============================================================================= 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 -1.236 8.698 2.778 -99.200 -91.000 TRP6 2 1.020 -2.645 6.938 3.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jdkA8 ILE 2 H 0.10 0.13 -0.04 -0.55 8.25 7.89 1jdkA8 ILE 2 HA 0.07 -0.08 0.17 -0.75 4.18 3.59 1jdkA8 ILE 2 HB 0.04 -0.01 0.03 -0.04 1.89 1.91 1jdkA8 ILE 2 HG12 0.01 0.00 -0.05 -0.04 1.49 1.42 1jdkA8 ILE 2 HG13 0.01 -0.03 -0.15 -0.04 1.21 1.00 1jdkA8 ILE 2 HG23 0.05 -0.01 -0.00 -0.04 0.93 0.92 1jdkA8 ILE 2 HD13 0.02 -0.00 -0.02 -0.04 0.88 0.83 1jdkA8 TRP 3 H 0.17 0.19 0.01 -0.55 7.97 7.79 1jdkA8 TRP 3 HA 0.00 0.29 0.72 -0.75 4.62 4.87 1jdkA8 TRP 3 HB2 0.00 0.02 -0.12 -0.04 3.23 3.09 1jdkA8 TRP 3 HB3 0.00 -0.03 0.11 -0.04 3.23 3.27 1jdkA8 TRP 3 HD1 0.00 0.09 0.09 -0.04 7.22 7.36 1jdkA8 TRP 3 HE1 0.00 -0.02 -0.04 -0.04 10.20 10.09 1jdkA8 TRP 3 HE3 0.00 0.00 -0.07 -0.04 7.59 7.48 1jdkA8 TRP 3 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.41 1jdkA8 TRP 3 HZ3 0.00 0.00 -0.04 -0.04 7.13 7.05 1jdkA8 TRP 3 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 1jdkA8 GLY 4 H -0.41 0.16 0.00 -0.55 8.43 7.64 1jdkA8 GLY 4 HA2 -0.38 0.07 0.39 -0.51 4.01 3.59 1jdkA8 GLY 4 HA3 -0.14 0.08 0.44 -0.51 4.01 3.88 1jdkA8 GLU 5 H -0.70 0.21 0.08 -0.55 8.60 7.65 1jdkA8 GLU 5 HA -0.19 0.13 0.58 -0.75 4.29 4.05 1jdkA8 GLU 5 HB2 -0.22 0.02 -0.24 -0.04 2.09 1.61 1jdkA8 GLU 5 HB3 -0.24 -0.11 0.03 -0.04 1.99 1.62 1jdkA8 GLU 5 HG2 -0.11 0.07 0.06 -0.04 2.34 2.33 1jdkA8 GLU 5 HG3 -0.10 -0.00 -0.07 -0.04 2.34 2.12 1jdkA8 SER 6 H -0.13 0.26 0.14 -0.55 8.46 8.18 1jdkA8 SER 6 HA -0.10 0.14 0.48 -0.75 4.49 4.25 1jdkA8 SER 6 HB2 -0.05 0.00 0.06 -0.04 3.95 3.93 1jdkA8 SER 6 HB3 -0.13 0.06 -0.10 -0.04 3.93 3.72 1jdkA8 GLY 7 H -0.03 0.21 -0.09 -0.55 8.43 7.97 1jdkA8 GLY 7 HA2 -0.03 0.10 0.36 -0.51 4.01 3.93 1jdkA8 GLY 7 HA3 -0.03 0.02 0.40 -0.51 4.01 3.89 1jdkA8 LYS 8 H -0.02 0.08 0.03 -0.55 8.42 7.95 1jdkA8 LYS 8 HA -0.01 0.22 0.72 -0.75 4.32 4.50 1jdkA8 LYS 8 HB2 -0.01 -0.10 0.16 -0.04 1.87 1.88 1jdkA8 LYS 8 HB3 -0.00 0.06 0.04 -0.04 1.79 1.84 1jdkA8 LYS 8 HG2 -0.01 -0.04 -0.03 -0.04 1.46 1.34 1jdkA8 LYS 8 HG3 -0.01 0.03 0.02 -0.04 1.46 1.45 1jdkA8 LYS 8 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 1jdkA8 LYS 8 HD3 -0.01 0.06 -0.06 -0.04 1.68 1.64 1jdkA8 LYS 8 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1jdkA8 LYS 8 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1jdkA8 LEU 9 H -0.01 -0.01 0.05 -0.55 8.37 7.85 1jdkA8 LEU 9 HA 0.01 0.21 0.65 -0.75 4.35 4.46 1jdkA8 LEU 9 HB2 0.00 0.10 -0.16 -0.04 1.64 1.54 1jdkA8 LEU 9 HB3 0.00 -0.07 0.07 -0.04 1.64 1.60 1jdkA8 LEU 9 HG 0.01 0.00 -0.15 -0.04 1.64 1.46 1jdkA8 LEU 9 HD13 0.01 0.01 0.04 -0.04 0.93 0.96 1jdkA8 LEU 9 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1jdkA8 ILE 10 H -0.00 0.07 0.10 -0.55 8.25 7.87 1jdkA8 ILE 10 HA 0.01 0.28 0.69 -0.75 4.18 4.40 1jdkA8 ILE 10 HB 0.01 0.02 -0.00 -0.04 1.89 1.87 1jdkA8 ILE 10 HG12 0.01 0.01 0.00 -0.04 1.49 1.47 1jdkA8 ILE 10 HG13 0.00 0.00 -0.03 -0.04 1.21 1.15 1jdkA8 ILE 10 HG23 -0.00 0.01 0.06 -0.04 0.93 0.96 1jdkA8 ILE 10 HD13 0.02 0.02 -0.01 -0.04 0.88 0.87 1jdkA8 THR 12 H -0.05 0.15 0.04 -0.55 8.28 7.87 1jdkA8 THR 12 HA -0.24 0.05 0.28 -0.75 4.39 3.73 1jdkA8 THR 12 HB 0.01 0.02 0.10 -0.04 4.32 4.41 1jdkA8 THR 12 HG23 0.06 -0.02 -0.05 -0.04 1.22 1.18 1jdkA8 THR 13 H -0.38 0.11 0.08 -0.55 8.28 7.54 1jdkA8 THR 13 HA -0.05 0.14 0.74 -0.75 4.39 4.47 1jdkA8 THR 13 HB -0.20 -0.24 0.04 -0.04 4.32 3.88 1jdkA8 THR 13 HG23 -0.03 0.05 -0.14 -0.04 1.22 1.06 1jdkA8 ALA 14 H 0.04 0.17 0.05 -0.55 8.40 8.11 1jdkA8 ALA 14 HA 0.24 0.13 0.37 -0.75 4.34 4.33 1jdkA8 ALA 14 HB3 0.08 0.01 0.05 -0.04 1.41 1.51