============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 16 0.840 9.255 5.026 -3.818 -99.200 -91.000 HIS 20 0.900 5.077 8.497 -1.762 -99.200 -91.000 HIS 25 0.900 1.723 15.048 4.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wsoA8 PRO 2 HA 0.03 -0.09 0.19 -0.51 4.44 4.06 1wsoA8 PRO 2 HB2 0.01 0.09 -0.08 -0.04 2.28 2.27 1wsoA8 PRO 2 HB3 0.05 -0.02 0.04 -0.04 2.02 2.05 1wsoA8 PRO 2 HG2 -0.02 -0.03 -0.04 -0.04 2.03 1.90 1wsoA8 PRO 2 HG3 0.21 -0.01 -0.01 -0.04 2.03 2.18 1wsoA8 PRO 2 HD2 0.24 -0.03 0.04 -0.04 3.68 3.89 1wsoA8 PRO 2 HD3 0.15 0.00 0.03 -0.04 3.65 3.78 1wsoA8 LEU 3 H -0.01 0.07 0.07 -0.55 8.37 7.95 1wsoA8 LEU 3 HA -0.04 0.10 0.48 -0.75 4.35 4.13 1wsoA8 LEU 3 HB2 -0.06 0.01 0.12 -0.04 1.64 1.67 1wsoA8 LEU 3 HB3 -0.03 -0.04 0.13 -0.04 1.64 1.65 1wsoA8 LEU 3 HG -0.08 -0.05 -0.29 -0.04 1.64 1.17 1wsoA8 LEU 3 HD13 -0.09 -0.02 -0.01 -0.04 0.93 0.76 1wsoA8 LEU 3 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.80 1wsoA8 PRO 4 HA -0.54 0.08 0.46 -0.51 4.44 3.92 1wsoA8 PRO 4 HB2 -0.38 -0.25 0.05 -0.04 2.28 1.66 1wsoA8 PRO 4 HB3 -1.26 0.10 0.20 -0.04 2.02 1.01 1wsoA8 PRO 4 HG2 -0.24 -0.01 0.07 -0.04 2.03 1.81 1wsoA8 PRO 4 HG3 -0.36 0.11 0.13 -0.04 2.03 1.87 1wsoA8 PRO 4 HD2 -0.17 0.11 0.23 -0.04 3.68 3.80 1wsoA8 PRO 4 HD3 -0.36 0.21 0.22 -0.04 3.65 3.68 1wsoA8 ASP 5 H -0.18 0.10 0.20 -0.55 8.40 7.97 1wsoA8 ASP 5 HA -0.08 0.28 0.77 -0.75 4.63 4.85 1wsoA8 ASP 5 HB2 -0.04 0.05 -0.02 -0.04 2.71 2.66 1wsoA8 ASP 5 HB3 -0.04 0.13 0.05 -0.04 2.70 2.80 1wsoA8 CYS 6 H -0.09 0.11 0.11 -0.55 8.50 8.08 1wsoA8 CYS 6 HA -0.04 0.07 0.34 -0.75 4.58 4.20 1wsoA8 CYS 6 HB2 -0.06 0.05 -0.19 -0.04 2.97 2.72 1wsoA8 CYS 6 HB3 -0.03 0.06 -0.11 -0.04 2.97 2.84 1wsoA8 CYS 7 H -0.12 -0.01 -0.56 -0.55 8.50 7.26 1wsoA8 CYS 7 HA -0.06 0.13 0.43 -0.75 4.58 4.33 1wsoA8 CYS 7 HB2 -0.16 -0.13 0.00 -0.04 2.97 2.64 1wsoA8 CYS 7 HB3 -0.09 0.14 -0.12 -0.04 2.97 2.85 1wsoA8 ARG 8 H -0.07 0.18 -0.46 -0.55 8.46 7.56 1wsoA8 ARG 8 HA -0.04 0.12 0.55 -0.75 4.34 4.21 1wsoA8 ARG 8 HB2 -0.05 0.01 0.09 -0.04 1.90 1.91 1wsoA8 ARG 8 HB3 -0.05 0.11 0.20 -0.04 1.80 2.02 1wsoA8 ARG 8 HG2 -0.03 -0.01 -0.15 -0.04 1.67 1.44 1wsoA8 ARG 8 HG3 -0.03 0.01 -0.02 -0.04 1.67 1.59 1wsoA8 ARG 8 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 1wsoA8 ARG 8 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1wsoA8 GLN 9 H -0.04 0.30 -0.04 -0.55 8.47 8.15 1wsoA8 GLN 9 HA -0.02 0.21 0.72 -0.75 4.36 4.52 1wsoA8 GLN 9 HB2 -0.02 -0.10 -0.01 -0.04 2.15 1.97 1wsoA8 GLN 9 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 1wsoA8 GLN 9 HG2 -0.02 0.01 -0.18 -0.04 2.40 2.16 1wsoA8 GLN 9 HG3 -0.03 -0.00 -0.03 -0.04 2.39 2.29 1wsoA8 GLN 9 HE21 -0.01 0.05 -0.03 -0.04 6.97 6.93 1wsoA8 GLN 9 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.62 1wsoA8 LYS 10 H -0.03 0.08 -0.41 -0.55 8.42 7.51 1wsoA8 LYS 10 HA -0.03 0.05 0.38 -0.75 4.32 3.98 1wsoA8 LYS 10 HB2 -0.01 0.07 0.16 -0.04 1.87 2.05 1wsoA8 LYS 10 HB3 -0.02 -0.07 0.11 -0.04 1.79 1.77 1wsoA8 LYS 10 HG2 -0.02 0.08 -0.43 -0.04 1.46 1.05 1wsoA8 LYS 10 HG3 -0.02 0.06 -0.45 -0.04 1.46 1.01 1wsoA8 LYS 10 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.57 1wsoA8 LYS 10 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 1wsoA8 LYS 10 HE2 -0.02 0.26 0.03 -0.04 2.99 3.22 1wsoA8 LYS 10 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 1wsoA8 THR 11 H -0.02 0.12 -0.08 -0.55 8.28 7.75 1wsoA8 THR 11 HA -0.01 0.25 0.83 -0.75 4.39 4.71 1wsoA8 THR 11 HB -0.01 0.01 0.12 -0.04 4.32 4.40 1wsoA8 THR 11 HG23 -0.01 -0.02 -0.23 -0.04 1.22 0.92 1wsoA8 CYS 12 H -0.02 0.24 -0.06 -0.55 8.50 8.12 1wsoA8 CYS 12 HA -0.01 0.11 0.31 -0.75 4.58 4.24 1wsoA8 CYS 12 HB2 -0.00 -0.02 0.07 -0.04 2.97 2.98 1wsoA8 CYS 12 HB3 -0.00 0.14 0.25 -0.04 2.97 3.32 1wsoA8 SER 13 H 0.00 0.16 0.13 -0.55 8.46 8.21 1wsoA8 SER 13 HA -0.00 0.16 0.46 -0.75 4.49 4.35 1wsoA8 SER 13 HB2 0.01 0.09 0.17 -0.04 3.95 4.18 1wsoA8 SER 13 HB3 0.02 -0.25 0.04 -0.04 3.93 3.70 1wsoA8 CYS 14 H -0.00 0.27 0.17 -0.55 8.50 8.39 1wsoA8 CYS 14 HA -0.09 0.12 0.89 -0.75 4.58 4.75 1wsoA8 CYS 14 HB2 -0.10 0.11 0.13 -0.04 2.97 3.07 1wsoA8 CYS 14 HB3 -0.21 -0.12 0.12 -0.04 2.97 2.71 1wsoA8 ARG 15 H 0.06 0.06 -0.08 -0.55 8.46 7.95 1wsoA8 ARG 15 HA 0.18 0.27 0.81 -0.75 4.34 4.85 1wsoA8 ARG 15 HB2 0.05 -0.01 0.06 -0.04 1.90 1.96 1wsoA8 ARG 15 HB3 0.05 0.04 -0.02 -0.04 1.80 1.83 1wsoA8 ARG 15 HG2 0.04 -0.01 0.14 -0.04 1.67 1.80 1wsoA8 ARG 15 HG3 0.04 0.05 0.03 -0.04 1.67 1.76 1wsoA8 ARG 15 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.16 1wsoA8 ARG 15 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 1wsoA8 LEU 16 H 0.11 0.04 -0.17 -0.55 8.37 7.80 1wsoA8 LEU 16 HA 0.05 0.19 0.50 -0.75 4.35 4.34 1wsoA8 LEU 16 HB2 