============================================================================= 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 -0.873 11.415 -5.203 -99.200 -91.000 TRP6 2 1.020 -0.578 9.393 -6.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jdkA12 ILE 2 H 0.08 0.13 -0.05 -0.55 8.25 7.86 1jdkA12 ILE 2 HA 0.09 -0.08 0.17 -0.75 4.18 3.60 1jdkA12 ILE 2 HB 0.05 -0.00 0.04 -0.04 1.89 1.94 1jdkA12 ILE 2 HG12 0.05 -0.02 -0.05 -0.04 1.49 1.43 1jdkA12 ILE 2 HG13 0.04 0.01 -0.01 -0.04 1.21 1.20 1jdkA12 ILE 2 HG23 0.06 0.00 0.06 -0.04 0.93 1.01 1jdkA12 ILE 2 HD13 0.05 -0.01 -0.15 -0.04 0.88 0.73 1jdkA12 TRP 3 H 0.20 0.21 -0.02 -0.55 7.97 7.80 1jdkA12 TRP 3 HA 0.00 0.12 0.55 -0.75 4.62 4.53 1jdkA12 TRP 3 HB2 0.00 -0.00 -0.34 -0.04 3.23 2.84 1jdkA12 TRP 3 HB3 0.00 -0.11 -0.12 -0.04 3.23 2.95 1jdkA12 TRP 3 HD1 0.00 0.07 0.08 -0.04 7.22 7.33 1jdkA12 TRP 3 HE1 0.00 -0.01 0.03 -0.04 10.20 10.18 1jdkA12 TRP 3 HE3 0.00 -0.13 -0.15 -0.04 7.59 7.27 1jdkA12 TRP 3 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.40 1jdkA12 TRP 3 HZ3 0.00 -0.01 -0.02 -0.04 7.13 7.06 1jdkA12 TRP 3 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 1jdkA12 GLY 4 H -0.18 0.19 0.03 -0.55 8.43 7.94 1jdkA12 GLY 4 HA2 -0.00 0.08 0.57 -0.51 4.01 4.15 1jdkA12 GLY 4 HA3 -0.09 0.04 0.33 -0.51 4.01 3.77 1jdkA12 GLU 5 H 0.04 0.29 0.10 -0.55 8.60 8.48 1jdkA12 GLU 5 HA -0.11 0.10 0.60 -0.75 4.29 4.13 1jdkA12 GLU 5 HB2 -0.55 0.04 -0.30 -0.04 2.09 1.23 1jdkA12 GLU 5 HB3 0.22 -0.05 0.02 -0.04 1.99 2.14 1jdkA12 GLU 5 HG2 -0.17 0.05 0.04 -0.04 2.34 2.23 1jdkA12 GLU 5 HG3 -0.03 -0.01 -0.05 -0.04 2.34 2.21 1jdkA12 SER 6 H -0.02 0.24 0.13 -0.55 8.46 8.26 1jdkA12 SER 6 HA 0.04 0.14 0.72 -0.75 4.49 4.63 1jdkA12 SER 6 HB2 0.02 0.02 0.04 -0.04 3.95 3.98 1jdkA12 SER 6 HB3 0.02 0.03 -0.08 -0.04 3.93 3.86 1jdkA12 GLY 7 H 0.02 0.18 -0.12 -0.55 8.43 7.97 1jdkA12 GLY 7 HA2 0.01 0.11 0.38 -0.51 4.01 4.00 1jdkA12 GLY 7 HA3 0.02 0.04 0.37 -0.51 4.01 3.92 1jdkA12 LYS 8 H 0.02 0.10 0.03 -0.55 8.42 8.02 1jdkA12 LYS 8 HA 0.01 0.17 0.55 -0.75 4.32 4.29 1jdkA12 LYS 8 HB2 0.01 0.06 0.05 -0.04 1.87 1.95 1jdkA12 LYS 8 HB3 0.01 0.04 0.08 -0.04 1.79 1.89 1jdkA12 LYS 8 HG2 0.02 -0.00 0.09 -0.04 1.46 1.52 1jdkA12 LYS 8 HG3 0.02 -0.16 0.11 -0.04 1.46 1.39 1jdkA12 LYS 8 HD2 0.01 0.03 0.01 -0.04 1.69 1.71 1jdkA12 LYS 8 HD3 0.02 0.03 0.02 -0.04 1.68 1.70 1jdkA12 LYS 8 HE2 0.03 0.02 0.00 -0.04 2.99 2.99 1jdkA12 LYS 8 HE3 0.02 -0.00 0.03 -0.04 2.99 2.99 1jdkA12 LEU 9 H 0.02 -0.03 0.02 -0.55 8.37 7.84 1jdkA12 LEU 9 HA 0.01 0.18 0.54 -0.75 4.35 4.33 1jdkA12 LEU 9 HB2 0.01 0.03 0.09 -0.04 1.64 1.73 1jdkA12 LEU 9 HB3 0.01 0.14 -0.06 -0.04 1.64 1.68 1jdkA12 LEU 9 HG 0.01 0.03 -0.03 -0.04 1.64 1.61 1jdkA12 LEU 9 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1jdkA12 LEU 9 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 1jdkA12 ILE 10 H 0.02 0.13 0.11 -0.55 8.25 7.96 1jdkA12 ILE 10 HA 0.03 0.23 0.69 -0.75 4.18 4.38 1jdkA12 ILE 10 HB 0.02 -0.02 0.06 -0.04 1.89 1.91 1jdkA12 ILE 10 HG12 0.01 -0.06 -0.34 -0.04 1.49 1.06 1jdkA12 ILE 10 HG13 0.01 0.01 -0.05 -0.04 1.21 1.14 1jdkA12 ILE 10 HG23 0.02 0.02 -0.04 -0.04 0.93 0.89 1jdkA12 ILE 10 HD13 0.02 0.04 0.03 -0.04 0.88 0.94 1jdkA12 THR 12 H 0.11 0.06 0.13 -0.55 8.28 8.03 1jdkA12 THR 12 HA 0.51 -0.09 0.25 -0.75 4.39 4.31 1jdkA12 THR 12 HB 0.21 0.10 0.19 -0.04 4.32 4.78 1jdkA12 THR 12 HG23 0.08 -0.03 0.04 -0.04 1.22 1.27 1jdkA12 THR 13 H -0.15 0.19 -0.04 -0.55 8.28 7.74 1jdkA12 THR 13 HA -0.22 0.09 0.67 -0.75 4.39 4.17 1jdkA12 THR 13 HB -0.50 0.00 0.11 -0.04 4.32 3.89 1jdkA12 THR 13 HG23 -0.24 0.01 -0.03 -0.04 1.22 0.91 1jdkA12 ALA 14 H -0.24 0.16 -0.07 -0.55 8.40 7.70 1jdkA12 ALA 14 HA -0.66 0.17 0.35 -0.75 4.34 3.45 1jdkA12 ALA 14 HB3 -0.05 0.01 -0.05 -0.04 1.41 1.29