============================================================================= 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 3.649 9.833 3.462 -99.200 -91.000 PHE 9 1.000 0.368 4.314 2.787 -99.200 -91.000 TYR 10 0.840 -9.337 -0.080 4.140 -99.200 -91.000 HIS 14 0.900 -7.787 -4.259 4.751 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zdcA9 PHE 6 HA 0.06 0.00 0.22 -0.75 4.62 4.16 1zdcA9 PHE 6 HB2 0.02 -0.14 0.10 -0.04 3.15 3.08 1zdcA9 PHE 6 HB3 0.03 0.06 -0.03 -0.04 3.06 3.07 1zdcA9 PHE 6 HD2 0.19 -0.03 0.02 -0.04 7.28 7.42 1zdcA9 PHE 6 HE2 0.14 -0.01 0.04 -0.04 7.38 7.51 1zdcA9 PHE 6 HZ 0.07 0.06 0.05 -0.04 7.32 7.46 1zdcA9 ASN 7 H 0.16 0.18 0.18 -0.55 8.53 8.50 1zdcA9 ASN 7 HA 0.05 0.10 0.54 -0.75 4.76 4.69 1zdcA9 ASN 7 HB2 0.03 -0.13 0.18 -0.04 2.88 2.92 1zdcA9 ASN 7 HB3 0.07 0.20 -0.05 -0.04 2.79 2.97 1zdcA9 ASN 7 HD21 -0.01 0.31 -0.11 -0.04 7.03 7.18 1zdcA9 ASN 7 HD22 -0.03 -0.00 -0.02 -0.04 7.74 7.64 1zdcA9 MET 8 H 0.00 0.18 0.17 -0.55 8.47 8.27 1zdcA9 MET 8 HA -0.02 0.00 0.47 -0.75 4.52 4.21 1zdcA9 MET 8 HB2 -0.01 0.06 0.12 -0.04 2.15 2.27 1zdcA9 MET 8 HB3 -0.02 0.01 0.09 -0.04 2.03 2.07 1zdcA9 MET 8 HG2 -0.02 0.01 0.07 -0.04 2.63 2.65 1zdcA9 MET 8 HG3 -0.00 0.00 0.12 -0.04 2.56 2.64 1zdcA9 MET 8 HE3 -0.01 0.01 0.02 -0.04 2.10 2.08 1zdcA9 GLN 9 H -0.05 0.13 0.15 -0.55 8.47 8.16 1zdcA9 GLN 9 HA -0.06 0.02 0.42 -0.75 4.36 3.98 1zdcA9 GLN 9 HB2 -0.04 -0.02 -0.11 -0.04 2.15 1.94 1zdcA9 GLN 9 HB3 -0.07 0.20 0.27 -0.04 2.02 2.38 1zdcA9 GLN 9 HG2 -0.05 0.05 -0.01 -0.04 2.40 2.35 1zdcA9 GLN 9 HG3 -0.08 0.02 -0.09 -0.04 2.39 2.20 1zdcA9 GLN 9 HE21 -0.03 0.02 0.00 -0.04 6.97 6.92 1zdcA9 GLN 9 HE22 -0.02 0.02 0.02 -0.04 7.69 7.66 1zdcA9 CYS 10 H -0.12 0.58 -0.48 -0.55 8.50 7.94 1zdcA9 CYS 10 HA -0.43 0.08 0.48 -0.75 4.58 3.97 1zdcA9 CYS 10 HB2 -0.09 -0.01 0.16 -0.04 2.97 3.00 1zdcA9 CYS 10 HB3 -0.35 0.07 0.02 -0.04 2.97 2.67 1zdcA9 GLN 11 H -0.13 0.62 0.04 -0.55 8.47 8.46 1zdcA9 GLN 11 HA 0.09 0.11 0.40 -0.75 4.36 4.21 1zdcA9 GLN 11 HB2 0.08 0.02 0.01 -0.04 2.15 2.21 1zdcA9 GLN 11 HB3 0.07 0.14 0.04 -0.04 2.02 2.22 1zdcA9 GLN 11 HG2 -0.03 -0.13 0.00 -0.04 2.40 2.20 1zdcA9 GLN 11 HG3 -0.03 0.00 -0.19 -0.04 2.39 2.14 1zdcA9 GLN 11 HE21 -0.01 0.00 -0.09 -0.04 6.97 6.84 1zdcA9 GLN 11 HE22 -0.00 0.03 -0.08 -0.04 7.69 7.59 