============================================================================= 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 1.016 12.401 -17.605 -99.200 -91.000 HIS 31 0.900 2.201 -11.760 -8.171 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1scyA10 ALA 1 HA -0.60 -0.07 0.22 -0.75 4.34 3.14 1scyA10 ALA 1 HB3 -0.26 -0.01 0.04 -0.04 1.41 1.14 1scyA10 PHE 2 H -0.10 0.03 0.07 -0.55 8.34 7.79 1scyA10 PHE 2 HA 0.00 0.15 0.82 -0.75 4.62 4.83 1scyA10 PHE 2 HB2 0.00 0.06 0.07 -0.04 3.15 3.25 1scyA10 PHE 2 HB3 0.00 -0.04 0.02 -0.04 3.06 3.00 1scyA10 PHE 2 HD2 0.00 0.04 0.06 -0.04 7.28 7.35 1scyA10 PHE 2 HE2 0.00 -0.09 -0.05 -0.04 7.38 7.21 1scyA10 PHE 2 HZ 0.00 -0.09 -0.03 -0.04 7.32 7.16 1scyA10 CYS 3 H 0.23 0.20 0.07 -0.55 8.50 8.44 1scyA10 CYS 3 HA 0.09 0.01 0.14 -0.75 4.58 4.06 1scyA10 CYS 3 HB2 0.09 0.11 -0.26 -0.04 2.97 2.88 1scyA10 CYS 3 HB3 0.08 0.05 0.02 -0.04 2.97 3.08 1scyA10 ASN 4 H 0.04 0.20 0.18 -0.55 8.53 8.41 1scyA10 ASN 4 HA 0.02 0.16 0.65 -0.75 4.76 4.83 1scyA10 ASN 4 HB2 0.02 0.17 0.17 -0.04 2.88 3.20 1scyA10 ASN 4 HB3 0.02 -0.03 0.26 -0.04 2.79 3.00 1scyA10 ASN 4 HD21 0.01 0.06 0.09 -0.04 7.03 7.15 1scyA10 ASN 4 HD22 0.01 0.06 0.03 -0.04 7.74 7.79 1scyA10 LEU 5 H 0.02 0.60 0.12 -0.55 8.37 8.56 1scyA10 LEU 5 HA 0.02 0.01 0.22 -0.75 4.35 3.83 1scyA10 LEU 5 HB2 0.01 0.10 0.14 -0.04 1.64 1.85 1scyA10 LEU 5 HB3 0.01 -0.00 0.10 -0.04 1.64 1.70 1scyA10 LEU 5 HG 0.01 0.03 -0.21 -0.04 1.64 1.42 1scyA10 LEU 5 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 1scyA10 LEU 5 HD23 0.01 0.02 0.02 -0.04 0.89 0.89 1scyA10 ARG 6 H 0.01 0.12 -0.29 -0.55 8.46 7.75 1scyA10 ARG 6 HA 0.00 0.09 0.34 -0.75 4.34 4.01 1scyA10 ARG 6 HB2 0.00 -0.03 0.06 -0.04 1.90 1.90 1scyA10 ARG 6 HB3 0.00 0.06 -0.00 -0.04 1.80 1.82 1scyA10 ARG 6 HG2 0.00 0.05 0.03 -0.04 1.67 1.71 1scyA10 ARG 6 HG3 0.00 -0.07 0.04 -0.04 1.67 1.60 1scyA10 ARG 6 HD2 0.00 0.03 0.00 -0.04 3.22 3.22 1scyA10 ARG 6 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 1scyA10 MET 7 H 0.01 0.32 -0.13 -0.55 8.47 8.12 1scyA10 MET 7 HA 0.00 0.07 0.52 -0.75 4.52 4.37 1scyA10 MET 7 HB2 0.01 0.01 0.12 -0.04 2.15 2.24 1scyA10 MET 7 HB3 0.01 0.09 0.19 -0.04 2.03 2.28 1scyA10 MET 7 HG2 0.00 -0.03 -0.01 -0.04 2.63 2.56 1scyA10 MET 7 HG3 0.01 0.03 0.01 -0.04 2.56 2.57 1scyA10 MET 7 HE3 0.00 0.01 -0.05 -0.04 2.10 2.03 1scyA10 CYS 8 H 0.01 0.42 -0.16 -0.55 8.50 8.22 1scyA10 CYS 8 HA 0.01 0.01 0.23 -0.75 4.58 4.08 1scyA10 CYS 8 HB2 0.02 -0.05 -0.07 -0.04 2.97 2.82 1scyA10 CYS 8 HB3 0.01 0.11 0.01 -0.04 2.97 3.05 1scyA10 GLN 9 H 0.00 0.69 -0.18 -0.55 8.47 8.44 1scyA10 GLN 9 HA -0.00 -0.04 0.39 -0.75 4.36 3.95 1scyA10 GLN 9 HB2 -0.00 0.07 0.10 -0.04 2.15 2.28 1scyA10 GLN 9 HB3 -0.01 0.10 0.06 -0.04 2.02 2.13 1scyA10 GLN 9 HG2 -0.02 -0.06 0.09 -0.04 2.40 2.37 1scyA10 GLN 9 HG3 -0.00 0.12 0.11 -0.04 2.39 2.57 1scyA10 GLN 9 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 1scyA10 GLN 9 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 1scyA10 LEU 10 H -0.00 0.41 -0.26 -0.55 8.37 7.96 1scyA10 LEU 10 HA -0.01 0.03 0.53 -0.75 4.35 4.15 1scyA10 LEU 10 HB2 -0.01 0.03 0.16 -0.04 1.64 1.78 1scyA10 LEU 10 HB3 -0.00 0.06 0.23 -0.04 1.64 1.89 1scyA10 LEU 10 HG -0.01 -0.01 -0.15 -0.04 1.64 1.44 1scyA10 LEU 10 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 1scyA10 LEU 10 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.83 1scyA10 SER 11 H -0.00 0.66 0.01 -0.55 8.46 8.58 1scyA10 SER 11 HA -0.00 0.03 0.32 -0.75 4.49 4.08 1scyA10 SER 11 HB2 0.00 0.05 0.07 -0.04 3.95 4.03 1scyA10 SER 11 HB3 0.00 -0.02 0.01 -0.04 3.93 3.88 1scyA10 CYS 12 H -0.00 0.62 -0.14 -0.55 8.50 8.43 1scyA10 CYS 12 HA 0.00 -0.00 0.35 -0.75 4.58 4.18 1scyA10 CYS 12 HB2 -0.00 0.07 0.10 -0.04 2.97 3.10 1scyA10 CYS 12 HB3 0.01 -0.09 -0.38 -0.04 2.97 2.47 1scyA10 ARG 13 H -0.01 0.51 -0.12 -0.55 8.46 8.29 1scyA10 ARG 13 HA -0.03 0.03 0.35 -0.75 4.34 3.93 1scyA10 ARG 13 HB2 -0.05 -0.03 0.17 -0.04 1.90 1.95 1scyA10 ARG 13 HB3 -0.02 0.10 0.30 -0.04 1.80 2.14 1scyA10 ARG 13 HG2 -0.02 0.03 -0.22 -0.04 1.67 1.42 1scyA10 ARG 13 HG3 -0.04 -0.06 0.02 -0.04 1.67 1.54 1scyA10 ARG 13 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 1scyA10 ARG 13 HD3 -0.06 -0.03 0.01 -0.04 3.22 3.10 1scyA10 SER 14 H -0.01 0.52 -0.33 -0.55 8.46 8.10 1scyA10 SER 14 HA -0.01 -0.01 0.48 -0.75 4.49 4.20 1scyA10 SER 14 HB2 -0.00 0.18 0.11 -0.04 3.95 4.20 1scyA10 SER 14 HB3 -0.00 -0.08 0.09 -0.04 3.93 3.89 1scyA10 LEU 15 H -0.00 0.48 -0.38 -0.55 8.37 7.92 1scyA10 LEU 15 HA 0.00 0.11 0.72 -0.75 4.35 4.43 1scyA10 LEU 15 HB2 0.00 0.06 0.11 -0.04 1.64 1.78 1scyA10 LEU 15 HB3 0.01 -0.06 0.15 -0.04 1.64 1.69 1scyA10 LEU 15 HG 0.00 0.11 -0.03 -0.04 1.64 1.68 1scyA10 LEU 15 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.84 1scyA10 LEU 15 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 1scyA10 GLY 16 H -0.01 0.58 -0.39 -0.55 8.43 8.07 1scyA10 GLY 16 HA2 -0.01 0.04 0.33 -0.51 