============================================================================= 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 9.470 4.855 -3.308 -99.200 -91.000 HIS 20 0.900 5.947 8.890 -0.875 -99.200 -91.000 HIS 25 0.900 1.166 17.408 3.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wsoA1 PRO 2 HA -0.06 -0.09 0.20 -0.51 4.44 3.98 1wsoA1 PRO 2 HB2 -0.07 0.08 -0.07 -0.04 2.28 2.18 1wsoA1 PRO 2 HB3 -0.04 -0.01 0.04 -0.04 2.02 1.97 1wsoA1 PRO 2 HG2 -0.08 -0.03 -0.02 -0.04 2.03 1.85 1wsoA1 PRO 2 HG3 -0.01 0.01 -0.00 -0.04 2.03 1.99 1wsoA1 PRO 2 HD2 0.00 -0.03 0.03 -0.04 3.68 3.65 1wsoA1 PRO 2 HD3 -0.00 0.01 0.03 -0.04 3.65 3.64 1wsoA1 LEU 3 H -0.08 0.07 0.07 -0.55 8.37 7.88 1wsoA1 LEU 3 HA -0.18 0.12 0.54 -0.75 4.35 4.08 1wsoA1 LEU 3 HB2 -0.05 0.00 0.11 -0.04 1.64 1.67 1wsoA1 LEU 3 HB3 -0.05 -0.04 0.11 -0.04 1.64 1.62 1wsoA1 LEU 3 HG -0.02 0.20 -0.27 -0.04 1.64 1.51 1wsoA1 LEU 3 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1wsoA1 LEU 3 HD23 -0.03 -0.03 -0.15 -0.04 0.89 0.64 1wsoA1 PRO 4 HA 0.03 0.07 0.51 -0.51 4.44 4.54 1wsoA1 PRO 4 HB2 0.11 -0.23 0.09 -0.04 2.28 2.20 1wsoA1 PRO 4 HB3 0.39 0.23 0.25 -0.04 2.02 2.85 1wsoA1 PRO 4 HG2 0.06 0.01 0.13 -0.04 2.03 2.18 1wsoA1 PRO 4 HG3 0.18 0.04 0.10 -0.04 2.03 2.31 1wsoA1 PRO 4 HD2 -0.02 0.12 0.22 -0.04 3.68 3.96 1wsoA1 PRO 4 HD3 -0.05 0.19 0.21 -0.04 3.65 3.95 1wsoA1 ASP 5 H 0.03 0.17 0.22 -0.55 8.40 8.28 1wsoA1 ASP 5 HA 0.01 0.21 0.57 -0.75 4.63 4.67 1wsoA1 ASP 5 HB2 0.02 -0.00 0.04 -0.04 2.71 2.72 1wsoA1 ASP 5 HB3 0.01 0.08 0.07 -0.04 2.70 2.82 1wsoA1 CYS 6 H 0.04 0.14 0.05 -0.55 8.50 8.17 1wsoA1 CYS 6 HA 0.01 0.06 0.33 -0.75 4.58 4.23 1wsoA1 CYS 6 HB2 0.03 0.10 -0.23 -0.04 2.97 2.82 1wsoA1 CYS 6 HB3 0.01 0.02 -0.13 -0.04 2.97 2.83 1wsoA1 CYS 7 H 0.04 0.02 -0.64 -0.55 8.50 7.37 1wsoA1 CYS 7 HA 0.02 0.11 0.43 -0.75 4.58 4.39 1wsoA1 CYS 7 HB2 0.05 -0.14 0.05 -0.04 2.97 2.88 1wsoA1 CYS 7 HB3 0.03 0.16 -0.07 -0.04 2.97 3.04 1wsoA1 ARG 8 H 0.01 0.24 -0.39 -0.55 8.46 7.77 1wsoA1 ARG 8 HA 0.01 0.11 0.57 -0.75 4.34 4.27 1wsoA1 ARG 8 HB2 0.01 0.10 0.23 -0.04 1.90 2.20 1wsoA1 ARG 8 HB3 0.00 -0.00 -0.01 -0.04 1.80 1.75 1wsoA1 ARG 8 HG2 0.00 -0.02 -0.00 -0.04 1.67 1.61 1wsoA1 ARG 8 HG3 -0.00 0.05 0.02 -0.04 1.67 1.70 1wsoA1 ARG 8 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 1wsoA1 ARG 8 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 