============================================================================= 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 61.972 19.570 3.955 -99.200 -91.000 HIS 17 0.900 61.508 27.022 11.340 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uo5A1 MET 2 HA 0.00 -0.05 0.28 -0.75 4.52 3.99 1uo5A1 MET 2 HB2 0.00 0.12 0.09 -0.04 2.15 2.32 1uo5A1 MET 2 HB3 0.00 -0.13 0.04 -0.04 2.03 1.91 1uo5A1 MET 2 HG2 0.00 0.10 0.02 -0.04 2.63 2.71 1uo5A1 MET 2 HG3 0.00 -0.36 0.04 -0.04 2.56 2.20 1uo5A1 MET 2 HE3 0.00 0.03 0.02 -0.04 2.10 2.11 1uo5A1 LYS 3 H 0.00 0.17 0.16 -0.55 8.42 8.20 1uo5A1 LYS 3 HA 0.00 0.11 0.79 -0.75 4.32 4.47 1uo5A1 LYS 3 HB2 0.00 0.04 0.12 -0.04 1.87 1.99 1uo5A1 LYS 3 HB3 0.00 0.07 0.08 -0.04 1.79 1.90 1uo5A1 LYS 3 HG2 0.00 -0.01 0.08 -0.04 1.46 1.49 1uo5A1 LYS 3 HG3 0.00 0.01 -0.12 -0.04 1.46 1.31 1uo5A1 LYS 3 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1uo5A1 LYS 3 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 1uo5A1 LYS 3 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1uo5A1 LYS 3 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1uo5A1 GLN 4 H 0.00 0.11 0.03 -0.55 8.47 8.07 1uo5A1 GLN 4 HA 0.00 0.11 0.59 -0.75 4.36 4.31 1uo5A1 GLN 4 HB2 0.00 0.03 0.11 -0.04 2.15 2.25 1uo5A1 GLN 4 HB3 0.00 -0.00 0.03 -0.04 2.02 2.01 1uo5A1 GLN 4 HG2 0.00 0.01 -0.20 -0.04 2.40 2.17 1uo5A1 GLN 4 HG3 0.00 0.02 0.05 -0.04 2.39 2.42 1uo5A1 GLN 4 HE21 0.00 0.03 -0.02 -0.04 6.97 6.94 1uo5A1 GLN 4 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 1uo5A1 ILE 5 H 0.00 0.11 -0.48 -0.55 8.25 7.34 1uo5A1 ILE 5 HA 0.00 0.09 0.41 -0.75 4.18 3.93 1uo5A1 ILE 5 HB 0.00 0.16 0.08 -0.04 1.89 2.08 1uo5A1 ILE 5 HG12 0.00 0.02 -0.02 -0.04 1.49 1.45 1uo5A1 ILE 5 HG13 0.00 -0.12 -0.07 -0.04 1.21 0.99 1uo5A1 ILE 5 HG23 0.00 0.01 -0.10 -0.04 0.93 0.80 1uo5A1 ILE 5 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 1uo5A1 GLU 6 H 0.00 0.42 0.03 -0.55 8.60 8.51 1uo5A1 GLU 6 HA 0.01 0.03 0.59 -0.75 4.29 4.17 1uo5A1 GLU 6 HB2 0.01 0.11 0.19 -0.04 2.09 2.35 1uo5A1 GLU 6 HB3 0.01 -0.01 0.21 -0.04 1.99 2.16 1uo5A1 GLU 6 HG2 0.01 -0.01 -0.15 -0.04 2.34 2.15 1uo5A1 GLU 6 HG3 0.01 -0.03 0.07 -0.04 2.34 2.35 1uo5A1 ASP 7 H 0.01 0.61 -0.11 -0.55 8.40 8.36 1uo5A1 ASP 7 HA 0.01 0.00 0.47 -0.75 4.63 4.35 1uo5A1 ASP 7 HB2 0.00 0.14 0.20 -0.04 2.71 3.01 1uo5A1 ASP 7 HB3 0.01 -0.03 0.07 -0.04 2.70 2.71 1uo5A1 LYS 8 H 0.01 0.37 -0.41 -0.55 8.42 7.83 1uo5A1 LYS 8 HA 0.01 0.00 0.25 -0.75 4.32 3.83 1uo5A1 LYS 8 HB2 0.01 0.11 0.16 -0.04 1.87 2.11 1uo5A1 LYS 8 HB3 0.01 0.12 0.20 -0.04 1.79 2.08 1uo5A1 LYS 8 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 1uo5A1 LYS 8 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.37 1uo5A1 LYS 8 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1uo5A1 LYS 8 HD3 0.01 -0.07 0.09 -0.04 1.68 1.67 1uo5A1 LYS 8 