============================================================================= 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 9.565 5.054 -3.374 -99.200 -91.000 HIS 20 0.900 5.975 9.118 -1.122 -99.200 -91.000 HIS 25 0.900 2.494 18.577 3.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wsoA12 PRO 2 HA -0.07 -0.09 0.20 -0.51 4.44 3.98 1wsoA12 PRO 2 HB2 -0.08 0.07 -0.08 -0.04 2.28 2.14 1wsoA12 PRO 2 HB3 -0.04 -0.01 0.04 -0.04 2.02 1.97 1wsoA12 PRO 2 HG2 -0.10 -0.04 -0.02 -0.04 2.03 1.84 1wsoA12 PRO 2 HG3 0.00 0.01 -0.00 -0.04 2.03 2.00 1wsoA12 PRO 2 HD2 0.00 -0.02 0.03 -0.04 3.68 3.65 1wsoA12 PRO 2 HD3 -0.00 0.01 0.03 -0.04 3.65 3.64 1wsoA12 LEU 3 H -0.08 0.08 0.07 -0.55 8.37 7.89 1wsoA12 LEU 3 HA -0.21 0.16 0.67 -0.75 4.35 4.22 1wsoA12 LEU 3 HB2 -0.05 0.01 0.11 -0.04 1.64 1.66 1wsoA12 LEU 3 HB3 -0.06 -0.04 0.09 -0.04 1.64 1.60 1wsoA12 LEU 3 HG -0.02 0.19 -0.26 -0.04 1.64 1.51 1wsoA12 LEU 3 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1wsoA12 LEU 3 HD23 -0.03 -0.03 -0.14 -0.04 0.89 0.64 1wsoA12 PRO 4 HA 0.06 0.07 0.51 -0.51 4.44 4.57 1wsoA12 PRO 4 HB2 0.11 -0.23 0.09 -0.04 2.28 2.21 1wsoA12 PRO 4 HB3 0.38 0.26 0.26 -0.04 2.02 2.88 1wsoA12 PRO 4 HG2 0.06 0.01 0.13 -0.04 2.03 2.18 1wsoA12 PRO 4 HG3 0.18 0.04 0.10 -0.04 2.03 2.32 1wsoA12 PRO 4 HD2 -0.02 0.12 0.22 -0.04 3.68 3.97 1wsoA12 PRO 4 HD3 -0.05 0.20 0.21 -0.04 3.65 3.96 1wsoA12 ASP 5 H 0.04 0.17 0.23 -0.55 8.40 8.29 1wsoA12 ASP 5 HA 0.01 0.21 0.59 -0.75 4.63 4.68 1wsoA12 ASP 5 HB2 0.02 -0.01 0.04 -0.04 2.71 2.73 1wsoA12 ASP 5 HB3 0.01 0.08 0.08 -0.04 2.70 2.83 1wsoA12 CYS 6 H 0.03 0.14 0.05 -0.55 8.50 8.18 1wsoA12 CYS 6 HA 0.01 0.05 0.36 -0.75 4.58 4.25 1wsoA12 CYS 6 HB2 0.02 0.16 -0.41 -0.04 2.97 2.69 1wsoA12 CYS 6 HB3 0.01 -0.17 0.05 -0.04 2.97 2.82 1wsoA12 CYS 7 H 0.03 0.01 -0.63 -0.55 8.50 7.37 1wsoA12 CYS 7 HA 0.02 0.11 0.43 -0.75 4.58 4.39 1wsoA12 CYS 7 HB2 0.05 -0.15 0.05 -0.04 2.97 2.88 1wsoA12 CYS 7 HB3 0.03 0.16 -0.07 -0.04 2.97 3.04 1wsoA12 ARG 8 H 0.01 0.24 -0.39 -0.55 8.46 7.77 1wsoA12 ARG 8 HA 0.01 0.12 0.57 -0.75 4.34 4.27 1wsoA12 ARG 8 HB2 0.00 -0.00 0.10 -0.04 1.90 1.96 1wsoA12 ARG 8 HB3 0.00 0.11 0.22 -0.04 1.80 2.10 1wsoA12 ARG 8 HG2 0.00 -0.00 -0.19 -0.04 1.67 1.43 1wsoA12 ARG 8 HG3 0.00 0.00 0.01 -0.04 1.67 1.65 1wsoA12 ARG 8 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1wsoA12 ARG 8 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 