============================================================================= 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. PHE 2 1.000 24.669 60.115 31.302 -99.200 -91.000 TYR 3 0.840 34.840 64.126 30.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yboD1 GLU 3 HA -0.07 -0.03 0.21 -0.75 4.29 3.64 1yboD1 GLU 3 HB2 0.05 -0.01 0.05 -0.04 2.09 2.14 1yboD1 GLU 3 HB3 0.18 -0.06 0.07 -0.04 1.99 2.13 1yboD1 GLU 3 HG2 0.10 -0.01 -0.16 -0.04 2.34 2.23 1yboD1 GLU 3 HG3 -0.19 -0.00 -0.05 -0.04 2.34 2.06 1yboD1 PHE 4 H 0.27 0.17 0.10 -0.55 8.34 8.33 1yboD1 PHE 4 HA 0.06 0.17 0.93 -0.75 4.62 5.02 1yboD1 PHE 4 HB2 0.03 -0.03 0.08 -0.04 3.15 3.19 1yboD1 PHE 4 HB3 0.03 0.02 -0.08 -0.04 3.06 2.98 1yboD1 PHE 4 HD2 0.02 -0.01 -0.05 -0.04 7.28 7.19 1yboD1 PHE 4 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.30 1yboD1 PHE 4 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.24 1yboD1 TYR 5 H 0.21 0.21 0.09 -0.55 8.29 8.24 1yboD1 TYR 5 HA 0.05 0.07 0.77 -0.75 4.56 4.70 1yboD1 TYR 5 HB2 0.01 0.05 -0.06 -0.04 3.06 3.02 1yboD1 TYR 5 HB3 0.01 0.02 0.11 -0.04 2.98 3.09 1yboD1 TYR 5 HD2 0.01 -0.03 0.01 -0.04 7.15 7.10 1yboD1 TYR 5 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.78 1yboD1 ALA 6 H 0.20 0.16 0.06 -0.55 8.40 8.27 1yboD1 ALA 6 HA -0.09 0.23 0.62 -0.75 4.34 4.35 1yboD1 ALA 6 HB3 0.02 0.02 0.04 -0.04 1.41 1.45