============================================================================= 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 9.038 4.671 -3.852 -99.200 -91.000 HIS 20 0.900 5.183 8.723 -2.255 -99.200 -91.000 HIS 25 0.900 3.621 18.999 2.851 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wsoA6 PRO 2 HA -0.04 -0.09 0.20 -0.51 4.44 3.99 1wsoA6 PRO 2 HB2 -0.06 0.08 -0.08 -0.04 2.28 2.18 1wsoA6 PRO 2 HB3 -0.04 -0.02 0.04 -0.04 2.02 1.96 1wsoA6 PRO 2 HG2 -0.09 -0.02 -0.02 -0.04 2.03 1.86 1wsoA6 PRO 2 HG3 -0.04 -0.00 0.00 -0.04 2.03 1.95 1wsoA6 PRO 2 HD2 -0.05 -0.02 0.03 -0.04 3.68 3.60 1wsoA6 PRO 2 HD3 -0.03 0.01 0.03 -0.04 3.65 3.61 1wsoA6 LEU 3 H -0.04 0.07 0.07 -0.55 8.37 7.91 1wsoA6 LEU 3 HA -0.06 0.10 0.47 -0.75 4.35 4.11 1wsoA6 LEU 3 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 1wsoA6 LEU 3 HB3 -0.02 -0.03 0.11 -0.04 1.64 1.66 1wsoA6 LEU 3 HG -0.02 -0.07 -0.37 -0.04 1.64 1.14 1wsoA6 LEU 3 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1wsoA6 LEU 3 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.82 1wsoA6 PRO 4 HA -0.07 0.09 0.47 -0.51 4.44 4.42 1wsoA6 PRO 4 HB2 0.11 -0.15 0.01 -0.04 2.28 2.20 1wsoA6 PRO 4 HB3 0.29 0.13 0.15 -0.04 2.02 2.55 1wsoA6 PRO 4 HG2 0.08 0.01 0.10 -0.04 2.03 2.18 1wsoA6 PRO 4 HG3 0.27 -0.01 0.07 -0.04 2.03 2.32 1wsoA6 PRO 4 HD2 0.04 0.11 0.21 -0.04 3.68 4.00 1wsoA6 PRO 4 HD3 0.08 0.19 0.19 -0.04 3.65 4.07 1wsoA6 ASP 5 H -0.01 0.19 0.21 -0.55 8.40 8.24 1wsoA6 ASP 5 HA -0.00 0.21 0.63 -0.75 4.63 4.72 1wsoA6 ASP 5 HB2 0.00 0.01 0.03 -0.04 2.71 2.71 1wsoA6 ASP 5 HB3 -0.00 0.08 0.08 -0.04 2.70 2.82 1wsoA6 CYS 6 H 0.02 0.15 0.07 -0.55 8.50 8.20 1wsoA6 CYS 6 HA 0.01 0.11 0.35 -0.75 4.58 4.30 1wsoA6 CYS 6 HB2 0.02 0.04 -0.03 -0.04 2.97 2.95 1wsoA6 CYS 6 HB3 0.02 0.02 0.07 -0.04 2.97 3.04 1wsoA6 CYS 7 H 0.03 0.01 -0.95 -0.55 8.50 7.04 1wsoA6 CYS 7 HA 0.02 0.20 0.58 -0.75 4.58 4.62 1wsoA6 CYS 7 HB2 0.05 -0.13 -0.02 -0.04 2.97 2.84 1wsoA6 CYS 7 HB3 0.04 0.21 -0.05 -0.04 2.97 3.13 1wsoA6 ARG 8 H 0.01 0.30 -0.19 -0.55 8.46 8.03 1wsoA6 ARG 8 HA 0.01 0.12 0.57 -0.75 4.34 4.29 1wsoA6 ARG 8 HB2 0.00 0.00 0.11 -0.04 1.90 1.97 1wsoA6 ARG 8 HB3 0.00 0.09 0.22 -0.04 1.80 2.08 1wsoA6 ARG 8 HG2 0.00 0.02 -0.28 -0.04 1.67 1.37 1wsoA6 ARG 8 HG3 0.00 -0.00 0.04 -0.04 1.67 1.67 1wsoA6 ARG 8 HD2 0.00 -0.01 0.01 -0.04 3.22 3.17 1wsoA6 ARG 8 