============================================================================= 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 6.973 10.226 4.715 -99.200 -91.000 TRP6 2 1.020 7.316 11.208 6.826 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jaaA42 ILE 2 H 0.05 0.18 -0.03 -0.55 8.25 7.90 1jaaA42 ILE 2 HA 0.06 -0.10 0.14 -0.75 4.18 3.53 1jaaA42 ILE 2 HB -0.08 0.02 0.10 -0.04 1.89 1.89 1jaaA42 ILE 2 HG12 0.00 0.03 0.02 -0.04 1.49 1.50 1jaaA42 ILE 2 HG13 -0.02 0.01 0.01 -0.04 1.21 1.16 1jaaA42 ILE 2 HG23 -0.04 -0.03 -0.08 -0.04 0.93 0.74 1jaaA42 ILE 2 HD13 0.02 -0.00 -0.01 -0.04 0.88 0.84 1jaaA42 TRP 3 H 0.21 0.15 -0.08 -0.55 7.97 7.70 1jaaA42 TRP 3 HA 0.00 0.15 0.71 -0.75 4.62 4.73 1jaaA42 TRP 3 HB2 0.00 0.09 -0.36 -0.04 3.23 2.92 1jaaA42 TRP 3 HB3 0.00 -0.17 -0.24 -0.04 3.23 2.78 1jaaA42 TRP 3 HD1 0.00 -0.03 -0.22 -0.04 7.22 6.93 1jaaA42 TRP 3 HE1 0.00 -0.01 -0.04 -0.04 10.20 10.11 1jaaA42 TRP 3 HE3 0.00 -0.40 0.05 -0.04 7.59 7.20 1jaaA42 TRP 3 HZ2 0.00 0.00 0.00 -0.04 7.44 7.41 1jaaA42 TRP 3 HZ3 0.00 0.00 0.02 -0.04 7.13 7.11 1jaaA42 TRP 3 HH2 0.00 0.01 0.01 -0.04 7.19 7.17 1jaaA42 GLY 4 H 0.01 0.19 -0.31 -0.55 8.43 7.77 1jaaA42 GLY 4 HA2 0.02 0.07 0.16 -0.51 4.01 3.75 1jaaA42 GLY 4 HA3 0.08 0.12 0.25 -0.51 4.01 3.95 1jaaA42 SER 6 H 0.02 0.24 -0.19 -0.55 8.46 7.98 1jaaA42 SER 6 HA 0.01 -0.08 0.19 -0.75 4.49 3.85 1jaaA42 SER 6 HB2 0.01 0.02 0.06 -0.04 3.95 4.00 1jaaA42 SER 6 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 1jaaA42 GLY 7 H 0.01 0.15 -0.02 -0.55 8.43 8.02 1jaaA42 GLY 7 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 1jaaA42 GLY 7 HA3 0.01 0.14 0.52 -0.51 4.01 4.17 1jaaA42 LYS 8 H 0.01 0.52 -0.09 -0.55 8.42 8.31 1jaaA42 LYS 8 HA 0.01 0.11 0.66 -0.75 4.32 4.36 1jaaA42 LYS 8 HB2 0.01 0.00 0.06 -0.04 1.87 1.90 1jaaA42 LYS 8 HB3 0.01 0.04 0.17 -0.04 1.79 1.97 1jaaA42 LYS 8 HG2 0.01 0.00 -0.01 -0.04 1.46 1.42 1jaaA42 LYS 8 HG3 0.01 0.01 -0.17 -0.04 1.46 1.27 1jaaA42 LYS 8 HD2 0.01 -0.01 0.00 -0.04 1.69 1.64 1jaaA42 LYS 8 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 1jaaA42 LYS 8 HE2 0.01 0.06 -0.18 -0.04 2.99 2.84 1jaaA42 LYS 8 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1jaaA42 LEU 9 H 0.01 0.27 -0.04 -0.55 8.37 8.07 1jaaA42 LEU 9 HA 0.02 -0.00 0.22 -0.75 4.35 3.83 1jaaA42 LEU 9 HB2 0.01 0.03 0.12 -0.04 1.64 1.77 1jaaA42 LEU 9 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.57 1jaaA42 LEU 9 HG 0.02 -0.03 -0.13 -0.04 1.64 1.46 1jaaA42 LEU 9 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 1jaaA42 LEU 9 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1jaaA42 ILE 10 H 0.03 0.30 0.08 -0.55 8.25 8.11 1jaaA42 ILE 10 HA 0.03 0.09 0.61 -0.75 4.18 4.15 1jaaA42 ILE 10 HB 0.02 0.04 -0.19 -0.04 1.89 1.72 1jaaA42 ILE 10 HG12 0.02 0.01 0.02 -0.04 1.49 1.49 1jaaA42 ILE 10 HG13 0.02 -0.08 -0.01 -0.04 1.21 1.10 1jaaA42 ILE 10 HG23 0.03 0.06 0.11 -0.04 0.93 1.09 1jaaA42 ILE 10 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.84 1jaaA42 GLU 11 H 0.05 0.16 -0.13 -0.55 8.60 8.14 1jaaA42 GLU 11 HA 0.14 0.20 0.39 -0.75 4.29 4.26 1jaaA42 GLU 11 HB2 0.09 0.09 0.15 -0.04 2.09 2.37 1jaaA42 GLU 11 HB3 0.15 -0.19 0.12 -0.04 1.99 2.04 1jaaA42 GLU 11 HG2 0.05 0.05 -0.09 -0.04 2.34 2.30 1jaaA42 GLU 11 HG3 0.06 0.05 -0.03 -0.04 2.34 2.37 1jaaA42 THR 12 H 0.08 0.45 -0.20 -0.55 8.28 8.07 1jaaA42 THR 12 HA -0.05 0.16 0.83 -0.75 4.39 4.58 1jaaA42 THR 12 HB -0.01 0.00 0.11 -0.04 4.32 4.38 1jaaA42 THR 12 HG23 -0.07 0.00 -0.04 -0.04 1.22 1.07 1jaaA42 THR 13 H -0.00 0.21 0.12 -0.55 8.28 8.06 1jaaA42 THR 13 HA -0.21 0.05 0.69 -0.75 4.39 4.17 1jaaA42 THR 13 HB -0.10 -0.00 0.08 -0.04 4.32 4.25 1jaaA42 THR 13 HG23 -0.19 0.01 -0.05 -0.04 1.22 0.94 1jaaA42 ALA 14 H 0.59 0.10 -0.02 -0.55 8.40 8.52 1jaaA42 ALA 14 HA 0.12 0.20 0.53 -0.75 4.34 4.44 1jaaA42 ALA 14 HB3 0.14 0.03 -0.17 -0.04 1.41 1.37