============================================================================= 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 3.860 -8.637 1.308 -99.200 -91.000 TYR 8 0.840 2.733 6.533 -5.122 -99.200 -91.000 TYR 16 0.840 2.864 -4.150 -1.098 -99.200 -91.000 TYR 29 0.840 -9.868 0.284 2.927 -99.200 -91.000 PHE 42 1.000 -1.127 -6.783 0.170 -99.200 -91.000 TYR 45 0.840 -2.407 -10.251 7.892 -99.200 -91.000 TYR 50 0.840 -5.224 -2.650 7.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afpA31 ALA 1 H 0.20 0.00 0.02 -0.55 8.40 8.07 1afpA31 ALA 1 HA -0.13 0.03 0.12 -0.75 4.34 3.60 1afpA31 ALA 1 HB3 0.02 -0.01 0.07 -0.04 1.41 1.44 1afpA31 THR 2 H -0.11 0.14 0.08 -0.55 8.28 7.84 1afpA31 THR 2 HA -0.23 0.17 0.59 -0.75 4.39 4.16 1afpA31 THR 2 HB -0.09 0.03 -0.07 -0.04 4.32 4.15 1afpA31 THR 2 HG23 -0.21 -0.04 -0.32 -0.04 1.22 0.61 1afpA31 TYR 3 H 0.07 0.48 0.24 -0.55 8.29 8.53 1afpA31 TYR 3 HA -0.16 0.19 0.94 -0.75 4.56 4.78 1afpA31 TYR 3 HB2 -0.94 -0.09 0.15 -0.04 3.06 2.15 1afpA31 TYR 3 HB3 -0.81 0.07 -0.08 -0.04 2.98 2.13 1afpA31 TYR 3 HD2 -0.03 0.14 0.04 -0.04 7.15 7.26 1afpA31 TYR 3 HE2 0.02 -0.19 0.07 -0.04 6.85 6.71 1afpA31 ASN 4 H -0.04 0.18 0.19 -0.55 8.53 8.31 1afpA31 ASN 4 HA 0.01 0.25 0.87 -0.75 4.76 5.13 1afpA31 ASN 4 HB2 0.02 0.01 0.05 -0.04 2.88 2.92 1afpA31 ASN 4 HB3 0.02 0.02 0.13 -0.04 2.79 2.93 1afpA31 ASN 4 HD21 -0.03 0.01 0.01 -0.04 7.03 6.98 1afpA31 ASN 4 HD22 -0.01 0.01 0.04 -0.04 7.74 7.75 1afpA31 GLY 5 H 0.07 0.42 0.37 -0.55 8.43 8.74 1afpA31 GLY 5 HA2 0.09 0.00 0.47 -0.51 4.01 4.07 1afpA31 GLY 5 HA3 0.17 0.14 0.68 -0.51 4.01 4.49 1afpA31 LYS 6 H 0.05 0.40 0.19 -0.55 8.42 8.50 1afpA31 LYS 6 HA 0.06 0.34 0.71 -0.75 4.32 4.68 1afpA31 LYS 6 HB2 0.09 -0.10 -0.08 -0.04 1.87 1.74 1afpA31 LYS 6 HB3 0.13 -0.19 -0.11 -0.04 1.79 1.58 1afpA31 LYS 6 HG2 0.07 0.31 -0.08 -0.04 1.46 1.72 1afpA31 LYS 6 HG3 0.07 -0.14 -0.74 -0.04 1.46 0.60 1afpA31 LYS 6 HD2 0.10 -0.09 -0.06 -0.04 1.69 1.60 1afpA31 LYS 6 HD3 0.09 -0.01 0.07 -0.04 1.68 1.80 1afpA31 LYS 6 HE2 0.05 -0.01 0.00 -0.04 2.99 3.00 