============================================================================= 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 6.680 13.513 2.687 -99.200 -91.000 TRP 3 1.040 3.419 10.078 -4.263 -99.200 -91.000 TRP6 3 1.020 1.363 11.142 -3.672 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i93A2 CYS 2 H 0.09 0.18 -0.12 -0.55 8.50 8.11 1i93A2 CYS 2 HA -0.00 0.11 -0.07 -0.75 4.58 3.87 1i93A2 CYS 2 HB2 0.04 -0.06 0.01 -0.04 2.97 2.92 1i93A2 CYS 2 HB3 0.05 -0.03 0.14 -0.04 2.97 3.08 1i93A2 HIS 3 H -0.29 0.10 0.06 -0.55 8.41 7.73 1i93A2 HIS 3 HA 0.11 0.22 0.84 -0.75 4.63 5.05 1i93A2 HIS 3 HB2 0.07 -0.03 0.01 -0.04 3.26 3.27 1i93A2 HIS 3 HB3 0.05 0.06 -0.11 -0.04 3.20 3.17 1i93A2 HIS 3 HD2 0.04 0.04 -0.02 -0.04 6.97 6.98 1i93A2 HIS 3 HE1 -0.02 -0.02 -0.09 -0.04 7.75 7.59 1i93A2 TRP 4 H 0.35 0.19 0.05 -0.55 7.97 8.01 1i93A2 TRP 4 HA -0.04 0.17 0.81 -0.75 4.62 4.80 1i93A2 TRP 4 HB2 0.00 0.06 -0.03 -0.04 3.23 3.23 1i93A2 TRP 4 HB3 0.03 0.01 0.22 -0.04 3.23 3.45 1i93A2 TRP 4 HD1 0.01 0.01 0.04 -0.04 7.22 7.25 1i93A2 TRP 4 HE1 0.00 0.03 -0.02 -0.04 10.20 10.16 1i93A2 TRP 4 HE3 -0.05 0.11 0.04 -0.04 7.59 7.65 1i93A2 TRP 4 HZ2 -0.00 0.03 -0.04 -0.04 7.44 7.39 1i93A2 TRP 4 HZ3 -0.04 0.07 -0.01 -0.04 7.13 7.12 1i93A2 TRP 4 HH2 -0.01 0.06 -0.00 -0.04 7.19 7.20 1i93A2 LEU 5 H -0.09 0.25 -0.10 -0.55 8.37 7.88 1i93A2 LEU 5 HA -0.17 0.21 0.91 -0.75 4.35 4.55 1i93A2 LEU 5 HB2 0.19 -0.01 0.05 -0.04 1.64 1.83 1i93A2 LEU 5 HB3 -0.03 0.06 -0.02 -0.04 1.64 1.61 1i93A2 LEU 5 HG 0.19 -0.08 -0.37 -0.04 1.64 1.33 1i93A2 LEU 5 HD13 -0.19 0.01 -0.07 -0.04 0.93 0.64 1i93A2 LEU 5 HD23 -0.03 0.03 -0.01 -0.04 0.89 0.85 1i93A2 ARG 6 H -0.38 0.24 0.08 -0.55 8.46 7.85 1i93A2 ARG 6 HA -0.28 0.05 0.29 -0.75 4.34 3.64 1i93A2 ARG 6 HB2 -0.15 -0.08 -0.39 -0.04 1.90 1.24 1i93A2 ARG 6 HB3 -0.16 0.09 0.03 -0.04 1.80 1.73 1i93A2 ARG 6 HG2 -0.12 -0.01 0.07 -0.04 1.67 1.57 1i93A2 ARG 6 HG3 -0.09 0.00 0.00 -0.04 1.67 1.55 1i93A2 ARG 6 HD2 -0.07 -0.00 0.03 -0.04 3.22 3.14 1i93A2 ARG 6 HD3 -0.11 0.04 0.11 -0.04 3.22 3.22 1i93A2 GLY 7 H -1.20 -0.06 -0.68 -0.55 8.43 5.95 1i93A2 GLY 7 HA2 -1.05 -0.02 0.24 -0.51 4.01 2.67 1i93A2 GLY 7 HA3 -0.35 0.07 0.43 -0.51 4.01 3.66 1i93A2 ASP 8 H -0.32 0.09 -0.16 -0.55 8.40 7.46 1i93A2 ASP 8 HA -0.07 0.18 0.57 -0.75 4.63 4.56 1i93A2 ASP 8 HB2 -0.02 -0.14 0.17 -0.04 2.71 2.68 1i93A2 ASP 8 HB3 -0.08 0.11 0.03 -0.04 2.70 2.73 1i93A2 MET 9 H -0.01 0.14 0.09 -0.55 8.47 8.14 1i93A2 MET 9 HA 0.00 0.13 0.53 -0.75 4.52 4.43 1i93A2 MET 9 HB2 0.02 0.00 0.26 -0.04 2.15 2.39 1i93A2 MET 9 HB3 0.01 0.00 0.18 -0.04 2.03 2.18 1i93A2 MET 9 HG2 0.00 -0.03 0.01 -0.04 2.63 2.57 1i93A2 MET 9 HG3 0.01 0.02 0.07 -0.04 2.56 2.62 1i93A2 MET 9 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 1i93A2 ARG 10 H 0.01 0.44 0.08 -0.55 8.46 8.44 1i93A2 ARG 10 HA -0.32 0.05 0.55 -0.75 4.34 3.86 1i93A2 ARG 10 HB2 0.03 0.01 0.15 -0.04 1.90 2.05 1i93A2 ARG 10 HB3 0.06 -0.04 0.11 -0.04 1.80 1.89 1i93A2 ARG 10 HG2 0.24 0.10 0.05 -0.04 1.67 2.02 1i93A2 ARG 10 HG3 0.07 -0.02 -0.11 -0.04 1.67 1.57 1i93A2 ARG 10 HD2 0.08 -0.00 -0.02 -0.04 3.22 3.23 1i93A2 ARG 10 HD3 0.31 -0.03 -0.01 -0.04 3.22 3.44 1i93A2 ARG 11 H -0.02 0.24 -0.64 -0.55 8.46 7.49 1i93A2 ARG 11 HA 0.00 0.11 0.61 -0.75 4.34 4.31 1i93A2 ARG 11 HB2 0.01 -0.01 0.04 -0.04 1.90 1.90 1i93A2 ARG 11 HB3 0.01 0.02 -0.06 -0.04 1.80 1.73 1i93A2 ARG 11 HG2 0.01 0.01 -0.02 -0.04 1.67 1.63 1i93A2 ARG 11 HG3 0.01 0.04 -0.00 -0.04 1.67 1.68 1i93A2 ARG 11 HD2 0.01 -0.19 -0.26 -0.04 3.22 2.75 1i93A2 ARG 11 HD3 0.02 0.02 -0.05 -0.04 3.22 3.16 1i93A2 CYS 12 H 0.01 0.25 0.08 -0.55 8.50 8.28 1i93A2 CYS 12 HA 0.03 0.21 0.62 -0.75 4.58 4.68 1i93A2 CYS 12 HB2 0.03 0.03 0.05 -0.04 2.97 3.04 1i93A2 CYS 12 HB3 0.03 -0.01 -0.24 -0.04 2.97 2.71