============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 10 0.840 60.533 -6.385 4.081 -99.200 -91.000 PHE 24 1.000 55.007 7.664 4.278 -99.200 -91.000 HIS 31 0.900 65.107 5.031 5.889 -99.200 -91.000 PHE 34 1.000 67.795 0.865 3.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3yA9 GLU 1 HA 0.01 -0.03 0.15 -0.75 4.29 3.66 1l3yA9 GLU 1 HB2 0.01 -0.06 0.03 -0.04 2.09 2.03 1l3yA9 GLU 1 HB3 0.01 0.09 -0.07 -0.04 1.99 1.98 1l3yA9 GLU 1 HG2 0.01 0.00 0.04 -0.04 2.34 2.35 1l3yA9 GLU 1 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1l3yA9 CYS 2 H 0.01 0.21 0.07 -0.55 8.50 8.25 1l3yA9 CYS 2 HA 0.03 0.10 0.64 -0.75 4.58 4.59 1l3yA9 CYS 2 HB2 0.02 0.02 -0.02 -0.04 2.97 2.96 1l3yA9 CYS 2 HB3 0.04 -0.11 0.12 -0.04 2.97 2.98 1l3yA9 ASP 3 H 0.02 0.15 0.06 -0.55 8.40 8.08 1l3yA9 ASP 3 HA 0.01 0.07 0.32 -0.75 4.63 4.28 1l3yA9 ASP 3 HB2 0.01 0.24 -0.51 -0.04 2.71 2.41 1l3yA9 ASP 3 HB3 0.01 0.00 -0.03 -0.04 2.70 2.64 1l3yA9 THR 4 H 0.01 0.20 0.05 -0.55 8.28 7.99 1l3yA9 THR 4 HA 0.01 0.07 0.63 -0.75 4.39 4.35 1l3yA9 THR 4 HB 0.01 0.03 0.16 -0.04 4.32 4.47 1l3yA9 THR 4 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 1l3yA9 ILE 5 H 0.01 0.33 0.01 -0.55 8.25 8.05 1l3yA9 ILE 5 HA 0.01 0.12 0.58 -0.75 4.18 4.13 1l3yA9 ILE 5 HB 0.02 0.07 -0.05 -0.04 1.89 1.89 1l3yA9 ILE 5 HG12 0.03 0.01 0.07 -0.04 1.49 1.55 1l3yA9 ILE 5 HG13 0.02 -0.16 -0.66 -0.04 1.21 0.37 1l3yA9 ILE 5 HG23 0.01 0.07 -0.02 -0.04 0.93 0.95 1l3yA9 ILE 5 HD13 0.03 -0.00 -0.06 -0.04 0.88 0.82 1l3yA9 ASN 6 H -0.00 0.10 -0.03 -0.55 8.53 8.05 1l3yA9 ASN 6 HA -0.01 0.15 0.52 -0.75 4.76 4.66 1l3yA9 ASN 6 HB2 -0.01 -0.05 0.14 -0.04 2.88 2.92 1l3yA9 ASN 6 HB3 -0.00 -0.02 0.06 -0.04 2.79 2.79 1l3yA9 ASN 6 HD21 -0.00 -0.08 -0.02 -0.04 7.03 6.89 1l3yA9 ASN 6 HD22 -0.00 0.04 -0.06 -0.04 7.74 7.67 1l3yA9 CYS 7 H -0.03 0.10 0.09 -0.55 8.50 8.11 1l3yA9 CYS 7 HA -0.06 0.09 0.49 -0.75 4.58 4.35 1l3yA9 CYS 7 HB2 -0.04 -0.02 -0.12 -0.04 2.97 2.75 1l3yA9 CYS 7 HB3 -0.08 0.01 -0.11 -0.04 2.97 2.75 1l3yA9 GLU 8 H -0.03 0.15 0.11 -0.55 8.60 8.28 1l3yA9 GLU 8 HA -0.00 0.18 0.75 -0.75 4.29 4.46 1l3yA9 GLU 8 HB2 -0.01 -0.09 0.14 -0.04 2.09 2.09 1l3yA9 GLU 8 HB3 0.00 0.12 0.05 -0.04 1.99 2.12 1l3yA9 GLU 8 HG2 -0.01 0.03 -0.14 -0.04 2.34 2.18 