============================================================================= 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 3.347 10.089 3.298 -99.200 -91.000 PHE 9 1.000 0.731 4.162 2.937 -99.200 -91.000 TYR 10 0.840 -9.221 0.013 4.208 -99.200 -91.000 HIS 14 0.900 -7.209 -3.985 5.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zdcA15 PHE 6 HA 0.04 -0.17 0.24 -0.75 4.62 3.98 1zdcA15 PHE 6 HB2 0.04 -0.00 0.04 -0.04 3.15 3.20 1zdcA15 PHE 6 HB3 0.08 -0.07 -0.01 -0.04 3.06 3.01 1zdcA15 PHE 6 HD2 0.14 -0.05 0.03 -0.04 7.28 7.35 1zdcA15 PHE 6 HE2 0.20 -0.01 0.02 -0.04 7.38 7.55 1zdcA15 PHE 6 HZ 0.10 0.11 0.06 -0.04 7.32 7.55 1zdcA15 ASN 7 H 0.18 0.16 0.19 -0.55 8.53 8.51 1zdcA15 ASN 7 HA 0.08 0.16 0.52 -0.75 4.76 4.77 1zdcA15 ASN 7 HB2 0.03 -0.15 0.18 -0.04 2.88 2.89 1zdcA15 ASN 7 HB3 0.04 0.34 -0.05 -0.04 2.79 3.07 1zdcA15 ASN 7 HD21 -0.02 0.24 -0.22 -0.04 7.03 6.99 1zdcA15 ASN 7 HD22 -0.05 0.03 -0.08 -0.04 7.74 7.59 1zdcA15 MET 8 H 0.03 0.25 0.17 -0.55 8.47 8.37 1zdcA15 MET 8 HA 0.04 0.11 0.44 -0.75 4.52 4.35 1zdcA15 MET 8 HB2 0.01 0.01 0.13 -0.04 2.15 2.26 1zdcA15 MET 8 HB3 0.01 0.05 0.05 -0.04 2.03 2.11 1zdcA15 MET 8 HG2 0.02 -0.01 0.12 -0.04 2.63 2.72 1zdcA15 MET 8 HG3 0.01 0.06 0.06 -0.04 2.56 2.65 1zdcA15 MET 8 HE3 -0.00 0.00 0.03 -0.04 2.10 2.09 1zdcA15 GLN 9 H 0.01 0.11 -0.12 -0.55 8.47 7.93 1zdcA15 GLN 9 HA 0.01 0.11 0.45 -0.75 4.36 4.18 1zdcA15 GLN 9 HB2 -0.01 0.02 0.09 -0.04 2.15 2.21 1zdcA15 GLN 9 HB3 -0.02 0.02 0.04 -0.04 2.02 2.01 1zdcA15 GLN 9 HG2 -0.03 -0.01 -0.10 -0.04 2.40 2.23 1zdcA15 GLN 9 HG3 -0.01 0.02 0.02 -0.04 2.39 2.37 1zdcA15 GLN 9 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.89 1zdcA15 GLN 9 HE22 -0.03 0.04 -0.02 -0.04 7.69 7.64 1zdcA15 CYS 10 H 0.00 0.06 -0.22 -0.55 8.50 7.80 1zdcA15 CYS 10 HA -0.15 0.08 0.38 -0.75 4.58 4.13 1zdcA15 CYS 10 HB2 0.12 -0.11 0.17 -0.04 2.97 3.11 1zdcA15 CYS 10 HB3 -0.02 0.09 0.03 -0.04 2.97 3.03 1zdcA15 GLN 11 H 0.12 0.46 -0.15 -0.55 8.47 8.35 1zdcA15 GLN 11 HA 0.34 0.04 0.43 -0.75 4.36 4.42 1zdcA15 GLN 11 HB2 0.13 0.05 0.10 -0.04 2.15 2.38 1zdcA15 GLN 11 HB3 0.07 0.09 0.18 -0.04 2.02 2.32 1zdcA15 GLN 11 HG2 0.04 -0.00 -0.16 -0.04 2.40 2.23 1zdcA15 GLN 11 HG3 0.09 -0.01 0.03 -0.04 2.39 2.46 1zdcA15 GLN 11 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.88 1zdcA15 GLN 11 