============================================================================= 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 -8.104 1.665 -5.667 -99.200 -91.000 PHE 18 1.000 -1.722 -6.253 -4.032 -99.200 -91.000 HIS 27 0.900 3.055 -5.569 -2.054 -99.200 -91.000 TYR 30 0.840 4.370 -10.497 7.152 -99.200 -91.000 TYR 31 0.840 3.731 -10.389 -0.152 -99.200 -91.000 HIS 34 0.900 12.474 -8.426 2.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fv5A12 GLY 1 HA2 -0.02 0.13 0.09 -0.51 4.01 3.70 1fv5A12 GLY 1 HA3 -0.02 -0.13 0.17 -0.51 4.01 3.52 1fv5A12 SER 2 H -0.02 0.05 0.02 -0.55 8.46 7.96 1fv5A12 SER 2 HA -0.02 -0.05 0.39 -0.75 4.49 4.05 1fv5A12 SER 2 HB2 -0.01 0.21 -0.30 -0.04 3.95 3.81 1fv5A12 SER 2 HB3 -0.01 -0.03 0.12 -0.04 3.93 3.97 1fv5A12 LEU 3 H -0.01 0.55 0.46 -0.55 8.37 8.82 1fv5A12 LEU 3 HA -0.01 0.14 0.70 -0.75 4.35 4.43 1fv5A12 LEU 3 HB2 -0.01 -0.10 0.11 -0.04 1.64 1.60 1fv5A12 LEU 3 HB3 -0.01 0.02 -0.06 -0.04 1.64 1.55 1fv5A12 LEU 3 HG -0.01 0.09 0.01 -0.04 1.64 1.70 1fv5A12 LEU 3 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1fv5A12 LEU 3 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1fv5A12 LEU 4 H -0.01 0.10 0.04 -0.55 8.37 7.95 1fv5A12 LEU 4 HA -0.01 -0.02 0.38 -0.75 4.35 3.95 1fv5A12 LEU 4 HB2 -0.01 0.06 -0.42 -0.04 1.64 1.24 1fv5A12 LEU 4 HB3 -0.01 0.04 0.19 -0.04 1.64 1.83 1fv5A12 LEU 4 HG -0.00 0.01 -0.00 -0.04 1.64 1.60 1fv5A12 LEU 4 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.88 1fv5A12 LEU 4 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1fv5A12 LYS 5 H -0.01 0.56 0.39 -0.55 8.42 8.80 1fv5A12 LYS 5 HA -0.01 0.04 0.62 -0.75 4.32 4.22 1fv5A12 LYS 5 HB2 -0.01 0.13 0.24 -0.04 1.87 2.19 1fv5A12 LYS 5 HB3 -0.01 0.08 0.04 -0.04 1.79 1.86 1fv5A12 LYS 5 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 1fv5A12 LYS 5 HG3 -0.00 -0.07 0.04 -0.04 1.46 1.39 1fv5A12 LYS 5 HD2 -0.00 0.02 0.05 -0.04 1.69 1.71 1fv5A12 LYS 5 HD3 -0.00 0.03 0.03 -0.04 1.68 1.69 1fv5A12 LYS 5 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1fv5A12 LYS 5 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1fv5A12 PRO 6 HA -0.03 0.04 0.25 -0.51 4.44 4.20 1fv5A12 PRO 6 HB2 -0.02 -0.04 0.04 -0.04 2.28 2.23 1fv5A12 PRO 6 