============================================================================= 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 -2.350 -5.026 -1.053 -99.200 -91.000 TRP6 8 1.020 -0.821 -6.817 -1.171 -99.200 -91.000 TYR 11 0.840 1.081 -1.221 3.640 -99.200 -91.000 PHE 12 1.000 4.838 -7.150 0.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rljA11 GLY 1 HA2 0.22 0.06 0.18 -0.51 4.01 3.96 2rljA11 GLY 1 HA3 0.26 -0.03 0.12 -0.51 4.01 3.85 2rljA11 ALA 2 H 0.11 0.10 0.00 -0.55 8.40 8.07 2rljA11 ALA 2 HA 0.04 -0.10 0.25 -0.75 4.34 3.77 2rljA11 ALA 2 HB3 0.00 0.05 -0.02 -0.04 1.41 1.39 2rljA11 ALA 3 H 0.09 -0.04 -0.30 -0.55 8.40 7.61 2rljA11 ALA 3 HA 0.05 0.24 0.45 -0.75 4.34 4.33 2rljA11 ALA 3 HB3 0.07 -0.00 0.04 -0.04 1.41 1.47 2rljA11 ILE 4 H 0.07 -0.17 0.08 -0.55 8.25 7.67 2rljA11 ILE 4 HA 0.03 0.35 0.88 -0.75 4.18 4.69 2rljA11 ILE 4 HB 0.03 0.08 -0.02 -0.04 1.89 1.94 2rljA11 ILE 4 HG12 0.02 0.02 -0.01 -0.04 1.49 1.48 2rljA11 ILE 4 HG13 0.03 -0.02 -0.03 -0.04 1.21 1.15 2rljA11 ILE 4 HG23 0.04 -0.07 -0.02 -0.04 0.93 0.84 2rljA11 ILE 4 HD13 0.02 0.03 0.09 -0.04 0.88 0.98 2rljA11 GLY 5 H 0.09 -0.20 -0.02 -0.55 8.43 7.75 2rljA11 GLY 5 HA2 0.06 0.08 0.27 -0.51 4.01 3.92 2rljA11 GLY 5 HA3 0.06 0.34 0.87 -0.51 4.01 4.77 2rljA11 LEU 6 H 0.10 0.02 -0.09 -0.55 8.37 7.85 2rljA11 LEU 6 HA 0.30 0.20 0.74 -0.75 4.35 4.84 2rljA11 LEU 6 HB2 0.02 0.03 -0.02 -0.04 1.64 1.63 2rljA11 LEU 6 HB3 -0.02 0.02 0.20 -0.04 1.64 1.80 2rljA11 LEU 6 HG 0.08 -0.04 -0.53 -0.04 1.64 1.11 2rljA11 LEU 6 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 2rljA11 LEU 6 HD23 0.18 0.02 0.09 -0.04 0.89 1.15 2rljA11 ALA 7 H 0.14 -0.07 0.07 -0.55 8.40 7.99 2rljA11 ALA 7 HA -0.10 0.32 0.87 -0.75 4.34 4.68 2rljA11 ALA 7 HB3 0.03 -0.01 0.17 -0.04 1.41 1.56 2rljA11 TRP 8 H -0.28 0.03 -0.36 -0.55 7.97 6.82 2rljA11 TRP 8 HA -1.10 0.29 0.91 -0.75 4.62 3.96 2rljA11 TRP 8 HB2 -0.25 0.14 0.02 -0.04 3.23 3.09 2rljA11 TRP 8 HB3 -0.18 -0.13 0.01 -0.04 3.23 2.89 2rljA11 TRP 8 HD1 -0.09 -0.25 -0.16 -0.04 7.22 6.68 2rljA11 TRP 8 HE1 -0.06 0.13 0.08 -0.04 10.20 10.30 2rljA11 TRP 8 HE3 0.14 0.03 -0.24 -0.04 7.59 7.48 2rljA11 TRP 8 HZ2 -0.09 0.03 0.02 -0.04 7.44 7.36 2rljA11 TRP 8 HZ3 0.04 0.03 -0.04 -0.04 7.13 7.11 2rljA11 TRP 8 HH2 -0.15 0.02 -0.01 -0.04 7.19 7.01 2rljA11 ILE 9 H -1.66 -0.03 0.01 -0.55 8.25 6.03 2rljA11 ILE 9 HA -0.95 0.10 0.38 -0.75 4.18 2.95 2rljA11 ILE 9 HB -1.76 0.01 0.11 -0.04 1.89 0.21 2rljA11 ILE 9 HG12 -0.80 -0.00 0.04 -0.04 1.49 0.69 2rljA11 ILE 9 HG13 -0.56 0.03 -0.01 -0.04 1.21 0.63 2rljA11 ILE 9 HG23 -0.58 -0.01 0.05 -0.04 0.93 0.35 2rljA11 ILE 9 HD13 -0.25 0.00 -0.31 -0.04 0.88 0.28 2rljA11 PRO 10 HA -0.04 0.04 0.31 -0.51 4.44 4.24 2rljA11 PRO 10 HB2 0.11 0.11 -0.14 -0.04 2.28 2.31 2rljA11 PRO 10 HB3 -0.02 0.03 0.05 -0.04 2.02 2.05 2rljA11 PRO 10 HG2 -0.13 0.19 -0.37 -0.04 2.03 1.68 2rljA11 PRO 10 HG3 -0.08 0.04 -0.05 -0.04 2.03 1.89 2rljA11 PRO 10 HD2 -0.47 -0.23 -0.36 -0.04 3.68 2.58 2rljA11 PRO 10 HD3 -0.28 0.19 0.04 -0.04 3.65 3.57 2rljA11 TYR 11 H 0.05 0.32 -0.82 -0.55 8.29 7.29 2rljA11 TYR 11 HA 0.04 0.00 0.31 -0.75 4.56 4.16 2rljA11 TYR 11 HB2 0.22 0.04 0.10 -0.04 3.06 3.38 2rljA11 TYR 11 HB3 0.01 -0.05 0.03 -0.04 2.98 2.93 2rljA11 TYR 11 HD2 0.12 -0.09 -0.04 -0.04 7.15 7.10 2rljA11 TYR 11 HE2 0.11 0.02 0.05 -0.04 6.85 6.99 2rljA11 PHE 12 H 0.51 0.69 -0.10 -0.55 8.34 8.88 2rljA11 PHE 12 HA 0.06 0.03 0.47 -0.75 4.62 4.43 2rljA11 PHE 12 HB2 -0.07 0.01 0.04 -0.04 3.15 3.10 2rljA11 PHE 12 HB3 -0.00 -0.03 -0.05 -0.04 3.06 2.94 2rljA11 PHE 12 HD2 0.01 0.08 0.08 -0.04 7.28 7.42 2rljA11 PHE 12 HE2 0.28 -0.02 -0.03 -0.04 7.38 7.57 2rljA11 PHE 12 HZ 0.29 -0.02 -0.02 -0.04 7.32 7.52 2rljA11 GLY 13 H 0.14 0.08 -0.26 -0.55 8.43 7.84 2rljA11 GLY 13 HA2 0.04 -0.03 0.36 -0.51 4.01 3.87 2rljA11 GLY 13 HA3 0.05 0.05 0.28 -0.51 4.01 3.89 2rljA11 PRO 14 HA 0.02 0.04 0.38 -0.51 4.44 4.37 2rljA11 PRO 14 HB2 -0.01 0.01 -0.08 -0.04 2.28 2.15 2rljA11 PRO 14 HB3 -0.02 0.00 0.03 -0.04 2.02 1.99 2rljA11 PRO 14 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 2rljA11 PRO 14 HG3 -0.03 0.01 0.04 -0.04 2.03 2.01 2rljA11 PRO 14 HD2 0.00 0.10 0.18 -0.04 3.68 3.92 2rljA11 PRO 14 HD3 -0.02 0.06 0.08 -0.04 3.65 3.73 2rljA11 ALA 15 H 0.02 0.15 0.15 -0.55 8.40 8.18 2rljA11 ALA 15 HA 0.01 0.16 0.83 -0.75 4.34 4.59 2rljA11 ALA 15 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2rljA11 ALA 16 H 0.00 0.38 0.00 -0.55 8.40 8.24 2rljA11 ALA 16 HA 0.00 0.14 0.34 -0.75 4.34 4.07 2rljA11 ALA 16 HB3 -0.00 0.04 -0.13 -0.04 1.41 1.28