============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 11 1.000 23.194 156.676 -5.557 -99.200 -91.000 PHE 29 1.000 30.015 151.158 18.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dp5B1 ASN 2 HA -0.02 -0.03 0.18 -0.75 4.76 4.15 1dp5B1 ASN 2 HB2 -0.02 -0.06 0.14 -0.04 2.88 2.90 1dp5B1 ASN 2 HB3 -0.01 0.08 0.08 -0.04 2.79 2.90 1dp5B1 ASN 2 HD21 -0.01 0.05 -0.02 -0.04 7.03 7.01 1dp5B1 ASN 2 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 1dp5B1 THR 3 H -0.02 0.25 0.12 -0.55 8.28 8.08 1dp5B1 THR 3 HA -0.02 0.08 0.51 -0.75 4.39 4.20 1dp5B1 THR 3 HB -0.01 0.04 0.16 -0.04 4.32 4.46 1dp5B1 THR 3 HG23 -0.02 0.00 -0.09 -0.04 1.22 1.08 1dp5B1 ASP 4 H -0.02 0.15 -0.09 -0.55 8.40 7.88 1dp5B1 ASP 4 HA -0.04 0.11 0.46 -0.75 4.63 4.41 1dp5B1 ASP 4 HB2 -0.03 -0.03 0.10 -0.04 2.71 2.71 1dp5B1 ASP 4 HB3 -0.04 0.05 -0.03 -0.04 2.70 2.65 1dp5B1 GLN 5 H -0.04 0.08 -0.27 -0.55 8.47 7.70 1dp5B1 GLN 5 HA -0.08 0.03 0.38 -0.75 4.36 3.93 1dp5B1 GLN 5 HB2 -0.03 -0.02 0.09 -0.04 2.15 2.15 1dp5B1 GLN 5 HB3 -0.03 0.15 0.16 -0.04 2.02 2.26 1dp5B1 GLN 5 HG2 -0.03 0.06 -0.21 -0.04 2.40 2.18 1dp5B1 GLN 5 HG3 -0.05 -0.06 -0.02 -0.04 2.39 2.22 1dp5B1 GLN 5 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.94 1dp5B1 GLN 5 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1dp5B1 GLN 6 H -0.04 0.54 -0.06 -0.55 8.47 8.36 1dp5B1 GLN 6 HA -0.04 0.01 0.43 -0.75 4.36 4.00 1dp5B1 GLN 6 HB2 -0.03 0.01 0.17 -0.04 2.15 2.26 1dp5B1 GLN 6 HB3 -0.03 -0.02 0.02 -0.04 2.02 1.95 1dp5B1 GLN 6 HG2 -0.02 -0.03 0.00 -0.04 2.40 2.32 1dp5B1 GLN 6 HG3 -0.02 0.15 -0.02 -0.04 2.39 2.45 1dp5B1 GLN 6 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.88 1dp5B1 GLN 6 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1dp5B1 LYS 7 H -0.05 0.67 -0.15 -0.55 8.42 8.33 1dp5B1 LYS 7 HA -0.05 0.01 0.50 -0.75 4.32 4.03 1dp5B1 LYS 7 HB2 -0.06 0.12 0.28 -0.04 1.87 2.18 1dp5B1 LYS 7 HB3 -0.05 -0.06 0.05 -0.04 1.79 1.69 1dp5B1 LYS 7 HG2 -0.03 -0.04 0.05 -0.04 1.46 1.40 1dp5B1 LYS 7 HG3 -0.03 0.13 0.08 -0.04 1.46 1.60 1dp5B1 LYS 7 HD2 -0.03 -0.07 -0.10 -0.04 1.69 1.45 1dp5B1 LYS 7 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 1dp5B1 LYS 7 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 1dp5B1 LYS 7 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 1dp5B1 VAL 8 H -0.13 0.69 0.00 -0.55 8.24 8.25 1dp5B1 VAL 8 HA -0.26 0.01 0.45 -0.75 4.13 3.57 1dp5B1 VAL 8 HB -0.26 0.08 0.17 -0.04 2.12 2.07 1dp5B1 VAL 8 HG13 -0.85 -0.01 -0.07 -0.04 0.97 -0.00 1dp5B1 VAL 8 HG23 -0.15 0.03 0.03 -0.04 0.95 0.82 1dp5B1 