============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 8 1.000 64.233 28.513 35.876 -99.200 -91.000 PHE 12 1.000 61.044 15.473 37.962 -99.200 -91.000 HIS 19 0.900 64.347 7.500 34.757 -99.200 -91.000 TRP 43 1.040 64.565 6.706 59.299 -99.200 -91.000 TRP6 43 1.020 63.287 7.265 57.392 -99.200 -91.000 TYR 59 0.840 63.727 17.185 82.369 -99.200 -91.000 TRP 65 1.040 65.581 24.564 87.290 -99.200 -91.000 TRP6 65 1.020 67.708 24.016 86.415 -99.200 -91.000 PHE 69 1.000 69.163 21.724 76.653 -99.200 -91.000 PHE 88 1.000 61.163 26.031 63.813 -99.200 -91.000 PHE 95 1.000 68.515 25.712 73.709 -99.200 -91.000 HIS 96 0.900 75.646 28.620 76.329 -99.200 -91.000 TYR 97 0.840 73.511 23.848 70.183 -99.200 -91.000 HIS 100 0.900 84.170 22.846 71.140 -99.200 -91.000 PHE 139 1.000 79.999 22.080 80.690 -99.200 -91.000 TRP 142 1.040 81.412 24.645 85.879 -99.200 -91.000 TRP6 142 1.020 79.198 24.989 85.133 -99.200 -91.000 HIS 146 0.900 81.742 26.004 90.621 -99.200 -91.000 TRP 151 1.040 75.896 15.647 91.529 -99.200 -91.000 TRP6 151 1.020 75.884 14.133 89.702 -99.200 -91.000 HIS 154 0.900 71.425 22.641 88.188 -99.200 -91.000 PHE 169 1.000 77.383 9.288 85.211 -99.200 -91.000 PHE 178 1.000 63.431 13.334 78.345 -99.200 -91.000 PHE 188 1.000 68.428 8.421 58.299 -99.200 -91.000 PHE 201 1.000 64.495 22.478 79.427 -99.200 -91.000 HIS 237 0.900 69.163 6.863 40.137 -99.200 -91.000 HIS 239 0.900 70.612 16.077 37.661 -99.200 -91.000 HIS 241 0.900 75.550 11.959 35.839 -99.200 -91.000 HIS 245 0.900 71.817 17.882 46.131 -99.200 -91.000 PHE 247 1.000 69.144 21.484 51.900 -99.200 -91.000 TYR 250 0.840 68.044 32.510 48.455 -99.200 -91.000 HIS 256 0.900 73.502 26.899 63.128 -99.200 -91.000 TRP 260 1.040 69.394 17.174 60.113 -99.200 -91.000 TRP6 260 1.020 67.841 16.869 58.353 -99.200 -91.000 PHE 261 1.000 70.636 17.308 51.874 -99.200 -91.000 HIS 265 0.900 73.478 13.621 49.367 -99.200 -91.000 HIS 293 0.900 76.232 39.569 48.262 -99.200 -91.000 PHE 299 1.000 77.047 27.288 43.810 -99.200 -91.000 TYR 333 0.840 67.284 49.382 45.049 -99.200 -91.000 PHE 335 1.000 64.620 54.900 50.988 -99.200 -91.000 PHE 340 1.000 59.124 36.229 52.885 -99.200 -91.000 TYR 351 0.840 64.308 27.910 40.734 -99.200 -91.000 TYR 362 0.840 65.938 19.933 43.326 -99.200 -91.000 PHE 365 1.000 59.312 28.134 45.411 -99.200 -91.000 TYR 372 0.840 51.918 21.443 58.806 -99.200 -91.000 TRP 376 1.040 55.834 18.105 54.090 -99.200 -91.000 TRP6 376 1.020 53.537 18.622 53.825 -99.200 -91.000 HIS 380 0.900 60.666 15.962 50.291 -99.200 -91.000 TRP 383 1.040 59.667 9.336 54.449 -99.200 -91.000 TRP6 383 1.020 59.173 7.034 54.201 -99.200 -91.000 PHE 387 1.000 61.136 6.799 49.097 -99.200 -91.000 TRP 392 1.040 72.222 6.647 43.979 -99.200 -91.000 TRP6 392 1.020 73.196 8.544 45.009 -99.200 -91.000 PHE 397 1.000 68.408 3.455 56.323 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zzgA1 MET 1 HA -1.04 -0.11 0.24 -0.75 4.52 2.85 1zzgA1 MET 1 HB2 0.08 -0.03 0.04 -0.04 2.15 2.21 1zzgA1 MET 1 HB3 -0.04 -0.05 0.06 -0.04 2.03 1.96 1zzgA1 MET 1 HG2 -0.05 -0.06 -0.15 -0.04 2.63 2.33 1zzgA1 MET 1 HG3 -0.18 0.29 -0.39 -0.04 2.56 2.23 1zzgA1 MET 1 HE3 0.22 -0.00 0.04 -0.04 2.10 2.32 1zzgA1 LEU 2 H -1.91 0.03 0.11 -0.55 8.37 6.05 1zzgA1 LEU 2 HA -0.44 0.21 0.58 -0.75 4.35 3.95 1zzgA1 LEU 2 HB2 -1.48 -0.04 0.10 -0.04 1.64 0.17 1zzgA1 LEU 2 HB3 -0.45 -0.03 0.03 -0.04 1.64 1.15 1zzgA1 LEU 2 HG -0.27 0.00 -0.11 -0.04 1.64 1.22 1zzgA1 LEU 2 HD13 -0.28 0.04 -0.07 -0.04 0.93 0.59 1zzgA1 LEU 2 HD23 -0.31 -0.01 -0.12 -0.04 0.89 0.40 1zzgA1 ARG 3 H -0.09 0.46 0.32 -0.55 8.46 8.59 1zzgA1 ARG 3 HA -0.02 0.17 0.95 -0.75 4.34 4.69 1zzgA1 ARG 3 HB2 -0.04 0.11 -0.12 -0.04 1.90 1.81 1zzgA1 ARG 3 HB3 0.06 -0.06 0.09 -0.04 1.80 1.85 1zzgA1 ARG 3 HG2 0.07 -0.06 -0.38 -0.04 1.67 1.26 1zzgA1 ARG 3 HG3 0.01 0.03 0.00 -0.04 1.67 1.67 1zzgA1 ARG 3 HD2 -0.07 -0.01 -0.06 -0.04 3.22 3.04 1zzgA1 ARG 3 HD3 -0.06 0.03 -0.05 -0.04 3.22 3.10 1zzgA1 LEU 4 H 0.05 0.21 0.14 -0.55 8.37 8.22 1zzgA1 LEU 4 HA 0.06 0.24 0.98 -0.75 4.35 4.87 1zzgA1 LEU 4 HB2 0.05 -0.02 0.00 -0.04 1.64 1.64 1zzgA1 LEU 4 HB3 0.06 0.01 0.12 -0.04 1.64 1.79 1zzgA1 LEU 4 HG -0.03 -0.06 -0.41 -0.04 1.64 1.09 1zzgA1 LEU 4 HD13 -0.06 0.03 -0.06 -0.04 0.93 0.79 1zzgA1 LEU 4 HD23 -0.07 0.01 -0.13 -0.04 0.89 0.65 1zzgA1 ASP 5 H 0.11 0.78 0.38 -0.55 8.40 9.12 1zzgA1 ASP 5 HA 0.09 0.15 0.97 -0.75 4.63 5.09 1zzgA1 ASP 5 HB2 0.34 0.06 -0.07 -0.04 2.71 3.00 1zzgA1 ASP 5 HB3 0.28 -0.02 0.19 -0.04 2.70 3.12 1zzgA1 THR 6 H 0.05 0.23 0.09 -0.55 8.28 8.09 1zzgA1 THR 6 HA 0.10 0.25 0.96 -0.75 4.39 4.95 1zzgA1 THR 6 HB -0.04 0.06 0.21 -0.04 4.32 4.50 1zzgA1 THR 6 HG23 -0.44 0.01 -0.20 -0.04 1.22 0.55 1zzgA1 ARG 7 H -0.02 0.10 -0.11 -0.55 8.46 7.88 1zzgA1 ARG 7 HA -0.12 0.07 0.30 -0.75 4.34 3.84 1zzgA1 ARG 7 HB2 -0.38 0.04 0.06 -0.04 1.90 1.59 1zzgA1 ARG 7 HB3 -0.20 -0.04 0.09 -0.04 1.80 1.61 1zzgA1 ARG 7 HG2 -0.72 -0.07 -0.07 -0.04 1.67 0.77 1zzgA1 ARG 7 HG3 -2.31 0.10 -0.30 -0.04 1.67 -0.88 1zzgA1 ARG 7 HD2 -0.88 0.04 -0.09 -0.04 3.22 2.24 1zzgA1 ARG 7 HD3 -0.50 0.01 -0.05 -0.04 3.22 2.63 1zzgA1 PHE 8 H -0.10 0.08 -0.46 -0.55 8.34 7.31 1zzgA1 PHE 8 HA -0.02 0.18 0.83 -0.75 4.62 4.85 1zzgA1 PHE 8 HB2 -0.06 0.12 0.07 -0.04 3.15 3.24 1zzgA1 PHE 8 HB3 -0.06 0.07 0.21 -0.04 3.06 3.25 1zzgA1 PHE 8 HD2 -0.44 0.06 -0.08 -0.04 7.28 6.78 1zzgA1 PHE 8 HE2 -0.71 -0.02 -0.16 -0.04 7.38 6.44 1zzgA1 PHE 8 HZ -0.23 -0.03 -0.06 -0.04 7.32 6.96 1zzgA1 LEU 9 H 0.08 0.65 -0.34 -0.55 8.37 8.21 1zzgA1 LEU 9 HA 0.14 0.18 0.77 -0.75 4.35 4.68 1zzgA1 LEU 9 HB2 0.08 -0.01 0.23 -0.04 1.64 1.90 1zzgA1 LEU 9 HB3 0.15 -0.09 0.13 -0.04 1.64 1.80 1zzgA1 LEU 9 HG 0.16 0.07 -0.25 -0.04 1.64 1.58 1zzgA1 LEU 9 HD13 0.05 -0.03 -0.10 -0.04 0.93 0.80 1zzgA1 LEU 9 HD23 0.16 0.03 0.04 -0.04 0.89 1.08 1zzgA1 PRO 10 HA 0.07 0.08 0.44 -0.51 4.44 4.52 1zzgA1 PRO 10 HB2 0.05 0.00 0.01 -0.04 2.28 2.30 1zzgA1 PRO 10 HB3 0.05 0.07 0.10 -0.04 2.02 2.21 1zzgA1 PRO 10 HG2 0.08 -0.03 0.04 -0.04 2.03 2.07 1zzgA1 PRO 10 HG3 0.07 0.08 0.03 -0.04 2.03 2.17 1zzgA1 PRO 10 HD2 0.11 0.21 0.02 -0.04 3.68 3.98 1zzgA1 PRO 10 HD3 0.10 0.18 -0.17 -0.04 3.65 3.72 1zzgA1 GLY 11 H 0.11 0.16 -0.29 -0.55 8.43 7.87 1zzgA1 GLY 11 HA2 0.07 0.12 0.61 -0.51 4.01 4.29 1zzgA1 GLY 11 HA3 0.09 0.06 0.30 -0.51 4.01 3.94 1zzgA1 PHE 12 H 0.24 0.50 -0.32 -0.55 8.34 8.21 1zzgA1 PHE 12 HA 0.05 0.05 0.39 -0.75 4.62 4.35 1zzgA1 PHE 12 HB2 0.05 0.07 0.11 -0.04 3.15 3.35 1zzgA1 PHE 12 HB3 0.04 0.08 0.09 -0.04 3.06 3.23 1zzgA1 PHE 12 HD2 0.03 0.02 -0.09 -0.04 7.28 7.20 1zzgA1 PHE 12 HE2 0.00 0.02 -0.10 -0.04 7.38 7.26 1zzgA1 PHE 12 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 1zzgA1 PRO 13 HA -0.17 0.06 0.44 -0.51 4.44 4.26 1zzgA1 PRO 13 HB2 0.00 0.04 0.02 -0.04 2.28 2.31 1zzgA1 PRO 13 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1zzgA1 PRO 13 HG2 0.06 0.08 0.06 -0.04 2.03 2.20 1zzgA1 PRO 13 HG3 0.11 0.02 0.04 -0.04 2.03 2.16 1zzgA1 PRO 13 HD2 0.08 0.30 -0.02 -0.04 3.68 4.01 1zzgA1 PRO 13 HD3 0.22 0.14 0.10 -0.04 3.65 4.07 1zzgA1 GLU 14 H -0.02 0.23 -0.37 -0.55 8.60 7.89 1zzgA1 GLU 14 HA -0.04 0.06 0.50 -0.75 4.29 4.06 1zzgA1 GLU 14 HB2 0.00 -0.01 0.07 -0.04 2.09 2.10 1zzgA1 GLU 14 HB3 0.01 0.16 0.09 -0.04 1.99 2.21 1zzgA1 GLU 14 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 1zzgA1 GLU 14 HG3 0.00 0.01 0.00 -0.04 2.34 2.31 1zzgA1 ALA 15 H -0.05 0.37 -0.12 -0.55 8.40 8.06 1zzgA1 ALA 15 HA 0.13 0.03 0.43 -0.75 4.34 4.18 1zzgA1 ALA 15 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 1zzgA1 LEU 16 H -0.38 0.62 -0.14 -0.55 8.37 7.91 1zzgA1 LEU 16 HA -0.18 0.05 0.33 -0.75 4.35 3.80 1zzgA1 LEU 16 HB2 -0.90 0.04 0.05 -0.04 1.64 0.78 1zzgA1 LEU 16 HB3 -0.32 0.07 0.11 -0.04 1.64 1.46 1zzgA1 LEU 16 HG -0.11 -0.04 -0.27 -0.04 1.64 1.18 1zzgA1 LEU 16 HD13 -0.07 0.00 -0.08 -0.04 0.93 0.74 1zzgA1 LEU 16 HD23 -0.09 -0.00 -0.10 -0.04 0.89 0.65 1zzgA1 SER 17 H -0.11 0.42 -0.19 -0.55 8.46 8.04 1zzgA1 SER 17 HA -0.05 -0.02 0.38 -0.75 4.49 4.04 1zzgA1 SER 17 HB2 -0.05 0.08 0.17 -0.04 3.95 4.10 1zzgA1 SER 17 HB3 -0.04 0.10 0.18 -0.04 3.93 4.13 1zzgA1 ARG 18 H -0.03 0.64 -0.11 -0.55 8.46 8.41 1zzgA1 ARG 18 HA -0.08 -0.01 0.41 -0.75 4.34 3.90 1zzgA1 ARG 18 HB2 -0.06 0.04 0.14 -0.04 1.90 1.98 1zzgA1 ARG 18 HB3 -0.12 0.07 0.10 -0.04 1.80 1.81 1zzgA1 ARG 18 HG2 -0.33 0.00 -0.06 -0.04 1.67 1.23 1zzgA1 ARG 18 HG3 -0.12 -0.05 0.10 -0.04 1.67 1.55 1zzgA1 ARG 18 HD2 -0.08 -0.04 0.01 -0.04 3.22 3.07 1zzgA1 ARG 18 HD3 -0.05 -0.01 -0.00 -0.04 3.22 3.12 1zzgA1 HIS 19 H 0.09 0.55 -0.30 -0.55 8.41 8.21 1zzgA1 HIS 19 HA 0.00 0.09 0.81 -0.75 4.63 4.78 1zzgA1 HIS 19 HB2 -0.00 0.13 0.09 -0.04 3.26 3.44 1zzgA1 HIS 19 HB3 0.03 -0.12 0.16 -0.04 3.20 3.23 1zzgA1 HIS 19 HD2 0.11 -0.03 0.00 -0.04 6.97 7.01 1zzgA1 HIS 19 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.67 1zzgA1 GLY 20 H -0.01 0.45 -0.41 -0.55 8.43 7.92 1zzgA1 GLY 20 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.85 1zzgA1 GLY 20 HA3 -0.02 0.07 0.36 -0.51 4.01 3.91 1zzgA1 PRO 21 HA -0.01 0.02 0.46 -0.51 4.44 4.39 1zzgA1 PRO 21 HB2 -0.01 0.05 0.03 -0.04 2.28 2.31 1zzgA1 PRO 21 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 1zzgA1 PRO 21 HG2 -0.02 0.07 0.07 -0.04 2.03 2.10 1zzgA1 PRO 21 HG3 -0.02 -0.00 0.06 -0.04 2.03 2.03 1zzgA1 PRO 21 HD2 -0.03 0.25 -0.06 -0.04 3.68 3.80 1zzgA1 PRO 21 HD3 -0.03 0.16 0.13 -0.04 3.65 3.87 1zzgA1 LEU 22 H 0.02 0.23 -0.28 -0.55 8.37 7.79 1zzgA1 LEU 22 HA 0.02 0.03 0.43 -0.75 4.35 4.07 1zzgA1 LEU 22 HB2 0.07 -0.02 0.12 -0.04 1.64 1.76 1zzgA1 LEU 22 HB3 0.10 0.17 0.15 -0.04 1.64 2.01 1zzgA1 LEU 22 HG 0.00 -0.03 -0.11 -0.04 1.64 1.46 1zzgA1 LEU 22 HD13 0.06 -0.00 0.04 -0.04 0.93 0.99 1zzgA1 LEU 22 HD23 0.15 0.01 -0.01 -0.04 0.89 1.01 1zzgA1 LEU 23 H 0.01 0.62 -0.04 -0.55 8.37 8.40 1zzgA1 LEU 23 HA -0.08 0.03 0.49 -0.75 4.35 4.03 1zzgA1 LEU 23 HB2 -0.05 0.12 0.16 -0.04 1.64 1.82 1zzgA1 LEU 23 HB3 -0.13 -0.06 0.03 -0.04 1.64 1.43 1zzgA1 LEU 23 HG 0.03 0.14 0.03 -0.04 1.64 1.80 1zzgA1 LEU 23 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1zzgA1 LEU 23 HD23 -0.05 -0.01 -0.00 -0.04 0.89 0.78 1zzgA1 GLU 24 H -0.04 0.59 -0.04 -0.55 8.60 8.57 1zzgA1 GLU 24 HA -0.07 0.03 0.42 -0.75 4.29 3.92 1zzgA1 GLU 24 HB2 -0.02 0.10 0.16 -0.04 2.09 2.29 1zzgA1 GLU 24 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.92 1zzgA1 GLU 24 HG2 -0.04 0.33 0.09 -0.04 2.34 2.69 1zzgA1 GLU 24 HG3 -0.02 -0.07 -0.03 -0.04 2.34 2.17 1zzgA1 GLU 25 H -0.01 0.53 -0.19 -0.55 8.60 8.38 1zzgA1 GLU 25 HA 0.01 -0.01 0.49 -0.75 4.29 4.02 1zzgA1 GLU 25 HB2 0.01 -0.01 0.12 -0.04 2.09 2.18 1zzgA1 GLU 25 HB3 0.01 0.15 0.18 -0.04 1.99 2.29 1zzgA1 GLU 25 HG2 0.02 -0.01 -0.00 -0.04 2.34 2.31 1zzgA1 GLU 25 HG3 0.03 0.03 -0.18 -0.04 2.34 2.18 1zzgA1 ALA 26 H -0.01 0.48 -0.15 -0.55 8.40 8.18 1zzgA1 ALA 26 HA 0.06 0.01 0.40 -0.75 4.34 4.06 1zzgA1 ALA 26 HB3 -0.00 0.05 0.15 -0.04 1.41 1.57 1zzgA1 ARG 27 H -0.05 0.56 -0.15 -0.55 8.46 8.27 1zzgA1 ARG 27 HA 0.43 -0.00 0.44 -0.75 4.34 4.45 1zzgA1 ARG 27 HB2 -0.32 -0.00 0.12 -0.04 1.90 1.66 1zzgA1 ARG 27 HB3 -0.05 0.11 0.19 -0.04 1.80 2.01 1zzgA1 ARG 27 HG2 0.09 -0.03 -0.20 -0.04 1.67 1.49 1zzgA1 ARG 27 HG3 0.34 -0.09 0.03 -0.04 1.67 1.91 1zzgA1 ARG 27 HD2 0.03 0.03 0.07 -0.04 3.22 3.31 1zzgA1 ARG 27 HD3 -0.07 0.04 0.08 -0.04 3.22 3.23 1zzgA1 ARG 28 H 0.05 0.56 -0.07 -0.55 8.46 8.45 1zzgA1 ARG 28 HA 0.07 -0.01 0.42 -0.75 4.34 4.05 1zzgA1 ARG 28 HB2 0.03 0.07 0.15 -0.04 1.90 2.11 1zzgA1 ARG 28 HB3 0.04 0.08 0.18 -0.04 1.80 2.05 1zzgA1 ARG 28 HG2 0.03 -0.03 -0.09 -0.04 1.67 1.54 1zzgA1 ARG 28 HG3 0.03 -0.03 0.03 -0.04 1.67 1.65 1zzgA1 ARG 28 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 1zzgA1 ARG 28 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.18 1zzgA1 ARG 29 H 0.07 0.70 -0.10 -0.55 8.46 8.58 1zzgA1 ARG 29 HA 0.06 -0.03 0.38 -0.75 4.34 3.99 1zzgA1 ARG 29 HB2 0.09 0.17 0.18 -0.04 1.90 2.29 1zzgA1 ARG 29 HB3 0.07 -0.05 0.02 -0.04 1.80 1.80 1zzgA1 ARG 29 HG2 0.04 -0.09 0.05 -0.04 1.67 1.63 1zzgA1 ARG 29 HG3 0.05 0.21 0.09 -0.04 1.67 1.98 1zzgA1 ARG 29 HD2 0.06 0.03 -0.03 -0.04 3.22 3.24 1zzgA1 ARG 29 HD3 0.05 -0.03 0.02 -0.04 3.22 3.22 1zzgA1 LEU 30 H 0.17 0.46 -0.24 -0.55 8.37 8.21 1zzgA1 LEU 30 HA 0.12 0.03 0.48 -0.75 4.35 4.22 1zzgA1 LEU 30 HB2 0.26 0.05 0.09 -0.04 1.64 2.00 1zzgA1 LEU 30 HB3 0.33 0.13 0.19 -0.04 1.64 2.25 1zzgA1 LEU 30 HG 0.08 -0.04 -0.25 -0.04 1.64 1.39 1zzgA1 LEU 30 HD13 0.15 -0.00 0.00 -0.04 0.93 1.04 1zzgA1 LEU 30 HD23 0.14 -0.01 -0.10 -0.04 0.89 0.87 1zzgA1 LEU 31 H 0.16 0.67 0.04 -0.55 8.37 8.69 1zzgA1 LEU 31 HA 0.05 -0.03 0.44 -0.75 4.35 4.06 1zzgA1 LEU 31 HB2 0.09 0.09 0.13 -0.04 1.64 1.91 1zzgA1 LEU 31 HB3 0.06 -0.08 0.05 -0.04 1.64 1.64 1zzgA1 LEU 31 HG 0.25 0.16 0.08 -0.04 1.64 2.09 1zzgA1 LEU 31 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.94 1zzgA1 LEU 31 HD23 0.24 -0.03 -0.02 -0.04 0.89 1.04 1zzgA1 ALA 32 H 0.05 0.60 -0.25 -0.55 8.40 8.25 1zzgA1 ALA 32 HA 0.01 -0.01 0.44 -0.75 4.34 4.02 1zzgA1 ALA 32 HB3 0.02 0.01 0.08 -0.04 1.41 1.49 1zzgA1 LYS 33 H 0.01 0.38 -0.45 -0.55 8.42 7.80 1zzgA1 LYS 33 HA -0.02 0.04 0.52 -0.75 4.32 4.11 1zzgA1 LYS 33 HB2 -0.03 0.22 0.15 -0.04 1.87 2.17 1zzgA1 LYS 33 HB3 -0.05 -0.13 0.11 -0.04 1.79 1.68 1zzgA1 LYS 33 HG2 0.02 -0.09 0.04 -0.04 1.46 1.38 1zzgA1 LYS 33 HG3 0.03 0.27 0.11 -0.04 1.46 1.84 1zzgA1 LYS 33 HD2 0.08 0.02 0.06 -0.04 1.69 1.80 1zzgA1 LYS 33 HD3 0.06 -0.07 0.04 -0.04 1.68 1.66 1zzgA1 LYS 33 HE2 0.06 -0.06 -0.00 -0.04 2.99 2.94 1zzgA1 LYS 33 HE3 0.07 0.06 -0.04 -0.04 2.99 3.04 1zzgA1 ARG 34 H -0.05 0.38 -0.36 -0.55 8.46 7.88 1zzgA1 ARG 34 HA -0.15 -0.07 0.41 -0.75 4.34 3.77 1zzgA1 ARG 34 HB2 -0.06 0.17 0.07 -0.04 1.90 2.03 1zzgA1 ARG 34 HB3 -0.11 -0.14 0.04 -0.04 1.80 1.55 1zzgA1 ARG 34 HG2 -0.23 -0.10 0.01 -0.04 1.67 1.31 1zzgA1 ARG 34 HG3 -0.09 0.15 0.12 -0.04 1.67 1.81 1zzgA1 ARG 34 HD2 -0.08 -0.01 -0.00 -0.04 3.22 3.09 1zzgA1 ARG 34 HD3 -0.03 0.06 0.05 -0.04 3.22 3.26 1zzgA1 GLY 35 H -0.11 0.03 0.04 -0.55 8.43 7.84 1zzgA1 GLY 35 HA2 -0.06 -0.07 0.35 -0.51 4.01 3.71 1zzgA1 GLY 35 HA3 -0.05 0.18 0.56 -0.51 4.01 4.19 1zzgA1 GLU 36 H -0.06 0.50 -0.75 -0.55 8.60 7.75 1zzgA1 GLU 36 HA -0.03 0.03 0.41 -0.75 4.29 3.95 1zzgA1 GLU 36 HB2 -0.04 0.27 0.09 -0.04 2.09 2.36 1zzgA1 GLU 36 HB3 -0.03 0.00 -0.05 -0.04 1.99 1.87 1zzgA1 GLU 36 HG2 -0.02 0.04 0.02 -0.04 2.34 2.33 1zzgA1 GLU 36 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 1zzgA1 PRO 37 HA -0.05 -0.11 0.43 -0.51 4.44 4.20 1zzgA1 PRO 37 HB2 -0.02 0.03 0.08 -0.04 2.28 2.33 1zzgA1 PRO 37 HB3 -0.03 -0.04 0.10 -0.04 2.02 2.01 1zzgA1 PRO 37 HG2 -0.02 0.01 0.11 -0.04 2.03 2.09 1zzgA1 PRO 37 HG3 -0.03 0.04 0.14 -0.04 2.03 2.15 1zzgA1 PRO 37 HD2 -0.02 0.07 0.22 -0.04 3.68 3.90 1zzgA1 PRO 37 HD3 -0.03 0.27 0.32 -0.04 3.65 4.17 1zzgA1 GLY 38 H -0.05 0.00 0.18 -0.55 8.43 8.02 1zzgA1 GLY 38 HA2 -0.03 -0.05 0.33 -0.51 4.01 3.75 1zzgA1 GLY 38 HA3 -0.02 0.18 0.52 -0.51 4.01 4.17 1zzgA1 SER 39 H -0.10 0.23 -0.07 -0.55 8.46 7.98 1zzgA1 SER 39 HA -0.08 0.18 0.55 -0.75 4.49 4.38 1zzgA1 SER 39 HB2 -0.16 -0.01 0.05 -0.04 3.95 3.79 1zzgA1 SER 39 HB3 -0.10 0.25 0.09 -0.04 3.93 4.12 1zzgA1 MET 40 H -0.15 -0.08 -0.21 -0.55 8.47 7.48 1zzgA1 MET 40 HA -0.16 -0.02 0.32 -0.75 4.52 3.91 1zzgA1 MET 40 HB2 -0.27 0.24 -0.07 -0.04 2.15 2.02 1zzgA1 MET 40 HB3 -0.11 -0.10 0.18 -0.04 2.03 1.96 1zzgA1 MET 40 HG2 -0.03 0.18 -0.36 -0.04 2.63 2.38 1zzgA1 MET 40 HG3 0.05 0.08 -0.08 -0.04 2.56 2.57 1zzgA1 MET 40 HE3 0.04 -0.03 -0.20 -0.04 2.10 1.87 1zzgA1 LEU 41 H -0.37 0.00 -0.21 -0.55 8.37 7.24 1zzgA1 LEU 41 HA -1.00 0.24 0.83 -0.75 4.35 3.67 1zzgA1 LEU 41 HB2 -0.47 -0.07 -0.04 -0.04 1.64 1.02 1zzgA1 LEU 41 HB3 -0.84 -0.01 0.11 -0.04 1.64 0.87 1zzgA1 LEU 41 HG -0.46 0.06 -0.31 -0.04 1.64 0.89 1zzgA1 LEU 41 HD13 -0.25 0.01 -0.15 -0.04 0.93 0.50 1zzgA1 LEU 41 HD23 -0.76 0.03 -0.12 -0.04 0.89 -0.01 1zzgA1 GLY 42 H -0.29 0.54 -0.15 -0.55 8.43 7.98 1zzgA1 GLY 42 HA2 -0.26 0.06 0.30 -0.51 4.01 3.60 1zzgA1 GLY 42 HA3 -0.14 -0.04 0.03 -0.51 4.01 3.34 1zzgA1 TRP 43 H -0.39 0.21 -0.46 -0.55 7.97 6.78 1zzgA1 TRP 43 HA -0.03 0.02 0.39 -0.75 4.62 4.24 1zzgA1 TRP 43 HB2 0.05 0.01 0.08 -0.04 3.23 3.33 1zzgA1 TRP 43 HB3 0.06 0.09 0.12 -0.04 3.23 3.45 1zzgA1 TRP 43 HD1 -0.46 -0.04 0.08 -0.04 7.22 6.75 1zzgA1 TRP 43 HE1 -1.07 0.17 0.11 -0.04 10.20 9.38 1zzgA1 TRP 43 HE3 -0.28 -0.04 -0.36 -0.04 7.59 6.88 1zzgA1 