============================================================================= 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 -7.142 9.604 -9.559 -99.200 -91.000 TRP6 2 1.020 -9.468 9.246 -9.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jdkA17 ILE 2 H 0.31 0.16 -0.04 -0.55 8.25 8.12 1jdkA17 ILE 2 HA -0.03 -0.08 0.16 -0.75 4.18 3.48 1jdkA17 ILE 2 HB 0.04 0.00 0.04 -0.04 1.89 1.93 1jdkA17 ILE 2 HG12 -0.00 0.04 -0.04 -0.04 1.49 1.45 1jdkA17 ILE 2 HG13 -0.02 -0.08 -0.22 -0.04 1.21 0.85 1jdkA17 ILE 2 HG23 0.06 -0.01 0.04 -0.04 0.93 0.98 1jdkA17 ILE 2 HD13 -0.07 0.00 -0.02 -0.04 0.88 0.75 1jdkA17 TRP 3 H -0.20 0.19 -0.02 -0.55 7.97 7.39 1jdkA17 TRP 3 HA 0.00 0.18 0.78 -0.75 4.62 4.82 1jdkA17 TRP 3 HB2 0.00 0.04 0.07 -0.04 3.23 3.30 1jdkA17 TRP 3 HB3 0.00 0.03 -0.06 -0.04 3.23 3.15 1jdkA17 TRP 3 HD1 0.00 0.02 0.04 -0.04 7.22 7.24 1jdkA17 TRP 3 HE1 0.00 0.01 0.03 -0.04 10.20 10.20 1jdkA17 TRP 3 HE3 0.00 -0.09 -0.13 -0.04 7.59 7.33 1jdkA17 TRP 3 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 1jdkA17 TRP 3 HZ3 0.00 0.02 -0.01 -0.04 7.13 7.10 1jdkA17 TRP 3 HH2 0.00 0.01 0.00 -0.04 7.19 7.16 1jdkA17 GLY 4 H 0.05 0.22 -0.18 -0.55 8.43 7.97 1jdkA17 GLY 4 HA2 -0.01 0.07 0.38 -0.51 4.01 3.94 1jdkA17 GLY 4 HA3 -0.11 0.05 0.41 -0.51 4.01 3.86 1jdkA17 GLU 5 H -0.05 0.12 -0.06 -0.55 8.60 8.06 1jdkA17 GLU 5 HA -0.01 0.19 0.84 -0.75 4.29 4.56 1jdkA17 GLU 5 HB2 -0.04 -0.03 0.02 -0.04 2.09 2.01 1jdkA17 GLU 5 HB3 -0.03 -0.00 0.17 -0.04 1.99 2.09 1jdkA17 GLU 5 HG2 -0.01 0.03 0.02 -0.04 2.34 2.33 1jdkA17 GLU 5 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.28 1jdkA17 SER 6 H 0.01 0.58 -0.13 -0.55 8.46 8.38 1jdkA17 SER 6 HA 0.01 0.09 0.53 -0.75 4.49 4.37 1jdkA17 SER 6 HB2 0.03 -0.02 0.02 -0.04 3.95 3.94 1jdkA17 SER 6 HB3 0.02 0.04 -0.14 -0.04 3.93 3.81 1jdkA17 GLY 7 H 0.01 0.23 -0.14 -0.55 8.43 7.98 1jdkA17 GLY 7 HA2 0.02 -0.09 0.45 -0.51 4.01 3.88 1jdkA17 GLY 7 HA3 0.01 0.24 0.23 -0.51 4.01 3.98 1jdkA17 LYS 8 H 0.01 0.10 0.07 -0.55 8.42 8.05 1jdkA17 LYS 8 HA 0.01 0.11 0.35 -0.75 4.32 4.04 1jdkA17 LYS 8 HB2 0.01 -0.06 0.13 -0.04 1.87 1.90 1jdkA17 LYS 8 HB3 0.01 0.07 0.02 -0.04 1.79 1.85 1jdkA17 LYS 8 HG2 0.01 -0.05 0.06 -0.04 1.46 1.44 1jdkA17 LYS 8 HG3 0.01 0.04 0.03 -0.04 1.46 1.50 1jdkA17 LYS 8 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 1jdkA17 LYS 8 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 1jdkA17 LYS 8 HE2 0.01 -0.04 -0.17 -0.04 2.99 2.75 1jdkA17 LYS 8 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1jdkA17 LEU 9 H 0.01 -0.03 -0.07 -0.55 8.37 7.74 1jdkA17 LEU 9 HA 0.00 0.16 0.60 -0.75 4.35 4.37 1jdkA17 LEU 9 HB2 0.01 0.01 0.08 -0.04 1.64 1.69 1jdkA17 LEU 9 HB3 0.01 -0.09 0.15 -0.04 1.64 1.67 1jdkA17 LEU 9 HG 0.00 0.02 -0.12 -0.04 1.64 1.51 1jdkA17 LEU 9 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1jdkA17 LEU 9 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1jdkA17 ILE 10 H 0.01 0.02 -0.07 -0.55 8.25 7.66 1jdkA17 ILE 10 HA 0.01 0.27 0.54 -0.75 4.18 4.24 1jdkA17 ILE 10 HB 0.01 0.01 -0.04 -0.04 1.89 1.83 1jdkA17 ILE 10 HG12 0.01 -0.07 -0.02 -0.04 1.49 1.36 1jdkA17 ILE 10 HG13 0.00 0.07 0.01 -0.04 1.21 1.25 1jdkA17 ILE 10 HG23 0.01 -0.04 -0.25 -0.04 0.93 0.61 1jdkA17 ILE 10 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 1jdkA17 THR 12 H 0.01 0.10 -0.00 -0.55 8.28 7.83 1jdkA17 THR 12 HA 0.01 0.06 0.44 -0.75 4.39 4.14 1jdkA17 THR 12 HB 0.01 -0.08 0.01 -0.04 4.32 4.22 1jdkA17 THR 12 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 1jdkA17 THR 13 H 0.02 0.11 -0.28 -0.55 8.28 7.58 1jdkA17 THR 13 HA 0.03 0.27 0.74 -0.75 4.39 4.68 1jdkA17 THR 13 HB 0.03 -0.03 0.08 -0.04 4.32 4.36 1jdkA17 THR 13 HG23 0.04 -0.00 -0.01 -0.04 1.22 1.20 1jdkA17 ALA 14 H 0.02 0.24 0.16 -0.55 8.40 8.28 1jdkA17 ALA 14 HA 0.01 0.17 0.54 -0.75 4.34 4.30 1jdkA17 ALA 14 HB3 0.01 0.02 0.07 -0.04 1.41 1.47