============================================================================= 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 24.178 30.051 32.543 -99.200 -91.000 PHE 30 1.000 27.392 26.857 26.713 -99.200 -91.000 TYR 33 0.840 32.021 25.055 21.783 -99.200 -91.000 TRP 43 1.040 20.655 22.938 21.107 -99.200 -91.000 TRP6 43 1.020 22.542 23.809 22.177 -99.200 -91.000 TYR 45 0.840 19.076 26.402 31.388 -99.200 -91.000 PHE 52 1.000 21.963 26.432 27.995 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pgaA1 MET 1 HA -0.05 -0.07 0.21 -0.75 4.52 3.85 1pgaA1 MET 1 HB2 -0.03 -0.03 -0.07 -0.04 2.15 1.98 1pgaA1 MET 1 HB3 -0.37 0.03 -0.06 -0.04 2.03 1.60 1pgaA1 MET 1 HG2 -0.05 -0.00 0.05 -0.04 2.63 2.58 1pgaA1 MET 1 HG3 0.02 0.03 0.05 -0.04 2.56 2.61 1pgaA1 MET 1 HE3 0.00 0.00 0.02 -0.04 2.10 2.09 1pgaA1 THR 2 H -0.11 0.12 0.13 -0.55 8.28 7.86 1pgaA1 THR 2 HA 0.08 0.29 1.12 -0.75 4.39 5.13 1pgaA1 THR 2 HB -0.02 -0.03 0.17 -0.04 4.32 4.39 1pgaA1 THR 2 HG23 0.06 0.01 -0.09 -0.04 1.22 1.16 1pgaA1 TYR 3 H 0.34 0.62 0.36 -0.55 8.29 9.06 1pgaA1 TYR 3 HA 0.24 0.32 1.03 -0.75 4.56 5.39 1pgaA1 TYR 3 HB2 0.24 -0.10 -0.01 -0.04 3.06 3.15 1pgaA1 TYR 3 HB3 0.61 0.07 0.08 -0.04 2.98 3.70 1pgaA1 TYR 3 HD2 0.31 0.08 -0.16 -0.04 7.15 7.34 1pgaA1 TYR 3 HE2 0.14 0.11 -0.17 -0.04 6.85 6.88 1pgaA1 LYS 4 H 0.44 0.50 0.38 -0.55 8.42 9.19 1pgaA1 LYS 4 HA 0.20 0.23 1.21 -0.75 4.32 5.21 1pgaA1 LYS 4 HB2 0.11 0.01 -0.03 -0.04 1.87 1.92 1pgaA1 LYS 4 HB3 0.14 -0.02 0.08 -0.04 1.79 1.94 1pgaA1 LYS 4 HG2 0.03 -0.07 -0.28 -0.04 1.46 1.10 1pgaA1 LYS 4 HG3 0.03 0.20 0.13 -0.04 1.46 1.78 1pgaA1 LYS 4 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 1pgaA1 LYS 4 HD3 0.04 0.00 -0.06 -0.04 1.68 1.63 1pgaA1 LYS 4 HE2 0.03 -0.01 -0.08 -0.04 2.99 2.90 1pgaA1 LYS 4 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.85 1pgaA1 LEU 5 H -0.13 0.86 0.40 -0.55 8.37 8.94 1pgaA1 LEU 5 HA -0.14 0.26 1.10 -0.75 4.35 4.81 1pgaA1 LEU 5 HB2 -2.11 -0.03 -0.16 -0.04 1.64 -0.70 1pgaA1 LEU 5 HB3 -0.70 -0.05 0.04 -0.04 1.64 