============================================================================= 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 -2.292 -4.994 -1.254 -99.200 -91.000 TRP6 8 1.020 -0.779 -6.803 -1.277 -99.200 -91.000 TYR 11 0.840 1.275 -1.344 3.843 -99.200 -91.000 PHE 12 1.000 5.142 -7.023 1.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rljA13 GLY 1 HA2 0.08 -0.52 0.13 -0.51 4.01 3.19 2rljA13 GLY 1 HA3 0.07 0.19 0.11 -0.51 4.01 3.87 2rljA13 ALA 2 H 0.04 0.18 0.07 -0.55 8.40 8.15 2rljA13 ALA 2 HA 0.03 0.27 0.89 -0.75 4.34 4.77 2rljA13 ALA 2 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 2rljA13 ALA 3 H 0.03 -0.17 -0.21 -0.55 8.40 7.50 2rljA13 ALA 3 HA 0.02 0.17 0.42 -0.75 4.34 4.19 2rljA13 ALA 3 HB3 0.01 0.04 -0.10 -0.04 1.41 1.32 2rljA13 ILE 4 H 0.03 -0.09 0.15 -0.55 8.25 7.79 2rljA13 ILE 4 HA 0.02 0.35 0.92 -0.75 4.18 4.72 2rljA13 ILE 4 HB 0.01 0.10 -0.04 -0.04 1.89 1.92 2rljA13 ILE 4 HG12 0.03 -0.03 -0.02 -0.04 1.49 1.42 2rljA13 ILE 4 HG13 0.02 0.09 0.11 -0.04 1.21 1.38 2rljA13 ILE 4 HG23 0.02 -0.03 -0.05 -0.04 0.93 0.83 2rljA13 ILE 4 HD13 0.01 0.02 -0.02 -0.04 0.88 0.84 2rljA13 GLY 5 H 0.05 -0.23 0.04 -0.55 8.43 7.74 2rljA13 GLY 5 HA2 0.05 0.14 0.33 -0.51 4.01 4.02 2rljA13 GLY 5 HA3 0.05 0.26 0.60 -0.51 4.01 4.41 2rljA13 LEU 6 H 0.08 -0.05 -0.39 -0.55 8.37 7.46 2rljA13 LEU 6 HA 0.50 0.27 0.85 -0.75 4.35 5.21 2rljA13 LEU 6 HB2 0.05 0.00 0.00 -0.04 1.64 1.66 2rljA13 LEU 6 HB3 0.10 -0.02 0.21 -0.04 1.64 1.89 2rljA13 LEU 6 HG 0.11 0.01 -0.03 -0.04 1.64 1.69 2rljA13 LEU 6 HD13 0.29 0.08 0.01 -0.04 0.93 1.27 2rljA13 LEU 6 HD23 0.08 0.01 -0.31 -0.04 0.89 0.62 2rljA13 ALA 7 H 0.12 0.06 -0.08 -0.55 8.40 7.95 2rljA13 ALA 7 HA -0.10 0.17 0.70 -0.75 4.34 4.36 2rljA13 ALA 7 HB3 0.01 0.01 0.16 -0.04 1.41 1.55 2rljA13 TRP 8 H -0.35 0.14 -0.56 -0.55 7.97 6.65 2rljA13 TRP 8 HA -0.89 0.26 0.88 -0.75 4.62 4.11 2rljA13 TRP 8 HB2 -0.33 0.03 -0.02 -0.04 3.23 2.87 2rljA13 TRP 8 HB3 -0.20 0.08 -0.11 -0.04 3.23 2.95 2rljA13 TRP 8 HD1 -0.08 -0.13 -0.14 -0.04 7.22 6.82 2rljA13 TRP 8 HE1 -0.03 0.04 0.08 -0.04 10.20 10.25 2rljA13 TRP 8 HE3 -0.05 0.00 -0.24 -0.04 7.59 7.27 2rljA13 TRP 8 HZ2 0.01 0.01 0.02 -0.04 7.44 7.45 2rljA13 TRP 8 HZ3 0.31 0.01 -0.04 -0.04 7.13 7.37 2rljA13 TRP 8 HH2 0.06 0.01 -0.00 -0.04 