============================================================================= 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. PHE 2 1.000 0.206 10.525 -12.568 -99.200 -91.000 HIS 31 0.900 3.282 -12.622 -7.702 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1scyA17 ALA 1 HA 0.05 -0.06 0.15 -0.75 4.34 3.72 1scyA17 ALA 1 HB3 0.05 -0.02 0.08 -0.04 1.41 1.48 1scyA17 PHE 2 H 0.19 0.01 0.08 -0.55 8.34 8.06 1scyA17 PHE 2 HA 0.00 0.17 0.69 -0.75 4.62 4.73 1scyA17 PHE 2 HB2 0.00 -0.03 0.10 -0.04 3.15 3.19 1scyA17 PHE 2 HB3 0.00 -0.05 -0.03 -0.04 3.06 2.95 1scyA17 PHE 2 HD2 0.00 0.03 -0.09 -0.04 7.28 7.18 1scyA17 PHE 2 HE2 0.00 -0.02 0.01 -0.04 7.38 7.33 1scyA17 PHE 2 HZ 0.00 -0.03 0.02 -0.04 7.32 7.27 1scyA17 CYS 3 H -0.83 0.57 0.20 -0.55 8.50 7.89 1scyA17 CYS 3 HA -0.08 0.05 0.37 -0.75 4.58 4.17 1scyA17 CYS 3 HB2 -0.23 0.07 -0.24 -0.04 2.97 2.53 1scyA17 CYS 3 HB3 -0.46 -0.01 -0.10 -0.04 2.97 2.36 1scyA17 ASN 4 H 0.03 0.27 0.15 -0.55 8.53 8.43 1scyA17 ASN 4 HA 0.11 0.11 0.66 -0.75 4.76 4.89 1scyA17 ASN 4 HB2 0.06 0.14 0.11 -0.04 2.88 3.15 1scyA17 ASN 4 HB3 0.03 0.06 0.21 -0.04 2.79 3.06 1scyA17 ASN 4 HD21 0.02 0.13 0.05 -0.04 7.03 7.19 1scyA17 ASN 4 HD22 0.02 0.04 0.01 -0.04 7.74 7.77 1scyA17 LEU 5 H 0.09 0.44 0.12 -0.55 8.37 8.47 1scyA17 LEU 5 HA 0.02 0.03 0.31 -0.75 4.35 3.97 1scyA17 LEU 5 HB2 0.06 0.12 0.13 -0.04 1.64 1.91 1scyA17 LEU 5 HB3 0.05 -0.01 0.10 -0.04 1.64 1.74 1scyA17 LEU 5 HG 0.03 -0.00 -0.23 -0.04 1.64 1.39 1scyA17 LEU 5 HD13 0.02 0.00 0.04 -0.04 0.93 0.95 1scyA17 LEU 5 HD23 0.03 0.02 -0.00 -0.04 0.89 0.90 1scyA17 ARG 6 H 0.03 0.11 -0.29 -0.55 8.46 7.75 1scyA17 ARG 6 HA 0.02 0.10 0.37 -0.75 4.34 4.07 1scyA17 ARG 6 HB2 0.02 0.01 0.08 -0.04 1.90 1.97 1scyA17 ARG 6 HB3 0.02 0.01 0.05 -0.04 1.80 1.83 1scyA17 ARG 6 HG2 0.01 0.03 -0.10 -0.04 1.67 1.57 1scyA17 ARG 6 HG3 0.01 0.01 0.05 -0.04 1.67 1.69 1scyA17 ARG 6 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 1scyA17 ARG 6 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1scyA17 MET 7 H 0.02 0.15 -0.19 -0.55 8.47 7.91 1scyA17 MET 7 HA 0.01 0.07 0.50 -0.75 4.52 4.35 1scyA17 MET 7 HB2 0.01 -0.01 0.11 -0.04 2.15 2.22 1scyA17 MET 7 HB3 0.01 0.10 0.16 -0.04 2.03 2.26 1scyA17 MET 7 HG2 0.01 -0.03 0.02 -0.04 2.63 2.59 1scyA17 MET 7 HG3 0.01 0.03 0.01 -0.04 2.56 2.56 1scyA17 MET 7 HE3 -0.00 0.01 -0.05 -0.04 2.10 2.02 1scyA17 CYS 8 H 0.01 0.56 -0.15 -0.55 8.50 8.37 1scyA17 CYS 8 HA -0.00 