============================================================================= 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 -3.314 2.096 7.984 -99.200 -91.000 TRP6 2 1.020 -4.245 0.272 9.147 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcpA8 ILE 2 H 0.02 0.15 0.10 -0.55 8.25 7.97 1jcpA8 ILE 2 HA -0.02 -0.05 0.18 -0.75 4.18 3.53 1jcpA8 ILE 2 HB 0.05 -0.01 -0.04 -0.04 1.89 1.86 1jcpA8 ILE 2 HG12 0.01 0.00 0.02 -0.04 1.49 1.48 1jcpA8 ILE 2 HG13 0.02 0.01 -0.01 -0.04 1.21 1.19 1jcpA8 ILE 2 HG23 0.11 0.01 -0.14 -0.04 0.93 0.87 1jcpA8 ILE 2 HD13 -0.02 0.00 0.01 -0.04 0.88 0.83 1jcpA8 TRP 3 H 0.22 0.15 0.02 -0.55 7.97 7.82 1jcpA8 TRP 3 HA 0.00 0.09 0.57 -0.75 4.62 4.52 1jcpA8 TRP 3 HB2 0.00 0.02 -0.07 -0.04 3.23 3.14 1jcpA8 TRP 3 HB3 0.00 0.02 0.01 -0.04 3.23 3.22 1jcpA8 TRP 3 HD1 0.00 -0.00 0.12 -0.04 7.22 7.29 1jcpA8 TRP 3 HE1 0.00 0.01 0.03 -0.04 10.20 10.20 1jcpA8 TRP 3 HE3 0.00 0.01 -0.02 -0.04 7.59 7.54 1jcpA8 TRP 3 HZ2 0.00 0.01 0.00 -0.04 7.44 7.41 1jcpA8 TRP 3 HZ3 0.00 0.01 -0.01 -0.04 7.13 7.08 1jcpA8 TRP 3 HH2 0.00 0.00 -0.01 -0.04 7.19 7.14 1jcpA8 GLY 4 H 0.14 0.28 0.16 -0.55 8.43 8.46 1jcpA8 GLY 4 HA2 0.06 0.07 0.37 -0.51 4.01 4.01 1jcpA8 GLY 4 HA3 0.04 0.05 0.30 -0.51 4.01 3.89 1jcpA8 GLU 5 H 0.00 0.11 -0.07 -0.55 8.60 8.10 1jcpA8 GLU 5 HA -0.08 0.17 0.76 -0.75 4.29 4.38 1jcpA8 GLU 5 HB2 -0.03 0.04 -0.04 -0.04 2.09 2.02 1jcpA8 GLU 5 HB3 -0.03 -0.03 0.13 -0.04 1.99 2.02 1jcpA8 GLU 5 HG2 -0.06 -0.03 -0.11 -0.04 2.34 2.11 1jcpA8 GLU 5 HG3 -0.05 0.10 -0.03 -0.04 2.34 2.31 1jcpA8 SER 6 H -0.24 0.32 -0.13 -0.55 8.46 7.87 1jcpA8 SER 6 HA -0.32 0.12 0.71 -0.75 4.49 4.24 1jcpA8 SER 6 HB2 -1.36 0.01 0.01 -0.04 3.95 2.56 1jcpA8 SER 6 HB3 -0.72 -0.01 -0.18 -0.04 3.93 2.97 1jcpA8 GLY 7 H -0.20 0.21 -0.04 -0.55 8.43 7.85 1jcpA8 GLY 7 HA2 -0.13 0.02 0.35 -0.51 4.01 3.74 1jcpA8 GLY 7 HA3 -0.17 0.14 0.62 -0.51 4.01 4.08 1jcpA8 LYS 8 H -0.14 0.29 -0.20 -0.55 8.42 7.82 1jcpA8 LYS 8 HA -0.06 0.07 0.46 -0.75 4.32 4.04 1jcpA8 LYS 8 HB2 -0.05 -0.03 0.05 -0.04 1.87 1.81 1jcpA8 LYS 8 HB3 -0.06 0.05 0.09 -0.04 1.79 1.83 1jcpA8 LYS 8 HG2 -0.06 0.05 0.04 -0.04 1.46 1.45 1jcpA8 LYS 8 HG3 -0.10 0.07 0.06 -0.04 1.46 1.45 1jcpA8 LYS 8 HD2 -0.07 -0.08 -0.05 -0.04 1.69 1.45 1jcpA8 LYS 8 HD3 -0.04 -0.12 -0.10 -0.04 1.68 1.37 1jcpA8 LYS 8 HE2 -0.03 -0.02 0.04 -0.04 2.99 2.93 1jcpA8 LYS 8 HE3 -0.06 0.16 0.16 -0.04 2.99 3.20 1jcpA8 LEU 9 H -0.04 0.15 0.11 -0.55 8.37 8.04 1jcpA8 LEU 9 HA -0.04 0.19 0.60 -0.75 4.35 4.35 1jcpA8 LEU 9 HB2 -0.02 0.01 0.17 -0.04 1.64 1.75 1jcpA8 LEU 9 HB3 -0.03 0.07 0.03 -0.04 1.64 1.67 1jcpA8 LEU 9 HG -0.03 -0.02 0.09 -0.04 1.64 1.64 1jcpA8 LEU 9 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 1jcpA8 LEU 9 HD23 -0.02 0.01 0.03 -0.04 0.89 0.87 1jcpA8 ILE 10 H -0.04 0.22 -0.53 -0.55 8.25 7.35 1jcpA8 ILE 10 HA -0.02 0.19 0.56 -0.75 4.18 4.16 1jcpA8 ILE 10 HB -0.02 0.04 0.02 -0.04 1.89 1.88 1jcpA8 ILE 10 HG12 -0.03 -0.09 -0.11 -0.04 1.49 1.23 1jcpA8 ILE 10 HG13 -0.02 0.04 -0.05 -0.04 1.21 1.14 1jcpA8 ILE 10 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.83 1jcpA8 ILE 10 HD13 -0.02 0.03 -0.19 -0.04 0.88 0.67 1jcpA8 THR 12 H -0.01 0.10 0.01 -0.55 8.28 7.83 1jcpA8 THR 12 HA -0.01 -0.01 0.25 -0.75 4.39 3.88 1jcpA8 THR 12 HB -0.00 0.01 -0.02 -0.04 4.32 4.27 1jcpA8 THR 12 HG23 -0.01 0.00 0.03 -0.04 1.22 1.21 1jcpA8 THR 13 H -0.00 0.14 0.05 -0.55 8.28 7.92 1jcpA8 THR 13 HA -0.00 0.13 0.75 -0.75 4.39 4.52 1jcpA8 THR 13 HB 0.00 0.04 0.09 -0.04 4.32 4.41 1jcpA8 THR 13 HG23 -0.00 0.00 -0.03 -0.04 1.22 1.15 1jcpA8 ALA 14 H -0.00 0.27 -0.10 -0.55 8.40 8.02 1jcpA8 ALA 14 HA 0.00 0.16 0.42 -0.75 4.34 4.16 1jcpA8 ALA 14 HB3 -0.00 0.03 -0.14 -0.04 1.41 1.25