============================================================================= 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 -6.264 6.414 3.572 -99.200 -91.000 PHE 6 1.000 -4.165 -4.559 8.217 -99.200 -91.000 HIS 18 0.900 0.348 10.508 0.956 -99.200 -91.000 PHE 23 1.000 2.574 -10.744 -5.223 -99.200 -91.000 TYR 27 0.840 -0.810 -5.166 5.517 -99.200 -91.000 TRP 30 1.040 1.647 5.019 6.106 -99.200 -91.000 TRP6 30 1.020 -0.116 5.855 4.778 -99.200 -91.000 PHE 32 1.000 6.134 8.711 -3.780 -99.200 -91.000 PHE 34 1.000 13.147 8.566 -3.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1hA14 GLU 1 HA -0.01 -0.04 0.09 -0.75 4.29 3.58 1d1hA14 GLU 1 HB2 -0.01 -0.01 0.13 -0.04 2.09 2.15 1d1hA14 GLU 1 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 1d1hA14 GLU 1 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 1d1hA14 GLU 1 HG3 -0.00 0.04 -0.12 -0.04 2.34 2.22 1d1hA14 CYS 2 H -0.01 0.19 -0.11 -0.55 8.50 8.02 1d1hA14 CYS 2 HA -0.01 -0.02 -0.08 -0.75 4.58 3.72 1d1hA14 CYS 2 HB2 -0.04 -0.02 -0.13 -0.04 2.97 2.75 1d1hA14 CYS 2 HB3 -0.04 0.08 -0.57 -0.04 2.97 2.39 1d1hA14 ARG 3 H 0.01 0.22 0.07 -0.55 8.46 8.21 1d1hA14 ARG 3 HA 0.04 0.11 0.66 -0.75 4.34 4.40 1d1hA14 ARG 3 HB2 0.01 0.26 0.21 -0.04 1.90 2.34 1d1hA14 ARG 3 HB3 0.03 -0.04 -0.06 -0.04 1.80 1.68 1d1hA14 ARG 3 HG2 0.00 0.32 -0.01 -0.04 1.67 1.95 1d1hA14 ARG 3 HG3 0.02 -0.32 -0.28 -0.04 1.67 1.05 1d1hA14 ARG 3 HD2 0.03 -0.08 -0.03 -0.04 3.22 3.10 1d1hA14 ARG 3 HD3 0.02 -0.03 -0.41 -0.04 3.22 2.75 1d1hA14 TYR 4 H 0.12 0.31 0.13 -0.55 8.29 8.30 1d1hA14 TYR 4 HA 0.01 -0.04 0.23 -0.75 4.56 4.00 1d1hA14 TYR 4 HB2 0.02 0.11 0.13 -0.04 3.06 3.28 1d1hA14 TYR 4 HB3 -0.01 0.10 0.06 -0.04 2.98 3.09 1d1hA14 TYR 4 HD2 0.07 0.02 0.04 -0.04 7.15 7.24 1d1hA14 TYR 4 HE2 0.25 -0.01 0.02 -0.04 6.85 7.07 1d1hA14 LEU 5 H -0.20 0.09 0.08 -0.55 8.37 7.80 1d1hA14 LEU 5 HA -0.37 0.10 0.43 -0.75 4.35 3.76 1d1hA14 LEU 5 HB2 -0.64 -0.05 0.14 -0.04 1.64 1.04 1d1hA14 LEU 5 HB3 -0.31 0.04 0.10 -0.04 1.64 1.43 1d1hA14 LEU 5 HG -0.54 0.09 0.11 -0.04 1.64 1.26 1d1hA14 LEU 5 HD13 -1.70 -0.04 0.03 -0.04 0.93 -0.82 1d1hA14 LEU 5 HD23 -0.20 0.01 -0.03 -0.04 0.89 0.63 1d1hA14 PHE 6 H -0.13 0.62 0.38 -0.55 8.34 8.66 