============================================================================= 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 -7.094 95.855 56.040 -99.200 -91.000 HIS 10 0.900 -9.546 84.164 48.908 -99.200 -91.000 PHE 19 1.000 -6.706 71.015 40.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n00B1 THR 2045 HA 0.13 -0.05 0.15 -0.75 4.39 3.87 3n00B1 THR 2045 HB 0.04 -0.03 0.07 -0.04 4.32 4.35 3n00B1 THR 2045 HG23 0.03 -0.00 0.03 -0.04 1.22 1.24 3n00B1 HIS 2046 H 0.15 0.19 0.13 -0.55 8.41 8.33 3n00B1 HIS 2046 HA -0.01 0.19 0.89 -0.75 4.63 4.95 3n00B1 HIS 2046 HB2 -0.01 -0.05 -0.04 -0.04 3.26 3.12 3n00B1 HIS 2046 HB3 -0.01 0.04 -0.11 -0.04 3.20 3.07 3n00B1 HIS 2046 HD2 -0.02 -0.02 -0.01 -0.04 6.97 6.88 3n00B1 HIS 2046 HE1 -0.01 -0.00 -0.08 -0.04 7.75 7.62 3n00B1 ARG 2047 H 0.02 0.20 0.12 -0.55 8.46 8.25 3n00B1 ARG 2047 HA 0.03 0.13 0.80 -0.75 4.34 4.55 3n00B1 ARG 2047 HB2 -0.00 0.00 0.13 -0.04 1.90 2.00 3n00B1 ARG 2047 HB3 0.01 -0.02 -0.08 -0.04 1.80 1.67 3n00B1 ARG 2047 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 3n00B1 ARG 2047 HG3 0.01 0.03 -0.04 -0.04 1.67 1.63 3n00B1 ARG 2047 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 3n00B1 ARG 2047 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 3n00B1 LEU 2048 H 0.02 0.23 0.07 -0.55 8.37 8.14 3n00B1 LEU 2048 HA 0.01 0.16 0.87 -0.75 4.35 4.63 3n00B1 LEU 2048 HB2 0.01 0.00 0.12 -0.04 1.64 1.73 3n00B1 LEU 2048 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.57 3n00B1 LEU 2048 HG 0.02 -0.01 -0.24 -0.04 1.64 1.37 3n00B1 LEU 2048 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 3n00B1 LEU 2048 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.80 3n00B1 ILE 2049 H -0.01 0.31 0.10 -0.55 8.25 8.10 3n00B1 ILE 2049 HA 0.01 0.11 0.81 -0.75 4.18 4.35 3n00B1 ILE 2049 HB 0.01 0.04 -0.29 -0.04 1.89 1.62 3n00B1 ILE 2049 HG12 0.07 0.03 -0.15 -0.04 1.49 1.39 3n00B1 ILE 2049 HG13 0.04 -0.03 0.03 -0.04 1.21 1.21 3n00B1 ILE 2049 HG23 -0.05 0.02 -0.08 -0.04 0.93 0.78 3n00B1 ILE 2049 HD13 0.09 0.02 -0.16 -0.04 0.88 0.78 3n00B1 THR 2050 H 0.02 0.15 0.14 -0.55 8.28 8.03 3n00B1 THR 2050 HA 0.01 0.16 0.57 -0.75 4.39 4.38 3n00B1 THR 2050 HB 0.02 -0.04 0.15 -0.04 4.32 4.40 3n00B1 THR 2050 HG23 0.01 0.06 0.07 -0.04 1.22 1.32 3n00B1 LEU 2051 H 0.02 0.21 0.21 -0.55 8.37 8.27 3n00B1 LEU 2051 HA 0.08 0.14 0.41 -0.75 4.35 4.22 3n00B1 LEU 2051 HB2 0.03 0.08 0.17 -0.04 1.64 1.87 3n00B1 LEU 2051 HB3 0.03 -0.04 0.17 -0.04 1.64 1.75 3n00B1 LEU 2051 HG 0.03 0.00 -0.10 -0.04 1.64 1.53 3n00B1 LEU 2051 HD13 0.07 0.00 0.06 -0.04 0.93 1.02 3n00B1 LEU 2051 HD23 0.02 0.02 0.03 -0.04 0.89 0.92 3n00B1 ALA 2052 H 0.03 0.07 -0.13 -0.55 8.40 7.82 3n00B1 ALA 2052 HA 0.02 0.13 0.48 -0.75 4.34 4.21 3n00B1 ALA 2052 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 3n00B1 ASP 2053 H 0.04 0.06 -0.24 -0.55 8.40 7.71 3n00B1 ASP 2053 HA 0.02 0.07 0.39 -0.75 4.63 4.36 3n00B1 ASP 2053 HB2 0.04 -0.01 0.12 -0.04 2.71 2.82 3n00B1 ASP 2053 HB3 0.04 0.05 0.03 -0.04 2.70 2.78 3n00B1 HIS 2054 H 0.14 0.59 -0.19 -0.55 8.41 8.40 3n00B1 HIS 2054 HA 0.01 0.03 0.45 -0.75 4.63 4.36 3n00B1 HIS 2054 HB2 0.01 0.04 -0.00 -0.04 3.26 3.27 3n00B1 HIS 2054 HB3 0.01 0.10 0.08 -0.04 3.20 3.34 3n00B1 HIS 2054 HD2 0.01 0.01 -0.05 -0.04 6.97 6.89 3n00B1 HIS 2054 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 