============================================================================= 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 4.720 -8.243 2.461 -99.200 -91.000 TYR 8 0.840 3.184 6.837 -5.003 -99.200 -91.000 TYR 16 0.840 1.925 -4.074 -1.426 -99.200 -91.000 TYR 29 0.840 -10.214 -2.199 0.721 -99.200 -91.000 PHE 42 1.000 -0.139 -7.021 0.104 -99.200 -91.000 TYR 45 0.840 -1.891 -10.747 8.017 -99.200 -91.000 TYR 50 0.840 -5.511 -3.392 7.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afpA12 ALA 1 H 0.11 0.00 0.10 -0.55 8.40 8.07 1afpA12 ALA 1 HA 0.11 0.02 0.13 -0.75 4.34 3.85 1afpA12 ALA 1 HB3 0.13 -0.01 0.06 -0.04 1.41 1.54 1afpA12 THR 2 H 0.03 0.05 0.09 -0.55 8.28 7.90 1afpA12 THR 2 HA -0.49 0.13 0.41 -0.75 4.39 3.69 1afpA12 THR 2 HB -0.11 0.08 -0.03 -0.04 4.32 4.23 1afpA12 THR 2 HG23 -0.41 -0.03 -0.28 -0.04 1.22 0.46 1afpA12 TYR 3 H -0.16 0.16 0.22 -0.55 8.29 7.96 1afpA12 TYR 3 HA 0.03 0.25 0.83 -0.75 4.56 4.92 1afpA12 TYR 3 HB2 0.07 -0.16 0.10 -0.04 3.06 3.03 1afpA12 TYR 3 HB3 0.12 0.01 0.21 -0.04 2.98 3.27 1afpA12 TYR 3 HD2 0.19 0.00 -0.23 -0.04 7.15 7.07 1afpA12 TYR 3 HE2 0.16 -0.11 0.01 -0.04 6.85 6.87 1afpA12 ASN 4 H 0.17 0.29 0.28 -0.55 8.53 8.72 1afpA12 ASN 4 HA 0.07 0.29 0.95 -0.75 4.76 5.32 1afpA12 ASN 4 HB2 0.05 -0.01 0.03 -0.04 2.88 2.91 1afpA12 ASN 4 HB3 0.04 0.02 0.09 -0.04 2.79 2.90 1afpA12 ASN 4 HD21 0.05 0.04 -0.13 -0.04 7.03 6.95 1afpA12 ASN 4 HD22 0.05 -0.00 -0.05 -0.04 7.74 7.70 1afpA12 GLY 5 H 0.05 0.33 0.29 -0.55 8.43 8.57 1afpA12 GLY 5 HA2 0.04 0.03 0.49 -0.51 4.01 4.06 1afpA12 GLY 5 HA3 0.08 0.08 0.54 -0.51 4.01 4.20 1afpA12 LYS 6 H -0.02 0.40 0.20 -0.55 8.42 8.45 1afpA12 LYS 6 HA -0.05 0.37 0.59 -0.75 4.32 4.48 1afpA12 LYS 6 HB2 -0.16 -0.12 -0.08 -0.04 1.87 1.47 1afpA12 LYS 6 HB3 -0.13 -0.18 -0.08 -0.04 1.79 1.36 1afpA12 LYS 6 HG2 -0.02 0.30 -0.01 -0.04 1.46 1.69 1afpA12 LYS 6 HG3 -0.02 -0.21 -0.74 -0.04 1.46 0.46 1afpA12 LYS 6 HD2 -0.01 -0.11 -0.04 -0.04 1.69 1.49 1afpA12 LYS 6 HD3 -0.00 0.04 0.09 -0.04 1.68 1.77 1afpA12 LYS 6 HE2 0.00 -0.00 -0.07 -0.04 2.99 2.88 1afpA12 LYS 6 