============================================================================= 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 17 0.840 59.463 43.397 23.178 -99.200 -91.000 HIS 18 0.900 66.456 50.984 22.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uo1A1 ARG 1 HA 0.00 -0.03 0.26 -0.75 4.34 3.83 1uo1A1 ARG 1 HB2 0.00 0.13 0.09 -0.04 1.90 2.08 1uo1A1 ARG 1 HB3 0.00 -0.02 0.11 -0.04 1.80 1.85 1uo1A1 ARG 1 HG2 0.00 0.16 0.04 -0.04 1.67 1.83 1uo1A1 ARG 1 HG3 0.00 -0.63 0.01 -0.04 1.67 1.01 1uo1A1 ARG 1 HD2 0.00 0.01 0.16 -0.04 3.22 3.35 1uo1A1 ARG 1 HD3 0.00 0.14 0.06 -0.04 3.22 3.38 1uo1A1 MET 2 H 0.00 0.22 0.12 -0.55 8.47 8.26 1uo1A1 MET 2 HA 0.00 0.17 0.72 -0.75 4.52 4.66 1uo1A1 MET 2 HB2 0.00 0.04 0.16 -0.04 2.15 2.31 1uo1A1 MET 2 HB3 0.00 0.03 -0.17 -0.04 2.03 1.84 1uo1A1 MET 2 HG2 0.00 0.04 0.02 -0.04 2.63 2.65 1uo1A1 MET 2 HG3 0.00 -0.05 0.16 -0.04 2.56 2.62 1uo1A1 MET 2 HE3 0.00 0.01 -0.05 -0.04 2.10 2.02 1uo1A1 LYS 3 H 0.00 0.12 -0.20 -0.55 8.42 7.79 1uo1A1 LYS 3 HA 0.00 0.21 0.75 -0.75 4.32 4.53 1uo1A1 LYS 3 HB2 0.00 0.01 0.07 -0.04 1.87 1.92 1uo1A1 LYS 3 HB3 0.00 0.05 -0.04 -0.04 1.79 1.76 1uo1A1 LYS 3 HG2 0.00 -0.03 0.13 -0.04 1.46 1.53 1uo1A1 LYS 3 HG3 0.00 0.04 0.03 -0.04 1.46 1.50 1uo1A1 LYS 3 HD2 0.00 0.03 -0.03 -0.04 1.69 1.66 1uo1A1 LYS 3 HD3 0.00 -0.01 -0.15 -0.04 1.68 1.49 1uo1A1 LYS 3 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.89 1uo1A1 LYS 3 HE3 0.00 0.03 -0.02 -0.04 2.99 2.97 1uo1A1 GLN 4 H 0.00 0.07 -0.24 -0.55 8.47 7.76 1uo1A1 GLN 4 HA 0.00 0.10 0.30 -0.75 4.36 4.01 1uo1A1 GLN 4 HB2 0.00 -0.05 0.09 -0.04 2.15 2.16 1uo1A1 GLN 4 HB3 0.00 0.21 0.03 -0.04 2.02 2.22 1uo1A1 GLN 4 HG2 0.00 -0.00 0.04 -0.04 2.40 2.40 1uo1A1 GLN 4 HG3 0.00 0.07 0.02 -0.04 2.39 2.44 1uo1A1 GLN 4 HE21 0.00 0.00 0.02 -0.04 6.97 6.95 1uo1A1 GLN 4 HE22 0.00 0.03 0.01 -0.04 7.69 7.70 1uo1A1 ILE 5 H 0.00 0.08 -0.81 -0.55 8.25 6.98 1uo1A1 ILE 5 HA 0.00 0.12 0.22 -0.75 4.18 3.77 1uo1A1 ILE 5 HB 0.00 0.03 0.19 -0.04 1.89 2.07 1uo1A1 ILE 5 HG12 0.00 -0.01 0.01 -0.04 1.49 1.45 1uo1A1 ILE 5 HG13 0.00 0.18 0.05 -0.04 1.21 1.41 1uo1A1 ILE 5 HG23 0.00 0.01 -0.05 -0.04 0.93 0.85 1uo1A1 ILE 5 HD13 0.00 -0.01 0.00 -0.04 0.88 0.83 1uo1A1 GLU 6 H 0.00 0.34 -0.05 -0.55 8.60 8.35 1uo1A1 GLU 6 HA 0.01 0.05 