============================================================================= 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 6 0.840 -8.125 11.674 -5.008 -99.200 -91.000 TYR 19 0.840 -7.082 3.216 3.649 -99.200 -91.000 TYR 24 0.840 -20.395 10.677 -7.517 -99.200 -91.000 TRP 29 1.040 -18.163 5.335 -8.044 -99.200 -91.000 TRP6 29 1.020 -17.297 6.604 -9.885 -99.200 -91.000 PHE 31 1.000 -12.911 6.519 0.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hj2B1 CYS 1 HA -0.02 -0.06 0.17 -0.75 4.58 3.91 3hj2B1 CYS 1 HB2 -0.03 0.03 -0.07 -0.04 2.97 2.86 3hj2B1 CYS 1 HB3 -0.03 0.03 -0.01 -0.04 2.97 2.92 3hj2B1 GLY 2 H -0.03 0.12 0.09 -0.55 8.43 8.07 3hj2B1 GLY 2 HA2 -0.03 -0.05 0.32 -0.51 4.01 3.74 3hj2B1 GLY 2 HA3 -0.04 0.03 0.47 -0.51 4.01 3.96 3hj2B1 GLY 3 H -0.06 0.04 0.17 -0.55 8.43 8.03 3hj2B1 GLY 3 HA2 -0.07 -0.01 0.43 -0.51 4.01 3.85 3hj2B1 GLY 3 HA3 -0.10 -0.01 0.37 -0.51 4.01 3.76 3hj2B1 ALA 4 H -0.14 0.03 0.19 -0.55 8.40 7.93 3hj2B1 ALA 4 HA -0.19 0.27 0.83 -0.75 4.34 4.50 3hj2B1 ALA 4 HB3 -0.10 0.00 0.08 -0.04 1.41 1.35 3hj2B1 CYS 5 H -0.31 0.03 0.06 -0.55 8.50 7.72 3hj2B1 CYS 5 HA -0.40 0.29 1.00 -0.75 4.58 4.72 3hj2B1 CYS 5 HB2 -0.36 -0.06 -0.03 -0.04 2.97 2.48 3hj2B1 CYS 5 HB3 -0.98 0.08 -0.03 -0.04 2.97 2.00 3hj2B1 TYR 6 H -0.23 0.67 0.40 -0.55 8.29 8.58 3hj2B1 TYR 6 HA -0.12 0.16 0.89 -0.75 4.56 4.73 3hj2B1 TYR 6 HB2 -0.07 -0.05 -0.10 -0.04 3.06 2.79 3hj2B1 TYR 6 HB3 -0.08 0.04 -0.00 -0.04 2.98 2.90 3hj2B1 TYR 6 HD2 -0.08 -0.02 -0.07 -0.04 7.15 6.94 3hj2B1 TYR 6 HE2 -0.05 0.01 -0.08 -0.04 6.85 6.68 3hj2B1 CYS 7 H -0.03 0.21 0.14 -0.55 8.50 8.27 3hj2B1 CYS 7 HA 0.16 0.40 0.94 -0.75 4.58 5.33 3hj2B1 CYS 7 HB2 -0.59 -0.00 0.08 -0.04 2.97 2.41 3hj2B1 CYS 7 HB3 -0.24 -0.00 -0.11 -0.04 2.97 2.58 3hj2B1 ARG 8 H 0.31 0.59 0.20 -0.55 8.46 9.01 3hj2B1 ARG 8 HA 0.41 0.17 0.90 -0.75 4.34 5.07 3hj2B1 ARG 8 HB2 0.13 -0.04 -0.24 -0.04 1.90 1.71 3hj2B1 ARG 8 HB3 0.12 0.10 -0.08 -0.04 1.80 1.89 3hj2B1 ARG 8 HG2 0.08 0.11 -0.31 -0.04 1.67 1.50 3hj2B1 ARG 8 HG3 0.10 -0.06 -0.43 -0.04 1.67 1.23 3hj2B1 ARG 8 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 3hj2B1 ARG 8 HD3 0.00 0.06 -0.09 -0.04 3.22 3.15 3hj2B1 ILE 9 H 0.23 0.28 0.15 -0.55 8.25 8.36 3hj2B1 ILE 9 HA -0.01 0.12 0.75 -0.75 4.18 4.28 3hj2B1 ILE 9 HB -0.28 -0.00 0.11 -0.04 1.89 1.68 3hj2B1 ILE 9 