============================================================================= 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 -5.593 6.281 4.050 -99.200 -91.000 PHE 6 1.000 -3.596 -3.371 8.910 -99.200 -91.000 HIS 18 0.900 1.126 10.465 1.310 -99.200 -91.000 PHE 23 1.000 9.009 -7.918 -3.556 -99.200 -91.000 TYR 27 0.840 -0.844 -5.414 5.347 -99.200 -91.000 TRP 30 1.040 1.536 4.797 6.567 -99.200 -91.000 TRP6 30 1.020 -0.152 5.954 5.394 -99.200 -91.000 PHE 32 1.000 9.900 1.663 6.599 -99.200 -91.000 PHE 34 1.000 12.969 0.013 2.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1hA11 GLU 1 HA 0.02 -0.08 0.12 -0.75 4.29 3.60 1d1hA11 GLU 1 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 1d1hA11 GLU 1 HB3 0.02 0.02 -0.03 -0.04 1.99 1.96 1d1hA11 GLU 1 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 1d1hA11 GLU 1 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1d1hA11 CYS 2 H 0.03 0.13 -0.15 -0.55 8.50 7.96 1d1hA11 CYS 2 HA 0.05 0.04 -0.08 -0.75 4.58 3.84 1d1hA11 CYS 2 HB2 0.07 0.05 0.01 -0.04 2.97 3.06 1d1hA11 CYS 2 HB3 0.04 0.11 -0.56 -0.04 2.97 2.52 1d1hA11 ARG 3 H 0.05 0.32 0.05 -0.55 8.46 8.33 1d1hA11 ARG 3 HA 0.07 0.07 0.71 -0.75 4.34 4.43 1d1hA11 ARG 3 HB2 0.03 0.32 0.23 -0.04 1.90 2.44 1d1hA11 ARG 3 HB3 0.03 0.02 0.01 -0.04 1.80 1.82 1d1hA11 ARG 3 HG2 0.03 0.40 0.01 -0.04 1.67 2.07 1d1hA11 ARG 3 HG3 0.05 -0.34 -0.15 -0.04 1.67 1.18 1d1hA11 ARG 3 HD2 0.05 -0.04 0.04 -0.04 3.22 3.23 1d1hA11 ARG 3 HD3 0.04 -0.10 -0.17 -0.04 3.22 2.95 1d1hA11 TYR 4 H 0.17 0.28 0.19 -0.55 8.29 8.37 1d1hA11 TYR 4 HA -0.03 -0.05 0.24 -0.75 4.56 3.96 1d1hA11 TYR 4 HB2 0.01 0.09 0.15 -0.04 3.06 3.27 1d1hA11 TYR 4 HB3 -0.02 0.14 0.05 -0.04 2.98 3.11 1d1hA11 TYR 4 HD2 0.04 0.03 0.04 -0.04 7.15 7.21 1d1hA11 TYR 4 HE2 0.16 -0.00 0.03 -0.04 6.85 6.99 1d1hA11 LEU 5 H -0.91 0.07 0.10 -0.55 8.37 7.08 1d1hA11 LEU 5 HA -0.49 0.10 0.39 -0.75 4.35 3.60 1d1hA11 LEU 5 HB2 -1.19 -0.05 0.13 -0.04 1.64 0.50 1d1hA11 LEU 5 HB3 -0.30 0.04 0.07 -0.04 1.64 1.41 1d1hA11 LEU 5 HG -0.39 0.07 0.10 -0.04 1.64 1.39 1d1hA11 LEU 5 HD13 -1.88 -0.02 0.07 -0.04 0.93 -0.94 1d1hA11 LEU 5 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 1d1hA11 PHE 6 H -0.13 