0.04 0.27 -0.75 4.58 4.13 1scyA17 CYS 8 HB2 -0.01 0.01 -0.06 -0.04 2.97 2.87 1scyA17 CYS 8 HB3 0.00 0.07 0.12 -0.04 2.97 3.12 1scyA17 GLN 9 H 0.01 0.70 -0.06 -0.55 8.47 8.58 1scyA17 GLN 9 HA 0.01 -0.12 0.44 -0.75 4.36 3.94 1scyA17 GLN 9 HB2 0.01 0.12 0.17 -0.04 2.15 2.41 1scyA17 GLN 9 HB3 0.01 -0.00 0.04 -0.04 2.02 2.03 1scyA17 GLN 9 HG2 0.01 0.07 0.11 -0.04 2.40 2.55 1scyA17 GLN 9 HG3 0.02 -0.01 0.02 -0.04 2.39 2.37 1scyA17 GLN 9 HE21 0.01 -0.08 -0.02 -0.04 6.97 6.84 1scyA17 GLN 9 HE22 0.01 0.51 0.08 -0.04 7.69 8.25 1scyA17 LEU 10 H 0.01 0.49 -0.23 -0.55 8.37 8.10 1scyA17 LEU 10 HA 0.01 0.02 0.41 -0.75 4.35 4.03 1scyA17 LEU 10 HB2 0.01 0.02 0.14 -0.04 1.64 1.76 1scyA17 LEU 10 HB3 0.01 0.05 0.20 -0.04 1.64 1.86 1scyA17 LEU 10 HG 0.00 0.01 -0.18 -0.04 1.64 1.43 1scyA17 LEU 10 HD13 0.00 -0.01 0.03 -0.04 0.93 0.92 1scyA17 LEU 10 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1scyA17 SER 11 H 0.00 0.69 -0.07 -0.55 8.46 8.53 1scyA17 SER 11 HA 0.00 0.04 0.46 -0.75 4.49 4.24 1scyA17 SER 11 HB2 -0.00 -0.01 0.00 -0.04 3.95 3.90 1scyA17 SER 11 HB3 0.00 -0.03 0.07 -0.04 3.93 3.93 1scyA17 CYS 12 H 0.00 0.62 -0.09 -0.55 8.50 8.49 1scyA17 CYS 12 HA 0.00 0.02 0.16 -0.75 4.58 4.01 1scyA17 CYS 12 HB2 0.01 0.06 0.05 -0.04 2.97 3.04 1scyA17 CYS 12 HB3 0.01 -0.12 -0.45 -0.04 2.97 2.37 1scyA17 ARG 13 H 0.01 0.64 -0.14 -0.55 8.46 8.41 1scyA17 ARG 13 HA 0.01 0.15 0.47 -0.75 4.34 4.22 1scyA17 ARG 13 HB2 0.01 -0.06 0.16 -0.04 1.90 1.97 1scyA17 ARG 13 HB3 0.01 0.10 0.26 -0.04 1.80 2.12 1scyA17 ARG 13 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.62 1scyA17 ARG 13 HG3 0.00 -0.08 0.01 -0.04 1.67 1.57 1scyA17 ARG 13 HD2 -0.00 -0.08 -0.05 -0.04 3.22 3.04 1scyA17 ARG 13 HD3 0.00 0.16 -0.09 -0.04 3.22 3.25 1scyA17 SER 14 H 0.00 0.45 -0.34 -0.55 8.46 8.02 1scyA17 SER 14 HA -0.00 0.02 0.59 -0.75 4.49 4.35 1scyA17 SER 14 HB2 0.00 0.11 0.19 -0.04 3.95 4.21 1scyA17 SER 14 HB3 -0.00 -0.08 0.12 -0.04 3.93 3.93 1scyA17 LEU 15 H 0.00 0.39 -0.22 -0.55 8.37 7.99 1scyA17 LEU 15 HA 0.00 0.06 0.66 -0.75 4.35 4.31 1scyA17 LEU 15 HB2 0.00 0.04 0.06 -0.04 1.64 1.71 1scyA17 LEU 15 HB3 0.00 -0.06 0.08 -0.04 1.64 1.62 1scyA17 LEU 15 HG 0.00 0.16 -0.05 -0.04 1.64 1.70 1scyA17 LEU 15 HD13 -0.00 -0.04 -0.09 -0.04 0.93 0.76 1scyA17 LEU 15 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 1scyA17 GLY 16 H 0.00 0.34 -0.51 -0.55 8.43 7.71 1scyA17 GLY 16 HA2 -0.01 0.06 0.34 -0.51 4.01 3.90 