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.17 1wsoA6 GLN 9 H 0.01 0.23 -0.10 -0.55 8.47 8.06 1wsoA6 GLN 9 HA 0.00 0.21 0.70 -0.75 4.36 4.52 1wsoA6 GLN 9 HB2 0.00 -0.08 -0.01 -0.04 2.15 2.02 1wsoA6 GLN 9 HB3 0.00 0.04 0.06 -0.04 2.02 2.07 1wsoA6 GLN 9 HG2 0.00 0.01 -0.17 -0.04 2.40 2.20 1wsoA6 GLN 9 HG3 0.00 -0.01 -0.04 -0.04 2.39 2.29 1wsoA6 GLN 9 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 1wsoA6 GLN 9 HE22 0.00 0.01 -0.02 -0.04 7.69 7.63 1wsoA6 LYS 10 H 0.01 0.01 -0.55 -0.55 8.42 7.33 1wsoA6 LYS 10 HA 0.00 0.04 0.33 -0.75 4.32 3.94 1wsoA6 LYS 10 HB2 0.00 0.21 -0.32 -0.04 1.87 1.73 1wsoA6 LYS 10 HB3 0.00 -0.05 0.23 -0.04 1.79 1.93 1wsoA6 LYS 10 HG2 0.00 -0.03 0.02 -0.04 1.46 1.40 1wsoA6 LYS 10 HG3 0.00 0.07 -0.19 -0.04 1.46 1.31 1wsoA6 LYS 10 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1wsoA6 LYS 10 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1wsoA6 LYS 10 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1wsoA6 LYS 10 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.92 1wsoA6 THR 11 H 0.01 0.36 0.07 -0.55 8.28 8.16 1wsoA6 THR 11 HA 0.00 0.23 0.76 -0.75 4.39 4.63 1wsoA6 THR 11 HB 0.00 0.03 0.07 -0.04 4.32 4.39 1wsoA6 THR 11 HG23 0.01 -0.00 -0.18 -0.04 1.22 1.00 1wsoA6 CYS 12 H 0.01 0.34 0.04 -0.55 8.50 8.34 1wsoA6 CYS 12 HA 0.00 0.11 0.34 -0.75 4.58 4.28 1wsoA6 CYS 12 HB2 0.01 -0.01 0.17 -0.04 2.97 3.10 1wsoA6 CYS 12 HB3 0.01 0.07 -0.43 -0.04 2.97 2.57 1wsoA6 SER 13 H -0.00 0.15 0.10 -0.55 8.46 8.15 1wsoA6 SER 13 HA -0.02 0.11 0.43 -0.75 4.49 4.27 1wsoA6 SER 13 HB2 -0.02 0.05 0.10 -0.04 3.95 4.03 1wsoA6 SER 13 HB3 -0.05 -0.15 -0.03 -0.04 3.93 3.66 1wsoA6 CYS 14 H -0.03 0.17 0.18 -0.55 8.50 8.27 1wsoA6 CYS 14 HA 0.07 0.14 0.67 -0.75 4.58 4.71 1wsoA6 CYS 14 HB2 -0.02 -0.00 0.16 -0.04 2.97 3.06 1wsoA6 CYS 14 HB3 0.08 0.05 0.11 -0.04 2.97 3.16 1wsoA6 ARG 15 H -0.15 0.18 0.14 -0.55 8.46 8.09 1wsoA6 ARG 15 HA -0.75 0.11 0.38 -0.75 4.34 3.33 1wsoA6 ARG 15 HB2 -0.16 0.06 0.15 -0.04 1.90 1.90 1wsoA6 ARG 15 HB3 -0.16 0.03 0.01 -0.04 1.80 1.64 1wsoA6 ARG 15 HG2 -0.14 0.03 -0.01 -0.04 1.67 1.50 1wsoA6 ARG 15 HG3 -0.27 -0.05 0.14 -0.04 1.67 1.45 1wsoA6 ARG 15 HD2 -0.08 0.02 0.02 -0.04 3.22 3.14 1wsoA6 ARG 15 HD3 -0.08 0.05 0.00 -0.04 3.22 3.16 1wsoA6 LEU 16 H -0.19 -0.04 -1.27 -0.55 8.37 6.32 1wsoA6 LEU 16 HA -0.10 0.07 0.27 -0.75 4.35 3.84 1wsoA6 LEU 16 HB2 -0.04 0.04 0.02 -0.04 1.64 1.61 1wsoA6 LEU 16 HB3 -0.06 -0.13 -0.18 -0.04 1.64 1.23 1wsoA6 LEU 16 HG 0.01 -0.01 -0.44 -0.04 1.64 1.16 1wsoA6 LEU 16 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1wsoA6 LEU 16 HD23 0.04 -0.03 -0.06 -0.04 0.89 0.80 1wsoA6 TYR 17 H -0.30 0.51 -0.27 -0.55 8.29 7.68 1wsoA6 TYR 17 HA -0.07 0.08 0.45 -0.75 4.56 4.26 1wsoA6 TYR 17 HB2 -0.47 0.03 0.03 -0.04 3.06 2.61 1wsoA6 TYR 17 HB3 -0.15 0.01 0.10 -0.04 2.98 2.91 1wsoA6 TYR 17 HD2 -0.22 -0.03 -0.20 -0.04 7.15 6.65 1wsoA6 TYR 17 HE2 -0.07 -0.04 -0.05 -0.04 6.85 6.65 1wsoA6 GLU 18 H -0.89 0.19 -0.21 -0.55 8.60 7.14 1wsoA6 GLU 18 HA 0.16 0.06 0.34 -0.75 4.29 4.10 1wsoA6 GLU 18 HB2 -0.40 0.10 0.19 -0.04 2.09 1.94 1wsoA6 GLU 18 HB3 -0.08 0.02 -0.06 -0.04 1.99 1.83 1wsoA6 GLU 18 HG2 0.25 0.01 0.01 -0.04 2.34 2.57 1wsoA6 GLU 18 HG3 -0.07 -0.03 0.03 -0.04 2.34 2.23 1wsoA6 LEU 19 H -0.10 0.32 -0.43 -0.55 8.37 7.61 1wsoA6 LEU 19 HA -0.01 0.06 0.35 -0.75 4.35 3.99 1wsoA6 LEU 19 HB2 -0.03 0.30 0.16 -0.04 1.64 2.03 1wsoA6 LEU 19 HB3 -0.00 0.01 -0.03 -0.04 1.64 1.57 1wsoA6 LEU 19 HG -0.03 -0.00 0.00 -0.04 1.64 1.57 1wsoA6 LEU 19 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 1wsoA6 LEU 19 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 1wsoA6 LEU 20 H 0.06 0.33 -0.14 -0.55 8.37 8.07 1wsoA6 LEU 20 HA 0.06 0.10 0.45 -0.75 4.35 4.21 1wsoA6 LEU 20 HB2 0.17 0.07 0.00 -0.04 1.64 1.84 1wsoA6 LEU 20 HB3 0.08 0.03 0.01 -0.04 1.64 1.72 1wsoA6 LEU 20 HG 0.05 -0.07 0.02 -0.04 1.64 1.59 1wsoA6 LEU 20 HD13 0.08 0.00 0.04 -0.04 0.93 1.01 1wsoA6 LEU 20 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 1wsoA6 HIS 21 H 0.26 0.66 -0.08 -0.55 8.41 8.70 1wsoA6 HIS 21 HA 0.02 0.01 0.35 -0.75 4.63 4.26 1wsoA6 HIS 21 HB2 0.16 0.04 0.06 -0.04 3.26 3.48 1wsoA6 HIS 21 HB3 0.07 -0.02 0.02 -0.04 3.20 3.22 1wsoA6 HIS 21 HD2 0.07 -0.04 -0.02 -0.04 6.97 6.93 1wsoA6 HIS 21 HE1 -0.07 0.03 -0.02 -0.04 7.75 7.64 1wsoA6 GLY 22 H 0.10 0.16 -0.76 -0.55 8.43 7.38 1wsoA6 GLY 22 HA2 0.03 0.16 0.95 -0.51 4.01 4.64 1wsoA6 GLY 22 HA3 0.05 0.07 0.27 -0.51 4.01 3.89 1wsoA6 ALA 23 H 0.05 0.41 0.05 -0.55 8.40 8.36 1wsoA6 ALA 23 HA 0.03 0.13 0.78 -0.75 4.34 4.53 1wsoA6 ALA 23 HB3 0.02 -0.03 0.16 -0.04 1.41 1.53 1wsoA6 GLY 24 H 0.03 0.13 -0.42 -0.55 8.43 7.63 1wsoA6 GLY 24 HA2 0.07 -0.01 0.33 -0.51 4.01 3.89 1wsoA6 GLY 24 HA3 0.04 0.08 0.51 -0.51 4.01 4.13 1wsoA6 ASN 25 