1afpA31 LYS 6 HE3 0.05 0.04 -0.04 -0.04 2.99 3.00 1afpA31 CYS 7 H 0.08 0.60 0.20 -0.55 8.50 8.82 1afpA31 CYS 7 HA -0.20 0.10 1.11 -0.75 4.58 4.84 1afpA31 CYS 7 HB2 0.04 0.08 -0.03 -0.04 2.97 3.02 1afpA31 CYS 7 HB3 0.02 -0.08 -0.07 -0.04 2.97 2.80 1afpA31 TYR 8 H -0.02 0.73 0.31 -0.55 8.29 8.76 1afpA31 TYR 8 HA 0.02 0.08 0.89 -0.75 4.56 4.80 1afpA31 TYR 8 HB2 0.01 0.03 0.05 -0.04 3.06 3.11 1afpA31 TYR 8 HB3 0.01 -0.09 0.02 -0.04 2.98 2.88 1afpA31 TYR 8 HD2 0.00 0.07 -0.37 -0.04 7.15 6.81 1afpA31 TYR 8 HE2 -0.00 0.03 -0.13 -0.04 6.85 6.71 1afpA31 LYS 9 H 0.12 0.07 0.04 -0.55 8.42 8.10 1afpA31 LYS 9 HA 0.08 0.17 0.66 -0.75 4.32 4.48 1afpA31 LYS 9 HB2 0.05 0.32 -0.05 -0.04 1.87 2.15 1afpA31 LYS 9 HB3 0.06 -0.15 -0.65 -0.04 1.79 1.02 1afpA31 LYS 9 HG2 0.03 -0.30 0.13 -0.04 1.46 1.28 1afpA31 LYS 9 HG3 0.03 0.08 -0.17 -0.04 1.46 1.36 1afpA31 LYS 9 HD2 0.03 0.41 -0.07 -0.04 1.69 2.02 1afpA31 LYS 9 HD3 0.02 -0.07 0.10 -0.04 1.68 1.68 1afpA31 LYS 9 HE2 0.02 -0.06 -0.06 -0.04 2.99 2.84 1afpA31 LYS 9 HE3 0.02 0.06 -0.02 -0.04 2.99 3.00 1afpA31 LYS 10 H 0.04 -0.01 0.09 -0.55 8.42 7.99 1afpA31 LYS 10 HA 0.02 0.17 0.39 -0.75 4.32 4.15 1afpA31 LYS 10 HB2 -0.01 -0.11 0.16 -0.04 1.87 1.87 1afpA31 LYS 10 HB3 -0.00 0.05 -0.04 -0.04 1.79 1.76 1afpA31 LYS 10 HG2 -0.00 0.05 0.06 -0.04 1.46 1.52 1afpA31 LYS 10 HG3 0.01 0.04 0.08 -0.04 1.46 1.55 1afpA31 LYS 10 HD2 -0.03 -0.05 0.05 -0.04 1.69 1.62 1afpA31 LYS 10 HD3 -0.02 0.04 0.03 -0.04 1.68 1.69 1afpA31 LYS 10 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1afpA31 LYS 10 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.96 1afpA31 ASP 11 H 0.12 -0.19 -0.65 -0.55 8.40 7.13 1afpA31 ASP 11 HA 0.06 0.28 0.80 -0.75 4.63 5.01 1afpA31 ASP 11 HB2 0.25 -0.16 -0.07 -0.04 2.71 2.69 1afpA31 ASP 11 HB3 0.11 0.03 -0.11 -0.04 2.70 2.69 1afpA31 ASN 12 H 0.09 -0.22 -0.54 -0.55 8.53 7.32 1afpA31 ASN 12 HA 0.08 -0.07 0.60 -0.75 4.76 4.61 1afpA31 ASN 12 HB2 0.05 0.06 0.09 -0.04 2.88 3.05 1afpA31 ASN 12 HB3 0.05 0.08 -0.13 -0.04 2.79 2.75 1afpA31 ASN 12 HD21 0.07 0.36 0.16 -0.04 7.03 7.58 1afpA31 ASN 12 HD22 0.05 -0.11 0.13 -0.04 7.74 7.76 1afpA31 ILE 13 H 0.06 0.27 0.16 -0.55 8.25 8.19 1afpA31 ILE 13 HA 0.01 0.06 0.79 -0.75 4.18 4.28 1afpA31 ILE 13 HB -0.08 -0.02 -0.15 -0.04 1.89 1.60 1afpA31 ILE 13 HG12 0.02 0.07 -0.18 -0.04 1.49 1.36 1afpA31 ILE 13 HG13 0.06 -0.17 -0.28 -0.04 1.21 0.78 1afpA31 ILE 13 HG23 0.01 0.10 -0.03 -0.04 0.93 0.96 1afpA31 ILE 13 HD13 -0.32 -0.04 -0.29 -0.04 0.88 0.19 1afpA31 CYS 14 H -0.05 0.64 0.05 -0.55 8.50 8.59 1afpA31 CYS 14 HA -0.08 0.11 1.10 -0.75 4.58 4.95 1afpA31 CYS 14 HB2 0.06 -0.05 -0.17 -0.04 2.97 2.77 1afpA31 CYS 14 HB3 0.06 0.18 0.01 -0.04 2.97 3.17 1afpA31 LYS 15 H -0.14 1.05 0.46 -0.55 8.42 9.24 1afpA31 LYS 15 HA -0.43 0.30 1.08 -0.75 4.32 4.51 1afpA31 LYS 15 HB2 -0.26 -0.02 0.05 -0.04 1.87 1.60 1afpA31 LYS 15 HB3 -0.32 -0.07 -0.09 -0.04 1.79 1.27 1afpA31 LYS 15 HG2 -0.65 -0.06 -0.15 -0.04 1.46 0.57 1afpA31 LYS 15 HG3 -0.53 0.01 -0.03 -0.04 1.46 0.86 1afpA31 LYS 15 HD2 -0.19 -0.13 -0.22 -0.04 1.69 1.12 1afpA31 LYS 15 HD3 -0.10 -0.12 -0.16 -0.04 1.68 1.26 1afpA31 LYS 15 HE2 -0.10 -0.00 -0.10 -0.04 2.99 2.75 1afpA31 LYS 15 HE3 0.05 -0.01 -0.11 -0.04 2.99 2.87 1afpA31 TYR 16 H -0.46 0.28 0.27 -0.55 8.29 7.83 1afpA31 TYR 16 HA -0.01 -0.00 0.44 -0.75 4.56 4.23 1afpA31 TYR 16 HB2 0.07 0.16 -0.05 -0.04 3.06 3.20 1afpA31 TYR 16 HB3 0.02 0.16 -0.24 -0.04 2.98 2.87 1afpA31 TYR 16 HD2 0.01 0.07 -0.71 -0.04 7.15 6.47 1afpA31 TYR 16 HE2 -0.52 -0.04 -0.24 -0.04 6.85 6.00 1afpA31 LYS 17 H 0.28 0.37 0.19 -0.55 8.42 8.70 1afpA31 LYS 17 HA 0.08 0.16 0.86 -0.75 4.32 4.66 1afpA31 LYS 17 HB2 0.10 -0.05 0.17 -0.04 1.87 2.05 1afpA31 LYS 17 HB3 0.09 0.06 -0.02 -0.04 1.79 1.89 1afpA31 LYS 17 HG2 0.04 0.35 0.02 -0.04 1.46 1.83 1afpA31 LYS 17 HG3 0.04 -0.05 0.06 -0.04 1.46 1.47 1afpA31 LYS 17 HD2 0.04 -0.03 0.05 -0.04 1.69 1.71 1afpA31 LYS 17 HD3 0.03 0.01 0.06 -0.04 1.68 1.73 1afpA31 LYS 17 HE2 0.06 -0.10 0.00 -0.04 2.99 2.91 1afpA31 LYS 17 HE3 0.05 -0.02 0.03 -0.04 2.99 3.01 1afpA31 ALA 18 H 0.09 0.03 -0.25 -0.55 8.40 7.72 1afpA31 ALA 18 