============================================================================= 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 -15.997 35.098 20.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ihjC1 THR 3 HA -0.02 -0.12 0.20 -0.75 4.39 3.69 1ihjC1 THR 3 HB -0.00 0.00 0.01 -0.04 4.32 4.29 1ihjC1 THR 3 HG23 -0.01 0.00 0.00 -0.04 1.22 1.17 1ihjC1 GLU 4 H -0.09 0.06 0.06 -0.55 8.60 8.09 1ihjC1 GLU 4 HA -0.25 0.15 0.43 -0.75 4.29 3.86 1ihjC1 GLU 4 HB2 -0.23 0.00 0.11 -0.04 2.09 1.93 1ihjC1 GLU 4 HB3 -0.41 -0.05 0.11 -0.04 1.99 1.61 1ihjC1 GLU 4 HG2 -1.99 -0.00 -0.15 -0.04 2.34 0.16 1ihjC1 GLU 4 HG3 -0.55 0.02 0.05 -0.04 2.34 1.82 1ihjC1 PHE 5 H 0.04 0.07 -0.08 -0.55 8.34 7.82 1ihjC1 PHE 5 HA 0.00 0.28 1.11 -0.75 4.62 5.26 1ihjC1 PHE 5 HB2 0.00 -0.03 0.17 -0.04 3.15 3.25 1ihjC1 PHE 5 HB3 0.00 0.02 0.02 -0.04 3.06 3.06 1ihjC1 PHE 5 HD2 0.00 0.01 -0.01 -0.04 7.28 7.24 1ihjC1 PHE 5 HE2 0.00 0.00 -0.03 -0.04 7.38 7.32 1ihjC1 PHE 5 HZ 0.00 0.00 -0.03 -0.04 7.32 7.25 1ihjC1 CYS 6 H 0.04 0.34 0.05 -0.55 8.50 8.38 1ihjC1 CYS 6 HA 0.06 0.17 0.96 -0.75 4.58 5.02 1ihjC1 CYS 6 HB2 0.01 0.06 -0.06 -0.04 2.97 2.94 1ihjC1 CYS 6 HB3 0.02 -0.08 0.01 -0.04 2.97 2.88 1ihjC1 ALA 7 H 0.03 0.10 0.04 -0.55 8.40 8.03 1ihjC1 ALA 7 HA 0.02 0.19 0.46 -0.75 4.34 4.26 1ihjC1 ALA 7 HB3 0.03 0.04 -0.08 -0.04 1.41 1.35