============================================================================= 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 3 0.900 9.774 38.614 48.660 -99.200 -91.000 HIS 7 0.900 16.315 32.510 47.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fm6V1 GLU 628 HA -0.11 -0.02 0.09 -0.75 4.29 3.49 1fm6V1 GLU 628 HB2 -0.12 -0.31 0.16 -0.04 2.09 1.78 1fm6V1 GLU 628 HB3 -0.01 0.04 0.06 -0.04 1.99 2.04 1fm6V1 GLU 628 HG2 -0.05 0.04 0.00 -0.04 2.34 2.30 1fm6V1 GLU 628 HG3 -0.10 0.02 -0.05 -0.04 2.34 2.17 1fm6V1 ARG 629 H -0.27 0.05 0.04 -0.55 8.46 7.72 1fm6V1 ARG 629 HA -0.22 -0.07 0.34 -0.75 4.34 3.64 1fm6V1 ARG 629 HB2 -0.15 0.29 -0.18 -0.04 1.90 1.82 1fm6V1 ARG 629 HB3 -0.13 -0.07 0.18 -0.04 1.80 1.74 1fm6V1 ARG 629 HG2 -0.12 0.02 -0.08 -0.04 1.67 1.45 1fm6V1 ARG 629 HG3 -0.09 0.02 -0.02 -0.04 1.67 1.53 1fm6V1 ARG 629 HD2 -0.11 0.01 -0.03 -0.04 3.22 3.05 1fm6V1 ARG 629 HD3 -0.14 -0.08 -0.05 -0.04 3.22 2.91 1fm6V1 HIS 630 H -0.14 0.18 -0.03 -0.55 8.41 7.88 1fm6V1 HIS 630 HA 0.01 0.20 0.77 -0.75 4.63 4.85 1fm6V1 HIS 630 HB2 0.04 -0.04 0.19 -0.04 3.26 3.41 1fm6V1 HIS 630 HB3 0.02 -0.01 0.09 -0.04 3.20 3.26 1fm6V1 HIS 630 HD2 0.01 0.05 -0.11 -0.04 6.97 6.87 1fm6V1 HIS 630 HE1 0.01 0.04 -0.08 -0.04 7.75 7.68 1fm6V1 LYS 631 H 0.03 0.31 -0.05 -0.55 8.42 8.15 1fm6V1 LYS 631 HA 0.05 0.09 0.38 -0.75 4.32 4.08 1fm6V1 LYS 631 HB2 0.03 -0.03 0.12 -0.04 1.87 1.94 1fm6V1 LYS 631 HB3 0.02 0.07 0.01 -0.04 1.79 1.85 1fm6V1 LYS 631 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.43 1fm6V1 LYS 631 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.36 1fm6V1 LYS 631 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1fm6V1 LYS 631 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1fm6V1 LYS 631 HE2 -0.03 0.00 -0.00 -0.04 2.99 2.92 1fm6V1 LYS 631 HE3 -0.03 0.08 0.01 -0.04 2.99 3.02 1fm6V1 ILE 632 H 0.06 0.14 -0.03 -0.55 8.25 7.87 1fm6V1 ILE 632 HA 0.04 0.11 0.40 -0.75 4.18 3.97 1fm6V1 ILE 632 HB 0.04 -0.02 0.09 -0.04 1.89 1.95 1fm6V1 ILE 632 HG12 0.03 0.06 0.04 -0.04 1.49 1.57 1fm6V1 ILE 632 HG13 0.03 -0.11 0.10 -0.04 1.21 1.20 1fm6V1 ILE 632 HG23 0.02 0.03 -0.06 -0.04 0.93 0.88 1fm6V1 ILE 632 HD13 0.02 0.03 0.03 -0.04 0.88 0.91 1fm6V1 LEU 633 H 0.08 0.06 -0.22 -0.55 8.37 7.75 1fm6V1 LEU 633 HA 0.03 0.08 0.39 -0.75 4.35 4.10 1fm6V1 LEU 633 HB2 0.05 -0.05 0.10 -0.04 1.64 1.69 1fm6V1 LEU 633 HB3 0.10 0.07 0.06 -0.04 1.64 1.83 1fm6V1 LEU 633 HG -0.01 0.01 0.02 -0.04 1.64 1.62 1fm6V1 LEU 633 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.86 1fm6V1 LEU 633 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 1fm6V1 HIS 634 H 0.18 0.54 -0.08 -0.55 8.41 8.51 1fm6V1 HIS 634 HA 0.03 0.05 0.47 -0.75 4.63 4.42 1fm6V1 HIS 634 HB2 0.05 -0.05 0.11 -0.04 3.26 3.33 1fm6V1 HIS 634 HB3 0.03 0.03 0.09 -0.04 3.20 3.30 1fm6V1 HIS 634 HD2 0.02 -0.02 0.01 -0.04 6.97 6.95 1fm6V1 HIS 634 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69 1fm6V1 ARG 635 H 0.11 0.68 -0.08 -0.55 8.46 8.61 1fm6V1 ARG 635 HA 0.08 0.02 0.45 -0.75 4.34 4.13 1fm6V1 ARG 635 HB2 0.07 -0.02 0.10 -0.04 1.90 2.01 1fm6V1 ARG 635 HB3 0.04 0.04 0.18 -0.04 1.80 2.02 1fm6V1 ARG 635 HG2 0.02 0.02 -0.21 -0.04 1.67 1.46 1fm6V1 ARG 635 HG3 0.04 -0.02 0.02 -0.04 1.67 1.66 1fm6V1 ARG 635 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.16 1fm6V1 ARG 635 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1fm6V1 LEU 636 H 0.02 0.51 -0.05 -0.55 8.37 8.30 1fm6V1 LEU 636 HA -0.01 0.02 0.46 -0.75 4.35 4.07 1fm6V1 LEU 636 HB2 0.01 0.11 0.22 -0.04 1.64 1.94 1fm6V1 LEU 636 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 1fm6V1 LEU 636 HG 0.00 -0.01 0.03 -0.04 1.64 1.62 1fm6V1 LEU 636 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 1fm6V1 LEU 636 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1fm6V1 LEU 637 H -0.04 0.55 0.01 -0.55 8.37 8.34 1fm6V1 LEU 637 HA -0.04 0.02 0.41 -0.75 4.35 3.99 1fm6V1 LEU 637 HB2 -0.09 0.08 0.20 -0.04 1.64 1.79 1fm6V1 LEU 637 HB3 -0.09 -0.02 -0.05 -0.04 1.64 1.45 1fm6V1 LEU 637 HG -0.02 -0.01 0.09 -0.04 1.64 1.66 1fm6V1 LEU 637 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.82 1fm6V1 LEU 637 HD23 -0.02 -0.00 0.04 -0.04 0.89 0.87 1fm6V1 GLN 638 H -0.16 0.37 -0.30 -0.55 8.47 7.83 1fm6V1 GLN 638 HA -0.10 0.02 0.47 -0.75 4.36 4.00 1fm6V1 GLN 638 HB2 -0.28 -0.11 0.10 -0.04 2.15 1.83 1fm6V1 GLN 638 HB3 -0.21 0.28 0.19 -0.04 2.02 2.24 1fm6V1 GLN 638 HG2 -0.02 -0.02 -0.11 -0.04 2.40 2.21 1fm6V1 GLN 638 HG3 -0.04 -0.03 0.01 -0.04 2.39 2.29 1fm6V1 GLN 638 HE21 0.13 -0.05 -0.01 -0.04 6.97 7.00 1fm6V1 GLN 638 HE22 0.09 0.01 -0.02 -0.04 7.69 7.73 1fm6V1 GLU 639 H -0.04 0.28 -0.40 -0.55 8.60 7.89 1fm6V1 GLU 639 HA -0.01 -0.11 0.58 -0.75 4.29 3.99 1fm6V1 GLU 639 HB2 -0.01 -0.15 0.13 -0.04 2.09 2.03 1fm6V1 GLU 639 HB3 -0.01 0.18 0.23 -0.04 1.99 2.35 1fm6V1 GLU 639 HG2 -0.01 0.26 -0.00 -0.04 2.34 2.54 1fm6V1 GLU 639 HG3 -0.01 -0.09 -0.24 -0.04 2.34 1.96 1fm6V1 GLY 640 H -0.01 -0.35 0.30 -0.55 8.43 7.83 1fm6V1 GLY 640 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.77 1fm6V1 GLY 640 HA3 -0.01 0.19 0.58 -0.51 4.01 4.25 1fm6V1 SER 641 H -0.01 -0.29 0.28 -0.55 8.46 7.90 1fm6V1 SER 641 HA -0.00 0.19 0.89 -0.75 4.49 4.81 1fm6V1 SER 641 HB2 -0.00 0.03 0.02 -0.04 3.95 3.95 1fm6V1 SER 641 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 1fm6V1 PRO 642 HA 0.00 0.12 0.24 -0.51 4.44 4.29 1fm6V1 PRO 642 HB2 0.00 0.03 0.09 -0.04 2.28 2.36 1fm6V1 PRO 642 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1fm6V1 PRO 642 HG2 0.00 0.09 0.10 -0.04 2.03 2.17 1fm6V1 PRO 642 HG3 0.00 0.08 0.07 -0.04 2.03 2.15 1fm6V1 PRO 642 HD2 -0.00 -0.18 0.31 -0.04 3.68 3.77 1fm6V1 PRO 642 HD3 -0.00 0.25 0.27 -0.04 3.65 4.13