============================================================================= 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 3.614 10.223 2.408 -99.200 -91.000 PHE 9 1.000 0.631 4.204 2.821 -99.200 -91.000 TYR 10 0.840 -9.005 -0.297 4.451 -99.200 -91.000 HIS 14 0.900 -7.158 -4.377 4.797 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zdcA12 PHE 6 HA 0.04 0.02 0.22 -0.75 4.62 4.15 1zdcA12 PHE 6 HB2 0.01 -0.18 0.10 -0.04 3.15 3.04 1zdcA12 PHE 6 HB3 0.01 0.04 -0.02 -0.04 3.06 3.06 1zdcA12 PHE 6 HD2 0.12 -0.02 0.02 -0.04 7.28 7.36 1zdcA12 PHE 6 HE2 0.15 0.01 0.04 -0.04 7.38 7.53 1zdcA12 PHE 6 HZ 0.07 0.07 0.04 -0.04 7.32 7.47 1zdcA12 ASN 7 H 0.18 0.18 0.17 -0.55 8.53 8.51 1zdcA12 ASN 7 HA 0.06 0.19 0.54 -0.75 4.76 4.80 1zdcA12 ASN 7 HB2 0.03 -0.05 0.19 -0.04 2.88 3.01 1zdcA12 ASN 7 HB3 0.07 0.22 -0.19 -0.04 2.79 2.85 1zdcA12 ASN 7 HD21 0.07 0.10 -0.11 -0.04 7.03 7.05 1zdcA12 ASN 7 HD22 -0.05 0.02 -0.01 -0.04 7.74 7.67 1zdcA12 MET 8 H 0.02 0.23 0.15 -0.55 8.47 8.32 1zdcA12 MET 8 HA 0.00 0.10 0.37 -0.75 4.52 4.24 1zdcA12 MET 8 HB2 -0.01 -0.03 0.14 -0.04 2.15 2.22 1zdcA12 MET 8 HB3 -0.01 0.06 0.03 -0.04 2.03 2.07 1zdcA12 MET 8 HG2 -0.00 0.04 0.08 -0.04 2.63 2.71 1zdcA12 MET 8 HG3 0.01 -0.01 0.13 -0.04 2.56 2.65 1zdcA12 MET 8 HE3 -0.00 0.00 0.04 -0.04 2.10 2.10 1zdcA12 GLN 9 H -0.02 0.09 -0.21 -0.55 8.47 7.78 1zdcA12 GLN 9 HA -0.04 0.11 0.39 -0.75 4.36 4.06 1zdcA12 GLN 9 HB2 -0.06 -0.01 0.08 -0.04 2.15 2.12 1zdcA12 GLN 9 HB3 -0.06 0.07 0.01 -0.04 2.02 1.99 1zdcA12 GLN 9 HG2 -0.02 -0.07 0.04 -0.04 2.40 2.31 1zdcA12 GLN 9 HG3 -0.03 0.08 0.01 -0.04 2.39 2.41 1zdcA12 GLN 9 HE21 -0.02 -0.17 -0.17 -0.04 6.97 6.57 1zdcA12 GLN 9 HE22 -0.02 0.06 -0.08 -0.04 7.69 7.62 1zdcA12 CYS 10 H -0.09 0.09 -0.04 -0.55 8.50 7.90 1zdcA12 CYS 10 HA -0.39 0.07 0.43 -0.75 4.58 3.93 1zdcA12 CYS 10 HB2 -0.08 -0.06 0.15 -0.04 2.97 2.93 1zdcA12 CYS 10 HB3 -0.46 0.08 -0.01 -0.04 2.97 2.54 1zdcA12 GLN 11 H -0.03 0.50 -0.22 -0.55 8.47 8.17 1zdcA12 GLN 11 HA 0.27 0.06 0.46 -0.75 4.36 4.39 1zdcA12 GLN 11 HB2 0.03 0.06 0.08 -0.04 2.15 2.28 1zdcA12 GLN 11 HB3 0.08 -0.03 -0.03 -0.04 2.02 2.00 1zdcA12 GLN 11 HG2 0.19 -0.00 -0.01 -0.04 2.40 2.53 1zdcA12 GLN 11 HG3 0.14 0.05 -0.01 -0.04 2.39 2.53 1zdcA12 GLN 11 HE21 0.04 -0.02 -0.70 -0.04 6.97 6.25 1zdcA12 GLN 11 HE22 0.03 -0.02 -0.18 -0.04 