============================================================================= 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 -7.886 1.659 -5.798 -99.200 -91.000 PHE 18 1.000 -1.241 -6.558 -3.708 -99.200 -91.000 HIS 27 0.900 3.380 -5.002 -1.705 -99.200 -91.000 TYR 30 0.840 6.302 -8.853 8.608 -99.200 -91.000 TYR 31 0.840 4.346 -10.286 -1.463 -99.200 -91.000 HIS 34 0.900 14.368 -7.771 2.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fv5A10 GLY 1 HA2 -0.01 -0.07 0.10 -0.51 4.01 3.52 1fv5A10 GLY 1 HA3 -0.00 -0.14 0.15 -0.51 4.01 3.51 1fv5A10 SER 2 H -0.01 -0.04 0.06 -0.55 8.46 7.92 1fv5A10 SER 2 HA -0.01 -0.09 0.33 -0.75 4.49 3.97 1fv5A10 SER 2 HB2 -0.00 0.34 0.05 -0.04 3.95 4.30 1fv5A10 SER 2 HB3 -0.00 -0.21 0.19 -0.04 3.93 3.87 1fv5A10 LEU 3 H -0.00 -0.02 0.14 -0.55 8.37 7.94 1fv5A10 LEU 3 HA -0.00 0.08 0.33 -0.75 4.35 4.00 1fv5A10 LEU 3 HB2 -0.00 -0.10 0.16 -0.04 1.64 1.66 1fv5A10 LEU 3 HB3 -0.00 -0.02 0.12 -0.04 1.64 1.70 1fv5A10 LEU 3 HG -0.00 0.05 -0.12 -0.04 1.64 1.52 1fv5A10 LEU 3 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 1fv5A10 LEU 3 HD23 -0.00 -0.01 0.06 -0.04 0.89 0.90 1fv5A10 LEU 4 H 0.00 0.05 0.07 -0.55 8.37 7.94 1fv5A10 LEU 4 HA 0.00 -0.05 0.39 -0.75 4.35 3.94 1fv5A10 LEU 4 HB2 0.00 -0.02 -0.47 -0.04 1.64 1.12 1fv5A10 LEU 4 HB3 0.00 0.07 0.19 -0.04 1.64 1.86 1fv5A10 LEU 4 HG 0.00 -0.00 -0.01 -0.04 1.64 1.59 1fv5A10 LEU 4 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 1fv5A10 LEU 4 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1fv5A10 LYS 5 H 0.00 0.58 0.33 -0.55 8.42 8.78 1fv5A10 LYS 5 HA 0.01 0.00 0.64 -0.75 4.32 4.21 1fv5A10 LYS 5 HB2 0.00 0.12 0.18 -0.04 1.87 2.14 1fv5A10 LYS 5 HB3 0.01 0.15 0.02 -0.04 1.79 1.92 1fv5A10 LYS 5 HG2 0.01 -0.08 0.01 -0.04 1.46 1.35 1fv5A10 LYS 5 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 1fv5A10 LYS 5 HD2 0.01 -0.05 0.03 -0.04 1.69 1.65 1fv5A10 LYS 5 HD3 0.01 0.11 0.06 -0.04 1.68 1.82 1fv5A10 LYS 5 HE2 0.01 -0.00 0.05 -0.04 2.99 3.01 1fv5A10 LYS 5 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1fv5A10 PRO 6 HA 0.00 0.05 0.39 -0.51 4.44 4.37 1fv5A10 PRO 6 HB2 0.02 -0.08 0.07 -0.04 2.28 2.25 1fv5A10 PRO 6 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1fv5A10 