============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 9 1.000 -7.829 0.654 -5.295 -99.200 -91.000 PHE 18 1.000 -1.368 -5.698 -3.355 -99.200 -91.000 HIS 27 0.900 3.455 -4.736 -1.552 -99.200 -91.000 TYR 30 0.840 6.500 -8.507 8.441 -99.200 -91.000 TYR 31 0.840 2.699 -9.891 0.917 -99.200 -91.000 HIS 34 0.900 13.744 -7.899 2.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fv5A9 GLY 1 HA2 -0.02 -0.12 0.13 -0.51 4.01 3.50 1fv5A9 GLY 1 HA3 -0.02 0.02 0.16 -0.51 4.01 3.66 1fv5A9 SER 2 H -0.01 0.09 0.06 -0.55 8.46 8.05 1fv5A9 SER 2 HA -0.02 0.16 0.63 -0.75 4.49 4.50 1fv5A9 SER 2 HB2 -0.01 0.02 0.12 -0.04 3.95 4.04 1fv5A9 SER 2 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 1fv5A9 LEU 3 H -0.01 0.08 -0.04 -0.55 8.37 7.85 1fv5A9 LEU 3 HA -0.02 0.11 0.55 -0.75 4.35 4.24 1fv5A9 LEU 3 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 1fv5A9 LEU 3 HB3 -0.01 0.13 -0.02 -0.04 1.64 1.70 1fv5A9 LEU 3 HG -0.01 -0.11 0.02 -0.04 1.64 1.50 1fv5A9 LEU 3 HD13 -0.01 0.01 0.06 -0.04 0.93 0.95 1fv5A9 LEU 3 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 1fv5A9 LEU 4 H -0.01 0.16 0.00 -0.55 8.37 7.97 1fv5A9 LEU 4 HA -0.01 0.09 0.41 -0.75 4.35 4.09 1fv5A9 LEU 4 HB2 -0.01 0.12 -0.30 -0.04 1.64 1.42 1fv5A9 LEU 4 HB3 -0.01 -0.02 -0.09 -0.04 1.64 1.48 1fv5A9 LEU 4 HG -0.00 -0.02 0.00 -0.04 1.64 1.58 1fv5A9 LEU 4 HD13 -0.00 -0.00 -0.10 -0.04 0.93 0.78 1fv5A9 LEU 4 HD23 -0.00 0.04 0.13 -0.04 0.89 1.02 1fv5A9 LYS 5 H -0.01 0.10 0.09 -0.55 8.42 8.05 1fv5A9 LYS 5 HA -0.01 0.24 0.84 -0.75 4.32 4.64 1fv5A9 LYS 5 HB2 -0.00 0.07 0.01 -0.04 1.87 1.90 1fv5A9 LYS 5 HB3 -0.00 0.02 -0.15 -0.04 1.79 1.62 1fv5A9 LYS 5 HG2 -0.02 -0.02 -0.20 -0.04 1.46 1.18 1fv5A9 LYS 5 HG3 -0.01 0.06 -0.14 -0.04 1.46 1.32 1fv5A9 LYS 5 HD2 -0.01 -0.10 -0.16 -0.04 1.69 1.38 1fv5A9 LYS 5 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.54 1fv5A9 LYS 5 HE2 -0.00 0.02 -0.07 -0.04 2.99 2.90 1fv5A9 LYS 5 HE3 -0.00 -0.00 -0.07 -0.04 2.99 2.87 1fv5A9 PRO 6 HA -0.04 -0.01 0.40 -0.51 4.44 4.28 1fv5A9 PRO 6 HB2 -0.02 0.15 0.16 -0.04 2.28 2.53 1fv5A9 PRO 6 HB3 -0.02 0.00 0.15 -0.04 2.02 2.11 1fv5A9 PRO 6 HG2 