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 1afpA12 CYS 7 H -0.14 0.59 0.13 -0.55 8.50 8.54 1afpA12 CYS 7 HA -0.24 -0.00 1.00 -0.75 4.58 4.58 1afpA12 CYS 7 HB2 -0.01 0.06 0.09 -0.04 2.97 3.06 1afpA12 CYS 7 HB3 -0.01 -0.08 0.09 -0.04 2.97 2.93 1afpA12 TYR 8 H -0.01 0.35 0.15 -0.55 8.29 8.23 1afpA12 TYR 8 HA 0.02 0.11 0.89 -0.75 4.56 4.83 1afpA12 TYR 8 HB2 0.02 -0.01 0.03 -0.04 3.06 3.07 1afpA12 TYR 8 HB3 0.02 -0.09 0.01 -0.04 2.98 2.87 1afpA12 TYR 8 HD2 0.02 -0.05 -0.04 -0.04 7.15 7.04 1afpA12 TYR 8 HE2 0.01 0.05 -0.10 -0.04 6.85 6.77 1afpA12 LYS 9 H 0.14 0.07 0.06 -0.55 8.42 8.13 1afpA12 LYS 9 HA 0.06 0.16 0.51 -0.75 4.32 4.29 1afpA12 LYS 9 HB2 0.04 0.22 -0.10 -0.04 1.87 1.99 1afpA12 LYS 9 HB3 0.05 -0.02 -0.61 -0.04 1.79 1.16 1afpA12 LYS 9 HG2 0.07 -0.32 0.21 -0.04 1.46 1.38 1afpA12 LYS 9 HG3 0.05 0.05 0.03 -0.04 1.46 1.54 1afpA12 LYS 9 HD2 0.03 0.45 0.09 -0.04 1.69 2.23 1afpA12 LYS 9 HD3 0.04 -0.07 0.14 -0.04 1.68 1.75 1afpA12 LYS 9 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.89 1afpA12 LYS 9 HE3 0.02 0.10 0.00 -0.04 2.99 3.07 1afpA12 LYS 10 H 0.07 0.01 0.06 -0.55 8.42 8.00 1afpA12 LYS 10 HA 0.03 0.16 0.38 -0.75 4.32 4.13 1afpA12 LYS 10 HB2 0.02 -0.06 0.15 -0.04 1.87 1.94 1afpA12 LYS 10 HB3 -0.01 0.00 0.01 -0.04 1.79 1.75 1afpA12 LYS 10 HG2 0.00 0.07 0.03 -0.04 1.46 1.52 1afpA12 LYS 10 HG3 0.01 0.03 0.06 -0.04 1.46 1.51 1afpA12 LYS 10 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1afpA12 LYS 10 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 1afpA12 LYS 10 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 1afpA12 LYS 10 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1afpA12 ASP 11 H 0.09 -0.10 -0.37 -0.55 8.40 7.47 1afpA12 ASP 11 HA 0.04 0.23 0.58 -0.75 4.63 4.72 1afpA12 ASP 11 HB2 0.07 -0.12 -0.02 -0.04 2.71 2.59 1afpA12 ASP 11 HB3 0.13 -0.04 -0.15 -0.04 2.70 2.60 1afpA12 ASN 12 H 0.09 -0.17 -0.87 -0.55 8.53 7.04 1afpA12 ASN 12 HA 0.07 0.01 0.57 -0.75 4.76 4.66 1afpA12 ASN 12 HB2 0.04 0.19 0.03 -0.04 2.88 3.11 1afpA12 ASN 12 HB3 0.05 0.08 0.05 -0.04 2.79 2.94 1afpA12 