============================================================================= 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. TRP 1 1.040 -34.446 33.275 -28.397 -99.200 -91.000 TRP6 1 1.020 -32.527 34.170 -27.325 -99.200 -91.000 HIS 3 0.900 -43.222 36.375 -34.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qljE1 TRP 702 HA 0.02 -0.08 0.20 -0.75 4.62 4.00 2qljE1 TRP 702 HB2 0.02 -0.03 0.09 -0.04 3.23 3.26 2qljE1 TRP 702 HB3 0.02 0.04 -0.03 -0.04 3.23 3.22 2qljE1 TRP 702 HD1 0.02 0.02 0.02 -0.04 7.22 7.24 2qljE1 TRP 702 HE1 0.01 -0.01 0.01 -0.04 10.20 10.17 2qljE1 TRP 702 HE3 0.01 0.00 0.03 -0.04 7.59 7.58 2qljE1 TRP 702 HZ2 0.00 -0.00 0.01 -0.04 7.44 7.41 2qljE1 TRP 702 HZ3 0.00 -0.00 0.01 -0.04 7.13 7.10 2qljE1 TRP 702 HH2 0.00 -0.00 0.01 -0.04 7.19 7.16 2qljE1 GLU 703 H 0.14 0.03 0.06 -0.55 8.60 8.29 2qljE1 GLU 703 HA 0.18 0.18 0.77 -0.75 4.29 4.66 2qljE1 GLU 703 HB2 0.02 -0.00 0.04 -0.04 2.09 2.10 2qljE1 GLU 703 HB3 0.00 -0.03 0.15 -0.04 1.99 2.07 2qljE1 GLU 703 HG2 0.04 0.08 -0.16 -0.04 2.34 2.26 2qljE1 GLU 703 HG3 0.02 -0.03 -0.05 -0.04 2.34 2.24 2qljE1 HIS 704 H -0.13 0.23 0.04 -0.55 8.41 8.01 2qljE1 HIS 704 HA 0.05 0.23 0.56 -0.75 4.63 4.71 2qljE1 HIS 704 HB2 0.03 0.01 0.05 -0.04 3.26 3.31 2qljE1 HIS 704 HB3 0.04 0.12 -0.21 -0.04 3.20 3.10 2qljE1 HIS 704 HD2 0.02 0.00 0.01 -0.04 6.97 6.96 2qljE1 HIS 704 HE1 0.02 0.02 0.00 -0.04 7.75 7.75