============================================================================= 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 8.704 4.025 -5.675 -99.200 -91.000 PHE 11 1.000 20.436 -6.226 0.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fbsN18 PHE 1 HA 0.01 -0.01 0.23 -0.75 4.62 4.09 2fbsN18 PHE 1 HB2 0.00 0.05 0.06 -0.04 3.15 3.23 2fbsN18 PHE 1 HB3 0.00 0.02 0.07 -0.04 3.06 3.11 2fbsN18 PHE 1 HD2 0.01 -0.03 -0.06 -0.04 7.28 7.15 2fbsN18 PHE 1 HE2 0.01 0.03 -0.05 -0.04 7.38 7.33 2fbsN18 PHE 1 HZ 0.01 0.05 -0.04 -0.04 7.32 7.29 2fbsN18 LYS 2 H 0.19 0.32 0.12 -0.55 8.42 8.49 2fbsN18 LYS 2 HA -0.42 0.09 0.44 -0.75 4.32 3.67 2fbsN18 LYS 2 HB2 0.08 0.03 0.14 -0.04 1.87 2.07 2fbsN18 LYS 2 HB3 -0.00 0.03 -0.01 -0.04 1.79 1.77 2fbsN18 LYS 2 HG2 0.11 0.01 0.05 -0.04 1.46 1.59 2fbsN18 LYS 2 HG3 0.36 0.00 0.04 -0.04 1.46 1.83 2fbsN18 LYS 2 HD2 0.06 0.01 0.01 -0.04 1.69 1.72 2fbsN18 LYS 2 HD3 0.10 0.02 0.01 -0.04 1.68 1.77 2fbsN18 LYS 2 HE2 0.07 0.02 0.01 -0.04 2.99 3.04 2fbsN18 LYS 2 HE3 0.13 0.00 0.02 -0.04 2.99 3.11 2fbsN18 ARG 3 H -0.05 0.18 -0.20 -0.55 8.46 7.84 2fbsN18 ARG 3 HA -0.05 0.12 0.43 -0.75 4.34 4.09 2fbsN18 ARG 3 HB2 -0.03 -0.01 0.07 -0.04 1.90 1.89 2fbsN18 ARG 3 HB3 -0.02 0.05 -0.00 -0.04 1.80 1.78 2fbsN18 ARG 3 HG2 -0.01 0.04 0.02 -0.04 1.67 1.68 2fbsN18 ARG 3 HG3 -0.00 -0.06 0.05 -0.04 1.67 1.62 2fbsN18 ARG 3 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 2fbsN18 ARG 3 HD3 -0.00 0.02 0.01 -0.04 3.22 3.20 2fbsN18 ILE 4 H -0.11 0.15 -0.18 -0.55 8.25 7.55 2fbsN18 ILE 4 HA -0.06 0.09 0.46 -0.75 4.18 3.91 2fbsN18 ILE 4 HB -0.06 0.02 0.02 -0.04 1.89 1.83 2fbsN18 ILE 4 HG12 -0.13 -0.09 0.11 -0.04 1.49 1.33 2fbsN18 ILE 4 HG13 -0.27 0.08 0.08 -0.04 1.21 1.06 2fbsN18 ILE 4 HG23 -0.03 0.01 0.03 -0.04 0.93 0.90 2fbsN18 ILE 4 HD13 0.02 0.00 0.04 -0.04 0.88 0.90 2fbsN18 VAL 5 H -0.36 0.47 -0.18 -0.55 8.24 7.61 2fbsN18 VAL 5 HA -0.18 0.01 0.38 -0.75 4.13 3.59 2fbsN18 VAL 5 HB -0.49 0.07 0.12 -0.04 2.12 1.78 2fbsN18 VAL 5 HG13 -0.13 -0.01 -0.03 -0.04 0.97 0.75 2fbsN18 VAL 5 HG23 -1.27 -0.02 -0.00 -0.04 0.95 -0.39 2fbsN18 GLN 6 H -0.13 0.30 -0.63 -0.55 8.47 7.46 2fbsN18 GLN 6 HA -0.05 0.02 0.43 -0.75 4.36 4.00 2fbsN18 GLN 6 HB2 -0.06 0.17 0.20 -0.04 2.15 2.42 2fbsN18 GLN 6 HB3 -0.04 0.08 0.11 -0.04 2.02 2.12 2fbsN18 GLN 6 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.36 2fbsN18 GLN 6 HG3 -0.02 -0.02 0.00 -0.04 2.39 2.31 2fbsN18 GLN 6 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 2fbsN18 GLN 6 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.61 2fbsN18 ARG 7 H -0.05 0.37 -0.12 -0.55 8.46 8.11 2fbsN18 ARG 7 HA 0.01 0.04 0.37 -0.75 4.34 4.01 2fbsN18 ARG 7 HB2 -0.02 0.08 