1wsoA1 GLN 9 H 0.01 0.31 -0.03 -0.55 8.47 8.22 1wsoA1 GLN 9 HA 0.00 0.21 0.72 -0.75 4.36 4.54 1wsoA1 GLN 9 HB2 0.01 -0.10 -0.01 -0.04 2.15 2.01 1wsoA1 GLN 9 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1wsoA1 GLN 9 HG2 0.00 0.01 -0.17 -0.04 2.40 2.20 1wsoA1 GLN 9 HG3 0.01 -0.00 -0.03 -0.04 2.39 2.32 1wsoA1 GLN 9 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1wsoA1 GLN 9 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1wsoA1 LYS 10 H 0.01 0.09 -0.41 -0.55 8.42 7.56 1wsoA1 LYS 10 HA 0.01 0.04 0.37 -0.75 4.32 3.98 1wsoA1 LYS 10 HB2 0.00 0.16 -0.16 -0.04 1.87 1.83 1wsoA1 LYS 10 HB3 0.00 -0.07 0.18 -0.04 1.79 1.86 1wsoA1 LYS 10 HG2 0.01 -0.04 0.02 -0.04 1.46 1.40 1wsoA1 LYS 10 HG3 0.01 0.10 -0.28 -0.04 1.46 1.23 1wsoA1 LYS 10 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 1wsoA1 LYS 10 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1wsoA1 LYS 10 HE2 0.00 0.08 -0.11 -0.04 2.99 2.92 1wsoA1 LYS 10 HE3 0.00 0.03 -0.10 -0.04 2.99 2.88 1wsoA1 THR 11 H 0.01 0.14 -0.09 -0.55 8.28 7.79 1wsoA1 THR 11 HA 0.00 0.25 0.82 -0.75 4.39 4.71 1wsoA1 THR 11 HB 0.00 0.01 0.11 -0.04 4.32 4.40 1wsoA1 THR 11 HG23 0.01 -0.02 -0.22 -0.04 1.22 0.94 1wsoA1 CYS 12 H 0.01 0.24 -0.05 -0.55 8.50 8.14 1wsoA1 CYS 12 HA 0.00 0.11 0.30 -0.75 4.58 4.23 1wsoA1 CYS 12 HB2 0.00 -0.02 0.05 -0.04 2.97 2.96 1wsoA1 CYS 12 HB3 0.00 0.14 0.23 -0.04 2.97 3.30 1wsoA1 SER 13 H -0.01 0.17 0.11 -0.55 8.46 8.18 1wsoA1 SER 13 HA -0.01 0.12 0.42 -0.75 4.49 4.27 1wsoA1 SER 13 HB2 -0.02 0.11 0.13 -0.04 3.95 4.12 1wsoA1 SER 13 HB3 -0.04 -0.08 -0.03 -0.04 3.93 3.73 1wsoA1 CYS 14 H -0.02 0.22 0.20 -0.55 8.50 8.35 1wsoA1 CYS 14 HA 0.05 0.06 0.66 -0.75 4.58 4.60 1wsoA1 CYS 14 HB2 0.04 0.07 0.05 -0.04 2.97 3.09 1wsoA1 CYS 14 HB3 0.10 0.01 0.13 -0.04 2.97 3.17 1wsoA1 ARG 15 H -0.11 0.12 0.05 -0.55 8.46 7.96 1wsoA1 ARG 15 HA -0.67 0.14 0.46 -0.75 4.34 3.51 1wsoA1 ARG 15 HB2 -0.15 0.05 0.11 -0.04 1.90 1.88 1wsoA1 ARG 15 HB3 -0.14 0.04 0.01 -0.04 1.80 1.66 1wsoA1 ARG 15 HG2 -0.16 0.02 0.01 -0.04 1.67 1.50 1wsoA1 ARG 15 HG3 -0.30 -0.04 0.14 -0.04 1.67 1.43 1wsoA1 ARG 15 HD2 -0.10 0.03 0.02 -0.04 3.22 3.13 1wsoA1 ARG 15 HD3 -0.08 0.02 0.01 -0.04 3.22 3.13 1wsoA1 LEU 16 H -0.14 0.08 -1.11 -0.55 8.37 6.66 1wsoA1 LEU 16 HA -0.08 0.08 0.30 -0.75 4.35 3.89 1wsoA1 LEU 16 HB2 -0.02 0.04 0.04 -0.04 1.64 1.66 