SER 9 H -0.17 0.66 -0.11 -0.55 8.46 8.29 1dp5B1 SER 9 HA -0.14 -0.02 0.36 -0.75 4.49 3.93 1dp5B1 SER 9 HB2 -0.05 0.10 0.15 -0.04 3.95 4.11 1dp5B1 SER 9 HB3 -0.01 -0.06 0.06 -0.04 3.93 3.88 1dp5B1 GLU 10 H -0.07 0.55 -0.22 -0.55 8.60 8.31 1dp5B1 GLU 10 HA -0.00 -0.03 0.44 -0.75 4.29 3.95 1dp5B1 GLU 10 HB2 -0.02 0.06 0.18 -0.04 2.09 2.26 1dp5B1 GLU 10 HB3 -0.04 0.19 0.25 -0.04 1.99 2.35 1dp5B1 GLU 10 HG2 -0.01 -0.01 -0.13 -0.04 2.34 2.15 1dp5B1 GLU 10 HG3 -0.00 -0.06 0.05 -0.04 2.34 2.29 1dp5B1 ILE 11 H -0.07 0.56 -0.07 -0.55 8.25 8.13 1dp5B1 ILE 11 HA 0.03 -0.03 0.43 -0.75 4.18 3.86 1dp5B1 ILE 11 HB -0.09 0.12 0.22 -0.04 1.89 2.09 1dp5B1 ILE 11 HG12 0.01 -0.04 0.05 -0.04 1.49 1.46 1dp5B1 ILE 11 HG13 -0.02 0.01 0.07 -0.04 1.21 1.24 1dp5B1 ILE 11 HG23 0.14 -0.02 -0.09 -0.04 0.93 0.91 1dp5B1 ILE 11 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.75 1dp5B1 PHE 12 H -0.00 0.65 -0.11 -0.55 8.34 8.33 1dp5B1 PHE 12 HA -0.00 -0.01 0.47 -0.75 4.62 4.33 1dp5B1 PHE 12 HB2 -0.00 0.11 0.19 -0.04 3.15 3.42 1dp5B1 PHE 12 HB3 -0.00 -0.06 0.02 -0.04 3.06 2.98 1dp5B1 PHE 12 HD2 -0.00 -0.03 -0.09 -0.04 7.28 7.11 1dp5B1 PHE 12 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.30 1dp5B1 PHE 12 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.25 1dp5B1 GLN 13 H 0.12 0.67 0.01 -0.55 8.47 8.72 1dp5B1 GLN 13 HA 0.07 -0.01 0.41 -0.75 4.36 4.08 1dp5B1 GLN 13 HB2 0.04 0.11 0.21 -0.04 2.15 2.47 1dp5B1 GLN 13 HB3 0.03 -0.05 0.01 -0.04 2.02 1.97 1dp5B1 GLN 13 HG2 0.05 0.17 0.08 -0.04 2.40 2.67 1dp5B1 GLN 13 HG3 0.03 -0.03 0.03 -0.04 2.39 2.37 1dp5B1 GLN 13 HE21 0.03 -0.01 0.02 -0.04 6.97 6.96 1dp5B1 GLN 13 HE22 0.02 0.00 0.02 -0.04 7.69 7.70 1dp5B1 SER 14 H 0.05 0.53 -0.06 -0.55 8.46 8.44 1dp5B1 SER 14 HA 0.02 0.01 0.48 -0.75 4.49 4.25 1dp5B1 SER 14 HB2 0.02 -0.05 0.09 -0.04 3.95 3.97 1dp5B1 SER 14 HB3 0.02 0.00 0.12 -0.04 3.93 4.03 1dp5B1 SER 15 H 0.08 0.52 -0.24 -0.55 8.46 8.27 1dp5B1 SER 15 HA 0.02 -0.01 0.46 -0.75 4.49 4.21 1dp5B1 SER 15 HB2 0.08 0.05 0.14 -0.04 3.95 4.18 1dp5B1 SER 15 HB3 0.06 0.14 0.21 -0.04 3.93 4.31 1dp5B1 LYS 16 H 0.03 0.59 -0.07 -0.55 8.42 8.41 1dp5B1 LYS 16 HA -0.02 -0.01 0.46 -0.75 4.32 4.00 1dp5B1 LYS 16 HB2 0.01 0.18 0.20 -0.04 1.87 2.22 1dp5B1 LYS 16 HB3 -0.00 -0.05 0.03 -0.04 1.79 1.72 1dp5B1 LYS 16 HG2 -0.04 -0.06 0.06 -0.04 1.46 1.37 1dp5B1 LYS 16 HG3 -0.01 0.21 0.11 -0.04 1.46 1.72 1dp5B1 LYS 16 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 1dp5B1 LYS 16 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.58 1dp5B1 LYS 16 HE2 0.05 0.07 -0.16 -0.04 2.99 2.91 1dp5B1 LYS 16 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 1dp5B1 GLU 17 H 0.01 0.43 -0.12 -0.55 8.60 8.37 1dp5B1 GLU 17 HA 0.00 0.01 0.40 -0.75 4.29 3.95 1dp5B1 GLU 17 HB2 0.01 0.02 0.13 -0.04 2.09 2.20 1dp5B1 GLU 17 HB3 0.01 0.12 0.14 -0.04 1.99 2.22 1dp5B1 GLU 17 HG2 0.00 -0.03 -0.16 -0.04 2.34 2.11 1dp5B1 GLU 17 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 1dp5B1 LYS 18 H 0.01 0.50 -0.20 -0.55 8.42 8.17 1dp5B1 LYS 18 HA -0.00 0.01 0.52 -0.75 4.32 4.09 1dp5B1 LYS 18 HB2 0.00 0.01 0.13 -0.04 1.87 1.97 1dp5B1 LYS 18 HB3 0.00 0.12 0.22 -0.04 1.79 2.09 1dp5B1 LYS 18 HG2 -0.01 -0.02 -0.24 -0.04 1.46 1.15 1dp5B1 LYS 18 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.41 1dp5B1 LYS 18 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 1dp5B1 LYS 18 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1dp5B1 LYS 18 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1dp5B1 LYS 18 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1dp5B1 LEU 19 H -0.01 0.77 0.05 -0.55 8.37 8.64 1dp5B1 LEU 19 HA -0.02 -0.02 0.41 -0.75 4.35 3.97 1dp5B1 LEU 19 HB2 -0.02 0.11 0.18 -0.04 1.64 1.87 1dp5B1 LEU 19 HB3 -0.02 -0.06 0.05 -0.04 1.64 1.57 1dp5B1 LEU 19 HG -0.02 0.22 0.10 -0.04 1.64 1.90 1dp5B1 LEU 19 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.78 1dp5B1 LEU 19 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1dp5B1 GLN 20 H -0.01 0.51 -0.29 -0.55 8.47 8.13 1dp5B1 GLN 20 HA -0.02 0.01 0.41 -0.75 4.36 4.01 1dp5B1 GLN 20 HB2 -0.01 0.15 0.19 -0.04 2.15 2.44 1dp5B1 GLN 20 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.94 1dp5B1 GLN 20 HG2 -0.01 -0.05 0.03 -0.04 2.40 2.33 1dp5B1 GLN 20 HG3 -0.01 0.04 0.05 -0.04 2.39 2.43 1dp5B1 GLN 20 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1dp5B1 GLN 20 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 1dp5B1 GLY 21 H -0.01 0.50 -0.06 -0.55 8.43 8.31 1dp5B1 GLY 21 HA2 -0.01 0.01 0.45 -0.51 4.01 3.95 1dp5B1 GLY 21 HA3 -0.01 0.06 0.38 -0.51 4.01 3.92 1dp5B1 ASP 22 H -0.02 0.73 -0.03 -0.55 8.40 8.54 1dp5B1 ASP 22 HA -0.03 -0.00 0.46 -0.75 4.63 4.30 1dp5B1 ASP 22 HB2 -0.03 0.11 0.12 -0.04 2.71 2.87 1dp5B1 ASP 22 HB3 -0.03 -0.06 0.06 -0.04 2.70 2.63 1dp5B1 ALA 23 H -0.03 0.50 -0.27 -0.55 8.40 8.06 1dp5B1 ALA 23 HA -0.07 -0.01 0.50 -0.75 4.34 4.01 1dp5B1 ALA 23 HB3 -0.03 0.04 0.13 -0.04 1.41 1.51 1dp5B1 LYS 24 H -0.04 0.46 -0.23 -0.55 8.42 8.05 1dp5B1 LYS 24 HA -0.04 0.02 0.49 -0.75 4.32 4.04 1dp5B1 LYS 24 HB2 -0.02 0.03 0.15 -0.04 1.87 2.00 1dp5B1 LYS 24 HB3 -0.03 0.15 0.15 -0.04 