============================================================================= 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 -5.488 -2.170 -1.532 -99.200 -91.000 PHE 8 1.000 0.468 3.592 -2.088 -99.200 -91.000 PHE 11 1.000 1.479 -4.287 -3.836 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a1cA4 GLU 1 HA 0.00 -0.09 0.19 -0.75 4.29 3.64 2a1cA4 GLU 1 HB2 -0.00 0.00 0.04 -0.04 2.09 2.09 2a1cA4 GLU 1 HB3 -0.00 -0.03 -0.13 -0.04 1.99 1.78 2a1cA4 GLU 1 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 2a1cA4 GLU 1 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 2a1cA4 MET 2 H 0.00 0.18 0.04 -0.55 8.47 8.15 2a1cA4 MET 2 HA -0.02 0.16 0.77 -0.75 4.52 4.68 2a1cA4 MET 2 HB2 -0.02 -0.04 -0.09 -0.04 2.15 1.96 2a1cA4 MET 2 HB3 -0.04 0.02 -0.14 -0.04 2.03 1.82 2a1cA4 MET 2 HG2 -0.04 -0.05 0.03 -0.04 2.63 2.53 2a1cA4 MET 2 HG3 -0.02 0.36 -0.25 -0.04 2.56 2.61 2a1cA4 MET 2 HE3 -0.01 0.02 -0.09 -0.04 2.10 1.98 2a1cA4 ARG 3 H -0.02 0.19 0.09 -0.55 8.46 8.17 2a1cA4 ARG 3 HA -0.01 0.08 0.37 -0.75 4.34 4.03 2a1cA4 ARG 3 HB2 -0.03 0.04 0.16 -0.04 1.90 2.03 2a1cA4 ARG 3 HB3 -0.04 -0.02 0.09 -0.04 1.80 1.79 2a1cA4 ARG 3 HG2 -0.04 -0.02 -0.01 -0.04 1.67 1.55 2a1cA4 ARG 3 HG3 -0.03 0.02 0.05 -0.04 1.67 1.67 2a1cA4 ARG 3 HD2 -0.03 0.02 0.01 -0.04 3.22 3.18 2a1cA4 ARG 3 HD3 -0.04 0.01 0.02 -0.04 3.22 3.17 2a1cA4 LEU 4 H -0.04 0.15 -0.07 -0.55 8.37 7.86 2a1cA4 LEU 4 HA 0.06 0.06 0.89 -0.75 4.35 4.61 2a1cA4 LEU 4 HB2 -0.04 0.00 0.10 -0.04 1.64 1.66 2a1cA4 LEU 4 HB3 -0.08 0.05 0.06 -0.04 1.64 1.63 2a1cA4 LEU 4 HG 0.16 0.06 -0.02 -0.04 1.64 1.79 2a1cA4 LEU 4 HD13 0.30 -0.01 -0.05 -0.04 0.93 1.13 2a1cA4 LEU 4 HD23 -0.11 0.00 -0.08 -0.04 0.89 0.66 2a1cA4 SER 5 H 0.15 -0.05 0.14 -0.55 8.46 8.15 2a1cA4 SER 5 HA 0.09 0.16 0.53 -0.75 4.49 4.51 2a1cA4 SER 5 HB2 0.00 0.13 0.04 -0.04 3.95 4.08 2a1cA4 SER 5 HB3 0.03 0.11 -0.24 -0.04 3.93 3.79 2a1cA4 LYS 6 H 0.11 0.27 0.20 -0.55 8.42 8.45 2a1cA4 LYS 6 HA 0.09 0.19 0.56 -0.75 4.32 4.41 2a1cA4 LYS 6 HB2 0.07 0.08 0.12 -0.04 1.87 2.10 2a1cA4 LYS 6 HB3 0.09 0.01 0.21 -0.04 1.79 2.07 2a1cA4 LYS 6 HG2 0.07 0.05 0.00 -0.04 1.46 1.54 2a1cA4 LYS 6 HG3 0.11 -0.00 -0.27 -0.04 1.46 1.25 2a1cA4 LYS 6 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.67 