============================================================================= 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 0.443 15.235 -1.590 -99.200 -91.000 PHE 21 1.000 3.529 0.999 -2.707 -99.200 -91.000 TRP 22 1.040 1.968 8.165 -1.434 -99.200 -91.000 TRP6 22 1.020 0.615 8.972 0.322 -99.200 -91.000 TRP 31 1.040 -5.296 10.435 1.359 -99.200 -91.000 TRP6 31 1.020 -6.045 12.085 -0.152 -99.200 -91.000 PHE 32 1.000 -5.425 3.504 3.757 -99.200 -91.000 HIS 33 0.900 1.872 7.377 4.324 -99.200 -91.000 HIS 46 0.900 4.249 -7.668 -10.041 -99.200 -91.000 TYR 50 0.840 -3.389 -4.815 0.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1we9A5 GLY 1 HA2 0.02 -0.00 0.16 -0.51 4.01 3.67 1we9A5 GLY 1 HA3 0.01 -0.02 0.11 -0.51 4.01 3.61 1we9A5 SER 2 H 0.01 0.12 0.08 -0.55 8.46 8.12 1we9A5 SER 2 HA 0.01 0.20 0.92 -0.75 4.49 4.87 1we9A5 SER 2 HB2 0.01 -0.00 -0.01 -0.04 3.95 3.90 1we9A5 SER 2 HB3 0.01 -0.02 0.11 -0.04 3.93 3.99 1we9A5 SER 3 H 0.01 0.12 0.12 -0.55 8.46 8.17 1we9A5 SER 3 HA 0.02 0.11 0.63 -0.75 4.49 4.49 1we9A5 SER 3 HB2 0.01 -0.04 0.02 -0.04 3.95 3.91 1we9A5 SER 3 HB3 0.01 0.02 -0.00 -0.04 3.93 3.92 1we9A5 GLY 4 H 0.02 0.18 -0.05 -0.55 8.43 8.04 1we9A5 GLY 4 HA2 0.02 0.06 0.34 -0.51 4.01 3.92 1we9A5 GLY 4 HA3 0.02 0.06 0.45 -0.51 4.01 4.04 1we9A5 SER 5 H 0.03 0.24 0.06 -0.55 8.46 8.24 1we9A5 SER 5 HA 0.04 0.17 0.93 -0.75 4.49 4.87 1we9A5 SER 5 HB2 0.04 0.01 0.07 -0.04 3.95 4.02 1we9A5 SER 5 HB3 0.05 0.04 -0.10 -0.04 3.93 3.87 1we9A5 SER 6 H 0.05 0.25 0.08 -0.55 8.46 8.29 1we9A5 SER 6 HA 0.08 0.17 0.88 -0.75 4.49 4.85 1we9A5 SER 6 HB2 0.05 0.00 -0.01 -0.04 3.95 3.96 1we9A5 SER 6 HB3 0.07 0.01 -0.04 -0.04 3.93 3.93 1we9A5 GLY 7 H 0.14 0.14 0.09 -0.55 8.43 8.25 1we9A5 GLY 7 HA2 0.36 0.01 0.37 -0.51 4.01 4.24 1we9A5 GLY 7 HA3 0.23 0.09 0.46 -0.51 4.01 4.28 1we9A5 GLN 8 H 0.26 0.17 0.05 -0.55 8.47 8.40 1we9A5 GLN 8 HA 0.00 0.19 0.62 -0.75 4.36 4.41 1we9A5 GLN 8 HB2 0.10 0.05 -0.23 -0.04 2.15 2.03 1we9A5 GLN 8 HB3 0.09 -0.16 -0.01 -0.04 2.02 1.90 1we9A5 GLN 8 HG2 0.07 -0.02 -1.27 -0.04 2.40 1.15 1we9A5 GLN 8 HG3 0.06 -0.00 -0.34 -0.04 2.39 2.07 1we9A5 GLN 8 HE21 -0.03 -0.21 0.09 -0.04 6.97 6.78 1we9A5 GLN 8 HE22 -0.07 0.92 0.49 -0.04 7.69 8.99 1we9A5 CYS 9 H 0.12 0.13 0.16 -0.55 8.50 8.36 1we9A5 CYS 9 HA 0.20 0.36 0.56 -0.75 