0.89 1pgaA1 LEU 5 HG -0.24 -0.01 -0.49 -0.04 1.64 0.86 1pgaA1 LEU 5 HD13 -0.18 0.02 -0.24 -0.04 0.93 0.48 1pgaA1 LEU 5 HD23 -0.14 -0.02 -0.16 -0.04 0.89 0.53 1pgaA1 ILE 6 H -0.05 0.75 0.38 -0.55 8.25 8.78 1pgaA1 ILE 6 HA -0.06 0.25 1.01 -0.75 4.18 4.63 1pgaA1 ILE 6 HB -0.04 -0.06 0.20 -0.04 1.89 1.96 1pgaA1 ILE 6 HG12 -0.02 0.05 0.00 -0.04 1.49 1.49 1pgaA1 ILE 6 HG13 -0.00 -0.04 -0.17 -0.04 1.21 0.96 1pgaA1 ILE 6 HG23 -0.04 0.01 -0.03 -0.04 0.93 0.83 1pgaA1 ILE 6 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 1pgaA1 LEU 7 H -0.06 0.58 0.21 -0.55 8.37 8.55 1pgaA1 LEU 7 HA -0.17 0.10 0.94 -0.75 4.35 4.46 1pgaA1 LEU 7 HB2 -0.03 -0.10 0.06 -0.04 1.64 1.53 1pgaA1 LEU 7 HB3 -0.06 0.04 -0.08 -0.04 1.64 1.49 1pgaA1 LEU 7 HG -0.05 -0.05 -0.29 -0.04 1.64 1.21 1pgaA1 LEU 7 HD13 0.10 0.02 -0.31 -0.04 0.93 0.71 1pgaA1 LEU 7 HD23 0.08 0.00 -0.17 -0.04 0.89 0.76 1pgaA1 ASN 8 H -0.14 0.77 0.24 -0.55 8.53 8.85 1pgaA1 ASN 8 HA -0.06 0.18 0.95 -0.75 4.76 5.08 1pgaA1 ASN 8 HB2 -0.06 -0.03 -0.01 -0.04 2.88 2.74 1pgaA1 ASN 8 HB3 -0.08 -0.01 0.25 -0.04 2.79 2.90 1pgaA1 ASN 8 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.92 1pgaA1 ASN 8 HD22 -0.04 0.04 0.06 -0.04 7.74 7.76 1pgaA1 GLY 9 H -0.06 0.59 -0.05 -0.55 8.43 8.37 1pgaA1 GLY 9 HA2 -0.06 0.01 0.91 -0.51 4.01 4.35 1pgaA1 GLY 9 HA3 -0.05 -0.04 0.34 -0.51 4.01 3.74 1pgaA1 LYS 10 H -0.03 0.09 0.16 -0.55 8.42 8.09 1pgaA1 LYS 10 HA -0.02 0.17 0.40 -0.75 4.32 4.12 1pgaA1 LYS 10 HB2 -0.02 -0.04 0.19 -0.04 1.87 1.96 1pgaA1 LYS 10 HB3 -0.01 0.05 0.07 -0.04 1.79 1.85 1pgaA1 LYS 10 HG2 -0.02 0.05 0.04 -0.04 1.46 1.50 1pgaA1 LYS 10 HG3 -0.02 -0.03 0.01 -0.04 1.46 1.38 1pgaA1 LYS 10 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 1pgaA1 LYS 10 HD3 -0.01 -0.03 0.10 -0.04 1.68 1.69 1pgaA1 LYS 10 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 1pgaA1 LYS 10 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1pgaA1 THR 11 H -0.02 -0.08 -0.02 -0.55 8.28 7.61 1pgaA1 THR 11 HA -0.02 0.21 0.62 -0.75 4.39 4.45 1pgaA1 THR 11 