PRO 6 HG2 0.03 0.02 0.04 -0.04 2.03 2.08 1fv5A10 PRO 6 HG3 0.02 -0.01 0.08 -0.04 2.03 2.08 1fv5A10 PRO 6 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 1fv5A10 PRO 6 HD3 0.01 0.17 0.24 -0.04 3.65 4.03 1fv5A10 ALA 7 H -0.02 0.01 0.14 -0.55 8.40 7.98 1fv5A10 ALA 7 HA -0.00 0.13 0.47 -0.75 4.34 4.19 1fv5A10 ALA 7 HB3 -0.03 0.06 0.06 -0.04 1.41 1.46 1fv5A10 ARG 8 H -0.05 0.18 0.18 -0.55 8.46 8.22 1fv5A10 ARG 8 HA -0.53 0.17 0.65 -0.75 4.34 3.87 1fv5A10 ARG 8 HB2 -0.12 0.04 -0.25 -0.04 1.90 1.53 1fv5A10 ARG 8 HB3 -0.10 -0.04 -0.03 -0.04 1.80 1.59 1fv5A10 ARG 8 HG2 -0.12 0.00 0.02 -0.04 1.67 1.54 1fv5A10 ARG 8 HG3 -0.32 -0.12 0.13 -0.04 1.67 1.32 1fv5A10 ARG 8 HD2 -0.17 0.01 0.06 -0.04 3.22 3.08 1fv5A10 ARG 8 HD3 -0.13 0.12 -0.02 -0.04 3.22 3.15 1fv5A10 PHE 9 H -0.71 0.24 0.02 -0.55 8.34 7.33 1fv5A10 PHE 9 HA 0.02 0.17 0.76 -0.75 4.62 4.82 1fv5A10 PHE 9 HB2 0.04 -0.29 0.24 -0.04 3.15 3.10 1fv5A10 PHE 9 HB3 0.02 0.10 -0.06 -0.04 3.06 3.08 1fv5A10 PHE 9 HD2 0.01 -0.01 -0.07 -0.04 7.28 7.17 1fv5A10 PHE 9 HE2 0.01 0.07 -0.06 -0.04 7.38 7.35 1fv5A10 PHE 9 HZ 0.00 0.06 -0.03 -0.04 7.32 7.31 1fv5A10 MET 10 H 0.04 0.29 -0.06 -0.55 8.47 8.19 1fv5A10 MET 10 HA 0.11 -0.03 0.61 -0.75 4.52 4.46 1fv5A10 MET 10 HB2 0.08 0.15 -0.13 -0.04 2.15 2.20 1fv5A10 MET 10 HB3 -0.01 0.01 -0.03 -0.04 2.03 1.96 1fv5A10 MET 10 HG2 0.01 -0.04 -0.47 -0.04 2.63 2.09 1fv5A10 MET 10 HG3 0.02 -0.04 -0.21 -0.04 2.56 2.29 1fv5A10 MET 10 HE3 -0.02 -0.00 -0.07 -0.04 2.10 1.97 1fv5A10 CYS 11 H 0.04 0.39 0.08 -0.55 8.50 8.47 1fv5A10 CYS 11 HA 0.04 0.16 0.67 -0.75 4.58 4.70 1fv5A10 CYS 11 HB2 -0.03 0.02 0.14 -0.04 2.97 3.06 1fv5A10 CYS 11 HB3 -0.00 -0.05 0.23 -0.04 2.97 3.10 1fv5A10 LEU 12 H 0.02 0.39 0.14 -0.55 8.37 8.37 1fv5A10 LEU 12 HA 0.01 0.04 0.32 -0.75 4.35 3.96 1fv5A10 LEU 12 HB2 0.01 0.07 0.05 -0.04 1.64 1.72 1fv5A10 LEU 12 HB3 0.00 0.04 0.04 -0.04 1.64 1.68 1fv5A10 LEU 12 HG -0.00 -0.02 0.03 -0.04 1.64 1.60 1fv5A10 LEU 12 HD13 -0.00 0.03 0.10 -0.04 0.93 1.02 1fv5A10 LEU 12 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 1fv5A10 PRO 13 HA 0.02 0.10 0.31 -0.51 4.44 4.36 1fv5A10 PRO 13 HB2 0.06 0.03 -0.11 -0.04 2.28 2.22 1fv5A10 