============================================================================= 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 26.780 19.897 21.981 -99.200 -91.000 TRP6 5 1.020 24.502 19.523 21.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qfbA4 GLY 1 HA2 0.03 -0.03 0.11 -0.51 4.01 3.60 1qfbA4 GLY 1 HA3 0.06 -0.03 0.17 -0.51 4.01 3.70 1qfbA4 CYS 2 H 0.06 0.15 0.01 -0.55 8.50 8.17 1qfbA4 CYS 2 HA 0.23 0.25 -0.03 -0.75 4.58 4.28 1qfbA4 CYS 2 HB2 0.05 -0.01 0.04 -0.04 2.97 3.02 1qfbA4 CYS 2 HB3 0.11 0.00 0.10 -0.04 2.97 3.15 1qfbA4 GLU 5 H -0.08 0.21 0.19 -0.55 8.60 8.38 1qfbA4 GLU 5 HA -0.47 -0.01 0.23 -0.75 4.29 3.28 1qfbA4 GLU 5 HB2 -3.29 0.08 0.04 -0.04 2.09 -1.12 1qfbA4 GLU 5 HB3 -2.96 -0.10 -0.03 -0.04 1.99 -1.14 1qfbA4 GLU 5 HG2 -0.54 0.00 0.08 -0.04 2.34 1.84 1qfbA4 GLU 5 HG3 -0.81 0.03 0.04 -0.04 2.34 1.56 1qfbA4 PRO 6 HA 0.04 0.11 0.28 -0.51 4.44 4.36 1qfbA4 PRO 6 HB2 0.00 0.05 0.12 -0.04 2.28 2.41 1qfbA4 PRO 6 HB3 -0.06 0.03 0.10 -0.04 2.02 2.04 1qfbA4 PRO 6 HG2 -0.09 0.07 -0.15 -0.04 2.03 1.83 1qfbA4 PRO 6 HG3 -0.15 0.06 0.03 -0.04 2.03 1.93 1qfbA4 PRO 6 HD2 -0.82 0.13 0.11 -0.04 3.68 3.07 1qfbA4 PRO 6 HD3 -0.36 0.15 0.20 -0.04 3.65 3.60 1qfbA4 TRP 7 H 0.38 0.09 -0.73 -0.55 7.97 7.17 1qfbA4 TRP 7 HA 0.00 0.22 0.81 -0.75 4.62 4.90 1qfbA4 TRP 7 HB2 0.00 0.04 0.10 -0.04 3.23 3.33 1qfbA4 TRP 7 HB3 0.00 -0.01 -0.09 -0.04 3.23 3.10 1qfbA4 TRP 7 HD1 0.00 -0.01 -0.03 -0.04 7.22 7.14 1qfbA4 TRP 7 HE1 0.00 0.00 -0.04 -0.04 10.20 10.13 1qfbA4 TRP 7 HE3 0.00 -0.14 -0.34 -0.04 7.59 7.06 1qfbA4 TRP 7 HZ2 0.00 0.02 -0.03 -0.04 7.44 7.39 1qfbA4 TRP 7 HZ3 0.00 -0.02 -0.16 -0.04 7.13 6.91 1qfbA4 TRP 7 HH2 0.00 0.40 -0.03 -0.04 7.19 7.52 1qfbA4 CYS 8 H 0.58 0.20 -0.26 -0.55 8.50 8.47 1qfbA4 CYS 8 HA -0.13 0.09 0.14 -0.75 4.58 3.92 1qfbA4 CYS 8 HB2 0.15 0.01 0.03 -0.04 2.97 3.13 1qfbA4 CYS 8 HB3 0.07 -0.00 0.03 -0.04 2.97 3.02