============================================================================= 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 9.515 4.790 -3.269 -99.200 -91.000 HIS 20 0.900 6.059 8.910 -0.820 -99.200 -91.000 HIS 25 0.900 2.486 18.669 3.159 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wsoA3 PRO 2 HA -0.07 -0.08 0.20 -0.51 4.44 3.98 1wsoA3 PRO 2 HB2 -0.10 0.06 -0.10 -0.04 2.28 2.10 1wsoA3 PRO 2 HB3 -0.04 -0.01 0.04 -0.04 2.02 1.97 1wsoA3 PRO 2 HG2 -0.16 -0.05 -0.02 -0.04 2.03 1.76 1wsoA3 PRO 2 HG3 0.01 0.00 -0.01 -0.04 2.03 2.00 1wsoA3 PRO 2 HD2 -0.02 -0.02 0.03 -0.04 3.68 3.63 1wsoA3 PRO 2 HD3 -0.00 0.01 0.02 -0.04 3.65 3.64 1wsoA3 LEU 3 H -0.08 0.09 0.08 -0.55 8.37 7.90 1wsoA3 LEU 3 HA -0.17 0.16 0.66 -0.75 4.35 4.25 1wsoA3 LEU 3 HB2 -0.04 0.02 0.10 -0.04 1.64 1.68 1wsoA3 LEU 3 HB3 -0.05 -0.03 0.09 -0.04 1.64 1.60 1wsoA3 LEU 3 HG -0.04 -0.08 -0.33 -0.04 1.64 1.14 1wsoA3 LEU 3 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1wsoA3 LEU 3 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1wsoA3 PRO 4 HA 0.05 0.06 0.51 -0.51 4.44 4.55 1wsoA3 PRO 4 HB2 0.11 -0.24 0.09 -0.04 2.28 2.20 1wsoA3 PRO 4 HB3 0.39 0.26 0.25 -0.04 2.02 2.88 1wsoA3 PRO 4 HG2 0.06 0.00 0.13 -0.04 2.03 2.18 1wsoA3 PRO 4 HG3 0.17 0.04 0.11 -0.04 2.03 2.31 1wsoA3 PRO 4 HD2 -0.01 0.12 0.23 -0.04 3.68 3.97 1wsoA3 PRO 4 HD3 -0.05 0.21 0.22 -0.04 3.65 3.99 1wsoA3 ASP 5 H 0.04 0.17 0.22 -0.55 8.40 8.28 1wsoA3 ASP 5 HA 0.01 0.21 0.58 -0.75 4.63 4.68 1wsoA3 ASP 5 HB2 0.02 -0.00 0.04 -0.04 2.71 2.73 1wsoA3 ASP 5 HB3 0.01 0.08 0.07 -0.04 2.70 2.83 1wsoA3 CYS 6 H 0.04 0.13 0.04 -0.55 8.50 8.17 1wsoA3 CYS 6 HA 0.01 0.07 0.33 -0.75 4.58 4.23 1wsoA3 CYS 6 HB2 0.03 0.08 -0.25 -0.04 2.97 2.79 1wsoA3 CYS 6 HB3 0.01 0.03 -0.14 -0.04 2.97 2.83 1wsoA3 CYS 7 H 0.04 0.01 -0.64 -0.55 8.50 7.36 1wsoA3 CYS 7 HA 0.02 0.11 0.43 -0.75 4.58 4.39 1wsoA3 CYS 7 HB2 0.05 -0.14 0.05 -0.04 2.97 2.89 1wsoA3 CYS 7 HB3 0.03 0.16 -0.07 -0.04 2.97 3.04 1wsoA3 ARG 8 H 0.01 0.25 -0.39 -0.55 8.46 7.78 1wsoA3 ARG 8 HA 0.01 0.11 0.57 -0.75 4.34 4.27 1wsoA3 ARG 8 HB2 0.00 -0.00 0.10 -0.04 1.90 1.95 1wsoA3 ARG 8 HB3 0.01 0.12 0.22 -0.04 1.80 2.10 1wsoA3 ARG 8 HG2 0.00 -0.01 -0.13 -0.04 1.67 1.49 1wsoA3 ARG 8 HG3 0.00 0.01 -0.03 -0.04 1.67 1.61 1wsoA3 ARG 8 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 1wsoA3 ARG 8 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1wsoA3 