============================================================================= 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 -7.633 1.057 -5.802 -99.200 -91.000 PHE 18 1.000 -1.336 -6.341 -3.701 -99.200 -91.000 HIS 27 0.900 3.398 -5.105 -1.720 -99.200 -91.000 TYR 30 0.840 5.944 -9.150 8.582 -99.200 -91.000 TYR 31 0.840 4.302 -10.439 -1.467 -99.200 -91.000 HIS 34 0.900 13.209 -8.446 2.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fv5A4 GLY 1 HA2 0.01 0.01 0.10 -0.51 4.01 3.63 1fv5A4 GLY 1 HA3 0.01 -0.07 0.13 -0.51 4.01 3.57 1fv5A4 SER 2 H 0.01 0.09 0.02 -0.55 8.46 8.04 1fv5A4 SER 2 HA 0.01 -0.05 0.40 -0.75 4.49 4.10 1fv5A4 SER 2 HB2 0.00 -0.02 -0.34 -0.04 3.95 3.55 1fv5A4 SER 2 HB3 0.00 0.02 0.27 -0.04 3.93 4.18 1fv5A4 LEU 3 H 0.00 0.74 0.37 -0.55 8.37 8.93 1fv5A4 LEU 3 HA 0.00 0.15 0.73 -0.75 4.35 4.48 1fv5A4 LEU 3 HB2 0.00 -0.11 0.12 -0.04 1.64 1.61 1fv5A4 LEU 3 HB3 0.00 0.02 -0.06 -0.04 1.64 1.56 1fv5A4 LEU 3 HG 0.00 0.10 -0.01 -0.04 1.64 1.69 1fv5A4 LEU 3 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1fv5A4 LEU 3 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 1fv5A4 LEU 4 H 0.00 0.09 0.05 -0.55 8.37 7.96 1fv5A4 LEU 4 HA 0.00 -0.03 0.37 -0.75 4.35 3.94 1fv5A4 LEU 4 HB2 0.00 0.14 -0.36 -0.04 1.64 1.38 1fv5A4 LEU 4 HB3 0.00 0.02 0.14 -0.04 1.64 1.76 1fv5A4 LEU 4 HG -0.00 0.01 -0.01 -0.04 1.64 1.60 1fv5A4 LEU 4 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 1fv5A4 LEU 4 HD23 0.00 -0.03 -0.02 -0.04 0.89 0.80 1fv5A4 LYS 5 H 0.00 0.48 0.37 -0.55 8.42 8.72 1fv5A4 LYS 5 HA 0.00 0.01 0.47 -0.75 4.32 4.04 1fv5A4 LYS 5 HB2 0.01 0.28 0.09 -0.04 1.87 2.20 1fv5A4 LYS 5 HB3 0.01 0.00 0.01 -0.04 1.79 1.76 1fv5A4 LYS 5 HG2 0.00 -0.07 0.02 -0.04 1.46 1.37 1fv5A4 LYS 5 HG3 0.00 0.01 0.09 -0.04 1.46 1.52 1fv5A4 LYS 5 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.62 1fv5A4 LYS 5 HD3 0.00 0.07 0.02 -0.04 1.68 1.73 1fv5A4 LYS 5 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 1fv5A4 LYS 5 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.94 1fv5A4 PRO 6 HA 0.02 -0.04 0.32 -0.51 4.44 4.23 1fv5A4 PRO 6 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 1fv5A4 PRO 