HB -0.02 0.00 0.04 -0.04 4.32 4.30 1pgaA1 THR 11 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 1pgaA1 LEU 12 H -0.03 -0.05 -0.05 -0.55 8.37 7.69 1pgaA1 LEU 12 HA -0.01 0.19 0.86 -0.75 4.35 4.64 1pgaA1 LEU 12 HB2 -0.03 0.01 -0.02 -0.04 1.64 1.55 1pgaA1 LEU 12 HB3 -0.04 -0.09 -0.02 -0.04 1.64 1.46 1pgaA1 LEU 12 HG -0.03 0.05 -0.04 -0.04 1.64 1.57 1pgaA1 LEU 12 HD13 -0.06 0.00 -0.11 -0.04 0.93 0.72 1pgaA1 LEU 12 HD23 0.01 0.01 -0.09 -0.04 0.89 0.77 1pgaA1 LYS 13 H -0.01 0.30 0.17 -0.55 8.42 8.32 1pgaA1 LYS 13 HA -0.03 0.37 1.08 -0.75 4.32 4.99 1pgaA1 LYS 13 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.83 1pgaA1 LYS 13 HB3 -0.02 0.00 0.05 -0.04 1.79 1.79 1pgaA1 LYS 13 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.37 1pgaA1 LYS 13 HG3 -0.02 -0.06 -0.65 -0.04 1.46 0.68 1pgaA1 LYS 13 HD2 -0.02 -0.03 -0.09 -0.04 1.69 1.52 1pgaA1 LYS 13 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 1pgaA1 LYS 13 HE2 -0.02 -0.08 -0.04 -0.04 2.99 2.81 1pgaA1 LYS 13 HE3 -0.03 0.01 -0.07 -0.04 2.99 2.86 1pgaA1 GLY 14 H -0.02 0.49 0.38 -0.55 8.43 8.73 1pgaA1 GLY 14 HA2 -0.00 0.05 0.31 -0.51 4.01 3.86 1pgaA1 GLY 14 HA3 0.01 0.10 0.66 -0.51 4.01 4.27 1pgaA1 GLU 15 H 0.00 0.31 0.23 -0.55 8.60 8.60 1pgaA1 GLU 15 HA -0.04 0.34 1.06 -0.75 4.29 4.89 1pgaA1 GLU 15 HB2 -0.01 -0.03 -0.17 -0.04 2.09 1.84 1pgaA1 GLU 15 HB3 -0.00 -0.02 0.13 -0.04 1.99 2.05 1pgaA1 GLU 15 HG2 0.00 -0.01 -0.06 -0.04 2.34 2.23 1pgaA1 GLU 15 HG3 -0.01 0.08 0.09 -0.04 2.34 2.46 1pgaA1 THR 16 H -0.08 0.54 0.41 -0.55 8.28 8.60 1pgaA1 THR 16 HA -0.01 0.18 0.59 -0.75 4.39 4.39 1pgaA1 THR 16 HB -0.08 0.04 0.18 -0.04 4.32 4.42 1pgaA1 THR 16 HG23 -0.05 0.00 -0.00 -0.04 1.22 1.13 1pgaA1 THR 17 H 0.05 0.23 0.24 -0.55 8.28 8.24 1pgaA1 THR 17 HA 0.26 0.20 1.13 -0.75 4.39 5.23 1pgaA1 THR 17 HB 0.13 0.13 0.13 -0.04 4.32 4.67 1pgaA1 THR 17 HG23 0.06 -0.03 -0.19 -0.04 1.22 1.02 1pgaA1 THR 18 H 0.28 0.68 0.43 -0.55 8.28 9.12 1pgaA1 THR 18 HA 0.02 0.14 0.64 -0.75 4.39 4.44 1pgaA1 THR 18 HB -0.32 0.01 -0.20 -0.04 