H -0.03 0.20 -0.01 -0.55 8.53 8.13 1wsoA6 ASN 25 HA -0.12 0.13 0.49 -0.75 4.76 4.50 1wsoA6 ASN 25 HB2 -0.19 0.03 0.17 -0.04 2.88 2.85 1wsoA6 ASN 25 HB3 -0.12 0.20 0.11 -0.04 2.79 2.94 1wsoA6 ASN 25 HD21 -0.36 -0.05 0.06 -0.04 7.03 6.64 1wsoA6 ASN 25 HD22 -1.16 0.02 -0.03 -0.04 7.74 6.53 1wsoA6 HIS 26 H -0.07 0.13 -0.16 -0.55 8.41 7.76 1wsoA6 HIS 26 HA -0.02 0.09 0.42 -0.75 4.63 4.36 1wsoA6 HIS 26 HB2 -0.01 0.03 0.01 -0.04 3.26 3.25 1wsoA6 HIS 26 HB3 -0.01 0.04 0.01 -0.04 3.20 3.20 1wsoA6 HIS 26 HD2 -0.01 0.02 0.00 -0.04 6.97 6.93 1wsoA6 HIS 26 HE1 -0.00 0.05 0.00 -0.04 7.75 7.75 1wsoA6 ALA 27 H 0.06 0.22 -0.51 -0.55 8.40 7.62 1wsoA6 ALA 27 HA 0.04 0.05 0.36 -0.75 4.34 4.03 1wsoA6 ALA 27 HB3 0.03 0.07 0.08 -0.04 1.41 1.55 1wsoA6 ALA 28 H -0.03 0.31 -0.35 -0.55 8.40 7.79 1wsoA6 ALA 28 HA -0.01 0.12 0.62 -0.75 4.34 4.32 1wsoA6 ALA 28 HB3 -0.07 0.04 0.06 -0.04 1.41 1.40 1wsoA6 GLY 29 H -0.03 0.29 -0.08 -0.55 8.43 8.06 1wsoA6 GLY 29 HA2 -0.03 0.08 0.43 -0.51 4.01 3.98 1wsoA6 GLY 29 HA3 -0.01 0.03 0.33 -0.51 4.01 3.84 1wsoA6 ILE 30 H 0.02 0.51 -0.17 -0.55 8.25 8.06 1wsoA6 ILE 30 HA 0.01 0.11 0.66 -0.75 4.18 4.21 1wsoA6 ILE 30 HB 0.02 0.05 0.04 -0.04 1.89 1.96 1wsoA6 ILE 30 HG12 0.06 -0.01 0.00 -0.04 1.49 1.49 1wsoA6 ILE 30 HG13 0.03 -0.03 -0.02 -0.04 1.21 1.15 1wsoA6 ILE 30 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.83 1wsoA6 ILE 30 HD13 0.02 -0.00 -0.04 -0.04 0.88 0.82 1wsoA6 LEU 31 H 0.01 0.24 -0.18 -0.55 8.37 7.89 1wsoA6 LEU 31 HA 0.01 0.01 0.36 -0.75 4.35 3.97 1wsoA6 LEU 31 HB2 0.00 0.02 0.31 -0.04 1.64 1.94 1wsoA6 LEU 31 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 1wsoA6 LEU 31 HG 0.01 -0.02 0.18 -0.04 1.64 1.76 1wsoA6 LEU 31 HD13 0.01 -0.09 -0.04 -0.04 0.93 0.77 1wsoA6 LEU 31 HD23 0.01 -0.02 0.05 -0.04 0.89 0.88 1wsoA6 THR 32 H -0.00 0.22 -0.47 -0.55 8.28 7.48 1wsoA6 THR 32 HA 0.00 0.10 0.72 -0.75 4.39 4.45 1wsoA6 THR 32 HB -0.00 -0.09 0.03 -0.04 4.32 4.22 1wsoA6 THR 32 HG23 -0.01 -0.07 0.01 -0.04 1.22 1.11 1wsoA6 LEU 33 H -0.00 0.07 -0.36 -0.55 8.37 7.54 1wsoA6 LEU 33 HA 0.00 0.08 0.26 -0.75 4.35 3.94 1wsoA6 LEU 33 HB2 0.00 0.09 -0.61 -0.04 1.64 1.08 1wsoA6 LEU 33 HB3 0.00 -0.01 0.20 -0.04 1.64 1.79 1wsoA6 LEU 33 HG 0.00 -0.01 0.05 -0.04 1.64 1.64 1wsoA6 LEU 33 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.85 1wsoA6 LEU 33 HD23 0.00 -0.03 0.04 -0.04 0.89 0.86