============================================================================= 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 21.745 -6.884 -7.948 -99.200 -91.000 HIS 18 0.900 22.313 1.285 -6.444 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g9jA1 GLY 0 HA2 -0.00 0.01 0.21 -0.51 4.01 3.72 2g9jA1 GLY 0 HA3 -0.00 -0.01 0.17 -0.51 4.01 3.65 2g9jA1 MET 1 H -0.00 0.20 0.04 -0.55 8.47 8.16 2g9jA1 MET 1 HA 0.00 0.07 0.62 -0.75 4.52 4.46 2g9jA1 MET 1 HB2 -0.00 0.08 0.21 -0.04 2.15 2.39 2g9jA1 MET 1 HB3 0.00 -0.16 0.15 -0.04 2.03 1.98 2g9jA1 MET 1 HG2 0.00 0.00 0.06 -0.04 2.63 2.65 2g9jA1 MET 1 HG3 -0.00 0.05 0.04 -0.04 2.56 2.61 2g9jA1 MET 1 HE3 0.00 0.02 0.01 -0.04 2.10 2.09 2g9jA1 ASP 2 H 0.00 0.48 0.28 -0.55 8.40 8.61 2g9jA1 ASP 2 HA 0.00 0.10 0.32 -0.75 4.63 4.30 2g9jA1 ASP 2 HB2 0.00 0.14 0.09 -0.04 2.71 2.89 2g9jA1 ASP 2 HB3 0.00 -0.02 0.13 -0.04 2.70 2.77 2g9jA1 ALA 3 H 0.00 0.10 -0.10 -0.55 8.40 7.86 2g9jA1 ALA 3 HA 0.00 0.11 0.29 -0.75 4.34 3.98 2g9jA1 ALA 3 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2g9jA1 ILE 4 H 0.00 0.11 -0.10 -0.55 8.25 7.71 2g9jA1 ILE 4 HA 0.00 0.08 0.35 -0.75 4.18 3.85 2g9jA1 ILE 4 HB 0.00 0.02 0.08 -0.04 1.89 1.95 2g9jA1 ILE 4 HG12 0.00 0.03 -0.36 -0.04 1.49 1.12 2g9jA1 ILE 4 HG13 0.00 -0.01 0.02 -0.04 1.21 1.18 2g9jA1 ILE 4 HG23 0.00 0.01 0.04 -0.04 0.93 0.94 2g9jA1 ILE 4 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 2g9jA1 LYS 5 H 0.00 0.27 -0.30 -0.55 8.42 7.83 2g9jA1 LYS 5 HA -0.00 0.04 0.33 -0.75 4.32 3.93 2g9jA1 LYS 5 HB2 -0.00 0.13 0.17 -0.04 1.87 2.12 2g9jA1 LYS 5 HB3 -0.00 0.00 -0.02 -0.04 1.79 1.73 2g9jA1 LYS 5 HG2 -0.00 0.03 -0.01 -0.04 1.46 1.43 2g9jA1 LYS 5 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.42 2g9jA1 LYS 5 HD2 -0.00 0.17 0.13 -0.04 1.69 1.95 2g9jA1 LYS 5 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.64 2g9jA1 LYS 5 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 2g9jA1 LYS 5 HE3 -0.00 -0.13 -0.24 -0.04 2.99 2.57 2g9jA1 LYS 6 H 0.00 0.55 -0.06 -0.55 8.42 8.36 2g9jA1 LYS 6 HA 0.00 0.05 0.45 -0.75 4.32 4.07 2g9jA1 LYS 6 HB2 0.00 0.18 0.19 -0.04 1.87 2.20 2g9jA1 LYS 6 HB3 0.00 -0.03 0.01 -0.04 1.79 1.73 2g9jA1 LYS 6 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 2g9jA1 LYS 6 HG3 0.00 0.01 0.08 -0.04 1.46 1.50 2g9jA1 LYS 6 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2g9jA1 LYS 6 HD3 0.00 -0.02 