============================================================================= 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 -5.471 6.296 3.748 -99.200 -91.000 PHE 6 1.000 -4.514 -3.973 8.690 -99.200 -91.000 HIS 18 0.900 1.609 10.301 1.865 -99.200 -91.000 PHE 23 1.000 8.008 -8.949 -5.603 -99.200 -91.000 TYR 27 0.840 -0.744 -5.246 5.437 -99.200 -91.000 TRP 30 1.040 1.189 4.831 6.258 -99.200 -91.000 TRP6 30 1.020 -0.419 5.776 4.812 -99.200 -91.000 PHE 32 1.000 3.797 6.915 -5.500 -99.200 -91.000 PHE 34 1.000 9.392 -3.552 -3.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1hA8 GLU 1 HA 0.02 -0.06 0.10 -0.75 4.29 3.60 1d1hA8 GLU 1 HB2 0.01 -0.03 0.03 -0.04 2.09 2.07 1d1hA8 GLU 1 HB3 0.02 0.01 0.06 -0.04 1.99 2.03 1d1hA8 GLU 1 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 1d1hA8 GLU 1 HG3 0.02 -0.01 -0.06 -0.04 2.34 2.24 1d1hA8 CYS 2 H 0.04 0.09 -0.03 -0.55 8.50 8.05 1d1hA8 CYS 2 HA 0.06 0.09 -0.01 -0.75 4.58 3.97 1d1hA8 CYS 2 HB2 0.10 0.11 -0.41 -0.04 2.97 2.73 1d1hA8 CYS 2 HB3 0.06 0.03 0.02 -0.04 2.97 3.04 1d1hA8 ARG 3 H 0.06 0.30 0.19 -0.55 8.46 8.46 1d1hA8 ARG 3 HA 0.08 0.04 0.65 -0.75 4.34 4.35 1d1hA8 ARG 3 HB2 0.04 0.32 0.29 -0.04 1.90 2.52 1d1hA8 ARG 3 HB3 0.05 -0.01 0.05 -0.04 1.80 1.84 1d1hA8 ARG 3 HG2 0.04 0.35 0.01 -0.04 1.67 2.02 1d1hA8 ARG 3 HG3 0.05 -0.42 -0.17 -0.04 1.67 1.09 1d1hA8 ARG 3 HD2 0.05 -0.13 0.02 -0.04 3.22 3.12 1d1hA8 ARG 3 HD3 0.04 0.24 -0.09 -0.04 3.22 3.37 1d1hA8 TYR 4 H 0.18 0.23 0.15 -0.55 8.29 8.30 1d1hA8 TYR 4 HA 0.00 -0.05 0.26 -0.75 4.56 4.01 1d1hA8 TYR 4 HB2 0.03 0.10 0.13 -0.04 3.06 3.28 1d1hA8 TYR 4 HB3 0.00 0.13 0.07 -0.04 2.98 3.15 1d1hA8 TYR 4 HD2 0.09 0.04 0.03 -0.04 7.15 7.27 1d1hA8 TYR 4 HE2 0.24 -0.01 0.02 -0.04 6.85 7.06 1d1hA8 LEU 5 H -0.67 0.08 0.09 -0.55 8.37 7.33 1d1hA8 LEU 5 HA -0.52 0.17 0.50 -0.75 4.35 3.74 1d1hA8 LEU 5 HB2 -1.33 -0.06 0.11 -0.04 1.64 0.32 1d1hA8 LEU 5 HB3 -0.30 0.02 0.11 -0.04 1.64 1.43 1d1hA8 LEU 5 HG -0.43 0.07 -0.03 -0.04 1.64 1.21 1d1hA8 LEU 5 HD13 -1.51 0.06 0.09 -0.04 0.93 -0.48 1d1hA8 LEU 5 HD23 -0.17 0.00 0.01 -0.04 0.89 0.69 1d1hA8 PHE 6 H -0.06 0.49 0.33 -0.55 8.34 8.55 1d1hA8 PHE 