0.01 0.02 0.10 -0.04 2.03 2.11 1fv5A9 PRO 6 HG3 0.01 0.03 0.10 -0.04 2.03 2.12 1fv5A9 PRO 6 HD2 -0.00 0.10 0.20 -0.04 3.68 3.94 1fv5A9 PRO 6 HD3 -0.01 0.15 0.15 -0.04 3.65 3.90 1fv5A9 ALA 7 H -0.06 0.16 0.35 -0.55 8.40 8.31 1fv5A9 ALA 7 HA -0.08 0.06 0.38 -0.75 4.34 3.95 1fv5A9 ALA 7 HB3 -0.07 0.02 0.14 -0.04 1.41 1.46 1fv5A9 ARG 8 H -0.13 0.01 -0.24 -0.55 8.46 7.55 1fv5A9 ARG 8 HA -0.60 0.25 0.81 -0.75 4.34 4.04 1fv5A9 ARG 8 HB2 -0.14 -0.03 -0.04 -0.04 1.90 1.66 1fv5A9 ARG 8 HB3 -0.23 -0.08 0.02 -0.04 1.80 1.47 1fv5A9 ARG 8 HG2 -0.19 0.02 -0.05 -0.04 1.67 1.41 1fv5A9 ARG 8 HG3 -0.18 0.09 -0.53 -0.04 1.67 1.00 1fv5A9 ARG 8 HD2 -0.08 0.04 -0.07 -0.04 3.22 3.08 1fv5A9 ARG 8 HD3 -0.08 -0.04 -0.07 -0.04 3.22 2.99 1fv5A9 PHE 9 H -0.61 0.21 -0.03 -0.55 8.34 7.36 1fv5A9 PHE 9 HA -0.04 0.19 0.88 -0.75 4.62 4.90 1fv5A9 PHE 9 HB2 0.06 -0.13 -0.00 -0.04 3.15 3.04 1fv5A9 PHE 9 HB3 0.02 0.07 -0.12 -0.04 3.06 2.99 1fv5A9 PHE 9 HD2 0.02 0.00 -0.11 -0.04 7.28 7.15 1fv5A9 PHE 9 HE2 0.01 0.03 -0.05 -0.04 7.38 7.33 1fv5A9 PHE 9 HZ 0.01 0.03 -0.03 -0.04 7.32 7.29 1fv5A9 MET 10 H -0.00 0.29 -0.11 -0.55 8.47 8.10 1fv5A9 MET 10 HA -0.01 0.01 0.62 -0.75 4.52 4.38 1fv5A9 MET 10 HB2 0.10 0.18 -0.16 -0.04 2.15 2.23 1fv5A9 MET 10 HB3 0.01 -0.02 -0.07 -0.04 2.03 1.91 1fv5A9 MET 10 HG2 -0.01 -0.06 -0.49 -0.04 2.63 2.03 1fv5A9 MET 10 HG3 0.02 -0.02 -0.16 -0.04 2.56 2.36 1fv5A9 MET 10 HE3 0.02 0.00 -0.12 -0.04 2.10 1.96 1fv5A9 CYS 11 H -0.19 0.44 0.07 -0.55 8.50 8.27 1fv5A9 CYS 11 HA -0.08 0.16 0.71 -0.75 4.58 4.61 1fv5A9 CYS 11 HB2 -0.42 0.05 0.11 -0.04 2.97 2.67 1fv5A9 CYS 11 HB3 -0.20 -0.09 0.21 -0.04 2.97 2.85 1fv5A9 LEU 12 H -0.03 0.37 0.13 -0.55 8.37 8.29 1fv5A9 LEU 12 HA -0.01 0.04 0.31 -0.75 4.35 3.93 1fv5A9 LEU 12 HB2 -0.01 0.06 0.06 -0.04 1.64 1.71 1fv5A9 LEU 12 HB3 -0.01 0.02 0.04 -0.04 1.64 1.66 1fv5A9 LEU 12 HG -0.02 0.04 0.14 -0.04 1.64 1.76 1fv5A9 LEU 12 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1fv5A9 LEU 12 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.77 1fv5A9 PRO 13 HA 0.01 0.11 0.35 -0.51 4.44 4.41 1fv5A9 PRO 13 HB2 0.02 0.06 0.01 -0.04 2.28 2.34 1fv5A9 PRO 13 