TRP 43 HZ2 -0.41 0.04 -0.02 -0.04 7.44 7.01 1zzgA1 TRP 43 HZ3 -1.90 0.02 -0.13 -0.04 7.13 5.07 1zzgA1 TRP 43 HH2 -1.30 0.01 -0.08 -0.04 7.19 5.78 1zzgA1 MET 44 H -0.99 0.46 -0.37 -0.55 8.47 7.02 1zzgA1 MET 44 HA -0.27 0.11 0.48 -0.75 4.52 4.09 1zzgA1 MET 44 HB2 -0.55 0.02 0.04 -0.04 2.15 1.61 1zzgA1 MET 44 HB3 -0.27 0.01 0.04 -0.04 2.03 1.77 1zzgA1 MET 44 HG2 -2.15 -0.00 -0.01 -0.04 2.63 0.42 1zzgA1 MET 44 HG3 -2.47 -0.01 0.05 -0.04 2.56 0.09 1zzgA1 MET 44 HE3 -0.90 0.01 -0.05 -0.04 2.10 1.11 1zzgA1 ASP 45 H -0.21 0.28 -0.26 -0.55 8.40 7.67 1zzgA1 ASP 45 HA -0.05 0.18 0.67 -0.75 4.63 4.68 1zzgA1 ASP 45 HB2 -0.09 0.04 0.03 -0.04 2.71 2.66 1zzgA1 ASP 45 HB3 -0.06 -0.03 0.04 -0.04 2.70 2.61 1zzgA1 LEU 46 H 0.01 0.23 -0.20 -0.55 8.37 7.86 1zzgA1 LEU 46 HA 0.02 -0.04 0.34 -0.75 4.35 3.93 1zzgA1 LEU 46 HB2 0.10 0.14 0.00 -0.04 1.64 1.85 1zzgA1 LEU 46 HB3 0.07 0.09 -0.11 -0.04 1.64 1.64 1zzgA1 LEU 46 HG 0.07 0.11 -0.03 -0.04 1.64 1.75 1zzgA1 LEU 46 HD13 0.15 -0.01 -0.18 -0.04 0.93 0.84 1zzgA1 LEU 46 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 1zzgA1 PRO 47 HA 0.03 0.02 0.43 -0.51 4.44 4.41 1zzgA1 PRO 47 HB2 0.03 0.06 -0.11 -0.04 2.28 2.22 1zzgA1 PRO 47 HB3 0.03 0.09 0.05 -0.04 2.02 2.15 1zzgA1 PRO 47 HG2 0.12 0.12 -0.11 -0.04 2.03 2.12 1zzgA1 PRO 47 HG3 0.10 -0.05 -0.05 -0.04 2.03 1.99 1zzgA1 PRO 47 HD2 0.04 0.31 -0.44 -0.04 3.68 3.55 1zzgA1 PRO 47 HD3 0.09 0.11 -0.16 -0.04 3.65 3.65 1zzgA1 GLU 48 H 0.01 0.49 -0.45 -0.55 8.60 8.11 1zzgA1 GLU 48 HA 0.01 0.16 0.73 -0.75 4.29 4.43 1zzgA1 GLU 48 HB2 -0.01 0.11 0.09 -0.04 2.09 2.24 1zzgA1 GLU 48 HB3 -0.00 -0.07 0.16 -0.04 1.99 2.03 1zzgA1 GLU 48 HG2 0.01 -0.02 -0.15 -0.04 2.34 2.14 1zzgA1 GLU 48 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.30 1zzgA1 ASP 49 H 0.01 0.50 -0.34 -0.55 8.40 8.03 1zzgA1 ASP 49 HA 0.01 0.09 0.71 -0.75 4.63 4.69 1zzgA1 ASP 49 HB2 0.01 0.07 0.11 -0.04 2.71 2.87 1zzgA1 ASP 49 HB3 0.02 0.15 0.29 -0.04 2.70 3.12 1zzgA1 THR 50 H 0.01 0.39 0.06 -0.55 8.28 8.18 1zzgA1 THR 50 HA 0.01 0.15 0.65 -0.75 4.39 4.45 1zzgA1 THR 50 HB 0.01 -0.01 0.19 -0.04 4.32 4.46 1zzgA1 THR 50 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 1zzgA1 GLU 51 H 0.02 -0.02 -0.47 -0.55 8.60 7.58 1zzgA1 GLU 51 HA 0.02 0.25 0.87 -0.75 4.29 4.68 1zzgA1 GLU 51 HB2 0.02 0.07 -0.03 -0.04 2.09 2.11 1zzgA1 GLU 51 HB3 0.02 -0.05 0.09 -0.04 1.99 2.00 1zzgA1 GLU 51 HG2 0.03 -0.02 -0.24 -0.04 2.34 2.07 1zzgA1 GLU 51 HG3 0.02 0.05 0.01 -0.04 2.34 2.38 1zzgA1 THR 52 H 0.04 0.08 0.04 -0.55 8.28 7.89 1zzgA1 THR 52 HA 0.09 0.12 0.40 -0.75 4.39 4.25 1zzgA1 THR 52 HB 0.04 0.09 0.12 -0.04 4.32 4.53 1zzgA1 THR 52 HG23 0.09 0.01 -0.05 -0.04 1.22 1.23 1zzgA1 LEU 53 H 0.02 0.25 -0.17 -0.55 8.37 7.92 1zzgA1 LEU 53 HA -0.00 0.08 0.33 -0.75 4.35 4.00 1zzgA1 LEU 53 HB2 -0.01 -0.02 -0.00 -0.04 1.64 1.57 1zzgA1 LEU 53 HB3 0.00 0.11 0.04 -0.04 1.64 1.75 1zzgA1 LEU 53 HG 0.00 0.03 -0.40 -0.04 1.64 1.23 1zzgA1 LEU 53 HD13 -0.00 -0.01 -0.15 -0.04 0.93 0.73 1zzgA1 LEU 53 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 1zzgA1 ARG 54 H 0.03 0.18 -0.54 -0.55 8.46 7.58 1zzgA1 ARG 54 HA 0.02 0.06 0.46 -0.75 4.34 4.13 1zzgA1 ARG 54 HB2 0.03 0.18 0.11 -0.04 1.90 2.18 1zzgA1 ARG 54 HB3 0.03 0.01 0.01 -0.04 1.80 1.80 1zzgA1 ARG 54 HG2 0.01 -0.04 -0.00 -0.04 1.67 1.60 1zzgA1 ARG 54 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.58 1zzgA1 ARG 54 HD2 0.02 0.07 0.10 -0.04 3.22 3.37 1zzgA1 ARG 54 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 1zzgA1 GLU 55 H 0.08 0.38 -0.11 -0.55 8.60 8.41 1zzgA1 GLU 55 HA 0.11 0.04 0.38 -0.75 4.29 4.07 1zzgA1 GLU 55 HB2 0.10 0.00 0.11 -0.04 2.09 2.25 1zzgA1 GLU 55 HB3 0.19 0.11 0.17 -0.04 1.99 2.42 1zzgA1 GLU 55 HG2 0.26 0.02 -0.14 -0.04 2.34 2.43 1zzgA1 GLU 55 HG3 0.08 0.00 0.04 -0.04 2.34 2.42 1zzgA1 VAL 56 H 0.10 0.42 -0.27 -0.55 8.24 7.94 1zzgA1 VAL 56 HA 0.16 0.06 0.40 -0.75 4.13 3.99 1zzgA1 VAL 56 HB -0.03 0.06 0.09 -0.04 2.12 2.20 1zzgA1 VAL 56 HG13 -0.11 -0.01 -0.31 -0.04 0.97 0.50 1zzgA1 VAL 56 HG23 -0.32 0.03 -0.08 -0.04 0.95 0.54 1zzgA1 ARG 57 H 0.03 0.53 -0.12 -0.55 8.46 8.34 1zzgA1 ARG 57 HA -0.06 0.03 0.40 -0.75 4.34 3.95 1zzgA1 ARG 57 HB2 0.01 0.09 0.22 -0.04 1.90 2.17 1zzgA1 ARG 57 HB3 -0.02 -0.02 -0.01 -0.04 1.80 1.71 1zzgA1 ARG 57 HG2 -0.05 0.01 0.06 -0.04 1.67 1.65 1zzgA1 ARG 57 HG3 -0.02 0.08 0.09 -0.04 1.67 1.78 1zzgA1 ARG 57 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.13 1zzgA1 ARG 57 HD3 -0.02 0.03 0.01 -0.04 3.22 3.19 1zzgA1 ARG 58 H 0.07 0.64 -0.12 -0.55 8.46 8.49 1zzgA1 ARG 58 HA 0.02 0.01 0.39 -0.75 4.34 4.00 1zzgA1 ARG 58 HB2 0.10 0.07 0.10 -0.04 1.90 2.13 1zzgA1 ARG 58 HB3 0.06 -0.02 -0.00 -0.04 1.80 1.80 1zzgA1 ARG 58 HG2 0.04 0.17 0.05 -0.04 1.67 1.89 1zzgA1 ARG 58 HG3 0.04 -0.05 -0.02 -0.04 1.67 1.59 1zzgA1 ARG 58 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 1zzgA1 ARG 58 HD3 0.02 0.02 0.02 -0.04 3.22 3.23 1zzgA1 TYR 59 H 0.26 0.41 -0.31 -0.55 8.29 8.10 1zzgA1 TYR 59 HA 0.10 0.03 0.39 -0.75 4.56 4.31 1zzgA1 TYR 59 HB2 0.27 -0.02 0.09 -0.04 3.06 3.36 1zzgA1 TYR 59 HB3 0.31 0.10 0.14 -0.04 2.98 3.49 1zzgA1 TYR 59 HD2 0.26 -0.02 -0.08 -0.04 7.15 7.28 1zzgA1 TYR 59 HE2 0.29 0.00 -0.08 -0.04 6.85 7.02 1zzgA1 ARG 60 H -0.00 0.46 -0.16 -0.55 8.46 8.20 1zzgA1 ARG 60 HA -0.74 0.06 0.35 -0.75 4.34 3.25 1zzgA1 ARG 60 HB2 -0.45 -0.02 0.05 -0.04 1.90 1.43 1zzgA1 ARG 60 HB3 -0.31 0.06 0.12 -0.04 1.80 1.63 1zzgA1 ARG 60 HG2 -1.90 0.03 -0.09 -0.04 1.67 -0.34 1zzgA1 ARG 60 HG3 -0.77 -0.14 -0.51 -0.04 1.67 0.21 1zzgA1 ARG 60 HD2 -0.28 -0.05 -0.16 -0.04 3.22 2.70 1zzgA1 ARG 60 HD3 -0.36 0.02 -0.63 -0.04 3.22 2.21 1zzgA1 GLU 61 H -0.14 0.60 -0.08 -0.55 8.60 8.43 1zzgA1 GLU 61 HA -0.13 0.02 0.34 -0.75 4.29 3.77 1zzgA1 GLU 61 HB2 -0.05 0.09 0.12 -0.04 2.09 2.21 1zzgA1 GLU 61 HB3 -0.04 -0.06 0.01 -0.04 1.99 1.86 1zzgA1 GLU 61 HG2 -0.07 -0.04 0.03 -0.04 2.34 2.22 1zzgA1 GLU 61 HG3 -0.10 0.05 0.05 -0.04 2.34 2.30 1zzgA1 ALA 62 H -0.10 0.36 -0.50 -0.55 8.40 7.62 1zzgA1 ALA 62 HA -0.00 -0.00 0.52 -0.75 4.34 4.10 1zzgA1 ALA 62 HB3 0.00 0.00 0.12 -0.04 1.41 1.49 1zzgA1 ASN 63 H -0.18 0.51 -0.59 -0.55 8.53 7.72 1zzgA1 ASN 63 HA 0.09 0.11 0.90 -0.75 4.76 5.10 1zzgA1 ASN 63 HB2 -0.23 0.07 0.17 -0.04 2.88 2.85 1zzgA1 ASN 63 HB3 -0.71 -0.11 0.17 -0.04 2.79 2.11 1zzgA1 ASN 63 HD21 -0.25 -0.10 -0.08 -0.04 7.03 6.56 1zzgA1 ASN 63 HD22 -0.74 0.45 -0.01 -0.04 7.74 7.40 1zzgA1 PRO 64 HA -0.11 0.13 0.49 -0.51 4.44 4.44 1zzgA1 PRO 64 HB2 0.02 -0.03 0.08 -0.04 2.28 2.31 1zzgA1 PRO 64 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 1zzgA1 PRO 64 HG2 0.12 -0.01 -0.07 -0.04 2.03 2.03 1zzgA1 PRO 64 HG3 0.05 0.00 0.02 -0.04 2.03 2.06 1zzgA1 PRO 64 HD2 0.15 0.16 -0.15 -0.04 3.68 3.80 1zzgA1 PRO 64 HD3 -0.01 0.40 -0.20 -0.04 3.65 3.80 1zzgA1 TRP 65 H -0.27 0.07 -0.52 -0.55 7.97 6.69 1zzgA1 TRP 65 HA 0.03 0.09 0.52 -0.75 4.62 4.51 1zzgA1 TRP 65 HB2 0.02 0.04 0.07 -0.04 3.23 3.32 1zzgA1 TRP 65 HB3 0.01 -0.06 0.04 -0.04 3.23 3.18 1zzgA1 TRP 65 HD1 -0.02 -0.01 0.03 -0.04 7.22 7.18 1zzgA1 TRP 65 HE1 -0.09 0.05 0.05 -0.04 10.20 10.18 1zzgA1 TRP 65 HE3 0.03 -0.03 -0.33 -0.04 7.59 7.22 1zzgA1 TRP 65 HZ2 -0.25 0.11 -0.05 -0.04 7.44 7.21 1zzgA1 TRP 65 HZ3 0.03 -0.03 -0.56 -0.04 7.13 6.53 1zzgA1 TRP 65 HH2 -0.45 0.03 -0.09 -0.04 7.19 6.64 1zzgA1 VAL 66 H -0.77 0.27 -0.26 -0.55 8.24 6.92 1zzgA1 VAL 66 HA -0.26 0.09 0.41 -0.75 4.13 3.61 1zzgA1 VAL 66 HB -0.28 0.06 0.08 -0.04 2.12 1.94 1zzgA1 VAL 66 HG13 -0.36 -0.01 -0.28 -0.04 0.97 0.27 1zzgA1 VAL 66 HG23 -1.58 -0.00 -0.06 -0.04 0.95 -0.74 1zzgA1 GLU 67 H 0.05 0.51 0.44 -0.55 8.60 9.05 1zzgA1 GLU 67 HA 0.00 0.17 0.89 -0.75 4.29 4.60 1zzgA1 GLU 67 HB2 0.11 0.03 0.19 -0.04 2.09 2.37 1zzgA1 GLU 67 HB3 0.07 -0.09 0.09 -0.04 1.99 2.01 1zzgA1 GLU 67 HG2 0.05 0.01 0.01 -0.04 2.34 2.37 1zzgA1 GLU 67 HG3 0.09 0.15 -0.14 -0.04 2.34 2.40 1zzgA1 ASP 68 H 0.02 0.46 0.37 -0.55 8.40 8.71 1zzgA1 ASP 68 HA -0.04 0.31 1.01 -0.75 4.63 5.15 1zzgA1 ASP 68 HB2 0.15 0.01 0.06 -0.04 2.71 2.88 1zzgA1 ASP 68 HB3 0.24 -0.03 -0.05 -0.04 2.70 2.81 1zzgA1 PHE 69 H -0.28 0.74 0.23 -0.55 8.34 8.47 1zzgA1 PHE 69 HA -0.31 0.26 0.95 -0.75 4.62 4.76 1zzgA1 PHE 69 HB2 -0.86 0.04 -0.14 -0.04 3.15 2.15 1zzgA1 PHE 69 HB3 -1.33 -0.09 0.07 -0.04 3.06 1.67 1zzgA1 PHE 69 HD2 -0.48 -0.03 -0.26 -0.04 7.28 6.47 1zzgA1 PHE 69 HE2 -0.13 -0.01 -0.19 -0.04 7.38 7.00 1zzgA1 PHE 69 HZ 0.06 -0.04 -0.22 -0.04 7.32 7.08 1zzgA1 VAL 70 H -0.34 0.80 0.30 -0.55 8.24 8.45 1zzgA1 VAL 70 HA -0.08 0.18 0.98 -0.75 4.13 4.47 1zzgA1 VAL 70 HB -0.37 0.02 0.16 -0.04 2.12 1.89 1zzgA1 VAL 70 HG13 -0.67 -0.03 -0.22 -0.04 0.97 0.01 1zzgA1 VAL 70 HG23 -0.09 0.00 -0.16 -0.04 0.95 0.67 1zzgA1 LEU 71 H -0.10 0.59 0.32 -0.55 8.37 8.63 1zzgA1 LEU 71 HA 0.01 0.23 0.92 -0.75 4.35 4.76 1zzgA1 LEU 71 HB2 0.28 0.01 0.02 -0.04 1.64 1.91 1zzgA1 LEU 71 HB3 0.11 -0.11 0.17 -0.04 1.64 1.77 1zzgA1 LEU 71 HG 0.29 0.05 -0.02 -0.04 1.64 1.92 1zzgA1 LEU 71 HD13 0.29 -0.01 -0.03 -0.04 0.93 1.14 1zzgA1 LEU 71 HD23 0.15 0.01 -0.31 -0.04 0.89 0.70 1zzgA1 ILE 72 H -0.05 0.62 0.26 -0.55 8.25 8.53 1zzgA1 ILE 72 HA -0.04 0.08 0.89 -0.75 4.18 4.35 1zzgA1 ILE 72 HB -0.04 -0.05 0.21 -0.04 1.89 1.98 1zzgA1 ILE 72 HG12 -0.26 -0.02 -0.14 -0.04 1.49 1.02 1zzgA1 ILE 72 HG13 -0.25 0.09 -0.13 -0.04 1.21 0.89 1zzgA1 ILE 72 HG23 -0.03 -0.03 -0.01 -0.04 0.93 0.82 1zzgA1 ILE 72 HD13 -0.19 -0.01 -0.23 -0.04 0.88 0.41 1zzgA1 GLY 73 H 0.05 0.52 0.15 -0.55 8.43 8.61 1zzgA1 GLY 73 HA2 0.05 0.03 0.54 -0.51 4.01 4.12 1zzgA1 GLY 73 HA3 0.08 0.14 0.24 -0.51 4.01 3.95 1zzgA1 ILE 74 H 0.05 0.19 0.15 -0.55 8.25 8.09 1zzgA1 ILE 74 HA 0.06 0.24 0.83 -0.75 4.18 4.55 1zzgA1 ILE 74 HB 0.03 0.08 -0.30 -0.04 1.89 1.66 1zzgA1 ILE 74 HG12 0.03 -0.06 0.03 -0.04 1.49 1.45 1zzgA1 ILE 74 HG13 0.05 0.13 0.14 -0.04 1.21 1.49 1zzgA1 ILE 74 HG23 0.03 -0.03 -0.10 -0.04 0.93 0.79 1zzgA1 ILE 74 HD13 0.04 -0.00 -0.14 -0.04 0.88 0.73 1zzgA1 GLY 75 H 0.03 0.27 0.14 -0.55 8.43 8.32 1zzgA1 GLY 75 HA2 0.01 0.16 0.38 -0.51 4.01 4.04 1zzgA1 GLY 75 HA3 0.01 0.05 0.46 -0.51 4.01 4.02 1zzgA1 GLY 76 H 0.02 0.16 0.21 -0.55 8.43 8.27 1zzgA1 GLY 76 HA2 0.04 0.09 0.27 -0.51 4.01 3.90 1zzgA1 GLY 76 HA3 0.04 -0.06 0.01 -0.51 4.01 3.49 1zzgA1 SER 77 H 0.06 0.38 -0.45 -0.55 8.46 7.91 1zzgA1 SER 77 HA 0.09 0.19 0.53 -0.75 4.49 4.55 1zzgA1 SER 77 HB2 0.07 -0.13 0.04 -0.04 3.95 3.89 1zzgA1 SER 77 HB3 0.08 0.12 0.00 -0.04 3.93 4.10 1zzgA1 ALA 78 H 0.07 0.28 -0.62 -0.55 8.40 7.58 1zzgA1 ALA 78 HA 0.12 0.29 0.76 -0.75 4.34 4.76 1zzgA1 ALA 78 HB3 0.08 0.02 -0.30 -0.04 1.41 1.16 1zzgA1 LEU 79 H 0.07 0.53 0.09 -0.55 8.37 8.51 1zzgA1 LEU 79 HA 0.02 0.07 0.35 -0.75 4.35 4.03 1zzgA1 LEU 79 HB2 0.16 0.01 0.06 -0.04 1.64 1.83 1zzgA1 LEU 79 HB3 0.21 -0.00 -0.07 -0.04 1.64 1.74 1zzgA1 LEU 79 HG 0.04 -0.03 0.08 -0.04 1.64 1.69 1zzgA1 LEU 79 HD13 -0.02 0.03 -0.08 -0.04 0.93 0.83 1zzgA1 LEU 79 HD23 0.04 0.00 -0.07 -0.04 0.89 0.82 1zzgA1 GLY 80 H 0.19 0.16 -0.20 -0.55 8.43 8.03 1zzgA1 GLY 80 HA2 -0.20 0.04 0.34 -0.51 4.01 3.67 1zzgA1 GLY 80 HA3 0.04 0.04 0.17 -0.51 4.01 3.75 1zzgA1 PRO 81 HA -0.06 0.04 0.36 -0.51 4.44 4.28 1zzgA1 PRO 81 HB2 0.14 0.07 -0.02 -0.04 2.28 2.43 1zzgA1 PRO 81 HB3 0.08 0.06 -0.00 -0.04 2.02 2.12 1zzgA1 PRO 81 HG2 0.11 0.19 -0.23 -0.04 2.03 2.06 1zzgA1 PRO 81 HG3 0.05 0.20 -0.28 -0.04 2.03 1.95 1zzgA1 PRO 81 HD2 0.06 -0.11 -0.75 -0.04 3.68 2.84 1zzgA1 PRO 81 HD3 0.06 0.04 -0.27 -0.04 3.65 3.44 1zzgA1 LYS 82 H -0.18 0.66 -0.20 -0.55 8.42 8.15 1zzgA1 LYS 82 HA -0.53 0.02 0.30 -0.75 4.32 3.35 1zzgA1 LYS 82 HB2 -0.27 0.07 0.10 -0.04 1.87 1.73 1zzgA1 LYS 82 HB3 -0.57 -0.05 -0.09 -0.04 1.79 1.04 1zzgA1 LYS 82 HG2 -1.70 -0.01 -0.03 -0.04 1.46 -0.32 1zzgA1 LYS 82 HG3 -0.84 0.09 -0.04 -0.04 1.46 0.63 1zzgA1 LYS 82 HD2 -0.23 -0.05 -0.08 -0.04 1.69 1.30 1zzgA1 LYS 82 HD3 -0.48 -0.00 -0.04 -0.04 1.68 1.11 1zzgA1 LYS 82 HE2 -0.48 0.01 -0.02 -0.04 2.99 2.46 1zzgA1 LYS 82 HE3 -0.23 -0.03 -0.05 -0.04 2.99 2.64 1zzgA1 ALA 83 H -0.11 0.63 -0.18 -0.55 8.40 8.20 1zzgA1 ALA 83 HA -0.01 -0.13 0.23 -0.75 4.34 3.68 1zzgA1 ALA 83 HB3 -0.11 0.03 -0.06 -0.04 1.41 1.24 1zzgA1 LEU 84 H -0.15 0.53 -0.23 -0.55 8.37 7.97 1zzgA1 LEU 84 HA -0.10 0.01 0.43 -0.75 4.35 3.93 1zzgA1 LEU 84 HB2 -0.09 0.12 0.07 -0.04 1.64 1.70 1zzgA1 LEU 84 HB3 0.05 -0.05 -0.10 -0.04 1.64 1.49 1zzgA1 LEU 84 HG -0.18 0.04 -0.06 -0.04 1.64 1.39 1zzgA1 LEU 84 HD13 -0.08 -0.02 -0.18 -0.04 0.93 0.60 1zzgA1 LEU 84 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.73 1zzgA1 GLU 85 H -0.18 0.78 0.02 -0.55 8.60 8.66 1zzgA1 GLU 85 HA -0.20 0.01 0.30 -0.75 4.29 3.65 1zzgA1 GLU 85 HB2 -0.47 -0.01 -0.02 -0.04 2.09 1.55 1zzgA1 GLU 85 HB3 -0.28 0.04 0.01 -0.04 1.99 1.72 1zzgA1 GLU 85 HG2 -0.66 -0.03 -0.03 -0.04 2.34 1.57 1zzgA1 GLU 85 HG3 -2.23 0.01 -0.12 -0.04 2.34 -0.04 1zzgA1 ALA 86 H -0.19 0.50 -0.22 -0.55 8.40 7.94 1zzgA1 ALA 86 HA -0.08 0.03 0.43 -0.75 4.34 3.96 1zzgA1 ALA 86 HB3 -0.04 -0.01 0.10 -0.04 1.41 1.42 1zzgA1 ALA 87 H -0.30 0.19 -0.40 -0.55 8.40 7.34 1zzgA1 ALA 87 HA -0.30 0.04 0.69 -0.75 4.34 4.02 1zzgA1 ALA 87 HB3 -0.85 -0.02 -0.03 -0.04 1.41 0.46 1zzgA1 PHE 88 H -0.20 0.39 -0.15 -0.55 8.34 7.83 1zzgA1 PHE 88 HA -0.02 0.23 0.96 -0.75 4.62 5.04 1zzgA1 PHE 88 HB2 -0.06 0.04 -0.00 -0.04 3.15 3.08 1zzgA1 PHE 88 HB3 -0.03 -0.10 0.12 -0.04 3.06 3.01 1zzgA1 PHE 88 HD2 -0.04 0.10 -0.09 -0.04 7.28 7.21 1zzgA1 PHE 88 HE2 -0.03 0.01 -0.30 -0.04 7.38 7.02 1zzgA1 PHE 88 HZ -0.01 -0.02 -0.46 -0.04 7.32 6.79 1zzgA1 ASN 89 H -0.02 0.27 -0.12 -0.55 8.53 8.13 1zzgA1 ASN 89 HA 0.04 0.04 0.64 -0.75 4.76 4.73 1zzgA1 ASN 89 HB2 -0.03 0.22 0.18 -0.04 2.88 3.21 1zzgA1 ASN 89 HB3 0.03 -0.03 0.17 -0.04 2.79 2.92 1zzgA1 ASN 89 HD21 0.36 0.44 0.03 -0.04 7.03 7.82 1zzgA1 ASN 89 HD22 0.15 -0.07 0.00 -0.04 7.74 7.78 1zzgA1 GLU 90 H 0.06 0.81 0.46 -0.55 8.60 9.39 1zzgA1 GLU 90 HA 0.05 0.13 0.89 -0.75 4.29 4.61 1zzgA1 GLU 90 HB2 0.03 0.12 0.13 -0.04 2.09 2.33 1zzgA1 GLU 90 HB3 0.03 -0.09 0.08 -0.04 1.99 1.97 1zzgA1 GLU 90 HG2 0.07 0.22 -0.15 -0.04 2.34 2.44 1zzgA1 GLU 90 HG3 0.03 -0.04 0.01 -0.04 2.34 2.30 1zzgA1 SER 91 H 0.07 0.35 0.16 -0.55 8.46 8.48 1zzgA1 SER 91 HA 0.03 0.11 0.51 -0.75 4.49 4.39 1zzgA1 SER 91 HB2 0.04 0.05 0.06 -0.04 3.95 4.05 1zzgA1 SER 91 HB3 0.04 -0.02 -0.17 -0.04 3.93 3.74 1zzgA1 GLY 92 H 0.08 0.07 -0.18 -0.55 8.43 7.85 1zzgA1 GLY 92 HA2 0.06 -0.02 0.22 -0.51 4.01 3.76 1zzgA1 GLY 92 HA3 0.05 0.16 0.62 -0.51 4.01 4.32 1zzgA1 VAL 93 H 0.08 -0.03 -0.31 -0.55 8.24 7.44 1zzgA1 VAL 93 HA -0.02 0.17 0.44 -0.75 4.13 3.97 1zzgA1 VAL 93 HB 0.06 -0.09 -0.06 -0.04 2.12 2.00 1zzgA1 VAL 93 HG13 -0.41 -0.04 -0.48 -0.04 0.97 0.00 1zzgA1 VAL 93 HG23 0.05 0.04 -0.01 -0.04 0.95 0.98 1zzgA1 ARG 94 H -0.08 0.72 0.36 -0.55 8.46 8.90 1zzgA1 ARG 94 HA -0.02 0.07 0.71 -0.75 4.34 4.35 1zzgA1 ARG 94 HB2 0.03 0.00 0.24 -0.04 1.90 2.12 1zzgA1 ARG 94 HB3 -0.11 -0.05 0.00 -0.04 1.80 1.60 1zzgA1 ARG 94 HG2 0.04 -0.03 0.01 -0.04 1.67 1.64 1zzgA1 ARG 94 HG3 0.03 0.17 0.11 -0.04 1.67 1.94 1zzgA1 ARG 94 HD2 0.13 -0.06 -0.00 -0.04 3.22 3.24 1zzgA1 ARG 94 HD3 0.07 -0.03 0.02 -0.04 3.22 3.24 1zzgA1 PHE 95 H 0.07 0.16 0.16 -0.55 8.34 8.18 1zzgA1 PHE 95 HA -0.25 0.30 0.97 -0.75 4.62 4.89 1zzgA1 PHE 95 HB2 -0.08 -0.03 0.06 -0.04 3.15 3.05 1zzgA1 PHE 95 HB3 -0.52 -0.05 -0.07 -0.04 3.06 2.39 1zzgA1 PHE 95 HD2 -0.19 0.05 -0.10 -0.04 7.28 6.99 1zzgA1 PHE 95 HE2 -0.74 -0.04 -0.13 -0.04 7.38 6.43 1zzgA1 PHE 95 HZ -0.22 0.09 -0.21 -0.04 7.32 6.95 1zzgA1 HIS 96 H -0.20 0.71 0.37 -0.55 8.41 8.74 1zzgA1 HIS 96 HA 0.03 0.10 0.81 -0.75 4.63 4.82 1zzgA1 HIS 96 HB2 -0.09 -0.04 0.04 -0.04 3.26 3.12 1zzgA1 HIS 96 HB3 0.00 -0.02 -0.05 -0.04 3.20 3.09 1zzgA1 HIS 96 HD2 -0.06 -0.01 -0.30 -0.04 6.97 6.56 1zzgA1 HIS 96 HE1 0.04 0.00 -0.13 -0.04 7.75 7.61 1zzgA1 TYR 97 H 0.27 0.19 0.10 -0.55 8.29 8.29 1zzgA1 TYR 97 HA 0.08 0.32 1.10 -0.75 4.56 5.31 1zzgA1 TYR 97 HB2 0.07 -0.03 0.14 -0.04 3.06 3.20 1zzgA1 TYR 97 HB3 0.06 0.00 -0.01 -0.04 2.98 2.99 1zzgA1 TYR 97 HD2 0.04 0.03 -0.06 -0.04 7.15 7.12 1zzgA1 TYR 97 HE2 -0.03 0.03 -0.16 -0.04 6.85 6.65 1zzgA1 LEU 98 H 0.03 0.71 0.21 -0.55 8.37 8.78 1zzgA1 LEU 98 HA -0.10 0.10 0.77 -0.75 4.35 4.37 1zzgA1 LEU 98 HB2 -0.10 0.07 0.08 -0.04 1.64 1.64 1zzgA1 LEU 98 HB3 -0.09 -0.07 0.25 -0.04 1.64 1.69 1zzgA1 LEU 98 HG -0.22 0.01 0.02 -0.04 1.64 1.41 1zzgA1 LEU 98 HD13 0.01 0.01 -0.20 -0.04 0.93 0.71 1zzgA1 LEU 98 HD23 0.05 -0.00 -0.00 -0.04 0.89 0.89 1zzgA1 ASP 99 H 