============================================================================= 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 60.950 -5.668 4.472 -99.200 -91.000 PHE 24 1.000 55.081 8.011 2.562 -99.200 -91.000 HIS 31 0.900 64.858 6.081 5.155 -99.200 -91.000 PHE 34 1.000 67.833 1.509 3.323 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3yA13 GLU 1 HA -0.01 -0.04 0.13 -0.75 4.29 3.61 1l3yA13 GLU 1 HB2 -0.00 -0.00 0.14 -0.04 2.09 2.19 1l3yA13 GLU 1 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 1l3yA13 GLU 1 HG2 0.00 -0.05 -0.05 -0.04 2.34 2.20 1l3yA13 GLU 1 HG3 0.00 0.13 -0.23 -0.04 2.34 2.20 1l3yA13 CYS 2 H 0.00 0.18 -0.03 -0.55 8.50 8.11 1l3yA13 CYS 2 HA 0.02 -0.12 0.29 -0.75 4.58 4.01 1l3yA13 CYS 2 HB2 0.01 0.13 0.17 -0.04 2.97 3.23 1l3yA13 CYS 2 HB3 0.02 -0.10 0.07 -0.04 2.97 2.92 1l3yA13 ASP 3 H 0.02 0.06 -0.03 -0.55 8.40 7.91 1l3yA13 ASP 3 HA 0.01 0.20 0.61 -0.75 4.63 4.70 1l3yA13 ASP 3 HB2 0.01 0.08 -0.36 -0.04 2.71 2.40 1l3yA13 ASP 3 HB3 0.01 -0.00 0.08 -0.04 2.70 2.75 1l3yA13 THR 4 H 0.01 0.17 0.09 -0.55 8.28 8.01 1l3yA13 THR 4 HA 0.02 0.08 0.66 -0.75 4.39 4.39 1l3yA13 THR 4 HB 0.01 0.01 0.05 -0.04 4.32 4.35 1l3yA13 THR 4 HG23 0.01 0.02 0.02 -0.04 1.22 1.22 1l3yA13 ILE 5 H 0.02 0.25 0.05 -0.55 8.25 8.02 1l3yA13 ILE 5 HA 0.01 0.13 0.53 -0.75 4.18 4.11 1l3yA13 ILE 5 HB 0.03 0.13 0.03 -0.04 1.89 2.04 1l3yA13 ILE 5 HG12 0.04 0.06 0.08 -0.04 1.49 1.63 1l3yA13 ILE 5 HG13 0.07 -0.24 -0.03 -0.04 1.21 0.96 1l3yA13 ILE 5 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.69 1l3yA13 ILE 5 HD13 0.04 0.02 -0.22 -0.04 0.88 0.67 1l3yA13 ASN 6 H 0.01 0.16 -0.04 -0.55 8.53 8.11 1l3yA13 ASN 6 HA 0.00 0.09 0.65 -0.75 4.76 4.74 1l3yA13 ASN 6 HB2 0.01 -0.04 0.16 -0.04 2.88 2.97 1l3yA13 ASN 6 HB3 0.00 0.09 0.15 -0.04 2.79 2.98 1l3yA13 ASN 6 HD21 0.01 -0.22 -0.18 -0.04 7.03 6.60 1l3yA13 ASN 6 HD22 0.01 0.05 -0.03 -0.04 7.74 7.73 1l3yA13 CYS 7 H -0.01 0.27 0.09 -0.55 8.50 8.30 1l3yA13 CYS 7 HA -0.01 0.01 0.23 -0.75 4.58 4.06 1l3yA13 CYS 7 HB2 -0.05 0.02 0.04 -0.04 2.97 2.93 1l3yA13 CYS 7 HB3 -0.04 -0.01 0.15 -0.04 2.97 3.03 1l3yA13 GLU 8 H -0.02 0.06 0.14 -0.55 8.60 8.24 1l3yA13 GLU 8 HA 0.00 0.08 0.48 -0.75 4.29 4.10 1l3yA13 GLU 8 HB2 -0.01 -0.05 0.08 -0.04 2.09 2.07 1l3yA13 GLU 8 HB3 0.01 