============================================================================= 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 3.095 9.609 3.307 -99.200 -91.000 PHE 9 1.000 0.702 4.300 2.715 -99.200 -91.000 TYR 10 0.840 -8.874 -0.073 4.411 -99.200 -91.000 HIS 14 0.900 -7.148 -4.135 4.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zdcA16 PHE 6 HA 0.04 -0.12 0.19 -0.75 4.62 3.98 1zdcA16 PHE 6 HB2 0.07 -0.03 0.12 -0.04 3.15 3.27 1zdcA16 PHE 6 HB3 0.15 -0.06 0.05 -0.04 3.06 3.16 1zdcA16 PHE 6 HD2 0.14 -0.09 0.00 -0.04 7.28 7.29 1zdcA16 PHE 6 HE2 0.14 -0.01 0.03 -0.04 7.38 7.50 1zdcA16 PHE 6 HZ 0.11 0.13 0.09 -0.04 7.32 7.61 1zdcA16 ASN 7 H 0.02 0.09 0.11 -0.55 8.53 8.21 1zdcA16 ASN 7 HA 0.06 0.23 0.66 -0.75 4.76 4.95 1zdcA16 ASN 7 HB2 0.01 -0.05 0.21 -0.04 2.88 3.01 1zdcA16 ASN 7 HB3 -0.00 0.16 0.11 -0.04 2.79 3.02 1zdcA16 ASN 7 HD21 -0.04 0.19 0.10 -0.04 7.03 7.25 1zdcA16 ASN 7 HD22 -0.03 0.02 0.02 -0.04 7.74 7.70 1zdcA16 MET 8 H 0.02 0.21 0.17 -0.55 8.47 8.32 1zdcA16 MET 8 HA 0.03 0.13 0.36 -0.75 4.52 4.29 1zdcA16 MET 8 HB2 0.01 0.07 0.15 -0.04 2.15 2.34 1zdcA16 MET 8 HB3 0.01 -0.01 0.12 -0.04 2.03 2.11 1zdcA16 MET 8 HG2 -0.00 0.04 0.01 -0.04 2.63 2.64 1zdcA16 MET 8 HG3 -0.00 -0.01 -0.09 -0.04 2.56 2.41 1zdcA16 MET 8 HE3 -0.04 0.01 -0.00 -0.04 2.10 2.03 1zdcA16 GLN 9 H 0.00 0.09 -0.13 -0.55 8.47 7.89 1zdcA16 GLN 9 HA -0.00 0.10 0.43 -0.75 4.36 4.13 1zdcA16 GLN 9 HB2 -0.01 0.02 0.09 -0.04 2.15 2.21 1zdcA16 GLN 9 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.99 1zdcA16 GLN 9 HG2 -0.03 0.01 -0.17 -0.04 2.40 2.18 1zdcA16 GLN 9 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 1zdcA16 GLN 9 HE21 -0.04 -0.01 -0.07 -0.04 6.97 6.80 1zdcA16 GLN 9 HE22 -0.03 0.04 -0.03 -0.04 7.69 7.63 1zdcA16 CYS 10 H -0.01 0.08 -0.29 -0.55 8.50 7.73 1zdcA16 CYS 10 HA -0.17 0.05 0.39 -0.75 4.58 4.10 1zdcA16 CYS 10 HB2 0.06 0.05 0.08 -0.04 2.97 3.11 1zdcA16 CYS 10 HB3 -0.14 0.09 0.02 -0.04 2.97 2.91 1zdcA16 GLN 11 H 0.09 0.50 -0.19 -0.55 8.47 8.32 1zdcA16 GLN 11 HA 0.34 0.05 0.46 -0.75 4.36 4.46 1zdcA16 GLN 11 HB2 0.12 0.09 0.01 -0.04 2.15 2.33 1zdcA16 GLN 11 HB3 0.06 0.06 0.15 -0.04 2.02 2.25 1zdcA16 GLN 11 HG2 0.10 -0.01 0.01 -0.04 2.40 2.45 1zdcA16 GLN 11 HG3 0.04 -0.00 -0.03 -0.04 2.39 2.36 1zdcA16 GLN 11 HE21 0.03 -0.01 -0.07 -0.04 6.97 6.87 1zdcA16 GLN 11 HE22 -0.32 -0.01 -0.12 -0.04 7.69 7.20 1zdcA16 ARG 12 H 0.04 0.60 -0.11 -0.55 8.46 8.43 1zdcA16 ARG 12 HA 0.07 -0.01 0.39 -0.75 4.34 4.04 1zdcA16 ARG 12 HB2 0.02 0.14 0.19 -0.04 1.90 2.21 1zdcA16 ARG 12 HB3 0.05 -0.04 0.02 -0.04 1.80 1.78 1zdcA16 ARG 12 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.61 1zdcA16 ARG 12 HG3 -0.01 0.06 0.09 -0.04 1.67 1.77 1zdcA16 ARG 12 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1zdcA16 ARG 12 HD3 0.00 -0.03 -0.14 -0.04 3.22 3.02 1zdcA16 ARG 13 H 0.00 0.51 -0.18 -0.55 8.46 8.25 1zdcA16 ARG 13 HA 0.02 -0.01 0.44 -0.75 4.34 4.03 1zdcA16 ARG 13 HB2 -0.17 0.08 0.18 -0.04 1.90 1.95 1zdcA16 ARG 13 HB3 -0.10 -0.02 -0.00 -0.04 1.80 1.63 1zdcA16 ARG 13 HG2 -0.03 -0.04 0.01 -0.04 1.67 1.57 1zdcA16 ARG 13 HG3 -0.03 0.06 0.04 -0.04 1.67 1.70 1zdcA16 ARG 13 HD2 -0.05 -0.04 -0.08 -0.04 3.22 3.01 1zdcA16 ARG 13 HD3 -0.08 -0.05 -0.27 -0.04 3.22 2.77 1zdcA16 PHE 14 H 0.06 0.62 -0.09 -0.55 8.34 8.38 1zdcA16 PHE 14 HA 0.00 -0.00 0.42 -0.75 4.62 4.28 1zdcA16 PHE 14 HB2 0.04 0.11 0.20 -0.04 3.15 3.45 1zdcA16 PHE 14 HB3 -0.01 -0.05 -0.01 -0.04 3.06 2.96 1zdcA16 PHE 14 HD2 0.01 -0.05 -0.01 -0.04 7.28 7.19 1zdcA16 PHE 14 HE2 -0.01 0.06 -0.04 -0.04 7.38 7.35 1zdcA16 PHE 14 HZ -0.01 0.04 -0.12 -0.04 7.32 7.19 1zdcA16 TYR 15 H 0.31 0.62 -0.07 -0.55 8.29 8.60 1zdcA16 TYR 15 HA -0.13 -0.00 0.32 -0.75 4.56 3.99 1zdcA16 TYR 15 HB2 0.06 0.04 0.10 -0.04 3.06 3.22 1zdcA16 TYR 15 HB3 0.06 0.06 0.16 -0.04 2.98 3.22 1zdcA16 TYR 15 HD2 0.12 0.01 -0.06 -0.04 7.15 7.19 1zdcA16 TYR 15 HE2 0.15 -0.01 -0.04 -0.04 6.85 6.91 1zdcA16 GLU 16 H 0.20 0.65 -0.11 -0.55 8.60 8.80 1zdcA16 GLU 16 HA 0.07 -0.03 0.40 -0.75 4.29 3.98 1zdcA16 GLU 16 HB2 0.13 0.02 0.13 -0.04 2.09 2.33 1zdcA16 GLU 16 HB3 0.07 0.09 0.19 -0.04 1.99 2.30 1zdcA16 GLU 16 HG2 0.05 -0.03 -0.01 -0.04 2.34 2.30 1zdcA16 GLU 16 HG3 0.03 -0.00 -0.19 -0.04 2.34 2.14 1zdcA16 ALA 17 H 0.02 0.61 -0.09 -0.55 8.40 8.40 1zdcA16 ALA 17 HA -0.01 -0.06 0.35 -0.75 4.34 3.87 1zdcA16 ALA 17 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1zdcA16 LEU 18 H -0.14 0.58 -0.19 -0.55 8.37 8.07 1zdcA16 LEU 18 HA -0.11 -0.06 0.34 -0.75 4.35 3.77 1zdcA16 LEU 18 HB2 -0.25 0.11 0.11 -0.04 1.64 1.57 1zdcA16 LEU 18 HB3 -0.88 0.08 0.08 -0.04 1.64 0.88 1zdcA16 LEU 18 HG -0.17 -0.05 -0.02 -0.04 1.64 1.36 1zdcA16 LEU 18 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 