============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 15 0.900 -6.585 7.691 4.001 -99.200 -91.000 HIS 31 0.900 -7.257 -16.102 2.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r48A12 CYS 1 H 0.00 0.00 0.10 -0.55 8.50 8.05 1r48A12 CYS 1 HA 0.00 -0.03 0.21 -0.75 4.58 4.01 1r48A12 CYS 1 HB2 0.00 -0.04 0.12 -0.04 2.97 3.01 1r48A12 CYS 1 HB3 0.00 -0.02 -0.01 -0.04 2.97 2.90 1r48A12 GLY 2 H 0.00 0.04 0.10 -0.55 8.43 8.03 1r48A12 GLY 2 HA2 0.00 0.03 0.44 -0.51 4.01 3.98 1r48A12 GLY 2 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 1r48A12 GLY 3 H 0.00 -0.05 0.10 -0.55 8.43 7.93 1r48A12 GLY 3 HA2 0.00 0.27 0.72 -0.51 4.01 4.49 1r48A12 GLY 3 HA3 0.00 0.05 0.40 -0.51 4.01 3.96 1r48A12 ASP 4 H 0.00 0.27 0.16 -0.55 8.40 8.29 1r48A12 ASP 4 HA 0.00 0.19 0.80 -0.75 4.63 4.87 1r48A12 ASP 4 HB2 0.00 0.07 0.10 -0.04 2.71 2.84 1r48A12 ASP 4 HB3 0.00 -0.01 0.19 -0.04 2.70 2.84 1r48A12 ASN 5 H 0.00 0.04 -0.34 -0.55 8.53 7.69 1r48A12 ASN 5 HA 0.00 0.13 0.37 -0.75 4.76 4.51 1r48A12 ASN 5 HB2 0.00 0.02 0.12 -0.04 2.88 2.97 1r48A12 ASN 5 HB3 0.00 0.00 0.03 -0.04 2.79 2.79 1r48A12 ASN 5 HD21 0.00 -0.02 0.11 -0.04 7.03 7.08 1r48A12 ASN 5 HD22 0.00 0.06 0.04 -0.04 7.74 7.81 1r48A12 ILE 6 H 0.00 0.11 -0.46 -0.55 8.25 7.35 1r48A12 ILE 6 HA 0.00 0.15 0.58 -0.75 4.18 4.16 1r48A12 ILE 6 HB 0.00 0.03 0.06 -0.04 1.89 1.94 1r48A12 ILE 6 HG12 0.00 0.05 -0.02 -0.04 1.49 1.48 1r48A12 ILE 6 HG13 0.00 -0.11 0.01 -0.04 1.21 1.07 1r48A12 ILE 6 HG23 0.00 0.02 -0.03 -0.04 0.93 0.87 1r48A12 ILE 6 HD13 0.00 0.04 0.01 -0.04 0.88 0.89 1r48A12 GLU 7 H 0.00 0.06 -0.07 -0.55 8.60 8.05 1r48A12 GLU 7 HA 0.00 0.05 0.38 -0.75 4.29 3.97 1r48A12 GLU 7 HB2 0.00 -0.07 0.22 -0.04 2.09 2.20 1r48A12 GLU 7 HB3 0.00 0.08 0.04 -0.04 1.99 2.07 1r48A12 GLU 7 HG2 0.00 0.02 0.07 -0.04 2.34 2.39 1r48A12 GLU 7 HG3 0.00 -0.01 0.10 -0.04 2.34 2.39 1r48A12 GLN 8 H 0.00 0.30 -0.61 -0.55 8.47 7.62 1r48A12 GLN 8 HA 0.01 0.09 0.53 -0.75 4.36 4.23 1r48A12 GLN 8 HB2 0.00 0.03 0.05 -0.04 2.15 2.20 1r48A12 GLN 8 HB3 0.01 0.10 0.02 -0.04 2.02 2.10 1r48A12 GLN 8 HG2 0.01 -0.01 0.04 -0.04 2.40 2.39 1r48A12 GLN 8 HG3 0.00 -0.01 0.01 -0.04 2.39 2.35 1r48A12 GLN 8 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 1r48A12 GLN 8 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 1r48A12 LYS 9 H 0.01 0.27 -0.09 -0.55 8.42 8.05 1r48A12 LYS 9 HA 0.01 0.06 0.45 -0.75 4.32 4.08 1r48A12 LYS 9 HB2 0.01 0.09 0.26 -0.04 1.87 2.18 1r48A12 LYS 9 HB3 0.01 0.03 0.10 -0.04 1.79 1.88 1r48A12 LYS 9 HG2 0.01 -0.03 0.10 -0.04 1.46 1.50 1r48A12 LYS 9 HG3 0.01 0.01 0.08 -0.04 1.46 1.51 1r48A12 LYS 9 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1r48A12 LYS 9 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1r48A12 