============================================================================= 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 -8.216 1.524 -5.737 -99.200 -91.000 PHE 18 1.000 -1.576 -6.514 -3.805 -99.200 -91.000 HIS 27 0.900 3.182 -5.225 -2.079 -99.200 -91.000 TYR 30 0.840 6.429 -8.541 8.416 -99.200 -91.000 TYR 31 0.840 4.111 -9.909 -1.557 -99.200 -91.000 HIS 34 0.900 13.043 -9.212 3.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fv5A17 GLY 1 HA2 -0.01 -0.13 0.17 -0.51 4.01 3.53 1fv5A17 GLY 1 HA3 -0.01 -0.08 0.14 -0.51 4.01 3.55 1fv5A17 SER 2 H -0.02 0.07 0.02 -0.55 8.46 7.99 1fv5A17 SER 2 HA -0.01 -0.05 0.38 -0.75 4.49 4.06 1fv5A17 SER 2 HB2 -0.01 0.22 0.08 -0.04 3.95 4.20 1fv5A17 SER 2 HB3 -0.01 -0.04 0.06 -0.04 3.93 3.90 1fv5A17 LEU 3 H -0.01 0.52 0.46 -0.55 8.37 8.80 1fv5A17 LEU 3 HA -0.01 0.15 0.69 -0.75 4.35 4.43 1fv5A17 LEU 3 HB2 -0.01 -0.12 0.12 -0.04 1.64 1.59 1fv5A17 LEU 3 HB3 -0.01 0.02 -0.08 -0.04 1.64 1.54 1fv5A17 LEU 3 HG -0.01 0.08 -0.04 -0.04 1.64 1.63 1fv5A17 LEU 3 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1fv5A17 LEU 3 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 1fv5A17 LEU 4 H -0.01 0.09 0.04 -0.55 8.37 7.95 1fv5A17 LEU 4 HA -0.00 -0.03 0.38 -0.75 4.35 3.95 1fv5A17 LEU 4 HB2 -0.00 0.12 -0.38 -0.04 1.64 1.34 1fv5A17 LEU 4 HB3 -0.00 0.04 0.16 -0.04 1.64 1.79 1fv5A17 LEU 4 HG -0.00 0.01 -0.01 -0.04 1.64 1.60 1fv5A17 LEU 4 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1fv5A17 LEU 4 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.81 1fv5A17 LYS 5 H -0.00 0.51 0.39 -0.55 8.42 8.76 1fv5A17 LYS 5 HA -0.00 0.03 0.63 -0.75 4.32 4.22 1fv5A17 LYS 5 HB2 -0.00 0.15 0.22 -0.04 1.87 2.20 1fv5A17 LYS 5 HB3 -0.00 0.05 0.04 -0.04 1.79 1.84 1fv5A17 LYS 5 HG2 0.00 -0.04 0.01 -0.04 1.46 1.39 1fv5A17 LYS 5 HG3 -0.00 -0.04 0.07 -0.04 1.46 1.45 1fv5A17 LYS 5 HD2 0.00 -0.04 0.04 -0.04 1.69 1.65 1fv5A17 LYS 5 HD3 0.00 0.06 0.03 -0.04 1.68 1.73 1fv5A17 LYS 5 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1fv5A17 LYS 5 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 1fv5A17 PRO 6 HA -0.02 0.06 0.27 -0.51 4.44 4.25 1fv5A17 PRO 6 HB2 -0.01 -0.09 0.06 -0.04 2.28 2.20 1fv5A17 PRO 