============================================================================= 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 -7.599 1.884 -5.884 -99.200 -91.000 PHE 18 1.000 -1.612 -5.754 -3.828 -99.200 -91.000 HIS 27 0.900 3.452 -4.801 -1.650 -99.200 -91.000 TYR 30 0.840 6.372 -7.744 9.019 -99.200 -91.000 TYR 31 0.840 4.383 -10.382 -0.695 -99.200 -91.000 HIS 34 0.900 13.279 -9.427 2.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fv5A14 GLY 1 HA2 -0.02 0.02 0.06 -0.51 4.01 3.56 1fv5A14 GLY 1 HA3 -0.02 -0.04 0.18 -0.51 4.01 3.62 1fv5A14 SER 2 H -0.02 0.21 -0.03 -0.55 8.46 8.08 1fv5A14 SER 2 HA -0.02 0.06 0.52 -0.75 4.49 4.30 1fv5A14 SER 2 HB2 -0.01 0.16 -0.12 -0.04 3.95 3.94 1fv5A14 SER 2 HB3 -0.01 -0.07 0.02 -0.04 3.93 3.83 1fv5A14 LEU 3 H -0.01 0.27 0.15 -0.55 8.37 8.24 1fv5A14 LEU 3 HA -0.01 0.14 0.87 -0.75 4.35 4.59 1fv5A14 LEU 3 HB2 -0.01 -0.00 0.01 -0.04 1.64 1.60 1fv5A14 LEU 3 HB3 -0.01 0.07 -0.05 -0.04 1.64 1.60 1fv5A14 LEU 3 HG -0.01 0.02 0.07 -0.04 1.64 1.68 1fv5A14 LEU 3 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.84 1fv5A14 LEU 3 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 1fv5A14 LEU 4 H -0.01 0.15 0.11 -0.55 8.37 8.08 1fv5A14 LEU 4 HA -0.01 0.01 0.32 -0.75 4.35 3.91 1fv5A14 LEU 4 HB2 -0.01 -0.02 -0.45 -0.04 1.64 1.12 1fv5A14 LEU 4 HB3 -0.01 0.06 0.28 -0.04 1.64 1.93 1fv5A14 LEU 4 HG -0.00 0.01 0.02 -0.04 1.64 1.63 1fv5A14 LEU 4 HD13 -0.00 0.00 0.07 -0.04 0.93 0.96 1fv5A14 LEU 4 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.85 1fv5A14 LYS 5 H -0.01 -0.02 -0.48 -0.55 8.42 7.36 1fv5A14 LYS 5 HA -0.01 0.10 0.45 -0.75 4.32 4.10 1fv5A14 LYS 5 HB2 -0.01 0.07 -0.44 -0.04 1.87 1.45 1fv5A14 LYS 5 HB3 -0.01 0.01 -0.01 -0.04 1.79 1.73 1fv5A14 LYS 5 HG2 -0.01 0.10 0.20 -0.04 1.46 1.71 1fv5A14 LYS 5 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.40 1fv5A14 LYS 5 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 1fv5A14 LYS 5 HD3 -0.01 0.10 -0.05 -0.04 1.68 1.68 1fv5A14 LYS 5 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 1fv5A14 LYS 5 HE3 -0.00 0.01 0.06 -0.04 2.99 3.02 1fv5A14 PRO 6 HA -0.03 0.02 0.41 -0.51 4.44 4.33 1fv5A14 PRO 6 HB2 -0.02 0.01 -0.01 -0.04 2.28 