============================================================================= 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 60.716 -6.508 4.209 -99.200 -91.000 PHE 24 1.000 55.604 8.643 2.374 -99.200 -91.000 HIS 31 0.900 64.613 6.133 4.756 -99.200 -91.000 PHE 34 1.000 67.589 1.364 3.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3yA12 GLU 1 HA 0.03 0.05 -0.01 -0.75 4.29 3.61 1l3yA12 GLU 1 HB2 0.02 -0.04 0.05 -0.04 2.09 2.07 1l3yA12 GLU 1 HB3 0.02 0.06 0.03 -0.04 1.99 2.05 1l3yA12 GLU 1 HG2 0.02 0.01 -0.09 -0.04 2.34 2.23 1l3yA12 GLU 1 HG3 0.02 -0.13 -0.07 -0.04 2.34 2.11 1l3yA12 CYS 2 H 0.03 0.18 -0.11 -0.55 8.50 8.05 1l3yA12 CYS 2 HA 0.06 0.11 0.65 -0.75 4.58 4.66 1l3yA12 CYS 2 HB2 0.03 0.06 -0.06 -0.04 2.97 2.96 1l3yA12 CYS 2 HB3 0.04 -0.01 0.11 -0.04 2.97 3.07 1l3yA12 ASP 3 H 0.02 -0.10 -0.86 -0.55 8.40 6.92 1l3yA12 ASP 3 HA 0.01 -0.01 0.23 -0.75 4.63 4.11 1l3yA12 ASP 3 HB2 0.01 -0.04 0.01 -0.04 2.71 2.65 1l3yA12 ASP 3 HB3 0.01 0.11 0.06 -0.04 2.70 2.84 1l3yA12 THR 4 H 0.01 0.08 0.03 -0.55 8.28 7.86 1l3yA12 THR 4 HA 0.01 0.07 0.65 -0.75 4.39 4.37 1l3yA12 THR 4 HB 0.01 -0.01 0.09 -0.04 4.32 4.37 1l3yA12 THR 4 HG23 0.01 -0.01 0.02 -0.04 1.22 1.19 1l3yA12 ILE 5 H 0.01 0.32 -0.04 -0.55 8.25 7.99 1l3yA12 ILE 5 HA 0.01 0.05 0.54 -0.75 4.18 4.02 1l3yA12 ILE 5 HB 0.01 0.04 0.02 -0.04 1.89 1.93 1l3yA12 ILE 5 HG12 0.03 -0.20 -0.21 -0.04 1.49 1.07 1l3yA12 ILE 5 HG13 0.05 -0.21 -0.29 -0.04 1.21 0.71 1l3yA12 ILE 5 HG23 0.02 -0.03 -0.28 -0.04 0.93 0.60 1l3yA12 ILE 5 HD13 0.03 -0.00 -0.25 -0.04 0.88 0.62 1l3yA12 ASN 6 H -0.00 0.11 0.00 -0.55 8.53 8.10 1l3yA12 ASN 6 HA -0.01 0.11 0.65 -0.75 4.76 4.75 1l3yA12 ASN 6 HB2 -0.00 -0.04 0.12 -0.04 2.88 2.92 1l3yA12 ASN 6 HB3 -0.01 0.09 -0.01 -0.04 2.79 2.82 1l3yA12 ASN 6 HD21 0.00 -0.12 -0.16 -0.04 7.03 6.71 1l3yA12 ASN 6 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 1l3yA12 CYS 7 H -0.03 0.12 0.11 -0.55 8.50 8.15 1l3yA12 CYS 7 HA -0.05 0.01 0.29 -0.75 4.58 4.08 1l3yA12 CYS 7 HB2 -0.04 0.00 0.06 -0.04 2.97 2.95 1l3yA12 CYS 7 HB3 -0.04 0.07 -0.18 -0.04 2.97 2.77 1l3yA12 GLU 8 H -0.04 0.07 0.09 -0.55 8.60 8.17 1l3yA12 GLU 8 HA -0.00 0.25 0.69 -0.75 4.29 4.47 1l3yA12 GLU 8 HB2 -0.02 -0.07 0.04 -0.04 2.09 2.00 1l3yA12 GLU 8 HB3 0.00 0.03 0.08 -0.04 