6 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1fv5A17 PRO 6 HG2 0.01 -0.01 0.01 -0.04 2.03 1.99 1fv5A17 PRO 6 HG3 0.00 0.02 0.07 -0.04 2.03 2.07 1fv5A17 PRO 6 HD2 0.00 0.03 0.24 -0.04 3.68 3.91 1fv5A17 PRO 6 HD3 -0.00 0.35 0.28 -0.04 3.65 4.23 1fv5A17 ALA 7 H -0.05 0.02 0.11 -0.55 8.40 7.93 1fv5A17 ALA 7 HA -0.01 0.06 0.34 -0.75 4.34 3.97 1fv5A17 ALA 7 HB3 -0.03 0.08 -0.01 -0.04 1.41 1.41 1fv5A17 ARG 8 H -0.09 0.14 0.20 -0.55 8.46 8.15 1fv5A17 ARG 8 HA -0.65 0.23 0.87 -0.75 4.34 4.04 1fv5A17 ARG 8 HB2 -0.16 0.06 -0.11 -0.04 1.90 1.64 1fv5A17 ARG 8 HB3 -0.11 -0.01 0.03 -0.04 1.80 1.67 1fv5A17 ARG 8 HG2 -0.13 -0.06 -0.01 -0.04 1.67 1.43 1fv5A17 ARG 8 HG3 -0.32 -0.00 0.11 -0.04 1.67 1.41 1fv5A17 ARG 8 HD2 -0.09 0.01 -0.01 -0.04 3.22 3.09 1fv5A17 ARG 8 HD3 -0.07 0.01 0.01 -0.04 3.22 3.12 1fv5A17 PHE 9 H -0.65 0.20 0.02 -0.55 8.34 7.36 1fv5A17 PHE 9 HA 0.04 0.12 0.76 -0.75 4.62 4.78 1fv5A17 PHE 9 HB2 0.05 0.30 0.24 -0.04 3.15 3.70 1fv5A17 PHE 9 HB3 0.03 -0.02 -0.11 -0.04 3.06 2.92 1fv5A17 PHE 9 HD2 0.01 -0.00 -0.12 -0.04 7.28 7.13 1fv5A17 PHE 9 HE2 0.00 0.02 -0.07 -0.04 7.38 7.29 1fv5A17 PHE 9 HZ 0.00 0.02 -0.04 -0.04 7.32 7.27 1fv5A17 MET 10 H 0.06 0.24 -0.02 -0.55 8.47 8.20 1fv5A17 MET 10 HA 0.07 0.05 0.60 -0.75 4.52 4.48 1fv5A17 MET 10 HB2 0.00 -0.07 -0.17 -0.04 2.15 1.87 1fv5A17 MET 10 HB3 0.01 -0.01 -0.11 -0.04 2.03 1.89 1fv5A17 MET 10 HG2 0.04 -0.09 0.09 -0.04 2.63 2.63 1fv5A17 MET 10 HG3 0.13 0.24 0.05 -0.04 2.56 2.95 1fv5A17 MET 10 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09 1fv5A17 CYS 11 H 0.01 0.50 0.08 -0.55 8.50 8.53 1fv5A17 CYS 11 HA 0.07 0.19 0.87 -0.75 4.58 4.96 1fv5A17 CYS 11 HB2 0.07 0.06 0.14 -0.04 2.97 3.19 1fv5A17 CYS 11 HB3 0.01 -0.07 0.27 -0.04 2.97 3.14 1fv5A17 LEU 12 H 0.03 0.32 0.09 -0.55 8.37 8.27 1fv5A17 LEU 12 HA 0.02 0.05 0.36 -0.75 4.35 4.02 1fv5A17 LEU 12 HB2 0.02 0.06 0.03 -0.04 1.64 1.72 1fv5A17 LEU 12 HB3 0.01 0.04 0.02 -0.04 1.64 1.66 1fv5A17 LEU 12 HG 0.01 0.05 0.10 -0.04 1.64 1.76 1fv5A17 LEU 12 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 1fv5A17 LEU 12 HD23 0.00 -0.01 -0.15 -0.04 0.89 0.69 1fv5A17 PRO 13 HA 0.04 0.07 0.30 -0.51 4.44 4.34 1fv5A17 PRO 13 HB2 0.09 -0.02 -0.05 -0.04 2.28 2.26 1fv5A17 PRO 13 HB3 0.05 0.08 0.03 -0.04 2.02 2.14 1fv5A17 PRO 13 HG2 0.06 0.05 0.04 -0.04 2.03 2.14 1fv5A17 PRO 13 HG3 0.04 0.08 0.06 -0.04 2.03 2.17 1fv5A17 PRO 13 HD2 0.06 -0.10 -0.00 -0.04 3.68 3.60 1fv5A17 PRO 13 HD3 0.03 0.13 0.15 -0.04 3.65 3.92 1fv5A17 CYS 14 H 0.08 -0.05 -0.52 -0.55 8.50 7.47 1fv5A17 CYS 14 HA 0.06 0.22 0.92 -0.75 4.58 5.03 1fv5A17 CYS 14 HB2 0.12 0.04 -0.02 -0.04 2.97 3.06 1fv5A17 CYS 14 HB3 0.15 -0.03 -0.10 -0.04 2.97 2.95 1fv5A17 GLY 15 H 0.04 0.27 0.09 -0.55 8.43 8.28 1fv5A17 GLY 15 HA2 -0.00 -0.06 0.33 -0.51 4.01 3.76 1fv5A17 GLY 15 HA3 -0.00 0.17 0.76 -0.51 4.01 4.43 1fv5A17 ILE 16 H -0.05 0.26 0.10 -0.55 8.25 8.01 1fv5A17 ILE 16 HA -0.17 0.17 0.70 -0.75 4.18 4.13 1fv5A17 ILE 16 HB -0.37 -0.10 0.07 -0.04 1.89 1.45 1fv5A17 ILE 16 HG12 -0.11 0.20 -0.17 -0.04 1.49 1.38 1fv5A17 ILE 16 HG13 -0.05 -0.13 -0.86 -0.04 1.21 0.13 1fv5A17 ILE 16 HG23 -0.68 -0.00 -0.13 -0.04 0.93 0.08 1fv5A17 ILE 16 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 1fv5A17 ALA 17 H -0.14 0.24 0.06 -0.55 8.40 8.00 1fv5A17 ALA 17 HA -0.01 -0.01 0.76 -0.75 4.34 4.33 1fv5A17 ALA 17 HB3 -0.00 0.04 0.13 -0.04 1.41 1.54 1fv5A17 PHE 18 H 0.12 0.12 0.10 -0.55 8.34 8.13 1fv5A17 PHE 18 HA -0.07 0.13 0.64 -0.75 4.62 4.56 1fv5A17 PHE 18 HB2 -0.04 -0.01 0.09 -0.04 3.15 3.16 1fv5A17 PHE 18 HB3 -0.05 -0.05 -0.01 -0.04 3.06 2.92 1fv5A17 PHE 18 HD2 -0.17 -0.03 -0.02 -0.04 7.28 7.03 1fv5A17 PHE 18 HE2 -0.54 0.01 -0.04 -0.04 7.38 6.77 1fv5A17 PHE 18 HZ -0.40 0.04 -0.05 -0.04 7.32 6.87 1fv5A17 SER 19 H 0.12 0.16 0.12 -0.55 8.46 8.32 1fv5A17 SER 19 HA -0.18 0.19 0.56 -0.75 4.49 4.31 1fv5A17 SER 19 HB2 -0.04 0.02 0.13 -0.04 3.95 4.02 1fv5A17 SER 19 HB3 -0.03 -0.01 0.15 -0.04 3.93 3.99 1fv5A17 SER 20 H 0.05 0.22 -0.76 -0.55 8.46 7.43 1fv5A17 SER 20 HA -0.05 0.21 0.50 -0.75 4.49 4.38 1fv5A17 SER 20 HB2 -0.03 -0.06 -0.23 -0.04 3.95 3.60 1fv5A17 SER 20 HB3 -0.04 -0.24 -0.04 -0.04 3.93 3.57 1fv5A17 PRO 21 HA 0.10 0.19 0.55 -0.51 4.44 4.77 1fv5A17 PRO 21 HB2 0.04 0.08 -0.01 -0.04 2.28 2.35 1fv5A17 PRO 21 HB3 0.12 0.12 0.06 -0.04 2.02 2.27 1fv5A17 PRO 21 HG2 0.02 -0.04 0.15 -0.04 2.03 2.11 1fv5A17 PRO 21 HG3 0.05 0.15 