============================================================================= 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 13.122 14.508 26.274 -99.200 -91.000 PHE 30 1.000 7.727 15.020 20.958 -99.200 -91.000 TYR 33 0.840 1.782 16.912 17.070 -99.200 -91.000 TRP 43 1.040 7.373 6.708 15.441 -99.200 -91.000 TRP6 43 1.020 7.071 8.772 16.523 -99.200 -91.000 TYR 45 0.840 15.482 9.662 22.501 -99.200 -91.000 PHE 52 1.000 11.408 10.878 21.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pgbA1 MET 1 HA -0.06 -0.09 0.23 -0.75 4.52 3.84 1pgbA1 MET 1 HB2 -0.02 -0.02 0.07 -0.04 2.15 2.14 1pgbA1 MET 1 HB3 0.02 0.04 -0.01 -0.04 2.03 2.05 1pgbA1 MET 1 HG2 -0.48 -0.08 -0.15 -0.04 2.63 1.89 1pgbA1 MET 1 HG3 -0.35 0.08 -0.05 -0.04 2.56 2.21 1pgbA1 MET 1 HE3 0.02 -0.01 0.03 -0.04 2.10 2.10 1pgbA1 THR 2 H -0.13 0.10 0.14 -0.55 8.28 7.83 1pgbA1 THR 2 HA 0.00 0.28 1.01 -0.75 4.39 4.92 1pgbA1 THR 2 HB -0.05 -0.03 0.10 -0.04 4.32 4.31 1pgbA1 THR 2 HG23 0.05 0.00 -0.11 -0.04 1.22 1.12 1pgbA1 TYR 3 H 0.21 0.58 0.42 -0.55 8.29 8.95 1pgbA1 TYR 3 HA 0.24 0.31 0.85 -0.75 4.56 5.22 1pgbA1 TYR 3 HB2 0.20 -0.04 0.03 -0.04 3.06 3.21 1pgbA1 TYR 3 HB3 0.62 0.01 -0.02 -0.04 2.98 3.54 1pgbA1 TYR 3 HD2 0.22 0.07 -0.12 -0.04 7.15 7.28 1pgbA1 TYR 3 HE2 0.14 0.06 -0.23 -0.04 6.85 6.77 1pgbA1 LYS 4 H 0.42 0.59 0.45 -0.55 8.42 9.32 1pgbA1 LYS 4 HA 0.23 0.28 1.15 -0.75 4.32 5.23 1pgbA1 LYS 4 HB2 0.12 0.02 -0.03 -0.04 1.87 1.94 1pgbA1 LYS 4 HB3 0.13 -0.07 0.04 -0.04 1.79 1.85 1pgbA1 LYS 4 HG2 0.03 0.01 -0.08 -0.04 1.46 1.38 1pgbA1 LYS 4 HG3 0.06 0.02 -0.01 -0.04 1.46 1.48 1pgbA1 LYS 4 HD2 0.04 0.01 -0.07 -0.04 1.69 1.62 1pgbA1 LYS 4 HD3 0.02 -0.02 -0.11 -0.04 1.68 1.53 1pgbA1 LYS 4 HE2 0.03 0.01 -0.07 -0.04 2.99 2.92 1pgbA1 LYS 4 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 1pgbA1 LEU 5 H -0.11 0.65 0.38 -0.55 8.37 8.75 1pgbA1 LEU 5 HA -0.08 0.19 0.94 -0.75 4.35 4.65 1pgbA1 LEU 5 HB2 -1.80 -0.02 -0.15 -0.04 1.64 -0.37 1pgbA1 LEU 5 HB3 -0.71 -0.02 0.03 -0.04 1.64 0.91 1pgbA1 LEU 5 HG -0.19 0.01 -0.55 -0.04 1.64 0.87 1pgbA1 LEU 5 HD13 -0.12 -0.00 -0.24 -0.04 0.93 0.53 1pgbA1 LEU 5 HD23 -0.05 -0.01 -0.17 -0.04 0.89 0.62 1pgbA1 ILE 6 H -0.04 0.62 0.30 -0.55 8.25 8.58 1pgbA1 ILE 6 HA -0.04 0.24 1.04 -0.75 4.18 4.66 1pgbA1 ILE 6 HB -0.04 -0.05 0.23 -0.04 1.89 2.00 1pgbA1 ILE 6 HG12 -0.01 0.03 0.00 -0.04 1.49 1.47 1pgbA1 ILE 6 HG13 0.00 -0.05 -0.14 -0.04 1.21 0.99 1pgbA1 ILE 6 HG23 -0.04 0.01 -0.06 -0.04 0.93 0.80 1pgbA1 ILE 6 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.78 1pgbA1 LEU 7 H -0.05 0.72 0.26 -0.55 8.37 8.75 1pgbA1 LEU 7 HA -0.15 0.09 0.84 -0.75 4.35 4.37 1pgbA1 LEU 7 HB2 -0.03 -0.07 -0.02 -0.04 1.64 1.48 1pgbA1 LEU 7 HB3 -0.06 0.03 -0.09 -0.04 1.64 1.48 1pgbA1 LEU 7 HG -0.03 -0.04 -0.37 -0.04 1.64 1.15 1pgbA1 LEU 7 HD13 0.13 0.00 -0.32 -0.04 0.93 0.70 1pgbA1 LEU 7 HD23 0.00 0.00 -0.14 -0.04 0.89 0.71 1pgbA1 ASN 8 H -0.14 0.63 0.11 -0.55 8.53 8.58 1pgbA1 ASN 8 HA -0.06 0.19 0.92 -0.75 4.76 5.06 1pgbA1 ASN 8 HB2 -0.06 -0.00 -0.04 -0.04 2.88 2.73 1pgbA1 ASN 8 HB3 -0.09 0.03 0.20 -0.04 2.79 2.88 1pgbA1 ASN 8 HD21 -0.04 -0.01 0.01 -0.04 7.03 6.96 1pgbA1 ASN 8 HD22 -0.04 0.03 0.11 -0.04 7.74 7.80 1pgbA1 GLY 9 H -0.07 0.48 0.00 -0.55 8.43 8.30 1pgbA1 GLY 9 HA2 -0.07 -0.03 0.81 -0.51 4.01 4.20 1pgbA1 GLY 9 HA3 -0.06 -0.03 0.37 -0.51 4.01 3.78 1pgbA1 LYS 10 H -0.04 0.09 0.16 -0.55 8.42 8.07 1pgbA1 LYS 10 HA -0.03 0.16 0.39 -0.75 4.32 4.09 1pgbA1 LYS 10 HB2 -0.02 -0.00 0.07 -0.04 1.87 1.88 1pgbA1 LYS 10 HB3 -0.02 0.04 0.08 -0.04 1.79 1.85 1pgbA1 LYS 10 HG2 -0.02 0.06 0.06 -0.04 1.46 1.52 1pgbA1 LYS 10 HG3 -0.02 -0.08 0.15 -0.04 1.46 1.46 1pgbA1 LYS 10 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 1pgbA1 LYS 10 HD3 -0.01 -0.01 0.06 -0.04 1.68 1.67 1pgbA1 LYS 10 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 1pgbA1 LYS 10 HE3 -0.01 0.00 0.06 -0.04 2.99 3.00 1pgbA1 THR 11 H -0.03 -0.10 -0.06 -0.55 8.28 7.54 1pgbA1 THR 11 HA -0.02 0.23 0.78 -0.75 4.39 4.63 1pgbA1 THR 11 HB -0.03 -0.03 0.05 -0.04 4.32 4.28 1pgbA1 THR 11 