HG12 -0.40 0.12 0.14 -0.04 1.49 1.31 3hj2B1 ILE 9 HG13 -0.45 -0.13 -0.35 -0.04 1.21 0.24 3hj2B1 ILE 9 HG23 -0.18 0.01 -0.08 -0.04 0.93 0.64 3hj2B1 ILE 9 HD13 -1.52 0.01 -0.07 -0.04 0.88 -0.75 3hj2B1 PRO 10 HA -0.04 0.06 0.42 -0.51 4.44 4.37 3hj2B1 PRO 10 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.23 3hj2B1 PRO 10 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 3hj2B1 PRO 10 HG2 -0.00 0.03 -0.01 -0.04 2.03 2.01 3hj2B1 PRO 10 HG3 -0.01 0.03 0.06 -0.04 2.03 2.06 3hj2B1 PRO 10 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 3hj2B1 PRO 10 HD3 -0.01 0.13 0.32 -0.04 3.65 4.05 3hj2B1 ALA 11 H 0.03 0.29 -0.08 -0.55 8.40 8.10 3hj2B1 ALA 11 HA 0.04 0.12 0.72 -0.75 4.34 4.46 3hj2B1 ALA 11 HB3 0.01 0.02 -0.05 -0.04 1.41 1.35 3hj2B1 CYS 12 H 0.03 0.08 0.06 -0.55 8.50 8.12 3hj2B1 CYS 12 HA 0.04 0.05 0.42 -0.75 4.58 4.33 3hj2B1 CYS 12 HB2 0.01 0.03 -0.10 -0.04 2.97 2.87 3hj2B1 CYS 12 HB3 0.02 0.04 -0.11 -0.04 2.97 2.88 3hj2B1 ILE 13 H 0.00 0.06 0.02 -0.55 8.25 7.78 3hj2B1 ILE 13 HA -0.01 0.21 0.77 -0.75 4.18 4.40 3hj2B1 ILE 13 HB -0.03 -0.08 0.14 -0.04 1.89 1.89 3hj2B1 ILE 13 HG12 -0.06 -0.07 -0.04 -0.04 1.49 1.27 3hj2B1 ILE 13 HG13 -0.02 0.13 -0.29 -0.04 1.21 0.98 3hj2B1 ILE 13 HG23 -0.03 0.01 -0.06 -0.04 0.93 0.81 3hj2B1 ILE 13 HD13 -0.09 0.00 -0.04 -0.04 0.88 0.71 3hj2B1 ALA 14 H -0.01 0.11 0.11 -0.55 8.40 8.07 3hj2B1 ALA 14 HA -0.00 0.05 0.46 -0.75 4.34 4.09 3hj2B1 ALA 14 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 3hj2B1 GLY 15 H 0.01 0.17 0.18 -0.55 8.43 8.24 3hj2B1 GLY 15 HA2 0.01 -0.00 0.32 -0.51 4.01 3.83 3hj2B1 GLY 15 HA3 0.01 0.16 0.63 -0.51 4.01 4.30 3hj2B1 GLU 16 H 0.02 0.27 -0.12 -0.55 8.60 8.22 3hj2B1 GLU 16 HA 0.06 0.29 0.86 -0.75 4.29 4.75 3hj2B1 GLU 16 HB2 0.02 0.07 -0.09 -0.04 2.09 2.06 3hj2B1 GLU 16 HB3 0.05 -0.06 -0.08 -0.04 1.99 1.86 3hj2B1 GLU 16 HG2 0.07 -0.01 -0.22 -0.04 2.34 2.15 3hj2B1 GLU 16 HG3 0.03 0.08 -0.42 -0.04 2.34 1.99 3hj2B1 ARG 17 H 0.10 0.76 0.23 -0.55 8.46 9.00 3hj2B1 ARG 17 HA -0.06 0.13 0.85 -0.75 4.34 4.51 3hj2B1 ARG 17 HB2 -0.04 0.01 -0.02 -0.04 1.90 1.81 3hj2B1 ARG 17 HB3 -0.07 0.01 0.05 -0.04 1.80 1.75 3hj2B1 ARG 17 HG2 -0.51 -0.01 -0.06 -0.04 1.67 1.05 3hj2B1 ARG 17 HG3 -0.40 0.13 -0.07 -0.04 1.67 1.29 3hj2B1 ARG 17 HD2 -0.10 -0.03 0.11 -0.04 3.22 3.16 3hj2B1 ARG 17 HD3 -0.08 -0.01 0.01 -0.04 