============================================================================= 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 5.405 16.155 -6.579 -99.200 -91.000 TRP 3 1.040 10.307 12.772 -0.321 -99.200 -91.000 TRP6 3 1.020 7.972 12.271 -0.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i93A4 CYS 2 H 0.01 0.10 0.03 -0.55 8.50 8.09 1i93A4 CYS 2 HA -0.12 0.02 0.10 -0.75 4.58 3.82 1i93A4 CYS 2 HB2 -0.04 -0.05 -0.19 -0.04 2.97 2.65 1i93A4 CYS 2 HB3 -0.03 0.06 -0.08 -0.04 2.97 2.88 1i93A4 HIS 3 H -0.10 0.08 0.05 -0.55 8.41 7.90 1i93A4 HIS 3 HA 0.08 0.05 0.41 -0.75 4.63 4.41 1i93A4 HIS 3 HB2 0.27 -0.02 0.03 -0.04 3.26 3.51 1i93A4 HIS 3 HB3 0.10 0.05 0.10 -0.04 3.20 3.40 1i93A4 HIS 3 HD2 0.13 -0.15 -0.05 -0.04 6.97 6.85 1i93A4 HIS 3 HE1 0.04 0.03 0.03 -0.04 7.75 7.81 1i93A4 TRP 4 H 0.59 0.16 0.11 -0.55 7.97 8.28 1i93A4 TRP 4 HA -0.02 0.18 0.44 -0.75 4.62 4.46 1i93A4 TRP 4 HB2 0.00 0.02 0.14 -0.04 3.23 3.35 1i93A4 TRP 4 HB3 -0.00 0.07 0.11 -0.04 3.23 3.37 1i93A4 TRP 4 HD1 0.01 0.03 0.06 -0.04 7.22 7.28 1i93A4 TRP 4 HE1 0.01 0.02 0.02 -0.04 10.20 10.21 1i93A4 TRP 4 HE3 0.09 -0.16 -0.26 -0.04 7.59 7.21 1i93A4 TRP 4 HZ2 0.01 0.02 -0.01 -0.04 7.44 7.43 1i93A4 TRP 4 HZ3 0.04 -0.00 -0.08 -0.04 7.13 7.04 1i93A4 TRP 4 HH2 0.02 0.02 -0.03 -0.04 7.19 7.16 1i93A4 LEU 5 H 0.49 0.28 -0.67 -0.55 8.37 7.92 1i93A4 LEU 5 HA -0.57 0.11 0.58 -0.75 4.35 3.72 1i93A4 LEU 5 HB2 0.28 0.04 0.01 -0.04 1.64 1.93 1i93A4 LEU 5 HB3 -0.02 0.04 -0.02 -0.04 1.64 1.61 1i93A4 LEU 5 HG 0.60 -0.10 -0.16 -0.04 1.64 1.94 1i93A4 LEU 5 HD13 0.11 0.01 -0.03 -0.04 0.93 0.98 1i93A4 LEU 5 HD23 -0.16 0.02 -0.01 -0.04 0.89 0.70 1i93A4 ARG 6 H -0.26 0.16 0.15 -0.55 8.46 7.96 1i93A4 ARG 6 HA -0.11 0.03 0.30 -0.75 4.34 3.81 1i93A4 ARG 6 HB2 -0.03 -0.10 -0.45 -0.04 1.90 1.28 1i93A4 ARG 6 HB3 -0.02 0.09 0.05 -0.04 1.80 1.88 1i93A4 ARG 6 HG2 -0.06 -0.02 0.06 -0.04 1.67 1.61 1i93A4 ARG 6 HG3 -0.03 -0.00 -0.01 -0.04 1.67 1.59 1i93A4 ARG 6 HD2 -0.02 0.01 0.04 -0.04 3.22 3.21 1i93A4 ARG 6 HD3 -0.05 0.03 0.11 -0.04 3.22 3.27 1i93A4 GLY 7 H -0.21 0.08 -0.68 -0.55 8.43 7.09 1i93A4 GLY 7 HA2 -0.06 0.01 0.20 -0.51 4.01 3.64 1i93A4 GLY 7 HA3 -0.06 0.01 0.35 -0.51 4.01 3.80 1i93A4 ASP 8 H 0.00 0.22 -0.41 -0.55 8.40 7.66 1i93A4 ASP 8 HA 0.00 0.12 0.41 -0.75 4.63 4.41 1i93A4 ASP 8 HB2 0.01 -0.16 0.12 -0.04 2.71 2.64 1i93A4 ASP 8 HB3 0.05 0.09 0.01 -0.04 2.70 2.81 1i93A4 MET 9 H -0.02 0.11 0.06 -0.55 8.47 8.08 1i93A4 MET 9 HA -0.00 0.07 0.36 -0.75 4.52 4.19 1i93A4 MET 9 HB2 -0.04 -0.01 0.21 -0.04 2.15 2.27 1i93A4 MET 9 HB3 -0.02 -0.00 0.11 -0.04 2.03 2.08 1i93A4 MET 9 HG2 -0.01 -0.02 0.08 -0.04 2.63 2.64 1i93A4 MET 9 HG3 -0.01 0.01 0.07 -0.04 2.56 2.60 1i93A4 MET 9 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.07 1i93A4 ARG 10 H 0.02 0.38 0.21 -0.55 8.46 8.52 1i93A4 ARG 10 HA 0.03 0.18 0.36 -0.75 4.34 4.15 1i93A4 ARG 10 HB2 0.13 -0.05 0.14 -0.04 1.90 2.08 1i93A4 ARG 10 HB3 0.14 0.01 -0.03 -0.04 1.80 1.89 1i93A4 ARG 10 HG2 0.05 0.16 0.06 -0.04 1.67 1.90 1i93A4 ARG 10 HG3 0.04 -0.04 -0.04 -0.04 1.67 1.59 1i93A4 ARG 10 HD2 0.06 -0.02 0.03 -0.04 3.22 3.25 1i93A4 ARG 10 HD3 0.12 -0.04 0.07 -0.04 3.22 3.34 1i93A4 ARG 11 H -0.01 0.34 -0.72 -0.55 8.46 7.52 1i93A4 ARG 11 HA 0.00 0.10 0.54 -0.75 4.34 4.23 1i93A4 ARG 11 HB2 -0.01 0.01 0.06 -0.04 1.90 1.92 1i93A4 ARG 11 HB3 -0.01 0.03 0.15 -0.04 1.80 1.93 1i93A4 ARG 11 HG2 0.00 0.04 -0.04 -0.04 1.67 1.62 1i93A4 ARG 11 HG3 0.00 -0.05 -0.11 -0.04 1.67 1.47 1i93A4 ARG 11 HD2 -0.00 0.00 0.00 -0.04 3.22 3.18 1i93A4 ARG 11 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.19 1i93A4 CYS 12 H -0.00 0.41 -0.20 -0.55 8.50 8.15 1i93A4 CYS 12 HA -0.02 0.13 0.35 -0.75 4.58 4.28 1i93A4 CYS 12 HB2 -0.02 0.02 0.06 -0.04 2.97 2.99 1i93A4 CYS 12 HB3 -0.03 -0.01 0.04 -0.04 2.97 2.92