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1fv5A9 PRO 13 HG2 0.02 0.03 -0.11 -0.04 2.03 1.93 1fv5A9 PRO 13 HG3 0.01 0.07 0.01 -0.04 2.03 2.07 1fv5A9 PRO 13 HD2 -0.02 -0.11 -0.10 -0.04 3.68 3.41 1fv5A9 PRO 13 HD3 -0.01 0.14 0.10 -0.04 3.65 3.84 1fv5A9 CYS 14 H 0.00 0.21 -0.80 -0.55 8.50 7.37 1fv5A9 CYS 14 HA 0.05 0.22 0.90 -0.75 4.58 5.00 1fv5A9 CYS 14 HB2 -0.01 -0.04 0.05 -0.04 2.97 2.93 1fv5A9 CYS 14 HB3 0.05 -0.00 -0.04 -0.04 2.97 2.94 1fv5A9 GLY 15 H -0.01 0.39 0.14 -0.55 8.43 8.41 1fv5A9 GLY 15 HA2 0.01 -0.01 0.29 -0.51 4.01 3.79 1fv5A9 GLY 15 HA3 0.02 0.13 0.54 -0.51 4.01 4.19 1fv5A9 ILE 16 H -0.04 0.16 -0.13 -0.55 8.25 7.70 1fv5A9 ILE 16 HA 0.05 0.23 0.89 -0.75 4.18 4.60 1fv5A9 ILE 16 HB -0.08 -0.11 0.07 -0.04 1.89 1.73 1fv5A9 ILE 16 HG12 0.07 0.11 -0.23 -0.04 1.49 1.39 1fv5A9 ILE 16 HG13 0.04 0.01 -0.59 -0.04 1.21 0.62 1fv5A9 ILE 16 HG23 0.25 0.01 -0.13 -0.04 0.93 1.01 1fv5A9 ILE 16 HD13 0.14 -0.00 -0.07 -0.04 0.88 0.91 1fv5A9 ALA 17 H 0.06 0.25 0.03 -0.55 8.40 8.20 1fv5A9 ALA 17 HA 0.07 -0.10 0.77 -0.75 4.34 4.32 1fv5A9 ALA 17 HB3 0.07 0.03 0.11 -0.04 1.41 1.58 1fv5A9 PHE 18 H 0.20 0.10 0.16 -0.55 8.34 8.24 1fv5A9 PHE 18 HA -0.09 0.16 0.53 -0.75 4.62 4.46 1fv5A9 PHE 18 HB2 -0.03 0.02 0.04 -0.04 3.15 3.14 1fv5A9 PHE 18 HB3 -0.11 -0.30 0.21 -0.04 3.06 2.83 1fv5A9 PHE 18 HD2 -0.09 -0.10 -0.44 -0.04 7.28 6.61 1fv5A9 PHE 18 HE2 -0.14 0.12 -0.13 -0.04 7.38 7.19 1fv5A9 PHE 18 HZ -0.12 0.03 -0.05 -0.04 7.32 7.13 1fv5A9 SER 19 H -0.08 0.03 0.15 -0.55 8.46 8.01 1fv5A9 SER 19 HA -0.74 0.18 0.58 -0.75 4.49 3.75 1fv5A9 SER 19 HB2 -0.19 -0.04 -0.06 -0.04 3.95 3.62 1fv5A9 SER 19 HB3 -0.23 -0.01 0.21 -0.04 3.93 3.87 1fv5A9 SER 20 H -0.15 0.15 0.16 -0.55 8.46 8.07 1fv5A9 SER 20 HA -0.11 0.24 0.55 -0.75 4.49 4.42 1fv5A9 SER 20 HB2 -0.03 -0.24 -0.01 -0.04 3.95 3.63 1fv5A9 SER 20 HB3 -0.04 0.07 0.16 -0.04 3.93 4.08 1fv5A9 PRO 21 HA 0.14 0.16 0.50 -0.51 4.44 4.73 1fv5A9 PRO 21 HB2 0.06 0.08 0.00 -0.04 2.28 2.38 1fv5A9 PRO 21 HB3 0.11 0.14 0.09 -0.04 2.02 2.32 1fv5A9 PRO 21 HG2 0.05 -0.05 0.16 -0.04 2.03 2.15 1fv5A9 PRO 21 HG3 0.07 0.15 0.10 -0.04 2.03 2.30 1fv5A9 PRO 