2.22 1fv5A14 PRO 6 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1fv5A14 PRO 6 HG2 -0.01 0.06 0.06 -0.04 2.03 2.10 1fv5A14 PRO 6 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 1fv5A14 PRO 6 HD2 -0.01 0.17 0.15 -0.04 3.68 3.94 1fv5A14 PRO 6 HD3 -0.01 0.08 0.04 -0.04 3.65 3.72 1fv5A14 ALA 7 H -0.07 0.06 0.13 -0.55 8.40 7.97 1fv5A14 ALA 7 HA -0.09 0.15 0.55 -0.75 4.34 4.20 1fv5A14 ALA 7 HB3 -0.08 0.04 0.02 -0.04 1.41 1.35 1fv5A14 ARG 8 H -0.13 0.09 0.12 -0.55 8.46 7.99 1fv5A14 ARG 8 HA -0.58 0.27 0.87 -0.75 4.34 4.14 1fv5A14 ARG 8 HB2 -0.12 0.03 -0.08 -0.04 1.90 1.68 1fv5A14 ARG 8 HB3 -0.08 -0.02 -0.01 -0.04 1.80 1.65 1fv5A14 ARG 8 HG2 -0.04 -0.01 0.05 -0.04 1.67 1.63 1fv5A14 ARG 8 HG3 -0.21 -0.04 0.13 -0.04 1.67 1.51 1fv5A14 ARG 8 HD2 -0.05 0.03 0.01 -0.04 3.22 3.17 1fv5A14 ARG 8 HD3 -0.10 0.07 -0.03 -0.04 3.22 3.12 1fv5A14 PHE 9 H -0.24 0.22 -0.00 -0.55 8.34 7.76 1fv5A14 PHE 9 HA 0.06 0.09 0.54 -0.75 4.62 4.55 1fv5A14 PHE 9 HB2 0.08 -0.09 -0.01 -0.04 3.15 3.08 1fv5A14 PHE 9 HB3 0.04 0.07 -0.15 -0.04 3.06 2.97 1fv5A14 PHE 9 HD2 0.02 -0.00 -0.20 -0.04 7.28 7.06 1fv5A14 PHE 9 HE2 0.01 0.03 -0.08 -0.04 7.38 7.30 1fv5A14 PHE 9 HZ 0.01 0.03 -0.04 -0.04 7.32 7.28 1fv5A14 MET 10 H 0.12 0.20 -0.04 -0.55 8.47 8.21 1fv5A14 MET 10 HA 0.08 0.04 0.68 -0.75 4.52 4.56 1fv5A14 MET 10 HB2 0.10 -0.06 -0.01 -0.04 2.15 2.14 1fv5A14 MET 10 HB3 0.05 0.06 -0.09 -0.04 2.03 2.00 1fv5A14 MET 10 HG2 0.09 -0.01 0.22 -0.04 2.63 2.90 1fv5A14 MET 10 HG3 0.37 -0.03 -0.41 -0.04 2.56 2.45 1fv5A14 MET 10 HE3 0.18 0.02 -0.02 -0.04 2.10 2.23 1fv5A14 CYS 11 H -0.03 0.46 0.14 -0.55 8.50 8.52 1fv5A14 CYS 11 HA 0.05 0.13 0.69 -0.75 4.58 4.69 1fv5A14 CYS 11 HB2 -0.04 -0.01 0.11 -0.04 2.97 2.99 1fv5A14 CYS 11 HB3 -0.06 -0.05 0.23 -0.04 2.97 3.06 1fv5A14 LEU 12 H 0.02 0.37 0.12 -0.55 8.37 8.34 1fv5A14 LEU 12 HA 0.00 0.07 0.30 -0.75 4.35 3.97 1fv5A14 LEU 12 HB2 0.02 0.05 0.05 -0.04 1.64 1.71 1fv5A14 LEU 12 HB3 0.01 0.03 0.04 -0.04 1.64 1.68 1fv5A14 LEU 12 HG 0.02 0.00 0.03 -0.04 1.64 1.65 1fv5A14 LEU 12 HD13 0.02 0.02 0.11 -0.04 0.93 1.04 1fv5A14 LEU 12 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 1fv5A14 PRO 13 HA 0.02 0.09 0.32 -0.51 4.44 4.36 