============================================================================= 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 -7.887 -0.258 -6.242 -99.200 -91.000 PHE 18 1.000 -1.070 -6.181 -3.535 -99.200 -91.000 HIS 27 0.900 3.383 -4.965 -1.688 -99.200 -91.000 TYR 30 0.840 6.531 -8.669 8.544 -99.200 -91.000 TYR 31 0.840 4.357 -10.618 -1.004 -99.200 -91.000 HIS 34 0.900 13.534 -9.173 2.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fv5A13 GLY 1 HA2 0.00 -0.08 0.13 -0.51 4.01 3.54 1fv5A13 GLY 1 HA3 0.00 -0.05 0.10 -0.51 4.01 3.56 1fv5A13 SER 2 H -0.00 0.07 0.03 -0.55 8.46 8.01 1fv5A13 SER 2 HA -0.00 -0.04 0.40 -0.75 4.49 4.09 1fv5A13 SER 2 HB2 0.00 0.21 -0.32 -0.04 3.95 3.79 1fv5A13 SER 2 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.99 1fv5A13 LEU 3 H 0.00 0.66 0.46 -0.55 8.37 8.94 1fv5A13 LEU 3 HA -0.00 0.05 0.45 -0.75 4.35 4.09 1fv5A13 LEU 3 HB2 -0.00 -0.13 0.15 -0.04 1.64 1.61 1fv5A13 LEU 3 HB3 -0.00 0.12 -0.12 -0.04 1.64 1.60 1fv5A13 LEU 3 HG -0.00 0.07 -0.16 -0.04 1.64 1.51 1fv5A13 LEU 3 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 1fv5A13 LEU 3 HD23 -0.00 0.01 -0.15 -0.04 0.89 0.71 1fv5A13 LEU 4 H -0.00 0.10 0.12 -0.55 8.37 8.05 1fv5A13 LEU 4 HA 0.00 -0.03 0.32 -0.75 4.35 3.89 1fv5A13 LEU 4 HB2 0.00 -0.05 -0.40 -0.04 1.64 1.15 1fv5A13 LEU 4 HB3 0.00 0.10 0.27 -0.04 1.64 1.97 1fv5A13 LEU 4 HG 0.00 -0.00 0.04 -0.04 1.64 1.64 1fv5A13 LEU 4 HD13 0.00 0.00 0.09 -0.04 0.93 0.98 1fv5A13 LEU 4 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 1fv5A13 LYS 5 H 0.00 0.02 -0.36 -0.55 8.42 7.53 1fv5A13 LYS 5 HA 0.01 0.00 0.36 -0.75 4.32 3.93 1fv5A13 LYS 5 HB2 0.00 0.13 -0.47 -0.04 1.87 1.49 1fv5A13 LYS 5 HB3 0.01 0.13 -0.16 -0.04 1.79 1.73 1fv5A13 LYS 5 HG2 0.01 -0.12 0.18 -0.04 1.46 1.49 1fv5A13 LYS 5 HG3 0.00 0.09 0.14 -0.04 1.46 1.66 1fv5A13 LYS 5 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 1fv5A13 LYS 5 HD3 0.01 0.09 -0.02 -0.04 1.68 1.73 1fv5A13 LYS 5 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 1fv5A13 LYS 5 HE3 0.01 -0.04 0.05 -0.04 2.99 2.97 1fv5A13 PRO 6 HA 0.01 -0.06 0.36 -0.51 4.44 4.24 1fv5A13 PRO 6 HB2 0.04 0.05 -0.03 -0.04 2.28 2.29 1fv5A13 PRO 6 HB3 0.03 -0.01 0.02 -0.04 