0.30 -0.75 4.29 3.89 1uo1A1 GLU 6 HB2 0.01 0.10 0.19 -0.04 2.09 2.34 1uo1A1 GLU 6 HB3 0.01 0.05 -0.30 -0.04 1.99 1.70 1uo1A1 GLU 6 HG2 0.01 -0.02 0.06 -0.04 2.34 2.34 1uo1A1 GLU 6 HG3 0.01 0.02 0.10 -0.04 2.34 2.42 1uo1A1 ASP 7 H 0.01 0.25 -0.58 -0.55 8.40 7.53 1uo1A1 ASP 7 HA 0.01 0.06 0.47 -0.75 4.63 4.42 1uo1A1 ASP 7 HB2 0.00 0.10 0.00 -0.04 2.71 2.78 1uo1A1 ASP 7 HB3 0.01 -0.02 -0.16 -0.04 2.70 2.48 1uo1A1 LYS 8 H 0.01 0.48 -0.11 -0.55 8.42 8.24 1uo1A1 LYS 8 HA 0.01 0.01 0.52 -0.75 4.32 4.10 1uo1A1 LYS 8 HB2 0.00 0.14 0.15 -0.04 1.87 2.12 1uo1A1 LYS 8 HB3 0.00 -0.08 0.09 -0.04 1.79 1.76 1uo1A1 LYS 8 HG2 0.00 0.23 0.15 -0.04 1.46 1.80 1uo1A1 LYS 8 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 1uo1A1 LYS 8 HD2 0.00 -0.05 0.08 -0.04 1.69 1.68 1uo1A1 LYS 8 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 1uo1A1 LYS 8 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1uo1A1 LYS 8 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1uo1A1 LEU 9 H 0.01 0.45 -0.23 -0.55 8.37 8.06 1uo1A1 LEU 9 HA 0.01 0.06 0.55 -0.75 4.35 4.20 1uo1A1 LEU 9 HB2 0.01 0.11 0.08 -0.04 1.64 1.79 1uo1A1 LEU 9 HB3 0.01 -0.04 0.02 -0.04 1.64 1.58 1uo1A1 LEU 9 HG 0.00 0.15 -0.13 -0.04 1.64 1.63 1uo1A1 LEU 9 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.82 1uo1A1 LEU 9 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.74 1uo1A1 GLU 10 H 0.01 0.33 -0.42 -0.55 8.60 7.98 1uo1A1 GLU 10 HA 0.04 0.02 0.43 -0.75 4.29 4.02 1uo1A1 GLU 10 HB2 0.02 0.13 0.21 -0.04 2.09 2.40 1uo1A1 GLU 10 HB3 0.02 0.10 0.18 -0.04 1.99 2.25 1uo1A1 GLU 10 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 1uo1A1 GLU 10 HG3 0.04 -0.05 0.06 -0.04 2.34 2.35 1uo1A1 GLU 11 H 0.02 0.32 -0.19 -0.55 8.60 8.20 1uo1A1 GLU 11 HA 0.03 0.02 0.35 -0.75 4.29 3.94 1uo1A1 GLU 11 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 1uo1A1 GLU 11 HB3 0.01 0.05 0.19 -0.04 1.99 2.20 1uo1A1 GLU 11 HG2 0.01 0.02 -0.39 -0.04 2.34 1.93 1uo1A1 GLU 11 HG3 0.01 -0.04 -0.08 -0.04 2.34 2.20 1uo1A1 ILE 12 H 0.01 0.46 0.02 -0.55 8.25 8.20 1uo1A1 ILE 12 HA 0.01 -0.03 0.66 -0.75 4.18 4.06 1uo1A1 ILE 12 HB 0.01 0.11 0.19 -0.04 1.89 2.15 1uo1A1 ILE 12 HG12 0.01 -0.05 0.10 -0.04 1.49 1.51 1uo1A1 ILE 12 HG13 0.01 -0.02 0.16 -0.04 1.21 1.32 1uo1A1 ILE 12 