ASN 12 HD21 0.03 0.05 0.09 -0.04 7.03 7.15 1afpA12 ASN 12 HD22 0.02 -0.00 0.04 -0.04 7.74 7.76 1afpA12 ILE 13 H 0.12 0.15 0.03 -0.55 8.25 8.00 1afpA12 ILE 13 HA 0.09 0.08 0.86 -0.75 4.18 4.47 1afpA12 ILE 13 HB 0.11 -0.12 -0.19 -0.04 1.89 1.65 1afpA12 ILE 13 HG12 0.19 0.06 -0.17 -0.04 1.49 1.53 1afpA12 ILE 13 HG13 0.25 -0.15 -0.18 -0.04 1.21 1.08 1afpA12 ILE 13 HG23 0.08 0.08 -0.21 -0.04 0.93 0.84 1afpA12 ILE 13 HD13 0.15 -0.05 -0.39 -0.04 0.88 0.54 1afpA12 CYS 14 H 0.12 0.19 -0.10 -0.55 8.50 8.16 1afpA12 CYS 14 HA 0.04 0.15 0.98 -0.75 4.58 4.99 1afpA12 CYS 14 HB2 0.15 0.19 0.02 -0.04 2.97 3.29 1afpA12 CYS 14 HB3 0.18 0.03 -0.14 -0.04 2.97 3.00 1afpA12 LYS 15 H -0.04 0.64 0.35 -0.55 8.42 8.82 1afpA12 LYS 15 HA -0.01 0.27 0.90 -0.75 4.32 4.72 1afpA12 LYS 15 HB2 -0.03 -0.02 -0.01 -0.04 1.87 1.77 1afpA12 LYS 15 HB3 -0.01 -0.12 -0.06 -0.04 1.79 1.55 1afpA12 LYS 15 HG2 -0.39 -0.05 -0.12 -0.04 1.46 0.86 1afpA12 LYS 15 HG3 -0.07 -0.13 0.01 -0.04 1.46 1.22 1afpA12 LYS 15 HD2 -0.06 -0.02 -0.11 -0.04 1.69 1.46 1afpA12 LYS 15 HD3 -0.02 0.02 -0.14 -0.04 1.68 1.50 1afpA12 LYS 15 HE2 0.05 0.02 -0.10 -0.04 2.99 2.92 1afpA12 LYS 15 HE3 0.23 -0.05 -0.11 -0.04 2.99 3.02 1afpA12 TYR 16 H -0.30 0.26 0.23 -0.55 8.29 7.93 1afpA12 TYR 16 HA -0.02 0.06 0.43 -0.75 4.56 4.27 1afpA12 TYR 16 HB2 0.08 0.01 -0.11 -0.04 3.06 3.01 1afpA12 TYR 16 HB3 0.05 0.21 -0.31 -0.04 2.98 2.88 1afpA12 TYR 16 HD2 0.02 0.04 -0.66 -0.04 7.15 6.51 1afpA12 TYR 16 HE2 -0.73 -0.03 -0.27 -0.04 6.85 5.77 1afpA12 LYS 17 H 0.06 0.27 0.19 -0.55 8.42 8.38 1afpA12 LYS 17 HA -0.13 0.14 0.54 -0.75 4.32 4.11 1afpA12 LYS 17 HB2 -0.06 -0.02 0.20 -0.04 1.87 1.95 1afpA12 LYS 17 HB3 -0.13 0.05 -0.05 -0.04 1.79 1.62 1afpA12 LYS 17 HG2 -0.07 0.24 -0.03 -0.04 1.46 1.55 1afpA12 LYS 17 HG3 -0.07 -0.02 0.10 -0.04 1.46 1.43 1afpA12 LYS 17 HD2 -0.04 -0.05 0.08 -0.04 1.69 1.63 1afpA12 LYS 17 HD3 -0.04 0.04 0.06 -0.04 1.68 1.70 1afpA12 LYS 17 HE2 -0.03 0.04 0.03 -0.04 2.99 2.99 1afpA12 LYS 17 HE3 -0.02 -0.07 0.04 -0.04 2.99 2.90 1afpA12 ALA 18 H -0.17 0.01 -0.13 -0.55 8.40 7.56 1afpA12 ALA 