LYS 9 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1r48A12 LYS 9 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.85 1r48A12 ILE 10 H 0.01 0.50 -0.20 -0.55 8.25 8.01 1r48A12 ILE 10 HA 0.01 0.06 0.51 -0.75 4.18 4.00 1r48A12 ILE 10 HB 0.01 -0.02 -0.01 -0.04 1.89 1.83 1r48A12 ILE 10 HG12 0.01 0.06 0.15 -0.04 1.49 1.67 1r48A12 ILE 10 HG13 0.01 0.13 0.12 -0.04 1.21 1.42 1r48A12 ILE 10 HG23 0.01 0.01 -0.00 -0.04 0.93 0.91 1r48A12 ILE 10 HD13 0.00 -0.02 0.02 -0.04 0.88 0.84 1r48A12 ASP 11 H 0.01 0.42 -0.18 -0.55 8.40 8.10 1r48A12 ASP 11 HA 0.01 -0.00 0.36 -0.75 4.63 4.24 1r48A12 ASP 11 HB2 0.01 0.19 0.26 -0.04 2.71 3.13 1r48A12 ASP 11 HB3 0.01 0.06 0.04 -0.04 2.70 2.77 1r48A12 ASP 12 H 0.02 0.30 -0.64 -0.55 8.40 7.54 1r48A12 ASP 12 HA 0.07 0.05 0.44 -0.75 4.63 4.44 1r48A12 ASP 12 HB2 0.02 0.24 0.18 -0.04 2.71 3.11 1r48A12 ASP 12 HB3 0.02 -0.03 0.00 -0.04 2.70 2.65 1r48A12 ILE 13 H 0.02 0.34 -0.04 -0.55 8.25 8.02 1r48A12 ILE 13 HA 0.02 0.02 0.46 -0.75 4.18 3.93 1r48A12 ILE 13 HB 0.02 0.09 0.22 -0.04 1.89 2.18 1r48A12 ILE 13 HG12 0.01 -0.03 0.08 -0.04 1.49 1.51 1r48A12 ILE 13 HG13 0.01 0.30 0.25 -0.04 1.21 1.73 1r48A12 ILE 13 HG23 0.01 -0.03 0.01 -0.04 0.93 0.88 1r48A12 ILE 13 HD13 0.01 -0.02 -0.00 -0.04 0.88 0.82 1r48A12 ASP 14 H 0.03 0.80 -0.07 -0.55 8.40 8.61 1r48A12 ASP 14 HA 0.03 -0.03 0.35 -0.75 4.63 4.23 1r48A12 ASP 14 HB2 0.01 0.03 0.07 -0.04 2.71 2.78 1r48A12 ASP 14 HB3 0.01 0.12 0.01 -0.04 2.70 2.81 1r48A12 HIS 15 H 0.12 0.40 -0.59 -0.55 8.41 7.79 1r48A12 HIS 15 HA 0.00 0.04 0.53 -0.75 4.63 4.45 1r48A12 HIS 15 HB2 0.00 0.07 0.16 -0.04 3.26 3.46 1r48A12 HIS 15 HB3 0.00 0.12 0.10 -0.04 3.20 3.38 1r48A12 HIS 15 HD2 0.00 -0.00 0.02 -0.04 6.97 6.95 1r48A12 HIS 15 HE1 0.00 -0.01 0.04 -0.04 7.75 7.73 1r48A12 GLU 16 H 0.07 0.45 -0.08 -0.55 8.60 8.49 1r48A12 GLU 16 HA -0.02 0.08 0.70 -0.75 4.29 4.29 1r48A12 GLU 16 HB2 0.01 0.04 0.16 -0.04 2.09 2.26 1r48A12 GLU 16 HB3 -0.01 -0.05 0.11 -0.04 1.99 2.00 1r48A12 GLU 16 HG2 -0.04 -0.03 0.01 -0.04 2.34 2.24 1r48A12 GLU 16 HG3 0.02 0.31 0.17 -0.04 2.34 2.79 1r48A12 ILE 17 H 0.04 0.77 0.08 -0.55 8.25 8.59 1r48A12 ILE 17 HA 0.02 0.03 0.42 -0.75 4.18 3.90 1r48A12 ILE 17 HB 0.02 0.09 0.05 -0.04 1.89 2.02 1r48A12 ILE 17 HG12 0.01 -0.03 -0.02 -0.04 1.49 1.42 1r48A12 ILE 17 HG13 0.02 0.21 -0.03 -0.04 1.21 1.38 1r48A12 ILE 17 HG23 0.01 -0.01 0.01 -0.04 0.93 0.90 1r48A12 ILE 17 HD13 0.02 -0.03 -0.26 -0.04 0.88 0.56 1r48A12 ALA 18 H 0.06 0.32 -0.40 -0.55 8.40 7.83 1r48A12 ALA 18 HA 0.03 0.07 0.55 -0.75 4.34 4.23 1r48A12 ALA 18 HB3 0.05 0.06 0.06 -0.04 1.41 1.54 1r48A12 ASP 19 H 0.06 0.30 -0.21 -0.55 8.40 8.01 1r48A12 ASP 19 HA 0.03 0.03 0.38 -0.75 