6 HA -0.19 -0.02 0.32 -0.75 4.62 3.98 1d1hA8 PHE 6 HB2 -0.16 0.00 -0.46 -0.04 3.15 2.49 1d1hA8 PHE 6 HB3 -0.10 0.04 0.25 -0.04 3.06 3.21 1d1hA8 PHE 6 HD2 -0.25 -0.01 0.01 -0.04 7.28 6.99 1d1hA8 PHE 6 HE2 -0.29 -0.00 -0.01 -0.04 7.38 7.03 1d1hA8 PHE 6 HZ -0.22 0.00 -0.01 -0.04 7.32 7.06 1d1hA8 GLY 7 H 0.09 0.26 -0.14 -0.55 8.43 8.09 1d1hA8 GLY 7 HA2 0.08 0.12 0.76 -0.51 4.01 4.47 1d1hA8 GLY 7 HA3 0.08 0.03 0.13 -0.51 4.01 3.73 1d1hA8 GLY 8 H 0.07 0.11 0.15 -0.55 8.43 8.20 1d1hA8 GLY 8 HA2 0.09 0.35 0.53 -0.51 4.01 4.47 1d1hA8 GLY 8 HA3 0.05 -0.03 0.35 -0.51 4.01 3.88 1d1hA8 CYS 9 H 0.02 0.55 0.18 -0.55 8.50 8.70 1d1hA8 CYS 9 HA 0.00 0.11 0.76 -0.75 4.58 4.71 1d1hA8 CYS 9 HB2 -0.02 0.03 -0.06 -0.04 2.97 2.87 1d1hA8 CYS 9 HB3 0.00 0.20 -0.27 -0.04 2.97 2.86 1d1hA8 LYS 10 H -0.01 0.18 0.12 -0.55 8.42 8.16 1d1hA8 LYS 10 HA -0.03 0.18 0.55 -0.75 4.32 4.26 1d1hA8 LYS 10 HB2 -0.01 0.01 0.11 -0.04 1.87 1.93 1d1hA8 LYS 10 HB3 -0.03 -0.02 -0.04 -0.04 1.79 1.67 1d1hA8 LYS 10 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.44 1d1hA8 LYS 10 HG3 -0.01 0.05 0.01 -0.04 1.46 1.47 1d1hA8 LYS 10 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.64 1d1hA8 LYS 10 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 1d1hA8 LYS 10 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1d1hA8 LYS 10 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1d1hA8 THR 11 H -0.04 0.10 -0.10 -0.55 8.28 7.70 1d1hA8 THR 11 HA -0.13 0.21 0.53 -0.75 4.39 4.24 1d1hA8 THR 11 HB -0.10 0.12 0.09 -0.04 4.32 4.39 1d1hA8 THR 11 HG23 -0.04 0.02 -0.31 -0.04 1.22 0.85 1d1hA8 THR 12 H -0.12 0.20 0.13 -0.55 8.28 7.94 1d1hA8 THR 12 HA -0.07 -0.05 0.61 -0.75 4.39 4.13 1d1hA8 THR 12 HB -0.10 -0.05 0.14 -0.04 4.32 4.27 1d1hA8 THR 12 HG23 -0.05 0.02 0.00 -0.04 1.22 1.14 1d1hA8 SER 13 H -0.04 0.03 -0.12 -0.55 8.46 7.78 1d1hA8 SER 13 HA 0.04 0.24 0.57 -0.75 4.49 4.59 1d1hA8 SER 13 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.95 1d1hA8 SER 13 HB3 -0.01 -0.01 0.00 -0.04 3.93 3.87 1d1hA8 ASP 14 H -0.01 0.13 -0.92 -0.55 8.40 7.05 1d1hA8 ASP 14 HA 0.02 0.23 0.73 -0.75 4.63 4.85 1d1hA8 ASP 14 HB2 -0.02 0.00 0.09 -0.04 