============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 3 0.840 22.435 31.735 29.836 -99.200 -91.000 TYR 16 0.840 16.922 38.186 39.950 -99.200 -91.000 TYR 20 0.840 31.574 38.706 31.906 -99.200 -91.000 TRP 25 1.040 29.102 41.968 29.543 -99.200 -91.000 TRP6 25 1.020 28.946 40.727 27.523 -99.200 -91.000 PHE 27 1.000 23.379 37.519 37.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hjdA1 ALA 1 HA -0.16 -0.10 0.23 -0.75 4.34 3.56 3hjdA1 ALA 1 HB3 -0.13 -0.01 0.01 -0.04 1.41 1.25 3hjdA1 CYS 2 H -0.31 0.10 0.15 -0.55 8.50 7.88 3hjdA1 CYS 2 HA -0.24 0.32 1.02 -0.75 4.58 4.92 3hjdA1 CYS 2 HB2 -0.04 -0.06 -0.01 -0.04 2.97 2.82 3hjdA1 CYS 2 HB3 -0.44 -0.00 -0.06 -0.04 2.97 2.42 3hjdA1 TYR 3 H -0.04 0.66 0.39 -0.55 8.29 8.75 3hjdA1 TYR 3 HA 0.06 0.10 0.79 -0.75 4.56 4.76 3hjdA1 TYR 3 HB2 0.03 -0.03 -0.05 -0.04 3.06 2.96 3hjdA1 TYR 3 HB3 0.04 0.08 -0.02 -0.04 2.98 3.05 3hjdA1 TYR 3 HD2 0.01 -0.01 -0.07 -0.04 7.15 7.03 3hjdA1 TYR 3 HE2 0.00 -0.00 -0.09 -0.04 6.85 6.72 3hjdA1 CYS 4 H 0.15 0.15 0.14 -0.55 8.50 8.40 3hjdA1 CYS 4 HA 0.20 0.35 0.96 -0.75 4.58 5.33 3hjdA1 CYS 4 HB2 -0.29 -0.01 0.07 -0.04 2.97 2.69 3hjdA1 CYS 4 HB3 -0.36 0.02 -0.12 -0.04 2.97 2.47 3hjdA1 ARG 5 H 0.32 0.57 0.23 -0.55 8.46 9.03 3hjdA1 ARG 5 HA 0.39 0.19 0.90 -0.75 4.34 5.06 3hjdA1 ARG 5 HB2 0.16 -0.06 -0.18 -0.04 1.90 1.78 3hjdA1 ARG 5 HB3 0.14 0.10 -0.15 -0.04 1.80 1.85 3hjdA1 ARG 5 HG2 0.13 0.08 -0.20 -0.04 1.67 1.64 3hjdA1 ARG 5 HG3 0.17 -0.03 -0.43 -0.04 1.67 1.34 3hjdA1 ARG 5 HD2 0.08 -0.05 -0.06 -0.04 3.22 3.15 3hjdA1 ARG 5 HD3 0.07 0.06 -0.06 -0.04 3.22 3.24 3hjdA1 ILE 6 H 0.20 0.29 0.19 -0.55 8.25 8.38 3hjdA1 ILE 6 HA 0.00 0.10 0.60 -0.75 4.18 4.12 3hjdA1 ILE 6 HB -0.19 0.00 0.11 -0.04 1.89 1.77 3hjdA1 ILE 6 HG12 -0.41 0.00 0.12 -0.04 1.49 1.16 3hjdA1 ILE 6 HG13 -0.30 -0.14 -0.40 -0.04 1.21 0.34 3hjdA1 ILE 6 HG23 -0.18 0.02 -0.02 -0.04 0.93 0.71 3hjdA1 ILE 6 HD13 -1.44 0.01 -0.09 -0.04 0.88 -0.69 3hjdA1 PRO 7 HA -0.05 0.08 0.40 -0.51 4.44 4.35 3hjdA1 PRO 7 HB2 -0.02 0.03 0.04 -0.04 2.28 2.28 3hjdA1 PRO 7 HB3 -0.04 0.02 0.10 -0.04 2.02 2.06 