1.79 2.02 1dp5B1 LYS 24 HG2 -0.02 -0.07 -0.00 -0.04 1.46 1.33 1dp5B1 LYS 24 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.45 1dp5B1 LYS 24 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1dp5B1 LYS 24 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 1dp5B1 LYS 24 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 1dp5B1 LYS 24 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1dp5B1 VAL 25 H -0.05 0.33 -0.22 -0.55 8.24 7.75 1dp5B1 VAL 25 HA -0.05 0.03 0.41 -0.75 4.13 3.76 1dp5B1 VAL 25 HB -0.06 0.21 0.20 -0.04 2.12 2.43 1dp5B1 VAL 25 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.78 1dp5B1 VAL 25 HG23 -0.03 0.03 0.05 -0.04 0.95 0.95 1dp5B1 VAL 26 H -0.12 0.41 -0.13 -0.55 8.24 7.85 1dp5B1 VAL 26 HA -0.29 0.01 0.39 -0.75 4.13 3.49 1dp5B1 VAL 26 HB -0.22 0.12 0.20 -0.04 2.12 2.17 1dp5B1 VAL 26 HG13 -0.72 -0.02 -0.08 -0.04 0.97 0.12 1dp5B1 VAL 26 HG23 -0.14 0.04 0.06 -0.04 0.95 0.87 1dp5B1 SER 27 H -0.15 0.66 -0.10 -0.55 8.46 8.33 1dp5B1 SER 27 HA -0.11 -0.03 0.41 -0.75 4.49 4.01 1dp5B1 SER 27 HB2 -0.04 0.01 0.14 -0.04 3.95 4.03 1dp5B1 SER 27 HB3 -0.04 0.08 0.21 -0.04 3.93 4.13 1dp5B1 ASP 28 H -0.07 0.79 -0.08 -0.55 8.40 8.50 1dp5B1 ASP 28 HA -0.01 -0.01 0.36 -0.75 4.63 4.22 1dp5B1 ASP 28 HB2 -0.04 0.10 0.16 -0.04 2.71 2.90 1dp5B1 ASP 28 HB3 -0.02 -0.05 0.01 -0.04 2.70 2.60 1dp5B1 ALA 29 H -0.11 0.40 -0.43 -0.55 8.40 7.71 1dp5B1 ALA 29 HA 0.00 -0.01 0.40 -0.75 4.34 3.98 1dp5B1 ALA 29 HB3 -0.09 0.01 0.11 -0.04 1.41 1.39 1dp5B1 PHE 30 H -0.08 0.50 0.04 -0.55 8.34 8.25 1dp5B1 PHE 30 HA -0.00 -0.01 0.44 -0.75 4.62 4.29 1dp5B1 PHE 30 HB2 -0.00 0.07 0.19 -0.04 3.15 3.37 1dp5B1 PHE 30 HB3 -0.00 -0.06 0.01 -0.04 3.06 2.97 1dp5B1 PHE 30 HD2 -0.00 -0.01 -0.03 -0.04 7.28 7.20 1dp5B1 PHE 30 HE2 -0.00 -0.04 -0.02 -0.04 7.38 7.29 1dp5B1 PHE 30 HZ -0.00 -0.04 -0.01 -0.04 7.32 7.23 1dp5B1 MET 31 H 0.11 0.60 -0.16 -0.55 8.47 8.47 1dp5B1 MET 31 HA 0.07 0.02 0.41 -0.75 4.52 4.26 1dp5B1 MET 31 HB2 0.04 0.08 0.11 -0.04 2.15 2.34 1dp5B1 MET 31 HB3 0.04 -0.08 0.20 -0.04 2.03 2.14 1dp5B1 MET 31 HG2 0.09 0.06 0.04 -0.04 2.63 2.78 1dp5B1 MET 31 HG3 0.04 -0.07 -0.01 -0.04 2.56 2.47 1dp5B1 MET 31 HE3 0.03 -0.02 0.00 -0.04 2.10 2.07 1dp5B1 MET 32 H 0.08 0.53 -0.85 -0.55 8.47 7.68 1dp5B1 MET 32 HA 0.03 0.15 0.72 -0.75 4.52 4.66 1dp5B1 MET 32 HB2 0.05 0.23 0.06 -0.04 2.15 2.45 1dp5B1 MET 32 HB3 0.03 -0.11 0.07 -0.04 2.03 1.97 1dp5B1 MET 32 HG2 0.03 0.31 -0.25 -0.04 2.63 2.68 1dp5B1 MET 32 HG3 0.02 -0.10 -0.02 -0.04 2.56 2.42 1dp5B1 MET 32 HE3 0.01 -0.03 0.01 -0.04 2.10 2.04