============================================================================= 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 -4.141 8.629 -10.966 -99.200 -91.000 TRP6 2 1.020 -5.590 7.490 -12.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jdkA4 ILE 2 H -0.51 0.31 -0.04 -0.55 8.25 7.47 1jdkA4 ILE 2 HA 0.11 -0.07 0.17 -0.75 4.18 3.63 1jdkA4 ILE 2 HB -0.03 0.01 0.03 -0.04 1.89 1.85 1jdkA4 ILE 2 HG12 0.00 0.01 -0.06 -0.04 1.49 1.40 1jdkA4 ILE 2 HG13 0.03 -0.02 -0.19 -0.04 1.21 1.00 1jdkA4 ILE 2 HG23 -0.09 -0.03 -0.01 -0.04 0.93 0.76 1jdkA4 ILE 2 HD13 0.05 0.01 -0.02 -0.04 0.88 0.88 1jdkA4 TRP 3 H 0.50 0.16 0.01 -0.55 7.97 8.10 1jdkA4 TRP 3 HA 0.00 0.00 0.61 -0.75 4.62 4.48 1jdkA4 TRP 3 HB2 0.00 -0.00 0.17 -0.04 3.23 3.36 1jdkA4 TRP 3 HB3 0.00 0.04 0.07 -0.04 3.23 3.30 1jdkA4 TRP 3 HD1 0.00 0.02 -0.06 -0.04 7.22 7.14 1jdkA4 TRP 3 HE1 0.00 0.00 -0.05 -0.04 10.20 10.11 1jdkA4 TRP 3 HE3 0.00 -0.09 0.03 -0.04 7.59 7.49 1jdkA4 TRP 3 HZ2 0.00 -0.02 -0.03 -0.04 7.44 7.35 1jdkA4 TRP 3 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 1jdkA4 TRP 3 HH2 0.00 -0.02 -0.02 -0.04 7.19 7.11 1jdkA4 GLY 4 H 0.01 0.22 -0.03 -0.55 8.43 8.08 1jdkA4 GLY 4 HA2 0.07 0.12 0.51 -0.51 4.01 4.20 1jdkA4 GLY 4 HA3 0.05 -0.01 0.29 -0.51 4.01 3.83 1jdkA4 GLU 5 H 0.00 0.14 0.02 -0.55 8.60 8.22 1jdkA4 GLU 5 HA -0.01 0.44 0.83 -0.75 4.29 4.79 1jdkA4 GLU 5 HB2 0.00 0.00 -0.06 -0.04 2.09 1.99 1jdkA4 GLU 5 HB3 -0.00 -0.05 0.14 -0.04 1.99 2.03 1jdkA4 GLU 5 HG2 -0.00 0.09 0.08 -0.04 2.34 2.47 1jdkA4 GLU 5 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.26 1jdkA4 SER 6 H -0.05 0.34 -0.14 -0.55 8.46 8.07 1jdkA4 SER 6 HA -0.04 0.16 0.48 -0.75 4.49 4.34 1jdkA4 SER 6 HB2 -0.07 -0.06 0.02 -0.04 3.95 3.80 1jdkA4 SER 6 HB3 -0.06 0.11 -0.12 -0.04 3.93 3.81 1jdkA4 GLY 7 H -0.05 0.08 -0.05 -0.55 8.43 7.86 1jdkA4 GLY 7 HA2 -0.05 -0.07 0.31 -0.51 4.01 3.70 1jdkA4 GLY 7 HA3 -0.05 0.38 0.63 -0.51 4.01 4.47 1jdkA4 LYS 8 H -0.03 0.09 0.09 -0.55 8.42 8.01 1jdkA4 LYS 8 HA -0.02 0.12 0.36 -0.75 4.32 4.02 1jdkA4 LYS 8 HB2 -0.02 -0.01 0.12 -0.04 1.87 1.92 1jdkA4 LYS 8 HB3 -0.02 -0.06 0.14 -0.04 1.79 1.81 1jdkA4 LYS 8 HG2 -0.01 0.05 -0.13 -0.04 1.46 1.32 1jdkA4 LYS 8 HG3 -0.01 0.03 0.02 -0.04 1.46 1.45 1jdkA4 LYS 8 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1jdkA4 LYS 8 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.61 1jdkA4 LYS 8 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1jdkA4 LYS 8 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1jdkA4 LEU 9 H -0.02 0.00 -0.02 -0.55 8.37 7.79 1jdkA4 LEU 9 HA -0.01 0.15 0.56 -0.75 4.35 4.30 1jdkA4 LEU 9 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.66 1jdkA4 LEU 9 HB3 -0.02 -0.07 0.12 -0.04 1.64 1.63 1jdkA4 LEU 9 HG -0.01 0.03 -0.16 -0.04 1.64 1.46 1jdkA4 LEU 9 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1jdkA4 LEU 9 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 1jdkA4 ILE 10 H -0.02 0.01 -0.11 -0.55 8.25 7.58 1jdkA4 ILE 10 HA -0.01 0.28 0.63 -0.75 4.18 4.32 1jdkA4 ILE 10 HB -0.01 0.04 0.01 -0.04 1.89 1.88 1jdkA4 ILE 10 HG12 -0.01 0.04 -0.01 -0.04 1.49 1.46 1jdkA4 ILE 10 HG13 -0.02 -0.07 0.01 -0.04 1.21 1.09 1jdkA4 ILE 10 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.80 1jdkA4 ILE 10 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.83 1jdkA4 THR 12 H -0.03 0.18 0.05 -0.55 8.28 7.93 1jdkA4 THR 12 HA -0.01 -0.05 0.32 -0.75 4.39 3.90 1jdkA4 THR 12 HB -0.02 -0.03 -0.04 -0.04 4.32 4.19 1jdkA4 THR 12 HG23 0.00 -0.00 -0.02 -0.04 1.22 1.16 1jdkA4 THR 13 H -0.05 0.19 0.17 -0.55 8.28 8.04 1jdkA4 THR 13 HA -0.08 -0.02 0.49 -0.75 4.39 4.03 1jdkA4 THR 13 HB 0.02 0.30 -0.09 -0.04 4.32 4.51 1jdkA4 THR 13 HG23 0.06 -0.02 -0.06 -0.04 1.22 1.16 1jdkA4 ALA 14 H -0.28 0.28 0.07 -0.55 8.40 7.93 1jdkA4 ALA 14 HA -0.35 0.20 0.52 -0.75 4.34 3.95 1jdkA4 ALA 14 HB3 -0.31 0.02 -0.01 -0.04 1.41 1.08