============================================================================= 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 7.572 6.574 -2.554 -99.200 -91.000 PHE 11 1.000 22.516 1.441 -1.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fbsN1 PHE 1 HA 0.01 0.00 0.22 -0.75 4.62 4.10 2fbsN1 PHE 1 HB2 0.00 0.05 0.07 -0.04 3.15 3.23 2fbsN1 PHE 1 HB3 0.00 -0.00 0.03 -0.04 3.06 3.06 2fbsN1 PHE 1 HD2 0.01 0.00 -0.05 -0.04 7.28 7.20 2fbsN1 PHE 1 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 2fbsN1 PHE 1 HZ 0.01 0.04 -0.01 -0.04 7.32 7.32 2fbsN1 LYS 2 H 0.06 0.31 0.14 -0.55 8.42 8.37 2fbsN1 LYS 2 HA -0.21 0.13 0.55 -0.75 4.32 4.03 2fbsN1 LYS 2 HB2 0.04 0.04 0.14 -0.04 1.87 2.04 2fbsN1 LYS 2 HB3 -0.01 0.03 0.00 -0.04 1.79 1.77 2fbsN1 LYS 2 HG2 -0.00 0.02 0.05 -0.04 1.46 1.48 2fbsN1 LYS 2 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 2fbsN1 LYS 2 HD2 -0.04 -0.00 -0.05 -0.04 1.69 1.56 2fbsN1 LYS 2 HD3 -0.08 -0.04 0.14 -0.04 1.68 1.65 2fbsN1 LYS 2 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 2fbsN1 LYS 2 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 2fbsN1 ARG 3 H -0.03 0.18 -0.06 -0.55 8.46 8.00 2fbsN1 ARG 3 HA -0.04 0.15 0.52 -0.75 4.34 4.22 2fbsN1 ARG 3 HB2 -0.01 0.01 0.11 -0.04 1.90 1.96 2fbsN1 ARG 3 HB3 -0.02 0.06 -0.02 -0.04 1.80 1.78 2fbsN1 ARG 3 HG2 -0.00 0.05 0.02 -0.04 1.67 1.70 2fbsN1 ARG 3 HG3 -0.01 0.04 0.02 -0.04 1.67 1.68 2fbsN1 ARG 3 HD2 -0.01 -0.09 -0.11 -0.04 3.22 2.97 2fbsN1 ARG 3 HD3 0.01 0.01 0.08 -0.04 3.22 3.28 2fbsN1 ILE 4 H -0.07 0.13 -0.18 -0.55 8.25 7.58 2fbsN1 ILE 4 HA -0.04 0.12 0.48 -0.75 4.18 3.98 2fbsN1 ILE 4 HB -0.02 0.04 0.06 -0.04 1.89 1.92 2fbsN1 ILE 4 HG12 -0.18 0.02 0.06 -0.04 1.49 1.34 2fbsN1 ILE 4 HG13 -0.14 0.03 -0.25 -0.04 1.21 0.81 2fbsN1 ILE 4 HG23 0.01 0.01 0.02 -0.04 0.93 0.93 2fbsN1 ILE 4 HD13 0.13 0.01 0.02 -0.04 0.88 1.00 2fbsN1 VAL 5 H -0.29 0.31 -0.36 -0.55 8.24 7.36 2fbsN1 VAL 5 HA -0.19 0.04 0.45 -0.75 4.13 3.68 2fbsN1 VAL 5 HB -0.44 0.05 0.18 -0.04 2.12 1.87 2fbsN1 VAL 5 HG13 -0.19 -0.02 -0.04 -0.04 0.97 0.69 2fbsN1 VAL 5 HG23 -1.29 -0.05 0.05 -0.04 0.95 -0.39 2fbsN1 GLN 6 H -0.12 0.23 -0.57 -0.55 8.47 7.46 2fbsN1 GLN 6 HA -0.05 0.03 0.42 -0.75 4.36 4.01 2fbsN1 GLN 6 HB2 -0.05 0.24 0.25 -0.04 2.15 2.54 2fbsN1 GLN 6 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 2fbsN1 GLN 6 HG2 -0.03 -0.02 0.07 -0.04 2.40 2.38 2fbsN1 GLN 6 HG3 -0.02 -0.02 0.02 -0.04 2.39 2.33 2fbsN1 GLN 6 HE21 -0.02 0.00 0.01 -0.04 6.97 6.93 2fbsN1 GLN 6 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 2fbsN1 ARG 7 H -0.04 0.30 -0.29 -0.55 8.46 7.88 2fbsN1 ARG 7 HA 0.01 0.06 0.40 -0.75 