1d1hA14 PHE 6 HA -0.43 -0.02 0.34 -0.75 4.62 3.76 1d1hA14 PHE 6 HB2 -0.32 -0.05 -0.42 -0.04 3.15 2.32 1d1hA14 PHE 6 HB3 -0.19 0.06 0.29 -0.04 3.06 3.17 1d1hA14 PHE 6 HD2 -0.39 -0.01 0.05 -0.04 7.28 6.89 1d1hA14 PHE 6 HE2 -0.24 -0.00 0.01 -0.04 7.38 7.10 1d1hA14 PHE 6 HZ -0.11 0.00 0.01 -0.04 7.32 7.18 1d1hA14 GLY 7 H 0.02 0.28 -0.07 -0.55 8.43 8.11 1d1hA14 GLY 7 HA2 0.06 0.14 0.68 -0.51 4.01 4.38 1d1hA14 GLY 7 HA3 0.05 0.01 0.09 -0.51 4.01 3.64 1d1hA14 GLY 8 H 0.03 0.12 0.12 -0.55 8.43 8.15 1d1hA14 GLY 8 HA2 -0.03 0.11 0.39 -0.51 4.01 3.97 1d1hA14 GLY 8 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.81 1d1hA14 CYS 9 H -0.08 0.64 0.37 -0.55 8.50 8.88 1d1hA14 CYS 9 HA -0.04 0.13 0.91 -0.75 4.58 4.82 1d1hA14 CYS 9 HB2 -0.04 0.03 -0.05 -0.04 2.97 2.86 1d1hA14 CYS 9 HB3 -0.02 0.11 -0.27 -0.04 2.97 2.74 1d1hA14 LYS 10 H -0.05 0.18 0.15 -0.55 8.42 8.15 1d1hA14 LYS 10 HA -0.15 0.16 0.61 -0.75 4.32 4.19 1d1hA14 LYS 10 HB2 -0.03 0.01 0.12 -0.04 1.87 1.93 1d1hA14 LYS 10 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.71 1d1hA14 LYS 10 HG2 -0.06 0.03 0.05 -0.04 1.46 1.44 1d1hA14 LYS 10 HG3 -0.03 0.02 -0.01 -0.04 1.46 1.40 1d1hA14 LYS 10 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1d1hA14 LYS 10 HD3 0.01 -0.01 0.03 -0.04 1.68 1.68 1d1hA14 LYS 10 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1d1hA14 LYS 10 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1d1hA14 THR 11 H -0.05 0.11 -0.08 -0.55 8.28 7.71 1d1hA14 THR 11 HA -0.01 0.21 0.48 -0.75 4.39 4.32 1d1hA14 THR 11 HB 0.07 0.14 0.10 -0.04 4.32 4.59 1d1hA14 THR 11 HG23 0.02 0.04 -0.26 -0.04 1.22 0.98 1d1hA14 THR 12 H 0.05 0.22 0.14 -0.55 8.28 8.14 1d1hA14 THR 12 HA 0.03 -0.08 0.60 -0.75 4.39 4.18 1d1hA14 THR 12 HB 0.06 -0.03 0.16 -0.04 4.32 4.47 1d1hA14 THR 12 HG23 0.08 0.04 0.04 -0.04 1.22 1.34 1d1hA14 SER 13 H 0.03 0.03 -0.09 -0.55 8.46 7.89 1d1hA14 SER 13 HA 0.03 0.28 0.59 -0.75 4.49 4.63 1d1hA14 SER 13 HB2 0.03 -0.02 0.10 -0.04 3.95 4.02 1d1hA14 SER 13 HB3 0.02 -0.02 0.01 -0.04 3.93 3.90 1d1hA14 ASP 14 H 0.01 0.15 -0.93 -0.55 8.40 7.08 1d1hA14 ASP 14 HA 0.00 0.21 0.74 -0.75 4.63 4.83 1d1hA14 ASP 14 HB2 -0.02 0.01 0.11 -0.04 2.71 2.77 1d1hA14 ASP 14 HB3 -0.01 