0.15 0.36 -0.14 -0.55 8.40 8.23 1zzgA1 ASP 99 HA 0.05 0.21 0.73 -0.75 4.63 4.87 1zzgA1 ASP 99 HB2 0.08 -0.18 0.25 -0.04 2.71 2.82 1zzgA1 ASP 99 HB3 0.11 0.10 0.04 -0.04 2.70 2.92 1zzgA1 HIS 100 H -0.22 0.38 -0.25 -0.55 8.41 7.77 1zzgA1 HIS 100 HA 0.03 0.07 0.46 -0.75 4.63 4.44 1zzgA1 HIS 100 HB2 0.03 -0.09 0.15 -0.04 3.26 3.31 1zzgA1 HIS 100 HB3 0.04 0.18 -0.20 -0.04 3.20 3.17 1zzgA1 HIS 100 HD2 0.07 0.02 -0.04 -0.04 6.97 6.97 1zzgA1 HIS 100 HE1 0.03 0.10 -0.08 -0.04 7.75 7.76 1zzgA1 VAL 101 H 0.17 0.13 0.10 -0.55 8.24 8.09 1zzgA1 VAL 101 HA -0.04 0.28 0.84 -0.75 4.13 4.45 1zzgA1 VAL 101 HB 0.02 0.06 0.14 -0.04 2.12 2.29 1zzgA1 VAL 101 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 1zzgA1 VAL 101 HG23 0.04 -0.01 -0.06 -0.04 0.95 0.88 1zzgA1 GLU 102 H 0.56 0.03 -0.01 -0.55 8.60 8.64 1zzgA1 GLU 102 HA 0.08 0.15 0.53 -0.75 4.29 4.30 1zzgA1 GLU 102 HB2 0.04 -0.00 0.12 -0.04 2.09 2.21 1zzgA1 GLU 102 HB3 0.00 -0.02 0.11 -0.04 1.99 2.05 1zzgA1 GLU 102 HG2 0.01 -0.12 -0.10 -0.04 2.34 2.09 1zzgA1 GLU 102 HG3 0.02 0.06 0.07 -0.04 2.34 2.45 1zzgA1 PRO 103 HA 0.03 0.08 0.39 -0.51 4.44 4.43 1zzgA1 PRO 103 HB2 0.00 0.04 -0.01 -0.04 2.28 2.28 1zzgA1 PRO 103 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 1zzgA1 PRO 103 HG2 0.01 -0.06 0.13 -0.04 2.03 2.07 1zzgA1 PRO 103 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1zzgA1 PRO 103 HD2 0.03 0.03 0.27 -0.04 3.68 3.97 1zzgA1 PRO 103 HD3 0.03 0.27 0.29 -0.04 3.65 4.20 1zzgA1 GLU 104 H 0.02 0.12 -0.07 -0.55 8.60 8.12 1zzgA1 GLU 104 HA -0.00 0.08 0.34 -0.75 4.29 3.96 1zzgA1 GLU 104 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 1zzgA1 GLU 104 HB3 -0.00 0.04 -0.02 -0.04 1.99 1.97 1zzgA1 GLU 104 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 1zzgA1 GLU 104 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 1zzgA1 PRO 105 HA 0.02 0.09 0.41 -0.51 4.44 4.45 1zzgA1 PRO 105 HB2 0.16 0.06 -0.03 -0.04 2.28 2.43 1zzgA1 PRO 105 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 1zzgA1 PRO 105 HG2 -0.16 0.01 0.01 -0.04 2.03 1.85 1zzgA1 PRO 105 HG3 -0.04 0.06 0.01 -0.04 2.03 2.01 1zzgA1 PRO 105 HD2 0.06 0.34 -0.26 -0.04 3.68 3.78 1zzgA1 PRO 105 HD3 0.00 0.01 0.02 -0.04 3.65 3.64 1zzgA1 ILE 106 H 0.11 0.31 -0.33 -0.55 8.25 7.79 1zzgA1 ILE 106 HA 0.04 0.05 0.43 -0.75 4.18 3.94 1zzgA1 ILE 106 HB 0.01 0.13 0.06 -0.04 1.89 2.05 1zzgA1 ILE 106 HG12 0.03 -0.02 -0.05 -0.04 1.49 1.41 1zzgA1 ILE 106 HG13 0.20 -0.04 -0.08 -0.04 1.21 1.24 1zzgA1 ILE 106 HG23 -0.08 -0.00 -0.14 -0.04 0.93 0.67 1zzgA1 ILE 106 HD13 -0.07 0.02 -0.16 -0.04 0.88 0.63 1zzgA1 LEU 107 H -0.03 0.55 -0.07 -0.55 8.37 8.28 1zzgA1 LEU 107 HA -0.13 0.03 0.36 -0.75 4.35 3.86 1zzgA1 LEU 107 HB2 -0.03 0.17 0.12 -0.04 1.64 1.86 1zzgA1 LEU 107 HB3 -0.03 0.04 -0.01 -0.04 1.64 1.60 1zzgA1 LEU 107 HG -0.03 0.01 -0.02 -0.04 1.64 1.55 1zzgA1 LEU 107 HD13 -0.06 -0.00 -0.01 -0.04 0.93 0.81 1zzgA1 LEU 107 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.75 1zzgA1 ARG 108 H -0.03 0.45 -0.30 -0.55 8.46 8.03 1zzgA1 ARG 108 HA -0.03 0.03 0.36 -0.75 4.34 3.95 1zzgA1 ARG 108 HB2 -0.01 0.04 0.09 -0.04 1.90 1.98 1zzgA1 ARG 108 HB3 -0.01 0.14 0.09 -0.04 1.80 1.98 1zzgA1 ARG 108 HG2 -0.01 0.01 -0.11 -0.04 1.67 1.51 1zzgA1 ARG 108 HG3 -0.00 -0.02 -0.00 -0.04 1.67 1.60 1zzgA1 ARG 108 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 1zzgA1 ARG 108 HD3 0.02 0.01 -0.04 -0.04 3.22 3.16 1zzgA1 LEU 109 H -0.07 0.39 -0.21 -0.55 8.37 7.93 1zzgA1 LEU 109 HA -0.14 0.01 0.40 -0.75 4.35 3.87 1zzgA1 LEU 109 HB2 -0.09 0.15 0.15 -0.04 1.64 1.81 1zzgA1 LEU 109 HB3 -0.12 -0.03 -0.05 -0.04 1.64 1.40 1zzgA1 LEU 109 HG -0.01 0.17 0.05 -0.04 1.64 1.81 1zzgA1 LEU 109 HD13 0.06 -0.03 -0.11 -0.04 0.93 0.81 1zzgA1 LEU 109 HD23 -0.25 -0.01 -0.06 -0.04 0.89 0.53 1zzgA1 LEU 110 H -0.32 0.53 -0.12 -0.55 8.37 7.91 1zzgA1 LEU 110 HA -1.11 0.02 0.35 -0.75 4.35 2.85 1zzgA1 LEU 110 HB2 -0.27 0.08 0.09 -0.04 1.64 1.50 1zzgA1 LEU 110 HB3 -0.38 -0.02 0.02 -0.04 1.64 1.22 1zzgA1 LEU 110 HG -0.65 0.20 -0.01 -0.04 1.64 1.15 1zzgA1 LEU 110 HD13 -0.32 -0.03 -0.09 -0.04 0.93 0.45 1zzgA1 LEU 110 HD23 -1.92 -0.02 -0.07 -0.04 0.89 -1.15 1zzgA1 ARG 111 H -0.09 0.30 -0.50 -0.55 8.46 7.62 1zzgA1 ARG 111 HA 0.06 0.13 0.72 -0.75 4.34 4.49 1zzgA1 ARG 111 HB2 -0.02 0.06 0.10 -0.04 1.90 2.00 1zzgA1 ARG 111 HB3 0.01 -0.08 0.07 -0.04 1.80 1.76 1zzgA1 ARG 111 HG2 0.02 -0.04 -0.02 -0.04 1.67 1.59 1zzgA1 ARG 111 HG3 -0.01 0.01 -0.07 -0.04 1.67 1.56 1zzgA1 ARG 111 HD2 -0.02 0.02 -0.13 -0.04 3.22 3.05 1zzgA1 ARG 111 HD3 0.00 -0.05 -0.04 -0.04 3.22 3.09 1zzgA1 THR 112 H -0.03 0.25 -0.12 -0.55 8.28 7.83 1zzgA1 THR 112 HA 0.03 0.20 1.04 -0.75 4.39 4.90 1zzgA1 THR 112 HB 0.02 -0.08 0.03 -0.04 4.32 4.25 1zzgA1 THR 112 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.08 1zzgA1 LEU 113 H 0.03 0.51 0.07 -0.55 8.37 8.43 1zzgA1 LEU 113 HA 0.09 0.05 0.58 -0.75 4.35 4.31 1zzgA1 LEU 113 HB2 0.15 0.09 -0.02 -0.04 1.64 1.81 1zzgA1 LEU 113 HB3 0.26 -0.01 -0.15 -0.04 1.64 1.70 1zzgA1 LEU 113 HG -0.19 0.01 0.03 -0.04 1.64 1.45 1zzgA1 LEU 113 HD13 -0.14 -0.02 -0.15 -0.04 0.93 0.58 1zzgA1 LEU 113 HD23 -0.24 -0.00 -0.11 -0.04 0.89 0.50 1zzgA1 ASP 114 H 0.16 0.13 0.08 -0.55 8.40 8.22 1zzgA1 ASP 114 HA 0.06 0.22 0.67 -0.75 4.63 4.83 1zzgA1 ASP 114 HB2 0.07 0.08 0.07 -0.04 2.71 2.89 1zzgA1 ASP 114 HB3 0.11 -0.05 0.16 -0.04 2.70 2.89 1zzgA1 PRO 115 HA -0.09 0.06 0.32 -0.51 4.44 4.23 1zzgA1 PRO 115 HB2 -0.38 0.03 -0.01 -0.04 2.28 1.88 1zzgA1 PRO 115 HB3 -0.79 0.04 -0.00 -0.04 2.02 1.23 1zzgA1 PRO 115 HG2 -0.84 0.04 0.07 -0.04 2.03 1.26 1zzgA1 PRO 115 HG3 -1.68 0.07 0.02 -0.04 2.03 0.39 1zzgA1 PRO 115 HD2 -0.21 0.03 0.20 -0.04 3.68 3.66 1zzgA1 PRO 115 HD3 -0.05 0.48 0.29 -0.04 3.65 4.33 1zzgA1 ARG 116 H -0.07 0.09 -0.25 -0.55 8.46 7.67 1zzgA1 ARG 116 HA -0.09 0.12 0.36 -0.75 4.34 3.97 1zzgA1 ARG 116 HB2 0.02 -0.03 -0.03 -0.04 1.90 1.83 1zzgA1 ARG 116 HB3 -0.02 0.02 0.07 -0.04 1.80 1.83 1zzgA1 ARG 116 HG2 -0.12 0.06 0.02 -0.04 1.67 1.59 1zzgA1 ARG 116 HG3 -0.08 -0.03 0.04 -0.04 1.67 1.56 1zzgA1 ARG 116 HD2 -0.06 0.00 0.03 -0.04 3.22 3.15 1zzgA1 ARG 116 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 1zzgA1 LYS 117 H 0.19 0.40 -0.41 -0.55 8.42 8.05 1zzgA1 LYS 117 HA 0.51 0.31 0.87 -0.75 4.32 5.25 1zzgA1 LYS 117 HB2 0.18 0.00 0.10 -0.04 1.87 2.11 1zzgA1 LYS 117 HB3 0.19 -0.11 0.26 -0.04 1.79 2.09 1zzgA1 LYS 117 HG2 0.18 0.13 -0.01 -0.04 1.46 1.72 1zzgA1 LYS 117 HG3 0.14 -0.11 -0.15 -0.04 1.46 1.29 1zzgA1 LYS 117 HD2 0.10 -0.05 0.02 -0.04 1.69 1.72 1zzgA1 LYS 117 HD3 0.11 -0.01 0.04 -0.04 1.68 1.78 1zzgA1 LYS 117 HE2 0.10 0.06 0.00 -0.04 2.99 3.10 1zzgA1 LYS 117 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.98 1zzgA1 THR 118 H 0.43 0.47 -0.17 -0.55 8.28 8.46 1zzgA1 THR 118 HA 0.22 0.22 1.15 -0.75 4.39 5.21 1zzgA1 THR 118 HB 0.50 0.05 0.06 -0.04 4.32 4.89 1zzgA1 THR 118 HG23 0.27 -0.03 -0.25 -0.04 1.22 1.18 1zzgA1 LEU 119 H -0.05 0.63 0.42 -0.55 8.37 8.83 1zzgA1 LEU 119 HA 0.21 0.28 0.99 -0.75 4.35 5.07 1zzgA1 LEU 119 HB2 -0.46 0.04 -0.01 -0.04 1.64 1.17 1zzgA1 LEU 119 HB3 -0.56 -0.08 0.14 -0.04 1.64 1.09 1zzgA1 LEU 119 HG -0.45 -0.07 -0.42 -0.04 1.64 0.66 1zzgA1 LEU 119 HD13 0.13 0.05 -0.10 -0.04 0.93 0.96 1zzgA1 LEU 119 HD23 -0.53 -0.02 -0.12 -0.04 0.89 0.18 1zzgA1 VAL 120 H 0.07 1.02 0.37 -0.55 8.24 9.16 1zzgA1 VAL 120 HA -0.28 0.16 1.06 -0.75 4.13 4.32 1zzgA1 VAL 120 HB 0.11 0.05 0.21 -0.04 2.12 2.45 1zzgA1 VAL 120 HG13 -0.15 -0.04 -0.11 -0.04 0.97 0.64 1zzgA1 VAL 120 HG23 0.14 0.01 -0.11 -0.04 0.95 0.94 1zzgA1 ASN 121 H -0.30 0.69 0.31 -0.55 8.53 8.68 1zzgA1 ASN 121 HA -0.03 0.44 1.03 -0.75 4.76 5.45 1zzgA1 ASN 121 HB2 -0.39 0.03 -0.18 -0.04 2.88 2.30 1zzgA1 ASN 121 HB3 -0.09 -0.07 0.09 -0.04 2.79 2.67 1zzgA1 ASN 121 HD21 0.16 -0.14 -0.38 -0.04 7.03 6.63 1zzgA1 ASN 121 HD22 0.09 0.44 -0.08 -0.04 7.74 8.15 1zzgA1 ALA 122 H 0.06 0.52 0.23 -0.55 8.40 8.66 1zzgA1 ALA 122 HA 0.02 0.15 0.84 -0.75 4.34 4.60 1zzgA1 ALA 122 HB3 0.07 -0.01 0.07 -0.04 1.41 1.50 1zzgA1 VAL 123 H 0.06 0.72 0.36 -0.55 8.24 8.83 1zzgA1 VAL 123 HA 0.09 0.33 1.14 -0.75 4.13 4.94 1zzgA1 VAL 123 HB 0.09 -0.03 0.11 -0.04 2.12 2.26 1zzgA1 VAL 123 HG13 0.10 -0.04 -0.10 -0.04 0.97 0.89 1zzgA1 VAL 123 HG23 0.13 0.07 -0.24 -0.04 0.95 0.87 1zzgA1 SER 124 H 0.07 0.76 0.28 -0.55 8.46 9.03 1zzgA1 SER 124 HA 0.06 -0.02 0.60 -0.75 4.49 4.37 1zzgA1 SER 124 HB2 0.04 0.22 -0.07 -0.04 3.95 4.11 1zzgA1 SER 124 HB3 0.05 0.12 -0.03 -0.04 3.93 4.02 1zzgA1 LYS 125 H 0.06 0.11 0.16 -0.55 8.42 8.20 1zzgA1 LYS 125 HA 0.06 0.14 0.49 -0.75 4.32 4.26 1zzgA1 LYS 125 HB2 0.07 0.05 0.10 -0.04 1.87 2.04 1zzgA1 LYS 125 HB3 0.05 -0.14 0.20 -0.04 1.79 1.87 1zzgA1 LYS 125 HG2 0.05 -0.01 -0.21 -0.04 1.46 1.25 1zzgA1 LYS 125 HG3 0.06 0.10 -0.00 -0.04 1.46 1.57 1zzgA1 LYS 125 HD2 0.08 0.09 0.04 -0.04 1.69 1.85 1zzgA1 LYS 125 HD3 0.06 -0.15 0.05 -0.04 1.68 1.60 1zzgA1 LYS 125 HE2 0.06 -0.06 -0.12 -0.04 2.99 2.83 1zzgA1 LYS 125 HE3 0.04 -0.08 -0.02 -0.04 2.99 2.89 1zzgA1 SER 126 H 0.04 0.01 0.08 -0.55 8.46 8.05 1zzgA1 SER 126 HA 0.04 0.20 0.46 -0.75 4.49 4.43 1zzgA1 SER 126 HB2 0.03 0.12 0.08 -0.04 3.95 4.14 1zzgA1 SER 126 HB3 0.03 0.06 0.12 -0.04 3.93 4.11 1zzgA1 GLY 127 H 0.04 -0.08 -0.44 -0.55 8.43 7.40 1zzgA1 GLY 127 HA2 0.05 0.14 0.23 -0.51 4.01 3.91 1zzgA1 GLY 127 HA3 0.05 0.07 0.49 -0.51 4.01 4.11 1zzgA1 SER 128 H 0.03 -0.07 -0.43 -0.55 8.46 7.44 1zzgA1 SER 128 HA 0.01 0.33 0.91 -0.75 4.49 4.99 1zzgA1 SER 128 HB2 0.01 0.06 0.10 -0.04 3.95 4.08 1zzgA1 SER 128 HB3 0.02 0.07 -0.10 -0.04 3.93 3.87 1zzgA1 THR 129 H 0.02 -0.04 -0.09 -0.55 8.28 7.63 1zzgA1 THR 129 HA 0.02 0.07 0.41 -0.75 4.39 4.14 1zzgA1 THR 129 HB 0.02 0.04 0.12 -0.04 4.32 4.45 1zzgA1 THR 129 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.11 1zzgA1 ALA 130 H 0.01 0.16 0.22 -0.55 8.40 8.24 1zzgA1 ALA 130 HA 0.00 0.15 0.33 -0.75 4.34 4.07 1zzgA1 ALA 130 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 1zzgA1 GLU 131 H 0.01 0.08 -0.11 -0.55 8.60 8.03 1zzgA1 GLU 131 HA 0.00 0.11 0.29 -0.75 4.29 3.94 1zzgA1 GLU 131 HB2 0.01 -0.07 -0.07 -0.04 2.09 1.92 1zzgA1 GLU 131 HB3 0.00 0.09 -0.19 -0.04 1.99 1.85 1zzgA1 GLU 131 HG2 0.02 0.04 -0.11 -0.04 2.34 2.25 1zzgA1 GLU 131 HG3 0.01 0.04 -0.05 -0.04 2.34 2.31 1zzgA1 THR 132 H 0.01 0.06 -0.38 -0.55 8.28 7.42 1zzgA1 THR 132 HA -0.00 0.12 0.37 -0.75 4.39 4.12 1zzgA1 THR 132 HB 0.02 0.03 -0.03 -0.04 4.32 4.30 1zzgA1 THR 132 HG23 0.02 0.06 -0.18 -0.04 1.22 1.08 1zzgA1 LEU 133 H -0.00 0.46 -0.18 -0.55 8.37 8.10 1zzgA1 LEU 133 HA -0.03 0.07 0.40 -0.75 4.35 4.03 1zzgA1 LEU 133 HB2 -0.01 0.09 0.04 -0.04 1.64 1.71 1zzgA1 LEU 133 HB3 -0.03 0.00 -0.05 -0.04 1.64 1.52 1zzgA1 LEU 133 HG -0.00 -0.01 -0.28 -0.04 1.64 1.30 1zzgA1 LEU 133 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1zzgA1 LEU 133 HD23 -0.04 0.05 -0.05 -0.04 0.89 0.81 1zzgA1 ALA 134 H -0.01 0.48 -0.19 -0.55 8.40 8.14 1zzgA1 ALA 134 HA -0.01 0.05 0.40 -0.75 4.34 4.03 1zzgA1 ALA 134 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1zzgA1 GLY 135 H -0.00 0.50 -0.11 -0.55 8.43 8.27 1zzgA1 GLY 135 HA2 0.04 0.02 0.40 -0.51 4.01 3.97 1zzgA1 GLY 135 HA3 0.02 0.07 0.31 -0.51 4.01 3.89 1zzgA1 LEU 136 H 0.01 0.49 -0.32 -0.55 8.37 8.01 1zzgA1 LEU 136 HA 0.09 0.02 0.39 -0.75 4.35 4.10 1zzgA1 LEU 136 HB2 0.01 0.02 0.08 -0.04 1.64 1.71 1zzgA1 LEU 136 HB3 -0.03 0.08 0.13 -0.04 1.64 1.77 1zzgA1 LEU 136 HG -0.05 -0.01 -0.25 -0.04 1.64 1.29 1zzgA1 LEU 136 HD13 0.12 -0.01 -0.03 -0.04 0.93 0.97 1zzgA1 LEU 136 HD23 -0.08 -0.01 -0.08 -0.04 0.89 0.68 1zzgA1 ALA 137 H -0.01 0.53 -0.18 -0.55 8.40 8.19 1zzgA1 ALA 137 HA -0.05 0.00 0.36 -0.75 4.34 3.90 1zzgA1 ALA 137 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 1zzgA1 VAL 138 H 0.02 0.45 -0.20 -0.55 8.24 7.95 1zzgA1 VAL 138 HA -0.03 0.01 0.37 -0.75 4.13 3.72 1zzgA1 VAL 138 HB 0.01 0.12 0.13 -0.04 2.12 2.34 1zzgA1 VAL 138 HG13 -0.20 -0.02 -0.14 -0.04 0.97 0.57 1zzgA1 VAL 138 HG23 -0.03 0.04 0.03 -0.04 0.95 0.95 1zzgA1 PHE 139 H 0.23 0.53 -0.09 -0.55 8.34 8.45 1zzgA1 PHE 139 HA 0.08 0.03 0.44 -0.75 4.62 4.41 1zzgA1 PHE 139 HB2 0.02 0.09 0.12 -0.04 3.15 3.34 1zzgA1 PHE 139 HB3 0.13 0.01 -0.06 -0.04 3.06 3.10 1zzgA1 PHE 139 HD2 0.00 0.09 -0.01 -0.04 7.28 7.32 1zzgA1 PHE 139 HE2 -0.46 -0.01 -0.10 -0.04 7.38 6.77 1zzgA1 PHE 139 HZ -0.38 -0.03 -0.12 -0.04 7.32 6.75 1zzgA1 LEU 140 H 0.13 0.67 -0.22 -0.55 8.37 8.40 1zzgA1 LEU 140 HA 0.09 0.01 0.36 -0.75 4.35 4.06 1zzgA1 LEU 140 HB2 -0.01 0.20 0.19 -0.04 1.64 1.98 1zzgA1 LEU 140 HB3 -0.11 -0.05 -0.05 -0.04 1.64 1.39 1zzgA1 LEU 140 HG 0.13 0.01 -0.02 -0.04 1.64 1.72 1zzgA1 LEU 140 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.69 1zzgA1 LEU 140 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1zzgA1 LYS 141 H -0.00 0.48 -0.14 -0.55 8.42 8.20 1zzgA1 LYS 141 HA -0.11 -0.02 0.38 -0.75 4.32 3.82 1zzgA1 LYS 141 HB2 -0.04 0.01 0.12 -0.04 1.87 1.92 1zzgA1 LYS 141 HB3 -0.00 0.17 0.15 -0.04 1.79 2.07 1zzgA1 LYS 141 HG2 -0.04 -0.00 -0.17 -0.04 1.46 1.21 1zzgA1 LYS 141 HG3 -0.06 -0.04 0.03 -0.04 1.46 1.34 1zzgA1 LYS 141 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.59 1zzgA1 LYS 141 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 1zzgA1 LYS 141 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1zzgA1 LYS 141 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 1zzgA1 TRP 142 H 0.18 0.36 -0.26 -0.55 7.97 7.70 1zzgA1 TRP 142 HA -0.09 -0.01 0.37 -0.75 4.62 4.14 1zzgA1 TRP 142 HB2 -0.20 0.01 0.12 -0.04 3.23 3.12 1zzgA1 TRP 142 HB3 -0.11 0.15 0.19 -0.04 3.23 3.43 1zzgA1 TRP 142 HD1 0.05 -0.06 0.03 -0.04 7.22 7.19 1zzgA1 TRP 142 HE1 -0.09 0.34 0.13 -0.04 10.20 10.54 1zzgA1 TRP 142 HE3 0.21 0.06 -0.07 -0.04 7.59 7.75 1zzgA1 TRP 142 HZ2 -0.05 0.30 -0.08 -0.04 7.44 7.57 1zzgA1 TRP 142 HZ3 0.26 0.03 -0.12 -0.04 7.13 7.25 1zzgA1 TRP 142 HH2 0.10 -0.06 -0.37 -0.04 7.19 6.81 1zzgA1 LEU 143 H 0.28 0.72 -0.03 -0.55 8.37 8.78 1zzgA1 LEU 143 HA -0.15 0.02 0.36 -0.75 4.35 3.83 1zzgA1 LEU 143 HB2 0.16 0.07 0.15 -0.04 1.64 1.97 1zzgA1 LEU 143 HB3 0.26 -0.05 -0.02 -0.04 1.64 1.79 1zzgA1 LEU 143 HG 0.58 0.13 0.00 -0.04 1.64 2.31 1zzgA1 LEU 143 HD13 0.41 -0.01 -0.14 -0.04 0.93 1.15 1zzgA1 LEU 143 HD23 0.33 -0.01 -0.03 -0.04 0.89 1.14 1zzgA1 LYS 144 H -0.19 0.64 -0.06 -0.55 8.42 8.25 1zzgA1 LYS 144 HA -0.20 0.03 0.45 -0.75 4.32 3.86 1zzgA1 LYS 144 HB2 -0.30 0.10 0.14 -0.04 1.87 1.78 1zzgA1 LYS 144 HB3 -0.32 -0.07 0.02 -0.04 1.79 1.38 1zzgA1 LYS 144 HG2 -1.63 -0.04 0.02 -0.04 1.46 -0.23 1zzgA1 LYS 144 HG3 -0.87 0.16 0.06 -0.04 1.46 0.77 1zzgA1 LYS 144 HD2 -0.41 -0.01 -0.08 -0.04 1.69 1.15 1zzgA1 LYS 144 HD3 -0.44 -0.04 -0.02 -0.04 1.68 1.14 1zzgA1 LYS 144 HE2 -1.30 -0.00 -0.03 -0.04 2.99 1.61 1zzgA1 LYS 144 HE3 -1.09 0.01 -0.06 -0.04 2.99 1.80 1zzgA1 ALA 145 H -0.24 0.57 -0.14 -0.55 8.40 8.05 1zzgA1 ALA 145 HA -0.22 -0.01 0.43 -0.75 4.34 3.78 1zzgA1 ALA 145 HB3 -0.41 0.00 0.11 -0.04 1.41 1.07 1zzgA1 HIS 146 H -0.37 0.44 -0.16 -0.55 8.41 7.77 1zzgA1 HIS 146 HA -0.19 0.16 0.94 -0.75 4.63 4.79 1zzgA1 HIS 146 HB2 -0.64 0.08 0.08 -0.04 3.26 2.74 1zzgA1 HIS 146 HB3 -0.36 -0.08 0.13 -0.04 3.20 2.84 1zzgA1 HIS 146 HD2 -1.42 0.06 0.05 -0.04 6.97 5.62 1zzgA1 HIS 146 HE1 -0.07 -0.05 -0.02 -0.04 7.75 7.57 1zzgA1 LEU 147 H -0.14 0.39 -0.03 -0.55 8.37 8.05 1zzgA1 LEU 147 HA -0.12 0.19 0.99 -0.75 4.35 4.65 1zzgA1 LEU 147 HB2 -0.04 0.17 -0.03 -0.04 1.64 1.70 1zzgA1 LEU 147 HB3 -0.15 -0.12 -0.18 -0.04 1.64 1.15 1zzgA1 LEU 147 HG -0.33 -0.07 -0.25 -0.04 1.64 0.95 1zzgA1 LEU 147 HD13 -0.67 0.04 -0.07 -0.04 0.93 0.18 1zzgA1 LEU 147 HD23 -0.35 0.01 -0.23 -0.04 0.89 0.28 1zzgA1 GLY 148 H -0.04 0.40 0.05 -0.55 8.43 8.30 1zzgA1 GLY 148 HA2 0.02 0.13 0.38 -0.51 4.01 4.03 1zzgA1 GLY 148 HA3 0.01 -0.02 0.45 -0.51 4.01 3.94 1zzgA1 GLU 149 H 0.05 0.15 0.23 -0.55 8.60 8.48 1zzgA1 GLU 149 HA 0.17 0.08 0.47 -0.75 4.29 4.25 1zzgA1 GLU 149 HB2 0.01 0.01 0.15 -0.04 2.09 2.22 1zzgA1 GLU 149 HB3 -0.01 0.03 0.10 -0.04 1.99 2.07 1zzgA1 GLU 149 HG2 0.04 -0.03 0.09 -0.04 2.34 2.40 1zzgA1 GLU 149 HG3 0.02 0.00 0.07 -0.04 2.34 2.39 1zzgA1 ASP 150 H 0.03 0.43 -0.36 -0.55 8.40 7.94 1zzgA1 ASP 150 HA -0.08 0.13 0.68 -0.75 4.63 4.61 1zzgA1 ASP 150 HB2 -0.05 -0.06 0.08 -0.04 2.71 2.64 1zzgA1 ASP 150 HB3 -0.05 0.14 0.05 -0.04 2.70 2.79 1zzgA1 TRP 151 H 0.23 0.38 -0.51 -0.55 7.97 7.52 1zzgA1 TRP 151 HA -0.04 0.11 0.30 -0.75 4.62 4.23 1zzgA1 TRP 151 HB2 0.02 -0.07 -0.18 -0.04 3.23 