============================================================================= 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 1.514 8.168 4.974 -99.200 -91.000 PHE 9 1.000 0.662 4.156 2.886 -99.200 -91.000 TYR 10 0.840 -9.364 -0.046 3.896 -99.200 -91.000 HIS 14 0.900 -7.452 -4.068 4.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zdcA10 PHE 6 HA 0.07 -0.07 0.18 -0.75 4.62 4.04 1zdcA10 PHE 6 HB2 0.09 0.04 -0.07 -0.04 3.15 3.17 1zdcA10 PHE 6 HB3 0.16 -0.19 -0.01 -0.04 3.06 2.98 1zdcA10 PHE 6 HD2 0.05 -0.02 -0.00 -0.04 7.28 7.26 1zdcA10 PHE 6 HE2 -0.05 0.04 0.00 -0.04 7.38 7.33 1zdcA10 PHE 6 HZ 0.08 0.03 -0.00 -0.04 7.32 7.39 1zdcA10 ASN 7 H 0.22 -0.12 0.12 -0.55 8.53 8.21 1zdcA10 ASN 7 HA 0.09 0.15 0.67 -0.75 4.76 4.92 1zdcA10 ASN 7 HB2 0.04 -0.00 0.03 -0.04 2.88 2.90 1zdcA10 ASN 7 HB3 0.05 0.19 -0.19 -0.04 2.79 2.80 1zdcA10 ASN 7 HD21 0.08 0.06 -0.22 -0.04 7.03 6.92 1zdcA10 ASN 7 HD22 0.07 0.04 -0.01 -0.04 7.74 7.80 1zdcA10 MET 8 H 0.10 0.02 0.17 -0.55 8.47 8.21 1zdcA10 MET 8 HA 0.03 0.23 0.48 -0.75 4.52 4.51 1zdcA10 MET 8 HB2 0.02 -0.02 0.22 -0.04 2.15 2.33 1zdcA10 MET 8 HB3 0.04 0.11 0.13 -0.04 2.03 2.27 1zdcA10 MET 8 HG2 0.08 -0.06 0.11 -0.04 2.63 2.71 1zdcA10 MET 8 HG3 0.01 -0.20 0.03 -0.04 2.56 2.36 1zdcA10 MET 8 HE3 0.06 0.02 0.04 -0.04 2.10 2.18 1zdcA10 GLN 9 H 0.00 0.22 0.16 -0.55 8.47 8.31 1zdcA10 GLN 9 HA -0.01 0.09 0.38 -0.75 4.36 4.06 1zdcA10 GLN 9 HB2 -0.04 0.04 0.07 -0.04 2.15 2.19 1zdcA10 GLN 9 HB3 -0.02 0.06 0.15 -0.04 2.02 2.17 1zdcA10 GLN 9 HG2 -0.02 -0.04 0.10 -0.04 2.40 2.39 1zdcA10 GLN 9 HG3 -0.06 0.03 -0.12 -0.04 2.39 2.20 1zdcA10 GLN 9 HE21 -0.01 -0.03 0.04 -0.04 6.97 6.93 1zdcA10 GLN 9 HE22 -0.02 0.04 0.01 -0.04 7.69 7.68 1zdcA10 CYS 10 H -0.04 0.05 -0.48 -0.55 8.50 7.48 1zdcA10 CYS 10 HA -0.33 0.07 0.35 -0.75 4.58 3.91 1zdcA10 CYS 10 HB2 0.01 -0.08 0.00 -0.04 2.97 2.86 1zdcA10 CYS 10 HB3 -0.41 0.10 -0.04 -0.04 2.97 2.59 1zdcA10 GLN 11 H 0.05 0.44 -0.26 -0.55 8.47 8.15 1zdcA10 GLN 11 HA 0.25 0.06 0.33 -0.75 4.36 4.25 1zdcA10 GLN 11 HB2 0.06 0.10 0.00 -0.04 2.15 2.26 1zdcA10 GLN 11 HB3 0.08 0.01 -0.06 -0.04 2.02 2.01 1zdcA10 GLN 11 HG2 0.23 0.02 -0.12 -0.04 2.40 2.49 1zdcA10 GLN 11 HG3 0.18 -0.17 -0.16 -0.04 2.39 2.20 1zdcA10 GLN 11 HE21 0.17 0.04 -0.28 -0.04 6.97 6.85 1zdcA10 GLN 11 HE22 0.08 0.01 -0.06 -0.04 7.69 7.68 