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.61 1zdcA15 ARG 12 H 0.07 0.56 -0.09 -0.55 8.46 8.45 1zdcA15 ARG 12 HA 0.11 0.01 0.44 -0.75 4.34 4.15 1zdcA15 ARG 12 HB2 0.04 0.11 0.21 -0.04 1.90 2.22 1zdcA15 ARG 12 HB3 0.07 -0.03 0.04 -0.04 1.80 1.84 1zdcA15 ARG 12 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 1zdcA15 ARG 12 HG3 0.01 0.04 0.10 -0.04 1.67 1.78 1zdcA15 ARG 12 HD2 0.02 -0.01 0.00 -0.04 3.22 3.20 1zdcA15 ARG 12 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.15 1zdcA15 ARG 13 H 0.03 0.56 -0.15 -0.55 8.46 8.35 1zdcA15 ARG 13 HA 0.02 0.01 0.46 -0.75 4.34 4.07 1zdcA15 ARG 13 HB2 -0.15 0.09 0.19 -0.04 1.90 1.98 1zdcA15 ARG 13 HB3 -0.12 -0.03 -0.00 -0.04 1.80 1.61 1zdcA15 ARG 13 HG2 -0.04 -0.03 0.01 -0.04 1.67 1.56 1zdcA15 ARG 13 HG3 -0.02 0.03 0.02 -0.04 1.67 1.66 1zdcA15 ARG 13 HD2 -0.06 -0.03 -0.09 -0.04 3.22 3.00 1zdcA15 ARG 13 HD3 -0.09 -0.07 -0.36 -0.04 3.22 2.66 1zdcA15 PHE 14 H 0.13 0.63 -0.07 -0.55 8.34 8.48 1zdcA15 PHE 14 HA 0.02 0.00 0.44 -0.75 4.62 4.33 1zdcA15 PHE 14 HB2 0.07 0.13 0.20 -0.04 3.15 3.51 1zdcA15 PHE 14 HB3 0.04 -0.04 -0.01 -0.04 3.06 3.00 1zdcA15 PHE 14 HD2 0.07 -0.05 -0.05 -0.04 7.28 7.21 1zdcA15 PHE 14 HE2 0.20 0.05 -0.02 -0.04 7.38 7.57 1zdcA15 PHE 14 HZ 0.28 0.01 -0.04 -0.04 7.32 7.54 1zdcA15 TYR 15 H 0.32 0.58 -0.11 -0.55 8.29 8.53 1zdcA15 TYR 15 HA -0.09 -0.01 0.36 -0.75 4.56 4.07 1zdcA15 TYR 15 HB2 0.08 0.02 0.11 -0.04 3.06 3.24 1zdcA15 TYR 15 HB3 0.08 0.07 0.19 -0.04 2.98 3.28 1zdcA15 TYR 15 HD2 0.15 0.01 -0.02 -0.04 7.15 7.25 1zdcA15 TYR 15 HE2 0.14 -0.01 -0.02 -0.04 6.85 6.92 1zdcA15 GLU 16 H 0.19 0.61 -0.12 -0.55 8.60 8.73 1zdcA15 GLU 16 HA 0.01 0.02 0.39 -0.75 4.29 3.97 1zdcA15 GLU 16 HB2 0.11 0.01 0.13 -0.04 2.09 2.30 1zdcA15 GLU 16 HB3 0.06 0.07 0.18 -0.04 1.99 2.26 1zdcA15 GLU 16 HG2 0.04 -0.01 0.00 -0.04 2.34 2.33 1zdcA15 GLU 16 HG3 0.04 -0.06 -0.02 -0.04 2.34 2.27 1zdcA15 ALA 17 H 0.03 0.60 -0.11 -0.55 8.40 8.38 1zdcA15 ALA 17 HA -0.00 -0.05 0.28 -0.75 4.34 3.81 1zdcA15 ALA 17 HB3 0.04 -0.00 0.06 -0.04 1.41 1.47 1zdcA15 LEU 18 H -0.10 0.58 -0.25 -0.55 8.37 8.05 1zdcA15 LEU 18 HA -0.10 -0.04 0.43 -0.75 4.35 3.89 1zdcA15 LEU 18 HB2 -0.17 0.01 0.09 -0.04 1.64 1.53 1zdcA15 LEU 18 HB3 -0.69 0.14 0.16 -0.04 1.64 1.21 1zdcA15 LEU 18 HG -0.33 -0.01 -0.17 -0.04 1.64 1.09 1zdcA15 LEU 18 HD13 -0.06 -0.02 0.03 -0.04 0.93 0.83 