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.97 1pgbA1 LEU 12 H -0.04 -0.03 -0.02 -0.55 8.37 7.74 1pgbA1 LEU 12 HA -0.02 0.21 0.87 -0.75 4.35 4.66 1pgbA1 LEU 12 HB2 -0.05 0.02 0.04 -0.04 1.64 1.61 1pgbA1 LEU 12 HB3 -0.05 -0.10 0.03 -0.04 1.64 1.48 1pgbA1 LEU 12 HG -0.03 0.04 -0.00 -0.04 1.64 1.60 1pgbA1 LEU 12 HD13 -0.12 0.01 -0.05 -0.04 0.93 0.73 1pgbA1 LEU 12 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 1pgbA1 LYS 13 H -0.01 0.28 0.14 -0.55 8.42 8.27 1pgbA1 LYS 13 HA -0.03 0.23 0.74 -0.75 4.32 4.51 1pgbA1 LYS 13 HB2 -0.01 -0.02 0.00 -0.04 1.87 1.80 1pgbA1 LYS 13 HB3 -0.02 0.01 0.02 -0.04 1.79 1.76 1pgbA1 LYS 13 HG2 -0.03 0.03 -0.15 -0.04 1.46 1.27 1pgbA1 LYS 13 HG3 -0.02 0.01 -0.44 -0.04 1.46 0.96 1pgbA1 LYS 13 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 1pgbA1 LYS 13 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1pgbA1 LYS 13 HE2 -0.02 -0.07 -0.03 -0.04 2.99 2.83 1pgbA1 LYS 13 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1pgbA1 GLY 14 H -0.02 0.50 0.35 -0.55 8.43 8.71 1pgbA1 GLY 14 HA2 -0.00 0.03 0.36 -0.51 4.01 3.88 1pgbA1 GLY 14 HA3 0.01 0.17 0.80 -0.51 4.01 4.48 1pgbA1 GLU 15 H 0.01 0.31 0.25 -0.55 8.60 8.63 1pgbA1 GLU 15 HA -0.02 0.35 1.09 -0.75 4.29 4.96 1pgbA1 GLU 15 HB2 0.01 -0.04 0.03 -0.04 2.09 2.05 1pgbA1 GLU 15 HB3 0.00 0.04 0.04 -0.04 1.99 2.03 1pgbA1 GLU 15 HG2 -0.01 0.05 -0.03 -0.04 2.34 2.31 1pgbA1 GLU 15 HG3 -0.00 -0.12 -0.23 -0.04 2.34 1.94 1pgbA1 THR 16 H -0.05 0.50 0.39 -0.55 8.28 8.57 1pgbA1 THR 16 HA 0.01 0.18 0.85 -0.75 4.39 4.67 1pgbA1 THR 16 HB -0.01 0.13 0.03 -0.04 4.32 4.43 1pgbA1 THR 16 HG23 -0.07 0.01 0.03 -0.04 1.22 1.15 1pgbA1 THR 17 H 0.07 0.19 0.23 -0.55 8.28 8.23 1pgbA1 THR 17 HA 0.30 0.30 1.22 -0.75 4.39 5.46 1pgbA1 THR 17 HB 0.13 0.12 0.18 -0.04 4.32 4.72 1pgbA1 THR 17 HG23 0.07 -0.03 -0.21 -0.04 1.22 1.02 1pgbA1 THR 18 H 0.24 0.61 0.40 -0.55 8.28 8.98 1pgbA1 THR 18 HA 0.03 0.07 0.35 -0.75 4.39 4.08 1pgbA1 THR 18 HB -0.12 0.08 -0.10 -0.04 4.32 4.13 1pgbA1 THR 18 HG23 -0.49 -0.01 -0.20 -0.04 1.22 0.48 1pgbA1 GLU 19 H 0.00 0.16 0.18 -0.55 8.60 8.39 1pgbA1 GLU 19 HA 0.07 0.35 0.90 -0.75 4.29 4.85 1pgbA1 GLU 19 HB2 0.01 -0.07 0.06 -0.04 2.09 2.05 1pgbA1 GLU 19 HB3 0.02 0.10 -0.02 -0.04 1.99 2.05 1pgbA1 GLU 19 HG2 0.01 -0.09 -0.00 -0.04 2.34 2.22 1pgbA1 GLU 19 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.29 1pgbA1 ALA 20 H 0.17 0.92 0.28 -0.55 8.40 9.22 1pgbA1 ALA 20 HA 0.01 0.06 0.64 -0.75 4.34 4.30 1pgbA1 ALA 20 HB3 -0.04 -0.03 -0.12 -0.04 1.41 1.19 1pgbA1 VAL 21 H 0.01 0.07 0.14 -0.55 8.24 7.91 1pgbA1 VAL 21 HA 0.06 0.20 0.56 -0.75 4.13 4.19 1pgbA1 VAL 21 HB 0.02 0.04 0.10 -0.04 2.12 2.24 1pgbA1 VAL 21 HG13 0.00 0.01 0.06 -0.04 0.97 1.00 1pgbA1 VAL 21 HG23 -0.01 -0.03 -0.00 -0.04 0.95 0.87 1pgbA1 ASP 22 H 0.00 0.01 0.00 -0.55 8.40 7.87 1pgbA1 ASP 22 HA 0.15 0.34 0.72 -0.75 4.63 5.09 1pgbA1 ASP 22 HB2 0.02 -0.06 0.14 -0.04 2.71 2.77 1pgbA1 ASP 22 HB3 0.03 0.18 -0.22 -0.04 2.70 2.65 1pgbA1 ALA 23 H -0.01 0.23 0.13 -0.55 8.40 8.20 1pgbA1 ALA 23 HA -0.61 0.15 0.26 -0.75 4.34 3.38 1pgbA1 ALA 23 HB3 -0.25 0.04 0.06 -0.04 1.41 1.23 1pgbA1 ALA 24 H -0.11 0.12 -0.10 -0.55 8.40 7.78 1pgbA1 ALA 24 HA -0.12 0.12 0.39 -0.75 4.34 3.98 1pgbA1 ALA 24 HB3 -0.07 0.03 0.03 -0.04 1.41 1.36 1pgbA1 THR 25 H -0.14 0.10 -0.34 -0.55 8.28 7.34 1pgbA1 THR 25 HA -0.13 0.15 0.58 -0.75 4.39 4.23 1pgbA1 THR 25 HB -0.12 0.01 0.10 -0.04 4.32 4.27 1pgbA1 THR 25 HG23 -0.10 0.02 0.00 -0.04 1.22 1.11 1pgbA1 ALA 26 H -0.33 0.37 -0.13 -0.55 8.40 7.76 1pgbA1 ALA 26 HA -0.46 0.09 0.39 -0.75 4.34 3.61 1pgbA1 ALA 26 HB3 -0.53 0.04 -0.04 -0.04 1.41 0.84 1pgbA1 GLU 27 H -0.31 0.40 -0.25 -0.55 8.60 7.90 1pgbA1 GLU 27 HA -0.78 0.03 0.29 -0.75 4.29 3.07 1pgbA1 GLU 27 HB2 -0.04 0.09 0.10 -0.04 2.09 2.20 1pgbA1 GLU 27 HB3 -0.19 0.09 0.07 -0.04 1.99 1.91 1pgbA1 GLU 27 HG2 -0.40 -0.04 0.01 -0.04 2.34 1.87 1pgbA1 GLU 27 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.31 1pgbA1 LYS 28 H -0.25 0.28 -0.47 -0.55 8.42 7.43 1pgbA1 LYS 28 HA -0.18 0.02 0.33 -0.75 4.32 3.74 1pgbA1 LYS 28 HB2 -0.16 0.14 0.25 -0.04 1.87 2.06 1pgbA1 LYS 28 HB3 -0.14 0.02 0.01 -0.04 1.79 1.64 1pgbA1 LYS 28 HG2 -0.09 -0.02 -0.01 -0.04 1.46 1.29 1pgbA1 LYS 28 HG3 -0.11 -0.02 0.04 -0.04 1.46 1.32 1pgbA1 LYS 28 HD2 -0.09 -0.00 0.02 -0.04 1.69 1.58 1pgbA1 LYS 28 HD3 -0.07 -0.02 -0.00 -0.04 1.68 1.55 1pgbA1 LYS 28 HE2 -0.09 -0.03 -0.05 -0.04 2.99 2.78 1pgbA1 LYS 28 HE3 -0.12 0.20 0.09 -0.04 2.99 3.12 1pgbA1 VAL 29 H -0.24 0.44 -0.05 -0.55 8.24 7.84 1pgbA1 VAL 29 HA -0.08 0.06 0.59 -0.75 4.13 3.95 1pgbA1 VAL 29 HB -0.34 0.06 0.08 -0.04 2.12 1.88 1pgbA1 VAL 29 HG13 -0.10 -0.00 -0.09 -0.04 0.97 0.73 1pgbA1 VAL 29 HG23 -0.13 0.01 0.05 -0.04 0.95 0.84 1pgbA1 PHE 30 H -0.25 0.58 -0.26 -0.55 8.34 7.85 1pgbA1 PHE 30 HA 0.09 0.03 0.40 -0.75 4.62 4.39 1pgbA1 PHE 30 HB2 -0.36 0.05 0.05 -0.04 3.15 2.85 1pgbA1 PHE 30 HB3 0.19 -0.05 -0.08 -0.04 3.06 3.08 1pgbA1 PHE 30 HD2 -0.46 -0.04 -0.21 -0.04 7.28 6.54 1pgbA1 PHE 30 HE2 0.11 0.02 -0.38 -0.04 7.38 7.08 1pgbA1 PHE 30 HZ 0.11 0.09 -0.38 -0.04 7.32 7.09 1pgbA1 LYS 31 H -0.14 0.62 -0.12 -0.55 8.42 8.22 1pgbA1 LYS 31 HA 0.01 -0.00 0.35 -0.75 4.32 3.92 1pgbA1 LYS 31 HB2 -0.21 0.10 0.15 -0.04 1.87 1.87 1pgbA1 LYS 31 HB3 -0.23 -0.04 0.02 -0.04 1.79 1.50 1pgbA1 LYS 31 HG2 -0.93 -0.09 0.05 -0.04 1.46 0.45 1pgbA1 LYS 31 HG3 -0.52 0.03 0.01 -0.04 1.46 0.94 1pgbA1 LYS 31 HD2 -0.56 0.00 -0.00 -0.04 1.69 1.09 1pgbA1 LYS 31 HD3 -2.00 -0.03 -0.03 -0.04 1.68 -0.43 1pgbA1 LYS 31 HE2 -0.88 -0.00 -0.02 -0.04 2.99 2.04 1pgbA1 LYS 31 HE3 -0.94 -0.03 -0.04 -0.04 2.99 1.94 1pgbA1 GLN 32 H 0.00 0.48 -0.18 -0.55 8.47 8.23 1pgbA1 GLN 32 HA 0.03 0.02 0.43 -0.75 4.36 4.08 1pgbA1 GLN 32 HB2 0.04 0.11 0.16 -0.04 2.15 2.41 1pgbA1 GLN 32 HB3 0.04 -0.03 -0.00 -0.04 2.02 1.98 1pgbA1 GLN 32 HG2 -0.01 -0.05 0.04 -0.04 2.40 2.34 1pgbA1 GLN 32 HG3 -0.04 0.21 0.10 -0.04 2.39 2.62 1pgbA1 GLN 32 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1pgbA1 GLN 32 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 1pgbA1 TYR 33 H 0.25 0.54 -0.22 -0.55 8.29 8.30 1pgbA1 TYR 33 HA 