============================================================================= 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 -2.539 -4.906 -0.714 -99.200 -91.000 TRP6 8 1.020 -0.980 -6.675 -0.768 -99.200 -91.000 TYR 11 0.840 1.501 -1.207 3.980 -99.200 -91.000 PHE 12 1.000 4.966 -6.941 1.146 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rljA14 GLY 1 HA2 0.01 0.05 0.08 -0.51 4.01 3.64 2rljA14 GLY 1 HA3 0.02 -0.29 0.11 -0.51 4.01 3.34 2rljA14 ALA 2 H 0.02 -0.01 0.04 -0.55 8.40 7.91 2rljA14 ALA 2 HA 0.01 0.23 0.63 -0.75 4.34 4.46 2rljA14 ALA 2 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 2rljA14 ALA 3 H 0.04 -0.21 -0.05 -0.55 8.40 7.63 2rljA14 ALA 3 HA 0.02 0.32 0.90 -0.75 4.34 4.83 2rljA14 ALA 3 HB3 0.04 -0.02 0.06 -0.04 1.41 1.45 2rljA14 ILE 4 H 0.07 -0.09 0.19 -0.55 8.25 7.88 2rljA14 ILE 4 HA 0.03 0.35 0.90 -0.75 4.18 4.70 2rljA14 ILE 4 HB 0.01 0.07 0.01 -0.04 1.89 1.94 2rljA14 ILE 4 HG12 0.05 -0.01 -0.02 -0.04 1.49 1.46 2rljA14 ILE 4 HG13 0.01 0.09 0.11 -0.04 1.21 1.38 2rljA14 ILE 4 HG23 0.10 -0.06 0.03 -0.04 0.93 0.96 2rljA14 ILE 4 HD13 -0.03 0.00 -0.01 -0.04 0.88 0.80 2rljA14 GLY 5 H 0.08 -0.22 0.13 -0.55 8.43 7.88 2rljA14 GLY 5 HA2 0.04 0.26 0.29 -0.51 4.01 4.09 2rljA14 GLY 5 HA3 0.06 0.29 0.83 -0.51 4.01 4.67 2rljA14 LEU 6 H 0.18 -0.01 0.12 -0.55 8.37 8.12 2rljA14 LEU 6 HA 0.09 -0.02 0.39 -0.75 4.35 4.06 2rljA14 LEU 6 HB2 -0.04 0.27 -0.06 -0.04 1.64 1.77 2rljA14 LEU 6 HB3 -0.17 0.04 0.28 -0.04 1.64 1.74 2rljA14 LEU 6 HG 0.05 -0.26 -0.02 -0.04 1.64 1.37 2rljA14 LEU 6 HD13 -0.03 0.05 0.02 -0.04 0.93 0.93 2rljA14 LEU 6 HD23 0.11 0.01 0.10 -0.04 0.89 1.07 2rljA14 ALA 7 H 0.15 0.06 -0.42 -0.55 8.40 7.64 2rljA14 ALA 7 HA -0.07 0.25 0.72 -0.75 4.34 4.49 2rljA14 ALA 7 HB3 0.04 0.03 0.05 -0.04 1.41 1.50 2rljA14 TRP 8 H -0.40 -0.10 -0.52 -0.55 7.97 6.40 2rljA14 TRP 8 HA -0.71 0.28 0.88 -0.75 4.62 4.32 2rljA14 TRP 8 HB2 -0.25 0.07 -0.01 -0.04 3.23 3.00 2rljA14 TRP 8 HB3 -0.15 0.03 -0.10 -0.04 3.23 2.97 2rljA14 TRP 8 HD1 -0.08 -0.13 -0.03 -0.04 7.22 6.94 2rljA14 TRP 8 HE1 -0.06 -0.06 0.06 -0.04 10.20 10.10 2rljA14 TRP 8 HE3 0.02 0.03 -0.27 -0.04 7.59 7.33 2rljA14 TRP 8 HZ2 -0.09 0.00 0.02 -0.04 7.44 7.33 2rljA14 TRP 8 HZ3 -0.23 0.04 -0.04 -0.04 7.13 6.86 2rljA14 TRP 8 HH2 -0.19 0.04 -0.00 -0.04 7.19 6.99 2rljA14 ILE 9 H -1.66 -0.10 0.01 -0.55 8.25 5.95 2rljA14 ILE 9 HA -0.96 0.08 0.40 -0.75 4.18 2.94 2rljA14 ILE 9 HB -1.83 -0.05 0.13 -0.04 1.89 0.10 2rljA14 ILE 9 HG12 -0.34 -0.02 -0.17 -0.04 1.49 0.91 2rljA14 ILE 9 HG13 -0.71 0.00 0.06 -0.04 1.21 0.52 2rljA14 ILE 9 HG23 -0.54 0.03 0.07 -0.04 0.93 0.44 2rljA14 ILE 9 HD13 -0.34 0.01 0.00 -0.04 0.88 0.51 2rljA14 PRO 10 HA -0.04 0.06 0.34 -0.51 4.44 4.29 2rljA14 PRO 10 HB2 0.11 0.09 -0.15 -0.04 2.28 2.28 2rljA14 PRO 10 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 2rljA14 PRO 10 HG2 -0.12 0.10 -0.35 -0.04 2.03 1.62 2rljA14 PRO 10 HG3 -0.08 0.09 -0.05 -0.04 2.03 1.95 2rljA14 PRO 10 HD2 -0.46 -0.28 -0.29 -0.04 3.68 2.62 2rljA14 PRO 10 HD3 -0.26 0.23 0.10 -0.04 3.65 3.67 2rljA14 TYR 11 H 0.05 0.27 -0.82 -0.55 8.29 7.24 2rljA14 TYR 11 HA -0.01 0.02 0.29 -0.75 4.56 4.10 2rljA14 TYR 11 HB2 0.18 0.01 0.07 -0.04 3.06 3.28 2rljA14 TYR 11 HB3 -0.12 -0.05 0.03 -0.04 2.98 2.80 2rljA14 TYR 11 HD2 0.11 -0.08 -0.06 -0.04 7.15 7.08 2rljA14 TYR 11 HE2 0.10 -0.03 0.00 -0.04 6.85 6.88 2rljA14 PHE 12 H 0.44 0.77 -0.12 -0.55 8.34 8.88 2rljA14 PHE 12 HA 0.05 0.10 0.69 -0.75 4.62 4.70 2rljA14 PHE 12 HB2 -0.06 0.01 0.08 -0.04 3.15 3.13 2rljA14 PHE 12 HB3 0.00 -0.05 0.04 -0.04 3.06 3.02 2rljA14 PHE 12 HD2 0.03 0.10 0.07 -0.04 7.28 7.44 2rljA14 PHE 12 HE2 0.24 -0.02 -0.03 -0.04 7.38 7.53 2rljA14 PHE 12 HZ 0.22 -0.03 -0.03 -0.04 7.32 7.44 2rljA14 GLY 13 H 0.11 0.06 -0.13 -0.55 8.43 7.93 2rljA14 GLY 13 HA2 0.03 -0.02 0.38 -0.51 4.01 3.90 2rljA14 GLY 13 HA3 0.01 -0.08 0.32 -0.51 4.01 3.74 2rljA14 PRO 14 HA 0.01 0.03 0.46 -0.51 4.44 4.44 2rljA14 PRO 14 HB2 0.01 -0.05 0.01 -0.04 2.28 2.20 2rljA14 PRO 14 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 2rljA14 PRO 14 HG2 0.02 -0.07 0.11 -0.04 2.03 2.05 2rljA14 PRO 14 HG3 0.03 0.12 0.16 -0.04 2.03 2.31 2rljA14 PRO 14 HD2 0.02 -0.02 0.22 -0.04 3.68 3.86 2rljA14 PRO 14 HD3 0.05 0.24 0.36 -0.04 3.65 4.26 2rljA14 ALA 15 H 0.00 0.05 0.15 -0.55 8.40 8.06 2rljA14 ALA 15 HA 0.00 -0.01 0.33 -0.75 4.34 3.91 2rljA14 ALA 15 HB3 0.00 0.00 -0.09 -0.04 1.41 1.29 2rljA14 ALA 16 H 0.00 0.12 0.06 -0.55 8.40 8.03 2rljA14 ALA 16 HA -0.00 0.32 0.71 -0.75 4.34 4.62 2rljA14 ALA 16 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38