============================================================================= 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 6.971 -6.473 -1.533 -99.200 -91.000 PHE 9 1.000 3.708 -3.306 -0.687 -99.200 -91.000 TYR 10 0.840 7.158 5.312 4.764 -99.200 -91.000 HIS 14 0.900 3.424 5.022 7.323 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zddA1 PHE 6 HA 0.06 -0.06 0.20 -0.75 4.62 4.08 1zddA1 PHE 6 HB2 0.17 -0.01 -0.05 -0.04 3.15 3.23 1zddA1 PHE 6 HB3 0.17 -0.08 -0.06 -0.04 3.06 3.05 1zddA1 PHE 6 HD2 0.07 -0.03 0.01 -0.04 7.28 7.29 1zddA1 PHE 6 HE2 -0.05 0.03 0.01 -0.04 7.38 7.32 1zddA1 PHE 6 HZ 0.00 0.04 0.00 -0.04 7.32 7.33 1zddA1 ASN 7 H 0.23 0.10 0.10 -0.55 8.53 8.42 1zddA1 ASN 7 HA 0.08 0.12 0.51 -0.75 4.76 4.71 1zddA1 ASN 7 HB2 0.05 -0.05 0.13 -0.04 2.88 2.98 1zddA1 ASN 7 HB3 0.07 0.12 0.15 -0.04 2.79 3.09 1zddA1 ASN 7 HD21 0.15 0.09 0.10 -0.04 7.03 7.33 1zddA1 ASN 7 HD22 0.15 0.08 0.06 -0.04 7.74 7.99 1zddA1 MET 8 H 0.04 0.18 0.17 -0.55 8.47 8.31 1zddA1 MET 8 HA 0.03 0.14 0.26 -0.75 4.52 4.20 1zddA1 MET 8 HB2 0.01 -0.03 0.13 -0.04 2.15 2.22 1zddA1 MET 8 HB3 0.01 0.05 0.04 -0.04 2.03 2.08 1zddA1 MET 8 HG2 0.02 -0.02 0.14 -0.04 2.63 2.72 1zddA1 MET 8 HG3 0.01 0.04 0.06 -0.04 2.56 2.62 1zddA1 MET 8 HE3 0.01 0.01 0.02 -0.04 2.10 2.10 1zddA1 GLN 9 H 0.02 0.07 -0.17 -0.55 8.47 7.84 1zddA1 GLN 9 HA -0.02 0.10 0.39 -0.75 4.36 4.07 1zddA1 GLN 9 HB2 -0.01 0.02 0.09 -0.04 2.15 2.21 1zddA1 GLN 9 HB3 -0.01 -0.05 0.08 -0.04 2.02 2.00 1zddA1 GLN 9 HG2 -0.06 0.02 -0.22 -0.04 2.40 2.10 1zddA1 GLN 9 HG3 -0.03 0.01 0.00 -0.04 2.39 2.33 1zddA1 GLN 9 HE21 -0.03 -0.03 -0.06 -0.04 6.97 6.81 1zddA1 GLN 9 HE22 -0.02 0.05 -0.03 -0.04 7.69 7.65 1zddA1 CYS 10 H -0.01 0.08 -0.15 -0.55 8.50 7.88 1zddA1 CYS 10 HA -0.34 0.06 0.36 -0.75 4.58 3.90 1zddA1 CYS 10 HB2 0.12 0.01 0.08 -0.04 2.97 3.14 1zddA1 CYS 10 HB3 -0.28 0.06 -0.01 -0.04 2.97 2.70 1zddA1 GLN 11 H 0.08 0.63 -0.25 -0.55 8.47 8.38 1zddA1 GLN 11 HA 0.28 0.03 0.34 -0.75 4.36 4.25 1zddA1 GLN 11 HB2 0.17 0.21 -0.17 -0.04 2.15 2.32 1zddA1 GLN 11 HB3 0.06 0.01 0.02 -0.04 2.02 2.07 1zddA1 GLN 11 HG2 0.05 -0.06 -0.16 -0.04 2.40 2.19 1zddA1 GLN 11 HG3 0.14 0.01 -0.01 -0.04 2.39 2.49 1zddA1 GLN 11 HE21 0.11 0.45 -0.02 -0.04 6.97 7.46 1zddA1 GLN 11 HE22 0.04 -0.10 -0.02 -0.04 7.69 7.58 1zddA1 ARG 12 H 