============================================================================= 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 61.040 -6.736 3.217 -99.200 -91.000 PHE 24 1.000 56.059 9.092 1.983 -99.200 -91.000 HIS 31 0.900 64.956 4.775 5.726 -99.200 -91.000 PHE 34 1.000 68.063 -0.414 3.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3yA14 GLU 1 HA 0.02 0.00 0.14 -0.75 4.29 3.70 1l3yA14 GLU 1 HB2 0.01 -0.10 0.05 -0.04 2.09 2.01 1l3yA14 GLU 1 HB3 0.01 0.08 -0.11 -0.04 1.99 1.93 1l3yA14 GLU 1 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 1l3yA14 GLU 1 HG3 0.00 -0.00 0.00 -0.04 2.34 2.30 1l3yA14 CYS 2 H 0.01 0.19 0.00 -0.55 8.50 8.16 1l3yA14 CYS 2 HA 0.03 0.00 0.84 -0.75 4.58 4.70 1l3yA14 CYS 2 HB2 0.02 0.03 0.16 -0.04 2.97 3.13 1l3yA14 CYS 2 HB3 0.03 -0.07 0.12 -0.04 2.97 3.01 1l3yA14 ASP 3 H 0.02 0.20 -0.07 -0.55 8.40 8.01 1l3yA14 ASP 3 HA 0.01 0.12 0.49 -0.75 4.63 4.50 1l3yA14 ASP 3 HB2 0.01 0.08 -0.10 -0.04 2.71 2.67 1l3yA14 ASP 3 HB3 0.01 -0.06 0.13 -0.04 2.70 2.74 1l3yA14 THR 4 H 0.01 0.19 0.04 -0.55 8.28 7.97 1l3yA14 THR 4 HA 0.01 0.08 0.64 -0.75 4.39 4.36 1l3yA14 THR 4 HB 0.00 0.01 0.09 -0.04 4.32 4.38 1l3yA14 THR 4 HG23 0.01 0.02 0.14 -0.04 1.22 1.34 1l3yA14 ILE 5 H 0.01 0.31 -0.05 -0.55 8.25 7.97 1l3yA14 ILE 5 HA 0.00 0.11 0.56 -0.75 4.18 4.10 1l3yA14 ILE 5 HB 0.01 0.19 0.13 -0.04 1.89 2.18 1l3yA14 ILE 5 HG12 0.03 0.06 -0.18 -0.04 1.49 1.35 1l3yA14 ILE 5 HG13 0.03 0.06 0.13 -0.04 1.21 1.40 1l3yA14 ILE 5 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.67 1l3yA14 ILE 5 HD13 0.02 -0.09 -0.27 -0.04 0.88 0.50 1l3yA14 ASN 6 H -0.00 0.11 -0.00 -0.55 8.53 8.08 1l3yA14 ASN 6 HA -0.01 0.10 0.58 -0.75 4.76 4.68 1l3yA14 ASN 6 HB2 -0.01 -0.03 0.10 -0.04 2.88 2.90 1l3yA14 ASN 6 HB3 -0.01 0.10 -0.01 -0.04 2.79 2.83 1l3yA14 ASN 6 HD21 0.00 -0.16 -0.22 -0.04 7.03 6.61 1l3yA14 ASN 6 HD22 0.00 0.04 -0.04 -0.04 7.74 7.70 1l3yA14 CYS 7 H -0.04 0.07 0.08 -0.55 8.50 8.07 1l3yA14 CYS 7 HA -0.07 -0.02 0.23 -0.75 4.58 3.96 1l3yA14 CYS 7 HB2 -0.04 -0.03 0.05 -0.04 2.97 2.91 1l3yA14 CYS 7 HB3 -0.06 0.08 -0.12 -0.04 2.97 2.82 1l3yA14 GLU 8 H -0.06 0.03 0.07 -0.55 8.60 8.10 1l3yA14 GLU 8 HA -0.01 0.25 0.64 -0.75 4.29 4.41 1l3yA14 GLU 8 HB2 -0.03 -0.11 0.04 -0.04 2.09 1.95 1l3yA14 GLU 8 HB3 -0.01 0.00 0.16 -0.04 1.99 2.11 1l3yA14 GLU 8 HG2 -0.02 0.09 0.02 -0.04 2.34 2.40 1l3yA14 GLU 8 HG3 -0.04 -0.05 0.03 -0.04 2.34 2.24 1l3yA14 ARG 9 H 0.02 0.31 0.19 -0.55 8.46 8.42 1l3yA14 ARG 9 HA 0.10 -0.22 1.22 -0.75 4.34 4.69 1l3yA14 ARG 9 HB2 0.01 0.01 0.13 -0.04 1.90 2.00 1l3yA14 ARG 9 HB3 0.03 0.22 0.13 -0.04 1.80 2.14 1l3yA14 ARG 9 HG2 0.02 -0.02 -0.20 -0.04 1.67 1.42 1l3yA14 ARG 9 HG3 0.01 -0.08 -0.70 -0.04 1.67 0.86 1l3yA14 ARG 9 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.14 1l3yA14 ARG 9 HD3 -0.00 -0.01 -0.10 -0.04 3.22 3.07 1l3yA14 TYR 10 H 0.45 0.04 0.09 -0.55 8.29 8.33 1l3yA14 TYR 10 HA -0.02 0.26 0.72 -0.75 4.56 4.76 1l3yA14 TYR 10 HB2 -0.03 0.01 0.17 -0.04 3.06 3.17 1l3yA14 TYR 10 HB3 -0.05 -0.13 0.02 -0.04 2.98 2.78 1l3yA14 TYR 10 HD2 -0.04 0.06 -0.11 -0.04 7.15 7.03 1l3yA14 TYR 10 HE2 -0.04 0.09 -0.21 -0.04 6.85 6.65 1l3yA14 ASN 11 H -0.23 0.08 0.09 -0.55 8.53 7.92 1l3yA14 ASN 11 HA -0.23 0.24 0.72 -0.75 4.76 4.74 1l3yA14 ASN 11 HB2 -0.08 -0.07 0.15 -0.04 2.88 2.83 1l3yA14 ASN 11 HB3 -0.18 0.04 0.26 -0.04 2.79 2.87 1l3yA14 ASN 11 HD21 -0.03 -0.02 0.04 -0.04 7.03 6.98 1l3yA14 ASN 11 HD22 -0.04 0.04 0.02 -0.04 7.74 7.71 1l3yA14 GLY 12 H -0.41 0.40 -0.14 -0.55 8.43 7.74 1l3yA14 GLY 12 HA2 -0.20 0.06 0.30 -0.51 4.01 3.66 1l3yA14 GLY 12 HA3 -0.37 0.20 0.72 -0.51 4.01 4.05 1l3yA14 GLN 13 H -0.47 -0.02 -0.15 -0.55 8.47 7.29 1l3yA14 GLN 13 HA 0.04 0.25 0.55 -0.75 4.36 4.45 1l3yA14 GLN 13 HB2 0.45 -0.16 -0.12 -0.04 2.15 2.28 1l3yA14 GLN 13 HB3 0.11 0.04 0.16 -0.04 2.02 2.29 1l3yA14 GLN 13 HG2 0.07 0.36 -0.31 -0.04 2.40 2.47 1l3yA14 GLN 13 HG3 0.26 -0.13 -0.63 -0.04 2.39 1.86 1l3yA14 GLN 13 HE21 0.06 0.03 -0.08 -0.04 6.97 6.94 1l3yA14 GLN 13 HE22 0.28 -0.01 -0.24 -0.04 7.69 7.68 1l3yA14 VAL 14 H 0.08 0.24 0.11 -0.55 8.24 8.12 1l3yA14 VAL 14 HA 0.07 0.16 1.23 -0.75 4.13 4.84 1l3yA14 VAL 14 HB -0.02 0.16 -0.07 -0.04 2.12 2.16 1l3yA14 VAL 14 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 1l3yA14 VAL 14 HG23 -0.02 -0.02 0.10 -0.04 0.95 0.97 1l3yA14 CYS 15 H 0.04 0.10 -0.22 -0.55 8.50 7.87 1l3yA14 CYS 15 HA -0.11 -0.03 0.08 -0.75 4.58 3.76 1l3yA14 CYS 15 HB2 -0.13 0.23 -0.45 -0.04 2.97 2.57 1l3yA14 CYS 15 HB3 -0.21 0.15 0.00 -0.04 2.97 2.87 1l3yA14 GLY 16 H -0.37 -0.09 -0.21 -0.55 8.43 7.22 1l3yA14 