1fv5A14 PRO 13 HB2 0.06 0.03 -0.10 -0.04 2.28 2.23 1fv5A14 PRO 13 HB3 0.03 0.05 0.07 -0.04 2.02 2.14 1fv5A14 PRO 13 HG2 0.05 0.05 0.01 -0.04 2.03 2.10 1fv5A14 PRO 13 HG3 0.03 0.06 0.04 -0.04 2.03 2.12 1fv5A14 PRO 13 HD2 0.05 -0.04 -0.14 -0.04 3.68 3.51 1fv5A14 PRO 13 HD3 0.03 0.09 0.14 -0.04 3.65 3.87 1fv5A14 CYS 14 H 0.03 0.23 -0.78 -0.55 8.50 7.43 1fv5A14 CYS 14 HA 0.05 0.21 0.92 -0.75 4.58 5.00 1fv5A14 CYS 14 HB2 0.04 0.03 0.10 -0.04 2.97 3.10 1fv5A14 CYS 14 HB3 0.05 -0.05 0.05 -0.04 2.97 2.97 1fv5A14 GLY 15 H -0.01 0.51 0.17 -0.55 8.43 8.55 1fv5A14 GLY 15 HA2 -0.02 0.00 0.33 -0.51 4.01 3.81 1fv5A14 GLY 15 HA3 -0.02 0.16 0.67 -0.51 4.01 4.31 1fv5A14 ILE 16 H -0.09 0.06 -0.51 -0.55 8.25 7.16 1fv5A14 ILE 16 HA -0.17 0.12 0.54 -0.75 4.18 3.91 1fv5A14 ILE 16 HB -0.40 -0.09 0.03 -0.04 1.89 1.40 1fv5A14 ILE 16 HG12 -0.10 0.02 -0.04 -0.04 1.49 1.33 1fv5A14 ILE 16 HG13 -0.08 0.07 -0.13 -0.04 1.21 1.03 1fv5A14 ILE 16 HG23 -0.54 0.01 -0.14 -0.04 0.93 0.22 1fv5A14 ILE 16 HD13 0.02 0.00 -0.02 -0.04 0.88 0.84 1fv5A14 ALA 17 H -0.20 0.23 0.18 -0.55 8.40 8.06 1fv5A14 ALA 17 HA -0.12 -0.04 1.00 -0.75 4.34 4.43 1fv5A14 ALA 17 HB3 -0.05 0.04 0.10 -0.04 1.41 1.45 1fv5A14 PHE 18 H 0.01 0.08 0.09 -0.55 8.34 7.96 1fv5A14 PHE 18 HA -0.07 0.16 0.56 -0.75 4.62 4.51 1fv5A14 PHE 18 HB2 -0.01 0.03 0.04 -0.04 3.15 3.17 1fv5A14 PHE 18 HB3 -0.05 -0.25 0.22 -0.04 3.06 2.95 1fv5A14 PHE 18 HD2 -0.08 -0.00 -0.04 -0.04 7.28 7.12 1fv5A14 PHE 18 HE2 -0.27 0.03 -0.07 -0.04 7.38 7.04 1fv5A14 PHE 18 HZ -0.11 0.06 -0.07 -0.04 7.32 7.16 1fv5A14 SER 19 H 0.13 0.03 0.15 -0.55 8.46 8.22 1fv5A14 SER 19 HA -0.40 0.19 0.56 -0.75 4.49 4.08 1fv5A14 SER 19 HB2 -0.12 0.11 -0.24 -0.04 3.95 3.67 1fv5A14 SER 19 HB3 -0.07 -0.03 0.08 -0.04 3.93 3.87 1fv5A14 SER 20 H 0.01 0.12 0.13 -0.55 8.46 8.18 1fv5A14 SER 20 HA -0.00 0.26 0.54 -0.75 4.49 4.54 1fv5A14 SER 20 HB2 -0.03 0.27 -0.01 -0.04 3.95 4.14 1fv5A14 SER 20 HB3 -0.05 -0.18 0.02 -0.04 3.93 3.67 1fv5A14 PRO 21 HA 0.04 0.08 0.49 -0.51 4.44 4.55 1fv5A14 PRO 21 HB2 0.02 0.07 0.24 -0.04 2.28 2.57 1fv5A14 PRO 21 HB3 0.07 0.08 0.08 -0.04 2.02 2.21 1fv5A14 PRO 21 HG2 0.02 0.05 0.04 -0.04 2.03 2.10 1fv5A14 PRO 21 HG3 0.05 0.10 0.06 -0.04 2.03 2.20 1fv5A14 PRO 21 HD2 0.01 0.13 0.13 -0.04 3.68 3.91 1fv5A14 PRO 21 HD3 0.06 0.18 0.12 -0.04 3.65 3.97 1fv5A14 SER 22 H -0.07 0.23 -0.40 -0.55 8.46 7.67 1fv5A14 SER 22 HA -0.05 0.25 0.74 -0.75 4.49 4.68 1fv5A14 SER 22 HB2 -0.04 0.09 -0.24 -0.04 3.95 3.72 1fv5A14 SER 22 HB3 -0.07 -0.04 -0.01 -0.04 3.93 3.76 1fv5A14 THR 23 H -0.19 0.16 0.13 -0.55 8.28 7.83 1fv5A14 THR 23 HA -0.27 0.17 0.44 -0.75 4.39 3.98 1fv5A14 THR 23 HB -0.86 -0.02 0.13 -0.04 4.32 3.53 1fv5A14 THR 23 HG23 -0.84 0.03 0.00 -0.04 1.22 0.37 1fv5A14 LEU 24 H -0.24 0.12 -0.15 -0.55 8.37 7.54 1fv5A14 LEU 24 HA -0.11 0.09 0.42 -0.75 4.35 3.99 1fv5A14 LEU 24 HB2 0.00 0.07 -0.03 -0.04 1.64 1.64 1fv5A14 LEU 24 HB3 0.07 0.04 0.02 -0.04 1.64 1.73 1fv5A14 LEU 24 HG -0.03 0.06 0.28 -0.04 1.64 1.91 1fv5A14 LEU 24 HD13 0.16 -0.01 0.02 -0.04 0.93 1.06 1fv5A14 LEU 24 HD23 0.00 -0.06 -0.00 -0.04 0.89 0.78 1fv5A14 GLU 25 H -0.06 0.10 -0.37 -0.55 8.60 7.72 1fv5A14 GLU 25 HA 0.00 0.09 0.35 -0.75 4.29 3.98 1fv5A14 GLU 25 HB2 -0.02 -0.04 0.03 -0.04 2.09 2.02 1fv5A14 GLU 25 HB3 -0.02 0.11 -0.01 -0.04 1.99 2.03 1fv5A14 GLU 25 HG2 0.00 0.03 0.01 -0.04 2.34 2.33 1fv5A14 GLU 25 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.29 1fv5A14 ALA 26 H -0.09 0.20 -0.49 -0.55 8.40 7.47 1fv5A14 ALA 26 HA 0.01 0.12 0.50 -0.75 4.34 4.21 1fv5A14 ALA 26 HB3 -0.10 0.03 0.10 -0.04 1.41 1.40 1fv5A14 HIS 27 H 0.00 0.44 -0.13 -0.55 8.41 8.17 1fv5A14 HIS 27 HA 0.12 0.06 0.57 -0.75 4.63 4.63 1fv5A14 HIS 27 HB2 0.06 0.03 0.10 -0.04 3.26 3.41 1fv5A14 HIS 27 HB3 0.09 0.04 0.23 -0.04 3.20 3.51 1fv5A14 HIS 27 HD2 0.15 0.02 -0.13 -0.04 6.97 6.97 1fv5A14 HIS 27 HE1 0.23 0.06 -0.09 -0.04 7.75 7.91 1fv5A14 GLN 28 H 0.12 0.86 0.08 -0.55 8.47 8.98 1fv5A14 GLN 28 HA -0.00 0.04 0.44 -0.75 4.36 4.08 1fv5A14 GLN 28 HB2 0.06 0.14 0.11 -0.04 2.15 2.42 1fv5A14 GLN 28 HB3 0.01 0.04 -0.03 -0.04 2.02 1.99 1fv5A14 GLN 28 HG2 0.10 -0.05 0.03 -0.04 2.40 2.44 1fv5A14 GLN 28 HG3 0.06 -0.06 -0.01 -0.04 2.39 2.34 1fv5A14 GLN 28 HE21 0.00 0.01 0.00 -0.04 6.97 6.94 1fv5A14 GLN 28 HE22 0.02 -0.05 -0.01 -0.04 7.69 7.61 1fv5A14 ALA 29 H 0.02 -0.03 -1.00 -0.55 8.40 6.83 1fv5A14 ALA 29 HA -0.09 0.05 0.50 -0.75 4.34 4.05 