============================================================================= 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 -12.239 7.955 10.807 -99.200 -91.000 TRP 3 1.040 -15.241 -0.204 10.397 -99.200 -91.000 TRP6 3 1.020 -15.212 -0.535 12.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i93A3 CYS 2 H 0.11 0.05 0.06 -0.55 8.50 8.17 1i93A3 CYS 2 HA 0.01 -0.06 0.21 -0.75 4.58 3.99 1i93A3 CYS 2 HB2 0.04 -0.02 0.07 -0.04 2.97 3.02 1i93A3 CYS 2 HB3 0.06 -0.01 0.14 -0.04 2.97 3.12 1i93A3 HIS 3 H -0.24 0.06 0.13 -0.55 8.41 7.82 1i93A3 HIS 3 HA 0.12 0.21 0.86 -0.75 4.63 5.07 1i93A3 HIS 3 HB2 0.08 0.01 0.05 -0.04 3.26 3.37 1i93A3 HIS 3 HB3 0.05 0.04 -0.05 -0.04 3.20 3.21 1i93A3 HIS 3 HD2 0.02 0.09 -0.41 -0.04 6.97 6.62 1i93A3 HIS 3 HE1 -0.00 0.02 -0.00 -0.04 7.75 7.72 1i93A3 TRP 4 H 0.36 0.16 0.13 -0.55 7.97 8.08 1i93A3 TRP 4 HA -0.05 0.09 0.54 -0.75 4.62 4.45 1i93A3 TRP 4 HB2 0.01 0.08 0.09 -0.04 3.23 3.37 1i93A3 TRP 4 HB3 0.03 -0.00 0.18 -0.04 3.23 3.40 1i93A3 TRP 4 HD1 0.01 0.03 -0.06 -0.04 7.22 7.16 1i93A3 TRP 4 HE1 0.00 0.09 -0.11 -0.04 10.20 10.14 1i93A3 TRP 4 HE3 -0.04 0.08 -0.19 -0.04 7.59 7.40 1i93A3 TRP 4 HZ2 -0.01 0.06 -0.03 -0.04 7.44 7.42 1i93A3 TRP 4 HZ3 -0.03 -0.08 -0.17 -0.04 7.13 6.82 1i93A3 TRP 4 HH2 -0.01 0.05 -0.06 -0.04 7.19 7.12 1i93A3 LEU 5 H -0.62 0.16 0.13 -0.55 8.37 7.50 1i93A3 LEU 5 HA -0.08 0.22 0.69 -0.75 4.35 4.42 1i93A3 LEU 5 HB2 -0.36 -0.10 0.21 -0.04 1.64 1.35 1i93A3 LEU 5 HB3 -0.21 0.06 0.16 -0.04 1.64 1.62 1i93A3 LEU 5 HG -0.11 0.03 -0.18 -0.04 1.64 1.35 1i93A3 LEU 5 HD13 -0.06 -0.00 -0.00 -0.04 0.93 0.82 1i93A3 LEU 5 HD23 0.09 0.03 -0.03 -0.04 0.89 0.94 1i93A3 ARG 6 H -0.18 0.38 -0.04 -0.55 8.46 8.06 1i93A3 ARG 6 HA -0.07 0.05 0.27 -0.75 4.34 3.84 1i93A3 ARG 6 HB2 -0.09 -0.04 -0.16 -0.04 1.90 1.57 1i93A3 ARG 6 HB3 -0.13 0.12 -0.04 -0.04 1.80 1.71 1i93A3 ARG 6 HG2 -0.03 0.02 0.14 -0.04 1.67 1.77 1i93A3 ARG 6 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.66 1i93A3 ARG 6 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.15 1i93A3 ARG 6 HD3 -0.05 0.02 0.00 -0.04 3.22 3.15 1i93A3 GLY 7 H -1.42 -0.15 -0.72 -0.55 8.43 5.60 1i93A3 GLY 7 HA2 -0.29 -0.02 0.23 -0.51 4.01 3.42 1i93A3 GLY 7 HA3 -0.12 0.21 0.83 -0.51 4.01 4.41 1i93A3 ASP 8 H -1.01 -0.11 -0.05 -0.55 8.40 6.69 1i93A3 ASP 8 HA -0.26 0.20 0.59 -0.75 4.63 4.41 1i93A3 ASP 8 HB2 -0.35 0.33 0.22 -0.04 2.71 2.87 1i93A3 ASP 8 HB3 -0.35 -0.14 0.10 -0.04 2.70 2.27 1i93A3 MET 9 H -0.15 0.18 0.10 -0.55 8.47 8.06 1i93A3 MET 9 HA 0.00 0.18 0.55 -0.75 4.52 4.50 1i93A3 MET 9 HB2 -0.00 0.02 0.21 -0.04 2.15 2.33 1i93A3 MET 9 HB3 -0.03 0.06 0.11 -0.04 2.03 2.13 1i93A3 MET 9 HG2 -0.07 -0.01 0.10 -0.04 2.63 2.61 1i93A3 MET 9 HG3 -0.06 -0.01 -0.07 -0.04 2.56 2.38 1i93A3 MET 9 HE3 -0.02 0.01 0.03 -0.04 2.10 2.08 1i93A3 ARG 10 H -0.21 0.24 -0.71 -0.55 8.46 7.23 1i93A3 ARG 10 HA -0.04 0.18 0.71 -0.75 4.34 4.44 1i93A3 ARG 10 HB2 -0.26 -0.15 0.12 -0.04 1.90 1.57 1i93A3 ARG 10 HB3 -0.20 0.17 0.28 -0.04 1.80 2.00 1i93A3 ARG 10 HG2 -0.15 -0.03 -0.14 -0.04 1.67 1.31 1i93A3 ARG 10 HG3 -0.30 0.01 0.03 -0.04 1.67 1.36 1i93A3 ARG 10 HD2 -0.14 -0.07 0.10 -0.04 3.22 3.07 1i93A3 ARG 10 HD3 -0.07 0.07 0.03 -0.04 3.22 3.21 1i93A3 ARG 11 H 0.15 0.22 -0.65 -0.55 8.46 7.62 1i93A3 ARG 11 HA 0.22 0.15 0.44 -0.75 4.34 4.39 1i93A3 ARG 11 HB2 0.08 0.04 0.12 -0.04 1.90 2.11 1i93A3 ARG 11 HB3 0.41 0.00 -0.00 -0.04 1.80 2.17 1i93A3 ARG 11 HG2 0.14 -0.02 -0.10 -0.04 1.67 1.65 1i93A3 ARG 11 HG3 0.08 -0.01 -0.18 -0.04 1.67 1.53 1i93A3 ARG 11 HD2 0.11 0.01 -0.01 -0.04 3.22 3.29 1i93A3 ARG 11 HD3 0.08 0.01 -0.02 -0.04 3.22 3.24 1i93A3 CYS 12 H 0.06 0.20 -0.88 -0.55 8.50 7.33 1i93A3 CYS 12 HA 0.02 0.02 0.11 -0.75 4.58 3.97 1i93A3 CYS 12 HB2 0.03 0.07 -0.68 -0.04 2.97 2.35 1i93A3 CYS 12 HB3 0.02 0.01 0.06 -0.04 2.97 3.02