============================================================================= 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 10.094 -4.641 -6.073 -99.200 -91.000 PHE 11 1.000 21.227 5.081 0.984 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fbsN17 PHE 1 HA 0.00 0.00 0.22 -0.75 4.62 4.09 2fbsN17 PHE 1 HB2 0.00 0.05 0.06 -0.04 3.15 3.23 2fbsN17 PHE 1 HB3 0.00 -0.00 0.03 -0.04 3.06 3.05 2fbsN17 PHE 1 HD2 0.00 -0.00 -0.04 -0.04 7.28 7.20 2fbsN17 PHE 1 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 2fbsN17 PHE 1 HZ 0.01 0.04 -0.01 -0.04 7.32 7.32 2fbsN17 LYS 2 H 0.06 0.31 0.14 -0.55 8.42 8.37 2fbsN17 LYS 2 HA -0.21 0.13 0.53 -0.75 4.32 4.03 2fbsN17 LYS 2 HB2 0.00 0.01 0.10 -0.04 1.87 1.94 2fbsN17 LYS 2 HB3 -0.03 0.03 0.06 -0.04 1.79 1.82 2fbsN17 LYS 2 HG2 0.04 0.03 0.02 -0.04 1.46 1.51 2fbsN17 LYS 2 HG3 0.11 -0.03 0.04 -0.04 1.46 1.54 2fbsN17 LYS 2 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 2fbsN17 LYS 2 HD3 0.05 0.02 0.01 -0.04 1.68 1.73 2fbsN17 LYS 2 HE2 0.05 -0.02 0.06 -0.04 2.99 3.04 2fbsN17 LYS 2 HE3 0.04 0.02 0.02 -0.04 2.99 3.03 2fbsN17 ARG 3 H -0.03 0.18 -0.06 -0.55 8.46 7.99 2fbsN17 ARG 3 HA -0.04 0.15 0.52 -0.75 4.34 4.22 2fbsN17 ARG 3 HB2 -0.01 0.02 0.12 -0.04 1.90 2.00 2fbsN17 ARG 3 HB3 -0.01 0.04 -0.01 -0.04 1.80 1.78 2fbsN17 ARG 3 HG2 -0.01 0.01 0.05 -0.04 1.67 1.68 2fbsN17 ARG 3 HG3 -0.00 0.04 0.02 -0.04 1.67 1.68 2fbsN17 ARG 3 HD2 -0.01 0.03 -0.00 -0.04 3.22 3.20 2fbsN17 ARG 3 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.10 2fbsN17 ILE 4 H -0.07 0.13 -0.17 -0.55 8.25 7.60 2fbsN17 ILE 4 HA -0.04 0.11 0.47 -0.75 4.18 3.96 2fbsN17 ILE 4 HB -0.02 0.04 0.06 -0.04 1.89 1.92 2fbsN17 ILE 4 HG12 -0.16 -0.01 0.05 -0.04 1.49 1.33 2fbsN17 ILE 4 HG13 -0.13 0.05 -0.25 -0.04 1.21 0.84 2fbsN17 ILE 4 HG23 0.01 0.01 0.02 -0.04 0.93 0.93 2fbsN17 ILE 4 HD13 0.15 0.01 0.02 -0.04 0.88 1.01 2fbsN17 VAL 5 H -0.28 0.28 -0.39 -0.55 8.24 7.30 2fbsN17 VAL 5 HA -0.20 0.06 0.46 -0.75 4.13 3.70 2fbsN17 VAL 5 HB -0.45 0.04 0.18 -0.04 2.12 1.85 2fbsN17 VAL 5 HG13 -0.19 -0.01 -0.05 -0.04 0.97 0.68 2fbsN17 VAL 5 HG23 -1.30 -0.05 0.04 -0.04 0.95 -0.41 2fbsN17 GLN 6 H -0.11 0.23 -0.53 -0.55 8.47 7.51 2fbsN17 GLN 6 HA -0.05 0.05 0.48 -0.75 4.36 4.08 2fbsN17 GLN 6 HB2 -0.05 0.28 0.25 -0.04 2.15 2.58 2fbsN17 GLN 6 HB3 -0.03 0.05 0.10 -0.04 2.02 2.09 2fbsN17 GLN 6 HG2 -0.02 -0.00 0.02 -0.04 2.40 2.35 2fbsN17 GLN 6 HG3 -0.02 -0.06 0.02 -0.04 2.39 2.29 2fbsN17 GLN 6 HE21 -0.02 -0.05 0.06 -0.04 6.97 6.91 2fbsN17 GLN 6 HE22 -0.03 0.00 0.01 -0.04 7.69 7.64 2fbsN17 ARG 7 H -0.04 0.37 -0.15 -0.55 8.46 8.09 2fbsN17 ARG 7 HA 0.01 0.04 0.38 -0.75 4.34 4.02 2fbsN17 