============================================================================= 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 3.644 9.227 -7.428 -99.200 -91.000 TRP6 2 1.020 3.260 8.708 -9.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jdkA16 ILE 2 H -0.55 0.06 -0.03 -0.55 8.25 7.19 1jdkA16 ILE 2 HA 0.09 -0.04 0.18 -0.75 4.18 3.66 1jdkA16 ILE 2 HB -0.04 0.02 0.04 -0.04 1.89 1.87 1jdkA16 ILE 2 HG12 -0.01 0.07 -0.01 -0.04 1.49 1.51 1jdkA16 ILE 2 HG13 0.02 -0.04 -0.14 -0.04 1.21 1.01 1jdkA16 ILE 2 HG23 -0.10 -0.02 -0.01 -0.04 0.93 0.76 1jdkA16 ILE 2 HD13 0.05 0.00 -0.00 -0.04 0.88 0.89 1jdkA16 TRP 3 H 0.47 0.19 0.03 -0.55 7.97 8.11 1jdkA16 TRP 3 HA 0.00 0.13 0.83 -0.75 4.62 4.83 1jdkA16 TRP 3 HB2 0.00 0.01 0.19 -0.04 3.23 3.39 1jdkA16 TRP 3 HB3 0.00 0.05 0.11 -0.04 3.23 3.36 1jdkA16 TRP 3 HD1 0.00 0.01 -0.01 -0.04 7.22 7.18 1jdkA16 TRP 3 HE1 0.00 0.06 -0.12 -0.04 10.20 10.10 1jdkA16 TRP 3 HE3 0.00 -0.04 0.02 -0.04 7.59 7.52 1jdkA16 TRP 3 HZ2 0.00 0.05 -0.06 -0.04 7.44 7.38 1jdkA16 TRP 3 HZ3 0.00 0.02 -0.02 -0.04 7.13 7.09 1jdkA16 TRP 3 HH2 0.00 0.02 -0.03 -0.04 7.19 7.14 1jdkA16 GLY 4 H -0.01 0.34 -0.04 -0.55 8.43 8.16 1jdkA16 GLY 4 HA2 0.06 0.06 0.47 -0.51 4.01 4.09 1jdkA16 GLY 4 HA3 0.04 0.03 0.30 -0.51 4.01 3.87 1jdkA16 GLU 5 H -0.02 0.19 0.04 -0.55 8.60 8.27 1jdkA16 GLU 5 HA -0.03 0.04 0.51 -0.75 4.29 4.06 1jdkA16 GLU 5 HB2 -0.00 -0.03 -0.18 -0.04 2.09 1.84 1jdkA16 GLU 5 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.97 1jdkA16 GLU 5 HG2 -0.01 0.08 0.14 -0.04 2.34 2.51 1jdkA16 GLU 5 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 1jdkA16 SER 6 H -0.05 0.10 -0.06 -0.55 8.46 7.90 1jdkA16 SER 6 HA -0.05 0.21 0.71 -0.75 4.49 4.61 1jdkA16 SER 6 HB2 -0.09 0.01 0.11 -0.04 3.95 3.94 1jdkA16 SER 6 HB3 -0.12 0.07 -0.05 -0.04 3.93 3.80 1jdkA16 GLY 7 H -0.06 0.08 -0.01 -0.55 8.43 7.90 1jdkA16 GLY 7 HA2 -0.03 0.04 0.21 -0.51 4.01 3.72 1jdkA16 GLY 7 HA3 -0.03 0.15 0.52 -0.51 4.01 4.14 1jdkA16 LYS 8 H -0.04 0.07 -0.08 -0.55 8.42 7.81 1jdkA16 LYS 8 HA -0.03 0.20 0.65 -0.75 4.32 4.38 1jdkA16 LYS 8 HB2 -0.05 -0.11 0.09 -0.04 1.87 1.76 1jdkA16 LYS 8 HB3 -0.03 0.05 0.04 -0.04 1.79 1.81 1jdkA16 LYS 8 HG2 -0.03 0.10 0.06 -0.04 1.46 1.55 1jdkA16 LYS 8 HG3 -0.04 -0.04 -0.34 -0.04 1.46 1.00 1jdkA16 LYS 8 HD2 -0.05 -0.04 -0.02 -0.04 1.69 1.54 1jdkA16 LYS 8 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.61 1jdkA16 LYS 8 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.95 1jdkA16 LYS 8 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.87 1jdkA16 LEU 9 H -0.04 0.09 0.05 -0.55 8.37 7.92 1jdkA16 LEU 9 HA -0.02 0.23 0.77 -0.75 4.35 4.58 1jdkA16 LEU 9 HB2 -0.02 0.08 -0.04 -0.04 1.64 1.61 1jdkA16 LEU 9 HB3 -0.03 -0.07 0.15 -0.04 1.64 1.66 1jdkA16 LEU 9 HG -0.02 -0.01 -0.07 -0.04 1.64 1.50 1jdkA16 LEU 9 HD13 -0.01 0.02 0.03 -0.04 0.93 0.92 1jdkA16 LEU 9 HD23 -0.01 0.01 0.01 -0.04 0.89 0.85 1jdkA16 ILE 10 H -0.04 0.14 0.08 -0.55 8.25 7.88 1jdkA16 ILE 10 HA -0.03 0.22 0.47 -0.75 4.18 4.09 1jdkA16 ILE 10 HB -0.03 0.03 0.04 -0.04 1.89 1.89 1jdkA16 ILE 10 HG12 -0.04 -0.18 -0.20 -0.04 1.49 1.03 1jdkA16 ILE 10 HG13 -0.02 0.02 0.03 -0.04 1.21 1.20 1jdkA16 ILE 10 HG23 -0.09 0.02 -0.09 -0.04 0.93 0.72 1jdkA16 ILE 10 HD13 -0.00 0.06 0.02 -0.04 0.88 0.92 1jdkA16 THR 12 H -0.03 0.11 0.03 -0.55 8.28 7.84 1jdkA16 THR 12 HA -0.02 0.13 0.13 -0.75 4.39 3.87 1jdkA16 THR 12 HB 0.00 0.04 0.11 -0.04 4.32 4.44 1jdkA16 THR 12 HG23 0.02 -0.01 0.04 -0.04 1.22 1.23 1jdkA16 THR 13 H -0.02 0.09 -0.11 -0.55 8.28 7.70 1jdkA16 THR 13 HA 0.06 0.11 0.56 -0.75 4.39 4.37 1jdkA16 THR 13 HB 0.05 -0.01 0.14 -0.04 4.32 4.46 1jdkA16 THR 13 HG23 0.28 0.02 -0.01 -0.04 1.22 1.47 1jdkA16 ALA 14 H -0.56 0.39 -0.13 -0.55 8.40 7.55 1jdkA16 ALA 14 HA -0.36 0.17 0.53 -0.75 4.34 3.93 1jdkA16 ALA 14 HB3 -0.31 0.09 -0.02 -0.04 1.41 1.13