============================================================================= 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 8.304 5.441 -5.062 -99.200 -91.000 HIS 20 0.900 5.292 9.738 -2.133 -99.200 -91.000 HIS 25 0.900 4.072 18.952 3.638 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wsoA19 PRO 2 HA -0.03 -0.09 0.20 -0.51 4.44 4.01 1wsoA19 PRO 2 HB2 -0.03 0.08 -0.07 -0.04 2.28 2.22 1wsoA19 PRO 2 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.98 1wsoA19 PRO 2 HG2 -0.04 -0.02 -0.02 -0.04 2.03 1.92 1wsoA19 PRO 2 HG3 -0.02 -0.01 0.01 -0.04 2.03 1.97 1wsoA19 PRO 2 HD2 -0.03 -0.01 0.04 -0.04 3.68 3.64 1wsoA19 PRO 2 HD3 -0.02 0.00 0.03 -0.04 3.65 3.62 1wsoA19 LEU 3 H -0.03 0.07 0.07 -0.55 8.37 7.93 1wsoA19 LEU 3 HA -0.09 0.14 0.58 -0.75 4.35 4.23 1wsoA19 LEU 3 HB2 -0.01 -0.00 0.10 -0.04 1.64 1.69 1wsoA19 LEU 3 HB3 -0.02 -0.04 0.10 -0.04 1.64 1.65 1wsoA19 LEU 3 HG 0.01 0.19 -0.28 -0.04 1.64 1.53 1wsoA19 LEU 3 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1wsoA19 LEU 3 HD23 -0.00 -0.03 -0.15 -0.04 0.89 0.66 1wsoA19 PRO 4 HA 0.03 0.10 0.47 -0.51 4.44 4.53 1wsoA19 PRO 4 HB2 0.11 -0.18 -0.02 -0.04 2.28 2.15 1wsoA19 PRO 4 HB3 0.27 0.11 0.15 -0.04 2.02 2.51 1wsoA19 PRO 4 HG2 0.10 -0.00 0.10 -0.04 2.03 2.19 1wsoA19 PRO 4 HG3 0.34 0.01 0.10 -0.04 2.03 2.44 1wsoA19 PRO 4 HD2 0.04 0.12 0.21 -0.04 3.68 4.00 1wsoA19 PRO 4 HD3 -0.05 0.20 0.20 -0.04 3.65 3.96 1wsoA19 ASP 5 H 0.02 0.19 0.20 -0.55 8.40 8.27 1wsoA19 ASP 5 HA 0.01 0.21 0.57 -0.75 4.63 4.66 1wsoA19 ASP 5 HB2 0.01 0.04 -0.01 -0.04 2.71 2.71 1wsoA19 ASP 5 HB3 0.01 0.11 0.09 -0.04 2.70 2.87 1wsoA19 CYS 6 H 0.02 0.15 0.04 -0.55 8.50 8.17 1wsoA19 CYS 6 HA 0.01 0.12 0.36 -0.75 4.58 4.31 1wsoA19 CYS 6 HB2 0.01 0.03 -0.06 -0.04 2.97 2.91 1wsoA19 CYS 6 HB3 0.02 0.05 0.05 -0.04 2.97 3.04 1wsoA19 CYS 7 H 0.03 0.03 -0.80 -0.55 8.50 7.21 1wsoA19 CYS 7 HA 0.01 0.16 0.49 -0.75 4.58 4.48 1wsoA19 CYS 7 HB2 0.06 -0.13 -0.01 -0.04 2.97 2.85 1wsoA19 CYS 7 HB3 0.04 0.19 -0.06 -0.04 2.97 3.09 1wsoA19 ARG 8 H 0.02 0.31 -0.29 -0.55 8.46 7.94 1wsoA19 ARG 8 HA 0.01 0.11 0.56 -0.75 4.34 4.27 1wsoA19 ARG 8 HB2 0.01 -0.01 0.10 -0.04 1.90 1.96 1wsoA19 ARG 8 HB3 0.01 0.12 0.21 -0.04 1.80 2.10 1wsoA19 ARG 8 HG2 0.00 0.01 -0.26 -0.04 1.67 1.38 1wsoA19 ARG 8 HG3 0.01 -0.00 0.04 -0.04 1.67 1.67 1wsoA19 ARG 8 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1wsoA19 ARG 8 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17 