2.97 1zzgA1 TRP 151 HB3 -0.04 0.12 -0.15 -0.04 3.23 3.12 1zzgA1 TRP 151 HD1 -0.02 0.47 0.12 -0.04 7.22 7.75 1zzgA1 TRP 151 HE1 0.00 -0.03 -0.00 -0.04 10.20 10.13 1zzgA1 TRP 151 HE3 0.11 -0.02 -0.34 -0.04 7.59 7.31 1zzgA1 TRP 151 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.38 1zzgA1 TRP 151 HZ3 0.17 -0.02 -0.10 -0.04 7.13 7.14 1zzgA1 TRP 151 HH2 -0.04 -0.02 -0.05 -0.04 7.19 7.05 1zzgA1 ARG 152 H -1.14 0.18 -0.18 -0.55 8.46 6.77 1zzgA1 ARG 152 HA -0.84 0.03 0.32 -0.75 4.34 3.09 1zzgA1 ARG 152 HB2 -0.54 -0.00 0.05 -0.04 1.90 1.37 1zzgA1 ARG 152 HB3 -0.52 0.11 0.01 -0.04 1.80 1.36 1zzgA1 ARG 152 HG2 -2.21 -0.05 0.02 -0.04 1.67 -0.61 1zzgA1 ARG 152 HG3 -1.85 -0.07 0.07 -0.04 1.67 -0.23 1zzgA1 ARG 152 HD2 -0.41 -0.06 0.07 -0.04 3.22 2.77 1zzgA1 ARG 152 HD3 -0.44 0.39 0.09 -0.04 3.22 3.21 1zzgA1 ARG 153 H -0.09 0.20 -0.43 -0.55 8.46 7.58 1zzgA1 ARG 153 HA 0.03 0.06 0.47 -0.75 4.34 4.14 1zzgA1 ARG 153 HB2 -0.06 -0.07 0.09 -0.04 1.90 1.82 1zzgA1 ARG 153 HB3 -0.08 0.13 0.03 -0.04 1.80 1.84 1zzgA1 ARG 153 HG2 0.13 0.02 0.06 -0.04 1.67 1.84 1zzgA1 ARG 153 HG3 0.07 -0.04 0.09 -0.04 1.67 1.75 1zzgA1 ARG 153 HD2 -0.10 -0.05 0.04 -0.04 3.22 3.06 1zzgA1 ARG 153 HD3 -0.38 0.03 0.00 -0.04 3.22 2.83 1zzgA1 HIS 154 H 0.28 0.50 -0.28 -0.55 8.41 8.37 1zzgA1 HIS 154 HA 0.39 0.12 0.77 -0.75 4.63 5.17 1zzgA1 HIS 154 HB2 0.20 0.05 0.15 -0.04 3.26 3.62 1zzgA1 HIS 154 HB3 0.25 0.00 0.27 -0.04 3.20 3.68 1zzgA1 HIS 154 HD2 -0.12 0.24 0.05 -0.04 6.97 7.09 1zzgA1 HIS 154 HE1 -0.39 0.12 -0.00 -0.04 7.75 7.43 1zzgA1 LEU 155 H 0.19 0.43 -0.33 -0.55 8.37 8.11 1zzgA1 LEU 155 HA 0.17 0.24 1.07 -0.75 4.35 5.07 1zzgA1 LEU 155 HB2 0.39 -0.03 -0.10 -0.04 1.64 1.86 1zzgA1 LEU 155 HB3 0.30 0.04 0.09 -0.04 1.64 2.02 1zzgA1 LEU 155 HG 0.24 -0.01 -0.34 -0.04 1.64 1.49 1zzgA1 LEU 155 HD13 0.18 0.02 -0.06 -0.04 0.93 1.03 1zzgA1 LEU 155 HD23 0.55 -0.03 -0.10 -0.04 0.89 1.27 1zzgA1 VAL 156 H 0.08 0.76 0.38 -0.55 8.24 8.91 1zzgA1 VAL 156 HA 0.06 0.27 0.96 -0.75 4.13 4.67 1zzgA1 VAL 156 HB 0.19 0.07 -0.11 -0.04 2.12 2.23 1zzgA1 VAL 156 HG13 0.09 -0.00 -0.10 -0.04 0.97 0.92 1zzgA1 VAL 156 HG23 0.07 -0.02 -0.25 -0.04 0.95 0.71 1zzgA1 VAL 157 H 0.05 0.69 0.30 -0.55 8.24 8.72 1zzgA1 VAL 157 HA 0.11 0.21 1.10 -0.75 4.13 4.80 1zzgA1 VAL 157 HB 0.08 0.04 0.07 -0.04 2.12 2.26 1zzgA1 VAL 157 HG13 0.11 -0.00 -0.22 -0.04 0.97 0.82 1zzgA1 VAL 157 HG23 0.17 0.01 -0.16 -0.04 0.95 0.93 1zzgA1 THR 158 H 0.11 0.73 0.26 -0.55 8.28 8.83 1zzgA1 THR 158 HA 0.17 0.25 0.85 -0.75 4.39 4.91 1zzgA1 THR 158 HB 0.12 -0.04 0.04 -0.04 4.32 4.40 1zzgA1 THR 158 HG23 0.11 -0.04 -0.37 -0.04 1.22 0.88 1zzgA1 THR 159 H 0.10 0.69 0.23 -0.55 8.28 8.75 1zzgA1 THR 159 HA 0.07 0.04 0.58 -0.75 4.39 4.33 1zzgA1 THR 159 HB 0.08 -0.02 -0.29 -0.04 4.32 4.05 1zzgA1 THR 159 HG23 0.07 0.07 -0.31 -0.04 1.22 1.01 1zzgA1 ASP 160 H 0.05 0.36 0.28 -0.55 8.40 8.54 1zzgA1 ASP 160 HA 0.05 0.22 0.51 -0.75 4.63 4.66 1zzgA1 ASP 160 HB2 0.04 0.18 0.24 -0.04 2.71 3.13 1zzgA1 ASP 160 HB3 0.04 0.17 0.18 -0.04 2.70 3.05 1zzgA1 PRO 161 HA 0.03 0.19 0.44 -0.51 4.44 4.59 1zzgA1 PRO 161 HB2 0.01 0.06 0.02 -0.04 2.28 2.33 1zzgA1 PRO 161 HB3 0.02 -0.00 0.08 -0.04 2.02 2.08 1zzgA1 PRO 161 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 1zzgA1 PRO 161 HG3 0.02 -0.05 0.09 -0.04 2.03 2.04 1zzgA1 PRO 161 HD2 0.03 0.03 0.28 -0.04 3.68 3.98 1zzgA1 PRO 161 HD3 0.04 0.22 0.14 -0.04 3.65 4.00 1zzgA1 LYS 162 H 0.02 -0.13 -0.20 -0.55 8.42 7.56 1zzgA1 LYS 162 HA 0.02 0.30 0.93 -0.75 4.32 4.82 1zzgA1 LYS 162 HB2 0.01 -0.08 -0.01 -0.04 1.87 1.76 1zzgA1 LYS 162 HB3 0.01 0.02 0.01 -0.04 1.79 1.79 1zzgA1 LYS 162 HG2 0.01 0.14 -0.14 -0.04 1.46 1.43 1zzgA1 LYS 162 HG3 0.01 -0.13 -0.42 -0.04 1.46 0.87 1zzgA1 LYS 162 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 1zzgA1 LYS 162 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 1zzgA1 LYS 162 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.87 1zzgA1 LYS 162 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1zzgA1 GLU 163 H 0.03 -0.10 0.05 -0.55 8.60 8.04 1zzgA1 GLU 163 HA 0.03 0.24 0.86 -0.75 4.29 4.65 1zzgA1 GLU 163 HB2 0.03 -0.01 0.07 -0.04 2.09 2.14 1zzgA1 GLU 163 HB3 0.02 -0.02 0.13 -0.04 1.99 2.08 1zzgA1 GLU 163 HG2 0.02 -0.11 0.02 -0.04 2.34 2.23 1zzgA1 GLU 163 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 1zzgA1 GLY 164 H 0.03 0.08 0.14 -0.55 8.43 8.13 1zzgA1 GLY 164 HA2 0.03 0.04 0.44 -0.51 4.01 4.01 1zzgA1 GLY 164 HA3 0.04 0.26 0.61 -0.51 4.01 4.41 1zzgA1 PRO 165 HA 0.06 0.09 0.49 -0.51 4.44 4.57 1zzgA1 PRO 165 HB2 0.02 0.07 -0.00 -0.04 2.28 2.33 1zzgA1 PRO 165 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 1zzgA1 PRO 165 HG2 0.02 0.42 0.01 -0.04 2.03 2.45 1zzgA1 PRO 165 HG3 0.02 0.01 -0.00 -0.04 2.03 2.02 1zzgA1 PRO 165 HD2 0.03 0.16 0.08 -0.04 3.68 3.91 1zzgA1 PRO 165 HD3 0.03 0.11 0.10 -0.04 3.65 3.85 1zzgA1 LEU 166 H 0.06 0.14 -0.08 -0.55 8.37 7.94 1zzgA1 LEU 166 HA 0.15 0.11 0.42 -0.75 4.35 4.27 1zzgA1 LEU 166 HB2 0.07 -0.07 0.08 -0.04 1.64 1.68 1zzgA1 LEU 166 HB3 0.10 0.07 -0.14 -0.04 1.64 1.64 1zzgA1 LEU 166 HG 0.04 0.15 0.05 -0.04 1.64 1.84 1zzgA1 LEU 166 HD13 0.06 0.00 -0.14 -0.04 0.93 0.82 1zzgA1 LEU 166 HD23 0.06 0.01 -0.07 -0.04 0.89 0.86 1zzgA1 ARG 167 H 0.07 0.16 -0.33 -0.55 8.46 7.82 1zzgA1 ARG 167 HA 0.06 0.09 0.31 -0.75 4.34 4.05 1zzgA1 ARG 167 HB2 0.05 0.13 -0.13 -0.04 1.90 1.91 1zzgA1 ARG 167 HB3 0.05 0.12 -0.25 -0.04 1.80 1.68 1zzgA1 ARG 167 HG2 0.03 -0.08 -0.48 -0.04 1.67 1.09 1zzgA1 ARG 167 HG3 0.03 -0.04 -0.39 -0.04 1.67 1.23 1zzgA1 ARG 167 HD2 0.01 0.08 -0.07 -0.04 3.22 3.20 1zzgA1 ARG 167 HD3 0.02 -0.12 -0.02 -0.04 3.22 3.06 1zzgA1 ALA 168 H 0.08 0.29 -0.28 -0.55 8.40 7.95 1zzgA1 ALA 168 HA 0.05 0.06 0.35 -0.75 4.34 4.05 1zzgA1 ALA 168 HB3 0.07 0.02 0.04 -0.04 1.41 1.51 1zzgA1 PHE 169 H 0.24 0.53 -0.22 -0.55 8.34 8.34 1zzgA1 PHE 169 HA 0.06 0.01 0.39 -0.75 4.62 4.32 1zzgA1 PHE 169 HB2 0.05 0.04 0.10 -0.04 3.15 3.30 1zzgA1 PHE 169 HB3 0.06 0.07 0.11 -0.04 3.06 3.25 1zzgA1 PHE 169 HD2 0.09 0.00 -0.08 -0.04 7.28 7.25 1zzgA1 PHE 169 HE2 0.16 0.01 -0.07 -0.04 7.38 7.44 1zzgA1 PHE 169 HZ 0.15 0.01 -0.06 -0.04 7.32 7.38 1zzgA1 ALA 170 H 0.14 0.52 -0.26 -0.55 8.40 8.25 1zzgA1 ALA 170 HA -0.09 0.02 0.40 -0.75 4.34 3.91 1zzgA1 ALA 170 HB3 0.03 0.05 0.01 -0.04 1.41 1.47 1zzgA1 GLU 171 H -0.00 0.45 -0.21 -0.55 8.60 8.29 1zzgA1 GLU 171 HA -0.05 0.06 0.47 -0.75 4.29 4.02 1zzgA1 GLU 171 HB2 0.00 0.06 0.11 -0.04 2.09 2.21 1zzgA1 GLU 171 HB3 -0.02 -0.06 0.03 -0.04 1.99 1.90 1zzgA1 GLU 171 HG2 -0.02 -0.04 -0.00 -0.04 2.34 2.24 1zzgA1 GLU 171 HG3 0.00 0.30 0.07 -0.04 2.34 2.67 1zzgA1 ARG 172 H -0.04 0.50 -0.14 -0.55 8.46 8.22 1zzgA1 ARG 172 HA -0.03 0.01 0.44 -0.75 4.34 4.01 1zzgA1 ARG 172 HB2 0.02 -0.04 0.09 -0.04 1.90 1.93 1zzgA1 ARG 172 HB3 -0.06 0.07 0.17 -0.04 1.80 1.94 1zzgA1 ARG 172 HG2 -0.02 0.05 -0.33 -0.04 1.67 1.33 1zzgA1 ARG 172 HG3 0.02 -0.06 0.00 -0.04 1.67 1.59 1zzgA1 ARG 172 HD2 0.10 -0.05 -0.04 -0.04 3.22 3.19 1zzgA1 ARG 172 HD3 0.09 0.03 -0.04 -0.04 3.22 3.25 1zzgA1 GLU 173 H -0.25 0.48 -0.18 -0.55 8.60 8.11 1zzgA1 GLU 173 HA -0.10 0.10 0.66 -0.75 4.29 4.19 1zzgA1 GLU 173 HB2 -0.41 0.08 0.05 -0.04 2.09 1.76 1zzgA1 GLU 173 HB3 -0.21 -0.04 0.06 -0.04 1.99 1.76 1zzgA1 GLU 173 HG2 -0.56 0.00 -0.01 -0.04 2.34 1.74 1zzgA1 GLU 173 HG3 -0.54 -0.06 -0.02 -0.04 2.34 1.68 1zzgA1 GLY 174 H -0.12 0.23 -0.41 -0.55 8.43 7.58 1zzgA1 GLY 174 HA2 -0.09 0.00 0.30 -0.51 4.01 3.71 1zzgA1 GLY 174 HA3 -0.11 -0.01 0.43 -0.51 4.01 3.80 1zzgA1 LEU 175 H -0.12 0.52 0.10 -0.55 8.37 8.32 1zzgA1 LEU 175 HA -0.12 0.19 0.74 -0.75 4.35 4.41 1zzgA1 LEU 175 HB2 -0.04 -0.15 0.03 -0.04 1.64 1.44 1zzgA1 LEU 175 HB3 -0.01 0.20 0.11 -0.04 1.64 1.89 1zzgA1 LEU 175 HG -0.21 -0.08 -0.12 -0.04 1.64 1.19 1zzgA1 LEU 175 HD13 0.08 -0.04 -0.13 -0.04 0.93 0.80 1zzgA1 LEU 175 HD23 -0.29 0.06 -0.07 -0.04 0.89 0.55 1zzgA1 LYS 176 H -0.04 0.26 0.23 -0.55 8.42 8.32 1zzgA1 LYS 176 HA -0.16 0.03 0.47 -0.75 4.32 3.91 1zzgA1 LYS 176 HB2 -0.02 0.06 0.14 -0.04 1.87 2.01 1zzgA1 LYS 176 HB3 -0.13 -0.01 0.13 -0.04 1.79 1.74 1zzgA1 LYS 176 HG2 -0.94 0.01 -0.05 -0.04 1.46 0.43 1zzgA1 LYS 176 HG3 -0.71 -0.03 -0.16 -0.04 1.46 0.51 1zzgA1 LYS 176 HD2 -0.27 -0.01 0.09 -0.04 1.69 1.47 1zzgA1 LYS 176 HD3 -0.08 0.03 0.02 -0.04 1.68 1.62 1zzgA1 LYS 176 HE2 -0.16 -0.03 -0.00 -0.04 2.99 2.77 1zzgA1 LYS 176 HE3 -0.23 0.00 -0.02 -0.04 2.99 2.70 1zzgA1 ALA 177 H -0.31 0.20 0.22 -0.55 8.40 7.96 1zzgA1 ALA 177 HA -0.07 0.27 0.93 -0.75 4.34 4.71 1zzgA1 ALA 177 HB3 -0.05 0.00 -0.09 -0.04 1.41 1.23 1zzgA1 PHE 178 H 0.13 0.80 0.45 -0.55 8.34 9.16 1zzgA1 PHE 178 HA -0.01 0.13 0.87 -0.75 4.62 4.85 1zzgA1 PHE 178 HB2 0.02 0.03 0.01 -0.04 3.15 3.16 1zzgA1 PHE 178 HB3 0.02 -0.08 0.00 -0.04 3.06 2.96 1zzgA1 PHE 178 HD2 -0.04 -0.01 -0.11 -0.04 7.28 7.09 1zzgA1 PHE 178 HE2 -0.29 0.01 -0.21 -0.04 7.38 6.86 1zzgA1 PHE 178 HZ -0.06 0.08 -0.08 -0.04 7.32 7.22 1zzgA1 ALA 179 H 0.19 0.11 0.14 -0.55 8.40 8.28 1zzgA1 ALA 179 HA 0.09 0.52 1.06 -0.75 4.34 5.25 1zzgA1 ALA 179 HB3 0.06 -0.00 -0.04 -0.04 1.41 1.38 1zzgA1 ILE 180 H 0.07 0.52 -0.09 -0.55 8.25 8.21 1zzgA1 ILE 180 HA 0.08 0.09 0.69 -0.75 4.18 4.28 1zzgA1 ILE 180 HB 0.07 -0.05 -0.09 -0.04 1.89 1.77 1zzgA1 ILE 180 HG12 0.08 -0.02 -0.17 -0.04 1.49 1.34 1zzgA1 ILE 180 HG13 0.09 0.02 -0.39 -0.04 1.21 0.89 1zzgA1 ILE 180 HG23 0.08 0.02 -0.14 -0.04 0.93 0.84 1zzgA1 ILE 180 HD13 0.08 -0.01 -0.27 -0.04 0.88 0.65 1zzgA1 PRO 181 HA 0.03 0.03 0.41 -0.51 4.44 4.40 1zzgA1 PRO 181 HB2 0.02 -0.07 -0.06 -0.04 2.28 2.12 1zzgA1 PRO 181 HB3 0.00 0.03 0.04 -0.04 2.02 2.06 1zzgA1 PRO 181 HG2 0.03 0.06 0.01 -0.04 2.03 2.10 1zzgA1 PRO 181 HG3 0.03 0.08 0.02 -0.04 2.03 2.12 1zzgA1 PRO 181 HD2 0.07 0.07 0.13 -0.04 3.68 3.90 1zzgA1 PRO 181 HD3 0.06 0.32 0.21 -0.04 3.65 4.20 1zzgA1 LYS 182 H 0.01 0.15 0.20 -0.55 8.42 8.23 1zzgA1 LYS 182 HA 0.02 0.12 0.43 -0.75 4.32 4.14 1zzgA1 LYS 182 HB2 0.00 0.03 0.19 -0.04 1.87 2.06 1zzgA1 LYS 182 HB3 -0.01 -0.05 0.15 -0.04 1.79 1.84 1zzgA1 LYS 182 HG2 -0.01 -0.02 -0.18 -0.04 1.46 1.21 1zzgA1 LYS 182 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 1zzgA1 LYS 182 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 1zzgA1 LYS 182 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.62 1zzgA1 LYS 182 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1zzgA1 LYS 182 HE3 0.00 0.01 0.01 -0.04 2.99 2.96 1zzgA1 GLU 183 H -0.03 0.07 -0.21 -0.55 8.60 7.89 1zzgA1 GLU 183 HA -0.05 0.16 0.50 -0.75 4.29 4.14 1zzgA1 GLU 183 HB2 -0.09 0.06 0.02 -0.04 2.09 2.04 1zzgA1 GLU 183 HB3 -0.15 -0.21 0.17 -0.04 1.99 1.75 1zzgA1 GLU 183 HG2 -0.06 0.02 0.02 -0.04 2.34 2.28 1zzgA1 GLU 183 HG3 -0.10 0.11 0.01 -0.04 2.34 2.32 1zzgA1 VAL 184 H 0.02 0.63 -0.75 -0.55 8.24 7.60 1zzgA1 VAL 184 HA 0.11 0.08 0.81 -0.75 4.13 4.37 1zzgA1 VAL 184 HB 0.08 0.12 -0.00 -0.04 2.12 2.27 1zzgA1 VAL 184 HG13 0.17 0.03 -0.33 -0.04 0.97 0.80 1zzgA1 VAL 184 HG23 0.06 -0.06 -0.35 -0.04 0.95 0.56 1zzgA1 GLY 185 H 0.16 0.22 0.03 -0.55 8.43 8.29 1zzgA1 GLY 185 HA2 0.11 0.10 0.44 -0.51 4.01 4.15 1zzgA1 GLY 185 HA3 0.20 0.14 0.30 -0.51 4.01 4.14 1zzgA1 GLY 186 H 0.10 0.16 0.15 -0.55 8.43 8.29 1zzgA1 GLY 186 HA2 0.09 0.10 0.32 -0.51 4.01 4.01 1zzgA1 GLY 186 HA3 0.07 -0.04 0.38 -0.51 4.01 3.91 1zzgA1 ARG 187 H 0.05 0.19 -0.09 -0.55 8.46 8.06 1zzgA1 ARG 187 HA -0.08 0.02 0.46 -0.75 4.34 3.99 1zzgA1 ARG 187 HB2 -0.48 0.07 0.02 -0.04 1.90 1.47 1zzgA1 ARG 187 HB3 -0.19 -0.08 0.01 -0.04 1.80 1.51 1zzgA1 ARG 187 HG2 0.02 -0.14 -0.03 -0.04 1.67 1.48 1zzgA1 ARG 187 HG3 -0.44 0.09 -0.18 -0.04 1.67 1.10 1zzgA1 ARG 187 HD2 -0.39 0.12 -0.03 -0.04 3.22 2.88 1zzgA1 ARG 187 HD3 -0.17 -0.10 -0.08 -0.04 3.22 2.83 1zzgA1 PHE 188 H 0.23 0.28 -0.72 -0.55 8.34 7.58 1zzgA1 PHE 188 HA -0.04 0.19 0.78 -0.75 4.62 4.80 1zzgA1 PHE 188 HB2 0.04 -0.03 0.03 -0.04 3.15 3.15 1zzgA1 PHE 188 HB3 -0.10 -0.06 0.16 -0.04 3.06 3.02 1zzgA1 PHE 188 HD2 -0.70 -0.12 -0.04 -0.04 7.28 6.38 1zzgA1 PHE 188 HE2 -0.56 0.14 0.03 -0.04 7.38 6.94 1zzgA1 PHE 188 HZ -0.36 0.10 -0.04 -0.04 7.32 6.98 1zzgA1 SER 189 H 0.16 0.43 -0.24 -0.55 8.46 8.26 1zzgA1 SER 189 HA 0.18 0.16 0.69 -0.75 4.49 4.76 1zzgA1 SER 189 HB2 0.11 -0.13 0.04 -0.04 3.95 3.93 1zzgA1 SER 189 HB3 0.13 0.13 -0.11 -0.04 3.93 4.04 1zzgA1 ALA 190 H 0.21 0.20 -0.31 -0.55 8.40 7.95 1zzgA1 ALA 190 HA 0.06 0.04 0.20 -0.75 4.34 3.89 1zzgA1 ALA 190 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.34 1zzgA1 LEU 191 H 0.10 0.15 -0.35 -0.55 8.37 7.73 1zzgA1 LEU 191 HA 0.02 0.18 0.68 -0.75 4.35 4.47 1zzgA1 LEU 191 HB2 0.10 0.03 -0.05 -0.04 1.64 1.68 1zzgA1 LEU 191 HB3 0.05 0.02 0.03 -0.04 1.64 1.69 1zzgA1 LEU 191 HG 0.07 -0.05 -0.13 -0.04 1.64 1.48 1zzgA1 LEU 191 HD13 0.08 0.03 -0.06 -0.04 0.93 0.93 1zzgA1 LEU 191 HD23 -0.02 0.01 -0.30 -0.04 0.89 0.55 1zzgA1 SER 192 H 0.07 0.41 -0.42 -0.55 8.46 7.97 1zzgA1 SER 192 HA 0.05 0.18 0.67 -0.75 4.49 4.63 1zzgA1 SER 192 HB2 0.07 0.10 0.22 -0.04 3.95 4.29 1zzgA1 SER 192 HB3 0.09 -0.02 0.06 -0.04 3.93 4.02 1zzgA1 PRO 193 HA -0.09 -0.02 0.36 -0.51 4.44 4.18 1zzgA1 PRO 193 HB2 0.04 0.05 -0.15 -0.04 2.28 2.18 1zzgA1 PRO 193 HB3 -0.31 0.06 0.01 -0.04 2.02 1.73 1zzgA1 PRO 193 HG2 0.15 0.04 0.08 -0.04 2.03 2.26 1zzgA1 PRO 193 HG3 0.02 0.00 0.02 -0.04 2.03 2.03 1zzgA1 PRO 193 HD2 0.07 0.29 0.20 -0.04 3.68 4.20 1zzgA1 PRO 193 HD3 0.05 0.09 0.21 -0.04 3.65 3.96 1zzgA1 VAL 194 H 0.05 0.07 -0.61 -0.55 8.24 7.20 1zzgA1 VAL 194 HA 0.07 0.05 0.19 -0.75 4.13 3.69 1zzgA1 VAL 194 HB 0.07 0.20 -0.09 -0.04 2.12 2.25 1zzgA1 VAL 194 HG13 0.08 0.03 -0.26 -0.04 0.97 0.79 1zzgA1 VAL 194 HG23 0.09 -0.03 -0.12 -0.04 0.95 0.85 1zzgA1 GLY 195 H 0.02 0.32 -0.29 -0.55 8.43 7.94 1zzgA1 GLY 195 HA2 -0.01 0.08 0.68 -0.51 4.01 4.25 1zzgA1 GLY 195 HA3 -0.02 0.21 0.22 -0.51 4.01 3.91 1zzgA1 LEU 196 H -0.02 0.45 -0.09 -0.55 8.37 8.16 1zzgA1 LEU 196 HA -0.04 0.01 0.28 -0.75 4.35 3.85 1zzgA1 LEU 196 HB2 -0.08 -0.07 -0.10 -0.04 1.64 1.36 1zzgA1 LEU 196 HB3 -0.06 -0.05 -0.10 -0.04 1.64 1.39 1zzgA1 LEU 196 HG -0.01 0.22 -0.32 -0.04 1.64 1.48 1zzgA1 LEU 196 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.69 1zzgA1 LEU 196 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 1zzgA1 LEU 197 H -0.09 0.54 -0.16 -0.55 8.37 8.12 1zzgA1 LEU 197 HA -0.05 0.01 0.31 -0.75 4.35 3.86 1zzgA1 LEU 197 HB2 -0.31 -0.09 0.00 -0.04 1.64 1.19 1zzgA1 LEU 197 HB3 0.06 0.15 -0.03 -0.04 1.64 1.78 1zzgA1 LEU 197 HG 0.49 0.01 -0.35 -0.04 1.64 1.75 1zzgA1 LEU 197 HD13 0.24 -0.01 -0.07 -0.04 0.93 1.05 1zzgA1 LEU 197 HD23 0.22 0.00 -0.21 -0.04 0.89 0.86 1zzgA1 PRO 198 HA -0.50 0.08 0.36 -0.51 4.44 3.86 1zzgA1 PRO 198 HB2 -0.37 -0.00 -0.11 -0.04 2.28 1.76 1zzgA1 PRO 198 HB3 -0.38 0.02 -0.02 -0.04 2.02 1.60 1zzgA1 PRO 198 HG2 -0.08 0.13 0.03 -0.04 2.03 2.06 1zzgA1 PRO 198 HG3 0.01 0.10 0.07 -0.04 2.03 2.16 1zzgA1 PRO 198 HD2 0.00 0.04 -0.41 -0.04 3.68 3.27 1zzgA1 PRO 198 HD3 0.11 0.09 -0.04 -0.04 3.65 3.77 1zzgA1 LEU 199 H -0.08 0.52 -0.40 -0.55 8.37 7.87 1zzgA1 LEU 199 HA -0.10 0.01 0.27 -0.75 4.35 3.78 1zzgA1 LEU 199 HB2 -0.05 0.17 0.04 -0.04 1.64 1.77 1zzgA1 LEU 199 HB3 -0.04 -0.11 -0.17 -0.04 1.64 1.28 1zzgA1 LEU 199 HG -0.06 0.06 -0.11 -0.04 1.64 1.48 1zzgA1 LEU 199 HD13 -0.00 -0.04 -0.20 -0.04 0.93 0.64 1zzgA1 LEU 199 HD23 0.04 -0.02 -0.27 -0.04 0.89 0.60 1zzgA1 ALA 200 H -0.02 0.55 -0.30 -0.55 8.40 8.08 1zzgA1 ALA 200 HA -0.07 -0.01 0.44 -0.75 4.34 3.94 1zzgA1 ALA 200 HB3 -0.11 0.03 0.05 -0.04 1.41 1.34 1zzgA1 PHE 201 H 0.18 0.42 -0.12 -0.55 8.34 8.26 1zzgA1 PHE 201 HA -0.01 0.10 0.38 -0.75 4.62 4.33 1zzgA1 PHE 201 HB2 -0.06 0.06 0.06 -0.04 3.15 3.17 1zzgA1 PHE 201 HB3 -0.04 -0.01 -0.04 -0.04 3.06 2.93 1zzgA1 PHE 201 HD2 0.01 0.10 -0.03 -0.04 7.28 7.32 1zzgA1 PHE 201 HE2 -0.01 0.10 -0.02 -0.04 7.38 7.41 1zzgA1 PHE 201 HZ -0.32 0.06 -0.06 -0.04 7.32 6.96 1zzgA1 ALA 202 H 0.12 0.23 -0.70 -0.55 8.40 7.50 1zzgA1 ALA 202 HA 0.25 0.04 0.63 -0.75 4.34 4.52 1zzgA1 ALA 202 HB3 -0.05 0.00 0.06 -0.04 1.41 1.38 1zzgA1 GLY 203 H 0.01 0.56 -0.39 -0.55 8.43 8.06 1zzgA1 GLY 203 HA2 -0.03 0.10 0.36 -0.51 4.01 3.93 1zzgA1 GLY 203 HA3 0.01 -0.03 0.46 -0.51 4.01 3.94 1zzgA1 ALA 204 H -0.01 0.45 -0.05 -0.55 8.40 8.25 1zzgA1 ALA 204 HA -0.02 0.15 0.67 -0.75 4.34 4.39 1zzgA1 ALA 204 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.34 1zzgA1 ASP 205 H -0.13 0.15 0.11 -0.55 8.40 7.99 1zzgA1 ASP 205 HA -0.06 0.18 0.63 -0.75 4.63 4.62 1zzgA1 ASP 205 