1zdcA9 ARG 12 H -0.08 -0.02 -0.42 -0.55 8.46 7.39 1zdcA9 ARG 12 HA 0.02 0.08 0.39 -0.75 4.34 4.07 1zdcA9 ARG 12 HB2 -0.03 -0.14 0.12 -0.04 1.90 1.81 1zdcA9 ARG 12 HB3 -0.04 0.15 0.13 -0.04 1.80 2.00 1zdcA9 ARG 12 HG2 0.05 0.02 -0.07 -0.04 1.67 1.64 1zdcA9 ARG 12 HG3 0.01 0.01 0.04 -0.04 1.67 1.68 1zdcA9 ARG 12 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 1zdcA9 ARG 12 HD3 -0.01 -0.05 0.03 -0.04 3.22 3.15 1zdcA9 ARG 13 H -0.11 0.58 -0.14 -0.55 8.46 8.24 1zdcA9 ARG 13 HA 0.01 0.00 0.42 -0.75 4.34 4.02 1zdcA9 ARG 13 HB2 -0.20 0.15 0.18 -0.04 1.90 1.99 1zdcA9 ARG 13 HB3 -0.03 -0.03 0.02 -0.04 1.80 1.72 1zdcA9 ARG 13 HG2 -0.02 -0.05 0.03 -0.04 1.67 1.59 1zdcA9 ARG 13 HG3 -0.06 0.02 0.09 -0.04 1.67 1.67 1zdcA9 ARG 13 HD2 -0.06 -0.01 -0.00 -0.04 3.22 3.11 1zdcA9 ARG 13 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.07 1zdcA9 PHE 14 H -0.12 0.49 -0.20 -0.55 8.34 7.97 1zdcA9 PHE 14 HA 0.02 0.03 0.48 -0.75 4.62 4.39 1zdcA9 PHE 14 HB2 0.06 0.07 0.15 -0.04 3.15 3.40 1zdcA9 PHE 14 HB3 0.04 -0.03 -0.00 -0.04 3.06 3.03 1zdcA9 PHE 14 HD2 0.06 -0.05 -0.03 -0.04 7.28 7.21 1zdcA9 PHE 14 HE2 0.15 0.05 -0.07 -0.04 7.38 7.48 1zdcA9 PHE 14 HZ 0.35 0.03 -0.10 -0.04 7.32 7.56 1zdcA9 TYR 15 H 0.28 0.57 -0.09 -0.55 8.29 8.50 1zdcA9 TYR 15 HA -0.12 0.00 0.36 -0.75 4.56 4.05 1zdcA9 TYR 15 HB2 0.06 0.01 0.12 -0.04 3.06 3.21 1zdcA9 TYR 15 HB3 0.04 0.10 0.19 -0.04 2.98 3.27 1zdcA9 TYR 15 HD2 0.11 0.01 -0.04 -0.04 7.15 7.20 1zdcA9 TYR 15 HE2 0.17 -0.01 -0.03 -0.04 6.85 6.94 1zdcA9 GLU 16 H 0.17 0.59 -0.13 -0.55 8.60 8.69 1zdcA9 GLU 16 HA 0.02 0.02 0.34 -0.75 4.29 3.92 1zdcA9 GLU 16 HB2 0.11 0.02 0.09 -0.04 2.09 2.26 1zdcA9 GLU 16 HB3 0.05 0.05 0.15 -0.04 1.99 2.20 1zdcA9 GLU 16 HG2 0.03 0.01 -0.23 -0.04 2.34 2.10 1zdcA9 GLU 16 HG3 0.05 -0.02 -0.02 -0.04 2.34 2.32 1zdcA9 ALA 17 H 0.03 0.61 -0.15 -0.55 8.40 8.34 1zdcA9 ALA 17 HA -0.00 -0.04 0.34 -0.75 4.34 3.88 1zdcA9 ALA 17 HB3 0.05 0.00 0.10 -0.04 1.41 1.52 1zdcA9 LEU 18 H -0.12 0.55 -0.22 -0.55 8.37 8.03 1zdcA9 LEU 18 HA -0.10 -0.03 0.43 -0.75 4.35 3.89 1zdcA9 LEU 18 HB2 -0.21 0.12 0.12 -0.04 1.64 1.62 1zdcA9 LEU 18 HB3 -0.87 0.08 0.09 -0.04 1.64 0.91 1zdcA9 LEU 18 HG -0.13 -0.05 -0.01 -0.04 1.64 1.41 1zdcA9 LEU 18 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.82 1zdcA9 LEU 18 HD23 -0.05 -0.02 -0.00 -0.04 0.89 0.78 1zdcA9 HIS 19 H -0.44 0.50 -0.24 -0.55 8.41 7.68 1zdcA9 HIS 19 HA -0.09 0.04 0.55 -0.75 4.63 4.38 1zdcA9 HIS 19 HB2 -0.22 0.04 0.18 -0.04 3.26 3.23 1zdcA9 HIS 19 HB3 -0.15 -0.09 0.17 -0.04 3.20 3.09 1zdcA9 HIS 19 HD2 -1.49 -0.07 -0.06 -0.04 6.97 5.30 1zdcA9 HIS 19 HE1 -0.10 -0.04 -0.05 -0.04 7.75 7.52 1zdcA9 ASP 20 H -0.01 0.44 -0.71 -0.55 8.40 7.56 1zdcA9 ASP 20 HA 0.01 0.08 0.86 -0.75 4.63 4.83 1zdcA9 ASP 20 HB2 -0.00 0.16 -0.03 -0.04 2.71 2.80 1zdcA9 ASP 20 HB3 -0.00 0.13 0.23 -0.04 2.70 3.02 1zdcA9 PRO 21 HA 0.01 0.16 0.42 -0.51 4.44 4.51 1zdcA9 PRO 21 HB2 0.00 -0.00 -0.01 -0.04 2.28 2.23 1zdcA9 PRO 21 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 1zdcA9 PRO 21 HG2 0.00 -0.03 0.05 -0.04 2.03 2.02 1zdcA9 PRO 21 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1zdcA9 PRO 21 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 1zdcA9 PRO 21 HD3 0.01 0.22 -0.14 -0.04 3.65 3.71 1zdcA9 ASN 22 H 0.01 0.10 -0.16 -0.55 8.53 7.92 1zdcA9 ASN 22 HA 0.00 0.04 0.38 -0.75 4.76 4.44 1zdcA9 ASN 22 HB2 0.01 -0.00 0.01 -0.04 2.88 2.85 1zdcA9 ASN 22 HB3 0.00 -0.01 0.03 -0.04 2.79 2.77 1zdcA9 ASN 22 HD21 0.00 0.00 0.02 -0.04 7.03 7.01 1zdcA9 ASN 22 HD22 0.00 0.01 0.01 -0.04 7.74 7.71 1zdcA9 LEU 23 H 0.00 0.17 -0.36 -0.55 8.37 7.63 1zdcA9 LEU 23 HA 0.00 -0.01 0.72 -0.75 4.35 4.31 1zdcA9 LEU 23 HB2 0.00 0.22 0.08 -0.04 1.64 1.90 1zdcA9 LEU 23 HB3 0.00 -0.14 -0.03 -0.04 1.64 1.44 1zdcA9 LEU 23 HG 0.01 -0.05 -0.06 -0.04 1.64 1.49 1zdcA9 LEU 23 HD13 0.01 0.02 -0.06 -0.04 0.93 0.85 1zdcA9 LEU 23 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.77 1zdcA9 ASN 24 H 0.00 -0.02 0.15 -0.55 8.53 8.12 1zdcA9 ASN 24 HA 0.00 0.30 0.60 -0.75 4.76 4.91 1zdcA9 ASN 24 HB2 0.00 -0.03 0.21 -0.04 2.88 3.02 1zdcA9 ASN 24 HB3 0.00 0.15 0.11 -0.04 2.79 3.01 1zdcA9 ASN 24 HD21 0.00 0.11 0.08 -0.04 7.03 7.18 1zdcA9 ASN 24 HD22 0.00 0.02 0.06 -0.04 7.74 7.78 1zdcA9 GLU 25 H -0.00 0.19 0.17 -0.55 8.60 8.41 1zdcA9 GLU 25 HA -0.00 0.16 0.40 -0.75 4.29 4.09 1zdcA9 GLU 25 HB2 -0.00 0.08 0.17 -0.04 2.09 2.29 1zdcA9 GLU 25 HB3 -0.00 -0.06 0.16 -0.04 1.99 2.05 1zdcA9 GLU 25 HG2 -0.00 -0.01 -0.18 -0.04 2.34 2.11 1zdcA9 GLU 25 HG3 -0.00 0.04 0.06 -0.04 2.34 2.39 1zdcA9 GLU 26 H 0.00 0.08 -0.10 -0.55 8.60 8.03 1zdcA9 GLU 26 HA 