1zdcA16 LEU 18 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.74 1zdcA16 HIS 19 H -0.40 0.40 -0.19 -0.55 8.41 7.67 1zdcA16 HIS 19 HA -0.09 0.03 0.44 -0.75 4.63 4.26 1zdcA16 HIS 19 HB2 -0.15 0.05 0.10 -0.04 3.26 3.22 1zdcA16 HIS 19 HB3 -0.12 -0.09 0.05 -0.04 3.20 2.99 1zdcA16 HIS 19 HD2 -1.01 -0.08 -0.10 -0.04 6.97 5.74 1zdcA16 HIS 19 HE1 -0.21 -0.05 -0.04 -0.04 7.75 7.42 1zdcA16 ASP 20 H -0.01 0.53 0.00 -0.55 8.40 8.37 1zdcA16 ASP 20 HA 0.03 -0.03 0.28 -0.75 4.63 4.15 1zdcA16 ASP 20 HB2 0.01 0.10 0.05 -0.04 2.71 2.83 1zdcA16 ASP 20 HB3 0.00 0.07 0.17 -0.04 2.70 2.90 1zdcA16 PRO 21 HA 0.01 0.20 0.42 -0.51 4.44 4.55 1zdcA16 PRO 21 HB2 0.00 -0.03 0.04 -0.04 2.28 2.25 1zdcA16 PRO 21 HB3 0.01 0.07 0.15 -0.04 2.02 2.20 1zdcA16 PRO 21 HG2 0.01 -0.04 0.07 -0.04 2.03 2.03 1zdcA16 PRO 21 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 1zdcA16 PRO 21 HD2 0.02 -0.02 0.23 -0.04 3.68 3.86 1zdcA16 PRO 21 HD3 0.02 0.30 0.26 -0.04 3.65 4.19 1zdcA16 ASN 22 H 0.01 0.07 -0.19 -0.55 8.53 7.87 1zdcA16 ASN 22 HA 0.01 0.05 0.42 -0.75 4.76 4.48 1zdcA16 ASN 22 HB2 0.01 0.00 -0.02 -0.04 2.88 2.83 1zdcA16 ASN 22 HB3 0.01 -0.01 0.03 -0.04 2.79 2.77 1zdcA16 ASN 22 HD21 0.01 -0.00 0.03 -0.04 7.03 7.03 1zdcA16 ASN 22 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1zdcA16 LEU 23 H 0.01 0.28 -0.46 -0.55 8.37 7.66 1zdcA16 LEU 23 HA 0.00 -0.05 0.73 -0.75 4.35 4.29 1zdcA16 LEU 23 HB2 0.00 0.31 0.08 -0.04 1.64 1.99 1zdcA16 LEU 23 HB3 0.00 -0.15 -0.06 -0.04 1.64 1.39 1zdcA16 LEU 23 HG 0.01 -0.06 -0.04 -0.04 1.64 1.51 1zdcA16 LEU 23 HD13 0.00 0.04 -0.03 -0.04 0.93 0.91 1zdcA16 LEU 23 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.69 1zdcA16 ASN 24 H 0.00 -0.02 0.13 -0.55 8.53 8.11 1zdcA16 ASN 24 HA 0.00 0.32 0.72 -0.75 4.76 5.05 1zdcA16 ASN 24 HB2 0.00 -0.05 0.21 -0.04 2.88 3.01 1zdcA16 ASN 24 HB3 0.00 0.16 0.10 -0.04 2.79 3.01 1zdcA16 ASN 24 HD21 0.00 0.10 0.06 -0.04 7.03 7.16 1zdcA16 ASN 24 HD22 0.00 0.01 0.05 -0.04 7.74 7.76 1zdcA16 GLU 25 H 0.00 0.19 0.15 -0.55 8.60 8.39 1zdcA16 GLU 25 HA -0.00 0.17 0.37 -0.75 4.29 4.07 1zdcA16 GLU 25 HB2 -0.00 0.05 0.08 -0.04 2.09 2.18 1zdcA16 GLU 25 HB3 -0.00 0.07 0.15 -0.04 1.99 2.17 1zdcA16 GLU 25 HG2 0.00 0.03 -0.08 -0.04 2.34 2.25 1zdcA16 GLU 25 HG3 -0.00 0.07 0.04 -0.04 2.34 2.41 1zdcA16 GLU 26 H 0.00 0.07 -0.15 -0.55 8.60 7.98 1zdcA16 