============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 4 1.040 -1.574 -10.433 23.925 -99.200 -91.000 TRP6 4 1.020 -3.358 -11.348 22.664 -99.200 -91.000 HIS 5 0.900 1.102 -1.420 19.625 -99.200 -91.000 TRP 11 1.040 6.448 -14.054 16.793 -99.200 -91.000 TRP6 11 1.020 6.178 -13.945 14.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dn2E1 ASP 1 HA 0.06 -0.06 0.20 -0.75 4.63 4.07 1dn2E1 ASP 1 HB2 0.08 -0.02 0.11 -0.04 2.71 2.83 1dn2E1 ASP 1 HB3 0.05 -0.01 0.07 -0.04 2.70 2.77 1dn2E1 CYS 2 H 0.12 0.10 0.15 -0.55 8.50 8.32 1dn2E1 CYS 2 HA -0.03 0.32 1.26 -0.75 4.58 5.37 1dn2E1 CYS 2 HB2 0.07 -0.05 -0.03 -0.04 2.97 2.92 1dn2E1 CYS 2 HB3 -0.47 -0.01 0.10 -0.04 2.97 2.55 1dn2E1 ALA 3 H -0.22 0.44 0.39 -0.55 8.40 8.46 1dn2E1 ALA 3 HA 0.13 0.15 0.86 -0.75 4.34 4.73 1dn2E1 ALA 3 HB3 0.04 0.00 0.04 -0.04 1.41 1.46 1dn2E1 TRP 4 H 0.34 0.25 0.17 -0.55 7.97 8.17 1dn2E1 TRP 4 HA 0.08 0.30 1.01 -0.75 4.62 5.25 1dn2E1 TRP 4 HB2 0.03 -0.04 -0.00 -0.04 3.23 3.18 1dn2E1 TRP 4 HB3 0.03 0.00 -0.26 -0.04 3.23 2.97 1dn2E1 TRP 4 HD1 0.03 0.02 -0.21 -0.04 7.22 7.02 1dn2E1 TRP 4 HE1 0.02 0.01 -0.16 -0.04 10.20 10.03 1dn2E1 TRP 4 HE3 0.02 0.20 -0.50 -0.04 7.59 7.27 1dn2E1 TRP 4 HZ2 0.00 -0.00 -0.07 -0.04 7.44 7.33 1dn2E1 TRP 4 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.11 1dn2E1 TRP 4 HH2 -0.00 -0.00 -0.04 -0.04 7.19 7.11 1dn2E1 HIS 5 H 0.27 0.72 0.12 -0.55 8.41 8.97 1dn2E1 HIS 5 HA 0.11 0.15 0.97 -0.75 4.63 5.10 1dn2E1 HIS 5 HB2 0.06 0.01 -0.03 -0.04 3.26 3.26 1dn2E1 HIS 5 HB3 0.07 0.04 0.12 -0.04 3.20 3.39 1dn2E1 HIS 5 HD2 0.04 0.01 -0.05 -0.04 6.97 6.92 1dn2E1 HIS 5 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.73 1dn2E1 LEU 6 H -0.07 0.21 0.07 -0.55 8.37 8.03 1dn2E1 LEU 6 HA -0.08 0.05 0.32 -0.75 4.35 3.88 1dn2E1 LEU 6 HB2 -0.25 0.17 -0.01 -0.04 1.64 1.51 1dn2E1 LEU 6 HB3 -0.12 0.02 0.22 -0.04 1.64 1.72 1dn2E1 LEU 6 HG -0.87 -0.06 -0.12 -0.04 1.64 0.55 1dn2E1 LEU 6 HD13 -0.18 0.01 -0.02 -0.04 0.93 0.70 1dn2E1 LEU 6 HD23 -0.11 0.01 