============================================================================= 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 1.265 16.299 -1.428 -99.200 -91.000 PHE 21 1.000 3.508 2.001 -3.082 -99.200 -91.000 TRP 22 1.040 1.659 8.606 -0.228 -99.200 -91.000 TRP6 22 1.020 0.667 9.466 1.732 -99.200 -91.000 TRP 31 1.040 -5.362 9.711 -0.989 -99.200 -91.000 TRP6 31 1.020 -4.578 8.944 -3.078 -99.200 -91.000 PHE 32 1.000 -5.137 3.473 4.357 -99.200 -91.000 HIS 33 0.900 2.649 7.131 4.336 -99.200 -91.000 HIS 46 0.900 4.396 -8.590 -9.698 -99.200 -91.000 TYR 50 0.840 -3.289 -5.170 1.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1we9A3 GLY 1 HA2 0.01 -0.05 0.12 -0.51 4.01 3.58 1we9A3 GLY 1 HA3 0.01 -0.09 0.21 -0.51 4.01 3.63 1we9A3 SER 2 H 0.01 0.03 0.07 -0.55 8.46 8.02 1we9A3 SER 2 HA 0.01 0.04 0.37 -0.75 4.49 4.15 1we9A3 SER 2 HB2 0.00 -0.02 0.02 -0.04 3.95 3.92 1we9A3 SER 2 HB3 0.00 0.04 -0.02 -0.04 3.93 3.92 1we9A3 SER 3 H 0.01 0.11 0.12 -0.55 8.46 8.16 1we9A3 SER 3 HA 0.02 0.11 0.64 -0.75 4.49 4.49 1we9A3 SER 3 HB2 0.01 0.01 0.22 -0.04 3.95 4.15 1we9A3 SER 3 HB3 0.02 -0.03 0.03 -0.04 3.93 3.91 1we9A3 GLY 4 H 0.01 0.24 0.06 -0.55 8.43 8.20 1we9A3 GLY 4 HA2 0.01 0.11 0.44 -0.51 4.01 4.05 1we9A3 GLY 4 HA3 0.01 -0.02 0.35 -0.51 4.01 3.83 1we9A3 SER 5 H 0.00 0.16 0.02 -0.55 8.46 8.10 1we9A3 SER 5 HA 0.04 -0.01 0.43 -0.75 4.49 4.19 1we9A3 SER 5 HB2 0.01 -0.02 0.02 -0.04 3.95 3.93 1we9A3 SER 5 HB3 0.02 0.22 -0.24 -0.04 3.93 3.89 1we9A3 SER 6 H 0.03 0.00 0.10 -0.55 8.46 8.05 1we9A3 SER 6 HA -0.03 0.26 0.95 -0.75 4.49 4.92 1we9A3 SER 6 HB2 0.01 0.00 -0.11 -0.04 3.95 3.82 1we9A3 SER 6 HB3 0.04 -0.08 0.01 -0.04 3.93 3.85 1we9A3 GLY 7 H 0.05 -0.05 0.13 -0.55 8.43 8.01 1we9A3 GLY 7 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.81 1we9A3 GLY 7 HA3 -0.10 0.24 0.86 -0.51 4.01 4.50 1we9A3 GLN 8 H 0.16 0.09 0.12 -0.55 8.47 8.29 1we9A3 GLN 8 HA 0.24 0.26 0.84 -0.75 4.36 4.94 1we9A3 GLN 8 HB2 0.12 -0.08 0.01 -0.04 2.15 2.15 1we9A3 GLN 8 HB3 0.14 0.04 -0.13 -0.04 2.02 2.03 1we9A3 GLN 8 HG2 0.13 0.18 -0.10 -0.04 2.40 2.58 1we9A3 GLN 8 HG3 0.09 -0.06 -0.34 -0.04 2.39 2.04 1we9A3 GLN 8 HE21 0.11 -0.06 -0.06 -0.04 6.97 6.92 1we9A3 GLN 8 HE22 0.07 0.03 -0.05 -0.04 7.69 7.70 1we9A3 CYS 9 H 0.33 0.14 0.14 -0.55 8.50 8.56 1we9A3 CYS 9 HA 0.38 