============================================================================= 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. HIS 13 0.900 -2.969 -0.426 5.511 -99.200 -91.000 PHE 18 1.000 -9.682 6.781 7.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k0pA12 ILE 1 HA -0.02 -0.15 0.09 -0.75 4.18 3.35 1k0pA12 ILE 1 HB -0.01 0.03 -0.02 -0.04 1.89 1.85 1k0pA12 ILE 1 HG12 -0.01 -0.00 -0.03 -0.04 1.49 1.41 1k0pA12 ILE 1 HG13 -0.01 0.01 -0.00 -0.04 1.21 1.17 1k0pA12 ILE 1 HG23 -0.01 0.02 0.00 -0.04 0.93 0.91 1k0pA12 ILE 1 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.82 1k0pA12 CYS 2 H -0.01 -0.05 0.08 -0.55 8.50 7.97 1k0pA12 CYS 2 HA -0.01 0.11 0.93 -0.75 4.58 4.86 1k0pA12 CYS 2 HB2 -0.01 -0.06 0.09 -0.04 2.97 2.95 1k0pA12 CYS 2 HB3 -0.01 -0.07 0.07 -0.04 2.97 2.93 1k0pA12 GLU 3 H -0.01 -0.01 0.16 -0.55 8.60 8.20 1k0pA12 GLU 3 HA -0.00 0.00 0.10 -0.75 4.29 3.64 1k0pA12 GLU 3 HB2 -0.00 -0.04 0.21 -0.04 2.09 2.21 1k0pA12 GLU 3 HB3 -0.00 0.16 0.38 -0.04 1.99 2.48 1k0pA12 GLU 3 HG2 -0.00 -0.06 -0.59 -0.04 2.34 1.64 1k0pA12 GLU 3 HG3 -0.00 0.04 -0.02 -0.04 2.34 2.31 1k0pA12 GLU 4 H -0.00 0.02 0.11 -0.55 8.60 8.18 1k0pA12 GLU 4 HA -0.00 -0.07 0.28 -0.75 4.29 3.74 1k0pA12 GLU 4 HB2 0.00 0.08 0.26 -0.04 2.09 2.39 1k0pA12 GLU 4 HB3 0.00 -0.01 0.19 -0.04 1.99 2.13 1k0pA12 GLU 4 HG2 -0.00 0.18 -0.26 -0.04 2.34 2.21 1k0pA12 GLU 4 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 1k0pA12 PRO 5 HA 0.00 -0.08 0.26 -0.51 4.44 4.12 1k0pA12 PRO 5 HB2 0.00 0.12 0.10 -0.04 2.28 2.45 1k0pA12 PRO 5 HB3 0.00 0.02 0.19 -0.04 2.02 2.20 1k0pA12 PRO 5 HG2 0.00 0.07 0.05 -0.04 2.03 2.11 1k0pA12 PRO 5 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 1k0pA12 PRO 5 HD2 0.00 0.14 0.17 -0.04 3.68 3.95 1k0pA12 PRO 5 HD3 0.00 0.08 0.22 -0.04 3.65 3.92 1k0pA12 THR 6 H 0.00 -0.15 -0.74 -0.55 8.28 6.84 1k0pA12 THR 6 HA 0.00 0.12 0.09 -0.75 4.39 3.85 1k0pA12 THR 6 HB -0.01 -0.07 0.03 -0.04 4.32 4.23 1k0pA12 THR 6 HG23 -0.00 0.03 0.05 -0.04 1.22 1.25 1k0pA12 CYS 7 H -0.01 0.16 0.11 -0.55 8.50 8.21 1k0pA12 CYS 7 HA -0.01 0.07 0.69 -0.75 4.58 4.57 1k0pA12 CYS 7 HB2 -0.00 0.05 0.02 -0.04 2.97 3.00 1k0pA12 CYS 7 HB3 -0.01 0.13 0.09 -0.04 2.97 3.14 1k0pA12 ARG 8 HA 0.01 0.21 0.77 -0.75 4.34 4.58 1k0pA12 ARG 8 HB2 0.01 0.11 0.14 -0.04 1.90 2.11 1k0pA12 ARG 8 HB3 0.01 -0.04 0.16 -0.04 1.80 1.89 1k0pA12 ARG 8 HG2 0.01 -0.08 0.04 -0.04 1.67 1.60 1k0pA12 ARG 8 HG3 0.01 0.10 -0.19 -0.04 1.67 1.55 1k0pA12 