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1fv5A12 PRO 6 HG2 0.00 -0.00 -0.04 -0.04 2.03 1.94 1fv5A12 PRO 6 HG3 -0.00 0.02 0.04 -0.04 2.03 2.05 1fv5A12 PRO 6 HD2 -0.00 0.04 0.22 -0.04 3.68 3.89 1fv5A12 PRO 6 HD3 -0.01 0.32 0.25 -0.04 3.65 4.18 1fv5A12 ALA 7 H -0.06 0.04 0.13 -0.55 8.40 7.95 1fv5A12 ALA 7 HA -0.06 0.07 0.38 -0.75 4.34 3.98 1fv5A12 ALA 7 HB3 -0.08 0.03 -0.06 -0.04 1.41 1.26 1fv5A12 ARG 8 H -0.14 0.05 0.16 -0.55 8.46 7.97 1fv5A12 ARG 8 HA -0.57 0.12 0.54 -0.75 4.34 3.67 1fv5A12 ARG 8 HB2 -0.13 0.03 0.13 -0.04 1.90 1.89 1fv5A12 ARG 8 HB3 -0.10 -0.00 0.04 -0.04 1.80 1.69 1fv5A12 ARG 8 HG2 -0.16 -0.07 0.01 -0.04 1.67 1.41 1fv5A12 ARG 8 HG3 -0.17 0.04 0.03 -0.04 1.67 1.53 1fv5A12 ARG 8 HD2 -0.06 0.01 0.02 -0.04 3.22 3.15 1fv5A12 ARG 8 HD3 -0.04 -0.00 -0.01 -0.04 3.22 3.13 1fv5A12 PHE 9 H -0.68 0.20 0.06 -0.55 8.34 7.37 1fv5A12 PHE 9 HA 0.00 0.18 0.84 -0.75 4.62 4.88 1fv5A12 PHE 9 HB2 0.04 -0.07 0.02 -0.04 3.15 3.10 1fv5A12 PHE 9 HB3 0.01 0.01 -0.11 -0.04 3.06 2.93 1fv5A12 PHE 9 HD2 0.02 -0.02 -0.01 -0.04 7.28 7.22 1fv5A12 PHE 9 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 1fv5A12 PHE 9 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 1fv5A12 MET 10 H 0.07 0.27 -0.15 -0.55 8.47 8.11 1fv5A12 MET 10 HA 0.13 0.10 0.77 -0.75 4.52 4.77 1fv5A12 MET 10 HB2 0.12 0.08 -0.20 -0.04 2.15 2.10 1fv5A12 MET 10 HB3 0.04 -0.02 0.04 -0.04 2.03 2.06 1fv5A12 MET 10 HG2 0.05 -0.04 -0.21 -0.04 2.63 2.39 1fv5A12 MET 10 HG3 0.07 -0.00 -0.17 -0.04 2.56 2.42 1fv5A12 MET 10 HE3 0.03 0.00 -0.10 -0.04 2.10 2.00 1fv5A12 CYS 11 H 0.09 0.52 0.17 -0.55 8.50 8.73 1fv5A12 CYS 11 HA 0.05 0.15 0.76 -0.75 4.58 4.79 1fv5A12 CYS 11 HB2 -0.01 0.04 0.18 -0.04 2.97 3.14 1fv5A12 CYS 11 HB3 0.06 -0.08 0.27 -0.04 2.97 3.18 1fv5A12 LEU 12 H 0.04 0.37 0.14 -0.55 8.37 8.37 1fv5A12 LEU 12 HA 0.04 0.06 0.44 -0.75 4.35 4.13 1fv5A12 LEU 12 HB2 0.02 0.06 0.05 -0.04 1.64 1.74 1fv5A12 LEU 12 HB3 0.02 0.03 0.03 -0.04 1.64 1.68 1fv5A12 LEU 12 HG 0.03 -0.05 -0.07 -0.04 1.64 1.51 1fv5A12 LEU 12 HD13 0.01 0.03 0.09 -0.04 0.93 1.02 1fv5A12 LEU 12 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 1fv5A12 PRO 13 HA 0.03 0.08 0.31 -0.51 4.44 4.35 1fv5A12 PRO 13 HB2 0.06 