0.24 0.57 -0.75 4.58 5.02 1we9A3 CYS 9 HB2 -0.15 0.27 0.22 -0.04 2.97 3.27 1we9A3 CYS 9 HB3 0.04 -0.16 0.31 -0.04 2.97 3.12 1we9A3 GLY 10 H 0.47 0.21 0.23 -0.55 8.43 8.81 1we9A3 GLY 10 HA2 0.15 0.14 0.20 -0.51 4.01 4.00 1we9A3 GLY 10 HA3 0.23 0.00 0.27 -0.51 4.01 4.00 1we9A3 ALA 11 H 0.07 -0.15 -0.58 -0.55 8.40 7.19 1we9A3 ALA 11 HA -0.07 0.11 0.33 -0.75 4.34 3.96 1we9A3 ALA 11 HB3 -0.07 -0.03 0.04 -0.04 1.41 1.31 1we9A3 CYS 12 H 0.09 -0.12 0.01 -0.55 8.50 7.93 1we9A3 CYS 12 HA 0.03 0.27 0.92 -0.75 4.58 5.05 1we9A3 CYS 12 HB2 0.02 0.06 -0.04 -0.04 2.97 2.97 1we9A3 CYS 12 HB3 0.02 -0.01 -0.08 -0.04 2.97 2.86 1we9A3 GLY 13 H 0.15 -0.19 0.20 -0.55 8.43 8.04 1we9A3 GLY 13 HA2 0.19 -0.29 0.32 -0.51 4.01 3.72 1we9A3 GLY 13 HA3 0.12 0.19 0.46 -0.51 4.01 4.27 1we9A3 GLU 14 H 0.28 -0.10 0.14 -0.55 8.60 8.37 1we9A3 GLU 14 HA 0.12 0.24 0.77 -0.75 4.29 4.67 1we9A3 GLU 14 HB2 0.23 -0.08 0.05 -0.04 2.09 2.25 1we9A3 GLU 14 HB3 0.11 0.03 0.11 -0.04 1.99 2.21 1we9A3 GLU 14 HG2 0.03 0.12 -0.08 -0.04 2.34 2.37 1we9A3 GLU 14 HG3 0.02 -0.11 -0.13 -0.04 2.34 2.08 1we9A3 SER 15 H 0.13 0.06 0.12 -0.55 8.46 8.22 1we9A3 SER 15 HA 0.16 0.15 0.52 -0.75 4.49 4.56 1we9A3 SER 15 HB2 0.09 -0.02 0.13 -0.04 3.95 4.11 1we9A3 SER 15 HB3 0.11 0.06 0.01 -0.04 3.93 4.07 1we9A3 TYR 16 H 0.21 0.10 0.17 -0.55 8.29 8.22 1we9A3 TYR 16 HA -0.01 0.03 0.38 -0.75 4.56 4.21 1we9A3 TYR 16 HB2 -0.06 0.06 0.18 -0.04 3.06 3.21 1we9A3 TYR 16 HB3 -0.01 -0.05 0.09 -0.04 2.98 2.97 1we9A3 TYR 16 HD2 -0.19 -0.02 -0.02 -0.04 7.15 6.88 1we9A3 TYR 16 HE2 -0.28 -0.02 -0.04 -0.04 6.85 6.47 1we9A3 ALA 17 H -0.30 0.18 0.20 -0.55 8.40 7.93 1we9A3 ALA 17 HA -0.04 0.14 0.92 -0.75 4.34 4.62 1we9A3 ALA 17 HB3 0.40 -0.02 -0.01 -0.04 1.41 1.74 1we9A3 ALA 18 H -0.04 0.00 0.17 -0.55 8.40 7.99 1we9A3 ALA 18 HA -0.17 0.27 0.93 -0.75 4.34 4.62 1we9A3 ALA 18 HB3 -0.05 0.00 0.04 -0.04 1.41 1.37 1we9A3 ASP 19 H 0.02 -0.05 0.18 -0.55 8.40 8.00 1we9A3 ASP 19 HA 0.05 0.16 0.51 -0.75 4.63 4.60 1we9A3 ASP 19 HB2 0.03 0.03 0.01 -0.04 2.71 2.74 1we9A3 ASP 19 HB3 0.02 0.03 0.12 -0.04 2.70 2.83 1we9A3 GLU 20 H 0.09 -0.09 -0.04 -0.55 8.60 8.01 1we9A3 GLU 20 HA 0.04 -0.02 0.32 -0.75 4.29 3.88 1we9A3 GLU 20 HB2 0.22 -0.00 -0.09 -0.04 2.09 2.18 1we9A3 GLU 20 HB3 -0.21 -0.01 -0.08 -0.04 1.99 1.66 1we9A3 GLU 20 HG2 -0.08 0.01 0.05 -0.04 2.34 2.28 1we9A3 GLU 20 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.32 1we9A3 PHE 21 H 0.11 0.01 0.17 -0.55 8.34 8.09 1we9A3 PHE 21 HA 0.22 0.29 0.90 -0.75 4.62 5.29 1we9A3 PHE 21 HB2 0.07 0.14 0.10 -0.04 3.15 3.42 1we9A3 PHE 21 HB3 0.02 -0.14 0.21 -0.04 3.06 3.12 1we9A3 PHE 21 HD2 0.09 -0.03 0.00 -0.04 7.28 7.30 1we9A3 PHE 21 HE2 0.07 0.13 -0.19 -0.04 7.38 7.34 1we9A3 PHE 21 HZ 0.05 -0.02 -0.15 -0.04 7.32 7.16 1we9A3 TRP 22 H 0.60 0.29 0.15 -0.55 7.97 8.46 1we9A3 TRP 22 HA -0.23 0.04 1.01 -0.75 4.62 4.69 1we9A3 TRP 22 HB2 0.19 0.02 0.02 -0.04 3.23 3.42 1we9A3 TRP 22 HB3 0.12 0.07 0.09 -0.04 3.23 3.48 1we9A3 TRP 22 HD1 0.05 0.16 -0.20 -0.04 7.22 7.19 1we9A3 TRP 22 HE1 -0.03 -0.03 -0.25 -0.04 10.20 9.86 1we9A3 TRP 22 HE3 -0.04 -0.06 -0.56 -0.04 7.59 6.88 1we9A3 TRP 22 HZ2 0.08 0.03 -0.08 -0.04 7.44 7.43 1we9A3 TRP 22 HZ3 -0.12 -0.00 -0.11 -0.04 7.13 6.86 1we9A3 TRP 22 HH2 0.04 0.11 -0.17 -0.04 7.19 7.13 1we9A3 ILE 23 H 0.05 0.18 -0.06 -0.55 8.25 7.87 1we9A3 ILE 23 HA 0.08 0.27 0.77 -0.75 4.18 4.54 1we9A3 ILE 23 HB 0.06 0.07 -0.07 -0.04 1.89 1.90 1we9A3 ILE 23 HG12 0.18 -0.01 -0.20 -0.04 1.49 1.43 1we9A3 ILE 23 HG13 0.18 -0.17 -0.12 -0.04 1.21 1.05 1we9A3 ILE 23 HG23 -0.26 -0.01 -0.36 -0.04 0.93 0.25 1we9A3 ILE 23 HD13 0.22 0.00 -0.44 -0.04 0.88 0.61 1we9A3 CYS 24 H 0.10 0.23 0.08 -0.55 8.50 8.35 1we9A3 CYS 24 HA -0.26 0.25 0.99 -0.75 4.58 4.81 1we9A3 CYS 24 HB2 -0.07 0.03 -0.07 -0.04 2.97 2.81 1we9A3 CYS 24 HB3 0.01 0.03 0.13 -0.04 2.97 3.10 1we9A3 CYS 25 H -0.19 0.17 0.15 -0.55 8.50 8.08 1we9A3 CYS 25 HA 0.06 0.31 0.78 -0.75 4.58 4.97 1we9A3 CYS 25 HB2 0.16 0.02 0.12 -0.04 2.97 3.24 1we9A3 CYS 25 HB3 -0.04 -0.23 0.20 -0.04 2.97 2.86 1we9A3 ASP 26 H 0.00 0.13 0.21 -0.55 8.40 8.19 1we9A3 ASP 26 HA -0.04 0.27 0.74 -0.75 4.63 4.85 1we9A3 ASP 26 HB2 -0.01 -0.05 0.11 -0.04 2.71 2.71 1we9A3 ASP 26 HB3 -0.01 0.07 -0.03 -0.04 2.70 2.68 1we9A3 LEU 27 H -0.01 -0.08 0.11 -0.55 8.37 7.84 1we9A3 LEU 27 HA -0.02 0.21 0.46 -0.75 4.35 4.25 1we9A3 LEU 27 HB2 -0.00 -0.23 0.20 -0.04 1.64 1.56 1we9A3 LEU 27 HB3 -0.01 0.10 -0.00 -0.04 1.64 1.69 1we9A3 LEU 27 HG -0.02 -0.01 0.02 -0.04 1.64 1.59 1we9A3 LEU 27 HD13 -0.03 -0.00 0.00 -0.04 0.93 0.86 1we9A3 LEU 27 HD23 -0.01 0.04 0.00 -0.04 0.89 0.88 1we9A3 CYS 28 H 0.01 -0.12 