============================================================================= 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 -2.220 -5.133 -1.115 -99.200 -91.000 TRP6 8 1.020 -0.691 -6.926 -1.164 -99.200 -91.000 TYR 11 0.840 1.149 -0.997 3.682 -99.200 -91.000 PHE 12 1.000 4.872 -7.092 1.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rljA15 GLY 1 HA2 0.02 0.09 0.15 -0.51 4.01 3.75 2rljA15 GLY 1 HA3 0.02 -0.12 0.26 -0.51 4.01 3.66 2rljA15 ALA 2 H 0.02 0.13 0.06 -0.55 8.40 8.07 2rljA15 ALA 2 HA 0.03 0.24 0.80 -0.75 4.34 4.65 2rljA15 ALA 2 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2rljA15 ALA 3 H 0.02 -0.14 -0.02 -0.55 8.40 7.71 2rljA15 ALA 3 HA 0.01 0.29 0.80 -0.75 4.34 4.69 2rljA15 ALA 3 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 2rljA15 ILE 4 H 0.03 -0.09 0.16 -0.55 8.25 7.79 2rljA15 ILE 4 HA 0.04 0.31 0.91 -0.75 4.18 4.69 2rljA15 ILE 4 HB 0.03 0.04 -0.02 -0.04 1.89 1.89 2rljA15 ILE 4 HG12 0.03 0.02 -0.02 -0.04 1.49 1.48 2rljA15 ILE 4 HG13 0.04 0.01 -0.15 -0.04 1.21 1.08 2rljA15 ILE 4 HG23 0.03 0.02 0.01 -0.04 0.93 0.94 2rljA15 ILE 4 HD13 0.05 0.02 0.07 -0.04 0.88 0.98 2rljA15 GLY 5 H 0.04 -0.12 0.06 -0.55 8.43 7.87 2rljA15 GLY 5 HA2 0.06 0.13 0.47 -0.51 4.01 4.16 2rljA15 GLY 5 HA3 0.05 0.26 0.30 -0.51 4.01 4.11 2rljA15 LEU 6 H 0.08 -0.06 -0.71 -0.55 8.37 7.13 2rljA15 LEU 6 HA 0.31 0.21 0.83 -0.75 4.35 4.95 2rljA15 LEU 6 HB2 0.03 -0.02 -0.12 -0.04 1.64 1.49 2rljA15 LEU 6 HB3 0.01 0.01 0.14 -0.04 1.64 1.76 2rljA15 LEU 6 HG 0.07 0.15 -0.14 -0.04 1.64 1.68 2rljA15 LEU 6 HD13 0.03 0.00 0.06 -0.04 0.93 0.98 2rljA15 LEU 6 HD23 0.18 0.02 -0.06 -0.04 0.89 0.99 2rljA15 ALA 7 H 0.15 0.33 -0.51 -0.55 8.40 7.83 2rljA15 ALA 7 HA -0.09 0.21 0.82 -0.75 4.34 4.52 2rljA15 ALA 7 HB3 0.03 0.05 0.07 -0.04 1.41 1.52 2rljA15 TRP 8 H -0.23 0.04 -0.28 -0.55 7.97 6.96 2rljA15 TRP 8 HA -0.99 0.25 0.87 -0.75 4.62 3.99 2rljA15 TRP 8 HB2 -0.20 0.03 -0.00 -0.04 3.23 3.00 2rljA15 TRP 8 HB3 -0.17 0.05 -0.04 -0.04 3.23 3.03 2rljA15 TRP 8 HD1 -0.09 0.02 -0.02 -0.04 7.22 7.08 2rljA15 TRP 8 HE1 -0.07 0.06 0.06 -0.04 10.20 10.21 2rljA15 TRP 8 HE3 0.03 -0.00 -0.23 -0.04 7.59 7.35 2rljA15 TRP 8 HZ2 -0.10 0.02 0.01 -0.04 7.44 7.32 2rljA15 TRP 8 HZ3 -0.38 0.01 -0.05 -0.04 7.13 6.67 2rljA15 TRP 8 HH2 -0.21 0.01 -0.01 -0.04 7.19 6.94 2rljA15 ILE 9 H -1.63 0.01 -0.00 -0.55 8.25 6.08 2rljA15 ILE 9 HA -0.98 0.08 0.37 -0.75 4.18 2.89 2rljA15 ILE 9 HB -1.75 0.01 0.08 -0.04 1.89 0.18 2rljA15 ILE 9 HG12 -0.62 -0.02 -0.01 -0.04 1.49 0.80 2rljA15 ILE 9 HG13 -0.49 0.04 -0.05 -0.04 1.21 0.67 2rljA15 ILE 9 HG23 -0.57 -0.01 -0.01 -0.04 0.93 0.31 2rljA15 ILE 9 HD13 -0.21 0.00 -0.45 -0.04 0.88 0.18 2rljA15 PRO 10 HA -0.04 0.01 0.28 -0.51 4.44 4.18 2rljA15 PRO 10 HB2 0.11 0.09 -0.16 -0.04 2.28 2.28 2rljA15 PRO 10 HB3 -0.02 0.02 0.04 -0.04 2.02 2.02 2rljA15 PRO 10 HG2 -0.16 0.20 -0.41 -0.04 2.03 1.62 2rljA15 PRO 10 HG3 -0.09 0.08 -0.08 -0.04 2.03 1.90 2rljA15 PRO 10 HD2 -0.47 -0.20 -0.38 -0.04 3.68 2.59 2rljA15 PRO 10 HD3 -0.27 0.20 -0.01 -0.04 3.65 3.53 2rljA15 TYR 11 H 0.05 0.31 -0.88 -0.55 8.29 7.22 2rljA15 TYR 11 HA 0.02 -0.00 0.32 -0.75 4.56 4.15 2rljA15 TYR 11 HB2 0.29 0.08 0.10 -0.04 3.06 3.49 2rljA15 TYR 11 HB3 -0.00 -0.06 0.02 -0.04 2.98 2.89 2rljA15 TYR 11 HD2 0.13 -0.09 -0.06 -0.04 7.15 7.08 2rljA15 TYR 11 HE2 0.10 -0.03 0.02 -0.04 6.85 6.90 2rljA15 PHE 12 H 0.49 0.64 -0.06 -0.55 8.34 8.87 2rljA15 PHE 12 HA 0.05 0.05 0.57 -0.75 4.62 4.53 2rljA15 PHE 12 HB2 -0.07 0.06 0.07 -0.04 3.15 3.16 2rljA15 PHE 12 HB3 -0.00 -0.03 0.03 -0.04 3.06 3.02 2rljA15 PHE 12 HD2 0.05 0.04 0.05 -0.04 7.28 7.39 2rljA15 PHE 12 HE2 0.25 -0.02 -0.03 -0.04 7.38 7.54 2rljA15 PHE 12 HZ 0.22 -0.03 -0.02 -0.04 7.32 7.45 2rljA15 GLY 13 H 0.11 0.13 -0.31 -0.55 8.43 7.82 2rljA15 GLY 13 HA2 0.04 0.05 0.31 -0.51 4.01 3.90 2rljA15 GLY 13 HA3 0.05 0.17 0.87 -0.51 4.01 4.58 2rljA15 PRO 14 HA -0.06 0.11 0.52 -0.51 4.44 4.50 2rljA15 PRO 14 HB2 -0.05 0.13 -0.00 -0.04 2.28 2.32 2rljA15 PRO 14 HB3 -0.08 -0.04 0.03 -0.04 2.02 1.89 2rljA15 PRO 14 HG2 -0.02 -0.02 0.11 -0.04 2.03 2.06 2rljA15 PRO 14 HG3 -0.03 0.02 0.09 -0.04 2.03 2.07 2rljA15 PRO 14 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 2rljA15 PRO 14 HD3 0.01 0.22 0.27 -0.04 3.65 4.10 2rljA15 ALA 15 H -0.01 0.06 0.02 -0.55 8.40 7.93 2rljA15 ALA 15 HA -0.01 -0.00 0.31 -0.75 4.34 3.89 2rljA15 ALA 15 HB3 -0.01 0.03 -0.14 -0.04 1.41 1.25 2rljA15 ALA 16 H -0.01 0.11 0.04 -0.55 8.40 7.99 2rljA15 ALA 16 HA -0.01 0.02 0.19 -0.75 4.34 3.79 2rljA15 ALA 16 HB3 -0.01 0.04 -0.05 -0.04 1.41 1.34