============================================================================= 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 -1.064 10.648 -2.464 -99.200 -91.000 TRP6 2 1.020 -0.151 8.634 -1.650 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jdkA6 ILE 2 H 0.06 0.08 0.07 -0.55 8.25 7.91 1jdkA6 ILE 2 HA 0.09 -0.07 0.19 -0.75 4.18 3.64 1jdkA6 ILE 2 HB 0.04 0.00 0.04 -0.04 1.89 1.93 1jdkA6 ILE 2 HG12 0.01 -0.03 -0.13 -0.04 1.49 1.30 1jdkA6 ILE 2 HG13 0.04 -0.01 -0.00 -0.04 1.21 1.20 1jdkA6 ILE 2 HG23 0.02 -0.01 -0.04 -0.04 0.93 0.86 1jdkA6 ILE 2 HD13 0.01 0.00 -0.02 -0.04 0.88 0.83 1jdkA6 TRP 3 H 0.17 0.19 0.03 -0.55 7.97 7.80 1jdkA6 TRP 3 HA 0.00 0.11 0.67 -0.75 4.62 4.65 1jdkA6 TRP 3 HB2 0.00 0.08 -0.16 -0.04 3.23 3.11 1jdkA6 TRP 3 HB3 0.00 -0.01 0.08 -0.04 3.23 3.27 1jdkA6 TRP 3 HD1 0.00 0.07 0.04 -0.04 7.22 7.29 1jdkA6 TRP 3 HE1 0.00 -0.01 0.04 -0.04 10.20 10.19 1jdkA6 TRP 3 HE3 0.00 0.02 -0.06 -0.04 7.59 7.50 1jdkA6 TRP 3 HZ2 0.00 -0.19 0.09 -0.04 7.44 7.30 1jdkA6 TRP 3 HZ3 0.00 0.04 0.03 -0.04 7.13 7.15 1jdkA6 TRP 3 HH2 0.00 0.07 0.10 -0.04 7.19 7.32 1jdkA6 GLY 4 H -0.46 0.21 -0.02 -0.55 8.43 7.61 1jdkA6 GLY 4 HA2 -0.29 0.15 0.71 -0.51 4.01 4.07 1jdkA6 GLY 4 HA3 -0.22 0.04 0.31 -0.51 4.01 3.62 1jdkA6 GLU 5 H -1.07 0.23 -0.01 -0.55 8.60 7.20 1jdkA6 GLU 5 HA -0.36 0.17 0.83 -0.75 4.29 4.18 1jdkA6 GLU 5 HB2 -1.03 -0.03 -0.09 -0.04 2.09 0.89 1jdkA6 GLU 5 HB3 -0.58 -0.03 0.08 -0.04 1.99 1.43 1jdkA6 GLU 5 HG2 -0.22 0.05 0.03 -0.04 2.34 2.16 1jdkA6 GLU 5 HG3 -0.10 -0.02 -0.05 -0.04 2.34 2.13 1jdkA6 SER 6 H -0.14 0.27 0.13 -0.55 8.46 8.17 1jdkA6 SER 6 HA -0.01 0.11 0.54 -0.75 4.49 4.38 1jdkA6 SER 6 HB2 -0.01 -0.01 0.04 -0.04 3.95 3.94 1jdkA6 SER 6 HB3 -0.03 0.07 -0.16 -0.04 3.93 3.77 1jdkA6 GLY 7 H -0.00 0.20 -0.10 -0.55 8.43 7.98 1jdkA6 GLY 7 HA2 -0.01 0.11 0.34 -0.51 4.01 3.94 1jdkA6 GLY 7 HA3 -0.01 0.03 0.43 -0.51 4.01 3.95 1jdkA6 LYS 8 H 0.01 0.08 0.05 -0.55 8.42 8.00 1jdkA6 LYS 8 HA 0.00 0.19 0.62 -0.75 4.32 4.39 1jdkA6 LYS 8 HB2 0.00 0.03 0.08 -0.04 1.87 1.95 1jdkA6 LYS 8 HB3 0.01 -0.09 0.16 -0.04 1.79 1.83 1jdkA6 LYS 8 HG2 0.01 0.01 0.01 -0.04 1.46 1.44 1jdkA6 LYS 8 HG3 0.01 0.01 -0.13 -0.04 1.46 1.31 1jdkA6 LYS 8 HD2 0.00 0.04 0.06 -0.04 1.69 1.75 1jdkA6 LYS 8 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 1jdkA6 LYS 8 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 1jdkA6 LYS 8 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1jdkA6 LEU 9 H 0.02 -0.05 0.07 -0.55 8.37 7.86 1jdkA6 LEU 9 HA 0.02 0.23 0.72 -0.75 4.35 4.56 1jdkA6 LEU 9 HB2 0.01 0.07 -0.16 -0.04 1.64 1.53 1jdkA6 LEU 9 HB3 0.02 -0.06 0.07 -0.04 1.64 1.62 1jdkA6 LEU 9 HG 0.02 0.01 -0.16 -0.04 1.64 1.46 1jdkA6 LEU 9 HD13 0.01 0.01 0.04 -0.04 0.93 0.96 1jdkA6 LEU 9 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1jdkA6 ILE 10 H 0.03 0.05 0.10 -0.55 8.25 7.89 1jdkA6 ILE 10 HA 0.06 0.26 0.61 -0.75 4.18 4.36 1jdkA6 ILE 10 HB 0.03 0.08 -0.18 -0.04 1.89 1.78 1jdkA6 ILE 10 HG12 0.03 0.01 -0.04 -0.04 1.49 1.45 1jdkA6 ILE 10 HG13 0.05 -0.03 -0.13 -0.04 1.21 1.06 1jdkA6 ILE 10 HG23 0.03 0.00 0.02 -0.04 0.93 0.93 1jdkA6 ILE 10 HD13 0.05 0.02 0.03 -0.04 0.88 0.94 1jdkA6 THR 12 H 0.12 0.08 0.07 -0.55 8.28 8.00 1jdkA6 THR 12 HA 0.49 -0.07 0.27 -0.75 4.39 4.33 1jdkA6 THR 12 HB -0.02 0.04 -0.14 -0.04 4.32 4.16 1jdkA6 THR 12 HG23 0.08 -0.01 -0.02 -0.04 1.22 1.22 1jdkA6 THR 13 H 0.43 0.14 0.06 -0.55 8.28 8.37 1jdkA6 THR 13 HA 0.14 0.07 0.59 -0.75 4.39 4.44 1jdkA6 THR 13 HB 0.39 0.02 0.17 -0.04 4.32 4.86 1jdkA6 THR 13 HG23 0.15 0.01 -0.04 -0.04 1.22 1.30 1jdkA6 ALA 14 H 0.05 0.22 0.12 -0.55 8.40 8.24 1jdkA6 ALA 14 HA -0.02 0.15 0.36 -0.75 4.34 4.08 1jdkA6 ALA 14 HB3 0.01 0.02 0.04 -0.04 1.41 1.44