============================================================================= 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 -2.439 -5.030 -1.049 -99.200 -91.000 TRP6 8 1.020 -1.041 -6.891 -1.404 -99.200 -91.000 TYR 11 0.840 1.008 -1.035 3.636 -99.200 -91.000 PHE 12 1.000 4.065 -6.560 -0.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rljA4 GLY 1 HA2 0.04 -0.11 0.17 -0.51 4.01 3.60 2rljA4 GLY 1 HA3 0.03 0.03 0.20 -0.51 4.01 3.75 2rljA4 ALA 2 H 0.04 -0.04 0.13 -0.55 8.40 7.99 2rljA4 ALA 2 HA 0.02 0.30 0.92 -0.75 4.34 4.83 2rljA4 ALA 2 HB3 0.02 -0.03 0.05 -0.04 1.41 1.41 2rljA4 ALA 3 H 0.03 -0.02 0.16 -0.55 8.40 8.02 2rljA4 ALA 3 HA 0.03 -0.04 0.35 -0.75 4.34 3.93 2rljA4 ALA 3 HB3 0.02 0.08 -0.05 -0.04 1.41 1.41 2rljA4 ILE 4 H 0.03 -0.14 0.03 -0.55 8.25 7.61 2rljA4 ILE 4 HA 0.01 0.35 0.86 -0.75 4.18 4.66 2rljA4 ILE 4 HB 0.00 -0.21 -0.05 -0.04 1.89 1.59 2rljA4 ILE 4 HG12 0.00 0.16 -0.16 -0.04 1.49 1.45 2rljA4 ILE 4 HG13 0.01 -0.13 -0.41 -0.04 1.21 0.63 2rljA4 ILE 4 HG23 -0.00 0.03 -0.00 -0.04 0.93 0.91 2rljA4 ILE 4 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.79 2rljA4 GLY 5 H 0.06 -0.12 0.11 -0.55 8.43 7.93 2rljA4 GLY 5 HA2 0.08 0.04 0.31 -0.51 4.01 3.93 2rljA4 GLY 5 HA3 0.06 0.29 0.69 -0.51 4.01 4.55 2rljA4 LEU 6 H 0.07 -0.09 -0.13 -0.55 8.37 7.67 2rljA4 LEU 6 HA 0.21 0.12 0.54 -0.75 4.35 4.48 2rljA4 LEU 6 HB2 0.04 0.19 -0.21 -0.04 1.64 1.62 2rljA4 LEU 6 HB3 -0.05 0.05 -0.07 -0.04 1.64 1.52 2rljA4 LEU 6 HG -0.31 -0.05 0.22 -0.04 1.64 1.46 2rljA4 LEU 6 HD13 -0.35 -0.02 0.11 -0.04 0.93 0.63 2rljA4 LEU 6 HD23 -0.09 0.03 0.02 -0.04 0.89 0.80 2rljA4 ALA 7 H 0.10 -0.01 0.10 -0.55 8.40 8.05 2rljA4 ALA 7 HA -0.16 0.29 0.68 -0.75 4.34 4.40 2rljA4 ALA 7 HB3 -0.00 -0.01 0.15 -0.04 1.41 1.51 2rljA4 TRP 8 H -0.39 -0.02 -0.57 -0.55 7.97 6.44 2rljA4 TRP 8 HA -1.40 0.26 0.86 -0.75 4.62 3.59 2rljA4 TRP 8 HB2 -0.28 0.07 -0.02 -0.04 3.23 2.95 2rljA4 TRP 8 HB3 -0.25 -0.00 -0.04 -0.04 3.23 2.90 2rljA4 TRP 8 HD1 -0.13 -0.23 -0.13 -0.04 7.22 6.69 2rljA4 TRP 8 HE1 -0.04 0.19 0.04 -0.04 10.20 10.35 2rljA4 TRP 8 HE3 0.14 0.00 -0.21 -0.04 7.59 7.48 2rljA4 TRP 8 HZ2 0.04 0.04 0.02 -0.04 7.44 7.50 2rljA4 TRP 8 HZ3 0.58 0.02 -0.05 -0.04 7.13 7.64 2rljA4 TRP 8 HH2 