============================================================================= 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 -5.249 -2.411 -1.570 -99.200 -91.000 PHE 8 1.000 0.246 3.760 -2.204 -99.200 -91.000 PHE 11 1.000 0.568 -3.805 -4.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a1cA16 GLU 1 HA 0.01 -0.09 0.19 -0.75 4.29 3.64 2a1cA16 GLU 1 HB2 0.00 0.01 0.03 -0.04 2.09 2.09 2a1cA16 GLU 1 HB3 0.00 -0.01 0.01 -0.04 1.99 1.95 2a1cA16 GLU 1 HG2 0.00 -0.01 -0.13 -0.04 2.34 2.15 2a1cA16 GLU 1 HG3 0.01 -0.07 -0.10 -0.04 2.34 2.14 2a1cA16 MET 2 H 0.01 0.17 0.01 -0.55 8.47 8.12 2a1cA16 MET 2 HA -0.00 0.14 0.68 -0.75 4.52 4.58 2a1cA16 MET 2 HB2 0.00 -0.01 -0.20 -0.04 2.15 1.91 2a1cA16 MET 2 HB3 -0.00 -0.07 -0.29 -0.04 2.03 1.62 2a1cA16 MET 2 HG2 -0.02 0.00 0.13 -0.04 2.63 2.70 2a1cA16 MET 2 HG3 -0.01 0.09 -0.09 -0.04 2.56 2.50 2a1cA16 MET 2 HE3 -0.04 0.01 0.01 -0.04 2.10 2.03 2a1cA16 ARG 3 H -0.01 0.19 0.06 -0.55 8.46 8.16 2a1cA16 ARG 3 HA -0.00 0.07 0.35 -0.75 4.34 4.00 2a1cA16 ARG 3 HB2 -0.01 -0.06 0.17 -0.04 1.90 1.96 2a1cA16 ARG 3 HB3 -0.01 0.04 0.03 -0.04 1.80 1.81 2a1cA16 ARG 3 HG2 -0.01 0.02 0.06 -0.04 1.67 1.69 2a1cA16 ARG 3 HG3 -0.01 0.01 0.09 -0.04 1.67 1.72 2a1cA16 ARG 3 HD2 -0.01 0.00 0.03 -0.04 3.22 3.20 2a1cA16 ARG 3 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 2a1cA16 LEU 4 H 0.00 0.17 -0.06 -0.55 8.37 7.93 2a1cA16 LEU 4 HA 0.10 0.08 0.97 -0.75 4.35 4.75 2a1cA16 LEU 4 HB2 0.04 0.00 0.08 -0.04 1.64 1.72 2a1cA16 LEU 4 HB3 0.11 0.05 0.06 -0.04 1.64 1.82 2a1cA16 LEU 4 HG 0.23 0.06 -0.03 -0.04 1.64 1.86 2a1cA16 LEU 4 HD13 0.29 -0.02 -0.03 -0.04 0.93 1.13 2a1cA16 LEU 4 HD23 -0.08 0.00 -0.10 -0.04 0.89 0.67 2a1cA16 SER 5 H 0.16 -0.05 0.13 -0.55 8.46 8.15 2a1cA16 SER 5 HA 0.06 0.17 0.53 -0.75 4.49 4.50 2a1cA16 SER 5 HB2 -0.01 0.13 0.03 -0.04 3.95 4.06 2a1cA16 SER 5 HB3 0.03 0.05 -0.25 -0.04 3.93 3.73 2a1cA16 LYS 6 H 0.11 0.28 0.20 -0.55 8.42 8.45 2a1cA16 LYS 6 HA 0.09 0.19 0.57 -0.75 4.32 4.41 2a1cA16 LYS 6 HB2 0.07 0.06 0.16 -0.04 1.87 2.13 2a1cA16 LYS 6 HB3 0.11 0.03 0.13 -0.04 1.79 2.02 2a1cA16 LYS 6 HG2 0.05 0.03 0.06 -0.04 1.46 1.57 2a1cA16 LYS 6 HG3 0.06 0.05 0.03 -0.04 1.46 1.55 2a1cA16 LYS 6 HD2 0.08 -0.01 -0.28 -0.04 1.69 1.43 2a1cA16 LYS 6 HD3 0.06 -0.03 0.14 -0.04 1.68 1.81 