============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 11 0.840 48.948 27.585 41.892 -99.200 -91.000 PHE 20 1.000 41.578 33.553 43.381 -99.200 -91.000 PHE 22 1.000 47.780 32.862 51.416 -99.200 -91.000 TYR 48 0.840 45.710 31.340 29.553 -99.200 -91.000 PHE 62 1.000 34.207 12.985 18.578 -99.200 -91.000 HIS 76 0.900 45.407 18.945 20.872 -99.200 -91.000 HIS 99 0.900 52.791 21.964 41.757 -99.200 -91.000 HIS 121 0.900 33.855 16.278 36.423 -99.200 -91.000 PHE 142 1.000 16.752 22.471 34.556 -99.200 -91.000 PHE 163 1.000 23.622 28.970 29.545 -99.200 -91.000 TYR 165 0.840 22.254 25.036 34.203 -99.200 -91.000 TYR 172 0.840 23.363 26.296 24.276 -99.200 -91.000 PHE 179 1.000 21.100 28.604 18.102 -99.200 -91.000 TYR 207 0.840 38.377 37.687 42.504 -99.200 -91.000 TYR 218 0.840 36.529 39.177 19.939 -99.200 -91.000 PHE 225 1.000 35.240 42.287 23.279 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jwbB1 ALA 2 HA 0.00 -0.09 0.18 -0.75 4.34 3.68 1jwbB1 ALA 2 HB3 0.00 -0.01 -0.02 -0.04 1.41 1.34 1jwbB1 GLU 3 H 0.01 0.15 0.11 -0.55 8.60 8.32 1jwbB1 GLU 3 HA 0.00 0.18 0.84 -0.75 4.29 4.56 1jwbB1 GLU 3 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 1jwbB1 GLU 3 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.96 1jwbB1 GLU 3 HG2 0.00 -0.02 -0.54 -0.04 2.34 1.73 1jwbB1 GLU 3 HG3 -0.02 0.02 -0.04 -0.04 2.34 2.25 1jwbB1 LEU 4 H 0.03 0.16 0.12 -0.55 8.37 8.13 1jwbB1 LEU 4 HA 0.05 0.15 0.77 -0.75 4.35 4.57 1jwbB1 LEU 4 HB2 0.11 -0.04 0.08 -0.04 1.64 1.75 1jwbB1 LEU 4 HB3 0.12 -0.04 -0.01 -0.04 1.64 1.67 1jwbB1 LEU 4 HG 0.09 -0.01 -0.18 -0.04 1.64 1.49 1jwbB1 LEU 4 HD13 0.23 -0.00 -0.05 -0.04 0.93 1.07 1jwbB1 LEU 4 HD23 0.13 0.04 -0.20 -0.04 0.89 0.82 1jwbB1 SER 5 H -0.01 0.16 0.15 -0.55 8.46 8.22 1jwbB1 SER 5 HA -0.00 0.20 0.70 -0.75 4.49 4.63 1jwbB1 SER 5 HB2 -0.01 -0.04 0.20 -0.04 3.95 4.05 1jwbB1 SER 5 HB3 -0.01 0.18 0.15 -0.04 3.93 4.21 1jwbB1 ASP 6 H -0.01 0.19 0.18 -0.55 8.40 8.22 1jwbB1 ASP 6 HA 0.01 0.15 0.35 -0.75 4.63 4.38 1jwbB1 ASP 6 HB2 -0.00 -0.03 0.14 -0.04 2.71 2.78 1jwbB1 ASP 6 HB3 -0.00 0.05 0.02 -0.04 2.70 2.72 1jwbB1 GLN 7 H -0.03 0.07 -0.10 -0.55 8.47 7.86 1jwbB1 GLN 7 HA -0.04 0.12 0.41 -0.75 4.36 4.10 1jwbB1 GLN 7 HB2 -0.04 -0.01 0.07 -0.04 2.15 2.14 1jwbB1 GLN 7 HB3 -0.01 0.10 0.03 -0.04 2.02 2.10 1jwbB1 GLN 7 HG2 0.02 0.08 0.03 -0.04 2.40 2.48 1jwbB1 GLN 7 HG3 -0.00 0.03 0.00 -0.04 2.39 2.38 1jwbB1 GLN 7 HE21 0.00 0.01 0.03 -0.04 6.97 6.97 1jwbB1 GLN 7 HE22 0.00 0.05 0.00 -0.04 7.69 7.71 1jwbB1 GLU 8 H -0.14 -0.03 -0.37 -0.55 8.60 7.52 1jwbB1 GLU 8 HA -0.51 0.14 0.48 -0.75 4.29 3.64 1jwbB1 GLU 8 HB2 -0.06 -0.10 0.13 -0.04 2.09 2.02 1jwbB1 GLU 8 HB3 0.08 0.11 -0.04 -0.04 1.99 2.11 1jwbB1 GLU 8 HG2 -0.41 0.12 0.03 -0.04 2.34 2.04 1jwbB1 GLU 8 HG3 -0.54 -0.10 0.02 -0.04 2.34 1.68 1jwbB1 MET 9 H 0.01 0.51 -0.19 -0.55 8.47 8.25 1jwbB1 MET 9 HA 0.14 0.05 0.33 -0.75 4.52 4.29 1jwbB1 MET 9 HB2 0.08 0.06 0.10 -0.04 2.15 2.35 1jwbB1 MET 9 HB3 0.18 -0.03 -0.03 -0.04 2.03 2.11 1jwbB1 MET 9 HG2 0.33 -0.02 -0.01 -0.04 2.63 2.89 1jwbB1 MET 9 HG3 0.13 0.09 -0.06 -0.04 2.56 2.67 1jwbB1 MET 9 HE3 0.02 0.01 -0.19 -0.04 2.10 1.89 1jwbB1 LEU 10 H -0.02 0.37 -0.29 -0.55 8.37 7.88 1jwbB1 LEU 10 HA 0.00 0.03 0.54 -0.75 4.35 4.17 1jwbB1 LEU 10 HB2 -0.04 0.12 0.15 -0.04 1.64 1.82 1jwbB1 LEU 10 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.55 1jwbB1 LEU 10 HG 0.00 0.10 0.07 -0.04 1.64 1.77 1jwbB1 LEU 10 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.82 1jwbB1 LEU 10 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 1jwbB1 ARG 11 H -0.17 0.50 -0.05 -0.55 8.46 8.19 1jwbB1 ARG 11 HA -0.10 -0.02 0.44 -0.75 4.34 3.91 1jwbB1 ARG 11 HB2 -0.28 0.03 0.21 -0.04 1.90 1.82 1jwbB1 ARG 11 HB3 -0.85 0.10 0.18 -0.04 1.80 1.18 1jwbB1 ARG 11 HG2 -0.23 0.06 -0.03 -0.04 1.67 1.43 1jwbB1 ARG 11 HG3 -0.11 -0.06 0.09 -0.04 1.67 1.55 1jwbB1 ARG 11 HD2 -0.11 -0.09 0.01 -0.04 3.22 2.98 1jwbB1 ARG 11 HD3 -0.50 0.04 -0.01 -0.04 3.22 2.71 1jwbB1 TYR 12 H -0.11 0.59 -0.29 -0.55 8.29 7.93 1jwbB1 TYR 12 HA -0.00 0.20 0.54 -0.75 4.56 4.55 1jwbB1 TYR 12 HB2 0.01 -0.01 0.03 -0.04 3.06 3.05 1jwbB1 TYR 12 HB3 0.02 -0.07 0.15 -0.04 2.98 3.03 1jwbB1 TYR 12 HD2 0.01 -0.04 -0.16 -0.04 7.15 6.92 1jwbB1 TYR 12 HE2 0.01 0.06 -0.12 -0.04 6.85 6.76 1jwbB1 ASN 13 H 0.03 0.47 -0.62 -0.55 8.53 7.86 1jwbB1 ASN 13 HA -0.00 -0.01 0.29 -0.75 4.76 4.29 1jwbB1 ASN 13 HB2 0.01 0.12 0.23 -0.04 2.88 3.20 1jwbB1 ASN 13 HB3 0.00 0.02 0.12 -0.04 2.79 2.89 1jwbB1 ASN 13 HD21 -0.00 -0.05 -0.09 -0.04 7.03 6.85 1jwbB1 ASN 13 HD22 -0.00 0.02 -0.10 -0.04 7.74 7.61 1jwbB1 ARG 14 H 0.01 0.23 -0.19 -0.55 8.46 7.96 1jwbB1 ARG 14 HA -0.03 0.04 0.41 -0.75 4.34 4.01 1jwbB1 ARG 14 HB2 -0.01 0.07 0.02 -0.04 1.90 1.94 1jwbB1 ARG 14 HB3 -0.03 -0.01 0.04 -0.04 1.80 1.76 1jwbB1 ARG 14 HG2 -0.00 0.01 0.03 -0.04 1.67 1.67 1jwbB1 ARG 14 HG3 -0.00 0.01 0.01 -0.04 1.67 1.65 1jwbB1 ARG 14 HD2 -0.01 -0.00 -0.06 -0.04 3.22 3.10 1jwbB1 ARG 14 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1jwbB1 GLN 15 H -0.02 0.41 -0.26 -0.55 8.47 8.05 1jwbB1 GLN 15 HA -0.23 0.08 0.76 -0.75 4.36 4.22 1jwbB1 GLN 15 HB2 -0.06 0.14 0.12 -0.04 2.15 2.31 1jwbB1 GLN 15 HB3 -0.36 0.00 -0.07 -0.04 2.02 1.55 1jwbB1 GLN 15 HG2 -0.39 -0.05 -0.02 -0.04 2.40 1.90 1jwbB1 GLN 15 HG3 -0.14 -0.09 -0.12 -0.04 2.39 2.01 1jwbB1 GLN 15 HE21 -0.13 0.38 0.14 -0.04 6.97 7.32 1jwbB1 GLN 15 HE22 -0.12 -0.06 0.01 -0.04 7.69 7.47 1jwbB1 ILE 16 H -0.02 0.51 0.02 -0.55 8.25 8.21 1jwbB1 ILE 16 HA -0.02 0.07 0.19 -0.75 4.18 3.66 1jwbB1 ILE 16 HB -0.15 0.09 0.08 -0.04 1.89 1.87 1jwbB1 ILE 16 HG12 -0.20 -0.05 -0.12 -0.04 1.49 1.08 1jwbB1 ILE 16 HG13 0.02 0.09 -0.03 -0.04 1.21 1.24 1jwbB1 ILE 16 HG23 -0.87 -0.06 -0.19 -0.04 0.93 -0.23 1jwbB1 ILE 16 HD13 0.05 0.01 -0.10 -0.04 0.88 0.80 1jwbB1 ILE 17 H -0.07 0.49 -0.30 -0.55 8.25 7.81 1jwbB1 ILE 17 HA -0.09 0.11 0.61 -0.75 4.18 4.05 1jwbB1 ILE 17 HB -0.03 -0.07 0.12 -0.04 1.89 1.87 1jwbB1 ILE 17 HG12 -0.04 0.14 -0.12 -0.04 1.49 1.43 1jwbB1 ILE 17 HG13 -0.03 -0.07 -0.20 -0.04 1.21 0.87 1jwbB1 ILE 17 HG23 -0.05 0.05 -0.00 -0.04 0.93 0.88 1jwbB1 ILE 17 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.73 1jwbB1 LEU 18 H -0.05 0.55 -0.46 -0.55 8.37 7.86 1jwbB1 LEU 18 HA 0.00 0.02 0.64 -0.75 4.35 4.26 1jwbB1 LEU 18 HB2 -0.11 0.08 0.07 -0.04 1.64 1.63 1jwbB1 LEU 18 HB3 0.06 -0.12 -0.06 -0.04 1.64 1.49 1jwbB1 LEU 18 HG -0.11 0.21 0.14 -0.04 1.64 1.84 1jwbB1 LEU 18 HD13 -0.26 -0.01 0.03 -0.04 0.93 0.65 1jwbB1 LEU 18 HD23 -0.01 -0.03 0.03 -0.04 0.89 0.84 1jwbB1 ARG 19 H 0.07 0.09 0.14 -0.55 8.46 8.21 1jwbB1 ARG 19 HA 0.04 0.09 0.15 -0.75 4.34 3.88 1jwbB1 ARG 19 HB2 0.07 -0.01 0.20 -0.04 1.90 2.12 1jwbB1 ARG 19 HB3 0.11 -0.07 0.17 -0.04 1.80 1.96 1jwbB1 ARG 19 HG2 0.05 0.01 -0.03 -0.04 1.67 1.66 1jwbB1 ARG 19 HG3 0.03 0.03 0.04 -0.04 1.67 1.73 1jwbB1 ARG 19 HD2 0.02 -0.00 0.02 -0.04 3.22 3.22 1jwbB1 ARG 19 HD3 0.03 0.00 0.06 -0.04 3.22 3.27 1jwbB1 GLY 20 H 0.29 0.07 0.02 -0.55 8.43 8.27 1jwbB1 GLY 20 HA2 0.09 0.15 0.59 -0.51 4.01 4.33 1jwbB1 GLY 20 HA3 0.23 -0.02 0.40 -0.51 4.01 4.11 1jwbB1 PHE 21 H 0.03 0.53 -0.65 -0.55 8.34 7.69 1jwbB1 PHE 21 HA -0.39 0.17 0.82 -0.75 4.62 4.46 1jwbB1 PHE 21 HB2 -0.91 -0.16 -0.16 -0.04 3.15 1.88 1jwbB1 PHE 21 HB3 -0.32 0.13 0.13 -0.04 3.06 2.96 1jwbB1 PHE 21 HD2 -0.69 0.03 -0.21 -0.04 7.28 6.37 1jwbB1 PHE 21 HE2 -0.17 0.02 -0.21 -0.04 7.38 6.98 1jwbB1 PHE 21 HZ -0.14 0.09 -0.25 -0.04 7.32 6.97 1jwbB1 ASP 22 H 0.03 0.39 0.19 -0.55 8.40 8.47 1jwbB1 ASP 22 HA -0.21 0.36 0.50 -0.75 4.63 4.52 1jwbB1 ASP 22 HB2 -0.05 0.09 -0.61 -0.04 2.71 2.09 1jwbB1 ASP 22 HB3 -0.06 -0.08 0.02 -0.04 2.70 2.54 1jwbB1 PHE 23 H -0.16 0.14 0.21 -0.55 8.34 7.98 1jwbB1 PHE 23 HA -0.03 0.07 0.57 -0.75 4.62 4.47 1jwbB1 PHE 23 HB2 -0.04 -0.01 0.14 -0.04 3.15 3.21 1jwbB1 PHE 23 HB3 -0.03 0.04 0.05 -0.04 3.06 3.08 1jwbB1 PHE 23 HD2 0.00 0.00 0.08 -0.04 7.28 7.32 1jwbB1 PHE 23 HE2 0.01 -0.00 0.01 -0.04 7.38 7.36 1jwbB1 PHE 23 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1jwbB1 ASP 24 H 0.03 0.09 -0.06 -0.55 8.40 7.91 1jwbB1 ASP 24 HA -0.04 0.06 0.40 -0.75 4.63 4.30 1jwbB1 ASP 24 HB2 -0.09 0.07 0.10 -0.04 2.71 2.74 1jwbB1 ASP 24 HB3 -0.09 0.10 -0.06 -0.04 2.70 2.60 1jwbB1 GLY 25 H -0.42 0.53 -0.20 -0.55 8.43 7.79 1jwbB1 GLY 25 HA2 -0.59 0.10 0.51 -0.51 4.01 3.53 1jwbB1 GLY 25 HA3 -1.71 0.06 0.23 -0.51 4.01 2.08 1jwbB1 GLN 26 H -0.34 0.43 -0.25 -0.55 8.47 7.77 1jwbB1 GLN 26 HA 0.03 0.06 0.30 -0.75 4.36 4.00 1jwbB1 GLN 26 HB2 0.06 -0.01 0.03 -0.04 2.15 2.19 1jwbB1 GLN 26 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1jwbB1 GLN 26 HG2 0.08 -0.09 -0.06 -0.04 2.40 2.29 1jwbB1 GLN 26 HG3 -0.11 -0.01 -0.15 -0.04 2.39 2.09 1jwbB1 GLN 26 HE21 -0.64 0.58 0.20 -0.04 6.97 7.07 1jwbB1 GLN 26 