============================================================================= 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 30.986 23.891 18.503 -99.200 -91.000 TRP6 5 1.020 29.660 25.415 19.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfzA14 GLY 1 HA2 -0.08 -0.14 0.02 -0.51 4.01 3.30 1dfzA14 GLY 1 HA3 -0.06 -0.04 0.02 -0.51 4.01 3.42 1dfzA14 CYS 2 H -0.15 0.23 -0.49 -0.55 8.50 7.55 1dfzA14 CYS 2 HA -0.06 0.16 0.70 -0.75 4.58 4.63 1dfzA14 CYS 2 HB2 -0.09 0.16 -0.06 -0.04 2.97 2.94 1dfzA14 CYS 2 HB3 -0.11 -0.05 0.09 -0.04 2.97 2.86 1dfzA14 GLN 5 H -0.26 0.16 0.11 -0.55 8.47 7.93 1dfzA14 GLN 5 HA -0.34 -0.03 0.12 -0.75 4.36 3.35 1dfzA14 GLN 5 HB2 -1.46 0.08 -0.04 -0.04 2.15 0.70 1dfzA14 GLN 5 HB3 -0.99 -0.05 0.10 -0.04 2.02 1.04 1dfzA14 GLN 5 HG2 -0.31 -0.01 0.10 -0.04 2.40 2.14 1dfzA14 GLN 5 HG3 -0.39 -0.00 0.08 -0.04 2.39 2.04 1dfzA14 GLN 5 HE21 -0.20 0.00 0.04 -0.04 6.97 6.77 1dfzA14 GLN 5 HE22 0.24 -0.02 0.02 -0.04 7.69 7.88 1dfzA14 PRO 6 HA -0.14 0.08 0.26 -0.51 4.44 4.12 1dfzA14 PRO 6 HB2 0.09 0.03 -0.05 -0.04 2.28 2.30 1dfzA14 PRO 6 HB3 -0.03 0.09 0.05 -0.04 2.02 2.10 1dfzA14 PRO 6 HG2 0.08 0.03 0.06 -0.04 2.03 2.16 1dfzA14 PRO 6 HG3 -0.06 0.07 0.06 -0.04 2.03 2.06 1dfzA14 PRO 6 HD2 -1.17 0.10 0.14 -0.04 3.68 2.70 1dfzA14 PRO 6 HD3 -0.35 0.14 0.15 -0.04 3.65 3.54 1dfzA14 TRP 7 H -1.06 0.10 -0.16 -0.55 7.97 6.30 1dfzA14 TRP 7 HA 0.00 0.21 0.44 -0.75 4.62 4.52 1dfzA14 TRP 7 HB2 0.00 0.02 0.03 -0.04 3.23 3.24 1dfzA14 TRP 7 HB3 0.00 0.03 -0.00 -0.04 3.23 3.22 1dfzA14 TRP 7 HD1 0.00 0.02 -0.02 -0.04 7.22 7.19 1dfzA14 TRP 7 HE1 0.00 0.02 0.02 -0.04 10.20 10.20 1dfzA14 TRP 7 HE3 0.00 0.02 -0.01 -0.04 7.59 7.56 1dfzA14 TRP 7 HZ2 0.00 0.01 0.02 -0.04 7.44 7.42 1dfzA14 TRP 7 HZ3 0.00 0.01 -0.00 -0.04 7.13 7.10 1dfzA14 TRP 7 HH2 0.00 0.01 0.01 -0.04 7.19 7.17