2a1cA4 LYS 6 HD3 0.05 0.01 0.09 -0.04 1.68 1.79 2a1cA4 LYS 6 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 2a1cA4 LYS 6 HE3 0.03 0.03 0.00 -0.04 2.99 3.01 2a1cA4 PHE 7 H 0.28 0.06 0.10 -0.55 8.34 8.23 2a1cA4 PHE 7 HA 0.06 0.20 0.52 -0.75 4.62 4.65 2a1cA4 PHE 7 HB2 0.04 0.07 0.11 -0.04 3.15 3.33 2a1cA4 PHE 7 HB3 0.07 -0.06 0.13 -0.04 3.06 3.16 2a1cA4 PHE 7 HD2 0.06 -0.01 -0.31 -0.04 7.28 6.97 2a1cA4 PHE 7 HE2 -0.06 0.02 -0.04 -0.04 7.38 7.26 2a1cA4 PHE 7 HZ -0.09 0.02 -0.03 -0.04 7.32 7.18 2a1cA4 PHE 8 H 0.41 -0.11 -0.47 -0.55 8.34 7.62 2a1cA4 PHE 8 HA 0.25 0.14 0.43 -0.75 4.62 4.68 2a1cA4 PHE 8 HB2 0.15 -0.13 -0.18 -0.04 3.15 2.94 2a1cA4 PHE 8 HB3 0.10 0.15 -0.01 -0.04 3.06 3.26 2a1cA4 PHE 8 HD2 0.10 -0.00 -0.10 -0.04 7.28 7.23 2a1cA4 PHE 8 HE2 0.06 0.02 -0.03 -0.04 7.38 7.39 2a1cA4 PHE 8 HZ 0.06 0.02 -0.02 -0.04 7.32 7.35 2a1cA4 ARG 9 H 0.24 0.52 -0.11 -0.55 8.46 8.56 2a1cA4 ARG 9 HA 0.04 0.04 0.51 -0.75 4.34 4.18 2a1cA4 ARG 9 HB2 0.13 0.21 0.19 -0.04 1.90 2.38 2a1cA4 ARG 9 HB3 0.05 0.06 -0.03 -0.04 1.80 1.84 2a1cA4 ARG 9 HG2 0.05 0.05 0.04 -0.04 1.67 1.76 2a1cA4 ARG 9 HG3 0.11 -0.04 0.03 -0.04 1.67 1.73 2a1cA4 ARG 9 HD2 0.08 0.01 0.01 -0.04 3.22 3.29 2a1cA4 ARG 9 HD3 0.08 0.01 -0.00 -0.04 3.22 3.27 2a1cA4 ASP 10 H 0.03 0.11 -0.59 -0.55 8.40 7.40 2a1cA4 ASP 10 HA -0.03 0.08 0.36 -0.75 4.63 4.29 2a1cA4 ASP 10 HB2 -0.06 0.05 0.27 -0.04 2.71 2.92 2a1cA4 ASP 10 HB3 -0.20 0.02 -0.05 -0.04 2.70 2.43 2a1cA4 PHE 11 H -0.01 0.05 -0.74 -0.55 8.34 7.08 2a1cA4 PHE 11 HA -0.16 0.21 0.87 -0.75 4.62 4.80 2a1cA4 PHE 11 HB2 -0.30 0.01 -0.06 -0.04 3.15 2.76 2a1cA4 PHE 11 HB3 -0.30 0.08 0.09 -0.04 3.06 2.88 2a1cA4 PHE 11 HD2 -0.19 0.03 -0.07 -0.04 7.28 7.00 2a1cA4 PHE 11 HE2 -0.09 -0.01 -0.04 -0.04 7.38 7.20 2a1cA4 PHE 11 HZ -0.05 -0.02 -0.03 -0.04 7.32 7.18 2a1cA4 ILE 12 H -0.04 0.74 0.27 -0.55 8.25 8.68 2a1cA4 ILE 12 HA -0.25 0.00 0.38 -0.75 4.18 3.56 2a1cA4 ILE 12 HB -0.20 -0.01 0.09 -0.04 1.89 1.73 2a1cA4 ILE 12 HG12 -0.49 -0.02 0.13 -0.04 1.49 1.07 2a1cA4 ILE 12 HG13 -2.17 -0.12 -0.04 -0.04 1.21 -1.16 2a1cA4 ILE 12 HG23 -0.05 -0.00 -0.15 -0.04 0.93 0.69 2a1cA4 ILE 12 HD13 -0.27 -0.01 0.02 -0.04 0.88 0.58 2a1cA4 LEU 13 H -0.11 0.23 -0.31 -0.55 8.37 7.64 2a1cA4 LEU 13 