============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 16 0.840 1.845 16.036 -0.857 -99.200 -91.000 PHE 21 1.000 3.730 1.529 -2.583 -99.200 -91.000 TRP 22 1.040 1.916 8.339 0.005 -99.200 -91.000 TRP6 22 1.020 0.585 9.466 1.593 -99.200 -91.000 TRP 31 1.040 -4.880 9.666 -1.289 -99.200 -91.000 TRP6 31 1.020 -3.466 8.828 -2.982 -99.200 -91.000 PHE 32 1.000 -5.295 3.591 4.566 -99.200 -91.000 HIS 33 0.900 2.119 7.210 4.517 -99.200 -91.000 HIS 46 0.900 4.830 -8.252 -9.661 -99.200 -91.000 TYR 50 0.840 -3.193 -4.869 1.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1we9A6 GLY 1 HA2 -0.02 -0.00 0.14 -0.51 4.01 3.61 1we9A6 GLY 1 HA3 -0.01 -0.02 0.19 -0.51 4.01 3.66 1we9A6 SER 2 H -0.02 0.14 0.10 -0.55 8.46 8.13 1we9A6 SER 2 HA -0.02 0.08 0.54 -0.75 4.49 4.34 1we9A6 SER 2 HB2 -0.02 0.02 0.15 -0.04 3.95 4.05 1we9A6 SER 2 HB3 -0.02 -0.12 0.04 -0.04 3.93 3.78 1we9A6 SER 3 H -0.04 0.16 0.09 -0.55 8.46 8.12 1we9A6 SER 3 HA -0.15 0.21 0.69 -0.75 4.49 4.49 1we9A6 SER 3 HB2 -0.08 -0.05 0.15 -0.04 3.95 3.93 1we9A6 SER 3 HB3 -0.35 0.02 0.20 -0.04 3.93 3.77 1we9A6 GLY 4 H -0.06 0.16 -0.65 -0.55 8.43 7.33 1we9A6 GLY 4 HA2 -0.04 -0.00 0.30 -0.51 4.01 3.75 1we9A6 GLY 4 HA3 -0.08 0.13 0.40 -0.51 4.01 3.95 1we9A6 SER 5 H -0.02 0.11 -0.02 -0.55 8.46 7.99 1we9A6 SER 5 HA 0.01 0.18 0.48 -0.75 4.49 4.41 1we9A6 SER 5 HB2 0.02 0.04 0.16 -0.04 3.95 4.13 1we9A6 SER 5 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 1we9A6 SER 6 H -0.00 0.59 -0.67 -0.55 8.46 7.84 1we9A6 SER 6 HA 0.02 0.19 0.82 -0.75 4.49 4.76 1we9A6 SER 6 HB2 -0.00 -0.03 -0.06 -0.04 3.95 3.82 1we9A6 SER 6 HB3 0.01 0.02 0.19 -0.04 3.93 4.11 1we9A6 GLY 7 H 0.04 0.12 -0.22 -0.55 8.43 7.83 1we9A6 GLY 7 HA2 0.07 -0.02 0.37 -0.51 4.01 3.92 1we9A6 GLY 7 HA3 0.08 0.13 0.52 -0.51 4.01 4.23 1we9A6 GLN 8 H 0.10 0.22 0.15 -0.55 8.47 8.39 1we9A6 GLN 8 HA 0.22 0.19 0.73 -0.75 4.36 4.74 1we9A6 GLN 8 HB2 0.16 0.05 0.07 -0.04 2.15 2.39 1we9A6 GLN 8 HB3 0.11 0.01 -0.22 -0.04 2.02 1.89 1we9A6 GLN 8 HG2 0.12 0.17 -0.29 -0.04 2.40 2.36 1we9A6 GLN 8 HG3 0.09 0.06 -0.07 -0.04 2.39 2.42 1we9A6 GLN 8 HE21 0.11 0.05 -0.31 -0.04 6.97 6.78 1we9A6 GLN 8 HE22 0.08 -0.01 -0.05 -0.04 7.69 7.67 1we9A6 CYS 9 H 0.24 0.19 0.15 -0.55 8.50 8.53 1we9A6 CYS 9 HA 0.18 0.19 0.53 -0.75 4.58 4.73 1we9A6 CYS 9 HB2 -0.06 0.20 0.20 -0.04 2.97 3.27 1we9A6 CYS 9 HB3 0.21 -0.24 0.29 -0.04 2.97 3.18 1we9A6 GLY 10 H 0.67 0.05 0.18 -0.55 8.43 8.79 1we9A6 GLY 10 HA2 0.18 0.24 0.47 -0.51 4.01 4.40 1we9A6 GLY 10 HA3 0.34 0.02 0.28 -0.51 4.01 4.14 1we9A6 ALA 11 H 0.18 -0.13 -0.04 -0.55 8.40 7.87 1we9A6 ALA 11 HA -0.02 0.19 0.39 -0.75 4.34 4.14 1we9A6 ALA 11 HB3 -0.04 -0.03 0.09 -0.04 1.41 1.39 1we9A6 CYS 12 H 0.08 -0.23 -0.11 -0.55 8.50 7.69 1we9A6 CYS 12 HA 0.01 0.33 0.88 -0.75 4.58 5.04 1we9A6 CYS 12 HB2 -0.04 0.09 -0.03 -0.04 2.97 2.95 1we9A6 CYS 12 HB3 -0.05 0.02 -0.06 -0.04 2.97 2.84 1we9A6 GLY 13 H 0.11 -0.28 0.05 -0.55 8.43 7.76 1we9A6 GLY 13 HA2 0.14 0.02 0.38 -0.51 4.01 4.04 1we9A6 GLY 13 HA3 0.08 0.23 0.68 -0.51 4.01 4.50 1we9A6 GLU 14 H 0.09 -0.18 0.08 -0.55 8.60 8.04 1we9A6 GLU 14 HA 0.04 0.13 0.38 -0.75 4.29 4.08 1we9A6 GLU 14 HB2 -0.19 -0.13 0.08 -0.04 2.09 1.81 1we9A6 GLU 14 HB3 -0.00 0.15 0.03 -0.04 1.99 2.13 1we9A6 GLU 14 HG2 -0.06 0.07 0.02 -0.04 2.34 2.32 1we9A6 GLU 14 HG3 -0.15 -0.07 -0.03 -0.04 2.34 2.06 1we9A6 SER 15 H 0.08 0.07 0.12 -0.55 8.46 8.19 1we9A6 SER 15 HA 0.16 0.15 0.56 -0.75 4.49 4.61 1we9A6 SER 15 HB2 0.08 0.03 0.08 -0.04 3.95 4.10 1we9A6 SER 15 HB3 0.08 -0.02 0.04 -0.04 3.93 3.99 1we9A6 TYR 16 H 0.23 0.13 0.14 -0.55 8.29 8.24 1we9A6 TYR 16 HA 0.09 -0.02 0.36 -0.75 4.56 4.23 1we9A6 TYR 16 HB2 -0.09 0.08 0.18 -0.04 3.06 3.19 1we9A6 TYR 16 HB3 -0.03 -0.05 0.18 -0.04 2.98 3.04 1we9A6 TYR 16 HD2 -0.28 -0.05 -0.00 -0.04 7.15 6.77 1we9A6 TYR 16 HE2 -0.31 -0.05 -0.03 -0.04 6.85 6.42 1we9A6 ALA 17 H 0.19 0.03 0.18 -0.55 8.40 8.25 1we9A6 ALA 17 HA -0.08 0.17 0.74 -0.75 4.34 4.41 1we9A6 ALA 17 HB3 0.22 -0.03 -0.03 -0.04 1.41 1.53 1we9A6 ALA 18 H -0.07 0.04 0.09 -0.55 8.40 7.92 1we9A6 ALA 18 HA -0.24 0.27 0.94 -0.75 4.34 4.55 1we9A6 ALA 18 HB3 -0.07 0.01 0.05 -0.04 1.41 1.35 1we9A6 ASP 19 H 0.00 0.05 0.11 -0.55 8.40 8.02 1we9A6 ASP 19 HA 0.05 0.20 0.75 -0.75 4.63 4.88 1we9A6 ASP 19 HB2 0.04 0.03 0.12 -0.04 2.71 2.86 1we9A6 ASP 19 HB3 0.02 0.02 0.11 -0.04 2.70 2.81 1we9A6 GLU 20 H 0.15 0.54 0.07 -0.55 8.60 8.81 1we9A6 GLU 20 HA 0.16 0.09 0.49 -0.75 4.29 4.28 1we9A6 GLU 20 HB2 0.43 0.00 -0.33 -0.04 2.09 2.16 1we9A6 GLU 20 HB3 0.21 -0.10 -0.01 -0.04 1.99 2.05 1we9A6 GLU 20 HG2 0.07 0.07 0.20 -0.04 2.34 2.63 1we9A6 GLU 