============================================================================= 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 0.584 0.946 -8.239 -99.200 -91.000 TRP6 2 1.020 2.542 0.278 -7.117 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jdkA5 ILE 2 H -1.48 0.16 -0.01 -0.55 8.25 6.37 1jdkA5 ILE 2 HA -0.41 -0.08 0.25 -0.75 4.18 3.19 1jdkA5 ILE 2 HB -0.27 -0.02 0.06 -0.04 1.89 1.62 1jdkA5 ILE 2 HG12 -0.11 0.00 -0.02 -0.04 1.49 1.32 1jdkA5 ILE 2 HG13 -0.13 0.02 -0.11 -0.04 1.21 0.95 1jdkA5 ILE 2 HG23 -0.20 -0.00 0.06 -0.04 0.93 0.75 1jdkA5 ILE 2 HD13 -0.12 -0.00 0.00 -0.04 0.88 0.72 1jdkA5 TRP 3 H -0.16 0.22 0.22 -0.55 7.97 7.70 1jdkA5 TRP 3 HA 0.00 0.10 0.67 -0.75 4.62 4.64 1jdkA5 TRP 3 HB2 0.00 0.26 -0.00 -0.04 3.23 3.44 1jdkA5 TRP 3 HB3 0.00 -0.11 0.03 -0.04 3.23 3.12 1jdkA5 TRP 3 HD1 0.00 0.07 -0.00 -0.04 7.22 7.25 1jdkA5 TRP 3 HE1 0.00 0.04 -0.04 -0.04 10.20 10.17 1jdkA5 TRP 3 HE3 0.00 0.35 -0.03 -0.04 7.59 7.87 1jdkA5 TRP 3 HZ2 0.00 0.08 0.00 -0.04 7.44 7.48 1jdkA5 TRP 3 HZ3 0.00 -0.02 -0.04 -0.04 7.13 7.03 1jdkA5 TRP 3 HH2 0.00 0.01 0.05 -0.04 7.19 7.21 1jdkA5 GLY 4 H 0.20 0.08 0.07 -0.55 8.43 8.23 1jdkA5 GLY 4 HA2 0.08 0.12 0.59 -0.51 4.01 4.28 1jdkA5 GLY 4 HA3 0.08 0.01 0.34 -0.51 4.01 3.93 1jdkA5 GLU 5 H 0.08 0.11 -0.03 -0.55 8.60 8.21 1jdkA5 GLU 5 HA 0.06 0.11 0.46 -0.75 4.29 4.17 1jdkA5 GLU 5 HB2 0.03 0.00 -0.14 -0.04 2.09 1.95 1jdkA5 GLU 5 HB3 0.02 -0.00 0.12 -0.04 1.99 2.09 1jdkA5 GLU 5 HG2 0.03 0.04 0.10 -0.04 2.34 2.47 1jdkA5 GLU 5 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 1jdkA5 SER 6 H -0.02 0.17 -0.17 -0.55 8.46 7.90 1jdkA5 SER 6 HA -0.06 0.21 0.63 -0.75 4.49 4.51 1jdkA5 SER 6 HB2 -0.13 0.07 0.07 -0.04 3.95 3.92 1jdkA5 SER 6 HB3 -0.03 0.05 -0.12 -0.04 3.93 3.79 1jdkA5 GLY 7 H -0.37 0.10 -0.08 -0.55 8.43 7.54 1jdkA5 GLY 7 HA2 -0.23 0.01 0.22 -0.51 4.01 3.49 1jdkA5 GLY 7 HA3 -0.17 0.14 0.38 -0.51 4.01 3.86 1jdkA5 LYS 8 H -0.55 0.08 -0.14 -0.55 8.42 7.25 1jdkA5 LYS 8 HA -0.25 0.23 0.73 -0.75 4.32 4.28 1jdkA5 LYS 8 HB2 -0.64 0.04 -0.09 -0.04 1.87 1.13 1jdkA5 LYS 8 HB3 -1.38 -0.11 0.10 -0.04 1.79 0.37 1jdkA5 LYS 8 HG2 0.07 -0.00 0.00 -0.04 1.46 1.49 1jdkA5 LYS 8 HG3 -0.03 -0.00 -0.06 -0.04 1.46 1.33 1jdkA5 LYS 8 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1jdkA5 LYS 8 HD3 -0.08 0.04 0.03 -0.04 1.68 1.63 1jdkA5 LYS 8 HE2 -0.14 0.04 0.02 -0.04 2.99 2.87 1jdkA5 LYS 8 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1jdkA5 LEU 9 H -0.49 0.05 0.07 -0.55 8.37 7.47 1jdkA5 LEU 9 HA -0.02 0.24 0.78 -0.75 4.35 4.59 1jdkA5 LEU 9 HB2 0.14 0.04 0.04 -0.04 1.64 1.82 1jdkA5 LEU 9 HB3 0.31 -0.11 0.15 -0.04 1.64 1.95 1jdkA5 LEU 9 HG 0.10 0.02 -0.12 -0.04 1.64 1.59 1jdkA5 LEU 9 HD13 0.04 0.02 0.01 -0.04 0.93 0.97 1jdkA5 LEU 9 HD23 0.13 -0.00 -0.00 -0.04 0.89 0.97 1jdkA5 ILE 10 H 0.16 0.07 0.01 -0.55 8.25 7.93 1jdkA5 ILE 10 HA 0.01 0.32 0.62 -0.75 4.18 4.38 1jdkA5 ILE 10 HB 0.11 0.02 -0.15 -0.04 1.89 1.84 1jdkA5 ILE 10 HG12 0.06 -0.05 -0.01 -0.04 1.49 1.44 1jdkA5 ILE 10 HG13 0.04 0.08 0.02 -0.04 1.21 1.30 1jdkA5 ILE 10 HG23 0.22 -0.01 -0.42 -0.04 0.93 0.68 1jdkA5 ILE 10 HD13 0.05 0.02 -0.04 -0.04 0.88 0.88 1jdkA5 THR 12 H 0.09 0.08 -0.01 -0.55 8.28 7.88 1jdkA5 THR 12 HA 0.13 0.17 0.31 -0.75 4.39 4.24 1jdkA5 THR 12 HB 0.07 0.06 0.10 -0.04 4.32 4.51 1jdkA5 THR 12 HG23 0.05 0.00 0.11 -0.04 1.22 1.34 1jdkA5 THR 13 H 0.13 0.16 -0.02 -0.55 8.28 8.01 1jdkA5 THR 13 HA 0.11 0.00 0.77 -0.75 4.39 4.52 1jdkA5 THR 13 HB 0.02 0.01 0.06 -0.04 4.32 4.37 1jdkA5 THR 13 HG23 -0.12 -0.01 -0.04 -0.04 1.22 1.01 1jdkA5 ALA 14 H -0.19 0.13 0.03 -0.55 8.40 7.82 1jdkA5 ALA 14 HA 0.08 0.18 0.43 -0.75 4.34 4.27 1jdkA5 ALA 14 HB3 0.14 -0.00 0.05 -0.04 1.41 1.56