============================================================================= 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 28.134 19.083 19.495 -99.200 -91.000 TRP6 5 1.020 27.881 19.458 21.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfyA4 GLY 1 HA2 -0.04 -0.06 0.12 -0.51 4.01 3.51 1dfyA4 GLY 1 HA3 -0.04 -0.02 0.17 -0.51 4.01 3.61 1dfyA4 CYS 2 H -0.06 0.07 0.01 -0.55 8.50 7.97 1dfyA4 CYS 2 HA -0.10 0.23 0.33 -0.75 4.58 4.28 1dfyA4 CYS 2 HB2 -0.09 -0.02 0.07 -0.04 2.97 2.89 1dfyA4 CYS 2 HB3 -0.11 0.02 0.14 -0.04 2.97 2.98 1dfyA4 GLN 5 H -0.19 0.17 0.11 -0.55 8.47 8.01 1dfyA4 GLN 5 HA -0.09 0.01 0.24 -0.75 4.36 3.77 1dfyA4 GLN 5 HB2 -0.78 -0.03 0.04 -0.04 2.15 1.34 1dfyA4 GLN 5 HB3 -1.44 -0.07 -0.02 -0.04 2.02 0.45 1dfyA4 GLN 5 HG2 -0.25 0.06 0.05 -0.04 2.40 2.23 1dfyA4 GLN 5 HG3 -0.45 0.00 -0.00 -0.04 2.39 1.90 1dfyA4 GLN 5 HE21 0.21 -0.04 0.03 -0.04 6.97 7.12 1dfyA4 GLN 5 HE22 0.24 -0.00 0.04 -0.04 7.69 7.92 1dfyA4 PRO 6 HA 0.08 0.08 0.24 -0.51 4.44 4.33 1dfyA4 PRO 6 HB2 0.22 0.04 -0.02 -0.04 2.28 2.48 1dfyA4 PRO 6 HB3 0.12 0.03 0.11 -0.04 2.02 2.25 1dfyA4 PRO 6 HG2 0.38 0.04 0.03 -0.04 2.03 2.44 1dfyA4 PRO 6 HG3 0.17 0.05 0.07 -0.04 2.03 2.28 1dfyA4 PRO 6 HD2 0.43 0.10 0.15 -0.04 3.68 4.31 1dfyA4 PRO 6 HD3 0.13 0.16 0.17 -0.04 3.65 4.06 1dfyA4 TRP 7 H 0.21 0.01 -0.83 -0.55 7.97 6.81 1dfyA4 TRP 7 HA 0.00 0.21 0.62 -0.75 4.62 4.70 1dfyA4 TRP 7 HB2 0.00 0.02 0.02 -0.04 3.23 3.23 1dfyA4 TRP 7 HB3 0.00 -0.01 -0.17 -0.04 3.23 3.01 1dfyA4 TRP 7 HD1 0.00 0.01 -0.00 -0.04 7.22 7.18 1dfyA4 TRP 7 HE1 0.00 0.00 -0.02 -0.04 10.20 10.14 1dfyA4 TRP 7 HE3 0.00 -0.10 -0.11 -0.04 7.59 7.34 1dfyA4 TRP 7 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 1dfyA4 TRP 7 HZ3 0.00 0.00 0.00 -0.04 7.13 7.10 1dfyA4 TRP 7 HH2 0.00 0.02 -0.01 -0.04 7.19 7.16