4.58 4.94 1we9A5 CYS 9 HB2 -0.97 0.19 0.19 -0.04 2.97 2.34 1we9A5 CYS 9 HB3 -0.12 -0.26 0.35 -0.04 2.97 2.90 1we9A5 GLY 10 H 0.38 0.16 0.21 -0.55 8.43 8.62 1we9A5 GLY 10 HA2 0.16 0.17 0.27 -0.51 4.01 4.10 1we9A5 GLY 10 HA3 0.32 -0.01 0.29 -0.51 4.01 4.10 1we9A5 ALA 11 H 0.14 -0.10 -0.31 -0.55 8.40 7.59 1we9A5 ALA 11 HA -0.06 0.12 0.34 -0.75 4.34 3.98 1we9A5 ALA 11 HB3 -0.09 -0.02 0.02 -0.04 1.41 1.28 1we9A5 CYS 12 H -0.00 -0.21 -0.17 -0.55 8.50 7.58 1we9A5 CYS 12 HA 0.02 0.27 0.82 -0.75 4.58 4.95 1we9A5 CYS 12 HB2 0.03 0.07 -0.04 -0.04 2.97 2.99 1we9A5 CYS 12 HB3 0.02 -0.00 -0.16 -0.04 2.97 2.78 1we9A5 GLY 13 H 0.04 -0.30 0.14 -0.55 8.43 7.77 1we9A5 GLY 13 HA2 0.10 -0.29 0.36 -0.51 4.01 3.67 1we9A5 GLY 13 HA3 0.08 0.23 0.58 -0.51 4.01 4.39 1we9A5 GLU 14 H 0.27 -0.10 0.15 -0.55 8.60 8.38 1we9A5 GLU 14 HA 0.06 0.27 0.76 -0.75 4.29 4.63 1we9A5 GLU 14 HB2 0.05 -0.07 0.07 -0.04 2.09 2.11 1we9A5 GLU 14 HB3 -0.01 -0.03 0.15 -0.04 1.99 2.06 1we9A5 GLU 14 HG2 0.06 -0.00 -0.25 -0.04 2.34 2.11 1we9A5 GLU 14 HG3 -0.02 -0.04 -0.03 -0.04 2.34 2.21 1we9A5 SER 15 H 0.03 0.08 0.11 -0.55 8.46 8.13 1we9A5 SER 15 HA 0.06 0.12 0.46 -0.75 4.49 4.38 1we9A5 SER 15 HB2 0.04 0.02 0.10 -0.04 3.95 4.07 1we9A5 SER 15 HB3 0.04 -0.02 0.05 -0.04 3.93 3.95 1we9A5 TYR 16 H 0.14 0.12 0.15 -0.55 8.29 8.15 1we9A5 TYR 16 HA 0.01 0.02 0.39 -0.75 4.56 4.23 1we9A5 TYR 16 HB2 -0.11 0.04 0.16 -0.04 3.06 3.11 1we9A5 TYR 16 HB3 -0.07 -0.03 0.09 -0.04 2.98 2.94 1we9A5 TYR 16 HD2 -0.19 -0.02 -0.32 -0.04 7.15 6.58 1we9A5 TYR 16 HE2 -0.31 0.01 -0.09 -0.04 6.85 6.42 1we9A5 ALA 17 H 0.16 0.16 0.18 -0.55 8.40 8.36 1we9A5 ALA 17 HA 0.21 0.14 0.89 -0.75 4.34 4.83 1we9A5 ALA 17 HB3 0.30 0.01 -0.09 -0.04 1.41 1.59 1we9A5 ALA 18 H 0.17 0.09 0.06 -0.55 8.40 8.17 1we9A5 ALA 18 HA 0.10 0.25 0.92 -0.75 4.34 4.86 1we9A5 ALA 18 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 1we9A5 ASP 19 H 0.09 0.06 0.10 -0.55 8.40 8.12 1we9A5 ASP 19 HA 0.09 0.12 0.48 -0.75 4.63 4.57 1we9A5 ASP 19 HB2 0.05 0.03 0.15 -0.04 2.71 2.91 1we9A5 ASP 19 HB3 0.05 0.02 0.14 -0.04 2.70 2.87 1we9A5 GLU 20 H 0.19 0.77 0.32 -0.55 8.60 9.34 1we9A5 GLU 20 HA 0.12 0.03 0.40 -0.75 4.29 4.08 1we9A5 GLU 20 HB2 -0.00 -0.08 0.08 -0.04 2.09 2.04 1we9A5 GLU 20 HB3 0.07 0.17 -0.29 -0.04 1.99 1.90 1we9A5 GLU 20 HG2 