6 HB3 0.03 0.03 0.06 -0.04 2.02 2.09 1fv5A4 PRO 6 HG2 0.01 -0.03 0.06 -0.04 2.03 2.02 1fv5A4 PRO 6 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1fv5A4 PRO 6 HD2 0.00 0.08 0.16 -0.04 3.68 3.88 1fv5A4 PRO 6 HD3 0.00 0.16 0.22 -0.04 3.65 3.99 1fv5A4 ALA 7 H 0.03 0.06 0.14 -0.55 8.40 8.08 1fv5A4 ALA 7 HA 0.03 0.15 0.58 -0.75 4.34 4.34 1fv5A4 ALA 7 HB3 0.02 -0.00 0.06 -0.04 1.41 1.45 1fv5A4 ARG 8 H 0.04 0.07 0.11 -0.55 8.46 8.12 1fv5A4 ARG 8 HA 0.15 0.26 0.77 -0.75 4.34 4.77 1fv5A4 ARG 8 HB2 -0.03 -0.02 -0.00 -0.04 1.90 1.81 1fv5A4 ARG 8 HB3 -0.13 -0.07 0.03 -0.04 1.80 1.59 1fv5A4 ARG 8 HG2 -0.05 0.02 -0.03 -0.04 1.67 1.57 1fv5A4 ARG 8 HG3 0.01 0.16 -0.45 -0.04 1.67 1.35 1fv5A4 ARG 8 HD2 -0.01 0.04 -0.08 -0.04 3.22 3.12 1fv5A4 ARG 8 HD3 -0.02 -0.04 -0.07 -0.04 3.22 3.05 1fv5A4 PHE 9 H -0.28 0.22 -0.02 -0.55 8.34 7.70 1fv5A4 PHE 9 HA -0.01 0.18 0.85 -0.75 4.62 4.89 1fv5A4 PHE 9 HB2 0.01 -0.02 -0.15 -0.04 3.15 2.95 1fv5A4 PHE 9 HB3 -0.00 0.03 -0.18 -0.04 3.06 2.87 1fv5A4 PHE 9 HD2 0.02 -0.02 -0.15 -0.04 7.28 7.09 1fv5A4 PHE 9 HE2 0.01 0.07 -0.02 -0.04 7.38 7.40 1fv5A4 PHE 9 HZ 0.00 0.01 -0.01 -0.04 7.32 7.29 1fv5A4 MET 10 H -0.02 0.28 -0.12 -0.55 8.47 8.06 1fv5A4 MET 10 HA -0.01 0.02 0.57 -0.75 4.52 4.35 1fv5A4 MET 10 HB2 -0.25 0.19 -0.15 -0.04 2.15 1.91 1fv5A4 MET 10 HB3 -0.14 -0.03 -0.09 -0.04 2.03 1.73 1fv5A4 MET 10 HG2 -0.05 -0.06 -0.55 -0.04 2.63 1.92 1fv5A4 MET 10 HG3 -0.07 -0.03 -0.18 -0.04 2.56 2.24 1fv5A4 MET 10 HE3 -0.05 -0.00 -0.16 -0.04 2.10 1.84 1fv5A4 CYS 11 H -0.00 0.38 0.06 -0.55 8.50 8.40 1fv5A4 CYS 11 HA -0.00 0.16 0.67 -0.75 4.58 4.66 1fv5A4 CYS 11 HB2 -0.13 0.04 0.14 -0.04 2.97 2.98 1fv5A4 CYS 11 HB3 -0.04 -0.05 0.23 -0.04 2.97 3.06 1fv5A4 LEU 12 H -0.01 0.40 0.14 -0.55 8.37 8.36 1fv5A4 LEU 12 HA -0.01 0.04 0.33 -0.75 4.35 3.95 1fv5A4 LEU 12 HB2 -0.00 0.06 0.05 -0.04 1.64 1.71 1fv5A4 LEU 12 HB3 -0.01 0.03 0.04 -0.04 1.64 1.66 1fv5A4 LEU 12 HG -0.03 0.00 0.02 -0.04 1.64 1.59 1fv5A4 LEU 12 HD13 -0.01 0.04 0.09 -0.04 0.93 1.01 1fv5A4 LEU 12 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.82 1fv5A4 PRO 13 HA 0.02 0.09 0.31 -0.51 4.44 4.36 1fv5A4 PRO 13 HB2 0.05 0.03 -0.10 -0.04 2.28 2.23 1fv5A4 PRO 13 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 1fv5A4 PRO 13 HG2 0.03 0.06 0.02 -0.04 2.03 2.10 1fv5A4 PRO 13 HG3 0.02 0.07 0.05 -0.04 2.03 2.12 1fv5A4 PRO 13 HD2 0.02 -0.04 -0.09 -0.04 3.68 3.53 1fv5A4 PRO 13 HD3 0.01 0.10 0.16 -0.04 3.65 3.87 1fv5A4 CYS 14 H 0.04 0.12 -0.84 -0.55 8.50 7.27 1fv5A4 CYS 14 HA 0.07 0.20 0.87 -0.75 4.58 4.96 1fv5A4 CYS 14 HB2 0.07 -0.03 0.06 -0.04 2.97 3.03 1fv5A4 CYS 14 HB3 0.10 0.01 -0.03 -0.04 2.97 3.01 1fv5A4 GLY 15 H 0.01 0.33 0.16 -0.55 8.43 8.38 1fv5A4 GLY 15 HA2 -0.01 -0.05 0.30 -0.51 4.01 3.74 1fv5A4 GLY 15 HA3 -0.00 0.11 0.52 -0.51 4.01 4.14 1fv5A4 ILE 16 H -0.02 0.23 -0.10 -0.55 8.25 7.81 1fv5A4 ILE 16 HA -0.07 0.19 0.81 -0.75 4.18 4.35 1fv5A4 ILE 16 HB -0.05 -0.10 0.04 -0.04 1.89 1.74 1fv5A4 ILE 16 HG12 -0.04 0.11 -0.22 -0.04 1.49 1.30 1fv5A4 ILE 16 HG13 -0.00 0.01 -0.83 -0.04 1.21 0.34 1fv5A4 ILE 16 HG23 -0.28 -0.00 -0.13 -0.04 0.93 0.48 1fv5A4 ILE 16 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 1fv5A4 ALA 17 H -0.07 0.23 0.03 -0.55 8.40 8.04 1fv5A4 ALA 17 HA 0.02 -0.09 0.75 -0.75 4.34 4.26 1fv5A4 ALA 17 HB3 -0.08 0.03 0.09 -0.04 1.41 1.41 1fv5A4 PHE 18 H 0.29 0.07 0.18 -0.55 8.34 8.34 1fv5A4 PHE 18 HA -0.02 0.16 0.56 -0.75 4.62 4.56 1fv5A4 PHE 18 HB2 0.02 0.03 0.08 -0.04 3.15 3.24 1fv5A4 PHE 18 HB3 0.02 -0.21 0.17 -0.04 3.06 2.99 1fv5A4 PHE 18 HD2 -0.11 -0.02 -0.01 -0.04 7.28 7.10 1fv5A4 PHE 18 HE2 -0.32 0.03 -0.04 -0.04 7.38 7.00 1fv5A4 PHE 18 HZ -0.30 0.04 -0.04 -0.04 7.32 6.98 1fv5A4 SER 19 H 0.21 0.08 0.17 -0.55 8.46 8.36 1fv5A4 SER 19 HA 0.13 0.21 0.63 -0.75 4.49 4.70 1fv5A4 SER 19 HB2 0.03 0.05 0.09 -0.04 3.95 4.08 1fv5A4 SER 19 HB3 0.07 -0.06 0.12 -0.04 3.93 4.01 1fv5A4 SER 20 H 0.17 0.03 0.03 -0.55 8.46 8.15 1fv5A4 SER 20 HA -0.21 0.29 0.62 -0.75 4.49 4.43 1fv5A4 SER 20 HB2 -0.00 -0.04 -0.17 -0.04 3.95 3.70 1fv5A4 SER 20 HB3 -0.04 -0.21 0.04 -0.04 3.93 3.68 1fv5A4 PRO 21 HA 0.04 0.12 0.48 -0.51 4.44 4.57 1fv5A4 PRO 21 HB2 -0.02 0.08 -0.02 -0.04 2.28 2.28 1fv5A4 PRO 21 HB3 -0.01 0.12 0.05 -0.04 2.02 2.14 1fv5A4 PRO 21 HG2 -0.06 -0.03 0.13 -0.04 2.03 2.03 1fv5A4 PRO 21 HG3 -0.10 0.16 0.07 -0.04 2.03 