============================================================================= 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 -6.669 1.154 -5.923 -99.200 -91.000 PHE 18 1.000 -1.531 -5.593 -3.314 -99.200 -91.000 HIS 27 0.900 3.348 -4.769 -1.666 -99.200 -91.000 TYR 30 0.840 6.305 -8.666 8.632 -99.200 -91.000 TYR 31 0.840 4.208 -10.529 -1.122 -99.200 -91.000 HIS 34 0.900 14.516 -8.205 3.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fv5A11 GLY 1 HA2 0.00 -0.07 0.19 -0.51 4.01 3.63 1fv5A11 GLY 1 HA3 0.00 -0.07 0.15 -0.51 4.01 3.57 1fv5A11 SER 2 H 0.00 0.10 0.01 -0.55 8.46 8.02 1fv5A11 SER 2 HA -0.00 -0.07 0.34 -0.75 4.49 4.00 1fv5A11 SER 2 HB2 -0.00 0.19 0.03 -0.04 3.95 4.12 1fv5A11 SER 2 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.88 1fv5A11 LEU 3 H -0.00 0.40 0.42 -0.55 8.37 8.64 1fv5A11 LEU 3 HA 0.00 0.01 0.45 -0.75 4.35 4.05 1fv5A11 LEU 3 HB2 0.00 -0.05 0.03 -0.04 1.64 1.58 1fv5A11 LEU 3 HB3 -0.00 -0.04 0.10 -0.04 1.64 1.65 1fv5A11 LEU 3 HG 0.00 0.17 0.12 -0.04 1.64 1.90 1fv5A11 LEU 3 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.84 1fv5A11 LEU 3 HD23 -0.00 -0.02 0.11 -0.04 0.89 0.93 1fv5A11 LEU 4 H 0.00 0.08 0.05 -0.55 8.37 7.95 1fv5A11 LEU 4 HA 0.00 -0.03 0.36 -0.75 4.35 3.93 1fv5A11 LEU 4 HB2 0.00 0.02 -0.49 -0.04 1.64 1.13 1fv5A11 LEU 4 HB3 0.00 0.04 0.16 -0.04 1.64 1.80 1fv5A11 LEU 4 HG 0.00 0.00 -0.02 -0.04 1.64 1.58 1fv5A11 LEU 4 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 1fv5A11 LEU 4 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 1fv5A11 LYS 5 H 0.00 0.56 0.21 -0.55 8.42 8.64 1fv5A11 LYS 5 HA 0.01 0.04 0.52 -0.75 4.32 4.14 1fv5A11 LYS 5 HB2 0.00 0.18 0.11 -0.04 1.87 2.12 1fv5A11 LYS 5 HB3 0.01 -0.01 -0.04 -0.04 1.79 1.71 1fv5A11 LYS 5 HG2 0.00 -0.05 -0.01 -0.04 1.46 1.37 1fv5A11 LYS 5 HG3 0.00 -0.01 0.02 -0.04 1.46 1.44 1fv5A11 LYS 5 HD2 0.00 -0.06 0.01 -0.04 1.69 1.60 1fv5A11 LYS 5 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1fv5A11 LYS 5 HE2 0.01 0.14 0.03 -0.04 2.99 3.12 1fv5A11 LYS 5 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1fv5A11 PRO 6 HA 0.01 0.09 0.38 -0.51 4.44 4.41 1fv5A11 PRO 6 HB2 0.03 -0.05 0.02 -0.04 2.28 2.23 1fv5A11 PRO 6 