============================================================================= 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. TYR 3 0.840 47.994 52.149 49.065 -99.200 -91.000 TYR 4 0.840 42.416 45.810 48.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qllB1 GLY 281 HA2 -0.02 -0.06 0.20 -0.51 4.01 3.63 2qllB1 GLY 281 HA3 -0.02 -0.04 0.12 -0.51 4.01 3.57 2qllB1 PRO 282 HA -0.01 -0.02 0.33 -0.51 4.44 4.23 2qllB1 PRO 282 HB2 -0.43 -0.02 -0.04 -0.04 2.28 1.75 2qllB1 PRO 282 HB3 -0.06 0.00 0.05 -0.04 2.02 1.98 2qllB1 PRO 282 HG2 -0.10 0.01 0.05 -0.04 2.03 1.96 2qllB1 PRO 282 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 2qllB1 PRO 282 HD2 -0.07 0.12 0.04 -0.04 3.68 3.73 2qllB1 PRO 282 HD3 -0.03 0.13 0.18 -0.04 3.65 3.89 2qllB1 TYR 283 H 0.07 0.15 0.09 -0.55 8.29 8.04 2qllB1 TYR 283 HA -0.14 0.14 0.82 -0.75 4.56 4.63 2qllB1 TYR 283 HB2 -0.04 0.12 0.03 -0.04 3.06 3.13 2qllB1 TYR 283 HB3 -0.01 -0.06 0.19 -0.04 2.98 3.06 2qllB1 TYR 283 HD2 -0.01 -0.02 0.01 -0.04 7.15 7.09 2qllB1 TYR 283 HE2 0.00 -0.06 -0.02 -0.04 6.85 6.74 2qllB1 TYR 284 H -0.36 0.14 -0.07 -0.55 8.29 7.45 2qllB1 TYR 284 HA -0.11 0.15 0.36 -0.75 4.56 4.21 2qllB1 TYR 284 HB2 -0.16 0.02 0.06 -0.04 3.06 2.94 2qllB1 TYR 284 HB3 -0.10 0.02 0.05 -0.04 2.98 2.91 2qllB1 TYR 284 HD2 -0.05 0.02 -0.11 -0.04 7.15 6.98 2qllB1 TYR 284 HE2 -0.02 0.00 -0.05 -0.04 6.85 6.75