============================================================================= 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 -5.551 5.552 4.799 -99.200 -91.000 PHE 6 1.000 -3.598 -1.180 8.912 -99.200 -91.000 HIS 18 0.900 1.080 10.412 1.748 -99.200 -91.000 PHE 23 1.000 5.940 -9.225 -4.282 -99.200 -91.000 TYR 27 0.840 0.159 -5.787 5.062 -99.200 -91.000 TRP 30 1.040 1.706 4.730 6.233 -99.200 -91.000 TRP6 30 1.020 -0.133 5.710 5.130 -99.200 -91.000 PHE 32 1.000 10.916 1.694 5.668 -99.200 -91.000 PHE 34 1.000 13.675 -1.530 -0.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1hA20 GLU 1 HA 0.01 -0.05 0.11 -0.75 4.29 3.61 1d1hA20 GLU 1 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 1d1hA20 GLU 1 HB3 0.01 -0.01 0.12 -0.04 1.99 2.07 1d1hA20 GLU 1 HG2 0.01 0.05 -0.03 -0.04 2.34 2.33 1d1hA20 GLU 1 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.27 1d1hA20 CYS 2 H 0.02 0.13 -0.15 -0.55 8.50 7.95 1d1hA20 CYS 2 HA 0.03 0.04 -0.12 -0.75 4.58 3.77 1d1hA20 CYS 2 HB2 0.04 0.03 0.05 -0.04 2.97 3.05 1d1hA20 CYS 2 HB3 0.03 0.14 -0.59 -0.04 2.97 2.51 1d1hA20 ARG 3 H 0.02 0.41 0.11 -0.55 8.46 8.44 1d1hA20 ARG 3 HA 0.04 0.08 0.68 -0.75 4.34 4.40 1d1hA20 ARG 3 HB2 -0.00 0.26 0.16 -0.04 1.90 2.27 1d1hA20 ARG 3 HB3 -0.01 -0.02 -0.06 -0.04 1.80 1.68 1d1hA20 ARG 3 HG2 0.01 0.15 -0.03 -0.04 1.67 1.76 1d1hA20 ARG 3 HG3 0.02 -0.14 -0.35 -0.04 1.67 1.15 1d1hA20 ARG 3 HD2 0.04 -0.03 0.04 -0.04 3.22 3.22 1d1hA20 ARG 3 HD3 0.03 -0.09 -0.18 -0.04 3.22 2.94 1d1hA20 TYR 4 H 0.14 0.29 0.21 -0.55 8.29 8.38 1d1hA20 TYR 4 HA -0.06 -0.06 0.28 -0.75 4.56 3.96 1d1hA20 TYR 4 HB2 0.01 0.06 0.12 -0.04 3.06 3.20 1d1hA20 TYR 4 HB3 -0.01 0.09 0.05 -0.04 2.98 3.07 1d1hA20 TYR 4 HD2 0.05 0.07 -0.00 -0.04 7.15 7.23 1d1hA20 TYR 4 HE2 0.23 0.02 0.02 -0.04 6.85 7.08 1d1hA20 LEU 5 H -1.91 0.03 0.09 -0.55 8.37 6.04 1d1hA20 LEU 5 HA -1.04 0.14 0.41 -0.75 4.35 3.12 1d1hA20 LEU 5 HB2 -1.38 -0.06 0.16 -0.04 1.64 0.32 1d1hA20 LEU 5 HB3 -0.54 0.05 0.01 -0.04 1.64 1.12 1d1hA20 LEU 5 HG -1.92 -0.06 0.08 -0.04 1.64 -0.31 1d1hA20 LEU 5 HD13 -0.38 0.01 0.01 -0.04 0.93 0.53 1d1hA20 LEU 5 HD23 -1.52 0.01 0.16 -0.04 0.89 -0.50 1d1hA20 PHE 6 H -0.70 0.43 0.31 -0.55 8.34 7.82 1d1hA20 PHE 