0.55 0.34 -0.55 8.34 8.56 1d1hA11 PHE 6 HA -0.11 -0.01 0.34 -0.75 4.62 4.09 1d1hA11 PHE 6 HB2 -0.15 0.13 -0.44 -0.04 3.15 2.64 1d1hA11 PHE 6 HB3 -0.13 0.00 0.21 -0.04 3.06 3.09 1d1hA11 PHE 6 HD2 -0.27 -0.02 -0.03 -0.04 7.28 6.92 1d1hA11 PHE 6 HE2 -0.28 -0.00 -0.01 -0.04 7.38 7.05 1d1hA11 PHE 6 HZ -0.23 0.00 -0.01 -0.04 7.32 7.04 1d1hA11 GLY 7 H 0.03 0.34 -0.25 -0.55 8.43 8.01 1d1hA11 GLY 7 HA2 0.08 0.09 0.62 -0.51 4.01 4.28 1d1hA11 GLY 7 HA3 0.06 0.01 0.12 -0.51 4.01 3.69 1d1hA11 GLY 8 H 0.06 0.11 0.17 -0.55 8.43 8.23 1d1hA11 GLY 8 HA2 0.07 0.32 0.59 -0.51 4.01 4.48 1d1hA11 GLY 8 HA3 0.05 -0.02 0.37 -0.51 4.01 3.90 1d1hA11 CYS 9 H 0.01 0.50 0.16 -0.55 8.50 8.62 1d1hA11 CYS 9 HA 0.01 0.13 0.83 -0.75 4.58 4.79 1d1hA11 CYS 9 HB2 -0.02 0.04 -0.09 -0.04 2.97 2.86 1d1hA11 CYS 9 HB3 -0.01 0.14 -0.32 -0.04 2.97 2.74 1d1hA11 LYS 10 H -0.00 0.18 0.11 -0.55 8.42 8.15 1d1hA11 LYS 10 HA -0.00 0.16 0.56 -0.75 4.32 4.28 1d1hA11 LYS 10 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 1d1hA11 LYS 10 HB3 0.00 0.01 0.03 -0.04 1.79 1.79 1d1hA11 LYS 10 HG2 0.01 -0.01 -0.08 -0.04 1.46 1.34 1d1hA11 LYS 10 HG3 0.01 0.01 0.00 -0.04 1.46 1.44 1d1hA11 LYS 10 HD2 0.01 0.02 0.05 -0.04 1.69 1.72 1d1hA11 LYS 10 HD3 0.01 0.02 -0.02 -0.04 1.68 1.64 1d1hA11 LYS 10 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1d1hA11 LYS 10 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 1d1hA11 THR 11 H -0.01 0.11 -0.13 -0.55 8.28 7.70 1d1hA11 THR 11 HA -0.03 0.20 0.45 -0.75 4.39 4.25 1d1hA11 THR 11 HB -0.01 0.12 0.09 -0.04 4.32 4.48 1d1hA11 THR 11 HG23 -0.00 0.03 -0.29 -0.04 1.22 0.91 1d1hA11 THR 12 H -0.05 0.22 0.12 -0.55 8.28 8.02 1d1hA11 THR 12 HA -0.05 -0.12 0.57 -0.75 4.39 4.04 1d1hA11 THR 12 HB -0.04 -0.02 0.15 -0.04 4.32 4.36 1d1hA11 THR 12 HG23 -0.03 0.01 0.03 -0.04 1.22 1.19 1d1hA11 SER 13 H -0.02 0.04 -0.22 -0.55 8.46 7.71 1d1hA11 SER 13 HA 0.00 0.25 0.62 -0.75 4.49 4.61 1d1hA11 SER 13 HB2 0.00 0.07 0.15 -0.04 3.95 4.14 1d1hA11 SER 13 HB3 -0.00 -0.04 0.08 -0.04 3.93 3.93 1d1hA11 ASP 14 H -0.00 0.32 -0.86 -0.55 8.40 7.31 1d1hA11 ASP 14 HA 0.01 0.21 0.71 -0.75 4.63 4.80 1d1hA11 ASP 14 HB2 -0.01 0.15 0.00 -0.04 2.71 2.81 1d1hA11 ASP 14 HB3 0.00 0.02 