============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 6 1.000 0.059 3.202 8.849 -99.200 -91.000 HIS 9 0.900 -8.869 2.945 10.196 -99.200 -91.000 PHE 18 1.000 1.679 7.335 23.669 -99.200 -91.000 HIS 20 0.900 8.837 12.912 17.114 -99.200 -91.000 PHE 25 1.000 9.577 15.458 24.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ds2A1 ARG 4 HA 0.02 0.05 0.19 -0.75 4.34 3.84 2ds2A1 ARG 4 HB2 0.01 0.11 0.08 -0.04 1.90 2.06 2ds2A1 ARG 4 HB3 0.02 -0.09 0.02 -0.04 1.80 1.70 2ds2A1 ARG 4 HG2 0.02 -0.34 0.12 -0.04 1.67 1.43 2ds2A1 ARG 4 HG3 0.01 0.09 0.13 -0.04 1.67 1.85 2ds2A1 ARG 4 HD2 0.01 0.09 0.04 -0.04 3.22 3.31 2ds2A1 ARG 4 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 2ds2A1 CYS 5 H 0.02 0.18 0.13 -0.55 8.50 8.28 2ds2A1 CYS 5 HA 0.05 0.12 0.45 -0.75 4.58 4.45 2ds2A1 CYS 5 HB2 0.01 -0.02 0.13 -0.04 2.97 3.05 2ds2A1 CYS 5 HB3 0.02 0.05 0.02 -0.04 2.97 3.02 2ds2A1 GLN 6 H 0.03 0.11 -0.09 -0.55 8.47 7.97 2ds2A1 GLN 6 HA 0.08 0.09 0.40 -0.75 4.36 4.17 2ds2A1 GLN 6 HB2 0.01 0.02 0.09 -0.04 2.15 2.22 2ds2A1 GLN 6 HB3 0.03 0.01 0.02 -0.04 2.02 2.04 2ds2A1 GLN 6 HG2 0.03 0.04 -0.01 -0.04 2.40 2.41 2ds2A1 GLN 6 HG3 0.07 0.01 -0.14 -0.04 2.39 2.30 2ds2A1 GLN 6 HE21 -0.12 0.03 0.01 -0.04 6.97 6.84 2ds2A1 GLN 6 HE22 -0.04 0.00 0.01 -0.04 7.69 7.62 2ds2A1 ARG 7 H 0.05 0.13 -0.55 -0.55 8.46 7.54 2ds2A1 ARG 7 HA 0.03 0.04 0.43 -0.75 4.34 4.09 2ds2A1 ARG 7 HB2 0.02 -0.05 0.07 -0.04 1.90 1.89 2ds2A1 ARG 7 HB3 0.02 0.31 0.12 -0.04 1.80 2.21 2ds2A1 ARG 7 HG2 -0.00 0.04 -0.00 -0.04 1.67 1.66 2ds2A1 ARG 7 HG3 -0.02 -0.02 -0.14 -0.04 1.67 1.45 2ds2A1 ARG 7 HD2 0.00 -0.06 0.10 -0.04 3.22 3.22 2ds2A1 ARG 7 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 2ds2A1 GLN 8 H 0.06 0.48 -0.03 -0.55 8.47 8.44 2ds2A1 GLN 8 HA -0.05 0.03 0.38 -0.75 4.36 3.97 2ds2A1 GLN 8 HB2 0.12 0.07 0.15 -0.04 2.15 2.44 2ds2A1 GLN 8 HB3 0.23 -0.03 -0.01 -0.04 2.02 2.17 2ds2A1 GLN 8 HG2 0.07 -0.02 0.02 -0.04 2.40 2.42 2ds2A1 GLN 8 HG3 0.05 0.14 0.04 -0.04 2.39 2.58 2ds2A1 GLN 8 HE21 0.05 -0.02 -0.03 -0.04 6.97 6.93 2ds2A1 GLN 8 HE22 0.05 0.02 -0.03 -0.04 7.69 7.69 2ds2A1 PHE 9 H 0.23 0.46 -0.30 -0.55 8.34 8.17 2ds2A1 PHE 9 HA 0.08 0.02 0.34 -0.75 4.62 4.31 2ds2A1 PHE 9 HB2 0.03 0.02 0.07 -0.04 3.15 3.23 2ds2A1 PHE 9 HB3 0.02 0.16 0.16 -0.04 3.06 3.35 2ds2A1 PHE 9 HD2 0.02 0.01 -0.06 -0.04 7.28 7.22 2ds2A1 PHE 9 HE2 0.02 0.03 -0.12 -0.04 7.38 7.27 2ds2A1 PHE 9 HZ 0.01 0.07 -0.01 -0.04 7.32 7.35 2ds2A1 LEU 10 H 0.11 0.48 -0.13 -0.55 8.37 8.28 2ds2A1 LEU 10 HA -0.24 -0.04 0.42 -0.75 4.35 3.75 2ds2A1 LEU 10 HB2 -0.00 0.14 0.17 -0.04 1.64 1.91 2ds2A1 LEU 10 HB3 -0.04 -0.04 0.03 -0.04 1.64 1.56 2ds2A1 LEU 10 HG 0.17 0.16 0.12 -0.04 1.64 2.05 2ds2A1 LEU 10 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 2ds2A1 LEU 10 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 2ds2A1 GLN 11 H -0.11 0.60 -0.14 -0.55 8.47 8.27 2ds2A1 GLN 11 HA -0.14 0.05 0.51 -0.75 4.36 4.02 2ds2A1 GLN 11 HB2 -0.30 0.06 0.09 -0.04 2.15 1.97 2ds2A1 GLN 11 HB3 -0.28 -0.04 0.14 -0.04 2.02 1.80 2ds2A1 GLN 11 HG2 -0.09 -0.04 0.04 -0.04 2.40 2.26 2ds2A1 GLN 11 HG3 -0.08 0.10 0.05 -0.04 2.39 2.41 2ds2A1 GLN 11 HE21 -0.06 -0.02 -0.01 -0.04 6.97 6.84 2ds2A1 GLN 11 HE22 -0.11 -0.01 0.03 -0.04 7.69 7.56 2ds2A1 HIS 12 H -0.13 0.34 -0.71 -0.55 8.41 7.37 2ds2A1 HIS 12 HA -0.05 0.18 0.87 -0.75 4.63 4.88 2ds2A1 HIS 12 HB2 -0.06 0.10 0.17 -0.04 3.26 3.43 2ds2A1 HIS 12 HB3 -0.04 -0.11 0.22 -0.04 3.20 3.23 2ds2A1 HIS 12 HD2 -0.02 0.01 0.06 -0.04 6.97 6.97 2ds2A1 HIS 12 HE1 0.01 -0.05 -0.02 -0.04 7.75 7.65 2ds2A1 GLN 13 H -0.09 0.31 -0.23 -0.55 8.47 7.92 2ds2A1 GLN 13 HA -0.10 0.12 0.34 -0.75 4.36 3.96 2ds2A1 GLN 13 HB2 -0.03 0.05 -0.03 -0.04 2.15 2.10 2ds2A1 GLN 13 HB3 -0.04 -0.01 0.01 -0.04 2.02 1.95 2ds2A1 GLN 13 HG2 -0.05 -0.07 0.22 -0.04 2.40 2.46 2ds2A1 GLN 13 HG3 -0.04 0.06 0.09 -0.04 2.39 2.46 2ds2A1 GLN 13 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 2ds2A1 GLN 13 HE22 -0.02 0.03 0.03 -0.04 7.69 7.69 2ds2A1 ARG 14 H -0.38 0.33 -0.13 -0.55 8.46 7.73 2ds2A1 ARG 14 HA -1.80 0.07 0.13 -0.75 4.34 1.99 2ds2A1 ARG 14 HB2 -0.22 0.11 -0.14 -0.04 1.90 1.61 2ds2A1 ARG 14 HB3 -0.34 -0.02 0.13 -0.04 1.80 1.53 2ds2A1 ARG 14 HG2 -0.45 -0.01 -0.05 -0.04 1.67 1.11 2ds2A1 ARG 14 HG3 -0.24 -0.02 -0.12 -0.04 1.67 1.26 2ds2A1 ARG 14 HD2 -0.05 0.01 -0.06 -0.04 3.22 3.08 2ds2A1 ARG 14 HD3 0.05 -0.00 -0.02 -0.04 3.22 3.20 2ds2A1 LEU 15 H -0.18 0.51 -0.38 -0.55 8.37 7.78 2ds2A1 LEU 15 HA -0.01 0.04 0.35 -0.75 4.35 3.99 2ds2A1 LEU 15 HB2 0.24 0.15 -0.09 -0.04 1.64 1.90 2ds2A1 LEU 15 HB3 0.10 -0.15 0.21 -0.04 1.64 1.76 2ds2A1 LEU 15 HG 0.13 0.03 -0.08 -0.04 1.64 1.67 2ds2A1 