============================================================================= 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 -2.386 -5.019 -1.052 -99.200 -91.000 TRP6 8 1.020 -0.898 -6.842 -1.186 -99.200 -91.000 TYR 11 0.840 1.761 -0.784 4.220 -99.200 -91.000 PHE 12 1.000 4.868 -7.084 1.415 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rljA17 GLY 1 HA2 0.01 0.04 0.18 -0.51 4.01 3.74 2rljA17 GLY 1 HA3 0.01 -0.07 0.14 -0.51 4.01 3.58 2rljA17 ALA 2 H 0.02 0.18 0.07 -0.55 8.40 8.13 2rljA17 ALA 2 HA 0.04 -0.11 0.25 -0.75 4.34 3.77 2rljA17 ALA 2 HB3 0.04 0.07 -0.07 -0.04 1.41 1.40 2rljA17 ALA 3 H 0.03 0.07 -0.12 -0.55 8.40 7.83 2rljA17 ALA 3 HA 0.03 0.25 0.55 -0.75 4.34 4.42 2rljA17 ALA 3 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 2rljA17 ILE 4 H 0.04 0.01 -0.02 -0.55 8.25 7.73 2rljA17 ILE 4 HA 0.04 0.23 0.57 -0.75 4.18 4.27 2rljA17 ILE 4 HB 0.06 0.08 0.14 -0.04 1.89 2.12 2rljA17 ILE 4 HG12 0.05 -0.11 0.05 -0.04 1.49 1.43 2rljA17 ILE 4 HG13 0.09 -0.07 -0.23 -0.04 1.21 0.96 2rljA17 ILE 4 HG23 0.03 0.02 -0.02 -0.04 0.93 0.93 2rljA17 ILE 4 HD13 0.05 0.03 0.01 -0.04 0.88 0.93 2rljA17 GLY 5 H 0.06 0.16 -0.87 -0.55 8.43 7.23 2rljA17 GLY 5 HA2 0.09 0.12 0.20 -0.51 4.01 3.91 2rljA17 GLY 5 HA3 0.08 0.16 0.39 -0.51 4.01 4.12 2rljA17 LEU 6 H 0.11 -0.05 -0.38 -0.55 8.37 7.51 2rljA17 LEU 6 HA 0.40 0.20 0.66 -0.75 4.35 4.86 2rljA17 LEU 6 HB2 0.13 0.08 -0.03 -0.04 1.64 1.79 2rljA17 LEU 6 HB3 0.06 -0.06 0.12 -0.04 1.64 1.72 2rljA17 LEU 6 HG -0.08 -0.03 0.18 -0.04 1.64 1.67 2rljA17 LEU 6 HD13 0.07 0.01 0.03 -0.04 0.93 1.00 2rljA17 LEU 6 HD23 0.01 0.01 0.04 -0.04 0.89 0.92 2rljA17 ALA 7 H 0.28 0.40 -0.68 -0.55 8.40 7.85 2rljA17 ALA 7 HA 0.03 0.21 0.86 -0.75 4.34 4.68 2rljA17 ALA 7 HB3 0.09 0.01 0.04 -0.04 1.41 1.51 2rljA17 TRP 8 H -0.20 -0.02 -0.17 -0.55 7.97 7.04 2rljA17 TRP 8 HA -0.09 0.26 0.91 -0.75 4.62 4.94 2rljA17 TRP 8 HB2 -0.20 0.03 0.02 -0.04 3.23 3.04 2rljA17 TRP 8 HB3 -0.09 0.06 -0.03 -0.04 3.23 3.13 2rljA17 TRP 8 HD1 0.01 0.09 0.16 -0.04 7.22 7.44 2rljA17 TRP 8 HE1 0.02 0.03 0.03 -0.04 10.20 10.25 2rljA17 TRP 8 HE3 0.03 0.00 -0.22 -0.04 7.59 7.36 2rljA17 TRP 8 HZ2 0.04 0.01 -0.00 -0.04 7.44 7.45 2rljA17 TRP 8 HZ3 0.36 0.02 -0.04 -0.04 7.13 7.43 2rljA17 TRP 8 HH2 0.07 0.02 -0.01 -0.04 7.19 7.22 2rljA17 ILE 9 H -1.32 -0.06 0.05 -0.55 8.25 6.37 2rljA17 ILE 9 HA -0.56 0.09 0.41 -0.75 4.18 3.36 2rljA17 ILE 9 HB -1.57 -0.01 0.09 -0.04 1.89 0.36 2rljA17 ILE 9 HG12 -0.17 0.06 -0.25 -0.04 1.49 1.10 2rljA17 ILE 9 HG13 -0.25 -0.01 0.03 -0.04 1.21 0.94 2rljA17 ILE 9 HG23 -0.42 -0.01 -0.02 -0.04 0.93 0.44 2rljA17 ILE 9 HD13 -0.20 0.02 -0.04 -0.04 0.88 0.62 2rljA17 PRO 10 HA -0.06 0.07 0.04 -0.51 4.44 3.98 2rljA17 PRO 10 HB2 -0.07 0.10 -0.17 -0.04 2.28 2.09 2rljA17 PRO 10 HB3 -0.05 -0.00 0.03 -0.04 2.02 1.95 2rljA17 PRO 10 HG2 0.14 0.14 -0.39 -0.04 2.03 1.88 2rljA17 PRO 10 HG3 -0.00 0.06 -0.09 -0.04 2.03 1.95 2rljA17 PRO 10 HD2 -0.21 -0.24 -0.27 -0.04 3.68 2.92 2rljA17 PRO 10 HD3 -0.16 0.19 0.02 -0.04 3.65 3.66 2rljA17 TYR 11 H 0.25 0.21 -0.97 -0.55 8.29 7.23 2rljA17 TYR 11 HA -0.13 0.02 0.33 -0.75 4.56 4.04 2rljA17 TYR 11 HB2 -0.46 0.12 0.13 -0.04 3.06 2.81 2rljA17 TYR 11 HB3 -0.35 -0.04 -0.02 -0.04 2.98 2.54 2rljA17 TYR 11 HD2 -0.10 -0.05 -0.08 -0.04 7.15 6.87 2rljA17 TYR 11 HE2 -0.01 0.04 0.03 -0.04 6.85 6.87 2rljA17 PHE 12 H -0.13 0.40 0.00 -0.55 8.34 8.07 2rljA17 PHE 12 HA 0.05 0.02 0.48 -0.75 4.62 4.42 2rljA17 PHE 12 HB2 -0.04 0.08 0.09 -0.04 3.15 3.23 2rljA17 PHE 12 HB3 0.01 -0.03 0.08 -0.04 3.06 3.07 2rljA17 PHE 12 HD2 0.00 0.01 0.05 -0.04 7.28 7.30 2rljA17 PHE 12 HE2 0.29 -0.03 -0.02 -0.04 7.38 7.58 2rljA17 PHE 12 HZ 0.14 -0.03 -0.01 -0.04 7.32 7.38 2rljA17 GLY 13 H 0.05 0.12 -0.62 -0.55 8.43 7.43 2rljA17 GLY 13 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 2rljA17 GLY 13 HA3 0.04 0.07 0.56 -0.51 4.01 4.17 2rljA17 PRO 14 HA -0.04 -0.05 0.52 -0.51 4.44 4.36 2rljA17 PRO 14 HB2 -0.03 -0.03 -0.01 -0.04 2.28 2.17 2rljA17 PRO 14 HB3 -0.05 -0.04 0.12 -0.04 2.02 2.01 2rljA17 PRO 14 HG2 -0.03 -0.01 0.06 -0.04 2.03 2.01 2rljA17 PRO 14 HG3 -0.05 0.02 0.07 -0.04 2.03 2.02 2rljA17 PRO 14 HD2 -0.02 0.06 0.18 -0.04 3.68 3.87 2rljA17 PRO 14 HD3 -0.04 0.44 0.22 -0.04 3.65 4.22 2rljA17 ALA 15 H -0.03 0.01 0.15 -0.55 8.40 7.97 2rljA17 ALA 15 HA -0.02 -0.04 0.33 -0.75 4.34 3.85 2rljA17 ALA 15 HB3 -0.02 0.00 -0.10 -0.04 1.41 1.26 2rljA17 ALA 16 H -0.01 0.03 0.05 -0.55 8.40 7.93 2rljA17 ALA 16 HA -0.01 0.00 0.19 -0.75 4.34 3.77 2rljA17 ALA 16 HB3 -0.01 0.10 -0.08 -0.04 1.41 1.38