============================================================================= 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 -4.051 -7.083 1.883 -99.200 -91.000 TRP6 2 1.020 -2.426 -8.106 0.515 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcpA14 ILE 2 H -0.06 0.26 0.08 -0.55 8.25 7.98 1jcpA14 ILE 2 HA 0.01 -0.09 0.16 -0.75 4.18 3.50 1jcpA14 ILE 2 HB -0.23 -0.13 -0.01 -0.04 1.89 1.48 1jcpA14 ILE 2 HG12 -0.14 0.24 0.06 -0.04 1.49 1.61 1jcpA14 ILE 2 HG13 -0.26 0.01 -0.20 -0.04 1.21 0.71 1jcpA14 ILE 2 HG23 -0.05 0.01 0.05 -0.04 0.93 0.89 1jcpA14 ILE 2 HD13 -0.30 -0.02 -0.10 -0.04 0.88 0.42 1jcpA14 TRP 3 H 0.16 0.11 0.03 -0.55 7.97 7.71 1jcpA14 TRP 3 HA 0.00 0.10 0.33 -0.75 4.62 4.30 1jcpA14 TRP 3 HB2 0.00 0.04 0.04 -0.04 3.23 3.27 1jcpA14 TRP 3 HB3 0.00 0.01 0.10 -0.04 3.23 3.30 1jcpA14 TRP 3 HD1 0.00 0.02 0.02 -0.04 7.22 7.21 1jcpA14 TRP 3 HE1 0.00 0.02 -0.05 -0.04 10.20 10.12 1jcpA14 TRP 3 HE3 0.00 0.06 -0.32 -0.04 7.59 7.29 1jcpA14 TRP 3 HZ2 0.00 0.03 -0.04 -0.04 7.44 7.39 1jcpA14 TRP 3 HZ3 0.00 0.03 -0.04 -0.04 7.13 7.08 1jcpA14 TRP 3 HH2 0.00 0.05 0.01 -0.04 7.19 7.21 1jcpA14 GLY 4 H -0.87 -0.00 -0.48 -0.55 8.43 6.53 1jcpA14 GLY 4 HA2 -0.19 0.10 0.39 -0.51 4.01 3.81 1jcpA14 GLY 4 HA3 -0.34 0.03 0.33 -0.51 4.01 3.52 1jcpA14 GLU 5 H -1.38 0.21 0.01 -0.55 8.60 6.90 1jcpA14 GLU 5 HA -0.40 0.10 0.56 -0.75 4.29 3.78 1jcpA14 GLU 5 HB2 -0.22 0.00 -0.28 -0.04 2.09 1.55 1jcpA14 GLU 5 HB3 -0.18 -0.02 0.00 -0.04 1.99 1.75 1jcpA14 GLU 5 HG2 -0.10 -0.00 -0.08 -0.04 2.34 2.12 1jcpA14 GLU 5 HG3 -0.14 0.07 -0.10 -0.04 2.34 2.13 1jcpA14 SER 6 H -0.30 0.23 -0.02 -0.55 8.46 7.82 1jcpA14 SER 6 HA -0.01 0.12 0.64 -0.75 4.49 4.49 1jcpA14 SER 6 HB2 0.17 0.04 0.03 -0.04 3.95 4.14 1jcpA14 SER 6 HB3 0.22 0.07 -0.11 -0.04 3.93 4.06 1jcpA14 GLY 7 H -0.01 0.20 -0.02 -0.55 8.43 8.06 1jcpA14 GLY 7 HA2 0.00 0.04 0.35 -0.51 4.01 3.89 1jcpA14 GLY 7 HA3 -0.01 0.13 0.59 -0.51 4.01 4.21 1jcpA14 LYS 8 H -0.05 0.30 -0.12 -0.55 8.42 8.00 1jcpA14 LYS 8 HA -0.03 0.04 0.48 -0.75 4.32 4.06 1jcpA14 LYS 8 HB2 -0.04 -0.00 0.06 -0.04 1.87 1.85 1jcpA14 LYS 8 HB3 -0.04 0.03 0.10 -0.04 1.79 1.84 1jcpA14 LYS 8 HG2 -0.08 0.00 0.02 -0.04 1.46 1.36 1jcpA14 LYS 8 HG3 -0.08 -0.02 -0.13 -0.04 1.46 1.19 1jcpA14 LYS 8 HD2 -0.05 0.09 0.05 -0.04 1.69 1.74 1jcpA14 LYS 8 HD3 -0.05 -0.01 0.04 -0.04 1.68 1.62 1jcpA14 LYS 8 HE2 -0.10 -0.00 -0.02 -0.04 2.99 2.83 1jcpA14 LYS 8 HE3 -0.09 0.01 -0.25 -0.04 2.99 2.62 1jcpA14 LEU 9 H -0.03 0.15 0.18 -0.55 8.37 8.13 1jcpA14 LEU 9 HA -0.03 0.14 0.48 -0.75 4.35 4.19 1jcpA14 LEU 9 HB2 -0.02 0.04 0.11 -0.04 1.64 1.73 1jcpA14 LEU 9 HB3 -0.02 -0.01 0.09 -0.04 1.64 1.67 1jcpA14 LEU 9 HG -0.02 0.01 0.04 -0.04 1.64 1.63 1jcpA14 LEU 9 HD13 -0.01 0.00 0.01 -0.04 0.93 0.90 1jcpA14 LEU 9 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.80 1jcpA14 ILE 10 H -0.03 0.10 -0.27 -0.55 8.25 7.50 1jcpA14 ILE 10 HA -0.03 0.27 0.65 -0.75 4.18 4.31 1jcpA14 ILE 10 HB -0.02 0.03 -0.05 -0.04 1.89 1.81 1jcpA14 ILE 10 HG12 -0.02 0.01 -0.03 -0.04 1.49 1.41 1jcpA14 ILE 10 HG13 -0.02 -0.03 -0.09 -0.04 1.21 1.03 1jcpA14 ILE 10 HG23 -0.02 -0.01 0.00 -0.04 0.93 0.86 1jcpA14 ILE 10 HD13 -0.02 0.02 0.02 -0.04 0.88 0.86 1jcpA14 THR 12 H -0.04 0.04 0.00 -0.55 8.28 7.73 1jcpA14 THR 12 HA -0.03 -0.04 0.24 -0.75 4.39 3.81 1jcpA14 THR 12 HB -0.02 -0.01 -0.03 -0.04 4.32 4.22 1jcpA14 THR 12 HG23 -0.02 0.01 -0.21 -0.04 1.22 0.96 1jcpA14 THR 13 H -0.04 0.13 0.11 -0.55 8.28 7.93 1jcpA14 THR 13 HA -0.03 0.11 0.77 -0.75 4.39 4.49 1jcpA14 THR 13 HB -0.02 0.05 0.05 -0.04 4.32 4.36 1jcpA14 THR 13 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.14 1jcpA14 ALA 14 H -0.04 0.20 0.01 -0.55 8.40 8.03 1jcpA14 ALA 14 HA -0.08 0.04 0.54 -0.75 4.34 4.08 1jcpA14 ALA 14 HB3 -0.11 0.03 -0.08 -0.04 1.41 1.21