============================================================================= 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 31.255 14.328 5.374 -99.200 -91.000 HIS 18 0.900 25.198 19.574 8.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1piqA1 ARG 1 HA -0.00 -0.00 0.22 -0.75 4.34 3.81 1piqA1 ARG 1 HB2 -0.00 0.05 0.07 -0.04 1.90 1.98 1piqA1 ARG 1 HB3 -0.00 -0.01 0.03 -0.04 1.80 1.77 1piqA1 ARG 1 HG2 -0.00 -0.02 -0.13 -0.04 1.67 1.48 1piqA1 ARG 1 HG3 -0.00 0.00 0.03 -0.04 1.67 1.67 1piqA1 ARG 1 HD2 -0.00 0.03 0.01 -0.04 3.22 3.21 1piqA1 ARG 1 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 1piqA1 MET 2 H -0.00 0.25 0.14 -0.55 8.47 8.31 1piqA1 MET 2 HA -0.00 0.10 0.55 -0.75 4.52 4.42 1piqA1 MET 2 HB2 -0.00 0.01 0.14 -0.04 2.15 2.26 1piqA1 MET 2 HB3 -0.00 0.02 0.08 -0.04 2.03 2.09 1piqA1 MET 2 HG2 -0.00 0.01 0.04 -0.04 2.63 2.64 1piqA1 MET 2 HG3 -0.00 0.02 0.09 -0.04 2.56 2.63 1piqA1 MET 2 HE3 -0.00 0.01 0.02 -0.04 2.10 2.09 1piqA1 LYS 3 H -0.00 0.20 -0.06 -0.55 8.42 8.00 1piqA1 LYS 3 HA -0.00 0.09 0.38 -0.75 4.32 4.03 1piqA1 LYS 3 HB2 -0.00 0.03 0.09 -0.04 1.87 1.95 1piqA1 LYS 3 HB3 -0.00 0.04 0.04 -0.04 1.79 1.82 1piqA1 LYS 3 HG2 -0.00 -0.03 -0.14 -0.04 1.46 1.25 1piqA1 LYS 3 HG3 -0.00 0.01 0.04 -0.04 1.46 1.46 1piqA1 LYS 3 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.66 1piqA1 LYS 3 HD3 -0.00 0.02 -0.05 -0.04 1.68 1.61 1piqA1 LYS 3 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1piqA1 LYS 3 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 1piqA1 GLN 4 H -0.00 0.16 -0.35 -0.55 8.47 7.73 1piqA1 GLN 4 HA -0.00 0.05 0.42 -0.75 4.36 4.08 1piqA1 GLN 4 HB2 -0.00 0.15 0.09 -0.04 2.15 2.35 1piqA1 GLN 4 HB3 -0.00 0.01 0.00 -0.04 2.02 1.99 1piqA1 GLN 4 HG2 -0.00 0.01 0.02 -0.04 2.40 2.39 1piqA1 GLN 4 HG3 -0.00 -0.06 0.01 -0.04 2.39 2.30 1piqA1 GLN 4 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 1piqA1 GLN 4 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 1piqA1 ILE 5 H -0.00 0.40 -0.25 -0.55 8.25 7.85 1piqA1 ILE 5 HA 0.00 0.04 0.49 -0.75 4.18 3.96 1piqA1 ILE 5 HB -0.00 0.12 0.23 -0.04 1.89 2.20 1piqA1 ILE 5 HG12 0.00 -0.03 0.04 -0.04 1.49 1.46 1piqA1 ILE 5 HG13 -0.00 0.14 0.10 -0.04 1.21 1.40 1piqA1 ILE 5 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 1piqA1 ILE 5 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.79 1piqA1 GLU 