0.01 -0.55 8.50 7.85 1we9A3 CYS 28 HA -0.02 0.25 0.55 -0.75 4.58 4.61 1we9A3 CYS 28 HB2 0.03 -0.19 0.01 -0.04 2.97 2.78 1we9A3 CYS 28 HB3 0.04 0.11 0.00 -0.04 2.97 3.08 1we9A3 GLU 29 H -0.08 -0.23 -0.17 -0.55 8.60 7.57 1we9A3 GLU 29 HA -0.24 0.16 0.33 -0.75 4.29 3.78 1we9A3 GLU 29 HB2 -0.12 0.06 -0.57 -0.04 2.09 1.42 1we9A3 GLU 29 HB3 -0.18 0.09 0.32 -0.04 1.99 2.18 1we9A3 GLU 29 HG2 -0.34 -0.08 0.11 -0.04 2.34 1.99 1we9A3 GLU 29 HG3 -0.16 0.13 0.07 -0.04 2.34 2.35 1we9A3 MET 30 H -0.36 -0.19 -0.02 -0.55 8.47 7.36 1we9A3 MET 30 HA -0.48 0.30 0.65 -0.75 4.52 4.23 1we9A3 MET 30 HB2 -1.05 -0.13 0.01 -0.04 2.15 0.94 1we9A3 MET 30 HB3 -0.60 -0.11 0.10 -0.04 2.03 1.38 1we9A3 MET 30 HG2 -0.10 0.12 -0.04 -0.04 2.63 2.56 1we9A3 MET 30 HG3 -0.11 -0.01 -0.24 -0.04 2.56 2.16 1we9A3 MET 30 HE3 0.21 -0.01 0.06 -0.04 2.10 2.32 1we9A3 TRP 31 H -0.26 0.14 0.06 -0.55 7.97 7.36 1we9A3 TRP 31 HA -0.12 0.37 0.99 -0.75 4.62 5.10 1we9A3 TRP 31 HB2 -0.10 -0.13 0.12 -0.04 3.23 3.08 1we9A3 TRP 31 HB3 -0.18 0.06 0.02 -0.04 3.23 3.09 1we9A3 TRP 31 HD1 -0.13 -0.12 0.01 -0.04 7.22 6.93 1we9A3 TRP 31 HE1 -0.11 0.04 -0.03 -0.04 10.20 10.07 1we9A3 TRP 31 HE3 -0.07 -0.02 -0.04 -0.04 7.59 7.42 1we9A3 TRP 31 HZ2 -0.08 0.01 -0.03 -0.04 7.44 7.30 1we9A3 TRP 31 HZ3 -0.03 0.01 -0.10 -0.04 7.13 6.97 1we9A3 TRP 31 HH2 -0.05 0.01 -0.04 -0.04 7.19 7.07 1we9A3 PHE 32 H -0.05 0.41 0.05 -0.55 8.34 8.20 1we9A3 PHE 32 HA -0.03 0.07 0.85 -0.75 4.62 4.76 1we9A3 PHE 32 HB2 -0.02 0.07 -0.03 -0.04 3.15 3.13 1we9A3 PHE 32 HB3 -0.05 -0.08 0.13 -0.04 3.06 3.03 1we9A3 PHE 32 HD2 0.04 -0.02 -0.08 -0.04 7.28 7.17 1we9A3 PHE 32 HE2 0.03 -0.03 0.01 -0.04 7.38 7.35 1we9A3 PHE 32 HZ 0.01 0.08 -0.03 -0.04 7.32 7.33 1we9A3 HIS 33 H -0.00 0.11 0.16 -0.55 8.41 8.14 1we9A3 HIS 33 HA -0.57 0.36 1.03 -0.75 4.63 4.70 1we9A3 HIS 33 HB2 -0.26 -0.07 0.16 -0.04 3.26 3.05 1we9A3 HIS 33 HB3 -0.37 0.00 0.05 -0.04 3.20 2.84 1we9A3 HIS 33 HD2 -1.62 0.08 -0.18 -0.04 6.97 5.20 1we9A3 HIS 33 HE1 -0.28 -0.09 0.02 -0.04 7.75 7.34 1we9A3 GLY 34 H -0.54 0.92 0.32 -0.55 8.43 8.59 1we9A3 GLY 34 HA2 -0.34 0.02 0.23 -0.51 4.01 3.42 1we9A3 GLY 34 HA3 -0.25 0.14 0.32 -0.51 4.01 3.71 1we9A3 LYS 35 H -0.07 0.10 -0.10 -0.55 8.42 7.79 1we9A3 LYS 35 HA -0.02 0.05 0.30 -0.75 4.32 3.89 1we9A3 LYS 35 HB2 -0.04 0.08 0.00 -0.04 1.87 1.86 1we9A3 LYS 35 HB3 -0.04 0.01 0.08 -0.04 1.79 1.80 1we9A3 LYS 35 HG2 -0.12 -0.14 0.01 -0.04 1.46 1.16 1we9A3 LYS 35 HG3 -0.09 0.08 -0.13 -0.04 1.46 1.28 1we9A3 LYS 35 HD2 -0.09 0.06 -0.03 -0.04 1.69 1.59 1we9A3 LYS 35 HD3 -0.10 0.00 0.01 -0.04 1.68 1.55 1we9A3 LYS 35 HE2 -0.33 -0.06 -0.01 -0.04 2.99 2.55 1we9A3 LYS 35 HE3 -0.18 0.02 -0.03 -0.04 2.99 2.76 1we9A3 CYS 36 H -0.06 -0.02 -0.33 -0.55 8.50 7.54 1we9A3 CYS 36 HA -0.05 0.11 0.38 -0.75 4.58 4.26 1we9A3 CYS 36 HB2 -0.01 -0.02 0.26 -0.04 2.97 3.16 1we9A3 CYS 36 HB3 -0.05 -0.02 0.02 -0.04 2.97 2.88 1we9A3 VAL 37 H -0.07 0.63 -0.12 -0.55 8.24 8.13 1we9A3 VAL 37 HA -0.07 0.06 0.48 -0.75 4.13 3.84 1we9A3 VAL 37 HB -0.01 -0.17 -0.02 -0.04 2.12 1.88 1we9A3 VAL 37 HG13 -0.19 0.04 -0.22 -0.04 0.97 0.55 1we9A3 VAL 37 HG23 0.00 -0.02 -0.00 -0.04 0.95 0.89 1we9A3 LYS 38 H -0.06 0.31 -1.06 -0.55 8.42 7.05 1we9A3 LYS 38 HA -0.04 0.04 0.30 -0.75 4.32 3.87 1we9A3 LYS 38 HB2 -0.02 0.14 -0.28 -0.04 1.87 1.66 1we9A3 LYS 38 HB3 -0.02 -0.08 0.25 -0.04 1.79 1.90 1we9A3 LYS 38 HG2 -0.02 0.12 0.01 -0.04 1.46 1.52 1we9A3 LYS 38 HG3 -0.00 -0.02 -0.03 -0.04 1.46 1.37 1we9A3 LYS 38 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 1we9A3 LYS 38 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 1we9A3 LYS 38 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1we9A3 LYS 38 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 1we9A3 ILE 39 H -0.05 0.57 -0.13 -0.55 8.25 8.09 1we9A3 ILE 39 HA -0.03 0.09 0.74 -0.75 4.18 4.22 1we9A3 ILE 39 HB -0.08 -0.03 -0.10 -0.04 1.89 1.64 1we9A3 ILE 39 HG12 -0.19 -0.03 -0.04 -0.04 1.49 1.20 1we9A3 ILE 39 HG13 -0.40 0.29 -0.63 -0.04 1.21 0.43 1we9A3 ILE 39 HG23 0.17 -0.02 -0.23 -0.04 0.93 0.80 1we9A3 ILE 39 HD13 -0.67 -0.04 -0.14 -0.04 0.88 -0.02 1we9A3 THR 40 H 0.04 0.16 0.05 -0.55 8.28 7.98 1we9A3 THR 40 HA 0.08 0.14 0.41 -0.75 4.39 4.27 1we9A3 THR 40 HB 0.02 -0.08 0.12 -0.04 4.32 4.34 1we9A3 THR 40 HG23 0.02 0.05 0.03 -0.04 1.22 1.27 1we9A3 PRO 41 HA -0.59 0.15 0.40 -0.51 4.44 3.89 1we9A3 PRO 41 HB2 -0.12 0.10 0.03 -0.04 2.28 2.26 1we9A3 PRO 41 HB3 0.03 0.02 0.14 -0.04 2.02 2.17 1we9A3 PRO 41 HG2 -0.01 0.06 0.04 -0.04 2.03 2.08 1we9A3 PRO 41 HG3 0.04 0.07 0.09 -0.04 2.03 2.18 1we9A3 PRO 41 HD2 0.03 0.08 0.23 -0.04 3.68 3.99 1we9A3 PRO 41 HD3 