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 1uo5A1 LYS 8 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 1uo5A1 ALA 9 H 0.01 0.43 -0.02 -0.55 8.40 8.28 1uo5A1 ALA 9 HA 0.01 0.01 0.41 -0.75 4.34 4.01 1uo5A1 ALA 9 HB3 0.01 0.04 0.16 -0.04 1.41 1.58 1uo5A1 GLU 10 H 0.02 0.69 0.02 -0.55 8.60 8.78 1uo5A1 GLU 10 HA 0.04 -0.04 0.54 -0.75 4.29 4.08 1uo5A1 GLU 10 HB2 0.02 0.15 0.10 -0.04 2.09 2.32 1uo5A1 GLU 10 HB3 0.02 -0.05 -0.03 -0.04 1.99 1.89 1uo5A1 GLU 10 HG2 0.03 -0.04 0.05 -0.04 2.34 2.33 1uo5A1 GLU 10 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 1uo5A1 GLU 11 H 0.02 0.35 -0.54 -0.55 8.60 7.89 1uo5A1 GLU 11 HA 0.02 -0.01 0.26 -0.75 4.29 3.80 1uo5A1 GLU 11 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 1uo5A1 GLU 11 HB3 0.01 0.13 0.27 -0.04 1.99 2.36 1uo5A1 GLU 11 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.28 1uo5A1 GLU 11 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 1uo5A1 ILE 12 H 0.02 0.67 0.09 -0.55 8.25 8.47 1uo5A1 ILE 12 HA 0.02 -0.04 0.37 -0.75 4.18 3.78 1uo5A1 ILE 12 HB 0.01 0.13 0.25 -0.04 1.89 2.24 1uo5A1 ILE 12 HG12 0.01 -0.05 0.03 -0.04 1.49 1.44 1uo5A1 ILE 12 HG13 0.01 0.09 0.11 -0.04 1.21 1.38 1uo5A1 ILE 12 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 1uo5A1 ILE 12 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.74 1uo5A1 LEU 13 H 0.03 0.59 0.03 -0.55 8.37 8.48 1uo5A1 LEU 13 HA -0.01 -0.04 0.59 -0.75 4.35 4.13 1uo5A1 LEU 13 HB2 0.04 0.05 0.14 -0.04 1.64 1.82 1uo5A1 LEU 13 HB3 0.09 0.15 0.14 -0.04 1.64 1.98 1uo5A1 LEU 13 HG 0.26 -0.01 -0.10 -0.04 1.64 1.74 1uo5A1 LEU 13 HD13 -0.10 -0.02 0.06 -0.04 0.93 0.82 1uo5A1 LEU 13 HD23 0.10 -0.00 -0.01 -0.04 0.89 0.94 1uo5A1 SER 14 H 0.08 0.48 -0.25 -0.55 8.46 8.22 1uo5A1 SER 14 HA 0.23 -0.02 0.46 -0.75 4.49 4.41 1uo5A1 SER 14 HB2 0.06 0.01 0.13 -0.04 3.95 4.11 1uo5A1 SER 14 HB3 0.05 0.16 0.23 -0.04 3.93 4.33 1uo5A1 LYS 15 H 0.06 0.58 0.02 -0.55 8.42 8.52 1uo5A1 LYS 15 HA 0.11 0.01 0.61 -0.75 4.32 4.29 1uo5A1 LYS 15 HB2 0.04 0.10 0.08 -0.04 1.87 2.05 1uo5A1 LYS 15 HB3 0.06 -0.06 0.03 -0.04 1.79 1.78 1uo5A1 LYS 15 HG2 0.03 0.24 0.09 -0.04 1.46 1.78 1uo5A1 LYS 15 HG3 0.03 -0.04 -0.00 -0.04 1.46 1.41 1uo5A1 LYS 15 HD2 0.04 -0.03 0.03 -0.04 1.69 1.69 1uo5A1 LYS 15 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 1uo5A1 LYS 15 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1uo5A1 LYS 15 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1uo5A1 LEU 16 H 0.02 0.48 -0.01 -0.55 8.37 8.32 1uo5A1 LEU 16 HA -0.02 -0.01 0.76 -0.75 4.35 4.33 1uo5A1 LEU 16 HB2 -0.10 0.12 0.24 -0.04 1.64 1.86 1uo5A1 LEU 16 HB3 -0.12 -0.05 0.08 -0.04 1.64 1.50 1uo5A1 LEU 16 HG -0.01 0.10 0.06 -0.04 1.64 1.75 1uo5A1 LEU 16 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 1uo5A1 LEU 16 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 1uo5A1 TYR 