============================================================================= 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 7.036 -5.349 -2.000 -99.200 -91.000 PHE 11 1.000 22.183 -1.964 1.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fbsN9 PHE 1 HA 0.01 -0.01 0.22 -0.75 4.62 4.08 2fbsN9 PHE 1 HB2 0.00 0.05 0.07 -0.04 3.15 3.23 2fbsN9 PHE 1 HB3 0.00 0.01 -0.01 -0.04 3.06 3.03 2fbsN9 PHE 1 HD2 0.01 0.00 -0.03 -0.04 7.28 7.22 2fbsN9 PHE 1 HE2 0.01 0.04 -0.01 -0.04 7.38 7.37 2fbsN9 PHE 1 HZ 0.01 0.04 -0.01 -0.04 7.32 7.32 2fbsN9 LYS 2 H 0.08 0.32 0.13 -0.55 8.42 8.40 2fbsN9 LYS 2 HA -0.10 0.12 0.51 -0.75 4.32 4.11 2fbsN9 LYS 2 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 2fbsN9 LYS 2 HB3 -0.01 0.04 0.03 -0.04 1.79 1.81 2fbsN9 LYS 2 HG2 0.04 0.04 0.03 -0.04 1.46 1.53 2fbsN9 LYS 2 HG3 0.03 0.03 0.03 -0.04 1.46 1.51 2fbsN9 LYS 2 HD2 0.19 -0.05 -0.21 -0.04 1.69 1.58 2fbsN9 LYS 2 HD3 0.12 0.04 0.09 -0.04 1.68 1.88 2fbsN9 LYS 2 HE2 0.12 0.02 -0.02 -0.04 2.99 3.06 2fbsN9 LYS 2 HE3 0.15 0.02 -0.01 -0.04 2.99 3.10 2fbsN9 ARG 3 H -0.02 0.18 -0.08 -0.55 8.46 7.98 2fbsN9 ARG 3 HA -0.03 0.15 0.50 -0.75 4.34 4.21 2fbsN9 ARG 3 HB2 -0.00 0.03 0.10 -0.04 1.90 1.99 2fbsN9 ARG 3 HB3 -0.01 -0.00 0.06 -0.04 1.80 1.81 2fbsN9 ARG 3 HG2 -0.02 -0.00 -0.08 -0.04 1.67 1.53 2fbsN9 ARG 3 HG3 -0.01 0.03 0.04 -0.04 1.67 1.68 2fbsN9 ARG 3 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 2fbsN9 ARG 3 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.13 2fbsN9 ILE 4 H -0.08 0.13 -0.16 -0.55 8.25 7.59 2fbsN9 ILE 4 HA -0.06 0.11 0.47 -0.75 4.18 3.95 2fbsN9 ILE 4 HB -0.05 0.03 0.06 -0.04 1.89 1.89 2fbsN9 ILE 4 HG12 -0.26 -0.01 0.06 -0.04 1.49 1.24 2fbsN9 ILE 4 HG13 -0.31 0.05 -0.23 -0.04 1.21 0.67 2fbsN9 ILE 4 HG23 -0.00 0.01 0.03 -0.04 0.93 0.92 2fbsN9 ILE 4 HD13 0.11 0.01 0.02 -0.04 0.88 0.98 2fbsN9 VAL 5 H -0.30 0.32 -0.37 -0.55 8.24 7.35 2fbsN9 VAL 5 HA -0.24 0.03 0.44 -0.75 4.13 3.61 2fbsN9 VAL 5 HB -0.32 0.04 0.18 -0.04 2.12 1.98 2fbsN9 VAL 5 HG13 -0.13 -0.01 -0.06 -0.04 0.97 0.72 2fbsN9 VAL 5 HG23 -1.16 -0.05 0.03 -0.04 0.95 -0.27 2fbsN9 GLN 6 H -0.10 0.25 -0.56 -0.55 8.47 7.51 2fbsN9 GLN 6 HA -0.04 0.03 0.40 -0.75 4.36 4.00 2fbsN9 GLN 6 HB2 -0.04 0.22 0.25 -0.04 2.15 2.53 2fbsN9 GLN 6 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 2fbsN9 GLN 6 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.34 2fbsN9 GLN 6 HG3 -0.01 -0.03 -0.00 -0.04 2.39 2.30 2fbsN9 GLN 6 HE21 -0.03 0.15 0.05 -0.04 6.97 7.11 2fbsN9 GLN 6 HE22 -0.02 -0.05 0.01 -0.04 7.69 7.59 2fbsN9 ARG 7 H -0.04 0.31 -0.24 -0.55 8.46 7.94 2fbsN9 ARG 7 HA 0.01 0.07 0.39 -0.75 4.34 4.06 2fbsN9 