============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 2 1.040 31.967 53.078 22.028 -99.200 -91.000 TRP6 2 1.020 33.258 51.471 23.189 -99.200 -91.000 TRP 7 1.040 27.722 42.611 33.145 -99.200 -91.000 TRP6 7 1.020 29.844 42.058 32.258 -99.200 -91.000 PHE 9 1.000 32.762 44.274 28.609 -99.200 -91.000 HIS 11 0.900 28.330 46.483 24.731 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dkdG1 SER 601 HA -0.04 -0.07 0.15 -0.75 4.49 3.78 1dkdG1 SER 601 HB2 0.08 0.04 -0.01 -0.04 3.95 4.01 1dkdG1 SER 601 HB3 -0.26 -0.25 0.13 -0.04 3.93 3.51 1dkdG1 TRP 602 H -0.34 -0.25 0.15 -0.55 7.97 6.98 1dkdG1 TRP 602 HA -0.10 0.17 0.30 -0.75 4.62 4.24 1dkdG1 TRP 602 HB2 -0.05 0.20 -0.17 -0.04 3.23 3.17 1dkdG1 TRP 602 HB3 -0.08 -0.01 -0.05 -0.04 3.23 3.05 1dkdG1 TRP 602 HD1 -0.02 0.05 -0.17 -0.04 7.22 7.04 1dkdG1 TRP 602 HE1 -0.01 0.00 -0.04 -0.04 10.20 10.11 1dkdG1 TRP 602 HE3 -0.12 0.06 -0.22 -0.04 7.59 7.27 1dkdG1 TRP 602 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.36 1dkdG1 TRP 602 HZ3 -0.12 0.18 -0.41 -0.04 7.13 6.74 1dkdG1 TRP 602 HH2 -0.04 0.02 -0.02 -0.04 7.19 7.11 1dkdG1 MET 603 H -0.16 0.56 0.38 -0.55 8.47 8.70 1dkdG1 MET 603 HA -0.02 0.16 0.68 -0.75 4.52 4.59 1dkdG1 MET 603 HB2 -0.07 -0.03 0.12 -0.04 2.15 2.13 1dkdG1 MET 603 HB3 -0.06 0.09 -0.17 -0.04 2.03 1.85 1dkdG1 MET 603 HG2 -0.24 -0.03 -0.08 -0.04 2.63 2.24 1dkdG1 MET 603 HG3 -0.53 -0.01 -0.25 -0.04 2.56 1.73 1dkdG1 MET 603 HE3 -0.01 -0.00 -0.26 -0.04 2.10 1.79 1dkdG1 THR 604 H -0.08 0.22 0.17 -0.55 8.28 8.05 1dkdG1 THR 604 HA -0.16 0.38 0.93 -0.75 4.39 4.79 1dkdG1 THR 604 HB -0.06 -0.00 -0.02 -0.04 4.32 4.19 1dkdG1 THR 604 HG23 -0.12 0.06 -0.30 -0.04 1.22 0.83 1dkdG1 THR 605 H -0.22 0.28 0.18 -0.55 8.28 7.97 1dkdG1 THR 605 HA -0.03 0.21 0.65 -0.75 4.39 4.47 1dkdG1 THR 605 HB -0.04 0.05 0.16 -0.04 4.32 4.45 1dkdG1 THR 605 HG23 0.05 0.10 0.03 -0.04 1.22 1.36 1dkdG1 PRO 606 HA 0.06 0.12 0.41 -0.51 4.44 4.52 1dkdG1 PRO 606 HB2 0.26 0.01 0.05 -0.04 2.28 2.55 1dkdG1 PRO 606 HB3 0.12 0.05 0.11 -0.04 2.02 2.26 1dkdG1 PRO 606 HG2 0.13 0.05 0.09 -0.04 2.03 2.27 1dkdG1 PRO 606 HG3 0.08 0.08 0.10 -0.04 2.03 2.25 1dkdG1 PRO 606 HD2 