============================================================================= 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 -2.276 -5.007 -1.228 -99.200 -91.000 TRP6 8 1.020 -0.764 -6.816 -1.277 -99.200 -91.000 TYR 11 0.840 1.378 -1.123 3.856 -99.200 -91.000 PHE 12 1.000 4.989 -7.036 1.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rljA5 GLY 1 HA2 0.12 -0.00 0.21 -0.51 4.01 3.83 2rljA5 GLY 1 HA3 0.12 0.01 0.23 -0.51 4.01 3.86 2rljA5 ALA 2 H 0.05 0.19 0.07 -0.55 8.40 8.17 2rljA5 ALA 2 HA 0.04 0.03 0.63 -0.75 4.34 4.28 2rljA5 ALA 2 HB3 0.01 0.04 -0.02 -0.04 1.41 1.40 2rljA5 ALA 3 H 0.05 0.14 0.09 -0.55 8.40 8.13 2rljA5 ALA 3 HA 0.03 0.17 0.50 -0.75 4.34 4.29 2rljA5 ALA 3 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2rljA5 ILE 4 H 0.04 -0.09 -0.03 -0.55 8.25 7.62 2rljA5 ILE 4 HA 0.02 0.34 0.87 -0.75 4.18 4.66 2rljA5 ILE 4 HB 0.03 -0.15 -0.05 -0.04 1.89 1.69 2rljA5 ILE 4 HG12 0.02 -0.10 -0.23 -0.04 1.49 1.14 2rljA5 ILE 4 HG13 0.01 0.04 -0.06 -0.04 1.21 1.16 2rljA5 ILE 4 HG23 0.02 0.03 0.04 -0.04 0.93 0.98 2rljA5 ILE 4 HD13 0.02 0.04 -0.06 -0.04 0.88 0.84 2rljA5 GLY 5 H 0.06 -0.10 -0.22 -0.55 8.43 7.63 2rljA5 GLY 5 HA2 0.05 0.10 0.30 -0.51 4.01 3.95 2rljA5 GLY 5 HA3 0.05 0.25 0.58 -0.51 4.01 4.38 2rljA5 LEU 6 H 0.09 -0.00 -0.68 -0.55 8.37 7.23 2rljA5 LEU 6 HA 0.34 0.24 0.82 -0.75 4.35 5.00 2rljA5 LEU 6 HB2 0.05 0.02 -0.03 -0.04 1.64 1.63 2rljA5 LEU 6 HB3 0.05 -0.01 0.17 -0.04 1.64 1.81 2rljA5 LEU 6 HG 0.14 0.07 -0.08 -0.04 1.64 1.73 2rljA5 LEU 6 HD13 0.06 0.05 -0.30 -0.04 0.93 0.71 2rljA5 LEU 6 HD23 0.04 0.00 -0.02 -0.04 0.89 0.88 2rljA5 ALA 7 H 0.15 0.04 -0.22 -0.55 8.40 7.82 2rljA5 ALA 7 HA -0.10 0.27 0.89 -0.75 4.34 4.64 2rljA5 ALA 7 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 2rljA5 TRP 8 H -0.43 0.05 -0.21 -0.55 7.97 6.83 2rljA5 TRP 8 HA -0.84 0.24 0.88 -0.75 4.62 4.14 2rljA5 TRP 8 HB2 -0.29 0.04 0.01 -0.04 3.23 2.95 2rljA5 TRP 8 HB3 -0.19 0.18 -0.09 -0.04 3.23 3.09 2rljA5 TRP 8 HD1 -0.08 -0.15 -0.26 -0.04 7.22 6.69 2rljA5 TRP 8 HE1 -0.02 0.07 0.04 -0.04 10.20 10.25 2rljA5 TRP 8 HE3 -0.01 0.00 -0.23 -0.04 7.59 7.31 2rljA5 TRP 8 HZ2 0.02 0.02 0.01 -0.04 7.44 7.44 2rljA5 TRP 8 HZ3 0.36 0.02 -0.04 -0.04 7.13 7.42 2rljA5 TRP 8 HH2 0.06 0.01 -0.01 -0.04 7.19 7.22 2rljA5 ILE 9 H -1.58 -0.04 0.07 -0.55 8.25 6.16 2rljA5 ILE 9 HA -0.75 0.10 0.40 -0.75 4.18 3.17 2rljA5 ILE 9 HB -1.65 0.02 0.10 -0.04 1.89 0.33 2rljA5 ILE 9 HG12 -0.23 -0.01 -0.26 -0.04 1.49 0.96 2rljA5 ILE 9 HG13 -0.29 0.01 0.03 -0.04 1.21 0.91 2rljA5 ILE 9 HG23 -0.52 -0.01 0.02 -0.04 0.93 0.39 2rljA5 ILE 9 HD13 -0.23 0.01 -0.04 -0.04 0.88 0.58 2rljA5 PRO 10 HA -0.09 0.08 0.27 -0.51 4.44 4.19 2rljA5 PRO 10 HB2 0.04 0.09 -0.17 -0.04 2.28 2.20 2rljA5 PRO 10 HB3 -0.06 0.04 0.03 -0.04 2.02 1.99 2rljA5 PRO 10 HG2 -0.23 0.11 -0.35 -0.04 2.03 1.52 2rljA5 PRO 10 HG3 -0.12 0.05 -0.08 -0.04 2.03 1.83 2rljA5 PRO 10 HD2 -0.50 -0.24 -0.19 -0.04 3.68 2.71 2rljA5 PRO 10 HD3 -0.29 0.20 0.05 -0.04 3.65 3.57 2rljA5 TYR 11 H -0.21 0.25 -0.86 -0.55 8.29 6.92 2rljA5 TYR 11 HA -0.14 0.02 0.30 -0.75 4.56 3.99 2rljA5 TYR 11 HB2 -0.56 0.05 0.11 -0.04 3.06 2.62 2rljA5 TYR 11 HB3 -0.36 -0.03 0.01 -0.04 2.98 2.56 2rljA5 TYR 11 HD2 -0.11 -0.08 -0.06 -0.04 7.15 6.85 2rljA5 TYR 11 HE2 0.00 -0.02 0.01 -0.04 6.85 6.80 2rljA5 PHE 12 H -0.16 0.56 -0.03 -0.55 8.34 8.15 2rljA5 PHE 12 HA 0.05 0.08 0.54 -0.75 4.62 4.53 2rljA5 PHE 12 HB2 -0.06 0.04 0.08 -0.04 3.15 3.17 2rljA5 PHE 12 HB3 0.00 -0.03 0.15 -0.04 3.06 3.14 2rljA5 PHE 12 HD2 -0.00 0.01 0.04 -0.04 7.28 7.29 2rljA5 PHE 12 HE2 0.30 -0.02 -0.02 -0.04 7.38 7.60 2rljA5 PHE 12 HZ 0.19 -0.01 -0.01 -0.04 7.32 7.44 2rljA5 GLY 13 H 0.04 0.37 -0.82 -0.55 8.43 7.48 2rljA5 GLY 13 HA2 0.04 0.18 0.83 -0.51 4.01 4.55 2rljA5 GLY 13 HA3 0.01 -0.13 0.28 -0.51 4.01 3.66 2rljA5 PRO 14 HA 0.01 -0.01 0.42 -0.51 4.44 4.34 2rljA5 PRO 14 HB2 0.01 0.00 0.04 -0.04 2.28 2.30 2rljA5 PRO 14 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2rljA5 PRO 14 HG2 0.03 -0.02 0.11 -0.04 2.03 2.12 2rljA5 PRO 14 HG3 0.04 0.02 0.05 -0.04 2.03 2.11 2rljA5 PRO 14 HD2 0.06 0.25 -0.20 -0.04 3.68 3.74 2rljA5 PRO 14 HD3 0.07 0.23 -0.34 -0.04 3.65 3.57 2rljA5 ALA 15 H 0.00 0.09 0.16 -0.55 8.40 8.11 2rljA5 ALA 15 HA 0.00 0.22 0.87 -0.75 4.34 4.68 2rljA5 ALA 15 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 2rljA5 ALA 16 H -0.00 0.11 0.09 -0.55 8.40 8.05 2rljA5 ALA 16 HA -0.00 0.28 0.73 -0.75 4.34 4.59 2rljA5 ALA 16 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43