============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 11 0.900 59.986 43.441 -1.447 -99.200 -91.000 HIS 17 0.900 57.920 61.319 13.098 -99.200 -91.000 HIS 21 0.900 60.160 62.250 23.774 -99.200 -91.000 TYR 22 0.840 52.798 56.443 19.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pyuC1 MET 1 HA 0.00 -0.09 0.22 -0.75 4.52 3.89 1pyuC1 MET 1 HB2 0.00 -0.01 0.02 -0.04 2.15 2.12 1pyuC1 MET 1 HB3 0.00 -0.02 0.03 -0.04 2.03 2.01 1pyuC1 MET 1 HG2 0.00 -0.03 -0.18 -0.04 2.63 2.38 1pyuC1 MET 1 HG3 0.00 0.05 -0.31 -0.04 2.56 2.26 1pyuC1 MET 1 HE3 0.00 -0.01 -0.06 -0.04 2.10 1.99 1pyuC1 ILE 2 H 0.00 0.11 0.09 -0.55 8.25 7.90 1pyuC1 ILE 2 HA 0.00 0.12 0.72 -0.75 4.18 4.28 1pyuC1 ILE 2 HB 0.00 -0.04 0.12 -0.04 1.89 1.93 1pyuC1 ILE 2 HG12 0.00 -0.03 -0.06 -0.04 1.49 1.36 1pyuC1 ILE 2 HG13 0.00 -0.01 -0.01 -0.04 1.21 1.14 1pyuC1 ILE 2 HG23 0.00 -0.00 -0.13 -0.04 0.93 0.76 1pyuC1 ILE 2 HD13 0.00 0.04 -0.11 -0.04 0.88 0.77 1pyuC1 ARG 3 H 0.00 0.17 0.19 -0.55 8.46 8.27 1pyuC1 ARG 3 HA 0.00 0.12 0.71 -0.75 4.34 4.42 1pyuC1 ARG 3 HB2 0.00 -0.02 0.02 -0.04 1.90 1.86 1pyuC1 ARG 3 HB3 0.00 0.03 -0.09 -0.04 1.80 1.70 1pyuC1 ARG 3 HG2 0.00 0.04 -0.19 -0.04 1.67 1.48 1pyuC1 ARG 3 HG3 0.00 0.01 -0.04 -0.04 1.67 1.60 1pyuC1 ARG 3 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.14 1pyuC1 ARG 3 HD3 0.00 0.01 -0.07 -0.04 3.22 3.12 1pyuC1 THR 4 H 0.00 0.19 0.14 -0.55 8.28 8.06 1pyuC1 THR 4 HA 0.00 0.13 0.83 -0.75 4.39 4.60 1pyuC1 THR 4 HB 0.00 -0.02 0.15 -0.04 4.32 4.41 1pyuC1 THR 4 HG23 0.00 0.00 -0.08 -0.04 1.22 1.10 1pyuC1 MET 5 H 0.00 0.24 0.11 -0.55 8.47 8.27 1pyuC1 MET 5 HA 0.00 0.14 0.82 -0.75 4.52 4.73 1pyuC1 MET 5 HB2 0.00 0.01 -0.07 -0.04 2.15 2.05 1pyuC1 MET 5 HB3 0.00 0.08 -0.05 -0.04 2.03 2.02 1pyuC1 MET 5 HG2 0.00 -0.03 -0.44 -0.04 2.63 2.12 1pyuC1 MET 5 HG3 0.00 0.03 -0.11 -0.04 2.56 2.44 1pyuC1 MET 5 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 1pyuC1 LEU 6 H 0.00 0.13 0.10 -0.55 8.37 8.06 1pyuC1 LEU 6 HA 0.00 0.01 0.54 -0.75 4.35 4.15 1pyuC1 LEU 6 HB2 0.01 0.01 0.10 -0.04 1.64 1.72 1pyuC1 LEU 6 HB3 0.00 0.02 0.10 -0.04 1.64 1.72 1pyuC1 LEU 6 HG 0.01 -0.02 -0.37 -0.04 1.64 1.22 1pyuC1 LEU 6 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1pyuC1 LEU 6 HD23 0.01 0.00 -0.12 -0.04 0.89 0.74 1pyuC1 GLN 7 H 0.00 0.10 0.26 -0.55 8.47 8.28 1pyuC1 GLN 7 HA 0.00 0.14 0.68 -0.75 4.36 4.43 1pyuC1 GLN 7 HB2 0.00 0.04 0.14 -0.04 2.15 2.29 