2.02 2.01 1fv5A13 PRO 6 HG2 0.02 0.00 0.04 -0.04 2.03 2.05 1fv5A13 PRO 6 HG3 0.01 0.02 0.04 -0.04 2.03 2.05 1fv5A13 PRO 6 HD2 0.01 0.16 0.15 -0.04 3.68 3.96 1fv5A13 PRO 6 HD3 0.01 0.11 0.12 -0.04 3.65 3.84 1fv5A13 ALA 7 H 0.00 0.02 0.18 -0.55 8.40 8.06 1fv5A13 ALA 7 HA 0.00 0.24 0.64 -0.75 4.34 4.47 1fv5A13 ALA 7 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1fv5A13 ARG 8 H -0.02 0.10 0.16 -0.55 8.46 8.15 1fv5A13 ARG 8 HA -0.06 0.25 0.75 -0.75 4.34 4.53 1fv5A13 ARG 8 HB2 -0.14 -0.02 -0.07 -0.04 1.90 1.62 1fv5A13 ARG 8 HB3 -0.35 -0.01 0.03 -0.04 1.80 1.43 1fv5A13 ARG 8 HG2 -0.12 0.10 -0.12 -0.04 1.67 1.48 1fv5A13 ARG 8 HG3 -0.06 -0.14 -0.60 -0.04 1.67 0.82 1fv5A13 ARG 8 HD2 -0.12 -0.01 -0.07 -0.04 3.22 2.98 1fv5A13 ARG 8 HD3 -0.08 0.04 -0.07 -0.04 3.22 3.07 1fv5A13 PHE 9 H -0.75 0.24 -0.00 -0.55 8.34 7.27 1fv5A13 PHE 9 HA -0.01 0.14 0.76 -0.75 4.62 4.76 1fv5A13 PHE 9 HB2 0.05 -0.04 -0.21 -0.04 3.15 2.91 1fv5A13 PHE 9 HB3 0.01 -0.07 -0.31 -0.04 3.06 2.65 1fv5A13 PHE 9 HD2 0.03 0.05 -0.04 -0.04 7.28 7.28 1fv5A13 PHE 9 HE2 0.01 0.04 0.02 -0.04 7.38 7.41 1fv5A13 PHE 9 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 1fv5A13 MET 10 H 0.01 0.34 -0.07 -0.55 8.47 8.19 1fv5A13 MET 10 HA 0.08 0.02 0.55 -0.75 4.52 4.41 1fv5A13 MET 10 HB2 -0.13 0.01 -0.48 -0.04 2.15 1.51 1fv5A13 MET 10 HB3 -0.05 -0.02 -0.12 -0.04 2.03 1.81 1fv5A13 MET 10 HG2 0.03 -0.04 -0.19 -0.04 2.63 2.38 1fv5A13 MET 10 HG3 -0.03 0.08 -0.01 -0.04 2.56 2.56 1fv5A13 MET 10 HE3 0.00 -0.00 -0.19 -0.04 2.10 1.87 1fv5A13 CYS 11 H 0.03 0.47 0.07 -0.55 8.50 8.52 1fv5A13 CYS 11 HA -0.00 0.15 0.70 -0.75 4.58 4.67 1fv5A13 CYS 11 HB2 -0.17 0.04 0.13 -0.04 2.97 2.93 1fv5A13 CYS 11 HB3 -0.02 -0.08 0.23 -0.04 2.97 3.06 1fv5A13 LEU 12 H 0.00 0.38 0.16 -0.55 8.37 8.37 1fv5A13 LEU 12 HA 0.01 0.04 0.30 -0.75 4.35 3.95 1fv5A13 LEU 12 HB2 0.01 0.06 0.07 -0.04 1.64 1.73 1fv5A13 LEU 12 HB3 0.00 0.02 0.04 -0.04 1.64 1.67 1fv5A13 LEU 12 HG -0.01 0.02 0.05 -0.04 1.64 1.66 1fv5A13 LEU 12 HD13 -0.00 0.01 0.12 -0.04 0.93 1.02 1fv5A13 LEU 12 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 1fv5A13 PRO 13 HA 0.03 0.11 0.35 -0.51 4.44 4.41 1fv5A13 PRO 13 HB2 0.04 0.07 -0.01 -0.04 2.28 2.34 