============================================================================= 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 3.212 16.595 -5.183 -99.200 -91.000 TRP 3 1.040 3.348 9.897 -0.349 -99.200 -91.000 TRP6 3 1.020 3.894 8.907 -2.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i93A13 CYS 2 H 0.21 0.06 0.07 -0.55 8.50 8.30 1i93A13 CYS 2 HA 0.04 -0.02 0.12 -0.75 4.58 3.96 1i93A13 CYS 2 HB2 0.06 0.00 0.11 -0.04 2.97 3.11 1i93A13 CYS 2 HB3 0.06 0.01 0.05 -0.04 2.97 3.05 1i93A13 HIS 3 H -0.30 0.14 -0.01 -0.55 8.41 7.71 1i93A13 HIS 3 HA 0.07 0.24 0.78 -0.75 4.63 4.96 1i93A13 HIS 3 HB2 0.05 -0.01 0.23 -0.04 3.26 3.49 1i93A13 HIS 3 HB3 0.05 0.12 -0.07 -0.04 3.20 3.26 1i93A13 HIS 3 HD2 0.05 -0.12 -0.02 -0.04 6.97 6.83 1i93A13 HIS 3 HE1 0.09 0.03 -0.00 -0.04 7.75 7.83 1i93A13 TRP 4 H 0.17 0.23 -0.21 -0.55 7.97 7.61 1i93A13 TRP 4 HA -0.11 0.13 0.58 -0.75 4.62 4.47 1i93A13 TRP 4 HB2 -0.13 -0.00 0.07 -0.04 3.23 3.12 1i93A13 TRP 4 HB3 -0.06 0.05 0.10 -0.04 3.23 3.27 1i93A13 TRP 4 HD1 -0.03 0.02 0.05 -0.04 7.22 7.22 1i93A13 TRP 4 HE1 -0.02 0.03 0.02 -0.04 10.20 10.18 1i93A13 TRP 4 HE3 -0.08 -0.00 0.03 -0.04 7.59 7.50 1i93A13 TRP 4 HZ2 -0.01 0.02 -0.00 -0.04 7.44 7.41 1i93A13 TRP 4 HZ3 -0.01 0.02 0.00 -0.04 7.13 7.10 1i93A13 TRP 4 HH2 -0.01 0.03 -0.00 -0.04 7.19 7.17 1i93A13 LEU 5 H -0.01 0.38 -0.61 -0.55 8.37 7.58 1i93A13 LEU 5 HA -0.24 0.27 0.65 -0.75 4.35 4.27 1i93A13 LEU 5 HB2 -0.03 0.02 -0.14 -0.04 1.64 1.45 1i93A13 LEU 5 HB3 -0.07 -0.07 0.01 -0.04 1.64 1.47 1i93A13 LEU 5 HG -0.04 0.09 -0.29 -0.04 1.64 1.37 1i93A13 LEU 5 HD13 0.05 -0.01 -0.21 -0.04 0.93 0.72 1i93A13 LEU 5 HD23 -0.01 -0.00 -0.21 -0.04 0.89 0.63 1i93A13 ARG 6 H -0.46 0.12 -0.29 -0.55 8.46 7.28 1i93A13 ARG 6 HA -0.33 0.04 0.28 -0.75 4.34 3.58 1i93A13 ARG 6 HB2 -0.49 -0.03 -0.45 -0.04 1.90 0.89 1i93A13 ARG 6 HB3 -0.22 0.12 0.08 -0.04 1.80 1.74 1i93A13 ARG 6 HG2 -0.18 0.01 0.14 -0.04 1.67 1.60 1i93A13 ARG 6 HG3 -0.38 -0.02 0.02 -0.04 1.67 1.25 1i93A13 ARG 6 HD2 -0.20 0.00 -0.03 -0.04 3.22 2.95 1i93A13 ARG 6 HD3 -0.13 0.01 0.01 -0.04 3.22 3.08 1i93A13 GLY 7 H -0.08 -0.12 -0.60 -0.55 8.43 7.08 1i93A13 GLY 7 HA2 -0.02 -0.01 0.26 -0.51 4.01 3.74 1i93A13 GLY 7 HA3 -0.04 0.23 0.88 -0.51 4.01 4.57 1i93A13 ASP 8 H -0.07 0.01 -0.22 -0.55 8.40 7.57 1i93A13 ASP 8 HA -0.04 0.18 0.52 -0.75 4.63 4.54 1i93A13 ASP 8 HB2 -0.08 0.34 0.15 -0.04 2.71 3.08 1i93A13 ASP 8 HB3 -0.04 -0.08 0.09 -0.04 2.70 2.63 1i93A13 MET 9 H -0.02 0.16 0.07 -0.55 8.47 8.13 1i93A13 MET 9 HA -0.00 0.14 0.46 -0.75 4.52 4.36 1i93A13 MET 9 HB2 -0.01 0.00 0.23 -0.04 2.15 2.33 1i93A13 MET 9 HB3 0.00 0.02 0.19 -0.04 2.03 2.20 1i93A13 MET 9 HG2 -0.01 0.05 0.01 -0.04 2.63 2.65 1i93A13 MET 9 HG3 -0.01 -0.02 0.07 -0.04 2.56 2.56 1i93A13 MET 9 HE3 -0.00 0.00 0.03 -0.04 2.10 2.09 1i93A13 ARG 10 H 0.01 0.66 -0.04 -0.55 8.46 8.54 1i93A13 ARG 10 HA 0.05 0.12 0.44 -0.75 4.34 4.20 1i93A13 ARG 10 HB2 0.14 -0.05 0.19 -0.04 1.90 2.14 1i93A13 ARG 10 HB3 0.06 -0.16 -0.05 -0.04 1.80 1.61 1i93A13 ARG 10 HG2 0.02 0.23 0.02 -0.04 1.67 1.90 1i93A13 ARG 10 HG3 0.02 0.01 -0.03 -0.04 1.67 1.64 1i93A13 ARG 10 HD2 0.01 -0.02 0.08 -0.04 3.22 3.25 1i93A13 ARG 10 HD3 0.09 -0.06 0.05 -0.04 3.22 3.26 1i93A13 ARG 11 H 0.02 0.38 -0.65 -0.55 8.46 7.66 1i93A13 ARG 11 HA 0.02 0.07 0.49 -0.75 4.34 4.16 1i93A13 ARG 11 HB2 0.01 0.02 0.13 -0.04 1.90 2.02 1i93A13 ARG 11 HB3 0.01 0.04 0.06 -0.04 1.80 1.87 1i93A13 ARG 11 HG2 0.00 0.04 -0.07 -0.04 1.67 1.60 1i93A13 ARG 11 HG3 0.01 -0.08 -0.10 -0.04 1.67 1.45 1i93A13 ARG 11 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 1i93A13 ARG 11 HD3 0.00 0.02 -0.01 -0.04 3.22 3.20 1i93A13 CYS 12 H 0.03 0.25 0.08 -0.55 8.50 8.31 1i93A13 CYS 12 HA 0.04 0.18 0.41 -0.75 4.58 4.45 1i93A13 CYS 12 HB2 0.09 0.06 -0.09 -0.04 2.97 2.99 1i93A13 CYS 12 HB3 0.05 -0.02 0.04 -0.04 2.97 3.00