17 H 0.06 0.80 0.07 -0.55 8.29 8.68 1uo5A1 TYR 17 HA 0.02 -0.01 0.68 -0.75 4.56 4.49 1uo5A1 TYR 17 HB2 0.04 0.15 0.24 -0.04 3.06 3.45 1uo5A1 TYR 17 HB3 0.04 -0.06 0.00 -0.04 2.98 2.92 1uo5A1 TYR 17 HD2 0.01 0.00 0.00 -0.04 7.15 7.13 1uo5A1 TYR 17 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.78 1uo5A1 HIS 18 H 0.23 0.52 -0.13 -0.55 8.41 8.48 1uo5A1 HIS 18 HA 0.06 -0.00 0.45 -0.75 4.63 4.39 1uo5A1 HIS 18 HB2 0.04 0.03 0.14 -0.04 3.26 3.44 1uo5A1 HIS 18 HB3 0.03 0.16 0.18 -0.04 3.20 3.53 1uo5A1 HIS 18 HD2 0.03 -0.01 0.07 -0.04 6.97 7.01 1uo5A1 HIS 18 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 1uo5A1 ILE 19 H 0.03 0.62 -0.04 -0.55 8.25 8.30 1uo5A1 ILE 19 HA -0.17 -0.01 0.58 -0.75 4.18 3.82 1uo5A1 ILE 19 HB -0.03 0.14 0.27 -0.04 1.89 2.23 1uo5A1 ILE 19 HG12 -0.02 -0.06 0.08 -0.04 1.49 1.44 1uo5A1 ILE 19 HG13 0.02 0.08 0.13 -0.04 1.21 1.40 1uo5A1 ILE 19 HG23 -0.04 -0.02 -0.05 -0.04 0.93 0.77 1uo5A1 ILE 19 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.78 1uo5A1 GLU 20 H -0.03 0.50 -0.23 -0.55 8.60 8.30 1uo5A1 GLU 20 HA -0.03 -0.02 0.48 -0.75 4.29 3.96 1uo5A1 GLU 20 HB2 0.00 0.16 0.21 -0.04 2.09 2.42 1uo5A1 GLU 20 HB3 0.02 -0.04 0.03 -0.04 1.99 1.96 1uo5A1 GLU 20 HG2 -0.04 -0.05 0.04 -0.04 2.34 2.25 1uo5A1 GLU 20 HG3 -0.07 0.07 0.02 -0.04 2.34 2.32 1uo5A1 ASN 21 H 0.00 0.43 -0.09 -0.55 8.53 8.34 1uo5A1 ASN 21 HA 0.00 -0.01 0.67 -0.75 4.76 4.67 1uo5A1 ASN 21 HB2 -0.02 0.21 0.27 -0.04 2.88 3.30 1uo5A1 ASN 21 HB3 0.02 -0.05 0.03 -0.04 2.79 2.74 1uo5A1 ASN 21 HD21 0.08 -0.03 0.01 -0.04 7.03 7.04 1uo5A1 ASN 21 HD22 0.15 -0.01 0.04 -0.04 7.74 7.88 1uo5A1 GLU 22 H -0.21 0.64 -0.02 -0.55 8.60 8.45 1uo5A1 GLU 22 HA -0.08 -0.01 0.57 -0.75 4.29 4.02 1uo5A1 GLU 22 HB2 -0.15 0.16 0.21 -0.04 2.09 2.27 1uo5A1 GLU 22 HB3 -0.09 -0.06 0.05 -0.04 1.99 1.84 1uo5A1 GLU 22 HG2 -0.17 -0.05 0.06 -0.04 2.34 2.14 1uo5A1 GLU 22 HG3 -0.62 0.19 0.08 -0.04 2.34 1.96 1uo5A1 LEU 23 H -0.06 0.47 -0.23 -0.55 8.37 8.00 1uo5A1 LEU 23 HA -0.03 0.01 0.35 -0.75 4.35 3.92 1uo5A1 LEU 23 HB2 -0.03 0.12 0.17 -0.04 1.64 1.87 1uo5A1 LEU 23 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.55 1uo5A1 LEU 23 HG -0.04 0.07 0.04 -0.04 1.64 1.67 1uo5A1 LEU 23 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.77 1uo5A1 LEU 23 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1uo5A1 ALA 24 H -0.02 0.53 -0.05 -0.55 8.40 8.32 1uo5A1 ALA 24 HA -0.00 -0.01 0.54 -0.75 4.34 4.11 1uo5A1 ALA 24 HB3 0.00 0.03 0.10 -0.04 1.41 1.51 1uo5A1 ARG 25 H -0.01 0.53 -0.13 -0.55 8.46 8.29 1uo5A1 ARG 25 HA -0.00 0.01 0.68 -0.75 4.34 4.27 1uo5A1 ARG 25 HB2 -0.01 0.23 0.25 -0.04 1.90 2.32 1uo5A1 ARG 25 HB3 -0.00 -0.06 0.07 -0.04 1.80 1.77 1uo5A1 ARG 25 HG2 0.00 -0.06 0.06 -0.04 1.67 1.64 1uo5A1 ARG 25 HG3 -0.00 0.13 0.09 -0.04 1.67 1.85 1uo5A1 ARG 25 HD2 0.01 -0.01 0.03 -0.04 3.22 3.20 1uo5A1 