0.00 0.11 0.35 -0.75 4.29 4.00 1zdcA9 GLU 26 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 1zdcA9 GLU 26 HB3 0.00 0.07 0.02 -0.04 1.99 2.04 1zdcA9 GLU 26 HG2 0.00 -0.06 0.09 -0.04 2.34 2.32 1zdcA9 GLU 26 HG3 0.00 0.07 0.04 -0.04 2.34 2.40 1zdcA9 GLN 27 H 0.00 0.03 -0.14 -0.55 8.47 7.82 1zdcA9 GLN 27 HA 0.01 0.06 0.39 -0.75 4.36 4.06 1zdcA9 GLN 27 HB2 0.00 -0.06 0.13 -0.04 2.15 2.18 1zdcA9 GLN 27 HB3 0.01 0.08 0.01 -0.04 2.02 2.07 1zdcA9 GLN 27 HG2 0.00 0.05 0.05 -0.04 2.40 2.46 1zdcA9 GLN 27 HG3 0.00 -0.08 0.07 -0.04 2.39 2.34 1zdcA9 GLN 27 HE21 0.00 -0.16 0.14 -0.04 6.97 6.90 1zdcA9 GLN 27 HE22 0.00 0.18 0.12 -0.04 7.69 7.95 1zdcA9 ARG 28 H 0.00 0.56 -0.24 -0.55 8.46 8.23 1zdcA9 ARG 28 HA 0.01 0.03 0.39 -0.75 4.34 4.02 1zdcA9 ARG 28 HB2 -0.00 0.15 -0.02 -0.04 1.90 1.99 1zdcA9 ARG 28 HB3 -0.00 -0.00 0.11 -0.04 1.80 1.86 1zdcA9 ARG 28 HG2 -0.01 -0.10 -0.28 -0.04 1.67 1.24 1zdcA9 ARG 28 HG3 -0.01 0.06 -0.13 -0.04 1.67 1.56 1zdcA9 ARG 28 HD2 -0.01 -0.11 -0.04 -0.04 3.22 3.02 1zdcA9 ARG 28 HD3 -0.03 -0.06 -0.03 -0.04 3.22 3.06 1zdcA9 ASN 29 H -0.00 0.64 -0.04 -0.55 8.53 8.59 1zdcA9 ASN 29 HA -0.01 0.01 0.37 -0.75 4.76 4.37 1zdcA9 ASN 29 HB2 -0.00 0.06 0.17 -0.04 2.88 3.07 1zdcA9 ASN 29 HB3 -0.00 -0.05 0.04 -0.04 2.79 2.73 1zdcA9 ASN 29 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 1zdcA9 ASN 29 HD22 -0.01 -0.05 -0.00 -0.04 7.74 7.64 1zdcA9 ALA 30 H 0.01 0.57 -0.17 -0.55 8.40 8.25 1zdcA9 ALA 30 HA 0.01 -0.00 0.45 -0.75 4.34 4.05 1zdcA9 ALA 30 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1zdcA9 LYS 31 H 0.02 0.62 -0.10 -0.55 8.42 8.40 1zdcA9 LYS 31 HA 0.03 -0.03 0.43 -0.75 4.32 3.99 1zdcA9 LYS 31 HB2 0.02 -0.00 0.14 -0.04 1.87 1.98 1zdcA9 LYS 31 HB3 0.03 0.17 0.23 -0.04 1.79 2.18 1zdcA9 LYS 31 HG2 0.03 -0.01 -0.00 -0.04 1.46 1.44 1zdcA9 LYS 31 HG3 0.06 0.02 -0.18 -0.04 1.46 1.32 1zdcA9 LYS 31 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1zdcA9 LYS 31 HD3 0.03 -0.08 0.07 -0.04 1.68 1.66 1zdcA9 LYS 31 HE2 0.02 0.00 0.03 -0.04 2.99 2.99 1zdcA9 LYS 31 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1zdcA9 ILE 32 H 0.04 0.69 -0.04 -0.55 8.25 8.39 1zdcA9 ILE 32 HA 0.19 -0.02 0.39 -0.75 4.18 3.99 1zdcA9 ILE 32 HB 0.00 0.12 0.17 -0.04 1.89 2.14 1zdcA9 ILE 32 HG12 0.03 0.15 0.02 -0.04 1.49 1.66 1zdcA9 