============================================================================= 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 4.766 8.669 5.425 -99.200 -91.000 TRP6 2 1.020 2.461 8.264 5.700 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jaaA12 ILE 2 H -0.03 0.19 0.02 -0.55 8.25 7.88 1jaaA12 ILE 2 HA -0.22 -0.13 0.24 -0.75 4.18 3.32 1jaaA12 ILE 2 HB -0.02 0.04 0.08 -0.04 1.89 1.94 1jaaA12 ILE 2 HG12 -0.07 0.03 0.04 -0.04 1.49 1.45 1jaaA12 ILE 2 HG13 -0.05 0.01 0.01 -0.04 1.21 1.14 1jaaA12 ILE 2 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1jaaA12 ILE 2 HD13 -0.12 -0.01 0.01 -0.04 0.88 0.73 1jaaA12 TRP 3 H -0.26 0.15 0.11 -0.55 7.97 7.42 1jaaA12 TRP 3 HA 0.00 0.14 0.51 -0.75 4.62 4.52 1jaaA12 TRP 3 HB2 0.00 -0.01 0.02 -0.04 3.23 3.20 1jaaA12 TRP 3 HB3 0.00 0.05 0.05 -0.04 3.23 3.29 1jaaA12 TRP 3 HD1 0.00 0.00 -0.06 -0.04 7.22 7.12 1jaaA12 TRP 3 HE1 0.00 0.00 -0.01 -0.04 10.20 10.15 1jaaA12 TRP 3 HE3 0.00 0.02 -0.02 -0.04 7.59 7.55 1jaaA12 TRP 3 HZ2 0.00 0.12 -0.02 -0.04 7.44 7.49 1jaaA12 TRP 3 HZ3 0.00 0.04 -0.01 -0.04 7.13 7.12 1jaaA12 TRP 3 HH2 0.00 -0.05 -0.17 -0.04 7.19 6.92 1jaaA12 GLY 4 H 0.13 -0.01 -0.16 -0.55 8.43 7.84 1jaaA12 GLY 4 HA2 0.07 0.05 0.11 -0.51 4.01 3.73 1jaaA12 GLY 4 HA3 0.09 0.23 0.57 -0.51 4.01 4.39 1jaaA12 SER 6 H 0.03 0.18 0.06 -0.55 8.46 8.18 1jaaA12 SER 6 HA 0.01 -0.09 0.17 -0.75 4.49 3.82 1jaaA12 SER 6 HB2 0.02 -0.00 -0.01 -0.04 3.95 3.92 1jaaA12 SER 6 HB3 0.02 0.03 0.01 -0.04 3.93 3.94 1jaaA12 GLY 7 H 0.00 0.14 -0.03 -0.55 8.43 8.00 1jaaA12 GLY 7 HA2 0.00 0.04 0.36 -0.51 4.01 3.90 1jaaA12 GLY 7 HA3 0.01 0.16 0.61 -0.51 4.01 4.29 1jaaA12 LYS 8 H 0.01 0.41 -0.19 -0.55 8.42 8.10 1jaaA12 LYS 8 HA 0.00 0.13 0.60 -0.75 4.32 4.29 1jaaA12 LYS 8 HB2 0.01 0.02 0.06 -0.04 1.87 1.92 1jaaA12 LYS 8 HB3 0.02 0.03 0.14 -0.04 1.79 1.94 1jaaA12 LYS 8 HG2 0.01 -0.02 -0.15 -0.04 1.46 1.26 1jaaA12 LYS 8 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 1jaaA12 LYS 8 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1jaaA12 LYS 8 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1jaaA12 LYS 8 HE2 0.04 0.01 0.02 -0.04 2.99 3.02 1jaaA12 LYS 8 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.96 1jaaA12 LEU 9 H -0.01 0.36 -0.04 -0.55 8.37 8.14 1jaaA12 LEU 9 HA -0.03 0.04 0.38 -0.75 4.35 3.98 1jaaA12 LEU 9 HB2 -0.03 0.05 0.16 -0.04 1.64 1.78 1jaaA12 LEU 9 HB3 -0.05 -0.01 0.05 -0.04 1.64 1.59 1jaaA12 LEU 9 HG -0.01 -0.04 -0.18 -0.04 1.64 1.37 1jaaA12 LEU 9 HD13 -0.02 0.02 0.01 -0.04 0.93 0.90 1jaaA12 LEU 9 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.77 1jaaA12 ILE 10 H -0.05 0.41 0.01 -0.55 8.25 8.07 1jaaA12 ILE 10 HA -0.11 0.09 0.53 -0.75 4.18 3.93 1jaaA12 ILE 10 HB -0.03 0.09 -0.24 -0.04 1.89 1.68 1jaaA12 ILE 10 HG12 0.00 0.06 -0.01 -0.04 1.49 1.51 1jaaA12 ILE 10 HG13 -0.03 -0.16 -0.32 -0.04 1.21 0.66 1jaaA12 ILE 10 HG23 0.03 0.02 -0.05 -0.04 0.93 0.90 1jaaA12 ILE 10 HD13 -0.04 0.01 0.03 -0.04 0.88 0.83 1jaaA12 GLU 11 H -0.28 0.20 -0.09 -0.55 8.60 7.90 1jaaA12 GLU 11 HA -1.18 0.21 0.63 -0.75 4.29 3.20 1jaaA12 GLU 11 HB2 -0.46 0.10 0.15 -0.04 2.09 1.84 1jaaA12 GLU 11 HB3 -0.81 -0.22 0.24 -0.04 1.99 1.16 1jaaA12 GLU 11 HG2 -0.18 0.02 -0.06 -0.04 2.34 2.08 1jaaA12 GLU 11 HG3 -0.17 -0.02 0.03 -0.04 2.34 2.13 1jaaA12 THR 12 H -0.54 0.16 -0.57 -0.55 8.28 6.78 1jaaA12 THR 12 HA -0.25 0.17 0.64 -0.75 4.39 4.20 1jaaA12 THR 12 HB -0.13 -0.08 0.01 -0.04 4.32 4.07 1jaaA12 THR 12 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.12 1jaaA12 THR 13 H -0.05 0.13 -0.02 -0.55 8.28 7.79 1jaaA12 THR 13 HA 0.15 0.21 0.81 -0.75 4.39 4.79 1jaaA12 THR 13 HB 0.02 -0.01 0.16 -0.04 4.32 4.44 1jaaA12 THR 13 HG23 0.05 0.01 -0.02 -0.04 1.22 1.22 1jaaA12 ALA 14 H 0.28 0.26 -0.15 -0.55 8.40 8.24 1jaaA12 ALA 14 HA 0.09 0.16 0.45 -0.75 4.34 4.29 1jaaA12 ALA 14 HB3 0.27 0.06 0.03 -0.04 1.41 1.73