============================================================================= 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 -6.468 7.953 3.363 -99.200 -91.000 HIS 31 0.900 -6.732 -15.936 2.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r48A41 CYS 1 H 0.00 0.00 0.08 -0.55 8.50 8.03 1r48A41 CYS 1 HA 0.00 -0.02 0.11 -0.75 4.58 3.92 1r48A41 CYS 1 HB2 0.00 0.00 0.03 -0.04 2.97 2.96 1r48A41 CYS 1 HB3 0.00 -0.01 0.15 -0.04 2.97 3.07 1r48A41 GLY 2 H 0.00 0.06 -0.09 -0.55 8.43 7.85 1r48A41 GLY 2 HA2 0.00 0.10 0.59 -0.51 4.01 4.19 1r48A41 GLY 2 HA3 0.00 0.09 0.34 -0.51 4.01 3.93 1r48A41 GLY 3 H -0.00 0.21 0.09 -0.55 8.43 8.19 1r48A41 GLY 3 HA2 0.00 -0.02 0.32 -0.51 4.01 3.80 1r48A41 GLY 3 HA3 -0.00 0.12 0.38 -0.51 4.01 4.00 1r48A41 ASP 4 H 0.00 -0.05 0.21 -0.55 8.40 8.01 1r48A41 ASP 4 HA 0.00 0.19 0.60 -0.75 4.63 4.66 1r48A41 ASP 4 HB2 0.00 0.14 -0.17 -0.04 2.71 2.64 1r48A41 ASP 4 HB3 0.00 -0.20 0.14 -0.04 2.70 2.59 1r48A41 ASN 5 H 0.00 -0.02 0.26 -0.55 8.53 8.23 1r48A41 ASN 5 HA 0.00 0.24 0.79 -0.75 4.76 5.04 1r48A41 ASN 5 HB2 0.00 0.02 -0.11 -0.04 2.88 2.75 1r48A41 ASN 5 HB3 0.00 0.03 0.02 -0.04 2.79 2.80 1r48A41 ASN 5 HD21 0.00 -0.12 0.14 -0.04 7.03 7.01 1r48A41 ASN 5 HD22 0.00 0.06 0.05 -0.04 7.74 7.81 1r48A41 ILE 6 H 0.00 0.09 0.25 -0.55 8.25 8.05 1r48A41 ILE 6 HA 0.00 0.18 0.52 -0.75 4.18 4.13 1r48A41 ILE 6 HB 0.00 0.02 0.12 -0.04 1.89 2.00 1r48A41 ILE 6 HG12 0.00 0.04 0.09 -0.04 1.49 1.58 1r48A41 ILE 6 HG13 0.00 -0.08 0.17 -0.04 1.21 1.25 1r48A41 ILE 6 HG23 0.00 0.03 0.02 -0.04 0.93 0.94 1r48A41 ILE 6 HD13 0.00 0.04 0.03 -0.04 0.88 0.91 1r48A41 GLU 7 H 0.00 0.17 0.06 -0.55 8.60 8.28 1r48A41 GLU 7 HA 0.00 0.14 0.36 -0.75 4.29 4.04 1r48A41 GLU 7 HB2 0.00 0.00 -0.07 -0.04 2.09 1.98 1r48A41 GLU 7 HB3 0.00 -0.09 -0.35 -0.04 1.99 1.51 1r48A41 GLU 7 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 1r48A41 GLU 7 HG3 0.00 -0.01 -0.10 -0.04 2.34 2.19 1r48A41 GLN 8 H 0.00 -0.04 -0.69 -0.55 8.47 7.20 1r48A41 GLN 8 HA 0.00 0.11 0.49 -0.75 4.36 4.21 1r48A41 GLN 8 HB2 0.00 -0.06 -0.10 -0.04 2.15 1.95 1r48A41 GLN 8 HB3 0.01 0.15 -0.01 -0.04 2.02 2.12 1r48A41 GLN 8 HG2 0.01 0.06 -0.03 -0.04 2.40 2.40 