0.12 -0.04 1.90 2.04 2fbsN18 ARG 7 HB3 -0.01 -0.02 0.06 -0.04 1.80 1.79 2fbsN18 ARG 7 HG2 -0.04 0.18 0.25 -0.04 1.67 2.02 2fbsN18 ARG 7 HG3 -0.02 -0.05 0.06 -0.04 1.67 1.61 2fbsN18 ARG 7 HD2 -0.02 -0.06 -0.03 -0.04 3.22 3.08 2fbsN18 ARG 7 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 2fbsN18 ILE 8 H -0.01 0.37 -0.27 -0.55 8.25 7.79 2fbsN18 ILE 8 HA 0.15 0.05 0.44 -0.75 4.18 4.06 2fbsN18 ILE 8 HB -0.00 0.15 0.17 -0.04 1.89 2.16 2fbsN18 ILE 8 HG12 0.03 -0.01 0.01 -0.04 1.49 1.48 2fbsN18 ILE 8 HG13 0.06 -0.01 0.03 -0.04 1.21 1.24 2fbsN18 ILE 8 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.86 2fbsN18 ILE 8 HD13 -0.02 -0.04 -0.02 -0.04 0.88 0.75 2fbsN18 LYS 9 H -0.00 0.53 -0.06 -0.55 8.42 8.33 2fbsN18 LYS 9 HA -0.02 -0.01 0.41 -0.75 4.32 3.94 2fbsN18 LYS 9 HB2 -0.02 0.14 0.21 -0.04 1.87 2.16 2fbsN18 LYS 9 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 2fbsN18 LYS 9 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.43 2fbsN18 LYS 9 HG3 -0.02 -0.00 0.07 -0.04 1.46 1.47 2fbsN18 LYS 9 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.62 2fbsN18 LYS 9 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2fbsN18 LYS 9 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 2fbsN18 LYS 9 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2fbsN18 ASP 10 H 0.03 0.46 -0.47 -0.55 8.40 7.88 2fbsN18 ASP 10 HA 0.01 0.01 0.45 -0.75 4.63 4.35 2fbsN18 ASP 10 HB2 0.01 0.04 0.07 -0.04 2.71 2.79 2fbsN18 ASP 10 HB3 0.04 0.13 0.07 -0.04 2.70 2.91 2fbsN18 PHE 11 H 0.16 0.33 -0.34 -0.55 8.34 7.94 2fbsN18 PHE 11 HA -0.01 0.03 0.48 -0.75 4.62 4.37 2fbsN18 PHE 11 HB2 -0.01 -0.05 0.12 -0.04 3.15 3.16 2fbsN18 PHE 11 HB3 -0.01 0.20 0.31 -0.04 3.06 3.52 2fbsN18 PHE 11 HD2 -0.01 -0.00 0.05 -0.04 7.28 7.28 2fbsN18 PHE 11 HE2 -0.00 -0.03 -0.03 -0.04 7.38 7.28 2fbsN18 PHE 11 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.22 2fbsN18 LEU 12 H -0.19 0.37 -0.00 -0.55 8.37 8.00 2fbsN18 LEU 12 HA -0.61 0.06 0.51 -0.75 4.35 3.55 2fbsN18 LEU 12 HB2 -0.17 0.02 0.07 -0.04 1.64 1.52 2fbsN18 LEU 12 HB3 -0.24 -0.03 0.03 -0.04 1.64 1.36 2fbsN18 LEU 12 HG -0.21 -0.04 0.01 -0.04 1.64 1.35 2fbsN18 LEU 12 HD13 -1.14 -0.01 -0.07 -0.04 0.93 -0.33 2fbsN18 LEU 12 HD23 -0.14 -0.04 0.04 -0.04 0.89 0.71 2fbsN18 ARG 13 H -0.08 0.47 -0.20 -0.55 8.46 8.09 2fbsN18 ARG 13 HA -0.05 0.18 0.66 -0.75 4.34 4.37 2fbsN18 ARG 13 HB2 -0.04 0.10 0.07 -0.04 1.90 1.99 2fbsN18 ARG 13 HB3 -0.03 -0.06 0.05 -0.04 1.80 1.72 2fbsN18 ARG 13 HG2 -0.05 0.03 -0.06 -0.04 1.67 1.54 2fbsN18 ARG 13 HG3 -0.08 -0.08 -0.50 -0.04 1.67 0.97 2fbsN18 ARG 13 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.12 2fbsN18 ARG 13 HD3 -0.04 -0.03 -0.04 -0.04 3.22 3.07