3.22 3.10 3hj2B1 ARG 18 H -0.10 0.15 0.13 -0.55 8.46 8.10 3hj2B1 ARG 18 HA 0.03 0.19 0.87 -0.75 4.34 4.67 3hj2B1 ARG 18 HB2 0.01 -0.07 0.11 -0.04 1.90 1.91 3hj2B1 ARG 18 HB3 -0.03 0.01 0.17 -0.04 1.80 1.91 3hj2B1 ARG 18 HG2 0.06 -0.02 -0.06 -0.04 1.67 1.61 3hj2B1 ARG 18 HG3 0.10 0.06 0.15 -0.04 1.67 1.95 3hj2B1 ARG 18 HD2 0.06 -0.07 0.07 -0.04 3.22 3.24 3hj2B1 ARG 18 HD3 0.03 -0.00 0.04 -0.04 3.22 3.25 3hj2B1 TYR 19 H 0.25 0.71 0.41 -0.55 8.29 9.12 3hj2B1 TYR 19 HA 0.10 0.18 0.85 -0.75 4.56 4.94 3hj2B1 TYR 19 HB2 0.30 -0.00 0.01 -0.04 3.06 3.32 3hj2B1 TYR 19 HB3 0.23 -0.02 0.07 -0.04 2.98 3.21 3hj2B1 TYR 19 HD2 0.02 0.01 -0.00 -0.04 7.15 7.13 3hj2B1 TYR 19 HE2 0.01 0.03 0.00 -0.04 6.85 6.85 3hj2B1 GLY 20 H 0.25 0.27 0.20 -0.55 8.43 8.61 3hj2B1 GLY 20 HA2 0.11 0.10 0.51 -0.51 4.01 4.21 3hj2B1 GLY 20 HA3 0.13 0.05 0.25 -0.51 4.01 3.93 3hj2B1 THR 21 H 0.06 0.28 0.20 -0.55 8.28 8.27 3hj2B1 THR 21 HA 0.19 0.26 1.04 -0.75 4.39 5.12 3hj2B1 THR 21 HB 0.07 -0.03 0.02 -0.04 4.32 4.34 3hj2B1 THR 21 HG23 0.12 0.03 -0.09 -0.04 1.22 1.24 3hj2B1 CYS 22 H 0.27 0.63 0.23 -0.55 8.50 9.08 3hj2B1 CYS 22 HA 0.05 0.17 0.90 -0.75 4.58 4.94 3hj2B1 CYS 22 HB2 0.20 -0.05 -0.11 -0.04 2.97 2.97 3hj2B1 CYS 22 HB3 0.02 0.05 -0.14 -0.04 2.97 2.86 3hj2B1 ILE 23 H 0.09 0.21 0.11 -0.55 8.25 8.11 3hj2B1 ILE 23 HA 0.24 0.32 0.87 -0.75 4.18 4.86 3hj2B1 ILE 23 HB 0.07 -0.01 0.16 -0.04 1.89 2.06 3hj2B1 ILE 23 HG12 0.09 0.05 -0.12 -0.04 1.49 1.47 3hj2B1 ILE 23 HG13 0.08 -0.06 -0.26 -0.04 1.21 0.93 3hj2B1 ILE 23 HG23 0.09 -0.01 -0.13 -0.04 0.93 0.83 3hj2B1 ILE 23 HD13 0.04 0.00 -0.04 -0.04 0.88 0.84 3hj2B1 TYR 24 H 0.45 0.82 0.13 -0.55 8.29 9.14 3hj2B1 TYR 24 HA 0.02 0.09 0.81 -0.75 4.56 4.73 3hj2B1 TYR 24 HB2 -0.27 0.02 -0.22 -0.04 3.06 2.55 3hj2B1 TYR 24 HB3 -0.64 0.03 -0.09 -0.04 2.98 2.24 3hj2B1 TYR 24 HD2 -0.38 0.01 -0.05 -0.04 7.15 6.69 3hj2B1 TYR 24 HE2 -0.08 0.01 -0.04 -0.04 6.85 6.70 3hj2B1 GLN 25 H -0.26 0.18 0.11 -0.55 8.47 7.96 3hj2B1 GLN 25 HA -0.18 0.04 0.32 -0.75 4.36 3.79 3hj2B1 GLN 25 HB2 -0.36 0.12 -0.23 -0.04 2.15 1.64 3hj2B1 GLN 25 HB3 -0.13 0.04 0.20 -0.04 2.02 2.08 3hj2B1 GLN 25 HG2 -1.32 -0.05 -0.03 -0.04 2.40 0.96 3hj2B1 GLN 25 HG3 -0.48 0.04 -0.02 -0.04 2.39 1.89 3hj2B1 GLN 25 HE21 -0.09 0.02 0.02 -0.04 6.97 6.88 3hj2B1 GLN 25 HE22 -0.20 -0.01 0.03 -0.04 7.69 7.47 3hj2B1 