1scyA17 GLY 16 HA3 -0.00 -0.01 0.51 -0.51 4.01 4.00 1scyA17 LEU 17 H 0.01 0.53 -0.06 -0.55 8.37 8.30 1scyA17 LEU 17 HA 0.04 0.06 0.67 -0.75 4.35 4.37 1scyA17 LEU 17 HB2 0.01 -0.06 -0.15 -0.04 1.64 1.40 1scyA17 LEU 17 HB3 0.02 0.04 -0.30 -0.04 1.64 1.36 1scyA17 LEU 17 HG 0.01 0.12 -0.57 -0.04 1.64 1.16 1scyA17 LEU 17 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 1scyA17 LEU 17 HD23 0.02 0.02 -0.19 -0.04 0.89 0.70 1scyA17 LEU 18 H 0.03 0.71 0.06 -0.55 8.37 8.62 1scyA17 LEU 18 HA 0.04 0.11 0.77 -0.75 4.35 4.52 1scyA17 LEU 18 HB2 0.12 -0.01 -0.16 -0.04 1.64 1.55 1scyA17 LEU 18 HB3 0.04 0.06 0.08 -0.04 1.64 1.77 1scyA17 LEU 18 HG 0.01 0.06 -0.19 -0.04 1.64 1.48 1scyA17 LEU 18 HD13 0.06 -0.02 0.01 -0.04 0.93 0.95 1scyA17 LEU 18 HD23 -0.04 0.02 -0.06 -0.04 0.89 0.77 1scyA17 GLY 19 H 0.02 0.13 0.14 -0.55 8.43 8.17 1scyA17 GLY 19 HA2 0.00 0.20 0.31 -0.51 4.01 4.01 1scyA17 GLY 19 HA3 0.00 -0.02 0.15 -0.51 4.01 3.64 1scyA17 LYS 20 H -0.01 0.69 0.01 -0.55 8.42 8.56 1scyA17 LYS 20 HA -0.00 0.13 0.61 -0.75 4.32 4.30 1scyA17 LYS 20 HB2 -0.01 -0.10 -0.03 -0.04 1.87 1.68 1scyA17 LYS 20 HB3 -0.01 -0.01 0.10 -0.04 1.79 1.82 1scyA17 LYS 20 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.36 1scyA17 LYS 20 HG3 -0.01 0.01 0.01 -0.04 1.46 1.44 1scyA17 LYS 20 HD2 -0.01 0.18 0.02 -0.04 1.69 1.84 1scyA17 LYS 20 HD3 -0.01 -0.00 -0.34 -0.04 1.68 1.29 1scyA17 LYS 20 HE2 -0.02 -0.05 -0.05 -0.04 2.99 2.83 1scyA17 LYS 20 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1scyA17 CYS 21 H -0.01 0.19 -0.05 -0.55 8.50 8.09 1scyA17 CYS 21 HA -0.05 0.09 0.63 -0.75 4.58 4.50 1scyA17 CYS 21 HB2 -0.01 -0.06 0.04 -0.04 2.97 2.90 1scyA17 CYS 21 HB3 0.01 0.00 0.17 -0.04 2.97 3.11 1scyA17 ILE 22 H -0.07 0.75 0.43 -0.55 8.25 8.80 1scyA17 ILE 22 HA -0.06 0.13 0.83 -0.75 4.18 4.33 1scyA17 ILE 22 HB -0.07 0.13 0.18 -0.04 1.89 2.10 1scyA17 ILE 22 HG12 -0.02 0.00 -0.01 -0.04 1.49 1.42 1scyA17 ILE 22 HG13 -0.03 0.06 -0.10 -0.04 1.21 1.10 1scyA17 ILE 22 HG23 -0.05 -0.04 0.06 -0.04 0.93 0.86 1scyA17 ILE 22 HD13 -0.02 -0.00 0.01 -0.04 0.88 0.82 1scyA17 GLY 23 H -0.12 0.18 0.13 -0.55 8.43 8.07 1scyA17 GLY 23 HA2 -1.27 0.07 0.14 -0.51 4.01 2.44 1scyA17 GLY 23 HA3 -0.35 0.06 0.34 -0.51 4.01 3.55 1scyA17 ASP 24 H -0.17 0.05 -0.03 -0.55 8.40 7.71 1scyA17 ASP 24 HA -0.15 0.21 0.68 -0.75 4.63 4.62 1scyA17 ASP 24 HB2 -0.06 0.04 -0.07 -0.04 2.71 2.58 1scyA17 ASP 24 HB3 -0.05 0.04 0.08 -0.04 2.70 