GLY 16 HA2 -3.98 -0.07 0.11 -0.51 4.01 -0.44 1l3yA14 GLY 16 HA3 -0.93 -0.01 0.03 -0.51 4.01 2.59 1l3yA14 GLY 17 H -0.32 -0.17 -0.98 -0.55 8.43 6.41 1l3yA14 GLY 17 HA2 -0.06 0.00 0.27 -0.51 4.01 3.71 1l3yA14 GLY 17 HA3 -0.11 0.04 0.29 -0.51 4.01 3.71 1l3yA14 PRO 18 HA -0.13 0.42 0.39 -0.51 4.44 4.61 1l3yA14 PRO 18 HB2 -0.03 0.05 -0.05 -0.04 2.28 2.21 1l3yA14 PRO 18 HB3 -0.05 0.02 0.12 -0.04 2.02 2.07 1l3yA14 PRO 18 HG2 -0.03 0.01 0.09 -0.04 2.03 2.06 1l3yA14 PRO 18 HG3 -0.02 0.05 0.10 -0.04 2.03 2.11 1l3yA14 PRO 18 HD2 -0.03 0.04 0.23 -0.04 3.68 3.88 1l3yA14 PRO 18 HD3 -0.05 0.14 0.20 -0.04 3.65 3.90 1l3yA14 GLY 19 H -0.07 0.05 -0.24 -0.55 8.43 7.62 1l3yA14 GLY 19 HA2 0.03 0.04 0.30 -0.51 4.01 3.87 1l3yA14 GLY 19 HA3 -0.03 -0.01 0.25 -0.51 4.01 3.71 1l3yA14 ARG 20 H -0.28 0.30 -0.63 -0.55 8.46 7.30 1l3yA14 ARG 20 HA -0.42 0.10 0.91 -0.75 4.34 4.17 1l3yA14 ARG 20 HB2 -0.74 0.04 0.06 -0.04 1.90 1.21 1l3yA14 ARG 20 HB3 -1.81 -0.06 0.17 -0.04 1.80 0.06 1l3yA14 ARG 20 HG2 -0.41 -0.06 0.05 -0.04 1.67 1.21 1l3yA14 ARG 20 HG3 -0.64 -0.06 0.13 -0.04 1.67 1.06 1l3yA14 ARG 20 HD2 -0.66 0.03 -0.09 -0.04 3.22 2.46 1l3yA14 ARG 20 HD3 -0.16 -0.11 -0.20 -0.04 3.22 2.70 1l3yA14 GLY 21 H -0.38 0.31 0.13 -0.55 8.43 7.95 1l3yA14 GLY 21 HA2 -0.43 0.11 0.51 -0.51 4.01 3.69 1l3yA14 GLY 21 HA3 -0.40 -0.07 0.30 -0.51 4.01 3.34 1l3yA14 LEU 22 H -0.20 0.43 0.24 -0.55 8.37 8.28 1l3yA14 LEU 22 HA -0.20 0.20 0.91 -0.75 4.35 4.50 1l3yA14 LEU 22 HB2 -0.24 -0.01 0.15 -0.04 1.64 1.50 1l3yA14 LEU 22 HB3 -0.10 0.01 0.08 -0.04 1.64 1.59 1l3yA14 LEU 22 HG -0.10 0.05 0.10 -0.04 1.64 1.64 1l3yA14 LEU 22 HD13 0.13 0.00 -0.07 -0.04 0.93 0.96 1l3yA14 LEU 22 HD23 0.04 0.02 -0.09 -0.04 0.89 0.82 1l3yA14 CYS 23 H -0.30 0.21 0.20 -0.55 8.50 8.06 1l3yA14 CYS 23 HA -0.65 0.24 1.05 -0.75 4.58 4.46 1l3yA14 CYS 23 HB2 -0.17 0.13 -0.41 -0.04 2.97 2.48 1l3yA14 CYS 23 HB3 -0.20 -0.12 -0.25 -0.04 2.97 2.36 1l3yA14 PHE 24 H -0.24 1.16 0.31 -0.55 8.34 9.02 1l3yA14 PHE 24 HA -0.01 0.08 0.57 -0.75 4.62 4.51 1l3yA14 PHE 24 HB2 -0.00 -0.09 0.10 -0.04 3.15 3.11 1l3yA14 PHE 24 HB3 -0.00 0.05 0.08 -0.04 3.06 3.15 1l3yA14 PHE 24 HD2 -0.00 0.03 -0.20 -0.04 7.28 7.06 1l3yA14 PHE 24 HE2 0.00 0.03 -0.16 -0.04 7.38 7.21 1l3yA14 PHE 24 HZ 0.01 0.02 -0.12 -0.04 7.32 7.19 1l3yA14 