7.69 7.48 1zdcA12 ARG 12 H -0.02 0.57 0.00 -0.55 8.46 8.47 1zdcA12 ARG 12 HA 0.07 0.01 0.45 -0.75 4.34 4.11 1zdcA12 ARG 12 HB2 0.03 -0.04 0.10 -0.04 1.90 1.95 1zdcA12 ARG 12 HB3 -0.01 0.02 0.16 -0.04 1.80 1.93 1zdcA12 ARG 12 HG2 -0.03 0.17 0.27 -0.04 1.67 2.04 1zdcA12 ARG 12 HG3 -0.00 -0.02 -0.11 -0.04 1.67 1.50 1zdcA12 ARG 12 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.10 1zdcA12 ARG 12 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1zdcA12 ARG 13 H -0.09 0.52 -0.23 -0.55 8.46 8.11 1zdcA12 ARG 13 HA -0.01 0.01 0.53 -0.75 4.34 4.11 1zdcA12 ARG 13 HB2 -0.27 0.08 0.16 -0.04 1.90 1.84 1zdcA12 ARG 13 HB3 -0.12 -0.03 0.01 -0.04 1.80 1.62 1zdcA12 ARG 13 HG2 -0.06 -0.04 0.01 -0.04 1.67 1.55 1zdcA12 ARG 13 HG3 -0.07 0.03 0.03 -0.04 1.67 1.63 1zdcA12 ARG 13 HD2 -0.08 -0.05 -0.08 -0.04 3.22 2.97 1zdcA12 ARG 13 HD3 -0.15 -0.05 -0.34 -0.04 3.22 2.63 1zdcA12 PHE 14 H -0.12 0.59 -0.09 -0.55 8.34 8.17 1zdcA12 PHE 14 HA 0.00 -0.00 0.49 -0.75 4.62 4.36 1zdcA12 PHE 14 HB2 0.06 0.12 0.20 -0.04 3.15 3.50 1zdcA12 PHE 14 HB3 0.03 -0.06 0.03 -0.04 3.06 3.02 1zdcA12 PHE 14 HD2 0.05 -0.05 0.03 -0.04 7.28 7.27 1zdcA12 PHE 14 HE2 0.14 0.04 -0.01 -0.04 7.38 7.50 1zdcA12 PHE 14 HZ 0.31 -0.00 -0.06 -0.04 7.32 7.52 1zdcA12 TYR 15 H 0.28 0.56 -0.07 -0.55 8.29 8.51 1zdcA12 TYR 15 HA -0.12 0.01 0.36 -0.75 4.56 4.05 1zdcA12 TYR 15 HB2 0.07 0.03 0.10 -0.04 3.06 3.22 1zdcA12 TYR 15 HB3 0.04 0.08 0.17 -0.04 2.98 3.23 1zdcA12 TYR 15 HD2 0.12 0.02 -0.05 -0.04 7.15 7.20 1zdcA12 TYR 15 HE2 0.16 -0.01 -0.03 -0.04 6.85 6.93 1zdcA12 GLU 16 H 0.15 0.59 -0.16 -0.55 8.60 8.63 1zdcA12 GLU 16 HA 0.01 -0.01 0.41 -0.75 4.29 3.94 1zdcA12 GLU 16 HB2 0.09 0.05 0.15 -0.04 2.09 2.34 1zdcA12 GLU 16 HB3 0.03 0.09 0.21 -0.04 1.99 2.28 1zdcA12 GLU 16 HG2 0.02 -0.01 -0.17 -0.04 2.34 2.13 1zdcA12 GLU 16 HG3 0.04 -0.04 0.03 -0.04 2.34 2.33 1zdcA12 ALA 17 H 0.01 0.61 -0.11 -0.55 8.40 8.36 1zdcA12 ALA 17 HA -0.01 -0.05 0.34 -0.75 4.34 3.86 1zdcA12 ALA 17 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 1zdcA12 LEU 18 H -0.16 0.57 -0.14 -0.55 8.37 8.10 1zdcA12 LEU 18 HA -0.09 -0.04 0.39 -0.75 4.35 3.85 1zdcA12 LEU 18 HB2 -0.69 0.19 0.13 -0.04 1.64 1.23 1zdcA12 LEU 18 HB3 -0.26 -0.07 -0.01 -0.04 1.64 1.26 1zdcA12 LEU 18 HG -0.08 0.05 0.05 -0.04 1.64 1.62 1zdcA12 LEU 18 HD13 -0.06 -0.03 -0.09 -0.04 0.93 