============================================================================= 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 -7.651 0.496 -5.922 -99.200 -91.000 PHE 18 1.000 -1.397 -5.664 -3.508 -99.200 -91.000 HIS 27 0.900 3.432 -4.718 -1.881 -99.200 -91.000 TYR 30 0.840 6.143 -9.478 8.130 -99.200 -91.000 TYR 31 0.840 4.301 -9.831 -2.054 -99.200 -91.000 HIS 34 0.900 13.824 -8.011 2.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fv5A1 GLY 1 HA2 0.01 0.10 0.03 -0.51 4.01 3.64 1fv5A1 GLY 1 HA3 0.01 -0.13 0.16 -0.51 4.01 3.53 1fv5A1 SER 2 H 0.00 0.08 0.02 -0.55 8.46 8.01 1fv5A1 SER 2 HA -0.00 -0.04 0.39 -0.75 4.49 4.08 1fv5A1 SER 2 HB2 0.00 0.10 -0.44 -0.04 3.95 3.57 1fv5A1 SER 2 HB3 0.00 -0.01 0.20 -0.04 3.93 4.08 1fv5A1 LEU 3 H 0.00 0.65 0.43 -0.55 8.37 8.91 1fv5A1 LEU 3 HA 0.00 0.07 0.76 -0.75 4.35 4.43 1fv5A1 LEU 3 HB2 0.00 -0.05 0.04 -0.04 1.64 1.60 1fv5A1 LEU 3 HB3 0.00 0.03 -0.08 -0.04 1.64 1.55 1fv5A1 LEU 3 HG 0.00 0.10 0.05 -0.04 1.64 1.75 1fv5A1 LEU 3 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 1fv5A1 LEU 3 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.76 1fv5A1 LEU 4 H 0.01 0.11 0.08 -0.55 8.37 8.02 1fv5A1 LEU 4 HA 0.01 -0.02 0.30 -0.75 4.35 3.88 1fv5A1 LEU 4 HB2 0.00 0.03 -0.46 -0.04 1.64 1.17 1fv5A1 LEU 4 HB3 0.00 0.05 0.27 -0.04 1.64 1.93 1fv5A1 LEU 4 HG 0.00 0.01 0.02 -0.04 1.64 1.63 1fv5A1 LEU 4 HD13 0.00 -0.00 0.06 -0.04 0.93 0.95 1fv5A1 LEU 4 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1fv5A1 LYS 5 H 0.01 -0.02 -0.56 -0.55 8.42 7.29 1fv5A1 LYS 5 HA 0.01 0.08 0.43 -0.75 4.32 4.09 1fv5A1 LYS 5 HB2 0.01 0.19 -0.33 -0.04 1.87 1.70 1fv5A1 LYS 5 HB3 0.01 -0.04 -0.08 -0.04 1.79 1.65 1fv5A1 LYS 5 HG2 0.01 0.14 0.31 -0.04 1.46 1.88 1fv5A1 LYS 5 HG3 0.01 0.01 -0.02 -0.04 1.46 1.42 1fv5A1 LYS 5 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 1fv5A1 LYS 5 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1fv5A1 LYS 5 HE2 0.01 0.06 -0.01 -0.04 2.99 3.01 1fv5A1 LYS 5 HE3 0.01 0.01 0.07 -0.04 2.99 3.04 1fv5A1 PRO 6 HA 0.02 0.01 0.42 -0.51 4.44 4.38 1fv5A1 PRO 6 HB2 0.03 -0.02 -0.03 -0.04 2.28 2.23 1fv5A1 PRO 6 