HB2 -0.07 0.16 0.13 -0.04 2.71 2.89 1zzgA1 ASP 205 HB3 -0.11 -0.07 0.24 -0.04 2.70 2.72 1zzgA1 LEU 206 H -0.05 0.43 0.13 -0.55 8.37 8.34 1zzgA1 LEU 206 HA -0.06 0.07 0.28 -0.75 4.35 3.89 1zzgA1 LEU 206 HB2 -0.03 -0.02 0.03 -0.04 1.64 1.58 1zzgA1 LEU 206 HB3 -0.03 0.00 -0.01 -0.04 1.64 1.56 1zzgA1 LEU 206 HG -0.05 0.15 0.06 -0.04 1.64 1.77 1zzgA1 LEU 206 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.83 1zzgA1 LEU 206 HD23 -0.05 -0.02 -0.21 -0.04 0.89 0.56 1zzgA1 ASP 207 H -0.03 0.15 -0.14 -0.55 8.40 7.84 1zzgA1 ASP 207 HA -0.00 0.11 0.35 -0.75 4.63 4.33 1zzgA1 ASP 207 HB2 -0.01 -0.03 0.02 -0.04 2.71 2.65 1zzgA1 ASP 207 HB3 0.00 0.07 -0.02 -0.04 2.70 2.71 1zzgA1 ALA 208 H -0.02 0.14 -0.32 -0.55 8.40 7.65 1zzgA1 ALA 208 HA 0.09 0.08 0.38 -0.75 4.34 4.13 1zzgA1 ALA 208 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 1zzgA1 LEU 209 H -0.05 0.39 -0.28 -0.55 8.37 7.88 1zzgA1 LEU 209 HA -0.04 0.13 0.22 -0.75 4.35 3.90 1zzgA1 LEU 209 HB2 -0.11 -0.01 0.03 -0.04 1.64 1.51 1zzgA1 LEU 209 HB3 -0.04 0.18 0.12 -0.04 1.64 1.86 1zzgA1 LEU 209 HG -0.02 -0.02 -0.19 -0.04 1.64 1.37 1zzgA1 LEU 209 HD13 -0.03 0.02 -0.02 -0.04 0.93 0.85 1zzgA1 LEU 209 HD23 -0.03 0.01 -0.14 -0.04 0.89 0.69 1zzgA1 LEU 210 H -0.00 0.52 -0.11 -0.55 8.37 8.23 1zzgA1 LEU 210 HA 0.01 0.01 0.42 -0.75 4.35 4.04 1zzgA1 LEU 210 HB2 0.01 0.05 0.10 -0.04 1.64 1.76 1zzgA1 LEU 210 HB3 0.01 0.12 0.12 -0.04 1.64 1.85 1zzgA1 LEU 210 HG -0.00 0.10 0.03 -0.04 1.64 1.73 1zzgA1 LEU 210 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1zzgA1 LEU 210 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.77 1zzgA1 MET 211 H 0.04 0.48 -0.20 -0.55 8.47 8.25 1zzgA1 MET 211 HA 0.03 0.06 0.44 -0.75 4.52 4.29 1zzgA1 MET 211 HB2 0.23 0.04 0.16 -0.04 2.15 2.53 1zzgA1 MET 211 HB3 0.22 -0.03 0.00 -0.04 2.03 2.18 1zzgA1 MET 211 HG2 0.05 -0.02 0.01 -0.04 2.63 2.63 1zzgA1 MET 211 HG3 0.05 0.37 0.07 -0.04 2.56 3.01 1zzgA1 MET 211 HE3 0.08 0.00 -0.03 -0.04 2.10 2.11 1zzgA1 GLY 212 H 0.01 0.55 -0.14 -0.55 8.43 8.31 1zzgA1 GLY 212 HA2 -0.64 -0.00 0.46 -0.51 4.01 3.33 1zzgA1 GLY 212 HA3 -0.24 0.27 0.43 -0.51 4.01 3.96 1zzgA1 ALA 213 H -0.04 0.40 -0.29 -0.55 8.40 7.92 1zzgA1 ALA 213 HA 0.01 0.08 0.33 -0.75 4.34 4.01 1zzgA1 ALA 213 HB3 0.06 0.03 0.08 -0.04 1.41 1.54 1zzgA1 ARG 214 H -0.07 0.53 -0.25 -0.55 8.46 8.12 1zzgA1 ARG 214 HA -0.03 0.01 0.40 -0.75 4.34 3.97 1zzgA1 ARG 214 HB2 -0.03 0.12 0.13 -0.04 1.90 2.08 1zzgA1 ARG 214 HB3 -0.07 0.15 0.14 -0.04 1.80 1.98 1zzgA1 ARG 214 HG2 -0.06 -0.04 -0.10 -0.04 1.67 1.44 1zzgA1 ARG 214 HG3 -0.02 -0.02 -0.00 -0.04 1.67 1.58 1zzgA1 ARG 214 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 1zzgA1 ARG 214 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1zzgA1 LYS 215 H -0.38 0.44 -0.23 -0.55 8.42 7.69 1zzgA1 LYS 215 HA -0.45 0.01 0.43 -0.75 4.32 3.55 1zzgA1 LYS 215 HB2 -1.75 0.19 0.20 -0.04 1.87 0.46 1zzgA1 LYS 215 HB3 -2.04 -0.06 0.07 -0.04 1.79 -0.28 1zzgA1 LYS 215 HG2 -0.30 0.30 0.12 -0.04 1.46 1.55 1zzgA1 LYS 215 HG3 -0.25 -0.05 0.03 -0.04 1.46 1.15 1zzgA1 LYS 215 HD2 -0.18 -0.03 -0.01 -0.04 1.69 1.43 1zzgA1 LYS 215 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.67 1zzgA1 LYS 215 HE2 0.21 0.01 0.02 -0.04 2.99 3.18 1zzgA1 LYS 215 HE3 -0.26 -0.01 0.06 -0.04 2.99 2.73 1zzgA1 ALA 216 H -0.70 0.42 -0.18 -0.55 8.40 7.40 1zzgA1 ALA 216 HA -0.32 -0.03 0.44 -0.75 4.34 3.68 1zzgA1 ALA 216 HB3 0.08 0.06 0.09 -0.04 1.41 1.60 1zzgA1 ASN 217 H -0.06 0.50 -0.17 -0.55 8.53 8.25 1zzgA1 ASN 217 HA -0.04 -0.01 0.38 -0.75 4.76 4.33 1zzgA1 ASN 217 HB2 0.01 0.19 0.20 -0.04 2.88 3.24 1zzgA1 ASN 217 HB3 0.07 -0.05 -0.00 -0.04 2.79 2.77 1zzgA1 ASN 217 HD21 0.14 0.22 0.09 -0.04 7.03 7.44 1zzgA1 ASN 217 HD22 0.08 -0.08 0.03 -0.04 7.74 7.73 1zzgA1 GLU 218 H -0.20 0.45 -0.28 -0.55 8.60 8.03 1zzgA1 GLU 218 HA -0.11 0.01 0.40 -0.75 4.29 3.83 1zzgA1 GLU 218 HB2 -0.20 0.26 0.25 -0.04 2.09 2.36 1zzgA1 GLU 218 HB3 -0.09 -0.06 0.00 -0.04 1.99 1.80 1zzgA1 GLU 218 HG2 -0.07 -0.05 0.02 -0.04 2.34 2.20 1zzgA1 GLU 218 HG3 -0.11 0.10 0.04 -0.04 2.34 2.33 1zzgA1 THR 219 H -0.17 0.48 -0.02 -0.55 8.28 8.02 1zzgA1 THR 219 HA -0.00 0.04 0.42 -0.75 4.39 4.10 1zzgA1 THR 219 HB 0.16 -0.13 0.23 -0.04 4.32 4.53 1zzgA1 THR 219 HG23 0.27 0.07 0.11 -0.04 1.22 1.62 1zzgA1 ALA 220 H -0.40 0.53 -0.28 -0.55 8.40 7.70 1zzgA1 ALA 220 HA -0.23 -0.08 0.37 -0.75 4.34 3.64 1zzgA1 ALA 220 HB3 -1.74 0.02 0.08 -0.04 1.41 -0.26 1zzgA1 LEU 221 H -0.24 0.38 -0.38 -0.55 8.37 7.58 1zzgA1 LEU 221 HA -0.10 0.12 0.80 -0.75 4.35 4.42 1zzgA1 LEU 221 HB2 -0.13 0.11 0.11 -0.04 1.64 1.70 1zzgA1 LEU 221 HB3 -0.07 -0.08 0.08 -0.04 1.64 1.53 1zzgA1 LEU 221 HG -0.05 -0.06 -0.01 -0.04 1.64 1.48 1zzgA1 LEU 221 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.89 1zzgA1 LEU 221 HD23 -0.16 0.05 -0.18 -0.04 0.89 0.56 1zzgA1 ALA 222 H -0.09 0.26 -0.29 -0.55 8.40 7.74 1zzgA1 ALA 222 HA -0.03 0.04 0.47 -0.75 4.34 4.06 1zzgA1 ALA 222 HB3 -0.01 0.00 -0.02 -0.04 1.41 1.34 1zzgA1 PRO 223 HA -0.02 0.08 0.42 -0.51 4.44 4.41 1zzgA1 PRO 223 HB2 0.00 -0.10 0.01 -0.04 2.28 2.16 1zzgA1 PRO 223 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1zzgA1 PRO 223 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1zzgA1 PRO 223 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 1zzgA1 PRO 223 HD2 0.00 0.06 0.15 -0.04 3.68 3.85 1zzgA1 PRO 223 HD3 -0.01 0.18 0.19 -0.04 3.65 3.97 1zzgA1 LEU 224 H -0.02 0.14 0.16 -0.55 8.37 8.09 1zzgA1 LEU 224 HA -0.04 0.15 0.33 -0.75 4.35 4.04 1zzgA1 LEU 224 HB2 -0.04 0.05 0.14 -0.04 1.64 1.75 1zzgA1 LEU 224 HB3 -0.02 -0.08 0.10 -0.04 1.64 1.59 1zzgA1 LEU 224 HG -0.03 -0.01 -0.28 -0.04 1.64 1.28 1zzgA1 LEU 224 HD13 -0.05 0.02 -0.02 -0.04 0.93 0.84 1zzgA1 LEU 224 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.79 1zzgA1 GLU 225 H -0.00 0.05 -0.22 -0.55 8.60 7.89 1zzgA1 GLU 225 HA 0.02 0.07 0.31 -0.75 4.29 3.94 1zzgA1 GLU 225 HB2 0.01 -0.06 0.03 -0.04 2.09 2.03 1zzgA1 GLU 225 HB3 0.02 0.04 -0.11 -0.04 1.99 1.91 1zzgA1 GLU 225 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.28 1zzgA1 GLU 225 HG3 0.01 0.00 0.00 -0.04 2.34 2.31 1zzgA1 GLU 226 H 0.02 0.53 -0.44 -0.55 8.60 8.16 1zzgA1 GLU 226 HA 0.07 0.15 0.84 -0.75 4.29 4.59 1zzgA1 GLU 226 HB2 0.03 0.08 -0.00 -0.04 2.09 2.15 1zzgA1 GLU 226 HB3 0.06 -0.04 0.12 -0.04 1.99 2.10 1zzgA1 GLU 226 HG2 0.04 0.01 -0.06 -0.04 2.34 2.30 1zzgA1 GLU 226 HG3 0.03 -0.13 -0.29 -0.04 2.34 1.91 1zzgA1 SER 227 H 0.03 0.39 -0.27 -0.55 8.46 8.06 1zzgA1 SER 227 HA 0.04 0.25 0.69 -0.75 4.49 4.71 1zzgA1 SER 227 HB2 -0.03 0.25 -0.18 -0.04 3.95 3.94 1zzgA1 SER 227 HB3 -0.03 -0.08 0.16 -0.04 3.93 3.94 1zzgA1 LEU 228 H 0.16 0.37 0.08 -0.55 8.37 8.43 1zzgA1 LEU 228 HA 0.18 0.03 0.28 -0.75 4.35 4.08 1zzgA1 LEU 228 HB2 0.45 0.03 0.06 -0.04 1.64 2.13 1zzgA1 LEU 228 HB3 0.37 -0.07 -0.04 -0.04 1.64 1.86 1zzgA1 LEU 228 HG 0.21 0.19 0.09 -0.04 1.64 2.09 1zzgA1 LEU 228 HD13 0.17 -0.00 -0.06 -0.04 0.93 1.00 1zzgA1 LEU 228 HD23 0.12 -0.02 -0.05 -0.04 0.89 0.90 1zzgA1 PRO 229 HA -0.28 0.03 0.38 -0.51 4.44 4.07 1zzgA1 PRO 229 HB2 0.35 0.10 -0.09 -0.04 2.28 2.59 1zzgA1 PRO 229 HB3 0.08 0.04 0.02 -0.04 2.02 2.12 1zzgA1 PRO 229 HG2 -0.09 0.12 -0.03 -0.04 2.03 1.99 1zzgA1 PRO 229 HG3 -0.27 -0.01 0.04 -0.04 2.03 1.74 1zzgA1 PRO 229 HD2 0.05 0.21 -0.29 -0.04 3.68 3.61 1zzgA1 PRO 229 HD3 0.22 0.05 0.06 -0.04 3.65 3.93 1zzgA1 LEU 230 H 0.03 0.33 -0.34 -0.55 8.37 7.84 1zzgA1 LEU 230 HA -0.14 0.07 0.51 -0.75 4.35 4.03 1zzgA1 LEU 230 HB2 -0.11 0.19 0.10 -0.04 1.64 1.77 1zzgA1 LEU 230 HB3 -0.16 -0.05 -0.02 -0.04 1.64 1.37 1zzgA1 LEU 230 HG -0.68 0.02 -0.01 -0.04 1.64 0.93 1zzgA1 LEU 230 HD13 -0.25 0.01 -0.04 -0.04 0.93 0.61 1zzgA1 LEU 230 HD23 -0.97 -0.02 0.02 -0.04 0.89 -0.12 1zzgA1 LYS 231 H 0.09 0.43 -0.20 -0.55 8.42 8.18 1zzgA1 LYS 231 HA 0.22 0.05 0.44 -0.75 4.32 4.28 1zzgA1 LYS 231 HB2 0.16 0.11 0.14 -0.04 1.87 2.24 1zzgA1 LYS 231 HB3 0.26 -0.08 -0.08 -0.04 1.79 1.86 1zzgA1 LYS 231 HG2 0.19 -0.06 -0.07 -0.04 1.46 1.48 1zzgA1 LYS 231 HG3 0.12 0.25 -0.12 -0.04 1.46 1.67 1zzgA1 LYS 231 HD2 0.16 -0.05 -0.14 -0.04 1.69 1.62 1zzgA1 LYS 231 HD3 0.32 -0.08 -0.08 -0.04 1.68 1.79 1zzgA1 LYS 231 HE2 0.10 -0.10 -0.08 -0.04 2.99 2.87 1zzgA1 LYS 231 HE3 0.09 0.09 -0.27 -0.04 2.99 2.86 1zzgA1 THR 232 H 0.13 0.58 -0.04 -0.55 8.28 8.40 1zzgA1 THR 232 HA -0.16 0.04 0.41 -0.75 4.39 3.92 1zzgA1 THR 232 HB 0.14 -0.02 -0.05 -0.04 4.32 4.34 1zzgA1 THR 232 HG23 0.10 0.01 -0.08 -0.04 1.22 1.21 1zzgA1 ALA 233 H 0.11 0.37 -0.41 -0.55 8.40 7.93 1zzgA1 ALA 233 HA 0.07 0.03 0.37 -0.75 4.34 4.05 1zzgA1 ALA 233 HB3 0.11 0.05 0.10 -0.04 1.41 1.64 1zzgA1 LEU 234 H 0.09 0.43 -0.36 -0.55 8.37 7.99 1zzgA1 LEU 234 HA 0.14 0.02 0.34 -0.75 4.35 4.08 1zzgA1 LEU 234 HB2 0.08 0.06 0.10 -0.04 1.64 1.84 1zzgA1 LEU 234 HB3 0.25 0.20 0.14 -0.04 1.64 2.19 1zzgA1 LEU 234 HG 0.16 -0.03 -0.31 -0.04 1.64 1.42 1zzgA1 LEU 234 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.75 1zzgA1 LEU 234 HD23 -0.03 -0.01 -0.19 -0.04 0.89 0.63 1zzgA1 LEU 235 H 0.08 0.42 -0.22 -0.55 8.37 8.10 1zzgA1 LEU 235 HA 0.15 -0.01 0.29 -0.75 4.35 4.03 1zzgA1 LEU 235 HB2 -0.25 0.11 0.11 -0.04 1.64 1.57 1zzgA1 LEU 235 HB3 -0.21 -0.01 -0.12 -0.04 1.64 1.25 1zzgA1 LEU 235 HG -0.42 0.14 -0.01 -0.04 1.64 1.31 1zzgA1 LEU 235 HD13 -1.17 -0.03 -0.12 -0.04 0.93 -0.44 1zzgA1 LEU 235 HD23 -0.37 -0.01 -0.07 -0.04 0.89 0.39 1zzgA1 LEU 236 H 0.08 0.56 -0.20 -0.55 8.37 8.25 1zzgA1 LEU 236 HA 0.13 0.03 0.29 -0.75 4.35 4.04 1zzgA1 LEU 236 HB2 0.07 0.11 0.07 -0.04 1.64 1.85 1zzgA1 LEU 236 HB3 0.18 -0.01 -0.11 -0.04 1.64 1.66 1zzgA1 LEU 236 HG -0.45 -0.01 -0.09 -0.04 1.64 1.05 1zzgA1 LEU 236 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.84 1zzgA1 LEU 236 HD23 0.08 -0.02 -0.11 -0.04 0.89 0.80 1zzgA1 HIS 237 H 0.28 0.55 -0.29 -0.55 8.41 8.41 1zzgA1 HIS 237 HA 0.67 0.01 0.37 -0.75 4.63 4.92 1zzgA1 HIS 237 HB2 0.15 0.02 0.06 -0.04 3.26 3.45 1zzgA1 HIS 237 HB3 0.12 0.08 0.15 -0.04 3.20 3.50 1zzgA1 HIS 237 HD2 0.03 -0.03 -0.09 -0.04 6.97 6.83 1zzgA1 HIS 237 HE1 0.29 0.06 -0.03 -0.04 7.75 8.03 1zzgA1 LEU 238 H 0.16 0.72 -0.12 -0.55 8.37 8.59 1zzgA1 LEU 238 HA -0.16 0.01 0.43 -0.75 4.35 3.88 1zzgA1 LEU 238 HB2 0.00 0.12 0.05 -0.04 1.64 1.77 1zzgA1 LEU 238 HB3 -0.18 -0.08 0.08 -0.04 1.64 1.42 1zzgA1 LEU 238 HG 0.00 0.24 -0.02 -0.04 1.64 1.82 1zzgA1 LEU 238 HD13 0.07 -0.04 -0.11 -0.04 0.93 0.81 1zzgA1 LEU 238 HD23 -0.36 -0.02 -0.03 -0.04 0.89 0.43 1zzgA1 HIS 239 H 0.24 0.40 -0.71 -0.55 8.41 7.80 1zzgA1 HIS 239 HA 0.07 0.12 0.85 -0.75 4.63 4.92 1zzgA1 HIS 239 HB2 0.07 0.08 0.03 -0.04 3.26 3.40 1zzgA1 HIS 239 HB3 -0.04 -0.06 0.12 -0.04 3.20 3.17 1zzgA1 HIS 239 HD2 0.01 0.00 -0.02 -0.04 6.97 6.92 1zzgA1 HIS 239 HE1 0.08 -0.09 -0.08 -0.04 7.75 7.61 1zzgA1 ARG 240 H 0.15 0.43 -0.22 -0.55 8.46 8.27 1zzgA1 ARG 240 HA 0.09 0.07 0.31 -0.75 4.34 4.06 1zzgA1 ARG 240 HB2 -0.83 -0.09 0.08 -0.04 1.90 1.02 1zzgA1 ARG 240 HB3 0.22 0.05 0.19 -0.04 1.80 2.21 1zzgA1 ARG 240 HG2 -0.11 0.14 0.07 -0.04 1.67 1.73 1zzgA1 ARG 240 HG3 -0.14 -0.05 -0.24 -0.04 1.67 1.20 1zzgA1 ARG 240 HD2 -0.16 0.03 0.03 -0.04 3.22 3.08 1zzgA1 ARG 240 HD3 -0.19 -0.07 -0.02 -0.04 3.22 2.90 1zzgA1 HIS 241 H 0.47 0.02 -0.56 -0.55 8.41 7.79 1zzgA1 HIS 241 HA -0.11 0.14 0.60 -0.75 4.63 4.50 1zzgA1 HIS 241 HB2 -0.05 -0.03 0.01 -0.04 3.26 3.15 1zzgA1 HIS 241 HB3 -0.09 -0.03 -0.02 -0.04 3.20 3.02 1zzgA1 HIS 241 HD2 -0.02 -0.04 -0.09 -0.04 6.97 6.78 1zzgA1 HIS 241 HE1 -0.14 0.42 0.18 -0.04 7.75 8.17 1zzgA1 LEU 242 H -0.34 0.34 -0.21 -0.55 8.37 7.61 1zzgA1 LEU 242 HA -0.13 0.04 0.58 -0.75 4.35 4.08 1zzgA1 LEU 242 HB2 -0.05 0.14 0.04 -0.04 1.64 1.74 1zzgA1 LEU 242 HB3 -0.05 0.07 -0.21 -0.04 1.64 1.42 1zzgA1 LEU 242 HG -0.40 -0.07 0.02 -0.04 1.64 1.16 1zzgA1 LEU 242 HD13 0.06 -0.04 -0.20 -0.04 0.93 0.71 1zzgA1 LEU 242 HD23 -0.17 -0.02 -0.02 -0.04 0.89 0.64 1zzgA1 PRO 243 HA 0.01 0.11 0.42 -0.51 4.44 4.47 1zzgA1 PRO 243 HB2 0.02 -0.06 0.05 -0.04 2.28 2.25 1zzgA1 PRO 243 HB3 0.00 0.01 0.14 -0.04 2.02 2.14 1zzgA1 PRO 243 HG2 0.01 0.07 0.15 -0.04 2.03 2.22 1zzgA1 PRO 243 HG3 0.01 -0.04 0.12 -0.04 2.03 2.07 1zzgA1 PRO 243 HD2 -0.02 0.13 0.32 -0.04 3.68 4.06 1zzgA1 PRO 243 HD3 -0.02 0.14 0.29 -0.04 3.65 4.02 1zzgA1 VAL 244 H 0.02 0.37 -0.10 -0.55 8.24 7.98 1zzgA1 VAL 244 HA 0.07 0.28 1.23 -0.75 4.13 4.96 1zzgA1 VAL 244 HB 0.02 0.07 0.03 -0.04 2.12 2.20 1zzgA1 VAL 244 HG13 0.01 -0.02 -0.25 -0.04 0.97 0.67 1zzgA1 VAL 244 HG23 0.04 -0.02 -0.18 -0.04 0.95 0.75 1zzgA1 HIS 245 H 0.11 0.71 0.16 -0.55 8.41 8.84 1zzgA1 HIS 245 HA -0.03 0.26 0.97 -0.75 4.63 5.07 1zzgA1 HIS 245 HB2 0.06 0.09 -0.15 -0.04 3.26 3.22 1zzgA1 HIS 245 HB3 -0.05 -0.08 -0.09 -0.04 3.20 2.94 1zzgA1 HIS 245 HD2 -0.22 -0.06 -0.15 -0.04 6.97 6.50 1zzgA1 HIS 245 HE1 0.07 -0.08 -0.20 -0.04 7.75 7.50 1zzgA1 VAL 246 H -0.17 0.46 0.21 -0.55 8.24 8.19 1zzgA1 VAL 246 HA -0.14 0.18 0.89 -0.75 4.13 4.30 1zzgA1 VAL 246 HB -0.40 -0.07 0.07 -0.04 2.12 1.68 1zzgA1 VAL 246 HG13 -0.18 0.00 -0.25 -0.04 0.97 0.50 1zzgA1 VAL 246 HG23 -0.45 0.01 -0.13 -0.04 0.95 0.33 1zzgA1 PHE 247 H -0.02 0.65 0.25 -0.55 8.34 8.67 1zzgA1 PHE 247 HA -0.38 0.19 0.88 -0.75 4.62 4.56 1zzgA1 PHE 247 HB2 -0.31 0.05 -0.09 -0.04 3.15 2.77 1zzgA1 PHE 247 HB3 -0.05 -0.05 0.15 -0.04 3.06 3.07 1zzgA1 PHE 247 HD2 -0.34 -0.02 -0.04 -0.04 7.28 6.84 1zzgA1 PHE 247 HE2 -0.17 -0.04 -0.20 -0.04 7.38 6.93 1zzgA1 PHE 247 HZ -0.08 -0.03 -0.15 -0.04 7.32 7.03 1zzgA1 MET 248 H -0.46 0.79 0.24 -0.55 8.47 8.50 1zzgA1 MET 248 HA -0.21 0.31 0.98 -0.75 4.52 4.85 1zzgA1 MET 248 HB2 -0.12 0.00 -0.20 -0.04 2.15 1.79 1zzgA1 MET 248 HB3 -0.18 0.05 0.03 -0.04 2.03 1.89 1zzgA1 MET 248 HG2 -0.15 -0.05 -0.50 -0.04 2.63 1.90 1zzgA1 MET 248 HG3 -0.14 -0.11 -0.53 -0.04 2.56 1.74 1zzgA1 MET 248 HE3 -0.09 -0.03 -0.29 -0.04 2.10 1.65 1zzgA1 VAL 249 H -0.24 0.59 0.36 -0.55 8.24 8.40 1zzgA1 VAL 249 HA -0.25 0.21 1.11 -0.75 4.13 4.45 1zzgA1 VAL 249 HB -0.13 0.05 0.21 -0.04 2.12 2.20 1zzgA1 VAL 249 HG13 -0.09 -0.02 -0.15 -0.04 0.97 0.66 1zzgA1 VAL 249 HG23 -0.31 0.01 -0.12 -0.04 0.95 0.49 1zzgA1 TYR 250 H 0.03 0.77 0.30 -0.55 8.29 8.84 1zzgA1 TYR 250 HA -0.10 0.07 0.85 -0.75 4.56 4.62 1zzgA1 TYR 250 HB2 -0.16 0.15 0.30 -0.04 3.06 3.31 1zzgA1 TYR 250 HB3 -0.12 -0.01 0.19 -0.04 2.98 3.01 1zzgA1 TYR 250 HD2 -0.14 0.09 -0.16 -0.04 7.15 6.89 1zzgA1 TYR 250 HE2 -0.08 0.03 -0.19 -0.04 6.85 6.56 1zzgA1 SER 251 H -0.12 0.52 0.07 -0.55 8.46 8.37 1zzgA1 SER 251 HA -0.01 0.06 0.54 -0.75 4.49 4.33 1zzgA1 SER 251 HB2 0.01 0.22 -0.07 -0.04 3.95 4.07 1zzgA1 SER 251 HB3 -0.04 -0.01 -0.18 -0.04 3.93 3.66 1zzgA1 GLU 252 H -0.02 0.14 0.21 -0.55 8.60 8.38 1zzgA1 GLU 252 HA -0.07 0.20 0.80 -0.75 4.29 4.46 1zzgA1 GLU 252 HB2 -0.04 0.02 0.08 -0.04 2.09 2.11 1zzgA1 GLU 252 HB3 -0.02 0.00 0.14 -0.04 1.99 2.07 1zzgA1 GLU 252 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 1zzgA1 GLU 252 HG3 -0.03 0.05 -0.10 -0.04 2.34 2.22 1zzgA1 ARG 253 H -0.03 0.01 0.13 -0.55 8.46 8.02 1zzgA1 ARG 253 HA -0.06 0.25 0.41 -0.75 4.34 4.19 1zzgA1 ARG 253 HB2 -0.07 -0.13 0.12 -0.04 1.90 1.78 1zzgA1 ARG 253 HB3 -0.16 0.17 0.15 -0.04 1.80 1.93 1zzgA1 ARG 253 HG2 -0.03 0.16 0.13 -0.04 1.67 1.88 1zzgA1 ARG 253 HG3 -0.01 -0.17 0.16 -0.04 1.67 1.61 1zzgA1 ARG 253 HD2 0.02 -0.01 0.11 -0.04 3.22 3.29 1zzgA1 ARG 253 HD3 0.01 -0.12 0.13 -0.04 3.22 3.20 1zzgA1 LEU 254 H -0.07 -0.03 -0.56 -0.55 8.37 7.17 1zzgA1 LEU 254 HA -0.11 0.26 0.68 -0.75 4.35 4.43 1zzgA1 LEU 254 HB2 -0.06 0.00 -0.08 -0.04 1.64 1.47 1zzgA1 LEU 254 HB3 -0.03 -0.05 0.13 -0.04 1.64 1.65 1zzgA1 LEU 254 HG -0.09 -0.04 -0.13 -0.04 1.64 1.34 1zzgA1 LEU 254 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.78 1zzgA1 LEU 254 HD23 -0.13 0.03 -0.09 -0.04 0.89 0.67 1zzgA1 SER 255 H -0.07 0.59 -0.61 -0.55 8.46 7.82 1zzgA1 SER 255 HA -0.12 0.07 0.39 -0.75 4.49 4.08 1zzgA1 SER 255 HB2 -0.22 -0.07 0.12 -0.04 3.95 3.75 1zzgA1 SER 255 HB3 -0.11 0.09 0.22 -0.04 3.93 4.09 1zzgA1 HIS 256 H 0.02 0.16 -0.47 -0.55 8.41 7.57 1zzgA1 HIS 256 HA -0.01 0.17 0.83 -0.75 4.63 4.87 1zzgA1 HIS 256 HB2 -0.09 0.12 -0.19 -0.04 3.26 3.05 1zzgA1 HIS 256 HB3 -0.07 -0.07 -0.07 -0.04 3.20 2.95 1zzgA1 HIS 256 HD2 -0.08 0.07 -0.08 -0.04 6.97 6.83 1zzgA1 HIS 256 HE1 -0.05 -0.00 -0.05 -0.04 7.75 7.61 1zzgA1 LEU 257 H 0.05 0.50 -0.19 -0.55 8.37 8.18 1zzgA1 LEU 257 HA 0.16 0.03 0.44 -0.75 4.35 4.21 1zzgA1 LEU 257 HB2 0.04 -0.01 0.09 -0.04 1.64 1.72 1zzgA1 LEU 257 HB3 0.15 0.14 0.09 -0.04 