============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 1 0.840 -0.067 8.564 -2.487 -99.200 -91.000 PHE 4 1.000 3.358 4.508 -5.452 -99.200 -91.000 TRP 10 1.040 -0.342 1.562 -2.243 -99.200 -91.000 TRP6 10 1.020 -2.377 0.490 -1.577 -99.200 -91.000 TYR 19 0.840 -0.619 -9.298 0.087 -99.200 -91.000 PHE 23 1.000 -5.417 -4.728 -0.815 -99.200 -91.000 PHE 28 1.000 -9.950 -2.849 -0.469 -99.200 -91.000 PHE 31 1.000 -2.708 4.095 -6.820 -99.200 -91.000 HIS 52 0.900 3.162 -9.283 3.690 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sggA9 TYR 7 H -0.00 0.20 0.05 -0.55 8.29 7.98 1sggA9 TYR 7 HA -0.39 -0.04 0.14 -0.75 4.56 3.52 1sggA9 TYR 7 HB2 0.01 -0.05 0.12 -0.04 3.06 3.10 1sggA9 TYR 7 HB3 -0.01 0.03 0.07 -0.04 2.98 3.03 1sggA9 TYR 7 HD2 -0.07 -0.07 0.04 -0.04 7.15 7.00 1sggA9 TYR 7 HE2 -0.26 -0.03 -0.01 -0.04 6.85 6.50 1sggA9 THR 8 H -0.43 0.23 0.03 -0.55 8.28 7.56 1sggA9 THR 8 HA -0.67 0.15 0.56 -0.75 4.39 3.67 1sggA9 THR 8 HB -0.30 0.04 0.20 -0.04 4.32 4.22 1sggA9 THR 8 HG23 -0.49 -0.00 0.00 -0.04 1.22 0.69 1sggA9 SER 9 H -0.79 0.17 -0.68 -0.55 8.46 6.61 1sggA9 SER 9 HA -0.16 0.23 0.82 -0.75 4.49 4.62 1sggA9 SER 9 HB2 -0.10 0.02 0.02 -0.04 3.95 3.85 1sggA9 SER 9 HB3 -0.24 -0.04 -0.16 -0.04 3.93 3.45 1sggA9 PHE 10 H -0.73 0.08 0.01 -0.55 8.34 7.14 1sggA9 PHE 10 HA 0.15 0.03 0.39 -0.75 4.62 4.43 1sggA9 PHE 10 HB2 -0.03 0.06 -0.06 -0.04 3.15 3.07 1sggA9 PHE 10 HB3 0.53 -0.13 -0.11 -0.04 3.06 3.31 1sggA9 PHE 10 HD2 0.11 0.01 -0.09 -0.04 7.28 7.27 1sggA9 PHE 10 HE2 0.21 0.02 -0.00 -0.04 7.38 7.56 1sggA9 PHE 10 HZ 0.17 0.02 0.02 -0.04 7.32 7.49 1sggA9 ASN 11 H 0.35 0.01 0.19 -0.55 8.53 8.54 1sggA9 ASN 11 HA 0.22 0.23 0.64 -0.75 4.76 5.09 1sggA9 ASN 11 HB2 0.17 -0.07 0.18 -0.04 2.88 3.12 1sggA9 ASN 11 HB3 0.14 -0.02 -0.01 -0.04 2.79 2.86 1sggA9 ASN 11 HD21 0.11 -0.00 0.09 -0.04 7.03 7.18 1sggA9 ASN 11 HD22 0.07 0.02 -0.00 -0.04 7.74 7.79 1sggA9 THR 12 H 0.35 -0.02 0.14 -0.55 8.28 8.21 1sggA9 THR 12 HA -0.23 0.21 0.48 -0.75 4.39 4.10 1sggA9 THR 12 HB -0.03 -0.02 0.11 -0.04 4.32 4.35 1sggA9 THR 12 HG23 0.04 0.04 -0.01 -0.04 1.22 1.25 1sggA9 VAL 13 H -0.30 0.59 0.18 -0.55 8.24 8.16 1sggA9 VAL 13 HA 0.29 0.03 0.32 -0.75 4.13 4.01 1sggA9 VAL 13 HB 0.08 -0.01 0.21 -0.04 2.12 2.36 1sggA9 VAL 13 HG13 0.33 0.03 0.01 -0.04 0.97 1.30 1sggA9 VAL 13 HG23 0.06 -0.07 -0.27 -0.04 0.95 0.63 1sggA9 ASP 14 H 0.02 0.06 -0.57 -0.55 8.40 7.36 1sggA9 ASP 14 HA -0.03 0.10 0.35 -0.75 4.63 4.30 1sggA9 ASP 14 HB2 0.02 0.03 0.05 -0.04 2.71 2.77 1sggA9 ASP 14 HB3 0.04 -0.04 0.02 -0.04 2.70 2.68 1sggA9 GLU 15 H 0.12 0.17 -0.07 -0.55 8.60 8.27 1sggA9 GLU 15 HA 0.03 0.13 0.48 -0.75 4.29 4.18 1sggA9 GLU 15 HB2 0.32 -0.15 0.26 -0.04 2.09 2.48 1sggA9 GLU 15 HB3 0.28 0.10 0.12 -0.04 1.99 2.45 1sggA9 GLU 15 HG2 0.12 -0.03 0.04 -0.04 2.34 2.43 1sggA9 GLU 15 HG3 0.18 0.00 0.13 -0.04 2.34 2.61 1sggA9 TRP 16 H 0.25 0.31 -0.34 -0.55 7.97 7.65 1sggA9 TRP 16 HA -1.04 0.11 0.51 -0.75 4.62 3.44 1sggA9 TRP 16 HB2 0.52 0.01 -0.05 -0.04 3.23 3.67 1sggA9 TRP 16 HB3 0.06 -0.02 0.11 -0.04 3.23 3.34 1sggA9 TRP 16 HD1 -0.21 -0.01 -0.03 -0.04 7.22 6.92 1sggA9 TRP 16 HE1 -0.08 0.02 -0.10 -0.04 10.20 10.00 1sggA9 TRP 16 HE3 -0.03 -0.07 0.03 -0.04 7.59 7.47 1sggA9 TRP 16 HZ2 -0.03 -0.10 -0.47 -0.04 7.44 6.80 1sggA9 TRP 16 HZ3 0.24 0.03 -0.02 -0.04 7.13 7.34 1sggA9 TRP 16 HH2 0.13 0.02 -0.05 -0.04 7.19 7.24 1sggA9 LEU 17 H -0.24 0.73 0.07 -0.55 8.37 8.38 1sggA9 LEU 17 HA -1.11 0.05 0.27 -0.75 4.35 2.81 1sggA9 LEU 17 HB2 -0.36 0.08 0.03 -0.04 1.64 1.34 1sggA9 LEU 17 HB3 -0.62 -0.04 -0.01 -0.04 1.64 0.93 1sggA9 LEU 17 HG -0.49 0.09 0.15 -0.04 1.64 1.35 1sggA9 LEU 17 HD13 -0.57 -0.03 -0.04 -0.04 0.93 0.25 1sggA9 LEU 17 HD23 -1.84 -0.01 -0.03 -0.04 0.89 -1.03 1sggA9 ASP 18 H -0.25 0.20 -0.89 -0.55 8.40 6.92 1sggA9 ASP 18 HA -0.17 -0.12 0.31 -0.75 4.63 3.90 1sggA9 ASP 18 HB2 -0.09 0.28 0.13 -0.04 2.71 2.99 1sggA9 ASP 18 HB3 -0.11 0.16 0.03 -0.04 2.70 2.73 1sggA9 ALA 19 H -0.29 0.40 -0.26 -0.55 8.40 7.70 1sggA9 ALA 19 HA -0.09 0.03 0.41 -0.75 4.34 3.94 1sggA9 ALA 19 HB3 -0.15 0.03 0.10 -0.04 1.41 1.34 1sggA9 ILE 20 H -0.36 0.24 -0.81 -0.55 8.25 6.78 1sggA9 ILE 20 HA -0.19 0.18 0.76 -0.75 4.18 4.17 1sggA9 ILE 20 HB -0.37 -0.04 0.07 -0.04 1.89 1.51 1sggA9 ILE 20 HG12 -0.69 0.04 -0.01 -0.04 1.49 0.79 1sggA9 ILE 20 HG13 -0.62 0.14 -0.15 -0.04 1.21 0.54 1sggA9 ILE 20 HG23 -0.25 0.03 -0.18 -0.04 0.93 0.49 1sggA9 ILE 20 HD13 -0.95 -0.03 -0.07 -0.04 0.88 -0.22 1sggA9 LYS 21 H -0.18 0.33 -0.39 -0.55 8.42 7.63 1sggA9 LYS 21 HA -0.11 -0.03 0.35 -0.75 4.32 3.78 1sggA9 LYS 21 HB2 -0.08 -0.00 -0.28 -0.04 1.87 1.47 1sggA9 LYS 21 HB3 -0.08 0.08 0.20 -0.04 1.79 1.95 1sggA9 LYS 21 HG2 0.05 -0.06 0.06 -0.04 1.46 1.46 1sggA9 LYS 21 HG3 -0.02 -0.00 0.06 -0.04 1.46 1.46 1sggA9 LYS 21 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 1sggA9 LYS 21 HD3 0.02 0.03 -0.02 -0.04 1.68 1.66 1sggA9 LYS 21 HE2 0.13 -0.00 0.02 -0.04 2.99 3.10 1sggA9 LYS 21 HE3 0.06 -0.03 0.02 -0.04 2.99 2.99 1sggA9 MET 22 H -0.24 0.21 -0.08 -0.55 8.47 7.81 1sggA9 MET 22 HA -0.29 0.17 0.72 -0.75 4.52 4.37 1sggA9 MET 22 HB2 -0.57 0.16 -0.07 -0.04 2.15 1.62 1sggA9 MET 22 HB3 -0.74 -0.12 0.09 -0.04 2.03 1.22 1sggA9 MET 22 HG2 -0.86 0.41 -0.77 -0.04 2.63 1.37 1sggA9 MET 22 HG3 -0.88 -0.05 -0.15 -0.04 2.56 1.44 1sggA9 MET 22 HE3 -1.02 0.03 0.05 -0.04 2.10 1.12 1sggA9 SER 23 H -0.03 0.20 -0.07 -0.55 8.46 8.02 1sggA9 SER 23 HA -0.03 0.07 0.33 -0.75 4.49 4.10 1sggA9 SER 23 HB2 -0.02 0.04 0.11 -0.04 3.95 4.04 1sggA9 SER 23 HB3 0.01 0.01 0.04 -0.04 3.93 3.96 1sggA9 GLN 24 H 0.17 0.08 -0.66 -0.55 8.47 7.50 1sggA9 GLN 24 HA -0.04 0.16 0.77 -0.75 4.36 4.48 1sggA9 GLN 24 HB2 -0.13 0.03 0.15 -0.04 2.15 2.16 1sggA9 GLN 24 HB3 -0.02 0.01 -0.03 -0.04 2.02 1.94 1sggA9 GLN 24 HG2 0.09 -0.02 -0.17 -0.04 2.40 2.26 1sggA9 GLN 24 HG3 -0.39 0.02 -0.01 -0.04 2.39 1.97 1sggA9 GLN 24 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.91 1sggA9 GLN 24 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 1sggA9 TYR 25 H 0.09 0.46 -0.41 -0.55 8.29 7.88 1sggA9 TYR 25 HA -0.05 0.18 0.80 -0.75 4.56 4.74 1sggA9 TYR 25 HB2 -0.37 0.22 0.08 -0.04 3.06 2.95 1sggA9 TYR 25 HB3 -0.55 -0.04 0.15 -0.04 2.98 2.50 1sggA9 TYR 25 HD2 -0.14 -0.11 -0.19 -0.04 7.15 6.67 1sggA9 TYR 25 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.76 1sggA9 LYS 26 H -0.00 0.17 -0.14 -0.55 8.42 7.89 1sggA9 LYS 26 HA 0.03 0.13 0.42 -0.75 4.32 4.15 1sggA9 LYS 26 HB2 0.00 0.02 0.19 -0.04 1.87 2.05 1sggA9 LYS 26 HB3 0.02 0.05 0.08 -0.04 1.79 1.90 1sggA9 LYS 26 HG2 0.00 0.05 0.05 -0.04 1.46 1.52 1sggA9 LYS 26 HG3 0.01 -0.04 0.01 -0.04 1.46 1.39 1sggA9 LYS 26 HD2 -0.04 -0.01 -0.20 -0.04 1.69 1.40 1sggA9 LYS 26 HD3 -0.01 0.07 0.02 -0.04 1.68 1.71 1sggA9 LYS 26 HE2 -0.02 0.11 0.09 -0.04 2.99 3.13 1sggA9 LYS 26 HE3 -0.02 -0.07 0.02 -0.04 2.99 2.88 1sggA9 GLU 27 H 0.02 0.17 0.04 -0.55 8.60 8.28 1sggA9 GLU 27 HA 0.04 0.07 0.31 -0.75 4.29 3.95 1sggA9 GLU 27 HB2 0.00 -0.04 0.12 -0.04 2.09 2.13 1sggA9 GLU 27 HB3 0.01 0.10 -0.08 -0.04 1.99 1.98 1sggA9 GLU 27 HG2 0.01 -0.03 0.03 -0.04 2.34 2.32 1sggA9 GLU 27 HG3 0.00 0.03 0.02 -0.04 2.34 2.36 1sggA9 SER 28 H 0.04 -0.00 -0.60 -0.55 8.46 7.35 1sggA9 SER 28 HA 0.07 0.18 0.38 -0.75 4.49 4.36 1sggA9 SER 28 HB2 -0.01 -0.05 -0.01 -0.04 3.95 3.84 1sggA9 SER 28 HB3 0.26 0.00 -0.04 -0.04 3.93 4.11 1sggA9 PHE 29 H 0.40 0.40 -0.22 -0.55 8.34 8.37 1sggA9 PHE 29 HA 0.32 -0.01 0.46 -0.75 4.62 4.63 1sggA9 PHE 29 HB2 0.16 0.35 0.27 -0.04 3.15 3.89 1sggA9 PHE 29 HB3 0.28 0.15 0.07 -0.04 3.06 3.52 1sggA9 PHE 29 HD2 0.31 -0.01 -0.00 -0.04 7.28 7.54 1sggA9 PHE 29 HE2 0.15 -0.01 -0.00 -0.04 7.38 7.48 1sggA9 PHE 29 HZ -0.09 -0.01 -0.01 -0.04 7.32 7.17 1sggA9 ALA 30 H 0.17 0.40 -0.51 -0.55 8.40 7.91 1sggA9 ALA 30 HA 0.05 -0.07 