1.99 2.06 1l3yA12 GLU 8 HG2 -0.01 0.09 -0.09 -0.04 2.34 2.28 1l3yA12 GLU 8 HG3 -0.02 0.02 0.02 -0.04 2.34 2.33 1l3yA12 ARG 9 H 0.02 0.34 0.12 -0.55 8.46 8.40 1l3yA12 ARG 9 HA 0.11 -0.24 1.14 -0.75 4.34 4.60 1l3yA12 ARG 9 HB2 0.01 0.15 0.03 -0.04 1.90 2.05 1l3yA12 ARG 9 HB3 0.03 -0.15 -0.06 -0.04 1.80 1.58 1l3yA12 ARG 9 HG2 0.02 -0.00 -0.13 -0.04 1.67 1.51 1l3yA12 ARG 9 HG3 0.02 0.01 -0.66 -0.04 1.67 1.00 1l3yA12 ARG 9 HD2 0.00 0.08 -0.08 -0.04 3.22 3.18 1l3yA12 ARG 9 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 1l3yA12 TYR 10 H 0.48 -0.14 0.16 -0.55 8.29 8.24 1l3yA12 TYR 10 HA -0.02 0.29 0.70 -0.75 4.56 4.77 1l3yA12 TYR 10 HB2 -0.03 0.03 0.10 -0.04 3.06 3.12 1l3yA12 TYR 10 HB3 -0.05 -0.08 0.03 -0.04 2.98 2.84 1l3yA12 TYR 10 HD2 -0.04 -0.03 0.07 -0.04 7.15 7.11 1l3yA12 TYR 10 HE2 -0.04 0.06 -0.03 -0.04 6.85 6.80 1l3yA12 ASN 11 H -0.39 -0.28 0.02 -0.55 8.53 7.33 1l3yA12 ASN 11 HA -0.28 0.27 0.59 -0.75 4.76 4.60 1l3yA12 ASN 11 HB2 -0.68 0.14 -0.15 -0.04 2.88 2.14 1l3yA12 ASN 11 HB3 -1.17 -0.22 0.09 -0.04 2.79 1.44 1l3yA12 ASN 11 HD21 -0.18 0.07 0.09 -0.04 7.03 6.97 1l3yA12 ASN 11 HD22 -0.13 0.03 -0.01 -0.04 7.74 7.60 1l3yA12 GLY 12 H -0.49 0.03 0.16 -0.55 8.43 7.58 1l3yA12 GLY 12 HA2 -0.06 0.21 0.61 -0.51 4.01 4.26 1l3yA12 GLY 12 HA3 -0.08 0.15 0.35 -0.51 4.01 3.92 1l3yA12 GLN 13 H 0.19 -0.23 0.17 -0.55 8.47 8.06 1l3yA12 GLN 13 HA 0.08 0.35 0.83 -0.75 4.36 4.86 1l3yA12 GLN 13 HB2 0.33 -0.24 0.02 -0.04 2.15 2.21 1l3yA12 GLN 13 HB3 0.08 0.14 0.19 -0.04 2.02 2.40 1l3yA12 GLN 13 HG2 0.15 -0.28 -0.38 -0.04 2.40 1.84 1l3yA12 GLN 13 HG3 0.23 0.06 -0.07 -0.04 2.39 2.56 1l3yA12 GLN 13 HE21 0.03 0.05 0.03 -0.04 6.97 7.03 1l3yA12 GLN 13 HE22 0.04 -0.04 0.04 -0.04 7.69 7.70 1l3yA12 VAL 14 H 0.14 -0.09 0.03 -0.55 8.24 7.77 1l3yA12 VAL 14 HA 0.08 -0.06 0.56 -0.75 4.13 3.96 1l3yA12 VAL 14 HB -0.01 0.07 -0.10 -0.04 2.12 2.04 1l3yA12 VAL 14 HG13 0.01 0.00 -0.17 -0.04 0.97 0.78 1l3yA12 VAL 14 HG23 -0.01 0.02 -0.22 -0.04 0.95 0.71 1l3yA12 CYS 15 H 0.06 -0.09 0.13 -0.55 8.50 8.05 1l3yA12 CYS 15 HA -0.12 -0.08 0.15 -0.75 4.58 3.78 1l3yA12 CYS 15 HB2 -0.12 0.14 -0.40 -0.04 2.97 2.55 1l3yA12 CYS 15 HB3 -0.21 0.31 0.11 -0.04 2.97 3.14 1l3yA12 GLY 16 H -0.58 -0.26 -0.10 -0.55 8.43 6.95 1l3yA12 GLY 16 HA2 -3.61 -0.11 0.23 -0.51 4.01 0.01 1l3yA12 GLY 16 HA3 -0.91 -0.03 0.20 -0.51 4.01 2.77 1l3yA12 GLY 17 H -0.42 -0.14 -0.50 -0.55 8.43 6.83 1l3yA12 GLY 17 HA2 -0.12 0.12 0.36 -0.51 4.01 3.86 1l3yA12 GLY 17 HA3 -0.18 -0.03 0.33 -0.51 4.01 3.62 1l3yA12 PRO 18 HA -0.17 0.32 0.10 -0.51 4.44 4.18 1l3yA12 PRO 18 HB2 -0.01 0.04 -0.08 -0.04 2.28 2.19 1l3yA12 PRO 18 HB3 -0.06 0.03 0.08 -0.04 2.02 2.03 1l3yA12 PRO 18 HG2 -0.02 -0.01 0.08 -0.04 2.03 2.04 1l3yA12 PRO 18 HG3 -0.02 0.05 0.09 -0.04 2.03 2.10 1l3yA12 PRO 18 HD2 -0.06 0.01 0.25 -0.04 3.68 3.84 1l3yA12 PRO 18 HD3 -0.06 0.20 0.22 -0.04 3.65 3.97 1l3yA12 GLY 19 H -0.08 0.04 -0.16 -0.55 8.43 7.68 1l3yA12 GLY 19 HA2 0.08 0.03 0.30 -0.51 4.01 3.91 1l3yA12 GLY 19 HA3 -0.02 -0.03 0.26 -0.51 4.01 3.71 1l3yA12 ARG 20 H -0.37 0.15 -0.43 -0.55 8.46 7.27 1l3yA12 ARG 20 HA -0.82 0.09 0.78 -0.75 4.34 3.63 1l3yA12 ARG 20 HB2 -0.87 0.24 0.23 -0.04 1.90 1.46 1l3yA12 ARG 20 HB3 -2.88 0.07 0.14 -0.04 1.80 -0.91 1l3yA12 ARG 20 HG2 -0.51 0.04 0.11 -0.04 1.67 1.28 1l3yA12 ARG 20 HG3 -0.36 -0.04 -0.09 -0.04 1.67 1.13 1l3yA12 ARG 20 HD2 -0.15 -0.13 -0.03 -0.04 3.22 2.88 1l3yA12 ARG 20 HD3 -0.36 0.11 0.12 -0.04 3.22 3.05 1l3yA12 GLY 21 H -0.51 0.54 0.11 -0.55 8.43 8.01 1l3yA12 GLY 21 HA2 -0.45 0.18 0.61 -0.51 4.01 3.84 1l3yA12 GLY 21 HA3 -0.37 -0.09 0.16 -0.51 4.01 3.20 1l3yA12 LEU 22 H -0.25 0.43 -0.11 -0.55 8.37 7.89 1l3yA12 LEU 22 HA -0.25 0.10 0.67 -0.75 4.35 4.12 1l3yA12 LEU 22 HB2 -0.16 -0.00 0.10 -0.04 1.64 1.54 1l3yA12 LEU 22 HB3 -0.13 0.07 -0.18 -0.04 1.64 1.35 1l3yA12 LEU 22 HG -0.71 0.01 -0.47 -0.04 1.64 0.42 1l3yA12 LEU 22 HD13 0.06 -0.00 -0.05 -0.04 0.93 0.90 1l3yA12 LEU 22 HD23 0.11 0.01 0.02 -0.04 0.89 0.98 1l3yA12 CYS 23 H -0.29 0.17 0.11 -0.55 8.50 7.94 1l3yA12 CYS 23 HA -0.63 0.42 0.99 -0.75 4.58 4.61 1l3yA12 CYS 23 HB2 -0.13 0.01 -0.60 -0.04 2.97 2.21 1l3yA12 CYS 23 HB3 -0.17 -0.13 -0.27 -0.04 2.97 2.35 1l3yA12 PHE 24 H -0.04 0.30 -0.02 -0.55 8.34 8.02 1l3yA12 PHE 24 HA -0.00 0.16 0.60 -0.75 4.62 4.63 1l3yA12 PHE 24 HB2 0.00 -0.08 0.13 -0.04 3.15 3.17 1l3yA12 PHE 24 HB3 0.00 0.09 0.06 -0.04 3.06 3.17 1l3yA12 PHE 24 HD2 0.00 -0.03 -0.04 -0.04 7.28 7.17 1l3yA12 PHE 24 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.34 1l3yA12 PHE 24 HZ 0.03 0.02 0.05 -0.04 