1l3yA9 GLU 8 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 1l3yA9 ARG 9 H 0.01 0.27 0.16 -0.55 8.46 8.35 1l3yA9 ARG 9 HA 0.10 -0.34 0.64 -0.75 4.34 3.98 1l3yA9 ARG 9 HB2 -0.01 0.02 0.11 -0.04 1.90 1.98 1l3yA9 ARG 9 HB3 -0.03 0.12 -0.08 -0.04 1.80 1.77 1l3yA9 ARG 9 HG2 -0.01 0.23 0.09 -0.04 1.67 1.93 1l3yA9 ARG 9 HG3 0.01 -0.17 -0.05 -0.04 1.67 1.41 1l3yA9 ARG 9 HD2 -0.01 0.06 0.05 -0.04 3.22 3.28 1l3yA9 ARG 9 HD3 -0.01 -0.04 0.10 -0.04 3.22 3.23 1l3yA9 TYR 10 H 0.39 -0.12 -0.07 -0.55 8.29 7.94 1l3yA9 TYR 10 HA -0.03 0.28 0.53 -0.75 4.56 4.60 1l3yA9 TYR 10 HB2 -0.03 0.08 0.15 -0.04 3.06 3.21 1l3yA9 TYR 10 HB3 -0.05 -0.06 0.06 -0.04 2.98 2.90 1l3yA9 TYR 10 HD2 -0.05 0.02 0.00 -0.04 7.15 7.08 1l3yA9 TYR 10 HE2 -0.05 0.03 -0.08 -0.04 6.85 6.71 1l3yA9 ASN 11 H -0.19 0.09 0.06 -0.55 8.53 7.95 1l3yA9 ASN 11 HA -0.12 0.24 0.55 -0.75 4.76 4.69 1l3yA9 ASN 11 HB2 -0.15 -0.00 0.19 -0.04 2.88 2.87 1l3yA9 ASN 11 HB3 -0.08 0.10 0.17 -0.04 2.79 2.93 1l3yA9 ASN 11 HD21 -0.00 0.07 0.02 -0.04 7.03 7.08 1l3yA9 ASN 11 HD22 0.04 -0.00 -0.00 -0.04 7.74 7.73 1l3yA9 GLY 12 H -0.26 0.44 -0.61 -0.55 8.43 7.45 1l3yA9 GLY 12 HA2 -0.14 0.08 0.29 -0.51 4.01 3.72 1l3yA9 GLY 12 HA3 -0.21 0.25 0.87 -0.51 4.01 4.41 1l3yA9 GLN 13 H -0.78 -0.09 -0.36 -0.55 8.47 6.70 1l3yA9 GLN 13 HA -0.08 0.33 0.79 -0.75 4.36 4.65 1l3yA9 GLN 13 HB2 0.12 -0.13 0.03 -0.04 2.15 2.13 1l3yA9 GLN 13 HB3 0.14 0.01 0.15 -0.04 2.02 2.28 1l3yA9 GLN 13 HG2 0.07 0.04 -0.07 -0.04 2.40 2.40 1l3yA9 GLN 13 HG3 -0.02 0.10 -0.06 -0.04 2.39 2.36 1l3yA9 GLN 13 HE21 -0.13 0.08 -0.16 -0.04 6.97 6.71 1l3yA9 GLN 13 HE22 -0.08 0.06 -0.18 -0.04 7.69 7.45 1l3yA9 VAL 14 H 0.28 0.16 0.03 -0.55 8.24 8.16 1l3yA9 VAL 14 HA 0.08 0.07 0.59 -0.75 4.13 4.12 1l3yA9 VAL 14 HB -0.02 0.03 -0.03 -0.04 2.12 2.06 1l3yA9 VAL 14 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.78 1l3yA9 VAL 14 HG23 0.01 0.04 -0.23 -0.04 0.95 0.73 1l3yA9 CYS 15 H 0.10 0.49 0.34 -0.55 8.50 8.89 1l3yA9 CYS 15 HA -0.07 0.10 0.32 -0.75 4.58 4.18 1l3yA9 CYS 15 HB2 -0.10 -0.02 -0.56 -0.04 2.97 2.25 1l3yA9 CYS 15 HB3 -0.17 0.19 0.00 -0.04 2.97 2.95 1l3yA9 GLY 16 H -0.21 -0.10 -0.08 -0.55 8.43 7.49 1l3yA9 GLY 16 HA2 -3.36 -0.11 0.24 -0.51 4.01 0.27 1l3yA9 GLY 16 HA3 -0.84 0.08 0.14 -0.51 4.01 2.89 1l3yA9 GLY 17 H -0.18 -0.16 -0.87 -0.55 8.43 6.68 1l3yA9 GLY 17 HA2 0.02 0.03 0.35 -0.51 4.01 3.90 1l3yA9 GLY 17 HA3 -0.04 0.03 0.37 -0.51 4.01 3.86 1l3yA9 PRO 18 HA -0.11 0.30 0.26 -0.51 4.44 4.38 1l3yA9 PRO 18 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 1l3yA9 PRO 18 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 1l3yA9 PRO 18 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 1l3yA9 PRO 18 HG3 -0.05 0.05 0.12 -0.04 2.03 2.11 1l3yA9 PRO 18 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 1l3yA9 PRO 18 HD3 -0.03 0.09 0.24 -0.04 3.65 3.91 1l3yA9 GLY 19 H -0.07 0.00 -0.40 -0.55 8.43 7.42 1l3yA9 GLY 19 HA2 0.04 0.04 0.34 -0.51 4.01 3.92 1l3yA9 GLY 19 HA3 -0.04 -0.02 0.26 -0.51 4.01 3.69 1l3yA9 ARG 20 H -0.35 0.49 -0.32 -0.55 8.46 7.72 1l3yA9 ARG 20 HA -1.09 0.11 0.93 -0.75 4.34 3.54 1l3yA9 ARG 20 HB2 -0.72 0.14 0.13 -0.04 1.90 1.42 1l3yA9 ARG 20 HB3 -1.72 0.07 0.24 -0.04 1.80 0.35 1l3yA9 ARG 20 HG2 -0.68 -0.00 0.04 -0.04 1.67 0.99 1l3yA9 ARG 20 HG3 -0.40 -0.18 -0.14 -0.04 1.67 0.91 1l3yA9 ARG 20 HD2 -0.31 -0.07 0.11 -0.04 3.22 2.92 1l3yA9 ARG 20 HD3 -0.54 -0.14 0.21 -0.04 3.22 2.71 1l3yA9 GLY 21 H -0.41 0.37 0.06 -0.55 8.43 7.90 1l3yA9 GLY 21 HA2 -0.33 0.07 0.44 -0.51 4.01 3.68 1l3yA9 GLY 21 HA3 -0.31 -0.00 0.26 -0.51 4.01 3.46 1l3yA9 LEU 22 H -0.09 0.50 -0.08 -0.55 8.37 8.15 1l3yA9 LEU 22 HA -0.27 0.13 0.90 -0.75 4.35 4.36 1l3yA9 LEU 22 HB2 0.01 0.08 0.06 -0.04 1.64 1.75 1l3yA9 LEU 22 HB3 -1.14 0.05 -0.11 -0.04 1.64 0.39 1l3yA9 LEU 22 HG -0.15 -0.02 0.02 -0.04 1.64 1.46 1l3yA9 LEU 22 HD13 0.06 -0.05 -0.14 -0.04 0.93 0.76 1l3yA9 LEU 22 HD23 0.15 -0.00 -0.02 -0.04 0.89 0.98 1l3yA9 CYS 23 H -0.39 0.14 0.08 -0.55 8.50 7.78 1l3yA9 CYS 23 HA -0.18 0.04 0.59 -0.75 4.58 4.27 1l3yA9 CYS 23 HB2 -0.10 0.12 -0.21 -0.04 2.97 2.74 1l3yA9 CYS 23 HB3 -0.16 -0.09 0.02 -0.04 2.97 2.70 1l3yA9 PHE 24 H 0.00 0.91 0.19 -0.55 8.34 8.89 1l3yA9 PHE 24 HA 0.00 0.13 0.82 -0.75 4.62 4.82 1l3yA9 PHE 24 HB2 0.01 0.08 -0.01 -0.04 3.15 3.18 1l3yA9 PHE 24 HB3 0.01 -0.08 0.07 -0.04 3.06 3.01 1l3yA9 PHE 24 HD2 0.01 -0.02 0.03 -0.04 7.28 7.25 1l3yA9 PHE 24 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 1l3yA9 PHE 24 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 