============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 1 0.900 5.203 21.976 26.171 -99.200 -91.000 PHE 3 1.000 8.054 28.042 20.343 -99.200 -91.000 HIS 4 0.900 -0.255 31.140 15.349 -99.200 -91.000 HIS 6 0.900 -1.712 39.469 16.763 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gktB1 HIS 401 H 0.03 0.09 -0.06 -0.55 8.41 7.93 1gktB1 HIS 401 HA -0.02 -0.05 0.18 -0.75 4.63 3.99 1gktB1 HIS 401 HB2 0.08 -0.04 0.11 -0.04 3.26 3.37 1gktB1 HIS 401 HB3 -0.01 -0.00 0.07 -0.04 3.20 3.21 1gktB1 HIS 401 HD2 0.03 -0.01 0.01 -0.04 6.97 6.96 1gktB1 HIS 401 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.70 1gktB1 PRO 402 HA 0.13 0.02 0.31 -0.51 4.44 4.38 1gktB1 PRO 402 HB2 -0.02 0.01 -0.09 -0.04 2.28 2.14 1gktB1 PRO 402 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 1gktB1 PRO 402 HG2 -0.04 -0.00 0.05 -0.04 2.03 2.00 1gktB1 PRO 402 HG3 -0.03 -0.00 0.07 -0.04 2.03 2.03 1gktB1 PRO 402 HD2 -0.04 0.07 0.13 -0.04 3.68 3.79 1gktB1 PRO 402 HD3 -0.07 0.18 0.18 -0.04 3.65 3.90 1gktB1 PHE 403 HA 0.05 0.16 0.79 -0.75 4.62 4.87 1gktB1 PHE 403 HB2 0.03 -0.02 0.13 -0.04 3.15 3.25 1gktB1 PHE 403 HB3 0.04 -0.02 0.01 -0.04 3.06 3.04 1gktB1 PHE 403 HD2 0.03 0.00 0.01 -0.04 7.28 7.29 1gktB1 PHE 403 HE2 0.02 -0.00 0.00 -0.04 7.38 7.36 1gktB1 PHE 403 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 1gktB1 HIS 404 H 0.17 0.14 0.06 -0.55 8.41 8.24 1gktB1 HIS 404 HA 0.05 0.20 0.64 -0.75 4.63 4.76 1gktB1 HIS 404 HB2 -0.00 0.08 -0.48 -0.04 3.26 2.82 1gktB1 HIS 404 HB3 -0.03 -0.01 -0.02 -0.04 3.20 3.09 1gktB1 HIS 404 HD2 -0.06 -0.02 -0.04 -0.04 6.97 6.81 1gktB1 HIS 404 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 1gktB1 ILE 406 H -0.00 0.05 0.10 -0.55 8.25 7.84 1gktB1 ILE 406 HA 0.02 -0.08 0.27 -0.75 4.18 3.64 1gktB1 ILE 406 HB 0.01 -0.08 0.06 -0.04 1.89 1.84 1gktB1 ILE 406 HG12 0.03 0.12 -0.33 -0.04 1.49 1.27 1gktB1 ILE 406 HG13 0.03 -0.05 0.00 -0.04 1.21 1.15 1gktB1 ILE 406 HG23 0.01 -0.03 0.03 -0.04 0.93 0.90 1gktB1 ILE 406 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.78 1gktB1 HIS 407 HA -0.02 0.23 0.50 -0.75 4.63 4.59 1gktB1 HIS 407 HB2 -0.02 0.03 0.08 -0.04 3.26 3.31 1gktB1 HIS 407 HB3 -0.05 0.04 -0.38 -0.04 3.20 2.77 1gktB1 HIS 407 HD2 -0.01 0.00 0.00 -0.04 6.97 6.92 1gktB1 HIS 407 HE1 -0.02 0.00 0.02 -0.04 7.75 7.71