============================================================================= 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 4.286 -8.526 1.816 -99.200 -91.000 TYR 8 0.840 3.315 7.871 -3.821 -99.200 -91.000 TYR 16 0.840 2.698 -3.412 -1.480 -99.200 -91.000 TYR 29 0.840 -9.389 -0.209 2.220 -99.200 -91.000 PHE 42 1.000 -0.716 -6.762 0.021 -99.200 -91.000 TYR 45 0.840 -5.521 -9.464 7.921 -99.200 -91.000 TYR 50 0.840 -4.802 -3.209 7.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afpA17 ALA 1 H -0.12 0.00 0.09 -0.55 8.40 7.82 1afpA17 ALA 1 HA -0.25 0.02 0.14 -0.75 4.34 3.49 1afpA17 ALA 1 HB3 -0.10 -0.03 0.08 -0.04 1.41 1.32 1afpA17 THR 2 H -0.27 0.17 0.12 -0.55 8.28 7.75 1afpA17 THR 2 HA -0.35 0.39 0.97 -0.75 4.39 4.63 1afpA17 THR 2 HB -0.15 0.01 -0.06 -0.04 4.32 4.08 1afpA17 THR 2 HG23 -0.22 -0.01 -0.37 -0.04 1.22 0.58 1afpA17 TYR 3 H 0.15 0.47 0.27 -0.55 8.29 8.63 1afpA17 TYR 3 HA 0.10 0.19 1.00 -0.75 4.56 5.09 1afpA17 TYR 3 HB2 0.39 -0.11 0.08 -0.04 3.06 3.38 1afpA17 TYR 3 HB3 0.36 0.31 0.01 -0.04 2.98 3.61 1afpA17 TYR 3 HD2 0.21 0.20 0.02 -0.04 7.15 7.53 1afpA17 TYR 3 HE2 0.03 -0.04 0.03 -0.04 6.85 6.82 1afpA17 ASN 4 H 0.13 0.16 0.20 -0.55 8.53 8.47 1afpA17 ASN 4 HA 0.07 0.25 0.90 -0.75 4.76 5.23 1afpA17 ASN 4 HB2 0.07 0.00 0.04 -0.04 2.88 2.95 1afpA17 ASN 4 HB3 0.05 0.04 0.14 -0.04 2.79 2.98 1afpA17 ASN 4 HD21 0.02 0.03 -0.11 -0.04 7.03 6.93 1afpA17 ASN 4 HD22 -0.01 0.00 -0.09 -0.04 7.74 7.60 1afpA17 GLY 5 H 0.07 0.42 0.38 -0.55 8.43 8.75 1afpA17 GLY 5 HA2 0.12 -0.02 0.49 -0.51 4.01 4.08 1afpA17 GLY 5 HA3 0.19 0.17 0.64 -0.51 4.01 4.51 1afpA17 LYS 6 H 0.14 0.88 0.42 -0.55 8.42 9.30 1afpA17 LYS 6 HA -0.02 0.36 0.78 -0.75 4.32 4.69 1afpA17 LYS 6 HB2 -0.02 -0.14 -0.01 -0.04 1.87 1.66 1afpA17 LYS 6 HB3 -0.18 0.01 -0.02 -0.04 1.79 1.56 1afpA17 LYS 6 HG2 -0.01 0.23 -0.17 -0.04 1.46 1.47 1afpA17 LYS 6 HG3 0.05 -0.20 -0.53 -0.04 1.46 0.73 1afpA17 LYS 6 HD2 0.02 -0.09 -0.03 -0.04 1.69 1.55 1afpA17 LYS 6 HD3 -0.03 0.07 0.03 -0.04 1.68 1.71 1afpA17 LYS 6 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1afpA17 