0.38 -0.12 -0.61 -0.04 2.34 1.95 1we9A5 GLU 20 HG3 0.34 0.06 -0.58 -0.04 2.34 2.13 1we9A5 PHE 21 H 0.18 0.09 0.14 -0.55 8.34 8.20 1we9A5 PHE 21 HA 0.16 0.18 0.70 -0.75 4.62 4.90 1we9A5 PHE 21 HB2 0.05 0.09 0.10 -0.04 3.15 3.35 1we9A5 PHE 21 HB3 0.01 -0.08 0.19 -0.04 3.06 3.14 1we9A5 PHE 21 HD2 0.04 -0.00 -0.03 -0.04 7.28 7.25 1we9A5 PHE 21 HE2 0.02 0.23 -0.20 -0.04 7.38 7.39 1we9A5 PHE 21 HZ -0.02 -0.01 -0.21 -0.04 7.32 7.04 1we9A5 TRP 22 H 0.43 0.26 0.23 -0.55 7.97 8.35 1we9A5 TRP 22 HA -0.33 0.03 1.00 -0.75 4.62 4.56 1we9A5 TRP 22 HB2 0.01 0.04 0.10 -0.04 3.23 3.34 1we9A5 TRP 22 HB3 -0.02 0.02 -0.04 -0.04 3.23 3.15 1we9A5 TRP 22 HD1 -0.02 0.19 -0.37 -0.04 7.22 6.99 1we9A5 TRP 22 HE1 -0.10 -0.06 -0.23 -0.04 10.20 9.77 1we9A5 TRP 22 HE3 0.03 0.01 -0.11 -0.04 7.59 7.48 1we9A5 TRP 22 HZ2 -0.23 -0.12 0.06 -0.04 7.44 7.11 1we9A5 TRP 22 HZ3 -0.10 0.11 -0.26 -0.04 7.13 6.83 1we9A5 TRP 22 HH2 -0.08 -0.02 -0.07 -0.04 7.19 6.98 1we9A5 ILE 23 H -0.07 0.37 -0.02 -0.55 8.25 7.98 1we9A5 ILE 23 HA 0.21 0.26 0.90 -0.75 4.18 4.80 1we9A5 ILE 23 HB 0.08 0.07 -0.19 -0.04 1.89 1.81 1we9A5 ILE 23 HG12 0.14 0.01 -0.21 -0.04 1.49 1.38 1we9A5 ILE 23 HG13 0.34 -0.14 -0.41 -0.04 1.21 0.96 1we9A5 ILE 23 HG23 -0.12 -0.07 -0.47 -0.04 0.93 0.23 1we9A5 ILE 23 HD13 0.28 0.01 -0.23 -0.04 0.88 0.89 1we9A5 CYS 24 H 0.20 0.29 0.11 -0.55 8.50 8.56 1we9A5 CYS 24 HA 0.04 0.16 1.05 -0.75 4.58 5.08 1we9A5 CYS 24 HB2 0.11 -0.05 -0.01 -0.04 2.97 2.99 1we9A5 CYS 24 HB3 0.09 0.04 0.09 -0.04 2.97 3.15 1we9A5 CYS 25 H 0.01 0.25 0.25 -0.55 8.50 8.46 1we9A5 CYS 25 HA 0.16 0.37 0.90 -0.75 4.58 5.26 1we9A5 CYS 25 HB2 0.35 -0.02 0.14 -0.04 2.97 3.40 1we9A5 CYS 25 HB3 0.33 -0.08 0.16 -0.04 2.97 3.34 1we9A5 ASP 26 H 0.05 0.15 0.18 -0.55 8.40 8.23 1we9A5 ASP 26 HA 0.00 0.25 0.72 -0.75 4.63 4.85 1we9A5 ASP 26 HB2 0.03 0.03 0.06 -0.04 2.71 2.78 1we9A5 ASP 26 HB3 0.01 -0.05 0.08 -0.04 2.70 2.70 1we9A5 LEU 27 H 0.01 -0.01 0.10 -0.55 8.37 7.93 1we9A5 LEU 27 HA -0.00 0.16 0.35 -0.75 4.35 4.10 1we9A5 LEU 27 HB2 0.01 -0.21 0.18 -0.04 1.64 1.58 1we9A5 LEU 27 HB3 0.00 0.12 -0.01 -0.04 1.64 1.71 1we9A5 LEU 27 HG -0.01 -0.02 0.05 -0.04 1.64 1.61 1we9A5 LEU 27 HD13 -0.03 -0.00 -0.00 -0.04 0.93 0.86 1we9A5 LEU 27 HD23 -0.01 0.04 -0.02 -0.04 0.89 0.86 1we9A5 CYS 28 H 0.05 -0.08 -0.06 -0.55 