0.01 -0.04 1.68 1.64 2g9jA1 LYS 6 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 2g9jA1 LYS 6 HE3 0.00 -0.00 0.01 -0.04 2.99 2.95 2g9jA1 LYS 7 H 0.00 0.52 -0.06 -0.55 8.42 8.34 2g9jA1 LYS 7 HA 0.01 0.01 0.49 -0.75 4.32 4.08 2g9jA1 LYS 7 HB2 0.00 0.16 0.16 -0.04 1.87 2.15 2g9jA1 LYS 7 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 2g9jA1 LYS 7 HG2 0.01 -0.03 0.05 -0.04 1.46 1.44 2g9jA1 LYS 7 HG3 0.01 0.04 0.07 -0.04 1.46 1.54 2g9jA1 LYS 7 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 2g9jA1 LYS 7 HD3 0.01 -0.00 0.00 -0.04 1.68 1.64 2g9jA1 LYS 7 HE2 0.00 0.07 -0.13 -0.04 2.99 2.90 2g9jA1 LYS 7 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 2g9jA1 MET 8 H 0.00 0.68 -0.19 -0.55 8.47 8.41 2g9jA1 MET 8 HA 0.00 -0.02 0.50 -0.75 4.52 4.24 2g9jA1 MET 8 HB2 0.00 0.03 0.13 -0.04 2.15 2.27 2g9jA1 MET 8 HB3 -0.00 0.22 0.20 -0.04 2.03 2.42 2g9jA1 MET 8 HG2 -0.00 -0.05 -0.24 -0.04 2.63 2.30 2g9jA1 MET 8 HG3 -0.00 -0.04 0.02 -0.04 2.56 2.50 2g9jA1 MET 8 HE3 -0.01 0.05 0.01 -0.04 2.10 2.11 2g9jA1 GLN 9 H 0.00 0.46 -0.20 -0.55 8.47 8.19 2g9jA1 GLN 9 HA -0.00 0.01 0.44 -0.75 4.36 4.05 2g9jA1 GLN 9 HB2 -0.00 0.03 0.17 -0.04 2.15 2.31 2g9jA1 GLN 9 HB3 0.00 0.19 0.25 -0.04 2.02 2.42 2g9jA1 GLN 9 HG2 0.00 -0.03 -0.20 -0.04 2.40 2.14 2g9jA1 GLN 9 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.36 2g9jA1 GLN 9 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 2g9jA1 GLN 9 HE22 -0.00 -0.00 -0.00 -0.04 7.69 7.64 2g9jA1 MET 10 H 0.01 0.55 -0.03 -0.55 8.47 8.46 2g9jA1 MET 10 HA 0.03 0.02 0.37 -0.75 4.52 4.18 2g9jA1 MET 10 HB2 0.02 0.04 0.20 -0.04 2.15 2.37 2g9jA1 MET 10 HB3 0.03 -0.03 0.04 -0.04 2.03 2.03 2g9jA1 MET 10 HG2 0.02 -0.03 0.04 -0.04 2.63 2.63 2g9jA1 MET 10 HG3 0.01 0.16 0.09 -0.04 2.56 2.78 2g9jA1 MET 10 HE3 0.02 -0.00 -0.00 -0.04 2.10 2.07 2g9jA1 LEU 11 H 0.01 0.84 -0.05 -0.55 8.37 8.62 2g9jA1 LEU 11 HA 0.01 -0.02 0.45 -0.75 4.35 4.04 2g9jA1 LEU 11 HB2 0.01 -0.01 0.13 -0.04 1.64 1.72 2g9jA1 LEU 11 HB3 0.01 0.11 0.22 -0.04 1.64 1.94 2g9jA1 LEU 11 HG 0.00 -0.01 -0.24 -0.04 1.64 1.36 2g9jA1 LEU 11 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.91 2g9jA1 LEU 11 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.83 2g9jA1 LYS 12 H 0.01 0.72 -0.08 -0.55 8.42 8.52 2g9jA1 LYS 12 HA 0.02 -0.01 0.34 -0.75 4.32 3.92 2g9jA1 LYS 12 HB2 0.00 0.08 0.16 -0.04 1.87 2.07 2g9jA1 LYS 12 HB3 -0.00 0.06 0.14 -0.04 1.79 1.95 2g9jA1 LYS 12 HG2 -0.00 -0.03 -0.06 -0.04 1.46 1.33 2g9jA1 LYS 12 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 2g9jA1 LYS 12 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.62 2g9jA1 LYS 12 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.58 2g9jA1 LYS 12 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 2g9jA1 LYS 12 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.98 2g9jA1 LEU 13 H 0.03 0.62 -0.13 -0.55 8.37 8.34 2g9jA1 LEU 13 HA 0.10 0.04 0.58 -0.75 4.35 4.32 2g9jA1 LEU 13 HB2 0.05 0.17 0.17 -0.04 1.64 2.00 2g9jA1 LEU 13 HB3 0.10 -0.04 0.01 -0.04 1.64 1.67 2g9jA1 LEU 13 HG 0.01 -0.02 0.02 -0.04 1.64 1.60 2g9jA1 LEU 13 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.87 2g9jA1 LEU 13 HD23 -0.03 0.04 0.02 -0.04 0.89 0.88 2g9jA1 ASP 14 H 0.06 0.62 -0.09 -0.55 8.40 8.45 2g9jA1 ASP 14 HA 0.21 0.02 0.51 -0.75 4.63 4.62 2g9jA1 ASP 14 HB2 0.08 0.09 0.17 -0.04 2.71 3.01 2g9jA1 ASP 14 HB3 0.00 0.05 0.24 -0.04 2.70 2.95 2g9jA1 ASN 15 H -0.02 0.91 0.08 -0.55 8.53 8.95 2g9jA1 ASN 15 HA -0.14 0.00 0.48 -0.75 4.76 4.35 2g9jA1 ASN 15 HB2 -0.00 0.15 0.13 -0.04 2.88 3.12 2g9jA1 ASN 15 HB3 -0.02 -0.06 0.06 -0.04 2.79 2.73 2g9jA1 ASN 15 HD21 -0.02 -0.02 0.01 -0.04 7.03 6.96 2g9jA1 ASN 15 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 2g9jA1 TYR 16 H 0.10 0.30 -0.60 -0.55 8.29 7.54 2g9jA1 TYR 16 HA -0.02 0.00 0.51 -0.75 4.56 4.30 2g9jA1 TYR 16 HB2 0.00 0.16 0.22 -0.04 3.06 3.40 2g9jA1 TYR 16 HB3 0.03 0.21 0.26 -0.04 2.98 3.44 2g9jA1 TYR 16 HD2 0.03 0.03 0.01 -0.04 7.15 7.17 2g9jA1 TYR 16 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.81 2g9jA1 HIS 17 H 0.04 0.55 -0.09 -0.55 8.41 8.36 2g9jA1 HIS 17 HA -0.21 0.04 0.57 -0.75 4.63 4.28 2g9jA1 HIS 17 HB2 -0.03 -0.05 0.14 -0.04 3.26 3.28 2g9jA1 HIS 17 HB3 0.03 0.03 0.14 -0.04 3.20 3.36 2g9jA1 HIS 17 HD2 0.05 0.04 0.13 -0.04 6.97 7.13 2g9jA1 HIS 17 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.64 2g9jA1 LEU 18 H -0.38 0.34 -0.37 -0.55 8.37 7.41 2g9jA1 LEU 18 HA -0.10 0.06 0.64 -0.75 4.35 4.19 2g9jA1 LEU 18 HB2 -0.20 0.04 0.28 -0.04 1.64 1.71 2g9jA1 LEU 18 HB3 -0.10 -0.01 0.03 -0.04 1.64 1.52 2g9jA1 LEU 18 HG -0.08 -0.03 0.05 -0.04 1.64 1.54 2g9jA1 LEU 18 HD13 -0.33 0.03 -0.05 -0.04 0.93 0.54 2g9jA1 LEU 18 HD23 -0.08 -0.01 -0.01 -0.04 0.89 0.75 2g9jA1 GLU 19 H -0.11 0.84 0.09 -0.55 8.60 8.88 2g9jA1 