1l3yA9 CYS 25 H 0.27 0.12 0.12 -0.55 8.50 8.46 1l3yA9 CYS 25 HA 0.08 -0.04 0.36 -0.75 4.58 4.22 1l3yA9 CYS 25 HB2 0.05 -0.00 0.15 -0.04 2.97 3.12 1l3yA9 CYS 25 HB3 0.04 -0.01 0.17 -0.04 2.97 3.13 1l3yA9 GLY 26 H 0.05 0.09 0.26 -0.55 8.43 8.29 1l3yA9 GLY 26 HA2 0.03 0.00 0.45 -0.51 4.01 3.98 1l3yA9 GLY 26 HA3 0.04 0.18 0.94 -0.51 4.01 4.67 1l3yA9 LYS 27 H 0.07 0.25 -0.16 -0.55 8.42 8.03 1l3yA9 LYS 27 HA 0.02 0.13 0.62 -0.75 4.32 4.33 1l3yA9 LYS 27 HB2 0.04 -0.01 -0.16 -0.04 1.87 1.70 1l3yA9 LYS 27 HB3 0.02 -0.09 0.08 -0.04 1.79 1.76 1l3yA9 LYS 27 HG2 0.02 0.12 0.15 -0.04 1.46 1.71 1l3yA9 LYS 27 HG3 0.02 -0.02 -0.39 -0.04 1.46 1.03 1l3yA9 LYS 27 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1l3yA9 LYS 27 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 1l3yA9 LYS 27 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 1l3yA9 LYS 27 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.91 1l3yA9 CYS 28 H -0.00 0.19 0.11 -0.55 8.50 8.25 1l3yA9 CYS 28 HA -0.08 0.10 0.90 -0.75 4.58 4.74 1l3yA9 CYS 28 HB2 -0.06 -0.05 0.03 -0.04 2.97 2.85 1l3yA9 CYS 28 HB3 -0.04 0.06 0.06 -0.04 2.97 3.00 1l3yA9 ARG 29 H 0.05 0.48 0.31 -0.55 8.46 8.75 1l3yA9 ARG 29 HA 0.07 0.10 0.61 -0.75 4.34 4.36 1l3yA9 ARG 29 HB2 0.17 -0.01 0.03 -0.04 1.90 2.04 1l3yA9 ARG 29 HB3 0.31 -0.02 0.21 -0.04 1.80 2.25 1l3yA9 ARG 29 HG2 0.13 -0.04 -0.02 -0.04 1.67 1.69 1l3yA9 ARG 29 HG3 0.17 -0.02 -0.08 -0.04 1.67 1.69 1l3yA9 ARG 29 HD2 0.11 0.21 -0.20 -0.04 3.22 3.30 1l3yA9 ARG 29 HD3 0.08 -0.03 -0.01 -0.04 3.22 3.22 1l3yA9 CYS 30 H 0.03 0.29 0.18 -0.55 8.50 8.46 1l3yA9 CYS 30 HA -0.12 0.02 0.96 -0.75 4.58 4.69 1l3yA9 CYS 30 HB2 0.00 0.21 0.10 -0.04 2.97 3.24 1l3yA9 CYS 30 HB3 -0.16 -0.10 -0.01 -0.04 2.97 2.65 1l3yA9 HIS 31 H -0.33 0.50 0.25 -0.55 8.41 8.28 1l3yA9 HIS 31 HA 0.11 0.03 0.40 -0.75 4.63 4.42 1l3yA9 HIS 31 HB2 0.49 0.02 -0.04 -0.04 3.26 3.69 1l3yA9 HIS 31 HB3 0.15 -0.03 0.09 -0.04 3.20 3.36 1l3yA9 HIS 31 HD2 0.31 -0.01 0.08 -0.04 6.97 7.31 1l3yA9 HIS 31 HE1 0.03 -0.05 -0.12 -0.04 7.75 7.57 1l3yA9 PRO 32 HA 0.03 -0.01 0.46 -0.51 4.44 4.41 1l3yA9 PRO 32 HB2 -0.01 0.01 0.15 -0.04 2.28 2.39 1l3yA9 PRO 32 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 1l3yA9 PRO 32 