8.50 7.87 1we9A5 CYS 28 HA 0.01 0.18 0.39 -0.75 4.58 4.41 1we9A5 CYS 28 HB2 0.17 -0.17 -0.01 -0.04 2.97 2.92 1we9A5 CYS 28 HB3 0.09 0.10 -0.01 -0.04 2.97 3.12 1we9A5 GLU 29 H -0.00 -0.19 -0.52 -0.55 8.60 7.35 1we9A5 GLU 29 HA -0.10 0.35 0.30 -0.75 4.29 4.09 1we9A5 GLU 29 HB2 -0.07 0.15 -0.45 -0.04 2.09 1.68 1we9A5 GLU 29 HB3 -0.15 0.05 0.34 -0.04 1.99 2.19 1we9A5 GLU 29 HG2 -0.09 0.02 0.10 -0.04 2.34 2.33 1we9A5 GLU 29 HG3 -0.08 -0.01 0.04 -0.04 2.34 2.25 1we9A5 MET 30 H -0.24 -0.15 -0.04 -0.55 8.47 7.50 1we9A5 MET 30 HA -0.72 0.32 0.85 -0.75 4.52 4.21 1we9A5 MET 30 HB2 -0.36 -0.12 -0.04 -0.04 2.15 1.59 1we9A5 MET 30 HB3 -0.65 -0.08 0.02 -0.04 2.03 1.28 1we9A5 MET 30 HG2 -0.24 0.02 0.02 -0.04 2.63 2.39 1we9A5 MET 30 HG3 -0.26 0.19 -0.26 -0.04 2.56 2.20 1we9A5 MET 30 HE3 0.10 -0.00 0.02 -0.04 2.10 2.18 1we9A5 TRP 31 H -0.69 0.20 0.08 -0.55 7.97 7.00 1we9A5 TRP 31 HA -0.17 0.20 0.95 -0.75 4.62 4.85 1we9A5 TRP 31 HB2 0.14 0.02 -0.01 -0.04 3.23 3.33 1we9A5 TRP 31 HB3 -0.15 0.08 -0.02 -0.04 3.23 3.11 1we9A5 TRP 31 HD1 -0.05 -0.12 -0.00 -0.04 7.22 7.01 1we9A5 TRP 31 HE1 -0.03 -0.04 -0.16 -0.04 10.20 9.93 1we9A5 TRP 31 HE3 -0.22 0.02 -0.05 -0.04 7.59 7.30 1we9A5 TRP 31 HZ2 -0.03 -0.02 -0.02 -0.04 7.44 7.34 1we9A5 TRP 31 HZ3 -0.09 0.02 -0.02 -0.04 7.13 7.00 1we9A5 TRP 31 HH2 -0.03 0.02 -0.01 -0.04 7.19 7.13 1we9A5 PHE 32 H -0.02 0.56 0.22 -0.55 8.34 8.56 1we9A5 PHE 32 HA -0.19 0.02 0.93 -0.75 4.62 4.62 1we9A5 PHE 32 HB2 -0.02 0.19 0.07 -0.04 3.15 3.34 1we9A5 PHE 32 HB3 -0.12 -0.13 0.18 -0.04 3.06 2.95 1we9A5 PHE 32 HD2 0.03 -0.03 -0.04 -0.04 7.28 7.21 1we9A5 PHE 32 HE2 0.03 -0.01 0.00 -0.04 7.38 7.36 1we9A5 PHE 32 HZ -0.00 0.04 -0.04 -0.04 7.32 7.27 1we9A5 HIS 33 H -0.22 0.08 0.22 -0.55 8.41 7.94 1we9A5 HIS 33 HA -0.86 0.31 1.03 -0.75 4.63 4.36 1we9A5 HIS 33 HB2 -0.30 -0.15 0.14 -0.04 3.26 2.90 1we9A5 HIS 33 HB3 -0.54 0.07 0.14 -0.04 3.20 2.82 1we9A5 HIS 33 HD2 -2.89 0.19 -0.24 -0.04 6.97 3.98 1we9A5 HIS 33 HE1 -0.10 -0.22 0.11 -0.04 7.75 7.49 1we9A5 GLY 34 H -0.64 0.47 0.22 -0.55 8.43 7.94 1we9A5 GLY 34 HA2 -0.31 0.08 0.29 -0.51 4.01 3.56 1we9A5 GLY 34 HA3 -0.39 0.17 0.27 -0.51 4.01 3.55 1we9A5 LYS 35 H -0.15 0.07 -0.13 -0.55 8.42 7.66 1we9A5 LYS 35 HA -0.02 0.14 0.41 -0.75 4.32 4.09 1we9A5 LYS 35 HB2 -0.04 0.09 -0.01 -0.04 1.87 