============================================================================= 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 30.023 21.646 19.633 -99.200 -91.000 TRP6 4 1.020 28.787 23.503 20.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg0A14 CYS 2 HA -0.10 0.00 0.20 -0.75 4.58 3.94 1dg0A14 CYS 2 HB2 -0.06 -0.01 -0.06 -0.04 2.97 2.80 1dg0A14 CYS 2 HB3 -0.09 0.04 -0.26 -0.04 2.97 2.62 1dg0A14 GLN 5 H -0.29 0.34 0.07 -0.55 8.47 8.04 1dg0A14 GLN 5 HA -0.31 -0.02 0.26 -0.75 4.36 3.53 1dg0A14 GLN 5 HB2 -1.12 0.04 0.13 -0.04 2.15 1.15 1dg0A14 GLN 5 HB3 -2.67 -0.12 -0.02 -0.04 2.02 -0.84 1dg0A14 GLN 5 HG2 -1.32 -0.01 0.04 -0.04 2.40 1.07 1dg0A14 GLN 5 HG3 -0.78 -0.01 0.06 -0.04 2.39 1.62 1dg0A14 GLN 5 HE21 -0.41 -0.00 0.09 -0.04 6.97 6.60 1dg0A14 GLN 5 HE22 -0.20 0.01 0.05 -0.04 7.69 7.52 1dg0A14 PRO 6 HA -0.04 0.15 0.33 -0.51 4.44 4.38 1dg0A14 PRO 6 HB2 0.08 0.03 0.13 -0.04 2.28 2.47 1dg0A14 PRO 6 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1dg0A14 PRO 6 HG2 0.15 0.04 0.02 -0.04 2.03 2.20 1dg0A14 PRO 6 HG3 0.07 0.04 0.06 -0.04 2.03 2.16 1dg0A14 PRO 6 HD2 0.34 0.09 0.09 -0.04 3.68 4.16 1dg0A14 PRO 6 HD3 0.03 0.15 0.19 -0.04 3.65 3.98 1dg0A14 TRP 7 H -0.18 0.02 -1.24 -0.55 7.97 6.03 1dg0A14 TRP 7 HA 0.00 0.22 0.63 -0.75 4.62 4.72 1dg0A14 TRP 7 HB2 0.00 0.02 0.01 -0.04 3.23 3.21 1dg0A14 TRP 7 HB3 0.00 -0.02 -0.15 -0.04 3.23 3.02 1dg0A14 TRP 7 HD1 0.00 0.01 -0.00 -0.04 7.22 7.19 1dg0A14 TRP 7 HE1 0.00 0.00 -0.00 -0.04 10.20 10.16 1dg0A14 TRP 7 HE3 0.00 -0.03 -0.09 -0.04 7.59 7.43 1dg0A14 TRP 7 HZ2 0.00 0.00 0.00 -0.04 7.44 7.41 1dg0A14 TRP 7 HZ3 0.00 0.00 0.01 -0.04 7.13 7.10 1dg0A14 TRP 7 HH2 0.00 0.00 0.01 -0.04 7.19 7.16