0.00 0.61 -0.15 -0.55 8.46 8.37 1zddA1 ARG 12 HA 0.07 -0.01 0.44 -0.75 4.34 4.09 1zddA1 ARG 12 HB2 -0.01 0.15 0.19 -0.04 1.90 2.19 1zddA1 ARG 12 HB3 0.02 -0.05 0.02 -0.04 1.80 1.75 1zddA1 ARG 12 HG2 -0.02 -0.04 0.04 -0.04 1.67 1.61 1zddA1 ARG 12 HG3 -0.01 0.05 0.08 -0.04 1.67 1.74 1zddA1 ARG 12 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1zddA1 ARG 12 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.11 1zddA1 ARG 13 H -0.13 0.50 -0.15 -0.55 8.46 8.13 1zddA1 ARG 13 HA -0.10 -0.00 0.45 -0.75 4.34 3.93 1zddA1 ARG 13 HB2 -0.44 0.11 0.19 -0.04 1.90 1.71 1zddA1 ARG 13 HB3 -0.31 -0.04 0.01 -0.04 1.80 1.42 1zddA1 ARG 13 HG2 -0.12 -0.04 0.01 -0.04 1.67 1.48 1zddA1 ARG 13 HG3 -0.12 0.07 0.04 -0.04 1.67 1.62 1zddA1 ARG 13 HD2 -0.11 -0.04 -0.08 -0.04 3.22 2.95 1zddA1 ARG 13 HD3 -0.18 -0.05 -0.27 -0.04 3.22 2.67 1zddA1 PHE 14 H -0.33 0.63 -0.09 -0.55 8.34 8.00 1zddA1 PHE 14 HA -0.10 -0.00 0.45 -0.75 4.62 4.22 1zddA1 PHE 14 HB2 -0.07 0.13 0.15 -0.04 3.15 3.32 1zddA1 PHE 14 HB3 -0.09 -0.05 -0.01 -0.04 3.06 2.88 1zddA1 PHE 14 HD2 -0.24 -0.03 -0.06 -0.04 7.28 6.91 1zddA1 PHE 14 HE2 -1.14 0.02 -0.07 -0.04 7.38 6.15 1zddA1 PHE 14 HZ -0.65 0.00 -0.14 -0.04 7.32 6.49 1zddA1 TYR 15 H 0.22 0.60 -0.06 -0.55 8.29 8.50 1zddA1 TYR 15 HA -0.18 -0.02 0.33 -0.75 4.56 3.94 1zddA1 TYR 15 HB2 0.04 0.06 0.12 -0.04 3.06 3.24 1zddA1 TYR 15 HB3 0.01 0.07 0.18 -0.04 2.98 3.20 1zddA1 TYR 15 HD2 0.10 0.01 -0.03 -0.04 7.15 7.19 1zddA1 TYR 15 HE2 0.17 -0.02 -0.02 -0.04 6.85 6.95 1zddA1 GLU 16 H 0.09 0.63 -0.17 -0.55 8.60 8.60 1zddA1 GLU 16 HA -0.04 0.02 0.40 -0.75 4.29 3.91 1zddA1 GLU 16 HB2 0.05 -0.02 0.10 -0.04 2.09 2.18 1zddA1 GLU 16 HB3 -0.01 0.09 0.16 -0.04 1.99 2.18 1zddA1 GLU 16 HG2 -0.00 -0.06 -0.03 -0.04 2.34 2.20 1zddA1 GLU 16 HG3 -0.02 0.01 -0.26 -0.04 2.34 2.03 1zddA1 ALA 17 H -0.05 0.56 -0.11 -0.55 8.40 8.25 1zddA1 ALA 17 HA -0.04 -0.04 0.27 -0.75 4.34 3.78 1zddA1 ALA 17 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.42 1zddA1 LEU 18 H -0.15 0.64 -0.19 -0.55 8.37 8.12 1zddA1 LEU 18 HA -0.08 -0.04 0.46 -0.75 4.35 3.93 1zddA1 LEU 18 HB2 -0.67 0.17 0.13 -0.04 1.64 1.23 1zddA1 LEU 18 HB3 -0.26 -0.08 -0.02 -0.04 1.64 1.24 1zddA1 LEU 18 HG -0.06 0.12 0.01 -0.04 1.64 1.66 1zddA1 LEU 18 HD13 -0.07 -0.03 -0.09 -0.04 0.93 0.71 1zddA1 LEU 18 