4.32 3.77 1pgaA1 THR 18 HG23 -0.53 -0.01 -0.22 -0.04 1.22 0.42 1pgaA1 GLU 19 H -0.02 0.19 0.19 -0.55 8.60 8.42 1pgaA1 GLU 19 HA 0.09 0.33 0.93 -0.75 4.29 4.89 1pgaA1 GLU 19 HB2 0.02 -0.06 0.08 -0.04 2.09 2.08 1pgaA1 GLU 19 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 1pgaA1 GLU 19 HG2 0.03 0.00 -0.04 -0.04 2.34 2.29 1pgaA1 GLU 19 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.24 1pgaA1 ALA 20 H 0.19 0.97 0.29 -0.55 8.40 9.31 1pgaA1 ALA 20 HA -0.01 0.05 0.41 -0.75 4.34 4.03 1pgaA1 ALA 20 HB3 -0.16 -0.03 -0.05 -0.04 1.41 1.13 1pgaA1 VAL 21 H -0.01 0.08 0.14 -0.55 8.24 7.90 1pgaA1 VAL 21 HA 0.05 0.18 0.52 -0.75 4.13 4.13 1pgaA1 VAL 21 HB 0.01 -0.00 -0.08 -0.04 2.12 2.01 1pgaA1 VAL 21 HG13 0.01 0.02 0.06 -0.04 0.97 1.01 1pgaA1 VAL 21 HG23 -0.02 -0.03 0.09 -0.04 0.95 0.94 1pgaA1 ASP 22 H -0.01 0.12 0.01 -0.55 8.40 7.96 1pgaA1 ASP 22 HA 0.17 0.28 0.52 -0.75 4.63 4.84 1pgaA1 ASP 22 HB2 0.03 -0.06 0.16 -0.04 2.71 2.81 1pgaA1 ASP 22 HB3 0.03 0.23 -0.10 -0.04 2.70 2.82 1pgaA1 ALA 23 H 0.06 0.25 0.12 -0.55 8.40 8.28 1pgaA1 ALA 23 HA -0.52 0.12 0.34 -0.75 4.34 3.54 1pgaA1 ALA 23 HB3 -0.24 0.05 0.05 -0.04 1.41 1.22 1pgaA1 ALA 24 H -0.09 0.12 -0.14 -0.55 8.40 7.75 1pgaA1 ALA 24 HA -0.10 0.12 0.39 -0.75 4.34 3.98 1pgaA1 ALA 24 HB3 -0.07 0.03 0.03 -0.04 1.41 1.36 1pgaA1 THR 25 H -0.14 0.11 -0.37 -0.55 8.28 7.33 1pgaA1 THR 25 HA -0.15 0.14 0.52 -0.75 4.39 4.16 1pgaA1 THR 25 HB -0.13 0.00 0.13 -0.04 4.32 4.28 1pgaA1 THR 25 HG23 -0.11 0.02 0.02 -0.04 1.22 1.11 1pgaA1 ALA 26 H -0.39 0.36 -0.07 -0.55 8.40 7.75 1pgaA1 ALA 26 HA -0.58 0.06 0.32 -0.75 4.34 3.38 1pgaA1 ALA 26 HB3 -0.85 0.03 -0.02 -0.04 1.41 0.52 1pgaA1 GLU 27 H -0.33 0.61 -0.24 -0.55 8.60 8.09 1pgaA1 GLU 27 HA -0.75 0.01 0.27 -0.75 4.29 3.07 1pgaA1 GLU 27 HB2 0.04 0.09 0.07 -0.04 2.09 2.24 1pgaA1 GLU 27 HB3 -0.17 0.11 0.03 -0.04 1.99 1.92 1pgaA1 GLU 27 HG2 -0.40 -0.05 0.01 -0.04 2.34 1.86 1pgaA1 GLU 27 HG3 0.22 -0.02 -0.03 -0.04 2.34 2.47 1pgaA1 LYS 28 H -0.25 0.33 -0.35 -0.55 8.42 7.59 1pgaA1 LYS 28 HA -0.19 