1zdcA10 ARG 12 H 0.01 0.21 -0.19 -0.55 8.46 7.94 1zdcA10 ARG 12 HA 0.06 0.05 0.39 -0.75 4.34 4.09 1zdcA10 ARG 12 HB2 -0.00 0.10 0.15 -0.04 1.90 2.11 1zdcA10 ARG 12 HB3 0.03 0.00 0.02 -0.04 1.80 1.81 1zdcA10 ARG 12 HG2 -0.00 0.00 0.02 -0.04 1.67 1.65 1zdcA10 ARG 12 HG3 -0.02 0.02 0.01 -0.04 1.67 1.64 1zdcA10 ARG 12 HD2 0.00 -0.07 -0.06 -0.04 3.22 3.05 1zdcA10 ARG 12 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 1zdcA10 ARG 13 H -0.06 0.55 -0.10 -0.55 8.46 8.31 1zdcA10 ARG 13 HA -0.04 0.02 0.41 -0.75 4.34 3.97 1zdcA10 ARG 13 HB2 -0.30 0.09 0.13 -0.04 1.90 1.77 1zdcA10 ARG 13 HB3 -0.21 -0.01 -0.01 -0.04 1.80 1.53 1zdcA10 ARG 13 HG2 -0.08 -0.01 -0.01 -0.04 1.67 1.53 1zdcA10 ARG 13 HG3 -0.08 0.04 -0.01 -0.04 1.67 1.58 1zdcA10 ARG 13 HD2 -0.09 -0.02 -0.10 -0.04 3.22 2.97 1zdcA10 ARG 13 HD3 -0.15 -0.09 -0.34 -0.04 3.22 2.60 1zdcA10 PHE 14 H -0.06 0.62 -0.13 -0.55 8.34 8.21 1zdcA10 PHE 14 HA -0.09 0.00 0.43 -0.75 4.62 4.21 1zdcA10 PHE 14 HB2 -0.08 0.12 0.16 -0.04 3.15 3.31 1zdcA10 PHE 14 HB3 -0.08 -0.03 -0.03 -0.04 3.06 2.88 1zdcA10 PHE 14 HD2 -0.26 -0.05 -0.11 -0.04 7.28 6.82 1zdcA10 PHE 14 HE2 -1.18 0.04 -0.05 -0.04 7.38 6.15 1zdcA10 PHE 14 HZ -0.57 0.01 -0.10 -0.04 7.32 6.62 1zdcA10 TYR 15 H 0.24 0.55 -0.11 -0.55 8.29 8.42 1zdcA10 TYR 15 HA -0.14 -0.00 0.37 -0.75 4.56 4.03 1zdcA10 TYR 15 HB2 0.04 0.03 0.12 -0.04 3.06 3.22 1zdcA10 TYR 15 HB3 0.03 0.09 0.19 -0.04 2.98 3.26 1zdcA10 TYR 15 HD2 0.12 0.01 -0.03 -0.04 7.15 7.21 1zdcA10 TYR 15 HE2 0.15 -0.01 -0.02 -0.04 6.85 6.93 1zdcA10 GLU 16 H 0.14 0.59 -0.13 -0.55 8.60 8.66 1zdcA10 GLU 16 HA -0.02 0.03 0.37 -0.75 4.29 3.91 1zdcA10 GLU 16 HB2 0.08 0.01 0.10 -0.04 2.09 2.24 1zdcA10 GLU 16 HB3 0.01 0.06 0.14 -0.04 1.99 2.16 1zdcA10 GLU 16 HG2 0.02 -0.00 -0.00 -0.04 2.34 2.32 1zdcA10 GLU 16 HG3 0.02 -0.05 -0.03 -0.04 2.34 2.23 1zdcA10 ALA 17 H -0.03 0.60 -0.14 -0.55 8.40 8.28 1zdcA10 ALA 17 HA -0.04 -0.05 0.27 -0.75 4.34 3.77 1zdcA10 ALA 17 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 1zdcA10 LEU 18 H -0.15 0.59 -0.25 -0.55 8.37 8.01 1zdcA10 LEU 18 HA -0.10 -0.04 0.44 -0.75 4.35 3.90 1zdcA10 LEU 18 HB2 -0.22 0.11 0.11 -0.04 1.64 1.60 1zdcA10 LEU 18 HB3 -0.86 0.08 0.12 -0.04 1.64 0.94 1zdcA10 LEU 18 HG -0.14 -0.04 -0.01 -0.04 1.64 1.41 1zdcA10 LEU 18 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1zdcA10 