============================================================================= 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 -0.096 8.730 3.527 -99.200 -91.000 TRP6 2 1.020 2.173 8.705 2.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jdkA9 ILE 2 H 0.12 0.16 -0.04 -0.55 8.25 7.94 1jdkA9 ILE 2 HA 0.09 -0.08 0.18 -0.75 4.18 3.62 1jdkA9 ILE 2 HB 0.06 -0.00 0.05 -0.04 1.89 1.95 1jdkA9 ILE 2 HG12 0.03 -0.01 -0.03 -0.04 1.49 1.44 1jdkA9 ILE 2 HG13 0.03 -0.03 -0.12 -0.04 1.21 1.06 1jdkA9 ILE 2 HG23 0.08 -0.01 0.04 -0.04 0.93 1.00 1jdkA9 ILE 2 HD13 0.03 0.00 -0.01 -0.04 0.88 0.86 1jdkA9 TRP 3 H 0.18 0.20 -0.01 -0.55 7.97 7.79 1jdkA9 TRP 3 HA 0.00 0.14 0.63 -0.75 4.62 4.64 1jdkA9 TRP 3 HB2 0.00 0.03 -0.16 -0.04 3.23 3.07 1jdkA9 TRP 3 HB3 0.00 -0.02 0.11 -0.04 3.23 3.27 1jdkA9 TRP 3 HD1 0.00 -0.03 -0.06 -0.04 7.22 7.09 1jdkA9 TRP 3 HE1 0.00 -0.00 -0.03 -0.04 10.20 10.13 1jdkA9 TRP 3 HE3 0.00 0.13 0.06 -0.04 7.59 7.73 1jdkA9 TRP 3 HZ2 0.00 0.12 -0.04 -0.04 7.44 7.48 1jdkA9 TRP 3 HZ3 0.00 -0.00 -0.02 -0.04 7.13 7.06 1jdkA9 TRP 3 HH2 0.00 -0.00 -0.04 -0.04 7.19 7.10 1jdkA9 GLY 4 H -0.29 0.32 0.11 -0.55 8.43 8.02 1jdkA9 GLY 4 HA2 -0.16 0.02 0.32 -0.51 4.01 3.68 1jdkA9 GLY 4 HA3 -0.04 0.11 0.61 -0.51 4.01 4.18 1jdkA9 GLU 5 H -0.30 0.25 -0.08 -0.55 8.60 7.92 1jdkA9 GLU 5 HA -0.10 0.16 0.57 -0.75 4.29 4.17 1jdkA9 GLU 5 HB2 -0.11 0.09 -0.18 -0.04 2.09 1.86 1jdkA9 GLU 5 HB3 -0.15 -0.37 0.13 -0.04 1.99 1.57 1jdkA9 GLU 5 HG2 -0.06 0.10 0.08 -0.04 2.34 2.42 1jdkA9 GLU 5 HG3 -0.06 -0.00 0.01 -0.04 2.34 2.24 1jdkA9 SER 6 H -0.09 0.26 0.08 -0.55 8.46 8.17 1jdkA9 SER 6 HA -0.10 0.07 0.68 -0.75 4.49 4.39 1jdkA9 SER 6 HB2 -0.07 0.06 0.05 -0.04 3.95 3.95 1jdkA9 SER 6 HB3 -0.12 -0.02 -0.12 -0.04 3.93 3.63 1jdkA9 GLY 7 H -0.05 0.23 -0.17 -0.55 8.43 7.90 1jdkA9 GLY 7 HA2 -0.03 0.11 0.33 -0.51 4.01 3.92 1jdkA9 GLY 7 HA3 -0.03 0.02 0.37 -0.51 4.01 3.85 1jdkA9 LYS 8 H -0.03 0.08 0.01 -0.55 8.42 7.93 1jdkA9 LYS 8 HA -0.02 0.19 0.65 -0.75 4.32 4.39 1jdkA9 LYS 8 HB2 -0.02 -0.08 0.14 -0.04 1.87 1.87 1jdkA9 LYS 8 HB3 -0.01 0.06 0.03 -0.04 1.79 1.83 1jdkA9 LYS 8 HG2 -0.01 0.06 -0.01 -0.04 1.46 1.46 1jdkA9 LYS 8 HG3 -0.02 -0.04 -0.02 -0.04 1.46 1.35 1jdkA9 LYS 8 HD2 -0.01 0.02 0.01 -0.04 1.69 1.66 1jdkA9 LYS 8 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 1jdkA9 LYS 8 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.93 1jdkA9 LYS 8 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.92 1jdkA9 LEU 9 H -0.02 0.00 0.00 -0.55 8.37 7.80 1jdkA9 LEU 9 HA -0.02 0.25 0.78 -0.75 4.35 4.61 1jdkA9 LEU 9 HB2 -0.01 0.06 -0.05 -0.04 1.64 1.60 1jdkA9 LEU 9 HB3 -0.01 -0.06 0.15 -0.04 1.64 1.68 1jdkA9 LEU 9 HG -0.01 -0.00 -0.07 -0.04 1.64 1.52 1jdkA9 LEU 9 HD13 -0.00 0.02 0.02 -0.04 0.93 0.92 1jdkA9 LEU 9 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 1jdkA9 ILE 10 H -0.03 0.22 0.08 -0.55 8.25 7.97 1jdkA9 ILE 10 HA -0.08 0.19 0.66 -0.75 4.18 4.19 1jdkA9 ILE 10 HB -0.07 -0.02 -0.01 -0.04 1.89 1.75 1jdkA9 ILE 10 HG12 -0.01 0.05 -0.01 -0.04 1.49 1.47 1jdkA9 ILE 10 HG13 -0.02 -0.05 0.07 -0.04 1.21 1.17 1jdkA9 ILE 10 HG23 -0.02 0.04 -0.15 -0.04 0.93 0.76 1jdkA9 ILE 10 HD13 -0.03 0.02 -0.05 -0.04 0.88 0.79 1jdkA9 THR 12 H -0.13 0.23 -0.01 -0.55 8.28 7.82 1jdkA9 THR 12 HA -0.07 0.01 0.31 -0.75 4.39 3.89 1jdkA9 THR 12 HB -0.09 -0.08 0.09 -0.04 4.32 4.20 1jdkA9 THR 12 HG23 -0.04 0.01 -0.07 -0.04 1.22 1.08 1jdkA9 THR 13 H -0.21 0.15 0.05 -0.55 8.28 7.73 1jdkA9 THR 13 HA -0.33 0.21 0.80 -0.75 4.39 4.31 1jdkA9 THR 13 HB -0.06 0.07 -0.11 -0.04 4.32 4.17 1jdkA9 THR 13 HG23 -0.10 -0.09 -0.09 -0.04 1.22 0.91 1jdkA9 ALA 14 H -0.53 0.20 -0.14 -0.55 8.40 7.38 1jdkA9 ALA 14 HA -1.52 0.14 0.32 -0.75 4.34 2.52 1jdkA9 ALA 14 HB3 -0.35 -0.03 -0.11 -0.04 1.41 0.88