0.11 0.15 0.21 -0.04 3.65 4.07 1we9A3 ALA 42 H -0.03 -0.02 -0.37 -0.55 8.40 7.44 1we9A3 ALA 42 HA -0.06 0.25 0.70 -0.75 4.34 4.47 1we9A3 ALA 42 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 1we9A3 ARG 43 H 0.02 -0.03 -0.12 -0.55 8.46 7.78 1we9A3 ARG 43 HA 0.20 0.14 0.47 -0.75 4.34 4.39 1we9A3 ARG 43 HB2 0.03 0.02 0.09 -0.04 1.90 2.00 1we9A3 ARG 43 HB3 0.04 -0.04 0.10 -0.04 1.80 1.87 1we9A3 ARG 43 HG2 0.08 -0.02 -0.26 -0.04 1.67 1.43 1we9A3 ARG 43 HG3 0.01 0.04 0.01 -0.04 1.67 1.69 1we9A3 ARG 43 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1we9A3 ARG 43 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1we9A3 ALA 44 H 0.01 0.39 -0.22 -0.55 8.40 8.03 1we9A3 ALA 44 HA 0.10 -0.03 0.23 -0.75 4.34 3.89 1we9A3 ALA 44 HB3 -0.04 0.04 -0.07 -0.04 1.41 1.30 1we9A3 GLU 45 H -0.05 0.10 -0.89 -0.55 8.60 7.21 1we9A3 GLU 45 HA -0.07 0.04 0.31 -0.75 4.29 3.81 1we9A3 GLU 45 HB2 -0.22 0.01 0.07 -0.04 2.09 1.92 1we9A3 GLU 45 HB3 -0.18 -0.03 0.02 -0.04 1.99 1.76 1we9A3 GLU 45 HG2 -0.11 -0.03 0.04 -0.04 2.34 2.19 1we9A3 GLU 45 HG3 -0.11 -0.01 -0.01 -0.04 2.34 2.17 1we9A3 HIS 46 H 0.08 0.42 -0.07 -0.55 8.41 8.29 1we9A3 HIS 46 HA 0.01 0.04 0.47 -0.75 4.63 4.39 1we9A3 HIS 46 HB2 0.02 0.01 0.09 -0.04 3.26 3.34 1we9A3 HIS 46 HB3 0.02 -0.06 0.03 -0.04 3.20 3.15 1we9A3 HIS 46 HD2 -0.00 0.02 0.15 -0.04 6.97 7.09 1we9A3 HIS 46 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 1we9A3 ILE 47 H 0.13 0.18 -0.25 -0.55 8.25 7.76 1we9A3 ILE 47 HA 0.11 -0.06 0.40 -0.75 4.18 3.88 1we9A3 ILE 47 HB 0.11 0.11 0.04 -0.04 1.89 2.11 1we9A3 ILE 47 HG12 0.13 -0.01 -0.06 -0.04 1.49 1.50 1we9A3 ILE 47 HG13 0.11 0.03 -0.13 -0.04 1.21 1.17 1we9A3 ILE 47 HG23 0.16 -0.01 -0.20 -0.04 0.93 0.83 1we9A3 ILE 47 HD13 0.03 -0.02 -0.11 -0.04 0.88 0.73 1we9A3 LYS 48 H 0.10 -0.08 0.13 -0.55 8.42 8.01 1we9A3 LYS 48 HA 0.07 0.29 0.93 -0.75 4.32 4.85 1we9A3 LYS 48 HB2 0.05 0.15 -0.07 -0.04 1.87 1.96 1we9A3 LYS 48 HB3 0.05 -0.10 0.11 -0.04 1.79 1.81 1we9A3 LYS 48 HG2 0.03 -0.03 -0.02 -0.04 1.46 1.40 1we9A3 LYS 48 HG3 0.04 -0.03 -0.14 -0.04 1.46 1.29 1we9A3 LYS 48 HD2 0.04 0.01 0.10 -0.04 1.69 1.80 1we9A3 LYS 48 HD3 0.03 0.09 0.02 -0.04 1.68 1.79 1we9A3 LYS 48 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 1we9A3 LYS 48 HE3 0.02 -0.03 0.01 -0.04 2.99 2.96 1we9A3 GLN 