1.87 1we9A5 LYS 35 HB3 -0.06 0.04 0.08 -0.04 1.79 1.80 1we9A5 LYS 35 HG2 -0.14 -0.14 0.06 -0.04 1.46 1.20 1we9A5 LYS 35 HG3 -0.05 0.04 -0.04 -0.04 1.46 1.36 1we9A5 LYS 35 HD2 -0.07 0.07 -0.02 -0.04 1.69 1.63 1we9A5 LYS 35 HD3 -0.14 0.02 0.02 -0.04 1.68 1.54 1we9A5 LYS 35 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.85 1we9A5 LYS 35 HE3 -0.10 0.07 -0.02 -0.04 2.99 2.90 1we9A5 CYS 36 H -0.06 -0.03 -0.21 -0.55 8.50 7.65 1we9A5 CYS 36 HA -0.04 0.16 0.39 -0.75 4.58 4.33 1we9A5 CYS 36 HB2 -0.08 -0.11 0.18 -0.04 2.97 2.92 1we9A5 CYS 36 HB3 -0.08 0.05 -0.00 -0.04 2.97 2.90 1we9A5 VAL 37 H -0.08 0.51 -0.16 -0.55 8.24 7.96 1we9A5 VAL 37 HA -0.06 0.05 0.41 -0.75 4.13 3.77 1we9A5 VAL 37 HB -0.04 -0.07 0.02 -0.04 2.12 2.00 1we9A5 VAL 37 HG13 -0.09 0.01 -0.20 -0.04 0.97 0.64 1we9A5 VAL 37 HG23 -0.05 -0.02 -0.02 -0.04 0.95 0.82 1we9A5 LYS 38 H -0.05 0.14 -1.07 -0.55 8.42 6.89 1we9A5 LYS 38 HA -0.02 0.05 0.28 -0.75 4.32 3.87 1we9A5 LYS 38 HB2 -0.02 0.17 -0.20 -0.04 1.87 1.78 1we9A5 LYS 38 HB3 -0.02 -0.09 0.22 -0.04 1.79 1.87 1we9A5 LYS 38 HG2 -0.02 0.15 -0.05 -0.04 1.46 1.50 1we9A5 LYS 38 HG3 -0.01 -0.03 -0.05 -0.04 1.46 1.33 1we9A5 LYS 38 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.64 1we9A5 LYS 38 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 1we9A5 LYS 38 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1we9A5 LYS 38 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.95 1we9A5 ILE 39 H 0.00 0.73 -0.02 -0.55 8.25 8.42 1we9A5 ILE 39 HA -0.04 0.13 0.90 -0.75 4.18 4.42 1we9A5 ILE 39 HB 0.08 -0.06 -0.05 -0.04 1.89 1.82 1we9A5 ILE 39 HG12 -0.24 0.01 -0.09 -0.04 1.49 1.13 1we9A5 ILE 39 HG13 -0.28 0.25 -0.56 -0.04 1.21 0.58 1we9A5 ILE 39 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.70 1we9A5 ILE 39 HD13 -0.88 -0.03 -0.15 -0.04 0.88 -0.22 1we9A5 THR 40 H -0.03 0.16 0.10 -0.55 8.28 7.96 1we9A5 THR 40 HA 0.02 0.18 0.43 -0.75 4.39 4.26 1we9A5 THR 40 HB -0.05 -0.03 0.13 -0.04 4.32 4.32 1we9A5 THR 40 HG23 -0.02 0.05 0.03 -0.04 1.22 1.24 1we9A5 PRO 41 HA -0.61 0.12 0.41 -0.51 4.44 3.85 1we9A5 PRO 41 HB2 -0.05 0.08 0.03 -0.04 2.28 2.30 1we9A5 PRO 41 HB3 0.07 0.01 0.14 -0.04 2.02 2.20 1we9A5 PRO 41 HG2 -0.03 0.05 0.05 -0.04 2.03 2.06 1we9A5 PRO 41 HG3 0.02 0.08 0.08 -0.04 2.03 2.18 1we9A5 PRO 41 HD2 -0.02 