0.05 0.09 0.05 -0.04 1.64 1.79 1wsoA8 LEU 16 HB3 0.05 -0.01 0.06 -0.04 1.64 1.70 1wsoA8 LEU 16 HG 0.10 0.04 -0.24 -0.04 1.64 1.51 1wsoA8 LEU 16 HD13 0.04 0.03 -0.02 -0.04 0.93 0.94 1wsoA8 LEU 16 HD23 0.06 -0.11 -0.01 -0.04 0.89 0.79 1wsoA8 TYR 17 H 0.32 0.08 -0.21 -0.55 8.29 7.92 1wsoA8 TYR 17 HA 0.04 0.10 0.36 -0.75 4.56 4.30 1wsoA8 TYR 17 HB2 -0.07 0.09 0.04 -0.04 3.06 3.08 1wsoA8 TYR 17 HB3 -0.04 -0.07 0.09 -0.04 2.98 2.92 1wsoA8 TYR 17 HD2 -0.23 -0.12 -0.20 -0.04 7.15 6.56 1wsoA8 TYR 17 HE2 -0.12 0.24 0.08 -0.04 6.85 7.01 1wsoA8 GLU 18 H -0.17 0.09 -0.54 -0.55 8.60 7.43 1wsoA8 GLU 18 HA -0.71 0.10 0.28 -0.75 4.29 3.21 1wsoA8 GLU 18 HB2 -0.26 0.04 0.03 -0.04 2.09 1.87 1wsoA8 GLU 18 HB3 -0.30 -0.00 0.07 -0.04 1.99 1.72 1wsoA8 GLU 18 HG2 -0.02 -0.03 0.06 -0.04 2.34 2.30 1wsoA8 GLU 18 HG3 -0.07 0.01 -0.03 -0.04 2.34 2.21 1wsoA8 LEU 19 H -0.06 0.25 -0.49 -0.55 8.37 7.52 1wsoA8 LEU 19 HA -0.04 0.08 0.41 -0.75 4.35 4.04 1wsoA8 LEU 19 HB2 0.00 0.25 0.21 -0.04 1.64 2.06 1wsoA8 LEU 19 HB3 -0.01 -0.00 -0.00 -0.04 1.64 1.59 1wsoA8 LEU 19 HG -0.01 -0.00 0.03 -0.04 1.64 1.62 1wsoA8 LEU 19 HD13 0.01 -0.04 0.14 -0.04 0.93 1.00 1wsoA8 LEU 19 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 1wsoA8 LEU 20 H 0.00 0.31 -0.08 -0.55 8.37 8.05 1wsoA8 LEU 20 HA -0.01 0.10 0.41 -0.75 4.35 4.10 1wsoA8 LEU 20 HB2 0.08 0.03 0.07 -0.04 1.64 1.78 1wsoA8 LEU 20 HB3 0.01 0.03 -0.01 -0.04 1.64 1.64 1wsoA8 LEU 20 HG 0.03 -0.04 0.03 -0.04 1.64 1.61 1wsoA8 LEU 20 HD13 0.08 0.01 -0.05 -0.04 0.93 0.92 1wsoA8 LEU 20 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 1wsoA8 HIS 21 H 0.06 0.74 -0.04 -0.55 8.41 8.63 1wsoA8 HIS 21 HA -0.09 -0.06 0.36 -0.75 4.63 4.09 1wsoA8 HIS 21 HB2 -0.29 0.19 0.03 -0.04 3.26 3.15 1wsoA8 HIS 21 HB3 -0.17 0.01 -0.00 -0.04 3.20 3.00 1wsoA8 HIS 21 HD2 -0.04 0.02 0.04 -0.04 6.97 6.94 1wsoA8 HIS 21 HE1 0.05 -0.02 -0.03 -0.04 7.75 7.71 1wsoA8 GLY 22 H -0.05 0.11 -0.95 -0.55 8.43 7.00 1wsoA8 GLY 22 HA2 -0.05 0.12 0.84 -0.51 4.01 4.41 1wsoA8 GLY 22 HA3 -0.05 0.12 0.30 -0.51 4.01 3.87 1wsoA8 ALA 23 H -0.04 0.64 0.10 -0.55 8.40 8.56 1wsoA8 ALA 23 HA -0.02 0.10 0.63 -0.75 4.34 4.29 1wsoA8 ALA 23 HB3 -0.02 0.02 0.14 -0.04 1.41 1.52 1wsoA8 GLY 24 H -0.06 0.13 -0.65 -0.55 8.43 7.30 1wsoA8 GLY 24 HA2 -0.04 -0.03 0.28 -0.51 4.01 3.71 1wsoA8 GLY 24 HA3 -0.02 0.12 0.68 -0.51 4.01 4.28 1wsoA8 ASN 25 