LYS 6 HE3 0.03 0.01 -0.07 -0.04 2.99 2.92 1afpA17 CYS 7 H -0.17 0.67 0.15 -0.55 8.50 8.60 1afpA17 CYS 7 HA 0.20 -0.00 0.98 -0.75 4.58 5.00 1afpA17 CYS 7 HB2 0.07 0.00 0.17 -0.04 2.97 3.17 1afpA17 CYS 7 HB3 0.08 -0.08 0.13 -0.04 2.97 3.06 1afpA17 TYR 8 H 0.28 0.45 0.25 -0.55 8.29 8.72 1afpA17 TYR 8 HA 0.02 0.13 0.60 -0.75 4.56 4.56 1afpA17 TYR 8 HB2 0.02 -0.06 -0.04 -0.04 3.06 2.94 1afpA17 TYR 8 HB3 0.01 -0.05 0.04 -0.04 2.98 2.95 1afpA17 TYR 8 HD2 0.02 -0.01 -0.13 -0.04 7.15 6.98 1afpA17 TYR 8 HE2 0.02 0.07 -0.14 -0.04 6.85 6.77 1afpA17 LYS 9 H 0.09 0.08 0.03 -0.55 8.42 8.07 1afpA17 LYS 9 HA 0.05 0.22 0.58 -0.75 4.32 4.41 1afpA17 LYS 9 HB2 0.04 -0.14 0.13 -0.04 1.87 1.86 1afpA17 LYS 9 HB3 0.03 0.10 -0.00 -0.04 1.79 1.87 1afpA17 LYS 9 HG2 0.02 0.13 -0.02 -0.04 1.46 1.54 1afpA17 LYS 9 HG3 0.02 -0.21 -0.60 -0.04 1.46 0.63 1afpA17 LYS 9 HD2 0.01 0.03 -0.26 -0.04 1.69 1.42 1afpA17 LYS 9 HD3 0.01 -0.10 -0.02 -0.04 1.68 1.53 1afpA17 LYS 9 HE2 0.00 -0.07 0.02 -0.04 2.99 2.90 1afpA17 LYS 9 HE3 -0.00 0.01 0.17 -0.04 2.99 3.14 1afpA17 LYS 10 H 0.07 0.06 0.09 -0.55 8.42 8.09 1afpA17 LYS 10 HA 0.03 0.13 0.34 -0.75 4.32 4.07 1afpA17 LYS 10 HB2 0.05 -0.04 0.16 -0.04 1.87 1.99 1afpA17 LYS 10 HB3 0.04 -0.02 0.03 -0.04 1.79 1.79 1afpA17 LYS 10 HG2 0.02 0.01 0.01 -0.04 1.46 1.45 1afpA17 LYS 10 HG3 0.01 0.07 0.00 -0.04 1.46 1.50 1afpA17 LYS 10 HD2 0.01 0.05 0.03 -0.04 1.69 1.74 1afpA17 LYS 10 HD3 0.02 -0.04 0.06 -0.04 1.68 1.68 1afpA17 LYS 10 HE2 0.02 0.02 0.02 -0.04 2.99 3.00 1afpA17 LYS 10 HE3 0.01 0.03 0.02 -0.04 2.99 3.02 1afpA17 ASP 11 H 0.08 -0.12 -0.42 -0.55 8.40 7.39 1afpA17 ASP 11 HA 0.00 0.17 0.47 -0.75 4.63 4.52 1afpA17 ASP 11 HB2 0.02 -0.14 -0.09 -0.04 2.71 2.46 1afpA17 ASP 11 HB3 -0.04 0.04 -0.06 -0.04 2.70 2.60 1afpA17 ASN 12 H 0.09 -0.22 -0.71 -0.55 8.53 7.15 1afpA17 ASN 12 HA 0.07 0.08 0.64 -0.75 4.76 4.80 1afpA17 ASN 12 HB2 0.03 0.14 -0.16 -0.04 2.88 2.85 1afpA17 ASN 12 HB3 0.04 0.00 0.29 -0.04 2.79 3.08 1afpA17 ASN 12 HD21 0.03 -0.00 0.26 -0.04 7.03 7.27 1afpA17 ASN 12 HD22 0.00 0.07 0.14 -0.04 7.74 7.91 1afpA17 ILE 13 