20 HG3 0.10 -0.03 -0.41 -0.04 2.34 1.97 1we9A6 PHE 21 H 0.24 0.11 0.13 -0.55 8.34 8.27 1we9A6 PHE 21 HA 0.28 0.28 1.03 -0.75 4.62 5.45 1we9A6 PHE 21 HB2 0.11 0.11 0.04 -0.04 3.15 3.38 1we9A6 PHE 21 HB3 0.09 -0.08 0.15 -0.04 3.06 3.18 1we9A6 PHE 21 HD2 0.12 0.03 -0.03 -0.04 7.28 7.35 1we9A6 PHE 21 HE2 0.07 0.10 -0.40 -0.04 7.38 7.11 1we9A6 PHE 21 HZ 0.04 0.00 -0.20 -0.04 7.32 7.12 1we9A6 TRP 22 H 0.68 0.27 0.14 -0.55 7.97 8.52 1we9A6 TRP 22 HA -0.21 -0.04 1.03 -0.75 4.62 4.65 1we9A6 TRP 22 HB2 0.36 0.03 0.04 -0.04 3.23 3.61 1we9A6 TRP 22 HB3 0.30 0.15 0.12 -0.04 3.23 3.77 1we9A6 TRP 22 HD1 0.07 -0.10 -0.44 -0.04 7.22 6.71 1we9A6 TRP 22 HE1 0.02 -0.03 -0.24 -0.04 10.20 9.91 1we9A6 TRP 22 HE3 0.19 -0.05 -0.27 -0.04 7.59 7.42 1we9A6 TRP 22 HZ2 0.10 -0.10 -0.07 -0.04 7.44 7.32 1we9A6 TRP 22 HZ3 -0.06 0.09 -0.10 -0.04 7.13 7.02 1we9A6 TRP 22 HH2 0.04 0.08 -0.15 -0.04 7.19 7.12 1we9A6 ILE 23 H 0.10 0.28 0.02 -0.55 8.25 8.09 1we9A6 ILE 23 HA 0.20 0.26 0.84 -0.75 4.18 4.72 1we9A6 ILE 23 HB 0.13 0.07 -0.07 -0.04 1.89 1.98 1we9A6 ILE 23 HG12 0.20 -0.00 -0.20 -0.04 1.49 1.44 1we9A6 ILE 23 HG13 0.23 -0.15 -0.14 -0.04 1.21 1.11 1we9A6 ILE 23 HG23 -0.25 -0.02 -0.39 -0.04 0.93 0.22 1we9A6 ILE 23 HD13 0.22 -0.00 -0.50 -0.04 0.88 0.55 1we9A6 CYS 24 H 0.09 0.22 0.07 -0.55 8.50 8.33 1we9A6 CYS 24 HA -0.29 0.26 0.99 -0.75 4.58 4.79 1we9A6 CYS 24 HB2 -0.05 0.01 0.15 -0.04 2.97 3.03 1we9A6 CYS 24 HB3 -0.21 0.11 0.02 -0.04 2.97 2.85 1we9A6 CYS 25 H -0.09 0.20 0.10 -0.55 8.50 8.17 1we9A6 CYS 25 HA 0.05 0.26 0.59 -0.75 4.58 4.72 1we9A6 CYS 25 HB2 0.19 0.03 0.13 -0.04 2.97 3.27 1we9A6 CYS 25 HB3 0.04 -0.18 0.16 -0.04 2.97 2.95 1we9A6 ASP 26 H -0.01 0.08 0.22 -0.55 8.40 8.15 1we9A6 ASP 26 HA -0.03 0.30 0.80 -0.75 4.63 4.94 1we9A6 ASP 26 HB2 -0.01 0.07 0.03 -0.04 2.71 2.77 1we9A6 ASP 26 HB3 -0.02 -0.05 0.08 -0.04 2.70 2.68 1we9A6 LEU 27 H -0.02 -0.11 0.13 -0.55 8.37 7.82 1we9A6 LEU 27 HA -0.01 0.23 0.53 -0.75 4.35 4.34 1we9A6 LEU 27 HB2 -0.02 -0.20 0.20 -0.04 1.64 1.59 1we9A6 LEU 27 HB3 -0.01 0.10 -0.01 -0.04 1.64 1.68 1we9A6 LEU 27 HG -0.02 0.01 -0.01 -0.04 1.64 1.58 1we9A6 LEU 27 HD13 -0.04 -0.00 0.00 -0.04 0.93 0.85 1we9A6 LEU 27 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.86 1we9A6 CYS 28 H 0.02 -0.11 0.04 -0.55 8.50 7.90 1we9A6 CYS 28 