============================================================================= 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 36.055 28.892 27.536 -99.200 -91.000 TRP 3 1.040 34.784 30.996 19.135 -99.200 -91.000 TRP6 3 1.020 33.834 32.905 20.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i93A11 CYS 2 H 0.03 0.11 0.03 -0.55 8.50 8.12 1i93A11 CYS 2 HA 0.01 -0.06 0.11 -0.75 4.58 3.88 1i93A11 CYS 2 HB2 -0.02 -0.02 -0.01 -0.04 2.97 2.88 1i93A11 CYS 2 HB3 -0.01 -0.02 0.05 -0.04 2.97 2.95 1i93A11 HIS 3 H -0.10 0.16 0.01 -0.55 8.41 7.94 1i93A11 HIS 3 HA 0.10 0.13 0.68 -0.75 4.63 4.78 1i93A11 HIS 3 HB2 0.05 -0.03 0.02 -0.04 3.26 3.27 1i93A11 HIS 3 HB3 0.05 0.05 0.03 -0.04 3.20 3.29 1i93A11 HIS 3 HD2 0.04 0.01 0.05 -0.04 6.97 7.04 1i93A11 HIS 3 HE1 0.05 -0.19 -0.12 -0.04 7.75 7.45 1i93A11 TRP 4 H 0.26 0.24 0.05 -0.55 7.97 7.98 1i93A11 TRP 4 HA -0.06 0.17 0.65 -0.75 4.62 4.63 1i93A11 TRP 4 HB2 -0.04 0.06 -0.03 -0.04 3.23 3.18 1i93A11 TRP 4 HB3 -0.01 0.01 0.14 -0.04 3.23 3.33 1i93A11 TRP 4 HD1 -0.00 0.01 0.06 -0.04 7.22 7.25 1i93A11 TRP 4 HE1 -0.01 0.01 0.03 -0.04 10.20 10.19 1i93A11 TRP 4 HE3 -0.06 0.05 0.00 -0.04 7.59 7.54 1i93A11 TRP 4 HZ2 -0.01 0.01 -0.00 -0.04 7.44 7.41 1i93A11 TRP 4 HZ3 -0.03 0.11 -0.02 -0.04 7.13 7.14 1i93A11 TRP 4 HH2 -0.01 0.04 -0.00 -0.04 7.19 7.18 1i93A11 LEU 5 H 0.13 0.21 -0.49 -0.55 8.37 7.68 1i93A11 LEU 5 HA -0.18 0.13 0.68 -0.75 4.35 4.23 1i93A11 LEU 5 HB2 -0.04 0.05 -0.01 -0.04 1.64 1.59 1i93A11 LEU 5 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.60 1i93A11 LEU 5 HG 0.13 -0.07 0.07 -0.04 1.64 1.72 1i93A11 LEU 5 HD13 -0.03 0.02 -0.16 -0.04 0.93 0.72 1i93A11 LEU 5 HD23 0.03 0.00 -0.04 -0.04 0.89 0.85 1i93A11 ARG 6 H -0.26 0.18 0.15 -0.55 8.46 7.98 1i93A11 ARG 6 HA -0.22 0.04 0.29 -0.75 4.34 3.70 1i93A11 ARG 6 HB2 -0.10 -0.07 -0.57 -0.04 1.90 1.12 1i93A11 ARG 6 HB3 -0.10 0.07 0.09 -0.04 1.80 1.81 1i93A11 ARG 6 HG2 -0.10 0.03 0.07 -0.04 1.67 1.63 1i93A11 ARG 6 HG3 -0.09 -0.03 0.02 -0.04 1.67 1.52 1i93A11 ARG 6 HD2 -0.06 0.03 -0.02 -0.04 3.22 3.13 1i93A11 ARG 6 HD3 -0.05 0.01 -0.00 -0.04 3.22 3.13 1i93A11 GLY 7 H -0.83 0.02 -0.75 -0.55 8.43 6.33 1i93A11 GLY 7 HA2 -0.97 -0.02 0.22 -0.51 4.01 2.73 1i93A11 GLY 7 HA3 -0.31 0.04 0.41 -0.51 4.01 3.63 1i93A11 ASP 8 H -0.13 0.07 -0.18 -0.55 8.40 7.61 1i93A11 ASP 8 HA 0.04 0.15 0.49 -0.75 4.63 4.56 1i93A11 ASP 8 HB2 0.09 0.27 0.07 -0.04 2.71 3.10 1i93A11 ASP 8 HB3 0.38 0.00 -0.01 -0.04 2.70 3.03 1i93A11 MET 9 H 0.22 0.13 0.08 -0.55 8.47 8.35 1i93A11 MET 9 HA 0.10 0.14 0.53 -0.75 4.52 4.54 1i93A11 MET 9 HB2 0.09 0.00 0.15 -0.04 2.15 2.35 1i93A11 MET 9 HB3 0.09 0.04 0.13 -0.04 2.03 2.25 1i93A11 MET 9 HG2 0.33 -0.05 0.19 -0.04 2.63 3.06 1i93A11 MET 9 HG3 0.22 -0.01 0.20 -0.04 2.56 2.94 1i93A11 MET 9 HE3 0.01 0.00 0.05 -0.04 2.10 2.12 1i93A11 ARG 10 H 0.12 0.46 0.02 -0.55 8.46 8.50 1i93A11 ARG 10 HA -0.38 0.08 0.43 -0.75 4.34 3.72 1i93A11 ARG 10 HB2 -0.04 -0.05 -0.00 -0.04 1.90 1.76 1i93A11 ARG 10 HB3 0.23 0.07 -0.05 -0.04 1.80 2.02 1i93A11 ARG 10 HG2 0.36 0.12 0.03 -0.04 1.67 2.13 1i93A11 ARG 10 HG3 0.01 -0.02 -0.04 -0.04 1.67 1.58 1i93A11 ARG 10 HD2 -0.41 -0.03 -0.01 -0.04 3.22 2.73 1i93A11 ARG 10 HD3 -0.64 0.01 0.00 -0.04 3.22 2.55 1i93A11 ARG 11 H -0.00 0.44 -0.54 -0.55 8.46 7.81 1i93A11 ARG 11 HA -0.01 0.07 0.41 -0.75 4.34 4.05 1i93A11 ARG 11 HB2 0.03 0.04 0.14 -0.04 1.90 2.07 1i93A11 ARG 11 HB3 0.01 0.00 0.10 -0.04 1.80 1.88 1i93A11 ARG 11 HG2 0.02 0.01 -0.09 -0.04 1.67 1.57 1i93A11 ARG 11 HG3 0.04 -0.01 -0.03 -0.04 1.67 1.63 1i93A11 ARG 11 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 1i93A11 ARG 11 HD3 0.02 0.00 -0.02 -0.04 3.22 3.18 1i93A11 CYS 12 H -0.05 0.49 0.17 -0.55 8.50 8.56 1i93A11 CYS 12 HA -0.01 0.20 0.57 -0.75 4.58 4.58 1i93A11 CYS 12 HB2 -0.02 0.00 0.01 -0.04 2.97 2.91 1i93A11 CYS 12 HB3 -0.03 -0.01 -0.36 -0.04 2.97 2.53