GLU 19 HA -0.06 0.02 0.42 -0.75 4.29 3.92 2g9jA1 GLU 19 HB2 -0.04 -0.04 0.09 -0.04 2.09 2.07 2g9jA1 GLU 19 HB3 -0.04 0.01 0.13 -0.04 1.99 2.06 2g9jA1 GLU 19 HG2 -0.07 0.18 0.30 -0.04 2.34 2.71 2g9jA1 GLU 19 HG3 -0.12 0.01 -0.09 -0.04 2.34 2.10 2g9jA1 ASN 20 H -0.21 0.50 -0.27 -0.55 8.53 8.01 2g9jA1 ASN 20 HA -0.16 0.06 0.62 -0.75 4.76 4.53 2g9jA1 ASN 20 HB2 -0.63 0.08 0.13 -0.04 2.88 2.42 2g9jA1 ASN 20 HB3 -0.26 0.01 0.17 -0.04 2.79 2.67 2g9jA1 ASN 20 HD21 -0.22 0.01 0.04 -0.04 7.03 6.82 2g9jA1 ASN 20 HD22 -0.08 -0.01 0.01 -0.04 7.74 7.62 2g9jA1 GLU 21 H -0.07 0.44 -0.28 -0.55 8.60 8.14 2g9jA1 GLU 21 HA -0.02 0.01 0.45 -0.75 4.29 3.97 2g9jA1 GLU 21 HB2 0.03 0.14 0.24 -0.04 2.09 2.46 2g9jA1 GLU 21 HB3 -0.01 0.12 0.26 -0.04 1.99 2.32 2g9jA1 GLU 21 HG2 -0.00 -0.04 -0.15 -0.04 2.34 2.11 2g9jA1 GLU 21 HG3 0.00 -0.04 0.08 -0.04 2.34 2.34 2g9jA1 VAL 22 H -0.04 0.55 -0.13 -0.55 8.24 8.06 2g9jA1 VAL 22 HA -0.02 0.04 0.53 -0.75 4.13 3.94 2g9jA1 VAL 22 HB -0.02 0.04 0.10 -0.04 2.12 2.20 2g9jA1 VAL 22 HG13 -0.03 0.01 0.03 -0.04 0.97 0.94 2g9jA1 VAL 22 HG23 -0.02 -0.01 0.03 -0.04 0.95 0.91 2g9jA1 ALA 23 H -0.05 0.32 -0.48 -0.55 8.40 7.65 2g9jA1 ALA 23 HA -0.02 0.01 0.52 -0.75 4.34 4.09 2g9jA1 ALA 23 HB3 -0.04 0.07 0.17 -0.04 1.41 1.57 2g9jA1 ARG 24 H -0.03 0.63 -0.10 -0.55 8.46 8.40 2g9jA1 ARG 24 HA -0.02 0.04 0.50 -0.75 4.34 4.11 2g9jA1 ARG 24 HB2 -0.02 0.15 0.17 -0.04 1.90 2.16 2g9jA1 ARG 24 HB3 -0.01 -0.05 0.08 -0.04 1.80 1.78 2g9jA1 ARG 24 HG2 -0.04 0.45 0.16 -0.04 1.67 2.19 2g9jA1 ARG 24 HG3 -0.02 -0.06 0.02 -0.04 1.67 1.57 2g9jA1 ARG 24 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.15 2g9jA1 ARG 24 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.14 2g9jA1 LEU 25 H -0.02 0.39 -0.28 -0.55 8.37 7.93 2g9jA1 LEU 25 HA -0.01 0.04 0.45 -0.75 4.35 4.08 2g9jA1 LEU 25 HB2 -0.01 0.12 0.15 -0.04 1.64 1.86 2g9jA1 LEU 25 HB3 -0.01 0.07 0.18 -0.04 1.64 1.84 2g9jA1 LEU 25 HG -0.01 -0.00 0.01 -0.04 1.64 1.60 2g9jA1 LEU 25 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.71 2g9jA1 LEU 25 HD23 -0.00 -0.02 0.06 -0.04 0.89 0.89 2g9jA1 LYS 26 H -0.01 0.77 -0.03 -0.55 8.42 8.60 2g9jA1 LYS 26 HA -0.01 0.01 0.38 -0.75 4.32 3.95 2g9jA1 LYS 26 HB2 -0.01 -0.05 0.08 -0.04 1.87 1.85 2g9jA1 LYS 26 HB3 -0.01 0.03 0.13 -0.04 1.79 1.90 2g9jA1 LYS 26 HG2 -0.01 0.09 0.33 -0.04 1.46 1.83 2g9jA1 LYS 26 HG3 -0.01 -0.01 -0.09 -0.04 