H 0.15 -0.02 -0.03 -0.55 8.25 7.79 1afpA17 ILE 13 HA 0.08 0.09 0.82 -0.75 4.18 4.42 1afpA17 ILE 13 HB 0.07 -0.19 -0.14 -0.04 1.89 1.59 1afpA17 ILE 13 HG12 -0.02 0.09 -0.16 -0.04 1.49 1.35 1afpA17 ILE 13 HG13 0.07 -0.16 -0.29 -0.04 1.21 0.78 1afpA17 ILE 13 HG23 0.03 0.08 -0.16 -0.04 0.93 0.84 1afpA17 ILE 13 HD13 0.05 -0.01 -0.32 -0.04 0.88 0.56 1afpA17 CYS 14 H 0.11 0.03 -0.16 -0.55 8.50 7.94 1afpA17 CYS 14 HA 0.15 0.18 0.92 -0.75 4.58 5.09 1afpA17 CYS 14 HB2 0.08 0.03 -0.26 -0.04 2.97 2.77 1afpA17 CYS 14 HB3 0.04 0.12 0.03 -0.04 2.97 3.12 1afpA17 LYS 15 H 0.26 0.84 0.38 -0.55 8.42 9.35 1afpA17 LYS 15 HA 0.18 -0.10 0.96 -0.75 4.32 4.61 1afpA17 LYS 15 HB2 0.25 0.04 0.08 -0.04 1.87 2.20 1afpA17 LYS 15 HB3 0.08 0.03 0.08 -0.04 1.79 1.94 1afpA17 LYS 15 HG2 0.03 0.02 -0.08 -0.04 1.46 1.39 1afpA17 LYS 15 HG3 0.20 -0.11 -0.14 -0.04 1.46 1.36 1afpA17 LYS 15 HD2 -0.44 -0.06 -0.12 -0.04 1.69 1.02 1afpA17 LYS 15 HD3 0.16 0.03 -0.07 -0.04 1.68 1.76 1afpA17 LYS 15 HE2 -0.05 0.04 -0.05 -0.04 2.99 2.88 1afpA17 LYS 15 HE3 -0.15 0.01 -0.08 -0.04 2.99 2.73 1afpA17 TYR 16 H -0.08 0.12 0.27 -0.55 8.29 8.04 1afpA17 TYR 16 HA 0.05 0.09 0.53 -0.75 4.56 4.48 1afpA17 TYR 16 HB2 0.09 0.24 -0.24 -0.04 3.06 3.11 1afpA17 TYR 16 HB3 0.06 0.08 -0.51 -0.04 2.98 2.57 1afpA17 TYR 16 HD2 0.04 -0.02 -0.49 -0.04 7.15 6.64 1afpA17 TYR 16 HE2 -0.26 0.04 -0.25 -0.04 6.85 6.33 1afpA17 LYS 17 H 0.17 0.35 0.16 -0.55 8.42 8.56 1afpA17 LYS 17 HA -0.11 0.14 0.89 -0.75 4.32 4.49 1afpA17 LYS 17 HB2 0.08 -0.00 0.16 -0.04 1.87 2.07 1afpA17 LYS 17 HB3 0.06 0.10 0.02 -0.04 1.79 1.93 1afpA17 LYS 17 HG2 -0.03 0.04 0.06 -0.04 1.46 1.49 1afpA17 LYS 17 HG3 0.01 -0.04 -0.06 -0.04 1.46 1.32 1afpA17 LYS 17 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 1afpA17 LYS 17 HD3 0.03 0.03 -0.00 -0.04 1.68 1.70 1afpA17 LYS 17 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 1afpA17 LYS 17 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1afpA17 ALA 18 H -0.20 0.19 0.09 -0.55 8.40 7.93 1afpA17 ALA 18 HA -0.39 0.20 0.43 -0.75 4.34 3.82 1afpA17 ALA 18 HB3 -0.27 -0.01 0.02 -0.04 1.41 1.11 1afpA17 GLN 19 H -0.02 0.17 0.12 -0.55 8.47 8.19 1afpA17 GLN 19 HA 0.30 0.14 0.34 -0.75 4.36 4.39 1afpA17 GLN 19 HB2 0.35 -0.01 0.16 -0.04 2.15 2.61 1afpA17 GLN 19 HB3 0.14 0.03 0.01 -0.04 2.02 2.16 1afpA17 GLN 19 HG2 0.14 0.04 0.05 -0.04 2.40 2.59 1afpA17 GLN 19 HG3 0.26 0.01 0.03 -0.04 2.39 2.66 1afpA17 GLN 19 HE21 0.07 0.01 -0.03 -0.04 6.97 6.98 1afpA17 GLN 19 HE22 0.06 0.01 -0.01 -0.04 7.69 7.71 1afpA17 SER 20 H 0.02 -0.05 -0.18 -0.55 8.46 7.70 1afpA17 SER 20 HA 0.03 0.34 0.93 -0.75 4.49 5.04 1afpA17 SER 20 HB2 0.02 -0.06 0.03 -0.04 3.95 3.90 1afpA17 SER 20 HB3 0.00 0.02 0.12 -0.04 3.93 4.04 1afpA17 GLY 21 H -0.02 0.25 -0.54 -0.55 8.43 7.56 1afpA17 GLY 21 HA2 -0.09 -0.11 0.38 -0.51 4.01 3.68 1afpA17 GLY 21 HA3 -0.05 0.17 0.42 -0.51 4.01 4.05 1afpA17 LYS 22 H -0.05 -0.16 -0.61 -0.55 8.42 7.04 1afpA17 LYS 22 HA -0.05 0.16 0.34 -0.75 4.32 4.01 1afpA17 LYS 22 HB2 -0.04 -0.18 0.01 -0.04 1.87 1.63 1afpA17 LYS 22 HB3 -0.04 0.04 0.01 -0.04 1.79 1.77 1afpA17 LYS 22 HG2 -0.02 0.10 -0.02 -0.04 1.46 1.47 1afpA17 LYS 22 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.37 1afpA17 LYS 22 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1afpA17 LYS 22 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 1afpA17 LYS 22 HE2 -0.03 0.05 0.04 -0.04 2.99 3.01 1afpA17 LYS 22 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 1afpA17 THR 23 H -0.18 -0.26 -0.60 -0.55 8.28 6.69 1afpA17 THR 23 HA -0.18 0.29 0.84 -0.75 4.39 4.59 1afpA17 THR 23 HB -0.25 -0.17 -0.05 -0.04 4.32 3.81 1afpA17 THR 23 HG23 -0.79 -0.01 -0.24 -0.04 1.22 0.13 1afpA17 ALA 24 H -0.38 0.21 0.00 -0.55 8.40 7.68 1afpA17 ALA 24 HA -0.45 0.03 0.48 -0.75 4.34 3.66 1afpA17 ALA 24 HB3 -0.15 0.01 -0.01 -0.04 1.41 1.22 1afpA17 ILE 25 H -0.19 -0.11 0.26 -0.55 8.25 7.66 1afpA17 ILE 25 HA 0.09 0.07 0.25 -0.75 4.18 3.83 1afpA17 ILE 25 HB -0.04 0.20 0.06 -0.04 1.89 2.08 1afpA17 ILE 25 HG12 -0.04 -0.00 -0.10 -0.04 1.49 1.31 1afpA17 ILE 25 HG13 -0.04 -0.12 -0.07 -0.04 1.21 0.94 1afpA17 ILE 25 HG23 0.00 -0.05 -0.14 -0.04 0.93 0.70 1afpA17 ILE 25 HD13 -0.07 