============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 7 1.000 23.524 13.937 29.767 -99.200 -91.000 TYR 9 0.840 23.869 7.115 21.243 -99.200 -91.000 PHE 19 1.000 24.064 12.758 19.562 -99.200 -91.000 TRP 35 1.040 16.257 4.493 20.739 -99.200 -91.000 TRP6 35 1.020 18.611 4.488 20.448 -99.200 -91.000 TRP 36 1.040 12.342 11.563 18.858 -99.200 -91.000 TRP6 36 1.020 12.610 13.623 19.984 -99.200 -91.000 TYR 40 0.840 26.942 15.786 14.900 -99.200 -91.000 TRP 47 1.040 16.725 4.169 14.165 -99.200 -91.000 TRP6 47 1.020 14.524 5.050 14.330 -99.200 -91.000 PHE 48 1.000 18.292 12.161 17.677 -99.200 -91.000 TYR 52 0.840 22.246 9.897 25.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ywoA1 SER 5 HA -0.02 0.03 0.25 -0.75 4.49 4.00 1ywoA1 SER 5 HB2 -0.00 -0.10 0.01 -0.04 3.95 3.81 1ywoA1 SER 5 HB3 -0.02 0.04 0.08 -0.04 3.93 3.99 1ywoA1 ALA 6 H 0.01 0.15 0.16 -0.55 8.40 8.18 1ywoA1 ALA 6 HA 0.02 0.31 1.16 -0.75 4.34 5.07 1ywoA1 ALA 6 HB3 0.00 -0.03 0.07 -0.04 1.41 1.42 1ywoA1 VAL 7 H -0.01 0.59 0.35 -0.55 8.24 8.62 1ywoA1 VAL 7 HA 0.05 0.13 0.79 -0.75 4.13 4.34 1ywoA1 VAL 7 HB 0.13 0.06 -0.02 -0.04 2.12 2.25 1ywoA1 VAL 7 HG13 0.30 -0.01 -0.33 -0.04 0.97 0.88 1ywoA1 VAL 7 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.69 1ywoA1 LYS 8 H 0.00 0.82 0.37 -0.55 8.42 9.06 1ywoA1 LYS 8 HA -0.11 0.36 1.08 -0.75 4.32 4.90 1ywoA1 LYS 8 HB2 -0.03 -0.05 -0.10 -0.04 1.87 1.66 1ywoA1 LYS 8 HB3 -0.02 -0.05 0.06 -0.04 1.79 1.74 1ywoA1 LYS 8 HG2 -0.05 0.05 -0.22 -0.04 1.46 1.20 1ywoA1 LYS 8 HG3 -0.05 0.17 -0.14 -0.04 1.46 1.40 1ywoA1 LYS 8 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 1ywoA1 LYS 8 HD3 -0.02 -0.05 -0.06 -0.04 1.68 1.50 1ywoA1 LYS 8 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1ywoA1 LYS 8 HE3 -0.03 0.08 0.05 -0.04 2.99 3.06 1ywoA1 ALA 9 H -0.18 0.59 0.14 -0.55 8.40 8.40 1ywoA1 ALA 9 HA -0.06 0.18 0.57 -0.75 4.34 4.27 1ywoA1 ALA 9 HB3 -0.11 0.00 0.04 -0.04 1.41 1.29 1ywoA1 LEU 10 H 0.11 0.94 0.45 -0.55 8.37 9.33 1ywoA1 LEU 10 HA -0.15 0.09 0.78 -0.75 4.35 4.32 1ywoA1 LEU 10 HB2 0.19 0.09 -0.04 -0.04 1.64 1.83 1ywoA1 LEU 10 HB3 -0.29 -0.05 0.04 -0.04 1.64 1.30 1ywoA1 LEU 10 HG 0.02 -0.02 -0.20 -0.04 1.64 1.40 1ywoA1 LEU 10 HD13 0.06 0.02 -0.18 -0.04 0.93 0.78 