============================================================================= 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 -7.918 0.997 -5.344 -99.200 -91.000 PHE 18 1.000 -1.608 -6.565 -3.778 -99.200 -91.000 HIS 27 0.900 3.179 -5.371 -2.008 -99.200 -91.000 TYR 30 0.840 6.375 -8.935 8.368 -99.200 -91.000 TYR 31 0.840 3.582 -10.428 -0.760 -99.200 -91.000 HIS 34 0.900 13.728 -8.205 3.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fv5A20 GLY 1 HA2 0.01 0.07 -0.03 -0.51 4.01 3.54 1fv5A20 GLY 1 HA3 0.01 -0.14 0.17 -0.51 4.01 3.54 1fv5A20 SER 2 H -0.00 0.07 0.03 -0.55 8.46 8.01 1fv5A20 SER 2 HA -0.00 -0.04 0.40 -0.75 4.49 4.09 1fv5A20 SER 2 HB2 0.00 0.24 0.05 -0.04 3.95 4.20 1fv5A20 SER 2 HB3 -0.00 -0.04 0.07 -0.04 3.93 3.92 1fv5A20 LEU 3 H 0.00 0.53 0.50 -0.55 8.37 8.85 1fv5A20 LEU 3 HA 0.00 0.13 0.61 -0.75 4.35 4.34 1fv5A20 LEU 3 HB2 0.00 -0.13 0.15 -0.04 1.64 1.63 1fv5A20 LEU 3 HB3 0.00 0.06 -0.09 -0.04 1.64 1.56 1fv5A20 LEU 3 HG 0.00 0.04 0.03 -0.04 1.64 1.67 1fv5A20 LEU 3 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.79 1fv5A20 LEU 3 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.79 1fv5A20 LEU 4 H 0.00 0.10 0.07 -0.55 8.37 8.00 1fv5A20 LEU 4 HA 0.00 -0.02 0.40 -0.75 4.35 3.98 1fv5A20 LEU 4 HB2 0.00 -0.03 -0.39 -0.04 1.64 1.18 1fv5A20 LEU 4 HB3 0.01 0.04 0.26 -0.04 1.64 1.90 1fv5A20 LEU 4 HG 0.00 0.00 0.00 -0.04 1.64 1.60 1fv5A20 LEU 4 HD13 0.00 0.00 -0.04 -0.04 0.93 0.85 1fv5A20 LEU 4 HD23 0.00 -0.02 0.02 -0.04 0.89 0.86 1fv5A20 LYS 5 H 0.01 0.63 0.36 -0.55 8.42 8.86 1fv5A20 LYS 5 HA 0.01 0.08 0.59 -0.75 4.32 4.25 1fv5A20 LYS 5 HB2 0.01 0.03 0.16 -0.04 1.87 2.02 1fv5A20 LYS 5 HB3 0.02 0.07 -0.10 -0.04 1.79 1.73 1fv5A20 LYS 5 HG2 0.01 -0.01 0.08 -0.04 1.46 1.50 1fv5A20 LYS 5 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 1fv5A20 LYS 5 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 1fv5A20 LYS 5 HD3 0.02 0.06 0.03 -0.04 1.68 1.75 1fv5A20 LYS 5 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 1fv5A20 LYS 5 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1fv5A20 PRO 6 HA 0.03 -0.01 0.39 -0.51 4.44 4.33 1fv5A20 PRO 6 HB2 0.07 0.06 -0.06 -0.04 2.28 2.30 1fv5A20 PRO 6 HB3 0.04 0.01 0.07 -0.04 