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1uo1A1 ILE 12 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 1uo1A1 LEU 13 H 0.02 0.68 -0.26 -0.55 8.37 8.26 1uo1A1 LEU 13 HA -0.03 -0.06 0.21 -0.75 4.35 3.71 1uo1A1 LEU 13 HB2 0.02 0.17 0.20 -0.04 1.64 1.98 1uo1A1 LEU 13 HB3 0.09 0.11 0.12 -0.04 1.64 1.92 1uo1A1 LEU 13 HG 0.14 -0.03 -0.04 -0.04 1.64 1.67 1uo1A1 LEU 13 HD13 -0.18 -0.03 0.05 -0.04 0.93 0.73 1uo1A1 LEU 13 HD23 0.04 -0.00 0.01 -0.04 0.89 0.89 1uo1A1 SER 14 H 0.08 0.53 -0.01 -0.55 8.46 8.51 1uo1A1 SER 14 HA 0.24 0.01 0.66 -0.75 4.49 4.65 1uo1A1 SER 14 HB2 0.06 0.11 0.25 -0.04 3.95 4.32 1uo1A1 SER 14 HB3 0.05 0.01 -0.10 -0.04 3.93 3.85 1uo1A1 LYS 15 H 0.06 0.56 -0.04 -0.55 8.42 8.44 1uo1A1 LYS 15 HA 0.10 0.03 0.70 -0.75 4.32 4.41 1uo1A1 LYS 15 HB2 0.04 0.11 0.12 -0.04 1.87 2.09 1uo1A1 LYS 15 HB3 0.06 -0.07 0.06 -0.04 1.79 1.80 1uo1A1 LYS 15 HG2 0.03 0.19 0.15 -0.04 1.46 1.79 1uo1A1 LYS 15 HG3 0.02 -0.03 0.08 -0.04 1.46 1.49 1uo1A1 LYS 15 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1uo1A1 LYS 15 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 1uo1A1 LYS 15 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.88 1uo1A1 LYS 15 HE3 0.01 0.04 -0.05 -0.04 2.99 2.95 1uo1A1 LEU 16 H 0.02 0.40 -0.16 -0.55 8.37 8.09 1uo1A1 LEU 16 HA -0.00 -0.01 0.42 -0.75 4.35 4.00 1uo1A1 LEU 16 HB2 -0.14 0.18 0.17 -0.04 1.64 1.81 1uo1A1 LEU 16 HB3 -0.11 -0.04 0.07 -0.04 1.64 1.52 1uo1A1 LEU 16 HG -0.03 0.15 -0.01 -0.04 1.64 1.71 1uo1A1 LEU 16 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.78 1uo1A1 LEU 16 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 1uo1A1 TYR 17 H 0.13 0.43 -0.18 -0.55 8.29 8.12 1uo1A1 TYR 17 HA 0.02 0.00 0.34 -0.75 4.56 4.16 1uo1A1 TYR 17 HB2 0.04 0.11 0.24 -0.04 3.06 3.41 1uo1A1 TYR 17 HB3 0.03 -0.04 0.06 -0.04 2.98 3.00 1uo1A1 TYR 17 HD2 0.01 -0.01 0.02 -0.04 7.15 7.13 1uo1A1 TYR 17 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 1uo1A1 HIS 18 H 0.26 0.53 -0.11 -0.55 8.41 8.55 1uo1A1 HIS 18 HA 0.05 -0.02 0.40 -0.75 4.63 4.31 1uo1A1 HIS 18 HB2 0.05 0.04 0.18 -0.04 3.26 3.49 1uo1A1 HIS 18 HB3 0.04 0.17 0.24 -0.04 3.20 3.61 1uo1A1 HIS 18 HD2 0.02 0.02 -0.06 -0.04 6.97 6.90 1uo1A1 HIS 18 HE1 0.01 -0.00 -0.00 -0.04 7.75 7.71 1uo1A1 ILE 19 H 0.07 0.59 -0.11 -0.55 