============================================================================= 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 -4.082 -0.692 -9.091 -99.200 -91.000 TRP6 2 1.020 -2.873 -2.645 -8.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jdkA19 ILE 2 H 0.13 0.20 -0.01 -0.55 8.25 8.01 1jdkA19 ILE 2 HA 0.10 -0.09 0.17 -0.75 4.18 3.61 1jdkA19 ILE 2 HB 0.05 0.02 0.04 -0.04 1.89 1.97 1jdkA19 ILE 2 HG12 0.02 0.03 -0.06 -0.04 1.49 1.44 1jdkA19 ILE 2 HG13 0.04 -0.10 -0.15 -0.04 1.21 0.96 1jdkA19 ILE 2 HG23 0.05 -0.02 0.03 -0.04 0.93 0.95 1jdkA19 ILE 2 HD13 0.03 0.01 -0.02 -0.04 0.88 0.86 1jdkA19 TRP 3 H 0.20 0.19 -0.02 -0.55 7.97 7.79 1jdkA19 TRP 3 HA 0.00 0.09 0.77 -0.75 4.62 4.73 1jdkA19 TRP 3 HB2 0.00 0.04 -0.11 -0.04 3.23 3.12 1jdkA19 TRP 3 HB3 0.00 -0.02 0.16 -0.04 3.23 3.33 1jdkA19 TRP 3 HD1 0.00 -0.10 -0.04 -0.04 7.22 7.04 1jdkA19 TRP 3 HE1 0.00 -0.03 -0.14 -0.04 10.20 9.99 1jdkA19 TRP 3 HE3 0.00 0.10 0.06 -0.04 7.59 7.72 1jdkA19 TRP 3 HZ2 0.00 -0.00 -0.06 -0.04 7.44 7.34 1jdkA19 TRP 3 HZ3 0.00 0.09 -0.09 -0.04 7.13 7.09 1jdkA19 TRP 3 HH2 0.00 -0.01 -0.06 -0.04 7.19 7.08 1jdkA19 GLY 4 H -0.13 0.10 -0.15 -0.55 8.43 7.70 1jdkA19 GLY 4 HA2 -0.02 0.07 0.42 -0.51 4.01 3.97 1jdkA19 GLY 4 HA3 0.01 0.03 0.31 -0.51 4.01 3.85 1jdkA19 GLU 5 H -0.04 0.16 -0.06 -0.55 8.60 8.11 1jdkA19 GLU 5 HA -0.08 0.17 0.74 -0.75 4.29 4.36 1jdkA19 GLU 5 HB2 -0.03 -0.01 0.02 -0.04 2.09 2.02 1jdkA19 GLU 5 HB3 -0.03 0.02 0.15 -0.04 1.99 2.09 1jdkA19 GLU 5 HG2 -0.04 0.01 0.03 -0.04 2.34 2.29 1jdkA19 GLU 5 HG3 -0.03 0.01 0.02 -0.04 2.34 2.30 1jdkA19 SER 6 H -0.17 0.28 -0.55 -0.55 8.46 7.47 1jdkA19 SER 6 HA -0.10 0.11 0.17 -0.75 4.49 3.91 1jdkA19 SER 6 HB2 -0.05 0.06 -0.02 -0.04 3.95 3.90 1jdkA19 SER 6 HB3 -0.04 0.19 0.16 -0.04 3.93 4.19 1jdkA19 GLY 7 H -0.12 0.23 -0.02 -0.55 8.43 7.98 1jdkA19 GLY 7 HA2 -0.45 0.07 0.50 -0.51 4.01 3.62 1jdkA19 GLY 7 HA3 -0.94 0.11 0.56 -0.51 4.01 3.24 1jdkA19 LYS 8 H -0.27 0.35 0.00 -0.55 8.42 7.95 1jdkA19 LYS 8 HA 0.01 0.14 0.60 -0.75 4.32 4.32 1jdkA19 LYS 8 HB2 0.06 0.01 0.03 -0.04 1.87 1.93 1jdkA19 LYS 8 HB3 0.16 0.11 -0.04 -0.04 1.79 1.99 1jdkA19 LYS 8 HG2 -0.17 -0.02 -0.02 -0.04 1.46 1.21 1jdkA19 LYS 8 HG3 -0.03 -0.08 0.05 -0.04 1.46 1.36 1jdkA19 LYS 8 HD2 0.11 0.01 -0.02 -0.04 1.69 1.75 1jdkA19 LYS 8 HD3 0.33 0.03 -0.04 -0.04 1.68 1.96 1jdkA19 LYS 8 HE2 0.17 0.01 -0.01 -0.04 2.99 3.11 1jdkA19 LYS 8 HE3 0.06 -0.02 0.00 -0.04 2.99 2.99 1jdkA19 LEU 9 H -0.11 0.08 0.10 -0.55 8.37 7.89 1jdkA19 LEU 9 HA -0.04 0.21 0.80 -0.75 4.35 4.57 1jdkA19 LEU 9 HB2 -0.02 0.05 -0.09 -0.04 1.64 1.54 1jdkA19 LEU 9 HB3 -0.03 -0.08 0.13 -0.04 1.64 1.62 1jdkA19 LEU 9 HG -0.03 -0.00 -0.12 -0.04 1.64 1.45 1jdkA19 LEU 9 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1jdkA19 LEU 9 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 1jdkA19 ILE 10 H -0.07 0.04 0.09 -0.55 8.25 7.77 1jdkA19 ILE 10 HA -0.06 0.16 0.38 -0.75 4.18 3.91 1jdkA19 ILE 10 HB -0.05 -0.01 0.06 -0.04 1.89 1.86 1jdkA19 ILE 10 HG12 -0.05 -0.06 0.04 -0.04 1.49 1.38 1jdkA19 ILE 10 HG13 -0.04 0.03 0.06 -0.04 1.21 1.22 1jdkA19 ILE 10 HG23 -0.08 0.02 -0.14 -0.04 0.93 0.69 1jdkA19 ILE 10 HD13 -0.03 0.01 0.01 -0.04 0.88 0.83 1jdkA19 THR 12 H -0.08 0.12 0.03 -0.55 8.28 7.81 1jdkA19 THR 12 HA -0.09 -0.04 0.33 -0.75 4.39 3.84 1jdkA19 THR 12 HB -0.05 -0.01 0.11 -0.04 4.32 4.33 1jdkA19 THR 12 HG23 -0.04 -0.01 0.07 -0.04 1.22 1.19 1jdkA19 THR 13 H -0.21 0.29 0.16 -0.55 8.28 7.97 1jdkA19 THR 13 HA -0.22 0.10 0.67 -0.75 4.39 4.19 1jdkA19 THR 13 HB -0.58 0.08 0.15 -0.04 4.32 3.93 1jdkA19 THR 13 HG23 -0.99 -0.04 0.01 -0.04 1.22 0.16 1jdkA19 ALA 14 H -0.09 0.22 -0.08 -0.55 8.40 7.91 1jdkA19 ALA 14 HA 0.03 0.21 0.47 -0.75 4.34 4.29 1jdkA19 ALA 14 HB3 0.01 0.03 -0.02 -0.04 1.41 1.39