1wsoA19 GLN 9 H 0.01 0.22 -0.11 -0.55 8.47 8.04 1wsoA19 GLN 9 HA 0.00 0.21 0.72 -0.75 4.36 4.54 1wsoA19 GLN 9 HB2 0.00 -0.08 0.01 -0.04 2.15 2.03 1wsoA19 GLN 9 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1wsoA19 GLN 9 HG2 0.00 0.02 -0.18 -0.04 2.40 2.21 1wsoA19 GLN 9 HG3 0.00 -0.02 -0.05 -0.04 2.39 2.29 1wsoA19 GLN 9 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.88 1wsoA19 GLN 9 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 1wsoA19 LYS 10 H 0.00 0.05 -0.46 -0.55 8.42 7.46 1wsoA19 LYS 10 HA -0.00 0.02 0.35 -0.75 4.32 3.93 1wsoA19 LYS 10 HB2 -0.00 0.22 -0.23 -0.04 1.87 1.82 1wsoA19 LYS 10 HB3 -0.00 -0.06 0.22 -0.04 1.79 1.91 1wsoA19 LYS 10 HG2 -0.00 -0.06 -0.00 -0.04 1.46 1.35 1wsoA19 LYS 10 HG3 0.00 0.09 -0.03 -0.04 1.46 1.47 1wsoA19 LYS 10 HD2 0.00 0.00 -0.07 -0.04 1.69 1.58 1wsoA19 LYS 10 HD3 0.00 0.05 -0.34 -0.04 1.68 1.35 1wsoA19 LYS 10 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.92 1wsoA19 LYS 10 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.87 1wsoA19 THR 11 H 0.00 0.40 0.09 -0.55 8.28 8.22 1wsoA19 THR 11 HA -0.00 0.23 0.76 -0.75 4.39 4.62 1wsoA19 THR 11 HB 0.00 0.04 0.08 -0.04 4.32 4.39 1wsoA19 THR 11 HG23 0.00 -0.00 -0.16 -0.04 1.22 1.02 1wsoA19 CYS 12 H -0.00 0.26 -0.02 -0.55 8.50 8.19 1wsoA19 CYS 12 HA -0.01 0.13 0.36 -0.75 4.58 4.31 1wsoA19 CYS 12 HB2 -0.01 0.01 0.16 -0.04 2.97 3.09 1wsoA19 CYS 12 HB3 -0.00 0.06 -0.42 -0.04 2.97 2.56 1wsoA19 SER 13 H -0.03 0.17 0.11 -0.55 8.46 8.16 1wsoA19 SER 13 HA -0.05 0.15 0.58 -0.75 4.49 4.42 1wsoA19 SER 13 HB2 -0.05 0.06 0.12 -0.04 3.95 4.04 1wsoA19 SER 13 HB3 -0.10 -0.13 -0.04 -0.04 3.93 3.62 1wsoA19 CYS 14 H -0.10 0.14 0.22 -0.55 8.50 8.21 1wsoA19 CYS 14 HA -0.08 0.23 0.92 -0.75 4.58 4.90 1wsoA19 CYS 14 HB2 0.07 0.07 0.01 -0.04 2.97 3.07 1wsoA19 CYS 14 HB3 0.11 -0.02 0.06 -0.04 2.97 3.08 1wsoA19 ARG 15 H -0.24 0.09 0.17 -0.55 8.46 7.93 1wsoA19 ARG 15 HA -0.54 0.10 0.37 -0.75 4.34 3.52 1wsoA19 ARG 15 HB2 -0.14 0.06 0.14 -0.04 1.90 1.92 1wsoA19 ARG 15 HB3 -0.15 0.03 0.03 -0.04 1.80 1.66 1wsoA19 ARG 15 HG2 -0.11 0.04 -0.04 -0.04 1.67 1.52 1wsoA19 ARG 15 HG3 -0.14 -0.06 0.13 -0.04 1.67 1.56 1wsoA19 ARG 15 HD2 -0.05 0.03 0.01 -0.04 3.22 3.18 1wsoA19 ARG 15 HD3 -0.06 0.00 0.03 -0.04 3.22 3.15 1wsoA19 LEU 16 H -0.36 -0.04 -1.23 -0.55 8.37 6.19 1wsoA19 LEU 16 HA -0.14 0.08 0.29 -0.75 4.35 3.83 1wsoA19 LEU 16 HB2 -0.07 0.06 -0.05 -0.04 