============================================================================= 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 -5.361 8.183 -10.115 -99.200 -91.000 HIS 31 0.900 7.792 -14.149 -10.527 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1scyA1 ALA 1 HA 0.05 -0.04 0.12 -0.75 4.34 3.72 1scyA1 ALA 1 HB3 0.05 -0.01 0.01 -0.04 1.41 1.42 1scyA1 PHE 2 H 0.18 0.10 -0.01 -0.55 8.34 8.06 1scyA1 PHE 2 HA 0.00 0.10 0.63 -0.75 4.62 4.59 1scyA1 PHE 2 HB2 0.00 0.02 0.09 -0.04 3.15 3.22 1scyA1 PHE 2 HB3 0.00 -0.01 0.16 -0.04 3.06 3.17 1scyA1 PHE 2 HD2 0.00 0.05 0.01 -0.04 7.28 7.29 1scyA1 PHE 2 HE2 0.00 0.01 -0.00 -0.04 7.38 7.35 1scyA1 PHE 2 HZ 0.00 -0.05 0.00 -0.04 7.32 7.23 1scyA1 CYS 3 H -0.09 0.45 0.01 -0.55 8.50 8.33 1scyA1 CYS 3 HA -0.19 0.06 0.54 -0.75 4.58 4.24 1scyA1 CYS 3 HB2 -0.08 0.27 -0.18 -0.04 2.97 2.94 1scyA1 CYS 3 HB3 -0.11 -0.03 -0.06 -0.04 2.97 2.73 1scyA1 ASN 4 H -0.38 0.27 0.02 -0.55 8.53 7.89 1scyA1 ASN 4 HA -1.50 0.08 0.19 -0.75 4.76 2.77 1scyA1 ASN 4 HB2 -0.45 0.18 0.08 -0.04 2.88 2.65 1scyA1 ASN 4 HB3 -0.21 0.02 0.19 -0.04 2.79 2.75 1scyA1 ASN 4 HD21 0.08 0.11 0.04 -0.04 7.03 7.21 1scyA1 ASN 4 HD22 0.11 0.03 0.01 -0.04 7.74 7.86 1scyA1 LEU 5 H -0.34 0.46 0.33 -0.55 8.37 8.27 1scyA1 LEU 5 HA -0.09 0.03 0.25 -0.75 4.35 3.79 1scyA1 LEU 5 HB2 -0.05 0.11 0.16 -0.04 1.64 1.82 1scyA1 LEU 5 HB3 0.01 -0.00 0.11 -0.04 1.64 1.71 1scyA1 LEU 5 HG -0.00 0.00 -0.12 -0.04 1.64 1.48 1scyA1 LEU 5 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 1scyA1 LEU 5 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 1scyA1 ARG 6 H -0.01 0.09 -0.28 -0.55 8.46 7.71 1scyA1 ARG 6 HA 0.01 0.13 0.40 -0.75 4.34 4.13 1scyA1 ARG 6 HB2 0.07 0.02 0.07 -0.04 1.90 2.02 1scyA1 ARG 6 HB3 0.06 -0.01 0.03 -0.04 1.80 1.85 1scyA1 ARG 6 HG2 0.02 0.01 -0.12 -0.04 1.67 1.54 1scyA1 ARG 6 HG3 0.03 0.03 0.03 -0.04 1.67 1.72 1scyA1 ARG 6 HD2 0.05 0.00 -0.00 -0.04 3.22 3.22 1scyA1 ARG 6 HD3 0.05 -0.00 -0.03 -0.04 3.22 3.19 1scyA1 MET 7 H -0.03 0.10 -0.19 -0.55 8.47 7.80 1scyA1 MET 7 HA -0.01 0.08 0.47 -0.75 4.52 4.31 1scyA1 MET 7 HB2 -0.01 -0.00 0.10 -0.04 2.15 2.20 1scyA1 MET 7 HB3 -0.05 0.08 0.14 -0.04 2.03 2.15 1scyA1 MET 7 HG2 -0.01 -0.01 0.03 -0.04 2.63 2.59 1scyA1 MET 7 HG3 -0.01 0.02 0.01 -0.04 2.56 2.54 1scyA1 MET 7 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.02 1scyA1 CYS 8 H -0.07 0.58 -0.15 -0.55 8.50 8.31 1scyA1 CYS 8 HA -0.04 