1pyuC1 GLN 7 HB3 0.00 -0.03 0.14 -0.04 2.02 2.09 1pyuC1 GLN 7 HG2 0.00 0.01 0.06 -0.04 2.40 2.43 1pyuC1 GLN 7 HG3 0.00 -0.01 0.01 -0.04 2.39 2.35 1pyuC1 GLN 7 HE21 0.00 -0.03 -0.08 -0.04 6.97 6.83 1pyuC1 GLN 7 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1pyuC1 GLY 8 H 0.01 0.18 0.16 -0.55 8.43 8.23 1pyuC1 GLY 8 HA2 0.01 0.10 0.40 -0.51 4.01 4.01 1pyuC1 GLY 8 HA3 0.01 0.07 0.29 -0.51 4.01 3.87 1pyuC1 LYS 9 H 0.02 0.32 0.17 -0.55 8.42 8.37 1pyuC1 LYS 9 HA 0.02 0.11 0.54 -0.75 4.32 4.23 1pyuC1 LYS 9 HB2 0.04 0.04 0.01 -0.04 1.87 1.92 1pyuC1 LYS 9 HB3 0.03 0.08 -0.19 -0.04 1.79 1.66 1pyuC1 LYS 9 HG2 0.03 -0.03 -0.16 -0.04 1.46 1.26 1pyuC1 LYS 9 HG3 0.06 -0.02 -0.31 -0.04 1.46 1.15 1pyuC1 LYS 9 HD2 0.15 0.02 -0.20 -0.04 1.69 1.62 1pyuC1 LYS 9 HD3 0.07 0.01 -0.10 -0.04 1.68 1.61 1pyuC1 LYS 9 HE2 0.01 0.01 -0.09 -0.04 2.99 2.88 1pyuC1 LYS 9 HE3 0.03 -0.02 -0.11 -0.04 2.99 2.85 1pyuC1 LEU 10 H 0.02 0.20 0.13 -0.55 8.37 8.18 1pyuC1 LEU 10 HA 0.04 0.15 0.77 -0.75 4.35 4.55 1pyuC1 LEU 10 HB2 0.00 -0.02 0.14 -0.04 1.64 1.72 1pyuC1 LEU 10 HB3 0.01 0.04 -0.01 -0.04 1.64 1.64 1pyuC1 LEU 10 HG 0.01 -0.06 -0.07 -0.04 1.64 1.48 1pyuC1 LEU 10 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 1pyuC1 LEU 10 HD23 0.01 0.04 -0.07 -0.04 0.89 0.83 1pyuC1 HIS 11 H 0.11 0.24 0.03 -0.55 8.41 8.24 1pyuC1 HIS 11 HA -0.00 0.11 0.70 -0.75 4.63 4.69 1pyuC1 HIS 11 HB2 -0.00 0.00 -0.05 -0.04 3.26 3.17 1pyuC1 HIS 11 HB3 -0.00 0.03 0.13 -0.04 3.20 3.31 1pyuC1 HIS 11 HD2 -0.00 0.02 -0.12 -0.04 6.97 6.82 1pyuC1 HIS 11 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.68 1pyuC1 ARG 12 H -0.27 0.17 0.17 -0.55 8.46 7.98 1pyuC1 ARG 12 HA -0.16 0.05 0.35 -0.75 4.34 3.82 1pyuC1 ARG 12 HB2 -0.13 0.15 -0.12 -0.04 1.90 1.77 1pyuC1 ARG 12 HB3 -0.09 0.01 0.15 -0.04 1.80 1.82 1pyuC1 ARG 12 HG2 -0.23 0.02 0.03 -0.04 1.67 1.46 1pyuC1 ARG 12 HG3 -0.83 -0.07 -0.09 -0.04 1.67 0.64 1pyuC1 ARG 12 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 1pyuC1 ARG 12 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 1pyuC1 VAL 13 H -0.06 0.05 -0.09 -0.55 8.24 7.60 1pyuC1 VAL 13 HA -0.02 0.21 0.83 -0.75 4.13 4.40 1pyuC1 VAL 13 HB -0.01 0.06 0.01 -0.04 2.12 2.13 1pyuC1 VAL 13 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.78 1pyuC1 VAL 13 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.77 1pyuC1 LYS 14 H -0.01 0.17 0.10 -0.55 8.42 8.12 1pyuC1 LYS 14 HA -0.02 0.13 0.80 -0.75 4.32 4.48 1pyuC1 VAL 15 H -0.01 0.15 0.11 -0.55 8.24 7.94 1pyuC1 VAL 15 HA -0.00 0.03 0.57 -0.75 4.13 3.97 1pyuC1 VAL 15 HB -0.01 0.00 0.12 -0.04 2.12 2.19 1pyuC1 VAL 15 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.80 1pyuC1 VAL 15 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 1pyuC1 THR 16 H 0.02 0.11 0.23 -0.55 8.28 8.09 1pyuC1 THR 16 HA 0.02 0.20 0.78 -0.75 4.39 4.64 1pyuC1 THR 16 HB 0.03 -0.00 0.09 -0.04 4.32 4.40 1pyuC1 THR 16 HG23 0.01 0.05 -0.03 -0.04 1.22 1.21 1pyuC1 HIS 17 H 0.07 0.15 0.09 -0.55 8.41 8.17 1pyuC1 HIS 17 HA -0.00 0.14 0.63 -0.75 4.63 4.64 1pyuC1 HIS 17 HB2 -0.00 0.07 -0.28 -0.04 3.26 3.01 1pyuC1 HIS 17 HB3 -0.01 -0.03 -0.04 -0.04 3.20 3.07 1pyuC1 HIS 17 HD2 0.01 0.06 0.03 -0.04 6.97 7.03 1pyuC1 HIS 17 HE1 0.05 0.03 -0.06 -0.04 7.75 7.72 1pyuC1 ALA 18 H -0.55 0.26 -0.00 -0.55 8.40 7.56 1pyuC1 ALA 18 HA -0.05 0.11 0.63 -0.75 4.34 4.28 1pyuC1 ALA 18 HB3 -0.07 0.02 -0.05 -0.04 1.41 1.27 1pyuC1 ASP 19 H 0.00 0.28 0.02 -0.55 8.40 8.16 1pyuC1 LEU 20 H -0.05 0.17 0.07 -0.55 8.37 8.01 1pyuC1 LEU 20 HA -0.02 0.08 0.45 -0.75 4.35 4.11 1pyuC1 LEU 20 HB2 -0.17 -0.04 0.12 -0.04 1.64 1.51 1pyuC1 LEU 20 HB3 -0.17 0.03 -0.05 -0.04 1.64 1.41 1pyuC1 LEU 20 HG -0.06 -0.02 0.04 -0.04 1.64 1.56 1pyuC1 LEU 20 HD13 -0.08 0.01 0.01 -0.04 0.93 0.83 1pyuC1 LEU 20 HD23 -0.04 0.01 0.04 -0.04 0.89 0.86 1pyuC1 HIS 21 H 0.01 0.00 -0.27 -0.55 8.41 7.60 1pyuC1 HIS 21 HA 0.05 0.09 0.55 -0.75 4.63 4.57 1pyuC1 HIS 21 HB2 0.06 -0.05 0.11 -0.04 3.26 3.35 1pyuC1 HIS 21 HB3 0.05 0.02 -0.03 -0.04 3.20 3.20 1pyuC1 HIS 21 HD2 0.02 -0.00 0.01 -0.04 6.97 6.96 1pyuC1 HIS 21 HE1 0.01 0.02 -0.03 -0.04 7.75 7.70 1pyuC1 TYR 22 H 0.19 0.39 0.21 -0.55 8.29 8.53 1pyuC1 TYR 22 HA 0.07 0.04 0.17 -0.75 4.56 4.08 1pyuC1 TYR 22 HB2 0.06 0.13 0.01 -0.04 3.06 3.21 1pyuC1 TYR 22 HB3 0.04 0.01 0.06 -0.04 2.98 3.05 1pyuC1 TYR 22 HD2 0.03 0.05 -0.05 -0.04 7.15 7.14 1pyuC1 TYR 22 HE2 0.01 -0.00 -0.06 -0.04 6.85 6.76 1pyuC1 GLU 23 H -0.49 0.20 -0.03 -0.55 8.60 7.73 1pyuC1 GLU 23 HA -0.17 0.19 0.81 -0.75 4.29 4.36 1pyuC1 GLU 23 HB2 -0.16 -0.03 0.12 -0.04 2.09 1.99 1pyuC1 GLU 23 HB3 -0.13 0.01 0.08 -0.04 1.99 1.91 1pyuC1 GLU 23 HG2 -0.04 0.16 0.00 -0.04 2.34 2.43 1pyuC1 GLU 23 HG3 -0.04 -0.04 -0.10 -0.04 2.34 2.12 1pyuC1 GLY 24 H -0.22 0.38 -0.12 -0.55 8.43 7.93 1pyuC1 GLY 24 HA2 -0.12 0.13 0.20 -0.51 4.01 3.71 1pyuC1 GLY 24 HA3 -0.23 0.09 0.21 -0.51 4.01 3.57