============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 4 0.840 -6.037 4.589 5.511 -99.200 -91.000 PHE 6 1.000 -3.388 -1.149 8.911 -99.200 -91.000 HIS 18 0.900 1.762 10.253 1.338 -99.200 -91.000 PHE 23 1.000 3.914 -11.347 -4.148 -99.200 -91.000 TYR 27 0.840 -0.919 -5.063 5.693 -99.200 -91.000 TRP 30 1.040 1.370 4.703 6.234 -99.200 -91.000 TRP6 30 1.020 -0.380 5.722 5.024 -99.200 -91.000 PHE 32 1.000 9.986 1.843 6.671 -99.200 -91.000 PHE 34 1.000 17.794 5.145 4.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1hA17 GLU 1 HA 0.02 -0.10 0.15 -0.75 4.29 3.60 1d1hA17 GLU 1 HB2 0.02 -0.01 0.03 -0.04 2.09 2.09 1d1hA17 GLU 1 HB3 0.02 -0.01 -0.10 -0.04 1.99 1.87 1d1hA17 GLU 1 HG2 0.02 -0.00 0.02 -0.04 2.34 2.33 1d1hA17 GLU 1 HG3 0.02 -0.01 0.00 -0.04 2.34 2.31 1d1hA17 CYS 2 H 0.03 0.09 -0.09 -0.55 8.50 7.98 1d1hA17 CYS 2 HA 0.04 0.00 -0.04 -0.75 4.58 3.83 1d1hA17 CYS 2 HB2 0.05 -0.00 -0.17 -0.04 2.97 2.81 1d1hA17 CYS 2 HB3 0.04 0.04 -0.57 -0.04 2.97 2.44 1d1hA17 ARG 3 H 0.03 0.24 0.07 -0.55 8.46 8.25 1d1hA17 ARG 3 HA 0.06 0.12 0.62 -0.75 4.34 4.39 1d1hA17 ARG 3 HB2 0.02 0.26 0.26 -0.04 1.90 2.39 1d1hA17 ARG 3 HB3 -0.00 -0.01 0.07 -0.04 1.80 1.82 1d1hA17 ARG 3 HG2 0.02 0.33 -0.05 -0.04 1.67 1.93 1d1hA17 ARG 3 HG3 0.03 -0.35 -0.16 -0.04 1.67 1.15 1d1hA17 ARG 3 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.19 1d1hA17 ARG 3 HD3 0.04 -0.06 -0.29 -0.04 3.22 2.86 1d1hA17 TYR 4 H 0.16 0.30 0.19 -0.55 8.29 8.39 1d1hA17 TYR 4 HA -0.05 -0.07 0.33 -0.75 4.56 4.02 1d1hA17 TYR 4 HB2 0.05 0.01 0.10 -0.04 3.06 3.18 1d1hA17 TYR 4 HB3 0.01 0.09 0.10 -0.04 2.98 3.15 1d1hA17 TYR 4 HD2 0.11 0.04 -0.08 -0.04 7.15 7.18 1d1hA17 TYR 4 HE2 0.26 0.02 0.01 -0.04 6.85 7.11 1d1hA17 LEU 5 H -1.89 0.03 0.09 -0.55 8.37 6.06 1d1hA17 LEU 5 HA -1.19 0.10 0.41 -0.75 4.35 2.91 1d1hA17 LEU 5 HB2 -1.99 -0.05 0.16 -0.04 1.64 -0.28 1d1hA17 LEU 5 HB3 -0.63 0.06 0.02 -0.04 1.64 1.05 1d1hA17 LEU 5 HG -2.35 -0.08 0.09 -0.04 1.64 -0.74 1d1hA17 LEU 5 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1d1hA17 LEU 5 HD23 -1.70 0.01 0.10 -0.04 0.89 -0.74 1d1hA17 PHE 6 H -0.89 0.42 0.28 -0.55 8.34 7.60 1d1hA17 PHE 6 HA -0.59 -0.07 0.30 -0.75 4.62 3.52 1d1hA17 