============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 3 1.000 -7.932 -9.047 3.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ihjD1 THR 3 HA -0.06 -0.12 0.22 -0.75 4.39 3.67 1ihjD1 THR 3 HB -0.01 -0.04 0.04 -0.04 4.32 4.26 1ihjD1 THR 3 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.16 1ihjD1 GLU 4 H -0.17 0.03 0.07 -0.55 8.60 7.98 1ihjD1 GLU 4 HA -0.20 0.10 0.53 -0.75 4.29 3.95 1ihjD1 GLU 4 HB2 -0.93 -0.06 0.12 -0.04 2.09 1.18 1ihjD1 GLU 4 HB3 -0.36 0.01 0.09 -0.04 1.99 1.70 1ihjD1 GLU 4 HG2 -0.31 -0.03 0.10 -0.04 2.34 2.06 1ihjD1 GLU 4 HG3 -1.12 0.03 -0.10 -0.04 2.34 1.10 1ihjD1 PHE 5 H -0.19 0.07 0.15 -0.55 8.34 7.81 1ihjD1 PHE 5 HA 0.00 -0.01 0.35 -0.75 4.62 4.21 1ihjD1 PHE 5 HB2 0.00 0.23 0.14 -0.04 3.15 3.48 1ihjD1 PHE 5 HB3 0.00 -0.03 0.13 -0.04 3.06 3.12 1ihjD1 PHE 5 HD2 0.00 0.04 -0.03 -0.04 7.28 7.25 1ihjD1 PHE 5 HE2 0.00 0.00 -0.02 -0.04 7.38 7.33 1ihjD1 PHE 5 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 1ihjD1 CYS 6 H 0.07 0.15 0.10 -0.55 8.50 8.27 1ihjD1 CYS 6 HA 0.06 0.18 0.83 -0.75 4.58 4.90 1ihjD1 CYS 6 HB2 0.02 -0.04 -0.01 -0.04 2.97 2.89 1ihjD1 CYS 6 HB3 0.02 -0.00 0.01 -0.04 2.97 2.96 1ihjD1 ALA 7 H 0.03 0.30 0.02 -0.55 8.40 8.21 1ihjD1 ALA 7 HA 0.02 0.17 0.42 -0.75 4.34 4.20 1ihjD1 ALA 7 HB3 0.03 0.04 -0.08 -0.04 1.41 1.35