HA 0.01 0.26 0.54 -0.75 4.58 4.63 1we9A6 CYS 28 HB2 0.09 -0.17 -0.03 -0.04 2.97 2.82 1we9A6 CYS 28 HB3 0.06 0.13 0.01 -0.04 2.97 3.13 1we9A6 GLU 29 H -0.02 -0.23 -0.32 -0.55 8.60 7.48 1we9A6 GLU 29 HA -0.15 0.24 0.23 -0.75 4.29 3.85 1we9A6 GLU 29 HB2 -0.08 0.25 -0.19 -0.04 2.09 2.03 1we9A6 GLU 29 HB3 -0.15 -0.03 0.17 -0.04 1.99 1.95 1we9A6 GLU 29 HG2 -0.08 0.26 -0.02 -0.04 2.34 2.46 1we9A6 GLU 29 HG3 -0.05 0.09 -0.57 -0.04 2.34 1.77 1we9A6 MET 30 H -0.16 -0.21 -0.18 -0.55 8.47 7.38 1we9A6 MET 30 HA -0.26 0.30 0.59 -0.75 4.52 4.40 1we9A6 MET 30 HB2 -0.55 -0.16 -0.03 -0.04 2.15 1.37 1we9A6 MET 30 HB3 -0.79 -0.06 0.02 -0.04 2.03 1.15 1we9A6 MET 30 HG2 -0.09 0.09 -0.02 -0.04 2.63 2.57 1we9A6 MET 30 HG3 -0.07 0.10 -0.21 -0.04 2.56 2.34 1we9A6 MET 30 HE3 0.08 -0.02 0.01 -0.04 2.10 2.13 1we9A6 TRP 31 H -0.20 0.19 0.00 -0.55 7.97 7.42 1we9A6 TRP 31 HA -0.02 0.31 0.97 -0.75 4.62 5.14 1we9A6 TRP 31 HB2 0.02 -0.01 0.05 -0.04 3.23 3.25 1we9A6 TRP 31 HB3 0.36 -0.01 0.01 -0.04 3.23 3.54 1we9A6 TRP 31 HD1 -0.07 0.00 -0.07 -0.04 7.22 7.05 1we9A6 TRP 31 HE1 -0.08 0.02 -0.04 -0.04 10.20 10.06 1we9A6 TRP 31 HE3 0.25 -0.04 -0.02 -0.04 7.59 7.73 1we9A6 TRP 31 HZ2 -0.06 0.01 -0.04 -0.04 7.44 7.31 1we9A6 TRP 31 HZ3 0.05 -0.05 -0.12 -0.04 7.13 6.97 1we9A6 TRP 31 HH2 -0.03 -0.00 -0.05 -0.04 7.19 7.06 1we9A6 PHE 32 H 0.06 0.42 0.09 -0.55 8.34 8.36 1we9A6 PHE 32 HA -0.12 0.10 0.91 -0.75 4.62 4.75 1we9A6 PHE 32 HB2 -0.02 0.06 -0.03 -0.04 3.15 3.13 1we9A6 PHE 32 HB3 -0.05 -0.09 0.14 -0.04 3.06 3.02 1we9A6 PHE 32 HD2 0.02 -0.07 0.01 -0.04 7.28 7.20 1we9A6 PHE 32 HE2 0.02 -0.01 0.02 -0.04 7.38 7.37 1we9A6 PHE 32 HZ 0.02 0.11 -0.04 -0.04 7.32 7.36 1we9A6 HIS 33 H -0.00 0.10 0.19 -0.55 8.41 8.15 1we9A6 HIS 33 HA -0.64 0.30 1.05 -0.75 4.63 4.59 1we9A6 HIS 33 HB2 -0.30 -0.08 0.19 -0.04 3.26 3.03 1we9A6 HIS 33 HB3 -0.42 0.05 0.08 -0.04 3.20 2.86 1we9A6 HIS 33 HD2 -1.17 0.02 -0.10 -0.04 6.97 5.68 1we9A6 HIS 33 HE1 -0.34 -0.02 0.02 -0.04 7.75 7.37 1we9A6 GLY 34 H -0.64 0.85 0.39 -0.55 8.43 8.49 1we9A6 GLY 34 HA2 -0.48 0.01 0.21 -0.51 4.01 3.24 1we9A6 GLY 34 HA3 -0.79 0.14 0.26 -0.51 4.01 3.11 1we9A6 LYS 35 H -0.11 0.09 -0.09 -0.55 8.42 7.75 1we9A6 LYS 35 HA -0.02 0.14 0.42 -0.75 4.32 4.10 1we9A6 LYS 35 HB2 -0.04 0.07 0.06 -0.04 1.87 1.92 1we9A6 LYS 35 HB3 -0.02 0.01 0.12 -0.04 1.79 1.86 1we9A6 LYS 35 HG2 -0.12 -0.10 0.03 -0.04 1.46 1.23 1we9A6 LYS 35 HG3 -0.10 0.06 -0.15 -0.04 1.46 1.22 1we9A6 LYS 35 HD2 -0.14 0.00 -0.03 -0.04 1.69 1.49 1we9A6 LYS 35 HD3 -0.07 0.06 -0.02 -0.04 1.68 1.61 1we9A6 LYS 35 HE2 -0.05 -0.01 0.04 -0.04 2.99 2.94 1we9A6 LYS 35 HE3 -0.14 -0.04 0.03 -0.04 2.99 2.80 1we9A6 CYS 36 H -0.09 0.02 -0.33 -0.55 8.50 7.56 1we9A6 CYS 36 HA -0.06 0.13 0.46 -0.75 4.58 4.36 1we9A6 CYS 36 HB2 -0.01 -0.03 0.30 -0.04 2.97 3.19 1we9A6 CYS 36 HB3 -0.04 -0.03 0.07 -0.04 2.97 2.93 1we9A6 VAL 37 H -0.08 0.61 -0.07 -0.55 8.24 8.14 1we9A6 VAL 37 HA -0.04 0.06 0.50 -0.75 4.13 3.89 1we9A6 VAL 37 HB 0.10 -0.01 0.04 -0.04 2.12 2.21 1we9A6 VAL 37 HG13 0.02 -0.07 -0.11 -0.04 0.97 0.76 1we9A6 VAL 37 HG23 -0.14 0.00 -0.20 -0.04 0.95 0.57 1we9A6 LYS 38 H -0.06 0.19 -1.04 -0.55 8.42 6.94 1we9A6 LYS 38 HA -0.04 0.06 0.28 -0.75 4.32 3.87 1we9A6 LYS 38 HB2 -0.03 0.21 -0.03 -0.04 1.87 1.98 1we9A6 LYS 38 HB3 -0.03 -0.07 0.21 -0.04 1.79 1.86 1we9A6 LYS 38 HG2 -0.02 -0.00 0.03 -0.04 1.46 1.42 1we9A6 LYS 38 HG3 -0.02 0.06 -0.17 -0.04 1.46 1.30 1we9A6 LYS 38 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.64 1we9A6 LYS 38 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1we9A6 LYS 38 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1we9A6 LYS 38 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1we9A6 ILE 39 H -0.06 0.58 -0.02 -0.55 8.25 8.20 1we9A6 ILE 39 HA -0.05 0.14 0.76 -0.75 4.18 4.28 1we9A6 ILE 39 HB -0.07 -0.04 -0.14 -0.04 1.89 1.59 1we9A6 ILE 39 HG12 -0.27 -0.01 -0.04 -0.04 1.49 1.12 1we9A6 ILE 39 HG13 -0.47 0.27 -0.65 -0.04 1.21 0.32 1we9A6 ILE 39 HG23 0.18 -0.06 -0.17 -0.04 0.93 0.83 1we9A6 ILE 39 HD13 -0.84 -0.04 -0.15 -0.04 0.88 -0.19 1we9A6 THR 40 H 0.05 0.15 0.11 -0.55 8.28 8.04 1we9A6 THR 40 HA 0.14 0.25 0.76 -0.75 4.39 4.79 1we9A6 THR 40 HB 0.03 -0.03 0.11 -0.04 4.32 4.39 1we9A6 THR 40 HG23 0.02 0.06 -0.07 -0.04 1.22 1.20 1we9A6 PRO 41 HA -1.16 0.13 0.41 -0.51 4.44 3.31 1we9A6 PRO 41 HB2 -0.15 0.10 0.01 -0.04 2.28 2.21 1we9A6 PRO 41 HB3 -0.07 0.02 0.11 -0.04 2.02 2.03 1we9A6 PRO 41 HG2 -0.01 0.07 0.04 -0.04 2.03 2.09 1we9A6 PRO 41 HG3 0.08 0.08 0.08 -0.04 2.03 2.22 1we9A6 PRO 41 HD2 0.06 0.11 0.24 -0.04 3.68 4.04 1we9A6 PRO 41 HD3 0.21 0.18 0.22 -0.04 3.65 