GLN 9 H 0.01 0.30 -0.03 -0.55 8.47 8.20 1wsoA3 GLN 9 HA 0.00 0.21 0.72 -0.75 4.36 4.54 1wsoA3 GLN 9 HB2 0.01 -0.10 -0.01 -0.04 2.15 2.01 1wsoA3 GLN 9 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1wsoA3 GLN 9 HG2 0.00 0.01 -0.17 -0.04 2.40 2.20 1wsoA3 GLN 9 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.31 1wsoA3 GLN 9 HE21 0.00 0.05 0.00 -0.04 6.97 6.99 1wsoA3 GLN 9 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1wsoA3 LYS 10 H 0.01 0.10 -0.40 -0.55 8.42 7.57 1wsoA3 LYS 10 HA 0.01 0.04 0.37 -0.75 4.32 3.98 1wsoA3 LYS 10 HB2 0.00 0.12 0.08 -0.04 1.87 2.03 1wsoA3 LYS 10 HB3 0.00 -0.08 0.13 -0.04 1.79 1.80 1wsoA3 LYS 10 HG2 0.01 0.15 -0.21 -0.04 1.46 1.37 1wsoA3 LYS 10 HG3 0.00 0.05 -0.42 -0.04 1.46 1.05 1wsoA3 LYS 10 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.60 1wsoA3 LYS 10 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 1wsoA3 LYS 10 HE2 0.00 0.13 0.03 -0.04 2.99 3.11 1wsoA3 LYS 10 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 1wsoA3 THR 11 H 0.01 0.14 -0.09 -0.55 8.28 7.79 1wsoA3 THR 11 HA 0.00 0.25 0.82 -0.75 4.39 4.71 1wsoA3 THR 11 HB 0.00 0.01 0.11 -0.04 4.32 4.41 1wsoA3 THR 11 HG23 0.01 -0.02 -0.22 -0.04 1.22 0.94 1wsoA3 CYS 12 H 0.00 0.24 -0.06 -0.55 8.50 8.14 1wsoA3 CYS 12 HA -0.00 0.11 0.29 -0.75 4.58 4.23 1wsoA3 CYS 12 HB2 0.00 -0.02 0.05 -0.04 2.97 2.96 1wsoA3 CYS 12 HB3 0.00 0.14 0.23 -0.04 2.97 3.31 1wsoA3 SER 13 H -0.01 0.17 0.10 -0.55 8.46 8.18 1wsoA3 SER 13 HA -0.01 0.12 0.43 -0.75 4.49 4.27 1wsoA3 SER 13 HB2 -0.02 0.13 0.10 -0.04 3.95 4.12 1wsoA3 SER 13 HB3 -0.04 0.01 0.07 -0.04 3.93 3.93 1wsoA3 CYS 14 H -0.02 0.23 0.20 -0.55 8.50 8.37 1wsoA3 CYS 14 HA 0.05 0.03 0.61 -0.75 4.58 4.52 1wsoA3 CYS 14 HB2 0.04 0.08 0.05 -0.04 2.97 3.09 1wsoA3 CYS 14 HB3 0.10 0.01 0.14 -0.04 2.97 3.18 1wsoA3 ARG 15 H -0.11 0.12 0.01 -0.55 8.46 7.92 1wsoA3 ARG 15 HA -0.71 0.14 0.45 -0.75 4.34 3.47 1wsoA3 ARG 15 HB2 -0.15 0.05 0.11 -0.04 1.90 1.87 1wsoA3 ARG 15 HB3 -0.14 0.03 -0.00 -0.04 1.80 1.65 1wsoA3 ARG 15 HG2 -0.17 -0.00 0.03 -0.04 1.67 1.48 1wsoA3 ARG 15 HG3 -0.29 -0.01 0.12 -0.04 1.67 1.45 1wsoA3 ARG 15 HD2 -0.09 0.01 0.02 -0.04 3.22 3.13 1wsoA3 ARG 15 HD3 -0.08 0.03 -0.01 -0.04 3.22 3.13 1wsoA3 LEU 16 H -0.14 0.11 -1.11 -0.55 8.37 6.68 1wsoA3 LEU 16 HA -0.09 0.08 0.30 -0.75 4.35 3.89 1wsoA3 LEU 16 HB2 -0.02 0.03 0.05 -0.04 1.64 