1r48A41 GLN 8 HG3 0.01 -0.01 -0.04 -0.04 2.39 2.31 1r48A41 GLN 8 HE21 0.00 0.05 -0.02 -0.04 6.97 6.96 1r48A41 GLN 8 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1r48A41 LYS 9 H 0.01 0.38 -0.16 -0.55 8.42 8.09 1r48A41 LYS 9 HA 0.01 0.05 0.43 -0.75 4.32 4.06 1r48A41 LYS 9 HB2 0.01 0.08 0.33 -0.04 1.87 2.24 1r48A41 LYS 9 HB3 0.01 -0.02 0.02 -0.04 1.79 1.75 1r48A41 LYS 9 HG2 0.01 -0.02 0.08 -0.04 1.46 1.49 1r48A41 LYS 9 HG3 0.01 0.05 0.08 -0.04 1.46 1.56 1r48A41 LYS 9 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.65 1r48A41 LYS 9 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.56 1r48A41 LYS 9 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1r48A41 LYS 9 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1r48A41 ILE 10 H 0.01 0.39 -0.26 -0.55 8.25 7.84 1r48A41 ILE 10 HA 0.01 0.06 0.51 -0.75 4.18 4.01 1r48A41 ILE 10 HB 0.01 -0.02 -0.00 -0.04 1.89 1.84 1r48A41 ILE 10 HG12 0.01 0.03 0.15 -0.04 1.49 1.64 1r48A41 ILE 10 HG13 0.01 0.04 0.10 -0.04 1.21 1.31 1r48A41 ILE 10 HG23 0.01 0.03 0.02 -0.04 0.93 0.94 1r48A41 ILE 10 HD13 0.00 -0.02 0.02 -0.04 0.88 0.84 1r48A41 ASP 11 H 0.01 0.34 -0.19 -0.55 8.40 8.00 1r48A41 ASP 11 HA 0.01 0.01 0.34 -0.75 4.63 4.23 1r48A41 ASP 11 HB2 0.00 0.08 0.19 -0.04 2.71 2.93 1r48A41 ASP 11 HB3 0.01 0.11 0.06 -0.04 2.70 2.84 1r48A41 ASP 12 H 0.02 0.30 -0.64 -0.55 8.40 7.53 1r48A41 ASP 12 HA 0.07 0.06 0.44 -0.75 4.63 4.44 1r48A41 ASP 12 HB2 0.02 0.08 0.12 -0.04 2.71 2.90 1r48A41 ASP 12 HB3 0.02 0.07 0.08 -0.04 2.70 2.83 1r48A41 ILE 13 H 0.03 0.33 -0.02 -0.55 8.25 8.04 1r48A41 ILE 13 HA 0.02 0.03 0.47 -0.75 4.18 3.94 1r48A41 ILE 13 HB 0.02 0.07 0.22 -0.04 1.89 2.16 1r48A41 ILE 13 HG12 0.01 -0.03 0.09 -0.04 1.49 1.52 1r48A41 ILE 13 HG13 0.01 0.31 0.26 -0.04 1.21 1.75 1r48A41 ILE 13 HG23 0.01 -0.03 0.01 -0.04 0.93 0.88 1r48A41 ILE 13 HD13 0.01 -0.02 0.01 -0.04 0.88 0.84 1r48A41 ASP 14 H 0.03 0.83 -0.03 -0.55 8.40 8.69 1r48A41 ASP 14 HA 0.03 -0.02 0.35 -0.75 4.63 4.23 1r48A41 ASP 14 HB2 0.02 0.04 0.04 -0.04 2.71 2.77 1r48A41 ASP 14 HB3 0.02 0.11 -0.01 -0.04 2.70 2.78 1r48A41 HIS 15 H 0.12 0.37 -0.64 -0.55 8.41 7.71 1r48A41 HIS 15 HA 0.00 0.03 0.53 -0.75 4.63 