============================================================================= 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 29.957 24.447 19.492 -99.200 -91.000 TRP6 5 1.020 30.401 26.447 20.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfzA1 GLY 1 HA2 0.04 -0.07 0.15 -0.51 4.01 3.61 1dfzA1 GLY 1 HA3 0.06 -0.17 0.07 -0.51 4.01 3.46 1dfzA1 CYS 2 H 0.05 0.24 -0.50 -0.55 8.50 7.74 1dfzA1 CYS 2 HA 0.00 0.15 0.76 -0.75 4.58 4.74 1dfzA1 CYS 2 HB2 0.01 0.12 0.18 -0.04 2.97 3.24 1dfzA1 CYS 2 HB3 -0.03 -0.01 0.22 -0.04 2.97 3.11 1dfzA1 GLN 5 H 0.01 0.15 0.11 -0.55 8.47 8.20 1dfzA1 GLN 5 HA 0.13 -0.01 0.08 -0.75 4.36 3.80 1dfzA1 GLN 5 HB2 0.38 -0.01 -0.15 -0.04 2.15 2.33 1dfzA1 GLN 5 HB3 0.41 -0.04 0.07 -0.04 2.02 2.41 1dfzA1 GLN 5 HG2 0.42 -0.03 0.02 -0.04 2.40 2.77 1dfzA1 GLN 5 HG3 0.15 -0.00 0.09 -0.04 2.39 2.58 1dfzA1 GLN 5 HE21 -0.72 0.04 -0.07 -0.04 6.97 6.18 1dfzA1 GLN 5 HE22 -0.42 -0.01 -0.03 -0.04 7.69 7.19 1dfzA1 PRO 6 HA 0.09 0.04 0.57 -0.51 4.44 4.63 1dfzA1 PRO 6 HB2 0.14 0.03 0.01 -0.04 2.28 2.42 1dfzA1 PRO 6 HB3 0.09 0.10 0.07 -0.04 2.02 2.24 1dfzA1 PRO 6 HG2 0.15 -0.02 0.10 -0.04 2.03 2.22 1dfzA1 PRO 6 HG3 0.09 0.09 0.06 -0.04 2.03 2.23 1dfzA1 PRO 6 HD2 0.36 0.11 0.13 -0.04 3.68 4.23 1dfzA1 PRO 6 HD3 0.14 0.17 0.08 -0.04 3.65 4.01 1dfzA1 TRP 7 H 0.55 0.11 -0.03 -0.55 7.97 8.05 1dfzA1 TRP 7 HA 0.00 0.08 0.15 -0.75 4.62 4.09 1dfzA1 TRP 7 HB2 0.00 0.03 0.04 -0.04 3.23 3.26 1dfzA1 TRP 7 HB3 0.00 0.01 0.06 -0.04 3.23 3.26 1dfzA1 TRP 7 HD1 0.00 -0.13 -0.09 -0.04 7.22 6.96 1dfzA1 TRP 7 HE1 0.00 0.01 -0.03 -0.04 10.20 10.14 1dfzA1 TRP 7 HE3 0.00 0.00 0.00 -0.04 7.59 7.55 1dfzA1 TRP 7 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 1dfzA1 TRP 7 HZ3 0.00 -0.00 -0.00 -0.04 7.13 7.09 1dfzA1 TRP 7 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14