============================================================================= 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 7.690 16.658 -7.683 -99.200 -91.000 TRP 3 1.040 5.566 17.885 -0.672 -99.200 -91.000 TRP6 3 1.020 5.254 15.510 -0.714 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i93A7 CYS 2 H 0.10 0.11 -0.03 -0.55 8.50 8.13 1i93A7 CYS 2 HA -0.02 -0.01 0.14 -0.75 4.58 3.94 1i93A7 CYS 2 HB2 0.04 0.00 0.13 -0.04 2.97 3.10 1i93A7 CYS 2 HB3 0.03 0.03 0.07 -0.04 2.97 3.05 1i93A7 HIS 3 H -0.18 0.20 0.01 -0.55 8.41 7.89 1i93A7 HIS 3 HA 0.08 0.18 0.61 -0.75 4.63 4.75 1i93A7 HIS 3 HB2 0.09 0.03 0.18 -0.04 3.26 3.52 1i93A7 HIS 3 HB3 0.06 -0.01 0.07 -0.04 3.20 3.28 1i93A7 HIS 3 HD2 0.04 -0.01 0.04 -0.04 6.97 7.00 1i93A7 HIS 3 HE1 0.04 0.02 -0.02 -0.04 7.75 7.75 1i93A7 TRP 4 H 0.13 0.34 -0.69 -0.55 7.97 7.21 1i93A7 TRP 4 HA -0.03 0.18 0.77 -0.75 4.62 4.78 1i93A7 TRP 4 HB2 -0.22 -0.03 -0.16 -0.04 3.23 2.78 1i93A7 TRP 4 HB3 -0.10 0.00 0.09 -0.04 3.23 3.19 1i93A7 TRP 4 HD1 -0.04 -0.03 0.03 -0.04 7.22 7.14 1i93A7 TRP 4 HE1 -0.02 -0.01 -0.02 -0.04 10.20 10.11 1i93A7 TRP 4 HE3 0.01 0.08 0.05 -0.04 7.59 7.68 1i93A7 TRP 4 HZ2 -0.00 -0.00 -0.04 -0.04 7.44 7.35 1i93A7 TRP 4 HZ3 0.03 -0.00 -0.02 -0.04 7.13 7.09 1i93A7 TRP 4 HH2 0.01 -0.00 -0.03 -0.04 7.19 7.12 1i93A7 LEU 5 H -0.12 0.16 -0.21 -0.55 8.37 7.66 1i93A7 LEU 5 HA -0.25 0.20 0.69 -0.75 4.35 4.24 1i93A7 LEU 5 HB2 -0.10 -0.04 0.07 -0.04 1.64 1.53 1i93A7 LEU 5 HB3 -0.06 0.12 -0.12 -0.04 1.64 1.54 1i93A7 LEU 5 HG -0.07 0.01 0.07 -0.04 1.64 1.60 1i93A7 LEU 5 HD13 -0.02 0.04 0.02 -0.04 0.93 0.92 1i93A7 LEU 5 HD23 0.04 0.04 -0.20 -0.04 0.89 0.73 1i93A7 ARG 6 H -0.14 0.17 0.08 -0.55 8.46 8.02 1i93A7 ARG 6 HA -0.13 0.04 0.32 -0.75 4.34 3.82 1i93A7 ARG 6 HB2 -0.43 -0.04 -0.65 -0.04 1.90 0.75 1i93A7 ARG 6 HB3 -0.27 0.05 0.17 -0.04 1.80 1.71 1i93A7 ARG 6 HG2 -0.10 -0.03 0.04 -0.04 1.67 1.54 1i93A7 ARG 6 HG3 -0.11 0.02 -0.02 -0.04 1.67 1.52 1i93A7 ARG 6 HD2 -0.08 0.02 0.06 -0.04 3.22 3.17 1i93A7 ARG 6 HD3 -0.08 0.01 0.09 -0.04 3.22 3.20 1i93A7 GLY 7 H -0.16 -0.04 -0.65 -0.55 8.43 7.03 1i93A7 GLY 7 HA2 -0.09 -0.02 0.30 -0.51 4.01 3.69 1i93A7 GLY 7 HA3 -0.13 0.19 0.72 -0.51 4.01 4.27 1i93A7 ASP 8 H -0.25 0.36 -0.15 -0.55 8.40 7.81 1i93A7 ASP 8 HA -0.08 0.13 0.50 -0.75 4.63 4.43 1i93A7 ASP 8 HB2 -0.06 -0.12 0.21 -0.04 2.71 2.69 1i93A7 ASP 8 HB3 -0.17 0.04 0.07 -0.04 2.70 2.60 1i93A7 MET 9 H -0.04 0.15 0.12 -0.55 8.47 8.15 1i93A7 MET 9 HA -0.03 0.10 0.45 -0.75 4.52 4.28 1i93A7 MET 9 HB2 -0.00 -0.02 0.14 -0.04 2.15 2.23 1i93A7 MET 9 HB3 -0.00 0.04 0.15 -0.04 2.03 2.17 1i93A7 MET 9 HG2 0.02 0.03 0.15 -0.04 2.63 2.79 1i93A7 MET 9 HG3 -0.00 0.02 0.22 -0.04 2.56 2.75 1i93A7 MET 9 HE3 0.06 0.02 0.06 -0.04 2.10 2.21 1i93A7 ARG 10 H -0.04 0.41 0.18 -0.55 8.46 8.46 1i93A7 ARG 10 HA -0.03 0.12 0.46 -0.75 4.34 4.14 1i93A7 ARG 10 HB2 -0.03 0.02 0.12 -0.04 1.90 1.97 1i93A7 ARG 10 HB3 -0.07 -0.12 0.01 -0.04 1.80 1.58 1i93A7 ARG 10 HG2 -0.04 0.09 0.05 -0.04 1.67 1.72 1i93A7 ARG 10 HG3 -0.03 -0.00 -0.03 -0.04 1.67 1.57 1i93A7 ARG 10 HD2 -0.02 0.03 0.08 -0.04 3.22 3.26 1i93A7 ARG 10 HD3 -0.03 -0.05 0.03 -0.04 3.22 3.13 1i93A7 ARG 11 H -0.00 0.39 -0.48 -0.55 8.46 7.82 1i93A7 ARG 11 HA -0.00 0.09 0.47 -0.75 4.34 4.15 1i93A7 ARG 11 HB2 0.01 0.01 0.05 -0.04 1.90 1.93 1i93A7 ARG 11 HB3 0.01 0.01 -0.01 -0.04 1.80 1.76 1i93A7 ARG 11 HG2 -0.00 0.03 -0.03 -0.04 1.67 1.63 1i93A7 ARG 11 HG3 -0.00 -0.09 -0.14 -0.04 1.67 1.40 1i93A7 ARG 11 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1i93A7 ARG 11 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 1i93A7 CYS 12 H 0.01 0.10 -0.15 -0.55 8.50 7.91 1i93A7 CYS 12 HA 0.02 0.25 0.64 -0.75 4.58 4.74 1i93A7 CYS 12 HB2 0.03 0.00 0.02 -0.04 2.97 2.98 1i93A7 CYS 12 HB3 0.02 0.03 -0.18 -0.04 2.97 2.79