============================================================================= 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 -5.589 -1.900 -1.718 -99.200 -91.000 PHE 8 1.000 0.424 3.656 -2.178 -99.200 -91.000 PHE 11 1.000 1.391 -4.440 -3.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a1cA13 GLU 1 HA -0.01 -0.16 0.08 -0.75 4.29 3.45 2a1cA13 GLU 1 HB2 0.00 0.04 0.06 -0.04 2.09 2.15 2a1cA13 GLU 1 HB3 0.00 0.02 0.04 -0.04 1.99 2.01 2a1cA13 GLU 1 HG2 0.02 -0.09 -0.04 -0.04 2.34 2.19 2a1cA13 GLU 1 HG3 0.01 -0.00 -0.00 -0.04 2.34 2.30 2a1cA13 MET 2 H -0.04 0.04 0.04 -0.55 8.47 7.97 2a1cA13 MET 2 HA -0.02 0.24 0.79 -0.75 4.52 4.77 2a1cA13 MET 2 HB2 -0.05 -0.05 0.12 -0.04 2.15 2.13 2a1cA13 MET 2 HB3 -0.04 -0.00 -0.02 -0.04 2.03 1.93 2a1cA13 MET 2 HG2 -0.02 0.04 0.02 -0.04 2.63 2.63 2a1cA13 MET 2 HG3 -0.03 0.05 -0.07 -0.04 2.56 2.46 2a1cA13 MET 2 HE3 -0.02 0.00 0.00 -0.04 2.10 2.04 2a1cA13 ARG 3 H -0.03 -0.04 -0.09 -0.55 8.46 7.75 2a1cA13 ARG 3 HA -0.01 0.16 0.40 -0.75 4.34 4.13 2a1cA13 ARG 3 HB2 -0.03 0.12 -0.35 -0.04 1.90 1.60 2a1cA13 ARG 3 HB3 -0.04 -0.08 0.02 -0.04 1.80 1.67 2a1cA13 ARG 3 HG2 -0.04 -0.06 -0.03 -0.04 1.67 1.50 2a1cA13 ARG 3 HG3 -0.02 0.08 0.13 -0.04 1.67 1.82 2a1cA13 ARG 3 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.10 2a1cA13 ARG 3 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.11 2a1cA13 LEU 4 H -0.05 0.21 0.11 -0.55 8.37 8.09 2a1cA13 LEU 4 HA 0.08 0.08 0.88 -0.75 4.35 4.64 2a1cA13 LEU 4 HB2 -0.04 0.04 0.16 -0.04 1.64 1.76 2a1cA13 LEU 4 HB3 0.05 0.04 0.09 -0.04 1.64 1.79 2a1cA13 LEU 4 HG 0.19 0.08 -0.02 -0.04 1.64 1.86 2a1cA13 LEU 4 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.96 2a1cA13 LEU 4 HD23 -0.08 0.00 -0.09 -0.04 0.89 0.68 2a1cA13 SER 5 H 0.14 0.05 0.18 -0.55 8.46 8.28 2a1cA13 SER 5 HA 0.11 0.26 0.82 -0.75 4.49 4.93 2a1cA13 SER 5 HB2 0.01 0.13 -0.03 -0.04 3.95 4.02 2a1cA13 SER 5 HB3 0.04 -0.02 -0.07 -0.04 3.93 3.84 2a1cA13 LYS 6 H 0.11 0.21 0.20 -0.55 8.42 8.39 2a1cA13 LYS 6 HA 0.09 0.19 0.52 -0.75 4.32 4.37 2a1cA13 LYS 6 HB2 0.08 0.03 0.18 -0.04 1.87 2.11 2a1cA13 LYS 6 HB3 0.11 0.05 0.06 -0.04 1.79 1.97 2a1cA13 LYS 6 HG2 0.05 0.02 0.05 -0.04 1.46 1.55 2a1cA13 LYS 6 HG3 0.05 0.05 0.03 -0.04 1.46 1.55 2a1cA13 LYS 6 HD2 0.06 -0.05 0.10 -0.04 1.69 