============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 7 1.000 -5.776 -2.098 -1.377 -99.200 -91.000 PHE 8 1.000 0.332 3.403 -2.346 -99.200 -91.000 PHE 11 1.000 1.784 -4.240 -3.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a1cA17 GLU 1 HA 0.00 -0.07 0.16 -0.75 4.29 3.62 2a1cA17 GLU 1 HB2 -0.00 0.00 0.06 -0.04 2.09 2.11 2a1cA17 GLU 1 HB3 -0.00 -0.01 0.14 -0.04 1.99 2.08 2a1cA17 GLU 1 HG2 0.00 -0.01 -0.00 -0.04 2.34 2.30 2a1cA17 GLU 1 HG3 0.00 0.01 -0.00 -0.04 2.34 2.30 2a1cA17 MET 2 H -0.00 0.19 0.04 -0.55 8.47 8.15 2a1cA17 MET 2 HA -0.02 0.17 0.77 -0.75 4.52 4.69 2a1cA17 MET 2 HB2 -0.04 0.04 -0.09 -0.04 2.15 2.02 2a1cA17 MET 2 HB3 -0.05 -0.08 -0.08 -0.04 2.03 1.78 2a1cA17 MET 2 HG2 -0.03 0.10 0.13 -0.04 2.63 2.80 2a1cA17 MET 2 HG3 -0.04 0.05 -0.14 -0.04 2.56 2.39 2a1cA17 MET 2 HE3 -0.07 0.01 -0.01 -0.04 2.10 2.00 2a1cA17 ARG 3 H -0.02 0.18 0.10 -0.55 8.46 8.17 2a1cA17 ARG 3 HA -0.01 0.07 0.33 -0.75 4.34 3.98 2a1cA17 ARG 3 HB2 -0.02 0.03 0.17 -0.04 1.90 2.04 2a1cA17 ARG 3 HB3 -0.03 -0.02 0.08 -0.04 1.80 1.79 2a1cA17 ARG 3 HG2 -0.03 -0.01 -0.04 -0.04 1.67 1.55 2a1cA17 ARG 3 HG3 -0.02 0.01 0.08 -0.04 1.67 1.70 2a1cA17 ARG 3 HD2 -0.02 0.01 0.03 -0.04 3.22 3.19 2a1cA17 ARG 3 HD3 -0.03 0.01 0.01 -0.04 3.22 3.17 2a1cA17 LEU 4 H -0.04 0.13 -0.19 -0.55 8.37 7.72 2a1cA17 LEU 4 HA 0.07 0.04 0.92 -0.75 4.35 4.63 2a1cA17 LEU 4 HB2 -0.04 0.00 0.09 -0.04 1.64 1.65 2a1cA17 LEU 4 HB3 -0.08 0.05 0.06 -0.04 1.64 1.63 2a1cA17 LEU 4 HG 0.18 0.06 -0.02 -0.04 1.64 1.82 2a1cA17 LEU 4 HD13 0.28 -0.02 -0.02 -0.04 0.93 1.13 2a1cA17 LEU 4 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.71 2a1cA17 SER 5 H 0.15 -0.06 0.18 -0.55 8.46 8.18 2a1cA17 SER 5 HA 0.11 0.16 0.59 -0.75 4.49 4.59 2a1cA17 SER 5 HB2 0.01 0.12 0.06 -0.04 3.95 4.11 2a1cA17 SER 5 HB3 0.04 0.17 -0.13 -0.04 3.93 3.96 2a1cA17 LYS 6 H 0.11 0.26 0.22 -0.55 8.42 8.46 2a1cA17 LYS 6 HA 0.09 0.19 0.54 -0.75 4.32 4.38 2a1cA17 LYS 6 HB2 0.07 0.05 0.17 -0.04 1.87 2.12 2a1cA17 LYS 6 HB3 0.11 0.01 0.13 -0.04 1.79 1.99 2a1cA17 LYS 6 HG2 0.05 0.04 0.06 -0.04 1.46 1.57 2a1cA17 LYS 6 HG3 0.05 0.03 0.03 -0.04 1.46 1.53 2a1cA17 LYS 6 HD2 0.07 -0.02 -0.29 -0.04 1.69 1.41 2a1cA17 LYS 6 HD3 0.05 -0.00 0.12 -0.04 1.68 1.81 2a1cA17 LYS 6 HE2 0.04 0.01 -0.00 -0.04 2.99 2.99 2a1cA17 LYS 6 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 2a1cA17 PHE 7 H 0.28 0.04 0.09 -0.55 8.34 8.20 2a1cA17 PHE 7 HA 0.07 0.21 0.54 -0.75 4.62 4.68 2a1cA17 PHE 7 HB2 0.05 0.06 0.11 -0.04 3.15 3.33 2a1cA17 PHE 7 HB3 0.09 -0.07 0.13 -0.04 3.06 3.17 2a1cA17 PHE 7 HD2 0.08 -0.01 -0.32 -0.04 7.28 6.99 2a1cA17 PHE 7 HE2 0.01 0.02 -0.05 -0.04 7.38 7.32 2a1cA17 PHE 7 HZ -0.04 0.02 -0.03 -0.04 7.32 7.23 2a1cA17 PHE 8 H 0.44 -0.11 -0.35 -0.55 8.34 7.77 2a1cA17 PHE 8 HA 0.31 0.14 0.40 -0.75 4.62 4.71 2a1cA17 PHE 8 HB2 0.16 -0.13 -0.18 -0.04 3.15 2.97 2a1cA17 PHE 8 HB3 0.10 0.11 -0.06 -0.04 3.06 3.18 2a1cA17 PHE 8 HD2 0.11 -0.00 -0.11 -0.04 7.28 7.23 2a1cA17 PHE 8 HE2 0.06 0.02 -0.03 -0.04 7.38 7.39 2a1cA17 PHE 8 HZ 0.05 0.02 -0.02 -0.04 7.32 7.34 2a1cA17 ARG 9 H 0.24 0.59 -0.14 -0.55 8.46 8.59 2a1cA17 ARG 9 HA 0.03 0.02 0.49 -0.75 4.34 4.12 2a1cA17 ARG 9 HB2 0.12 0.30 0.20 -0.04 1.90 2.48 2a1cA17 ARG 9 HB3 0.05 0.05 -0.04 -0.04 1.80 1.82 2a1cA17 ARG 9 HG2 0.03 0.04 0.04 -0.04 1.67 1.74 2a1cA17 ARG 9 HG3 0.08 -0.05 0.04 -0.04 1.67 1.70 2a1cA17 ARG 9 HD2 0.08 0.02 0.02 -0.04 3.22 3.30 2a1cA17 ARG 9 HD3 0.06 0.01 0.00 -0.04 3.22 3.25 2a1cA17 ASP 10 H 0.03 0.09 -0.71 -0.55 8.40 7.25 2a1cA17 ASP 10 HA -0.03 0.07 0.33 -0.75 4.63 4.25 2a1cA17 ASP 10 HB2 -0.07 0.07 0.29 -0.04 2.71 2.95 2a1cA17 ASP 10 HB3 -0.24 0.04 -0.03 -0.04 2.70 2.43 2a1cA17 PHE 11 H -0.03 0.09 -0.74 -0.55 8.34 7.10 2a1cA17 PHE 11 HA -0.14 0.20 0.88 -0.75 4.62 4.81 2a1cA17 PHE 11 HB2 -0.24 0.01 -0.06 -0.04 3.15 2.81 2a1cA17 PHE 11 HB3 -0.26 0.07 0.09 -0.04 3.06 2.93 2a1cA17 PHE 11 HD2 -0.17 0.01 0.01 -0.04 7.28 7.08 2a1cA17 PHE 11 HE2 -0.09 -0.03 -0.02 -0.04 7.38 7.20 2a1cA17 PHE 11 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.18 2a1cA17 ILE 12 H -0.25 0.67 0.27 -0.55 8.25 8.40 2a1cA17 ILE 12 HA -0.70 0.01 0.38 -0.75 4.18 3.12 2a1cA17 ILE 12 HB -0.26 0.03 0.08 -0.04 1.89 1.70 2a1cA17 ILE 12 HG12 -0.60 -0.04 -0.02 -0.04 1.49 0.78 2a1cA17 ILE 12 HG13 -0.48 -0.01 0.05 -0.04 1.21 0.73 2a1cA17 ILE 12 HG23 -0.06 0.01 -0.17 -0.04 0.93 0.67 2a1cA17 ILE 12 HD13 -1.22 -0.08 0.08 -0.04 0.88 -0.39 2a1cA17 LEU 13 H -0.14 0.29 -0.26 -0.55 8.37 7.71 2a1cA17 LEU 13 HA -0.09 -0.06 0.33 -0.75 4.35 3.78 2a1cA17 