============================================================================= 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 7.878 2.341 -0.443 -99.200 -91.000 TRP6 2 1.020 8.667 2.331 -2.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcpA3 ILE 2 H -0.58 0.08 0.05 -0.55 8.25 7.25 1jcpA3 ILE 2 HA -0.40 -0.03 0.20 -0.75 4.18 3.20 1jcpA3 ILE 2 HB -0.15 -0.05 -0.13 -0.04 1.89 1.52 1jcpA3 ILE 2 HG12 -0.12 -0.01 -0.02 -0.04 1.49 1.30 1jcpA3 ILE 2 HG13 -0.21 0.01 0.03 -0.04 1.21 1.00 1jcpA3 ILE 2 HG23 -0.16 0.00 -0.00 -0.04 0.93 0.73 1jcpA3 ILE 2 HD13 -0.10 -0.01 0.00 -0.04 0.88 0.73 1jcpA3 TRP 3 H -0.13 0.30 -0.09 -0.55 7.97 7.51 1jcpA3 TRP 3 HA 0.00 0.09 0.73 -0.75 4.62 4.69 1jcpA3 TRP 3 HB2 0.00 -0.03 0.08 -0.04 3.23 3.24 1jcpA3 TRP 3 HB3 0.00 -0.03 0.02 -0.04 3.23 3.18 1jcpA3 TRP 3 HD1 0.00 0.02 0.04 -0.04 7.22 7.24 1jcpA3 TRP 3 HE1 0.00 -0.02 -0.02 -0.04 10.20 10.12 1jcpA3 TRP 3 HE3 0.00 0.05 0.20 -0.04 7.59 7.80 1jcpA3 TRP 3 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.37 1jcpA3 TRP 3 HZ3 0.00 -0.02 0.02 -0.04 7.13 7.09 1jcpA3 TRP 3 HH2 0.00 -0.02 -0.00 -0.04 7.19 7.13 1jcpA3 GLY 4 H 0.15 0.11 -0.02 -0.55 8.43 8.12 1jcpA3 GLY 4 HA2 0.08 0.02 0.21 -0.51 4.01 3.81 1jcpA3 GLY 4 HA3 0.08 0.23 0.67 -0.51 4.01 4.48 1jcpA3 GLU 5 H 0.05 0.11 0.05 -0.55 8.60 8.26 1jcpA3 GLU 5 HA 0.02 0.17 0.79 -0.75 4.29 4.51 1jcpA3 GLU 5 HB2 0.02 -0.02 0.02 -0.04 2.09 2.07 1jcpA3 GLU 5 HB3 0.01 0.02 -0.06 -0.04 1.99 1.93 1jcpA3 GLU 5 HG2 -0.00 0.02 -0.10 -0.04 2.34 2.22 1jcpA3 GLU 5 HG3 -0.00 0.02 -0.08 -0.04 2.34 2.24 1jcpA3 SER 6 H 0.01 0.32 -0.09 -0.55 8.46 8.16 1jcpA3 SER 6 HA 0.01 0.07 0.43 -0.75 4.49 4.25 1jcpA3 SER 6 HB2 0.02 -0.01 -0.00 -0.04 3.95 3.91 1jcpA3 SER 6 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 1jcpA3 GLY 7 H 0.01 0.16 -0.03 -0.55 8.43 8.02 1jcpA3 GLY 7 HA2 0.00 0.03 0.36 -0.51 4.01 3.89 1jcpA3 GLY 7 HA3 0.01 0.12 0.53 -0.51 4.01 4.16 1jcpA3 LYS 8 H 0.01 0.42 0.07 -0.55 8.42 8.36 1jcpA3 LYS 8 HA 0.00 0.08 0.54 -0.75 4.32 4.19 1jcpA3 LYS 8 HB2 0.00 0.02 0.09 -0.04 1.87 1.94 1jcpA3 LYS 8 HB3 0.01 0.03 0.08 -0.04 1.79 1.87 1jcpA3 LYS 8 HG2 0.00 0.02 -0.26 -0.04 1.46 1.18 1jcpA3 LYS 8 HG3 0.00 -0.00 -0.00 -0.04 1.46 1.42 1jcpA3 LYS 8 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 1jcpA3 LYS 8 HD3 0.01 0.01 -0.05 -0.04 1.68 1.60 1jcpA3 LYS 8 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1jcpA3 LYS 8 HE3 0.00 0.02 -0.08 -0.04 2.99 2.89 1jcpA3 LEU 9 H -0.00 0.17 0.10 -0.55 8.37 8.09 1jcpA3 LEU 9 HA -0.00 0.06 0.48 -0.75 4.35 4.13 1jcpA3 LEU 9 HB2 -0.01 0.04 0.08 -0.04 1.64 1.71 1jcpA3 LEU 9 HB3 -0.01 0.01 0.20 -0.04 1.64 1.81 1jcpA3 LEU 9 HG -0.01 -0.00 -0.08 -0.04 1.64 1.50 1jcpA3 LEU 9 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.84 1jcpA3 LEU 9 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 1jcpA3 ILE 10 H 0.01 0.46 0.12 -0.55 8.25 8.29 1jcpA3 ILE 10 HA 0.00 0.15 0.49 -0.75 4.18 4.07 1jcpA3 ILE 10 HB 0.01 -0.02 0.03 -0.04 1.89 1.88 1jcpA3 ILE 10 HG12 0.01 -0.02 -0.07 -0.04 1.49 1.37 1jcpA3 ILE 10 HG13 0.01 -0.04 -0.26 -0.04 1.21 0.88 1jcpA3 ILE 10 HG23 0.01 0.00 -0.13 -0.04 0.93 0.76 1jcpA3 ILE 10 HD13 0.02 0.04 0.06 -0.04 0.88 0.96 1jcpA3 THR 12 H 0.04 0.10 0.02 -0.55 8.28 7.89 1jcpA3 THR 12 HA -0.02 -0.08 0.30 -0.75 4.39 3.84 1jcpA3 THR 12 HB 0.05 -0.01 0.01 -0.04 4.32 4.33 1jcpA3 THR 12 HG23 0.04 -0.00 -0.03 -0.04 1.22 1.19 1jcpA3 THR 13 H 0.11 0.16 0.14 -0.55 8.28 8.15 1jcpA3 THR 13 HA 0.48 0.08 0.78 -0.75 4.39 4.97 1jcpA3 THR 13 HB 0.13 -0.03 0.10 -0.04 4.32 4.48 1jcpA3 THR 13 HG23 0.07 -0.00 -0.05 -0.04 1.22 1.20 1jcpA3 ALA 14 H 0.24 0.14 -0.04 -0.55 8.40 8.19 1jcpA3 ALA 14 HA 0.06 0.19 0.44 -0.75 4.34 4.28 1jcpA3 ALA 14 HB3 0.09 0.01 -0.11 -0.04 1.41 1.35