6 H -0.00 0.59 -0.05 -0.55 8.60 8.58 1piqA1 GLU 6 HA -0.00 0.00 0.42 -0.75 4.29 3.96 1piqA1 GLU 6 HB2 -0.00 0.07 0.17 -0.04 2.09 2.29 1piqA1 GLU 6 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.97 1piqA1 GLU 6 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 1piqA1 GLU 6 HG3 -0.00 0.20 0.13 -0.04 2.34 2.62 1piqA1 ASP 7 H -0.00 0.58 -0.16 -0.55 8.40 8.27 1piqA1 ASP 7 HA -0.00 0.02 0.46 -0.75 4.63 4.36 1piqA1 ASP 7 HB2 -0.00 0.10 0.16 -0.04 2.71 2.93 1piqA1 ASP 7 HB3 -0.00 -0.04 0.00 -0.04 2.70 2.62 1piqA1 LYS 8 H -0.00 0.50 -0.21 -0.55 8.42 8.16 1piqA1 LYS 8 HA 0.00 0.01 0.50 -0.75 4.32 4.08 1piqA1 LYS 8 HB2 0.00 0.07 0.17 -0.04 1.87 2.06 1piqA1 LYS 8 HB3 0.00 0.13 0.19 -0.04 1.79 2.08 1piqA1 LYS 8 HG2 0.00 0.00 0.02 -0.04 1.46 1.44 1piqA1 LYS 8 HG3 0.00 -0.04 -0.10 -0.04 1.46 1.28 1piqA1 LYS 8 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1piqA1 LYS 8 HD3 0.00 -0.07 0.12 -0.04 1.68 1.70 1piqA1 LYS 8 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 1piqA1 LYS 8 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1piqA1 ILE 9 H 0.00 0.57 -0.08 -0.55 8.25 8.19 1piqA1 ILE 9 HA 0.00 -0.00 0.50 -0.75 4.18 3.92 1piqA1 ILE 9 HB -0.00 0.12 0.18 -0.04 1.89 2.14 1piqA1 ILE 9 HG12 0.00 -0.04 0.04 -0.04 1.49 1.45 1piqA1 ILE 9 HG13 0.00 0.13 0.07 -0.04 1.21 1.37 1piqA1 ILE 9 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 1piqA1 ILE 9 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 1piqA1 GLU 10 H -0.00 0.50 -0.24 -0.55 8.60 8.32 1piqA1 GLU 10 HA -0.01 -0.00 0.46 -0.75 4.29 3.98 1piqA1 GLU 10 HB2 -0.00 0.24 0.24 -0.04 2.09 2.52 1piqA1 GLU 10 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.91 1piqA1 GLU 10 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.29 1piqA1 GLU 10 HG3 -0.01 0.22 0.09 -0.04 2.34 2.60 1piqA1 GLU 11 H 0.00 0.47 -0.14 -0.55 8.60 8.39 1piqA1 GLU 11 HA 0.00 0.00 0.45 -0.75 4.29 3.99 1piqA1 GLU 11 HB2 0.00 0.16 0.20 -0.04 2.09 2.41 1piqA1 GLU 11 HB3 0.00 -0.06 0.07 -0.04 1.99 1.96 1piqA1 GLU 11 HG2 -0.00 -0.05 0.05 -0.04 2.34 2.29 1piqA1 GLU 11 HG3 -0.00 0.28 0.15 -0.04 2.34 2.73 1piqA1 ILE 12 H 0.01 0.53 -0.13 -0.55 8.25 8.12 1piqA1 ILE 12 HA 0.02 0.01 0.47 -0.75 4.18 3.92 1piqA1 ILE 12 HB 0.01 0.10 0.22 -0.04 1.89 2.18 1piqA1 ILE 12 HG12 0.01 -0.05 0.04 -0.04 1.49 1.45 1piqA1 ILE 12 HG13 0.01 0.16 0.08 -0.04 1.21 1.41 1piqA1 