============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TRP 3 1.040 -10.894 21.264 -14.277 -99.200 -91.000 TRP6 3 1.020 -11.370 21.789 -12.025 -99.200 -91.000 PHE 7 1.000 -1.881 26.837 -11.407 -99.200 -91.000 TRP 11 1.040 -3.103 17.212 -7.944 -99.200 -91.000 TRP6 11 1.020 -4.239 15.473 -9.081 -99.200 -91.000 TRP 31 1.040 4.862 15.366 -22.607 -99.200 -91.000 TRP6 31 1.020 4.880 13.507 -24.069 -99.200 -91.000 HIS 44 0.900 -5.530 6.310 -25.219 -99.200 -91.000 TYR 52 0.840 -1.276 5.194 -16.811 -99.200 -91.000 HIS 82 0.900 7.917 -6.206 -15.554 -99.200 -91.000 PHE 84 1.000 3.639 4.643 -13.391 -99.200 -91.000 HIS 103 0.900 23.179 2.735 -37.656 -99.200 -91.000 HIS 115 0.900 -2.751 2.606 -21.505 -99.200 -91.000 PHE 116 1.000 2.529 3.517 -26.248 -99.200 -91.000 TYR 122 0.840 4.712 7.799 -26.199 -99.200 -91.000 PHE 131 1.000 14.927 11.310 -37.347 -99.200 -91.000 TRP 134 1.040 4.847 1.284 -37.794 -99.200 -91.000 TRP6 134 1.020 2.578 1.374 -38.444 -99.200 -91.000 PHE 146 1.000 -14.364 -11.612 -40.504 -99.200 -91.000 PHE 160 1.000 3.267 7.423 -41.339 -99.200 -91.000 PHE 184 1.000 -11.820 1.479 -19.615 -99.200 -91.000 TRP 197 1.040 -17.610 2.578 -31.112 -99.200 -91.000 TRP6 197 1.020 -17.121 4.218 -29.480 -99.200 -91.000 HIS 210 0.900 -21.241 2.441 -16.588 -99.200 -91.000 TYR 213 0.840 -16.548 -10.588 -22.364 -99.200 -91.000 TYR 224 0.840 -8.162 -11.754 -37.363 -99.200 -91.000 HIS 244 0.900 -2.554 -16.158 -25.511 -99.200 -91.000 TYR 250 0.840 -8.296 -0.188 -16.920 -99.200 -91.000 TRP 253 1.040 -5.888 -5.428 -9.799 -99.200 -91.000 TRP6 253 1.020 -5.163 -3.184 -9.938 -99.200 -91.000 HIS 261 0.900 5.120 0.185 -25.355 -99.200 -91.000 PHE 262 1.000 8.802 -2.032 -35.025 -99.200 -91.000 PHE 271 1.000 13.743 6.096 -47.269 -99.200 -91.000 PHE 277 1.000 8.776 13.423 -45.872 -99.200 -91.000 TRP 285 1.040 -1.659 20.397 -44.242 -99.200 -91.000 TRP6 285 1.020 -0.925 19.372 -42.239 -99.200 -91.000 HIS 297 0.900 -17.296 15.933 -42.258 -99.200 -91.000 PHE 301 1.000 -10.801 20.583 -39.946 -99.200 -91.000 TYR 336 0.840 -1.456 7.523 -3.379 -99.200 -91.000 TRP 340 1.040 -9.114 19.417 -8.020 -99.200 -91.000 TRP6 340 1.020 -8.442 18.204 -9.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x0aA1 MET 1 HA -0.22 -0.06 0.22 -0.75 4.52 3.71 1x0aA1 MET 1 HB2 -0.05 -0.05 0.07 -0.04 2.15 2.09 1x0aA1 MET 1 HB3 -0.06 -0.04 0.04 -0.04 2.03 1.94 1x0aA1 MET 1 HG2 -0.21 -0.02 0.02 -0.04 2.63 2.38 1x0aA1 MET 1 HG3 -0.18 -0.04 -0.02 -0.04 2.56 2.28 1x0aA1 MET 1 HE3 -0.34 -0.03 0.06 -0.04 2.10 1.75 1x0aA1 ARG 2 H -0.30 0.10 0.09 -0.55 8.46 7.81 1x0aA1 ARG 2 HA -0.07 0.23 0.72 -0.75 4.34 4.46 1x0aA1 ARG 2 HB2 -0.14 0.01 0.03 -0.04 1.90 1.75 1x0aA1 ARG 2 HB3 -0.05 -0.08 -0.27 -0.04 1.80 1.35 1x0aA1 ARG 2 HG2 -0.01 -0.08 -0.38 -0.04 1.67 1.16 1x0aA1 ARG 2 HG3 -0.06 -0.07 -0.25 -0.04 1.67 1.25 1x0aA1 ARG 2 HD2 -0.06 -0.03 -0.02 -0.04 3.22 3.06 1x0aA1 ARG 2 HD3 -0.03 0.25 -0.22 -0.04 3.22 3.18 1x0aA1 TRP 3 H 0.20 0.77 0.32 -0.55 7.97 8.71 1x0aA1 TRP 3 HA -0.02 0.21 0.93 -0.75 4.62 4.99 1x0aA1 TRP 3 HB2 0.04 -0.04 -0.06 -0.04 3.23 3.13 1x0aA1 TRP 3 HB3 -0.02 -0.12 0.01 -0.04 3.23 3.06 1x0aA1 TRP 3 HD1 0.08 0.12 -0.04 -0.04 7.22 7.33 1x0aA1 TRP 3 HE1 0.08 0.07 -0.08 -0.04 10.20 10.23 1x0aA1 TRP 3 HE3 0.02 -0.19 -0.02 -0.04 7.59 7.35 1x0aA1 TRP 3 HZ2 0.06 -0.01 -0.08 -0.04 7.44 7.36 1x0aA1 TRP 3 HZ3 0.35 0.08 -0.06 -0.04 7.13 7.46 1x0aA1 TRP 3 HH2 0.23 -0.02 -0.07 -0.04 7.19 7.29 1x0aA1 ARG 4 H 0.09 0.04 0.16 -0.55 8.46 8.19 1x0aA1 ARG 4 HA -0.06 0.18 0.57 -0.75 4.34 4.28 1x0aA1 ARG 4 HB2 -0.29 -0.10 0.25 -0.04 1.90 1.71 1x0aA1 ARG 4 HB3 -0.40 -0.05 0.10 -0.04 1.80 1.41 1x0aA1 ARG 4 HG2 -0.23 0.12 0.03 -0.04 1.67 1.55 1x0aA1 ARG 4 HG3 -0.20 0.01 0.11 -0.04 1.67 1.56 1x0aA1 ARG 4 HD2 -0.38 0.10 0.05 -0.04 3.22 2.94 1x0aA1 ARG 4 HD3 -0.93 0.12 0.12 -0.04 3.22 2.49 1x0aA1 ALA 5 H 0.02 0.33 0.30 -0.55 8.40 8.50 1x0aA1 ALA 5 HA 0.07 0.05 0.37 -0.75 4.34 4.07 1x0aA1 ALA 5 HB3 0.03 0.05 0.08 -0.04 1.41 1.53 1x0aA1 ASP 6 H 0.02 0.17 -0.11 -0.55 8.40 7.93 1x0aA1 ASP 6 HA 0.10 0.10 0.43 -0.75 4.63 4.52 1x0aA1 ASP 6 HB2 0.15 0.05 0.02 -0.04 2.71 2.89 1x0aA1 ASP 6 HB3 0.06 0.07 0.09 -0.04 2.70 2.88 1x0aA1 PHE 7 H 0.20 0.12 -0.28 -0.55 8.34 7.83 1x0aA1 PHE 7 HA 0.01 0.10 0.45 -0.75 4.62 4.42 1x0aA1 PHE 7 HB2 -0.03 0.06 0.15 -0.04 3.15 3.29 1x0aA1 PHE 7 HB3 -0.10 -0.02 -0.04 -0.04 3.06 2.86 1x0aA1 PHE 7 HD2 -0.02 -0.10 -0.35 -0.04 7.28 6.76 1x0aA1 PHE 7 HE2 -0.00 0.06 -0.07 -0.04 7.38 7.33 1x0aA1 PHE 7 HZ -0.00 0.03 -0.02 -0.04 7.32 7.28 1x0aA1 LEU 8 H 0.11 0.50 -0.08 -0.55 8.37 8.35 1x0aA1 LEU 8 HA -0.01 0.04 0.44 -0.75 4.35 4.07 1x0aA1 LEU 8 HB2 0.07 0.08 0.09 -0.04 1.64 1.83 1x0aA1 LEU 8 HB3 0.08 -0.04 -0.00 -0.04 1.64 1.63 1x0aA1 LEU 8 HG 0.00 0.10 -0.09 -0.04 1.64 1.62 1x0aA1 LEU 8 HD13 0.03 0.00 -0.12 -0.04 0.93 0.80 1x0aA1 LEU 8 HD23 -0.76 -0.00 -0.04 -0.04 0.89 0.04 1x0aA1 SER 9 H 0.12 0.57 -0.22 -0.55 8.46 8.38 1x0aA1 SER 9 HA 0.10 0.00 0.43 -0.75 4.49 4.26 1x0aA1 SER 9 HB2 0.08 0.04 0.09 -0.04 3.95 4.12 1x0aA1 SER 9 HB3 0.10 0.11 0.15 -0.04 3.93 4.24 1x0aA1 ALA 10 H 0.11 0.48 -0.15 -0.55 8.40 8.30 1x0aA1 ALA 10 HA 0.04 0.02 0.41 -0.75 4.34 4.06 1x0aA1 ALA 10 HB3 0.03 0.03 0.10 -0.04 1.41 1.52 1x0aA1 TRP 11 H 0.22 0.51 -0.21 -0.55 7.97 7.94 1x0aA1 TRP 11 HA -0.07 0.06 0.41 -0.75 4.62 4.26 1x0aA1 TRP 11 HB2 -0.19 -0.01 0.11 -0.04 3.23 3.10 1x0aA1 TRP 11 HB3 -0.15 0.03 0.21 -0.04 3.23 3.28 1x0aA1 TRP 11 HD1 -0.08 0.04 -0.06 -0.04 7.22 7.08 1x0aA1 TRP 11 HE1 0.09 0.45 -0.29 -0.04 10.20 10.41 1x0aA1 TRP 11 HE3 -0.03 0.06 0.00 -0.04 7.59 7.58 1x0aA1 TRP 11 HZ2 0.22 0.07 -0.02 -0.04 7.44 7.67 1x0aA1 TRP 11 HZ3 0.14 -0.06 -0.03 -0.04 7.13 7.14 1x0aA1 TRP 11 HH2 0.17 -0.02 -0.00 -0.04 7.19 7.30 1x0aA1 ALA 12 H 0.20 0.66 -0.05 -0.55 8.40 8.66 1x0aA1 ALA 12 HA -0.68 0.02 0.38 -0.75 4.34 3.31 1x0aA1 ALA 12 HB3 0.04 0.00 0.11 -0.04 1.41 1.52 1x0aA1 GLU 13 H -0.05 0.53 -0.20 -0.55 8.60 8.33 1x0aA1 GLU 13 HA -0.08 0.02 0.36 -0.75 4.29 3.84 1x0aA1 GLU 13 HB2 -0.00 0.04 0.08 -0.04 2.09 2.17 1x0aA1 GLU 13 HB3 -0.03 0.12 0.11 -0.04 1.99 2.15 1x0aA1 GLU 13 HG2 -0.03 -0.00 -0.22 -0.04 2.34 2.05 1x0aA1 GLU 13 HG3 -0.01 -0.09 -0.32 -0.04 2.34 1.89 1x0aA1 ALA 14 H -0.13 0.55 -0.16 -0.55 8.40 8.11 1x0aA1 ALA 14 HA -0.09 -0.02 0.41 -0.75 4.34 3.89 1x0aA1 ALA 14 HB3 -0.10 0.03 0.11 -0.04 1.41 1.41 1x0aA1 LEU 15 H -0.47 0.57 -0.13 -0.55 8.37 7.80 1x0aA1 LEU 15 HA -0.24 0.09 0.41 -0.75 4.35 3.85 1x0aA1 LEU 15 HB2 -0.99 0.08 0.08 -0.04 1.64 0.76 1x0aA1 LEU 15 HB3 -0.64 0.01 0.10 -0.04 1.64 1.07 1x0aA1 LEU 15 HG -0.19 0.03 -0.01 -0.04 1.64 1.44 1x0aA1 LEU 15 HD13 -0.32 0.01 -0.19 -0.04 0.93 0.39 1x0aA1 LEU 15 HD23 -0.37 -0.02 -0.24 -0.04 0.89 0.22 1x0aA1 LEU 16 H -0.25 0.59 -0.14 -0.55 8.37 8.03 1x0aA1 LEU 16 HA -0.18 0.00 0.41 -0.75 4.35 3.83 1x0aA1 LEU 16 HB2 -0.13 0.15 0.21 -0.04 1.64 1.83 1x0aA1 LEU 16 HB3 -0.08 -0.10 -0.00 -0.04 1.64 1.41 1x0aA1 LEU 16 HG -0.21 0.05 0.03 -0.04 1.64 1.47 1x0aA1 LEU 16 HD13 -0.15 -0.03 -0.07 -0.04 0.93 0.63 1x0aA1 LEU 16 HD23 -0.24 -0.02 -0.05 -0.04 0.89 0.54 1x0aA1 ARG 17 H -0.10 0.53 -0.13 -0.55 8.46 8.20 1x0aA1 ARG 17 HA -0.02 0.26 0.44 -0.75 4.34 4.26 1x0aA1 ARG 17 HB2 -0.05 0.11 0.16 -0.04 1.90 2.07 1x0aA1 ARG 17 HB3 -0.02 -0.05 0.00 -0.04 1.80 1.69 1x0aA1 ARG 17 HG2 -0.04 0.22 0.01 -0.04 1.67 1.82 1x0aA1 ARG 17 HG3 -0.02 -0.10 -0.04 -0.04 1.67 1.47 1x0aA1 ARG 17 HD2 -0.01 0.08 -0.22 -0.04 3.22 3.03 1x0aA1 ARG 17 HD3 -0.01 -0.16 -0.17 -0.04 3.22 2.84 1x0aA1 LYS 18 H -0.08 0.54 -0.15 -0.55 8.42 8.18 1x0aA1 LYS 18 HA 0.01 -0.03 0.39 -0.75 4.32 3.94 1x0aA1 LYS 18 HB2 -0.02 0.00 0.14 -0.04 1.87 1.95 1x0aA1 LYS 18 HB3 -0.03 0.10 0.16 -0.04 1.79 1.98 1x0aA1 LYS 18 HG2 0.09 0.38 0.08 -0.04 1.46 1.97 1x0aA1 LYS 18 HG3 0.15 -0.06 -0.01 -0.04 1.46 1.50 1x0aA1 LYS 18 HD2 0.04 -0.06 0.10 -0.04 1.69 1.73 1x0aA1 LYS 18 HD3 0.03 -0.07 0.03 -0.04 1.68 1.63 1x0aA1 LYS 18 HE2 0.06 -0.02 0.02 -0.04 2.99 3.01 1x0aA1 LYS 18 HE3 0.04 -0.12 0.02 -0.04 2.99 2.89 1x0aA1 ALA 19 H -0.15 0.38 -0.27 -0.55 8.40 7.81 1x0aA1 ALA 19 HA -0.02 0.06 0.49 -0.75 4.34 4.11 1x0aA1 ALA 19 HB3 -0.38 -0.03 0.11 -0.04 1.41 1.07 1x0aA1 GLY 20 H -0.01 0.39 -0.49 -0.55 8.43 7.77 1x0aA1 GLY 20 HA2 0.02 0.00 0.25 -0.51 4.01 3.78 1x0aA1 GLY 20 HA3 0.03 0.15 0.91 -0.51 4.01 4.59 1x0aA1 ALA 21 H 0.03 0.45 0.11 -0.55 8.40 8.45 1x0aA1 ALA 21 HA 0.09 0.03 0.55 -0.75 4.34 4.25 1x0aA1 ALA 21 HB3 0.15 -0.06 -0.05 -0.04 1.41 1.41 1x0aA1 ASP 22 H 0.06 0.54 0.32 -0.55 8.40 8.77 1x0aA1 ASP 22 HA 0.02 0.17 0.55 -0.75 4.63 4.62 1x0aA1 ASP 22 HB2 0.02 -0.09 0.20 -0.04 2.71 2.79 1x0aA1 ASP 22 HB3 0.02 0.10 0.13 -0.04 2.70 2.91 1x0aA1 GLU 23 H 0.01 0.16 0.16 -0.55 8.60 8.38 1x0aA1 GLU 23 HA 0.01 0.11 0.36 -0.75 4.29 4.01 1x0aA1 GLU 23 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 1x0aA1 GLU 23 HB3 0.00 0.03 0.15 -0.04 1.99 2.14 1x0aA1 GLU 23 HG2 0.00 -0.02 -0.24 -0.04 2.34 2.03 1x0aA1 GLU 23 HG3 0.00 -0.02 -0.00 -0.04 2.34 2.28 1x0aA1 PRO 24 HA 0.00 0.06 0.45 -0.51 4.44 4.44 1x0aA1 PRO 24 HB2 0.01 0.06 -0.04 -0.04 2.28 2.27 1x0aA1 PRO 24 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 1x0aA1 PRO 24 HG2 0.02 0.02 0.01 -0.04 2.03 2.03 1x0aA1 PRO 24 HG3 0.01 0.13 0.03 -0.04 2.03 2.16 1x0aA1 PRO 24 HD2 0.01 0.01 0.04 -0.04 3.68 3.70 1x0aA1 PRO 24 HD3 0.00 0.15 0.13 -0.04 3.65 3.89 1x0aA1 SER 25 H 0.05 0.20 -0.36 -0.55 8.46 7.81 1x0aA1 SER 25 HA 0.10 -0.01 0.45 -0.75 4.49 4.27 1x0aA1 SER 25 HB2 0.12 0.14 0.13 -0.04 3.95 4.31 1x0aA1 SER 25 HB3 0.28 -0.06 0.04 -0.04 3.93 4.15 1x0aA1 ALA 26 H 0.03 0.64 -0.14 -0.55 8.40 8.39 1x0aA1 ALA 26 HA -0.05 -0.01 0.38 -0.75 4.34 3.90 1x0aA1 ALA 26 HB3 -0.02 0.06 0.02 -0.04 1.41 1.43 1x0aA1 LYS 27 H 0.02 0.57 -0.20 -0.55 8.42 8.25 1x0aA1 LYS 27 HA 0.05 0.02 0.43 -0.75 4.32 4.07 1x0aA1 LYS 27 HB2 0.01 0.09 0.11 -0.04 1.87 2.04 1x0aA1 LYS 27 HB3 0.02 -0.05 -0.04 -0.04 1.79 1.68 1x0aA1 LYS 27 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.38 1x0aA1 LYS 27 HG3 0.01 0.18 0.03 -0.04 1.46 1.64 1x0aA1 LYS 27 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.54 1x0aA1 LYS 27 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 1x0aA1 LYS 27 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.86 1x0aA1 LYS 27 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1x0aA1 ALA 28 H 0.05 0.57 -0.19 -0.55 8.40 8.29 1x0aA1 ALA 28 HA 0.14 0.03 0.33 -0.75 4.34 4.08 1x0aA1 ALA 28 HB3 0.10 0.03 -0.12 -0.04 1.41 1.38 1x0aA1 VAL 29 H 0.05 0.60 -0.19 -0.55 8.24 8.15 1x0aA1 VAL 29 HA 0.15 -0.03 0.39 -0.75 4.13 3.88 1x0aA1 VAL 29 HB -0.14 0.15 0.08 -0.04 2.12 2.16 1x0aA1 VAL 29 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.72 1x0aA1 VAL 29 HG23 -0.40 0.03 -0.00 -0.04 0.95 0.54 1x0aA1 ALA 30 H 0.04 0.62 -0.14 -0.55 8.40 8.37 1x0aA1 ALA 30 HA 0.03 -0.05 0.35 -0.75 4.34 3.91 1x0aA1 ALA 30 HB3 0.05 0.04 0.11 -0.04 1.41 1.56 1x0aA1 TRP 31 H 0.28 0.62 -0.31 -0.55 7.97 8.00 1x0aA1 TRP 31 HA 0.01 -0.02 0.37 -0.75 4.62 4.22 1x0aA1 TRP 31 HB2 0.00 0.05 0.07 -0.04 3.23 3.31 1x0aA1 TRP 31 HB3 0.01 0.14 0.16 -0.04 3.23 3.50 1x0aA1 TRP 31 HD1 -0.00 -0.01 -0.03 -0.04 7.22 7.14 1x0aA1 TRP 31 HE1 -0.03 0.01 -0.06 -0.04 10.20 10.08 1x0aA1 TRP 31 HE3 0.01 0.11 -0.01 -0.04 7.59 7.65 1x0aA1 TRP 31 HZ2 -0.09 0.02 -0.08 -0.04 7.44 7.26 1x0aA1 TRP 31 HZ3 -0.21 -0.02 -0.10 -0.04 7.13 6.76 1x0aA1 TRP 31 HH2 -0.29 0.02 -0.22 -0.04 7.19 6.66 1x0aA1 ALA 32 H 0.33 0.68 -0.03 -0.55 8.40 8.84 1x0aA1 ALA 32 HA -0.79 -0.02 0.36 -0.75 4.34 3.14 1x0aA1 ALA 32 HB3 0.18 0.00 0.09 -0.04 1.41 1.64 1x0aA1 LEU 33 H -0.01 0.64 -0.16 -0.55 8.37 8.28 1x0aA1 LEU 33 HA -0.05 0.22 0.55 -0.75 4.35 4.32 1x0aA1 LEU 33 HB2 -0.02 0.08 0.02 -0.04 1.64 1.68 1x0aA1 LEU 33 HB3 -0.04 -0.22 -0.39 -0.04 1.64 0.94 1x0aA1 LEU 33 HG 0.01 0.26 -0.00 -0.04 1.64 1.88 1x0aA1 LEU 33 HD13 -0.20 -0.03 -0.18 -0.04 0.93 0.49 1x0aA1 LEU 33 HD23 -0.07 0.01 -0.17 -0.04 0.89 0.61 1x0aA1 VAL 34 H -0.06 0.64 -0.01 -0.55 8.24 8.26 1x0aA1 VAL 34 HA -0.02 -0.07 0.47 -0.75 4.13 3.76 1x0aA1 VAL 34 HB -0.04 0.19 0.15 -0.04 2.12 2.37 1x0aA1 VAL 34 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.84 1x0aA1 VAL 34 HG23 0.05 -0.01 0.02 -0.04 0.95 0.97 1x0aA1 GLU 35 H -0.36 0.74 -0.12 -0.55 8.60 8.31 1x0aA1 GLU 35 HA -0.23 0.01 0.36 -0.75 4.29 3.68 1x0aA1 GLU 35 HB2 -0.94 0.14 0.09 -0.04 2.09 1.34 1x0aA1 GLU 35 HB3 -0.56 -0.07 -0.04 -0.04 1.99 1.28 1x0aA1 GLU 35 HG2 -0.86 0.12 0.07 -0.04 2.34 1.63 1x0aA1 GLU 35 HG3 -1.55 -0.04 -0.06 -0.04 2.34 0.66 1x0aA1 ALA 36 H -0.23 0.44 -0.36 -0.55 8.40 7.70 1x0aA1 ALA 36 HA -0.14 -0.02 0.41 -0.75 4.34 3.83 1x0aA1 ALA 36 HB3 -0.05 0.04 -0.01 -0.04 1.41 1.35 1x0aA1 ASP 37 H -0.05 0.49 -0.10 -0.55 8.40 8.18 1x0aA1 ASP 37 HA 0.01 -0.09 0.22 -0.75 4.63 4.02 1x0aA1 ASP 37 HB2 0.00 0.15 0.21 -0.04 2.71 3.03 1x0aA1 ASP 37 HB3 0.03 0.05 -0.00 -0.04 2.70 2.75 1x0aA1 LEU 38 H -0.05 0.64 -0.16 -0.55 8.37 8.25 1x0aA1 LEU 38 HA -0.01 0.01 0.37 -0.75 4.35 3.96 1x0aA1 LEU 38 HB2 -0.07 0.15 0.14 -0.04 1.64 1.81 1x0aA1 LEU 38 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.58 1x0aA1 LEU 38 HG -0.03 0.15 -0.01 -0.04 1.64 1.71 1x0aA1 LEU 38 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.76 1x0aA1 LEU 38 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.78 1x0aA1 ARG 39 H -0.06 0.38 -0.34 -0.55 8.46 7.88 1x0aA1 ARG 39 HA -0.03 0.20 0.57 -0.75 4.34 4.33 1x0aA1 ARG 39 HB2 -0.07 0.02 0.11 -0.04 1.90 1.92 1x0aA1 ARG 39 HB3 -0.04 -0.14 0.15 -0.04 1.80 1.72 1x0aA1 ARG 39 HG2 -0.04 0.05 -0.08 -0.04 1.67 1.56 1x0aA1 ARG 39 HG3 -0.08 0.11 0.01 -0.04 1.67 1.67 1x0aA1 ARG 39 HD2 -0.14 -0.01 -0.09 -0.04 3.22 2.93 1x0aA1 ARG 39 HD3 -0.07 -0.10 -0.06 -0.04 3.22 2.95 1x0aA1 GLY 40 H -0.01 0.50 -0.61 -0.55 8.43 7.76 1x0aA1 GLY 40 HA2 0.01 0.06 0.31 -0.51 4.01 3.88 1x0aA1 GLY 40 HA3 -0.00 0.09 0.55 -0.51 4.01 4.14 1x0aA1 VAL 41 H -0.01 0.62 -0.19 -0.55 8.24 8.12 1x0aA1 VAL 41 HA 0.04 0.15 0.77 -0.75 4.13 4.33 1x0aA1 VAL 41 HB -0.01 0.03 0.13 -0.04 2.12 2.23 1x0aA1 VAL 41 HG13 0.08 -0.07 -0.02 -0.04 0.97 0.92 1x0aA1 VAL 41 HG23 -0.02 0.04 -0.14 -0.04 0.95 0.78 1x0aA1 GLY 42 H 0.04 0.42 -0.30 -0.55 8.43 8.05 1x0aA1 GLY 42 HA2 0.04 0.02 0.28 -0.51 4.01 3.84 1x0aA1 GLY 42 HA3 0.05 0.15 0.24 -0.51 4.01 3.94 1x0aA1 SER 43 H 0.07 0.13 -0.41 -0.55 8.46 7.70 1x0aA1 SER 43 HA 0.02 0.19 0.28 -0.75 4.49 4.22 1x0aA1 SER 43 HB2 -0.06 -0.24 -0.28 -0.04 3.95 3.32 1x0aA1 SER 43 HB3 0.03 0.06 -0.23 -0.04 3.93 3.76 1x0aA1 HIS 44 H 0.15 0.45 -0.50 -0.55 8.41 7.97 1x0aA1 HIS 44 HA 0.12 0.19 0.84 -0.75 4.63 5.03 1x0aA1 HIS 44 HB2 0.02 0.08 0.00 -0.04 3.26 3.32 1x0aA1 HIS 44 HB3 0.08 -0.10 0.13 -0.04 3.20 3.26 1x0aA1 HIS 44 HD2 0.32 -0.08 -0.21 -0.04 6.97 6.95 1x0aA1 HIS 44 HE1 0.04 -0.07 -0.10 -0.04 7.75 7.57 1x0aA1 GLY 45 H 0.04 0.40 -0.22 -0.55 8.43 8.10 1x0aA1 GLY 45 HA2 -0.00 0.36 0.84 -0.51 4.01 4.70 1x0aA1 GLY 45 HA3 0.01 -0.01 0.39 -0.51 4.01 3.90 1x0aA1 LEU 46 H 0.02 0.24 0.07 -0.55 8.37 8.15 1x0aA1 LEU 46 HA -0.00 0.06 0.31 -0.75 4.35 3.96 1x0aA1 LEU 46 HB2 0.06 0.03 0.03 -0.04 1.64 1.72 1x0aA1 LEU 46 HB3 0.13 0.06 0.03 -0.04 1.64 1.82 1x0aA1 LEU 46 HG 0.06 -0.04 -0.06 -0.04 1.64 1.56 1x0aA1 LEU 46 HD13 0.15 0.02 -0.05 -0.04 0.93 1.00 1x0aA1 LEU 46 HD23 0.13 0.02 -0.02 -0.04 0.89 0.98 1x0aA1 LEU 47 H 0.01 0.05 -0.65 -0.55 8.37 7.23 1x0aA1 LEU 47 HA 0.00 0.05 0.36 -0.75 4.35 4.02 1x0aA1 LEU 47 HB2 0.02 -0.03 0.04 -0.04 1.64 1.63 1x0aA1 LEU 47 HB3 0.02 0.07 -0.02 -0.04 1.64 1.67 1x0aA1 LEU 47 HG 0.02 0.00 -0.02 -0.04 1.64 1.60 1x0aA1 LEU 47 HD13 0.07 -0.00 -0.16 -0.04 0.93 0.79 1x0aA1 LEU 47 HD23 0.06 0.02 -0.33 -0.04 0.89 0.60 1x0aA1 ARG 48 H -0.08 0.65 -0.33 -0.55 8.46 8.14 1x0aA1 ARG 48 HA -0.08 0.09 0.51 -0.75 4.34 4.11 1x0aA1 ARG 48 HB2 -0.45 0.10 -0.11 -0.04 1.90 1.40 1x0aA1 ARG 48 HB3 -0.57 -0.09 -0.00 -0.04 1.80 1.09 1x0aA1 ARG 48 HG2 -0.05 -0.02 -0.15 -0.04 1.67 1.42 1x0aA1 ARG 48 HG3 -0.01 -0.05 -0.09 -0.04 1.67 1.48 1x0aA1 ARG 48 HD2 -0.04 -0.07 -0.02 -0.04 3.22 3.06 1x0aA1 ARG 48 HD3 0.07 0.02 -0.09 -0.04 3.22 3.18 1x0aA1 LEU 49 H -0.11 0.34 -0.25 -0.55 8.37 7.81 1x0aA1 LEU 49 HA -0.19 -0.03 0.28 -0.75 4.35 3.66 1x0aA1 LEU 49 HB2 -0.02 -0.10 0.10 -0.04 1.64 1.58 1x0aA1 LEU 49 HB3 0.06 0.15 0.09 -0.04 1.64 1.89 1x0aA1 LEU 49 HG -0.04 0.02 -0.20 -0.04 1.64 1.38 1x0aA1 LEU 49 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.74 1x0aA1 LEU 49 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.80 1x0aA1 PRO 50 HA 0.08 0.08 0.38 -0.51 4.44 4.47 1x0aA1 PRO 50 HB2 0.05 0.00 0.03 -0.04 2.28 2.33 1x0aA1 PRO 50 HB3 0.07 0.06 0.01 -0.04 2.02 2.12 1x0aA1 PRO 50 HG2 0.04 0.05 -0.03 -0.04 2.03 2.04 1x0aA1 PRO 50 HG3 0.09 0.03 -0.08 -0.04 2.03 2.03 1x0aA1 PRO 50 HD2 0.00 0.29 -0.27 -0.04 3.68 3.66 1x0aA1 PRO 50 HD3 0.05 0.16 0.03 -0.04 3.65 3.85 1x0aA1 VAL 51 H 0.06 0.21 -0.17 -0.55 8.24 7.79 1x0aA1 VAL 51 HA 0.18 0.09 0.40 -0.75 4.13 4.04 1x0aA1 VAL 51 HB 0.07 0.00 0.07 -0.04 2.12 2.22 1x0aA1 VAL 51 HG13 -0.01 0.03 -0.05 -0.04 0.97 0.90 1x0aA1 VAL 51 HG23 -0.16 -0.00 -0.05 -0.04 0.95 0.69 1x0aA1 TYR 52 H 0.21 0.50 -0.19 -0.55 8.29 8.26 1x0aA1 TYR 52 HA 0.18 -0.03 0.37 -0.75 4.56 4.33 1x0aA1 TYR 52 HB2 0.01 0.14 0.12 -0.04 3.06 3.29 1x0aA1 TYR 52 HB3 -0.01 -0.02 -0.08 -0.04 2.98 2.83 1x0aA1 TYR 52 HD2 -0.08 -0.02 -0.08 -0.04 7.15 6.93 1x0aA1 TYR 52 HE2 0.08 -0.05 -0.08 -0.04 6.85 6.76 1x0aA1 VAL 53 H 0.16 0.65 -0.10 -0.55 8.24 8.40 1x0aA1 VAL 53 HA 0.16 0.02 0.44 -0.75 4.13 4.00 1x0aA1 VAL 53 HB 0.04 0.11 0.12 -0.04 2.12 2.35 1x0aA1 VAL 53 HG13 -0.30 0.01 -0.10 -0.04 0.97 0.54 1x0aA1 VAL 53 HG23 -0.10 0.01 -0.03 -0.04 0.95 0.80 1x0aA1 ARG 54 H 0.19 0.52 -0.13 -0.55 8.46 8.48 1x0aA1 ARG 54 HA 0.17 0.04 0.44 -0.75 4.34 4.23 1x0aA1 ARG 54 HB2 0.28 0.05 0.15 -0.04 1.90 2.34 1x0aA1 ARG 54 HB3 0.11 -0.02 0.01 -0.04 1.80 1.86 1x0aA1 ARG 54 HG2 0.07 -0.02 0.01 -0.04 1.67 1.70 1x0aA1 ARG 54 HG3 0.13 0.13 0.05 -0.04 1.67 1.94 1x0aA1 ARG 54 HD2 0.11 -0.06 -0.12 -0.04 3.22 3.11 1x0aA1 ARG 54 HD3 -0.04 -0.00 -0.04 -0.04 3.22 3.10 1x0aA1 ARG 55 H 0.25 0.51 -0.26 -0.55 8.46 8.41 1x0aA1 ARG 55 HA 0.30 0.06 0.38 -0.75 4.34 4.33 1x0aA1 ARG 55 HB2 0.07 0.13 0.10 -0.04 1.90 2.15 1x0aA1 ARG 55 HB3 -0.08 -0.07 -0.08 -0.04 1.80 1.54 1x0aA1 ARG 55 HG2 0.08 0.37 0.08 -0.04 1.67 2.15 1x0aA1 ARG 55 HG3 -0.09 -0.19 -0.02 -0.04 1.67 1.33 1x0aA1 ARG 55 HD2 -0.64 0.01 -0.02 -0.04 3.22 2.54 1x0aA1 ARG 55 HD3 -0.62 0.18 0.07 -0.04 3.22 2.81 1x0aA1 LEU 56 H 0.15 0.38 -0.22 -0.55 8.37 8.14 1x0aA1 LEU 56 HA -0.07 -0.05 0.43 -0.75 4.35 3.90 1x0aA1 LEU 56 HB2 0.12 -0.09 0.05 -0.04 1.64 1.68 1x0aA1 LEU 56 HB3 0.14 0.16 0.19 -0.04 1.64 2.08 1x0aA1 LEU 56 HG 0.04 0.17 -0.24 -0.04 1.64 1.58 1x0aA1 LEU 56 HD13 -0.08 -0.03 -0.08 -0.04 0.93 0.70 1x0aA1 LEU 56 HD23 0.18 -0.05 -0.18 -0.04 0.89 0.80 1x0aA1 GLU 57 H 0.13 0.63 -0.01 -0.55 8.60 8.79 1x0aA1 GLU 57 HA 0.11 0.08 0.42 -0.75 4.29 4.14 1x0aA1 GLU 57 HB2 0.22 0.02 0.12 -0.04 2.09 2.41 1x0aA1 GLU 57 HB3 0.15 0.04 0.18 -0.04 1.99 2.32 1x0aA1 GLU 57 HG2 0.12 -0.07 -0.02 -0.04 2.34 2.34 1x0aA1 GLU 57 HG3 0.07 0.00 -0.20 -0.04 2.34 2.17 1x0aA1 ALA 58 H 0.16 0.49 -0.27 -0.55 8.40 8.23 1x0aA1 ALA 58 HA 0.08 0.02 0.45 -0.75 4.34 4.14 1x0aA1 ALA 58 HB3 0.27 -0.01 0.09 -0.04 1.41 1.73 1x0aA1 GLY 59 H 0.05 0.42 -0.59 -0.55 8.43 7.77 1x0aA1 GLY 59 HA2 -0.00 0.07 0.32 -0.51 4.01 3.89 1x0aA1 GLY 59 HA3 0.01 0.06 0.58 -0.51 4.01 4.15 1x0aA1 LEU 60 H 0.00 0.56 0.03 -0.55 8.37 8.42 1x0aA1 LEU 60 HA -0.10 0.16 0.66 -0.75 4.35 4.32 1x0aA1 LEU 60 HB2 -0.07 0.02 -0.03 -0.04 1.64 1.51 1x0aA1 LEU 60 HB3 -0.14 -0.14 -0.07 -0.04 1.64 1.25 1x0aA1 LEU 60 HG 0.07 0.07 -0.43 -0.04 1.64 1.31 1x0aA1 LEU 60 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 1x0aA1 LEU 60 HD23 -0.04 0.05 -0.55 -0.04 0.89 0.31 1x0aA1 VAL 61 H -0.11 0.24 -0.15 -0.55 8.24 7.67 1x0aA1 VAL 61 HA -0.19 0.27 0.88 -0.75 4.13 4.34 1x0aA1 VAL 61 HB -0.43 -0.02 -0.11 -0.04 2.12 1.51 1x0aA1 VAL 61 HG13 -1.11 0.02 -0.27 -0.04 0.97 -0.43 1x0aA1 VAL 61 HG23 -0.32 -0.02 -0.36 -0.04 0.95 0.21 1x0aA1 ASN 62 H -0.12 0.79 0.09 -0.55 8.53 8.74 1x0aA1 ASN 62 HA -0.05 0.14 0.53 -0.75 4.76 4.62 1x0aA1 ASN 62 HB2 0.01 0.21 0.05 -0.04 2.88 3.11 1x0aA1 ASN 62 HB3 -0.04 -0.15 -0.17 -0.04 2.79 2.39 1x0aA1 ASN 62 HD21 -0.01 -0.09 -0.03 -0.04 7.03 6.86 1x0aA1 ASN 62 HD22 -0.00 0.37 0.12 -0.04 7.74 8.19 1x0aA1 PRO 63 HA -0.00 -0.01 0.48 -0.51 4.44 4.39 1x0aA1 PRO 63 HB2 0.02 0.22 0.05 -0.04 2.28 2.53 1x0aA1 PRO 63 HB3 0.00 0.06 -0.08 -0.04 2.02 1.96 1x0aA1 PRO 63 HG2 -0.00 -0.05 0.04 -0.04 2.03 1.98 1x0aA1 PRO 63 HG3 -0.00 0.11 0.07 -0.04 2.03 2.16 1x0aA1 PRO 63 HD2 -0.03 0.02 0.23 -0.04 3.68 3.86 1x0aA1 PRO 63 HD3 -0.05 0.40 0.28 -0.04 3.65 4.24 1x0aA1 SER 64 H -0.01 0.12 -0.32 -0.55 8.46 7.71 1x0aA1 SER 64 HA 0.02 0.08 0.71 -0.75 4.49 4.55 1x0aA1 SER 64 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 1x0aA1 SER 64 HB3 0.01 0.01 -0.04 -0.04 3.93 3.87 1x0aA1 PRO 65 HA -0.01 0.05 0.48 -0.51 4.44 4.45 1x0aA1 PRO 65 HB2 -0.02 -0.02 -0.05 -0.04 2.28 2.15 1x0aA1 PRO 65 HB3 -0.02 0.13 0.07 -0.04 2.02 2.16 1x0aA1 PRO 65 HG2 0.01 0.03 -0.07 -0.04 2.03 1.95 1x0aA1 PRO 65 HG3 0.01 -0.03 0.01 -0.04 2.03 1.98 1x0aA1 PRO 65 HD2 0.03 0.06 -0.05 -0.04 3.68 3.67 1x0aA1 PRO 65 HD3 -0.01 0.30 -0.15 -0.04 3.65 3.76 1x0aA1 THR 66 H -0.02 0.08 0.18 -0.55 8.28 7.98 1x0aA1 THR 66 HA -0.01 0.15 0.60 -0.75 4.39 4.38 1x0aA1 THR 66 HB -0.02 -0.04 0.09 -0.04 4.32 4.31 1x0aA1 THR 66 HG23 -0.01 0.00 -0.10 -0.04 1.22 1.07 1x0aA1 LEU 67 H -0.03 -0.05 -0.02 -0.55 8.37 7.73 1x0aA1 LEU 67 HA -0.03 0.32 0.35 -0.75 4.35 4.23 1x0aA1 LEU 67 HB2 -0.02 0.19 -0.03 -0.04 1.64 1.74 1x0aA1 LEU 67 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.55 1x0aA1 LEU 67 HG -0.01 -0.04 -0.61 -0.04 1.64 0.94 1x0aA1 LEU 67 HD13 -0.00 -0.02 -0.19 -0.04 0.93 0.68 1x0aA1 LEU 67 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 1x0aA1 PRO 68 HA -0.02 0.05 0.41 -0.51 4.44 4.37 1x0aA1 PRO 68 HB2 -0.03 -0.04 0.09 -0.04 2.28 2.26 1x0aA1 PRO 68 HB3 -0.02 0.05 0.04 -0.04 2.02 2.05 1x0aA1 PRO 68 HG2 -0.03 0.02 0.07 -0.04 2.03 2.04 1x0aA1 PRO 68 HG3 -0.02 0.05 0.00 -0.04 2.03 2.02 1x0aA1 PRO 68 HD2 -0.04 0.18 0.23 -0.04 3.68 4.01 1x0aA1 PRO 68 HD3 -0.03 -0.14 0.11 -0.04 3.65 3.55 1x0aA1 LEU 69 H -0.02 0.18 0.24 -0.55 8.37 8.22 1x0aA1 LEU 69 HA -0.02 0.29 1.07 -0.75 4.35 4.93 1x0aA1 LEU 69 HB2 -0.02 0.08 -0.05 -0.04 1.64 1.60 1x0aA1 LEU 69 HB3 -0.02 -0.04 0.13 -0.04 1.64 1.67 1x0aA1 LEU 69 HG -0.02 -0.03 -0.32 -0.04 1.64 1.23 1x0aA1 LEU 69 HD13 -0.03 0.04 -0.23 -0.04 0.93 0.66 1x0aA1 LEU 69 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1x0aA1 GLU 70 H -0.02 0.71 0.31 -0.55 8.60 9.06 1x0aA1 GLU 70 HA -0.01 0.15 1.05 -0.75 4.29 4.72 1x0aA1 GLU 70 HB2 -0.02 -0.02 -0.02 -0.04 2.09 2.00 1x0aA1 GLU 70 HB3 -0.02 -0.04 0.19 -0.04 1.99 2.08 1x0aA1 GLU 70 HG2 -0.01 0.13 -0.12 -0.04 2.34 2.29 1x0aA1 GLU 70 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 1x0aA1 GLU 71 H -0.01 0.15 0.16 -0.55 8.60 8.36 1x0aA1 GLU 71 HA -0.02 0.22 0.97 -0.75 4.29 4.71 1x0aA1 GLU 71 HB2 0.00 -0.05 0.13 -0.04 2.09 2.13 1x0aA1 GLU 71 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 1x0aA1 GLU 71 HG2 -0.00 0.10 -0.07 -0.04 2.34 2.32 1x0aA1 GLU 71 HG3 -0.01 -0.07 -0.15 -0.04 2.34 2.07 1x0aA1 ARG 72 H -0.04 0.96 0.21 -0.55 8.46 9.04 1x0aA1 ARG 72 HA -0.02 0.06 0.73 -0.75 4.34 4.35 1x0aA1 ARG 72 HB2 -0.03 -0.00 0.14 -0.04 1.90 1.97 1x0aA1 ARG 72 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.79 1x0aA1 ARG 72 HG2 -0.01 0.04 -0.12 -0.04 1.67 1.53 1x0aA1 ARG 72 HG3 -0.02 -0.03 -0.67 -0.04 1.67 0.91 1x0aA1 ARG 72 HD2 -0.01 -0.00 -0.10 -0.04 3.22 3.07 1x0aA1 ARG 72 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1x0aA1 GLY 73 H -0.05 0.12 0.05 -0.55 8.43 8.01 1x0aA1 GLY 73 HA2 -0.20 0.03 0.36 -0.51 4.01 3.68 1x0aA1 GLY 73 HA3 -0.18 0.11 0.57 -0.51 4.01 4.00 1x0aA1 PRO 74 HA -0.26 0.13 0.59 -0.51 4.44 4.38 1x0aA1 PRO 74 HB2 -0.07 -0.01 0.09 -0.04 2.28 2.26 1x0aA1 PRO 74 HB3 -0.19 0.04 0.15 -0.04 2.02 1.98 1x0aA1 PRO 74 HG2 -0.09 0.03 -0.00 -0.04 2.03 1.92 1x0aA1 PRO 74 HG3 -0.09 0.02 0.08 -0.04 2.03 1.99 1x0aA1 PRO 74 HD2 -0.17 0.15 0.32 -0.04 3.68 3.95 1x0aA1 PRO 74 HD3 -0.33 0.08 0.22 -0.04 3.65 3.58 1x0aA1 VAL 75 H -0.11 0.35 -0.55 -0.55 8.24 7.38 1x0aA1 VAL 75 HA -0.04 0.25 1.10 -0.75 4.13 4.69 1x0aA1 VAL 75 HB -0.03 0.10 0.11 -0.04 2.12 2.26 1x0aA1 VAL 75 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1x0aA1 VAL 75 HG23 -0.00 -0.03 -0.08 -0.04 0.95 0.80 1x0aA1 ALA 76 H -0.03 0.61 0.42 -0.55 8.40 8.85 1x0aA1 ALA 76 HA -0.02 0.28 0.93 -0.75 4.34 4.77 1x0aA1 ALA 76 HB3 -0.03 -0.02 -0.13 -0.04 1.41 1.19 1x0aA1 LEU 77 H -0.02 0.60 0.36 -0.55 8.37 8.77 1x0aA1 LEU 77 HA -0.01 0.27 1.13 -0.75 4.35 4.98 1x0aA1 LEU 77 HB2 -0.02 -0.08 0.18 -0.04 1.64 1.68 1x0aA1 LEU 77 HB3 -0.02 0.07 0.07 -0.04 1.64 1.73 1x0aA1 LEU 77 HG -0.00 -0.05 -0.09 -0.04 1.64 1.46 1x0aA1 LEU 77 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1x0aA1 LEU 77 HD23 0.02 0.04 0.00 -0.04 0.89 0.90 1x0aA1 LEU 78 H -0.03 0.69 0.35 -0.55 8.37 8.83 1x0aA1 LEU 78 HA -0.03 0.31 1.07 -0.75 4.35 4.93 1x0aA1 LEU 78 HB2 -0.03 -0.01 -0.17 -0.04 1.64 1.38 1x0aA1 LEU 78 HB3 -0.03 -0.06 -0.00 -0.04 1.64 1.51 1x0aA1 LEU 78 HG -0.03 -0.07 -0.52 -0.04 1.64 0.97 1x0aA1 LEU 78 HD13 -0.03 0.05 -0.24 -0.04 0.93 0.67 1x0aA1 LEU 78 HD23 -0.02 -0.02 -0.18 -0.04 0.89 0.63 1x0aA1 ASP 79 H -0.04 0.76 0.19 -0.55 8.40 8.75 1x0aA1 ASP 79 HA -0.08 0.09 0.79 -0.75 4.63 4.67 1x0aA1 ASP 79 HB2 -0.05 0.05 0.06 -0.04 2.71 2.73 1x0aA1 ASP 79 HB3 -0.05 0.02 0.24 -0.04 2.70 2.86 1x0aA1 GLY 80 H -0.12 0.75 0.24 -0.55 8.43 8.76 1x0aA1 GLY 80 HA2 -0.05 0.04 0.42 -0.51 4.01 3.91 1x0aA1 GLY 80 HA3 -0.09 0.07 0.26 -0.51 4.01 3.74 1x0aA1 GLU 81 H -0.18 0.06 -0.19 -0.55 8.60 7.74 1x0aA1 GLU 81 HA -0.24 0.03 0.30 -0.75 4.29 3.62 1x0aA1 GLU 81 HB2 -0.05 0.06 -0.02 -0.04 2.09 2.03 1x0aA1 GLU 