7.32 7.38 1l3yA12 CYS 25 H 0.36 0.18 0.07 -0.55 8.50 8.56 1l3yA12 CYS 25 HA 0.09 0.15 0.84 -0.75 4.58 4.91 1l3yA12 CYS 25 HB2 0.02 0.05 0.12 -0.04 2.97 3.11 1l3yA12 CYS 25 HB3 -0.03 0.03 0.24 -0.04 2.97 3.16 1l3yA12 GLY 26 H 0.10 0.57 -0.60 -0.55 8.43 7.94 1l3yA12 GLY 26 HA2 0.05 0.18 0.12 -0.51 4.01 3.85 1l3yA12 GLY 26 HA3 0.08 0.15 0.73 -0.51 4.01 4.46 1l3yA12 LYS 27 H 0.14 0.15 -0.19 -0.55 8.42 7.96 1l3yA12 LYS 27 HA -0.01 0.22 0.49 -0.75 4.32 4.27 1l3yA12 LYS 27 HB2 0.04 -0.03 -0.29 -0.04 1.87 1.55 1l3yA12 LYS 27 HB3 -0.00 0.02 -0.08 -0.04 1.79 1.70 1l3yA12 LYS 27 HG2 -0.00 -0.06 0.05 -0.04 1.46 1.40 1l3yA12 LYS 27 HG3 0.01 0.34 -0.04 -0.04 1.46 1.73 1l3yA12 LYS 27 HD2 0.02 -0.03 -0.11 -0.04 1.69 1.53 1l3yA12 LYS 27 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 1l3yA12 LYS 27 HE2 0.01 0.08 -0.03 -0.04 2.99 3.01 1l3yA12 LYS 27 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.88 1l3yA12 CYS 28 H -0.06 0.20 0.01 -0.55 8.50 8.10 1l3yA12 CYS 28 HA -0.30 0.07 0.07 -0.75 4.58 3.66 1l3yA12 CYS 28 HB2 -0.11 -0.03 -0.01 -0.04 2.97 2.78 1l3yA12 CYS 28 HB3 -0.11 0.06 -0.04 -0.04 2.97 2.84 1l3yA12 ARG 29 H -0.39 0.85 0.19 -0.55 8.46 8.56 1l3yA12 ARG 29 HA 0.04 0.08 0.59 -0.75 4.34 4.29 1l3yA12 ARG 29 HB2 0.28 -0.05 0.05 -0.04 1.90 2.14 1l3yA12 ARG 29 HB3 0.14 0.14 0.27 -0.04 1.80 2.30 1l3yA12 ARG 29 HG2 0.29 -0.05 -0.00 -0.04 1.67 1.87 1l3yA12 ARG 29 HG3 0.26 0.00 0.03 -0.04 1.67 1.92 1l3yA12 ARG 29 HD2 0.20 0.07 -0.68 -0.04 3.22 2.77 1l3yA12 ARG 29 HD3 0.13 -0.02 -0.09 -0.04 3.22 3.20 1l3yA12 CYS 30 H -0.01 0.28 0.15 -0.55 8.50 8.37 1l3yA12 CYS 30 HA -0.26 0.18 1.00 -0.75 4.58 4.75 1l3yA12 CYS 30 HB2 0.04 0.02 -0.01 -0.04 2.97 2.97 1l3yA12 CYS 30 HB3 -0.14 0.10 -0.02 -0.04 2.97 2.87 1l3yA12 HIS 31 H -0.45 0.70 0.32 -0.55 8.41 8.45 1l3yA12 HIS 31 HA 0.11 0.00 0.41 -0.75 4.63 4.40 1l3yA12 HIS 31 HB2 0.37 0.02 -0.01 -0.04 3.26 3.61 1l3yA12 HIS 31 HB3 0.12 -0.07 0.12 -0.04 3.20 3.33 1l3yA12 HIS 31 HD2 0.24 -0.02 0.20 -0.04 6.97 7.34 1l3yA12 HIS 31 HE1 0.03 -0.07 -0.05 -0.04 7.75 7.61 1l3yA12 PRO 32 HA 0.01 -0.04 0.44 -0.51 4.44 4.35 1l3yA12 PRO 32 HB2 -0.02 0.02 0.13 -0.04 2.28 2.36 1l3yA12 PRO 32 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.06 1l3yA12 PRO 32 HG2 0.02 0.01 0.11 -0.04 