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1fv5A1 PRO 6 HG2 0.02 0.03 0.07 -0.04 2.03 2.12 1fv5A1 PRO 6 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 1fv5A1 PRO 6 HD2 0.01 0.17 0.13 -0.04 3.68 3.95 1fv5A1 PRO 6 HD3 0.01 0.09 0.02 -0.04 3.65 3.74 1fv5A1 ALA 7 H 0.02 0.11 0.14 -0.55 8.40 8.12 1fv5A1 ALA 7 HA 0.07 0.15 0.59 -0.75 4.34 4.39 1fv5A1 ALA 7 HB3 0.02 0.04 0.05 -0.04 1.41 1.47 1fv5A1 ARG 8 H 0.03 0.14 0.04 -0.55 8.46 8.13 1fv5A1 ARG 8 HA -0.25 0.18 0.80 -0.75 4.34 4.32 1fv5A1 ARG 8 HB2 -0.04 -0.05 0.09 -0.04 1.90 1.87 1fv5A1 ARG 8 HB3 -0.10 0.02 -0.00 -0.04 1.80 1.67 1fv5A1 ARG 8 HG2 -0.06 0.05 -0.41 -0.04 1.67 1.20 1fv5A1 ARG 8 HG3 -0.06 0.01 -0.04 -0.04 1.67 1.54 1fv5A1 ARG 8 HD2 -0.24 -0.08 0.06 -0.04 3.22 2.93 1fv5A1 ARG 8 HD3 -0.15 0.13 0.08 -0.04 3.22 3.24 1fv5A1 PHE 9 H -0.87 0.26 -0.04 -0.55 8.34 7.14 1fv5A1 PHE 9 HA 0.04 0.20 0.87 -0.75 4.62 4.98 1fv5A1 PHE 9 HB2 0.09 -0.14 -0.07 -0.04 3.15 3.00 1fv5A1 PHE 9 HB3 0.03 0.01 -0.21 -0.04 3.06 2.84 1fv5A1 PHE 9 HD2 0.03 0.09 -0.20 -0.04 7.28 7.16 1fv5A1 PHE 9 HE2 0.01 0.07 -0.04 -0.04 7.38 7.38 1fv5A1 PHE 9 HZ 0.01 0.04 -0.02 -0.04 7.32 7.30 1fv5A1 MET 10 H 0.04 0.32 -0.21 -0.55 8.47 8.07 1fv5A1 MET 10 HA 0.05 0.02 0.66 -0.75 4.52 4.49 1fv5A1 MET 10 HB2 -0.08 0.18 -0.16 -0.04 2.15 2.04 1fv5A1 MET 10 HB3 -0.09 -0.02 -0.06 -0.04 2.03 1.81 1fv5A1 MET 10 HG2 -0.04 -0.06 -0.49 -0.04 2.63 2.00 1fv5A1 MET 10 HG3 -0.05 -0.01 -0.15 -0.04 2.56 2.31 1fv5A1 MET 10 HE3 -0.04 0.01 -0.10 -0.04 2.10 1.93 1fv5A1 CYS 11 H -0.04 0.58 0.14 -0.55 8.50 8.63 1fv5A1 CYS 11 HA 0.03 0.18 0.79 -0.75 4.58 4.82 1fv5A1 CYS 11 HB2 -0.09 0.04 0.12 -0.04 2.97 3.00 1fv5A1 CYS 11 HB3 -0.07 -0.07 0.24 -0.04 2.97 3.03 1fv5A1 LEU 12 H 0.00 0.36 0.09 -0.55 8.37 8.27 1fv5A1 LEU 12 HA -0.01 0.04 0.33 -0.75 4.35 3.96 1fv5A1 LEU 12 HB2 0.00 0.06 0.05 -0.04 1.64 1.71 1fv5A1 LEU 12 HB3 -0.01 0.03 0.04 -0.04 1.64 1.67 1fv5A1 LEU 12 HG -0.02 -0.03 -0.00 -0.04 1.64 1.55 1fv5A1 LEU 12 HD13 -0.00 0.03 0.10 -0.04 0.93 1.01 1fv5A1 LEU 12 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.83 1fv5A1 PRO 13 HA 0.03 0.10 0.32 -0.51 4.44 4.37 1fv5A1 PRO 13 HB2 0.07 0.03 -0.10 -0.04 