HE22 -0.82 -0.07 0.03 -0.04 7.69 6.79 1jwbB1 GLU 27 H -0.07 0.70 -0.08 -0.55 8.60 8.61 1jwbB1 GLU 27 HA -0.01 -0.07 0.26 -0.75 4.29 3.72 1jwbB1 GLU 27 HB2 -0.03 0.02 0.15 -0.04 2.09 2.19 1jwbB1 GLU 27 HB3 -0.02 0.10 -0.04 -0.04 1.99 1.99 1jwbB1 GLU 27 HG2 0.02 -0.01 -0.31 -0.04 2.34 2.00 1jwbB1 GLU 27 HG3 0.06 -0.13 -0.05 -0.04 2.34 2.18 1jwbB1 ALA 28 H -0.13 0.60 -0.25 -0.55 8.40 8.07 1jwbB1 ALA 28 HA -0.04 -0.01 0.43 -0.75 4.34 3.97 1jwbB1 ALA 28 HB3 -0.10 0.06 0.09 -0.04 1.41 1.42 1jwbB1 LEU 29 H -0.07 0.54 -0.17 -0.55 8.37 8.12 1jwbB1 LEU 29 HA 0.01 -0.07 0.43 -0.75 4.35 3.97 1jwbB1 LEU 29 HB2 -0.06 0.22 0.01 -0.04 1.64 1.77 1jwbB1 LEU 29 HB3 -0.02 -0.13 -0.34 -0.04 1.64 1.10 1jwbB1 LEU 29 HG 0.13 0.25 -0.00 -0.04 1.64 1.97 1jwbB1 LEU 29 HD13 0.07 -0.03 -0.16 -0.04 0.93 0.77 1jwbB1 LEU 29 HD23 0.09 -0.04 -0.10 -0.04 0.89 0.80 1jwbB1 LYS 30 H -0.04 0.48 -0.16 -0.55 8.42 8.14 1jwbB1 LYS 30 HA 0.00 0.12 0.44 -0.75 4.32 4.13 1jwbB1 LYS 30 HB2 -0.00 -0.04 0.07 -0.04 1.87 1.86 1jwbB1 LYS 30 HB3 0.00 0.09 0.14 -0.04 1.79 1.98 1jwbB1 LYS 30 HG2 0.03 -0.00 -0.15 -0.04 1.46 1.29 1jwbB1 LYS 30 HG3 0.05 0.00 0.10 -0.04 1.46 1.57 1jwbB1 LYS 30 HD2 0.08 -0.08 -0.02 -0.04 1.69 1.62 1jwbB1 LYS 30 HD3 0.04 -0.02 -0.15 -0.04 1.68 1.51 1jwbB1 LYS 30 HE2 0.04 -0.03 0.04 -0.04 2.99 2.99 1jwbB1 LYS 30 HE3 0.06 0.02 0.06 -0.04 2.99 3.09 1jwbB1 ASP 31 H -0.01 0.50 -0.25 -0.55 8.40 8.09 1jwbB1 ASP 31 HA 0.01 0.02 0.64 -0.75 4.63 4.55 1jwbB1 ASP 31 HB2 -0.01 0.14 0.11 -0.04 2.71 2.91 1jwbB1 ASP 31 HB3 -0.00 -0.11 0.12 -0.04 2.70 2.66 1jwbB1 SER 32 H 0.01 0.44 -0.25 -0.55 8.46 8.11 1jwbB1 SER 32 HA 0.02 0.06 0.74 -0.75 4.49 4.56 1jwbB1 SER 32 HB2 0.03 0.00 0.11 -0.04 3.95 4.05 1jwbB1 SER 32 HB3 0.04 -0.14 -0.06 -0.04 3.93 3.74 1jwbB1 ARG 33 H 0.05 0.16 0.21 -0.55 8.46 8.32 1jwbB1 ARG 33 HA 0.08 0.30 0.93 -0.75 4.34 4.90 1jwbB1 ARG 33 HB2 -0.01 -0.18 0.34 -0.04 1.90 2.01 1jwbB1 ARG 33 HB3 -0.05 0.01 0.07 -0.04 1.80 1.80 1jwbB1 ARG 33 HG2 -0.01 0.07 -0.18 -0.04 1.67 1.51 1jwbB1 ARG 33 HG3 -0.01 0.05 -0.08 -0.04 1.67 1.59 1jwbB1 ARG 33 HD2 -0.09 0.04 0.04 -0.04 3.22 3.17 1jwbB1 ARG 33 HD3 -0.16 0.02 0.05 -0.04 3.22 3.09 1jwbB1 VAL 34 H 0.13 0.81 0.34 -0.55 8.24 8.97 1jwbB1 VAL 34 HA 0.11 0.26 1.20 -0.75 4.13 4.95 1jwbB1 VAL 34 HB 0.06 0.02 0.05 -0.04 2.12 2.21 1jwbB1 VAL 34 HG13 0.03 -0.03 -0.33 -0.04 0.97 0.59 1jwbB1 VAL 34 HG23 0.06 -0.00 -0.21 -0.04 0.95 0.75 1jwbB1 LEU 35 H -0.06 0.71 0.40 -0.55 8.37 8.87 1jwbB1 LEU 35 HA -0.26 0.18 1.01 -0.75 4.35 4.53 1jwbB1 LEU 35 HB2 -1.24 0.09 -0.03 -0.04 1.64 0.42 1jwbB1 LEU 35 HB3 -0.27 0.06 0.20 -0.04 1.64 1.59 1jwbB1 LEU 35 HG -0.12 -0.12 -0.34 -0.04 1.64 1.02 1jwbB1 LEU 35 HD13 -0.18 0.03 -0.15 -0.04 0.93 0.58 1jwbB1 LEU 35 HD23 -0.11 -0.01 -0.17 -0.04 0.89 0.56 1jwbB1 ILE 36 H -0.06 0.82 0.34 -0.55 8.25 8.81 1jwbB1 ILE 36 HA -0.01 0.10 0.95 -0.75 4.18 4.46 1jwbB1 ILE 36 HB -0.01 -0.06 0.14 -0.04 1.89 1.92 1jwbB1 ILE 36 HG12 0.01 0.02 -0.20 -0.04 1.49 1.27 1jwbB1 ILE 36 HG13 -0.00 0.11 -0.13 -0.04 1.21 1.15 1jwbB1 ILE 36 HG23 0.00 -0.00 -0.15 -0.04 0.93 0.74 1jwbB1 ILE 36 HD13 0.01 0.00 -0.11 -0.04 0.88 0.74 1jwbB1 VAL 37 H -0.01 0.67 0.29 -0.55 8.24 8.64 1jwbB1 VAL 37 HA 0.00 0.18 0.93 -0.75 4.13 4.49 1jwbB1 VAL 37 HB 0.01 -0.10 0.28 -0.04 2.12 2.26 1jwbB1 VAL 37 HG13 0.03 -0.03 -0.05 -0.04 0.97 0.88 1jwbB1 VAL 37 HG23 -0.02 0.05 -0.09 -0.04 0.95 0.85 1jwbB1 GLY 38 H 0.01 0.74 0.28 -0.55 8.43 8.91 1jwbB1 GLY 38 HA2 -0.01 -0.12 0.43 -0.51 4.01 3.80 1jwbB1 GLY 38 HA3 0.01 0.26 0.63 -0.51 4.01 4.40 1jwbB1 LEU 39 H -0.01 0.11 -0.03 -0.55 8.37 7.89 1jwbB1 LEU 39 HA 0.01 0.21 0.74 -0.75 4.35 4.56 1jwbB1 LEU 39 HB2 0.03 -0.12 -0.12 -0.04 1.64 1.39 1jwbB1 LEU 39 HB3 0.10 0.07 0.02 -0.04 1.64 1.79 1jwbB1 LEU 39 HG 0.03 0.02 -0.18 -0.04 1.64 1.47 1jwbB1 LEU 39 HD13 -0.01 0.01 -0.21 -0.04 0.93 0.69 1jwbB1 LEU 39 HD23 0.00 0.03 -0.42 -0.04 0.89 0.46 1jwbB1 GLY 40 H 0.01 0.13 -0.59 -0.55 8.43 7.44 1jwbB1 GLY 40 HA2 0.08 0.23 0.72 -0.51 4.01 4.53 1jwbB1 GLY 40 HA3 0.02 0.01 0.33 -0.51 4.01 3.85 1jwbB1 GLY 41 H 0.02 0.17 0.09 -0.55 8.43 8.16 1jwbB1 GLY 41 HA2 0.00 0.13 0.14 -0.51 4.01 3.78 1jwbB1 GLY 41 HA3 0.02 0.09 0.26 -0.51 4.01 3.87 1jwbB1 LEU 42 H 0.02 0.12 -0.03 -0.55 8.37 7.94 1jwbB1 LEU 42 HA 0.03 0.14 0.48 -0.75 4.35 4.24 1jwbB1 LEU 42 HB2 0.02 0.06 0.10 -0.04 1.64 1.78 1jwbB1 LEU 42 HB3 0.03 0.08 -0.04 -0.04 1.64 1.67 1jwbB1 LEU 42 HG 0.03 -0.10 -0.01 -0.04 1.64 1.53 1jwbB1 LEU 42 HD13 0.03 0.00 -0.20 -0.04 0.93 0.73 1jwbB1 LEU 42 HD23 0.04 0.03 -0.11 -0.04 0.89 0.80 1jwbB1 GLY 43 H 0.01 -0.02 -0.35 -0.55 8.43 7.53 1jwbB1 GLY 43 HA2 0.01 0.07 0.35 -0.51 4.01 3.92 1jwbB1 GLY 43 HA3 -0.00 0.28 0.38 -0.51 4.01 4.16 1jwbB1 CYS 44 H -0.04 0.59 -0.29 -0.55 8.50 8.22 1jwbB1 CYS 44 HA -0.10 0.07 0.38 -0.75 4.58 4.17 1jwbB1 CYS 44 HB2 -0.09 0.11 0.07 -0.04 2.97 3.02 1jwbB1 CYS 44 HB3 -0.14 -0.10 -0.09 -0.04 2.97 2.60 1jwbB1 ALA 45 H -0.01 0.46 -0.22 -0.55 8.40 8.08 1jwbB1 ALA 45 HA -0.01 0.02 0.23 -0.75 4.34 3.84 1jwbB1 ALA 45 HB3 0.05 -0.01 0.06 -0.04 1.41 1.47 1jwbB1 ALA 46 H 0.02 0.58 -0.19 -0.55 8.40 8.27 1jwbB1 ALA 46 HA 0.11 0.13 0.13 -0.75 4.34 3.96 1jwbB1 ALA 46 HB3 0.04 -0.03 0.06 -0.04 1.41 1.44 1jwbB1 SER 47 H -0.01 0.67 -0.10 -0.55 8.46 8.47 1jwbB1 SER 47 HA 0.01 0.02 0.22 -0.75 4.49 3.98 1jwbB1 SER 47 HB2 -0.01 -0.02 -0.03 -0.04 3.95 3.85 1jwbB1 SER 47 HB3 -0.01 -0.05 0.05 -0.04 3.93 3.88 1jwbB1 GLN 48 H -0.10 0.45 -0.36 -0.55 8.47 7.91 1jwbB1 GLN 48 HA -0.14 0.06 0.34 -0.75 4.36 3.87 1jwbB1 GLN 48 HB2 -0.27 -0.02 0.03 -0.04 2.15 1.85 1jwbB1 GLN 48 HB3 -0.21 0.11 0.07 -0.04 2.02 1.95 1jwbB1 GLN 48 HG2 -0.56 0.23 0.03 -0.04 2.40 2.06 1jwbB1 GLN 48 HG3 -1.23 -0.02 -0.30 -0.04 2.39 0.81 1jwbB1 GLN 48 HE21 -0.15 -0.05 -0.06 -0.04 6.97 6.66 1jwbB1 GLN 48 HE22 -0.54 0.02 -0.09 -0.04 7.69 7.04 1jwbB1 TYR 49 H -0.10 0.30 -0.27 -0.55 8.29 7.68 1jwbB1 TYR 49 HA 0.01 0.09 0.75 -0.75 4.56 4.65 1jwbB1 TYR 49 HB2 -0.01 0.07 0.05 -0.04 3.06 3.14 1jwbB1 TYR 49 HB3 -0.01 -0.00 -0.02 -0.04 2.98 2.90 1jwbB1 TYR 49 HD2 -0.01 0.09 0.00 -0.04 7.15 7.19 1jwbB1 TYR 49 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 1jwbB1 LEU 50 H 0.07 0.52 -0.03 -0.55 8.37 8.38 1jwbB1 LEU 50 HA 0.06 0.06 0.54 -0.75 4.35 4.26 1jwbB1 LEU 50 HB2 0.03 -0.00 0.07 -0.04 1.64 1.69 1jwbB1 LEU 50 HB3 0.04 0.02 -0.08 -0.04 1.64 1.57 1jwbB1 LEU 50 HG 0.06 0.13 -0.00 -0.04 1.64 1.79 1jwbB1 LEU 50 HD13 0.03 -0.03 -0.17 -0.04 0.93 0.72 1jwbB1 LEU 50 HD23 0.05 0.01 -0.02 -0.04 0.89 0.89 1jwbB1 ALA 51 H 0.01 0.68 -0.17 -0.55 8.40 8.37 1jwbB1 ALA 51 HA 0.04 0.11 0.38 -0.75 4.34 4.12 1jwbB1 ALA 51 HB3 0.00 0.02 0.03 -0.04 1.41 1.43 1jwbB1 SER 52 H 0.01 0.51 -0.07 -0.55 8.46 8.37 1jwbB1 SER 52 HA 0.10 0.10 0.31 -0.75 4.49 4.24 1jwbB1 SER 52 HB2 0.09 -0.03 0.03 -0.04 3.95 3.99 1jwbB1 SER 52 HB3 0.00 0.06 0.13 -0.04 3.93 4.08 1jwbB1 ALA 53 H 0.09 0.46 -0.42 -0.55 8.40 7.99 1jwbB1 ALA 53 HA 0.04 -0.02 0.44 -0.75 4.34 4.05 1jwbB1 ALA 53 HB3 0.02 -0.02 0.07 -0.04 1.41 1.43 1jwbB1 GLY 54 H 0.05 0.36 -0.47 -0.55 8.43 7.83 1jwbB1 GLY 54 HA2 0.09 0.03 0.08 -0.51 4.01 3.70 1jwbB1 GLY 54 HA3 -0.50 0.07 0.58 -0.51 4.01 3.65 1jwbB1 VAL 55 H 0.01 0.40 -0.01 -0.55 8.24 8.09 1jwbB1 VAL 55 HA 0.01 0.16 0.42 -0.75 4.13 3.96 1jwbB1 VAL 55 HB 0.03 -0.07 -0.08 -0.04 2.12 1.96 1jwbB1 VAL 55 HG13 0.04 -0.02 -0.20 -0.04 0.97 0.75 1jwbB1 VAL 55 HG23 0.03 -0.00 -0.03 -0.04 0.95 0.90 1jwbB1 GLY 56 H 0.02 0.61 0.28 -0.55 8.43 8.79 1jwbB1 GLY 56 HA2 0.06 -0.08 0.16 -0.51 4.01 3.63 1jwbB1 GLY 56 HA3 0.04 0.45 0.52 -0.51 4.01 4.50 1jwbB1 ASN 57 H 0.05 0.31 -0.08 -0.55 8.53 8.26 1jwbB1 ASN 57 HA 0.05 0.31 1.10 -0.75 4.76 5.47 1jwbB1 ASN 57 HB2 0.05 -0.01 0.27 -0.04 2.88 3.15 1jwbB1 ASN 57 HB3 0.05 -0.11 0.00 -0.04 2.79 2.69 1jwbB1 ASN 57 HD21 0.02 -0.03 -0.09 -0.04 7.03 6.88 1jwbB1 ASN 57 HD22 0.03 0.42 -0.18 -0.04 7.74 7.96 1jwbB1 LEU 58 H 0.05 0.67 0.36 -0.55 8.37 8.91 1jwbB1 LEU 58 HA 0.07 0.27 1.07 -0.75 4.35 5.00 1jwbB1 LEU 58 HB2 0.03 -0.05 0.04 -0.04 1.64 1.61 1jwbB1 LEU 58 HB3 0.03 -0.09 -0.09 -0.04 1.64 1.45 1jwbB1 LEU 58 HG 0.04 0.18 -0.32 -0.04 1.64 1.49 1jwbB1 LEU 58 HD13 0.02 -0.04 -0.16 -0.04 0.93 0.72 1jwbB1 LEU 58 HD23 0.04 0.01 -0.19 -0.04 0.89 0.71 1jwbB1 THR 59 H 0.04 0.72 0.42 -0.55 8.28 8.90 1jwbB1 THR 59 HA 0.06 0.24 1.09 -0.75 4.39 5.03 1jwbB1 THR 59 HB -0.10 -0.09 0.15 -0.04 4.32 4.24 1jwbB1 THR 59 HG23 0.05 -0.01 -0.15 -0.04 1.22 1.07 1jwbB1 LEU 60 H 0.02 0.74 0.31 -0.55 8.37 8.89 1jwbB1 LEU 60 HA -0.00 0.21 0.82 -0.75 4.35 4.63 1jwbB1 LEU 60 HB2 0.02 -0.11 0.10 -0.04 1.64 1.61 1jwbB1 LEU 60 HB3 0.01 -0.08 -0.03 -0.04 1.64 1.49 1jwbB1 LEU 60 HG 0.02 0.07 -0.27 -0.04 1.64 1.42 1jwbB1 LEU 60 HD13 0.02 0.02 -0.17 -0.04 0.93 0.75 1jwbB1 LEU 60 HD23 0.01 0.02 -0.29 -0.04 0.89 0.59 1jwbB1 LEU 61 H -0.00 0.58 0.34 -0.55 8.37 8.73 1jwbB1 LEU 61 HA 0.02 0.38 1.18 -0.75 4.35 5.18 1jwbB1 LEU 61 HB2 -0.00 0.09 -0.14 -0.04 1.64 1.55 1jwbB1 LEU 61 HB3 -0.00 -0.01 0.12 -0.04 1.64 1.71 1jwbB1 LEU 61 HG 0.05 -0.13 -0.25 -0.04 1.64 1.27 1jwbB1 LEU 61 HD13 0.04 0.05 -0.01 -0.04 0.93 0.97 1jwbB1 LEU 61 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 1jwbB1 ASP 62 H 0.02 0.77 0.45 -0.55 8.40 9.09 1jwbB1 ASP 62 HA -0.01 0.03 0.69 -0.75 4.63 4.59 1jwbB1 ASP 62 HB2 -0.04 0.02 -0.27 -0.04 2.71 2.38 1jwbB1 ASP 62 HB3 -0.08 0.03 -0.03 -0.04 2.70 2.57 1jwbB1 PHE 63 H -0.35 0.08 0.21 -0.55 8.34 7.73 1jwbB1 PHE 63 HA 0.00 0.19 0.62 -0.75 4.62 4.68 1jwbB1 PHE 63 HB2 0.00 0.04 -0.06 -0.04 3.15 3.10 1jwbB1 PHE 63 HB3 0.00 0.08 -0.33 -0.04 3.06 2.77 1jwbB1 PHE 63 HD2 0.00 0.02 -0.12 -0.04 7.28 7.14 1jwbB1 PHE 63 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.33 1jwbB1 PHE 63 HZ 0.01 0.02 -0.00 -0.04 7.32 7.30 1jwbB1 ASP 64 H -0.57 -0.08 0.01 -0.55 8.40 7.21 1jwbB1 ASP 64 HA -0.18 0.25 0.60 -0.75 4.63 4.54 1jwbB1 ASP 64 HB2 -1.39 -0.05 0.03 -0.04 2.71 1.25 1jwbB1 ASP 64 HB3 -0.49 -0.06 0.06 -0.04 2.70 2.17 1jwbB1 THR 65 H -0.09 0.16 0.16 -0.55 8.28 7.97 1jwbB1 THR 65 HA -0.11 0.08 0.91 -0.75 4.39 4.52 1jwbB1 THR 65 HB -0.06 0.12 -0.23 -0.04 4.32 4.11 1jwbB1 THR 65 HG23 -0.02 0.00 -0.14 -0.04 1.22 1.03 1jwbB1 VAL 66 H -0.15 0.87 0.19 -0.55 8.24 8.60 1jwbB1 VAL 66 HA -0.21 -0.01 0.52 -0.75 4.13 3.69 1jwbB1 VAL 66 HB -0.13 0.03 0.12 -0.04 2.12 2.10 1jwbB1 VAL 66 HG13 -0.09 -0.02 -0.26 -0.04 0.97 0.55 1jwbB1 VAL 66 HG23 -0.53 0.05 -0.07 -0.04 0.95 0.36 1jwbB1 SER 67 H -0.06 0.12 0.23 -0.55 8.46 8.21 1jwbB1 SER 67 HA -0.03 0.25 0.89 -0.75 4.49 4.85 1jwbB1 SER 67 HB2 -0.01 0.02 0.16 -0.04 3.95 4.07 1jwbB1 SER 67 HB3 -0.03 0.13 -0.07 -0.04 3.93 3.92 1jwbB1 LEU 68 H -0.01 0.22 0.17 -0.55 8.37 8.21 1jwbB1 LEU 68 HA 0.00 0.13 0.34 -0.75 4.35 4.07 1jwbB1 LEU 68 HB2 -0.00 0.08 0.12 -0.04 1.64 1.79 1jwbB1 LEU 68 HB3 -0.00 -0.02 0.17 -0.04 1.64 1.74 1jwbB1 LEU 68 HG 0.00 0.01 -0.19 -0.04 1.64 1.42 1jwbB1 LEU 68 HD13 0.00 0.00 0.04 -0.04 0.93 0.93 1jwbB1 LEU 68 HD23 0.00 0.02 0.00 -0.04 0.89 0.88 1jwbB1 SER 69 H 0.00 0.08 -0.06 -0.55 8.46 7.93 1jwbB1 SER 69 HA 0.01 0.16 0.50 -0.75 4.49 4.39 1jwbB1 SER 69 HB2 0.00 0.06 0.10 -0.04 3.95 4.07 1jwbB1 SER 69 HB3 0.00 -0.05 0.01 -0.04 3.93 3.86 1jwbB1 ASN 70 H 0.01 0.18 -0.42 -0.55 8.53 7.75 1jwbB1 ASN 70 HA 0.02 0.06 0.47 -0.75 4.76 4.56 1jwbB1 ASN 70 HB2 0.03 0.27 0.02 -0.04 2.88 3.16 1jwbB1 ASN 70 HB3 0.09 -0.04 0.05 -0.04 2.79 2.85 1jwbB1 ASN 70 HD21 -0.01 0.06 0.02 -0.04 7.03 7.06 1jwbB1 ASN 70 HD22 0.01 0.01 -0.06 -0.04 7.74 7.66 1jwbB1 LEU 71 H 0.02 0.41 -0.49 -0.55 8.37 7.76 1jwbB1 LEU 71 HA 0.04 0.13 0.18 -0.75 4.35 3.95 1jwbB1 LEU 71 HB2 0.02 0.17 0.01 -0.04 1.64 1.80 1jwbB1 LEU 71 HB3 0.02 0.01 -0.02 -0.04 1.64 1.61 1jwbB1 LEU 71 HG 0.02 0.04 -0.04 -0.04 1.64 1.62 1jwbB1 LEU 71 HD13 0.01 -0.01 -0.21 -0.04 0.93 0.68 1jwbB1 LEU 71 HD23 0.06 0.03 -0.44 -0.04 0.89 0.50 1jwbB1 GLN 72 H 0.02 0.24 -0.56 -0.55 8.47 7.62 1jwbB1 GLN 72 HA 0.01 0.10 0.52 -0.75 4.36 4.24 1jwbB1 GLN 72 HB2 0.01 -0.01 0.10 -0.04 2.15 2.21 1jwbB1 GLN 72 HB3 0.01 0.16 0.11 -0.04 2.02 2.26 1jwbB1 GLN 72 HG2 0.01 -0.02 0.01 -0.04 2.40 2.36 1jwbB1 GLN 72 HG3 0.01 -0.02 0.05 -0.04 2.39 2.39 1jwbB1 GLN 72 HE21 0.01 0.10 -0.10 -0.04 6.97 6.94 1jwbB1 GLN 72 HE22 0.01 -0.20 0.08 -0.04 7.69 7.54 1jwbB1 ARG 73 H 0.02 0.27 -0.23 -0.55 8.46 7.97 1jwbB1 ARG 73 HA 0.01 0.26 0.84 -0.75 4.34 4.70 1jwbB1 ARG 73 HB2 0.02 0.01 0.07 -0.04 1.90 1.96 1jwbB1 ARG 73 HB3 0.01 -0.01 -0.21 -0.04 1.80 1.56 1jwbB1 ARG 73 HG2 0.02 0.05 0.04 -0.04 1.67 1.74 1jwbB1 ARG 73 HG3 0.02 -0.09 -0.17 -0.04 1.67 1.39 1jwbB1 ARG 73 HD2 0.02 -0.03 -0.10 -0.04 3.22 3.07 1jwbB1 ARG 73 HD3 0.01 0.07 -0.11 -0.04 3.22 3.15 1jwbB1 GLN 74 H 0.03 0.80 0.18 -0.55 8.47 8.94 1jwbB1 GLN 74 HA -0.05 0.08 0.52 -0.75 4.36 4.16 1jwbB1 GLN 74 HB2 0.15 0.03 0.08 -0.04 2.15 2.37 1jwbB1 GLN 74 HB3 0.04 0.03 -0.04 -0.04 2.02 2.01 1jwbB1 GLN 74 HG2 0.03 -0.09 -0.48 -0.04 2.40 1.83 1jwbB1 GLN 74 HG3 0.04 0.06 0.05 -0.04 2.39 2.49 1jwbB1 GLN 74 HE21 0.02 0.02 0.06 -0.04 6.97 7.04 1jwbB1 GLN 74 HE22 0.03 0.01 0.05 -0.04 7.69 7.75 1jwbB1 THR 75 H -0.06 0.29 0.05 -0.55 8.28 8.01 1jwbB1 THR 75 HA -0.03 0.17 -0.16 -0.75 4.39 3.62 1jwbB1 THR 75 HB -0.03 0.04 0.02 -0.04 4.32 4.31 1jwbB1 THR 75 HG23 -0.01 0.06 -0.15 -0.04 1.22 1.08 1jwbB1 LEU 76 H -0.22 -0.04 -0.30 -0.55 8.37 7.26 1jwbB1 LEU 76 HA -0.11 0.15 0.58 -0.75 4.35 4.23 1jwbB1 LEU 76 HB2 -0.47 -0.09 -0.14 -0.04 1.64 0.90 1jwbB1 LEU 76 HB3 -0.15 0.04 -0.06 -0.04 1.64 1.42 1jwbB1 LEU 76 HG -0.17 -0.11 -0.03 -0.04 1.64 1.29 1jwbB1 LEU 76 HD13 -0.12 0.02 -0.05 -0.04 0.93 0.74 1jwbB1 LEU 76 HD23 -0.11 0.03 -0.10 -0.04 0.89 0.67 1jwbB1 HIS 77 H -0.27 0.32 -0.18 -0.55 8.41 7.73 1jwbB1 HIS 77 HA -0.02 0.10 0.65 -0.75 4.63 4.61 1jwbB1 HIS 77 HB2 -0.02 0.06 -0.09 -0.04 3.26 3.18 1jwbB1 HIS 77 HB3 -0.02 -0.09 -0.00 -0.04 3.20 3.05 1jwbB1 HIS 77 HD2 -0.02 -0.09 -0.01 -0.04 6.97 6.81 1jwbB1 HIS 77 HE1 -0.03 0.06 -0.03 -0.04 7.75 7.70 1jwbB1 SER 78 H 0.08 0.12 0.08 -0.55 8.46 8.20 1jwbB1 SER 78 HA 0.03 0.24 0.63 -0.75 4.49 4.64 1jwbB1 SER 78 HB2 0.01 -0.08 0.11 -0.04 3.95 3.95 1jwbB1 SER 78 HB3 0.02 0.28 -0.32 -0.04 3.93 3.87 1jwbB1 ASP 79 H 0.01 0.26 0.13 -0.55 8.40 8.25 1jwbB1 ASP 79 HA 0.01 0.06 0.45 -0.75 4.63 4.38 1jwbB1 ASP 79 HB2 0.00 0.01 0.11 -0.04 2.71 2.79 1jwbB1 ASP 79 HB3 0.00 0.05 0.04 -0.04 2.70 2.75 1jwbB1 ALA 80 H 0.01 0.09 -0.15 -0.55 8.40 7.80 1jwbB1 ALA 80 HA 0.00 0.13 0.46 -0.75 4.34 4.19 1jwbB1 ALA 80 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1jwbB1 THR 81 H 0.01 0.22 -0.59 -0.55 8.28 7.37 1jwbB1 THR 81 HA -0.01 0.29 0.93 -0.75 4.39 4.85 1jwbB1 THR 81 HB -0.01 -0.06 0.13 -0.04 4.32 4.34 1jwbB1 THR 81 HG23 0.02 0.02 -0.10 -0.04 1.22 1.13 1jwbB1 VAL 82 H -0.01 0.32 -0.24 -0.55 8.24 7.76 1jwbB1 VAL 82 HA -0.04 -0.05 0.34 -0.75 4.13 3.62 1jwbB1 VAL 82 HB -0.01 0.15 0.13 -0.04 2.12 2.35 1jwbB1 VAL 82 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.84 1jwbB1 VAL 82 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.80 1jwbB1 GLY 83 H -0.05 0.53 0.31 -0.55 8.43 8.68 1jwbB1 GLY 83 HA2 -0.03 -0.06 0.36 -0.51 4.01 3.77 1jwbB1 GLY 83 HA3 -0.02 0.14 0.58 -0.51 4.01 4.20 1jwbB1 GLN 84 H -0.05 0.66 -0.20 -0.55 8.47 8.33 1jwbB1 GLN 84 HA -0.03 0.15 0.60 -0.75 4.36 4.33 1jwbB1 GLN 84 HB2 -0.05 -0.05 0.03 -0.04 2.15 2.04 1jwbB1 GLN 84 HB3 -0.03 -0.03 0.08 -0.04 2.02 2.00 1jwbB1 GLN 84 HG2 -0.02 0.00 -0.03 -0.04 2.40 2.32 1jwbB1 GLN 84 HG3 -0.02 0.13 -0.04 -0.04 2.39 2.42 1jwbB1 GLN 84 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.88 1jwbB1 GLN 84 HE22 -0.01 0.06 0.00 -0.04 7.69 7.71 1jwbB1 PRO 85 HA -0.07 0.14 0.44 -0.51 4.44 4.45 1jwbB1 PRO 85 HB2 -0.02 -0.22 0.10 -0.04 2.28 2.10 1jwbB1 PRO 85 HB3 -0.02 0.09 0.06 -0.04 2.02 2.12 1jwbB1 PRO 85 HG2 -0.01 0.08 0.10 -0.04 2.03 2.17 1jwbB1 PRO 85 HG3 -0.01 0.12 0.10 -0.04 2.03 2.19 1jwbB1 PRO 85 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 1jwbB1 PRO 85 HD3 -0.02 0.25 0.27 -0.04 3.65 4.11 1jwbB1 LYS 86 H -0.14 0.83 0.38 -0.55 8.42 8.94 1jwbB1 LYS 86 HA -0.33 0.06 0.38 -0.75 4.32 3.68 1jwbB1 LYS 86 HB2 -0.10 -0.09 0.03 -0.04 1.87 1.66 1jwbB1 LYS 86 HB3 0.03 0.14 -0.02 -0.04 1.79 1.89 1jwbB1 LYS 86 HG2 -0.42 -0.01 -0.12 -0.04 1.46 0.88 1jwbB1 LYS 86 HG3 -0.21 0.02 -0.47 -0.04 1.46 0.77 1jwbB1 LYS 86 HD2 -0.16 -0.15 -0.17 -0.04 1.69 1.18 1jwbB1 LYS 86 HD3 0.00 0.11 -0.25 -0.04 1.68 1.51 1jwbB1 LYS 86 HE2 -0.05 -0.04 -0.03 -0.04 2.99 2.84 1jwbB1 LYS 86 HE3 -0.13 0.30 -0.19 -0.04 2.99 2.93 1jwbB1 VAL 87 H -0.03 0.13 -0.36 -0.55 8.24 7.43 1jwbB1 VAL 87 HA 0.03 0.07 0.20 -0.75 4.13 3.68 1jwbB1 VAL 87 HB 0.01 0.04 -0.04 -0.04 2.12 2.09 1jwbB1 VAL 87 HG13 0.00 0.03 -0.22 -0.04 0.97 0.74 1jwbB1 VAL 87 HG23 0.00 0.01 -0.30 -0.04 0.95 0.62 1jwbB1 GLU 88 H -0.01 0.20 -0.34 -0.55 8.60 7.91 1jwbB1 GLU 88 HA 0.01 0.13 0.51 -0.75 4.29 4.20 1jwbB1 GLU 88 HB2 0.00 0.00 0.06 -0.04 2.09 2.11 1jwbB1 GLU 88 HB3 -0.01 0.07 0.13 -0.04 1.99 2.14 1jwbB1 GLU 88 HG2 0.00 0.02 -0.28 -0.04 2.34 2.04 1jwbB1 GLU 88 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32 1jwbB1 SER 89 H 0.00 0.37 -0.10 -0.55 8.46 8.19 1jwbB1 SER 89 HA 0.05 0.06 0.40 -0.75 4.49 4.24 1jwbB1 SER 89 HB2 -0.00 0.02 0.05 -0.04 3.95 3.98 1jwbB1 SER 89 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 1jwbB1 ALA 90 H 0.15 0.61 -0.23 -0.55 8.40 8.39 1jwbB1 ALA 90 HA 0.01 0.03 0.32 -0.75 4.34 3.94 1jwbB1 ALA 90 HB3 0.07 -0.01 -0.05 -0.04 1.41 1.38 1jwbB1 ARG 91 H 0.03 0.49 -0.22 -0.55 8.46 8.21 1jwbB1 ARG 91 HA 0.01 0.03 0.44 -0.75 4.34 4.06 1jwbB1 ARG 91 HB2 0.02 0.01 0.09 -0.04 