81 HB3 -0.04 0.03 0.21 -0.04 1.99 2.14 1x0aA1 GLU 81 HG2 -0.07 0.04 0.02 -0.04 2.34 2.29 1x0aA1 GLU 81 HG3 -0.07 0.19 -0.20 -0.04 2.34 2.22 1x0aA1 HIS 82 H -0.34 0.56 -0.12 -0.55 8.41 7.97 1x0aA1 HIS 82 HA -0.09 -0.02 0.14 -0.75 4.63 3.90 1x0aA1 HIS 82 HB2 -0.08 0.22 0.07 -0.04 3.26 3.43 1x0aA1 HIS 82 HB3 -0.10 0.03 0.16 -0.04 3.20 3.24 1x0aA1 HIS 82 HD2 -0.05 0.06 -0.17 -0.04 6.97 6.77 1x0aA1 HIS 82 HE1 -0.06 0.01 -0.05 -0.04 7.75 7.60 1x0aA1 GLY 83 H -0.05 0.43 -0.21 -0.55 8.43 8.05 1x0aA1 GLY 83 HA2 -0.10 0.28 0.61 -0.51 4.01 4.29 1x0aA1 GLY 83 HA3 -0.02 0.04 0.32 -0.51 4.01 3.84 1x0aA1 PHE 84 H 0.04 0.21 0.12 -0.55 8.34 8.16 1x0aA1 PHE 84 HA -0.07 0.07 0.40 -0.75 4.62 4.27 1x0aA1 PHE 84 HB2 0.02 -0.01 0.13 -0.04 3.15 3.25 1x0aA1 PHE 84 HB3 0.02 -0.06 -0.03 -0.04 3.06 2.94 1x0aA1 PHE 84 HD2 -0.14 -0.04 -0.00 -0.04 7.28 7.06 1x0aA1 PHE 84 HE2 -0.04 0.04 -0.05 -0.04 7.38 7.29 1x0aA1 PHE 84 HZ 0.01 0.09 -0.13 -0.04 7.32 7.25 1x0aA1 GLY 85 H 0.14 0.20 0.04 -0.55 8.43 8.26 1x0aA1 GLY 85 HA2 0.21 -0.06 0.27 -0.51 4.01 3.93 1x0aA1 GLY 85 HA3 0.23 0.25 -0.04 -0.51 4.01 3.94 1x0aA1 PRO 86 HA 0.27 0.08 0.39 -0.51 4.44 4.67 1x0aA1 PRO 86 HB2 0.22 -0.04 -0.35 -0.04 2.28 2.07 1x0aA1 PRO 86 HB3 0.38 0.12 -0.10 -0.04 2.02 2.37 1x0aA1 PRO 86 HG2 0.31 0.03 -0.07 -0.04 2.03 2.25 1x0aA1 PRO 86 HG3 0.35 0.16 -0.13 -0.04 2.03 2.37 1x0aA1 PRO 86 HD2 0.20 0.04 -0.15 -0.04 3.68 3.73 1x0aA1 PRO 86 HD3 0.23 0.26 0.15 -0.04 3.65 4.26 1x0aA1 ARG 87 H 0.18 0.21 -0.35 -0.55 8.46 7.95 1x0aA1 ARG 87 HA 0.07 0.06 0.38 -0.75 4.34 4.09 1x0aA1 ARG 87 HB2 0.13 -0.05 0.07 -0.04 1.90 2.01 1x0aA1 ARG 87 HB3 0.15 0.16 0.09 -0.04 1.80 2.16 1x0aA1 ARG 87 HG2 0.07 0.01 -0.08 -0.04 1.67 1.63 1x0aA1 ARG 87 HG3 0.05 0.06 -0.35 -0.04 1.67 1.38 1x0aA1 ARG 87 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 1x0aA1 ARG 87 HD3 0.04 -0.04 -0.36 -0.04 3.22 2.82 1x0aA1 VAL 88 H 0.09 0.47 -0.19 -0.55 8.24 8.07 1x0aA1 VAL 88 HA 0.02 0.08 0.33 -0.75 4.13 3.81 1x0aA1 VAL 88 HB 0.12 0.05 0.06 -0.04 2.12 2.31 1x0aA1 VAL 88 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.75 1x0aA1 VAL 88 HG23 0.03 0.05 -0.08 -0.04 0.95 0.90 1x0aA1 ALA 89 H -0.00 0.79 -0.04 -0.55 8.40 8.60 1x0aA1 ALA 89 HA -0.14 0.00 0.30 -0.75 4.34 3.76 1x0aA1 ALA 89 HB3 -0.84 -0.00 -0.01 -0.04 1.41 0.52 1x0aA1 LEU 90 H -0.03 0.56 -0.30 -0.55 8.37 8.05 1x0aA1 LEU 90 HA -0.01 -0.01 0.40 -0.75 4.35 3.98 1x0aA1 LEU 90 HB2 -0.03 0.15 0.10 -0.04 1.64 1.82 1x0aA1 LEU 90 HB3 -0.11 -0.04 -0.02 -0.04 1.64 1.43 1x0aA1 LEU 90 HG 0.17 0.14 0.06 -0.04 1.64 1.97 1x0aA1 LEU 90 HD13 -0.21 -0.02 -0.04 -0.04 0.93 0.62 1x0aA1 LEU 90 HD23 -0.28 -0.02 -0.05 -0.04 0.89 0.49 1x0aA1 LYS 91 H -0.03 0.43 -0.31 -0.55 8.42 7.95 1x0aA1 LYS 91 HA -0.04 0.04 0.47 -0.75 4.32 4.04 1x0aA1 LYS 91 HB2 -0.02 0.03 0.05 -0.04 1.87 1.89 1x0aA1 LYS 91 HB3 -0.02 0.13 0.05 -0.04 1.79 1.91 1x0aA1 LYS 91 HG2 -0.03 -0.04 -0.21 -0.04 1.46 1.14 1x0aA1 LYS 91 HG3 -0.03 -0.07 0.03 -0.04 1.46 1.35 1x0aA1 LYS 91 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1x0aA1 LYS 91 HD3 -0.02 0.04 -0.05 -0.04 1.68 1.61 1x0aA1 LYS 91 HE2 -0.02 -0.06 -0.04 -0.04 2.99 2.82 1x0aA1 LYS 91 HE3 -0.02 -0.10 -0.02 -0.04 2.99 2.82 1x0aA1 ALA 92 H -0.05 0.42 -0.24 -0.55 8.40 7.98 1x0aA1 ALA 92 HA -0.05 0.02 0.30 -0.75 4.34 3.86 1x0aA1 ALA 92 HB3 -0.05 0.04 -0.02 -0.04 1.41 1.34 1x0aA1 VAL 93 H -0.06 0.50 -0.29 -0.55 8.24 7.83 1x0aA1 VAL 93 HA -0.04 -0.01 0.32 -0.75 4.13 3.65 1x0aA1 VAL 93 HB -0.02 0.17 0.12 -0.04 2.12 2.35 1x0aA1 VAL 93 HG13 0.01 -0.02 -0.24 -0.04 0.97 0.68 1x0aA1 VAL 93 HG23 0.06 0.04 -0.03 -0.04 0.95 0.98 1x0aA1 GLU 94 H -0.04 0.46 -0.22 -0.55 8.60 8.25 1x0aA1 GLU 94 HA -0.03 0.01 0.36 -0.75 4.29 3.88 1x0aA1 GLU 94 HB2 -0.04 0.02 0.09 -0.04 2.09 2.12 1x0aA1 GLU 94 HB3 -0.04 0.14 0.13 -0.04 1.99 2.18 1x0aA1 GLU 94 HG2 -0.03 -0.01 -0.04 -0.04 2.34 2.22 1x0aA1 GLU 94 HG3 -0.03 -0.00 -0.23 -0.04 2.34 2.05 1x0aA1 ALA 95 H -0.05 0.59 -0.23 -0.55 8.40 8.17 1x0aA1 ALA 95 HA -0.04 0.01 0.34 -0.75 4.34 3.90 1x0aA1 ALA 95 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.32 1x0aA1 ALA 96 H -0.08 0.62 -0.25 -0.55 8.40 8.15 1x0aA1 ALA 96 HA -0.11 0.01 0.24 -0.75 4.34 3.72 1x0aA1 ALA 96 HB3 -0.12 0.02 -0.04 -0.04 1.41 1.23 1x0aA1 GLN 97 H -0.11 0.60 -0.16 -0.55 8.47 8.26 1x0aA1 GLN 97 HA -0.68 -0.00 0.35 -0.75 4.36 3.27 1x0aA1 GLN 97 HB2 0.18 -0.02 0.01 -0.04 2.15 2.28 1x0aA1 GLN 97 HB3 -0.03 0.01 0.05 -0.04 2.02 2.01 1x0aA1 GLN 97 HG2 -0.02 0.18 0.16 -0.04 2.40 2.67 1x0aA1 GLN 97 HG3 0.02 -0.01 -0.17 -0.04 2.39 2.20 1x0aA1 GLN 97 HE21 0.05 -0.02 -0.05 -0.04 6.97 6.90 1x0aA1 GLN 97 HE22 0.06 -0.01 -0.08 -0.04 7.69 7.63 1x0aA1 SER 98 H -0.07 0.51 -0.29 -0.55 8.46 8.06 1x0aA1 SER 98 HA -0.01 0.01 0.38 -0.75 4.49 4.12 1x0aA1 SER 98 HB2 -0.02 0.05 0.08 -0.04 3.95 4.02 1x0aA1 SER 98 HB3 -0.03 0.11 0.10 -0.04 3.93 4.07 1x0aA1 LEU 99 H -0.06 0.59 -0.19 -0.55 8.37 8.16 1x0aA1 LEU 99 HA 0.09 0.01 0.41 -0.75 4.35 4.11 1x0aA1 LEU 99 HB2 -0.05 0.06 0.13 -0.04 1.64 1.74 1x0aA1 LEU 99 HB3 0.06 0.04 0.07 -0.04 1.64 1.77 1x0aA1 LEU 99 HG -0.01 0.10 -0.02 -0.04 1.64 1.67 1x0aA1 LEU 99 HD13 -0.04 -0.01 -0.31 -0.04 0.93 0.53 1x0aA1 LEU 99 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 1x0aA1 ALA 100 H -0.19 0.60 -0.25 -0.55 8.40 8.01 1x0aA1 ALA 100 HA -0.04 -0.07 0.04 -0.75 4.34 3.52 1x0aA1 ALA 100 HB3 -0.56 0.02 -0.16 -0.04 1.41 0.67 1x0aA1 ARG 101 H -0.05 0.56 -0.32 -0.55 8.46 8.10 1x0aA1 ARG 101 HA 0.19 -0.03 0.35 -0.75 4.34 4.10 1x0aA1 ARG 101 HB2 0.04 0.15 0.12 -0.04 1.90 2.17 1x0aA1 ARG 101 HB3 0.06 -0.08 0.00 -0.04 1.80 1.75 1x0aA1 ARG 101 HG2 0.34 -0.07 0.01 -0.04 1.67 1.91 1x0aA1 ARG 101 HG3 0.27 0.35 0.05 -0.04 1.67 2.30 1x0aA1 ARG 101 HD2 0.07 -0.02 -0.04 -0.04 3.22 3.19 1x0aA1 ARG 101 HD3 0.08 -0.06 -0.02 -0.04 3.22 3.18 1x0aA1 ARG 102 H -0.07 0.34 -0.34 -0.55 8.46 7.85 1x0aA1 ARG 102 HA -0.13 0.09 0.67 -0.75 4.34 4.21 1x0aA1 ARG 102 HB2 -0.33 0.10 0.15 -0.04 1.90 1.79 1x0aA1 ARG 102 HB3 -0.53 -0.07 0.01 -0.04 1.80 1.17 1x0aA1 ARG 102 HG2 -0.11 -0.06 -0.00 -0.04 1.67 1.45 1x0aA1 ARG 102 HG3 -0.08 0.05 -0.01 -0.04 1.67 1.59 1x0aA1 ARG 102 HD2 -0.12 -0.04 -0.02 -0.04 3.22 3.01 1x0aA1 ARG 102 HD3 -0.05 -0.07 -0.02 -0.04 3.22 3.03 1x0aA1 HIS 103 H -0.04 0.67 0.12 -0.55 8.41 8.62 1x0aA1 HIS 103 HA -0.01 0.19 1.01 -0.75 4.63 5.07 1x0aA1 HIS 103 HB2 -0.01 0.22 0.16 -0.04 3.26 3.58 1x0aA1 HIS 103 HB3 -0.01 -0.08 0.18 -0.04 3.20 3.24 1x0aA1 HIS 103 HD2 -0.03 0.10 0.08 -0.04 6.97 7.08 1x0aA1 HIS 103 HE1 -0.01 -0.06 -0.05 -0.04 7.75 7.59 1x0aA1 GLY 104 H 0.05 0.58 0.01 -0.55 8.43 8.54 1x0aA1 GLY 104 HA2 0.08 -0.02 0.41 -0.51 4.01 3.96 1x0aA1 GLY 104 HA3 0.04 0.15 0.86 -0.51 4.01 4.55 1x0aA1 LEU 105 H 0.09 0.28 -0.22 -0.55 8.37 7.97 1x0aA1 LEU 105 HA 0.02 0.20 0.69 -0.75 4.35 4.51 1x0aA1 LEU 105 HB2 0.07 0.01 0.10 -0.04 1.64 1.78 1x0aA1 LEU 105 HB3 0.14 0.01 0.08 -0.04 1.64 1.83 1x0aA1 LEU 105 HG 0.06 0.02 -0.18 -0.04 1.64 1.51 1x0aA1 LEU 105 HD13 0.03 -0.01 -0.18 -0.04 0.93 0.73 1x0aA1 LEU 105 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.87 1x0aA1 GLY 106 H -0.05 0.49 0.34 -0.55 8.43 8.67 1x0aA1 GLY 106 HA2 -0.03 0.38 0.88 -0.51 4.01 4.73 1x0aA1 GLY 106 HA3 -0.08 0.00 0.35 -0.51 4.01 3.78 1x0aA1 ALA 107 H -0.05 0.70 0.41 -0.55 8.40 8.91 1x0aA1 ALA 107 HA -0.23 0.34 1.24 -0.75 4.34 4.94 1x0aA1 ALA 107 HB3 0.01 -0.02 0.08 -0.04 1.41 1.43 1x0aA1 VAL 108 H -0.37 0.66 0.39 -0.55 8.24 8.38 1x0aA1 VAL 108 HA -0.08 0.38 1.14 -0.75 4.13 4.81 1x0aA1 VAL 108 HB -0.13 -0.09 0.11 -0.04 2.12 1.97 1x0aA1 VAL 108 HG13 -0.05 -0.02 -0.25 -0.04 0.97 0.61 1x0aA1 VAL 108 HG23 -0.09 0.02 -0.28 -0.04 0.95 0.56 1x0aA1 GLY 109 H -0.01 0.67 0.42 -0.55 8.43 8.96 1x0aA1 GLY 109 HA2 0.11 0.19 1.06 -0.51 4.01 4.86 1x0aA1 GLY 109 HA3 0.08 0.04 0.42 -0.51 4.01 4.04 1x0aA1 VAL 110 H 0.03 0.76 0.42 -0.55 8.24 8.90 1x0aA1 VAL 110 HA -0.04 0.25 1.12 -0.75 4.13 4.71 1x0aA1 VAL 110 HB -0.04 -0.18 0.17 -0.04 2.12 2.03 1x0aA1 VAL 110 HG13 -0.05 -0.00 -0.17 -0.04 0.97 0.72 1x0aA1 VAL 110 HG23 0.04 0.02 -0.21 -0.04 0.95 0.76 1x0aA1 ARG 111 H -0.08 0.61 0.40 -0.55 8.46 8.84 1x0aA1 ARG 111 HA -0.13 0.15 0.88 -0.75 4.34 4.49 1x0aA1 ARG 111 HB2 -0.08 -0.03 -0.17 -0.04 1.90 1.58 1x0aA1 ARG 111 HB3 -0.06 0.16 -0.36 -0.04 1.80 1.50 1x0aA1 ARG 111 HG2 -0.07 0.09 0.03 -0.04 1.67 1.69 1x0aA1 ARG 111 HG3 -0.10 -0.14 -0.15 -0.04 1.67 1.24 1x0aA1 ARG 111 HD2 -0.05 0.10 -0.10 -0.04 3.22 3.12 1x0aA1 ARG 111 HD3 -0.04 0.28 -0.01 -0.04 3.22 3.41 1x0aA1 ARG 112 H -0.13 0.17 0.10 -0.55 8.46 8.04 1x0aA1 ARG 112 HA -0.16 0.01 0.43 -0.75 4.34 3.87 1x0aA1 ARG 112 HB2 -0.26 -0.03 -0.05 -0.04 1.90 1.51 1x0aA1 ARG 112 HB3 -0.70 -0.13 0.25 -0.04 1.80 1.18 1x0aA1 ARG 112 HG2 -0.18 0.06 0.08 -0.04 1.67 1.59 1x0aA1 ARG 112 HG3 -0.15 0.07 -0.04 -0.04 1.67 1.51 1x0aA1 ARG 112 HD2 -0.57 -0.04 0.01 -0.04 3.22 2.57 1x0aA1 ARG 112 HD3 -0.10 0.09 -0.00 -0.04 3.22 3.17 1x0aA1 SER 113 H -0.19 0.55 -0.02 -0.55 8.46 8.25 1x0aA1 SER 113 HA -0.07 0.19 0.75 -0.75 4.49 4.61 1x0aA1 SER 113 HB2 -0.22 0.02 -0.18 -0.04 3.95 3.53 1x0aA1 SER 113 HB3 -0.50 0.07 -0.20 -0.04 3.93 3.25 1x0aA1 THR 114 H 0.06 0.24 0.10 -0.55 8.28 8.13 1x0aA1 THR 114 HA -0.02 0.06 0.74 -0.75 4.39 4.42 1x0aA1 THR 114 HB -0.05 -0.07 0.16 -0.04 4.32 4.32 1x0aA1 THR 114 HG23 -0.07 0.01 -0.21 -0.04 1.22 0.91 1x0aA1 HIS 115 H 0.09 0.15 0.15 -0.55 8.41 8.26 1x0aA1 HIS 115 HA 0.07 0.04 0.41 -0.75 4.63 4.39 1x0aA1 HIS 115 HB2 0.07 0.03 0.18 -0.04 3.26 3.50 1x0aA1 HIS 115 HB3 0.06 0.04 0.13 -0.04 3.20 3.39 1x0aA1 HIS 115 HD2 0.17 0.01 0.06 -0.04 6.97 7.16 1x0aA1 HIS 115 HE1 0.38 0.03 -0.00 -0.04 7.75 8.12 1x0aA1 PHE 116 H -0.13 0.15 0.15 -0.55 8.34 7.96 1x0aA1 PHE 116 HA 0.11 0.17 0.93 -0.75 4.62 5.07 1x0aA1 PHE 116 HB2 -0.12 0.00 -0.24 -0.04 3.15 2.75 1x0aA1 PHE 116 HB3 -0.12 0.10 -0.09 -0.04 3.06 2.91 1x0aA1 PHE 116 HD2 -0.65 0.05 -0.30 -0.04 7.28 6.34 1x0aA1 PHE 116 HE2 -0.29 0.01 -0.15 -0.04 7.38 6.91 1x0aA1 PHE 116 HZ -0.11 -0.01 -0.24 -0.04 7.32 6.92 1x0aA1 GLY 117 H -0.08 0.00 -0.16 -0.55 8.43 7.64 1x0aA1 GLY 117 HA2 0.54 0.04 0.25 -0.51 4.01 4.32 1x0aA1 GLY 117 HA3 0.26 0.16 0.50 -0.51 4.01 4.42 1x0aA1 MET 118 H -0.05 0.26 0.12 -0.55 8.47 8.25 1x0aA1 MET 118 HA -0.44 0.01 0.48 -0.75 4.52 3.81 1x0aA1 MET 118 HB2 -0.17 0.07 0.11 -0.04 2.15 2.11 1x0aA1 MET 118 HB3 -0.28 0.07 0.17 -0.04 2.03 1.95 1x0aA1 MET 118 HG2 -0.22 -0.24 -0.18 -0.04 2.63 1.95 1x0aA1 MET 118 HG3 -0.23 0.01 -0.01 -0.04 2.56 2.28 1x0aA1 MET 118 HE3 -0.10 0.00 -0.09 -0.04 2.10 1.88 1x0aA1 ALA 119 H -0.08 0.20 0.13 -0.55 8.40 8.10 1x0aA1 ALA 119 HA -0.27 0.12 0.21 -0.75 4.34 3.65 1x0aA1 ALA 119 HB3 0.14 0.04 -0.10 -0.04 1.41 1.44 1x0aA1 GLY 120 H -0.14 0.05 -0.28 -0.55 8.43 7.52 1x0aA1 GLY 120 HA2 -0.05 0.10 0.30 -0.51 4.01 3.85 1x0aA1 GLY 120 HA3 -0.09 0.07 0.15 -0.51 4.01 3.63 1x0aA1 LEU 121 H -0.35 0.39 -0.46 -0.55 8.37 7.40 1x0aA1 LEU 121 HA -0.18 0.07 0.34 -0.75 4.35 3.83 1x0aA1 LEU 121 HB2 -0.87 0.15 0.05 -0.04 1.64 0.93 1x0aA1 LEU 121 HB3 -0.46 0.01 -0.06 -0.04 1.64 1.09 1x0aA1 LEU 121 HG -0.38 -0.11 -0.00 -0.04 1.64 1.10 1x0aA1 LEU 121 HD13 -0.74 0.01 0.05 -0.04 0.93 0.20 1x0aA1 LEU 121 HD23 -0.37 0.01 -0.13 -0.04 0.89 0.35 1x0aA1 TYR 122 H -0.50 0.32 -0.22 -0.55 8.29 7.34 1x0aA1 TYR 122 HA 0.03 0.09 0.41 -0.75 4.56 4.33 1x0aA1 TYR 122 HB2 -0.19 0.08 0.01 -0.04 3.06 2.91 1x0aA1 TYR 122 HB3 -0.10 0.02 -0.07 -0.04 2.98 2.79 1x0aA1 TYR 122 HD2 -0.45 0.01 -0.12 -0.04 7.15 6.55 1x0aA1 TYR 122 HE2 -0.60 0.04 -0.22 -0.04 6.85 6.03 1x0aA1 ALA 123 H 0.00 0.32 -0.19 -0.55 8.40 7.99 1x0aA1 ALA 123 HA 0.03 0.05 0.25 -0.75 4.34 3.92 1x0aA1 ALA 123 HB3 0.01 0.02 -0.19 -0.04 1.41 1.20 1x0aA1 GLU 124 H -0.01 0.59 -0.28 -0.55 8.60 8.36 1x0aA1 GLU 124 HA 0.03 0.01 0.26 -0.75 4.29 3.85 1x0aA1 GLU 124 HB2 0.00 0.05 0.04 -0.04 2.09 2.14 1x0aA1 GLU 124 HB3 0.02 0.10 0.05 -0.04 1.99 2.12 1x0aA1 GLU 124 HG2 0.05 -0.00 -0.23 -0.04 2.34 2.11 1x0aA1 GLU 124 HG3 0.04 -0.02 -0.06 -0.04 2.34 2.26 1x0aA1 LYS 125 H 0.06 0.43 -0.31 -0.55 8.42 8.05 1x0aA1 LYS 125 HA 0.06 0.02 0.32 -0.75 4.32 3.97 1x0aA1 LYS 125 HB2 0.12 0.08 0.09 -0.04 1.87 2.11 1x0aA1 LYS 125 HB3 0.07 0.07 0.06 -0.04 1.79 1.95 1x0aA1 LYS 125 HG2 0.00 0.01 -0.18 -0.04 1.46 1.25 1x0aA1 LYS 125 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.39 1x0aA1 LYS 125 HD2 -0.23 -0.02 -0.05 -0.04 1.69 1.34 1x0aA1 LYS 125 HD3 -0.09 -0.01 -0.06 -0.04 1.68 1.48 1x0aA1 LYS 125 HE2 -0.10 0.02 -0.08 -0.04 2.99 2.78 1x0aA1 LYS 125 HE3 -0.15 -0.00 -0.06 -0.04 2.99 2.74 1x0aA1 LEU 126 H 0.06 0.45 -0.32 -0.55 8.37 8.02 1x0aA1 LEU 126 HA 0.12 0.04 0.36 -0.75 4.35 4.11 1x0aA1 LEU 126 HB2 0.05 0.13 0.09 -0.04 1.64 1.87 1x0aA1 LEU 126 HB3 0.09 -0.04 -0.14 -0.04 1.64 1.51 1x0aA1 LEU 126 HG 0.04 0.05 -0.02 -0.04 1.64 1.67 1x0aA1 LEU 126 HD13 -0.00 -0.02 -0.15 -0.04 0.93 0.72 1x0aA1 LEU 126 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.79 1x0aA1 ALA 127 H 0.05 0.50 -0.20 -0.55 8.40 8.21 