HA -0.08 -0.06 0.32 -0.75 4.35 3.77 2a1cA4 LEU 13 HB2 -0.05 -0.02 0.09 -0.04 1.64 1.61 2a1cA4 LEU 13 HB3 -0.05 0.11 0.14 -0.04 1.64 1.80 2a1cA4 LEU 13 HG -0.10 0.33 -0.34 -0.04 1.64 1.50 2a1cA4 LEU 13 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.76 2a1cA4 LEU 13 HD23 -0.11 -0.13 -0.41 -0.04 0.89 0.20 2a1cA4 GLN 14 H -0.32 0.52 -0.66 -0.55 8.47 7.46 2a1cA4 GLN 14 HA -0.36 -0.01 0.30 -0.75 4.36 3.53 2a1cA4 GLN 14 HB2 -0.24 0.23 -0.21 -0.04 2.15 1.88 2a1cA4 GLN 14 HB3 -0.16 -0.07 0.04 -0.04 2.02 1.79 2a1cA4 GLN 14 HG2 -0.36 0.01 0.13 -0.04 2.40 2.13 2a1cA4 GLN 14 HG3 -0.28 0.00 0.05 -0.04 2.39 2.11 2a1cA4 GLN 14 HE21 -0.11 0.04 0.03 -0.04 6.97 6.89 2a1cA4 GLN 14 HE22 -0.08 -0.04 0.04 -0.04 7.69 7.58 2a1cA4 ARG 15 H -0.14 0.01 0.14 -0.55 8.46 7.92 2a1cA4 ARG 15 HA -0.08 0.07 0.34 -0.75 4.34 3.92 2a1cA4 ARG 15 HB2 -0.08 -0.05 0.18 -0.04 1.90 1.92 2a1cA4 ARG 15 HB3 -0.05 -0.02 -0.03 -0.04 1.80 1.66 2a1cA4 ARG 15 HG2 -0.06 0.03 0.04 -0.04 1.67 1.64 2a1cA4 ARG 15 HG3 -0.05 -0.02 0.04 -0.04 1.67 1.60 2a1cA4 ARG 15 HD2 -0.03 -0.01 -0.00 -0.04 3.22 3.13 2a1cA4 ARG 15 HD3 -0.04 -0.03 -0.03 -0.04 3.22 3.09 2a1cA4 LYS 16 H -0.07 -0.04 -0.02 -0.55 8.42 7.73 2a1cA4 LYS 16 HA -0.04 -0.10 0.33 -0.75 4.32 3.76 2a1cA4 LYS 16 HB2 -0.06 0.02 0.08 -0.04 1.87 1.86 2a1cA4 LYS 16 HB3 -0.04 0.05 -0.05 -0.04 1.79 1.71 2a1cA4 LYS 16 HG2 -0.03 0.01 0.03 -0.04 1.46 1.42 2a1cA4 LYS 16 HG3 -0.03 -0.03 0.06 -0.04 1.46 1.43 2a1cA4 LYS 16 HD2 -0.03 0.00 0.03 -0.04 1.69 1.64 2a1cA4 LYS 16 HD3 -0.05 -0.07 0.05 -0.04 1.68 1.57 2a1cA4 LYS 16 HE2 -0.07 -0.07 0.08 -0.04 2.99 2.89 2a1cA4 LYS 16 HE3 -0.05 0.06 0.04 -0.04 2.99 2.99 2a1cA4 LYS 17 H -0.03 0.00 0.10 -0.55 8.42 7.94 2a1cA4 LYS 17 HA -0.02 -0.04 0.23 -0.75 4.32 3.73 2a1cA4 LYS 17 HB2 -0.03 0.26 -0.20 -0.04 1.87 1.85 2a1cA4 LYS 17 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.78 2a1cA4 LYS 17 HG2 -0.02 -0.09 -0.02 -0.04 1.46 1.29 2a1cA4 LYS 17 HG3 -0.02 0.01 -0.08 -0.04 1.46 1.33 2a1cA4 LYS 17 HD2 -0.01 0.02 0.04 -0.04 1.69 1.69 2a1cA4 LYS 17 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.61 2a1cA4 LYS 17 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2a1cA4 LYS 17 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96