0.05 -0.03 -0.04 1.99 1.97 1l3yA13 GLU 8 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.32 1l3yA13 GLU 8 HG3 -0.01 -0.01 0.11 -0.04 2.34 2.39 1l3yA13 ARG 9 H 0.02 0.22 0.13 -0.55 8.46 8.27 1l3yA13 ARG 9 HA 0.08 -0.06 0.97 -0.75 4.34 4.58 1l3yA13 ARG 9 HB2 0.02 0.04 -0.03 -0.04 1.90 1.89 1l3yA13 ARG 9 HB3 0.05 0.02 -0.29 -0.04 1.80 1.54 1l3yA13 ARG 9 HG2 0.02 -0.09 -0.48 -0.04 1.67 1.07 1l3yA13 ARG 9 HG3 0.01 0.12 -0.25 -0.04 1.67 1.51 1l3yA13 ARG 9 HD2 0.00 0.10 -0.06 -0.04 3.22 3.23 1l3yA13 ARG 9 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 1l3yA13 TYR 10 H 0.42 0.05 0.19 -0.55 8.29 8.40 1l3yA13 TYR 10 HA -0.03 0.20 0.60 -0.75 4.56 4.58 1l3yA13 TYR 10 HB2 -0.04 0.05 0.12 -0.04 3.06 3.15 1l3yA13 TYR 10 HB3 -0.06 -0.19 0.14 -0.04 2.98 2.84 1l3yA13 TYR 10 HD2 -0.06 0.11 0.11 -0.04 7.15 7.27 1l3yA13 TYR 10 HE2 -0.06 0.00 -0.01 -0.04 6.85 6.74 1l3yA13 ASN 11 H -0.11 0.00 -0.08 -0.55 8.53 7.80 1l3yA13 ASN 11 HA -0.23 0.24 0.55 -0.75 4.76 4.56 1l3yA13 ASN 11 HB2 -1.39 -0.16 0.01 -0.04 2.88 1.30 1l3yA13 ASN 11 HB3 -0.40 0.07 0.07 -0.04 2.79 2.50 1l3yA13 ASN 11 HD21 -0.19 -0.01 0.06 -0.04 7.03 6.85 1l3yA13 ASN 11 HD22 -0.15 0.01 0.05 -0.04 7.74 7.61 1l3yA13 GLY 12 H -0.34 0.04 0.17 -0.55 8.43 7.75 1l3yA13 GLY 12 HA2 -0.05 0.29 0.85 -0.51 4.01 4.59 1l3yA13 GLY 12 HA3 -0.05 0.05 0.32 -0.51 4.01 3.82 1l3yA13 GLN 13 H 0.19 -0.15 0.13 -0.55 8.47 8.09 1l3yA13 GLN 13 HA 0.05 0.35 0.87 -0.75 4.36 4.88 1l3yA13 GLN 13 HB2 0.27 -0.22 0.10 -0.04 2.15 2.26 1l3yA13 GLN 13 HB3 0.00 0.11 0.11 -0.04 2.02 2.20 1l3yA13 GLN 13 HG2 0.17 -0.09 -0.06 -0.04 2.40 2.38 1l3yA13 GLN 13 HG3 0.08 0.01 0.10 -0.04 2.39 2.54 1l3yA13 GLN 13 HE21 0.01 0.08 -0.03 -0.04 6.97 6.99 1l3yA13 GLN 13 HE22 0.03 -0.06 -0.14 -0.04 7.69 7.48 1l3yA13 VAL 14 H -0.01 0.25 0.05 -0.55 8.24 7.99 1l3yA13 VAL 14 HA 0.03 0.11 0.40 -0.75 4.13 3.91 1l3yA13 VAL 14 HB -0.02 0.35 -0.32 -0.04 2.12 2.09 1l3yA13 VAL 14 HG13 -0.00 0.00 -0.12 -0.04 0.97 0.81 1l3yA13 VAL 14 HG23 -0.06 -0.02 -0.09 -0.04 0.95 0.74 1l3yA13 CYS 15 H -0.07 -0.19 -0.71 -0.55 8.50 6.98 1l3yA13 CYS 15 HA -0.14 0.24 0.35 -0.75 4.58 4.28 1l3yA13 CYS 15 HB2 -0.24 0.27 -0.54 -0.04 2.97 2.42 1l3yA13 CYS 15 HB3 -0.23 0.01 -0.25 -0.04 2.97 2.46 1l3yA13 GLY 16 H -0.23 0.09 0.04 -0.55 