18 HA 0.03 0.21 0.49 -0.75 4.34 4.32 1afpA12 ALA 18 HB3 -0.10 -0.02 -0.01 -0.04 1.41 1.24 1afpA12 GLN 19 H 0.15 0.17 0.11 -0.55 8.47 8.35 1afpA12 GLN 19 HA -0.08 0.13 0.27 -0.75 4.36 3.93 1afpA12 GLN 19 HB2 0.10 0.06 0.07 -0.04 2.15 2.34 1afpA12 GLN 19 HB3 0.21 0.01 0.13 -0.04 2.02 2.34 1afpA12 GLN 19 HG2 0.09 0.03 -0.02 -0.04 2.40 2.47 1afpA12 GLN 19 HG3 0.05 -0.26 -0.02 -0.04 2.39 2.12 1afpA12 GLN 19 HE21 0.06 0.00 -0.04 -0.04 6.97 6.95 1afpA12 GLN 19 HE22 0.03 0.01 -0.08 -0.04 7.69 7.62 1afpA12 SER 20 H -0.01 -0.07 -0.48 -0.55 8.46 7.35 1afpA12 SER 20 HA -0.01 0.10 0.34 -0.75 4.49 4.16 1afpA12 SER 20 HB2 -0.03 0.02 -0.06 -0.04 3.95 3.84 1afpA12 SER 20 HB3 -0.01 0.06 0.05 -0.04 3.93 3.99 1afpA12 GLY 21 H -0.07 0.02 -0.15 -0.55 8.43 7.68 1afpA12 GLY 21 HA2 -0.08 0.08 0.22 -0.51 4.01 3.72 1afpA12 GLY 21 HA3 -0.05 0.19 0.83 -0.51 4.01 4.47 1afpA12 LYS 22 H -0.07 -0.11 -0.01 -0.55 8.42 7.67 1afpA12 LYS 22 HA -0.05 0.22 0.62 -0.75 4.32 4.35 1afpA12 LYS 22 HB2 -0.05 0.05 0.06 -0.04 1.87 1.89 1afpA12 LYS 22 HB3 -0.07 -0.08 0.21 -0.04 1.79 1.80 1afpA12 LYS 22 HG2 -0.06 0.08 0.02 -0.04 1.46 1.46 1afpA12 LYS 22 HG3 -0.04 0.04 0.04 -0.04 1.46 1.45 1afpA12 LYS 22 HD2 -0.05 0.00 0.07 -0.04 1.69 1.67 1afpA12 LYS 22 HD3 -0.08 0.10 0.17 -0.04 1.68 1.83 1afpA12 LYS 22 HE2 -0.04 0.00 0.02 -0.04 2.99 2.94 1afpA12 LYS 22 HE3 -0.04 0.01 0.04 -0.04 2.99 2.96 1afpA12 THR 23 H -0.12 0.24 0.18 -0.55 8.28 8.03 1afpA12 THR 23 HA -0.21 0.22 0.68 -0.75 4.39 4.32 1afpA12 THR 23 HB -0.08 -0.04 -0.10 -0.04 4.32 4.05 1afpA12 THR 23 HG23 -0.12 -0.03 -0.15 -0.04 1.22 0.88 1afpA12 ALA 24 H -0.70 1.10 0.40 -0.55 8.40 8.65 1afpA12 ALA 24 HA -0.33 0.15 1.03 -0.75 4.34 4.44 1afpA12 ALA 24 HB3 -0.70 0.02 -0.03 -0.04 1.41 0.66 1afpA12 ILE 25 H -0.17 0.18 0.18 -0.55 8.25 7.88 1afpA12 ILE 25 HA -0.03 0.42 0.99 -0.75 4.18 4.80 1afpA12 ILE 25 HB 0.00 0.02 -0.00 -0.04 1.89 1.86 1afpA12 ILE 25 HG12 -0.08 -0.03 -0.37 -0.04 1.49 0.96 1afpA12 ILE 25 HG13 -0.07 0.04 -0.08 -0.04 1.21 1.07 1afpA12 ILE 25 HG23 0.08 -0.05 -0.19 -0.04 0.93 0.73 1afpA12 ILE 25 HD13 