6 HA -0.17 -0.05 0.33 -0.75 4.62 3.98 1d1hA20 PHE 6 HB2 -0.07 0.28 0.23 -0.04 3.15 3.55 1d1hA20 PHE 6 HB3 -0.08 -0.04 0.19 -0.04 3.06 3.10 1d1hA20 PHE 6 HD2 -0.20 0.07 -0.11 -0.04 7.28 7.01 1d1hA20 PHE 6 HE2 -0.17 -0.00 -0.03 -0.04 7.38 7.14 1d1hA20 PHE 6 HZ -0.12 -0.00 -0.01 -0.04 7.32 7.14 1d1hA20 GLY 7 H -0.09 0.21 -0.12 -0.55 8.43 7.89 1d1hA20 GLY 7 HA2 0.06 0.08 0.67 -0.51 4.01 4.30 1d1hA20 GLY 7 HA3 0.02 -0.01 0.14 -0.51 4.01 3.64 1d1hA20 GLY 8 H 0.04 0.13 0.15 -0.55 8.43 8.21 1d1hA20 GLY 8 HA2 0.03 0.18 0.44 -0.51 4.01 4.15 1d1hA20 GLY 8 HA3 0.02 -0.03 0.36 -0.51 4.01 3.85 1d1hA20 CYS 9 H -0.02 0.74 0.37 -0.55 8.50 9.05 1d1hA20 CYS 9 HA -0.02 0.11 0.93 -0.75 4.58 4.85 1d1hA20 CYS 9 HB2 -0.05 0.03 -0.06 -0.04 2.97 2.84 1d1hA20 CYS 9 HB3 -0.03 0.07 -0.31 -0.04 2.97 2.66 1d1hA20 LYS 10 H -0.03 0.15 0.15 -0.55 8.42 8.13 1d1hA20 LYS 10 HA -0.05 0.16 0.64 -0.75 4.32 4.32 1d1hA20 LYS 10 HB2 -0.02 0.02 0.08 -0.04 1.87 1.91 1d1hA20 LYS 10 HB3 -0.02 -0.02 0.01 -0.04 1.79 1.72 1d1hA20 LYS 10 HG2 -0.01 -0.02 0.00 -0.04 1.46 1.39 1d1hA20 LYS 10 HG3 -0.02 0.02 0.11 -0.04 1.46 1.54 1d1hA20 LYS 10 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 1d1hA20 LYS 10 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.63 1d1hA20 LYS 10 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.94 1d1hA20 LYS 10 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 1d1hA20 THR 11 H -0.06 0.08 -0.03 -0.55 8.28 7.72 1d1hA20 THR 11 HA -0.14 0.25 0.56 -0.75 4.39 4.31 1d1hA20 THR 11 HB -0.06 0.13 0.09 -0.04 4.32 4.44 1d1hA20 THR 11 HG23 -0.03 0.02 -0.29 -0.04 1.22 0.88 1d1hA20 THR 12 H -0.10 0.22 0.15 -0.55 8.28 8.01 1d1hA20 THR 12 HA -0.08 -0.08 0.61 -0.75 4.39 4.09 1d1hA20 THR 12 HB -0.06 -0.02 0.16 -0.04 4.32 4.35 1d1hA20 THR 12 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.13 1d1hA20 SER 13 H -0.04 0.03 -0.15 -0.55 8.46 7.75 1d1hA20 SER 13 HA -0.01 0.27 0.60 -0.75 4.49 4.59 1d1hA20 SER 13 HB2 -0.02 -0.03 0.02 -0.04 3.95 3.88 1d1hA20 SER 13 HB3 -0.01 0.08 0.16 -0.04 3.93 4.12 1d1hA20 ASP 14 H -0.03 0.20 -0.94 -0.55 8.40 7.08 1d1hA20 ASP 14 HA -0.01 0.23 0.78 -0.75 4.63 4.87 1d1hA20 ASP 14 HB2 -0.04 0.12 0.09 -0.04 2.71 2.85 1d1hA20 ASP 14 HB3 -0.02 0.06 0.20 -0.04 2.70 2.90 1d1hA20 CYS 15 H -0.01 0.28 -0.17 -0.55 8.50 8.05 1d1hA20 CYS 15 HA -0.00 -0.13 0.93 -0.75 4.58 4.63 1d1hA20 CYS 15 HB2 -0.02 0.23 -0.24 -0.04 2.97 2.89 1d1hA20 CYS 15 HB3 -0.05 0.01 -0.11 -0.04 2.97 2.78 1d1hA20 CYS 16 H 0.02 0.17 -0.30 -0.55 8.50 7.84 1d1hA20 CYS 16 HA 0.05 0.18 0.26 -0.75 4.58 4.32 1d1hA20 CYS 16 HB2 0.13 -0.08 -0.04 -0.04 2.97 2.93 1d1hA20 CYS 16 HB3 0.12 -0.06 0.12 -0.04 2.97 3.11 1d1hA20 LYS 17 H 0.10 0.01 0.09 -0.55 8.42 8.07 1d1hA20 LYS 17 HA 0.09 0.31 0.74 -0.75 4.32 4.71 1d1hA20 LYS 17 HB2 0.04 -0.01 0.15 -0.04 1.87 2.00 1d1hA20 LYS 17 HB3 0.09 -0.08 0.13 -0.04 1.79 1.88 1d1hA20 LYS 17 HG2 0.11 0.01 -0.02 -0.04 1.46 1.51 1d1hA20 LYS 17 HG3 0.06 0.09 0.02 -0.04 1.46 1.59 1d1hA20 LYS 17 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 1d1hA20 LYS 17 HD3 0.01 -0.04 0.02 -0.04 1.68 1.62 1d1hA20 LYS 17 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 1d1hA20 LYS 17 HE3 0.05 0.02 -0.01 -0.04 2.99 3.01 1d1hA20 HIS 18 H 0.20 0.07 0.11 -0.55 8.41 8.24 1d1hA20 HIS 18 HA 0.13 0.13 0.36 -0.75 4.63 4.50 1d1hA20 HIS 18 HB2 0.39 -0.04 0.05 -0.04 3.26 3.63 1d1hA20 HIS 18 HB3 0.04 -0.03 0.10 -0.04 3.20 3.27 1d1hA20 HIS 18 HD2 0.04 0.02 -0.07 -0.04 6.97 6.91 1d1hA20 HIS 18 HE1 -0.10 0.02 0.01 -0.04 7.75 7.64 1d1hA20 LEU 19 H 0.24 -0.07 -1.05 -0.55 8.37 6.93 1d1hA20 LEU 19 HA 0.10 0.07 0.38 -0.75 4.35 4.15 1d1hA20 LEU 19 HB2 -0.03 -0.08 -0.29 -0.04 1.64 1.19 1d1hA20 LEU 19 HB3 -0.18 0.05 -0.41 -0.04 1.64 1.06 1d1hA20 LEU 19 HG -0.55 -0.03 -0.41 -0.04 1.64 0.61 1d1hA20 LEU 19 HD13 -0.25 -0.10 -0.08 -0.04 0.93 0.45 1d1hA20 LEU 19 HD23 -0.94 -0.01 -0.55 -0.04 0.89 -0.64 1d1hA20 GLY 20 H -0.01 0.83 -0.02 -0.55 8.43 8.69 1d1hA20 GLY 20 HA2 -0.01 0.20 0.86 -0.51 4.01 4.55 1d1hA20 GLY 20 HA3 0.01 0.04 0.20 -0.51 4.01 3.75 1d1hA20 CYS 21 H -0.06 0.14 0.17 -0.55 8.50 8.19 1d1hA20 CYS 21 HA -0.07 0.16 0.56 -0.75 4.58 4.47 1d1hA20 CYS 21 HB2 -0.08 0.11 -0.06 -0.04 2.97 2.89 1d1hA20 CYS 21 HB3 -0.16 -0.23 -0.61 -0.04 2.97 1.92 1d1hA20 LYS 22 H -0.09 0.24 0.23 -0.55 8.42 8.25 1d1hA20 LYS 22 HA -0.15 0.17 0.84 -0.75 4.32 4.42 1d1hA20 LYS 22 HB2 0.04 0.00 0.07 -0.04 1.87 1.94 1d1hA20 LYS 22 HB3 0.02 