============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 6 1.000 52.489 4.301 4.793 -99.200 -91.000 HIS 7 0.900 56.966 8.120 9.628 -99.200 -91.000 HIS 11 0.900 48.966 8.139 -3.180 -99.200 -91.000 HIS 21 0.900 74.686 20.196 -12.814 -99.200 -91.000 TYR 22 0.840 69.858 22.482 -3.384 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vc3A1 MET 1 HA 0.00 -0.10 0.23 -0.75 4.52 3.89 1vc3A1 MET 1 HB2 0.00 -0.03 0.04 -0.04 2.15 2.12 1vc3A1 MET 1 HB3 0.00 -0.03 -0.04 -0.04 2.03 1.92 1vc3A1 MET 1 HG2 0.01 0.24 -0.24 -0.04 2.63 2.59 1vc3A1 MET 1 HG3 0.00 -0.05 0.04 -0.04 2.56 2.51 1vc3A1 MET 1 HE3 0.01 -0.01 -0.14 -0.04 2.10 1.91 1vc3A1 LYS 2 H 0.00 0.11 0.13 -0.55 8.42 8.11 1vc3A1 LYS 2 HA 0.00 0.07 0.77 -0.75 4.32 4.41 1vc3A1 ARG 3 H 0.00 0.18 0.16 -0.55 8.46 8.25 1vc3A1 ARG 3 HA 0.01 0.19 0.97 -0.75 4.34 4.75 1vc3A1 ARG 3 HB2 0.01 -0.02 0.00 -0.04 1.90 1.85 1vc3A1 ARG 3 HB3 0.02 0.03 -0.11 -0.04 1.80 1.70 1vc3A1 ARG 3 HG2 0.01 0.03 -0.12 -0.04 1.67 1.55 1vc3A1 ARG 3 HG3 0.01 0.04 -0.29 -0.04 1.67 1.39 1vc3A1 ARG 3 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 1vc3A1 ARG 3 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.13 1vc3A1 VAL 4 H 0.02 0.21 0.13 -0.55 8.24 8.05 1vc3A1 VAL 4 HA 0.03 0.12 0.79 -0.75 4.13 4.32 1vc3A1 VAL 4 HB 0.03 -0.01 0.17 -0.04 2.12 2.26 1vc3A1 VAL 4 HG13 0.04 0.00 -0.11 -0.04 0.97 0.87 1vc3A1 VAL 4 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 1vc3A1 MET 5 H 0.05 0.24 0.14 -0.55 8.47 8.35 1vc3A1 MET 5 HA 0.08 0.17 0.98 -0.75 4.52 5.00 1vc3A1 MET 5 HB2 0.03 0.01 -0.14 -0.04 2.15 2.01 1vc3A1 MET 5 HB3 0.05 0.06 -0.02 -0.04 2.03 2.08 1vc3A1 MET 5 HG2 0.03 -0.07 -0.55 -0.04 2.63 1.99 1vc3A1 MET 5 HG3 0.01 0.03 -0.13 -0.04 2.56 2.43 1vc3A1 MET 5 HE3 0.03 0.00 -0.03 -0.04 2.10 2.06 1vc3A1 PHE 6 H 0.23 0.15 0.14 -0.55 8.34 8.31 1vc3A1 PHE 6 HA 0.01 0.03 0.60 -0.75 4.62 4.50 1vc3A1 PHE 6 HB2 -0.01 0.02 0.08 -0.04 3.15 3.21 1vc3A1 PHE 6 HB3 0.00 -0.00 0.17 -0.04 3.06 3.19 1vc3A1 PHE 6 HD2 -0.04 0.01 -0.03 -0.04 7.28 7.18 1vc3A1 PHE 6 HE2 -0.04 -0.02 -0.32 -0.04 7.38 6.95 1vc3A1 PHE 6 HZ -0.04 0.00 -0.16 -0.04 7.32 7.08 1vc3A1 HIS 7 H -0.08 0.09 0.26 -0.55 8.41 8.13 1vc3A1 HIS 7 HA -0.45 0.24 1.01 -0.75 4.63 4.68 1vc3A1 HIS 7 HB2 -0.13 -0.00 0.10 -0.04 3.26 3.19 1vc3A1 HIS 7 HB3 -0.09 0.06 -0.09 -0.04 3.20 3.03 1vc3A1 HIS 7 HD2 -0.00 0.04 0.07 -0.04 6.97 7.03 1vc3A1 HIS 7 