============================================================================= 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 11.740 -15.350 2.651 -99.200 -91.000 TRP6 1 1.020 9.515 -14.982 1.950 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zpnH1 TRP 1 HA 0.00 -0.09 0.21 -0.75 4.62 3.98 2zpnH1 TRP 1 HB2 0.00 -0.01 0.06 -0.04 3.23 3.23 2zpnH1 TRP 1 HB3 0.00 -0.01 -0.13 -0.04 3.23 3.06 2zpnH1 TRP 1 HD1 0.00 -0.00 0.01 -0.04 7.22 7.19 2zpnH1 TRP 1 HE1 0.00 -0.00 0.00 -0.04 10.20 10.16 2zpnH1 TRP 1 HE3 0.00 0.01 0.00 -0.04 7.59 7.56 2zpnH1 TRP 1 HZ2 0.00 -0.00 0.00 -0.04 7.44 7.40 2zpnH1 TRP 1 HZ3 0.00 0.00 0.01 -0.04 7.13 7.10 2zpnH1 TRP 1 HH2 0.00 -0.00 0.00 -0.04 7.19 7.15 2zpnH1 GLU 2 H 0.23 0.13 0.07 -0.55 8.60 8.48 2zpnH1 GLU 2 HA 0.10 0.17 0.88 -0.75 4.29 4.70 2zpnH1 GLU 2 HB2 0.06 -0.02 0.07 -0.04 2.09 2.16 2zpnH1 GLU 2 HB3 0.07 -0.03 -0.05 -0.04 1.99 1.94 2zpnH1 GLU 2 HG2 0.05 0.04 0.04 -0.04 2.34 2.42 2zpnH1 GLU 2 HG3 0.03 0.00 -0.04 -0.04 2.34 2.29 2zpnH1 GLU 3 H 0.08 0.19 0.09 -0.55 8.60 8.41 2zpnH1 GLU 3 HA 0.06 0.06 0.60 -0.75 4.29 4.26 2zpnH1 GLU 3 HB2 0.03 0.00 0.05 -0.04 2.09 2.14 2zpnH1 GLU 3 HB3 0.03 -0.03 0.18 -0.04 1.99 2.14 2zpnH1 GLU 3 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.24 2zpnH1 GLU 3 HG3 0.02 0.09 -0.27 -0.04 2.34 2.13 2zpnH1 LEU 4 H 0.05 0.14 0.09 -0.55 8.37 8.10 2zpnH1 LEU 4 HA 0.03 0.20 0.53 -0.75 4.35 4.36 2zpnH1 LEU 4 HB2 0.04 0.00 0.09 -0.04 1.64 1.73 2zpnH1 LEU 4 HB3 0.03 0.01 0.05 -0.04 1.64 1.69 2zpnH1 LEU 4 HG 0.06 0.12 -0.07 -0.04 1.64 1.71 2zpnH1 LEU 4 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 2zpnH1 LEU 4 HD23 0.03 0.01 -0.20 -0.04 0.89 0.69