1fv5A13 PRO 13 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1fv5A13 PRO 13 HG2 0.06 0.03 -0.09 -0.04 2.03 1.99 1fv5A13 PRO 13 HG3 0.03 0.07 0.02 -0.04 2.03 2.10 1fv5A13 PRO 13 HD2 0.02 -0.12 -0.09 -0.04 3.68 3.46 1fv5A13 PRO 13 HD3 0.02 0.14 0.11 -0.04 3.65 3.87 1fv5A13 CYS 14 H 0.05 0.20 -0.77 -0.55 8.50 7.44 1fv5A13 CYS 14 HA 0.08 0.22 0.89 -0.75 4.58 5.02 1fv5A13 CYS 14 HB2 0.10 -0.05 0.06 -0.04 2.97 3.04 1fv5A13 CYS 14 HB3 0.13 -0.01 -0.04 -0.04 2.97 3.02 1fv5A13 GLY 15 H 0.04 0.47 0.17 -0.55 8.43 8.57 1fv5A13 GLY 15 HA2 0.02 -0.02 0.27 -0.51 4.01 3.77 1fv5A13 GLY 15 HA3 0.03 0.12 0.50 -0.51 4.01 4.15 1fv5A13 ILE 16 H 0.05 0.17 -0.12 -0.55 8.25 7.80 1fv5A13 ILE 16 HA 0.03 0.21 0.88 -0.75 4.18 4.54 1fv5A13 ILE 16 HB 0.11 -0.10 0.03 -0.04 1.89 1.89 1fv5A13 ILE 16 HG12 0.05 0.08 -0.19 -0.04 1.49 1.39 1fv5A13 ILE 16 HG13 0.07 0.05 -0.72 -0.04 1.21 0.57 1fv5A13 ILE 16 HG23 -0.06 0.03 -0.15 -0.04 0.93 0.70 1fv5A13 ILE 16 HD13 0.16 -0.01 -0.08 -0.04 0.88 0.90 1fv5A13 ALA 17 H 0.03 0.24 0.06 -0.55 8.40 8.18 1fv5A13 ALA 17 HA 0.14 -0.08 0.74 -0.75 4.34 4.39 1fv5A13 ALA 17 HB3 0.06 0.04 0.11 -0.04 1.41 1.58 1fv5A13 PHE 18 H 0.40 0.08 0.07 -0.55 8.34 8.33 1fv5A13 PHE 18 HA -0.01 0.18 0.58 -0.75 4.62 4.63 1fv5A13 PHE 18 HB2 0.03 -0.00 0.02 -0.04 3.15 3.16 1fv5A13 PHE 18 HB3 -0.02 -0.22 0.15 -0.04 3.06 2.93 1fv5A13 PHE 18 HD2 -0.09 -0.02 -0.13 -0.04 7.28 7.00 1fv5A13 PHE 18 HE2 -0.25 0.04 -0.07 -0.04 7.38 7.06 1fv5A13 PHE 18 HZ -0.12 0.04 -0.05 -0.04 7.32 7.15 1fv5A13 SER 19 H 0.10 0.08 0.15 -0.55 8.46 8.25 1fv5A13 SER 19 HA -0.11 0.21 0.64 -0.75 4.49 4.47 1fv5A13 SER 19 HB2 -0.06 -0.01 0.12 -0.04 3.95 3.97 1fv5A13 SER 19 HB3 -0.08 -0.03 -0.01 -0.04 3.93 3.77 1fv5A13 SER 20 H -0.00 0.05 0.04 -0.55 8.46 8.01 1fv5A13 SER 20 HA -0.60 0.23 0.44 -0.75 4.49 3.81 1fv5A13 SER 20 HB2 -0.14 -0.04 -0.31 -0.04 3.95 3.42 1fv5A13 SER 20 HB3 -0.09 -0.18 0.02 -0.04 3.93 3.64 1fv5A13 PRO 21 HA 0.05 0.10 0.40 -0.51 4.44 4.49 1fv5A13 PRO 21 HB2 0.02 0.08 -0.03 -0.04 2.28 2.31 1fv5A13 PRO 21 HB3 0.07 0.11 0.02 -0.04 2.02 2.17 1fv5A13 PRO 21 HG2 -0.00 -0.05 0.13 -0.04 2.03 2.06 1fv5A13 PRO 21 HG3 0.03 0.18 0.05 -0.04 2.03 2.26 1fv5A13 PRO 21 HD2 -0.08 