============================================================================= 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 -2.358 -5.082 -0.846 -99.200 -91.000 TRP6 8 1.020 -0.802 -6.854 -0.822 -99.200 -91.000 TYR 11 0.840 2.106 -0.568 4.395 -99.200 -91.000 PHE 12 1.000 4.837 -6.906 1.503 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rljA1 GLY 1 HA2 0.01 0.05 0.20 -0.51 4.01 3.76 2rljA1 GLY 1 HA3 0.02 -0.13 0.15 -0.51 4.01 3.55 2rljA1 ALA 2 H 0.02 0.16 0.08 -0.55 8.40 8.11 2rljA1 ALA 2 HA -0.00 0.05 0.29 -0.75 4.34 3.93 2rljA1 ALA 2 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 2rljA1 ALA 3 H 0.02 -0.15 -0.33 -0.55 8.40 7.40 2rljA1 ALA 3 HA 0.01 0.30 0.85 -0.75 4.34 4.75 2rljA1 ALA 3 HB3 0.02 -0.01 0.00 -0.04 1.41 1.38 2rljA1 ILE 4 H 0.04 -0.12 0.12 -0.55 8.25 7.74 2rljA1 ILE 4 HA 0.05 0.28 0.69 -0.75 4.18 4.45 2rljA1 ILE 4 HB 0.03 0.11 -0.15 -0.04 1.89 1.85 2rljA1 ILE 4 HG12 0.04 0.02 -0.05 -0.04 1.49 1.46 2rljA1 ILE 4 HG13 0.05 -0.02 -0.24 -0.04 1.21 0.97 2rljA1 ILE 4 HG23 0.03 -0.02 -0.00 -0.04 0.93 0.90 2rljA1 ILE 4 HD13 0.05 0.03 0.06 -0.04 0.88 0.98 2rljA1 GLY 5 H 0.05 0.02 0.16 -0.55 8.43 8.11 2rljA1 GLY 5 HA2 0.08 0.13 0.38 -0.51 4.01 4.09 2rljA1 GLY 5 HA3 0.07 0.07 0.35 -0.51 4.01 3.98 2rljA1 LEU 6 H 0.09 -0.09 -0.68 -0.55 8.37 7.14 2rljA1 LEU 6 HA 0.34 0.22 0.90 -0.75 4.35 5.06 2rljA1 LEU 6 HB2 0.11 0.06 -0.03 -0.04 1.64 1.74 2rljA1 LEU 6 HB3 0.03 -0.11 0.14 -0.04 1.64 1.67 2rljA1 LEU 6 HG -0.15 -0.03 0.12 -0.04 1.64 1.53 2rljA1 LEU 6 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.88 2rljA1 LEU 6 HD23 -0.03 0.02 0.05 -0.04 0.89 0.89 2rljA1 ALA 7 H 0.26 0.35 -0.26 -0.55 8.40 8.20 2rljA1 ALA 7 HA 0.04 0.20 0.84 -0.75 4.34 4.67 2rljA1 ALA 7 HB3 0.10 0.08 0.09 -0.04 1.41 1.64 2rljA1 TRP 8 H -0.17 -0.04 -0.18 -0.55 7.97 7.03 2rljA1 TRP 8 HA 0.08 0.26 0.90 -0.75 4.62 5.10 2rljA1 TRP 8 HB2 -0.05 0.04 0.01 -0.04 3.23 3.18 2rljA1 TRP 8 HB3 -0.01 0.05 -0.07 -0.04 3.23 3.16 2rljA1 TRP 8 HD1 0.01 -0.04 0.03 -0.04 7.22 7.18 2rljA1 TRP 8 HE1 -0.02 0.05 0.06 -0.04 10.20 10.25 2rljA1 TRP 8 HE3 0.03 0.01 -0.24 -0.04 7.59 7.34 2rljA1 TRP 8 HZ2 -0.07 0.02 0.01 -0.04 7.44 7.35 2rljA1 TRP 8 HZ3 -0.41 0.02 -0.05 -0.04 7.13 6.65 2rljA1 TRP 