============================================================================= 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 1.780 8.655 4.569 -99.200 -91.000 PHE 9 1.000 0.302 4.472 2.676 -99.200 -91.000 TYR 10 0.840 -9.262 -0.092 4.359 -99.200 -91.000 HIS 14 0.900 -7.182 -4.073 5.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zdcA14 PHE 6 HA 0.08 -0.08 0.25 -0.75 4.62 4.11 1zdcA14 PHE 6 HB2 0.11 -0.02 0.09 -0.04 3.15 3.30 1zdcA14 PHE 6 HB3 0.23 -0.07 -0.06 -0.04 3.06 3.11 1zdcA14 PHE 6 HD2 0.10 0.03 0.02 -0.04 7.28 7.39 1zdcA14 PHE 6 HE2 -0.06 0.03 0.02 -0.04 7.38 7.33 1zdcA14 PHE 6 HZ -0.03 0.02 0.01 -0.04 7.32 7.29 1zdcA14 ASN 7 H 0.14 0.10 0.11 -0.55 8.53 8.33 1zdcA14 ASN 7 HA 0.07 0.20 0.54 -0.75 4.76 4.82 1zdcA14 ASN 7 HB2 0.03 -0.03 0.20 -0.04 2.88 3.04 1zdcA14 ASN 7 HB3 0.05 0.15 0.14 -0.04 2.79 3.09 1zdcA14 ASN 7 HD21 0.04 0.15 0.10 -0.04 7.03 7.29 1zdcA14 ASN 7 HD22 -0.01 0.03 0.01 -0.04 7.74 7.73 1zdcA14 MET 8 H 0.02 0.20 0.17 -0.55 8.47 8.31 1zdcA14 MET 8 HA 0.02 0.12 0.36 -0.75 4.52 4.27 1zdcA14 MET 8 HB2 -0.00 0.05 0.07 -0.04 2.15 2.23 1zdcA14 MET 8 HB3 0.01 0.06 0.16 -0.04 2.03 2.22 1zdcA14 MET 8 HG2 0.00 -0.07 0.14 -0.04 2.63 2.66 1zdcA14 MET 8 HG3 -0.01 0.03 -0.05 -0.04 2.56 2.49 1zdcA14 MET 8 HE3 0.00 0.01 0.05 -0.04 2.10 2.12 1zdcA14 GLN 9 H -0.02 0.09 -0.19 -0.55 8.47 7.81 1zdcA14 GLN 9 HA -0.05 0.10 0.40 -0.75 4.36 4.06 1zdcA14 GLN 9 HB2 -0.05 -0.01 0.04 -0.04 2.15 2.09 1zdcA14 GLN 9 HB3 -0.06 0.07 -0.01 -0.04 2.02 1.98 1zdcA14 GLN 9 HG2 -0.02 -0.07 0.05 -0.04 2.40 2.31 1zdcA14 GLN 9 HG3 -0.03 0.07 0.01 -0.04 2.39 2.40 1zdcA14 GLN 9 HE21 -0.03 0.03 -0.01 -0.04 6.97 6.92 1zdcA14 GLN 9 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.64 1zdcA14 CYS 10 H -0.07 0.09 -0.28 -0.55 8.50 7.69 1zdcA14 CYS 10 HA -0.46 0.07 0.42 -0.75 4.58 3.85 1zdcA14 CYS 10 HB2 -0.02 0.08 0.03 -0.04 2.97 3.02 1zdcA14 CYS 10 HB3 -0.44 0.07 -0.02 -0.04 2.97 2.53 1zdcA14 GLN 11 H -0.01 0.56 -0.20 -0.55 8.47 8.28 1zdcA14 GLN 11 HA 0.24 0.04 0.37 -0.75 4.36 4.25 1zdcA14 GLN 11 HB2 0.03 0.05 0.13 -0.04 2.15 2.32 1zdcA14 GLN 11 HB3 0.06 -0.03 -0.02 -0.04 2.02 1.99 1zdcA14 GLN 11 HG2 0.18 -0.02 -0.02 -0.04 2.40 2.50 1zdcA14 GLN 11 HG3 0.16 0.15 -0.14 -0.04 2.39 2.52 1zdcA14 GLN 11 HE21 0.12 0.60 -0.03 -0.04 6.97 7.61 1zdcA14 GLN 11 HE22 0.06 -0.11 -0.05 -0.04 7.69 7.55 1zdcA14 ARG 12 H -0.03 