============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 4 1.000 -11.633 -3.034 21.033 -99.200 -91.000 HIS 6 0.900 -14.776 2.829 12.706 -99.200 -91.000 TYR 10 0.840 -5.216 7.653 12.883 -99.200 -91.000 HIS 13 0.900 -5.289 6.494 2.597 -99.200 -91.000 HIS 14 0.900 -1.712 6.877 10.008 -99.200 -91.000 PHE 19 1.000 0.762 -4.393 6.554 -99.200 -91.000 PHE 20 1.000 -1.163 -1.426 -3.298 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iytA9 ASP 1 HA -1.20 -0.11 0.14 -0.75 4.63 2.71 1iytA9 ASP 1 HB2 -0.25 -0.12 0.09 -0.04 2.71 2.39 1iytA9 ASP 1 HB3 -0.36 0.04 0.05 -0.04 2.70 2.39 1iytA9 ALA 2 H 0.11 0.04 0.06 -0.55 8.40 8.06 1iytA9 ALA 2 HA 0.12 -0.07 0.43 -0.75 4.34 4.06 1iytA9 ALA 2 HB3 0.02 0.07 0.07 -0.04 1.41 1.53 1iytA9 GLU 3 H 0.15 0.11 0.12 -0.55 8.60 8.44 1iytA9 GLU 3 HA 0.09 -0.11 0.30 -0.75 4.29 3.82 1iytA9 GLU 3 HB2 0.04 0.29 -0.02 -0.04 2.09 2.36 1iytA9 GLU 3 HB3 0.03 -0.06 0.13 -0.04 1.99 2.06 1iytA9 GLU 3 HG2 0.01 0.03 -0.00 -0.04 2.34 2.34 1iytA9 GLU 3 HG3 0.04 -0.07 0.05 -0.04 2.34 2.32 1iytA9 PHE 4 H 0.46 0.04 -0.98 -0.55 8.34 7.30 1iytA9 PHE 4 HA 0.01 0.17 0.30 -0.75 4.62 4.34 1iytA9 PHE 4 HB2 0.01 0.07 -0.03 -0.04 3.15 3.16 1iytA9 PHE 4 HB3 0.01 0.20 -0.17 -0.04 3.06 3.05 1iytA9 PHE 4 HD2 0.01 -0.08 -0.10 -0.04 7.28 7.07 1iytA9 PHE 4 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.34 1iytA9 PHE 4 HZ 0.01 0.03 -0.01 -0.04 7.32 7.30 1iytA9 ARG 5 H -0.54 -0.09 -0.20 -0.55 8.46 7.08 1iytA9 ARG 5 HA -0.54 0.18 0.47 -0.75 4.34 3.70 1iytA9 ARG 5 HB2 -0.57 -0.13 0.05 -0.04 1.90 1.21 1iytA9 ARG 5 HB3 -0.26 0.03 -0.09 -0.04 1.80 1.43 1iytA9 ARG 5 HG2 -1.42 0.03 -0.04 -0.04 1.67 0.19 1iytA9 ARG 5 HG3 -0.51 -0.01 -0.00 -0.04 1.67 1.11 1iytA9 ARG 5 HD2 -0.18 -0.02 0.00 -0.04 3.22 2.98 1iytA9 ARG 5 HD3 -0.27 0.05 0.06 -0.04 3.22 3.03 1iytA9 HIS 6 H -0.02 -0.09 -0.46 -0.55 8.41 7.29 1iytA9 HIS 6 HA -0.08 0.18 0.72 -0.75 4.63 4.69 1iytA9 HIS 6 HB2 -0.06 0.02 0.05 -0.04 3.26 3.24 1iytA9 HIS 6 HB3 -0.04 0.00 0.19 -0.04 3.20 3.31 1iytA9 