ARG 25 HD3 0.01 -0.04 0.01 -0.04 3.22 3.17 1uo5A1 ILE 26 H -0.02 0.57 0.02 -0.55 8.25 8.27 1uo5A1 ILE 26 HA -0.01 0.00 0.42 -0.75 4.18 3.84 1uo5A1 ILE 26 HB -0.02 0.08 0.21 -0.04 1.89 2.12 1uo5A1 ILE 26 HG12 -0.01 -0.03 0.04 -0.04 1.49 1.44 1uo5A1 ILE 26 HG13 -0.02 0.08 0.09 -0.04 1.21 1.32 1uo5A1 ILE 26 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1uo5A1 ILE 26 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.76 1uo5A1 LYS 27 H -0.01 0.65 -0.10 -0.55 8.42 8.40 1uo5A1 LYS 27 HA -0.01 0.05 0.39 -0.75 4.32 4.01 1uo5A1 LYS 27 HB2 -0.01 0.09 0.15 -0.04 1.87 2.06 1uo5A1 LYS 27 HB3 -0.00 -0.11 -0.09 -0.04 1.79 1.54 1uo5A1 LYS 27 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 1uo5A1 LYS 27 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 1uo5A1 LYS 27 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1uo5A1 LYS 27 HD3 -0.01 0.02 -0.14 -0.04 1.68 1.51 1uo5A1 LYS 27 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1uo5A1 LYS 27 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1uo5A1 LYS 28 H -0.00 0.45 -0.08 -0.55 8.42 8.23 1uo5A1 LYS 28 HA -0.00 -0.05 0.67 -0.75 4.32 4.18 1uo5A1 LYS 28 HB2 -0.00 0.13 0.23 -0.04 1.87 2.18 1uo5A1 LYS 28 HB3 0.00 -0.04 0.02 -0.04 1.79 1.73 1uo5A1 LYS 28 HG2 0.00 -0.10 0.10 -0.04 1.46 1.42 1uo5A1 LYS 28 HG3 0.00 0.37 0.19 -0.04 1.46 1.98 1uo5A1 LYS 28 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1uo5A1 LYS 28 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 1uo5A1 LYS 28 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 1uo5A1 LYS 28 HE3 0.00 -0.02 0.01 -0.04 2.99 2.95 1uo5A1 LEU 29 H -0.00 0.69 0.04 -0.55 8.37 8.56 1uo5A1 LEU 29 HA -0.00 -0.02 0.51 -0.75 4.35 4.08 1uo5A1 LEU 29 HB2 -0.00 0.13 0.11 -0.04 1.64 1.84 1uo5A1 LEU 29 HB3 -0.00 -0.06 0.11 -0.04 1.64 1.65 1uo5A1 LEU 29 HG -0.00 0.06 0.06 -0.04 1.64 1.72 1uo5A1 LEU 29 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 1uo5A1 LEU 29 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 1uo5A1 LEU 30 H -0.00 0.25 -0.69 -0.55 8.37 7.38 1uo5A1 LEU 30 HA -0.00 0.11 0.86 -0.75 4.35 4.56 1uo5A1 LEU 30 HB2 -0.00 0.06 0.11 -0.04 1.64 1.77 1uo5A1 LEU 30 HB3 -0.00 -0.07 0.14 -0.04 1.64 1.67 1uo5A1 LEU 30 HG -0.00 0.16 -0.09 -0.04 1.64 1.66 1uo5A1 LEU 30 HD13 -0.00 -0.04 -0.06 -0.04 0.93 0.78 1uo5A1 LEU 30 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 1uo5A1 GLY 31 H -0.00 0.73 -0.12 -0.55 8.43 8.49 1uo5A1 GLY 31 HA2 -0.00 -0.02 0.38 -0.51 4.01 3.86 1uo5A1 GLY 31 HA3 -0.00 -0.04 0.54 -0.51 4.01 4.00 1uo5A1 GLU 32 H -0.00 0.64 -0.00 -0.55 8.60 8.69 1uo5A1 GLU 32 HA -0.00 0.16 0.46 -0.75 4.29 4.15 1uo5A1 GLU 32 HB2 -0.00 0.06 -0.00 -0.04 2.09 2.10 1uo5A1 GLU 32 HB3 -0.00 -0.07 0.01 -0.04 1.99 1.89 1uo5A1 GLU 32 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.26 1uo5A1 GLU 32 HG3 -0.00 0.09 -0.09 -0.04 2.34 2.30