2.28 2.24 1fv5A1 PRO 13 HB3 0.04 0.06 0.08 -0.04 2.02 2.15 1fv5A1 PRO 13 HG2 0.05 0.05 0.02 -0.04 2.03 2.11 1fv5A1 PRO 13 HG3 0.03 0.07 0.04 -0.04 2.03 2.13 1fv5A1 PRO 13 HD2 0.04 -0.03 -0.11 -0.04 3.68 3.55 1fv5A1 PRO 13 HD3 0.02 0.09 0.15 -0.04 3.65 3.87 1fv5A1 CYS 14 H 0.04 0.14 -0.79 -0.55 8.50 7.35 1fv5A1 CYS 14 HA 0.07 0.21 0.89 -0.75 4.58 4.99 1fv5A1 CYS 14 HB2 0.08 -0.04 0.08 -0.04 2.97 3.04 1fv5A1 CYS 14 HB3 0.13 0.01 -0.03 -0.04 2.97 3.04 1fv5A1 GLY 15 H -0.00 0.43 0.19 -0.55 8.43 8.50 1fv5A1 GLY 15 HA2 -0.02 -0.03 0.29 -0.51 4.01 3.74 1fv5A1 GLY 15 HA3 -0.01 0.14 0.60 -0.51 4.01 4.23 1fv5A1 ILE 16 H -0.08 0.22 -0.04 -0.55 8.25 7.80 1fv5A1 ILE 16 HA -0.15 0.22 0.89 -0.75 4.18 4.39 1fv5A1 ILE 16 HB -0.36 -0.10 0.06 -0.04 1.89 1.45 1fv5A1 ILE 16 HG12 -0.06 0.10 -0.21 -0.04 1.49 1.27 1fv5A1 ILE 16 HG13 -0.03 -0.02 -0.66 -0.04 1.21 0.46 1fv5A1 ILE 16 HG23 -0.49 0.00 -0.13 -0.04 0.93 0.27 1fv5A1 ILE 16 HD13 0.10 -0.01 -0.09 -0.04 0.88 0.84 1fv5A1 ALA 17 H -0.14 0.25 0.06 -0.55 8.40 8.03 1fv5A1 ALA 17 HA -0.05 -0.09 0.84 -0.75 4.34 4.29 1fv5A1 ALA 17 HB3 -0.02 0.02 0.11 -0.04 1.41 1.49 1fv5A1 PHE 18 H 0.18 0.12 0.12 -0.55 8.34 8.21 1fv5A1 PHE 18 HA -0.01 0.16 0.53 -0.75 4.62 4.55 1fv5A1 PHE 18 HB2 0.07 -0.01 -0.01 -0.04 3.15 3.16 1fv5A1 PHE 18 HB3 0.00 -0.30 0.19 -0.04 3.06 2.91 1fv5A1 PHE 18 HD2 -0.09 -0.04 -0.04 -0.04 7.28 7.07 1fv5A1 PHE 18 HE2 -0.39 0.01 -0.04 -0.04 7.38 6.92 1fv5A1 PHE 18 HZ -0.20 0.03 -0.05 -0.04 7.32 7.06 1fv5A1 SER 19 H 0.20 0.04 0.14 -0.55 8.46 8.29 1fv5A1 SER 19 HA -0.48 0.17 0.57 -0.75 4.49 4.00 1fv5A1 SER 19 HB2 0.00 0.05 -0.27 -0.04 3.95 3.69 1fv5A1 SER 19 HB3 -0.07 -0.02 0.10 -0.04 3.93 3.89 1fv5A1 SER 20 H -0.07 0.12 0.11 -0.55 8.46 8.07 1fv5A1 SER 20 HA -0.21 0.24 0.54 -0.75 4.49 4.31 1fv5A1 SER 20 HB2 -0.09 0.04 -0.32 -0.04 3.95 3.54 1fv5A1 SER 20 HB3 -0.10 -0.27 -0.03 -0.04 3.93 3.49 1fv5A1 PRO 21 HA 0.02 0.11 0.40 -0.51 4.44 4.47 1fv5A1 PRO 21 HB2 -0.01 0.09 -0.00 -0.04 2.28 2.32 1fv5A1 PRO 21 HB3 0.02 0.12 0.06 -0.04 2.02 2.18 1fv5A1 PRO 21 HG2 -0.04 -0.06 0.16 -0.04 2.03 2.05 1fv5A1 PRO 21 HG3 -0.02 0.16 0.08 -0.04 2.03 2.21 1fv5A1 PRO 21 