HA 0.46 0.18 0.34 -0.75 4.34 4.57 1afpA31 ALA 18 HB3 0.05 -0.02 -0.04 -0.04 1.41 1.35 1afpA31 GLN 19 H 0.36 0.15 0.10 -0.55 8.47 8.53 1afpA31 GLN 19 HA 0.07 0.16 0.32 -0.75 4.36 4.15 1afpA31 GLN 19 HB2 0.21 -0.02 0.14 -0.04 2.15 2.43 1afpA31 GLN 19 HB3 0.09 0.02 -0.03 -0.04 2.02 2.05 1afpA31 GLN 19 HG2 0.02 0.04 0.04 -0.04 2.40 2.46 1afpA31 GLN 19 HG3 -0.02 0.02 0.03 -0.04 2.39 2.38 1afpA31 GLN 19 HE21 0.12 -0.00 0.02 -0.04 6.97 7.06 1afpA31 GLN 19 HE22 0.06 0.01 0.00 -0.04 7.69 7.71 1afpA31 SER 20 H 0.08 -0.03 -0.24 -0.55 8.46 7.73 1afpA31 SER 20 HA 0.03 0.11 0.33 -0.75 4.49 4.21 1afpA31 SER 20 HB2 0.02 0.02 -0.06 -0.04 3.95 3.88 1afpA31 SER 20 HB3 0.02 0.06 0.07 -0.04 3.93 4.04 1afpA31 GLY 21 H 0.05 -0.02 -0.43 -0.55 8.43 7.49 1afpA31 GLY 21 HA2 0.04 0.12 0.19 -0.51 4.01 3.85 1afpA31 GLY 21 HA3 0.02 0.19 0.80 -0.51 4.01 4.51 1afpA31 LYS 22 H 0.02 -0.09 -0.10 -0.55 8.42 7.70 1afpA31 LYS 22 HA -0.00 0.18 0.49 -0.75 4.32 4.23 1afpA31 LYS 22 HB2 -0.01 0.04 0.08 -0.04 1.87 1.94 1afpA31 LYS 22 HB3 -0.02 -0.07 0.22 -0.04 1.79 1.88 1afpA31 LYS 22 HG2 -0.03 0.08 0.03 -0.04 1.46 1.50 1afpA31 LYS 22 HG3 -0.02 0.03 0.04 -0.04 1.46 1.48 1afpA31 LYS 22 HD2 -0.03 -0.00 0.08 -0.04 1.69 1.69 1afpA31 LYS 22 HD3 -0.05 0.11 0.19 -0.04 1.68 1.89 1afpA31 LYS 22 HE2 -0.05 0.01 0.03 -0.04 2.99 2.94 1afpA31 LYS 22 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 1afpA31 THR 23 H -0.05 0.26 0.23 -0.55 8.28 8.17 1afpA31 THR 23 HA -0.08 0.22 0.81 -0.75 4.39 4.59 1afpA31 THR 23 HB -0.07 -0.07 -0.06 -0.04 4.32 4.07 1afpA31 THR 23 HG23 -0.14 0.01 -0.03 -0.04 1.22 1.01 1afpA31 ALA 24 H -0.47 0.62 0.24 -0.55 8.40 8.24 1afpA31 ALA 24 HA -0.32 0.12 0.82 -0.75 4.34 4.21 1afpA31 ALA 24 HB3 -0.43 0.02 -0.08 -0.04 1.41 0.87 1afpA31 ILE 25 H -0.32 0.17 0.17 -0.55 8.25 7.72 1afpA31 ILE 25 HA -0.43 0.26 1.09 -0.75 4.18 4.34 1afpA31 ILE 25 HB -0.18 0.00 0.02 -0.04 1.89 1.70 1afpA31 ILE 25 HG12 -0.26 -0.03 -0.26 -0.04 1.49 0.90 1afpA31 ILE 25 HG13 -0.19 -0.01 -0.07 -0.04 1.21 0.90 1afpA31 ILE 25 HG23 -0.18 -0.01 -0.21 -0.04 