============================================================================= 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 -1.102 -4.935 0.803 -99.200 -91.000 TRP6 2 1.020 -0.729 -3.591 2.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcpA15 ILE 2 H 0.01 0.16 0.08 -0.55 8.25 7.94 1jcpA15 ILE 2 HA 0.05 -0.07 0.19 -0.75 4.18 3.60 1jcpA15 ILE 2 HB -0.08 0.00 -0.03 -0.04 1.89 1.75 1jcpA15 ILE 2 HG12 -0.02 0.02 0.02 -0.04 1.49 1.48 1jcpA15 ILE 2 HG13 -0.05 0.02 0.01 -0.04 1.21 1.16 1jcpA15 ILE 2 HG23 -0.18 -0.04 -0.03 -0.04 0.93 0.63 1jcpA15 ILE 2 HD13 0.01 0.00 0.02 -0.04 0.88 0.87 1jcpA15 TRP 3 H 0.21 0.11 0.05 -0.55 7.97 7.79 1jcpA15 TRP 3 HA 0.00 0.13 0.38 -0.75 4.62 4.37 1jcpA15 TRP 3 HB2 0.00 0.06 0.06 -0.04 3.23 3.31 1jcpA15 TRP 3 HB3 0.00 0.01 0.09 -0.04 3.23 3.29 1jcpA15 TRP 3 HD1 0.00 0.01 -0.01 -0.04 7.22 7.18 1jcpA15 TRP 3 HE1 0.00 0.01 -0.13 -0.04 10.20 10.04 1jcpA15 TRP 3 HE3 0.00 0.02 -0.25 -0.04 7.59 7.31 1jcpA15 TRP 3 HZ2 0.00 -0.04 -0.18 -0.04 7.44 7.17 1jcpA15 TRP 3 HZ3 0.00 -0.01 -0.00 -0.04 7.13 7.08 1jcpA15 TRP 3 HH2 0.00 -0.00 0.01 -0.04 7.19 7.16 1jcpA15 GLY 4 H -0.71 -0.03 -0.23 -0.55 8.43 6.91 1jcpA15 GLY 4 HA2 -0.28 0.05 0.21 -0.51 4.01 3.48 1jcpA15 GLY 4 HA3 -0.29 0.17 0.61 -0.51 4.01 3.99 1jcpA15 GLU 5 H -0.50 0.16 -0.06 -0.55 8.60 7.66 1jcpA15 GLU 5 HA -0.46 0.17 0.67 -0.75 4.29 3.90 1jcpA15 GLU 5 HB2 -1.18 0.05 -0.26 -0.04 2.09 0.66 1jcpA15 GLU 5 HB3 -0.49 -0.05 0.06 -0.04 1.99 1.48 1jcpA15 GLU 5 HG2 -0.13 -0.02 -0.12 -0.04 2.34 2.04 1jcpA15 GLU 5 HG3 -0.16 0.07 -0.02 -0.04 2.34 2.19 1jcpA15 SER 6 H -0.19 0.24 -0.09 -0.55 8.46 7.88 1jcpA15 SER 6 HA -0.10 0.11 0.64 -0.75 4.49 4.39 1jcpA15 SER 6 HB2 -0.10 0.00 0.06 -0.04 3.95 3.87 1jcpA15 SER 6 HB3 -0.07 0.04 0.03 -0.04 3.93 3.88 1jcpA15 GLY 7 H -0.06 0.20 -0.11 -0.55 8.43 7.91 1jcpA15 GLY 7 HA2 -0.03 0.05 0.29 -0.51 4.01 3.81 1jcpA15 GLY 7 HA3 -0.04 0.13 0.71 -0.51 4.01 4.30 1jcpA15 LYS 8 H -0.03 0.18 0.05 -0.55 8.42 8.06 1jcpA15 LYS 8 HA -0.01 0.13 0.66 -0.75 4.32 4.35 1jcpA15 LYS 8 HB2 -0.01 0.03 0.06 -0.04 1.87 1.91 1jcpA15 LYS 8 HB3 -0.00 0.01 0.08 -0.04 1.79 1.83 1jcpA15 LYS 8 HG2 0.01 0.01 -0.21 -0.04 1.46 1.22 1jcpA15 LYS 8 HG3 0.00 0.02 -0.00 -0.04 1.46 1.44 1jcpA15 LYS 8 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1jcpA15 LYS 8 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 1jcpA15 LYS 8 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 1jcpA15 LYS 8 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1jcpA15 LEU 9 H -0.00 0.20 0.09 -0.55 8.37 8.11 1jcpA15 LEU 9 HA 0.01 0.08 0.47 -0.75 4.35 4.16 1jcpA15 LEU 9 HB2 0.01 0.01 0.19 -0.04 1.64 1.81 1jcpA15 LEU 9 HB3 0.02 0.02 0.11 -0.04 1.64 1.75 1jcpA15 LEU 9 HG -0.00 0.01 -0.05 -0.04 1.64 1.55 1jcpA15 LEU 9 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 1jcpA15 LEU 9 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1jcpA15 ILE 10 H 0.04 0.45 0.03 -0.55 8.25 8.22 1jcpA15 ILE 10 HA 0.05 0.18 0.47 -0.75 4.18 4.12 1jcpA15 ILE 10 HB 0.04 -0.00 0.03 -0.04 1.89 1.91 1jcpA15 ILE 10 HG12 0.03 0.02 -0.09 -0.04 1.49 1.41 1jcpA15 ILE 10 HG13 0.02 -0.07 -0.29 -0.04 1.21 0.84 1jcpA15 ILE 10 HG23 0.02 0.02 -0.11 -0.04 0.93 0.82 1jcpA15 ILE 10 HD13 0.05 0.01 0.03 -0.04 0.88 0.93 1jcpA15 THR 12 H 0.09 0.11 0.07 -0.55 8.28 8.00 1jcpA15 THR 12 HA 0.02 -0.04 0.25 -0.75 4.39 3.87 1jcpA15 THR 12 HB 0.03 -0.02 -0.10 -0.04 4.32 4.19 1jcpA15 THR 12 HG23 0.02 0.01 -0.00 -0.04 1.22 1.21 1jcpA15 THR 13 H -0.04 0.26 0.13 -0.55 8.28 8.07 1jcpA15 THR 13 HA -0.19 0.10 0.66 -0.75 4.39 4.20 1jcpA15 THR 13 HB -0.09 0.07 -0.11 -0.04 4.32 4.15 1jcpA15 THR 13 HG23 -0.09 -0.00 -0.02 -0.04 1.22 1.06 1jcpA15 ALA 14 H -0.44 0.17 0.02 -0.55 8.40 7.60 1jcpA15 ALA 14 HA -2.69 0.15 0.32 -0.75 4.34 1.37 1jcpA15 ALA 14 HB3 -0.75 0.01 0.03 -0.04 1.41 0.67