============================================================================= 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 2.650 5.015 -5.257 -99.200 -91.000 TRP 3 1.040 8.136 -1.136 -7.252 -99.200 -91.000 TRP6 3 1.020 8.561 -0.750 -9.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i93A6 CYS 2 H 0.05 0.08 0.09 -0.55 8.50 8.18 1i93A6 CYS 2 HA 0.00 -0.12 0.21 -0.75 4.58 3.93 1i93A6 CYS 2 HB2 0.05 -0.04 0.05 -0.04 2.97 3.00 1i93A6 CYS 2 HB3 0.12 0.03 -0.00 -0.04 2.97 3.08 1i93A6 HIS 3 H 0.08 0.05 0.09 -0.55 8.41 8.10 1i93A6 HIS 3 HA 0.11 0.11 0.62 -0.75 4.63 4.72 1i93A6 HIS 3 HB2 0.09 -0.04 0.13 -0.04 3.26 3.41 1i93A6 HIS 3 HB3 0.06 -0.02 0.08 -0.04 3.20 3.27 1i93A6 HIS 3 HD2 0.04 -0.08 0.05 -0.04 6.97 6.93 1i93A6 HIS 3 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.67 1i93A6 TRP 4 H 0.29 0.05 0.12 -0.55 7.97 7.88 1i93A6 TRP 4 HA -0.03 0.15 0.52 -0.75 4.62 4.51 1i93A6 TRP 4 HB2 -0.01 0.06 0.11 -0.04 3.23 3.34 1i93A6 TRP 4 HB3 -0.06 0.00 0.00 -0.04 3.23 3.14 1i93A6 TRP 4 HD1 -0.03 0.02 0.05 -0.04 7.22 7.21 1i93A6 TRP 4 HE1 -0.02 0.05 0.04 -0.04 10.20 10.23 1i93A6 TRP 4 HE3 0.00 0.11 0.01 -0.04 7.59 7.67 1i93A6 TRP 4 HZ2 -0.01 0.02 0.01 -0.04 7.44 7.42 1i93A6 TRP 4 HZ3 0.00 -0.00 -0.03 -0.04 7.13 7.06 1i93A6 TRP 4 HH2 -0.00 0.03 -0.02 -0.04 7.19 7.16 1i93A6 LEU 5 H -1.82 0.09 0.07 -0.55 8.37 6.16 1i93A6 LEU 5 HA -0.43 -0.08 0.36 -0.75 4.35 3.45 1i93A6 LEU 5 HB2 -0.89 -0.12 0.15 -0.04 1.64 0.74 1i93A6 LEU 5 HB3 -0.40 0.40 0.06 -0.04 1.64 1.66 1i93A6 LEU 5 HG -0.57 -0.17 -0.55 -0.04 1.64 0.32 1i93A6 LEU 5 HD13 -1.77 0.03 -0.08 -0.04 0.93 -0.93 1i93A6 LEU 5 HD23 -0.35 0.06 -0.03 -0.04 0.89 0.52 1i93A6 ARG 6 H -0.29 0.04 0.02 -0.55 8.46 7.68 1i93A6 ARG 6 HA 0.05 0.02 0.29 -0.75 4.34 3.94 1i93A6 ARG 6 HB2 0.05 0.03 0.14 -0.04 1.90 2.07 1i93A6 ARG 6 HB3 0.15 -0.06 -0.07 -0.04 1.80 1.77 1i93A6 ARG 6 HG2 -0.12 0.03 -0.99 -0.04 1.67 0.54 1i93A6 ARG 6 HG3 -0.08 0.13 -0.08 -0.04 1.67 1.60 1i93A6 ARG 6 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 1i93A6 ARG 6 HD3 0.05 -0.04 -0.04 -0.04 3.22 3.15 1i93A6 GLY 7 H -0.12 0.03 -0.49 -0.55 8.43 7.31 1i93A6 GLY 7 HA2 -0.05 -0.04 0.32 -0.51 4.01 3.73 1i93A6 GLY 7 HA3 -0.05 0.20 0.86 -0.51 4.01 4.52 1i93A6 ASP 8 H -0.13 0.53 -0.10 -0.55 8.40 8.16 1i93A6 ASP 8 HA -0.07 0.14 0.57 -0.75 4.63 4.51 1i93A6 ASP 8 HB2 -0.13 0.17 0.12 -0.04 2.71 2.84 1i93A6 ASP 8 HB3 -0.08 -0.10 0.07 -0.04 2.70 2.55 1i93A6 MET 9 H -0.08 0.18 0.06 -0.55 8.47 8.07 1i93A6 MET 9 HA -0.18 0.16 0.68 -0.75 4.52 4.43 1i93A6 MET 9 HB2 -0.09 0.01 0.19 -0.04 2.15 2.22 1i93A6 MET 9 HB3 -0.08 0.04 0.06 -0.04 2.03 2.01 1i93A6 MET 9 HG2 -0.06 -0.04 0.08 -0.04 2.63 2.57 1i93A6 MET 9 HG3 -0.06 0.01 0.07 -0.04 2.56 2.54 1i93A6 MET 9 HE3 -0.04 0.00 0.05 -0.04 2.10 2.07 1i93A6 ARG 10 H -0.25 0.22 -0.57 -0.55 8.46 7.31 1i93A6 ARG 10 HA -0.06 0.17 0.54 -0.75 4.34 4.23 1i93A6 ARG 10 HB2 -0.32 0.14 -0.19 -0.04 1.90 1.49 1i93A6 ARG 10 HB3 0.09 0.06 0.01 -0.04 1.80 1.92 1i93A6 ARG 10 HG2 -0.06 -0.19 -0.19 -0.04 1.67 1.18 1i93A6 ARG 10 HG3 0.12 0.06 -0.05 -0.04 1.67 1.76 1i93A6 ARG 10 HD2 0.18 0.02 -0.05 -0.04 3.22 3.32 1i93A6 ARG 10 HD3 0.03 0.03 -0.17 -0.04 3.22 3.08 1i93A6 ARG 11 H -0.18 0.41 -0.46 -0.55 8.46 7.67 1i93A6 ARG 11 HA -0.56 0.00 0.42 -0.75 4.34 3.45 1i93A6 ARG 11 HB2 -0.12 0.01 0.08 -0.04 1.90 1.82 1i93A6 ARG 11 HB3 -0.28 -0.03 0.02 -0.04 1.80 1.47 1i93A6 ARG 11 HG2 -0.11 0.05 0.05 -0.04 1.67 1.63 1i93A6 ARG 11 HG3 -0.07 0.02 0.11 -0.04 1.67 1.68 1i93A6 ARG 11 HD2 -0.03 0.02 0.05 -0.04 3.22 3.21 1i93A6 ARG 11 HD3 -0.02 -0.01 0.08 -0.04 3.22 3.23 1i93A6 CYS 12 H 0.05 0.49 0.09 -0.55 8.50 8.59 1i93A6 CYS 12 HA 0.07 0.14 0.38 -0.75 4.58 4.41 1i93A6 CYS 12 HB2 0.19 0.23 -0.01 -0.04 2.97 3.33 1i93A6 CYS 12 HB3 0.14 -0.02 0.00 -0.04 2.97 3.04