============================================================================= 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 4 1.040 3.904 52.838 85.801 -99.200 -91.000 TRP6 4 1.020 2.745 53.378 87.799 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3idjC1 GLU 1 HA -0.01 -0.07 0.15 -0.75 4.29 3.60 3idjC1 GLU 1 HB2 -0.02 -0.10 0.13 -0.04 2.09 2.06 3idjC1 GLU 1 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 3idjC1 GLU 1 HG2 -0.03 0.14 -0.27 -0.04 2.34 2.14 3idjC1 GLU 1 HG3 -0.04 -0.01 -0.01 -0.04 2.34 2.25 3idjC1 LEU 2 H -0.02 0.05 0.10 -0.55 8.37 7.95 3idjC1 LEU 2 HA -0.01 0.06 0.60 -0.75 4.35 4.25 3idjC1 LEU 2 HB2 -0.02 -0.00 0.11 -0.04 1.64 1.68 3idjC1 LEU 2 HB3 -0.01 0.06 0.02 -0.04 1.64 1.67 3idjC1 LEU 2 HG -0.01 -0.04 -0.02 -0.04 1.64 1.53 3idjC1 LEU 2 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.85 3idjC1 LEU 2 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.85 3idjC1 ASP 3 H -0.00 0.04 0.10 -0.55 8.40 7.99 3idjC1 ASP 3 HA -0.05 0.14 0.31 -0.75 4.63 4.28 3idjC1 ASP 3 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 3idjC1 ASP 3 HB3 0.04 -0.07 0.01 -0.04 2.70 2.64 3idjC1 TRP 5 HA 0.00 -0.00 0.30 -0.75 4.62 4.17 3idjC1 TRP 5 HB2 0.00 -0.04 -0.02 -0.04 3.23 3.13 3idjC1 TRP 5 HB3 0.00 -0.01 0.12 -0.04 3.23 3.30 3idjC1 TRP 5 HD1 0.00 -0.02 0.05 -0.04 7.22 7.21 3idjC1 TRP 5 HE1 0.00 -0.00 0.03 -0.04 10.20 10.19 3idjC1 TRP 5 HE3 0.00 0.02 0.04 -0.04 7.59 7.61 3idjC1 TRP 5 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.41 3idjC1 TRP 5 HZ3 0.00 -0.00 0.01 -0.04 7.13 7.10 3idjC1 TRP 5 HH2 0.00 -0.00 0.01 -0.04 7.19 7.15 3idjC1 ALA 6 H 0.03 0.46 -0.96 -0.55 8.40 7.39 3idjC1 ALA 6 HA 0.08 0.00 0.39 -0.75 4.34 4.06 3idjC1 ALA 6 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 3idjC1 SER 7 H 0.04 0.14 0.07 -0.55 8.46 8.17 3idjC1 SER 7 HA 0.03 0.01 0.17 -0.75 4.49 3.94 3idjC1 SER 7 HB2 0.03 0.36 0.54 -0.04 3.95 4.85 3idjC1 SER 7 HB3 0.02 -0.05 0.12 -0.04 3.93 3.98