ILE 12 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1piqA1 ILE 12 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 1piqA1 LEU 13 H 0.01 0.68 -0.07 -0.55 8.37 8.45 1piqA1 LEU 13 HA 0.03 -0.00 0.44 -0.75 4.35 4.07 1piqA1 LEU 13 HB2 0.00 0.12 0.18 -0.04 1.64 1.91 1piqA1 LEU 13 HB3 0.00 -0.06 0.03 -0.04 1.64 1.58 1piqA1 LEU 13 HG 0.01 0.13 0.10 -0.04 1.64 1.83 1piqA1 LEU 13 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1piqA1 LEU 13 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1piqA1 SER 14 H 0.02 0.57 -0.14 -0.55 8.46 8.37 1piqA1 SER 14 HA 0.06 0.00 0.47 -0.75 4.49 4.27 1piqA1 SER 14 HB2 0.02 0.11 0.18 -0.04 3.95 4.21 1piqA1 SER 14 HB3 0.03 -0.06 0.06 -0.04 3.93 3.93 1piqA1 LYS 15 H 0.05 0.54 -0.15 -0.55 8.42 8.30 1piqA1 LYS 15 HA 0.09 0.01 0.48 -0.75 4.32 4.14 1piqA1 LYS 15 HB2 0.02 0.03 0.14 -0.04 1.87 2.02 1piqA1 LYS 15 HB3 0.04 0.11 0.18 -0.04 1.79 2.08 1piqA1 LYS 15 HG2 0.04 -0.00 0.00 -0.04 1.46 1.46 1piqA1 LYS 15 HG3 0.06 -0.03 -0.17 -0.04 1.46 1.29 1piqA1 LYS 15 HD2 0.10 -0.01 0.02 -0.04 1.69 1.76 1piqA1 LYS 15 HD3 0.10 -0.05 0.14 -0.04 1.68 1.82 1piqA1 LYS 15 HE2 -0.01 0.03 0.03 -0.04 2.99 2.99 1piqA1 LYS 15 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1piqA1 GLN 16 H 0.07 0.61 -0.12 -0.55 8.47 8.49 1piqA1 GLN 16 HA 0.06 -0.01 0.50 -0.75 4.36 4.15 1piqA1 GLN 16 HB2 0.05 0.12 0.17 -0.04 2.15 2.45 1piqA1 GLN 16 HB3 0.08 0.11 0.17 -0.04 2.02 2.33 1piqA1 GLN 16 HG2 0.05 -0.02 -0.04 -0.04 2.40 2.34 1piqA1 GLN 16 HG3 0.04 -0.04 0.08 -0.04 2.39 2.42 1piqA1 GLN 16 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1piqA1 GLN 16 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1piqA1 TYR 17 H 0.20 0.55 -0.18 -0.55 8.29 8.31 1piqA1 TYR 17 HA 0.02 0.00 0.46 -0.75 4.56 4.28 1piqA1 TYR 17 HB2 0.02 0.05 0.15 -0.04 3.06 3.24 1piqA1 TYR 17 HB3 0.04 0.14 0.20 -0.04 2.98 3.32 1piqA1 TYR 17 HD2 0.03 0.01 -0.01 -0.04 7.15 7.14 1piqA1 TYR 17 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.81 1piqA1 HIS 18 H 0.23 0.49 -0.14 -0.55 8.41 8.45 1piqA1 HIS 18 HA -0.06 0.00 0.41 -0.75 4.63 4.23 1piqA1 HIS 18 HB2 0.05 0.05 0.15 -0.04 3.26 3.48 1piqA1 HIS 18 HB3 0.03 0.15 0.22 -0.04 3.20 3.56 1piqA1 HIS 18 HD2 0.00 0.02 -0.08 -0.04 6.97 6.86 1piqA1 HIS 18 HE1 -0.00 -0.00 -0.00 -0.04 7.75 7.70 1piqA1 ILE 19 H 0.08 0.67 -0.07 -0.55 8.25 8.38 1piqA1 ILE 19 