============================================================================= 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 -2.497 -4.930 -0.947 -99.200 -91.000 TRP6 8 1.020 -0.988 -6.739 -1.046 -99.200 -91.000 TYR 11 0.840 1.901 -0.710 4.299 -99.200 -91.000 PHE 12 1.000 4.577 -7.089 0.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rljA6 GLY 1 HA2 0.08 -0.09 0.21 -0.51 4.01 3.70 2rljA6 GLY 1 HA3 0.05 -0.01 0.14 -0.51 4.01 3.68 2rljA6 ALA 2 H 0.06 -0.04 0.10 -0.55 8.40 7.98 2rljA6 ALA 2 HA 0.04 0.17 0.47 -0.75 4.34 4.26 2rljA6 ALA 2 HB3 0.05 -0.01 -0.13 -0.04 1.41 1.29 2rljA6 ALA 3 H 0.07 0.05 0.17 -0.55 8.40 8.14 2rljA6 ALA 3 HA 0.06 -0.05 0.38 -0.75 4.34 3.98 2rljA6 ALA 3 HB3 0.03 0.07 -0.01 -0.04 1.41 1.46 2rljA6 ILE 4 H 0.09 -0.13 0.09 -0.55 8.25 7.74 2rljA6 ILE 4 HA 0.04 0.36 0.89 -0.75 4.18 4.72 2rljA6 ILE 4 HB 0.07 -0.19 -0.01 -0.04 1.89 1.72 2rljA6 ILE 4 HG12 0.04 0.16 -0.17 -0.04 1.49 1.48 2rljA6 ILE 4 HG13 0.05 -0.15 -0.42 -0.04 1.21 0.66 2rljA6 ILE 4 HG23 0.04 0.03 0.01 -0.04 0.93 0.96 2rljA6 ILE 4 HD13 0.03 0.02 -0.06 -0.04 0.88 0.83 2rljA6 GLY 5 H 0.13 -0.14 0.11 -0.55 8.43 7.98 2rljA6 GLY 5 HA2 0.11 0.06 0.31 -0.51 4.01 3.98 2rljA6 GLY 5 HA3 0.10 0.34 0.86 -0.51 4.01 4.79 2rljA6 LEU 6 H 0.15 0.00 -0.11 -0.55 8.37 7.87 2rljA6 LEU 6 HA 0.16 0.22 0.84 -0.75 4.35 4.81 2rljA6 LEU 6 HB2 0.03 0.03 -0.03 -0.04 1.64 1.63 2rljA6 LEU 6 HB3 -0.04 0.03 0.18 -0.04 1.64 1.76 2rljA6 LEU 6 HG 0.09 -0.02 -0.44 -0.04 1.64 1.24 2rljA6 LEU 6 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 2rljA6 LEU 6 HD23 0.12 0.06 0.02 -0.04 0.89 1.05 2rljA6 ALA 7 H 0.24 -0.07 0.03 -0.55 8.40 8.07 2rljA6 ALA 7 HA 0.05 0.32 0.79 -0.75 4.34 4.74 2rljA6 ALA 7 HB3 0.11 0.00 0.13 -0.04 1.41 1.61 2rljA6 TRP 8 H -0.19 -0.01 -0.50 -0.55 7.97 6.72 2rljA6 TRP 8 HA 0.03 0.27 0.88 -0.75 4.62 5.04 2rljA6 TRP 8 HB2 -0.08 0.07 -0.02 -0.04 3.23 3.16 2rljA6 TRP 8 HB3 -0.03 -0.02 -0.12 -0.04 3.23 3.01 2rljA6 TRP 8 HD1 0.00 -0.29 -0.33 -0.04 7.22 6.57 2rljA6 TRP 8 HE1 -0.02 0.32 0.10 -0.04 10.20 10.56 2rljA6 TRP 8 HE3 0.08 0.01 -0.25 -0.04 7.59 7.39 2rljA6 TRP 8 HZ2 -0.08 0.04 0.02 -0.04 7.44 7.38 2rljA6 TRP 8 HZ3 -0.34 0.02 -0.04 -0.04 7.13 6.72 2rljA6 TRP 8 HH2 -0.21 0.02 -0.00 -0.04 7.19 6.96 