HIS 6 HD2 -0.05 0.09 0.02 -0.04 6.97 6.99 1iytA9 HIS 6 HE1 -0.01 0.04 0.04 -0.04 7.75 7.78 1iytA9 ASP 7 H 0.12 0.08 0.14 -0.55 8.40 8.19 1iytA9 ASP 7 HA -0.00 -0.02 0.32 -0.75 4.63 4.18 1iytA9 ASP 7 HB2 -0.02 0.10 -0.02 -0.04 2.71 2.73 1iytA9 ASP 7 HB3 -0.01 0.30 -0.02 -0.04 2.70 2.92 1iytA9 SER 8 H -0.53 0.03 -0.37 -0.55 8.46 7.05 1iytA9 SER 8 HA -0.13 0.19 0.28 -0.75 4.49 4.08 1iytA9 SER 8 HB2 -0.19 0.05 0.01 -0.04 3.95 3.78 1iytA9 SER 8 HB3 -0.25 0.19 0.02 -0.04 3.93 3.85 1iytA9 GLY 9 H -0.17 0.10 0.02 -0.55 8.43 7.83 1iytA9 GLY 9 HA2 -0.08 0.09 0.38 -0.51 4.01 3.89 1iytA9 GLY 9 HA3 -0.03 0.07 0.30 -0.51 4.01 3.84 1iytA9 TYR 10 H 0.05 0.04 -1.03 -0.55 8.29 6.80 1iytA9 TYR 10 HA -0.14 0.15 0.78 -0.75 4.56 4.59 1iytA9 TYR 10 HB2 -0.05 -0.05 -0.00 -0.04 3.06 2.92 1iytA9 TYR 10 HB3 -0.06 0.14 0.12 -0.04 2.98 3.14 1iytA9 TYR 10 HD2 -0.02 0.03 -0.05 -0.04 7.15 7.06 1iytA9 TYR 10 HE2 0.12 0.01 -0.03 -0.04 6.85 6.92 1iytA9 GLU 11 H 0.13 0.68 0.22 -0.55 8.60 9.08 1iytA9 GLU 11 HA 0.07 0.01 0.39 -0.75 4.29 4.00 1iytA9 GLU 11 HB2 -0.01 0.04 0.18 -0.04 2.09 2.26 1iytA9 GLU 11 HB3 0.02 -0.05 0.05 -0.04 1.99 1.97 1iytA9 GLU 11 HG2 0.26 -0.09 0.12 -0.04 2.34 2.59 1iytA9 GLU 11 HG3 0.06 0.14 0.06 -0.04 2.34 2.56 1iytA9 VAL 12 H -0.10 0.59 -0.25 -0.55 8.24 7.92 1iytA9 VAL 12 HA -0.15 0.02 0.32 -0.75 4.13 3.57 1iytA9 VAL 12 HB -0.17 0.09 0.04 -0.04 2.12 2.04 1iytA9 VAL 12 HG13 -0.20 0.03 -0.08 -0.04 0.97 0.68 1iytA9 VAL 12 HG23 -0.41 -0.00 -0.09 -0.04 0.95 0.40 1iytA9 HIS 13 H -0.16 0.27 -0.07 -0.55 8.41 7.91 1iytA9 HIS 13 HA -0.04 0.01 0.36 -0.75 4.63 4.21 1iytA9 HIS 13 HB2 -0.12 0.07 0.12 -0.04 3.26 3.30 1iytA9 HIS 13 HB3 -0.02 0.03 0.02 -0.04 3.20 3.18 1iytA9 HIS 13 HD2 -0.07 -0.01 -0.01 -0.04 6.97 6.84 1iytA9 HIS 13 HE1 -0.06 0.02 0.01 -0.04 7.75 7.67 1iytA9 HIS 14 H -0.03 0.23 -0.21 -0.55 8.41 7.85 1iytA9 HIS 14 HA -0.01 0.01 0.39 -0.75 4.63 4.27 1iytA9 HIS 14 HB2 -0.06 0.12 0.13 -0.04 3.26 3.41 1iytA9 HIS 14 HB3 -0.02 -0.01 0.03 -0.04 3.20 3.15 1iytA9 HIS 