HA -0.08 -0.01 0.50 -0.75 4.18 3.83 1piqA1 ILE 19 HB 0.02 0.12 0.22 -0.04 1.89 2.21 1piqA1 ILE 19 HG12 0.04 -0.06 0.06 -0.04 1.49 1.49 1piqA1 ILE 19 HG13 0.10 0.09 0.10 -0.04 1.21 1.45 1piqA1 ILE 19 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1piqA1 ILE 19 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.81 1piqA1 GLU 20 H -0.05 0.62 -0.13 -0.55 8.60 8.49 1piqA1 GLU 20 HA -0.06 -0.02 0.41 -0.75 4.29 3.86 1piqA1 GLU 20 HB2 -0.13 0.13 0.16 -0.04 2.09 2.21 1piqA1 GLU 20 HB3 -0.06 -0.07 0.07 -0.04 1.99 1.88 1piqA1 GLU 20 HG2 -0.01 -0.08 0.05 -0.04 2.34 2.26 1piqA1 GLU 20 HG3 0.00 0.34 0.17 -0.04 2.34 2.82 1piqA1 ASN 21 H -0.24 0.52 -0.18 -0.55 8.53 8.08 1piqA1 ASN 21 HA -0.18 0.01 0.58 -0.75 4.76 4.43 1piqA1 ASN 21 HB2 -0.28 0.12 0.20 -0.04 2.88 2.87 1piqA1 ASN 21 HB3 -0.19 -0.06 0.06 -0.04 2.79 2.56 1piqA1 ASN 21 HD21 -1.09 -0.06 -0.03 -0.04 7.03 5.82 1piqA1 ASN 21 HD22 -0.35 -0.03 -0.04 -0.04 7.74 7.28 1piqA1 GLU 22 H -0.25 0.59 -0.05 -0.55 8.60 8.34 1piqA1 GLU 22 HA -0.14 -0.00 0.47 -0.75 4.29 3.86 1piqA1 GLU 22 HB2 -0.14 0.16 0.24 -0.04 2.09 2.30 1piqA1 GLU 22 HB3 -0.10 -0.06 0.03 -0.04 1.99 1.82 1piqA1 GLU 22 HG2 -0.23 -0.05 0.05 -0.04 2.34 2.07 1piqA1 GLU 22 HG3 -0.59 0.22 0.08 -0.04 2.34 2.00 1piqA1 ILE 23 H -0.09 0.63 -0.08 -0.55 8.25 8.15 1piqA1 ILE 23 HA -0.05 -0.00 0.49 -0.75 4.18 3.86 1piqA1 ILE 23 HB -0.05 0.12 0.18 -0.04 1.89 2.10 1piqA1 ILE 23 HG12 -0.03 -0.05 0.04 -0.04 1.49 1.41 1piqA1 ILE 23 HG13 -0.05 0.11 0.08 -0.04 1.21 1.31 1piqA1 ILE 23 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 1piqA1 ILE 23 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.76 1piqA1 ALA 24 H -0.08 0.56 -0.15 -0.55 8.40 8.18 1piqA1 ALA 24 HA -0.04 -0.01 0.46 -0.75 4.34 3.99 1piqA1 ALA 24 HB3 -0.07 0.03 0.13 -0.04 1.41 1.47 1piqA1 ARG 25 H -0.07 0.50 -0.22 -0.55 8.46 8.11 1piqA1 ARG 25 HA -0.04 0.02 0.53 -0.75 4.34 4.11 1piqA1 ARG 25 HB2 -0.06 0.14 0.18 -0.04 1.90 2.12 1piqA1 ARG 25 HB3 -0.04 -0.06 0.04 -0.04 1.80 1.70 1piqA1 ARG 25 HG2 -0.05 -0.06 0.04 -0.04 1.67 1.57 1piqA1 ARG 25 HG3 -0.08 0.31 0.11 -0.04 1.67 1.97 1piqA1 ARG 25 HD2 -0.06 -0.01 0.01 -0.04 3.22 3.11 1piqA1 ARG 25 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.13 1piqA1 ILE 26 H -0.04 0.53 -0.08 -0.55 8.25 8.11 1piqA1 ILE 26 HA -0.02 0.02 0.49 -0.75 4.18 3.91 1piqA1 ILE 26 HB -0.03 0.10 