============================================================================= 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 26.677 22.561 17.398 -99.200 -91.000 TRP6 5 1.020 24.429 23.006 17.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qfbA14 GLY 1 HA2 0.01 -0.04 0.10 -0.51 4.01 3.56 1qfbA14 GLY 1 HA3 0.03 -0.03 0.18 -0.51 4.01 3.68 1qfbA14 CYS 2 H 0.06 0.11 0.00 -0.55 8.50 8.12 1qfbA14 CYS 2 HA 0.22 0.23 0.33 -0.75 4.58 4.61 1qfbA14 CYS 2 HB2 0.09 0.00 0.06 -0.04 2.97 3.08 1qfbA14 CYS 2 HB3 0.15 0.03 0.08 -0.04 2.97 3.19 1qfbA14 GLU 5 H -0.17 0.21 0.17 -0.55 8.60 8.25 1qfbA14 GLU 5 HA -0.53 -0.01 0.21 -0.75 4.29 3.20 1qfbA14 GLU 5 HB2 -2.92 0.07 0.03 -0.04 2.09 -0.76 1qfbA14 GLU 5 HB3 -3.55 -0.21 -0.04 -0.04 1.99 -1.85 1qfbA14 GLU 5 HG2 -1.30 -0.02 0.04 -0.04 2.34 1.01 1qfbA14 GLU 5 HG3 -0.67 0.00 0.08 -0.04 2.34 1.71 1qfbA14 PRO 6 HA -0.02 0.15 0.40 -0.51 4.44 4.46 1qfbA14 PRO 6 HB2 -0.02 0.05 0.08 -0.04 2.28 2.34 1qfbA14 PRO 6 HB3 -0.10 0.04 0.08 -0.04 2.02 2.00 1qfbA14 PRO 6 HG2 -0.14 0.07 -0.05 -0.04 2.03 1.87 1qfbA14 PRO 6 HG3 -0.18 0.06 0.05 -0.04 2.03 1.92 1qfbA14 PRO 6 HD2 -1.02 0.10 0.16 -0.04 3.68 2.88 1qfbA14 PRO 6 HD3 -0.45 0.17 0.19 -0.04 3.65 3.52 1qfbA14 TRP 7 H -0.02 0.11 -0.29 -0.55 7.97 7.22 1qfbA14 TRP 7 HA 0.00 0.18 0.52 -0.75 4.62 4.56 1qfbA14 TRP 7 HB2 0.00 0.04 0.13 -0.04 3.23 3.36 1qfbA14 TRP 7 HB3 0.00 0.00 0.01 -0.04 3.23 3.20 1qfbA14 TRP 7 HD1 0.00 0.00 -0.01 -0.04 7.22 7.17 1qfbA14 TRP 7 HE1 0.00 0.02 -0.02 -0.04 10.20 10.15 1qfbA14 TRP 7 HE3 0.00 -0.06 -0.48 -0.04 7.59 7.00 1qfbA14 TRP 7 HZ2 0.00 0.03 -0.03 -0.04 7.44 7.40 1qfbA14 TRP 7 HZ3 0.00 0.01 -0.29 -0.04 7.13 6.81 1qfbA14 TRP 7 HH2 0.00 0.24 -0.10 -0.04 7.19 7.28 1qfbA14 CYS 8 H 0.52 0.16 -0.69 -0.55 8.50 7.95 1qfbA14 CYS 8 HA 0.01 0.12 0.23 -0.75 4.58 4.18 1qfbA14 CYS 8 HB2 0.16 0.03 0.01 -0.04 2.97 3.13 1qfbA14 CYS 8 HB3 0.10 -0.00 0.01 -0.04 2.97 3.04