0.07 0.27 -0.04 2.70 2.99 1d1hA14 CYS 15 H 0.02 0.27 -0.37 -0.55 8.50 7.87 1d1hA14 CYS 15 HA 0.02 -0.12 0.97 -0.75 4.58 4.70 1d1hA14 CYS 15 HB2 0.05 0.18 -0.21 -0.04 2.97 2.95 1d1hA14 CYS 15 HB3 0.05 0.05 -0.03 -0.04 2.97 3.00 1d1hA14 CYS 16 H 0.05 0.25 -0.22 -0.55 8.50 8.04 1d1hA14 CYS 16 HA -0.01 0.10 0.22 -0.75 4.58 4.13 1d1hA14 CYS 16 HB2 0.15 -0.05 -0.07 -0.04 2.97 2.96 1d1hA14 CYS 16 HB3 -0.02 -0.08 0.11 -0.04 2.97 2.93 1d1hA14 LYS 17 H 0.08 0.02 0.07 -0.55 8.42 8.03 1d1hA14 LYS 17 HA -0.09 0.29 0.75 -0.75 4.32 4.52 1d1hA14 LYS 17 HB2 -0.04 -0.06 0.17 -0.04 1.87 1.89 1d1hA14 LYS 17 HB3 -0.42 0.03 0.04 -0.04 1.79 1.40 1d1hA14 LYS 17 HG2 -0.11 0.04 -0.03 -0.04 1.46 1.33 1d1hA14 LYS 17 HG3 -0.14 -0.01 0.01 -0.04 1.46 1.27 1d1hA14 LYS 17 HD2 -0.44 -0.00 -0.06 -0.04 1.69 1.15 1d1hA14 LYS 17 HD3 -0.23 0.07 0.03 -0.04 1.68 1.51 1d1hA14 LYS 17 HE2 -0.14 0.01 -0.00 -0.04 2.99 2.82 1d1hA14 LYS 17 HE3 -0.15 -0.03 -0.01 -0.04 2.99 2.76 1d1hA14 HIS 18 H 0.22 0.04 0.09 -0.55 8.41 8.22 1d1hA14 HIS 18 HA 0.08 0.18 0.35 -0.75 4.63 4.49 1d1hA14 HIS 18 HB2 0.34 -0.06 0.01 -0.04 3.26 3.52 1d1hA14 HIS 18 HB3 -0.11 0.00 0.10 -0.04 3.20 3.15 1d1hA14 HIS 18 HD2 -0.10 0.08 0.05 -0.04 6.97 6.95 1d1hA14 HIS 18 HE1 -0.03 0.01 0.02 -0.04 7.75 7.71 1d1hA14 LEU 19 H 0.35 -0.10 -0.94 -0.55 8.37 7.14 1d1hA14 LEU 19 HA 0.38 0.06 0.32 -0.75 4.35 4.37 1d1hA14 LEU 19 HB2 0.16 -0.08 -0.29 -0.04 1.64 1.38 1d1hA14 LEU 19 HB3 0.06 0.01 -0.30 -0.04 1.64 1.37 1d1hA14 LEU 19 HG -0.29 -0.04 -0.39 -0.04 1.64 0.87 1d1hA14 LEU 19 HD13 0.21 0.04 -0.21 -0.04 0.93 0.93 1d1hA14 LEU 19 HD23 -0.42 0.04 -0.56 -0.04 0.89 -0.09 1d1hA14 GLY 20 H 0.12 0.35 -0.04 -0.55 8.43 8.31 1d1hA14 GLY 20 HA2 0.10 0.15 0.75 -0.51 4.01 4.51 1d1hA14 GLY 20 HA3 0.13 0.08 0.28 -0.51 4.01 3.99 1d1hA14 CYS 21 H 0.04 0.15 0.19 -0.55 8.50 8.33 1d1hA14 CYS 21 HA -0.05 0.17 0.52 -0.75 4.58 4.47 1d1hA14 CYS 21 HB2 -0.02 0.12 -0.01 -0.04 2.97 3.02 1d1hA14 CYS 21 HB3 -0.02 -0.28 -0.87 -0.04 2.97 1.75 1d1hA14 LYS 22 H -0.14 0.32 0.12 -0.55 8.42 8.17 1d1hA14 LYS 22 HA 0.01 0.13 0.76 -0.75 4.32 4.47 1d1hA14 LYS 22 HB2 -0.04 -0.01 -0.10 -0.04 1.87 1.68 1d1hA14 LYS 22 HB3 -0.01 0.15 -0.09 -0.04 1.79 1.79 1d1hA14 