4.44 1r48A41 HIS 15 HB2 0.00 0.08 0.15 -0.04 3.26 3.45 1r48A41 HIS 15 HB3 0.00 0.15 0.12 -0.04 3.20 3.43 1r48A41 HIS 15 HD2 0.00 -0.00 0.02 -0.04 6.97 6.94 1r48A41 HIS 15 HE1 0.00 -0.01 0.04 -0.04 7.75 7.74 1r48A41 GLU 16 H 0.06 0.47 -0.08 -0.55 8.60 8.50 1r48A41 GLU 16 HA -0.06 0.08 0.71 -0.75 4.29 4.26 1r48A41 GLU 16 HB2 0.00 0.04 0.17 -0.04 2.09 2.26 1r48A41 GLU 16 HB3 -0.02 -0.05 0.10 -0.04 1.99 1.98 1r48A41 GLU 16 HG2 0.01 0.28 0.17 -0.04 2.34 2.75 1r48A41 GLU 16 HG3 -0.00 -0.07 0.01 -0.04 2.34 2.24 1r48A41 ILE 17 H 0.03 0.81 0.12 -0.55 8.25 8.65 1r48A41 ILE 17 HA 0.01 0.03 0.40 -0.75 4.18 3.87 1r48A41 ILE 17 HB 0.02 0.08 0.04 -0.04 1.89 1.99 1r48A41 ILE 17 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.42 1r48A41 ILE 17 HG13 0.02 0.20 -0.02 -0.04 1.21 1.37 1r48A41 ILE 17 HG23 0.01 -0.01 0.01 -0.04 0.93 0.90 1r48A41 ILE 17 HD13 0.02 -0.03 -0.26 -0.04 0.88 0.56 1r48A41 ALA 18 H 0.05 0.31 -0.44 -0.55 8.40 7.77 1r48A41 ALA 18 HA 0.03 0.07 0.56 -0.75 4.34 4.24 1r48A41 ALA 18 HB3 0.06 0.09 0.06 -0.04 1.41 1.58 1r48A41 ASP 19 H 0.03 0.29 -0.21 -0.55 8.40 7.97 1r48A41 ASP 19 HA 0.01 0.02 0.40 -0.75 4.63 4.31 1r48A41 ASP 19 HB2 -0.04 0.09 0.30 -0.04 2.71 3.02 1r48A41 ASP 19 HB3 -0.04 -0.03 0.02 -0.04 2.70 2.61 1r48A41 LEU 20 H 0.00 0.46 -0.25 -0.55 8.37 8.04 1r48A41 LEU 20 HA -0.00 0.05 0.45 -0.75 4.35 4.10 1r48A41 LEU 20 HB2 0.00 0.06 0.09 -0.04 1.64 1.75 1r48A41 LEU 20 HB3 0.00 -0.02 0.02 -0.04 1.64 1.60 1r48A41 LEU 20 HG -0.00 0.37 0.10 -0.04 1.64 2.06 1r48A41 LEU 20 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1r48A41 LEU 20 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.78 1r48A41 GLN 21 H 0.01 0.37 -0.13 -0.55 8.47 8.18 1r48A41 GLN 21 HA 0.01 0.00 0.37 -0.75 4.36 3.99 1r48A41 GLN 21 HB2 0.01 0.22 0.26 -0.04 2.15 2.60 1r48A41 GLN 21 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 1r48A41 GLN 21 HG2 0.01 -0.03 0.10 -0.04 2.40 2.43 1r48A41 GLN 21 HG3 0.01 0.01 0.06 -0.04 2.39 2.43 1r48A41 GLN 21 HE21 0.00 -0.05 0.10 -0.04 6.97 6.97 1r48A41 GLN 21 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 1r48A41 ALA 22 H 0.01 0.51 -0.43 -0.55 8.40 7.94 1r48A41 ALA 22 HA 0.01 -0.01 0.46 -0.75 4.34 4.05 1r48A41 ALA 22 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 1r48A41 LYS 23 H 0.01 0.45 -0.06 -0.55 8.42 8.26 1r48A41 LYS 23 HA 0.01 -0.01 0.41 -0.75 4.32 3.97 1r48A41 LYS 23 HB2 0.01 0.13 0.17 -0.04 1.87 2.14 1r48A41 LYS 23 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 1r48A41 LYS 23 HG2 0.00 -0.06 0.06 -0.04 1.46 1.42 1r48A41 LYS 23 HG3 0.00 0.09 0.17 -0.04 1.46 1.68 1r48A41 LYS 23 HD2 -0.00 0.10 -0.22 -0.04 1.69 1.52 1r48A41 LYS 23 HD3 -0.00 -0.04 0.06 -0.04 1.68 1.66 1r48A41 LYS 23 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1r48A41 LYS 23 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1r48A41 ARG 24 H 0.01 0.42 -0.35 -0.55 8.46 7.99 1r48A41 ARG 24 HA 0.03 0.06 0.49 -0.75 4.34 4.16 1r48A41 ARG 24 HB2 0.01 -0.02 0.05 -0.04 1.90 1.90 1r48A41 ARG 24 HB3 0.01 0.13 0.14 -0.04 1.80 2.04 1r48A41 ARG 24 HG2 0.01 0.00 -0.11 -0.04 1.67 1.53 1r48A41 ARG 24 HG3 0.02 -0.01 0.02 -0.04 1.67 1.66 1r48A41 ARG 24 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1r48A41 ARG 24 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.16 1r48A41 THR 25 H 0.01 0.51 -0.02 -0.55 8.28 8.23 1r48A41 THR 25 HA -0.01 0.05 0.46 -0.75 4.39 4.13 1r48A41 THR 25 HB 0.00 0.00 0.14 -0.04 4.32 4.42 1r48A41 THR 25 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.18 1r48A41 ARG 26 H 0.01 0.68 0.07 -0.55 8.46 8.67 1r48A41 ARG 26 HA 0.01 -0.00 0.36 -0.75 4.34 3.95 1r48A41 ARG 26 HB2 0.02 -0.02 -0.01 -0.04 1.90 1.85 1r48A41 ARG 26 HB3 0.01 -0.03 0.10 -0.04 1.80 1.84 1r48A41 ARG 26 HG2 0.01 0.00 -0.07 -0.04 1.67 1.58 1r48A41 ARG 26 HG3 0.02 -0.02 0.07 -0.04 1.67 1.70 1r48A41 ARG 26 HD2 0.02 0.13 0.07 -0.04 3.22 3.40 1r48A41 ARG 26 HD3 0.02 -0.05 -0.07 -0.04 3.22 3.08 1r48A41 LEU 27 H 0.04 0.32 -0.53 -0.55 8.37 7.65 1r48A41 LEU 27 HA 0.09 0.00 0.40 -0.75 4.35 4.09 1r48A41 LEU 27 HB2 0.07 0.24 0.21 -0.04 1.64 2.12 1r48A41 LEU 27 HB3 0.20 -0.00 -0.03 -0.04 1.64 1.77 1r48A41 LEU 27 HG 0.05 -0.05 0.06 -0.04 1.64 1.65 1r48A41 LEU 27 HD13 0.03 0.03 0.03 -0.04 0.93 0.98 1r48A41 LEU 27 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87 1r48A41 VAL 28 H 0.01 0.39 -0.25 -0.55 8.24 