============================================================================= 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 -2.432 -5.052 -0.719 -99.200 -91.000 TRP6 8 1.020 -0.932 -6.868 -0.838 -99.200 -91.000 TYR 11 0.840 1.255 -0.959 3.751 -99.200 -91.000 PHE 12 1.000 4.832 -7.084 1.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rljA12 GLY 1 HA2 0.01 -0.10 0.21 -0.51 4.01 3.62 2rljA12 GLY 1 HA3 0.01 0.01 0.22 -0.51 4.01 3.74 2rljA12 ALA 2 H 0.01 0.16 0.03 -0.55 8.40 8.06 2rljA12 ALA 2 HA 0.02 0.03 0.60 -0.75 4.34 4.24 2rljA12 ALA 2 HB3 0.01 0.06 0.04 -0.04 1.41 1.47 2rljA12 ALA 3 H 0.02 0.07 0.10 -0.55 8.40 8.05 2rljA12 ALA 3 HA 0.01 0.31 0.89 -0.75 4.34 4.80 2rljA12 ALA 3 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 2rljA12 ILE 4 H 0.03 -0.14 0.09 -0.55 8.25 7.69 2rljA12 ILE 4 HA 0.06 0.32 0.94 -0.75 4.18 4.74 2rljA12 ILE 4 HB 0.04 0.06 -0.05 -0.04 1.89 1.90 2rljA12 ILE 4 HG12 0.03 0.03 -0.04 -0.04 1.49 1.48 2rljA12 ILE 4 HG13 0.05 -0.00 -0.20 -0.04 1.21 1.02 2rljA12 ILE 4 HG23 0.03 0.00 -0.01 -0.04 0.93 0.91 2rljA12 ILE 4 HD13 0.06 0.02 0.05 -0.04 0.88 0.98 2rljA12 GLY 5 H 0.05 -0.05 0.07 -0.55 8.43 7.95 2rljA12 GLY 5 HA2 0.10 0.13 0.39 -0.51 4.01 4.12 2rljA12 GLY 5 HA3 0.08 0.11 0.31 -0.51 4.01 4.00 2rljA12 LEU 6 H 0.07 -0.01 -0.73 -0.55 8.37 7.15 2rljA12 LEU 6 HA -0.01 0.18 0.83 -0.75 4.35 4.60 2rljA12 LEU 6 HB2 -0.03 0.09 -0.05 -0.04 1.64 1.62 2rljA12 LEU 6 HB3 -0.13 0.01 0.15 -0.04 1.64 1.63 2rljA12 LEU 6 HG 0.03 0.07 -0.09 -0.04 1.64 1.60 2rljA12 LEU 6 HD13 0.06 0.00 -0.30 -0.04 0.93 0.65 2rljA12 LEU 6 HD23 -0.03 0.02 -0.01 -0.04 0.89 0.83 2rljA12 ALA 7 H 0.15 0.48 -0.37 -0.55 8.40 8.11 2rljA12 ALA 7 HA -0.07 0.21 0.74 -0.75 4.34 4.47 2rljA12 ALA 7 HB3 0.05 0.09 0.16 -0.04 1.41 1.67 2rljA12 TRP 8 H -0.24 -0.03 -0.32 -0.55 7.97 6.82 2rljA12 TRP 8 HA -1.03 0.25 0.88 -0.75 4.62 3.96 2rljA12 TRP 8 HB2 -0.22 0.03 -0.01 -0.04 3.23 2.98 2rljA12 TRP 8 HB3 -0.18 0.04 -0.04 -0.04 3.23 3.01 2rljA12 TRP 8 HD1 -0.09 -0.04 -0.14 -0.04 7.22 6.91 2rljA12 TRP 8 HE1 -0.07 0.25 0.17 -0.04 10.20 10.50 2rljA12 TRP 8 HE3 0.03 0.00 -0.23 -0.04 7.59 7.35 2rljA12 TRP 8 HZ2 -0.10 0.02 0.02 -0.04 7.44 7.34 2rljA12 TRP 8 HZ3 -0.35 0.02 -0.05 -0.04 7.13 6.70 2rljA12 TRP 8 HH2 -0.20 0.01 -0.01 -0.04 7.19 6.94 2rljA12 ILE 9 H -1.69 -0.01 -0.04 -0.55 8.25 5.95 2rljA12 ILE 9 HA -1.00 0.07 0.35 -0.75 4.18 2.85 2rljA12 ILE 9 HB -1.75 0.01 0.08 -0.04 1.89 0.19 2rljA12 ILE 9 HG12 -0.63 -0.01 -0.02 -0.04 1.49 0.80 2rljA12 ILE 9 HG13 -0.49 0.03 -0.06 -0.04 1.21 0.64 2rljA12 ILE 9 HG23 -0.57 -0.01 -0.01 -0.04 0.93 0.30 2rljA12 ILE 9 HD13 -0.21 -0.00 -0.44 -0.04 0.88 0.18 2rljA12 PRO 10 HA -0.04 0.02 0.29 -0.51 4.44 4.20 2rljA12 PRO 10 HB2 0.11 0.08 -0.15 -0.04 2.28 2.28 2rljA12 PRO 10 HB3 -0.02 0.03 0.05 -0.04 2.02 2.04 2rljA12 PRO 10 HG2 -0.15 0.16 -0.41 -0.04 2.03 1.59 2rljA12 PRO 10 HG3 -0.09 0.09 -0.05 -0.04 2.03 1.94 2rljA12 PRO 10 HD2 -0.48 -0.23 -0.46 -0.04 3.68 2.48 2rljA12 PRO 10 HD3 -0.27 0.22 0.01 -0.04 3.65 3.56 2rljA12 TYR 11 H 0.04 0.34 -0.85 -0.55 8.29 7.26 2rljA12 TYR 11 HA 0.02 0.00 0.32 -0.75 4.56 4.15 2rljA12 TYR 11 HB2 0.29 0.06 0.09 -0.04 3.06 3.46 2rljA12 TYR 11 HB3 -0.00 -0.06 0.02 -0.04 2.98 2.89 2rljA12 TYR 11 HD2 0.13 -0.09 -0.06 -0.04 7.15 7.09 2rljA12 TYR 11 HE2 0.11 -0.04 0.03 -0.04 6.85 6.90 2rljA12 PHE 12 H 0.49 0.65 -0.07 -0.55 8.34 8.85 2rljA12 PHE 12 HA 0.05 0.05 0.57 -0.75 4.62 4.53 2rljA12 PHE 12 HB2 -0.07 0.04 0.05 -0.04 3.15 3.13 2rljA12 PHE 12 HB3 -0.00 -0.02 0.02 -0.04 3.06 3.02 2rljA12 PHE 12 HD2 0.05 0.05 0.05 -0.04 7.28 7.38 2rljA12 PHE 12 HE2 0.25 -0.02 -0.04 -0.04 7.38 7.53 2rljA12 PHE 12 HZ 0.22 -0.03 -0.03 -0.04 7.32 7.44 2rljA12 GLY 13 H 0.11 0.11 -0.31 -0.55 8.43 7.80 2rljA12 GLY 13 HA2 0.04 0.09 0.29 -0.51 4.01 3.92 2rljA12 GLY 13 HA3 0.05 0.17 0.86 -0.51 4.01 4.58 2rljA12 PRO 14 HA -0.07 0.03 0.33 -0.51 4.44 4.22 2rljA12 PRO 14 HB2 -0.03 0.02 0.21 -0.04 2.28 2.44 2rljA12 PRO 14 HB3 -0.07 0.00 0.07 -0.04 2.02 1.99 2rljA12 PRO 14 HG2 -0.03 0.04 0.10 -0.04 2.03 2.10 2rljA12 PRO 14 HG3 -0.08 -0.03 0.03 -0.04 2.03 1.91 2rljA12 PRO 14 HD2 -0.00 0.12 0.15 -0.04 3.68 3.90 2rljA12 PRO 14 HD3 0.00 0.21 0.25 -0.04 3.65 4.07 2rljA12 ALA 15 H -0.03 0.37 0.16 -0.55 8.40 8.36 2rljA12 ALA 15 HA -0.02 0.06 0.68 -0.75 4.34 4.32 2rljA12 ALA 15 HB3 -0.00 -0.01 -0.04 -0.04 1.41 1.32 2rljA12 ALA 16 H -0.03 0.07 -0.09 -0.55 8.40 7.81 2rljA12 ALA 16 HA -0.02 0.03 0.17 -0.75 4.34 3.77 2rljA12 ALA 16 HB3 -0.01 0.07 -0.07 -0.04 1.41 1.35