ARG 8 HD2 0.01 0.03 0.02 -0.04 3.22 3.23 1k0pA12 ARG 8 HD3 0.00 -0.00 0.06 -0.04 3.22 3.24 1k0pA12 ASN 9 H 0.01 0.02 -0.30 -0.55 8.53 7.72 1k0pA12 ASN 9 HA 0.02 0.03 0.47 -0.75 4.76 4.53 1k0pA12 ASN 9 HB2 0.01 -0.19 -0.24 -0.04 2.88 2.42 1k0pA12 ASN 9 HB3 0.02 0.06 -0.06 -0.04 2.79 2.77 1k0pA12 ASN 9 HD21 0.01 0.04 -0.04 -0.04 7.03 7.01 1k0pA12 ASN 9 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 1k0pA12 ARG 10 H 0.01 -0.15 -0.42 -0.55 8.46 7.35 1k0pA12 ARG 10 HA 0.08 -0.16 0.73 -0.75 4.34 4.23 1k0pA12 ARG 10 HB2 -0.03 -0.11 0.11 -0.04 1.90 1.83 1k0pA12 ARG 10 HB3 -0.09 -0.02 0.09 -0.04 1.80 1.74 1k0pA12 ARG 10 HG2 -0.13 0.01 -0.05 -0.04 1.67 1.46 1k0pA12 ARG 10 HG3 -0.02 0.11 -0.16 -0.04 1.67 1.57 1k0pA12 ARG 10 HD2 -0.02 -0.43 -1.66 -0.04 3.22 1.07 1k0pA12 ARG 10 HD3 -0.05 -0.01 -0.14 -0.04 3.22 2.98 1k0pA12 THR 11 HA 0.03 0.01 0.29 -0.75 4.39 3.97 1k0pA12 THR 11 HB 0.02 0.05 0.42 -0.04 4.32 4.77 1k0pA12 THR 11 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 1k0pA12 ARG 12 H 0.03 0.40 -0.30 -0.55 8.46 8.03 1k0pA12 ARG 12 HA 0.03 0.03 0.42 -0.75 4.34 4.07 1k0pA12 ARG 12 HB2 0.02 0.01 0.11 -0.04 1.90 2.01 1k0pA12 ARG 12 HB3 0.04 -0.08 -0.11 -0.04 1.80 1.61 1k0pA12 ARG 12 HG2 0.02 -0.08 -0.04 -0.04 1.67 1.53 1k0pA12 ARG 12 HG3 0.03 -0.09 0.09 -0.04 1.67 1.66 1k0pA12 ARG 12 HD2 0.07 0.35 0.03 -0.04 3.22 3.63 1k0pA12 ARG 12 HD3 0.04 0.01 -1.24 -0.04 3.22 1.98 1k0pA12 HIS 13 H 0.12 0.67 0.01 -0.55 8.41 8.67 1k0pA12 HIS 13 HA 0.01 0.03 0.25 -0.75 4.63 4.17 1k0pA12 HIS 13 HB2 0.00 0.05 0.17 -0.04 3.26 3.44 1k0pA12 HIS 13 HB3 0.00 -0.01 0.19 -0.04 3.20 3.35 1k0pA12 HIS 13 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.94 1k0pA12 HIS 13 HE1 -0.01 -0.01 0.03 -0.04 7.75 7.72 1k0pA12 LEU 14 H 0.10 -0.27 -1.35 -0.55 8.37 6.31 1k0pA12 LEU 14 HA 0.11 0.09 0.98 -0.75 4.35 4.78 1k0pA12 LEU 14 HB2 0.04 -0.39 -0.14 -0.04 1.64 1.11 1k0pA12 LEU 14 HB3 0.04 0.28 0.23 -0.04 1.64 2.15 1k0pA12 LEU 14 HG 0.04 0.01 -0.19 -0.04 1.64 1.46 1k0pA12 LEU 14 HD13 0.04 0.08 0.16 -0.04 0.93 1.16 1k0pA12 LEU 14 HD23 0.02 -0.00 0.13 -0.04 0.89 1.00 1k0pA12 PRO 15 HA 0.03 0.09 0.81 -0.51 4.44 4.86 1k0pA12 PRO 15 HB2 0.01 0.40 0.00 -0.04 2.28 2.66 1k0pA12 PRO 15 HB3 0.01 -0.07 0.14 -0.04 2.02 2.05 1k0pA12 PRO 15 HG2 0.02 -0.04 0.08 -0.04 2.03 2.05 1k0pA12 PRO 15 HG3 0.02 -0.02 0.07 -0.04 2.03 2.05 1k0pA12 PRO 15 HD2 0.03 -0.03 0.41 -0.04 3.68 4.05 1k0pA12 PRO 15 HD3 0.03 0.10 0.08 -0.04 3.65 3.82 