0.11 -0.23 -0.04 0.88 0.65 1afpA17 CYS 26 H 0.11 0.01 0.05 -0.55 8.50 8.13 1afpA17 CYS 26 HA 0.01 0.13 0.69 -0.75 4.58 4.65 1afpA17 CYS 26 HB2 -0.04 0.06 -0.10 -0.04 2.97 2.86 1afpA17 CYS 26 HB3 0.04 -0.02 -0.03 -0.04 2.97 2.92 1afpA17 LYS 27 H 0.03 0.15 0.09 -0.55 8.42 8.13 1afpA17 LYS 27 HA 0.06 0.05 0.50 -0.75 4.32 4.17 1afpA17 LYS 27 HB2 0.05 -0.04 0.01 -0.04 1.87 1.85 1afpA17 LYS 27 HB3 0.05 0.16 0.08 -0.04 1.79 2.04 1afpA17 LYS 27 HG2 0.02 -0.04 0.09 -0.04 1.46 1.49 1afpA17 LYS 27 HG3 0.02 -0.03 0.10 -0.04 1.46 1.51 1afpA17 LYS 27 HD2 0.02 -0.02 0.02 -0.04 1.69 1.66 1afpA17 LYS 27 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 1afpA17 LYS 27 HE2 0.02 0.14 0.03 -0.04 2.99 3.13 1afpA17 LYS 27 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 1afpA17 CYS 28 H 0.08 0.63 0.32 -0.55 8.50 8.99 1afpA17 CYS 28 HA 0.18 0.01 0.67 -0.75 4.58 4.70 1afpA17 CYS 28 HB2 0.07 -0.02 -0.05 -0.04 2.97 2.94 1afpA17 CYS 28 HB3 0.07 0.33 -0.05 -0.04 2.97 3.29 1afpA17 TYR 29 H 0.47 0.06 0.11 -0.55 8.29 8.38 1afpA17 TYR 29 HA 0.04 0.10 0.23 -0.75 4.56 4.17 1afpA17 TYR 29 HB2 0.05 -0.02 0.17 -0.04 3.06 3.21 1afpA17 TYR 29 HB3 0.06 0.07 0.15 -0.04 2.98 3.22 1afpA17 TYR 29 HD2 0.06 0.06 0.08 -0.04 7.15 7.30 1afpA17 TYR 29 HE2 0.08 0.15 0.06 -0.04 6.85 7.10 1afpA17 VAL 30 H -0.07 0.07 0.08 -0.55 8.24 7.77 1afpA17 VAL 30 HA -0.20 0.07 0.33 -0.75 4.13 3.58 1afpA17 VAL 30 HB -0.58 -0.10 0.14 -0.04 2.12 1.53 1afpA17 VAL 30 HG13 -0.16 0.00 -0.09 -0.04 0.97 0.69 1afpA17 VAL 30 HG23 0.04 0.01 0.07 -0.04 0.95 1.03 1afpA17 LYS 31 H -2.13 -0.03 -0.22 -0.55 8.42 5.48 1afpA17 LYS 31 HA -0.24 0.00 0.35 -0.75 4.32 3.69 1afpA17 LYS 31 HB2 -0.19 -0.08 0.09 -0.04 1.87 1.65 1afpA17 LYS 31 HB3 0.11 -0.01 0.13 -0.04 1.79 1.97 1afpA17 LYS 31 HG2 0.06 -0.16 -0.06 -0.04 1.46 1.26 1afpA17 LYS 31 HG3 -0.05 0.14 -0.03 -0.04 1.46 1.49 1afpA17 LYS 31 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.61 1afpA17 LYS 31 HD3 0.09 -0.06 -0.02 -0.04 1.68 1.66 1afpA17 LYS 31 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.85 1afpA17 LYS 31 HE3 -0.01 0.05 -0.06 -0.04 2.99 2.94 1afpA17 LYS 32 H -0.12 0.09 0.39 -0.55 8.42 8.22 1afpA17 LYS 32 HA -0.04 0.18 0.41 -0.75 4.32 4.11 1afpA17 LYS 32 HB2 -0.06 0.09 0.20 -0.04 1.87 2.06 1afpA17 LYS 32 HB3 -0.03 -0.06 0.04 -0.04 1.79 1.69 1afpA17 LYS 32 HG2 -0.00 -0.09 0.15 -0.04 1.46 1.47 1afpA17 LYS 32 HG3 -0.01 0.08 0.13 -0.04 1.46 1.62 1afpA17 LYS 32 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1afpA17 LYS 32 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.64 1afpA17 LYS 32 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 1afpA17 LYS 32 HE3 -0.03 0.04 0.06 -0.04 2.99 3.02 1afpA17 CYS 33 H 0.02 0.12 0.14 -0.55 8.50 8.23 1afpA17 CYS 33 HA 0.02 0.14 0.38 -0.75 4.58 4.37 1afpA17 CYS 33 HB2 0.06 0.09 -0.02 -0.04 2.97 3.06 1afpA17 CYS 33 HB3 0.04 -0.06 -0.31 -0.04 2.97 2.61 1afpA17 PRO 34 HA -0.01 0.13 0.51 -0.51 4.44 4.56 1afpA17 PRO 34 HB2 -0.01 -0.00 -0.00 -0.04 2.28 2.22 1afpA17 PRO 34 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1afpA17 PRO 34 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.07 1afpA17 PRO 34 HG3 -0.00 0.14 0.08 -0.04 2.03 2.20 1afpA17 PRO 34 HD2 -0.01 0.04 0.15 -0.04 3.68 3.82 1afpA17 PRO 34 HD3 0.01 0.21 0.20 -0.04 3.65 4.03 1afpA17 ARG 35 H -0.03 0.27 -0.02 -0.55 8.46 8.13 1afpA17 ARG 35 HA -0.00 -0.02 0.34 -0.75 4.34 3.90 1afpA17 ARG 35 HB2 -0.02 -0.01 0.12 -0.04 1.90 1.95 1afpA17 ARG 35 HB3 -0.01 0.24 0.21 -0.04 1.80 2.20 1afpA17 ARG 35 HG2 -0.03 -0.16 -0.35 -0.04 1.67 1.10 1afpA17 ARG 35 HG3 -0.04 0.07 -0.18 -0.04 1.67 1.48 1afpA17 ARG 35 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 1afpA17 ARG 35 HD3 -0.01 0.02 -0.12 -0.04 3.22 3.06 1afpA17 ASP 36 H -0.01 0.12 0.22 -0.55 8.40 8.19 1afpA17 ASP 36 HA -0.26 0.05 0.69 -0.75 4.63 4.35 1afpA17 ASP 36 HB2 0.19 -0.09 0.20 -0.04 2.71 2.97 1afpA17 ASP 36 HB3 0.03 0.02 0.23 -0.04 2.70 2.94 1afpA17 GLY 37 H -0.96 0.29 0.28 -0.55 8.43 7.50 1afpA17 GLY 37 HA2 -0.28 -0.04 0.37 -0.51 4.01 3.56 1afpA17 GLY 37 HA3 -0.15 0.12 0.62 -0.51 4.01 4.09 1afpA17 ALA 38 H -0.17 0.46 -0.48 -0.55 8.40 7.66 1afpA17 ALA 38 HA -0.06 -0.04 0.38 -0.75 4.34 3.87 1afpA17 ALA 38 HB3 -0.05 0.01 0.13 -0.04 1.41 1.45 1afpA17 LYS 39 H -0.02 0.01 0.28 -0.55 8.42 8.14 1afpA17 LYS 39 HA -0.00 0.35 0.81 -0.75 4.32 4.73 1afpA17 LYS 39 HB2 -0.00 -0.00 0.24 -0.04 1.87 2.06 1afpA17 LYS 39 HB3 0.00 -0.06 0.16 -0.04 1.79 1.85 1afpA17 LYS 39 HG2 0.03 0.05 0.30 -0.04 1.46 1.79 1afpA17 LYS 39 HG3 0.02 -0.06 0.12 -0.04 1.46 1.50 1afpA17 LYS 39 HD2 0.02 -0.01 -0.11 -0.04 1.69 1.55 1afpA17 LYS 39 HD3 0.03 -0.04 -0.23 -0.04 1.68 1.40 1afpA17 LYS 39 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.86 1afpA17 LYS 39 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1afpA17 CYS 40 H 0.03 0.32 0.17 -0.55 8.50 8.48 1afpA17 CYS 40 HA 0.05 0.28 0.55 -0.75 4.58 4.71 1afpA17 CYS 40 HB2 0.05 0.16 -0.31 -0.04 2.97 2.83 1afpA17 CYS 40 HB3 0.03 -0.07 -0.37 -0.04 2.97 2.52 1afpA17 GLU 41 H 0.07 0.31 0.04 -0.55 8.60 8.48 1afpA17 GLU 41 HA 0.02 0.39 0.96 -0.75 4.29 4.89 1afpA17 GLU 41 HB2 -0.05 -0.06 -0.24 -0.04 2.09 1.71 1afpA17 GLU 41 HB3 0.01 0.02 -0.19 -0.04 1.99 1.79 1afpA17 GLU 41 HG2 0.12 -0.02 0.09 -0.04 2.34 2.50 1afpA17 GLU 41 HG3 0.06 0.00 -0.07 -0.04 2.34 2.29 1afpA17 PHE 42 H 0.08 0.90 0.26 -0.55 8.34 9.03 1afpA17 PHE 42 HA -0.21 0.20 0.89 -0.75 4.62 4.74 1afpA17 PHE 42 HB2 -0.86 0.04 -0.05 -0.04 3.15 2.23 1afpA17 PHE 42 HB3 0.03 -0.10 0.19 -0.04 3.06 3.14 1afpA17 PHE 42 HD2 -0.05 0.06 -0.07 -0.04 7.28 7.19 1afpA17 PHE 42 HE2 -0.01 0.10 -0.14 -0.04 7.38 7.29 1afpA17 PHE 42 HZ 0.04 0.02 -0.03 -0.04 7.32 7.31 1afpA17 ASP 43 H -0.38 0.30 0.19 -0.55 8.40 7.97 1afpA17 ASP 43 HA -0.36 0.12 0.61 -0.75 4.63 4.25 1afpA17 ASP 43 HB2 -0.75 0.09 0.10 -0.04 2.71 2.11 1afpA17 ASP 43 HB3 -0.08 -0.20 0.07 -0.04 2.70 2.44 1afpA17 SER 44 H -0.21 0.25 0.15 -0.55 8.46 8.11 1afpA17 SER 44 HA -0.31 0.20 0.67 -0.75 4.49 4.29 1afpA17 SER 44 HB2 0.04 0.00 0.11 -0.04 3.95 4.06 1afpA17 SER 44 HB3 0.04 0.26 0.16 -0.04 3.93 4.35 1afpA17 TYR 45 H 0.14 -0.01 -0.09 -0.55 8.29 7.78 1afpA17 TYR 45 HA -0.08 0.16 0.41 -0.75 4.56 4.29 1afpA17 TYR 45 HB2 -0.07 0.07 0.10 -0.04 3.06 3.12 1afpA17 TYR 45 HB3 -0.11 -0.05 