============================================================================= 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 -6.229 7.623 3.549 -99.200 -91.000 HIS 31 0.900 -7.099 -15.746 2.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r48A42 CYS 1 H -0.00 0.00 -0.09 -0.55 8.50 7.86 1r48A42 CYS 1 HA -0.00 -0.08 0.18 -0.75 4.58 3.93 1r48A42 CYS 1 HB2 -0.00 -0.03 0.01 -0.04 2.97 2.91 1r48A42 CYS 1 HB3 -0.00 0.02 0.05 -0.04 2.97 2.99 1r48A42 GLY 2 H 0.00 0.16 0.06 -0.55 8.43 8.11 1r48A42 GLY 2 HA2 0.00 -0.04 0.36 -0.51 4.01 3.82 1r48A42 GLY 2 HA3 0.00 0.01 0.50 -0.51 4.01 4.01 1r48A42 GLY 3 H 0.00 0.13 0.20 -0.55 8.43 8.21 1r48A42 GLY 3 HA2 -0.00 0.02 0.28 -0.51 4.01 3.80 1r48A42 GLY 3 HA3 -0.00 0.14 0.32 -0.51 4.01 3.96 1r48A42 ASP 4 H 0.00 -0.25 -0.36 -0.55 8.40 7.24 1r48A42 ASP 4 HA 0.00 0.35 0.92 -0.75 4.63 5.14 1r48A42 ASP 4 HB2 0.00 0.25 -0.09 -0.04 2.71 2.83 1r48A42 ASP 4 HB3 0.00 -0.37 0.13 -0.04 2.70 2.42 1r48A42 ASN 5 H 0.00 -0.14 0.17 -0.55 8.53 8.02 1r48A42 ASN 5 HA 0.00 0.27 0.74 -0.75 4.76 5.02 1r48A42 ASN 5 HB2 0.00 0.06 -0.17 -0.04 2.88 2.74 1r48A42 ASN 5 HB3 0.00 -0.00 0.03 -0.04 2.79 2.78 1r48A42 ASN 5 HD21 0.00 -0.10 -0.08 -0.04 7.03 6.82 1r48A42 ASN 5 HD22 0.00 0.06 0.01 -0.04 7.74 7.78 1r48A42 ILE 6 H 0.00 0.07 0.22 -0.55 8.25 8.00 1r48A42 ILE 6 HA 0.00 0.21 0.51 -0.75 4.18 4.15 1r48A42 ILE 6 HB 0.00 -0.04 0.13 -0.04 1.89 1.94 1r48A42 ILE 6 HG12 0.00 0.07 0.09 -0.04 1.49 1.61 1r48A42 ILE 6 HG13 0.00 -0.10 0.18 -0.04 1.21 1.25 1r48A42 ILE 6 HG23 0.00 0.04 0.02 -0.04 0.93 0.95 1r48A42 ILE 6 HD13 0.00 0.04 0.05 -0.04 0.88 0.93 1r48A42 GLU 7 H 0.00 0.01 0.03 -0.55 8.60 8.09 1r48A42 GLU 7 HA 0.00 0.16 0.38 -0.75 4.29 4.07 1r48A42 GLU 7 HB2 0.00 0.02 0.20 -0.04 2.09 2.28 1r48A42 GLU 7 HB3 0.00 -0.13 0.08 -0.04 1.99 1.90 1r48A42 GLU 7 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1r48A42 GLU 7 HG3 0.00 0.07 0.05 -0.04 2.34 2.42 1r48A42 GLN 8 H 0.00 -0.02 -0.72 -0.55 8.47 7.18 1r48A42 GLN 8 HA 0.00 0.11 0.47 -0.75 4.36 4.18 1r48A42 GLN 8 HB2 0.00 -0.07 -0.10 -0.04 2.15 1.95 1r48A42 GLN 8 HB3 0.01 0.17 -0.03 -0.04 2.02 2.13 1r48A42 GLN 8 HG2 0.01 0.06 -0.04 -0.04 2.40 2.39 1r48A42 GLN 8 HG3 0.01 -0.02 0.02 -0.04 2.39 2.36 1r48A42 GLN 8 HE21 0.00 0.03 -0.02 -0.04 6.97 6.94 1r48A42 GLN 8 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 1r48A42 LYS 9 H 0.01 0.29 -0.16 -0.55 8.42 8.00 1r48A42 LYS 9 HA 0.01 0.07 0.44 -0.75 4.32 4.09 1r48A42 LYS 9 HB2 0.01 0.09 0.32 -0.04 1.87 2.25 1r48A42 LYS 9 HB3 0.01 -0.02 0.03 -0.04 1.79 1.76 1r48A42 LYS 9 HG2 0.01 0.00 0.07 -0.04 1.46 1.50 1r48A42 LYS 9 HG3 0.01 0.11 0.08 -0.04 1.46 1.62 1r48A42 LYS 9 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 1r48A42 LYS 