49 H 0.08 0.05 0.08 -0.55 8.47 8.13 1we9A3 GLN 49 HA 0.07 0.28 0.91 -0.75 4.36 4.85 1we9A3 GLN 49 HB2 0.02 -0.04 0.11 -0.04 2.15 2.20 1we9A3 GLN 49 HB3 0.03 0.10 -0.05 -0.04 2.02 2.05 1we9A3 GLN 49 HG2 0.04 -0.06 0.10 -0.04 2.40 2.43 1we9A3 GLN 49 HG3 0.02 -0.01 0.18 -0.04 2.39 2.54 1we9A3 GLN 49 HE21 0.00 -0.03 0.04 -0.04 6.97 6.93 1we9A3 GLN 49 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 1we9A3 TYR 50 H 0.20 0.25 -0.03 -0.55 8.29 8.15 1we9A3 TYR 50 HA 0.03 0.15 0.62 -0.75 4.56 4.61 1we9A3 TYR 50 HB2 0.06 0.02 -0.01 -0.04 3.06 3.08 1we9A3 TYR 50 HB3 0.06 -0.01 -0.04 -0.04 2.98 2.95 1we9A3 TYR 50 HD2 0.05 -0.10 -0.27 -0.04 7.15 6.78 1we9A3 TYR 50 HE2 0.01 -0.07 -0.13 -0.04 6.85 6.61 1we9A3 LYS 51 H -0.92 0.23 0.12 -0.55 8.42 7.30 1we9A3 LYS 51 HA -0.13 -0.02 0.83 -0.75 4.32 4.24 1we9A3 LYS 51 HB2 -0.20 0.06 0.11 -0.04 1.87 1.79 1we9A3 LYS 51 HB3 -0.39 0.05 0.24 -0.04 1.79 1.65 1we9A3 LYS 51 HG2 -0.13 -0.00 -0.03 -0.04 1.46 1.26 1we9A3 LYS 51 HG3 -0.09 -0.09 0.04 -0.04 1.46 1.29 1we9A3 LYS 51 HD2 -0.12 0.03 0.04 -0.04 1.69 1.60 1we9A3 LYS 51 HD3 -0.07 0.06 -0.03 -0.04 1.68 1.59 1we9A3 LYS 51 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.85 1we9A3 LYS 51 HE3 -0.07 -0.03 0.01 -0.04 2.99 2.85 1we9A3 CYS 52 H 0.09 0.11 0.14 -0.55 8.50 8.29 1we9A3 CYS 52 HA 0.35 0.18 0.29 -0.75 4.58 4.64 1we9A3 CYS 52 HB2 0.08 0.07 0.10 -0.04 2.97 3.18 1we9A3 CYS 52 HB3 0.38 0.02 0.13 -0.04 2.97 3.46 1we9A3 PRO 53 HA -0.02 0.18 0.40 -0.51 4.44 4.50 1we9A3 PRO 53 HB2 -0.08 0.07 0.04 -0.04 2.28 2.27 1we9A3 PRO 53 HB3 -0.01 0.13 0.11 -0.04 2.02 2.20 1we9A3 PRO 53 HG2 -0.28 -0.02 -0.05 -0.04 2.03 1.64 1we9A3 PRO 53 HG3 -0.11 0.16 0.02 -0.04 2.03 2.06 1we9A3 PRO 53 HD2 -0.23 -0.05 0.17 -0.04 3.68 3.54 1we9A3 PRO 53 HD3 0.12 0.26 0.17 -0.04 3.65 4.16 1we9A3 SER 54 H -0.10 -0.08 -0.67 -0.55 8.46 7.06 1we9A3 SER 54 HA -0.05 0.23 0.56 -0.75 4.49 4.47 1we9A3 SER 54 HB2 -0.16 -0.07 -0.00 -0.04 3.95 3.67 1we9A3 SER 54 HB3 0.08 -0.04 -0.05 -0.04 3.93 3.88 1we9A3 CYS 55 H 0.00 0.06 -0.14 -0.55 8.50 7.88 1we9A3 CYS 55 HA 0.00 0.19 0.67 -0.75 4.58 4.69 1we9A3 CYS 55 HB2 -0.01 0.15 -0.05 -0.04 2.97 3.01 1we9A3 CYS 55 HB3 0.02 -0.06 0.02 -0.04 2.97 2.91 1we9A3 SER 56 H -0.04 0.31 0.00 -0.55 8.46 8.19 1we9A3 SER 56 HA -0.05 0.07 0.27 -0.75 4.49 4.02 