0.25 -0.75 4.34 3.82 1sggA9 ALA 30 HB3 0.05 -0.00 -0.00 -0.04 1.41 1.41 1sggA9 SER 31 H 0.01 0.44 -0.36 -0.55 8.46 8.01 1sggA9 SER 31 HA -0.05 0.05 0.49 -0.75 4.49 4.23 1sggA9 SER 31 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 1sggA9 SER 31 HB3 -0.02 0.22 0.25 -0.04 3.93 4.35 1sggA9 ALA 32 H -0.19 0.26 -0.03 -0.55 8.40 7.89 1sggA9 ALA 32 HA -0.28 0.07 0.40 -0.75 4.34 3.78 1sggA9 ALA 32 HB3 -0.73 -0.01 0.07 -0.04 1.41 0.70 1sggA9 GLY 33 H -0.39 0.19 -0.49 -0.55 8.43 7.20 1sggA9 GLY 33 HA2 -0.16 0.04 0.18 -0.51 4.01 3.57 1sggA9 GLY 33 HA3 -0.28 0.21 0.85 -0.51 4.01 4.27 1sggA9 PHE 34 H -0.38 0.58 0.11 -0.55 8.34 8.10 1sggA9 PHE 34 HA 0.05 0.04 0.52 -0.75 4.62 4.47 1sggA9 PHE 34 HB2 0.04 -0.01 0.23 -0.04 3.15 3.37 1sggA9 PHE 34 HB3 0.34 -0.03 0.13 -0.04 3.06 3.47 1sggA9 PHE 34 HD2 -0.70 -0.02 -0.27 -0.04 7.28 6.24 1sggA9 PHE 34 HE2 -0.22 0.07 -0.18 -0.04 7.38 7.00 1sggA9 PHE 34 HZ -0.12 -0.06 -0.08 -0.04 7.32 7.01 1sggA9 THR 35 H 0.09 0.27 -0.42 -0.55 8.28 7.68 1sggA9 THR 35 HA 0.11 0.12 0.68 -0.75 4.39 4.55 1sggA9 THR 35 HB 0.03 -0.01 0.00 -0.04 4.32 4.30 1sggA9 THR 35 HG23 0.03 0.00 -0.13 -0.04 1.22 1.09 1sggA9 THR 36 H 0.03 0.08 0.11 -0.55 8.28 7.94 1sggA9 THR 36 HA -0.09 0.14 0.54 -0.75 4.39 4.24 1sggA9 THR 36 HB 0.04 0.05 0.15 -0.04 4.32 4.51 1sggA9 THR 36 HG23 0.02 0.04 0.04 -0.04 1.22 1.27 1sggA9 PHE 37 H 0.12 0.22 0.05 -0.55 8.34 8.18 1sggA9 PHE 37 HA -0.06 0.15 0.51 -0.75 4.62 4.47 1sggA9 PHE 37 HB2 0.02 0.01 0.08 -0.04 3.15 3.23 1sggA9 PHE 37 HB3 -0.01 0.08 0.15 -0.04 3.06 3.24 1sggA9 PHE 37 HD2 -0.10 0.07 -0.14 -0.04 7.28 7.07 1sggA9 PHE 37 HE2 -0.01 -0.02 -0.55 -0.04 7.38 6.76 1sggA9 PHE 37 HZ 0.41 -0.07 -0.28 -0.04 7.32 7.34 1sggA9 ASP 38 H 0.07 0.09 -0.80 -0.55 8.40 7.20 1sggA9 ASP 38 HA 0.06 0.30 0.81 -0.75 4.63 5.05 1sggA9 ASP 38 HB2 0.06 -0.11 -0.06 -0.04 2.71 2.56 1sggA9 ASP 38 HB3 0.05 0.02 0.07 -0.04 2.70 2.80 1sggA9 ILE 39 H 0.06 0.11 0.08 -0.55 8.25 7.95 1sggA9 ILE 39 HA 0.08 0.10 0.27 -0.75 4.18 3.88 1sggA9 ILE 39 HB 0.11 -0.01 0.20 -0.04 1.89 2.14 1sggA9 ILE 39 HG12 0.02 0.07 0.09 -0.04 1.49 1.63 1sggA9 ILE 39 HG13 0.04 -0.07 0.11 -0.04 1.21 1.25 1sggA9 ILE 39 HG23 0.08 -0.02 -0.11 -0.04 0.93 0.83 1sggA9 ILE 39 HD13 0.02 -0.02 0.11 -0.04 0.88 0.95 1sggA9 VAL 40 H 0.13 -0.04 -0.72 -0.55 8.24 7.05 1sggA9 VAL 40 HA 0.05 0.03 0.31 -0.75 4.13 3.76 1sggA9 VAL 40 HB -0.11 0.03 -0.14 -0.04 2.12 1.86 1sggA9 VAL 40 HG13 0.05 -0.00 0.03 -0.04 0.97 1.01 1sggA9 VAL 40 HG23 0.25 0.05 -0.07 -0.04 0.95 1.14 1sggA9 SER 41 H 0.03 0.89 -0.42 -0.55 8.46 8.41 1sggA9 SER 41 HA -0.04 