1.46 1.32 2g9jA1 LYS 26 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.53 2g9jA1 LYS 26 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.61 2g9jA1 LYS 26 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2g9jA1 LYS 26 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2g9jA1 LYS 27 H -0.01 0.43 -0.35 -0.55 8.42 7.93 2g9jA1 LYS 27 HA -0.00 0.08 0.66 -0.75 4.32 4.31 2g9jA1 LYS 27 HB2 -0.01 0.02 0.11 -0.04 1.87 1.95 2g9jA1 LYS 27 HB3 -0.01 0.11 0.14 -0.04 1.79 1.99 2g9jA1 LYS 27 HG2 -0.00 0.00 -0.17 -0.04 1.46 1.25 2g9jA1 LYS 27 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 2g9jA1 LYS 27 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 2g9jA1 LYS 27 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 2g9jA1 LYS 27 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 2g9jA1 LYS 27 HE3 -0.00 0.05 0.01 -0.04 2.99 3.00 2g9jA1 LEU 28 H -0.01 0.41 -0.16 -0.55 8.37 8.07 2g9jA1 LEU 28 HA -0.00 0.03 0.44 -0.75 4.35 4.06 2g9jA1 LEU 28 HB2 -0.01 0.14 0.21 -0.04 1.64 1.94 2g9jA1 LEU 28 HB3 -0.01 0.06 0.27 -0.04 1.64 1.92 2g9jA1 LEU 28 HG -0.00 -0.02 0.06 -0.04 1.64 1.64 2g9jA1 LEU 28 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 2g9jA1 LEU 28 HD23 -0.00 -0.01 -0.21 -0.04 0.89 0.63 2g9jA1 VAL 29 H -0.00 0.80 0.03 -0.55 8.24 8.51 2g9jA1 VAL 29 HA -0.00 0.04 0.41 -0.75 4.13 3.83 2g9jA1 VAL 29 HB -0.00 -0.03 0.08 -0.04 2.12 2.12 2g9jA1 VAL 29 HG13 -0.00 0.05 -0.04 -0.04 0.97 0.94 2g9jA1 VAL 29 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.88 2g9jA1 GLY 30 H -0.00 0.21 -0.51 -0.55 8.43 7.58 2g9jA1 GLY 30 HA2 -0.00 0.01 0.48 -0.51 4.01 3.98 2g9jA1 GLY 30 HA3 -0.00 0.07 0.33 -0.51 4.01 3.90 2g9jA1 GLU 31 H -0.00 0.46 -0.25 -0.55 8.60 8.26 2g9jA1 GLU 31 HA -0.00 0.04 0.66 -0.75 4.29 4.24 2g9jA1 GLU 31 HB2 -0.00 -0.01 0.13 -0.04 2.09 2.17 2g9jA1 GLU 31 HB3 -0.00 0.02 0.19 -0.04 1.99 2.15 2g9jA1 GLU 31 HG2 -0.00 -0.07 -0.01 -0.04 2.34 2.22 2g9jA1 GLU 31 HG3 -0.00 0.06 -0.14 -0.04 2.34 2.22 2g9jA1 ARG 32 H -0.00 0.56 0.06 -0.55 8.46 8.52 2g9jA1 ARG 32 HA -0.00 0.03 0.21 -0.75 4.34 3.83 2g9jA1 ARG 32 HB2 -0.00 0.20 -0.22 -0.04 1.90 1.84 2g9jA1 ARG 32 HB3 -0.00 -0.10 0.09 -0.04 1.80 1.75 2g9jA1 ARG 32 HG2 -0.00 0.19 -0.05 -0.04 1.67 1.77 2g9jA1 ARG 32 HG3 -0.00 -0.05 -0.02 -0.04 1.67 1.56 2g9jA1 ARG 32 HD2 -0.00 0.06 0.02 -0.04 3.22 3.25 2g9jA1 ARG 32 HD3 -0.00 -0.07 0.01 -0.04 3.22 3.12