============================================================================= 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 -2.503 -4.895 -0.979 -99.200 -91.000 TRP6 8 1.020 -0.964 -6.680 -1.056 -99.200 -91.000 TYR 11 0.840 1.470 -1.242 3.977 -99.200 -91.000 PHE 12 1.000 4.873 -7.087 0.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rljA9 GLY 1 HA2 0.20 0.06 -0.05 -0.51 4.01 3.71 2rljA9 GLY 1 HA3 0.13 -0.42 0.09 -0.51 4.01 3.31 2rljA9 ALA 2 H 0.03 0.28 0.05 -0.55 8.40 8.22 2rljA9 ALA 2 HA 0.03 0.04 0.30 -0.75 4.34 3.96 2rljA9 ALA 2 HB3 0.05 0.05 -0.03 -0.04 1.41 1.43 2rljA9 ALA 3 H 0.04 -0.08 -0.40 -0.55 8.40 7.41 2rljA9 ALA 3 HA 0.03 0.13 0.40 -0.75 4.34 4.14 2rljA9 ALA 3 HB3 0.04 0.06 -0.00 -0.04 1.41 1.46 2rljA9 ILE 4 H 0.05 0.04 0.08 -0.55 8.25 7.87 2rljA9 ILE 4 HA 0.03 0.33 0.93 -0.75 4.18 4.70 2rljA9 ILE 4 HB 0.02 0.09 -0.03 -0.04 1.89 1.93 2rljA9 ILE 4 HG12 0.03 -0.03 -0.01 -0.04 1.49 1.44 2rljA9 ILE 4 HG13 0.02 0.07 0.12 -0.04 1.21 1.38 2rljA9 ILE 4 HG23 0.03 -0.03 -0.02 -0.04 0.93 0.86 2rljA9 ILE 4 HD13 0.01 0.02 -0.02 -0.04 0.88 0.84 2rljA9 GLY 5 H 0.08 -0.11 0.06 -0.55 8.43 7.91 2rljA9 GLY 5 HA2 0.08 0.14 0.35 -0.51 4.01 4.07 2rljA9 GLY 5 HA3 0.07 0.29 0.77 -0.51 4.01 4.63 2rljA9 LEU 6 H 0.10 -0.00 -0.25 -0.55 8.37 7.67 2rljA9 LEU 6 HA 0.27 0.26 0.90 -0.75 4.35 5.03 2rljA9 LEU 6 HB2 -0.00 0.01 -0.01 -0.04 1.64 1.60 2rljA9 LEU 6 HB3 -0.08 0.01 0.19 -0.04 1.64 1.71 2rljA9 LEU 6 HG 0.13 0.08 -0.07 -0.04 1.64 1.73 2rljA9 LEU 6 HD13 0.07 0.02 -0.34 -0.04 0.93 0.64 2rljA9 LEU 6 HD23 0.00 0.01 -0.02 -0.04 0.89 0.85 2rljA9 ALA 7 H 0.14 -0.03 -0.03 -0.55 8.40 7.93 2rljA9 ALA 7 HA -0.08 0.21 0.73 -0.75 4.34 4.44 2rljA9 ALA 7 HB3 0.03 0.01 0.15 -0.04 1.41 1.57 2rljA9 TRP 8 H -0.42 0.04 -0.60 -0.55 7.97 6.43 2rljA9 TRP 8 HA -0.69 0.26 0.87 -0.75 4.62 4.31 2rljA9 TRP 8 HB2 -0.22 0.04 -0.02 -0.04 3.23 2.98 2rljA9 TRP 8 HB3 -0.15 0.05 -0.13 -0.04 3.23 2.95 2rljA9 TRP 8 HD1 -0.08 -0.17 -0.29 -0.04 7.22 6.63 2rljA9 TRP 8 HE1 -0.06 0.14 0.15 -0.04 10.20 10.39 2rljA9 TRP 8 HE3 0.04 0.00 -0.27 -0.04 7.59 7.32 2rljA9 TRP 8 HZ2 -0.09 0.02 0.03 -0.04 7.44 7.35 2rljA9 TRP 8 HZ3 -0.21 0.01 -0.04 -0.04 7.13 6.85 2rljA9 TRP 8 HH2 -0.19 0.01 -0.00 -0.04 