LEU 13 HB2 -0.04 -0.03 0.09 -0.04 1.64 1.61 2a1cA17 LEU 13 HB3 -0.05 0.10 0.13 -0.04 1.64 1.78 2a1cA17 LEU 13 HG -0.06 0.32 -0.38 -0.04 1.64 1.47 2a1cA17 LEU 13 HD13 -0.03 -0.06 -0.06 -0.04 0.93 0.75 2a1cA17 LEU 13 HD23 -0.07 -0.14 -0.41 -0.04 0.89 0.23 2a1cA17 GLN 14 H -0.26 0.47 -0.73 -0.55 8.47 7.41 2a1cA17 GLN 14 HA -0.19 -0.03 0.33 -0.75 4.36 3.72 2a1cA17 GLN 14 HB2 -0.21 0.20 -0.24 -0.04 2.15 1.86 2a1cA17 GLN 14 HB3 -0.11 0.02 0.02 -0.04 2.02 1.92 2a1cA17 GLN 14 HG2 -0.11 -0.19 0.16 -0.04 2.40 2.22 2a1cA17 GLN 14 HG3 -0.24 0.02 0.06 -0.04 2.39 2.19 2a1cA17 GLN 14 HE21 -0.04 -0.00 0.04 -0.04 6.97 6.93 2a1cA17 GLN 14 HE22 -0.04 -0.03 0.03 -0.04 7.69 7.61 2a1cA17 ARG 15 H -0.05 0.01 0.13 -0.55 8.46 8.00 2a1cA17 ARG 15 HA -0.02 0.07 0.33 -0.75 4.34 3.96 2a1cA17 ARG 15 HB2 -0.02 -0.09 0.16 -0.04 1.90 1.91 2a1cA17 ARG 15 HB3 -0.01 -0.02 -0.01 -0.04 1.80 1.71 2a1cA17 ARG 15 HG2 -0.00 0.02 0.06 -0.04 1.67 1.71 2a1cA17 ARG 15 HG3 0.00 -0.02 0.07 -0.04 1.67 1.68 2a1cA17 ARG 15 HD2 0.00 -0.02 0.01 -0.04 3.22 3.18 2a1cA17 ARG 15 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16 2a1cA17 LYS 16 H -0.04 -0.04 -0.04 -0.55 8.42 7.74 2a1cA17 LYS 16 HA -0.02 -0.10 0.33 -0.75 4.32 3.78 2a1cA17 LYS 16 HB2 -0.04 0.01 0.07 -0.04 1.87 1.87 2a1cA17 LYS 16 HB3 -0.03 0.04 -0.05 -0.04 1.79 1.72 2a1cA17 LYS 16 HG2 -0.02 0.01 0.03 -0.04 1.46 1.43 2a1cA17 LYS 16 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.44 2a1cA17 LYS 16 HD2 -0.02 0.00 0.03 -0.04 1.69 1.66 2a1cA17 LYS 16 HD3 -0.02 -0.07 0.04 -0.04 1.68 1.59 2a1cA17 LYS 16 HE2 -0.03 -0.09 0.09 -0.04 2.99 2.92 2a1cA17 LYS 16 HE3 -0.03 0.06 0.04 -0.04 2.99 3.02 2a1cA17 LYS 17 H -0.02 -0.01 0.10 -0.55 8.42 7.93 2a1cA17 LYS 17 HA -0.02 -0.04 0.23 -0.75 4.32 3.75 2a1cA17 LYS 17 HB2 -0.02 0.01 -0.33 -0.04 1.87 1.49 2a1cA17 LYS 17 HB3 -0.02 0.05 0.07 -0.04 1.79 1.85 2a1cA17 LYS 17 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 2a1cA17 LYS 17 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2a1cA17 LYS 17 HD2 -0.01 0.05 0.06 -0.04 1.69 1.74 2a1cA17 LYS 17 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 2a1cA17 LYS 17 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 2a1cA17 LYS 17 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97