============================================================================= 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 -7.466 1.538 -5.559 -99.200 -91.000 TRP6 2 1.020 -6.885 -0.226 -4.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jdkA3 ILE 2 H 0.11 0.16 -0.05 -0.55 8.25 7.92 1jdkA3 ILE 2 HA 0.09 -0.08 0.17 -0.75 4.18 3.61 1jdkA3 ILE 2 HB 0.05 0.01 0.04 -0.04 1.89 1.95 1jdkA3 ILE 2 HG12 0.03 0.00 -0.02 -0.04 1.49 1.46 1jdkA3 ILE 2 HG13 0.04 -0.04 -0.12 -0.04 1.21 1.05 1jdkA3 ILE 2 HG23 0.07 -0.01 0.05 -0.04 0.93 1.00 1jdkA3 ILE 2 HD13 0.03 0.00 -0.01 -0.04 0.88 0.86 1jdkA3 TRP 3 H 0.19 0.21 -0.02 -0.55 7.97 7.80 1jdkA3 TRP 3 HA 0.00 0.05 0.53 -0.75 4.62 4.45 1jdkA3 TRP 3 HB2 0.00 0.05 -0.19 -0.04 3.23 3.06 1jdkA3 TRP 3 HB3 0.00 0.00 0.06 -0.04 3.23 3.25 1jdkA3 TRP 3 HD1 0.00 0.01 -0.09 -0.04 7.22 7.10 1jdkA3 TRP 3 HE1 0.00 0.02 -0.04 -0.04 10.20 10.14 1jdkA3 TRP 3 HE3 0.00 0.11 0.03 -0.04 7.59 7.69 1jdkA3 TRP 3 HZ2 0.00 0.02 -0.21 -0.04 7.44 7.21 1jdkA3 TRP 3 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.07 1jdkA3 TRP 3 HH2 0.00 0.08 -0.07 -0.04 7.19 7.15 1jdkA3 GLY 4 H -0.27 0.11 -0.08 -0.55 8.43 7.64 1jdkA3 GLY 4 HA2 -0.04 0.20 0.79 -0.51 4.01 4.45 1jdkA3 GLY 4 HA3 -0.10 0.01 0.34 -0.51 4.01 3.75 1jdkA3 GLU 5 H -0.23 0.17 0.10 -0.55 8.60 8.10 1jdkA3 GLU 5 HA -0.21 0.19 0.84 -0.75 4.29 4.35 1jdkA3 GLU 5 HB2 -0.10 0.03 0.04 -0.04 2.09 2.02 1jdkA3 GLU 5 HB3 -0.12 0.12 0.26 -0.04 1.99 2.21 1jdkA3 GLU 5 HG2 -0.07 0.02 0.01 -0.04 2.34 2.26 1jdkA3 GLU 5 HG3 -0.11 -0.12 -0.02 -0.04 2.34 2.04 1jdkA3 SER 6 H -0.49 0.39 0.05 -0.55 8.46 7.86 1jdkA3 SER 6 HA -0.34 0.08 0.45 -0.75 4.49 3.92 1jdkA3 SER 6 HB2 -2.15 0.00 -0.12 -0.04 3.95 1.64 1jdkA3 SER 6 HB3 -0.75 0.03 0.04 -0.04 3.93 3.20 1jdkA3 GLY 7 H -0.10 0.19 -0.03 -0.55 8.43 7.94 1jdkA3 GLY 7 HA2 0.37 0.13 0.39 -0.51 4.01 4.39 1jdkA3 GLY 7 HA3 0.10 -0.02 0.34 -0.51 4.01 3.92 1jdkA3 LYS 8 H 0.06 0.02 0.01 -0.55 8.42 7.95 1jdkA3 LYS 8 HA 0.06 0.17 0.57 -0.75 4.32 4.36 1jdkA3 LYS 8 HB2 0.09 0.11 -0.16 -0.04 1.87 1.87 1jdkA3 LYS 8 HB3 0.06 -0.08 0.04 -0.04 1.79 1.76 1jdkA3 LYS 8 HG2 0.04 -0.00 -0.02 -0.04 1.46 1.44 1jdkA3 LYS 8 HG3 0.03 0.01 -0.13 -0.04 1.46 1.33 1jdkA3 LYS 8 HD2 0.05 0.01 0.10 -0.04 1.69 1.80 1jdkA3 LYS 8 HD3 0.06 0.03 0.06 -0.04 1.68 1.79 1jdkA3 LYS 8 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.97 1jdkA3 LYS 8 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 1jdkA3 LEU 9 H 0.04 0.06 0.12 -0.55 8.37 8.04 1jdkA3 LEU 9 HA 0.02 0.16 0.51 -0.75 4.35 4.28 1jdkA3 LEU 9 HB2 0.02 0.02 0.12 -0.04 1.64 1.76 1jdkA3 LEU 9 HB3 0.02 -0.07 0.18 -0.04 1.64 1.73 1jdkA3 LEU 9 HG 0.01 0.04 -0.13 -0.04 1.64 1.52 1jdkA3 LEU 9 HD13 0.01 0.01 0.01 -0.04 0.93 0.93 1jdkA3 LEU 9 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 1jdkA3 ILE 10 H 0.01 0.07 0.01 -0.55 8.25 7.79 1jdkA3 ILE 10 HA -0.01 0.24 0.45 -0.75 4.18 4.11 1jdkA3 ILE 10 HB -0.00 0.12 -0.20 -0.04 1.89 1.77 1jdkA3 ILE 10 HG12 -0.01 0.06 0.04 -0.04 1.49 1.54 1jdkA3 ILE 10 HG13 -0.01 0.01 -0.01 -0.04 1.21 1.17 1jdkA3 ILE 10 HG23 -0.00 -0.01 -0.02 -0.04 0.93 0.87 1jdkA3 ILE 10 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 1jdkA3 THR 12 H -0.06 0.16 -0.09 -0.55 8.28 7.74 1jdkA3 THR 12 HA -0.13 -0.02 0.23 -0.75 4.39 3.71 1jdkA3 THR 12 HB -0.04 0.01 0.10 -0.04 4.32 4.34 1jdkA3 THR 12 HG23 -0.06 -0.01 -0.08 -0.04 1.22 1.04 1jdkA3 THR 13 H -0.13 0.59 0.13 -0.55 8.28 8.33 1jdkA3 THR 13 HA -0.06 0.08 0.63 -0.75 4.39 4.29 1jdkA3 THR 13 HB -0.07 -0.04 0.13 -0.04 4.32 4.30 1jdkA3 THR 13 HG23 -0.04 0.00 -0.02 -0.04 1.22 1.11 1jdkA3 ALA 14 H -0.05 0.19 0.01 -0.55 8.40 8.00 1jdkA3 ALA 14 HA -0.08 0.13 0.44 -0.75 4.34 4.08 1jdkA3 ALA 14 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40