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.77 1zddA1 HIS 19 H -0.45 0.51 -0.18 -0.55 8.41 7.74 1zddA1 HIS 19 HA -0.10 0.01 0.48 -0.75 4.63 4.27 1zddA1 HIS 19 HB2 -0.25 0.06 0.24 -0.04 3.26 3.26 1zddA1 HIS 19 HB3 -0.17 -0.10 0.17 -0.04 3.20 3.06 1zddA1 HIS 19 HD2 -1.60 -0.07 -0.02 -0.04 6.97 5.24 1zddA1 HIS 19 HE1 -0.08 -0.04 -0.03 -0.04 7.75 7.55 1zddA1 ASP 20 H -0.00 0.49 -0.49 -0.55 8.40 7.85 1zddA1 ASP 20 HA -0.00 0.04 0.69 -0.75 4.63 4.61 1zddA1 ASP 20 HB2 -0.02 0.21 -0.20 -0.04 2.71 2.66 1zddA1 ASP 20 HB3 -0.02 0.16 0.10 -0.04 2.70 2.90 1zddA1 PRO 21 HA -0.00 0.24 0.45 -0.51 4.44 4.62 1zddA1 PRO 21 HB2 -0.00 -0.01 0.09 -0.04 2.28 2.32 1zddA1 PRO 21 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 1zddA1 PRO 21 HG2 -0.00 0.01 -0.03 -0.04 2.03 1.97 1zddA1 PRO 21 HG3 -0.00 0.03 0.03 -0.04 2.03 2.04 1zddA1 PRO 21 HD2 0.00 0.12 0.08 -0.04 3.68 3.84 1zddA1 PRO 21 HD3 0.01 0.14 -0.01 -0.04 3.65 3.74 1zddA1 ASN 22 H -0.00 0.07 -0.51 -0.55 8.53 7.54 1zddA1 ASN 22 HA -0.00 0.05 0.50 -0.75 4.76 4.55 1zddA1 ASN 22 HB2 -0.01 0.03 -0.02 -0.04 2.88 2.85 1zddA1 ASN 22 HB3 -0.00 -0.02 0.04 -0.04 2.79 2.76 1zddA1 ASN 22 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.01 1zddA1 ASN 22 HD22 -0.00 -0.00 -0.01 -0.04 7.74 7.69 1zddA1 LEU 23 H -0.01 0.40 -0.19 -0.55 8.37 8.03 1zddA1 LEU 23 HA -0.00 -0.00 0.71 -0.75 4.35 4.30 1zddA1 LEU 23 HB2 -0.01 0.29 0.16 -0.04 1.64 2.04 1zddA1 LEU 23 HB3 -0.01 -0.14 -0.05 -0.04 1.64 1.40 1zddA1 LEU 23 HG -0.01 0.07 0.00 -0.04 1.64 1.66 1zddA1 LEU 23 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.81 1zddA1 LEU 23 HD23 -0.01 0.02 -0.18 -0.04 0.89 0.67 1zddA1 ASN 24 H -0.00 0.01 0.12 -0.55 8.53 8.11 1zddA1 ASN 24 HA -0.00 0.30 0.58 -0.75 4.76 4.88 1zddA1 ASN 24 HB2 -0.00 -0.06 0.20 -0.04 2.88 2.97 1zddA1 ASN 24 HB3 -0.00 0.15 0.08 -0.04 2.79 2.98 1zddA1 ASN 24 HD21 -0.00 0.12 0.06 -0.04 7.03 7.16 1zddA1 ASN 24 HD22 -0.00 0.01 0.05 -0.04 7.74 7.75 1zddA1 GLU 25 H -0.00 0.18 0.16 -0.55 8.60 8.39 1zddA1 GLU 25 HA -0.00 0.16 0.36 -0.75 4.29 4.06 1zddA1 GLU 25 HB2 0.00 0.08 0.17 -0.04 2.09 2.29 1zddA1 GLU 25 HB3 0.00 -0.08 0.19 -0.04 1.99 2.06 1zddA1 GLU 25 HG2 0.00 -0.01 -0.18 -0.04 2.34 2.11 1zddA1 GLU 25 HG3 0.00 0.05 0.04 -0.04 2.34 2.39 1zddA1 GLU 26 H -0.00 0.10 -0.02 -0.55 8.60 8.14 1zddA1 