============================================================================= 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. PHE 1 1.000 3.302 9.903 2.841 -99.200 -91.000 PHE 9 1.000 0.714 3.909 2.811 -99.200 -91.000 TYR 10 0.840 -9.178 0.670 4.709 -99.200 -91.000 HIS 14 0.900 -7.724 -3.571 5.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zdcA13 PHE 6 HA 0.03 0.03 0.23 -0.75 4.62 4.16 1zdcA13 PHE 6 HB2 -0.01 -0.20 0.11 -0.04 3.15 3.01 1zdcA13 PHE 6 HB3 0.01 0.07 0.00 -0.04 3.06 3.09 1zdcA13 PHE 6 HD2 0.08 -0.04 0.03 -0.04 7.28 7.31 1zdcA13 PHE 6 HE2 0.19 0.01 0.03 -0.04 7.38 7.58 1zdcA13 PHE 6 HZ 0.09 0.11 0.07 -0.04 7.32 7.55 1zdcA13 ASN 7 H 0.18 0.20 0.24 -0.55 8.53 8.61 1zdcA13 ASN 7 HA 0.05 0.16 0.55 -0.75 4.76 4.77 1zdcA13 ASN 7 HB2 0.03 -0.04 0.06 -0.04 2.88 2.88 1zdcA13 ASN 7 HB3 0.06 0.26 -0.06 -0.04 2.79 3.01 1zdcA13 ASN 7 HD21 0.07 0.16 -0.20 -0.04 7.03 7.02 1zdcA13 ASN 7 HD22 -0.02 0.05 -0.06 -0.04 7.74 7.66 1zdcA13 MET 8 H 0.02 0.27 0.10 -0.55 8.47 8.32 1zdcA13 MET 8 HA 0.00 0.06 0.56 -0.75 4.52 4.39 1zdcA13 MET 8 HB2 -0.00 0.05 0.21 -0.04 2.15 2.36 1zdcA13 MET 8 HB3 -0.01 0.05 0.17 -0.04 2.03 2.20 1zdcA13 MET 8 HG2 0.00 -0.01 0.05 -0.04 2.63 2.63 1zdcA13 MET 8 HG3 -0.01 0.06 0.05 -0.04 2.56 2.61 1zdcA13 MET 8 HE3 -0.01 0.02 -0.04 -0.04 2.10 2.03 1zdcA13 GLN 9 H -0.01 0.30 -0.27 -0.55 8.47 7.94 1zdcA13 GLN 9 HA -0.03 0.16 0.45 -0.75 4.36 4.18 1zdcA13 GLN 9 HB2 -0.02 0.14 -0.07 -0.04 2.15 2.15 1zdcA13 GLN 9 HB3 -0.04 -0.04 -0.02 -0.04 2.02 1.88 1zdcA13 GLN 9 HG2 -0.07 0.00 -0.18 -0.04 2.40 2.11 1zdcA13 GLN 9 HG3 -0.03 0.03 0.04 -0.04 2.39 2.39 1zdcA13 GLN 9 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.91 1zdcA13 GLN 9 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.62 1zdcA13 CYS 10 H -0.06 0.17 0.10 -0.55 8.50 8.16 1zdcA13 CYS 10 HA -0.32 0.13 0.56 -0.75 4.58 4.20 1zdcA13 CYS 10 HB2 0.03 -0.05 0.23 -0.04 2.97 3.14 1zdcA13 CYS 10 HB3 -0.28 0.11 0.06 -0.04 2.97 2.81 1zdcA13 GLN 11 H 0.01 0.41 0.18 -0.55 8.47 8.52 1zdcA13 GLN 11 HA 0.30 0.12 0.50 -0.75 4.36 4.52 1zdcA13 GLN 11 HB2 0.11 0.11 0.11 -0.04 2.15 2.44 1zdcA13 GLN 11 HB3 0.03 -0.10 0.11 -0.04 2.02 2.02 1zdcA13 GLN 11 HG2 0.02 0.03 -0.05 -0.04 2.40 2.36 1zdcA13 GLN 11 HG3 0.01 -0.01 -0.18 -0.04 2.39 2.16 1zdcA13 GLN 11 HE21 0.12 0.04 -0.00 -0.04 6.97 7.08 