============================================================================= 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 3.618 -8.510 1.085 -99.200 -91.000 TYR 8 0.840 3.306 6.828 -4.620 -99.200 -91.000 TYR 16 0.840 2.771 -3.986 -1.805 -99.200 -91.000 TYR 29 0.840 -10.388 -0.900 2.538 -99.200 -91.000 PHE 42 1.000 -1.450 -6.873 0.031 -99.200 -91.000 TYR 45 0.840 -1.773 -10.787 7.619 -99.200 -91.000 TYR 50 0.840 -4.760 -3.147 8.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afpA19 ALA 1 H 0.07 0.00 0.08 -0.55 8.40 8.01 1afpA19 ALA 1 HA -0.13 0.03 0.13 -0.75 4.34 3.62 1afpA19 ALA 1 HB3 0.06 -0.02 0.07 -0.04 1.41 1.48 1afpA19 THR 2 H -0.10 0.12 0.11 -0.55 8.28 7.87 1afpA19 THR 2 HA -0.22 0.36 0.89 -0.75 4.39 4.67 1afpA19 THR 2 HB -0.06 0.01 -0.08 -0.04 4.32 4.15 1afpA19 THR 2 HG23 -0.22 -0.03 -0.33 -0.04 1.22 0.60 1afpA19 TYR 3 H 0.19 0.39 0.25 -0.55 8.29 8.57 1afpA19 TYR 3 HA 0.01 0.23 0.97 -0.75 4.56 5.02 1afpA19 TYR 3 HB2 -0.43 -0.07 0.17 -0.04 3.06 2.68 1afpA19 TYR 3 HB3 0.11 -0.04 -0.02 -0.04 2.98 2.99 1afpA19 TYR 3 HD2 0.09 0.13 -0.04 -0.04 7.15 7.28 1afpA19 TYR 3 HE2 0.02 -0.02 -0.14 -0.04 6.85 6.67 1afpA19 ASN 4 H 0.06 0.21 0.16 -0.55 8.53 8.41 1afpA19 ASN 4 HA 0.06 0.27 0.89 -0.75 4.76 5.24 1afpA19 ASN 4 HB2 0.05 -0.02 0.16 -0.04 2.88 3.02 1afpA19 ASN 4 HB3 0.05 0.08 0.05 -0.04 2.79 2.93 1afpA19 ASN 4 HD21 0.03 -0.02 -0.06 -0.04 7.03 6.94 1afpA19 ASN 4 HD22 0.03 0.04 -0.02 -0.04 7.74 7.75 1afpA19 GLY 5 H 0.09 0.62 0.35 -0.55 8.43 8.95 1afpA19 GLY 5 HA2 0.11 0.02 0.62 -0.51 4.01 4.25 1afpA19 GLY 5 HA3 0.19 0.11 0.65 -0.51 4.01 4.45 1afpA19 LYS 6 H 0.14 0.85 0.45 -0.55 8.42 9.30 1afpA19 LYS 6 HA 0.01 0.33 0.88 -0.75 4.32 4.79 1afpA19 LYS 6 HB2 -0.05 -0.13 -0.01 -0.04 1.87 1.65 1afpA19 LYS 6 HB3 -0.13 0.00 -0.04 -0.04 1.79 1.58 1afpA19 LYS 6 HG2 -0.00 0.20 -0.15 -0.04 1.46 1.46 1afpA19 LYS 6 HG3 0.04 -0.23 -0.56 -0.04 1.46 0.67 1afpA19 LYS 6 HD2 -0.02 -0.08 -0.03 -0.04 1.69 1.53 1afpA19 LYS 6 HD3 -0.03 0.04 0.02 -0.04 1.68 1.67 1afpA19 LYS 6 HE2 0.03 -0.01 -0.08 -0.04 2.99 2.89 1afpA19 LYS 