1ywoA1 LEU 10 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.70 1ywoA1 PHE 11 H 0.27 0.31 0.12 -0.55 8.34 8.48 1ywoA1 PHE 11 HA 0.02 0.10 0.75 -0.75 4.62 4.74 1ywoA1 PHE 11 HB2 -0.26 0.01 -0.04 -0.04 3.15 2.82 1ywoA1 PHE 11 HB3 -0.02 0.04 0.08 -0.04 3.06 3.12 1ywoA1 PHE 11 HD2 -0.18 -0.04 -0.06 -0.04 7.28 6.96 1ywoA1 PHE 11 HE2 -0.12 -0.00 -0.03 -0.04 7.38 7.19 1ywoA1 PHE 11 HZ -0.10 -0.02 -0.02 -0.04 7.32 7.14 1ywoA1 ASP 12 H 0.21 0.11 0.16 -0.55 8.40 8.33 1ywoA1 ASP 12 HA 0.16 0.05 0.60 -0.75 4.63 4.68 1ywoA1 ASP 12 HB2 0.10 -0.01 0.13 -0.04 2.71 2.89 1ywoA1 ASP 12 HB3 0.02 0.09 -0.01 -0.04 2.70 2.77 1ywoA1 TYR 13 H -0.29 0.63 0.31 -0.55 8.29 8.39 1ywoA1 TYR 13 HA -0.23 0.16 0.86 -0.75 4.56 4.60 1ywoA1 TYR 13 HB2 -0.56 0.04 -0.10 -0.04 3.06 2.40 1ywoA1 TYR 13 HB3 -1.79 -0.06 0.00 -0.04 2.98 1.08 1ywoA1 TYR 13 HD2 -0.72 0.04 -0.14 -0.04 7.15 6.29 1ywoA1 TYR 13 HE2 -0.08 -0.02 -0.07 -0.04 6.85 6.63 1ywoA1 LYS 14 H -0.98 0.21 0.10 -0.55 8.42 7.19 1ywoA1 LYS 14 HA -0.31 0.08 0.91 -0.75 4.32 4.25 1ywoA1 LYS 14 HB2 -0.20 -0.02 -0.05 -0.04 1.87 1.56 1ywoA1 LYS 14 HB3 -0.31 -0.02 0.07 -0.04 1.79 1.49 1ywoA1 LYS 14 HG2 -0.11 -0.05 -0.05 -0.04 1.46 1.21 1ywoA1 LYS 14 HG3 -0.16 0.22 -0.30 -0.04 1.46 1.18 1ywoA1 LYS 14 HD2 -0.10 -0.05 0.07 -0.04 1.69 1.57 1ywoA1 LYS 14 HD3 -0.08 -0.06 0.01 -0.04 1.68 1.51 1ywoA1 LYS 14 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 1ywoA1 LYS 14 HE3 -0.04 0.12 -0.02 -0.04 2.99 3.00 1ywoA1 ALA 15 H -0.12 0.09 0.10 -0.55 8.40 7.92 1ywoA1 ALA 15 HA 0.17 -0.01 0.37 -0.75 4.34 4.12 1ywoA1 ALA 15 HB3 0.09 0.06 -0.11 -0.04 1.41 1.40 1ywoA1 GLN 16 H 0.14 0.06 0.23 -0.55 8.47 8.35 1ywoA1 GLN 16 HA -0.01 0.22 0.90 -0.75 4.36 4.72 1ywoA1 GLN 16 HB2 0.07 -0.04 0.04 -0.04 2.15 2.17 1ywoA1 GLN 16 HB3 0.01 -0.01 0.13 -0.04 2.02 2.12 1ywoA1 GLN 16 HG2 -0.06 0.00 -0.03 -0.04 2.40 2.27 1ywoA1 GLN 16 HG3 -0.01 0.13 0.04 -0.04 2.39 2.51 1ywoA1 GLN 16 HE21 0.31 -0.03 0.00 -0.04 6.97 7.21 1ywoA1 GLN 16 HE22 0.53 0.02 0.02 -0.04 7.69 8.21 1ywoA1 ARG 17 H 0.09 0.12 0.12 -0.55 8.46 8.25 1ywoA1 ARG 17 HA 0.02 0.25 0.84 -0.75 4.34 4.70 1ywoA1 ARG 17 HB2 0.02 0.00 -0.03 -0.04 1.90 1.85 1ywoA1 ARG 17 HB3 0.02 0.00 0.06 -0.04 1.80 1.83 1ywoA1 ARG 17 HG2 -0.04 0.02 -0.02 -0.04 1.67 1.59 1ywoA1 ARG 17 HG3 -0.01 0.00 -0.18 -0.04 1.67 1.44 1ywoA1 ARG 17 HD2 -0.04 -0.10 -0.12 -0.04 3.22 2.92 1ywoA1 ARG 17 HD3 -0.16 0.02 -0.07 -0.04 3.22 2.97 1ywoA1 GLU 18 H 0.04 0.17 0.13 -0.55 8.60 8.39 1ywoA1 GLU 18 HA 0.05 0.12 0.27 -0.75 4.29 3.98 1ywoA1 GLU 18 HB2 0.03 0.01 0.13 -0.04 2.09 2.22 1ywoA1 GLU 18 HB3 0.04 -0.02 0.07 -0.04 1.99 2.05 1ywoA1 GLU 18 HG2 0.03 0.00 -0.03 -0.04 2.34 2.31 1ywoA1 GLU 18 HG3 0.04 0.04 0.08 -0.04 2.34 2.46 1ywoA1 ASP 19 H 0.10 -0.01 -0.34 -0.55 8.40 7.60 1ywoA1 ASP 19 HA 0.10 0.25 0.75 -0.75 4.63 4.98 1ywoA1 ASP 19 HB2 0.15 0.04 0.21 -0.04 2.71 3.07 1ywoA1 ASP 19 HB3 0.11 -0.00 0.04 -0.04 2.70 2.81 1ywoA1 GLU 20 H 0.17 0.42 -0.28 -0.55 8.60 8.36 1ywoA1 GLU 20 HA 0.38 0.16 1.01 -0.75 4.29 5.08 1ywoA1 GLU 20 HB2 0.27 -0.04 0.10 -0.04 2.09 2.38 1ywoA1 GLU 20 HB3 0.51 0.17 0.05 -0.04 1.99 2.68 1ywoA1 GLU 20 HG2 0.34 0.07 -0.14 -0.04 2.34 2.57 1ywoA1 GLU 20 HG3 0.18 -0.15 -0.28 -0.04 2.34 2.04 1ywoA1 LEU 21 H 0.42 0.60 0.09 -0.55 8.37 8.93 1ywoA1 LEU 21 HA 0.26 0.10 0.59 -0.75 4.35 4.55 1ywoA1 LEU 21 HB2 0.51 -0.00 -0.13 -0.04 1.64 1.98 1ywoA1 LEU 21 HB3 0.46 -0.01 -0.13 -0.04 1.64 1.92 1ywoA1 LEU 21 HG 0.36 0.05 -0.30 -0.04 1.64 1.71 1ywoA1 LEU 21 HD13 0.18 -0.02 -0.36 -0.04 0.93 0.69 1ywoA1 LEU 21 HD23 0.24 0.03 -0.09 -0.04 0.89 1.03 1ywoA1 THR 22 H 0.26 0.25 0.15 -0.55 8.28 8.40 1ywoA1 THR 22 HA -0.09 0.24 0.75 -0.75 4.39 4.54 1ywoA1 THR 22 HB 0.11 0.00 0.16 -0.04 4.32 4.55 1ywoA1 THR 22 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 1ywoA1 PHE 23 H -0.46 0.68 0.33 -0.55 8.34 8.34 1ywoA1 PHE 23 HA -0.04 0.11 0.70 -0.75 4.62 4.63 1ywoA1 PHE 23 HB2 -0.63 0.02 0.05 -0.04 3.15 2.56 1ywoA1 PHE 23 HB3 -1.01 0.06 -0.13 -0.04 3.06 1.94 1ywoA1 PHE 23 HD2 -0.10 0.02 -0.40 -0.04 7.28 6.76 1ywoA1 PHE 23 HE2 0.03 0.07 -0.15 -0.04 7.38 7.29 1ywoA1 PHE 23 HZ -0.07 0.01 -0.13 -0.04 7.32 7.09 1ywoA1 THR 24 H 0.10 0.15 0.17 -0.55 8.28 8.16 1ywoA1 THR 24 HA 0.10 0.09 0.88 -0.75 4.39 4.70 1ywoA1 THR 24 HB 0.07 0.08 0.07 -0.04 4.32 4.49 1ywoA1 THR 24 HG23 0.08 0.00 -0.05 -0.04 1.22 1.21 1ywoA1 LYS 25 H 0.09 0.05 -0.00 -0.55 8.42 8.00 1ywoA1 LYS 25 HA 0.08 0.05 0.01 -0.75 4.32 3.71 1ywoA1 LYS 25 HB2 0.02 -0.13 -0.04 -0.04 1.87 1.68 1ywoA1 