LEU 15 HD13 0.24 -0.00 -0.03 -0.04 0.93 1.09 2ds2A1 LEU 15 HD23 0.03 0.03 0.07 -0.04 0.89 0.97 2ds2A1 ARG 16 H -0.04 0.42 -0.09 -0.55 8.46 8.20 2ds2A1 ARG 16 HA 0.02 0.10 0.38 -0.75 4.34 4.09 2ds2A1 ARG 16 HB2 -0.01 -0.00 0.16 -0.04 1.90 2.00 2ds2A1 ARG 16 HB3 0.01 -0.04 -0.03 -0.04 1.80 1.71 2ds2A1 ARG 16 HG2 -0.00 -0.05 0.06 -0.04 1.67 1.64 2ds2A1 ARG 16 HG3 -0.04 0.27 0.09 -0.04 1.67 1.95 2ds2A1 ARG 16 HD2 -0.02 0.00 0.06 -0.04 3.22 3.22 2ds2A1 ARG 16 HD3 -0.00 -0.05 0.02 -0.04 3.22 3.15 2ds2A1 ALA 17 H 0.02 0.12 -0.19 -0.55 8.40 7.81 2ds2A1 ALA 17 HA 0.05 0.09 0.46 -0.75 4.34 4.19 2ds2A1 ALA 17 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 2ds2A1 CYS 18 H 0.05 0.16 -0.21 -0.55 8.50 7.95 2ds2A1 CYS 18 HA 0.10 0.04 0.49 -0.75 4.58 4.46 2ds2A1 CYS 18 HB2 0.10 0.23 0.17 -0.04 2.97 3.44 2ds2A1 CYS 18 HB3 0.10 -0.01 0.05 -0.04 2.97 3.07 2ds2A1 GLN 19 H 0.09 0.48 -0.13 -0.55 8.47 8.36 2ds2A1 GLN 19 HA 0.10 0.01 0.45 -0.75 4.36 4.17 2ds2A1 GLN 19 HB2 0.06 0.13 0.20 -0.04 2.15 2.50 2ds2A1 GLN 19 HB3 0.05 -0.05 0.02 -0.04 2.02 2.00 2ds2A1 GLN 19 HG2 0.10 -0.07 0.04 -0.04 2.40 2.43 2ds2A1 GLN 19 HG3 0.12 0.21 0.02 -0.04 2.39 2.70 2ds2A1 GLN 19 HE21 0.07 -0.11 0.01 -0.04 6.97 6.89 2ds2A1 GLN 19 HE22 0.09 0.62 0.02 -0.04 7.69 8.38 2ds2A1 ARG 20 H 0.10 0.47 -0.15 -0.55 8.46 8.33 2ds2A1 ARG 20 HA 0.12 0.03 0.44 -0.75 4.34 4.18 2ds2A1 ARG 20 HB2 0.10 0.09 0.17 -0.04 1.90 2.22 2ds2A1 ARG 20 HB3 0.09 -0.04 0.04 -0.04 1.80 1.85 2ds2A1 ARG 20 HG2 0.07 -0.04 0.04 -0.04 1.67 1.71 2ds2A1 ARG 20 HG3 0.06 0.22 0.10 -0.04 1.67 2.01 2ds2A1 ARG 20 HD2 0.06 -0.01 0.01 -0.04 3.22 3.24 2ds2A1 ARG 20 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.20 2ds2A1 PHE 21 H 0.24 0.43 -0.13 -0.55 8.34 8.32 2ds2A1 PHE 21 HA 0.04 0.02 0.45 -0.75 4.62 4.37 2ds2A1 PHE 21 HB2 0.03 -0.00 0.14 -0.04 3.15 3.27 2ds2A1 PHE 21 HB3 0.03 0.10 0.22 -0.04 3.06 3.37 2ds2A1 PHE 21 HD2 0.03 0.01 -0.04 -0.04 7.28 7.24 2ds2A1 PHE 21 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.33 2ds2A1 PHE 21 HZ 0.02 0.00 -0.02 -0.04 7.32 7.29 2ds2A1 ILE 22 H 0.20 0.67 -0.03 -0.55 8.25 8.53 2ds2A1 ILE 22 HA -0.07 0.01 0.41 -0.75 4.18 3.78 2ds2A1 ILE 22 HB 0.09 0.08 0.16 -0.04 1.89 2.18 2ds2A1 ILE 22 HG12 0.16 -0.05 0.04 -0.04 1.49 1.60 2ds2A1 ILE 22 HG13 0.25 0.17 0.14 -0.04 1.21 1.72 2ds2A1 ILE 