1.90 1.97 1jwbB1 ARG 91 HB3 0.01 0.03 0.17 -0.04 1.80 1.98 1jwbB1 ARG 91 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.61 1jwbB1 ARG 91 HG3 0.01 0.06 -0.05 -0.04 1.67 1.65 1jwbB1 ARG 91 HD2 0.01 -0.02 -0.34 -0.04 3.22 2.83 1jwbB1 ARG 91 HD3 0.01 0.04 -0.03 -0.04 3.22 3.20 1jwbB1 ASP 92 H 0.02 0.59 -0.19 -0.55 8.40 8.27 1jwbB1 ASP 92 HA 0.00 0.04 0.34 -0.75 4.63 4.26 1jwbB1 ASP 92 HB2 0.01 0.05 0.10 -0.04 2.71 2.83 1jwbB1 ASP 92 HB3 0.00 -0.04 0.01 -0.04 2.70 2.63 1jwbB1 ALA 93 H 0.01 0.49 -0.15 -0.55 8.40 8.21 1jwbB1 ALA 93 HA -0.02 0.01 0.43 -0.75 4.34 4.01 1jwbB1 ALA 93 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 1jwbB1 LEU 94 H -0.01 0.65 -0.23 -0.55 8.37 8.23 1jwbB1 LEU 94 HA -0.03 -0.02 0.36 -0.75 4.35 3.90 1jwbB1 LEU 94 HB2 -0.01 0.04 0.09 -0.04 1.64 1.73 1jwbB1 LEU 94 HB3 -0.01 0.01 -0.06 -0.04 1.64 1.54 1jwbB1 LEU 94 HG -0.04 0.03 -0.03 -0.04 1.64 1.56 1jwbB1 LEU 94 HD13 -0.01 -0.04 -0.24 -0.04 0.93 0.59 1jwbB1 LEU 94 HD23 -0.05 -0.01 -0.23 -0.04 0.89 0.56 1jwbB1 THR 95 H -0.01 0.68 -0.09 -0.55 8.28 8.32 1jwbB1 THR 95 HA -0.01 0.19 0.33 -0.75 4.39 4.15 1jwbB1 THR 95 HB -0.01 0.01 0.02 -0.04 4.32 4.30 1jwbB1 THR 95 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.18 1jwbB1 ARG 96 H -0.02 0.32 -0.45 -0.55 8.46 7.76 1jwbB1 ARG 96 HA -0.03 0.04 0.53 -0.75 4.34 4.13 1jwbB1 ARG 96 HB2 -0.02 0.14 0.09 -0.04 1.90 2.07 1jwbB1 ARG 96 HB3 -0.02 -0.08 -0.01 -0.04 1.80 1.65 1jwbB1 ARG 96 HG2 -0.02 -0.05 -0.02 -0.04 1.67 1.54 1jwbB1 ARG 96 HG3 -0.01 0.17 0.03 -0.04 1.67 1.81 1jwbB1 ARG 96 HD2 -0.01 -0.07 -0.03 -0.04 3.22 3.07 1jwbB1 ARG 96 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1jwbB1 ILE 97 H -0.02 0.37 -0.11 -0.55 8.25 7.93 1jwbB1 ILE 97 HA -0.02 -0.04 0.54 -0.75 4.18 3.90 1jwbB1 ILE 97 HB -0.03 0.14 0.18 -0.04 1.89 2.13 1jwbB1 ILE 97 HG12 -0.06 -0.08 0.03 -0.04 1.49 1.34 1jwbB1 ILE 97 HG13 -0.04 0.05 0.04 -0.04 1.21 1.21 1jwbB1 ILE 97 HG23 -0.03 0.01 -0.08 -0.04 0.93 0.79 1jwbB1 ILE 97 HD13 -0.10 -0.04 -0.06 -0.04 0.88 0.64 1jwbB1 ASN 98 H -0.00 0.55 -0.31 -0.55 8.53 8.22 1jwbB1 ASN 98 HA 0.02 0.11 0.64 -0.75 4.76 4.78 1jwbB1 ASN 98 HB2 0.09 0.03 -0.45 -0.04 2.88 2.51 1jwbB1 ASN 98 HB3 0.08 -0.03 -0.04 -0.04 2.79 2.76 1jwbB1 ASN 98 HD21 0.51 -0.10 -0.09 -0.04 7.03 7.31 1jwbB1 ASN 98 HD22 0.27 0.38 0.00 -0.04 7.74 8.35 1jwbB1 PRO 99 HA -0.07 0.17 0.65 -0.51 4.44 4.67 1jwbB1 PRO 99 HB2 -0.18 -0.07 0.11 -0.04 2.28 2.09 1jwbB1 PRO 99 HB3 -0.11 0.08 0.13 -0.04 2.02 2.08 1jwbB1 PRO 99 HG2 -0.56 -0.05 -0.04 -0.04 2.03 1.34 1jwbB1 PRO 99 HG3 -0.17 -0.00 0.04 -0.04 2.03 1.86 1jwbB1 PRO 99 HD2 -0.14 0.04 0.15 -0.04 3.68 3.69 1jwbB1 PRO 99 HD3 -0.08 0.28 -0.02 -0.04 3.65 3.79 1jwbB1 HIS 100 H -0.08 0.09 -0.36 -0.55 8.41 7.51 1jwbB1 HIS 100 HA 0.03 0.08 0.69 -0.75 4.63 4.68 1jwbB1 HIS 100 HB2 0.11 0.09 -0.07 -0.04 3.26 3.35 1jwbB1 HIS 100 HB3 0.08 -0.02 0.07 -0.04 3.20 3.29 1jwbB1 HIS 100 HD2 -0.04 0.10 -0.01 -0.04 6.97 6.97 1jwbB1 HIS 100 HE1 -0.02 -0.10 -0.05 -0.04 7.75 7.53 1jwbB1 ILE 101 H 0.06 0.22 -0.29 -0.55 8.25 7.69 1jwbB1 ILE 101 HA 0.09 0.28 0.93 -0.75 4.18 4.73 1jwbB1 ILE 101 HB 0.06 0.17 -0.05 -0.04 1.89 2.03 1jwbB1 ILE 101 HG12 0.05 0.22 0.01 -0.04 1.49 1.72 1jwbB1 ILE 101 HG13 0.04 -0.11 -0.36 -0.04 1.21 0.74 1jwbB1 ILE 101 HG23 0.13 -0.03 -0.28 -0.04 0.93 0.71 1jwbB1 ILE 101 HD13 0.04 -0.03 -0.14 -0.04 0.88 0.71 1jwbB1 ALA 102 H 0.05 0.83 0.41 -0.55 8.40 9.14 1jwbB1 ALA 102 HA 0.03 0.10 0.97 -0.75 4.34 4.69 1jwbB1 ALA 102 HB3 0.03 -0.01 0.13 -0.04 1.41 1.52 1jwbB1 ILE 103 H 0.02 0.21 0.17 -0.55 8.25 8.11 1jwbB1 ILE 103 HA 0.04 0.30 1.11 -0.75 4.18 4.87 1jwbB1 ILE 103 HB 0.02 -0.02 0.08 -0.04 1.89 1.92 1jwbB1 ILE 103 HG12 0.02 0.01 -0.24 -0.04 1.49 1.24 1jwbB1 ILE 103 HG13 0.03 0.01 -0.70 -0.04 1.21 0.50 1jwbB1 ILE 103 HG23 0.02 -0.04 -0.26 -0.04 0.93 0.61 1jwbB1 ILE 103 HD13 0.01 0.01 -0.18 -0.04 0.88 0.68 1jwbB1 THR 104 H 0.04 0.73 0.38 -0.55 8.28 8.88 1jwbB1 THR 104 HA 0.03 0.21 0.91 -0.75 4.39 4.79 1jwbB1 THR 104 HB 0.06 -0.05 0.22 -0.04 4.32 4.51 1jwbB1 THR 104 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.09 1jwbB1 PRO 105 HA 0.02 0.10 0.78 -0.51 4.44 4.82 1jwbB1 PRO 105 HB2 0.01 -0.12 -0.18 -0.04 2.28 1.96 1jwbB1 PRO 105 HB3 0.02 0.14 -0.08 -0.04 2.02 2.05 1jwbB1 PRO 105 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 1jwbB1 PRO 105 HG3 0.01 0.07 0.03 -0.04 2.03 2.11 1jwbB1 PRO 105 HD2 0.02 0.08 0.27 -0.04 3.68 4.02 1jwbB1 PRO 105 HD3 0.02 0.40 0.25 -0.04 3.65 4.28 1jwbB1 VAL 106 H 0.02 0.79 0.38 -0.55 8.24 8.87 1jwbB1 VAL 106 HA 0.03 0.17 0.92 -0.75 4.13 4.49 1jwbB1 VAL 106 HB 0.03 -0.06 0.21 -0.04 2.12 2.26 1jwbB1 VAL 106 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.78 1jwbB1 VAL 106 HG23 0.04 0.05 -0.22 -0.04 0.95 0.78 1jwbB1 ASN 107 H 0.02 0.24 0.02 -0.55 8.53 8.27 1jwbB1 ASN 107 HA 0.03 0.40 0.93 -0.75 4.76 5.37 1jwbB1 ASN 107 HB2 0.01 -0.08 0.06 -0.04 2.88 2.84 1jwbB1 ASN 107 HB3 0.02 0.04 0.24 -0.04 2.79 3.05 1jwbB1 ASN 107 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 1jwbB1 ASN 107 HD22 0.02 0.03 0.07 -0.04 7.74 7.82 1jwbB1 ALA 108 H 0.08 0.42 0.04 -0.55 8.40 8.39 1jwbB1 ALA 108 HA 0.08 0.15 0.67 -0.75 4.34 4.48 1jwbB1 ALA 108 HB3 0.04 0.03 -0.25 -0.04 1.41 1.19 1jwbB1 LEU 109 H 0.05 0.29 0.10 -0.55 8.37 8.26 1jwbB1 LEU 109 HA 0.09 0.06 0.78 -0.75 4.35 4.52 1jwbB1 LEU 109 HB2 -0.16 -0.03 0.05 -0.04 1.64 1.46 1jwbB1 LEU 109 HB3 -0.07 0.04 0.18 -0.04 1.64 1.75 1jwbB1 LEU 109 HG -0.07 0.10 -0.25 -0.04 1.64 1.38 1jwbB1 LEU 109 HD13 -0.17 -0.02 0.03 -0.04 0.93 0.73 1jwbB1 LEU 109 HD23 -0.25 0.00 -0.01 -0.04 0.89 0.58 1jwbB1 LEU 110 H 0.04 0.13 -0.01 -0.55 8.37 7.98 1jwbB1 LEU 110 HA 0.01 0.14 0.45 -0.75 4.35 4.20 1jwbB1 LEU 110 HB2 0.02 -0.01 -0.05 -0.04 1.64 1.56 1jwbB1 LEU 110 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.58 1jwbB1 LEU 110 HG 0.04 -0.04 -0.20 -0.04 1.64 1.40 1jwbB1 LEU 110 HD13 0.03 0.03 -0.18 -0.04 0.93 0.77 1jwbB1 LEU 110 HD23 0.03 0.01 -0.23 -0.04 0.89 0.66 1jwbB1 ASP 111 H 0.01 0.11 0.17 -0.55 8.40 8.13 1jwbB1 ASP 111 HA -0.00 0.26 0.84 -0.75 4.63 4.97 1jwbB1 ASP 111 HB2 -0.00 -0.03 0.20 -0.04 2.71 2.83 1jwbB1 ASP 111 HB3 -0.00 0.14 0.10 -0.04 2.70 2.89 1jwbB1 ASP 112 H 0.00 0.22 0.15 -0.55 8.40 8.22 1jwbB1 ASP 112 HA 0.01 0.11 0.38 -0.75 4.63 4.38 1jwbB1 ASP 112 HB2 0.00 -0.01 0.13 -0.04 2.71 2.79 1jwbB1 ASP 112 HB3 0.01 0.11 0.02 -0.04 2.70 2.79 1jwbB1 ALA 113 H 0.00 0.07 -0.09 -0.55 8.40 7.84 1jwbB1 ALA 113 HA 0.01 0.16 0.39 -0.75 4.34 4.15 1jwbB1 ALA 113 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1jwbB1 GLU 114 H 0.01 -0.06 -0.42 -0.55 8.60 7.58 1jwbB1 GLU 114 HA 0.02 0.14 0.37 -0.75 4.29 4.06 1jwbB1 GLU 114 HB2 0.01 -0.10 0.14 -0.04 2.09 2.10 1jwbB1 GLU 114 HB3 0.02 0.07 -0.00 -0.04 1.99 2.03 1jwbB1 GLU 114 HG2 0.01 0.11 -0.00 -0.04 2.34 2.42 1jwbB1 GLU 114 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.24 1jwbB1 LEU 115 H 0.01 0.64 -0.06 -0.55 8.37 8.42 1jwbB1 LEU 115 HA 0.02 0.01 0.33 -0.75 4.35 3.96 1jwbB1 LEU 115 HB2 0.01 0.02 0.06 -0.04 1.64 1.69 1jwbB1 LEU 115 HB3 0.01 0.02 -0.09 -0.04 1.64 1.55 1jwbB1 LEU 115 HG 0.02 0.07 -0.18 -0.04 1.64 1.51 1jwbB1 LEU 115 HD13 0.01 -0.02 -0.18 -0.04 0.93 0.71 1jwbB1 LEU 115 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1jwbB1 ALA 116 H 0.01 0.49 -0.36 -0.55 8.40 8.00 1jwbB1 ALA 116 HA 0.01 0.03 0.35 -0.75 4.34 3.97 1jwbB1 ALA 116 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 1jwbB1 ALA 117 H 0.02 0.36 -0.17 -0.55 8.40 8.06 1jwbB1 ALA 117 HA 0.02 0.07 0.36 -0.75 4.34 4.03 1jwbB1 ALA 117 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 1jwbB1 LEU 118 H 0.04 0.44 -0.19 -0.55 8.37 8.12 1jwbB1 LEU 118 HA 0.12 0.05 0.18 -0.75 4.35 3.95 1jwbB1 LEU 118 HB2 0.06 -0.02 0.01 -0.04 1.64 1.65 1jwbB1 LEU 118 HB3 0.05 -0.07 0.04 -0.04 1.64 1.62 1jwbB1 LEU 118 HG 0.14 0.07 -0.21 -0.04 1.64 1.60 1jwbB1 LEU 118 HD13 0.17 0.01 -0.08 -0.04 0.93 0.99 1jwbB1 LEU 118 HD23 0.01 -0.04 -0.14 -0.04 0.89 0.68 1jwbB1 ILE 119 H 0.05 0.88 -0.01 -0.55 8.25 8.62 1jwbB1 ILE 119 HA 0.09 -0.04 0.37 -0.75 4.18 3.85 1jwbB1 ILE 119 HB 0.03 0.09 0.08 -0.04 1.89 2.04 1jwbB1 ILE 119 HG12 0.02 -0.03 -0.04 -0.04 1.49 1.39 1jwbB1 ILE 119 HG13 0.02 -0.08 0.03 -0.04 1.21 1.13 1jwbB1 ILE 119 HG23 0.02 -0.00 -0.36 -0.04 0.93 0.55 1jwbB1 ILE 119 HD13 0.01 -0.07 -0.10 -0.04 0.88 0.68 1jwbB1 ALA 120 H 0.04 0.48 -0.21 -0.55 8.40 8.16 1jwbB1 ALA 120 HA 0.02 0.08 0.41 -0.75 4.34 4.09 1jwbB1 ALA 120 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 1jwbB1 GLU 121 H 0.07 0.30 -0.49 -0.55 8.60 7.93 1jwbB1 GLU 121 HA -0.07 0.06 0.64 -0.75 4.29 4.17 1jwbB1 GLU 121 HB2 -0.03 0.09 0.07 -0.04 2.09 2.19 1jwbB1 GLU 121 HB3 -0.18 -0.10 0.10 -0.04 1.99 1.76 1jwbB1 GLU 121 HG2 -0.04 -0.06 -0.01 -0.04 2.34 2.19 1jwbB1 GLU 121 HG3 -0.00 0.14 -0.04 -0.04 2.34 2.39 1jwbB1 HIS 122 H 0.11 0.55 -0.33 -0.55 8.41 8.20 1jwbB1 HIS 122 HA 0.02 0.15 1.01 -0.75 4.63 5.05 1jwbB1 HIS 122 HB2 0.02 0.03 -0.01 -0.04 3.26 3.26 1jwbB1 HIS 122 HB3 0.03 0.01 0.12 -0.04 3.20 3.31 1jwbB1 HIS 122 HD2 0.02 -0.06 -0.57 -0.04 6.97 6.31 1jwbB1 HIS 122 HE1 0.02 -0.13 -0.13 -0.04 7.75 7.46 1jwbB1 ASP 123 H 0.11 0.58 0.42 -0.55 8.40 8.96 1jwbB1 ASP 123 HA 0.05 0.19 0.84 -0.75 4.63 4.95 1jwbB1 ASP 123 HB2 0.06 -0.02 0.15 -0.04 2.71 2.86 1jwbB1 ASP 123 HB3 0.04 0.01 0.12 -0.04 2.70 2.83 1jwbB1 LEU 124 H 0.13 0.24 0.21 -0.55 8.37 8.40 1jwbB1 LEU 124 HA 0.09 0.26 0.64 -0.75 4.35 4.58 1jwbB1 LEU 124 HB2 0.07 0.17 -0.32 -0.04 1.64 1.51 1jwbB1 LEU 124 HB3 0.07 -0.09 -0.07 -0.04 1.64 1.50 1jwbB1 LEU 124 HG 0.07 0.08 -0.04 -0.04 1.64 1.70 1jwbB1 LEU 124 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 1jwbB1 LEU 124 HD23 0.05 -0.05 -0.32 -0.04 0.89 0.52 1jwbB1 VAL 125 H 0.08 0.67 0.30 -0.55 8.24 8.75 1jwbB1 VAL 125 HA -0.00 0.25 1.23 -0.75 4.13 4.85 1jwbB1 VAL 125 HB 0.07 -0.05 0.12 -0.04 2.12 2.23 1jwbB1 VAL 125 HG13 0.00 -0.05 -0.16 -0.04 0.97 0.72 1jwbB1 VAL 125 HG23 0.03 0.02 -0.13 -0.04 0.95 0.83 1jwbB1 LEU 126 H 0.00 0.80 0.46 -0.55 8.37 9.08 1jwbB1 LEU 126 HA 0.04 0.26 1.17 -0.75 4.35 5.05 1jwbB1 LEU 126 HB2 0.01 -0.01 0.19 -0.04 1.64 1.79 1jwbB1 LEU 126 HB3 0.02 -0.07 -0.09 -0.04 1.64 1.45 1jwbB1 LEU 126 HG 0.03 0.05 0.02 -0.04 1.64 1.70 1jwbB1 LEU 126 HD13 0.03 0.01 -0.27 -0.04 0.93 0.67 1jwbB1 LEU 126 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.69 1jwbB1 ASP 127 H 0.03 0.69 0.25 -0.55 8.40 8.82 1jwbB1 ASP 127 HA 0.01 0.08 0.95 -0.75 4.63 4.92 1jwbB1 ASP 127 HB2 -0.01 0.04 0.05 -0.04 2.71 2.75 1jwbB1 ASP 127 HB3 0.00 -0.02 0.27 -0.04 2.70 2.91 1jwbB1 CYS 128 H 0.01 0.71 0.31 -0.55 8.50 8.99 1jwbB1 CYS 128 HA 0.02 0.23 0.95 -0.75 4.58 5.02 1jwbB1 CYS 128 HB2 0.01 0.24 0.10 -0.04 2.97 3.28 1jwbB1 CYS 128 HB3 0.02 -0.35 0.13 -0.04 2.97 2.73 1jwbB1 THR 129 H 0.02 0.08 -0.08 -0.55 8.28 7.75 1jwbB1 THR 129 HA 0.03 0.07 0.60 -0.75 4.39 4.34 1jwbB1 THR 129 HB 0.06 -0.17 0.19 -0.04 4.32 4.36 1jwbB1 THR 129 HG23 0.03 0.01 -0.07 -0.04 1.22 1.15 1jwbB1 ASP 130 H 0.06 0.07 0.15 -0.55 8.40 8.13 1jwbB1 ASP 130 HA 0.05 0.29 0.95 -0.75 4.63 5.16 1jwbB1 ASP 130 HB2 0.04 0.07 0.22 -0.04 2.71 3.00 1jwbB1 ASP 130 HB3 0.04 0.04 -0.08 -0.04 2.70 2.65 1jwbB1 ASN 131 H 0.06 0.18 0.07 -0.55 8.53 8.30 1jwbB1 ASN 131 HA 0.08 0.21 0.60 -0.75 4.76 4.89 1jwbB1 ASN 131 HB2 0.06 0.01 0.14 -0.04 2.88 3.05 1jwbB1 ASN 131 HB3 0.07 0.24 -0.08 -0.04 2.79 2.97 1jwbB1 ASN 131 HD21 0.10 0.05 0.01 -0.04 7.03 7.15 1jwbB1 ASN 131 HD22 0.09 0.04 -0.15 -0.04 7.74 7.69 1jwbB1 VAL 132 H 0.11 0.29 0.15 -0.55 8.24 8.24 1jwbB1 VAL 132 HA 0.19 0.08 0.33 -0.75 4.13 3.98 1jwbB1 VAL 132 HB 0.25 0.06 0.10 -0.04 2.12 2.48 1jwbB1 VAL 132 HG13 0.10 0.03 -0.05 -0.04 0.97 1.01 1jwbB1 VAL 132 HG23 0.22 0.03 0.01 -0.04 0.95 1.17 1jwbB1 ALA 133 H 0.06 0.09 -0.21 -0.55 8.40 7.80 1jwbB1 ALA 133 HA 0.04 0.13 0.29 -0.75 4.34 4.05 1jwbB1 ALA 133 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1jwbB1 VAL 134 H 0.05 0.11 -0.15 -0.55 8.24 7.70 1jwbB1 VAL 134 HA 0.02 0.13 0.51 -0.75 4.13 4.04 1jwbB1 VAL 134 HB 0.04 0.02 0.08 -0.04 2.12 2.22 1jwbB1 VAL 134 HG13 0.05 0.01 0.03 -0.04 0.97 1.02 1jwbB1 VAL 134 HG23 0.04 0.02 -0.00 -0.04 0.95 0.96 1jwbB1 ARG 135 H 0.04 0.35 -0.19 -0.55 8.46 8.10 1jwbB1 ARG 135 HA -0.08 0.04 0.32 -0.75 4.34 3.86 1jwbB1 ARG 135 HB2 0.07 0.03 0.09 -0.04 1.90 2.05 1jwbB1 ARG 135 HB3 -0.53 0.01 -0.05 -0.04 1.80 1.19 1jwbB1 ARG 135 HG2 -0.10 0.01 -0.03 -0.04 1.67 1.51 1jwbB1 ARG 135 HG3 0.01 0.01 0.01 -0.04 1.67 1.65 1jwbB1 ARG 135 HD2 0.16 -0.07 -0.27 -0.04 3.22 3.00 1jwbB1 ARG 135 HD3 0.02 0.06 -0.13 -0.04 3.22 3.12 1jwbB1 ASN 136 H 0.08 0.69 -0.16 -0.55 8.53 8.60 1jwbB1 ASN 136 HA 0.14 -0.04 0.51 -0.75 4.76 4.62 1jwbB1 ASN 136 HB2 0.05 0.14 0.14 -0.04 2.88 3.17 1jwbB1 ASN 136 HB3 0.03 -0.02 -0.02 -0.04 2.79 2.73 1jwbB1 ASN 136 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.94 1jwbB1 ASN 136 HD22 0.02 0.01 -0.06 -0.04 7.74 7.68 1jwbB1 GLN 137 H 0.02 0.50 -0.11 -0.55 8.47 8.33 1jwbB1 GLN 137 HA 0.01 0.03 0.47 -0.75 4.36 4.12 1jwbB1 GLN 137 HB2 0.02 0.04 0.24 -0.04 2.15 2.41 1jwbB1 GLN 137 HB3 0.01 -0.01 -0.15 -0.04 2.02 1.84 1jwbB1 GLN 137 HG2 0.01 -0.04 0.03 -0.04 2.40 2.36 1jwbB1 GLN 137 HG3 0.01 0.06 0.05 -0.04 2.39 2.46 1jwbB1 GLN 137 HE21 0.00 0.11 -0.03 -0.04 6.97 7.01 1jwbB1 GLN 137 HE22 0.00 -0.09 -0.03 -0.04 7.69 7.53 1jwbB1 LEU 138 H 0.00 0.70 -0.11 -0.55 8.37 8.42 1jwbB1 LEU 138 HA 0.01 0.05 0.47 -0.75 4.35 4.13 1jwbB1 LEU 138 HB2 -0.02 0.08 0.15 -0.04 1.64 1.80 1jwbB1 LEU 138 HB3 0.01 0.04 -0.00 -0.04 1.64 1.65 1jwbB1 LEU 138 HG 0.00 0.13 0.03 -0.04 1.64 1.76 1jwbB1 LEU 138 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.84 1jwbB1 LEU 138 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 1jwbB1 ASN 139 H 0.00 0.48 -0.19 -0.55 8.53 8.27 1jwbB1 ASN 139 HA 0.11 0.08 0.27 -0.75 4.76 4.46 1jwbB1 ASN 139 HB2 0.00 0.02 0.14 -0.04 2.88 3.00 1jwbB1 ASN 139 HB3 0.06 0.09 0.23 -0.04 2.79 3.13 1jwbB1 ASN 139 HD21 -0.07 -0.12 0.02 -0.04 7.03 6.82 1jwbB1 ASN 139 HD22 -0.01 0.15 -0.01 -0.04 7.74 7.83 1jwbB1 ALA 140 H 0.02 0.47 -0.33 -0.55 8.40 8.01 1jwbB1 ALA 140 HA 0.03 -0.02 0.32 -0.75 4.34 3.92 1jwbB1 ALA 140 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1jwbB1 GLY 141 H 0.01 0.50 -0.10 -0.55 8.43 8.30 1jwbB1 GLY 141 HA2 -0.00 0.03 0.37 -0.51 4.01 3.89 1jwbB1 GLY 141 HA3 -0.00 0.03 0.27 -0.51 4.01 3.80 1jwbB1 CYS 142 H -0.03 0.52 -0.20 -0.55 8.50 8.24 1jwbB1 CYS 142 HA -0.09 0.08 0.35 -0.75 4.58 4.17 1jwbB1 CYS 142 HB2 0.03 -0.09 0.09 -0.04 2.97 2.96 1jwbB1 CYS 142 HB3 0.08 0.22 -0.05 -0.04 2.97 3.17 1jwbB1 PHE 143 H -0.25 0.54 -0.10 -0.55 8.34 7.97 1jwbB1 PHE 143 HA -1.10 0.04 0.46 -0.75 4.62 3.27 1jwbB1 PHE 143 HB2 -0.21 -0.15 0.10 -0.04 3.15 2.86 1jwbB1 PHE 143 HB3 -0.18 0.09 0.17 -0.04 3.06 3.10 1jwbB1 PHE 143 HD2 0.07 -0.03 -0.07 -0.04 7.28 7.21 1jwbB1 PHE 143 HE2 0.03 0.01 -0.04 -0.04 7.38 7.35 1jwbB1 PHE 143 HZ 0.01 0.03 -0.01 -0.04 7.32 7.32 1jwbB1 ALA 144 H -0.03 0.46 -0.14 -0.55 8.40 8.15 1jwbB1 ALA 144 HA -0.24 0.01 0.36 -0.75 4.34 3.71 1jwbB1 ALA 144 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.45 1jwbB1 ALA 145 H -0.14 0.42 -0.20 -0.55 8.40 7.93 1jwbB1 ALA 145 HA -0.09 0.09 0.57 -0.75 4.34 4.16 1jwbB1 ALA 145 HB3 -0.04 -0.01 0.02 -0.04 1.41 1.34 1jwbB1 LYS 146 H -0.26 0.21 -0.52 -0.55 8.42 7.29 1jwbB1 LYS 146 HA -0.10 -0.01 0.27 -0.75 4.32 3.72 1jwbB1 LYS 146 HB2 -0.04 0.10 0.13 -0.04 1.87 2.02 1jwbB1 LYS 146 HB3 0.00 -0.05 0.18 -0.04 1.79 1.89 1jwbB1 LYS 146 HG2 -0.17 0.05 -0.27 -0.04 1.46 1.03 1jwbB1 LYS 146 HG3 -0.08 -0.12 -0.02 -0.04 1.46 1.20 1jwbB1 LYS 146 HD2 -0.07 0.04 0.09 -0.04 1.69 1.71 1jwbB1 LYS 146 HD3 -0.24 0.05 0.12 -0.04 1.68 1.58 1jwbB1 LYS 146 HE2 -0.41 0.05 0.03 -0.04 2.99 2.62 1jwbB1 LYS 146 HE3 -0.25 -0.15 0.02 -0.04 2.99 2.57 1jwbB1 VAL 147 H -0.06 0.31 -0.07 -0.55 8.24 7.87 1jwbB1 VAL 147 HA 0.07 0.27 0.79 -0.75 4.13 4.52 1jwbB1 VAL 147 HB 0.03 -0.22 -0.02 -0.04 2.12 1.86 1jwbB1 VAL 147 HG13 0.09 0.05 -0.40 -0.04 0.97 0.66 1jwbB1 VAL 147 HG23 0.02 0.07 -0.22 -0.04 0.95 0.77 1jwbB1 PRO 148 HA 0.29 0.15 0.46 -0.51 4.44 4.83 1jwbB1 PRO 148 HB2 0.09 -0.09 0.02 -0.04 2.28 2.26 1jwbB1 PRO 148 HB3 0.10 -0.06 0.13 -0.04 2.02 2.15 1jwbB1 PRO 148 HG2 0.08 0.07 0.16 -0.04 2.03 2.30 1jwbB1 PRO 148 HG3 0.09 0.04 0.13 -0.04 2.03 2.24 1jwbB1 PRO 148 HD2 0.09 0.40 0.31 -0.04 3.68 4.43 1jwbB1 PRO 148 HD3 0.10 0.33 0.29 -0.04 3.65 4.33 1jwbB1 LEU 149 H 0.23 0.60 0.38 -0.55 8.37 9.03 1jwbB1 LEU 149 HA 0.15 0.27 1.03 -0.75 4.35 5.04 1jwbB1 LEU 149 HB2 0.32 0.14 -0.02 -0.04 1.64 2.04 1jwbB1 LEU 149 HB3 0.40 -0.12 0.21 -0.04 1.64 2.09 1jwbB1 LEU 149 HG 0.22 -0.08 -0.28 -0.04 1.64 1.46 1jwbB1 LEU 149 HD13 0.08 0.05 -0.13 -0.04 0.93 0.88 1jwbB1 LEU 149 HD23 0.11 -0.03 -0.14 -0.04 0.89 0.78 1jwbB1 VAL 150 H 0.08 0.77 0.37 -0.55 8.24 8.91 1jwbB1 VAL 150 HA 0.01 0.15 1.07 -0.75 4.13 4.60 1jwbB1 VAL 150 HB 0.04 -0.02 0.23 -0.04 2.12 2.33 1jwbB1 VAL 150 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1jwbB1 VAL 150 HG23 0.03 0.01 -0.17 -0.04 0.95 0.78 1jwbB1 SER 151 H 0.01 0.79 0.39 -0.55 8.46 9.10 1jwbB1 SER 151 HA 0.04 0.03 0.75 -0.75 4.49 4.55 1jwbB1 SER 151 HB2 0.26 -0.02 0.01 -0.04 3.95 4.15 1jwbB1 SER 151 HB3 0.12 0.02 0.23 -0.04 3.93 4.26 1jwbB1 GLY 152 H 0.03 0.54 0.44 -0.55 8.43 8.89 1jwbB1 GLY 152 HA2 0.05 0.35 1.22 -0.51 4.01 5.11 1jwbB1 GLY 152 HA3 0.04 -0.02 0.38 -0.51 4.01 3.90 1jwbB1 ALA 153 H 0.06 0.68 0.45 -0.55 8.40 9.03 1jwbB1 ALA 153 HA 0.04 0.14 0.77 -0.75 4.34 4.54 1jwbB1 ALA 153 HB3 0.07 0.00 -0.10 -0.04 1.41 1.34 1jwbB1 ALA 154 H 0.03 0.30 0.20 -0.55 8.40 8.39 1jwbB1 ALA 154 HA 0.02 0.33 0.95 -0.75 4.34 4.88 1jwbB1 ALA 154 HB3 0.04 -0.01 -0.14 -0.04 1.41 1.25 1jwbB1 ILE 155 H -0.01 0.71 0.37 -0.55 8.25 8.77 1jwbB1 ILE 155 HA -0.00 0.10 0.45 -0.75 4.18 3.98 1jwbB1 ILE 155 HB -0.00 0.05 -0.04 -0.04 1.89 1.86 1jwbB1 ILE 155 HG12 -0.01 -0.04 0.07 -0.04 1.49 1.47 1jwbB1 ILE 155 HG13 -0.01 0.03 0.12 -0.04 1.21 1.30 1jwbB1 ILE 155 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 1jwbB1 ILE 155 HD13 0.00 0.01 0.09 -0.04 0.88 0.94 1jwbB1 ARG 156 H -0.01 0.76 0.35 -0.55 8.46 9.00 1jwbB1 ARG 156 HA -0.03 0.01 0.21 -0.75 4.34 3.77 1jwbB1 ARG 156 HB2 -0.04 0.10 -0.25 -0.04 1.90 1.67 1jwbB1 ARG 156 HB3 -0.05 -0.03 0.18 -0.04 1.80 1.86 1jwbB1 ARG 156 HG2 -0.02 -0.02 0.05 -0.04 1.67 1.64 1jwbB1 ARG 156 HG3 -0.02 0.04 0.02 -0.04 1.67 1.66 1jwbB1 ARG 156 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.13 1jwbB1 ARG 156 HD3 -0.03 0.01 0.02 -0.04 3.22 3.18 1jwbB1 MET 157 H -0.07 0.18 0.28 -0.55 8.47 8.31 1jwbB1 MET 157 HA -0.11 0.15 0.82 -0.75 4.52 4.62 1jwbB1 MET 157 HB2 -0.10 0.03 0.13 -0.04 2.15 2.17 1jwbB1 MET 157 HB3 -0.16 -0.16 0.26 -0.04 2.03 1.92 1jwbB1 MET 157 HG2 -0.06 -0.05 -0.38 -0.04 2.63 2.10 1jwbB1 MET 157 HG3 -0.07 0.05 -0.04 -0.04 2.56 2.47 1jwbB1 MET 157 HE3 -0.07 -0.01 -0.14 -0.04 2.10 1.85 1jwbB1 GLU 158 H -0.08 0.70 0.25 -0.55 8.60 8.92 1jwbB1 GLU 158 HA -0.20 0.34 1.33 -0.75 4.29 5.01 1jwbB1 GLU 158 HB2 -0.09 -0.08 -0.01 -0.04 2.09 1.86 1jwbB1 GLU 158 HB3 -0.06 -0.02 0.13 -0.04 1.99 2.00 1jwbB1 GLU 158 HG2 -0.05 0.10 -0.15 -0.04 2.34 2.20 1jwbB1 GLU 158 HG3 -0.09 0.02 0.07 -0.04 2.34 2.30 1jwbB1 GLY 159 H -0.06 0.61 0.46 -0.55 8.43 8.89 1jwbB1 GLY 159 HA2 0.04 0.27 1.17 -0.51 4.01 4.98 1jwbB1 GLY 159 HA3 0.12 -0.02 0.45 -0.51 4.01 4.04 1jwbB1 GLN 160 H 0.07 0.61 0.47 -0.55 8.47 9.07 1jwbB1 GLN 160 HA 0.08 0.41 1.10 -0.75 4.36 5.20 1jwbB1 GLN 160 HB2 0.06 -0.11 -0.04 -0.04 2.15 2.02 1jwbB1 GLN 160 HB3 0.07 0.02 -0.14 -0.04 2.02 1.93 1jwbB1 GLN 160 HG2 0.05 0.07 -0.02 -0.04 2.40 2.46 1jwbB1 GLN 160 HG3 0.03 0.02 -0.34 -0.04 2.39 2.06 1jwbB1 GLN 160 HE21 -0.03 -0.01 -0.12 -0.04 6.97 6.77 1jwbB1 GLN 160 HE22 -0.01 -0.01 -0.12 -0.04 7.69 7.51 1jwbB1 ILE 161 H 0.05 0.62 0.41 -0.55 8.25 8.78 1jwbB1 ILE 161 HA 0.03 0.33 1.06 -0.75 4.18 4.85 1jwbB1 ILE 161 HB 0.03 0.01 0.03 -0.04 1.89 1.92 1jwbB1 ILE 161 HG12 -0.03 -0.05 -0.27 -0.04 1.49 1.10 1jwbB1 ILE 161 HG13 -0.03 0.12 0.00 -0.04 1.21 1.26 1jwbB1 ILE 161 HG23 0.04 -0.03 -0.03 -0.04 0.93 0.87 1jwbB1 ILE 161 HD13 -0.01 -0.02 -0.22 -0.04 0.88 0.59 1jwbB1 THR 162 H -0.04 0.62 0.40 -0.55 8.28 8.71 1jwbB1 THR 162 HA -0.16 0.31 0.77 -0.75 4.39 4.55 1jwbB1 THR 162 HB -0.29 -0.14 0.06 -0.04 4.32 3.91 1jwbB1 THR 162 HG23 -0.88 0.01 -0.13 -0.04 1.22 0.17 1jwbB1 VAL 163 H -0.26 0.68 0.19 -0.55 8.24 8.30 1jwbB1 VAL 163 HA -0.16 0.23 1.10 -0.75 4.13 4.55 1jwbB1 VAL 163 HB -0.12 -0.06 -0.27 -0.04 2.12 1.62 1jwbB1 VAL 163 HG13 -0.04 0.01 -0.25 -0.04 0.97 0.65 1jwbB1 VAL 163 HG23 -0.06 -0.01 -0.11 -0.04 0.95 0.73 1jwbB1 PHE 164 H -0.04 0.76 0.31 -0.55 8.34 8.82 1jwbB1 PHE 164 HA -0.20 0.12 0.98 -0.75 4.62 4.77 1jwbB1 PHE 164 HB2 -0.24 0.02 0.26 -0.04 3.15 3.15 1jwbB1 PHE 164 HB3 -0.85 -0.00 0.11 -0.04 3.06 2.28 1jwbB1 PHE 164 HD2 -0.04 0.18 -0.00 -0.04 7.28 7.37 1jwbB1 PHE 164 HE2 0.11 0.03 -0.24 -0.04 7.38 7.23 1jwbB1 PHE 164 HZ 0.27 0.00 -0.16 -0.04 7.32 7.39 1jwbB1 THR 165 H -0.07 0.16 0.08 -0.55 8.28 7.90 1jwbB1 THR 165 HA 0.07 0.22 0.78 -0.75 4.39 4.70 1jwbB1 THR 165 HB 0.05 0.14 0.09 -0.04 4.32 4.55 1jwbB1 THR 165 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 1jwbB1 TYR 166 H -0.29 -0.07 -0.11 -0.55 8.29 7.27 1jwbB1 TYR 166 HA 0.17 0.00 0.23 -0.75 4.56 4.21 1jwbB1 TYR 166 HB2 0.06 0.22 -0.24 -0.04 3.06 3.06 1jwbB1 TYR 166 HB3 0.06 0.05 0.15 -0.04 2.98 3.20 1jwbB1 TYR 166 HD2 0.25 0.09 -0.38 -0.04 7.15 7.07 1jwbB1 TYR 166 HE2 0.10 -0.04 -0.05 -0.04 6.85 6.82 1jwbB1 GLN 167 H 0.08 -0.10 -0.26 -0.55 8.47 7.64 1jwbB1 GLN 167 HA 0.08 0.21 0.64 -0.75 4.36 4.53 1jwbB1 GLN 167 HB2 0.05 -0.06 -0.04 -0.04 2.15 2.06 1jwbB1 GLN 167 HB3 0.05 -0.01 0.12 -0.04 2.02 2.14 1jwbB1 GLN 167 HG2 0.05 -0.11 -0.11 -0.04 2.40 2.19 1jwbB1 GLN 167 HG3 0.03 0.01 -0.01 -0.04 2.39 2.38 1jwbB1 GLN 167 HE21 0.06 0.06 -0.05 -0.04 6.97 7.00 1jwbB1 GLN 167 HE22 0.08 0.25 -0.25 -0.04 7.69 7.73 1jwbB1 ASP 168 H 0.05 0.13 0.14 -0.55 8.40 8.17 1jwbB1 ASP 168 HA 0.08 0.09 0.50 -0.75 4.63 4.55 1jwbB1 ASP 168 HB2 0.04 -0.02 0.14 -0.04 2.71 2.83 1jwbB1 ASP 168 HB3 0.04 0.01 0.04 -0.04 2.70 2.75 1jwbB1 GLY 169 H 0.08 0.19 0.17 -0.55 8.43 8.32 1jwbB1 GLY 169 HA2 0.05 -0.02 0.31 -0.51 4.01 3.84 1jwbB1 GLY 169 HA3 0.04 0.10 0.38 -0.51 4.01 4.02 1jwbB1 GLU 170 H 0.08 0.43 -0.50 -0.55 8.60 8.07 1jwbB1 GLU 170 HA 0.05 0.16 0.76 -0.75 4.29 4.52 1jwbB1 GLU 170 HB2 0.05 0.01 -0.03 -0.04 2.09 2.07 1jwbB1 GLU 170 HB3 0.08 0.09 0.02 -0.04 1.99 2.14 1jwbB1 GLU 170 HG2 0.09 0.30 -0.19 -0.04 2.34 2.50 1jwbB1 GLU 170 HG3 0.06 0.01 0.12 -0.04 2.34 2.49 1jwbB1 PRO 171 HA 0.05 -0.02 0.38 -0.51 4.44 4.34 1jwbB1 PRO 171 HB2 0.11 0.04 -0.21 -0.04 2.28 2.18 1jwbB1 PRO 171 HB3 0.05 0.01 -0.63 -0.04 2.02 1.42 1jwbB1 PRO 171 HG2 0.18 -0.06 -0.05 -0.04 2.03 2.05 1jwbB1 PRO 171 HG3 0.08 0.24 -0.19 -0.04 2.03 2.12 1jwbB1 PRO 171 HD2 0.06 0.04 0.26 -0.04 3.68 4.00 1jwbB1 PRO 171 HD3 0.05 0.22 0.23 -0.04 3.65 4.11 1jwbB1 CYS 172 H -0.02 -0.04 0.15 -0.55 8.50 8.04 1jwbB1 CYS 172 HA -0.19 0.29 0.80 -0.75 4.58 4.73 1jwbB1 CYS 172 HB2 0.11 0.09 0.13 -0.04 2.97 3.26 1jwbB1 CYS 172 HB3 0.02 0.22 -0.00 -0.04 2.97 3.16 1jwbB1 TYR 173 H -0.46 0.24 0.14 -0.55 8.29 7.67 1jwbB1 TYR 173 HA -0.42 0.21 0.37 -0.75 4.56 3.96 1jwbB1 TYR 173 HB2 -0.78 0.11 0.07 -0.04 3.06 2.42 1jwbB1 TYR 173 HB3 -0.28 -0.01 0.10 -0.04 2.98 2.75 1jwbB1 TYR 173 HD2 0.16 0.04 -0.16 -0.04 7.15 7.15 1jwbB1 TYR 173 HE2 0.14 0.02 -0.12 -0.04 6.85 6.85 1jwbB1 ARG 174 H -0.13 0.14 -0.07 -0.55 8.46 7.85 1jwbB1 ARG 174 HA -0.27 0.08 0.57 -0.75 4.34 3.96 1jwbB1 ARG 174 HB2 -0.10 0.08 0.10 -0.04 1.90 1.95 1jwbB1 ARG 174 HB3 -0.14 -0.06 0.05 -0.04 1.80 1.60 1jwbB1 ARG 174 HG2 -0.11 -0.04 0.04 -0.04 1.67 1.51 1jwbB1 ARG 174 HG3 -0.14 0.02 -0.03 -0.04 1.67 1.48 1jwbB1 ARG 174 HD2 -0.18 -0.06 0.04 -0.04 3.22 2.98 1jwbB1 ARG 174 HD3 -0.09 0.04 0.01 -0.04 3.22 3.14 1jwbB1 CYS 175 H -0.14 0.08 -0.40 -0.55 8.50 7.49 1jwbB1 CYS 175 HA -0.09 0.01 0.39 -0.75 4.58 4.14 1jwbB1 CYS 175 HB2 -0.02 0.39 0.06 -0.04 2.97 3.35 1jwbB1 CYS 175 HB3 -0.01 0.25 -0.03 -0.04 2.97 3.14 1jwbB1 LEU 176 H -0.19 0.14 -0.65 -0.55 8.37 7.12 1jwbB1 LEU 176 HA -0.05 0.17 0.69 -0.75 4.35 4.41 1jwbB1 LEU 176 HB2 0.06 0.01 -0.04 -0.04 1.64 1.64 1jwbB1 LEU 176 HB3 -0.23 0.12 0.12 -0.04 1.64 1.62 1jwbB1 LEU 176 HG 0.07 -0.03 -0.35 -0.04 1.64 1.29 1jwbB1 LEU 176 HD13 0.18 -0.00 -0.07 -0.04 0.93 1.00 1jwbB1 LEU 176 HD23 0.25 -0.01 -0.12 -0.04 0.89 0.97 1jwbB1 SER 177 H -0.58 0.49 0.25 -0.55 8.46 8.07 1jwbB1 SER 177 HA -1.44 0.07 0.23 -0.75 4.49 2.59 1jwbB1 SER 177 HB2 -0.53 -0.03 0.07 -0.04 3.95 3.43 1jwbB1 SER 177 HB3 -0.80 -0.00 0.03 -0.04 3.93 3.12 1jwbB1 ARG 178 H -0.32 0.54 -0.34 -0.55 8.46 7.79 1jwbB1 ARG 178 HA -0.24 0.07 0.53 -0.75 4.34 3.94 1jwbB1 ARG 178 HB2 -0.12 -0.01 0.10 -0.04 1.90 1.83 1jwbB1 ARG 178 HB3 -0.15 -0.13 0.09 -0.04 1.80 1.56 1jwbB1 ARG 178 HG2 -0.09 -0.10 -0.05 -0.04 1.67 1.39 1jwbB1 ARG 178 HG3 -0.13 0.08 0.01 -0.04 1.67 1.59 1jwbB1 ARG 178 HD2 -0.10 0.45 -0.07 -0.04 3.22 3.45 1jwbB1 ARG 178 HD3 -0.10 0.02 -0.53 -0.04 3.22 2.57 1jwbB1 LEU 179 H -0.29 0.51 -0.52 -0.55 8.37 7.52 1jwbB1 LEU 179 HA -0.04 0.08 0.43 -0.75 4.35 4.08 1jwbB1 LEU 179 HB2 0.09 0.14 0.09 -0.04 1.64 1.92 1jwbB1 LEU 179 HB3 0.07 -0.07 0.18 -0.04 1.64 1.77 1jwbB1 LEU 179 HG -0.05 0.12 0.05 -0.04 1.64 1.72 1jwbB1 LEU 179 HD13 0.03 -0.02 0.05 -0.04 0.93 0.94 1jwbB1 LEU 179 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 1jwbB1 PHE 180 H -0.38 0.46 -0.59 -0.55 8.34 7.28 1jwbB1 PHE 180 HA -0.01 0.08 0.36 -0.75 4.62 4.29 1jwbB1 PHE 180 HB2 -0.00 -0.13 0.08 -0.04 3.15 3.06 1jwbB1 PHE 180 HB3 -0.01 0.20 -0.06 -0.04 3.06 3.14 1jwbB1 PHE 180 HD2 -0.01 -0.00 -0.31 -0.04 7.28 6.92 1jwbB1 PHE 180 HE2 -0.01 -0.05 -0.17 -0.04 7.38 7.11 1jwbB1 PHE 180 HZ 0.03 -0.07 -0.12 -0.04 7.32 7.12 1jwbB1 GLY 181 H 0.20 0.15 0.03 -0.55 8.43 8.27 1jwbB1 GLY 181 HA2 0.05 0.10 0.15 -0.51 4.01 3.80 1jwbB1 GLY 181 HA3 0.11 0.02 0.20 -0.51 4.01 3.83 1jwbB1 GLU 189 HA 0.01 -0.03 0.21 -0.75 4.29 3.72 1jwbB1 GLU 189 HB2 0.01 -0.05 0.21 -0.04 2.09 2.23 1jwbB1 GLU 189 HB3 0.01 -0.01 0.09 -0.04 1.99 2.04 1jwbB1 GLU 189 HG2 0.01 0.02 0.07 -0.04 2.34 2.40 1jwbB1 GLU 189 HG3 0.01 -0.00 0.08 -0.04 2.34 2.39 1jwbB1 ALA 190 H 0.00 0.05 0.18 -0.55 8.40 8.09 1jwbB1 ALA 