0.01 0.28 -0.75 4.58 4.08 1scyA1 CYS 8 HB2 -0.07 -0.00 -0.08 -0.04 2.97 2.77 1scyA1 CYS 8 HB3 -0.06 0.06 -0.02 -0.04 2.97 2.92 1scyA1 GLN 9 H -0.02 0.70 -0.11 -0.55 8.47 8.49 1scyA1 GLN 9 HA -0.01 -0.12 0.49 -0.75 4.36 3.97 1scyA1 GLN 9 HB2 -0.00 0.13 0.22 -0.04 2.15 2.46 1scyA1 GLN 9 HB3 0.00 -0.01 -0.02 -0.04 2.02 1.96 1scyA1 GLN 9 HG2 -0.01 0.09 0.12 -0.04 2.40 2.56 1scyA1 GLN 9 HG3 0.00 -0.06 0.04 -0.04 2.39 2.33 1scyA1 GLN 9 HE21 -0.00 0.55 0.09 -0.04 6.97 7.56 1scyA1 GLN 9 HE22 0.00 -0.06 0.05 -0.04 7.69 7.65 1scyA1 LEU 10 H -0.01 0.53 -0.23 -0.55 8.37 8.12 1scyA1 LEU 10 HA 0.00 0.03 0.40 -0.75 4.35 4.02 1scyA1 LEU 10 HB2 0.00 0.01 0.13 -0.04 1.64 1.74 1scyA1 LEU 10 HB3 -0.00 0.05 0.22 -0.04 1.64 1.87 1scyA1 LEU 10 HG 0.00 0.00 -0.18 -0.04 1.64 1.42 1scyA1 LEU 10 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1scyA1 LEU 10 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 1scyA1 SER 11 H -0.01 0.70 -0.03 -0.55 8.46 8.57 1scyA1 SER 11 HA -0.00 0.01 0.27 -0.75 4.49 4.02 1scyA1 SER 11 HB2 -0.01 0.04 0.10 -0.04 3.95 4.03 1scyA1 SER 11 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.88 1scyA1 CYS 12 H -0.01 0.62 -0.13 -0.55 8.50 8.44 1scyA1 CYS 12 HA -0.01 -0.00 0.34 -0.75 4.58 4.16 1scyA1 CYS 12 HB2 -0.01 0.10 0.03 -0.04 2.97 3.06 1scyA1 CYS 12 HB3 -0.01 -0.10 -0.34 -0.04 2.97 2.48 1scyA1 ARG 13 H -0.00 0.55 -0.27 -0.55 8.46 8.19 1scyA1 ARG 13 HA 0.00 0.20 0.09 -0.75 4.34 3.88 1scyA1 ARG 13 HB2 0.00 0.01 0.11 -0.04 1.90 1.99 1scyA1 ARG 13 HB3 0.00 0.03 0.20 -0.04 1.80 1.99 1scyA1 ARG 13 HG2 0.00 -0.05 -0.10 -0.04 1.67 1.48 1scyA1 ARG 13 HG3 0.01 -0.04 -0.02 -0.04 1.67 1.57 1scyA1 ARG 13 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.10 1scyA1 ARG 13 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.12 1scyA1 SER 14 H -0.00 0.54 -0.26 -0.55 8.46 8.19 1scyA1 SER 14 HA 0.00 0.00 0.49 -0.75 4.49 4.23 1scyA1 SER 14 HB2 -0.00 0.19 0.11 -0.04 3.95 4.20 1scyA1 SER 14 HB3 0.00 -0.09 0.08 -0.04 3.93 3.88 1scyA1 LEU 15 H 0.00 0.42 -0.44 -0.55 8.37 7.81 1scyA1 LEU 15 HA 0.00 0.08 0.68 -0.75 4.35 4.36 1scyA1 LEU 15 HB2 -0.00 0.07 0.14 -0.04 1.64 1.81 1scyA1 LEU 15 HB3 -0.00 -0.07 0.18 -0.04 1.64 1.71 1scyA1 LEU 15 HG -0.00 0.14 0.03 -0.04 1.64 1.77 1scyA1 LEU 15 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 1scyA1 LEU 15 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 1scyA1 GLY 16 H 0.01 0.51 -0.62 -0.55 