8.43 7.78 1l3yA13 GLY 16 HA2 -1.86 -0.04 0.31 -0.51 4.01 1.90 1l3yA13 GLY 16 HA3 -0.67 0.03 0.06 -0.51 4.01 2.91 1l3yA13 GLY 17 H -0.60 -0.32 -0.73 -0.55 8.43 6.23 1l3yA13 GLY 17 HA2 -0.09 -0.06 0.34 -0.51 4.01 3.69 1l3yA13 GLY 17 HA3 -0.27 0.14 0.59 -0.51 4.01 3.95 1l3yA13 PRO 18 HA -0.16 0.17 -0.04 -0.51 4.44 3.90 1l3yA13 PRO 18 HB2 -0.02 0.10 -0.09 -0.04 2.28 2.23 1l3yA13 PRO 18 HB3 -0.06 0.03 0.04 -0.04 2.02 1.99 1l3yA13 PRO 18 HG2 -0.02 0.01 0.10 -0.04 2.03 2.08 1l3yA13 PRO 18 HG3 -0.02 0.08 0.08 -0.04 2.03 2.12 1l3yA13 PRO 18 HD2 -0.03 0.06 0.23 -0.04 3.68 3.90 1l3yA13 PRO 18 HD3 -0.05 0.06 0.18 -0.04 3.65 3.80 1l3yA13 GLY 19 H -0.08 0.06 -0.15 -0.55 8.43 7.71 1l3yA13 GLY 19 HA2 0.05 0.05 0.31 -0.51 4.01 3.91 1l3yA13 GLY 19 HA3 -0.04 0.00 0.26 -0.51 4.01 3.73 1l3yA13 ARG 20 H -0.39 0.12 -0.56 -0.55 8.46 7.08 1l3yA13 ARG 20 HA -0.84 0.13 0.88 -0.75 4.34 3.75 1l3yA13 ARG 20 HB2 -0.90 0.14 0.06 -0.04 1.90 1.16 1l3yA13 ARG 20 HB3 -2.81 0.06 0.16 -0.04 1.80 -0.83 1l3yA13 ARG 20 HG2 -0.64 0.00 0.09 -0.04 1.67 1.09 1l3yA13 ARG 20 HG3 -0.46 0.01 -0.14 -0.04 1.67 1.05 1l3yA13 ARG 20 HD2 -0.13 -0.06 -0.04 -0.04 3.22 2.95 1l3yA13 ARG 20 HD3 -0.33 -0.17 -0.03 -0.04 3.22 2.65 1l3yA13 GLY 21 H -0.45 0.34 0.09 -0.55 8.43 7.85 1l3yA13 GLY 21 HA2 -0.39 0.46 0.30 -0.51 4.01 3.87 1l3yA13 GLY 21 HA3 -0.37 -0.07 0.21 -0.51 4.01 3.27 1l3yA13 LEU 22 H -0.26 0.28 0.02 -0.55 8.37 7.87 1l3yA13 LEU 22 HA -0.25 0.02 0.68 -0.75 4.35 4.04 1l3yA13 LEU 22 HB2 -0.24 0.02 0.00 -0.04 1.64 1.38 1l3yA13 LEU 22 HB3 -0.16 -0.01 -0.18 -0.04 1.64 1.24 1l3yA13 LEU 22 HG -0.80 -0.02 -0.12 -0.04 1.64 0.66 1l3yA13 LEU 22 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.75 1l3yA13 LEU 22 HD23 0.01 0.06 -0.01 -0.04 0.89 0.91 1l3yA13 CYS 23 H -0.26 0.06 0.05 -0.55 8.50 7.80 1l3yA13 CYS 23 HA -0.38 0.44 1.05 -0.75 4.58 4.94 1l3yA13 CYS 23 HB2 -0.13 0.00 -0.11 -0.04 2.97 2.69 1l3yA13 CYS 23 HB3 -0.09 -0.05 0.01 -0.04 2.97 2.80 1l3yA13 PHE 24 H 0.15 0.74 0.21 -0.55 8.34 8.89 1l3yA13 PHE 24 HA 0.00 0.13 0.61 -0.75 4.62 4.60 1l3yA13 PHE 24 HB2 0.00 -0.08 0.15 -0.04 3.15 3.18 1l3yA13 PHE 24 HB3 0.00 0.10 0.01 -0.04 3.06 3.13 1l3yA13 PHE 24 HD2 0.00 -0.02 -0.07 -0.04 7.28 7.16 1l3yA13 PHE 24 HE2 0.01 0.05 -0.11 -0.04 7.38 7.29 1l3yA13 PHE 