============================================================================= 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 1 1.040 31.928 55.897 29.313 -99.200 -91.000 TRP6 1 1.020 34.256 56.282 29.469 -99.200 -91.000 TRP 6 1.040 37.246 65.585 18.577 -99.200 -91.000 TRP6 6 1.020 39.047 64.920 19.951 -99.200 -91.000 PHE 8 1.000 38.872 62.220 24.443 -99.200 -91.000 HIS 10 0.900 32.773 63.133 26.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dkdE1 TRP 602 HA -0.10 -0.05 0.18 -0.75 4.62 3.89 1dkdE1 TRP 602 HB2 -0.07 -0.04 -0.03 -0.04 3.23 3.04 1dkdE1 TRP 602 HB3 -0.11 0.04 -0.20 -0.04 3.23 2.92 1dkdE1 TRP 602 HD1 -0.03 -0.01 -0.01 -0.04 7.22 7.13 1dkdE1 TRP 602 HE1 -0.01 -0.01 -0.02 -0.04 10.20 10.12 1dkdE1 TRP 602 HE3 -0.07 0.02 -0.45 -0.04 7.59 7.05 1dkdE1 TRP 602 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.37 1dkdE1 TRP 602 HZ3 -0.06 0.10 -0.02 -0.04 7.13 7.11 1dkdE1 TRP 602 HH2 -0.01 -0.01 -0.00 -0.04 7.19 7.13 1dkdE1 MET 603 H -0.28 0.75 0.37 -0.55 8.47 8.76 1dkdE1 MET 603 HA -0.06 0.16 0.80 -0.75 4.52 4.67 1dkdE1 MET 603 HB2 -0.50 0.02 0.03 -0.04 2.15 1.65 1dkdE1 MET 603 HB3 -0.13 -0.08 0.08 -0.04 2.03 1.86 1dkdE1 MET 603 HG2 -0.06 0.02 -0.04 -0.04 2.63 2.50 1dkdE1 MET 603 HG3 -0.14 -0.01 -0.02 -0.04 2.56 2.35 1dkdE1 MET 603 HE3 -0.03 0.01 -0.03 -0.04 2.10 2.02 1dkdE1 THR 604 H -0.07 0.18 0.08 -0.55 8.28 7.92 1dkdE1 THR 604 HA -0.08 0.38 0.82 -0.75 4.39 4.76 1dkdE1 THR 604 HB -0.04 -0.04 0.08 -0.04 4.32 4.29 1dkdE1 THR 604 HG23 -0.07 0.06 -0.30 -0.04 1.22 0.86 1dkdE1 THR 605 H -0.08 0.55 0.16 -0.55 8.28 8.37 1dkdE1 THR 605 HA 0.01 0.10 0.36 -0.75 4.39 4.11 1dkdE1 THR 605 HB -0.10 0.03 0.15 -0.04 4.32 4.36 1dkdE1 THR 605 HG23 0.00 0.08 0.07 -0.04 1.22 1.33 1dkdE1 PRO 606 HA 0.06 0.14 0.46 -0.51 4.44 4.60 1dkdE1 PRO 606 HB2 0.21 0.00 0.04 -0.04 2.28 2.50 1dkdE1 PRO 606 HB3 0.11 0.05 0.12 -0.04 2.02 2.26 1dkdE1 PRO 606 HG2 0.12 0.04 0.10 -0.04 2.03 2.25 1dkdE1 PRO 606 HG3 0.08 0.08 0.11 -0.04 2.03 2.26 1dkdE1 PRO 606 HD2 0.25 0.07 0.22 -0.04 3.68 4.17 1dkdE1 PRO 606 HD3 0.09 0.14 0.23 -0.04 