2.13 1fv5A4 PRO 21 HD2 -0.11 0.10 0.24 -0.04 3.68 3.87 1fv5A4 PRO 21 HD3 -0.28 0.25 0.17 -0.04 3.65 3.75 1fv5A4 SER 22 H -0.04 0.22 0.01 -0.55 8.46 8.10 1fv5A4 SER 22 HA -0.03 0.13 0.38 -0.75 4.49 4.22 1fv5A4 SER 22 HB2 -0.01 -0.02 0.02 -0.04 3.95 3.90 1fv5A4 SER 22 HB3 -0.01 0.07 0.03 -0.04 3.93 3.98 1fv5A4 THR 23 H -0.02 0.07 -0.50 -0.55 8.28 7.28 1fv5A4 THR 23 HA -0.03 0.12 0.38 -0.75 4.39 4.10 1fv5A4 THR 23 HB 0.18 0.05 0.05 -0.04 4.32 4.56 1fv5A4 THR 23 HG23 0.10 -0.02 0.01 -0.04 1.22 1.27 1fv5A4 LEU 24 H -0.14 0.28 -0.34 -0.55 8.37 7.62 1fv5A4 LEU 24 HA -0.50 0.02 0.44 -0.75 4.35 3.54 1fv5A4 LEU 24 HB2 -0.07 0.13 0.11 -0.04 1.64 1.77 1fv5A4 LEU 24 HB3 -0.11 -0.05 0.07 -0.04 1.64 1.51 1fv5A4 LEU 24 HG -0.03 0.04 0.36 -0.04 1.64 1.96 1fv5A4 LEU 24 HD13 0.08 -0.02 0.04 -0.04 0.93 0.99 1fv5A4 LEU 24 HD23 -0.08 -0.03 -0.05 -0.04 0.89 0.68 1fv5A4 GLU 25 H -0.08 0.38 -0.19 -0.55 8.60 8.16 1fv5A4 GLU 25 HA -0.05 0.04 0.36 -0.75 4.29 3.89 1fv5A4 GLU 25 HB2 -0.04 -0.02 0.14 -0.04 2.09 2.14 1fv5A4 GLU 25 HB3 -0.03 0.09 0.03 -0.04 1.99 2.04 1fv5A4 GLU 25 HG2 -0.04 0.02 0.02 -0.04 2.34 2.30 1fv5A4 GLU 25 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 1fv5A4 ALA 26 H -0.07 0.27 -0.51 -0.55 8.40 7.54 1fv5A4 ALA 26 HA 0.01 0.09 0.52 -0.75 4.34 4.21 1fv5A4 ALA 26 HB3 0.02 0.01 0.09 -0.04 1.41 1.50 1fv5A4 HIS 27 H -0.10 0.38 -0.10 -0.55 8.41 8.04 1fv5A4 HIS 27 HA 0.07 0.07 0.58 -0.75 4.63 4.59 1fv5A4 HIS 27 HB2 -0.59 0.00 0.10 -0.04 3.26 2.74 1fv5A4 HIS 27 HB3 -0.42 0.06 0.30 -0.04 3.20 3.10 1fv5A4 HIS 27 HD2 -0.07 0.01 -0.09 -0.04 6.97 6.78 1fv5A4 HIS 27 HE1 0.14 0.07 -0.12 -0.04 7.75 7.80 1fv5A4 GLN 28 H -0.00 1.02 0.18 -0.55 8.47 9.12 1fv5A4 GLN 28 HA -0.11 0.00 0.41 -0.75 4.36 3.91 1fv5A4 GLN 28 HB2 -0.02 0.10 0.07 -0.04 2.15 2.25 1fv5A4 GLN 28 HB3 -0.05 0.05 -0.05 -0.04 2.02 1.93 1fv5A4 GLN 28 HG2 0.03 -0.05 0.05 -0.04 2.40 2.38 1fv5A4 GLN 28 HG3 0.01 -0.06 -0.01 -0.04 2.39 2.29 1fv5A4 GLN 28 HE21 -0.03 0.00 0.04 -0.04 6.97 6.94 1fv5A4 GLN 28 HE22 -0.03 -0.00 0.01 -0.04 7.69 7.63 1fv5A4 ALA 29 H -0.07 0.02 -0.96 -0.55 8.40 6.85 1fv5A4 ALA 29 HA -0.23 0.03 0.47 -0.75 4.34 3.85 1fv5A4 ALA 29 HB3 -0.08 0.00 0.13 -0.04 1.41 1.43 1fv5A4 TYR 30 H 0.03 0.24 0.06 -0.55 8.29 8.06 1fv5A4 TYR 30 HA -0.08 0.25 0.74 -0.75 4.56 4.72 1fv5A4 TYR 30 HB2 -0.02 -0.04 0.01 -0.04 3.06 2.97 1fv5A4 TYR 30 HB3 -0.07 -0.03 0.15 -0.04 2.98 2.99 1fv5A4 TYR 30 HD2 -0.02 -0.01 -0.00 -0.04 7.15 7.08 1fv5A4 TYR 30 HE2 -0.00 -0.05 -0.01 -0.04 6.85 6.75 1fv5A4 TYR 31 H -0.02 0.38 0.21 -0.55 8.29 8.31 1fv5A4 TYR 31 HA -0.09 0.15 0.90 -0.75 4.56 4.77 1fv5A4 TYR 31 HB2 -0.05 -0.01 0.26 -0.04 3.06 3.23 1fv5A4 TYR 31 HB3 -0.47 -0.09 0.10 -0.04 2.98 2.47 1fv5A4 TYR 31 HD2 0.09 0.00 -0.03 -0.04 7.15 7.18 1fv5A4 TYR 31 HE2 0.11 -0.02 -0.01 -0.04 6.85 6.89 1fv5A4 CYS 32 H -0.39 0.67 0.14 -0.55 8.50 8.38 1fv5A4 CYS 32 HA -0.19 -0.03 0.51 -0.75 4.58 4.11 1fv5A4 CYS 32 HB2 -0.43 -0.09 -0.11 -0.04 2.97 2.30 1fv5A4 CYS 32 HB3 -0.13 0.07 0.10 -0.04 2.97 2.97 1fv5A4 SER 33 H -0.07 0.10 0.18 -0.55 8.46 8.13 1fv5A4 SER 33 HA -0.08 0.02 0.29 -0.75 4.49 3.96 1fv5A4 SER 33 HB2 -0.02 0.12 -0.16 -0.04 3.95 3.85 1fv5A4 SER 33 HB3 0.04 -0.10 0.10 -0.04 3.93 3.92 1fv5A4 HIS 34 H 0.11 0.06 0.01 -0.55 8.41 8.06 1fv5A4 HIS 34 HA 0.02 0.33 0.82 -0.75 4.63 5.05 1fv5A4 HIS 34 HB2 0.01 -0.06 0.15 -0.04 3.26 3.32 1fv5A4 HIS 34 HB3 0.02 0.01 0.09 -0.04 3.20 3.27 1fv5A4 HIS 34 HD2 0.00 0.02 -0.05 -0.04 6.97 6.90 1fv5A4 HIS 34 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.62 1fv5A4 ARG 35 H -0.01 0.36 -0.20 -0.55 8.46 8.06 1fv5A4 ARG 35 HA 0.03 0.02 0.59 -0.75 4.34 4.22 1fv5A4 ARG 35 HB2 -0.01 -0.06 0.03 -0.04 1.90 1.82 1fv5A4 ARG 35 HB3 -0.04 0.13 0.11 -0.04 1.80 1.96 1fv5A4 ARG 35 HG2 -0.01 0.06 -0.20 -0.04 1.67 1.47 1fv5A4 ARG 35 HG3 -0.01 -0.05 -0.01 -0.04 1.67 1.56 1fv5A4 ARG 35 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.06 1fv5A4 ARG 35 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1fv5A4 ILE 36 H 0.02 0.18 0.11 -0.55 8.25 8.01 1fv5A4 ILE 36 HA 0.01 0.29 0.73 -0.75 4.18 4.46 1fv5A4 ILE 36 HB 0.05 0.08 -0.15 -0.04 1.89 1.83 1fv5A4 ILE 36 HG12 0.02 -0.04 0.04 -0.04 1.49 1.47 1fv5A4 ILE 36 HG13 0.03 0.03 0.06 -0.04 1.21 1.29 1fv5A4 ILE 36 HG23 0.02 0.01 0.06 -0.04 0.93 0.98 1fv5A4 ILE 36 HD13 0.05 -0.00 -0.01 -0.04 0.88 0.88