2rljA6 ILE 9 H -1.33 -0.07 0.01 -0.55 8.25 6.31 2rljA6 ILE 9 HA -0.72 0.09 0.42 -0.75 4.18 3.22 2rljA6 ILE 9 HB -1.78 -0.00 0.12 -0.04 1.89 0.18 2rljA6 ILE 9 HG12 -0.30 -0.02 -0.18 -0.04 1.49 0.96 2rljA6 ILE 9 HG13 -0.73 -0.00 0.06 -0.04 1.21 0.49 2rljA6 ILE 9 HG23 -0.46 0.02 0.04 -0.04 0.93 0.49 2rljA6 ILE 9 HD13 -0.33 0.02 -0.01 -0.04 0.88 0.51 2rljA6 PRO 10 HA -0.02 0.13 0.30 -0.51 4.44 4.34 2rljA6 PRO 10 HB2 -0.01 0.08 -0.17 -0.04 2.28 2.13 2rljA6 PRO 10 HB3 -0.02 0.06 0.04 -0.04 2.02 2.06 2rljA6 PRO 10 HG2 0.20 0.09 -0.35 -0.04 2.03 1.94 2rljA6 PRO 10 HG3 0.03 0.06 -0.05 -0.04 2.03 2.02 2rljA6 PRO 10 HD2 -0.16 -0.29 -0.23 -0.04 3.68 2.96 2rljA6 PRO 10 HD3 -0.15 0.24 0.09 -0.04 3.65 3.80 2rljA6 TYR 11 H 0.50 0.19 -0.95 -0.55 8.29 7.48 2rljA6 TYR 11 HA 0.01 0.03 0.29 -0.75 4.56 4.13 2rljA6 TYR 11 HB2 0.18 0.10 0.09 -0.04 3.06 3.40 2rljA6 TYR 11 HB3 -0.07 -0.04 -0.02 -0.04 2.98 2.81 2rljA6 TYR 11 HD2 0.05 -0.04 -0.08 -0.04 7.15 7.03 2rljA6 TYR 11 HE2 0.06 0.02 0.01 -0.04 6.85 6.90 2rljA6 PHE 12 H 0.52 0.66 -0.01 -0.55 8.34 8.95 2rljA6 PHE 12 HA 0.05 0.05 0.52 -0.75 4.62 4.48 2rljA6 PHE 12 HB2 -0.06 0.05 0.10 -0.04 3.15 3.19 2rljA6 PHE 12 HB3 -0.00 -0.04 0.06 -0.04 3.06 3.04 2rljA6 PHE 12 HD2 0.04 0.06 0.10 -0.04 7.28 7.43 2rljA6 PHE 12 HE2 0.22 -0.01 -0.02 -0.04 7.38 7.52 2rljA6 PHE 12 HZ 0.20 -0.02 -0.02 -0.04 7.32 7.44 2rljA6 GLY 13 H 0.11 0.15 -0.40 -0.55 8.43 7.75 2rljA6 GLY 13 HA2 0.04 0.17 0.91 -0.51 4.01 4.62 2rljA6 GLY 13 HA3 0.02 -0.12 0.29 -0.51 4.01 3.69 2rljA6 PRO 14 HA -0.04 0.09 0.39 -0.51 4.44 4.38 2rljA6 PRO 14 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.22 2rljA6 PRO 14 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 2rljA6 PRO 14 HG2 -0.01 -0.04 -0.06 -0.04 2.03 1.89 2rljA6 PRO 14 HG3 -0.01 0.02 0.01 -0.04 2.03 2.01 2rljA6 PRO 14 HD2 0.01 0.06 0.20 -0.04 3.68 3.90 2rljA6 PRO 14 HD3 0.01 0.26 -0.21 -0.04 3.65 3.67 2rljA6 ALA 15 H -0.03 0.13 0.15 -0.55 8.40 8.10 2rljA6 ALA 15 HA -0.02 0.19 0.90 -0.75 4.34 4.66 2rljA6 ALA 15 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 2rljA6 ALA 16 H -0.01 0.25 0.04 -0.55 8.40 8.14 2rljA6 ALA 16 HA -0.01 0.25 0.70 -0.75 4.34 4.52 2rljA6 ALA 16 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36