ARG 7 HB2 -0.03 0.13 0.17 -0.04 1.90 2.13 2fbsN9 ARG 7 HB3 -0.01 0.00 -0.02 -0.04 1.80 1.73 2fbsN9 ARG 7 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.64 2fbsN9 ARG 7 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 2fbsN9 ARG 7 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.17 2fbsN9 ARG 7 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 2fbsN9 ILE 8 H -0.02 0.39 -0.13 -0.55 8.25 7.94 2fbsN9 ILE 8 HA 0.13 0.05 0.43 -0.75 4.18 4.03 2fbsN9 ILE 8 HB -0.03 0.05 0.15 -0.04 1.89 2.02 2fbsN9 ILE 8 HG12 0.02 -0.02 0.04 -0.04 1.49 1.48 2fbsN9 ILE 8 HG13 -0.02 0.14 0.12 -0.04 1.21 1.40 2fbsN9 ILE 8 HG23 0.07 -0.01 -0.05 -0.04 0.93 0.90 2fbsN9 ILE 8 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.76 2fbsN9 LYS 9 H -0.01 0.68 -0.13 -0.55 8.42 8.40 2fbsN9 LYS 9 HA -0.02 0.03 0.53 -0.75 4.32 4.11 2fbsN9 LYS 9 HB2 -0.03 -0.06 0.09 -0.04 1.87 1.83 2fbsN9 LYS 9 HB3 -0.03 0.16 0.16 -0.04 1.79 2.05 2fbsN9 LYS 9 HG2 -0.03 -0.05 -0.02 -0.04 1.46 1.32 2fbsN9 LYS 9 HG3 -0.02 -0.04 -0.02 -0.04 1.46 1.34 2fbsN9 LYS 9 HD2 -0.01 0.17 -0.24 -0.04 1.69 1.56 2fbsN9 LYS 9 HD3 -0.02 -0.03 -0.18 -0.04 1.68 1.41 2fbsN9 LYS 9 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2fbsN9 LYS 9 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2fbsN9 ASP 10 H 0.02 0.58 -0.20 -0.55 8.40 8.25 2fbsN9 ASP 10 HA 0.01 -0.00 0.42 -0.75 4.63 4.30 2fbsN9 ASP 10 HB2 0.01 -0.02 0.12 -0.04 2.71 2.78 2fbsN9 ASP 10 HB3 0.04 0.02 0.18 -0.04 2.70 2.90 2fbsN9 PHE 11 H 0.16 0.29 -0.59 -0.55 8.34 7.65 2fbsN9 PHE 11 HA -0.01 0.01 0.41 -0.75 4.62 4.27 2fbsN9 PHE 11 HB2 -0.01 -0.04 0.10 -0.04 3.15 3.15 2fbsN9 PHE 11 HB3 -0.02 0.28 0.23 -0.04 3.06 3.51 2fbsN9 PHE 11 HD2 -0.01 0.02 0.04 -0.04 7.28 7.28 2fbsN9 PHE 11 HE2 -0.00 -0.03 -0.03 -0.04 7.38 7.27 2fbsN9 PHE 11 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.21 2fbsN9 LEU 12 H -0.23 0.29 -0.09 -0.55 8.37 7.79 2fbsN9 LEU 12 HA -0.70 0.03 0.43 -0.75 4.35 3.35 2fbsN9 LEU 12 HB2 -0.18 0.07 0.07 -0.04 1.64 1.56 2fbsN9 LEU 12 HB3 -0.25 -0.05 0.06 -0.04 1.64 1.36 2fbsN9 LEU 12 HG -0.20 -0.05 0.05 -0.04 1.64 1.39 2fbsN9 LEU 12 HD13 -1.06 -0.02 -0.03 -0.04 0.93 -0.22 2fbsN9 LEU 12 HD23 -0.14 -0.07 0.16 -0.04 0.89 0.80 2fbsN9 ARG 13 H -0.09 0.30 -0.46 -0.55 8.46 7.65 2fbsN9 ARG 13 HA -0.06 0.18 0.70 -0.75 4.34 4.40 2fbsN9 ARG 13 HB2 -0.05 0.01 -0.06 -0.04 1.90 1.75 2fbsN9 ARG 13 HB3 -0.03 -0.02 0.04 -0.04 1.80 1.75 2fbsN9 ARG 13 HG2 -0.05 0.05 -0.02 -0.04 1.67 1.61 2fbsN9 ARG 13 HG3 -0.03 -0.05 -0.02 -0.04 1.67 1.52 2fbsN9 ARG 13 HD2 -0.03 0.05 0.06 -0.04 3.22 3.26 2fbsN9 ARG 13 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.14