HD2 -0.09 0.15 0.25 -0.04 3.68 3.95 1fv5A1 PRO 21 HD3 -0.09 0.22 0.12 -0.04 3.65 3.85 1fv5A1 SER 22 H -0.05 0.22 0.01 -0.55 8.46 8.09 1fv5A1 SER 22 HA -0.04 0.12 0.38 -0.75 4.49 4.20 1fv5A1 SER 22 HB2 -0.05 -0.02 0.09 -0.04 3.95 3.93 1fv5A1 SER 22 HB3 -0.05 0.07 -0.05 -0.04 3.93 3.85 1fv5A1 THR 23 H -0.13 0.03 -0.62 -0.55 8.28 7.02 1fv5A1 THR 23 HA -0.21 0.12 0.40 -0.75 4.39 3.94 1fv5A1 THR 23 HB -0.28 0.12 0.10 -0.04 4.32 4.22 1fv5A1 THR 23 HG23 -0.58 0.01 -0.05 -0.04 1.22 0.56 1fv5A1 LEU 24 H -0.21 0.38 -0.19 -0.55 8.37 7.81 1fv5A1 LEU 24 HA -0.39 0.00 0.43 -0.75 4.35 3.64 1fv5A1 LEU 24 HB2 -0.02 0.11 0.12 -0.04 1.64 1.80 1fv5A1 LEU 24 HB3 0.01 -0.04 0.11 -0.04 1.64 1.68 1fv5A1 LEU 24 HG -0.03 0.09 0.41 -0.04 1.64 2.07 1fv5A1 LEU 24 HD13 0.12 -0.01 0.01 -0.04 0.93 1.02 1fv5A1 LEU 24 HD23 0.04 -0.11 0.01 -0.04 0.89 0.78 1fv5A1 GLU 25 H -0.08 0.37 -0.23 -0.55 8.60 8.11 1fv5A1 GLU 25 HA 0.00 0.05 0.37 -0.75 4.29 3.95 1fv5A1 GLU 25 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 1fv5A1 GLU 25 HB3 -0.02 0.11 0.00 -0.04 1.99 2.03 1fv5A1 GLU 25 HG2 0.01 -0.01 0.04 -0.04 2.34 2.33 1fv5A1 GLU 25 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1fv5A1 ALA 26 H -0.11 0.25 -0.53 -0.55 8.40 7.45 1fv5A1 ALA 26 HA 0.01 0.08 0.47 -0.75 4.34 4.14 1fv5A1 ALA 26 HB3 -0.08 0.01 0.11 -0.04 1.41 1.40 1fv5A1 HIS 27 H -0.09 0.42 -0.13 -0.55 8.41 8.07 1fv5A1 HIS 27 HA 0.14 0.07 0.55 -0.75 4.63 4.63 1fv5A1 HIS 27 HB2 -0.03 0.00 0.10 -0.04 3.26 3.30 1fv5A1 HIS 27 HB3 -0.02 0.12 0.25 -0.04 3.20 3.50 1fv5A1 HIS 27 HD2 0.16 0.03 -0.12 -0.04 6.97 6.99 1fv5A1 HIS 27 HE1 0.32 0.07 -0.11 -0.04 7.75 7.99 1fv5A1 GLN 28 H 0.11 0.72 0.08 -0.55 8.47 8.83 1fv5A1 GLN 28 HA 0.01 0.02 0.43 -0.75 4.36 4.06 1fv5A1 GLN 28 HB2 0.06 0.09 0.12 -0.04 2.15 2.38 1fv5A1 GLN 28 HB3 0.03 0.04 -0.02 -0.04 2.02 2.04 1fv5A1 GLN 28 HG2 0.09 -0.02 0.06 -0.04 2.40 2.50 1fv5A1 GLN 28 HG3 0.10 -0.05 0.01 -0.04 2.39 2.41 1fv5A1 GLN 28 HE21 0.02 0.05 0.06 -0.04 6.97 7.05 1fv5A1 GLN 28 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1fv5A1 ALA 29 H 0.05 0.03 -0.96 -0.55 8.40 6.97 1fv5A1 ALA 29 HA 0.04 0.03 0.51 -0.75 4.34 4.16 1fv5A1 