============================================================================= 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 14.701 9.149 4.778 -99.200 -91.000 TRP 3 1.040 16.710 2.774 9.648 -99.200 -91.000 TRP6 3 1.020 18.685 2.628 8.298 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i93A9 CYS 2 H 0.09 0.11 -0.02 -0.55 8.50 8.12 1i93A9 CYS 2 HA -0.04 -0.02 0.15 -0.75 4.58 3.92 1i93A9 CYS 2 HB2 0.01 0.02 0.08 -0.04 2.97 3.04 1i93A9 CYS 2 HB3 0.02 -0.02 0.06 -0.04 2.97 2.99 1i93A9 HIS 3 H -0.07 0.09 0.09 -0.55 8.41 7.97 1i93A9 HIS 3 HA 0.12 0.10 0.51 -0.75 4.63 4.61 1i93A9 HIS 3 HB2 0.09 0.00 0.14 -0.04 3.26 3.45 1i93A9 HIS 3 HB3 0.06 -0.01 0.11 -0.04 3.20 3.31 1i93A9 HIS 3 HD2 0.04 -0.00 0.07 -0.04 6.97 7.03 1i93A9 HIS 3 HE1 -0.02 -0.02 -0.09 -0.04 7.75 7.58 1i93A9 TRP 4 H 0.38 0.08 0.10 -0.55 7.97 7.98 1i93A9 TRP 4 HA -0.04 0.25 0.76 -0.75 4.62 4.83 1i93A9 TRP 4 HB2 0.01 0.02 -0.16 -0.04 3.23 3.06 1i93A9 TRP 4 HB3 0.03 -0.03 -0.20 -0.04 3.23 2.99 1i93A9 TRP 4 HD1 0.01 -0.07 -0.14 -0.04 7.22 6.98 1i93A9 TRP 4 HE1 0.00 0.00 -0.00 -0.04 10.20 10.16 1i93A9 TRP 4 HE3 -0.06 0.17 -0.07 -0.04 7.59 7.58 1i93A9 TRP 4 HZ2 -0.01 -0.00 -0.00 -0.04 7.44 7.39 1i93A9 TRP 4 HZ3 -0.05 0.02 -0.03 -0.04 7.13 7.02 1i93A9 TRP 4 HH2 -0.02 -0.00 -0.01 -0.04 7.19 7.12 1i93A9 LEU 5 H -1.39 0.16 0.09 -0.55 8.37 6.68 1i93A9 LEU 5 HA -0.15 0.12 0.59 -0.75 4.35 4.16 1i93A9 LEU 5 HB2 -0.26 0.03 0.05 -0.04 1.64 1.42 1i93A9 LEU 5 HB3 -0.58 0.05 0.07 -0.04 1.64 1.15 1i93A9 LEU 5 HG -0.60 -0.11 0.12 -0.04 1.64 1.01 1i93A9 LEU 5 HD13 -0.15 0.02 -0.10 -0.04 0.93 0.66 1i93A9 LEU 5 HD23 -1.19 0.02 0.03 -0.04 0.89 -0.29 1i93A9 ARG 6 H -0.05 0.18 0.15 -0.55 8.46 8.19 1i93A9 ARG 6 HA -0.01 0.05 0.31 -0.75 4.34 3.94 1i93A9 ARG 6 HB2 -0.03 -0.08 -0.56 -0.04 1.90 1.19 1i93A9 ARG 6 HB3 0.03 0.05 0.10 -0.04 1.80 1.93 1i93A9 ARG 6 HG2 0.00 0.03 0.06 -0.04 1.67 1.73 1i93A9 ARG 6 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.65 1i93A9 ARG 6 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 1i93A9 ARG 6 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.09 1i93A9 GLY 7 H 0.06 0.09 -0.69 -0.55 8.43 7.35 1i93A9 GLY 7 HA2 0.12 -0.03 0.20 -0.51 4.01 3.79 1i93A9 GLY 7 HA3 0.06 0.02 0.32 -0.51 4.01 3.91 1i93A9 ASP 8 H 0.21 0.27 -0.47 -0.55 8.40 7.86 1i93A9 ASP 8 HA 0.12 0.14 0.40 -0.75 4.63 4.54 1i93A9 ASP 8 HB2 0.38 0.18 0.05 -0.04 2.71 3.28 1i93A9 ASP 8 HB3 0.36 -0.14 0.11 -0.04 2.70 2.99 1i93A9 MET 9 H 0.12 0.13 0.07 -0.55 8.47 8.24 1i93A9 MET 9 HA 0.01 0.09 0.42 -0.75 4.52 4.29 1i93A9 MET 9 HB2 -0.05 -0.00 0.24 -0.04 2.15 2.30 1i93A9 MET 9 HB3 -0.07 0.00 0.13 -0.04 2.03 2.05 1i93A9 MET 9 HG2 0.01 0.05 0.02 -0.04 2.63 2.67 1i93A9 MET 9 HG3 0.02 -0.00 0.09 -0.04 2.56 2.63 1i93A9 MET 9 HE3 -0.03 -0.00 0.05 -0.04 2.10 2.08 1i93A9 ARG 10 H 0.04 0.41 0.18 -0.55 8.46 8.54 1i93A9 ARG 10 HA -0.16 0.13 0.44 -0.75 4.34 4.01 1i93A9 ARG 10 HB2 0.13 0.09 0.15 -0.04 1.90 2.23 1i93A9 ARG 10 HB3 0.24 -0.11 0.03 -0.04 1.80 1.91 1i93A9 ARG 10 HG2 0.08 0.17 0.09 -0.04 1.67 1.97 1i93A9 ARG 10 HG3 0.04 -0.03 0.05 -0.04 1.67 1.68 1i93A9 ARG 10 HD2 0.15 -0.12 0.10 -0.04 3.22 3.30 1i93A9 ARG 10 HD3 0.09 0.04 0.04 -0.04 3.22 3.35 1i93A9 ARG 11 H -0.19 0.41 -0.50 -0.55 8.46 7.63 1i93A9 ARG 11 HA -0.06 0.01 0.40 -0.75 4.34 3.93 1i93A9 ARG 11 HB2 -0.11 -0.02 0.04 -0.04 1.90 1.77 1i93A9 ARG 11 HB3 -0.14 0.04 0.17 -0.04 1.80 1.84 1i93A9 ARG 11 HG2 -0.06 -0.00 -0.07 -0.04 1.67 1.50 1i93A9 ARG 11 HG3 -0.05 -0.01 -0.01 -0.04 1.67 1.56 1i93A9 ARG 11 HD2 -0.08 0.02 0.01 -0.04 3.22 3.13 1i93A9 ARG 11 HD3 -0.05 0.00 -0.01 -0.04 3.22 3.12 1i93A9 CYS 12 H -0.04 0.25 0.20 -0.55 8.50 8.36 1i93A9 CYS 12 HA -0.07 0.15 0.37 -0.75 4.58 4.27 1i93A9 CYS 12 HB2 -0.01 0.14 0.07 -0.04 2.97 3.13 1i93A9 CYS 12 HB3 -0.01 -0.04 0.09 -0.04 2.97 2.96