============================================================================= 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 1.118 13.679 -14.541 -99.200 -91.000 HIS 31 0.900 1.458 -12.467 -10.853 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1scyA12 ALA 1 HA -0.59 -0.11 0.22 -0.75 4.34 3.12 1scyA12 ALA 1 HB3 -0.25 -0.01 0.05 -0.04 1.41 1.16 1scyA12 PHE 2 H -0.15 0.05 0.14 -0.55 8.34 7.82 1scyA12 PHE 2 HA 0.00 0.13 0.81 -0.75 4.62 4.80 1scyA12 PHE 2 HB2 0.00 0.10 0.18 -0.04 3.15 3.39 1scyA12 PHE 2 HB3 0.00 -0.04 0.06 -0.04 3.06 3.04 1scyA12 PHE 2 HD2 0.00 -0.01 -0.14 -0.04 7.28 7.09 1scyA12 PHE 2 HE2 0.00 -0.08 -0.06 -0.04 7.38 7.20 1scyA12 PHE 2 HZ 0.00 -0.07 -0.04 -0.04 7.32 7.17 1scyA12 CYS 3 H 0.15 0.45 0.16 -0.55 8.50 8.71 1scyA12 CYS 3 HA 0.07 0.05 0.29 -0.75 4.58 4.24 1scyA12 CYS 3 HB2 0.07 0.06 -0.46 -0.04 2.97 2.60 1scyA12 CYS 3 HB3 0.05 -0.00 -0.03 -0.04 2.97 2.94 1scyA12 ASN 4 H 0.04 0.18 0.17 -0.55 8.53 8.38 1scyA12 ASN 4 HA 0.01 0.17 0.44 -0.75 4.76 4.63 1scyA12 ASN 4 HB2 0.03 0.20 0.18 -0.04 2.88 3.24 1scyA12 ASN 4 HB3 0.02 -0.04 0.26 -0.04 2.79 2.98 1scyA12 ASN 4 HD21 0.01 0.08 0.07 -0.04 7.03 7.16 1scyA12 ASN 4 HD22 0.01 0.04 0.04 -0.04 7.74 7.79 1scyA12 LEU 5 H 0.00 0.71 0.14 -0.55 8.37 8.68 1scyA12 LEU 5 HA 0.01 0.00 0.21 -0.75 4.35 3.82 1scyA12 LEU 5 HB2 -0.00 0.10 0.08 -0.04 1.64 1.78 1scyA12 LEU 5 HB3 -0.01 0.01 0.08 -0.04 1.64 1.68 1scyA12 LEU 5 HG -0.00 0.01 -0.19 -0.04 1.64 1.42 1scyA12 LEU 5 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.85 1scyA12 LEU 5 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.85 1scyA12 ARG 6 H 0.00 0.13 -0.28 -0.55 8.46 7.76 1scyA12 ARG 6 HA 0.00 0.10 0.34 -0.75 4.34 4.03 1scyA12 ARG 6 HB2 -0.00 0.03 0.06 -0.04 1.90 1.95 1scyA12 ARG 6 HB3 0.00 -0.03 0.04 -0.04 1.80 1.77 1scyA12 ARG 6 HG2 0.00 0.02 -0.23 -0.04 1.67 1.42 1scyA12 ARG 6 HG3 -0.00 0.02 -0.00 -0.04 1.67 1.64 1scyA12 ARG 6 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 1scyA12 ARG 6 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 1scyA12 MET 7 H 0.01 0.20 -0.18 -0.55 8.47 7.94 1scyA12 MET 7 HA 0.01 0.10 0.63 -0.75 4.52 4.51 1scyA12 MET 7 HB2 0.01 0.01 0.11 -0.04 2.15 2.24 1scyA12 MET 7 HB3 0.01 0.05 0.18 -0.04 2.03 2.23 1scyA12 MET 7 HG2 0.01 -0.02 0.04 -0.04 2.63 2.62 1scyA12 MET 7 HG3 0.01 0.03 0.02 -0.04 2.56 2.58 1scyA12 MET 7 HE3 0.01 0.00 0.01 -0.04 2.10 2.09 1scyA12 CYS 8 H 0.01 0.64 -0.04 -0.55 8.50 8.56 1scyA12 CYS 