============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TYR 4 0.840 56.464 25.154 9.769 -99.200 -91.000 TYR 30 0.840 61.826 33.319 10.812 -99.200 -91.000 PHE 32 1.000 59.746 34.356 16.356 -99.200 -91.000 HIS 33 0.900 64.863 38.519 24.830 -99.200 -91.000 TYR 35 0.840 62.158 42.365 29.912 -99.200 -91.000 HIS 66 0.900 73.586 12.235 30.974 -99.200 -91.000 HIS 69 0.900 76.845 21.881 35.371 -99.200 -91.000 PHE 75 1.000 61.993 27.420 30.728 -99.200 -91.000 TYR 76 0.840 55.284 23.244 23.901 -99.200 -91.000 HIS 91 0.900 72.083 35.529 31.531 -99.200 -91.000 TYR 105 0.840 84.092 34.877 27.225 -99.200 -91.000 HIS 107 0.900 86.059 30.240 35.972 -99.200 -91.000 HIS 111 0.900 82.320 26.769 33.357 -99.200 -91.000 PHE 115 1.000 78.108 20.035 25.931 -99.200 -91.000 PHE 121 1.000 81.261 6.715 30.255 -99.200 -91.000 TYR 122 0.840 77.654 9.613 32.474 -99.200 -91.000 TYR 126 0.840 83.346 3.248 25.442 -99.200 -91.000 PHE 140 1.000 68.885 12.148 19.932 -99.200 -91.000 PHE 154 1.000 84.604 15.035 8.386 -99.200 -91.000 PHE 158 1.000 90.141 18.290 2.983 -99.200 -91.000 PHE 159 1.000 88.318 15.980 -3.678 -99.200 -91.000 HIS 161 0.900 83.958 18.969 -4.988 -99.200 -91.000 PHE 166 1.000 89.711 29.290 -3.124 -99.200 -91.000 PHE 173 1.000 99.945 30.645 -0.185 -99.200 -91.000 TRP 178 1.040 91.642 22.153 -3.859 -99.200 -91.000 TRP6 178 1.020 91.008 23.865 -5.357 -99.200 -91.000 PHE 194 1.000 80.423 13.737 10.594 -99.200 -91.000 HIS 203 0.900 76.636 21.270 19.680 -99.200 -91.000 HIS 207 0.900 80.045 27.276 15.410 -99.200 -91.000 PHE 212 1.000 73.964 33.078 24.309 -99.200 -91.000 HIS 216 0.900 82.523 34.841 37.979 -99.200 -91.000 PHE 225 1.000 74.888 21.197 11.633 -99.200 -91.000 PHE 227 1.000 76.366 12.291 13.152 -99.200 -91.000 TYR 228 0.840 73.948 7.559 19.610 -99.200 -91.000 PHE 233 1.000 82.651 16.572 13.799 -99.200 -91.000 PHE 238 1.000 85.924 24.576 22.966 -99.200 -91.000 PHE 243 1.000 95.480 24.827 18.394 -99.200 -91.000 TYR 258 0.840 98.929 29.241 21.338 -99.200 -91.000 HIS 260 0.900 90.230 29.273 27.731 -99.200 -91.000 TRP 265 1.040 93.467 15.572 25.837 -99.200 -91.000 TRP6 265 1.020 91.940 14.316 24.518 -99.200 -91.000 PHE 268 1.000 87.020 13.853 26.004 -99.200 -91.000 PHE 272 1.000 85.499 8.746 27.435 -99.200 -91.000 TRP 276 1.040 86.638 3.367 31.364 -99.200 -91.000 TRP6 276 1.020 86.461 3.047 29.023 -99.200 -91.000 TYR 284 0.840 86.164 -7.350 26.976 -99.200 -91.000 TYR 290 0.840 88.558 -1.127 26.300 -99.200 -91.000 HIS 297 0.900 90.070 5.545 17.349 -99.200 -91.000 PHE 299 1.000 95.954 13.869 21.609 -99.200 -91.000 PHE 305 1.000 86.786 13.292 13.323 -99.200 -91.000 HIS 319 0.900 85.204 32.180 4.340 -99.200 -91.000 PHE 329 1.000 92.896 40.971 0.806 -99.200 -91.000 PHE 346 1.000 96.559 21.107 14.649 -99.200 -91.000 PHE 353 1.000 100.319 16.262 16.659 -99.200 -91.000 PHE 363 1.000 97.923 26.960 16.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2puiA1 THR 6 HA 0.01 -0.05 0.19 -0.75 4.39 3.78 2puiA1 THR 6 HB 0.02 0.04 0.01 -0.04 4.32 4.35 2puiA1 THR 6 HG23 0.01 -0.02 0.02 -0.04 1.22 1.19 2puiA1 PRO 7 HA 0.04 -0.01 0.45 -0.51 4.44 4.41 2puiA1 LEU 8 H 0.06 0.03 0.20 -0.55 8.37 8.11 2puiA1 LEU 8 HA 0.03 0.27 0.79 -0.75 4.35 4.69 2puiA1 LEU 8 HB2 0.04 -0.08 0.07 -0.04 1.64 1.64 2puiA1 LEU 8 HB3 0.04 -0.05 0.04 -0.04 1.64 1.63 2puiA1 LEU 8 HG 0.02 0.16 -0.23 -0.04 1.64 1.55 2puiA1 LEU 8 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 2puiA1 LEU 8 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 2puiA1 TYR 9 H 0.17 -0.04 -0.02 -0.55 8.29 7.85 2puiA1 TYR 9 HA 0.02 0.08 0.58 -0.75 4.56 4.49 2puiA1 TYR 9 HB2 0.01 0.24 0.18 -0.04 3.06 3.45 2puiA1 TYR 9 HB3 0.01 -0.11 0.10 -0.04 2.98 2.95 2puiA1 TYR 9 HD2 0.02 0.02 -0.13 -0.04 7.15 7.01 2puiA1 TYR 9 HE2 0.02 0.07 -0.02 -0.04 6.85 6.88 2puiA1 GLU 10 H -0.50 0.27 0.16 -0.55 8.60 7.99 2puiA1 GLU 10 HA -0.29 0.05 0.50 -0.75 4.29 3.80 2puiA1 THR 11 H -0.22 0.10 0.05 -0.55 8.28 7.67 2puiA1 THR 11 HA -0.11 0.08 0.51 -0.75 4.39 4.11 2puiA1 LEU 12 H 0.12 0.11 0.18 -0.55 8.37 8.23 2puiA1 LEU 12 HA -0.06 0.05 0.37 -0.75 4.35 3.96 2puiA1 LEU 12 HB2 0.16 -0.04 0.02 -0.04 1.64 1.74 2puiA1 LEU 12 HB3 -0.41 0.02 -0.07 -0.04 1.64 1.13 2puiA1 LEU 12 HG -0.03 0.10 0.01 -0.04 1.64 1.68 2puiA1 LEU 12 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 2puiA1 LEU 12 HD23 -0.13 -0.00 -0.24 -0.04 0.89 0.48 2puiA1 ASN 13 H -0.12 0.08 0.15 -0.55 8.53 8.09 2puiA1 ASN 13 HA 0.13 0.24 0.43 -0.75 4.76 4.81 2puiA1 ASN 13 HB2 0.02 -0.11 0.20 -0.04 2.88 2.95 2puiA1 ASN 13 HB3 0.03 0.18 0.07 -0.04 2.79 3.03 2puiA1 ASN 13 HD21 -0.02 0.03 -0.01 -0.04 7.03 7.00 2puiA1 ASN 13 HD22 0.01 0.12 -0.05 -0.04 7.74 7.78 2puiA1 GLU 14 H 0.07 0.20 0.11 -0.55 8.60 8.43 2puiA1 GLU 14 HA -0.02 0.08 0.20 -0.75 4.29 3.80 2puiA1 GLU 14 HB2 0.04 -0.04 0.15 -0.04 2.09 2.20 2puiA1 GLU 14 HB3 0.05 0.12 -0.03 -0.04 1.99 2.09 2puiA1 GLU 14 HG2 0.11 0.30 0.02 -0.04 2.34 2.73 2puiA1 GLU 14 HG3 0.28 -0.07 -0.11 -0.04 2.34 2.40 2puiA1 SER 15 H -0.04 0.05 -0.11 -0.55 8.46 7.81 2puiA1 SER 15 HA -0.04 0.14 0.56 -0.75 4.49 4.40 2puiA1 SER 16 H -0.09 -0.06 -0.15 -0.55 8.46 7.61 2puiA1 SER 16 HA -0.08 0.10 0.29 -0.75 4.49 4.05 2puiA1 ALA 17 H -0.32 0.49 -0.32 -0.55 8.40 7.70 2puiA1 ALA 17 HA -0.21 0.02 0.36 -0.75 4.34 3.77 2puiA1 ALA 17 HB3 -0.62 -0.03 -0.11 -0.04 1.41 0.61 2puiA1 VAL 18 H -0.12 0.28 -0.25 -0.55 8.24 7.60 2puiA1 VAL 18 HA -0.05 0.13 0.61 -0.75 4.13 4.07 2puiA1 LYS 23 HA -0.06 -0.02 0.22 -0.75 4.32 3.71 2puiA1 LEU 24 H -0.12 0.24 0.07 -0.55 8.37 8.01 2puiA1 LEU 24 HA -0.16 0.14 0.60 -0.75 4.35 4.18 2puiA1 GLY 25 H -0.08 0.16 -0.25 -0.55 8.43 7.71 2puiA1 GLY 25 HA2 -0.06 0.04 0.21 -0.51 4.01 3.68 2puiA1 GLY 25 HA3 -0.06 0.08 0.34 -0.51 4.01 3.86 2puiA1 LEU 26 H -0.09 -0.02 -0.30 -0.55 8.37 7.42 2puiA1 LEU 26 HA -0.12 0.26 0.67 -0.75 4.35 4.40 2puiA1 LEU 33 HA -0.02 -0.07 0.21 -0.75 4.35 3.73 2puiA1 LEU 33 HB2 -0.01 0.01 0.08 -0.04 1.64 1.67 2puiA1 LEU 33 HB3 -0.00 -0.06 0.03 -0.04 1.64 1.57 2puiA1 LEU 33 HG -0.05 0.04 0.09 -0.04 1.64 1.68 2puiA1 LEU 33 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 2puiA1 LEU 33 HD23 -0.03 -0.01 0.06 -0.04 0.89 0.88 2puiA1 THR 34 H 0.07 0.40 0.21 -0.55 8.28 8.41 2puiA1 THR 34 HA 0.05 0.17 1.02 -0.75 4.39 4.87 2puiA1 THR 34 HB 0.09 -0.04 0.00 -0.04 4.32 4.32 2puiA1 THR 34 HG23 0.06 -0.00 -0.11 -0.04 1.22 1.12 2puiA1 CYS 35 H 0.07 0.18 0.18 -0.55 8.50 8.38 2puiA1 CYS 35 HA 0.14 0.40 1.14 -0.75 4.58 5.50 2puiA1 CYS 35 HB2 0.06 0.05 -0.20 -0.04 2.97 2.84 2puiA1 CYS 35 HB3 0.06 -0.03 0.02 -0.04 2.97 2.97 2puiA1 GLN 36 H 0.19 0.57 0.30 -0.55 8.47 8.98 2puiA1 GLN 36 HA 0.09 0.09 0.89 -0.75 4.36 4.68 2puiA1 GLU 37 H 0.04 0.13 0.15 -0.55 8.60 8.38 2puiA1 GLU 37 HA -0.18 0.19 0.85 -0.75 4.29 4.39 2puiA1 GLU 37 HB2 -0.19 -0.06 0.11 -0.04 2.09 1.91 2puiA1 GLU 37 HB3 -0.18 0.05 0.15 -0.04 1.99 1.97 2puiA1 GLU 37 HG2 -0.83 0.00 -0.07 -0.04 2.34 1.40 2puiA1 GLU 37 HG3 -0.87 0.04 -0.02 -0.04 2.34 1.45 2puiA1 ILE 38 H -0.06 0.66 0.41 -0.55 8.25 8.71 2puiA1 ILE 38 HA -0.01 0.25 0.89 -0.75 4.18 4.55 2puiA1 ILE 38 HB 0.01 -0.02 0.14 -0.04 1.89 1.98 2puiA1 ILE 38 HG12 0.08 0.05 0.00 -0.04 1.49 1.58 2puiA1 ILE 38 HG13 0.05 -0.04 -0.18 -0.04 1.21 1.01 2puiA1 ILE 38 HG23 -0.01 0.03 -0.18 -0.04 0.93 0.73 2puiA1 ILE 38 HD13 0.07 -0.02 -0.06 -0.04 0.88 0.84 2puiA1 GLY 39 H -0.06 0.00 0.07 -0.55 8.43 7.90 2puiA1 GLY 39 HA2 0.03 -0.06 0.43 -0.51 4.01 3.90 2puiA1 GLY 39 HA3 0.03 0.07 0.32 -0.51 4.01 3.92 2puiA1 ASP 40 H 0.03 0.00 0.21 -0.55 8.40 8.10 2puiA1 ASP 40 HA 0.02 0.14 0.61 -0.75 4.63 4.64 2puiA1 GLY 41 H 0.04 -0.06 0.06 -0.55 8.43 7.93 2puiA1 GLY 41 HA2 0.04 0.10 0.35 -0.51 4.01 3.99 2puiA1 GLY 41 HA3 0.05 -0.11 0.38 -0.51 4.01 3.81 2puiA1 ASN 42 H 0.03 -0.12 0.20 -0.55 8.53 8.10 2puiA1 ASN 42 HA 0.08 0.26 0.61 -0.75 4.76 4.96 2puiA1 ASN 42 HB2 0.06 0.02 0.10 -0.04 2.88 3.02 2puiA1 ASN 42 HB3 0.05 0.10 -0.13 -0.04 2.79 2.77 2puiA1 ASN 42 HD21 0.02 0.00 -0.06 -0.04 7.03 6.95 2puiA1 ASN 42 HD22 0.03 0.02 -0.04 -0.04 7.74 7.71 2puiA1 LEU 43 H 0.01 -0.14 0.17 -0.55 8.37 7.86 2puiA1 LEU 43 HA -0.06 0.25 0.77 -0.75 4.35 4.56 2puiA1 LEU 43 HB2 0.01 -0.10 0.14 -0.04 1.64 1.64 2puiA1 LEU 43 HB3 -0.02 0.03 0.02 -0.04 1.64 1.62 2puiA1 LEU 43 HG -0.01 -0.02 -0.03 -0.04 1.64 1.54 2puiA1 LEU 43 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 2puiA1 LEU 43 HD23 -0.03 0.04 -0.04 -0.04 0.89 0.81 2puiA1 ASN 44 H -0.00 -0.02 -0.08 -0.55 8.53 7.88 2puiA1 ASN 44 HA -0.07 0.33 1.01 -0.75 4.76 5.27 2puiA1 ASN 44 HB2 0.04 -0.12 0.01 -0.04 2.88 2.77 2puiA1 ASN 44 HB3 0.04 0.07 -0.14 -0.04 2.79 2.72 2puiA1 ASN 44 HD21 0.03 0.02 -0.11 -0.04 7.03 6.92 2puiA1 ASN 44 HD22 0.05 -0.05 -0.07 -0.04 7.74 7.63 2puiA1 TYR 45 H -0.04 0.60 0.22 -0.55 8.29 8.51 2puiA1 TYR 45 HA -0.15 0.11 0.81 -0.75 4.56 4.58 2puiA1 TYR 45 HB2 0.04 0.05 0.10 -0.04 3.06 3.21 2puiA1 TYR 45 HB3 -0.68 -0.05 -0.06 -0.04 2.98 2.15 2puiA1 TYR 45 HD2 0.09 0.02 -0.10 -0.04 7.15 7.12 2puiA1 TYR 45 HE2 0.07 0.04 -0.06 -0.04 6.85 6.86 2puiA1 VAL 46 H -0.15 0.11 0.13 -0.55 8.24 7.78 2puiA1 VAL 46 HA 0.05 0.25 0.84 -0.75 4.13 4.51 2puiA1 VAL 46 HB 0.02 -0.10 0.01 -0.04 2.12 2.00 2puiA1 VAL 46 HG13 0.11 0.01 -0.22 -0.04 0.97 0.83 2puiA1 VAL 46 HG23 0.07 0.01 -0.24 -0.04 0.95 0.76 2puiA1 PHE 47 H 0.23 0.83 0.18 -0.55 8.34 9.03 2puiA1 PHE 47 HA 0.08 0.11 0.84 -0.75 4.62 4.90 2puiA1 PHE 47 HB2 0.08 0.03 0.13 -0.04 3.15 3.35 2puiA1 PHE 47 HB3 0.06 0.05 -0.17 -0.04 3.06 2.95 2puiA1 PHE 47 HD2 0.06 0.13 -0.19 -0.04 7.28 7.24 2puiA1 PHE 47 HE2 0.06 -0.04 -0.22 -0.04 7.38 7.13 2puiA1 PHE 47 HZ -0.04 0.24 -0.34 -0.04 7.32 7.13 2puiA1 HIS 48 H 0.24 0.60 0.30 -0.55 8.41 9.01 2puiA1 HIS 48 HA 0.12 0.21 0.92 -0.75 4.63 5.13 2puiA1 HIS 48 HB2 0.07 -0.06 0.08 -0.04 3.26 3.32 2puiA1 HIS 48 HB3 0.07 0.06 0.24 -0.04 3.20 3.53 2puiA1 HIS 48 HD2 0.06 -0.02 -0.21 -0.04 6.97 6.75 2puiA1 HIS 48 HE1 0.05 -0.09 -0.08 -0.04 7.75 7.59 2puiA1 ILE 49 H -0.16 0.69 0.38 -0.55 8.25 8.62 2puiA1 ILE 49 HA 0.05 0.32 1.07 -0.75 4.18 4.87 2puiA1 ILE 49 HB -0.01 -0.07 0.04 -0.04 1.89 1.81 2puiA1 ILE 49 HG12 0.04 0.02 -0.24 -0.04 1.49 1.27 2puiA1 ILE 49 HG13 0.09 -0.14 -0.61 -0.04 1.21 0.51 2puiA1 ILE 49 HG23 -0.01 0.02 -0.14 -0.04 0.93 0.76 2puiA1 ILE 49 HD13 0.01 -0.01 -0.31 -0.04 0.88 0.52 2puiA1 TYR 50 H 0.12 0.58 0.25 -0.55 8.29 8.69 2puiA1 TYR 50 HA -0.07 0.21 0.88 -0.75 4.56 4.83 2puiA1 TYR 50 HB2 0.12 -0.08 -0.13 -0.04 3.06 2.94 2puiA1 TYR 50 HB3 0.06 -0.00 0.10 -0.04 2.98 3.10 2puiA1 TYR 50 HD2 0.05 -0.04 -0.08 -0.04 7.15 7.03 2puiA1 TYR 50 HE2 0.04 -0.05 -0.18 -0.04 6.85 6.61 2puiA1 ASP 55 HA -0.21 -0.05 0.44 -0.75 4.63 4.07 2puiA1 ARG 56 H 0.04 -0.04 0.06 -0.55 8.46 7.98 2puiA1 ARG 56 HA -0.01 -0.03 0.41 -0.75 4.34 3.96 2puiA1 ALA 57 H 0.03 0.16 0.23 -0.55 8.40 8.27 2puiA1 ALA 57 HA 0.00 0.38 1.11 -0.75 4.34 5.08 2puiA1 ALA 57 HB3 0.13 -0.02 -0.01 -0.04 1.41 1.46 2puiA1 LEU 58 H -0.14 0.47 0.39 -0.55 8.37 8.55 2puiA1 LEU 58 HA 0.11 0.07 0.86 -0.75 4.35 4.63 2puiA1 LEU 58 HB2 -0.02 0.00 -0.36 -0.04 1.64 1.22 2puiA1 LEU 58 HB3 0.00 0.00 -0.04 -0.04 1.64 1.57 2puiA1 LEU 58 HG 0.12 0.05 -0.10 -0.04 1.64 1.67 2puiA1 LEU 58 HD13 0.21 0.01 0.04 -0.04 0.93 1.15 2puiA1 LEU 58 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 2puiA1 ILE 59 H 0.15 0.63 0.30 -0.55 8.25 8.77 2puiA1 ILE 59 HA 0.13 0.36 1.11 -0.75 4.18 5.02 2puiA1 ILE 59 HB 0.12 0.12 -0.08 -0.04 1.89 2.01 2puiA1 ILE 59 HG12 0.13 -0.09 -0.35 -0.04 1.49 1.14 2puiA1 ILE 59 HG13 0.13 -0.06 -0.09 -0.04 1.21 1.15 2puiA1 ILE 59 HG23 0.14 -0.03 -0.23 -0.04 0.93 0.76 2puiA1 ILE 59 HD13 0.23 0.02 -0.14 -0.04 0.88 0.95 2puiA1 ILE 60 H 0.21 0.64 0.27 -0.55 8.25 8.82 2puiA1 ILE 60 HA 0.18 0.24 1.01 -0.75 4.18 4.85 2puiA1 ILE 60 HB 0.23 -0.06 0.10 -0.04 1.89 2.12 2puiA1 ILE 60 HG12 0.13 0.00 -0.06 -0.04 1.49 1.52 2puiA1 ILE 60 HG13 0.11 -0.06 -0.36 -0.04 1.21 0.86 2puiA1 ILE 60 HG23 0.17 -0.00 -0.22 -0.04 0.93 0.84 2puiA1 ILE 60 HD13 0.02 0.00 -0.10 -0.04 0.88 0.76 2puiA1 LYS 61 H 0.16 0.69 0.30 -0.55 8.42 9.02 2puiA1 LYS 61 HA 0.17 0.26 0.99 -0.75 4.32 4.98 2puiA1 LYS 61 HB2 0.12 -0.05 0.06 -0.04 1.87 1.95 2puiA1 LYS 61 HB3 0.11 -0.03 0.16 -0.04 1.79 1.98 2puiA1 LYS 61 HG2 0.09 0.01 -0.13 -0.04 1.46 1.38 2puiA1 LYS 61 HG3 0.09 0.07 -0.00 -0.04 1.46 1.57 2puiA1 LYS 61 HD2 0.09 -0.02 -0.06 -0.04 1.69 1.66 2puiA1 LYS 61 HD3 0.08 -0.02 -0.07 -0.04 1.68 1.63 2puiA1 LYS 61 HE2 0.06 0.01 -0.11 -0.04 2.99 2.90 2puiA1 LYS 61 HE3 0.07 -0.01 -0.11 -0.04 2.99 2.90 2puiA1 GLN 62 H 0.18 0.60 0.34 -0.55 8.47 9.04 2puiA1 GLN 62 HA 0.15 0.36 0.95 -0.75 4.36 5.06 2puiA1 GLN 62 HB2 0.27 -0.04 -0.19 -0.04 2.15 2.15 2puiA1 GLN 62 HB3 0.34 -0.12 0.04 -0.04 2.02 2.23 2puiA1 GLN 62 HG2 0.23 0.17 0.06 -0.04 2.40 2.82 2puiA1 GLN 62 HG3 0.18 0.11 -0.03 -0.04 2.39 2.61 2puiA1 GLN 62 HE21 -0.21 0.25 0.16 -0.04 6.97 7.12 2puiA1 GLN 62 HE22 0.02 0.40 0.11 -0.04 7.69 8.18 2puiA1 ALA 63 H 0.10 0.48 0.34 -0.55 8.40 8.77 2puiA1 ALA 63 HA -0.01 0.07 0.74 -0.75 4.34 4.38 2puiA1 ALA 63 HB3 -0.01 -0.01 0.15 -0.04 1.41 1.50 2puiA1 VAL 64 H -0.09 0.57 0.40 -0.55 8.24 8.57 2puiA1 VAL 64 HA 0.03 0.10 0.82 -0.75 4.13 4.32 2puiA1 VAL 64 HB -0.20 0.11 0.19 -0.04 2.12 2.18 2puiA1 VAL 64 HG13 -0.07 0.01 -0.02 -0.04 0.97 0.84 2puiA1 VAL 64 HG23 -0.70 -0.02 -0.11 -0.04 0.95 0.07 2puiA1 PRO 65 HA -0.11 0.25 0.18 -0.51 4.44 4.24 2puiA1 PRO 65 HB2 -0.09 0.01 0.08 -0.04 2.28 2.24 2puiA1 PRO 65 HB3 -0.23 -0.02 0.04 -0.04 2.02 1.77 2puiA1 PRO 65 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 2puiA1 PRO 65 HG3 -0.09 0.04 0.06 -0.04 2.03 2.00 2puiA1 PRO 65 HD2 0.04 0.10 0.15 -0.04 3.68 3.94 2puiA1 PRO 65 HD3 0.05 0.17 0.19 -0.04 3.65 4.02 2puiA1 PRO 75 HA -0.03 -0.12 0.89 -0.51 4.44 4.66 2puiA1 PRO 75 HB2 -0.02 -0.05 0.00 -0.04 2.28 2.17 2puiA1 PRO 75 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.98 2puiA1 PRO 75 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 2puiA1 PRO 75 HG3 -0.01 0.00 0.05 -0.04 2.03 2.03 2puiA1 PRO 75 HD2 -0.01 -0.01 0.11 -0.04 3.68 3.73 