============================================================================= 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 0.935 13.518 -16.282 -99.200 -91.000 HIS 31 0.900 7.475 -7.646 -6.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1scyA4 ALA 1 HA -0.17 -0.09 0.18 -0.75 4.34 3.51 1scyA4 ALA 1 HB3 -0.42 -0.06 0.07 -0.04 1.41 0.96 1scyA4 PHE 2 H -0.55 0.24 0.16 -0.55 8.34 7.64 1scyA4 PHE 2 HA -0.00 0.01 0.63 -0.75 4.62 4.50 1scyA4 PHE 2 HB2 -0.00 0.03 0.25 -0.04 3.15 3.38 1scyA4 PHE 2 HB3 -0.00 -0.05 0.11 -0.04 3.06 3.08 1scyA4 PHE 2 HD2 -0.00 -0.01 -0.09 -0.04 7.28 7.13 1scyA4 PHE 2 HE2 -0.00 -0.03 -0.03 -0.04 7.38 7.27 1scyA4 PHE 2 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.25 1scyA4 CYS 3 H 0.12 0.37 0.03 -0.55 8.50 8.47 1scyA4 CYS 3 HA 0.05 -0.06 0.43 -0.75 4.58 4.24 1scyA4 CYS 3 HB2 0.05 -0.05 -0.49 -0.04 2.97 2.43 1scyA4 CYS 3 HB3 0.03 0.31 -0.42 -0.04 2.97 2.85 1scyA4 ASN 4 H 0.02 0.11 0.12 -0.55 8.53 8.23 1scyA4 ASN 4 HA -0.01 0.20 0.71 -0.75 4.76 4.91 1scyA4 ASN 4 HB2 0.00 0.20 0.07 -0.04 2.88 3.12 1scyA4 ASN 4 HB3 0.01 -0.01 0.19 -0.04 2.79 2.94 1scyA4 ASN 4 HD21 0.00 0.13 0.05 -0.04 7.03 7.18 1scyA4 ASN 4 HD22 0.00 0.05 0.02 -0.04 7.74 7.78 1scyA4 LEU 5 H -0.01 0.33 0.06 -0.55 8.37 8.19 1scyA4 LEU 5 HA -0.01 0.06 0.18 -0.75 4.35 3.84 1scyA4 LEU 5 HB2 -0.02 0.10 0.05 -0.04 1.64 1.73 1scyA4 LEU 5 HB3 -0.02 0.01 0.04 -0.04 1.64 1.63 1scyA4 LEU 5 HG -0.02 -0.01 -0.14 -0.04 1.64 1.43 1scyA4 LEU 5 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.82 1scyA4 LEU 5 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 1scyA4 ARG 6 H -0.01 0.09 -0.27 -0.55 8.46 7.72 1scyA4 ARG 6 HA -0.00 0.12 0.52 -0.75 4.34 4.22 1scyA4 ARG 6 HB2 -0.00 -0.01 0.10 -0.04 1.90 1.94 1scyA4 ARG 6 HB3 -0.00 0.06 -0.02 -0.04 1.80 1.80 1scyA4 ARG 6 HG2 -0.00 0.04 0.01 -0.04 1.67 1.68 1scyA4 ARG 6 HG3 -0.00 0.03 0.03 -0.04 1.67 1.69 1scyA4 ARG 6 HD2 -0.01 -0.11 -0.02 -0.04 3.22 3.04 1scyA4 ARG 6 HD3 -0.01 0.04 0.00 -0.04 3.22 3.22 1scyA4 MET 7 H 0.00 0.10 -0.13 -0.55 8.47 7.89 1scyA4 MET 7 HA 0.00 0.07 0.35 -0.75 4.52 4.19 1scyA4 MET 7 HB2 0.01 0.00 0.12 -0.04 2.15 2.23 1scyA4 MET 7 HB3 0.01 0.08 0.15 -0.04 2.03 2.22 1scyA4 MET 7 HG2 0.01 -0.00 0.03 -0.04 2.63 2.63 1scyA4 MET 7 HG3 0.01 0.03 0.02 -0.04 2.56 2.58 1scyA4 MET 7 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 1scyA4 CYS 