============================================================================= 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 -2.484 -4.938 -0.993 -99.200 -91.000 TRP6 8 1.020 -0.998 -6.762 -1.130 -99.200 -91.000 TYR 11 0.840 1.222 -1.356 3.727 -99.200 -91.000 PHE 12 1.000 5.040 -7.108 1.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rljA19 GLY 1 HA2 0.19 -0.47 -0.11 -0.51 4.01 3.11 2rljA19 GLY 1 HA3 0.06 0.23 0.10 -0.51 4.01 3.89 2rljA19 ALA 2 H 0.06 0.07 0.10 -0.55 8.40 8.08 2rljA19 ALA 2 HA 0.02 0.29 0.90 -0.75 4.34 4.80 2rljA19 ALA 2 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 2rljA19 ALA 3 H 0.04 -0.01 0.16 -0.55 8.40 8.05 2rljA19 ALA 3 HA 0.02 0.18 0.50 -0.75 4.34 4.29 2rljA19 ALA 3 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2rljA19 ILE 4 H 0.04 -0.12 0.03 -0.55 8.25 7.65 2rljA19 ILE 4 HA 0.02 0.35 0.84 -0.75 4.18 4.64 2rljA19 ILE 4 HB 0.02 -0.15 -0.04 -0.04 1.89 1.68 2rljA19 ILE 4 HG12 0.02 -0.11 -0.23 -0.04 1.49 1.13 2rljA19 ILE 4 HG13 0.01 0.04 -0.06 -0.04 1.21 1.16 2rljA19 ILE 4 HG23 0.02 0.03 0.04 -0.04 0.93 0.97 2rljA19 ILE 4 HD13 0.01 0.05 -0.07 -0.04 0.88 0.83 2rljA19 GLY 5 H 0.06 -0.15 -0.35 -0.55 8.43 7.45 2rljA19 GLY 5 HA2 0.08 0.34 0.16 -0.51 4.01 4.07 2rljA19 GLY 5 HA3 0.07 0.25 0.50 -0.51 4.01 4.32 2rljA19 LEU 6 H 0.09 0.00 -0.70 -0.55 8.37 7.21 2rljA19 LEU 6 HA 0.31 0.24 0.86 -0.75 4.35 5.00 2rljA19 LEU 6 HB2 0.00 0.03 -0.01 -0.04 1.64 1.62 2rljA19 LEU 6 HB3 -0.07 -0.01 0.19 -0.04 1.64 1.71 2rljA19 LEU 6 HG 0.16 0.07 -0.07 -0.04 1.64 1.76 2rljA19 LEU 6 HD13 0.08 0.06 -0.29 -0.04 0.93 0.74 2rljA19 LEU 6 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 2rljA19 ALA 7 H 0.14 0.03 -0.13 -0.55 8.40 7.90 2rljA19 ALA 7 HA -0.10 0.26 0.76 -0.75 4.34 4.51 2rljA19 ALA 7 HB3 0.03 -0.02 0.16 -0.04 1.41 1.54 2rljA19 TRP 8 H -0.44 0.02 -0.54 -0.55 7.97 6.46 2rljA19 TRP 8 HA -1.07 0.24 0.89 -0.75 4.62 3.93 2rljA19 TRP 8 HB2 -0.37 0.02 -0.01 -0.04 3.23 2.83 2rljA19 TRP 8 HB3 -0.23 0.17 -0.10 -0.04 3.23 3.03 2rljA19 TRP 8 HD1 -0.09 -0.16 -0.20 -0.04 7.22 6.73 2rljA19 TRP 8 HE1 -0.03 0.13 0.13 -0.04 10.20 10.39 2rljA19 TRP 8 HE3 -0.09 -0.00 -0.25 -0.04 7.59 7.21 2rljA19 TRP 8 HZ2 0.01 0.02 0.02 -0.04 7.44 7.46 2rljA19 TRP 8 HZ3 0.34 0.01 -0.04 -0.04 7.13 7.40 2rljA19 