CYS 25 H 0.20 0.11 0.10 -0.55 8.50 8.36 1l3yA14 CYS 25 HA 0.07 -0.06 0.36 -0.75 4.58 4.19 1l3yA14 CYS 25 HB2 0.03 -0.00 0.14 -0.04 2.97 3.10 1l3yA14 CYS 25 HB3 0.02 -0.01 0.12 -0.04 2.97 3.06 1l3yA14 GLY 26 H 0.06 -0.04 0.18 -0.55 8.43 8.08 1l3yA14 GLY 26 HA2 0.04 0.13 0.52 -0.51 4.01 4.18 1l3yA14 GLY 26 HA3 0.07 0.09 1.01 -0.51 4.01 4.67 1l3yA14 LYS 27 H 0.14 0.24 -0.05 -0.55 8.42 8.20 1l3yA14 LYS 27 HA -0.01 0.13 0.60 -0.75 4.32 4.29 1l3yA14 LYS 27 HB2 0.04 -0.03 -0.19 -0.04 1.87 1.65 1l3yA14 LYS 27 HB3 0.01 0.07 0.15 -0.04 1.79 1.98 1l3yA14 LYS 27 HG2 -0.01 -0.02 0.18 -0.04 1.46 1.57 1l3yA14 LYS 27 HG3 0.01 0.08 -0.01 -0.04 1.46 1.50 1l3yA14 LYS 27 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.69 1l3yA14 LYS 27 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.65 1l3yA14 LYS 27 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 1l3yA14 LYS 27 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1l3yA14 CYS 28 H -0.06 0.10 0.15 -0.55 8.50 8.14 1l3yA14 CYS 28 HA -0.31 0.07 0.85 -0.75 4.58 4.44 1l3yA14 CYS 28 HB2 -0.11 -0.10 0.05 -0.04 2.97 2.77 1l3yA14 CYS 28 HB3 -0.10 0.03 -0.05 -0.04 2.97 2.81 1l3yA14 ARG 29 H -0.27 0.84 0.27 -0.55 8.46 8.74 1l3yA14 ARG 29 HA 0.00 0.11 0.76 -0.75 4.34 4.46 1l3yA14 ARG 29 HB2 0.12 0.03 -0.25 -0.04 1.90 1.76 1l3yA14 ARG 29 HB3 -0.03 -0.12 0.12 -0.04 1.80 1.73 1l3yA14 ARG 29 HG2 0.39 -0.04 -0.05 -0.04 1.67 1.93 1l3yA14 ARG 29 HG3 0.21 -0.02 -0.08 -0.04 1.67 1.74 1l3yA14 ARG 29 HD2 0.12 -0.04 -0.03 -0.04 3.22 3.23 1l3yA14 ARG 29 HD3 0.08 0.14 -0.03 -0.04 3.22 3.37 1l3yA14 CYS 30 H -0.04 0.12 0.04 -0.55 8.50 8.07 1l3yA14 CYS 30 HA -0.29 0.16 0.72 -0.75 4.58 4.42 1l3yA14 CYS 30 HB2 -0.13 -0.00 -0.04 -0.04 2.97 2.76 1l3yA14 CYS 30 HB3 -0.02 -0.01 0.03 -0.04 2.97 2.94 1l3yA14 HIS 31 H -0.28 0.42 0.31 -0.55 8.41 8.32 1l3yA14 HIS 31 HA 0.08 0.09 0.55 -0.75 4.63 4.60 1l3yA14 HIS 31 HB2 0.37 -0.08 0.07 -0.04 3.26 3.59 1l3yA14 HIS 31 HB3 0.13 -0.01 0.13 -0.04 3.20 3.40 1l3yA14 HIS 31 HD2 0.10 -0.05 0.18 -0.04 6.97 7.15 1l3yA14 HIS 31 HE1 -0.00 -0.10 -0.13 -0.04 7.75 7.47 1l3yA14 PRO 32 HA 0.07 0.03 0.46 -0.51 4.44 4.49 1l3yA14 PRO 32 HB2 0.03 0.01 0.15 -0.04 2.28 2.43 1l3yA14 PRO 32 HB3 0.04 0.02 0.10 -0.04 2.02 2.13 1l3yA14 PRO 32 HG2 0.04 0.02 0.12 -0.04 2.03 