GLU 26 HA 0.00 0.11 0.38 -0.75 4.29 4.04 1zdcA16 GLU 26 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 1zdcA16 GLU 26 HB3 0.00 -0.06 0.11 -0.04 1.99 2.00 1zdcA16 GLU 26 HG2 0.00 0.02 0.01 -0.04 2.34 2.33 1zdcA16 GLU 26 HG3 0.00 0.04 -0.00 -0.04 2.34 2.33 1zdcA16 GLN 27 H 0.00 0.03 -0.10 -0.55 8.47 7.86 1zdcA16 GLN 27 HA 0.01 0.05 0.35 -0.75 4.36 4.01 1zdcA16 GLN 27 HB2 0.00 -0.03 0.16 -0.04 2.15 2.24 1zdcA16 GLN 27 HB3 0.01 0.08 0.03 -0.04 2.02 2.09 1zdcA16 GLN 27 HG2 0.00 0.06 0.06 -0.04 2.40 2.48 1zdcA16 GLN 27 HG3 0.00 -0.09 0.10 -0.04 2.39 2.36 1zdcA16 GLN 27 HE21 0.00 -0.02 0.02 -0.04 6.97 6.94 1zdcA16 GLN 27 HE22 0.00 0.19 0.07 -0.04 7.69 7.91 1zdcA16 ARG 28 H 0.00 0.54 -0.31 -0.55 8.46 8.14 1zdcA16 ARG 28 HA 0.01 0.04 0.34 -0.75 4.34 3.98 1zdcA16 ARG 28 HB2 -0.00 0.13 -0.05 -0.04 1.90 1.93 1zdcA16 ARG 28 HB3 -0.00 -0.00 0.05 -0.04 1.80 1.81 1zdcA16 ARG 28 HG2 -0.01 -0.09 -0.23 -0.04 1.67 1.31 1zdcA16 ARG 28 HG3 -0.01 -0.08 -0.22 -0.04 1.67 1.32 1zdcA16 ARG 28 HD2 -0.03 -0.11 -0.01 -0.04 3.22 3.04 1zdcA16 ARG 28 HD3 -0.03 0.31 0.04 -0.04 3.22 3.49 1zdcA16 ASN 29 H 0.01 0.60 -0.01 -0.55 8.53 8.58 1zdcA16 ASN 29 HA 0.01 0.02 0.37 -0.75 4.76 4.41 1zdcA16 ASN 29 HB2 0.00 -0.04 0.09 -0.04 2.88 2.90 1zdcA16 ASN 29 HB3 0.00 0.08 0.17 -0.04 2.79 3.00 1zdcA16 ASN 29 HD21 0.00 0.34 0.10 -0.04 7.03 7.43 1zdcA16 ASN 29 HD22 0.00 -0.11 0.06 -0.04 7.74 7.65 1zdcA16 ALA 30 H 0.01 0.56 -0.15 -0.55 8.40 8.27 1zdcA16 ALA 30 HA 0.02 -0.01 0.44 -0.75 4.34 4.04 1zdcA16 ALA 30 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1zdcA16 LYS 31 H 0.02 0.58 -0.16 -0.55 8.42 8.31 1zdcA16 LYS 31 HA 0.02 -0.04 0.44 -0.75 4.32 3.99 1zdcA16 LYS 31 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 1zdcA16 LYS 31 HB3 0.03 0.17 0.23 -0.04 1.79 2.17 1zdcA16 LYS 31 HG2 0.01 -0.01 0.00 -0.04 1.46 1.43 1zdcA16 LYS 31 HG3 0.03 0.01 -0.19 -0.04 1.46 1.28 1zdcA16 LYS 31 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1zdcA16 LYS 31 HD3 0.00 -0.09 0.06 -0.04 1.68 1.61 1zdcA16 LYS 31 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.92 1zdcA16 LYS 31 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1zdcA16 ILE 32 H 0.06 0.69 -0.03 -0.55 8.25 8.41 1zdcA16 ILE 32 HA 0.27 -0.01 0.43 -0.75 4.18 4.12 1zdcA16 ILE 32 HB 0.05 0.11 0.17 -0.04 1.89 2.19 1zdcA16 ILE 32 HG12 0.05 0.20 0.01 -0.04 1.49 