GLU 26 HA 0.00 0.11 0.34 -0.75 4.29 3.98 1zddA1 GLU 26 HB2 -0.00 -0.05 0.10 -0.04 2.09 2.10 1zddA1 GLU 26 HB3 0.00 0.07 0.01 -0.04 1.99 2.03 1zddA1 GLU 26 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 1zddA1 GLU 26 HG3 0.00 -0.06 0.09 -0.04 2.34 2.33 1zddA1 GLN 27 H -0.00 0.02 -0.24 -0.55 8.47 7.71 1zddA1 GLN 27 HA -0.00 0.07 0.35 -0.75 4.36 4.02 1zddA1 GLN 27 HB2 -0.00 -0.06 0.11 -0.04 2.15 2.16 1zddA1 GLN 27 HB3 -0.00 0.09 0.02 -0.04 2.02 2.08 1zddA1 GLN 27 HG2 -0.00 0.07 0.04 -0.04 2.40 2.46 1zddA1 GLN 27 HG3 -0.00 -0.09 0.05 -0.04 2.39 2.32 1zddA1 GLN 27 HE21 -0.00 0.00 0.03 -0.04 6.97 6.96 1zddA1 GLN 27 HE22 -0.00 0.07 0.04 -0.04 7.69 7.75 1zddA1 ARG 28 H -0.00 0.59 -0.22 -0.55 8.46 8.27 1zddA1 ARG 28 HA -0.01 0.05 0.40 -0.75 4.34 4.02 1zddA1 ARG 28 HB2 -0.01 0.06 -0.03 -0.04 1.90 1.88 1zddA1 ARG 28 HB3 -0.00 0.03 0.09 -0.04 1.80 1.87 1zddA1 ARG 28 HG2 -0.01 -0.10 -0.17 -0.04 1.67 1.35 1zddA1 ARG 28 HG3 -0.01 -0.02 -0.04 -0.04 1.67 1.57 1zddA1 ARG 28 HD2 -0.02 0.04 0.12 -0.04 3.22 3.31 1zddA1 ARG 28 HD3 -0.01 0.15 0.04 -0.04 3.22 3.36 1zddA1 ASN 29 H 0.00 0.62 -0.00 -0.55 8.53 8.61 1zddA1 ASN 29 HA 0.01 0.03 0.47 -0.75 4.76 4.51 1zddA1 ASN 29 HB2 0.00 0.08 0.14 -0.04 2.88 3.07 1zddA1 ASN 29 HB3 0.01 -0.04 0.01 -0.04 2.79 2.73 1zddA1 ASN 29 HD21 0.00 0.45 0.18 -0.04 7.03 7.62 1zddA1 ASN 29 HD22 0.00 -0.05 0.03 -0.04 7.74 7.68 1zddA1 ALA 30 H 0.00 0.56 -0.20 -0.55 8.40 8.21 1zddA1 ALA 30 HA 0.01 -0.00 0.47 -0.75 4.34 4.07 1zddA1 ALA 30 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1zddA1 LYS 31 H 0.00 0.52 -0.17 -0.55 8.42 8.22 1zddA1 LYS 31 HA -0.01 -0.02 0.47 -0.75 4.32 4.01 1zddA1 LYS 31 HB2 -0.01 0.02 0.14 -0.04 1.87 1.98 1zddA1 LYS 31 HB3 -0.01 0.19 0.25 -0.04 1.79 2.18 1zddA1 LYS 31 HG2 -0.03 0.02 0.01 -0.04 1.46 1.42 1zddA1 LYS 31 HG3 -0.03 0.01 -0.17 -0.04 1.46 1.23 1zddA1 LYS 31 HD2 -0.05 0.00 -0.02 -0.04 1.69 1.59 1zddA1 LYS 31 HD3 -0.04 -0.09 0.06 -0.04 1.68 1.57 1zddA1 LYS 31 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.90 1zddA1 LYS 31 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 1zddA1 ILE 32 H 0.02 0.66 -0.04 -0.55 8.25 8.35 1zddA1 ILE 32 HA 0.15 -0.00 0.42 -0.75 4.18 3.99 1zddA1 ILE 32 HB 0.04 0.11 0.18 -0.04 1.89 2.17 1zddA1 ILE 32 HG12 0.03 0.19 0.03 -0.04 1.49 1.70 1zddA1 ILE 32 