1we9A3 SER 56 HB2 -0.07 -0.01 0.07 -0.04 3.95 3.90 1we9A3 SER 56 HB3 -0.09 0.13 0.07 -0.04 3.93 3.99 1we9A3 ASN 57 H -0.03 -0.12 -1.07 -0.55 8.53 6.77 1we9A3 ASN 57 HA -0.02 0.07 0.47 -0.75 4.76 4.53 1we9A3 ASN 57 HB2 -0.02 0.07 -0.00 -0.04 2.88 2.89 1we9A3 ASN 57 HB3 -0.02 -0.05 -0.06 -0.04 2.79 2.62 1we9A3 ASN 57 HD21 -0.02 -0.04 0.02 -0.04 7.03 6.94 1we9A3 ASN 57 HD22 -0.02 -0.06 0.01 -0.04 7.74 7.62 1we9A3 LYS 58 H -0.01 0.13 -0.08 -0.55 8.42 7.90 1we9A3 LYS 58 HA -0.01 -0.08 0.36 -0.75 4.32 3.84 1we9A3 LYS 58 HB2 -0.00 -0.12 0.08 -0.04 1.87 1.80 1we9A3 LYS 58 HB3 -0.00 0.07 0.18 -0.04 1.79 2.00 1we9A3 LYS 58 HG2 -0.00 0.17 0.18 -0.04 1.46 1.76 1we9A3 LYS 58 HG3 -0.01 -0.01 -0.31 -0.04 1.46 1.09 1we9A3 LYS 58 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 1we9A3 LYS 58 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 1we9A3 LYS 58 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1we9A3 LYS 58 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.86 1we9A3 SER 59 H -0.01 0.02 0.16 -0.55 8.46 8.09 1we9A3 SER 59 HA -0.01 0.15 0.39 -0.75 4.49 4.27 1we9A3 SER 59 HB2 -0.00 -0.10 0.04 -0.04 3.95 3.84 1we9A3 SER 59 HB3 -0.01 0.03 0.02 -0.04 3.93 3.93 1we9A3 GLY 60 H -0.00 -0.05 -0.18 -0.55 8.43 7.64 1we9A3 GLY 60 HA2 -0.00 -0.01 0.21 -0.51 4.01 3.69 1we9A3 GLY 60 HA3 -0.01 0.26 0.81 -0.51 4.01 4.57 1we9A3 PRO 61 HA -0.00 0.10 0.43 -0.51 4.44 4.46 1we9A3 PRO 61 HB2 -0.00 0.06 -0.02 -0.04 2.28 2.28 1we9A3 PRO 61 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1we9A3 PRO 61 HG2 0.00 0.01 0.11 -0.04 2.03 2.11 1we9A3 PRO 61 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1we9A3 PRO 61 HD2 -0.00 0.17 0.16 -0.04 3.68 3.96 1we9A3 PRO 61 HD3 -0.00 0.02 0.14 -0.04 3.65 3.77 1we9A3 SER 62 H -0.00 0.14 -0.09 -0.55 8.46 7.96 1we9A3 SER 62 HA -0.00 0.16 0.88 -0.75 4.49 4.77 1we9A3 SER 62 HB2 -0.00 0.04 -0.03 -0.04 3.95 3.92 1we9A3 SER 62 HB3 -0.00 -0.00 -0.03 -0.04 3.93 3.86 1we9A3 SER 63 H -0.00 0.14 0.02 -0.55 8.46 8.06 1we9A3 SER 63 HA -0.01 0.22 0.90 -0.75 4.49 4.85 1we9A3 SER 63 HB2 -0.00 -0.05 0.05 -0.04 3.95 3.91 1we9A3 SER 63 HB3 -0.01 -0.00 -0.04 -0.04 3.93 3.84 1we9A3 GLY 64 H -0.00 0.10 0.06 -0.55 8.43 8.04 1we9A3 GLY 64 HA2 -0.00 0.21 0.45 -0.51 4.01 4.16 1we9A3 GLY 64 HA3 -0.00 0.05 0.19 -0.51 4.01 3.74