0.04 0.52 -0.75 4.32 3.94 1pgaA1 LYS 28 HB2 -0.16 0.14 0.20 -0.04 1.87 2.00 1pgaA1 LYS 28 HB3 -0.12 -0.01 -0.08 -0.04 1.79 1.53 1pgaA1 LYS 28 HG2 -0.10 -0.02 0.02 -0.04 1.46 1.32 1pgaA1 LYS 28 HG3 -0.12 -0.02 0.04 -0.04 1.46 1.32 1pgaA1 LYS 28 HD2 -0.12 0.11 0.07 -0.04 1.69 1.70 1pgaA1 LYS 28 HD3 -0.09 -0.06 -0.00 -0.04 1.68 1.48 1pgaA1 LYS 28 HE2 -0.15 -0.03 -0.07 -0.04 2.99 2.70 1pgaA1 LYS 28 HE3 -0.18 -0.22 -0.10 -0.04 2.99 2.44 1pgaA1 VAL 29 H -0.28 0.46 -0.07 -0.55 8.24 7.80 1pgaA1 VAL 29 HA -0.10 0.05 0.50 -0.75 4.13 3.83 1pgaA1 VAL 29 HB -0.49 0.08 0.15 -0.04 2.12 1.81 1pgaA1 VAL 29 HG13 -0.23 -0.00 -0.15 -0.04 0.97 0.54 1pgaA1 VAL 29 HG23 -0.19 0.04 0.03 -0.04 0.95 0.79 1pgaA1 PHE 30 H -0.31 0.69 -0.08 -0.55 8.34 8.08 1pgaA1 PHE 30 HA 0.09 0.04 0.48 -0.75 4.62 4.47 1pgaA1 PHE 30 HB2 -0.34 0.10 0.04 -0.04 3.15 2.91 1pgaA1 PHE 30 HB3 0.28 -0.04 -0.12 -0.04 3.06 3.14 1pgaA1 PHE 30 HD2 -0.54 -0.02 -0.17 -0.04 7.28 6.50 1pgaA1 PHE 30 HE2 -0.02 0.03 -0.35 -0.04 7.38 7.00 1pgaA1 PHE 30 HZ 0.04 0.05 -0.44 -0.04 7.32 6.93 1pgaA1 LYS 31 H -0.12 0.51 -0.22 -0.55 8.42 8.03 1pgaA1 LYS 31 HA 0.19 -0.01 0.33 -0.75 4.32 4.08 1pgaA1 LYS 31 HB2 -0.22 0.10 0.19 -0.04 1.87 1.91 1pgaA1 LYS 31 HB3 -0.15 -0.03 -0.04 -0.04 1.79 1.54 1pgaA1 LYS 31 HG2 -1.42 -0.08 0.03 -0.04 1.46 -0.05 1pgaA1 LYS 31 HG3 -0.60 0.03 0.02 -0.04 1.46 0.87 1pgaA1 LYS 31 HD2 -0.27 0.01 -0.01 -0.04 1.69 1.37 1pgaA1 LYS 31 HD3 -0.76 -0.04 -0.02 -0.04 1.68 0.82 1pgaA1 LYS 31 HE2 -0.41 -0.00 -0.03 -0.04 2.99 2.50 1pgaA1 LYS 31 HE3 -0.42 0.01 -0.02 -0.04 2.99 2.52 1pgaA1 GLN 32 H 0.01 0.50 -0.27 -0.55 8.47 8.16 1pgaA1 GLN 32 HA 0.04 0.01 0.47 -0.75 4.36 4.13 1pgaA1 GLN 32 HB2 -0.01 0.02 0.12 -0.04 2.15 2.25 1pgaA1 GLN 32 HB3 0.03 0.13 0.15 -0.04 2.02 2.29 1pgaA1 GLN 32 HG2 0.05 0.01 -0.24 -0.04 2.40 2.17 1pgaA1 GLN 32 HG3 0.02 -0.04 0.03 -0.04 2.39 2.35 1pgaA1 GLN 32 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 1pgaA1 GLN 32 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 1pgaA1 TYR 33 H 0.26 