============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 3 0.840 92.014 60.286 7.928 -99.200 -91.000 PHE 9 1.000 79.085 57.353 9.462 -99.200 -91.000 TYR 39 0.840 64.076 54.293 9.701 -99.200 -91.000 HIS 53 0.900 74.407 22.309 23.203 -99.200 -91.000 PHE 65 1.000 49.925 39.031 20.281 -99.200 -91.000 TYR 88 0.840 79.944 52.722 21.149 -99.200 -91.000 TYR 137 0.840 74.352 45.265 -2.415 -99.200 -91.000 TYR 139 0.840 78.122 49.349 7.226 -99.200 -91.000 PHE 143 1.000 86.466 45.587 -3.484 -99.200 -91.000 TYR 146 0.840 81.549 39.266 -7.294 -99.200 -91.000 HIS 161 0.900 54.331 19.943 14.421 -99.200 -91.000 PHE 171 1.000 60.877 15.238 0.468 -99.200 -91.000 TYR 192 0.840 54.463 27.312 -5.151 -99.200 -91.000 HIS 193 0.900 52.464 29.686 -9.789 -99.200 -91.000 TYR 203 0.840 48.275 13.271 -4.710 -99.200 -91.000 PHE 216 1.000 51.630 23.922 -3.703 -99.200 -91.000 TYR 239 0.840 62.576 26.031 -16.440 -99.200 -91.000 PHE 245 1.000 64.646 17.127 -7.750 -99.200 -91.000 PHE 254 1.000 63.987 11.116 10.346 -99.200 -91.000 TYR 255 0.840 68.644 9.072 17.463 -99.200 -91.000 TYR 259 0.840 67.466 0.802 16.850 -99.200 -91.000 TYR 260 0.840 68.663 8.534 12.806 -99.200 -91.000 TYR 261 0.840 61.432 4.297 15.616 -99.200 -91.000 TYR 275 0.840 65.279 6.865 3.255 -99.200 -91.000 TYR 276 0.840 69.523 10.554 4.954 -99.200 -91.000 TYR 283 0.840 64.352 10.232 -7.077 -99.200 -91.000 PHE 292 1.000 73.477 10.001 9.569 -99.200 -91.000 HIS 293 0.900 71.860 11.978 17.368 -99.200 -91.000 PHE 297 1.000 79.231 17.745 16.747 -99.200 -91.000 PHE 300 1.000 75.056 15.961 10.865 -99.200 -91.000 PHE 317 1.000 78.154 22.144 12.228 -99.200 -91.000 PHE 357 1.000 81.476 31.864 3.359 -99.200 -91.000 TYR 361 0.840 82.589 22.396 7.373 -99.200 -91.000 HIS 367 0.900 63.105 29.900 5.266 -99.200 -91.000 TYR 403 0.840 62.671 33.355 -3.039 -99.200 -91.000 TYR 418 0.840 71.859 31.861 -10.116 -99.200 -91.000 PHE 423 1.000 75.368 23.984 -4.740 -99.200 -91.000 PHE 427 1.000 84.239 34.532 -4.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pa6B1 MET 1 HA -0.17 -0.04 0.22 -0.75 4.52 3.77 2pa6B1 MET 1 HB2 -0.68 0.03 0.03 -0.04 2.15 1.49 2pa6B1 MET 1 HB3 -0.93 -0.12 -0.04 -0.04 2.03 0.90 2pa6B1 MET 1 HG2 -0.01 0.01 0.03 -0.04 2.63 2.61 2pa6B1 MET 1 HG3 -0.10 0.01 0.06 -0.04 2.56 2.48 2pa6B1 MET 1 HE3 -0.09 0.00 0.02 -0.04 2.10 1.99 2pa6B1 LEU 2 H -0.12 0.14 0.11 -0.55 8.37 7.94 2pa6B1 LEU 2 HA -0.08 0.08 0.38 -0.75 4.35 3.98 2pa6B1 LEU 2 HB2 0.01 -0.02 0.12 -0.04 1.64 1.71 2pa6B1 LEU 2 HB3 0.00 0.04 0.04 -0.04 1.64 1.68 2pa6B1 LEU 2 HG -0.03 -0.01 0.10 -0.04 1.64 1.65 2pa6B1 LEU 2 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2pa6B1 LEU 2 HD23 -0.03 0.01 0.02 -0.04 0.89 0.85 2pa6B1 TYR 3 H -0.25 0.06 -0.24 -0.55 8.29 7.30 2pa6B1 TYR 3 HA 0.01 0.13 0.47 -0.75 4.56 4.41 2pa6B1 TYR 3 HB2 0.01 0.05 0.10 -0.04 3.06 3.18 2pa6B1 TYR 3 HB3 0.00 -0.04 0.07 -0.04 2.98 2.98 2pa6B1 TYR 3 HD2 0.00 0.01 -0.17 -0.04 7.15 6.94 2pa6B1 TYR 3 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.77 2pa6B1 ASN 4 H -0.33 0.46 -0.41 -0.55 8.53 7.71 2pa6B1 ASN 4 HA 0.04 0.14 0.68 -0.75 4.76 4.86 2pa6B1 ASN 4 HB2 -0.23 0.22 0.08 -0.04 2.88 2.91 2pa6B1 ASN 4 HB3 -0.10 -0.07 0.05 -0.04 2.79 2.63 2pa6B1 ASN 4 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.95 2pa6B1 ASN 4 HD22 -0.18 0.08 0.00 -0.04 7.74 7.60 2pa6B1 MET 5 H -0.05 0.34 -0.23 -0.55 8.47 7.99 2pa6B1 MET 5 HA -0.03 -0.02 0.48 -0.75 4.52 4.20 2pa6B1 MET 5 HB2 -0.01 0.16 0.17 -0.04 2.15 2.43 2pa6B1 MET 5 HB3 -0.01 -0.09 0.01 -0.04 2.03 1.90 2pa6B1 MET 5 HG2 -0.07 0.06 0.06 -0.04 2.63 2.64 2pa6B1 MET 5 HG3 -0.04 -0.05 0.04 -0.04 2.56 2.47 2pa6B1 MET 5 HE3 -0.04 -0.01 -0.01 -0.04 2.10 1.99 2pa6B1 ASP 6 H 0.06 0.15 0.08 -0.55 8.40 8.14 2pa6B1 ASP 6 HA 0.09 0.10 0.64 -0.75 4.63 4.70 2pa6B1 ASP 6 HB2 0.17 0.26 -0.34 -0.04 2.71 2.76 2pa6B1 ASP 6 HB3 0.40 -0.04 0.06 -0.04 2.70 3.08 2pa6B1 GLU 7 H 0.05 0.25 0.10 -0.55 8.60 8.46 2pa6B1 GLU 7 HA 0.05 0.09 0.42 -0.75 4.29 4.09 2pa6B1 GLU 7 HB2 0.02 0.04 0.11 -0.04 2.09 2.22 2pa6B1 GLU 7 HB3 0.02 0.03 0.08 -0.04 1.99 2.08 2pa6B1 GLU 7 HG2 0.01 0.01 -0.10 -0.04 2.34 2.21 2pa6B1 GLU 7 HG3 0.01 0.01 0.10 -0.04 2.34 2.42 2pa6B1 ARG 8 H 0.04 0.11 -0.37 -0.55 8.46 7.68 2pa6B1 ARG 8 HA -0.07 0.06 0.31 -0.75 4.34 3.89 2pa6B1 ARG 8 HB2 -0.19 0.04 0.00 -0.04 1.90 1.71 2pa6B1 ARG 8 HB3 -0.31 0.04 0.04 -0.04 1.80 1.53 2pa6B1 ARG 8 HG2 -0.07 0.02 0.00 -0.04 1.67 1.58 2pa6B1 ARG 8 HG3 -0.03 -0.07 0.01 -0.04 1.67 1.54 2pa6B1 ARG 8 HD2 -0.04 0.00 0.02 -0.04 3.22 3.16 2pa6B1 ARG 8 HD3 -0.06 0.03 0.01 -0.04 3.22 3.16 2pa6B1 PHE 9 H 0.21 0.43 -0.29 -0.55 8.34 8.14 2pa6B1 PHE 9 HA 0.00 0.15 0.69 -0.75 4.62 4.71 2pa6B1 PHE 9 HB2 0.01 0.15 0.11 -0.04 3.15 3.37 2pa6B1 PHE 9 HB3 0.02 -0.25 0.16 -0.04 3.06 2.94 2pa6B1 PHE 9 HD2 0.00 -0.02 0.01 -0.04 7.28 7.24 2pa6B1 PHE 9 HE2 0.01 0.09 -0.04 -0.04 7.38 7.39 2pa6B1 PHE 9 HZ 0.03 0.08 -0.10 -0.04 7.32 7.28 2pa6B1 GLU 10 H 0.07 0.39 -0.29 -0.55 8.60 8.23 2pa6B1 GLU 10 HA 0.07 0.18 0.21 -0.75 4.29 3.99 2pa6B1 GLU 10 HB2 0.03 0.01 0.12 -0.04 2.09 2.21 2pa6B1 GLU 10 HB3 0.03 0.05 -0.03 -0.04 1.99 2.00 2pa6B1 GLU 10 HG2 0.01 0.12 -0.03 -0.04 2.34 2.40 2pa6B1 GLU 10 HG3 0.05 -0.12 0.09 -0.04 2.34 2.32 2pa6B1 ILE 11 H 0.08 0.50 0.14 -0.55 8.25 8.43 2pa6B1 ILE 11 HA 0.04 0.05 0.56 -0.75 4.18 4.07 2pa6B1 ILE 11 HB 0.08 -0.01 0.26 -0.04 1.89 2.19 2pa6B1 ILE 11 HG12 0.05 -0.04 -0.02 -0.04 1.49 1.43 2pa6B1 ILE 11 HG13 0.10 0.13 0.07 -0.04 1.21 1.47 2pa6B1 ILE 11 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 2pa6B1 ILE 11 HD13 0.07 0.00 -0.07 -0.04 0.88 0.84 2pa6B1 LYS 12 H 0.02 0.56 0.55 -0.55 8.42 9.00 2pa6B1 LYS 12 HA 0.02 0.09 0.68 -0.75 4.32 4.35 2pa6B1 LYS 12 HB2 0.01 -0.06 -0.19 -0.04 1.87 1.59 2pa6B1 LYS 12 HB3 0.02 0.09 -0.14 -0.04 1.79 1.72 2pa6B1 LYS 12 HG2 0.02 -0.02 -0.22 -0.04 1.46 1.19 2pa6B1 LYS 12 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 2pa6B1 LYS 12 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.58 2pa6B1 LYS 12 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 2pa6B1 LYS 12 HE2 0.01 0.13 -0.25 -0.04 2.99 2.84 2pa6B1 LYS 12 HE3 0.01 -0.06 -0.12 -0.04 2.99 2.79 2pa6B1 ASP 13 H 0.03 0.40 0.28 -0.55 8.40 8.55 2pa6B1 ASP 13 HA 0.02 0.14 0.52 -0.75 4.63 4.56 2pa6B1 ASP 13 HB2 0.02 0.07 -0.32 -0.04 2.71 2.44 2pa6B1 ASP 13 HB3 0.03 -0.06 -0.11 -0.04 2.70 2.52 2pa6B1 ILE 14 H 0.02 0.34 0.18 -0.55 8.25 8.24 2pa6B1 ILE 14 HA 0.01 0.34 0.96 -0.75 4.18 4.73 2pa6B1 ILE 14 HB 0.01 -0.00 0.03 -0.04 1.89 1.89 2pa6B1 ILE 14 HG12 0.00 0.05 -0.05 -0.04 1.49 1.46 2pa6B1 ILE 14 HG13 0.01 -0.10 -0.58 -0.04 1.21 0.50 2pa6B1 ILE 14 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.74 2pa6B1 ILE 14 HD13 0.00 0.00 -0.15 -0.04 0.88 0.70 2pa6B1 VAL 15 H 0.01 0.56 0.32 -0.55 8.24 8.57 2pa6B1 VAL 15 HA 0.01 0.17 0.89 -0.75 4.13 4.45 2pa6B1 VAL 15 HB 0.03 -0.06 0.05 -0.04 2.12 2.10 2pa6B1 VAL 15 HG13 0.02 0.01 -0.10 -0.04 0.97 0.85 2pa6B1 VAL 15 HG23 0.03 0.00 -0.22 -0.04 0.95 0.72 2pa6B1 ALA 16 H 0.01 0.23 0.23 -0.55 8.40 8.32 2pa6B1 ALA 16 HA -0.00 0.34 1.21 -0.75 4.34 5.13 2pa6B1 ALA 16 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.48 2pa6B1 ARG 17 H -0.00 0.62 0.45 -0.55 8.46 8.98 2pa6B1 ARG 17 HA 0.00 0.12 0.71 -0.75 4.34 4.42 2pa6B1 ARG 17 HB2 0.01 0.00 0.08 -0.04 1.90 1.96 2pa6B1 ARG 17 HB3 0.01 0.08 -0.17 -0.04 1.80 1.68 2pa6B1 ARG 17 HG2 0.01 0.02 -0.11 -0.04 1.67 1.55 2pa6B1 ARG 17 HG3 0.00 -0.07 -0.34 -0.04 1.67 1.22 2pa6B1 ARG 17 HD2 0.02 -0.04 -0.14 -0.04 3.22 3.02 2pa6B1 ARG 17 HD3 0.02 0.05 -0.13 -0.04 3.22 3.11 2pa6B1 GLU 18 H 0.00 0.19 0.17 -0.55 8.60 8.42 2pa6B1 GLU 18 HA -0.04 0.26 0.98 -0.75 4.29 4.73 2pa6B1 GLU 18 HB2 -0.02 -0.08 -0.00 -0.04 2.09 1.95 2pa6B1 GLU 18 HB3 0.00 0.02 0.19 -0.04 1.99 2.16 2pa6B1 GLU 18 HG2 -0.13 0.17 -0.16 -0.04 2.34 2.18 2pa6B1 GLU 18 HG3 -0.12 -0.04 0.05 -0.04 2.34 2.18 2pa6B1 VAL 19 H -0.05 0.54 0.32 -0.55 8.24 8.49 2pa6B1 VAL 19 HA -0.01 0.19 0.80 -0.75 4.13 4.36 2pa6B1 VAL 19 HB -0.01 -0.03 0.13 -0.04 2.12 2.17 2pa6B1 VAL 19 HG13 0.00 -0.00 -0.20 -0.04 0.97 0.73 2pa6B1 VAL 19 HG23 -0.03 0.00 -0.22 -0.04 0.95 0.66 2pa6B1 ILE 20 H -0.02 0.18 0.12 -0.55 8.25 7.99 2pa6B1 ILE 20 HA -0.12 0.25 0.93 -0.75 4.18 4.49 2pa6B1 ILE 20 HB -0.01 -0.02 -0.20 -0.04 1.89 1.62 2pa6B1 ILE 20 HG12 0.03 -0.07 0.03 -0.04 1.49 1.43 2pa6B1 ILE 20 HG13 0.01 0.01 -0.09 -0.04 1.21 1.09 2pa6B1 ILE 20 HG23 -0.01 -0.01 -0.28 -0.04 0.93 0.59 2pa6B1 ILE 20 HD13 0.05 0.01 -0.05 -0.04 0.88 0.86 2pa6B1 ASP 21 H -0.06 0.72 0.17 -0.55 8.40 8.68 2pa6B1 ASP 21 HA -0.03 0.16 0.78 -0.75 4.63 4.79 2pa6B1 ASP 21 HB2 -0.03 0.13 0.05 -0.04 2.71 2.82 2pa6B1 ASP 21 HB3 -0.04 0.08 -0.08 -0.04 2.70 2.61 2pa6B1 SER 22 H -0.02 0.78 0.33 -0.55 8.46 9.01 2pa6B1 SER 22 HA -0.00 0.09 0.40 -0.75 4.49 4.22 2pa6B1 SER 22 HB2 -0.01 0.04 0.18 -0.04 3.95 4.11 2pa6B1 SER 22 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.92 2pa6B1 ARG 23 H -0.02 -0.06 -0.45 -0.55 8.46 7.38 2pa6B1 ARG 23 HA -0.00 0.29 0.90 -0.75 4.34 4.77 2pa6B1 ARG 23 HB2 -0.02 -0.10 0.03 -0.04 1.90 1.78 2pa6B1 ARG 23 HB3 -0.01 0.07 0.14 -0.04 1.80 1.96 2pa6B1 ARG 23 HG2 -0.02 0.15 -0.07 -0.04 1.67 1.70 2pa6B1 ARG 23 HG3 -0.03 -0.13 -0.08 -0.04 1.67 1.40 2pa6B1 ARG 23 HD2 -0.03 0.04 -0.01 -0.04 3.22 3.19 2pa6B1 ARG 23 HD3 -0.03 0.04 -0.07 -0.04 3.22 3.12 2pa6B1 GLY 24 H 0.00 0.49 -0.14 -0.55 8.43 8.23 2pa6B1 GLY 24 HA2 0.04 0.05 0.26 -0.51 4.01 3.85 2pa6B1 GLY 24 HA3 0.05 0.15 0.53 -0.51 4.01 4.24 2pa6B1 ASN 25 H -0.02 -0.10 -0.22 -0.55 8.53 7.65 2pa6B1 ASN 25 HA -0.05 0.24 0.77 -0.75 4.76 4.96 2pa6B1 ASN 25 HB2 -0.05 -0.14 0.04 -0.04 2.88 2.68 2pa6B1 ASN 25 HB3 -0.07 0.13 0.06 -0.04 2.79 2.88 2pa6B1 ASN 25 HD21 -0.01 0.07 -0.04 -0.04 7.03 7.00 2pa6B1 ASN 25 HD22 -0.02 -0.12 -0.04 -0.04 7.74 7.52 2pa6B1 PRO 26 HA -0.33 0.32 0.62 -0.51 4.44 4.54 2pa6B1 PRO 26 HB2 -0.29 0.11 0.06 -0.04 2.28 2.13 2pa6B1 PRO 26 HB3 -0.46 -0.07 0.12 -0.04 2.02 1.57 2pa6B1 PRO 26 HG2 -0.76 -0.11 -0.16 -0.04 2.03 0.96 2pa6B1 PRO 26 HG3 -2.47 0.05 0.03 -0.04 2.03 -0.40 2pa6B1 PRO 26 HD2 -0.24 0.20 0.15 -0.04 3.68 3.75 2pa6B1 PRO 26 HD3 -0.38 0.18 0.26 -0.04 3.65 3.67 2pa6B1 THR 27 H -0.14 0.65 0.39 -0.55 8.28 8.63 2pa6B1 THR 27 HA -0.08 0.09 0.45 -0.75 4.39 4.09 2pa6B1 THR 27 HB -0.07 0.06 -0.23 -0.04 4.32 4.05 2pa6B1 THR 27 HG23 -0.05 -0.02 -0.38 -0.04 1.22 0.73 2pa6B1 VAL 28 H -0.04 0.16 0.16 -0.55 8.24 7.96 2pa6B1 VAL 28 HA -0.03 0.28 1.04 -0.75 4.13 4.66 2pa6B1 VAL 28 HB -0.03 0.01 0.06 -0.04 2.12 2.12 2pa6B1 VAL 28 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 2pa6B1 VAL 28 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.74 2pa6B1 GLU 29 H -0.02 0.61 0.45 -0.55 8.60 9.09 2pa6B1 GLU 29 HA -0.02 0.29 1.17 -0.75 4.29 4.98 2pa6B1 GLU 29 HB2 -0.01 -0.06 -0.03 -0.04 2.09 1.95 2pa6B1 GLU 29 HB3 -0.00 -0.01 0.06 -0.04 1.99 2.00 2pa6B1 GLU 29 HG2 0.01 -0.01 -0.36 -0.04 2.34 1.94 2pa6B1 GLU 29 HG3 -0.00 0.08 -0.07 -0.04 2.34 2.31 2pa6B1 VAL 30 H -0.02 0.61 0.39 -0.55 8.24 8.67 2pa6B1 VAL 30 HA -0.01 0.32 1.17 -0.75 4.13 4.85 2pa6B1 VAL 30 HB -0.03 0.01 -0.15 -0.04 2.12 1.91 2pa6B1 VAL 30 HG13 -0.03 -0.01 -0.26 -0.04 0.97 0.63 2pa6B1 VAL 30 HG23 -0.02 -0.03 -0.23 -0.04 0.95 0.63 2pa6B1 GLU 31 H -0.01 0.74 0.42 -0.55 8.60 9.20 2pa6B1 GLU 31 HA -0.16 0.22 1.15 -0.75 4.29 4.75 2pa6B1 GLU 31 HB2 0.05 -0.04 0.15 -0.04 2.09 2.21 2pa6B1 GLU 31 HB3 0.10 0.06 -0.04 -0.04 1.99 2.07 2pa6B1 GLU 31 HG2 0.14 0.01 -0.02 -0.04 2.34 2.42 2pa6B1 GLU 31 HG3 0.06 -0.06 -0.15 -0.04 2.34 2.15 2pa6B1 VAL 32 H -0.28 0.83 0.44 -0.55 8.24 8.68 2pa6B1 VAL 32 HA -0.02 0.29 1.07 -0.75 4.13 4.71 2pa6B1 VAL 32 HB -0.10 0.04 -0.09 -0.04 2.12 1.92 2pa6B1 VAL 32 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 2pa6B1 VAL 32 HG23 -0.04 -0.03 -0.29 -0.04 0.95 0.55 2pa6B1 ILE 33 H 0.02 0.53 0.34 -0.55 8.25 8.60 2pa6B1 ILE 33 HA 0.04 0.42 0.96 -0.75 4.18 4.85 2pa6B1 ILE 33 HB 0.19 -0.05 -0.16 -0.04 1.89 1.83 2pa6B1 ILE 33 HG12 0.04 0.15 -0.09 -0.04 1.49 1.56 2pa6B1 ILE 33 HG13 0.12 0.09 -0.30 -0.04 1.21 1.08 2pa6B1 ILE 33 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.85 2pa6B1 ILE 33 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.80 2pa6B1 THR 34 H 0.00 0.49 0.24 -0.55 8.28 8.46 2pa6B1 THR 34 HA 0.01 0.10 0.96 -0.75 4.39 4.71 2pa6B1 THR 34 HB -0.04 0.19 0.14 -0.04 4.32 4.56 2pa6B1 THR 34 HG23 0.01 0.02 -0.14 -0.04 1.22 1.06 2pa6B1 LYS 35 H -0.01 0.62 0.23 -0.55 8.42 8.71 2pa6B1 LYS 35 HA -0.01 0.05 0.48 -0.75 4.32 4.08 2pa6B1 LYS 35 HB2 -0.01 0.17 0.19 -0.04 1.87 2.17 2pa6B1 LYS 35 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 2pa6B1 LYS 35 HG2 0.00 -0.03 0.03 -0.04 1.46 1.43 2pa6B1 LYS 35 HG3 0.01 0.06 -0.05 -0.04 1.46 1.44 2pa6B1 LYS 35 HD2 0.01 0.06 0.06 -0.04 1.69 1.78 2pa6B1 LYS 35 HD3 0.00 -0.06 0.01 -0.04 1.68 1.59 2pa6B1 LYS 35 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 2pa6B1 LYS 35 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2pa6B1 GLY 36 H -0.09 0.48 -0.03 -0.55 8.43 8.24 2pa6B1 GLY 36 HA2 -0.07 0.10 0.55 -0.51 4.01 4.07 2pa6B1 GLY 36 HA3 -0.16 0.02 0.37 -0.51 4.01 3.73 2pa6B1 ASN 37 H -0.04 0.39 -0.78 -0.55 8.53 7.56 2pa6B1 ASN 37 HA -0.00 0.07 0.22 -0.75 4.76 4.29 2pa6B1 ASN 37 HB2 -0.03 0.25 0.07 -0.04 2.88 3.12 2pa6B1 ASN 37 HB3 -0.02 -0.08 0.16 -0.04 2.79 2.81 2pa6B1 ASN 37 HD21 -0.02 -0.03 -0.07 -0.04 7.03 6.87 2pa6B1 ASN 37 HD22 -0.03 0.08 -0.21 -0.04 7.74 7.54 2pa6B1 GLY 38 H -0.06 -0.02 -0.26 -0.55 8.43 7.55 2pa6B1 GLY 38 HA2 -0.01 0.16 0.50 -0.51 4.01 4.15 2pa6B1 GLY 38 HA3 -0.07 0.08 0.21 -0.51 4.01 3.73 2pa6B1 TYR 39 H 0.11 0.20 0.21 -0.55 8.29 8.26 2pa6B1 TYR 39 HA -0.02 0.29 1.12 -0.75 4.56 5.19 2pa6B1 TYR 39 HB2 -0.02 0.04 -0.02 -0.04 3.06 3.02 2pa6B1 TYR 39 HB3 -0.02 -0.01 0.12 -0.04 2.98 3.02 2pa6B1 TYR 39 HD2 -0.01 0.00 -0.12 -0.04 7.15 6.98 2pa6B1 TYR 39 HE2 -0.00 -0.05 -0.11 -0.04 6.85 6.64 2pa6B1 GLY 40 H -0.57 0.75 0.43 -0.55 8.43 8.50 2pa6B1 GLY 40 HA2 -0.26 0.11 0.76 -0.51 4.01 4.10 2pa6B1 GLY 40 HA3 -0.22 0.06 0.29 -0.51 4.01 3.62 2pa6B1 SER 41 H -0.20 0.25 0.21 -0.55 8.46 8.18 2pa6B1 SER 41 HA -0.20 0.35 1.06 -0.75 4.49 4.95 2pa6B1 SER 41 HB2 -0.24 0.04 -0.11 -0.04 3.95 3.59 2pa6B1 SER 41 HB3 -0.03 -0.04 0.04 -0.04 3.93 3.86 2pa6B1 ALA 42 H -0.06 0.66 0.39 -0.55 8.40 8.85 2pa6B1 ALA 42 HA -0.02 0.07 0.83 -0.75 4.34 4.46 2pa6B1 ALA 42 HB3 -0.03 0.04 -0.08 -0.04 1.41 1.30 2pa6B1 ILE 43 H -0.01 0.17 0.21 -0.55 8.25 8.08 2pa6B1 ILE 43 HA -0.02 0.34 1.11 -0.75 4.18 4.86 2pa6B1 ILE 43 HB -0.01 -0.14 0.01 -0.04 1.89 1.71 2pa6B1 ILE 43 HG12 -0.01 0.09 -0.18 -0.04 1.49 1.35 2pa6B1 ILE 43 HG13 -0.00 -0.10 -0.23 -0.04 1.21 0.84 2pa6B1 ILE 43 HG23 -0.02 0.06 -0.18 -0.04 0.93 0.75 2pa6B1 ILE 43 HD13 0.00 -0.01 -0.09 -0.04 0.88 0.74 2pa6B1 VAL 44 H -0.02 0.51 0.26 -0.55 8.24 8.44 2pa6B1 VAL 44 HA -0.01 0.12 0.82 -0.75 4.13 4.30 2pa6B1 VAL 44 HB -0.02 0.06 0.06 -0.04 2.12 2.19 2pa6B1 VAL 44 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 2pa6B1 VAL 44 HG23 -0.02 0.05 0.11 -0.04 0.95 1.04 2pa6B1 PRO 45 HA -0.03 0.09 0.54 -0.51 4.44 4.53 2pa6B1 PRO 45 HB2 -0.03 0.11 0.17 -0.04 2.28 2.49 2pa6B1 PRO 45 HB3 -0.02 -0.08 0.18 -0.04 2.02 2.07 2pa6B1 PRO 45 HG2 -0.01 0.09 -0.06 -0.04 2.03 2.00 2pa6B1 PRO 45 HG3 -0.00 -0.02 0.05 -0.04 2.03 2.02 2pa6B1 PRO 45 HD2 -0.01 0.03 0.19 -0.04 3.68 3.85 2pa6B1 PRO 45 HD3 -0.01 0.14 0.20 -0.04 3.65 3.94 2pa6B1 SER 46 H -0.04 0.58 0.29 -0.55 8.46 8.74 2pa6B1 SER 46 HA -0.04 0.07 0.43 -0.75 4.49 4.20 2pa6B1 SER 46 HB2 -0.03 0.08 0.11 -0.04 3.95 4.07 2pa6B1 SER 46 HB3 -0.04 -0.02 0.18 -0.04 3.93 4.00 2pa6B1 GLY 47 H -0.02 0.10 0.06 -0.55 8.43 8.02 2pa6B1 GLY 47 HA2 -0.01 0.15 0.72 -0.51 4.01 4.36 2pa6B1 GLY 47 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 2pa6B1 ALA 48 H -0.01 0.32 0.20 -0.55 8.40 8.36 2pa6B1 ALA 48 HA -0.01 0.14 0.88 -0.75 4.34 4.60 2pa6B1 ALA 48 HB3 -0.00 0.06 0.05 -0.04 1.41 1.47 2pa6B1 SER 49 H -0.01 0.18 0.17 -0.55 8.46 8.26 2pa6B1 SER 49 HA -0.01 0.25 0.88 -0.75 4.49 4.86 2pa6B1 SER 49 HB2 -0.01 0.07 0.16 -0.04 3.95 4.13 2pa6B1 SER 49 HB3 -0.01 -0.07 -0.03 -0.04 3.93 3.78 2pa6B1 THR 50 H -0.01 0.07 0.01 -0.55 8.28 7.81 2pa6B1 THR 50 HA -0.01 0.24 0.85 -0.75 4.39 4.72 2pa6B1 THR 50 HB -0.01 0.03 0.04 -0.04 4.32 4.34 2pa6B1 THR 50 HG23 -0.00 0.00 -0.15 -0.04 1.22 1.03 2pa6B1 GLY 51 H -0.02 0.37 0.18 -0.55 8.43 8.42 2pa6B1 GLY 51 HA2 -0.04 0.02 0.36 -0.51 4.01 3.84 2pa6B1 GLY 51 HA3 -0.02 0.07 0.43 -0.51 4.01 3.97 2pa6B1 THR 52 H -0.14 0.06 0.18 -0.55 8.28 7.83 2pa6B1 THR 52 HA -0.04 0.31 1.06 -0.75 4.39 4.96 2pa6B1 THR 52 HB -0.12 0.05 0.14 -0.04 4.32 4.34 2pa6B1 THR 52 HG23 -0.08 -0.00 -0.11 -0.04 1.22 0.99 2pa6B1 HIS 53 H -0.02 -0.16 0.13 -0.55 8.41 7.82 2pa6B1 HIS 53 HA 0.02 0.26 0.97 -0.75 4.63 5.13 2pa6B1 HIS 53 HB2 0.03 -0.05 0.02 -0.04 3.26 3.22 2pa6B1 HIS 53 HB3 0.04 0.04 0.03 -0.04 3.20 3.27 2pa6B1 HIS 53 HD2 0.04 0.05 -0.04 -0.04 6.97 6.97 2pa6B1 HIS 53 HE1 0.04 0.01 -0.04 -0.04 7.75 7.71 2pa6B1 GLU 54 H 0.06 -0.18 0.08 -0.55 8.60 8.01 2pa6B1 GLU 54 HA 0.05 0.31 0.93 -0.75 4.29 4.83 2pa6B1 GLU 54 HB2 0.03 0.17 0.23 -0.04 2.09 2.48 2pa6B1 GLU 54 HB3 0.05 -0.11 0.08 -0.04 1.99 1.97 2pa6B1 GLU 54 HG2 0.02 -0.20 -0.07 -0.04 2.34 2.05 2pa6B1 GLU 54 HG3 0.01 0.33 -0.24 -0.04 2.34 2.40 2pa6B1 ALA 55 H 0.02 0.65 0.25 -0.55 8.40 8.77 2pa6B1 ALA 55 HA 0.01 0.05 0.44 -0.75 4.34 4.08 2pa6B1 ALA 55 HB3 0.00 0.00 -0.23 -0.04 1.41 1.15 2pa6B1 LEU 56 H 0.00 0.56 0.20 -0.55 8.37 8.59 2pa6B1 LEU 56 HA -0.00 0.29 0.98 -0.75 4.35 4.86 2pa6B1 LEU 56 HB2 -0.00 -0.09 0.05 -0.04 1.64 1.55 2pa6B1 LEU 56 HB3 -0.00 0.12 -0.04 -0.04 1.64 1.68 2pa6B1 LEU 56 HG 0.00 0.07 -0.08 -0.04 1.64 1.59 2pa6B1 LEU 56 HD13 -0.00 0.05 -0.03 -0.04 0.93 0.90 2pa6B1 LEU 56 HD23 -0.00 -0.05 -0.58 -0.04 0.89 0.22 2pa6B1 GLU 57 H -0.01 0.64 0.29 -0.55 8.60 8.98 2pa6B1 GLU 57 HA -0.01 -0.28 0.58 -0.75 4.29 3.83 2pa6B1 GLU 57 HB2 -0.01 0.02 -0.15 -0.04 2.09 1.91 2pa6B1 GLU 57 HB3 -0.02 0.08 -0.17 -0.04 1.99 1.84 2pa6B1 GLU 57 HG2 -0.02 -0.14 0.02 -0.04 2.34 2.16 2pa6B1 GLU 57 HG3 -0.01 0.08 -0.03 -0.04 2.34 2.33 2pa6B1 LEU 58 H -0.01 -0.02 0.19 -0.55 8.37 7.98 2pa6B1 LEU 58 HA -0.01 0.29 0.88 -0.75 4.35 4.75 2pa6B1 LEU 58 HB2 -0.01 0.05 -0.13 -0.04 1.64 1.51 2pa6B1 LEU 58 HB3 -0.01 -0.16 0.13 -0.04 1.64 1.57 2pa6B1 LEU 58 HG -0.01 -0.13 -0.31 -0.04 1.64 1.15 2pa6B1 LEU 58 HD13 -0.00 0.05 0.01 -0.04 0.93 0.94 2pa6B1 LEU 58 HD23 -0.01 0.02 -0.23 -0.04 0.89 0.63 2pa6B1 ARG 59 H -0.01 0.31 0.17 -0.55 8.46 8.38 2pa6B1 ARG 59 HA -0.02 0.25 0.86 -0.75 4.34 4.68 2pa6B1 ARG 59 HB2 -0.00 0.02 0.09 -0.04 1.90 1.96 2pa6B1 ARG 59 HB3 -0.00 0.11 0.15 -0.04 1.80 2.02 2pa6B1 ARG 59 HG2 -0.02 -0.11 -0.38 -0.04 1.67 1.11 2pa6B1 ARG 59 HG3 -0.01 -0.02 -0.05 -0.04 1.67 1.55 2pa6B1 ARG 59 HD2 -0.03 -0.00 0.05 -0.04 3.22 3.20 2pa6B1 ARG 59 HD3 -0.03 0.11 -0.07 -0.04 3.22 3.19 2pa6B1 ASP 60 H 0.00 0.68 0.15 -0.55 8.40 8.68 2pa6B1 ASP 60 HA 0.01 0.12 0.43 -0.75 4.63 4.43 2pa6B1 ASP 60 HB2 0.03 -0.11 0.00 -0.04 2.71 2.59 2pa6B1 ASP 60 HB3 0.02 0.05 -0.03 -0.04 2.70 2.70 2pa6B1 LYS 61 H 0.01 0.42 -0.00 -0.55 8.42 8.29 2pa6B1 LYS 61 HA 0.02 0.10 0.43 -0.75 4.32 4.12 2pa6B1 LYS 61 HB2 0.01 0.19 -0.01 -0.04 1.87 2.02 2pa6B1 LYS 61 HB3 0.01 -0.04 0.22 -0.04 1.79 1.95 2pa6B1 LYS 61 HG2 0.01 0.00 0.02 -0.04 1.46 1.45 2pa6B1 LYS 61 HG3 0.00 0.02 -0.27 -0.04 1.46 1.18 2pa6B1 LYS 61 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 2pa6B1 LYS 61 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2pa6B1 LYS 61 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 2pa6B1 LYS 61 HE3 0.00 0.08 0.01 -0.04 2.99 3.04 2pa6B1 GLU 62 H 0.03 -0.10 -0.17 -0.55 8.60 7.81 2pa6B1 GLU 62 HA 0.02 0.27 0.77 -0.75 4.29 4.59 2pa6B1 GLU 62 HB2 0.04 -0.10 -0.03 -0.04 2.09 1.96 2pa6B1 GLU 62 HB3 0.02 -0.12 0.12 -0.04 1.99 1.98 2pa6B1 GLU 62 HG2 0.02 0.09 -0.03 -0.04 2.34 2.38 2pa6B1 GLU 62 HG3 0.02 0.18 -0.30 -0.04 2.34 2.20 2pa6B1 LYS 63 H 0.01 0.15 0.13 -0.55 8.42 8.16 2pa6B1 LYS 63 HA 0.01 0.14 0.38 -0.75 4.32 4.09 2pa6B1 LYS 63 HB2 0.00 0.05 0.14 -0.04 1.87 2.03 2pa6B1 LYS 63 HB3 -0.00 -0.06 0.12 -0.04 1.79 1.81 2pa6B1 LYS 63 HG2 -0.01 -0.04 -0.11 -0.04 1.46 1.26 2pa6B1 LYS 63 HG3 -0.00 0.04 0.04 -0.04 1.46 1.51 2pa6B1 LYS 63 HD2 -0.00 0.03 0.02 -0.04 1.69 1.69 2pa6B1 LYS 63 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 2pa6B1 LYS 63 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 2pa6B1 LYS 63 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.90 2pa6B1 ARG 64 H 0.02 0.03 -0.10 -0.55 8.46 7.86 2pa6B1 ARG 64 HA -0.05 0.10 0.41 -0.75 4.34 4.05 2pa6B1 ARG 64 HB2 -0.04 0.05 0.06 -0.04 1.90 1.92 2pa6B1 ARG 64 HB3 -0.01 0.06 0.10 -0.04 1.80 1.91 2pa6B1 ARG 64 HG2 0.06 -0.09 -0.02 -0.04 1.67 1.59 2pa6B1 ARG 64 HG3 0.18 -0.06 -0.17 -0.04 1.67 1.58 2pa6B1 ARG 64 HD2 0.04 0.06 0.01 -0.04 3.22 3.30 2pa6B1 ARG 64 HD3 0.08 -0.03 -0.01 -0.04 3.22 3.21 2pa6B1 PHE 65 H -0.19 0.19 0.18 -0.55 8.34 7.97 2pa6B1 PHE 65 HA -0.00 0.13 0.36 -0.75 4.62 4.35 2pa6B1 PHE 65 HB2 -0.00 -0.06 -0.34 -0.04 3.15 2.70 2pa6B1 PHE 65 HB3 -0.00 0.02 0.16 -0.04 3.06 3.19 2pa6B1 PHE 65 HD2 -0.00 -0.01 -0.00 -0.04 7.28 7.22 2pa6B1 PHE 65 HE2 -0.00 0.07 0.00 -0.04 7.38 7.41 2pa6B1 PHE 65 HZ -0.00 0.03 -0.05 -0.04 7.32 7.25 2pa6B1 GLY 66 H 0.04 0.21 -0.22 -0.55 8.43 7.92 2pa6B1 GLY 66 HA2 0.03 0.09 0.30 -0.51 4.01 3.92 2pa6B1 GLY 66 HA3 0.05 0.04 0.38 -0.51 4.01 3.97 2pa6B1 GLY 67 H 0.07 0.45 -0.41 -0.55 8.43 8.00 2pa6B1 GLY 67 HA2 0.04 -0.02 0.35 -0.51 4.01 3.87 2pa6B1 GLY 67 HA3 0.03 0.12 0.49 -0.51 4.01 4.14 2pa6B1 LYS 68 H 0.09 0.54 -0.37 -0.55 8.42 8.12 2pa6B1 LYS 68 HA 0.00 0.14 0.82 -0.75 4.32 4.53 2pa6B1 LYS 68 HB2 0.02 0.14 0.15 -0.04 1.87 2.14 2pa6B1 LYS 68 HB3 -0.03 -0.06 0.19 -0.04 1.79 1.85 2pa6B1 LYS 68 HG2 0.00 -0.04 -0.07 -0.04 1.46 1.31 2pa6B1 LYS 68 HG3 0.03 0.19 -0.15 -0.04 1.46 1.49 2pa6B1 LYS 68 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 2pa6B1 LYS 68 HD3 -0.01 -0.09 0.02 -0.04 1.68 1.56 2pa6B1 LYS 68 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2pa6B1 LYS 68 HE3 0.01 0.07 0.02 -0.04 2.99 3.06 2pa6B1 GLY 69 H 0.06 0.06 -0.27 -0.55 8.43 7.74 2pa6B1 GLY 69 HA2 -0.11 0.12 0.42 -0.51 4.01 3.93 2pa6B1 GLY 69 HA3 0.05 -0.02 0.28 -0.51 4.01 3.82 2pa6B1 VAL 70 H -0.07 0.17 0.11 -0.55 8.24 7.90 2pa6B1 VAL 70 HA -0.03 0.27 0.90 -0.75 4.13 4.52 2pa6B1 VAL 70 HB -0.04 -0.08 0.13 -0.04 2.12 2.10 2pa6B1 VAL 70 HG13 -0.07 0.10 -0.19 -0.04 0.97 0.78 2pa6B1 VAL 70 HG23 -0.08 -0.03 -0.22 -0.04 0.95 0.58 2pa6B1 LEU 71 H 0.00 0.13 -0.06 -0.55 8.37 7.90 2pa6B1 LEU 71 HA 0.00 0.11 0.41 -0.75 4.35 4.11 2pa6B1 LEU 71 HB2 0.02 0.02 0.03 -0.04 1.64 1.67 2pa6B1 LEU 71 HB3 0.02 0.10 0.03 -0.04 1.64 1.75 2pa6B1 LEU 71 HG 0.04 -0.13 0.06 -0.04 1.64 1.57 2pa6B1 LEU 71 HD13 0.05 0.03 0.01 -0.04 0.93 0.98 2pa6B1 LEU 71 HD23 0.03 0.02 0.02 -0.04 0.89 0.92 2pa6B1 MET 72 H 0.00 0.08 -0.29 -0.55 8.47 7.71 2pa6B1 MET 72 HA 0.00 0.14 0.44 -0.75 4.52 4.35 2pa6B1 MET 72 HB2 -0.00 -0.03 -0.08 -0.04 2.15 1.99 2pa6B1 MET 72 HB3 -0.00 0.13 -0.08 -0.04 2.03 2.05 2pa6B1 MET 72 HG2 0.00 0.06 -0.02 -0.04 2.63 2.63 2pa6B1 MET 72 HG3 0.01 -0.15 -0.04 -0.04 2.56 2.34 2pa6B1 MET 72 HE3 0.00 0.02 -0.03 -0.04 2.10 2.05 2pa6B1 ALA 73 H -0.01 0.07 -0.26 -0.55 8.40 7.66 2pa6B1 ALA 73 HA -0.01 0.26 0.46 -0.75 4.34 4.29 2pa6B1 ALA 73 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 2pa6B1 VAL 74 H -0.01 0.44 -0.27 -0.55 8.24 7.85 2pa6B1 VAL 74 HA -0.01 0.01 0.37 -0.75 4.13 3.74 2pa6B1 VAL 74 HB -0.00 0.05 0.11 -0.04 2.12 2.23 2pa6B1 VAL 74 HG13 0.00 -0.02 -0.28 -0.04 0.97 0.64 2pa6B1 VAL 74 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.69 2pa6B1 GLU 75 H -0.00 0.53 -0.17 -0.55 8.60 8.42 2pa6B1 GLU 75 HA 0.00 0.02 0.46 -0.75 4.29 4.02 2pa6B1 GLU 75 HB2 0.00 0.01 0.14 -0.04 2.09 2.20 2pa6B1 GLU 75 HB3 0.00 0.11 0.18 -0.04 1.99 2.23 2pa6B1 GLU 75 HG2 0.00 -0.02 -0.15 -0.04 2.34 2.13 2pa6B1 GLU 75 HG3 0.00 -0.02 0.05 -0.04 2.34 2.34 2pa6B1 ASN 76 H -0.00 0.56 -0.22 -0.55 8.53 8.33 2pa6B1 ASN 76 HA -0.00 0.02 0.45 -0.75 4.76 4.47 2pa6B1 ASN 76 HB2 -0.01 0.15 0.25 -0.04 2.88 3.23 2pa6B1 ASN 76 HB3 -0.01 -0.09 0.08 -0.04 2.79 2.73 2pa6B1 ASN 76 HD21 -0.00 0.02 -0.01 -0.04 7.03 6.99 2pa6B1 ASN 76 HD22 -0.01 0.33 0.15 -0.04 7.74 8.17 2pa6B1 VAL 77 H -0.01 0.42 -0.26 -0.55 8.24 7.84 2pa6B1 VAL 77 HA -0.01 -0.00 0.51 -0.75 4.13 3.87 2pa6B1 VAL 77 HB -0.01 0.12 0.20 -0.04 2.12 2.39 2pa6B1 VAL 77 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 2pa6B1 VAL 77 HG23 -0.01 0.04 0.03 -0.04 0.95 0.97 2pa6B1 ASN 78 H -0.00 0.54 0.06 -0.55 8.53 8.58 2pa6B1 ASN 78 HA 0.00 0.06 0.43 -0.75 4.76 4.50 2pa6B1 ASN 78 HB2 0.00 0.02 0.17 -0.04 2.88 3.03 2pa6B1 ASN 78 HB3 0.01 0.02 0.09 -0.04 2.79 2.87 2pa6B1 ASN 78 HD21 0.01 0.31 0.18 -0.04 7.03 7.49 2pa6B1 ASN 78 HD22 0.00 -0.04 -0.00 -0.04 7.74 7.66 2pa6B1 SER 79 H 0.00 0.60 -0.09 -0.55 8.46 8.43 2pa6B1 SER 79 HA 0.00 0.23 1.03 -0.75 4.49 5.00 2pa6B1 SER 79 HB2 0.00 0.07 0.05 -0.04 3.95 4.03 2pa6B1 SER 79 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 2pa6B1 ILE 80 H -0.00 0.23 0.00 -0.55 8.25 7.93 2pa6B1 ILE 80 HA -0.00 0.22 0.96 -0.75 4.18 4.61 2pa6B1 ILE 80 HB -0.01 0.12 0.25 -0.04 1.89 2.21 2pa6B1 ILE 80 HG12 -0.00 -0.07 -0.08 -0.04 1.49 1.30 2pa6B1 ILE 80 HG13 -0.00 -0.02 -0.01 -0.04 1.21 1.13 2pa6B1 ILE 80 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.75 2pa6B1 ILE 80 HD13 -0.00 0.04 -0.10 -0.04 0.88 0.78 2pa6B1 ILE 81 H -0.01 0.59 0.29 -0.55 8.25 8.57 2pa6B1 ILE 81 HA -0.02 0.08 0.48 -0.75 4.18 3.97 2pa6B1 ILE 81 HB -0.01 0.03 0.22 -0.04 1.89 2.08 2pa6B1 ILE 81 HG12 -0.02 -0.01 -0.03 -0.04 1.49 1.39 2pa6B1 ILE 81 HG13 -0.01 0.07 -0.02 -0.04 1.21 1.20 2pa6B1 ILE 81 HG23 -0.03 -0.02 -0.18 -0.04 0.93 0.67 2pa6B1 ILE 81 HD13 -0.02 -0.03 -0.17 -0.04 0.88 0.62 2pa6B1 ARG 82 H -0.00 0.58 0.00 -0.55 8.46 8.49 2pa6B1 ARG 82 HA 0.00 -0.08 0.27 -0.75 4.34 3.78 2pa6B1 ARG 82 HB2 0.00 0.02 0.11 -0.04 1.90 1.99 2pa6B1 ARG 82 HB3 0.00 0.16 -0.02 -0.04 1.80 1.90 2pa6B1 ARG 82 HG2 0.01 0.01 -0.22 -0.04 1.67 1.43 2pa6B1 ARG 82 HG3 0.01 -0.14 -0.03 -0.04 1.67 1.47 2pa6B1 ARG 82 HD2 0.01 0.07 0.13 -0.04 3.22 3.38 2pa6B1 ARG 82 HD3 0.01 0.19 0.14 -0.04 3.22 3.52 2pa6B1 PRO 83 HA 0.02 0.03 0.42 -0.51 4.44 4.40 2pa6B1 PRO 83 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 2pa6B1 PRO 83 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 2pa6B1 PRO 83 HG2 0.00 0.16 -0.11 -0.04 2.03 2.04 2pa6B1 PRO 83 HG3 0.00 0.18 -0.02 -0.04 2.03 2.15 2pa6B1 PRO 83 HD2 0.00 -0.08 -0.89 -0.04 3.68 2.66 2pa6B1 PRO 83 HD3 0.01 0.17 -0.16 -0.04 3.65 3.62 2pa6B1 GLU 84 H 0.00 0.41 -0.46 -0.55 8.60 8.00 2pa6B1 GLU 84 HA 0.02 0.09 0.58 -0.75 4.29 4.23 2pa6B1 GLU 84 HB2 -0.02 0.09 0.09 -0.04 2.09 2.21 2pa6B1 GLU 84 HB3 -0.02 -0.09 0.07 -0.04 1.99 1.91 2pa6B1 GLU 84 HG2 -0.00 0.22 0.05 -0.04 2.34 2.56 2pa6B1 GLU 84 HG3 -0.01 -0.06 0.02 -0.04 2.34 2.25 2pa6B1 ILE 85 H 0.01 0.39 -0.12 -0.55 8.25 7.98 2pa6B1 ILE 85 HA 0.05 0.24 1.03 -0.75 4.18 4.75 2pa6B1 ILE 85 HB -0.03 -0.10 0.06 -0.04 1.89 1.77 2pa6B1 ILE 85 HG12 -0.01 0.20 -0.10 -0.04 1.49 1.53 2pa6B1 ILE 85 HG13 0.01 0.01 -0.26 -0.04 1.21 0.93 2pa6B1 ILE 85 HG23 -0.14 -0.00 -0.19 -0.04 0.93 0.55 2pa6B1 ILE 85 HD13 -0.03 -0.04 -0.14 -0.04 0.88 0.63 2pa6B1 LEU 86 H 0.04 0.34 -0.03 -0.55 8.37 8.18 2pa6B1 LEU 86 HA 0.05 -0.03 0.40 -0.75 4.35 4.01 2pa6B1 LEU 86 HB2 0.03 0.06 0.10 -0.04 1.64 1.80 2pa6B1 LEU 86 HB3 0.03 0.02 -0.06 -0.04 1.64 1.59 2pa6B1 LEU 86 HG 0.02 0.08 -0.10 -0.04 1.64 1.60 2pa6B1 LEU 86 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2pa6B1 LEU 86 HD23 0.02 -0.01 -0.18 -0.04 0.89 0.68 2pa6B1 GLY 87 H 0.06 0.59 0.33 -0.55 8.43 8.86 2pa6B1 GLY 87 HA2 0.04 -0.02 0.33 -0.51 4.01 3.86 2pa6B1 GLY 87 HA3 0.04 0.10 0.55 -0.51 4.01 4.19 2pa6B1 TYR 88 H 0.18 0.54 -0.34 -0.55 8.29 8.12 2pa6B1 TYR 88 HA 0.02 0.06 0.45 -0.75 4.56 4.33 2pa6B1 TYR 88 HB2 0.01 0.20 0.06 -0.04 3.06 3.29 2pa6B1 TYR 88 HB3 0.02 -0.07 -0.09 -0.04 2.98 2.80 2pa6B1 TYR 88 HD2 0.01 0.14 -0.07 -0.04 7.15 7.20 2pa6B1 TYR 88 HE2 0.00 -0.02 0.00 -0.04 6.85 6.79 2pa6B1 ASP 89 H -0.33 0.13 0.13 -0.55 8.40 7.78 2pa6B1 ASP 89 HA 0.08 0.09 0.30 -0.75 4.63 4.34 2pa6B1 ASP 89 HB2 -0.10 0.08 0.12 -0.04 2.71 2.77 2pa6B1 ASP 89 HB3 -0.04 -0.05 0.19 -0.04 2.70 2.77 2pa6B1 ALA 90 H 0.17 0.78 0.28 -0.55 8.40 9.09 2pa6B1 ALA 90 HA 0.13 0.04 0.25 -0.75 4.34 4.00 2pa6B1 ALA 90 HB3 0.13 0.02 0.06 -0.04 1.41 1.58 2pa6B1 ARG 91 H 0.07 0.06 -0.42 -0.55 8.46 7.62 2pa6B1 ARG 91 HA 0.16 0.11 0.45 -0.75 4.34 4.31 2pa6B1 ARG 91 HB2 -0.14 -0.01 -0.01 -0.04 1.90 1.70 2pa6B1 ARG 91 HB3 -0.07 0.03 0.03 -0.04 1.80 1.75 2pa6B1 ARG 91 HG2 -0.22 0.06 -0.01 -0.04 1.67 1.46 2pa6B1 ARG 91 HG3 -0.42 -0.08 -0.00 -0.04 