1.76 2a1cA13 LYS 6 HD3 0.04 0.05 0.02 -0.04 1.68 1.75 2a1cA13 LYS 6 HE2 0.05 0.02 -0.02 -0.04 2.99 3.00 2a1cA13 LYS 6 HE3 0.07 -0.03 -0.14 -0.04 2.99 2.85 2a1cA13 PHE 7 H 0.28 0.03 0.06 -0.55 8.34 8.17 2a1cA13 PHE 7 HA 0.07 0.21 0.52 -0.75 4.62 4.66 2a1cA13 PHE 7 HB2 0.05 0.06 0.09 -0.04 3.15 3.31 2a1cA13 PHE 7 HB3 0.08 -0.08 0.10 -0.04 3.06 3.12 2a1cA13 PHE 7 HD2 0.07 -0.01 -0.33 -0.04 7.28 6.97 2a1cA13 PHE 7 HE2 -0.03 0.03 -0.05 -0.04 7.38 7.29 2a1cA13 PHE 7 HZ -0.09 0.03 -0.03 -0.04 7.32 7.19 2a1cA13 PHE 8 H 0.42 -0.13 -0.47 -0.55 8.34 7.61 2a1cA13 PHE 8 HA 0.28 0.17 0.44 -0.75 4.62 4.76 2a1cA13 PHE 8 HB2 0.16 -0.19 -0.30 -0.04 3.15 2.78 2a1cA13 PHE 8 HB3 0.11 0.10 -0.10 -0.04 3.06 3.12 2a1cA13 PHE 8 HD2 0.11 -0.02 -0.09 -0.04 7.28 7.24 2a1cA13 PHE 8 HE2 0.07 0.02 -0.01 -0.04 7.38 7.42 2a1cA13 PHE 8 HZ 0.06 0.02 0.00 -0.04 7.32 7.37 2a1cA13 ARG 9 H 0.24 0.64 -0.07 -0.55 8.46 8.72 2a1cA13 ARG 9 HA 0.04 0.07 0.54 -0.75 4.34 4.23 2a1cA13 ARG 9 HB2 0.13 0.28 0.20 -0.04 1.90 2.47 2a1cA13 ARG 9 HB3 0.06 0.02 -0.03 -0.04 1.80 1.81 2a1cA13 ARG 9 HG2 0.06 0.02 0.03 -0.04 1.67 1.73 2a1cA13 ARG 9 HG3 0.08 -0.02 0.05 -0.04 1.67 1.74 2a1cA13 ARG 9 HD2 0.15 0.04 0.06 -0.04 3.22 3.43 2a1cA13 ARG 9 HD3 0.09 0.01 0.01 -0.04 3.22 3.29 2a1cA13 ASP 10 H 0.05 0.12 -0.58 -0.55 8.40 7.44 2a1cA13 ASP 10 HA -0.01 0.05 0.36 -0.75 4.63 4.28 2a1cA13 ASP 10 HB2 -0.06 -0.08 0.25 -0.04 2.71 2.78 2a1cA13 ASP 10 HB3 -0.11 -0.02 -0.01 -0.04 2.70 2.52 2a1cA13 PHE 11 H -0.01 0.03 -0.77 -0.55 8.34 7.04 2a1cA13 PHE 11 HA -0.14 0.18 0.88 -0.75 4.62 4.79 2a1cA13 PHE 11 HB2 -0.29 -0.01 -0.07 -0.04 3.15 2.73 2a1cA13 PHE 11 HB3 -0.30 0.08 0.08 -0.04 3.06 2.88 2a1cA13 PHE 11 HD2 -0.18 -0.02 -0.03 -0.04 7.28 7.01 2a1cA13 PHE 11 HE2 -0.09 -0.06 -0.09 -0.04 7.38 7.10 2a1cA13 PHE 11 HZ -0.06 0.04 -0.23 -0.04 7.32 7.03 2a1cA13 ILE 12 H -0.14 0.67 0.25 -0.55 8.25 8.48 2a1cA13 ILE 12 HA -0.51 0.11 0.41 -0.75 4.18 3.42 2a1cA13 ILE 12 HB -0.20 -0.07 0.13 -0.04 1.89 1.70 2a1cA13 ILE 12 HG12 -0.63 0.05 0.18 -0.04 1.49 1.05 2a1cA13 ILE 12 HG13 -1.85 -0.14 -0.02 -0.04 1.21 -0.85 2a1cA13 ILE 12 HG23 -0.10 -0.01 -0.09 -0.04 0.93 0.70 2a1cA13 ILE 12 HD13 -0.34 -0.01 0.04 -0.04 0.88 0.54 2a1cA13 LEU 13 H -0.13 0.21 -0.31 -0.55 8.37 7.60 2a1cA13 LEU 13 HA -0.09 -0.03 0.29 -0.75 4.35 3.77 2a1cA13 LEU 13 HB2 -0.05 -0.09 0.06 -0.04 1.64 1.52 2a1cA13 LEU 13 HB3 -0.05 0.19 0.13 -0.04 1.64 1.87 2a1cA13 LEU 13 HG -0.08 -0.04 -0.38 -0.04 1.64 1.10 2a1cA13 LEU 13 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.78 2a1cA13 LEU 13 HD23 -0.09 -0.08 -0.39 -0.04 0.89 0.29 2a1cA13 GLN 14 H -0.31 0.60 -0.66 -0.55 8.47 7.56 2a1cA13 GLN 14 HA -0.14 -0.04 0.56 -0.75 4.36 3.98 2a1cA13 GLN 14 HB2 -0.28 0.13 0.14 -0.04 2.15 2.10 2a1cA13 GLN 14 HB3 -0.36 -0.06 -0.03 -0.04 2.02 1.53 2a1cA13 GLN 14 HG2 -0.09 0.01 0.03 -0.04 2.40 2.30 2a1cA13 GLN 14 HG3 -0.07 -0.03 0.05 -0.04 2.39 2.30 2a1cA13 GLN 14 HE21 -0.07 0.09 0.06 -0.04 6.97 7.01 2a1cA13 GLN 14 HE22 -0.06 -0.02 0.10 -0.04 7.69 7.68 2a1cA13 ARG 15 H -0.12 0.02 0.17 -0.55 8.46 7.98 2a1cA13 ARG 15 HA -0.11 0.12 0.35 -0.75 4.34 3.95 2a1cA13 ARG 15 HB2 -0.07 -0.09 0.16 -0.04 1.90 1.86 2a1cA13 ARG 15 HB3 -0.06 -0.02 -0.03 -0.04 1.80 1.65 2a1cA13 ARG 15 HG2 -0.04 -0.03 0.04 -0.04 1.67 1.60 2a1cA13 ARG 15 HG3 -0.06 0.05 0.06 -0.04 1.67 1.68 2a1cA13 ARG 15 HD2 -0.06 -0.06 0.14 -0.04 3.22 3.19 2a1cA13 ARG 15 HD3 -0.04 -0.02 0.06 -0.04 3.22 3.17 2a1cA13 LYS 16 H -0.13 -0.05 -0.12 -0.55 8.42 7.58 2a1cA13 LYS 16 HA -0.04 -0.06 0.31 -0.75 4.32 3.77 2a1cA13 LYS 16 HB2 -0.08 0.05 -0.03 -0.04 1.87 1.77 2a1cA13 LYS 16 HB3 0.07 0.02 -0.00 -0.04 1.79 1.84 2a1cA13 LYS 16 HG2 -0.05 -0.06 0.07 -0.04 1.46 1.38 2a1cA13 LYS 16 HG3 0.03 0.02 0.02 -0.04 1.46 1.49 2a1cA13 LYS 16 HD2 0.00 0.01 0.02 -0.04 1.69 1.67 2a1cA13 LYS 16 HD3 -0.00 0.02 0.04 -0.04 1.68 1.69 2a1cA13 LYS 16 HE2 -0.05 -0.09 0.04 -0.04 2.99 2.84 2a1cA13 LYS 16 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 2a1cA13 LYS 17 H 0.00 0.03 0.09 -0.55 8.42 7.98 2a1cA13 LYS 17 HA -0.05 0.25 0.32 -0.75 4.32 4.10 2a1cA13 LYS 17 HB2 0.03 -0.05 0.11 -0.04 1.87 1.92 2a1cA13 LYS 17 HB3 0.04 -0.01 0.08 -0.04 1.79 1.86 2a1cA13 LYS 17 HG2 -0.02 0.07 0.03 -0.04 1.46 1.50 2a1cA13 LYS 17 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 2a1cA13 LYS 17 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 2a1cA13 LYS 17 HD3 -0.02 0.11 0.04 -0.04 1.68 1.76 2a1cA13 LYS 17 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 2a1cA13 LYS 17 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92