HG13 0.02 -0.04 -0.04 -0.04 1.21 1.11 1zddA1 ILE 32 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.83 1zddA1 ILE 32 HD13 0.11 -0.02 -0.01 -0.04 0.88 0.92 1zddA1 LYS 33 H 0.04 0.60 -0.19 -0.55 8.42 8.32 1zddA1 LYS 33 HA 0.05 -0.01 0.39 -0.75 4.32 4.00 1zddA1 LYS 33 HB2 0.02 0.05 0.12 -0.04 1.87 2.02 1zddA1 LYS 33 HB3 0.02 0.13 0.19 -0.04 1.79 2.08 1zddA1 LYS 33 HG2 0.02 -0.01 -0.16 -0.04 1.46 1.27 1zddA1 LYS 33 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 1zddA1 LYS 33 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1zddA1 LYS 33 HD3 0.01 0.00 -0.01 -0.04 1.68 1.65 1zddA1 LYS 33 HE2 0.02 0.00 -0.03 -0.04 2.99 2.93 1zddA1 LYS 33 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 1zddA1 SER 34 H 0.02 0.63 -0.13 -0.55 8.46 8.43 1zddA1 SER 34 HA 0.01 -0.01 0.42 -0.75 4.49 4.16 1zddA1 SER 34 HB2 -0.01 0.11 0.19 -0.04 3.95 4.20 1zddA1 SER 34 HB3 -0.01 -0.07 0.05 -0.04 3.93 3.85 1zddA1 ILE 35 H -0.01 0.66 -0.06 -0.55 8.25 8.29 1zddA1 ILE 35 HA -0.13 -0.02 0.45 -0.75 4.18 3.73 1zddA1 ILE 35 HB -0.14 0.14 0.14 -0.04 1.89 1.99 1zddA1 ILE 35 HG12 -0.21 -0.08 -0.00 -0.04 1.49 1.16 1zddA1 ILE 35 HG13 -0.10 0.06 0.06 -0.04 1.21 1.19 1zddA1 ILE 35 HG23 -0.95 -0.03 -0.10 -0.04 0.93 -0.19 1zddA1 ILE 35 HD13 -0.16 -0.02 -0.21 -0.04 0.88 0.45 1zddA1 ARG 36 H 0.15 0.61 -0.18 -0.55 8.46 8.49 1zddA1 ARG 36 HA 0.28 -0.04 0.38 -0.75 4.34 4.21 1zddA1 ARG 36 HB2 0.23 0.05 0.10 -0.04 1.90 2.23 1zddA1 ARG 36 HB3 0.12 0.08 0.11 -0.04 1.80 2.06 1zddA1 ARG 36 HG2 0.14 -0.00 -0.08 -0.04 1.67 1.69 1zddA1 ARG 36 HG3 0.29 -0.05 0.06 -0.04 1.67 1.94 1zddA1 ARG 36 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 1zddA1 ARG 36 HD3 0.11 -0.03 -0.02 -0.04 3.22 3.25 1zddA1 ASP 37 H 0.06 0.53 -0.16 -0.55 8.40 8.28 1zddA1 ASP 37 HA 0.06 0.00 0.46 -0.75 4.63 4.40 1zddA1 ASP 37 HB2 0.03 0.00 0.11 -0.04 2.71 2.82 1zddA1 ASP 37 HB3 0.02 0.09 0.19 -0.04 2.70 2.96 1zddA1 ASP 38 H 0.01 0.51 -0.11 -0.55 8.40 8.27 1zddA1 ASP 38 HA 0.01 -0.01 0.41 -0.75 4.63 4.29 1zddA1 ASP 38 HB2 -0.02 -0.02 0.11 -0.04 2.71 2.74 1zddA1 ASP 38 HB3 -0.04 0.09 0.20 -0.04 2.70 2.91 1zddA1 CYS 39 H 0.02 0.63 -0.12 -0.55 8.50 8.49 1zddA1 CYS 39 HA 0.07 -0.03 0.18 -0.75 4.58 4.04 1zddA1 CYS 39 HB2 0.13 0.13 0.09 -0.04 2.97 3.28 1zddA1 CYS 39 HB3 0.25 -0.12 0.07 -0.04 2.97 3.13