190 HA -0.00 0.08 0.83 -0.75 4.34 4.49 1jwbB1 ALA 190 HB3 -0.01 -0.02 0.18 -0.04 1.41 1.52 1jwbB1 GLY 191 H -0.01 0.07 0.13 -0.55 8.43 8.08 1jwbB1 GLY 191 HA2 -0.00 0.18 0.60 -0.51 4.01 4.28 1jwbB1 GLY 191 HA3 -0.01 0.02 0.34 -0.51 4.01 3.86 1jwbB1 VAL 192 H -0.00 0.31 0.14 -0.55 8.24 8.14 1jwbB1 VAL 192 HA -0.01 0.06 0.49 -0.75 4.13 3.91 1jwbB1 VAL 192 HB 0.00 0.09 -0.02 -0.04 2.12 2.15 1jwbB1 VAL 192 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.87 1jwbB1 VAL 192 HG23 0.01 0.02 -0.19 -0.04 0.95 0.74 1jwbB1 MET 193 H -0.01 0.55 0.18 -0.55 8.47 8.65 1jwbB1 MET 193 HA 0.00 0.11 0.84 -0.75 4.52 4.72 1jwbB1 MET 193 HB2 -0.01 0.03 0.09 -0.04 2.15 2.22 1jwbB1 MET 193 HB3 -0.01 -0.01 0.17 -0.04 2.03 2.13 1jwbB1 MET 193 HG2 -0.00 0.04 -0.01 -0.04 2.63 2.62 1jwbB1 MET 193 HG3 0.01 -0.07 -0.17 -0.04 2.56 2.29 1jwbB1 MET 193 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 1jwbB1 ALA 194 H 0.01 0.19 0.17 -0.55 8.40 8.22 1jwbB1 ALA 194 HA 0.02 -0.01 0.07 -0.75 4.34 3.67 1jwbB1 ALA 194 HB3 0.02 0.05 0.14 -0.04 1.41 1.58 1jwbB1 PRO 195 HA 0.05 0.08 0.45 -0.51 4.44 4.51 1jwbB1 PRO 195 HB2 0.07 0.04 -0.14 -0.04 2.28 2.20 1jwbB1 PRO 195 HB3 0.05 0.08 0.09 -0.04 2.02 2.20 1jwbB1 PRO 195 HG2 0.04 0.04 -0.02 -0.04 2.03 2.05 1jwbB1 PRO 195 HG3 0.03 0.10 0.05 -0.04 2.03 2.17 1jwbB1 PRO 195 HD2 0.02 -0.01 -0.05 -0.04 3.68 3.60 1jwbB1 PRO 195 HD3 0.02 0.18 0.15 -0.04 3.65 3.96 1jwbB1 LEU 196 H 0.05 0.48 -0.46 -0.55 8.37 7.89 1jwbB1 LEU 196 HA 0.19 0.03 0.40 -0.75 4.35 4.23 1jwbB1 LEU 196 HB2 0.02 -0.02 0.05 -0.04 1.64 1.65 1jwbB1 LEU 196 HB3 0.03 0.19 0.04 -0.04 1.64 1.86 1jwbB1 LEU 196 HG 0.06 -0.03 -0.31 -0.04 1.64 1.31 1jwbB1 LEU 196 HD13 0.05 -0.02 -0.20 -0.04 0.93 0.73 1jwbB1 LEU 196 HD23 -0.02 0.04 -0.34 -0.04 0.89 0.52 1jwbB1 ILE 197 H 0.05 0.48 -0.19 -0.55 8.25 8.04 1jwbB1 ILE 197 HA 0.05 -0.03 0.31 -0.75 4.18 3.75 1jwbB1 ILE 197 HB 0.03 0.19 0.06 -0.04 1.89 2.13 1jwbB1 ILE 197 HG12 0.02 -0.20 -0.15 -0.04 1.49 1.12 1jwbB1 ILE 197 HG13 0.03 -0.04 -0.26 -0.04 1.21 0.90 1jwbB1 ILE 197 HG23 0.02 0.02 -0.19 -0.04 0.93 0.74 1jwbB1 ILE 197 HD13 0.03 0.02 -0.14 -0.04 0.88 0.75 1jwbB1 GLY 198 H 0.06 0.21 -0.34 -0.55 8.43 7.81 1jwbB1 GLY 198 HA2 0.07 0.04 0.48 -0.51 4.01 4.10 1jwbB1 GLY 198 HA3 0.06 0.09 0.30 -0.51 4.01 3.95 1jwbB1 VAL 199 H 0.07 0.44 -0.13 -0.55 8.24 8.07 1jwbB1 VAL 199 HA -0.02 0.07 0.31 -0.75 4.13 3.73 1jwbB1 VAL 199 HB 0.10 0.07 0.16 -0.04 2.12 2.41 1jwbB1 VAL 199 HG13 -0.32 -0.01 -0.16 -0.04 0.97 0.44 1jwbB1 VAL 199 HG23 0.01 0.05 0.01 -0.04 0.95 0.98 1jwbB1 ILE 200 H 0.08 0.57 -0.05 -0.55 8.25 8.30 1jwbB1 ILE 200 HA 0.05 0.06 0.33 -0.75 4.18 3.86 1jwbB1 ILE 200 HB 0.07 0.00 0.03 -0.04 1.89 1.96 1jwbB1 ILE 200 HG12 0.17 0.09 0.04 -0.04 1.49 1.75 1jwbB1 ILE 200 HG13 0.10 0.03 0.12 -0.04 1.21 1.42 1jwbB1 ILE 200 HG23 0.06 0.00 -0.09 -0.04 0.93 0.86 1jwbB1 ILE 200 HD13 0.14 -0.00 -0.18 -0.04 0.88 0.80 1jwbB1 GLY 201 H 0.05 0.60 -0.21 -0.55 8.43 8.33 1jwbB1 GLY 201 HA2 0.04 -0.02 0.41 -0.51 4.01 3.93 1jwbB1 GLY 201 HA3 0.06 0.09 0.31 -0.51 4.01 3.95 1jwbB1 SER 202 H 0.05 0.58 -0.28 -0.55 8.46 8.26 1jwbB1 SER 202 HA 0.07 0.06 0.42 -0.75 4.49 4.28 1jwbB1 SER 202 HB2 -0.06 0.06 0.08 -0.04 3.95 3.99 1jwbB1 SER 202 HB3 -0.21 -0.04 0.03 -0.04 3.93 3.67 1jwbB1 LEU 203 H -0.01 0.49 -0.21 -0.55 8.37 8.09 1jwbB1 LEU 203 HA -0.04 0.03 0.38 -0.75 4.35 3.96 1jwbB1 LEU 203 HB2 0.01 0.10 0.13 -0.04 1.64 1.83 1jwbB1 LEU 203 HB3 -0.01 -0.06 -0.06 -0.04 1.64 1.47 1jwbB1 LEU 203 HG -0.04 0.18 0.02 -0.04 1.64 1.75 1jwbB1 LEU 203 HD13 0.02 -0.04 -0.14 -0.04 0.93 0.74 1jwbB1 LEU 203 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.71 1jwbB1 GLN 204 H 0.02 0.60 -0.19 -0.55 8.47 8.36 1jwbB1 GLN 204 HA 0.01 -0.03 0.38 -0.75 4.36 3.96 1jwbB1 GLN 204 HB2 0.03 0.15 0.14 -0.04 2.15 2.43 1jwbB1 GLN 204 HB3 0.03 -0.04 -0.07 -0.04 2.02 1.89 1jwbB1 GLN 204 HG2 0.02 -0.04 -0.18 -0.04 2.40 2.16 1jwbB1 GLN 204 HG3 0.03 0.20 -0.02 -0.04 2.39 2.56 1jwbB1 GLN 204 HE21 0.03 0.15 -0.09 -0.04 6.97 7.01 1jwbB1 GLN 204 HE22 0.03 0.14 -0.16 -0.04 7.69 7.66 1jwbB1 ALA 205 H 0.04 0.61 -0.16 -0.55 8.40 8.34 1jwbB1 ALA 205 HA 0.04 -0.02 0.30 -0.75 4.34 3.91 1jwbB1 ALA 205 HB3 0.08 0.05 0.07 -0.04 1.41 1.57 1jwbB1 MET 206 H -0.01 0.54 -0.29 -0.55 8.47 8.15 1jwbB1 MET 206 HA -0.02 0.03 0.29 -0.75 4.52 4.07 1jwbB1 MET 206 HB2 -0.07 0.03 0.06 -0.04 2.15 2.13 1jwbB1 MET 206 HB3 -0.04 0.07 0.15 -0.04 2.03 2.16 1jwbB1 MET 206 HG2 -0.06 -0.04 -0.07 -0.04 2.63 2.41 1jwbB1 MET 206 HG3 -0.03 -0.01 -0.27 -0.04 2.56 2.21 1jwbB1 MET 206 HE3 -0.09 -0.00 -0.06 -0.04 2.10 1.91 1jwbB1 GLU 207 H -0.01 0.59 -0.08 -0.55 8.60 8.56 1jwbB1 GLU 207 HA -0.00 0.02 0.32 -0.75 4.29 3.87 1jwbB1 GLU 207 HB2 -0.01 0.10 0.12 -0.04 2.09 2.26 1jwbB1 GLU 207 HB3 -0.01 -0.08 -0.03 -0.04 1.99 1.82 1jwbB1 GLU 207 HG2 -0.03 0.14 0.02 -0.04 2.34 2.43 1jwbB1 GLU 207 HG3 -0.03 -0.08 -0.05 -0.04 2.34 2.14 1jwbB1 ALA 208 H 0.02 0.63 -0.23 -0.55 8.40 8.27 1jwbB1 ALA 208 HA 0.04 -0.02 0.35 -0.75 4.34 3.95 1jwbB1 ALA 208 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 1jwbB1 ILE 209 H 0.04 0.69 -0.08 -0.55 8.25 8.35 1jwbB1 ILE 209 HA 0.07 0.01 0.28 -0.75 4.18 3.79 1jwbB1 ILE 209 HB 0.04 0.11 0.12 -0.04 1.89 2.11 1jwbB1 ILE 209 HG12 0.04 0.01 -0.05 -0.04 1.49 1.45 1jwbB1 ILE 209 HG13 0.04 -0.03 0.02 -0.04 1.21 1.20 1jwbB1 ILE 209 HG23 0.08 -0.01 -0.24 -0.04 0.93 0.73 1jwbB1 ILE 209 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.70 1jwbB1 LYS 210 H 0.07 0.59 -0.19 -0.55 8.42 8.34 1jwbB1 LYS 210 HA 0.22 -0.03 0.43 -0.75 4.32 4.18 1jwbB1 LYS 210 HB2 0.04 -0.01 0.11 -0.04 1.87 1.96 1jwbB1 LYS 210 HB3 0.04 0.14 -0.08 -0.04 1.79 1.85 1jwbB1 LYS 210 HG2 0.07 0.00 -0.06 -0.04 1.46 1.43 1jwbB1 LYS 210 HG3 0.07 0.09 0.00 -0.04 1.46 1.58 1jwbB1 LYS 210 HD2 -0.04 -0.10 -0.14 -0.04 1.69 1.38 1jwbB1 LYS 210 HD3 -0.01 -0.09 -0.27 -0.04 1.68 1.27 1jwbB1 LYS 210 HE2 -0.02 0.02 -0.32 -0.04 2.99 2.63 1jwbB1 LYS 210 HE3 -0.08 -0.08 -0.08 -0.04 2.99 2.71 1jwbB1 MET 211 H 0.05 0.70 -0.10 -0.55 8.47 8.58 1jwbB1 MET 211 HA 0.04 -0.02 0.36 -0.75 4.52 4.14 1jwbB1 MET 211 HB2 0.04 0.14 0.19 -0.04 2.15 2.48 1jwbB1 MET 211 HB3 0.05 0.02 -0.05 -0.04 2.03 2.00 1jwbB1 MET 211 HG2 0.02 0.00 -0.04 -0.04 2.63 2.58 1jwbB1 MET 211 HG3 0.03 -0.08 -0.08 -0.04 2.56 2.39 1jwbB1 MET 211 HE3 0.04 0.01 0.01 -0.04 2.10 2.12 1jwbB1 LEU 212 H 0.06 0.69 -0.07 -0.55 8.37 8.51 1jwbB1 LEU 212 HA 0.04 0.01 0.25 -0.75 4.35 3.89 1jwbB1 LEU 212 HB2 0.06 0.06 0.03 -0.04 1.64 1.75 1jwbB1 LEU 212 HB3 0.03 0.01 -0.10 -0.04 1.64 1.54 1jwbB1 LEU 212 HG 0.05 0.10 -0.06 -0.04 1.64 1.69 1jwbB1 LEU 212 HD13 0.05 -0.03 -0.16 -0.04 0.93 0.74 1jwbB1 LEU 212 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.79 1jwbB1 ALA 213 H 0.09 0.46 -0.38 -0.55 8.40 8.03 1jwbB1 ALA 213 HA -0.03 0.20 0.86 -0.75 4.34 4.62 1jwbB1 ALA 213 HB3 -0.01 -0.03 0.07 -0.04 1.41 1.40 1jwbB1 GLY 214 H 0.06 0.46 -0.34 -0.55 8.43 8.07 1jwbB1 GLY 214 HA2 0.05 -0.02 0.31 -0.51 4.01 3.84 1jwbB1 GLY 214 HA3 0.04 -0.05 0.53 -0.51 4.01 4.02 1jwbB1 TYR 215 H 0.20 0.52 -0.06 -0.55 8.29 8.40 1jwbB1 TYR 215 HA 0.04 0.08 0.75 -0.75 4.56 4.67 1jwbB1 TYR 215 HB2 0.16 0.13 -0.14 -0.04 3.06 3.17 1jwbB1 TYR 215 HB3 0.14 -0.06 0.04 -0.04 2.98 3.06 1jwbB1 TYR 215 HD2 0.07 0.10 -0.10 -0.04 7.15 7.17 1jwbB1 TYR 215 HE2 -0.00 -0.14 -0.15 -0.04 6.85 6.52 1jwbB1 GLY 216 H -0.15 0.10 0.14 -0.55 8.43 7.97 1jwbB1 GLY 216 HA2 -0.18 -0.04 0.31 -0.51 4.01 3.59 1jwbB1 GLY 216 HA3 -0.23 0.01 0.39 -0.51 4.01 3.67 1jwbB1 LYS 217 H -0.09 0.12 0.12 -0.55 8.42 8.01 1jwbB1 LYS 217 HA -0.03 0.27 0.91 -0.75 4.32 4.72 1jwbB1 LYS 217 HB2 -0.04 -0.01 -0.08 -0.04 1.87 1.70 1jwbB1 LYS 217 HB3 -0.05 -0.09 0.10 -0.04 1.79 1.71 1jwbB1 LYS 217 HG2 -0.03 0.23 -0.40 -0.04 1.46 1.21 1jwbB1 LYS 217 HG3 -0.03 -0.01 -0.03 -0.04 1.46 1.35 1jwbB1 LYS 217 HD2 -0.04 -0.06 -0.03 -0.04 1.69 1.52 1jwbB1 LYS 217 HD3 -0.04 -0.03 -0.08 -0.04 1.68 1.49 1jwbB1 LYS 217 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1jwbB1 LYS 217 HE3 -0.02 -0.06 -0.03 -0.04 2.99 2.85 1jwbB1 PRO 218 HA -0.03 0.06 0.30 -0.51 4.44 4.27 1jwbB1 PRO 218 HB2 -0.03 -0.07 -0.10 -0.04 2.28 2.03 1jwbB1 PRO 218 HB3 -0.01 0.11 -0.01 -0.04 2.02 2.08 1jwbB1 PRO 218 HG2 -0.02 -0.05 0.04 -0.04 2.03 1.96 1jwbB1 PRO 218 HG3 -0.00 0.11 0.01 -0.04 2.03 2.11 1jwbB1 PRO 218 HD2 -0.01 0.07 0.18 -0.04 3.68 3.87 1jwbB1 PRO 218 HD3 -0.01 0.30 0.08 -0.04 3.65 3.98 1jwbB1 ALA 219 H -0.05 0.11 0.07 -0.55 8.40 7.98 1jwbB1 ALA 219 HA -0.05 0.21 0.54 -0.75 4.34 4.28 1jwbB1 ALA 219 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.41 1jwbB1 SER 220 H -0.06 0.51 -0.38 -0.55 8.46 7.99 1jwbB1 SER 220 HA -0.17 0.31 0.98 -0.75 4.49 4.86 1jwbB1 SER 220 HB2 -0.05 -0.09 0.12 -0.04 3.95 3.89 1jwbB1 