LEU 18 HD23 -0.05 -0.02 0.00 -0.04 0.89 0.78 1zdcA10 HIS 19 H -0.50 0.52 -0.16 -0.55 8.41 7.72 1zdcA10 HIS 19 HA -0.09 0.02 0.50 -0.75 4.63 4.30 1zdcA10 HIS 19 HB2 -0.25 0.04 0.22 -0.04 3.26 3.24 1zdcA10 HIS 19 HB3 -0.16 -0.09 0.17 -0.04 3.20 3.07 1zdcA10 HIS 19 HD2 -1.57 -0.06 -0.05 -0.04 6.97 5.24 1zdcA10 HIS 19 HE1 -0.09 -0.04 -0.04 -0.04 7.75 7.55 1zdcA10 ASP 20 H -0.02 0.47 -0.59 -0.55 8.40 7.70 1zdcA10 ASP 20 HA -0.00 0.08 0.82 -0.75 4.63 4.78 1zdcA10 ASP 20 HB2 -0.03 0.16 -0.08 -0.04 2.71 2.73 1zdcA10 ASP 20 HB3 -0.02 0.10 0.19 -0.04 2.70 2.93 1zdcA10 PRO 21 HA 0.00 0.15 0.49 -0.51 4.44 4.57 1zdcA10 PRO 21 HB2 -0.00 0.01 0.01 -0.04 2.28 2.25 1zdcA10 PRO 21 HB3 0.00 0.02 0.07 -0.04 2.02 2.06 1zdcA10 PRO 21 HG2 -0.00 -0.01 0.02 -0.04 2.03 2.00 1zdcA10 PRO 21 HG3 -0.00 0.04 0.02 -0.04 2.03 2.04 1zdcA10 PRO 21 HD2 0.00 0.13 0.19 -0.04 3.68 3.97 1zdcA10 PRO 21 HD3 0.01 0.15 -0.24 -0.04 3.65 3.53 1zdcA10 ASN 22 H -0.00 0.09 -0.20 -0.55 8.53 7.87 1zdcA10 ASN 22 HA -0.00 0.05 0.41 -0.75 4.76 4.46 1zdcA10 ASN 22 HB2 -0.00 -0.01 0.01 -0.04 2.88 2.83 1zdcA10 ASN 22 HB3 -0.00 -0.01 0.03 -0.04 2.79 2.76 1zdcA10 ASN 22 HD21 -0.00 0.00 0.02 -0.04 7.03 7.01 1zdcA10 ASN 22 HD22 -0.00 0.01 0.00 -0.04 7.74 7.71 1zdcA10 LEU 23 H -0.01 0.14 -0.33 -0.55 8.37 7.63 1zdcA10 LEU 23 HA -0.00 0.04 0.70 -0.75 4.35 4.33 1zdcA10 LEU 23 HB2 -0.01 0.20 0.02 -0.04 1.64 1.81 1zdcA10 LEU 23 HB3 -0.01 -0.15 0.04 -0.04 1.64 1.48 1zdcA10 LEU 23 HG -0.01 -0.04 -0.08 -0.04 1.64 1.48 1zdcA10 LEU 23 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.77 1zdcA10 LEU 23 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 1zdcA10 ASN 24 H -0.00 -0.01 0.16 -0.55 8.53 8.13 1zdcA10 ASN 24 HA -0.00 0.30 0.76 -0.75 4.76 5.06 1zdcA10 ASN 24 HB2 -0.00 -0.04 0.21 -0.04 2.88 3.01 1zdcA10 ASN 24 HB3 -0.00 0.14 0.12 -0.04 2.79 3.01 1zdcA10 ASN 24 HD21 -0.00 0.10 0.07 -0.04 7.03 7.16 1zdcA10 ASN 24 HD22 -0.00 0.02 0.05 -0.04 7.74 7.78 1zdcA10 GLU 25 H -0.00 0.21 0.17 -0.55 8.60 8.43 1zdcA10 GLU 25 HA -0.00 0.17 0.35 -0.75 4.29 4.05 1zdcA10 GLU 25 HB2 0.00 0.08 0.15 -0.04 2.09 2.28 1zdcA10 GLU 25 HB3 0.00 -0.02 0.11 -0.04 1.99 2.04 1zdcA10 GLU 25 HG2 0.00 0.04 0.03 -0.04 2.34 2.36 1zdcA10 GLU 25 HG3 0.00 -0.02 -0.04 -0.04 2.34 2.24 1zdcA10 GLU 26 H -0.00 0.06 -0.20 -0.55 8.60 7.91 1zdcA10 GLU 