1zdcA13 GLN 11 HE22 0.14 0.02 0.00 -0.04 7.69 7.81 1zdcA13 ARG 12 H -0.01 -0.02 -0.40 -0.55 8.46 7.48 1zdcA13 ARG 12 HA 0.08 0.06 0.38 -0.75 4.34 4.11 1zdcA13 ARG 12 HB2 -0.00 0.14 0.03 -0.04 1.90 2.03 1zdcA13 ARG 12 HB3 0.04 0.03 -0.01 -0.04 1.80 1.83 1zdcA13 ARG 12 HG2 -0.01 -0.22 -0.24 -0.04 1.67 1.16 1zdcA13 ARG 12 HG3 -0.01 0.16 -0.14 -0.04 1.67 1.64 1zdcA13 ARG 12 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.12 1zdcA13 ARG 12 HD3 0.01 0.04 -0.02 -0.04 3.22 3.20 1zdcA13 ARG 13 H -0.08 0.45 -0.25 -0.55 8.46 8.04 1zdcA13 ARG 13 HA -0.01 0.04 0.45 -0.75 4.34 4.07 1zdcA13 ARG 13 HB2 -0.27 0.08 0.23 -0.04 1.90 1.90 1zdcA13 ARG 13 HB3 -0.12 -0.01 0.03 -0.04 1.80 1.65 1zdcA13 ARG 13 HG2 -0.06 -0.02 0.01 -0.04 1.67 1.57 1zdcA13 ARG 13 HG3 -0.06 0.02 0.03 -0.04 1.67 1.61 1zdcA13 ARG 13 HD2 -0.09 -0.03 -0.07 -0.04 3.22 2.99 1zdcA13 ARG 13 HD3 -0.15 -0.05 -0.21 -0.04 3.22 2.77 1zdcA13 PHE 14 H -0.10 0.53 -0.09 -0.55 8.34 8.13 1zdcA13 PHE 14 HA 0.01 0.02 0.47 -0.75 4.62 4.37 1zdcA13 PHE 14 HB2 0.07 0.08 0.19 -0.04 3.15 3.44 1zdcA13 PHE 14 HB3 0.03 -0.03 0.01 -0.04 3.06 3.03 1zdcA13 PHE 14 HD2 0.06 -0.05 0.02 -0.04 7.28 7.27 1zdcA13 PHE 14 HE2 0.16 0.07 0.01 -0.04 7.38 7.58 1zdcA13 PHE 14 HZ 0.31 0.01 -0.05 -0.04 7.32 7.55 1zdcA13 TYR 15 H 0.30 0.61 -0.09 -0.55 8.29 8.57 1zdcA13 TYR 15 HA -0.16 -0.01 0.31 -0.75 4.56 3.95 1zdcA13 TYR 15 HB2 0.07 0.04 0.10 -0.04 3.06 3.23 1zdcA13 TYR 15 HB3 0.05 0.05 0.15 -0.04 2.98 3.19 1zdcA13 TYR 15 HD2 0.13 0.01 -0.04 -0.04 7.15 7.21 1zdcA13 TYR 15 HE2 0.17 -0.01 -0.03 -0.04 6.85 6.94 1zdcA13 GLU 16 H 0.15 0.56 -0.22 -0.55 8.60 8.55 1zdcA13 GLU 16 HA -0.00 0.03 0.37 -0.75 4.29 3.93 1zdcA13 GLU 16 HB2 0.09 -0.00 0.10 -0.04 2.09 2.24 1zdcA13 GLU 16 HB3 0.04 0.05 0.14 -0.04 1.99 2.18 1zdcA13 GLU 16 HG2 0.02 0.03 -0.25 -0.04 2.34 2.09 1zdcA13 GLU 16 HG3 0.03 -0.01 -0.02 -0.04 2.34 2.30 1zdcA13 ALA 17 H 0.03 0.52 -0.15 -0.55 8.40 8.25 1zdcA13 ALA 17 HA 0.00 -0.00 0.30 -0.75 4.34 3.88 1zdcA13 ALA 17 HB3 0.05 -0.01 0.09 -0.04 1.41 1.50 1zdcA13 LEU 18 H -0.11 0.56 -0.18 -0.55 8.37 8.10 1zdcA13 LEU 18 HA -0.08 -0.03 0.49 -0.75 4.35 3.98 1zdcA13 LEU 18 HB2 -0.59 0.13 0.14 -0.04 1.64 1.28 1zdcA13 LEU 18 HB3 -0.27 -0.09 -0.00 -0.04 1.64 1.24 1zdcA13 LEU 18 HG -0.06 0.10 0.03 -0.04 1.64 1.68 1zdcA13 LEU 18 HD13 -0.07 -0.04 -0.10 -0.04 