2.71 2.75 1d1hA8 ASP 14 HB3 0.00 0.10 0.24 -0.04 2.70 3.01 1d1hA8 CYS 15 H 0.05 0.22 -0.36 -0.55 8.50 7.86 1d1hA8 CYS 15 HA 0.06 -0.04 0.95 -0.75 4.58 4.80 1d1hA8 CYS 15 HB2 0.06 0.15 -0.15 -0.04 2.97 3.00 1d1hA8 CYS 15 HB3 0.04 0.06 0.06 -0.04 2.97 3.09 1d1hA8 CYS 16 H 0.11 0.32 -0.16 -0.55 8.50 8.22 1d1hA8 CYS 16 HA 0.13 0.13 0.35 -0.75 4.58 4.44 1d1hA8 CYS 16 HB2 0.28 -0.05 -0.04 -0.04 2.97 3.13 1d1hA8 CYS 16 HB3 0.26 -0.12 0.11 -0.04 2.97 3.19 1d1hA8 LYS 17 H 0.22 0.04 0.09 -0.55 8.42 8.22 1d1hA8 LYS 17 HA 0.03 0.28 0.74 -0.75 4.32 4.62 1d1hA8 LYS 17 HB2 0.18 -0.12 0.17 -0.04 1.87 2.06 1d1hA8 LYS 17 HB3 -0.12 0.08 0.07 -0.04 1.79 1.77 1d1hA8 LYS 17 HG2 0.02 0.07 0.03 -0.04 1.46 1.54 1d1hA8 LYS 17 HG3 0.08 -0.02 -0.00 -0.04 1.46 1.48 1d1hA8 LYS 17 HD2 0.21 -0.10 0.12 -0.04 1.69 1.88 1d1hA8 LYS 17 HD3 0.10 0.02 0.08 -0.04 1.68 1.84 1d1hA8 LYS 17 HE2 0.04 0.05 0.02 -0.04 2.99 3.06 1d1hA8 LYS 17 HE3 0.08 0.01 0.03 -0.04 2.99 3.07 1d1hA8 HIS 18 H 0.42 0.08 0.11 -0.55 8.41 8.48 1d1hA8 HIS 18 HA 0.17 0.08 0.38 -0.75 4.63 4.50 1d1hA8 HIS 18 HB2 0.34 -0.03 0.08 -0.04 3.26 3.61 1d1hA8 HIS 18 HB3 0.01 -0.02 0.07 -0.04 3.20 3.22 1d1hA8 HIS 18 HD2 -0.03 -0.05 0.02 -0.04 6.97 6.87 1d1hA8 HIS 18 HE1 -0.15 0.03 0.02 -0.04 7.75 7.61 1d1hA8 LEU 19 H 0.37 -0.12 -1.07 -0.55 8.37 7.00 1d1hA8 LEU 19 HA 0.20 0.13 0.32 -0.75 4.35 4.25 1d1hA8 LEU 19 HB2 0.08 -0.12 -0.26 -0.04 1.64 1.30 1d1hA8 LEU 19 HB3 -0.06 0.05 -0.34 -0.04 1.64 1.24 1d1hA8 LEU 19 HG -0.59 -0.08 -0.44 -0.04 1.64 0.49 1d1hA8 LEU 19 HD13 -0.33 0.04 -0.16 -0.04 0.93 0.44 1d1hA8 LEU 19 HD23 -0.71 0.03 -0.55 -0.04 0.89 -0.38 1d1hA8 GLY 20 H 0.04 0.65 -0.00 -0.55 8.43 8.57 1d1hA8 GLY 20 HA2 0.05 0.03 0.85 -0.51 4.01 4.42 1d1hA8 GLY 20 HA3 0.05 0.42 0.29 -0.51 4.01 4.27 1d1hA8 CYS 21 H -0.05 0.11 0.14 -0.55 8.50 8.16 1d1hA8 CYS 21 HA -0.13 0.10 0.57 -0.75 4.58 4.37 1d1hA8 CYS 21 HB2 -0.07 0.09 -0.05 -0.04 2.97 2.91 1d1hA8 CYS 21 HB3 -0.13 -0.31 -0.92 -0.04 2.97 1.57 1d1hA8 LYS 22 H -0.22 0.20 0.21 -0.55 8.42 8.05 1d1hA8 LYS 22 HA -0.31 0.16 0.59 -0.75 4.32 4.01 1d1hA8 LYS 22 HB2 -0.19 -0.07 0.03 -0.04 1.87 1.60 1d1hA8 LYS 22 HB3 -0.12 0.01 