21 HD2 0.03 0.11 0.27 -0.04 3.68 4.04 1fv5A9 PRO 21 HD3 0.09 0.24 0.17 -0.04 3.65 4.11 1fv5A9 SER 22 H 0.04 0.21 0.04 -0.55 8.46 8.21 1fv5A9 SER 22 HA 0.04 0.14 0.42 -0.75 4.49 4.33 1fv5A9 SER 22 HB2 0.02 0.01 0.13 -0.04 3.95 4.07 1fv5A9 SER 22 HB3 0.02 0.05 -0.07 -0.04 3.93 3.89 1fv5A9 THR 23 H 0.06 0.05 -0.44 -0.55 8.28 7.39 1fv5A9 THR 23 HA 0.05 0.12 0.37 -0.75 4.39 4.18 1fv5A9 THR 23 HB 0.01 0.04 -0.01 -0.04 4.32 4.32 1fv5A9 THR 23 HG23 -0.12 0.02 -0.02 -0.04 1.22 1.07 1fv5A9 LEU 24 H 0.16 0.30 -0.32 -0.55 8.37 7.96 1fv5A9 LEU 24 HA -0.12 0.00 0.41 -0.75 4.35 3.89 1fv5A9 LEU 24 HB2 0.04 0.14 0.12 -0.04 1.64 1.89 1fv5A9 LEU 24 HB3 -0.03 -0.04 0.10 -0.04 1.64 1.63 1fv5A9 LEU 24 HG 0.13 0.06 0.42 -0.04 1.64 2.21 1fv5A9 LEU 24 HD13 0.13 -0.02 0.06 -0.04 0.93 1.06 1fv5A9 LEU 24 HD23 0.17 -0.10 0.03 -0.04 0.89 0.95 1fv5A9 GLU 25 H 0.06 0.35 -0.24 -0.55 8.60 8.23 1fv5A9 GLU 25 HA 0.03 0.05 0.39 -0.75 4.29 4.01 1fv5A9 GLU 25 HB2 0.04 0.01 0.14 -0.04 2.09 2.24 1fv5A9 GLU 25 HB3 0.04 0.09 0.02 -0.04 1.99 2.09 1fv5A9 GLU 25 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 1fv5A9 GLU 25 HG3 0.03 -0.01 0.02 -0.04 2.34 2.34 1fv5A9 ALA 26 H 0.06 0.26 -0.51 -0.55 8.40 7.67 1fv5A9 ALA 26 HA 0.07 0.09 0.50 -0.75 4.34 4.24 1fv5A9 ALA 26 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 1fv5A9 HIS 27 H 0.06 0.44 -0.10 -0.55 8.41 8.27 1fv5A9 HIS 27 HA -0.38 0.06 0.56 -0.75 4.63 4.12 1fv5A9 HIS 27 HB2 -0.18 0.01 0.09 -0.04 3.26 3.14 1fv5A9 HIS 27 HB3 -0.32 0.09 0.23 -0.04 3.20 3.16 1fv5A9 HIS 27 HD2 -0.17 0.03 -0.13 -0.04 6.97 6.66 1fv5A9 HIS 27 HE1 0.08 0.08 -0.16 -0.04 7.75 7.71 1fv5A9 GLN 28 H 0.04 0.80 0.10 -0.55 8.47 8.87 1fv5A9 GLN 28 HA -0.07 -0.02 0.36 -0.75 4.36 3.87 1fv5A9 GLN 28 HB2 0.01 0.13 0.12 -0.04 2.15 2.37 1fv5A9 GLN 28 HB3 -0.01 0.05 -0.03 -0.04 2.02 1.99 1fv5A9 GLN 28 HG2 -0.01 0.00 0.06 -0.04 2.40 2.41 1fv5A9 GLN 28 HG3 0.02 -0.06 0.03 -0.04 2.39 2.34 1fv5A9 GLN 28 HE21 -0.02 0.06 -0.00 -0.04 6.97 6.97 1fv5A9 GLN 28 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1fv5A9 ALA 29 H 0.05 0.03 -1.03 -0.55 8.40 6.91 1fv5A9 ALA 29 HA -0.01 0.03 0.44 -0.75 4.34 