8 HH2 -0.21 0.02 -0.01 -0.04 7.19 6.95 2rljA1 ILE 9 H -1.32 -0.06 0.04 -0.55 8.25 6.36 2rljA1 ILE 9 HA -0.71 0.10 0.41 -0.75 4.18 3.23 2rljA1 ILE 9 HB -1.79 -0.00 0.08 -0.04 1.89 0.14 2rljA1 ILE 9 HG12 -0.27 -0.02 -0.26 -0.04 1.49 0.90 2rljA1 ILE 9 HG13 -0.66 -0.01 0.03 -0.04 1.21 0.52 2rljA1 ILE 9 HG23 -0.45 -0.00 -0.05 -0.04 0.93 0.39 2rljA1 ILE 9 HD13 -0.30 0.03 -0.03 -0.04 0.88 0.54 2rljA1 PRO 10 HA -0.03 0.02 0.16 -0.51 4.44 4.09 2rljA1 PRO 10 HB2 -0.03 0.09 -0.18 -0.04 2.28 2.12 2rljA1 PRO 10 HB3 -0.03 0.05 0.02 -0.04 2.02 2.02 2rljA1 PRO 10 HG2 0.19 0.13 -0.38 -0.04 2.03 1.93 2rljA1 PRO 10 HG3 0.02 0.10 -0.10 -0.04 2.03 2.02 2rljA1 PRO 10 HD2 -0.16 -0.25 -0.27 -0.04 3.68 2.95 2rljA1 PRO 10 HD3 -0.14 0.23 -0.00 -0.04 3.65 3.69 2rljA1 TYR 11 H 0.49 0.22 -0.93 -0.55 8.29 7.51 2rljA1 TYR 11 HA -0.02 0.03 0.33 -0.75 4.56 4.16 2rljA1 TYR 11 HB2 0.15 0.09 0.08 -0.04 3.06 3.35 2rljA1 TYR 11 HB3 -0.14 -0.03 -0.00 -0.04 2.98 2.77 2rljA1 TYR 11 HD2 0.04 -0.03 -0.07 -0.04 7.15 7.05 2rljA1 TYR 11 HE2 0.06 0.02 0.00 -0.04 6.85 6.90 2rljA1 PHE 12 H 0.49 0.67 -0.01 -0.55 8.34 8.94 2rljA1 PHE 12 HA 0.04 0.08 0.61 -0.75 4.62 4.60 2rljA1 PHE 12 HB2 -0.06 0.05 0.07 -0.04 3.15 3.16 2rljA1 PHE 12 HB3 -0.00 -0.05 0.05 -0.04 3.06 3.02 2rljA1 PHE 12 HD2 0.04 0.05 0.08 -0.04 7.28 7.41 2rljA1 PHE 12 HE2 0.18 -0.00 -0.02 -0.04 7.38 7.49 2rljA1 PHE 12 HZ 0.16 -0.02 -0.02 -0.04 7.32 7.40 2rljA1 GLY 13 H 0.10 0.17 -0.34 -0.55 8.43 7.82 2rljA1 GLY 13 HA2 0.01 0.11 0.25 -0.51 4.01 3.88 2rljA1 GLY 13 HA3 0.03 0.16 0.67 -0.51 4.01 4.35 2rljA1 PRO 14 HA -0.06 0.02 0.32 -0.51 4.44 4.21 2rljA1 PRO 14 HB2 -0.03 0.03 0.02 -0.04 2.28 2.26 2rljA1 PRO 14 HB3 -0.04 0.04 0.08 -0.04 2.02 2.07 2rljA1 PRO 14 HG2 -0.03 0.06 0.07 -0.04 2.03 2.09 2rljA1 PRO 14 HG3 -0.03 0.02 0.09 -0.04 2.03 2.07 2rljA1 PRO 14 HD2 -0.02 0.11 0.15 -0.04 3.68 3.88 2rljA1 PRO 14 HD3 -0.02 0.28 0.19 -0.04 3.65 4.06 2rljA1 ALA 15 H -0.02 0.10 -0.37 -0.55 8.40 7.56 2rljA1 ALA 15 HA -0.03 0.19 0.76 -0.75 4.34 4.51 2rljA1 ALA 15 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 2rljA1 ALA 16 H -0.04 0.28 -0.53 -0.55 8.40 7.56 2rljA1 ALA 16 HA 0.00 0.10 0.11 -0.75 4.34 3.81 2rljA1 ALA 16 HB3 -0.04 0.01 -0.02 -0.04 1.41 1.32