4.63 4.32 1r48A12 ASP 19 HB2 -0.01 0.22 0.29 -0.04 2.71 3.17 1r48A12 ASP 19 HB3 -0.01 0.02 0.07 -0.04 2.70 2.74 1r48A12 LEU 20 H 0.01 0.39 -0.32 -0.55 8.37 7.92 1r48A12 LEU 20 HA 0.01 0.07 0.48 -0.75 4.35 4.16 1r48A12 LEU 20 HB2 0.01 0.05 0.11 -0.04 1.64 1.77 1r48A12 LEU 20 HB3 0.01 -0.02 0.04 -0.04 1.64 1.62 1r48A12 LEU 20 HG 0.01 0.38 0.14 -0.04 1.64 2.13 1r48A12 LEU 20 HD13 0.00 -0.02 0.00 -0.04 0.93 0.88 1r48A12 LEU 20 HD23 -0.00 -0.04 -0.04 -0.04 0.89 0.76 1r48A12 GLN 21 H 0.02 0.39 -0.07 -0.55 8.47 8.26 1r48A12 GLN 21 HA 0.01 0.00 0.40 -0.75 4.36 4.02 1r48A12 GLN 21 HB2 0.01 0.14 0.22 -0.04 2.15 2.48 1r48A12 GLN 21 HB3 0.01 0.07 0.10 -0.04 2.02 2.17 1r48A12 GLN 21 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 1r48A12 GLN 21 HG3 0.01 -0.03 0.10 -0.04 2.39 2.43 1r48A12 GLN 21 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 1r48A12 GLN 21 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 1r48A12 ALA 22 H 0.02 0.51 -0.50 -0.55 8.40 7.88 1r48A12 ALA 22 HA 0.01 0.01 0.51 -0.75 4.34 4.12 1r48A12 ALA 22 HB3 0.02 0.06 0.06 -0.04 1.41 1.51 1r48A12 LYS 23 H 0.01 0.42 -0.20 -0.55 8.42 8.10 1r48A12 LYS 23 HA 0.01 0.03 0.52 -0.75 4.32 4.13 1r48A12 LYS 23 HB2 0.01 0.15 0.30 -0.04 1.87 2.29 1r48A12 LYS 23 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.71 1r48A12 LYS 23 HG2 0.01 -0.04 0.04 -0.04 1.46 1.42 1r48A12 LYS 23 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 1r48A12 LYS 23 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 1r48A12 LYS 23 HD3 0.01 0.25 0.11 -0.04 1.68 2.01 1r48A12 LYS 23 HE2 -0.00 0.02 -0.17 -0.04 2.99 2.80 1r48A12 LYS 23 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1r48A12 ARG 24 H 0.02 0.43 -0.14 -0.55 8.46 8.22 1r48A12 ARG 24 HA 0.04 0.06 0.43 -0.75 4.34 4.12 1r48A12 ARG 24 HB2 0.02 0.08 0.14 -0.04 1.90 2.10 1r48A12 ARG 24 HB3 0.02 0.01 -0.04 -0.04 1.80 1.75 1r48A12 ARG 24 HG2 0.03 -0.00 0.04 -0.04 1.67 1.70 1r48A12 ARG 24 HG3 0.02 -0.00 -0.01 -0.04 1.67 1.64 1r48A12 ARG 24 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 1r48A12 ARG 24 HD3 0.01 0.01 -0.01 -0.04 3.22 3.20 1r48A12 THR 25 H 0.01 0.38 -0.16 -0.55 8.28 7.96 1r48A12 THR 25 HA -0.00 0.06 0.43 -0.75 4.39 4.13 1r48A12 THR 25 HB 0.00 0.03 0.09 -0.04 4.32 4.40 1r48A12 THR 25 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.18 1r48A12 ARG 26 H 0.01 0.47 -0.06 -0.55 8.46 8.34 1r48A12 ARG 26 HA 0.01 -0.00 0.35 -0.75 4.34 3.94 1r48A12 ARG 26 HB2 0.02 -0.04 0.06 -0.04 1.90 1.90 1r48A12 ARG 26 HB3 0.01 0.05 0.16 -0.04 1.80 1.99 1r48A12 ARG 26 HG2 0.02 0.08 0.23 -0.04 1.67 1.95 1r48A12 ARG 26 HG3 0.03 0.05 -0.08 -0.04 1.67 1.62 1r48A12 ARG 26 HD2 0.01 -0.05 0.01 -0.04 3.22 3.15 1r48A12 ARG 26 