============================================================================= 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 -2.449 -5.017 -0.860 -99.200 -91.000 TRP6 8 1.020 -0.954 -6.839 -0.924 -99.200 -91.000 TYR 11 0.840 2.063 -0.608 4.379 -99.200 -91.000 PHE 12 1.000 4.870 -6.887 1.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rljA16 GLY 1 HA2 -0.01 0.06 0.17 -0.51 4.01 3.73 2rljA16 GLY 1 HA3 0.00 -0.06 0.19 -0.51 4.01 3.63 2rljA16 ALA 2 H 0.00 0.19 0.04 -0.55 8.40 8.09 2rljA16 ALA 2 HA 0.03 0.18 0.38 -0.75 4.34 4.17 2rljA16 ALA 2 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 2rljA16 ALA 3 H 0.02 0.05 -0.42 -0.55 8.40 7.51 2rljA16 ALA 3 HA 0.03 0.29 0.90 -0.75 4.34 4.81 2rljA16 ALA 3 HB3 0.02 0.03 -0.01 -0.04 1.41 1.41 2rljA16 ILE 4 H 0.03 0.05 -0.05 -0.55 8.25 7.73 2rljA16 ILE 4 HA 0.03 0.17 0.47 -0.75 4.18 4.10 2rljA16 ILE 4 HB 0.04 0.05 0.12 -0.04 1.89 2.05 2rljA16 ILE 4 HG12 0.03 0.01 0.03 -0.04 1.49 1.52 2rljA16 ILE 4 HG13 0.06 -0.11 -0.22 -0.04 1.21 0.90 2rljA16 ILE 4 HG23 0.02 0.01 0.01 -0.04 0.93 0.94 2rljA16 ILE 4 HD13 0.03 0.03 0.02 -0.04 0.88 0.92 2rljA16 GLY 5 H 0.07 -0.03 -0.66 -0.55 8.43 7.27 2rljA16 GLY 5 HA2 0.10 0.07 0.17 -0.51 4.01 3.83 2rljA16 GLY 5 HA3 0.10 0.28 0.84 -0.51 4.01 4.72 2rljA16 LEU 6 H 0.10 0.08 -0.12 -0.55 8.37 7.88 2rljA16 LEU 6 HA 0.34 0.15 0.75 -0.75 4.35 4.84 2rljA16 LEU 6 HB2 0.10 0.01 0.05 -0.04 1.64 1.75 2rljA16 LEU 6 HB3 0.02 0.38 0.26 -0.04 1.64 2.26 2rljA16 LEU 6 HG -0.22 -0.08 0.20 -0.04 1.64 1.49 2rljA16 LEU 6 HD13 -0.29 -0.03 0.05 -0.04 0.93 0.62 2rljA16 LEU 6 HD23 -0.05 0.03 0.05 -0.04 0.89 0.87 2rljA16 ALA 7 H 0.25 0.35 -0.65 -0.55 8.40 7.80 2rljA16 ALA 7 HA 0.04 0.18 0.80 -0.75 4.34 4.60 2rljA16 ALA 7 HB3 0.10 0.03 0.10 -0.04 1.41 1.60 2rljA16 TRP 8 H -0.17 -0.03 -0.41 -0.55 7.97 6.81 2rljA16 TRP 8 HA -0.03 0.25 0.90 -0.75 4.62 4.99 2rljA16 TRP 8 HB2 -0.13 0.03 0.01 -0.04 3.23 3.10 2rljA16 TRP 8 HB3 -0.05 0.05 -0.07 -0.04 3.23 3.13 2rljA16 TRP 8 HD1 0.02 0.06 0.11 -0.04 7.22 7.37 2rljA16 TRP 8 HE1 0.03 0.05 0.04 -0.04 10.20 10.27 2rljA16 TRP 8 HE3 0.08 0.00 -0.23 -0.04 7.59 7.41 2rljA16 TRP 8 HZ2 0.04 0.02 -0.00 -0.04 7.44 7.45 2rljA16 TRP 8 HZ3 0.29 0.02 -0.04 -0.04 7.13 7.35 2rljA16 TRP 8 HH2 0.06 