2puiA1 PRO 75 HD3 -0.01 0.01 0.08 -0.04 3.65 3.69 2puiA1 LEU 76 H -0.05 0.18 0.14 -0.55 8.37 8.09 2puiA1 LEU 76 HA -0.05 0.06 0.64 -0.75 4.35 4.24 2puiA1 LEU 76 HB2 -0.04 0.02 -0.13 -0.04 1.64 1.45 2puiA1 LEU 76 HB3 -0.06 0.07 -0.06 -0.04 1.64 1.55 2puiA1 LEU 76 HG -0.03 0.11 -0.09 -0.04 1.64 1.59 2puiA1 LEU 76 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 2puiA1 LEU 76 HD23 -0.06 -0.00 0.00 -0.04 0.89 0.79 2puiA1 THR 77 H -0.06 0.11 0.11 -0.55 8.28 7.90 2puiA1 THR 77 HA -0.09 0.07 0.41 -0.75 4.39 4.03 2puiA1 THR 77 HB -0.07 -0.16 0.15 -0.04 4.32 4.20 2puiA1 THR 77 HG23 -0.06 0.04 0.08 -0.04 1.22 1.25 2puiA1 ILE 78 H -0.13 0.18 0.19 -0.55 8.25 7.94 2puiA1 ILE 78 HA -0.09 0.19 0.60 -0.75 4.18 4.13 2puiA1 ILE 78 HB -0.12 0.05 0.10 -0.04 1.89 1.88 2puiA1 ILE 78 HG12 -0.26 -0.03 0.08 -0.04 1.49 1.23 2puiA1 ILE 78 HG13 -0.14 -0.08 -0.01 -0.04 1.21 0.94 2puiA1 ILE 78 HG23 -0.31 0.01 -0.22 -0.04 0.93 0.37 2puiA1 ILE 78 HD13 -0.35 0.03 -0.03 -0.04 0.88 0.49 2puiA1 ASP 79 H -0.07 0.01 -0.30 -0.55 8.40 7.49 2puiA1 ASP 79 HA -0.05 0.10 0.45 -0.75 4.63 4.38 2puiA1 ASP 79 HB2 -0.05 -0.01 0.10 -0.04 2.71 2.71 2puiA1 ASP 79 HB3 -0.05 0.01 0.00 -0.04 2.70 2.61 2puiA1 ARG 80 H -0.06 0.26 -0.48 -0.55 8.46 7.62 2puiA1 ARG 80 HA -0.05 0.13 0.40 -0.75 4.34 4.07 2puiA1 ARG 80 HB2 -0.10 0.05 0.05 -0.04 1.90 1.86 2puiA1 ARG 80 HB3 -0.10 -0.02 0.05 -0.04 1.80 1.69 2puiA1 ARG 80 HG2 -0.06 -0.02 0.01 -0.04 1.67 1.56 2puiA1 ARG 80 HG3 -0.04 -0.04 -0.16 -0.04 1.67 1.39 2puiA1 ARG 80 HD2 -0.08 -0.07 -0.07 -0.04 3.22 2.96 2puiA1 ARG 80 HD3 -0.11 -0.04 -0.04 -0.04 3.22 2.99 2puiA1 ALA 81 H -0.02 0.45 -0.33 -0.55 8.40 7.95 2puiA1 ALA 81 HA 0.01 0.01 0.38 -0.75 4.34 3.99 2puiA1 ALA 81 HB3 0.02 0.03 -0.03 -0.04 1.41 1.39 2puiA1 ARG 82 H -0.03 0.27 -0.15 -0.55 8.46 8.00 2puiA1 ARG 82 HA -0.03 -0.00 0.51 -0.75 4.34 4.06 2puiA1 ARG 82 HB2 -0.04 -0.09 0.13 -0.04 1.90 1.85 2puiA1 ARG 82 HB3 -0.05 0.23 0.20 -0.04 1.80 2.13 2puiA1 ARG 82 HG2 -0.12 0.08 -0.24 -0.04 1.67 1.35 2puiA1 ARG 82 HG3 -0.07 -0.08 0.01 -0.04 1.67 1.49 2puiA1 ARG 82 HD2 -0.09 0.01 -0.00 -0.04 3.22 3.10 2puiA1 ARG 82 HD3 -0.06 -0.09 0.03 -0.04 3.22 3.06 2puiA1 ILE 83 H -0.03 0.35 -0.09 -0.55 8.25 7.94 2puiA1 ILE 83 HA -0.05 0.07 0.39 -0.75 4.18 3.84 2puiA1 ILE 83 HB 0.03 0.12 0.18 -0.04 1.89 2.17 2puiA1 ILE 83 HG12 -0.03 -0.02 0.05 -0.04 1.49 1.44 2puiA1 ILE 83 HG13 0.00 -0.08 -0.02 -0.04 1.21 1.07 2puiA1 ILE 83 HG23 0.21 0.03 -0.13 -0.04 0.93 1.01 2puiA1 ILE 83 HD13 -0.01 0.07 -0.07 -0.04 0.88 0.83 2puiA1 GLU 84 H 0.03 0.53 -0.18 -0.55 8.60 8.43 2puiA1 GLU 84 HA 0.07 0.10 0.10 -0.75 4.29 3.81 2puiA1 GLU 84 HB2 0.03 0.07 -0.01 -0.04 2.09 2.14 2puiA1 GLU 84 HB3 0.03 0.03 0.04 -0.04 1.99 2.05 2puiA1 GLU 84 HG2 0.05 0.02 -0.26 -0.04 2.34 2.11 2puiA1 GLU 84 HG3 0.04 -0.12 -0.21 -0.04 2.34 2.00 2puiA1 SER 85 H 0.03 0.55 -0.13 -0.55 8.46 8.36 2puiA1 SER 85 HA 0.03 -0.01 0.42 -0.75 4.49 4.18 2puiA1 SER 85 HB2 -0.01 0.05 0.06 -0.04 3.95 4.02 2puiA1 SER 85 HB3 -0.01 -0.05 -0.00 -0.04 3.93 3.82 2puiA1 SER 86 H 0.04 0.57 -0.18 -0.55 8.46 8.34 2puiA1 SER 86 HA 0.08 -0.02 0.42 -0.75 4.49 4.22 2puiA1 SER 86 HB2 -0.04 0.19 0.11 -0.04 3.95 4.18 2puiA1 SER 86 HB3 0.09 -0.04 -0.04 -0.04 3.93 3.90 2puiA1 ALA 87 H 0.25 0.69 -0.16 -0.55 8.40 8.63 2puiA1 ALA 87 HA 0.12 -0.00 0.40 -0.75 4.34 4.10 2puiA1 ALA 87 HB3 0.12 0.01 0.06 -0.04 1.41 1.56 2puiA1 LEU 88 H 0.08 0.58 -0.14 -0.55 8.37 8.35 2puiA1 LEU 88 HA 0.08 -0.01 0.37 -0.75 4.35 4.04 2puiA1 LEU 88 HB2 0.04 0.12 0.16 -0.04 1.64 1.92 2puiA1 LEU 88 HB3 0.03 0.03 -0.06 -0.04 1.64 1.59 2puiA1 LEU 88 HG 0.05 0.05 0.03 -0.04 1.64 1.73 2puiA1 LEU 88 HD13 0.03 -0.04 -0.09 -0.04 0.93 0.79 2puiA1 LEU 88 HD23 0.06 -0.02 0.02 -0.04 0.89 0.91 2puiA1 ILE 89 H 0.06 0.57 -0.12 -0.55 8.25 8.21 2puiA1 ILE 89 HA 0.01 0.01 0.47 -0.75 4.18 3.91 2puiA1 ILE 89 HB 0.05 0.09 0.12 -0.04 1.89 2.11 2puiA1 ILE 89 HG12 -0.00 -0.03 0.02 -0.04 1.49 1.44 2puiA1 ILE 89 HG13 0.01 0.12 0.07 -0.04 1.21 1.37 2puiA1 ILE 89 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.79 2puiA1 ILE 89 HD13 0.00 -0.03 -0.11 -0.04 0.88 0.70 2puiA1 ARG 90 H 0.09 0.57 -0.14 -0.55 8.46 8.43 2puiA1 ARG 90 HA 0.03 0.01 0.47 -0.75 4.34 4.10 2puiA1 ARG 90 HB2 0.07 0.16 0.18 -0.04 1.90 2.27 2puiA1 ARG 90 HB3 0.03 -0.02 -0.08 -0.04 1.80 1.69 2puiA1 ARG 90 HG2 0.10 -0.04 0.02 -0.04 1.67 1.70 2puiA1 ARG 90 HG3 0.20 0.04 0.01 -0.04 1.67 1.87 2puiA1 ARG 90 HD2 0.19 -0.05 -0.05 -0.04 3.22 3.28 2puiA1 ARG 90 HD3 -0.17 0.01 -0.06 -0.04 3.22 2.96 2puiA1 GLN 91 H 0.06 0.70 -0.05 -0.55 8.47 8.63 2puiA1 GLN 91 HA 0.07 -0.02 0.43 -0.75 4.36 4.09 2puiA1 GLN 91 HB2 0.12 0.12 0.10 -0.04 2.15 2.45 2puiA1 GLN 91 HB3 0.18 -0.08 -0.03 -0.04 2.02 2.05 2puiA1 GLN 91 HG2 -0.01 -0.09 -0.03 -0.04 2.40 2.23 2puiA1 GLN 91 HG3 0.04 0.17 0.04 -0.04 2.39 2.60 2puiA1 GLN 91 HE21 0.27 -0.08 -0.13 -0.04 6.97 6.99 2puiA1 GLN 91 HE22 0.19 -0.01 -0.15 -0.04 7.69 7.68 2puiA1 GLY 92 H 0.03 0.62 -0.27 -0.55 8.43 8.26 2puiA1 GLY 92 HA2 0.01 -0.07 0.13 -0.51 4.01 3.57 2puiA1 GLY 92 HA3 -0.01 0.09 0.24 -0.51 4.01 3.82 2puiA1 GLU 93 H -0.10 0.42 -0.38 -0.55 8.60 7.99 2puiA1 GLU 93 HA -0.15 0.02 0.55 -0.75 4.29 3.95 2puiA1 GLU 93 HB2 -0.42 0.25 0.13 -0.04 2.09 2.01 2puiA1 GLU 93 HB3 -0.47 -0.07 0.05 -0.04 1.99 1.46 2puiA1 GLU 93 HG2 -0.12 -0.08 0.04 -0.04 2.34 2.15 2puiA1 GLU 93 HG3 -0.09 0.09 0.03 -0.04 2.34 2.33 2puiA1 HIS 94 H -0.09 0.36 -0.30 -0.55 8.41 7.83 2puiA1 HIS 94 HA -0.11 0.16 0.89 -0.75 4.63 4.82 2puiA1 HIS 94 HB2 -0.05 0.01 -0.01 -0.04 3.26 3.17 2puiA1 HIS 94 HB3 -0.12 -0.07 -0.02 -0.04 3.20 2.94 2puiA1 HIS 94 HD2 -0.03 0.07 -0.08 -0.04 6.97 6.89 2puiA1 HIS 94 HE1 -0.08 -0.01 -0.05 -0.04 7.75 7.57 2puiA1 VAL 95 H 0.04 0.60 0.08 -0.55 8.24 8.42 2puiA1 VAL 95 HA 0.08 0.17 0.81 -0.75 4.13 4.43 2puiA1 VAL 95 HB -0.17 -0.13 0.13 -0.04 2.12 1.90 2puiA1 VAL 95 HG13 0.06 -0.00 -0.20 -0.04 0.97 0.78 2puiA1 VAL 95 HG23 0.06 0.00 -0.00 -0.04 0.95 0.98 2puiA1 PRO 96 HA 0.02 0.05 0.30 -0.51 4.44 4.30 2puiA1 PRO 96 HB2 0.05 -0.05 0.03 -0.04 2.28 2.26 2puiA1 PRO 96 HB3 0.01 0.19 0.16 -0.04 2.02 2.35 2puiA1 PRO 96 HG2 0.11 -0.07 -0.00 -0.04 2.03 2.03 2puiA1 PRO 96 HG3 0.03 0.07 0.01 -0.04 2.03 2.10 2puiA1 PRO 96 HD2 0.17 0.10 -0.14 -0.04 3.68 3.77 2puiA1 PRO 96 HD3 0.03 0.26 -0.34 -0.04 3.65 3.55 2puiA1 HIS 97 H 0.16 0.07 -0.52 -0.55 8.41 7.58 2puiA1 HIS 97 HA -0.01 0.13 0.59 -0.75 4.63 4.59 2puiA1 HIS 97 HB2 -0.05 -0.01 0.10 -0.04 3.26 3.25 2puiA1 HIS 97 HB3 -0.02 -0.01 0.03 -0.04 3.20 3.16 2puiA1 HIS 97 HD2 -0.11 -0.02 -0.09 -0.04 6.97 6.70 2puiA1 HIS 97 HE1 0.02 0.09 0.02 -0.04 7.75 7.83 2puiA1 LEU 98 H -0.22 0.67 -0.16 -0.55 8.37 8.11 2puiA1 LEU 98 HA -0.14 0.38 0.99 -0.75 4.35 4.82 2puiA1 LEU 98 HB2 -0.03 0.09 0.07 -0.04 1.64 1.73 2puiA1 LEU 98 HB3 -0.07 -0.11 0.13 -0.04 1.64 1.54 2puiA1 LEU 98 HG -0.84 -0.09 -0.23 -0.04 1.64 0.44 2puiA1 LEU 98 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2puiA1 LEU 98 HD23 -0.18 0.03 -0.06 -0.04 0.89 0.63 2puiA1 VAL 99 H -0.02 0.38 -0.17 -0.55 8.24 7.88 2puiA1 VAL 99 HA -0.00 0.12 0.74 -0.75 4.13 4.24 2puiA1 VAL 99 HB 0.06 0.08 0.06 -0.04 2.12 2.27 2puiA1 VAL 99 HG13 0.20 0.00 -0.13 -0.04 0.97 1.00 2puiA1 VAL 99 HG23 0.04 0.03 -0.22 -0.04 0.95 0.76 2puiA1 PRO 100 HA -0.03 0.04 0.55 -0.51 4.44 4.49 2puiA1 PRO 100 HB2 -0.04 0.03 -0.02 -0.04 2.28 2.20 2puiA1 PRO 100 HB3 -0.01 0.02 0.01 -0.04 2.02 2.00 2puiA1 PRO 100 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 2puiA1 PRO 100 HG3 0.04 -0.04 -0.00 -0.04 2.03 1.99 2puiA1 PRO 100 HD2 0.03 0.22 0.25 -0.04 3.68 4.14 2puiA1 PRO 100 HD3 0.03 0.06 -0.01 -0.04 3.65 3.69 2puiA1 ARG 101 H -0.11 0.07 0.20 -0.55 8.46 8.06 2puiA1 ARG 101 HA -0.14 0.15 0.62 -0.75 4.34 4.21 2puiA1 VAL 102 H -0.18 0.24 0.12 -0.55 8.24 7.87 2puiA1 VAL 102 HA -0.22 0.15 0.95 -0.75 4.13 4.26 2puiA1 VAL 102 HB -0.05 0.00 0.11 -0.04 2.12 2.14 2puiA1 VAL 102 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.75 2puiA1 VAL 102 HG23 -0.03 0.03 -0.13 -0.04 0.95 0.77 2puiA1 PHE 103 H -0.13 0.50 0.27 -0.55 8.34 8.43 2puiA1 PHE 103 HA 0.06 0.11 0.58 -0.75 4.62 4.62 2puiA1 PHE 103 HB2 0.08 0.01 -0.03 -0.04 3.15 3.17 2puiA1 PHE 103 HB3 0.06 0.01 0.01 -0.04 3.06 3.10 2puiA1 PHE 103 HD2 0.04 0.04 -0.16 -0.04 7.28 7.15 2puiA1 PHE 103 HE2 0.02 -0.01 -0.13 -0.04 7.38 7.23 2puiA1 PHE 103 HZ 0.02 -0.03 -0.00 -0.04 7.32 7.27 2puiA1 TYR 104 H 0.19 0.39 0.13 -0.55 8.29 8.45 2puiA1 TYR 104 HA 0.07 0.11 0.59 -0.75 4.56 4.57 2puiA1 TYR 104 HB2 0.09 0.17 -0.17 -0.04 3.06 3.11 2puiA1 TYR 104 HB3 0.10 -0.09 -0.08 -0.04 2.98 2.87 2puiA1 TYR 104 HD2 0.05 -0.01 -0.10 -0.04 7.15 7.04 2puiA1 TYR 104 HE2 0.03 -0.03 -0.10 -0.04 6.85 6.71 2puiA1 SER 105 H -0.57 0.30 0.20 -0.55 8.46 7.85 2puiA1 SER 105 HA -0.21 0.20 0.60 -0.75 4.49 4.32 2puiA1 SER 105 HB2 -0.10 0.02 0.11 -0.04 3.95 3.94 2puiA1 SER 105 HB3 -0.07 0.03 0.07 -0.04 3.93 3.91 2puiA1 ASP 106 H -0.13 0.66 0.24 -0.55 8.40 8.62 2puiA1 ASP 106 HA -0.15 0.12 0.79 -0.75 4.63 4.64 2puiA1 ASP 106 HB2 -0.07 0.14 -0.19 -0.04 2.71 2.56 2puiA1 ASP 106 HB3 0.05 -0.02 0.06 -0.04 2.70 2.75 2puiA1 THR 107 H -0.04 0.22 0.14 -0.55 8.28 8.06 2puiA1 THR 107 HA -0.01 0.10 0.41 -0.75 4.39 4.13 2puiA1 THR 107 HB -0.02 -0.01 0.17 -0.04 4.32 4.42 2puiA1 THR 107 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.07 2puiA1 GLU 108 H 0.02 0.12 0.04 -0.55 8.60 8.24 2puiA1 GLU 108 HA 0.05 0.09 0.40 -0.75 4.29 4.07 2puiA1 MET 109 H 0.08 -0.00 -0.37 -0.55 8.47 7.64 2puiA1 MET 109 HA 0.15 0.10 0.52 -0.75 4.52 4.53 2puiA1 MET 109 HB2 0.08 -0.06 -0.01 -0.04 2.15 2.12 2puiA1 MET 109 HB3 0.10 -0.00 -0.11 -0.04 2.03 1.98 2puiA1 MET 109 HG2 0.06 0.01 -0.04 -0.04 2.63 2.63 2puiA1 MET 109 HG3 0.03 0.03 0.03 -0.04 2.56 2.61 2puiA1 MET 109 HE3 -0.10 0.01 0.06 -0.04 2.10 2.02 2puiA1 ALA 110 H 0.09 0.07 -0.56 -0.55 8.40 7.46 2puiA1 ALA 110 HA 0.05 -0.00 0.35 -0.75 4.34 3.98 2puiA1 ALA 110 HB3 0.11 0.03 0.13 -0.04 1.41 1.63 2puiA1 VAL 111 H 0.06 0.52 0.12 -0.55 8.24 8.39 2puiA1 VAL 111 HA 0.12 0.38 0.96 -0.75 4.13 4.84 2puiA1 VAL 111 HB 0.12 -0.10 -0.17 -0.04 2.12 1.93 2puiA1 VAL 111 HG13 0.19 -0.04 -0.23 -0.04 0.97 0.85 2puiA1 VAL 111 HG23 0.14 0.04 -0.14 -0.04 0.95 0.95 2puiA1 THR 112 H 0.11 0.67 0.31 -0.55 8.28 8.82 2puiA1 THR 112 HA 0.04 0.16 0.92 -0.75 4.39 4.76 2puiA1 THR 112 HB 0.07 -0.07 0.14 -0.04 4.32 4.41 2puiA1 THR 112 HG23 0.04 0.00 -0.14 -0.04 1.22 1.08 2puiA1 VAL 113 H 0.13 0.83 0.31 -0.55 8.24 8.96 2puiA1 VAL 113 HA 0.17 0.28 1.18 -0.75 4.13 5.01 2puiA1 VAL 113 HB 0.32 -0.04 0.18 -0.04 2.12 2.53 2puiA1 VAL 113 HG13 0.27 -0.00 -0.11 -0.04 0.97 1.09 2puiA1 VAL 113 HG23 0.22 -0.01 -0.10 -0.04 0.95 1.02 2puiA1 MET 114 H 0.15 0.70 0.39 -0.55 8.47 9.16 2puiA1 MET 114 HA -0.21 0.12 1.12 -0.75 4.52 4.79 2puiA1 MET 114 HB2 -0.06 0.06 0.02 -0.04 2.15 2.13 2puiA1 MET 114 HB3 -0.01 -0.04 -0.26 -0.04 2.03 1.67 2puiA1 MET 114 HG2 0.08 0.01 -0.11 -0.04 2.63 2.56 2puiA1 MET 114 HG3 0.07 0.01 -0.19 -0.04 2.56 2.42 2puiA1 MET 114 HE3 0.07 -0.02 -0.09 -0.04 2.10 2.02 2puiA1 GLU 115 H -0.26 0.65 0.26 -0.55 8.60 8.71 2puiA1 GLU 115 HA 0.29 0.03 0.54 -0.75 4.29 4.39 2puiA1 GLU 115 HB2 -0.11 0.02 0.23 -0.04 2.09 2.19 2puiA1 GLU 115 HB3 -0.05 -0.08 0.19 -0.04 1.99 2.00 2puiA1 GLU 115 HG2 0.06 0.06 -0.34 -0.04 2.34 2.08 2puiA1 GLU 115 HG3 0.13 0.02 0.05 -0.04 2.34 2.50 2puiA1 ASP 116 H 0.15 0.20 0.16 -0.55 8.40 8.36 2puiA1 ASP 116 HA 0.08 0.07 0.59 -0.75 4.63 4.62 2puiA1 ASP 116 HB2 0.08 0.03 -0.17 -0.04 2.71 2.61 2puiA1 ASP 116 HB3 0.12 0.05 0.01 -0.04 2.70 2.83 2puiA1 LEU 117 H -0.13 0.19 0.05 -0.55 8.37 7.93 2puiA1 LEU 117 HA -0.20 0.22 0.78 -0.75 4.35 4.40 2puiA1 LEU 117 HB2 -1.04 0.02 -0.03 -0.04 1.64 0.55 2puiA1 LEU 117 HB3 -0.83 -0.04 0.03 -0.04 1.64 0.76 2puiA1 LEU 117 HG -0.12 0.09 -0.50 -0.04 1.64 1.08 2puiA1 LEU 117 HD13 -0.07 -0.01 -0.18 -0.04 0.93 0.64 2puiA1 LEU 117 HD23 -0.02 0.04 -0.20 -0.04 0.89 0.67 2puiA1 SER 118 H 0.00 0.12 -0.18 -0.55 8.46 7.86 2puiA1 SER 118 HA -0.08 0.17 0.42 -0.75 4.49 4.24 2puiA1 SER 118 HB2 0.08 0.00 -0.06 -0.04 3.95 3.93 2puiA1 SER 118 HB3 -0.04 0.07 0.06 -0.04 3.93 3.98 2puiA1 HIS 119 H -0.01 0.03 -0.46 -0.55 8.41 7.43 2puiA1 HIS 119 HA 0.01 0.14 0.59 -0.75 4.63 4.61 2puiA1 HIS 119 HB2 0.02 -0.00 0.05 -0.04 3.26 3.29 2puiA1 HIS 119 HB3 0.01 -0.00 -0.00 -0.04 3.20 3.16 2puiA1 HIS 119 HD2 0.01 -0.04 -0.21 -0.04 6.97 6.69 2puiA1 HIS 119 HE1 -0.06 0.11 -0.01 -0.04 7.75 7.75 2puiA1 LEU 120 H -0.45 0.32 -0.41 -0.55 8.37 7.28 2puiA1 LEU 120 HA -0.04 0.14 0.74 -0.75 4.35 4.44 2puiA1 LEU 120 HB2 -0.35 0.13 -0.10 -0.04 1.64 1.28 2puiA1 LEU 120 HB3 0.01 -0.05 -0.17 -0.04 1.64 1.39 2puiA1 LEU 120 HG -1.08 -0.09 -0.30 -0.04 1.64 0.13 2puiA1 LEU 120 HD13 -0.18 0.01 -0.31 -0.04 0.93 0.41 2puiA1 LEU 120 HD23 -0.01 0.02 -0.29 -0.04 0.89 0.57 2puiA1 LYS 121 H 0.11 0.61 0.27 -0.55 8.42 8.85 2puiA1 LYS 121 HA 0.16 0.16 0.86 -0.75 4.32 4.75 2puiA1 LYS 121 HB2 0.12 0.03 -0.03 -0.04 1.87 1.94 2puiA1 LYS 121 HB3 0.16 0.02 0.09 -0.04 1.79 2.02 2puiA1 LYS 121 HG2 0.09 0.09 -0.08 -0.04 1.46 1.52 2puiA1 LYS 121 HG3 0.07 -0.01 0.07 -0.04 1.46 1.54 2puiA1 LYS 121 HD2 0.15 -0.03 -0.03 -0.04 1.69 1.73 2puiA1 LYS 121 HD3 0.08 -0.01 -0.14 -0.04 1.68 1.57 2puiA1 LYS 121 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 2puiA1 LYS 121 HE3 0.07 0.04 -0.04 -0.04 2.99 3.02 2puiA1 ILE 122 H -0.07 0.15 0.16 -0.55 8.25 7.95 2puiA1 ILE 122 HA -0.42 0.29 0.71 -0.75 4.18 4.01 2puiA1 ILE 122 HB -0.12 -0.06 0.20 -0.04 1.89 1.87 2puiA1 ILE 122 HG12 -0.44 -0.00 0.08 -0.04 1.49 1.10 2puiA1 ILE 122 HG13 -0.24 0.01 0.08 -0.04 1.21 1.03 2puiA1 ILE 122 HG23 -0.13 -0.05 0.06 -0.04 0.93 0.77 2puiA1 ILE 122 HD13 -0.85 0.06 -0.08 -0.04 0.88 -0.03 2puiA1 ALA 123 H -0.16 0.75 0.40 -0.55 8.40 8.84 2puiA1 ALA 123 HA 0.00 0.02 0.23 -0.75 4.34 3.83 2puiA1 ALA 123 HB3 -0.09 0.04 0.05 -0.04 1.41 1.38 2puiA1 ARG 124 H -0.02 0.34 -0.19 -0.55 8.46 8.04 2puiA1 ARG 124 HA 0.02 0.09 0.33 -0.75 4.34 4.03 2puiA1 ARG 124 HB2 0.03 -0.14 -0.28 -0.04 1.90 1.48 2puiA1 ARG 124 HB3 0.01 0.00 -0.05 -0.04 1.80 1.73 2puiA1 ARG 124 HG2 0.01 0.07 -0.17 -0.04 1.67 1.54 2puiA1 ARG 124 HG3 0.01 0.03 -0.01 -0.04 1.67 1.67 2puiA1 ARG 124 HD2 0.02 0.07 -0.03 -0.04 3.22 3.24 2puiA1 ARG 124 HD3 0.00 -0.16 0.03 -0.04 3.22 3.05 2puiA1 LYS 125 H 0.00 0.08 -0.25 -0.55 8.42 7.70 2puiA1 LYS 125 HA 0.02 0.06 0.42 -0.75 4.32 4.06 2puiA1 LYS 125 HB2 0.00 -0.04 0.09 -0.04 1.87 1.88 2puiA1 LYS 125 HB3 0.01 0.11 0.12 -0.04 1.79 1.99 2puiA1 LYS 125 HG2 0.03 0.03 -0.23 -0.04 1.46 1.24 2puiA1 LYS 125 HG3 0.01 0.01 -0.00 -0.04 1.46 1.44 2puiA1 LYS 125 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2puiA1 LYS 125 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 2puiA1 LYS 125 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 2puiA1 LYS 125 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2puiA1 GLY 126 H 0.11 0.54 -0.12 -0.55 8.43 8.42 2puiA1 GLY 126 HA2 0.07 0.01 0.36 -0.51 4.01 3.94 2puiA1 GLY 126 HA3 0.30 0.03 0.21 -0.51 4.01 4.05 2puiA1 LEU 127 H 0.13 0.65 -0.17 -0.55 8.37 8.43 2puiA1 LEU 127 HA -0.06 0.24 0.37 -0.75 4.35 4.15 2puiA1 LEU 127 HB2 0.03 0.03 0.10 -0.04 1.64 1.76 2puiA1 LEU 127 HB3 -0.01 -0.01 -0.03 -0.04 1.64 1.55 2puiA1 LEU 127 HG 0.22 -0.01 -0.03 -0.04 1.64 1.79 2puiA1 LEU 127 HD13 0.03 -0.04 -0.15 -0.04 0.93 0.73 2puiA1 LEU 127 HD23 0.05 0.07 -0.09 -0.04 0.89 0.88 2puiA1 ILE 128 H 0.01 0.44 -0.19 -0.55 8.25 7.96 2puiA1 ILE 128 HA -0.02 0.09 0.49 -0.75 4.18 3.99 2puiA1 ILE 128 HB 0.00 0.06 0.14 -0.04 1.89 2.05 2puiA1 ILE 128 HG12 -0.01 0.04 -0.02 -0.04 1.49 1.45 2puiA1 ILE 128 HG13 -0.00 0.08 0.04 -0.04 1.21 1.29 2puiA1 ILE 128 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 2puiA1 ILE 128 HD13 0.00 -0.07 -0.22 -0.04 0.88 0.55 2puiA1 GLU 129 H -0.01 0.39 -0.22 -0.55 8.60 8.21 2puiA1 GLU 129 HA -0.02 0.06 0.53 -0.75 4.29 4.11 2puiA1 GLU 129 HB2 -0.02 0.05 0.12 -0.04 2.09 2.20 2puiA1 GLU 129 HB3 -0.01 -0.08 0.12 -0.04 1.99 1.97 2puiA1 GLU 129 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 2puiA1 GLU 129 HG3 0.01 0.22 0.05 -0.04 2.34 2.57 2puiA1 GLY 130 H -0.05 0.32 -0.66 -0.55 8.43 7.49 2puiA1 GLY 130 HA2 -0.07 0.08 0.24 -0.51 4.01 3.75 2puiA1 GLY 130 HA3 -0.06 0.06 0.60 -0.51 4.01 4.10 2puiA1 GLU 131 H -0.14 0.40 -0.10 -0.55 8.60 8.21 2puiA1 GLU 131 HA -0.23 0.00 0.56 -0.75 4.29 3.86 2puiA1 GLU 131 HB2 -0.55 0.02 -0.24 -0.04 2.09 1.27 2puiA1 GLU 131 HB3 -1.01 -0.18 -0.09 -0.04 1.99 0.68 2puiA1 GLU 131 HG2 -0.12 0.12 -0.02 -0.04 2.34 2.28 2puiA1 GLU 131 HG3 -0.13 -0.06 -0.03 -0.04 2.34 2.08 2puiA1 ASN 132 H -0.25 0.03 0.13 -0.55 8.53 7.89 2puiA1 ASN 132 HA -0.09 0.32 0.86 -0.75 4.76 5.10 2puiA1 ASN 132 HB2 -0.09 -0.06 0.03 -0.04 2.88 2.72 2puiA1 ASN 132 HB3 -0.06 -0.03 -0.01 -0.04 2.79 2.65 2puiA1 ASN 132 HD21 -0.07 0.04 0.00 -0.04 7.03 6.96 2puiA1 ASN 132 HD22 -0.08 -0.07 0.01 -0.04 7.74 7.56 2puiA1 TYR 133 H -0.36 -0.02 -0.06 -0.55 8.29 7.30 2puiA1 TYR 133 HA 0.00 0.05 0.29 -0.75 4.56 4.15 2puiA1 TYR 133 HB2 -0.01 0.08 -0.07 -0.04 3.06 3.02 2puiA1 TYR 133 HB3 0.01 -0.01 0.02 -0.04 2.98 2.96 2puiA1 TYR 133 HD2 0.00 0.04 -0.30 -0.04 7.15 6.84 2puiA1 TYR 133 HE2 0.01 0.01 -0.16 -0.04 6.85 6.67 2puiA1 PRO 134 HA -0.01 0.13 0.18 -0.51 4.44 4.22 2puiA1 PRO 134 HB2 -0.59 0.06 0.02 -0.04 2.28 1.74 2puiA1 PRO 134 HB3 -0.19 0.03 0.08 -0.04 2.02 1.90 2puiA1 PRO 134 HG2 -0.15 0.07 0.09 -0.04 2.03 2.00 2puiA1 PRO 134 HG3 -0.10 0.03 0.04 -0.04 2.03 1.96 2puiA1 PRO 134 HD2 -0.02 0.28 0.22 -0.04 3.68 4.12 2puiA1 PRO 134 HD3 -0.01 -0.03 0.16 -0.04 3.65 3.73 2puiA1 HIS 135 H -0.04 0.19 -0.29 -0.55 8.41 7.72 2puiA1 HIS 135 HA -0.08 0.14 0.73 -0.75 4.63 4.67 2puiA1 HIS 135 HB2 -0.20 0.10 -0.10 -0.04 3.26 3.02 2puiA1 HIS 135 HB3 -0.72 -0.05 0.05 -0.04 3.20 2.44 2puiA1 HIS 135 HD2 -0.01 -0.02 -0.05 -0.04 6.97 6.84 2puiA1 HIS 135 HE1 0.20 -0.02 -0.00 -0.04 7.75 7.89 2puiA1 LEU 136 H 0.07 0.52 -0.22 -0.55 8.37 8.19 2puiA1 LEU 136 HA -0.01 0.03 0.22 -0.75 4.35 3.84 2puiA1 LEU 136 HB2 -0.03 0.04 0.10 -0.04 1.64 1.70 2puiA1 LEU 136 HB3 -0.57 0.07 0.10 -0.04 1.64 1.20 2puiA1 LEU 136 HG 0.03 -0.05 -0.24 -0.04 1.64 1.33 2puiA1 LEU 136 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.75 2puiA1 LEU 136 HD23 -0.08 0.01 -0.10 -0.04 0.89 0.68 2puiA1 SER 137 H 0.03 0.22 -0.25 -0.55 8.46 7.91 2puiA1 SER 137 HA 0.10 0.07 0.35 -0.75 4.49 4.25 2puiA1 SER 137 HB2 0.20 -0.04 -0.03 -0.04 3.95 4.04 2puiA1 SER 137 HB3 0.23 0.06 0.10 -0.04 3.93 4.28 2puiA1 GLN 138 H 0.05 0.16 -0.17 -0.55 8.47 7.97 2puiA1 GLN 138 HA 0.07 0.04 0.48 -0.75 4.36 4.20 2puiA1 GLN 138 HB2 -0.06 0.10 0.09 -0.04 2.15 2.25 2puiA1 GLN 138 HB3 0.07 0.01 0.01 -0.04 2.02 2.07 2puiA1 GLN 138 HG2 0.07 -0.01 0.03 -0.04 2.40 2.45 2puiA1 GLN 138 HG3 0.07 -0.04 0.07 -0.04 2.39 2.45 2puiA1 GLN 138 HE21 0.23 -0.01 -0.02 -0.04 6.97 7.12 2puiA1 GLN 138 HE22 0.08 0.01 0.02 -0.04 7.69 7.76 2puiA1 HIS 139 H -0.05 0.64 -0.17 -0.55 8.41 8.29 2puiA1 HIS 139 HA 0.07 0.04 0.31 -0.75 4.63 4.30 2puiA1 HIS 139 HB2 0.00 0.09 0.05 -0.04 3.26 3.36 2puiA1 HIS 139 HB3 -0.01 0.01 -0.06 -0.04 3.20 3.10 2puiA1 HIS 139 HD2 0.09 -0.04 -0.11 -0.04 6.97 6.86 2puiA1 HIS 139 HE1 0.06 0.15 -0.31 -0.04 7.75 7.61 2puiA1 ILE 140 H -0.00 0.64 0.00 -0.55 8.25 8.34 2puiA1 ILE 140 HA -0.11 0.04 0.44 -0.75 4.18 3.80 2puiA1 ILE 140 HB -0.40 0.02 0.06 -0.04 1.89 1.53 2puiA1 ILE 140 HG12 -0.21 0.28 0.07 -0.04 1.49 1.60 2puiA1 ILE 140 HG13 -0.71 -0.04 -0.08 -0.04 1.21 0.34 2puiA1 ILE 140 HG23 -1.17 -0.01 -0.11 -0.04 0.93 -0.40 2puiA1 ILE 140 HD13 -0.36 -0.01 -0.11 -0.04 0.88 0.35 2puiA1 GLY 141 H 0.05 0.57 -0.21 -0.55 8.43 8.28 2puiA1 GLY 141 HA2 0.13 -0.00 0.45 -0.51 4.01 4.08 2puiA1 GLY 141 HA3 0.10 0.07 0.31 -0.51 4.01 3.98 2puiA1 GLU 142 H 0.12 0.53 -0.24 -0.55 8.60 8.46 2puiA1 GLU 142 HA 0.09 0.01 0.46 -0.75 4.29 4.10 2puiA1 GLU 142 HB2 0.12 0.01 0.09 -0.04 2.09 2.28 2puiA1 GLU 142 HB3 0.15 0.13 0.15 -0.04 1.99 2.38 2puiA1 GLU 142 HG2 0.12 -0.02 -0.18 -0.04 2.34 2.22 2puiA1 GLU 142 HG3 0.11 -0.03 0.02 -0.04 2.34 2.39 2puiA1 PHE 143 H 0.20 0.62 -0.03 -0.55 8.34 8.58 2puiA1 PHE 143 HA 0.01 0.02 0.41 -0.75 4.62 4.30 2puiA1 PHE 143 HB2 -0.07 0.05 0.11 -0.04 3.15 3.20 2puiA1 PHE 143 HB3 -0.08 0.08 0.19 -0.04 3.06 3.22 2puiA1 PHE 143 HD2 -0.06 0.03 -0.10 -0.04 7.28 7.10 2puiA1 PHE 143 HE2 0.01 -0.03 -0.08 -0.04 7.38 7.23 2puiA1 PHE 143 HZ 0.16 -0.01 -0.09 -0.04 7.32 7.33 2puiA1 LEU 144 H 0.22 0.68 -0.19 -0.55 8.37 8.53 2puiA1 LEU 144 HA 0.05 -0.03 0.33 -0.75 4.35 3.95 2puiA1 LEU 144 HB2 0.22 0.12 0.16 -0.04 1.64 2.10 2puiA1 LEU 144 HB3 0.09 -0.08 -0.04 -0.04 1.64 1.57 2puiA1 LEU 144 HG 0.12 0.11 -0.02 -0.04 1.64 1.81 2puiA1 LEU 144 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 2puiA1 LEU 144 HD23 0.06 -0.02 -0.16 -0.04 0.89 0.73 2puiA1 GLY 145 H 0.25 0.62 -0.07 -0.55 8.43 8.68 2puiA1 GLY 145 HA2 0.23 -0.05 0.34 -0.51 4.01 4.02 2puiA1 GLY 145 HA3 0.04 0.05 0.30 -0.51 4.01 3.89 2puiA1 LYS 146 H 0.08 0.62 -0.16 -0.55 8.42 8.40 2puiA1 LYS 146 HA 0.22 0.08 0.57 -0.75 4.32 4.43 2puiA1 LYS 146 HB2 0.06 0.04 0.06 -0.04 1.87 1.99 2puiA1 LYS 146 HB3 0.17 0.00 -0.02 -0.04 1.79 1.91 2puiA1 LYS 146 HG2 0.15 -0.04 -0.05 -0.04 1.46 1.48 2puiA1 LYS 146 HG3 0.09 0.10 0.04 -0.04 1.46 1.66 2puiA1 LYS 146 HD2 0.11 0.09 -0.04 -0.04 1.69 1.81 2puiA1 LYS 146 HD3 0.12 0.01 0.01 -0.04 1.68 1.77 2puiA1 LYS 146 HE2 0.08 -0.04 -0.00 -0.04 2.99 2.98 2puiA1 LYS 146 HE3 0.10 -0.05 -0.01 -0.04 2.99 2.99 2puiA1 THR 147 H -0.15 0.59 0.04 -0.55 8.28 8.21 2puiA1 THR 147 HA -0.12 0.03 0.32 -0.75 4.39 3.87 2puiA1 THR 147 HB -0.27 -0.01 -0.01 -0.04 4.32 3.98 2puiA1 THR 147 HG23 -0.73 -0.01 0.06 -0.04 1.22 0.51 2puiA1 LEU 148 H 0.07 0.55 -0.23 -0.55 8.37 8.22 2puiA1 LEU 148 HA 0.02 0.07 0.27 -0.75 4.35 3.95 2puiA1 LEU 148 HB2 0.40 0.12 0.08 -0.04 1.64 2.19 2puiA1 LEU 148 HB3 0.23 -0.13 0.04 -0.04 1.64 1.73 2puiA1 LEU 148 HG 0.06 0.08 0.10 -0.04 1.64 1.85 2puiA1 LEU 148 HD13 0.06 -0.01 0.02 -0.04 0.93 0.96 2puiA1 LEU 148 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 2puiA1 PHE 149 H 0.26 0.44 -0.23 -0.55 8.34 8.26 2puiA1 PHE 149 HA 0.08 -0.03 0.63 -0.75 4.62 4.54 2puiA1 PHE 149 HB2 -0.48 -0.02 0.17 -0.04 3.15 2.78 2puiA1 PHE 149 HB3 -0.46 0.12 0.18 -0.04 3.06 2.86 2puiA1 PHE 149 HD2 -1.42 0.01 -0.14 -0.04 7.28 5.69 2puiA1 PHE 149 HE2 -0.47 0.04 -0.16 -0.04 7.38 6.75 2puiA1 PHE 149 HZ -0.38 0.02 -0.31 -0.04 7.32 6.61 2puiA1 TYR 150 H 0.03 0.64 -0.11 -0.55 8.29 8.30 2puiA1 TYR 150 HA -0.19 0.06 0.12 -0.75 4.56 3.79 2puiA1 TYR 150 HB2 -0.70 0.11 0.06 -0.04 3.06 2.49 2puiA1 TYR 150 HB3 -0.49 -0.02 0.07 -0.04 2.98 2.50 2puiA1 TYR 150 HD2 -0.02 0.10 0.06 -0.04 7.15 7.25 2puiA1 TYR 150 HE2 0.05 -0.00 0.01 -0.04 6.85 6.86 2puiA1 SER 151 H -0.10 0.28 -0.36 -0.55 8.46 7.74 2puiA1 SER 151 HA 0.01 0.18 0.86 -0.75 4.49 4.79 2puiA1 SER 151 HB2 -0.18 0.04 0.12 -0.04 3.95 3.89 2puiA1 SER 151 HB3 -0.10 -0.11 0.17 -0.04 3.93 3.85 2puiA1 SER 152 H -0.22 0.36 -0.15 -0.55 8.46 7.90 2puiA1 SER 152 HA -0.04 0.35 0.81 -0.75 4.49 4.85 2puiA1 SER 152 HB2 -0.26 -0.06 0.27 -0.04 3.95 3.87 2puiA1 SER 152 HB3 -0.06 0.20 0.20 -0.04 3.93 4.22 2puiA1 ASP 153 H -0.28 0.27 0.24 -0.55 8.40 8.08 2puiA1 ASP 153 HA -0.14 0.16 0.49 -0.75 4.63 4.39 2puiA1 ASP 153 HB2 -0.32 -0.04 0.11 -0.04 2.71 2.41 2puiA1 ASP 153 HB3 -0.14 -0.02 0.07 -0.04 2.70 2.57 2puiA1 TYR 154 H -0.62 0.07 -0.16 -0.55 8.29 7.04 2puiA1 TYR 154 HA -0.25 -0.03 0.52 -0.75 4.56 4.04 2puiA1 TYR 154 HB2 -0.90 0.13 0.08 -0.04 3.06 2.33 2puiA1 TYR 154 HB3 -0.50 -0.01 0.08 -0.04 2.98 2.51 2puiA1 TYR 154 HD2 -0.08 0.04 0.05 -0.04 7.15 7.12 2puiA1 TYR 154 HE2 0.36 -0.01 -0.00 -0.04 6.85 7.16 2puiA1 ALA 155 H -0.43 0.13 -0.30 -0.55 8.40 7.25 2puiA1 ALA 155 HA -0.15 0.22 0.54 -0.75 4.34 4.20 2puiA1 ALA 155 HB3 -0.54 0.00 -0.01 -0.04 1.41 0.82 2puiA1 LEU 156 H -0.14 0.35 -0.00 -0.55 8.37 8.02 2puiA1 LEU 156 HA -0.01 0.17 0.89 -0.75 4.35 4.64 2puiA1 LEU 156 HB2 -0.05 0.03 -0.10 -0.04 1.64 1.48 2puiA1 LEU 156 HB3 -0.01 -0.12 0.02 -0.04 1.64 1.48 2puiA1 LEU 156 HG -0.02 0.12 -0.18 -0.04 1.64 1.51 2puiA1 LEU 156 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.78 2puiA1 LEU 156 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.89 2puiA1 GLU 157 H -0.01 0.12 0.17 -0.55 8.60 8.33 2puiA1 GLU 157 HA -0.02 0.19 0.61 -0.75 4.29 4.32 2puiA1 GLU 157 HB2 -0.01 -0.11 0.19 -0.04 2.09 2.12 2puiA1 GLU 157 HB3 -0.01 -0.06 0.13 -0.04 1.99 2.00 2puiA1 GLU 157 HG2 -0.01 0.05 0.09 -0.04 2.34 2.43 2puiA1 GLU 157 HG3 -0.01 0.08 0.11 -0.04 2.34 2.48 2puiA1 PRO 158 HA -0.06 0.12 0.37 -0.51 4.44 4.36 2puiA1 PRO 158 HB2 -0.03 -0.01 0.05 -0.04 2.28 2.25 2puiA1 PRO 158 HB3 -0.04 0.05 0.10 -0.04 2.02 2.09 2puiA1 PRO 158 HG2 -0.02 0.02 0.11 -0.04 2.03 2.11 2puiA1 PRO 158 HG3 -0.04 0.14 0.14 -0.04 2.03 2.23 2puiA1 PRO 158 HD2 -0.02 0.03 0.24 -0.04 3.68 3.88 2puiA1 PRO 158 HD3 -0.03 0.25 0.32 -0.04 3.65 4.15 2puiA1 LYS 159 H -0.03 0.11 -0.21 -0.55 8.42 7.74 2puiA1 LYS 159 HA -0.03 0.11 0.45 -0.75 4.32 4.09 2puiA1 LYS 159 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.85 2puiA1 LYS 159 HB3 -0.02 0.05 -0.04 -0.04 1.79 1.75 2puiA1 LYS 159 HG2 -0.02 0.04 0.02 -0.04 1.46 1.46 2puiA1 LYS 159 HG3 -0.02 -0.03 0.00 -0.04 1.46 1.37 2puiA1 LYS 159 HD2 -0.01 0.02 0.01 -0.04 1.69 1.66 2puiA1 LYS 159 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.64 2puiA1 LYS 159 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 2puiA1 LYS 159 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2puiA1 VAL 160 H -0.02 0.07 -0.22 -0.55 8.24 7.53 2puiA1 VAL 160 HA -0.01 0.06 0.55 -0.75 4.13 3.98 2puiA1 VAL 160 HB -0.01 0.11 0.16 -0.04 2.12 2.35 2puiA1 VAL 160 HG13 0.02 0.02 -0.09 -0.04 0.97 0.87 2puiA1 VAL 160 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 2puiA1 LYS 161 H -0.04 0.59 -0.10 -0.55 8.42 8.31 2puiA1 LYS 161 HA -0.08 0.03 0.26 -0.75 4.32 3.78 2puiA1 LYS 161 HB2 -0.06 0.05 -0.11 -0.04 1.87 1.71 2puiA1 LYS 161 HB3 -0.10 0.04 0.02 -0.04 1.79 1.71 2puiA1 LYS 161 HG2 -0.11 0.03 -0.05 -0.04 1.46 1.29 2puiA1 LYS 161 HG3 -0.03 -0.03 -0.24 -0.04 1.46 1.12 2puiA1 LYS 161 HD2 -0.13 -0.03 -0.14 -0.04 1.69 1.35 2puiA1 LYS 161 HD3 -0.35 -0.08 -0.35 -0.04 1.68 0.86 2puiA1 LYS 161 HE2 0.02 0.00 -0.15 -0.04 2.99 2.83 2puiA1 LYS 161 HE3 -0.01 -0.10 -0.00 -0.04 2.99 2.83 2puiA1 LYS 162 H -0.09 0.55 -0.26 -0.55 8.42 8.07 2puiA1 LYS 162 HA -0.16 0.03 0.47 -0.75 4.32 3.91 2puiA1 LYS 162 HB2 -0.06 0.09 0.11 -0.04 1.87 1.97 2puiA1 LYS 162 HB3 -0.06 -0.06 0.05 -0.04 1.79 1.68 2puiA1 LYS 162 HG2 -0.08 -0.04 0.04 -0.04 1.46 1.35 2puiA1 LYS 162 HG3 -0.07 0.30 0.10 -0.04 1.46 1.75 2puiA1 LYS 162 HD2 -0.04 -0.05 -0.06 -0.04 1.69 1.50 2puiA1 LYS 162 HD3 -0.04 -0.02 0.00 -0.04 1.68 1.58 2puiA1 LYS 162 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 2puiA1 LYS 162 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.92 2puiA1 GLN 163 H -0.06 0.45 -0.27 -0.55 8.47 8.04 2puiA1 GLN 163 HA -0.03 0.03 0.64 -0.75 4.36 4.24 2puiA1 GLN 163 HB2 -0.02 0.20 0.24 -0.04 2.15 2.54 2puiA1 GLN 163 HB3 -0.00 -0.04 -0.03 -0.04 2.02 1.91 2puiA1 GLN 163 HG2 -0.02 0.03 0.05 -0.04 2.40 2.42 2puiA1 GLN 163 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.35 2puiA1 GLN 163 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.92 2puiA1 GLN 163 HE22 -0.02 0.01 0.00 -0.04 7.69 7.64 2puiA1 LEU 164 H -0.04 0.44 -0.02 -0.55 8.37 8.20 2puiA1 LEU 164 HA 0.19 -0.01 0.43 -0.75 4.35 4.21 2puiA1 LEU 164 HB2 -0.06 0.15 0.08 -0.04 1.64 1.76 2puiA1 LEU 164 HB3 0.35 -0.02 -0.02 -0.04 1.64 1.90 2puiA1 LEU 164 HG 0.06 0.06 -0.06 -0.04 1.64 1.67 2puiA1 LEU 164 HD13 0.14 0.01 -0.05 -0.04 0.93 0.98 2puiA1 LEU 164 HD23 0.21 -0.01 -0.04 -0.04 0.89 1.00 2puiA1 VAL 165 H -0.35 0.57 -0.23 -0.55 8.24 7.68 2puiA1 VAL 165 HA -0.23 -0.02 0.41 -0.75 4.13 3.53 2puiA1 VAL 165 HB -0.20 0.16 0.14 -0.04 2.12 2.18 2puiA1 VAL 165 HG13 -0.04 -0.02 -0.10 -0.04 0.97 0.77 2puiA1 VAL 165 HG23 -0.64 0.05 -0.02 -0.04 0.95 0.30 2puiA1 LYS 166 H -0.05 0.35 -0.21 -0.55 8.42 7.96 2puiA1 LYS 166 HA 0.01 -0.01 0.40 -0.75 4.32 3.96 2puiA1 LYS 166 HB2 -0.02 0.12 0.18 -0.04 1.87 2.11 