2.03 2.12 1l3yA12 PRO 32 HG3 0.04 0.04 0.11 -0.04 2.03 2.17 1l3yA12 PRO 32 HD2 0.10 0.10 0.19 -0.04 3.68 4.03 1l3yA12 PRO 32 HD3 0.13 0.12 0.23 -0.04 3.65 4.09 1l3yA12 GLY 33 H -0.07 0.06 0.24 -0.55 8.43 8.11 1l3yA12 GLY 33 HA2 -0.15 -0.07 0.30 -0.51 4.01 3.57 1l3yA12 GLY 33 HA3 -0.33 0.18 0.86 -0.51 4.01 4.22 1l3yA12 PHE 34 H -0.01 0.09 0.17 -0.55 8.34 8.03 1l3yA12 PHE 34 HA -0.03 0.31 0.48 -0.75 4.62 4.62 1l3yA12 PHE 34 HB2 -0.07 0.12 -0.12 -0.04 3.15 3.03 1l3yA12 PHE 34 HB3 -0.09 -0.15 -0.29 -0.04 3.06 2.49 1l3yA12 PHE 34 HD2 -0.08 -0.00 -0.24 -0.04 7.28 6.92 1l3yA12 PHE 34 HE2 0.02 -0.04 0.03 -0.04 7.38 7.35 1l3yA12 PHE 34 HZ 0.02 -0.08 -0.02 -0.04 7.32 7.20 1l3yA12 GLU 35 H 0.16 -0.15 -0.24 -0.55 8.60 7.82 1l3yA12 GLU 35 HA 0.04 0.35 0.59 -0.75 4.29 4.52 1l3yA12 GLU 35 HB2 0.04 -0.19 -0.04 -0.04 2.09 1.86 1l3yA12 GLU 35 HB3 0.03 0.11 0.03 -0.04 1.99 2.12 1l3yA12 GLU 35 HG2 0.02 0.08 0.08 -0.04 2.34 2.48 1l3yA12 GLU 35 HG3 0.03 0.18 -0.24 -0.04 2.34 2.28 1l3yA12 GLY 36 H 0.05 0.14 0.10 -0.55 8.43 8.17 1l3yA12 GLY 36 HA2 0.05 0.18 0.34 -0.51 4.01 4.07 1l3yA12 GLY 36 HA3 0.04 -0.23 0.38 -0.51 4.01 3.69 1l3yA12 SER 37 H 0.08 0.06 0.18 -0.55 8.46 8.23 1l3yA12 SER 37 HA 0.03 0.19 0.50 -0.75 4.49 4.46 1l3yA12 SER 37 HB2 0.08 -0.08 0.22 -0.04 3.95 4.14 1l3yA12 SER 37 HB3 0.06 0.04 0.02 -0.04 3.93 4.02 1l3yA12 ALA 38 H 0.01 -0.25 -0.38 -0.55 8.40 7.24 1l3yA12 ALA 38 HA -0.02 0.24 0.68 -0.75 4.34 4.49 1l3yA12 ALA 38 HB3 -0.06 -0.02 -0.15 -0.04 1.41 1.14 1l3yA12 CYS 39 H -0.16 -0.11 -0.24 -0.55 8.50 7.44 1l3yA12 CYS 39 HA -0.01 0.17 0.30 -0.75 4.58 4.28 1l3yA12 CYS 39 HB2 -0.24 0.07 -0.18 -0.04 2.97 2.57 1l3yA12 CYS 39 HB3 -0.13 0.08 -0.05 -0.04 2.97 2.82 1l3yA12 GLN 40 H -0.07 -0.05 -0.27 -0.55 8.47 7.54 1l3yA12 GLN 40 HA -0.32 0.43 0.81 -0.75 4.36 4.53 1l3yA12 GLN 40 HB2 -0.06 0.13 0.06 -0.04 2.15 2.23 1l3yA12 GLN 40 HB3 -0.32 -0.16 0.05 -0.04 2.02 1.55 1l3yA12 GLN 40 HG2 0.05 -0.14 0.00 -0.04 2.40 2.27 1l3yA12 GLN 40 HG3 0.12 0.13 -0.07 -0.04 2.39 2.53 1l3yA12 GLN 40 HE21 0.19 0.07 0.14 -0.04 6.97 7.32 1l3yA12 GLN 40 HE22 0.16 0.19 0.04 -0.04 7.69 8.04 1l3yA12 ALA 41 H 0.07 -0.14 -0.22 -0.55 8.40 7.56 1l3yA12 ALA 41 HA 0.12 0.35 0.57 -0.75 4.34 4.64 1l3yA12 ALA 41 HB3 0.06 0.01 0.10 -0.04 1.41 1.54