8 HA 0.01 0.00 0.23 -0.75 4.58 4.07 1scyA12 CYS 8 HB2 0.02 -0.04 -0.08 -0.04 2.97 2.83 1scyA12 CYS 8 HB3 0.01 0.09 0.02 -0.04 2.97 3.05 1scyA12 GLN 9 H 0.01 0.70 -0.20 -0.55 8.47 8.44 1scyA12 GLN 9 HA 0.01 -0.05 0.39 -0.75 4.36 3.95 1scyA12 GLN 9 HB2 0.00 0.16 0.11 -0.04 2.15 2.38 1scyA12 GLN 9 HB3 0.00 0.05 -0.02 -0.04 2.02 2.01 1scyA12 GLN 9 HG2 0.01 -0.06 0.11 -0.04 2.40 2.42 1scyA12 GLN 9 HG3 0.00 0.05 0.06 -0.04 2.39 2.46 1scyA12 GLN 9 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 1scyA12 GLN 9 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1scyA12 LEU 10 H 0.01 0.40 -0.30 -0.55 8.37 7.94 1scyA12 LEU 10 HA 0.01 0.04 0.52 -0.75 4.35 4.17 1scyA12 LEU 10 HB2 0.01 0.05 0.18 -0.04 1.64 1.83 1scyA12 LEU 10 HB3 0.01 0.07 0.24 -0.04 1.64 1.92 1scyA12 LEU 10 HG 0.01 -0.01 -0.10 -0.04 1.64 1.49 1scyA12 LEU 10 HD13 0.01 -0.01 0.05 -0.04 0.93 0.94 1scyA12 LEU 10 HD23 0.00 -0.01 0.01 -0.04 0.89 0.86 1scyA12 SER 11 H 0.01 0.61 0.00 -0.55 8.46 8.53 1scyA12 SER 11 HA 0.01 0.04 0.33 -0.75 4.49 4.12 1scyA12 SER 11 HB2 0.01 0.01 -0.05 -0.04 3.95 3.87 1scyA12 SER 11 HB3 0.01 -0.03 0.04 -0.04 3.93 3.91 1scyA12 CYS 12 H 0.02 0.63 -0.11 -0.55 8.50 8.49 1scyA12 CYS 12 HA 0.02 0.01 0.24 -0.75 4.58 4.10 1scyA12 CYS 12 HB2 0.03 0.04 0.09 -0.04 2.97 3.09 1scyA12 CYS 12 HB3 0.04 -0.06 -0.36 -0.04 2.97 2.55 1scyA12 ARG 13 H 0.03 0.43 -0.25 -0.55 8.46 8.12 1scyA12 ARG 13 HA 0.09 0.05 0.45 -0.75 4.34 4.18 1scyA12 ARG 13 HB2 0.02 -0.02 0.21 -0.04 1.90 2.06 1scyA12 ARG 13 HB3 0.02 0.10 0.31 -0.04 1.80 2.18 1scyA12 ARG 13 HG2 0.01 0.01 -0.08 -0.04 1.67 1.57 1scyA12 ARG 13 HG3 0.03 -0.05 -0.01 -0.04 1.67 1.60 1scyA12 ARG 13 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1scyA12 ARG 13 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.16 1scyA12 SER 14 H 0.02 0.58 -0.15 -0.55 8.46 8.36 1scyA12 SER 14 HA 0.02 -0.01 0.47 -0.75 4.49 4.21 1scyA12 SER 14 HB2 0.01 0.15 0.14 -0.04 3.95 4.21 1scyA12 SER 14 HB3 0.01 -0.08 0.09 -0.04 3.93 3.91 1scyA12 LEU 15 H 0.03 0.37 -0.41 -0.55 8.37 7.80 1scyA12 LEU 15 HA 0.01 0.04 0.57 -0.75 4.35 4.21 1scyA12 LEU 15 HB2 0.01 0.07 0.05 -0.04 1.64 1.73 1scyA12 LEU 15 HB3 -0.00 -0.07 0.07 -0.04 1.64 1.60 1scyA12 LEU 15 HG 0.01 0.14 -0.03 -0.04 1.64 1.71 1scyA12 LEU 15 HD13 0.01 -0.04 -0.11 -0.04 0.93 0.74 1scyA12 LEU 15 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1scyA12 GLY 16 H 0.06 0.46 -0.51 -0.55 8.43 7.89 1scyA12 GLY 16 HA2 0.17 0.03 0.36 -0.51 4.01 4.06 1scyA12 GLY 16 HA3 0.00 -0.04 0.40 -0.51 4.01 3.86 1scyA12 LEU 17 H 0.10 0.54 -0.07 -0.55 8.37 8.39 1scyA12 LEU 17 HA -0.08 0.04 0.57 -0.75 4.35 4.13 1scyA12 LEU 17 HB2 0.02 -0.07 -0.15 -0.04 1.64 1.40 1scyA12 LEU 17 HB3 0.01 0.01 -0.32 -0.04 1.64 1.30 1scyA12 LEU 17 HG -0.04 0.22 -0.69 -0.04 1.64 1.09 1scyA12 LEU 17 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.75 1scyA12 LEU 17 HD23 -0.06 -0.01 -0.25 -0.04 0.89 0.53 1scyA12 LEU 18 H 0.12 0.74 0.01 -0.55 8.37 8.69 1scyA12 LEU 18 HA 0.09 0.07 0.62 -0.75 4.35 4.37 1scyA12 LEU 18 HB2 0.16 -0.04 -0.09 -0.04 1.64 1.63 1scyA12 LEU 18 HB3 0.10 0.08 -0.13 -0.04 1.64 1.65 1scyA12 LEU 18 HG 0.04 -0.01 -0.27 -0.04 1.64 1.36 1scyA12 LEU 18 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 1scyA12 LEU 18 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.83 1scyA12 GLY 19 H 0.04 0.21 0.10 -0.55 8.43 8.24 1scyA12 GLY 19 HA2 0.03 0.14 0.70 -0.51 4.01 4.37 1scyA12 GLY 19 HA3 0.02 -0.01 0.14 -0.51 4.01 3.66 1scyA12 LYS 20 H 0.02 0.65 0.18 -0.55 8.42 8.72 1scyA12 LYS 20 HA 0.01 0.10 0.69 -0.75 4.32 4.37 1scyA12 LYS 20 HB2 0.02 0.08 -0.14 -0.04 1.87 1.78 1scyA12 LYS 20 HB3 0.02 -0.05 -0.06 -0.04 1.79 1.66 1scyA12 LYS 20 HG2 0.01 0.01 -0.02 -0.04 1.46 1.42 1scyA12 LYS 20 HG3 0.01 -0.00 -0.06 -0.04 1.46 1.37 1scyA12 LYS 20 HD2 0.01 -0.12 -0.55 -0.04 1.69 1.00 1scyA12 LYS 20 HD3 0.01 0.20 -0.30 -0.04 1.68 1.56 1scyA12 LYS 20 HE2 0.01 -0.04 -0.14 -0.04 2.99 2.78 1scyA12 LYS 20 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 1scyA12 CYS 21 H 0.01 0.16 0.08 -0.55 8.50 8.21 1scyA12 CYS 21 HA 0.02 0.01 0.69 -0.75 4.58 4.55 1scyA12 CYS 21 HB2 0.01 -0.02 0.08 -0.04 2.97 2.99 1scyA12 CYS 21 HB3 0.02 0.13 -0.24 -0.04 2.97 2.83 1scyA12 ILE 22 H 0.03 0.67 0.36 -0.55 8.25 8.76 1scyA12 ILE 22 HA 0.03 0.15 0.75 -0.75 4.18 4.36 1scyA12 ILE 22 HB 0.03 -0.05 0.05 -0.04 1.89 1.88 1scyA12 ILE 22 HG12 0.02 0.07 -0.04 -0.04 1.49 1.49 1scyA12 ILE 22 HG13 0.02 0.01 -0.04 -0.04 1.21 1.15 1scyA12 ILE 22 HG23 0.03 -0.02 0.07 -0.04 0.93 0.97 1scyA12 ILE 22 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 1scyA12 GLY 23 H 0.05 0.19 0.09 -0.55 8.43 8.22 1scyA12 GLY 23 HA2 0.08 0.07 0.16 -0.51 4.01 3.81 1scyA12 GLY 23 HA3 0.13 0.08 0.32 -0.51 4.01 4.03 1scyA12 ASP 24 H 0.08 0.06 -0.14 -0.55 8.40 7.86 1scyA12 ASP 24 HA 0.10 0.10 0.37 -0.75 4.63 4.45 1scyA12 ASP 24 HB2 0.01 0.03 -0.17 -0.04 2.71 2.54 1scyA12 ASP 24 HB3 -0.02 0.03 0.04 -0.04 2.70 2.71 1scyA12 LYS 25 H 0.06 0.29 -0.26 -0.55 8.42 7.95 1scyA12 LYS 25 HA 0.04 0.09 0.76 -0.75 4.32 4.46 1scyA12 LYS 25 HB2 0.02 -0.07 -0.12 -0.04 1.87 1.65 1scyA12 LYS 25 HB3 0.02 0.13 -0.05 -0.04 1.79 1.85 1scyA12 LYS 25 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 1scyA12 LYS 25 HG3 0.01 0.08 -0.42 -0.04 1.46 1.09 1scyA12 LYS 25 HD2 0.01 0.03 -0.05 -0.04 1.69 1.63 1scyA12 LYS 25 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1scyA12 LYS 25 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.93 1scyA12 LYS 25 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 1scyA12 CYS 26 H 0.02 0.13 0.15 -0.55 8.50 8.26 1scyA12 CYS 26 HA 0.02 0.02 0.51 -0.75 4.58 4.38 1scyA12 CYS 26 HB2 0.02 -0.08 0.07 -0.04 2.97 2.94 1scyA12 CYS 26 HB3 0.02 0.02 0.10 -0.04 2.97 3.06 1scyA12 GLU 27 H 0.02 0.57 0.41 -0.55 8.60 9.05 1scyA12 GLU 27 HA 0.01 0.14 0.48 -0.75 4.29 4.17 1scyA12 GLU 27 HB2 0.01 0.03 0.01 -0.04 2.09 2.09 1scyA12 GLU 27 HB3 0.01 0.09 0.05 -0.04 1.99 2.10 1scyA12 GLU 27 HG2 0.01 -0.05 0.07 -0.04 2.34 2.33 1scyA12 GLU 27 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 1scyA12 CYS 28 H 0.01 0.23 0.02 -0.55 8.50 8.21 1scyA12 CYS 28 HA 0.02 0.14 0.66 -0.75 4.58 4.64 1scyA12 CYS 28 HB2 0.01 -0.00 0.08 -0.04 2.97 3.01 1scyA12 CYS 28 HB3 0.01 0.08 -0.14 -0.04 2.97 2.88 1scyA12 VAL 29 H 0.02 0.60 0.18 -0.55 8.24 8.49 1scyA12 VAL 29 HA 0.00 0.12 0.81 -0.75 4.13 4.30 1scyA12 VAL 29 HB 0.01 -0.00 0.17 -0.04 2.12 2.25 1scyA12 VAL 29 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.91 1scyA12 VAL 29 HG23 0.03 0.04 -0.04 -0.04 0.95 0.95 1scyA12 LYS 30 H -0.01 0.09 0.17 -0.55 8.42 8.12 1scyA12 LYS 30 HA -0.12 0.22 0.84 -0.75 4.32 4.50 1scyA12 LYS 30 HB2 -0.04 -0.04 0.16 -0.04 1.87 1.91 1scyA12 LYS 30 HB3 -0.06 0.04 0.05 -0.04 1.79 1.77 1scyA12 LYS 30 HG2 -0.08 0.02 0.04 -0.04 1.46 1.39 1scyA12 LYS 30 HG3 -0.07 -0.02 0.06 -0.04 1.46 1.39 1scyA12 LYS 30 HD2 -0.19 -0.07 0.10 -0.04 1.69 1.49 1scyA12 LYS 30 HD3 -0.36 0.07 0.23 -0.04 1.68 1.57 1scyA12 LYS 30 HE2 -0.09 -0.11 0.06 -0.04 2.99 2.81 1scyA12 LYS 30 HE3 -0.16 -0.02 0.11 -0.04 2.99 2.87 1scyA12 HIS 31 H -0.27 0.24 0.04 -0.55 8.41 7.88 1scyA12 HIS 31 HA 0.00 0.09 0.15 -0.75 4.63 4.12 1scyA12 HIS 31 HB2 0.00 0.01 0.06 -0.04 3.26 3.29 1scyA12 HIS 31 HB3 0.00 0.02 0.03 -0.04 3.20 3.20 1scyA12 HIS 31 HD2 0.00 -0.05 -0.34 -0.04 6.97 6.53 1scyA12 HIS 31 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69