0.71 1zdcA12 LEU 18 HD23 -0.04 -0.03 0.00 -0.04 0.89 0.78 1zdcA12 HIS 19 H -0.35 0.36 -0.30 -0.55 8.41 7.58 1zdcA12 HIS 19 HA -0.08 0.06 0.52 -0.75 4.63 4.37 1zdcA12 HIS 19 HB2 -0.17 0.05 0.08 -0.04 3.26 3.18 1zdcA12 HIS 19 HB3 -0.13 -0.10 0.07 -0.04 3.20 3.00 1zdcA12 HIS 19 HD2 -1.22 -0.08 -0.08 -0.04 6.97 5.54 1zdcA12 HIS 19 HE1 -0.15 -0.05 -0.05 -0.04 7.75 7.46 1zdcA12 ASP 20 H -0.02 0.44 0.01 -0.55 8.40 8.28 1zdcA12 ASP 20 HA 0.02 -0.01 0.35 -0.75 4.63 4.24 1zdcA12 ASP 20 HB2 0.00 0.10 0.04 -0.04 2.71 2.81 1zdcA12 ASP 20 HB3 -0.00 0.03 0.14 -0.04 2.70 2.83 1zdcA12 PRO 21 HA 0.01 0.19 0.35 -0.51 4.44 4.47 1zdcA12 PRO 21 HB2 0.00 -0.01 0.01 -0.04 2.28 2.24 1zdcA12 PRO 21 HB3 0.01 0.07 0.13 -0.04 2.02 2.18 1zdcA12 PRO 21 HG2 0.01 -0.05 0.10 -0.04 2.03 2.05 1zdcA12 PRO 21 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 1zdcA12 PRO 21 HD2 0.01 0.00 0.25 -0.04 3.68 3.90 1zdcA12 PRO 21 HD3 0.01 0.27 0.29 -0.04 3.65 4.19 1zdcA12 ASN 22 H 0.01 0.09 -0.12 -0.55 8.53 7.96 1zdcA12 ASN 22 HA 0.00 0.05 0.37 -0.75 4.76 4.43 1zdcA12 ASN 22 HB2 0.00 0.01 -0.03 -0.04 2.88 2.82 1zdcA12 ASN 22 HB3 0.00 -0.01 0.05 -0.04 2.79 2.79 1zdcA12 ASN 22 HD21 0.01 0.00 0.03 -0.04 7.03 7.03 1zdcA12 ASN 22 HD22 0.01 0.02 0.03 -0.04 7.74 7.75 1zdcA12 LEU 23 H 0.00 0.20 -0.49 -0.55 8.37 7.54 1zdcA12 LEU 23 HA 0.00 -0.06 0.66 -0.75 4.35 4.20 1zdcA12 LEU 23 HB2 0.00 0.30 0.06 -0.04 1.64 1.96 1zdcA12 LEU 23 HB3 0.00 -0.12 -0.14 -0.04 1.64 1.34 1zdcA12 LEU 23 HG 0.00 -0.08 -0.06 -0.04 1.64 1.46 1zdcA12 LEU 23 HD13 0.00 0.05 -0.02 -0.04 0.93 0.92 1zdcA12 LEU 23 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.69 1zdcA12 ASN 24 H 0.00 -0.02 0.12 -0.55 8.53 8.09 1zdcA12 ASN 24 HA 0.00 0.32 0.71 -0.75 4.76 5.05 1zdcA12 ASN 24 HB2 0.00 -0.02 0.21 -0.04 2.88 3.04 1zdcA12 ASN 24 HB3 0.00 0.15 0.10 -0.04 2.79 3.00 1zdcA12 ASN 24 HD21 0.00 0.11 0.08 -0.04 7.03 7.19 1zdcA12 ASN 24 HD22 0.00 0.01 0.07 -0.04 7.74 7.78 1zdcA12 GLU 25 H 0.00 0.18 0.15 -0.55 8.60 8.38 1zdcA12 GLU 25 HA 0.00 0.18 0.42 -0.75 4.29 4.13 1zdcA12 GLU 25 HB2 0.00 0.08 0.15 -0.04 2.09 2.28 1zdcA12 GLU 25 HB3 0.00 -0.07 0.17 -0.04 1.99 2.05 1zdcA12 GLU 25 HG2 -0.00 0.03 0.01 -0.04 2.34 2.34 1zdcA12 GLU 25 HG3 -0.00 -0.02 -0.16 -0.04 2.34 2.12 1zdcA12 GLU 26 H 0.00 0.09 -0.05 -0.55 8.60 8.10 1zdcA12 GLU 26 HA 0.00 0.11 