============================================================================= 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 14.323 19.104 -28.009 -99.200 -91.000 TRP 3 1.040 7.584 18.344 -22.669 -99.200 -91.000 TRP6 3 1.020 7.075 20.620 -23.214 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i93A12 CYS 2 H -0.04 0.15 0.02 -0.55 8.50 8.08 1i93A12 CYS 2 HA -0.08 0.00 0.02 -0.75 4.58 3.77 1i93A12 CYS 2 HB2 0.01 -0.01 0.03 -0.04 2.97 2.96 1i93A12 CYS 2 HB3 0.01 -0.02 0.12 -0.04 2.97 3.04 1i93A12 HIS 3 H -0.41 0.11 0.02 -0.55 8.41 7.59 1i93A12 HIS 3 HA 0.11 0.11 0.62 -0.75 4.63 4.71 1i93A12 HIS 3 HB2 0.05 0.03 -0.03 -0.04 3.26 3.27 1i93A12 HIS 3 HB3 0.04 0.03 0.03 -0.04 3.20 3.26 1i93A12 HIS 3 HD2 0.02 0.02 0.03 -0.04 6.97 7.00 1i93A12 HIS 3 HE1 -0.03 0.00 -0.10 -0.04 7.75 7.58 1i93A12 TRP 4 H 0.34 0.18 0.13 -0.55 7.97 8.07 1i93A12 TRP 4 HA 0.03 0.07 0.58 -0.75 4.62 4.56 1i93A12 TRP 4 HB2 0.02 0.09 0.06 -0.04 3.23 3.36 1i93A12 TRP 4 HB3 0.03 0.02 0.19 -0.04 3.23 3.44 1i93A12 TRP 4 HD1 0.02 0.05 -0.02 -0.04 7.22 7.23 1i93A12 TRP 4 HE1 0.01 0.07 -0.03 -0.04 10.20 10.21 1i93A12 TRP 4 HE3 -0.01 0.09 -0.04 -0.04 7.59 7.58 1i93A12 TRP 4 HZ2 0.01 0.08 -0.13 -0.04 7.44 7.35 1i93A12 TRP 4 HZ3 -0.01 0.07 -0.03 -0.04 7.13 7.12 1i93A12 TRP 4 HH2 0.00 0.08 -0.06 -0.04 7.19 7.17 1i93A12 LEU 5 H -0.52 0.15 0.04 -0.55 8.37 7.49 1i93A12 LEU 5 HA -0.24 0.28 0.83 -0.75 4.35 4.46 1i93A12 LEU 5 HB2 -0.13 -0.09 0.07 -0.04 1.64 1.45 1i93A12 LEU 5 HB3 -0.16 0.06 0.16 -0.04 1.64 1.65 1i93A12 LEU 5 HG 0.12 -0.01 -0.55 -0.04 1.64 1.16 1i93A12 LEU 5 HD13 -0.13 0.00 -0.07 -0.04 0.93 0.69 1i93A12 LEU 5 HD23 -0.10 0.03 -0.03 -0.04 0.89 0.75 1i93A12 ARG 6 H -1.11 0.23 -0.23 -0.55 8.46 6.80 1i93A12 ARG 6 HA -0.37 0.04 0.27 -0.75 4.34 3.53 1i93A12 ARG 6 HB2 -0.22 -0.07 -0.42 -0.04 1.90 1.16 1i93A12 ARG 6 HB3 -0.20 0.11 0.05 -0.04 1.80 1.72 1i93A12 ARG 6 HG2 -0.03 -0.02 0.07 -0.04 1.67 1.65 1i93A12 ARG 6 HG3 -0.06 0.00 -0.00 -0.04 1.67 1.57 1i93A12 ARG 6 HD2 -0.08 0.04 0.16 -0.04 3.22 3.30 1i93A12 ARG 6 HD3 0.00 -0.01 0.05 -0.04 3.22 3.23 1i93A12 GLY 7 H -1.59 -0.20 -0.64 -0.55 8.43 5.45 1i93A12 GLY 7 HA2 -0.47 -0.02 0.25 -0.51 4.01 3.26 1i93A12 GLY 7 HA3 -0.21 0.20 0.82 -0.51 4.01 4.31 1i93A12 ASP 8 H -0.44 -0.16 -0.12 -0.55 8.40 7.14 1i93A12 ASP 8 HA -0.10 0.17 0.51 -0.75 4.63 4.45 1i93A12 ASP 8 HB2 -0.18 0.31 0.19 -0.04 2.71 2.98 1i93A12 ASP 8 HB3 -0.06 -0.03 0.09 -0.04 2.70 2.66 1i93A12 MET 9 H -0.01 0.14 0.08 -0.55 8.47 8.14 1i93A12 MET 9 HA 0.00 0.13 0.49 -0.75 4.52 4.39 1i93A12 MET 9 HB2 0.04 -0.00 0.24 -0.04 2.15 2.39 1i93A12 MET 9 HB3 0.03 -0.00 0.16 -0.04 2.03 2.18 1i93A12 MET 9 HG2 0.00 0.05 0.02 -0.04 2.63 2.66 1i93A12 MET 9 HG3 -0.01 -0.02 0.05 -0.04 2.56 2.55 1i93A12 MET 9 HE3 0.01 -0.00 0.06 -0.04 2.10 2.12 1i93A12 ARG 10 H -0.00 0.46 0.07 -0.55 8.46 8.44 1i93A12 ARG 10 HA -0.21 0.14 0.47 -0.75 4.34 3.99 1i93A12 ARG 10 HB2 0.06 -0.01 0.07 -0.04 1.90 1.98 1i93A12 ARG 10 HB3 0.05 -0.08 -0.03 -0.04 1.80 1.71 1i93A12 ARG 10 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.63 1i93A12 ARG 10 HG3 0.09 -0.02 0.06 -0.04 1.67 1.76 1i93A12 ARG 10 HD2 0.29 -0.06 -0.01 -0.04 3.22 3.39 1i93A12 ARG 10 HD3 0.03 0.16 -0.04 -0.04 3.22 3.32 1i93A12 ARG 11 H -0.02 0.39 -0.49 -0.55 8.46 7.79 1i93A12 ARG 11 HA -0.00 0.06 0.43 -0.75 4.34 4.07 1i93A12 ARG 11 HB2 0.01 -0.02 0.04 -0.04 1.90 1.89 1i93A12 ARG 11 HB3 0.01 -0.00 0.16 -0.04 1.80 1.93 1i93A12 ARG 11 HG2 0.01 0.04 -0.05 -0.04 1.67 1.62 1i93A12 ARG 11 HG3 0.01 -0.00 -0.00 -0.04 1.67 1.63 1i93A12 ARG 11 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.18 1i93A12 ARG 11 HD3 0.01 0.00 -0.03 -0.04 3.22 3.17 1i93A12 CYS 12 H -0.01 0.31 0.16 -0.55 8.50 8.41 1i93A12 CYS 12 HA -0.01 0.18 0.60 -0.75 4.58 4.60 1i93A12 CYS 12 HB2 -0.05 -0.00 -0.37 -0.04 2.97 2.50 1i93A12 CYS 12 HB3 -0.01 0.04 0.03 -0.04 2.97 2.99