8 H 0.00 0.47 -0.27 -0.55 8.50 8.16 1scyA4 CYS 8 HA 0.01 0.02 0.26 -0.75 4.58 4.11 1scyA4 CYS 8 HB2 0.00 0.01 0.02 -0.04 2.97 2.97 1scyA4 CYS 8 HB3 -0.00 0.07 0.07 -0.04 2.97 3.07 1scyA4 GLN 9 H -0.00 0.66 -0.03 -0.55 8.47 8.55 1scyA4 GLN 9 HA -0.00 -0.09 0.51 -0.75 4.36 4.03 1scyA4 GLN 9 HB2 -0.01 0.13 0.23 -0.04 2.15 2.47 1scyA4 GLN 9 HB3 -0.00 -0.03 0.09 -0.04 2.02 2.04 1scyA4 GLN 9 HG2 -0.01 -0.18 0.23 -0.04 2.40 2.40 1scyA4 GLN 9 HG3 -0.01 -0.00 0.09 -0.04 2.39 2.42 1scyA4 GLN 9 HE21 -0.03 0.53 0.15 -0.04 6.97 7.58 1scyA4 GLN 9 HE22 -0.03 -0.09 0.04 -0.04 7.69 7.57 1scyA4 LEU 10 H 0.00 0.58 -0.23 -0.55 8.37 8.17 1scyA4 LEU 10 HA 0.00 -0.01 0.45 -0.75 4.35 4.04 1scyA4 LEU 10 HB2 0.00 -0.01 0.09 -0.04 1.64 1.69 1scyA4 LEU 10 HB3 0.00 0.07 0.16 -0.04 1.64 1.82 1scyA4 LEU 10 HG 0.00 -0.05 -0.00 -0.04 1.64 1.55 1scyA4 LEU 10 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.76 1scyA4 LEU 10 HD23 0.00 -0.01 0.06 -0.04 0.89 0.90 1scyA4 SER 11 H 0.00 0.57 -0.16 -0.55 8.46 8.33 1scyA4 SER 11 HA 0.00 0.02 0.51 -0.75 4.49 4.27 1scyA4 SER 11 HB2 0.00 0.02 0.12 -0.04 3.95 4.06 1scyA4 SER 11 HB3 0.01 0.08 0.18 -0.04 3.93 4.15 1scyA4 CYS 12 H 0.00 0.69 0.08 -0.55 8.50 8.73 1scyA4 CYS 12 HA 0.01 -0.02 0.13 -0.75 4.58 3.94 1scyA4 CYS 12 HB2 0.00 0.02 0.14 -0.04 2.97 3.09 1scyA4 CYS 12 HB3 0.01 -0.07 -0.18 -0.04 2.97 2.69 1scyA4 ARG 13 H 0.00 0.64 -0.21 -0.55 8.46 8.34 1scyA4 ARG 13 HA 0.01 -0.04 0.51 -0.75 4.34 4.06 1scyA4 ARG 13 HB2 0.00 -0.05 0.13 -0.04 1.90 1.94 1scyA4 ARG 13 HB3 0.00 0.30 0.13 -0.04 1.80 2.19 1scyA4 ARG 13 HG2 0.00 0.02 -0.33 -0.04 1.67 1.32 1scyA4 ARG 13 HG3 0.00 -0.07 -0.00 -0.04 1.67 1.56 1scyA4 ARG 13 HD2 0.00 -0.07 0.00 -0.04 3.22 3.12 1scyA4 ARG 13 HD3 0.00 0.04 0.07 -0.04 3.22 3.29 1scyA4 SER 14 H 0.00 0.58 -0.24 -0.55 8.46 8.25 1scyA4 SER 14 HA 0.00 -0.01 0.33 -0.75 4.49 4.07 1scyA4 SER 14 HB2 0.00 0.03 0.05 -0.04 3.95 3.99 1scyA4 SER 14 HB3 0.00 -0.08 0.10 -0.04 3.93 3.91 1scyA4 LEU 15 H 0.01 0.40 -0.48 -0.55 8.37 7.75 1scyA4 LEU 15 HA 0.01 0.11 0.69 -0.75 4.35 4.39 1scyA4 LEU 15 HB2 0.01 0.05 -0.04 -0.04 1.64 1.62 1scyA4 LEU 15 HB3 0.01 -0.04 0.04 -0.04 1.64 1.60 1scyA4 LEU 15 HG 0.01 0.00 -0.16 -0.04 1.64 1.45 1scyA4 LEU 15 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.79 1scyA4 LEU 15 HD23 0.00 0.02 -0.12 -0.04 0.89 0.76 1scyA4 GLY 16 H 0.01 0.52 -0.20 -0.55 8.43 