============================================================================= 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 -18.881 30.541 -19.631 -99.200 -91.000 TRP 3 1.040 -18.126 22.664 -20.498 -99.200 -91.000 TRP6 3 1.020 -17.871 22.855 -22.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i93A8 CYS 2 H -0.33 0.14 0.08 -0.55 8.50 7.83 1i93A8 CYS 2 HA -0.46 -0.03 0.12 -0.75 4.58 3.47 1i93A8 CYS 2 HB2 -0.14 0.01 0.06 -0.04 2.97 2.85 1i93A8 CYS 2 HB3 -0.05 0.03 0.01 -0.04 2.97 2.91 1i93A8 HIS 3 H -0.60 0.17 0.02 -0.55 8.41 7.46 1i93A8 HIS 3 HA 0.21 0.23 0.82 -0.75 4.63 5.13 1i93A8 HIS 3 HB2 0.10 -0.01 0.20 -0.04 3.26 3.51 1i93A8 HIS 3 HB3 0.06 0.10 -0.07 -0.04 3.20 3.25 1i93A8 HIS 3 HD2 0.01 0.04 -0.05 -0.04 6.97 6.93 1i93A8 HIS 3 HE1 0.05 0.02 -0.03 -0.04 7.75 7.74 1i93A8 TRP 4 H 0.54 0.18 -0.19 -0.55 7.97 7.95 1i93A8 TRP 4 HA 0.03 0.17 0.66 -0.75 4.62 4.72 1i93A8 TRP 4 HB2 -0.04 0.05 0.15 -0.04 3.23 3.36 1i93A8 TRP 4 HB3 -0.12 -0.04 0.07 -0.04 3.23 3.10 1i93A8 TRP 4 HD1 -0.03 0.02 0.04 -0.04 7.22 7.21 1i93A8 TRP 4 HE1 -0.02 0.03 -0.00 -0.04 10.20 10.16 1i93A8 TRP 4 HE3 -0.01 -0.20 -0.38 -0.04 7.59 6.96 1i93A8 TRP 4 HZ2 -0.01 0.02 -0.04 -0.04 7.44 7.36 1i93A8 TRP 4 HZ3 0.00 0.07 -0.20 -0.04 7.13 6.96 1i93A8 TRP 4 HH2 -0.01 0.04 -0.08 -0.04 7.19 7.10 1i93A8 LEU 5 H 0.28 0.30 -0.69 -0.55 8.37 7.71 1i93A8 LEU 5 HA -0.54 0.26 0.67 -0.75 4.35 3.99 1i93A8 LEU 5 HB2 0.13 0.01 -0.17 -0.04 1.64 1.57 1i93A8 LEU 5 HB3 -0.04 -0.04 0.05 -0.04 1.64 1.57 1i93A8 LEU 5 HG -0.58 -0.00 -0.27 -0.04 1.64 0.76 1i93A8 LEU 5 HD13 0.31 0.05 -0.20 -0.04 0.93 1.04 1i93A8 LEU 5 HD23 -0.18 0.01 -0.04 -0.04 0.89 0.64 1i93A8 ARG 6 H -0.08 0.21 -0.54 -0.55 8.46 7.50 1i93A8 ARG 6 HA -0.02 0.03 0.25 -0.75 4.34 3.84 1i93A8 ARG 6 HB2 -0.12 -0.05 -0.40 -0.04 1.90 1.29 1i93A8 ARG 6 HB3 -0.06 0.11 0.03 -0.04 1.80 1.84 1i93A8 ARG 6 HG2 -0.03 0.01 0.11 -0.04 1.67 1.72 1i93A8 ARG 6 HG3 -0.06 -0.02 0.02 -0.04 1.67 1.57 1i93A8 ARG 6 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.13 1i93A8 ARG 6 HD3 -0.07 -0.01 -0.04 -0.04 3.22 3.07 1i93A8 GLY 7 H 0.05 -0.09 -0.62 -0.55 8.43 7.22 1i93A8 GLY 7 HA2 0.05 -0.00 0.26 -0.51 4.01 3.80 1i93A8 GLY 7 HA3 0.02 0.13 0.63 -0.51 4.01 4.28 1i93A8 ASP 8 H 0.03 -0.05 -0.19 -0.55 8.40 7.64 1i93A8 ASP 8 HA 0.01 0.22 0.77 -0.75 4.63 4.88 1i93A8 ASP 8 HB2 -0.03 0.30 -0.01 -0.04 2.71 2.93 1i93A8 ASP 8 HB3 -0.01 -0.04 0.06 -0.04 2.70 2.67 1i93A8 MET 9 H 0.02 0.16 0.09 -0.55 8.47 8.19 1i93A8 MET 9 HA 0.04 0.08 0.43 -0.75 4.52 4.32 1i93A8 MET 9 HB2 0.03 0.01 0.25 -0.04 2.15 2.39 1i93A8 MET 9 HB3 0.04 0.00 0.15 -0.04 2.03 2.18 1i93A8 MET 9 HG2 0.02 0.04 0.04 -0.04 2.63 2.69 1i93A8 MET 9 HG3 0.02 -0.01 0.08 -0.04 2.56 2.61 1i93A8 MET 9 HE3 0.01 0.00 0.05 -0.04 2.10 2.12 1i93A8 ARG 10 H 0.08 0.35 0.24 -0.55 8.46 8.58 1i93A8 ARG 10 HA 0.19 0.09 0.46 -0.75 4.34 4.32 1i93A8 ARG 10 HB2 0.20 0.04 0.26 -0.04 1.90 2.36 1i93A8 ARG 10 HB3 0.18 -0.04 0.08 -0.04 1.80 1.98 1i93A8 ARG 10 HG2 0.07 0.11 0.12 -0.04 1.67 1.93 1i93A8 ARG 10 HG3 0.08 -0.01 -0.03 -0.04 1.67 1.67 1i93A8 ARG 10 HD2 0.13 -0.04 0.07 -0.04 3.22 3.34 1i93A8 ARG 10 HD3 0.03 0.01 0.03 -0.04 3.22 3.25 1i93A8 ARG 11 H 0.08 0.34 -0.63 -0.55 8.46 7.71 1i93A8 ARG 11 HA 0.05 0.06 0.52 -0.75 4.34 4.21 1i93A8 ARG 11 HB2 0.05 0.01 0.13 -0.04 1.90 2.05 1i93A8 ARG 11 HB3 0.03 0.05 0.02 -0.04 1.80 1.87 1i93A8 ARG 11 HG2 0.03 0.04 -0.05 -0.04 1.67 1.65 1i93A8 ARG 11 HG3 0.04 -0.11 -0.13 -0.04 1.67 1.43 1i93A8 ARG 11 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 1i93A8 ARG 11 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 1i93A8 CYS 12 H 0.03 0.18 0.12 -0.55 8.50 8.28 1i93A8 CYS 12 HA 0.02 0.15 0.39 -0.75 4.58 4.38 1i93A8 CYS 12 HB2 0.00 -0.01 0.11 -0.04 2.97 3.03 1i93A8 CYS 12 HB3 -0.03 -0.02 0.07 -0.04 2.97 2.96