0.23 -0.04 2.70 2.91 1d1hA11 CYS 15 H 0.01 0.26 0.09 -0.55 8.50 8.32 1d1hA11 CYS 15 HA 0.03 -0.12 0.92 -0.75 4.58 4.66 1d1hA11 CYS 15 HB2 0.01 0.16 -0.20 -0.04 2.97 2.91 1d1hA11 CYS 15 HB3 0.01 0.03 -0.04 -0.04 2.97 2.93 1d1hA11 CYS 16 H 0.08 0.21 -0.23 -0.55 8.50 8.01 1d1hA11 CYS 16 HA 0.10 0.18 0.28 -0.75 4.58 4.39 1d1hA11 CYS 16 HB2 0.24 -0.07 -0.05 -0.04 2.97 3.05 1d1hA11 CYS 16 HB3 0.22 -0.07 0.12 -0.04 2.97 3.20 1d1hA11 LYS 17 H 0.22 0.01 0.09 -0.55 8.42 8.18 1d1hA11 LYS 17 HA 0.14 0.31 0.75 -0.75 4.32 4.76 1d1hA11 LYS 17 HB2 0.19 -0.03 0.16 -0.04 1.87 2.15 1d1hA11 LYS 17 HB3 0.41 -0.03 0.10 -0.04 1.79 2.22 1d1hA11 LYS 17 HG2 0.15 -0.01 0.01 -0.04 1.46 1.57 1d1hA11 LYS 17 HG3 0.12 0.07 0.03 -0.04 1.46 1.64 1d1hA11 LYS 17 HD2 0.07 0.05 -0.02 -0.04 1.69 1.76 1d1hA11 LYS 17 HD3 0.10 -0.04 -0.09 -0.04 1.68 1.61 1d1hA11 LYS 17 HE2 0.08 -0.02 0.00 -0.04 2.99 3.02 1d1hA11 LYS 17 HE3 0.06 0.03 -0.01 -0.04 2.99 3.03 1d1hA11 HIS 18 H 0.49 0.06 0.11 -0.55 8.41 8.53 1d1hA11 HIS 18 HA 0.15 0.15 0.38 -0.75 4.63 4.56 1d1hA11 HIS 18 HB2 0.51 -0.05 0.07 -0.04 3.26 3.76 1d1hA11 HIS 18 HB3 0.20 -0.05 0.11 -0.04 3.20 3.41 1d1hA11 HIS 18 HD2 -0.27 -0.01 0.03 -0.04 6.97 6.68 1d1hA11 HIS 18 HE1 0.03 0.04 0.01 -0.04 7.75 7.78 1d1hA11 LEU 19 H 0.27 -0.09 -1.02 -0.55 8.37 6.97 1d1hA11 LEU 19 HA 0.16 0.11 0.39 -0.75 4.35 4.26 1d1hA11 LEU 19 HB2 0.04 -0.09 -0.30 -0.04 1.64 1.26 1d1hA11 LEU 19 HB3 -0.07 0.03 -0.32 -0.04 1.64 1.24 1d1hA11 LEU 19 HG -0.33 -0.07 -0.41 -0.04 1.64 0.78 1d1hA11 LEU 19 HD13 -0.28 0.06 -0.17 -0.04 0.93 0.49 1d1hA11 LEU 19 HD23 -0.57 0.01 -0.53 -0.04 0.89 -0.24 1d1hA11 GLY 20 H 0.00 0.64 0.10 -0.55 8.43 8.63 1d1hA11 GLY 20 HA2 -0.00 0.16 0.78 -0.51 4.01 4.44 1d1hA11 GLY 20 HA3 0.01 0.07 0.23 -0.51 4.01 3.81 1d1hA11 CYS 21 H -0.05 0.16 0.17 -0.55 8.50 8.23 1d1hA11 CYS 21 HA -0.13 0.10 0.57 -0.75 4.58 4.37 1d1hA11 CYS 21 HB2 -0.05 0.13 -0.11 -0.04 2.97 2.90 1d1hA11 CYS 21 HB3 -0.08 -0.23 -0.79 -0.04 2.97 1.83 1d1hA11 LYS 22 H -0.20 0.18 0.20 -0.55 8.42 8.05 1d1hA11 LYS 22 HA -0.21 0.20 0.58 -0.75 4.32 4.13 1d1hA11 LYS 22 HB2 -0.24 0.01 0.13 -0.04 1.87 1.73 1d1hA11 LYS 22 HB3 -0.09 0.02 0.00 -0.04 1.79 1.68 1d1hA11 LYS 22 