============================================================================= 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 17.222 51.084 18.290 -99.200 -91.000 PHE 4 1.000 22.660 55.294 16.134 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sozE1 VAL 407 HA -0.20 -0.05 0.19 -0.75 4.13 3.31 1sozE1 VAL 407 HB -0.04 0.00 0.04 -0.04 2.12 2.08 1sozE1 VAL 407 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 1sozE1 VAL 407 HG23 -0.08 -0.01 -0.07 -0.04 0.95 0.75 1sozE1 TYR 408 H -0.39 0.20 0.07 -0.55 8.29 7.62 1sozE1 TYR 408 HA 0.07 0.05 0.51 -0.75 4.56 4.44 1sozE1 TYR 408 HB2 0.22 -0.13 0.01 -0.04 3.06 3.11 1sozE1 TYR 408 HB3 0.10 0.21 0.02 -0.04 2.98 3.27 1sozE1 TYR 408 HD2 0.03 0.06 -0.22 -0.04 7.15 6.98 1sozE1 TYR 408 HE2 0.01 0.02 -0.02 -0.04 6.85 6.81 1sozE1 GLN 409 H 0.16 0.18 0.04 -0.55 8.47 8.32 1sozE1 GLN 409 HA 0.02 0.23 0.89 -0.75 4.36 4.75 1sozE1 GLN 409 HB2 0.01 0.04 0.19 -0.04 2.15 2.34 1sozE1 GLN 409 HB3 -0.01 0.02 -0.07 -0.04 2.02 1.92 1sozE1 GLN 409 HG2 0.06 -0.04 -0.01 -0.04 2.40 2.36 1sozE1 GLN 409 HG3 0.06 0.03 -0.02 -0.04 2.39 2.42 1sozE1 GLN 409 HE21 0.01 0.00 -0.00 -0.04 6.97 6.94 1sozE1 GLN 409 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 1sozE1 PHE 410 H 0.29 0.11 -0.16 -0.55 8.34 8.02 1sozE1 PHE 410 HA 0.04 0.19 0.45 -0.75 4.62 4.54 1sozE1 PHE 410 HB2 0.03 0.05 0.05 -0.04 3.15 3.23 1sozE1 PHE 410 HB3 0.05 -0.03 0.04 -0.04 3.06 3.08 1sozE1 PHE 410 HD2 0.03 -0.01 0.00 -0.04 7.28 7.26 1sozE1 PHE 410 HE2 -0.06 0.01 -0.01 -0.04 7.38 7.29 1sozE1 PHE 410 HZ -0.03 0.01 -0.01 -0.04 7.32 7.25