0.35 -0.75 4.29 3.99 1zdcA12 GLU 26 HB2 0.00 -0.07 0.11 -0.04 2.09 2.09 1zdcA12 GLU 26 HB3 0.00 0.08 0.01 -0.04 1.99 2.04 1zdcA12 GLU 26 HG2 0.00 0.06 0.04 -0.04 2.34 2.40 1zdcA12 GLU 26 HG3 0.00 -0.07 0.10 -0.04 2.34 2.33 1zdcA12 GLN 27 H 0.00 0.03 -0.16 -0.55 8.47 7.79 1zdcA12 GLN 27 HA 0.01 0.06 0.36 -0.75 4.36 4.03 1zdcA12 GLN 27 HB2 0.00 -0.06 0.13 -0.04 2.15 2.18 1zdcA12 GLN 27 HB3 0.00 0.08 0.02 -0.04 2.02 2.09 1zdcA12 GLN 27 HG2 0.00 0.06 0.05 -0.04 2.40 2.47 1zdcA12 GLN 27 HG3 0.00 -0.09 0.08 -0.04 2.39 2.34 1zdcA12 GLN 27 HE21 0.00 -0.04 0.01 -0.04 6.97 6.90 1zdcA12 GLN 27 HE22 0.00 0.27 0.08 -0.04 7.69 8.01 1zdcA12 ARG 28 H 0.00 0.47 -0.39 -0.55 8.46 8.00 1zdcA12 ARG 28 HA 0.01 0.03 0.37 -0.75 4.34 4.00 1zdcA12 ARG 28 HB2 -0.00 0.20 -0.02 -0.04 1.90 2.03 1zdcA12 ARG 28 HB3 -0.00 -0.01 0.13 -0.04 1.80 1.88 1zdcA12 ARG 28 HG2 -0.01 -0.06 -0.23 -0.04 1.67 1.33 1zdcA12 ARG 28 HG3 -0.02 0.16 -0.07 -0.04 1.67 1.70 1zdcA12 ARG 28 HD2 -0.00 -0.09 -0.48 -0.04 3.22 2.60 1zdcA12 ARG 28 HD3 -0.02 -0.02 -0.14 -0.04 3.22 2.99 1zdcA12 ASN 29 H 0.00 0.64 0.02 -0.55 8.53 8.64 1zdcA12 ASN 29 HA 0.01 0.01 0.41 -0.75 4.76 4.43 1zdcA12 ASN 29 HB2 0.00 0.08 0.16 -0.04 2.88 3.09 1zdcA12 ASN 29 HB3 0.00 -0.04 0.02 -0.04 2.79 2.74 1zdcA12 ASN 29 HD21 -0.00 0.43 0.10 -0.04 7.03 7.52 1zdcA12 ASN 29 HD22 -0.00 -0.06 0.03 -0.04 7.74 7.66 1zdcA12 ALA 30 H 0.01 0.53 -0.21 -0.55 8.40 8.19 1zdcA12 ALA 30 HA 0.02 0.00 0.45 -0.75 4.34 4.06 1zdcA12 ALA 30 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1zdcA12 LYS 31 H 0.02 0.59 -0.14 -0.55 8.42 8.34 1zdcA12 LYS 31 HA 0.02 -0.02 0.45 -0.75 4.32 4.02 1zdcA12 LYS 31 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 1zdcA12 LYS 31 HB3 0.03 0.16 0.25 -0.04 1.79 2.19 1zdcA12 LYS 31 HG2 0.02 -0.00 0.01 -0.04 1.46 1.44 1zdcA12 LYS 31 HG3 0.04 0.01 -0.17 -0.04 1.46 1.30 1zdcA12 LYS 31 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1zdcA12 LYS 31 HD3 0.01 -0.07 0.05 -0.04 1.68 1.63 1zdcA12 LYS 31 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1zdcA12 LYS 31 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1zdcA12 ILE 32 H 0.06 0.71 -0.00 -0.55 8.25 8.46 1zdcA12 ILE 32 HA 0.27 -0.02 0.44 -0.75 4.18 4.12 1zdcA12 ILE 32 HB 0.04 0.12 0.18 -0.04 1.89 2.18 1zdcA12 ILE 32 HG12 0.05 0.19 0.03 -0.04 1.49 1.71 1zdcA12 ILE 