0.13 -0.03 -0.04 1.79 1.86 1d1hA20 LYS 22 HG2 0.10 0.00 0.02 -0.04 1.46 1.55 1d1hA20 LYS 22 HG3 0.02 -0.03 0.06 -0.04 1.46 1.47 1d1hA20 LYS 22 HD2 0.01 0.02 -0.23 -0.04 1.69 1.44 1d1hA20 LYS 22 HD3 0.07 0.01 -0.03 -0.04 1.68 1.70 1d1hA20 LYS 22 HE2 0.12 -0.03 -0.02 -0.04 2.99 3.02 1d1hA20 LYS 22 HE3 0.12 0.06 -0.03 -0.04 2.99 3.10 1d1hA20 PHE 23 H 0.07 0.14 0.12 -0.55 8.34 8.12 1d1hA20 PHE 23 HA -0.07 0.11 0.63 -0.75 4.62 4.54 1d1hA20 PHE 23 HB2 -0.02 0.03 0.10 -0.04 3.15 3.22 1d1hA20 PHE 23 HB3 -0.03 -0.00 0.04 -0.04 3.06 3.03 1d1hA20 PHE 23 HD2 -0.04 -0.02 0.04 -0.04 7.28 7.22 1d1hA20 PHE 23 HE2 -0.03 0.02 0.00 -0.04 7.38 7.32 1d1hA20 PHE 23 HZ -0.03 0.00 -0.00 -0.04 7.32 7.25 1d1hA20 ARG 24 H 0.16 0.12 0.14 -0.55 8.46 8.32 1d1hA20 ARG 24 HA 0.01 0.02 0.34 -0.75 4.34 3.95 1d1hA20 ARG 24 HB2 0.05 0.24 -0.00 -0.04 1.90 2.15 1d1hA20 ARG 24 HB3 0.02 0.01 0.20 -0.04 1.80 1.99 1d1hA20 ARG 24 HG2 0.05 -0.05 -0.00 -0.04 1.67 1.62 1d1hA20 ARG 24 HG3 0.05 0.02 -0.12 -0.04 1.67 1.57 1d1hA20 ARG 24 HD2 0.02 0.01 -0.00 -0.04 3.22 3.21 1d1hA20 ARG 24 HD3 0.02 0.02 0.03 -0.04 3.22 3.24 1d1hA20 ASP 25 H -0.13 0.05 -0.10 -0.55 8.40 7.68 1d1hA20 ASP 25 HA -0.27 0.08 0.36 -0.75 4.63 4.04 1d1hA20 ASP 25 HB2 -2.61 -0.18 -0.08 -0.04 2.71 -0.19 1d1hA20 ASP 25 HB3 -0.71 0.15 0.18 -0.04 2.70 2.27 1d1hA20 LYS 26 H -0.36 0.31 0.05 -0.55 8.42 7.86 1d1hA20 LYS 26 HA -0.15 0.15 0.38 -0.75 4.32 3.94 1d1hA20 LYS 26 HB2 -0.08 0.18 0.42 -0.04 1.87 2.35 1d1hA20 LYS 26 HB3 -0.06 -0.01 0.19 -0.04 1.79 1.88 1d1hA20 LYS 26 HG2 -0.09 -0.26 -0.41 -0.04 1.46 0.66 1d1hA20 LYS 26 HG3 -0.07 0.14 -0.26 -0.04 1.46 1.23 1d1hA20 LYS 26 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 1d1hA20 LYS 26 HD3 -0.03 0.04 0.02 -0.04 1.68 1.66 1d1hA20 LYS 26 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1d1hA20 LYS 26 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 1d1hA20 TYR 27 H -0.73 -0.04 -0.30 -0.55 8.29 6.67 1d1hA20 TYR 27 HA -0.04 0.28 0.59 -0.75 4.56 4.64 1d1hA20 TYR 27 HB2 -0.05 -0.18 -0.01 -0.04 3.06 2.77 1d1hA20 TYR 27 HB3 0.02 0.09 -0.19 -0.04 2.98 2.86 1d1hA20 TYR 27 HD2 -0.03 0.02 -0.41 -0.04 7.15 6.70 1d1hA20 TYR 27 HE2 -0.01 0.02 -0.07 -0.04 6.85 6.75 1d1hA20 