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 1l3yA9 PRO 32 HG3 0.05 0.05 0.11 -0.04 2.03 2.19 1l3yA9 PRO 32 HD2 0.09 0.09 0.19 -0.04 3.68 4.01 1l3yA9 PRO 32 HD3 0.13 0.13 0.23 -0.04 3.65 4.10 1l3yA9 GLY 33 H -0.04 0.09 0.29 -0.55 8.43 8.23 1l3yA9 GLY 33 HA2 -0.12 -0.06 0.28 -0.51 4.01 3.60 1l3yA9 GLY 33 HA3 -0.27 0.19 0.90 -0.51 4.01 4.32 1l3yA9 PHE 34 H 0.02 0.10 0.18 -0.55 8.34 8.09 1l3yA9 PHE 34 HA -0.04 0.49 0.69 -0.75 4.62 5.01 1l3yA9 PHE 34 HB2 -0.08 0.12 -0.01 -0.04 3.15 3.15 1l3yA9 PHE 34 HB3 -0.11 -0.04 -0.34 -0.04 3.06 2.52 1l3yA9 PHE 34 HD2 -0.08 0.01 -0.14 -0.04 7.28 7.03 1l3yA9 PHE 34 HE2 0.08 -0.05 0.03 -0.04 7.38 7.39 1l3yA9 PHE 34 HZ 0.04 -0.07 0.01 -0.04 7.32 7.26 1l3yA9 GLU 35 H 0.15 -0.03 -0.33 -0.55 8.60 7.85 1l3yA9 GLU 35 HA 0.04 0.35 0.53 -0.75 4.29 4.45 1l3yA9 GLU 35 HB2 0.03 -0.09 -0.15 -0.04 2.09 1.84 1l3yA9 GLU 35 HB3 0.02 0.04 0.07 -0.04 1.99 2.09 1l3yA9 GLU 35 HG2 0.03 0.33 0.05 -0.04 2.34 2.71 1l3yA9 GLU 35 HG3 0.01 -0.04 -0.07 -0.04 2.34 2.20 1l3yA9 GLY 36 H 0.03 0.18 0.11 -0.55 8.43 8.21 1l3yA9 GLY 36 HA2 0.03 0.19 0.35 -0.51 4.01 4.07 1l3yA9 GLY 36 HA3 0.01 -0.22 0.48 -0.51 4.01 3.78 1l3yA9 SER 37 H 0.04 0.03 0.17 -0.55 8.46 8.15 1l3yA9 SER 37 HA 0.02 0.23 0.60 -0.75 4.49 4.58 1l3yA9 SER 37 HB2 0.06 -0.15 0.09 -0.04 3.95 3.91 1l3yA9 SER 37 HB3 0.04 0.12 0.06 -0.04 3.93 4.10 1l3yA9 ALA 38 H -0.01 -0.17 -0.29 -0.55 8.40 7.39 1l3yA9 ALA 38 HA -0.02 0.22 0.63 -0.75 4.34 4.42 1l3yA9 ALA 38 HB3 -0.04 -0.01 -0.10 -0.04 1.41 1.22 1l3yA9 CYS 39 H -0.16 -0.17 -0.17 -0.55 8.50 7.45 1l3yA9 CYS 39 HA -0.03 0.18 0.37 -0.75 4.58 4.36 1l3yA9 CYS 39 HB2 -0.18 -0.02 -0.30 -0.04 2.97 2.43 1l3yA9 CYS 39 HB3 -0.17 0.09 -0.02 -0.04 2.97 2.82 1l3yA9 GLN 40 H -0.09 0.01 -0.21 -0.55 8.47 7.63 1l3yA9 GLN 40 HA -0.36 0.43 0.91 -0.75 4.36 4.58 1l3yA9 GLN 40 HB2 -0.15 0.14 0.06 -0.04 2.15 2.15 1l3yA9 GLN 40 HB3 -0.51 -0.12 0.06 -0.04 2.02 1.41 1l3yA9 GLN 40 HG2 -0.01 -0.17 0.04 -0.04 2.40 2.22 1l3yA9 GLN 40 HG3 0.04 0.11 -0.03 -0.04 2.39 2.48 1l3yA9 GLN 40 HE21 0.10 0.21 0.08 -0.04 6.97 7.32 1l3yA9 GLN 40 HE22 0.14 0.08 0.09 -0.04 7.69 7.96 1l3yA9 ALA 41 H 0.04 -0.12 -0.39 -0.55 8.40 7.38 1l3yA9 ALA 41 HA 0.10 0.36 0.58 -0.75 4.34 4.63 1l3yA9 ALA 41 HB3 0.04 -0.01 0.12 -0.04 1.41 1.51