7.84 1r48A41 VAL 28 HA -0.53 0.08 0.34 -0.75 4.13 3.26 1r48A41 VAL 28 HB -0.07 0.09 0.19 -0.04 2.12 2.29 1r48A41 VAL 28 HG13 -0.17 -0.01 -0.07 -0.04 0.97 0.68 1r48A41 VAL 28 HG23 -0.06 -0.05 0.07 -0.04 0.95 0.87 1r48A41 GLN 29 H -0.02 0.55 -0.14 -0.55 8.47 8.31 1r48A41 GLN 29 HA -0.03 -0.03 0.31 -0.75 4.36 3.86 1r48A41 GLN 29 HB2 0.00 0.11 0.15 -0.04 2.15 2.37 1r48A41 GLN 29 HB3 0.01 -0.01 -0.04 -0.04 2.02 1.93 1r48A41 GLN 29 HG2 -0.00 -0.05 0.01 -0.04 2.40 2.32 1r48A41 GLN 29 HG3 -0.01 -0.03 0.05 -0.04 2.39 2.37 1r48A41 GLN 29 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1r48A41 GLN 29 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1r48A41 GLN 30 H 0.06 0.29 -0.65 -0.55 8.47 7.62 1r48A41 GLN 30 HA 0.05 -0.03 0.46 -0.75 4.36 4.09 1r48A41 GLN 30 HB2 0.07 -0.03 0.13 -0.04 2.15 2.28 1r48A41 GLN 30 HB3 0.20 0.22 0.11 -0.04 2.02 2.51 1r48A41 GLN 30 HG2 0.05 -0.02 0.04 -0.04 2.40 2.43 1r48A41 GLN 30 HG3 0.04 -0.06 0.07 -0.04 2.39 2.40 1r48A41 GLN 30 HE21 0.01 -0.02 0.02 -0.04 6.97 6.93 1r48A41 GLN 30 HE22 -0.01 -0.04 0.00 -0.04 7.69 7.61 1r48A41 HIS 31 H 0.06 0.41 -0.34 -0.55 8.41 8.00 1r48A41 HIS 31 HA 0.00 0.04 0.74 -0.75 4.63 4.65 1r48A41 HIS 31 HB2 0.00 -0.07 0.10 -0.04 3.26 3.26 1r48A41 HIS 31 HB3 0.00 -0.00 -0.13 -0.04 3.20 3.03 1r48A41 HIS 31 HD2 0.00 -0.02 0.03 -0.04 6.97 6.94 1r48A41 HIS 31 HE1 0.00 -0.10 -0.30 -0.04 7.75 7.30 1r48A41 PRO 32 HA -0.13 0.06 0.41 -0.51 4.44 4.27 1r48A41 PRO 32 HB2 -0.03 -0.04 -0.05 -0.04 2.28 2.12 1r48A41 PRO 32 HB3 -0.05 0.01 0.04 -0.04 2.02 1.97 1r48A41 PRO 32 HG2 -0.01 -0.10 0.03 -0.04 2.03 1.92 1r48A41 PRO 32 HG3 -0.01 0.05 0.05 -0.04 2.03 2.07 1r48A41 PRO 32 HD2 0.02 0.04 0.01 -0.04 3.68 3.71 1r48A41 PRO 32 HD3 -0.01 0.43 -0.17 -0.04 3.65 3.85 1r48A41 ARG 33 H 0.00 0.09 -0.28 -0.55 8.46 7.72 1r48A41 ARG 33 HA -0.00 0.22 0.57 -0.75 4.34 4.38 1r48A41 ARG 33 HB2 0.01 -0.00 0.00 -0.04 1.90 1.87 1r48A41 ARG 33 HB3 0.00 -0.00 0.03 -0.04 1.80 1.79 1r48A41 ARG 33 HG2 -0.01 -0.02 -0.10 -0.04 1.67 1.51 1r48A41 ARG 33 HG3 -0.02 0.25 -0.67 -0.04 1.67 1.19 1r48A41 ARG 33 HD2 -0.01 0.02 -0.18 -0.04 3.22 3.00 1r48A41 ARG 33 HD3 -0.00 0.01 -0.09 -0.04 3.22 3.09