LYS 22 HG2 -0.18 0.03 0.15 -0.04 1.46 1.41 1d1hA14 LYS 22 HG3 -0.19 -0.12 0.01 -0.04 1.46 1.12 1d1hA14 LYS 22 HD2 -0.01 0.19 -0.11 -0.04 1.69 1.72 1d1hA14 LYS 22 HD3 -0.05 -0.04 -0.04 -0.04 1.68 1.51 1d1hA14 LYS 22 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1d1hA14 LYS 22 HE3 0.02 0.05 -0.04 -0.04 2.99 2.98 1d1hA14 PHE 23 H 0.16 0.20 0.05 -0.55 8.34 8.20 1d1hA14 PHE 23 HA -0.07 0.07 0.44 -0.75 4.62 4.31 1d1hA14 PHE 23 HB2 -0.03 -0.02 0.19 -0.04 3.15 3.25 1d1hA14 PHE 23 HB3 -0.04 0.04 0.20 -0.04 3.06 3.23 1d1hA14 PHE 23 HD2 -0.03 -0.03 -0.01 -0.04 7.28 7.18 1d1hA14 PHE 23 HE2 -0.02 0.01 0.03 -0.04 7.38 7.36 1d1hA14 PHE 23 HZ -0.02 0.01 0.04 -0.04 7.32 7.31 1d1hA14 ARG 24 H -0.15 0.19 0.39 -0.55 8.46 8.34 1d1hA14 ARG 24 HA -0.01 0.07 0.38 -0.75 4.34 4.02 1d1hA14 ARG 24 HB2 0.00 0.22 -0.30 -0.04 1.90 1.78 1d1hA14 ARG 24 HB3 -0.07 -0.04 -0.14 -0.04 1.80 1.50 1d1hA14 ARG 24 HG2 -0.01 -0.01 0.12 -0.04 1.67 1.73 1d1hA14 ARG 24 HG3 -0.00 0.01 0.04 -0.04 1.67 1.67 1d1hA14 ARG 24 HD2 -0.02 -0.01 -0.06 -0.04 3.22 3.09 1d1hA14 ARG 24 HD3 -0.06 -0.00 -0.23 -0.04 3.22 2.90 1d1hA14 ASP 25 H -0.27 0.28 0.22 -0.55 8.40 8.09 1d1hA14 ASP 25 HA -0.29 0.22 0.82 -0.75 4.63 4.63 1d1hA14 ASP 25 HB2 -0.83 0.06 0.13 -0.04 2.71 2.02 1d1hA14 ASP 25 HB3 -2.02 -0.03 0.04 -0.04 2.70 0.64 1d1hA14 LYS 26 H -0.36 0.14 0.20 -0.55 8.42 7.84 1d1hA14 LYS 26 HA -0.28 0.04 0.38 -0.75 4.32 3.71 1d1hA14 LYS 26 HB2 -0.17 0.02 -0.42 -0.04 1.87 1.27 1d1hA14 LYS 26 HB3 -0.14 0.07 0.25 -0.04 1.79 1.92 1d1hA14 LYS 26 HG2 -0.10 -0.05 0.02 -0.04 1.46 1.29 1d1hA14 LYS 26 HG3 -0.18 0.00 0.08 -0.04 1.46 1.32 1d1hA14 LYS 26 HD2 -0.09 -0.02 -0.06 -0.04 1.69 1.48 1d1hA14 LYS 26 HD3 -0.07 0.04 -0.03 -0.04 1.68 1.58 1d1hA14 LYS 26 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.87 1d1hA14 LYS 26 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 1d1hA14 TYR 27 H -0.78 0.02 -0.74 -0.55 8.29 6.24 1d1hA14 TYR 27 HA -0.18 0.33 0.61 -0.75 4.56 4.56 1d1hA14 TYR 27 HB2 -0.35 -0.28 -0.07 -0.04 3.06 2.32 1d1hA14 TYR 27 HB3 -0.47 0.09 -0.23 -0.04 2.98 2.33 1d1hA14 TYR 27 HD2 -0.50 0.10 -0.31 -0.04 7.15 6.40 1d1hA14 TYR 27 HE2 -0.24 0.01 -0.08 -0.04 6.85 6.50 1d1hA14 CYS 28 H 0.10 