1x0aA1 ALA 127 HA 0.05 0.37 0.48 -0.75 4.34 4.49 1x0aA1 ALA 127 HB3 0.03 -0.03 -0.12 -0.04 1.41 1.25 1x0aA1 ARG 128 H 0.05 0.51 -0.32 -0.55 8.46 8.15 1x0aA1 ARG 128 HA 0.01 0.02 0.43 -0.75 4.34 4.05 1x0aA1 ARG 128 HB2 0.04 0.16 0.08 -0.04 1.90 2.13 1x0aA1 ARG 128 HB3 0.02 -0.06 0.06 -0.04 1.80 1.79 1x0aA1 ARG 128 HG2 0.03 -0.05 -0.02 -0.04 1.67 1.58 1x0aA1 ARG 128 HG3 0.04 0.16 -0.03 -0.04 1.67 1.80 1x0aA1 ARG 128 HD2 0.06 -0.01 -0.09 -0.04 3.22 3.14 1x0aA1 ARG 128 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.16 1x0aA1 GLU 129 H 0.05 0.37 -0.69 -0.55 8.60 7.79 1x0aA1 GLU 129 HA -0.03 0.10 0.70 -0.75 4.29 4.30 1x0aA1 GLU 129 HB2 0.26 0.21 0.12 -0.04 2.09 2.64 1x0aA1 GLU 129 HB3 0.15 -0.07 0.11 -0.04 1.99 2.14 1x0aA1 GLU 129 HG2 0.07 0.13 -0.07 -0.04 2.34 2.42 1x0aA1 GLU 129 HG3 0.12 -0.07 -0.03 -0.04 2.34 2.32 1x0aA1 GLY 130 H -0.09 0.48 -0.36 -0.55 8.43 7.92 1x0aA1 GLY 130 HA2 -0.14 0.00 0.30 -0.51 4.01 3.66 1x0aA1 GLY 130 HA3 -0.35 0.07 0.67 -0.51 4.01 3.89 1x0aA1 PHE 131 H -0.04 0.27 0.00 -0.55 8.34 8.01 1x0aA1 PHE 131 HA -0.09 0.22 1.01 -0.75 4.62 5.00 1x0aA1 PHE 131 HB2 -0.03 -0.00 -0.18 -0.04 3.15 2.90 1x0aA1 PHE 131 HB3 -0.04 -0.03 -0.02 -0.04 3.06 2.94 1x0aA1 PHE 131 HD2 -0.02 0.07 -0.28 -0.04 7.28 7.01 1x0aA1 PHE 131 HE2 -0.01 -0.02 -0.17 -0.04 7.38 7.14 1x0aA1 PHE 131 HZ -0.01 0.01 -0.09 -0.04 7.32 7.19 1x0aA1 VAL 132 H 0.03 0.57 0.43 -0.55 8.24 8.72 1x0aA1 VAL 132 HA -0.11 0.20 0.91 -0.75 4.13 4.38 1x0aA1 VAL 132 HB -0.07 -0.08 0.23 -0.04 2.12 2.16 1x0aA1 VAL 132 HG13 -0.03 -0.00 -0.03 -0.04 0.97 0.88 1x0aA1 VAL 132 HG23 -0.23 -0.00 0.09 -0.04 0.95 0.77 1x0aA1 ALA 133 H -0.29 0.72 0.43 -0.55 8.40 8.72 1x0aA1 ALA 133 HA 0.06 0.39 1.24 -0.75 4.34 5.28 1x0aA1 ALA 133 HB3 0.01 -0.03 -0.04 -0.04 1.41 1.31 1x0aA1 TRP 134 H 0.24 0.64 0.37 -0.55 7.97 8.67 1x0aA1 TRP 134 HA 0.22 0.24 1.03 -0.75 4.62 5.36 1x0aA1 TRP 134 HB2 0.32 0.01 -0.05 -0.04 3.23 3.48 1x0aA1 TRP 134 HB3 0.18 -0.00 0.16 -0.04 3.23 3.53 1x0aA1 TRP 134 HD1 0.48 -0.03 -0.13 -0.04 7.22 7.49 1x0aA1 TRP 134 HE1 0.12 -0.01 -0.13 -0.04 10.20 10.13 1x0aA1 TRP 134 HE3 0.36 0.03 0.03 -0.04 7.59 7.96 1x0aA1 TRP 134 HZ2 0.03 -0.02 -0.10 -0.04 7.44 7.31 1x0aA1 TRP 134 HZ3 0.03 -0.03 -0.12 -0.04 7.13 6.97 1x0aA1 TRP 134 HH2 0.02 -0.01 -0.07 -0.04 7.19 7.09 1x0aA1 VAL 135 H -0.27 0.72 0.36 -0.55 8.24 8.50 1x0aA1 VAL 135 HA -0.12 0.37 1.20 -0.75 4.13 4.83 1x0aA1 VAL 135 HB -0.04 -0.10 0.05 -0.04 2.12 1.99 1x0aA1 VAL 135 HG13 0.08 -0.00 -0.13 -0.04 0.97 0.88 1x0aA1 VAL 135 HG23 0.02 -0.03 -0.29 -0.04 0.95 0.61 1x0aA1 THR 136 H -0.04 0.72 0.45 -0.55 8.28 8.86 1x0aA1 THR 136 HA -0.16 0.24 1.09 -0.75 4.39 4.80 1x0aA1 THR 136 HB -0.09 0.06 0.14 -0.04 4.32 4.39 1x0aA1 THR 136 HG23 -0.61 -0.02 -0.16 -0.04 1.22 0.39 1x0aA1 THR 137 H -0.06 0.56 0.29 -0.55 8.28 8.52 1x0aA1 THR 137 HA -0.01 0.24 0.88 -0.75 4.39 4.75 1x0aA1 THR 137 HB -0.83 -0.02 -0.07 -0.04 4.32 3.36 1x0aA1 THR 137 HG23 -0.29 -0.04 -0.06 -0.04 1.22 0.79 1x0aA1 ASN 138 H -0.06 0.41 0.22 -0.55 8.53 8.56 1x0aA1 ASN 138 HA -0.03 0.12 0.84 -0.75 4.76 4.93 1x0aA1 ASN 138 HB2 -0.03 -0.10 0.21 -0.04 2.88 2.93 1x0aA1 ASN 138 HB3 -0.03 0.05 0.03 -0.04 2.79 2.81 1x0aA1 ASN 138 HD21 -0.07 0.40 0.06 -0.04 7.03 7.38 1x0aA1 ASN 138 HD22 -0.04 -0.13 0.10 -0.04 7.74 7.63 1x0aA1 ALA 139 H -0.01 0.28 0.25 -0.55 8.40 8.37 1x0aA1 ALA 139 HA 0.01 0.12 0.48 -0.75 4.34 4.19 1x0aA1 ALA 139 HB3 0.05 -0.03 -0.01 -0.04 1.41 1.39 1x0aA1 GLU 140 H 0.03 0.08 0.08 -0.55 8.60 8.25 1x0aA1 GLU 140 HA 0.01 0.27 0.31 -0.75 4.29 4.12 1x0aA1 GLU 140 HB2 0.03 0.15 -0.07 -0.04 2.09 2.15 1x0aA1 GLU 140 HB3 0.01 0.18 -0.21 -0.04 1.99 1.93 1x0aA1 GLU 140 HG2 0.06 -0.08 -0.07 -0.04 2.34 2.22 1x0aA1 GLU 140 HG3 0.07 0.00 -0.03 -0.04 2.34 2.34 1x0aA1 PRO 141 HA 0.02 -0.08 -0.33 -0.51 4.44 3.54 1x0aA1 PRO 141 HB2 0.03 0.09 -0.18 -0.04 2.28 2.18 1x0aA1 PRO 141 HB3 0.04 -0.10 -0.50 -0.04 2.02 1.41 1x0aA1 PRO 141 HG2 0.10 0.07 -0.22 -0.04 2.03 1.94 1x0aA1 PRO 141 HG3 0.06 -0.02 -0.30 -0.04 2.03 1.73 1x0aA1 PRO 141 HD2 0.04 0.17 0.01 -0.04 3.68 3.87 1x0aA1 PRO 141 HD3 0.02 0.32 -0.08 -0.04 3.65 3.88 1x0aA1 ASP 142 H -0.01 0.27 0.30 -0.55 8.40 8.41 1x0aA1 ASP 142 HA -0.09 0.24 0.72 -0.75 4.63 4.75 1x0aA1 ASP 142 HB2 -0.04 -0.14 0.05 -0.04 2.71 2.54 1x0aA1 ASP 142 HB3 -0.08 -0.04 0.10 -0.04 2.70 2.63 1x0aA1 VAL 143 H -0.02 0.35 0.34 -0.55 8.24 8.37 1x0aA1 VAL 143 HA -0.04 0.28 1.08 -0.75 4.13 4.69 1x0aA1 VAL 143 HB 0.03 0.00 -0.10 -0.04 2.12 2.01 1x0aA1 VAL 143 HG13 0.02 0.07 -0.39 -0.04 0.97 0.63 1x0aA1 VAL 143 HG23 -0.02 -0.04 -0.33 -0.04 0.95 0.52 1x0aA1 VAL 144 H -0.01 0.55 0.19 -0.55 8.24 8.42 1x0aA1 VAL 144 HA -0.01 0.18 0.44 -0.75 4.13 3.99 1x0aA1 VAL 144 HB -0.04 0.14 -0.18 -0.04 2.12 2.00 1x0aA1 VAL 144 HG13 -0.01 -0.02 -0.39 -0.04 0.97 0.51 1x0aA1 VAL 144 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.92 1x0aA1 PRO 145 HA -0.06 0.06 0.53 -0.51 4.44 4.46 1x0aA1 PRO 145 HB2 -0.44 0.09 0.02 -0.04 2.28 1.90 1x0aA1 PRO 145 HB3 0.06 -0.00 0.06 -0.04 2.02 2.10 1x0aA1 PRO 145 HG2 -0.15 -0.02 -0.10 -0.04 2.03 1.72 1x0aA1 PRO 145 HG3 -0.04 0.05 0.01 -0.04 2.03 2.01 1x0aA1 PRO 145 HD2 -0.05 0.09 0.16 -0.04 3.68 3.84 1x0aA1 PRO 145 HD3 -0.00 0.12 0.20 -0.04 3.65 3.92 1x0aA1 PHE 146 H -0.97 0.07 0.10 -0.55 8.34 7.00 1x0aA1 PHE 146 HA -0.17 0.06 0.41 -0.75 4.62 4.17 1x0aA1 PHE 146 HB2 -0.10 0.03 -0.14 -0.04 3.15 2.91 1x0aA1 PHE 146 HB3 -0.41 0.00 0.10 -0.04 3.06 2.71 1x0aA1 PHE 146 HD2 -0.03 -0.00 -0.05 -0.04 7.28 7.15 1x0aA1 PHE 146 HE2 -0.00 0.02 -0.00 -0.04 7.38 7.35 1x0aA1 PHE 146 HZ -0.00 0.02 0.00 -0.04 7.32 7.30 1x0aA1 GLY 147 H -0.63 0.15 0.18 -0.55 8.43 7.58 1x0aA1 GLY 147 HA2 -0.55 -0.01 0.33 -0.51 4.01 3.27 1x0aA1 GLY 147 HA3 -0.52 0.10 0.56 -0.51 4.01 3.63 1x0aA1 GLY 148 H -0.22 0.51 -0.25 -0.55 8.43 7.93 1x0aA1 GLY 148 HA2 -0.10 0.16 0.87 -0.51 4.01 4.43 1x0aA1 GLY 148 HA3 -0.10 0.01 0.23 -0.51 4.01 3.64 1x0aA1 ARG 149 H -0.04 0.10 0.15 -0.55 8.46 8.11 1x0aA1 ARG 149 HA -0.01 0.26 0.96 -0.75 4.34 4.80 1x0aA1 ARG 149 HB2 0.01 0.02 0.11 -0.04 1.90 2.01 1x0aA1 ARG 149 HB3 -0.02 0.02 -0.08 -0.04 1.80 1.68 1x0aA1 ARG 149 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.60 1x0aA1 ARG 149 HG3 0.01 0.01 -0.18 -0.04 1.67 1.47 1x0aA1 ARG 149 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 1x0aA1 ARG 149 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 1x0aA1 GLU 150 H -0.00 0.08 0.05 -0.55 8.60 8.19 1x0aA1 GLU 150 HA 0.10 0.22 0.87 -0.75 4.29 4.72 1x0aA1 GLU 150 HB2 0.02 -0.03 0.00 -0.04 2.09 2.04 1x0aA1 GLU 150 HB3 0.05 0.08 0.02 -0.04 1.99 2.10 1x0aA1 GLU 150 HG2 0.02 -0.11 -0.22 -0.04 2.34 1.99 1x0aA1 GLU 150 HG3 0.03 0.01 -0.04 -0.04 2.34 2.30 1x0aA1 LYS 151 H 0.03 0.14 -0.00 -0.55 8.42 8.03 1x0aA1 LYS 151 HA -0.03 0.05 -0.06 -0.75 4.32 3.52 1x0aA1 LYS 151 HB2 -0.02 0.03 -0.07 -0.04 1.87 1.78 1x0aA1 LYS 151 HB3 -0.04 -0.11 -0.42 -0.04 1.79 1.18 1x0aA1 LYS 151 HG2 -0.20 -0.02 -0.38 -0.04 1.46 0.82 1x0aA1 LYS 151 HG3 -0.28 -0.02 -0.11 -0.04 1.46 1.01 1x0aA1 LYS 151 HD2 -0.18 -0.03 -0.06 -0.04 1.69 1.39 1x0aA1 LYS 151 HD3 -0.12 0.21 -0.18 -0.04 1.68 1.56 1x0aA1 LYS 151 HE2 -0.34 -0.05 0.18 -0.04 2.99 2.74 1x0aA1 LYS 151 HE3 -1.09 0.03 -0.06 -0.04 2.99 1.83 1x0aA1 ALA 152 H 0.02 0.47 0.34 -0.55 8.40 8.69 1x0aA1 ALA 152 HA 0.05 0.16 0.83 -0.75 4.34 4.63 1x0aA1 ALA 152 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 1x0aA1 LEU 153 H 0.04 0.40 0.33 -0.55 8.37 8.60 1x0aA1 LEU 153 HA 0.06 0.15 0.95 -0.75 4.35 4.75 1x0aA1 LEU 153 HB2 0.09 0.03 -0.01 -0.04 1.64 1.71 1x0aA1 LEU 153 HB3 0.06 0.06 0.06 -0.04 1.64 1.77 1x0aA1 LEU 153 HG 0.13 -0.05 -0.42 -0.04 1.64 1.26 1x0aA1 LEU 153 HD13 0.17 -0.01 -0.09 -0.04 0.93 0.96 1x0aA1 LEU 153 HD23 0.06 0.03 0.05 -0.04 0.89 0.98 1x0aA1 GLY 154 H 0.02 0.14 0.15 -0.55 8.43 8.20 1x0aA1 GLY 154 HA2 0.01 0.14 0.46 -0.51 4.01 4.11 1x0aA1 GLY 154 HA3 0.02 0.08 0.22 -0.51 4.01 3.81 1x0aA1 THR 155 H 0.01 0.18 0.11 -0.55 8.28 8.03 1x0aA1 THR 155 HA -0.02 0.14 0.37 -0.75 4.39 4.12 1x0aA1 THR 155 HB -0.03 -0.03 0.11 -0.04 4.32 4.33 1x0aA1 THR 155 HG23 -0.07 -0.03 0.08 -0.04 1.22 1.16 1x0aA1 ASN 156 H 0.01 -0.14 -0.63 -0.55 8.53 7.22 1x0aA1 ASN 156 HA -0.01 0.22 0.39 -0.75 4.76 4.60 1x0aA1 ASN 156 HB2 0.01 0.02 -0.05 -0.04 2.88 2.81 1x0aA1 ASN 156 HB3 -0.00 0.05 0.12 -0.04 2.79 2.92 1x0aA1 ASN 156 HD21 0.01 -0.13 0.13 -0.04 7.03 6.99 1x0aA1 ASN 156 HD22 0.01 0.39 0.15 -0.04 7.74 8.24 1x0aA1 PRO 157 HA -0.02 0.26 0.85 -0.51 4.44 5.02 1x0aA1 PRO 157 HB2 -0.01 -0.01 -0.11 -0.04 2.28 2.11 1x0aA1 PRO 157 HB3 0.01 -0.12 -0.09 -0.04 2.02 1.78 1x0aA1 PRO 157 HG2 0.03 0.04 0.01 -0.04 2.03 2.07 1x0aA1 PRO 157 HG3 0.07 -0.05 -0.02 -0.04 2.03 1.99 1x0aA1 PRO 157 HD2 -0.02 0.25 0.10 -0.04 3.68 3.97 1x0aA1 PRO 157 HD3 0.03 -0.08 -0.17 -0.04 3.65 3.39 1x0aA1 LEU 158 H -0.05 0.64 0.41 -0.55 8.37 8.83 1x0aA1 LEU 158 HA -0.30 0.25 1.01 -0.75 4.35 4.56 1x0aA1 LEU 158 HB2 -0.78 0.03 0.08 -0.04 1.64 0.93 1x0aA1 LEU 158 HB3 -0.17 0.03 -0.03 -0.04 1.64 1.43 1x0aA1 LEU 158 HG 0.01 0.06 0.10 -0.04 1.64 1.76 1x0aA1 LEU 158 HD13 0.18 -0.02 -0.31 -0.04 0.93 0.74 1x0aA1 LEU 158 HD23 0.28 0.01 -0.05 -0.04 0.89 1.09 1x0aA1 ALA 159 H -0.36 0.77 0.43 -0.55 8.40 8.70 1x0aA1 ALA 159 HA 0.02 0.22 0.89 -0.75 4.34 4.71 1x0aA1 ALA 159 HB3 -0.03 -0.05 -0.09 -0.04 1.41 1.21 1x0aA1 PHE 160 H 0.21 0.50 0.37 -0.55 8.34 8.87 1x0aA1 PHE 160 HA 0.23 0.41 1.01 -0.75 4.62 5.51 1x0aA1 PHE 160 HB2 0.46 -0.01 -0.11 -0.04 3.15 3.45 1x0aA1 PHE 160 HB3 0.19 -0.11 0.05 -0.04 3.06 3.16 1x0aA1 PHE 160 HD2 0.32 -0.06 -0.09 -0.04 7.28 7.41 1x0aA1 PHE 160 HE2 0.10 -0.03 -0.11 -0.04 7.38 7.31 1x0aA1 PHE 160 HZ 0.09 -0.02 -0.05 -0.04 7.32 7.30 1x0aA1 ALA 161 H -0.60 0.60 0.43 -0.55 8.40 8.28 1x0aA1 ALA 161 HA -0.04 0.31 0.80 -0.75 4.34 4.67 1x0aA1 ALA 161 HB3 -0.02 0.00 -0.17 -0.04 1.41 1.19 1x0aA1 ALA 162 H 0.05 0.53 0.32 -0.55 8.40 8.75 1x0aA1 ALA 162 HA 0.04 0.25 0.73 -0.75 4.34 4.61 1x0aA1 ALA 162 HB3 0.22 0.00 0.01 -0.04 1.41 1.60 1x0aA1 PRO 163 HA 0.08 0.06 0.65 -0.51 4.44 4.72 1x0aA1 PRO 163 HB2 0.06 0.01 -0.01 -0.04 2.28 2.30 1x0aA1 PRO 163 HB3 0.04 0.19 0.09 -0.04 2.02 2.30 1x0aA1 PRO 163 HG2 0.31 -0.05 0.04 -0.04 2.03 2.29 1x0aA1 PRO 163 HG3 0.05 0.06 -0.01 -0.04 2.03 2.08 1x0aA1 PRO 163 HD2 0.22 0.03 0.10 -0.04 3.68 3.99 1x0aA1 PRO 163 HD3 0.06 0.30 0.10 -0.04 3.65 4.06 1x0aA1 ALA 164 H -0.01 0.53 0.36 -0.55 8.40 8.74 1x0aA1 ALA 164 HA -0.04 0.15 0.70 -0.75 4.34 4.39 1x0aA1 ALA 164 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.31 1x0aA1 PRO 165 HA -0.13 0.11 0.48 -0.51 4.44 4.39 1x0aA1 PRO 165 HB2 -0.18 0.01 0.08 -0.04 2.28 2.14 1x0aA1 PRO 165 HB3 -0.11 0.03 0.08 -0.04 2.02 1.99 1x0aA1 PRO 165 HG2 -0.08 0.02 0.09 -0.04 2.03 2.02 1x0aA1 PRO 165 HG3 -0.07 0.01 -0.00 -0.04 2.03 1.93 1x0aA1 PRO 165 HD2 -0.14 0.01 0.22 -0.04 3.68 3.72 1x0aA1 PRO 165 HD3 -0.09 0.26 0.28 -0.04 3.65 4.06 1x0aA1 GLN 166 H -0.62 0.07 -0.17 -0.55 8.47 7.20 1x0aA1 GLN 166 HA -0.40 0.13 0.47 -0.75 4.36 3.80 1x0aA1 GLN 166 HB2 -2.64 -0.03 -0.05 -0.04 2.15 -0.60 1x0aA1 GLN 166 HB3 -0.90 0.01 0.03 -0.04 2.02 1.13 1x0aA1 GLN 166 HG2 -0.47 0.03 -0.02 -0.04 2.40 1.90 1x0aA1 GLN 166 HG3 -0.38 0.02 -0.04 -0.04 2.39 1.94 1x0aA1 GLN 166 HE21 0.02 0.35 0.22 -0.04 6.97 7.51 1x0aA1 GLN 166 HE22 -0.03 0.00 0.00 -0.04 7.69 7.62 1x0aA1 GLY 167 H -0.55 0.24 -0.38 -0.55 8.43 7.20 1x0aA1 GLY 167 HA2 -0.14 0.08 0.21 -0.51 4.01 3.65 1x0aA1 GLY 167 HA3 -0.17 0.09 0.52 -0.51 4.01 3.94 1x0aA1 ILE 168 H 0.11 0.18 0.07 -0.55 8.25 8.06 1x0aA1 ILE 168 HA 0.13 0.20 0.96 -0.75 4.18 4.72 1x0aA1 ILE 168 HB 0.09 -0.05 0.07 -0.04 1.89 1.96 1x0aA1 ILE 168 HG12 0.03 -0.08 -0.12 -0.04 1.49 1.29 1x0aA1 ILE 168 HG13 0.04 0.03 -0.09 -0.04 1.21 1.15 1x0aA1 ILE 168 HG23 0.08 0.02 -0.26 -0.04 0.93 0.73 1x0aA1 ILE 168 HD13 0.03 0.02 -0.21 -0.04 0.88 0.68 1x0aA1 LEU 169 H 0.29 0.54 0.23 -0.55 8.37 8.89 1x0aA1 LEU 169 HA 0.21 0.15 0.55 -0.75 4.35 4.50 1x0aA1 LEU 169 HB2 0.35 -0.00 0.07 -0.04 1.64 2.01 1x0aA1 LEU 169 HB3 0.21 -0.04 0.18 -0.04 1.64 1.96 1x0aA1 LEU 169 HG -0.03 0.02 0.03 -0.04 1.64 1.62 1x0aA1 LEU 169 HD13 0.10 -0.01 -0.03 -0.04 0.93 0.95 1x0aA1 LEU 169 HD23 0.19 -0.01 -0.29 -0.04 0.89 0.74 1x0aA1 VAL 170 H 0.09 0.57 0.12 -0.55 8.24 8.48 1x0aA1 VAL 170 HA 0.09 0.30 1.05 -0.75 4.13 4.82 1x0aA1 VAL 170 HB 0.04 -0.09 0.06 -0.04 2.12 2.09 1x0aA1 VAL 170 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.72 1x0aA1 VAL 170 HG23 0.06 0.04 -0.31 -0.04 0.95 0.70 1x0aA1 ALA 171 H 0.15 0.78 0.35 -0.55 8.40 9.14 1x0aA1 ALA 171 HA 0.06 0.08 0.87 -0.75 4.34 4.60 1x0aA1 ALA 171 HB3 0.15 0.01 0.06 -0.04 1.41 1.59 1x0aA1 ASP 172 H 0.02 0.29 0.14 -0.55 8.40 8.30 1x0aA1 ASP 172 HA -0.01 0.16 0.83 -0.75 4.63 4.85 1x0aA1 ASP 172 HB2 -0.04 0.01 -0.15 -0.04 2.71 2.49 1x0aA1 ASP 172 HB3 -0.03 0.04 0.12 -0.04 2.70 2.79 1x0aA1 LEU 173 H -0.01 0.66 0.29 -0.55 8.37 8.76 1x0aA1 LEU 173 HA -0.02 0.04 0.77 -0.75 4.35 4.38 1x0aA1 LEU 173 