0.00 -0.06 -0.04 2.28 2.24 1fv5A12 PRO 13 HB3 0.03 0.07 0.06 -0.04 2.02 2.14 1fv5A12 PRO 13 HG2 0.03 0.06 0.05 -0.04 2.03 2.13 1fv5A12 PRO 13 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 1fv5A12 PRO 13 HD2 0.05 -0.07 0.08 -0.04 3.68 3.70 1fv5A12 PRO 13 HD3 0.03 0.13 0.18 -0.04 3.65 3.95 1fv5A12 CYS 14 H 0.08 -0.08 -0.73 -0.55 8.50 7.22 1fv5A12 CYS 14 HA 0.07 0.22 0.91 -0.75 4.58 5.02 1fv5A12 CYS 14 HB2 0.13 0.04 -0.02 -0.04 2.97 3.07 1fv5A12 CYS 14 HB3 0.14 -0.04 -0.11 -0.04 2.97 2.92 1fv5A12 GLY 15 H 0.06 0.10 0.05 -0.55 8.43 8.10 1fv5A12 GLY 15 HA2 0.04 -0.06 0.38 -0.51 4.01 3.85 1fv5A12 GLY 15 HA3 0.04 0.15 0.72 -0.51 4.01 4.40 1fv5A12 ILE 16 H 0.05 0.45 0.14 -0.55 8.25 8.34 1fv5A12 ILE 16 HA 0.00 0.15 0.70 -0.75 4.18 4.28 1fv5A12 ILE 16 HB 0.06 -0.11 0.04 -0.04 1.89 1.84 1fv5A12 ILE 16 HG12 0.02 0.22 -0.19 -0.04 1.49 1.50 1fv5A12 ILE 16 HG13 0.06 -0.13 -0.90 -0.04 1.21 0.20 1fv5A12 ILE 16 HG23 -0.11 -0.01 -0.12 -0.04 0.93 0.64 1fv5A12 ILE 16 HD13 0.06 -0.01 -0.12 -0.04 0.88 0.77 1fv5A12 ALA 17 H -0.01 0.24 0.08 -0.55 8.40 8.16 1fv5A12 ALA 17 HA 0.11 -0.01 0.88 -0.75 4.34 4.57 1fv5A12 ALA 17 HB3 0.03 0.03 0.14 -0.04 1.41 1.57 1fv5A12 PHE 18 H 0.28 0.09 0.12 -0.55 8.34 8.28 1fv5A12 PHE 18 HA -0.10 0.18 0.54 -0.75 4.62 4.49 1fv5A12 PHE 18 HB2 -0.05 0.01 0.05 -0.04 3.15 3.13 1fv5A12 PHE 18 HB3 -0.08 -0.30 0.16 -0.04 3.06 2.81 1fv5A12 PHE 18 HD2 -0.14 -0.02 -0.12 -0.04 7.28 6.96 1fv5A12 PHE 18 HE2 -0.35 0.03 -0.08 -0.04 7.38 6.93 1fv5A12 PHE 18 HZ -0.37 0.04 -0.05 -0.04 7.32 6.90 1fv5A12 SER 19 H 0.13 0.07 0.10 -0.55 8.46 8.21 1fv5A12 SER 19 HA -0.34 0.18 0.56 -0.75 4.49 4.13 1fv5A12 SER 19 HB2 -0.11 -0.03 -0.05 -0.04 3.95 3.72 1fv5A12 SER 19 HB3 -0.14 -0.00 0.22 -0.04 3.93 3.97 1fv5A12 SER 20 H 0.05 0.08 -0.01 -0.55 8.46 8.04 1fv5A12 SER 20 HA -0.00 0.24 0.58 -0.75 4.49 4.55 1fv5A12 SER 20 HB2 0.01 0.26 -0.05 -0.04 3.95 4.14 1fv5A12 SER 20 HB3 0.08 -0.08 0.06 -0.04 3.93 3.95 1fv5A12 PRO 21 HA 0.08 0.10 0.35 -0.51 4.44 4.46 1fv5A12 PRO 21 HB2 0.05 -0.03 0.10 -0.04 2.28 2.36 1fv5A12 PRO 21 HB3 0.07 0.11 0.02 -0.04 2.02 2.19 1fv5A12 PRO 21 HG2 0.09 0.11 0.05 -0.04 2.03 2.24 1fv5A12 PRO 21 HG3 0.21 0.13 0.01 -0.04 2.03 2.33 1fv5A12 PRO 21 