PHE 6 HB2 -0.16 0.32 0.31 -0.04 3.15 3.57 1d1hA17 PHE 6 HB3 -0.20 -0.04 0.21 -0.04 3.06 2.99 1d1hA17 PHE 6 HD2 -0.41 0.10 -0.17 -0.04 7.28 6.76 1d1hA17 PHE 6 HE2 -0.20 -0.01 -0.03 -0.04 7.38 7.10 1d1hA17 PHE 6 HZ -0.14 -0.00 -0.02 -0.04 7.32 7.12 1d1hA17 GLY 7 H -0.15 0.14 -0.04 -0.55 8.43 7.83 1d1hA17 GLY 7 HA2 0.05 0.13 0.82 -0.51 4.01 4.51 1d1hA17 GLY 7 HA3 0.02 0.01 0.19 -0.51 4.01 3.72 1d1hA17 GLY 8 H 0.05 0.16 0.13 -0.55 8.43 8.23 1d1hA17 GLY 8 HA2 0.05 0.07 0.35 -0.51 4.01 3.96 1d1hA17 GLY 8 HA3 0.03 0.01 0.32 -0.51 4.01 3.85 1d1hA17 CYS 9 H -0.00 0.57 0.33 -0.55 8.50 8.84 1d1hA17 CYS 9 HA 0.01 0.10 0.81 -0.75 4.58 4.73 1d1hA17 CYS 9 HB2 0.01 -0.01 -0.06 -0.04 2.97 2.86 1d1hA17 CYS 9 HB3 0.01 0.19 -0.24 -0.04 2.97 2.89 1d1hA17 LYS 10 H 0.01 0.16 0.16 -0.55 8.42 8.19 1d1hA17 LYS 10 HA -0.01 0.19 0.67 -0.75 4.32 4.41 1d1hA17 LYS 10 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 1d1hA17 LYS 10 HB3 0.02 0.01 0.07 -0.04 1.79 1.85 1d1hA17 LYS 10 HG2 -0.01 0.04 -0.09 -0.04 1.46 1.36 1d1hA17 LYS 10 HG3 0.00 0.02 -0.01 -0.04 1.46 1.43 1d1hA17 LYS 10 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 1d1hA17 LYS 10 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1d1hA17 LYS 10 HE2 -0.01 0.03 0.04 -0.04 2.99 3.00 1d1hA17 LYS 10 HE3 -0.00 0.00 0.00 -0.04 2.99 2.96 1d1hA17 THR 11 H 0.02 0.10 -0.03 -0.55 8.28 7.83 1d1hA17 THR 11 HA 0.07 0.23 0.61 -0.75 4.39 4.55 1d1hA17 THR 11 HB 0.03 -0.21 -0.05 -0.04 4.32 4.06 1d1hA17 THR 11 HG23 0.04 0.04 0.04 -0.04 1.22 1.31 1d1hA17 THR 12 H 0.04 0.25 0.14 -0.55 8.28 8.16 1d1hA17 THR 12 HA 0.03 -0.12 0.54 -0.75 4.39 4.08 1d1hA17 THR 12 HB 0.03 -0.02 0.16 -0.04 4.32 4.46 1d1hA17 THR 12 HG23 0.03 0.04 0.01 -0.04 1.22 1.26 1d1hA17 SER 13 H 0.03 0.03 -0.18 -0.55 8.46 7.79 1d1hA17 SER 13 HA 0.02 0.25 0.54 -0.75 4.49 4.55 1d1hA17 SER 13 HB2 0.02 0.05 0.11 -0.04 3.95 4.09 1d1hA17 SER 13 HB3 0.02 -0.08 0.08 -0.04 3.93 3.91 1d1hA17 ASP 14 H 0.02 0.27 -0.90 -0.55 8.40 7.24 1d1hA17 ASP 14 HA 0.02 0.17 0.73 -0.75 4.63 4.80 1d1hA17 ASP 14 HB2 0.02 0.15 0.18 -0.04 2.71 3.02 1d1hA17 ASP 14 HB3 0.02 0.05 0.27 -0.04 2.70 2.99 1d1hA17 CYS 15 H 0.02 0.29 -0.40 -0.55 8.50 7.87 1d1hA17 CYS 15 HA 