============================================================================= 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 4.594 -8.049 1.811 -99.200 -91.000 TYR 8 0.840 3.259 7.629 -4.708 -99.200 -91.000 TYR 16 0.840 2.471 -3.231 -1.205 -99.200 -91.000 TYR 29 0.840 -11.298 -2.054 -0.502 -99.200 -91.000 PHE 42 1.000 -0.101 -6.915 -0.074 -99.200 -91.000 TYR 45 0.840 -5.919 -9.262 7.101 -99.200 -91.000 TYR 50 0.840 -5.292 -3.490 7.292 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afpA7 ALA 1 H -0.02 0.00 0.13 -0.55 8.40 7.97 1afpA7 ALA 1 HA 0.10 0.03 0.14 -0.75 4.34 3.85 1afpA7 ALA 1 HB3 0.15 -0.01 0.10 -0.04 1.41 1.61 1afpA7 THR 2 H -0.03 0.02 0.10 -0.55 8.28 7.83 1afpA7 THR 2 HA -0.25 0.35 0.66 -0.75 4.39 4.39 1afpA7 THR 2 HB -0.09 0.07 0.05 -0.04 4.32 4.31 1afpA7 THR 2 HG23 -0.24 -0.03 -0.35 -0.04 1.22 0.56 1afpA7 TYR 3 H -0.10 0.26 0.23 -0.55 8.29 8.13 1afpA7 TYR 3 HA 0.09 0.19 0.61 -0.75 4.56 4.69 1afpA7 TYR 3 HB2 0.27 -0.13 -0.01 -0.04 3.06 3.15 1afpA7 TYR 3 HB3 0.23 0.12 0.09 -0.04 2.98 3.38 1afpA7 TYR 3 HD2 0.34 -0.01 -0.36 -0.04 7.15 7.08 1afpA7 TYR 3 HE2 0.21 -0.01 0.06 -0.04 6.85 7.06 1afpA7 ASN 4 H 0.24 0.30 0.19 -0.55 8.53 8.70 1afpA7 ASN 4 HA 0.08 0.26 0.89 -0.75 4.76 5.23 1afpA7 ASN 4 HB2 0.07 -0.01 0.03 -0.04 2.88 2.93 1afpA7 ASN 4 HB3 0.05 0.03 0.07 -0.04 2.79 2.90 1afpA7 ASN 4 HD21 0.06 0.05 -0.08 -0.04 7.03 7.02 1afpA7 ASN 4 HD22 0.06 -0.00 -0.02 -0.04 7.74 7.74 1afpA7 GLY 5 H 0.07 0.42 0.25 -0.55 8.43 8.62 1afpA7 GLY 5 HA2 0.09 0.05 0.60 -0.51 4.01 4.24 1afpA7 GLY 5 HA3 0.17 0.04 0.57 -0.51 4.01 4.27 1afpA7 LYS 6 H 0.06 0.94 0.43 -0.55 8.42 9.30 1afpA7 LYS 6 HA 0.05 0.35 0.67 -0.75 4.32 4.64 1afpA7 LYS 6 HB2 0.08 -0.11 -0.04 -0.04 1.87 1.76 1afpA7 LYS 6 HB3 0.13 -0.17 -0.09 -0.04 1.79 1.62 1afpA7 LYS 6 HG2 0.07 0.27 -0.07 -0.04 1.46 1.68 1afpA7 LYS 6 HG3 0.07 -0.20 -0.73 -0.04 1.46 0.56 1afpA7 LYS 6 HD2 0.11 -0.09 -0.05 -0.04 1.69 1.61 1afpA7 LYS 6 HD3 0.10 -0.02 0.07 -0.04 1.68 1.79 1afpA7 LYS 6 HE2 0.05 -0.02 -0.07 -0.04 2.99 2.92 1afpA7 