0.01 -0.01 -0.04 7.19 7.21 2rljA16 ILE 9 H -1.33 -0.04 0.01 -0.55 8.25 6.35 2rljA16 ILE 9 HA -0.61 0.09 0.41 -0.75 4.18 3.31 2rljA16 ILE 9 HB -1.62 0.00 0.09 -0.04 1.89 0.33 2rljA16 ILE 9 HG12 -0.19 -0.03 -0.34 -0.04 1.49 0.89 2rljA16 ILE 9 HG13 -0.29 0.00 0.02 -0.04 1.21 0.91 2rljA16 ILE 9 HG23 -0.43 0.01 -0.01 -0.04 0.93 0.46 2rljA16 ILE 9 HD13 -0.20 -0.01 0.01 -0.04 0.88 0.63 2rljA16 PRO 10 HA -0.08 0.05 0.25 -0.51 4.44 4.15 2rljA16 PRO 10 HB2 -0.10 0.09 -0.16 -0.04 2.28 2.07 2rljA16 PRO 10 HB3 -0.07 0.03 0.04 -0.04 2.02 1.99 2rljA16 PRO 10 HG2 0.12 0.12 -0.37 -0.04 2.03 1.85 2rljA16 PRO 10 HG3 -0.01 0.06 -0.07 -0.04 2.03 1.97 2rljA16 PRO 10 HD2 -0.22 -0.25 -0.25 -0.04 3.68 2.92 2rljA16 PRO 10 HD3 -0.17 0.25 0.04 -0.04 3.65 3.74 2rljA16 TYR 11 H 0.21 0.20 -0.91 -0.55 8.29 7.24 2rljA16 TYR 11 HA -0.15 0.03 0.34 -0.75 4.56 4.02 2rljA16 TYR 11 HB2 -0.55 0.09 0.11 -0.04 3.06 2.66 2rljA16 TYR 11 HB3 -0.42 -0.03 -0.01 -0.04 2.98 2.48 2rljA16 TYR 11 HD2 -0.12 -0.03 -0.07 -0.04 7.15 6.89 2rljA16 TYR 11 HE2 -0.02 0.02 0.01 -0.04 6.85 6.83 2rljA16 PHE 12 H -0.15 0.42 0.02 -0.55 8.34 8.08 2rljA16 PHE 12 HA 0.04 0.06 0.60 -0.75 4.62 4.57 2rljA16 PHE 12 HB2 -0.06 0.02 0.09 -0.04 3.15 3.17 2rljA16 PHE 12 HB3 0.00 -0.03 0.05 -0.04 3.06 3.04 2rljA16 PHE 12 HD2 0.01 0.00 0.03 -0.04 7.28 7.28 2rljA16 PHE 12 HE2 0.25 -0.02 -0.03 -0.04 7.38 7.54 2rljA16 PHE 12 HZ 0.12 -0.02 -0.02 -0.04 7.32 7.36 2rljA16 GLY 13 H 0.03 0.28 -0.27 -0.55 8.43 7.93 2rljA16 GLY 13 HA2 -0.01 0.10 0.25 -0.51 4.01 3.84 2rljA16 GLY 13 HA3 0.02 0.14 0.68 -0.51 4.01 4.34 2rljA16 PRO 14 HA -0.09 -0.07 0.28 -0.51 4.44 4.05 2rljA16 PRO 14 HB2 -0.04 0.05 0.19 -0.04 2.28 2.44 2rljA16 PRO 14 HB3 -0.05 -0.01 0.08 -0.04 2.02 2.00 2rljA16 PRO 14 HG2 -0.05 0.04 0.09 -0.04 2.03 2.07 2rljA16 PRO 14 HG3 -0.06 -0.07 0.10 -0.04 2.03 1.96 2rljA16 PRO 14 HD2 -0.04 0.14 0.13 -0.04 3.68 3.87 2rljA16 PRO 14 HD3 -0.05 0.30 0.22 -0.04 3.65 4.08 2rljA16 ALA 15 H -0.06 0.12 0.34 -0.55 8.40 8.24 2rljA16 ALA 15 HA -0.03 -0.02 0.33 -0.75 4.34 3.86 2rljA16 ALA 15 HB3 -0.03 0.01 -0.00 -0.04 1.41 1.35 2rljA16 ALA 16 H -0.01 0.02 0.06 -0.55 8.40 7.92 2rljA16 ALA 16 HA -0.01 0.23 0.40 -0.75 4.34 4.21 2rljA16 ALA 16 HB3 -0.01 0.03 -0.08 -0.04 1.41 1.32