============================================================================= 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 -0.589 -5.080 0.055 -99.200 -91.000 TRP6 2 1.020 0.837 -3.598 1.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcpA18 ILE 2 H 0.00 0.15 0.08 -0.55 8.25 7.94 1jcpA18 ILE 2 HA 0.04 -0.07 0.19 -0.75 4.18 3.59 1jcpA18 ILE 2 HB -0.09 -0.01 -0.04 -0.04 1.89 1.71 1jcpA18 ILE 2 HG12 -0.03 0.02 0.02 -0.04 1.49 1.46 1jcpA18 ILE 2 HG13 -0.06 0.02 0.01 -0.04 1.21 1.14 1jcpA18 ILE 2 HG23 -0.23 -0.04 -0.03 -0.04 0.93 0.59 1jcpA18 ILE 2 HD13 -0.01 0.01 0.03 -0.04 0.88 0.87 1jcpA18 TRP 3 H 0.18 0.12 0.06 -0.55 7.97 7.78 1jcpA18 TRP 3 HA 0.00 0.12 0.40 -0.75 4.62 4.38 1jcpA18 TRP 3 HB2 0.00 0.06 0.09 -0.04 3.23 3.33 1jcpA18 TRP 3 HB3 0.00 0.01 0.12 -0.04 3.23 3.32 1jcpA18 TRP 3 HD1 0.00 0.02 0.03 -0.04 7.22 7.22 1jcpA18 TRP 3 HE1 0.00 0.02 -0.11 -0.04 10.20 10.06 1jcpA18 TRP 3 HE3 0.00 -0.02 -0.26 -0.04 7.59 7.28 1jcpA18 TRP 3 HZ2 0.00 -0.04 -0.31 -0.04 7.44 7.04 1jcpA18 TRP 3 HZ3 0.00 -0.03 0.06 -0.04 7.13 7.11 1jcpA18 TRP 3 HH2 0.00 -0.06 0.32 -0.04 7.19 7.41 1jcpA18 GLY 4 H -0.72 -0.04 -0.19 -0.55 8.43 6.94 1jcpA18 GLY 4 HA2 -0.23 0.05 0.22 -0.51 4.01 3.54 1jcpA18 GLY 4 HA3 -0.20 0.16 0.60 -0.51 4.01 4.06 1jcpA18 GLU 5 H -0.53 0.11 -0.09 -0.55 8.60 7.55 1jcpA18 GLU 5 HA -0.39 0.15 0.55 -0.75 4.29 3.86 1jcpA18 GLU 5 HB2 -1.10 0.19 -0.19 -0.04 2.09 0.95 1jcpA18 GLU 5 HB3 -0.74 -0.08 0.03 -0.04 1.99 1.15 1jcpA18 GLU 5 HG2 -0.16 -0.02 -0.05 -0.04 2.34 2.06 1jcpA18 GLU 5 HG3 -0.18 0.03 0.01 -0.04 2.34 2.16 1jcpA18 SER 6 H -0.19 0.23 -0.07 -0.55 8.46 7.89 1jcpA18 SER 6 HA -0.10 0.11 0.59 -0.75 4.49 4.33 1jcpA18 SER 6 HB2 -0.12 0.05 -0.11 -0.04 3.95 3.72 1jcpA18 SER 6 HB3 -0.10 -0.00 0.08 -0.04 3.93 3.86 1jcpA18 GLY 7 H -0.07 0.19 -0.06 -0.55 8.43 7.94 1jcpA18 GLY 7 HA2 -0.04 0.04 0.34 -0.51 4.01 3.84 1jcpA18 GLY 7 HA3 -0.04 0.16 0.67 -0.51 4.01 4.29 1jcpA18 LYS 8 H -0.06 0.24 -0.18 -0.55 8.42 7.86 1jcpA18 LYS 8 HA -0.03 0.08 0.47 -0.75 4.32 4.09 1jcpA18 LYS 8 HB2 -0.04 0.04 0.06 -0.04 1.87 1.88 1jcpA18 LYS 8 HB3 -0.05 -0.01 0.01 -0.04 1.79 1.70 1jcpA18 LYS 8 HG2 -0.02 0.02 -0.27 -0.04 1.46 1.16 1jcpA18 LYS 8 HG3 -0.02 0.01 -0.01 -0.04 1.46 1.40 1jcpA18 LYS 8 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.61 1jcpA18 LYS 8 HD3 -0.02 0.01 -0.07 -0.04 1.68 1.55 1jcpA18 LYS 8 HE2 -0.00 0.02 -0.09 -0.04 2.99 2.88 1jcpA18 LYS 8 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.91 1jcpA18 LEU 9 H -0.02 0.17 0.11 -0.55 8.37 8.08 1jcpA18 LEU 9 HA -0.02 0.07 0.49 -0.75 4.35 4.14 1jcpA18 LEU 9 HB2 -0.00 0.00 0.21 -0.04 1.64 1.81 1jcpA18 LEU 9 HB3 0.01 0.02 0.10 -0.04 1.64 1.72 1jcpA18 LEU 9 HG -0.01 0.01 -0.01 -0.04 1.64 1.59 1jcpA18 LEU 9 HD13 -0.01 0.03 0.02 -0.04 0.93 0.93 1jcpA18 LEU 9 HD23 0.00 0.00 0.03 -0.04 0.89 0.88 1jcpA18 ILE 10 H -0.03 0.39 0.11 -0.55 8.25 8.17 1jcpA18 ILE 10 HA 0.05 0.16 0.47 -0.75 4.18 4.11 1jcpA18 ILE 10 HB 0.06 0.00 0.03 -0.04 1.89 1.94 1jcpA18 ILE 10 HG12 -0.01 0.00 -0.09 -0.04 1.49 1.35 1jcpA18 ILE 10 HG13 -0.04 -0.08 -0.33 -0.04 1.21 0.73 1jcpA18 ILE 10 HG23 0.02 0.01 -0.12 -0.04 0.93 0.80 1jcpA18 ILE 10 HD13 -0.11 -0.01 0.08 -0.04 0.88 0.79 1jcpA18 THR 12 H 0.32 0.10 0.07 -0.55 8.28 8.22 1jcpA18 THR 12 HA 0.07 -0.04 0.28 -0.75 4.39 3.94 1jcpA18 THR 12 HB 0.08 -0.02 -0.02 -0.04 4.32 4.32 1jcpA18 THR 12 HG23 0.09 0.02 -0.05 -0.04 1.22 1.24 1jcpA18 THR 13 H -0.16 0.22 0.19 -0.55 8.28 7.98 1jcpA18 THR 13 HA -0.26 0.09 0.59 -0.75 4.39 4.05 1jcpA18 THR 13 HB -0.13 0.11 -0.13 -0.04 4.32 4.13 1jcpA18 THR 13 HG23 -0.17 -0.01 -0.07 -0.04 1.22 0.94 1jcpA18 ALA 14 H -0.47 0.18 0.03 -0.55 8.40 7.59 1jcpA18 ALA 14 HA -2.34 0.13 0.33 -0.75 4.34 1.70 1jcpA18 ALA 14 HB3 -0.38 0.02 0.05 -0.04 1.41 1.06