LYS 25 HB3 0.00 -0.01 -0.02 -0.04 1.79 1.72 1ywoA1 LYS 25 HG2 -0.07 0.04 -0.26 -0.04 1.46 1.13 1ywoA1 LYS 25 HG3 -0.13 0.10 -0.48 -0.04 1.46 0.90 1ywoA1 LYS 25 HD2 -0.12 -0.09 0.01 -0.04 1.69 1.46 1ywoA1 LYS 25 HD3 -0.08 -0.05 -0.05 -0.04 1.68 1.46 1ywoA1 LYS 25 HE2 -0.41 0.34 0.13 -0.04 2.99 3.02 1ywoA1 LYS 25 HE3 -0.18 -0.08 0.03 -0.04 2.99 2.72 1ywoA1 SER 26 H -0.02 0.62 0.12 -0.55 8.46 8.64 1ywoA1 SER 26 HA -0.04 0.09 0.36 -0.75 4.49 4.15 1ywoA1 SER 26 HB2 0.00 0.24 0.31 -0.04 3.95 4.46 1ywoA1 SER 26 HB3 -0.01 -0.06 0.14 -0.04 3.93 3.95 1ywoA1 ALA 27 H -0.04 0.39 -0.28 -0.55 8.40 7.92 1ywoA1 ALA 27 HA 0.02 0.01 0.40 -0.75 4.34 4.02 1ywoA1 ALA 27 HB3 -0.36 -0.02 0.06 -0.04 1.41 1.06 1ywoA1 ILE 28 H 0.07 0.11 0.23 -0.55 8.25 8.11 1ywoA1 ILE 28 HA -0.08 0.34 1.09 -0.75 4.18 4.78 1ywoA1 ILE 28 HB 0.04 -0.07 0.19 -0.04 1.89 2.01 1ywoA1 ILE 28 HG12 0.02 -0.02 0.09 -0.04 1.49 1.54 1ywoA1 ILE 28 HG13 0.01 -0.03 0.03 -0.04 1.21 1.17 1ywoA1 ILE 28 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.79 1ywoA1 ILE 28 HD13 -0.02 0.02 -0.11 -0.04 0.88 0.73 1ywoA1 ILE 29 H -0.17 0.63 0.29 -0.55 8.25 8.46 1ywoA1 ILE 29 HA 0.01 0.23 0.90 -0.75 4.18 4.57 1ywoA1 ILE 29 HB -0.39 -0.04 -0.01 -0.04 1.89 1.41 1ywoA1 ILE 29 HG12 -0.58 -0.01 -0.23 -0.04 1.49 0.63 1ywoA1 ILE 29 HG13 -0.62 -0.05 -0.38 -0.04 1.21 0.12 1ywoA1 ILE 29 HG23 -0.27 0.02 -0.29 -0.04 0.93 0.35 1ywoA1 ILE 29 HD13 -1.66 0.00 -0.25 -0.04 0.88 -1.06 1ywoA1 GLN 30 H 0.04 0.58 0.36 -0.55 8.47 8.90 1ywoA1 GLN 30 HA 0.02 0.19 0.87 -0.75 4.36 4.69 1ywoA1 GLN 30 HB2 0.03 0.01 0.12 -0.04 2.15 2.27 1ywoA1 GLN 30 HB3 0.02 -0.02 0.08 -0.04 2.02 2.05 1ywoA1 GLN 30 HG2 0.01 0.00 -0.07 -0.04 2.40 2.31 1ywoA1 GLN 30 HG3 0.03 0.03 -0.20 -0.04 2.39 2.21 1ywoA1 GLN 30 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.91 1ywoA1 GLN 30 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 1ywoA1 ASN 31 H 0.02 0.11 0.11 -0.55 8.53 8.22 1ywoA1 ASN 31 HA 0.01 0.02 0.36 -0.75 4.76 4.40 1ywoA1 ASN 31 HB2 0.02 0.01 -0.16 -0.04 2.88 2.72 1ywoA1 ASN 31 HB3 0.01 0.02 0.14 -0.04 2.79 2.92 1ywoA1 ASN 31 HD21 0.00 0.02 -0.05 -0.04 7.03 6.96 1ywoA1 ASN 31 HD22 0.01 -0.02 -0.13 -0.04 7.74 7.57 1ywoA1 VAL 32 H 0.04 0.75 0.08 -0.55 8.24 8.56 1ywoA1 VAL 