8.25 8.25 1uo1A1 ILE 19 HA -0.14 0.00 0.67 -0.75 4.18 3.96 1uo1A1 ILE 19 HB -0.00 0.05 0.14 -0.04 1.89 2.04 1uo1A1 ILE 19 HG12 -0.00 -0.05 0.06 -0.04 1.49 1.46 1uo1A1 ILE 19 HG13 0.06 0.07 0.08 -0.04 1.21 1.38 1uo1A1 ILE 19 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.67 1uo1A1 ILE 19 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 1uo1A1 GLU 20 H -0.01 0.79 0.06 -0.55 8.60 8.90 1uo1A1 GLU 20 HA -0.02 -0.04 0.58 -0.75 4.29 4.05 1uo1A1 GLU 20 HB2 0.04 0.08 0.24 -0.04 2.09 2.41 1uo1A1 GLU 20 HB3 0.04 -0.04 0.04 -0.04 1.99 1.99 1uo1A1 GLU 20 HG2 -0.01 -0.04 0.07 -0.04 2.34 2.33 1uo1A1 GLU 20 HG3 -0.03 0.01 0.05 -0.04 2.34 2.33 1uo1A1 ASN 21 H -0.04 0.45 -0.26 -0.55 8.53 8.13 1uo1A1 ASN 21 HA -0.01 0.04 0.41 -0.75 4.76 4.45 1uo1A1 ASN 21 HB2 -0.07 0.16 0.20 -0.04 2.88 3.12 1uo1A1 ASN 21 HB3 -0.03 -0.07 -0.11 -0.04 2.79 2.53 1uo1A1 ASN 21 HD21 0.05 -0.04 -0.02 -0.04 7.03 6.98 1uo1A1 ASN 21 HD22 0.09 0.00 0.00 -0.04 7.74 7.80 1uo1A1 GLU 22 H -0.21 0.57 0.10 -0.55 8.60 8.51 1uo1A1 GLU 22 HA -0.07 0.08 1.15 -0.75 4.29 4.69 1uo1A1 GLU 22 HB2 -0.10 0.05 -0.02 -0.04 2.09 1.98 1uo1A1 GLU 22 HB3 -0.07 -0.08 0.14 -0.04 1.99 1.94 1uo1A1 GLU 22 HG2 -0.25 -0.04 0.09 -0.04 2.34 2.09 1uo1A1 GLU 22 HG3 -0.42 0.24 0.18 -0.04 2.34 2.30 1uo1A1 LEU 23 H -0.05 0.61 -0.03 -0.55 8.37 8.35 1uo1A1 LEU 23 HA -0.02 0.04 0.77 -0.75 4.35 4.38 1uo1A1 LEU 23 HB2 -0.02 0.13 0.14 -0.04 1.64 1.85 1uo1A1 LEU 23 HB3 -0.02 -0.02 -0.12 -0.04 1.64 1.44 1uo1A1 LEU 23 HG -0.02 -0.02 -0.00 -0.04 1.64 1.56 1uo1A1 LEU 23 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.87 1uo1A1 LEU 23 HD23 -0.02 0.04 -0.05 -0.04 0.89 0.82 1uo1A1 ALA 24 H -0.02 0.43 -0.15 -0.55 8.40 8.11 1uo1A1 ALA 24 HA -0.01 0.04 0.53 -0.75 4.34 4.16 1uo1A1 ALA 24 HB3 -0.00 0.05 0.17 -0.04 1.41 1.58 1uo1A1 ARG 25 H -0.02 0.33 -0.09 -0.55 8.46 8.13 1uo1A1 ARG 25 HA -0.01 0.08 0.73 -0.75 4.34 4.39 1uo1A1 ARG 25 HB2 -0.02 0.01 0.10 -0.04 1.90 1.95 1uo1A1 ARG 25 HB3 -0.01 -0.03 -0.07 -0.04 1.80 1.65 1uo1A1 ARG 25 HG2 -0.01 -0.05 0.08 -0.04 1.67 1.65 1uo1A1 ARG 25 HG3 -0.02 0.31 0.25 -0.04 1.67 2.17 1uo1A1 ARG 25 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.18 1uo1A1 ARG 25 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.17 1uo1A1 THR 26 H -0.02 0.46 