4.22 1we9A6 ALA 42 H -0.05 0.03 -0.33 -0.55 8.40 7.50 1we9A6 ALA 42 HA -0.05 0.24 0.70 -0.75 4.34 4.47 1we9A6 ALA 42 HB3 0.00 0.03 0.02 -0.04 1.41 1.41 1we9A6 ARG 43 H -0.01 0.00 -0.22 -0.55 8.46 7.69 1we9A6 ARG 43 HA 0.18 0.21 0.62 -0.75 4.34 4.60 1we9A6 ARG 43 HB2 0.01 0.02 0.06 -0.04 1.90 1.94 1we9A6 ARG 43 HB3 0.02 -0.05 0.13 -0.04 1.80 1.86 1we9A6 ARG 43 HG2 0.05 -0.02 -0.18 -0.04 1.67 1.47 1we9A6 ARG 43 HG3 -0.02 0.05 0.03 -0.04 1.67 1.68 1we9A6 ARG 43 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 1we9A6 ARG 43 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.14 1we9A6 ALA 44 H -0.05 0.34 -0.08 -0.55 8.40 8.06 1we9A6 ALA 44 HA 0.07 0.00 0.33 -0.75 4.34 3.98 1we9A6 ALA 44 HB3 -0.12 0.02 -0.01 -0.04 1.41 1.27 1we9A6 GLU 45 H -0.08 0.11 -0.49 -0.55 8.60 7.59 1we9A6 GLU 45 HA -0.08 0.05 0.27 -0.75 4.29 3.78 1we9A6 GLU 45 HB2 -0.26 0.01 -0.04 -0.04 2.09 1.75 1we9A6 GLU 45 HB3 -0.13 -0.02 0.06 -0.04 1.99 1.87 1we9A6 GLU 45 HG2 -0.07 -0.09 -0.14 -0.04 2.34 2.00 1we9A6 GLU 45 HG3 -0.08 -0.06 -0.14 -0.04 2.34 2.02 1we9A6 HIS 46 H 0.08 0.36 -0.66 -0.55 8.41 7.65 1we9A6 HIS 46 HA 0.00 0.08 0.64 -0.75 4.63 4.61 1we9A6 HIS 46 HB2 0.00 0.08 0.10 -0.04 3.26 3.41 1we9A6 HIS 46 HB3 0.01 -0.07 0.04 -0.04 3.20 3.13 1we9A6 HIS 46 HD2 -0.02 0.03 0.16 -0.04 6.97 7.10 1we9A6 HIS 46 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.66 1we9A6 ILE 47 H 0.10 0.21 0.04 -0.55 8.25 8.06 1we9A6 ILE 47 HA 0.09 -0.05 0.46 -0.75 4.18 3.92 1we9A6 ILE 47 HB 0.09 0.04 0.10 -0.04 1.89 2.09 1we9A6 ILE 47 HG12 0.08 -0.00 -0.05 -0.04 1.49 1.48 1we9A6 ILE 47 HG13 0.08 0.10 -0.09 -0.04 1.21 1.25 1we9A6 ILE 47 HG23 0.15 -0.02 -0.25 -0.04 0.93 0.76 1we9A6 ILE 47 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.70 1we9A6 LYS 48 H 0.08 0.01 0.13 -0.55 8.42 8.07 1we9A6 LYS 48 HA 0.05 0.27 0.80 -0.75 4.32 4.68 1we9A6 LYS 48 HB2 0.04 -0.08 0.18 -0.04 1.87 1.98 1we9A6 LYS 48 HB3 0.03 0.01 0.01 -0.04 1.79 1.80 1we9A6 LYS 48 HG2 0.04 0.15 -0.09 -0.04 1.46 1.51 1we9A6 LYS 48 HG3 0.03 -0.04 0.02 -0.04 1.46 1.43 1we9A6 LYS 48 HD2 0.03 0.02 0.06 -0.04 1.69 1.75 1we9A6 LYS 48 HD3 0.02 0.04 -0.02 -0.04 1.68 1.68 1we9A6 LYS 48 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1we9A6 LYS 48 HE3 0.02 -0.02 0.00 -0.04 2.99 2.94 1we9A6 GLN 49 H 0.06 0.09 