0.08 -0.04 2.98 2.86 1afpA17 TYR 45 HD2 -0.13 -0.13 -0.12 -0.04 7.15 6.73 1afpA17 TYR 45 HE2 -0.10 -0.03 -0.05 -0.04 6.85 6.63 1afpA17 LYS 46 H 0.03 -0.06 -0.78 -0.55 8.42 7.05 1afpA17 LYS 46 HA -0.28 0.22 0.63 -0.75 4.32 4.13 1afpA17 LYS 46 HB2 -0.32 -0.18 -0.03 -0.04 1.87 1.29 1afpA17 LYS 46 HB3 -0.28 0.03 -0.05 -0.04 1.79 1.46 1afpA17 LYS 46 HG2 -0.73 0.27 0.08 -0.04 1.46 1.03 1afpA17 LYS 46 HG3 -3.08 -0.11 -0.44 -0.04 1.46 -2.21 1afpA17 LYS 46 HD2 -0.35 -0.06 -0.06 -0.04 1.69 1.17 1afpA17 LYS 46 HD3 -0.28 0.01 -0.03 -0.04 1.68 1.34 1afpA17 LYS 46 HE2 -0.23 0.02 -0.01 -0.04 2.99 2.73 1afpA17 LYS 46 HE3 -0.51 0.03 -0.04 -0.04 2.99 2.43 1afpA17 GLY 47 H -0.11 0.01 0.14 -0.55 8.43 7.93 1afpA17 GLY 47 HA2 -0.22 0.12 0.37 -0.51 4.01 3.77 1afpA17 GLY 47 HA3 0.05 0.20 0.89 -0.51 4.01 4.64 1afpA17 LYS 48 H -0.06 -0.16 0.15 -0.55 8.42 7.79 1afpA17 LYS 48 HA -0.07 0.23 0.65 -0.75 4.32 4.37 1afpA17 LYS 48 HB2 0.00 -0.06 0.05 -0.04 1.87 1.82 1afpA17 LYS 48 HB3 -0.18 -0.02 0.04 -0.04 1.79 1.58 1afpA17 LYS 48 HG2 -0.20 0.08 -0.05 -0.04 1.46 1.25 1afpA17 LYS 48 HG3 -0.08 -0.01 -0.13 -0.04 1.46 1.20 1afpA17 LYS 48 HD2 -0.13 -0.02 -0.02 -0.04 1.69 1.47 1afpA17 LYS 48 HD3 -0.14 0.03 -0.02 -0.04 1.68 1.50 1afpA17 LYS 48 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.95 1afpA17 LYS 48 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1afpA17 CYS 49 H -0.19 0.16 0.09 -0.55 8.50 8.00 1afpA17 CYS 49 HA 0.10 0.22 0.94 -0.75 4.58 5.09 1afpA17 CYS 49 HB2 0.06 0.12 -0.08 -0.04 2.97 3.02 1afpA17 CYS 49 HB3 0.15 -0.05 0.16 -0.04 2.97 3.18 1afpA17 TYR 50 H 0.13 0.43 0.06 -0.55 8.29 8.36 1afpA17 TYR 50 HA 0.12 0.05 0.44 -0.75 4.56 4.41 1afpA17 TYR 50 HB2 0.01 0.16 0.26 -0.04 3.06 3.45 1afpA17 TYR 50 HB3 0.02 0.04 0.22 -0.04 2.98 3.22 1afpA17 TYR 50 HD2 -0.01 -0.03 -0.12 -0.04 7.15 6.94 1afpA17 TYR 50 HE2 -0.04 0.00 -0.05 -0.04 6.85 6.72 1afpA17 CYS 51 H 0.28 0.71 -0.00 -0.55 8.50 8.94 1afpA17 CYS 51 HA 0.09 0.06 0.12 -0.75 4.58 4.09 1afpA17 CYS 51 HB2 0.09 0.19 -0.14 -0.04 2.97 3.07 1afpA17 CYS 51 HB3 0.07 -0.07 -0.12 -0.04 2.97 2.82