LYS 6 HE3 0.06 -0.04 -0.03 -0.04 2.99 2.94 1afpA7 CYS 7 H 0.08 0.59 0.14 -0.55 8.50 8.76 1afpA7 CYS 7 HA -0.12 -0.03 0.99 -0.75 4.58 4.67 1afpA7 CYS 7 HB2 0.05 0.04 0.06 -0.04 2.97 3.08 1afpA7 CYS 7 HB3 0.02 -0.07 0.05 -0.04 2.97 2.92 1afpA7 TYR 8 H 0.04 0.33 0.14 -0.55 8.29 8.25 1afpA7 TYR 8 HA 0.03 0.11 0.92 -0.75 4.56 4.86 1afpA7 TYR 8 HB2 0.03 0.00 0.03 -0.04 3.06 3.08 1afpA7 TYR 8 HB3 0.02 -0.11 0.01 -0.04 2.98 2.86 1afpA7 TYR 8 HD2 0.02 0.07 -0.35 -0.04 7.15 6.85 1afpA7 TYR 8 HE2 0.02 0.05 -0.09 -0.04 6.85 6.79 1afpA7 LYS 9 H 0.11 0.07 0.09 -0.55 8.42 8.13 1afpA7 LYS 9 HA 0.07 0.17 0.54 -0.75 4.32 4.34 1afpA7 LYS 9 HB2 0.04 0.21 -0.08 -0.04 1.87 1.99 1afpA7 LYS 9 HB3 0.05 0.01 -0.53 -0.04 1.79 1.28 1afpA7 LYS 9 HG2 0.02 0.13 0.08 -0.04 1.46 1.66 1afpA7 LYS 9 HG3 0.03 -0.35 0.23 -0.04 1.46 1.32 1afpA7 LYS 9 HD2 0.01 -0.06 0.03 -0.04 1.69 1.62 1afpA7 LYS 9 HD3 0.03 0.09 -0.45 -0.04 1.68 1.31 1afpA7 LYS 9 HE2 0.02 0.05 -0.05 -0.04 2.99 2.97 1afpA7 LYS 9 HE3 0.01 0.11 0.02 -0.04 2.99 3.10 1afpA7 LYS 10 H 0.04 0.01 0.07 -0.55 8.42 7.99 1afpA7 LYS 10 HA 0.03 0.17 0.38 -0.75 4.32 4.14 1afpA7 LYS 10 HB2 -0.01 -0.07 0.16 -0.04 1.87 1.91 1afpA7 LYS 10 HB3 0.01 0.02 -0.01 -0.04 1.79 1.77 1afpA7 LYS 10 HG2 0.01 0.06 0.04 -0.04 1.46 1.53 1afpA7 LYS 10 HG3 0.00 0.03 0.06 -0.04 1.46 1.51 1afpA7 LYS 10 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.60 1afpA7 LYS 10 HD3 -0.01 0.04 0.00 -0.04 1.68 1.67 1afpA7 LYS 10 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.94 1afpA7 LYS 10 HE3 -0.02 0.01 0.02 -0.04 2.99 2.95 1afpA7 ASP 11 H 0.13 -0.12 -0.43 -0.55 8.40 7.43 1afpA7 ASP 11 HA 0.06 0.25 0.65 -0.75 4.63 4.84 1afpA7 ASP 11 HB2 0.25 -0.13 -0.04 -0.04 2.71 2.74 1afpA7 ASP 11 HB3 0.12 -0.02 -0.13 -0.04 2.70 2.63 1afpA7 ASN 12 H 0.09 -0.16 -0.81 -0.55 8.53 7.10 1afpA7 ASN 12 HA 0.07 0.05 0.57 -0.75 4.76 4.69 1afpA7 ASN 12 HB2 0.05 0.21 0.00 -0.04 2.88 3.09 1afpA7 ASN 12 HB3 0.04 0.06 0.05 -0.04 2.79 2.90 1afpA7 ASN 12 HD21 0.04 0.08 0.03 -0.04 7.03 7.13 1afpA7 ASN 12 HD22 