2.02 2.09 1fv5A20 PRO 6 HG2 0.04 0.03 0.11 -0.04 2.03 2.17 1fv5A20 PRO 6 HG3 0.03 -0.00 0.07 -0.04 2.03 2.08 1fv5A20 PRO 6 HD2 0.02 0.08 0.19 -0.04 3.68 3.93 1fv5A20 PRO 6 HD3 0.02 0.15 0.19 -0.04 3.65 3.97 1fv5A20 ALA 7 H 0.02 0.07 0.15 -0.55 8.40 8.08 1fv5A20 ALA 7 HA 0.03 0.21 0.72 -0.75 4.34 4.54 1fv5A20 ALA 7 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.37 1fv5A20 ARG 8 H -0.02 0.02 0.12 -0.55 8.46 8.03 1fv5A20 ARG 8 HA -0.29 0.26 0.85 -0.75 4.34 4.41 1fv5A20 ARG 8 HB2 -0.10 -0.01 0.03 -0.04 1.90 1.77 1fv5A20 ARG 8 HB3 -0.14 -0.01 -0.07 -0.04 1.80 1.54 1fv5A20 ARG 8 HG2 -0.45 -0.06 0.04 -0.04 1.67 1.16 1fv5A20 ARG 8 HG3 -0.25 0.08 -0.01 -0.04 1.67 1.44 1fv5A20 ARG 8 HD2 -0.15 0.02 -0.02 -0.04 3.22 3.03 1fv5A20 ARG 8 HD3 -0.11 0.01 -0.03 -0.04 3.22 3.05 1fv5A20 PHE 9 H -0.80 0.21 0.03 -0.55 8.34 7.23 1fv5A20 PHE 9 HA 0.01 0.14 0.84 -0.75 4.62 4.85 1fv5A20 PHE 9 HB2 0.04 0.01 0.02 -0.04 3.15 3.17 1fv5A20 PHE 9 HB3 0.01 0.04 -0.12 -0.04 3.06 2.95 1fv5A20 PHE 9 HD2 0.02 0.08 -0.06 -0.04 7.28 7.28 1fv5A20 PHE 9 HE2 0.01 0.04 -0.01 -0.04 7.38 7.37 1fv5A20 PHE 9 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 1fv5A20 MET 10 H 0.07 0.26 -0.00 -0.55 8.47 8.25 1fv5A20 MET 10 HA 0.11 0.03 0.58 -0.75 4.52 4.48 1fv5A20 MET 10 HB2 -0.05 -0.00 -0.40 -0.04 2.15 1.66 1fv5A20 MET 10 HB3 -0.00 -0.02 -0.07 -0.04 2.03 1.90 1fv5A20 MET 10 HG2 0.04 -0.04 0.10 -0.04 2.63 2.69 1fv5A20 MET 10 HG3 -0.02 0.05 -0.04 -0.04 2.56 2.51 1fv5A20 MET 10 HE3 -0.00 0.01 -0.10 -0.04 2.10 1.96 1fv5A20 CYS 11 H 0.08 0.43 0.08 -0.55 8.50 8.54 1fv5A20 CYS 11 HA 0.07 0.17 0.75 -0.75 4.58 4.82 1fv5A20 CYS 11 HB2 0.06 0.06 0.16 -0.04 2.97 3.21 1fv5A20 CYS 11 HB3 0.07 -0.06 0.27 -0.04 2.97 3.21 1fv5A20 LEU 12 H 0.04 0.37 0.13 -0.55 8.37 8.36 1fv5A20 LEU 12 HA 0.02 0.04 0.36 -0.75 4.35 4.02 1fv5A20 LEU 12 HB2 0.02 0.06 0.04 -0.04 1.64 1.72 1fv5A20 LEU 12 HB3 0.01 0.03 0.02 -0.04 1.64 1.66 1fv5A20 LEU 12 HG 0.01 -0.04 -0.04 -0.04 1.64 1.53 1fv5A20 LEU 12 HD13 0.01 0.03 0.09 -0.04 0.93 1.02 1fv5A20 LEU 12 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 1fv5A20 PRO 13 HA 0.03 0.07 0.30 -0.51 4.44 4.34 1fv5A20 PRO 13 HB2 0.07 -0.01 -0.05 -0.04 2.28 2.24 1fv5A20 PRO 