1k0pA12 LEU 16 H 0.05 -0.08 -1.99 -0.55 8.37 5.80 1k0pA12 LEU 16 HA -0.09 0.14 0.65 -0.75 4.35 4.30 1k0pA12 LEU 16 HB2 -0.29 -0.20 0.24 -0.04 1.64 1.35 1k0pA12 LEU 16 HB3 -0.49 0.06 0.25 -0.04 1.64 1.42 1k0pA12 LEU 16 HG -0.29 0.00 0.11 -0.04 1.64 1.42 1k0pA12 LEU 16 HD13 -0.33 -0.01 0.05 -0.04 0.93 0.59 1k0pA12 LEU 16 HD23 -1.01 -0.02 0.06 -0.04 0.89 -0.13 1k0pA12 GLN 17 H 0.03 0.18 -0.73 -0.55 8.47 7.40 1k0pA12 GLN 17 HA 0.12 -0.07 0.44 -0.75 4.36 4.09 1k0pA12 GLN 17 HB2 0.06 -0.04 -0.06 -0.04 2.15 2.06 1k0pA12 GLN 17 HB3 0.06 0.57 0.24 -0.04 2.02 2.84 1k0pA12 GLN 17 HG2 0.03 0.01 0.10 -0.04 2.40 2.50 1k0pA12 GLN 17 HG3 0.04 -0.07 0.09 -0.04 2.39 2.40 1k0pA12 GLN 17 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 1k0pA12 GLN 17 HE22 0.02 -0.06 -0.01 -0.04 7.69 7.60 1k0pA12 PHE 18 H 0.26 0.43 0.30 -0.55 8.34 8.77 1k0pA12 PHE 18 HA 0.01 0.08 0.51 -0.75 4.62 4.46 1k0pA12 PHE 18 HB2 0.03 0.11 0.14 -0.04 3.15 3.40 1k0pA12 PHE 18 HB3 0.03 0.02 -0.12 -0.04 3.06 2.95 1k0pA12 PHE 18 HD2 0.01 0.03 0.02 -0.04 7.28 7.31 1k0pA12 PHE 18 HE2 0.01 -0.01 0.01 -0.04 7.38 7.35 1k0pA12 PHE 18 HZ 0.01 -0.03 0.01 -0.04 7.32 7.27 1k0pA12 SER 19 H 0.17 0.12 0.04 -0.55 8.46 8.25 1k0pA12 SER 19 HA 0.03 0.10 0.57 -0.75 4.49 4.43 1k0pA12 SER 19 HB2 0.07 -0.15 0.03 -0.04 3.95 3.85 1k0pA12 SER 19 HB3 0.05 -0.04 0.11 -0.04 3.93 4.01 1k0pA12 ARG 20 H 0.01 0.18 -0.08 -0.55 8.46 8.02 1k0pA12 ARG 20 HA 0.02 0.18 0.55 -0.75 4.34 4.33 1k0pA12 ARG 20 HB2 0.01 0.00 0.09 -0.04 1.90 1.96 1k0pA12 ARG 20 HB3 0.01 0.00 0.18 -0.04 1.80 1.95 1k0pA12 ARG 20 HG2 0.02 0.07 0.05 -0.04 1.67 1.77 1k0pA12 ARG 20 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 1k0pA12 ARG 20 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 1k0pA12 ARG 20 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 1k0pA12 THR 21 H 0.03 0.34 -0.07 -0.55 8.28 8.02 1k0pA12 THR 21 HA 0.02 -0.21 0.35 -0.75 4.39 3.80 1k0pA12 THR 21 HB 0.01 -0.02 0.14 -0.04 4.32 4.40 1k0pA12 THR 21 HG23 0.01 0.07 -0.35 -0.04 1.22 0.92 1k0pA12 GLY 22 H 0.03 -0.01 -0.13 -0.55 8.43 7.77 1k0pA12 GLY 22 HA2 0.01 0.22 0.63 -0.51 4.01 4.36 1k0pA12 GLY 22 HA3 0.03 0.01 0.31 -0.51 4.01 3.85 1k0pA12 PRO 23 HA 0.01 -0.01 -0.41 -0.51 4.44 3.52 1k0pA12 PRO 23 HB2 0.00 0.51 -0.11 -0.04 2.28 2.64 1k0pA12 PRO 23 HB3 0.01 0.07 -0.11 -0.04 2.02 1.94 1k0pA12 PRO 23 HG2 -0.01 -0.06 0.05 -0.04 2.03 1.97 1k0pA12 PRO 23 HG3 -0.00 0.08 0.02 -0.04 2.03 2.09 1k0pA12 PRO 23 HD2 0.01 