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.61 1vc3A1 ALA 8 H -0.35 0.16 0.21 -0.55 8.40 7.87 1vc3A1 ALA 8 HA -0.14 0.06 0.51 -0.75 4.34 4.01 1vc3A1 ALA 8 HB3 -0.22 0.08 -0.04 -0.04 1.41 1.19 1vc3A1 LYS 9 H 0.07 0.34 0.18 -0.55 8.42 8.46 1vc3A1 LYS 9 HA 0.06 0.07 0.45 -0.75 4.32 4.15 1vc3A1 LYS 9 HB2 0.08 0.02 0.03 -0.04 1.87 1.95 1vc3A1 LYS 9 HB3 0.25 0.10 -0.19 -0.04 1.79 1.91 1vc3A1 LYS 9 HG2 0.33 -0.02 -0.16 -0.04 1.46 1.56 1vc3A1 LYS 9 HG3 0.12 -0.03 -0.39 -0.04 1.46 1.13 1vc3A1 LYS 9 HD2 0.04 0.01 -0.15 -0.04 1.69 1.55 1vc3A1 LYS 9 HD3 -0.30 0.01 -0.11 -0.04 1.68 1.24 1vc3A1 LYS 9 HE2 -0.09 0.02 -0.09 -0.04 2.99 2.79 1vc3A1 LYS 9 HE3 -0.16 -0.03 -0.11 -0.04 2.99 2.65 1vc3A1 ILE 10 H 0.04 0.25 0.12 -0.55 8.25 8.12 1vc3A1 ILE 10 HA 0.06 0.15 0.82 -0.75 4.18 4.45 1vc3A1 ILE 10 HB 0.01 -0.02 0.15 -0.04 1.89 1.99 1vc3A1 ILE 10 HG12 0.02 0.07 -0.04 -0.04 1.49 1.50 1vc3A1 ILE 10 HG13 0.02 -0.09 -0.20 -0.04 1.21 0.89 1vc3A1 ILE 10 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 1vc3A1 ILE 10 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 1vc3A1 HIS 11 H 0.13 0.23 0.05 -0.55 8.41 8.28 1vc3A1 HIS 11 HA -0.01 0.07 0.84 -0.75 4.63 4.77 1vc3A1 HIS 11 HB2 0.00 -0.01 -0.07 -0.04 3.26 3.15 1vc3A1 HIS 11 HB3 0.00 0.04 0.07 -0.04 3.20 3.27 1vc3A1 HIS 11 HD2 -0.01 0.02 -0.11 -0.04 6.97 6.83 1vc3A1 HIS 11 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.66 1vc3A1 ARG 12 H -0.34 0.14 0.18 -0.55 8.46 7.89 1vc3A1 ARG 12 HA -0.20 0.04 0.38 -0.75 4.34 3.80 1vc3A1 ARG 12 HB2 -0.12 0.16 -0.03 -0.04 1.90 1.86 1vc3A1 ARG 12 HB3 -0.11 0.01 0.19 -0.04 1.80 1.84 1vc3A1 ARG 12 HG2 -0.29 0.02 0.04 -0.04 1.67 1.40 1vc3A1 ARG 12 HG3 -1.04 -0.09 -0.09 -0.04 1.67 0.41 1vc3A1 ARG 12 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1vc3A1 ARG 12 HD3 -0.00 0.02 -0.05 -0.04 3.22 3.15 1vc3A1 ALA 13 H -0.07 0.04 -0.06 -0.55 8.40 7.77 1vc3A1 ALA 13 HA -0.03 0.11 0.60 -0.75 4.34 4.26 1vc3A1 ALA 13 HB3 -0.02 0.00 -0.07 -0.04 1.41 1.28 1vc3A1 THR 14 H -0.02 0.19 0.12 -0.55 8.28 8.03 1vc3A1 THR 14 HA -0.03 0.15 0.94 -0.75 4.39 4.70 1vc3A1 THR 14 HB -0.02 -0.03 0.07 -0.04 4.32 4.30 1vc3A1 THR 14 HG23 -0.02 0.03 -0.17 -0.04 1.22 1.02 1vc3A1 VAL 15 H -0.03 0.16 0.11 -0.55 8.24 7.94 1vc3A1 VAL 15 HA -0.02 0.01 0.56 -0.75 4.13 3.93 1vc3A1 VAL 15 HB -0.02 0.01 0.12 -0.04 2.12 2.18 1vc3A1 VAL 15 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 1vc3A1 VAL 15 