32 HA 0.16 0.24 0.41 -0.75 4.13 4.19 1ywoA1 VAL 32 HB 0.05 0.02 -0.11 -0.04 2.12 2.04 1ywoA1 VAL 32 HG13 0.23 -0.03 -0.33 -0.04 0.97 0.79 1ywoA1 VAL 32 HG23 0.22 -0.01 -0.26 -0.04 0.95 0.85 1ywoA1 GLU 33 H 0.06 0.73 0.32 -0.55 8.60 9.16 1ywoA1 GLU 33 HA -0.09 0.13 0.94 -0.75 4.29 4.51 1ywoA1 GLU 33 HB2 -0.05 -0.08 0.20 -0.04 2.09 2.11 1ywoA1 GLU 33 HB3 -0.05 0.02 0.02 -0.04 1.99 1.94 1ywoA1 GLU 33 HG2 -0.03 0.15 -0.16 -0.04 2.34 2.26 1ywoA1 GLU 33 HG3 -0.05 -0.05 -0.00 -0.04 2.34 2.20 1ywoA1 LYS 34 H -0.28 0.19 0.05 -0.55 8.42 7.83 1ywoA1 LYS 34 HA -0.90 0.06 0.61 -0.75 4.32 3.33 1ywoA1 LYS 34 HB2 -0.41 0.00 0.07 -0.04 1.87 1.48 1ywoA1 LYS 34 HB3 -0.64 -0.01 -0.05 -0.04 1.79 1.05 1ywoA1 LYS 34 HG2 -2.79 -0.00 -0.10 -0.04 1.46 -1.48 1ywoA1 LYS 34 HG3 -0.82 0.05 -0.12 -0.04 1.46 0.53 1ywoA1 LYS 34 HD2 -0.44 0.01 -0.04 -0.04 1.69 1.18 1ywoA1 LYS 34 HD3 -0.65 -0.03 -0.06 -0.04 1.68 0.89 1ywoA1 LYS 34 HE2 -0.30 -0.02 -0.06 -0.04 2.99 2.58 1ywoA1 LYS 34 HE3 -1.18 -0.01 -0.10 -0.04 2.99 1.65 1ywoA1 GLN 35 H 0.22 0.30 0.24 -0.55 8.47 8.69 1ywoA1 GLN 35 HA 0.08 0.06 0.41 -0.75 4.36 4.16 1ywoA1 GLN 35 HB2 0.20 0.03 0.10 -0.04 2.15 2.45 1ywoA1 GLN 35 HB3 0.15 0.06 0.09 -0.04 2.02 2.28 1ywoA1 GLN 35 HG2 0.45 -0.07 0.06 -0.04 2.40 2.81 1ywoA1 GLN 35 HG3 0.52 0.10 -0.05 -0.04 2.39 2.93 1ywoA1 GLN 35 HE21 0.24 -0.02 -0.05 -0.04 6.97 7.10 1ywoA1 GLN 35 HE22 0.37 0.00 -0.03 -0.04 7.69 7.99 1ywoA1 ASP 36 H 0.11 0.13 0.14 -0.55 8.40 8.23 1ywoA1 ASP 36 HA 0.15 -0.01 0.55 -0.75 4.63 4.56 1ywoA1 ASP 36 HB2 0.07 0.03 0.11 -0.04 2.71 2.88 1ywoA1 ASP 36 HB3 0.06 0.02 0.06 -0.04 2.70 2.79 1ywoA1 GLY 37 H 0.10 0.08 0.25 -0.55 8.43 8.31 1ywoA1 GLY 37 HA2 0.04 0.02 0.28 -0.51 4.01 3.84 1ywoA1 GLY 37 HA3 0.03 0.26 0.79 -0.51 4.01 4.59 1ywoA1 GLY 38 H 0.10 0.15 0.12 -0.55 8.43 8.25 1ywoA1 GLY 38 HA2 -0.16 -0.00 0.35 -0.51 4.01 3.69 1ywoA1 GLY 38 HA3 -0.08 0.14 0.51 -0.51 4.01 4.07 1ywoA1 TRP 39 H 0.18 0.26 -0.28 -0.55 7.97 7.58 1ywoA1 TRP 39 HA -0.35 0.15 1.01 -0.75 4.62 4.68 1ywoA1 TRP 39 HB2 -0.47 0.00 -0.05 -0.04 3.23 2.67 1ywoA1 TRP 39 HB3 -0.08 0.04 -0.04 -0.04 3.23 3.10 1ywoA1 TRP 39 HD1 -0.24 0.16 -0.25 -0.04 7.22 6.85 1ywoA1 TRP 39 HE1 -0.16 0.00 -0.05 -0.04 10.20 9.95 1ywoA1 TRP 39 HE3 0.00 0.00 -0.37 -0.04 7.59 7.19 1ywoA1 TRP 39 HZ2 -0.09 0.01 -0.04 -0.04 7.44 7.27 1ywoA1 TRP 39 HZ3 -0.07 0.05 -0.19 -0.04 7.13 6.87 1ywoA1 TRP 39 HH2 0.04 -0.00 -0.05 -0.04 7.19 7.14 1ywoA1 TRP 40 H -0.31 0.52 0.25 -0.55 7.97 7.89 1ywoA1 TRP 40 HA 0.18 0.19 0.86 -0.75 4.62 5.09 1ywoA1 TRP 40 HB2 -0.89 -0.02 -0.12 -0.04 3.23 2.15 1ywoA1 TRP 40 HB3 -0.10 0.14 -0.11 -0.04 3.23 3.12 1ywoA1 TRP 40 HD1 0.07 0.31 -0.18 -0.04 7.22 7.37 1ywoA1 TRP 40 HE1 0.01 0.03 -0.06 -0.04 10.20 10.14 1ywoA1 TRP 40 HE3 0.18 0.03 -0.21 -0.04 7.59 7.54 1ywoA1 TRP 40 HZ2 0.01 -0.02 -0.08 -0.04 7.44 7.31 1ywoA1 TRP 40 HZ3 0.11 0.02 -0.17 -0.04 7.13 7.04 1ywoA1 TRP 40 HH2 0.04 0.02 -0.09 -0.04 7.19 7.11 1ywoA1 ARG 41 H 0.11 0.48 0.21 -0.55 8.46 8.71 1ywoA1 ARG 41 HA 0.07 0.36 0.69 -0.75 4.34 4.70 1ywoA1 ARG 41 HB2 -0.19 -0.02 0.08 -0.04 1.90 1.73 1ywoA1 ARG 41 HB3 -0.19 -0.04 -0.15 -0.04 1.80 1.38 1ywoA1 ARG 41 HG2 -1.20 -0.02 -0.39 -0.04 1.67 0.02 1ywoA1 ARG 41 HG3 -1.43 -0.06 -0.21 -0.04 1.67 -0.07 1ywoA1 ARG 41 HD2 -0.46 -0.06 -0.03 -0.04 3.22 2.62 1ywoA1 ARG 41 HD3 -0.50 0.36 0.00 -0.04 3.22 3.05 1ywoA1 GLY 42 H 0.24 0.56 0.20 -0.55 8.43 8.88 1ywoA1 GLY 42 HA2 0.15 0.26 0.36 -0.51 4.01 4.28 1ywoA1 GLY 42 HA3 0.30 0.01 0.17 -0.51 4.01 3.99 1ywoA1 ASP 43 H 0.08 0.65 0.26 -0.55 8.40 8.84 1ywoA1 ASP 43 HA 0.08 0.20 0.96 -0.75 4.63 5.12 1ywoA1 ASP 43 HB2 0.04 -0.09 0.14 -0.04 2.71 2.76 1ywoA1 ASP 43 HB3 0.03 0.03 0.02 -0.04 2.70 2.73 1ywoA1 TYR 44 H 0.13 0.55 0.26 -0.55 8.29 8.68 1ywoA1 TYR 44 HA 0.01 0.08 0.61 -0.75 4.56 4.50 1ywoA1 TYR 44 HB2 -0.05 0.07 -0.13 -0.04 3.06 2.91 1ywoA1 TYR 44 HB3 0.11 -0.02 -0.07 -0.04 2.98 2.95 1ywoA1 TYR 44 HD2 0.06 0.20 0.02 -0.04 7.15 7.39 1ywoA1 TYR 44 HE2 0.06 0.00 0.12 -0.04 6.85 7.00 1ywoA1 GLY 45 H -0.72 0.18 0.19 -0.55 8.43 7.53 1ywoA1 GLY 45 HA2 -0.37 0.04 0.37 -0.51 4.01 3.54 1ywoA1 GLY 45 HA3 -0.17 0.13 0.26 -0.51 4.01 3.72 1ywoA1 GLY 46 H -0.10 0.04 -0.20 -0.55 8.43 7.63 1ywoA1 GLY 46 HA2 -0.03 -0.02 0.29 -0.51 4.01 3.74 1ywoA1 GLY 46 HA3 -0.02 0.15 0.65 -0.51 4.01 4.28 1ywoA1 LYS 47 H 0.03 0.41 -0.35 -0.55 8.42 7.97 1ywoA1 LYS 47 HA 0.04 0.13 0.73 -0.75 4.32 4.46 1ywoA1 LYS 47 HB2 0.13 0.01 0.10 -0.04 1.87 2.06 1ywoA1 LYS 47 HB3 0.09 0.01 -0.02 -0.04 1.79 1.83 