============================================================================= 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 5.869 5.400 0.983 -99.200 -91.000 PHE 11 1.000 18.997 1.142 -7.061 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fbsN2 PHE 1 HA 0.01 0.02 0.23 -0.75 4.62 4.12 2fbsN2 PHE 1 HB2 0.00 0.06 0.07 -0.04 3.15 3.24 2fbsN2 PHE 1 HB3 0.00 -0.03 0.06 -0.04 3.06 3.06 2fbsN2 PHE 1 HD2 0.01 -0.00 -0.04 -0.04 7.28 7.20 2fbsN2 PHE 1 HE2 0.01 0.04 -0.03 -0.04 7.38 7.35 2fbsN2 PHE 1 HZ 0.01 0.04 -0.02 -0.04 7.32 7.31 2fbsN2 LYS 2 H 0.10 0.28 0.13 -0.55 8.42 8.38 2fbsN2 LYS 2 HA -0.18 0.11 0.46 -0.75 4.32 3.96 2fbsN2 LYS 2 HB2 0.05 0.04 0.12 -0.04 1.87 2.03 2fbsN2 LYS 2 HB3 0.02 0.01 0.11 -0.04 1.79 1.89 2fbsN2 LYS 2 HG2 -0.02 0.01 -0.17 -0.04 1.46 1.24 2fbsN2 LYS 2 HG3 -0.03 0.00 0.08 -0.04 1.46 1.47 2fbsN2 LYS 2 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 2fbsN2 LYS 2 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 2fbsN2 LYS 2 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 2fbsN2 LYS 2 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2fbsN2 ARG 3 H -0.02 0.18 -0.15 -0.55 8.46 7.92 2fbsN2 ARG 3 HA -0.03 0.15 0.53 -0.75 4.34 4.23 2fbsN2 ARG 3 HB2 -0.00 0.02 0.09 -0.04 1.90 1.97 2fbsN2 ARG 3 HB3 -0.01 0.02 0.03 -0.04 1.80 1.80 2fbsN2 ARG 3 HG2 -0.01 0.00 -0.03 -0.04 1.67 1.58 2fbsN2 ARG 3 HG3 -0.01 0.02 0.04 -0.04 1.67 1.68 2fbsN2 ARG 3 HD2 0.00 0.00 0.00 -0.04 3.22 3.18 2fbsN2 ARG 3 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 2fbsN2 ILE 4 H -0.06 0.14 -0.17 -0.55 8.25 7.61 2fbsN2 ILE 4 HA -0.04 0.11 0.50 -0.75 4.18 4.00 2fbsN2 ILE 4 HB -0.02 0.03 0.08 -0.04 1.89 1.94 2fbsN2 ILE 4 HG12 0.04 0.01 0.03 -0.04 1.49 1.53 2fbsN2 ILE 4 HG13 -0.21 0.15 0.06 -0.04 1.21 1.18 2fbsN2 ILE 4 HG23 0.01 0.02 0.03 -0.04 0.93 0.95 2fbsN2 ILE 4 HD13 -0.05 -0.01 -0.19 -0.04 0.88 0.58 2fbsN2 VAL 5 H -0.27 0.48 -0.26 -0.55 8.24 7.64 2fbsN2 VAL 5 HA -0.20 0.03 0.47 -0.75 4.13 3.68 2fbsN2 VAL 5 HB -0.45 0.06 0.16 -0.04 2.12 1.85 2fbsN2 VAL 5 HG13 -0.19 -0.02 -0.06 -0.04 0.97 0.66 2fbsN2 VAL 5 HG23 -1.27 -0.04 0.01 -0.04 0.95 -0.38 2fbsN2 GLN 6 H -0.11 0.22 -0.59 -0.55 8.47 7.44 2fbsN2 GLN 6 HA -0.05 0.02 0.38 -0.75 4.36 3.96 2fbsN2 GLN 6 HB2 -0.05 0.22 0.26 -0.04 2.15 2.54 2fbsN2 GLN 6 HB3 -0.03 0.07 0.09 -0.04 2.02 2.10 2fbsN2 GLN 6 HG2 -0.02 -0.01 0.00 -0.04 2.40 2.33 2fbsN2 GLN 6 HG3 -0.02 -0.04 0.02 -0.04 2.39 2.31 2fbsN2 GLN 6 HE21 -0.02 -0.03 -0.00 -0.04 6.97 6.88 2fbsN2 GLN 6 HE22 -0.02 -0.02 0.00 -0.04 7.69 7.62 2fbsN2 ARG 7 H -0.04 0.29 -0.29 -0.55 8.46 7.87 2fbsN2 ARG 7 HA 0.01 0.06 0.38 -0.75 4.34 4.03 2fbsN2 ARG 7 HB2 -0.02 