0.06 0.00 -0.11 -0.04 0.88 0.79 1afpA12 CYS 26 H 0.16 0.30 0.13 -0.55 8.50 8.55 1afpA12 CYS 26 HA 0.11 0.15 0.84 -0.75 4.58 4.94 1afpA12 CYS 26 HB2 0.34 0.04 -0.29 -0.04 2.97 3.02 1afpA12 CYS 26 HB3 0.26 -0.08 0.03 -0.04 2.97 3.15 1afpA12 LYS 27 H 0.08 0.15 0.06 -0.55 8.42 8.16 1afpA12 LYS 27 HA 0.09 0.01 0.51 -0.75 4.32 4.18 1afpA12 LYS 27 HB2 0.07 0.16 0.00 -0.04 1.87 2.06 1afpA12 LYS 27 HB3 0.06 0.01 0.12 -0.04 1.79 1.94 1afpA12 LYS 27 HG2 0.05 -0.03 0.09 -0.04 1.46 1.54 1afpA12 LYS 27 HG3 0.07 -0.06 0.04 -0.04 1.46 1.47 1afpA12 LYS 27 HD2 0.04 0.01 0.00 -0.04 1.69 1.70 1afpA12 LYS 27 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.66 1afpA12 LYS 27 HE2 0.09 -0.03 -0.22 -0.04 2.99 2.79 1afpA12 LYS 27 HE3 0.06 0.08 -0.07 -0.04 2.99 3.02 1afpA12 CYS 28 H 0.08 0.92 0.50 -0.55 8.50 9.46 1afpA12 CYS 28 HA 0.12 -0.00 0.45 -0.75 4.58 4.40 1afpA12 CYS 28 HB2 0.06 0.12 -0.13 -0.04 2.97 2.98 1afpA12 CYS 28 HB3 0.03 -0.03 -0.10 -0.04 2.97 2.83 1afpA12 TYR 29 H 0.32 0.12 0.21 -0.55 8.29 8.40 1afpA12 TYR 29 HA -0.00 0.24 0.81 -0.75 4.56 4.85 1afpA12 TYR 29 HB2 -0.00 0.01 0.12 -0.04 3.06 3.14 1afpA12 TYR 29 HB3 0.01 0.11 0.02 -0.04 2.98 3.08 1afpA12 TYR 29 HD2 -0.02 0.03 0.08 -0.04 7.15 7.19 1afpA12 TYR 29 HE2 -0.08 -0.07 -0.03 -0.04 6.85 6.63 1afpA12 VAL 30 H -0.17 0.00 -0.30 -0.55 8.24 7.21 1afpA12 VAL 30 HA -0.39 0.25 0.84 -0.75 4.13 4.08 1afpA12 VAL 30 HB -0.34 0.00 0.14 -0.04 2.12 1.88 1afpA12 VAL 30 HG13 -1.08 0.05 -0.13 -0.04 0.97 -0.23 1afpA12 VAL 30 HG23 -0.32 0.02 0.08 -0.04 0.95 0.69 1afpA12 LYS 31 H -0.17 0.10 0.08 -0.55 8.42 7.88 1afpA12 LYS 31 HA -0.07 0.13 0.71 -0.75 4.32 4.34 1afpA12 LYS 31 HB2 -0.10 -0.08 0.13 -0.04 1.87 1.78 1afpA12 LYS 31 HB3 -0.05 0.08 0.08 -0.04 1.79 1.85 1afpA12 LYS 31 HG2 -0.04 0.06 0.03 -0.04 1.46 1.46 1afpA12 LYS 31 HG3 -0.07 -0.01 -0.02 -0.04 1.46 1.32 1afpA12 LYS 31 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 1afpA12 LYS 31 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.56 1afpA12 LYS 31 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1afpA12 LYS 31 HE3 -0.02 0.06 -0.03 -0.04 2.99 2.96 1afpA12 LYS 32 H -0.03 0.18 0.13 -0.55 8.42 8.13 1afpA12 LYS 32 HA 0.00 -0.00 0.25 -0.75 4.32 3.82 1afpA12 LYS 32 HB2 -0.00 0.04 0.12 -0.04 1.87 1.99 1afpA12 LYS 32 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 1afpA12 LYS 32 HG2 0.02 0.30 -0.08 -0.04 1.46 1.66 1afpA12 LYS 32 HG3 0.02 -0.06 0.15 -0.04 1.46 1.53 1afpA12 LYS 32 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1afpA12 LYS 32 HD3 0.01 -0.01 0.03 -0.04 1.68 1.68 1afpA12 LYS 32 HE2 0.00 -0.03 0.01 -0.04 2.99 2.92 1afpA12 LYS 32 HE3 0.00 0.03 -0.07 -0.04 2.99 2.91 1afpA12 CYS 33 H 0.03 0.06 0.13 -0.55 8.50 8.17 1afpA12 CYS 33 HA 0.01 0.18 0.44 -0.75 4.58 4.46 1afpA12 CYS 33 HB2 0.03 0.09 -0.14 -0.04 2.97 2.91 1afpA12 CYS 33 HB3 0.05 0.04 -0.20 -0.04 2.97 2.82 1afpA12 PRO 34 HA 0.01 0.15 0.52 -0.51 4.44 4.61 1afpA12 PRO 34 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 1afpA12 PRO 34 HB3 0.01 0.05 0.10 -0.04 2.02 2.13 1afpA12 PRO 34 HG2 0.01 0.02 0.15 -0.04 2.03 2.16 1afpA12 PRO 34 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1afpA12 PRO 34 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 1afpA12 PRO 34 HD3 0.01 0.22 0.22 -0.04 3.65 4.06 1afpA12 ARG 35 H 0.03 0.25 0.02 -0.55 8.46 8.21 1afpA12 ARG 35 HA 0.05 -0.08 0.39 -0.75 4.34 3.95 1afpA12 ARG 35 HB2 0.04 -0.02 0.14 -0.04 1.90 2.01 1afpA12 ARG 35 HB3 0.03 0.30 0.13 -0.04 1.80 2.21 1afpA12 ARG 35 HG2 0.02 -0.13 -0.08 -0.04 1.67 1.44 1afpA12 ARG 35 HG3 0.03 0.13 -0.13 -0.04 1.67 1.67 1afpA12 ARG 35 HD2 0.02 0.04 -0.06 -0.04 3.22 3.17 1afpA12 ARG 35 HD3 0.02 -0.02 -0.17 -0.04 3.22 3.01 1afpA12 ASP 36 H 0.11 0.05 0.24 -0.55 8.40 8.25 1afpA12 ASP 36 HA 0.25 0.12 0.62 -0.75 4.63 4.87 1afpA12 ASP 36 HB2 0.27 -0.12 0.21 -0.04 2.71 3.03 1afpA12 ASP 36 HB3 0.13 0.05 0.18 -0.04 2.70 3.01 1afpA12 GLY 37 H -0.08 0.17 0.16 -0.55 8.43 8.13 1afpA12 GLY 37 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 1afpA12 GLY 37 HA3 0.03 0.17 0.72 -0.51 4.01 4.42 1afpA12 ALA 38 H 0.00 0.64 -0.20 -0.55 8.40 8.30 1afpA12 ALA 38 HA 0.00 -0.03 0.44 -0.75 4.34 