HB2 -0.01 0.18 0.04 -0.04 1.64 1.82 1x0aA1 LEU 173 HB3 0.01 0.01 -0.11 -0.04 1.64 1.51 1x0aA1 LEU 173 HG 0.02 0.01 0.12 -0.04 1.64 1.76 1x0aA1 LEU 173 HD13 0.03 0.03 -0.15 -0.04 0.93 0.80 1x0aA1 LEU 173 HD23 0.05 -0.04 -0.14 -0.04 0.89 0.73 1x0aA1 ALA 174 H -0.04 0.09 0.15 -0.55 8.40 8.05 1x0aA1 ALA 174 HA -0.01 0.06 0.51 -0.75 4.34 4.15 1x0aA1 ALA 174 HB3 -0.06 -0.01 -0.02 -0.04 1.41 1.28 1x0aA1 THR 175 H -0.01 0.63 0.12 -0.55 8.28 8.48 1x0aA1 THR 175 HA 0.00 0.11 0.61 -0.75 4.39 4.36 1x0aA1 THR 175 HB 0.02 0.04 0.15 -0.04 4.32 4.49 1x0aA1 THR 175 HG23 0.03 0.01 -0.10 -0.04 1.22 1.11 1x0aA1 SER 176 H -0.04 0.01 -0.29 -0.55 8.46 7.60 1x0aA1 SER 176 HA -0.01 -0.03 0.73 -0.75 4.49 4.44 1x0aA1 SER 176 HB2 -0.07 0.12 0.05 -0.04 3.95 4.01 1x0aA1 SER 176 HB3 -0.03 -0.02 -0.10 -0.04 3.93 3.74 1x0aA1 GLU 177 H -0.04 0.73 0.13 -0.55 8.60 8.87 1x0aA1 GLU 177 HA -0.05 -0.03 0.33 -0.75 4.29 3.78 1x0aA1 GLU 177 HB2 -0.04 0.06 0.19 -0.04 2.09 2.27 1x0aA1 GLU 177 HB3 0.03 -0.06 -0.05 -0.04 1.99 1.86 1x0aA1 GLU 177 HG2 0.04 0.10 -0.22 -0.04 2.34 2.22 1x0aA1 GLU 177 HG3 0.12 0.24 0.01 -0.04 2.34 2.66 1x0aA1 SER 178 H -0.33 0.19 -0.20 -0.55 8.46 7.57 1x0aA1 SER 178 HA -0.55 0.16 0.74 -0.75 4.49 4.09 1x0aA1 SER 178 HB2 -2.64 0.08 -0.15 -0.04 3.95 1.19 1x0aA1 SER 178 HB3 -1.33 -0.00 -0.07 -0.04 3.93 2.48 1x0aA1 ALA 179 H -0.35 0.12 0.15 -0.55 8.40 7.77 1x0aA1 ALA 179 HA -0.13 0.14 0.61 -0.75 4.34 4.20 1x0aA1 ALA 179 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 1x0aA1 MET 180 H -0.16 0.17 0.17 -0.55 8.47 8.10 1x0aA1 MET 180 HA -0.37 0.19 0.43 -0.75 4.52 4.02 1x0aA1 MET 180 HB2 -0.22 0.04 0.12 -0.04 2.15 2.04 1x0aA1 MET 180 HB3 -0.32 -0.02 0.06 -0.04 2.03 1.70 1x0aA1 MET 180 HG2 -0.34 0.06 -0.01 -0.04 2.63 2.30 1x0aA1 MET 180 HG3 -1.64 -0.04 -0.04 -0.04 2.56 0.80 1x0aA1 MET 180 HE3 -0.13 0.01 -0.04 -0.04 2.10 1.90 1x0aA1 GLY 181 H -0.21 0.05 -0.17 -0.55 8.43 7.55 1x0aA1 GLY 181 HA2 -0.10 0.15 0.40 -0.51 4.01 3.94 1x0aA1 GLY 181 HA3 -0.19 0.15 0.27 -0.51 4.01 3.74 1x0aA1 LYS 182 H -0.18 0.20 -0.47 -0.55 8.42 7.42 1x0aA1 LYS 182 HA 0.03 0.04 0.49 -0.75 4.32 4.13 1x0aA1 LYS 182 HB2 -0.33 0.18 0.06 -0.04 1.87 1.74 1x0aA1 LYS 182 HB3 0.08 0.08 0.04 -0.04 1.79 1.95 1x0aA1 LYS 182 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 1x0aA1 LYS 182 HG3 -0.08 -0.16 0.00 -0.04 1.46 1.18 1x0aA1 LYS 182 HD2 -0.10 0.01 0.07 -0.04 1.69 1.63 1x0aA1 LYS 182 HD3 -0.41 -0.16 0.14 -0.04 1.68 1.21 1x0aA1 LYS 182 HE2 -0.02 0.04 0.04 -0.04 2.99 3.01 1x0aA1 LYS 182 HE3 0.08 0.02 0.05 -0.04 2.99 3.10 1x0aA1 VAL 183 H -0.20 0.23 -0.32 -0.55 8.24 7.40 1x0aA1 VAL 183 HA 0.15 0.08 0.43 -0.75 4.13 4.03 1x0aA1 VAL 183 HB -0.38 0.16 0.16 -0.04 2.12 2.02 1x0aA1 VAL 183 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 1x0aA1 VAL 183 HG23 0.03 0.01 -0.06 -0.04 0.95 0.90 1x0aA1 PHE 184 H -0.31 0.42 -0.09 -0.55 8.34 7.80 1x0aA1 PHE 184 HA -0.07 0.09 0.35 -0.75 4.62 4.23 1x0aA1 PHE 184 HB2 -0.07 0.08 0.12 -0.04 3.15 3.24 1x0aA1 PHE 184 HB3 -0.06 -0.00 -0.02 -0.04 3.06 2.94 1x0aA1 PHE 184 HD2 -0.12 -0.00 -0.06 -0.04 7.28 7.06 1x0aA1 PHE 184 HE2 -0.32 0.00 -0.07 -0.04 7.38 6.95 1x0aA1 PHE 184 HZ -0.67 -0.01 -0.05 -0.04 7.32 6.54 1x0aA1 LEU 185 H 0.10 0.47 -0.24 -0.55 8.37 8.14 1x0aA1 LEU 185 HA 0.07 0.00 0.36 -0.75 4.35 4.03 1x0aA1 LEU 185 HB2 0.07 0.01 0.02 -0.04 1.64 1.70 1x0aA1 LEU 185 HB3 0.08 0.10 0.09 -0.04 1.64 1.87 1x0aA1 LEU 185 HG 0.06 0.05 -0.18 -0.04 1.64 1.52 1x0aA1 LEU 185 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 1x0aA1 LEU 185 HD23 0.06 -0.03 -0.06 -0.04 0.89 0.81 1x0aA1 ALA 186 H 0.08 0.46 -0.30 -0.55 8.40 8.10 1x0aA1 ALA 186 HA 0.03 -0.01 0.37 -0.75 4.34 3.98 1x0aA1 ALA 186 HB3 0.04 0.09 0.03 -0.04 1.41 1.53 1x0aA1 ARG 187 H -0.01 0.42 -0.32 -0.55 8.46 8.00 1x0aA1 ARG 187 HA -0.23 0.01 0.41 -0.75 4.34 3.77 1x0aA1 ARG 187 HB2 -0.00 0.19 0.15 -0.04 1.90 2.19 1x0aA1 ARG 187 HB3 -0.12 -0.04 -0.03 -0.04 1.80 1.57 1x0aA1 ARG 187 HG2 -0.78 -0.14 -0.20 -0.04 1.67 0.50 1x0aA1 ARG 187 HG3 -0.12 0.26 -0.04 -0.04 1.67 1.73 1x0aA1 ARG 187 HD2 0.14 -0.06 -0.06 -0.04 3.22 3.21 1x0aA1 ARG 187 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.10 1x0aA1 GLU 188 H 0.04 0.47 -0.12 -0.55 8.60 8.44 1x0aA1 GLU 188 HA 0.05 0.05 0.44 -0.75 4.29 4.07 1x0aA1 GLU 188 HB2 0.04 0.10 0.13 -0.04 2.09 2.32 1x0aA1 GLU 188 HB3 0.02 -0.20 0.02 -0.04 1.99 1.79 1x0aA1 GLU 188 HG2 0.05 0.27 0.03 -0.04 2.34 2.65 1x0aA1 GLU 188 HG3 0.02 -0.08 -0.03 -0.04 2.34 2.22 1x0aA1 LYS 189 H 0.03 0.53 -0.16 -0.55 8.42 8.27 1x0aA1 LYS 189 HA 0.03 -0.02 0.62 -0.75 4.32 4.20 1x0aA1 LYS 189 HB2 0.03 0.05 0.06 -0.04 1.87 1.97 1x0aA1 LYS 189 HB3 0.03 -0.01 0.06 -0.04 1.79 1.83 1x0aA1 LYS 189 HG2 0.04 -0.09 0.01 -0.04 1.46 1.37 1x0aA1 LYS 189 HG3 0.04 0.09 0.01 -0.04 1.46 1.56 1x0aA1 LYS 189 HD2 0.04 -0.00 -0.08 -0.04 1.69 1.60 1x0aA1 LYS 189 HD3 0.03 0.02 -0.02 -0.04 1.68 1.68 1x0aA1 LYS 189 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 1x0aA1 LYS 189 HE3 0.05 -0.07 -0.04 -0.04 2.99 2.88 1x0aA1 GLY 190 H 0.04 0.27 -0.43 -0.55 8.43 7.76 1x0aA1 GLY 190 HA2 0.07 0.02 0.32 -0.51 4.01 3.90 1x0aA1 GLY 190 HA3 0.04 -0.00 0.45 -0.51 4.01 3.99 1x0aA1 GLU 191 H 0.01 0.56 0.12 -0.55 8.60 8.74 1x0aA1 GLU 191 HA -0.00 0.17 0.97 -0.75 4.29 4.66 1x0aA1 GLU 191 HB2 -0.01 -0.05 0.01 -0.04 2.09 2.00 1x0aA1 GLU 191 HB3 -0.02 0.00 0.11 -0.04 1.99 2.03 1x0aA1 GLU 191 HG2 0.00 0.09 -0.20 -0.04 2.34 2.19 1x0aA1 GLU 191 HG3 0.01 -0.07 -0.40 -0.04 2.34 1.84 1x0aA1 ARG 192 H -0.04 0.08 0.17 -0.55 8.46 8.11 1x0aA1 ARG 192 HA -0.05 0.15 0.72 -0.75 4.34 4.41 1x0aA1 ARG 192 HB2 -0.07 -0.06 0.08 -0.04 1.90 1.81 1x0aA1 ARG 192 HB3 -0.08 0.08 0.17 -0.04 1.80 1.93 1x0aA1 ARG 192 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.62 1x0aA1 ARG 192 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.59 1x0aA1 ARG 192 HD2 -0.02 -0.04 -0.12 -0.04 3.22 3.00 1x0aA1 ARG 192 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.16 1x0aA1 ILE 193 H -0.14 0.61 0.28 -0.55 8.25 8.46 1x0aA1 ILE 193 HA -0.43 0.21 0.94 -0.75 4.18 4.15 1x0aA1 ILE 193 HB -0.71 0.01 0.03 -0.04 1.89 1.17 1x0aA1 ILE 193 HG12 -0.08 0.00 -0.36 -0.04 1.49 1.01 1x0aA1 ILE 193 HG13 -0.17 0.07 -0.34 -0.04 1.21 0.72 1x0aA1 ILE 193 HG23 -0.01 0.00 -0.16 -0.04 0.93 0.71 1x0aA1 ILE 193 HD13 0.13 -0.01 -0.23 -0.04 0.88 0.73 1x0aA1 PRO 194 HA -0.34 0.14 0.49 -0.51 4.44 4.22 1x0aA1 PRO 194 HB2 -1.22 -0.08 0.11 -0.04 2.28 1.04 1x0aA1 PRO 194 HB3 -0.36 0.06 0.11 -0.04 2.02 1.78 1x0aA1 PRO 194 HG2 -0.73 0.05 0.08 -0.04 2.03 1.39 1x0aA1 PRO 194 HG3 -0.46 0.09 0.07 -0.04 2.03 1.68 1x0aA1 PRO 194 HD2 -3.21 0.05 0.18 -0.04 3.68 0.67 1x0aA1 PRO 194 HD3 -0.97 0.20 0.20 -0.04 3.65 3.03 1x0aA1 PRO 195 HA -0.05 0.30 0.30 -0.51 4.44 4.48 1x0aA1 PRO 195 HB2 -0.02 0.03 -0.04 -0.04 2.28 2.21 1x0aA1 PRO 195 HB3 -0.05 -0.02 -0.08 -0.04 2.02 1.83 1x0aA1 PRO 195 HG2 -0.05 0.02 -0.01 -0.04 2.03 1.96 1x0aA1 PRO 195 HG3 -0.05 0.05 0.03 -0.04 2.03 2.02 1x0aA1 PRO 195 HD2 -0.15 0.05 0.23 -0.04 3.68 3.78 1x0aA1 PRO 195 HD3 -0.13 0.21 0.22 -0.04 3.65 3.91 1x0aA1 SER 196 H -0.06 0.04 -0.47 -0.55 8.46 7.42 1x0aA1 SER 196 HA 0.07 0.18 0.58 -0.75 4.49 4.57 1x0aA1 SER 196 HB2 0.11 0.01 0.08 -0.04 3.95 4.10 1x0aA1 SER 196 HB3 0.05 -0.00 0.03 -0.04 3.93 3.96 1x0aA1 TRP 197 H 0.17 0.40 -0.26 -0.55 7.97 7.73 1x0aA1 TRP 197 HA -0.00 -0.02 0.43 -0.75 4.62 4.27 1x0aA1 TRP 197 HB2 -0.02 0.19 0.08 -0.04 3.23 3.44 1x0aA1 TRP 197 HB3 -0.03 -0.07 -0.08 -0.04 3.23 3.00 1x0aA1 TRP 197 HD1 0.00 -0.06 -0.21 -0.04 7.22 6.91 1x0aA1 TRP 197 HE1 0.00 0.03 -0.04 -0.04 10.20 10.15 1x0aA1 TRP 197 HE3 -0.04 0.02 -0.10 -0.04 7.59 7.42 1x0aA1 TRP 197 HZ2 -0.00 0.02 0.03 -0.04 7.44 7.45 1x0aA1 TRP 197 HZ3 -0.04 0.03 -0.23 -0.04 7.13 6.85 1x0aA1 TRP 197 HH2 -0.01 0.00 -0.00 -0.04 7.19 7.14 1x0aA1 GLY 198 H 0.18 0.27 -0.07 -0.55 8.43 8.26 1x0aA1 GLY 198 HA2 0.08 0.07 0.67 -0.51 4.01 4.32 1x0aA1 GLY 198 HA3 0.09 0.04 0.33 -0.51 4.01 3.96 1x0aA1 VAL 199 H 0.06 0.60 0.31 -0.55 8.24 8.66 1x0aA1 VAL 199 HA 0.06 0.20 0.83 -0.75 4.13 4.46 1x0aA1 VAL 199 HB 0.06 -0.13 -0.36 -0.04 2.12 1.65 1x0aA1 VAL 199 HG13 0.05 0.00 -0.38 -0.04 0.97 0.60 1x0aA1 VAL 199 HG23 0.09 0.04 -0.07 -0.04 0.95 0.96 1x0aA1 ASP 200 H 0.06 0.69 0.24 -0.55 8.40 8.85 1x0aA1 ASP 200 HA 0.12 0.35 0.76 -0.75 4.63 5.10 1x0aA1 ASP 200 HB2 0.05 -0.08 0.25 -0.04 2.71 2.89 1x0aA1 ASP 200 HB3 0.05 0.09 0.13 -0.04 2.70 2.93 1x0aA1 ARG 201 H 0.04 0.24 0.18 -0.55 8.46 8.36 1x0aA1 ARG 201 HA -0.16 0.13 0.42 -0.75 4.34 3.97 1x0aA1 ARG 201 HB2 -0.28 0.04 0.15 -0.04 1.90 1.77 1x0aA1 ARG 201 HB3 -0.23 0.05 0.13 -0.04 1.80 1.71 1x0aA1 ARG 201 HG2 -0.02 -0.05 0.11 -0.04 1.67 1.66 1x0aA1 ARG 201 HG3 -0.06 0.01 -0.11 -0.04 1.67 1.47 1x0aA1 ARG 201 HD2 -0.09 0.01 0.01 -0.04 3.22 3.11 1x0aA1 ARG 201 HD3 -0.05 0.04 0.03 -0.04 3.22 3.19 1x0aA1 GLU 202 H 0.01 -0.04 -0.52 -0.55 8.60 7.51 1x0aA1 GLU 202 HA -0.02 0.26 0.84 -0.75 4.29 4.62 1x0aA1 GLU 202 HB2 0.00 -0.06 0.02 -0.04 2.09 2.01 1x0aA1 GLU 202 HB3 -0.00 0.04 0.14 -0.04 1.99 2.13 1x0aA1 GLU 202 HG2 -0.02 -0.08 -0.10 -0.04 2.34 2.10 1x0aA1 GLU 202 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 1x0aA1 GLY 203 H 0.05 0.49 -0.22 -0.55 8.43 8.20 1x0aA1 GLY 203 HA2 0.06 0.06 0.25 -0.51 4.01 3.87 1x0aA1 GLY 203 HA3 0.03 0.12 0.48 -0.51 4.01 4.13 1x0aA1 SER 204 H 0.03 -0.08 -0.20 -0.55 8.46 7.66 1x0aA1 SER 204 HA 0.02 0.27 0.88 -0.75 4.49 4.90 1x0aA1 SER 204 HB2 0.02 -0.13 0.04 -0.04 3.95 3.84 1x0aA1 SER 204 HB3 0.02 0.11 0.05 -0.04 3.93 4.06 1x0aA1 PRO 205 HA 0.04 0.31 0.64 -0.51 4.44 4.92 1x0aA1 PRO 205 HB2 0.01 -0.10 0.06 -0.04 2.28 2.21 1x0aA1 PRO 205 HB3 0.02 0.31 0.17 -0.04 2.02 2.48 1x0aA1 PRO 205 HG2 0.02 -0.01 0.08 -0.04 2.03 2.08 1x0aA1 PRO 205 HG3 0.03 0.08 0.07 -0.04 2.03 2.17 1x0aA1 PRO 205 HD2 0.02 0.05 0.23 -0.04 3.68 3.93 1x0aA1 PRO 205 HD3 0.02 0.22 0.30 -0.04 3.65 4.14 1x0aA1 THR 206 H 0.03 0.48 0.29 -0.55 8.28 8.53 1x0aA1 THR 206 HA 0.01 0.11 0.71 -0.75 4.39 4.47 1x0aA1 THR 206 HB 0.03 0.11 -0.14 -0.04 4.32 4.27 1x0aA1 THR 206 HG23 0.05 0.03 -0.32 -0.04 1.22 0.94 1x0aA1 ASP 207 H -0.01 0.17 0.11 -0.55 8.40 8.12 1x0aA1 ASP 207 HA -0.09 0.31 0.70 -0.75 4.63 4.81 1x0aA1 ASP 207 HB2 -0.10 0.11 0.23 -0.04 2.71 2.92 1x0aA1 ASP 207 HB3 -0.07 -0.02 0.07 -0.04 2.70 2.63 1x0aA1 ASP 208 H 0.01 0.07 -0.26 -0.55 8.40 7.67 1x0aA1 ASP 208 HA 0.01 0.25 0.73 -0.75 4.63 4.87 1x0aA1 ASP 208 HB2 0.03 0.04 0.02 -0.04 2.71 2.77 1x0aA1 ASP 208 HB3 0.04 -0.02 0.11 -0.04 2.70 2.79 1x0aA1 PRO 209 HA 0.02 0.06 0.32 -0.51 4.44 4.32 1x0aA1 PRO 209 HB2 -0.10 0.11 -0.02 -0.04 2.28 2.23 1x0aA1 PRO 209 HB3 -0.01 0.00 0.05 -0.04 2.02 2.03 1x0aA1 PRO 209 HG2 -0.25 -0.05 -0.02 -0.04 2.03 1.67 1x0aA1 PRO 209 HG3 -0.08 0.26 -0.11 -0.04 2.03 2.06 1x0aA1 PRO 209 HD2 -0.01 0.07 0.25 -0.04 3.68 3.95 1x0aA1 PRO 209 HD3 -0.04 0.18 0.19 -0.04 3.65 3.93 1x0aA1 HIS 210 H 0.04 0.09 -0.37 -0.55 8.41 7.62 1x0aA1 HIS 210 HA 0.07 0.14 0.49 -0.75 4.63 4.58 1x0aA1 HIS 210 HB2 0.03 -0.04 -0.03 -0.04 3.26 3.18 1x0aA1 HIS 210 HB3 0.04 0.03 0.03 -0.04 3.20 3.26 1x0aA1 HIS 210 HD2 0.02 -0.01 -0.01 -0.04 6.97 6.93 1x0aA1 HIS 210 HE1 0.03 0.01 -0.04 -0.04 7.75 7.71 1x0aA1 ARG 211 H 0.09 0.41 -0.43 -0.55 8.46 7.98 1x0aA1 ARG 211 HA 0.10 0.26 0.87 -0.75 4.34 4.81 1x0aA1 ARG 211 HB2 0.08 -0.08 -0.05 -0.04 1.90 1.80 1x0aA1 ARG 211 HB3 0.06 -0.03 0.02 -0.04 1.80 1.81 1x0aA1 ARG 211 HG2 0.05 -0.11 0.11 -0.04 1.67 1.68 1x0aA1 ARG 211 HG3 0.06 0.09 0.03 -0.04 1.67 1.82 1x0aA1 ARG 211 HD2 0.03 -0.00 0.00 -0.04 3.22 3.21 1x0aA1 ARG 211 HD3 0.04 0.02 -0.04 -0.04 3.22 3.19 1x0aA1 VAL 212 H 0.08 0.24 -0.35 -0.55 8.24 7.66 1x0aA1 VAL 212 HA 0.09 0.05 0.31 -0.75 4.13 3.82 1x0aA1 VAL 212 HB 0.05 0.08 0.01 -0.04 2.12 2.21 1x0aA1 VAL 212 HG13 0.03 -0.01 -0.42 -0.04 0.97 0.53 1x0aA1 VAL 212 HG23 0.08 -0.00 -0.19 -0.04 0.95 0.79 1x0aA1 TYR 213 H 0.16 0.70 0.37 -0.55 8.29 8.97 1x0aA1 TYR 213 HA 0.04 0.16 0.82 -0.75 4.56 4.83 1x0aA1 TYR 213 HB2 0.03 -0.13 -0.09 -0.04 3.06 2.84 1x0aA1 TYR 213 HB3 0.03 0.14 -0.18 -0.04 2.98 2.92 1x0aA1 TYR 213 HD2 0.03 0.05 -0.04 -0.04 7.15 7.15 1x0aA1 TYR 213 HE2 0.03 -0.00 -0.01 -0.04 6.85 6.82 1x0aA1 ALA 214 H 0.03 0.36 0.25 -0.55 8.40 8.49 1x0aA1 ALA 214 HA -0.26 0.26 0.91 -0.75 4.34 4.49 1x0aA1 ALA 214 HB3 -0.22 -0.01 -0.09 -0.04 1.41 1.05 1x0aA1 LEU 215 H -0.08 0.78 0.43 -0.55 8.37 8.95 1x0aA1 LEU 215 HA 0.01 0.17 0.91 -0.75 4.35 4.68 1x0aA1 LEU 215 HB2 -0.06 -0.08 -0.02 -0.04 1.64 1.44 1x0aA1 LEU 215 HB3 -0.06 0.03 0.14 -0.04 1.64 1.71 1x0aA1 LEU 215 HG -0.09 0.03 -0.12 -0.04 1.64 1.42 1x0aA1 LEU 215 HD13 -0.15 0.01 -0.13 -0.04 0.93 0.63 1x0aA1 LEU 215 HD23 -0.03 -0.00 -0.21 -0.04 0.89 0.60 1x0aA1 ARG 216 H 0.03 0.60 0.39 -0.55 8.46 8.92 1x0aA1 ARG 216 HA 0.03 0.19 0.95 -0.75 4.34 4.76 1x0aA1 ARG 216 HB2 0.07 0.10 0.10 -0.04 1.90 2.13 1x0aA1 ARG 216 HB3 0.06 0.00 0.08 -0.04 1.80 1.91 1x0aA1 ARG 216 HG2 0.04 0.01 -0.10 -0.04 1.67 1.59 1x0aA1 ARG 216 