1wsoA1 LEU 16 HB3 -0.03 0.15 -0.03 -0.04 1.64 1.69 1wsoA1 LEU 16 HG 0.04 0.02 -0.46 -0.04 1.64 1.20 1wsoA1 LEU 16 HD13 0.02 0.00 -0.03 -0.04 0.93 0.89 1wsoA1 LEU 16 HD23 0.08 -0.03 0.03 -0.04 0.89 0.93 1wsoA1 TYR 17 H -0.19 0.30 -0.29 -0.55 8.29 7.56 1wsoA1 TYR 17 HA -0.02 0.10 0.44 -0.75 4.56 4.33 1wsoA1 TYR 17 HB2 -0.30 0.07 0.02 -0.04 3.06 2.81 1wsoA1 TYR 17 HB3 -0.10 -0.03 0.09 -0.04 2.98 2.90 1wsoA1 TYR 17 HD2 -0.22 -0.05 -0.16 -0.04 7.15 6.67 1wsoA1 TYR 17 HE2 -0.07 -0.04 -0.02 -0.04 6.85 6.68 1wsoA1 GLU 18 H -0.98 0.14 -0.25 -0.55 8.60 6.97 1wsoA1 GLU 18 HA 0.10 0.07 0.34 -0.75 4.29 4.04 1wsoA1 GLU 18 HB2 -0.57 -0.04 0.16 -0.04 2.09 1.60 1wsoA1 GLU 18 HB3 -0.15 0.05 -0.06 -0.04 1.99 1.79 1wsoA1 GLU 18 HG2 0.04 0.00 0.02 -0.04 2.34 2.37 1wsoA1 GLU 18 HG3 -0.05 0.02 0.00 -0.04 2.34 2.27 1wsoA1 LEU 19 H -0.11 0.31 -0.44 -0.55 8.37 7.59 1wsoA1 LEU 19 HA -0.01 0.05 0.35 -0.75 4.35 3.98 1wsoA1 LEU 19 HB2 -0.02 0.31 0.16 -0.04 1.64 2.05 1wsoA1 LEU 19 HB3 -0.00 0.01 -0.03 -0.04 1.64 1.58 1wsoA1 LEU 19 HG -0.03 -0.01 0.01 -0.04 1.64 1.57 1wsoA1 LEU 19 HD13 -0.08 0.00 -0.04 -0.04 0.93 0.77 1wsoA1 LEU 19 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.83 1wsoA1 LEU 20 H 0.07 0.31 -0.15 -0.55 8.37 8.05 1wsoA1 LEU 20 HA 0.05 0.10 0.46 -0.75 4.35 4.21 1wsoA1 LEU 20 HB2 0.16 0.06 0.01 -0.04 1.64 1.82 1wsoA1 LEU 20 HB3 0.07 0.05 0.02 -0.04 1.64 1.74 1wsoA1 LEU 20 HG 0.05 -0.07 0.01 -0.04 1.64 1.59 1wsoA1 LEU 20 HD13 0.09 0.00 0.04 -0.04 0.93 1.02 1wsoA1 LEU 20 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 1wsoA1 HIS 21 H 0.25 0.59 -0.12 -0.55 8.41 8.59 1wsoA1 HIS 21 HA 0.06 -0.03 0.39 -0.75 4.63 4.29 1wsoA1 HIS 21 HB2 0.17 0.07 0.07 -0.04 3.26 3.53 1wsoA1 HIS 21 HB3 0.10 -0.01 -0.00 -0.04 3.20 3.24 1wsoA1 HIS 21 HD2 0.10 -0.02 -0.01 -0.04 6.97 7.00 1wsoA1 HIS 21 HE1 -0.02 0.04 -0.01 -0.04 7.75 7.72 1wsoA1 GLY 22 H 0.10 0.22 -0.72 -0.55 8.43 7.48 1wsoA1 GLY 22 HA2 0.04 0.15 0.91 -0.51 4.01 4.61 1wsoA1 GLY 22 HA3 0.04 0.07 0.27 -0.51 4.01 3.89 1wsoA1 ALA 23 H 0.04 0.48 0.07 -0.55 8.40 8.44 1wsoA1 ALA 23 HA 0.01 0.11 0.65 -0.75 4.34 4.35 1wsoA1 ALA 23 HB3 0.01 -0.01 0.15 -0.04 1.41 1.53 1wsoA1 GLY 24 H 0.02 0.10 -0.65 -0.55 8.43 7.36 1wsoA1 GLY 24 HA2 0.00 -0.05 0.28 -0.51 4.01 3.74 1wsoA1 GLY 24 HA3 0.02 0.12 0.70 -0.51 4.01 4.34 1wsoA1 ASN 25 H -0.03 0.20 0.06 -0.55 8.53 