1.66 1wsoA3 LEU 16 HB3 -0.03 0.22 0.01 -0.04 1.64 1.80 1wsoA3 LEU 16 HG 0.03 0.02 -0.45 -0.04 1.64 1.20 1wsoA3 LEU 16 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 1wsoA3 LEU 16 HD23 0.08 -0.03 0.04 -0.04 0.89 0.94 1wsoA3 TYR 17 H -0.20 0.29 -0.30 -0.55 8.29 7.53 1wsoA3 TYR 17 HA -0.02 0.09 0.43 -0.75 4.56 4.31 1wsoA3 TYR 17 HB2 -0.30 0.06 0.01 -0.04 3.06 2.79 1wsoA3 TYR 17 HB3 -0.10 -0.04 0.08 -0.04 2.98 2.89 1wsoA3 TYR 17 HD2 -0.22 -0.06 -0.16 -0.04 7.15 6.67 1wsoA3 TYR 17 HE2 -0.07 -0.04 -0.02 -0.04 6.85 6.68 1wsoA3 GLU 18 H -0.95 0.15 -0.25 -0.55 8.60 7.00 1wsoA3 GLU 18 HA 0.12 0.07 0.33 -0.75 4.29 4.06 1wsoA3 GLU 18 HB2 -0.52 -0.00 0.17 -0.04 2.09 1.70 1wsoA3 GLU 18 HB3 -0.13 0.04 -0.07 -0.04 1.99 1.79 1wsoA3 GLU 18 HG2 0.15 0.01 0.01 -0.04 2.34 2.47 1wsoA3 GLU 18 HG3 -0.06 -0.00 0.02 -0.04 2.34 2.26 1wsoA3 LEU 19 H -0.11 0.30 -0.44 -0.55 8.37 7.58 1wsoA3 LEU 19 HA -0.01 0.05 0.35 -0.75 4.35 3.98 1wsoA3 LEU 19 HB2 -0.02 0.32 0.17 -0.04 1.64 2.07 1wsoA3 LEU 19 HB3 -0.00 0.01 -0.03 -0.04 1.64 1.58 1wsoA3 LEU 19 HG -0.03 -0.01 0.01 -0.04 1.64 1.58 1wsoA3 LEU 19 HD13 -0.02 -0.00 -0.00 -0.04 0.93 0.86 1wsoA3 LEU 19 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.71 1wsoA3 LEU 20 H 0.07 0.30 -0.14 -0.55 8.37 8.06 1wsoA3 LEU 20 HA 0.06 0.10 0.47 -0.75 4.35 4.22 1wsoA3 LEU 20 HB2 0.16 0.05 0.03 -0.04 1.64 1.84 1wsoA3 LEU 20 HB3 0.08 0.05 0.04 -0.04 1.64 1.77 1wsoA3 LEU 20 HG 0.05 -0.07 0.01 -0.04 1.64 1.59 1wsoA3 LEU 20 HD13 0.08 0.02 0.03 -0.04 0.93 1.02 1wsoA3 LEU 20 HD23 0.04 0.00 -0.03 -0.04 0.89 0.87 1wsoA3 HIS 21 H 0.26 0.58 -0.12 -0.55 8.41 8.58 1wsoA3 HIS 21 HA 0.07 -0.01 0.34 -0.75 4.63 4.27 1wsoA3 HIS 21 HB2 0.17 0.06 0.06 -0.04 3.26 3.52 1wsoA3 HIS 21 HB3 0.11 -0.01 -0.01 -0.04 3.20 3.24 1wsoA3 HIS 21 HD2 0.10 -0.02 -0.01 -0.04 6.97 6.99 1wsoA3 HIS 21 HE1 -0.03 0.04 -0.01 -0.04 7.75 7.70 1wsoA3 GLY 22 H 0.11 0.22 -0.72 -0.55 8.43 7.49 1wsoA3 GLY 22 HA2 0.06 0.16 0.92 -0.51 4.01 4.63 1wsoA3 GLY 22 HA3 0.05 0.06 0.26 -0.51 4.01 3.87 1wsoA3 ALA 23 H 0.04 0.52 0.09 -0.55 8.40 8.50 1wsoA3 ALA 23 HA 0.01 0.10 0.64 -0.75 4.34 4.33 1wsoA3 ALA 23 HB3 0.01 0.02 0.16 -0.04 1.41 1.56 1wsoA3 GLY 24 H 0.03 0.12 -0.69 -0.55 8.43 7.34 1wsoA3 GLY 24 HA2 -0.01 -0.06 0.30 -0.51 4.01 3.73 1wsoA3 GLY 24 HA3 0.01 0.10 0.66 -0.51 4.01 4.28 1wsoA3 ASN 25 H 0.03 0.20 0.09 -0.55 8.53 8.29 1wsoA3 ASN 25 HA -0.06 0.16 0.53 -0.75 4.76 4.63 1wsoA3 ASN 25 HB2 -0.10 0.23 0.19 -0.04 2.88 3.15 1wsoA3 ASN 25 HB3 0.05 -0.01 0.15 -0.04 2.79 2.94 1wsoA3 ASN 25 HD21 0.11 -0.03 -0.21 -0.04 7.03 6.86 1wsoA3 ASN 25 HD22 -0.09 0.02 -0.11 -0.04 7.74 7.52 1wsoA3 HIS 26 H 0.19 0.13 -0.05 -0.55 8.41 8.14 1wsoA3 HIS 26 HA -0.03 0.10 0.42 -0.75 4.63 4.36 1wsoA3 HIS 26 HB2 -0.01 0.01 0.05 -0.04 3.26 3.27 1wsoA3 HIS 26 HB3 -0.01 0.05 0.00 -0.04 3.20 3.19 1wsoA3 HIS 26 HD2 -0.03 -0.10 -0.00 -0.04 6.97 6.79 1wsoA3 HIS 26 HE1 -0.01 0.03 0.00 -0.04 7.75 7.73 1wsoA3 ALA 27 H 0.07 0.17 -0.54 -0.55 8.40 7.55 1wsoA3 ALA 27 HA 0.04 0.06 0.35 -0.75 4.34 4.04 1wsoA3 ALA 27 HB3 0.03 0.08 0.04 -0.04 1.41 1.52 1wsoA3 ALA 28 H 0.02 0.30 -0.37 -0.55 8.40 7.80 1wsoA3 ALA 28 HA 0.02 0.12 0.59 -0.75 4.34 4.31 1wsoA3 ALA 28 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 1wsoA3 GLY 29 H -0.03 0.27 -0.12 -0.55 8.43 8.01 1wsoA3 GLY 29 HA2 -0.04 0.08 0.46 -0.51 4.01 4.00 1wsoA3 GLY 29 HA3 -0.09 0.03 0.32 -0.51 4.01 3.76 1wsoA3 ILE 30 H -0.01 0.54 -0.15 -0.55 8.25 8.08 1wsoA3 ILE 30 HA -0.02 0.13 0.62 -0.75 4.18 4.16 1wsoA3 ILE 30 HB 0.01 0.05 0.09 -0.04 1.89 2.01 1wsoA3 ILE 30 HG12 -0.03 -0.04 -0.03 -0.04 1.49 1.35 1wsoA3 ILE 30 HG13 0.03 -0.04 -0.03 -0.04 1.21 1.13 1wsoA3 ILE 30 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.76 1wsoA3 ILE 30 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.82 1wsoA3 LEU 31 H 0.01 0.30 -0.12 -0.55 8.37 8.01 1wsoA3 LEU 31 HA 0.01 0.03 0.36 -0.75 4.35 3.99 1wsoA3 LEU 31 HB2 0.01 -0.06 0.10 -0.04 1.64 1.65 1wsoA3 LEU 31 HB3 0.01 0.20 0.23 -0.04 1.64 2.05 1wsoA3 LEU 31 HG 0.01 -0.00 0.15 -0.04 1.64 1.76 1wsoA3 LEU 31 HD13 0.01 -0.02 -0.30 -0.04 0.93 0.59 1wsoA3 LEU 31 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.81 1wsoA3 THR 32 H -0.00 0.18 -0.58 -0.55 8.28 7.33 1wsoA3 THR 32 HA 0.00 0.08 0.59 -0.75 4.39 4.30 1wsoA3 THR 32 HB 0.00 -0.00 0.08 -0.04 4.32 4.36 1wsoA3 THR 32 HG23 -0.01 -0.08 -0.00 -0.04 1.22 1.09 1wsoA3 LEU 33 H -0.01 0.25 -0.32 -0.55 8.37 7.74 1wsoA3 LEU 33 HA -0.02 0.06 0.22 -0.75 4.35 3.86 1wsoA3 LEU 33 HB2 -0.01 0.09 -0.58 -0.04 1.64 1.10 1wsoA3 LEU 33 HB3 -0.01 0.03 0.20 -0.04 1.64 1.82 1wsoA3 LEU 33 HG -0.01 0.01 0.03 -0.04 1.64 1.63 1wsoA3 LEU 33 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.85 1wsoA3 LEU 33 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.86