ILE 32 HG13 -0.02 -0.04 -0.07 -0.04 1.21 1.04 1zdcA9 ILE 32 HG23 -0.13 -0.02 -0.09 -0.04 0.93 0.65 1zdcA9 ILE 32 HD13 0.06 -0.01 0.02 -0.04 0.88 0.91 1zdcA9 LYS 33 H 0.03 0.62 -0.13 -0.55 8.42 8.38 1zdcA9 LYS 33 HA 0.04 -0.01 0.39 -0.75 4.32 3.99 1zdcA9 LYS 33 HB2 0.02 0.13 0.21 -0.04 1.87 2.19 1zdcA9 LYS 33 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 1zdcA9 LYS 33 HG2 0.01 -0.05 0.04 -0.04 1.46 1.41 1zdcA9 LYS 33 HG3 0.00 0.11 0.09 -0.04 1.46 1.63 1zdcA9 LYS 33 HD2 0.01 -0.00 -0.08 -0.04 1.69 1.58 1zdcA9 LYS 33 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1zdcA9 LYS 33 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.88 1zdcA9 LYS 33 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1zdcA9 SER 34 H 0.04 0.64 -0.06 -0.55 8.46 8.53 1zdcA9 SER 34 HA 0.02 -0.02 0.41 -0.75 4.49 4.15 1zdcA9 SER 34 HB2 0.03 0.12 0.20 -0.04 3.95 4.26 1zdcA9 SER 34 HB3 0.01 -0.07 0.05 -0.04 3.93 3.88 1zdcA9 ILE 35 H 0.09 0.66 -0.07 -0.55 8.25 8.38 1zdcA9 ILE 35 HA -0.01 -0.03 0.41 -0.75 4.18 3.81 1zdcA9 ILE 35 HB 0.32 0.14 0.14 -0.04 1.89 2.46 1zdcA9 ILE 35 HG12 -0.02 -0.07 0.01 -0.04 1.49 1.37 1zdcA9 ILE 35 HG13 0.05 0.05 0.07 -0.04 1.21 1.33 1zdcA9 ILE 35 HG23 -0.25 -0.02 -0.04 -0.04 0.93 0.58 1zdcA9 ILE 35 HD13 0.09 -0.02 -0.20 -0.04 0.88 0.71 1zdcA9 ARG 36 H 0.24 0.65 -0.09 -0.55 8.46 8.71 1zdcA9 ARG 36 HA 0.38 -0.03 0.42 -0.75 4.34 4.35 1zdcA9 ARG 36 HB2 0.12 0.13 0.17 -0.04 1.90 2.28 1zdcA9 ARG 36 HB3 0.23 -0.05 -0.00 -0.04 1.80 1.93 1zdcA9 ARG 36 HG2 0.19 -0.05 0.02 -0.04 1.67 1.79 1zdcA9 ARG 36 HG3 0.11 0.12 0.04 -0.04 1.67 1.90 1zdcA9 ARG 36 HD2 -0.20 -0.05 -0.06 -0.04 3.22 2.86 1zdcA9 ARG 36 HD3 -0.02 -0.02 -0.16 -0.04 3.22 2.98 1zdcA9 ASP 37 H 0.05 0.51 -0.23 -0.55 8.40 8.18 1zdcA9 ASP 37 HA 0.02 0.01 0.44 -0.75 4.63 4.34 1zdcA9 ASP 37 HB2 0.01 0.09 0.17 -0.04 2.71 2.94 1zdcA9 ASP 37 HB3 0.00 -0.07 0.03 -0.04 2.70 2.62 1zdcA9 ASP 38 H -0.04 0.54 -0.02 -0.55 8.40 8.34 1zdcA9 ASP 38 HA -0.07 -0.02 0.42 -0.75 4.63 4.21 1zdcA9 ASP 38 HB2 -0.09 0.08 0.18 -0.04 2.71 2.84 1zdcA9 ASP 38 HB3 -0.08 -0.08 0.02 -0.04 2.70 2.52 1zdcA9 CYS 39 H -0.25 0.62 -0.16 -0.55 8.50 8.15 1zdcA9 CYS 39 HA -0.33 -0.00 0.23 -0.75 4.58 3.73 1zdcA9 CYS 39 HB2 -0.92 0.13 0.09 -0.04 2.97 2.23 1zdcA9 CYS 39 HB3 -0.91 -0.09 0.06 -0.04 2.97 1.99