HG2 -0.07 0.01 0.03 -0.04 1.46 1.39 1d1hA11 LYS 22 HG3 -0.08 0.03 0.05 -0.04 1.46 1.42 1d1hA11 LYS 22 HD2 -0.15 0.06 0.01 -0.04 1.69 1.57 1d1hA11 LYS 22 HD3 -0.16 -0.05 0.00 -0.04 1.68 1.44 1d1hA11 LYS 22 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1d1hA11 LYS 22 HE3 0.02 0.11 -0.00 -0.04 2.99 3.08 1d1hA11 PHE 23 H -0.10 0.17 0.10 -0.55 8.34 7.96 1d1hA11 PHE 23 HA -0.03 0.06 0.35 -0.75 4.62 4.24 1d1hA11 PHE 23 HB2 -0.03 -0.01 0.18 -0.04 3.15 3.25 1d1hA11 PHE 23 HB3 -0.02 0.06 0.09 -0.04 3.06 3.15 1d1hA11 PHE 23 HD2 -0.01 0.00 0.05 -0.04 7.28 7.28 1d1hA11 PHE 23 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 1d1hA11 PHE 23 HZ 0.01 0.01 0.01 -0.04 7.32 7.32 1d1hA11 ARG 24 H 0.01 0.26 0.35 -0.55 8.46 8.53 1d1hA11 ARG 24 HA -0.00 0.09 0.27 -0.75 4.34 3.94 1d1hA11 ARG 24 HB2 0.06 -0.08 -0.11 -0.04 1.90 1.72 1d1hA11 ARG 24 HB3 0.04 0.10 0.02 -0.04 1.80 1.92 1d1hA11 ARG 24 HG2 0.01 0.03 0.10 -0.04 1.67 1.77 1d1hA11 ARG 24 HG3 0.02 -0.01 0.06 -0.04 1.67 1.70 1d1hA11 ARG 24 HD2 0.02 -0.04 0.02 -0.04 3.22 3.18 1d1hA11 ARG 24 HD3 0.02 0.01 0.02 -0.04 3.22 3.24 1d1hA11 ASP 25 H -0.05 0.07 -1.16 -0.55 8.40 6.72 1d1hA11 ASP 25 HA -0.04 0.09 0.26 -0.75 4.63 4.19 1d1hA11 ASP 25 HB2 -0.15 -0.06 -0.08 -0.04 2.71 2.38 1d1hA11 ASP 25 HB3 -0.31 -0.10 0.08 -0.04 2.70 2.34 1d1hA11 LYS 26 H -0.15 0.11 -0.12 -0.55 8.42 7.71 1d1hA11 LYS 26 HA 0.01 0.09 0.26 -0.75 4.32 3.93 1d1hA11 LYS 26 HB2 0.06 0.23 0.44 -0.04 1.87 2.56 1d1hA11 LYS 26 HB3 0.14 -0.13 -0.33 -0.04 1.79 1.43 1d1hA11 LYS 26 HG2 0.26 -0.06 -0.30 -0.04 1.46 1.32 1d1hA11 LYS 26 HG3 0.10 -0.04 -0.07 -0.04 1.46 1.40 1d1hA11 LYS 26 HD2 0.07 0.05 0.03 -0.04 1.69 1.80 1d1hA11 LYS 26 HD3 0.12 -0.02 -0.04 -0.04 1.68 1.70 1d1hA11 LYS 26 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.97 1d1hA11 LYS 26 HE3 0.08 -0.02 -0.06 -0.04 2.99 2.95 1d1hA11 TYR 27 H -0.36 0.07 -0.01 -0.55 8.29 7.44 1d1hA11 TYR 27 HA -0.06 0.29 0.65 -0.75 4.56 4.69 1d1hA11 TYR 27 HB2 -0.16 -0.24 -0.18 -0.04 3.06 2.44 1d1hA11 TYR 27 HB3 -0.06 0.10 -0.31 -0.04 2.98 2.67 1d1hA11 TYR 27 HD2 -0.30 0.06 -0.12 -0.04 7.15 6.75 1d1hA11 TYR 27 HE2 -0.34 0.01 -0.09 -0.04 6.85 6.39 1d1hA11 CYS 28 H 0.08 0.09 0.09 -0.55 8.50 8.21 1d1hA11 CYS 28 HA -0.16 0.16 0.80 -0.75 4.58 4.62 1d1hA11 CYS 28 HB2 -0.09 0.10 0.07 -0.04 2.97 3.00 1d1hA11 CYS 28 HB3 -0.08 -0.12 -0.15 -0.04 2.97 2.58 1d1hA11 ALA 29 H -0.16 0.56 0.19 -0.55 8.40 8.45 1d1hA11 ALA 29 HA -0.30 0.06 0.99 -0.75 4.34 4.35 1d1hA11 ALA 29 HB3 -0.15 0.03 0.04 -0.04 1.41 1.30 1d1hA11 TRP 30 H -0.34 0.07 0.15 -0.55 7.97 7.30 1d1hA11 TRP 30 HA 0.02 0.12 0.30 -0.75 4.62 4.31 1d1hA11 TRP 30 HB2 0.01 -0.03 0.07 -0.04 3.23 3.24 1d1hA11 TRP 30 HB3 0.07 0.04 0.05 -0.04 3.23 3.35 1d1hA11 TRP 30 HD1 -0.02 0.01 0.04 -0.04 7.22 7.21 1d1hA11 TRP 30 HE1 -0.02 0.03 0.02 -0.04 10.20 10.20 1d1hA11 TRP 30 HE3 0.06 0.23 -0.28 -0.04 7.59 7.55 1d1hA11 TRP 30 HZ2 -0.10 0.04 0.01 -0.04 7.44 7.35 1d1hA11 TRP 30 HZ3 -0.05 -0.10 -0.10 -0.04 7.13 6.83 1d1hA11 TRP 30 HH2 -0.34 0.01 0.00 -0.04 7.19 6.81 1d1hA11 ASP 31 H 0.39 0.37 0.29 -0.55 8.40 8.90 1d1hA11 ASP 31 HA 0.15 0.14 0.40 -0.75 4.63 4.57 1d1hA11 ASP 31 HB2 0.11 0.13 0.13 -0.04 2.71 3.03 1d1hA11 ASP 31 HB3 0.03 -0.11 0.18 -0.04 2.70 2.77 1d1hA11 PHE 32 H 0.37 0.70 -0.56 -0.55 8.34 8.30 1d1hA11 PHE 32 HA 0.15 -0.12 0.27 -0.75 4.62 4.16 1d1hA11 PHE 32 HB2 0.18 0.03 0.03 -0.04 3.15 3.34 1d1hA11 PHE 32 HB3 0.30 0.05 0.01 -0.04 3.06 3.38 1d1hA11 PHE 32 HD2 0.07 0.01 -0.04 -0.04 7.28 7.28 1d1hA11 PHE 32 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.33 1d1hA11 PHE 32 HZ 0.08 0.01 -0.00 -0.04 7.32 7.37 1d1hA11 THR 33 H -0.10 -0.03 0.21 -0.55 8.28 7.81 1d1hA11 THR 33 HA -0.40 0.20 0.78 -0.75 4.39 4.20 1d1hA11 THR 33 HB -0.27 0.09 0.02 -0.04 4.32 4.13 1d1hA11 THR 33 HG23 -0.14 0.03 0.03 -0.04 1.22 1.10 1d1hA11 PHE 34 H -0.52 -0.10 0.10 -0.55 8.34 7.27 1d1hA11 PHE 34 HA -0.39 -0.01 0.29 -0.75 4.62 3.76 1d1hA11 PHE 34 HB2 -0.30 -0.08 0.13 -0.04 3.15 2.86 1d1hA11 PHE 34 HB3 -1.54 -0.05 -0.05 -0.04 3.06 1.37 1d1hA11 PHE 34 HD2 -0.48 -0.11 -0.39 -0.04 7.28 6.27 1d1hA11 PHE 34 HE2 0.00 0.01 -0.11 -0.04 7.38 7.24 1d1hA11 PHE 34 HZ 0.01 -0.05 -0.06 -0.04 7.32 7.17 1d1hA11 SER 35 H 0.25 0.17 0.06 -0.55 8.46 8.39 1d1hA11 SER 35 HA -0.10 0.30 0.67 -0.75 4.49 4.61 1d1hA11 SER 35 HB2 -0.00 -0.06 -0.16 -0.04 3.95 3.69 1d1hA11 SER 35 HB3 0.03 -0.00 0.05 -0.04 3.93 3.97