0.05 -0.07 -0.02 -0.04 7.74 7.65 1afpA7 ILE 13 H 0.07 0.13 0.01 -0.55 8.25 7.92 1afpA7 ILE 13 HA 0.03 0.07 0.82 -0.75 4.18 4.35 1afpA7 ILE 13 HB -0.00 -0.10 -0.25 -0.04 1.89 1.49 1afpA7 ILE 13 HG12 -0.00 0.06 -0.17 -0.04 1.49 1.34 1afpA7 ILE 13 HG13 0.04 -0.16 -0.21 -0.04 1.21 0.85 1afpA7 ILE 13 HG23 0.03 0.08 -0.23 -0.04 0.93 0.77 1afpA7 ILE 13 HD13 -0.24 -0.07 -0.43 -0.04 0.88 0.10 1afpA7 CYS 14 H 0.04 0.33 -0.15 -0.55 8.50 8.17 1afpA7 CYS 14 HA -0.00 0.14 0.96 -0.75 4.58 4.93 1afpA7 CYS 14 HB2 0.07 0.35 0.01 -0.04 2.97 3.37 1afpA7 CYS 14 HB3 0.03 -0.05 -0.13 -0.04 2.97 2.78 1afpA7 LYS 15 H -0.09 0.68 0.33 -0.55 8.42 8.79 1afpA7 LYS 15 HA 0.02 0.10 0.80 -0.75 4.32 4.48 1afpA7 LYS 15 HB2 -0.14 0.00 0.01 -0.04 1.87 1.71 1afpA7 LYS 15 HB3 -0.33 -0.10 -0.05 -0.04 1.79 1.27 1afpA7 LYS 15 HG2 -0.26 0.18 0.02 -0.04 1.46 1.36 1afpA7 LYS 15 HG3 -0.07 -0.01 -0.24 -0.04 1.46 1.10 1afpA7 LYS 15 HD2 -0.63 -0.05 -0.10 -0.04 1.69 0.88 1afpA7 LYS 15 HD3 -0.19 -0.04 -0.12 -0.04 1.68 1.29 1afpA7 LYS 15 HE2 0.11 0.01 -0.07 -0.04 2.99 3.00 1afpA7 LYS 15 HE3 0.01 0.02 -0.10 -0.04 2.99 2.87 1afpA7 TYR 16 H -0.20 0.29 -0.01 -0.55 8.29 7.82 1afpA7 TYR 16 HA -0.01 0.07 0.52 -0.75 4.56 4.39 1afpA7 TYR 16 HB2 0.08 0.07 -0.33 -0.04 3.06 2.85 1afpA7 TYR 16 HB3 0.04 0.08 -0.42 -0.04 2.98 2.64 1afpA7 TYR 16 HD2 0.14 -0.10 -0.65 -0.04 7.15 6.50 1afpA7 TYR 16 HE2 -0.39 0.07 -0.07 -0.04 6.85 6.41 1afpA7 LYS 17 H 0.08 0.29 0.13 -0.55 8.42 8.36 1afpA7 LYS 17 HA -0.13 0.12 0.68 -0.75 4.32 4.23 1afpA7 LYS 17 HB2 -0.02 -0.03 0.11 -0.04 1.87 1.89 1afpA7 LYS 17 HB3 -0.03 0.04 0.16 -0.04 1.79 1.92 1afpA7 LYS 17 HG2 -0.08 0.00 0.06 -0.04 1.46 1.40 1afpA7 LYS 17 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.38 1afpA7 LYS 17 HD2 -0.06 -0.03 -0.04 -0.04 1.69 1.52 1afpA7 LYS 17 HD3 -0.10 0.30 -0.18 -0.04 1.68 1.66 1afpA7 LYS 17 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.84 1afpA7 LYS 17 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.84 1afpA7 ALA 18 H -0.23 0.28 -0.01 -0.55 8.40 7.90 1afpA7 ALA 