0.09 -0.04 1.79 1.72 1d1hA8 LYS 22 HG2 -0.11 0.09 0.01 -0.04 1.46 1.41 1d1hA8 LYS 22 HG3 -0.22 0.03 0.12 -0.04 1.46 1.35 1d1hA8 LYS 22 HD2 -0.24 -0.04 0.00 -0.04 1.69 1.37 1d1hA8 LYS 22 HD3 -0.13 0.03 0.00 -0.04 1.68 1.54 1d1hA8 LYS 22 HE2 -0.32 0.05 -0.02 -0.04 2.99 2.66 1d1hA8 LYS 22 HE3 -0.81 -0.07 -0.07 -0.04 2.99 2.00 1d1hA8 PHE 23 H -0.18 0.16 0.10 -0.55 8.34 7.87 1d1hA8 PHE 23 HA -0.23 -0.01 0.32 -0.75 4.62 3.95 1d1hA8 PHE 23 HB2 -0.18 -0.02 0.16 -0.04 3.15 3.07 1d1hA8 PHE 23 HB3 -0.11 0.07 0.09 -0.04 3.06 3.07 1d1hA8 PHE 23 HD2 -0.20 0.02 0.01 -0.04 7.28 7.07 1d1hA8 PHE 23 HE2 0.09 0.00 0.00 -0.04 7.38 7.44 1d1hA8 PHE 23 HZ 0.04 -0.01 0.01 -0.04 7.32 7.32 1d1hA8 ARG 24 H -0.18 0.05 0.15 -0.55 8.46 7.93 1d1hA8 ARG 24 HA -0.07 0.10 0.28 -0.75 4.34 3.90 1d1hA8 ARG 24 HB2 0.03 -0.09 -0.22 -0.04 1.90 1.58 1d1hA8 ARG 24 HB3 0.00 0.03 0.23 -0.04 1.80 2.01 1d1hA8 ARG 24 HG2 -0.01 -0.05 0.09 -0.04 1.67 1.66 1d1hA8 ARG 24 HG3 -0.05 0.28 0.20 -0.04 1.67 2.06 1d1hA8 ARG 24 HD2 -0.09 -0.01 0.09 -0.04 3.22 3.17 1d1hA8 ARG 24 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.12 1d1hA8 ASP 25 H -0.10 0.43 -0.84 -0.55 8.40 7.35 1d1hA8 ASP 25 HA -0.04 0.09 0.37 -0.75 4.63 4.30 1d1hA8 ASP 25 HB2 -0.20 -0.04 0.04 -0.04 2.71 2.47 1d1hA8 ASP 25 HB3 -0.22 -0.07 0.01 -0.04 2.70 2.39 1d1hA8 LYS 26 H -0.16 0.09 -0.00 -0.55 8.42 7.80 1d1hA8 LYS 26 HA 0.02 0.12 0.36 -0.75 4.32 4.07 1d1hA8 LYS 26 HB2 0.07 0.30 0.03 -0.04 1.87 2.23 1d1hA8 LYS 26 HB3 0.17 -0.14 -0.11 -0.04 1.79 1.67 1d1hA8 LYS 26 HG2 0.29 -0.05 -0.24 -0.04 1.46 1.42 1d1hA8 LYS 26 HG3 0.11 -0.02 -0.01 -0.04 1.46 1.50 1d1hA8 LYS 26 HD2 0.10 -0.03 -0.03 -0.04 1.69 1.69 1d1hA8 LYS 26 HD3 0.08 0.07 0.02 -0.04 1.68 1.80 1d1hA8 LYS 26 HE2 0.15 0.04 -0.06 -0.04 2.99 3.08 1d1hA8 LYS 26 HE3 0.27 -0.04 -0.07 -0.04 2.99 3.10 1d1hA8 TYR 27 H -0.32 0.07 0.07 -0.55 8.29 7.56 1d1hA8 TYR 27 HA 0.01 0.33 0.62 -0.75 4.56 4.77 1d1hA8 TYR 27 HB2 0.03 -0.24 -0.07 -0.04 3.06 2.74 1d1hA8 TYR 27 HB3 0.14 0.09 -0.30 -0.04 2.98 2.87 1d1hA8 TYR 27 HD2 -0.11 0.06 -0.15 -0.04 7.15 6.92 1d1hA8 TYR 27 HE2 -0.19 0.02 -0.08 -0.04 6.85 6.55 1d1hA8 CYS 28 H 0.16 