0.93 0.68 1zdcA13 LEU 18 HD23 -0.05 -0.03 -0.01 -0.04 0.89 0.77 1zdcA13 HIS 19 H -0.42 0.54 -0.14 -0.55 8.41 7.85 1zdcA13 HIS 19 HA -0.09 0.00 0.50 -0.75 4.63 4.28 1zdcA13 HIS 19 HB2 -0.25 0.05 0.21 -0.04 3.26 3.22 1zdcA13 HIS 19 HB3 -0.17 -0.10 0.16 -0.04 3.20 3.04 1zdcA13 HIS 19 HD2 -1.73 -0.07 -0.03 -0.04 6.97 5.09 1zdcA13 HIS 19 HE1 -0.07 -0.05 -0.04 -0.04 7.75 7.55 1zdcA13 ASP 20 H 0.00 0.58 -0.43 -0.55 8.40 8.00 1zdcA13 ASP 20 HA 0.01 -0.04 0.51 -0.75 4.63 4.36 1zdcA13 ASP 20 HB2 0.00 0.10 -0.15 -0.04 2.71 2.62 1zdcA13 ASP 20 HB3 -0.00 0.10 -0.03 -0.04 2.70 2.72 1zdcA13 PRO 21 HA 0.00 0.20 0.67 -0.51 4.44 4.81 1zdcA13 PRO 21 HB2 0.00 -0.12 0.23 -0.04 2.28 2.35 1zdcA13 PRO 21 HB3 0.00 0.06 0.13 -0.04 2.02 2.18 1zdcA13 PRO 21 HG2 0.00 0.00 0.06 -0.04 2.03 2.05 1zdcA13 PRO 21 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1zdcA13 PRO 21 HD2 0.01 0.12 0.11 -0.04 3.68 3.87 1zdcA13 PRO 21 HD3 0.01 0.13 0.11 -0.04 3.65 3.85 1zdcA13 ASN 22 H 0.00 0.10 0.12 -0.55 8.53 8.21 1zdcA13 ASN 22 HA 0.00 -0.03 0.31 -0.75 4.76 4.29 1zdcA13 ASN 22 HB2 0.00 0.21 -0.04 -0.04 2.88 3.02 1zdcA13 ASN 22 HB3 0.00 -0.04 0.15 -0.04 2.79 2.86 1zdcA13 ASN 22 HD21 0.00 0.17 -0.36 -0.04 7.03 6.80 1zdcA13 ASN 22 HD22 0.00 -0.00 -0.10 -0.04 7.74 7.60 1zdcA13 LEU 23 H 0.00 0.13 -0.58 -0.55 8.37 7.39 1zdcA13 LEU 23 HA 0.00 -0.02 0.72 -0.75 4.35 4.30 1zdcA13 LEU 23 HB2 0.00 0.17 -0.00 -0.04 1.64 1.77 1zdcA13 LEU 23 HB3 0.00 -0.12 -0.09 -0.04 1.64 1.39 1zdcA13 LEU 23 HG 0.00 0.08 -0.46 -0.04 1.64 1.23 1zdcA13 LEU 23 HD13 0.01 0.05 -0.03 -0.04 0.93 0.91 1zdcA13 LEU 23 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1zdcA13 ASN 24 H 0.00 0.04 0.12 -0.55 8.53 8.14 1zdcA13 ASN 24 HA 0.00 0.27 0.78 -0.75 4.76 5.06 1zdcA13 ASN 24 HB2 0.00 0.00 0.21 -0.04 2.88 3.06 1zdcA13 ASN 24 HB3 0.00 0.10 0.10 -0.04 2.79 2.95 1zdcA13 ASN 24 HD21 0.00 0.11 0.08 -0.04 7.03 7.18 1zdcA13 ASN 24 HD22 0.00 0.05 0.06 -0.04 7.74 7.81 1zdcA13 GLU 25 H 0.00 0.18 0.15 -0.55 8.60 8.39 1zdcA13 GLU 25 HA 0.00 0.16 0.42 -0.75 4.29 4.12 1zdcA13 GLU 25 HB2 0.00 0.07 0.16 -0.04 2.09 2.28 1zdcA13 GLU 25 HB3 0.00 -0.06 0.17 -0.04 1.99 2.06 1zdcA13 GLU 25 HG2 -0.00 0.04 0.04 -0.04 2.34 2.38 1zdcA13 GLU 25 HG3 -0.00 0.04 0.02 -0.04 2.34 2.36 1zdcA13 GLU 26 H 0.00 0.08 -0.09 -0.55 8.60 8.04 1zdcA13 GLU 26 HA 0.00 