0.14 0.23 -0.04 3.68 3.92 1fv5A13 PRO 21 HD3 0.02 0.22 0.12 -0.04 3.65 3.97 1fv5A13 SER 22 H -0.01 0.22 -0.03 -0.55 8.46 8.09 1fv5A13 SER 22 HA -0.01 0.12 0.36 -0.75 4.49 4.21 1fv5A13 SER 22 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.90 1fv5A13 SER 22 HB3 -0.00 0.07 -0.01 -0.04 3.93 3.95 1fv5A13 THR 23 H -0.00 0.07 -0.50 -0.55 8.28 7.29 1fv5A13 THR 23 HA 0.04 0.12 0.38 -0.75 4.39 4.17 1fv5A13 THR 23 HB 0.32 0.05 0.07 -0.04 4.32 4.72 1fv5A13 THR 23 HG23 0.04 -0.03 0.00 -0.04 1.22 1.20 1fv5A13 LEU 24 H -0.09 0.33 -0.27 -0.55 8.37 7.79 1fv5A13 LEU 24 HA -0.56 0.01 0.44 -0.75 4.35 3.48 1fv5A13 LEU 24 HB2 -0.07 0.12 0.11 -0.04 1.64 1.76 1fv5A13 LEU 24 HB3 -0.16 -0.05 0.08 -0.04 1.64 1.48 1fv5A13 LEU 24 HG -0.02 0.08 0.38 -0.04 1.64 2.03 1fv5A13 LEU 24 HD13 0.04 -0.03 0.02 -0.04 0.93 0.92 1fv5A13 LEU 24 HD23 -0.13 -0.05 -0.04 -0.04 0.89 0.64 1fv5A13 GLU 25 H -0.05 0.42 -0.18 -0.55 8.60 8.24 1fv5A13 GLU 25 HA -0.03 0.03 0.33 -0.75 4.29 3.87 1fv5A13 GLU 25 HB2 -0.01 -0.02 0.14 -0.04 2.09 2.15 1fv5A13 GLU 25 HB3 -0.01 0.09 0.03 -0.04 1.99 2.07 1fv5A13 GLU 25 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1fv5A13 GLU 25 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 1fv5A13 ALA 26 H -0.03 0.30 -0.52 -0.55 8.40 7.60 1fv5A13 ALA 26 HA 0.04 0.09 0.51 -0.75 4.34 4.23 1fv5A13 ALA 26 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1fv5A13 HIS 27 H -0.05 0.35 -0.11 -0.55 8.41 8.05 1fv5A13 HIS 27 HA 0.04 0.06 0.57 -0.75 4.63 4.54 1fv5A13 HIS 27 HB2 -0.55 0.00 0.10 -0.04 3.26 2.78 1fv5A13 HIS 27 HB3 -0.48 0.06 0.31 -0.04 3.20 3.05 1fv5A13 HIS 27 HD2 -0.12 0.01 -0.09 -0.04 6.97 6.73 1fv5A13 HIS 27 HE1 0.24 0.07 -0.13 -0.04 7.75 7.89 1fv5A13 GLN 28 H 0.00 1.00 0.18 -0.55 8.47 9.11 1fv5A13 GLN 28 HA -0.11 0.01 0.39 -0.75 4.36 3.90 1fv5A13 GLN 28 HB2 -0.02 0.06 0.03 -0.04 2.15 2.18 1fv5A13 GLN 28 HB3 -0.04 0.06 -0.07 -0.04 2.02 1.93 1fv5A13 GLN 28 HG2 0.03 -0.05 0.05 -0.04 2.40 2.38 1fv5A13 GLN 28 HG3 -0.00 -0.05 -0.01 -0.04 2.39 2.29 1fv5A13 GLN 28 HE21 -0.01 -0.04 0.03 -0.04 6.97 6.91 1fv5A13 GLN 28 HE22 -0.03 0.01 0.03 -0.04 7.69 7.66 1fv5A13 ALA 29 H -0.02 0.05 -0.97 -0.55 8.40 6.92 1fv5A13 ALA 29 HA -0.10 0.02 0.41 -0.75 