18 HA -0.20 0.11 0.28 -0.75 4.34 3.79 1afpA7 ALA 18 HB3 -0.11 0.01 0.03 -0.04 1.41 1.30 1afpA7 GLN 19 H -1.08 0.17 0.18 -0.55 8.47 7.19 1afpA7 GLN 19 HA -0.40 0.17 0.40 -0.75 4.36 3.78 1afpA7 GLN 19 HB2 -0.32 -0.02 0.17 -0.04 2.15 1.93 1afpA7 GLN 19 HB3 -0.07 0.04 -0.02 -0.04 2.02 1.93 1afpA7 GLN 19 HG2 -0.13 0.04 0.09 -0.04 2.40 2.36 1afpA7 GLN 19 HG3 -0.13 0.03 -0.00 -0.04 2.39 2.25 1afpA7 GLN 19 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1afpA7 GLN 19 HE22 0.05 0.00 0.00 -0.04 7.69 7.70 1afpA7 SER 20 H -0.13 -0.17 -0.37 -0.55 8.46 7.24 1afpA7 SER 20 HA -0.06 0.33 0.89 -0.75 4.49 4.90 1afpA7 SER 20 HB2 -0.02 0.05 0.13 -0.04 3.95 4.08 1afpA7 SER 20 HB3 -0.02 0.10 0.02 -0.04 3.93 3.99 1afpA7 GLY 21 H -0.13 0.25 -0.42 -0.55 8.43 7.58 1afpA7 GLY 21 HA2 -0.11 -0.01 0.28 -0.51 4.01 3.65 1afpA7 GLY 21 HA3 -0.07 0.14 0.40 -0.51 4.01 3.98 1afpA7 LYS 22 H -0.06 -0.22 -0.59 -0.55 8.42 6.99 1afpA7 LYS 22 HA -0.05 0.16 0.46 -0.75 4.32 4.14 1afpA7 LYS 22 HB2 -0.01 0.04 0.01 -0.04 1.87 1.87 1afpA7 LYS 22 HB3 0.01 -0.18 0.11 -0.04 1.79 1.69 1afpA7 LYS 22 HG2 -0.02 0.05 -0.12 -0.04 1.46 1.34 1afpA7 LYS 22 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 1afpA7 LYS 22 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.63 1afpA7 LYS 22 HD3 0.03 0.00 -0.05 -0.04 1.68 1.62 1afpA7 LYS 22 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 1afpA7 LYS 22 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1afpA7 THR 23 H -0.06 -0.15 0.03 -0.55 8.28 7.55 1afpA7 THR 23 HA -0.16 0.12 0.31 -0.75 4.39 3.90 1afpA7 THR 23 HB -0.04 -0.16 0.14 -0.04 4.32 4.22 1afpA7 THR 23 HG23 -0.78 0.03 -0.16 -0.04 1.22 0.27 1afpA7 ALA 24 H -0.50 0.28 0.15 -0.55 8.40 7.77 1afpA7 ALA 24 HA -0.44 0.15 0.40 -0.75 4.34 3.70 1afpA7 ALA 24 HB3 -0.16 0.05 -0.01 -0.04 1.41 1.25 1afpA7 ILE 25 H -0.15 0.10 0.16 -0.55 8.25 7.81 1afpA7 ILE 25 HA -0.05 0.12 0.39 -0.75 4.18 3.89 1afpA7 ILE 25 HB -0.05 0.03 0.05 -0.04 1.89 1.88 1afpA7 ILE 25 HG12 -0.10 -0.06 0.08 -0.04 1.49 1.37 1afpA7 ILE 25 HG13 -0.08 0.04 