============================================================================= 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 28.200 18.706 19.659 -99.200 -91.000 TRP6 5 1.020 27.222 18.811 21.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfyA9 GLY 1 HA2 -0.03 -0.04 0.20 -0.51 4.01 3.64 1dfyA9 GLY 1 HA3 -0.02 -0.05 0.21 -0.51 4.01 3.65 1dfyA9 CYS 2 H -0.06 0.20 0.06 -0.55 8.50 8.15 1dfyA9 CYS 2 HA -0.07 0.21 2.42 -0.75 4.58 6.38 1dfyA9 CYS 2 HB2 -0.12 0.00 -0.10 -0.04 2.97 2.72 1dfyA9 CYS 2 HB3 -0.13 -0.00 -0.56 -0.04 2.97 2.24 1dfyA9 GLN 5 H -0.12 0.14 0.08 -0.55 8.47 8.03 1dfyA9 GLN 5 HA 0.06 -0.02 0.24 -0.75 4.36 3.88 1dfyA9 GLN 5 HB2 -0.37 0.02 0.05 -0.04 2.15 1.81 1dfyA9 GLN 5 HB3 -0.96 -0.11 -0.10 -0.04 2.02 0.81 1dfyA9 GLN 5 HG2 -0.09 0.01 0.01 -0.04 2.40 2.29 1dfyA9 GLN 5 HG3 0.27 -0.04 0.05 -0.04 2.39 2.63 1dfyA9 GLN 5 HE21 -0.13 -0.06 0.14 -0.04 6.97 6.88 1dfyA9 GLN 5 HE22 -0.03 0.14 0.22 -0.04 7.69 7.98 1dfyA9 PRO 6 HA 0.08 0.08 0.18 -0.51 4.44 4.26 1dfyA9 PRO 6 HB2 0.22 0.05 -0.03 -0.04 2.28 2.48 1dfyA9 PRO 6 HB3 0.12 0.04 0.09 -0.04 2.02 2.23 1dfyA9 PRO 6 HG2 0.34 0.03 0.07 -0.04 2.03 2.44 1dfyA9 PRO 6 HG3 0.16 0.06 0.08 -0.04 2.03 2.30 1dfyA9 PRO 6 HD2 0.56 0.11 0.13 -0.04 3.68 4.43 1dfyA9 PRO 6 HD3 0.18 0.16 0.18 -0.04 3.65 4.13 1dfyA9 TRP 7 H 0.71 0.08 -0.21 -0.55 7.97 8.00 1dfyA9 TRP 7 HA 0.00 0.17 0.47 -0.75 4.62 4.51 1dfyA9 TRP 7 HB2 0.00 0.03 0.02 -0.04 3.23 3.24 1dfyA9 TRP 7 HB3 0.00 -0.03 -0.00 -0.04 3.23 3.16 1dfyA9 TRP 7 HD1 0.00 0.00 -0.00 -0.04 7.22 7.18 1dfyA9 TRP 7 HE1 0.00 0.00 -0.02 -0.04 10.20 10.14 1dfyA9 TRP 7 HE3 0.00 -0.09 -0.04 -0.04 7.59 7.42 1dfyA9 TRP 7 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 1dfyA9 TRP 7 HZ3 0.00 -0.00 -0.00 -0.04 7.13 7.08 1dfyA9 TRP 7 HH2 0.00 0.02 -0.01 -0.04 7.19 7.16