0.93 0.49 1afpA31 ILE 25 HD13 -0.11 0.01 -0.10 -0.04 0.88 0.63 1afpA31 CYS 26 H -0.18 0.97 0.29 -0.55 8.50 9.03 1afpA31 CYS 26 HA -0.12 0.08 0.85 -0.75 4.58 4.63 1afpA31 CYS 26 HB2 -0.26 0.01 -0.07 -0.04 2.97 2.61 1afpA31 CYS 26 HB3 -0.05 -0.03 -0.03 -0.04 2.97 2.82 1afpA31 LYS 27 H -0.04 0.11 0.09 -0.55 8.42 8.02 1afpA31 LYS 27 HA -0.00 -0.00 0.46 -0.75 4.32 4.02 1afpA31 LYS 27 HB2 0.02 -0.02 0.01 -0.04 1.87 1.85 1afpA31 LYS 27 HB3 0.03 0.14 0.10 -0.04 1.79 2.01 1afpA31 LYS 27 HG2 -0.00 0.05 0.05 -0.04 1.46 1.52 1afpA31 LYS 27 HG3 -0.02 -0.08 0.09 -0.04 1.46 1.40 1afpA31 LYS 27 HD2 -0.02 0.01 0.04 -0.04 1.69 1.67 1afpA31 LYS 27 HD3 -0.02 -0.04 0.10 -0.04 1.68 1.67 1afpA31 LYS 27 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1afpA31 LYS 27 HE3 0.01 0.03 0.00 -0.04 2.99 3.00 1afpA31 CYS 28 H 0.05 0.56 0.45 -0.55 8.50 9.01 1afpA31 CYS 28 HA 0.10 0.05 0.80 -0.75 4.58 4.78 1afpA31 CYS 28 HB2 0.08 0.08 -0.49 -0.04 2.97 2.61 1afpA31 CYS 28 HB3 0.15 0.23 -0.16 -0.04 2.97 3.15 1afpA31 TYR 29 H 0.35 0.02 0.04 -0.55 8.29 8.15 1afpA31 TYR 29 HA 0.03 0.16 0.47 -0.75 4.56 4.47 1afpA31 TYR 29 HB2 0.04 -0.03 0.16 -0.04 3.06 3.19 1afpA31 TYR 29 HB3 0.05 0.06 0.09 -0.04 2.98 3.13 1afpA31 TYR 29 HD2 0.06 0.06 -0.16 -0.04 7.15 7.07 1afpA31 TYR 29 HE2 0.08 0.07 0.07 -0.04 6.85 7.03 1afpA31 VAL 30 H -0.49 0.06 0.08 -0.55 8.24 7.33 1afpA31 VAL 30 HA -0.21 0.06 0.31 -0.75 4.13 3.53 1afpA31 VAL 30 HB -1.26 -0.11 0.18 -0.04 2.12 0.89 1afpA31 VAL 30 HG13 -0.23 0.01 -0.02 -0.04 0.97 0.69 1afpA31 VAL 30 HG23 -0.26 0.01 0.09 -0.04 0.95 0.75 1afpA31 LYS 31 H -0.77 0.00 -0.04 -0.55 8.42 7.06 1afpA31 LYS 31 HA -0.02 -0.01 0.36 -0.75 4.32 3.89 1afpA31 LYS 31 HB2 0.20 -0.09 0.15 -0.04 1.87 2.09 1afpA31 LYS 31 HB3 0.33 -0.06 0.11 -0.04 1.79 2.13 1afpA31 LYS 31 HG2 0.09 0.02 0.00 -0.04 1.46 1.52 1afpA31 LYS 31 HG3 0.05 0.14 0.01 -0.04 1.46 1.61 1afpA31 LYS 31 HD2 0.00 0.02 0.01 -0.04 1.69 1.67 1afpA31 LYS 31 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.60 1afpA31 LYS 31 HE2 0.11 -0.01 0.05 -0.04 2.99 3.09 1afpA31 