2puiA1 LYS 166 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.71 2puiA1 LYS 166 HG2 -0.02 -0.06 0.07 -0.04 1.46 1.41 2puiA1 LYS 166 HG3 -0.04 0.28 0.21 -0.04 1.46 1.87 2puiA1 LYS 166 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.63 2puiA1 LYS 166 HD3 -0.02 -0.01 0.06 -0.04 1.68 1.67 2puiA1 LYS 166 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.95 2puiA1 LYS 166 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 2puiA1 GLN 167 H 0.02 0.51 -0.06 -0.55 8.47 8.39 2puiA1 GLN 167 HA -0.10 -0.03 0.34 -0.75 4.36 3.83 2puiA1 GLN 167 HB2 -0.01 0.07 0.09 -0.04 2.15 2.26 2puiA1 GLN 167 HB3 -0.31 -0.05 0.00 -0.04 2.02 1.62 2puiA1 GLN 167 HG2 -0.07 -0.06 0.02 -0.04 2.40 2.25 2puiA1 GLN 167 HG3 -0.02 0.18 0.06 -0.04 2.39 2.56 2puiA1 GLN 167 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.86 2puiA1 GLN 167 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 2puiA1 PHE 168 H 0.26 0.47 -0.38 -0.55 8.34 8.13 2puiA1 PHE 168 HA 0.08 0.14 0.68 -0.75 4.62 4.78 2puiA1 PHE 168 HB2 0.28 0.14 0.02 -0.04 3.15 3.55 2puiA1 PHE 168 HB3 0.17 -0.10 0.01 -0.04 3.06 3.09 2puiA1 PHE 168 HD2 0.12 0.14 -0.07 -0.04 7.28 7.44 2puiA1 PHE 168 HE2 0.06 -0.00 -0.11 -0.04 7.38 7.29 2puiA1 PHE 168 HZ 0.05 0.02 -0.31 -0.04 7.32 7.04 2puiA1 THR 169 H 0.10 0.40 -0.29 -0.55 8.28 7.94 2puiA1 THR 169 HA 0.19 -0.01 0.66 -0.75 4.39 4.47 2puiA1 THR 169 HB 0.07 -0.08 0.10 -0.04 4.32 4.37 2puiA1 THR 169 HG23 0.06 0.09 0.12 -0.04 1.22 1.45 2puiA1 ASN 170 H 0.04 0.11 0.09 -0.55 8.53 8.23 2puiA1 ASN 170 HA -0.01 0.12 0.73 -0.75 4.76 4.85 2puiA1 ASN 170 HB2 0.14 0.45 -0.01 -0.04 2.88 3.43 2puiA1 ASN 170 HB3 -0.06 -0.09 0.12 -0.04 2.79 2.72 2puiA1 ASN 170 HD21 -0.01 0.29 0.17 -0.04 7.03 7.43 2puiA1 ASN 170 HD22 0.14 0.62 -0.17 -0.04 7.74 8.29 2puiA1 PRO 171 HA -0.07 0.11 0.32 -0.51 4.44 4.29 2puiA1 PRO 171 HB2 -0.03 0.02 -0.01 -0.04 2.28 2.22 2puiA1 PRO 171 HB3 -0.03 0.08 0.08 -0.04 2.02 2.11 2puiA1 PRO 171 HG2 -0.03 -0.02 0.08 -0.04 2.03 2.01 2puiA1 PRO 171 HG3 -0.02 0.10 0.03 -0.04 2.03 2.09 2puiA1 PRO 171 HD2 -0.03 0.20 0.09 -0.04 3.68 3.90 2puiA1 PRO 171 HD3 -0.01 0.14 -0.36 -0.04 3.65 3.38 2puiA1 GLU 172 H -0.06 0.14 -0.07 -0.55 8.60 8.07 2puiA1 GLU 172 HA -0.03 0.13 0.52 -0.75 4.29 4.16 2puiA1 GLU 172 HB2 -0.07 -0.02 0.10 -0.04 2.09 2.07 2puiA1 GLU 172 HB3 -0.05 0.07 0.06 -0.04 1.99 2.02 2puiA1 GLU 172 HG2 -0.03 0.08 0.05 -0.04 2.34 2.40 2puiA1 GLU 172 HG3 -0.04 -0.01 0.06 -0.04 2.34 2.31 2puiA1 LEU 173 H -0.11 0.14 -0.13 -0.55 8.37 7.73 2puiA1 LEU 173 HA -0.17 0.06 0.56 -0.75 4.35 4.05 2puiA1 LEU 173 HB2 -0.19 0.10 0.08 -0.04 1.64 1.58 2puiA1 LEU 173 HB3 -0.54 0.04 -0.04 -0.04 1.64 1.06 2puiA1 LEU 173 HG -0.38 0.22 -0.07 -0.04 1.64 1.37 2puiA1 LEU 173 HD13 -0.97 -0.01 -0.06 -0.04 0.93 -0.15 2puiA1 LEU 173 HD23 -0.17 -0.03 -0.08 -0.04 0.89 0.58 2puiA1 CYS 174 H -0.12 0.61 -0.03 -0.55 8.50 8.41 2puiA1 CYS 174 HA 0.02 0.06 0.61 -0.75 4.58 4.52 2puiA1 CYS 174 HB2 -0.20 0.05 0.07 -0.04 2.97 2.84 2puiA1 CYS 174 HB3 -0.24 -0.02 -0.04 -0.04 2.97 2.64 2puiA1 ASP 175 H -0.01 0.43 -0.25 -0.55 8.40 8.02 2puiA1 ASP 175 HA 0.05 0.00 0.41 -0.75 4.63 4.34 2puiA1 ASP 175 HB2 -0.00 0.10 0.17 -0.04 2.71 2.94 2puiA1 ASP 175 HB3 0.01 0.15 0.22 -0.04 2.70 3.03 2puiA1 ILE 176 H 0.07 0.39 -0.18 -0.55 8.25 7.99 2puiA1 ILE 176 HA 0.09 0.00 0.43 -0.75 4.18 3.95 2puiA1 ILE 176 HB 0.32 0.19 0.16 -0.04 1.89 2.52 2puiA1 ILE 176 HG12 0.06 -0.03 0.08 -0.04 1.49 1.56 2puiA1 ILE 176 HG13 0.03 0.26 0.22 -0.04 1.21 1.69 2puiA1 ILE 176 HG23 0.21 -0.02 -0.07 -0.04 0.93 1.00 2puiA1 ILE 176 HD13 0.04 -0.02 0.01 -0.04 0.88 0.87 2puiA1 THR 177 H 0.22 0.42 -0.23 -0.55 8.28 8.15 2puiA1 THR 177 HA 0.08 -0.05 0.41 -0.75 4.39 4.07 2puiA1 THR 177 HB 0.13 0.10 0.12 -0.04 4.32 4.63 2puiA1 THR 177 HG23 -0.14 -0.02 -0.06 -0.04 1.22 0.96 2puiA1 GLU 178 H 0.15 0.82 0.04 -0.55 8.60 9.06 2puiA1 GLU 178 HA 0.19 -0.01 0.39 -0.75 4.29 4.12 2puiA1 GLU 178 HB2 0.11 0.05 0.10 -0.04 2.09 2.30 2puiA1 GLU 178 HB3 0.11 -0.04 -0.01 -0.04 1.99 2.01 2puiA1 GLU 178 HG2 0.23 -0.02 -0.03 -0.04 2.34 2.49 2puiA1 GLU 178 HG3 0.35 0.01 0.02 -0.04 2.34 2.68 2puiA1 ARG 179 H 0.11 0.51 -0.38 -0.55 8.46 8.15 2puiA1 ARG 179 HA 0.14 0.04 0.60 -0.75 4.34 4.36 2puiA1 ARG 179 HB2 0.08 0.16 0.19 -0.04 1.90 2.30 2puiA1 ARG 179 HB3 0.08 -0.10 0.02 -0.04 1.80 1.76 2puiA1 ARG 179 HG2 0.04 -0.05 -0.01 -0.04 1.67 1.61 2puiA1 ARG 179 HG3 0.06 0.07 0.01 -0.04 1.67 1.77 2puiA1 ARG 179 HD2 0.03 0.03 -0.03 -0.04 3.22 3.21 2puiA1 ARG 179 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 2puiA1 LEU 180 H 0.10 0.74 0.19 -0.55 8.37 8.85 2puiA1 LEU 180 HA 0.10 -0.03 0.30 -0.75 4.35 3.97 2puiA1 LEU 180 HB2 0.06 0.05 0.14 -0.04 1.64 1.85 2puiA1 LEU 180 HB3 0.05 -0.04 0.03 -0.04 1.64 1.64 2puiA1 LEU 180 HG 0.08 0.16 0.16 -0.04 1.64 2.00 2puiA1 LEU 180 HD13 0.07 -0.02 0.00 -0.04 0.93 0.94 2puiA1 LEU 180 HD23 0.08 -0.04 -0.01 -0.04 0.89 0.87 2puiA1 VAL 181 H 0.01 0.42 0.09 -0.55 8.24 8.21 2puiA1 VAL 181 HA -0.06 0.20 0.94 -0.75 4.13 4.45 2puiA1 VAL 181 HB -0.16 -0.02 -0.02 -0.04 2.12 1.88 2puiA1 VAL 181 HG13 -0.07 0.02 0.03 -0.04 0.97 0.91 2puiA1 VAL 181 HG23 -0.85 -0.01 -0.20 -0.04 0.95 -0.15 2puiA1 PHE 182 H 0.18 0.26 -0.24 -0.55 8.34 7.99 2puiA1 PHE 182 HA 0.29 0.15 0.63 -0.75 4.62 4.93 2puiA1 PHE 182 HB2 0.05 0.23 0.14 -0.04 3.15 3.53 2puiA1 PHE 182 HB3 0.10 -0.03 0.11 -0.04 3.06 3.20 2puiA1 PHE 182 HD2 -0.09 0.09 -0.11 -0.04 7.28 7.13 2puiA1 PHE 182 HE2 -0.48 -0.04 -0.16 -0.04 7.38 6.66 2puiA1 PHE 182 HZ 0.13 -0.07 -0.09 -0.04 7.32 7.25 2puiA1 THR 183 H 0.30 0.25 -0.16 -0.55 8.28 8.12 2puiA1 THR 183 HA 0.45 0.20 0.97 -0.75 4.39 5.26 2puiA1 THR 183 HB 0.21 -0.03 0.25 -0.04 4.32 4.70 2puiA1 THR 183 HG23 0.14 -0.03 -0.09 -0.04 1.22 1.19 2puiA1 ASP 184 H 0.25 0.72 0.26 -0.55 8.40 9.08 2puiA1 ASP 184 HA 0.42 -0.03 0.17 -0.75 4.63 4.44 2puiA1 ASP 184 HB2 0.17 0.12 0.07 -0.04 2.71 3.02 2puiA1 ASP 184 HB3 0.21 -0.09 -0.04 -0.04 2.70 2.74 2puiA1 PRO 185 HA 0.13 0.08 0.43 -0.51 4.44 4.57 2puiA1 PRO 185 HB2 -0.71 0.05 -0.16 -0.04 2.28 1.41 2puiA1 PRO 185 HB3 -0.20 -0.03 -0.07 -0.04 2.02 1.68 2puiA1 PRO 185 HG2 -0.10 0.12 0.04 -0.04 2.03 2.06 2puiA1 PRO 185 HG3 -0.00 -0.05 0.08 -0.04 2.03 2.01 2puiA1 PRO 185 HD2 0.17 0.05 -0.39 -0.04 3.68 3.47 2puiA1 PRO 185 HD3 0.12 0.07 0.13 -0.04 3.65 3.94 2puiA1 PHE 186 H 0.31 0.43 -0.49 -0.55 8.34 8.03 2puiA1 PHE 186 HA 0.18 0.10 0.49 -0.75 4.62 4.64 2puiA1 PHE 186 HB2 0.02 0.14 0.02 -0.04 3.15 3.29 2puiA1 PHE 186 HB3 -0.26 -0.05 0.09 -0.04 3.06 2.80 2puiA1 PHE 186 HD2 0.09 0.04 -0.25 -0.04 7.28 7.12 2puiA1 PHE 186 HE2 0.04 0.06 -0.09 -0.04 7.38 7.35 2puiA1 PHE 186 HZ 0.03 -0.05 -0.03 -0.04 7.32 7.23 2puiA1 PHE 187 H -0.02 0.48 -0.24 -0.55 8.34 8.01 2puiA1 PHE 187 HA -0.90 0.14 0.73 -0.75 4.62 3.84 2puiA1 PHE 187 HB2 -1.21 -0.02 -0.14 -0.04 3.15 1.75 2puiA1 PHE 187 HB3 -0.77 -0.09 -0.01 -0.04 3.06 2.15 2puiA1 PHE 187 HD2 -0.11 0.10 -0.10 -0.04 7.28 7.14 2puiA1 PHE 187 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.35 2puiA1 PHE 187 HZ 0.02 -0.05 -0.04 -0.04 7.32 7.21 2puiA1 ASP 188 H -0.87 0.14 0.04 -0.55 8.40 7.17 2puiA1 ASP 188 HA -1.04 0.18 0.64 -0.75 4.63 3.66 2puiA1 ASP 188 HB2 -0.96 0.00 0.09 -0.04 2.71 1.80 2puiA1 ASP 188 HB3 -0.33 -0.03 0.21 -0.04 2.70 2.51 2puiA1 HIS 189 H -0.06 0.58 0.01 -0.55 8.41 8.39 2puiA1 HIS 189 HA -0.04 0.16 0.88 -0.75 4.63 4.88 2puiA1 HIS 189 HB2 0.06 0.16 0.07 -0.04 3.26 3.51 2puiA1 HIS 189 HB3 0.02 -0.14 0.04 -0.04 3.20 3.08 2puiA1 HIS 189 HD2 -0.08 0.13 -0.19 -0.04 6.97 6.78 2puiA1 HIS 189 HE1 -0.39 0.03 -0.12 -0.04 7.75 7.22 2puiA1 ASP 190 H 0.07 0.13 0.14 -0.55 8.40 8.19 2puiA1 ASP 190 HA 0.06 0.15 0.20 -0.75 4.63 4.29 2puiA1 ASP 190 HB2 0.02 0.04 0.10 -0.04 2.71 2.83 2puiA1 ASP 190 HB3 0.02 0.00 0.09 -0.04 2.70 2.78 2puiA1 THR 191 H 0.10 -0.03 -0.31 -0.55 8.28 7.48 2puiA1 THR 191 HA 0.05 0.13 0.49 -0.75 4.39 4.30 2puiA1 THR 191 HB 0.07 -0.02 0.08 -0.04 4.32 4.40 2puiA1 THR 191 HG23 0.04 -0.01 -0.01 -0.04 1.22 1.20 2puiA1 ASN 192 H 0.16 0.26 -0.23 -0.55 8.53 8.17 2puiA1 ASN 192 HA 0.19 -0.08 0.31 -0.75 4.76 4.43 2puiA1 ASN 192 HB2 0.38 -0.00 0.03 -0.04 2.88 3.25 2puiA1 ASN 192 HB3 0.54 0.14 0.04 -0.04 2.79 3.47 2puiA1 ASN 192 HD21 0.28 0.51 0.24 -0.04 7.03 8.02 2puiA1 ASN 192 HD22 0.58 -0.11 0.14 -0.04 7.74 8.30 2puiA1 ASP 193 H 0.28 0.69 -0.05 -0.55 8.40 8.77 2puiA1 ASP 193 HA -0.09 -0.03 0.62 -0.75 4.63 4.38 2puiA1 ASP 193 HB2 -0.03 0.07 -0.17 -0.04 2.71 2.54 2puiA1 ASP 193 HB3 0.01 0.19 -0.04 -0.04 2.70 2.82 2puiA1 PHE 194 H -0.42 0.22 0.10 -0.55 8.34 7.69 2puiA1 PHE 194 HA 0.12 0.17 0.72 -0.75 4.62 4.87 2puiA1 PHE 194 HB2 -0.00 -0.06 0.05 -0.04 3.15 3.10 2puiA1 PHE 194 HB3 0.03 0.16 -0.02 -0.04 3.06 3.19 2puiA1 PHE 194 HD2 0.05 0.23 -0.27 -0.04 7.28 7.25 2puiA1 PHE 194 HE2 0.16 -0.02 -0.09 -0.04 7.38 7.39 2puiA1 PHE 194 HZ 0.22 -0.02 -0.08 -0.04 7.32 7.39 2puiA1 GLU 195 H 0.20 0.19 0.14 -0.55 8.60 8.59 2puiA1 GLU 195 HA 0.14 0.09 0.51 -0.75 4.29 4.28 2puiA1 GLU 195 HB2 0.11 -0.03 0.10 -0.04 2.09 2.23 2puiA1 GLU 195 HB3 0.26 -0.10 0.14 -0.04 1.99 2.24 2puiA1 GLU 195 HG2 0.24 0.01 0.05 -0.04 2.34 2.60 2puiA1 GLU 195 HG3 0.21 0.05 0.06 -0.04 2.34 2.62 2puiA1 GLU 196 H 0.12 0.18 0.22 -0.55 8.60 8.57 2puiA1 GLU 196 HA 0.18 0.17 0.54 -0.75 4.29 4.42 2puiA1 GLU 196 HB2 0.07 -0.02 0.15 -0.04 2.09 2.25 2puiA1 GLU 196 HB3 0.07 0.02 0.05 -0.04 1.99 2.09 2puiA1 GLU 196 HG2 0.04 0.01 0.05 -0.04 2.34 2.41 2puiA1 GLU 196 HG3 0.08 0.04 0.07 -0.04 2.34 2.48 2puiA1 GLU 197 H 0.15 0.06 -0.17 -0.55 8.60 8.09 2puiA1 GLU 197 HA 0.07 0.11 0.47 -0.75 4.29 4.19 2puiA1 LEU 198 H 0.13 0.28 -0.57 -0.55 8.37 7.67 2puiA1 LEU 198 HA 0.34 0.13 0.65 -0.75 4.35 4.71 2puiA1 LEU 198 HB2 0.10 0.23 0.04 -0.04 1.64 1.98 2puiA1 LEU 198 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.46 2puiA1 LEU 198 HG -0.02 -0.10 -0.03 -0.04 1.64 1.45 2puiA1 LEU 198 HD13 -0.07 0.00 -0.04 -0.04 0.93 0.79 2puiA1 LEU 198 HD23 -0.08 0.03 -0.03 -0.04 0.89 0.77 2puiA1 ARG 199 H 0.04 0.34 -0.27 -0.55 8.46 8.02 2puiA1 ARG 199 HA -0.27 0.01 0.27 -0.75 4.34 3.60 2puiA1 ARG 199 HB2 -0.02 0.18 0.14 -0.04 1.90 2.16 2puiA1 ARG 199 HB3 -0.05 -0.05 -0.03 -0.04 1.80 1.63 2puiA1 ARG 199 HG2 0.44 0.01 0.02 -0.04 1.67 2.10 2puiA1 ARG 199 HG3 0.21 -0.04 0.17 -0.04 1.67 1.96 2puiA1 ARG 199 HD2 0.15 -0.01 0.02 -0.04 3.22 3.33 2puiA1 ARG 199 HD3 0.08 -0.00 0.03 -0.04 3.22 3.28 2puiA1 PRO 200 HA -0.30 0.05 0.44 -0.51 4.44 4.12 2puiA1 PRO 200 HB2 -1.24 0.05 -0.01 -0.04 2.28 1.04 2puiA1 PRO 200 HB3 -0.45 0.01 0.06 -0.04 2.02 1.60 2puiA1 PRO 200 HG2 -0.41 0.07 0.02 -0.04 2.03 1.68 2puiA1 PRO 200 HG3 -0.25 0.01 0.03 -0.04 2.03 1.77 2puiA1 PRO 200 HD2 -0.36 0.21 -0.36 -0.04 3.68 3.13 2puiA1 PRO 200 HD3 -0.17 0.15 -0.01 -0.04 3.65 3.58 2puiA1 PHE 201 H -0.53 0.41 -0.22 -0.55 8.34 7.45 2puiA1 PHE 201 HA -0.18 0.05 0.45 -0.75 4.62 4.18 2puiA1 PHE 201 HB2 -0.24 0.10 0.10 -0.04 3.15 3.08 2puiA1 PHE 201 HB3 -0.19 0.01 0.07 -0.04 3.06 2.91 2puiA1 PHE 201 HD2 -0.14 0.01 0.06 -0.04 7.28 7.18 2puiA1 PHE 201 HE2 -0.09 0.06 0.02 -0.04 7.38 7.34 2puiA1 PHE 201 HZ -0.07 -0.02 0.00 -0.04 7.32 7.18 2puiA1 VAL 202 H -0.35 0.46 -0.03 -0.55 8.24 7.77 2puiA1 VAL 202 HA -0.59 0.08 0.46 -0.75 4.13 3.33 2puiA1 VAL 202 HB -0.96 0.02 0.04 -0.04 2.12 1.18 2puiA1 VAL 202 HG13 -1.79 0.01 -0.13 -0.04 0.97 -0.97 2puiA1 VAL 202 HG23 -0.86 0.03 -0.09 -0.04 0.95 -0.01 2puiA1 GLU 203 H -0.51 0.62 -0.14 -0.55 8.60 8.02 2puiA1 GLU 203 HA -0.42 0.03 0.44 -0.75 4.29 3.58 2puiA1 GLU 203 HB2 -0.22 0.12 0.09 -0.04 2.09 2.05 2puiA1 GLU 203 HB3 -0.07 -0.05 -0.01 -0.04 1.99 1.82 2puiA1 GLU 203 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.26 2puiA1 GLU 203 HG3 -0.31 0.10 0.02 -0.04 2.34 2.11 2puiA1 LYS 204 H -0.23 0.33 -0.32 -0.55 8.42 7.65 2puiA1 LYS 204 HA -0.07 -0.00 0.49 -0.75 4.32 3.99 2puiA1 LYS 204 HB2 -0.10 0.08 0.16 -0.04 1.87 1.96 2puiA1 LYS 204 HB3 -0.09 0.20 0.12 -0.04 1.79 1.99 2puiA1 LYS 204 HG2 -0.04 -0.02 -0.09 -0.04 1.46 1.26 2puiA1 LYS 204 HG3 -0.04 -0.05 0.04 -0.04 1.46 1.37 2puiA1 LYS 204 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 2puiA1 LYS 204 HD3 0.00 0.04 0.00 -0.04 1.68 1.68 2puiA1 LYS 204 HE2 -0.03 -0.00 -0.05 -0.04 2.99 2.87 2puiA1 LYS 204 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2puiA1 LEU 205 H -0.23 0.37 -0.28 -0.55 8.37 7.68 2puiA1 LEU 205 HA -0.03 -0.02 0.54 -0.75 4.35 4.09 2puiA1 LEU 205 HB2 -0.15 -0.04 0.11 -0.04 1.64 1.53 2puiA1 LEU 205 HB3 -0.33 0.24 0.21 -0.04 1.64 1.72 2puiA1 LEU 205 HG 0.15 0.05 -0.31 -0.04 1.64 1.48 2puiA1 LEU 205 HD13 0.16 -0.03 0.00 -0.04 0.93 1.01 2puiA1 LEU 205 HD23 -0.27 0.01 -0.06 -0.04 0.89 0.53 2puiA1 TRP 206 H -0.18 0.46 -0.04 -0.55 7.97 7.67 2puiA1 TRP 206 HA -0.17 0.22 0.36 -0.75 4.62 4.28 2puiA1 TRP 206 HB2 -0.07 0.01 0.09 -0.04 3.23 3.21 2puiA1 TRP 206 HB3 -0.09 -0.09 -0.00 -0.04 3.23 3.01 2puiA1 TRP 206 HD1 -0.15 0.01 -0.32 -0.04 7.22 6.72 2puiA1 TRP 206 HE1 -0.11 0.35 -0.17 -0.04 10.20 10.23 2puiA1 TRP 206 HE3 -0.01 -0.02 -0.08 -0.04 7.59 7.44 2puiA1 TRP 206 HZ2 0.14 0.06 -0.08 -0.04 7.44 7.53 2puiA1 TRP 206 HZ3 0.08 -0.04 -0.07 -0.04 7.13 7.06 2puiA1 TRP 206 HH2 0.32 -0.02 -0.08 -0.04 7.19 7.37 2puiA1 ASN 207 H 0.07 0.37 -0.48 -0.55 8.53 7.95 2puiA1 ASN 207 HA 0.06 0.06 0.47 -0.75 4.76 4.60 2puiA1 ASN 207 HB2 0.01 0.10 0.08 -0.04 2.88 3.03 2puiA1 ASN 207 HB3 0.02 -0.12 0.12 -0.04 2.79 2.78 2puiA1 ASN 207 HD21 0.04 -0.07 -0.03 -0.04 7.03 6.92 2puiA1 ASN 207 HD22 0.01 -0.05 -0.03 -0.04 7.74 7.63 2puiA1 ASN 208 H 0.03 0.50 -0.51 -0.55 8.53 8.00 2puiA1 ASN 208 HA 0.00 -0.03 0.61 -0.75 4.76 4.59 2puiA1 ASN 208 HB2 0.00 0.31 0.22 -0.04 2.88 3.37 2puiA1 ASN 208 HB3 0.03 0.12 0.28 -0.04 2.79 3.18 2puiA1 ASN 208 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.95 2puiA1 ASN 208 HD22 -0.01 0.12 0.01 -0.04 7.74 7.82 2puiA1 ASP 209 H 0.00 0.24 0.25 -0.55 8.40 8.34 2puiA1 ASP 209 HA -0.00 0.17 0.37 -0.75 4.63 4.41 2puiA1 ASP 209 HB2 0.00 -0.04 0.19 -0.04 2.71 2.82 2puiA1 ASP 209 HB3 0.01 -0.02 0.02 -0.04 2.70 2.67 2puiA1 SER 210 H -0.00 0.11 -0.03 -0.55 8.46 7.99 2puiA1 SER 210 HA -0.01 0.09 0.34 -0.75 4.49 4.16 2puiA1 SER 210 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 2puiA1 SER 210 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98 2puiA1 VAL 211 H -0.00 0.12 -0.19 -0.55 8.24 7.62 2puiA1 VAL 211 HA -0.01 0.11 0.63 -0.75 4.13 4.10 2puiA1 VAL 211 HB 0.01 -0.04 0.09 -0.04 2.12 2.15 2puiA1 VAL 211 HG13 0.06 0.06 -0.08 -0.04 0.97 0.97 2puiA1 VAL 211 HG23 0.05 -0.00 0.07 -0.04 0.95 1.02 2puiA1 LYS 212 H -0.03 0.31 -0.25 -0.55 8.42 7.90 2puiA1 LYS 212 HA -0.26 0.07 0.48 -0.75 4.32 3.86 2puiA1 LYS 212 HB2 -0.05 0.08 0.20 -0.04 1.87 2.06 2puiA1 LYS 212 HB3 -0.09 -0.05 0.03 -0.04 1.79 1.64 2puiA1 LYS 212 HG2 -0.14 -0.04 0.06 -0.04 1.46 1.30 2puiA1 LYS 212 HG3 0.01 -0.03 0.07 -0.04 1.46 1.46 2puiA1 LYS 212 HD2 -0.05 0.15 0.07 -0.04 1.69 1.82 2puiA1 LYS 212 HD3 -0.08 -0.10 -0.09 -0.04 1.68 1.37 2puiA1 LYS 212 HE2 -0.48 -0.18 0.02 -0.04 2.99 2.31 2puiA1 LYS 212 HE3 -0.95 0.23 0.12 -0.04 2.99 2.36 2puiA1 ILE 213 H -0.03 0.60 0.02 -0.55 8.25 8.30 2puiA1 ILE 213 HA -0.00 0.02 0.48 -0.75 4.18 3.93 2puiA1 ILE 213 HB -0.01 0.09 0.17 -0.04 1.89 2.10 2puiA1 ILE 213 HG12 0.01 -0.04 0.06 -0.04 1.49 1.48 2puiA1 ILE 213 HG13 0.01 0.08 0.09 -0.04 1.21 1.34 2puiA1 ILE 213 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.73 2puiA1 ILE 213 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.78 2puiA1 GLU 214 H -0.04 0.32 -0.42 -0.55 8.60 7.92 2puiA1 GLU 214 HA -0.02 -0.01 0.42 -0.75 4.29 3.93 2puiA1 GLU 214 HB2 -0.03 0.16 0.14 -0.04 2.09 2.33 2puiA1 GLU 214 HB3 -0.02 0.01 0.00 -0.04 1.99 1.94 2puiA1 GLU 214 HG2 -0.02 0.27 0.15 -0.04 2.34 2.70 2puiA1 GLU 214 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 2puiA1 ALA 215 H -0.13 0.55 -0.04 -0.55 8.40 8.23 2puiA1 ALA 215 HA -0.01 -0.04 0.52 -0.75 4.34 4.07 2puiA1 ALA 215 HB3 -0.58 0.04 0.13 -0.04 1.41 0.96 2puiA1 ALA 216 H -0.05 0.54 -0.27 -0.55 8.40 8.08 2puiA1 ALA 216 HA 0.04 0.05 0.59 -0.75 4.34 4.27 2puiA1 ALA 216 HB3 0.03 0.05 0.12 -0.04 1.41 1.57 2puiA1 LYS 217 H 0.01 0.47 -0.09 -0.55 8.42 8.25 2puiA1 LYS 217 HA 0.03 0.00 0.49 -0.75 4.32 4.09 2puiA1 LYS 217 HB2 0.00 0.18 0.22 -0.04 1.87 2.23 2puiA1 LYS 217 HB3 0.02 -0.07 0.02 -0.04 1.79 1.72 2puiA1 LYS 217 HG2 0.02 -0.06 0.04 -0.04 1.46 1.41 2puiA1 LYS 217 HG3 0.01 0.07 0.06 -0.04 1.46 1.57 2puiA1 LYS 217 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.64 2puiA1 LYS 217 HD3 0.01 -0.04 0.01 -0.04 1.68 1.61 2puiA1 LYS 217 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2puiA1 LYS 217 HE3 0.01 0.02 -0.07 -0.04 2.99 2.90 2puiA1 LEU 218 H 0.04 0.60 -0.03 -0.55 8.37 8.42 2puiA1 LEU 218 HA 0.05 -0.02 0.52 -0.75 4.35 4.14 2puiA1 LEU 218 HB2 0.24 0.16 0.14 -0.04 1.64 2.14 2puiA1 LEU 218 HB3 0.38 -0.07 -0.02 -0.04 1.64 1.89 2puiA1 LEU 218 HG -0.03 0.15 0.08 -0.04 1.64 1.80 2puiA1 LEU 218 HD13 0.02 0.00 -0.11 -0.04 0.93 0.80 2puiA1 LEU 218 HD23 -0.44 -0.02 0.04 -0.04 0.89 0.42 2puiA1 LYS 219 H 0.07 0.59 -0.19 -0.55 8.42 8.34 2puiA1 LYS 219 HA -0.91 -0.02 0.47 -0.75 4.32 3.10 2puiA1 LYS 219 HB2 0.11 0.14 0.18 -0.04 1.87 2.26 2puiA1 LYS 219 HB3 0.02 0.10 0.22 -0.04 1.79 2.09 2puiA1 LYS 219 HG2 -0.02 -0.06 -0.25 -0.04 1.46 1.09 2puiA1 LYS 219 HG3 -0.09 -0.06 0.04 -0.04 1.46 1.31 2puiA1 LYS 219 HD2 0.17 0.12 -0.10 -0.04 1.69 1.85 2puiA1 LYS 219 HD3 0.08 -0.02 -0.03 -0.04 1.68 1.66 2puiA1 LYS 219 HE2 0.06 -0.06 -0.07 -0.04 2.99 2.88 2puiA1 LYS 219 HE3 0.11 0.02 -0.05 -0.04 2.99 3.03 2puiA1 LYS 220 H 0.01 0.75 -0.05 -0.55 8.42 8.58 2puiA1 LYS 220 HA 0.02 0.00 0.45 -0.75 4.32 4.04 2puiA1 LYS 220 HB2 0.03 0.04 0.13 -0.04 1.87 2.02 2puiA1 LYS 220 HB3 0.04 0.11 0.18 -0.04 1.79 2.08 2puiA1 LYS 220 HG2 0.04 -0.05 -0.08 -0.04 1.46 1.32 2puiA1 LYS 220 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.41 2puiA1 LYS 220 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 2puiA1 LYS 220 HD3 0.05 0.09 -0.09 -0.04 1.68 1.69 2puiA1 LYS 220 HE2 0.05 -0.03 -0.19 -0.04 2.99 2.78 2puiA1 LYS 220 HE3 0.03 -0.01 -0.08 -0.04 2.99 2.89 2puiA1 SER 221 H 0.08 0.63 -0.18 -0.55 8.46 8.45 2puiA1 SER 221 HA 0.11 -0.04 0.54 -0.75 4.49 4.34 2puiA1 SER 221 HB2 0.14 0.04 0.16 -0.04 3.95 4.25 2puiA1 SER 221 HB3 0.28 0.13 0.19 -0.04 3.93 4.49 2puiA1 PHE 222 H 0.12 0.52 -0.16 -0.55 8.34 8.27 2puiA1 PHE 222 HA -0.05 -0.06 0.35 -0.75 4.62 4.11 2puiA1 PHE 222 HB2 -0.58 -0.00 0.12 -0.04 3.15 2.64 2puiA1 PHE 222 HB3 -0.58 0.15 0.17 -0.04 3.06 2.76 2puiA1 PHE 222 HD2 -0.41 -0.01 -0.10 -0.04 7.28 6.73 2puiA1 PHE 222 HE2 -0.85 -0.05 -0.03 -0.04 7.38 6.42 2puiA1 PHE 222 HZ -0.07 0.03 -0.02 -0.04 7.32 7.22 2puiA1 LEU 223 H 0.06 0.55 -0.16 -0.55 8.37 8.27 2puiA1 LEU 223 HA 0.02 0.00 0.45 -0.75 4.35 4.07 2puiA1 LEU 223 HB2 0.03 0.12 0.16 -0.04 1.64 1.91 2puiA1 LEU 223 HB3 0.03 -0.08 -0.01 -0.04 1.64 1.55 2puiA1 LEU 223 HG 0.08 0.05 0.00 -0.04 1.64 1.73 2puiA1 LEU 223 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.79 2puiA1 LEU 223 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 2puiA1 THR 224 H 0.03 0.28 -0.30 -0.55 8.28 7.75 2puiA1 THR 224 HA 0.03 0.18 0.90 -0.75 4.39 4.75 2puiA1 THR 224 HB 0.03 -0.10 0.02 -0.04 4.32 4.23 2puiA1 THR 224 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.07 2puiA1 SER 225 H 0.04 0.66 0.17 -0.55 8.46 8.79 2puiA1 SER 225 HA 0.05 0.05 0.50 -0.75 4.49 4.33 2puiA1 SER 225 HB2 0.09 0.03 0.24 -0.04 3.95 4.27 2puiA1 SER 225 HB3 0.10 -0.11 0.05 -0.04 3.93 3.93 2puiA1 ALA 226 H 0.02 0.33 0.14 -0.55 8.40 8.35 2puiA1 ALA 226 HA 0.01 0.24 0.17 -0.75 4.34 4.00 2puiA1 ALA 226 HB3 0.03 -0.00 0.08 -0.04 1.41 1.49 2puiA1 GLU 227 H -0.01 0.42 -0.23 -0.55 8.60 8.23 2puiA1 GLU 227 HA 0.02 0.08 0.43 -0.75 4.29 4.06 2puiA1 GLU 227 HB2 0.05 0.01 0.10 -0.04 2.09 2.21 2puiA1 GLU 227 HB3 0.07 -0.06 -0.00 -0.04 1.99 1.97 2puiA1 GLU 227 HG2 0.07 0.01 -0.10 -0.04 2.34 2.28 2puiA1 GLU 227 HG3 0.06 -0.00 -0.35 -0.04 2.34 2.01 2puiA1 THR 228 H -0.12 0.52 0.20 -0.55 8.28 8.34 2puiA1 THR 228 HA -0.10 0.27 0.28 -0.75 4.39 4.09 2puiA1 THR 228 HB -0.27 0.12 -0.24 -0.04 4.32 3.89 2puiA1 THR 228 HG23 -0.05 0.03 -0.01 -0.04 1.22 1.15 2puiA1 LEU 229 H -0.68 0.21 0.00 -0.55 8.37 7.36 2puiA1 LEU 229 HA -0.93 0.12 0.44 -0.75 4.35 3.23 2puiA1 LEU 229 HB2 -0.88 0.02 -0.01 -0.04 1.64 0.72 2puiA1 LEU 229 HB3 -0.46 0.00 0.11 -0.04 1.64 1.26 2puiA1 LEU 229 HG -0.41 0.02 -0.28 -0.04 1.64 0.93 2puiA1 LEU 229 HD13 -0.58 0.01 -0.16 -0.04 0.93 0.16 2puiA1 LEU 229 HD23 -0.82 -0.00 -0.09 -0.04 0.89 -0.07 2puiA1 ILE 230 H -0.42 0.61 0.30 -0.55 8.25 8.19 2puiA1 ILE 230 HA -0.06 0.16 0.74 -0.75 4.18 4.26 2puiA1 ILE 230 HB 0.09 -0.25 0.10 -0.04 1.89 1.79 2puiA1 ILE 230 HG12 -0.46 0.29 0.05 -0.04 1.49 1.32 2puiA1 ILE 230 HG13 0.12 -0.10 -0.31 -0.04 1.21 0.88 2puiA1 ILE 230 HG23 -0.17 0.08 -0.25 -0.04 0.93 0.55 2puiA1 ILE 230 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.71 2puiA1 HIS 231 H 0.24 0.04 0.09 -0.55 8.41 8.24 2puiA1 HIS 231 HA 0.15 0.20 0.54 -0.75 4.63 4.76 2puiA1 HIS 231 HB2 0.25 0.11 0.04 -0.04 3.26 3.62 2puiA1 HIS 231 HB3 0.19 -0.18 0.09 -0.04 3.20 3.25 2puiA1 HIS 231 HD2 0.19 0.05 -0.15 -0.04 6.97 7.02 2puiA1 HIS 231 HE1 0.03 0.19 -0.19 -0.04 7.75 7.73 2puiA1 GLY 232 H 0.42 -0.02 -0.05 -0.55 8.43 8.24 2puiA1 GLY 232 HA2 0.57 0.01 0.16 -0.51 4.01 4.24 2puiA1 GLY 232 HA3 0.49 0.35 0.09 -0.51 4.01 4.44 2puiA1 ASP 233 H 0.64 0.03 -0.47 -0.55 8.40 8.05 2puiA1 ASP 233 HA 0.08 0.11 0.35 -0.75 4.63 4.42 2puiA1 ASP 233 HB2 -0.52 0.13 -0.22 -0.04 2.71 2.05 2puiA1 ASP 233 HB3 0.23 0.09 0.03 -0.04 2.70 3.01 2puiA1 LEU 234 H 0.07 0.09 -0.09 -0.55 8.37 7.90 2puiA1 LEU 234 HA -0.44 0.27 0.47 -0.75 4.35 3.90 2puiA1 LEU 234 HB2 -0.52 -0.08 0.02 -0.04 1.64 1.02 2puiA1 LEU 234 HB3 -0.08 -0.03 0.17 -0.04 1.64 1.66 2puiA1 LEU 234 HG -0.16 -0.01 0.05 -0.04 1.64 1.48 2puiA1 LEU 234 HD13 -0.51 0.04 -0.11 -0.04 0.93 0.31 2puiA1 LEU 234 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 2puiA1 HIS 235 H -0.22 0.45 -0.13 -0.55 8.41 7.95 2puiA1 HIS 235 HA 0.01 0.25 0.65 -0.75 4.63 4.79 2puiA1 HIS 235 HB2 -0.03 -0.11 0.12 -0.04 3.26 3.20 2puiA1 HIS 235 HB3 -0.04 0.10 -0.06 -0.04 3.20 3.16 2puiA1 HIS 235 HD2 -0.04 -0.00 -0.10 -0.04 6.97 6.78 2puiA1 HIS 235 HE1 -0.01 0.04 -0.11 -0.04 7.75 7.63 2puiA1 THR 236 H 0.12 0.20 0.11 -0.55 8.28 8.16 2puiA1 THR 236 HA 0.04 0.18 0.26 -0.75 4.39 4.12 2puiA1 THR 236 HB 0.02 -0.07 -0.08 -0.04 4.32 4.15 2puiA1 THR 236 HG23 -0.03 0.05 -0.12 -0.04 1.22 1.09 2puiA1 GLY 237 H 0.35 0.11 -0.25 -0.55 8.43 8.10 2puiA1 GLY 237 HA2 -0.03 0.00 0.69 -0.51 4.01 4.16 2puiA1 GLY 237 HA3 0.16 0.08 0.30 -0.51 4.01 4.03 2puiA1 SER 238 H -0.44 0.40 -0.34 -0.55 8.46 7.54 2puiA1 SER 238 HA -0.17 0.14 0.76 -0.75 4.49 4.46 2puiA1 SER 238 HB2 -0.41 0.05 0.18 -0.04 3.95 3.73 2puiA1 SER 238 HB3 -0.10 0.18 0.25 -0.04 3.93 4.22 2puiA1 ILE 239 H -0.20 0.17 -0.39 -0.55 8.25 7.28 2puiA1 ILE 239 HA -0.15 0.29 1.00 -0.75 4.18 4.56 2puiA1 ILE 239 HB -0.11 -0.08 0.06 -0.04 1.89 1.72 2puiA1 ILE 239 HG12 -0.29 0.04 -0.10 -0.04 1.49 1.10 2puiA1 ILE 239 HG13 -0.22 -0.01 -0.66 -0.04 1.21 0.28 2puiA1 ILE 239 HG23 -0.15 0.00 -0.18 -0.04 0.93 0.56 2puiA1 ILE 239 HD13 -0.08 -0.03 -0.20 -0.04 0.88 0.52 2puiA1 PHE 240 H 0.04 0.78 0.28 -0.55 8.34 8.88 2puiA1 PHE 240 HA -0.11 0.13 0.72 -0.75 4.62 4.61 2puiA1 PHE 240 HB2 -0.10 0.05 0.01 -0.04 3.15 3.07 2puiA1 PHE 240 HB3 -0.13 -0.01 -0.20 -0.04 3.06 2.68 2puiA1 PHE 240 HD2 -0.07 -0.04 -0.40 -0.04 7.28 6.73 2puiA1 PHE 240 HE2 -0.02 0.06 -0.16 -0.04 7.38 7.21 2puiA1 PHE 240 HZ -0.01 -0.03 -0.15 -0.04 7.32 7.10 2puiA1 ALA 241 H -0.02 0.77 0.28 -0.55 8.40 8.89 2puiA1 ALA 241 HA -0.15 0.26 0.96 -0.75 4.34 4.65 2puiA1 ALA 241 HB3 -0.82 -0.00 -0.07 -0.04 1.41 0.48 2puiA1 SER 242 H -0.05 0.71 0.31 -0.55 8.46 8.89 2puiA1 SER 242 HA 0.21 0.14 0.28 -0.75 4.49 4.36 2puiA1 SER 242 HB2 0.12 -0.03 0.25 -0.04 3.95 4.25 2puiA1 SER 242 HB3 0.07 0.15 0.14 -0.04 3.93 4.25 2puiA1 GLU 243 H 0.11 0.21 0.16 -0.55 8.60 8.54 2puiA1 GLU 243 HA 0.12 -0.00 0.39 -0.75 4.29 4.04 2puiA1 GLU 243 HB2 -0.04 0.02 0.17 -0.04 2.09 2.20 2puiA1 GLU 243 HB3 -0.39 0.04 0.06 -0.04 1.99 1.67 2puiA1 GLU 243 HG2 -0.19 -0.01 0.10 -0.04 2.34 2.20 2puiA1 GLU 243 HG3 -0.08 -0.02 0.09 -0.04 2.34 2.28 2puiA1 HIS 244 H 0.15 -0.01 -0.23 -0.55 8.41 7.77 2puiA1 HIS 244 HA 0.27 0.22 0.85 -0.75 4.63 5.22 2puiA1 HIS 244 HB2 0.10 -0.01 -0.01 -0.04 3.26 3.30 2puiA1 HIS 244 HB3 0.08 0.05 0.05 -0.04 3.20 3.34 2puiA1 HIS 244 HD2 0.18 0.04 -0.04 -0.04 6.97 7.11 2puiA1 HIS 244 HE1 0.08 0.02 -0.03 -0.04 7.75 7.77 2puiA1 GLU 245 H 0.18 0.03 -0.14 -0.55 8.60 8.12 2puiA1 GLU 245 HA 0.09 0.25 0.87 -0.75 4.29 4.74 2puiA1 GLU 245 HB2 0.10 -0.13 -0.07 -0.04 2.09 1.95 2puiA1 GLU 245 HB3 0.05 0.12 -0.15 -0.04 1.99 1.97 2puiA1 GLU 245 HG2 0.07 0.14 -0.09 -0.04 2.34 2.42 2puiA1 GLU 245 HG3 0.14 -0.12 -0.35 -0.04 2.34 1.97 2puiA1 THR 246 H -0.06 0.38 0.17 -0.55 8.28 8.22 2puiA1 THR 246 HA -0.02 0.26 0.77 -0.75 4.39 4.65 2puiA1 THR 246 HB 0.04 -0.01 -0.01 -0.04 4.32 4.31 2puiA1 THR 246 HG23 -0.08 0.01 -0.08 -0.04 1.22 1.03 2puiA1 LYS 247 H -0.04 0.61 0.26 -0.55 8.42 8.69 2puiA1 LYS 247 HA -0.08 0.23 0.53 -0.75 4.32 4.24 2puiA1 LYS 247 HB2 0.06 -0.14 -0.10 -0.04 1.87 1.65 2puiA1 LYS 247 HB3 -0.00 0.05 -0.26 -0.04 1.79 1.54 2puiA1 LYS 247 HG2 -0.02 -0.13 -0.70 -0.04 1.46 0.57 2puiA1 LYS 247 HG3 -0.04 -0.07 -0.27 -0.04 1.46 1.03 2puiA1 LYS 247 HD2 -0.01 -0.03 -0.42 -0.04 1.69 1.19 2puiA1 LYS 247 HD3 -0.04 0.15 -0.16 -0.04 1.68 1.59 2puiA1 LYS 247 HE2 0.00 -0.07 -0.10 -0.04 2.99 2.79 2puiA1 LYS 247 HE3 0.03 -0.12 -0.16 -0.04 2.99 2.70 2puiA1 VAL 248 H -0.16 0.83 0.31 -0.55 8.24 8.66 2puiA1 VAL 248 HA -0.21 0.14 0.94 -0.75 4.13 4.24 2puiA1 VAL 248 HB -0.60 0.05 0.15 -0.04 2.12 1.68 2puiA1 VAL 248 HG13 -0.45 0.00 -0.05 -0.04 0.97 0.43 2puiA1 VAL 248 HG23 -0.96 -0.01 -0.04 -0.04 0.95 -0.11 2puiA1 ILE 249 H -0.02 0.68 0.27 -0.55 8.25 8.63 2puiA1 ILE 249 HA 0.08 0.20 0.90 -0.75 4.18 4.61 2puiA1 ILE 249 HB 0.10 -0.08 0.02 -0.04 1.89 1.89 2puiA1 ILE 249 HG12 -0.04 -0.02 -0.39 -0.04 1.49 1.01 2puiA1 ILE 249 HG13 -0.01 0.02 -0.24 -0.04 1.21 0.94 2puiA1 ILE 249 HG23 0.22 0.00 -0.30 -0.04 0.93 0.81 2puiA1 ILE 249 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.67 2puiA1 ASP 250 H 0.08 0.13 0.09 -0.55 8.40 8.15 2puiA1 ASP 250 HA 0.07 0.00 0.31 -0.75 4.63 4.27 2puiA1 ASP 250 HB2 0.08 -0.03 -0.21 -0.04 2.71 2.50 2puiA1 ASP 250 HB3 0.11 0.19 -0.02 -0.04 2.70 2.94 2puiA1 PRO 251 HA -0.70 0.16 0.58 -0.51 4.44 3.98 2puiA1 PRO 251 HB2 -0.07 0.06 0.14 -0.04 2.28 2.37 2puiA1 PRO 251 HB3 -0.24 0.02 -0.03 -0.04 2.02 1.73 2puiA1 PRO 251 HG2 0.02 0.12 0.00 -0.04 2.03 2.13 2puiA1 PRO 251 HG3 0.04 0.07 -0.10 -0.04 2.03 2.00 2puiA1 PRO 251 HD2 0.03 0.02 0.06 -0.04 3.68 3.75 2puiA1 PRO 251 HD3 0.04 0.10 -0.24 -0.04 3.65 3.50 2puiA1 GLU 252 H 0.08 0.21 -0.81 -0.55 8.60 7.52 2puiA1 GLU 252 HA 0.02 0.05 0.30 -0.75 4.29 3.92 2puiA1 GLU 252 HB2 0.11 -0.03 -0.01 -0.04 2.09 2.12 2puiA1 GLU 252 HB3 0.09 0.05 -0.09 -0.04 1.99 2.00 2puiA1 GLU 252 HG2 -0.21 -0.01 -0.12 -0.04 2.34 1.96 2puiA1 GLU 252 HG3 -0.04 0.00 -0.05 -0.04 2.34 2.21 2puiA1 PHE 253 H 0.35 0.13 -0.43 -0.55 8.34 7.84 2puiA1 PHE 253 HA 0.10 0.02 0.32 -0.75 4.62 4.31 2puiA1 PHE 253 HB2 0.19 0.01 -0.19 -0.04 3.15 3.12 2puiA1 PHE 253 HB3 0.24 0.00 -0.00 -0.04 3.06 3.26 2puiA1 PHE 253 HD2 0.13 0.02 -0.07 -0.04 7.28 7.32 2puiA1 PHE 253 HE2 0.10 -0.02 0.00 -0.04 7.38 7.42 2puiA1 PHE 253 HZ 0.08 -0.03 -0.02 -0.04 7.32 7.31 2puiA1 ALA 254 H 0.16 0.28 -0.52 -0.55 8.40 7.79 2puiA1 ALA 254 HA 0.20 0.07 0.18 -0.75 4.34 4.04 2puiA1 ALA 254 HB3 0.10 -0.04 0.03 -0.04 1.41 1.46 2puiA1 PHE 255 H 0.03 0.29 0.27 -0.55 8.34 8.37 2puiA1 PHE 255 HA 0.17 0.26 0.36 -0.75 4.62 4.66 2puiA1 PHE 255 HB2 0.07 -0.08 0.18 -0.04 3.15 3.28 2puiA1 PHE 255 HB3 0.06 0.16 -0.02 -0.04 3.06 3.23 2puiA1 PHE 255 HD2 -0.02 0.11 -0.17 -0.04 7.28 7.16 2puiA1 PHE 255 HE2 -0.32 0.05 -0.09 -0.04 7.38 6.98 2puiA1 PHE 255 HZ -1.96 0.00 -0.04 -0.04 7.32 5.28 2puiA1 TYR 256 H 0.29 0.21 0.03 -0.55 8.29 8.26 2puiA1 TYR 256 HA -0.31 0.36 0.64 -0.75 4.56 4.49 2puiA1 TYR 256 HB2 -0.01 0.01 0.10 -0.04 3.06 3.11 2puiA1 TYR 256 HB3 -0.10 -0.04 -0.07 -0.04 2.98 2.73 2puiA1 TYR 256 HD2 -0.03 0.03 -0.37 -0.04 7.15 6.74 2puiA1 TYR 256 HE2 -0.08 0.13 -0.19 -0.04 6.85 6.67 2puiA1 GLY 257 H -0.63 0.44 0.39 -0.55 8.43 8.09 2puiA1 GLY 257 HA2 -0.34 0.33 0.72 -0.51 4.01 4.20 2puiA1 GLY 257 HA3 -0.90 0.01 0.33 -0.51 4.01 2.94 2puiA1 PRO 258 HA 0.08 0.01 0.45 -0.51 4.44 4.48 2puiA1 PRO 258 HB2 0.38 -0.15 -0.01 -0.04 2.28 2.46 2puiA1 PRO 258 HB3 0.25 0.07 0.10 -0.04 2.02 2.40 2puiA1 PRO 258 HG2 0.04 -0.05 0.04 -0.04 2.03 2.01 2puiA1 PRO 258 HG3 0.22 0.11 -0.18 -0.04 2.03 2.14 2puiA1 PRO 258 HD2 -0.34 0.05 0.19 -0.04 3.68 3.54 2puiA1 PRO 258 HD3 -0.18 0.38 0.26 -0.04 3.65 4.07 2puiA1 ILE 259 H 0.15 0.17 0.19 -0.55 8.25 8.21 2puiA1 ILE 259 HA 0.09 0.13 0.36 -0.75 4.18 4.00 2puiA1 ILE 259 HB 0.19 -0.04 0.10 -0.04 1.89 2.10 2puiA1 ILE 259 HG12 0.23 0.14 -0.04 -0.04 1.49 1.78 2puiA1 ILE 259 HG13 0.13 -0.04 0.03 -0.04 1.21 1.29 2puiA1 ILE 259 HG23 0.17 0.01 -0.14 -0.04 0.93 0.93 2puiA1 ILE 259 HD13 0.37 0.01 -0.02 -0.04 0.88 1.20 2puiA1 GLY 260 H 0.24 0.11 -0.20 -0.55 8.43 8.03 2puiA1 GLY 260 HA2 0.12 0.07 0.33 -0.51 4.01 4.01 2puiA1 GLY 260 HA3 0.26 0.09 0.27 -0.51 4.01 4.11 2puiA1 PHE 261 H 0.25 0.49 -0.60 -0.55 8.34 7.92 2puiA1 PHE 261 HA -0.07 0.08 0.12 -0.75 4.62 4.00 2puiA1 PHE 261 HB2 -0.34 0.07 0.03 -0.04 3.15 2.87 2puiA1 PHE 261 HB3 -0.03 0.02 0.07 -0.04 3.06 3.09 2puiA1 PHE 261 HD2 -0.53 -0.07 -0.13 -0.04 7.28 6.51 2puiA1 PHE 261 HE2 0.02 0.04 -0.16 -0.04 7.38 7.25 2puiA1 PHE 261 HZ -0.08 0.05 -0.10 -0.04 7.32 7.15 2puiA1 ASP 262 H 0.19 0.25 0.02 -0.55 8.40 8.30 2puiA1 ASP 262 HA -0.00 -0.03 0.47 -0.75 4.63 4.31 2puiA1 ASP 262 HB2 0.08 0.13 0.08 -0.04 2.71 2.95 2puiA1 ASP 262 HB3 0.09 0.06 0.03 -0.04 2.70 2.84 2puiA1 VAL 263 H -0.01 0.18 -0.41 -0.55 8.24 7.45 2puiA1 VAL 263 HA 0.04 0.05 0.39 -0.75 4.13 3.85 2puiA1 VAL 263 HB 0.01 0.11 0.06 -0.04 2.12 2.25 2puiA1 VAL 263 HG13 0.19 -0.00 -0.10 -0.04 0.97 1.02 2puiA1 VAL 263 HG23 -0.58 0.02 -0.04 -0.04 0.95 0.31 2puiA1 GLY 264 H 0.05 0.57 -0.01 -0.55 8.43 8.49 2puiA1 GLY 264 HA2 0.03 0.02 0.42 -0.51 4.01 3.97 2puiA1 GLY 264 HA3 0.06 0.12 0.37 -0.51 4.01 4.06 2puiA1 GLN 265 H -0.29 0.61 -0.05 -0.55 8.47 8.20 2puiA1 GLN 265 HA -0.13 0.03 0.40 -0.75 4.36 3.91 2puiA1 GLN 265 HB2 -0.35 0.06 0.03 -0.04 2.15 1.84 2puiA1 GLN 265 HB3 -0.10 -0.04 -0.30 -0.04 2.02 1.54 2puiA1 GLN 265 HG2 -0.22 0.01 -0.06 -0.04 2.40 2.09 2puiA1 GLN 265 HG3 -0.84 0.06 -0.09 -0.04 2.39 1.48 2puiA1 GLN 265 HE21 0.04 0.06 -0.09 -0.04 6.97 6.94 2puiA1 GLN 265 HE22 -0.06 0.04 -0.09 -0.04 7.69 7.53 2puiA1 PHE 266 H 0.09 0.50 -0.26 -0.55 8.34 8.12 2puiA1 PHE 266 HA -0.06 0.04 0.53 -0.75 4.62 4.38 2puiA1 PHE 266 HB2 -0.08 0.11 0.13 -0.04 3.15 3.28 2puiA1 PHE 266 HB3 -0.04 0.06 0.14 -0.04 3.06 3.17 2puiA1 PHE 266 HD2 -0.06 0.04 -0.13 -0.04 7.28 7.09 2puiA1 PHE 266 HE2 -0.08 -0.02 -0.13 -0.04 7.38 7.10 2puiA1 PHE 266 HZ -0.14 -0.03 -0.18 -0.04 7.32 6.94 2puiA1 ILE 267 H 0.06 0.66 -0.01 -0.55 8.25 8.41 2puiA1 ILE 267 HA -0.32 -0.04 0.37 -0.75 4.18 3.44 2puiA1 ILE 267 HB 0.03 0.13 0.15 -0.04 1.89 2.16 2puiA1 ILE 267 HG12 0.05 -0.07 0.06 -0.04 1.49 1.49 2puiA1 ILE 267 HG13 0.16 0.13 0.09 -0.04 1.21 1.56 2puiA1 ILE 267 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.75 2puiA1 ILE 267 HD13 0.16 -0.03 -0.07 -0.04 0.88 0.90 2puiA1 ALA 268 H -0.00 0.68 -0.20 -0.55 8.40 8.33 2puiA1 ALA 268 HA 0.23 -0.00 0.38 -0.75 4.34 4.19 2puiA1 ALA 268 HB3 0.04 0.02 0.11 -0.04 1.41 1.53 2puiA1 ASN 269 H -0.11 0.53 -0.16 -0.55 8.53 8.26 2puiA1 ASN 269 HA -0.06 0.02 0.55 -0.75 4.76 4.51 2puiA1 ASN 269 HB2 -0.11 0.21 0.20 -0.04 2.88 3.14 2puiA1 ASN 269 HB3 -0.06 -0.16 0.10 -0.04 2.79 2.63 2puiA1 ASN 269 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 2puiA1 ASN 269 HD22 -0.02 0.69 0.14 -0.04 7.74 8.50 2puiA1 LEU 270 H -0.39 0.49 -0.22 -0.55 8.37 7.71 2puiA1 LEU 270 HA -0.26 0.03 0.62 -0.75 4.35 3.99 2puiA1 LEU 270 HB2 -0.51 0.18 0.15 -0.04 1.64 1.42 2puiA1 LEU 270 HB3 -0.37 -0.00 -0.00 -0.04 1.64 1.22 2puiA1 LEU 270 HG -1.08 0.13 -0.06 -0.04 1.64 0.59 2puiA1 LEU 270 HD13 -0.30 -0.04 -0.23 -0.04 0.93 0.33 2puiA1 LEU 270 HD23 -0.28 -0.02 -0.06 -0.04 0.89 0.49 2puiA1 PHE 271 H -0.16 0.55 -0.04 -0.55 8.34 8.14 2puiA1 PHE 271 HA -0.30 -0.01 0.46 -0.75 4.62 4.02 2puiA1 PHE 271 HB2 -0.14 0.14 0.18 -0.04 3.15 3.29 2puiA1 PHE 271 HB3 -0.23 -0.00 -0.05 -0.04 3.06 2.74 2puiA1 PHE 271 HD2 -0.70 0.01 -0.09 -0.04 7.28 6.46 2puiA1 PHE 271 HE2 -0.28 -0.03 -0.07 -0.04 7.38 6.96 2puiA1 PHE 271 HZ -0.15 -0.09 -0.18 -0.04 7.32 6.87 2puiA1 LEU 272 H 0.03 0.68 -0.03 -0.55 8.37 8.50 2puiA1 LEU 272 HA 0.05 0.06 0.45 -0.75 4.35 4.16 2puiA1 LEU 272 HB2 -0.03 -0.01 0.15 -0.04 1.64 1.71 2puiA1 LEU 272 HB3 -0.03 -0.11 -0.04 -0.04 1.64 1.43 2puiA1 LEU 272 HG 0.00 0.11 -0.01 -0.04 1.64 1.70 2puiA1 LEU 272 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.68 2puiA1 LEU 272 HD23 -0.05 0.02 0.01 -0.04 0.89 0.83 2puiA1 ASN 273 H -0.05 0.40 -0.33 -0.55 8.53 8.00 2puiA1 ASN 273 HA -0.03 0.02 0.53 -0.75 4.76 4.53 2puiA1 ASN 273 HB2 -0.06 -0.02 0.10 -0.04 2.88 2.87 2puiA1 ASN 273 HB3 -0.08 0.10 0.08 -0.04 2.79 2.84 2puiA1 ASN 273 HD21 -0.03 0.09 -0.36 -0.04 7.03 6.70 2puiA1 ASN 273 HD22 -0.02 -0.09 -0.04 -0.04 7.74 7.55 2puiA1 ALA 274 H -0.06 0.45 -0.14 -0.55 8.40 8.10 2puiA1 ALA 274 HA -0.12 -0.02 0.43 -0.75 4.34 3.87 2puiA1 ALA 274 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 2puiA1 LEU 275 H 0.12 0.46 -0.23 -0.55 8.37 8.18 2puiA1 LEU 275 HA 0.06 0.05 0.41 -0.75 4.35 4.12 2puiA1 LEU 275 HB2 0.06 0.08 0.08 -0.04 1.64 1.82 2puiA1 LEU 275 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.58 2puiA1 LEU 275 HG 0.27 -0.04 -0.02 -0.04 1.64 1.81 2puiA1 LEU 275 HD13 0.00 0.00 -0.07 -0.04 0.93 0.82 2puiA1 LEU 275 HD23 -0.12 0.01 0.04 -0.04 0.89 0.78 2puiA1 SER 276 H -0.01 0.27 -0.51 -0.55 8.46 7.67 2puiA1 SER 276 HA -0.03 0.06 0.71 -0.75 4.49 4.48 2puiA1 SER 276 HB2 -0.02 -0.02 0.21 -0.04 3.95 4.09 2puiA1 SER 276 HB3 -0.02 -0.06 0.04 -0.04 3.93 3.84 2puiA1 ARG 277 H -0.02 0.38 -0.33 -0.55 8.46 7.94 2puiA1 ARG 277 HA -0.03 0.12 0.82 -0.75 4.34 4.49 2puiA1 ARG 277 HB2 -0.06 0.08 -0.04 -0.04 1.90 1.84 2puiA1 ARG 277 HB3 -0.05 -0.20 -0.04 -0.04 1.80 1.47 2puiA1 ARG 277 HG2 -0.04 0.03 -0.10 -0.04 1.67 1.51 2puiA1 ARG 277 HG3 -0.05 0.20 -0.12 -0.04 1.67 1.66 2puiA1 ARG 277 HD2 -0.10 -0.06 -0.16 -0.04 3.22 2.86 2puiA1 ARG 277 HD3 -0.07 -0.08 -0.10 -0.04 3.22 2.94 2puiA1 ASP 278 H -0.03 0.14 0.14 -0.55 8.40 8.10 2puiA1 ASP 278 HA -0.01 0.25 0.89 -0.75 4.63 5.01 2puiA1 ASP 278 HB2 -0.02 -0.06 0.09 -0.04 2.71 2.68 2puiA1 ASP 278 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.62 2puiA1 GLY 279 H 0.01 0.24 0.14 -0.55 8.43 8.28 2puiA1 GLY 279 HA2 0.02 0.09 0.36 -0.51 4.01 3.97 2puiA1 GLY 279 HA3 0.01 -0.02 0.24 -0.51 4.01 3.72 2puiA1 ALA 280 H 0.00 0.16 0.22 -0.55 8.40 8.23 2puiA1 ALA 280 HA 0.02 0.07 0.42 -0.75 4.34 4.10 2puiA1 ALA 280 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 2puiA1 ASP 281 H -0.02 0.34 -0.03 -0.55 8.40 8.14 2puiA1 ASP 281 HA -0.05 0.06 0.53 -0.75 4.63 4.41 2puiA1 ASP 281 HB2 -0.04 0.10 0.10 -0.04 2.71 2.84 2puiA1 ASP 281 HB3 -0.05 0.05 0.09 -0.04 2.70 2.75 2puiA1 ARG 282 H -0.05 0.36 -0.52 -0.55 8.46 7.69 2puiA1 ARG 282 HA -0.22 0.12 0.39 -0.75 4.34 3.88 2puiA1 ARG 282 HB2 -0.05 0.15 -0.01 -0.04 1.90 1.95 2puiA1 ARG 282 HB3 -0.62 -0.11 -0.05 -0.04 1.80 0.98 2puiA1 ARG 282 HG2 -0.10 0.15 -0.05 -0.04 1.67 1.63 2puiA1 ARG 282 HG3 -0.04 -0.11 -0.43 -0.04 1.67 1.04 2puiA1 ARG 282 HD2 0.10 -0.06 -0.10 -0.04 3.22 3.12 2puiA1 ARG 282 HD3 0.17 -0.10 -0.13 -0.04 3.22 3.12 2puiA1 GLU 283 H -0.06 0.32 -0.28 -0.55 8.60 8.04 2puiA1 GLU 283 HA 0.08 -0.05 0.28 -0.75 4.29 3.85 2puiA1 GLU 283 HB2 -0.01 0.27 0.16 -0.04 2.09 2.46 2puiA1 GLU 283 HB3 0.00 -0.06 -0.01 -0.04 1.99 1.89 2puiA1 GLU 283 HG2 0.08 0.01 0.07 -0.04 2.34 2.46 2puiA1 GLU 283 HG3 0.04 0.00 0.05 -0.04 2.34 2.39 2puiA1 PRO 284 HA -0.20 -0.01 0.50 -0.51 4.44 4.22 2puiA1 PRO 284 HB2 -0.11 0.12 -0.02 -0.04 2.28 2.23 2puiA1 PRO 284 HB3 -0.15 0.01 0.06 -0.04 2.02 1.90 2puiA1 PRO 284 HG2 -0.09 0.14 0.03 -0.04 2.03 2.07 2puiA1 PRO 284 HG3 -0.09 -0.04 0.04 -0.04 2.03 1.90 2puiA1 PRO 284 HD2 -0.11 0.40 -0.37 -0.04 3.68 3.56 2puiA1 PRO 284 HD3 -0.07 0.10 0.05 -0.04 3.65 3.69 2puiA1 LEU 285 H -0.21 0.46 -0.27 -0.55 8.37 7.81 2puiA1 LEU 285 HA -0.03 0.04 0.52 -0.75 4.35 4.13 2puiA1 LEU 285 HB2 -0.35 0.19 0.14 -0.04 1.64 1.58 2puiA1 LEU 285 HB3 -0.27 -0.00 -0.04 -0.04 1.64 1.30 2puiA1 LEU 285 HG -0.14 0.00 -0.09 -0.04 1.64 1.37 2puiA1 LEU 285 HD13 -0.05 -0.02 0.02 -0.04 0.93 0.84 2puiA1 LEU 285 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.70 2puiA1 TYR 286 H -0.29 0.46 -0.04 -0.55 8.29 7.88 2puiA1 TYR 286 HA -0.19 0.02 0.49 -0.75 4.56 4.13 2puiA1 TYR 286 HB2 -0.03 0.12 0.11 -0.04 3.06 3.22 2puiA1 TYR 286 HB3 -0.01 -0.08 -0.02 -0.04 2.98 2.83 2puiA1 TYR 286 HD2 -0.04 -0.05 -0.10 -0.04 7.15 6.92 2puiA1 TYR 286 HE2 0.13 0.02 -0.10 -0.04 6.85 6.86 2puiA1 GLU 287 H -0.02 0.70 -0.07 -0.55 8.60 8.67 2puiA1 GLU 287 HA 0.00 -0.03 0.52 -0.75 4.29 4.03 2puiA1 GLU 287 HB2 -0.18 0.16 0.13 -0.04 2.09 2.15 2puiA1 GLU 287 HB3 -0.10 -0.05 0.03 -0.04 1.99 1.83 2puiA1 GLU 287 HG2 -0.01 0.13 0.01 -0.04 2.34 2.43 2puiA1 GLU 287 HG3 -0.06 -0.00 -0.03 -0.04 2.34 2.21 2puiA1 HIS 288 H -0.13 0.54 -0.22 -0.55 8.41 8.06 2puiA1 HIS 288 HA 0.02 -0.06 0.47 -0.75 4.63 4.31 2puiA1 HIS 288 HB2 -0.10 0.16 0.19 -0.04 3.26 3.47 2puiA1 HIS 288 HB3 -0.01 -0.09 -0.03 -0.04 3.20 3.03 2puiA1 HIS 288 HD2 -0.04 -0.03 -0.09 -0.04 6.97 6.77 2puiA1 HIS 288 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 2puiA1 VAL 289 H -0.06 0.53 -0.22 -0.55 8.24 7.94 2puiA1 VAL 289 HA -0.08 0.02 0.48 -0.75 4.13 3.80 2puiA1 VAL 289 HB -0.21 0.12 0.17 -0.04 2.12 2.15 2puiA1 VAL 289 HG13 -0.18 -0.03 -0.15 -0.04 0.97 0.57 2puiA1 VAL 289 HG23 -0.91 0.07 0.01 -0.04 0.95 0.08 2puiA1 ASN 290 H 0.02 0.58 -0.09 -0.55 8.53 8.50 2puiA1 ASN 290 HA 0.10 -0.06 0.44 -0.75 4.76 4.49 2puiA1 ASN 290 HB2 0.04 0.02 0.09 -0.04 2.88 2.99 2puiA1 ASN 290 HB3 0.04 0.15 0.19 -0.04 2.79 3.14 2puiA1 ASN 290 HD21 0.04 -0.03 -0.08 -0.04 7.03 6.93 2puiA1 ASN 290 HD22 0.04 0.08 -0.06 -0.04 7.74 7.76 2puiA1 GLN 291 H 0.08 0.76 -0.04 -0.55 8.47 8.72 2puiA1 GLN 291 HA 0.08 -0.02 0.36 -0.75 4.36 4.03 2puiA1 GLN 291 HB2 0.07 0.10 0.09 -0.04 2.15 2.36 2puiA1 GLN 291 HB3 0.14 0.03 0.05 -0.04 2.02 2.20 2puiA1 GLN 291 HG2 0.09 0.02 -0.06 -0.04 2.40 2.41 2puiA1 GLN 291 HG3 0.09 -0.04 -0.29 -0.04 2.39 2.11 2puiA1 GLN 291 HE21 0.03 0.03 -0.00 -0.04 6.97 6.99 2puiA1 GLN 291 HE22 0.05 -0.12 0.09 -0.04 7.69 7.67 2puiA1 VAL 292 H 0.17 0.57 -0.26 -0.55 8.24 8.17 2puiA1 VAL 292 HA 0.14 0.13 0.46 -0.75 4.13 4.12 2puiA1 VAL 292 HB 0.30 0.01 0.14 -0.04 2.12 2.52 2puiA1 VAL 292 HG13 0.28 0.03 0.04 -0.04 0.97 1.29 2puiA1 VAL 292 HG23 0.18 -0.02 -0.05 -0.04 0.95 1.03 2puiA1 TRP 293 H 0.33 0.50 -0.09 -0.55 7.97 8.16 2puiA1 TRP 293 HA 0.17 0.04 0.56 -0.75 4.62 4.64 2puiA1 TRP 293 HB2 0.09 0.05 0.13 -0.04 3.23 3.46 2puiA1 TRP 293 HB3 0.04 0.07 0.16 -0.04 3.23 3.46 2puiA1 TRP 293 HD1 -0.08 -0.04 -0.10 -0.04 7.22 6.95 2puiA1 TRP 293 HE1 -0.23 0.02 -0.03 -0.04 10.20 9.92 2puiA1 TRP 293 HE3 0.09 0.03 -0.00 -0.04 7.59 7.66 2puiA1 TRP 293 HZ2 -0.01 0.04 -0.02 -0.04 7.44 7.41 2puiA1 TRP 293 HZ3 -0.06 -0.00 -0.11 -0.04 7.13 6.91 2puiA1 TRP 293 HH2 0.23 0.00 -0.06 -0.04 7.19 7.33 2puiA1 GLU 294 H 0.16 0.54 -0.13 -0.55 8.60 8.63 2puiA1 GLU 294 HA -0.13 -0.01 0.38 -0.75 4.29 3.78 2puiA1 GLU 294 HB2 0.06 0.10 0.16 -0.04 2.09 2.37 2puiA1 GLU 294 HB3 0.00 -0.01 -0.00 -0.04 1.99 1.94 2puiA1 GLU 294 HG2 0.07 -0.04 0.04 -0.04 2.34 2.37 2puiA1 GLU 294 HG3 0.16 0.03 0.06 -0.04 2.34 2.56 2puiA1 THR 295 H 0.02 0.74 -0.02 -0.55 8.28 8.46 2puiA1 THR 295 HA -0.04 -0.00 0.44 -0.75 4.39 4.03 2puiA1 THR 295 HB 0.06 0.07 0.16 -0.04 4.32 4.57 2puiA1 THR 295 HG23 0.05 0.04 -0.08 -0.04 1.22 1.18 2puiA1 PHE 296 H 0.03 0.58 -0.17 -0.55 8.34 8.23 2puiA1 PHE 296 HA -0.10 0.19 0.53 -0.75 4.62 4.49 2puiA1 PHE 296 HB2 -0.10 -0.01 0.19 -0.04 3.15 3.20 2puiA1 PHE 296 HB3 -0.45 0.09 0.27 -0.04 3.06 2.93 2puiA1 PHE 296 HD2 -0.83 0.00 -0.10 -0.04 7.28 6.31 2puiA1 PHE 296 HE2 -0.17 0.04 -0.16 -0.04 7.38 7.05 2puiA1 PHE 296 HZ -0.44 -0.02 -0.11 -0.04 7.32 6.71 2puiA1 GLU 297 H -0.66 0.80 -0.01 -0.55 8.60 8.19 2puiA1 GLU 297 HA -0.82 -0.02 0.41 -0.75 4.29 3.10 2puiA1 GLU 297 HB2 -1.12 0.00 0.12 -0.04 2.09 1.06 2puiA1 GLU 297 HB3 -0.46 0.09 0.15 -0.04 1.99 1.73 2puiA1 GLU 297 HG2 -0.22 0.00 -0.15 -0.04 2.34 1.92 2puiA1 GLU 297 HG3 -0.30 -0.05 0.07 -0.04 2.34 2.02 2puiA1 GLU 298 H -0.24 0.62 -0.10 -0.55 8.60 8.33 2puiA1 GLU 298 HA -0.16 -0.00 0.49 -0.75 4.29 3.87 2puiA1 GLU 298 HB2 -0.10 0.10 0.16 -0.04 2.09 2.21 2puiA1 GLU 298 HB3 -0.08 -0.04 -0.02 -0.04 1.99 1.80 2puiA1 GLU 298 HG2 -0.08 -0.06 0.04 -0.04 2.34 2.20 2puiA1 GLU 298 HG3 -0.10 0.17 0.06 -0.04 2.34 2.43 2puiA1 THR 299 H -0.18 0.69 -0.08 -0.55 8.28 8.16 2puiA1 THR 299 HA -0.09 -0.01 0.36 -0.75 4.39 3.90 2puiA1 THR 299 HB -0.10 0.06 0.21 -0.04 4.32 4.45 2puiA1 THR 299 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 2puiA1 PHE 300 H -0.34 0.71 -0.02 -0.55 8.34 8.14 2puiA1 PHE 300 HA -0.29 0.13 0.49 -0.75 4.62 4.19 2puiA1 PHE 300 HB2 -1.05 0.03 0.12 -0.04 3.15 2.21 2puiA1 PHE 300 HB3 -0.75 0.03 0.12 -0.04 3.06 2.41 2puiA1 PHE 300 HD2 -0.12 0.05 -0.10 -0.04 7.28 7.07 2puiA1 PHE 300 HE2 0.08 0.00 -0.11 -0.04 7.38 7.32 2puiA1 PHE 300 HZ 0.37 -0.03 -0.03 -0.04 7.32 7.58 2puiA1 SER 301 H -0.20 0.53 -0.20 -0.55 8.46 8.04 2puiA1 SER 301 HA -0.23 -0.03 0.44 -0.75 4.49 3.92 2puiA1 SER 301 HB2 -0.16 0.11 0.21 -0.04 3.95 4.07 2puiA1 SER 301 HB3 -0.17 -0.10 0.04 -0.04 3.93 3.67 2puiA1 GLU 302 H -0.17 0.72 -0.02 -0.55 8.60 8.58 2puiA1 GLU 302 HA -0.10 -0.00 0.47 -0.75 4.29 3.91 2puiA1 ALA 303 H -0.34 0.49 -0.22 -0.55 8.40 7.79 2puiA1 ALA 303 HA -0.27 0.03 0.44 -0.75 4.34 3.79 2puiA1 ALA 303 HB3 -0.86 