26 HA 0.00 0.12 0.42 -0.75 4.29 4.08 1zdcA10 GLU 26 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 1zdcA10 GLU 26 HB3 -0.00 -0.08 0.12 -0.04 1.99 1.98 1zdcA10 GLU 26 HG2 -0.00 0.02 -0.20 -0.04 2.34 2.12 1zdcA10 GLU 26 HG3 0.00 0.03 0.01 -0.04 2.34 2.34 1zdcA10 GLN 27 H -0.00 0.06 -0.06 -0.55 8.47 7.92 1zdcA10 GLN 27 HA -0.00 0.08 0.41 -0.75 4.36 4.09 1zdcA10 GLN 27 HB2 -0.00 -0.08 0.15 -0.04 2.15 2.17 1zdcA10 GLN 27 HB3 -0.01 0.07 0.01 -0.04 2.02 2.05 1zdcA10 GLN 27 HG2 -0.00 0.05 0.05 -0.04 2.40 2.45 1zdcA10 GLN 27 HG3 -0.00 0.04 0.04 -0.04 2.39 2.43 1zdcA10 GLN 27 HE21 -0.00 -0.02 0.07 -0.04 6.97 6.98 1zdcA10 GLN 27 HE22 -0.00 0.03 0.02 -0.04 7.69 7.69 1zdcA10 ARG 28 H -0.00 0.48 -0.26 -0.55 8.46 8.12 1zdcA10 ARG 28 HA -0.01 0.05 0.44 -0.75 4.34 4.07 1zdcA10 ARG 28 HB2 -0.01 0.09 -0.01 -0.04 1.90 1.93 1zdcA10 ARG 28 HB3 -0.00 -0.06 0.08 -0.04 1.80 1.78 1zdcA10 ARG 28 HG2 -0.01 -0.10 -0.21 -0.04 1.67 1.31 1zdcA10 ARG 28 HG3 -0.02 0.06 0.01 -0.04 1.67 1.68 1zdcA10 ARG 28 HD2 -0.03 0.05 0.12 -0.04 3.22 3.32 1zdcA10 ARG 28 HD3 -0.02 0.11 0.07 -0.04 3.22 3.34 1zdcA10 ASN 29 H 0.00 0.62 -0.06 -0.55 8.53 8.55 1zdcA10 ASN 29 HA 0.01 0.03 0.42 -0.75 4.76 4.47 1zdcA10 ASN 29 HB2 0.01 -0.05 0.10 -0.04 2.88 2.90 1zdcA10 ASN 29 HB3 0.01 0.09 0.18 -0.04 2.79 3.02 1zdcA10 ASN 29 HD21 0.00 0.27 0.12 -0.04 7.03 7.38 1zdcA10 ASN 29 HD22 0.00 -0.11 0.09 -0.04 7.74 7.68 1zdcA10 ALA 30 H 0.00 0.49 -0.18 -0.55 8.40 8.17 1zdcA10 ALA 30 HA 0.01 0.00 0.47 -0.75 4.34 4.07 1zdcA10 ALA 30 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1zdcA10 LYS 31 H -0.00 0.52 -0.25 -0.55 8.42 8.14 1zdcA10 LYS 31 HA -0.03 -0.03 0.43 -0.75 4.32 3.95 1zdcA10 LYS 31 HB2 -0.02 0.16 0.21 -0.04 1.87 2.18 1zdcA10 LYS 31 HB3 -0.02 0.09 0.13 -0.04 1.79 1.96 1zdcA10 LYS 31 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.39 1zdcA10 LYS 31 HG3 -0.03 0.01 0.01 -0.04 1.46 1.41 1zdcA10 LYS 31 HD2 -0.07 0.04 -0.16 -0.04 1.69 1.47 1zdcA10 LYS 31 HD3 -0.07 -0.09 0.05 -0.04 1.68 1.53 1zdcA10 LYS 31 HE2 -0.09 -0.05 -0.03 -0.04 2.99 2.77 1zdcA10 LYS 31 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1zdcA10 ILE 32 H 0.02 0.58 -0.05 -0.55 8.25 8.26 1zdcA10 ILE 32 HA 0.12 -0.02 0.42 -0.75 4.18 3.95 1zdcA10 ILE 32 HB 0.06 0.13 0.19 -0.04 1.89 2.22 1zdcA10 ILE 32 HG12 0.04 0.19 0.01 -0.04 1.49 