3hjdA1 PRO 7 HG2 -0.00 0.04 -0.03 -0.04 2.03 2.00 3hjdA1 PRO 7 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 3hjdA1 PRO 7 HD2 0.01 0.12 0.34 -0.04 3.68 4.11 3hjdA1 PRO 7 HD3 -0.01 0.10 0.15 -0.04 3.65 3.85 3hjdA1 ALA 8 H 0.04 0.31 -0.19 -0.55 8.40 8.01 3hjdA1 ALA 8 HA 0.04 0.06 0.59 -0.75 4.34 4.28 3hjdA1 ALA 8 HB3 0.01 0.03 -0.15 -0.04 1.41 1.27 3hjdA1 CYS 9 H 0.04 0.08 0.05 -0.55 8.50 8.13 3hjdA1 CYS 9 HA 0.06 0.06 0.43 -0.75 4.58 4.38 3hjdA1 CYS 9 HB2 0.02 0.02 -0.12 -0.04 2.97 2.85 3hjdA1 CYS 9 HB3 0.03 0.04 -0.14 -0.04 2.97 2.87 3hjdA1 ILE 10 H 0.04 0.08 0.06 -0.55 8.25 7.89 3hjdA1 ILE 10 HA 0.02 0.13 0.55 -0.75 4.18 4.13 3hjdA1 ILE 10 HB 0.01 -0.02 0.11 -0.04 1.89 1.95 3hjdA1 ILE 10 HG12 0.03 -0.07 -0.02 -0.04 1.49 1.39 3hjdA1 ILE 10 HG13 0.02 0.10 -0.34 -0.04 1.21 0.96 3hjdA1 ILE 10 HG23 0.02 0.01 -0.02 -0.04 0.93 0.90 3hjdA1 ILE 10 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 3hjdA1 ALA 11 H 0.01 0.10 0.12 -0.55 8.40 8.08 3hjdA1 ALA 11 HA 0.01 0.06 0.44 -0.75 4.34 4.09 3hjdA1 ALA 11 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 3hjdA1 GLY 12 H 0.01 0.15 0.18 -0.55 8.43 8.22 3hjdA1 GLY 12 HA2 0.01 -0.03 0.34 -0.51 4.01 3.82 3hjdA1 GLY 12 HA3 0.01 0.14 0.73 -0.51 4.01 4.39 3hjdA1 GLU 13 H 0.02 0.43 -0.13 -0.55 8.60 8.37 3hjdA1 GLU 13 HA 0.03 0.28 0.90 -0.75 4.29 4.74 3hjdA1 GLU 13 HB2 0.03 0.12 -0.01 -0.04 2.09 2.19 3hjdA1 GLU 13 HB3 0.03 -0.07 -0.06 -0.04 1.99 1.86 3hjdA1 GLU 13 HG2 0.05 0.06 -0.08 -0.04 2.34 2.32 3hjdA1 GLU 13 HG3 0.04 0.01 -0.28 -0.04 2.34 2.06 3hjdA1 ARG 14 H 0.06 0.85 0.20 -0.55 8.46 9.01 3hjdA1 ARG 14 HA -0.02 0.12 0.89 -0.75 4.34 4.58 3hjdA1 ARG 14 HB2 0.17 0.04 0.10 -0.04 1.90 2.17 3hjdA1 ARG 14 HB3 -0.13 0.04 -0.03 -0.04 1.80 1.63 3hjdA1 ARG 14 HG2 -0.03 -0.00 -0.03 -0.04 1.67 1.57 3hjdA1 ARG 14 HG3 0.02 0.00 -0.45 -0.04 1.67 1.20 3hjdA1 ARG 14 HD2 0.07 0.03 -0.06 -0.04 3.22 3.21 3hjdA1 ARG 14 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.19 3hjdA1 ARG 15 H -0.06 0.16 0.16 -0.55 8.46 8.17 3hjdA1 ARG 15 HA 0.02 0.19 0.81 -0.75 4.34 4.61 3hjdA1 ARG 15 HB2 