0.12 0.32 -0.75 4.29 3.98 1zdcA13 GLU 26 HB2 0.00 -0.08 0.10 -0.04 2.09 2.08 1zdcA13 GLU 26 HB3 0.00 0.09 0.01 -0.04 1.99 2.05 1zdcA13 GLU 26 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 1zdcA13 GLU 26 HG3 0.00 -0.08 0.09 -0.04 2.34 2.31 1zdcA13 GLN 27 H 0.00 0.00 -0.14 -0.55 8.47 7.79 1zdcA13 GLN 27 HA 0.01 0.08 0.37 -0.75 4.36 4.06 1zdcA13 GLN 27 HB2 0.00 -0.17 0.16 -0.04 2.15 2.11 1zdcA13 GLN 27 HB3 0.01 0.15 0.06 -0.04 2.02 2.19 1zdcA13 GLN 27 HG2 0.00 0.07 0.05 -0.04 2.40 2.49 1zdcA13 GLN 27 HG3 0.00 -0.10 0.07 -0.04 2.39 2.32 1zdcA13 GLN 27 HE21 0.00 -0.19 0.09 -0.04 6.97 6.83 1zdcA13 GLN 27 HE22 0.00 0.11 0.00 -0.04 7.69 7.76 1zdcA13 ARG 28 H 0.01 0.48 -0.28 -0.55 8.46 8.11 1zdcA13 ARG 28 HA 0.01 0.10 0.43 -0.75 4.34 4.12 1zdcA13 ARG 28 HB2 0.00 0.09 -0.00 -0.04 1.90 1.95 1zdcA13 ARG 28 HB3 0.00 0.01 0.15 -0.04 1.80 1.92 1zdcA13 ARG 28 HG2 -0.00 -0.08 -0.22 -0.04 1.67 1.33 1zdcA13 ARG 28 HG3 0.00 0.07 -0.05 -0.04 1.67 1.65 1zdcA13 ARG 28 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.14 1zdcA13 ARG 28 HD3 -0.00 0.13 -0.00 -0.04 3.22 3.31 1zdcA13 ASN 29 H 0.01 0.62 0.01 -0.55 8.53 8.63 1zdcA13 ASN 29 HA 0.01 0.02 0.41 -0.75 4.76 4.44 1zdcA13 ASN 29 HB2 0.00 0.09 0.15 -0.04 2.88 3.08 1zdcA13 ASN 29 HB3 0.00 -0.04 0.03 -0.04 2.79 2.75 1zdcA13 ASN 29 HD21 -0.00 0.45 0.20 -0.04 7.03 7.64 1zdcA13 ASN 29 HD22 -0.00 -0.05 0.04 -0.04 7.74 7.68 1zdcA13 ALA 30 H 0.01 0.55 -0.21 -0.55 8.40 8.20 1zdcA13 ALA 30 HA 0.02 0.00 0.48 -0.75 4.34 4.09 1zdcA13 ALA 30 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1zdcA13 LYS 31 H 0.02 0.58 -0.14 -0.55 8.42 8.34 1zdcA13 LYS 31 HA 0.03 -0.02 0.47 -0.75 4.32 4.05 1zdcA13 LYS 31 HB2 0.02 0.02 0.15 -0.04 1.87 2.02 1zdcA13 LYS 31 HB3 0.03 0.18 0.25 -0.04 1.79 2.21 1zdcA13 LYS 31 HG2 0.03 0.05 0.01 -0.04 1.46 1.50 1zdcA13 LYS 31 HG3 0.06 -0.01 -0.18 -0.04 1.46 1.29 1zdcA13 LYS 31 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 1zdcA13 LYS 31 HD3 0.02 -0.10 0.07 -0.04 1.68 1.63 1zdcA13 LYS 31 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1zdcA13 LYS 31 HE3 0.01 0.04 0.00 -0.04 2.99 3.00 1zdcA13 ILE 32 H 0.06 0.63 -0.02 -0.55 8.25 8.37 1zdcA13 ILE 32 HA 0.28 -0.00 0.43 -0.75 4.18 4.14 1zdcA13 ILE 32 HB 0.03 0.09 0.15 -0.04 1.89 2.12 1zdcA13 ILE 32 HG12 0.04 0.23 0.04 -0.04 1.49 1.76 1zdcA13 ILE 