24 HZ 0.02 -0.00 -0.06 -0.04 7.32 7.24 1l3yA13 CYS 25 H 0.08 0.19 0.10 -0.55 8.50 8.32 1l3yA13 CYS 25 HA 0.05 0.09 0.54 -0.75 4.58 4.51 1l3yA13 CYS 25 HB2 -0.07 0.04 0.12 -0.04 2.97 3.01 1l3yA13 CYS 25 HB3 -0.17 0.01 0.22 -0.04 2.97 2.99 1l3yA13 GLY 26 H 0.10 0.69 0.20 -0.55 8.43 8.87 1l3yA13 GLY 26 HA2 0.05 -0.03 0.36 -0.51 4.01 3.88 1l3yA13 GLY 26 HA3 0.06 0.23 0.90 -0.51 4.01 4.68 1l3yA13 LYS 27 H 0.21 0.11 -0.32 -0.55 8.42 7.87 1l3yA13 LYS 27 HA 0.04 0.15 0.64 -0.75 4.32 4.39 1l3yA13 LYS 27 HB2 0.09 -0.02 -0.25 -0.04 1.87 1.65 1l3yA13 LYS 27 HB3 0.07 0.11 0.10 -0.04 1.79 2.03 1l3yA13 LYS 27 HG2 0.02 -0.10 0.12 -0.04 1.46 1.46 1l3yA13 LYS 27 HG3 0.03 0.20 0.18 -0.04 1.46 1.83 1l3yA13 LYS 27 HD2 0.04 0.01 -0.06 -0.04 1.69 1.64 1l3yA13 LYS 27 HD3 0.03 -0.02 0.01 -0.04 1.68 1.65 1l3yA13 LYS 27 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1l3yA13 LYS 27 HE3 0.03 0.13 -0.01 -0.04 2.99 3.10 1l3yA13 CYS 28 H -0.01 0.11 0.13 -0.55 8.50 8.19 1l3yA13 CYS 28 HA -0.23 0.04 0.20 -0.75 4.58 3.84 1l3yA13 CYS 28 HB2 -0.06 0.03 0.06 -0.04 2.97 2.97 1l3yA13 CYS 28 HB3 -0.12 -0.11 -0.01 -0.04 2.97 2.68 1l3yA13 ARG 29 H -0.21 -0.08 -0.07 -0.55 8.46 7.54 1l3yA13 ARG 29 HA 0.04 0.14 0.59 -0.75 4.34 4.36 1l3yA13 ARG 29 HB2 0.06 0.09 -0.06 -0.04 1.90 1.95 1l3yA13 ARG 29 HB3 -0.34 -0.08 0.19 -0.04 1.80 1.53 1l3yA13 ARG 29 HG2 0.16 -0.02 0.10 -0.04 1.67 1.88 1l3yA13 ARG 29 HG3 0.21 0.04 0.00 -0.04 1.67 1.89 1l3yA13 ARG 29 HD2 0.47 0.00 -0.02 -0.04 3.22 3.63 1l3yA13 ARG 29 HD3 0.44 -0.03 -0.03 -0.04 3.22 3.56 1l3yA13 CYS 30 H -0.04 0.10 0.04 -0.55 8.50 8.06 1l3yA13 CYS 30 HA -0.32 0.34 1.12 -0.75 4.58 4.96 1l3yA13 CYS 30 HB2 0.04 0.03 -0.01 -0.04 2.97 2.99 1l3yA13 CYS 30 HB3 -0.13 0.18 0.09 -0.04 2.97 3.07 1l3yA13 HIS 31 H -0.32 0.56 0.24 -0.55 8.41 8.35 1l3yA13 HIS 31 HA 0.09 0.07 0.53 -0.75 4.63 4.57 1l3yA13 HIS 31 HB2 0.26 0.03 -0.03 -0.04 3.26 3.49 1l3yA13 HIS 31 HB3 0.09 -0.04 0.11 -0.04 3.20 3.31 1l3yA13 HIS 31 HD2 0.27 0.01 0.13 -0.04 6.97 7.34 1l3yA13 HIS 31 HE1 0.01 -0.05 -0.08 -0.04 7.75 7.59 1l3yA13 PRO 32 HA -0.01 -0.04 0.42 -0.51 4.44 4.31 1l3yA13 PRO 32 HB2 -0.04 0.02 0.13 -0.04 2.28 2.35 1l3yA13 PRO 32 HB3 -0.02 0.00 0.09 -0.04 2.02 2.06 1l3yA13 PRO 32 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 