TRP 8 HH2 0.07 0.01 -0.00 -0.04 7.19 7.23 2rljA19 ILE 9 H -1.63 -0.02 0.03 -0.55 8.25 6.07 2rljA19 ILE 9 HA -0.87 0.08 0.40 -0.75 4.18 3.04 2rljA19 ILE 9 HB -1.69 0.01 0.12 -0.04 1.89 0.29 2rljA19 ILE 9 HG12 -0.24 -0.02 -0.21 -0.04 1.49 0.98 2rljA19 ILE 9 HG13 -0.31 -0.00 0.05 -0.04 1.21 0.91 2rljA19 ILE 9 HG23 -0.53 0.02 0.06 -0.04 0.93 0.44 2rljA19 ILE 9 HD13 -0.24 0.01 -0.01 -0.04 0.88 0.60 2rljA19 PRO 10 HA -0.09 0.13 0.22 -0.51 4.44 4.19 2rljA19 PRO 10 HB2 0.03 0.07 -0.19 -0.04 2.28 2.15 2rljA19 PRO 10 HB3 -0.06 0.05 0.02 -0.04 2.02 1.99 2rljA19 PRO 10 HG2 -0.19 0.11 -0.36 -0.04 2.03 1.54 2rljA19 PRO 10 HG3 -0.12 0.04 -0.07 -0.04 2.03 1.84 2rljA19 PRO 10 HD2 -0.53 -0.23 -0.23 -0.04 3.68 2.65 2rljA19 PRO 10 HD3 -0.30 0.22 0.08 -0.04 3.65 3.61 2rljA19 TYR 11 H -0.20 0.25 -0.88 -0.55 8.29 6.91 2rljA19 TYR 11 HA -0.13 0.00 0.26 -0.75 4.56 3.94 2rljA19 TYR 11 HB2 -0.54 0.03 0.11 -0.04 3.06 2.61 2rljA19 TYR 11 HB3 -0.32 -0.05 -0.00 -0.04 2.98 2.57 2rljA19 TYR 11 HD2 -0.10 -0.09 -0.06 -0.04 7.15 6.86 2rljA19 TYR 11 HE2 0.02 -0.03 0.01 -0.04 6.85 6.81 2rljA19 PHE 12 H -0.18 0.46 -0.07 -0.55 8.34 7.99 2rljA19 PHE 12 HA 0.05 0.05 0.52 -0.75 4.62 4.49 2rljA19 PHE 12 HB2 -0.05 0.05 0.08 -0.04 3.15 3.18 2rljA19 PHE 12 HB3 0.01 -0.04 0.06 -0.04 3.06 3.05 2rljA19 PHE 12 HD2 -0.01 0.02 0.05 -0.04 7.28 7.29 2rljA19 PHE 12 HE2 0.27 -0.02 -0.01 -0.04 7.38 7.58 2rljA19 PHE 12 HZ 0.20 -0.02 -0.01 -0.04 7.32 7.44 2rljA19 GLY 13 H 0.05 0.14 -0.41 -0.55 8.43 7.67 2rljA19 GLY 13 HA2 0.05 0.18 0.87 -0.51 4.01 4.60 2rljA19 GLY 13 HA3 0.02 -0.13 0.28 -0.51 4.01 3.67 2rljA19 PRO 14 HA 0.02 -0.00 0.44 -0.51 4.44 4.38 2rljA19 PRO 14 HB2 0.01 -0.02 -0.12 -0.04 2.28 2.11 2rljA19 PRO 14 HB3 0.01 0.04 0.03 -0.04 2.02 2.06 2rljA19 PRO 14 HG2 0.02 -0.09 0.05 -0.04 2.03 1.97 2rljA19 PRO 14 HG3 0.02 0.05 0.03 -0.04 2.03 2.09 2rljA19 PRO 14 HD2 0.05 0.12 -0.04 -0.04 3.68 3.77 2rljA19 PRO 14 HD3 0.05 0.35 -0.51 -0.04 3.65 3.51 2rljA19 ALA 15 H 0.00 0.12 0.16 -0.55 8.40 8.15 2rljA19 ALA 15 HA 0.00 0.07 0.65 -0.75 4.34 4.30 2rljA19 ALA 15 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.44 2rljA19 ALA 16 H 0.00 0.15 0.08 -0.55 8.40 8.08 2rljA19 ALA 16 HA 0.00 0.04 0.18 -0.75 4.34 3.81 2rljA19 ALA 16 HB3 -0.00 0.06 -0.07 -0.04 1.41 1.36