1zdcA15 LEU 18 HD23 -0.13 -0.02 -0.03 -0.04 0.89 0.67 1zdcA15 HIS 19 H -0.44 0.55 -0.17 -0.55 8.41 7.80 1zdcA15 HIS 19 HA -0.09 0.03 0.60 -0.75 4.63 4.41 1zdcA15 HIS 19 HB2 -0.26 0.05 0.23 -0.04 3.26 3.25 1zdcA15 HIS 19 HB3 -0.16 -0.09 0.16 -0.04 3.20 3.06 1zdcA15 HIS 19 HD2 -1.68 -0.04 -0.03 -0.04 6.97 5.17 1zdcA15 HIS 19 HE1 -0.06 -0.04 -0.04 -0.04 7.75 7.56 1zdcA15 ASP 20 H -0.01 0.42 -0.48 -0.55 8.40 7.78 1zdcA15 ASP 20 HA 0.01 0.09 0.84 -0.75 4.63 4.81 1zdcA15 ASP 20 HB2 -0.01 0.19 -0.12 -0.04 2.71 2.74 1zdcA15 ASP 20 HB3 -0.01 0.16 0.18 -0.04 2.70 2.99 1zdcA15 PRO 21 HA 0.00 0.11 0.48 -0.51 4.44 4.52 1zdcA15 PRO 21 HB2 0.00 -0.00 -0.03 -0.04 2.28 2.21 1zdcA15 PRO 21 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 1zdcA15 PRO 21 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 1zdcA15 PRO 21 HG3 0.01 0.03 0.01 -0.04 2.03 2.04 1zdcA15 PRO 21 HD2 0.01 0.07 0.16 -0.04 3.68 3.87 1zdcA15 PRO 21 HD3 0.01 0.21 -0.30 -0.04 3.65 3.53 1zdcA15 ASN 22 H 0.00 0.06 -0.30 -0.55 8.53 7.75 1zdcA15 ASN 22 HA 0.00 0.02 0.29 -0.75 4.76 4.32 1zdcA15 ASN 22 HB2 0.00 -0.01 0.03 -0.04 2.88 2.86 1zdcA15 ASN 22 HB3 0.00 -0.01 0.01 -0.04 2.79 2.74 1zdcA15 ASN 22 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 1zdcA15 ASN 22 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1zdcA15 LEU 23 H 0.00 0.16 -0.22 -0.55 8.37 7.77 1zdcA15 LEU 23 HA 0.00 0.04 0.68 -0.75 4.35 4.32 1zdcA15 LEU 23 HB2 0.00 0.17 0.03 -0.04 1.64 1.79 1zdcA15 LEU 23 HB3 0.00 -0.17 0.03 -0.04 1.64 1.46 1zdcA15 LEU 23 HG 0.00 -0.04 -0.07 -0.04 1.64 1.49 1zdcA15 LEU 23 HD13 0.00 0.02 -0.09 -0.04 0.93 0.81 1zdcA15 LEU 23 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80 1zdcA15 ASN 24 H 0.00 -0.02 0.14 -0.55 8.53 8.11 1zdcA15 ASN 24 HA 0.00 0.30 0.70 -0.75 4.76 5.01 1zdcA15 ASN 24 HB2 0.00 -0.09 0.22 -0.04 2.88 2.97 1zdcA15 ASN 24 HB3 0.00 0.15 0.12 -0.04 2.79 3.01 1zdcA15 ASN 24 HD21 0.00 0.13 0.09 -0.04 7.03 7.21 1zdcA15 ASN 24 HD22 0.00 0.02 0.06 -0.04 7.74 7.78 1zdcA15 GLU 25 H 0.00 0.17 0.17 -0.55 8.60 8.40 1zdcA15 GLU 25 HA 0.00 0.20 0.36 -0.75 4.29 4.10 1zdcA15 GLU 25 HB2 0.00 0.08 0.15 -0.04 2.09 2.29 1zdcA15 GLU 25 HB3 0.00 -0.06 0.18 -0.04 1.99 2.07 1zdcA15 GLU 25 HG2 0.00 -0.02 -0.15 -0.04 2.34 2.14 1zdcA15 GLU 25 HG3 0.00 0.06 0.05 -0.04 2.34 2.41 1zdcA15 GLU 26 H 0.00 0.10 0.02 -0.55 