HG23 -0.03 0.01 0.02 -0.04 0.95 0.91 1vc3A1 THR 16 H -0.02 0.10 0.25 -0.55 8.28 8.06 1vc3A1 THR 16 HA -0.01 0.23 0.87 -0.75 4.39 4.72 1vc3A1 THR 16 HB -0.01 -0.00 0.09 -0.04 4.32 4.35 1vc3A1 THR 16 HG23 -0.01 0.04 -0.02 -0.04 1.22 1.19 1vc3A1 GLN 17 H -0.02 0.18 0.13 -0.55 8.47 8.21 1vc3A1 GLN 17 HA -0.01 0.13 0.52 -0.75 4.36 4.24 1vc3A1 GLN 17 HB2 -0.01 -0.00 0.08 -0.04 2.15 2.18 1vc3A1 GLN 17 HB3 -0.01 0.15 -0.19 -0.04 2.02 1.93 1vc3A1 GLN 17 HG2 -0.03 -0.11 -0.09 -0.04 2.40 2.14 1vc3A1 GLN 17 HG3 -0.04 -0.01 -0.33 -0.04 2.39 1.97 1vc3A1 GLN 17 HE21 -0.01 0.02 -0.06 -0.04 6.97 6.88 1vc3A1 GLN 17 HE22 -0.05 -0.02 -0.10 -0.04 7.69 7.48 1vc3A1 ALA 18 H -0.01 0.35 0.19 -0.55 8.40 8.38 1vc3A1 ALA 18 HA -0.04 0.04 0.62 -0.75 4.34 4.21 1vc3A1 ALA 18 HB3 -0.02 0.04 -0.09 -0.04 1.41 1.29 1vc3A1 ASP 19 H -0.04 0.25 -0.03 -0.55 8.40 8.03 1vc3A1 ASP 19 HA 0.03 0.11 0.73 -0.75 4.63 4.75 1vc3A1 ASP 19 HB2 0.04 0.09 -0.21 -0.04 2.71 2.59 1vc3A1 ASP 19 HB3 0.03 0.02 0.10 -0.04 2.70 2.81 1vc3A1 LEU 20 H -0.02 0.21 0.05 -0.55 8.37 8.06 1vc3A1 LEU 20 HA -0.10 0.09 0.46 -0.75 4.35 4.05 1vc3A1 LEU 20 HB2 -0.11 0.00 0.11 -0.04 1.64 1.60 1vc3A1 LEU 20 HB3 -0.19 -0.02 0.10 -0.04 1.64 1.49 1vc3A1 LEU 20 HG -0.85 0.04 -0.20 -0.04 1.64 0.59 1vc3A1 LEU 20 HD13 -0.14 0.01 0.08 -0.04 0.93 0.83 1vc3A1 LEU 20 HD23 -0.09 0.00 -0.01 -0.04 0.89 0.75 1vc3A1 HIS 21 H 0.06 0.03 -0.27 -0.55 8.41 7.68 1vc3A1 HIS 21 HA 0.05 0.30 0.89 -0.75 4.63 5.11 1vc3A1 HIS 21 HB2 0.03 -0.04 0.05 -0.04 3.26 3.27 1vc3A1 HIS 21 HB3 0.02 0.04 0.15 -0.04 3.20 3.37 1vc3A1 HIS 21 HD2 0.02 -0.03 -0.03 -0.04 6.97 6.89 1vc3A1 HIS 21 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 1vc3A1 TYR 22 H 0.16 0.33 -0.50 -0.55 8.29 7.73 1vc3A1 TYR 22 HA 0.03 -0.03 0.36 -0.75 4.56 4.16 1vc3A1 TYR 22 HB2 0.00 0.04 0.09 -0.04 3.06 3.16 1vc3A1 TYR 22 HB3 -0.01 0.03 0.02 -0.04 2.98 2.99 1vc3A1 TYR 22 HD2 0.00 -0.03 -0.12 -0.04 7.15 6.96 1vc3A1 TYR 22 HE2 0.00 0.04 -0.08 -0.04 6.85 6.77 1vc3A1 VAL 23 H -0.52 0.19 0.11 -0.55 8.24 7.46 1vc3A1 VAL 23 HA -0.15 0.15 0.94 -0.75 4.13 4.31 1vc3A1 VAL 23 HB -0.17 -0.03 0.17 -0.04 2.12 2.06 1vc3A1 VAL 23 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.71 1vc3A1 VAL 23 HG23 -0.04 0.05 -0.09 -0.04 0.95 0.83 1vc3A1 GLY 24 H -0.15 0.16 -0.03 -0.55 8.43 7.86 1vc3A1 GLY 24 HA2 -0.14 0.11 0.20 -0.51 4.01 3.67 1vc3A1 GLY 24 HA3 -0.29 0.10 0.23 -0.51 4.01 3.55