32 HG13 -0.02 -0.04 -0.02 -0.04 1.21 1.09 1zdcA13 ILE 32 HG23 -0.11 -0.02 -0.07 -0.04 0.93 0.69 1zdcA13 ILE 32 HD13 0.10 -0.01 0.01 -0.04 0.88 0.94 1zdcA13 LYS 33 H 0.06 0.62 -0.18 -0.55 8.42 8.36 1zdcA13 LYS 33 HA 0.08 -0.01 0.39 -0.75 4.32 4.03 1zdcA13 LYS 33 HB2 0.03 0.04 0.14 -0.04 1.87 2.04 1zdcA13 LYS 33 HB3 0.03 0.11 0.19 -0.04 1.79 2.08 1zdcA13 LYS 33 HG2 0.03 -0.01 -0.14 -0.04 1.46 1.30 1zdcA13 LYS 33 HG3 0.04 -0.04 0.05 -0.04 1.46 1.47 1zdcA13 LYS 33 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1zdcA13 LYS 33 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1zdcA13 LYS 33 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1zdcA13 LYS 33 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1zdcA13 SER 34 H 0.05 0.61 -0.15 -0.55 8.46 8.43 1zdcA13 SER 34 HA 0.02 -0.01 0.43 -0.75 4.49 4.18 1zdcA13 SER 34 HB2 0.02 0.12 0.20 -0.04 3.95 4.25 1zdcA13 SER 34 HB3 0.00 -0.07 0.05 -0.04 3.93 3.87 1zdcA13 ILE 35 H 0.07 0.64 -0.05 -0.55 8.25 8.36 1zdcA13 ILE 35 HA -0.10 -0.01 0.44 -0.75 4.18 3.76 1zdcA13 ILE 35 HB 0.15 0.13 0.17 -0.04 1.89 2.30 1zdcA13 ILE 35 HG12 -0.10 -0.07 0.01 -0.04 1.49 1.28 1zdcA13 ILE 35 HG13 -0.01 0.06 0.06 -0.04 1.21 1.28 1zdcA13 ILE 35 HG23 -0.67 -0.03 -0.04 -0.04 0.93 0.15 1zdcA13 ILE 35 HD13 0.04 -0.02 -0.24 -0.04 0.88 0.62 1zdcA13 ARG 36 H 0.26 0.65 -0.10 -0.55 8.46 8.72 1zdcA13 ARG 36 HA 0.35 -0.03 0.37 -0.75 4.34 4.28 1zdcA13 ARG 36 HB2 0.42 0.04 0.11 -0.04 1.90 2.43 1zdcA13 ARG 36 HB3 0.19 0.07 0.11 -0.04 1.80 2.13 1zdcA13 ARG 36 HG2 0.28 0.02 -0.10 -0.04 1.67 1.83 1zdcA13 ARG 36 HG3 0.56 -0.04 0.05 -0.04 1.67 2.20 1zdcA13 ARG 36 HD2 0.09 -0.01 -0.04 -0.04 3.22 3.23 1zdcA13 ARG 36 HD3 0.09 -0.03 -0.02 -0.04 3.22 3.22 1zdcA13 ASP 37 H 0.06 0.55 -0.17 -0.55 8.40 8.30 1zdcA13 ASP 37 HA 0.04 0.00 0.46 -0.75 4.63 4.38 1zdcA13 ASP 37 HB2 0.03 -0.00 0.12 -0.04 2.71 2.82 1zdcA13 ASP 37 HB3 0.01 0.07 0.19 -0.04 2.70 2.93 1zdcA13 ASP 38 H -0.05 0.57 -0.07 -0.55 8.40 8.30 1zdcA13 ASP 38 HA -0.07 -0.03 0.39 -0.75 4.63 4.17 1zdcA13 ASP 38 HB2 -0.07 -0.02 0.13 -0.04 2.71 2.72 1zdcA13 ASP 38 HB3 -0.12 0.08 0.22 -0.04 2.70 2.83 1zdcA13 CYS 39 H -0.30 0.61 -0.15 -0.55 8.50 8.12 1zdcA13 CYS 39 HA -0.38 -0.01 0.24 -0.75 4.58 3.68 1zdcA13 CYS 39 HB2 -1.16 0.13 0.10 -0.04 2.97 2.01 1zdcA13 CYS 39 HB3 -1.39 -0.10 0.08 -0.04 2.97 1.52