0.02 -0.12 0.93 -0.75 4.58 4.65 1d1hA17 CYS 15 HB2 0.01 0.24 -0.20 -0.04 2.97 2.98 1d1hA17 CYS 15 HB3 -0.02 0.00 -0.04 -0.04 2.97 2.87 1d1hA17 CYS 16 H 0.03 0.26 -0.20 -0.55 8.50 8.04 1d1hA17 CYS 16 HA 0.06 0.12 0.26 -0.75 4.58 4.27 1d1hA17 CYS 16 HB2 0.14 -0.08 -0.03 -0.04 2.97 2.97 1d1hA17 CYS 16 HB3 0.14 -0.06 0.12 -0.04 2.97 3.12 1d1hA17 LYS 17 H 0.12 0.03 0.09 -0.55 8.42 8.10 1d1hA17 LYS 17 HA 0.01 0.30 0.75 -0.75 4.32 4.63 1d1hA17 LYS 17 HB2 0.00 -0.01 0.15 -0.04 1.87 1.97 1d1hA17 LYS 17 HB3 -0.21 -0.06 0.12 -0.04 1.79 1.60 1d1hA17 LYS 17 HG2 -0.10 0.03 -0.01 -0.04 1.46 1.34 1d1hA17 LYS 17 HG3 -0.03 0.06 -0.00 -0.04 1.46 1.45 1d1hA17 LYS 17 HD2 -0.11 -0.04 0.02 -0.04 1.69 1.51 1d1hA17 LYS 17 HD3 -0.09 0.01 -0.01 -0.04 1.68 1.56 1d1hA17 LYS 17 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.95 1d1hA17 LYS 17 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1d1hA17 HIS 18 H 0.14 0.08 0.11 -0.55 8.41 8.20 1d1hA17 HIS 18 HA 0.14 0.15 0.38 -0.75 4.63 4.54 1d1hA17 HIS 18 HB2 0.37 -0.03 0.07 -0.04 3.26 3.63 1d1hA17 HIS 18 HB3 0.13 -0.05 0.11 -0.04 3.20 3.35 1d1hA17 HIS 18 HD2 0.01 -0.01 0.05 -0.04 6.97 6.98 1d1hA17 HIS 18 HE1 -0.05 0.03 0.01 -0.04 7.75 7.69 1d1hA17 LEU 19 H 0.24 -0.08 -1.01 -0.55 8.37 6.97 1d1hA17 LEU 19 HA 0.12 0.06 0.30 -0.75 4.35 4.08 1d1hA17 LEU 19 HB2 0.00 -0.08 -0.26 -0.04 1.64 1.27 1d1hA17 LEU 19 HB3 -0.13 0.04 -0.39 -0.04 1.64 1.12 1d1hA17 LEU 19 HG -0.53 -0.05 -0.35 -0.04 1.64 0.66 1d1hA17 LEU 19 HD13 -0.11 -0.09 -0.05 -0.04 0.93 0.64 1d1hA17 LEU 19 HD23 -0.83 -0.05 -0.54 -0.04 0.89 -0.58 1d1hA17 GLY 20 H 0.02 0.77 -0.04 -0.55 8.43 8.63 1d1hA17 GLY 20 HA2 0.04 0.18 0.84 -0.51 4.01 4.56 1d1hA17 GLY 20 HA3 0.07 0.04 0.20 -0.51 4.01 3.80 1d1hA17 CYS 21 H 0.03 0.14 0.13 -0.55 8.50 8.25 1d1hA17 CYS 21 HA 0.01 0.15 0.46 -0.75 4.58 4.44 1d1hA17 CYS 21 HB2 0.02 0.15 -0.28 -0.04 2.97 2.82 1d1hA17 CYS 21 HB3 0.04 -0.18 -0.52 -0.04 2.97 2.27 1d1hA17 LYS 22 H -0.01 0.32 0.24 -0.55 8.42 8.41 1d1hA17 LYS 22 HA 0.07 0.20 0.91 -0.75 4.32 4.75 1d1hA17 LYS 22 HB2 -0.03 -0.17 0.06 -0.04 1.87 1.68 1d1hA17 LYS 22 HB3 0.02 0.03 0.03 -0.04 1.79 1.83 1d1hA17 LYS 22 HG2 0.04 0.08 -0.22 -0.04 1.46 1.32 1d1hA17 LYS 