0.08 0.24 -0.04 3.68 3.94 1we9A5 PRO 41 HD3 0.05 0.20 0.20 -0.04 3.65 4.06 1we9A5 ALA 42 H -0.11 0.02 -0.35 -0.55 8.40 7.41 1we9A5 ALA 42 HA -0.08 0.23 0.69 -0.75 4.34 4.43 1we9A5 ALA 42 HB3 -0.07 0.03 0.02 -0.04 1.41 1.35 1we9A5 ARG 43 H -0.15 -0.01 -0.15 -0.55 8.46 7.60 1we9A5 ARG 43 HA -0.27 0.17 0.52 -0.75 4.34 4.00 1we9A5 ARG 43 HB2 -0.12 0.01 0.08 -0.04 1.90 1.82 1we9A5 ARG 43 HB3 -0.11 -0.02 0.10 -0.04 1.80 1.73 1we9A5 ARG 43 HG2 -0.08 0.00 -0.19 -0.04 1.67 1.35 1we9A5 ARG 43 HG3 -0.11 0.03 0.03 -0.04 1.67 1.58 1we9A5 ARG 43 HD2 -0.06 -0.03 0.03 -0.04 3.22 3.11 1we9A5 ARG 43 HD3 -0.06 0.02 -0.04 -0.04 3.22 3.09 1we9A5 ALA 44 H -0.27 0.40 -0.16 -0.55 8.40 7.83 1we9A5 ALA 44 HA -0.08 0.01 0.33 -0.75 4.34 3.85 1we9A5 ALA 44 HB3 -0.67 0.02 -0.06 -0.04 1.41 0.66 1we9A5 GLU 45 H -0.17 0.08 -0.59 -0.55 8.60 7.37 1we9A5 GLU 45 HA -0.02 0.04 0.27 -0.75 4.29 3.83 1we9A5 GLU 45 HB2 0.11 0.17 0.02 -0.04 2.09 2.34 1we9A5 GLU 45 HB3 0.07 -0.01 -0.04 -0.04 1.99 1.96 1we9A5 GLU 45 HG2 -0.10 0.14 0.11 -0.04 2.34 2.45 1we9A5 GLU 45 HG3 -0.01 -0.05 0.07 -0.04 2.34 2.32 1we9A5 HIS 46 H 0.20 0.18 -0.59 -0.55 8.41 7.65 1we9A5 HIS 46 HA -0.00 0.07 0.54 -0.75 4.63 4.49 1we9A5 HIS 46 HB2 -0.01 0.10 0.09 -0.04 3.26 3.40 1we9A5 HIS 46 HB3 0.00 -0.06 0.02 -0.04 3.20 3.11 1we9A5 HIS 46 HD2 -0.00 -0.03 0.00 -0.04 6.97 6.90 1we9A5 HIS 46 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.65 1we9A5 ILE 47 H 0.08 0.18 -0.06 -0.55 8.25 7.90 1we9A5 ILE 47 HA 0.10 -0.06 0.45 -0.75 4.18 3.91 1we9A5 ILE 47 HB 0.08 0.04 0.10 -0.04 1.89 2.07 1we9A5 ILE 47 HG12 0.10 -0.02 -0.04 -0.04 1.49 1.49 1we9A5 ILE 47 HG13 0.05 0.12 0.00 -0.04 1.21 1.34 1we9A5 ILE 47 HG23 0.19 -0.06 -0.21 -0.04 0.93 0.81 1we9A5 ILE 47 HD13 0.01 -0.03 -0.13 -0.04 0.88 0.69 1we9A5 LYS 48 H 0.09 -0.03 0.17 -0.55 8.42 8.10 1we9A5 LYS 48 HA 0.09 0.28 0.92 -0.75 4.32 4.86 1we9A5 LYS 48 HB2 0.06 -0.01 0.04 -0.04 1.87 1.91 1we9A5 LYS 48 HB3 0.05 0.12 -0.00 -0.04 1.79 1.92 1we9A5 LYS 48 HG2 0.06 -0.12 0.19 -0.04 1.46 1.55 1we9A5 LYS 48 HG3 0.05 0.01 -0.01 -0.04 1.46 1.47 1we9A5 LYS 48 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 1we9A5 LYS 48 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1we9A5 LYS 48 HE2 0.03 0.11 0.03 -0.04 2.99 3.12 1we9A5 LYS 48 HE3 0.04 -0.02 0.07 -0.04 