0.11 -0.04 1.21 1.25 1afpA7 ILE 25 HG23 -0.06 -0.03 -0.17 -0.04 0.93 0.63 1afpA7 ILE 25 HD13 -0.05 0.00 -0.03 -0.04 0.88 0.76 1afpA7 CYS 26 H 0.08 0.35 0.21 -0.55 8.50 8.60 1afpA7 CYS 26 HA 0.03 0.11 0.90 -0.75 4.58 4.86 1afpA7 CYS 26 HB2 0.14 0.09 -0.09 -0.04 2.97 3.07 1afpA7 CYS 26 HB3 0.22 -0.07 0.14 -0.04 2.97 3.22 1afpA7 LYS 27 H 0.01 0.13 0.11 -0.55 8.42 8.12 1afpA7 LYS 27 HA 0.02 -0.02 0.52 -0.75 4.32 4.09 1afpA7 LYS 27 HB2 -0.00 0.08 0.08 -0.04 1.87 1.99 1afpA7 LYS 27 HB3 0.00 -0.01 0.16 -0.04 1.79 1.91 1afpA7 LYS 27 HG2 -0.01 -0.02 0.11 -0.04 1.46 1.50 1afpA7 LYS 27 HG3 -0.01 -0.06 0.12 -0.04 1.46 1.46 1afpA7 LYS 27 HD2 -0.07 -0.02 0.02 -0.04 1.69 1.58 1afpA7 LYS 27 HD3 -0.08 0.09 -0.02 -0.04 1.68 1.63 1afpA7 LYS 27 HE2 -0.03 0.02 0.02 -0.04 2.99 2.96 1afpA7 LYS 27 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 1afpA7 CYS 28 H 0.04 0.79 0.43 -0.55 8.50 9.21 1afpA7 CYS 28 HA 0.07 0.09 0.24 -0.75 4.58 4.22 1afpA7 CYS 28 HB2 0.05 0.08 -0.23 -0.04 2.97 2.83 1afpA7 CYS 28 HB3 0.07 -0.07 -0.06 -0.04 2.97 2.87 1afpA7 TYR 29 H 0.12 0.12 -0.26 -0.55 8.29 7.72 1afpA7 TYR 29 HA -0.01 0.04 0.36 -0.75 4.56 4.20 1afpA7 TYR 29 HB2 -0.01 0.33 -0.36 -0.04 3.06 2.98 1afpA7 TYR 29 HB3 -0.04 -0.07 0.06 -0.04 2.98 2.89 1afpA7 TYR 29 HD2 -0.02 -0.06 -0.04 -0.04 7.15 6.99 1afpA7 TYR 29 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 1afpA7 VAL 30 H 0.19 0.20 0.01 -0.55 8.24 8.09 1afpA7 VAL 30 HA 0.05 0.05 0.41 -0.75 4.13 3.88 1afpA7 VAL 30 HB -0.13 0.05 0.28 -0.04 2.12 2.28 1afpA7 VAL 30 HG13 -0.05 0.00 0.01 -0.04 0.97 0.90 1afpA7 VAL 30 HG23 -0.24 0.04 -0.31 -0.04 0.95 0.40 1afpA7 LYS 31 H -0.05 0.66 0.31 -0.55 8.42 8.78 1afpA7 LYS 31 HA -0.01 0.08 0.48 -0.75 4.32 4.12 1afpA7 LYS 31 HB2 -0.07 0.02 0.20 -0.04 1.87 1.98 1afpA7 LYS 31 HB3 -0.02 -0.08 0.20 -0.04 1.79 1.84 1afpA7 LYS 31 HG2 -0.01 0.06 0.04 -0.04 1.46 1.50 1afpA7 LYS 31 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.38 1afpA7 LYS 31 HD2 -0.02 -0.10 0.00 -0.04 1.69 1.54 1afpA7 LYS 31 HD3 -0.00 0.13 -0.00 -0.04 