============================================================================= 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 26.618 11.345 21.361 -99.200 -91.000 TRP 3 1.040 18.844 11.927 19.107 -99.200 -91.000 TRP6 3 1.020 18.052 14.186 19.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i93A15 CYS 2 H 0.01 0.01 0.04 -0.55 8.50 8.01 1i93A15 CYS 2 HA -0.05 -0.11 0.18 -0.75 4.58 3.86 1i93A15 CYS 2 HB2 0.01 -0.03 0.00 -0.04 2.97 2.92 1i93A15 CYS 2 HB3 0.03 -0.01 0.04 -0.04 2.97 2.99 1i93A15 HIS 3 H -0.07 0.04 0.04 -0.55 8.41 7.88 1i93A15 HIS 3 HA 0.11 0.12 0.53 -0.75 4.63 4.63 1i93A15 HIS 3 HB2 0.11 -0.10 0.20 -0.04 3.26 3.43 1i93A15 HIS 3 HB3 0.06 -0.01 0.10 -0.04 3.20 3.31 1i93A15 HIS 3 HD2 0.02 -0.09 -0.21 -0.04 6.97 6.64 1i93A15 HIS 3 HE1 0.01 -0.06 0.04 -0.04 7.75 7.70 1i93A15 TRP 4 H 0.28 0.06 0.12 -0.55 7.97 7.88 1i93A15 TRP 4 HA -0.02 0.10 0.45 -0.75 4.62 4.40 1i93A15 TRP 4 HB2 -0.03 0.01 0.09 -0.04 3.23 3.26 1i93A15 TRP 4 HB3 -0.10 0.03 0.01 -0.04 3.23 3.14 1i93A15 TRP 4 HD1 -0.05 0.07 -0.15 -0.04 7.22 7.05 1i93A15 TRP 4 HE1 -0.02 0.03 -0.07 -0.04 10.20 10.09 1i93A15 TRP 4 HE3 0.00 0.08 -0.03 -0.04 7.59 7.60 1i93A15 TRP 4 HZ2 -0.01 0.02 -0.00 -0.04 7.44 7.40 1i93A15 TRP 4 HZ3 0.00 0.04 -0.01 -0.04 7.13 7.12 1i93A15 TRP 4 HH2 -0.00 0.02 0.00 -0.04 7.19 7.17 1i93A15 LEU 5 H -1.73 0.09 0.01 -0.55 8.37 6.20 1i93A15 LEU 5 HA -0.37 0.18 0.65 -0.75 4.35 4.06 1i93A15 LEU 5 HB2 -0.36 -0.06 0.10 -0.04 1.64 1.29 1i93A15 LEU 5 HB3 -0.32 0.11 -0.13 -0.04 1.64 1.26 1i93A15 LEU 5 HG -1.42 0.03 0.15 -0.04 1.64 0.35 1i93A15 LEU 5 HD13 -0.41 0.03 0.07 -0.04 0.93 0.58 1i93A15 LEU 5 HD23 -0.69 0.04 -0.02 -0.04 0.89 0.17 1i93A15 ARG 6 H -0.53 0.15 0.12 -0.55 8.46 7.65 1i93A15 ARG 6 HA -0.17 0.05 0.33 -0.75 4.34 3.80 1i93A15 ARG 6 HB2 -0.24 -0.06 -0.63 -0.04 1.90 0.93 1i93A15 ARG 6 HB3 0.05 0.07 0.23 -0.04 1.80 2.10 1i93A15 ARG 6 HG2 0.34 0.03 0.01 -0.04 1.67 2.01 1i93A15 ARG 6 HG3 0.04 0.03 0.08 -0.04 1.67 1.78 1i93A15 ARG 6 HD2 -0.84 -0.17 -0.03 -0.04 3.22 2.15 1i93A15 ARG 6 HD3 0.43 0.05 0.00 -0.04 3.22 3.66 1i93A15 GLY 7 H -0.16 0.01 -0.32 -0.55 8.43 7.41 1i93A15 GLY 7 HA2 -0.06 -0.01 0.31 -0.51 4.01 3.74 1i93A15 GLY 7 HA3 -0.05 0.23 0.82 -0.51 4.01 4.50 1i93A15 ASP 8 H -0.14 0.26 -0.36 -0.55 8.40 7.61 1i93A15 ASP 8 HA -0.04 0.15 0.50 -0.75 4.63 4.48 1i93A15 ASP 8 HB2 -0.16 0.13 0.04 -0.04 2.71 2.68 1i93A15 ASP 8 HB3 -0.25 0.08 0.06 -0.04 2.70 2.55 1i93A15 MET 9 H 0.04 0.17 0.07 -0.55 8.47 8.20 1i93A15 MET 9 HA 0.00 0.12 0.49 -0.75 4.52 4.38 1i93A15 MET 9 HB2 0.05 0.01 0.11 -0.04 2.15 2.28 1i93A15 MET 9 HB3 0.06 0.05 0.12 -0.04 2.03 2.22 1i93A15 MET 9 HG2 0.43 -0.02 0.16 -0.04 2.63 3.15 1i93A15 MET 9 HG3 0.25 -0.01 0.14 -0.04 2.56 2.90 1i93A15 MET 9 HE3 -0.01 0.01 0.03 -0.04 2.10 2.09 1i93A15 ARG 10 H -0.05 0.43 0.12 -0.55 8.46 8.40 1i93A15 ARG 10 HA -0.09 0.11 0.38 -0.75 4.34 3.98 1i93A15 ARG 10 HB2 -0.15 -0.01 0.18 -0.04 1.90 1.88 1i93A15 ARG 10 HB3 -0.16 -0.10 0.04 -0.04 1.80 1.53 1i93A15 ARG 10 HG2 -0.06 0.01 -0.00 -0.04 1.67 1.58 1i93A15 ARG 10 HG3 -0.07 0.01 0.05 -0.04 1.67 1.61 1i93A15 ARG 10 HD2 -0.11 -0.12 0.03 -0.04 3.22 2.98 1i93A15 ARG 10 HD3 -0.07 0.15 0.02 -0.04 3.22 3.28 1i93A15 ARG 11 H 0.01 0.40 -0.84 -0.55 8.46 7.48 1i93A15 ARG 11 HA -0.02 0.14 0.59 -0.75 4.34 4.30 1i93A15 ARG 11 HB2 -0.01 -0.04 -0.04 -0.04 1.90 1.78 1i93A15 ARG 11 HB3 -0.00 0.03 0.07 -0.04 1.80 1.86 1i93A15 ARG 11 HG2 -0.01 0.00 0.08 -0.04 1.67 1.70 1i93A15 ARG 11 HG3 -0.01 0.03 0.10 -0.04 1.67 1.74 1i93A15 ARG 11 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 1i93A15 ARG 11 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.17 1i93A15 CYS 12 H -0.02 0.23 -0.59 -0.55 8.50 7.57 1i93A15 CYS 12 HA 0.00 0.17 0.45 -0.75 4.58 4.45 1i93A15 CYS 12 HB2 -0.01 -0.00 -0.00 -0.04 2.97 2.92 1i93A15 CYS 12 HB3 0.02 0.04 0.02 -0.04 2.97 3.01