PRO 13 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 1fv5A10 PRO 13 HG2 0.04 0.06 0.01 -0.04 2.03 2.09 1fv5A10 PRO 13 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 1fv5A10 PRO 13 HD2 0.05 -0.05 -0.12 -0.04 3.68 3.52 1fv5A10 PRO 13 HD3 0.02 0.09 0.15 -0.04 3.65 3.87 1fv5A10 CYS 14 H 0.05 0.14 -0.80 -0.55 8.50 7.34 1fv5A10 CYS 14 HA 0.06 0.21 0.88 -0.75 4.58 4.98 1fv5A10 CYS 14 HB2 0.09 -0.05 0.07 -0.04 2.97 3.05 1fv5A10 CYS 14 HB3 0.12 0.01 -0.02 -0.04 2.97 3.04 1fv5A10 GLY 15 H 0.02 0.40 0.17 -0.55 8.43 8.48 1fv5A10 GLY 15 HA2 -0.00 -0.04 0.29 -0.51 4.01 3.74 1fv5A10 GLY 15 HA3 0.00 0.14 0.55 -0.51 4.01 4.18 1fv5A10 ILE 16 H -0.03 0.19 -0.10 -0.55 8.25 7.77 1fv5A10 ILE 16 HA -0.11 0.22 0.86 -0.75 4.18 4.40 1fv5A10 ILE 16 HB -0.17 -0.10 0.06 -0.04 1.89 1.63 1fv5A10 ILE 16 HG12 -0.05 0.12 -0.23 -0.04 1.49 1.29 1fv5A10 ILE 16 HG13 -0.01 0.02 -0.65 -0.04 1.21 0.53 1fv5A10 ILE 16 HG23 -0.44 0.00 -0.15 -0.04 0.93 0.31 1fv5A10 ILE 16 HD13 0.07 -0.00 -0.08 -0.04 0.88 0.83 1fv5A10 ALA 17 H -0.10 0.27 0.01 -0.55 8.40 8.05 1fv5A10 ALA 17 HA 0.03 -0.12 0.75 -0.75 4.34 4.24 1fv5A10 ALA 17 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 1fv5A10 PHE 18 H 0.20 0.04 0.19 -0.55 8.34 8.22 1fv5A10 PHE 18 HA -0.05 0.21 0.58 -0.75 4.62 4.60 1fv5A10 PHE 18 HB2 -0.03 -0.11 0.10 -0.04 3.15 3.07 1fv5A10 PHE 18 HB3 -0.04 -0.02 -0.07 -0.04 3.06 2.89 1fv5A10 PHE 18 HD2 -0.13 -0.01 -0.01 -0.04 7.28 7.08 1fv5A10 PHE 18 HE2 -0.36 0.02 -0.04 -0.04 7.38 6.96 1fv5A10 PHE 18 HZ -0.25 0.05 -0.05 -0.04 7.32 7.03 1fv5A10 SER 19 H 0.23 0.13 0.13 -0.55 8.46 8.41 1fv5A10 SER 19 HA -0.29 0.01 0.36 -0.75 4.49 3.81 1fv5A10 SER 19 HB2 -0.00 -0.02 -0.40 -0.04 3.95 3.50 1fv5A10 SER 19 HB3 -0.11 0.14 0.33 -0.04 3.93 4.25 1fv5A10 SER 20 H 0.03 -0.05 -0.09 -0.55 8.46 7.81 1fv5A10 SER 20 HA -0.13 0.24 0.49 -0.75 4.49 4.34 1fv5A10 SER 20 HB2 -0.04 0.32 -0.19 -0.04 3.95 4.00 1fv5A10 SER 20 HB3 0.00 -0.18 -0.02 -0.04 3.93 3.69 1fv5A10 PRO 21 HA 0.04 -0.02 0.41 -0.51 4.44 4.36 1fv5A10 PRO 21 HB2 0.02 0.08 0.25 -0.04 2.28 2.58 1fv5A10 PRO 21 HB3 0.05 0.07 0.12 -0.04 2.02 2.23 1fv5A10 PRO 21 HG2 0.03 0.12 0.05 -0.04 2.03 2.19 1fv5A10 PRO 21 HG3 0.13 0.03 0.01 -0.04 