0.07 -0.04 2.03 2.26 1fv5A17 PRO 21 HD2 -0.00 0.10 0.24 -0.04 3.68 3.97 1fv5A17 PRO 21 HD3 0.02 0.24 0.14 -0.04 3.65 4.01 1fv5A17 SER 22 H -0.01 0.22 0.06 -0.55 8.46 8.19 1fv5A17 SER 22 HA -0.02 0.13 0.42 -0.75 4.49 4.27 1fv5A17 SER 22 HB2 -0.01 0.05 0.11 -0.04 3.95 4.06 1fv5A17 SER 22 HB3 -0.03 0.01 0.01 -0.04 3.93 3.87 1fv5A17 THR 23 H -0.09 0.06 -0.51 -0.55 8.28 7.20 1fv5A17 THR 23 HA -0.22 0.12 0.35 -0.75 4.39 3.88 1fv5A17 THR 23 HB -0.30 0.12 -0.05 -0.04 4.32 4.05 1fv5A17 THR 23 HG23 -0.97 0.01 -0.07 -0.04 1.22 0.15 1fv5A17 LEU 24 H -0.11 0.28 -0.45 -0.55 8.37 7.54 1fv5A17 LEU 24 HA -0.10 0.01 0.44 -0.75 4.35 3.95 1fv5A17 LEU 24 HB2 0.02 0.13 0.13 -0.04 1.64 1.87 1fv5A17 LEU 24 HB3 0.07 -0.06 0.10 -0.04 1.64 1.71 1fv5A17 LEU 24 HG 0.03 0.01 0.44 -0.04 1.64 2.08 1fv5A17 LEU 24 HD13 0.12 -0.05 0.19 -0.04 0.93 1.15 1fv5A17 LEU 24 HD23 0.13 -0.06 0.05 -0.04 0.89 0.97 1fv5A17 GLU 25 H -0.04 0.35 -0.20 -0.55 8.60 8.17 1fv5A17 GLU 25 HA -0.00 0.06 0.38 -0.75 4.29 3.97 1fv5A17 GLU 25 HB2 -0.01 0.00 0.15 -0.04 2.09 2.18 1fv5A17 GLU 25 HB3 -0.02 0.09 0.02 -0.04 1.99 2.04 1fv5A17 GLU 25 HG2 -0.01 -0.00 0.06 -0.04 2.34 2.35 1fv5A17 GLU 25 HG3 -0.00 -0.00 0.02 -0.04 2.34 2.32 1fv5A17 ALA 26 H -0.08 0.26 -0.50 -0.55 8.40 7.53 1fv5A17 ALA 26 HA 0.02 0.10 0.50 -0.75 4.34 4.20 1fv5A17 ALA 26 HB3 -0.07 0.00 0.08 -0.04 1.41 1.38 1fv5A17 HIS 27 H -0.05 0.44 -0.13 -0.55 8.41 8.12 1fv5A17 HIS 27 HA 0.06 0.07 0.59 -0.75 4.63 4.59 1fv5A17 HIS 27 HB2 -0.34 0.02 0.11 -0.04 3.26 3.02 1fv5A17 HIS 27 HB3 -0.07 0.08 0.26 -0.04 3.20 3.43 1fv5A17 HIS 27 HD2 0.12 0.02 -0.06 -0.04 6.97 7.01 1fv5A17 HIS 27 HE1 0.28 0.06 -0.08 -0.04 7.75 7.97 1fv5A17 GLN 28 H 0.08 0.92 0.13 -0.55 8.47 9.05 1fv5A17 GLN 28 HA -0.04 0.04 0.45 -0.75 4.36 4.05 1fv5A17 GLN 28 HB2 0.05 0.16 0.12 -0.04 2.15 2.43 1fv5A17 GLN 28 HB3 -0.00 0.03 -0.01 -0.04 2.02 1.99 1fv5A17 GLN 28 HG2 0.09 -0.07 0.05 -0.04 2.40 2.43 1fv5A17 GLN 28 HG3 0.06 -0.05 0.02 -0.04 2.39 2.38 1fv5A17 GLN 28 HE21 0.04 -0.07 0.02 -0.04 6.97 6.92 1fv5A17 GLN 28 HE22 0.01 0.01 0.02 -0.04 7.69 7.68 1fv5A17 ALA 29 H -0.00 -0.01 -1.00 -0.55 8.40 6.84 1fv5A17 ALA 29 HA -0.12 0.04 0.53 -0.75 4.34 4.03 1fv5A17 ALA 29 