0.01 -0.05 0.11 -0.04 1.90 1.93 3hjdA1 ARG 15 HB3 -0.03 0.01 0.17 -0.04 1.80 1.91 3hjdA1 ARG 15 HG2 0.05 -0.04 -0.04 -0.04 1.67 1.60 3hjdA1 ARG 15 HG3 0.08 0.06 0.17 -0.04 1.67 1.94 3hjdA1 ARG 15 HD2 0.05 -0.08 0.07 -0.04 3.22 3.21 3hjdA1 ARG 15 HD3 0.02 -0.00 0.04 -0.04 3.22 3.24 3hjdA1 TYR 16 H 0.11 0.75 0.43 -0.55 8.29 9.02 3hjdA1 TYR 16 HA 0.04 0.18 0.87 -0.75 4.56 4.89 3hjdA1 TYR 16 HB2 -0.29 0.02 -0.02 -0.04 3.06 2.73 3hjdA1 TYR 16 HB3 0.15 -0.03 0.05 -0.04 2.98 3.12 3hjdA1 TYR 16 HD2 -0.06 0.04 -0.06 -0.04 7.15 7.03 3hjdA1 TYR 16 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.75 3hjdA1 GLY 17 H 0.21 0.23 0.23 -0.55 8.43 8.55 3hjdA1 GLY 17 HA2 0.13 0.08 0.38 -0.51 4.01 4.09 3hjdA1 GLY 17 HA3 0.25 0.10 0.47 -0.51 4.01 4.33 3hjdA1 THR 18 H 0.07 0.29 0.20 -0.55 8.28 8.30 3hjdA1 THR 18 HA 0.12 0.28 1.05 -0.75 4.39 5.09 3hjdA1 THR 18 HB 0.04 -0.04 0.12 -0.04 4.32 4.40 3hjdA1 THR 18 HG23 0.06 0.05 0.04 -0.04 1.22 1.32 3hjdA1 CYS 19 H 0.11 0.55 0.12 -0.55 8.50 8.73 3hjdA1 CYS 19 HA -0.16 0.18 0.67 -0.75 4.58 4.51 3hjdA1 CYS 19 HB2 -0.42 0.01 -0.04 -0.04 2.97 2.48 3hjdA1 CYS 19 HB3 -0.84 0.06 0.01 -0.04 2.97 2.16 3hjdA1 TYR 21 HA 0.10 -0.09 0.22 -0.75 4.56 4.04 3hjdA1 TYR 21 HB2 0.01 -0.08 0.13 -0.04 3.06 3.08 3hjdA1 TYR 21 HB3 -0.00 -0.00 0.12 -0.04 2.98 3.06 3hjdA1 TYR 21 HD2 -0.06 0.03 -0.20 -0.04 7.15 6.88 3hjdA1 TYR 21 HE2 -0.78 0.02 -0.08 -0.04 6.85 5.97 3hjdA1 GLN 22 H 0.25 0.08 0.11 -0.55 8.47 8.37 3hjdA1 GLN 22 HA 0.18 -0.01 0.34 -0.75 4.36 4.12 3hjdA1 GLN 22 HB2 0.69 0.18 -0.19 -0.04 2.15 2.79 3hjdA1 GLN 22 HB3 0.31 0.00 0.22 -0.04 2.02 2.51 3hjdA1 GLN 22 HG2 0.13 -0.02 0.05 -0.04 2.40 2.52 3hjdA1 GLN 22 HG3 0.17 -0.03 -0.10 -0.04 2.39 2.39 3hjdA1 GLN 22 HE21 0.11 0.00 -0.01 -0.04 6.97 7.03 3hjdA1 GLN 22 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.65 3hjdA1 GLY 23 H 0.17 0.02 -0.32 -0.55 8.43 7.76 3hjdA1 GLY 23 HA2 0.08 -0.05 0.25 -0.51 4.01 3.78 3hjdA1 GLY 23 HA3 0.07 0.05 0.32 -0.51 4.01 3.94 3hjdA1 ARG 24 H 0.19 0.60 -0.21 -0.55 8.46 8.48 3hjdA1 ARG 24 HA -0.05 0.06 0.71 -0.75 4.34 4.31 3hjdA1 