============================================================================= 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 -2.135 -5.194 -1.377 -99.200 -91.000 TRP6 8 1.020 -0.667 -7.035 -1.471 -99.200 -91.000 TYR 11 0.840 1.668 -0.181 3.917 -99.200 -91.000 PHE 12 1.000 4.236 -6.947 1.702 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rljA8 GLY 1 HA2 -0.05 0.00 0.17 -0.51 4.01 3.63 2rljA8 GLY 1 HA3 -0.07 -0.05 0.14 -0.51 4.01 3.52 2rljA8 ALA 2 H -0.02 0.17 0.04 -0.55 8.40 8.04 2rljA8 ALA 2 HA 0.02 0.19 0.90 -0.75 4.34 4.70 2rljA8 ALA 2 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2rljA8 ALA 3 H -0.01 0.16 -0.15 -0.55 8.40 7.86 2rljA8 ALA 3 HA 0.02 0.20 0.72 -0.75 4.34 4.53 2rljA8 ALA 3 HB3 0.00 0.03 0.07 -0.04 1.41 1.48 2rljA8 ILE 4 H 0.03 0.05 -0.00 -0.55 8.25 7.78 2rljA8 ILE 4 HA 0.03 0.30 0.84 -0.75 4.18 4.59 2rljA8 ILE 4 HB -0.02 0.06 -0.03 -0.04 1.89 1.86 2rljA8 ILE 4 HG12 0.12 -0.05 -0.11 -0.04 1.49 1.41 2rljA8 ILE 4 HG13 0.05 0.08 0.06 -0.04 1.21 1.36 2rljA8 ILE 4 HG23 0.08 -0.05 -0.02 -0.04 0.93 0.89 2rljA8 ILE 4 HD13 0.06 0.01 -0.07 -0.04 0.88 0.84 2rljA8 GLY 5 H 0.08 -0.03 0.01 -0.55 8.43 7.94 2rljA8 GLY 5 HA2 0.06 0.09 0.22 -0.51 4.01 3.87 2rljA8 GLY 5 HA3 0.07 0.29 0.81 -0.51 4.01 4.67 2rljA8 LEU 6 H 0.19 -0.05 -0.00 -0.55 8.37 7.97 2rljA8 LEU 6 HA 0.43 0.01 0.31 -0.75 4.35 4.34 2rljA8 LEU 6 HB2 0.07 0.19 -0.16 -0.04 1.64 1.69 2rljA8 LEU 6 HB3 0.07 0.01 0.22 -0.04 1.64 1.91 2rljA8 LEU 6 HG 0.19 0.03 0.06 -0.04 1.64 1.88 2rljA8 LEU 6 HD13 0.10 -0.02 -0.12 -0.04 0.93 0.85 2rljA8 LEU 6 HD23 0.06 0.02 -0.01 -0.04 0.89 0.93 2rljA8 ALA 7 H 0.22 0.05 -0.76 -0.55 8.40 7.36 2rljA8 ALA 7 HA -0.07 0.22 0.84 -0.75 4.34 4.57 2rljA8 ALA 7 HB3 0.01 0.05 0.05 -0.04 1.41 1.48 2rljA8 TRP 8 H 0.01 0.01 -0.36 -0.55 7.97 7.08 2rljA8 TRP 8 HA 0.19 0.27 0.88 -0.75 4.62 5.20 2rljA8 TRP 8 HB2 0.13 0.06 -0.01 -0.04 3.23 3.37 2rljA8 TRP 8 HB3 0.10 0.01 -0.08 -0.04 3.23 3.22 2rljA8 TRP 8 HD1 0.05 -0.21 -0.08 -0.04 7.22 6.94 2rljA8 TRP 8 HE1 0.05 0.03 0.02 -0.04 10.20 10.26 2rljA8 TRP 8 HE3 0.40 0.00 -0.20 -0.04 7.59 7.75 2rljA8 TRP 8 HZ2 0.06 0.02 0.00 -0.04 7.44 7.48 2rljA8 TRP 8 HZ3 0.30 0.02 -0.05 -0.04 7.13 7.36 2rljA8 TRP 8 HH2 0.05 0.02 -0.02 -0.04 