============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 8 1.040 -2.616 -4.876 -0.514 -99.200 -91.000 TRP6 8 1.020 -1.149 -6.715 -0.672 -99.200 -91.000 TYR 11 0.840 1.434 -1.301 3.866 -99.200 -91.000 PHE 12 1.000 5.072 -7.101 1.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rljA7 GLY 1 HA2 -0.00 -0.11 0.22 -0.51 4.01 3.61 2rljA7 GLY 1 HA3 -0.00 0.05 0.13 -0.51 4.01 3.68 2rljA7 ALA 2 H -0.01 0.11 0.09 -0.55 8.40 8.05 2rljA7 ALA 2 HA -0.01 -0.01 0.32 -0.75 4.34 3.89 2rljA7 ALA 2 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 2rljA7 ALA 3 H 0.00 -0.03 -0.41 -0.55 8.40 7.41 2rljA7 ALA 3 HA 0.02 -0.02 0.30 -0.75 4.34 3.89 2rljA7 ALA 3 HB3 0.01 0.06 -0.07 -0.04 1.41 1.37 2rljA7 ILE 4 H 0.00 0.03 0.04 -0.55 8.25 7.78 2rljA7 ILE 4 HA 0.01 0.27 0.58 -0.75 4.18 4.29 2rljA7 ILE 4 HB 0.01 0.07 0.18 -0.04 1.89 2.11 2rljA7 ILE 4 HG12 -0.01 -0.10 0.06 -0.04 1.49 1.40 2rljA7 ILE 4 HG13 -0.00 -0.15 -0.15 -0.04 1.21 0.86 2rljA7 ILE 4 HG23 0.00 0.03 0.01 -0.04 0.93 0.92 2rljA7 ILE 4 HD13 -0.02 0.03 0.02 -0.04 0.88 0.87 2rljA7 GLY 5 H 0.04 0.03 -0.55 -0.55 8.43 7.40 2rljA7 GLY 5 HA2 0.08 0.07 0.25 -0.51 4.01 3.90 2rljA7 GLY 5 HA3 0.08 0.28 0.77 -0.51 4.01 4.63 2rljA7 LEU 6 H 0.03 0.05 -0.36 -0.55 8.37 7.54 2rljA7 LEU 6 HA 0.06 0.22 0.88 -0.75 4.35 4.76 2rljA7 LEU 6 HB2 -0.09 -0.00 0.12 -0.04 1.64 1.63 2rljA7 LEU 6 HB3 -0.29 -0.03 0.18 -0.04 1.64 1.45 2rljA7 LEU 6 HG 0.04 0.05 -0.05 -0.04 1.64 1.63 2rljA7 LEU 6 HD13 0.06 0.00 -0.28 -0.04 0.93 0.67 2rljA7 LEU 6 HD23 -0.06 0.01 -0.00 -0.04 0.89 0.80 2rljA7 ALA 7 H 0.17 0.35 -0.37 -0.55 8.40 8.01 2rljA7 ALA 7 HA -0.07 0.20 0.74 -0.75 4.34 4.46 2rljA7 ALA 7 HB3 0.04 0.02 0.02 -0.04 1.41 1.46 2rljA7 TRP 8 H -0.47 -0.10 -0.38 -0.55 7.97 6.48 2rljA7 TRP 8 HA -0.99 0.26 0.86 -0.75 4.62 4.00 2rljA7 TRP 8 HB2 -0.41 0.05 -0.01 -0.04 3.23 2.82 2rljA7 TRP 8 HB3 -0.23 0.06 -0.09 -0.04 3.23 2.92 2rljA7 TRP 8 HD1 -0.09 -0.06 0.05 -0.04 7.22 7.07 2rljA7 TRP 8 HE1 -0.03 0.12 0.09 -0.04 10.20 10.33 2rljA7 TRP 8 HE3 -0.13 0.01 -0.24 -0.04 7.59 7.19 2rljA7 TRP 8 HZ2 0.01 0.03 0.01 -0.04 7.44 7.44 2rljA7 TRP 8 HZ3 0.34 0.03 -0.04 -0.04 7.13 7.42 2rljA7 TRP 8 HH2 0.08 0.03 -0.01 -0.04 7.19 7.25 