1.64 1.99 1zzgA1 LEU 257 HG 0.43 -0.03 -0.20 -0.04 1.64 1.79 1zzgA1 LEU 257 HD13 -0.07 -0.01 -0.03 -0.04 0.93 0.78 1zzgA1 LEU 257 HD23 0.15 0.00 -0.08 -0.04 0.89 0.92 1zzgA1 PRO 258 HA 0.47 0.06 0.41 -0.51 4.44 4.87 1zzgA1 PRO 258 HB2 0.10 0.03 0.04 -0.04 2.28 2.41 1zzgA1 PRO 258 HB3 0.23 0.05 0.20 -0.04 2.02 2.45 1zzgA1 PRO 258 HG2 0.01 0.12 0.10 -0.04 2.03 2.22 1zzgA1 PRO 258 HG3 0.13 0.02 0.10 -0.04 2.03 2.24 1zzgA1 PRO 258 HD2 0.04 0.24 -0.22 -0.04 3.68 3.70 1zzgA1 PRO 258 HD3 0.09 0.23 0.13 -0.04 3.65 4.06 1zzgA1 SER 259 H 0.12 0.23 -0.36 -0.55 8.46 7.90 1zzgA1 SER 259 HA 0.05 0.07 0.39 -0.75 4.49 4.24 1zzgA1 SER 259 HB2 0.11 0.15 0.07 -0.04 3.95 4.25 1zzgA1 SER 259 HB3 0.06 -0.05 -0.01 -0.04 3.93 3.89 1zzgA1 TRP 260 H 0.29 0.37 -0.25 -0.55 7.97 7.84 1zzgA1 TRP 260 HA -0.06 -0.07 0.39 -0.75 4.62 4.13 1zzgA1 TRP 260 HB2 -0.02 0.05 -0.04 -0.04 3.23 3.18 1zzgA1 TRP 260 HB3 0.00 0.21 0.15 -0.04 3.23 3.55 1zzgA1 TRP 260 HD1 -0.06 -0.16 -0.16 -0.04 7.22 6.79 1zzgA1 TRP 260 HE1 -0.10 -0.04 -0.02 -0.04 10.20 10.00 1zzgA1 TRP 260 HE3 0.01 0.08 -0.12 -0.04 7.59 7.53 1zzgA1 TRP 260 HZ2 -0.13 -0.01 -0.04 -0.04 7.44 7.22 1zzgA1 TRP 260 HZ3 0.04 0.01 -0.07 -0.04 7.13 7.07 1zzgA1 TRP 260 HH2 -0.01 0.24 0.05 -0.04 7.19 7.43 1zzgA1 PHE 261 H 0.26 0.52 -0.15 -0.55 8.34 8.42 1zzgA1 PHE 261 HA -0.83 0.03 0.40 -0.75 4.62 3.46 1zzgA1 PHE 261 HB2 -0.54 -0.02 0.02 -0.04 3.15 2.57 1zzgA1 PHE 261 HB3 -0.54 0.12 0.10 -0.04 3.06 2.70 1zzgA1 PHE 261 HD2 -0.44 0.01 -0.11 -0.04 7.28 6.70 1zzgA1 PHE 261 HE2 -0.18 0.05 -0.11 -0.04 7.38 7.10 1zzgA1 PHE 261 HZ -0.01 0.06 -0.11 -0.04 7.32 7.22 1zzgA1 VAL 262 H -0.09 0.56 -0.15 -0.55 8.24 8.01 1zzgA1 VAL 262 HA -0.30 0.02 0.42 -0.75 4.13 3.52 1zzgA1 VAL 262 HB -0.06 0.07 0.17 -0.04 2.12 2.26 1zzgA1 VAL 262 HG13 -0.06 -0.00 -0.04 -0.04 0.97 0.83 1zzgA1 VAL 262 HG23 0.04 0.06 -0.08 -0.04 0.95 0.93 1zzgA1 GLN 263 H -0.27 0.44 -0.17 -0.55 8.47 7.93 1zzgA1 GLN 263 HA -0.20 0.02 0.48 -0.75 4.36 3.89 1zzgA1 GLN 263 HB2 -0.15 -0.04 0.10 -0.04 2.15 2.01 1zzgA1 GLN 263 HB3 -0.31 0.13 0.14 -0.04 2.02 1.94 1zzgA1 GLN 263 HG2 -0.31 0.09 -0.41 -0.04 2.40 1.73 1zzgA1 GLN 263 HG3 -0.17 -0.02 0.02 -0.04 2.39 2.17 1zzgA1 GLN 263 HE21 -0.04 -0.33 0.02 -0.04 6.97 6.58 1zzgA1 GLN 263 HE22 -0.08 0.11 0.00 -0.04 7.69 7.68 1zzgA1 LEU 264 H -0.75 0.48 -0.11 -0.55 8.37 7.45 1zzgA1 LEU 264 HA -0.71 -0.04 0.38 -0.75 4.35 3.22 1zzgA1 LEU 264 HB2 -1.42 0.00 0.11 -0.04 1.64 0.29 1zzgA1 LEU 264 HB3 -1.07 0.06 0.19 -0.04 1.64 0.79 1zzgA1 LEU 264 HG -0.62 0.05 -0.32 -0.04 1.64 0.71 1zzgA1 LEU 264 HD13 -1.16 0.00 -0.01 -0.04 0.93 -0.27 1zzgA1 LEU 264 HD23 -0.59 -0.00 -0.21 -0.04 0.89 0.04 1zzgA1 HIS 265 H -0.80 0.78 -0.07 -0.55 8.41 7.78 1zzgA1 HIS 265 HA -0.43 0.05 0.45 -0.75 4.63 3.94 1zzgA1 HIS 265 HB2 -1.43 -0.03 0.06 -0.04 3.26 1.82 1zzgA1 HIS 265 HB3 -0.69 -0.02 0.17 -0.04 3.20 2.61 1zzgA1 HIS 265 HD2 -0.03 -0.03 -0.08 -0.04 6.97 6.78 1zzgA1 HIS 265 HE1 0.12 0.02 -0.09 -0.04 7.75 7.75 1zzgA1 ASP 266 H -0.22 0.56 0.11 -0.55 8.40 8.31 1zzgA1 ASP 266 HA -0.12 0.10 0.46 -0.75 4.63 4.32 1zzgA1 ASP 266 HB2 -0.13 0.13 0.27 -0.04 2.71 2.94 1zzgA1 ASP 266 HB3 -0.07 -0.06 0.02 -0.04 2.70 2.55 1zzgA1 GLU 267 H -0.20 0.42 0.03 -0.55 8.60 8.30 1zzgA1 GLU 267 HA -0.09 0.02 0.47 -0.75 4.29 3.94 1zzgA1 GLU 267 HB2 -0.15 -0.02 0.20 -0.04 2.09 2.08 1zzgA1 GLU 267 HB3 -0.15 0.04 0.00 -0.04 1.99 1.84 1zzgA1 GLU 267 HG2 -0.06 0.06 0.05 -0.04 2.34 2.35 1zzgA1 GLU 267 HG3 -0.06 -0.02 0.09 -0.04 2.34 2.31 1zzgA1 SER 268 H -0.25 0.27 -0.37 -0.55 8.46 7.56 1zzgA1 SER 268 HA -0.14 0.13 0.58 -0.75 4.49 4.30 1zzgA1 SER 268 HB2 -0.29 0.10 0.22 -0.04 3.95 3.94 1zzgA1 SER 268 HB3 -0.23 -0.09 0.08 -0.04 3.93 3.64 1zzgA1 LEU 269 H -0.25 0.54 0.03 -0.55 8.37 8.14 1zzgA1 LEU 269 HA -0.03 0.15 0.73 -0.75 4.35 4.44 1zzgA1 LEU 269 HB2 -0.25 0.07 0.06 -0.04 1.64 1.48 1zzgA1 LEU 269 HB3 0.24 -0.06 0.05 -0.04 1.64 1.83 1zzgA1 LEU 269 HG -0.33 -0.01 -0.04 -0.04 1.64 1.22 1zzgA1 LEU 269 HD13 -0.61 -0.02 -0.03 -0.04 0.93 0.23 1zzgA1 LEU 269 HD23 -0.26 0.07 -0.27 -0.04 0.89 0.38 1zzgA1 GLY 270 H -0.09 0.48 -0.09 -0.55 8.43 8.19 1zzgA1 GLY 270 HA2 0.01 0.26 0.79 -0.51 4.01 4.56 1zzgA1 GLY 270 HA3 -0.03 -0.05 0.43 -0.51 4.01 3.85 1zzgA1 LYS 271 H 0.03 0.55 0.10 -0.55 8.42 8.55 1zzgA1 LYS 271 HA -0.00 0.06 0.84 -0.75 4.32 4.47 1zzgA1 LYS 271 HB2 0.03 0.03 -0.23 -0.04 1.87 1.66 1zzgA1 LYS 271 HB3 0.01 -0.10 0.03 -0.04 1.79 1.69 1zzgA1 LYS 271 HG2 -0.03 -0.09 -1.05 -0.04 1.46 0.25 1zzgA1 LYS 271 HG3 -0.03 0.21 -0.19 -0.04 1.46 1.40 1zzgA1 LYS 271 HD2 -0.01 -0.14 0.03 -0.04 1.69 1.53 1zzgA1 LYS 271 HD3 -0.01 -0.10 0.06 -0.04 1.68 1.59 1zzgA1 LYS 271 HE2 -0.02 -0.33 -0.07 -0.04 2.99 2.52 1zzgA1 LYS 271 HE3 -0.04 0.12 0.04 -0.04 2.99 3.07 1zzgA1 VAL 272 H 0.01 0.10 0.15 -0.55 8.24 7.95 1zzgA1 VAL 272 HA 0.00 0.22 0.64 -0.75 4.13 4.24 1zzgA1 VAL 272 HB 0.01 -0.06 0.16 -0.04 2.12 2.19 1zzgA1 VAL 272 HG13 0.01 0.06 -0.21 -0.04 0.97 0.79 1zzgA1 VAL 272 HG23 0.00 -0.02 -0.04 -0.04 0.95 0.85 1zzgA1 ASP 273 H 0.01 0.62 0.26 -0.55 8.40 8.75 1zzgA1 ASP 273 HA 0.05 0.22 0.59 -0.75 4.63 4.73 1zzgA1 ASP 273 HB2 0.06 0.14 0.27 -0.04 2.71 3.14 1zzgA1 ASP 273 HB3 0.05 0.13 0.10 -0.04 2.70 2.94 1zzgA1 ARG 274 H 0.05 0.54 0.34 -0.55 8.46 8.84 1zzgA1 ARG 274 HA 0.03 0.08 0.47 -0.75 4.34 4.16 1zzgA1 ARG 274 HB2 0.04 0.03 0.16 -0.04 1.90 2.09 1zzgA1 ARG 274 HB3 0.03 -0.04 0.15 -0.04 1.80 1.90 1zzgA1 ARG 274 HG2 0.03 -0.05 0.05 -0.04 1.67 1.67 1zzgA1 ARG 274 HG3 0.04 0.25 0.08 -0.04 1.67 2.01 1zzgA1 ARG 274 HD2 0.03 -0.05 0.04 -0.04 3.22 3.20 1zzgA1 ARG 274 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 1zzgA1 GLN 275 H 0.02 0.06 -0.45 -0.55 8.47 7.55 1zzgA1 GLN 275 HA 0.01 0.20 0.80 -0.75 4.36 4.62 1zzgA1 GLN 275 HB2 0.02 -0.00 0.04 -0.04 2.15 2.16 1zzgA1 GLN 275 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 1zzgA1 GLN 275 HG2 0.02 0.01 -0.00 -0.04 2.40 2.39 1zzgA1 GLN 275 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 1zzgA1 GLN 275 HE21 0.03 0.00 -0.13 -0.04 6.97 6.83 1zzgA1 GLN 275 HE22 0.02 0.00 -0.08 -0.04 7.69 7.60 1zzgA1 GLY 276 H 0.01 0.56 -0.28 -0.55 8.43 8.17 1zzgA1 GLY 276 HA2 0.01 0.05 0.25 -0.51 4.01 3.81 1zzgA1 GLY 276 HA3 0.01 0.07 0.45 -0.51 4.01 4.02 1zzgA1 GLN 277 H 0.00 -0.03 -0.24 -0.55 8.47 7.66 1zzgA1 GLN 277 HA -0.01 0.16 0.82 -0.75 4.36 4.58 1zzgA1 GLN 277 HB2 -0.02 -0.04 -0.01 -0.04 2.15 2.04 1zzgA1 GLN 277 HB3 -0.03 0.10 0.00 -0.04 2.02 2.06 1zzgA1 GLN 277 HG2 -0.00 -0.02 -0.23 -0.04 2.40 2.11 1zzgA1 GLN 277 HG3 -0.01 0.01 -0.05 -0.04 2.39 2.30 1zzgA1 GLN 277 HE21 -0.00 -0.05 -0.07 -0.04 6.97 6.81 1zzgA1 GLN 277 HE22 -0.00 0.25 -0.18 -0.04 7.69 7.72 1zzgA1 ARG 278 H -0.02 0.11 0.18 -0.55 8.46 8.18 1zzgA1 ARG 278 HA -0.01 0.11 0.61 -0.75 4.34 4.29 1zzgA1 ARG 278 HB2 -0.02 -0.04 0.18 -0.04 1.90 1.98 1zzgA1 ARG 278 HB3 -0.02 0.09 -0.01 -0.04 1.80 1.82 1zzgA1 ARG 278 HG2 -0.01 0.00 -0.02 -0.04 1.67 1.60 1zzgA1 ARG 278 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.64 1zzgA1 ARG 278 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.19 1zzgA1 ARG 278 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.20 1zzgA1 VAL 279 H -0.02 0.73 0.45 -0.55 8.24 8.86 1zzgA1 VAL 279 HA -0.13 0.20 0.97 -0.75 4.13 4.42 1zzgA1 VAL 279 HB -0.31 -0.07 0.15 -0.04 2.12 1.86 1zzgA1 VAL 279 HG13 -0.09 0.02 -0.24 -0.04 0.97 0.62 1zzgA1 VAL 279 HG23 0.08 0.10 -0.04 -0.04 0.95 1.05 1zzgA1 GLY 280 H -0.33 0.12 0.10 -0.55 8.43 7.78 1zzgA1 GLY 280 HA2 0.19 -0.04 0.31 -0.51 4.01 3.96 1zzgA1 GLY 280 HA3 0.04 0.16 0.82 -0.51 4.01 4.52 1zzgA1 THR 281 H 0.31 0.08 0.08 -0.55 8.28 8.21 1zzgA1 THR 281 HA 0.08 0.29 0.86 -0.75 4.39 4.87 1zzgA1 THR 281 HB 0.20 0.04 -0.23 -0.04 4.32 4.29 1zzgA1 THR 281 HG23 0.11 0.04 -0.15 -0.04 1.22 1.17 1zzgA1 THR 282 H 0.10 0.87 0.29 -0.55 8.28 8.99 1zzgA1 THR 282 HA 0.10 0.04 0.74 -0.75 4.39 4.52 1zzgA1 THR 282 HB 0.06 0.04 0.22 -0.04 4.32 4.59 1zzgA1 THR 282 HG23 0.04 -0.02 -0.13 -0.04 1.22 1.07 1zzgA1 ALA 283 H 0.14 0.14 0.21 -0.55 8.40 8.34 1zzgA1 ALA 283 HA 0.03 0.34 0.67 -0.75 4.34 4.63 1zzgA1 ALA 283 HB3 -0.04 -0.03 0.09 -0.04 1.41 1.39 1zzgA1 VAL 284 H -0.00 0.61 0.36 -0.55 8.24 8.66 1zzgA1 VAL 284 HA 0.04 0.18 0.90 -0.75 4.13 4.50 1zzgA1 VAL 284 HB 0.03 -0.09 0.04 -0.04 2.12 2.06 1zzgA1 VAL 284 HG13 0.10 0.01 -0.13 -0.04 0.97 0.91 1zzgA1 VAL 284 HG23 0.05 0.05 -0.20 -0.04 0.95 0.81 1zzgA1 PRO 285 HA 0.12 0.19 0.68 -0.51 4.44 4.92 1zzgA1 PRO 285 HB2 0.05 -0.00 -0.04 -0.04 2.28 2.24 1zzgA1 PRO 285 HB3 0.09 -0.00 -0.08 -0.04 2.02 1.98 1zzgA1 PRO 285 HG2 0.03 0.02 0.08 -0.04 2.03 2.11 1zzgA1 PRO 285 HG3 0.03 0.01 0.03 -0.04 2.03 2.06 1zzgA1 PRO 285 HD2 0.04 0.11 0.23 -0.04 3.68 4.02 1zzgA1 PRO 285 HD3 0.04 0.20 0.12 -0.04 3.65 3.97 1zzgA1 ALA 286 H 0.01 0.53 0.44 -0.55 8.40 8.83 1zzgA1 ALA 286 HA -0.02 0.09 0.63 -0.75 4.34 4.28 1zzgA1 ALA 286 HB3 0.03 0.01 -0.14 -0.04 1.41 1.27 1zzgA1 LEU 287 H -0.10 0.18 0.19 -0.55 8.37 8.10 1zzgA1 LEU 287 HA -0.21 0.28 1.08 -0.75 4.35 4.75 1zzgA1 LEU 287 HB2 -0.12 -0.10 0.08 -0.04 1.64 1.46 1zzgA1 LEU 287 HB3 -0.16 0.09 0.07 -0.04 1.64 1.60 1zzgA1 LEU 287 HG -0.09 -0.08 -0.21 -0.04 1.64 1.22 1zzgA1 LEU 287 HD13 -0.12 0.03 0.07 -0.04 0.93 0.87 1zzgA1 LEU 287 HD23 -0.11 0.08 0.16 -0.04 0.89 0.98 1zzgA1 GLY 288 H -0.50 0.78 0.21 -0.55 8.43 8.37 1zzgA1 GLY 288 HA2 -0.63 0.01 0.81 -0.51 4.01 3.69 1zzgA1 GLY 288 HA3 -2.40 0.11 0.16 -0.51 4.01 1.38 1zzgA1 PRO 289 HA -0.23 0.06 0.34 -0.51 4.44 4.09 1zzgA1 PRO 289 HB2 0.11 0.05 0.03 -0.04 2.28 2.43 1zzgA1 PRO 289 HB3 0.18 0.07 0.04 -0.04 2.02 2.27 1zzgA1 PRO 289 HG2 0.02 0.04 -0.03 -0.04 2.03 2.01 1zzgA1 PRO 289 HG3 0.05 0.07 0.02 -0.04 2.03 2.12 1zzgA1 PRO 289 HD2 -0.07 0.10 0.36 -0.04 3.68 4.03 1zzgA1 PRO 289 HD3 0.01 0.13 0.03 -0.04 3.65 3.78 1zzgA1 LYS 290 H -0.11 0.20 -0.19 -0.55 8.42 7.77 1zzgA1 LYS 290 HA 0.07 0.10 0.29 -0.75 4.32 4.02 1zzgA1 LYS 290 HB2 -0.05 0.06 0.04 -0.04 1.87 1.88 1zzgA1 LYS 290 HB3 -0.06 0.02 0.04 -0.04 1.79 1.74 1zzgA1 LYS 290 HG2 -0.11 -0.05 -0.13 -0.04 1.46 1.13 1zzgA1 LYS 290 HG3 -0.07 0.02 -0.19 -0.04 1.46 1.18 1zzgA1 LYS 290 HD2 -0.08 0.01 -0.04 -0.04 1.69 1.54 1zzgA1 LYS 290 HD3 -0.06 0.03 -0.04 -0.04 1.68 1.56 1zzgA1 LYS 290 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.84 1zzgA1 LYS 290 HE3 -0.10 -0.01 -0.07 -0.04 2.99 2.78 1zzgA1 ASP 291 H -0.11 0.61 -0.10 -0.55 8.40 8.25 1zzgA1 ASP 291 HA -0.04 0.14 0.59 -0.75 4.63 4.57 1zzgA1 ASP 291 HB2 -0.09 0.29 0.14 -0.04 2.71 3.01 1zzgA1 ASP 291 HB3 -0.04 -0.08 0.15 -0.04 2.70 2.69 1zzgA1 GLN 292 H -0.02 0.74 -0.34 -0.55 8.47 8.31 1zzgA1 GLN 292 HA -0.09 0.02 0.54 -0.75 4.36 4.07 1zzgA1 GLN 292 HB2 -0.23 0.13 0.05 -0.04 2.15 2.06 1zzgA1 GLN 292 HB3 -0.19 0.00 0.09 -0.04 2.02 1.88 1zzgA1 GLN 292 HG2 0.05 -0.00 0.01 -0.04 2.40 2.42 1zzgA1 GLN 292 HG3 0.01 -0.11 0.05 -0.04 2.39 2.30 1zzgA1 GLN 292 HE21 0.05 -0.02 0.00 -0.04 6.97 6.96 1zzgA1 GLN 292 HE22 -0.11 0.02 -0.01 -0.04 7.69 7.55 1zzgA1 HIS 293 H 0.05 0.36 -0.39 -0.55 8.41 7.88 1zzgA1 HIS 293 HA -0.05 0.18 0.75 -0.75 4.63 4.75 1zzgA1 HIS 293 HB2 -0.05 0.17 0.18 -0.04 3.26 3.53 1zzgA1 HIS 293 HB3 -0.04 -0.02 0.19 -0.04 3.20 3.30 1zzgA1 HIS 293 HD2 -0.04 0.06 -0.07 -0.04 6.97 6.87 1zzgA1 HIS 293 HE1 -0.01 -0.00 -0.06 -0.04 7.75 7.65 1zzgA1 ALA 294 H -0.09 0.05 -0.43 -0.55 8.40 7.39 1zzgA1 ALA 294 HA -0.05 0.13 0.47 -0.75 4.34 4.13 1zzgA1 ALA 294 HB3 -0.05 0.03 -0.02 -0.04 1.41 1.33 1zzgA1 GLN 295 H -0.17 0.33 0.28 -0.55 8.47 8.36 1zzgA1 GLN 295 HA -0.35 0.28 1.09 -0.75 4.36 4.62 1zzgA1 GLN 295 HB2 -0.29 0.00 0.08 -0.04 2.15 1.91 1zzgA1 GLN 295 HB3 -0.69 0.04 0.04 -0.04 2.02 1.37 1zzgA1 GLN 295 HG2 -0.13 0.08 -0.10 -0.04 2.40 2.21 1zzgA1 GLN 295 HG3 -0.10 -0.10 -0.09 -0.04 2.39 2.06 1zzgA1 GLN 295 HE21 0.03 0.47 0.19 -0.04 6.97 7.62 1zzgA1 GLN 295 HE22 -0.02 -0.16 0.07 -0.04 7.69 7.54 1zzgA1 VAL 296 H -0.25 0.47 0.25 -0.55 8.24 8.15 1zzgA1 VAL 296 HA -0.26 0.08 0.35 -0.75 4.13 3.54 1zzgA1 VAL 296 HB -0.12 0.06 0.19 -0.04 2.12 2.21 1zzgA1 VAL 296 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.82 1zzgA1 VAL 296 HG23 0.05 0.04 -0.08 -0.04 0.95 0.92 1zzgA1 GLN 297 H -0.19 0.07 -0.41 -0.55 8.47 7.40 1zzgA1 GLN 297 HA -0.08 0.09 0.34 -0.75 4.36 3.96 1zzgA1 GLN 297 HB2 -0.09 0.03 -0.01 -0.04 2.15 2.04 1zzgA1 GLN 297 HB3 -0.12 0.01 -0.07 -0.04 2.02 1.79 1zzgA1 GLN 297 HG2 -0.06 0.01 -0.08 -0.04 2.40 2.23 1zzgA1 GLN 297 HG3 -0.07 0.03 -0.30 -0.04 2.39 2.01 1zzgA1 GLN 297 HE21 -0.03 0.04 -0.03 -0.04 6.97 6.90 1zzgA1 GLN 297 HE22 -0.04 0.02 -0.13 -0.04 7.69 7.49 1zzgA1 LEU 298 H -0.26 0.18 -0.29 -0.55 8.37 7.45 1zzgA1 LEU 298 HA -0.06 0.04 0.39 -0.75 4.35 3.96 1zzgA1 LEU 298 HB2 -0.12 -0.04 0.08 -0.04 1.64 1.53 1zzgA1 LEU 298 HB3 -0.33 0.16 0.14 -0.04 1.64 1.57 1zzgA1 LEU 298 HG 0.10 0.07 -0.36 -0.04 1.64 1.41 1zzgA1 LEU 298 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 1zzgA1 LEU 298 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1zzgA1 PHE 299 H -0.38 0.26 -0.18 -0.55 8.34 7.48 1zzgA1 PHE 299 HA -0.02 0.08 0.33 -0.75 4.62 4.25 1zzgA1 PHE 299 HB2 -0.04 0.03 0.04 -0.04 3.15 3.14 1zzgA1 PHE 299 HB3 -0.03 0.00 -0.03 -0.04 3.06 2.96 1zzgA1 PHE 299 HD2 -0.03 0.01 -0.16 -0.04 7.28 7.05 1zzgA1 PHE 299 HE2 -0.04 -0.04 -0.16 -0.04 7.38 7.10 1zzgA1 PHE 299 HZ -0.04 -0.00 -0.14 -0.04 7.32 7.09 1zzgA1 ARG 300 H 0.03 0.39 -0.31 -0.55 8.46 8.02 1zzgA1 ARG 300 HA 0.03 0.09 0.52 -0.75 4.34 4.22 1zzgA1 ARG 300 HB2 -0.02 0.03 0.15 -0.04 1.90 2.01 1zzgA1 ARG 300 HB3 -0.02 -0.04 -0.03 -0.04 1.80 1.67 1zzgA1 ARG 300 HG2 0.03 -0.00 -0.06 -0.04 1.67 1.59 1zzgA1 ARG 300 HG3 -0.03 -0.13 -0.11 -0.04 1.67 1.37 1zzgA1 ARG 300 HD2 -0.01 0.13 -0.09 -0.04 3.22 3.20 1zzgA1 ARG 300 HD3 -0.02 -0.13 -0.20 -0.04 3.22 2.83 1zzgA1 GLU 301 H -0.00 0.36 0.04 -0.55 8.60 8.45 1zzgA1 GLU 301 HA -0.00 0.27 1.02 -0.75 4.29 4.83 1zzgA1 GLU 301 HB2 -0.02 -0.03 0.01 -0.04 2.09 2.01 1zzgA1 GLU 301 HB3 -0.01 -0.06 0.13 -0.04 1.99 2.01 1zzgA1 GLU 301 HG2 -0.02 0.13 -0.27 -0.04 2.34 2.13 1zzgA1 GLU 301 HG3 -0.02 -0.03 -0.11 -0.04 2.34 2.14 1zzgA1 GLY 302 H 0.02 0.39 -0.03 -0.55 8.43 8.26 1zzgA1 GLY 302 HA2 0.01 0.01 0.64 -0.51 4.01 4.15 1zzgA1 GLY 302 HA3 0.03 0.00 0.40 -0.51 4.01 3.93 1zzgA1 PRO 303 HA 0.02 0.04 0.37 -0.51 4.44 4.36 1zzgA1 PRO 303 HB2 0.03 -0.03 -0.00 -0.04 2.28 2.23 1zzgA1 PRO 303 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 1zzgA1 PRO 303 HG2 0.02 0.01 0.07 -0.04 2.03 2.08 1zzgA1 PRO 303 HG3 0.01 0.04 0.08 -0.04 2.03 2.13 1zzgA1 PRO 303 HD2 0.03 0.07 0.16 -0.04 3.68 3.91 1zzgA1 PRO 303 HD3 0.02 0.08 0.23 -0.04 3.65 3.94 1zzgA1 LEU 304 H 0.02 0.12 0.08 -0.55 8.37 8.04 1zzgA1 LEU 304 HA 0.02 0.19 0.67 -0.75 4.35 4.47 1zzgA1 LEU 304 HB2 0.02 -0.08 0.25 -0.04 1.64 1.78 1zzgA1 LEU 304 HB3 0.02 0.03 0.20 -0.04 1.64 1.85 1zzgA1 LEU 304 HG 0.01 -0.01 0.01 -0.04 1.64 1.61 1zzgA1 LEU 304 HD13 0.01 0.01 0.07 -0.04 0.93 0.98 1zzgA1 LEU 304 HD23 0.01 0.12 -0.20 -0.04 0.89 0.78 1zzgA1 ASP 305 H 0.02 0.41 -0.33 -0.55 8.40 7.95 1zzgA1 ASP 305 HA -0.01 0.23 0.90 -0.75 4.63 5.00 1zzgA1 ASP 305 HB2 -0.00 -0.01 0.21 -0.04 2.71 2.87 1zzgA1 ASP 305 HB3 0.01 -0.02 -0.10 -0.04 2.70 2.55 1zzgA1 LYS 306 H -0.02 0.20 -0.05 -0.55 8.42 7.99 1zzgA1 LYS 306 HA -0.02 0.40 0.99 -0.75 4.32 4.93 1zzgA1 LYS 306 HB2 -0.12 0.00 -0.09 -0.04 1.87 1.62 1zzgA1 LYS 306 HB3 -0.14 -0.05 -0.14 -0.04 1.79 1.42 1zzgA1 LYS 306 HG2 -0.01 0.01 -0.21 -0.04 1.46 1.21 1zzgA1 LYS 306 HG3 0.00 -0.15 -0.55 -0.04 1.46 0.73 1zzgA1 LYS 306 HD2 0.02 0.09 -0.12 -0.04 1.69 1.64 1zzgA1 LYS 306 HD3 -0.25 -0.06 -0.16 -0.04 1.68 1.16 1zzgA1 LYS 306 HE2 0.44 -0.05 -0.16 -0.04 2.99 3.18 1zzgA1 LYS 306 HE3 0.15 -0.02 -0.14 -0.04 2.99 2.94 1zzgA1 LEU 307 H 0.00 0.49 0.29 -0.55 8.37 8.61 1zzgA1 LEU 307 HA -0.16 0.27 0.85 -0.75 4.35 4.56 1zzgA1 LEU 307 HB2 -0.22 0.05 0.02 -0.04 1.64 1.45 1zzgA1 LEU 307 HB3 0.08 -0.01 0.17 -0.04 1.64 1.84 1zzgA1 LEU 307 HG 0.19 -0.07 -0.38 -0.04 1.64 1.35 1zzgA1 LEU 307 HD13 -0.38 0.04 -0.14 -0.04 0.93 0.41 1zzgA1 LEU 307 HD23 0.02 -0.00 -0.26 -0.04 0.89 0.60 1zzgA1 LEU 308 H -0.11 0.75 0.28 -0.55 8.37 8.74 1zzgA1 LEU 308 HA -0.23 0.20 1.19 -0.75 4.35 4.75 1zzgA1 LEU 308 HB2 -0.20 0.01 0.02 -0.04 1.64 1.43 1zzgA1 LEU 308 HB3 -0.30 -0.04 -0.11 -0.04 1.64 1.15 1zzgA1 LEU 308 HG -0.44 -0.06 -0.27 -0.04 1.64 0.84 1zzgA1 LEU 308 HD13 -0.21 0.05 -0.25 -0.04 0.93 0.47 1zzgA1 LEU 308 HD23 -0.86 -0.01 -0.15 -0.04 0.89 -0.17 1zzgA1 ALA 309 H -0.36 0.76 0.32 -0.55 8.40 8.58 1zzgA1 ALA 309 HA -1.06 0.24 0.95 -0.75 4.34 3.71 1zzgA1 ALA 309 HB3 -0.38 -0.01 -0.00 -0.04 1.41 0.98 1zzgA1 LEU 310 H -0.56 0.57 0.37 -0.55 8.37 8.21 1zzgA1 LEU 310 HA -0.36 0.29 1.07 -0.75 4.35 4.60 1zzgA1 LEU 310 HB2 -0.48 0.08 0.11 -0.04 1.64 1.30 1zzgA1 LEU 310 HB3 -0.40 -0.04 -0.09 -0.04 1.64 1.06 1zzgA1 LEU 310 HG -0.02 -0.02 -0.10 -0.04 1.64 1.46 1zzgA1 LEU 310 HD13 -0.16 0.03 -0.36 -0.04 0.93 0.40 1zzgA1 LEU 310 HD23 -0.09 -0.00 -0.14 -0.04 0.89 0.61 1zzgA1 VAL 311 H -0.40 0.73 0.34 -0.55 8.24 8.36 1zzgA1 VAL 311 HA -0.35 0.29 0.90 -0.75 4.13 4.21 1zzgA1 VAL 311 HB -0.34 -0.12 0.18 -0.04 2.12 1.80 1zzgA1 VAL 311 HG13 -0.14 -0.00 -0.16 -0.04 0.97 0.63 1zzgA1 VAL 311 HG23 -0.51 0.01 -0.14 -0.04 0.95 0.27 1zzgA1 ILE 312 H -0.43 0.64 0.31 -0.55 8.25 8.21 1zzgA1 ILE 312 HA -0.12 0.18 1.10 -0.75 4.18 4.59 1zzgA1 ILE 312 HB -0.76 -0.03 0.01 -0.04 1.89 1.08 1zzgA1 ILE 312 HG12 -0.43 -0.00 -0.22 -0.04 1.49 0.80 1zzgA1 ILE 312 HG13 -0.52 -0.08 -0.64 -0.04 1.21 -0.07 1zzgA1 ILE 312 HG23 -0.05 0.06 -0.11 -0.04 0.93 0.79 1zzgA1 ILE 312 HD13 -0.56 -0.00 -0.19 -0.04 0.88 0.09 1zzgA1 PRO 313 HA 0.11 0.15 0.54 -0.51 4.44 4.73 1zzgA1 PRO 313 HB2 0.29 0.03 -0.00 -0.04 2.28 2.56 1zzgA1 PRO 313 HB3 0.12 -0.06 -0.00 -0.04 2.02 2.04 1zzgA1 PRO 313 HG2 0.17 0.00 0.05 -0.04 2.03 2.21 1zzgA1 PRO 313 HG3 0.16 0.05 0.12 -0.04 2.03 2.32 1zzgA1 PRO 313 HD2 0.01 0.09 0.32 -0.04 3.68 4.06 1zzgA1 PRO 313 HD3 0.03 0.09 0.12 -0.04 3.65 3.84 1zzgA1 GLU 314 H 0.15 0.39 0.09 -0.55 8.60 8.68 1zzgA1 GLU 314 HA 0.28 0.16 0.96 -0.75 4.29 4.93 1zzgA1 GLU 314 HB2 0.06 0.08 0.13 -0.04 2.09 2.32 1zzgA1 GLU 314 HB3 0.05 -0.06 0.12 -0.04 1.99 2.07 1zzgA1 GLU 314 HG2 0.17 -0.01 -0.14 -0.04 2.34 2.33 1zzgA1 GLU 314 HG3 0.21 0.08 -0.17 -0.04 2.34 2.43 1zzgA1 ALA 315 H 0.05 0.11 0.12 -0.55 8.40 8.13 1zzgA1 ALA 315 HA -0.66 0.08 0.63 -0.75 4.34 3.64 1zzgA1 ALA 315 HB3 -0.14 0.06 0.02 -0.04 1.41 1.30 1zzgA1 PRO 316 HA -0.26 0.08 0.67 -0.51 4.44 4.42 1zzgA1 PRO 316 HB2 -0.12 -0.00 -0.18 -0.04 2.28 1.93 1zzgA1 PRO 316 HB3 -0.36 -0.02 0.03 -0.04 2.02 1.64 1zzgA1 PRO 316 HG2 -0.24 0.08 -0.13 -0.04 2.03 1.71 1zzgA1 PRO 316 HG3 -0.24 -0.07 0.00 -0.04 2.03 1.69 1zzgA1 PRO 316 HD2 -0.49 0.18 0.22 -0.04 3.68 3.55 1zzgA1 PRO 316 HD3 -1.69 0.12 0.08 -0.04 3.65 2.12 1zzgA1 LEU 317 H -0.04 0.11 0.18 -0.55 8.37 8.07 1zzgA1 LEU 317 HA -0.05 0.16 0.66 -0.75 4.35 4.37 1zzgA1 LEU 317 HB2 0.01 0.00 0.15 -0.04 1.64 1.76 1zzgA1 LEU 317 HB3 0.00 0.04 0.08 -0.04 1.64 1.73 1zzgA1 LEU 317 HG 0.02 -0.09 0.09 -0.04 1.64 1.62 1zzgA1 LEU 317 HD13 0.08 0.07 0.09 -0.04 0.93 1.12 1zzgA1 LEU 317 HD23 0.01 0.00 -0.14 -0.04 0.89 0.72 1zzgA1 GLU 318 H -0.02 0.06 0.02 -0.55 8.60 8.11 1zzgA1 GLU 318 HA -0.02 0.11 0.60 -0.75 4.29 4.23 1zzgA1 GLU 318 HB2 -0.00 0.11 -0.06 -0.04 2.09 2.09 1zzgA1 GLU 318 HB3 0.01 -0.04 0.10 -0.04 1.99 2.01 1zzgA1 GLU 318 HG2 0.01 0.05 -0.14 -0.04 2.34 2.22 1zzgA1 GLU 318 HG3 -0.00 -0.01 0.07 -0.04 2.34 2.36 1zzgA1 ASP 319 H -0.02 0.17 0.06 -0.55 8.40 8.07 1zzgA1 ASP 319 HA 0.05 0.10 0.72 -0.75 4.63 4.74 1zzgA1 ASP 319 HB2 -0.02 0.07 0.06 -0.04 2.71 2.79 1zzgA1 ASP 319 HB3 0.02 0.08 -0.02 -0.04 2.70 2.74 1zzgA1 VAL 320 H 0.06 -0.03 0.23 -0.55 8.24 7.96 1zzgA1 VAL 320 HA 0.02 0.23 0.89 -0.75 4.13 4.52 1zzgA1 VAL 320 HB 0.04 -0.15 0.13 -0.04 2.12 2.10 1zzgA1 VAL 320 HG13 0.02 0.04 -0.16 -0.04 0.97 0.82 1zzgA1 VAL 320 HG23 0.02 0.03 -0.17 -0.04 0.95 0.80 1zzgA1 GLU 321 H 0.02 0.20 0.13 -0.55 8.60 8.39 1zzgA1 GLU 321 HA 0.03 0.08 0.62 -0.75 4.29 4.27 1zzgA1 GLU 321 HB2 0.02 -0.04 0.05 -0.04 2.09 2.07 1zzgA1 GLU 321 HB3 0.01 -0.01 0.05 -0.04 1.99 1.99 1zzgA1 GLU 321 HG2 0.02 0.05 -0.28 -0.04 2.34 2.08 1zzgA1 GLU 321 HG3 0.03 0.16 -0.15 -0.04 2.34 2.34 1zzgA1 ILE 322 H 0.04 0.83 0.32 -0.55 8.25 8.88 1zzgA1 ILE 322 HA 0.02 0.08 0.56 -0.75 4.18 4.09 1zzgA1 ILE 322 HB 0.07 0.18 0.11 -0.04 1.89 2.20 1zzgA1 ILE 322 HG12 0.02 -0.04 -0.09 -0.04 1.49 1.34 1zzgA1 ILE 322 HG13 0.03 -0.09 -0.13 -0.04 1.21 0.98 1zzgA1 ILE 322 HG23 0.10 -0.01 -0.20 -0.04 0.93 0.78 1zzgA1 ILE 322 HD13 -0.00 -0.00 -0.17 -0.04 0.88 0.66 1zzgA1 PRO 323 HA -0.10 -0.01 0.52 -0.51 4.44 4.34 1zzgA1 PRO 323 HB2 -0.11 0.10 0.02 -0.04 2.28 2.25 1zzgA1 PRO 323 HB3 -0.06 0.01 0.09 -0.04 2.02 2.02 1zzgA1 PRO 323 HG2 -0.06 0.01 0.02 -0.04 2.03 1.96 1zzgA1 PRO 323 HG3 -0.04 0.03 0.07 -0.04 2.03 2.05 1zzgA1 PRO 323 HD2 -0.00 0.02 0.24 -0.04 3.68 3.90 1zzgA1 PRO 323 HD3 -0.01 0.39 0.32 -0.04 3.65 4.31 1zzgA1 GLU 324 H -0.30 0.07 0.16 -0.55 8.60 7.99 1zzgA1 GLU 324 HA -2.71 0.09 0.49 -0.75 4.29 1.40 1zzgA1 GLU 324 HB2 -0.76 -0.00 0.03 -0.04 2.09 1.31 1zzgA1 GLU 324 HB3 -0.41 0.02 0.10 -0.04 1.99 1.67 1zzgA1 GLU 324 HG2 -0.23 -0.03 0.08 -0.04 2.34 2.12 1zzgA1 GLU 324 HG3 -0.26 -0.03 -0.25 -0.04 2.34 1.76 1zzgA1 VAL 325 H -1.21 0.17 0.09 -0.55 8.24 6.74 1zzgA1 VAL 325 HA -0.17 0.21 0.91 -0.75 4.13 4.32 1zzgA1 VAL 325 HB 0.14 -0.06 0.05 -0.04 2.12 2.22 1zzgA1 VAL 325 HG13 0.01 0.02 -0.20 -0.04 0.97 0.76 1zzgA1 VAL 325 HG23 -0.04 0.05 -0.16 -0.04 0.95 0.76 1zzgA1 GLU 326 H -0.06 0.22 0.07 -0.55 8.60 8.27 1zzgA1 GLU 326 HA 0.01 0.01 0.49 -0.75 4.29 4.04 1zzgA1 GLU 326 HB2 -0.00 0.02 0.03 -0.04 2.09 2.10 1zzgA1 GLU 326 HB3 -0.03 0.03 0.08 -0.04 1.99 2.03 1zzgA1 GLU 326 HG2 -0.03 -0.00 0.13 -0.04 2.34 2.40 1zzgA1 GLU 326 HG3 -0.01 0.02 0.10 -0.04 2.34 2.41 1zzgA1 GLY 327 H 0.05 0.11 0.20 -0.55 8.43 8.25 1zzgA1 GLY 327 HA2 0.04 0.00 0.35 -0.51 4.01 3.89 1zzgA1 GLY 327 HA3 0.03 0.21 0.65 -0.51 4.01 4.39 1zzgA1 LEU 328 H 0.12 0.42 -0.24 -0.55 8.37 8.11 1zzgA1 LEU 328 HA 0.07 0.20 0.84 -0.75 4.35 4.70 1zzgA1 LEU 328 HB2 0.08 0.09 -0.20 -0.04 1.64 1.57 1zzgA1 LEU 328 HB3 0.21 0.03 0.08 -0.04 1.64 1.92 1zzgA1 LEU 328 HG 0.08 -0.16 0.05 -0.04 1.64 1.57 1zzgA1 LEU 328 HD13 0.04 0.02 0.01 -0.04 0.93 0.96 1zzgA1 LEU 328 HD23 0.09 0.02 -0.02 -0.04 0.89 0.95 1zzgA1 GLU 329 H 0.07 0.21 -0.12 -0.55 8.60 8.22 1zzgA1 GLU 329 HA 0.09 0.10 0.44 -0.75 4.29 4.17 1zzgA1 GLU 329 HB2 0.04 0.04 0.06 -0.04 2.09 2.19 1zzgA1 GLU 329 HB3 0.03 0.05 0.06 -0.04 1.99 2.10 1zzgA1 GLU 329 HG2 0.05 0.07 0.04 -0.04 2.34 2.45 1zzgA1 GLU 329 HG3 0.09 0.04 0.06 -0.04 2.34 2.49 1zzgA1 ALA 330 H 0.02 0.12 -0.32 -0.55 8.40 7.68 1zzgA1 ALA 330 HA 0.01 0.11 0.43 -0.75 4.34 4.14 1zzgA1 ALA 330 HB3 0.03 0.03 0.05 -0.04 1.41 1.47 1zzgA1 ALA 331 H -0.11 0.38 -0.53 -0.55 8.40 7.59 1zzgA1 ALA 331 HA -0.24 0.19 0.82 -0.75 4.34 4.36 1zzgA1 ALA 331 HB3 -0.11 0.04 0.07 -0.04 1.41 1.37 1zzgA1 SER 332 H -0.33 0.51 -0.18 -0.55 8.46 7.92 1zzgA1 SER 332 HA -1.95 0.03 0.48 -0.75 4.49 2.29 1zzgA1 SER 332 HB2 -0.08 -0.00 0.10 -0.04 3.95 3.93 1zzgA1 SER 332 HB3 -0.15 -0.04 0.19 -0.04 3.93 3.89 1zzgA1 TYR 333 H -0.02 0.14 -0.28 -0.55 8.29 7.58 1zzgA1 TYR 333 HA -0.09 0.11 0.42 -0.75 4.56 4.25 1zzgA1 TYR 333 HB2 -0.06 0.02 0.08 -0.04 3.06 3.07 1zzgA1 TYR 333 HB3 -0.09 -0.01 0.06 -0.04 2.98 2.90 1zzgA1 TYR 333 HD2 -0.08 0.00 -0.10 -0.04 7.15 6.93 1zzgA1 TYR 333 HE2 -0.05 0.05 0.00 -0.04 6.85 6.82 1zzgA1 LEU 334 H -0.71 0.24 -0.54 -0.55 8.37 6.82 1zzgA1 LEU 334 HA -0.22 0.11 0.69 -0.75 4.35 4.18 1zzgA1 LEU 334 HB2 -0.40 0.20 0.06 -0.04 1.64 1.45 1zzgA1 LEU 334 HB3 -0.17 -0.06 -0.02 -0.04 1.64 1.35 1zzgA1 LEU 334 HG -1.67 -0.07 -0.11 -0.04 1.64 -0.25 1zzgA1 LEU 334 HD13 -0.26 -0.01 -0.01 -0.04 0.93 0.61 1zzgA1 LEU 334 HD23 -0.16 0.01 -0.06 -0.04 0.89 0.64 1zzgA1 PHE 335 H -0.35 0.11 -0.09 -0.55 8.34 7.45 1zzgA1 PHE 335 HA -0.05 0.18 0.28 -0.75 4.62 4.27 1zzgA1 PHE 335 HB2 -0.02 0.11 0.13 -0.04 3.15 3.34 1zzgA1 PHE 335 HB3 -0.02 -0.07 0.01 -0.04 3.06 2.94 1zzgA1 PHE 335 HD2 -0.04 0.04 -0.08 -0.04 7.28 7.17 1zzgA1 PHE 335 HE2 -0.03 0.02 -0.04 -0.04 7.38 7.29 1zzgA1 PHE 335 HZ -0.02 0.16 0.01 -0.04 7.32 7.43 1zzgA1 GLY 336 H 0.10 0.51 0.25 -0.55 8.43 8.74 1zzgA1 GLY 336 HA2 0.05 -0.08 0.39 -0.51 4.01 3.86 1zzgA1 GLY 336 HA3 0.07 0.12 0.64 -0.51 4.01 4.33 1zzgA1 LYS 337 H 0.05 0.48 -0.55 -0.55 8.42 7.84 1zzgA1 LYS 337 HA 0.04 0.03 0.55 -0.75 4.32 4.19 1zzgA1 LYS 337 HB2 0.01 0.07 0.04 -0.04 1.87 1.95 1zzgA1 LYS 337 HB3 0.03 -0.14 0.13 -0.04 1.79 1.77 1zzgA1 LYS 337 HG2 0.02 0.18 -0.17 -0.04 1.46 1.45 1zzgA1 LYS 337 HG3 0.02 0.01 0.07 -0.04 1.46 1.51 1zzgA1 LYS 337 HD2 0.04 -0.08 0.00 -0.04 1.69 1.61 1zzgA1 LYS 337 HD3 0.04 -0.05 -0.15 -0.04 1.68 1.47 1zzgA1 LYS 337 HE2 0.04 0.14 -0.04 -0.04 2.99 3.09 1zzgA1 LYS 337 HE3 0.05 0.00 0.02 -0.04 2.99 3.02 1zzgA1 THR 338 H 0.05 0.08 0.21 -0.55 8.28 8.07 1zzgA1 THR 338 HA 0.05 0.28 1.07 -0.75 4.39 5.03 1zzgA1 THR 338 HB 0.08 -0.11 0.11 -0.04 4.32 4.36 1zzgA1 THR 338 HG23 0.05 0.05 -0.07 -0.04 1.22 1.20 1zzgA1 LEU 339 H 0.06 0.65 0.38 -0.55 8.37 8.92 1zzgA1 LEU 339 HA 0.03 0.13 0.50 -0.75 4.35 4.26 1zzgA1 LEU 339 HB2 0.07 -0.10 0.24 -0.04 1.64 1.82 1zzgA1 LEU 339 HB3 0.05 0.02 0.06 -0.04 1.64 1.73 1zzgA1 LEU 339 HG 0.03 0.12 0.03 -0.04 1.64 1.79 1zzgA1 LEU 339 HD13 0.03 0.01 0.02 -0.04 0.93 0.94 1zzgA1 LEU 339 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87 1zzgA1 PHE 340 H 0.20 0.06 0.03 -0.55 8.34 8.08 1zzgA1 PHE 340 HA 0.03 0.11 0.44 -0.75 4.62 4.44 1zzgA1 PHE 340 HB2 0.02 -0.01 0.11 -0.04 3.15 3.23 1zzgA1 PHE 340 HB3 0.02 0.00 0.04 -0.04 3.06 3.08 1zzgA1 PHE 340 HD2 0.02 -0.01 -0.16 -0.04 7.28 7.08 1zzgA1 PHE 340 HE2 0.02 0.11 -0.26 -0.04 7.38 7.21 1zzgA1 PHE 340 HZ 0.03 0.07 -0.73 -0.04 7.32 6.64 1zzgA1 GLN 341 H 0.15 -0.00 -0.34 -0.55 8.47 7.73 1zzgA1 GLN 341 HA 0.07 0.10 0.38 -0.75 4.36 4.15 1zzgA1 GLN 341 HB2 0.09 -0.08 0.15 -0.04 2.15 2.28 1zzgA1 GLN 341 HB3 0.05 0.17 0.15 -0.04 2.02 2.35 1zzgA1 GLN 341 HG2 0.03 0.04 -0.05 -0.04 2.40 2.39 1zzgA1 GLN 341 HG3 0.06 0.03 0.07 -0.04 2.39 2.51 1zzgA1 GLN 341 HE21 0.04 0.06 0.01 -0.04 6.97 7.04 1zzgA1 GLN 341 HE22 0.04 0.01 0.01 -0.04 7.69 7.70 1zzgA1 LEU 342 H 0.00 0.38 -0.28 -0.55 8.37 7.93 1zzgA1 LEU 342 HA 0.00 0.05 0.45 -0.75 4.35 4.10 1zzgA1 LEU 342 HB2 0.00 0.05 0.10 -0.04 1.64 1.76 1zzgA1 LEU 342 HB3 -0.00 0.13 0.21 -0.04 1.64 1.94 1zzgA1 LEU 342 HG 0.02 -0.03 -0.21 -0.04 1.64 1.37 1zzgA1 LEU 342 HD13 0.04 -0.01 0.02 -0.04 0.93 0.94 1zzgA1 LEU 342 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1zzgA1 LEU 343 H -0.10 0.54 0.00 -0.55 8.37 8.27 1zzgA1 LEU 343 HA -0.02 -0.02 0.38 -0.75 4.35 3.92 1zzgA1 LEU 343 HB2 -0.09 -0.02 0.13 -0.04 1.64 1.63 1zzgA1 LEU 343 HB3 -0.42 0.08 0.25 -0.04 1.64 1.51 1zzgA1 LEU 343 HG -0.28 0.07 -0.15 -0.04 1.64 1.24 1zzgA1 LEU 343 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.90 1zzgA1 LEU 343 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.83 1zzgA1 LYS 344 H -0.42 0.72 -0.12 -0.55 8.42 8.05 1zzgA1 LYS 344 HA -0.25 0.03 0.38 -0.75 4.32 3.73 1zzgA1 LYS 344 HB2 -0.38 0.13 0.11 -0.04 1.87 1.68 1zzgA1 LYS 344 HB3 -0.08 0.03 0.00 -0.04 1.79 1.70 1zzgA1 LYS 344 HG2 -0.05 0.07 -0.00 -0.04 1.46 1.43 1zzgA1 LYS 344 HG3 0.07 -0.00 -0.01 -0.04 1.46 1.48 1zzgA1 LYS 344 HD2 -0.00 -0.08 -0.00 -0.04 1.69 1.56 1zzgA1 LYS 344 HD3 -0.07 -0.06 0.11 -0.04 1.68 1.61 1zzgA1 LYS 344 HE2 0.27 -0.04 -0.06 -0.04 2.99 3.12 1zzgA1 LYS 344 HE3 0.17 0.13 0.07 -0.04 2.99 3.32 1zzgA1 ALA 345 H -0.08 0.54 -0.15 -0.55 8.40 8.16 1zzgA1 ALA 345 HA -0.02 -0.01 0.45 -0.75 4.34 4.00 1zzgA1 ALA 345 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1zzgA1 GLU 346 H -0.03 0.67 -0.12 -0.55 8.60 8.57 1zzgA1 GLU 346 HA 0.00 0.02 0.43 -0.75 4.29 3.99 1zzgA1 GLU 346 HB2 0.09 0.12 0.11 -0.04 2.09 2.37 1zzgA1 GLU 346 HB3 0.13 -0.10 0.03 -0.04 1.99 2.01 1zzgA1 GLU 346 HG2 0.05 -0.03 0.00 -0.04 2.34 2.31 1zzgA1 GLU 346 HG3 0.03 0.26 0.01 -0.04 2.34 2.60 1zzgA1 ALA 347 H -0.23 0.54 -0.18 -0.55 8.40 7.99 1zzgA1 ALA 347 HA -1.32 -0.04 0.41 -0.75 4.34 2.64 1zzgA1 ALA 347 HB3 -0.67 0.03 0.09 -0.04 1.41 0.82 1zzgA1 GLU 348 H -0.11 0.67 -0.00 -0.55 8.60 8.60 1zzgA1 GLU 348 HA 0.13 0.00 0.35 -0.75 4.29 4.02 1zzgA1 GLU 348 HB2 0.01 0.09 0.14 -0.04 2.09 2.30 1zzgA1 GLU 348 HB3 0.08 -0.04 -0.00 -0.04 1.99 1.98 1zzgA1 GLU 348 HG2 0.02 0.15 0.08 -0.04 2.34 2.55 1zzgA1 GLU 348 HG3 0.04 -0.03 -0.01 -0.04 2.34 2.30 1zzgA1 ALA 349 H -0.03 0.62 -0.19 -0.55 8.40 8.25 1zzgA1 ALA 349 HA 0.00 0.01 0.38 -0.75 4.34 3.98 1zzgA1 ALA 349 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1zzgA1 THR 350 H -0.03 0.65 -0.15 -0.55 8.28 8.20 1zzgA1 THR 350 HA 0.01 0.01 0.44 -0.75 4.39 4.09 1zzgA1 THR 350 HB 0.03 0.09 0.11 -0.04 4.32 4.51 1zzgA1 THR 350 HG23 0.11 -0.03 -0.14 -0.04 1.22 1.12 1zzgA1 TYR 351 H 0.07 0.63 -0.17 -0.55 8.29 8.27 1zzgA1 TYR 351 HA -0.05 -0.00 0.32 -0.75 4.56 4.07 1zzgA1 TYR 351 HB2 -0.09 0.03 0.04 -0.04 3.06 3.00 1zzgA1 TYR 351 HB3 0.04 0.15 0.14 -0.04 2.98 3.27 1zzgA1 TYR 351 HD2 0.09 0.01 -0.06 -0.04 7.15 7.14 1zzgA1 TYR 351 HE2 0.13 -0.00 -0.29 -0.04 6.85 6.65 1zzgA1 GLU 352 H 0.03 0.55 -0.20 -0.55 8.60 8.43 1zzgA1 GLU 352 HA -0.71 0.02 0.39 -0.75 4.29 3.24 1zzgA1 GLU 352 HB2 0.04 0.02 0.09 -0.04 2.09 2.20 1zzgA1 GLU 352 HB3 -0.05 0.11 0.11 -0.04 1.99 2.12 1zzgA1 GLU 352 HG2 -0.17 -0.01 -0.10 -0.04 2.34 2.02 1zzgA1 GLU 352 HG3 -0.03 -0.03 0.02 -0.04 2.34 2.26 1zzgA1 ALA 353 H -0.08 0.53 -0.10 -0.55 8.40 8.20 1zzgA1 ALA 353 HA -0.11 0.01 0.42 -0.75 4.34 3.91 1zzgA1 ALA 353 HB3 -0.04 0.00 0.09 -0.04 1.41 1.42 1zzgA1 LEU 354 H -0.07 0.70 -0.17 -0.55 8.37 8.28 1zzgA1 LEU 354 HA -0.02 0.05 0.33 -0.75 4.35 3.95 1zzgA1 LEU 354 HB2 -0.02 0.15 0.08 -0.04 1.64 1.81 1zzgA1 LEU 354 HB3 -0.03 -0.03 -0.11 -0.04 1.64 1.43 1zzgA1 LEU 354 HG 0.05 0.10 -0.02 -0.04 1.64 1.73 1zzgA1 LEU 354 HD13 0.03 -0.04 -0.18 -0.04 0.93 0.70 1zzgA1 LEU 354 HD23 0.13 -0.02 -0.11 -0.04 0.89 0.85 1zzgA1 ALA 355 H -0.37 0.35 -0.26 -0.55 8.40 7.58 1zzgA1 ALA 355 HA -0.21 0.22 0.50 -0.75 4.34 4.10 1zzgA1 ALA 355 HB3 -1.00 0.00 0.12 -0.04 1.41 0.50 1zzgA1 GLU 356 H -0.28 0.53 -0.11 -0.55 8.60 8.19 1zzgA1 GLU 356 HA -0.14 -0.02 0.43 -0.75 4.29 3.81 1zzgA1 GLU 356 HB2 -0.16 0.03 0.13 -0.04 2.09 2.05 1zzgA1 GLU 356 HB3 -0.11 0.12 0.14 -0.04 1.99 2.10 1zzgA1 GLU 356 HG2 -0.07 -0.04 0.08 -0.04 2.34 2.27 1zzgA1 GLU 356 HG3 -0.07 -0.08 0.01 -0.04 2.34 2.16 1zzgA1 ALA 357 H -0.10 0.37 -0.38 -0.55 8.40 7.75 1zzgA1 ALA 357 HA -0.04 0.02 0.56 -0.75 4.34 4.13 1zzgA1 ALA 357 HB3 -0.02 0.06 0.20 -0.04 1.41 1.61 1zzgA1 GLY 358 H -0.07 0.42 -0.58 -0.55 8.43 7.65 1zzgA1 GLY 358 HA2 -0.02 -0.00 0.31 -0.51 4.01 3.79 1zzgA1 GLY 358 HA3 -0.01 0.06 0.62 -0.51 4.01 4.17 1zzgA1 GLN 359 H -0.04 0.35 -0.05 -0.55 8.47 8.17 1zzgA1 GLN 359 HA -0.01 0.06 0.58 -0.75 4.36 4.24 1zzgA1 GLN 359 HB2 -0.05 0.03 -0.07 -0.04 2.15 2.02 1zzgA1 GLN 359 HB3 -0.06 -0.06 -0.13 -0.04 2.02 1.72 1zzgA1 GLN 359 HG2 0.00 0.11 -0.08 -0.04 2.40 2.39 1zzgA1 GLN 359 HG3 0.01 -0.06 -0.02 -0.04 2.39 2.28 1zzgA1 GLN 359 HE21 0.04 0.06 0.09 -0.04 6.97 7.13 1zzgA1 GLN 359 HE22 0.08 0.38 0.09 -0.04 7.69 8.20 1zzgA1 ARG 360 H -0.01 0.24 0.20 -0.55 8.46 8.33 1zzgA1 ARG 360 HA 0.06 0.09 0.61 -0.75 4.34 4.35 1zzgA1 ARG 360 HB2 -0.10 0.15 0.33 -0.04 1.90 2.24 1zzgA1 ARG 360 HB3 -0.15 -0.06 0.06 -0.04 1.80 1.61 1zzgA1 ARG 360 HG2 0.12 0.06 0.09 -0.04 1.67 1.90 1zzgA1 ARG 360 HG3 0.38 -0.01 0.05 -0.04 1.67 2.06 1zzgA1 ARG 360 HD2 0.27 -0.06 0.03 -0.04 3.22 3.41 1zzgA1 ARG 360 HD3 0.13 0.09 0.04 -0.04 3.22 3.44 1zzgA1 VAL 361 H 0.10 0.30 0.21 -0.55 8.24 8.30 1zzgA1 VAL 361 HA -0.01 0.24 0.96 -0.75 4.13 4.57 1zzgA1 VAL 361 HB -0.01 -0.02 -0.31 -0.04 2.12 1.74 1zzgA1 VAL 361 HG13 0.10 0.04 -0.10 -0.04 0.97 0.97 1zzgA1 VAL 361 HG23 0.10 0.00 -0.10 -0.04 0.95 0.91 1zzgA1 TYR 362 H -0.22 0.65 0.41 -0.55 8.29 8.58 1zzgA1 TYR 362 HA 0.24 0.09 0.76 -0.75 4.56 4.89 1zzgA1 TYR 362 HB2 -0.05 0.08 0.17 -0.04 3.06 3.22 1zzgA1 TYR 362 HB3 -0.02 0.02 -0.13 -0.04 2.98 2.81 1zzgA1 TYR 362 HD2 -0.08 0.02 -0.28 -0.04 7.15 6.78 1zzgA1 TYR 362 HE2 -0.00 0.00 -0.24 -0.04 6.85 6.57 1zzgA1 ALA 363 H 0.06 0.56 0.40 -0.55 8.40 8.87 1zzgA1 ALA 363 HA -0.50 0.15 1.17 -0.75 4.34 4.40 1zzgA1 ALA 363 HB3 -0.99 -0.00 -0.01 -0.04 1.41 0.37 1zzgA1 LEU 364 H -0.43 0.72 0.35 -0.55 8.37 8.46 1zzgA1 LEU 364 HA -0.09 0.28 1.02 -0.75 4.35 4.80 1zzgA1 LEU 364 HB2 -0.19 -0.05 0.08 -0.04 1.64 1.44 1zzgA1 LEU 364 HB3 -0.16 -0.00 -0.04 -0.04 1.64 1.40 1zzgA1 LEU 364 HG 0.12 -0.03 -0.26 -0.04 1.64 1.43 1zzgA1 LEU 364 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 1zzgA1 LEU 364 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.73 1zzgA1 PHE 365 H 0.08 0.72 0.33 -0.55 