7.19 7.21 2rljA8 ILE 9 H -1.22 -0.01 -0.00 -0.55 8.25 6.47 2rljA8 ILE 9 HA -0.47 0.09 0.41 -0.75 4.18 3.47 2rljA8 ILE 9 HB -1.49 -0.00 0.06 -0.04 1.89 0.41 2rljA8 ILE 9 HG12 -0.22 -0.00 -0.06 -0.04 1.49 1.17 2rljA8 ILE 9 HG13 -0.32 0.02 -0.08 -0.04 1.21 0.78 2rljA8 ILE 9 HG23 -0.48 0.00 0.01 -0.04 0.93 0.42 2rljA8 ILE 9 HD13 -0.16 0.01 -0.57 -0.04 0.88 0.11 2rljA8 PRO 10 HA -0.18 0.06 0.27 -0.51 4.44 4.08 2rljA8 PRO 10 HB2 -0.41 0.09 -0.14 -0.04 2.28 1.78 2rljA8 PRO 10 HB3 -0.22 0.04 0.06 -0.04 2.02 1.86 2rljA8 PRO 10 HG2 -0.50 0.16 -0.39 -0.04 2.03 1.26 2rljA8 PRO 10 HG3 -0.25 0.09 -0.04 -0.04 2.03 1.80 2rljA8 PRO 10 HD2 -0.37 -0.25 -0.25 -0.04 3.68 2.76 2rljA8 PRO 10 HD3 -0.28 0.21 0.06 -0.04 3.65 3.59 2rljA8 TYR 11 H -0.35 0.16 -0.92 -0.55 8.29 6.63 2rljA8 TYR 11 HA -0.13 0.05 0.39 -0.75 4.56 4.11 2rljA8 TYR 11 HB2 -0.49 0.16 0.14 -0.04 3.06 2.83 2rljA8 TYR 11 HB3 -0.33 -0.03 -0.00 -0.04 2.98 2.58 2rljA8 TYR 11 HD2 -0.08 0.12 0.08 -0.04 7.15 7.23 2rljA8 TYR 11 HE2 -0.00 -0.01 0.05 -0.04 6.85 6.85 2rljA8 PHE 12 H -0.21 0.22 0.02 -0.55 8.34 7.81 2rljA8 PHE 12 HA 0.04 0.00 0.41 -0.75 4.62 4.33 2rljA8 PHE 12 HB2 -0.09 0.05 0.05 -0.04 3.15 3.12 2rljA8 PHE 12 HB3 -0.00 -0.02 0.09 -0.04 3.06 3.09 2rljA8 PHE 12 HD2 -0.03 -0.01 0.03 -0.04 7.28 7.23 2rljA8 PHE 12 HE2 0.44 -0.03 -0.04 -0.04 7.38 7.71 2rljA8 PHE 12 HZ 0.20 -0.02 -0.02 -0.04 7.32 7.44 2rljA8 GLY 13 H -0.00 0.14 -0.90 -0.55 8.43 7.11 2rljA8 GLY 13 HA2 -0.02 0.08 0.31 -0.51 4.01 3.87 2rljA8 GLY 13 HA3 0.02 0.12 0.78 -0.51 4.01 4.43 2rljA8 PRO 14 HA -0.09 -0.06 0.28 -0.51 4.44 4.06 2rljA8 PRO 14 HB2 -0.05 0.05 -0.02 -0.04 2.28 2.22 2rljA8 PRO 14 HB3 -0.08 -0.01 0.09 -0.04 2.02 1.99 2rljA8 PRO 14 HG2 -0.07 0.03 0.08 -0.04 2.03 2.02 2rljA8 PRO 14 HG3 -0.11 -0.06 0.07 -0.04 2.03 1.89 2rljA8 PRO 14 HD2 -0.05 0.10 0.18 -0.04 3.68 3.87 2rljA8 PRO 14 HD3 -0.09 0.28 0.25 -0.04 3.65 4.06 2rljA8 ALA 15 H -0.05 0.02 0.13 -0.55 8.40 7.95 2rljA8 ALA 15 HA -0.02 0.23 0.80 -0.75 4.34 4.60 2rljA8 ALA 15 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 2rljA8 ALA 16 H -0.02 0.13 0.05 -0.55 8.40 8.01 2rljA8 ALA 16 HA -0.02 0.27 0.73 -0.75 4.34 4.57 2rljA8 ALA 16 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40