HB3 0.05 -0.02 0.12 -0.04 1.41 1.51 1fv5A17 TYR 30 H 0.09 0.26 0.01 -0.55 8.29 8.10 1fv5A17 TYR 30 HA -0.09 0.18 0.69 -0.75 4.56 4.59 1fv5A17 TYR 30 HB2 -0.02 -0.04 -0.02 -0.04 3.06 2.94 1fv5A17 TYR 30 HB3 -0.10 -0.02 0.14 -0.04 2.98 2.97 1fv5A17 TYR 30 HD2 -0.07 -0.04 -0.06 -0.04 7.15 6.94 1fv5A17 TYR 30 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.74 1fv5A17 TYR 31 H 0.03 0.33 0.11 -0.55 8.29 8.21 1fv5A17 TYR 31 HA -0.05 0.12 0.83 -0.75 4.56 4.71 1fv5A17 TYR 31 HB2 -0.08 -0.03 0.36 -0.04 3.06 3.26 1fv5A17 TYR 31 HB3 -0.79 -0.12 0.21 -0.04 2.98 2.23 1fv5A17 TYR 31 HD2 0.15 0.01 -0.08 -0.04 7.15 7.20 1fv5A17 TYR 31 HE2 0.14 -0.01 -0.03 -0.04 6.85 6.90 1fv5A17 CYS 32 H -0.45 0.34 0.10 -0.55 8.50 7.94 1fv5A17 CYS 32 HA -0.02 -0.03 0.44 -0.75 4.58 4.22 1fv5A17 CYS 32 HB2 -0.32 -0.05 0.05 -0.04 2.97 2.61 1fv5A17 CYS 32 HB3 -0.03 0.03 0.05 -0.04 2.97 2.98 1fv5A17 SER 33 H 0.02 0.09 0.20 -0.55 8.46 8.23 1fv5A17 SER 33 HA 0.09 -0.03 0.32 -0.75 4.49 4.11 1fv5A17 SER 33 HB2 -0.00 0.21 0.10 -0.04 3.95 4.22 1fv5A17 SER 33 HB3 0.03 -0.08 0.04 -0.04 3.93 3.88 1fv5A17 HIS 34 H 0.15 0.08 0.03 -0.55 8.41 8.12 1fv5A17 HIS 34 HA 0.01 0.25 0.80 -0.75 4.63 4.94 1fv5A17 HIS 34 HB2 0.00 -0.09 0.16 -0.04 3.26 3.30 1fv5A17 HIS 34 HB3 0.02 0.05 0.10 -0.04 3.20 3.32 1fv5A17 HIS 34 HD2 0.03 -0.00 0.01 -0.04 6.97 6.96 1fv5A17 HIS 34 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.63 1fv5A17 ARG 35 H -0.11 0.31 -0.08 -0.55 8.46 8.02 1fv5A17 ARG 35 HA -0.05 -0.00 0.39 -0.75 4.34 3.93 1fv5A17 ARG 35 HB2 -0.31 0.22 0.09 -0.04 1.90 1.86 1fv5A17 ARG 35 HB3 -0.26 -0.05 0.02 -0.04 1.80 1.46 1fv5A17 ARG 35 HG2 -0.08 -0.06 -0.03 -0.04 1.67 1.46 1fv5A17 ARG 35 HG3 -0.14 0.21 0.03 -0.04 1.67 1.73 1fv5A17 ARG 35 HD2 -0.12 -0.00 0.06 -0.04 3.22 3.11 1fv5A17 ARG 35 HD3 -0.07 -0.12 0.07 -0.04 3.22 3.07 1fv5A17 ILE 36 H -0.06 0.06 0.07 -0.55 8.25 7.78 1fv5A17 ILE 36 HA 0.02 0.15 0.34 -0.75 4.18 3.94 1fv5A17 ILE 36 HB 0.04 0.20 -0.21 -0.04 1.89 1.89 1fv5A17 ILE 36 HG12 0.02 -0.04 0.03 -0.04 1.49 1.46 1fv5A17 ILE 36 HG13 0.04 -0.00 0.07 -0.04 1.21 1.27 1fv5A17 ILE 36 HG23 0.01 0.01 -0.02 -0.04 0.93 0.88 1fv5A17 ILE 36 HD13 0.04 -0.00 0.00 -0.04 0.88 0.88