1.67 1.13 2pa6B1 ARG 91 HD2 -0.49 0.03 -0.00 -0.04 3.22 2.72 2pa6B1 ARG 91 HD3 -2.01 0.04 -0.01 -0.04 3.22 1.21 2pa6B1 MET 92 H 0.11 0.50 -0.35 -0.55 8.47 8.18 2pa6B1 MET 92 HA 0.06 0.10 0.54 -0.75 4.52 4.46 2pa6B1 MET 92 HB2 0.32 0.14 0.19 -0.04 2.15 2.76 2pa6B1 MET 92 HB3 0.18 -0.12 0.14 -0.04 2.03 2.18 2pa6B1 MET 92 HG2 0.04 -0.02 0.03 -0.04 2.63 2.64 2pa6B1 MET 92 HG3 0.06 0.01 0.05 -0.04 2.56 2.64 2pa6B1 MET 92 HE3 0.02 0.00 -0.01 -0.04 2.10 2.08 2pa6B1 GLN 93 H 0.07 0.60 -0.12 -0.55 8.47 8.48 2pa6B1 GLN 93 HA 0.05 0.09 0.29 -0.75 4.36 4.04 2pa6B1 GLN 93 HB2 0.10 0.19 0.08 -0.04 2.15 2.48 2pa6B1 GLN 93 HB3 0.03 -0.02 0.13 -0.04 2.02 2.12 2pa6B1 GLN 93 HG2 0.05 0.06 -0.03 -0.04 2.40 2.43 2pa6B1 GLN 93 HG3 0.02 -0.17 -0.18 -0.04 2.39 2.02 2pa6B1 GLN 93 HE21 0.02 0.33 0.16 -0.04 6.97 7.44 2pa6B1 GLN 93 HE22 0.01 -0.26 0.04 -0.04 7.69 7.44 2pa6B1 ARG 94 H 0.01 0.23 -0.03 -0.55 8.46 8.12 2pa6B1 ARG 94 HA -0.01 -0.03 0.42 -0.75 4.34 3.97 2pa6B1 ARG 94 HB2 0.00 0.04 0.04 -0.04 1.90 1.95 2pa6B1 ARG 94 HB3 -0.01 0.04 -0.00 -0.04 1.80 1.79 2pa6B1 ARG 94 HG2 -0.01 -0.08 0.03 -0.04 1.67 1.57 2pa6B1 ARG 94 HG3 -0.01 0.02 0.06 -0.04 1.67 1.71 2pa6B1 ARG 94 HD2 -0.02 0.07 -0.00 -0.04 3.22 3.23 2pa6B1 ARG 94 HD3 -0.01 0.05 -0.00 -0.04 3.22 3.21 2pa6B1 GLU 95 H 0.03 0.13 -0.38 -0.55 8.60 7.83 2pa6B1 GLU 95 HA -0.01 0.06 0.42 -0.75 4.29 4.01 2pa6B1 GLU 95 HB2 0.14 0.17 0.11 -0.04 2.09 2.47 2pa6B1 GLU 95 HB3 0.10 0.04 0.01 -0.04 1.99 2.10 2pa6B1 GLU 95 HG2 0.13 0.05 0.02 -0.04 2.34 2.50 2pa6B1 GLU 95 HG3 0.06 0.02 -0.01 -0.04 2.34 2.37 2pa6B1 ILE 96 H -0.06 0.55 -0.08 -0.55 8.25 8.11 2pa6B1 ILE 96 HA -0.31 0.09 0.43 -0.75 4.18 3.63 2pa6B1 ILE 96 HB -0.05 0.05 0.10 -0.04 1.89 1.95 2pa6B1 ILE 96 HG12 -0.35 0.00 -0.05 -0.04 1.49 1.05 2pa6B1 ILE 96 HG13 -0.18 0.05 -0.02 -0.04 1.21 1.02 2pa6B1 ILE 96 HG23 -0.08 -0.02 -0.18 -0.04 0.93 0.61 2pa6B1 ILE 96 HD13 0.08 0.00 -0.23 -0.04 0.88 0.69 2pa6B1 ASP 97 H -0.04 0.64 -0.06 -0.55 8.40 8.39 2pa6B1 ASP 97 HA -0.04 0.03 0.42 -0.75 4.63 4.29 2pa6B1 ASP 97 HB2 -0.02 0.12 0.16 -0.04 2.71 2.92 2pa6B1 ASP 97 HB3 -0.02 -0.07 0.00 -0.04 2.70 2.56 2pa6B1 THR 98 H -0.05 0.54 -0.26 -0.55 8.28 7.97 2pa6B1 THR 98 HA -0.03 -0.02 0.42 -0.75 4.39 4.00 2pa6B1 THR 98 HB -0.03 0.15 0.17 -0.04 4.32 4.56 2pa6B1 THR 98 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 2pa6B1 ILE 99 H -0.09 0.53 -0.17 -0.55 8.25 7.97 2pa6B1 ILE 99 HA -0.06 0.03 0.40 -0.75 4.18 3.80 2pa6B1 ILE 99 HB -0.17 0.10 0.17 -0.04 1.89 1.94 2pa6B1 ILE 99 HG12 -0.08 -0.04 0.04 -0.04 1.49 1.36 2pa6B1 ILE 99 HG13 -0.14 0.16 0.10 -0.04 1.21 1.29 2pa6B1 ILE 99 HG23 -0.09 0.01 -0.16 -0.04 0.93 0.64 2pa6B1 ILE 99 HD13 -0.41 -0.00 -0.05 -0.04 0.88 0.38 2pa6B1 MET 100 H -0.07 0.47 -0.23 -0.55 8.47 8.10 2pa6B1 MET 100 HA -0.04 0.06 0.41 -0.75 4.52 4.20 2pa6B1 MET 100 HB2 -0.04 0.09 0.12 -0.04 2.15 2.28 2pa6B1 MET 100 HB3 -0.03 -0.10 -0.00 -0.04 2.03 1.86 2pa6B1 MET 100 HG2 -0.04 -0.01 -0.02 -0.04 2.63 2.52 2pa6B1 MET 100 HG3 -0.06 0.25 0.04 -0.04 2.56 2.75 2pa6B1 MET 100 HE3 -0.03 -0.02 -0.09 -0.04 2.10 1.92 2pa6B1 ILE 101 H -0.03 0.52 -0.16 -0.55 8.25 8.03 2pa6B1 ILE 101 HA -0.02 -0.05 0.43 -0.75 4.18 3.79 2pa6B1 ILE 101 HB -0.02 0.11 0.19 -0.04 1.89 2.13 2pa6B1 ILE 101 HG12 -0.02 -0.06 -0.00 -0.04 1.49 1.37 2pa6B1 ILE 101 HG13 -0.02 0.18 0.07 -0.04 1.21 1.40 2pa6B1 ILE 101 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.73 2pa6B1 ILE 101 HD13 -0.02 -0.05 -0.11 -0.04 0.88 0.66 2pa6B1 GLU 102 H -0.02 0.66 -0.11 -0.55 8.60 8.59 2pa6B1 GLU 102 HA -0.01 0.02 0.46 -0.75 4.29 4.00 2pa6B1 GLU 102 HB2 -0.02 0.10 0.10 -0.04 2.09 2.22 2pa6B1 GLU 102 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 2pa6B1 GLU 102 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.22 2pa6B1 GLU 102 HG3 -0.02 0.10 0.06 -0.04 2.34 2.44 2pa6B1 LEU 103 H -0.02 0.46 -0.21 -0.55 8.37 8.05 2pa6B1 LEU 103 HA -0.01 0.04 0.39 -0.75 4.35 4.02 2pa6B1 LEU 103 HB2 -0.02 0.11 0.10 -0.04 1.64 1.79 2pa6B1 LEU 103 HB3 -0.02 -0.02 0.13 -0.04 1.64 1.69 2pa6B1 LEU 103 HG -0.01 -0.06 -0.20 -0.04 1.64 1.33 2pa6B1 LEU 103 HD13 -0.01 0.00 0.01 -0.04 0.93 0.90 2pa6B1 LEU 103 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.69 2pa6B1 ASP 104 H -0.02 0.49 -0.19 -0.55 8.40 8.13 2pa6B1 ASP 104 HA -0.01 -0.02 0.44 -0.75 4.63 4.28 2pa6B1 ASP 104 HB2 -0.01 -0.01 0.13 -0.04 2.71 2.77 2pa6B1 ASP 104 HB3 -0.01 0.24 0.22 -0.04 2.70 3.11 2pa6B1 GLY 105 H -0.01 0.52 -0.11 -0.55 8.43 8.28 2pa6B1 GLY 105 HA2 -0.01 0.06 0.31 -0.51 4.01 3.86 2pa6B1 GLY 105 HA3 -0.01 0.14 0.41 -0.51 4.01 4.04 2pa6B1 THR 106 H -0.01 -0.03 -0.33 -0.55 8.28 7.36 2pa6B1 THR 106 HA -0.00 0.34 0.91 -0.75 4.39 4.88 2pa6B1 THR 106 HB 0.00 0.07 0.08 -0.04 4.32 4.43 2pa6B1 THR 106 HG23 -0.00 0.09 -0.11 -0.04 1.22 1.15 2pa6B1 PRO 107 HA -0.00 0.13 0.43 -0.51 4.44 4.48 2pa6B1 PRO 107 HB2 0.01 0.03 -0.00 -0.04 2.28 2.28 2pa6B1 PRO 107 HB3 0.01 0.05 0.10 -0.04 2.02 2.13 2pa6B1 PRO 107 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 2pa6B1 PRO 107 HG3 0.00 0.09 0.06 -0.04 2.03 2.14 2pa6B1 PRO 107 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 2pa6B1 PRO 107 HD3 0.00 0.24 0.27 -0.04 3.65 4.12 2pa6B1 ASN 108 H 0.00 -0.01 -0.34 -0.55 8.53 7.64 2pa6B1 ASN 108 HA 0.01 0.34 0.86 -0.75 4.76 5.21 2pa6B1 ASN 108 HB2 0.01 0.11 0.09 -0.04 2.88 3.05 2pa6B1 ASN 108 HB3 0.02 0.10 -0.25 -0.04 2.79 2.61 2pa6B1 ASN 108 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 2pa6B1 ASN 108 HD22 0.01 0.12 -0.09 -0.04 7.74 7.74 2pa6B1 LYS 109 H -0.00 0.42 -0.24 -0.55 8.42 8.04 2pa6B1 LYS 109 HA -0.01 0.03 0.28 -0.75 4.32 3.87 2pa6B1 LYS 109 HB2 -0.00 0.12 -0.17 -0.04 1.87 1.77 2pa6B1 LYS 109 HB3 -0.01 -0.09 -0.02 -0.04 1.79 1.63 2pa6B1 LYS 109 HG2 -0.01 0.04 -0.03 -0.04 1.46 1.42 2pa6B1 LYS 109 HG3 -0.01 0.06 -0.21 -0.04 1.46 1.27 2pa6B1 LYS 109 HD2 -0.01 0.06 -0.11 -0.04 1.69 1.58 2pa6B1 LYS 109 HD3 -0.01 -0.07 -0.06 -0.04 1.68 1.50 2pa6B1 LYS 109 HE2 -0.01 -0.20 -0.11 -0.04 2.99 2.63 2pa6B1 LYS 109 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.83 2pa6B1 SER 110 H -0.00 -0.00 -0.46 -0.55 8.46 7.45 2pa6B1 SER 110 HA -0.00 0.23 0.46 -0.75 4.49 4.41 2pa6B1 SER 110 HB2 -0.00 0.08 0.07 -0.04 3.95 4.06 2pa6B1 SER 110 HB3 -0.00 0.05 -0.00 -0.04 3.93 3.94 2pa6B1 ARG 111 H -0.00 -0.06 -0.31 -0.55 8.46 7.53 2pa6B1 ARG 111 HA -0.00 0.20 0.64 -0.75 4.34 4.42 2pa6B1 ARG 111 HB2 -0.00 -0.02 0.05 -0.04 1.90 1.88 2pa6B1 ARG 111 HB3 -0.01 -0.05 0.13 -0.04 1.80 1.84 2pa6B1 ARG 111 HG2 -0.00 -0.01 -0.13 -0.04 1.67 1.48 2pa6B1 ARG 111 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.63 2pa6B1 ARG 111 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.14 2pa6B1 ARG 111 HD3 -0.00 0.01 0.05 -0.04 3.22 3.23 2pa6B1 LEU 112 H -0.01 -0.00 -0.01 -0.55 8.37 7.80 2pa6B1 LEU 112 HA -0.01 0.17 0.62 -0.75 4.35 4.38 2pa6B1 LEU 112 HB2 -0.01 -0.01 0.01 -0.04 1.64 1.59 2pa6B1 LEU 112 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.58 2pa6B1 LEU 112 HG -0.01 -0.05 0.02 -0.04 1.64 1.55 2pa6B1 LEU 112 HD13 -0.01 0.02 -0.11 -0.04 0.93 0.79 2pa6B1 LEU 112 HD23 -0.01 0.03 -0.11 -0.04 0.89 0.76 2pa6B1 GLY 113 H -0.01 0.20 -0.18 -0.55 8.43 7.90 2pa6B1 GLY 113 HA2 -0.01 0.26 0.38 -0.51 4.01 4.13 2pa6B1 GLY 113 HA3 -0.01 0.00 0.82 -0.51 4.01 4.31 2pa6B1 ALA 114 H -0.01 0.82 0.21 -0.55 8.40 8.88 2pa6B1 ALA 114 HA -0.01 0.06 0.41 -0.75 4.34 4.04 2pa6B1 ALA 114 HB3 -0.01 0.02 -0.26 -0.04 1.41 1.12 2pa6B1 ASN 115 H -0.01 0.02 -0.19 -0.55 8.53 7.80 2pa6B1 ASN 115 HA -0.02 0.11 0.46 -0.75 4.76 4.56 2pa6B1 ASN 115 HB2 -0.02 -0.02 0.04 -0.04 2.88 2.83 2pa6B1 ASN 115 HB3 -0.02 0.07 0.07 -0.04 2.79 2.87 2pa6B1 ASN 115 HD21 -0.02 0.42 0.17 -0.04 7.03 7.55 2pa6B1 ASN 115 HD22 -0.03 0.00 0.02 -0.04 7.74 7.69 2pa6B1 ALA 116 H -0.02 0.18 -0.24 -0.55 8.40 7.78 2pa6B1 ALA 116 HA -0.02 0.03 0.39 -0.75 4.34 3.99 2pa6B1 ALA 116 HB3 -0.01 0.03 0.06 -0.04 1.41 1.44 2pa6B1 ILE 117 H -0.01 0.50 -0.13 -0.55 8.25 8.06 2pa6B1 ILE 117 HA -0.02 0.04 0.35 -0.75 4.18 3.80 2pa6B1 ILE 117 HB -0.01 0.04 0.11 -0.04 1.89 1.99 2pa6B1 ILE 117 HG12 -0.02 -0.01 -0.05 -0.04 1.49 1.37 2pa6B1 ILE 117 HG13 -0.01 0.07 -0.04 -0.04 1.21 1.18 2pa6B1 ILE 117 HG23 -0.02 0.03 -0.15 -0.04 0.93 0.75 2pa6B1 ILE 117 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.70 2pa6B1 LEU 118 H -0.01 0.60 -0.08 -0.55 8.37 8.32 2pa6B1 LEU 118 HA -0.01 0.05 0.47 -0.75 4.35 4.11 2pa6B1 LEU 118 HB2 -0.01 0.06 0.07 -0.04 1.64 1.72 2pa6B1 LEU 118 HB3 -0.01 0.05 0.07 -0.04 1.64 1.71 2pa6B1 LEU 118 HG -0.01 -0.04 -0.38 -0.04 1.64 1.17 2pa6B1 LEU 118 HD13 -0.00 -0.04 -0.24 -0.04 0.93 0.60 2pa6B1 LEU 118 HD23 -0.01 -0.02 -0.20 -0.04 0.89 0.62 2pa6B1 ALA 119 H -0.02 0.46 -0.32 -0.55 8.40 7.98 2pa6B1 ALA 119 HA -0.02 -0.05 0.26 -0.75 4.34 3.77 2pa6B1 ALA 119 HB3 -0.02 0.05 -0.01 -0.04 1.41 1.38 2pa6B1 VAL 120 H -0.02 0.46 -0.27 -0.55 8.24 7.86 2pa6B1 VAL 120 HA -0.02 0.02 0.34 -0.75 4.13 3.71 2pa6B1 VAL 120 HB -0.02 0.13 0.08 -0.04 2.12 2.27 2pa6B1 VAL 120 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.71 2pa6B1 VAL 120 HG23 -0.02 0.05 -0.02 -0.04 0.95 0.91 2pa6B1 SER 121 H -0.02 0.59 -0.10 -0.55 8.46 8.38 2pa6B1 SER 121 HA -0.01 0.03 0.35 -0.75 4.49 4.10 2pa6B1 SER 121 HB2 -0.01 0.21 0.20 -0.04 3.95 4.30 2pa6B1 SER 121 HB3 -0.01 0.10 0.21 -0.04 3.93 4.19 2pa6B1 LEU 122 H -0.01 0.69 -0.20 -0.55 8.37 8.30 2pa6B1 LEU 122 HA 0.01 0.01 0.43 -0.75 4.35 4.04 2pa6B1 LEU 122 HB2 -0.01 0.11 0.04 -0.04 1.64 1.73 2pa6B1 LEU 122 HB3 -0.01 -0.07 -0.04 -0.04 1.64 1.48 2pa6B1 LEU 122 HG -0.00 0.20 -0.03 -0.04 1.64 1.77 2pa6B1 LEU 122 HD13 -0.00 -0.03 -0.12 -0.04 0.93 0.73 2pa6B1 LEU 122 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.75 2pa6B1 ALA 123 H -0.03 0.60 -0.13 -0.55 8.40 8.29 2pa6B1 ALA 123 HA -0.08 -0.06 0.20 -0.75 4.34 3.65 2pa6B1 ALA 123 HB3 -0.08 0.04 -0.09 -0.04 1.41 1.24 2pa6B1 VAL 124 H -0.02 0.63 -0.29 -0.55 8.24 8.01 2pa6B1 VAL 124 HA -0.02 0.02 0.36 -0.75 4.13 3.74 2pa6B1 VAL 124 HB 0.01 0.09 0.08 -0.04 2.12 2.26 2pa6B1 VAL 124 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 2pa6B1 VAL 124 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.88 2pa6B1 ALA 125 H 0.02 0.38 -0.17 -0.55 8.40 8.08 2pa6B1 ALA 125 HA 0.09 0.08 0.40 -0.75 4.34 4.15 2pa6B1 ALA 125 HB3 0.11 0.02 0.09 -0.04 1.41 1.60 2pa6B1 LYS 126 H -0.04 0.46 -0.21 -0.55 8.42 8.08 2pa6B1 LYS 126 HA -0.07 0.00 0.43 -0.75 4.32 3.93 2pa6B1 LYS 126 HB2 -0.10 0.05 0.15 -0.04 1.87 1.94 2pa6B1 LYS 126 HB3 -0.07 0.01 0.13 -0.04 1.79 1.82 2pa6B1 LYS 126 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.39 2pa6B1 LYS 126 HG3 -0.02 0.26 0.05 -0.04 1.46 1.72 2pa6B1 LYS 126 HD2 -0.06 0.02 -0.06 -0.04 1.69 1.55 2pa6B1 LYS 126 HD3 -0.03 -0.02 0.10 -0.04 1.68 1.69 2pa6B1 LYS 126 HE2 0.01 -0.07 0.04 -0.04 2.99 2.92 2pa6B1 LYS 126 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 2pa6B1 ALA 127 H -0.09 0.51 -0.25 -0.55 8.40 8.03 2pa6B1 ALA 127 HA -0.08 0.05 -0.09 -0.75 4.34 3.46 2pa6B1 ALA 127 HB3 -0.06 0.04 -0.08 -0.04 1.41 1.27 2pa6B1 ALA 128 H -0.10 0.56 -0.24 -0.55 8.40 8.07 2pa6B1 ALA 128 HA 0.09 -0.02 0.36 -0.75 4.34 4.02 2pa6B1 ALA 128 HB3 -0.13 0.04 -0.05 -0.04 1.41 1.23 2pa6B1 ALA 129 H -0.50 0.59 -0.11 -0.55 8.40 7.84 2pa6B1 ALA 129 HA -0.46 0.02 0.38 -0.75 4.34 3.53 2pa6B1 ALA 129 HB3 -0.23 0.06 0.08 -0.04 1.41 1.28 2pa6B1 ALA 130 H -0.12 0.58 -0.21 -0.55 8.40 8.10 2pa6B1 ALA 130 HA -0.04 0.00 0.41 -0.75 4.34 3.96 2pa6B1 ALA 130 HB3 -0.02 0.00 0.13 -0.04 1.41 1.48 2pa6B1 THR 131 H -0.09 0.45 -0.32 -0.55 8.28 7.77 2pa6B1 THR 131 HA -0.16 0.06 0.42 -0.75 4.39 3.95 2pa6B1 THR 131 HB -0.24 0.10 0.12 -0.04 4.32 4.25 2pa6B1 THR 131 HG23 -0.93 -0.02 -0.20 -0.04 1.22 0.02 2pa6B1 ALA 132 H 0.06 0.47 -0.14 -0.55 8.40 8.25 2pa6B1 ALA 132 HA 0.21 0.04 0.47 -0.75 4.34 4.31 2pa6B1 ALA 132 HB3 0.25 -0.02 0.06 -0.04 1.41 1.65 2pa6B1 LYS 133 H -0.00 0.24 -0.48 -0.55 8.42 7.63 2pa6B1 LYS 133 HA -0.00 -0.00 0.25 -0.75 4.32 3.81 2pa6B1 LYS 133 HB2 0.01 0.04 -0.40 -0.04 1.87 1.47 2pa6B1 LYS 133 HB3 0.02 0.05 0.30 -0.04 1.79 2.13 2pa6B1 LYS 133 HG2 0.01 -0.05 0.04 -0.04 1.46 1.41 2pa6B1 LYS 133 HG3 0.01 -0.07 0.09 -0.04 1.46 1.45 2pa6B1 LYS 133 HD2 -0.01 0.05 0.06 -0.04 1.69 1.75 2pa6B1 LYS 133 HD3 -0.01 0.07 0.01 -0.04 1.68 1.70 2pa6B1 LYS 133 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.93 2pa6B1 LYS 133 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 2pa6B1 ILE 134 H 0.02 0.44 -0.03 -0.55 8.25 8.12 2pa6B1 ILE 134 HA 0.02 0.22 0.78 -0.75 4.18 4.44 2pa6B1 ILE 134 HB 0.13 -0.07 -0.01 -0.04 1.89 1.89 2pa6B1 ILE 134 HG12 0.10 0.11 -0.44 -0.04 1.49 1.22 2pa6B1 ILE 134 HG13 0.13 -0.05 -0.12 -0.04 1.21 1.13 2pa6B1 ILE 134 HG23 0.07 0.03 -0.27 -0.04 0.93 0.72 2pa6B1 ILE 134 HD13 0.06 0.03 -0.04 -0.04 0.88 0.89 2pa6B1 PRO 135 HA -0.13 0.03 0.41 -0.51 4.44 4.24 2pa6B1 PRO 135 HB2 -0.84 -0.07 0.05 -0.04 2.28 1.38 2pa6B1 PRO 135 HB3 -0.45 0.01 0.08 -0.04 2.02 1.62 2pa6B1 PRO 135 HG2 -0.05 0.13 0.06 -0.04 2.03 2.13 2pa6B1 PRO 135 HG3 -0.04 0.07 0.04 -0.04 2.03 2.06 2pa6B1 PRO 135 HD2 -0.06 0.10 0.16 -0.04 3.68 3.84 2pa6B1 PRO 135 HD3 -0.02 0.28 0.15 -0.04 3.65 4.03 2pa6B1 LEU 136 H -0.08 0.15 0.17 -0.55 8.37 8.06 2pa6B1 LEU 136 HA 0.03 0.13 0.35 -0.75 4.35 4.10 2pa6B1 LEU 136 HB2 0.02 0.08 0.17 -0.04 1.64 1.86 2pa6B1 LEU 136 HB3 0.08 -0.06 0.14 -0.04 1.64 1.75 2pa6B1 LEU 136 HG 0.10 -0.01 -0.25 -0.04 1.64 1.45 2pa6B1 LEU 136 HD13 0.07 0.01 -0.03 -0.04 0.93 0.94 2pa6B1 LEU 136 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 2pa6B1 TYR 137 H -0.12 0.10 -0.14 -0.55 8.29 7.59 2pa6B1 TYR 137 HA 0.06 0.04 0.39 -0.75 4.56 4.31 2pa6B1 TYR 137 HB2 0.05 0.09 -0.08 -0.04 3.06 3.08 2pa6B1 TYR 137 HB3 0.05 -0.06 0.13 -0.04 2.98 3.06 2pa6B1 TYR 137 HD2 0.06 0.02 -0.12 -0.04 7.15 7.07 2pa6B1 TYR 137 HE2 0.06 0.08 -0.01 -0.04 6.85 6.94 2pa6B1 LYS 138 H -0.52 0.15 -0.39 -0.55 8.42 7.10 2pa6B1 LYS 138 HA 0.08 0.33 0.41 -0.75 4.32 4.38 2pa6B1 LYS 138 HB2 -0.13 0.11 -0.01 -0.04 1.87 1.80 2pa6B1 LYS 138 HB3 0.03 -0.04 -0.13 -0.04 1.79 1.61 2pa6B1 LYS 138 HG2 -0.33 -0.13 -0.01 -0.04 1.46 0.94 2pa6B1 LYS 138 HG3 -0.02 -0.00 0.03 -0.04 1.46 1.42 2pa6B1 LYS 138 HD2 0.15 -0.08 0.05 -0.04 1.69 1.77 2pa6B1 LYS 138 HD3 0.24 0.04 0.01 -0.04 1.68 1.93 2pa6B1 LYS 138 HE2 0.24 0.21 0.15 -0.04 2.99 3.54 2pa6B1 LYS 138 HE3 0.35 -0.04 0.06 -0.04 2.99 3.32 2pa6B1 TYR 139 H 0.08 0.44 -0.20 -0.55 8.29 8.06 2pa6B1 TYR 139 HA 0.01 0.06 0.46 -0.75 4.56 4.34 2pa6B1 TYR 139 HB2 -0.01 0.03 -0.04 -0.04 3.06 3.01 2pa6B1 TYR 139 HB3 -0.01 0.04 0.08 -0.04 2.98 3.04 2pa6B1 TYR 139 HD2 0.02 0.00 -0.13 -0.04 7.15 7.01 2pa6B1 TYR 139 HE2 0.01 -0.06 -0.03 -0.04 6.85 6.73 2pa6B1 LEU 140 H 0.10 0.47 -0.16 -0.55 8.37 8.23 2pa6B1 LEU 140 HA -0.08 0.01 0.49 -0.75 4.35 4.02 2pa6B1 LEU 140 HB2 0.09 0.07 0.11 -0.04 1.64 1.86 2pa6B1 LEU 140 HB3 0.05 -0.07 -0.04 -0.04 1.64 1.55 2pa6B1 LEU 140 HG 0.19 0.18 -0.02 -0.04 1.64 1.95 2pa6B1 LEU 140 HD13 0.10 -0.05 -0.17 -0.04 0.93 0.76 2pa6B1 LEU 140 HD23 0.13 -0.03 -0.06 -0.04 0.89 0.90 2pa6B1 GLY 141 H 0.04 0.52 -0.05 -0.55 8.43 8.39 2pa6B1 GLY 141 HA2 -0.01 0.11 0.83 -0.51 4.01 4.42 2pa6B1 GLY 141 HA3 0.02 0.23 0.37 -0.51 4.01 4.12 2pa6B1 GLY 142 H -0.03 0.30 -0.24 -0.55 8.43 7.92 2pa6B1 GLY 142 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 2pa6B1 GLY 142 HA3 -0.04 0.08 0.67 -0.51 4.01 4.21 2pa6B1 PHE 143 H 0.23 0.10 0.14 -0.55 8.34 8.25 2pa6B1 PHE 143 HA 0.06 0.07 0.38 -0.75 4.62 4.38 2pa6B1 PHE 143 HB2 0.04 0.02 0.10 -0.04 3.15 3.27 2pa6B1 PHE 143 HB3 0.03 -0.02 0.15 -0.04 3.06 3.18 2pa6B1 PHE 143 HD2 0.03 -0.00 -0.11 -0.04 7.28 7.15 2pa6B1 PHE 143 HE2 0.01 0.00 -0.04 -0.04 7.38 7.32 2pa6B1 PHE 143 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 2pa6B1 ASN 144 H -0.91 0.07 -0.31 -0.55 8.53 6.83 2pa6B1 ASN 144 HA -0.16 0.13 0.51 -0.75 4.76 4.49 2pa6B1 ASN 144 HB2 -1.37 -0.09 0.06 -0.04 2.88 1.44 2pa6B1 ASN 144 HB3 -0.30 0.08 0.14 -0.04 2.79 2.66 2pa6B1 ASN 144 HD21 0.35 -0.02 0.00 -0.04 7.03 7.32 2pa6B1 ASN 144 HD22 0.10 0.04 0.05 -0.04 7.74 7.89 2pa6B1 SER 145 H 0.13 0.44 -0.50 -0.55 8.46 7.97 2pa6B1 SER 145 HA 0.07 0.17 0.77 -0.75 4.49 4.75 2pa6B1 SER 145 HB2 0.28 -0.10 -0.09 -0.04 3.95 4.00 2pa6B1 SER 145 HB3 0.17 -0.07 -0.25 -0.04 3.93 3.74 2pa6B1 TYR 146 H -0.20 0.05 0.13 -0.55 8.29 7.71 2pa6B1 TYR 146 HA -0.04 0.11 0.65 -0.75 4.56 4.53 2pa6B1 TYR 146 HB2 -0.00 0.04 0.17 -0.04 3.06 3.22 2pa6B1 TYR 146 HB3 0.04 0.11 -0.30 -0.04 2.98 2.79 2pa6B1 TYR 146 HD2 -0.02 -0.10 -0.39 -0.04 7.15 6.60 2pa6B1 TYR 146 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.72 2pa6B1 VAL 147 H -0.43 0.08 0.20 -0.55 8.24 7.53 2pa6B1 VAL 147 HA -0.30 0.26 0.96 -0.75 4.13 4.29 2pa6B1 VAL 147 HB -0.34 -0.08 0.19 -0.04 2.12 1.85 2pa6B1 VAL 147 HG13 -0.25 0.01 -0.20 -0.04 0.97 0.49 2pa6B1 VAL 147 HG23 -1.01 0.02 0.01 -0.04 0.95 -0.07 2pa6B1 MET 148 H -0.05 0.64 0.33 -0.55 8.47 8.84 2pa6B1 MET 148 HA -0.02 0.09 0.55 -0.75 4.52 4.38 2pa6B1 MET 148 HB2 0.20 -0.09 0.05 -0.04 2.15 2.27 2pa6B1 MET 148 HB3 0.11 -0.03 0.01 -0.04 2.03 2.08 2pa6B1 MET 148 HG2 0.02 0.10 -0.07 -0.04 2.63 2.65 2pa6B1 MET 148 HG3 0.03 -0.15 -0.03 -0.04 2.56 2.37 2pa6B1 MET 148 HE3 -0.03 -0.02 -0.00 -0.04 2.10 2.01 2pa6B1 PRO 149 HA -0.06 0.16 0.26 -0.51 4.44 4.29 2pa6B1 PRO 149 HB2 0.02 -0.01 -0.47 -0.04 2.28 1.78 2pa6B1 PRO 149 HB3 0.01 0.01 -0.23 -0.04 2.02 1.76 2pa6B1 PRO 149 HG2 0.06 -0.01 -0.13 -0.04 2.03 1.91 2pa6B1 PRO 149 HG3 0.02 0.01 -0.10 -0.04 2.03 1.91 2pa6B1 PRO 149 HD2 0.03 0.01 0.13 -0.04 3.68 3.82 2pa6B1 PRO 149 HD3 -0.01 0.24 0.08 -0.04 3.65 3.92 2pa6B1 VAL 150 H -0.07 0.79 0.08 -0.55 8.24 8.49 2pa6B1 VAL 150 HA 0.10 0.08 0.55 -0.75 4.13 4.11 2pa6B1 VAL 150 HB -0.11 0.04 0.17 -0.04 2.12 2.18 2pa6B1 VAL 150 HG13 -0.07 -0.00 -0.30 -0.04 0.97 0.56 2pa6B1 VAL 150 HG23 -0.30 0.07 0.01 -0.04 0.95 0.70 2pa6B1 PRO 151 HA 0.04 0.22 0.75 -0.51 4.44 4.94 2pa6B1 PRO 151 HB2 0.13 0.02 -0.14 -0.04 2.28 2.25 2pa6B1 PRO 151 HB3 0.23 -0.02 -0.06 -0.04 2.02 2.14 2pa6B1 PRO 151 HG2 -0.01 0.03 0.10 -0.04 2.03 2.10 2pa6B1 PRO 151 HG3 -0.03 -0.01 -0.05 -0.04 2.03 1.91 2pa6B1 PRO 151 HD2 0.15 0.07 0.20 -0.04 3.68 4.06 2pa6B1 PRO 151 HD3 0.17 0.28 0.16 -0.04 3.65 4.22 2pa6B1 MET 152 H -0.01 0.61 0.35 -0.55 8.47 8.87 2pa6B1 MET 152 HA -0.03 0.21 0.64 -0.75 4.52 4.58 2pa6B1 MET 152 HB2 -0.04 -0.12 0.16 -0.04 2.15 2.10 2pa6B1 MET 152 HB3 -0.03 -0.07 -0.15 -0.04 2.03 1.73 2pa6B1 MET 152 HG2 -0.13 0.06 -0.21 -0.04 2.63 2.31 2pa6B1 MET 152 HG3 -0.08 0.12 -0.14 -0.04 2.56 2.42 2pa6B1 MET 152 HE3 -0.09 0.02 -0.22 -0.04 2.10 1.76 2pa6B1 MET 153 H 0.01 0.71 0.18 -0.55 8.47 8.83 2pa6B1 MET 153 HA 0.04 0.16 0.79 -0.75 4.52 4.76 2pa6B1 MET 153 HB2 0.01 -0.03 0.19 -0.04 2.15 2.28 2pa6B1 MET 153 HB3 -0.01 -0.01 -0.06 -0.04 2.03 1.91 2pa6B1 MET 153 HG2 0.02 0.15 -0.17 -0.04 2.63 2.58 2pa6B1 MET 153 HG3 -0.03 0.06 -0.23 -0.04 2.56 2.32 2pa6B1 MET 153 HE3 -0.51 0.01 -0.06 -0.04 2.10 1.50 2pa6B1 ASN 154 H 0.04 0.12 -0.12 -0.55 8.53 8.02 2pa6B1 ASN 154 HA 0.06 0.11 0.29 -0.75 4.76 4.47 2pa6B1 ASN 154 HB2 0.07 -0.02 -0.06 -0.04 2.88 2.83 2pa6B1 ASN 154 HB3 0.08 -0.04 0.10 -0.04 2.79 2.89 2pa6B1 ASN 154 HD21 0.06 0.09 -0.08 -0.04 7.03 7.07 2pa6B1 ASN 154 HD22 0.07 -0.04 -0.07 -0.04 7.74 7.66 2pa6B1 VAL 155 H 0.09 0.44 0.40 -0.55 8.24 8.63 2pa6B1 VAL 155 HA 0.09 0.12 0.81 -0.75 4.13 4.40 2pa6B1 VAL 155 HB 0.23 0.01 0.11 -0.04 2.12 2.42 2pa6B1 VAL 155 HG13 0.16 0.02 -0.11 -0.04 0.97 1.01 2pa6B1 VAL 155 HG23 0.10 0.03 0.02 -0.04 0.95 1.07 2pa6B1 ILE 156 H 0.13 0.34 0.14 -0.55 8.25 8.31 2pa6B1 ILE 156 HA 0.10 0.33 0.94 -0.75 4.18 4.80 2pa6B1 ILE 156 HB 0.06 -0.09 0.12 -0.04 1.89 1.94 2pa6B1 ILE 156 HG12 0.06 0.12 -0.02 -0.04 1.49 1.61 2pa6B1 ILE 156 HG13 0.05 -0.08 -0.33 -0.04 1.21 0.81 2pa6B1 ILE 156 HG23 -0.13 0.00 -0.15 -0.04 0.93 0.61 2pa6B1 ILE 156 HD13 -0.13 -0.01 -0.05 -0.04 0.88 0.65 2pa6B1 ASN 157 H 0.09 0.82 0.23 -0.55 8.53 9.12 2pa6B1 ASN 157 HA 0.14 0.13 0.83 -0.75 4.76 5.10 2pa6B1 ASN 157 HB2 0.07 0.07 -0.02 -0.04 2.88 2.96 2pa6B1 ASN 157 HB3 0.08 0.02 0.06 -0.04 2.79 2.90 2pa6B1 ASN 157 HD21 0.05 -0.04 -0.22 -0.04 7.03 6.78 2pa6B1 ASN 157 HD22 0.08 0.07 -0.25 -0.04 7.74 7.60 2pa6B1 GLY 158 H 0.13 0.61 0.33 -0.55 8.43 8.96 2pa6B1 GLY 158 HA2 0.10 0.04 0.67 -0.51 4.01 4.31 2pa6B1 GLY 158 HA3 0.20 0.21 0.21 -0.51 4.01 4.12 2pa6B1 GLY 159 H 0.09 0.73 -0.01 -0.55 8.43 8.68 2pa6B1 GLY 159 HA2 0.09 0.13 0.30 -0.51 4.01 4.02 2pa6B1 GLY 159 HA3 0.07 0.08 0.80 -0.51 4.01 4.44 2pa6B1 LYS 160 H -0.03 0.15 0.14 -0.55 8.42 8.12 2pa6B1 LYS 160 HA -0.04 0.16 0.35 -0.75 4.32 4.04 2pa6B1 LYS 160 HB2 -0.37 -0.04 0.07 -0.04 1.87 1.50 2pa6B1 LYS 160 HB3 -0.18 0.04 0.12 -0.04 1.79 1.73 2pa6B1 LYS 160 HG2 -0.02 0.04 0.06 -0.04 1.46 1.50 2pa6B1 LYS 160 HG3 -0.02 -0.05 0.12 -0.04 1.46 1.47 2pa6B1 LYS 160 HD2 -0.09 -0.04 0.07 -0.04 1.69 1.59 2pa6B1 LYS 160 HD3 -0.06 -0.00 0.05 -0.04 1.68 1.63 2pa6B1 LYS 160 HE2 0.04 0.21 0.13 -0.04 2.99 3.33 2pa6B1 LYS 160 HE3 0.00 -0.02 0.09 -0.04 2.99 3.02 2pa6B1 HIS 161 H -0.00 0.01 -0.48 -0.55 8.41 7.40 2pa6B1 HIS 161 HA 0.02 0.28 0.91 -0.75 4.63 5.08 2pa6B1 HIS 161 HB2 0.02 -0.04 -0.02 -0.04 3.26 3.18 2pa6B1 HIS 161 HB3 0.02 0.02 0.09 -0.04 3.20 3.28 2pa6B1 HIS 161 HD2 0.01 0.12 -0.06 -0.04 6.97 7.01 2pa6B1 HIS 161 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 2pa6B1 ALA 162 H 0.07 0.39 -0.32 -0.55 8.40 8.00 2pa6B1 ALA 162 HA 0.07 0.01 0.36 -0.75 4.34 4.03 2pa6B1 ALA 162 HB3 0.06 0.10 -0.25 -0.04 1.41 1.28 2pa6B1 GLY 163 H 0.04 0.18 -0.28 -0.55 8.43 7.83 2pa6B1 GLY 163 HA2 0.03 -0.00 0.22 -0.51 4.01 3.75 2pa6B1 GLY 163 HA3 0.02 0.23 0.80 -0.51 4.01 4.55 2pa6B1 ASN 164 H 0.01 0.01 -0.25 -0.55 8.53 7.75 2pa6B1 ASN 164 HA -0.03 0.23 0.77 -0.75 4.76 4.98 2pa6B1 ASN 164 HB2 -0.06 -0.10 0.30 -0.04 2.88 2.99 2pa6B1 ASN 164 HB3 -0.06 0.24 -0.07 -0.04 2.79 2.86 2pa6B1 ASN 164 HD21 0.00 0.46 0.15 -0.04 7.03 7.61 2pa6B1 ASN 164 HD22 -0.05 0.34 -0.07 -0.04 7.74 7.91 2pa6B1 ASP 165 H -0.03 0.43 0.19 -0.55 8.40 8.44 2pa6B1 ASP 165 HA -0.00 0.22 0.80 -0.75 4.63 4.89 2pa6B1 ASP 165 HB2 -0.02 0.08 0.13 -0.04 2.71 2.86 2pa6B1 ASP 165 HB3 -0.01 -0.08 0.22 -0.04 2.70 2.79 2pa6B1 LEU 166 H 0.01 0.11 -0.21 -0.55 8.37 7.73 2pa6B1 LEU 166 HA 0.03 0.00 0.36 -0.75 4.35 3.98 2pa6B1 LEU 166 HB2 0.08 0.05 0.09 -0.04 1.64 1.82 2pa6B1 LEU 166 HB3 0.19 -0.03 -0.13 -0.04 1.64 1.63 2pa6B1 LEU 166 HG -0.06 0.07 -0.18 -0.04 1.64 1.43 2pa6B1 LEU 166 HD13 -0.15 0.08 -0.15 -0.04 0.93 0.67 2pa6B1 LEU 166 HD23 -0.11 -0.04 -0.41 -0.04 0.89 0.29 2pa6B1 ASP 167 H 0.03 0.03 0.16 -0.55 8.40 8.07 2pa6B1 ASP 167 HA 0.01 0.16 0.55 -0.75 4.63 4.60 2pa6B1 ASP 167 HB2 -0.23 -0.11 0.16 -0.04 2.71 2.48 2pa6B1 ASP 167 HB3 -0.53 0.09 0.08 -0.04 2.70 2.30 2pa6B1 LEU 168 H 0.13 -0.06 -0.03 -0.55 8.37 7.87 2pa6B1 LEU 168 HA 0.18 0.19 0.50 -0.75 4.35 4.47 2pa6B1 LEU 168 HB2 -0.07 -0.01 -0.10 -0.04 1.64 1.42 2pa6B1 LEU 168 HB3 -0.22 0.02 -0.09 -0.04 1.64 1.30 2pa6B1 LEU 168 HG 0.19 -0.10 0.01 -0.04 1.64 1.71 2pa6B1 LEU 168 HD13 0.07 0.01 -0.08 -0.04 0.93 0.89 2pa6B1 LEU 168 HD23 0.12 -0.01 -0.09 -0.04 0.89 0.86 2pa6B1 GLN 169 H 0.05 0.24 0.16 -0.55 8.47 8.38 2pa6B1 GLN 169 HA 0.08 0.14 0.15 -0.75 4.36 3.98 2pa6B1 GLN 169 HB2 0.06 0.04 -0.03 -0.04 2.15 2.18 2pa6B1 GLN 169 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 2pa6B1 GLN 169 HG2 0.04 -0.03 -0.17 -0.04 2.40 2.20 2pa6B1 GLN 169 HG3 0.06 0.09 0.01 -0.04 2.39 2.51 2pa6B1 GLN 169 HE21 0.03 -0.06 0.01 -0.04 6.97 6.91 2pa6B1 GLN 169 HE22 0.05 0.04 0.02 -0.04 7.69 7.76 2pa6B1 GLU 170 H -0.14 0.43 0.13 -0.55 8.60 8.47 2pa6B1 GLU 170 HA 0.05 0.32 1.00 -0.75 4.29 4.90 2pa6B1 GLU 170 HB2 -0.05 -0.13 -0.01 -0.04 2.09 1.86 2pa6B1 GLU 170 HB3 0.01 0.02 -0.14 -0.04 1.99 1.84 2pa6B1 GLU 170 HG2 0.04 0.14 -0.24 -0.04 2.34 2.24 2pa6B1 GLU 170 HG3 0.01 -0.11 -0.41 -0.04 2.34 1.79 2pa6B1 PHE 171 H 0.19 0.61 0.17 -0.55 8.34 8.76 2pa6B1 PHE 171 HA -0.05 0.13 0.86 -0.75 4.62 4.81 2pa6B1 PHE 171 HB2 -0.05 0.08 0.20 -0.04 3.15 3.34 2pa6B1 PHE 171 HB3 -0.14 0.04 -0.02 -0.04 3.06 2.90 2pa6B1 PHE 171 HD2 -0.09 0.15 -0.23 -0.04 7.28 7.07 2pa6B1 PHE 171 HE2 -0.04 0.04 -0.19 -0.04 7.38 7.15 2pa6B1 PHE 171 HZ 0.00 -0.17 -0.10 -0.04 7.32 7.01 2pa6B1 MET 172 H 0.01 0.73 0.24 -0.55 8.47 8.90 2pa6B1 MET 172 HA 0.07 0.31 1.06 -0.75 4.52 5.20 2pa6B1 MET 172 HB2 0.01 -0.01 -0.17 -0.04 2.15 1.94 2pa6B1 MET 172 HB3 0.02 -0.02 -0.36 -0.04 2.03 1.63 2pa6B1 MET 172 HG2 0.03 -0.06 -0.67 -0.04 2.63 1.89 2pa6B1 MET 172 HG3 -0.00 -0.09 -0.56 -0.04 2.56 1.87 2pa6B1 MET 172 HE3 -0.04 -0.03 -0.47 -0.04 2.10 1.53 2pa6B1 ILE 173 H 0.08 0.40 0.34 -0.55 8.25 8.52 2pa6B1 ILE 173 HA 0.29 0.29 0.99 -0.75 4.18 5.00 2pa6B1 ILE 173 HB 0.16 0.04 0.02 -0.04 1.89 2.06 2pa6B1 ILE 173 HG12 0.08 0.03 0.22 -0.04 1.49 1.78 2pa6B1 ILE 173 HG13 0.05 -0.02 0.07 -0.04 1.21 1.26 2pa6B1 ILE 173 HG23 0.20 0.00 -0.10 -0.04 0.93 0.99 2pa6B1 ILE 173 HD13 0.09 0.01 0.01 -0.04 0.88 0.95 2pa6B1 MET 174 H 0.07 0.81 0.29 -0.55 8.47 9.10 2pa6B1 MET 174 HA -0.02 0.45 0.98 -0.75 4.52 5.17 2pa6B1 MET 174 HB2 -0.09 -0.03 -0.02 -0.04 2.15 1.97 2pa6B1 MET 174 HB3 -0.16 0.02 -0.10 -0.04 2.03 1.75 2pa6B1 MET 174 HG2 -0.13 0.11 -0.25 -0.04 2.63 2.32 2pa6B1 MET 174 HG3 -0.06 -0.13 -0.45 -0.04 2.56 1.87 2pa6B1 MET 174 HE3 -0.81 0.03 -0.19 -0.04 2.10 1.08 2pa6B1 PRO 175 HA -0.02 0.20 0.63 -0.51 4.44 4.74 2pa6B1 PRO 175 HB2 -0.07 -0.08 0.25 -0.04 2.28 2.34 2pa6B1 PRO 175 HB3 -0.10 0.01 0.10 -0.04 2.02 1.99 2pa6B1 PRO 175 HG2 0.07 -0.01 0.13 -0.04 2.03 2.18 2pa6B1 PRO 175 HG3 -0.06 0.11 0.13 -0.04 2.03 2.17 2pa6B1 PRO 175 HD2 -0.01 0.42 0.27 -0.04 3.68 4.32 2pa6B1 PRO 175 HD3 -0.02 0.09 0.03 -0.04 3.65 3.71 2pa6B1 VAL 176 H 0.01 0.49 0.04 -0.55 8.24 8.22 2pa6B1 VAL 176 HA 0.08 0.02 0.26 -0.75 4.13 3.73 2pa6B1 VAL 176 HB 0.10 -0.04 -0.23 -0.04 2.12 1.91 2pa6B1 VAL 176 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.86 2pa6B1 VAL 176 HG23 0.04 0.03 -0.09 -0.04 0.95 0.88 2pa6B1 GLY 177 H 0.04 0.64 -0.12 -0.55 8.43 8.45 2pa6B1 GLY 177 HA2 0.07 0.10 0.56 -0.51 4.01 4.23 2pa6B1 GLY 177 HA3 0.04 -0.06 0.39 -0.51 4.01 3.87 2pa6B1 ALA 178 H 0.09 0.39 -0.31 -0.55 8.40 8.02 2pa6B1 ALA 178 HA -0.08 0.03 0.44 -0.75 4.34 3.98 2pa6B1 ALA 178 HB3 -0.25 -0.03 0.02 -0.04 1.41 1.11 2pa6B1 THR 179 H -0.13 0.03 0.16 -0.55 8.28 7.79 2pa6B1 THR 179 HA 0.07 0.33 0.89 -0.75 4.39 4.93 2pa6B1 THR 179 HB 0.01 0.02 0.18 -0.04 4.32 4.49 2pa6B1 THR 179 HG23 0.02 0.03 -0.03 -0.04 1.22 1.20 2pa6B1 SER 180 H -0.48 0.17 0.02 -0.55 8.46 7.62 2pa6B1 SER 180 HA -0.17 0.21 0.46 -0.75 4.49 4.23 2pa6B1 SER 180 HB2 -0.09 -0.01 0.13 -0.04 3.95 3.94 2pa6B1 SER 180 HB3 -0.08 0.29 -0.13 -0.04 3.93 3.97 2pa6B1 ILE 181 H -0.12 0.26 0.10 -0.55 8.25 7.95 2pa6B1 ILE 181 HA -0.22 0.18 0.45 -0.75 4.18 3.84 2pa6B1 ILE 181 HB 0.03 0.03 0.08 -0.04 1.89 1.98 2pa6B1 ILE 181 HG12 0.22 0.16 -0.07 -0.04 1.49 1.76 2pa6B1 ILE 181 HG13 0.08 -0.01 -0.04 -0.04 1.21 1.21 2pa6B1 ILE 181 HG23 -0.00 -0.01 -0.32 -0.04 0.93 0.56 2pa6B1 ILE 181 HD13 0.08 -0.02 0.02 -0.04 0.88 0.93 2pa6B1 SER 182 H -0.10 0.12 -0.12 -0.55 8.46 7.82 2pa6B1 SER 182 HA -0.06 0.11 0.37 -0.75 4.49 4.15 2pa6B1 SER 182 HB2 -0.07 -0.04 0.05 -0.04 3.95 3.85 2pa6B1 SER 182 HB3 -0.05 0.07 -0.03 -0.04 3.93 3.88 2pa6B1 GLU 183 H -0.17 0.06 -0.29 -0.55 8.60 7.66 2pa6B1 GLU 183 HA -0.10 0.11 0.46 -0.75 4.29 3.99 2pa6B1 GLU 183 HB2 -0.11 0.06 0.08 -0.04 2.09 2.08 2pa6B1 GLU 183 HB3 -0.21 -0.08 0.14 -0.04 1.99 1.79 2pa6B1 GLU 183 HG2 -0.17 0.03 -0.16 -0.04 2.34 1.99 2pa6B1 GLU 183 HG3 -0.10 0.04 0.07 -0.04 2.34 2.30 2pa6B1 ALA 184 H -0.31 0.41 -0.24 -0.55 8.40 7.72 2pa6B1 ALA 184 HA -0.19 0.03 0.47 -0.75 4.34 3.90 2pa6B1 ALA 184 HB3 -0.21 0.05 0.15 -0.04 1.41 1.36 2pa6B1 VAL 185 H -0.14 0.62 -0.11 -0.55 8.24 8.06 2pa6B1 VAL 185 HA -0.29 0.02 0.42 -0.75 4.13 3.53 2pa6B1 VAL 185 HB -0.09 0.12 0.14 -0.04 2.12 2.24 2pa6B1 VAL 185 HG13 -0.15 -0.02 -0.11 -0.04 0.97 0.64 2pa6B1 VAL 185 HG23 -0.10 0.05 0.03 -0.04 0.95 0.88 2pa6B1 ARG 186 H -0.11 0.43 -0.19 -0.55 8.46 8.04 2pa6B1 ARG 186 HA -0.03 0.01 0.41 -0.75 4.34 3.97 2pa6B1 ARG 186 HB2 -0.04 0.02 0.12 -0.04 1.90 1.96 2pa6B1 ARG 186 HB3 -0.07 0.08 0.20 -0.04 1.80 1.97 2pa6B1 ARG 186 HG2 0.02 0.02 -0.22 -0.04 1.67 1.45 2pa6B1 ARG 186 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 2pa6B1 ARG 186 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 2pa6B1 ARG 186 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2pa6B1 MET 187 H -0.17 0.73 -0.02 -0.55 8.47 8.47 2pa6B1 MET 187 HA -0.24 0.02 0.38 -0.75 4.52 3.92 2pa6B1 MET 187 HB2 -0.26 0.11 0.21 -0.04 2.15 2.16 2pa6B1 MET 187 HB3 -0.40 -0.05 -0.05 -0.04 2.03 1.49 2pa6B1 MET 187 HG2 -1.73 0.00 0.00 -0.04 2.63 0.86 2pa6B1 MET 187 HG3 -0.44 0.04 0.05 -0.04 2.56 2.16 2pa6B1 MET 187 HE3 -0.14 