============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 3 0.840 12.736 12.848 -2.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hl3C1 GLU 266 HA -0.03 -0.08 0.22 -0.75 4.29 3.65 2hl3C1 GLU 266 HB2 0.03 -0.01 0.05 -0.04 2.09 2.12 2hl3C1 GLU 266 HB3 0.06 -0.02 0.08 -0.04 1.99 2.07 2hl3C1 GLU 266 HG2 0.18 -0.00 -0.18 -0.04 2.34 2.30 2hl3C1 GLU 266 HG3 0.05 0.00 -0.01 -0.04 2.34 2.33 2hl3C1 GLU 267 H -0.12 0.21 0.12 -0.55 8.60 8.26 2hl3C1 GLU 267 HA 0.07 0.15 0.92 -0.75 4.29 4.68 2hl3C1 GLU 267 HB2 -0.05 -0.00 0.02 -0.04 2.09 2.01 2hl3C1 GLU 267 HB3 0.00 -0.05 0.00 -0.04 1.99 1.90 2hl3C1 GLU 267 HG2 0.01 0.11 -0.20 -0.04 2.34 2.21 2hl3C1 GLU 267 HG3 -0.02 0.03 -0.24 -0.04 2.34 2.07 2hl3C1 TYR 268 H 0.22 0.15 0.04 -0.55 8.29 8.15 2hl3C1 TYR 268 HA 0.00 0.26 0.65 -0.75 4.56 4.71 2hl3C1 TYR 268 HB2 0.00 0.01 0.05 -0.04 3.06 3.08 2hl3C1 TYR 268 HB3 0.00 0.02 0.07 -0.04 2.98 3.02 2hl3C1 TYR 268 HD2 0.00 -0.03 -0.17 -0.04 7.15 6.91 2hl3C1 TYR 268 HE2 0.00 0.00 -0.10 -0.04 6.85 6.71