4.34 3.92 1fv5A13 ALA 29 HB3 0.12 -0.00 0.11 -0.04 1.41 1.59 1fv5A13 TYR 30 H 0.12 0.21 0.03 -0.55 8.29 8.11 1fv5A13 TYR 30 HA -0.07 0.24 0.70 -0.75 4.56 4.68 1fv5A13 TYR 30 HB2 0.02 -0.04 -0.02 -0.04 3.06 2.98 1fv5A13 TYR 30 HB3 -0.04 -0.04 0.12 -0.04 2.98 2.98 1fv5A13 TYR 30 HD2 -0.02 -0.07 -0.10 -0.04 7.15 6.91 1fv5A13 TYR 30 HE2 0.00 -0.04 -0.01 -0.04 6.85 6.76 1fv5A13 TYR 31 H 0.02 0.44 0.22 -0.55 8.29 8.41 1fv5A13 TYR 31 HA -0.09 0.15 0.88 -0.75 4.56 4.75 1fv5A13 TYR 31 HB2 -0.04 0.01 0.29 -0.04 3.06 3.28 1fv5A13 TYR 31 HB3 -0.32 -0.07 0.04 -0.04 2.98 2.59 1fv5A13 TYR 31 HD2 0.17 -0.00 -0.05 -0.04 7.15 7.23 1fv5A13 TYR 31 HE2 0.09 -0.01 -0.01 -0.04 6.85 6.88 1fv5A13 CYS 32 H -0.38 0.62 0.07 -0.55 8.50 8.27 1fv5A13 CYS 32 HA -0.21 0.02 0.45 -0.75 4.58 4.08 1fv5A13 CYS 32 HB2 -0.43 -0.10 -0.11 -0.04 2.97 2.29 1fv5A13 CYS 32 HB3 -0.14 0.09 0.19 -0.04 2.97 3.07 1fv5A13 SER 33 H -0.12 0.52 0.06 -0.55 8.46 8.37 1fv5A13 SER 33 HA -0.03 -0.01 0.30 -0.75 4.49 4.00 1fv5A13 SER 33 HB2 -0.01 -0.06 -0.41 -0.04 3.95 3.43 1fv5A13 SER 33 HB3 -0.02 0.09 0.04 -0.04 3.93 4.00 1fv5A13 HIS 34 H 0.20 0.07 0.03 -0.55 8.41 8.18 1fv5A13 HIS 34 HA -0.01 0.17 0.47 -0.75 4.63 4.51 1fv5A13 HIS 34 HB2 -0.01 -0.06 0.20 -0.04 3.26 3.35 1fv5A13 HIS 34 HB3 0.01 0.04 0.11 -0.04 3.20 3.31 1fv5A13 HIS 34 HD2 0.02 0.02 0.02 -0.04 6.97 6.98 1fv5A13 HIS 34 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.68 1fv5A13 ARG 35 H -0.11 0.53 0.09 -0.55 8.46 8.42 1fv5A13 ARG 35 HA -0.04 0.01 0.50 -0.75 4.34 4.06 1fv5A13 ARG 35 HB2 -0.16 0.22 0.04 -0.04 1.90 1.96 1fv5A13 ARG 35 HB3 -0.15 -0.03 -0.00 -0.04 1.80 1.57 1fv5A13 ARG 35 HG2 -0.05 -0.13 0.04 -0.04 1.67 1.48 1fv5A13 ARG 35 HG3 -0.06 0.09 -0.05 -0.04 1.67 1.60 1fv5A13 ARG 35 HD2 -0.05 -0.08 0.02 -0.04 3.22 3.07 1fv5A13 ARG 35 HD3 -0.09 0.19 0.05 -0.04 3.22 3.32 1fv5A13 ILE 36 H -0.06 0.06 0.07 -0.55 8.25 7.76 1fv5A13 ILE 36 HA -0.07 0.22 0.53 -0.75 4.18 4.11 1fv5A13 ILE 36 HB 0.01 0.12 -0.22 -0.04 1.89 1.75 1fv5A13 ILE 36 HG12 0.00 -0.04 0.04 -0.04 1.49 1.46 1fv5A13 ILE 36 HG13 0.02 0.03 0.06 -0.04 1.21 1.28 1fv5A13 ILE 36 HG23 -0.01 -0.00 0.01 -0.04 0.93 0.89 1fv5A13 ILE 36 HD13 0.02 -0.01 -0.00 -0.04 0.88 0.85