============================================================================= 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 27.693 18.711 19.327 -99.200 -91.000 TRP6 5 1.020 26.834 18.789 21.491 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfyA10 GLY 1 HA2 -0.03 -0.06 0.21 -0.51 4.01 3.62 1dfyA10 GLY 1 HA3 -0.02 -0.04 0.17 -0.51 4.01 3.61 1dfyA10 CYS 2 H -0.05 0.24 0.06 -0.55 8.50 8.20 1dfyA10 CYS 2 HA -0.12 0.16 -1.40 -0.75 4.58 2.46 1dfyA10 CYS 2 HB2 -0.09 -0.02 -0.09 -0.04 2.97 2.73 1dfyA10 CYS 2 HB3 -0.12 -0.01 0.05 -0.04 2.97 2.85 1dfyA10 GLN 5 H -0.17 0.13 0.10 -0.55 8.47 7.98 1dfyA10 GLN 5 HA 0.05 -0.00 0.25 -0.75 4.36 3.90 1dfyA10 GLN 5 HB2 -1.27 -0.15 -0.01 -0.04 2.15 0.67 1dfyA10 GLN 5 HB3 -0.30 0.00 0.06 -0.04 2.02 1.74 1dfyA10 GLN 5 HG2 -0.28 -0.07 0.04 -0.04 2.40 2.05 1dfyA10 GLN 5 HG3 -0.43 -0.00 0.02 -0.04 2.39 1.94 1dfyA10 GLN 5 HE21 0.14 -0.07 0.04 -0.04 6.97 7.04 1dfyA10 GLN 5 HE22 0.07 -0.05 0.06 -0.04 7.69 7.73 1dfyA10 PRO 6 HA 0.09 0.07 0.25 -0.51 4.44 4.34 1dfyA10 PRO 6 HB2 0.21 0.04 -0.02 -0.04 2.28 2.47 1dfyA10 PRO 6 HB3 0.12 0.03 0.12 -0.04 2.02 2.25 1dfyA10 PRO 6 HG2 0.27 0.04 0.04 -0.04 2.03 2.34 1dfyA10 PRO 6 HG3 0.15 0.05 0.07 -0.04 2.03 2.25 1dfyA10 PRO 6 HD2 0.52 0.11 0.15 -0.04 3.68 4.42 1dfyA10 PRO 6 HD3 0.16 0.15 0.17 -0.04 3.65 4.09 1dfyA10 TRP 7 H 0.30 0.04 -0.82 -0.55 7.97 6.95 1dfyA10 TRP 7 HA 0.00 0.20 0.61 -0.75 4.62 4.67 1dfyA10 TRP 7 HB2 0.00 0.02 0.02 -0.04 3.23 3.23 1dfyA10 TRP 7 HB3 0.00 -0.02 -0.19 -0.04 3.23 2.98 1dfyA10 TRP 7 HD1 0.00 -0.00 -0.00 -0.04 7.22 7.18 1dfyA10 TRP 7 HE1 0.00 0.00 -0.01 -0.04 10.20 10.14 1dfyA10 TRP 7 HE3 0.00 -0.13 -0.14 -0.04 7.59 7.29 1dfyA10 TRP 7 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 1dfyA10 TRP 7 HZ3 0.00 -0.00 0.00 -0.04 7.13 7.09 1dfyA10 TRP 7 HH2 0.00 0.04 -0.00 -0.04 7.19 7.18