0.05 0.12 -0.55 8.50 8.29 1d1hA8 CYS 28 HA -0.12 0.15 0.74 -0.75 4.58 4.60 1d1hA8 CYS 28 HB2 -0.09 0.11 0.09 -0.04 2.97 3.04 1d1hA8 CYS 28 HB3 -0.07 -0.10 -0.17 -0.04 2.97 2.59 1d1hA8 ALA 29 H -0.13 0.56 0.12 -0.55 8.40 8.40 1d1hA8 ALA 29 HA -0.26 0.06 0.98 -0.75 4.34 4.36 1d1hA8 ALA 29 HB3 -0.09 0.03 0.05 -0.04 1.41 1.35 1d1hA8 TRP 30 H -0.32 0.04 0.14 -0.55 7.97 7.28 1d1hA8 TRP 30 HA 0.03 0.11 0.33 -0.75 4.62 4.33 1d1hA8 TRP 30 HB2 0.01 -0.01 0.09 -0.04 3.23 3.28 1d1hA8 TRP 30 HB3 0.03 0.02 0.07 -0.04 3.23 3.31 1d1hA8 TRP 30 HD1 -0.01 0.03 0.04 -0.04 7.22 7.24 1d1hA8 TRP 30 HE1 -0.03 0.02 0.02 -0.04 10.20 10.16 1d1hA8 TRP 30 HE3 0.06 0.33 -0.50 -0.04 7.59 7.44 1d1hA8 TRP 30 HZ2 -0.20 0.03 0.01 -0.04 7.44 7.24 1d1hA8 TRP 30 HZ3 -0.07 -0.16 -0.18 -0.04 7.13 6.67 1d1hA8 TRP 30 HH2 -0.85 -0.01 -0.01 -0.04 7.19 6.27 1d1hA8 ASP 31 H 0.38 0.47 0.29 -0.55 8.40 8.99 1d1hA8 ASP 31 HA 0.13 -0.13 0.38 -0.75 4.63 4.25 1d1hA8 ASP 31 HB2 0.13 -0.10 0.04 -0.04 2.71 2.74 1d1hA8 ASP 31 HB3 0.12 0.16 0.46 -0.04 2.70 3.40 1d1hA8 PHE 32 H 0.20 -0.05 0.09 -0.55 8.34 8.03 1d1hA8 PHE 32 HA 0.07 0.24 0.20 -0.75 4.62 4.38 1d1hA8 PHE 32 HB2 -0.01 -0.05 0.05 -0.04 3.15 3.11 1d1hA8 PHE 32 HB3 -0.02 -0.08 0.05 -0.04 3.06 2.97 1d1hA8 PHE 32 HD2 0.04 0.19 0.05 -0.04 7.28 7.51 1d1hA8 PHE 32 HE2 0.03 0.02 0.03 -0.04 7.38 7.42 1d1hA8 PHE 32 HZ 0.03 -0.03 0.01 -0.04 7.32 7.29 1d1hA8 THR 33 H -0.41 0.16 0.17 -0.55 8.28 7.65 1d1hA8 THR 33 HA -0.34 -0.06 0.33 -0.75 4.39 3.57 1d1hA8 THR 33 HB -0.25 -0.17 0.12 -0.04 4.32 3.98 1d1hA8 THR 33 HG23 -0.96 -0.01 -0.25 -0.04 1.22 -0.04 1d1hA8 PHE 34 H -0.05 0.02 0.02 -0.55 8.34 7.78 1d1hA8 PHE 34 HA -0.05 0.19 0.43 -0.75 4.62 4.44 1d1hA8 PHE 34 HB2 -0.06 0.25 0.03 -0.04 3.15 3.32 1d1hA8 PHE 34 HB3 -0.10 -0.19 -0.10 -0.04 3.06 2.63 1d1hA8 PHE 34 HD2 -0.03 -0.04 0.01 -0.04 7.28 7.17 1d1hA8 PHE 34 HE2 0.11 -0.02 -0.02 -0.04 7.38 7.41 1d1hA8 PHE 34 HZ 0.26 -0.00 -0.02 -0.04 7.32 7.52 1d1hA8 SER 35 H 0.16 0.06 0.06 -0.55 8.46 8.20 1d1hA8 SER 35 HA -0.08 0.03 0.22 -0.75 4.49 3.90 1d1hA8 SER 35 HB2 -0.27 0.15 0.29 -0.04 3.95 4.08 1d1hA8 SER 35 HB3 -0.13 -0.02 0.07 -0.04 3.93 3.81