0.61 -0.09 -0.55 8.46 8.40 1zdcA14 ARG 12 HA 0.05 -0.00 0.39 -0.75 4.34 4.02 1zdcA14 ARG 12 HB2 -0.04 0.09 0.16 -0.04 1.90 2.07 1zdcA14 ARG 12 HB3 0.01 -0.04 0.01 -0.04 1.80 1.74 1zdcA14 ARG 12 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 1zdcA14 ARG 12 HG3 -0.02 0.05 0.10 -0.04 1.67 1.75 1zdcA14 ARG 12 HD2 -0.02 -0.03 -0.18 -0.04 3.22 2.94 1zdcA14 ARG 12 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1zdcA14 ARG 13 H -0.16 0.52 -0.27 -0.55 8.46 7.99 1zdcA14 ARG 13 HA -0.11 -0.02 0.41 -0.75 4.34 3.87 1zdcA14 ARG 13 HB2 -0.49 0.12 0.23 -0.04 1.90 1.72 1zdcA14 ARG 13 HB3 -0.35 -0.05 -0.01 -0.04 1.80 1.35 1zdcA14 ARG 13 HG2 -0.13 -0.05 0.04 -0.04 1.67 1.49 1zdcA14 ARG 13 HG3 -0.20 -0.05 -0.08 -0.04 1.67 1.30 1zdcA14 ARG 13 HD2 -0.10 -0.03 -0.02 -0.04 3.22 3.03 1zdcA14 ARG 13 HD3 -0.16 -0.00 -0.02 -0.04 3.22 2.99 1zdcA14 PHE 14 H -0.40 0.65 -0.06 -0.55 8.34 7.98 1zdcA14 PHE 14 HA -0.08 -0.00 0.42 -0.75 4.62 4.20 1zdcA14 PHE 14 HB2 -0.04 0.09 0.15 -0.04 3.15 3.32 1zdcA14 PHE 14 HB3 -0.06 -0.05 0.01 -0.04 3.06 2.93 1zdcA14 PHE 14 HD2 -0.14 -0.05 -0.04 -0.04 7.28 7.01 1zdcA14 PHE 14 HE2 -0.79 -0.00 -0.10 -0.04 7.38 6.44 1zdcA14 PHE 14 HZ -0.96 0.03 -0.10 -0.04 7.32 6.24 1zdcA14 TYR 15 H 0.22 0.58 -0.09 -0.55 8.29 8.45 1zdcA14 TYR 15 HA -0.17 -0.01 0.33 -0.75 4.56 3.95 1zdcA14 TYR 15 HB2 0.04 0.03 0.10 -0.04 3.06 3.19 1zdcA14 TYR 15 HB3 0.01 0.07 0.15 -0.04 2.98 3.18 1zdcA14 TYR 15 HD2 0.11 0.01 -0.04 -0.04 7.15 7.19 1zdcA14 TYR 15 HE2 0.16 -0.01 -0.02 -0.04 6.85 6.94 1zdcA14 GLU 16 H 0.10 0.64 -0.12 -0.55 8.60 8.67 1zdcA14 GLU 16 HA -0.04 0.01 0.36 -0.75 4.29 3.87 1zdcA14 GLU 16 HB2 0.06 0.01 0.11 -0.04 2.09 2.22 1zdcA14 GLU 16 HB3 -0.01 0.06 0.15 -0.04 1.99 2.14 1zdcA14 GLU 16 HG2 -0.01 0.00 -0.23 -0.04 2.34 2.06 1zdcA14 GLU 16 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.29 1zdcA14 ALA 17 H -0.05 0.60 -0.11 -0.55 8.40 8.30 1zdcA14 ALA 17 HA -0.04 -0.04 0.29 -0.75 4.34 3.80 1zdcA14 ALA 17 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 1zdcA14 LEU 18 H -0.15 0.62 -0.19 -0.55 8.37 8.10 1zdcA14 LEU 18 HA -0.09 -0.04 0.48 -0.75 4.35 3.95 1zdcA14 LEU 18 HB2 -0.60 0.16 0.16 -0.04 1.64 1.31 1zdcA14 LEU 18 HB3 -0.28 -0.08 -0.01 -0.04 1.64 1.22 1zdcA14 LEU 18 HG -0.05 0.08 0.04 -0.04 1.64 1.67 1zdcA14 LEU 18 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.70 1zdcA14 LEU 18 