22 HG3 0.02 0.12 0.00 -0.04 1.46 1.56 1d1hA17 LYS 22 HD2 0.02 0.03 0.04 -0.04 1.69 1.74 1d1hA17 LYS 22 HD3 -0.01 -0.12 0.01 -0.04 1.68 1.52 1d1hA17 LYS 22 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1d1hA17 LYS 22 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 1d1hA17 PHE 23 H 0.19 0.21 0.06 -0.55 8.34 8.24 1d1hA17 PHE 23 HA -0.05 0.15 0.47 -0.75 4.62 4.43 1d1hA17 PHE 23 HB2 -0.02 -0.02 0.15 -0.04 3.15 3.23 1d1hA17 PHE 23 HB3 -0.03 0.03 0.26 -0.04 3.06 3.28 1d1hA17 PHE 23 HD2 -0.02 -0.02 -0.02 -0.04 7.28 7.18 1d1hA17 PHE 23 HE2 -0.02 0.02 0.00 -0.04 7.38 7.35 1d1hA17 PHE 23 HZ -0.01 -0.00 0.01 -0.04 7.32 7.27 1d1hA17 ARG 24 H -0.14 0.44 -0.20 -0.55 8.46 8.01 1d1hA17 ARG 24 HA -0.07 0.21 0.72 -0.75 4.34 4.45 1d1hA17 ARG 24 HB2 -0.11 -0.11 0.07 -0.04 1.90 1.71 1d1hA17 ARG 24 HB3 -0.05 0.07 0.03 -0.04 1.80 1.80 1d1hA17 ARG 24 HG2 0.02 0.18 -0.66 -0.04 1.67 1.17 1d1hA17 ARG 24 HG3 -0.03 -0.13 -0.39 -0.04 1.67 1.09 1d1hA17 ARG 24 HD2 -0.03 0.00 -0.07 -0.04 3.22 3.08 1d1hA17 ARG 24 HD3 -0.04 0.02 -0.05 -0.04 3.22 3.10 1d1hA17 ASP 25 H -0.27 0.12 0.13 -0.55 8.40 7.83 1d1hA17 ASP 25 HA -0.35 0.17 0.53 -0.75 4.63 4.23 1d1hA17 ASP 25 HB2 -1.19 -0.02 0.10 -0.04 2.71 1.56 1d1hA17 ASP 25 HB3 -2.17 0.02 0.05 -0.04 2.70 0.56 1d1hA17 LYS 26 H -0.33 0.07 -0.04 -0.55 8.42 7.57 1d1hA17 LYS 26 HA -0.24 0.08 0.32 -0.75 4.32 3.72 1d1hA17 LYS 26 HB2 -0.17 0.19 0.41 -0.04 1.87 2.27 1d1hA17 LYS 26 HB3 -0.15 -0.05 0.14 -0.04 1.79 1.69 1d1hA17 LYS 26 HG2 -0.24 -0.04 -0.16 -0.04 1.46 0.98 1d1hA17 LYS 26 HG3 -0.23 0.02 -0.94 -0.04 1.46 0.27 1d1hA17 LYS 26 HD2 -0.13 -0.02 -0.06 -0.04 1.69 1.44 1d1hA17 LYS 26 HD3 -0.12 0.05 -0.01 -0.04 1.68 1.57 1d1hA17 LYS 26 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.83 1d1hA17 LYS 26 HE3 -0.10 -0.02 0.00 -0.04 2.99 2.83 1d1hA17 TYR 27 H -0.65 -0.07 -0.51 -0.55 8.29 6.50 1d1hA17 TYR 27 HA -0.06 0.21 0.60 -0.75 4.56 4.55 1d1hA17 TYR 27 HB2 -0.09 -0.22 -0.16 -0.04 3.06 2.55 1d1hA17 TYR 27 HB3 -0.02 0.10 -0.27 -0.04 2.98 2.75 1d1hA17 TYR 27 HD2 -0.07 0.04 -0.46 -0.04 7.15 6.63 1d1hA17 TYR 27 HE2 -0.05 0.02 -0.07 -0.04 6.85 6.71 1d1hA17 CYS 28 H 0.02 0.10 -0.01 -0.55 8.50 8.07 1d1hA17 CYS 28 HA -0.02 0.15 0.60 -0.75 4.58 4.54 1d1hA17 CYS 28 HB2 -0.21 -0.04 -0.02 -0.04 2.97 2.65 1d1hA17 CYS 28 HB3 -0.13 -0.09 -0.22 -0.04 2.97 2.49 1d1hA17 ALA 29 H -0.06 0.57 0.14 -0.55 8.40 8.51 1d1hA17 ALA 29 HA -0.57 0.07 0.99 -0.75 4.34 4.08 1d1hA17 ALA 29 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1d1hA17 TRP 30 H -0.63 0.07 0.15 -0.55 7.97 7.01 1d1hA17 TRP 30 HA 0.00 0.17 0.33 -0.75 4.62 4.36 1d1hA17 TRP 30 HB2 0.05 -0.02 0.06 -0.04 3.23 3.28 1d1hA17 TRP 30 HB3 0.02 0.04 0.06 -0.04 3.23 3.31 1d1hA17 TRP 30 HD1 -0.03 0.03 0.05 -0.04 7.22 7.22 1d1hA17 TRP 30 HE1 -0.07 0.03 0.03 -0.04 10.20 10.16 1d1hA17 TRP 30 HE3 0.04 0.18 -0.42 -0.04 7.59 7.34 1d1hA17 TRP 30 HZ2 -0.02 0.05 0.03 -0.04 7.44 7.45 1d1hA17 TRP 30 HZ3 0.09 -0.11 -0.09 -0.04 7.13 6.98 1d1hA17 TRP 30 HH2 0.13 0.01 0.02 -0.04 7.19 7.31 1d1hA17 ASP 31 H 0.39 0.59 0.31 -0.55 8.40 9.14 1d1hA17 ASP 31 HA 0.18 0.13 0.41 -0.75 4.63 4.59 1d1hA17 ASP 31 HB2 0.19 -0.07 0.16 -0.04 2.71 2.95 1d1hA17 ASP 31 HB3 0.12 -0.04 0.12 -0.04 2.70 2.85 1d1hA17 PHE 32 H 0.34 0.75 -0.49 -0.55 8.34 8.39 1d1hA17 PHE 32 HA 0.10 -0.11 0.25 -0.75 4.62 4.10 1d1hA17 PHE 32 HB2 0.10 -0.01 0.08 -0.04 3.15 3.28 1d1hA17 PHE 32 HB3 0.08 -0.00 0.14 -0.04 3.06 3.23 1d1hA17 PHE 32 HD2 0.09 0.01 -0.01 -0.04 7.28 7.32 1d1hA17 PHE 32 HE2 0.03 -0.01 0.01 -0.04 7.38 7.37 1d1hA17 PHE 32 HZ 0.00 -0.05 -0.00 -0.04 7.32 7.23 1d1hA17 THR 33 H -0.10 -0.07 0.19 -0.55 8.28 7.76 1d1hA17 THR 33 HA 0.05 0.06 0.35 -0.75 4.39 4.09 1d1hA17 THR 33 HB -0.01 0.04 0.16 -0.04 4.32 4.47 1d1hA17 THR 33 HG23 -0.11 -0.01 0.02 -0.04 1.22 1.09 1d1hA17 PHE 34 H 0.03 0.04 0.10 -0.55 8.34 7.95 1d1hA17 PHE 34 HA 0.00 -0.05 0.40 -0.75 4.62 4.22 1d1hA17 PHE 34 HB2 -0.09 -0.09 -0.25 -0.04 3.15 2.67 1d1hA17 PHE 34 HB3 -0.02 0.12 0.18 -0.04 3.06 3.29 1d1hA17 PHE 34 HD2 -0.00 0.03 -0.14 -0.04 7.28 7.13 1d1hA17 PHE 34 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 1d1hA17 PHE 34 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.26 1d1hA17 SER 35 H 0.09 0.06 0.01 -0.55 8.46 8.07 1d1hA17 SER 35 HA 0.22 0.33 0.69 -0.75 4.49 4.97 1d1hA17 SER 35 HB2 0.10 0.03 0.03 -0.04 3.95 4.06 1d1hA17 SER 35 HB3 0.11 0.05 -0.10 -0.04 3.93 3.94