2a1cA16 LYS 6 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 2a1cA16 LYS 6 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 2a1cA16 PHE 7 H 0.29 0.08 0.11 -0.55 8.34 8.26 2a1cA16 PHE 7 HA 0.07 0.19 0.53 -0.75 4.62 4.66 2a1cA16 PHE 7 HB2 0.04 0.07 0.11 -0.04 3.15 3.34 2a1cA16 PHE 7 HB3 0.08 -0.05 0.13 -0.04 3.06 3.18 2a1cA16 PHE 7 HD2 0.05 -0.01 -0.32 -0.04 7.28 6.96 2a1cA16 PHE 7 HE2 -0.12 0.03 -0.04 -0.04 7.38 7.21 2a1cA16 PHE 7 HZ -0.23 0.04 -0.02 -0.04 7.32 7.06 2a1cA16 PHE 8 H 0.43 -0.10 -0.45 -0.55 8.34 7.67 2a1cA16 PHE 8 HA 0.33 0.18 0.42 -0.75 4.62 4.80 2a1cA16 PHE 8 HB2 0.18 -0.12 -0.18 -0.04 3.15 2.98 2a1cA16 PHE 8 HB3 0.11 0.12 -0.08 -0.04 3.06 3.17 2a1cA16 PHE 8 HD2 0.10 -0.02 -0.20 -0.04 7.28 7.12 2a1cA16 PHE 8 HE2 0.06 0.01 -0.04 -0.04 7.38 7.37 2a1cA16 PHE 8 HZ 0.05 0.02 -0.02 -0.04 7.32 7.33 2a1cA16 ARG 9 H 0.25 0.43 -0.21 -0.55 8.46 8.38 2a1cA16 ARG 9 HA 0.12 0.12 0.65 -0.75 4.34 4.47 2a1cA16 ARG 9 HB2 0.13 0.28 0.20 -0.04 1.90 2.48 2a1cA16 ARG 9 HB3 0.07 0.02 -0.01 -0.04 1.80 1.84 2a1cA16 ARG 9 HG2 0.06 0.01 0.04 -0.04 1.67 1.74 2a1cA16 ARG 9 HG3 0.12 -0.02 0.07 -0.04 1.67 1.79 2a1cA16 ARG 9 HD2 0.10 0.07 0.04 -0.04 3.22 3.39 2a1cA16 ARG 9 HD3 0.07 0.00 0.00 -0.04 3.22 3.25 2a1cA16 ASP 10 H 0.05 0.16 -0.41 -0.55 8.40 7.65 2a1cA16 ASP 10 HA -0.02 0.09 0.51 -0.75 4.63 4.46 2a1cA16 ASP 10 HB2 0.00 0.15 0.19 -0.04 2.71 3.01 2a1cA16 ASP 10 HB3 -0.11 -0.02 0.14 -0.04 2.70 2.66 2a1cA16 PHE 11 H -0.03 0.04 -0.59 -0.55 8.34 7.21 2a1cA16 PHE 11 HA -0.20 0.19 0.87 -0.75 4.62 4.74 2a1cA16 PHE 11 HB2 -0.53 -0.04 0.01 -0.04 3.15 2.55 2a1cA16 PHE 11 HB3 -0.40 0.13 0.12 -0.04 3.06 2.87 2a1cA16 PHE 11 HD2 -0.20 -0.02 0.02 -0.04 7.28 7.03 2a1cA16 PHE 11 HE2 -0.09 -0.02 -0.00 -0.04 7.38 7.22 2a1cA16 PHE 11 HZ -0.06 -0.00 0.00 -0.04 7.32 7.22 2a1cA16 ILE 12 H -0.14 -0.00 -0.16 -0.55 8.25 7.39 2a1cA16 ILE 12 HA -0.54 0.20 0.62 -0.75 4.18 3.71 2a1cA16 ILE 12 HB -0.07 -0.05 0.28 -0.04 1.89 2.01 2a1cA16 ILE 12 HG12 -0.56 -0.04 0.03 -0.04 1.49 0.87 2a1cA16 ILE 12 HG13 -0.76 -0.12 -0.01 -0.04 1.21 0.28 2a1cA16 ILE 12 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 2a1cA16 ILE 12 HD13 -0.30 -0.01 0.00 -0.04 0.88 0.54 2a1cA16 LEU 13 H -0.09 0.36 -0.06 -0.55 8.37 8.03 2a1cA16 LEU 13 HA -0.06 -0.00 