1.71 1zdcA16 ILE 32 HG13 0.01 -0.04 -0.04 -0.04 1.21 1.11 1zdcA16 ILE 32 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.84 1zdcA16 ILE 32 HD13 0.13 -0.01 0.02 -0.04 0.88 0.97 1zdcA16 LYS 33 H 0.07 0.63 -0.12 -0.55 8.42 8.44 1zdcA16 LYS 33 HA 0.10 -0.01 0.44 -0.75 4.32 4.10 1zdcA16 LYS 33 HB2 0.04 0.14 0.18 -0.04 1.87 2.19 1zdcA16 LYS 33 HB3 0.05 -0.06 0.03 -0.04 1.79 1.76 1zdcA16 LYS 33 HG2 0.03 0.15 0.08 -0.04 1.46 1.68 1zdcA16 LYS 33 HG3 0.03 -0.05 -0.00 -0.04 1.46 1.39 1zdcA16 LYS 33 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 1zdcA16 LYS 33 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 1zdcA16 LYS 33 HE2 0.05 -0.01 0.04 -0.04 2.99 3.02 1zdcA16 LYS 33 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.98 1zdcA16 SER 34 H 0.05 0.58 -0.15 -0.55 8.46 8.39 1zdcA16 SER 34 HA 0.03 -0.01 0.45 -0.75 4.49 4.21 1zdcA16 SER 34 HB2 0.01 0.12 0.19 -0.04 3.95 4.24 1zdcA16 SER 34 HB3 0.01 -0.08 0.05 -0.04 3.93 3.87 1zdcA16 ILE 35 H 0.04 0.65 -0.07 -0.55 8.25 8.32 1zdcA16 ILE 35 HA -0.09 -0.04 0.45 -0.75 4.18 3.75 1zdcA16 ILE 35 HB -0.16 0.14 0.14 -0.04 1.89 1.97 1zdcA16 ILE 35 HG12 -0.17 -0.09 -0.01 -0.04 1.49 1.18 1zdcA16 ILE 35 HG13 -0.06 0.06 0.05 -0.04 1.21 1.22 1zdcA16 ILE 35 HG23 -0.92 -0.02 -0.03 -0.04 0.93 -0.09 1zdcA16 ILE 35 HD13 -0.05 -0.02 -0.27 -0.04 0.88 0.49 1zdcA16 ARG 36 H 0.24 0.58 -0.14 -0.55 8.46 8.58 1zdcA16 ARG 36 HA 0.65 -0.00 0.36 -0.75 4.34 4.59 1zdcA16 ARG 36 HB2 0.28 0.08 0.11 -0.04 1.90 2.32 1zdcA16 ARG 36 HB3 0.17 0.08 0.15 -0.04 1.80 2.17 1zdcA16 ARG 36 HG2 0.09 -0.05 -0.02 -0.04 1.67 1.65 1zdcA16 ARG 36 HG3 0.22 0.01 -0.10 -0.04 1.67 1.76 1zdcA16 ARG 36 HD2 -0.04 -0.03 -0.00 -0.04 3.22 3.10 1zdcA16 ARG 36 HD3 0.09 0.02 0.04 -0.04 3.22 3.33 1zdcA16 ASP 37 H 0.12 0.54 -0.15 -0.55 8.40 8.36 1zdcA16 ASP 37 HA 0.08 0.01 0.44 -0.75 4.63 4.40 1zdcA16 ASP 37 HB2 0.05 -0.02 0.12 -0.04 2.71 2.82 1zdcA16 ASP 37 HB3 0.04 0.07 0.20 -0.04 2.70 2.97 1zdcA16 ASP 38 H 0.02 0.58 -0.01 -0.55 8.40 8.44 1zdcA16 ASP 38 HA -0.03 -0.04 0.32 -0.75 4.63 4.12 1zdcA16 ASP 38 HB2 -0.03 0.01 0.13 -0.04 2.71 2.78 1zdcA16 ASP 38 HB3 -0.05 0.02 0.20 -0.04 2.70 2.83 1zdcA16 CYS 39 H -0.05 0.60 -0.15 -0.55 8.50 8.35 1zdcA16 CYS 39 HA -0.24 0.06 0.49 -0.75 4.58 4.13 1zdcA16 CYS 39 HB2 -0.12 0.04 0.10 -0.04 2.97 2.95 1zdcA16 CYS 39 HB3 -0.30 0.03 0.08 -0.04 2.97 2.74