============================================================================= 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. TYR 16 0.840 65.447 34.884 6.771 -99.200 -91.000 HIS 17 0.900 56.002 39.359 7.169 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uo5B1 MET 2 HA -0.00 0.02 0.25 -0.75 4.52 4.03 1uo5B1 MET 2 HB2 0.00 0.06 0.09 -0.04 2.15 2.26 1uo5B1 MET 2 HB3 0.00 -0.01 0.04 -0.04 2.03 2.02 1uo5B1 MET 2 HG2 0.00 0.02 0.04 -0.04 2.63 2.65 1uo5B1 MET 2 HG3 0.00 0.06 0.01 -0.04 2.56 2.58 1uo5B1 MET 2 HE3 0.00 0.02 -0.01 -0.04 2.10 2.07 1uo5B1 LYS 3 H 0.00 0.22 0.14 -0.55 8.42 8.22 1uo5B1 LYS 3 HA 0.00 0.09 0.60 -0.75 4.32 4.25 1uo5B1 LYS 3 HB2 0.00 0.04 0.15 -0.04 1.87 2.02 1uo5B1 LYS 3 HB3 0.00 0.02 0.13 -0.04 1.79 1.90 1uo5B1 LYS 3 HG2 0.00 0.04 0.02 -0.04 1.46 1.48 1uo5B1 LYS 3 HG3 0.00 -0.02 -0.05 -0.04 1.46 1.35 1uo5B1 LYS 3 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 1uo5B1 LYS 3 HD3 0.00 -0.02 0.10 -0.04 1.68 1.73 1uo5B1 LYS 3 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1uo5B1 LYS 3 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1uo5B1 GLN 4 H 0.00 0.22 -0.20 -0.55 8.47 7.94 1uo5B1 GLN 4 HA 0.00 0.09 0.41 -0.75 4.36 4.11 1uo5B1 GLN 4 HB2 -0.00 0.07 0.03 -0.04 2.15 2.21 1uo5B1 GLN 4 HB3 -0.00 0.02 -0.02 -0.04 2.02 1.98 1uo5B1 GLN 4 HG2 0.00 -0.02 0.01 -0.04 2.40 2.35 1uo5B1 GLN 4 HG3 0.00 0.05 0.00 -0.04 2.39 2.40 1uo5B1 GLN 4 HE21 0.00 0.03 -0.05 -0.04 6.97 6.91 1uo5B1 GLN 4 HE22 0.00 -0.00 -0.05 -0.04 7.69 7.59 1uo5B1 ILE 5 H -0.00 0.17 -0.20 -0.55 8.25 7.67 1uo5B1 ILE 5 HA -0.00 0.04 0.58 -0.75 4.18 4.05 1uo5B1 ILE 5 HB -0.00 0.14 0.18 -0.04 1.89 2.17 1uo5B1 ILE 5 HG12 -0.00 -0.01 0.05 -0.04 1.49 1.49 1uo5B1 ILE 5 HG13 -0.00 0.08 0.09 -0.04 1.21 1.34 1uo5B1 ILE 5 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.83 1uo5B1 ILE 5 HD13 -0.00 0.00 0.04 -0.04 0.88 0.88 1uo5B1 GLU 6 H 0.00 0.59 -0.21 -0.55 8.60 8.44 1uo5B1 GLU 6 HA 0.00 0.00 0.42 -0.75 4.29 3.96 1uo5B1 GLU 6 HB2 0.00 0.15 0.15 -0.04 2.09 2.36 1uo5B1 GLU 6 HB3 0.00 -0.04 0.07 -0.04 1.99 1.98 1uo5B1 GLU 6 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 1uo5B1 GLU 6 HG3 0.00 0.11 0.08 -0.04 2.34 2.49 1uo5B1 ASP 7 H 0.00 0.36 -0.20 -0.55 8.40 8.01 1uo5B1 ASP 7 HA 0.00 0.04 0.58 -0.75 