9 HD3 0.00 -0.05 0.04 -0.04 1.68 1.63 1r48A42 LYS 9 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1r48A42 LYS 9 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1r48A42 ILE 10 H 0.01 0.43 -0.16 -0.55 8.25 7.98 1r48A42 ILE 10 HA 0.01 0.07 0.51 -0.75 4.18 4.02 1r48A42 ILE 10 HB 0.01 -0.01 0.00 -0.04 1.89 1.85 1r48A42 ILE 10 HG12 0.01 -0.00 0.16 -0.04 1.49 1.61 1r48A42 ILE 10 HG13 0.01 0.09 0.13 -0.04 1.21 1.40 1r48A42 ILE 10 HG23 0.01 0.02 0.01 -0.04 0.93 0.92 1r48A42 ILE 10 HD13 0.00 -0.02 0.02 -0.04 0.88 0.84 1r48A42 ASP 11 H 0.01 0.39 -0.16 -0.55 8.40 8.09 1r48A42 ASP 11 HA 0.01 0.00 0.35 -0.75 4.63 4.24 1r48A42 ASP 11 HB2 0.01 0.10 0.20 -0.04 2.71 2.98 1r48A42 ASP 11 HB3 0.00 0.01 -0.00 -0.04 2.70 2.67 1r48A42 ASP 12 H 0.02 0.29 -0.65 -0.55 8.40 7.52 1r48A42 ASP 12 HA 0.07 0.06 0.45 -0.75 4.63 4.45 1r48A42 ASP 12 HB2 0.02 0.25 0.18 -0.04 2.71 3.12 1r48A42 ASP 12 HB3 0.03 -0.03 0.00 -0.04 2.70 2.66 1r48A42 ILE 13 H 0.03 0.32 -0.05 -0.55 8.25 8.00 1r48A42 ILE 13 HA 0.02 0.03 0.47 -0.75 4.18 3.95 1r48A42 ILE 13 HB 0.02 0.07 0.22 -0.04 1.89 2.16 1r48A42 ILE 13 HG12 0.01 -0.02 0.08 -0.04 1.49 1.52 1r48A42 ILE 13 HG13 0.01 0.31 0.26 -0.04 1.21 1.75 1r48A42 ILE 13 HG23 0.01 -0.03 0.01 -0.04 0.93 0.88 1r48A42 ILE 13 HD13 0.01 -0.03 0.01 -0.04 0.88 0.82 1r48A42 ASP 14 H 0.03 0.79 -0.03 -0.55 8.40 8.65 1r48A42 ASP 14 HA 0.03 -0.02 0.36 -0.75 4.63 4.24 1r48A42 ASP 14 HB2 0.02 0.02 0.06 -0.04 2.71 2.77 1r48A42 ASP 14 HB3 0.02 0.13 0.01 -0.04 2.70 2.82 1r48A42 HIS 15 H 0.12 0.37 -0.61 -0.55 8.41 7.75 1r48A42 HIS 15 HA 0.00 0.04 0.52 -0.75 4.63 4.44 1r48A42 HIS 15 HB2 0.00 0.07 0.15 -0.04 3.26 3.44 1r48A42 HIS 15 HB3 0.00 0.15 0.11 -0.04 3.20 3.42 1r48A42 HIS 15 HD2 0.00 0.00 0.02 -0.04 6.97 6.95 1r48A42 HIS 15 HE1 0.00 -0.01 0.04 -0.04 7.75 7.74 1r48A42 GLU 16 H 0.06 0.46 -0.11 -0.55 8.60 8.46 1r48A42 GLU 16 HA -0.06 0.09 0.71 -0.75 4.29 4.28 1r48A42 GLU 16 HB2 0.00 0.04 0.16 -0.04 2.09 2.25 1r48A42 GLU 16 HB3 -0.02 -0.04 0.10 -0.04 1.99 1.98 1r48A42 GLU 16 HG2 0.00 0.24 0.15 -0.04 2.34 2.69 1r48A42 GLU 16 HG3 -0.00 -0.07 0.00 -0.04 2.34 2.23 1r48A42 ILE 17 H 0.03 0.79 0.11 -0.55 8.25 8.63 1r48A42 ILE 17 HA 0.01 0.04 0.41 -0.75 4.18 3.89 1r48A42 ILE 17 HB 0.02 0.08 0.06 -0.04 1.89 2.01 1r48A42 ILE 17 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.43 1r48A42 ILE 17 HG13 0.02 0.21 -0.02 -0.04 1.21 1.38 1r48A42 ILE 17 HG23 0.01 -0.01 0.02 -0.04 0.93 0.91 1r48A42 ILE 17 HD13 0.02 -0.04 -0.26 -0.04 0.88 0.56 1r48A42 ALA 18 H 0.05 0.31 -0.42 -0.55 8.40 7.79 1r48A42 ALA 18 HA 0.03 0.07 0.60 -0.75 4.34 4.27 1r48A42 ALA 18 HB3 0.06 0.06 0.06 -0.04 1.41 1.56 1r48A42 ASP 19 H 0.02 0.30 -0.21 -0.55 8.40 7.96 1r48A42 ASP 19 HA 0.01 0.03 