2rljA7 ILE 9 H -1.72 -0.08 0.02 -0.55 8.25 5.92 2rljA7 ILE 9 HA -0.88 0.10 0.38 -0.75 4.18 3.03 2rljA7 ILE 9 HB -1.63 0.01 0.11 -0.04 1.89 0.34 2rljA7 ILE 9 HG12 -0.22 -0.02 -0.23 -0.04 1.49 0.97 2rljA7 ILE 9 HG13 -0.27 0.02 0.04 -0.04 1.21 0.96 2rljA7 ILE 9 HG23 -0.53 -0.01 0.02 -0.04 0.93 0.37 2rljA7 ILE 9 HD13 -0.23 0.01 -0.02 -0.04 0.88 0.60 2rljA7 PRO 10 HA -0.08 0.04 0.31 -0.51 4.44 4.19 2rljA7 PRO 10 HB2 0.04 0.06 -0.14 -0.04 2.28 2.19 2rljA7 PRO 10 HB3 -0.05 0.03 0.06 -0.04 2.02 2.01 2rljA7 PRO 10 HG2 -0.18 0.12 -0.36 -0.04 2.03 1.57 2rljA7 PRO 10 HG3 -0.11 0.08 -0.08 -0.04 2.03 1.88 2rljA7 PRO 10 HD2 -0.52 -0.25 -0.33 -0.04 3.68 2.53 2rljA7 PRO 10 HD3 -0.29 0.22 0.05 -0.04 3.65 3.59 2rljA7 TYR 11 H -0.19 0.34 -0.80 -0.55 8.29 7.09 2rljA7 TYR 11 HA -0.12 -0.04 0.27 -0.75 4.56 3.92 2rljA7 TYR 11 HB2 -0.52 0.01 0.09 -0.04 3.06 2.60 2rljA7 TYR 11 HB3 -0.31 -0.02 -0.01 -0.04 2.98 2.60 2rljA7 TYR 11 HD2 -0.09 -0.11 -0.05 -0.04 7.15 6.87 2rljA7 TYR 11 HE2 0.02 -0.03 0.01 -0.04 6.85 6.81 2rljA7 PHE 12 H -0.17 0.50 -0.09 -0.55 8.34 8.02 2rljA7 PHE 12 HA 0.05 0.08 0.48 -0.75 4.62 4.48 2rljA7 PHE 12 HB2 -0.05 0.01 0.06 -0.04 3.15 3.13 2rljA7 PHE 12 HB3 0.01 -0.02 0.05 -0.04 3.06 3.05 2rljA7 PHE 12 HD2 -0.01 0.02 0.04 -0.04 7.28 7.29 2rljA7 PHE 12 HE2 0.27 -0.03 -0.02 -0.04 7.38 7.56 2rljA7 PHE 12 HZ 0.20 -0.02 -0.02 -0.04 7.32 7.43 2rljA7 GLY 13 H 0.06 0.05 -0.39 -0.55 8.43 7.60 2rljA7 GLY 13 HA2 0.04 0.01 0.37 -0.51 4.01 3.92 2rljA7 GLY 13 HA3 0.01 -0.10 0.35 -0.51 4.01 3.77 2rljA7 PRO 14 HA 0.01 0.07 0.36 -0.51 4.44 4.37 2rljA7 PRO 14 HB2 0.01 -0.04 -0.04 -0.04 2.28 2.16 2rljA7 PRO 14 HB3 0.00 0.01 0.07 -0.04 2.02 2.07 2rljA7 PRO 14 HG2 0.01 -0.09 0.11 -0.04 2.03 2.02 2rljA7 PRO 14 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 2rljA7 PRO 14 HD2 0.00 0.14 0.25 -0.04 3.68 4.03 2rljA7 PRO 14 HD3 -0.00 0.07 0.16 -0.04 3.65 3.83 2rljA7 ALA 15 H 0.02 0.03 -0.08 -0.55 8.40 7.82 2rljA7 ALA 15 HA -0.00 -0.13 0.27 -0.75 4.34 3.73 2rljA7 ALA 15 HB3 0.00 0.07 -0.09 -0.04 1.41 1.36 2rljA7 ALA 16 H -0.00 0.00 -0.08 -0.55 8.40 7.77 2rljA7 ALA 16 HA -0.01 0.29 0.55 -0.75 4.34 4.43 2rljA7 ALA 16 HB3 -0.00 -0.00 -0.01 -0.04 1.41 1.35