0.16 0.66 -0.75 4.49 4.52 1sggA9 SER 41 HB2 -0.01 -0.10 0.12 -0.04 3.95 3.91 1sggA9 SER 41 HB3 -0.02 -0.06 0.00 -0.04 3.93 3.81 1sggA9 GLN 42 H 0.01 0.24 -0.63 -0.55 8.47 7.54 1sggA9 GLN 42 HA 0.02 0.09 0.50 -0.75 4.36 4.22 1sggA9 GLN 42 HB2 0.07 0.02 -0.34 -0.04 2.15 1.85 1sggA9 GLN 42 HB3 0.08 -0.05 0.11 -0.04 2.02 2.12 1sggA9 GLN 42 HG2 0.03 0.10 0.19 -0.04 2.40 2.68 1sggA9 GLN 42 HG3 0.03 -0.03 -0.06 -0.04 2.39 2.29 1sggA9 GLN 42 HE21 0.02 0.03 0.03 -0.04 6.97 7.01 1sggA9 GLN 42 HE22 0.02 -0.04 0.02 -0.04 7.69 7.65 1sggA9 MET 43 H -0.04 0.23 0.09 -0.55 8.47 8.20 1sggA9 MET 43 HA 0.08 0.13 0.95 -0.75 4.52 4.91 1sggA9 MET 43 HB2 0.01 -0.09 0.04 -0.04 2.15 2.06 1sggA9 MET 43 HB3 0.16 0.08 -0.11 -0.04 2.03 2.12 1sggA9 MET 43 HG2 -0.90 0.05 0.09 -0.04 2.63 1.83 1sggA9 MET 43 HG3 -0.20 0.00 0.26 -0.04 2.56 2.57 1sggA9 MET 43 HE3 -1.56 -0.01 -0.05 -0.04 2.10 0.44 1sggA9 THR 44 H 0.03 0.04 0.12 -0.55 8.28 7.92 1sggA9 THR 44 HA 0.00 0.30 0.73 -0.75 4.39 4.67 1sggA9 THR 44 HB 0.01 -0.04 0.22 -0.04 4.32 4.47 1sggA9 THR 44 HG23 0.02 0.05 -0.09 -0.04 1.22 1.15 1sggA9 VAL 45 H 0.02 0.20 0.16 -0.55 8.24 8.07 1sggA9 VAL 45 HA 0.03 0.18 0.46 -0.75 4.13 4.04 1sggA9 VAL 45 HB 0.02 0.06 0.12 -0.04 2.12 2.28 1sggA9 VAL 45 HG13 0.02 -0.05 0.04 -0.04 0.97 0.94 1sggA9 VAL 45 HG23 0.03 0.01 -0.01 -0.04 0.95 0.94 1sggA9 GLU 46 H 0.03 0.05 -0.15 -0.55 8.60 7.98 1sggA9 GLU 46 HA 0.03 0.13 0.39 -0.75 4.29 4.09 1sggA9 GLU 46 HB2 0.03 -0.05 0.13 -0.04 2.09 2.15 1sggA9 GLU 46 HB3 0.03 0.07 -0.02 -0.04 1.99 2.02 1sggA9 GLU 46 HG2 0.02 0.06 -0.01 -0.04 2.34 2.36 1sggA9 GLU 46 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 1sggA9 ASP 47 H 0.05 0.04 -0.20 -0.55 8.40 7.74 1sggA9 ASP 47 HA 0.07 0.08 0.34 -0.75 4.63 4.37 1sggA9 ASP 47 HB2 0.08 0.04 0.07 -0.04 2.71 2.86 1sggA9 ASP 47 HB3 0.28 0.07 -0.05 -0.04 2.70 2.96 1sggA9 ILE 48 H 0.05 0.24 -0.49 -0.55 8.25 7.50 1sggA9 ILE 48 HA 0.13 -0.00 0.36 -0.75 4.18 3.92 1sggA9 ILE 48 HB 0.07 0.20 0.14 -0.04 1.89 2.26 1sggA9 ILE 48 HG12 0.12 -0.04 0.01 -0.04 1.49 1.54 1sggA9 ILE 48 HG13 0.00 -0.02 0.01 -0.04 1.21 1.17 1sggA9 ILE 48 HG23 0.15 0.02 0.02 -0.04 0.93 1.08 1sggA9 ILE 48 HD13 0.04 0.01 -0.02 -0.04 0.88 0.87 1sggA9 LEU 49 H 0.06 0.37 -0.23 -0.55 8.37 8.03 1sggA9 LEU 49 HA 0.07 0.08 0.26 -0.75 4.35 3.99 1sggA9 LEU 49 HB2 0.04 0.08 0.19 -0.04 1.64 1.91 1sggA9 LEU 49 HB3 0.04 -0.01 -0.05 -0.04 1.64 1.57 1sggA9 LEU 49 HG 0.03 -0.05 -0.00 -0.04 1.64 1.58 1sggA9 LEU 49 HD13 0.04 0.00 0.01 -0.04 0.93 0.94 1sggA9 LEU 49 HD23 0.05 0.02 -0.05 -0.04 0.89 0.86 1sggA9 ARG 50 H 0.06 