============================================================================= 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 -5.296 -2.442 -1.353 -99.200 -91.000 PHE 8 1.000 0.484 3.638 -2.158 -99.200 -91.000 PHE 11 1.000 1.605 -4.234 -3.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a1cA15 GLU 1 HA -0.00 -0.09 0.19 -0.75 4.29 3.64 2a1cA15 GLU 1 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 2a1cA15 GLU 1 HB3 -0.01 -0.03 -0.10 -0.04 1.99 1.81 2a1cA15 GLU 1 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 2a1cA15 GLU 1 HG3 -0.00 0.01 0.03 -0.04 2.34 2.33 2a1cA15 MET 2 H -0.00 0.18 0.04 -0.55 8.47 8.14 2a1cA15 MET 2 HA -0.03 0.17 0.86 -0.75 4.52 4.77 2a1cA15 MET 2 HB2 -0.01 -0.02 -0.06 -0.04 2.15 2.01 2a1cA15 MET 2 HB3 -0.03 -0.03 -0.28 -0.04 2.03 1.65 2a1cA15 MET 2 HG2 -0.04 0.12 0.06 -0.04 2.63 2.73 2a1cA15 MET 2 HG3 -0.03 0.04 -0.18 -0.04 2.56 2.35 2a1cA15 MET 2 HE3 -0.11 -0.02 0.06 -0.04 2.10 1.99 2a1cA15 ARG 3 H -0.03 0.19 0.08 -0.55 8.46 8.15 2a1cA15 ARG 3 HA -0.01 0.10 0.41 -0.75 4.34 4.08 2a1cA15 ARG 3 HB2 -0.04 -0.05 0.16 -0.04 1.90 1.94 2a1cA15 ARG 3 HB3 -0.03 0.02 0.03 -0.04 1.80 1.77 2a1cA15 ARG 3 HG2 -0.02 0.02 0.02 -0.04 1.67 1.65 2a1cA15 ARG 3 HG3 -0.03 0.02 0.07 -0.04 1.67 1.70 2a1cA15 ARG 3 HD2 -0.02 0.03 0.02 -0.04 3.22 3.20 2a1cA15 ARG 3 HD3 -0.03 -0.00 0.02 -0.04 3.22 3.17 2a1cA15 LEU 4 H -0.05 0.16 -0.02 -0.55 8.37 7.92 2a1cA15 LEU 4 HA 0.07 0.07 0.94 -0.75 4.35 4.68 2a1cA15 LEU 4 HB2 -0.03 0.02 0.11 -0.04 1.64 1.71 2a1cA15 LEU 4 HB3 0.03 0.05 0.08 -0.04 1.64 1.75 2a1cA15 LEU 4 HG 0.18 0.07 -0.01 -0.04 1.64 1.84 2a1cA15 LEU 4 HD13 0.18 -0.03 0.00 -0.04 0.93 1.04 2a1cA15 LEU 4 HD23 -0.10 0.00 -0.09 -0.04 0.89 0.66 2a1cA15 SER 5 H 0.13 -0.01 0.12 -0.55 8.46 8.16 2a1cA15 SER 5 HA 0.10 0.23 0.70 -0.75 4.49 4.76 2a1cA15 SER 5 HB2 0.05 0.06 -0.02 -0.04 3.95 4.00 2a1cA15 SER 5 HB3 0.01 0.09 -0.22 -0.04 3.93 3.76 2a1cA15 LYS 6 H 0.11 0.22 0.19 -0.55 8.42 8.38 2a1cA15 LYS 6 HA 0.09 0.19 0.51 -0.75 4.32 4.36 2a1cA15 LYS 6 HB2 0.07 0.05 0.16 -0.04 1.87 2.11 2a1cA15 LYS 6 HB3 0.11 0.00 0.13 -0.04 1.79 1.99 2a1cA15 LYS 6 HG2 0.05 0.03 0.06 -0.04 1.46 1.57 2a1cA15 LYS 6 HG3 0.05 0.04 0.03 -0.04 1.46 1.54 2a1cA15 LYS 6 HD2 0.08 -0.02 -0.35 -0.04 1.69 1.35 2a1cA15 