0.24 0.08 0.22 -0.04 3.68 4.18 1dkdG1 PRO 606 HD3 0.08 0.19 0.25 -0.04 3.65 4.13 1dkdG1 TRP 607 H 0.06 0.02 -0.37 -0.55 7.97 7.13 1dkdG1 TRP 607 HA 0.04 0.25 0.79 -0.75 4.62 4.95 1dkdG1 TRP 607 HB2 0.05 0.04 0.13 -0.04 3.23 3.41 1dkdG1 TRP 607 HB3 0.03 0.02 0.03 -0.04 3.23 3.28 1dkdG1 TRP 607 HD1 0.04 -0.02 0.02 -0.04 7.22 7.21 1dkdG1 TRP 607 HE1 0.02 0.03 0.01 -0.04 10.20 10.22 1dkdG1 TRP 607 HE3 0.08 0.04 -0.08 -0.04 7.59 7.59 1dkdG1 TRP 607 HZ2 -0.21 0.03 -0.02 -0.04 7.44 7.20 1dkdG1 TRP 607 HZ3 0.04 0.02 -0.05 -0.04 7.13 7.10 1dkdG1 TRP 607 HH2 -0.62 0.02 -0.03 -0.04 7.19 6.52 1dkdG1 GLY 608 H -0.16 0.55 -0.31 -0.55 8.43 7.96 1dkdG1 GLY 608 HA2 -0.08 0.06 0.22 -0.51 4.01 3.70 1dkdG1 GLY 608 HA3 -0.01 0.17 0.64 -0.51 4.01 4.30 1dkdG1 PHE 609 H -0.69 -0.03 -0.04 -0.55 8.34 7.02 1dkdG1 PHE 609 HA -0.29 0.18 0.73 -0.75 4.62 4.48 1dkdG1 PHE 609 HB2 -1.98 -0.00 -0.01 -0.04 3.15 1.12 1dkdG1 PHE 609 HB3 -0.91 -0.08 0.12 -0.04 3.06 2.15 1dkdG1 PHE 609 HD2 -0.01 -0.03 -0.16 -0.04 7.28 7.04 1dkdG1 PHE 609 HE2 0.08 -0.02 -0.05 -0.04 7.38 7.36 1dkdG1 PHE 609 HZ 0.08 -0.02 -0.01 -0.04 7.32 7.33 1dkdG1 LEU 610 H -0.44 0.19 0.23 -0.55 8.37 7.81 1dkdG1 LEU 610 HA -0.10 0.31 0.80 -0.75 4.35 4.60 1dkdG1 LEU 610 HB2 -0.11 0.00 0.05 -0.04 1.64 1.54 1dkdG1 LEU 610 HB3 -0.13 -0.03 0.17 -0.04 1.64 1.60 1dkdG1 LEU 610 HG 0.31 -0.03 -0.23 -0.04 1.64 1.65 1dkdG1 LEU 610 HD13 0.12 0.06 -0.10 -0.04 0.93 0.97 1dkdG1 LEU 610 HD23 -0.23 -0.01 -0.05 -0.04 0.89 0.56 1dkdG1 HIS 611 H -0.15 0.62 0.42 -0.55 8.41 8.75 1dkdG1 HIS 611 HA -0.25 0.11 0.63 -0.75 4.63 4.37 1dkdG1 HIS 611 HB2 -0.07 0.02 0.06 -0.04 3.26 3.24 1dkdG1 HIS 611 HB3 0.13 0.03 -0.34 -0.04 3.20 2.98 1dkdG1 HIS 611 HD2 0.23 -0.01 -0.15 -0.04 6.97 7.00 1dkdG1 HIS 611 HE1 -0.04 -0.02 -0.11 -0.04 7.75 7.54 1dkdG1 PRO 612 HA -1.27 -0.08 0.35 -0.51 4.44 2.93 1dkdG1 PRO 612 HB2 -0.41 0.05 0.10 -0.04 2.28 1.99 1dkdG1 PRO 612 HB3 -0.69 0.07 0.10 -0.04 2.02 1.46 1dkdG1 PRO 612 HG2 -0.50 0.06 0.08 -0.04 2.03 1.63 1dkdG1 PRO 612 HG3 -1.93 0.06 0.06 -0.04 2.03 0.18 1dkdG1 PRO 612 HD2 -0.37 0.13 0.15 -0.04 3.68 3.55 1dkdG1 PRO 612 HD3 -1.01 0.16 0.21 -0.04 3.65 2.98