3.65 4.07 1dkdE1 TRP 607 H 0.15 0.01 -0.41 -0.55 7.97 7.18 1dkdE1 TRP 607 HA 0.05 0.24 0.74 -0.75 4.62 4.90 1dkdE1 TRP 607 HB2 0.06 0.04 0.14 -0.04 3.23 3.43 1dkdE1 TRP 607 HB3 0.04 0.01 0.02 -0.04 3.23 3.26 1dkdE1 TRP 607 HD1 0.04 -0.02 0.02 -0.04 7.22 7.22 1dkdE1 TRP 607 HE1 -0.01 0.03 0.01 -0.04 10.20 10.18 1dkdE1 TRP 607 HE3 0.11 0.04 -0.04 -0.04 7.59 7.66 1dkdE1 TRP 607 HZ2 -0.26 0.02 -0.02 -0.04 7.44 7.14 1dkdE1 TRP 607 HZ3 0.21 0.02 -0.04 -0.04 7.13 7.28 1dkdE1 TRP 607 HH2 -0.24 0.02 -0.03 -0.04 7.19 6.90 1dkdE1 GLY 608 H -0.11 0.68 -0.53 -0.55 8.43 7.92 1dkdE1 GLY 608 HA2 -0.08 0.08 0.15 -0.51 4.01 3.65 1dkdE1 GLY 608 HA3 -0.03 0.11 0.44 -0.51 4.01 4.02 1dkdE1 PHE 609 H -0.76 -0.03 -0.17 -0.55 8.34 6.84 1dkdE1 PHE 609 HA -0.33 0.13 0.60 -0.75 4.62 4.27 1dkdE1 PHE 609 HB2 -2.13 0.00 -0.00 -0.04 3.15 0.98 1dkdE1 PHE 609 HB3 -0.82 -0.10 0.09 -0.04 3.06 2.19 1dkdE1 PHE 609 HD2 -0.05 -0.03 -0.23 -0.04 7.28 6.93 1dkdE1 PHE 609 HE2 0.08 -0.01 -0.05 -0.04 7.38 7.36 1dkdE1 PHE 609 HZ 0.06 -0.02 -0.01 -0.04 7.32 7.31 1dkdE1 LEU 610 H -0.39 0.16 0.21 -0.55 8.37 7.81 1dkdE1 LEU 610 HA -0.00 0.40 0.83 -0.75 4.35 4.83 1dkdE1 LEU 610 HB2 -0.07 0.01 0.06 -0.04 1.64 1.60 1dkdE1 LEU 610 HB3 -0.05 -0.07 0.18 -0.04 1.64 1.66 1dkdE1 LEU 610 HG 0.43 -0.02 -0.21 -0.04 1.64 1.79 1dkdE1 LEU 610 HD13 0.05 0.08 -0.19 -0.04 0.93 0.84 1dkdE1 LEU 610 HD23 -0.15 -0.02 -0.03 -0.04 0.89 0.65 1dkdE1 HIS 611 H -0.14 0.69 0.34 -0.55 8.41 8.75 1dkdE1 HIS 611 HA -0.25 0.12 0.69 -0.75 4.63 4.43 1dkdE1 HIS 611 HB2 -0.08 0.01 0.05 -0.04 3.26 3.21 1dkdE1 HIS 611 HB3 0.29 -0.01 -0.33 -0.04 3.20 3.10 1dkdE1 HIS 611 HD2 0.13 0.06 -0.16 -0.04 6.97 6.95 1dkdE1 HIS 611 HE1 -0.04 -0.04 -0.09 -0.04 7.75 7.54 1dkdE1 PRO 612 HA -0.74 0.20 0.34 -0.51 4.44 3.73 1dkdE1 PRO 612 HB2 -0.35 0.01 0.09 -0.04 2.28 1.99 1dkdE1 PRO 612 HB3 -0.57 0.06 0.08 -0.04 2.02 1.56 1dkdE1 PRO 612 HG2 -0.67 0.03 0.07 -0.04 2.03 1.42 1dkdE1 PRO 612 HG3 -2.35 0.07 0.03 -0.04 2.03 -0.26 1dkdE1 PRO 612 HD2 -0.35 0.10 0.15 -0.04 3.68 3.53 1dkdE1 PRO 612 HD3 -1.02 0.16 0.21 -0.04 3.65 2.96