14 HD2 -0.09 -0.08 -0.03 -0.04 6.97 6.73 1iytA9 HIS 14 HE1 -0.48 -0.02 -0.02 -0.04 7.75 7.19 1iytA9 GLN 15 H 0.07 0.65 -0.21 -0.55 8.47 8.43 1iytA9 GLN 15 HA 0.23 0.12 1.00 -0.75 4.36 4.96 1iytA9 GLN 15 HB2 0.01 -0.07 0.11 -0.04 2.15 2.17 1iytA9 GLN 15 HB3 0.05 0.03 0.06 -0.04 2.02 2.12 1iytA9 GLN 15 HG2 -0.11 0.23 0.10 -0.04 2.40 2.58 1iytA9 GLN 15 HG3 -0.27 -0.08 -0.08 -0.04 2.39 1.92 1iytA9 GLN 15 HE21 -0.21 -0.02 -0.04 -0.04 6.97 6.67 1iytA9 GLN 15 HE22 -0.22 -0.00 -0.03 -0.04 7.69 7.40 1iytA9 LYS 16 H 0.00 0.86 0.27 -0.55 8.42 9.00 1iytA9 LYS 16 HA 0.12 -0.05 0.40 -0.75 4.32 4.03 1iytA9 LYS 16 HB2 -0.05 -0.04 0.10 -0.04 1.87 1.84 1iytA9 LYS 16 HB3 -0.12 0.17 0.07 -0.04 1.79 1.87 1iytA9 LYS 16 HG2 -0.17 -0.04 -0.06 -0.04 1.46 1.14 1iytA9 LYS 16 HG3 0.06 0.09 -0.06 -0.04 1.46 1.51 1iytA9 LYS 16 HD2 -0.10 0.02 -0.13 -0.04 1.69 1.44 1iytA9 LYS 16 HD3 -0.16 -0.08 -0.10 -0.04 1.68 1.29 1iytA9 LYS 16 HE2 -0.23 -0.00 -0.04 -0.04 2.99 2.68 1iytA9 LYS 16 HE3 -0.33 0.02 -0.04 -0.04 2.99 2.60 1iytA9 LEU 17 H 0.12 0.66 -0.38 -0.55 8.37 8.22 1iytA9 LEU 17 HA 0.10 0.01 0.28 -0.75 4.35 3.99 1iytA9 LEU 17 HB2 0.11 0.19 0.06 -0.04 1.64 1.96 1iytA9 LEU 17 HB3 0.07 0.02 -0.02 -0.04 1.64 1.67 1iytA9 LEU 17 HG 0.06 -0.05 -0.00 -0.04 1.64 1.61 1iytA9 LEU 17 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1iytA9 LEU 17 HD23 0.04 -0.01 0.06 -0.04 0.89 0.95 1iytA9 VAL 18 H 0.18 0.34 -0.50 -0.55 8.24 7.71 1iytA9 VAL 18 HA 0.07 0.13 0.80 -0.75 4.13 4.37 1iytA9 VAL 18 HB 0.22 0.08 0.28 -0.04 2.12 2.66 1iytA9 VAL 18 HG13 -0.06 -0.01 -0.04 -0.04 0.97 0.82 1iytA9 VAL 18 HG23 0.06 0.01 0.01 -0.04 0.95 0.98 1iytA9 PHE 19 H 0.47 0.74 0.23 -0.55 8.34 9.23 1iytA9 PHE 19 HA 0.03 0.03 0.36 -0.75 4.62 4.28 1iytA9 PHE 19 HB2 0.07 0.05 0.04 -0.04 3.15 3.27 1iytA9 PHE 19 HB3 0.05 -0.01 -0.03 -0.04 3.06 3.03 1iytA9 PHE 19 HD2 0.03 0.05 0.08 -0.04 7.28 7.40 1iytA9 PHE 19 HE2 0.02 0.01 0.01 -0.04 7.38 7.38 1iytA9 PHE 19 HZ 0.02 0.01 0.00 -0.04 7.32 7.31 1iytA9 PHE 20 H 0.35 0.54 -0.05 -0.55 8.34 8.62 1iytA9 PHE 20 HA 0.07 0.02 0.43 -0.75 4.62 4.40 1iytA9 PHE 20 HB2 0.06 0.05 0.20 -0.04 3.15 3.41 1iytA9 PHE 20 HB3 0.05 0.04 0.05 -0.04 3.06 3.16 1iytA9 PHE 20 HD2 0.03 -0.00 -0.06 -0.04 7.28 7.20 1iytA9 PHE 20 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 1iytA9 PHE 20 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 1iytA9 ALA 21 H 0.21 0.24 -0.35 -0.55 8.40 7.96 1iytA9 ALA 21 HA 0.11 -0.01 0.38 -0.75 4.34 4.06 1iytA9 ALA 21 HB3 0.07 0.05 0.12 -0.04 1.41 1.62 1iytA9 GLU 22 H 0.04 0.67 -0.20 -0.55 8.60 8.56 1iytA9 GLU 22 HA -0.03 -0.01 0.53 -0.75 4.29 4.03 1iytA9 GLU 22 HB2 -0.07 0.10 0.16 -0.04 2.09 2.24 1iytA9 GLU 22 HB3 -0.09 -0.02 -0.04 -0.04 1.99 1.80 1iytA9 GLU 22 HG2 -0.06 -0.00 0.01 -0.04 2.34 2.25 1iytA9 GLU 22 HG3 -0.16 -0.03 -0.05 -0.04 2.34 2.06 1iytA9 ASP 23 H -0.02 0.66 -0.07 -0.55 8.40 8.42 1iytA9 ASP 23 HA -0.06 0.01 0.34 -0.75 4.63 4.15 1iytA9 ASP 23 HB2 -0.22 0.07 0.23 -0.04 2.71 2.75 1iytA9 ASP 23 HB3 -0.20 -0.05 -0.03 -0.04 2.70 2.39 1iytA9 VAL 24 H -0.13 0.74 -0.09 -0.55 8.24 8.21 1iytA9 VAL 24 HA -0.09 -0.01 0.37 -0.75 4.13 3.64 1iytA9 VAL 24 HB 0.00 0.09 0.12 -0.04 2.12 2.29 1iytA9 VAL 24 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1iytA9 VAL 24 HG23 -0.15 -0.00 -0.00 -0.04 0.95 0.76 1iytA9 GLY 25 H -0.02 0.64 -0.16 -0.55 8.43 8.35 1iytA9 GLY 25 HA2 -0.01 -0.04 0.28 -0.51 4.01 3.73 1iytA9 GLY 25 HA3 -0.01 0.10 0.39 -0.51 4.01 3.97 1iytA9 SER 26 H -0.03 0.79 -0.02 -0.55 8.46 8.65 1iytA9 SER 26 HA -0.02 0.03 0.51 -0.75 4.49 4.26 1iytA9 SER 26 HB2 -0.04 0.11 0.09 -0.04 3.95 4.08 1iytA9 SER 26 HB3 -0.03 -0.06 0.20 -0.04 3.93 3.99 1iytA9 ASN 27 H -0.03 0.44 -0.89 -0.55 8.53 7.51 1iytA9 ASN 27 HA -0.02 0.04 0.48 -0.75 4.76 4.50 1iytA9 ASN 27 HB2 -0.05 0.19 0.16 -0.04 2.88 3.14 1iytA9 ASN 27 HB3 -0.03 -0.19 0.24 -0.04 2.79 2.77 1iytA9 ASN 27 HD21 -0.05 0.57 -0.07 -0.04 7.03 7.44 1iytA9 ASN 27 HD22 -0.04 -0.09 -0.08 -0.04 7.74 7.49 1iytA9 LYS 28 H -0.02 0.39 0.09 -0.55 8.42 8.33 1iytA9 