1wsoA12 GLN 9 H 0.01 0.31 -0.02 -0.55 8.47 8.22 1wsoA12 GLN 9 HA 0.00 0.21 0.73 -0.75 4.36 4.55 1wsoA12 GLN 9 HB2 0.01 -0.11 -0.00 -0.04 2.15 2.00 1wsoA12 GLN 9 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1wsoA12 GLN 9 HG2 0.00 0.01 -0.17 -0.04 2.40 2.20 1wsoA12 GLN 9 HG3 0.01 -0.00 -0.03 -0.04 2.39 2.33 1wsoA12 GLN 9 HE21 0.00 0.01 -0.05 -0.04 6.97 6.89 1wsoA12 GLN 9 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 1wsoA12 LYS 10 H 0.01 0.09 -0.40 -0.55 8.42 7.56 1wsoA12 LYS 10 HA 0.01 0.04 0.36 -0.75 4.32 3.97 1wsoA12 LYS 10 HB2 0.00 0.14 0.00 -0.04 1.87 1.98 1wsoA12 LYS 10 HB3 0.00 -0.08 0.14 -0.04 1.79 1.81 1wsoA12 LYS 10 HG2 0.00 0.01 -0.03 -0.04 1.46 1.40 1wsoA12 LYS 10 HG3 0.00 0.03 -0.48 -0.04 1.46 0.98 1wsoA12 LYS 10 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.58 1wsoA12 LYS 10 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1wsoA12 LYS 10 HE2 0.00 0.09 -0.17 -0.04 2.99 2.87 1wsoA12 LYS 10 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 1wsoA12 THR 11 H 0.01 0.10 -0.07 -0.55 8.28 7.77 1wsoA12 THR 11 HA 0.00 0.25 0.84 -0.75 4.39 4.73 1wsoA12 THR 11 HB 0.00 0.01 0.08 -0.04 4.32 4.38 1wsoA12 THR 11 HG23 0.00 -0.02 -0.23 -0.04 1.22 0.94 1wsoA12 CYS 12 H 0.01 0.18 0.07 -0.55 8.50 8.20 1wsoA12 CYS 12 HA -0.00 0.16 0.43 -0.75 4.58 4.41 1wsoA12 CYS 12 HB2 0.00 0.08 0.15 -0.04 2.97 3.16 1wsoA12 CYS 12 HB3 0.01 -0.04 -0.33 -0.04 2.97 2.57 1wsoA12 SER 13 H -0.01 0.17 0.11 -0.55 8.46 8.18 1wsoA12 SER 13 HA -0.01 0.12 0.40 -0.75 4.49 4.25 1wsoA12 SER 13 HB2 -0.05 -0.11 -0.05 -0.04 3.95 3.70 1wsoA12 SER 13 HB3 -0.03 0.06 0.09 -0.04 3.93 4.01 1wsoA12 CYS 14 H -0.02 0.22 0.20 -0.55 8.50 8.35 1wsoA12 CYS 14 HA 0.05 0.04 0.67 -0.75 4.58 4.59 1wsoA12 CYS 14 HB2 0.03 0.07 0.05 -0.04 2.97 3.09 1wsoA12 CYS 14 HB3 0.09 0.02 0.14 -0.04 2.97 3.18 1wsoA12 ARG 15 H -0.11 0.12 0.05 -0.55 8.46 7.97 1wsoA12 ARG 15 HA -0.69 0.14 0.45 -0.75 4.34 3.49 1wsoA12 ARG 15 HB2 -0.15 0.05 0.12 -0.04 1.90 1.87 1wsoA12 ARG 15 HB3 -0.15 0.04 -0.00 -0.04 1.80 1.65 1wsoA12 ARG 15 HG2 -0.19 -0.03 0.06 -0.04 1.67 1.47 1wsoA12 ARG 15 HG3 -0.27 0.02 0.10 -0.04 1.67 1.48 1wsoA12 ARG 15 HD2 -0.08 0.01 0.02 -0.04 3.22 3.12 1wsoA12 ARG 15 HD3 -0.08 0.03 -0.01 -0.04 3.22 3.12 1wsoA12 LEU 16 H -0.14 0.07 -1.12 -0.55 8.37 6.63 1wsoA12 LEU 16 HA -0.09 0.08 0.30 -0.75 4.35 3.89 1wsoA12 LEU 16 HB2 -0.02 0.03 0.04 -0.04 1.64 