LYS 31 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1afpA31 LYS 32 H 0.01 0.00 0.33 -0.55 8.42 8.21 1afpA31 LYS 32 HA 0.09 0.13 0.46 -0.75 4.32 4.25 1afpA31 LYS 32 HB2 0.03 0.11 0.16 -0.04 1.87 2.13 1afpA31 LYS 32 HB3 0.02 -0.08 0.14 -0.04 1.79 1.83 1afpA31 LYS 32 HG2 0.05 0.27 -0.14 -0.04 1.46 1.60 1afpA31 LYS 32 HG3 0.05 -0.17 0.21 -0.04 1.46 1.52 1afpA31 LYS 32 HD2 0.03 -0.03 0.04 -0.04 1.69 1.69 1afpA31 LYS 32 HD3 0.03 0.01 0.06 -0.04 1.68 1.73 1afpA31 LYS 32 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 1afpA31 LYS 32 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.94 1afpA31 CYS 33 H 0.07 0.09 0.10 -0.55 8.50 8.22 1afpA31 CYS 33 HA 0.08 0.17 0.37 -0.75 4.58 4.45 1afpA31 CYS 33 HB2 0.08 0.07 -0.26 -0.04 2.97 2.82 1afpA31 CYS 33 HB3 0.09 0.08 -0.62 -0.04 2.97 2.49 1afpA31 PRO 34 HA 0.04 0.15 0.52 -0.51 4.44 4.64 1afpA31 PRO 34 HB2 0.04 0.01 0.01 -0.04 2.28 2.29 1afpA31 PRO 34 HB3 0.03 0.06 0.09 -0.04 2.02 2.17 1afpA31 PRO 34 HG2 0.05 -0.00 0.13 -0.04 2.03 2.17 1afpA31 PRO 34 HG3 0.05 0.10 0.09 -0.04 2.03 2.23 1afpA31 PRO 34 HD2 0.07 0.04 0.16 -0.04 3.68 3.91 1afpA31 PRO 34 HD3 0.07 0.26 0.20 -0.04 3.65 4.13 1afpA31 ARG 35 H 0.07 0.24 -0.00 -0.55 8.46 8.22 1afpA31 ARG 35 HA 0.05 -0.05 0.41 -0.75 4.34 3.99 1afpA31 ARG 35 HB2 0.02 0.01 0.10 -0.04 1.90 1.98 1afpA31 ARG 35 HB3 0.03 0.26 0.11 -0.04 1.80 2.16 1afpA31 ARG 35 HG2 0.04 -0.14 -0.14 -0.04 1.67 1.39 1afpA31 ARG 35 HG3 0.04 0.10 -0.17 -0.04 1.67 1.60 1afpA31 ARG 35 HD2 0.02 0.04 -0.06 -0.04 3.22 3.17 1afpA31 ARG 35 HD3 0.03 -0.00 -0.13 -0.04 3.22 3.07 1afpA31 ASP 36 H 0.02 0.08 0.23 -0.55 8.40 8.18 1afpA31 ASP 36 HA 0.24 0.05 0.58 -0.75 4.63 4.75 1afpA31 ASP 36 HB2 -0.29 -0.07 0.18 -0.04 2.71 2.48 1afpA31 ASP 36 HB3 -0.09 0.02 0.21 -0.04 2.70 2.80 1afpA31 GLY 37 H 0.35 0.21 0.20 -0.55 8.43 8.64 1afpA31 GLY 37 HA2 0.16 -0.03 0.34 -0.51 4.01 3.96 1afpA31 GLY 37 HA3 0.08 0.17 0.75 -0.51 4.01 4.50 1afpA31 ALA 38 H 0.11 0.70 0.05 -0.55 8.40 8.72 1afpA31 ALA 38 HA 0.06 -0.02 0.46 -0.75 4.34 4.09 1afpA31 ALA 38 HB3 