1.68 1zdcA10 ILE 32 HG13 0.03 -0.03 -0.04 -0.04 1.21 1.13 1zdcA10 ILE 32 HG23 0.14 -0.02 -0.08 -0.04 0.93 0.93 1zdcA10 ILE 32 HD13 0.12 -0.02 -0.03 -0.04 0.88 0.91 1zdcA10 LYS 33 H 0.04 0.63 -0.14 -0.55 8.42 8.39 1zdcA10 LYS 33 HA 0.07 -0.01 0.39 -0.75 4.32 4.03 1zdcA10 LYS 33 HB2 0.02 0.13 0.18 -0.04 1.87 2.17 1zdcA10 LYS 33 HB3 0.03 -0.05 0.02 -0.04 1.79 1.75 1zdcA10 LYS 33 HG2 0.04 -0.05 0.02 -0.04 1.46 1.44 1zdcA10 LYS 33 HG3 0.04 0.09 0.06 -0.04 1.46 1.61 1zdcA10 LYS 33 HD2 0.02 -0.00 -0.14 -0.04 1.69 1.52 1zdcA10 LYS 33 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1zdcA10 LYS 33 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1zdcA10 LYS 33 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 1zdcA10 SER 34 H -0.00 0.58 -0.16 -0.55 8.46 8.33 1zdcA10 SER 34 HA -0.02 0.00 0.45 -0.75 4.49 4.17 1zdcA10 SER 34 HB2 -0.05 0.13 0.19 -0.04 3.95 4.18 1zdcA10 SER 34 HB3 -0.04 -0.07 0.05 -0.04 3.93 3.82 1zdcA10 ILE 35 H -0.11 0.64 -0.06 -0.55 8.25 8.17 1zdcA10 ILE 35 HA -0.25 -0.03 0.42 -0.75 4.18 3.56 1zdcA10 ILE 35 HB -0.68 0.16 0.14 -0.04 1.89 1.47 1zdcA10 ILE 35 HG12 -0.33 -0.10 -0.02 -0.04 1.49 1.00 1zdcA10 ILE 35 HG13 -0.21 0.13 0.05 -0.04 1.21 1.13 1zdcA10 ILE 35 HG23 -1.27 -0.02 -0.05 -0.04 0.93 -0.46 1zdcA10 ILE 35 HD13 -0.28 -0.01 -0.30 -0.04 0.88 0.25 1zdcA10 ARG 36 H 0.02 0.62 -0.11 -0.55 8.46 8.44 1zdcA10 ARG 36 HA 0.25 -0.04 0.40 -0.75 4.34 4.19 1zdcA10 ARG 36 HB2 0.35 0.00 0.09 -0.04 1.90 2.30 1zdcA10 ARG 36 HB3 0.15 0.11 0.12 -0.04 1.80 2.13 1zdcA10 ARG 36 HG2 0.18 0.02 -0.11 -0.04 1.67 1.72 1zdcA10 ARG 36 HG3 0.40 -0.04 0.06 -0.04 1.67 2.04 1zdcA10 ARG 36 HD2 0.15 -0.02 -0.02 -0.04 3.22 3.29 1zdcA10 ARG 36 HD3 0.18 -0.02 -0.02 -0.04 3.22 3.32 1zdcA10 ASP 37 H 0.02 0.42 -0.32 -0.55 8.40 7.98 1zdcA10 ASP 37 HA 0.05 0.02 0.50 -0.75 4.63 4.45 1zdcA10 ASP 37 HB2 0.02 0.00 0.10 -0.04 2.71 2.80 1zdcA10 ASP 37 HB3 0.00 0.09 0.19 -0.04 2.70 2.94 1zdcA10 ASP 38 H -0.03 0.55 -0.04 -0.55 8.40 8.34 1zdcA10 ASP 38 HA -0.01 -0.01 0.40 -0.75 4.63 4.26 1zdcA10 ASP 38 HB2 -0.10 0.06 0.21 -0.04 2.71 2.84 1zdcA10 ASP 38 HB3 -0.05 -0.10 0.02 -0.04 2.70 2.54 1zdcA10 CYS 39 H -0.02 0.61 -0.11 -0.55 8.50 8.43 1zdcA10 CYS 39 HA 0.06 -0.01 0.32 -0.75 4.58 4.20 1zdcA10 CYS 39 HB2 0.02 0.14 0.07 -0.04 2.97 3.17 1zdcA10 CYS 39 HB3 0.38 0.05 0.06 -0.04 2.97 3.43