============================================================================= 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 2.148 1.583 4.341 -99.200 -91.000 TRP6 2 1.020 4.419 1.002 4.550 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcpA6 ILE 2 H -0.49 0.10 0.08 -0.55 8.25 7.39 1jcpA6 ILE 2 HA -0.44 -0.09 0.20 -0.75 4.18 3.10 1jcpA6 ILE 2 HB -0.14 -0.02 -0.07 -0.04 1.89 1.61 1jcpA6 ILE 2 HG12 -0.11 -0.01 -0.00 -0.04 1.49 1.33 1jcpA6 ILE 2 HG13 -0.18 -0.00 0.04 -0.04 1.21 1.03 1jcpA6 ILE 2 HG23 -0.16 -0.00 0.02 -0.04 0.93 0.75 1jcpA6 ILE 2 HD13 -0.09 -0.00 -0.00 -0.04 0.88 0.74 1jcpA6 TRP 3 H -0.12 0.17 0.03 -0.55 7.97 7.50 1jcpA6 TRP 3 HA 0.00 0.17 0.73 -0.75 4.62 4.77 1jcpA6 TRP 3 HB2 0.00 -0.06 0.02 -0.04 3.23 3.15 1jcpA6 TRP 3 HB3 0.00 0.04 -0.15 -0.04 3.23 3.08 1jcpA6 TRP 3 HD1 0.00 0.08 0.08 -0.04 7.22 7.33 1jcpA6 TRP 3 HE1 0.00 -0.01 0.04 -0.04 10.20 10.18 1jcpA6 TRP 3 HE3 0.00 -0.03 -0.03 -0.04 7.59 7.49 1jcpA6 TRP 3 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.38 1jcpA6 TRP 3 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 1jcpA6 TRP 3 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 1jcpA6 GLY 4 H 0.15 0.20 0.01 -0.55 8.43 8.24 1jcpA6 GLY 4 HA2 0.07 0.08 0.42 -0.51 4.01 4.06 1jcpA6 GLY 4 HA3 0.07 0.04 0.31 -0.51 4.01 3.92 1jcpA6 GLU 5 H 0.10 0.30 0.12 -0.55 8.60 8.57 1jcpA6 GLU 5 HA 0.05 0.05 0.42 -0.75 4.29 4.06 1jcpA6 GLU 5 HB2 0.08 0.03 0.11 -0.04 2.09 2.27 1jcpA6 GLU 5 HB3 0.04 -0.01 0.02 -0.04 1.99 1.99 1jcpA6 GLU 5 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.25 1jcpA6 GLU 5 HG3 0.02 0.13 -0.07 -0.04 2.34 2.38 1jcpA6 SER 6 H 0.03 0.23 0.08 -0.55 8.46 8.25 1jcpA6 SER 6 HA 0.02 0.06 0.47 -0.75 4.49 4.28 1jcpA6 SER 6 HB2 0.02 0.11 -0.13 -0.04 3.95 3.91 1jcpA6 SER 6 HB3 0.02 0.02 0.03 -0.04 3.93 3.96 1jcpA6 GLY 7 H 0.01 0.18 -0.04 -0.55 8.43 8.04 1jcpA6 GLY 7 HA2 0.00 0.02 0.35 -0.51 4.01 3.88 1jcpA6 GLY 7 HA3 0.00 0.18 0.65 -0.51 4.01 4.33 1jcpA6 LYS 8 H 0.00 0.24 -0.30 -0.55 8.42 7.81 1jcpA6 LYS 8 HA -0.01 0.04 0.47 -0.75 4.32 4.06 1jcpA6 LYS 8 HB2 -0.03 -0.03 0.03 -0.04 1.87 1.80 1jcpA6 LYS 8 HB3 -0.01 0.13 0.09 -0.04 1.79 1.96 1jcpA6 LYS 8 HG2 0.01 -0.07 0.02 -0.04 1.46 1.38 1jcpA6 LYS 8 HG3 -0.01 -0.09 -0.08 -0.04 1.46 1.24 1jcpA6 LYS 8 HD2 -0.02 -0.05 -0.11 -0.04 1.69 1.47 1jcpA6 LYS 8 HD3 0.01 0.09 0.02 -0.04 1.68 1.76 1jcpA6 LYS 8 HE2 0.05 0.06 -0.04 -0.04 2.99 3.02 1jcpA6 LYS 8 HE3 0.05 0.13 -0.05 -0.04 2.99 3.09 1jcpA6 LEU 9 H -0.02 0.18 0.19 -0.55 8.37 8.17 1jcpA6 LEU 9 HA -0.02 0.12 0.42 -0.75 4.35 4.12 1jcpA6 LEU 9 HB2 -0.02 0.01 0.14 -0.04 1.64 1.73 1jcpA6 LEU 9 HB3 -0.02 0.06 0.11 -0.04 1.64 1.75 1jcpA6 LEU 9 HG -0.02 0.02 0.03 -0.04 1.64 1.63 1jcpA6 LEU 9 HD13 -0.02 0.00 0.07 -0.04 0.93 0.94 1jcpA6 LEU 9 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.66 1jcpA6 ILE 10 H -0.06 0.17 -0.54 -0.55 8.25 7.28 1jcpA6 ILE 10 HA -0.11 0.27 0.60 -0.75 4.18 4.19 1jcpA6 ILE 10 HB -0.08 0.09 -0.15 -0.04 1.89 1.71 1jcpA6 ILE 10 HG12 -0.11 -0.00 -0.04 -0.04 1.49 1.30 1jcpA6 ILE 10 HG13 -0.18 -0.07 -0.10 -0.04 1.21 0.82 1jcpA6 ILE 10 HG23 -0.08 -0.04 -0.08 -0.04 0.93 0.70 1jcpA6 ILE 10 HD13 -0.13 0.03 0.03 -0.04 0.88 0.77 1jcpA6 THR 12 H -0.36 -0.03 -0.09 -0.55 8.28 7.25 1jcpA6 THR 12 HA -1.11 -0.00 0.27 -0.75 4.39 2.79 1jcpA6 THR 12 HB -0.24 -0.13 -0.09 -0.04 4.32 3.81 1jcpA6 THR 12 HG23 -0.13 0.01 -0.07 -0.04 1.22 0.99 1jcpA6 THR 13 H -0.14 -0.00 -0.04 -0.55 8.28 7.55 1jcpA6 THR 13 HA 0.03 0.24 0.83 -0.75 4.39 4.73 1jcpA6 THR 13 HB 0.01 0.05 0.04 -0.04 4.32 4.37 1jcpA6 THR 13 HG23 0.04 0.02 -0.11 -0.04 1.22 1.13 1jcpA6 ALA 14 H -0.04 0.06 0.06 -0.55 8.40 7.93 1jcpA6 ALA 14 HA -0.01 0.17 0.31 -0.75 4.34 4.05 1jcpA6 ALA 14 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44