1ywoA1 LYS 47 HG2 0.06 0.01 -0.03 -0.04 1.46 1.46 1ywoA1 LYS 47 HG3 0.09 0.06 -0.00 -0.04 1.46 1.57 1ywoA1 LYS 47 HD2 0.16 -0.11 0.02 -0.04 1.69 1.72 1ywoA1 LYS 47 HD3 0.11 0.07 -0.03 -0.04 1.68 1.79 1ywoA1 LYS 47 HE2 0.08 -0.01 0.03 -0.04 2.99 3.05 1ywoA1 LYS 47 HE3 0.10 -0.02 0.05 -0.04 2.99 3.09 1ywoA1 LYS 48 H 0.03 0.25 0.11 -0.55 8.42 8.26 1ywoA1 LYS 48 HA 0.03 0.07 0.89 -0.75 4.32 4.56 1ywoA1 LYS 48 HB2 0.00 0.02 0.07 -0.04 1.87 1.92 1ywoA1 LYS 48 HB3 0.00 0.02 -0.07 -0.04 1.79 1.71 1ywoA1 LYS 48 HG2 0.01 0.04 -0.28 -0.04 1.46 1.18 1ywoA1 LYS 48 HG3 0.00 0.01 -0.07 -0.04 1.46 1.36 1ywoA1 LYS 48 HD2 0.00 0.00 -0.07 -0.04 1.69 1.59 1ywoA1 LYS 48 HD3 0.01 0.03 -0.17 -0.04 1.68 1.51 1ywoA1 LYS 48 HE2 -0.00 0.03 -0.10 -0.04 2.99 2.88 1ywoA1 LYS 48 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.85 1ywoA1 GLN 49 H 0.03 0.13 -0.20 -0.55 8.47 7.88 1ywoA1 GLN 49 HA -0.01 -0.01 0.22 -0.75 4.36 3.81 1ywoA1 GLN 49 HB2 -0.06 0.09 -0.15 -0.04 2.15 1.99 1ywoA1 GLN 49 HB3 -0.12 -0.01 0.12 -0.04 2.02 1.97 1ywoA1 GLN 49 HG2 -0.02 -0.09 -0.15 -0.04 2.40 2.10 1ywoA1 GLN 49 HG3 -0.04 -0.00 -0.07 -0.04 2.39 2.24 1ywoA1 GLN 49 HE21 0.02 0.68 0.09 -0.04 6.97 7.71 1ywoA1 GLN 49 HE22 0.01 -0.16 -0.07 -0.04 7.69 7.44 1ywoA1 LEU 50 H 0.07 0.30 -0.12 -0.55 8.37 8.08 1ywoA1 LEU 50 HA -0.16 0.23 0.91 -0.75 4.35 4.58 1ywoA1 LEU 50 HB2 0.16 -0.07 -0.24 -0.04 1.64 1.45 1ywoA1 LEU 50 HB3 0.15 0.06 -0.39 -0.04 1.64 1.42 1ywoA1 LEU 50 HG 0.04 -0.05 -0.34 -0.04 1.64 1.25 1ywoA1 LEU 50 HD13 0.09 -0.02 -0.15 -0.04 0.93 0.81 1ywoA1 LEU 50 HD23 -0.02 0.04 -0.07 -0.04 0.89 0.80 1ywoA1 TRP 51 H 0.22 0.66 0.38 -0.55 7.97 8.69 1ywoA1 TRP 51 HA 0.22 0.27 0.41 -0.75 4.62 4.76 1ywoA1 TRP 51 HB2 0.10 -0.04 0.06 -0.04 3.23 3.31 1ywoA1 TRP 51 HB3 0.34 -0.03 -0.05 -0.04 3.23 3.45 1ywoA1 TRP 51 HD1 -0.05 0.00 0.03 -0.04 7.22 7.16 1ywoA1 TRP 51 HE1 -0.05 -0.03 -0.01 -0.04 10.20 10.06 1ywoA1 TRP 51 HE3 0.17 0.06 -0.51 -0.04 7.59 7.27 1ywoA1 TRP 51 HZ2 -0.01 -0.02 -0.05 -0.04 7.44 7.32 1ywoA1 TRP 51 HZ3 0.14 0.13 -0.26 -0.04 7.13 7.09 1ywoA1 TRP 51 HH2 0.05 -0.01 -0.08 -0.04 7.19 7.11 1ywoA1 PHE 52 H 0.31 0.65 0.36 -0.55 8.34 9.11 1ywoA1 PHE 52 HA 0.03 0.10 0.35 -0.75 4.62 4.34 1ywoA1 PHE 52 HB2 0.15 0.03 0.00 -0.04 3.15 