2.03 2.16 1fv5A10 PRO 21 HD2 -0.05 0.18 0.10 -0.04 3.68 3.86 1fv5A10 PRO 21 HD3 -0.14 0.13 0.02 -0.04 3.65 3.62 1fv5A10 SER 22 H -0.04 0.16 0.52 -0.55 8.46 8.55 1fv5A10 SER 22 HA -0.03 0.10 0.42 -0.75 4.49 4.23 1fv5A10 SER 22 HB2 -0.03 0.16 -0.46 -0.04 3.95 3.59 1fv5A10 SER 22 HB3 -0.04 -0.01 -0.07 -0.04 3.93 3.77 1fv5A10 THR 23 H -0.09 0.41 0.18 -0.55 8.28 8.23 1fv5A10 THR 23 HA -0.19 0.16 0.48 -0.75 4.39 4.08 1fv5A10 THR 23 HB -0.35 -0.02 0.05 -0.04 4.32 3.96 1fv5A10 THR 23 HG23 -0.32 0.03 0.03 -0.04 1.22 0.92 1fv5A10 LEU 24 H -0.16 0.13 -0.05 -0.55 8.37 7.75 1fv5A10 LEU 24 HA -0.28 0.10 0.44 -0.75 4.35 3.86 1fv5A10 LEU 24 HB2 -0.01 0.08 0.03 -0.04 1.64 1.69 1fv5A10 LEU 24 HB3 0.01 0.04 0.04 -0.04 1.64 1.69 1fv5A10 LEU 24 HG -0.01 0.02 0.10 -0.04 1.64 1.71 1fv5A10 LEU 24 HD13 0.14 0.00 0.01 -0.04 0.93 1.04 1fv5A10 LEU 24 HD23 0.02 -0.05 -0.00 -0.04 0.89 0.82 1fv5A10 GLU 25 H -0.06 0.07 -0.27 -0.55 8.60 7.79 1fv5A10 GLU 25 HA 0.00 0.09 0.37 -0.75 4.29 4.00 1fv5A10 GLU 25 HB2 -0.01 -0.09 0.08 -0.04 2.09 2.03 1fv5A10 GLU 25 HB3 -0.01 0.14 0.00 -0.04 1.99 2.08 1fv5A10 GLU 25 HG2 0.01 -0.00 0.05 -0.04 2.34 2.35 1fv5A10 GLU 25 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 1fv5A10 ALA 26 H -0.09 0.17 -0.51 -0.55 8.40 7.42 1fv5A10 ALA 26 HA 0.01 0.11 0.51 -0.75 4.34 4.22 1fv5A10 ALA 26 HB3 -0.08 -0.00 0.11 -0.04 1.41 1.39 1fv5A10 HIS 27 H -0.11 0.41 -0.12 -0.55 8.41 8.04 1fv5A10 HIS 27 HA 0.04 0.08 0.55 -0.75 4.63 4.54 1fv5A10 HIS 27 HB2 -0.49 0.03 0.11 -0.04 3.26 2.87 1fv5A10 HIS 27 HB3 -0.21 0.03 0.28 -0.04 3.20 3.26 1fv5A10 HIS 27 HD2 0.08 0.01 -0.11 -0.04 6.97 6.90 1fv5A10 HIS 27 HE1 0.33 0.08 -0.11 -0.04 7.75 7.99 1fv5A10 GLN 28 H 0.08 0.81 0.11 -0.55 8.47 8.93 1fv5A10 GLN 28 HA -0.03 0.01 0.41 -0.75 4.36 4.00 1fv5A10 GLN 28 HB2 0.05 0.11 0.12 -0.04 2.15 2.40 1fv5A10 GLN 28 HB3 0.02 0.06 -0.04 -0.04 2.02 2.01 1fv5A10 GLN 28 HG2 0.10 -0.07 0.04 -0.04 2.40 2.44 1fv5A10 GLN 28 HG3 0.06 -0.05 -0.00 -0.04 2.39 2.35 1fv5A10 GLN 28 HE21 0.03 -0.05 0.01 -0.04 6.97 6.91 1fv5A10 GLN 28 HE22 -0.00 0.01 0.00 -0.04 7.69 7.66 1fv5A10 ALA 29 H 0.03 -0.00 -1.02 -0.55 8.40 6.86 1fv5A10 ALA 29 HA 0.03 0.04 0.48 -0.75 4.34 4.14 1fv5A10 ALA 29 