22 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.81 2ds2A1 ILE 22 HD13 0.10 -0.03 -0.07 -0.04 0.88 0.83 2ds2A1 HIS 23 H 0.10 0.63 -0.17 -0.55 8.41 8.43 2ds2A1 HIS 23 HA -0.09 0.01 0.45 -0.75 4.63 4.24 2ds2A1 HIS 23 HB2 -0.03 0.04 0.14 -0.04 3.26 3.36 2ds2A1 HIS 23 HB3 -0.05 0.09 0.17 -0.04 3.20 3.37 2ds2A1 HIS 23 HD2 -0.04 -0.02 -0.02 -0.04 6.97 6.85 2ds2A1 HIS 23 HE1 -0.09 -0.00 -0.00 -0.04 7.75 7.61 2ds2A1 ARG 24 H -0.11 0.53 -0.14 -0.55 8.46 8.19 2ds2A1 ARG 24 HA -0.51 -0.00 0.49 -0.75 4.34 3.56 2ds2A1 ARG 24 HB2 -0.15 0.12 0.20 -0.04 1.90 2.03 2ds2A1 ARG 24 HB3 0.04 -0.07 0.05 -0.04 1.80 1.78 2ds2A1 ARG 24 HG2 -0.03 -0.08 0.05 -0.04 1.67 1.57 2ds2A1 ARG 24 HG3 -0.05 0.26 0.15 -0.04 1.67 1.99 2ds2A1 ARG 24 HD2 0.06 -0.01 -0.04 -0.04 3.22 3.18 2ds2A1 ARG 24 HD3 0.08 -0.05 -0.00 -0.04 3.22 3.22 2ds2A1 ARG 25 H -0.31 0.50 -0.08 -0.55 8.46 8.02 2ds2A1 ARG 25 HA -0.14 0.09 0.49 -0.75 4.34 4.03 2ds2A1 ARG 25 HB2 -0.29 0.07 0.18 -0.04 1.90 1.81 2ds2A1 ARG 25 HB3 -0.15 -0.02 0.02 -0.04 1.80 1.60 2ds2A1 ARG 25 HG2 -0.88 0.04 0.06 -0.04 1.67 0.85 2ds2A1 ARG 25 HG3 -0.52 -0.08 0.01 -0.04 1.67 1.04 2ds2A1 ARG 25 HD2 -0.10 0.03 0.07 -0.04 3.22 3.18 2ds2A1 ARG 25 HD3 -0.14 0.03 0.02 -0.04 3.22 3.09 2ds2A1 ALA 26 H -0.14 0.34 -0.30 -0.55 8.40 7.75 2ds2A1 ALA 26 HA -0.06 0.03 0.45 -0.75 4.34 4.00 2ds2A1 ALA 26 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.45 2ds2A1 GLN 27 H -0.37 0.40 -0.13 -0.55 8.47 7.82 2ds2A1 GLN 27 HA -0.22 0.03 0.57 -0.75 4.36 3.99 2ds2A1 GLN 27 HB2 -0.52 -0.03 0.11 -0.04 2.15 1.66 2ds2A1 GLN 27 HB3 -1.16 0.06 0.16 -0.04 2.02 1.05 2ds2A1 GLN 27 HG2 -0.60 -0.06 0.00 -0.04 2.40 1.70 2ds2A1 GLN 27 HG3 -0.85 -0.02 -0.14 -0.04 2.39 1.35 2ds2A1 GLN 27 HE21 -0.04 -0.03 0.02 -0.04 6.97 6.88 2ds2A1 GLN 27 HE22 -0.11 -0.02 0.01 -0.04 7.69 7.53 2ds2A1 PHE 28 H -0.28 0.60 -0.09 -0.55 8.34 8.01 2ds2A1 PHE 28 HA -0.05 0.07 0.97 -0.75 4.62 4.85 2ds2A1 PHE 28 HB2 -0.08 0.05 0.05 -0.04 3.15 3.13 2ds2A1 PHE 28 HB3 -0.05 -0.11 0.02 -0.04 3.06 2.88 2ds2A1 PHE 28 HD2 -0.07 0.05 -0.07 -0.04 7.28 7.15 2ds2A1 PHE 28 HE2 -0.07 -0.03 -0.02 -0.04 7.38 7.22 2ds2A1 PHE 28 HZ -0.07 -0.03 -0.02 -0.04 7.32 7.15 2ds2A1 GLY 29 H 0.11 0.06 0.04 -0.55 8.43 8.09 2ds2A1 GLY 29 HA2 0.04 -0.02 0.18 -0.51 4.01 3.69 2ds2A1 GLY 29 HA3 0.03 0.31 0.78 -0.51 4.01 4.62