============================================================================= 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 30.101 21.316 19.648 -99.200 -91.000 TRP6 4 1.020 29.006 23.200 20.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg0A6 CYS 2 HA -0.11 0.01 0.10 -0.75 4.58 3.83 1dg0A6 CYS 2 HB2 -0.07 -0.01 -0.06 -0.04 2.97 2.79 1dg0A6 CYS 2 HB3 -0.12 0.06 -0.27 -0.04 2.97 2.60 1dg0A6 GLN 5 H -0.28 0.33 0.05 -0.55 8.47 8.02 1dg0A6 GLN 5 HA -0.30 -0.02 0.25 -0.75 4.36 3.54 1dg0A6 GLN 5 HB2 -1.10 0.04 0.13 -0.04 2.15 1.17 1dg0A6 GLN 5 HB3 -2.68 -0.12 -0.01 -0.04 2.02 -0.84 1dg0A6 GLN 5 HG2 -1.00 -0.01 0.04 -0.04 2.40 1.40 1dg0A6 GLN 5 HG3 -0.66 -0.01 0.06 -0.04 2.39 1.73 1dg0A6 GLN 5 HE21 -0.36 0.02 0.10 -0.04 6.97 6.69 1dg0A6 GLN 5 HE22 -0.17 0.01 0.05 -0.04 7.69 7.55 1dg0A6 PRO 6 HA -0.06 0.14 0.25 -0.51 4.44 4.25 1dg0A6 PRO 6 HB2 0.07 0.03 0.10 -0.04 2.28 2.44 1dg0A6 PRO 6 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1dg0A6 PRO 6 HG2 0.13 0.03 0.03 -0.04 2.03 2.18 1dg0A6 PRO 6 HG3 0.05 0.04 0.07 -0.04 2.03 2.15 1dg0A6 PRO 6 HD2 0.30 0.09 0.09 -0.04 3.68 4.11 1dg0A6 PRO 6 HD3 0.02 0.15 0.20 -0.04 3.65 3.97 1dg0A6 TRP 7 H -0.18 0.01 -1.20 -0.55 7.97 6.05 1dg0A6 TRP 7 HA 0.00 0.23 0.68 -0.75 4.62 4.78 1dg0A6 TRP 7 HB2 0.00 0.02 0.01 -0.04 3.23 3.21 1dg0A6 TRP 7 HB3 0.00 -0.02 -0.12 -0.04 3.23 3.05 1dg0A6 TRP 7 HD1 0.00 0.01 -0.00 -0.04 7.22 7.19 1dg0A6 TRP 7 HE1 0.00 -0.00 -0.00 -0.04 10.20 10.15 1dg0A6 TRP 7 HE3 0.00 -0.03 -0.08 -0.04 7.59 7.44 1dg0A6 TRP 7 HZ2 0.00 0.00 0.00 -0.04 7.44 7.41 1dg0A6 TRP 7 HZ3 0.00 0.00 0.01 -0.04 7.13 7.10 1dg0A6 TRP 7 HH2 0.00 0.00 0.01 -0.04 7.19 7.16