============================================================================= 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 -2.386 -5.041 -1.155 -99.200 -91.000 TRP6 8 1.020 -0.902 -6.872 -1.201 -99.200 -91.000 TYR 11 0.840 2.208 -0.275 4.223 -99.200 -91.000 PHE 12 1.000 4.084 -6.979 0.851 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rljA10 GLY 1 HA2 0.01 -0.24 0.19 -0.51 4.01 3.46 2rljA10 GLY 1 HA3 0.01 0.03 0.08 -0.51 4.01 3.61 2rljA10 ALA 2 H 0.02 -0.16 0.08 -0.55 8.40 7.79 2rljA10 ALA 2 HA 0.01 0.30 0.92 -0.75 4.34 4.81 2rljA10 ALA 2 HB3 0.01 0.00 0.01 -0.04 1.41 1.39 2rljA10 ALA 3 H 0.03 -0.13 0.13 -0.55 8.40 7.88 2rljA10 ALA 3 HA 0.02 0.25 0.65 -0.75 4.34 4.50 2rljA10 ALA 3 HB3 0.04 0.00 0.17 -0.04 1.41 1.57 2rljA10 ILE 4 H 0.04 -0.18 0.20 -0.55 8.25 7.76 2rljA10 ILE 4 HA 0.02 0.37 0.87 -0.75 4.18 4.68 2rljA10 ILE 4 HB 0.01 0.10 -0.07 -0.04 1.89 1.89 2rljA10 ILE 4 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.40 2rljA10 ILE 4 HG13 0.01 0.10 0.09 -0.04 1.21 1.36 2rljA10 ILE 4 HG23 0.01 -0.05 -0.03 -0.04 0.93 0.82 2rljA10 ILE 4 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 2rljA10 GLY 5 H 0.07 -0.21 0.15 -0.55 8.43 7.90 2rljA10 GLY 5 HA2 0.06 0.06 0.33 -0.51 4.01 3.95 2rljA10 GLY 5 HA3 0.06 0.35 0.84 -0.51 4.01 4.75 2rljA10 LEU 6 H 0.09 -0.04 -0.11 -0.55 8.37 7.77 2rljA10 LEU 6 HA 0.40 0.17 0.59 -0.75 4.35 4.76 2rljA10 LEU 6 HB2 0.09 0.18 -0.19 -0.04 1.64 1.68 2rljA10 LEU 6 HB3 0.00 0.03 -0.04 -0.04 1.64 1.60 2rljA10 LEU 6 HG -0.21 -0.08 0.23 -0.04 1.64 1.54 2rljA10 LEU 6 HD13 -0.04 -0.00 0.11 -0.04 0.93 0.96 2rljA10 LEU 6 HD23 -0.04 0.02 0.02 -0.04 0.89 0.85 2rljA10 ALA 7 H 0.17 -0.02 0.08 -0.55 8.40 8.08 2rljA10 ALA 7 HA -0.11 0.27 0.78 -0.75 4.34 4.53 2rljA10 ALA 7 HB3 0.01 -0.01 0.20 -0.04 1.41 1.57 2rljA10 TRP 8 H -0.30 0.07 -0.51 -0.55 7.97 6.68 2rljA10 TRP 8 HA 0.02 0.25 0.90 -0.75 4.62 5.04 2rljA10 TRP 8 HB2 -0.05 0.07 0.01 -0.04 3.23 3.22 2rljA10 TRP 8 HB3 -0.02 -0.01 -0.11 -0.04 3.23 3.05 2rljA10 TRP 8 HD1 -0.05 -0.24 -0.17 -0.04 7.22 6.72 2rljA10 TRP 8 HE1 -0.04 0.13 0.06 -0.04 10.20 10.31 2rljA10 TRP 8 HE3 -0.33 0.00 -0.21 -0.04 7.59 7.00 2rljA10 TRP 8 HZ2 -0.00 0.04 0.01 -0.04 7.44 7.45 2rljA10 TRP 8 HZ3 0.08 0.03 -0.04 -0.04 7.13 7.16 