3.99 1afpA12 ALA 38 HB3 0.00 -0.01 0.18 -0.04 1.41 1.54 1afpA12 LYS 39 H 0.00 0.01 0.31 -0.55 8.42 8.19 1afpA12 LYS 39 HA -0.00 0.38 0.69 -0.75 4.32 4.64 1afpA12 LYS 39 HB2 0.01 0.00 0.25 -0.04 1.87 2.08 1afpA12 LYS 39 HB3 0.01 -0.06 0.14 -0.04 1.79 1.84 1afpA12 LYS 39 HG2 0.02 -0.03 0.25 -0.04 1.46 1.66 1afpA12 LYS 39 HG3 0.01 -0.03 0.11 -0.04 1.46 1.52 1afpA12 LYS 39 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1afpA12 LYS 39 HD3 0.02 0.01 -0.20 -0.04 1.68 1.47 1afpA12 LYS 39 HE2 0.03 0.01 -0.12 -0.04 2.99 2.87 1afpA12 LYS 39 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 1afpA12 CYS 40 H 0.02 0.21 0.09 -0.55 8.50 8.28 1afpA12 CYS 40 HA 0.03 0.26 0.50 -0.75 4.58 4.62 1afpA12 CYS 40 HB2 0.05 -0.05 -0.27 -0.04 2.97 2.66 1afpA12 CYS 40 HB3 0.03 0.16 -0.14 -0.04 2.97 2.98 1afpA12 GLU 41 H 0.03 0.31 0.10 -0.55 8.60 8.49 1afpA12 GLU 41 HA 0.02 0.22 0.87 -0.75 4.29 4.65 1afpA12 GLU 41 HB2 -0.10 -0.11 0.02 -0.04 2.09 1.85 1afpA12 GLU 41 HB3 -0.02 0.07 0.07 -0.04 1.99 2.08 1afpA12 GLU 41 HG2 -0.01 0.06 0.05 -0.04 2.34 2.40 1afpA12 GLU 41 HG3 -0.05 -0.11 0.08 -0.04 2.34 2.22 1afpA12 PHE 42 H -0.04 0.14 0.00 -0.55 8.34 7.89 1afpA12 PHE 42 HA -0.34 0.24 1.04 -0.75 4.62 4.81 1afpA12 PHE 42 HB2 -1.53 0.07 -0.21 -0.04 3.15 1.43 1afpA12 PHE 42 HB3 -0.64 -0.07 0.03 -0.04 3.06 2.34 1afpA12 PHE 42 HD2 -0.53 -0.02 -0.17 -0.04 7.28 6.52 1afpA12 PHE 42 HE2 0.01 -0.00 -0.15 -0.04 7.38 7.20 1afpA12 PHE 42 HZ 0.05 -0.01 -0.06 -0.04 7.32 7.26 1afpA12 ASP 43 H -0.54 0.26 0.16 -0.55 8.40 7.73 1afpA12 ASP 43 HA -0.96 0.06 0.40 -0.75 4.63 3.38 1afpA12 ASP 43 HB2 -0.54 0.12 0.15 -0.04 2.71 2.39 1afpA12 ASP 43 HB3 -0.55 -0.30 0.17 -0.04 2.70 1.97 1afpA12 SER 44 H -1.40 0.16 0.07 -0.55 8.46 6.75 1afpA12 SER 44 HA -0.53 0.24 0.83 -0.75 4.49 4.27 1afpA12 SER 44 HB2 -0.12 0.01 0.12 -0.04 3.95 3.92 1afpA12 SER 44 HB3 -0.59 0.17 -0.07 -0.04 3.93 3.40 1afpA12 TYR 45 H -0.69 -0.14 -0.22 -0.55 8.29 6.69 1afpA12 TYR 45 HA -0.09 0.30 0.87 -0.75 4.56 4.88 1afpA12 TYR 45 HB2 -0.10 -0.00 -0.06 -0.04 3.06 2.85 1afpA12 TYR 45 HB3 -0.08 0.09 