LYS 28 HA -0.01 0.08 0.42 -0.75 4.32 4.05 1iytA9 LYS 28 HB2 -0.01 0.27 0.27 -0.04 1.87 2.36 1iytA9 LYS 28 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 1iytA9 LYS 28 HG2 -0.00 -0.07 0.02 -0.04 1.46 1.37 1iytA9 LYS 28 HG3 -0.00 0.04 0.05 -0.04 1.46 1.50 1iytA9 LYS 28 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1iytA9 LYS 28 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 1iytA9 LYS 28 HE2 -0.00 -0.01 0.06 -0.04 2.99 2.99 1iytA9 LYS 28 HE3 -0.01 0.09 0.10 -0.04 2.99 3.13 1iytA9 GLY 29 H -0.01 0.15 -0.16 -0.55 8.43 7.86 1iytA9 GLY 29 HA2 -0.01 0.06 0.35 -0.51 4.01 3.91 1iytA9 GLY 29 HA3 -0.01 0.05 0.24 -0.51 4.01 3.78 1iytA9 ALA 30 H -0.02 0.38 -0.61 -0.55 8.40 7.60 1iytA9 ALA 30 HA -0.01 0.13 0.79 -0.75 4.34 4.49 1iytA9 ALA 30 HB3 -0.02 0.02 0.12 -0.04 1.41 1.48 1iytA9 ILE 31 H -0.02 0.72 0.24 -0.55 8.25 8.64 1iytA9 ILE 31 HA -0.01 0.03 0.45 -0.75 4.18 3.90 1iytA9 ILE 31 HB -0.02 0.17 0.10 -0.04 1.89 2.09 1iytA9 ILE 31 HG12 -0.07 -0.02 0.02 -0.04 1.49 1.38 1iytA9 ILE 31 HG13 -0.04 -0.04 0.03 -0.04 1.21 1.12 1iytA9 ILE 31 HG23 0.01 -0.03 0.05 -0.04 0.93 0.91 1iytA9 ILE 31 HD13 -0.06 0.03 -0.01 -0.04 0.88 0.79 1iytA9 ILE 32 H -0.01 0.42 -0.58 -0.55 8.25 7.54 1iytA9 ILE 32 HA -0.00 -0.02 0.36 -0.75 4.18 3.76 1iytA9 ILE 32 HB -0.00 0.18 -0.13 -0.04 1.89 1.90 1iytA9 ILE 32 HG12 -0.00 0.04 -0.05 -0.04 1.49 1.44 1iytA9 ILE 32 HG13 -0.00 -0.00 -0.00 -0.04 1.21 1.17 1iytA9 ILE 32 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1iytA9 ILE 32 HD13 -0.00 -0.03 -0.01 -0.04 0.88 0.80 1iytA9 GLY 33 H -0.00 0.35 -0.34 -0.55 8.43 7.89 1iytA9 GLY 33 HA2 0.00 0.03 0.39 -0.51 4.01 3.93 1iytA9 GLY 33 HA3 0.00 0.06 0.30 -0.51 4.01 3.87 1iytA9 LEU 34 H 0.01 0.59 -0.01 -0.55 8.37 8.41 1iytA9 LEU 34 HA 0.02 0.02 0.51 -0.75 4.35 4.15 1iytA9 LEU 34 HB2 0.03 -0.02 0.10 -0.04 1.64 1.70 1iytA9 LEU 34 HB3 0.02 0.04 0.18 -0.04 1.64 1.84 1iytA9 LEU 34 HG 0.02 0.06 -0.07 -0.04 1.64 1.62 1iytA9 LEU 34 HD13 0.03 -0.01 -0.24 -0.04 0.93 0.67 1iytA9 LEU 34 