============================================================================= 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 -0.366 8.917 -5.356 -99.200 -91.000 TRP6 2 1.020 -0.866 10.494 -7.030 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jdkA13 ILE 2 H 0.11 0.12 -0.04 -0.55 8.25 7.88 1jdkA13 ILE 2 HA 0.10 -0.08 0.17 -0.75 4.18 3.61 1jdkA13 ILE 2 HB 0.06 0.00 0.05 -0.04 1.89 1.96 1jdkA13 ILE 2 HG12 0.04 0.01 -0.02 -0.04 1.49 1.48 1jdkA13 ILE 2 HG13 0.05 -0.02 -0.11 -0.04 1.21 1.08 1jdkA13 ILE 2 HG23 0.09 0.00 0.06 -0.04 0.93 1.03 1jdkA13 ILE 2 HD13 0.03 -0.00 -0.01 -0.04 0.88 0.86 1jdkA13 TRP 3 H 0.19 0.20 -0.03 -0.55 7.97 7.78 1jdkA13 TRP 3 HA 0.00 0.13 0.51 -0.75 4.62 4.51 1jdkA13 TRP 3 HB2 0.00 0.06 -0.34 -0.04 3.23 2.91 1jdkA13 TRP 3 HB3 0.00 -0.08 -0.05 -0.04 3.23 3.06 1jdkA13 TRP 3 HD1 0.00 -0.03 -0.10 -0.04 7.22 7.05 1jdkA13 TRP 3 HE1 0.00 -0.00 -0.05 -0.04 10.20 10.11 1jdkA13 TRP 3 HE3 0.00 0.08 0.11 -0.04 7.59 7.74 1jdkA13 TRP 3 HZ2 0.00 -0.05 0.01 -0.04 7.44 7.36 1jdkA13 TRP 3 HZ3 0.00 -0.00 0.06 -0.04 7.13 7.14 1jdkA13 TRP 3 HH2 0.00 -0.04 0.03 -0.04 7.19 7.14 1jdkA13 GLY 4 H -0.24 0.20 -0.00 -0.55 8.43 7.84 1jdkA13 GLY 4 HA2 -0.02 0.11 0.59 -0.51 4.01 4.18 1jdkA13 GLY 4 HA3 -0.11 0.04 0.33 -0.51 4.01 3.77 1jdkA13 GLU 5 H 0.04 0.35 0.01 -0.55 8.60 8.45 1jdkA13 GLU 5 HA -0.06 0.12 0.63 -0.75 4.29 4.23 1jdkA13 GLU 5 HB2 -0.25 0.04 -0.32 -0.04 2.09 1.53 1jdkA13 GLU 5 HB3 0.30 -0.02 -0.00 -0.04 1.99 2.22 1jdkA13 GLU 5 HG2 0.01 0.06 -0.02 -0.04 2.34 2.35 1jdkA13 GLU 5 HG3 0.24 0.02 -0.07 -0.04 2.34 2.49 1jdkA13 SER 6 H 0.00 0.20 -0.04 -0.55 8.46 8.08 1jdkA13 SER 6 HA 0.04 0.17 0.72 -0.75 4.49 4.67 1jdkA13 SER 6 HB2 0.01 0.08 0.03 -0.04 3.95 4.03 1jdkA13 SER 6 HB3 0.02 -0.00 -0.05 -0.04 3.93 3.85 1jdkA13 GLY 7 H 0.05 0.12 -0.24 -0.55 8.43 7.81 1jdkA13 GLY 7 HA2 0.02 0.15 0.51 -0.51 4.01 4.19 1jdkA13 GLY 7 HA3 0.03 -0.05 0.26 -0.51 4.01 3.75 1jdkA13 LYS 8 H 0.03 0.01 0.02 -0.55 8.42 7.92 1jdkA13 LYS 8 HA 0.01 0.24 0.74 -0.75 4.32 4.56 1jdkA13 LYS 8 HB2 0.02 -0.10 0.15 -0.04 1.87 1.90 1jdkA13 LYS 8 HB3 0.01 0.05 0.03 -0.04 1.79 1.84 1jdkA13 LYS 8 HG2 0.01 0.08 -0.03 -0.04 1.46 1.48 1jdkA13 LYS 8 HG3 0.02 -0.05 -0.09 -0.04 1.46 1.29 1jdkA13 LYS 8 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1jdkA13 LYS 8 HD3 0.01 -0.02 0.01 -0.04 1.68 1.65 1jdkA13 LYS 8 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 1jdkA13 LYS 8 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 1jdkA13 LEU 9 H 0.02 -0.02 0.06 -0.55 8.37 7.88 1jdkA13 LEU 9 HA 0.02 0.22 0.66 -0.75 4.35 4.50 1jdkA13 LEU 9 HB2 0.01 0.09 -0.14 -0.04 1.64 1.56 1jdkA13 LEU 9 HB3 0.01 -0.08 0.09 -0.04 1.64 1.62 1jdkA13 LEU 9 HG 0.01 -0.00 -0.13 -0.04 1.64 1.48 1jdkA13 LEU 9 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1jdkA13 LEU 9 HD23 0.01 0.00 -0.01 -0.04 0.89 0.84 1jdkA13 ILE 10 H 0.02 0.10 0.12 -0.55 8.25 7.94 1jdkA13 ILE 10 HA 0.02 0.27 0.73 -0.75 4.18 4.45 1jdkA13 ILE 10 HB 0.01 -0.01 0.11 -0.04 1.89 1.95 1jdkA13 ILE 10 HG12 0.01 -0.05 -0.15 -0.04 1.49 1.27 1jdkA13 ILE 10 HG13 0.00 0.02 -0.01 -0.04 1.21 1.18 1jdkA13 ILE 10 HG23 -0.00 0.02 -0.03 -0.04 0.93 0.87 1jdkA13 ILE 10 HD13 0.01 0.04 -0.01 -0.04 0.88 0.88 1jdkA13 THR 12 H 0.02 0.13 0.06 -0.55 8.28 7.95 1jdkA13 THR 12 HA 0.23 -0.07 0.24 -0.75 4.39 4.05 1jdkA13 THR 12 HB 0.03 -0.02 0.13 -0.04 4.32 4.41 1jdkA13 THR 12 HG23 0.10 0.00 -0.04 -0.04 1.22 1.24 1jdkA13 THR 13 H -0.77 0.19 -0.03 -0.55 8.28 7.11 1jdkA13 THR 13 HA -0.34 0.11 0.70 -0.75 4.39 4.10 1jdkA13 THR 13 HB -0.55 0.00 0.13 -0.04 4.32 3.86 1jdkA13 THR 13 HG23 -0.30 0.01 -0.02 -0.04 1.22 0.87 1jdkA13 ALA 14 H -0.31 0.16 -0.11 -0.55 8.40 7.60 1jdkA13 ALA 14 HA -0.30 0.19 0.30 -0.75 4.34 3.78 1jdkA13 ALA 14 HB3 0.01 0.01 -0.06 -0.04 1.41 1.34