============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 2 1.040 3.540 -0.198 6.121 -99.200 -91.000 TRP6 2 1.020 2.886 2.023 5.689 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc8A19 ILE 2 H -0.16 0.06 -0.07 -0.55 8.25 7.54 1jc8A19 ILE 2 HA 0.01 -0.01 0.19 -0.75 4.18 3.62 1jc8A19 ILE 2 HB 0.05 0.01 0.05 -0.04 1.89 1.96 1jc8A19 ILE 2 HG12 0.13 0.00 -0.13 -0.04 1.49 1.45 1jc8A19 ILE 2 HG13 0.06 0.01 -0.03 -0.04 1.21 1.21 1jc8A19 ILE 2 HG23 0.19 -0.00 0.07 -0.04 0.93 1.15 1jc8A19 ILE 2 HD13 0.07 0.00 -0.01 -0.04 0.88 0.90 1jc8A19 TRP 3 H 0.25 0.13 0.05 -0.55 7.97 7.86 1jc8A19 TRP 3 HA 0.00 0.11 0.45 -0.75 4.62 4.43 1jc8A19 TRP 3 HB2 0.00 0.02 0.04 -0.04 3.23 3.25 1jc8A19 TRP 3 HB3 0.00 0.01 0.09 -0.04 3.23 3.29 1jc8A19 TRP 3 HD1 0.00 -0.03 0.06 -0.04 7.22 7.22 1jc8A19 TRP 3 HE1 0.00 0.13 -0.02 -0.04 10.20 10.27 1jc8A19 TRP 3 HE3 0.00 0.04 -0.20 -0.04 7.59 7.39 1jc8A19 TRP 3 HZ2 0.00 -0.01 -0.37 -0.04 7.44 7.02 1jc8A19 TRP 3 HZ3 0.00 0.01 -0.05 -0.04 7.13 7.05 1jc8A19 TRP 3 HH2 0.00 -0.04 -0.11 -0.04 7.19 7.00 1jc8A19 GLY 4 H -0.84 0.12 -0.20 -0.55 8.43 6.98 1jc8A19 GLY 4 HA2 -0.20 0.09 0.29 -0.51 4.01 3.67 1jc8A19 GLY 4 HA3 -0.23 0.04 0.43 -0.51 4.01 3.74 1jc8A19 ASP 5 H -1.25 0.11 0.03 -0.55 8.40 6.74 1jc8A19 ASP 5 HA -0.39 0.15 0.52 -0.75 4.63 4.16 1jc8A19 ASP 5 HB2 -0.23 0.06 0.03 -0.04 2.71 2.54 1jc8A19 ASP 5 HB3 -0.41 0.04 0.01 -0.04 2.70 2.29 1jc8A19 SER 6 H -0.20 0.07 -0.01 -0.55 8.46 7.77 1jc8A19 SER 6 HA -0.15 0.16 0.51 -0.75 4.49 4.26 1jc8A19 SER 6 HB2 -0.08 0.09 0.16 -0.04 3.95 4.08 1jc8A19 SER 6 HB3 -0.03 -0.12 0.05 -0.04 3.93 3.80 1jc8A19 GLY 7 H 0.08 -0.04 -0.08 -0.55 8.43 7.84 1jc8A19 GLY 7 HA2 0.27 0.01 0.21 -0.51 4.01 3.98 1jc8A19 GLY 7 HA3 0.39 0.18 0.52 -0.51 4.01 4.58 1jc8A19 LYS 8 H 0.08 -0.03 -0.07 -0.55 8.42 7.84 1jc8A19 LYS 8 HA 0.05 0.16 0.50 -0.75 4.32 4.28 1jc8A19 LYS 8 HB2 0.05 0.21 -0.19 -0.04 1.87 1.90 1jc8A19 LYS 8 HB3 0.03 -0.14 -0.03 -0.04 1.79 1.62 1jc8A19 LYS 8 HG2 0.02 -0.03 -0.14 -0.04 1.46 1.28 1jc8A19 LYS 8 HG3 0.03 0.05 0.04 -0.04 1.46 1.53 1jc8A19 LYS 8 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1jc8A19 LYS 8 HD3 0.03 0.05 -0.02 -0.04 1.68 1.69 1jc8A19 LYS 8 HE2 0.01 0.03 -0.02 -0.04 2.99 2.98 1jc8A19 LYS 8 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1jc8A19 LEU 9 H 0.03 0.07 0.04 -0.55 8.37 7.96 1jc8A19 LEU 9 HA 0.02 0.18 0.63 -0.75 4.35 4.43 1jc8A19 LEU 9 HB2 0.02 0.12 -0.13 -0.04 1.64 1.61 1jc8A19 LEU 9 HB3 0.01 -0.07 0.07 -0.04 1.64 1.61 1jc8A19 LEU 9 HG 0.01 -0.01 -0.12 -0.04 1.64 1.47 1jc8A19 LEU 9 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 1jc8A19 LEU 9 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1jc8A19 ILE 10 H 0.01 0.16 0.10 -0.55 8.25 7.96 1jc8A19 ILE 10 HA -0.00 0.23 0.55 -0.75 4.18 4.21 1jc8A19 ILE 10 HB -0.00 0.03 0.01 -0.04 1.89 1.89 1jc8A19 ILE 10 HG12 -0.01 0.02 0.01 -0.04 1.49 1.47 1jc8A19 ILE 10 HG13 -0.01 0.04 -0.02 -0.04 1.21 1.18 1jc8A19 ILE 10 HG23 -0.01 0.01 0.02 -0.04 0.93 0.92 1jc8A19 ILE 10 HD13 -0.02 -0.00 -0.27 -0.04 0.88 0.55 1jc8A19 THR 12 H -0.04 0.16 0.07 -0.55 8.28 7.92 1jc8A19 THR 12 HA -0.07 -0.02 0.25 -0.75 4.39 3.79 1jc8A19 THR 12 HB -0.04 0.02 0.09 -0.04 4.32 4.35 1jc8A19 THR 12 HG23 -0.04 0.00 0.06 -0.04 1.22 1.20 1jc8A19 THR 13 H -0.08 0.15 0.21 -0.55 8.28 8.00 1jc8A19 THR 13 HA -0.04 0.10 0.64 -0.75 4.39 4.34 1jc8A19 THR 13 HB -0.03 0.02 0.05 -0.04 4.32 4.33 1jc8A19 THR 13 HG23 -0.02 -0.00 -0.11 -0.04 1.22 1.04 1jc8A19 ALA 14 H -0.05 0.17 -0.03 -0.55 8.40 7.95 1jc8A19 ALA 14 HA -0.09 0.18 0.39 -0.75 4.34 4.06 1jc8A19 ALA 14 HB3 -0.06 0.03 0.03 -0.04 1.41 1.37