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.88 1iytA9 MET 35 H 0.01 0.32 -0.20 -0.55 8.47 8.06 1iytA9 MET 35 HA 0.01 0.02 0.37 -0.75 4.52 4.17 1iytA9 MET 35 HB2 0.01 -0.03 0.02 -0.04 2.15 2.10 1iytA9 MET 35 HB3 0.00 0.11 0.13 -0.04 2.03 2.23 1iytA9 MET 35 HG2 0.00 -0.01 -0.03 -0.04 2.63 2.55 1iytA9 MET 35 HG3 0.01 0.01 -0.00 -0.04 2.56 2.53 1iytA9 MET 35 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1iytA9 VAL 36 H 0.01 0.68 -0.11 -0.55 8.24 8.26 1iytA9 VAL 36 HA 0.00 0.06 0.53 -0.75 4.13 3.97 1iytA9 VAL 36 HB 0.00 0.07 0.09 -0.04 2.12 2.25 1iytA9 VAL 36 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 1iytA9 VAL 36 HG23 0.00 0.02 -0.04 -0.04 0.95 0.90 1iytA9 GLY 37 H 0.01 0.51 -0.06 -0.55 8.43 8.34 1iytA9 GLY 37 HA2 0.01 -0.00 0.30 -0.51 4.01 3.81 1iytA9 GLY 37 HA3 0.01 0.02 0.37 -0.51 4.01 3.90 1iytA9 GLY 38 H 0.01 0.72 -0.16 -0.55 8.43 8.45 1iytA9 GLY 38 HA2 0.01 -0.05 0.38 -0.51 4.01 3.84 1iytA9 GLY 38 HA3 0.01 0.05 0.29 -0.51 4.01 3.85 1iytA9 VAL 39 H 0.01 0.36 -0.56 -0.55 8.24 7.50 1iytA9 VAL 39 HA 0.00 0.06 0.36 -0.75 4.13 3.80 1iytA9 VAL 39 HB 0.00 0.17 0.17 -0.04 2.12 2.43 1iytA9 VAL 39 HG13 0.00 -0.04 0.05 -0.04 0.97 0.94 1iytA9 VAL 39 HG23 0.00 -0.01 0.07 -0.04 0.95 0.97 1iytA9 VAL 40 H 0.01 0.39 -0.42 -0.55 8.24 7.66 1iytA9 VAL 40 HA 0.00 -0.03 0.47 -0.75 4.13 3.82 1iytA9 VAL 40 HB 0.01 0.11 0.14 -0.04 2.12 2.34 1iytA9 VAL 40 HG13 0.00 -0.05 -0.06 -0.04 0.97 0.82 1iytA9 VAL 40 HG23 0.00 -0.03 0.08 -0.04 0.95 0.97 1iytA9 ILE 41 H 0.00 0.37 -0.14 -0.55 8.25 7.93 1iytA9 ILE 41 HA 0.00 0.13 0.76 -0.75 4.18 4.33 1iytA9 ILE 41 HB 0.00 0.05 0.03 -0.04 1.89 1.93 1iytA9 ILE 41 HG12 0.00 0.04 -0.16 -0.04 1.49 1.33 1iytA9 ILE 41 HG13 0.00 0.02 -0.06 -0.04 1.21 1.14 1iytA9 ILE 41 HG23 0.00 -0.03 0.08 -0.04 0.93 0.94 1iytA9 ILE 41 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.81 1iytA9 ALA 42 H 0.00 0.04 0.04 -0.55 8.40 7.94 1iytA9 ALA 42 HA 0.00 -0.01 0.19 -0.75 4.34 3.77 1iytA9 ALA 42 HB3 0.00 0.05 -0.04 -0.04 1.41 1.38