4.34 4.06 2fbsN1 ARG 7 HB2 -0.01 0.14 0.10 -0.04 1.90 2.09 2fbsN1 ARG 7 HB3 -0.00 -0.01 0.03 -0.04 1.80 1.78 2fbsN1 ARG 7 HG2 -0.02 0.16 0.12 -0.04 1.67 1.89 2fbsN1 ARG 7 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.62 2fbsN1 ARG 7 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 2fbsN1 ARG 7 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 2fbsN1 ILE 8 H -0.01 0.28 -0.35 -0.55 8.25 7.62 2fbsN1 ILE 8 HA 0.15 0.06 0.44 -0.75 4.18 4.08 2fbsN1 ILE 8 HB -0.00 0.14 0.18 -0.04 1.89 2.16 2fbsN1 ILE 8 HG12 -0.02 0.26 0.16 -0.04 1.49 1.85 2fbsN1 ILE 8 HG13 0.01 -0.03 0.03 -0.04 1.21 1.18 2fbsN1 ILE 8 HG23 0.10 -0.01 -0.04 -0.04 0.93 0.94 2fbsN1 ILE 8 HD13 0.05 -0.02 -0.02 -0.04 0.88 0.85 2fbsN1 LYS 9 H -0.01 0.49 -0.07 -0.55 8.42 8.28 2fbsN1 LYS 9 HA -0.02 0.00 0.38 -0.75 4.32 3.93 2fbsN1 LYS 9 HB2 -0.02 -0.03 0.10 -0.04 1.87 1.87 2fbsN1 LYS 9 HB3 -0.02 0.09 0.17 -0.04 1.79 1.98 2fbsN1 LYS 9 HG2 -0.01 0.21 -0.00 -0.04 1.46 1.62 2fbsN1 LYS 9 HG3 -0.01 -0.06 -0.28 -0.04 1.46 1.07 2fbsN1 LYS 9 HD2 -0.03 -0.01 0.07 -0.04 1.69 1.69 2fbsN1 LYS 9 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 2fbsN1 LYS 9 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2fbsN1 LYS 9 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 2fbsN1 ASP 10 H 0.03 0.30 -0.60 -0.55 8.40 7.58 2fbsN1 ASP 10 HA 0.01 -0.00 0.44 -0.75 4.63 4.33 2fbsN1 ASP 10 HB2 0.02 0.05 0.10 -0.04 2.71 2.83 2fbsN1 ASP 10 HB3 0.05 0.16 0.06 -0.04 2.70 2.92 2fbsN1 PHE 11 H 0.15 0.33 -0.33 -0.55 8.34 7.95 2fbsN1 PHE 11 HA -0.01 0.04 0.49 -0.75 4.62 4.39 2fbsN1 PHE 11 HB2 -0.01 -0.05 0.11 -0.04 3.15 3.17 2fbsN1 PHE 11 HB3 -0.01 0.16 0.31 -0.04 3.06 3.48 2fbsN1 PHE 11 HD2 -0.01 -0.00 0.04 -0.04 7.28 7.27 2fbsN1 PHE 11 HE2 -0.00 -0.03 -0.03 -0.04 7.38 7.28 2fbsN1 PHE 11 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.22 2fbsN1 LEU 12 H -0.19 0.38 0.00 -0.55 8.37 8.02 2fbsN1 LEU 12 HA -0.62 0.06 0.50 -0.75 4.35 3.53 2fbsN1 LEU 12 HB2 -0.17 0.02 0.06 -0.04 1.64 1.50 2fbsN1 LEU 12 HB3 -0.24 -0.03 0.03 -0.04 1.64 1.37 2fbsN1 LEU 12 HG -0.20 -0.04 0.00 -0.04 1.64 1.36 2fbsN1 LEU 12 HD13 -1.09 -0.01 -0.07 -0.04 0.93 -0.29 2fbsN1 LEU 12 HD23 -0.12 -0.04 0.02 -0.04 0.89 0.70 2fbsN1 ARG 13 H -0.08 0.43 -0.25 -0.55 8.46 8.01 2fbsN1 ARG 13 HA -0.06 0.17 0.70 -0.75 4.34 4.40 2fbsN1 ARG 13 HB2 -0.05 -0.08 -0.04 -0.04 1.90 1.69 2fbsN1 ARG 13 HB3 -0.03 0.05 0.07 -0.04 1.80 1.85 2fbsN1 ARG 13 HG2 -0.03 0.01 0.05 -0.04 1.67 1.67 2fbsN1 ARG 13 HG3 -0.03 -0.03 0.00 -0.04 1.67 1.57 2fbsN1 ARG 13 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 2fbsN1 ARG 13 HD3 -0.02 -0.04 0.00 -0.04 3.22 3.12