SER 220 HB3 -0.07 -0.05 -0.02 -0.04 3.93 3.74 1jwbB1 GLY 221 H -0.07 0.16 0.23 -0.55 8.43 8.20 1jwbB1 GLY 221 HA2 0.01 0.08 0.45 -0.51 4.01 4.04 1jwbB1 GLY 221 HA3 -0.01 0.11 0.58 -0.51 4.01 4.18 1jwbB1 LYS 222 H -0.07 0.27 -0.25 -0.55 8.42 7.82 1jwbB1 LYS 222 HA 0.00 0.11 0.68 -0.75 4.32 4.36 1jwbB1 LYS 222 HB2 -0.00 0.02 -0.18 -0.04 1.87 1.67 1jwbB1 LYS 222 HB3 -0.01 0.06 -0.35 -0.04 1.79 1.45 1jwbB1 LYS 222 HG2 -0.04 0.00 -0.39 -0.04 1.46 0.99 1jwbB1 LYS 222 HG3 -0.02 -0.04 -0.33 -0.04 1.46 1.02 1jwbB1 LYS 222 HD2 -0.01 -0.04 -0.17 -0.04 1.69 1.43 1jwbB1 LYS 222 HD3 -0.02 0.10 -0.17 -0.04 1.68 1.54 1jwbB1 LYS 222 HE2 -0.04 0.03 -0.05 -0.04 2.99 2.90 1jwbB1 LYS 222 HE3 -0.03 -0.06 -0.10 -0.04 2.99 2.76 1jwbB1 ILE 223 H 0.02 0.68 0.26 -0.55 8.25 8.65 1jwbB1 ILE 223 HA 0.01 0.21 0.80 -0.75 4.18 4.45 1jwbB1 ILE 223 HB 0.04 -0.05 0.14 -0.04 1.89 1.97 1jwbB1 ILE 223 HG12 0.09 0.01 -0.07 -0.04 1.49 1.47 1jwbB1 ILE 223 HG13 0.06 0.00 -0.16 -0.04 1.21 1.08 1jwbB1 ILE 223 HG23 0.05 -0.02 -0.28 -0.04 0.93 0.64 1jwbB1 ILE 223 HD13 0.08 -0.01 -0.10 -0.04 0.88 0.81 1jwbB1 VAL 224 H 0.02 0.72 0.30 -0.55 8.24 8.73 1jwbB1 VAL 224 HA 0.06 0.18 0.93 -0.75 4.13 4.54 1jwbB1 VAL 224 HB 0.05 -0.08 0.22 -0.04 2.12 2.26 1jwbB1 VAL 224 HG13 0.11 -0.01 -0.14 -0.04 0.97 0.90 1jwbB1 VAL 224 HG23 -0.00 0.03 -0.04 -0.04 0.95 0.89 1jwbB1 MET 225 H 0.10 0.85 0.39 -0.55 8.47 9.27 1jwbB1 MET 225 HA 0.07 0.30 1.08 -0.75 4.52 5.21 1jwbB1 MET 225 HB2 0.04 -0.01 -0.06 -0.04 2.15 2.08 1jwbB1 MET 225 HB3 0.03 -0.08 0.15 -0.04 2.03 2.10 1jwbB1 MET 225 HG2 0.00 0.10 0.06 -0.04 2.63 2.75 1jwbB1 MET 225 HG3 -0.00 -0.03 -0.05 -0.04 2.56 2.44 1jwbB1 MET 225 HE3 -0.02 -0.01 -0.11 -0.04 2.10 1.91 1jwbB1 TYR 226 H 0.09 0.68 0.36 -0.55 8.29 8.87 1jwbB1 TYR 226 HA -0.46 0.29 1.01 -0.75 4.56 4.65 1jwbB1 TYR 226 HB2 -0.01 0.06 -0.08 -0.04 3.06 2.99 1jwbB1 TYR 226 HB3 -0.06 -0.09 0.15 -0.04 2.98 2.95 1jwbB1 TYR 226 HD2 -0.65 0.08 -0.08 -0.04 7.15 6.46 1jwbB1 TYR 226 HE2 -0.16 0.00 -0.09 -0.04 6.85 6.56 1jwbB1 ASP 227 H -0.29 0.86 0.26 -0.55 8.40 8.69 1jwbB1 ASP 227 HA -0.31 0.18 0.99 -0.75 4.63 4.74 1jwbB1 ASP 227 HB2 -0.13 0.07 0.02 -0.04 2.71 2.62 1jwbB1 ASP 227 HB3 -0.16 -0.08 0.22 -0.04 2.70 2.64 1jwbB1 ALA 228 H -0.63 0.73 0.29 -0.55 8.40 8.25 1jwbB1 ALA 228 HA -0.58 0.08 0.32 -0.75 4.34 3.40 1jwbB1 ALA 228 HB3 -0.42 0.00 0.06 -0.04 1.41 1.02 1jwbB1 MET 229 H -0.21 0.12 -0.10 -0.55 8.47 7.73 1jwbB1 MET 229 HA -0.08 0.09 0.44 -0.75 4.52 4.21 1jwbB1 MET 229 HB2 -0.11 -0.06 0.09 -0.04 2.15 2.03 1jwbB1 MET 229 HB3 -0.07 0.07 -0.06 -0.04 2.03 1.93 1jwbB1 MET 229 HG2 -0.10 -0.08 0.08 -0.04 2.63 2.50 1jwbB1 MET 229 HG3 -0.07 0.01 0.03 -0.04 2.56 2.49 1jwbB1 MET 229 HE3 -0.04 0.01 0.01 -0.04 2.10 2.04 1jwbB1 THR 230 H -0.12 0.08 -0.27 -0.55 8.28 7.41 1jwbB1 THR 230 HA -0.03 0.28 0.99 -0.75 4.39 4.87 1jwbB1 THR 230 HB -0.03 0.05 0.12 -0.04 4.32 4.42 1jwbB1 THR 230 HG23 -0.04 -0.01 -0.09 -0.04 1.22 1.04 1jwbB1 CYS 231 H -0.08 0.15 -0.31 -0.55 8.50 7.71 1jwbB1 CYS 231 HA 0.05 -0.03 0.31 -0.75 4.58 4.15 1jwbB1 CYS 231 HB2 0.05 0.00 -0.06 -0.04 2.97 2.93 1jwbB1 CYS 231 HB3 0.06 0.12 0.20 -0.04 2.97 3.31 1jwbB1 GLN 232 H -0.14 0.23 -0.02 -0.55 8.47 7.99 1jwbB1 GLN 232 HA 0.08 0.26 0.93 -0.75 4.36 4.88 1jwbB1 GLN 232 HB2 -0.05 -0.13 -0.05 -0.04 2.15 1.88 1jwbB1 GLN 232 HB3 0.02 0.01 -0.02 -0.04 2.02 1.99 1jwbB1 GLN 232 HG2 0.02 0.07 -0.05 -0.04 2.40 2.41 1jwbB1 GLN 232 HG3 -0.02 0.10 -0.27 -0.04 2.39 2.16 1jwbB1 GLN 232 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1jwbB1 GLN 232 HE22 -0.04 -0.09 -0.04 -0.04 7.69 7.48 1jwbB1 PHE 233 H 0.20 0.36 0.16 -0.55 8.34 8.51 1jwbB1 PHE 233 HA 0.09 0.33 1.12 -0.75 4.62 5.41 1jwbB1 PHE 233 HB2 0.02 -0.01 0.08 -0.04 3.15 3.21 1jwbB1 PHE 233 HB3 0.02 0.03 -0.04 -0.04 3.06 3.02 1jwbB1 PHE 233 HD2 0.02 0.03 -0.17 -0.04 7.28 7.12 1jwbB1 PHE 233 HE2 -0.20 0.01 -0.14 -0.04 7.38 7.01 1jwbB1 PHE 233 HZ -0.49 -0.01 -0.11 -0.04 7.32 6.66 1jwbB1 ARG 234 H 0.11 0.61 0.36 -0.55 8.46 8.99 1jwbB1 ARG 234 HA 0.07 0.16 0.87 -0.75 4.34 4.68 1jwbB1 ARG 234 HB2 0.03 -0.04 0.08 -0.04 1.90 1.93 1jwbB1 ARG 234 HB3 0.03 0.04 -0.01 -0.04 1.80 1.82 1jwbB1 ARG 234 HG2 0.03 -0.09 -0.34 -0.04 1.67 1.23 1jwbB1 ARG 234 HG3 0.01 -0.01 -0.08 -0.04 1.67 1.55 1jwbB1 ARG 234 HD2 0.02 0.00 0.01 -0.04 3.22 3.22 1jwbB1 ARG 234 HD3 0.04 0.12 0.12 -0.04 3.22 3.46 1jwbB1 GLU 235 H 0.04 0.23 0.12 -0.55 8.60 8.45 1jwbB1 GLU 235 HA 0.04 0.41 1.17 -0.75 4.29 5.16 1jwbB1 GLU 235 HB2 0.02 -0.03 0.14 -0.04 2.09 2.18 1jwbB1 GLU 235 HB3 0.01 0.05 -0.04 -0.04 1.99 1.96 1jwbB1 GLU 235 HG2 0.03 0.05 0.01 -0.04 2.34 2.38 1jwbB1 GLU 235 HG3 0.06 -0.11 -0.37 -0.04 2.34 1.88 1jwbB1 MET 236 H 0.03 0.50 0.22 -0.55 8.47 8.67 1jwbB1 MET 236 HA 0.02 0.08 0.75 -0.75 4.52 4.62 1jwbB1 MET 236 HB2 0.03 -0.04 0.03 -0.04 2.15 2.13 1jwbB1 MET 236 HB3 0.02 0.04 0.04 -0.04 2.03 2.09 1jwbB1 MET 236 HG2 0.03 -0.01 -0.11 -0.04 2.63 2.50 1jwbB1 MET 236 HG3 0.02 -0.01 -0.04 -0.04 2.56 2.49 1jwbB1 MET 236 HE3 0.01 -0.01 -0.07 -0.04 2.10 1.99 1jwbB1 LYS 237 H 0.01 0.11 0.17 -0.55 8.42 8.15 1jwbB1 LYS 237 HA 0.01 0.20 0.64 -0.75 4.32 4.42 1jwbB1 LYS 237 HB2 0.01 0.02 0.11 -0.04 1.87 1.96 1jwbB1 LYS 237 HB3 0.01 -0.08 0.15 -0.04 1.79 1.83 1jwbB1 LYS 237 HG2 0.01 -0.11 -0.41 -0.04 1.46 0.91 1jwbB1 LYS 237 HG3 0.01 0.24 0.00 -0.04 1.46 1.67 1jwbB1 LYS 237 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 1jwbB1 LYS 237 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.55 1jwbB1 LYS 237 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.86 1jwbB1 LYS 237 HE3 0.01 0.09 0.00 -0.04 2.99 3.05 1jwbB1 LEU 238 H 0.02 0.88 0.08 -0.55 8.37 8.79 1jwbB1 LEU 238 HA 0.03 0.11 0.82 -0.75 4.35 4.56 1jwbB1 LEU 238 HB2 0.05 -0.01 -0.27 -0.04 1.64 1.37 1jwbB1 LEU 238 HB3 0.04 -0.08 -0.24 -0.04 1.64 1.32 1jwbB1 LEU 238 HG 0.09 0.01 -0.35 -0.04 1.64 1.35 1jwbB1 LEU 238 HD13 0.06 -0.02 -0.18 -0.04 0.93 0.76 1jwbB1 LEU 238 HD23 0.22 -0.02 -0.21 -0.04 0.89 0.84 1jwbB1 MET 239 H 0.02 0.17 0.07 -0.55 8.47 8.18 1jwbB1 MET 239 HA 0.03 0.22 0.94 -0.75 4.52 4.94 1jwbB1 MET 239 HB2 0.01 -0.02 -0.05 -0.04 2.15 2.05 1jwbB1 MET 239 HB3 0.01 0.06 0.02 -0.04 2.03 2.09 1jwbB1 MET 239 HG2 0.02 -0.04 -0.21 -0.04 2.63 2.35 1jwbB1 MET 239 HG3 0.01 -0.00 -0.04 -0.04 2.56 2.48 1jwbB1 MET 239 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 1jwbB1 ARG 240 H 0.02 0.22 0.11 -0.55 8.46 8.26 1jwbB1 ARG 240 HA 0.02 -0.12 0.37 -0.75 4.34 3.85 1jwbB1 ARG 240 HB2 0.03 0.14 -0.19 -0.04 1.90 1.84 1jwbB1 ARG 240 HB3 0.02 0.02 -0.01 -0.04 1.80 1.79 1jwbB1 ARG 240 HG2 0.01 0.02 -0.38 -0.04 1.67 1.28 1jwbB1 ARG 240 HG3 0.01 -0.18 -0.16 -0.04 1.67 1.29 1jwbB1 ARG 240 HD2 0.06 0.16 -0.59 -0.04 3.22 2.81 1jwbB1 ARG 240 HD3 0.04 -0.04 -0.20 -0.04 3.22 2.97 1jwbB1 ASN 241 H -0.02 -0.00 0.14 -0.55 8.53 8.10 1jwbB1 ASN 241 HA -0.01 0.27 0.81 -0.75 4.76 5.08 1jwbB1 ASN 241 HB2 -0.03 0.17 0.07 -0.04 2.88 3.05 1jwbB1 ASN 241 HB3 -0.05 -0.15 0.17 -0.04 2.79 2.73 1jwbB1 ASN 241 HD21 -0.04 0.06 -0.24 -0.04 7.03 6.77 1jwbB1 ASN 241 HD22 -0.06 -0.06 -0.13 -0.04 7.74 7.45 1jwbB1 PRO 242 HA -0.00 0.12 0.30 -0.51 4.44 4.35 1jwbB1 PRO 242 HB2 -0.01 0.02 -0.08 -0.04 2.28 2.18 1jwbB1 PRO 242 HB3 -0.00 0.07 0.06 -0.04 2.02 2.10 1jwbB1 PRO 242 HG2 -0.01 -0.03 0.04 -0.04 2.03 1.99 1jwbB1 PRO 242 HG3 -0.00 0.08 0.07 -0.04 2.03 2.13 1jwbB1 PRO 242 HD2 -0.01 0.12 0.33 -0.04 3.68 4.08 1jwbB1 PRO 242 HD3 -0.00 0.23 0.14 -0.04 3.65 3.98 1jwbB1 GLY 243 H -0.02 0.07 -0.39 -0.55 8.43 7.54 1jwbB1 GLY 243 HA2 -0.03 0.21 0.74 -0.51 4.01 4.42 1jwbB1 GLY 243 HA3 -0.03 -0.01 0.25 -0.51 4.01 3.72 1jwbB1 CYS 244 H -0.05 0.93 -0.21 -0.55 8.50 8.63 1jwbB1 CYS 244 HA -0.08 0.01 0.39 -0.75 4.58 4.14 1jwbB1 CYS 244 HB2 -0.08 0.03 0.10 -0.04 2.97 2.98 1jwbB1 CYS 244 HB3 -0.09 0.14 -0.04 -0.04 2.97 2.94 1jwbB1 GLU 245 H -0.08 0.10 0.17 -0.55 8.60 8.24 1jwbB1 GLU 245 HA -0.06 0.17 0.34 -0.75 4.29 3.99 1jwbB1 GLU 245 HB2 -0.08 -0.12 0.08 -0.04 2.09 1.93 1jwbB1 GLU 245 HB3 -0.06 0.05 0.03 -0.04 1.99 1.98 1jwbB1 GLU 245 HG2 -0.05 0.01 0.04 -0.04 2.34 2.30 1jwbB1 GLU 245 HG3 -0.05 0.12 0.08 -0.04 2.34 2.44 1jwbB1 VAL 246 H -0.15 -0.11 -0.17 -0.55 8.24 7.27 1jwbB1 VAL 246 HA -0.18 0.24 0.61 -0.75 4.13 4.05 1jwbB1 VAL 246 HB -0.24 -0.23 0.07 -0.04 2.12 1.67 1jwbB1 VAL 246 HG13 -0.61 0.05 -0.23 -0.04 0.97 0.14 1jwbB1 VAL 246 HG23 -0.10 -0.00 -0.03 -0.04 0.95 0.78 1jwbB1 CYS 247 H -0.26 -0.15 -0.13 -0.55 8.50 7.41 1jwbB1 CYS 247 HA -0.52 0.35 0.81 -0.75 4.58 4.47 1jwbB1 CYS 247 HB2 -0.06 0.17 0.08 -0.04 2.97 3.12 1jwbB1 CYS 247 HB3 -0.43 -0.14 -0.04 -0.04 2.97 2.32 1jwbB1 GLY 248 H -0.12 0.27 -0.49 -0.55 8.43 7.55 1jwbB1 GLY 248 HA2 -0.03 0.07 0.11 -0.51 4.01 3.65 1jwbB1 GLY 248 HA3 -0.04 0.08 0.04 -0.51 4.01 3.58