============================================================================= 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 13.555 31.380 -15.782 -99.200 -91.000 TRP 3 1.040 8.959 26.137 -11.793 -99.200 -91.000 TRP6 3 1.020 9.531 24.859 -13.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i93A1 CYS 2 H 0.16 0.19 0.00 -0.55 8.50 8.30 1i93A1 CYS 2 HA 0.06 -0.06 0.09 -0.75 4.58 3.91 1i93A1 CYS 2 HB2 0.07 0.01 0.03 -0.04 2.97 3.03 1i93A1 CYS 2 HB3 0.09 0.10 -0.02 -0.04 2.97 3.10 1i93A1 HIS 3 H -0.10 0.21 -0.05 -0.55 8.41 7.93 1i93A1 HIS 3 HA 0.08 0.14 0.80 -0.75 4.63 4.90 1i93A1 HIS 3 HB2 0.07 -0.03 0.14 -0.04 3.26 3.40 1i93A1 HIS 3 HB3 0.06 0.16 -0.10 -0.04 3.20 3.28 1i93A1 HIS 3 HD2 0.05 0.00 -0.01 -0.04 6.97 6.97 1i93A1 HIS 3 HE1 0.09 0.01 0.03 -0.04 7.75 7.83 1i93A1 TRP 4 H 0.17 0.24 -0.22 -0.55 7.97 7.62 1i93A1 TRP 4 HA -0.10 0.21 0.83 -0.75 4.62 4.81 1i93A1 TRP 4 HB2 -0.17 0.02 -0.08 -0.04 3.23 2.97 1i93A1 TRP 4 HB3 -0.07 0.03 0.08 -0.04 3.23 3.23 1i93A1 TRP 4 HD1 -0.04 0.01 0.07 -0.04 7.22 7.22 1i93A1 TRP 4 HE1 -0.02 0.02 0.03 -0.04 10.20 10.18 1i93A1 TRP 4 HE3 -0.10 0.08 0.09 -0.04 7.59 7.62 1i93A1 TRP 4 HZ2 -0.02 0.02 0.01 -0.04 7.44 7.41 1i93A1 TRP 4 HZ3 -0.02 0.03 0.01 -0.04 7.13 7.11 1i93A1 TRP 4 HH2 -0.01 0.02 0.00 -0.04 7.19 7.16 1i93A1 LEU 5 H -0.03 0.16 -0.32 -0.55 8.37 7.63 1i93A1 LEU 5 HA -0.26 0.31 0.83 -0.75 4.35 4.47 1i93A1 LEU 5 HB2 -0.03 -0.08 -0.05 -0.04 1.64 1.44 1i93A1 LEU 5 HB3 -0.07 0.06 0.10 -0.04 1.64 1.69 1i93A1 LEU 5 HG 0.01 -0.20 -0.46 -0.04 1.64 0.96 1i93A1 LEU 5 HD13 0.01 0.02 -0.16 -0.04 0.93 0.76 1i93A1 LEU 5 HD23 -0.04 0.07 -0.07 -0.04 0.89 0.81 1i93A1 ARG 6 H -0.59 0.22 -0.26 -0.55 8.46 7.29 1i93A1 ARG 6 HA -0.29 0.06 0.27 -0.75 4.34 3.62 1i93A1 ARG 6 HB2 -0.20 -0.02 -0.64 -0.04 1.90 1.01 1i93A1 ARG 6 HB3 -0.13 0.05 0.13 -0.04 1.80 1.82 1i93A1 ARG 6 HG2 -0.15 0.02 -0.01 -0.04 1.67 1.49 1i93A1 ARG 6 HG3 -0.20 0.02 0.05 -0.04 1.67 1.50 1i93A1 ARG 6 HD2 -0.56 -0.02 -0.01 -0.04 3.22 2.58 1i93A1 ARG 6 HD3 -0.30 -0.00 -0.10 -0.04 3.22 2.77 1i93A1 GLY 7 H -0.08 -0.14 -0.65 -0.55 8.43 7.01 1i93A1 GLY 7 HA2 0.02 -0.01 0.23 -0.51 4.01 3.74 1i93A1 GLY 7 HA3 -0.02 0.14 0.60 -0.51 4.01 4.22 1i93A1 ASP 8 H -0.05 0.09 -0.23 -0.55 8.40 7.67 1i93A1 ASP 8 HA -0.02 0.16 0.49 -0.75 4.63 4.51 1i93A1 ASP 8 HB2 -0.04 -0.05 0.12 -0.04 2.71 2.70 1i93A1 ASP 8 HB3 -0.03 -0.21 0.18 -0.04 2.70 2.61 1i93A1 MET 9 H -0.01 0.14 0.08 -0.55 8.47 8.14 1i93A1 MET 9 HA 0.01 0.14 0.47 -0.75 4.52 4.38 1i93A1 MET 9 HB2 0.00 -0.00 0.25 -0.04 2.15 2.35 1i93A1 MET 9 HB3 0.01 -0.02 0.16 -0.04 2.03 2.13 1i93A1 MET 9 HG2 0.00 0.06 0.03 -0.04 2.63 2.67 1i93A1 MET 9 HG3 -0.00 -0.02 0.05 -0.04 2.56 2.54 1i93A1 MET 9 HE3 0.00 -0.00 0.04 -0.04 2.10 2.10 1i93A1 ARG 10 H 0.03 0.49 0.11 -0.55 8.46 8.54 1i93A1 ARG 10 HA 0.06 0.08 0.50 -0.75 4.34 4.23 1i93A1 ARG 10 HB2 0.17 0.04 0.18 -0.04 1.90 2.25 1i93A1 ARG 10 HB3 0.10 -0.14 -0.01 -0.04 1.80 1.71 1i93A1 ARG 10 HG2 0.04 0.15 0.06 -0.04 1.67 1.89 1i93A1 ARG 10 HG3 0.04 0.03 -0.02 -0.04 1.67 1.68 1i93A1 ARG 10 HD2 0.05 -0.00 0.03 -0.04 3.22 3.26 1i93A1 ARG 10 HD3 0.11 -0.04 0.03 -0.04 3.22 3.27 1i93A1 ARG 11 H 0.03 0.33 -0.52 -0.55 8.46 7.74 1i93A1 ARG 11 HA 0.02 0.12 0.48 -0.75 4.34 4.21 1i93A1 ARG 11 HB2 0.02 -0.05 0.11 -0.04 1.90 1.94 1i93A1 ARG 11 HB3 0.02 0.02 -0.02 -0.04 1.80 1.77 1i93A1 ARG 11 HG2 0.01 0.05 -0.05 -0.04 1.67 1.65 1i93A1 ARG 11 HG3 0.01 -0.08 -0.12 -0.04 1.67 1.44 1i93A1 ARG 11 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 1i93A1 ARG 11 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1i93A1 CYS 12 H 0.03 0.05 -0.02 -0.55 8.50 8.01 1i93A1 CYS 12 HA 0.03 0.01 0.18 -0.75 4.58 4.04 1i93A1 CYS 12 HB2 0.06 0.09 -0.34 -0.04 2.97 2.73 1i93A1 CYS 12 HB3 0.05 0.22 -0.02 -0.04 2.97 3.18