============================================================================= 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 27.524 18.466 19.998 -99.200 -91.000 TRP6 5 1.020 27.050 19.013 22.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfyA3 GLY 1 HA2 -0.06 -0.07 0.19 -0.51 4.01 3.55 1dfyA3 GLY 1 HA3 -0.05 -0.03 0.14 -0.51 4.01 3.57 1dfyA3 CYS 2 H -0.08 0.15 0.02 -0.55 8.50 8.04 1dfyA3 CYS 2 HA -0.13 0.24 0.45 -0.75 4.58 4.38 1dfyA3 CYS 2 HB2 -0.10 -0.01 0.04 -0.04 2.97 2.85 1dfyA3 CYS 2 HB3 -0.15 0.02 -0.01 -0.04 2.97 2.79 1dfyA3 GLN 5 H -0.18 0.17 0.13 -0.55 8.47 8.05 1dfyA3 GLN 5 HA -0.02 -0.01 0.24 -0.75 4.36 3.81 1dfyA3 GLN 5 HB2 -1.12 -0.12 -0.05 -0.04 2.15 0.82 1dfyA3 GLN 5 HB3 -0.42 -0.02 0.05 -0.04 2.02 1.59 1dfyA3 GLN 5 HG2 -0.29 0.09 0.15 -0.04 2.40 2.31 1dfyA3 GLN 5 HG3 -0.43 0.04 0.03 -0.04 2.39 1.98 1dfyA3 GLN 5 HE21 -0.08 0.16 0.13 -0.04 6.97 7.14 1dfyA3 GLN 5 HE22 -0.01 -0.06 0.06 -0.04 7.69 7.63 1dfyA3 PRO 6 HA 0.07 0.08 0.26 -0.51 4.44 4.34 1dfyA3 PRO 6 HB2 0.21 0.05 -0.05 -0.04 2.28 2.45 1dfyA3 PRO 6 HB3 0.12 0.03 0.11 -0.04 2.02 2.23 1dfyA3 PRO 6 HG2 0.35 0.04 0.04 -0.04 2.03 2.42 1dfyA3 PRO 6 HG3 0.16 0.05 0.07 -0.04 2.03 2.28 1dfyA3 PRO 6 HD2 0.49 0.11 0.15 -0.04 3.68 4.39 1dfyA3 PRO 6 HD3 0.15 0.15 0.17 -0.04 3.65 4.08 1dfyA3 TRP 7 H 0.34 0.05 -0.58 -0.55 7.97 7.24 1dfyA3 TRP 7 HA 0.00 0.21 0.60 -0.75 4.62 4.67 1dfyA3 TRP 7 HB2 0.00 0.02 0.01 -0.04 3.23 3.22 1dfyA3 TRP 7 HB3 0.00 -0.02 -0.13 -0.04 3.23 3.04 1dfyA3 TRP 7 HD1 0.00 0.00 -0.01 -0.04 7.22 7.17 1dfyA3 TRP 7 HE1 0.00 0.01 -0.02 -0.04 10.20 10.14 1dfyA3 TRP 7 HE3 0.00 -0.11 -0.06 -0.04 7.59 7.39 1dfyA3 TRP 7 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.40 1dfyA3 TRP 7 HZ3 0.00 -0.01 0.01 -0.04 7.13 7.09 1dfyA3 TRP 7 HH2 0.00 0.02 -0.00 -0.04 7.19 7.17