============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 1 1.000 6.815 5.172 -2.449 -99.200 -91.000 PHE 11 1.000 21.543 0.427 -3.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fbsN5 PHE 1 HA 0.01 0.00 0.22 -0.75 4.62 4.10 2fbsN5 PHE 1 HB2 0.01 0.05 0.07 -0.04 3.15 3.23 2fbsN5 PHE 1 HB3 0.00 -0.01 0.04 -0.04 3.06 3.06 2fbsN5 PHE 1 HD2 0.01 -0.00 -0.05 -0.04 7.28 7.20 2fbsN5 PHE 1 HE2 0.01 0.03 -0.03 -0.04 7.38 7.35 2fbsN5 PHE 1 HZ 0.01 0.04 -0.02 -0.04 7.32 7.31 2fbsN5 LYS 2 H 0.07 0.30 0.13 -0.55 8.42 8.37 2fbsN5 LYS 2 HA -0.22 0.12 0.51 -0.75 4.32 3.98 2fbsN5 LYS 2 HB2 0.01 0.01 0.11 -0.04 1.87 1.95 2fbsN5 LYS 2 HB3 -0.02 0.04 0.06 -0.04 1.79 1.82 2fbsN5 LYS 2 HG2 0.05 0.03 0.02 -0.04 1.46 1.52 2fbsN5 LYS 2 HG3 0.13 -0.01 0.06 -0.04 1.46 1.59 2fbsN5 LYS 2 HD2 0.07 0.02 0.02 -0.04 1.69 1.75 2fbsN5 LYS 2 HD3 0.04 0.00 0.03 -0.04 1.68 1.72 2fbsN5 LYS 2 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 2fbsN5 LYS 2 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 2fbsN5 ARG 3 H -0.03 0.18 -0.10 -0.55 8.46 7.96 2fbsN5 ARG 3 HA -0.04 0.14 0.49 -0.75 4.34 4.18 2fbsN5 ARG 3 HB2 -0.01 -0.00 0.08 -0.04 1.90 1.93 2fbsN5 ARG 3 HB3 -0.01 0.05 0.02 -0.04 1.80 1.82 2fbsN5 ARG 3 HG2 -0.01 0.03 0.01 -0.04 1.67 1.65 2fbsN5 ARG 3 HG3 0.00 -0.01 0.08 -0.04 1.67 1.70 2fbsN5 ARG 3 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 2fbsN5 ARG 3 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 2fbsN5 ILE 4 H -0.07 0.15 -0.16 -0.55 8.25 7.62 2fbsN5 ILE 4 HA -0.04 0.10 0.47 -0.75 4.18 3.96 2fbsN5 ILE 4 HB -0.02 0.03 0.07 -0.04 1.89 1.93 2fbsN5 ILE 4 HG12 -0.21 0.10 0.07 -0.04 1.49 1.41 2fbsN5 ILE 4 HG13 -0.12 0.01 -0.30 -0.04 1.21 0.77 2fbsN5 ILE 4 HG23 0.01 0.01 0.03 -0.04 0.93 0.94 2fbsN5 ILE 4 HD13 0.12 0.01 0.02 -0.04 0.88 0.98 2fbsN5 VAL 5 H -0.28 0.33 -0.38 -0.55 8.24 7.36 2fbsN5 VAL 5 HA -0.19 0.04 0.46 -0.75 4.13 3.68 2fbsN5 VAL 5 HB -0.43 0.04 0.16 -0.04 2.12 1.85 2fbsN5 VAL 5 HG13 -0.19 -0.01 -0.04 -0.04 0.97 0.69 2fbsN5 VAL 5 HG23 -1.29 -0.06 0.03 -0.04 0.95 -0.41 2fbsN5 GLN 6 H -0.11 0.24 -0.53 -0.55 8.47 7.52 2fbsN5 GLN 6 HA -0.05 0.05 0.45 -0.75 4.36 4.06 2fbsN5 GLN 6 HB2 -0.05 0.25 0.25 -0.04 2.15 2.55 2fbsN5 GLN 6 HB3 -0.03 0.04 0.10 -0.04 2.02 2.08 2fbsN5 GLN 6 HG2 -0.02 -0.02 0.01 -0.04 2.40 2.33 2fbsN5 GLN 6 HG3 -0.02 -0.03 0.01 -0.04 2.39 2.31 2fbsN5 GLN 6 HE21 -0.03 -0.02 0.06 -0.04 6.97 6.95 2fbsN5 GLN 6 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.61 2fbsN5 ARG 7 H -0.04 0.33 -0.15 -0.55 8.46 8.05 2fbsN5 ARG 7 HA 0.00 0.08 0.44 -0.75 4.34 4.12 2fbsN5 ARG 7 HB2 -0.01 0.06 