HG3 0.05 -0.09 -0.29 -0.04 1.67 1.30 1x0aA1 ARG 216 HD2 0.06 -0.01 -0.19 -0.04 3.22 3.04 1x0aA1 ARG 216 HD3 0.08 0.19 -0.19 -0.04 3.22 3.26 1x0aA1 PRO 217 HA 0.04 0.05 0.51 -0.51 4.44 4.54 1x0aA1 PRO 217 HB2 0.13 0.05 -0.09 -0.04 2.28 2.32 1x0aA1 PRO 217 HB3 0.13 0.06 -0.02 -0.04 2.02 2.15 1x0aA1 PRO 217 HG2 0.13 -0.13 0.06 -0.04 2.03 2.05 1x0aA1 PRO 217 HG3 0.14 -0.02 -0.08 -0.04 2.03 2.03 1x0aA1 PRO 217 HD2 0.07 0.06 0.19 -0.04 3.68 3.96 1x0aA1 PRO 217 HD3 0.05 0.46 0.13 -0.04 3.65 4.25 1x0aA1 LEU 218 H 0.03 0.63 0.28 -0.55 8.37 8.77 1x0aA1 LEU 218 HA 0.02 0.01 0.37 -0.75 4.35 3.99 1x0aA1 LEU 218 HB2 -0.01 0.16 -0.37 -0.04 1.64 1.38 1x0aA1 LEU 218 HB3 0.01 0.02 0.10 -0.04 1.64 1.73 1x0aA1 LEU 218 HG 0.01 -0.06 -0.37 -0.04 1.64 1.18 1x0aA1 LEU 218 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 1x0aA1 LEU 218 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 1x0aA1 GLY 219 H 0.04 0.17 0.20 -0.55 8.43 8.29 1x0aA1 GLY 219 HA2 0.02 0.05 0.35 -0.51 4.01 3.93 1x0aA1 GLY 219 HA3 0.00 0.03 0.36 -0.51 4.01 3.89 1x0aA1 GLY 220 H 0.06 0.30 -0.23 -0.55 8.43 8.02 1x0aA1 GLY 220 HA2 0.17 0.05 0.27 -0.51 4.01 3.99 1x0aA1 GLY 220 HA3 -0.08 0.09 0.37 -0.51 4.01 3.89 1x0aA1 PRO 221 HA -0.06 -0.00 0.49 -0.51 4.44 4.36 1x0aA1 PRO 221 HB2 -0.21 0.04 0.03 -0.04 2.28 2.11 1x0aA1 PRO 221 HB3 -0.78 0.03 0.14 -0.04 2.02 1.37 1x0aA1 PRO 221 HG2 -0.25 0.03 0.17 -0.04 2.03 1.94 1x0aA1 PRO 221 HG3 -0.45 0.06 0.11 -0.04 2.03 1.71 1x0aA1 PRO 221 HD2 -0.35 0.27 0.32 -0.04 3.68 3.87 1x0aA1 PRO 221 HD3 -1.57 0.08 0.21 -0.04 3.65 2.33 1x0aA1 LYS 222 H -0.10 0.39 -0.11 -0.55 8.42 8.04 1x0aA1 LYS 222 HA -0.03 0.04 0.47 -0.75 4.32 4.05 1x0aA1 LYS 222 HB2 -0.03 0.13 0.09 -0.04 1.87 2.02 1x0aA1 LYS 222 HB3 -0.02 -0.01 -0.00 -0.04 1.79 1.72 1x0aA1 LYS 222 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.37 1x0aA1 LYS 222 HG3 -0.07 0.02 0.09 -0.04 1.46 1.47 1x0aA1 LYS 222 HD2 -0.03 0.03 0.03 -0.04 1.69 1.68 1x0aA1 LYS 222 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1x0aA1 LYS 222 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.91 1x0aA1 LYS 222 HE3 -0.04 0.00 0.02 -0.04 2.99 2.93 1x0aA1 GLY 223 H 0.02 0.57 -0.20 -0.55 8.43 8.28 1x0aA1 GLY 223 HA2 0.03 0.02 0.50 -0.51 4.01 4.04 1x0aA1 GLY 223 HA3 0.04 0.04 0.40 -0.51 4.01 3.98 1x0aA1 TYR 224 H 0.17 0.35 -0.37 -0.55 8.29 7.89 1x0aA1 TYR 224 HA 0.04 0.04 0.47 -0.75 4.56 4.35 1x0aA1 TYR 224 HB2 0.11 -0.01 0.13 -0.04 3.06 3.24 1x0aA1 TYR 224 HB3 0.04 0.15 0.20 -0.04 2.98 3.34 1x0aA1 TYR 224 HD2 0.08 0.04 0.08 -0.04 7.15 7.31 1x0aA1 TYR 224 HE2 0.08 0.03 0.00 -0.04 6.85 6.91 1x0aA1 ALA 225 H 0.00 0.59 -0.06 -0.55 8.40 8.38 1x0aA1 ALA 225 HA -0.32 0.00 0.45 -0.75 4.34 3.72 1x0aA1 ALA 225 HB3 -0.07 0.04 0.14 -0.04 1.41 1.47 1x0aA1 LEU 226 H -0.01 0.55 -0.16 -0.55 8.37 8.20 1x0aA1 LEU 226 HA 0.02 0.00 0.45 -0.75 4.35 4.06 1x0aA1 LEU 226 HB2 0.03 0.13 0.19 -0.04 1.64 1.95 1x0aA1 LEU 226 HB3 0.05 -0.03 0.04 -0.04 1.64 1.66 1x0aA1 LEU 226 HG 0.01 0.18 0.07 -0.04 1.64 1.86 1x0aA1 LEU 226 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1x0aA1 LEU 226 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 1x0aA1 ALA 227 H 0.01 0.52 -0.25 -0.55 8.40 8.12 1x0aA1 ALA 227 HA 0.01 0.08 0.46 -0.75 4.34 4.14 1x0aA1 ALA 227 HB3 0.05 0.03 0.07 -0.04 1.41 1.53 1x0aA1 LEU 228 H -0.11 0.48 -0.23 -0.55 8.37 7.97 1x0aA1 LEU 228 HA -0.04 -0.02 0.51 -0.75 4.35 4.04 1x0aA1 LEU 228 HB2 -0.20 0.17 0.19 -0.04 1.64 1.76 1x0aA1 LEU 228 HB3 -0.11 -0.05 0.02 -0.04 1.64 1.46 1x0aA1 LEU 228 HG -0.25 0.08 0.05 -0.04 1.64 1.48 1x0aA1 LEU 228 HD13 -0.49 -0.01 -0.02 -0.04 0.93 0.37 1x0aA1 LEU 228 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1x0aA1 LEU 229 H -0.03 0.51 -0.14 -0.55 8.37 8.15 1x0aA1 LEU 229 HA -0.02 0.01 0.44 -0.75 4.35 4.02 1x0aA1 LEU 229 HB2 -0.00 0.03 0.11 -0.04 1.64 1.74 1x0aA1 LEU 229 HB3 0.06 0.17 0.20 -0.04 1.64 2.02 1x0aA1 LEU 229 HG 0.03 -0.04 -0.01 -0.04 1.64 1.58 1x0aA1 LEU 229 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.90 1x0aA1 LEU 229 HD23 0.33 -0.01 -0.38 -0.04 0.89 0.79 1x0aA1 VAL 230 H 0.03 0.58 -0.17 -0.55 8.24 8.13 1x0aA1 VAL 230 HA 0.04 0.00 0.37 -0.75 4.13 3.79 1x0aA1 VAL 230 HB 0.01 0.13 0.16 -0.04 2.12 2.38 1x0aA1 VAL 230 HG13 -0.02 -0.07 -0.22 -0.04 0.97 0.61 1x0aA1 VAL 230 HG23 0.02 0.06 -0.04 -0.04 0.95 0.95 1x0aA1 GLU 231 H -0.01 0.52 -0.22 -0.55 8.60 8.35 1x0aA1 GLU 231 HA -0.02 -0.06 0.45 -0.75 4.29 3.91 1x0aA1 GLU 231 HB2 -0.00 0.12 0.20 -0.04 2.09 2.36 1x0aA1 GLU 231 HB3 -0.01 0.14 0.18 -0.04 1.99 2.25 1x0aA1 GLU 231 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 1x0aA1 GLU 231 HG3 -0.01 -0.04 -0.03 -0.04 2.34 2.22 1x0aA1 VAL 232 H -0.03 0.70 -0.10 -0.55 8.24 8.26 1x0aA1 VAL 232 HA -0.03 -0.06 0.48 -0.75 4.13 3.76 1x0aA1 VAL 232 HB -0.05 0.11 0.18 -0.04 2.12 2.33 1x0aA1 VAL 232 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.75 1x0aA1 VAL 232 HG23 -0.03 0.06 0.06 -0.04 0.95 0.99 1x0aA1 LEU 233 H -0.06 0.57 -0.10 -0.55 8.37 8.23 1x0aA1 LEU 233 HA -0.23 0.05 0.38 -0.75 4.35 3.80 1x0aA1 LEU 233 HB2 -0.08 0.04 0.07 -0.04 1.64 1.63 1x0aA1 LEU 233 HB3 -0.66 -0.03 -0.08 -0.04 1.64 0.83 1x0aA1 LEU 233 HG -0.12 0.08 0.04 -0.04 1.64 1.59 1x0aA1 LEU 233 HD13 0.14 -0.02 -0.10 -0.04 0.93 0.92 1x0aA1 LEU 233 HD23 -0.62 -0.01 -0.06 -0.04 0.89 0.17 1x0aA1 SER 234 H -0.01 0.62 -0.16 -0.55 8.46 8.36 1x0aA1 SER 234 HA 0.11 0.14 0.24 -0.75 4.49 4.22 1x0aA1 SER 234 HB2 -0.01 -0.04 -0.09 -0.04 3.95 3.76 1x0aA1 SER 234 HB3 0.01 0.05 -0.30 -0.04 3.93 3.64 1x0aA1 GLY 235 H -0.02 0.50 -0.08 -0.55 8.43 8.28 1x0aA1 GLY 235 HA2 -0.04 0.14 0.87 -0.51 4.01 4.47 1x0aA1 GLY 235 HA3 -0.04 -0.00 0.36 -0.51 4.01 3.81 1x0aA1 VAL 236 H -0.03 0.38 0.21 -0.55 8.24 8.25 1x0aA1 VAL 236 HA -0.02 0.05 0.34 -0.75 4.13 3.74 1x0aA1 VAL 236 HB -0.02 0.07 0.22 -0.04 2.12 2.34 1x0aA1 VAL 236 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.83 1x0aA1 VAL 236 HG23 -0.02 0.00 0.00 -0.04 0.95 0.90 1x0aA1 LEU 237 H -0.02 0.64 -0.04 -0.55 8.37 8.40 1x0aA1 LEU 237 HA -0.00 0.03 0.38 -0.75 4.35 4.00 1x0aA1 LEU 237 HB2 -0.04 -0.04 0.05 -0.04 1.64 1.58 1x0aA1 LEU 237 HB3 -0.00 0.19 0.06 -0.04 1.64 1.84 1x0aA1 LEU 237 HG 0.06 0.01 -0.13 -0.04 1.64 1.55 1x0aA1 LEU 237 HD13 0.00 -0.02 0.00 -0.04 0.93 0.88 1x0aA1 LEU 237 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.80 1x0aA1 THR 238 H 0.01 0.12 -0.57 -0.55 8.28 7.28 1x0aA1 THR 238 HA 0.03 0.14 0.56 -0.75 4.39 4.37 1x0aA1 THR 238 HB -0.01 -0.09 -0.27 -0.04 4.32 3.91 1x0aA1 THR 238 HG23 0.09 0.02 0.03 -0.04 1.22 1.33 1x0aA1 GLY 239 H -0.02 0.39 -0.12 -0.55 8.43 8.14 1x0aA1 GLY 239 HA2 -0.02 0.02 0.28 -0.51 4.01 3.78 1x0aA1 GLY 239 HA3 -0.03 0.11 0.73 -0.51 4.01 4.31 1x0aA1 ALA 240 H -0.04 0.12 -0.06 -0.55 8.40 7.86 1x0aA1 ALA 240 HA -0.07 -0.02 0.58 -0.75 4.34 4.08 1x0aA1 ALA 240 HB3 -0.10 0.01 0.09 -0.04 1.41 1.37 1x0aA1 GLY 241 H -0.07 0.36 0.18 -0.55 8.43 8.36 1x0aA1 GLY 241 HA2 -0.06 0.07 0.44 -0.51 4.01 3.95 1x0aA1 GLY 241 HA3 -0.07 0.16 0.26 -0.51 4.01 3.85 1x0aA1 VAL 242 H -0.12 0.19 0.03 -0.55 8.24 7.79 1x0aA1 VAL 242 HA -0.07 0.12 0.92 -0.75 4.13 4.35 1x0aA1 VAL 242 HB -0.12 0.01 0.08 -0.04 2.12 2.05 1x0aA1 VAL 242 HG13 -0.05 -0.02 -0.13 -0.04 0.97 0.73 1x0aA1 VAL 242 HG23 -0.05 0.04 -0.33 -0.04 0.95 0.57 1x0aA1 ALA 243 H -0.05 0.13 0.09 -0.55 8.40 8.02 1x0aA1 ALA 243 HA -0.01 0.02 0.40 -0.75 4.34 4.00 1x0aA1 ALA 243 HB3 0.07 0.10 0.14 -0.04 1.41 1.68 1x0aA1 HIS 244 H 0.15 0.17 0.27 -0.55 8.41 8.46 1x0aA1 HIS 244 HA 0.01 0.06 0.41 -0.75 4.63 4.35 1x0aA1 HIS 244 HB2 0.01 0.02 0.11 -0.04 3.26 3.37 1x0aA1 HIS 244 HB3 0.01 0.02 0.16 -0.04 3.20 3.35 1x0aA1 HIS 244 HD2 0.01 0.01 -0.09 -0.04 6.97 6.85 1x0aA1 HIS 244 HE1 0.01 -0.02 0.02 -0.04 7.75 7.72 1x0aA1 GLY 245 H -0.41 0.61 -0.47 -0.55 8.43 7.62 1x0aA1 GLY 245 HA2 -0.08 0.10 0.53 -0.51 4.01 4.05 1x0aA1 GLY 245 HA3 -0.18 -0.07 0.28 -0.51 4.01 3.53 1x0aA1 ILE 246 H -0.08 0.57 -0.41 -0.55 8.25 7.79 1x0aA1 ILE 246 HA -0.05 0.26 0.59 -0.75 4.18 4.22 1x0aA1 ILE 246 HB -0.03 -0.01 -0.12 -0.04 1.89 1.70 1x0aA1 ILE 246 HG12 -0.06 0.15 -0.27 -0.04 1.49 1.27 1x0aA1 ILE 246 HG13 -0.07 -0.12 -0.54 -0.04 1.21 0.43 1x0aA1 ILE 246 HG23 -0.04 0.02 -0.30 -0.04 0.93 0.56 1x0aA1 ILE 246 HD13 -0.04 -0.02 -0.24 -0.04 0.88 0.54 1x0aA1 GLY 247 H -0.05 0.60 0.31 -0.55 8.43 8.74 1x0aA1 GLY 247 HA2 -0.05 0.05 0.40 -0.51 4.01 3.90 1x0aA1 GLY 247 HA3 -0.09 0.14 0.25 -0.51 4.01 3.81 1x0aA1 ARG 248 H -0.07 0.17 0.16 -0.55 8.46 8.18 1x0aA1 ARG 248 HA -0.01 0.03 0.64 -0.75 4.34 4.24 1x0aA1 ARG 248 HB2 -0.03 -0.09 0.20 -0.04 1.90 1.94 1x0aA1 ARG 248 HB3 0.04 -0.07 0.07 -0.04 1.80 1.80 1x0aA1 ARG 248 HG2 0.02 0.04 -0.01 -0.04 1.67 1.68 1x0aA1 ARG 248 HG3 0.01 0.09 0.09 -0.04 1.67 1.81 1x0aA1 ARG 248 HD2 0.05 0.08 -0.00 -0.04 3.22 3.31 1x0aA1 ARG 248 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.20 1x0aA1 MET 249 H -0.05 0.12 0.20 -0.55 8.47 8.19 1x0aA1 MET 249 HA -0.39 0.19 0.31 -0.75 4.52 3.87 1x0aA1 MET 249 HB2 -0.14 -0.04 0.16 -0.04 2.15 2.09 1x0aA1 MET 249 HB3 -0.24 -0.07 0.11 -0.04 2.03 1.79 1x0aA1 MET 249 HG2 -0.61 0.04 -0.19 -0.04 2.63 1.83 1x0aA1 MET 249 HG3 -0.32 0.10 0.04 -0.04 2.56 2.33 1x0aA1 MET 249 HE3 -0.27 -0.00 -0.03 -0.04 2.10 1.75 1x0aA1 TYR 250 H 0.11 -0.04 -0.20 -0.55 8.29 7.61 1x0aA1 TYR 250 HA 0.06 0.23 0.69 -0.75 4.56 4.80 1x0aA1 TYR 250 HB2 0.07 -0.04 0.01 -0.04 3.06 3.07 1x0aA1 TYR 250 HB3 0.08 0.07 0.02 -0.04 2.98 3.11 1x0aA1 TYR 250 HD2 0.01 0.00 -0.00 -0.04 7.15 7.13 1x0aA1 TYR 250 HE2 -0.08 -0.03 -0.03 -0.04 6.85 6.68 1x0aA1 ASP 251 H -0.00 -0.03 -0.22 -0.55 8.40 7.59 1x0aA1 ASP 251 HA 0.29 0.31 1.05 -0.75 4.63 5.52 1x0aA1 ASP 251 HB2 0.08 -0.03 0.01 -0.04 2.71 2.72 1x0aA1 ASP 251 HB3 0.13 0.03 0.06 -0.04 2.70 2.88 1x0aA1 GLU 252 H -0.29 0.58 0.08 -0.55 8.60 8.42 1x0aA1 GLU 252 HA 0.02 0.16 1.05 -0.75 4.29 4.77 1x0aA1 GLU 252 HB2 -0.14 -0.03 0.21 -0.04 2.09 2.09 1x0aA1 GLU 252 HB3 -0.06 -0.02 0.07 -0.04 1.99 1.94 1x0aA1 GLU 252 HG2 0.02 0.10 -0.07 -0.04 2.34 2.35 1x0aA1 GLU 252 HG3 -0.01 -0.14 -0.22 -0.04 2.34 1.93 1x0aA1 TRP 253 H 0.24 0.18 0.07 -0.55 7.97 7.91 1x0aA1 TRP 253 HA -0.02 0.26 0.78 -0.75 4.62 4.90 1x0aA1 TRP 253 HB2 0.00 -0.02 0.03 -0.04 3.23 3.20 1x0aA1 TRP 253 HB3 -0.01 0.07 0.12 -0.04 3.23 3.37 1x0aA1 TRP 253 HD1 0.02 0.05 -0.24 -0.04 7.22 7.01 1x0aA1 TRP 253 HE1 0.03 0.16 -0.25 -0.04 10.20 10.10 1x0aA1 TRP 253 HE3 -0.01 0.03 -0.05 -0.04 7.59 7.52 1x0aA1 TRP 253 HZ2 -0.00 -0.02 -0.02 -0.04 7.44 7.36 1x0aA1 TRP 253 HZ3 -0.01 -0.00 -0.44 -0.04 7.13 6.64 1x0aA1 TRP 253 HH2 -0.03 -0.09 -0.05 -0.04 7.19 6.98 1x0aA1 ASP 254 H 0.02 0.00 -0.19 -0.55 8.40 7.69 1x0aA1 ASP 254 HA 0.06 0.21 0.69 -0.75 4.63 4.83 1x0aA1 ASP 254 HB2 0.02 0.02 0.04 -0.04 2.71 2.75 1x0aA1 ASP 254 HB3 0.05 -0.04 0.04 -0.04 2.70 2.71 1x0aA1 ARG 255 H -0.07 0.14 -0.07 -0.55 8.46 7.92 1x0aA1 ARG 255 HA -0.09 0.21 0.53 -0.75 4.34 4.24 1x0aA1 ARG 255 HB2 -0.11 0.03 0.10 -0.04 1.90 1.89 1x0aA1 ARG 255 HB3 -0.05 0.05 -0.19 -0.04 1.80 1.56 1x0aA1 ARG 255 HG2 -0.05 -0.16 -0.13 -0.04 1.67 1.29 1x0aA1 ARG 255 HG3 -0.08 0.13 -0.22 -0.04 1.67 1.46 1x0aA1 ARG 255 HD2 -0.04 -0.04 -0.06 -0.04 3.22 3.04 1x0aA1 ARG 255 HD3 -0.04 -0.03 -0.06 -0.04 3.22 3.05 1x0aA1 PRO 256 HA -0.18 0.13 0.49 -0.51 4.44 4.36 1x0aA1 PRO 256 HB2 -0.66 -0.09 -0.02 -0.04 2.28 1.46 1x0aA1 PRO 256 HB3 -0.33 0.09 0.14 -0.04 2.02 1.88 1x0aA1 PRO 256 HG2 -0.73 0.00 0.03 -0.04 2.03 1.29 1x0aA1 PRO 256 HG3 -0.29 0.16 0.05 -0.04 2.03 1.90 1x0aA1 PRO 256 HD2 -0.28 0.05 0.16 -0.04 3.68 3.57 1x0aA1 PRO 256 HD3 -0.18 0.20 0.20 -0.04 3.65 3.82 1x0aA1 GLN 257 H -0.10 0.13 0.19 -0.55 8.47 8.14 1x0aA1 GLN 257 HA -0.09 0.06 0.50 -0.75 4.36 4.09 1x0aA1 GLN 257 HB2 -0.05 -0.03 0.25 -0.04 2.15 2.28 1x0aA1 GLN 257 HB3 -0.05 -0.04 -0.05 -0.04 2.02 1.83 1x0aA1 GLN 257 HG2 -0.12 0.17 -0.13 -0.04 2.40 2.28 1x0aA1 GLN 257 HG3 -0.14 0.09 0.06 -0.04 2.39 2.35 1x0aA1 GLN 257 HE21 0.04 -0.14 0.10 -0.04 6.97 6.93 1x0aA1 GLN 257 HE22 -0.03 0.36 0.14 -0.04 7.69 8.11 1x0aA1 ASP 258 H 0.04 0.16 0.06 -0.55 8.40 8.12 1x0aA1 ASP 258 HA 0.00 -0.06 0.41 -0.75 4.63 4.23 1x0aA1 ASP 258 HB2 0.07 0.10 -0.12 -0.04 2.71 2.72 1x0aA1 ASP 258 HB3 -0.02 0.18 0.41 -0.04 2.70 3.23 1x0aA1 VAL 259 H -0.08 0.56 0.07 -0.55 8.24 8.24 1x0aA1 VAL 259 HA -0.10 0.11 0.47 -0.75 4.13 3.85 1x0aA1 VAL 259 HB -0.13 -0.07 -0.51 -0.04 2.12 1.37 1x0aA1 VAL 259 HG13 -0.16 0.03 -0.22 -0.04 0.97 0.58 1x0aA1 VAL 259 HG23 -0.03 -0.04 -0.13 -0.04 0.95 0.72 1x0aA1 GLY 260 H -0.16 0.09 0.14 -0.55 8.43 7.94 1x0aA1 GLY 260 HA2 -0.32 0.22 0.99 -0.51 4.01 4.39 1x0aA1 GLY 260 HA3 -0.14 0.32 0.45 -0.51 4.01 4.13 1x0aA1 HIS 261 H -0.14 0.48 0.41 -0.55 8.41 8.61 1x0aA1 HIS 261 HA -0.07 0.18 1.09 -0.75 4.63 5.07 1x0aA1 HIS 261 HB2 -0.01 -0.04 -0.03 -0.04 3.26 3.14 1x0aA1 HIS 261 HB3 0.05 0.08 0.14 -0.04 3.20 3.43 1x0aA1 HIS 261 HD2 -0.00 0.01 -0.16 -0.04 6.97 6.77 1x0aA1 HIS 261 HE1 -0.48 -0.04 -0.19 -0.04 7.75 7.00 1x0aA1 PHE 262 