HD2 0.05 0.14 0.18 -0.04 3.68 4.00 1fv5A12 PRO 21 HD3 0.08 0.19 0.05 -0.04 3.65 3.92 1fv5A12 SER 22 H 0.03 0.19 -0.09 -0.55 8.46 8.05 1fv5A12 SER 22 HA 0.01 0.11 0.38 -0.75 4.49 4.24 1fv5A12 SER 22 HB2 0.02 0.02 0.10 -0.04 3.95 4.05 1fv5A12 SER 22 HB3 0.02 0.02 -0.04 -0.04 3.93 3.90 1fv5A12 THR 23 H 0.02 0.07 -0.42 -0.55 8.28 7.39 1fv5A12 THR 23 HA 0.01 0.09 0.39 -0.75 4.39 4.13 1fv5A12 THR 23 HB 0.10 0.12 0.14 -0.04 4.32 4.64 1fv5A12 THR 23 HG23 0.20 0.00 -0.05 -0.04 1.22 1.33 1fv5A12 LEU 24 H -0.08 0.50 -0.15 -0.55 8.37 8.08 1fv5A12 LEU 24 HA -0.54 -0.01 0.43 -0.75 4.35 3.48 1fv5A12 LEU 24 HB2 -0.06 0.13 0.10 -0.04 1.64 1.77 1fv5A12 LEU 24 HB3 -0.15 -0.06 0.07 -0.04 1.64 1.45 1fv5A12 LEU 24 HG -0.01 0.10 0.20 -0.04 1.64 1.90 1fv5A12 LEU 24 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.93 1fv5A12 LEU 24 HD23 -0.14 -0.06 -0.04 -0.04 0.89 0.60 1fv5A12 GLU 25 H -0.04 0.43 -0.18 -0.55 8.60 8.27 1fv5A12 GLU 25 HA -0.01 0.02 0.39 -0.75 4.29 3.93 1fv5A12 GLU 25 HB2 -0.00 0.00 0.15 -0.04 2.09 2.19 1fv5A12 GLU 25 HB3 0.01 0.10 0.03 -0.04 1.99 2.09 1fv5A12 GLU 25 HG2 0.00 -0.01 0.09 -0.04 2.34 2.38 1fv5A12 GLU 25 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 1fv5A12 ALA 26 H -0.01 0.30 -0.50 -0.55 8.40 7.65 1fv5A12 ALA 26 HA 0.12 0.11 0.46 -0.75 4.34 4.28 1fv5A12 ALA 26 HB3 0.06 0.02 0.08 -0.04 1.41 1.52 1fv5A12 HIS 27 H -0.03 0.37 -0.12 -0.55 8.41 8.08 1fv5A12 HIS 27 HA -0.05 0.07 0.53 -0.75 4.63 4.43 1fv5A12 HIS 27 HB2 -0.54 0.00 0.11 -0.04 3.26 2.79 1fv5A12 HIS 27 HB3 -0.47 0.10 0.29 -0.04 3.20 3.08 1fv5A12 HIS 27 HD2 -0.17 0.02 -0.04 -0.04 6.97 6.74 1fv5A12 HIS 27 HE1 0.09 0.06 -0.05 -0.04 7.75 7.82 1fv5A12 GLN 28 H -0.01 0.82 0.12 -0.55 8.47 8.85 1fv5A12 GLN 28 HA -0.18 0.02 0.51 -0.75 4.36 3.97 1fv5A12 GLN 28 HB2 -0.02 0.09 0.11 -0.04 2.15 2.30 1fv5A12 GLN 28 HB3 -0.03 0.05 -0.05 -0.04 2.02 1.95 1fv5A12 GLN 28 HG2 -0.01 -0.08 0.06 -0.04 2.40 2.33 1fv5A12 GLN 28 HG3 -0.00 -0.06 0.01 -0.04 2.39 2.30 1fv5A12 GLN 28 HE21 -0.02 -0.09 0.01 -0.04 6.97 6.82 1fv5A12 GLN 28 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 1fv5A12 ALA 29 H 0.02 0.30 -0.43 -0.55 8.40 7.74 1fv5A12 ALA 29 HA -0.06 0.08 0.55 -0.75 4.34 4.16 1fv5A12 ALA 29 HB3 