============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 2 0.900 13.535 13.494 -7.557 -99.200 -91.000 TRP 3 1.040 6.998 12.189 -3.810 -99.200 -91.000 TRP6 3 1.020 5.784 13.846 -2.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i93A14 CYS 2 H 0.01 0.06 0.05 -0.55 8.50 8.07 1i93A14 CYS 2 HA -0.07 -0.12 0.15 -0.75 4.58 3.78 1i93A14 CYS 2 HB2 -0.03 -0.02 -0.05 -0.04 2.97 2.83 1i93A14 CYS 2 HB3 -0.11 -0.01 -0.25 -0.04 2.97 2.56 1i93A14 HIS 3 H -0.54 0.03 0.01 -0.55 8.41 7.37 1i93A14 HIS 3 HA 0.09 0.22 0.82 -0.75 4.63 5.00 1i93A14 HIS 3 HB2 0.11 -0.12 0.16 -0.04 3.26 3.37 1i93A14 HIS 3 HB3 0.06 0.04 -0.02 -0.04 3.20 3.23 1i93A14 HIS 3 HD2 0.05 0.09 -0.50 -0.04 6.97 6.56 1i93A14 HIS 3 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.68 1i93A14 TRP 4 H 0.50 0.12 0.08 -0.55 7.97 8.13 1i93A14 TRP 4 HA 0.03 0.08 0.38 -0.75 4.62 4.35 1i93A14 TRP 4 HB2 0.06 0.03 0.09 -0.04 3.23 3.37 1i93A14 TRP 4 HB3 0.11 -0.01 0.21 -0.04 3.23 3.49 1i93A14 TRP 4 HD1 0.05 0.01 0.07 -0.04 7.22 7.30 1i93A14 TRP 4 HE1 0.02 0.01 -0.02 -0.04 10.20 10.17 1i93A14 TRP 4 HE3 0.01 0.00 -0.13 -0.04 7.59 7.44 1i93A14 TRP 4 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 1i93A14 TRP 4 HZ3 0.00 0.14 0.01 -0.04 7.13 7.24 1i93A14 TRP 4 HH2 0.01 0.02 0.01 -0.04 7.19 7.19 1i93A14 LEU 5 H -0.26 0.63 0.09 -0.55 8.37 8.29 1i93A14 LEU 5 HA -0.29 0.10 0.85 -0.75 4.35 4.26 1i93A14 LEU 5 HB2 -0.19 -0.02 -0.01 -0.04 1.64 1.38 1i93A14 LEU 5 HB3 -0.48 -0.07 -0.15 -0.04 1.64 0.90 1i93A14 LEU 5 HG -0.27 0.47 0.31 -0.04 1.64 2.10 1i93A14 LEU 5 HD13 -0.17 -0.02 -0.07 -0.04 0.93 0.62 1i93A14 LEU 5 HD23 -0.38 -0.08 -0.02 -0.04 0.89 0.37 1i93A14 ARG 6 H -0.37 0.17 0.10 -0.55 8.46 7.81 1i93A14 ARG 6 HA -0.27 0.03 0.31 -0.75 4.34 3.66 1i93A14 ARG 6 HB2 -0.19 -0.02 -0.34 -0.04 1.90 1.30 1i93A14 ARG 6 HB3 -0.17 0.02 0.25 -0.04 1.80 1.86 1i93A14 ARG 6 HG2 -0.12 -0.01 0.08 -0.04 1.67 1.58 1i93A14 ARG 6 HG3 -0.10 0.02 0.03 -0.04 1.67 1.58 1i93A14 ARG 6 HD2 -0.07 0.01 0.04 -0.04 3.22 3.16 1i93A14 ARG 6 HD3 -0.11 0.00 0.10 -0.04 3.22 3.17 1i93A14 GLY 7 H -1.14 0.08 -0.40 -0.55 8.43 6.42 1i93A14 GLY 7 HA2 -0.51 -0.02 0.27 -0.51 4.01 3.24 1i93A14 GLY 7 HA3 -0.20 0.13 0.49 -0.51 4.01 3.92 1i93A14 ASP 8 H -0.27 0.52 -0.68 -0.55 8.40 7.42 1i93A14 ASP 8 HA -0.03 0.01 0.55 -0.75 4.63 4.41 1i93A14 ASP 8 HB2 -0.14 0.16 0.19 -0.04 2.71 2.88 1i93A14 ASP 8 HB3 -0.08 -0.12 0.00 -0.04 2.70 2.47 1i93A14 MET 9 H 0.11 0.23 0.17 -0.55 8.47 8.42 1i93A14 MET 9 HA 0.09 0.19 0.59 -0.75 4.52 4.64 1i93A14 MET 9 HB2 0.24 -0.00 -0.06 -0.04 2.15 2.28 1i93A14 MET 9 HB3 0.53 -0.00 -0.00 -0.04 2.03 2.52 1i93A14 MET 9 HG2 0.15 -0.04 0.10 -0.04 2.63 2.80 1i93A14 MET 9 HG3 0.10 0.05 -0.23 -0.04 2.56 2.43 1i93A14 MET 9 HE3 0.06 0.01 -0.06 -0.04 2.10 2.07 1i93A14 ARG 10 H 0.01 0.01 -0.31 -0.55 8.46 7.62 1i93A14 ARG 10 HA -0.01 0.27 0.75 -0.75 4.34 4.61 1i93A14 ARG 10 HB2 0.01 -0.01 0.16 -0.04 1.90 2.02 1i93A14 ARG 10 HB3 0.03 0.04 -0.08 -0.04 1.80 1.74 1i93A14 ARG 10 HG2 0.03 -0.04 -0.01 -0.04 1.67 1.61 1i93A14 ARG 10 HG3 0.00 0.02 -0.11 -0.04 1.67 1.53 1i93A14 ARG 10 HD2 0.01 0.00 0.05 -0.04 3.22 3.24 1i93A14 ARG 10 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 1i93A14 ARG 11 H -0.08 0.31 -0.46 -0.55 8.46 7.68 1i93A14 ARG 11 HA -0.05 0.10 0.52 -0.75 4.34 4.16 1i93A14 ARG 11 HB2 -0.11 0.14 0.09 -0.04 1.90 1.97 1i93A14 ARG 11 HB3 -0.11 -0.02 0.20 -0.04 1.80 1.83 1i93A14 ARG 11 HG2 -0.06 -0.01 0.01 -0.04 1.67 1.57 1i93A14 ARG 11 HG3 -0.09 0.01 0.04 -0.04 1.67 1.60 1i93A14 ARG 11 HD2 -0.07 -0.04 -0.00 -0.04 3.22 3.08 1i93A14 ARG 11 HD3 -0.06 0.03 -0.10 -0.04 3.22 3.05 1i93A14 CYS 12 H -0.03 0.37 -0.02 -0.55 8.50 8.27 1i93A14 CYS 12 HA -0.03 0.18 0.52 -0.75 4.58 4.50 1i93A14 CYS 12 HB2 -0.01 0.04 0.06 -0.04 2.97 3.01 1i93A14 CYS 12 HB3 -0.01 0.01 0.03 -0.04 2.97 2.96