0.51 -0.25 -0.55 8.29 8.27 1pgaA1 TYR 33 HA 0.07 0.01 0.44 -0.75 4.56 4.33 1pgaA1 TYR 33 HB2 0.15 0.04 0.10 -0.04 3.06 3.31 1pgaA1 TYR 33 HB3 0.24 0.10 0.19 -0.04 2.98 3.47 1pgaA1 TYR 33 HD2 0.08 0.00 -0.09 -0.04 7.15 7.10 1pgaA1 TYR 33 HE2 0.02 -0.02 -0.11 -0.04 6.85 6.70 1pgaA1 ALA 34 H 0.34 0.77 -0.10 -0.55 8.40 8.87 1pgaA1 ALA 34 HA -0.03 -0.04 0.27 -0.75 4.34 3.79 1pgaA1 ALA 34 HB3 0.32 0.00 -0.01 -0.04 1.41 1.68 1pgaA1 ASN 35 H 0.11 0.59 -0.19 -0.55 8.53 8.49 1pgaA1 ASN 35 HA 0.05 0.12 0.40 -0.75 4.76 4.58 1pgaA1 ASN 35 HB2 0.05 0.08 0.25 -0.04 2.88 3.22 1pgaA1 ASN 35 HB3 0.02 -0.06 0.00 -0.04 2.79 2.72 1pgaA1 ASN 35 HD21 0.12 -0.11 0.00 -0.04 7.03 7.00 1pgaA1 ASN 35 HD22 0.17 0.06 0.08 -0.04 7.74 8.01 1pgaA1 ASP 36 H -0.01 0.66 -0.13 -0.55 8.40 8.37 1pgaA1 ASP 36 HA -0.02 0.00 0.43 -0.75 4.63 4.28 1pgaA1 ASP 36 HB2 -0.07 0.12 0.12 -0.04 2.71 2.84 1pgaA1 ASP 36 HB3 -0.04 -0.07 0.07 -0.04 2.70 2.62 1pgaA1 ASN 37 H -0.13 0.37 -0.54 -0.55 8.53 7.69 1pgaA1 ASN 37 HA -0.10 0.18 0.93 -0.75 4.76 5.02 1pgaA1 ASN 37 HB2 -0.27 0.04 0.05 -0.04 2.88 2.66 1pgaA1 ASN 37 HB3 -0.15 -0.09 0.14 -0.04 2.79 2.64 1pgaA1 ASN 37 HD21 -0.80 -0.11 -0.07 -0.04 7.03 6.01 1pgaA1 ASN 37 HD22 -0.93 0.41 -0.06 -0.04 7.74 7.12 1pgaA1 GLY 38 H -0.04 0.46 -0.29 -0.55 8.43 8.02 1pgaA1 GLY 38 HA2 -0.01 0.05 0.28 -0.51 4.01 3.82 1pgaA1 GLY 38 HA3 -0.02 0.00 0.36 -0.51 4.01 3.84 1pgaA1 VAL 39 H -0.02 0.50 -0.16 -0.55 8.24 8.01 1pgaA1 VAL 39 HA -0.02 -0.01 0.58 -0.75 4.13 3.93 1pgaA1 VAL 39 HB -0.00 0.02 -0.02 -0.04 2.12 2.07 1pgaA1 VAL 39 HG13 -0.08 -0.05 -0.19 -0.04 0.97 0.60 1pgaA1 VAL 39 HG23 -0.06 0.01 -0.12 -0.04 0.95 0.74 1pgaA1 ASP 40 H -0.00 0.12 -0.04 -0.55 8.40 7.93 1pgaA1 ASP 40 HA 0.11 0.11 0.51 -0.75 4.63 4.61 1pgaA1 ASP 40 HB2 0.04 0.09 -0.28 -0.04 2.71 2.51 1pgaA1 ASP 40 HB3 0.03 -0.03 0.17 -0.04 2.70 2.82 1pgaA1 GLY 41 H 0.06 0.14 -0.07 -0.55 8.43 8.02 1pgaA1 GLY 41 HA2 0.00 0.20 0.87 -0.51 4.01 4.58 1pgaA1 GLY 41 HA3 -0.09 0.03 0.04 -0.51 4.01 3.48 1pgaA1 GLU 42 H -0.05 0.63 0.38 -0.55 8.60 9.02 1pgaA1 GLU 42 HA 0.16 0.12 0.86 -0.75 4.29 4.67 1pgaA1 GLU 42 HB2 0.00 0.02 0.19 -0.04 2.09 2.27 1pgaA1 GLU 42 HB3 0.06 0.05 0.07 -0.04 1.99 2.13 1pgaA1 GLU 42 HG2 0.08 0.02 0.08 -0.04 2.34 2.47 1pgaA1 GLU 42 HG3 0.04 -0.02 0.01 -0.04 2.34 2.33 1pgaA1 TRP 43 H 0.36 0.17 0.22 -0.55 7.97 8.17 1pgaA1 TRP 43 HA 0.08 0.48 1.16 -0.75 4.62 5.59 1pgaA1 TRP 43 HB2 0.09 -0.04 0.05 -0.04 3.23 3.29 1pgaA1 TRP 43 HB3 0.17 0.02 -0.00 -0.04 3.23 3.38 1pgaA1 TRP 43 HD1 0.05 0.07 -0.09 -0.04 7.22 7.22 1pgaA1 TRP 43 HE1 0.04 0.01 -0.10 -0.04 10.20 10.11 1pgaA1 TRP 43 HE3 0.35 0.04 -0.05 -0.04 7.59 7.89 1pgaA1 TRP 43 HZ2 0.05 0.03 -0.12 -0.04 7.44 7.36 1pgaA1 TRP 43 HZ3 0.03 -0.03 -0.18 -0.04 7.13 6.91 1pgaA1 TRP 43 HH2 0.07 0.02 -0.47 -0.04 7.19 6.76 1pgaA1 THR 44 H 0.31 0.51 0.45 -0.55 8.28 9.00 1pgaA1 THR 44 HA 0.16 0.14 0.74 -0.75 4.39 4.68 1pgaA1 THR 44 HB 0.05 -0.00 0.08 -0.04 4.32 4.41 1pgaA1 THR 44 HG23 0.05 0.02 -0.22 -0.04 1.22 1.03 1pgaA1 TYR 45 H 0.09 0.28 0.20 -0.55 8.29 8.31 1pgaA1 TYR 45 HA -0.29 0.32 0.84 -0.75 4.56 4.68 1pgaA1 TYR 45 HB2 -0.53 0.05 -0.00 -0.04 3.06 2.54 1pgaA1 TYR 45 HB3 -0.16 -0.03 0.07 -0.04 2.98 2.82 1pgaA1 TYR 45 HD2 -0.88 0.06 -0.21 -0.04 7.15 6.08 1pgaA1 TYR 45 HE2 0.05 0.05 -0.21 -0.04 6.85 6.69 1pgaA1 ASP 46 H -0.58 0.82 0.21 -0.55 8.40 8.30 1pgaA1 ASP 46 HA -0.36 0.14 0.97 -0.75 4.63 4.63 1pgaA1 ASP 46 HB2 -0.15 0.09 -0.04 -0.04 2.71 2.57 1pgaA1 ASP 46 HB3 -0.19 0.02 0.18 -0.04 2.70 2.67 1pgaA1 ASP 47 H -0.47 0.29 0.10 -0.55 8.40 7.78 1pgaA1 ASP 47 HA -0.37 0.08 0.42 -0.75 4.63 4.02 1pgaA1 ASP 47 HB2 -0.00 0.03 0.09 -0.04 2.71 2.79 1pgaA1 ASP 47 HB3 -0.06 0.04 -0.01 -0.04 2.70 2.63 1pgaA1 ALA 48 H -0.15 0.06 -0.15 -0.55 8.40 7.62 1pgaA1 ALA 48 HA -0.05 0.13 0.56 -0.75 4.34 4.22 1pgaA1 ALA 48 HB3 -0.06 0.01 0.05 -0.04 1.41 1.38 1pgaA1 THR 49 H -0.14 0.20 -0.35 -0.55 8.28 7.43 1pgaA1 THR 49 HA -0.04 0.27 0.89 -0.75 4.39 4.76 1pgaA1 THR 49 HB -0.02 0.04 0.10 -0.04 4.32 4.40 1pgaA1 THR 49 HG23 -0.04 -0.01 -0.19 -0.04 1.22 0.94 