8.21 1scyA4 GLY 16 HA2 0.01 0.01 0.35 -0.51 4.01 3.87 1scyA4 GLY 16 HA3 0.01 -0.02 0.39 -0.51 4.01 3.88 1scyA4 LEU 17 H 0.01 0.44 -0.15 -0.55 8.37 8.12 1scyA4 LEU 17 HA 0.02 0.11 0.47 -0.75 4.35 4.20 1scyA4 LEU 17 HB2 0.01 -0.02 -0.16 -0.04 1.64 1.43 1scyA4 LEU 17 HB3 0.02 -0.14 -0.48 -0.04 1.64 1.00 1scyA4 LEU 17 HG 0.01 0.25 -0.68 -0.04 1.64 1.18 1scyA4 LEU 17 HD13 0.01 0.01 -0.14 -0.04 0.93 0.77 1scyA4 LEU 17 HD23 0.02 -0.01 -0.26 -0.04 0.89 0.59 1scyA4 LEU 18 H 0.03 0.63 0.23 -0.55 8.37 8.71 1scyA4 LEU 18 HA 0.01 0.06 0.68 -0.75 4.35 4.34 1scyA4 LEU 18 HB2 0.05 0.05 0.12 -0.04 1.64 1.82 1scyA4 LEU 18 HB3 0.02 -0.09 0.19 -0.04 1.64 1.71 1scyA4 LEU 18 HG -0.00 -0.00 0.05 -0.04 1.64 1.64 1scyA4 LEU 18 HD13 -0.08 0.02 -0.00 -0.04 0.93 0.83 1scyA4 LEU 18 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.67 1scyA4 GLY 19 H -0.00 0.18 0.19 -0.55 8.43 8.24 1scyA4 GLY 19 HA2 -0.00 0.17 0.82 -0.51 4.01 4.49 1scyA4 GLY 19 HA3 -0.00 -0.04 0.20 -0.51 4.01 3.65 1scyA4 LYS 20 H -0.01 0.63 0.31 -0.55 8.42 8.80 1scyA4 LYS 20 HA -0.02 0.14 0.57 -0.75 4.32 4.26 1scyA4 LYS 20 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.85 1scyA4 LYS 20 HB3 -0.04 0.07 -0.11 -0.04 1.79 1.67 1scyA4 LYS 20 HG2 -0.01 0.01 -0.11 -0.04 1.46 1.31 1scyA4 LYS 20 HG3 -0.01 -0.06 -0.16 -0.04 1.46 1.20 1scyA4 LYS 20 HD2 -0.01 0.02 -0.36 -0.04 1.69 1.30 1scyA4 LYS 20 HD3 -0.01 0.03 -0.11 -0.04 1.68 1.54 1scyA4 LYS 20 HE2 0.00 -0.04 -0.19 -0.04 2.99 2.73 1scyA4 LYS 20 HE3 0.00 0.01 -0.12 -0.04 2.99 2.84 1scyA4 CYS 21 H -0.02 0.20 0.04 -0.55 8.50 8.18 1scyA4 CYS 21 HA 0.00 0.16 0.78 -0.75 4.58 4.76 1scyA4 CYS 21 HB2 -0.01 -0.09 -0.32 -0.04 2.97 2.51 1scyA4 CYS 21 HB3 -0.02 -0.02 0.05 -0.04 2.97 2.95 1scyA4 ILE 22 H 0.01 0.66 0.26 -0.55 8.25 8.63 1scyA4 ILE 22 HA 0.01 0.12 0.67 -0.75 4.18 4.22 1scyA4 ILE 22 HB 0.02 0.02 0.09 -0.04 1.89 1.98 1scyA4 ILE 22 HG12 0.01 0.01 -0.06 -0.04 1.49 1.41 1scyA4 ILE 22 HG13 0.01 0.01 -0.09 -0.04 1.21 1.10 1scyA4 ILE 22 HG23 0.02 -0.02 0.06 -0.04 0.93 0.95 1scyA4 ILE 22 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 1scyA4 GLY 23 H 0.02 0.13 0.14 -0.55 8.43 8.18 1scyA4 GLY 23 HA2 -0.02 0.20 0.21 -0.51 4.01 3.89 1scyA4 GLY 23 HA3 0.06 0.01 0.37 -0.51 4.01 3.93 1scyA4 ASP 24 H 0.11 0.02 -0.10 -0.55 8.40 7.89 1scyA4 ASP 24 HA 0.31 0.05 0.50 -0.75 4.63 4.74 1scyA4 ASP 24 HB2 0.05 0.03 -0.13 -0.04 2.71 2.62 1scyA4 ASP 24 HB3 0.07 0.01 0.06 -0.04 2.70 2.80 1scyA4 LYS 25 H 0.06 0.12 -0.33 -0.55 8.42 7.71 1scyA4 LYS 25 HA 0.04 0.11 0.39 -0.75 4.32 4.10 1scyA4 LYS 25 HB2 0.03 -0.12 0.01 -0.04 1.87 1.75 1scyA4 LYS 25 HB3 0.02 0.17 -0.12 -0.04 1.79 1.83 1scyA4 LYS 25 HG2 0.02 0.08 -0.06 -0.04 1.46 1.45 1scyA4 LYS 25 HG3 0.03 -0.05 -0.27 -0.04 1.46 1.13 1scyA4 LYS 25 HD2 0.02 -0.08 -0.04 -0.04 1.69 1.55 1scyA4 LYS 25 HD3 0.01 0.04 -0.04 -0.04 1.68 1.66 1scyA4 LYS 25 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1scyA4 LYS 25 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1scyA4 CYS 26 H 0.02 0.14 0.19 -0.55 8.50 8.31 1scyA4 CYS 26 HA 0.01 0.11 0.77 -0.75 4.58 4.71 1scyA4 CYS 26 HB2 0.01 -0.04 0.12 -0.04 2.97 3.03 1scyA4 CYS 26 HB3 0.01 -0.01 0.12 -0.04 2.97 3.06 1scyA4 GLU 27 H 0.01 0.72 0.43 -0.55 8.60 9.21 1scyA4 GLU 27 HA 0.01 0.14 0.38 -0.75 4.29 4.06 1scyA4 GLU 27 HB2 0.01 0.08 -0.12 -0.04 2.09 2.02 1scyA4 GLU 27 HB3 0.01 -0.01 -0.07 -0.04 1.99 1.88 1scyA4 GLU 27 HG2 0.01 -0.03 0.09 -0.04 2.34 2.38 1scyA4 GLU 27 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 1scyA4 CYS 28 H 0.01 0.23 0.04 -0.55 8.50 8.24 1scyA4 CYS 28 HA 0.01 0.16 0.68 -0.75 4.58 4.67 1scyA4 CYS 28 HB2 0.01 0.01 0.06 -0.04 2.97 3.01 1scyA4 CYS 28 HB3 0.01 0.06 -0.17 -0.04 2.97 2.83 1scyA4 VAL 29 H 0.02 0.67 0.19 -0.55 8.24 8.57 1scyA4 VAL 29 HA 0.03 0.17 0.86 -0.75 4.13 4.44 1scyA4 VAL 29 HB 0.08 -0.01 -0.04 -0.04 2.12 2.10 1scyA4 VAL 29 HG13 0.03 -0.00 -0.09 -0.04 0.97 0.87 1scyA4 VAL 29 HG23 0.03 -0.01 0.03 -0.04 0.95 0.97 1scyA4 LYS 30 H 0.03 0.19 0.09 -0.55 8.42 8.18 1scyA4 LYS 30 HA 0.04 0.18 0.78 -0.75 4.32 4.56 1scyA4 LYS 30 HB2 0.02 0.01 0.14 -0.04 1.87 1.99 1scyA4 LYS 30 HB3 0.01 -0.03 0.22 -0.04 1.79 1.95 1scyA4 LYS 30 HG2 0.01 -0.07 0.13 -0.04 1.46 1.49 1scyA4 LYS 30 HG3 0.02 0.30 0.18 -0.04 1.46 1.92 1scyA4 LYS 30 HD2 0.01 -0.07 0.06 -0.04 1.69 1.65 1scyA4 LYS 30 HD3 0.01 -0.07 0.07 -0.04 1.68 1.64 1scyA4 LYS 30 HE2 0.01 -0.10 0.05 -0.04 2.99 2.90 1scyA4 LYS 30 HE3 0.01 -0.01 0.10 -0.04 2.99 3.05 1scyA4 HIS 31 H 0.13 0.40 -0.64 -0.55 8.41 7.76 1scyA4 HIS 31 HA 0.00 0.11 0.21 -0.75 4.63 4.20 1scyA4 HIS 31 HB2 0.00 -0.04 -0.05 -0.04 3.26 3.13 1scyA4 HIS 31 HB3 0.00 0.04 0.03 -0.04 3.20 3.23 1scyA4 HIS 31 HD2 0.00 -0.02 -0.03 -0.04 6.97 6.88 1scyA4 HIS 31 HE1 -0.00 0.00 -0.00 -0.04 7.75 7.70