============================================================================= 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. HIS 1 0.900 0.154 10.041 18.753 -99.200 -91.000 HIS 5 0.900 -4.969 15.043 16.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fm6B1 HIS 630 HA 0.01 -0.07 0.20 -0.75 4.63 4.02 1fm6B1 HIS 630 HB2 0.06 -0.08 0.11 -0.04 3.26 3.31 1fm6B1 HIS 630 HB3 0.03 -0.03 0.03 -0.04 3.20 3.19 1fm6B1 HIS 630 HD2 0.01 -0.00 0.02 -0.04 6.97 6.96 1fm6B1 HIS 630 HE1 0.03 0.03 0.00 -0.04 7.75 7.77 1fm6B1 LYS 631 H 0.03 0.13 0.09 -0.55 8.42 8.11 1fm6B1 LYS 631 HA 0.03 0.13 0.38 -0.75 4.32 4.10 1fm6B1 ILE 632 H 0.05 0.10 -0.00 -0.55 8.25 7.85 1fm6B1 ILE 632 HA 0.04 0.09 0.37 -0.75 4.18 3.93 1fm6B1 ILE 632 HB 0.04 -0.07 0.11 -0.04 1.89 1.94 1fm6B1 ILE 632 HG12 0.02 0.04 0.04 -0.04 1.49 1.56 1fm6B1 ILE 632 HG13 0.03 -0.08 0.11 -0.04 1.21 1.23 1fm6B1 ILE 632 HG23 0.02 0.03 -0.12 -0.04 0.93 0.82 1fm6B1 ILE 632 HD13 0.02 0.02 0.02 -0.04 0.88 0.90 1fm6B1 LEU 633 H 0.07 0.08 -0.11 -0.55 8.37 7.85 1fm6B1 LEU 633 HA 0.02 0.05 0.32 -0.75 4.35 3.98 1fm6B1 LEU 633 HB2 0.02 -0.04 0.08 -0.04 1.64 1.66 1fm6B1 LEU 633 HB3 0.05 0.06 0.03 -0.04 1.64 1.74 1fm6B1 LEU 633 HG -0.06 -0.00 -0.01 -0.04 1.64 1.52 1fm6B1 LEU 633 HD13 -0.05 0.02 -0.28 -0.04 0.93 0.58 1fm6B1 LEU 633 HD23 -0.02 -0.00 0.02 -0.04 0.89 0.85 1fm6B1 HIS 634 H 0.18 0.33 -0.36 -0.55 8.41 8.02 1fm6B1 HIS 634 HA 0.02 0.01 0.38 -0.75 4.63 4.29 1fm6B1 HIS 634 HB2 0.08 0.13 0.13 -0.04 3.26 3.56 1fm6B1 HIS 634 HB3 0.04 0.07 0.12 -0.04 3.20 3.39 1fm6B1 HIS 634 HD2 0.02 0.01 -0.36 -0.04 6.97 6.59 1fm6B1 HIS 634 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.70 1fm6B1 ARG 635 H 0.13 0.60 0.04 -0.55 8.46 8.68 1fm6B1 ARG 635 HA 0.13 0.01 0.44 -0.75 4.34 4.16 1fm6B1 ARG 635 HB2 0.07 0.02 0.13 -0.04 1.90 2.08 1fm6B1 ARG 635 HB3 0.05 0.04 0.17 -0.04 1.80 2.02 1fm6B1 ARG 635 HG2 0.03 -0.01 -0.14 -0.04 1.67 1.51 1fm6B1 ARG 635 HG3 0.04 -0.02 0.03 -0.04 1.67 1.67 1fm6B1 ARG 635 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 1fm6B1 ARG 635 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.15 1fm6B1 LEU 636 H 0.03 0.53 -0.10 -0.55 8.37 8.29 1fm6B1 LEU 636 HA 0.01 -0.02 0.37 -0.75 4.35 3.95 1fm6B1 LEU 636 HB2 0.00 0.15 0.07 -0.04 1.64 1.83 1fm6B1 LEU 636 HB3 -0.00 -0.04 0.04 -0.04 1.64 1.60 1fm6B1 LEU 636 HG 0.02 0.09 0.03 -0.04 1.64 1.74 1fm6B1 LEU 636 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.80 1fm6B1 LEU 636 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1fm6B1 LEU 637 H -0.04 0.31 -0.44 -0.55 8.37 7.65 1fm6B1 LEU 637 HA -0.04 0.06 0.56 -0.75 4.35 4.16 1fm6B1 LEU 637 HB2 -0.18 0.15 0.17 -0.04 1.64 1.73 1fm6B1 LEU 637 HB3 -0.12 -0.05 0.01 -0.04 1.64 1.43 1fm6B1 LEU 637 HG -0.06 0.13 0.02 -0.04 1.64 1.69 1fm6B1 LEU 637 HD13 -0.10 -0.04 -0.06 -0.04 0.93 0.70 1fm6B1 LEU 637 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.81 1fm6B1 GLN 638 H -0.04 0.31 -0.10 -0.55 8.47 8.10 1fm6B1 GLN 638 HA -0.03 0.25 0.94 -0.75 4.36 4.76 1fm6B1 GLN 638 HB2 0.00 -0.05 0.15 -0.04 2.15 2.20 1fm6B1 GLN 638 HB3 -0.04 -0.04 0.04 -0.04 2.02 1.93 1fm6B1 GLN 638 HG2 0.02 0.22 0.16 -0.04 2.40 2.75 1fm6B1 GLN 638 HG3 0.04 -0.07 -0.04 -0.04 2.39 2.27 1fm6B1 GLN 638 HE21 0.29 -0.06 -0.04 -0.04 6.97 7.12 1fm6B1 GLN 638 HE22 0.12 -0.03 -0.01 -0.04 7.69 7.73 1fm6B1 GLU 639 H -0.01 0.17 -0.28 -0.55 8.60 7.94 1fm6B1 GLU 639 HA 0.00 0.13 0.44 -0.75 4.29 4.10 1fm6B1 GLU 639 HB2 0.00 -0.03 0.05 -0.04 2.09 2.07 1fm6B1 GLU 639 HB3 0.01 -0.00 0.02 -0.04 1.99 1.98 1fm6B1 GLU 639 HG2 -0.00 0.12 0.01 -0.04 2.34 2.43 1fm6B1 GLU 639 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32