============================================================================= 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 2.782 1.678 -0.308 -99.200 -91.000 TRP6 2 1.020 3.985 -0.325 -0.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcpA12 ILE 2 H -0.09 0.12 0.10 -0.55 8.25 7.83 1jcpA12 ILE 2 HA -0.43 -0.07 0.17 -0.75 4.18 3.10 1jcpA12 ILE 2 HB -0.25 0.00 -0.07 -0.04 1.89 1.53 1jcpA12 ILE 2 HG12 -0.07 0.01 -0.02 -0.04 1.49 1.36 1jcpA12 ILE 2 HG13 -0.05 -0.04 -0.13 -0.04 1.21 0.95 1jcpA12 ILE 2 HG23 -0.20 0.00 0.01 -0.04 0.93 0.70 1jcpA12 ILE 2 HD13 -0.04 0.01 -0.10 -0.04 0.88 0.70 1jcpA12 TRP 3 H -0.64 0.15 0.02 -0.55 7.97 6.95 1jcpA12 TRP 3 HA 0.00 0.09 0.52 -0.75 4.62 4.47 1jcpA12 TRP 3 HB2 0.00 0.08 0.03 -0.04 3.23 3.30 1jcpA12 TRP 3 HB3 0.00 -0.11 0.03 -0.04 3.23 3.11 1jcpA12 TRP 3 HD1 0.00 0.02 0.14 -0.04 7.22 7.33 1jcpA12 TRP 3 HE1 0.00 0.02 0.04 -0.04 10.20 10.22 1jcpA12 TRP 3 HE3 0.00 -0.15 -0.09 -0.04 7.59 7.31 1jcpA12 TRP 3 HZ2 0.00 -0.01 0.03 -0.04 7.44 7.42 1jcpA12 TRP 3 HZ3 0.00 -0.02 -0.04 -0.04 7.13 7.03 1jcpA12 TRP 3 HH2 0.00 -0.01 0.02 -0.04 7.19 7.16 1jcpA12 GLY 4 H 0.12 0.31 0.16 -0.55 8.43 8.48 1jcpA12 GLY 4 HA2 0.09 0.09 0.42 -0.51 4.01 4.10 1jcpA12 GLY 4 HA3 0.06 0.04 0.34 -0.51 4.01 3.94 1jcpA12 GLU 5 H 0.14 0.46 -0.18 -0.55 8.60 8.47 1jcpA12 GLU 5 HA 0.04 0.07 0.57 -0.75 4.29 4.22 1jcpA12 GLU 5 HB2 0.02 -0.00 -0.07 -0.04 2.09 1.99 1jcpA12 GLU 5 HB3 0.04 0.10 -0.09 -0.04 1.99 2.00 1jcpA12 GLU 5 HG2 0.02 0.15 0.02 -0.04 2.34 2.49 1jcpA12 GLU 5 HG3 -0.00 -0.02 -0.07 -0.04 2.34 2.21 1jcpA12 SER 6 H 0.03 0.16 0.04 -0.55 8.46 8.14 1jcpA12 SER 6 HA 0.02 0.10 0.54 -0.75 4.49 4.40 1jcpA12 SER 6 HB2 0.02 0.00 0.06 -0.04 3.95 4.00 1jcpA12 SER 6 HB3 0.01 0.00 0.18 -0.04 3.93 4.09 1jcpA12 GLY 7 H -0.02 0.32 0.01 -0.55 8.43 8.20 1jcpA12 GLY 7 HA2 -0.03 0.03 0.33 -0.51 4.01 3.84 1jcpA12 GLY 7 HA3 -0.03 0.07 0.48 -0.51 4.01 4.02 1jcpA12 LYS 8 H -0.06 0.14 -0.01 -0.55 8.42 7.93 1jcpA12 LYS 8 HA -0.14 0.12 0.69 -0.75 4.32 4.23 1jcpA12 LYS 8 HB2 -0.15 0.03 0.03 -0.04 1.87 1.75 1jcpA12 LYS 8 HB3 -0.09 0.03 0.04 -0.04 1.79 1.74 1jcpA12 LYS 8 HG2 -0.06 -0.02 0.04 -0.04 1.46 1.39 1jcpA12 LYS 8 HG3 -0.11 -0.10 -0.03 -0.04 1.46 1.18 1jcpA12 LYS 8 HD2 -0.08 0.07 -0.01 -0.04 1.69 1.63 1jcpA12 LYS 8 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.58 1jcpA12 LYS 8 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1jcpA12 LYS 8 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.90 1jcpA12 LEU 9 H -0.32 0.20 0.11 -0.55 8.37 7.81 1jcpA12 LEU 9 HA -1.16 0.17 0.73 -0.75 4.35 3.35 1jcpA12 LEU 9 HB2 -0.43 0.01 0.19 -0.04 1.64 1.37 1jcpA12 LEU 9 HB3 -0.90 -0.00 0.20 -0.04 1.64 0.90 1jcpA12 LEU 9 HG -0.11 0.03 0.01 -0.04 1.64 1.53 1jcpA12 LEU 9 HD13 -0.11 -0.00 -0.13 -0.04 0.93 0.65 1jcpA12 LEU 9 HD23 0.06 -0.00 0.04 -0.04 0.89 0.94 1jcpA12 ILE 10 H -0.50 0.30 -0.50 -0.55 8.25 6.99 1jcpA12 ILE 10 HA -0.41 0.10 0.34 -0.75 4.18 3.45 1jcpA12 ILE 10 HB -0.37 0.17 -0.12 -0.04 1.89 1.54 1jcpA12 ILE 10 HG12 -0.02 -0.00 0.05 -0.04 1.49 1.48 1jcpA12 ILE 10 HG13 -0.07 0.01 0.01 -0.04 1.21 1.12 1jcpA12 ILE 10 HG23 -0.16 -0.02 -0.09 -0.04 0.93 0.62 1jcpA12 ILE 10 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 1jcpA12 THR 12 H 0.31 0.10 -0.07 -0.55 8.28 8.07 1jcpA12 THR 12 HA 0.08 -0.01 0.14 -0.75 4.39 3.85 1jcpA12 THR 12 HB 0.07 0.01 0.05 -0.04 4.32 4.41 1jcpA12 THR 12 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.11 1jcpA12 THR 13 H 0.13 0.25 -0.20 -0.55 8.28 7.91 1jcpA12 THR 13 HA 0.09 0.10 0.72 -0.75 4.39 4.55 1jcpA12 THR 13 HB 0.21 -0.01 0.02 -0.04 4.32 4.49 1jcpA12 THR 13 HG23 0.14 0.01 -0.07 -0.04 1.22 1.27 1jcpA12 ALA 14 H 0.05 0.16 -0.04 -0.55 8.40 8.02 1jcpA12 ALA 14 HA 0.03 0.17 0.37 -0.75 4.34 4.15 1jcpA12 ALA 14 HB3 0.02 0.02 0.03 -0.04 1.41 1.44