0.02 -0.13 -0.04 2.10 1.81 2pa6B1 GLY 188 H -0.13 0.62 -0.16 -0.55 8.43 8.21 2pa6B1 GLY 188 HA2 -0.02 -0.03 0.39 -0.51 4.01 3.85 2pa6B1 GLY 188 HA3 -0.12 0.07 0.32 -0.51 4.01 3.77 2pa6B1 SER 189 H -0.05 0.63 -0.09 -0.55 8.46 8.40 2pa6B1 SER 189 HA 0.07 0.00 0.47 -0.75 4.49 4.27 2pa6B1 SER 189 HB2 -0.00 0.00 0.15 -0.04 3.95 4.06 2pa6B1 SER 189 HB3 0.05 0.10 0.20 -0.04 3.93 4.25 2pa6B1 GLU 190 H 0.11 0.71 -0.03 -0.55 8.60 8.84 2pa6B1 GLU 190 HA 0.20 -0.01 0.45 -0.75 4.29 4.18 2pa6B1 GLU 190 HB2 0.25 0.09 0.17 -0.04 2.09 2.57 2pa6B1 GLU 190 HB3 0.20 -0.00 0.04 -0.04 1.99 2.19 2pa6B1 GLU 190 HG2 0.10 -0.06 0.04 -0.04 2.34 2.38 2pa6B1 GLU 190 HG3 0.10 0.15 0.07 -0.04 2.34 2.62 2pa6B1 VAL 191 H 0.17 0.67 -0.06 -0.55 8.24 8.47 2pa6B1 VAL 191 HA 0.17 0.05 0.39 -0.75 4.13 3.97 2pa6B1 VAL 191 HB 0.14 0.10 0.12 -0.04 2.12 2.44 2pa6B1 VAL 191 HG13 0.15 -0.03 -0.18 -0.04 0.97 0.87 2pa6B1 VAL 191 HG23 0.23 0.04 0.01 -0.04 0.95 1.19 2pa6B1 TYR 192 H 0.24 0.59 -0.21 -0.55 8.29 8.36 2pa6B1 TYR 192 HA 0.10 -0.04 0.41 -0.75 4.56 4.28 2pa6B1 TYR 192 HB2 -0.01 0.04 0.15 -0.04 3.06 3.20 2pa6B1 TYR 192 HB3 -0.04 0.19 0.24 -0.04 2.98 3.33 2pa6B1 TYR 192 HD2 -0.32 -0.01 -0.04 -0.04 7.15 6.74 2pa6B1 TYR 192 HE2 -0.37 -0.00 -0.01 -0.04 6.85 6.42 2pa6B1 HIS 193 H 0.28 0.61 -0.09 -0.55 8.41 8.67 2pa6B1 HIS 193 HA 0.02 0.02 0.56 -0.75 4.63 4.48 2pa6B1 HIS 193 HB2 0.10 0.13 0.17 -0.04 3.26 3.62 2pa6B1 HIS 193 HB3 0.06 -0.06 0.04 -0.04 3.20 3.20 2pa6B1 HIS 193 HD2 0.10 -0.03 0.03 -0.04 6.97 7.02 2pa6B1 HIS 193 HE1 0.14 -0.01 0.02 -0.04 7.75 7.85 2pa6B1 VAL 194 H 0.13 0.54 -0.15 -0.55 8.24 8.21 2pa6B1 VAL 194 HA 0.04 0.02 0.47 -0.75 4.13 3.90 2pa6B1 VAL 194 HB 0.08 0.11 0.20 -0.04 2.12 2.47 2pa6B1 VAL 194 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.84 2pa6B1 VAL 194 HG23 0.06 0.02 -0.02 -0.04 0.95 0.97 2pa6B1 LEU 195 H 0.03 0.70 -0.10 -0.55 8.37 8.46 2pa6B1 LEU 195 HA -0.03 -0.03 0.40 -0.75 4.35 3.93 2pa6B1 LEU 195 HB2 0.05 -0.01 0.10 -0.04 1.64 1.74 2pa6B1 LEU 195 HB3 0.02 0.20 0.22 -0.04 1.64 2.03 2pa6B1 LEU 195 HG -0.05 0.00 -0.22 -0.04 1.64 1.33 2pa6B1 LEU 195 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 2pa6B1 LEU 195 HD23 0.19 0.00 -0.04 -0.04 0.89 1.00 2pa6B1 LYS 196 H -0.20 0.52 -0.19 -0.55 8.42 8.00 2pa6B1 LYS 196 HA -0.92 0.01 0.40 -0.75 4.32 3.05 2pa6B1 LYS 196 HB2 -0.35 0.10 0.16 -0.04 1.87 1.74 2pa6B1 LYS 196 HB3 -0.14 0.11 0.16 -0.04 1.79 1.88 2pa6B1 LYS 196 HG2 -0.24 -0.07 -0.10 -0.04 1.46 1.01 2pa6B1 LYS 196 HG3 -0.57 0.02 0.06 -0.04 1.46 0.94 2pa6B1 LYS 196 HD2 0.09 0.01 0.01 -0.04 1.69 1.76 2pa6B1 LYS 196 HD3 0.06 -0.01 -0.00 -0.04 1.68 1.68 2pa6B1 LYS 196 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.90 2pa6B1 LYS 196 HE3 0.11 0.10 0.02 -0.04 2.99 3.18 2pa6B1 ASN 197 H -0.09 0.52 -0.19 -0.55 8.53 8.22 2pa6B1 ASN 197 HA -0.08 -0.01 0.46 -0.75 4.76 4.37 2pa6B1 ASN 197 HB2 -0.03 0.16 0.19 -0.04 2.88 3.17 2pa6B1 ASN 197 HB3 -0.03 -0.06 0.01 -0.04 2.79 2.67 2pa6B1 ASN 197 HD21 0.03 -0.06 0.00 -0.04 7.03 6.96 2pa6B1 ASN 197 HD22 0.02 0.02 0.02 -0.04 7.74 7.75 2pa6B1 VAL 198 H -0.08 0.57 -0.14 -0.55 8.24 8.04 2pa6B1 VAL 198 HA -0.07 0.01 0.43 -0.75 4.13 3.74 2pa6B1 VAL 198 HB -0.06 0.12 0.15 -0.04 2.12 2.29 2pa6B1 VAL 198 HG13 -0.05 -0.02 -0.13 -0.04 0.97 0.73 2pa6B1 VAL 198 HG23 -0.03 0.04 -0.02 -0.04 0.95 0.90 2pa6B1 ILE 199 H -0.15 0.61 -0.15 -0.55 8.25 8.01 2pa6B1 ILE 199 HA 0.07 -0.02 0.42 -0.75 4.18 3.91 2pa6B1 ILE 199 HB -0.31 0.16 0.14 -0.04 1.89 1.84 2pa6B1 ILE 199 HG12 0.05 -0.10 0.02 -0.04 1.49 1.43 2pa6B1 ILE 199 HG13 -0.11 0.14 0.06 -0.04 1.21 1.26 2pa6B1 ILE 199 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.73 2pa6B1 ILE 199 HD13 -0.23 -0.01 -0.02 -0.04 0.88 0.58 2pa6B1 LEU 200 H -0.13 0.50 -0.20 -0.55 8.37 7.99 2pa6B1 LEU 200 HA -0.05 0.13 0.28 -0.75 4.35 3.96 2pa6B1 LEU 200 HB2 -0.08 0.12 0.20 -0.04 1.64 1.84 2pa6B1 LEU 200 HB3 -0.05 -0.06 -0.09 -0.04 1.64 1.40 2pa6B1 LEU 200 HG -0.11 0.05 -0.01 -0.04 1.64 1.53 2pa6B1 LEU 200 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.76 2pa6B1 LEU 200 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 2pa6B1 GLU 201 H -0.08 0.62 -0.07 -0.55 8.60 8.52 2pa6B1 GLU 201 HA -0.07 0.01 0.44 -0.75 4.29 3.91 2pa6B1 GLU 201 HB2 -0.07 -0.04 0.04 -0.04 2.09 1.97 2pa6B1 GLU 201 HB3 -0.06 -0.06 0.09 -0.04 1.99 1.93 2pa6B1 GLU 201 HG2 -0.08 0.70 0.36 -0.04 2.34 3.28 2pa6B1 GLU 201 HG3 -0.10 0.11 0.10 -0.04 2.34 2.40 2pa6B1 LYS 202 H -0.18 0.31 -0.41 -0.55 8.42 7.58 2pa6B1 LYS 202 HA -0.27 0.12 0.81 -0.75 4.32 4.23 2pa6B1 LYS 202 HB2 -0.54 0.11 0.17 -0.04 1.87 1.58 2pa6B1 LYS 202 HB3 -1.13 -0.07 -0.04 -0.04 1.79 0.51 2pa6B1 LYS 202 HG2 -0.25 -0.04 0.00 -0.04 1.46 1.13 2pa6B1 LYS 202 HG3 -0.20 0.07 0.00 -0.04 1.46 1.29 2pa6B1 LYS 202 HD2 -0.23 -0.00 -0.06 -0.04 1.69 1.36 2pa6B1 LYS 202 HD3 -0.29 -0.05 -0.03 -0.04 1.68 1.28 2pa6B1 LYS 202 HE2 -0.10 -0.02 -0.03 -0.04 2.99 2.81 2pa6B1 LYS 202 HE3 -0.09 0.02 -0.03 -0.04 2.99 2.84 2pa6B1 TYR 203 H -0.13 0.76 0.14 -0.55 8.29 8.50 2pa6B1 TYR 203 HA -0.03 0.18 1.01 -0.75 4.56 4.96 2pa6B1 TYR 203 HB2 -0.06 0.12 0.11 -0.04 3.06 3.19 2pa6B1 TYR 203 HB3 -0.04 -0.07 0.17 -0.04 2.98 3.01 2pa6B1 TYR 203 HD2 -0.05 0.04 0.05 -0.04 7.15 7.14 2pa6B1 TYR 203 HE2 -0.05 -0.02 -0.06 -0.04 6.85 6.68 2pa6B1 GLY 204 H -0.02 0.45 0.01 -0.55 8.43 8.32 2pa6B1 GLY 204 HA2 -0.01 0.05 0.38 -0.51 4.01 3.93 2pa6B1 GLY 204 HA3 0.02 0.12 0.78 -0.51 4.01 4.42 2pa6B1 LYS 205 H -0.00 0.16 0.16 -0.55 8.42 8.19 2pa6B1 LYS 205 HA -0.01 0.11 0.42 -0.75 4.32 4.09 2pa6B1 LYS 205 HB2 0.00 0.02 0.11 -0.04 1.87 1.96 2pa6B1 LYS 205 HB3 -0.00 0.03 0.13 -0.04 1.79 1.90 2pa6B1 LYS 205 HG2 0.00 -0.03 0.11 -0.04 1.46 1.51 2pa6B1 LYS 205 HG3 0.01 0.03 -0.14 -0.04 1.46 1.32 2pa6B1 LYS 205 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 2pa6B1 LYS 205 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 2pa6B1 LYS 205 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 2pa6B1 LYS 205 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2pa6B1 ASN 206 H 0.01 0.13 -0.38 -0.55 8.53 7.74 2pa6B1 ASN 206 HA 0.02 0.15 0.73 -0.75 4.76 4.90 2pa6B1 ASN 206 HB2 0.01 0.01 0.15 -0.04 2.88 3.01 2pa6B1 ASN 206 HB3 0.01 -0.05 0.03 -0.04 2.79 2.75 2pa6B1 ASN 206 HD21 0.01 0.03 -0.02 -0.04 7.03 7.02 2pa6B1 ASN 206 HD22 0.01 -0.03 0.02 -0.04 7.74 7.70 2pa6B1 ALA 207 H 0.01 0.37 -0.43 -0.55 8.40 7.81 2pa6B1 ALA 207 HA 0.01 0.24 0.93 -0.75 4.34 4.76 2pa6B1 ALA 207 HB3 0.02 0.04 -0.03 -0.04 1.41 1.39 2pa6B1 VAL 208 H 0.01 0.15 -0.22 -0.55 8.24 7.63 2pa6B1 VAL 208 HA -0.01 0.29 1.09 -0.75 4.13 4.75 2pa6B1 VAL 208 HB -0.10 -0.02 0.16 -0.04 2.12 2.12 2pa6B1 VAL 208 HG13 -0.26 0.01 -0.14 -0.04 0.97 0.53 2pa6B1 VAL 208 HG23 0.00 0.00 -0.06 -0.04 0.95 0.86 2pa6B1 ASN 209 H 0.09 0.09 -0.20 -0.55 8.53 7.97 2pa6B1 ASN 209 HA 0.11 0.05 0.55 -0.75 4.76 4.72 2pa6B1 ASN 209 HB2 0.06 0.04 -0.00 -0.04 2.88 2.94 2pa6B1 ASN 209 HB3 0.06 0.03 0.04 -0.04 2.79 2.88 2pa6B1 ASN 209 HD21 0.03 -0.02 -0.00 -0.04 7.03 7.00 2pa6B1 ASN 209 HD22 0.04 0.08 -0.01 -0.04 7.74 7.81 2pa6B1 VAL 210 H 0.07 0.05 0.12 -0.55 8.24 7.93 2pa6B1 VAL 210 HA 0.05 0.35 1.00 -0.75 4.13 4.77 2pa6B1 VAL 210 HB -0.06 -0.11 -0.17 -0.04 2.12 1.73 2pa6B1 VAL 210 HG13 -0.09 0.01 -0.24 -0.04 0.97 0.61 2pa6B1 VAL 210 HG23 0.02 -0.03 -0.05 -0.04 0.95 0.86 2pa6B1 GLY 211 H -0.01 0.55 0.12 -0.55 8.43 8.55 2pa6B1 GLY 211 HA2 0.02 0.21 0.58 -0.51 4.01 4.31 2pa6B1 GLY 211 HA3 0.02 -0.01 0.32 -0.51 4.01 3.83 2pa6B1 ASP 212 H 0.01 0.17 0.13 -0.55 8.40 8.16 2pa6B1 ASP 212 HA -0.01 0.13 0.36 -0.75 4.63 4.36 2pa6B1 ASP 212 HB2 -0.02 -0.08 0.12 -0.04 2.71 2.69 2pa6B1 ASP 212 HB3 -0.03 0.14 0.07 -0.04 2.70 2.83 2pa6B1 GLU 213 H 0.00 0.02 -0.25 -0.55 8.60 7.83 2pa6B1 GLU 213 HA 0.00 0.27 0.88 -0.75 4.29 4.69 2pa6B1 GLU 213 HB2 0.05 0.00 0.05 -0.04 2.09 2.14 2pa6B1 GLU 213 HB3 0.12 -0.06 0.18 -0.04 1.99 2.19 2pa6B1 GLU 213 HG2 -0.12 0.14 -0.14 -0.04 2.34 2.19 2pa6B1 GLU 213 HG3 -0.03 -0.07 -0.08 -0.04 2.34 2.12 2pa6B1 GLY 214 H -0.02 0.51 -0.36 -0.55 8.43 8.02 2pa6B1 GLY 214 HA2 -0.05 0.03 0.21 -0.51 4.01 3.69 2pa6B1 GLY 214 HA3 -0.07 0.18 0.52 -0.51 4.01 4.13 2pa6B1 GLY 215 H -0.03 -0.12 -0.30 -0.55 8.43 7.44 2pa6B1 GLY 215 HA2 -0.12 0.15 0.62 -0.51 4.01 4.14 2pa6B1 GLY 215 HA3 -0.02 0.03 0.17 -0.51 4.01 3.68 2pa6B1 PHE 216 H -0.04 0.63 0.27 -0.55 8.34 8.66 2pa6B1 PHE 216 HA 0.02 0.26 0.71 -0.75 4.62 4.85 2pa6B1 PHE 216 HB2 -0.04 -0.01 0.15 -0.04 3.15 3.21 2pa6B1 PHE 216 HB3 -0.04 0.06 0.12 -0.04 3.06 3.16 2pa6B1 PHE 216 HD2 -0.09 0.07 -0.07 -0.04 7.28 7.16 2pa6B1 PHE 216 HE2 -0.54 0.11 0.02 -0.04 7.38 6.93 2pa6B1 PHE 216 HZ -0.68 -0.04 -0.00 -0.04 7.32 6.55 2pa6B1 ALA 217 H 0.15 0.31 0.03 -0.55 8.40 8.35 2pa6B1 ALA 217 HA 0.04 0.15 0.89 -0.75 4.34 4.66 2pa6B1 ALA 217 HB3 0.04 -0.04 0.01 -0.04 1.41 1.38 2pa6B1 PRO 218 HA -0.20 0.19 0.49 -0.51 4.44 4.41 2pa6B1 PRO 218 HB2 -0.41 0.01 -0.06 -0.04 2.28 1.78 2pa6B1 PRO 218 HB3 -0.12 0.06 0.08 -0.04 2.02 2.01 2pa6B1 PRO 218 HG2 -0.15 -0.09 -0.03 -0.04 2.03 1.73 2pa6B1 PRO 218 HG3 -0.07 0.03 -0.01 -0.04 2.03 1.94 2pa6B1 PRO 218 HD2 -0.00 0.14 -0.01 -0.04 3.68 3.76 2pa6B1 PRO 218 HD3 0.05 0.10 -0.10 -0.04 3.65 3.66 2pa6B1 PRO 219 HA -0.15 0.07 0.49 -0.51 4.44 4.34 2pa6B1 PRO 219 HB2 -0.14 -0.02 0.20 -0.04 2.28 2.28 2pa6B1 PRO 219 HB3 -0.14 0.08 0.14 -0.04 2.02 2.05 2pa6B1 PRO 219 HG2 -0.76 -0.02 0.09 -0.04 2.03 1.30 2pa6B1 PRO 219 HG3 -0.25 0.09 0.12 -0.04 2.03 1.95 2pa6B1 PRO 219 HD2 -1.13 0.06 0.16 -0.04 3.68 2.73 2pa6B1 PRO 219 HD3 -0.31 0.19 0.21 -0.04 3.65 3.71 2pa6B1 LEU 220 H -0.16 0.55 0.15 -0.55 8.37 8.37 2pa6B1 LEU 220 HA -0.11 0.20 0.79 -0.75 4.35 4.48 2pa6B1 LEU 220 HB2 -0.15 0.03 -0.08 -0.04 1.64 1.40 2pa6B1 LEU 220 HB3 -0.13 -0.19 0.01 -0.04 1.64 1.30 2pa6B1 LEU 220 HG -0.22 0.07 -0.36 -0.04 1.64 1.09 2pa6B1 LEU 220 HD13 -0.18 -0.02 -0.24 -0.04 0.93 0.45 2pa6B1 LEU 220 HD23 -0.10 0.03 -0.26 -0.04 0.89 0.53 2pa6B1 LYS 221 H -0.05 0.02 0.16 -0.55 8.42 7.99 2pa6B1 LYS 221 HA -0.03 0.22 0.76 -0.75 4.32 4.52 2pa6B1 LYS 221 HB2 -0.01 -0.02 0.01 -0.04 1.87 1.81 2pa6B1 LYS 221 HB3 -0.01 0.03 0.06 -0.04 1.79 1.83 2pa6B1 LYS 221 HG2 -0.03 0.07 -0.24 -0.04 1.46 1.21 2pa6B1 LYS 221 HG3 -0.03 0.02 -0.25 -0.04 1.46 1.16 2pa6B1 LYS 221 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2pa6B1 LYS 221 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.59 2pa6B1 LYS 221 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.88 2pa6B1 LYS 221 HE3 -0.01 0.06 -0.07 -0.04 2.99 2.92 2pa6B1 THR 222 H -0.04 0.04 0.16 -0.55 8.28 7.90 2pa6B1 THR 222 HA 0.03 0.28 1.06 -0.75 4.39 5.01 2pa6B1 THR 222 HB 0.05 0.01 0.12 -0.04 4.32 4.45 2pa6B1 THR 222 HG23 0.01 0.06 -0.15 -0.04 1.22 1.10 2pa6B1 SER 223 H 0.13 0.24 0.16 -0.55 8.46 8.43 2pa6B1 SER 223 HA 0.04 0.09 0.35 -0.75 4.49 4.22 2pa6B1 SER 223 HB2 0.09 0.04 0.10 -0.04 3.95 4.14 2pa6B1 SER 223 HB3 0.21 0.09 -0.01 -0.04 3.93 4.17 2pa6B1 ARG 224 H 0.01 0.11 -0.16 -0.55 8.46 7.86 2pa6B1 ARG 224 HA -0.09 0.13 0.34 -0.75 4.34 3.97 2pa6B1 ARG 224 HB2 0.03 -0.05 0.02 -0.04 1.90 1.86 2pa6B1 ARG 224 HB3 0.10 0.10 -0.05 -0.04 1.80 1.91 2pa6B1 ARG 224 HG2 0.22 0.08 -0.01 -0.04 1.67 1.92 2pa6B1 ARG 224 HG3 0.03 -0.09 0.02 -0.04 1.67 1.59 2pa6B1 ARG 224 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.19 2pa6B1 ARG 224 HD3 0.08 0.05 -0.03 -0.04 3.22 3.29 2pa6B1 GLU 225 H -0.05 0.06 -0.34 -0.55 8.60 7.72 2pa6B1 GLU 225 HA -0.03 0.12 0.40 -0.75 4.29 4.02 2pa6B1 GLU 225 HB2 -0.08 0.02 0.19 -0.04 2.09 2.17 2pa6B1 GLU 225 HB3 -0.06 0.08 -0.00 -0.04 1.99 1.97 2pa6B1 GLU 225 HG2 0.00 0.11 0.03 -0.04 2.34 2.45 2pa6B1 GLU 225 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.27 2pa6B1 ALA 226 H -0.27 0.34 -0.15 -0.55 8.40 7.78 2pa6B1 ALA 226 HA -0.33 0.07 0.37 -0.75 4.34 3.70 2pa6B1 ALA 226 HB3 -1.04 0.02 0.02 -0.04 1.41 0.36 2pa6B1 LEU 227 H -0.36 0.70 -0.04 -0.55 8.37 8.12 2pa6B1 LEU 227 HA -0.48 0.02 0.39 -0.75 4.35 3.53 2pa6B1 LEU 227 HB2 -0.84 0.03 0.06 -0.04 1.64 0.84 2pa6B1 LEU 227 HB3 -1.32 0.03 -0.04 -0.04 1.64 0.28 2pa6B1 LEU 227 HG -0.14 -0.02 -0.02 -0.04 1.64 1.41 2pa6B1 LEU 227 HD13 -0.31 -0.02 -0.18 -0.04 0.93 0.38 2pa6B1 LEU 227 HD23 -0.25 -0.00 -0.09 -0.04 0.89 0.51 2pa6B1 ASP 228 H -0.14 0.56 -0.27 -0.55 8.40 8.00 2pa6B1 ASP 228 HA 0.13 0.06 0.48 -0.75 4.63 4.54 2pa6B1 ASP 228 HB2 0.00 0.09 0.17 -0.04 2.71 2.93 2pa6B1 ASP 228 HB3 0.04 -0.04 -0.01 -0.04 2.70 2.65 2pa6B1 LEU 229 H -0.10 0.46 -0.21 -0.55 8.37 7.98 2pa6B1 LEU 229 HA -0.01 0.03 0.43 -0.75 4.35 4.05 2pa6B1 LEU 229 HB2 -0.03 0.05 0.11 -0.04 1.64 1.72 2pa6B1 LEU 229 HB3 -0.11 0.15 0.15 -0.04 1.64 1.80 2pa6B1 LEU 229 HG -0.02 -0.02 -0.16 -0.04 1.64 1.40 2pa6B1 LEU 229 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2pa6B1 LEU 229 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 2pa6B1 LEU 230 H -0.17 0.45 -0.17 -0.55 8.37 7.93 2pa6B1 LEU 230 HA -0.02 0.03 0.39 -0.75 4.35 4.00 2pa6B1 LEU 230 HB2 -0.59 0.10 0.08 -0.04 1.64 1.19 2pa6B1 LEU 230 HB3 -0.37 -0.02 -0.08 -0.04 1.64 1.13 2pa6B1 LEU 230 HG -0.25 0.15 -0.04 -0.04 1.64 1.45 2pa6B1 LEU 230 HD13 -0.35 -0.02 -0.21 -0.04 0.93 0.31 2pa6B1 LEU 230 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.71 2pa6B1 THR 231 H 0.03 0.53 -0.24 -0.55 8.28 8.04 2pa6B1 THR 231 HA 0.38 0.02 0.38 -0.75 4.39 4.41 2pa6B1 THR 231 HB 0.17 0.10 0.20 -0.04 4.32 4.75 2pa6B1 THR 231 HG23 0.17 -0.01 -0.06 -0.04 1.22 1.28 2pa6B1 GLU 232 H 0.06 0.65 -0.15 -0.55 8.60 8.62 2pa6B1 GLU 232 HA 0.05 -0.00 0.43 -0.75 4.29 4.02 2pa6B1 GLU 232 HB2 0.03 0.01 0.11 -0.04 2.09 2.19 2pa6B1 GLU 232 HB3 0.02 0.11 0.18 -0.04 1.99 2.26 2pa6B1 GLU 232 HG2 0.01 -0.00 -0.25 -0.04 2.34 2.05 2pa6B1 GLU 232 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 2pa6B1 SER 233 H 0.05 0.55 -0.20 -0.55 8.46 8.31 2pa6B1 SER 233 HA 0.04 0.03 0.40 -0.75 4.49 4.20 2pa6B1 SER 233 HB2 0.07 0.06 0.15 -0.04 3.95 4.19 2pa6B1 SER 233 HB3 0.07 -0.01 0.01 -0.04 3.93 3.96 2pa6B1 VAL 234 H 0.14 0.77 -0.05 -0.55 8.24 8.56 2pa6B1 VAL 234 HA 0.17 -0.02 0.36 -0.75 4.13 3.89 2pa6B1 VAL 234 HB 0.22 0.13 0.11 -0.04 2.12 2.54 2pa6B1 VAL 234 HG13 0.13 -0.01 -0.31 -0.04 0.97 0.73 2pa6B1 VAL 234 HG23 0.29 0.01 -0.03 -0.04 0.95 1.18 2pa6B1 LYS 235 H 0.09 0.60 -0.25 -0.55 8.42 8.31 2pa6B1 LYS 235 HA 0.03 -0.09 0.43 -0.75 4.32 3.93 2pa6B1 LYS 235 HB2 0.06 0.09 0.13 -0.04 1.87 2.11 2pa6B1 LYS 235 HB3 0.04 