CYS 28 H 0.04 0.03 0.05 -0.55 8.50 8.06 1d1hA20 CYS 28 HA -0.04 0.19 0.76 -0.75 4.58 4.74 1d1hA20 CYS 28 HB2 -0.21 -0.09 -0.01 -0.04 2.97 2.62 1d1hA20 CYS 28 HB3 -0.17 -0.10 -0.21 -0.04 2.97 2.46 1d1hA20 ALA 29 H -0.07 0.59 0.14 -0.55 8.40 8.51 1d1hA20 ALA 29 HA -0.60 0.06 0.99 -0.75 4.34 4.04 1d1hA20 ALA 29 HB3 -0.06 0.02 0.04 -0.04 1.41 1.36 1d1hA20 TRP 30 H -0.73 0.07 0.16 -0.55 7.97 6.92 1d1hA20 TRP 30 HA -0.04 0.26 0.42 -0.75 4.62 4.51 1d1hA20 TRP 30 HB2 -0.04 -0.04 0.06 -0.04 3.23 3.18 1d1hA20 TRP 30 HB3 -0.02 0.04 0.08 -0.04 3.23 3.29 1d1hA20 TRP 30 HD1 -0.11 0.02 0.05 -0.04 7.22 7.14 1d1hA20 TRP 30 HE1 -0.11 0.03 0.03 -0.04 10.20 10.10 1d1hA20 TRP 30 HE3 0.00 0.29 -0.44 -0.04 7.59 7.40 1d1hA20 TRP 30 HZ2 -0.11 0.04 0.02 -0.04 7.44 7.35 1d1hA20 TRP 30 HZ3 -0.03 -0.11 -0.13 -0.04 7.13 6.82 1d1hA20 TRP 30 HH2 -0.18 -0.00 0.01 -0.04 7.19 6.98 1d1hA20 ASP 31 H 0.31 0.54 0.25 -0.55 8.40 8.95 1d1hA20 ASP 31 HA 0.13 0.15 0.45 -0.75 4.63 4.60 1d1hA20 ASP 31 HB2 0.08 -0.09 0.11 -0.04 2.71 2.78 1d1hA20 ASP 31 HB3 0.07 -0.01 0.08 -0.04 2.70 2.79 1d1hA20 PHE 32 H 0.32 0.67 -0.56 -0.55 8.34 8.21 1d1hA20 PHE 32 HA 0.08 -0.13 0.27 -0.75 4.62 4.09 1d1hA20 PHE 32 HB2 0.12 -0.05 0.05 -0.04 3.15 3.22 1d1hA20 PHE 32 HB3 0.12 0.04 0.06 -0.04 3.06 3.24 1d1hA20 PHE 32 HD2 0.09 -0.11 0.04 -0.04 7.28 7.26 1d1hA20 PHE 32 HE2 0.04 -0.05 -0.01 -0.04 7.38 7.31 1d1hA20 PHE 32 HZ 0.01 -0.05 -0.02 -0.04 7.32 7.22 1d1hA20 THR 33 H 0.24 -0.01 0.16 -0.55 8.28 8.12 1d1hA20 THR 33 HA -0.04 0.08 0.41 -0.75 4.39 4.08 1d1hA20 THR 33 HB -0.06 -0.09 0.13 -0.04 4.32 4.27 1d1hA20 THR 33 HG23 0.07 0.02 0.10 -0.04 1.22 1.37 1d1hA20 PHE 34 H -0.00 0.07 0.14 -0.55 8.34 8.00 1d1hA20 PHE 34 HA -0.29 0.22 0.80 -0.75 4.62 4.60 1d1hA20 PHE 34 HB2 -0.13 0.12 -0.08 -0.04 3.15 3.03 1d1hA20 PHE 34 HB3 -0.08 -0.03 0.09 -0.04 3.06 3.00 1d1hA20 PHE 34 HD2 -0.10 0.07 0.04 -0.04 7.28 7.25 1d1hA20 PHE 34 HE2 -0.00 -0.02 0.02 -0.04 7.38 7.33 1d1hA20 PHE 34 HZ 0.01 -0.03 0.01 -0.04 7.32 7.27 1d1hA20 SER 35 H -0.10 0.04 -0.09 -0.55 8.46 7.76 1d1hA20 SER 35 HA -0.06 0.04 0.17 -0.75 4.49 3.88 1d1hA20 SER 35 HB2 -0.08 0.15 0.25 -0.04 3.95 4.22 1d1hA20 SER 35 HB3 -0.08 -0.02 0.04 -0.04 3.93 3.83