2rljA10 TRP 8 HH2 0.10 0.03 -0.01 -0.04 7.19 7.27 2rljA10 ILE 9 H -1.44 -0.02 0.06 -0.55 8.25 6.29 2rljA10 ILE 9 HA -1.49 0.11 0.48 -0.75 4.18 2.53 2rljA10 ILE 9 HB -1.94 0.01 0.11 -0.04 1.89 0.03 2rljA10 ILE 9 HG12 -0.38 -0.04 -0.17 -0.04 1.49 0.86 2rljA10 ILE 9 HG13 -0.57 0.02 0.05 -0.04 1.21 0.67 2rljA10 ILE 9 HG23 -0.58 0.02 0.05 -0.04 0.93 0.38 2rljA10 ILE 9 HD13 -0.26 0.02 -0.03 -0.04 0.88 0.57 2rljA10 PRO 10 HA -0.23 0.07 0.30 -0.51 4.44 4.07 2rljA10 PRO 10 HB2 -0.42 0.09 -0.13 -0.04 2.28 1.77 2rljA10 PRO 10 HB3 -0.24 0.05 0.06 -0.04 2.02 1.84 2rljA10 PRO 10 HG2 -0.52 0.10 -0.31 -0.04 2.03 1.26 2rljA10 PRO 10 HG3 -0.28 0.05 -0.04 -0.04 2.03 1.72 2rljA10 PRO 10 HD2 -0.50 -0.26 -0.13 -0.04 3.68 2.76 2rljA10 PRO 10 HD3 -0.36 0.25 0.13 -0.04 3.65 3.62 2rljA10 TYR 11 H -0.36 0.17 -0.82 -0.55 8.29 6.72 2rljA10 TYR 11 HA 0.01 0.05 0.39 -0.75 4.56 4.26 2rljA10 TYR 11 HB2 -0.07 0.10 0.12 -0.04 3.06 3.17 2rljA10 TYR 11 HB3 0.12 0.00 0.00 -0.04 2.98 3.07 2rljA10 TYR 11 HD2 0.00 0.17 0.07 -0.04 7.15 7.35 2rljA10 TYR 11 HE2 0.03 -0.01 0.03 -0.04 6.85 6.86 2rljA10 PHE 12 H -0.03 0.31 0.02 -0.55 8.34 8.09 2rljA10 PHE 12 HA 0.04 0.08 0.31 -0.75 4.62 4.30 2rljA10 PHE 12 HB2 -0.11 0.05 0.06 -0.04 3.15 3.10 2rljA10 PHE 12 HB3 -0.02 0.00 0.04 -0.04 3.06 3.04 2rljA10 PHE 12 HD2 0.04 -0.04 -0.03 -0.04 7.28 7.21 2rljA10 PHE 12 HE2 0.30 -0.02 -0.01 -0.04 7.38 7.62 2rljA10 PHE 12 HZ 0.34 -0.02 -0.01 -0.04 7.32 7.58 2rljA10 GLY 13 H 0.03 0.19 -0.89 -0.55 8.43 7.21 2rljA10 GLY 13 HA2 0.01 -0.04 0.26 -0.51 4.01 3.73 2rljA10 GLY 13 HA3 -0.02 0.07 0.28 -0.51 4.01 3.83 2rljA10 PRO 14 HA 0.02 0.03 0.44 -0.51 4.44 4.41 2rljA10 PRO 14 HB2 0.04 0.01 -0.00 -0.04 2.28 2.28 2rljA10 PRO 14 HB3 0.02 -0.03 0.11 -0.04 2.02 2.08 2rljA10 PRO 14 HG2 0.08 0.10 0.09 -0.04 2.03 2.27 2rljA10 PRO 14 HG3 0.04 -0.04 0.08 -0.04 2.03 2.07 2rljA10 PRO 14 HD2 0.05 0.35 0.15 -0.04 3.68 4.19 2rljA10 PRO 14 HD3 -0.00 0.03 0.18 -0.04 3.65 3.81 2rljA10 ALA 15 H 0.09 0.36 -0.51 -0.55 8.40 7.79 2rljA10 ALA 15 HA 0.04 0.08 0.61 -0.75 4.34 4.32 2rljA10 ALA 15 HB3 0.09 -0.03 0.08 -0.04 1.41 1.51 2rljA10 ALA 16 H 0.02 0.28 -0.65 -0.55 8.40 7.51 2rljA10 ALA 16 HA -0.01 0.08 0.45 -0.75 4.34 4.10 2rljA10 ALA 16 HB3 0.01 0.07 0.00 -0.04 1.41 1.46