32 HG13 -0.00 -0.03 -0.03 -0.04 1.21 1.10 1zdcA12 ILE 32 HG23 -0.05 -0.02 -0.07 -0.04 0.93 0.75 1zdcA12 ILE 32 HD13 0.11 -0.01 0.05 -0.04 0.88 0.99 1zdcA12 LYS 33 H 0.05 0.61 -0.17 -0.55 8.42 8.36 1zdcA12 LYS 33 HA 0.07 -0.02 0.39 -0.75 4.32 4.01 1zdcA12 LYS 33 HB2 0.03 0.05 0.14 -0.04 1.87 2.05 1zdcA12 LYS 33 HB3 0.03 0.14 0.18 -0.04 1.79 2.10 1zdcA12 LYS 33 HG2 0.03 -0.01 -0.13 -0.04 1.46 1.31 1zdcA12 LYS 33 HG3 0.03 -0.04 0.04 -0.04 1.46 1.46 1zdcA12 LYS 33 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 1zdcA12 LYS 33 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1zdcA12 LYS 33 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 1zdcA12 LYS 33 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1zdcA12 SER 34 H 0.04 0.59 -0.11 -0.55 8.46 8.44 1zdcA12 SER 34 HA 0.01 -0.00 0.43 -0.75 4.49 4.17 1zdcA12 SER 34 HB2 0.01 0.13 0.18 -0.04 3.95 4.22 1zdcA12 SER 34 HB3 -0.00 -0.07 0.05 -0.04 3.93 3.86 1zdcA12 ILE 35 H 0.07 0.59 -0.14 -0.55 8.25 8.21 1zdcA12 ILE 35 HA -0.10 -0.01 0.44 -0.75 4.18 3.76 1zdcA12 ILE 35 HB 0.16 0.13 0.18 -0.04 1.89 2.32 1zdcA12 ILE 35 HG12 -0.11 -0.09 -0.02 -0.04 1.49 1.24 1zdcA12 ILE 35 HG13 -0.01 0.09 0.03 -0.04 1.21 1.27 1zdcA12 ILE 35 HG23 -0.67 -0.02 -0.04 -0.04 0.93 0.15 1zdcA12 ILE 35 HD13 0.03 -0.03 -0.29 -0.04 0.88 0.55 1zdcA12 ARG 36 H 0.28 0.64 0.03 -0.55 8.46 8.85 1zdcA12 ARG 36 HA 0.22 -0.01 0.45 -0.75 4.34 4.25 1zdcA12 ARG 36 HB2 0.43 -0.03 0.05 -0.04 1.90 2.31 1zdcA12 ARG 36 HB3 0.48 -0.02 0.10 -0.04 1.80 2.32 1zdcA12 ARG 36 HG2 0.16 0.17 0.19 -0.04 1.67 2.15 1zdcA12 ARG 36 HG3 0.14 0.04 -0.07 -0.04 1.67 1.73 1zdcA12 ARG 36 HD2 0.07 -0.04 -0.02 -0.04 3.22 3.18 1zdcA12 ARG 36 HD3 0.11 -0.03 -0.03 -0.04 3.22 3.23 1zdcA12 ASP 37 H 0.05 0.49 -0.21 -0.55 8.40 8.18 1zdcA12 ASP 37 HA 0.01 -0.00 0.46 -0.75 4.63 4.35 1zdcA12 ASP 37 HB2 0.02 0.00 0.11 -0.04 2.71 2.80 1zdcA12 ASP 37 HB3 -0.00 0.08 0.17 -0.04 2.70 2.90 1zdcA12 ASP 38 H -0.08 0.48 -0.20 -0.55 8.40 8.05 1zdcA12 ASP 38 HA -0.09 -0.02 0.36 -0.75 4.63 4.13 1zdcA12 ASP 38 HB2 -0.08 0.03 0.14 -0.04 2.71 2.76 1zdcA12 ASP 38 HB3 -0.15 0.08 0.24 -0.04 2.70 2.84 1zdcA12 CYS 39 H -0.38 0.49 -0.08 -0.55 8.50 7.97 1zdcA12 CYS 39 HA -0.30 0.03 0.32 -0.75 4.58 3.87 1zdcA12 CYS 39 HB2 -1.33 0.12 0.10 -0.04 2.97 1.82 1zdcA12 CYS 39 HB3 -0.86 -0.04 0.07 -0.04 2.97 2.10