ARG 7 HB2 -0.00 -0.01 0.07 -0.04 1.90 1.93 2fbsN17 ARG 7 HB3 -0.02 0.06 0.15 -0.04 1.80 1.95 2fbsN17 ARG 7 HG2 -0.02 0.19 0.05 -0.04 1.67 1.85 2fbsN17 ARG 7 HG3 -0.00 -0.03 -0.33 -0.04 1.67 1.26 2fbsN17 ARG 7 HD2 -0.02 -0.04 0.05 -0.04 3.22 3.17 2fbsN17 ARG 7 HD3 -0.02 -0.00 0.02 -0.04 3.22 3.17 2fbsN17 ILE 8 H -0.01 0.27 -0.47 -0.55 8.25 7.49 2fbsN17 ILE 8 HA 0.13 0.05 0.41 -0.75 4.18 4.01 2fbsN17 ILE 8 HB -0.01 0.18 0.12 -0.04 1.89 2.15 2fbsN17 ILE 8 HG12 0.03 -0.03 0.03 -0.04 1.49 1.48 2fbsN17 ILE 8 HG13 -0.01 0.10 0.07 -0.04 1.21 1.33 2fbsN17 ILE 8 HG23 0.09 -0.01 -0.06 -0.04 0.93 0.90 2fbsN17 ILE 8 HD13 -0.01 -0.02 -0.00 -0.04 0.88 0.81 2fbsN17 LYS 9 H 0.01 0.34 -0.28 -0.55 8.42 7.93 2fbsN17 LYS 9 HA -0.01 0.05 0.55 -0.75 4.32 4.16 2fbsN17 LYS 9 HB2 -0.02 0.11 0.22 -0.04 1.87 2.13 2fbsN17 LYS 9 HB3 -0.01 0.01 0.01 -0.04 1.79 1.76 2fbsN17 LYS 9 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 2fbsN17 LYS 9 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.43 2fbsN17 LYS 9 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.59 2fbsN17 LYS 9 HD3 -0.02 0.08 0.02 -0.04 1.68 1.71 2fbsN17 LYS 9 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2fbsN17 LYS 9 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 2fbsN17 ASP 10 H 0.02 0.64 -0.00 -0.55 8.40 8.51 2fbsN17 ASP 10 HA 0.01 0.03 0.37 -0.75 4.63 4.28 2fbsN17 ASP 10 HB2 0.01 -0.00 0.08 -0.04 2.71 2.75 2fbsN17 ASP 10 HB3 0.04 0.07 0.08 -0.04 2.70 2.85 2fbsN17 PHE 11 H 0.16 0.29 -0.66 -0.55 8.34 7.58 2fbsN17 PHE 11 HA -0.01 0.01 0.37 -0.75 4.62 4.24 2fbsN17 PHE 11 HB2 -0.01 -0.04 0.09 -0.04 3.15 3.15 2fbsN17 PHE 11 HB3 -0.01 0.29 0.17 -0.04 3.06 3.47 2fbsN17 PHE 11 HD2 -0.01 0.02 0.04 -0.04 7.28 7.30 2fbsN17 PHE 11 HE2 -0.00 -0.03 -0.03 -0.04 7.38 7.28 2fbsN17 PHE 11 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.21 2fbsN17 LEU 12 H -0.22 0.32 -0.14 -0.55 8.37 7.79 2fbsN17 LEU 12 HA -0.69 0.03 0.43 -0.75 4.35 3.36 2fbsN17 LEU 12 HB2 -0.18 0.09 0.06 -0.04 1.64 1.58 2fbsN17 LEU 12 HB3 -0.25 -0.06 0.09 -0.04 1.64 1.39 2fbsN17 LEU 12 HG -0.20 -0.05 0.06 -0.04 1.64 1.41 2fbsN17 LEU 12 HD13 -1.03 -0.02 -0.03 -0.04 0.93 -0.20 2fbsN17 LEU 12 HD23 -0.13 -0.05 0.18 -0.04 0.89 0.85 2fbsN17 ARG 13 H -0.09 0.22 -0.67 -0.55 8.46 7.37 2fbsN17 ARG 13 HA -0.06 0.16 0.68 -0.75 4.34 4.37 2fbsN17 ARG 13 HB2 -0.03 0.00 0.04 -0.04 1.90 1.87 2fbsN17 ARG 13 HB3 -0.03 -0.05 0.03 -0.04 1.80 1.71 2fbsN17 ARG 13 HG2 -0.06 0.03 -0.25 -0.04 1.67 1.34 2fbsN17 ARG 13 HG3 -0.06 0.15 -0.12 -0.04 1.67 1.60 2fbsN17 ARG 13 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.06 2fbsN17 ARG 13 HD3 -0.03 -0.03 -0.04 -0.04 3.22 3.08