0.09 -0.04 1.90 2.00 2fbsN5 ARG 7 HB3 0.00 -0.00 0.05 -0.04 1.80 1.80 2fbsN5 ARG 7 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 2fbsN5 ARG 7 HG3 -0.02 0.26 0.17 -0.04 1.67 2.03 2fbsN5 ARG 7 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2fbsN5 ARG 7 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.17 2fbsN5 ILE 8 H -0.01 0.41 -0.20 -0.55 8.25 7.91 2fbsN5 ILE 8 HA 0.15 0.05 0.43 -0.75 4.18 4.06 2fbsN5 ILE 8 HB 0.01 0.19 0.17 -0.04 1.89 2.22 2fbsN5 ILE 8 HG12 0.09 0.00 0.00 -0.04 1.49 1.55 2fbsN5 ILE 8 HG13 0.25 -0.05 0.07 -0.04 1.21 1.44 2fbsN5 ILE 8 HG23 -0.01 0.03 -0.05 -0.04 0.93 0.86 2fbsN5 ILE 8 HD13 0.08 0.00 0.01 -0.04 0.88 0.93 2fbsN5 LYS 9 H -0.01 0.51 -0.23 -0.55 8.42 8.14 2fbsN5 LYS 9 HA -0.03 -0.02 0.36 -0.75 4.32 3.88 2fbsN5 LYS 9 HB2 -0.02 0.20 0.16 -0.04 1.87 2.17 2fbsN5 LYS 9 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.70 2fbsN5 LYS 9 HG2 -0.04 -0.01 0.11 -0.04 1.46 1.48 2fbsN5 LYS 9 HG3 -0.04 -0.01 0.04 -0.04 1.46 1.41 2fbsN5 LYS 9 HD2 -0.03 0.00 0.02 -0.04 1.69 1.65 2fbsN5 LYS 9 HD3 -0.04 -0.04 0.05 -0.04 1.68 1.61 2fbsN5 LYS 9 HE2 -0.02 -0.00 0.00 -0.04 2.99 2.92 2fbsN5 LYS 9 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 2fbsN5 ASP 10 H 0.02 0.30 -0.61 -0.55 8.40 7.57 2fbsN5 ASP 10 HA 0.01 0.00 0.44 -0.75 4.63 4.33 2fbsN5 ASP 10 HB2 0.02 0.01 0.12 -0.04 2.71 2.82 2fbsN5 ASP 10 HB3 0.05 0.17 0.08 -0.04 2.70 2.96 2fbsN5 PHE 11 H 0.15 0.36 -0.30 -0.55 8.34 8.00 2fbsN5 PHE 11 HA -0.01 0.05 0.52 -0.75 4.62 4.42 2fbsN5 PHE 11 HB2 -0.01 -0.05 0.10 -0.04 3.15 3.14 2fbsN5 PHE 11 HB3 -0.01 0.14 0.30 -0.04 3.06 3.45 2fbsN5 PHE 11 HD2 -0.01 -0.01 0.04 -0.04 7.28 7.27 2fbsN5 PHE 11 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.28 2fbsN5 PHE 11 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.22 2fbsN5 LEU 12 H -0.20 0.42 0.03 -0.55 8.37 8.07 2fbsN5 LEU 12 HA -0.63 0.06 0.48 -0.75 4.35 3.51 2fbsN5 LEU 12 HB2 -0.18 0.01 0.05 -0.04 1.64 1.49 2fbsN5 LEU 12 HB3 -0.24 -0.03 0.03 -0.04 1.64 1.36 2fbsN5 LEU 12 HG -0.21 -0.04 -0.01 -0.04 1.64 1.34 2fbsN5 LEU 12 HD13 -1.14 -0.01 -0.07 -0.04 0.93 -0.33 2fbsN5 LEU 12 HD23 -0.13 -0.04 -0.03 -0.04 0.89 0.65 2fbsN5 ARG 13 H -0.08 0.50 -0.23 -0.55 8.46 8.09 2fbsN5 ARG 13 HA -0.06 0.16 0.70 -0.75 4.34 4.39 2fbsN5 ARG 13 HB2 -0.05 -0.09 -0.05 -0.04 1.90 1.67 2fbsN5 ARG 13 HB3 -0.03 0.04 0.06 -0.04 1.80 1.83 2fbsN5 ARG 13 HG2 -0.02 -0.01 0.04 -0.04 1.67 1.63 2fbsN5 ARG 13 HG3 -0.04 0.01 0.02 -0.04 1.67 1.63 2fbsN5 ARG 13 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.13 2fbsN5 ARG 13 HD3 -0.02 -0.03 -0.00 -0.04 3.22 3.13