0.16 0.15 -0.04 1.90 2.16 2fbsN2 ARG 7 HB3 -0.00 -0.00 -0.03 -0.04 1.80 1.73 2fbsN2 ARG 7 HG2 -0.01 0.02 0.05 -0.04 1.67 1.69 2fbsN2 ARG 7 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.64 2fbsN2 ARG 7 HD2 0.00 0.00 0.03 -0.04 3.22 3.22 2fbsN2 ARG 7 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.17 2fbsN2 ILE 8 H -0.01 0.29 -0.25 -0.55 8.25 7.73 2fbsN2 ILE 8 HA 0.15 0.05 0.44 -0.75 4.18 4.06 2fbsN2 ILE 8 HB -0.01 0.10 0.17 -0.04 1.89 2.10 2fbsN2 ILE 8 HG12 -0.03 0.25 0.19 -0.04 1.49 1.86 2fbsN2 ILE 8 HG13 -0.00 -0.03 0.04 -0.04 1.21 1.17 2fbsN2 ILE 8 HG23 0.09 -0.01 -0.02 -0.04 0.93 0.95 2fbsN2 ILE 8 HD13 0.04 -0.03 -0.02 -0.04 0.88 0.83 2fbsN2 LYS 9 H -0.02 0.70 -0.02 -0.55 8.42 8.53 2fbsN2 LYS 9 HA -0.03 -0.01 0.40 -0.75 4.32 3.92 2fbsN2 LYS 9 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.84 2fbsN2 LYS 9 HB3 -0.04 0.14 0.14 -0.04 1.79 1.99 2fbsN2 LYS 9 HG2 -0.02 0.26 -0.03 -0.04 1.46 1.64 2fbsN2 LYS 9 HG3 -0.02 -0.06 -0.28 -0.04 1.46 1.06 2fbsN2 LYS 9 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 2fbsN2 LYS 9 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2fbsN2 LYS 9 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.89 2fbsN2 LYS 9 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.89 2fbsN2 ASP 10 H 0.02 0.41 -0.53 -0.55 8.40 7.75 2fbsN2 ASP 10 HA 0.01 0.01 0.45 -0.75 4.63 4.35 2fbsN2 ASP 10 HB2 0.01 0.10 0.10 -0.04 2.71 2.88 2fbsN2 ASP 10 HB3 0.04 0.12 0.08 -0.04 2.70 2.90 2fbsN2 PHE 11 H 0.15 0.33 -0.33 -0.55 8.34 7.94 2fbsN2 PHE 11 HA -0.01 0.04 0.49 -0.75 4.62 4.39 2fbsN2 PHE 11 HB2 -0.01 -0.05 0.11 -0.04 3.15 3.16 2fbsN2 PHE 11 HB3 -0.02 0.18 0.31 -0.04 3.06 3.49 2fbsN2 PHE 11 HD2 -0.01 -0.00 0.05 -0.04 7.28 7.28 2fbsN2 PHE 11 HE2 -0.00 -0.03 -0.03 -0.04 7.38 7.28 2fbsN2 PHE 11 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.22 2fbsN2 LEU 12 H -0.20 0.39 0.01 -0.55 8.37 8.03 2fbsN2 LEU 12 HA -0.62 0.06 0.50 -0.75 4.35 3.54 2fbsN2 LEU 12 HB2 -0.18 0.01 0.07 -0.04 1.64 1.50 2fbsN2 LEU 12 HB3 -0.24 -0.03 0.03 -0.04 1.64 1.36 2fbsN2 LEU 12 HG -0.21 -0.04 0.01 -0.04 1.64 1.35 2fbsN2 LEU 12 HD13 -1.16 -0.01 -0.07 -0.04 0.93 -0.36 2fbsN2 LEU 12 HD23 -0.13 -0.04 0.04 -0.04 0.89 0.71 2fbsN2 ARG 13 H -0.08 0.46 -0.22 -0.55 8.46 8.07 2fbsN2 ARG 13 HA -0.06 0.17 0.68 -0.75 4.34 4.38 2fbsN2 ARG 13 HB2 -0.04 0.12 0.08 -0.04 1.90 2.02 2fbsN2 ARG 13 HB3 -0.03 -0.06 0.05 -0.04 1.80 1.72 2fbsN2 ARG 13 HG2 -0.06 0.10 -0.15 -0.04 1.67 1.51 2fbsN2 ARG 13 HG3 -0.07 -0.08 -0.28 -0.04 1.67 1.19 2fbsN2 ARG 13 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.07 2fbsN2 ARG 13 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.10