8.60 8.18 1zdcA15 GLU 26 HA 0.01 0.12 0.39 -0.75 4.29 4.05 1zdcA15 GLU 26 HB2 0.00 0.05 0.12 -0.04 2.09 2.22 1zdcA15 GLU 26 HB3 0.00 -0.05 0.11 -0.04 1.99 2.02 1zdcA15 GLU 26 HG2 0.01 0.02 0.02 -0.04 2.34 2.34 1zdcA15 GLU 26 HG3 0.00 0.04 0.00 -0.04 2.34 2.35 1zdcA15 GLN 27 H 0.00 0.03 -0.23 -0.55 8.47 7.73 1zdcA15 GLN 27 HA 0.01 0.07 0.38 -0.75 4.36 4.07 1zdcA15 GLN 27 HB2 0.00 -0.09 0.10 -0.04 2.15 2.12 1zdcA15 GLN 27 HB3 0.00 0.08 0.01 -0.04 2.02 2.07 1zdcA15 GLN 27 HG2 0.00 -0.07 0.04 -0.04 2.40 2.33 1zdcA15 GLN 27 HG3 0.00 0.05 0.05 -0.04 2.39 2.45 1zdcA15 GLN 27 HE21 0.00 0.05 -0.02 -0.04 6.97 6.96 1zdcA15 GLN 27 HE22 0.00 -0.05 -0.06 -0.04 7.69 7.54 1zdcA15 ARG 28 H 0.01 0.49 -0.26 -0.55 8.46 8.14 1zdcA15 ARG 28 HA 0.01 0.03 0.48 -0.75 4.34 4.10 1zdcA15 ARG 28 HB2 0.00 0.07 0.05 -0.04 1.90 1.99 1zdcA15 ARG 28 HB3 0.00 0.02 0.17 -0.04 1.80 1.95 1zdcA15 ARG 28 HG2 0.00 -0.11 -0.18 -0.04 1.67 1.34 1zdcA15 ARG 28 HG3 -0.00 0.04 0.02 -0.04 1.67 1.69 1zdcA15 ARG 28 HD2 -0.02 0.06 0.15 -0.04 3.22 3.36 1zdcA15 ARG 28 HD3 -0.01 0.10 0.09 -0.04 3.22 3.36 1zdcA15 ASN 29 H 0.01 0.63 -0.02 -0.55 8.53 8.60 1zdcA15 ASN 29 HA 0.03 0.03 0.48 -0.75 4.76 4.53 1zdcA15 ASN 29 HB2 0.01 0.08 0.18 -0.04 2.88 3.11 1zdcA15 ASN 29 HB3 0.02 -0.04 0.02 -0.04 2.79 2.74 1zdcA15 ASN 29 HD21 0.01 0.44 0.15 -0.04 7.03 7.59 1zdcA15 ASN 29 HD22 0.00 -0.05 0.02 -0.04 7.74 7.67 1zdcA15 ALA 30 H 0.02 0.54 -0.18 -0.55 8.40 8.23 1zdcA15 ALA 30 HA 0.02 0.01 0.47 -0.75 4.34 4.09 1zdcA15 ALA 30 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1zdcA15 LYS 31 H 0.02 0.57 -0.13 -0.55 8.42 8.32 1zdcA15 LYS 31 HA 0.01 -0.02 0.45 -0.75 4.32 4.01 1zdcA15 LYS 31 HB2 0.01 -0.00 0.14 -0.04 1.87 1.97 1zdcA15 LYS 31 HB3 0.02 0.19 0.24 -0.04 1.79 2.20 1zdcA15 LYS 31 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 1zdcA15 LYS 31 HG3 0.01 0.01 -0.19 -0.04 1.46 1.25 1zdcA15 LYS 31 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 1zdcA15 LYS 31 HD3 -0.02 -0.08 0.05 -0.04 1.68 1.59 1zdcA15 LYS 31 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1zdcA15 LYS 31 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 1zdcA15 ILE 32 H 0.05 0.65 -0.07 -0.55 8.25 8.34 1zdcA15 ILE 32 HA 0.20 -0.01 0.42 -0.75 4.18 4.04 1zdcA15 ILE 32 HB 0.08 0.12 0.18 -0.04 1.89 2.23 1zdcA15 ILE 32 HG12 0.07 0.17 0.02 -0.04 1.49 