============================================================================= 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 -3.873 10.072 -5.468 -99.200 -91.000 TRP6 2 1.020 -5.523 10.871 -6.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jdkA14 ILE 2 H 0.12 0.16 -0.04 -0.55 8.25 7.93 1jdkA14 ILE 2 HA 0.09 -0.09 0.19 -0.75 4.18 3.62 1jdkA14 ILE 2 HB 0.05 -0.00 0.05 -0.04 1.89 1.95 1jdkA14 ILE 2 HG12 0.03 -0.01 -0.04 -0.04 1.49 1.43 1jdkA14 ILE 2 HG13 0.03 0.00 -0.01 -0.04 1.21 1.19 1jdkA14 ILE 2 HG23 0.07 -0.00 0.06 -0.04 0.93 1.02 1jdkA14 ILE 2 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 1jdkA14 TRP 3 H 0.18 0.20 0.01 -0.55 7.97 7.81 1jdkA14 TRP 3 HA 0.00 0.10 0.61 -0.75 4.62 4.58 1jdkA14 TRP 3 HB2 0.00 0.07 -0.16 -0.04 3.23 3.09 1jdkA14 TRP 3 HB3 0.00 0.01 0.09 -0.04 3.23 3.28 1jdkA14 TRP 3 HD1 0.00 -0.07 -0.11 -0.04 7.22 6.99 1jdkA14 TRP 3 HE1 0.00 -0.01 -0.08 -0.04 10.20 10.07 1jdkA14 TRP 3 HE3 0.00 0.11 0.08 -0.04 7.59 7.74 1jdkA14 TRP 3 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 1jdkA14 TRP 3 HZ3 0.00 0.00 0.02 -0.04 7.13 7.11 1jdkA14 TRP 3 HH2 0.00 -0.00 -0.00 -0.04 7.19 7.14 1jdkA14 GLY 4 H -0.35 0.18 0.04 -0.55 8.43 7.75 1jdkA14 GLY 4 HA2 -0.06 0.10 0.58 -0.51 4.01 4.12 1jdkA14 GLY 4 HA3 -0.16 0.03 0.31 -0.51 4.01 3.69 1jdkA14 GLU 5 H -0.00 0.27 0.14 -0.55 8.60 8.47 1jdkA14 GLU 5 HA -0.06 0.12 0.79 -0.75 4.29 4.38 1jdkA14 GLU 5 HB2 0.27 -0.02 -0.12 -0.04 2.09 2.18 1jdkA14 GLU 5 HB3 0.16 -0.04 0.12 -0.04 1.99 2.18 1jdkA14 GLU 5 HG2 0.16 0.02 -0.01 -0.04 2.34 2.47 1jdkA14 GLU 5 HG3 0.26 -0.02 -0.06 -0.04 2.34 2.47 1jdkA14 SER 6 H -0.02 0.13 -0.03 -0.55 8.46 8.00 1jdkA14 SER 6 HA 0.01 0.23 0.59 -0.75 4.49 4.57 1jdkA14 SER 6 HB2 -0.00 0.06 0.07 -0.04 3.95 4.03 1jdkA14 SER 6 HB3 -0.01 0.07 -0.15 -0.04 3.93 3.80 1jdkA14 GLY 7 H -0.01 0.14 0.03 -0.55 8.43 8.05 1jdkA14 GLY 7 HA2 -0.01 0.02 0.37 -0.51 4.01 3.88 1jdkA14 GLY 7 HA3 -0.00 0.09 0.50 -0.51 4.01 4.09 1jdkA14 LYS 8 H 0.01 0.46 0.06 -0.55 8.42 8.39 1jdkA14 LYS 8 HA 0.01 0.10 0.60 -0.75 4.32 4.27 1jdkA14 LYS 8 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 1jdkA14 LYS 8 HB3 0.01 0.08 0.04 -0.04 1.79 1.88 1jdkA14 LYS 8 HG2 0.01 -0.12 0.02 -0.04 1.46 1.33 1jdkA14 LYS 8 HG3 0.01 0.01 0.08 -0.04 1.46 1.51 1jdkA14 LYS 8 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 1jdkA14 LYS 8 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 1jdkA14 LYS 8 HE2 0.02 0.05 0.00 -0.04 2.99 3.02 1jdkA14 LYS 8 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1jdkA14 LEU 9 H 0.01 0.14 0.11 -0.55 8.37 8.09 1jdkA14 LEU 9 HA 0.01 0.09 0.31 -0.75 4.35 4.00 1jdkA14 LEU 9 HB2 0.01 0.03 0.10 -0.04 1.64 1.73 1jdkA14 LEU 9 HB3 0.00 0.01 0.11 -0.04 1.64 1.73 1jdkA14 LEU 9 HG 0.01 -0.06 0.07 -0.04 1.64 1.61 1jdkA14 LEU 9 HD13 0.01 0.02 -0.15 -0.04 0.93 0.76 1jdkA14 LEU 9 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1jdkA14 ILE 10 H 0.01 0.06 -0.53 -0.55 8.25 7.24 1jdkA14 ILE 10 HA 0.01 0.22 0.53 -0.75 4.18 4.19 1jdkA14 ILE 10 HB 0.01 0.05 -0.16 -0.04 1.89 1.75 1jdkA14 ILE 10 HG12 0.01 0.05 0.04 -0.04 1.49 1.55 1jdkA14 ILE 10 HG13 0.01 -0.01 -0.01 -0.04 1.21 1.16 1jdkA14 ILE 10 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.87 1jdkA14 ILE 10 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.77 1jdkA14 THR 12 H 0.04 0.15 0.06 -0.55 8.28 7.99 1jdkA14 THR 12 HA 0.09 -0.03 0.27 -0.75 4.39 3.96 1jdkA14 THR 12 HB 0.04 0.01 0.09 -0.04 4.32 4.42 1jdkA14 THR 12 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 1jdkA14 THR 13 H 0.14 0.17 0.06 -0.55 8.28 8.10 1jdkA14 THR 13 HA 0.00 0.12 0.70 -0.75 4.39 4.46 1jdkA14 THR 13 HB 0.05 0.00 0.16 -0.04 4.32 4.49 1jdkA14 THR 13 HG23 -0.38 0.00 -0.05 -0.04 1.22 0.75 1jdkA14 ALA 14 H -0.02 0.32 0.05 -0.55 8.40 8.20 1jdkA14 ALA 14 HA -0.03 0.18 0.49 -0.75 4.34 4.22 1jdkA14 ALA 14 HB3 0.00 0.03 -0.10 -0.04 1.41 1.30