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 1r48A12 LEU 27 H 0.04 0.33 -0.57 -0.55 8.37 7.62 1r48A12 LEU 27 HA 0.08 0.01 0.43 -0.75 4.35 4.11 1r48A12 LEU 27 HB2 0.08 0.17 0.19 -0.04 1.64 2.04 1r48A12 LEU 27 HB3 0.16 -0.05 -0.00 -0.04 1.64 1.70 1r48A12 LEU 27 HG 0.03 -0.00 0.05 -0.04 1.64 1.68 1r48A12 LEU 27 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 1r48A12 LEU 27 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1r48A12 VAL 28 H 0.03 0.43 -0.14 -0.55 8.24 8.01 1r48A12 VAL 28 HA -0.55 0.06 0.39 -0.75 4.13 3.28 1r48A12 VAL 28 HB -0.07 0.05 0.19 -0.04 2.12 2.25 1r48A12 VAL 28 HG13 -0.19 -0.01 -0.07 -0.04 0.97 0.67 1r48A12 VAL 28 HG23 -0.02 -0.06 0.05 -0.04 0.95 0.88 1r48A12 GLN 29 H -0.02 0.59 -0.13 -0.55 8.47 8.36 1r48A12 GLN 29 HA -0.03 -0.02 0.28 -0.75 4.36 3.83 1r48A12 GLN 29 HB2 0.00 0.08 0.10 -0.04 2.15 2.29 1r48A12 GLN 29 HB3 0.01 -0.00 -0.06 -0.04 2.02 1.92 1r48A12 GLN 29 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.34 1r48A12 GLN 29 HG3 -0.02 -0.02 0.01 -0.04 2.39 2.32 1r48A12 GLN 29 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.88 1r48A12 GLN 29 HE22 -0.00 -0.04 -0.05 -0.04 7.69 7.55 1r48A12 GLN 30 H 0.06 0.28 -0.68 -0.55 8.47 7.58 1r48A12 GLN 30 HA 0.05 -0.03 0.43 -0.75 4.36 4.05 1r48A12 GLN 30 HB2 0.08 0.03 0.17 -0.04 2.15 2.39 1r48A12 GLN 30 HB3 0.17 0.10 0.07 -0.04 2.02 2.32 1r48A12 GLN 30 HG2 0.04 -0.04 0.04 -0.04 2.40 2.40 1r48A12 GLN 30 HG3 0.04 -0.04 0.09 -0.04 2.39 2.44 1r48A12 GLN 30 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 1r48A12 GLN 30 HE22 0.00 -0.05 0.01 -0.04 7.69 7.61 1r48A12 HIS 31 H 0.08 0.46 -0.33 -0.55 8.41 8.07 1r48A12 HIS 31 HA 0.00 0.10 0.85 -0.75 4.63 4.83 1r48A12 HIS 31 HB2 0.00 -0.13 0.08 -0.04 3.26 3.17 1r48A12 HIS 31 HB3 0.00 0.01 -0.10 -0.04 3.20 3.06 1r48A12 HIS 31 HD2 0.00 -0.08 0.01 -0.04 6.97 6.86 1r48A12 HIS 31 HE1 0.00 -0.10 -0.38 -0.04 7.75 7.23 1r48A12 PRO 32 HA -0.12 0.10 0.40 -0.51 4.44 4.31 1r48A12 PRO 32 HB2 -0.03 -0.02 -0.02 -0.04 2.28 2.17 1r48A12 PRO 32 HB3 -0.04 0.03 0.07 -0.04 2.02 2.04 1r48A12 PRO 32 HG2 -0.00 -0.05 0.02 -0.04 2.03 1.96 1r48A12 PRO 32 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 1r48A12 PRO 32 HD2 0.03 0.05 0.13 -0.04 3.68 3.85 1r48A12 PRO 32 HD3 -0.00 0.39 -0.13 -0.04 3.65 3.87 1r48A12 ARG 33 H 0.01 0.10 -0.36 -0.55 8.46 7.66 1r48A12 ARG 33 HA 0.00 0.06 0.17 -0.75 4.34 3.82 1r48A12 ARG 33 HB2 0.06 0.03 -0.00 -0.04 1.90 1.95 1r48A12 ARG 33 HB3 0.03 -0.00 0.04 -0.04 1.80 1.82 1r48A12 ARG 33 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 1r48A12 ARG 33 HG3 0.01 0.00 -0.01 -0.04 1.67 1.63 1r48A12 ARG 33 HD2 0.02 -0.00 0.01 -0.04 3.22 3.20 1r48A12 ARG 33 HD3 0.05 0.01 0.03 -0.04 3.22 3.27