0.29 -0.75 4.35 3.83 2a1cA16 LEU 13 HB2 -0.03 -0.08 0.10 -0.04 1.64 1.59 2a1cA16 LEU 13 HB3 -0.03 0.25 0.20 -0.04 1.64 2.02 2a1cA16 LEU 13 HG -0.05 -0.04 -0.36 -0.04 1.64 1.15 2a1cA16 LEU 13 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 2a1cA16 LEU 13 HD23 -0.06 -0.11 -0.22 -0.04 0.89 0.46 2a1cA16 GLN 14 H -0.18 0.06 -1.13 -0.55 8.47 6.67 2a1cA16 GLN 14 HA -0.08 -0.02 0.61 -0.75 4.36 4.12 2a1cA16 GLN 14 HB2 -0.14 0.11 -0.02 -0.04 2.15 2.07 2a1cA16 GLN 14 HB3 -0.10 0.02 -0.02 -0.04 2.02 1.88 2a1cA16 GLN 14 HG2 -0.05 -0.02 -0.11 -0.04 2.40 2.17 2a1cA16 GLN 14 HG3 -0.03 0.01 -0.01 -0.04 2.39 2.32 2a1cA16 GLN 14 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.94 2a1cA16 GLN 14 HE22 -0.02 -0.05 0.00 -0.04 7.69 7.58 2a1cA16 ARG 15 H -0.07 0.11 0.19 -0.55 8.46 8.14 2a1cA16 ARG 15 HA -0.11 0.17 0.39 -0.75 4.34 4.04 2a1cA16 ARG 15 HB2 -0.05 -0.06 0.14 -0.04 1.90 1.89 2a1cA16 ARG 15 HB3 -0.05 -0.05 -0.05 -0.04 1.80 1.61 2a1cA16 ARG 15 HG2 -0.07 0.11 -0.02 -0.04 1.67 1.66 2a1cA16 ARG 15 HG3 -0.04 -0.01 0.04 -0.04 1.67 1.61 2a1cA16 ARG 15 HD2 -0.03 -0.03 0.00 -0.04 3.22 3.12 2a1cA16 ARG 15 HD3 -0.04 -0.05 -0.00 -0.04 3.22 3.09 2a1cA16 LYS 16 H -0.06 -0.03 -0.12 -0.55 8.42 7.66 2a1cA16 LYS 16 HA -0.03 -0.05 0.32 -0.75 4.32 3.80 2a1cA16 LYS 16 HB2 -0.03 0.05 -0.01 -0.04 1.87 1.84 2a1cA16 LYS 16 HB3 -0.02 -0.02 0.00 -0.04 1.79 1.72 2a1cA16 LYS 16 HG2 -0.03 -0.04 0.07 -0.04 1.46 1.42 2a1cA16 LYS 16 HG3 -0.02 0.02 0.02 -0.04 1.46 1.45 2a1cA16 LYS 16 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 2a1cA16 LYS 16 HD3 -0.02 0.00 0.04 -0.04 1.68 1.66 2a1cA16 LYS 16 HE2 -0.04 -0.08 0.05 -0.04 2.99 2.88 2a1cA16 LYS 16 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.95 2a1cA16 LYS 17 H -0.02 0.04 0.10 -0.55 8.42 7.98 2a1cA16 LYS 17 HA -0.02 0.22 0.29 -0.75 4.32 4.05 2a1cA16 LYS 17 HB2 -0.00 -0.05 0.11 -0.04 1.87 1.89 2a1cA16 LYS 17 HB3 0.00 0.00 0.09 -0.04 1.79 1.84 2a1cA16 LYS 17 HG2 -0.02 0.03 0.06 -0.04 1.46 1.49 2a1cA16 LYS 17 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.41 2a1cA16 LYS 17 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 2a1cA16 LYS 17 HD3 -0.02 0.07 0.04 -0.04 1.68 1.73 2a1cA16 LYS 17 HE2 -0.03 0.04 0.00 -0.04 2.99 2.97 2a1cA16 LYS 17 HE3 -0.02 -0.06 0.01 -0.04 2.99 2.88