0.34 -0.36 -0.55 8.46 7.94 1sggA9 ARG 50 HA 0.03 0.10 0.56 -0.75 4.34 4.27 1sggA9 ARG 50 HB2 0.04 0.03 0.15 -0.04 1.90 2.08 1sggA9 ARG 50 HB3 0.01 0.00 -0.04 -0.04 1.80 1.73 1sggA9 ARG 50 HG2 0.01 0.01 -0.02 -0.04 1.67 1.63 1sggA9 ARG 50 HG3 0.02 -0.00 -0.09 -0.04 1.67 1.56 1sggA9 ARG 50 HD2 0.02 -0.05 -0.08 -0.04 3.22 3.06 1sggA9 ARG 50 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.14 1sggA9 VAL 51 H 0.07 0.75 0.09 -0.55 8.24 8.60 1sggA9 VAL 51 HA 0.03 0.01 0.36 -0.75 4.13 3.78 1sggA9 VAL 51 HB 0.17 0.00 0.10 -0.04 2.12 2.35 1sggA9 VAL 51 HG13 0.26 -0.03 -0.21 -0.04 0.97 0.96 1sggA9 VAL 51 HG23 0.09 -0.06 -0.01 -0.04 0.95 0.93 1sggA9 GLY 52 H 0.08 0.18 -0.92 -0.55 8.43 7.22 1sggA9 GLY 52 HA2 0.03 0.06 0.22 -0.51 4.01 3.80 1sggA9 GLY 52 HA3 0.02 0.16 0.87 -0.51 4.01 4.56 1sggA9 VAL 53 H 0.15 0.23 -0.10 -0.55 8.24 7.97 1sggA9 VAL 53 HA 0.13 0.01 0.40 -0.75 4.13 3.91 1sggA9 VAL 53 HB 0.23 0.23 0.15 -0.04 2.12 2.69 1sggA9 VAL 53 HG13 0.30 -0.02 -0.07 -0.04 0.97 1.13 1sggA9 VAL 53 HG23 0.49 -0.00 -0.03 -0.04 0.95 1.37 1sggA9 THR 54 H 0.04 0.82 0.10 -0.55 8.28 8.69 1sggA9 THR 54 HA 0.05 0.07 0.36 -0.75 4.39 4.12 1sggA9 THR 54 HB 0.02 -0.04 0.02 -0.04 4.32 4.27 1sggA9 THR 54 HG23 0.02 -0.01 0.04 -0.04 1.22 1.23 1sggA9 LEU 55 H 0.08 0.04 -0.24 -0.55 8.37 7.70 1sggA9 LEU 55 HA 0.02 -0.01 0.39 -0.75 4.35 3.99 1sggA9 LEU 55 HB2 0.12 -0.00 0.11 -0.04 1.64 1.83 1sggA9 LEU 55 HB3 0.17 -0.05 0.02 -0.04 1.64 1.73 1sggA9 LEU 55 HG -0.02 -0.01 0.10 -0.04 1.64 1.67 1sggA9 LEU 55 HD13 0.04 0.00 0.03 -0.04 0.93 0.97 1sggA9 LEU 55 HD23 -0.25 0.06 0.01 -0.04 0.89 0.67 1sggA9 ALA 56 H 0.00 0.08 0.23 -0.55 8.40 8.17 1sggA9 ALA 56 HA 0.03 0.09 0.45 -0.75 4.34 4.16 1sggA9 ALA 56 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 1sggA9 GLY 57 H 0.02 0.17 0.14 -0.55 8.43 8.21 1sggA9 GLY 57 HA2 0.02 0.04 0.42 -0.51 4.01 3.98 1sggA9 GLY 57 HA3 0.00 0.18 0.49 -0.51 4.01 4.17 1sggA9 HIS 58 H 0.07 0.79 -0.18 -0.55 8.41 8.54 1sggA9 HIS 58 HA -0.09 0.06 0.38 -0.75 4.63 4.22 1sggA9 HIS 58 HB2 0.06 0.10 -0.01 -0.04 3.26 3.38 1sggA9 HIS 58 HB3 0.03 -0.01 -0.05 -0.04 3.20 3.13 1sggA9 HIS 58 HD2 -0.08 -0.08 -0.00 -0.04 6.97 6.76 1sggA9 HIS 58 HE1 0.04 -0.07 0.08 -0.04 7.75 7.76 1sggA9 GLN 59 H 0.12 0.26 -0.49 -0.55 8.47 7.82 1sggA9 GLN 59 HA 0.10 0.07 0.38 -0.75 4.36 4.15 1sggA9 GLN 59 HB2 0.07 -0.02 -0.01 -0.04 2.15 2.14 1sggA9 GLN 59 HB3 0.09 0.35 0.01 -0.04 2.02 2.44 1sggA9 GLN 59 HG2 0.06 -0.26 -0.05 -0.04 2.40 2.11 1sggA9 GLN 59 HG3 0.04 0.03 -0.12 -0.04 2.39 2.30 1sggA9 GLN 59 HE21 0.03 0.05 -0.00 -0.04 6.97 