1l3yA13 PRO 32 HG3 0.03 0.04 0.10 -0.04 2.03 2.16 1l3yA13 PRO 32 HD2 0.08 0.10 0.19 -0.04 3.68 4.01 1l3yA13 PRO 32 HD3 0.12 0.14 0.22 -0.04 3.65 4.09 1l3yA13 GLY 33 H -0.10 0.07 0.25 -0.55 8.43 8.10 1l3yA13 GLY 33 HA2 -0.16 -0.03 0.30 -0.51 4.01 3.60 1l3yA13 GLY 33 HA3 -0.35 0.19 0.88 -0.51 4.01 4.22 1l3yA13 PHE 34 H -0.03 0.12 0.19 -0.55 8.34 8.06 1l3yA13 PHE 34 HA -0.04 -0.01 0.51 -0.75 4.62 4.33 1l3yA13 PHE 34 HB2 -0.08 0.10 -0.04 -0.04 3.15 3.09 1l3yA13 PHE 34 HB3 -0.10 -0.05 -0.16 -0.04 3.06 2.70 1l3yA13 PHE 34 HD2 -0.10 -0.09 -0.02 -0.04 7.28 7.03 1l3yA13 PHE 34 HE2 -0.01 -0.06 0.05 -0.04 7.38 7.32 1l3yA13 PHE 34 HZ 0.02 -0.05 -0.00 -0.04 7.32 7.25 1l3yA13 GLU 35 H 0.15 -0.19 -0.30 -0.55 8.60 7.71 1l3yA13 GLU 35 HA 0.04 0.30 0.61 -0.75 4.29 4.49 1l3yA13 GLU 35 HB2 0.04 0.24 -0.11 -0.04 2.09 2.21 1l3yA13 GLU 35 HB3 0.03 0.01 0.07 -0.04 1.99 2.06 1l3yA13 GLU 35 HG2 0.02 -0.01 -0.00 -0.04 2.34 2.30 1l3yA13 GLU 35 HG3 0.03 0.16 0.16 -0.04 2.34 2.65 1l3yA13 GLY 36 H 0.04 0.36 0.11 -0.55 8.43 8.39 1l3yA13 GLY 36 HA2 0.03 0.20 0.34 -0.51 4.01 4.07 1l3yA13 GLY 36 HA3 0.03 -0.30 0.40 -0.51 4.01 3.62 1l3yA13 SER 37 H 0.04 0.04 0.17 -0.55 8.46 8.17 1l3yA13 SER 37 HA 0.02 0.19 0.51 -0.75 4.49 4.45 1l3yA13 SER 37 HB2 0.03 0.01 0.10 -0.04 3.95 4.04 1l3yA13 SER 37 HB3 0.05 -0.07 0.02 -0.04 3.93 3.89 1l3yA13 ALA 38 H 0.00 -0.28 -0.23 -0.55 8.40 7.34 1l3yA13 ALA 38 HA -0.03 0.25 0.73 -0.75 4.34 4.54 1l3yA13 ALA 38 HB3 -0.06 0.04 -0.18 -0.04 1.41 1.18 1l3yA13 CYS 39 H -0.17 -0.14 -0.25 -0.55 8.50 7.40 1l3yA13 CYS 39 HA -0.03 0.25 0.31 -0.75 4.58 4.36 1l3yA13 CYS 39 HB2 -0.27 0.11 -0.27 -0.04 2.97 2.49 1l3yA13 CYS 39 HB3 -0.13 0.08 -0.02 -0.04 2.97 2.86 1l3yA13 GLN 40 H -0.07 -0.01 -0.22 -0.55 8.47 7.62 1l3yA13 GLN 40 HA -0.28 0.41 0.88 -0.75 4.36 4.61 1l3yA13 GLN 40 HB2 0.03 0.13 0.07 -0.04 2.15 2.34 1l3yA13 GLN 40 HB3 -0.21 -0.09 0.12 -0.04 2.02 1.80 1l3yA13 GLN 40 HG2 0.04 -0.13 0.05 -0.04 2.40 2.32 1l3yA13 GLN 40 HG3 0.12 0.14 -0.00 -0.04 2.39 2.60 1l3yA13 GLN 40 HE21 0.11 0.22 0.10 -0.04 6.97 7.35 1l3yA13 GLN 40 HE22 0.12 0.10 0.14 -0.04 7.69 8.01 1l3yA13 ALA 41 H 0.04 -0.05 -0.24 -0.55 8.40 7.61 1l3yA13 ALA 41 HA 0.09 0.38 0.63 -0.75 4.34 4.68 1l3yA13 ALA 41 HB3 0.04 0.01 0.11 -0.04 1.41 1.53