1pgaA1 LYS 50 H -0.11 0.03 0.00 -0.55 8.42 7.79 1pgaA1 LYS 50 HA 0.16 -0.09 0.30 -0.75 4.32 3.94 1pgaA1 LYS 50 HB2 -0.01 0.22 0.09 -0.04 1.87 2.13 1pgaA1 LYS 50 HB3 -0.10 -0.07 0.23 -0.04 1.79 1.81 1pgaA1 LYS 50 HG2 -0.04 0.02 -0.24 -0.04 1.46 1.16 1pgaA1 LYS 50 HG3 -0.16 0.03 -0.04 -0.04 1.46 1.25 1pgaA1 LYS 50 HD2 -0.07 -0.07 -0.01 -0.04 1.69 1.49 1pgaA1 LYS 50 HD3 0.16 -0.06 0.11 -0.04 1.68 1.85 1pgaA1 LYS 50 HE2 0.01 0.17 0.05 -0.04 2.99 3.18 1pgaA1 LYS 50 HE3 -0.04 -0.00 -0.00 -0.04 2.99 2.91 1pgaA1 THR 51 H -0.13 0.29 -0.05 -0.55 8.28 7.84 1pgaA1 THR 51 HA 0.30 0.28 1.17 -0.75 4.39 5.38 1pgaA1 THR 51 HB -0.01 -0.12 -0.01 -0.04 4.32 4.13 1pgaA1 THR 51 HG23 0.07 0.01 -0.21 -0.04 1.22 1.04 1pgaA1 PHE 52 H 0.46 0.77 0.43 -0.55 8.34 9.44 1pgaA1 PHE 52 HA 0.34 0.21 1.06 -0.75 4.62 5.47 1pgaA1 PHE 52 HB2 0.18 0.05 0.17 -0.04 3.15 3.51 1pgaA1 PHE 52 HB3 0.50 0.02 -0.00 -0.04 3.06 3.54 1pgaA1 PHE 52 HD2 0.52 0.11 -0.04 -0.04 7.28 7.83 1pgaA1 PHE 52 HE2 -0.07 -0.01 -0.10 -0.04 7.38 7.15 1pgaA1 PHE 52 HZ -0.49 0.07 -0.02 -0.04 7.32 6.84 1pgaA1 THR 53 H 0.23 0.46 0.35 -0.55 8.28 8.77 1pgaA1 THR 53 HA -0.08 0.29 1.09 -0.75 4.39 4.94 1pgaA1 THR 53 HB -0.07 0.09 0.09 -0.04 4.32 4.39 1pgaA1 THR 53 HG23 0.01 -0.01 -0.27 -0.04 1.22 0.91 1pgaA1 VAL 54 H -0.36 0.60 0.38 -0.55 8.24 8.32 1pgaA1 VAL 54 HA -0.82 0.37 0.92 -0.75 4.13 3.85 1pgaA1 VAL 54 HB -2.54 0.00 -0.10 -0.04 2.12 -0.56 1pgaA1 VAL 54 HG13 -0.46 -0.02 -0.06 -0.04 0.97 0.39 1pgaA1 VAL 54 HG23 -0.60 -0.00 -0.32 -0.04 0.95 -0.00 1pgaA1 THR 55 H -0.27 0.49 0.25 -0.55 8.28 8.21 1pgaA1 THR 55 HA -0.13 0.31 1.05 -0.75 4.39 4.86 1pgaA1 THR 55 HB -0.08 -0.07 0.13 -0.04 4.32 4.26 1pgaA1 THR 55 HG23 -0.05 0.03 -0.06 -0.04 1.22 1.10 1pgaA1 GLU 56 H -0.07 0.59 0.24 -0.55 8.60 8.81 1pgaA1 GLU 56 HA -0.04 0.21 0.84 -0.75 4.29 4.55 1pgaA1 GLU 56 HB2 -0.04 -0.06 0.18 -0.04 2.09 2.13 1pgaA1 GLU 56 HB3 -0.02 0.09 0.14 -0.04 1.99 2.15 1pgaA1 GLU 56 HG2 -0.03 0.27 -0.39 -0.04 2.34 2.14 1pgaA1 GLU 56 HG3 -0.07 -0.04 -0.14 -0.04 2.34 2.05