HB3 0.16 -0.00 0.13 -0.04 1.41 1.66 1fv5A10 TYR 30 H 0.17 0.27 0.07 -0.55 8.29 8.25 1fv5A10 TYR 30 HA -0.01 0.24 0.72 -0.75 4.56 4.76 1fv5A10 TYR 30 HB2 0.04 -0.05 0.00 -0.04 3.06 3.01 1fv5A10 TYR 30 HB3 0.02 -0.03 0.16 -0.04 2.98 3.09 1fv5A10 TYR 30 HD2 0.01 -0.11 -0.23 -0.04 7.15 6.78 1fv5A10 TYR 30 HE2 0.01 -0.05 0.00 -0.04 6.85 6.76 1fv5A10 TYR 31 H 0.04 0.40 0.22 -0.55 8.29 8.39 1fv5A10 TYR 31 HA -0.04 0.17 0.94 -0.75 4.56 4.87 1fv5A10 TYR 31 HB2 -0.03 0.00 0.22 -0.04 3.06 3.22 1fv5A10 TYR 31 HB3 -0.44 -0.10 0.11 -0.04 2.98 2.51 1fv5A10 TYR 31 HD2 0.20 -0.00 -0.06 -0.04 7.15 7.24 1fv5A10 TYR 31 HE2 0.12 -0.01 -0.01 -0.04 6.85 6.91 1fv5A10 CYS 32 H -0.33 0.65 0.16 -0.55 8.50 8.43 1fv5A10 CYS 32 HA -0.22 -0.03 0.50 -0.75 4.58 4.08 1fv5A10 CYS 32 HB2 -0.32 -0.09 -0.11 -0.04 2.97 2.41 1fv5A10 CYS 32 HB3 -0.10 0.08 0.11 -0.04 2.97 3.01 1fv5A10 SER 33 H -0.15 0.14 0.19 -0.55 8.46 8.09 1fv5A10 SER 33 HA -0.35 0.02 0.28 -0.75 4.49 3.68 1fv5A10 SER 33 HB2 -0.08 -0.05 -0.38 -0.04 3.95 3.39 1fv5A10 SER 33 HB3 -0.11 0.01 -0.02 -0.04 3.93 3.78 1fv5A10 HIS 34 H -0.21 0.07 0.05 -0.55 8.41 7.77 1fv5A10 HIS 34 HA -0.09 0.25 0.76 -0.75 4.63 4.80 1fv5A10 HIS 34 HB2 -0.04 -0.05 0.19 -0.04 3.26 3.33 1fv5A10 HIS 34 HB3 -0.05 0.03 0.03 -0.04 3.20 3.17 1fv5A10 HIS 34 HD2 -0.04 0.10 -0.10 -0.04 6.97 6.88 1fv5A10 HIS 34 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.66 1fv5A10 ARG 35 H -0.11 0.41 -0.03 -0.55 8.46 8.18 1fv5A10 ARG 35 HA -0.04 0.02 0.77 -0.75 4.34 4.33 1fv5A10 ARG 35 HB2 -0.09 0.14 -0.00 -0.04 1.90 1.91 1fv5A10 ARG 35 HB3 -0.14 0.12 0.04 -0.04 1.80 1.78 1fv5A10 ARG 35 HG2 -0.05 -0.12 0.01 -0.04 1.67 1.47 1fv5A10 ARG 35 HG3 -0.04 -0.04 -0.01 -0.04 1.67 1.54 1fv5A10 ARG 35 HD2 -0.03 -0.08 -0.01 -0.04 3.22 3.06 1fv5A10 ARG 35 HD3 -0.05 0.13 0.02 -0.04 3.22 3.27 1fv5A10 ILE 36 H -0.04 0.10 0.08 -0.55 8.25 7.83 1fv5A10 ILE 36 HA -0.08 0.29 0.75 -0.75 4.18 4.38 1fv5A10 ILE 36 HB -0.03 0.05 -0.15 -0.04 1.89 1.72 1fv5A10 ILE 36 HG12 -0.01 -0.03 0.02 -0.04 1.49 1.43 1fv5A10 ILE 36 HG13 -0.02 0.00 0.06 -0.04 1.21 1.21 1fv5A10 ILE 36 HG23 -0.02 0.00 0.04 -0.04 0.93 0.92 1fv5A10 ILE 36 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.84