0.06 0.01 0.35 -0.75 4.56 4.23 1pgbA1 TYR 33 HB2 0.11 0.00 0.07 -0.04 3.06 3.20 1pgbA1 TYR 33 HB3 0.20 0.09 0.13 -0.04 2.98 3.36 1pgbA1 TYR 33 HD2 0.09 0.01 -0.09 -0.04 7.15 7.12 1pgbA1 TYR 33 HE2 0.03 -0.02 -0.11 -0.04 6.85 6.71 1pgbA1 ALA 34 H 0.26 0.58 -0.21 -0.55 8.40 8.49 1pgbA1 ALA 34 HA -0.11 -0.02 0.41 -0.75 4.34 3.87 1pgbA1 ALA 34 HB3 0.33 0.01 0.04 -0.04 1.41 1.75 1pgbA1 ASN 35 H 0.10 0.61 -0.08 -0.55 8.53 8.62 1pgbA1 ASN 35 HA 0.04 0.07 0.35 -0.75 4.76 4.46 1pgbA1 ASN 35 HB2 0.06 0.03 0.13 -0.04 2.88 3.06 1pgbA1 ASN 35 HB3 0.03 0.07 0.16 -0.04 2.79 3.02 1pgbA1 ASN 35 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 1pgbA1 ASN 35 HD22 0.01 0.04 -0.09 -0.04 7.74 7.65 1pgbA1 ASP 36 H -0.01 0.44 -0.30 -0.55 8.40 7.98 1pgbA1 ASP 36 HA -0.01 0.02 0.42 -0.75 4.63 4.31 1pgbA1 ASP 36 HB2 -0.03 0.11 0.07 -0.04 2.71 2.82 1pgbA1 ASP 36 HB3 -0.01 -0.06 -0.04 -0.04 2.70 2.55 1pgbA1 ASN 37 H -0.14 0.34 -0.41 -0.55 8.53 7.77 1pgbA1 ASN 37 HA -0.09 0.15 0.82 -0.75 4.76 4.90 1pgbA1 ASN 37 HB2 -0.34 0.09 0.16 -0.04 2.88 2.74 1pgbA1 ASN 37 HB3 -0.17 -0.11 0.19 -0.04 2.79 2.66 1pgbA1 ASN 37 HD21 -0.26 -0.10 -0.04 -0.04 7.03 6.59 1pgbA1 ASN 37 HD22 -0.64 0.66 0.10 -0.04 7.74 7.82 1pgbA1 GLY 38 H -0.04 0.34 -0.49 -0.55 8.43 7.70 1pgbA1 GLY 38 HA2 -0.01 0.06 0.25 -0.51 4.01 3.80 1pgbA1 GLY 38 HA3 -0.02 -0.02 0.33 -0.51 4.01 3.80 1pgbA1 VAL 39 H -0.04 0.51 -0.28 -0.55 8.24 7.88 1pgbA1 VAL 39 HA -0.03 -0.04 0.56 -0.75 4.13 3.87 1pgbA1 VAL 39 HB -0.03 0.03 0.05 -0.04 2.12 2.12 1pgbA1 VAL 39 HG13 -0.10 -0.05 -0.21 -0.04 0.97 0.57 1pgbA1 VAL 39 HG23 -0.08 0.02 -0.04 -0.04 0.95 0.81 1pgbA1 ASP 40 H -0.01 0.14 -0.00 -0.55 8.40 7.98 1pgbA1 ASP 40 HA 0.13 0.12 0.68 -0.75 4.63 4.81 1pgbA1 ASP 40 HB2 0.04 0.10 -0.31 -0.04 2.71 2.50 1pgbA1 ASP 40 HB3 0.02 -0.02 0.12 -0.04 2.70 2.78 1pgbA1 GLY 41 H 0.07 0.14 -0.06 -0.55 8.43 8.04 1pgbA1 GLY 41 HA2 0.00 0.19 0.83 -0.51 4.01 4.53 1pgbA1 GLY 41 HA3 -0.10 0.12 0.18 -0.51 4.01 3.70 1pgbA1 GLU 42 H -0.06 0.47 0.35 -0.55 8.60 8.81 1pgbA1 