7.19 6.96 2rljA9 ILE 9 H -1.59 -0.01 0.05 -0.55 8.25 6.15 2rljA9 ILE 9 HA -0.90 0.09 0.41 -0.75 4.18 3.02 2rljA9 ILE 9 HB -1.82 0.01 0.14 -0.04 1.89 0.17 2rljA9 ILE 9 HG12 -0.36 -0.05 -0.19 -0.04 1.49 0.85 2rljA9 ILE 9 HG13 -0.76 0.01 0.05 -0.04 1.21 0.47 2rljA9 ILE 9 HG23 -0.55 0.03 0.09 -0.04 0.93 0.46 2rljA9 ILE 9 HD13 -0.36 0.01 -0.00 -0.04 0.88 0.48 2rljA9 PRO 10 HA -0.04 0.04 0.34 -0.51 4.44 4.27 2rljA9 PRO 10 HB2 0.11 0.10 -0.15 -0.04 2.28 2.30 2rljA9 PRO 10 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 2rljA9 PRO 10 HG2 -0.13 0.13 -0.34 -0.04 2.03 1.65 2rljA9 PRO 10 HG3 -0.08 0.05 -0.06 -0.04 2.03 1.90 2rljA9 PRO 10 HD2 -0.45 -0.21 -0.20 -0.04 3.68 2.78 2rljA9 PRO 10 HD3 -0.27 0.20 0.10 -0.04 3.65 3.64 2rljA9 TYR 11 H 0.05 0.27 -0.82 -0.55 8.29 7.24 2rljA9 TYR 11 HA 0.01 0.01 0.31 -0.75 4.56 4.13 2rljA9 TYR 11 HB2 0.20 0.04 0.08 -0.04 3.06 3.34 2rljA9 TYR 11 HB3 -0.06 -0.04 0.03 -0.04 2.98 2.86 2rljA9 TYR 11 HD2 0.11 -0.09 -0.06 -0.04 7.15 7.07 2rljA9 TYR 11 HE2 0.10 -0.03 -0.00 -0.04 6.85 6.87 2rljA9 PHE 12 H 0.48 0.74 -0.09 -0.55 8.34 8.92 2rljA9 PHE 12 HA 0.05 0.07 0.59 -0.75 4.62 4.57 2rljA9 PHE 12 HB2 -0.07 0.01 0.03 -0.04 3.15 3.07 2rljA9 PHE 12 HB3 -0.00 -0.03 -0.02 -0.04 3.06 2.98 2rljA9 PHE 12 HD2 0.03 0.08 0.07 -0.04 7.28 7.42 2rljA9 PHE 12 HE2 0.24 -0.01 -0.03 -0.04 7.38 7.54 2rljA9 PHE 12 HZ 0.22 -0.02 -0.02 -0.04 7.32 7.46 2rljA9 GLY 13 H 0.12 0.07 -0.20 -0.55 8.43 7.87 2rljA9 GLY 13 HA2 0.03 0.02 0.35 -0.51 4.01 3.90 2rljA9 GLY 13 HA3 0.04 0.10 0.63 -0.51 4.01 4.28 2rljA9 PRO 14 HA -0.03 0.06 0.39 -0.51 4.44 4.35 2rljA9 PRO 14 HB2 -0.06 0.09 -0.07 -0.04 2.28 2.19 2rljA9 PRO 14 HB3 -0.11 -0.00 0.04 -0.04 2.02 1.91 2rljA9 PRO 14 HG2 -0.06 0.03 -0.02 -0.04 2.03 1.94 2rljA9 PRO 14 HG3 -0.12 -0.01 -0.02 -0.04 2.03 1.84 2rljA9 PRO 14 HD2 -0.03 0.12 0.17 -0.04 3.68 3.91 2rljA9 PRO 14 HD3 -0.06 0.04 -0.04 -0.04 3.65 3.55 2rljA9 ALA 15 H -0.03 0.13 0.16 -0.55 8.40 8.12 2rljA9 ALA 15 HA -0.01 0.18 0.88 -0.75 4.34 4.63 2rljA9 ALA 15 HB3 -0.01 0.01 0.03 -0.04 1.41 1.41 2rljA9 ALA 16 H -0.01 0.14 0.05 -0.55 8.40 8.03 2rljA9 ALA 16 HA -0.02 0.24 0.69 -0.75 4.34 4.50 2rljA9 ALA 16 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39