2.73 1scyA17 LYS 25 H -0.15 0.17 -0.48 -0.55 8.42 7.40 1scyA17 LYS 25 HA -0.06 0.18 0.69 -0.75 4.32 4.37 1scyA17 LYS 25 HB2 -0.06 -0.09 0.06 -0.04 1.87 1.74 1scyA17 LYS 25 HB3 -0.04 0.08 -0.12 -0.04 1.79 1.67 1scyA17 LYS 25 HG2 -0.04 0.13 -0.22 -0.04 1.46 1.29 1scyA17 LYS 25 HG3 -0.06 -0.18 -0.23 -0.04 1.46 0.95 1scyA17 LYS 25 HD2 -0.03 -0.04 -0.04 -0.04 1.69 1.54 1scyA17 LYS 25 HD3 -0.03 0.05 -0.06 -0.04 1.68 1.60 1scyA17 LYS 25 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1scyA17 LYS 25 HE3 -0.03 0.05 -0.06 -0.04 2.99 2.92 1scyA17 CYS 26 H -0.05 0.23 0.12 -0.55 8.50 8.25 1scyA17 CYS 26 HA -0.05 0.01 0.81 -0.75 4.58 4.60 1scyA17 CYS 26 HB2 -0.04 -0.05 0.06 -0.04 2.97 2.90 1scyA17 CYS 26 HB3 -0.03 0.03 0.14 -0.04 2.97 3.07 1scyA17 GLU 27 H -0.03 0.57 0.24 -0.55 8.60 8.83 1scyA17 GLU 27 HA -0.02 0.19 0.72 -0.75 4.29 4.43 1scyA17 GLU 27 HB2 -0.02 0.03 0.04 -0.04 2.09 2.09 1scyA17 GLU 27 HB3 -0.02 0.04 0.16 -0.04 1.99 2.13 1scyA17 GLU 27 HG2 -0.01 0.05 0.06 -0.04 2.34 2.40 1scyA17 GLU 27 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 1scyA17 CYS 28 H -0.01 0.18 -0.02 -0.55 8.50 8.11 1scyA17 CYS 28 HA 0.00 0.12 0.43 -0.75 4.58 4.38 1scyA17 CYS 28 HB2 0.00 0.01 0.06 -0.04 2.97 3.00 1scyA17 CYS 28 HB3 0.01 0.03 -0.09 -0.04 2.97 2.87 1scyA17 VAL 29 H 0.00 0.46 0.11 -0.55 8.24 8.27 1scyA17 VAL 29 HA 0.00 0.06 0.41 -0.75 4.13 3.85 1scyA17 VAL 29 HB -0.01 0.01 -0.00 -0.04 2.12 2.08 1scyA17 VAL 29 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 1scyA17 VAL 29 HG23 -0.01 0.06 -0.15 -0.04 0.95 0.80 1scyA17 LYS 30 H 0.01 0.13 0.12 -0.55 8.42 8.13 1scyA17 LYS 30 HA 0.04 0.16 0.54 -0.75 4.32 4.32 1scyA17 LYS 30 HB2 0.02 0.02 0.13 -0.04 1.87 1.99 1scyA17 LYS 30 HB3 0.02 -0.04 0.23 -0.04 1.79 1.96 1scyA17 LYS 30 HG2 0.03 -0.04 0.07 -0.04 1.46 1.48 1scyA17 LYS 30 HG3 0.03 0.16 0.04 -0.04 1.46 1.65 1scyA17 LYS 30 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1scyA17 LYS 30 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 1scyA17 LYS 30 HE2 0.01 -0.03 0.06 -0.04 2.99 2.99 1scyA17 LYS 30 HE3 0.01 -0.02 0.05 -0.04 2.99 2.99 1scyA17 HIS 31 H 0.09 0.44 0.05 -0.55 8.41 8.45 1scyA17 HIS 31 HA -0.00 0.03 0.06 -0.75 4.63 3.96 1scyA17 HIS 31 HB2 -0.00 0.07 -0.11 -0.04 3.26 3.19 1scyA17 HIS 31 HB3 -0.00 0.11 -0.10 -0.04 3.20 3.17 1scyA17 HIS 31 HD2 0.00 -0.01 -0.05 -0.04 6.97 6.87 1scyA17 HIS 31 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68