6 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 1afpA19 CYS 7 H -0.10 0.65 0.16 -0.55 8.50 8.66 1afpA19 CYS 7 HA 0.23 0.03 0.96 -0.75 4.58 5.05 1afpA19 CYS 7 HB2 0.08 -0.06 0.13 -0.04 2.97 3.08 1afpA19 CYS 7 HB3 0.10 -0.03 0.11 -0.04 2.97 3.11 1afpA19 TYR 8 H 0.28 0.38 0.17 -0.55 8.29 8.57 1afpA19 TYR 8 HA 0.01 0.08 0.73 -0.75 4.56 4.62 1afpA19 TYR 8 HB2 0.01 -0.03 -0.05 -0.04 3.06 2.95 1afpA19 TYR 8 HB3 0.00 -0.06 -0.02 -0.04 2.98 2.86 1afpA19 TYR 8 HD2 0.01 -0.04 -0.19 -0.04 7.15 6.89 1afpA19 TYR 8 HE2 0.01 0.07 -0.15 -0.04 6.85 6.74 1afpA19 LYS 9 H 0.06 0.05 0.01 -0.55 8.42 7.99 1afpA19 LYS 9 HA 0.04 0.21 0.37 -0.75 4.32 4.20 1afpA19 LYS 9 HB2 0.03 -0.17 0.13 -0.04 1.87 1.83 1afpA19 LYS 9 HB3 0.03 0.07 0.03 -0.04 1.79 1.88 1afpA19 LYS 9 HG2 0.02 0.17 -0.04 -0.04 1.46 1.57 1afpA19 LYS 9 HG3 0.01 -0.20 -0.79 -0.04 1.46 0.44 1afpA19 LYS 9 HD2 0.00 0.11 -0.03 -0.04 1.69 1.74 1afpA19 LYS 9 HD3 0.01 -0.11 -0.00 -0.04 1.68 1.54 1afpA19 LYS 9 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 1afpA19 LYS 9 HE3 -0.00 0.18 0.12 -0.04 2.99 3.25 1afpA19 LYS 10 H 0.06 0.06 0.04 -0.55 8.42 8.03 1afpA19 LYS 10 HA 0.03 0.13 0.34 -0.75 4.32 4.06 1afpA19 LYS 10 HB2 0.04 -0.02 0.15 -0.04 1.87 2.00 1afpA19 LYS 10 HB3 0.04 -0.10 0.10 -0.04 1.79 1.79 1afpA19 LYS 10 HG2 0.02 0.01 -0.00 -0.04 1.46 1.44 1afpA19 LYS 10 HG3 0.01 0.07 -0.06 -0.04 1.46 1.44 1afpA19 LYS 10 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 1afpA19 LYS 10 HD3 0.02 -0.02 0.04 -0.04 1.68 1.68 1afpA19 LYS 10 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1afpA19 LYS 10 HE3 0.02 -0.04 0.04 -0.04 2.99 2.96 1afpA19 ASP 11 H 0.06 -0.02 -0.19 -0.55 8.40 7.70 1afpA19 ASP 11 HA -0.01 0.08 0.26 -0.75 4.63 4.21 1afpA19 ASP 11 HB2 0.01 -0.09 -0.14 -0.04 2.71 2.44 1afpA19 ASP 11 HB3 -0.07 0.04 -0.04 -0.04 2.70 2.59 1afpA19 ASN 12 H 0.08 -0.10 -1.14 -0.55 8.53 6.82 1afpA19 ASN 12 HA 0.07 0.03 0.56 -0.75 4.76 4.66 1afpA19 ASN 12 HB2 0.04 0.12 0.18 -0.04 2.88 3.18 1afpA19 ASN 12 HB3 0.03 0.06 -0.09 -0.04 2.79 2.75 1afpA19 ASN 12 HD21 0.05 0.36 0.23 -0.04 7.03 7.63 1afpA19 ASN 12 HD22 0.04 -0.00 0.24 -0.04 7.74 7.98 1afpA19 ILE 13 H 0.13 0.04 -0.00 -0.55 8.25 7.87 1afpA19 ILE 13 HA 0.07 0.01 0.72 -0.75 4.18 4.22 1afpA19 ILE 13 HB 0.03 -0.15 -0.15 -0.04 1.89 1.58 1afpA19 ILE 13 HG12 -0.06 0.04 -0.19 -0.04 1.49 1.23 1afpA19 ILE 13 HG13 0.01 -0.06 -0.41 -0.04 1.21 0.70 1afpA19 ILE 13 HG23 0.01 0.12 -0.07 -0.04 0.93 0.94 1afpA19 ILE 13 HD13 0.10 -0.06 -0.37 -0.04 0.88 0.51 1afpA19 CYS 14 H 0.09 0.11 -0.21 -0.55 8.50 7.94 1afpA19 CYS 14 HA 0.17 0.18 0.92 -0.75 4.58 5.09 1afpA19 CYS 14 HB2 0.11 0.01 -0.27 -0.04 2.97 2.78 1afpA19 CYS 14 HB3 0.11 0.22 0.07 -0.04 2.97 3.32 1afpA19 LYS 15 H 0.24 0.86 0.39 -0.55 8.42 9.35 1afpA19 LYS 15 HA -0.02 0.30 1.07 -0.75 4.32 4.91 1afpA19 LYS 15 HB2 0.26 -0.00 0.04 -0.04 1.87 2.12 1afpA19 LYS 15 HB3 -0.00 0.07 -0.02 -0.04 1.79 1.79 1afpA19 LYS 15 HG2 -0.09 0.05 -0.17 -0.04 1.46 1.20 1afpA19 LYS 15 HG3 0.04 -0.17 -0.33 -0.04 1.46 0.95 1afpA19 LYS 15 HD2 -0.44 -0.09 -0.15 -0.04 1.69 0.97 1afpA19 LYS 15 HD3 -0.12 0.03 -0.11 -0.04 1.68 1.44 1afpA19 LYS 15 HE2 -0.17 -0.03 -0.11 -0.04 2.99 2.64 1afpA19 LYS 15 HE3 -0.25 -0.01 -0.08 -0.04 2.99 2.61 1afpA19 TYR 16 H -0.54 0.44 0.27 -0.55 8.29 7.91 1afpA19 TYR 16 HA 0.07 0.17 0.80 -0.75 4.56 4.84 1afpA19 TYR 16 HB2 0.15 -0.06 -0.06 -0.04 3.06 3.04 1afpA19 TYR 16 HB3 0.11 0.14 -0.45 -0.04 2.98 2.74 1afpA19 TYR 16 HD2 0.07 -0.09 -0.35 -0.04 7.15 6.75 1afpA19 TYR 16 HE2 -0.42 0.01 -0.13 -0.04 6.85 6.26 1afpA19 LYS 17 H 0.24 0.38 0.13 -0.55 8.42 8.61 1afpA19 LYS 17 HA 0.03 0.22 0.73 -0.75 4.32 4.54 1afpA19 LYS 17 HB2 0.10 0.10 0.18 -0.04 1.87 2.21 1afpA19 LYS 17 HB3 0.08 -0.02 0.20 -0.04 1.79 2.01 1afpA19 LYS 17 HG2 0.04 0.03 -0.03 -0.04 1.46 1.46 1afpA19 LYS 17 HG3 0.05 0.03 0.04 -0.04 1.46 1.54 1afpA19 LYS 17 HD2 0.04 -0.09 0.09 -0.04 1.69 1.69 1afpA19 LYS 17 HD3 0.02 0.09 0.09 -0.04 1.68 1.84 1afpA19 LYS 17 HE2 0.03 0.01 0.02 -0.04 2.99 3.00 1afpA19 LYS 17 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1afpA19 ALA 18 H 0.12 0.08 -0.69 -0.55 8.40 7.36 1afpA19 ALA 18 HA 0.48 0.12 0.23 -0.75 4.34 4.41 1afpA19 ALA 18 HB3 0.02 -0.02 -0.04 -0.04 1.41 1.33 1afpA19 GLN 19 H 0.21 0.00 0.20 -0.55 8.47 8.34 1afpA19 GLN 19 HA 0.12 0.31 0.97 -0.75 4.36 5.02 1afpA19 GLN 19 HB2 0.37 -0.06 0.00 -0.04 2.15 2.43 1afpA19 GLN 19 HB3 0.13 0.04 0.07 -0.04 2.02 2.21 1afpA19 GLN 19 HG2 -0.05 0.04 0.10 -0.04 2.40 2.45 1afpA19 GLN 19 HG3 -0.20 0.03 -0.15 -0.04 2.39 2.03 1afpA19 GLN 19 HE21 -0.00 0.01 0.05 -0.04 6.97 6.98 1afpA19 GLN 19 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 1afpA19 SER 20 H 0.09 -0.19 0.18 -0.55 8.46 8.00 1afpA19 SER 20 HA 0.04 0.28 0.72 -0.75 4.49 4.78 1afpA19 SER 20 HB2 0.05 -0.08 -0.08 -0.04 3.95 3.80 1afpA19 SER 20 HB3 0.03 0.00 0.15 -0.04 3.93 4.07 1afpA19 GLY 21 H 0.06 0.30 0.02 -0.55 8.43 8.26 1afpA19 GLY 21 HA2 0.02 0.10 0.32 -0.51 4.01 3.94 1afpA19 GLY 21 HA3 0.01 0.21 0.54 -0.51 4.01 4.26 1afpA19 LYS 22 H 0.01 -0.03 -0.74 -0.55 8.42 7.11 1afpA19 LYS 22 HA -0.03 0.12 0.26 -0.75 4.32 3.91 1afpA19 LYS 22 HB2 -0.00 -0.18 -0.02 -0.04 1.87 1.63 1afpA19 LYS 22 HB3 -0.04 0.05 -0.15 -0.04 1.79 1.60 1afpA19 LYS 22 HG2 -0.03 0.05 0.02 -0.04 1.46 1.47 1afpA19 LYS 22 HG3 -0.01 0.05 -0.01 -0.04 1.46 1.45 1afpA19 LYS 22 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.58 1afpA19 LYS 22 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1afpA19 LYS 22 HE2 0.02 -0.08 -0.02 -0.04 2.99 2.86 1afpA19 LYS 22 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 1afpA19 THR 23 H -0.04 -0.26 -1.00 -0.55 8.28 6.44 1afpA19 THR 23 HA -0.21 -0.16 0.30 -0.75 4.39 3.56 1afpA19 THR 23 HB -0.08 0.14 -0.29 -0.04 4.32 4.05 1afpA19 THR 23 HG23 -0.15 -0.04 -0.03 -0.04 1.22 0.97 1afpA19 ALA 24 H -0.87 -0.08 0.08 -0.55 8.40 6.99 1afpA19 ALA 24 HA -0.33 0.29 0.89 -0.75 4.34 4.44 1afpA19 ALA 24 HB3 -0.30 0.01 -0.02 -0.04 1.41 1.06 1afpA19 ILE 25 H -0.23 0.20 0.18 -0.55 8.25 7.85 1afpA19 ILE 25 HA -0.09 0.39 1.05 -0.75 4.18 4.77 1afpA19 ILE 25 HB -0.09 0.00 0.02 -0.04 1.89 1.78 1afpA19 ILE 25 HG12 -0.13 0.00 -0.11 -0.04 1.49 1.22 1afpA19 ILE 25 HG13 -0.20 0.02 -0.42 -0.04 1.21 0.57 1afpA19 ILE 25 HG23 -0.03 -0.01 -0.22 -0.04 0.93 0.63 1afpA19 ILE 25 HD13 -0.14 0.04 0.04 -0.04 0.88 0.79 1afpA19 CYS 26 H 0.13 0.71 0.24 -0.55 8.50 9.03 1afpA19 CYS 26 HA -0.08 0.17 0.98 -0.75 4.58 4.90 1afpA19 CYS 26 HB2 -0.54 -0.04 -0.13 -0.04 2.97 2.21 1afpA19 CYS 26 HB3 -0.04 -0.05 0.09 -0.04 2.97 2.93 1afpA19 LYS 27 H 0.01 0.15 0.03 -0.55 8.42 8.06 1afpA19 LYS 27 HA 0.05 0.01 0.47 -0.75 4.32 4.09 1afpA19 LYS 27 HB2 0.05 -0.02 -0.00 -0.04 1.87 1.86 1afpA19 LYS 27 HB3 0.05 0.15 0.09 -0.04 1.79 2.03 1afpA19 LYS 27 HG2 0.01 0.05 0.05 -0.04 1.46 1.53 1afpA19 LYS 27 HG3 0.00 -0.08 0.06 -0.04 1.46 1.40 1afpA19 LYS 27 HD2 -0.01 0.02 0.04 -0.04 1.69 1.69 1afpA19 LYS 27 HD3 0.01 -0.04 0.09 -0.04 1.68 1.69 1afpA19 LYS 27 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.97 1afpA19 LYS 27 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1afpA19 CYS 28 H 0.07 0.52 0.23 -0.55 8.50 8.77 1afpA19 CYS 28 HA 0.11 0.12 0.64 -0.75 4.58 4.70 1afpA19 CYS 28 HB2 0.05 -0.02 -0.14 -0.04 2.97 2.82 1afpA19 CYS 28 HB3 0.02 0.11 -0.30 -0.04 2.97 2.76 1afpA19 TYR 29 H 0.13 0.20 0.11 -0.55 8.29 8.18 1afpA19 TYR 29 HA 0.03 0.20 0.85 -0.75 4.56 4.89 1afpA19 TYR 29 HB2 0.04 0.02 0.01 -0.04 3.06 3.08 1afpA19 TYR 29 HB3 0.05 0.09 -0.06 -0.04 2.98 3.01 1afpA19 TYR 29 HD2 0.06 0.05 -0.09 -0.04 7.15 7.14 1afpA19 TYR 29 HE2 0.09 -0.12 0.01 -0.04 6.85 6.79 1afpA19 VAL 30 H 0.09 0.20 0.07 -0.55 8.24 8.05 1afpA19 VAL 30 HA 0.01 0.04 0.41 -0.75 4.13 3.84 1afpA19 VAL 30 HB -0.42 0.16 -0.10 -0.04 2.12 1.72 1afpA19 VAL 30 HG13 -0.07 -0.01 -0.04 -0.04 0.97 0.82 1afpA19 VAL 30 HG23 0.23 0.00 -0.03 -0.04 0.95 1.12 1afpA19 LYS 31 H -0.40 0.44 0.37 -0.55 8.42 8.28 1afpA19 LYS 31 HA -0.09 0.07 0.45 -0.75 4.32 4.00 1afpA19 LYS 31 HB2 -0.24 -0.02 0.22 -0.04 1.87 1.80 1afpA19 LYS 31 HB3 -0.15 -0.11 0.27 -0.04 1.79 1.76 1afpA19 LYS 31 HG2 -0.07 0.03 0.05 -0.04 1.46 1.43 1afpA19 LYS 31 HG3 -0.08 0.02 0.05 -0.04 1.46 1.40 1afpA19 LYS 31 HD2 -0.13 -0.02 0.05 -0.04 1.69 1.56 1afpA19 LYS 31 HD3 -0.10 -0.06 0.03 -0.04 1.68 1.51 1afpA19 LYS 31 HE2 -0.08 -0.01 -0.00 -0.04 2.99 2.87 