8.34 8.91 1zzgA1 PHE 365 HA -0.11 0.26 1.00 -0.75 4.62 5.02 1zzgA1 PHE 365 HB2 -0.09 -0.03 0.13 -0.04 3.15 3.12 1zzgA1 PHE 365 HB3 -0.07 0.06 -0.05 -0.04 3.06 2.95 1zzgA1 PHE 365 HD2 -0.07 0.10 -0.14 -0.04 7.28 7.14 1zzgA1 PHE 365 HE2 -0.07 -0.03 -0.09 -0.04 7.38 7.15 1zzgA1 PHE 365 HZ -0.04 -0.02 -0.09 -0.04 7.32 7.13 1zzgA1 LEU 366 H 0.04 0.57 0.24 -0.55 8.37 8.67 1zzgA1 LEU 366 HA -0.09 0.22 0.81 -0.75 4.35 4.53 1zzgA1 LEU 366 HB2 0.00 -0.05 -0.10 -0.04 1.64 1.46 1zzgA1 LEU 366 HB3 0.01 0.02 -0.09 -0.04 1.64 1.55 1zzgA1 LEU 366 HG -0.05 0.05 -0.09 -0.04 1.64 1.51 1zzgA1 LEU 366 HD13 -0.10 0.03 -0.36 -0.04 0.93 0.46 1zzgA1 LEU 366 HD23 0.01 -0.02 -0.18 -0.04 0.89 0.66 1zzgA1 PRO 367 HA 0.01 0.08 0.43 -0.51 4.44 4.46 1zzgA1 PRO 367 HB2 0.03 -0.07 0.04 -0.04 2.28 2.25 1zzgA1 PRO 367 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1zzgA1 PRO 367 HG2 -0.00 0.15 0.04 -0.04 2.03 2.18 1zzgA1 PRO 367 HG3 -0.05 0.14 0.05 -0.04 2.03 2.14 1zzgA1 PRO 367 HD2 -0.04 -0.03 0.17 -0.04 3.68 3.74 1zzgA1 PRO 367 HD3 -0.14 0.31 0.07 -0.04 3.65 3.86 1zzgA1 GLU 368 H 0.04 0.31 -0.11 -0.55 8.60 8.30 1zzgA1 GLU 368 HA 0.05 0.11 0.46 -0.75 4.29 4.15 1zzgA1 GLU 368 HB2 -0.02 0.05 -0.03 -0.04 2.09 2.06 1zzgA1 GLU 368 HB3 -0.02 0.19 -0.24 -0.04 1.99 1.87 1zzgA1 GLU 368 HG2 0.06 -0.09 -0.61 -0.04 2.34 1.66 1zzgA1 GLU 368 HG3 0.01 0.07 -0.24 -0.04 2.34 2.14 1zzgA1 VAL 369 H 0.07 0.23 0.10 -0.55 8.24 8.10 1zzgA1 VAL 369 HA 0.12 0.08 0.67 -0.75 4.13 4.25 1zzgA1 VAL 369 HB 0.08 0.01 0.24 -0.04 2.12 2.41 1zzgA1 VAL 369 HG13 0.01 0.00 -0.12 -0.04 0.97 0.83 1zzgA1 VAL 369 HG23 0.06 -0.01 0.01 -0.04 0.95 0.96 1zzgA1 SER 370 H 0.19 0.23 0.16 -0.55 8.46 8.49 1zzgA1 SER 370 HA 0.22 0.32 0.73 -0.75 4.49 5.01 1zzgA1 SER 370 HB2 0.03 0.02 0.07 -0.04 3.95 4.03 1zzgA1 SER 370 HB3 0.08 0.12 -0.21 -0.04 3.93 3.88 1zzgA1 PRO 371 HA -0.64 0.10 0.35 -0.51 4.44 3.74 1zzgA1 PRO 371 HB2 -0.21 -0.05 -0.01 -0.04 2.28 1.97 1zzgA1 PRO 371 HB3 -0.42 0.09 0.02 -0.04 2.02 1.67 1zzgA1 PRO 371 HG2 -0.39 -0.00 0.13 -0.04 2.03 1.73 1zzgA1 PRO 371 HG3 -1.41 0.13 0.05 -0.04 2.03 0.76 1zzgA1 PRO 371 HD2 -0.18 0.08 0.19 -0.04 3.68 3.74 1zzgA1 PRO 371 HD3 -0.34 0.26 0.20 -0.04 3.65 3.73 1zzgA1 TYR 372 H 0.08 0.13 -0.25 -0.55 8.29 7.71 1zzgA1 TYR 372 HA 0.05 0.28 0.38 -0.75 4.56 4.51 1zzgA1 TYR 372 HB2 0.02 -0.01 0.08 -0.04 3.06 3.10 1zzgA1 TYR 372 HB3 0.05 -0.06 0.06 -0.04 2.98 2.98 1zzgA1 TYR 372 HD2 0.10 -0.01 -0.06 -0.04 7.15 7.13 1zzgA1 TYR 372 HE2 0.19 0.09 -0.10 -0.04 6.85 6.99 1zzgA1 ALA 373 H 0.22 0.05 -0.16 -0.55 8.40 7.96 1zzgA1 ALA 373 HA 0.08 0.13 0.43 -0.75 4.34 4.23 1zzgA1 ALA 373 HB3 0.10 -0.02 0.15 -0.04 1.41 1.59 1zzgA1 VAL 374 H 0.15 0.69 -0.09 -0.55 8.24 8.45 1zzgA1 VAL 374 HA 0.10 0.04 0.50 -0.75 4.13 4.01 1zzgA1 VAL 374 HB 0.35 0.07 0.00 -0.04 2.12 2.50 1zzgA1 VAL 374 HG13 0.05 -0.00 -0.15 -0.04 0.97 0.83 1zzgA1 VAL 374 HG23 0.20 -0.01 -0.05 -0.04 0.95 1.05 1zzgA1 GLY 375 H 0.06 0.74 -0.06 -0.55 8.43 8.63 1zzgA1 GLY 375 HA2 0.02 -0.04 0.39 -0.51 4.01 3.87 1zzgA1 GLY 375 HA3 0.03 0.25 0.38 -0.51 4.01 4.15 1zzgA1 TRP 376 H 0.18 0.41 -0.39 -0.55 7.97 7.63 1zzgA1 TRP 376 HA 0.00 0.14 0.23 -0.75 4.62 4.24 1zzgA1 TRP 376 HB2 -0.27 0.09 0.17 -0.04 3.23 3.18 1zzgA1 TRP 376 HB3 -0.07 0.14 0.17 -0.04 3.23 3.43 1zzgA1 TRP 376 HD1 0.12 -0.07 -0.23 -0.04 7.22 6.99 1zzgA1 TRP 376 HE1 0.13 0.00 -0.02 -0.04 10.20 10.27 1zzgA1 TRP 376 HE3 -0.48 0.00 0.02 -0.04 7.59 7.09 1zzgA1 TRP 376 HZ2 0.05 0.07 0.02 -0.04 7.44 7.54 1zzgA1 TRP 376 HZ3 0.12 0.05 0.03 -0.04 7.13 7.29 1zzgA1 TRP 376 HH2 0.06 0.05 0.04 -0.04 7.19 7.30 1zzgA1 LEU 377 H 0.21 0.52 -0.10 -0.55 8.37 8.45 1zzgA1 LEU 377 HA 0.20 0.01 0.32 -0.75 4.35 4.12 1zzgA1 LEU 377 HB2 0.03 0.04 0.08 -0.04 1.64 1.75 1zzgA1 LEU 377 HB3 0.09 0.04 0.16 -0.04 1.64 1.90 1zzgA1 LEU 377 HG 0.19 -0.01 -0.30 -0.04 1.64 1.48 1zzgA1 LEU 377 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.88 1zzgA1 LEU 377 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.81 1zzgA1 MET 378 H 0.09 0.74 -0.11 -0.55 8.47 8.65 1zzgA1 MET 378 HA 0.22 0.00 0.38 -0.75 4.52 4.38 1zzgA1 MET 378 HB2 -0.10 0.09 0.08 -0.04 2.15 2.19 1zzgA1 MET 378 HB3 -0.39 -0.06 -0.06 -0.04 2.03 1.48 1zzgA1 MET 378 HG2 -0.96 -0.05 -0.04 -0.04 2.63 1.54 1zzgA1 MET 378 HG3 -0.21 0.12 0.01 -0.04 2.56 2.44 1zzgA1 MET 378 HE3 -1.46 -0.01 -0.08 -0.04 2.10 0.50 1zzgA1 GLN 379 H 0.21 0.59 -0.17 -0.55 8.47 8.56 1zzgA1 GLN 379 HA 0.28 -0.00 0.43 -0.75 4.36 4.31 1zzgA1 GLN 379 HB2 0.19 0.00 0.18 -0.04 2.15 2.49 1zzgA1 GLN 379 HB3 0.25 0.09 0.19 -0.04 2.02 2.51 1zzgA1 GLN 379 HG2 0.32 0.22 0.08 -0.04 2.40 2.97 1zzgA1 GLN 379 HG3 0.64 -0.07 -0.07 -0.04 2.39 2.84 1zzgA1 GLN 379 HE21 0.30 0.30 0.10 -0.04 6.97 7.64 1zzgA1 GLN 379 HE22 0.45 0.00 0.02 -0.04 7.69 8.12 1zzgA1 HIS 380 H 0.48 0.59 -0.23 -0.55 8.41 8.71 1zzgA1 HIS 380 HA 0.41 0.01 0.42 -0.75 4.63 4.72 1zzgA1 HIS 380 HB2 0.48 0.01 0.08 -0.04 3.26 3.79 1zzgA1 HIS 380 HB3 0.33 0.18 0.18 -0.04 3.20 3.85 1zzgA1 HIS 380 HD2 0.23 0.03 -0.46 -0.04 6.97 6.72 1zzgA1 HIS 380 HE1 0.16 -0.07 -0.48 -0.04 7.75 7.32 1zzgA1 LEU 381 H 0.45 0.56 -0.16 -0.55 8.37 8.68 1zzgA1 LEU 381 HA 0.35 0.01 0.43 -0.75 4.35 4.38 1zzgA1 LEU 381 HB2 0.49 0.11 0.10 -0.04 1.64 2.31 1zzgA1 LEU 381 HB3 0.32 -0.04 -0.02 -0.04 1.64 1.86 1zzgA1 LEU 381 HG 0.37 0.15 0.01 -0.04 1.64 2.13 1zzgA1 LEU 381 HD13 0.23 -0.03 -0.12 -0.04 0.93 0.97 1zzgA1 LEU 381 HD23 0.18 -0.01 -0.08 -0.04 0.89 0.94 1zzgA1 MET 382 H 0.22 0.44 -0.23 -0.55 8.47 8.35 1zzgA1 MET 382 HA -0.26 0.04 0.44 -0.75 4.52 3.99 1zzgA1 MET 382 HB2 -0.10 0.13 0.15 -0.04 2.15 2.29 1zzgA1 MET 382 HB3 -0.90 -0.05 0.01 -0.04 2.03 1.05 1zzgA1 MET 382 HG2 -0.41 -0.02 0.03 -0.04 2.63 2.19 1zzgA1 MET 382 HG3 0.25 0.17 0.05 -0.04 2.56 2.99 1zzgA1 MET 382 HE3 0.24 0.01 -0.20 -0.04 2.10 2.12 1zzgA1 TRP 383 H 0.26 0.50 -0.22 -0.55 7.97 7.97 1zzgA1 TRP 383 HA -0.02 0.02 0.41 -0.75 4.62 4.27 1zzgA1 TRP 383 HB2 0.00 0.13 0.18 -0.04 3.23 3.50 1zzgA1 TRP 383 HB3 -0.17 -0.04 -0.06 -0.04 3.23 2.91 1zzgA1 TRP 383 HD1 0.19 0.17 -0.15 -0.04 7.22 7.39 1zzgA1 TRP 383 HE1 0.15 -0.02 -0.07 -0.04 10.20 10.21 1zzgA1 TRP 383 HE3 -0.90 -0.04 0.00 -0.04 7.59 6.61 1zzgA1 TRP 383 HZ2 -0.07 -0.00 0.02 -0.04 7.44 7.34 1zzgA1 TRP 383 HZ3 -0.06 0.02 -0.04 -0.04 7.13 7.01 1zzgA1 TRP 383 HH2 -0.11 -0.00 -0.03 -0.04 7.19 7.01 1zzgA1 GLN 384 H 0.17 0.59 -0.08 -0.55 8.47 8.62 1zzgA1 GLN 384 HA 0.28 0.09 0.39 -0.75 4.36 4.36 1zzgA1 GLN 384 HB2 0.12 -0.03 0.09 -0.04 2.15 2.29 1zzgA1 GLN 384 HB3 0.18 0.08 0.17 -0.04 2.02 2.42 1zzgA1 GLN 384 HG2 0.13 0.04 -0.42 -0.04 2.40 2.11 1zzgA1 GLN 384 HG3 0.14 -0.05 -0.19 -0.04 2.39 2.25 1zzgA1 GLN 384 HE21 0.31 -0.04 -0.12 -0.04 6.97 7.08 1zzgA1 GLN 384 HE22 0.33 0.04 -0.14 -0.04 7.69 7.88 1zzgA1 THR 385 H 0.02 0.59 -0.29 -0.55 8.28 8.05 1zzgA1 THR 385 HA -0.11 0.01 0.36 -0.75 4.39 3.90 1zzgA1 THR 385 HB -0.15 0.09 0.12 -0.04 4.32 4.34 1zzgA1 THR 385 HG23 -0.24 0.01 -0.09 -0.04 1.22 0.86 1zzgA1 ALA 386 H -0.08 0.55 -0.11 -0.55 8.40 8.21 1zzgA1 ALA 386 HA -0.04 0.01 0.45 -0.75 4.34 4.00 1zzgA1 ALA 386 HB3 0.19 0.01 0.10 -0.04 1.41 1.67 1zzgA1 PHE 387 H -0.01 0.75 -0.10 -0.55 8.34 8.43 1zzgA1 PHE 387 HA 0.10 0.02 0.39 -0.75 4.62 4.38 1zzgA1 PHE 387 HB2 0.06 0.15 0.13 -0.04 3.15 3.45 1zzgA1 PHE 387 HB3 0.03 -0.07 -0.02 -0.04 3.06 2.95 1zzgA1 PHE 387 HD2 0.15 0.02 -0.24 -0.04 7.28 7.17 1zzgA1 PHE 387 HE2 0.13 -0.06 -0.06 -0.04 7.38 7.35 1zzgA1 PHE 387 HZ -0.10 0.16 0.04 -0.04 7.32 7.38 1zzgA1 LEU 388 H -0.02 0.57 -0.17 -0.55 8.37 8.21 1zzgA1 LEU 388 HA -0.40 -0.03 0.42 -0.75 4.35 3.59 1zzgA1 LEU 388 HB2 -0.37 0.15 0.14 -0.04 1.64 1.51 1zzgA1 LEU 388 HB3 -1.12 -0.04 -0.03 -0.04 1.64 0.42 1zzgA1 LEU 388 HG -0.15 0.05 0.07 -0.04 1.64 1.57 1zzgA1 LEU 388 HD13 -0.23 -0.02 -0.10 -0.04 0.93 0.54 1zzgA1 LEU 388 HD23 -0.56 0.03 -0.01 -0.04 0.89 0.31 1zzgA1 GLY 389 H -0.14 0.41 -0.41 -0.55 8.43 7.74 1zzgA1 GLY 389 HA2 -0.12 0.01 0.34 -0.51 4.01 3.72 1zzgA1 GLY 389 HA3 -0.15 0.02 0.31 -0.51 4.01 3.68 1zzgA1 GLU 390 H 0.03 0.39 -0.26 -0.55 8.60 8.21 1zzgA1 GLU 390 HA 0.06 0.05 0.60 -0.75 4.29 4.24 1zzgA1 GLU 390 HB2 0.11 0.13 0.23 -0.04 2.09 2.52 1zzgA1 GLU 390 HB3 0.08 -0.07 0.10 -0.04 1.99 2.06 1zzgA1 GLU 390 HG2 0.16 0.11 0.10 -0.04 2.34 2.67 1zzgA1 GLU 390 HG3 0.17 0.15 0.12 -0.04 2.34 2.74 1zzgA1 LEU 391 H -0.05 0.49 0.06 -0.55 8.37 8.33 1zzgA1 LEU 391 HA -0.01 0.01 0.43 -0.75 4.35 4.03 1zzgA1 LEU 391 HB2 -0.31 0.05 0.12 -0.04 1.64 1.46 1zzgA1 LEU 391 HB3 -0.41 -0.02 0.02 -0.04 1.64 1.18 1zzgA1 LEU 391 HG -0.09 0.09 0.03 -0.04 1.64 1.63 1zzgA1 LEU 391 HD13 -0.20 -0.02 -0.14 -0.04 0.93 0.53 1zzgA1 LEU 391 HD23 -0.19 -0.02 -0.05 -0.04 0.89 0.59 1zzgA1 TRP 392 H 0.09 0.54 -0.32 -0.55 7.97 7.72 1zzgA1 TRP 392 HA 0.07 0.14 0.79 -0.75 4.62 4.86 1zzgA1 TRP 392 HB2 0.01 0.10 0.01 -0.04 3.23 3.31 1zzgA1 TRP 392 HB3 0.03 -0.07 0.09 -0.04 3.23 3.24 1zzgA1 TRP 392 HD1 0.20 0.07 -0.54 -0.04 7.22 6.90 1zzgA1 TRP 392 HE1 0.62 -0.02 -0.01 -0.04 10.20 10.75 1zzgA1 TRP 392 HE3 -0.02 0.08 -0.03 -0.04 7.59 7.57 1zzgA1 TRP 392 HZ2 0.14 0.10 -0.22 -0.04 7.44 7.42 1zzgA1 TRP 392 HZ3 -0.07 -0.08 0.00 -0.04 7.13 6.94 1zzgA1 TRP 392 HH2 0.13 -0.02 -0.08 -0.04 7.19 7.19 1zzgA1 GLU 393 H 0.14 0.32 -0.47 -0.55 8.60 8.05 1zzgA1 GLU 393 HA 0.09 0.09 0.40 -0.75 4.29 4.11 1zzgA1 GLU 393 HB2 0.10 0.03 0.02 -0.04 2.09 2.19 1zzgA1 GLU 393 HB3 0.07 -0.14 0.23 -0.04 1.99 2.11 1zzgA1 GLU 393 HG2 0.08 0.10 0.04 -0.04 2.34 2.52 1zzgA1 GLU 393 HG3 0.12 0.10 -0.28 -0.04 2.34 2.24 1zzgA1 VAL 394 H 0.08 0.67 0.11 -0.55 8.24 8.55 1zzgA1 VAL 394 HA 0.05 0.13 0.88 -0.75 4.13 4.43 1zzgA1 VAL 394 HB 0.03 -0.02 -0.11 -0.04 2.12 1.98 1zzgA1 VAL 394 HG13 0.12 0.07 -0.39 -0.04 0.97 0.73 1zzgA1 VAL 394 HG23 0.05 -0.01 -0.20 -0.04 0.95 0.75 1zzgA1 ASN 395 H 0.00 0.20 0.09 -0.55 8.53 8.28 1zzgA1 ASN 395 HA 0.00 0.12 0.70 -0.75 4.76 4.83 1zzgA1 ASN 395 HB2 0.03 0.05 0.11 -0.04 2.88 3.03 1zzgA1 ASN 395 HB3 0.01 0.00 0.24 -0.04 2.79 3.00 1zzgA1 ASN 395 HD21 0.07 0.02 -0.03 -0.04 7.03 7.05 1zzgA1 ASN 395 HD22 0.04 0.02 0.02 -0.04 7.74 7.79 1zzgA1 ALA 396 H -0.35 0.24 0.11 -0.55 8.40 7.85 1zzgA1 ALA 396 HA -0.28 0.58 0.61 -0.75 4.34 4.49 1zzgA1 ALA 396 HB3 -0.71 -0.02 0.06 -0.04 1.41 0.70 1zzgA1 PHE 397 H -0.15 -0.02 -0.43 -0.55 8.34 7.19 1zzgA1 PHE 397 HA 0.04 0.23 0.99 -0.75 4.62 5.12 1zzgA1 PHE 397 HB2 -0.03 0.02 -0.01 -0.04 3.15 3.09 1zzgA1 PHE 397 HB3 -0.06 -0.09 0.14 -0.04 3.06 3.02 1zzgA1 PHE 397 HD2 -0.34 -0.04 -0.01 -0.04 7.28 6.85 1zzgA1 PHE 397 HE2 -0.40 0.00 -0.01 -0.04 7.38 6.94 1zzgA1 PHE 397 HZ 0.03 -0.02 0.01 -0.04 7.32 7.30 1zzgA1 ASP 398 H 0.01 0.32 -0.07 -0.55 8.40 8.11 1zzgA1 ASP 398 HA 0.06 0.12 0.88 -0.75 4.63 4.94 1zzgA1 ASP 398 HB2 0.04 -0.14 0.15 -0.04 2.71 2.72 1zzgA1 ASP 398 HB3 0.06 0.03 -0.06 -0.04 2.70 2.69 1zzgA1 GLN 399 H 0.02 0.06 0.03 -0.55 8.47 8.04 1zzgA1 GLN 399 HA -0.01 0.33 0.66 -0.75 4.36 4.59 1zzgA1 GLN 399 HB2 -0.01 -0.11 0.18 -0.04 2.15 2.18 1zzgA1 GLN 399 HB3 -0.01 0.26 -0.04 -0.04 2.02 2.19 1zzgA1 GLN 399 HG2 0.01 -0.05 0.09 -0.04 2.40 2.42 1zzgA1 GLN 399 HG3 0.01 -0.06 0.01 -0.04 2.39 2.31 1zzgA1 GLN 399 HE21 0.05 0.10 0.04 -0.04 6.97 7.12 1zzgA1 GLN 399 HE22 0.03 -0.02 0.01 -0.04 7.69 7.68 1zzgA1 PRO 400 HA 0.01 0.02 0.48 -0.51 4.44 4.44 1zzgA1 PRO 400 HB2 0.00 0.09 0.06 -0.04 2.28 2.39 1zzgA1 PRO 400 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 1zzgA1 PRO 400 HG2 0.01 0.14 0.10 -0.04 2.03 2.23 1zzgA1 PRO 400 HG3 0.01 -0.00 0.10 -0.04 2.03 2.10 1zzgA1 PRO 400 HD2 -0.00 0.24 0.15 -0.04 3.68 4.02 1zzgA1 PRO 400 HD3 0.00 0.12 -0.08 -0.04 3.65 3.66 1zzgA1 GLY 401 H -0.00 0.23 -0.19 -0.55 8.43 7.91 1zzgA1 GLY 401 HA2 -0.00 0.08 0.40 -0.51 4.01 3.97 1zzgA1 GLY 401 HA3 -0.01 0.14 0.31 -0.51 4.01 3.94 1zzgA1 VAL 402 H -0.00 0.37 -0.23 -0.55 8.24 7.83 1zzgA1 VAL 402 HA -0.00 0.16 0.66 -0.75 4.13 4.20 1zzgA1 VAL 402 HB 0.00 -0.07 0.14 -0.04 2.12 2.14 1zzgA1 VAL 402 HG13 -0.01 0.01 0.02 -0.04 0.97 0.95 1zzgA1 VAL 402 HG23 0.00 0.08 -0.04 -0.04 0.95 0.96 1zzgA1 GLU 403 H 0.00 0.39 -0.18 -0.55 8.60 8.27 1zzgA1 GLU 403 HA 0.01 0.02 0.43 -0.75 4.29 3.99 1zzgA1 GLU 403 HB2 0.01 0.03 0.15 -0.04 2.09 2.23 1zzgA1 GLU 403 HB3 0.01 0.10 0.16 -0.04 1.99 2.22 1zzgA1 GLU 403 HG2 0.01 -0.04 -0.22 -0.04 2.34 2.05 1zzgA1 GLU 403 HG3 0.01 -0.04 0.05 -0.04 2.34 2.31 1zzgA1 LEU 404 H 0.00 0.26 -0.07 -0.55 8.37 8.02 1zzgA1 LEU 404 HA 0.00 0.04 0.37 -0.75 4.35 4.01 1zzgA1 LEU 404 HB2 0.00 0.05 0.13 -0.04 1.64 1.78 1zzgA1 LEU 404 HB3 0.00 0.06 0.09 -0.04 1.64 1.75 1zzgA1 LEU 404 HG 0.00 -0.02 -0.17 -0.04 1.64 1.42 1zzgA1 LEU 404 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 1zzgA1 LEU 404 HD23 0.00 0.02 0.00 -0.04 0.89 0.88 1zzgA1 GLY 405 H 0.00 0.21 -0.26 -0.55 8.43 7.84 1zzgA1 GLY 405 HA2 0.00 0.05 0.38 -0.51 4.01 3.94 1zzgA1 GLY 405 HA3 0.00 0.08 0.29 -0.51 4.01 3.88 1zzgA1 LYS 406 H 0.01 0.38 -0.17 -0.55 8.42 8.09 1zzgA1 LYS 406 HA 0.01 -0.01 0.49 -0.75 4.32 4.05 1zzgA1 LYS 406 HB2 0.01 0.18 0.21 -0.04 1.87 2.23 1zzgA1 LYS 406 HB3 0.01 -0.05 0.07 -0.04 1.79 1.77 1zzgA1 LYS 406 HG2 0.01 -0.11 0.07 -0.04 1.46 1.39 1zzgA1 LYS 406 HG3 0.01 0.19 0.14 -0.04 1.46 1.75 1zzgA1 LYS 406 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 1zzgA1 LYS 406 HD3 0.01 -0.05 0.03 -0.04 1.68 1.62 1zzgA1 LYS 406 HE2 0.01 -0.11 0.02 -0.04 2.99 2.87 1zzgA1 LYS 406 HE3 0.01 0.09 -0.03 -0.04 2.99 3.02 1zzgA1 VAL 407 H 0.01 0.51 -0.04 -0.55 8.24 8.16 1zzgA1 VAL 407 HA 0.01 0.02 0.45 -0.75 4.13 3.85 1zzgA1 VAL 407 HB 0.00 0.10 0.20 -0.04 2.12 2.39 1zzgA1 VAL 407 HG13 0.00 -0.00 -0.11 -0.04 0.97 0.82 1zzgA1 VAL 407 HG23 0.01 0.03 0.02 -0.04 0.95 0.96 1zzgA1 LEU 408 H 0.00 0.69 0.02 -0.55 8.37 8.54 1zzgA1 LEU 408 HA 0.00 0.03 0.44 -0.75 4.35 4.06 1zzgA1 LEU 408 HB2 0.00 0.08 0.12 -0.04 1.64 1.79 1zzgA1 LEU 408 HB3 0.00 -0.03 0.05 -0.04 1.64 1.63 1zzgA1 LEU 408 HG 0.00 0.16 0.09 -0.04 1.64 1.86 1zzgA1 LEU 408 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1zzgA1 LEU 408 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1zzgA1 THR 409 H 0.00 0.44 -0.32 -0.55 8.28 7.86 1zzgA1 THR 409 HA 0.00 0.02 0.44 -0.75 4.39 4.10 1zzgA1 THR 409 HB 0.01 0.14 0.23 -0.04 4.32 4.65 1zzgA1 THR 409 HG23 0.01 -0.03 -0.10 -0.04 1.22 1.06 1zzgA1 ARG 410 H 0.00 0.52 -0.06 -0.55 8.46 8.37 1zzgA1 ARG 410 HA 0.00 0.00 0.45 -0.75 4.34 4.04 1zzgA1 ARG 410 HB2 0.00 0.13 0.19 -0.04 1.90 2.18 1zzgA1 ARG 410 HB3 0.00 -0.02 0.04 -0.04 1.80 1.78 1zzgA1 ARG 410 HG2 0.00 -0.06 0.05 -0.04 1.67 1.63 1zzgA1 ARG 410 HG3 0.00 0.17 0.11 -0.04 1.67 1.91 1zzgA1 ARG 410 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1zzgA1 ARG 410 HD3 0.00 -0.06 0.01 -0.04 3.22 3.14 1zzgA1 LYS 411 H 0.00 0.44 -0.21 -0.55 8.42 8.10 1zzgA1 LYS 411 HA 0.00 0.02 0.39 -0.75 4.32 3.99 1zzgA1 LYS 411 HB2 0.00 0.01 0.11 -0.04 1.87 1.95 1zzgA1 LYS 411 HB3 0.00 0.11 0.21 -0.04 1.79 2.07 1zzgA1 LYS 411 HG2 0.00 0.01 -0.16 -0.04 1.46 1.27 1zzgA1 LYS 411 HG3 0.00 -0.01 0.03 -0.04 1.46 1.45 1zzgA1 LYS 411 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 1zzgA1 LYS 411 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1zzgA1 LYS 411 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1zzgA1 LYS 411 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1zzgA1 ARG 412 H 0.00 0.62 -0.07 -0.55 8.46 8.46 1zzgA1 ARG 412 HA 0.00 -0.02 0.38 -0.75 4.34 3.95 1zzgA1 ARG 412 HB2 0.00 0.09 0.21 -0.04 1.90 2.16 1zzgA1 ARG 412 HB3 0.00 -0.05 0.00 -0.04 1.80 1.71 1zzgA1 ARG 412 HG2 0.00 0.02 0.09 -0.04 1.67 1.74 1zzgA1 ARG 412 HG3 0.00 -0.06 -0.00 -0.04 1.67 1.57 1zzgA1 ARG 412 HD2 0.00 -0.02 0.00 -0.04 3.22 3.17 1zzgA1 ARG 412 HD3 0.00 -0.00 0.03 -0.04 3.22 3.20 1zzgA1 LEU 413 H 0.00 0.54 -0.07 -0.55 8.37 8.30 1zzgA1 LEU 413 HA 0.00 -0.02 0.36 -0.75 4.35 3.94 1zzgA1 LEU 413 HB2 0.00 0.07 0.15 -0.04 1.64 1.82 1zzgA1 LEU 413 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.55 1zzgA1 LEU 413 HG 0.00 0.05 0.05 -0.04 1.64 1.70 1zzgA1 LEU 413 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.82 1zzgA1 LEU 413 HD23 0.00 -0.02 0.01 -0.04 0.89 0.85 1zzgA1 ALA 414 H 0.00 0.44 -0.30 -0.55 8.40 8.00 1zzgA1 ALA 414 HA 0.00 -0.03 0.47 -0.75 4.34 4.02 1zzgA1 ALA 414 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 1zzgA1 GLY 415 H 0.00 0.45 -0.01 -0.55 8.43 8.32 1zzgA1 GLY 415 HA2 0.00 0.05 0.16 -0.51 4.01 3.72 1zzgA1 GLY 415 HA3 0.00 0.19 0.64 -0.51 4.01 4.34