4.63 4.50 1uo5B1 ASP 7 HB2 0.00 0.08 0.03 -0.04 2.71 2.77 1uo5B1 ASP 7 HB3 0.00 -0.04 0.03 -0.04 2.70 2.66 1uo5B1 LYS 8 H -0.00 0.40 -0.28 -0.55 8.42 7.98 1uo5B1 LYS 8 HA -0.00 0.05 0.65 -0.75 4.32 4.27 1uo5B1 LYS 8 HB2 -0.00 0.06 0.20 -0.04 1.87 2.09 1uo5B1 LYS 8 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.72 1uo5B1 LYS 8 HG2 -0.00 0.15 0.06 -0.04 1.46 1.63 1uo5B1 LYS 8 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.41 1uo5B1 LYS 8 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 1uo5B1 LYS 8 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 1uo5B1 LYS 8 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1uo5B1 LYS 8 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1uo5B1 ALA 9 H -0.00 0.80 0.13 -0.55 8.40 8.78 1uo5B1 ALA 9 HA -0.01 -0.01 0.61 -0.75 4.34 4.18 1uo5B1 ALA 9 HB3 -0.01 0.01 0.07 -0.04 1.41 1.45 1uo5B1 GLU 10 H 0.00 0.58 -0.10 -0.55 8.60 8.54 1uo5B1 GLU 10 HA 0.01 -0.00 0.65 -0.75 4.29 4.19 1uo5B1 GLU 10 HB2 0.01 0.17 0.17 -0.04 2.09 2.40 1uo5B1 GLU 10 HB3 0.02 -0.04 -0.08 -0.04 1.99 1.85 1uo5B1 GLU 10 HG2 0.02 -0.06 0.05 -0.04 2.34 2.32 1uo5B1 GLU 10 HG3 0.01 0.05 0.11 -0.04 2.34 2.47 1uo5B1 GLU 11 H 0.00 0.58 -0.03 -0.55 8.60 8.61 1uo5B1 GLU 11 HA 0.01 0.03 0.68 -0.75 4.29 4.26 1uo5B1 GLU 11 HB2 -0.00 0.09 0.01 -0.04 2.09 2.14 1uo5B1 GLU 11 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 1uo5B1 GLU 11 HG2 0.00 -0.07 0.09 -0.04 2.34 2.33 1uo5B1 GLU 11 HG3 0.00 0.54 0.29 -0.04 2.34 3.13 1uo5B1 ILE 12 H -0.02 0.51 -0.22 -0.55 8.25 7.97 1uo5B1 ILE 12 HA -0.02 0.02 0.45 -0.75 4.18 3.88 1uo5B1 ILE 12 HB -0.03 0.18 0.31 -0.04 1.89 2.31 1uo5B1 ILE 12 HG12 -0.02 -0.04 0.04 -0.04 1.49 1.43 1uo5B1 ILE 12 HG13 -0.01 0.03 0.03 -0.04 1.21 1.21 1uo5B1 ILE 12 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.73 1uo5B1 ILE 12 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.73 1uo5B1 LEU 13 H -0.06 0.62 -0.03 -0.55 8.37 8.36 1uo5B1 LEU 13 HA -0.31 -0.03 0.45 -0.75 4.35 3.70 1uo5B1 LEU 13 HB2 -0.06 0.08 0.24 -0.04 1.64 1.87 1uo5B1 LEU 13 HB3 -0.26 -0.04 0.09 -0.04 1.64 1.39 1uo5B1 LEU 13 HG -0.11 -0.04 0.06 -0.04 1.64 1.50 1uo5B1 LEU 13 HD13 -0.03 0.03 -0.01 -0.04 0.93 0.88 1uo5B1 LEU 13 HD23 -0.20 -0.01 0.03 -0.04 0.89 0.66 1uo5B1 SER 14 H -0.02 0.51 -0.33 -0.55 8.46 8.08 1uo5B1 SER 14 HA 0.16 -0.02 -0.01 -0.75 4.49 3.87 1uo5B1 SER 14 HB2 0.07 -0.05 0.12 -0.04 3.95 4.05 1uo5B1 SER 14 HB3 0.03 0.15 0.32 -0.04 3.93 4.39 1uo5B1 LYS 15 H -0.00 0.53 -0.26 -0.55 8.42 8.14 1uo5B1 LYS 15 HA 0.09 0.00 0.51 -0.75 4.32 4.17 1uo5B1 LYS 15 HB2 -0.00 0.19 0.22 -0.04 1.87 2.23 1uo5B1 LYS 15 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.69 1uo5B1 LYS 15 HG2 0.01 0.04 0.04 -0.04 1.46 1.51 1uo5B1 LYS 15 HG3 0.02 -0.05 0.03 -0.04 1.46 1.43 1uo5B1 LYS 15 HD2 0.08 -0.04 0.04 -0.04 1.69 1.72 1uo5B1 LYS 15 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 1uo5B1 LYS 15 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 1uo5B1 LYS 15 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 1uo5B1 LEU 16 H -0.08 0.59 -0.08 -0.55 8.37 8.25 1uo5B1 LEU 16 HA -0.04 -0.01 0.51 -0.75 4.35 4.05 1uo5B1 LEU 16 HB2 -0.26 0.11 0.24 -0.04 1.64 1.69 1uo5B1 LEU 16 HB3 -0.18 -0.06 0.02 -0.04 1.64 1.38 1uo5B1 LEU 16 HG -0.07 0.09 0.06 -0.04 1.64 1.68 1uo5B1 LEU 16 HD13 -0.11 -0.03 -0.11 -0.04 0.93 0.64 1uo5B1 LEU 16 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.81 1uo5B1 TYR 17 H -0.18 0.65 0.02 -0.55 8.29 8.22 1uo5B1 TYR 17 HA 0.02 0.01 0.63 -0.75 4.56 4.47 1uo5B1 TYR 17 HB2 0.04 0.10 0.08 -0.04 3.06 3.25 1uo5B1 TYR 17 HB3 0.03 -0.04 0.00 -0.04 2.98 2.94 1uo5B1 TYR 17 HD2 0.02 -0.01 -0.04 -0.04 7.15 7.08 1uo5B1 TYR 17 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 1uo5B1 HIS 18 H 0.22 0.53 -0.13 -0.55 8.41 8.48 1uo5B1 HIS 18 HA 0.05 -0.00 0.53 -0.75 4.63 4.45 1uo5B1 HIS 18 HB2 0.04 0.09 0.18 -0.04 3.26 3.53 1uo5B1 HIS 18 HB3 0.03 0.11 0.19 -0.04 3.20 3.48 1uo5B1 HIS 18 HD2 0.01 0.01 0.00 -0.04 6.97 6.95 1uo5B1 HIS 18 HE1 0.01 -0.01 0.01 -0.04 7.75 7.73 1uo5B1 ILE 19 H 0.02 0.60 -0.11 -0.55 8.25 8.22 1uo5B1 ILE 19 HA -0.15 0.01 0.45 -0.75 4.18 3.74 1uo5B1 ILE 19 HB -0.02 0.11 0.26 -0.04 1.89 2.20 1uo5B1 ILE 19 HG12 -0.05 -0.06 0.06 -0.04 1.49 1.40 1uo5B1 ILE 19 HG13 -0.04 0.04 0.09 -0.04 1.21 1.26 1uo5B1 ILE 19 HG23 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1uo5B1 ILE 19 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.77 1uo5B1 GLU 20 H 0.03 0.63 -0.04 -0.55 8.60 8.67 1uo5B1 GLU 20 HA 0.01 -0.02 0.34 -0.75 4.29 3.87 1uo5B1 GLU 20 HB2 0.10 