============================================================================= 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 26.097 24.097 18.167 -99.200 -91.000 TRP6 5 1.020 23.816 23.916 18.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qfbA6 GLY 1 HA2 0.07 -0.04 0.16 -0.51 4.01 3.69 1qfbA6 GLY 1 HA3 0.12 -0.04 0.18 -0.51 4.01 3.75 1qfbA6 CYS 2 H 0.06 0.21 0.01 -0.55 8.50 8.23 1qfbA6 CYS 2 HA 0.25 0.19 -0.06 -0.75 4.58 4.21 1qfbA6 CYS 2 HB2 0.04 -0.00 0.05 -0.04 2.97 3.01 1qfbA6 CYS 2 HB3 0.10 -0.01 0.12 -0.04 2.97 3.14 1qfbA6 GLU 5 H -0.13 0.23 0.18 -0.55 8.60 8.33 1qfbA6 GLU 5 HA -0.52 -0.01 0.23 -0.75 4.29 3.23 1qfbA6 GLU 5 HB2 -2.99 0.08 0.06 -0.04 2.09 -0.81 1qfbA6 GLU 5 HB3 -3.43 -0.13 -0.02 -0.04 1.99 -1.63 1qfbA6 GLU 5 HG2 -0.55 0.00 0.08 -0.04 2.34 1.83 1qfbA6 GLU 5 HG3 -0.71 0.02 0.04 -0.04 2.34 1.65 1qfbA6 PRO 6 HA 0.02 0.12 0.23 -0.51 4.44 4.30 1qfbA6 PRO 6 HB2 -0.00 0.05 0.07 -0.04 2.28 2.36 1qfbA6 PRO 6 HB3 -0.08 0.03 0.09 -0.04 2.02 2.03 1qfbA6 PRO 6 HG2 -0.09 0.07 -0.06 -0.04 2.03 1.91 1qfbA6 PRO 6 HG3 -0.16 0.06 0.05 -0.04 2.03 1.94 1qfbA6 PRO 6 HD2 -0.94 0.12 0.13 -0.04 3.68 2.96 1qfbA6 PRO 6 HD3 -0.42 0.16 0.21 -0.04 3.65 3.56 1qfbA6 TRP 7 H 0.17 0.08 -0.45 -0.55 7.97 7.22 1qfbA6 TRP 7 HA 0.00 0.18 0.60 -0.75 4.62 4.65 1qfbA6 TRP 7 HB2 0.00 0.04 0.11 -0.04 3.23 3.34 1qfbA6 TRP 7 HB3 0.00 -0.01 0.01 -0.04 3.23 3.18 1qfbA6 TRP 7 HD1 0.00 -0.00 -0.02 -0.04 7.22 7.16 1qfbA6 TRP 7 HE1 0.00 0.01 -0.03 -0.04 10.20 10.14 1qfbA6 TRP 7 HE3 0.00 -0.19 -0.33 -0.04 7.59 7.03 1qfbA6 TRP 7 HZ2 0.00 0.01 -0.03 -0.04 7.44 7.38 1qfbA6 TRP 7 HZ3 0.00 -0.00 -0.03 -0.04 7.13 7.05 1qfbA6 TRP 7 HH2 0.00 0.40 -0.04 -0.04 7.19 7.51 1qfbA6 CYS 8 H 0.65 0.22 -0.41 -0.55 8.50 8.41 1qfbA6 CYS 8 HA -0.09 0.20 0.51 -0.75 4.58 4.44 1qfbA6 CYS 8 HB2 0.39 0.04 0.02 -0.04 2.97 3.38 1qfbA6 CYS 8 HB3 0.16 0.00 0.07 -0.04 2.97 3.17