2.99 3.04 1we9A5 GLN 49 H 0.09 0.04 0.08 -0.55 8.47 8.13 1we9A5 GLN 49 HA 0.11 0.28 0.95 -0.75 4.36 4.95 1we9A5 GLN 49 HB2 0.05 -0.04 0.08 -0.04 2.15 2.19 1we9A5 GLN 49 HB3 0.05 0.08 -0.04 -0.04 2.02 2.07 1we9A5 GLN 49 HG2 0.05 -0.06 0.13 -0.04 2.40 2.48 1we9A5 GLN 49 HG3 0.04 -0.01 0.20 -0.04 2.39 2.58 1we9A5 GLN 49 HE21 0.03 -0.01 0.04 -0.04 6.97 6.99 1we9A5 GLN 49 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 1we9A5 TYR 50 H 0.24 0.30 -0.03 -0.55 8.29 8.24 1we9A5 TYR 50 HA 0.06 0.16 0.70 -0.75 4.56 4.72 1we9A5 TYR 50 HB2 0.09 0.03 -0.07 -0.04 3.06 3.06 1we9A5 TYR 50 HB3 0.12 0.01 -0.07 -0.04 2.98 3.00 1we9A5 TYR 50 HD2 0.07 -0.07 -0.26 -0.04 7.15 6.86 1we9A5 TYR 50 HE2 0.01 -0.05 -0.14 -0.04 6.85 6.62 1we9A5 LYS 51 H -0.81 0.23 0.10 -0.55 8.42 7.38 1we9A5 LYS 51 HA -0.15 -0.04 0.79 -0.75 4.32 4.17 1we9A5 LYS 51 HB2 -0.19 0.04 0.10 -0.04 1.87 1.78 1we9A5 LYS 51 HB3 -0.38 0.06 0.22 -0.04 1.79 1.65 1we9A5 LYS 51 HG2 -0.15 0.03 -0.05 -0.04 1.46 1.25 1we9A5 LYS 51 HG3 -0.10 -0.09 0.04 -0.04 1.46 1.28 1we9A5 LYS 51 HD2 -0.12 0.04 0.05 -0.04 1.69 1.61 1we9A5 LYS 51 HD3 -0.08 0.06 -0.04 -0.04 1.68 1.59 1we9A5 LYS 51 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.85 1we9A5 LYS 51 HE3 -0.08 -0.03 0.02 -0.04 2.99 2.86 1we9A5 CYS 52 H 0.04 0.12 0.12 -0.55 8.50 8.24 1we9A5 CYS 52 HA 0.23 0.17 0.26 -0.75 4.58 4.49 1we9A5 CYS 52 HB2 -0.57 0.07 0.09 -0.04 2.97 2.53 1we9A5 CYS 52 HB3 0.27 0.03 0.11 -0.04 2.97 3.34 1we9A5 PRO 53 HA -0.04 0.17 0.40 -0.51 4.44 4.46 1we9A5 PRO 53 HB2 -0.05 0.07 0.03 -0.04 2.28 2.28 1we9A5 PRO 53 HB3 0.01 0.11 0.10 -0.04 2.02 2.20 1we9A5 PRO 53 HG2 -0.17 -0.01 -0.03 -0.04 2.03 1.78 1we9A5 PRO 53 HG3 -0.06 0.16 0.04 -0.04 2.03 2.13 1we9A5 PRO 53 HD2 -0.25 -0.04 0.18 -0.04 3.68 3.53 1we9A5 PRO 53 HD3 0.14 0.24 0.16 -0.04 3.65 4.15 1we9A5 SER 54 H -0.19 -0.08 -0.62 -0.55 8.46 7.03 1we9A5 SER 54 HA -0.08 0.21 0.49 -0.75 4.49 4.35 1we9A5 SER 54 HB2 -0.26 -0.06 -0.00 -0.04 3.95 3.59 1we9A5 SER 54 HB3 -0.06 -0.07 -0.03 -0.04 3.93 3.73 1we9A5 CYS 55 H -0.05 0.01 -0.13 -0.55 8.50 7.78 1we9A5 CYS 55 HA -0.02 0.20 0.61 -0.75 4.58 4.62 1we9A5 CYS 55 HB2 -0.02 0.13 -0.05 -0.04 2.97 2.98 1we9A5 CYS 55 HB3 0.00 -0.05 0.02 -0.04 2.97 2.90 1we9A5 SER 56 H -0.07 0.27 -0.03 -0.55 8.46 8.09 1we9A5 SER 56 HA -0.05 0.02 0.25 -0.75 4.49 3.95 1we9A5 SER 56 HB2 -0.07 -0.02 0.05 -0.04 3.95 3.86 1we9A5 SER 56 HB3 -0.13 0.05 0.07 -0.04 3.93 3.87 1we9A5 ASN 57 H -0.04 -0.09 -1.13 -0.55 8.53 6.72 1we9A5 ASN 57 HA -0.02 0.01 0.42 -0.75 4.76 4.41 1we9A5 ASN 57 HB2 -0.03 0.26 0.08 -0.04 2.88 3.14 1we9A5 ASN 57 HB3 -0.03 -0.06 0.10 -0.04 2.79 2.76 1we9A5 ASN 57 HD21 -0.02 0.00 -0.00 -0.04 7.03 6.97 1we9A5 ASN 57 HD22 -0.01 -0.06 -0.01 -0.04 7.74 7.61 1we9A5 LYS 58 H -0.02 0.12 0.01 -0.55 8.42 7.98 1we9A5 LYS 58 HA -0.01 -0.12 0.36 -0.75 4.32 3.80 1we9A5 LYS 58 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.89 1we9A5 LYS 58 HB3 -0.01 -0.04 0.19 -0.04 1.79 1.89 1we9A5 LYS 58 HG2 -0.02 0.00 0.20 -0.04 1.46 1.60 1we9A5 LYS 58 HG3 -0.01 0.16 -0.17 -0.04 1.46 1.39 1we9A5 LYS 58 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1we9A5 LYS 58 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.63 1we9A5 LYS 58 HE2 -0.01 0.04 0.03 -0.04 2.99 3.02 1we9A5 LYS 58 HE3 -0.01 -0.15 -0.00 -0.04 2.99 2.79 1we9A5 SER 59 H -0.01 -0.05 0.17 -0.55 8.46 8.03 1we9A5 SER 59 HA -0.01 0.13 0.46 -0.75 4.49 4.32 1we9A5 SER 59 HB2 -0.01 -0.08 0.13 -0.04 3.95 3.95 1we9A5 SER 59 HB3 -0.01 -0.02 0.13 -0.04 3.93 4.00 1we9A5 GLY 60 H -0.01 0.04 0.11 -0.55 8.43 8.02 1we9A5 GLY 60 HA2 -0.01 0.18 0.78 -0.51 4.01 4.45 1we9A5 GLY 60 HA3 -0.01 -0.02 0.38 -0.51 4.01 3.85 1we9A5 PRO 61 HA -0.01 0.10 0.41 -0.51 4.44 4.43 1we9A5 PRO 61 HB2 -0.00 0.03 -0.06 -0.04 2.28 2.21 1we9A5 PRO 61 HB3 -0.01 0.04 0.09 -0.04 2.02 2.11 1we9A5 PRO 61 HG2 -0.01 0.01 -0.02 -0.04 2.03 1.97 1we9A5 PRO 61 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 1we9A5 PRO 61 HD2 -0.01 0.02 0.23 -0.04 3.68 3.89 1we9A5 PRO 61 HD3 -0.01 0.15 0.17 -0.04 3.65 3.92 1we9A5 SER 62 H -0.00 0.15 0.09 -0.55 8.46 8.15 1we9A5 SER 62 HA -0.00 0.16 0.67 -0.75 4.49 4.57 1we9A5 SER 62 HB2 -0.00 0.07 0.08 -0.04 3.95 4.06 1we9A5 SER 62 HB3 -0.00 0.00 0.23 -0.04 3.93 4.12 1we9A5 SER 63 H -0.00 0.37 -0.01 -0.55 8.46 8.27 1we9A5 SER 63 HA -0.00 0.21 0.76 -0.75 4.49 4.70 1we9A5 SER 63 HB2 -0.00 -0.00 -0.06 -0.04 3.95 3.84 1we9A5 SER 63 HB3 -0.00 0.03 0.09 -0.04 3.93 4.00 1we9A5 GLY 64 H -0.00 0.16 -0.57 -0.55 8.43 7.47 1we9A5 GLY 64 HA2 -0.00 0.04 0.12 -0.51 4.01 3.66 1we9A5 GLY 64 HA3 -0.00 0.14 0.24 -0.51 4.01 3.88