1.64 1.53 1wsoA19 LEU 16 HB3 -0.10 -0.01 -0.04 -0.04 1.64 1.45 1wsoA19 LEU 16 HG -0.24 -0.10 -0.18 -0.04 1.64 1.08 1wsoA19 LEU 16 HD13 0.03 0.02 -0.08 -0.04 0.93 0.85 1wsoA19 LEU 16 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.83 1wsoA19 TYR 17 H -0.67 0.44 -0.12 -0.55 8.29 7.39 1wsoA19 TYR 17 HA -0.13 0.09 0.46 -0.75 4.56 4.22 1wsoA19 TYR 17 HB2 -0.70 0.03 0.01 -0.04 3.06 2.36 1wsoA19 TYR 17 HB3 -0.20 0.02 0.09 -0.04 2.98 2.86 1wsoA19 TYR 17 HD2 -0.18 -0.02 -0.08 -0.04 7.15 6.83 1wsoA19 TYR 17 HE2 -0.06 -0.08 0.03 -0.04 6.85 6.70 1wsoA19 GLU 18 H -0.46 0.13 -0.31 -0.55 8.60 7.42 1wsoA19 GLU 18 HA 0.16 0.05 0.32 -0.75 4.29 4.07 1wsoA19 GLU 18 HB2 -0.17 0.00 0.18 -0.04 2.09 2.06 1wsoA19 GLU 18 HB3 -0.01 0.04 -0.06 -0.04 1.99 1.91 1wsoA19 GLU 18 HG2 0.16 0.02 0.01 -0.04 2.34 2.49 1wsoA19 GLU 18 HG3 0.20 -0.03 0.01 -0.04 2.34 2.48 1wsoA19 LEU 19 H -0.08 0.38 -0.40 -0.55 8.37 7.72 1wsoA19 LEU 19 HA -0.01 0.04 0.36 -0.75 4.35 3.99 1wsoA19 LEU 19 HB2 -0.03 0.30 0.18 -0.04 1.64 2.04 1wsoA19 LEU 19 HB3 -0.01 -0.00 -0.02 -0.04 1.64 1.57 1wsoA19 LEU 19 HG -0.03 -0.01 0.01 -0.04 1.64 1.57 1wsoA19 LEU 19 HD13 -0.03 -0.01 -0.00 -0.04 0.93 0.85 1wsoA19 LEU 19 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.74 1wsoA19 LEU 20 H 0.05 0.29 -0.13 -0.55 8.37 8.03 1wsoA19 LEU 20 HA 0.04 0.09 0.49 -0.75 4.35 4.22 1wsoA19 LEU 20 HB2 0.16 0.06 0.01 -0.04 1.64 1.83 1wsoA19 LEU 20 HB3 0.06 0.03 0.03 -0.04 1.64 1.72 1wsoA19 LEU 20 HG 0.03 -0.07 0.03 -0.04 1.64 1.59 1wsoA19 LEU 20 HD13 0.06 0.01 0.04 -0.04 0.93 1.00 1wsoA19 LEU 20 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 1wsoA19 HIS 21 H 0.23 0.66 -0.08 -0.55 8.41 8.67 1wsoA19 HIS 21 HA -0.01 0.00 0.32 -0.75 4.63 4.19 1wsoA19 HIS 21 HB2 0.10 0.01 0.04 -0.04 3.26 3.37 1wsoA19 HIS 21 HB3 0.03 -0.03 0.02 -0.04 3.20 3.18 1wsoA19 HIS 21 HD2 0.04 -0.05 -0.03 -0.04 6.97 6.89 1wsoA19 HIS 21 HE1 -0.08 0.03 -0.02 -0.04 7.75 7.64 1wsoA19 GLY 22 H 0.08 0.20 -0.80 -0.55 8.43 7.36 1wsoA19 GLY 22 HA2 0.01 0.14 0.91 -0.51 4.01 4.57 1wsoA19 GLY 22 HA3 0.03 0.07 0.27 -0.51 4.01 3.87 1wsoA19 ALA 23 H 0.02 0.47 0.07 -0.55 8.40 8.41 1wsoA19 ALA 23 HA -0.01 0.10 0.65 -0.75 4.34 4.34 1wsoA19 ALA 23 HB3 0.00 0.02 0.16 -0.04 1.41 1.55 1wsoA19 GLY 24 H -0.05 0.14 -0.65 -0.55 8.43 7.33 1wsoA19 GLY 24 HA2 -0.15 -0.03 0.31 -0.51 4.01 3.63 1wsoA19 GLY 24 HA3 -0.04 0.08 0.55 -0.51 4.01 4.08 1wsoA19 ASN 25 H -0.34 0.22 0.05 -0.55 8.53 7.92 1wsoA19 ASN 25 HA -0.18 0.13 0.50 -0.75 4.76 4.45 1wsoA19 ASN 25 HB2 -0.18 -0.02 0.07 -0.04 2.88 2.71 1wsoA19 ASN 25 HB3 -0.16 0.35 0.19 -0.04 2.79 3.13 1wsoA19 ASN 25 HD21 -0.18 0.16 0.08 -0.04 7.03 7.05 1wsoA19 ASN 25 HD22 -0.24 0.01 0.06 -0.04 7.74 7.52 1wsoA19 HIS 26 H -0.76 0.13 -0.10 -0.55 8.41 7.13 1wsoA19 HIS 26 HA -0.03 0.10 0.41 -0.75 4.63 4.36 1wsoA19 HIS 26 HB2 -0.01 0.06 -0.05 -0.04 3.26 3.21 1wsoA19 HIS 26 HB3 -0.01 0.06 0.06 -0.04 3.20 3.27 1wsoA19 HIS 26 HD2 -0.00 0.05 0.01 -0.04 6.97 6.98 1wsoA19 HIS 26 HE1 -0.01 0.05 0.01 -0.04 7.75 7.76 1wsoA19 ALA 27 H -0.02 0.18 -0.55 -0.55 8.40 7.46 1wsoA19 ALA 27 HA 0.04 0.05 0.35 -0.75 4.34 4.03 1wsoA19 ALA 27 HB3 0.01 0.12 0.05 -0.04 1.41 1.54 1wsoA19 ALA 28 H -0.03 0.32 -0.34 -0.55 8.40 7.80 1wsoA19 ALA 28 HA 0.01 0.11 0.59 -0.75 4.34 4.30 1wsoA19 ALA 28 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 1wsoA19 GLY 29 H -0.02 0.27 -0.11 -0.55 8.43 8.03 1wsoA19 GLY 29 HA2 -0.01 0.07 0.47 -0.51 4.01 4.02 1wsoA19 GLY 29 HA3 0.00 0.02 0.32 -0.51 4.01 3.85 1wsoA19 ILE 30 H 0.02 0.52 -0.15 -0.55 8.25 8.10 1wsoA19 ILE 30 HA 0.01 0.30 0.63 -0.75 4.18 4.36 1wsoA19 ILE 30 HB 0.03 0.02 0.08 -0.04 1.89 1.98 1wsoA19 ILE 30 HG12 0.04 0.06 0.03 -0.04 1.49 1.59 1wsoA19 ILE 30 HG13 0.02 -0.05 -0.02 -0.04 1.21 1.11 1wsoA19 ILE 30 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.76 1wsoA19 ILE 30 HD13 0.00 0.00 -0.10 -0.04 0.88 0.75 1wsoA19 LEU 31 H 0.01 0.31 -0.12 -0.55 8.37 8.02 1wsoA19 LEU 31 HA 0.01 0.03 0.36 -0.75 4.35 3.99 1wsoA19 LEU 31 HB2 0.01 -0.07 0.10 -0.04 1.64 1.64 1wsoA19 LEU 31 HB3 0.02 0.20 0.24 -0.04 1.64 2.05 1wsoA19 LEU 31 HG 0.01 0.01 0.15 -0.04 1.64 1.77 1wsoA19 LEU 31 HD13 0.02 -0.02 -0.29 -0.04 0.93 0.59 1wsoA19 LEU 31 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1wsoA19 THR 32 H 0.01 0.19 -0.57 -0.55 8.28 7.36 1wsoA19 THR 32 HA 0.01 0.06 0.59 -0.75 4.39 4.29 1wsoA19 THR 32 HB 0.01 -0.01 0.09 -0.04 4.32 4.36 1wsoA19 THR 32 HG23 -0.00 -0.07 0.00 -0.04 1.22 1.11 1wsoA19 LEU 33 H 0.00 0.28 -0.32 -0.55 8.37 7.80 1wsoA19 LEU 33 HA 0.00 0.18 0.65 -0.75 4.35 4.43 1wsoA19 LEU 33 HB2 -0.00 -0.02 -0.05 -0.04 1.64 1.52 1wsoA19 LEU 33 HB3 0.00 -0.02 0.09 -0.04 1.64 1.67 1wsoA19 LEU 33 HG 0.00 0.07 -0.04 -0.04 1.64 1.63 1wsoA19 LEU 33 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1wsoA19 LEU 33 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.89