HD23 -0.03 -0.03 -0.00 -0.04 0.89 0.78 1zdcA14 HIS 19 H -0.47 0.52 -0.19 -0.55 8.41 7.73 1zdcA14 HIS 19 HA -0.09 0.02 0.47 -0.75 4.63 4.27 1zdcA14 HIS 19 HB2 -0.26 0.06 0.22 -0.04 3.26 3.24 1zdcA14 HIS 19 HB3 -0.17 -0.09 0.16 -0.04 3.20 3.05 1zdcA14 HIS 19 HD2 -1.61 -0.06 -0.03 -0.04 6.97 5.22 1zdcA14 HIS 19 HE1 -0.07 -0.04 -0.04 -0.04 7.75 7.55 1zdcA14 ASP 20 H -0.01 0.51 -0.55 -0.55 8.40 7.80 1zdcA14 ASP 20 HA -0.00 0.09 0.84 -0.75 4.63 4.81 1zdcA14 ASP 20 HB2 -0.02 0.19 -0.08 -0.04 2.71 2.75 1zdcA14 ASP 20 HB3 -0.02 0.15 0.18 -0.04 2.70 2.97 1zdcA14 PRO 21 HA 0.00 0.15 0.44 -0.51 4.44 4.52 1zdcA14 PRO 21 HB2 -0.00 0.00 -0.01 -0.04 2.28 2.24 1zdcA14 PRO 21 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 1zdcA14 PRO 21 HG2 -0.00 -0.02 0.06 -0.04 2.03 2.03 1zdcA14 PRO 21 HG3 -0.00 0.05 0.04 -0.04 2.03 2.07 1zdcA14 PRO 21 HD2 -0.00 0.09 0.22 -0.04 3.68 3.95 1zdcA14 PRO 21 HD3 0.00 0.21 -0.08 -0.04 3.65 3.74 1zdcA14 ASN 22 H -0.00 0.11 -0.12 -0.55 8.53 7.97 1zdcA14 ASN 22 HA -0.00 0.04 0.39 -0.75 4.76 4.44 1zdcA14 ASN 22 HB2 -0.00 0.01 0.00 -0.04 2.88 2.85 1zdcA14 ASN 22 HB3 -0.00 -0.01 0.03 -0.04 2.79 2.77 1zdcA14 ASN 22 HD21 -0.00 0.00 0.02 -0.04 7.03 7.01 1zdcA14 ASN 22 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 1zdcA14 LEU 23 H -0.01 0.15 -0.43 -0.55 8.37 7.54 1zdcA14 LEU 23 HA -0.00 -0.02 0.68 -0.75 4.35 4.26 1zdcA14 LEU 23 HB2 -0.01 0.19 0.10 -0.04 1.64 1.88 1zdcA14 LEU 23 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.51 1zdcA14 LEU 23 HG -0.01 0.06 -0.03 -0.04 1.64 1.61 1zdcA14 LEU 23 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1zdcA14 LEU 23 HD23 -0.01 -0.00 -0.17 -0.04 0.89 0.67 1zdcA14 ASN 24 H -0.00 0.00 0.16 -0.55 8.53 8.15 1zdcA14 ASN 24 HA -0.00 0.29 0.65 -0.75 4.76 4.95 1zdcA14 ASN 24 HB2 -0.00 -0.01 0.19 -0.04 2.88 3.02 1zdcA14 ASN 24 HB3 -0.00 0.14 0.11 -0.04 2.79 3.00 1zdcA14 ASN 24 HD21 -0.00 0.11 0.07 -0.04 7.03 7.16 1zdcA14 ASN 24 HD22 -0.00 0.02 0.05 -0.04 7.74 7.77 1zdcA14 GLU 25 H -0.00 0.20 0.17 -0.55 8.60 8.43 1zdcA14 GLU 25 HA -0.00 0.16 0.34 -0.75 4.29 4.04 1zdcA14 GLU 25 HB2 0.00 0.05 0.09 -0.04 2.09 2.19 1zdcA14 GLU 25 HB3 0.00 0.08 0.17 -0.04 1.99 2.19 1zdcA14 GLU 25 HG2 0.00 -0.09 0.14 -0.04 2.34 2.35 1zdcA14 GLU 25 HG3 0.00 0.02 -0.05 -0.04 2.34 2.27 1zdcA14 GLU 26 H -0.00 0.06 -0.21 -0.55 8.60 7.91 1zdcA14 GLU 26 HA 0.00 0.12 0.37 -0.75 4.29 4.02 1zdcA14 GLU 26 HB2 -0.00 -0.08 0.12 -0.04 2.09 2.09 1zdcA14 GLU 26 HB3 0.00 0.07 0.02 -0.04 1.99 2.04 1zdcA14 GLU 26 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1zdcA14 GLU 26 HG3 0.00 -0.06 0.07 -0.04 2.34 2.30 1zdcA14 GLN 27 H -0.00 0.07 -0.04 -0.55 8.47 7.95 1zdcA14 GLN 27 HA -0.00 0.07 0.38 -0.75 4.36 4.05 1zdcA14 GLN 27 HB2 -0.00 -0.02 0.13 -0.04 2.15 2.21 1zdcA14 GLN 27 HB3 -0.00 0.06 0.05 -0.04 2.02 2.08 1zdcA14 GLN 27 HG2 -0.00 -0.08 0.09 -0.04 2.40 2.36 1zdcA14 GLN 27 HG3 -0.00 0.06 0.06 -0.04 2.39 2.47 1zdcA14 GLN 27 HE21 -0.00 0.03 0.02 -0.04 6.97 6.97 1zdcA14 GLN 27 HE22 -0.00 0.02 0.00 -0.04 7.69 7.67 1zdcA14 ARG 28 H -0.00 0.53 -0.24 -0.55 8.46 8.19 1zdcA14 ARG 28 HA -0.01 0.04 0.43 -0.75 4.34 4.05 1zdcA14 ARG 28 HB2 -0.01 0.07 -0.08 -0.04 1.90 1.84 1zdcA14 ARG 28 HB3 -0.00 -0.03 0.02 -0.04 1.80 1.74 1zdcA14 ARG 28 HG2 -0.01 -0.10 -0.20 -0.04 1.67 1.33 1zdcA14 ARG 28 HG3 -0.01 -0.00 -0.08 -0.04 1.67 1.54 1zdcA14 ARG 28 HD2 -0.02 0.00 0.14 -0.04 3.22 3.30 1zdcA14 ARG 28 HD3 -0.02 0.16 0.11 -0.04 3.22 3.44 1zdcA14 ASN 29 H 0.00 0.60 -0.07 -0.55 8.53 8.51 1zdcA14 ASN 29 HA 0.01 0.01 0.39 -0.75 4.76 4.42 1zdcA14 ASN 29 HB2 0.00 0.09 0.20 -0.04 2.88 3.13 1zdcA14 ASN 29 HB3 0.00 -0.06 0.05 -0.04 2.79 2.74 1zdcA14 ASN 29 HD21 0.00 -0.05 -0.00 -0.04 7.03 6.94 1zdcA14 ASN 29 HD22 0.00 -0.06 0.02 -0.04 7.74 7.66 1zdcA14 ALA 30 H 0.00 0.55 -0.15 -0.55 8.40 8.26 1zdcA14 ALA 30 HA 0.01 0.01 0.46 -0.75 4.34 4.06 1zdcA14 ALA 30 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1zdcA14 LYS 31 H 0.00 0.56 -0.20 -0.55 8.42 8.23 1zdcA14 LYS 31 HA -0.00 -0.02 0.45 -0.75 4.32 4.00 1zdcA14 LYS 31 HB2 -0.01 0.11 0.17 -0.04 1.87 2.11 1zdcA14 LYS 31 HB3 -0.00 0.12 0.16 -0.04 1.79 2.03 1zdcA14 LYS 31 HG2 -0.02 -0.08 -0.00 -0.04 1.46 1.31 1zdcA14 LYS 31 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 1zdcA14 LYS 31 HD2 -0.03 0.03 -0.05 -0.04 1.69 1.60 1zdcA14 LYS 31 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.53 1zdcA14 LYS 31 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1zdcA14 LYS 31 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1zdcA14 ILE 32 H 0.02 0.69 -0.02 -0.55 8.25 8.39 1zdcA14 ILE 32 HA 0.13 -0.01 0.38 -0.75 4.18 3.92 1zdcA14 ILE 32 HB 0.03 0.10 0.16 -0.04 1.89 2.15 1zdcA14 ILE 32 HG12 0.03 0.15 0.01 -0.04 1.49 1.64 1zdcA14 ILE 32 HG13 0.02 -0.03 -0.08 -0.04 1.21 1.08 1zdcA14 ILE 32 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.82 1zdcA14 ILE 32 HD13 0.11 -0.02 -0.01 -0.04 0.88 0.93 1zdcA14 LYS 33 H 0.03 0.61 -0.21 -0.55 8.42 8.30 1zdcA14 LYS 33 HA 0.05 0.00 0.41 -0.75 4.32 4.03 1zdcA14 LYS 33 HB2 0.02 0.04 0.12 -0.04 1.87 2.01 1zdcA14 LYS 33 HB3 0.02 0.13 0.18 -0.04 1.79 2.07 1zdcA14 LYS 33 HG2 0.02 -0.01 -0.15 -0.04 1.46 1.28 1zdcA14 LYS 33 HG3 0.03 -0.03 0.04 -0.04 1.46 1.45 1zdcA14 LYS 33 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.62 1zdcA14 LYS 33 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 1zdcA14 LYS 33 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 1zdcA14 LYS 33 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1zdcA14 SER 34 H 0.02 0.56 -0.11 -0.55 8.46 8.39 1zdcA14 SER 34 HA 0.02 -0.00 0.43 -0.75 4.49 4.18 1zdcA14 SER 34 HB2 0.01 0.04 0.15 -0.04 3.95 4.11 1zdcA14 SER 34 HB3 -0.00 0.10 0.20 -0.04 3.93 4.18 1zdcA14 ILE 35 H 0.01 0.72 -0.04 -0.55 8.25 8.39 1zdcA14 ILE 35 HA -0.08 -0.02 0.43 -0.75 4.18 3.76 1zdcA14 ILE 35 HB -0.01 0.13 0.12 -0.04 1.89 2.09 1zdcA14 ILE 35 HG12 -0.15 -0.07 -0.00 -0.04 1.49 1.23 1zdcA14 ILE 35 HG13 -0.06 0.07 0.05 -0.04 1.21 1.23 1zdcA14 ILE 35 HG23 -0.65 -0.03 -0.10 -0.04 0.93 0.11 1zdcA14 ILE 35 HD13 -0.10 -0.02 -0.20 -0.04 0.88 0.51 1zdcA14 ARG 36 H 0.15 0.62 -0.18 -0.55 8.46 8.50 1zdcA14 ARG 36 HA 0.23 -0.04 0.37 -0.75 4.34 4.14 1zdcA14 ARG 36 HB2 0.14 0.05 0.11 -0.04 1.90 2.16 1zdcA14 ARG 36 HB3 0.10 0.08 0.15 -0.04 1.80 2.08 1zdcA14 ARG 36 HG2 0.13 -0.00 -0.10 -0.04 1.67 1.65 1zdcA14 ARG 36 HG3 0.29 -0.03 0.05 -0.04 1.67 1.93 1zdcA14 ARG 36 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1zdcA14 ARG 36 HD3 0.10 -0.03 -0.02 -0.04 3.22 3.23 1zdcA14 ASP 37 H 0.07 0.55 -0.15 -0.55 8.40 8.32 1zdcA14 ASP 37 HA 0.07 -0.00 0.43 -0.75 4.63 4.38 1zdcA14 ASP 37 HB2 0.04 0.01 0.12 -0.04 2.71 2.84 1zdcA14 ASP 37 HB3 0.03 0.10 0.19 -0.04 2.70 2.98 1zdcA14 ASP 38 H 0.03 0.49 -0.14 -0.55 8.40 8.23 1zdcA14 ASP 38 HA 0.03 -0.01 0.42 -0.75 4.63 4.31 1zdcA14 ASP 38 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.76 1zdcA14 ASP 38 HB3 -0.02 0.08 0.18 -0.04 2.70 2.90 1zdcA14 CYS 39 H 0.04 0.64 -0.10 -0.55 8.50 8.52 1zdcA14 CYS 39 HA 0.08 -0.05 0.20 -0.75 4.58 4.06 1zdcA14 CYS 39 HB2 -0.00 0.13 0.10 -0.04 2.97 3.16 1zdcA14 CYS 39 HB3 0.10 -0.09 0.08 -0.04 2.97 3.02