7.00 1sggA9 GLN 59 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 1sggA9 LYS 60 H 0.04 0.11 -0.26 -0.55 8.42 7.76 1sggA9 LYS 60 HA 0.02 0.07 0.56 -0.75 4.32 4.21 1sggA9 LYS 60 HB2 0.02 -0.07 0.10 -0.04 1.87 1.88 1sggA9 LYS 60 HB3 0.02 0.10 0.09 -0.04 1.79 1.95 1sggA9 LYS 60 HG2 0.01 0.02 0.02 -0.04 1.46 1.46 1sggA9 LYS 60 HG3 0.01 -0.02 0.08 -0.04 1.46 1.50 1sggA9 LYS 60 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 1sggA9 LYS 60 HD3 0.01 -0.04 0.03 -0.04 1.68 1.65 1sggA9 LYS 60 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1sggA9 LYS 60 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1sggA9 LYS 61 H 0.01 0.46 -0.22 -0.55 8.42 8.11 1sggA9 LYS 61 HA -0.02 0.03 0.42 -0.75 4.32 4.00 1sggA9 LYS 61 HB2 0.02 0.07 0.04 -0.04 1.87 1.96 1sggA9 LYS 61 HB3 -0.14 0.08 0.17 -0.04 1.79 1.86 1sggA9 LYS 61 HG2 -0.04 -0.04 0.03 -0.04 1.46 1.37 1sggA9 LYS 61 HG3 -0.07 0.05 -0.01 -0.04 1.46 1.39 1sggA9 LYS 61 HD2 -0.23 0.03 -0.29 -0.04 1.69 1.16 1sggA9 LYS 61 HD3 -0.10 -0.09 -0.09 -0.04 1.68 1.36 1sggA9 LYS 61 HE2 -0.19 0.14 -0.00 -0.04 2.99 2.90 1sggA9 LYS 61 HE3 -0.17 -0.05 -0.04 -0.04 2.99 2.69 1sggA9 ILE 62 H -0.09 0.53 -0.08 -0.55 8.25 8.06 1sggA9 ILE 62 HA -0.12 0.02 0.41 -0.75 4.18 3.73 1sggA9 ILE 62 HB 0.02 0.11 0.06 -0.04 1.89 2.04 1sggA9 ILE 62 HG12 -0.25 0.35 0.17 -0.04 1.49 1.72 1sggA9 ILE 62 HG13 -0.27 -0.04 0.04 -0.04 1.21 0.89 1sggA9 ILE 62 HG23 0.09 -0.04 0.03 -0.04 0.93 0.96 1sggA9 ILE 62 HD13 -0.59 -0.02 -0.02 -0.04 0.88 0.21 1sggA9 LEU 63 H 0.01 0.21 -0.67 -0.55 8.37 7.37 1sggA9 LEU 63 HA 0.03 0.01 0.29 -0.75 4.35 3.92 1sggA9 LEU 63 HB2 0.02 0.10 0.17 -0.04 1.64 1.88 1sggA9 LEU 63 HB3 0.01 0.03 0.01 -0.04 1.64 1.65 1sggA9 LEU 63 HG 0.02 -0.03 0.04 -0.04 1.64 1.63 1sggA9 LEU 63 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1sggA9 LEU 63 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 1sggA9 ASN 64 H 0.01 0.38 -0.30 -0.55 8.53 8.08 1sggA9 ASN 64 HA 0.02 0.07 0.51 -0.75 4.76 4.60 1sggA9 ASN 64 HB2 0.01 0.00 0.09 -0.04 2.88 2.94 1sggA9 ASN 64 HB3 0.01 0.09 0.03 -0.04 2.79 2.88 1sggA9 ASN 64 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 1sggA9 ASN 64 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 1sggA9 SER 65 H 0.05 0.25 -0.31 -0.55 8.46 7.90 1sggA9 SER 65 HA 0.17 0.06 0.50 -0.75 4.49 4.46 1sggA9 SER 65 HB2 0.21 0.02 0.18 -0.04 3.95 4.31 1sggA9 SER 65 HB3 0.26 -0.04 0.02 -0.04 3.93 4.12 1sggA9 ILE 66 H 0.21 0.80 0.07 -0.55 8.25 8.78 1sggA9 ILE 66 HA 0.14 -0.02 0.31 -0.75 4.18 3.86 1sggA9 ILE 66 HB 0.05 0.11 0.06 -0.04 1.89 2.07 1sggA9 ILE 66 