0.03 -0.04 0.15 -0.04 1.41 1.51 1fv5A12 TYR 30 H 0.07 0.04 -0.74 -0.55 8.29 7.11 1fv5A12 TYR 30 HA -0.07 0.12 0.62 -0.75 4.56 4.47 1fv5A12 TYR 30 HB2 0.12 0.25 -0.08 -0.04 3.06 3.30 1fv5A12 TYR 30 HB3 -0.09 -0.10 -0.07 -0.04 2.98 2.68 1fv5A12 TYR 30 HD2 -0.03 -0.03 -0.04 -0.04 7.15 7.00 1fv5A12 TYR 30 HE2 -0.01 -0.06 0.02 -0.04 6.85 6.76 1fv5A12 TYR 31 H 0.21 0.50 0.23 -0.55 8.29 8.68 1fv5A12 TYR 31 HA -0.12 0.11 0.76 -0.75 4.56 4.56 1fv5A12 TYR 31 HB2 -0.64 -0.03 0.30 -0.04 3.06 2.65 1fv5A12 TYR 31 HB3 -0.08 -0.06 0.05 -0.04 2.98 2.84 1fv5A12 TYR 31 HD2 0.10 0.06 0.07 -0.04 7.15 7.34 1fv5A12 TYR 31 HE2 0.07 0.00 -0.06 -0.04 6.85 6.82 1fv5A12 CYS 32 H -0.66 0.13 0.07 -0.55 8.50 7.50 1fv5A12 CYS 32 HA -0.10 -0.07 0.37 -0.75 4.58 4.02 1fv5A12 CYS 32 HB2 -0.42 -0.06 0.07 -0.04 2.97 2.53 1fv5A12 CYS 32 HB3 -0.10 0.04 0.06 -0.04 2.97 2.93 1fv5A12 SER 33 H -0.10 0.02 0.18 -0.55 8.46 8.01 1fv5A12 SER 33 HA -0.04 -0.10 0.40 -0.75 4.49 4.00 1fv5A12 SER 33 HB2 -0.05 -0.09 -0.35 -0.04 3.95 3.42 1fv5A12 SER 33 HB3 -0.07 0.14 0.22 -0.04 3.93 4.19 1fv5A12 HIS 34 H 0.07 0.05 0.04 -0.55 8.41 8.02 1fv5A12 HIS 34 HA -0.06 0.33 0.67 -0.75 4.63 4.83 1fv5A12 HIS 34 HB2 -0.02 -0.09 0.17 -0.04 3.26 3.28 1fv5A12 HIS 34 HB3 -0.03 0.01 0.15 -0.04 3.20 3.28 1fv5A12 HIS 34 HD2 -0.03 0.04 0.01 -0.04 6.97 6.94 1fv5A12 HIS 34 HE1 -0.00 -0.05 -0.00 -0.04 7.75 7.65 1fv5A12 ARG 35 H -0.06 0.43 -0.36 -0.55 8.46 7.91 1fv5A12 ARG 35 HA -0.01 0.02 0.48 -0.75 4.34 4.07 1fv5A12 ARG 35 HB2 -0.06 0.17 0.01 -0.04 1.90 1.98 1fv5A12 ARG 35 HB3 -0.05 -0.04 -0.07 -0.04 1.80 1.59 1fv5A12 ARG 35 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.56 1fv5A12 ARG 35 HG3 -0.02 -0.03 -0.08 -0.04 1.67 1.49 1fv5A12 ARG 35 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1fv5A12 ARG 35 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1fv5A12 ILE 36 H -0.03 0.07 0.06 -0.55 8.25 7.80 1fv5A12 ILE 36 HA -0.05 0.29 0.68 -0.75 4.18 4.34 1fv5A12 ILE 36 HB -0.02 0.06 -0.03 -0.04 1.89 1.86 1fv5A12 ILE 36 HG12 -0.02 -0.03 0.04 -0.04 1.49 1.44 1fv5A12 ILE 36 HG13 -0.03 0.05 0.06 -0.04 1.21 1.24 1fv5A12 ILE 36 HG23 -0.02 -0.00 0.06 -0.04 0.93 0.93 1fv5A12 ILE 36 HD13 -0.01 -0.00 0.00 -0.04 0.88 0.83