1.68 1.76 1afpA7 LYS 31 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1afpA7 LYS 31 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 1afpA7 LYS 32 H 0.02 0.60 0.16 -0.55 8.42 8.65 1afpA7 LYS 32 HA 0.04 -0.12 0.20 -0.75 4.32 3.69 1afpA7 LYS 32 HB2 0.03 -0.02 0.10 -0.04 1.87 1.95 1afpA7 LYS 32 HB3 0.02 0.01 0.08 -0.04 1.79 1.86 1afpA7 LYS 32 HG2 0.03 0.35 -0.14 -0.04 1.46 1.66 1afpA7 LYS 32 HG3 0.04 -0.10 0.13 -0.04 1.46 1.49 1afpA7 LYS 32 HD2 0.03 -0.00 0.01 -0.04 1.69 1.68 1afpA7 LYS 32 HD3 0.03 -0.03 0.03 -0.04 1.68 1.66 1afpA7 LYS 32 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1afpA7 LYS 32 HE3 0.02 0.05 -0.07 -0.04 2.99 2.95 1afpA7 CYS 33 H 0.05 0.00 0.11 -0.55 8.50 8.11 1afpA7 CYS 33 HA 0.04 0.23 0.37 -0.75 4.58 4.48 1afpA7 CYS 33 HB2 0.07 0.09 -0.16 -0.04 2.97 2.93 1afpA7 CYS 33 HB3 0.07 0.01 -0.24 -0.04 2.97 2.78 1afpA7 PRO 34 HA 0.03 0.14 0.53 -0.51 4.44 4.62 1afpA7 PRO 34 HB2 0.03 0.00 0.02 -0.04 2.28 2.29 1afpA7 PRO 34 HB3 0.02 0.05 0.09 -0.04 2.02 2.15 1afpA7 PRO 34 HG2 0.04 -0.01 0.14 -0.04 2.03 2.16 1afpA7 PRO 34 HG3 0.03 0.14 0.10 -0.04 2.03 2.25 1afpA7 PRO 34 HD2 0.05 0.01 0.14 -0.04 3.68 3.84 1afpA7 PRO 34 HD3 0.04 0.32 0.20 -0.04 3.65 4.17 1afpA7 ARG 35 H 0.06 0.26 0.02 -0.55 8.46 8.24 1afpA7 ARG 35 HA 0.04 -0.06 0.42 -0.75 4.34 3.98 1afpA7 ARG 35 HB2 0.02 -0.02 0.11 -0.04 1.90 1.97 1afpA7 ARG 35 HB3 0.02 0.25 0.04 -0.04 1.80 2.07 1afpA7 ARG 35 HG2 0.04 -0.12 -0.04 -0.04 1.67 1.51 1afpA7 ARG 35 HG3 0.03 0.13 -0.11 -0.04 1.67 1.68 1afpA7 ARG 35 HD2 0.02 0.03 -0.06 -0.04 3.22 3.17 1afpA7 ARG 35 HD3 0.02 -0.01 -0.11 -0.04 3.22 3.08 1afpA7 ASP 36 H 0.02 0.03 0.23 -0.55 8.40 8.14 1afpA7 ASP 36 HA 0.25 0.07 0.62 -0.75 4.63 4.82 1afpA7 ASP 36 HB2 -0.23 -0.12 0.21 -0.04 2.71 2.53 1afpA7 ASP 36 HB3 -0.08 0.05 0.17 -0.04 2.70 2.80 1afpA7 GLY 37 H 0.36 0.15 0.16 -0.55 8.43 8.55 1afpA7 GLY 37 HA2 0.16 -0.03 0.36 -0.51 4.01 3.98 1afpA7 GLY 37 HA3 0.08 0.15 0.68 -0.51 4.01 4.42 1afpA7 ALA 38 H 0.10 0.67 -0.17 -0.55 8.40 8.45 1afpA7 ALA 38 HA 0.05 -0.04 0.44 -0.75 4.34 4.04 1afpA7 ALA 38 HB3 0.06 -0.00 0.17 -0.04 1.41 1.60 1afpA7 LYS 39 H 0.04 0.02 0.30 -0.55 8.42 8.23 1afpA7 LYS 39 HA 0.04 0.38 0.71 -0.75 4.32 4.70 1afpA7 LYS 39 HB2 0.03 0.01 0.23 -0.04 1.87 2.10 1afpA7 LYS 39 HB3 0.03 -0.06 0.14 -0.04 1.79 1.85 1afpA7 LYS 39 HG2 0.03 -0.08 0.06 -0.04 1.46 1.43 1afpA7 LYS 39 HG3 0.04 0.07 0.16 -0.04 1.46 1.68 1afpA7 LYS 39 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1afpA7 LYS 39 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1afpA7 LYS 39 HE2 0.01 0.02 -0.18 -0.04 2.99 2.80 1afpA7 LYS 39 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.86 1afpA7 CYS 40 H 0.03 0.27 0.07 -0.55 8.50 8.33 1afpA7 CYS 40 HA 0.02 0.22 0.57 -0.75 4.58 4.64 1afpA7 CYS 40 HB2 -0.01 -0.05 -0.41 -0.04 2.97 2.45 1afpA7 CYS 40 HB3 0.02 0.15 -0.22 -0.04 2.97 2.88 1afpA7 GLU 41 H 0.00 0.37 0.08 -0.55 8.60 8.51 1afpA7 GLU 41 HA -0.02 0.25 0.89 -0.75 4.29 4.65 1afpA7 GLU 41 HB2 -0.13 -0.13 -0.03 -0.04 2.09 1.76 1afpA7 GLU 41 HB3 -0.04 0.32 0.04 -0.04 1.99 2.27 1afpA7 GLU 41 HG2 -0.04 0.03 0.03 -0.04 2.34 2.33 1afpA7 GLU 41 HG3 -0.06 0.01 -0.04 -0.04 2.34 2.20 1afpA7 PHE 42 H -0.05 0.15 -0.09 -0.55 8.34 7.80 1afpA7 PHE 42 HA -0.23 0.16 0.75 -0.75 4.62 4.55 1afpA7 PHE 42 HB2 -1.38 0.05 -0.10 -0.04 3.15 1.68 1afpA7 PHE 42 HB3 -0.35 -0.14 0.12 -0.04 3.06 2.65 1afpA7 PHE 42 HD2 -0.52 -0.02 -0.08 -0.04 7.28 6.62 1afpA7 PHE 42 HE2 0.10 0.03 -0.19 -0.04 7.38 7.27 1afpA7 PHE 42 HZ 0.10 0.03 -0.04 -0.04 7.32 7.37 1afpA7 ASP 43 H -0.17 0.21 0.19 -0.55 8.40 8.08 1afpA7 ASP 43 HA -0.34 0.06 0.45 -0.75 4.63 4.04 1afpA7 ASP 43 HB2 -0.11 0.10 0.14 -0.04 2.71 2.79 1afpA7 ASP 43 HB3 0.20 -0.16 0.08 -0.04 2.70 2.77 1afpA7 SER 44 H -0.24 0.17 0.08 -0.55 8.46 7.93 1afpA7 SER 44 HA -0.37 0.20 0.70 -0.75 4.49 4.27 1afpA7 SER 44 HB2 -0.03 0.01 0.11 -0.04 3.95 4.00 1afpA7 SER 44 HB3 -0.23 0.24 0.05 -0.04 3.93 3.94 1afpA7 TYR 45 H 0.21 -0.03 -0.15 -0.55 8.29 7.77 1afpA7 TYR 45 HA -0.06 0.17 0.44 -0.75 4.56 4.36 1afpA7 TYR 45 HB2 -0.05 0.07 0.09 -0.04 3.06 