0.04 0.07 -0.04 1.41 0.61 2puiA1 TRP 304 H -0.58 0.47 -0.20 -0.55 7.97 7.11 2puiA1 TRP 304 HA -0.68 0.00 0.41 -0.75 4.62 3.59 2puiA1 TRP 304 HB2 -0.70 0.07 0.13 -0.04 3.23 2.69 2puiA1 TRP 304 HB3 -0.38 0.14 0.23 -0.04 3.23 3.18 2puiA1 TRP 304 HD1 -0.11 0.05 -0.32 -0.04 7.22 6.79 2puiA1 TRP 304 HE1 -0.01 0.55 0.11 -0.04 10.20 10.81 2puiA1 TRP 304 HE3 -0.40 0.07 0.01 -0.04 7.59 7.22 2puiA1 TRP 304 HZ2 -0.24 0.01 -0.05 -0.04 7.44 7.12 2puiA1 TRP 304 HZ3 -1.32 -0.02 0.00 -0.04 7.13 5.76 2puiA1 TRP 304 HH2 -0.91 -0.01 -0.06 -0.04 7.19 6.16 2puiA1 GLN 305 H -0.00 0.56 -0.09 -0.55 8.47 8.39 2puiA1 GLN 305 HA 0.14 -0.01 0.35 -0.75 4.36 4.08 2puiA1 GLN 305 HB2 0.02 0.04 0.16 -0.04 2.15 2.34 2puiA1 GLN 305 HB3 -0.02 0.07 0.13 -0.04 2.02 2.17 2puiA1 GLN 305 HG2 0.03 0.02 0.01 -0.04 2.40 2.43 2puiA1 GLN 305 HG3 0.06 -0.06 0.04 -0.04 2.39 2.38 2puiA1 GLN 305 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 2puiA1 GLN 305 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 2puiA1 LYS 306 H -0.10 0.43 -0.20 -0.55 8.42 8.00 2puiA1 LYS 306 HA -0.02 0.04 0.26 -0.75 4.32 3.85 2puiA1 ASP 307 H -0.12 0.34 -0.25 -0.55 8.40 7.83 2puiA1 ASP 307 HA 0.05 0.19 1.00 -0.75 4.63 5.12 2puiA1 ASP 307 HB2 0.05 0.12 0.06 -0.04 2.71 2.91 2puiA1 ASP 307 HB3 0.29 -0.04 0.15 -0.04 2.70 3.06 2puiA1 SER 308 H -0.09 0.27 0.00 -0.55 8.46 8.09 2puiA1 SER 308 HA 0.03 0.19 0.63 -0.75 4.49 4.58 2puiA1 SER 308 HB2 -0.47 -0.06 0.18 -0.04 3.95 3.55 2puiA1 SER 308 HB3 -0.35 0.15 0.19 -0.04 3.93 3.87 2puiA1 LEU 309 H -0.08 0.71 0.38 -0.55 8.37 8.84 2puiA1 LEU 309 HA -0.03 0.18 0.79 -0.75 4.35 4.53 2puiA1 LEU 309 HB2 -0.04 0.08 -0.04 -0.04 1.64 1.60 2puiA1 LEU 309 HB3 -0.02 -0.14 0.09 -0.04 1.64 1.53 2puiA1 LEU 309 HG -0.02 0.20 -0.08 -0.04 1.64 1.70 2puiA1 LEU 309 HD13 -0.02 -0.01 -0.32 -0.04 0.93 0.54 2puiA1 LEU 309 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.77 2puiA1 ASP 310 H -0.10 0.10 0.02 -0.55 8.40 7.87 2puiA1 ASP 310 HA 0.01 0.08 0.48 -0.75 4.63 4.45 2puiA1 ASP 310 HB2 0.04 0.14 0.12 -0.04 2.71 2.97 2puiA1 ASP 310 HB3 -0.06 -0.00 0.17 -0.04 2.70 2.76 2puiA1 VAL 311 H -0.04 0.20 0.23 -0.55 8.24 8.08 2puiA1 VAL 311 HA -0.06 0.17 0.49 -0.75 4.13 3.97 2puiA1 VAL 311 HB -0.21 0.01 0.05 -0.04 2.12 1.93 2puiA1 VAL 311 HG13 -0.08 0.03 0.08 -0.04 0.97 0.96 2puiA1 VAL 311 HG23 -0.36 -0.00 0.05 -0.04 0.95 0.59 2puiA1 TYR 312 H 0.09 0.05 -0.27 -0.55 8.29 7.61 2puiA1 TYR 312 HA 0.02 0.13 0.50 -0.75 4.56 4.45 2puiA1 TYR 312 HB2 0.02 0.00 -0.02 -0.04 3.06 3.03 2puiA1 TYR 312 HB3 -0.26 0.01 0.03 -0.04 2.98 2.73 2puiA1 TYR 312 HD2 -0.06 -0.01 0.02 -0.04 7.15 7.06 2puiA1 TYR 312 HE2 -0.04 0.02 -0.01 -0.04 6.85 6.78 2puiA1 ALA 313 H 0.11 0.51 -0.46 -0.55 8.40 8.02 2puiA1 ALA 313 HA 0.48 -0.03 0.20 -0.75 4.34 4.24 2puiA1 ALA 313 HB3 -0.32 0.02 0.06 -0.04 1.41 1.14 2puiA1 ASN 314 H 0.16 0.19 -0.30 -0.55 8.53 8.04 2puiA1 ASN 314 HA 0.24 0.14 0.46 -0.75 4.76 4.85 2puiA1 ILE 315 H 0.27 0.36 -0.38 -0.55 8.25 7.95 2puiA1 ILE 315 HA 0.11 0.07 0.68 -0.75 4.18 4.29 2puiA1 ILE 315 HB 0.21 0.04 0.10 -0.04 1.89 2.20 2puiA1 ILE 315 HG12 0.08 0.01 0.01 -0.04 1.49 1.55 2puiA1 ILE 315 HG13 0.13 -0.04 -0.04 -0.04 1.21 1.21 2puiA1 ILE 315 HG23 0.10 0.02 -0.05 -0.04 0.93 0.96 2puiA1 ILE 315 HD13 0.17 0.00 0.03 -0.04 0.88 1.04 2puiA1 ASP 316 H 0.08 0.15 0.18 -0.55 8.40 8.26 2puiA1 ASP 316 HA 0.07 -0.00 0.38 -0.75 4.63 4.32 2puiA1 GLY 317 H 0.04 0.10 0.22 -0.55 8.43 8.24 2puiA1 GLY 317 HA2 0.03 -0.03 0.36 -0.51 4.01 3.86 2puiA1 GLY 317 HA3 0.06 0.24 0.61 -0.51 4.01 4.42 2puiA1 TYR 318 H 0.22 0.59 -0.21 -0.55 8.29 8.34 2puiA1 TYR 318 HA 0.06 0.08 0.50 -0.75 4.56 4.44 2puiA1 TYR 318 HB2 0.16 0.01 0.05 -0.04 3.06 3.23 2puiA1 TYR 318 HB3 0.25 0.17 0.14 -0.04 2.98 3.50 2puiA1 TYR 318 HD2 0.30 0.08 -0.08 -0.04 7.15 7.41 2puiA1 TYR 318 HE2 0.23 -0.03 -0.09 -0.04 6.85 6.92 2puiA1 LEU 319 H -0.10 0.26 0.06 -0.55 8.37 8.04 2puiA1 LEU 319 HA -1.37 0.09 0.51 -0.75 4.35 2.83 2puiA1 LEU 319 HB2 -1.55 0.15 0.14 -0.04 1.64 0.34 2puiA1 LEU 319 HB3 -0.47 -0.07 0.13 -0.04 1.64 1.19 2puiA1 LEU 319 HG -0.50 -0.04 -0.25 -0.04 1.64 0.81 2puiA1 LEU 319 HD13 -1.08 -0.00 -0.00 -0.04 0.93 -0.20 2puiA1 LEU 319 HD23 -0.46 0.01 0.02 -0.04 0.89 0.42 2puiA1 THR 320 H -0.17 0.02 -0.26 -0.55 8.28 7.32 2puiA1 THR 320 HA -0.12 0.05 0.37 -0.75 4.39 3.93 2puiA1 THR 320 HB -0.02 0.12 0.10 -0.04 4.32 4.48 2puiA1 THR 320 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.14 2puiA1 ASP 321 H -0.02 0.55 -0.16 -0.55 8.40 8.22 2puiA1 ASP 321 HA 0.04 0.03 0.47 -0.75 4.63 4.41 2puiA1 ASP 321 HB2 0.11 0.12 0.16 -0.04 2.71 3.07 2puiA1 ASP 321 HB3 0.09 -0.04 0.01 -0.04 2.70 2.72 2puiA1 THR 322 H -0.18 0.53 -0.16 -0.55 8.28 7.92 2puiA1 THR 322 HA 0.07 0.02 0.60 -0.75 4.39 4.32 2puiA1 THR 322 HB -0.50 0.13 0.24 -0.04 4.32 4.15 2puiA1 THR 322 HG23 0.07 -0.02 -0.06 -0.04 1.22 1.17 2puiA1 LEU 323 H -0.14 0.65 -0.02 -0.55 8.37 8.32 2puiA1 LEU 323 HA 0.04 -0.02 0.42 -0.75 4.35 4.04 2puiA1 LEU 323 HB2 -0.02 0.15 0.15 -0.04 1.64 1.88 2puiA1 LEU 323 HB3 0.15 -0.06 0.05 -0.04 1.64 1.73 2puiA1 LEU 323 HG -0.26 0.13 0.05 -0.04 1.64 1.52 2puiA1 LEU 323 HD13 -0.18 -0.02 -0.05 -0.04 0.93 0.64 2puiA1 LEU 323 HD23 -0.29 -0.02 -0.00 -0.04 0.89 0.54 2puiA1 SER 324 H 0.07 0.43 -0.18 -0.55 8.46 8.24 2puiA1 SER 324 HA 0.19 0.03 0.44 -0.75 4.49 4.39 2puiA1 SER 324 HB2 0.10 0.09 0.16 -0.04 3.95 4.26 2puiA1 SER 324 HB3 0.11 0.01 0.03 -0.04 3.93 4.05 2puiA1 HIS 325 H 0.20 0.45 -0.22 -0.55 8.41 8.30 2puiA1 HIS 325 HA 0.07 0.08 0.66 -0.75 4.63 4.68 2puiA1 HIS 325 HB2 0.08 0.06 0.14 -0.04 3.26 3.50 2puiA1 HIS 325 HB3 0.10 0.10 0.14 -0.04 3.20 3.50 2puiA1 HIS 325 HD2 0.04 0.03 0.05 -0.04 6.97 7.05 2puiA1 HIS 325 HE1 0.11 -0.02 -0.01 -0.04 7.75 7.78 2puiA1 ILE 326 H 0.18 0.52 -0.08 -0.55 8.25 8.33 2puiA1 ILE 326 HA 0.07 -0.08 0.49 -0.75 4.18 3.92 2puiA1 ILE 326 HB 0.32 0.13 0.14 -0.04 1.89 2.45 2puiA1 ILE 326 HG12 0.16 -0.15 0.00 -0.04 1.49 1.45 2puiA1 ILE 326 HG13 0.16 0.24 0.09 -0.04 1.21 1.65 2puiA1 ILE 326 HG23 0.25 -0.04 -0.21 -0.04 0.93 0.90 2puiA1 ILE 326 HD13 -0.23 -0.01 -0.11 -0.04 0.88 0.49 2puiA1 PHE 327 H 0.33 0.73 -0.08 -0.55 8.34 8.78 2puiA1 PHE 327 HA -0.51 -0.06 0.32 -0.75 4.62 3.62 2puiA1 PHE 327 HB2 -0.23 0.00 0.09 -0.04 3.15 2.97 2puiA1 PHE 327 HB3 -0.13 0.17 0.16 -0.04 3.06 3.21 2puiA1 PHE 327 HD2 -1.15 0.05 -0.07 -0.04 7.28 6.07 2puiA1 PHE 327 HE2 -0.49 -0.03 -0.37 -0.04 7.38 6.45 2puiA1 PHE 327 HZ -0.40 0.04 -0.49 -0.04 7.32 6.43 2puiA1 GLU 328 H -0.05 0.43 -0.27 -0.55 8.60 8.16 2puiA1 GLU 328 HA -0.37 0.15 0.35 -0.75 4.29 3.67 2puiA1 GLU 328 HB2 -0.05 0.13 0.14 -0.04 2.09 2.27 2puiA1 GLU 328 HB3 -0.13 0.04 0.19 -0.04 1.99 2.05 2puiA1 GLU 328 HG2 -0.14 -0.05 -0.29 -0.04 2.34 1.82 2puiA1 GLU 328 HG3 -0.09 -0.01 -0.37 -0.04 2.34 1.83 2puiA1 GLU 329 H -0.27 0.55 -0.04 -0.55 8.60 8.29 2puiA1 GLU 329 HA -0.41 0.04 0.54 -0.75 4.29 3.71 2puiA1 GLU 329 HB2 -0.10 0.03 0.18 -0.04 2.09 2.16 2puiA1 GLU 329 HB3 -0.13 -0.09 -0.00 -0.04 1.99 1.73 2puiA1 GLU 329 HG2 -0.28 -0.00 0.05 -0.04 2.34 2.07 2puiA1 GLU 329 HG3 -0.68 0.19 0.10 -0.04 2.34 1.90 2puiA1 ALA 330 H -0.08 0.75 -0.13 -0.55 8.40 8.39 2puiA1 ALA 330 HA 0.22 0.07 0.43 -0.75 4.34 4.30 2puiA1 ALA 330 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 2puiA1 ILE 331 H -0.40 0.63 -0.09 -0.55 8.25 7.83 2puiA1 ILE 331 HA -0.29 -0.04 0.47 -0.75 4.18 3.57 2puiA1 ILE 331 HB -0.41 0.16 0.16 -0.04 1.89 1.75 2puiA1 ILE 331 HG12 -1.20 0.36 0.07 -0.04 1.49 0.68 2puiA1 ILE 331 HG13 -1.13 -0.05 -0.02 -0.04 1.21 -0.02 2puiA1 ILE 331 HG23 -0.65 -0.01 -0.04 -0.04 0.93 0.19 2puiA1 ILE 331 HD13 -0.58 -0.06 -0.07 -0.04 0.88 0.13 2puiA1 GLY 332 H -0.22 0.54 -0.06 -0.55 8.43 8.15 2puiA1 GLY 332 HA2 -0.02 0.04 0.40 -0.51 4.01 3.93 2puiA1 GLY 332 HA3 -0.19 0.05 0.34 -0.51 4.01 3.71 2puiA1 PHE 333 H -0.16 0.77 -0.04 -0.55 8.34 8.35 2puiA1 PHE 333 HA 0.15 0.02 0.34 -0.75 4.62 4.38 2puiA1 PHE 333 HB2 0.03 0.08 0.12 -0.04 3.15 3.34 2puiA1 PHE 333 HB3 -0.02 -0.07 -0.02 -0.04 3.06 2.90 2puiA1 PHE 333 HD2 0.43 -0.01 -0.33 -0.04 7.28 7.33 2puiA1 PHE 333 HE2 0.29 0.00 -0.11 -0.04 7.38 7.52 2puiA1 PHE 333 HZ 0.24 -0.00 -0.02 -0.04 7.32 7.50 2puiA1 ALA 334 H 0.11 0.65 -0.12 -0.55 8.40 8.50 2puiA1 ALA 334 HA 0.06 -0.01 0.33 -0.75 4.34 3.97 2puiA1 ALA 334 HB3 0.15 0.03 0.11 -0.04 1.41 1.65 2puiA1 GLY 335 H 0.17 0.54 -0.28 -0.55 8.43 8.31 2puiA1 GLY 335 HA2 0.07 -0.07 0.53 -0.51 4.01 4.03 2puiA1 GLY 335 HA3 0.16 0.16 0.37 -0.51 4.01 4.19 2puiA1 CYS 336 H 0.13 0.47 -0.09 -0.55 8.50 8.47 2puiA1 CYS 336 HA 0.19 0.03 0.46 -0.75 4.58 4.51 2puiA1 CYS 336 HB2 0.03 0.12 0.16 -0.04 2.97 3.24 2puiA1 CYS 336 HB3 -0.13 0.09 -0.04 -0.04 2.97 2.85 2puiA1 GLU 337 H -0.00 0.58 -0.11 -0.55 8.60 8.52 2puiA1 GLU 337 HA -0.08 0.01 0.46 -0.75 4.29 3.93 2puiA1 GLU 337 HB2 -0.11 -0.04 0.03 -0.04 2.09 1.93 2puiA1 GLU 337 HB3 -0.03 0.11 0.09 -0.04 1.99 2.12 2puiA1 GLU 337 HG2 -0.06 0.02 -0.02 -0.04 2.34 2.24 2puiA1 GLU 337 HG3 -0.06 0.01 -0.27 -0.04 2.34 1.98 2puiA1 LEU 338 H -0.01 0.60 -0.17 -0.55 8.37 8.24 2puiA1 LEU 338 HA -0.06 -0.04 0.41 -0.75 4.35 3.91 2puiA1 LEU 338 HB2 -0.09 0.10 0.25 -0.04 1.64 1.85 2puiA1 LEU 338 HB3 -0.14 0.09 0.02 -0.04 1.64 1.57 2puiA1 LEU 338 HG 0.01 -0.03 0.05 -0.04 1.64 1.63 2puiA1 LEU 338 HD13 -0.30 -0.02 -0.12 -0.04 0.93 0.44 2puiA1 LEU 338 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.80 2puiA1 ILE 339 H -0.07 0.53 -0.11 -0.55 8.25 8.05 2puiA1 ILE 339 HA -0.15 -0.00 0.36 -0.75 4.18 3.63 2puiA1 ILE 339 HB -0.13 0.12 0.17 -0.04 1.89 2.02 2puiA1 ILE 339 HG12 -0.13 -0.02 0.09 -0.04 1.49 1.39 2puiA1 ILE 339 HG13 -0.09 -0.02 0.09 -0.04 1.21 1.15 2puiA1 ILE 339 HG23 -0.40 -0.01 -0.14 -0.04 0.93 0.33 2puiA1 ILE 339 HD13 0.07 -0.01 -0.13 -0.04 0.88 0.77 2puiA1 ARG 340 H -0.11 0.69 0.02 -0.55 8.46 8.50 2puiA1 ARG 340 HA -0.09 -0.04 0.37 -0.75 4.34 3.83 2puiA1 ARG 340 HB2 -0.08 0.14 0.23 -0.04 1.90 2.15 2puiA1 ARG 340 HB3 -0.08 0.10 0.26 -0.04 1.80 2.03 2puiA1 ARG 340 HG2 -0.03 -0.08 -0.18 -0.04 1.67 1.34 2puiA1 ARG 340 HG3 -0.05 -0.01 -0.18 -0.04 1.67 1.40 2puiA1 ARG 340 HD2 -0.08 -0.08 -0.07 -0.04 3.22 2.94 2puiA1 ARG 340 HD3 -0.07 0.07 -0.12 -0.04 3.22 3.05 2puiA1 ARG 341 H -0.09 0.52 -0.25 -0.55 8.46 8.09 2puiA1 ARG 341 HA -0.05 0.28 0.57 -0.75 4.34 4.38 2puiA1 ARG 341 HB2 -0.09 0.17 0.07 -0.04 1.90 2.01 2puiA1 ARG 341 HB3 -0.09 -0.21 0.04 -0.04 1.80 1.51 2puiA1 ARG 341 HG2 -0.08 0.14 0.05 -0.04 1.67 1.74 2puiA1 ARG 341 HG3 -0.08 -0.15 -0.04 -0.04 1.67 1.35 2puiA1 ARG 341 HD2 -0.07 -0.03 -0.13 -0.04 3.22 2.95 2puiA1 ARG 341 HD3 -0.07 0.12 -0.08 -0.04 3.22 3.15 2puiA1 THR 342 H -0.14 0.45 -0.31 -0.55 8.28 7.73 2puiA1 THR 342 HA -0.26 -0.02 0.55 -0.75 4.39 3.91 2puiA1 THR 342 HB -0.17 0.15 0.22 -0.04 4.32 4.48 2puiA1 THR 342 HG23 -0.17 0.00 0.03 -0.04 1.22 1.04 2puiA1 ILE 343 H -0.11 0.32 0.07 -0.55 8.25 7.98 2puiA1 ILE 343 HA 0.09 0.29 0.97 -0.75 4.18 4.77 2puiA1 ILE 343 HB -0.01 -0.08 0.04 -0.04 1.89 1.80 2puiA1 ILE 343 HG12 -0.16 0.09 -0.03 -0.04 1.49 1.36 2puiA1 ILE 343 HG13 -0.01 -0.00 -0.24 -0.04 1.21 0.92 2puiA1 ILE 343 HG23 -0.21 -0.02 -0.15 -0.04 0.93 0.51 2puiA1 ILE 343 HD13 -0.25 0.01 -0.00 -0.04 0.88 0.60 2puiA1 GLY 344 H 0.03 0.30 -0.07 -0.55 8.43 8.14 2puiA1 GLY 344 HA2 0.15 -0.01 0.44 -0.51 4.01 4.09 2puiA1 GLY 344 HA3 0.08 0.11 0.36 -0.51 4.01 4.05 2puiA1 LEU 345 H 0.10 0.01 0.02 -0.55 8.37 7.96 2puiA1 LEU 345 HA 0.04 0.20 0.47 -0.75 4.35 4.31 2puiA1 LEU 345 HB2 0.06 0.12 0.14 -0.04 1.64 1.92 2puiA1 LEU 345 HB3 0.06 -0.14 0.11 -0.04 1.64 1.64 2puiA1 LEU 345 HG 0.02 -0.02 -0.23 -0.04 1.64 1.37 2puiA1 LEU 345 HD13 0.01 -0.00 0.05 -0.04 0.93 0.95 2puiA1 LEU 345 HD23 0.04 -0.03 -0.02 -0.04 0.89 0.83 2puiA1 ALA 346 H 0.08 0.07 -0.15 -0.55 8.40 7.84 2puiA1 ALA 346 HA 0.03 0.10 0.78 -0.75 4.34 4.49 2puiA1 ALA 346 HB3 0.01 -0.02 0.03 -0.04 1.41 1.39 2puiA1 HIS 347 H 0.10 0.10 0.11 -0.55 8.41 8.18 2puiA1 HIS 347 HA -0.03 0.43 0.64 -0.75 4.63 4.91 2puiA1 HIS 347 HB2 -0.01 -0.10 0.04 -0.04 3.26 3.16 2puiA1 HIS 347 HB3 -0.01 -0.08 0.13 -0.04 3.20 3.19 2puiA1 HIS 347 HD2 0.01 -0.10 -0.64 -0.04 6.97 6.19 2puiA1 HIS 347 HE1 0.05 -0.18 -0.01 -0.04 7.75 7.57 2puiA1 VAL 348 H 0.00 0.32 0.23 -0.55 8.24 8.24 2puiA1 VAL 348 HA -0.01 0.17 0.87 -0.75 4.13 4.40 2puiA1 VAL 348 HB -0.03 -0.15 0.08 -0.04 2.12 1.98 2puiA1 VAL 348 HG13 -0.08 0.03 -0.09 -0.04 0.97 0.80 2puiA1 VAL 348 HG23 -0.05 -0.02 0.01 -0.04 0.95 0.85 2puiA1 ALA 349 H 0.00 0.16 0.09 -0.55 8.40 8.11 2puiA1 ALA 349 HA 0.02 0.11 0.38 -0.75 4.34 4.10 2puiA1 ALA 349 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 2puiA1 ASP 350 H -0.01 -0.01 -0.32 -0.55 8.40 7.50 2puiA1 ASP 350 HA -0.01 0.11 0.27 -0.75 4.63 4.24 2puiA1 ASP 350 HB2 -0.03 -0.04 -0.10 -0.04 2.71 2.51 2puiA1 ASP 350 HB3 -0.02 0.20 -0.11 -0.04 2.70 2.72 2puiA1 LEU 351 H -0.03 0.09 -0.22 -0.55 8.37 7.66 2puiA1 LEU 351 HA -0.04 0.20 0.67 -0.75 4.35 4.42 2puiA1 LEU 351 HB2 -0.08 0.03 0.12 -0.04 1.64 1.67 2puiA1 LEU 351 HB3 -0.09 0.03 0.03 -0.04 1.64 1.57 2puiA1 LEU 351 HG -0.05 -0.13 -0.06 -0.04 1.64 1.36 2puiA1 LEU 351 HD13 -0.11 0.01 -0.03 -0.04 0.93 0.76 2puiA1 LEU 351 HD23 -0.06 0.02 -0.13 -0.04 0.89 0.68 2puiA1 ASP 352 H 0.01 0.34 0.04 -0.55 8.40 8.24 2puiA1 ASP 352 HA 0.04 0.07 0.35 -0.75 4.63 4.33 2puiA1 ASP 352 HB2 0.06 -0.03 0.02 -0.04 2.71 2.71 2puiA1 ASP 352 HB3 0.07 -0.02 0.03 -0.04 2.70 2.74 2puiA1 THR 353 H 0.01 0.31 -0.42 -0.55 8.28 7.62 2puiA1 THR 353 HA 0.03 0.13 0.79 -0.75 4.39 4.59 2puiA1 THR 353 HB 0.01 -0.06 0.08 -0.04 4.32 4.31 2puiA1 THR 353 HG23 0.02 -0.04 -0.05 -0.04 1.22 1.10 2puiA1 ILE 354 H -0.01 0.23 -0.23 -0.55 8.25 7.68 2puiA1 ILE 354 HA -0.01 0.02 0.48 -0.75 4.18 3.92 2puiA1 ILE 354 HB -0.04 -0.02 0.12 -0.04 1.89 1.91 2puiA1 ILE 354 HG12 -0.03 0.05 0.18 -0.04 1.49 1.65 2puiA1 ILE 354 HG13 -0.03 0.07 0.27 -0.04 1.21 1.48 2puiA1 ILE 354 HG23 -0.04 -0.01 -0.21 -0.04 0.93 0.63 2puiA1 ILE 354 HD13 -0.05 -0.01 0.05 -0.04 0.88 0.82 2puiA1 VAL 355 H -0.00 0.21 0.25 -0.55 8.24 8.15 2puiA1 VAL 355 HA 0.03 0.07 0.66 -0.75 4.13 4.13 2puiA1 VAL 