H -0.21 0.26 0.07 -0.55 8.53 8.11 1wsoA8 ASN 25 HA -0.38 0.09 0.39 -0.75 4.76 4.11 1wsoA8 ASN 25 HB2 -0.38 0.18 0.25 -0.04 2.88 2.89 1wsoA8 ASN 25 HB3 -0.40 0.01 0.16 -0.04 2.79 2.52 1wsoA8 ASN 25 HD21 -0.31 0.02 -0.03 -0.04 7.03 6.68 1wsoA8 ASN 25 HD22 -0.15 0.01 -0.05 -0.04 7.74 7.51 1wsoA8 HIS 26 H -0.31 0.13 -0.16 -0.55 8.41 7.53 1wsoA8 HIS 26 HA -0.06 0.09 0.41 -0.75 4.63 4.31 1wsoA8 HIS 26 HB2 -0.04 0.03 0.01 -0.04 3.26 3.22 1wsoA8 HIS 26 HB3 -0.03 0.05 0.03 -0.04 3.20 3.20 1wsoA8 HIS 26 HD2 -0.03 0.02 -0.00 -0.04 6.97 6.91 1wsoA8 HIS 26 HE1 -0.02 0.04 0.01 -0.04 7.75 7.74 1wsoA8 ALA 27 H -0.01 0.24 -0.52 -0.55 8.40 7.57 1wsoA8 ALA 27 HA 0.02 0.06 0.35 -0.75 4.34 4.01 1wsoA8 ALA 27 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 1wsoA8 ALA 28 H -0.07 0.32 -0.37 -0.55 8.40 7.74 1wsoA8 ALA 28 HA -0.00 0.12 0.61 -0.75 4.34 4.31 1wsoA8 ALA 28 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 1wsoA8 GLY 29 H -0.04 0.29 -0.09 -0.55 8.43 8.04 1wsoA8 GLY 29 HA2 0.01 0.04 0.42 -0.51 4.01 3.97 1wsoA8 GLY 29 HA3 0.01 0.04 0.32 -0.51 4.01 3.87 1wsoA8 ILE 30 H 0.02 0.49 -0.17 -0.55 8.25 8.04 1wsoA8 ILE 30 HA 0.01 0.40 0.66 -0.75 4.18 4.50 1wsoA8 ILE 30 HB 0.01 0.01 0.05 -0.04 1.89 1.92 1wsoA8 ILE 30 HG12 0.03 -0.02 0.00 -0.04 1.49 1.46 1wsoA8 ILE 30 HG13 0.00 -0.05 -0.02 -0.04 1.21 1.10 1wsoA8 ILE 30 HG23 0.00 -0.00 -0.06 -0.04 0.93 0.82 1wsoA8 ILE 30 HD13 0.00 0.03 -0.04 -0.04 0.88 0.83 1wsoA8 LEU 31 H 0.01 0.23 -0.19 -0.55 8.37 7.88 1wsoA8 LEU 31 HA 0.01 0.02 0.35 -0.75 4.35 3.98 1wsoA8 LEU 31 HB2 0.01 0.02 0.31 -0.04 1.64 1.93 1wsoA8 LEU 31 HB3 0.01 -0.06 0.01 -0.04 1.64 1.55 1wsoA8 LEU 31 HG 0.01 -0.01 0.17 -0.04 1.64 1.77 1wsoA8 LEU 31 HD13 0.01 -0.10 -0.04 -0.04 0.93 0.75 1wsoA8 LEU 31 HD23 0.01 -0.03 0.04 -0.04 0.89 0.87 1wsoA8 THR 32 H 0.01 0.23 -0.48 -0.55 8.28 7.50 1wsoA8 THR 32 HA 0.01 0.12 0.71 -0.75 4.39 4.48 1wsoA8 THR 32 HB 0.02 -0.06 0.02 -0.04 4.32 4.26 1wsoA8 THR 32 HG23 0.02 -0.06 0.00 -0.04 1.22 1.14 1wsoA8 LEU 33 H 0.01 0.13 -0.36 -0.55 8.37 7.61 1wsoA8 LEU 33 HA 0.01 0.07 0.15 -0.75 4.35 3.83 1wsoA8 LEU 33 HB2 0.01 -0.06 -0.52 -0.04 1.64 1.03 1wsoA8 LEU 33 HB3 0.01 -0.06 0.04 -0.04 1.64 1.59 1wsoA8 LEU 33 HG 0.01 0.14 0.23 -0.04 1.64 1.98 1wsoA8 LEU 33 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 1wsoA8 LEU 33 HD23 0.01 -0.03 0.05 -0.04 0.89 0.87