============================================================================= 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 30.195 24.586 19.630 -99.200 -91.000 TRP6 5 1.020 30.462 26.195 21.280 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfzA10 GLY 1 HA2 0.03 -0.11 0.07 -0.51 4.01 3.50 1dfzA10 GLY 1 HA3 0.02 -0.06 0.02 -0.51 4.01 3.49 1dfzA10 CYS 2 H -0.00 0.17 -0.63 -0.55 8.50 7.50 1dfzA10 CYS 2 HA -0.02 0.17 0.67 -0.75 4.58 4.64 1dfzA10 CYS 2 HB2 -0.04 0.15 0.18 -0.04 2.97 3.22 1dfzA10 CYS 2 HB3 -0.09 -0.06 0.19 -0.04 2.97 2.97 1dfzA10 GLN 5 H -0.08 0.17 0.12 -0.55 8.47 8.13 1dfzA10 GLN 5 HA 0.05 -0.02 0.11 -0.75 4.36 3.74 1dfzA10 GLN 5 HB2 -0.15 -0.01 -0.13 -0.04 2.15 1.82 1dfzA10 GLN 5 HB3 0.26 -0.04 0.07 -0.04 2.02 2.26 1dfzA10 GLN 5 HG2 0.06 -0.01 0.09 -0.04 2.40 2.50 1dfzA10 GLN 5 HG3 -0.10 -0.00 0.08 -0.04 2.39 2.33 1dfzA10 GLN 5 HE21 -0.19 0.00 0.00 -0.04 6.97 6.74 1dfzA10 GLN 5 HE22 0.20 -0.02 -0.00 -0.04 7.69 7.83 1dfzA10 PRO 6 HA 0.04 0.04 0.46 -0.51 4.44 4.47 1dfzA10 PRO 6 HB2 0.14 0.04 -0.03 -0.04 2.28 2.39 1dfzA10 PRO 6 HB3 0.08 0.11 0.06 -0.04 2.02 2.22 1dfzA10 PRO 6 HG2 0.22 0.01 0.08 -0.04 2.03 2.30 1dfzA10 PRO 6 HG3 0.11 0.09 0.06 -0.04 2.03 2.24 1dfzA10 PRO 6 HD2 0.32 0.11 0.13 -0.04 3.68 4.20 1dfzA10 PRO 6 HD3 0.11 0.17 0.09 -0.04 3.65 3.98 1dfzA10 TRP 7 H 0.52 0.11 -0.07 -0.55 7.97 7.98 1dfzA10 TRP 7 HA 0.00 0.12 0.19 -0.75 4.62 4.17 1dfzA10 TRP 7 HB2 0.00 0.04 0.04 -0.04 3.23 3.26 1dfzA10 TRP 7 HB3 0.00 0.01 0.05 -0.04 3.23 3.24 1dfzA10 TRP 7 HD1 0.00 -0.06 0.01 -0.04 7.22 7.14 1dfzA10 TRP 7 HE1 0.00 0.01 -0.01 -0.04 10.20 10.16 1dfzA10 TRP 7 HE3 0.00 0.01 -0.00 -0.04 7.59 7.56 1dfzA10 TRP 7 HZ2 0.00 0.00 -0.01 -0.04 7.44 7.40 1dfzA10 TRP 7 HZ3 0.00 0.00 -0.00 -0.04 7.13 7.09 1dfzA10 TRP 7 HH2 0.00 -0.00 -0.00 -0.04 7.19 7.14