3.13 1afpA7 TYR 45 HB3 -0.10 -0.07 0.08 -0.04 2.98 2.86 1afpA7 TYR 45 HD2 -0.07 -0.13 -0.11 -0.04 7.15 6.80 1afpA7 TYR 45 HE2 0.11 -0.02 -0.05 -0.04 6.85 6.85 1afpA7 LYS 46 H 0.03 -0.08 -0.61 -0.55 8.42 7.20 1afpA7 LYS 46 HA -0.28 0.23 0.68 -0.75 4.32 4.19 1afpA7 LYS 46 HB2 -0.39 -0.17 -0.04 -0.04 1.87 1.23 1afpA7 LYS 46 HB3 -0.26 0.05 -0.09 -0.04 1.79 1.45 1afpA7 LYS 46 HG2 -0.72 0.27 0.01 -0.04 1.46 0.98 1afpA7 LYS 46 HG3 -2.97 -0.11 -0.39 -0.04 1.46 -2.06 1afpA7 LYS 46 HD2 -0.31 -0.05 -0.08 -0.04 1.69 1.21 1afpA7 LYS 46 HD3 -0.27 0.03 -0.04 -0.04 1.68 1.36 1afpA7 LYS 46 HE2 -0.43 0.03 -0.05 -0.04 2.99 2.50 1afpA7 LYS 46 HE3 -0.10 -0.03 -0.05 -0.04 2.99 2.77 1afpA7 GLY 47 H -0.09 -0.05 0.12 -0.55 8.43 7.86 1afpA7 GLY 47 HA2 -0.28 0.09 0.33 -0.51 4.01 3.64 1afpA7 GLY 47 HA3 0.02 0.22 0.91 -0.51 4.01 4.65 1afpA7 LYS 48 H -0.03 -0.10 0.20 -0.55 8.42 7.94 1afpA7 LYS 48 HA 0.17 0.32 0.87 -0.75 4.32 4.94 1afpA7 LYS 48 HB2 0.12 -0.09 0.01 -0.04 1.87 1.87 1afpA7 LYS 48 HB3 0.06 -0.02 -0.01 -0.04 1.79 1.79 1afpA7 LYS 48 HG2 0.18 0.00 -0.07 -0.04 1.46 1.53 1afpA7 LYS 48 HG3 0.30 0.08 0.01 -0.04 1.46 1.80 1afpA7 LYS 48 HD2 0.12 0.05 -0.17 -0.04 1.69 1.64 1afpA7 LYS 48 HD3 0.10 0.24 -0.79 -0.04 1.68 1.18 1afpA7 LYS 48 HE2 -0.01 -0.24 -0.53 -0.04 2.99 2.16 1afpA7 LYS 48 HE3 0.02 -0.02 -0.16 -0.04 2.99 2.79 1afpA7 CYS 49 H 0.15 0.25 0.02 -0.55 8.50 8.37 1afpA7 CYS 49 HA 0.14 0.14 0.90 -0.75 4.58 5.01 1afpA7 CYS 49 HB2 0.07 -0.05 -0.06 -0.04 2.97 2.88 1afpA7 CYS 49 HB3 0.10 0.03 -0.08 -0.04 2.97 2.98 1afpA7 TYR 50 H 0.24 0.29 0.04 -0.55 8.29 8.30 1afpA7 TYR 50 HA -0.02 0.05 0.41 -0.75 4.56 4.25 1afpA7 TYR 50 HB2 -0.09 0.31 0.31 -0.04 3.06 3.54 1afpA7 TYR 50 HB3 -0.06 0.00 0.24 -0.04 2.98 3.12 1afpA7 TYR 50 HD2 -0.08 -0.03 0.01 -0.04 7.15 7.02 1afpA7 TYR 50 HE2 -0.04 -0.02 -0.01 -0.04 6.85 6.74 1afpA7 CYS 51 H 0.01 0.55 0.26 -0.55 8.50 8.77 1afpA7 CYS 51 HA 0.04 0.12 0.35 -0.75 4.58 4.33 1afpA7 CYS 51 HB2 0.03 0.25 -0.01 -0.04 2.97 3.19 1afpA7 CYS 51 HB3 0.04 -0.05 -0.09 -0.04 2.97 2.83