LYS 6 HD3 0.05 -0.00 0.09 -0.04 1.68 1.77 2a1cA15 LYS 6 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2a1cA15 LYS 6 HE3 0.03 0.02 0.00 -0.04 2.99 3.00 2a1cA15 PHE 7 H 0.28 0.03 0.06 -0.55 8.34 8.16 2a1cA15 PHE 7 HA 0.07 0.21 0.54 -0.75 4.62 4.68 2a1cA15 PHE 7 HB2 0.05 0.07 0.11 -0.04 3.15 3.33 2a1cA15 PHE 7 HB3 0.08 -0.08 0.13 -0.04 3.06 3.15 2a1cA15 PHE 7 HD2 0.06 -0.01 -0.33 -0.04 7.28 6.96 2a1cA15 PHE 7 HE2 -0.06 0.03 -0.06 -0.04 7.38 7.24 2a1cA15 PHE 7 HZ -0.09 0.03 -0.05 -0.04 7.32 7.17 2a1cA15 PHE 8 H 0.46 -0.08 -0.29 -0.55 8.34 7.88 2a1cA15 PHE 8 HA 0.32 0.11 0.31 -0.75 4.62 4.62 2a1cA15 PHE 8 HB2 0.15 -0.15 -0.26 -0.04 3.15 2.85 2a1cA15 PHE 8 HB3 0.11 0.12 -0.14 -0.04 3.06 3.10 2a1cA15 PHE 8 HD2 0.10 -0.02 -0.10 -0.04 7.28 7.22 2a1cA15 PHE 8 HE2 0.07 0.02 -0.02 -0.04 7.38 7.40 2a1cA15 PHE 8 HZ 0.07 0.03 -0.00 -0.04 7.32 7.37 2a1cA15 ARG 9 H 0.24 0.43 -0.37 -0.55 8.46 8.19 2a1cA15 ARG 9 HA 0.03 0.07 0.56 -0.75 4.34 4.25 2a1cA15 ARG 9 HB2 0.13 0.27 0.15 -0.04 1.90 2.41 2a1cA15 ARG 9 HB3 0.05 0.03 -0.05 -0.04 1.80 1.79 2a1cA15 ARG 9 HG2 0.05 0.01 0.02 -0.04 1.67 1.71 2a1cA15 ARG 9 HG3 0.07 -0.03 0.04 -0.04 1.67 1.72 2a1cA15 ARG 9 HD2 0.17 0.08 0.03 -0.04 3.22 3.46 2a1cA15 ARG 9 HD3 0.10 -0.00 -0.01 -0.04 3.22 3.26 2a1cA15 ASP 10 H 0.02 0.09 -0.57 -0.55 8.40 7.40 2a1cA15 ASP 10 HA -0.04 0.05 0.38 -0.75 4.63 4.26 2a1cA15 ASP 10 HB2 -0.07 0.16 0.31 -0.04 2.71 3.08 2a1cA15 ASP 10 HB3 -0.33 0.09 0.09 -0.04 2.70 2.50 2a1cA15 PHE 11 H -0.02 0.04 -0.69 -0.55 8.34 7.13 2a1cA15 PHE 11 HA -0.15 0.18 0.89 -0.75 4.62 4.78 2a1cA15 PHE 11 HB2 -0.28 -0.02 -0.08 -0.04 3.15 2.74 2a1cA15 PHE 11 HB3 -0.25 0.04 0.06 -0.04 3.06 2.86 2a1cA15 PHE 11 HD2 -0.16 -0.01 -0.05 -0.04 7.28 7.01 2a1cA15 PHE 11 HE2 -0.08 -0.04 -0.08 -0.04 7.38 7.15 2a1cA15 PHE 11 HZ -0.04 -0.06 -0.10 -0.04 7.32 7.08 2a1cA15 ILE 12 H -0.07 0.59 0.23 -0.55 8.25 8.45 2a1cA15 ILE 12 HA -0.42 0.09 0.40 -0.75 4.18 3.50 2a1cA15 ILE 12 HB -0.20 -0.07 0.17 -0.04 1.89 1.74 2a1cA15 ILE 12 HG12 -0.44 -0.04 0.18 -0.04 1.49 1.15 2a1cA15 ILE 12 HG13 -2.01 -0.16 -0.01 -0.04 1.21 -1.02 2a1cA15 ILE 12 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.69 2a1cA15 ILE 12 HD13 -0.36 -0.00 0.03 -0.04 0.88 0.51 2a1cA15 LEU 13 H -0.13 0.22 -0.30 -0.55 8.37 7.62 2a1cA15 LEU 13 HA -0.09 -0.03 0.30 -0.75 4.35 3.77 2a1cA15 LEU 13 HB2 -0.05 -0.09 0.07 -0.04 1.64 1.52 2a1cA15 LEU 13 HB3 -0.05 0.20 0.13 -0.04 1.64 1.88 2a1cA15 LEU 13 HG -0.09 -0.05 -0.37 -0.04 1.64 1.09 2a1cA15 LEU 13 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.78 2a1cA15 LEU 13 HD23 -0.11 -0.08 -0.38 -0.04 0.89 0.28 2a1cA15 GLN 14 H -0.32 0.60 -0.66 -0.55 8.47 7.54 2a1cA15 GLN 14 HA -0.16 -0.04 0.54 -0.75 4.36 3.94 2a1cA15 GLN 14 HB2 -0.34 0.14 0.14 -0.04 2.15 2.05 2a1cA15 GLN 14 HB3 -0.41 -0.01 -0.05 -0.04 2.02 1.51 2a1cA15 GLN 14 HG2 -0.12 -0.10 0.12 -0.04 2.40 2.26 2a1cA15 GLN 14 HG3 -0.11 0.01 0.03 -0.04 2.39 2.28 2a1cA15 GLN 14 HE21 -0.04 0.03 0.03 -0.04 6.97 6.94 2a1cA15 GLN 14 HE22 -0.02 -0.04 0.02 -0.04 7.69 7.61 2a1cA15 ARG 15 H -0.13 -0.00 0.18 -0.55 8.46 7.95 2a1cA15 ARG 15 HA -0.12 0.19 0.47 -0.75 4.34 4.13 2a1cA15 ARG 15 HB2 -0.07 -0.10 0.16 -0.04 1.90 1.85 2a1cA15 ARG 15 HB3 -0.06 -0.02 -0.02 -0.04 1.80 1.66 2a1cA15 ARG 15 HG2 -0.07 0.07 0.06 -0.04 1.67 1.68 2a1cA15 ARG 15 HG3 -0.05 -0.04 0.05 -0.04 1.67 1.59 2a1cA15 ARG 15 HD2 -0.06 0.08 0.02 -0.04 3.22 3.22 2a1cA15 ARG 15 HD3 -0.04 0.00 0.00 -0.04 3.22 3.14 2a1cA15 LYS 16 H -0.11 -0.03 0.01 -0.55 8.42 7.73 2a1cA15 LYS 16 HA -0.04 -0.04 0.33 -0.75 4.32 3.81 2a1cA15 LYS 16 HB2 -0.07 0.04 0.01 -0.04 1.87 1.81 2a1cA15 LYS 16 HB3 0.01 0.01 0.01 -0.04 1.79 1.77 2a1cA15 LYS 16 HG2 -0.06 -0.05 0.10 -0.04 1.46 1.41 2a1cA15 LYS 16 HG3 -0.02 0.02 0.04 -0.04 1.46 1.47 2a1cA15 LYS 16 HD2 -0.02 0.02 0.02 -0.04 1.69 1.68 2a1cA15 LYS 16 HD3 -0.02 0.01 0.05 -0.04 1.68 1.68 2a1cA15 LYS 16 HE2 -0.06 -0.10 0.06 -0.04 2.99 2.86 2a1cA15 LYS 16 HE3 -0.03 0.03 0.00 -0.04 2.99 2.95 2a1cA15 LYS 17 H 0.00 0.05 0.09 -0.55 8.42 8.01 2a1cA15 LYS 17 HA 0.04 -0.02 0.22 -0.75 4.32 3.80 2a1cA15 LYS 17 HB2 0.28 0.10 -0.46 -0.04 1.87 1.74 2a1cA15 LYS 17 HB3 0.25 0.02 0.06 -0.04 1.79 2.08 2a1cA15 LYS 17 HG2 0.08 -0.05 -0.02 -0.04 1.46 1.43 2a1cA15 LYS 17 HG3 0.14 -0.01 -0.06 -0.04 1.46 1.49 2a1cA15 LYS 17 HD2 0.09 0.01 0.01 -0.04 1.69 1.76 2a1cA15 LYS 17 HD3 0.06 0.01 0.04 -0.04 1.68 1.74 2a1cA15 LYS 17 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.97 2a1cA15 LYS 17 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98