============================================================================= 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 1 1.040 12.875 66.313 0.999 -99.200 -91.000 TRP6 1 1.020 15.020 66.728 1.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a38P1 TRP 1 HA 0.00 -0.08 0.15 -0.75 4.62 3.94 1a38P1 TRP 1 HB2 0.00 -0.03 0.06 -0.04 3.23 3.22 1a38P1 TRP 1 HB3 0.00 0.01 0.00 -0.04 3.23 3.21 1a38P1 TRP 1 HD1 0.00 -0.25 0.12 -0.04 7.22 7.05 1a38P1 TRP 1 HE1 0.00 -0.02 -0.06 -0.04 10.20 10.08 1a38P1 TRP 1 HE3 0.00 -0.01 0.01 -0.04 7.59 7.55 1a38P1 TRP 1 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.35 1a38P1 TRP 1 HZ3 0.00 -0.01 0.00 -0.04 7.13 7.08 1a38P1 TRP 1 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 1a38P1 LEU 2 H 0.67 0.05 0.05 -0.55 8.37 8.60 1a38P1 LEU 2 HA -0.02 0.23 0.82 -0.75 4.35 4.62 1a38P1 LEU 2 HB2 0.03 -0.08 0.22 -0.04 1.64 1.76 1a38P1 LEU 2 HB3 0.11 0.02 -0.05 -0.04 1.64 1.68 1a38P1 LEU 2 HG 0.08 0.20 -0.15 -0.04 1.64 1.73 1a38P1 LEU 2 HD13 0.06 -0.03 0.06 -0.04 0.93 0.98 1a38P1 LEU 2 HD23 0.35 -0.03 -0.03 -0.04 0.89 1.13 1a38P1 ASP 3 H -0.04 0.14 0.17 -0.55 8.40 8.13 1a38P1 ASP 3 HA -0.20 0.19 0.89 -0.75 4.63 4.75 1a38P1 ASP 3 HB2 -0.08 0.01 0.03 -0.04 2.71 2.62 1a38P1 ASP 3 HB3 -0.04 -0.01 0.02 -0.04 2.70 2.62 1a38P1 LEU 4 H -0.08 0.27 0.19 -0.55 8.37 8.21 1a38P1 LEU 4 HA 0.02 0.12 0.72 -0.75 4.35 4.46 1a38P1 LEU 4 HB2 0.11 0.07 -0.38 -0.04 1.64 1.40 1a38P1 LEU 4 HB3 0.04 -0.00 -0.05 -0.04 1.64 1.59 1a38P1 LEU 4 HG 0.06 -0.04 -0.12 -0.04 1.64 1.50 1a38P1 LEU 4 HD13 0.07 -0.01 0.05 -0.04 0.93 1.00 1a38P1 LEU 4 HD23 0.19 0.00 -0.06 -0.04 0.89 0.98 1a38P1 GLU 5 H 0.02 0.29 0.05 -0.55 8.60 8.42 1a38P1 GLU 5 HA 0.00 0.19 0.33 -0.75 4.29 4.07 1a38P1 GLU 5 HB2 -0.01 0.08 -0.08 -0.04 2.09 2.04 1a38P1 GLU 5 HB3 0.00 -0.00 0.02 -0.04 1.99 1.97 1a38P1 GLU 5 HG2 0.00 -0.01 0.06 -0.04 2.34 2.35 1a38P1 GLU 5 HG3 -0.00 0.03 0.07 -0.04 2.34 2.40