13 HB3 0.04 0.07 0.04 -0.04 2.02 2.12 1fv5A20 PRO 13 HG2 0.05 0.05 0.03 -0.04 2.03 2.12 1fv5A20 PRO 13 HG3 0.03 0.08 0.06 -0.04 2.03 2.16 1fv5A20 PRO 13 HD2 0.06 -0.09 0.00 -0.04 3.68 3.61 1fv5A20 PRO 13 HD3 0.03 0.14 0.15 -0.04 3.65 3.93 1fv5A20 CYS 14 H 0.08 -0.04 -0.56 -0.55 8.50 7.44 1fv5A20 CYS 14 HA 0.06 0.22 0.92 -0.75 4.58 5.02 1fv5A20 CYS 14 HB2 0.12 0.04 -0.01 -0.04 2.97 3.07 1fv5A20 CYS 14 HB3 0.13 -0.05 -0.09 -0.04 2.97 2.93 1fv5A20 GLY 15 H 0.06 0.26 0.08 -0.55 8.43 8.27 1fv5A20 GLY 15 HA2 0.02 -0.07 0.33 -0.51 4.01 3.78 1fv5A20 GLY 15 HA3 0.02 0.16 0.71 -0.51 4.01 4.39 1fv5A20 ILE 16 H 0.03 0.27 0.06 -0.55 8.25 8.06 1fv5A20 ILE 16 HA -0.05 0.15 0.66 -0.75 4.18 4.19 1fv5A20 ILE 16 HB -0.05 -0.10 0.06 -0.04 1.89 1.77 1fv5A20 ILE 16 HG12 -0.01 0.24 -0.19 -0.04 1.49 1.49 1fv5A20 ILE 16 HG13 0.04 -0.14 -0.90 -0.04 1.21 0.17 1fv5A20 ILE 16 HG23 -0.30 -0.00 -0.13 -0.04 0.93 0.46 1fv5A20 ILE 16 HD13 0.08 -0.01 -0.12 -0.04 0.88 0.79 1fv5A20 ALA 17 H -0.05 0.23 0.05 -0.55 8.40 8.09 1fv5A20 ALA 17 HA 0.10 -0.02 0.76 -0.75 4.34 4.41 1fv5A20 ALA 17 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 1fv5A20 PHE 18 H 0.29 0.12 0.18 -0.55 8.34 8.37 1fv5A20 PHE 18 HA -0.05 0.14 0.65 -0.75 4.62 4.60 1fv5A20 PHE 18 HB2 -0.04 -0.00 0.11 -0.04 3.15 3.18 1fv5A20 PHE 18 HB3 -0.08 -0.05 0.02 -0.04 3.06 2.90 1fv5A20 PHE 18 HD2 -0.16 0.01 -0.04 -0.04 7.28 7.05 1fv5A20 PHE 18 HE2 -0.42 0.02 -0.05 -0.04 7.38 6.89 1fv5A20 PHE 18 HZ -0.36 0.04 -0.05 -0.04 7.32 6.91 1fv5A20 SER 19 H 0.01 0.16 0.13 -0.55 8.46 8.21 1fv5A20 SER 19 HA -0.07 0.19 0.56 -0.75 4.49 4.41 1fv5A20 SER 19 HB2 -0.04 -0.02 0.14 -0.04 3.95 3.99 1fv5A20 SER 19 HB3 -0.05 0.01 0.22 -0.04 3.93 4.07 1fv5A20 SER 20 H -0.05 0.16 -0.70 -0.55 8.46 7.33 1fv5A20 SER 20 HA -0.27 0.22 0.49 -0.75 4.49 4.18 1fv5A20 SER 20 HB2 -0.02 -0.05 -0.26 -0.04 3.95 3.57 1fv5A20 SER 20 HB3 -0.07 -0.24 -0.06 -0.04 3.93 3.53 1fv5A20 PRO 21 HA -0.03 0.14 0.47 -0.51 4.44 4.51 1fv5A20 PRO 21 HB2 -0.03 0.04 0.03 -0.04 2.28 2.28 1fv5A20 PRO 21 HB3 0.01 0.13 0.05 -0.04 2.02 2.17 1fv5A20 PRO 21 HG2 -0.06 0.10 0.08 -0.04 2.03 2.11 1fv5A20 PRO 21 HG3 -0.12 0.13 0.03 -0.04 2.03 2.03 1fv5A20 PRO 21 HD2 -0.10 0.03 0.23 -0.04 3.68 3.80 1fv5A20 PRO 21 HD3 -0.23 0.23 0.20 -0.04 3.65 3.81 1fv5A20 SER 22 H -0.06 0.23 0.03 -0.55 8.46 8.11 1fv5A20 SER 22 HA -0.04 0.12 0.39 -0.75 4.49 4.21 1fv5A20 SER 22 HB2 -0.03 0.03 0.12 -0.04 3.95 4.02 1fv5A20 SER 22 HB3 -0.04 0.04 -0.07 -0.04 3.93 3.82 1fv5A20 THR 23 H -0.08 0.06 -0.58 -0.55 8.28 7.13 1fv5A20 THR 23 HA -0.14 0.12 0.37 -0.75 4.39 3.98 1fv5A20 THR 23 HB -0.22 0.07 -0.07 -0.04 4.32 4.06 1fv5A20 THR 23 HG23 0.03 0.02 -0.02 -0.04 1.22 1.21 1fv5A20 LEU 24 H -0.16 0.32 -0.33 -0.55 8.37 7.65 1fv5A20 LEU 24 HA -0.33 0.01 0.44 -0.75 4.35 3.72 1fv5A20 LEU 24 HB2 -0.03 0.12 0.11 -0.04 1.64 1.79 1fv5A20 LEU 24 HB3 -0.03 -0.06 0.09 -0.04 1.64 1.61 1fv5A20 LEU 24 HG -0.04 0.05 0.40 -0.04 1.64 2.00 1fv5A20 LEU 24 HD13 0.12 -0.04 0.05 -0.04 0.93 1.02 1fv5A20 LEU 24 HD23 0.00 -0.03 0.03 -0.04 0.89 0.86 1fv5A20 GLU 25 H -0.07 0.37 -0.21 -0.55 8.60 8.13 1fv5A20 GLU 25 HA -0.03 0.06 0.37 -0.75 4.29 3.94 1fv5A20 GLU 25 HB2 -0.03 -0.00 0.12 -0.04 2.09 2.14 1fv5A20 GLU 25 HB3 -0.02 0.09 0.01 -0.04 1.99 2.03 1fv5A20 GLU 25 HG2 -0.01 0.00 0.06 -0.04 2.34 2.35 1fv5A20 GLU 25 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 1fv5A20 ALA 26 H -0.10 0.25 -0.50 -0.55 8.40 7.50 1fv5A20 ALA 26 HA 0.02 0.10 0.51 -0.75 4.34 4.21 1fv5A20 ALA 26 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 1fv5A20 HIS 27 H -0.15 0.45 -0.11 -0.55 8.41 8.06 1fv5A20 HIS 27 HA -0.10 0.07 0.60 -0.75 4.63 4.45 1fv5A20 HIS 27 HB2 -0.78 0.02 0.11 -0.04 3.26 2.57 1fv5A20 HIS 27 HB3 -0.37 0.07 0.27 -0.04 3.20 3.12 1fv5A20 HIS 27 HD2 -0.02 0.02 -0.04 -0.04 6.97 6.87 1fv5A20 HIS 27 HE1 0.23 0.06 -0.06 -0.04 7.75 7.94 1fv5A20 GLN 28 H -0.01 0.95 0.14 -0.55 8.47 9.00 1fv5A20 GLN 28 HA -0.11 0.02 0.41 -0.75 4.36 3.93 1fv5A20 GLN 28 HB2 -0.01 0.16 0.11 -0.04 2.15 2.37 1fv5A20 GLN 28 HB3 -0.03 0.03 -0.03 -0.04 2.02 1.95 1fv5A20 GLN 28 HG2 0.02 -0.08 0.03 -0.04 2.40 2.34 1fv5A20 GLN 28 HG3 0.02 -0.04 0.00 -0.04 2.39 2.32 1fv5A20 GLN 28 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.87 1fv5A20 GLN 28 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 1fv5A20 ALA 29 H -0.01 -0.02 -1.04 -0.55 8.40 6.79 1fv5A20 ALA 29 HA -0.06 0.03 0.51 -0.75 4.34 4.07 1fv5A20 