============================================================================= 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 2 0.840 0.961 -33.499 6.501 -99.200 -91.000 PHE 4 1.000 -1.489 -38.928 12.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gcoB1 VAL 407 HA -0.09 -0.03 0.16 -0.75 4.13 3.41 3gcoB1 VAL 407 HB -0.33 -0.01 -0.03 -0.04 2.12 1.71 3gcoB1 VAL 407 HG13 -0.09 -0.00 0.03 -0.04 0.97 0.87 3gcoB1 VAL 407 HG23 -0.39 -0.01 -0.01 -0.04 0.95 0.50 3gcoB1 TYR 408 H 0.15 0.19 0.08 -0.55 8.29 8.16 3gcoB1 TYR 408 HA 0.07 0.11 0.80 -0.75 4.56 4.78 3gcoB1 TYR 408 HB2 0.20 -0.02 0.10 -0.04 3.06 3.30 3gcoB1 TYR 408 HB3 0.19 0.01 -0.03 -0.04 2.98 3.11 3gcoB1 TYR 408 HD2 0.06 0.02 0.02 -0.04 7.15 7.21 3gcoB1 TYR 408 HE2 0.03 -0.00 -0.02 -0.04 6.85 6.81 3gcoB1 GLN 409 H 0.14 0.20 0.16 -0.55 8.47 8.43 3gcoB1 GLN 409 HA -0.10 0.14 0.93 -0.75 4.36 4.59 3gcoB1 GLN 409 HB2 0.03 0.01 0.11 -0.04 2.15 2.26 3gcoB1 GLN 409 HB3 -0.01 -0.02 -0.03 -0.04 2.02 1.91 3gcoB1 GLN 409 HG2 -0.05 0.01 -0.07 -0.04 2.40 2.25 3gcoB1 GLN 409 HG3 -0.01 0.06 -0.25 -0.04 2.39 2.14 3gcoB1 GLN 409 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 3gcoB1 GLN 409 HE22 -0.03 0.02 -0.06 -0.04 7.69 7.58 3gcoB1 PHE 410 H -0.43 0.13 0.04 -0.55 8.34 7.53 3gcoB1 PHE 410 HA 0.02 0.16 0.37 -0.75 4.62 4.42 3gcoB1 PHE 410 HB2 0.01 0.00 0.04 -0.04 3.15 3.17 3gcoB1 PHE 410 HB3 0.03 0.12 -0.17 -0.04 3.06 2.99 3gcoB1 PHE 410 HD2 0.03 -0.01 -0.23 -0.04 7.28 7.03 3gcoB1 PHE 410 HE2 0.02 0.01 -0.04 -0.04 7.38 7.33 3gcoB1 PHE 410 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.27