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1fv5A11 PRO 6 HG2 0.02 -0.01 0.09 -0.04 2.03 2.08 1fv5A11 PRO 6 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 1fv5A11 PRO 6 HD2 0.01 0.01 0.26 -0.04 3.68 3.92 1fv5A11 PRO 6 HD3 0.01 0.41 0.33 -0.04 3.65 4.35 1fv5A11 ALA 7 H 0.01 0.09 0.16 -0.55 8.40 8.11 1fv5A11 ALA 7 HA 0.04 0.13 0.56 -0.75 4.34 4.32 1fv5A11 ALA 7 HB3 0.01 0.02 -0.00 -0.04 1.41 1.40 1fv5A11 ARG 8 H 0.03 0.14 0.16 -0.55 8.46 8.24 1fv5A11 ARG 8 HA -0.11 0.20 0.78 -0.75 4.34 4.45 1fv5A11 ARG 8 HB2 -0.04 -0.06 0.00 -0.04 1.90 1.76 1fv5A11 ARG 8 HB3 -0.11 0.09 0.09 -0.04 1.80 1.83 1fv5A11 ARG 8 HG2 -0.08 0.19 -0.09 -0.04 1.67 1.65 1fv5A11 ARG 8 HG3 -0.07 -0.01 -0.03 -0.04 1.67 1.53 1fv5A11 ARG 8 HD2 -0.18 0.03 0.08 -0.04 3.22 3.11 1fv5A11 ARG 8 HD3 -0.35 -0.07 0.16 -0.04 3.22 2.92 1fv5A11 PHE 9 H -0.45 0.28 0.17 -0.55 8.34 7.78 1fv5A11 PHE 9 HA 0.03 0.13 0.53 -0.75 4.62 4.56 1fv5A11 PHE 9 HB2 0.06 -0.25 0.06 -0.04 3.15 2.98 1fv5A11 PHE 9 HB3 0.02 0.12 -0.29 -0.04 3.06 2.87 1fv5A11 PHE 9 HD2 0.04 -0.02 -0.36 -0.04 7.28 6.90 1fv5A11 PHE 9 HE2 0.02 0.07 -0.11 -0.04 7.38 7.32 1fv5A11 PHE 9 HZ 0.01 0.04 -0.06 -0.04 7.32 7.28 1fv5A11 MET 10 H 0.45 -0.01 0.05 -0.55 8.47 8.41 1fv5A11 MET 10 HA 0.24 -0.25 0.44 -0.75 4.52 4.19 1fv5A11 MET 10 HB2 0.23 -0.02 -0.40 -0.04 2.15 1.92 1fv5A11 MET 10 HB3 0.02 0.11 0.21 -0.04 2.03 2.33 1fv5A11 MET 10 HG2 0.04 0.16 0.11 -0.04 2.63 2.90 1fv5A11 MET 10 HG3 0.17 -0.08 0.10 -0.04 2.56 2.71 1fv5A11 MET 10 HE3 -0.01 0.02 -0.11 -0.04 2.10 1.96 1fv5A11 CYS 11 H 0.01 0.16 0.05 -0.55 8.50 8.16 1fv5A11 CYS 11 HA 0.05 0.18 0.72 -0.75 4.58 4.78 1fv5A11 CYS 11 HB2 -0.10 -0.09 0.02 -0.04 2.97 2.75 1fv5A11 CYS 11 HB3 -0.04 -0.05 0.11 -0.04 2.97 2.94 1fv5A11 LEU 12 H 0.02 0.31 0.02 -0.55 8.37 8.17 1fv5A11 LEU 12 HA -0.00 0.06 0.35 -0.75 4.35 4.00 1fv5A11 LEU 12 HB2 0.00 0.04 0.06 -0.04 1.64 1.70 1fv5A11 LEU 12 HB3 -0.01 -0.00 0.05 -0.04 1.64 1.65 1fv5A11 LEU 12 HG -0.01 0.01 0.02 -0.04 1.64 1.62 1fv5A11 LEU 12 HD13 -0.00 0.02 0.07 -0.04 0.93 0.98 1fv5A11 LEU 12 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.84 1fv5A11 PRO 13 HA 0.01 0.13 0.45 -0.51 4.44 4.52 1fv5A11 PRO 13 HB2 0.03 0.05 0.19 -0.04 2.28 