8.22 1wsoA1 ASN 25 HA -0.09 0.13 0.42 -0.75 4.76 4.46 1wsoA1 ASN 25 HB2 -0.39 -0.00 0.16 -0.04 2.88 2.60 1wsoA1 ASN 25 HB3 -0.10 0.31 0.23 -0.04 2.79 3.19 1wsoA1 ASN 25 HD21 -0.12 0.00 0.11 -0.04 7.03 6.98 1wsoA1 ASN 25 HD22 -0.23 0.02 0.01 -0.04 7.74 7.50 1wsoA1 HIS 26 H 0.05 0.13 -0.07 -0.55 8.41 7.98 1wsoA1 HIS 26 HA -0.04 0.10 0.42 -0.75 4.63 4.34 1wsoA1 HIS 26 HB2 -0.02 0.00 0.09 -0.04 3.26 3.29 1wsoA1 HIS 26 HB3 -0.02 0.06 -0.08 -0.04 3.20 3.12 1wsoA1 HIS 26 HD2 -0.04 -0.01 -0.03 -0.04 6.97 6.84 1wsoA1 HIS 26 HE1 -0.01 0.03 -0.00 -0.04 7.75 7.72 1wsoA1 ALA 27 H 0.06 0.16 -0.56 -0.55 8.40 7.52 1wsoA1 ALA 27 HA 0.02 0.05 0.35 -0.75 4.34 4.02 1wsoA1 ALA 27 HB3 0.03 0.04 0.05 -0.04 1.41 1.48 1wsoA1 ALA 28 H 0.02 0.32 -0.35 -0.55 8.40 7.84 1wsoA1 ALA 28 HA 0.02 0.12 0.60 -0.75 4.34 4.32 1wsoA1 ALA 28 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 1wsoA1 GLY 29 H -0.00 0.27 -0.12 -0.55 8.43 8.03 1wsoA1 GLY 29 HA2 -0.02 0.10 0.46 -0.51 4.01 4.04 1wsoA1 GLY 29 HA3 -0.03 0.02 0.32 -0.51 4.01 3.81 1wsoA1 ILE 30 H -0.05 0.55 -0.15 -0.55 8.25 8.05 1wsoA1 ILE 30 HA -0.07 0.10 0.62 -0.75 4.18 4.08 1wsoA1 ILE 30 HB -0.05 0.07 0.10 -0.04 1.89 1.96 1wsoA1 ILE 30 HG12 -0.15 -0.04 -0.03 -0.04 1.49 1.24 1wsoA1 ILE 30 HG13 -0.13 -0.01 -0.00 -0.04 1.21 1.03 1wsoA1 ILE 30 HG23 -0.04 -0.00 -0.15 -0.04 0.93 0.70 1wsoA1 ILE 30 HD13 -0.31 0.05 -0.16 -0.04 0.88 0.41 1wsoA1 LEU 31 H -0.01 0.30 -0.12 -0.55 8.37 7.99 1wsoA1 LEU 31 HA -0.01 0.02 0.36 -0.75 4.35 3.97 1wsoA1 LEU 31 HB2 0.00 -0.07 0.10 -0.04 1.64 1.64 1wsoA1 LEU 31 HB3 0.00 0.19 0.24 -0.04 1.64 2.03 1wsoA1 LEU 31 HG 0.01 0.00 0.15 -0.04 1.64 1.76 1wsoA1 LEU 31 HD13 0.01 -0.01 -0.30 -0.04 0.93 0.58 1wsoA1 LEU 31 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1wsoA1 THR 32 H -0.01 0.16 -0.57 -0.55 8.28 7.30 1wsoA1 THR 32 HA 0.00 0.04 0.58 -0.75 4.39 4.26 1wsoA1 THR 32 HB 0.01 -0.05 0.09 -0.04 4.32 4.32 1wsoA1 THR 32 HG23 -0.00 -0.07 0.00 -0.04 1.22 1.11 1wsoA1 LEU 33 H -0.02 0.16 -0.31 -0.55 8.37 7.65 1wsoA1 LEU 33 HA -0.03 0.06 0.22 -0.75 4.35 3.86 1wsoA1 LEU 33 HB2 -0.02 0.17 -0.34 -0.04 1.64 1.41 1wsoA1 LEU 33 HB3 -0.01 0.06 0.04 -0.04 1.64 1.69 1wsoA1 LEU 33 HG -0.02 -0.05 0.06 -0.04 1.64 1.59 1wsoA1 LEU 33 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 1wsoA1 LEU 33 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84