1afpA19 LYS 31 HE3 -0.05 0.04 0.00 -0.04 2.99 2.93 1afpA19 LYS 32 H -0.04 0.74 -0.04 -0.55 8.42 8.52 1afpA19 LYS 32 HA -0.00 0.00 0.03 -0.75 4.32 3.59 1afpA19 LYS 32 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 1afpA19 LYS 32 HB3 -0.00 0.07 0.08 -0.04 1.79 1.89 1afpA19 LYS 32 HG2 -0.01 -0.07 -0.35 -0.04 1.46 0.99 1afpA19 LYS 32 HG3 0.01 0.15 -0.17 -0.04 1.46 1.40 1afpA19 LYS 32 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1afpA19 LYS 32 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1afpA19 LYS 32 HE2 0.01 -0.00 0.03 -0.04 2.99 2.98 1afpA19 LYS 32 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1afpA19 CYS 33 H 0.02 0.10 0.06 -0.55 8.50 8.14 1afpA19 CYS 33 HA 0.01 0.18 0.37 -0.75 4.58 4.38 1afpA19 CYS 33 HB2 0.06 0.10 -0.08 -0.04 2.97 3.00 1afpA19 CYS 33 HB3 0.05 0.04 -0.52 -0.04 2.97 2.50 1afpA19 PRO 34 HA -0.01 0.14 0.49 -0.51 4.44 4.55 1afpA19 PRO 34 HB2 -0.02 0.01 -0.00 -0.04 2.28 2.23 1afpA19 PRO 34 HB3 -0.01 0.05 0.08 -0.04 2.02 2.09 1afpA19 PRO 34 HG2 -0.02 0.00 0.11 -0.04 2.03 2.08 1afpA19 PRO 34 HG3 -0.01 0.11 0.09 -0.04 2.03 2.17 1afpA19 PRO 34 HD2 -0.01 0.02 0.14 -0.04 3.68 3.78 1afpA19 PRO 34 HD3 -0.01 0.25 0.21 -0.04 3.65 4.06 1afpA19 ARG 35 H -0.03 0.21 -0.10 -0.55 8.46 7.99 1afpA19 ARG 35 HA -0.01 -0.06 0.33 -0.75 4.34 3.85 1afpA19 ARG 35 HB2 -0.03 0.03 0.05 -0.04 1.90 1.92 1afpA19 ARG 35 HB3 -0.01 0.20 0.27 -0.04 1.80 2.22 1afpA19 ARG 35 HG2 -0.02 -0.10 -0.67 -0.04 1.67 0.84 1afpA19 ARG 35 HG3 -0.04 -0.02 -0.12 -0.04 1.67 1.45 1afpA19 ARG 35 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.08 1afpA19 ARG 35 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.12 1afpA19 ASP 36 H -0.03 0.07 0.20 -0.55 8.40 8.09 1afpA19 ASP 36 HA -0.35 0.09 0.63 -0.75 4.63 4.25 1afpA19 ASP 36 HB2 0.05 -0.08 0.19 -0.04 2.71 2.83 1afpA19 ASP 36 HB3 -0.03 0.01 0.20 -0.04 2.70 2.84 1afpA19 GLY 37 H -0.66 0.34 0.29 -0.55 8.43 7.86 1afpA19 GLY 37 HA2 -0.21 -0.03 0.39 -0.51 4.01 3.65 1afpA19 GLY 37 HA3 -0.13 0.14 0.73 -0.51 4.01 4.23 1afpA19 ALA 38 H -0.13 0.70 -0.21 -0.55 8.40 8.20 