HG12 0.06 -0.03 0.05 -0.04 1.49 1.54 1sggA9 ILE 66 HG13 0.33 -0.10 0.09 -0.04 1.21 1.49 1sggA9 ILE 66 HG23 -0.06 -0.02 0.18 -0.04 0.93 0.99 1sggA9 ILE 66 HD13 0.04 -0.02 -0.23 -0.04 0.88 0.63 1sggA9 GLN 67 H 0.04 0.21 -0.94 -0.55 8.47 7.24 1sggA9 GLN 67 HA -0.02 0.00 0.43 -0.75 4.36 4.02 1sggA9 GLN 67 HB2 0.01 0.19 0.04 -0.04 2.15 2.35 1sggA9 GLN 67 HB3 -0.01 -0.02 -0.05 -0.04 2.02 1.90 1sggA9 GLN 67 HG2 -0.00 -0.04 0.01 -0.04 2.40 2.33 1sggA9 GLN 67 HG3 0.00 -0.00 -0.02 -0.04 2.39 2.33 1sggA9 GLN 67 HE21 0.00 0.01 0.00 -0.04 6.97 6.95 1sggA9 GLN 67 HE22 0.00 -0.04 0.00 -0.04 7.69 7.62 1sggA9 VAL 68 H -0.06 0.77 -0.19 -0.55 8.24 8.21 1sggA9 VAL 68 HA -0.24 0.00 0.35 -0.75 4.13 3.49 1sggA9 VAL 68 HB -0.91 -0.08 0.09 -0.04 2.12 1.17 1sggA9 VAL 68 HG13 0.00 -0.03 0.16 -0.04 0.97 1.07 1sggA9 VAL 68 HG23 -0.46 -0.07 -0.10 -0.04 0.95 0.28 1sggA9 MET 69 H -0.18 0.29 -0.70 -0.55 8.47 7.33 1sggA9 MET 69 HA 0.06 0.11 0.62 -0.75 4.52 4.56 1sggA9 MET 69 HB2 -0.10 0.13 0.09 -0.04 2.15 2.22 1sggA9 MET 69 HB3 -0.02 0.04 -0.04 -0.04 2.03 1.97 1sggA9 MET 69 HG2 -0.08 -0.04 -0.17 -0.04 2.63 2.30 1sggA9 MET 69 HG3 -0.23 -0.02 -0.24 -0.04 2.56 2.03 1sggA9 MET 69 HE3 -2.26 -0.02 -0.15 -0.04 2.10 -0.37 1sggA9 ARG 70 H -0.04 0.25 0.09 -0.55 8.46 8.21 1sggA9 ARG 70 HA 0.00 0.03 0.39 -0.75 4.34 4.01 1sggA9 ARG 70 HB2 -0.01 0.03 0.16 -0.04 1.90 2.05 1sggA9 ARG 70 HB3 -0.01 0.03 0.06 -0.04 1.80 1.83 1sggA9 ARG 70 HG2 0.00 -0.01 0.09 -0.04 1.67 1.71 1sggA9 ARG 70 HG3 0.00 0.06 0.07 -0.04 1.67 1.77 1sggA9 ARG 70 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1sggA9 ARG 70 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1sggA9 ALA 71 H -0.02 0.43 -0.57 -0.55 8.40 7.69 1sggA9 ALA 71 HA 0.00 0.00 0.34 -0.75 4.34 3.93 1sggA9 ALA 71 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1sggA9 GLN 72 H 0.07 0.26 -0.16 -0.55 8.47 8.09 1sggA9 GLN 72 HA 0.02 0.08 0.57 -0.75 4.36 4.28 1sggA9 GLN 72 HB2 -0.01 -0.04 0.07 -0.04 2.15 2.13 1sggA9 GLN 72 HB3 0.08 -0.05 0.07 -0.04 2.02 2.08 1sggA9 GLN 72 HG2 0.25 0.09 0.15 -0.04 2.40 2.85 1sggA9 GLN 72 HG3 0.07 0.18 0.11 -0.04 2.39 2.70 1sggA9 GLN 72 HE21 -0.35 -0.03 -0.01 -0.04 6.97 6.54 1sggA9 GLN 72 HE22 -0.21 -0.04 -0.02 -0.04 7.69 7.37 1sggA9 MET 73 H 0.02 0.38 -0.30 -0.55 8.47 8.03 1sggA9 MET 73 HA 0.00 0.04 0.31 -0.75 4.52 4.13 1sggA9 MET 73 HB2 0.01 0.14 0.04 -0.04 2.15 2.30 1sggA9 MET 73 HB3 0.01 -0.05 0.04 -0.04 2.03 1.99 1sggA9 MET 73 HG2 0.02 -0.07 -0.01 -0.04 2.63 2.53 1sggA9 MET 73 HG3 0.01 -0.03 -0.07 -0.04 2.56 2.44 1sggA9 MET 73 HE3 0.06 0.02 0.07 -0.04 2.10 2.20