0.08 -0.01 0.19 -0.04 1.41 1.62 1afpA31 LYS 39 H 0.05 0.04 0.33 -0.55 8.42 8.29 1afpA31 LYS 39 HA 0.06 0.38 0.76 -0.75 4.32 4.77 1afpA31 LYS 39 HB2 0.05 0.02 0.25 -0.04 1.87 2.15 1afpA31 LYS 39 HB3 0.05 -0.08 0.17 -0.04 1.79 1.89 1afpA31 LYS 39 HG2 0.05 -0.03 0.10 -0.04 1.46 1.54 1afpA31 LYS 39 HG3 0.05 0.09 0.21 -0.04 1.46 1.77 1afpA31 LYS 39 HD2 0.04 -0.03 0.01 -0.04 1.69 1.66 1afpA31 LYS 39 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.62 1afpA31 LYS 39 HE2 0.03 0.03 0.06 -0.04 2.99 3.06 1afpA31 LYS 39 HE3 0.03 -0.00 0.05 -0.04 2.99 3.03 1afpA31 CYS 40 H 0.07 0.36 0.21 -0.55 8.50 8.59 1afpA31 CYS 40 HA 0.08 0.17 0.54 -0.75 4.58 4.61 1afpA31 CYS 40 HB2 0.10 -0.09 -0.27 -0.04 2.97 2.67 1afpA31 CYS 40 HB3 0.09 0.07 -0.19 -0.04 2.97 2.90 1afpA31 GLU 41 H 0.10 0.35 0.12 -0.55 8.60 8.62 1afpA31 GLU 41 HA -0.00 0.43 0.96 -0.75 4.29 4.92 1afpA31 GLU 41 HB2 -0.03 -0.07 -0.18 -0.04 2.09 1.76 1afpA31 GLU 41 HB3 -0.00 0.03 -0.18 -0.04 1.99 1.79 1afpA31 GLU 41 HG2 0.13 0.04 0.11 -0.04 2.34 2.59 1afpA31 GLU 41 HG3 0.08 0.01 -0.06 -0.04 2.34 2.33 1afpA31 PHE 42 H -0.08 0.80 0.21 -0.55 8.34 8.72 1afpA31 PHE 42 HA -0.23 0.16 0.73 -0.75 4.62 4.52 1afpA31 PHE 42 HB2 -0.08 0.06 -0.07 -0.04 3.15 3.01 1afpA31 PHE 42 HB3 -0.87 0.03 0.12 -0.04 3.06 2.30 1afpA31 PHE 42 HD2 -0.43 0.04 -0.11 -0.04 7.28 6.74 1afpA31 PHE 42 HE2 -0.31 0.03 -0.07 -0.04 7.38 6.99 1afpA31 PHE 42 HZ -0.16 0.02 -0.11 -0.04 7.32 7.03 1afpA31 ASP 43 H -0.71 0.30 0.13 -0.55 8.40 7.58 1afpA31 ASP 43 HA -0.88 0.07 0.47 -0.75 4.63 3.54 1afpA31 ASP 43 HB2 -0.65 -0.10 0.22 -0.04 2.71 2.15 1afpA31 ASP 43 HB3 -0.58 -0.12 0.06 -0.04 2.70 2.01 1afpA31 SER 44 H -0.91 0.23 0.05 -0.55 8.46 7.28 1afpA31 SER 44 HA -0.67 0.16 0.39 -0.75 4.49 3.61 1afpA31 SER 44 HB2 -0.01 0.33 0.09 -0.04 3.95 4.31 1afpA31 SER 44 HB3 -0.05 -0.04 -0.01 -0.04 3.93 3.79 1afpA31 TYR 45 H -0.90 -0.12 -0.59 -0.55 8.29 6.13 1afpA31 TYR 45 HA -0.08 0.16 0.47 -0.75 4.56 4.35 1afpA31 TYR 45 HB2 -0.14 -0.06 0.00 -0.04 3.06 2.82 1afpA31 TYR 45 HB3 -0.08 0.08 0.01 -0.04 2.98 