7.19 7.22 2rljA13 ILE 9 H -1.67 0.04 0.09 -0.55 8.25 6.16 2rljA13 ILE 9 HA -0.92 0.08 0.40 -0.75 4.18 2.99 2rljA13 ILE 9 HB -1.73 0.00 0.14 -0.04 1.89 0.26 2rljA13 ILE 9 HG12 -0.26 0.02 -0.22 -0.04 1.49 0.98 2rljA13 ILE 9 HG13 -0.36 -0.01 0.05 -0.04 1.21 0.84 2rljA13 ILE 9 HG23 -0.53 0.02 0.09 -0.04 0.93 0.47 2rljA13 ILE 9 HD13 -0.24 0.02 -0.01 -0.04 0.88 0.60 2rljA13 PRO 10 HA -0.10 0.12 -0.17 -0.51 4.44 3.78 2rljA13 PRO 10 HB2 0.03 0.12 -0.18 -0.04 2.28 2.21 2rljA13 PRO 10 HB3 -0.06 -0.07 0.05 -0.04 2.02 1.90 2rljA13 PRO 10 HG2 -0.21 0.18 -0.40 -0.04 2.03 1.55 2rljA13 PRO 10 HG3 -0.12 0.01 -0.08 -0.04 2.03 1.80 2rljA13 PRO 10 HD2 -0.52 -0.18 -0.22 -0.04 3.68 2.72 2rljA13 PRO 10 HD3 -0.29 0.16 0.07 -0.04 3.65 3.55 2rljA13 TYR 11 H -0.21 0.27 -0.87 -0.55 8.29 6.92 2rljA13 TYR 11 HA -0.15 0.00 0.29 -0.75 4.56 3.95 2rljA13 TYR 11 HB2 -0.59 0.02 0.10 -0.04 3.06 2.55 2rljA13 TYR 11 HB3 -0.39 -0.04 0.00 -0.04 2.98 2.51 2rljA13 TYR 11 HD2 -0.11 -0.09 -0.06 -0.04 7.15 6.84 2rljA13 TYR 11 HE2 0.01 -0.04 0.01 -0.04 6.85 6.79 2rljA13 PHE 12 H -0.18 0.52 -0.06 -0.55 8.34 8.07 2rljA13 PHE 12 HA 0.04 0.07 0.61 -0.75 4.62 4.59 2rljA13 PHE 12 HB2 -0.07 0.04 0.08 -0.04 3.15 3.16 2rljA13 PHE 12 HB3 -0.00 -0.04 0.05 -0.04 3.06 3.03 2rljA13 PHE 12 HD2 -0.01 0.01 0.03 -0.04 7.28 7.28 2rljA13 PHE 12 HE2 0.26 -0.02 -0.02 -0.04 7.38 7.55 2rljA13 PHE 12 HZ 0.18 -0.02 -0.02 -0.04 7.32 7.42 2rljA13 GLY 13 H 0.03 0.19 -0.33 -0.55 8.43 7.76 2rljA13 GLY 13 HA2 0.03 0.13 0.47 -0.51 4.01 4.13 2rljA13 GLY 13 HA3 0.02 -0.07 0.26 -0.51 4.01 3.71 2rljA13 PRO 14 HA -0.04 -0.18 0.46 -0.51 4.44 4.17 2rljA13 PRO 14 HB2 -0.01 0.06 0.07 -0.04 2.28 2.36 2rljA13 PRO 14 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.02 2rljA13 PRO 14 HG2 0.00 -0.01 0.06 -0.04 2.03 2.04 2rljA13 PRO 14 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 2rljA13 PRO 14 HD2 0.01 0.03 0.13 -0.04 3.68 3.81 2rljA13 PRO 14 HD3 0.02 0.35 0.04 -0.04 3.65 4.01 2rljA13 ALA 15 H -0.05 -0.02 0.18 -0.55 8.40 7.97 2rljA13 ALA 15 HA -0.04 0.13 0.39 -0.75 4.34 4.07 2rljA13 ALA 15 HB3 -0.05 -0.01 0.11 -0.04 1.41 1.42 2rljA13 ALA 16 H -0.02 0.10 0.05 -0.55 8.40 7.98 2rljA13 ALA 16 HA -0.01 0.02 0.19 -0.75 4.34 3.79 2rljA13 ALA 16 HB3 -0.01 0.05 -0.12 -0.04 1.41 1.29