============================================================================= 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 6.713 9.306 -17.669 -99.200 -91.000 TRP 3 1.040 11.871 5.175 -15.822 -99.200 -91.000 TRP6 3 1.020 11.128 3.044 -15.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i93A10 CYS 2 H 0.12 0.11 -0.05 -0.55 8.50 8.13 1i93A10 CYS 2 HA 0.00 -0.05 0.23 -0.75 4.58 4.01 1i93A10 CYS 2 HB2 0.03 -0.03 0.09 -0.04 2.97 3.02 1i93A10 CYS 2 HB3 0.04 -0.00 0.19 -0.04 2.97 3.17 1i93A10 HIS 3 H -0.23 0.12 0.11 -0.55 8.41 7.86 1i93A10 HIS 3 HA 0.07 0.26 0.83 -0.75 4.63 5.04 1i93A10 HIS 3 HB2 0.00 -0.04 0.10 -0.04 3.26 3.29 1i93A10 HIS 3 HB3 0.00 0.02 -0.14 -0.04 3.20 3.05 1i93A10 HIS 3 HD2 -0.35 0.15 -0.34 -0.04 6.97 6.39 1i93A10 HIS 3 HE1 -0.08 0.01 -0.03 -0.04 7.75 7.61 1i93A10 TRP 4 H 0.36 0.15 0.11 -0.55 7.97 8.03 1i93A10 TRP 4 HA -0.06 0.12 0.62 -0.75 4.62 4.56 1i93A10 TRP 4 HB2 0.01 0.05 0.06 -0.04 3.23 3.30 1i93A10 TRP 4 HB3 0.03 0.02 0.14 -0.04 3.23 3.38 1i93A10 TRP 4 HD1 0.06 0.01 0.10 -0.04 7.22 7.35 1i93A10 TRP 4 HE1 0.03 0.02 0.05 -0.04 10.20 10.26 1i93A10 TRP 4 HE3 0.01 0.07 -0.25 -0.04 7.59 7.37 1i93A10 TRP 4 HZ2 0.02 0.03 0.01 -0.04 7.44 7.46 1i93A10 TRP 4 HZ3 0.01 0.01 -0.08 -0.04 7.13 7.03 1i93A10 TRP 4 HH2 0.02 0.04 -0.03 -0.04 7.19 7.17 1i93A10 LEU 5 H -0.12 0.30 0.23 -0.55 8.37 8.24 1i93A10 LEU 5 HA -0.62 0.18 0.94 -0.75 4.35 4.09 1i93A10 LEU 5 HB2 -0.17 0.01 0.01 -0.04 1.64 1.45 1i93A10 LEU 5 HB3 -0.38 0.03 -0.12 -0.04 1.64 1.13 1i93A10 LEU 5 HG -0.14 -0.06 0.16 -0.04 1.64 1.57 1i93A10 LEU 5 HD13 -0.12 0.00 -0.04 -0.04 0.93 0.73 1i93A10 LEU 5 HD23 -0.51 0.02 0.07 -0.04 0.89 0.43 1i93A10 ARG 6 H -0.30 0.20 0.14 -0.55 8.46 7.95 1i93A10 ARG 6 HA -0.00 0.06 0.32 -0.75 4.34 3.96 1i93A10 ARG 6 HB2 -0.05 -0.02 -0.57 -0.04 1.90 1.23 1i93A10 ARG 6 HB3 0.01 0.03 0.16 -0.04 1.80 1.96 1i93A10 ARG 6 HG2 0.00 0.03 0.06 -0.04 1.67 1.72 1i93A10 ARG 6 HG3 -0.04 -0.01 0.07 -0.04 1.67 1.65 1i93A10 ARG 6 HD2 -0.04 -0.02 -0.05 -0.04 3.22 3.06 1i93A10 ARG 6 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 1i93A10 GLY 7 H 0.35 0.00 -0.76 -0.55 8.43 7.47 1i93A10 GLY 7 HA2 0.56 -0.01 0.16 -0.51 4.01 4.22 1i93A10 GLY 7 HA3 0.31 0.03 0.28 -0.51 4.01 4.12 1i93A10 ASP 8 H 0.13 0.38 -0.52 -0.55 8.40 7.85 1i93A10 ASP 8 HA 0.06 0.13 0.66 -0.75 4.63 4.72 1i93A10 ASP 8 HB2 0.04 0.09 -0.01 -0.04 2.71 2.78 1i93A10 ASP 8 HB3 0.02 -0.02 -0.05 -0.04 2.70 2.61 1i93A10 MET 9 H 0.03 0.16 0.07 -0.55 8.47 8.19 1i93A10 MET 9 HA 0.04 0.11 0.46 -0.75 4.52 4.38 1i93A10 MET 9 HB2 0.01 0.01 0.12 -0.04 2.15 2.25 1i93A10 MET 9 HB3 0.02 0.05 0.10 -0.04 2.03 2.16 1i93A10 MET 9 HG2 0.01 0.04 0.12 -0.04 2.63 2.77 1i93A10 MET 9 HG3 0.01 -0.04 0.18 -0.04 2.56 2.68 1i93A10 MET 9 HE3 0.01 0.01 0.05 -0.04 2.10 2.12 1i93A10 ARG 10 H 0.03 0.44 0.04 -0.55 8.46 8.43 1i93A10 ARG 10 HA -0.01 0.11 0.45 -0.75 4.34 4.14 1i93A10 ARG 10 HB2 -0.04 0.02 0.08 -0.04 1.90 1.91 1i93A10 ARG 10 HB3 -0.04 0.07 0.17 -0.04 1.80 1.97 1i93A10 ARG 10 HG2 -0.13 0.01 0.13 -0.04 1.67 1.63 1i93A10 ARG 10 HG3 -0.05 -0.03 0.13 -0.04 1.67 1.68 1i93A10 ARG 10 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.12 1i93A10 ARG 10 HD3 -0.10 -0.02 0.02 -0.04 3.22 3.08 1i93A10 ARG 11 H 0.01 0.46 -0.58 -0.55 8.46 7.80 1i93A10 ARG 11 HA 0.01 0.03 0.30 -0.75 4.34 3.92 1i93A10 ARG 11 HB2 -0.00 0.18 0.14 -0.04 1.90 2.17 1i93A10 ARG 11 HB3 0.00 -0.00 0.03 -0.04 1.80 1.79 1i93A10 ARG 11 HG2 -0.00 -0.06 -0.28 -0.04 1.67 1.29 1i93A10 ARG 11 HG3 -0.00 0.01 -0.11 -0.04 1.67 1.53 1i93A10 ARG 11 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 1i93A10 ARG 11 HD3 0.00 -0.00 0.04 -0.04 3.22 3.22 1i93A10 CYS 12 H 0.01 0.51 0.25 -0.55 8.50 8.72 1i93A10 CYS 12 HA 0.02 0.13 0.38 -0.75 4.58 4.36 1i93A10 CYS 12 HB2 0.03 0.02 0.03 -0.04 2.97 3.01 1i93A10 CYS 12 HB3 0.02 -0.03 0.03 -0.04 2.97 2.95