GLU 42 HA 0.16 0.12 0.79 -0.75 4.29 4.60 1pgbA1 GLU 42 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.05 1pgbA1 GLU 42 HB3 0.07 0.03 0.05 -0.04 1.99 2.09 1pgbA1 GLU 42 HG2 0.01 0.02 0.13 -0.04 2.34 2.45 1pgbA1 GLU 42 HG3 0.02 0.01 0.04 -0.04 2.34 2.36 1pgbA1 TRP 43 H 0.35 0.18 0.22 -0.55 7.97 8.16 1pgbA1 TRP 43 HA 0.08 0.45 1.04 -0.75 4.62 5.44 1pgbA1 TRP 43 HB2 0.08 -0.04 0.12 -0.04 3.23 3.34 1pgbA1 TRP 43 HB3 0.15 0.01 -0.04 -0.04 3.23 3.30 1pgbA1 TRP 43 HD1 0.04 0.11 -0.06 -0.04 7.22 7.26 1pgbA1 TRP 43 HE1 0.02 0.01 -0.08 -0.04 10.20 10.10 1pgbA1 TRP 43 HE3 0.23 0.03 -0.07 -0.04 7.59 7.74 1pgbA1 TRP 43 HZ2 0.02 0.04 -0.11 -0.04 7.44 7.35 1pgbA1 TRP 43 HZ3 -0.03 -0.04 -0.17 -0.04 7.13 6.85 1pgbA1 TRP 43 HH2 0.04 0.06 -0.37 -0.04 7.19 6.88 1pgbA1 THR 44 H 0.23 0.48 0.42 -0.55 8.28 8.86 1pgbA1 THR 44 HA 0.19 0.21 0.85 -0.75 4.39 4.88 1pgbA1 THR 44 HB 0.06 0.00 0.10 -0.04 4.32 4.44 1pgbA1 THR 44 HG23 0.06 0.02 -0.17 -0.04 1.22 1.09 1pgbA1 TYR 45 H 0.13 0.29 0.16 -0.55 8.29 8.31 1pgbA1 TYR 45 HA -0.20 0.30 0.80 -0.75 4.56 4.71 1pgbA1 TYR 45 HB2 -0.19 0.05 -0.01 -0.04 3.06 2.87 1pgbA1 TYR 45 HB3 -0.07 -0.02 0.09 -0.04 2.98 2.95 1pgbA1 TYR 45 HD2 -0.83 0.05 -0.16 -0.04 7.15 6.18 1pgbA1 TYR 45 HE2 -0.13 0.02 -0.20 -0.04 6.85 6.50 1pgbA1 ASP 46 H -0.59 0.71 0.22 -0.55 8.40 8.19 1pgbA1 ASP 46 HA -0.33 0.15 0.79 -0.75 4.63 4.48 1pgbA1 ASP 46 HB2 -0.15 0.10 0.02 -0.04 2.71 2.64 1pgbA1 ASP 46 HB3 -0.21 0.00 0.20 -0.04 2.70 2.65 1pgbA1 ASP 47 H -0.38 0.27 0.07 -0.55 8.40 7.81 1pgbA1 ASP 47 HA -0.31 0.09 0.37 -0.75 4.63 4.02 1pgbA1 ASP 47 HB2 -0.02 0.01 0.07 -0.04 2.71 2.73 1pgbA1 ASP 47 HB3 -0.05 0.05 0.05 -0.04 2.70 2.71 1pgbA1 ALA 48 H -0.15 0.04 -0.27 -0.55 8.40 7.47 1pgbA1 ALA 48 HA -0.04 0.19 0.64 -0.75 4.34 4.37 1pgbA1 ALA 48 HB3 -0.05 0.02 0.04 -0.04 1.41 1.36 1pgbA1 THR 49 H -0.13 0.11 -0.13 -0.55 8.28 7.59 1pgbA1 THR 49 HA -0.03 0.27 0.79 -0.75 4.39 4.66 1pgbA1 THR 49 HB -0.02 0.04 0.10 -0.04 4.32 4.40 1pgbA1 THR 49 HG23 -0.04 -0.01 -0.20 -0.04 1.22 0.93 