1.70 1zdcA15 ILE 32 HG13 0.05 -0.03 -0.05 -0.04 1.21 1.14 1zdcA15 ILE 32 HG23 0.17 -0.02 -0.08 -0.04 0.93 0.95 1zdcA15 ILE 32 HD13 0.17 -0.02 -0.01 -0.04 0.88 0.98 1zdcA15 LYS 33 H 0.07 0.59 -0.20 -0.55 8.42 8.33 1zdcA15 LYS 33 HA 0.11 -0.01 0.40 -0.75 4.32 4.06 1zdcA15 LYS 33 HB2 0.05 0.05 0.13 -0.04 1.87 2.06 1zdcA15 LYS 33 HB3 0.04 0.11 0.18 -0.04 1.79 2.08 1zdcA15 LYS 33 HG2 0.04 -0.01 -0.13 -0.04 1.46 1.32 1zdcA15 LYS 33 HG3 0.05 -0.03 0.04 -0.04 1.46 1.48 1zdcA15 LYS 33 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1zdcA15 LYS 33 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1zdcA15 LYS 33 HE2 0.02 0.00 -0.03 -0.04 2.99 2.95 1zdcA15 LYS 33 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.96 1zdcA15 SER 34 H 0.03 0.64 -0.09 -0.55 8.46 8.49 1zdcA15 SER 34 HA -0.00 -0.01 0.44 -0.75 4.49 4.17 1zdcA15 SER 34 HB2 -0.01 0.12 0.18 -0.04 3.95 4.19 1zdcA15 SER 34 HB3 -0.02 -0.07 0.04 -0.04 3.93 3.84 1zdcA15 ILE 35 H -0.03 0.63 -0.10 -0.55 8.25 8.20 1zdcA15 ILE 35 HA -0.18 -0.02 0.44 -0.75 4.18 3.67 1zdcA15 ILE 35 HB -0.25 0.15 0.16 -0.04 1.89 1.91 1zdcA15 ILE 35 HG12 -0.18 -0.08 -0.01 -0.04 1.49 1.17 1zdcA15 ILE 35 HG13 -0.10 0.06 0.04 -0.04 1.21 1.17 1zdcA15 ILE 35 HG23 -0.95 -0.03 -0.09 -0.04 0.93 -0.18 1zdcA15 ILE 35 HD13 -0.07 -0.03 -0.26 -0.04 0.88 0.49 1zdcA15 ARG 36 H 0.10 0.60 -0.12 -0.55 8.46 8.49 1zdcA15 ARG 36 HA 0.43 -0.03 0.37 -0.75 4.34 4.36 1zdcA15 ARG 36 HB2 0.50 0.05 0.11 -0.04 1.90 2.52 1zdcA15 ARG 36 HB3 0.21 0.08 0.13 -0.04 1.80 2.18 1zdcA15 ARG 36 HG2 0.28 0.01 -0.11 -0.04 1.67 1.81 1zdcA15 ARG 36 HG3 0.54 -0.04 0.04 -0.04 1.67 2.17 1zdcA15 ARG 36 HD2 0.13 -0.00 -0.03 -0.04 3.22 3.28 1zdcA15 ARG 36 HD3 0.10 -0.03 -0.02 -0.04 3.22 3.22 1zdcA15 ASP 37 H 0.05 0.57 -0.13 -0.55 8.40 8.34 1zdcA15 ASP 37 HA 0.04 -0.00 0.42 -0.75 4.63 4.33 1zdcA15 ASP 37 HB2 0.03 -0.01 0.11 -0.04 2.71 2.80 1zdcA15 ASP 37 HB3 -0.00 0.06 0.19 -0.04 2.70 2.91 1zdcA15 ASP 38 H -0.07 0.56 -0.09 -0.55 8.40 8.26 1zdcA15 ASP 38 HA -0.08 -0.03 0.39 -0.75 4.63 4.15 1zdcA15 ASP 38 HB2 -0.08 -0.02 0.12 -0.04 2.71 2.68 1zdcA15 ASP 38 HB3 -0.14 0.07 0.19 -0.04 2.70 2.79 1zdcA15 CYS 39 H -0.26 0.59 -0.14 -0.55 8.50 8.14 1zdcA15 CYS 39 HA -0.38 0.00 0.23 -0.75 4.58 3.67 1zdcA15 CYS 39 HB2 -0.60 0.12 0.10 -0.04 2.97 2.54 1zdcA15 CYS 39 HB3 -0.89 -0.03 0.09 -0.04 2.97 2.10