2.16 1l3yA14 PRO 32 HG3 0.06 0.06 0.11 -0.04 2.03 2.22 1l3yA14 PRO 32 HD2 0.11 0.09 0.21 -0.04 3.68 4.05 1l3yA14 PRO 32 HD3 0.15 0.16 0.26 -0.04 3.65 4.17 1l3yA14 GLY 33 H 0.04 0.23 0.23 -0.55 8.43 8.38 1l3yA14 GLY 33 HA2 -0.05 -0.03 0.34 -0.51 4.01 3.75 1l3yA14 GLY 33 HA3 -0.13 0.18 0.85 -0.51 4.01 4.41 1l3yA14 PHE 34 H 0.13 0.38 -0.07 -0.55 8.34 8.22 1l3yA14 PHE 34 HA -0.01 -0.02 0.46 -0.75 4.62 4.30 1l3yA14 PHE 34 HB2 -0.04 0.19 0.06 -0.04 3.15 3.31 1l3yA14 PHE 34 HB3 -0.07 -0.21 -0.16 -0.04 3.06 2.58 1l3yA14 PHE 34 HD2 0.01 -0.20 -0.39 -0.04 7.28 6.66 1l3yA14 PHE 34 HE2 0.05 0.04 -0.01 -0.04 7.38 7.42 1l3yA14 PHE 34 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 1l3yA14 GLU 35 H 0.21 -0.31 -0.18 -0.55 8.60 7.78 1l3yA14 GLU 35 HA 0.05 0.23 0.51 -0.75 4.29 4.33 1l3yA14 GLU 35 HB2 0.05 0.20 -0.05 -0.04 2.09 2.24 1l3yA14 GLU 35 HB3 0.04 -0.05 0.09 -0.04 1.99 2.03 1l3yA14 GLU 35 HG2 0.04 0.17 0.14 -0.04 2.34 2.64 1l3yA14 GLU 35 HG3 0.02 0.04 -0.18 -0.04 2.34 2.17 1l3yA14 GLY 36 H 0.06 0.26 0.12 -0.55 8.43 8.32 1l3yA14 GLY 36 HA2 0.05 0.17 0.35 -0.51 4.01 4.07 1l3yA14 GLY 36 HA3 0.06 -0.30 0.41 -0.51 4.01 3.67 1l3yA14 SER 37 H 0.06 0.01 0.18 -0.55 8.46 8.16 1l3yA14 SER 37 HA 0.02 0.26 0.63 -0.75 4.49 4.65 1l3yA14 SER 37 HB2 0.04 -0.07 0.13 -0.04 3.95 4.01 1l3yA14 SER 37 HB3 0.05 -0.01 0.02 -0.04 3.93 3.95 1l3yA14 ALA 38 H -0.00 -0.15 -0.35 -0.55 8.40 7.36 1l3yA14 ALA 38 HA -0.05 0.22 0.51 -0.75 4.34 4.26 1l3yA14 ALA 38 HB3 -0.09 -0.01 -0.21 -0.04 1.41 1.06 1l3yA14 CYS 39 H -0.21 -0.13 -0.19 -0.55 8.50 7.42 1l3yA14 CYS 39 HA -0.06 0.23 0.37 -0.75 4.58 4.36 1l3yA14 CYS 39 HB2 -0.25 0.06 -0.43 -0.04 2.97 2.31 1l3yA14 CYS 39 HB3 -0.46 0.20 -0.20 -0.04 2.97 2.48 1l3yA14 GLN 40 H -0.05 -0.05 -0.11 -0.55 8.47 7.72 1l3yA14 GLN 40 HA -0.14 0.36 0.75 -0.75 4.36 4.57 1l3yA14 GLN 40 HB2 0.21 0.15 0.07 -0.04 2.15 2.54 1l3yA14 GLN 40 HB3 0.09 -0.18 0.08 -0.04 2.02 1.97 1l3yA14 GLN 40 HG2 0.10 -0.15 0.03 -0.04 2.40 2.35 1l3yA14 GLN 40 HG3 0.14 0.15 -0.09 -0.04 2.39 2.55 1l3yA14 GLN 40 HE21 0.10 0.05 0.08 -0.04 6.97 7.16 1l3yA14 GLN 40 HE22 0.10 0.16 0.04 -0.04 7.69 7.94 1l3yA14 ALA 41 H 0.13 -0.06 -0.25 -0.55 8.40 7.68 1l3yA14 ALA 41 HA 0.12 0.32 0.53 -0.75 4.34 4.56 1l3yA14 ALA 41 HB3 0.06 0.02 0.12 -0.04 1.41 1.57