0.14 0.20 -0.04 2.09 2.49 1uo5B1 GLU 20 HB3 0.06 -0.05 -0.08 -0.04 1.99 1.88 1uo5B1 GLU 20 HG2 0.03 -0.06 0.05 -0.04 2.34 2.32 1uo5B1 GLU 20 HG3 0.03 0.18 0.11 -0.04 2.34 2.62 1uo5B1 ASN 21 H 0.04 0.42 -0.43 -0.55 8.53 8.01 1uo5B1 ASN 21 HA 0.03 0.07 0.75 -0.75 4.76 4.84 1uo5B1 ASN 21 HB2 0.09 0.12 0.20 -0.04 2.88 3.24 1uo5B1 ASN 21 HB3 0.06 -0.07 0.01 -0.04 2.79 2.74 1uo5B1 ASN 21 HD21 0.04 -0.06 -0.04 -0.04 7.03 6.93 1uo5B1 ASN 21 HD22 0.11 -0.03 -0.03 -0.04 7.74 7.75 1uo5B1 GLU 22 H -0.10 0.82 0.12 -0.55 8.60 8.90 1uo5B1 GLU 22 HA -0.04 -0.01 0.57 -0.75 4.29 4.06 1uo5B1 GLU 22 HB2 -0.15 0.06 0.16 -0.04 2.09 2.12 1uo5B1 GLU 22 HB3 -0.10 -0.06 0.08 -0.04 1.99 1.87 1uo5B1 GLU 22 HG2 -0.20 -0.06 0.07 -0.04 2.34 2.11 1uo5B1 GLU 22 HG3 -0.48 0.34 0.16 -0.04 2.34 2.32 1uo5B1 LEU 23 H -0.04 0.66 -0.14 -0.55 8.37 8.30 1uo5B1 LEU 23 HA -0.02 0.00 0.35 -0.75 4.35 3.93 1uo5B1 LEU 23 HB2 -0.01 0.11 0.12 -0.04 1.64 1.82 1uo5B1 LEU 23 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.52 1uo5B1 LEU 23 HG -0.03 0.04 0.04 -0.04 1.64 1.64 1uo5B1 LEU 23 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1uo5B1 LEU 23 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 1uo5B1 ALA 24 H -0.00 0.35 -0.34 -0.55 8.40 7.86 1uo5B1 ALA 24 HA 0.00 -0.00 0.47 -0.75 4.34 4.05 1uo5B1 ALA 24 HB3 0.01 0.04 0.16 -0.04 1.41 1.57 1uo5B1 ARG 25 H -0.00 0.54 -0.11 -0.55 8.46 8.34 1uo5B1 ARG 25 HA 0.00 -0.01 0.56 -0.75 4.34 4.14 1uo5B1 ARG 25 HB2 0.01 0.09 0.19 -0.04 1.90 2.14 1uo5B1 ARG 25 HB3 -0.00 0.13 0.15 -0.04 1.80 2.04 1uo5B1 ARG 25 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 1uo5B1 ARG 25 HG3 0.01 -0.02 0.07 -0.04 1.67 1.68 1uo5B1 ARG 25 HD2 0.02 -0.00 0.02 -0.04 3.22 3.22 1uo5B1 ARG 25 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 1uo5B1 ILE 26 H -0.01 0.51 -0.16 -0.55 8.25 8.04 1uo5B1 ILE 26 HA -0.00 0.02 0.65 -0.75 4.18 4.09 1uo5B1 ILE 26 HB -0.01 0.12 0.16 -0.04 1.89 2.12 1uo5B1 ILE 26 HG12 -0.01 -0.05 0.03 -0.04 1.49 1.42 1uo5B1 ILE 26 HG13 -0.01 0.02 0.02 -0.04 1.21 1.20 1uo5B1 ILE 26 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.78 1uo5B1 ILE 26 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.73 1uo5B1 LYS 27 H -0.00 0.51 -0.13 -0.55 8.42 8.24 1uo5B1 LYS 27 HA -0.00 -0.00 0.49 -0.75 4.32 4.05 1uo5B1 LYS 27 HB2 -0.00 0.03 0.16 -0.04 1.87 2.02 1uo5B1 LYS 27 HB3 -0.00 0.16 0.22 -0.04 1.79 2.13 1uo5B1 LYS 27 HG2 0.00 -0.00 -0.15 -0.04 1.46 1.27 1uo5B1 LYS 27 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.41 1uo5B1 LYS 27 HD2 0.00 -0.04 0.00 -0.04 1.69 1.61 1uo5B1 LYS 27 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 1uo5B1 LYS 27 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 1uo5B1 LYS 27 HE3 0.00 0.05 -0.01 -0.04 2.99 2.99 1uo5B1 LYS 28 H 0.00 0.49 -0.15 -0.55 8.42 8.21 1uo5B1 LYS 28 HA 0.00 0.01 0.38 -0.75 4.32 3.96 1uo5B1 LYS 28 HB2 0.00 0.16 0.17 -0.04 1.87 2.16 1uo5B1 LYS 28 HB3 0.00 0.05 0.05 -0.04 1.79 1.86 1uo5B1 LYS 28 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.36 1uo5B1 LYS 28 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 1uo5B1 LYS 28 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1uo5B1 LYS 28 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1uo5B1 LYS 28 HE2 0.00 0.01 0.07 -0.04 2.99 3.03 1uo5B1 LYS 28 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1uo5B1 LEU 29 H 0.00 0.41 -0.24 -0.55 8.37 8.00 1uo5B1 LEU 29 HA 0.00 0.00 0.44 -0.75 4.35 4.04 1uo5B1 LEU 29 HB2 -0.00 0.06 0.18 -0.04 1.64 1.83 1uo5B1 LEU 29 HB3 0.00 -0.05 0.04 -0.04 1.64 1.58 1uo5B1 LEU 29 HG 0.00 0.56 0.27 -0.04 1.64 2.43 1uo5B1 LEU 29 HD13 0.00 -0.04 -0.00 -0.04 0.93 0.84 1uo5B1 LEU 29 HD23 0.00 -0.04 -0.02 -0.04 0.89 0.79 1uo5B1 LEU 30 H -0.00 0.64 0.02 -0.55 8.37 8.48 1uo5B1 LEU 30 HA -0.00 0.01 0.47 -0.75 4.35 4.07 1uo5B1 LEU 30 HB2 -0.00 0.09 0.18 -0.04 1.64 1.86 1uo5B1 LEU 30 HB3 -0.00 -0.04 0.08 -0.04 1.64 1.63 1uo5B1 LEU 30 HG -0.00 0.10 0.10 -0.04 1.64 1.80 1uo5B1 LEU 30 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.86 1uo5B1 LEU 30 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.85 1uo5B1 GLY 31 H -0.00 0.39 -0.47 -0.55 8.43 7.80 1uo5B1 GLY 31 HA2 -0.00 -0.00 0.16 -0.51 4.01 3.66 1uo5B1 GLY 31 HA3 0.00 -0.01 0.27 -0.51 4.01 3.75 1uo5B1 GLU 32 H 0.00 0.34 -0.28 -0.55 8.60 8.11 1uo5B1 GLU 32 HA 0.00 0.06 0.44 -0.75 4.29 4.04 1uo5B1 GLU 32 HB2 0.00 0.10 0.12 -0.04 2.09 2.26 1uo5B1 GLU 32 HB3 0.00 -0.09 0.08 -0.04 1.99 1.94 1uo5B1 GLU 32 HG2 0.00 -0.07 0.02 -0.04 2.34 2.25 1uo5B1 GLU 32 HG3 0.00 0.28 0.05 -0.04 2.34 2.63