============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 2 0.840 0.943 -34.209 6.922 -99.200 -91.000 TYR 3 0.840 1.095 -31.134 15.217 -99.200 -91.000 PHE 4 1.000 -1.562 -39.149 12.537 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gdsB1 VAL 407 HA -0.29 -0.08 0.20 -0.75 4.13 3.20 3gdsB1 VAL 407 HB -0.13 -0.02 -0.01 -0.04 2.12 1.92 3gdsB1 VAL 407 HG13 -0.53 -0.01 -0.15 -0.04 0.97 0.24 3gdsB1 VAL 407 HG23 -0.09 -0.00 0.02 -0.04 0.95 0.84 3gdsB1 TYR 408 H -0.16 0.14 0.08 -0.55 8.29 7.80 3gdsB1 TYR 408 HA 0.02 0.20 0.97 -0.75 4.56 4.99 3gdsB1 TYR 408 HB2 0.14 -0.04 0.08 -0.04 3.06 3.20 3gdsB1 TYR 408 HB3 0.19 0.02 -0.04 -0.04 2.98 3.10 3gdsB1 TYR 408 HD2 0.03 -0.01 -0.02 -0.04 7.15 7.12 3gdsB1 TYR 408 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.76 3gdsB1 TYR 409 H 0.30 0.24 0.12 -0.55 8.29 8.40 3gdsB1 TYR 409 HA -0.03 0.13 0.94 -0.75 4.56 4.83 3gdsB1 TYR 409 HB2 0.06 0.02 0.10 -0.04 3.06 3.20 3gdsB1 TYR 409 HB3 0.01 -0.01 -0.01 -0.04 2.98 2.93 3gdsB1 TYR 409 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.07 3gdsB1 TYR 409 HE2 -0.02 0.03 -0.08 -0.04 6.85 6.74 3gdsB1 PHE 410 H -0.26 0.12 0.04 -0.55 8.34 7.69 3gdsB1 PHE 410 HA 0.08 0.14 0.27 -0.75 4.62 4.36 3gdsB1 PHE 410 HB2 0.03 0.00 0.05 -0.04 3.15 3.20 3gdsB1 PHE 410 HB3 0.06 0.16 -0.10 -0.04 3.06 3.14 3gdsB1 PHE 410 HD2 0.04 -0.02 -0.30 -0.04 7.28 6.96 3gdsB1 PHE 410 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 3gdsB1 PHE 410 HZ -0.01 0.00 -0.02 -0.04 7.32 7.24