4.05 1fv5A9 ALA 29 HB3 0.24 -0.00 0.12 -0.04 1.41 1.73 1fv5A9 TYR 30 H 0.35 0.21 0.02 -0.55 8.29 8.32 1fv5A9 TYR 30 HA -0.04 0.18 0.56 -0.75 4.56 4.51 1fv5A9 TYR 30 HB2 0.01 -0.04 -0.04 -0.04 3.06 2.94 1fv5A9 TYR 30 HB3 -0.09 -0.02 0.14 -0.04 2.98 2.96 1fv5A9 TYR 30 HD2 0.01 -0.11 -0.20 -0.04 7.15 6.80 1fv5A9 TYR 30 HE2 0.01 -0.07 -0.01 -0.04 6.85 6.74 1fv5A9 TYR 31 H 0.18 0.49 0.18 -0.55 8.29 8.59 1fv5A9 TYR 31 HA -0.08 0.17 0.79 -0.75 4.56 4.69 1fv5A9 TYR 31 HB2 -0.46 -0.04 0.31 -0.04 3.06 2.83 1fv5A9 TYR 31 HB3 0.02 -0.05 0.03 -0.04 2.98 2.94 1fv5A9 TYR 31 HD2 0.14 -0.08 0.07 -0.04 7.15 7.24 1fv5A9 TYR 31 HE2 0.09 -0.01 -0.03 -0.04 6.85 6.86 1fv5A9 CYS 32 H -0.45 0.43 -0.02 -0.55 8.50 7.91 1fv5A9 CYS 32 HA -0.16 -0.02 0.30 -0.75 4.58 3.95 1fv5A9 CYS 32 HB2 -0.28 0.01 -0.02 -0.04 2.97 2.65 1fv5A9 CYS 32 HB3 -0.11 0.03 0.06 -0.04 2.97 2.91 1fv5A9 SER 33 H -0.03 0.24 0.33 -0.55 8.46 8.45 1fv5A9 SER 33 HA -0.03 0.02 0.38 -0.75 4.49 4.11 1fv5A9 SER 33 HB2 0.05 -0.00 0.03 -0.04 3.95 3.99 1fv5A9 SER 33 HB3 0.03 0.01 -0.19 -0.04 3.93 3.74 1fv5A9 HIS 34 H 0.04 0.16 0.20 -0.55 8.41 8.27 1fv5A9 HIS 34 HA -0.03 0.11 0.52 -0.75 4.63 4.48 1fv5A9 HIS 34 HB2 -0.01 -0.07 0.03 -0.04 3.26 3.17 1fv5A9 HIS 34 HB3 -0.01 -0.06 -0.02 -0.04 3.20 3.07 1fv5A9 HIS 34 HD2 0.02 -0.05 0.00 -0.04 6.97 6.90 1fv5A9 HIS 34 HE1 0.00 -0.06 -0.03 -0.04 7.75 7.62 1fv5A9 ARG 35 H -0.11 0.27 -0.07 -0.55 8.46 8.00 1fv5A9 ARG 35 HA -0.04 0.07 0.89 -0.75 4.34 4.51 1fv5A9 ARG 35 HB2 -0.06 0.01 -0.09 -0.04 1.90 1.72 1fv5A9 ARG 35 HB3 -0.14 0.13 0.10 -0.04 1.80 1.85 1fv5A9 ARG 35 HG2 -0.11 0.11 0.01 -0.04 1.67 1.63 1fv5A9 ARG 35 HG3 -0.07 -0.10 -0.11 -0.04 1.67 1.34 1fv5A9 ARG 35 HD2 -0.04 -0.02 0.01 -0.04 3.22 3.14 1fv5A9 ARG 35 HD3 -0.05 -0.00 0.01 -0.04 3.22 3.13 1fv5A9 ILE 36 H -0.03 0.15 -0.03 -0.55 8.25 7.78 1fv5A9 ILE 36 HA -0.13 0.26 0.60 -0.75 4.18 4.16 1fv5A9 ILE 36 HB 0.02 0.01 -0.02 -0.04 1.89 1.86 1fv5A9 ILE 36 HG12 0.01 -0.01 0.05 -0.04 1.49 1.50 1fv5A9 ILE 36 HG13 0.04 0.05 0.06 -0.04 1.21 1.31 1fv5A9 ILE 36 HG23 0.00 0.00 0.04 -0.04 0.93 0.93 1fv5A9 ILE 36 HD13 0.04 -0.01 0.01 -0.04 0.88 0.88