GLY 26 H 0.04 0.03 -0.33 -0.55 8.43 7.62 3hj2B1 GLY 26 HA2 0.03 -0.02 0.24 -0.51 4.01 3.75 3hj2B1 GLY 26 HA3 0.02 0.12 0.29 -0.51 4.01 3.93 3hj2B1 ARG 27 H 0.23 0.44 -0.46 -0.55 8.46 8.12 3hj2B1 ARG 27 HA 0.05 0.23 0.42 -0.75 4.34 4.29 3hj2B1 ARG 27 HB2 -0.17 -0.15 0.23 -0.04 1.90 1.77 3hj2B1 ARG 27 HB3 -0.05 0.08 0.10 -0.04 1.80 1.89 3hj2B1 ARG 27 HG2 0.27 0.14 -0.08 -0.04 1.67 1.96 3hj2B1 ARG 27 HG3 -0.52 0.01 -0.16 -0.04 1.67 0.96 3hj2B1 ARG 27 HD2 -0.17 -0.03 -0.04 -0.04 3.22 2.93 3hj2B1 ARG 27 HD3 -0.09 -0.01 -0.04 -0.04 3.22 3.05 3hj2B1 LEU 28 H -0.07 0.17 0.17 -0.55 8.37 8.09 3hj2B1 LEU 28 HA 0.26 0.33 0.88 -0.75 4.35 5.07 3hj2B1 LEU 28 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.66 3hj2B1 LEU 28 HB3 0.08 0.03 -0.03 -0.04 1.64 1.68 3hj2B1 LEU 28 HG 0.05 -0.06 -0.09 -0.04 1.64 1.49 3hj2B1 LEU 28 HD13 0.02 0.00 -0.03 -0.04 0.93 0.89 3hj2B1 LEU 28 HD23 0.09 0.01 -0.10 -0.04 0.89 0.85 3hj2B1 TRP 29 H 0.42 0.51 0.37 -0.55 7.97 8.72 3hj2B1 TRP 29 HA 0.07 0.21 0.83 -0.75 4.62 4.97 3hj2B1 TRP 29 HB2 0.12 -0.12 -0.14 -0.04 3.23 3.05 3hj2B1 TRP 29 HB3 0.09 0.01 -0.19 -0.04 3.23 3.09 3hj2B1 TRP 29 HD1 0.13 0.15 -0.22 -0.04 7.22 7.24 3hj2B1 TRP 29 HE1 0.17 0.32 -0.11 -0.04 10.20 10.54 3hj2B1 TRP 29 HE3 0.07 -0.10 -0.61 -0.04 7.59 6.91 3hj2B1 TRP 29 HZ2 0.24 0.03 -0.11 -0.04 7.44 7.55 3hj2B1 TRP 29 HZ3 0.06 -0.00 -0.04 -0.04 7.13 7.11 3hj2B1 TRP 29 HH2 0.14 -0.01 -0.06 -0.04 7.19 7.23 3hj2B1 ALA 30 H 0.24 0.65 0.26 -0.55 8.40 9.00 3hj2B1 ALA 30 HA 0.18 0.16 0.82 -0.75 4.34 4.75 3hj2B1 ALA 30 HB3 0.12 0.02 0.03 -0.04 1.41 1.54 3hj2B1 PHE 31 H 0.29 0.60 0.21 -0.55 8.34 8.89 3hj2B1 PHE 31 HA 0.09 0.26 0.75 -0.75 4.62 4.96 3hj2B1 PHE 31 HB2 0.08 -0.02 -0.35 -0.04 3.15 2.81 3hj2B1 PHE 31 HB3 0.10 -0.16 -0.22 -0.04 3.06 2.74 3hj2B1 PHE 31 HD2 0.07 -0.06 -0.19 -0.04 7.28 7.05 3hj2B1 PHE 31 HE2 -0.06 0.01 -0.15 -0.04 7.38 7.15 3hj2B1 PHE 31 HZ -0.07 -0.02 -0.10 -0.04 7.32 7.09 3hj2B1 CYS 32 H -0.27 0.80 0.33 -0.55 8.50 8.82 3hj2B1 CYS 32 HA 0.02 0.26 0.87 -0.75 4.58 4.97 3hj2B1 CYS 32 HB2 0.05 0.00 0.01 -0.04 2.97 2.99 3hj2B1 CYS 32 HB3 0.04 -0.01 -0.13 -0.04 2.97 2.83 3hj2B1 CYS 33 H 0.14 0.69 0.25 -0.55 8.50 9.03 3hj2B1 CYS 33 HA -0.09 0.30 0.69 -0.75 4.58 4.73 3hj2B1 CYS 33 HB2 -0.04 0.02 0.05 -0.04 2.97 2.97 3hj2B1 CYS 33 HB3 -0.16 0.06 0.00 -0.04 2.97 2.84