2.50 1fv5A11 PRO 13 HB3 0.02 0.03 0.07 -0.04 2.02 2.09 1fv5A11 PRO 13 HG2 0.05 0.04 -0.04 -0.04 2.03 2.03 1fv5A11 PRO 13 HG3 0.03 0.05 0.03 -0.04 2.03 2.10 1fv5A11 PRO 13 HD2 0.04 -0.06 -0.17 -0.04 3.68 3.45 1fv5A11 PRO 13 HD3 0.02 0.11 0.10 -0.04 3.65 3.83 1fv5A11 CYS 14 H 0.01 0.45 -0.40 -0.55 8.50 8.01 1fv5A11 CYS 14 HA 0.04 0.12 0.59 -0.75 4.58 4.57 1fv5A11 CYS 14 HB2 0.07 -0.01 -0.30 -0.04 2.97 2.69 1fv5A11 CYS 14 HB3 0.04 -0.17 -0.03 -0.04 2.97 2.77 1fv5A11 GLY 15 H -0.01 0.42 0.17 -0.55 8.43 8.46 1fv5A11 GLY 15 HA2 -0.02 0.04 0.39 -0.51 4.01 3.91 1fv5A11 GLY 15 HA3 -0.01 0.21 0.95 -0.51 4.01 4.64 1fv5A11 ILE 16 H -0.06 0.05 -0.13 -0.55 8.25 7.56 1fv5A11 ILE 16 HA -0.13 0.17 0.62 -0.75 4.18 4.09 1fv5A11 ILE 16 HB -0.35 -0.07 -0.02 -0.04 1.89 1.41 1fv5A11 ILE 16 HG12 -0.05 0.04 -0.03 -0.04 1.49 1.40 1fv5A11 ILE 16 HG13 -0.04 0.00 -0.14 -0.04 1.21 0.98 1fv5A11 ILE 16 HG23 -0.48 -0.01 -0.04 -0.04 0.93 0.35 1fv5A11 ILE 16 HD13 0.11 0.02 -0.05 -0.04 0.88 0.91 1fv5A11 ALA 17 H -0.24 0.23 0.11 -0.55 8.40 7.95 1fv5A11 ALA 17 HA -0.07 -0.05 0.87 -0.75 4.34 4.35 1fv5A11 ALA 17 HB3 -0.01 0.04 0.00 -0.04 1.41 1.41 1fv5A11 PHE 18 H 0.08 -0.04 0.12 -0.55 8.34 7.95 1fv5A11 PHE 18 HA -0.06 0.21 0.60 -0.75 4.62 4.61 1fv5A11 PHE 18 HB2 -0.01 -0.09 0.15 -0.04 3.15 3.16 1fv5A11 PHE 18 HB3 -0.11 -0.20 0.26 -0.04 3.06 2.97 1fv5A11 PHE 18 HD2 -0.08 -0.01 0.01 -0.04 7.28 7.16 1fv5A11 PHE 18 HE2 -0.27 0.06 -0.05 -0.04 7.38 7.08 1fv5A11 PHE 18 HZ 0.04 0.08 -0.06 -0.04 7.32 7.35 1fv5A11 SER 19 H 0.03 0.03 0.18 -0.55 8.46 8.15 1fv5A11 SER 19 HA -0.69 0.17 0.53 -0.75 4.49 3.74 1fv5A11 SER 19 HB2 -0.07 -0.03 -0.09 -0.04 3.95 3.71 1fv5A11 SER 19 HB3 -0.14 0.02 0.20 -0.04 3.93 3.97 1fv5A11 SER 20 H -0.26 0.05 0.18 -0.55 8.46 7.89 1fv5A11 SER 20 HA -0.19 0.28 0.53 -0.75 4.49 4.35 1fv5A11 SER 20 HB2 -0.11 0.15 -0.29 -0.04 3.95 3.65 1fv5A11 SER 20 HB3 -0.12 -0.28 0.03 -0.04 3.93 3.52 1fv5A11 PRO 21 HA -0.02 0.09 0.51 -0.51 4.44 4.52 1fv5A11 PRO 21 HB2 -0.00 0.09 0.23 -0.04 2.28 2.56 1fv5A11 PRO 21 HB3 0.04 0.09 0.07 -0.04 2.02 2.17 1fv5A11 PRO 21 HG2 -0.02 0.06 0.02 -0.04 2.03 2.05 1fv5A11 PRO 21 HG3 0.00 0.11 0.05 -0.04 2.03 2.15 1fv5A11 PRO 21 HD2 -0.06 0.12 