1pgbA1 LYS 50 H -0.10 -0.01 0.09 -0.55 8.42 7.84 1pgbA1 LYS 50 HA 0.19 -0.06 0.28 -0.75 4.32 3.98 1pgbA1 LYS 50 HB2 -0.02 0.11 -0.44 -0.04 1.87 1.49 1pgbA1 LYS 50 HB3 0.01 -0.00 0.30 -0.04 1.79 2.06 1pgbA1 LYS 50 HG2 -0.26 0.06 -0.06 -0.04 1.46 1.16 1pgbA1 LYS 50 HG3 0.27 -0.10 -0.01 -0.04 1.46 1.58 1pgbA1 LYS 50 HD2 0.01 -0.08 -0.17 -0.04 1.69 1.41 1pgbA1 LYS 50 HD3 -0.03 0.02 -0.13 -0.04 1.68 1.50 1pgbA1 LYS 50 HE2 0.05 -0.04 0.00 -0.04 2.99 2.96 1pgbA1 LYS 50 HE3 0.15 -0.11 0.06 -0.04 2.99 3.05 1pgbA1 THR 51 H -0.12 0.21 0.00 -0.55 8.28 7.82 1pgbA1 THR 51 HA 0.24 0.26 1.06 -0.75 4.39 5.19 1pgbA1 THR 51 HB -0.02 -0.13 0.01 -0.04 4.32 4.15 1pgbA1 THR 51 HG23 0.05 -0.00 -0.19 -0.04 1.22 1.05 1pgbA1 PHE 52 H 0.46 0.86 0.45 -0.55 8.34 9.55 1pgbA1 PHE 52 HA 0.33 0.21 1.03 -0.75 4.62 5.43 1pgbA1 PHE 52 HB2 0.15 0.01 0.18 -0.04 3.15 3.45 1pgbA1 PHE 52 HB3 0.43 0.02 0.08 -0.04 3.06 3.54 1pgbA1 PHE 52 HD2 0.46 0.14 -0.03 -0.04 7.28 7.81 1pgbA1 PHE 52 HE2 -0.10 -0.02 -0.10 -0.04 7.38 7.13 1pgbA1 PHE 52 HZ -0.51 0.10 -0.00 -0.04 7.32 6.86 1pgbA1 THR 53 H 0.26 0.55 0.37 -0.55 8.28 8.91 1pgbA1 THR 53 HA -0.05 0.24 0.74 -0.75 4.39 4.56 1pgbA1 THR 53 HB -0.07 0.08 0.07 -0.04 4.32 4.37 1pgbA1 THR 53 HG23 0.01 0.00 -0.26 -0.04 1.22 0.93 1pgbA1 VAL 54 H -0.33 0.60 0.27 -0.55 8.24 8.23 1pgbA1 VAL 54 HA -0.83 0.35 0.91 -0.75 4.13 3.81 1pgbA1 VAL 54 HB -2.57 0.00 -0.15 -0.04 2.12 -0.63 1pgbA1 VAL 54 HG13 -0.44 -0.01 -0.04 -0.04 0.97 0.44 1pgbA1 VAL 54 HG23 -0.73 0.00 -0.30 -0.04 0.95 -0.12 1pgbA1 THR 55 H -0.29 0.56 0.23 -0.55 8.28 8.23 1pgbA1 THR 55 HA -0.14 0.34 1.03 -0.75 4.39 4.87 1pgbA1 THR 55 HB -0.09 -0.06 0.16 -0.04 4.32 4.29 1pgbA1 THR 55 HG23 -0.05 0.02 -0.05 -0.04 1.22 1.09 1pgbA1 GLU 56 H -0.09 0.59 0.25 -0.55 8.60 8.81 1pgbA1 GLU 56 HA -0.05 0.25 0.90 -0.75 4.29 4.63 1pgbA1 GLU 56 HB2 -0.05 -0.09 0.20 -0.04 2.09 2.11 1pgbA1 GLU 56 HB3 -0.03 0.07 0.14 -0.04 1.99 2.12 1pgbA1 GLU 56 HG2 -0.04 0.40 -0.24 -0.04 2.34 2.42 1pgbA1 GLU 56 HG3 -0.08 -0.05 -0.19 -0.04 2.34 1.98