0.04 -0.55 8.47 8.11 1we9A6 GLN 49 HA 0.06 0.27 0.88 -0.75 4.36 4.82 1we9A6 GLN 49 HB2 0.03 -0.03 0.11 -0.04 2.15 2.22 1we9A6 GLN 49 HB3 0.02 -0.05 0.10 -0.04 2.02 2.04 1we9A6 GLN 49 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.32 1we9A6 GLN 49 HG3 0.02 0.14 0.03 -0.04 2.39 2.53 1we9A6 GLN 49 HE21 0.01 0.05 -0.05 -0.04 6.97 6.94 1we9A6 GLN 49 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.57 1we9A6 TYR 50 H 0.19 0.22 -0.07 -0.55 8.29 8.08 1we9A6 TYR 50 HA 0.02 0.12 0.52 -0.75 4.56 4.48 1we9A6 TYR 50 HB2 0.05 0.03 -0.02 -0.04 3.06 3.08 1we9A6 TYR 50 HB3 0.06 -0.02 -0.04 -0.04 2.98 2.93 1we9A6 TYR 50 HD2 0.03 -0.08 -0.17 -0.04 7.15 6.89 1we9A6 TYR 50 HE2 -0.02 -0.07 -0.08 -0.04 6.85 6.64 1we9A6 LYS 51 H -0.79 0.23 0.12 -0.55 8.42 7.42 1we9A6 LYS 51 HA -0.25 -0.02 0.85 -0.75 4.32 4.14 1we9A6 LYS 51 HB2 -0.21 0.06 0.11 -0.04 1.87 1.80 1we9A6 LYS 51 HB3 -0.36 0.07 0.23 -0.04 1.79 1.68 1we9A6 LYS 51 HG2 -0.18 -0.02 -0.03 -0.04 1.46 1.19 1we9A6 LYS 51 HG3 -0.13 -0.08 0.06 -0.04 1.46 1.27 1we9A6 LYS 51 HD2 -0.10 0.04 0.03 -0.04 1.69 1.62 1we9A6 LYS 51 HD3 -0.11 0.04 0.05 -0.04 1.68 1.62 1we9A6 LYS 51 HE2 -0.06 -0.03 -0.27 -0.04 2.99 2.59 1we9A6 LYS 51 HE3 -0.06 -0.04 -0.04 -0.04 2.99 2.81 1we9A6 CYS 52 H -0.14 0.09 0.14 -0.55 8.50 8.04 1we9A6 CYS 52 HA 0.07 0.19 0.30 -0.75 4.58 4.39 1we9A6 CYS 52 HB2 -0.38 0.07 0.10 -0.04 2.97 2.73 1we9A6 CYS 52 HB3 0.15 0.01 0.13 -0.04 2.97 3.22 1we9A6 PRO 53 HA -0.07 0.17 0.41 -0.51 4.44 4.43 1we9A6 PRO 53 HB2 -0.09 0.09 0.06 -0.04 2.28 2.30 1we9A6 PRO 53 HB3 -0.03 0.12 0.12 -0.04 2.02 2.19 1we9A6 PRO 53 HG2 -0.27 -0.03 -0.04 -0.04 2.03 1.66 1we9A6 PRO 53 HG3 -0.10 0.19 0.06 -0.04 2.03 2.13 1we9A6 PRO 53 HD2 -0.33 -0.06 0.18 -0.04 3.68 3.43 1we9A6 PRO 53 HD3 0.09 0.27 0.19 -0.04 3.65 4.16 1we9A6 SER 54 H -0.21 -0.12 -0.72 -0.55 8.46 6.87 1we9A6 SER 54 HA -0.07 0.28 0.55 -0.75 4.49 4.49 1we9A6 SER 54 HB2 0.03 -0.08 -0.05 -0.04 3.95 3.81 1we9A6 SER 54 HB3 0.02 0.12 -0.01 -0.04 3.93 4.02 1we9A6 CYS 55 H -0.06 0.01 -0.13 -0.55 8.50 7.78 1we9A6 CYS 55 HA -0.02 0.25 0.63 -0.75 4.58 4.69 1we9A6 CYS 55 HB2 -0.03 0.08 -0.03 -0.04 2.97 2.95 1we9A6 CYS 55 HB3 -0.00 -0.03 0.02 -0.04 2.97 2.92 1we9A6 SER 56 H -0.09 0.36 0.01 -0.55 8.46 8.20 1we9A6 SER 56 HA -0.06 0.03 0.37 -0.75 4.49 4.07 