1.65 1wsoA12 LEU 16 HB3 -0.03 0.15 -0.03 -0.04 1.64 1.68 1wsoA12 LEU 16 HG 0.03 0.03 -0.45 -0.04 1.64 1.20 1wsoA12 LEU 16 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 1wsoA12 LEU 16 HD23 0.08 -0.04 0.03 -0.04 0.89 0.92 1wsoA12 TYR 17 H -0.20 0.30 -0.28 -0.55 8.29 7.56 1wsoA12 TYR 17 HA -0.02 0.10 0.44 -0.75 4.56 4.32 1wsoA12 TYR 17 HB2 -0.28 0.07 0.01 -0.04 3.06 2.82 1wsoA12 TYR 17 HB3 -0.10 -0.03 0.08 -0.04 2.98 2.89 1wsoA12 TYR 17 HD2 -0.23 -0.06 -0.17 -0.04 7.15 6.65 1wsoA12 TYR 17 HE2 -0.08 -0.04 -0.02 -0.04 6.85 6.67 1wsoA12 GLU 18 H -0.96 0.15 -0.26 -0.55 8.60 6.98 1wsoA12 GLU 18 HA 0.10 0.07 0.33 -0.75 4.29 4.04 1wsoA12 GLU 18 HB2 -0.50 0.04 0.17 -0.04 2.09 1.76 1wsoA12 GLU 18 HB3 -0.13 0.03 -0.07 -0.04 1.99 1.78 1wsoA12 GLU 18 HG2 0.10 0.02 0.02 -0.04 2.34 2.44 1wsoA12 GLU 18 HG3 -0.12 -0.02 0.03 -0.04 2.34 2.19 1wsoA12 LEU 19 H -0.11 0.31 -0.44 -0.55 8.37 7.58 1wsoA12 LEU 19 HA -0.02 0.05 0.35 -0.75 4.35 3.97 1wsoA12 LEU 19 HB2 -0.02 0.32 0.17 -0.04 1.64 2.07 1wsoA12 LEU 19 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 1wsoA12 LEU 19 HG -0.03 -0.01 0.02 -0.04 1.64 1.58 1wsoA12 LEU 19 HD13 -0.03 -0.00 0.00 -0.04 0.93 0.86 1wsoA12 LEU 19 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.71 1wsoA12 LEU 20 H 0.06 0.30 -0.14 -0.55 8.37 8.04 1wsoA12 LEU 20 HA 0.04 0.09 0.47 -0.75 4.35 4.20 1wsoA12 LEU 20 HB2 0.14 0.06 0.02 -0.04 1.64 1.82 1wsoA12 LEU 20 HB3 0.06 0.05 0.04 -0.04 1.64 1.75 1wsoA12 LEU 20 HG 0.04 -0.08 0.02 -0.04 1.64 1.58 1wsoA12 LEU 20 HD13 0.08 0.01 0.04 -0.04 0.93 1.02 1wsoA12 LEU 20 HD23 0.03 0.00 -0.02 -0.04 0.89 0.87 1wsoA12 HIS 21 H 0.24 0.57 -0.12 -0.55 8.41 8.56 1wsoA12 HIS 21 HA 0.03 0.00 0.33 -0.75 4.63 4.23 1wsoA12 HIS 21 HB2 0.15 0.06 0.06 -0.04 3.26 3.50 1wsoA12 HIS 21 HB3 0.08 -0.02 -0.02 -0.04 3.20 3.20 1wsoA12 HIS 21 HD2 0.08 -0.01 -0.01 -0.04 6.97 6.98 1wsoA12 HIS 21 HE1 -0.04 0.04 -0.01 -0.04 7.75 7.70 1wsoA12 GLY 22 H 0.08 0.23 -0.72 -0.55 8.43 7.48 1wsoA12 GLY 22 HA2 0.02 0.15 0.91 -0.51 4.01 4.58 1wsoA12 GLY 22 HA3 0.03 0.06 0.27 -0.51 4.01 3.85 1wsoA12 ALA 23 H 0.02 0.54 0.09 -0.55 8.40 8.51 1wsoA12 ALA 23 HA -0.00 0.09 0.62 -0.75 4.34 4.30 1wsoA12 ALA 23 HB3 0.00 -0.00 0.16 -0.04 1.41 1.53 1wsoA12 GLY 24 H -0.01 0.12 -0.74 -0.55 8.43 7.26 1wsoA12 GLY 24 HA2 -0.03 -0.06 0.30 -0.51 4.01 3.71 1wsoA12 GLY 24 HA3 -0.00 0.09 0.60 -0.51 4.01 4.19 1wsoA12 ASN 25 H -0.13 0.18 0.08 -0.55 8.53 8.12 1wsoA12 ASN 25 HA -0.15 0.17 0.59 -0.75 4.76 4.62 1wsoA12 ASN 25 HB2 -0.26 -0.01 0.11 -0.04 2.88 2.68 1wsoA12 ASN 25 HB3 -0.17 0.37 0.18 -0.04 2.79 3.14 1wsoA12 ASN 25 HD21 -0.15 -0.01 -0.19 -0.04 7.03 6.64 1wsoA12 ASN 25 HD22 -0.48 0.01 -0.04 -0.04 7.74 7.19 1wsoA12 HIS 26 H -0.15 0.13 0.02 -0.55 8.41 7.87 1wsoA12 HIS 26 HA -0.04 0.11 0.43 -0.75 4.63 4.38 1wsoA12 HIS 26 HB2 -0.02 0.00 0.07 -0.04 3.26 3.28 1wsoA12 HIS 26 HB3 -0.02 0.05 0.00 -0.04 3.20 3.20 1wsoA12 HIS 26 HD2 -0.03 0.01 -0.02 -0.04 6.97 6.89 1wsoA12 HIS 26 HE1 -0.01 0.03 0.01 -0.04 7.75 7.74 1wsoA12 ALA 27 H 0.04 0.11 -0.55 -0.55 8.40 7.45 1wsoA12 ALA 27 HA 0.04 0.07 0.34 -0.75 4.34 4.03 1wsoA12 ALA 27 HB3 0.02 0.09 0.02 -0.04 1.41 1.50 1wsoA12 ALA 28 H 0.00 0.30 -0.38 -0.55 8.40 7.77 1wsoA12 ALA 28 HA 0.02 0.11 0.59 -0.75 4.34 4.30 1wsoA12 ALA 28 HB3 0.01 0.03 0.03 -0.04 1.41 1.45 1wsoA12 GLY 29 H 0.02 0.26 -0.12 -0.55 8.43 8.04 1wsoA12 GLY 29 HA2 0.01 0.08 0.46 -0.51 4.01 4.05 1wsoA12 GLY 29 HA3 0.03 0.03 0.32 -0.51 4.01 3.88 1wsoA12 ILE 30 H 0.02 0.53 -0.15 -0.55 8.25 8.10 1wsoA12 ILE 30 HA -0.01 0.22 0.63 -0.75 4.18 4.26 1wsoA12 ILE 30 HB 0.01 0.02 0.07 -0.04 1.89 1.94 1wsoA12 ILE 30 HG12 -0.01 -0.01 0.02 -0.04 1.49 1.44 1wsoA12 ILE 30 HG13 -0.02 -0.07 -0.03 -0.04 1.21 1.05 1wsoA12 ILE 30 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1wsoA12 ILE 30 HD13 -0.06 -0.00 -0.02 -0.04 0.88 0.76 1wsoA12 LEU 31 H 0.01 0.31 -0.12 -0.55 8.37 8.02 1wsoA12 LEU 31 HA 0.01 0.03 0.36 -0.75 4.35 3.99 1wsoA12 LEU 31 HB2 0.01 -0.07 0.10 -0.04 1.64 1.64 1wsoA12 LEU 31 HB3 0.01 0.20 0.23 -0.04 1.64 2.04 1wsoA12 LEU 31 HG 0.02 0.01 0.15 -0.04 1.64 1.77 1wsoA12 LEU 31 HD13 0.01 -0.02 -0.30 -0.04 0.93 0.59 1wsoA12 LEU 31 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.81 1wsoA12 THR 32 H 0.01 0.19 -0.57 -0.55 8.28 7.35 1wsoA12 THR 32 HA 0.01 0.06 0.59 -0.75 4.39 4.29 1wsoA12 THR 32 HB 0.01 -0.02 0.08 -0.04 4.32 4.36 1wsoA12 THR 32 HG23 0.01 -0.07 0.00 -0.04 1.22 1.11 1wsoA12 LEU 33 H 0.00 0.27 -0.32 -0.55 8.37 7.78 1wsoA12 LEU 33 HA 0.00 0.15 0.45 -0.75 4.35 4.19 1wsoA12 LEU 33 HB2 0.00 -0.02 -0.08 -0.04 1.64 1.51 1wsoA12 LEU 33 HB3 -0.00 -0.04 0.07 -0.04 1.64 1.62 1wsoA12 LEU 33 HG 0.00 0.22 0.08 -0.04 1.64 1.90 1wsoA12 LEU 33 HD13 0.00 -0.03 -0.10 -0.04 0.93 0.76 1wsoA12 LEU 33 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85