8.43 7.78 1scyA1 GLY 16 HA2 0.01 0.03 0.37 -0.51 4.01 3.92 1scyA1 GLY 16 HA3 0.01 -0.01 0.53 -0.51 4.01 4.03 1scyA1 LEU 17 H 0.01 0.33 -0.41 -0.55 8.37 7.75 1scyA1 LEU 17 HA 0.02 0.11 -0.06 -0.75 4.35 3.66 1scyA1 LEU 17 HB2 -0.00 -0.09 -0.10 -0.04 1.64 1.40 1scyA1 LEU 17 HB3 -0.00 0.11 -0.12 -0.04 1.64 1.59 1scyA1 LEU 17 HG 0.00 0.16 -0.15 -0.04 1.64 1.61 1scyA1 LEU 17 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1scyA1 LEU 17 HD23 -0.00 -0.03 -0.12 -0.04 0.89 0.70 1scyA1 LEU 18 H 0.01 0.81 0.14 -0.55 8.37 8.78 1scyA1 LEU 18 HA 0.01 0.10 0.78 -0.75 4.35 4.48 1scyA1 LEU 18 HB2 0.03 0.10 -0.06 -0.04 1.64 1.66 1scyA1 LEU 18 HB3 0.01 -0.07 -0.05 -0.04 1.64 1.49 1scyA1 LEU 18 HG 0.01 0.03 -0.18 -0.04 1.64 1.46 1scyA1 LEU 18 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 1scyA1 LEU 18 HD23 0.02 -0.05 -0.10 -0.04 0.89 0.72 1scyA1 GLY 19 H -0.00 0.23 0.04 -0.55 8.43 8.14 1scyA1 GLY 19 HA2 -0.01 0.20 0.71 -0.51 4.01 4.40 1scyA1 GLY 19 HA3 -0.02 -0.03 -0.04 -0.51 4.01 3.42 1scyA1 LYS 20 H -0.02 0.64 0.26 -0.55 8.42 8.74 1scyA1 LYS 20 HA -0.02 0.09 0.55 -0.75 4.32 4.19 1scyA1 LYS 20 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.86 1scyA1 LYS 20 HB3 -0.01 0.10 -0.11 -0.04 1.79 1.73 1scyA1 LYS 20 HG2 -0.01 0.03 -0.07 -0.04 1.46 1.37 1scyA1 LYS 20 HG3 -0.01 -0.07 -0.03 -0.04 1.46 1.30 1scyA1 LYS 20 HD2 -0.01 0.01 -0.36 -0.04 1.69 1.28 1scyA1 LYS 20 HD3 -0.01 0.02 -0.10 -0.04 1.68 1.55 1scyA1 LYS 20 HE2 -0.01 -0.05 -0.11 -0.04 2.99 2.77 1scyA1 LYS 20 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.86 1scyA1 CYS 21 H -0.03 0.18 0.05 -0.55 8.50 8.16 1scyA1 CYS 21 HA -0.05 0.04 0.57 -0.75 4.58 4.38 1scyA1 CYS 21 HB2 -0.08 -0.09 -0.18 -0.04 2.97 2.58 1scyA1 CYS 21 HB3 -0.09 0.10 0.01 -0.04 2.97 2.95 1scyA1 ILE 22 H -0.03 0.53 0.34 -0.55 8.25 8.54 1scyA1 ILE 22 HA -0.02 0.09 0.56 -0.75 4.18 4.06 1scyA1 ILE 22 HB -0.02 0.08 0.09 -0.04 1.89 2.00 1scyA1 ILE 22 HG12 -0.02 -0.01 -0.10 -0.04 1.49 1.32 1scyA1 ILE 22 HG13 -0.02 0.05 0.01 -0.04 1.21 1.21 1scyA1 ILE 22 HG23 -0.01 -0.02 0.06 -0.04 0.93 0.91 1scyA1 ILE 22 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.78 1scyA1 GLY 23 H -0.01 0.11 0.16 -0.55 8.43 8.14 1scyA1 GLY 23 HA2 -0.01 0.14 0.25 -0.51 4.01 3.89 1scyA1 GLY 23 HA3 -0.01 -0.00 0.33 -0.51 4.01 3.83 1scyA1 ASP 24 H -0.01 -0.02 -0.16 -0.55 8.40 7.65 1scyA1 ASP 24 HA -0.01 0.13 0.54 -0.75 4.63 4.54 1scyA1 ASP 24 