355 HB 0.02 -0.09 0.06 -0.04 2.12 2.08 2puiA1 VAL 355 HG13 0.04 0.02 -0.08 -0.04 0.97 0.91 2puiA1 VAL 355 HG23 0.01 0.04 0.06 -0.04 0.95 1.02 2puiA1 PRO 356 HA 0.06 0.16 0.39 -0.51 4.44 4.54 2puiA1 PRO 356 HB2 0.07 -0.11 0.15 -0.04 2.28 2.34 2puiA1 PRO 356 HB3 0.04 0.10 0.16 -0.04 2.02 2.28 2puiA1 PRO 356 HG2 0.02 -0.12 0.05 -0.04 2.03 1.94 2puiA1 PRO 356 HG3 0.02 0.09 0.11 -0.04 2.03 2.20 2puiA1 PRO 356 HD2 -0.00 0.13 0.43 -0.04 3.68 4.20 2puiA1 PRO 356 HD3 0.01 0.14 0.14 -0.04 3.65 3.90 2puiA1 PHE 357 H 0.20 0.16 0.17 -0.55 8.34 8.32 2puiA1 PHE 357 HA -0.00 0.23 0.39 -0.75 4.62 4.48 2puiA1 PHE 357 HB2 0.00 0.06 0.18 -0.04 3.15 3.35 2puiA1 PHE 357 HB3 0.00 -0.05 0.16 -0.04 3.06 3.13 2puiA1 PHE 357 HD2 0.01 0.04 -0.01 -0.04 7.28 7.28 2puiA1 PHE 357 HE2 0.02 0.02 0.01 -0.04 7.38 7.39 2puiA1 PHE 357 HZ 0.03 -0.09 0.04 -0.04 7.32 7.26 2puiA1 ASP 358 H 0.10 0.09 -0.09 -0.55 8.40 7.96 2puiA1 ASP 358 HA -0.11 0.06 0.40 -0.75 4.63 4.23 2puiA1 ASP 358 HB2 0.02 -0.01 0.04 -0.04 2.71 2.73 2puiA1 ASP 358 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.71 2puiA1 LYS 359 H -0.04 0.12 -0.33 -0.55 8.42 7.62 2puiA1 LYS 359 HA -0.07 0.05 0.52 -0.75 4.32 4.06 2puiA1 LYS 359 HB2 -0.03 -0.08 0.03 -0.04 1.87 1.74 2puiA1 LYS 359 HB3 -0.03 0.19 -0.16 -0.04 1.79 1.75 2puiA1 LYS 359 HG2 -0.05 0.07 -0.24 -0.04 1.46 1.20 2puiA1 LYS 359 HG3 -0.05 -0.05 0.02 -0.04 1.46 1.34 2puiA1 LYS 359 HD2 -0.03 -0.10 0.02 -0.04 1.69 1.54 2puiA1 LYS 359 HD3 -0.02 0.23 -0.02 -0.04 1.68 1.83 2puiA1 LYS 359 HE2 -0.03 0.08 -0.02 -0.04 2.99 2.98 2puiA1 LYS 359 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 2puiA1 ARG 360 H -0.12 0.40 -0.23 -0.55 8.46 7.95 2puiA1 ARG 360 HA -0.11 0.09 0.41 -0.75 4.34 3.98 2puiA1 ARG 360 HB2 -0.08 0.23 0.01 -0.04 1.90 2.02 2puiA1 ARG 360 HB3 -0.29 0.09 0.21 -0.04 1.80 1.76 2puiA1 ARG 360 HG2 -0.16 -0.13 -0.20 -0.04 1.67 1.14 2puiA1 ARG 360 HG3 -0.07 0.26 0.08 -0.04 1.67 1.89 2puiA1 ARG 360 HD2 -0.10 -0.15 0.02 -0.04 3.22 2.94 2puiA1 ARG 360 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 2puiA1 ILE 361 H -0.36 0.46 -0.04 -0.55 8.25 7.76 2puiA1 ILE 361 HA -0.23 0.02 0.45 -0.75 4.18 3.66 2puiA1 ILE 361 HB -0.21 0.13 0.13 -0.04 1.89 1.90 2puiA1 ILE 361 HG12 -0.86 0.24 0.05 -0.04 1.49 0.88 2puiA1 ILE 361 HG13 -0.32 -0.08 -0.01 -0.04 1.21 0.75 2puiA1 ILE 361 HG23 -0.08 -0.01 -0.19 -0.04 0.93 0.61 2puiA1 ILE 361 HD13 -0.36 -0.02 -0.02 -0.04 0.88 0.44 2puiA1 GLY 362 H -0.16 0.43 -0.23 -0.55 8.43 7.92 2puiA1 GLY 362 HA2 -0.23 -0.01 0.40 -0.51 4.01 3.66 2puiA1 GLY 362 HA3 -0.15 0.08 0.34 -0.51 4.01 3.77 2puiA1 ARG 363 H -0.14 0.62 -0.08 -0.55 8.46 8.31 2puiA1 ARG 363 HA -0.14 0.03 0.52 -0.75 4.34 3.99 2puiA1 ARG 363 HB2 -0.10 0.07 0.15 -0.04 1.90 1.98 2puiA1 ARG 363 HB3 -0.08 -0.01 0.05 -0.04 1.80 1.72 2puiA1 ARG 363 HG2 -0.09 0.08 0.11 -0.04 1.67 1.73 2puiA1 ARG 363 HG3 -0.06 0.05 0.05 -0.04 1.67 1.67 2puiA1 ARG 363 HD2 -0.05 0.27 0.18 -0.04 3.22 3.58 2puiA1 ARG 363 HD3 -0.09 -0.13 0.06 -0.04 3.22 3.02 2puiA1 LYS 364 H -0.17 0.50 -0.16 -0.55 8.42 8.04 2puiA1 LYS 364 HA -0.16 0.02 0.63 -0.75 4.32 4.07 2puiA1 LYS 364 HB2 -0.17 0.07 0.19 -0.04 1.87 1.93 2puiA1 LYS 364 HB3 -0.15 -0.05 0.05 -0.04 1.79 1.59 2puiA1 LYS 364 HG2 -0.14 -0.06 0.07 -0.04 1.46 1.29 2puiA1 LYS 364 HG3 -0.13 0.13 0.06 -0.04 1.46 1.49 2puiA1 LYS 364 HD2 -0.12 -0.03 -0.10 -0.04 1.69 1.40 2puiA1 LYS 364 HD3 -0.10 -0.05 0.03 -0.04 1.68 1.52 2puiA1 LYS 364 HE2 -0.18 0.08 0.06 -0.04 2.99 2.91 2puiA1 LYS 364 HE3 -0.08 -0.03 -0.21 -0.04 2.99 2.62 2puiA1 ARG 365 H -0.27 0.58 -0.12 -0.55 8.46 8.09 2puiA1 ARG 365 HA -0.38 -0.01 0.57 -0.75 4.34 3.77 2puiA1 ARG 365 HB2 -0.79 -0.03 0.13 -0.04 1.90 1.17 2puiA1 ARG 365 HB3 -0.43 0.25 0.24 -0.04 1.80 1.82 2puiA1 ARG 365 HG2 -0.44 0.02 -0.32 -0.04 1.67 0.89 2puiA1 ARG 365 HG3 -0.93 -0.08 0.02 -0.04 1.67 0.64 2puiA1 ARG 365 HD2 -1.06 -0.04 0.01 -0.04 3.22 2.09 2puiA1 ARG 365 HD3 -0.41 0.05 0.01 -0.04 3.22 2.83 2puiA1 LEU 366 H -0.25 0.49 -0.12 -0.55 8.37 7.94 2puiA1 LEU 366 HA -0.25 0.00 0.50 -0.75 4.35 3.85 2puiA1 LEU 366 HB2 -0.20 0.15 0.15 -0.04 1.64 1.69 2puiA1 LEU 366 HB3 -0.28 -0.05 0.01 -0.04 1.64 1.28 2puiA1 LEU 366 HG -0.22 0.19 0.14 -0.04 1.64 1.72 2puiA1 LEU 366 HD13 -0.16 -0.02 0.03 -0.04 0.93 0.74 2puiA1 LEU 366 HD23 -0.21 0.02 0.04 -0.04 0.89 0.70 2puiA1 ALA 367 H -0.19 0.44 -0.21 -0.55 8.40 7.90 2puiA1 ALA 367 HA -0.17 -0.01 0.47 -0.75 4.34 3.88 2puiA1 ALA 367 HB3 -0.12 0.06 0.10 -0.04 1.41 1.40 2puiA1 LEU 368 H -0.20 0.49 -0.18 -0.55 8.37 7.93 2puiA1 LEU 368 HA -0.17 -0.01 0.43 -0.75 4.35 3.85 2puiA1 LEU 368 HB2 -0.21 0.26 0.20 -0.04 1.64 1.85 2puiA1 LEU 368 HB3 -0.17 -0.05 -0.05 -0.04 1.64 1.32 2puiA1 LEU 368 HG -0.20 0.19 0.08 -0.04 1.64 1.67 2puiA1 LEU 368 HD13 -0.21 -0.02 -0.10 -0.04 0.93 0.55 2puiA1 LEU 368 HD23 -0.21 -0.02 0.03 -0.04 0.89 0.65 2puiA1 GLU 369 H -0.21 0.45 -0.20 -0.55 8.60 8.09 2puiA1 GLU 369 HA -0.13 0.01 0.45 -0.75 4.29 3.87 2puiA1 THR 370 H -0.29 0.82 -0.01 -0.55 8.28 8.26 2puiA1 THR 370 HA -0.31 0.00 0.52 -0.75 4.39 3.85 2puiA1 THR 370 HB -0.77 -0.10 -0.02 -0.04 4.32 3.39 2puiA1 THR 370 HG23 -0.71 0.02 0.00 -0.04 1.22 0.49 2puiA1 GLY 371 H -0.27 0.66 -0.18 -0.55 8.43 8.09 2puiA1 GLY 371 HA2 -0.26 -0.06 0.46 -0.51 4.01 3.64 2puiA1 GLY 371 HA3 -0.14 0.17 0.38 -0.51 4.01 3.91 2puiA1 THR 372 H -0.09 0.56 -0.12 -0.55 8.28 8.08 2puiA1 THR 372 HA 0.05 -0.01 0.46 -0.75 4.39 4.13 2puiA1 THR 372 HB -0.06 0.18 0.16 -0.04 4.32 4.56 2puiA1 THR 372 HG23 -0.00 -0.04 -0.09 -0.04 1.22 1.05 2puiA1 ALA 373 H -0.05 0.48 -0.26 -0.55 8.40 8.02 2puiA1 ALA 373 HA 0.04 -0.03 0.40 -0.75 4.34 4.00 2puiA1 ALA 373 HB3 0.05 0.03 0.08 -0.04 1.41 1.52 2puiA1 PHE 374 H 0.18 0.76 -0.05 -0.55 8.34 8.68 2puiA1 PHE 374 HA 0.14 -0.06 0.39 -0.75 4.62 4.34 2puiA1 PHE 374 HB2 -0.02 0.17 0.25 -0.04 3.15 3.51 2puiA1 PHE 374 HB3 -0.04 0.12 -0.01 -0.04 3.06 3.09 2puiA1 PHE 374 HD2 -0.03 -0.06 -0.12 -0.04 7.28 7.03 2puiA1 PHE 374 HE2 -0.20 -0.04 -0.07 -0.04 7.38 7.03 2puiA1 PHE 374 HZ -0.97 -0.03 -0.07 -0.04 7.32 6.21 2puiA1 ILE 375 H 0.14 0.57 -0.13 -0.55 8.25 8.29 2puiA1 ILE 375 HA 0.05 -0.02 0.45 -0.75 4.18 3.90 2puiA1 ILE 375 HB 0.07 0.10 0.18 -0.04 1.89 2.20 2puiA1 ILE 375 HG12 0.10 0.01 0.05 -0.04 1.49 1.61 2puiA1 ILE 375 HG13 0.12 0.12 0.05 -0.04 1.21 1.47 2puiA1 ILE 375 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.77 2puiA1 ILE 375 HD13 0.20 -0.01 -0.15 -0.04 0.88 0.88 2puiA1 GLU 376 H 0.05 0.61 -0.01 -0.55 8.60 8.70 2puiA1 GLU 376 HA -0.01 0.01 0.40 -0.75 4.29 3.94 2puiA1 GLU 376 HB2 0.01 0.11 0.17 -0.04 2.09 2.35 2puiA1 GLU 376 HB3 -0.02 -0.07 -0.05 -0.04 1.99 1.80 2puiA1 GLU 376 HG2 -0.01 -0.09 -0.01 -0.04 2.34 2.19 2puiA1 GLU 376 HG3 0.01 0.15 0.07 -0.04 2.34 2.53 2puiA1 LYS 377 H 0.03 0.58 -0.22 -0.55 8.42 8.26 2puiA1 LYS 377 HA -0.17 0.09 0.61 -0.75 4.32 4.09 2puiA1 LYS 377 HB2 -0.05 0.32 0.06 -0.04 1.87 2.17 2puiA1 LYS 377 HB3 -0.59 -0.13 0.08 -0.04 1.79 1.11 2puiA1 LYS 377 HG2 -0.17 -0.05 -0.03 -0.04 1.46 1.17 2puiA1 LYS 377 HG3 -0.08 -0.04 -0.22 -0.04 1.46 1.07 2puiA1 LYS 377 HD2 0.01 0.05 0.01 -0.04 1.69 1.71 2puiA1 LYS 377 HD3 -0.06 -0.04 -0.04 -0.04 1.68 1.50 2puiA1 LYS 377 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.83 2puiA1 LYS 377 HE3 -0.05 -0.00 -0.05 -0.04 2.99 2.84 2puiA1 ARG 378 H -0.01 0.36 -0.34 -0.55 8.46 7.91 2puiA1 ARG 378 HA 0.19 -0.02 0.27 -0.75 4.34 4.02 2puiA1 ARG 378 HB2 -0.14 0.04 0.17 -0.04 1.90 1.93 2puiA1 ARG 378 HB3 -0.03 0.30 0.15 -0.04 1.80 2.17 2puiA1 ARG 378 HG2 -0.06 0.08 0.04 -0.04 1.67 1.69 2puiA1 ARG 378 HG3 -0.09 -0.09 -0.12 -0.04 1.67 1.33 2puiA1 ARG 378 HD2 -0.17 -0.02 0.09 -0.04 3.22 3.08 2puiA1 ARG 378 HD3 -0.08 0.09 0.15 -0.04 3.22 3.34 2puiA1 SER 379 H -0.09 0.14 -0.31 -0.55 8.46 7.66 2puiA1 SER 379 HA -0.04 0.18 0.67 -0.75 4.49 4.54 2puiA1 SER 379 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.01 2puiA1 SER 379 HB3 -0.04 -0.02 0.02 -0.04 3.93 3.85 2puiA1 GLU 380 H -0.26 0.52 -0.18 -0.55 8.60 8.13 2puiA1 GLU 380 HA -0.11 0.12 0.74 -0.75 4.29 4.28 2puiA1 GLU 380 HB2 -0.47 0.09 0.07 -0.04 2.09 1.74 2puiA1 GLU 380 HB3 -0.21 -0.07 0.07 -0.04 1.99 1.74 2puiA1 GLU 380 HG2 -0.12 -0.00 -0.06 -0.04 2.34 2.11 2puiA1 GLU 380 HG3 -0.18 -0.03 -0.02 -0.04 2.34 2.07 2puiA1 PHE 381 H -0.30 0.24 -0.13 -0.55 8.34 7.60 2puiA1 PHE 381 HA 0.00 -0.05 0.41 -0.75 4.62 4.23 2puiA1 PHE 381 HB2 -0.12 0.14 -0.04 -0.04 3.15 3.10 2puiA1 PHE 381 HB3 0.08 -0.09 -0.07 -0.04 3.06 2.94 2puiA1 PHE 381 HD2 -0.17 0.02 -0.11 -0.04 7.28 6.97 2puiA1 PHE 381 HE2 -0.12 0.04 -0.18 -0.04 7.38 7.08 2puiA1 PHE 381 HZ -0.02 0.01 -0.15 -0.04 7.32 7.12 2puiA1 LYS 382 H 0.17 -0.04 0.19 -0.55 8.42 8.19 2puiA1 LYS 382 HA 0.11 0.30 0.93 -0.75 4.32 4.91 2puiA1 LYS 382 HB2 0.04 -0.09 0.12 -0.04 1.87 1.90 2puiA1 LYS 382 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 2puiA1 LYS 382 HG2 0.04 0.07 -0.05 -0.04 1.46 1.48 2puiA1 LYS 382 HG3 0.04 0.13 -0.12 -0.04 1.46 1.47 2puiA1 LYS 382 HD2 0.02 -0.04 0.01 -0.04 1.69 1.63 2puiA1 LYS 382 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 2puiA1 LYS 382 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 2puiA1 LYS 382 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 2puiA1 THR 383 H 0.07 0.01 0.17 -0.55 8.28 7.98 2puiA1 THR 383 HA -0.40 0.33 0.89 -0.75 4.39 4.45 2puiA1 THR 383 HB -0.07 -0.04 0.14 -0.04 4.32 4.30 2puiA1 THR 383 HG23 -0.04 0.05 -0.14 -0.04 1.22 1.05 2puiA1 ILE 384 H -0.26 0.23 0.14 -0.55 8.25 7.80 2puiA1 ILE 384 HA -0.05 0.16 0.48 -0.75 4.18 4.02 2puiA1 ILE 384 HB -0.30 0.06 0.12 -0.04 1.89 1.73 2puiA1 ILE 384 HG12 0.15 0.17 -0.05 -0.04 1.49 1.72 2puiA1 ILE 384 HG13 0.01 -0.08 -0.09 -0.04 1.21 1.01 2puiA1 ILE 384 HG23 0.13 0.03 0.09 -0.04 0.93 1.13 2puiA1 ILE 384 HD13 -0.01 0.01 0.00 -0.04 0.88 0.84 2puiA1 THR 385 H -0.02 0.11 -0.10 -0.55 8.28 7.73 2puiA1 THR 385 HA -0.00 0.10 0.45 -0.75 4.39 4.19 2puiA1 THR 385 HB 0.00 0.06 0.02 -0.04 4.32 4.37 2puiA1 THR 385 HG23 0.02 0.02 0.01 -0.04 1.22 1.22 2puiA1 ASP 386 H 0.02 0.09 -0.36 -0.55 8.40 7.60 2puiA1 ASP 386 HA 0.08 0.09 0.50 -0.75 4.63 4.54 2puiA1 ASP 386 HB2 0.16 0.32 0.15 -0.04 2.71 3.30 2puiA1 ASP 386 HB3 0.42 0.09 -0.06 -0.04 2.70 3.10 2puiA1 VAL 387 H -0.14 0.29 -0.25 -0.55 8.24 7.59 2puiA1 VAL 387 HA -0.74 0.09 0.46 -0.75 4.13 3.18 2puiA1 VAL 387 HB -0.27 0.14 0.16 -0.04 2.12 2.11 2puiA1 VAL 387 HG13 -0.79 0.00 -0.10 -0.04 0.97 0.04 2puiA1 VAL 387 HG23 -1.12 0.03 0.00 -0.04 0.95 -0.18 2puiA1 ILE 388 H -0.02 0.32 -0.10 -0.55 8.25 7.90 2puiA1 ILE 388 HA 0.22 0.07 0.35 -0.75 4.18 4.07 2puiA1 ILE 388 HB -0.01 -0.01 0.12 -0.04 1.89 1.95 2puiA1 ILE 388 HG12 0.06 0.01 0.01 -0.04 1.49 1.53 2puiA1 ILE 388 HG13 0.08 0.04 -0.02 -0.04 1.21 1.27 2puiA1 ILE 388 HG23 -0.21 0.00 -0.14 -0.04 0.93 0.55 2puiA1 ILE 388 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.71 2puiA1 GLU 389 H 0.00 0.58 -0.12 -0.55 8.60 8.52 2puiA1 GLU 389 HA -0.03 0.02 0.45 -0.75 4.29 3.98 2puiA1 GLU 389 HB2 0.03 0.05 0.15 -0.04 2.09 2.28 2puiA1 GLU 389 HB3 0.01 -0.01 -0.00 -0.04 1.99 1.95 2puiA1 GLU 389 HG2 -0.01 0.08 0.06 -0.04 2.34 2.44 2puiA1 GLU 389 HG3 0.00 -0.04 -0.01 -0.04 2.34 2.24 2puiA1 LEU 390 H 0.08 0.53 -0.18 -0.55 8.37 8.26 2puiA1 LEU 390 HA 0.07 0.01 0.49 -0.75 4.35 4.17 2puiA1 LEU 390 HB2 0.26 -0.00 0.10 -0.04 1.64 1.96 2puiA1 LEU 390 HB3 0.22 0.08 0.14 -0.04 1.64 2.03 2puiA1 LEU 390 HG 0.14 0.01 -0.31 -0.04 1.64 1.43 2puiA1 LEU 390 HD13 0.07 -0.01 -0.00 -0.04 0.93 0.94 2puiA1 LEU 390 HD23 0.40 -0.00 -0.10 -0.04 0.89 1.14 2puiA1 PHE 391 H 0.19 0.55 -0.17 -0.55 8.34 8.35 2puiA1 PHE 391 HA -0.11 -0.00 0.33 -0.75 4.62 4.08 2puiA1 PHE 391 HB2 -0.20 0.07 0.12 -0.04 3.15 3.10 2puiA1 PHE 391 HB3 -0.06 0.07 0.17 -0.04 3.06 3.20 2puiA1 PHE 391 HD2 -0.34 0.00 -0.16 -0.04 7.28 6.74 2puiA1 PHE 391 HE2 -0.05 0.01 -0.11 -0.04 7.38 7.18 2puiA1 PHE 391 HZ 0.05 0.10 -0.07 -0.04 7.32 7.36 2puiA1 LYS 392 H 0.09 0.67 -0.04 -0.55 8.42 8.57 2puiA1 LYS 392 HA 0.07 -0.00 0.32 -0.75 4.32 3.95 2puiA1 LYS 392 HB2 -0.05 0.10 0.11 -0.04 1.87 1.99 2puiA1 LYS 392 HB3 -0.03 -0.05 -0.07 -0.04 1.79 1.59 2puiA1 LYS 392 HG2 -0.36 -0.03 -0.01 -0.04 1.46 1.01 2puiA1 LYS 392 HG3 -0.45 0.14 0.00 -0.04 1.46 1.12 2puiA1 LYS 392 HD2 -0.10 -0.00 -0.06 -0.04 1.69 1.49 2puiA1 LYS 392 HD3 -0.06 -0.02 -0.05 -0.04 1.68 1.51 2puiA1 LYS 392 HE2 -0.29 -0.02 -0.07 -0.04 2.99 2.57 2puiA1 LYS 392 HE3 -0.35 -0.02 -0.13 -0.04 2.99 2.45 2puiA1 LEU 393 H -0.02 0.49 -0.32 -0.55 8.37 7.97 2puiA1 LEU 393 HA -0.04 -0.01 0.47 -0.75 4.35 4.02 2puiA1 LEU 393 HB2 -0.02 0.16 0.18 -0.04 1.64 1.93 2puiA1 LEU 393 HB3 -0.03 -0.05 0.01 -0.04 1.64 1.53 2puiA1 LEU 393 HG -0.01 0.05 0.03 -0.04 1.64 1.67 2puiA1 LEU 393 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 2puiA1 LEU 393 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 2puiA1 LEU 394 H -0.12 0.49 -0.03 -0.55 8.37 8.17 2puiA1 LEU 394 HA -0.12 0.02 0.41 -0.75 4.35 3.89 2puiA1 LEU 394 HB2 -0.31 0.10 0.11 -0.04 1.64 1.49 2puiA1 LEU 394 HB3 -0.24 -0.05 0.02 -0.04 1.64 1.33 2puiA1 LEU 394 HG -0.07 0.11 -0.00 -0.04 1.64 1.63 2puiA1 LEU 394 HD13 -0.11 -0.03 -0.09 -0.04 0.93 0.66 2puiA1 LEU 394 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.71 2puiA1 VAL 395 H -0.23 0.33 -0.37 -0.55 8.24 7.42 2puiA1 VAL 395 HA -0.21 0.15 0.72 -0.75 4.13 4.04 2puiA1 VAL 395 HB -0.17 -0.03 0.10 -0.04 2.12 1.99 2puiA1 VAL 395 HG13 -0.81 0.02 -0.10 -0.04 0.97 0.03 2puiA1 VAL 395 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.76 2puiA1 LYS 396 H -0.09 0.29 -0.37 -0.55 8.42 7.71 2puiA1 LYS 396 HA -0.03 0.02 0.34 -0.75 4.32 3.90 2puiA1 LYS 396 HB2 -0.05 0.27 0.15 -0.04 1.87 2.20 2puiA1 LYS 396 HB3 -0.04 -0.07 0.06 -0.04 1.79 1.70 2puiA1 LYS 396 HG2 -0.01 -0.08 0.05 -0.04 1.46 1.37 2puiA1 LYS 396 HG3 -0.01 0.05 0.04 -0.04 1.46 1.50 2puiA1 LYS 396 HD2 -0.02 0.06 0.05 -0.04 1.69 1.74 2puiA1 LYS 396 HD3 -0.02 -0.04 0.04 -0.04 1.68 1.61 2puiA1 LYS 396 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.90 2puiA1 LYS 396 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91