1fv5A14 ALA 29 HB3 0.12 -0.01 0.13 -0.04 1.41 1.60 1fv5A14 TYR 30 H 0.12 0.25 0.04 -0.55 8.29 8.15 1fv5A14 TYR 30 HA -0.05 0.21 0.58 -0.75 4.56 4.55 1fv5A14 TYR 30 HB2 0.02 -0.06 -0.04 -0.04 3.06 2.94 1fv5A14 TYR 30 HB3 -0.02 -0.03 0.19 -0.04 2.98 3.08 1fv5A14 TYR 30 HD2 -0.01 -0.09 -0.11 -0.04 7.15 6.90 1fv5A14 TYR 30 HE2 0.00 -0.04 0.03 -0.04 6.85 6.80 1fv5A14 TYR 31 H 0.02 0.30 0.18 -0.55 8.29 8.24 1fv5A14 TYR 31 HA -0.09 0.19 0.97 -0.75 4.56 4.88 1fv5A14 TYR 31 HB2 -0.02 0.05 0.21 -0.04 3.06 3.26 1fv5A14 TYR 31 HB3 -0.30 -0.07 0.10 -0.04 2.98 2.67 1fv5A14 TYR 31 HD2 0.17 0.01 -0.06 -0.04 7.15 7.23 1fv5A14 TYR 31 HE2 0.08 -0.01 -0.01 -0.04 6.85 6.87 1fv5A14 CYS 32 H -0.33 0.67 0.21 -0.55 8.50 8.50 1fv5A14 CYS 32 HA -0.23 -0.01 0.52 -0.75 4.58 4.11 1fv5A14 CYS 32 HB2 -0.43 -0.07 -0.05 -0.04 2.97 2.38 1fv5A14 CYS 32 HB3 -0.11 0.05 0.15 -0.04 2.97 3.02 1fv5A14 SER 33 H -0.11 0.24 0.22 -0.55 8.46 8.26 1fv5A14 SER 33 HA -0.03 -0.00 0.30 -0.75 4.49 4.01 1fv5A14 SER 33 HB2 -0.01 -0.06 -0.35 -0.04 3.95 3.48 1fv5A14 SER 33 HB3 -0.03 0.15 0.09 -0.04 3.93 4.10 1fv5A14 HIS 34 H 0.09 0.09 0.02 -0.55 8.41 8.08 1fv5A14 HIS 34 HA 0.00 0.27 0.75 -0.75 4.63 4.89 1fv5A14 HIS 34 HB2 -0.01 -0.06 0.15 -0.04 3.26 3.31 1fv5A14 HIS 34 HB3 0.00 -0.01 0.09 -0.04 3.20 3.24 1fv5A14 HIS 34 HD2 0.02 0.01 -0.04 -0.04 6.97 6.92 1fv5A14 HIS 34 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.62 1fv5A14 ARG 35 H -0.05 0.39 -0.13 -0.55 8.46 8.12 1fv5A14 ARG 35 HA 0.01 0.07 0.83 -0.75 4.34 4.49 1fv5A14 ARG 35 HB2 -0.07 0.07 -0.07 -0.04 1.90 1.79 1fv5A14 ARG 35 HB3 -0.15 0.10 -0.01 -0.04 1.80 1.70 1fv5A14 ARG 35 HG2 -0.04 -0.10 -0.00 -0.04 1.67 1.48 1fv5A14 ARG 35 HG3 -0.03 -0.02 -0.01 -0.04 1.67 1.57 1fv5A14 ARG 35 HD2 -0.04 -0.05 -0.02 -0.04 3.22 3.07 1fv5A14 ARG 35 HD3 -0.08 0.09 -0.03 -0.04 3.22 3.17 1fv5A14 ILE 36 H 0.02 0.12 0.06 -0.55 8.25 7.89 1fv5A14 ILE 36 HA 0.11 0.27 0.67 -0.75 4.18 4.47 1fv5A14 ILE 36 HB 0.07 0.03 -0.06 -0.04 1.89 1.89 1fv5A14 ILE 36 HG12 0.05 -0.01 0.04 -0.04 1.49 1.53 1fv5A14 ILE 36 HG13 0.09 0.04 0.04 -0.04 1.21 1.33 1fv5A14 ILE 36 HG23 0.03 -0.00 0.06 -0.04 0.93 0.98 1fv5A14 ILE 36 HD13 0.04 -0.01 0.00 -0.04 0.88 0.88