H 0.19 0.58 0.37 -0.55 8.34 8.92 1x0aA1 PHE 262 HA 0.05 0.34 1.05 -0.75 4.62 5.30 1x0aA1 PHE 262 HB2 0.05 0.21 -0.38 -0.04 3.15 2.98 1x0aA1 PHE 262 HB3 0.04 -0.15 -0.03 -0.04 3.06 2.88 1x0aA1 PHE 262 HD2 0.15 0.01 -0.14 -0.04 7.28 7.25 1x0aA1 PHE 262 HE2 0.25 -0.02 -0.13 -0.04 7.38 7.44 1x0aA1 PHE 262 HZ 0.11 -0.02 -0.09 -0.04 7.32 7.29 1x0aA1 LEU 263 H -0.56 0.58 0.37 -0.55 8.37 8.22 1x0aA1 LEU 263 HA -0.12 0.29 1.18 -0.75 4.35 4.95 1x0aA1 LEU 263 HB2 -0.16 -0.01 0.08 -0.04 1.64 1.52 1x0aA1 LEU 263 HB3 -0.10 0.03 -0.03 -0.04 1.64 1.49 1x0aA1 LEU 263 HG -0.03 0.00 -0.06 -0.04 1.64 1.51 1x0aA1 LEU 263 HD13 -0.01 -0.06 -0.32 -0.04 0.93 0.50 1x0aA1 LEU 263 HD23 -0.07 -0.01 -0.23 -0.04 0.89 0.54 1x0aA1 LEU 264 H 0.05 0.63 0.40 -0.55 8.37 8.91 1x0aA1 LEU 264 HA -0.11 0.38 1.14 -0.75 4.35 5.01 1x0aA1 LEU 264 HB2 0.23 -0.01 -0.05 -0.04 1.64 1.77 1x0aA1 LEU 264 HB3 0.44 -0.06 0.15 -0.04 1.64 2.13 1x0aA1 LEU 264 HG 0.12 0.01 -0.35 -0.04 1.64 1.39 1x0aA1 LEU 264 HD13 0.10 0.04 -0.09 -0.04 0.93 0.94 1x0aA1 LEU 264 HD23 0.17 -0.02 -0.10 -0.04 0.89 0.91 1x0aA1 ALA 265 H -0.07 0.61 0.37 -0.55 8.40 8.77 1x0aA1 ALA 265 HA -0.01 0.31 1.03 -0.75 4.34 4.92 1x0aA1 ALA 265 HB3 -0.33 0.00 -0.08 -0.04 1.41 0.97 1x0aA1 LEU 266 H 0.06 0.66 0.35 -0.55 8.37 8.90 1x0aA1 LEU 266 HA 0.12 0.22 1.09 -0.75 4.35 5.03 1x0aA1 LEU 266 HB2 -0.03 -0.08 0.15 -0.04 1.64 1.64 1x0aA1 LEU 266 HB3 0.05 0.03 0.00 -0.04 1.64 1.68 1x0aA1 LEU 266 HG 0.07 -0.01 -0.24 -0.04 1.64 1.42 1x0aA1 LEU 266 HD13 -0.09 -0.01 -0.07 -0.04 0.93 0.72 1x0aA1 LEU 266 HD23 0.14 0.03 -0.07 -0.04 0.89 0.95 1x0aA1 ASP 267 H 0.24 0.82 0.30 -0.55 8.40 9.21 1x0aA1 ASP 267 HA 0.29 0.22 0.79 -0.75 4.63 5.17 1x0aA1 ASP 267 HB2 0.39 0.09 -0.04 -0.04 2.71 3.11 1x0aA1 ASP 267 HB3 0.18 0.07 0.29 -0.04 2.70 3.20 1x0aA1 PRO 268 HA 0.02 0.04 0.41 -0.51 4.44 4.40 1x0aA1 PRO 268 HB2 -0.29 -0.01 -0.05 -0.04 2.28 1.89 1x0aA1 PRO 268 HB3 -1.14 0.05 0.12 -0.04 2.02 1.01 1x0aA1 PRO 268 HG2 -0.18 -0.07 0.10 -0.04 2.03 1.84 1x0aA1 PRO 268 HG3 -0.52 0.16 0.14 -0.04 2.03 1.76 1x0aA1 PRO 268 HD2 -0.12 0.22 0.43 -0.04 3.68 4.16 1x0aA1 PRO 268 HD3 -0.24 0.17 0.36 -0.04 3.65 3.89 1x0aA1 GLY 269 H 0.02 0.21 -0.46 -0.55 8.43 7.65 1x0aA1 GLY 269 HA2 0.04 -0.25 0.43 -0.51 4.01 3.72 1x0aA1 GLY 269 HA3 0.02 0.11 0.27 -0.51 4.01 3.91 1x0aA1 ARG 270 H 0.12 0.59 -0.28 -0.55 8.46 8.34 1x0aA1 ARG 270 HA -0.05 0.13 0.69 -0.75 4.34 4.36 1x0aA1 ARG 270 HB2 -0.05 0.15 0.15 -0.04 1.90 2.11 1x0aA1 ARG 270 HB3 -0.23 -0.02 0.16 -0.04 1.80 1.67 1x0aA1 ARG 270 HG2 0.01 -0.10 -0.08 -0.04 1.67 1.46 1x0aA1 ARG 270 HG3 0.04 -0.01 0.16 -0.04 1.67 1.81 1x0aA1 ARG 270 HD2 -0.06 0.04 0.07 -0.04 3.22 3.23 1x0aA1 ARG 270 HD3 -0.05 -0.03 0.04 -0.04 3.22 3.14 1x0aA1 PHE 271 H 0.23 0.22 -0.44 -0.55 8.34 7.80 1x0aA1 PHE 271 HA 0.02 0.22 0.84 -0.75 4.62 4.95 1x0aA1 PHE 271 HB2 0.01 -0.02 0.23 -0.04 3.15 3.33 1x0aA1 PHE 271 HB3 0.04 -0.05 0.19 -0.04 3.06 3.20 1x0aA1 PHE 271 HD2 0.01 0.04 -0.06 -0.04 7.28 7.23 1x0aA1 PHE 271 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 1x0aA1 PHE 271 HZ 0.02 -0.00 -0.05 -0.04 7.32 7.25 1x0aA1 VAL 272 H 0.28 0.10 0.16 -0.55 8.24 8.23 1x0aA1 VAL 272 HA 0.12 0.10 0.42 -0.75 4.13 4.01 1x0aA1 VAL 272 HB 0.16 -0.01 0.12 -0.04 2.12 2.35 1x0aA1 VAL 272 HG13 0.24 0.01 -0.07 -0.04 0.97 1.11 1x0aA1 VAL 272 HG23 0.09 -0.01 0.03 -0.04 0.95 1.02 1x0aA1 GLY 273 H 0.15 0.39 -0.27 -0.55 8.43 8.15 1x0aA1 GLY 273 HA2 0.07 0.13 0.34 -0.51 4.01 4.04 1x0aA1 GLY 273 HA3 0.07 0.16 0.87 -0.51 4.01 4.61 1x0aA1 LYS 274 H 0.04 0.22 0.11 -0.55 8.42 8.24 1x0aA1 LYS 274 HA 0.07 0.09 0.31 -0.75 4.32 4.04 1x0aA1 LYS 274 HB2 -0.00 0.02 0.13 -0.04 1.87 1.98 1x0aA1 LYS 274 HB3 0.02 -0.03 0.16 -0.04 1.79 1.90 1x0aA1 LYS 274 HG2 0.02 -0.01 -0.28 -0.04 1.46 1.14 1x0aA1 LYS 274 HG3 -0.01 0.07 0.03 -0.04 1.46 1.51 1x0aA1 LYS 274 HD2 -0.05 0.05 0.03 -0.04 1.69 1.67 1x0aA1 LYS 274 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.60 1x0aA1 LYS 274 HE2 -0.05 0.06 -0.01 -0.04 2.99 2.94 1x0aA1 LYS 274 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.92 1x0aA1 GLU 275 H 0.04 0.13 -0.02 -0.55 8.60 8.20 1x0aA1 GLU 275 HA 0.04 0.12 0.44 -0.75 4.29 4.13 1x0aA1 GLU 275 HB2 0.03 -0.02 0.11 -0.04 2.09 2.16 1x0aA1 GLU 275 HB3 0.02 0.05 -0.06 -0.04 1.99 1.95 1x0aA1 GLU 275 HG2 0.01 0.03 0.03 -0.04 2.34 2.38 1x0aA1 GLU 275 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1x0aA1 ALA 276 H 0.07 0.10 -0.27 -0.55 8.40 7.75 1x0aA1 ALA 276 HA 0.04 0.04 0.39 -0.75 4.34 4.06 1x0aA1 ALA 276 HB3 0.07 0.05 -0.03 -0.04 1.41 1.45 1x0aA1 PHE 277 H 0.22 0.62 -0.28 -0.55 8.34 8.35 1x0aA1 PHE 277 HA 0.03 -0.02 0.37 -0.75 4.62 4.24 1x0aA1 PHE 277 HB2 0.04 0.02 0.08 -0.04 3.15 3.25 1x0aA1 PHE 277 HB3 0.02 0.13 0.15 -0.04 3.06 3.32 1x0aA1 PHE 277 HD2 0.02 -0.00 -0.04 -0.04 7.28 7.22 1x0aA1 PHE 277 HE2 0.02 0.05 0.01 -0.04 7.38 7.43 1x0aA1 PHE 277 HZ 0.05 -0.02 0.02 -0.04 7.32 7.33 1x0aA1 LEU 278 H 0.15 0.48 -0.15 -0.55 8.37 8.30 1x0aA1 LEU 278 HA -0.07 0.09 0.43 -0.75 4.35 4.06 1x0aA1 LEU 278 HB2 0.03 0.09 0.16 -0.04 1.64 1.89 1x0aA1 LEU 278 HB3 -0.01 -0.06 -0.02 -0.04 1.64 1.51 1x0aA1 LEU 278 HG 0.17 0.08 0.05 -0.04 1.64 1.90 1x0aA1 LEU 278 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 1x0aA1 LEU 278 HD23 0.06 0.02 -0.20 -0.04 0.89 0.73 1x0aA1 GLU 279 H -0.01 0.51 -0.13 -0.55 8.60 8.43 1x0aA1 GLU 279 HA -0.03 0.01 0.47 -0.75 4.29 3.98 1x0aA1 GLU 279 HB2 -0.01 0.10 0.15 -0.04 2.09 2.29 1x0aA1 GLU 279 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 1x0aA1 GLU 279 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 1x0aA1 GLU 279 HG3 0.00 0.30 0.10 -0.04 2.34 2.71 1x0aA1 ARG 280 H -0.07 0.65 -0.10 -0.55 8.46 8.38 1x0aA1 ARG 280 HA -0.04 0.00 0.51 -0.75 4.34 4.06 1x0aA1 ARG 280 HB2 -0.14 0.12 0.18 -0.04 1.90 2.02 1x0aA1 ARG 280 HB3 -0.07 -0.06 0.04 -0.04 1.80 1.67 1x0aA1 ARG 280 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.60 1x0aA1 ARG 280 HG3 -0.01 0.05 0.07 -0.04 1.67 1.73 1x0aA1 ARG 280 HD2 0.04 -0.04 -0.06 -0.04 3.22 3.11 1x0aA1 ARG 280 HD3 0.05 0.00 -0.24 -0.04 3.22 2.99 1x0aA1 MET 281 H -0.28 0.71 -0.02 -0.55 8.47 8.34 1x0aA1 MET 281 HA -0.12 -0.01 0.48 -0.75 4.52 4.12 1x0aA1 MET 281 HB2 -0.22 0.11 0.31 -0.04 2.15 2.31 1x0aA1 MET 281 HB3 -0.04 -0.10 0.09 -0.04 2.03 1.94 1x0aA1 MET 281 HG2 -1.27 0.06 0.09 -0.04 2.63 1.47 1x0aA1 MET 281 HG3 -0.49 0.29 0.08 -0.04 2.56 2.39 1x0aA1 MET 281 HE3 0.17 0.01 -0.11 -0.04 2.10 2.14 1x0aA1 GLY 282 H -0.07 0.59 -0.17 -0.55 8.43 8.23 1x0aA1 GLY 282 HA2 -0.01 -0.09 0.47 -0.51 4.01 3.87 1x0aA1 GLY 282 HA3 -0.04 0.10 0.38 -0.51 4.01 3.94 1x0aA1 ALA 283 H -0.00 0.45 -0.21 -0.55 8.40 8.09 1x0aA1 ALA 283 HA 0.03 0.03 0.50 -0.75 4.34 4.15 1x0aA1 ALA 283 HB3 0.00 0.03 0.11 -0.04 1.41 1.52 1x0aA1 LEU 284 H 0.03 0.48 -0.13 -0.55 8.37 8.21 1x0aA1 LEU 284 HA 0.02 0.03 0.46 -0.75 4.35 4.11 1x0aA1 LEU 284 HB2 0.01 0.03 0.13 -0.04 1.64 1.77 1x0aA1 LEU 284 HB3 0.05 0.12 0.21 -0.04 1.64 1.98 1x0aA1 LEU 284 HG 0.01 -0.02 -0.19 -0.04 1.64 1.39 1x0aA1 LEU 284 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1x0aA1 LEU 284 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 1x0aA1 TRP 285 H 0.25 0.68 -0.05 -0.55 7.97 8.30 1x0aA1 TRP 285 HA -0.00 -0.02 0.37 -0.75 4.62 4.21 1x0aA1 TRP 285 HB2 -0.01 0.08 0.12 -0.04 3.23 3.37 1x0aA1 TRP 285 HB3 -0.02 0.10 0.16 -0.04 3.23 3.43 1x0aA1 TRP 285 HD1 -0.00 0.05 -0.36 -0.04 7.22 6.87 1x0aA1 TRP 285 HE1 0.03 0.03 -0.06 -0.04 10.20 10.16 1x0aA1 TRP 285 HE3 0.01 0.06 -0.09 -0.04 7.59 7.53 1x0aA1 TRP 285 HZ2 0.06 0.02 -0.13 -0.04 7.44 7.34 1x0aA1 TRP 285 HZ3 0.04 0.01 -0.44 -0.04 7.13 6.69 1x0aA1 TRP 285 HH2 0.04 0.05 -0.37 -0.04 7.19 6.87 1x0aA1 GLN 286 H 0.22 0.57 -0.17 -0.55 8.47 8.55 1x0aA1 GLN 286 HA 0.20 -0.01 0.37 -0.75 4.36 4.16 1x0aA1 GLN 286 HB2 0.08 0.03 0.15 -0.04 2.15 2.38 1x0aA1 GLN 286 HB3 0.07 0.10 0.19 -0.04 2.02 2.33 1x0aA1 GLN 286 HG2 0.04 0.01 -0.23 -0.04 2.40 2.18 1x0aA1 GLN 286 HG3 0.05 -0.04 0.02 -0.04 2.39 2.38 1x0aA1 GLN 286 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 1x0aA1 GLN 286 HE22 0.02 0.03 -0.01 -0.04 7.69 7.70 1x0aA1 ALA 287 H 0.06 0.53 -0.24 -0.55 8.40 8.21 1x0aA1 ALA 287 HA 0.01 0.00 0.39 -0.75 4.34 3.99 1x0aA1 ALA 287 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1x0aA1 LEU 288 H -0.02 0.52 -0.13 -0.55 8.37 8.20 1x0aA1 LEU 288 HA -0.07 0.02 0.46 -0.75 4.35 4.01 1x0aA1 LEU 288 HB2 -0.17 0.11 0.14 -0.04 1.64 1.68 1x0aA1 LEU 288 HB3 -0.18 -0.05 -0.12 -0.04 1.64 1.25 1x0aA1 LEU 288 HG -0.13 -0.06 -0.03 -0.04 1.64 1.38 1x0aA1 LEU 288 HD13 -0.08 -0.01 -0.00 -0.04 0.93 0.80 1x0aA1 LEU 288 HD23 -0.05 0.03 -0.03 -0.04 0.89 0.81 1x0aA1 LYS 289 H -0.03 0.51 -0.12 -0.55 8.42 8.23 1x0aA1 LYS 289 HA -0.11 0.10 0.45 -0.75 4.32 4.00 1x0aA1 LYS 289 HB2 0.09 0.09 0.11 -0.04 1.87 2.12 1x0aA1 LYS 289 HB3 0.03 -0.06 0.07 -0.04 1.79 1.79 1x0aA1 LYS 289 HG2 -0.01 0.16 0.03 -0.04 1.46 1.59 1x0aA1 LYS 289 HG3 0.34 -0.08 -0.02 -0.04 1.46 1.65 1x0aA1 LYS 289 HD2 -0.16 0.13 -0.04 -0.04 1.69 1.57 1x0aA1 LYS 289 HD3 -0.05 -0.20 0.02 -0.04 1.68 1.41 1x0aA1 LYS 289 HE2 0.10 -0.07 0.03 -0.04 2.99 3.01 1x0aA1 LYS 289 HE3 -0.09 0.03 0.11 -0.04 2.99 3.00 1x0aA1 ALA 290 H -0.01 0.32 -0.43 -0.55 8.40 7.73 1x0aA1 ALA 290 HA -0.02 0.06 0.59 -0.75 4.34 4.22 1x0aA1 ALA 290 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 1x0aA1 THR 291 H -0.05 0.32 -0.44 -0.55 8.28 7.56 1x0aA1 THR 291 HA -0.03 0.03 0.51 -0.75 4.39 4.14 1x0aA1 THR 291 HB -0.07 0.04 0.12 -0.04 4.32 4.37 1x0aA1 THR 291 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.05 1x0aA1 PRO 292 HA -0.03 0.09 0.42 -0.51 4.44 4.41 1x0aA1 PRO 292 HB2 -0.02 -0.04 0.06 -0.04 2.28 2.24 1x0aA1 PRO 292 HB3 -0.01 0.01 0.09 -0.04 2.02 2.06 1x0aA1 PRO 292 HG2 -0.01 -0.05 0.10 -0.04 2.03 2.03 1x0aA1 PRO 292 HG3 -0.02 0.07 0.12 -0.04 2.03 2.16 1x0aA1 PRO 292 HD2 -0.03 0.01 0.21 -0.04 3.68 3.82 1x0aA1 PRO 292 HD3 -0.02 0.22 0.32 -0.04 3.65 4.13 1x0aA1 PRO 293 HA -0.05 0.00 0.39 -0.51 4.44 4.28 1x0aA1 PRO 293 HB2 0.06 0.21 -0.26 -0.04 2.28 2.24 1x0aA1 PRO 293 HB3 -0.02 -0.15 -0.35 -0.04 2.02 1.46 1x0aA1 PRO 293 HG2 0.01 -0.04 -0.01 -0.04 2.03 1.95 1x0aA1 PRO 293 HG3 -0.00 0.20 -0.08 -0.04 2.03 2.10 1x0aA1 PRO 293 HD2 -0.02 0.00 0.20 -0.04 3.68 3.83 1x0aA1 PRO 293 HD3 -0.04 0.20 0.17 -0.04 3.65 3.94 1x0aA1 ALA 294 H -0.03 0.03 0.08 -0.55 8.40 7.93 1x0aA1 ALA 294 HA 0.02 0.13 0.58 -0.75 4.34 4.32 1x0aA1 ALA 294 HB3 0.02 -0.01 0.07 -0.04 1.41 1.46 1x0aA1 PRO 295 HA 0.04 0.03 0.44 -0.51 4.44 4.44 1x0aA1 PRO 295 HB2 0.04 0.00 0.08 -0.04 2.28 2.35 1x0aA1 PRO 295 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1x0aA1 PRO 295 HG2 0.02 0.01 0.09 -0.04 2.03 2.12 1x0aA1 PRO 295 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 1x0aA1 PRO 295 HD2 0.05 0.07 0.19 -0.04 3.68 3.95 1x0aA1 PRO 295 HD3 0.03 0.16 0.22 -0.04 3.65 4.02 1x0aA1 GLY 296 H 0.02 0.14 0.17 -0.55 8.43 8.21 1x0aA1 GLY 296 HA2 -0.05 -0.03 0.33 -0.51 4.01 3.75 1x0aA1 GLY 296 HA3 -0.09 0.12 0.61 -0.51 4.01 4.14 1x0aA1 HIS 297 H 0.10 0.49 -0.14 -0.55 8.41 8.32 1x0aA1 HIS 297 HA 0.05 0.11 0.93 -0.75 4.63 4.96 1x0aA1 HIS 297 HB2 0.01 0.11 0.01 -0.04 3.26 3.35 1x0aA1 HIS 297 HB3 0.02 0.01 -0.02 -0.04 3.20 3.16 1x0aA1 HIS 297 HD2 0.02 0.14 -0.30 -0.04 6.97 6.79 1x0aA1 HIS 297 HE1 0.06 -0.05 0.00 -0.04 7.75 7.71 1x0aA1 GLU 298 H 0.14 0.12 0.17 -0.55 8.60 8.48 1x0aA1 GLU 298 HA 0.04 0.14 0.68 -0.75 4.29 4.39 1x0aA1 GLU 298 HB2 0.11 -0.01 0.09 -0.04 2.09 2.24 1x0aA1 GLU 298 HB3 0.05 0.02 0.06 -0.04 1.99 2.08 1x0aA1 GLU 298 HG2 0.07 -0.01 0.01 -0.04 2.34 2.36 1x0aA1 GLU 298 HG3 0.06 -0.00 0.01 -0.04 2.34 2.37 1x0aA1 GLU 299 H 0.01 0.14 0.12 -0.55 8.60 8.33 1x0aA1 GLU 299 HA -0.12 0.19 0.44 -0.75 4.29 4.05 1x0aA1 GLU 299 HB2 -0.28 0.13 0.15 -0.04 2.09 2.05 1x0aA1 GLU 299 HB3 -0.14 0.13 -0.11 -0.04 1.99 1.83 1x0aA1 GLU 299 HG2 -0.33 -0.18 -0.16 -0.04 2.34 1.63 1x0aA1 GLU 299 HG3 -1.44 0.04 -0.39 -0.04 2.34 0.50 1x0aA1 VAL 300 H -0.23 0.36 0.15 -0.55 8.24 7.97 1x0aA1 VAL 300 HA -0.17 0.01 0.68 -0.75 4.13 3.90 1x0aA1 VAL 300 HB -0.16 0.25 0.14 -0.04 2.12 2.31 1x0aA1 VAL 300 HG13 -0.13 -0.05 -0.16 -0.04 0.97 0.59 1x0aA1 VAL 300 HG23 -0.12 -0.01 -0.07 -0.04 0.95 0.71 1x0aA1 PHE 301 H 0.02 0.16 0.19 -0.55 8.34 8.17 1x0aA1 PHE 301 HA -0.09 0.20 0.91 -0.75 4.62 4.89 1x0aA1 PHE 301 HB2 -0.03 -0.02 0.07 -0.04 3.15 3.13 1x0aA1 PHE 301 HB3 -0.04 -0.08 0.06 -0.04 3.06 2.95 1x0aA1 PHE 301 HD2 0.03 -0.02 -0.01 -0.04 7.28 7.25 1x0aA1 PHE 301 HE2 0.05 -0.01 -0.03 -0.04 7.38 7.35 1x0aA1 PHE 301 HZ 0.04 -0.00 -0.05 -0.04 7.32 7.26 1x0aA1 LEU 302 H -0.14 0.12 0.12 -0.55 8.37 7.93 1x0aA1 LEU 302 HA -0.28 0.19 0.62 -0.75 4.35 4.12 1x0aA1 LEU 302 HB2 -0.91 -0.06 0.07 -0.04 1.64 0.70 1x0aA1 LEU 302 HB3 -0.80 0.10 -0.04 -0.04 1.64 0.86 1x0aA1 LEU 302 HG -2.48 -0.01 -0.02 -0.04 1.64 -0.92 1x0aA1 LEU 302 HD13 -0.41 0.02 -0.01 -0.04 0.93 0.49 1x0aA1 LEU 302 HD23 -0.73 0.02 -0.13 -0.04 0.89 0.01 1x0aA1 PRO 