4.01 3.87 1scyA10 GLY 16 HA3 0.02 0.01 0.42 -0.51 4.01 3.94 1scyA10 LEU 17 H 0.01 0.46 -0.43 -0.55 8.37 7.86 1scyA10 LEU 17 HA 0.05 -0.09 0.62 -0.75 4.35 4.18 1scyA10 LEU 17 HB2 0.01 -0.04 -0.12 -0.04 1.64 1.45 1scyA10 LEU 17 HB3 0.02 -0.02 -0.34 -0.04 1.64 1.26 1scyA10 LEU 17 HG 0.01 0.16 -0.22 -0.04 1.64 1.55 1scyA10 LEU 17 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 1scyA10 LEU 17 HD23 0.02 -0.02 -0.22 -0.04 0.89 0.63 1scyA10 LEU 18 H 0.07 0.62 0.31 -0.55 8.37 8.82 1scyA10 LEU 18 HA 0.01 0.07 0.66 -0.75 4.35 4.34 1scyA10 LEU 18 HB2 0.21 -0.05 0.07 -0.04 1.64 1.82 1scyA10 LEU 18 HB3 0.09 0.08 0.04 -0.04 1.64 1.81 1scyA10 LEU 18 HG 0.05 -0.03 -0.25 -0.04 1.64 1.38 1scyA10 LEU 18 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 1scyA10 LEU 18 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.86 1scyA10 GLY 19 H 0.00 0.23 0.18 -0.55 8.43 8.29 1scyA10 GLY 19 HA2 0.01 0.19 0.87 -0.51 4.01 4.57 1scyA10 GLY 19 HA3 0.01 0.02 0.14 -0.51 4.01 3.67 1scyA10 LYS 20 H 0.02 0.62 0.24 -0.55 8.42 8.74 1scyA10 LYS 20 HA 0.01 0.06 0.46 -0.75 4.32 4.10 1scyA10 LYS 20 HB2 0.02 -0.01 0.07 -0.04 1.87 1.90 1scyA10 LYS 20 HB3 0.02 0.11 -0.28 -0.04 1.79 1.60 1scyA10 LYS 20 HG2 0.02 0.02 -0.19 -0.04 1.46 1.26 1scyA10 LYS 20 HG3 0.02 -0.07 -0.18 -0.04 1.46 1.19 1scyA10 LYS 20 HD2 0.02 0.13 -0.48 -0.04 1.69 1.32 1scyA10 LYS 20 HD3 0.02 -0.01 -0.13 -0.04 1.68 1.52 1scyA10 LYS 20 HE2 0.02 -0.11 -0.41 -0.04 2.99 2.44 1scyA10 LYS 20 HE3 0.02 0.04 -0.21 -0.04 2.99 2.80 1scyA10 CYS 21 H 0.02 0.14 0.13 -0.55 8.50 8.24 1scyA10 CYS 21 HA 0.03 0.09 0.70 -0.75 4.58 4.65 1scyA10 CYS 21 HB2 0.03 -0.03 0.14 -0.04 2.97 3.06 1scyA10 CYS 21 HB3 0.04 0.18 -0.10 -0.04 2.97 3.06 1scyA10 ILE 22 H 0.03 0.68 0.35 -0.55 8.25 8.76 1scyA10 ILE 22 HA 0.03 0.14 0.71 -0.75 4.18 4.30 1scyA10 ILE 22 HB 0.02 0.06 0.04 -0.04 1.89 1.98 1scyA10 ILE 22 HG12 0.02 0.01 -0.10 -0.04 1.49 1.38 1scyA10 ILE 22 HG13 0.01 0.01 -0.03 -0.04 1.21 1.16 1scyA10 ILE 22 HG23 0.02 -0.05 -0.01 -0.04 0.93 0.85 1scyA10 ILE 22 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 1scyA10 GLY 23 H 0.04 0.16 0.09 -0.55 8.43 8.17 1scyA10 GLY 23 HA2 0.08 0.08 0.20 -0.51 4.01 3.85 1scyA10 GLY 23 HA3 0.08 0.04 0.32 -0.51 4.01 3.94 1scyA10 ASP 24 H 0.06 0.03 -0.08 -0.55 8.40 7.87 1scyA10 ASP 24 HA 0.09 0.15 0.62 -0.75 4.63 4.73 1scyA10 ASP 24 HB2 -0.14 0.01 -0.14 -0.04 2.71 2.41 1scyA10 ASP 24 HB3 -0.13 0.04 0.05 -0.04 2.70 2.61 1scyA10 LYS 25 H 0.04 0.15 -0.28 -0.55 8.42 7.78 1scyA10 LYS 25 HA -0.01 0.15 0.47 -0.75 4.32 4.17 1scyA10 LYS 25 HB2 0.00 -0.03 -0.17 -0.04 1.87 1.62 1scyA10 LYS 25 HB3 -0.01 0.12 -0.02 -0.04 1.79 1.84 1scyA10 LYS 25 HG2 -0.05 0.04 -0.20 -0.04 1.46 1.21 1scyA10 LYS 25 HG3 -0.01 -0.12 -0.06 -0.04 1.46 1.23 1scyA10 LYS 25 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 1scyA10 LYS 25 HD3 -0.03 0.05 -0.04 -0.04 1.68 1.62 1scyA10 LYS 25 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1scyA10 LYS 25 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 1scyA10 CYS 26 H 0.01 0.17 0.15 -0.55 8.50 8.28 1scyA10 CYS 26 HA 0.02 0.06 0.75 -0.75 4.58 4.65 1scyA10 CYS 26 HB2 0.02 -0.07 0.08 -0.04 2.97 2.95 1scyA10 CYS 26 HB3 0.01 0.01 0.12 -0.04 2.97 3.06 1scyA10 GLU 27 H 0.02 0.70 0.37 -0.55 8.60 9.14 1scyA10 GLU 27 HA 0.01 0.14 0.72 -0.75 4.29 4.41 1scyA10 GLU 27 HB2 0.01 -0.06 -0.01 -0.04 2.09 1.99 1scyA10 GLU 27 HB3 0.01 0.11 -0.05 -0.04 1.99 2.02 1scyA10 GLU 27 HG2 0.01 -0.01 -0.27 -0.04 2.34 2.03 1scyA10 GLU 27 HG3 0.01 0.00 -0.06 -0.04 2.34 2.25 1scyA10 CYS 28 H 0.01 0.28 0.03 -0.55 8.50 8.28 1scyA10 CYS 28 HA 0.02 0.20 0.61 -0.75 4.58 4.65 1scyA10 CYS 28 HB2 0.01 -0.01 0.06 -0.04 2.97 2.99 1scyA10 CYS 28 HB3 0.01 0.04 -0.16 -0.04 2.97 2.82 1scyA10 VAL 29 H 0.02 0.76 0.21 -0.55 8.24 8.67 1scyA10 VAL 29 HA 0.02 0.14 0.82 -0.75 4.13 4.35 1scyA10 VAL 29 HB 0.02 0.06 0.03 -0.04 2.12 2.18 1scyA10 VAL 29 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.87 1scyA10 VAL 29 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.87 1scyA10 LYS 30 H 0.02 0.14 0.11 -0.55 8.42 8.13 1scyA10 LYS 30 HA 0.05 0.01 0.44 -0.75 4.32 4.06 1scyA10 LYS 30 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 1scyA10 LYS 30 HB3 0.01 -0.04 0.15 -0.04 1.79 1.88 1scyA10 LYS 30 HG2 0.04 0.25 -0.21 -0.04 1.46 1.49 1scyA10 LYS 30 HG3 0.03 0.01 -0.04 -0.04 1.46 1.42 1scyA10 LYS 30 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 1scyA10 LYS 30 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.58 1scyA10 LYS 30 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1scyA10 LYS 30 HE3 0.00 -0.08 0.01 -0.04 2.99 2.89 1scyA10 HIS 31 H 0.13 0.16 0.29 -0.55 8.41 8.46 1scyA10 HIS 31 HA 0.00 0.04 0.18 -0.75 4.63 4.10 1scyA10 HIS 31 HB2 0.00 -0.02 0.03 -0.04 3.26 3.24 1scyA10 HIS 31 HB3 0.00 0.18 0.13 -0.04 3.20 3.47 1scyA10 HIS 31 HD2 0.00 -0.03 0.01 -0.04 6.97 6.90 1scyA10 HIS 31 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70