0.13 -0.04 3.68 3.83 1fv5A11 PRO 21 HD3 -0.06 0.18 0.13 -0.04 3.65 3.86 1fv5A11 SER 22 H -0.14 0.11 -0.56 -0.55 8.46 7.32 1fv5A11 SER 22 HA -0.07 0.28 0.81 -0.75 4.49 4.75 1fv5A11 SER 22 HB2 -0.07 0.02 -0.19 -0.04 3.95 3.67 1fv5A11 SER 22 HB3 -0.10 0.00 -0.03 -0.04 3.93 3.76 1fv5A11 THR 23 H -0.23 0.12 0.11 -0.55 8.28 7.73 1fv5A11 THR 23 HA -0.29 0.18 0.44 -0.75 4.39 3.96 1fv5A11 THR 23 HB -1.35 -0.02 0.06 -0.04 4.32 2.96 1fv5A11 THR 23 HG23 -0.10 0.04 0.05 -0.04 1.22 1.17 1fv5A11 LEU 24 H -0.38 0.12 -0.19 -0.55 8.37 7.37 1fv5A11 LEU 24 HA -0.31 0.07 0.43 -0.75 4.35 3.79 1fv5A11 LEU 24 HB2 -0.04 0.11 -0.03 -0.04 1.64 1.64 1fv5A11 LEU 24 HB3 0.03 0.07 0.03 -0.04 1.64 1.73 1fv5A11 LEU 24 HG -0.12 0.08 0.30 -0.04 1.64 1.85 1fv5A11 LEU 24 HD13 0.16 -0.01 0.05 -0.04 0.93 1.08 1fv5A11 LEU 24 HD23 -0.15 -0.08 0.07 -0.04 0.89 0.69 1fv5A11 GLU 25 H -0.11 0.10 -0.37 -0.55 8.60 7.67 1fv5A11 GLU 25 HA -0.01 0.10 0.35 -0.75 4.29 3.98 1fv5A11 GLU 25 HB2 -0.04 -0.03 0.06 -0.04 2.09 2.04 1fv5A11 GLU 25 HB3 -0.04 0.10 0.00 -0.04 1.99 2.01 1fv5A11 GLU 25 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.34 1fv5A11 GLU 25 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 1fv5A11 ALA 26 H -0.12 0.20 -0.48 -0.55 8.40 7.46 1fv5A11 ALA 26 HA 0.01 0.12 0.50 -0.75 4.34 4.22 1fv5A11 ALA 26 HB3 -0.09 0.02 0.08 -0.04 1.41 1.38 1fv5A11 HIS 27 H -0.02 0.43 -0.13 -0.55 8.41 8.14 1fv5A11 HIS 27 HA 0.19 0.06 0.55 -0.75 4.63 4.68 1fv5A11 HIS 27 HB2 0.31 -0.00 0.09 -0.04 3.26 3.61 1fv5A11 HIS 27 HB3 0.11 0.03 0.25 -0.04 3.20 3.55 1fv5A11 HIS 27 HD2 0.18 0.05 -0.16 -0.04 6.97 6.99 1fv5A11 HIS 27 HE1 0.16 0.06 -0.11 -0.04 7.75 7.81 1fv5A11 GLN 28 H 0.14 0.93 0.12 -0.55 8.47 9.11 1fv5A11 GLN 28 HA 0.02 0.03 0.41 -0.75 4.36 4.06 1fv5A11 GLN 28 HB2 0.07 0.13 0.10 -0.04 2.15 2.41 1fv5A11 GLN 28 HB3 0.02 0.05 -0.05 -0.04 2.02 2.00 1fv5A11 GLN 28 HG2 0.13 -0.06 0.02 -0.04 2.40 2.45 1fv5A11 GLN 28 HG3 0.07 -0.04 -0.02 -0.04 2.39 2.36 1fv5A11 GLN 28 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 1fv5A11 GLN 28 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1fv5A11 ALA 29 H 0.03 -0.01 -1.00 -0.55 8.40 6.87 1fv5A11 ALA 29 HA -0.08 0.05 0.48 -0.75 4.34 4.04 