============================================================================= 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 28.034 18.612 19.305 -99.200 -91.000 TRP6 5 1.020 27.141 18.573 21.482 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfyA11 GLY 1 HA2 -0.04 -0.08 0.22 -0.51 4.01 3.60 1dfyA11 GLY 1 HA3 -0.02 -0.03 0.15 -0.51 4.01 3.60 1dfyA11 CYS 2 H -0.06 0.12 0.05 -0.55 8.50 8.06 1dfyA11 CYS 2 HA -0.08 0.27 2.98 -0.75 4.58 7.00 1dfyA11 CYS 2 HB2 -0.12 -0.02 -0.10 -0.04 2.97 2.69 1dfyA11 CYS 2 HB3 -0.13 0.01 -0.36 -0.04 2.97 2.45 1dfyA11 GLN 5 H -0.13 0.14 0.08 -0.55 8.47 8.01 1dfyA11 GLN 5 HA 0.04 -0.02 0.23 -0.75 4.36 3.86 1dfyA11 GLN 5 HB2 -0.40 0.02 0.01 -0.04 2.15 1.73 1dfyA11 GLN 5 HB3 -1.01 -0.12 -0.11 -0.04 2.02 0.74 1dfyA11 GLN 5 HG2 -0.13 0.02 -0.01 -0.04 2.40 2.24 1dfyA11 GLN 5 HG3 0.27 -0.05 0.03 -0.04 2.39 2.60 1dfyA11 GLN 5 HE21 0.12 -0.05 0.05 -0.04 6.97 7.04 1dfyA11 GLN 5 HE22 0.04 0.00 0.05 -0.04 7.69 7.74 1dfyA11 PRO 6 HA 0.08 0.08 0.19 -0.51 4.44 4.27 1dfyA11 PRO 6 HB2 0.22 0.05 -0.04 -0.04 2.28 2.47 1dfyA11 PRO 6 HB3 0.12 0.04 0.09 -0.04 2.02 2.23 1dfyA11 PRO 6 HG2 0.35 0.03 0.07 -0.04 2.03 2.44 1dfyA11 PRO 6 HG3 0.17 0.06 0.08 -0.04 2.03 2.30 1dfyA11 PRO 6 HD2 0.56 0.11 0.13 -0.04 3.68 4.44 1dfyA11 PRO 6 HD3 0.18 0.16 0.18 -0.04 3.65 4.13 1dfyA11 TRP 7 H 0.71 0.08 -0.25 -0.55 7.97 7.97 1dfyA11 TRP 7 HA 0.00 0.18 0.48 -0.75 4.62 4.53 1dfyA11 TRP 7 HB2 0.00 0.03 0.02 -0.04 3.23 3.24 1dfyA11 TRP 7 HB3 0.00 -0.03 -0.01 -0.04 3.23 3.15 1dfyA11 TRP 7 HD1 0.00 0.00 -0.00 -0.04 7.22 7.18 1dfyA11 TRP 7 HE1 0.00 0.00 -0.02 -0.04 10.20 10.14 1dfyA11 TRP 7 HE3 0.00 -0.09 -0.04 -0.04 7.59 7.42 1dfyA11 TRP 7 HZ2 0.00 0.01 -0.03 -0.04 7.44 7.38 1dfyA11 TRP 7 HZ3 0.00 0.00 -0.00 -0.04 7.13 7.09 1dfyA11 TRP 7 HH2 0.00 0.03 -0.02 -0.04 7.19 7.16