0.04 0.18 -0.55 8.50 8.27 1d1hA14 CYS 28 HA -0.00 0.17 0.74 -0.75 4.58 4.74 1d1hA14 CYS 28 HB2 -0.01 0.19 0.14 -0.04 2.97 3.25 1d1hA14 CYS 28 HB3 0.01 -0.12 -0.13 -0.04 2.97 2.69 1d1hA14 ALA 29 H 0.02 0.56 0.12 -0.55 8.40 8.55 1d1hA14 ALA 29 HA -0.23 0.04 0.87 -0.75 4.34 4.26 1d1hA14 ALA 29 HB3 0.08 0.04 -0.02 -0.04 1.41 1.47 1d1hA14 TRP 30 H -0.42 0.06 0.12 -0.55 7.97 7.18 1d1hA14 TRP 30 HA 0.14 0.22 0.38 -0.75 4.62 4.60 1d1hA14 TRP 30 HB2 0.08 -0.02 0.05 -0.04 3.23 3.30 1d1hA14 TRP 30 HB3 0.10 0.03 0.06 -0.04 3.23 3.38 1d1hA14 TRP 30 HD1 0.04 0.01 0.03 -0.04 7.22 7.26 1d1hA14 TRP 30 HE1 -0.01 0.02 0.01 -0.04 10.20 10.18 1d1hA14 TRP 30 HE3 0.18 0.37 -0.57 -0.04 7.59 7.53 1d1hA14 TRP 30 HZ2 -0.10 0.03 0.00 -0.04 7.44 7.33 1d1hA14 TRP 30 HZ3 0.27 -0.14 -0.22 -0.04 7.13 7.00 1d1hA14 TRP 30 HH2 0.12 -0.01 -0.03 -0.04 7.19 7.23 1d1hA14 ASP 31 H 0.46 0.47 0.12 -0.55 8.40 8.91 1d1hA14 ASP 31 HA 0.20 -0.08 0.36 -0.75 4.63 4.36 1d1hA14 ASP 31 HB2 0.19 0.18 -0.36 -0.04 2.71 2.69 1d1hA14 ASP 31 HB3 0.19 -0.04 0.12 -0.04 2.70 2.92 1d1hA14 PHE 32 H 0.23 0.08 -0.04 -0.55 8.34 8.05 1d1hA14 PHE 32 HA 0.15 -0.01 0.37 -0.75 4.62 4.38 1d1hA14 PHE 32 HB2 0.13 0.34 -0.23 -0.04 3.15 3.35 1d1hA14 PHE 32 HB3 0.10 -0.08 0.11 -0.04 3.06 3.16 1d1hA14 PHE 32 HD2 0.08 0.10 -0.03 -0.04 7.28 7.39 1d1hA14 PHE 32 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.35 1d1hA14 PHE 32 HZ -0.02 -0.04 -0.01 -0.04 7.32 7.21 1d1hA14 THR 33 H -0.04 0.08 0.01 -0.55 8.28 7.78 1d1hA14 THR 33 HA 0.12 0.27 0.95 -0.75 4.39 4.97 1d1hA14 THR 33 HB -0.03 0.05 0.07 -0.04 4.32 4.37 1d1hA14 THR 33 HG23 0.02 0.01 -0.15 -0.04 1.22 1.06 1d1hA14 PHE 34 H -0.19 0.05 0.08 -0.55 8.34 7.72 1d1hA14 PHE 34 HA -0.04 -0.05 0.41 -0.75 4.62 4.18 1d1hA14 PHE 34 HB2 -0.12 0.27 -0.20 -0.04 3.15 3.06 1d1hA14 PHE 34 HB3 -0.05 -0.00 0.03 -0.04 3.06 3.00 1d1hA14 PHE 34 HD2 -0.22 -0.02 -0.09 -0.04 7.28 6.91 1d1hA14 PHE 34 HE2 -0.13 0.02 -0.02 -0.04 7.38 7.21 1d1hA14 PHE 34 HZ -0.08 0.02 -0.01 -0.04 7.32 7.21 1d1hA14 SER 35 H 0.08 0.14 0.04 -0.55 8.46 8.16 1d1hA14 SER 35 HA 0.08 0.29 0.63 -0.75 4.49 4.74 1d1hA14 SER 35 HB2 0.02 -0.01 0.02 -0.04 3.95 3.95 1d1hA14 SER 35 HB3 0.03 0.05 0.02 -0.04 3.93 4.00