1fv5A11 ALA 29 HB3 0.12 0.01 0.13 -0.04 1.41 1.63 1fv5A11 TYR 30 H 0.15 0.26 0.05 -0.55 8.29 8.19 1fv5A11 TYR 30 HA 0.02 0.23 0.65 -0.75 4.56 4.71 1fv5A11 TYR 30 HB2 0.06 -0.05 -0.02 -0.04 3.06 3.01 1fv5A11 TYR 30 HB3 0.06 -0.04 0.18 -0.04 2.98 3.14 1fv5A11 TYR 30 HD2 0.03 -0.08 -0.10 -0.04 7.15 6.96 1fv5A11 TYR 30 HE2 0.02 -0.06 0.00 -0.04 6.85 6.78 1fv5A11 TYR 31 H 0.06 0.39 0.21 -0.55 8.29 8.41 1fv5A11 TYR 31 HA -0.04 0.18 0.98 -0.75 4.56 4.92 1fv5A11 TYR 31 HB2 0.02 0.03 0.21 -0.04 3.06 3.28 1fv5A11 TYR 31 HB3 -0.24 -0.09 0.07 -0.04 2.98 2.68 1fv5A11 TYR 31 HD2 0.21 0.01 -0.06 -0.04 7.15 7.27 1fv5A11 TYR 31 HE2 0.08 -0.02 -0.00 -0.04 6.85 6.87 1fv5A11 CYS 32 H -0.29 0.65 0.19 -0.55 8.50 8.50 1fv5A11 CYS 32 HA -0.28 -0.02 0.52 -0.75 4.58 4.04 1fv5A11 CYS 32 HB2 -0.30 -0.09 -0.13 -0.04 2.97 2.41 1fv5A11 CYS 32 HB3 -0.08 0.06 0.13 -0.04 2.97 3.04 1fv5A11 SER 33 H -0.13 0.18 0.23 -0.55 8.46 8.19 1fv5A11 SER 33 HA -0.17 0.02 0.29 -0.75 4.49 3.88 1fv5A11 SER 33 HB2 -0.03 0.13 -0.20 -0.04 3.95 3.81 1fv5A11 SER 33 HB3 -0.04 -0.11 0.12 -0.04 3.93 3.86 1fv5A11 HIS 34 H -0.02 0.07 0.05 -0.55 8.41 7.97 1fv5A11 HIS 34 HA -0.01 0.20 0.55 -0.75 4.63 4.61 1fv5A11 HIS 34 HB2 -0.01 -0.05 0.17 -0.04 3.26 3.33 1fv5A11 HIS 34 HB3 -0.01 0.00 0.10 -0.04 3.20 3.25 1fv5A11 HIS 34 HD2 0.03 0.08 -0.05 -0.04 6.97 6.98 1fv5A11 HIS 34 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1fv5A11 ARG 35 H -0.02 0.51 -0.09 -0.55 8.46 8.31 1fv5A11 ARG 35 HA -0.02 -0.06 0.52 -0.75 4.34 4.03 1fv5A11 ARG 35 HB2 -0.08 0.22 0.06 -0.04 1.90 2.06 1fv5A11 ARG 35 HB3 -0.15 0.10 0.12 -0.04 1.80 1.83 1fv5A11 ARG 35 HG2 -0.03 -0.12 0.02 -0.04 1.67 1.50 1fv5A11 ARG 35 HG3 -0.05 0.01 0.02 -0.04 1.67 1.61 1fv5A11 ARG 35 HD2 -0.07 0.05 0.02 -0.04 3.22 3.18 1fv5A11 ARG 35 HD3 -0.11 0.04 -0.13 -0.04 3.22 2.97 1fv5A11 ILE 36 H -0.01 0.12 0.14 -0.55 8.25 7.95 1fv5A11 ILE 36 HA -0.04 0.22 0.55 -0.75 4.18 4.16 1fv5A11 ILE 36 HB 0.01 0.08 -0.28 -0.04 1.89 1.66 1fv5A11 ILE 36 HG12 -0.00 -0.04 0.03 -0.04 1.49 1.44 1fv5A11 ILE 36 HG13 0.00 0.02 0.06 -0.04 1.21 1.25 1fv5A11 ILE 36 HG23 -0.00 0.01 0.00 -0.04 0.93 0.90 1fv5A11 ILE 36 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.84