0.18 0.03 -0.01 -0.04 7.19 7.34 2rljA4 ILE 9 H -1.70 0.01 -0.04 -0.55 8.25 5.98 2rljA4 ILE 9 HA -2.09 0.05 0.34 -0.75 4.18 1.71 2rljA4 ILE 9 HB -1.59 -0.02 0.09 -0.04 1.89 0.32 2rljA4 ILE 9 HG12 -0.79 -0.03 -0.07 -0.04 1.49 0.56 2rljA4 ILE 9 HG13 -0.39 0.01 -0.04 -0.04 1.21 0.75 2rljA4 ILE 9 HG23 -0.68 0.02 0.07 -0.04 0.93 0.29 2rljA4 ILE 9 HD13 -0.36 -0.05 -0.34 -0.04 0.88 0.09 2rljA4 PRO 10 HA -0.21 0.25 0.04 -0.51 4.44 4.02 2rljA4 PRO 10 HB2 -0.00 0.06 -0.18 -0.04 2.28 2.12 2rljA4 PRO 10 HB3 -0.12 0.07 0.03 -0.04 2.02 1.96 2rljA4 PRO 10 HG2 -0.33 0.17 -0.43 -0.04 2.03 1.40 2rljA4 PRO 10 HG3 -0.19 0.03 -0.05 -0.04 2.03 1.78 2rljA4 PRO 10 HD2 -0.67 -0.27 -0.37 -0.04 3.68 2.34 2rljA4 PRO 10 HD3 -0.41 0.24 0.06 -0.04 3.65 3.50 2rljA4 TYR 11 H -0.31 0.28 -0.93 -0.55 8.29 6.77 2rljA4 TYR 11 HA -0.05 0.01 0.33 -0.75 4.56 4.09 2rljA4 TYR 11 HB2 -0.10 0.07 0.15 -0.04 3.06 3.14 2rljA4 TYR 11 HB3 0.05 -0.06 0.01 -0.04 2.98 2.93 2rljA4 TYR 11 HD2 0.04 -0.08 -0.06 -0.04 7.15 7.01 2rljA4 TYR 11 HE2 0.05 -0.03 0.03 -0.04 6.85 6.86 2rljA4 PHE 12 H -0.56 0.30 -0.02 -0.55 8.34 7.51 2rljA4 PHE 12 HA 0.05 0.17 0.84 -0.75 4.62 4.93 2rljA4 PHE 12 HB2 0.04 -0.03 0.18 -0.04 3.15 3.31 2rljA4 PHE 12 HB3 0.10 -0.03 0.02 -0.04 3.06 3.10 2rljA4 PHE 12 HD2 0.09 0.00 -0.14 -0.04 7.28 7.19 2rljA4 PHE 12 HE2 0.27 -0.03 -0.07 -0.04 7.38 7.51 2rljA4 PHE 12 HZ -0.21 -0.04 -0.03 -0.04 7.32 7.00 2rljA4 GLY 13 H -0.13 0.29 -0.69 -0.55 8.43 7.36 2rljA4 GLY 13 HA2 0.03 0.06 0.35 -0.51 4.01 3.94 2rljA4 GLY 13 HA3 -0.05 -0.07 0.18 -0.51 4.01 3.56 2rljA4 PRO 14 HA -0.05 0.09 0.43 -0.51 4.44 4.40 2rljA4 PRO 14 HB2 -0.01 -0.08 0.11 -0.04 2.28 2.26 2rljA4 PRO 14 HB3 -0.01 0.03 0.09 -0.04 2.02 2.08 2rljA4 PRO 14 HG2 0.01 0.00 0.06 -0.04 2.03 2.06 2rljA4 PRO 14 HG3 0.00 0.16 0.08 -0.04 2.03 2.24 2rljA4 PRO 14 HD2 0.01 0.06 0.03 -0.04 3.68 3.74 2rljA4 PRO 14 HD3 0.02 0.19 -0.08 -0.04 3.65 3.74 2rljA4 ALA 15 H -0.02 0.14 -0.11 -0.55 8.40 7.87 2rljA4 ALA 15 HA -0.03 0.18 0.72 -0.75 4.34 4.46 2rljA4 ALA 15 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.47 2rljA4 ALA 16 H -0.06 0.41 -0.34 -0.55 8.40 7.87 2rljA4 ALA 16 HA -0.03 0.07 0.17 -0.75 4.34 3.80 2rljA4 ALA 16 HB3 -0.02 0.04 -0.20 -0.04 1.41 1.19