============================================================================= 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 -3.612 2.429 4.554 -99.200 -91.000 TRP6 2 1.020 -5.448 2.371 6.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jdkA11 ILE 2 H 0.11 0.15 -0.11 -0.55 8.25 7.84 1jdkA11 ILE 2 HA 0.08 -0.11 -0.02 -0.75 4.18 3.38 1jdkA11 ILE 2 HB 0.05 -0.01 -0.02 -0.04 1.89 1.87 1jdkA11 ILE 2 HG12 0.03 -0.01 -0.07 -0.04 1.49 1.40 1jdkA11 ILE 2 HG13 0.03 -0.03 -0.23 -0.04 1.21 0.93 1jdkA11 ILE 2 HG23 0.07 -0.01 0.02 -0.04 0.93 0.97 1jdkA11 ILE 2 HD13 0.02 0.01 -0.07 -0.04 0.88 0.80 1jdkA11 TRP 3 H 0.18 0.47 -0.05 -0.55 7.97 8.01 1jdkA11 TRP 3 HA 0.00 0.10 0.55 -0.75 4.62 4.51 1jdkA11 TRP 3 HB2 0.00 0.09 -0.13 -0.04 3.23 3.15 1jdkA11 TRP 3 HB3 0.00 -0.00 0.12 -0.04 3.23 3.31 1jdkA11 TRP 3 HD1 0.00 -0.05 -0.06 -0.04 7.22 7.06 1jdkA11 TRP 3 HE1 0.00 0.00 -0.04 -0.04 10.20 10.12 1jdkA11 TRP 3 HE3 0.00 0.11 0.08 -0.04 7.59 7.74 1jdkA11 TRP 3 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.39 1jdkA11 TRP 3 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 1jdkA11 TRP 3 HH2 0.00 0.00 -0.00 -0.04 7.19 7.15 1jdkA11 GLY 4 H -0.30 0.24 -0.07 -0.55 8.43 7.75 1jdkA11 GLY 4 HA2 -0.22 0.05 0.23 -0.51 4.01 3.56 1jdkA11 GLY 4 HA3 -0.12 -0.01 0.39 -0.51 4.01 3.76 1jdkA11 GLU 5 H 0.02 0.35 -0.04 -0.55 8.60 8.38 1jdkA11 GLU 5 HA -0.01 0.26 0.79 -0.75 4.29 4.58 1jdkA11 GLU 5 HB2 -0.01 0.24 0.06 -0.04 2.09 2.33 1jdkA11 GLU 5 HB3 0.01 -0.13 0.12 -0.04 1.99 1.96 1jdkA11 GLU 5 HG2 0.00 0.04 -0.02 -0.04 2.34 2.33 1jdkA11 GLU 5 HG3 0.00 0.03 -0.00 -0.04 2.34 2.33 1jdkA11 SER 6 H 0.05 0.10 0.06 -0.55 8.46 8.12 1jdkA11 SER 6 HA 0.05 0.16 0.41 -0.75 4.49 4.35 1jdkA11 SER 6 HB2 0.03 0.04 0.11 -0.04 3.95 4.09 1jdkA11 SER 6 HB3 0.02 0.18 -0.09 -0.04 3.93 4.00 1jdkA11 GLY 7 H 0.04 0.15 -0.03 -0.55 8.43 8.04 1jdkA11 GLY 7 HA2 0.06 0.01 0.33 -0.51 4.01 3.90 1jdkA11 GLY 7 HA3 0.06 0.14 0.43 -0.51 4.01 4.13 1jdkA11 LYS 8 H 0.03 0.01 -0.03 -0.55 8.42 7.87 1jdkA11 LYS 8 HA 0.01 0.22 0.67 -0.75 4.32 4.47 1jdkA11 LYS 8 HB2 0.01 0.07 0.05 -0.04 1.87 1.96 1jdkA11 LYS 8 HB3 0.02 0.12 -0.03 -0.04 1.79 1.86 1jdkA11 LYS 8 HG2 0.02 -0.11 -0.03 -0.04 1.46 1.30 1jdkA11 LYS 8 HG3 0.01 -0.12 0.09 -0.04 1.46 1.40 1jdkA11 LYS 8 HD2 0.01 0.04 -0.03 -0.04 1.69 1.68 1jdkA11 LYS 8 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1jdkA11 LYS 8 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 1jdkA11 LYS 8 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 1jdkA11 LEU 9 H 0.02 -0.01 0.11 -0.55 8.37 7.93 1jdkA11 LEU 9 HA 0.01 0.26 0.84 -0.75 4.35 4.70 1jdkA11 LEU 9 HB2 0.01 -0.09 0.17 -0.04 1.64 1.68 1jdkA11 LEU 9 HB3 0.01 0.08 0.06 -0.04 1.64 1.74 1jdkA11 LEU 9 HG 0.01 -0.09 -0.10 -0.04 1.64 1.42 1jdkA11 LEU 9 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 1jdkA11 LEU 9 HD23 0.00 0.06 -0.07 -0.04 0.89 0.85 1jdkA11 ILE 10 H 0.02 0.10 0.12 -0.55 8.25 7.94 1jdkA11 ILE 10 HA 0.03 0.20 0.45 -0.75 4.18 4.11 1jdkA11 ILE 10 HB 0.02 0.13 -0.16 -0.04 1.89 1.83 1jdkA11 ILE 10 HG12 0.02 0.02 -0.00 -0.04 1.49 1.48 1jdkA11 ILE 10 HG13 0.03 -0.03 -0.05 -0.04 1.21 1.12 1jdkA11 ILE 10 HG23 0.01 0.00 0.00 -0.04 0.93 0.91 1jdkA11 ILE 10 HD13 0.03 0.02 0.04 -0.04 0.88 0.92 1jdkA11 THR 12 H 0.05 0.20 0.03 -0.55 8.28 8.01 1jdkA11 THR 12 HA 0.06 -0.18 0.40 -0.75 4.39 3.91 1jdkA11 THR 12 HB 0.11 -0.00 0.12 -0.04 4.32 4.50 1jdkA11 THR 12 HG23 0.16 0.00 -0.12 -0.04 1.22 1.21 1jdkA11 THR 13 H -0.00 0.07 -0.07 -0.55 8.28 7.73 1jdkA11 THR 13 HA -0.01 0.14 0.67 -0.75 4.39 4.43 1jdkA11 THR 13 HB -0.00 -0.02 0.09 -0.04 4.32 4.34 1jdkA11 THR 13 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.15 1jdkA11 ALA 14 H -0.05 0.18 -0.06 -0.55 8.40 7.93 1jdkA11 ALA 14 HA -0.09 0.29 0.45 -0.75 4.34 4.24 1jdkA11 ALA 14 HB3 -0.13 0.01 0.05 -0.04 1.41 1.30