3.29 1ywoA1 PHE 52 HB3 0.34 0.02 -0.10 -0.04 3.06 3.28 1ywoA1 PHE 52 HD2 0.10 0.13 -0.35 -0.04 7.28 7.12 1ywoA1 PHE 52 HE2 0.13 0.02 -0.50 -0.04 7.38 6.98 1ywoA1 PHE 52 HZ 0.40 0.01 -0.30 -0.04 7.32 7.39 1ywoA1 PRO 53 HA -1.42 0.22 0.81 -0.51 4.44 3.54 1ywoA1 PRO 53 HB2 -0.61 -0.07 0.00 -0.04 2.28 1.56 1ywoA1 PRO 53 HB3 -1.62 0.08 0.10 -0.04 2.02 0.53 1ywoA1 PRO 53 HG2 -1.26 0.01 0.07 -0.04 2.03 0.81 1ywoA1 PRO 53 HG3 -1.41 0.08 0.05 -0.04 2.03 0.70 1ywoA1 PRO 53 HD2 -0.98 0.11 0.14 -0.04 3.68 2.91 1ywoA1 PRO 53 HD3 -1.52 0.14 0.09 -0.04 3.65 2.32 1ywoA1 SER 54 H -0.81 0.79 0.34 -0.55 8.46 8.23 1ywoA1 SER 54 HA -0.81 0.09 0.15 -0.75 4.49 3.16 1ywoA1 SER 54 HB2 -2.28 0.02 -0.01 -0.04 3.95 1.64 1ywoA1 SER 54 HB3 -2.40 -0.02 -0.13 -0.04 3.93 1.34 1ywoA1 ASN 55 H -0.36 0.10 -0.15 -0.55 8.53 7.57 1ywoA1 ASN 55 HA -0.15 0.18 0.59 -0.75 4.76 4.62 1ywoA1 ASN 55 HB2 -0.13 0.03 0.14 -0.04 2.88 2.88 1ywoA1 ASN 55 HB3 -0.16 -0.02 0.09 -0.04 2.79 2.67 1ywoA1 ASN 55 HD21 -0.10 0.01 -0.01 -0.04 7.03 6.89 1ywoA1 ASN 55 HD22 -0.11 0.01 0.01 -0.04 7.74 7.60 1ywoA1 TYR 56 H 0.07 0.41 -0.57 -0.55 8.29 7.65 1ywoA1 TYR 56 HA 0.10 0.14 0.75 -0.75 4.56 4.79 1ywoA1 TYR 56 HB2 0.04 0.24 0.05 -0.04 3.06 3.35 1ywoA1 TYR 56 HB3 0.29 -0.06 0.04 -0.04 2.98 3.21 1ywoA1 TYR 56 HD2 0.01 -0.04 -0.27 -0.04 7.15 6.82 1ywoA1 TYR 56 HE2 -0.05 0.13 -0.05 -0.04 6.85 6.84 1ywoA1 VAL 57 H 0.03 0.46 -0.19 -0.55 8.24 8.00 1ywoA1 VAL 57 HA 0.05 0.16 1.15 -0.75 4.13 4.73 1ywoA1 VAL 57 HB 0.04 0.02 -0.12 -0.04 2.12 2.03 1ywoA1 VAL 57 HG13 -0.08 -0.02 -0.40 -0.04 0.97 0.42 1ywoA1 VAL 57 HG23 0.26 0.01 -0.18 -0.04 0.95 1.00 1ywoA1 GLU 58 H 0.03 0.70 0.35 -0.55 8.60 9.13 1ywoA1 GLU 58 HA 0.08 0.16 0.70 -0.75 4.29 4.48 1ywoA1 GLU 58 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 1ywoA1 GLU 58 HB3 0.02 0.01 -0.04 -0.04 1.99 1.95 1ywoA1 GLU 58 HG2 -0.01 0.08 -0.03 -0.04 2.34 2.34 1ywoA1 GLU 58 HG3 0.01 -0.07 -0.32 -0.04 2.34 1.92 1ywoA1 GLU 59 H 0.07 0.17 0.05 -0.55 8.60 8.35 1ywoA1 GLU 59 HA 0.06 0.26 0.88 -0.75 4.29 4.73 1ywoA1 GLU 59 HB2 0.06 -0.02 0.09 -0.04 2.09 2.18 1ywoA1 GLU 59 HB3 0.05 0.11 0.10 -0.04 1.99 2.21 1ywoA1 GLU 59 HG2 0.18 0.05 -0.26 -0.04 2.34 2.27 1ywoA1 GLU 59 HG3 0.18 -0.05 -0.12 -0.04 2.34 2.31