HB2 -0.01 0.01 -0.18 -0.04 2.71 2.49 1scyA1 ASP 24 HB3 -0.01 0.00 0.04 -0.04 2.70 2.69 1scyA1 LYS 25 H -0.02 0.25 -0.16 -0.55 8.42 7.93 1scyA1 LYS 25 HA -0.03 0.12 0.74 -0.75 4.32 4.39 1scyA1 LYS 25 HB2 -0.02 0.03 0.04 -0.04 1.87 1.87 1scyA1 LYS 25 HB3 -0.02 0.10 -0.26 -0.04 1.79 1.56 1scyA1 LYS 25 HG2 -0.02 -0.14 -0.13 -0.04 1.46 1.13 1scyA1 LYS 25 HG3 -0.02 0.04 -0.20 -0.04 1.46 1.24 1scyA1 LYS 25 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.54 1scyA1 LYS 25 HD3 -0.01 0.06 -0.06 -0.04 1.68 1.63 1scyA1 LYS 25 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1scyA1 LYS 25 HE3 -0.01 0.04 -0.09 -0.04 2.99 2.89 1scyA1 CYS 26 H -0.03 0.13 0.13 -0.55 8.50 8.18 1scyA1 CYS 26 HA -0.04 -0.01 0.59 -0.75 4.58 4.36 1scyA1 CYS 26 HB2 -0.05 -0.05 0.05 -0.04 2.97 2.88 1scyA1 CYS 26 HB3 -0.03 0.01 0.10 -0.04 2.97 3.00 1scyA1 GLU 27 H -0.03 0.54 0.41 -0.55 8.60 8.97 1scyA1 GLU 27 HA -0.02 0.16 0.58 -0.75 4.29 4.25 1scyA1 GLU 27 HB2 -0.02 0.02 -0.03 -0.04 2.09 2.02 1scyA1 GLU 27 HB3 -0.02 0.08 0.08 -0.04 1.99 2.09 1scyA1 GLU 27 HG2 -0.02 -0.05 0.09 -0.04 2.34 2.33 1scyA1 GLU 27 HG3 -0.02 0.01 0.01 -0.04 2.34 2.30 1scyA1 CYS 28 H -0.02 0.20 0.02 -0.55 8.50 8.16 1scyA1 CYS 28 HA -0.01 0.15 0.55 -0.75 4.58 4.52 1scyA1 CYS 28 HB2 -0.01 -0.01 0.10 -0.04 2.97 3.01 1scyA1 CYS 28 HB3 -0.01 0.06 -0.10 -0.04 2.97 2.88 1scyA1 VAL 29 H -0.01 0.61 0.19 -0.55 8.24 8.48 1scyA1 VAL 29 HA -0.03 0.06 0.72 -0.75 4.13 4.13 1scyA1 VAL 29 HB -0.01 0.19 -0.15 -0.04 2.12 2.11 1scyA1 VAL 29 HG13 -0.03 -0.06 0.06 -0.04 0.97 0.90 1scyA1 VAL 29 HG23 -0.01 0.04 0.01 -0.04 0.95 0.95 1scyA1 LYS 30 H -0.07 0.06 0.11 -0.55 8.42 7.96 1scyA1 LYS 30 HA -0.01 0.16 0.61 -0.75 4.32 4.31 1scyA1 LYS 30 HB2 -0.11 0.02 0.07 -0.04 1.87 1.81 1scyA1 LYS 30 HB3 -0.33 -0.11 0.16 -0.04 1.79 1.47 1scyA1 LYS 30 HG2 0.05 0.04 -0.21 -0.04 1.46 1.30 1scyA1 LYS 30 HG3 -0.02 0.06 -0.03 -0.04 1.46 1.42 1scyA1 LYS 30 HD2 -0.11 -0.00 -0.00 -0.04 1.69 1.54 1scyA1 LYS 30 HD3 -0.50 -0.05 -0.01 -0.04 1.68 1.07 1scyA1 LYS 30 HE2 0.17 0.03 -0.07 -0.04 2.99 3.08 1scyA1 LYS 30 HE3 0.05 0.03 -0.02 -0.04 2.99 3.00 1scyA1 HIS 31 H -0.15 0.01 0.02 -0.55 8.41 7.75 1scyA1 HIS 31 HA -0.00 0.24 0.44 -0.75 4.63 4.55 1scyA1 HIS 31 HB2 -0.00 -0.03 0.08 -0.04 3.26 3.27 1scyA1 HIS 31 HB3 -0.00 0.05 0.05 -0.04 3.20 3.26 1scyA1 HIS 31 HD2 -0.00 0.09 -0.22 -0.04 6.97 6.79 1scyA1 HIS 31 HE1 -0.00 0.01 -0.00 -0.04 7.75 7.71