2.94 1afpA31 TYR 45 HD2 -0.12 0.06 -0.07 -0.04 7.15 6.98 1afpA31 TYR 45 HE2 -0.09 -0.02 -0.04 -0.04 6.85 6.67 1afpA31 LYS 46 H -0.18 -0.13 -0.06 -0.55 8.42 7.49 1afpA31 LYS 46 HA -0.02 0.29 0.90 -0.75 4.32 4.73 1afpA31 LYS 46 HB2 -0.06 -0.11 0.02 -0.04 1.87 1.67 1afpA31 LYS 46 HB3 -0.01 0.07 0.03 -0.04 1.79 1.84 1afpA31 LYS 46 HG2 0.04 0.09 -0.58 -0.04 1.46 0.96 1afpA31 LYS 46 HG3 0.03 -0.09 -0.08 -0.04 1.46 1.28 1afpA31 LYS 46 HD2 0.03 -0.00 -0.06 -0.04 1.69 1.62 1afpA31 LYS 46 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.62 1afpA31 LYS 46 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1afpA31 LYS 46 HE3 0.01 0.08 -0.04 -0.04 2.99 3.01 1afpA31 GLY 47 H -0.35 -0.11 0.22 -0.55 8.43 7.65 1afpA31 GLY 47 HA2 -0.39 0.13 0.29 -0.51 4.01 3.53 1afpA31 GLY 47 HA3 0.04 0.20 0.86 -0.51 4.01 4.59 1afpA31 LYS 48 H -0.28 -0.20 0.16 -0.55 8.42 7.54 1afpA31 LYS 48 HA -0.21 0.17 0.46 -0.75 4.32 3.99 1afpA31 LYS 48 HB2 -0.26 -0.09 0.09 -0.04 1.87 1.58 1afpA31 LYS 48 HB3 -0.27 0.03 0.08 -0.04 1.79 1.59 1afpA31 LYS 48 HG2 -0.09 0.03 0.03 -0.04 1.46 1.38 1afpA31 LYS 48 HG3 -0.09 0.06 -0.08 -0.04 1.46 1.30 1afpA31 LYS 48 HD2 0.01 0.06 -0.03 -0.04 1.69 1.69 1afpA31 LYS 48 HD3 -0.05 -0.13 0.02 -0.04 1.68 1.47 1afpA31 LYS 48 HE2 0.13 -0.02 -0.01 -0.04 2.99 3.05 1afpA31 LYS 48 HE3 0.17 0.02 0.00 -0.04 2.99 3.13 1afpA31 CYS 49 H -0.59 0.16 0.16 -0.55 8.50 7.67 1afpA31 CYS 49 HA -0.03 0.19 0.93 -0.75 4.58 4.92 1afpA31 CYS 49 HB2 0.05 0.04 -0.04 -0.04 2.97 2.98 1afpA31 CYS 49 HB3 -0.04 0.19 0.02 -0.04 2.97 3.10 1afpA31 TYR 50 H 0.11 0.34 0.00 -0.55 8.29 8.18 1afpA31 TYR 50 HA 0.05 0.19 0.88 -0.75 4.56 4.93 1afpA31 TYR 50 HB2 -0.01 0.26 0.29 -0.04 3.06 3.55 1afpA31 TYR 50 HB3 0.02 -0.00 0.18 -0.04 2.98 3.13 1afpA31 TYR 50 HD2 -0.03 0.05 -0.39 -0.04 7.15 6.74 1afpA31 TYR 50 HE2 0.00 -0.00 -0.05 -0.04 6.85 6.75 1afpA31 CYS 51 H 0.19 0.33 -0.25 -0.55 8.50 8.23 1afpA31 CYS 51 HA 0.10 0.17 0.35 -0.75 4.58 4.45 1afpA31 CYS 51 HB2 0.10 0.15 -0.17 -0.04 2.97 3.02 1afpA31 CYS 51 HB3 0.09 -0.04 -0.12 -0.04 2.97 2.86