1afpA19 ALA 38 HA -0.04 -0.03 0.41 -0.75 4.34 3.92 1afpA19 ALA 38 HB3 -0.04 -0.02 0.12 -0.04 1.41 1.43 1afpA19 LYS 39 H -0.01 0.02 0.29 -0.55 8.42 8.16 1afpA19 LYS 39 HA 0.01 0.36 0.88 -0.75 4.32 4.82 1afpA19 LYS 39 HB2 0.01 -0.00 0.23 -0.04 1.87 2.06 1afpA19 LYS 39 HB3 0.01 -0.07 0.17 -0.04 1.79 1.85 1afpA19 LYS 39 HG2 0.04 0.10 0.30 -0.04 1.46 1.86 1afpA19 LYS 39 HG3 0.03 -0.06 0.10 -0.04 1.46 1.49 1afpA19 LYS 39 HD2 0.03 0.03 -0.29 -0.04 1.69 1.43 1afpA19 LYS 39 HD3 0.04 -0.07 -0.10 -0.04 1.68 1.51 1afpA19 LYS 39 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1afpA19 LYS 39 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.92 1afpA19 CYS 40 H 0.06 0.35 0.19 -0.55 8.50 8.54 1afpA19 CYS 40 HA 0.07 0.27 0.57 -0.75 4.58 4.74 1afpA19 CYS 40 HB2 0.06 0.12 -0.16 -0.04 2.97 2.95 1afpA19 CYS 40 HB3 0.08 -0.09 -0.36 -0.04 2.97 2.56 1afpA19 GLU 41 H 0.11 0.44 0.15 -0.55 8.60 8.75 1afpA19 GLU 41 HA 0.03 0.43 0.98 -0.75 4.29 4.97 1afpA19 GLU 41 HB2 -0.03 -0.07 -0.21 -0.04 2.09 1.74 1afpA19 GLU 41 HB3 0.03 0.01 -0.16 -0.04 1.99 1.83 1afpA19 GLU 41 HG2 0.17 0.01 0.14 -0.04 2.34 2.62 1afpA19 GLU 41 HG3 0.12 -0.01 -0.05 -0.04 2.34 2.36 1afpA19 PHE 42 H -0.01 0.55 0.21 -0.55 8.34 8.54 1afpA19 PHE 42 HA -0.23 0.15 0.83 -0.75 4.62 4.61 1afpA19 PHE 42 HB2 -0.53 0.07 -0.03 -0.04 3.15 2.62 1afpA19 PHE 42 HB3 -0.65 -0.06 0.17 -0.04 3.06 2.47 1afpA19 PHE 42 HD2 -0.59 0.11 -0.05 -0.04 7.28 6.72 1afpA19 PHE 42 HE2 -0.25 0.06 -0.10 -0.04 7.38 7.05 1afpA19 PHE 42 HZ -0.13 0.02 -0.08 -0.04 7.32 7.09 1afpA19 ASP 43 H -0.59 0.22 0.07 -0.55 8.40 7.55 1afpA19 ASP 43 HA -0.88 0.15 0.63 -0.75 4.63 3.77 1afpA19 ASP 43 HB2 -0.49 -0.16 0.22 -0.04 2.71 2.23 1afpA19 ASP 43 HB3 -0.53 -0.04 0.07 -0.04 2.70 2.17 1afpA19 SER 44 H -0.98 0.37 0.09 -0.55 8.46 7.40 1afpA19 SER 44 HA -0.70 0.14 0.43 -0.75 4.49 3.62 1afpA19 SER 44 HB2 -0.13 0.35 0.18 -0.04 3.95 4.31 1afpA19 SER 44 HB3 -0.06 -0.01 0.07 -0.04 3.93 3.89 1afpA19 TYR 45 H -0.88 -0.14 -0.60 -0.55 8.29 6.12 1afpA19 TYR 45 HA -0.07 0.19 0.54 -0.75 4.56 4.46 1afpA19 TYR 45 HB2 -0.09 -0.05 -0.01 -0.04 3.06 2.86 1afpA19 TYR 45 HB3 -0.06 0.07 0.01 -0.04 2.98 2.96 1afpA19 TYR 45 HD2 -0.10 0.05 -0.09 -0.04 7.15 6.98 1afpA19 TYR 45 HE2 -0.09 0.05 -0.05 -0.04 6.85 6.71 1afpA19 LYS 46 H -0.12 -0.11 -0.06 -0.55 8.42 7.57 1afpA19 LYS 46 HA 0.00 0.29 0.92 -0.75 4.32 4.78 1afpA19 LYS 46 HB2 -0.00 -0.16 0.08 -0.04 1.87 1.75 1afpA19 LYS 46 HB3 0.01 0.07 0.02 -0.04 1.79 1.85 1afpA19 LYS 46 HG2 0.06 0.12 -0.35 -0.04 1.46 1.25 1afpA19 LYS 46 HG3 0.09 -0.10 -0.06 -0.04 1.46 1.35 1afpA19 LYS 46 HD2 0.08 -0.02 -0.02 -0.04 1.69 1.69 1afpA19 LYS 46 HD3 0.04 0.06 -0.03 -0.04 1.68 1.70 1afpA19 LYS 46 HE2 0.05 0.03 -0.06 -0.04 2.99 2.97 1afpA19 LYS 46 HE3 0.10 -0.04 -0.04 -0.04 2.99 2.98 1afpA19 GLY 47 H -0.23 -0.04 0.24 -0.55 8.43 7.85 1afpA19 GLY 47 HA2 -0.09 0.09 0.31 -0.51 4.01 3.82 1afpA19 GLY 47 HA3 0.06 0.20 0.86 -0.51 4.01 4.62 1afpA19 LYS 48 H -0.08 -0.20 0.16 -0.55 8.42 7.75 1afpA19 LYS 48 HA 0.11 0.21 0.48 -0.75 4.32 4.37 1afpA19 LYS 48 HB2 0.14 -0.09 0.13 -0.04 1.87 2.01 1afpA19 LYS 48 HB3 0.50 -0.07 0.11 -0.04 1.79 2.30 1afpA19 LYS 48 HG2 0.13 0.03 0.02 -0.04 1.46 1.60 1afpA19 LYS 48 HG3 -0.13 0.09 -0.06 -0.04 1.46 1.32 1afpA19 LYS 48 HD2 -0.01 0.07 -0.06 -0.04 1.69 1.65 1afpA19 LYS 48 HD3 0.07 -0.12 -0.01 -0.04 1.68 1.59 1afpA19 LYS 48 HE2 0.34 -0.03 0.00 -0.04 2.99 3.26 1afpA19 LYS 48 HE3 0.20 0.04 -0.01 -0.04 2.99 3.17 1afpA19 CYS 49 H 0.55 0.16 0.05 -0.55 8.50 8.71 1afpA19 CYS 49 HA 0.20 0.14 0.75 -0.75 4.58 4.91 1afpA19 CYS 49 HB2 0.20 0.19 -0.14 -0.04 2.97 3.18 1afpA19 CYS 49 HB3 0.27 -0.12 0.15 -0.04 2.97 3.24 1afpA19 TYR 50 H 0.20 0.37 0.11 -0.55 8.29 8.42 1afpA19 TYR 50 HA -0.00 0.04 0.52 -0.75 4.56 4.36 1afpA19 TYR 50 HB2 0.02 0.20 0.33 -0.04 3.06 3.58 1afpA19 TYR 50 HB3 0.02 0.05 0.20 -0.04 2.98 3.20 1afpA19 TYR 50 HD2 0.06 -0.05 -0.08 -0.04 7.15 7.04 1afpA19 TYR 50 HE2 0.08 -0.00 -0.01 -0.04 6.85 6.87 1afpA19 CYS 51 H 0.02 0.45 0.26 -0.55 8.50 8.69 1afpA19 CYS 51 HA 0.05 0.11 0.39 -0.75 4.58 4.37 1afpA19 CYS 51 HB2 -0.02 0.44 0.06 -0.04 2.97 3.41 1afpA19 CYS 51 HB3 0.02 -0.12 -0.11 -0.04 2.97 2.72