0.21 -0.04 1.89 2.13 1piqA1 ILE 26 HG12 -0.02 -0.05 0.04 -0.04 1.49 1.42 1piqA1 ILE 26 HG13 -0.04 0.20 0.11 -0.04 1.21 1.44 1piqA1 ILE 26 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1piqA1 ILE 26 HD13 -0.03 -0.03 -0.03 -0.04 0.88 0.75 1piqA1 LYS 27 H -0.03 0.63 -0.08 -0.55 8.42 8.39 1piqA1 LYS 27 HA -0.02 0.01 0.35 -0.75 4.32 3.91 1piqA1 LYS 27 HB2 -0.02 0.09 0.14 -0.04 1.87 2.03 1piqA1 LYS 27 HB3 -0.02 -0.05 0.01 -0.04 1.79 1.69 1piqA1 LYS 27 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.36 1piqA1 LYS 27 HG3 -0.02 0.24 0.07 -0.04 1.46 1.71 1piqA1 LYS 27 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 1piqA1 LYS 27 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 1piqA1 LYS 27 HE2 -0.03 0.01 -0.14 -0.04 2.99 2.80 1piqA1 LYS 27 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1piqA1 LYS 28 H -0.02 0.44 -0.29 -0.55 8.42 7.99 1piqA1 LYS 28 HA -0.01 -0.01 0.45 -0.75 4.32 3.99 1piqA1 LYS 28 HB2 -0.02 0.01 0.14 -0.04 1.87 1.97 1piqA1 LYS 28 HB3 -0.02 0.10 0.20 -0.04 1.79 2.03 1piqA1 LYS 28 HG2 -0.01 0.03 -0.18 -0.04 1.46 1.26 1piqA1 LYS 28 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.40 1piqA1 LYS 28 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 1piqA1 LYS 28 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1piqA1 LYS 28 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1piqA1 LYS 28 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1piqA1 LEU 29 H -0.02 0.53 -0.13 -0.55 8.37 8.21 1piqA1 LEU 29 HA -0.01 0.00 0.38 -0.75 4.35 3.97 1piqA1 LEU 29 HB2 -0.02 0.04 0.16 -0.04 1.64 1.78 1piqA1 LEU 29 HB3 -0.01 0.07 0.17 -0.04 1.64 1.83 1piqA1 LEU 29 HG -0.01 0.01 -0.07 -0.04 1.64 1.53 1piqA1 LEU 29 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 1piqA1 LEU 29 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.81 1piqA1 ILE 30 H -0.01 0.44 -0.22 -0.55 8.25 7.91 1piqA1 ILE 30 HA -0.01 0.10 0.65 -0.75 4.18 4.17 1piqA1 ILE 30 HB -0.01 -0.08 0.14 -0.04 1.89 1.90 1piqA1 ILE 30 HG12 -0.01 0.25 0.10 -0.04 1.49 1.79 1piqA1 ILE 30 HG13 -0.01 0.01 -0.21 -0.04 1.21 0.96 1piqA1 ILE 30 HG23 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1piqA1 ILE 30 HD13 -0.01 -0.05 -0.06 -0.04 0.88 0.72 1piqA1 GLY 31 H -0.01 0.28 -0.66 -0.55 8.43 7.49 1piqA1 GLY 31 HA2 -0.01 0.07 0.46 -0.51 4.01 4.02 1piqA1 GLY 31 HA3 -0.01 0.04 0.21 -0.51 4.01 3.74