0.38 -0.75 4.63 4.28 1r48A42 ASP 19 HB2 -0.06 0.08 0.27 -0.04 2.71 2.96 1r48A42 ASP 19 HB3 -0.05 -0.03 0.04 -0.04 2.70 2.62 1r48A42 LEU 20 H 0.00 0.34 -0.48 -0.55 8.37 7.69 1r48A42 LEU 20 HA -0.00 0.09 0.52 -0.75 4.35 4.21 1r48A42 LEU 20 HB2 0.00 0.05 0.12 -0.04 1.64 1.78 1r48A42 LEU 20 HB3 0.00 -0.02 0.02 -0.04 1.64 1.60 1r48A42 LEU 20 HG -0.00 0.27 0.07 -0.04 1.64 1.94 1r48A42 LEU 20 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1r48A42 LEU 20 HD23 -0.01 -0.04 -0.07 -0.04 0.89 0.73 1r48A42 GLN 21 H 0.01 0.38 -0.01 -0.55 8.47 8.30 1r48A42 GLN 21 HA 0.01 0.02 0.41 -0.75 4.36 4.05 1r48A42 GLN 21 HB2 0.01 0.16 0.24 -0.04 2.15 2.52 1r48A42 GLN 21 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 1r48A42 GLN 21 HG2 0.01 0.00 0.00 -0.04 2.40 2.37 1r48A42 GLN 21 HG3 0.01 -0.05 0.09 -0.04 2.39 2.40 1r48A42 GLN 21 HE21 0.00 -0.02 0.03 -0.04 6.97 6.95 1r48A42 GLN 21 HE22 0.00 0.00 0.02 -0.04 7.69 7.67 1r48A42 ALA 22 H 0.01 0.72 -0.20 -0.55 8.40 8.38 1r48A42 ALA 22 HA 0.01 -0.00 0.44 -0.75 4.34 4.03 1r48A42 ALA 22 HB3 0.02 0.04 0.05 -0.04 1.41 1.47 1r48A42 LYS 23 H 0.01 0.30 -0.49 -0.55 8.42 7.69 1r48A42 LYS 23 HA 0.01 0.02 0.52 -0.75 4.32 4.12 1r48A42 LYS 23 HB2 0.00 0.29 0.35 -0.04 1.87 2.47 1r48A42 LYS 23 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 1r48A42 LYS 23 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 1r48A42 LYS 23 HG3 0.01 -0.05 0.10 -0.04 1.46 1.47 1r48A42 LYS 23 HD2 -0.00 -0.07 0.03 -0.04 1.69 1.61 1r48A42 LYS 23 HD3 -0.00 0.22 0.11 -0.04 1.68 1.96 1r48A42 LYS 23 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1r48A42 LYS 23 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.91 1r48A42 ARG 24 H 0.01 0.50 -0.10 -0.55 8.46 8.32 1r48A42 ARG 24 HA 0.03 0.06 0.48 -0.75 4.34 4.15 1r48A42 ARG 24 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 1r48A42 ARG 24 HB3 0.01 0.05 0.07 -0.04 1.80 1.89 1r48A42 ARG 24 HG2 0.03 -0.01 0.04 -0.04 1.67 1.68 1r48A42 ARG 24 HG3 0.02 -0.01 0.03 -0.04 1.67 1.67 1r48A42 ARG 24 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1r48A42 ARG 24 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1r48A42 THR 25 H 0.01 0.50 -0.10 -0.55 8.28 8.14 1r48A42 THR 25 HA -0.01 0.05 0.44 -0.75 4.39 4.11 1r48A42 THR 25 HB -0.00 0.03 0.08 -0.04 4.32 4.38 1r48A42 THR 25 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.17 1r48A42 ARG 26 H 0.01 0.49 -0.07 -0.55 8.46 8.33 1r48A42 ARG 26 HA 0.01 -0.00 0.34 -0.75 4.34 3.93 1r48A42 ARG 26 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 1r48A42 ARG 26 HB3 0.01 0.03 0.15 -0.04 1.80 1.95 1r48A42 ARG 26 HG2 0.01 0.18 0.29 -0.04 1.67 2.11 1r48A42 ARG 26 HG3 0.02 0.07 0.02 -0.04 1.67 1.74 1r48A42 ARG 26 HD2 0.01 -0.03 0.06 -0.04 