3n00B1 ILE 2055 H 0.04 0.39 -0.27 -0.55 8.25 7.87 3n00B1 ILE 2055 HA -0.10 0.03 0.42 -0.75 4.18 3.77 3n00B1 ILE 2055 HB 0.00 0.13 0.23 -0.04 1.89 2.21 3n00B1 ILE 2055 HG12 -0.00 -0.03 0.04 -0.04 1.49 1.45 3n00B1 ILE 2055 HG13 0.04 0.13 0.10 -0.04 1.21 1.43 3n00B1 ILE 2055 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.77 3n00B1 ILE 2055 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.80 3n00B1 CYS 2056 H -0.01 0.44 -0.08 -0.55 8.50 8.31 3n00B1 CYS 2056 HA -0.03 0.03 0.43 -0.75 4.58 4.26 3n00B1 CYS 2056 HB2 -0.01 0.06 0.12 -0.04 2.97 3.10 3n00B1 CYS 2056 HB3 -0.02 -0.02 0.04 -0.04 2.97 2.94 3n00B1 GLN 2057 H -0.02 0.51 -0.16 -0.55 8.47 8.26 3n00B1 GLN 2057 HA -0.00 0.01 0.48 -0.75 4.36 4.09 3n00B1 GLN 2057 HB2 -0.01 0.13 0.19 -0.04 2.15 2.42 3n00B1 GLN 2057 HB3 0.01 -0.03 0.01 -0.04 2.02 1.97 3n00B1 GLN 2057 HG2 0.02 -0.05 0.04 -0.04 2.40 2.37 3n00B1 GLN 2057 HG3 0.03 0.21 0.08 -0.04 2.39 2.67 3n00B1 GLN 2057 HE21 0.04 -0.00 -0.04 -0.04 6.97 6.93 3n00B1 GLN 2057 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 3n00B1 ILE 2058 H -0.15 0.62 -0.10 -0.55 8.25 8.08 3n00B1 ILE 2058 HA -0.06 0.00 0.37 -0.75 4.18 3.74 3n00B1 ILE 2058 HB -0.17 0.10 0.16 -0.04 1.89 1.94 3n00B1 ILE 2058 HG12 -0.16 -0.04 0.03 -0.04 1.49 1.27 3n00B1 ILE 2058 HG13 -0.42 0.05 0.09 -0.04 1.21 0.89 3n00B1 ILE 2058 HG23 -0.05 -0.01 -0.09 -0.04 0.93 0.73 3n00B1 ILE 2058 HD13 -0.59 -0.01 -0.04 -0.04 0.88 0.19 3n00B1 ILE 2059 H -0.03 0.55 -0.13 -0.55 8.25 8.09 3n00B1 ILE 2059 HA 0.11 0.02 0.49 -0.75 4.18 4.04 3n00B1 ILE 2059 HB -0.02 0.08 0.18 -0.04 1.89 2.09 3n00B1 ILE 2059 HG12 0.04 -0.04 0.03 -0.04 1.49 1.48 3n00B1 ILE 2059 HG13 0.00 0.02 0.08 -0.04 1.21 1.27 3n00B1 ILE 2059 HG23 -0.06 -0.02 -0.12 -0.04 0.93 0.70 3n00B1 ILE 2059 HD13 -0.02 -0.02 -0.12 -0.04 0.88 0.68 3n00B1 THR 2060 H 0.00 0.70 -0.07 -0.55 8.28 8.37 3n00B1 THR 2060 HA 0.03 0.00 0.41 -0.75 4.39 4.08 3n00B1 THR 2060 HB 0.01 0.07 0.21 -0.04 4.32 4.57 3n00B1 THR 2060 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 3n00B1 GLN 2061 H 0.02 0.83 0.04 -0.55 8.47 8.81 3n00B1 GLN 2061 HA 0.03 -0.00 0.44 -0.75 4.36 4.07 3n00B1 ASP 2062 H 0.06 0.52 -0.33 -0.55 8.40 8.11 3n00B1 ASP 2062 HA 0.00 -0.04 0.40 -0.75 4.63 4.24 3n00B1 ASP 2062 HB2 0.03 0.11 0.16 -0.04 2.71 2.97 3n00B1 ASP 2062 HB3 0.12 0.09 0.18 -0.04 2.70 3.05 3n00B1 PHE 2063 H 0.29 0.57 -0.12 -0.55 8.34 8.53 3n00B1 PHE 2063 HA -0.01 0.04 0.61 -0.75 4.62 4.51 3n00B1 PHE 2063 HB2 -0.01 0.15 0.17 -0.04 3.15 3.42 3n00B1 PHE 2063 HB3 -0.01 -0.05 0.03 -0.04 3.06 3.00 3n00B1 PHE 2063 HD2 -0.01 0.10 0.06 -0.04 7.28 7.38 3n00B1 PHE 2063 HE2 -0.01 -0.02 0.00 -0.04 7.38 7.31 3n00B1 PHE 2063 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.25 3n00B1 ALA 2064 H 0.10 0.44 -0.25 -0.55 8.40 8.14 3n00B1 ALA 2064 HA 0.06 0.10 0.65 -0.75 4.34 4.40 3n00B1 ALA 2064 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 3n00B1 ARG 2065 H 0.00 0.42 -0.49 -0.55 8.46 7.83 3n00B1 ARG 2065 HA -0.00 0.10 0.35 -0.75 4.34 4.03 3n00B1 ARG 2065 HB2 -0.02 -0.08 0.06 -0.04 1.90 1.83 3n00B1 ARG 2065 HB3 -0.01 0.07 0.04 -0.04 1.80 1.86 3n00B1 ARG 2065 HG2 -0.05 0.53 0.18 -0.04 1.67 2.30 3n00B1 ARG 2065 HG3 -0.05 -0.07 0.06 -0.04 1.67 1.57 3n00B1 ARG 2065 HD2 -0.03 -0.07 0.04 -0.04 3.22 3.11 3n00B1 ARG 2065 HD3 -0.02 -0.04 0.03 -0.04 3.22 3.15