ALA 29 HB3 0.16 -0.01 0.13 -0.04 1.41 1.65 1fv5A1 TYR 30 H 0.17 0.26 0.08 -0.55 8.29 8.25 1fv5A1 TYR 30 HA -0.06 0.24 0.72 -0.75 4.56 4.71 1fv5A1 TYR 30 HB2 0.01 -0.05 -0.00 -0.04 3.06 2.98 1fv5A1 TYR 30 HB3 -0.03 -0.03 0.15 -0.04 2.98 3.02 1fv5A1 TYR 30 HD2 -0.02 -0.11 -0.24 -0.04 7.15 6.74 1fv5A1 TYR 30 HE2 -0.01 -0.05 -0.01 -0.04 6.85 6.74 1fv5A1 TYR 31 H 0.05 0.33 0.20 -0.55 8.29 8.32 1fv5A1 TYR 31 HA -0.08 0.15 0.91 -0.75 4.56 4.80 1fv5A1 TYR 31 HB2 -0.01 -0.01 0.23 -0.04 3.06 3.24 1fv5A1 TYR 31 HB3 -0.55 -0.08 0.12 -0.04 2.98 2.43 1fv5A1 TYR 31 HD2 0.17 -0.00 -0.07 -0.04 7.15 7.20 1fv5A1 TYR 31 HE2 0.10 -0.01 -0.02 -0.04 6.85 6.88 1fv5A1 CYS 32 H -0.32 0.72 0.18 -0.55 8.50 8.54 1fv5A1 CYS 32 HA -0.15 -0.03 0.51 -0.75 4.58 4.16 1fv5A1 CYS 32 HB2 -0.25 -0.07 -0.10 -0.04 2.97 2.51 1fv5A1 CYS 32 HB3 -0.05 0.05 0.09 -0.04 2.97 3.02 1fv5A1 SER 33 H -0.06 0.12 0.19 -0.55 8.46 8.17 1fv5A1 SER 33 HA 0.02 0.02 0.28 -0.75 4.49 4.06 1fv5A1 SER 33 HB2 0.01 0.12 -0.19 -0.04 3.95 3.85 1fv5A1 SER 33 HB3 0.07 -0.09 0.10 -0.04 3.93 3.97 1fv5A1 HIS 34 H 0.20 0.07 0.03 -0.55 8.41 8.16 1fv5A1 HIS 34 HA -0.10 0.28 0.78 -0.75 4.63 4.85 1fv5A1 HIS 34 HB2 -0.04 -0.06 0.18 -0.04 3.26 3.30 1fv5A1 HIS 34 HB3 -0.05 0.03 0.05 -0.04 3.20 3.18 1fv5A1 HIS 34 HD2 -0.02 0.01 -0.03 -0.04 6.97 6.88 1fv5A1 HIS 34 HE1 -0.04 -0.01 -0.05 -0.04 7.75 7.61 1fv5A1 ARG 35 H -0.13 0.43 -0.15 -0.55 8.46 8.06 1fv5A1 ARG 35 HA -0.04 -0.04 0.56 -0.75 4.34 4.07 1fv5A1 ARG 35 HB2 -0.06 -0.00 0.03 -0.04 1.90 1.83 1fv5A1 ARG 35 HB3 -0.13 0.20 0.12 -0.04 1.80 1.94 1fv5A1 ARG 35 HG2 -0.06 0.08 -0.01 -0.04 1.67 1.63 1fv5A1 ARG 35 HG3 -0.06 -0.08 -0.24 -0.04 1.67 1.24 1fv5A1 ARG 35 HD2 -0.02 -0.05 -0.00 -0.04 3.22 3.11 1fv5A1 ARG 35 HD3 -0.02 -0.05 0.03 -0.04 3.22 3.14 1fv5A1 ILE 36 H -0.04 0.09 0.11 -0.55 8.25 7.86 1fv5A1 ILE 36 HA -0.07 0.28 0.74 -0.75 4.18 4.37 1fv5A1 ILE 36 HB -0.02 0.07 -0.08 -0.04 1.89 1.81 1fv5A1 ILE 36 HG12 -0.01 -0.03 0.05 -0.04 1.49 1.46 1fv5A1 ILE 36 HG13 -0.01 0.04 0.05 -0.04 1.21 1.24 1fv5A1 ILE 36 HG23 -0.01 0.00 0.07 -0.04 0.93 0.95 1fv5A1 ILE 36 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.84