============================================================================= 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 5 1.040 29.898 24.554 19.760 -99.200 -91.000 TRP6 5 1.020 29.737 25.884 21.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfzA4 GLY 1 HA2 0.01 -0.09 0.09 -0.51 4.01 3.51 1dfzA4 GLY 1 HA3 0.00 -0.05 -0.01 -0.51 4.01 3.43 1dfzA4 CYS 2 H -0.04 0.15 -0.75 -0.55 8.50 7.30 1dfzA4 CYS 2 HA -0.04 0.17 0.67 -0.75 4.58 4.63 1dfzA4 CYS 2 HB2 -0.04 0.08 0.02 -0.04 2.97 2.99 1dfzA4 CYS 2 HB3 -0.12 0.00 0.11 -0.04 2.97 2.92 1dfzA4 GLN 5 H -0.22 0.16 0.10 -0.55 8.47 7.96 1dfzA4 GLN 5 HA -0.03 -0.02 0.10 -0.75 4.36 3.66 1dfzA4 GLN 5 HB2 -0.79 0.11 -0.01 -0.04 2.15 1.42 1dfzA4 GLN 5 HB3 0.12 -0.07 0.08 -0.04 2.02 2.11 1dfzA4 GLN 5 HG2 0.15 -0.03 0.05 -0.04 2.40 2.53 1dfzA4 GLN 5 HG3 -0.02 -0.00 0.11 -0.04 2.39 2.44 1dfzA4 GLN 5 HE21 -0.16 -0.01 0.01 -0.04 6.97 6.76 1dfzA4 GLN 5 HE22 -0.04 -0.02 0.03 -0.04 7.69 7.62 1dfzA4 PRO 6 HA 0.03 0.05 0.46 -0.51 4.44 4.47 1dfzA4 PRO 6 HB2 0.18 0.00 -0.03 -0.04 2.28 2.39 1dfzA4 PRO 6 HB3 0.08 0.08 0.05 -0.04 2.02 2.19 1dfzA4 PRO 6 HG2 0.12 0.04 0.06 -0.04 2.03 2.21 1dfzA4 PRO 6 HG3 0.06 0.10 0.06 -0.04 2.03 2.21 1dfzA4 PRO 6 HD2 0.19 0.09 0.16 -0.04 3.68 4.08 1dfzA4 PRO 6 HD3 0.06 0.17 0.07 -0.04 3.65 3.91 1dfzA4 TRP 7 H 0.30 0.08 -0.31 -0.55 7.97 7.50 1dfzA4 TRP 7 HA 0.00 0.21 0.43 -0.75 4.62 4.50 1dfzA4 TRP 7 HB2 0.00 0.03 0.03 -0.04 3.23 3.25 1dfzA4 TRP 7 HB3 0.00 0.01 -0.02 -0.04 3.23 3.18 1dfzA4 TRP 7 HD1 0.00 -0.04 0.01 -0.04 7.22 7.15 1dfzA4 TRP 7 HE1 0.00 0.01 0.02 -0.04 10.20 10.19 1dfzA4 TRP 7 HE3 0.00 0.01 0.01 -0.04 7.59 7.57 1dfzA4 TRP 7 HZ2 0.00 0.00 0.01 -0.04 7.44 7.41 1dfzA4 TRP 7 HZ3 0.00 0.00 0.00 -0.04 7.13 7.09 1dfzA4 TRP 7 HH2 0.00 0.00 0.00 -0.04 7.19 7.15