============================================================================= 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 30.133 21.450 19.541 -99.200 -91.000 TRP6 4 1.020 29.067 23.409 20.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg0A4 CYS 2 HA -0.11 -0.03 9.72 -0.75 4.58 13.41 1dg0A4 CYS 2 HB2 -0.07 0.00 -0.04 -0.04 2.97 2.82 1dg0A4 CYS 2 HB3 -0.12 0.04 -0.40 -0.04 2.97 2.45 1dg0A4 GLN 5 H -0.28 0.26 0.06 -0.55 8.47 7.95 1dg0A4 GLN 5 HA -0.30 0.00 0.25 -0.75 4.36 3.56 1dg0A4 GLN 5 HB2 -1.08 0.03 0.12 -0.04 2.15 1.17 1dg0A4 GLN 5 HB3 -2.72 -0.10 -0.03 -0.04 2.02 -0.87 1dg0A4 GLN 5 HG2 -1.26 0.00 0.03 -0.04 2.40 1.13 1dg0A4 GLN 5 HG3 -0.75 0.00 0.06 -0.04 2.39 1.65 1dg0A4 GLN 5 HE21 -0.15 -0.00 0.06 -0.04 6.97 6.84 1dg0A4 GLN 5 HE22 -0.12 0.01 0.04 -0.04 7.69 7.58 1dg0A4 PRO 6 HA -0.03 0.13 0.26 -0.51 4.44 4.29 1dg0A4 PRO 6 HB2 0.09 0.04 0.15 -0.04 2.28 2.52 1dg0A4 PRO 6 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1dg0A4 PRO 6 HG2 0.16 0.04 0.03 -0.04 2.03 2.22 1dg0A4 PRO 6 HG3 0.07 0.04 0.07 -0.04 2.03 2.17 1dg0A4 PRO 6 HD2 0.40 0.10 0.06 -0.04 3.68 4.21 1dg0A4 PRO 6 HD3 0.05 0.13 0.19 -0.04 3.65 3.98 1dg0A4 TRP 7 H -0.21 0.10 -1.31 -0.55 7.97 6.01 1dg0A4 TRP 7 HA 0.00 0.20 0.58 -0.75 4.62 4.65 1dg0A4 TRP 7 HB2 0.00 0.02 0.01 -0.04 3.23 3.22 1dg0A4 TRP 7 HB3 0.00 -0.01 -0.18 -0.04 3.23 3.00 1dg0A4 TRP 7 HD1 0.00 0.01 -0.00 -0.04 7.22 7.19 1dg0A4 TRP 7 HE1 0.00 0.00 -0.01 -0.04 10.20 10.15 1dg0A4 TRP 7 HE3 0.00 -0.03 -0.15 -0.04 7.59 7.38 1dg0A4 TRP 7 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.41 1dg0A4 TRP 7 HZ3 0.00 0.01 -0.00 -0.04 7.13 7.09 1dg0A4 TRP 7 HH2 0.00 0.01 0.01 -0.04 7.19 7.16