0.04 0.17 -0.04 3.68 3.86 1k0pA12 PRO 23 HD3 0.02 0.20 0.42 -0.04 3.65 4.26 1k0pA12 LEU 24 H 0.03 -0.03 0.08 -0.55 8.37 7.90 1k0pA12 LEU 24 HA 0.00 0.10 0.93 -0.75 4.35 4.63 1k0pA12 LEU 24 HB2 0.06 -0.05 0.05 -0.04 1.64 1.66 1k0pA12 LEU 24 HB3 0.05 0.70 0.04 -0.04 1.64 2.38 1k0pA12 LEU 24 HG -0.03 0.19 -0.45 -0.04 1.64 1.31 1k0pA12 LEU 24 HD13 0.07 -0.10 -0.29 -0.04 0.93 0.57 1k0pA12 LEU 24 HD23 0.07 0.10 -0.33 -0.04 0.89 0.69 1k0pA12 CYS 25 H 0.02 0.35 0.02 -0.55 8.50 8.34 1k0pA12 CYS 25 HA -0.01 0.05 0.18 -0.75 4.58 4.06 1k0pA12 CYS 25 HB2 -0.01 0.02 -0.25 -0.04 2.97 2.70 1k0pA12 CYS 25 HB3 -0.00 -0.05 0.19 -0.04 2.97 3.07 1k0pA12 PRO 26 HA 0.00 0.23 0.64 -0.51 4.44 4.79 1k0pA12 PRO 26 HB2 0.00 0.05 0.12 -0.04 2.28 2.41 1k0pA12 PRO 26 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 1k0pA12 PRO 26 HG2 0.01 0.07 -0.13 -0.04 2.03 1.94 1k0pA12 PRO 26 HG3 0.01 0.04 0.05 -0.04 2.03 2.08 1k0pA12 PRO 26 HD2 0.01 0.23 -0.29 -0.04 3.68 3.59 1k0pA12 PRO 26 HD3 0.01 0.14 0.24 -0.04 3.65 4.01 1k0pA12 ALA 27 H 0.00 -0.03 -0.66 -0.55 8.40 7.17 1k0pA12 ALA 27 HA 0.00 0.27 0.27 -0.75 4.34 4.12 1k0pA12 ALA 27 HB3 0.01 0.07 -0.14 -0.04 1.41 1.30 1k0pA12 CYS 28 H -0.00 0.00 -0.70 -0.55 8.50 7.25 1k0pA12 CYS 28 HA -0.01 0.12 -0.13 -0.75 4.58 3.80 1k0pA12 CYS 28 HB2 -0.02 -0.04 0.02 -0.04 2.97 2.88 1k0pA12 CYS 28 HB3 -0.01 0.10 0.15 -0.04 2.97 3.16 1k0pA12 MET 29 H -0.01 0.32 0.19 -0.55 8.47 8.43 1k0pA12 MET 29 HA -0.01 0.09 0.46 -0.75 4.52 4.31 1k0pA12 MET 29 HB2 -0.00 0.07 0.09 -0.04 2.15 2.27 1k0pA12 MET 29 HB3 -0.00 0.01 0.17 -0.04 2.03 2.17 1k0pA12 MET 29 HG2 -0.00 -0.02 -0.01 -0.04 2.63 2.56 1k0pA12 MET 29 HG3 -0.00 -0.01 -0.01 -0.04 2.56 2.49 1k0pA12 MET 29 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 1k0pA12 LYS 30 H -0.01 0.11 -0.30 -0.55 8.42 7.67 1k0pA12 LYS 30 HA -0.01 0.25 0.86 -0.75 4.32 4.67 1k0pA12 LYS 30 HB2 -0.01 -0.13 0.00 -0.04 1.87 1.68 1k0pA12 LYS 30 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.72 1k0pA12 LYS 30 HG2 -0.03 0.11 -0.21 -0.04 1.46 1.29 1k0pA12 LYS 30 HG3 -0.02 0.09 -0.07 -0.04 1.46 1.42 1k0pA12 LYS 30 HD2 -0.02 -0.20 -1.05 -0.04 1.69 0.38 1k0pA12 LYS 30 HD3 -0.03 -0.07 -0.24 -0.04 1.68 1.30 1k0pA12 LYS 30 HE2 -0.02 0.06 -0.11 -0.04 2.99 2.87 1k0pA12 LYS 30 HE3 -0.05 0.06 -0.09 -0.04 2.99 2.87 1k0pA12 ALA 31 H -0.01 0.10 0.01 -0.55 8.40 7.96 1k0pA12 ALA 31 HA -0.01 -0.08 0.12 -0.75 4.34 3.61 1k0pA12 ALA 31 HB3 -0.01 -0.04 0.09 -0.04 1.41 1.41