ALA 29 HB3 0.12 -0.02 0.12 -0.04 1.41 1.59 1fv5A20 TYR 30 H 0.15 0.24 0.02 -0.55 8.29 8.14 1fv5A20 TYR 30 HA -0.03 0.19 0.71 -0.75 4.56 4.68 1fv5A20 TYR 30 HB2 0.03 -0.05 -0.01 -0.04 3.06 2.99 1fv5A20 TYR 30 HB3 -0.02 -0.03 0.15 -0.04 2.98 3.04 1fv5A20 TYR 30 HD2 0.01 -0.07 -0.10 -0.04 7.15 6.95 1fv5A20 TYR 30 HE2 0.01 -0.05 -0.00 -0.04 6.85 6.77 1fv5A20 TYR 31 H 0.05 0.36 0.15 -0.55 8.29 8.29 1fv5A20 TYR 31 HA -0.05 0.12 0.84 -0.75 4.56 4.72 1fv5A20 TYR 31 HB2 -0.23 0.01 0.44 -0.04 3.06 3.24 1fv5A20 TYR 31 HB3 -0.49 -0.10 0.14 -0.04 2.98 2.49 1fv5A20 TYR 31 HD2 0.15 0.02 -0.04 -0.04 7.15 7.24 1fv5A20 TYR 31 HE2 0.11 -0.02 -0.03 -0.04 6.85 6.87 1fv5A20 CYS 32 H -0.61 0.19 0.09 -0.55 8.50 7.62 1fv5A20 CYS 32 HA -0.10 -0.04 0.39 -0.75 4.58 4.07 1fv5A20 CYS 32 HB2 -0.43 -0.05 0.03 -0.04 2.97 2.48 1fv5A20 CYS 32 HB3 -0.10 0.03 -0.09 -0.04 2.97 2.76 1fv5A20 SER 33 H -0.09 0.01 0.14 -0.55 8.46 7.97 1fv5A20 SER 33 HA -0.12 -0.00 0.30 -0.75 4.49 3.91 1fv5A20 SER 33 HB2 -0.05 -0.06 -0.38 -0.04 3.95 3.42 1fv5A20 SER 33 HB3 -0.04 0.02 -0.02 -0.04 3.93 3.84 1fv5A20 HIS 34 H 0.02 0.06 0.04 -0.55 8.41 7.98 1fv5A20 HIS 34 HA -0.06 0.29 0.88 -0.75 4.63 4.99 1fv5A20 HIS 34 HB2 -0.03 -0.09 0.14 -0.04 3.26 3.25 1fv5A20 HIS 34 HB3 -0.03 0.03 0.02 -0.04 3.20 3.18 1fv5A20 HIS 34 HD2 0.01 0.06 -0.01 -0.04 6.97 6.99 1fv5A20 HIS 34 HE1 -0.01 -0.04 -0.04 -0.04 7.75 7.62 1fv5A20 ARG 35 H -0.14 0.33 -0.05 -0.55 8.46 8.05 1fv5A20 ARG 35 HA -0.07 -0.03 0.54 -0.75 4.34 4.03 1fv5A20 ARG 35 HB2 -0.26 0.23 0.10 -0.04 1.90 1.93 1fv5A20 ARG 35 HB3 -0.18 -0.06 0.00 -0.04 1.80 1.52 1fv5A20 ARG 35 HG2 -0.08 -0.13 -0.03 -0.04 1.67 1.39 1fv5A20 ARG 35 HG3 -0.11 0.15 -0.05 -0.04 1.67 1.61 1fv5A20 ARG 35 HD2 -0.07 -0.03 0.04 -0.04 3.22 3.12 1fv5A20 ARG 35 HD3 -0.11 0.09 0.07 -0.04 3.22 3.24 1fv5A20 ILE 36 H -0.06 0.06 0.10 -0.55 8.25 7.80 1fv5A20 ILE 36 HA -0.06 0.24 0.60 -0.75 4.18 4.21 1fv5A20 ILE 36 HB -0.02 0.10 -0.21 -0.04 1.89 1.72 1fv5A20 ILE 36 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.44 1fv5A20 ILE 36 HG13 -0.00 0.02 0.07 -0.04 1.21 1.25 1fv5A20 ILE 36 HG23 -0.02 -0.01 0.04 -0.04 0.93 0.91 1fv5A20 ILE 36 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.83