303 HA -0.01 -0.03 0.54 -0.51 4.44 4.42 1x0aA1 PRO 303 HB2 0.03 -0.05 -0.12 -0.04 2.28 2.10 1x0aA1 PRO 303 HB3 0.02 0.00 0.11 -0.04 2.02 2.11 1x0aA1 PRO 303 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 1x0aA1 PRO 303 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 1x0aA1 PRO 303 HD2 -0.12 0.08 0.18 -0.04 3.68 3.78 1x0aA1 PRO 303 HD3 -0.11 0.21 0.24 -0.04 3.65 3.95 1x0aA1 GLY 304 H 0.00 0.06 0.30 -0.55 8.43 8.24 1x0aA1 GLY 304 HA2 0.02 -0.04 0.46 -0.51 4.01 3.94 1x0aA1 GLY 304 HA3 0.06 0.20 0.76 -0.51 4.01 4.52 1x0aA1 GLU 305 H 0.02 0.65 -0.32 -0.55 8.60 8.39 1x0aA1 GLU 305 HA 0.19 0.12 0.41 -0.75 4.29 4.25 1x0aA1 GLU 305 HB2 0.04 0.02 0.11 -0.04 2.09 2.22 1x0aA1 GLU 305 HB3 0.14 -0.05 0.15 -0.04 1.99 2.20 1x0aA1 GLU 305 HG2 0.26 -0.01 -0.09 -0.04 2.34 2.46 1x0aA1 GLU 305 HG3 0.44 0.05 0.02 -0.04 2.34 2.81 1x0aA1 LEU 306 H -0.08 0.16 0.02 -0.55 8.37 7.93 1x0aA1 LEU 306 HA -0.19 0.12 0.48 -0.75 4.35 4.00 1x0aA1 LEU 306 HB2 -0.15 -0.04 0.10 -0.04 1.64 1.51 1x0aA1 LEU 306 HB3 -0.20 0.06 0.04 -0.04 1.64 1.50 1x0aA1 LEU 306 HG -0.70 -0.05 0.06 -0.04 1.64 0.91 1x0aA1 LEU 306 HD13 -0.32 0.02 0.03 -0.04 0.93 0.62 1x0aA1 LEU 306 HD23 -1.10 0.02 0.01 -0.04 0.89 -0.22 1x0aA1 GLU 307 H -0.03 -0.01 -0.34 -0.55 8.60 7.67 1x0aA1 GLU 307 HA -0.03 0.24 0.48 -0.75 4.29 4.22 1x0aA1 GLU 307 HB2 -0.00 0.10 0.15 -0.04 2.09 2.30 1x0aA1 GLU 307 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.98 1x0aA1 GLU 307 HG2 -0.02 -0.04 0.05 -0.04 2.34 2.29 1x0aA1 GLU 307 HG3 -0.03 0.20 0.08 -0.04 2.34 2.55 1x0aA1 ALA 308 H 0.03 0.51 -0.14 -0.55 8.40 8.25 1x0aA1 ALA 308 HA 0.02 0.01 0.47 -0.75 4.34 4.08 1x0aA1 ALA 308 HB3 0.07 0.04 0.14 -0.04 1.41 1.62 1x0aA1 ARG 309 H 0.01 0.41 -0.15 -0.55 8.46 8.17 1x0aA1 ARG 309 HA 0.02 0.02 0.47 -0.75 4.34 4.10 1x0aA1 ARG 309 HB2 0.02 0.02 0.14 -0.04 1.90 2.04 1x0aA1 ARG 309 HB3 -0.05 0.10 0.22 -0.04 1.80 2.03 1x0aA1 ARG 309 HG2 -0.01 -0.01 -0.18 -0.04 1.67 1.43 1x0aA1 ARG 309 HG3 0.02 -0.03 0.05 -0.04 1.67 1.67 1x0aA1 ARG 309 HD2 -0.07 -0.01 0.01 -0.04 3.22 3.10 1x0aA1 ARG 309 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1x0aA1 ARG 310 H -0.03 0.60 -0.09 -0.55 8.46 8.39 1x0aA1 ARG 310 HA -0.02 -0.03 0.47 -0.75 4.34 4.01 1x0aA1 ARG 310 HB2 -0.02 0.11 0.17 -0.04 1.90 2.12 1x0aA1 ARG 310 HB3 -0.02 0.03 -0.03 -0.04 1.80 1.75 1x0aA1 ARG 310 HG2 -0.03 -0.06 0.03 -0.04 1.67 1.58 1x0aA1 ARG 310 HG3 -0.05 -0.02 0.06 -0.04 1.67 1.63 1x0aA1 ARG 310 HD2 -0.04 0.00 -0.16 -0.04 3.22 2.97 1x0aA1 ARG 310 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1x0aA1 ARG 311 H -0.01 0.43 -0.22 -0.55 8.46 8.11 1x0aA1 ARG 311 HA -0.01 0.09 0.33 -0.75 4.34 3.99 1x0aA1 ARG 311 HB2 -0.02 0.02 -0.03 -0.04 1.90 1.83 1x0aA1 ARG 311 HB3 -0.00 0.13 0.14 -0.04 1.80 2.03 1x0aA1 ARG 311 HG2 0.00 -0.00 -0.25 -0.04 1.67 1.38 1x0aA1 ARG 311 HG3 -0.02 -0.09 -0.03 -0.04 1.67 1.49 1x0aA1 ARG 311 HD2 -0.03 -0.00 -0.04 -0.04 3.22 3.10 1x0aA1 ARG 311 HD3 0.00 0.02 -0.04 -0.04 3.22 3.17 1x0aA1 GLU 312 H 0.00 0.50 -0.12 -0.55 8.60 8.44 1x0aA1 GLU 312 HA 0.01 -0.01 0.42 -0.75 4.29 3.95 1x0aA1 GLU 312 HB2 0.01 0.14 0.19 -0.04 2.09 2.39 1x0aA1 GLU 312 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 1x0aA1 GLU 312 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 1x0aA1 GLU 312 HG3 0.01 0.17 0.12 -0.04 2.34 2.61 1x0aA1 ARG 313 H -0.00 0.54 -0.14 -0.55 8.46 8.31 1x0aA1 ARG 313 HA -0.00 -0.00 0.42 -0.75 4.34 4.00 1x0aA1 ARG 313 HB2 -0.00 0.05 0.15 -0.04 1.90 2.06 1x0aA1 ARG 313 HB3 -0.01 0.14 0.19 -0.04 1.80 2.08 1x0aA1 ARG 313 HG2 -0.01 -0.03 -0.09 -0.04 1.67 1.51 1x0aA1 ARG 313 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.63 1x0aA1 ARG 313 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.19 1x0aA1 ARG 313 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1x0aA1 ALA 314 H -0.00 0.76 -0.03 -0.55 8.40 8.58 1x0aA1 ALA 314 HA 0.00 0.20 0.36 -0.75 4.34 4.15 1x0aA1 ALA 314 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 1x0aA1 LEU 315 H -0.00 0.60 -0.24 -0.55 8.37 8.19 1x0aA1 LEU 315 HA -0.00 -0.11 0.51 -0.75 4.35 3.99 1x0aA1 LEU 315 HB2 0.00 0.21 0.16 -0.04 1.64 1.97 1x0aA1 LEU 315 HB3 0.00 -0.08 0.07 -0.04 1.64 1.59 1x0aA1 LEU 315 HG 0.00 0.20 0.07 -0.04 1.64 1.87 1x0aA1 LEU 315 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.82 1x0aA1 LEU 315 HD23 0.01 -0.05 0.01 -0.04 0.89 0.82 1x0aA1 ALA 316 H -0.01 0.33 -0.40 -0.55 8.40 7.78 1x0aA1 ALA 316 HA -0.02 0.10 0.84 -0.75 4.34 4.51 1x0aA1 ALA 316 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.45 1x0aA1 GLU 317 H -0.02 0.69 0.22 -0.55 8.60 8.95 1x0aA1 GLU 317 HA -0.04 0.14 0.90 -0.75 4.29 4.54 1x0aA1 GLU 317 HB2 -0.02 0.10 0.07 -0.04 2.09 2.20 1x0aA1 GLU 317 HB3 -0.03 -0.06 0.13 -0.04 1.99 1.99 1x0aA1 GLU 317 HG2 -0.02 -0.03 -0.01 -0.04 2.34 2.24 1x0aA1 GLU 317 HG3 -0.02 -0.05 -0.16 -0.04 2.34 2.07 1x0aA1 GLY 318 H -0.02 0.32 -0.11 -0.55 8.43 8.08 1x0aA1 GLY 318 HA2 -0.00 -0.11 0.40 -0.51 4.01 3.79 1x0aA1 GLY 318 HA3 -0.03 0.07 0.53 -0.51 4.01 4.06 1x0aA1 MET 319 H 0.09 0.53 0.37 -0.55 8.47 8.92 1x0aA1 MET 319 HA 0.06 0.19 0.87 -0.75 4.52 4.89 1x0aA1 MET 319 HB2 0.09 0.06 0.00 -0.04 2.15 2.26 1x0aA1 MET 319 HB3 0.06 -0.01 0.02 -0.04 2.03 2.05 1x0aA1 MET 319 HG2 0.13 0.07 0.09 -0.04 2.63 2.88 1x0aA1 MET 319 HG3 0.22 -0.02 -0.10 -0.04 2.56 2.61 1x0aA1 MET 319 HE3 0.09 0.01 -0.08 -0.04 2.10 2.07 1x0aA1 ALA 320 H 0.09 0.13 0.18 -0.55 8.40 8.25 1x0aA1 ALA 320 HA 0.21 0.34 0.85 -0.75 4.34 4.98 1x0aA1 ALA 320 HB3 0.07 0.01 0.02 -0.04 1.41 1.47 1x0aA1 LEU 321 H 0.30 0.50 0.21 -0.55 8.37 8.83 1x0aA1 LEU 321 HA 0.10 0.08 0.67 -0.75 4.35 4.45 1x0aA1 LEU 321 HB2 0.18 0.05 -0.03 -0.04 1.64 1.79 1x0aA1 LEU 321 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.54 1x0aA1 LEU 321 HG 0.16 0.05 -0.43 -0.04 1.64 1.38 1x0aA1 LEU 321 HD13 -0.14 -0.01 -0.13 -0.04 0.93 0.61 1x0aA1 LEU 321 HD23 0.05 -0.01 0.04 -0.04 0.89 0.93 1x0aA1 PRO 322 HA 0.06 0.15 0.50 -0.51 4.44 4.64 1x0aA1 PRO 322 HB2 0.02 -0.20 0.01 -0.04 2.28 2.07 1x0aA1 PRO 322 HB3 0.03 0.17 -0.03 -0.04 2.02 2.16 1x0aA1 PRO 322 HG2 0.04 0.04 0.03 -0.04 2.03 2.09 1x0aA1 PRO 322 HG3 0.05 0.11 0.01 -0.04 2.03 2.17 1x0aA1 PRO 322 HD2 0.03 0.02 0.17 -0.04 3.68 3.86 1x0aA1 PRO 322 HD3 0.06 0.17 0.15 -0.04 3.65 3.99 1x0aA1 GLU 323 H 0.04 0.23 0.22 -0.55 8.60 8.55 1x0aA1 GLU 323 HA 0.03 0.11 0.41 -0.75 4.29 4.08 1x0aA1 GLU 323 HB2 0.01 0.02 0.14 -0.04 2.09 2.22 1x0aA1 GLU 323 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 1x0aA1 GLU 323 HG2 0.06 0.05 0.10 -0.04 2.34 2.50 1x0aA1 GLU 323 HG3 0.04 0.00 0.17 -0.04 2.34 2.52 1x0aA1 ARG 324 H -0.00 0.21 -0.14 -0.55 8.46 7.97 1x0aA1 ARG 324 HA -0.04 0.08 0.46 -0.75 4.34 4.08 1x0aA1 ARG 324 HB2 0.01 0.07 0.14 -0.04 1.90 2.08 1x0aA1 ARG 324 HB3 -0.00 -0.01 0.02 -0.04 1.80 1.77 1x0aA1 ARG 324 HG2 -0.00 -0.05 0.05 -0.04 1.67 1.63 1x0aA1 ARG 324 HG3 0.01 0.03 0.10 -0.04 1.67 1.77 1x0aA1 ARG 324 HD2 0.05 0.18 0.14 -0.04 3.22 3.54 1x0aA1 ARG 324 HD3 0.03 -0.07 0.03 -0.04 3.22 3.17 1x0aA1 VAL 325 H -0.03 0.17 -0.32 -0.55 8.24 7.51 1x0aA1 VAL 325 HA -0.05 0.08 0.46 -0.75 4.13 3.87 1x0aA1 VAL 325 HB -0.04 0.15 0.07 -0.04 2.12 2.27 1x0aA1 VAL 325 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.69 1x0aA1 VAL 325 HG23 0.00 -0.01 0.02 -0.04 0.95 0.93 1x0aA1 VAL 326 H -0.17 0.52 -0.16 -0.55 8.24 7.88 1x0aA1 VAL 326 HA -0.76 -0.01 0.31 -0.75 4.13 2.92 1x0aA1 VAL 326 HB -0.26 0.14 0.11 -0.04 2.12 2.07 1x0aA1 VAL 326 HG13 -1.06 -0.01 -0.14 -0.04 0.97 -0.29 1x0aA1 VAL 326 HG23 -0.30 0.03 -0.09 -0.04 0.95 0.55 1x0aA1 ALA 327 H -0.20 0.55 -0.19 -0.55 8.40 8.01 1x0aA1 ALA 327 HA -0.24 0.00 0.38 -0.75 4.34 3.73 1x0aA1 ALA 327 HB3 -0.10 0.04 0.10 -0.04 1.41 1.41 1x0aA1 GLU 328 H -0.12 0.47 -0.23 -0.55 8.60 8.17 1x0aA1 GLU 328 HA -0.04 0.03 0.48 -0.75 4.29 4.00 1x0aA1 GLU 328 HB2 -0.03 0.09 0.15 -0.04 2.09 2.26 1x0aA1 GLU 328 HB3 -0.03 0.06 0.11 -0.04 1.99 2.09 1x0aA1 GLU 328 HG2 0.03 -0.05 -0.03 -0.04 2.34 2.25 1x0aA1 GLU 328 HG3 0.00 -0.01 0.05 -0.04 2.34 2.35 1x0aA1 LEU 329 H -0.18 0.64 -0.09 -0.55 8.37 8.19 1x0aA1 LEU 329 HA 0.21 0.01 0.43 -0.75 4.35 4.25 1x0aA1 LEU 329 HB2 -0.59 0.10 0.13 -0.04 1.64 1.25 1x0aA1 LEU 329 HB3 0.14 -0.06 0.00 -0.04 1.64 1.68 1x0aA1 LEU 329 HG -0.04 0.21 -0.02 -0.04 1.64 1.75 1x0aA1 LEU 329 HD13 0.03 -0.05 -0.14 -0.04 0.93 0.73 1x0aA1 LEU 329 HD23 0.32 0.02 -0.02 -0.04 0.89 1.17 1x0aA1 LYS 330 H -0.38 0.67 -0.16 -0.55 8.42 8.00 1x0aA1 LYS 330 HA -0.02 -0.05 0.45 -0.75 4.32 3.95 1x0aA1 LYS 330 HB2 -0.26 0.17 0.18 -0.04 1.87 1.92 1x0aA1 LYS 330 HB3 -0.13 -0.05 -0.00 -0.04 1.79 1.56 1x0aA1 LYS 330 HG2 -0.64 -0.10 0.02 -0.04 1.46 0.70 1x0aA1 LYS 330 HG3 -1.18 0.16 0.01 -0.04 1.46 0.41 1x0aA1 LYS 330 HD2 -0.37 -0.01 -0.09 -0.04 1.69 1.18 1x0aA1 LYS 330 HD3 -0.22 -0.02 -0.03 -0.04 1.68 1.37 1x0aA1 LYS 330 HE2 -0.43 -0.01 -0.08 -0.04 2.99 2.43 1x0aA1 LYS 330 HE3 -0.90 -0.01 -0.10 -0.04 2.99 1.93 1x0aA1 ALA 331 H -0.05 0.52 -0.12 -0.55 8.40 8.20 1x0aA1 ALA 331 HA 0.02 0.00 0.42 -0.75 4.34 4.03 1x0aA1 ALA 331 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1x0aA1 LEU 332 H 0.12 0.50 -0.27 -0.55 8.37 8.18 1x0aA1 LEU 332 HA 0.18 0.02 0.40 -0.75 4.35 4.20 1x0aA1 LEU 332 HB2 0.17 0.06 0.12 -0.04 1.64 1.94 1x0aA1 LEU 332 HB3 0.32 0.14 0.13 -0.04 1.64 2.19 1x0aA1 LEU 332 HG 0.19 0.02 -0.15 -0.04 1.64 1.66 1x0aA1 LEU 332 HD13 0.21 -0.01 0.00 -0.04 0.93 1.09 1x0aA1 LEU 332 HD23 0.09 -0.02 -0.13 -0.04 0.89 0.78 1x0aA1 GLY 333 H 0.38 0.55 -0.15 -0.55 8.43 8.66 1x0aA1 GLY 333 HA2 0.38 0.06 0.30 -0.51 4.01 4.24 1x0aA1 GLY 333 HA3 0.54 0.00 0.23 -0.51 4.01 4.28 1x0aA1 GLU 334 H 0.15 0.49 -0.23 -0.55 8.60 8.47 1x0aA1 GLU 334 HA 0.10 -0.01 0.40 -0.75 4.29 4.02 1x0aA1 GLU 334 HB2 0.05 0.12 0.14 -0.04 2.09 2.36 1x0aA1 GLU 334 HB3 0.04 -0.03 -0.00 -0.04 1.99 1.95 1x0aA1 GLU 334 HG2 0.08 0.16 0.05 -0.04 2.34 2.59 1x0aA1 GLU 334 HG3 0.04 -0.04 -0.00 -0.04 2.34 2.30 1x0aA1 ARG 335 H 0.05 0.51 -0.15 -0.55 8.46 8.33 1x0aA1 ARG 335 HA -0.11 -0.02 0.38 -0.75 4.34 3.84 1x0aA1 ARG 335 HB2 -0.06 -0.04 0.12 -0.04 1.90 1.87 1x0aA1 ARG 335 HB3 -0.03 0.12 0.16 -0.04 1.80 2.01 1x0aA1 ARG 335 HG2 -0.22 -0.06 -0.02 -0.04 1.67 1.33 1x0aA1 ARG 335 HG3 -0.98 0.05 -0.23 -0.04 1.67 0.47 1x0aA1 ARG 335 HD2 -0.25 0.03 0.15 -0.04 3.22 3.10 1x0aA1 ARG 335 HD3 -0.14 -0.05 0.04 -0.04 3.22 3.03 1x0aA1 TYR 336 H 0.13 0.35 -0.40 -0.55 8.29 7.82 1x0aA1 TYR 336 HA 0.02 0.21 0.84 -0.75 4.56 4.88 1x0aA1 TYR 336 HB2 -0.00 0.03 0.03 -0.04 3.06 3.08 1x0aA1 TYR 336 HB3 -0.02 -0.02 0.09 -0.04 2.98 2.99 1x0aA1 TYR 336 HD2 0.01 0.11 -0.06 -0.04 7.15 7.17 1x0aA1 TYR 336 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 1x0aA1 GLY 337 H 0.07 0.35 -0.31 -0.55 8.43 7.99 1x0aA1 GLY 337 HA2 0.07 -0.03 0.32 -0.51 4.01 3.85 1x0aA1 GLY 337 HA3 0.06 0.03 0.40 -0.51 4.01 3.98 1x0aA1 VAL 338 H 0.16 0.46 -0.29 -0.55 8.24 8.01 1x0aA1 VAL 338 HA 0.11 0.14 0.75 -0.75 4.13 4.37 1x0aA1 VAL 338 HB -0.02 -0.06 0.08 -0.04 2.12 2.07 1x0aA1 VAL 338 HG13 -0.07 -0.03 -0.07 -0.04 0.97 0.76 1x0aA1 VAL 338 HG23 -0.01 0.07 -0.26 -0.04 0.95 0.70 1x0aA1 PRO 339 HA 0.28 -0.05 0.24 -0.51 4.44 4.39 1x0aA1 PRO 339 HB2 0.13 -0.01 -0.09 -0.04 2.28 2.27 1x0aA1 PRO 339 HB3 0.14 0.00 -0.00 -0.04 2.02 2.12 1x0aA1 PRO 339 HG2 0.09 0.02 -0.04 -0.04 2.03 2.06 1x0aA1 PRO 339 HG3 0.12 0.04 -0.09 -0.04 2.03 2.05 1x0aA1 PRO 339 HD2 0.13 0.07 -0.00 -0.04 3.68 3.83 1x0aA1 PRO 339 HD3 0.12 0.29 -0.73 -0.04 3.65 3.28 1x0aA1 TRP 340 H 0.32 0.08 0.11 -0.55 7.97 7.94 1x0aA1 TRP 340 HA -0.71 0.02 0.39 -0.75 4.62 3.57 1x0aA1 TRP 340 HB2 -0.26 0.01 0.09 -0.04 3.23 3.03 1x0aA1 TRP 340 HB3 -0.14 -0.02 0.06 -0.04 3.23 3.09 1x0aA1 TRP 340 HD1 -0.10 -0.03 -0.29 -0.04 7.22 6.76 1x0aA1 TRP 340 HE1 -0.41 0.03 -0.09 -0.04 10.20 9.70 1x0aA1 TRP 340 HE3 -1.54 0.07 -0.11 -0.04 7.59 5.97 1x0aA1 TRP 340 HZ2 -2.65 0.03 -0.07 -0.04 7.44 4.71 1x0aA1 TRP 340 HZ3 -1.05 -0.02 -0.06 -0.04 7.13 5.97 1x0aA1 TRP 340 HH2 -0.86 -0.04 -0.07 -0.04 7.19 6.18 1x0aA1 ARG 341 H -1.11 0.08 0.13 -0.55 8.46 7.02 1x0aA1 ARG 341 HA -0.14 0.12 0.49 -0.75 4.34 4.06 1x0aA1 ARG 341 HB2 -0.46 -0.07 0.11 -0.04 1.90 1.43 1x0aA1 ARG 341 HB3 -0.17 -0.09 0.01 -0.04 1.80 1.51 1x0aA1 ARG 341 HG2 -0.08 0.11 -0.01 -0.04 1.67 1.65 1x0aA1 ARG 341 HG3 -0.30 0.04 0.08 -0.04 1.67 1.45 1x0aA1 ARG 341 HD2 -0.01 0.06 -0.01 -0.04 3.22 3.22 1x0aA1 ARG 341 HD3 -0.14 -0.03 -0.04 -0.04 3.22 2.97 1x0aA1 ASP 342 H -0.00 0.21 0.18 -0.55 8.40 8.24 1x0aA1 ASP 342 HA 0.17 0.15 0.48 -0.75 4.63 4.68 1x0aA1 ASP 342 HB2 0.06 -0.02 0.05 -0.04 2.71 2.76 1x0aA1 ASP 342 HB3 0.10 0.03 0.10 -0.04 2.70 2.88 1x0aA1 ASP 343 H 0.03 -0.04 -0.30 -0.55 8.40 7.55 1x0aA1 ASP 343 HA 0.11 0.24 0.71 -0.75 4.63 4.94 1x0aA1 ASP 343 HB2 0.28 0.02 0.10 -0.04 2.71 3.06 1x0aA1 ASP 343 HB3 0.09 0.01 0.00 -0.04 2.70 2.77 1x0aA1 ALA 344 H 0.08 0.20 -0.53 -0.55 8.40 7.60 1x0aA1 ALA 344 HA 0.31 0.06 0.33 -0.75 4.34 4.29 1x0aA1 ALA 344 HB3 -0.10 0.04 0.03 -0.04 1.41 1.34