1we9A6 SER 56 HB2 -0.15 0.12 0.06 -0.04 3.95 3.94 1we9A6 SER 56 HB3 -0.08 0.03 -0.04 -0.04 3.93 3.80 1we9A6 ASN 57 H -0.05 0.03 -0.77 -0.55 8.53 7.18 1we9A6 ASN 57 HA -0.03 0.17 0.55 -0.75 4.76 4.70 1we9A6 ASN 57 HB2 -0.04 -0.06 0.07 -0.04 2.88 2.82 1we9A6 ASN 57 HB3 -0.03 0.08 0.09 -0.04 2.79 2.88 1we9A6 ASN 57 HD21 -0.02 0.00 0.09 -0.04 7.03 7.06 1we9A6 ASN 57 HD22 -0.02 -0.05 0.04 -0.04 7.74 7.67 1we9A6 LYS 58 H -0.03 0.22 -0.82 -0.55 8.42 7.24 1we9A6 LYS 58 HA -0.01 0.12 0.71 -0.75 4.32 4.39 1we9A6 LYS 58 HB2 -0.02 0.13 0.15 -0.04 1.87 2.09 1we9A6 LYS 58 HB3 -0.01 -0.10 -0.03 -0.04 1.79 1.60 1we9A6 LYS 58 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 1we9A6 LYS 58 HG3 -0.01 0.04 0.12 -0.04 1.46 1.56 1we9A6 LYS 58 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 1we9A6 LYS 58 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1we9A6 LYS 58 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 1we9A6 LYS 58 HE3 0.00 -0.12 -0.01 -0.04 2.99 2.82 1we9A6 SER 59 H -0.02 0.09 0.06 -0.55 8.46 8.05 1we9A6 SER 59 HA -0.01 0.03 0.49 -0.75 4.49 4.25 1we9A6 SER 59 HB2 -0.01 0.12 0.10 -0.04 3.95 4.11 1we9A6 SER 59 HB3 -0.01 -0.13 0.07 -0.04 3.93 3.82 1we9A6 GLY 60 H -0.01 0.00 0.12 -0.55 8.43 8.00 1we9A6 GLY 60 HA2 -0.01 0.17 0.38 -0.51 4.01 4.04 1we9A6 GLY 60 HA3 -0.01 -0.02 0.43 -0.51 4.01 3.91 1we9A6 PRO 61 HA -0.01 0.14 0.36 -0.51 4.44 4.42 1we9A6 PRO 61 HB2 -0.00 -0.00 0.03 -0.04 2.28 2.26 1we9A6 PRO 61 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 1we9A6 PRO 61 HG2 -0.00 0.00 -0.03 -0.04 2.03 1.96 1we9A6 PRO 61 HG3 -0.00 0.04 0.05 -0.04 2.03 2.07 1we9A6 PRO 61 HD2 -0.00 0.04 0.20 -0.04 3.68 3.87 1we9A6 PRO 61 HD3 -0.00 0.15 0.16 -0.04 3.65 3.92 1we9A6 SER 62 H -0.01 -0.10 -0.91 -0.55 8.46 6.89 1we9A6 SER 62 HA -0.01 -0.10 0.27 -0.75 4.49 3.90 1we9A6 SER 62 HB2 -0.01 0.12 -0.09 -0.04 3.95 3.93 1we9A6 SER 62 HB3 -0.01 0.01 0.01 -0.04 3.93 3.90 1we9A6 SER 63 H -0.00 -0.03 0.14 -0.55 8.46 8.02 1we9A6 SER 63 HA -0.00 0.05 0.38 -0.75 4.49 4.16 1we9A6 SER 63 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.04 1we9A6 SER 63 HB3 -0.00 0.01 -0.01 -0.04 3.93 3.88 1we9A6 GLY 64 H -0.00 0.06 0.09 -0.55 8.43 8.04 1we9A6 GLY 64 HA2 -0.00 -0.01 0.15 -0.51 4.01 3.64 1we9A6 GLY 64 HA3 -0.01 0.28 0.53 -0.51 4.01 4.31