============================================================================= 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 -1.944 7.546 -10.824 -99.200 -91.000 TRP6 2 1.020 -3.903 7.493 -12.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jdkA18 ILE 2 H -0.71 0.16 -0.05 -0.55 8.25 7.10 1jdkA18 ILE 2 HA 0.00 -0.05 0.16 -0.75 4.18 3.54 1jdkA18 ILE 2 HB -0.09 0.02 0.03 -0.04 1.89 1.81 1jdkA18 ILE 2 HG12 -0.02 0.03 -0.04 -0.04 1.49 1.42 1jdkA18 ILE 2 HG13 0.01 -0.05 -0.17 -0.04 1.21 0.96 1jdkA18 ILE 2 HG23 -0.12 -0.01 -0.00 -0.04 0.93 0.75 1jdkA18 ILE 2 HD13 0.03 0.01 -0.02 -0.04 0.88 0.86 1jdkA18 TRP 3 H 0.43 0.19 0.00 -0.55 7.97 8.05 1jdkA18 TRP 3 HA 0.00 0.11 0.65 -0.75 4.62 4.63 1jdkA18 TRP 3 HB2 0.00 0.02 0.18 -0.04 3.23 3.39 1jdkA18 TRP 3 HB3 0.00 0.04 0.06 -0.04 3.23 3.29 1jdkA18 TRP 3 HD1 0.00 0.03 -0.06 -0.04 7.22 7.15 1jdkA18 TRP 3 HE1 0.00 0.02 -0.04 -0.04 10.20 10.13 1jdkA18 TRP 3 HE3 0.00 -0.04 0.04 -0.04 7.59 7.55 1jdkA18 TRP 3 HZ2 0.00 0.01 -0.03 -0.04 7.44 7.38 1jdkA18 TRP 3 HZ3 0.00 0.02 -0.01 -0.04 7.13 7.10 1jdkA18 TRP 3 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 1jdkA18 GLY 4 H 0.01 0.35 -0.16 -0.55 8.43 8.08 1jdkA18 GLY 4 HA2 0.07 0.27 0.55 -0.51 4.01 4.38 1jdkA18 GLY 4 HA3 0.05 0.06 0.28 -0.51 4.01 3.89 1jdkA18 GLU 5 H -0.00 0.19 -0.00 -0.55 8.60 8.24 1jdkA18 GLU 5 HA -0.01 0.14 0.88 -0.75 4.29 4.55 1jdkA18 GLU 5 HB2 0.00 -0.01 -0.03 -0.04 2.09 2.01 1jdkA18 GLU 5 HB3 -0.01 0.01 0.16 -0.04 1.99 2.11 1jdkA18 GLU 5 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 1jdkA18 GLU 5 HG3 -0.00 -0.00 -0.00 -0.04 2.34 2.29 1jdkA18 SER 6 H -0.04 0.27 0.06 -0.55 8.46 8.20 1jdkA18 SER 6 HA -0.05 0.09 0.45 -0.75 4.49 4.22 1jdkA18 SER 6 HB2 -0.12 -0.07 0.07 -0.04 3.95 3.80 1jdkA18 SER 6 HB3 -0.11 0.10 -0.01 -0.04 3.93 3.88 1jdkA18 GLY 7 H -0.06 0.06 0.02 -0.55 8.43 7.91 1jdkA18 GLY 7 HA2 -0.05 -0.07 0.37 -0.51 4.01 3.75 1jdkA18 GLY 7 HA3 -0.04 0.35 0.75 -0.51 4.01 4.56 1jdkA18 LYS 8 H -0.03 0.10 0.11 -0.55 8.42 8.05 1jdkA18 LYS 8 HA -0.02 0.13 0.39 -0.75 4.32 4.07 1jdkA18 LYS 8 HB2 -0.01 -0.05 0.14 -0.04 1.87 1.90 1jdkA18 LYS 8 HB3 -0.01 0.07 0.01 -0.04 1.79 1.82 1jdkA18 LYS 8 HG2 -0.02 0.05 0.02 -0.04 1.46 1.47 1jdkA18 LYS 8 HG3 -0.02 -0.06 0.06 -0.04 1.46 1.40 1jdkA18 LYS 8 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 1jdkA18 LYS 8 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 1jdkA18 LYS 8 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.95 1jdkA18 LYS 8 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 1jdkA18 LEU 9 H -0.01 0.00 -0.03 -0.55 8.37 7.79 1jdkA18 LEU 9 HA -0.01 0.15 0.55 -0.75 4.35 4.29 1jdkA18 LEU 9 HB2 -0.00 -0.04 0.09 -0.04 1.64 1.64 1jdkA18 LEU 9 HB3 -0.00 0.06 0.02 -0.04 1.64 1.67 1jdkA18 LEU 9 HG -0.01 -0.09 0.06 -0.04 1.64 1.57 1jdkA18 LEU 9 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 1jdkA18 LEU 9 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.82 1jdkA18 ILE 10 H -0.01 -0.00 -0.11 -0.55 8.25 7.58 1jdkA18 ILE 10 HA -0.00 0.23 0.62 -0.75 4.18 4.27 1jdkA18 ILE 10 HB 0.00 -0.06 0.03 -0.04 1.89 1.82 1jdkA18 ILE 10 HG12 0.00 -0.10 -0.20 -0.04 1.49 1.15 1jdkA18 ILE 10 HG13 0.01 0.01 -0.05 -0.04 1.21 1.13 1jdkA18 ILE 10 HG23 0.01 0.02 -0.15 -0.04 0.93 0.77 1jdkA18 ILE 10 HD13 0.00 0.05 -0.05 -0.04 0.88 0.84 1jdkA18 THR 12 H 0.00 0.15 0.04 -0.55 8.28 7.92 1jdkA18 THR 12 HA 0.01 0.01 0.41 -0.75 4.39 4.07 1jdkA18 THR 12 HB 0.02 -0.02 -0.02 -0.04 4.32 4.26 1jdkA18 THR 12 HG23 0.01 -0.01 0.06 -0.04 1.22 1.24 1jdkA18 THR 13 H 0.02 0.30 0.22 -0.55 8.28 8.27 1jdkA18 THR 13 HA 0.05 0.16 0.70 -0.75 4.39 4.56 1jdkA18 THR 13 HB 0.13 -0.01 0.01 -0.04 4.32 4.40 1jdkA18 THR 13 HG23 -0.02 0.05 0.08 -0.04 1.22 1.28 1jdkA18 ALA 14 H 0.10 0.12 -0.09 -0.55 8.40 7.99 1jdkA18 ALA 14 HA 0.07 0.21 0.47 -0.75 4.34 4.33 1jdkA18 ALA 14 HB3 0.14 0.04 -0.07 -0.04 1.41 1.48