0.04 -0.55 8.28 8.21 1uo1A1 THR 26 HA -0.01 0.01 0.60 -0.75 4.39 4.24 1uo1A1 THR 26 HB -0.01 0.07 0.14 -0.04 4.32 4.48 1uo1A1 THR 26 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.04 1uo1A1 LYS 27 H -0.01 0.76 -0.36 -0.55 8.42 8.25 1uo1A1 LYS 27 HA -0.01 -0.02 0.34 -0.75 4.32 3.88 1uo1A1 LYS 27 HB2 -0.01 0.11 0.15 -0.04 1.87 2.08 1uo1A1 LYS 27 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.71 1uo1A1 LYS 27 HG2 -0.01 -0.06 -0.00 -0.04 1.46 1.36 1uo1A1 LYS 27 HG3 -0.01 0.10 0.01 -0.04 1.46 1.52 1uo1A1 LYS 27 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 1uo1A1 LYS 27 HD3 -0.01 -0.06 -0.06 -0.04 1.68 1.51 1uo1A1 LYS 27 HE2 -0.01 0.11 -0.06 -0.04 2.99 3.00 1uo1A1 LYS 27 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1uo1A1 LYS 28 H -0.00 0.24 -0.51 -0.55 8.42 7.59 1uo1A1 LYS 28 HA -0.00 -0.00 0.24 -0.75 4.32 3.80 1uo1A1 LYS 28 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.87 1uo1A1 LYS 28 HB3 -0.00 0.13 0.28 -0.04 1.79 2.16 1uo1A1 LYS 28 HG2 -0.00 -0.01 -0.15 -0.04 1.46 1.26 1uo1A1 LYS 28 HG3 -0.00 -0.04 -0.03 -0.04 1.46 1.35 1uo1A1 LYS 28 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.60 1uo1A1 LYS 28 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1uo1A1 LYS 28 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1uo1A1 LYS 28 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1uo1A1 LEU 29 H -0.00 0.45 0.15 -0.55 8.37 8.42 1uo1A1 LEU 29 HA -0.00 -0.01 0.68 -0.75 4.35 4.26 1uo1A1 LEU 29 HB2 -0.00 0.10 0.05 -0.04 1.64 1.75 1uo1A1 LEU 29 HB3 -0.00 -0.04 -0.01 -0.04 1.64 1.54 1uo1A1 LEU 29 HG -0.00 0.06 0.06 -0.04 1.64 1.72 1uo1A1 LEU 29 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.84 1uo1A1 LEU 29 HD23 -0.00 -0.02 0.05 -0.04 0.89 0.88 1uo1A1 LEU 30 H -0.00 0.39 -0.65 -0.55 8.37 7.56 1uo1A1 LEU 30 HA -0.00 0.19 0.93 -0.75 4.35 4.72 1uo1A1 LEU 30 HB2 -0.00 0.04 0.19 -0.04 1.64 1.82 1uo1A1 LEU 30 HB3 -0.00 -0.09 0.19 -0.04 1.64 1.70 1uo1A1 LEU 30 HG -0.00 0.19 -0.03 -0.04 1.64 1.75 1uo1A1 LEU 30 HD13 -0.00 -0.03 0.00 -0.04 0.93 0.86 1uo1A1 LEU 30 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.79 1uo1A1 GLY 31 H -0.00 0.36 -0.27 -0.55 8.43 7.97 1uo1A1 GLY 31 HA2 -0.00 0.03 0.22 -0.51 4.01 3.75 1uo1A1 GLY 31 HA3 -0.00 -0.06 0.23 -0.51 4.01 3.67