0.05 -0.04 0.89 0.79 1dn2E1 GLY 7 H 0.11 0.06 -0.38 -0.55 8.43 7.66 1dn2E1 GLY 7 HA2 0.04 -0.01 0.24 -0.51 4.01 3.77 1dn2E1 GLY 7 HA3 0.05 0.17 0.52 -0.51 4.01 4.24 1dn2E1 GLU 8 H 0.14 0.49 -0.58 -0.55 8.60 8.11 1dn2E1 GLU 8 HA 0.21 0.06 0.52 -0.75 4.29 4.33 1dn2E1 GLU 8 HB2 0.13 0.22 0.12 -0.04 2.09 2.51 1dn2E1 GLU 8 HB3 0.11 0.06 -0.11 -0.04 1.99 2.01 1dn2E1 GLU 8 HG2 0.09 -0.02 0.04 -0.04 2.34 2.40 1dn2E1 GLU 8 HG3 0.08 0.02 0.01 -0.04 2.34 2.41 1dn2E1 LEU 9 H 0.08 0.13 0.17 -0.55 8.37 8.20 1dn2E1 LEU 9 HA -0.74 0.07 0.54 -0.75 4.35 3.46 1dn2E1 LEU 9 HB2 -0.54 0.01 0.09 -0.04 1.64 1.15 1dn2E1 LEU 9 HB3 -0.20 -0.00 0.12 -0.04 1.64 1.52 1dn2E1 LEU 9 HG -0.38 0.03 -0.42 -0.04 1.64 0.83 1dn2E1 LEU 9 HD13 -1.25 0.02 -0.04 -0.04 0.93 -0.38 1dn2E1 LEU 9 HD23 -0.28 -0.00 -0.08 -0.04 0.89 0.49 1dn2E1 VAL 10 H -0.31 0.58 0.42 -0.55 8.24 8.38 1dn2E1 VAL 10 HA 0.04 0.12 0.71 -0.75 4.13 4.25 1dn2E1 VAL 10 HB -0.01 0.01 0.13 -0.04 2.12 2.21 1dn2E1 VAL 10 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.86 1dn2E1 VAL 10 HG23 0.08 -0.01 -0.13 -0.04 0.95 0.85 1dn2E1 TRP 11 H -0.06 0.26 0.32 -0.55 7.97 7.95 1dn2E1 TRP 11 HA -0.13 0.12 0.63 -0.75 4.62 4.49 1dn2E1 TRP 11 HB2 -0.08 0.05 -0.51 -0.04 3.23 2.64 1dn2E1 TRP 11 HB3 -0.09 -0.04 -0.14 -0.04 3.23 2.92 1dn2E1 TRP 11 HD1 -0.05 -0.04 -0.32 -0.04 7.22 6.77 1dn2E1 TRP 11 HE1 -0.03 -0.01 -0.05 -0.04 10.20 10.06 1dn2E1 TRP 11 HE3 -0.06 0.23 0.11 -0.04 7.59 7.83 1dn2E1 TRP 11 HZ2 -0.03 -0.02 0.01 -0.04 7.44 7.36 1dn2E1 TRP 11 HZ3 -0.04 -0.01 0.03 -0.04 7.13 7.08 1dn2E1 TRP 11 HH2 -0.03 -0.02 0.02 -0.04 7.19 7.11 1dn2E1 CYS 12 H -0.72 0.27 0.17 -0.55 8.50 7.67 1dn2E1 CYS 12 HA -0.03 0.32 1.01 -0.75 4.58 5.13 1dn2E1 CYS 12 HB2 -0.23 -0.06 0.04 -0.04 2.97 2.68 1dn2E1 CYS 12 HB3 -0.09 0.18 -0.06 -0.04 2.97 2.95 1dn2E1 THR 13 H 0.06 0.58 0.16 -0.55 8.28 8.53 1dn2E1 THR 13 HA 0.10 0.13 0.61 -0.75 4.39 4.48 1dn2E1 THR 13 HB 0.07 -0.02 0.08 -0.04 4.32 4.41 1dn2E1 THR 13 HG23 0.16 -0.01 -0.05 -0.04 1.22 1.28