3.22 3.22 1r48A42 ARG 26 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 1r48A42 LEU 27 H 0.03 0.29 -0.62 -0.55 8.37 7.53 1r48A42 LEU 27 HA 0.08 0.02 0.43 -0.75 4.35 4.13 1r48A42 LEU 27 HB2 0.07 0.17 0.19 -0.04 1.64 2.03 1r48A42 LEU 27 HB3 0.20 -0.02 -0.02 -0.04 1.64 1.75 1r48A42 LEU 27 HG 0.05 -0.05 0.05 -0.04 1.64 1.65 1r48A42 LEU 27 HD13 0.03 -0.01 0.02 -0.04 0.93 0.92 1r48A42 LEU 27 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 1r48A42 VAL 28 H 0.00 0.42 -0.15 -0.55 8.24 7.96 1r48A42 VAL 28 HA -0.69 0.06 0.37 -0.75 4.13 3.11 1r48A42 VAL 28 HB -0.09 0.06 0.16 -0.04 2.12 2.22 1r48A42 VAL 28 HG13 -0.20 -0.01 -0.06 -0.04 0.97 0.67 1r48A42 VAL 28 HG23 -0.04 -0.05 0.05 -0.04 0.95 0.87 1r48A42 GLN 29 H -0.04 0.63 -0.13 -0.55 8.47 8.39 1r48A42 GLN 29 HA -0.04 -0.02 0.31 -0.75 4.36 3.85 1r48A42 GLN 29 HB2 -0.00 0.20 0.10 -0.04 2.15 2.40 1r48A42 GLN 29 HB3 -0.01 -0.05 0.03 -0.04 2.02 1.95 1r48A42 GLN 29 HG2 -0.02 0.07 -0.04 -0.04 2.40 2.37 1r48A42 GLN 29 HG3 -0.01 -0.06 -0.05 -0.04 2.39 2.23 1r48A42 GLN 29 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.85 1r48A42 GLN 29 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1r48A42 GLN 30 H 0.03 0.27 -0.72 -0.55 8.47 7.51 1r48A42 GLN 30 HA 0.04 -0.01 0.50 -0.75 4.36 4.14 1r48A42 GLN 30 HB2 0.17 0.28 0.16 -0.04 2.15 2.71 1r48A42 GLN 30 HB3 0.07 -0.11 0.08 -0.04 2.02 2.03 1r48A42 GLN 30 HG2 0.04 0.28 0.11 -0.04 2.40 2.79 1r48A42 GLN 30 HG3 0.05 -0.09 0.04 -0.04 2.39 2.35 1r48A42 GLN 30 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 1r48A42 GLN 30 HE22 0.02 -0.05 0.01 -0.04 7.69 7.63 1r48A42 HIS 31 H -0.02 0.37 -0.29 -0.55 8.41 7.92 1r48A42 HIS 31 HA 0.00 0.09 0.83 -0.75 4.63 4.79 1r48A42 HIS 31 HB2 0.00 -0.08 0.13 -0.04 3.26 3.27 1r48A42 HIS 31 HB3 0.00 -0.00 -0.10 -0.04 3.20 3.06 1r48A42 HIS 31 HD2 0.00 -0.04 0.06 -0.04 6.97 6.94 1r48A42 HIS 31 HE1 -0.00 -0.10 -0.33 -0.04 7.75 7.27 1r48A42 PRO 32 HA -0.14 0.08 0.46 -0.51 4.44 4.33 1r48A42 PRO 32 HB2 -0.04 -0.05 -0.01 -0.04 2.28 2.14 1r48A42 PRO 32 HB3 -0.06 0.01 0.02 -0.04 2.02 1.94 1r48A42 PRO 32 HG2 -0.01 -0.06 -0.03 -0.04 2.03 1.89 1r48A42 PRO 32 HG3 -0.02 0.08 0.04 -0.04 2.03 2.08 1r48A42 PRO 32 HD2 0.01 0.04 -0.03 -0.04 3.68 3.66 1r48A42 PRO 32 HD3 -0.02 0.37 -0.43 -0.04 3.65 3.53 1r48A42 ARG 33 H 0.01 0.15 -0.33 -0.55 8.46 7.74 1r48A42 ARG 33 HA 0.00 0.09 0.22 -0.75 4.34 3.90 1r48A42 ARG 33 HB2 0.03 0.03 0.02 -0.04 1.90 1.94 1r48A42 ARG 33 HB3 0.02 -0.01 0.04 -0.04 1.80 1.81 1r48A42 ARG 33 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 1r48A42 ARG 33 HG3 0.01 0.00 -0.02 -0.04 1.67 1.61 1r48A42 ARG 33 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 1r48A42 ARG 33 HD3 0.03 0.05 0.03 -0.04 3.22 3.28