0.06 -0.04 2.98 3.01 1afpA12 TYR 45 HD2 -0.13 0.15 -0.39 -0.04 7.15 6.74 1afpA12 TYR 45 HE2 -0.16 0.11 -0.03 -0.04 6.85 6.72 1afpA12 LYS 46 H -0.24 -0.22 -0.10 -0.55 8.42 7.30 1afpA12 LYS 46 HA -0.03 0.28 0.80 -0.75 4.32 4.62 1afpA12 LYS 46 HB2 -0.05 -0.17 0.01 -0.04 1.87 1.62 1afpA12 LYS 46 HB3 -0.04 0.07 -0.09 -0.04 1.79 1.69 1afpA12 LYS 46 HG2 0.02 0.30 -0.19 -0.04 1.46 1.56 1afpA12 LYS 46 HG3 0.05 -0.06 -0.18 -0.04 1.46 1.23 1afpA12 LYS 46 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 1afpA12 LYS 46 HD3 0.00 0.05 0.00 -0.04 1.68 1.70 1afpA12 LYS 46 HE2 0.04 -0.04 -0.05 -0.04 2.99 2.90 1afpA12 LYS 46 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.94 1afpA12 GLY 47 H -0.32 -0.19 0.11 -0.55 8.43 7.48 1afpA12 GLY 47 HA2 -0.50 0.18 0.29 -0.51 4.01 3.47 1afpA12 GLY 47 HA3 -0.03 0.24 0.88 -0.51 4.01 4.59 1afpA12 LYS 48 H -0.28 -0.12 0.20 -0.55 8.42 7.66 1afpA12 LYS 48 HA -0.08 0.31 0.88 -0.75 4.32 4.68 1afpA12 LYS 48 HB2 0.13 -0.09 0.02 -0.04 1.87 1.89 1afpA12 LYS 48 HB3 0.19 0.02 0.01 -0.04 1.79 1.97 1afpA12 LYS 48 HG2 -0.09 -0.11 -0.26 -0.04 1.46 0.96 1afpA12 LYS 48 HG3 -0.01 0.04 -0.08 -0.04 1.46 1.37 1afpA12 LYS 48 HD2 -0.96 -0.02 0.01 -0.04 1.69 0.68 1afpA12 LYS 48 HD3 -0.28 0.24 -0.24 -0.04 1.68 1.36 1afpA12 LYS 48 HE2 -0.21 0.02 -0.13 -0.04 2.99 2.62 1afpA12 LYS 48 HE3 -0.31 -0.02 -0.07 -0.04 2.99 2.55 1afpA12 CYS 49 H 0.22 0.21 0.08 -0.55 8.50 8.46 1afpA12 CYS 49 HA 0.13 0.25 0.99 -0.75 4.58 5.19 1afpA12 CYS 49 HB2 0.14 -0.05 -0.03 -0.04 2.97 2.98 1afpA12 CYS 49 HB3 0.19 0.07 -0.04 -0.04 2.97 3.15 1afpA12 TYR 50 H 0.28 0.42 0.10 -0.55 8.29 8.53 1afpA12 TYR 50 HA -0.00 0.05 0.54 -0.75 4.56 4.40 1afpA12 TYR 50 HB2 -0.07 0.10 0.20 -0.04 3.06 3.26 1afpA12 TYR 50 HB3 -0.03 0.06 0.23 -0.04 2.98 3.19 1afpA12 TYR 50 HD2 -0.06 -0.00 -0.09 -0.04 7.15 6.96 1afpA12 TYR 50 HE2 -0.05 -0.02 -0.03 -0.04 6.85 6.71 1afpA12 CYS 51 H 0.03 0.46 -0.18 -0.55 8.50 8.26 1afpA12 CYS 51 HA 0.04 0.03 0.04 -0.75 4.58 3.94 1afpA12 CYS 51 HB2 0.01 0.09 -0.02 -0.04 2.97 3.01 1afpA12 CYS 51 HB3 0.03 -0.07 -0.08 -0.04 2.97 2.80