ARG 24 HB2 -0.26 -0.06 0.15 -0.04 1.90 1.68 3hjdA1 ARG 24 HB3 -0.15 0.01 -0.19 -0.04 1.80 1.43 3hjdA1 ARG 24 HG2 -0.74 0.07 -0.30 -0.04 1.67 0.66 3hjdA1 ARG 24 HG3 -0.94 -0.02 -0.13 -0.04 1.67 0.54 3hjdA1 ARG 24 HD2 0.04 0.18 -0.13 -0.04 3.22 3.26 3hjdA1 ARG 24 HD3 -0.15 -0.06 -0.10 -0.04 3.22 2.87 3hjdA1 LEU 25 H -0.12 0.07 0.16 -0.55 8.37 7.94 3hjdA1 LEU 25 HA 0.09 0.36 0.91 -0.75 4.35 4.96 3hjdA1 LEU 25 HB2 -0.05 -0.05 0.09 -0.04 1.64 1.59 3hjdA1 LEU 25 HB3 0.02 0.01 0.01 -0.04 1.64 1.64 3hjdA1 LEU 25 HG -0.02 -0.04 0.01 -0.04 1.64 1.55 3hjdA1 LEU 25 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 3hjdA1 LEU 25 HD23 0.03 0.01 -0.13 -0.04 0.89 0.76 3hjdA1 TRP 26 H 0.27 0.59 0.28 -0.55 7.97 8.56 3hjdA1 TRP 26 HA -0.02 0.20 0.80 -0.75 4.62 4.85 3hjdA1 TRP 26 HB2 -0.13 -0.17 -0.09 -0.04 3.23 2.80 3hjdA1 TRP 26 HB3 -0.02 -0.02 -0.14 -0.04 3.23 3.01 3hjdA1 TRP 26 HD1 -0.28 0.25 -0.41 -0.04 7.22 6.74 3hjdA1 TRP 26 HE1 -0.00 0.52 -0.15 -0.04 10.20 10.52 3hjdA1 TRP 26 HE3 0.04 -0.10 -0.54 -0.04 7.59 6.96 3hjdA1 TRP 26 HZ2 0.17 0.01 -0.14 -0.04 7.44 7.44 3hjdA1 TRP 26 HZ3 0.07 -0.01 -0.08 -0.04 7.13 7.08 3hjdA1 TRP 26 HH2 0.10 -0.03 -0.07 -0.04 7.19 7.15 3hjdA1 ALA 27 H 0.20 0.58 0.24 -0.55 8.40 8.88 3hjdA1 ALA 27 HA 0.15 0.19 0.96 -0.75 4.34 4.89 3hjdA1 ALA 27 HB3 0.11 0.01 0.01 -0.04 1.41 1.49 3hjdA1 PHE 28 H 0.26 0.58 0.12 -0.55 8.34 8.76 3hjdA1 PHE 28 HA 0.06 0.20 0.71 -0.75 4.62 4.83 3hjdA1 PHE 28 HB2 0.02 0.01 -0.35 -0.04 3.15 2.80 3hjdA1 PHE 28 HB3 0.07 -0.13 -0.22 -0.04 3.06 2.74 3hjdA1 PHE 28 HD2 0.05 -0.00 -0.32 -0.04 7.28 6.96 3hjdA1 PHE 28 HE2 -0.04 0.02 -0.17 -0.04 7.38 7.16 3hjdA1 PHE 28 HZ -0.08 0.01 -0.12 -0.04 7.32 7.09 3hjdA1 CYS 29 H -0.06 0.79 0.33 -0.55 8.50 9.01 3hjdA1 CYS 29 HA -0.05 0.24 0.87 -0.75 4.58 4.89 3hjdA1 CYS 29 HB2 0.08 0.06 0.09 -0.04 2.97 3.16 3hjdA1 CYS 29 HB3 0.04 -0.02 -0.09 -0.04 2.97 2.87 3hjdA1 CYS 30 H 0.01 0.67 0.28 -0.55 8.50 8.91 3hjdA1 CYS 30 HA -0.14 0.36 0.82 -0.75 4.58 4.87 3hjdA1 CYS 30 HB2 -0.26 -0.01 0.05 -0.04 2.97 2.71 3hjdA1 CYS 30 HB3 -0.25 0.09 0.01 -0.04 2.97 2.78