0.11 0.16 -0.04 1.79 2.05 2pa6B1 LYS 235 HG2 0.01 0.00 -0.14 -0.04 1.46 1.28 2pa6B1 LYS 235 HG3 0.02 -0.07 0.04 -0.04 1.46 1.41 2pa6B1 LYS 235 HD2 0.03 0.01 -0.00 -0.04 1.69 1.68 2pa6B1 LYS 235 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 2pa6B1 LYS 235 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 2pa6B1 LYS 235 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2pa6B1 LYS 236 H 0.03 0.59 -0.06 -0.55 8.42 8.42 2pa6B1 LYS 236 HA -0.01 0.01 0.40 -0.75 4.32 3.96 2pa6B1 LYS 236 HB2 0.02 0.09 0.16 -0.04 1.87 2.09 2pa6B1 LYS 236 HB3 -0.00 -0.05 0.03 -0.04 1.79 1.72 2pa6B1 LYS 236 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.41 2pa6B1 LYS 236 HG3 0.01 0.10 0.11 -0.04 1.46 1.64 2pa6B1 LYS 236 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 2pa6B1 LYS 236 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 2pa6B1 LYS 236 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 2pa6B1 LYS 236 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2pa6B1 ALA 237 H 0.02 0.43 -0.41 -0.55 8.40 7.90 2pa6B1 ALA 237 HA -0.03 0.04 0.47 -0.75 4.34 4.06 2pa6B1 ALA 237 HB3 0.14 -0.01 0.03 -0.04 1.41 1.52 2pa6B1 GLY 238 H -0.09 0.39 -0.42 -0.55 8.43 7.76 2pa6B1 GLY 238 HA2 -0.13 0.05 0.34 -0.51 4.01 3.76 2pa6B1 GLY 238 HA3 -0.30 0.09 0.58 -0.51 4.01 3.87 2pa6B1 TYR 239 H -0.02 0.56 0.01 -0.55 8.29 8.28 2pa6B1 TYR 239 HA 0.01 0.21 0.93 -0.75 4.56 4.96 2pa6B1 TYR 239 HB2 0.04 0.06 0.04 -0.04 3.06 3.15 2pa6B1 TYR 239 HB3 0.02 -0.14 0.11 -0.04 2.98 2.93 2pa6B1 TYR 239 HD2 0.03 -0.02 -0.07 -0.04 7.15 7.04 2pa6B1 TYR 239 HE2 0.02 -0.03 -0.03 -0.04 6.85 6.77 2pa6B1 GLU 240 H 0.03 0.20 -0.20 -0.55 8.60 8.09 2pa6B1 GLU 240 HA 0.05 0.09 0.31 -0.75 4.29 3.98 2pa6B1 GLU 240 HB2 0.02 -0.02 0.07 -0.04 2.09 2.12 2pa6B1 GLU 240 HB3 0.02 0.06 -0.05 -0.04 1.99 1.98 2pa6B1 GLU 240 HG2 0.04 0.02 0.02 -0.04 2.34 2.38 2pa6B1 GLU 240 HG3 0.02 0.00 0.05 -0.04 2.34 2.38 2pa6B1 ASP 241 H 0.05 0.07 -0.24 -0.55 8.40 7.74 2pa6B1 ASP 241 HA 0.01 0.24 0.70 -0.75 4.63 4.83 2pa6B1 ASP 241 HB2 0.04 0.00 -0.00 -0.04 2.71 2.71 2pa6B1 ASP 241 HB3 0.02 0.03 0.12 -0.04 2.70 2.83 2pa6B1 GLU 242 H 0.09 0.29 -0.33 -0.55 8.60 8.10 2pa6B1 GLU 242 HA 0.03 0.26 1.02 -0.75 4.29 4.85 2pa6B1 GLU 242 HB2 0.11 0.02 -0.01 -0.04 2.09 2.18 2pa6B1 GLU 242 HB3 -0.01 -0.15 -0.07 -0.04 1.99 1.72 2pa6B1 GLU 242 HG2 0.06 0.04 -0.14 -0.04 2.34 2.26 2pa6B1 GLU 242 HG3 0.05 0.12 -0.11 -0.04 2.34 2.37 2pa6B1 VAL 243 H 0.04 0.47 0.07 -0.55 8.24 8.26 2pa6B1 VAL 243 HA -0.01 0.17 1.15 -0.75 4.13 4.68 2pa6B1 VAL 243 HB 0.08 0.07 0.08 -0.04 2.12 2.31 2pa6B1 VAL 243 HG13 0.09 -0.02 -0.18 -0.04 0.97 0.82 2pa6B1 VAL 243 HG23 0.01 -0.04 -0.16 -0.04 0.95 0.73 2pa6B1 VAL 244 H -0.06 0.51 0.37 -0.55 8.24 8.51 2pa6B1 VAL 244 HA -0.44 0.24 0.96 -0.75 4.13 4.14 2pa6B1 VAL 244 HB -0.10 0.16 0.28 -0.04 2.12 2.42 2pa6B1 VAL 244 HG13 -0.06 -0.00 -0.12 -0.04 0.97 0.74 2pa6B1 VAL 244 HG23 -0.05 -0.01 -0.01 -0.04 0.95 0.84 2pa6B1 PHE 245 H -0.12 0.80 0.39 -0.55 8.34 8.86 2pa6B1 PHE 245 HA 0.01 0.28 1.23 -0.75 4.62 5.38 2pa6B1 PHE 245 HB2 0.04 -0.05 -0.14 -0.04 3.15 2.96 2pa6B1 PHE 245 HB3 0.04 -0.01 0.03 -0.04 3.06 3.07 2pa6B1 PHE 245 HD2 0.07 0.04 -0.21 -0.04 7.28 7.14 2pa6B1 PHE 245 HE2 0.11 0.01 -0.13 -0.04 7.38 7.33 2pa6B1 PHE 245 HZ 0.08 -0.01 -0.27 -0.04 7.32 7.08 2pa6B1 ALA 246 H 0.14 0.65 0.28 -0.55 8.40 8.92 2pa6B1 ALA 246 HA 0.01 0.18 0.88 -0.75 4.34 4.65 2pa6B1 ALA 246 HB3 -0.04 -0.01 -0.17 -0.04 1.41 1.15 2pa6B1 LEU 247 H -0.06 0.74 0.35 -0.55 8.37 8.86 2pa6B1 LEU 247 HA -0.19 0.34 1.11 -0.75 4.35 4.86 2pa6B1 LEU 247 HB2 -0.13 -0.02 0.12 -0.04 1.64 1.56 2pa6B1 LEU 247 HB3 -0.23 -0.06 -0.02 -0.04 1.64 1.28 2pa6B1 LEU 247 HG -0.03 0.02 -0.24 -0.04 1.64 1.35 2pa6B1 LEU 247 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2pa6B1 LEU 247 HD23 -0.33 0.02 -0.03 -0.04 0.89 0.50 2pa6B1 ASP 248 H -0.21 0.65 0.17 -0.55 8.40 8.47 2pa6B1 ASP 248 HA -0.09 0.06 0.89 -0.75 4.63 4.74 2pa6B1 ASP 248 HB2 -0.04 0.08 -0.09 -0.04 2.71 2.62 2pa6B1 ASP 248 HB3 -0.05 -0.03 0.14 -0.04 2.70 2.72 2pa6B1 ALA 249 H -0.11 0.55 0.06 -0.55 8.40 8.35 2pa6B1 ALA 249 HA 0.05 -0.02 0.54 -0.75 4.34 4.17 2pa6B1 ALA 249 HB3 0.07 0.07 -0.01 -0.04 1.41 1.50 2pa6B1 ALA 250 H -0.04 0.18 -0.05 -0.55 8.40 7.94 2pa6B1 ALA 250 HA -0.04 -0.08 0.31 -0.75 4.34 3.79 2pa6B1 ALA 250 HB3 0.02 0.06 0.02 -0.04 1.41 1.46 2pa6B1 ALA 251 H -0.14 0.52 -0.20 -0.55 8.40 8.03 2pa6B1 ALA 251 HA -1.52 0.15 0.12 -0.75 4.34 2.33 2pa6B1 ALA 251 HB3 -0.17 0.01 -0.33 -0.04 1.41 0.88 2pa6B1 SER 252 H -0.09 0.04 -0.49 -0.55 8.46 7.38 2pa6B1 SER 252 HA 0.07 -0.01 0.40 -0.75 4.49 4.20 2pa6B1 SER 252 HB2 -0.00 0.06 0.04 -0.04 3.95 4.00 2pa6B1 SER 252 HB3 0.03 0.11 0.05 -0.04 3.93 4.09 2pa6B1 GLU 253 H -0.12 0.48 -0.14 -0.55 8.60 8.27 2pa6B1 GLU 253 HA 0.02 0.04 0.42 -0.75 4.29 4.02 2pa6B1 GLU 253 HB2 0.05 0.18 0.14 -0.04 2.09 2.43 2pa6B1 GLU 253 HB3 0.06 -0.04 0.11 -0.04 1.99 2.09 2pa6B1 GLU 253 HG2 -0.00 -0.02 0.15 -0.04 2.34 2.42 2pa6B1 GLU 253 HG3 0.03 -0.03 0.09 -0.04 2.34 2.39 2pa6B1 PHE 254 H -0.42 0.27 -0.37 -0.55 8.34 7.26 2pa6B1 PHE 254 HA 0.12 0.25 0.98 -0.75 4.62 5.22 2pa6B1 PHE 254 HB2 0.18 0.06 0.27 -0.04 3.15 3.61 2pa6B1 PHE 254 HB3 0.10 0.03 0.01 -0.04 3.06 3.16 2pa6B1 PHE 254 HD2 0.22 -0.03 -0.09 -0.04 7.28 7.34 2pa6B1 PHE 254 HE2 0.04 0.05 -0.14 -0.04 7.38 7.29 2pa6B1 PHE 254 HZ 0.02 -0.04 -0.10 -0.04 7.32 7.16 2pa6B1 TYR 255 H 0.14 0.39 -0.16 -0.55 8.29 8.11 2pa6B1 TYR 255 HA -0.06 0.26 0.98 -0.75 4.56 4.99 2pa6B1 TYR 255 HB2 -0.10 0.00 -0.03 -0.04 3.06 2.90 2pa6B1 TYR 255 HB3 -0.07 0.04 0.16 -0.04 2.98 3.07 2pa6B1 TYR 255 HD2 -1.03 0.06 -0.22 -0.04 7.15 5.92 2pa6B1 TYR 255 HE2 -0.40 0.06 -0.20 -0.04 6.85 6.28 2pa6B1 LYS 256 H -0.59 0.72 0.24 -0.55 8.42 8.24 2pa6B1 LYS 256 HA -0.32 -0.01 0.57 -0.75 4.32 3.81 2pa6B1 LYS 256 HB2 -0.02 0.12 -0.39 -0.04 1.87 1.53 2pa6B1 LYS 256 HB3 0.08 0.00 -0.00 -0.04 1.79 1.83 2pa6B1 LYS 256 HG2 -0.09 -0.06 0.12 -0.04 1.46 1.38 2pa6B1 LYS 256 HG3 -0.08 0.03 0.00 -0.04 1.46 1.38 2pa6B1 LYS 256 HD2 -0.03 0.00 -0.33 -0.04 1.69 1.29 2pa6B1 LYS 256 HD3 -0.05 -0.03 -0.06 -0.04 1.68 1.49 2pa6B1 LYS 256 HE2 -0.09 0.01 -0.03 -0.04 2.99 2.83 2pa6B1 LYS 256 HE3 -0.16 0.01 -0.06 -0.04 2.99 2.74 2pa6B1 ASP 257 H -0.28 0.15 0.12 -0.55 8.40 7.85 2pa6B1 ASP 257 HA -0.11 0.02 0.37 -0.75 4.63 4.15 2pa6B1 ASP 257 HB2 0.01 0.15 -0.12 -0.04 2.71 2.71 2pa6B1 ASP 257 HB3 0.02 0.03 0.19 -0.04 2.70 2.90 2pa6B1 GLY 258 H -0.50 0.03 -0.10 -0.55 8.43 7.31 2pa6B1 GLY 258 HA2 0.02 -0.07 0.31 -0.51 4.01 3.76 2pa6B1 GLY 258 HA3 -0.18 0.15 0.48 -0.51 4.01 3.95 2pa6B1 TYR 259 H -0.31 0.38 -0.50 -0.55 8.29 7.31 2pa6B1 TYR 259 HA -0.10 0.23 1.09 -0.75 4.56 5.02 2pa6B1 TYR 259 HB2 -0.29 0.10 -0.03 -0.04 3.06 2.80 2pa6B1 TYR 259 HB3 -0.41 -0.04 -0.08 -0.04 2.98 2.41 2pa6B1 TYR 259 HD2 -0.10 0.13 -0.28 -0.04 7.15 6.86 2pa6B1 TYR 259 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.73 2pa6B1 TYR 260 H 0.17 0.77 0.33 -0.55 8.29 9.01 2pa6B1 TYR 260 HA 0.35 0.32 0.99 -0.75 4.56 5.47 2pa6B1 TYR 260 HB2 0.14 -0.04 0.11 -0.04 3.06 3.22 2pa6B1 TYR 260 HB3 0.42 0.03 -0.07 -0.04 2.98 3.32 2pa6B1 TYR 260 HD2 0.23 0.11 -0.24 -0.04 7.15 7.22 2pa6B1 TYR 260 HE2 0.08 -0.09 -0.15 -0.04 6.85 6.65 2pa6B1 TYR 261 H 0.52 0.71 0.29 -0.55 8.29 9.25 2pa6B1 TYR 261 HA 0.04 0.41 1.01 -0.75 4.56 5.27 2pa6B1 TYR 261 HB2 0.08 0.02 0.23 -0.04 3.06 3.35 2pa6B1 TYR 261 HB3 0.01 -0.04 0.05 -0.04 2.98 2.95 2pa6B1 TYR 261 HD2 0.02 0.08 -0.10 -0.04 7.15 7.11 2pa6B1 TYR 261 HE2 -0.06 0.04 -0.07 -0.04 6.85 6.71 2pa6B1 VAL 262 H -0.10 0.45 0.21 -0.55 8.24 8.26 2pa6B1 VAL 262 HA -0.29 0.15 1.00 -0.75 4.13 4.23 2pa6B1 VAL 262 HB -0.44 0.03 0.02 -0.04 2.12 1.68 2pa6B1 VAL 262 HG13 -0.68 -0.02 -0.11 -0.04 0.97 0.12 2pa6B1 VAL 262 HG23 -0.76 -0.00 -0.27 -0.04 0.95 -0.12 2pa6B1 GLU 263 H -0.12 0.17 0.19 -0.55 8.60 8.30 2pa6B1 GLU 263 HA -0.03 0.14 0.41 -0.75 4.29 4.06 2pa6B1 GLU 263 HB2 -0.03 0.05 -0.19 -0.04 2.09 1.88 2pa6B1 GLU 263 HB3 0.01 0.06 0.23 -0.04 1.99 2.24 2pa6B1 GLU 263 HG2 0.02 0.21 0.20 -0.04 2.34 2.74 2pa6B1 GLU 263 HG3 -0.01 -0.09 0.16 -0.04 2.34 2.36 2pa6B1 GLY 264 H -0.01 0.08 -0.17 -0.55 8.43 7.79 2pa6B1 GLY 264 HA2 0.03 0.01 0.23 -0.51 4.01 3.76 2pa6B1 GLY 264 HA3 0.01 0.06 0.36 -0.51 4.01 3.93 2pa6B1 LYS 265 H -0.01 0.18 -0.41 -0.55 8.42 7.62 2pa6B1 LYS 265 HA -0.01 0.18 0.87 -0.75 4.32 4.61 2pa6B1 LYS 265 HB2 -0.05 0.23 0.03 -0.04 1.87 2.04 2pa6B1 LYS 265 HB3 -0.03 -0.09 -0.05 -0.04 1.79 1.58 2pa6B1 LYS 265 HG2 -0.00 -0.06 0.01 -0.04 1.46 1.37 2pa6B1 LYS 265 HG3 -0.00 0.15 -0.26 -0.04 1.46 1.31 2pa6B1 LYS 265 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2pa6B1 LYS 265 HD3 -0.00 0.15 -0.02 -0.04 1.68 1.77 2pa6B1 LYS 265 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.84 2pa6B1 LYS 265 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.91 2pa6B1 LYS 266 H -0.06 0.22 0.10 -0.55 8.42 8.13 2pa6B1 LYS 266 HA -0.44 0.18 0.80 -0.75 4.32 4.11 2pa6B1 LYS 266 HB2 -0.17 0.02 -0.05 -0.04 1.87 1.63 2pa6B1 LYS 266 HB3 -0.16 -0.01 0.18 -0.04 1.79 1.76 2pa6B1 LYS 266 HG2 -0.44 -0.04 -0.18 -0.04 1.46 0.76 2pa6B1 LYS 266 HG3 -0.73 0.01 -0.10 -0.04 1.46 0.61 2pa6B1 LYS 266 HD2 -0.17 0.02 -0.06 -0.04 1.69 1.44 2pa6B1 LYS 266 HD3 -0.29 -0.01 -0.02 -0.04 1.68 1.32 2pa6B1 LYS 266 HE2 -1.18 -0.03 -0.05 -0.04 2.99 1.69 2pa6B1 LYS 266 HE3 -1.91 0.02 -0.08 -0.04 2.99 0.98 2pa6B1 LEU 267 H -0.05 0.74 0.27 -0.55 8.37 8.79 2pa6B1 LEU 267 HA 0.09 0.19 1.05 -0.75 4.35 4.92 2pa6B1 LEU 267 HB2 0.08 -0.01 0.05 -0.04 1.64 1.71 2pa6B1 LEU 267 HB3 0.04 -0.11 0.03 -0.04 1.64 1.56 2pa6B1 LEU 267 HG -0.07 0.05 -0.18 -0.04 1.64 1.40 2pa6B1 LEU 267 HD13 -0.19 0.01 -0.12 -0.04 0.93 0.59 2pa6B1 LEU 267 HD23 -0.01 0.04 -0.19 -0.04 0.89 0.69 2pa6B1 THR 268 H 0.09 0.10 0.23 -0.55 8.28 8.15 2pa6B1 THR 268 HA -0.10 0.34 0.75 -0.75 4.39 4.63 2pa6B1 THR 268 HB -0.06 -0.01 0.22 -0.04 4.32 4.42 2pa6B1 THR 268 HG23 -0.04 0.06 0.07 -0.04 1.22 1.27 2pa6B1 ARG 269 H 0.05 0.26 0.20 -0.55 8.46 8.42 2pa6B1 ARG 269 HA 0.23 0.08 0.37 -0.75 4.34 4.27 2pa6B1 ARG 269 HB2 -0.02 0.03 0.14 -0.04 1.90 2.01 2pa6B1 ARG 269 HB3 -0.09 -0.00 0.17 -0.04 1.80 1.83 2pa6B1 ARG 269 HG2 -0.57 0.03 -0.29 -0.04 1.67 0.80 2pa6B1 ARG 269 HG3 -1.19 -0.04 0.00 -0.04 1.67 0.40 2pa6B1 ARG 269 HD2 -0.20 0.03 -0.04 -0.04 3.22 2.97 2pa6B1 ARG 269 HD3 -0.44 0.06 -0.03 -0.04 3.22 2.76 2pa6B1 GLU 270 H -0.01 0.12 -0.11 -0.55 8.60 8.06 2pa6B1 GLU 270 HA 0.03 0.12 0.39 -0.75 4.29 4.07 2pa6B1 GLU 270 HB2 0.01 -0.03 0.06 -0.04 2.09 2.09 2pa6B1 GLU 270 HB3 0.02 0.10 0.01 -0.04 1.99 2.08 2pa6B1 GLU 270 HG2 -0.00 0.10 0.02 -0.04 2.34 2.41 2pa6B1 GLU 270 HG3 -0.02 0.05 0.02 -0.04 2.34 2.35 2pa6B1 GLU 271 H 0.06 0.08 -0.29 -0.55 8.60 7.90 2pa6B1 GLU 271 HA 0.05 0.14 0.51 -0.75 4.29 4.23 2pa6B1 GLU 271 HB2 0.06 -0.03 0.17 -0.04 2.09 2.24 2pa6B1 GLU 271 HB3 0.04 0.08 0.06 -0.04 1.99 2.13 2pa6B1 GLU 271 HG2 0.04 0.09 0.03 -0.04 2.34 2.46 2pa6B1 GLU 271 HG3 0.05 -0.11 0.09 -0.04 2.34 2.32 2pa6B1 LEU 272 H 0.08 0.53 -0.13 -0.55 8.37 8.30 2pa6B1 LEU 272 HA -0.15 0.03 0.42 -0.75 4.35 3.89 2pa6B1 LEU 272 HB2 -0.05 0.00 0.02 -0.04 1.64 1.58 2pa6B1 LEU 272 HB3 0.12 0.14 0.11 -0.04 1.64 1.97 2pa6B1 LEU 272 HG -0.51 0.00 -0.14 -0.04 1.64 0.95 2pa6B1 LEU 272 HD13 -0.56 -0.02 0.02 -0.04 0.93 0.32 2pa6B1 LEU 272 HD23 -0.54 -0.00 -0.01 -0.04 0.89 0.29 2pa6B1 LEU 273 H 0.18 0.42 -0.26 -0.55 8.37 8.15 2pa6B1 LEU 273 HA 0.33 0.01 0.37 -0.75 4.35 4.31 2pa6B1 LEU 273 HB2 0.28 0.05 0.11 -0.04 1.64 2.04 2pa6B1 LEU 273 HB3 0.14 0.14 0.06 -0.04 1.64 1.94 2pa6B1 LEU 273 HG 0.34 -0.06 0.01 -0.04 1.64 1.90 2pa6B1 LEU 273 HD13 0.14 -0.00 -0.12 -0.04 0.93 0.90 2pa6B1 LEU 273 HD23 0.12 0.01 -0.11 -0.04 0.89 0.86 2pa6B1 ASP 274 H 0.08 0.37 -0.22 -0.55 8.40 8.09 2pa6B1 ASP 274 HA 0.06 0.06 0.40 -0.75 4.63 4.40 2pa6B1 ASP 274 HB2 0.06 0.11 0.12 -0.04 2.71 2.96 2pa6B1 ASP 274 HB3 0.04 -0.02 0.03 -0.04 2.70 2.72 2pa6B1 TYR 275 H 0.09 0.34 -0.39 -0.55 8.29 7.78 2pa6B1 TYR 275 HA -0.05 0.02 0.41 -0.75 4.56 4.18 2pa6B1 TYR 275 HB2 -0.15 0.02 0.12 -0.04 3.06 3.01 2pa6B1 TYR 275 HB3 -0.39 0.30 0.25 -0.04 2.98 3.10 2pa6B1 TYR 275 HD2 -0.41 0.06 -0.07 -0.04 7.15 6.69 2pa6B1 TYR 275 HE2 -0.07 -0.02 -0.04 -0.04 6.85 6.68 2pa6B1 TYR 276 H -0.04 0.56 -0.07 -0.55 8.29 8.19 2pa6B1 TYR 276 HA -0.06 -0.04 0.39 -0.75 4.56 4.10 2pa6B1 TYR 276 HB2 -0.03 0.17 0.14 -0.04 3.06 3.30 2pa6B1 TYR 276 HB3 -0.06 -0.02 -0.03 -0.04 2.98 2.83 2pa6B1 TYR 276 HD2 -0.10 -0.02 -0.05 -0.04 7.15 6.94 2pa6B1 TYR 276 HE2 -0.38 -0.00 -0.06 -0.04 6.85 6.37 2pa6B1 LYS 277 H 0.12 0.62 -0.11 -0.55 8.42 8.49 2pa6B1 LYS 277 HA 0.06 0.02 0.37 -0.75 4.32 4.01 2pa6B1 LYS 277 HB2 0.07 0.04 0.07 -0.04 1.87 2.01 2pa6B1 LYS 277 HB3 0.05 0.04 0.15 -0.04 1.79 1.99 2pa6B1 LYS 277 HG2 0.03 -0.00 -0.15 -0.04 1.46 1.29 2pa6B1 LYS 277 HG3 0.03 -0.01 0.02 -0.04 1.46 1.47 2pa6B1 LYS 277 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 2pa6B1 LYS 277 HD3 0.04 0.03 -0.07 -0.04 1.68 1.64 2pa6B1 LYS 277 HE2 0.05 -0.04 -0.08 -0.04 2.99 2.87 2pa6B1 LYS 277 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 2pa6B1 ALA 278 H -0.00 0.59 -0.24 -0.55 8.40 8.19 2pa6B1 ALA 278 HA -0.00 0.05 0.42 -0.75 4.34 4.05 2pa6B1 ALA 278 HB3 -0.04 0.01 0.09 -0.04 1.41 1.44 2pa6B1 LEU 279 H -0.06 0.39 -0.19 -0.55 8.37 7.97 2pa6B1 LEU 279 HA 0.14 -0.00 0.44 -0.75 4.35 4.18 2pa6B1 LEU 279 HB2 0.03 0.15 0.17 -0.04 1.64 1.95 2pa6B1 LEU 279 HB3 0.10 -0.07 -0.03 -0.04 1.64 1.60 2pa6B1 LEU 279 HG -0.41 0.27 0.07 -0.04 1.64 1.54 2pa6B1 LEU 279 HD13 -0.17 -0.05 -0.06 -0.04 0.93 0.61 2pa6B1 LEU 279 HD23 -0.06 -0.03 -0.07 -0.04 0.89 0.69 2pa6B1 VAL 280 H 0.06 0.59 -0.03 -0.55 8.24 8.31 2pa6B1 VAL 280 HA 0.11 0.00 0.45 -0.75 4.13 3.93 2pa6B1 VAL 280 HB 0.04 0.08 0.12 -0.04 2.12 2.32 2pa6B1 VAL 280 HG13 0.04 0.02 -0.06 -0.04 0.97 0.93 2pa6B1 VAL 280 HG23 0.04 0.00 -0.02 -0.04 0.95 0.93 2pa6B1 ASP 281 H 0.03 0.36 -0.35 -0.55 8.40 7.89 2pa6B1 ASP 281 HA 0.01 0.06 0.47 -0.75 4.63 4.41 2pa6B1 ASP 281 HB2 -0.00 0.07 0.14 -0.04 2.71 2.88 2pa6B1 ASP 281 HB3 -0.01 -0.07 0.05 -0.04 2.70 2.63 2pa6B1 GLU 282 H -0.00 0.27 -0.29 -0.55 8.60 8.04 2pa6B1 GLU 282 HA -0.17 0.12 0.78 -0.75 4.29 4.26 2pa6B1 GLU 282 HB2 -0.27 -0.02 0.09 -0.04 2.09 1.85 2pa6B1 GLU 282 HB3 -0.49 -0.10 0.08 -0.04 1.99 1.44 2pa6B1 GLU 282 HG2 -0.10 -0.05 -0.04 -0.04 2.34 2.11 2pa6B1 GLU 282 HG3 -0.05 0.37 0.09 -0.04 2.34 2.70 2pa6B1 TYR 283 H 0.12 0.53 0.06 -0.55 8.29 8.45 2pa6B1 TYR 283 HA 0.09 0.21 0.89 -0.75 4.56 5.00 2pa6B1 TYR 283 HB2 0.17 -0.05 -0.05 -0.04 3.06 3.09 2pa6B1 TYR 283 HB3 0.37 -0.02 -0.03 -0.04 2.98 3.26 2pa6B1 TYR 283 HD2 0.14 0.09 -0.02 -0.04 7.15 7.33 2pa6B1 TYR 283 HE2 0.03 -0.05 -0.12 -0.04 6.85 6.68 2pa6B1 PRO 284 HA 0.02 0.21 0.48 -0.51 4.44 4.64 2pa6B1 PRO 284 HB2 -0.16 -0.04 0.27 -0.04 2.28 2.30 2pa6B1 PRO 284 HB3 -0.08 0.08 0.13 -0.04 2.02 2.11 2pa6B1 PRO 284 HG2 -0.79 -0.12 0.12 -0.04 2.03 1.20 2pa6B1 PRO 284 HG3 -0.32 0.14 0.14 -0.04 2.03 1.96 2pa6B1 PRO 284 HD2 0.30 0.04 0.17 -0.04 3.68 4.14 2pa6B1 PRO 284 HD3 0.05 0.19 0.15 -0.04 3.65 4.00 2pa6B1 ILE 285 H 0.13 0.74 -0.01 -0.55 8.25 8.57 2pa6B1 ILE 285 HA 0.16 0.08 0.63 -0.75 4.18 4.29 2pa6B1 ILE 285 HB 0.10 0.07 0.09 -0.04 1.89 2.11 2pa6B1 ILE 285 HG12 0.23 -0.06 -0.22 -0.04 1.49 1.40 2pa6B1 ILE 285 HG13 0.30 0.02 -0.32 -0.04 1.21 1.18 2pa6B1 ILE 285 HG23 0.04 -0.05 -0.23 -0.04 0.93 0.65 2pa6B1 ILE 285 HD13 0.12 -0.02 -0.25 -0.04 0.88 0.69 2pa6B1 VAL 286 H 0.05 0.65 0.37 -0.55 8.24 8.75 2pa6B1 VAL 286 HA 0.07 0.24 0.89 -0.75 4.13 4.58 2pa6B1 VAL 286 HB 0.26 -0.00 0.15 -0.04 2.12 2.49 2pa6B1 VAL 286 HG13 0.07 0.04 -0.07 -0.04 0.97 0.96 2pa6B1 VAL 286 HG23 -0.07 0.03 -0.09 -0.04 0.95 0.78 2pa6B1 SER 287 H 0.02 0.20 0.09 -0.55 8.46 8.22 2pa6B1 SER 287 HA 0.01 0.34 0.70 -0.75 4.49 4.80 2pa6B1 SER 287 HB2 0.04 0.17 -0.22 -0.04 3.95 3.89 2pa6B1 SER 287 HB3 -0.05 -0.08 -0.06 -0.04 3.93 3.70 2pa6B1 ILE 288 H -0.07 0.68 0.23 -0.55 8.25 8.55 2pa6B1 ILE 288 HA -0.14 0.16 0.98 -0.75 4.18 4.42 2pa6B1 ILE 288 HB -0.27 0.06 0.07 -0.04 1.89 1.71 2pa6B1 ILE 288 HG12 -0.14 -0.02 -0.08 -0.04 1.49 1.21 2pa6B1 ILE 288 HG13 -0.10 0.02 -0.48 -0.04 1.21 0.60 2pa6B1 ILE 288 HG23 -0.55 -0.04 -0.22 -0.04 0.93 0.08 2pa6B1 ILE 288 HD13 -0.22 0.01 -0.10 -0.04 0.88 0.53 2pa6B1 GLU 289 H -0.13 0.73 0.32 -0.55 8.60 8.97 2pa6B1 GLU 289 HA -0.05 0.18 0.89 -0.75 4.29 4.55 2pa6B1 GLU 289 HB2 -0.04 0.10 0.00 -0.04 2.09 2.12 2pa6B1 GLU 289 HB3 -0.06 -0.12 0.26 -0.04 1.99 2.04 2pa6B1 GLU 289 HG2 -0.02 -0.13 -0.16 -0.04 2.34 1.99 2pa6B1 GLU 289 HG3 0.00 0.03 -0.13 -0.04 2.34 2.19 2pa6B1 ASP 290 H 0.02 0.76 0.34 -0.55 8.40 8.98 2pa6B1 ASP 290 HA 0.16 0.09 0.43 -0.75 4.63 4.56 2pa6B1 ASP 290 HB2 -0.04 -0.06 -0.08 -0.04 2.71 2.49 2pa6B1 ASP 290 HB3 -0.01 -0.02 0.23 -0.04 2.70 2.85 2pa6B1 PRO 291 HA -0.61 0.05 0.36 -0.51 4.44 3.74 2pa6B1 PRO 291 HB2 -1.41 0.06 -0.10 -0.04 2.28 0.78 2pa6B1 PRO 291 HB3 -1.08 0.06 -0.05 -0.04 2.02 0.91 2pa6B1 PRO 291 HG2 -1.36 -0.03 -0.05 -0.04 2.03 0.55 2pa6B1 PRO 291 HG3 -0.72 0.15 -0.05 -0.04 2.03 1.37 2pa6B1 PRO 291 HD2 -0.64 0.05 0.10 -0.04 3.68 3.15 2pa6B1 PRO 291 HD3 -0.42 0.23 -0.25 -0.04 3.65 3.16 2pa6B1 PHE 292 H -0.77 0.10 -0.29 -0.55 8.34 6.83 2pa6B1 PHE 292 HA -0.26 0.23 0.73 -0.75 4.62 4.57 2pa6B1 PHE 292 HB2 -0.41 0.04 -0.10 -0.04 3.15 2.65 2pa6B1 PHE 292 HB3 -0.16 -0.09 0.06 -0.04 3.06 2.83 2pa6B1 PHE 292 HD2 -0.51 -0.01 -0.24 -0.04 7.28 6.48 2pa6B1 PHE 292 HE2 -0.14 0.10 -0.06 -0.04 7.38 7.23 2pa6B1 PHE 292 HZ 0.00 0.02 -0.07 -0.04 7.32 7.23 2pa6B1 HIS 293 H 0.22 0.15 0.01 -0.55 8.41 8.24 2pa6B1 HIS 293 HA -0.00 0.01 0.27 -0.75 4.63 4.16 2pa6B1 HIS 293 HB2 -0.16 0.05 0.08 -0.04 3.26 3.19 2pa6B1 HIS 293 HB3 -0.44 0.13 0.01 -0.04 3.20 2.85 2pa6B1 HIS 293 HD2 -1.22 0.06 -0.03 -0.04 6.97 5.74 2pa6B1 HIS 293 HE1 -0.05 0.14 -0.25 -0.04 7.75 7.54 2pa6B1 GLU 294 H 0.10 0.15 0.10 -0.55 8.60 8.40 2pa6B1 GLU 294 HA -0.13 -0.01 0.17 -0.75 4.29 3.57 2pa6B1 GLU 294 HB2 -0.02 0.27 -0.06 -0.04 2.09 2.23 2pa6B1 GLU 294 HB3 -0.00 -0.12 0.02 -0.04 1.99 1.85 2pa6B1 GLU 294 HG2 0.08 -0.13 0.02 -0.04 2.34 2.27 2pa6B1 GLU 294 HG3 0.06 0.10 -0.19 -0.04 2.34 2.28 2pa6B1 GLU 295 H 0.32 -0.02 -0.59 -0.55 8.60 7.77 2pa6B1 GLU 295 HA -0.05 0.34 0.95 -0.75 4.29 4.77 2pa6B1 GLU 295 HB2 0.32 -0.05 -0.04 -0.04 2.09 2.27 2pa6B1 GLU 295 HB3 0.19 0.04 0.12 -0.04 1.99 2.31 2pa6B1 GLU 295 HG2 0.13 -0.13 -0.31 -0.04 2.34 1.98 2pa6B1 GLU 295 HG3 0.13 0.02 -0.06 -0.04 2.34 2.39 2pa6B1 ASP 296 H -0.43 0.50 -0.07 -0.55 8.40 7.85 2pa6B1 ASP 296 HA -0.11 0.18 0.64 -0.75 4.63 4.58 2pa6B1 ASP 296 HB2 -1.34 -0.03 0.06 -0.04 2.71 1.35 2pa6B1 ASP 296 HB3 -0.24 0.05 0.13 -0.04 2.70 2.60 2pa6B1 PHE 297 H 0.16 0.51 -0.11 -0.55 8.34 8.35 2pa6B1 PHE 297 HA -0.05 0.05 0.29 -0.75 4.62 4.16 2pa6B1 PHE 297 HB2 -0.00 -0.01 0.10 -0.04 3.15 3.20 2pa6B1 PHE 297 HB3 0.02 0.11 -0.06 -0.04 3.06 3.09 2pa6B1 PHE 297 HD2 0.01 0.05 -0.01 -0.04 7.28 7.28 2pa6B1 PHE 297 HE2 0.11 0.06 0.02 -0.04 7.38 7.53 2pa6B1 PHE 297 HZ 0.01 0.03 0.06 -0.04 7.32 7.37 2pa6B1 GLU 298 H 0.15 0.11 -0.12 -0.55 8.60 8.19 2pa6B1 GLU 298 HA 0.09 0.20 0.36 -0.75 4.29 4.19 2pa6B1 GLU 298 HB2 0.05 0.08 0.09 -0.04 2.09 2.27 2pa6B1 GLU 298 HB3 0.02 -0.11 0.07 -0.04 1.99 1.93 2pa6B1 GLU 298 HG2 -0.02 -0.04 -0.28 -0.04 2.34 1.95 2pa6B1 GLU 298 HG3 0.02 0.09 -0.00 -0.04 2.34 2.40 2pa6B1 GLY 299 H -0.04 0.03 -0.31 -0.55 8.43 7.56 2pa6B1 GLY 299 HA2 -0.26 0.05 0.35 -0.51 4.01 3.64 2pa6B1 GLY 299 HA3 -0.47 -0.03 0.25 -0.51 4.01 3.25 2pa6B1 PHE 300 H 0.36 0.47 -0.19 -0.55 8.34 8.43 2pa6B1 PHE 300 HA 0.17 -0.05 0.40 -0.75 4.62 4.38 2pa6B1 PHE 300 HB2 -0.02 0.18 0.12 -0.04 3.15 3.39 2pa6B1 PHE 300 HB3 0.01 -0.03 -0.11 -0.04 3.06 2.89 2pa6B1 PHE 300 HD2 -0.12 0.24 -0.13 -0.04 7.28 7.23 2pa6B1 PHE 300 HE2 -0.21 0.11 -0.20 -0.04 7.38 7.04 2pa6B1 PHE 300 HZ -0.22 -0.14 -0.01 -0.04 7.32 6.91 2pa6B1 ALA 301 H 0.20 0.50 -0.14 -0.55 8.40 8.41 2pa6B1 ALA 301 HA 0.14 0.32 0.51 -0.75 4.34 4.56 2pa6B1 ALA 301 HB3 0.11 0.03 0.02 -0.04 1.41 1.53 2pa6B1 MET 302 H 0.07 0.35 -0.22 -0.55 8.47 8.12 2pa6B1 MET 302 HA 0.04 0.09 0.44 -0.75 4.52 4.33 2pa6B1 MET 302 HB2 -0.00 0.08 0.20 -0.04 2.15 2.39 2pa6B1 MET 302 HB3 0.02 -0.06 0.00 -0.04 2.03 1.96 2pa6B1 MET 302 HG2 0.01 0.01 0.02 -0.04 2.63 2.62 2pa6B1 MET 302 HG3 0.01 0.22 0.06 -0.04 2.56 2.81 2pa6B1 MET 302 HE3 -0.04 -0.01 -0.03 -0.04 2.10 1.99 2pa6B1 ILE 303 H 0.15 0.46 -0.01 -0.55 8.25 8.30 2pa6B1 ILE 303 HA 0.08 0.03 0.44 -0.75 4.18 3.98 2pa6B1 ILE 303 HB 0.30 -0.06 0.07 -0.04 1.89 2.16 2pa6B1 ILE 303 HG12 -0.06 0.06 -0.10 -0.04 1.49 1.34 2pa6B1 ILE 303 HG13 0.05 0.01 0.04 -0.04 1.21 1.27 2pa6B1 ILE 303 HG23 -0.10 0.02 -0.03 -0.04 0.93 0.78 2pa6B1 ILE 303 HD13 -0.24 -0.03 -0.05 -0.04 0.88 0.51 2pa6B1 THR 304 H 0.07 0.46 -0.23 -0.55 8.28 8.03 2pa6B1 THR 304 HA 0.00 -0.03 0.40 -0.75 4.39 4.00 2pa6B1 THR 304 HB 0.06 0.24 0.23 -0.04 4.32 4.81 2pa6B1 THR 304 HG23 -0.01 0.04 -0.15 -0.04 1.22 1.06 2pa6B1 LYS 305 H 0.04 0.33 -0.22 -0.55 8.42 8.03 2pa6B1 LYS 305 HA 0.02 0.11 0.54 -0.75 4.32 4.24 2pa6B1 LYS 305 HB2 0.04 0.05 0.14 -0.04 1.87 2.05 2pa6B1 LYS 305 HB3 0.04 0.02 0.21 -0.04 1.79 2.01 2pa6B1 LYS 305 HG2 0.02 -0.02 -0.22 -0.04 1.46 1.20 2pa6B1 LYS 305 HG3 0.02 -0.00 0.05 -0.04 1.46 1.49 2pa6B1 LYS 305 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 2pa6B1 LYS 305 HD3 0.03 -0.06 -0.00 -0.04 1.68 1.60 2pa6B1 LYS 305 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.90 2pa6B1 LYS 305 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 2pa6B1 GLU 306 H 0.04 0.42 0.01 -0.55 8.60 8.52 2pa6B1 GLU 306 HA 0.02 0.04 0.48 -0.75 4.29 4.08 2pa6B1 GLU 306 HB2 0.05 -0.03 0.12 -0.04 2.09 2.19 2pa6B1 GLU 306 HB3 0.04 -0.08 -0.02 -0.04 1.99 1.89 2pa6B1 GLU 306 HG2 0.03 -0.02 0.02 -0.04 2.34 2.33 2pa6B1 GLU 306 HG3 0.04 0.12 0.07 -0.04 2.34 2.52 2pa6B1 LEU 307 H 0.02 0.49 -0.14 -0.55 8.37 8.20 2pa6B1 LEU 307 HA 0.02 0.11 0.79 -0.75 4.35 4.51 2pa6B1 LEU 307 HB2 -0.01 0.16 0.03 -0.04 1.64 1.78 2pa6B1 LEU 307 HB3 0.00 -0.11 0.02 -0.04 1.64 1.51 2pa6B1 LEU 307 HG 0.03 -0.03 -0.03 -0.04 1.64 1.56 2pa6B1 LEU 307 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 2pa6B1 LEU 307 HD23 0.03 0.02 -0.10 -0.04 0.89 0.80 2pa6B1 ASP 308 H 0.01 0.09 0.04 -0.55 8.40 7.98 2pa6B1 ASP 308 HA -0.00 0.32 0.87 -0.75 4.63 5.06 2pa6B1 ASP 308 HB2 0.00 0.03 -0.03 -0.04 2.71 2.67 2pa6B1 ASP 308 HB3 0.01 -0.04 0.14 -0.04 2.70 2.76 2pa6B1 ILE 309 H -0.00 0.17 -0.30 -0.55 8.25 7.56 2pa6B1 ILE 309 HA 0.02 0.24 0.86 -0.75 4.18 4.55 2pa6B1 ILE 309 HB 0.04 0.02 -0.07 -0.04 1.89 1.83 2pa6B1 ILE 309 HG12 -0.01 -0.10 -0.17 -0.04 1.49 1.17 2pa6B1 ILE 309 HG13 -0.02 0.04 -0.54 -0.04 1.21 0.64 2pa6B1 ILE 309 HG23 0.03 0.02 -0.15 -0.04 0.93 0.78 2pa6B1 ILE 309 HD13 -0.03 -0.04 -0.25 -0.04 0.88 0.52 2pa6B1 GLN 310 H 0.07 0.56 0.22 -0.55 8.47 8.77 2pa6B1 GLN 310 HA 0.01 0.18 0.63 -0.75 4.36 4.42 2pa6B1 GLN 310 HB2 0.15 0.10 0.06 -0.04 2.15 2.42 2pa6B1 GLN 310 HB3 0.14 0.06 0.25 -0.04 2.02 2.42 2pa6B1 GLN 310 HG2 0.06 -0.21 -0.42 -0.04 2.40 1.78 2pa6B1 GLN 310 HG3 0.05 0.03 -0.22 -0.04 2.39 2.21 2pa6B1 GLN 310 HE21 0.14 0.05 -0.22 -0.04 6.97 6.90 2pa6B1 GLN 310 HE22 0.07 -0.14 -0.21 -0.04 7.69 7.37 2pa6B1 ILE 311 H -0.02 0.25 0.10 -0.55 8.25 8.03 2pa6B1 ILE 311 HA -0.07 0.24 0.93 -0.75 4.18 4.52 2pa6B1 ILE 311 HB -0.00 -0.06 0.20 -0.04 1.89 1.98 2pa6B1 ILE 311 HG12 -0.04 0.19 -0.35 -0.04 1.49 1.25 2pa6B1 ILE 311 HG13 -0.04 0.04 -0.21 -0.04 1.21 0.95 2pa6B1 ILE 311 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.75 2pa6B1 ILE 311 HD13 -0.15 0.01 -0.16 -0.04 0.88 0.55 2pa6B1 VAL 312 H -0.02 0.52 0.11 -0.55 8.24 8.29 2pa6B1 VAL 312 HA 0.09 0.29 0.76 -0.75 4.13 4.52 2pa6B1 VAL 312 HB 0.01 -0.19 -0.04 -0.04 2.12 1.85 2pa6B1 VAL 312 HG13 0.06 0.00 -0.45 -0.04 0.97 0.54 2pa6B1 VAL 312 HG23 0.03 0.04 -0.32 -0.04 0.95 0.66 2pa6B1 GLY 313 H 0.17 0.80 0.31 -0.55 8.43 9.17 2pa6B1 GLY 313 HA2 -0.17 -0.04 0.85 -0.51 4.01 4.14 2pa6B1 GLY 313 HA3 -0.60 0.18 0.36 -0.51 4.01 3.43 2pa6B1 ASP 314 H -0.10 0.01 0.16 -0.55 8.40 7.92 2pa6B1 ASP 314 HA 0.03 0.30 0.92 -0.75 4.63 5.12 2pa6B1 ASP 314 HB2 0.01 0.08 -0.06 -0.04 2.71 2.70 2pa6B1 ASP 314 HB3 -0.01 -0.18 0.20 -0.04 2.70 2.67 2pa6B1 ASP 315 H -0.04 0.14 0.19 -0.55 8.40 8.13 2pa6B1 ASP 315 HA -0.02 0.16 0.45 -0.75 4.63 4.47 2pa6B1 ASP 315 HB2 -0.03 -0.08 0.13 -0.04 2.71 2.69 2pa6B1 ASP 315 HB3 -0.02 0.08 0.08 -0.04 2.70 2.80 2pa6B1 LEU 316 H -0.28 -0.15 -0.23 -0.55 8.37 7.16 2pa6B1 LEU 316 HA -0.44 0.29 0.40 -0.75 4.35 3.85 2pa6B1 LEU 316 HB2 -1.14 -0.05 -0.03 -0.04 1.64 0.38 2pa6B1 LEU 316 HB3 -1.21 -0.15 -0.02 -0.04 1.64 0.22 2pa6B1 LEU 316 HG -1.34 0.11 -0.34 -0.04 1.64 0.03 2pa6B1 LEU 316 HD13 -1.53 0.06 -0.26 -0.04 0.93 -0.84 2pa6B1 LEU 316 HD23 -2.04 0.01 -0.16 -0.04 0.89 -1.35 2pa6B1 PHE 317 H -0.23 -0.01 -0.46 -0.55 8.34 7.09 2pa6B1 PHE 317 HA -0.04 0.25 0.75 -0.75 4.62 4.83 2pa6B1 PHE 317 HB2 -0.05 0.02 -0.04 -0.04 3.15 3.04 2pa6B1 PHE 317 HB3 -0.04 -0.03 -0.06 -0.04 3.06 2.89 2pa6B1 PHE 317 HD2 0.01 0.07 -0.17 -0.04 7.28 7.14 2pa6B1 PHE 317 HE2 0.18 0.09 -0.01 -0.04 7.38 7.60 2pa6B1 PHE 317 HZ 0.16 0.35 -0.04 -0.04 7.32 7.75 2pa6B1 VAL 318 H 0.04 0.65 0.07 -0.55 8.24 8.45 2pa6B1 VAL 318 HA 0.04 -0.01 0.29 -0.75 4.13 3.69 2pa6B1 VAL 318 HB 0.05 -0.02 0.14 -0.04 2.12 2.25 2pa6B1 VAL 318 HG13 0.04 0.05 0.02 -0.04 0.97 1.04 2pa6B1 VAL 318 HG23 0.10 -0.01 -0.39 -0.04 0.95 0.61 2pa6B1 THR 319 H 0.10 0.07 -0.34 -0.55 8.28 7.56 2pa6B1 THR 319 HA 0.01 0.02 0.15 -0.75 4.39 3.82 2pa6B1 THR 319 HB 0.01 0.11 -0.09 -0.04 4.32 4.32 2pa6B1 THR 319 HG23 -0.02 -0.00 -0.01 -0.04 1.22 1.15 2pa6B1 ASN 320 H 0.05 0.49 -0.30 -0.55 8.53 8.22 2pa6B1 ASN 320 HA -0.01 0.14 0.88 -0.75 4.76 5.02 2pa6B1 ASN 320 HB2 0.04 0.22 0.01 -0.04 2.88 3.10 2pa6B1 ASN 320 HB3 0.04 0.05 0.17 -0.04 2.79 3.01 2pa6B1 ASN 320 HD21 -0.00 -0.05 0.08 -0.04 7.03 7.02 2pa6B1 ASN 320 HD22 0.03 0.37 0.15 -0.04 7.74 8.25 2pa6B1 VAL 321 H -0.05 0.25 0.13 -0.55 8.24 8.02 2pa6B1 VAL 321 HA -0.13 0.09 0.32 -0.75 4.13 3.66 2pa6B1 VAL 321 HB -0.06 -0.02 0.12 -0.04 2.12 2.13 2pa6B1 VAL 321 HG13 -0.08 0.03 -0.16 -0.04 0.97 0.71 2pa6B1 VAL 321 HG23 -0.07 0.02 0.00 -0.04 0.95 0.87 2pa6B1 GLU 322 H -0.06 0.13 -0.12 -0.55 8.60 8.01 2pa6B1 GLU 322 HA -0.08 0.11 0.43 -0.75 4.29 3.99 2pa6B1 GLU 322 HB2 -0.05 0.04 0.09 -0.04 2.09 2.13 2pa6B1 GLU 322 HB3 -0.05 -0.01 0.09 -0.04 1.99 1.98 2pa6B1 GLU 322 HG2 -0.08 0.01 -0.34 -0.04 2.34 1.89 2pa6B1 GLU 322 HG3 -0.08 0.00 -0.02 -0.04 2.34 2.21 2pa6B1 ARG 323 H -0.03 0.14 -0.19 -0.55 8.46 7.83 2pa6B1 ARG 323 HA 0.05 0.05 0.48 -0.75 4.34 4.16 2pa6B1 ARG 323 HB2 0.13 0.14 0.19 -0.04 1.90 2.31 2pa6B1 ARG 323 HB3 0.38 0.07 0.11 -0.04 1.80 2.32 2pa6B1 ARG 323 HG2 0.01 -0.02 0.05 -0.04 1.67 1.66 2pa6B1 ARG 323 HG3 -0.04 -0.08 0.05 -0.04 1.67 1.55 2pa6B1 ARG 323 HD2 -0.19 -0.06 -0.01 -0.04 3.22 2.91 2pa6B1 ARG 323 HD3 0.07 0.12 -0.06 -0.04 3.22 3.31 2pa6B1 LEU 324 H -0.15 0.50 -0.19 -0.55 8.37 7.98 2pa6B1 LEU 324 HA -1.14 0.01 0.40 -0.75 4.35 2.86 2pa6B1 LEU 324 HB2 -0.52 -0.09 -0.03 -0.04 1.64 0.96 2pa6B1 LEU 324 HB3 -0.31 0.11 0.09 -0.04 1.64 1.50 2pa6B1 LEU 324 HG -0.47 0.06 -0.34 -0.04 1.64 0.85 2pa6B1 LEU 324 HD13 -0.92 -0.02 -0.07 -0.04 0.93 -0.11 2pa6B1 LEU 324 HD23 -0.31 -0.03 -0.10 -0.04 0.89 0.41 2pa6B1 ARG 325 H -0.18 0.52 -0.12 -0.55 8.46 8.13 2pa6B1 ARG 325 HA -0.19 0.08 0.38 -0.75 4.34 3.85 2pa6B1 ARG 325 HB2 -0.13 0.07 0.13 -0.04 1.90 1.93 2pa6B1 ARG 325 HB3 -0.11 0.06 0.12 -0.04 1.80 1.83 2pa6B1 ARG 325 HG2 -0.09 -0.02 -0.06 -0.04 1.67 1.46 2pa6B1 ARG 325 HG3 -0.11 0.03 0.03 -0.04 1.67 1.58 2pa6B1 ARG 325 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.06 2pa6B1 ARG 325 HD3 -0.07 0.01 -0.02 -0.04 3.22 3.10 2pa6B1 LYS 326 H -0.12 0.44 -0.20 -0.55 8.42 8.00 2pa6B1 LYS 326 HA -0.14 0.03 0.39 -0.75 4.32 3.84 2pa6B1 LYS 326 HB2 -0.23 0.00 0.11 -0.04 1.87 1.71 2pa6B1 LYS 326 HB3 -0.28 0.11 0.16 -0.04 1.79 1.75 2pa6B1 LYS 326 HG2 -0.86 -0.02 -0.26 -0.04 1.46 0.28 2pa6B1 LYS 326 HG3 -0.35 -0.01 0.01 -0.04 1.46 1.07 2pa6B1 LYS 326 HD2 -0.37 0.00 0.00 -0.04 1.69 1.29 2pa6B1 LYS 326 HD3 -0.99 0.00 0.00 -0.04 1.68 0.66 2pa6B1 LYS 326 HE2 -0.98 -0.07 -0.02 -0.04 2.99 1.88 2pa6B1 LYS 326 HE3 -0.36 0.02 -0.01 -0.04 2.99 2.60 2pa6B1 GLY 327 H 0.10 0.47 -0.23 -0.55 8.43 8.22 2pa6B1 GLY 327 HA2 0.39 -0.10 0.40 -0.51 4.01 4.20 2pa6B1 GLY 327 HA3 0.53 0.08 0.30 -0.51 4.01 4.41 2pa6B1 ILE 328 H -0.13 0.58 -0.13 -0.55 8.25 8.02 2pa6B1 ILE 328 HA 0.10 0.10 0.39 -0.75 4.18 4.02 2pa6B1 ILE 328 HB -0.16 0.04 0.16 -0.04 1.89 1.88 2pa6B1 ILE 328 HG12 -1.02 0.04 -0.02 -0.04 1.49 0.44 2pa6B1 ILE 328 HG13 -0.59 0.14 0.04 -0.04 1.21 0.76 2pa6B1 ILE 328 HG23 -0.06 0.01 -0.09 -0.04 0.93 0.75 2pa6B1 ILE 328 HD13 -0.38 -0.04 -0.18 -0.04 0.88 0.24 2pa6B1 GLU 329 H -0.04 0.52 -0.13 -0.55 8.60 8.40 2pa6B1 GLU 329 HA -0.00 0.05 0.42 -0.75 4.29 4.01 2pa6B1 GLU 329 HB2 -0.05 0.07 0.13 -0.04 2.09 2.19 2pa6B1 GLU 329 HB3 -0.03 -0.07 0.06 -0.04 1.99 1.91 2pa6B1 GLU 329 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.26 2pa6B1 GLU 329 HG3 -0.06 0.12 0.09 -0.04 2.34 2.45 2pa6B1 MET 330 H 0.05 0.32 -0.40 -0.55 8.47 7.89 2pa6B1 MET 330 HA 0.04 0.12 0.73 -0.75 4.52 4.65 2pa6B1 MET 330 HB2 0.12 0.03 0.06 -0.04 2.15 2.32 2pa6B1 MET 330 HB3 0.09 -0.11 0.05 -0.04 2.03 2.03 2pa6B1 MET 330 HG2 -0.00 -0.02 -0.04 -0.04 2.63 2.52 2pa6B1 MET 330 HG3 -0.05 0.13 -0.04 -0.04 2.56 2.55 2pa6B1 MET 330 HE3 0.07 -0.02 -0.11 -0.04 2.10 2.01 2pa6B1 LYS 331 H 0.13 0.38 -0.33 -0.55 8.42 8.04 2pa6B1 LYS 331 HA 0.18 0.12 0.31 -0.75 4.32 4.18 2pa6B1 LYS 331 HB2 0.08 0.13 0.04 -0.04 1.87 2.08 2pa6B1 LYS 331 HB3 0.08 -0.03 0.20 -0.04 1.79 1.99 2pa6B1 LYS 331 HG2 0.07 0.02 -0.30 -0.04 1.46 1.22 2pa6B1 LYS 331 HG3 0.05 -0.08 -0.08 -0.04 1.46 1.32 2pa6B1 LYS 331 HD2 0.09 0.01 0.04 -0.04 1.69 1.79 2pa6B1 LYS 331 HD3 0.10 0.18 0.06 -0.04 1.68 1.98 2pa6B1 LYS 331 HE2 0.04 -0.07 -0.01 -0.04 2.99 2.91 2pa6B1 LYS 331 HE3 0.05 -0.00 0.01 -0.04 2.99 3.00 2pa6B1 ALA 332 H 0.26 0.56 -0.11 -0.55 8.40 8.56 2pa6B1 ALA 332 HA 0.23 -0.02 0.41 -0.75 4.34 4.21 2pa6B1 ALA 332 HB3 0.30 -0.06 0.05 -0.04 1.41 1.65 2pa6B1 ALA 333 H 0.20 0.18 -0.08 -0.55 8.40 8.15 2pa6B1 ALA 333 HA 0.12 -0.03 0.33 -0.75 4.34 4.01 2pa6B1 ALA 333 HB3 0.30 0.04 0.04 -0.04 1.41 1.75 2pa6B1 ASN 334 H -0.09 0.38 0.33 -0.55 8.53 8.60 2pa6B1 ASN 334 HA -1.42 0.27 0.62 -0.75 4.76 3.47 2pa6B1 ASN 334 HB2 -0.25 0.12 0.23 -0.04 2.88 2.93 2pa6B1 ASN 334 HB3 -0.24 0.14 -0.07 -0.04 2.79 2.58 2pa6B1 ASN 334 HD21 -0.04 0.36 0.18 -0.04 7.03 7.49 2pa6B1 ASN 334 HD22 -0.07 0.12 0.01 -0.04 7.74 7.76 2pa6B1 ALA 335 H 0.02 0.22 0.26 -0.55 8.40 8.36 2pa6B1 ALA 335 HA 0.14 0.31 0.65 -0.75 4.34 4.69 2pa6B1 ALA 335 HB3 0.07 -0.00 -0.22 -0.04 1.41 1.22 2pa6B1 LEU 336 H 0.11 0.79 0.23 -0.55 8.37 8.96 2pa6B1 LEU 336 HA 0.29 0.12 0.97 -0.75 4.35 4.97 2pa6B1 LEU 336 HB2 -0.03 0.04 -0.04 -0.04 1.64 1.57 2pa6B1 LEU 336 HB3 -0.04 0.15 0.10 -0.04 1.64 1.81 2pa6B1 LEU 336 HG -0.01 -0.09 -0.71 -0.04 1.64 0.78 2pa6B1 LEU 336 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 2pa6B1 LEU 336 HD23 -0.15 0.01 -0.23 -0.04 0.89 0.48 2pa6B1 LEU 337 H 0.14 0.52 0.24 -0.55 8.37 8.73 2pa6B1 LEU 337 HA 0.04 0.20 0.74 -0.75 4.35 4.58 2pa6B1 LEU 337 HB2 0.05 -0.07 -0.11 -0.04 1.64 1.47 2pa6B1 LEU 337 HB3 0.05 -0.11 0.19 -0.04 1.64 1.73 2pa6B1 LEU 337 HG 0.04 0.05 -0.22 -0.04 1.64 1.47 2pa6B1 LEU 337 HD13 0.03 0.05 -0.10 -0.04 0.93 0.87 2pa6B1 LEU 337 HD23 0.03 -0.04 -0.10 -0.04 0.89 0.75 2pa6B1 LEU 338 H 0.01 0.75 0.17 -0.55 8.37 8.75 2pa6B1 LEU 338 HA 0.00 0.07 0.70 -0.75 4.35 4.37 2pa6B1 LEU 338 HB2 -0.05 0.09 -0.12 -0.04 1.64 1.52 2pa6B1 LEU 338 HB3 -0.01 -0.05 0.08 -0.04 1.64 1.62 2pa6B1 LEU 338 HG -0.02 -0.14 -0.25 -0.04 1.64 1.20 2pa6B1 LEU 338 HD13 -0.06 0.03 -0.09 -0.04 0.93 0.78 2pa6B1 LEU 338 HD23 -0.04 0.02 -0.12 -0.04 0.89 0.71 2pa6B1 LYS 339 H 0.01 0.27 0.07 -0.55 8.42 8.22 2pa6B1 LYS 339 HA 0.02 0.27 0.85 -0.75 4.32 4.71 2pa6B1 LYS 339 HB2 0.02 0.01 0.09 -0.04 1.87 1.94 2pa6B1 LYS 339 HB3 0.01 -0.05 -0.03 -0.04 1.79 1.68 2pa6B1 LYS 339 HG2 0.04 0.20 -0.16 -0.04 1.46 1.49 2pa6B1 LYS 339 HG3 0.03 -0.03 -0.38 -0.04 1.46 1.05 2pa6B1 LYS 339 HD2 0.02 -0.04 -0.09 -0.04 1.69 1.53 2pa6B1 LYS 339 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.57 2pa6B1 LYS 339 HE2 0.03 0.18 -0.03 -0.04 2.99 3.12 2pa6B1 LYS 339 HE3 0.04 -0.03 -0.11 -0.04 2.99 2.85 2pa6B1 VAL 340 H 0.01 0.30 0.03 -0.55 8.24 8.02 2pa6B1 VAL 340 HA -0.00 0.09 0.32 -0.75 4.13 3.78 2pa6B1 VAL 340 HB 0.00 -0.01 -0.09 -0.04 2.12 1.99 2pa6B1 VAL 340 HG13 0.01 0.03 -0.03 -0.04 0.97 0.94 2pa6B1 VAL 340 HG23 0.00 0.03 -0.02 -0.04 0.95 0.92 2pa6B1 ASN 341 H 0.00 0.15 -0.27 -0.55 8.53 7.87 2pa6B1 ASN 341 HA -0.00 0.08 0.41 -0.75 4.76 4.49 2pa6B1 ASN 341 HB2 -0.01 0.02 0.00 -0.04 2.88 2.85 2pa6B1 ASN 341 HB3 -0.01 -0.04 0.01 -0.04 2.79 2.71 2pa6B1 ASN 341 HD21 -0.01 0.22 -0.31 -0.04 7.03 6.89 2pa6B1 ASN 341 HD22 -0.01 -0.02 -0.26 -0.04 7.74 7.41 2pa6B1 GLN 342 H 0.00 0.47 -0.54 -0.55 8.47 7.85 2pa6B1 GLN 342 HA 0.01 0.12 0.59 -0.75 4.36 4.32 2pa6B1 GLN 342 HB2 0.01 -0.13 0.02 -0.04 2.15 2.01 2pa6B1 GLN 342 HB3 0.01 0.11 -0.07 -0.04 2.02 2.03 2pa6B1 GLN 342 HG2 0.03 0.28 -0.02 -0.04 2.40 2.65 2pa6B1 GLN 342 HG3 0.02 -0.02 0.06 -0.04 2.39 2.40 2pa6B1 GLN 342 HE21 0.02 -0.08 -0.06 -0.04 6.97 6.81 2pa6B1 GLN 342 HE22 0.02 0.03 -0.02 -0.04 7.69 7.67 2pa6B1 ILE 343 H -0.00 0.16 -0.11 -0.55 8.25 7.75 2pa6B1 ILE 343 HA 0.00 0.23 1.02 -0.75 4.18 4.67 2pa6B1 ILE 343 HB -0.01 0.21 0.08 -0.04 1.89 2.13 2pa6B1 ILE 343 HG12 -0.01 -0.16 -0.07 -0.04 1.49 1.21 2pa6B1 ILE 343 HG13 -0.01 0.06 0.17 -0.04 1.21 1.39 2pa6B1 ILE 343 HG23 -0.01 -0.05 0.04 -0.04 0.93 0.87 2pa6B1 ILE 343 HD13 -0.03 0.03 -0.13 -0.04 0.88 0.70 2pa6B1 GLY 344 H -0.01 0.55 0.19 -0.55 8.43 8.62 2pa6B1 GLY 344 HA2 -0.01 0.02 0.22 -0.51 4.01 3.72 2pa6B1 GLY 344 HA3 -0.01 0.25 0.63 -0.51 4.01 4.38 2pa6B1 THR 345 H -0.01 0.19 -0.08 -0.55 8.28 7.83 2pa6B1 THR 345 HA -0.01 0.24 0.74 -0.75 4.39 4.61 2pa6B1 THR 345 HB -0.01 -0.08 0.12 -0.04 4.32 4.30 2pa6B1 THR 345 HG23 -0.02 0.07 -0.21 -0.04 1.22 1.02 2pa6B1 LEU 346 H -0.00 0.23 0.09 -0.55 8.37 8.15 2pa6B1 LEU 346 HA 0.00 0.08 0.41 -0.75 4.35 4.09 2pa6B1 LEU 346 HB2 0.02 0.01 0.08 -0.04 1.64 1.71 2pa6B1 LEU 346 HB3 0.02 0.10 -0.10 -0.04 1.64 1.62 2pa6B1 LEU 346 HG 0.02 -0.04 -0.08 -0.04 1.64 1.49 2pa6B1 LEU 346 HD13 0.06 0.05 -0.03 -0.04 0.93 0.97 2pa6B1 LEU 346 HD23 0.02 0.00 -0.02 -0.04 0.89 0.86 2pa6B1 SER 347 H -0.00 0.09 -0.11 -0.55 8.46 7.89 2pa6B1 SER 347 HA -0.01 0.16 0.34 -0.75 4.49 4.22 2pa6B1 SER 347 HB2 -0.01 -0.05 0.03 -0.04 3.95 3.87 2pa6B1 SER 347 HB3 -0.01 0.10 -0.04 -0.04 3.93 3.94 2pa6B1 GLU 348 H -0.01 0.04 -0.31 -0.55 8.60 7.77 2pa6B1 GLU 348 HA -0.03 0.12 0.42 -0.75 4.29 4.05 2pa6B1 GLU 348 HB2 -0.02 -0.05 0.02 -0.04 2.09 2.00 2pa6B1 GLU 348 HB3 -0.02 0.06 -0.02 -0.04 1.99 1.97 2pa6B1 GLU 348 HG2 -0.02 0.05 -0.01 -0.04 2.34 2.32 2pa6B1 GLU 348 HG3 -0.02 -0.10 -0.04 -0.04 2.34 2.14 2pa6B1 ALA 349 H -0.01 0.40 -0.19 -0.55 8.40 8.04 2pa6B1 ALA 349 HA -0.03 0.04 0.40 -0.75 4.34 4.00 2pa6B1 ALA 349 HB3 -0.01 0.01 0.08 -0.04 1.41 1.46 2pa6B1 VAL 350 H -0.01 0.58 -0.13 -0.55 8.24 8.12 2pa6B1 VAL 350 HA -0.01 0.05 0.44 -0.75 4.13 3.86 2pa6B1 VAL 350 HB -0.01 0.05 0.08 -0.04 2.12 2.20 2pa6B1 VAL 350 HG13 0.02 0.02 -0.06 -0.04 0.97 0.90 2pa6B1 VAL 350 HG23 0.01 0.05 0.01 -0.04 0.95 0.97 2pa6B1 ASP 351 H -0.03 0.40 -0.23 -0.55 8.40 8.00 2pa6B1 ASP 351 HA -0.03 0.07 0.42 -0.75 4.63 4.33 2pa6B1 ASP 351 HB2 -0.04 0.06 0.18 -0.04 2.71 2.87 2pa6B1 ASP 351 HB3 -0.04 -0.04 -0.02 -0.04 2.70 2.55 2pa6B1 ALA 352 H -0.06 0.46 -0.26 -0.55 8.40 7.99 2pa6B1 ALA 352 HA -0.12 0.00 0.38 -0.75 4.34 3.85 2pa6B1 ALA 352 HB3 -0.09 0.01 0.00 -0.04 1.41 1.29 2pa6B1 ALA 353 H -0.10 0.42 -0.21 -0.55 8.40 7.96 2pa6B1 ALA 353 HA -0.35 -0.01 0.35 -0.75 4.34 3.57 2pa6B1 ALA 353 HB3 -0.18 0.04 0.07 -0.04 1.41 1.30 2pa6B1 GLN 354 H -0.04 0.54 -0.17 -0.55 8.47 8.25 2pa6B1 GLN 354 HA 0.18 0.07 0.40 -0.75 4.36 4.26 2pa6B1 GLN 354 HB2 -0.01 0.04 0.14 -0.04 2.15 2.29 2pa6B1 GLN 354 HB3 0.02 -0.03 -0.01 -0.04 2.02 1.96 2pa6B1 GLN 354 HG2 0.05 0.14 0.05 -0.04 2.40 2.60 2pa6B1 GLN 354 HG3 0.02 -0.06 -0.01 -0.04 2.39 2.30 2pa6B1 GLN 354 HE21 0.06 0.08 -0.01 -0.04 6.97 7.06 2pa6B1 GLN 354 HE22 0.08 -0.03 -0.02 -0.04 7.69 7.68 2pa6B1 LEU 355 H -0.09 0.49 -0.20 -0.55 8.37 8.03 2pa6B1 LEU 355 HA -0.08 0.02 0.32 -0.75 4.35 3.86 2pa6B1 LEU 355 HB2 -0.11 -0.01 0.08 -0.04 1.64 1.57 2pa6B1 LEU 355 HB3 -0.17 0.06 0.08 -0.04 1.64 1.58 2pa6B1 LEU 355 HG -0.22 0.04 -0.27 -0.04 1.64 1.15 2pa6B1 LEU 355 HD13 -0.10 -0.00 -0.01 -0.04 0.93 0.78 2pa6B1 LEU 355 HD23 -0.16 -0.04 -0.05 -0.04 0.89 0.60 2pa6B1 ALA 356 H -0.20 0.41 -0.32 -0.55 8.40 7.74 2pa6B1 ALA 356 HA -0.31 0.00 0.33 -0.75 4.34 3.60 2pa6B1 ALA 356 HB3 -0.23 0.00 -0.02 -0.04 1.41 1.12 2pa6B1 PHE 357 H -0.17 0.65 0.01 -0.55 8.34 8.27 2pa6B1 PHE 357 HA 0.02 0.27 0.40 -0.75 4.62 4.57 2pa6B1 PHE 357 HB2 -0.04 -0.01 0.20 -0.04 3.15 3.25 2pa6B1 PHE 357 HB3 -0.04 -0.04 -0.02 -0.04 3.06 2.93 2pa6B1 PHE 357 HD2 -0.00 0.03 -0.03 -0.04 7.28 7.24 2pa6B1 PHE 357 HE2 0.02 -0.04 0.05 -0.04 7.38 7.37 2pa6B1 PHE 357 HZ 0.03 -0.12 -0.05 -0.04 7.32 7.14 2pa6B1 ARG 358 H 0.10 0.67 -0.15 -0.55 8.46 8.52 2pa6B1 ARG 358 HA 0.04 0.03 0.41 -0.75 4.34 4.06 2pa6B1 ARG 358 HB2 -0.00 0.09 0.05 -0.04 1.90 2.00 2pa6B1 ARG 358 HB3 -0.00 -0.09 0.12 -0.04 1.80 1.79 2pa6B1 ARG 358 HG2 -0.00 -0.05 0.03 -0.04 1.67 1.60 2pa6B1 ARG 358 HG3 0.06 0.01 0.06 -0.04 1.67 1.76 2pa6B1 ARG 358 HD2 0.00 0.02 -0.15 -0.04 3.22 3.05 2pa6B1 ARG 358 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.08 2pa6B1 ASN 359 H 0.05 0.45 -0.67 -0.55 8.53 7.81 2pa6B1 ASN 359 HA 0.04 0.13 0.88 -0.75 4.76 5.05 2pa6B1 ASN 359 HB2 -0.13 0.13 0.11 -0.04 2.88 2.95 2pa6B1 ASN 359 HB3 0.00 -0.06 0.19 -0.04 2.79 2.88 2pa6B1 ASN 359 HD21 -0.07 -0.14 -0.07 -0.04 7.03 6.70 2pa6B1 ASN 359 HD22 -0.11 0.55 0.01 -0.04 7.74 8.15 2pa6B1 GLY 360 H 0.11 0.42 -0.08 -0.55 8.43 8.34 2pa6B1 GLY 360 HA2 0.09 0.01 0.32 -0.51 4.01 3.92 2pa6B1 GLY 360 HA3 0.11 0.01 0.46 -0.51 4.01 4.08 2pa6B1 TYR 361 H 0.31 0.44 -0.22 -0.55 8.29 8.27 2pa6B1 TYR 361 HA 0.05 0.26 0.64 -0.75 4.56 4.75 2pa6B1 TYR 361 HB2 -0.03 0.06 -0.07 -0.04 3.06 2.98 2pa6B1 TYR 361 HB3 -0.01 -0.09 -0.25 -0.04 2.98 2.59 2pa6B1 TYR 361 HD2 0.03 -0.00 -0.36 -0.04 7.15 6.78 2pa6B1 TYR 361 HE2 0.13 -0.00 -0.13 -0.04 6.85 6.82 2pa6B1 GLY 362 H 0.08 0.47 0.45 -0.55 8.43 8.88 2pa6B1 GLY 362 HA2 0.22 0.36 0.70 -0.51 4.01 4.78 2pa6B1 GLY 362 HA3 0.13 -0.04 0.39 -0.51 4.01 3.98 2pa6B1 VAL 363 H 0.19 0.47 0.21 -0.55 8.24 8.56 2pa6B1 VAL 363 HA -0.04 0.11 0.96 -0.75 4.13 4.41 2pa6B1 VAL 363 HB -0.16 0.10 0.15 -0.04 2.12 2.17 2pa6B1 VAL 363 HG13 -0.14 -0.06 -0.19 -0.04 0.97 0.54 2pa6B1 VAL 363 HG23 -0.83 0.02 -0.17 -0.04 0.95 -0.06 2pa6B1 VAL 364 H 0.03 0.63 0.21 -0.55 8.24 8.56 2pa6B1 VAL 364 HA 0.04 0.33 0.77 -0.75 4.13 4.51 2pa6B1 VAL 364 HB 0.03 -0.13 0.04 -0.04 2.12 2.02 2pa6B1 VAL 364 HG13 -0.00 -0.01 -0.37 -0.04 0.97 0.55 2pa6B1 VAL 364 HG23 0.05 0.01 -0.29 -0.04 0.95 0.68 2pa6B1 VAL 365 H 0.02 0.50 0.19 -0.55 8.24 8.41 2pa6B1 VAL 365 HA 0.01 0.04 0.61 -0.75 4.13 4.04 2pa6B1 VAL 365 HB 0.01 0.01 0.23 -0.04 2.12 2.32 2pa6B1 VAL 365 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.87 2pa6B1 VAL 365 HG23 0.03 0.02 -0.02 -0.04 0.95 0.95 2pa6B1 SER 366 H 0.02 0.65 0.40 -0.55 8.46 8.98 2pa6B1 SER 366 HA -0.02 0.25 1.20 -0.75 4.49 5.16 2pa6B1 SER 366 HB2 0.03 -0.04 -0.18 -0.04 3.95 3.72 2pa6B1 SER 366 HB3 0.05 -0.04 -0.10 -0.04 3.93 3.80 2pa6B1 HIS 367 H 0.14 0.41 0.29 -0.55 8.41 8.71 2pa6B1 HIS 367 HA -0.03 0.04 0.66 -0.75 4.63 4.55 2pa6B1 HIS 367 HB2 -0.04 -0.01 0.18 -0.04 3.26 3.36 2pa6B1 HIS 367 HB3 -0.06 0.01 0.19 -0.04 3.20 3.30 2pa6B1 HIS 367 HD2 -0.01 -0.12 -0.08 -0.04 6.97 6.71 2pa6B1 HIS 367 HE1 -0.01 -0.03 -0.16 -0.04 7.75 7.50 2pa6B1 ARG 368 H -0.05 0.20 0.13 -0.55 8.46 8.18 2pa6B1 ARG 368 HA -0.10 0.17 0.73 -0.75 4.34 4.39 2pa6B1 ARG 368 HB2 -0.05 0.02 0.02 -0.04 1.90 1.85 2pa6B1 ARG 368 HB3 -0.06 -0.04 0.09 -0.04 1.80 1.75 2pa6B1 ARG 368 HG2 -0.00 -0.10 -0.22 -0.04 1.67 1.30 2pa6B1 ARG 368 HG3 -0.02 0.25 -0.04 -0.04 1.67 1.82 2pa6B1 ARG 368 HD2 -0.00 0.22 -0.05 -0.04 3.22 3.35 2pa6B1 ARG 368 HD3 0.00 -0.11 -0.12 -0.04 3.22 2.95 2pa6B1 SER 369 H -0.12 0.16 0.06 -0.55 8.46 8.02 2pa6B1 SER 369 HA -0.20 0.08 0.31 -0.75 4.49 3.93 2pa6B1 SER 369 HB2 -0.06 -0.01 0.08 -0.04 3.95 3.91 2pa6B1 SER 369 HB3 -0.06 0.04 -0.03 -0.04 3.93 3.84 2pa6B1 GLY 370 H -0.07 0.09 -0.17 -0.55 8.43 7.73 2pa6B1 GLY 370 HA2 -0.05 0.19 0.86 -0.51 4.01 4.50 2pa6B1 GLY 370 HA3 -0.05 -0.01 0.36 -0.51 4.01 3.80 2pa6B1 GLU 371 H -0.04 0.24 0.11 -0.55 8.60 8.36 2pa6B1 GLU 371 HA -0.03 0.12 0.95 -0.75 4.29 4.58 2pa6B1 GLU 371 HB2 -0.03 0.05 0.07 -0.04 2.09 2.14 2pa6B1 GLU 371 HB3 -0.01 0.17 0.20 -0.04 1.99 2.31 2pa6B1 GLU 371 HG2 -0.06 0.17 -0.02 -0.04 2.34 2.39 2pa6B1 GLU 371 HG3 0.05 0.13 0.08 -0.04 2.34 2.55 2pa6B1 THR 372 H -0.01 0.29 0.23 -0.55 8.28 8.24 2pa6B1 THR 372 HA -0.01 0.18 0.83 -0.75 4.39 4.63 2pa6B1 THR 372 HB -0.01 -0.01 0.12 -0.04 4.32 4.38 2pa6B1 THR 372 HG23 -0.02 0.01 -0.34 -0.04 1.22 0.83 2pa6B1 GLU 373 H -0.00 0.19 0.11 -0.55 8.60 8.34 2pa6B1 GLU 373 HA -0.00 0.17 0.47 -0.75 4.29 4.17 2pa6B1 GLU 373 HB2 0.01 0.05 0.10 -0.04 2.09 2.20 2pa6B1 GLU 373 HB3 0.01 0.00 0.04 -0.04 1.99 2.00 2pa6B1 GLU 373 HG2 0.01 -0.02 -0.18 -0.04 2.34 2.11 2pa6B1 GLU 373 HG3 0.01 0.05 -0.05 -0.04 2.34 2.31 2pa6B1 ASP 374 H -0.00 -0.08 -0.46 -0.55 8.40 7.31 2pa6B1 ASP 374 HA 0.00 0.08 0.47 -0.75 4.63 4.43 2pa6B1 ASP 374 HB2 -0.01 -0.04 0.14 -0.04 2.71 2.77 2pa6B1 ASP 374 HB3 -0.01 0.05 0.08 -0.04 2.70 2.78 2pa6B1 THR 375 H 0.01 0.16 0.18 -0.55 8.28 8.07 2pa6B1 THR 375 HA -0.02 0.29 0.97 -0.75 4.39 4.87 2pa6B1 THR 375 HB -0.01 -0.05 0.17 -0.04 4.32 4.40 2pa6B1 THR 375 HG23 -0.00 0.08 -0.26 -0.04 1.22 0.99 2pa6B1 THR 376 H 0.00 0.14 -0.04 -0.55 8.28 7.84 2pa6B1 THR 376 HA 0.03 0.09 0.36 -0.75 4.39 4.11 2pa6B1 THR 376 HB 0.01 0.01 0.03 -0.04 4.32 4.33 2pa6B1 THR 376 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 2pa6B1 ILE 377 H 0.00 0.15 -0.25 -0.55 8.25 7.60 2pa6B1 ILE 377 HA 0.01 0.05 0.34 -0.75 4.18 3.83 2pa6B1 ILE 377 HB -0.01 0.05 -0.07 -0.04 1.89 1.82 2pa6B1 ILE 377 HG12 -0.02 -0.06 -0.06 -0.04 1.49 1.32 2pa6B1 ILE 377 HG13 -0.05 0.06 -0.26 -0.04 1.21 0.92 2pa6B1 ILE 377 HG23 0.01 0.02 -0.01 -0.04 0.93 0.91 2pa6B1 ILE 377 HD13 -0.03 0.03 -0.17 -0.04 0.88 0.67 2pa6B1 ALA 378 H -0.01 0.39 -0.35 -0.55 8.40 7.89 2pa6B1 ALA 378 HA -0.02 0.08 0.42 -0.75 4.34 4.07 2pa6B1 ALA 378 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2pa6B1 ASP 379 H 0.05 0.23 -0.05 -0.55 8.40 8.08 2pa6B1 ASP 379 HA 0.11 0.07 0.39 -0.75 4.63 4.45 2pa6B1 ASP 379 HB2 0.09 0.09 0.11 -0.04 2.71 2.96 2pa6B1 ASP 379 HB3 0.17 -0.03 -0.08 -0.04 2.70 2.72 2pa6B1 LEU 380 H 0.05 0.46 -0.21 -0.55 8.37 8.12 2pa6B1 LEU 380 HA 0.07 0.07 0.39 -0.75 4.35 4.12 2pa6B1 LEU 380 HB2 0.04 -0.02 0.01 -0.04 1.64 1.63 2pa6B1 LEU 380 HB3 0.03 0.02 0.08 -0.04 1.64 1.73 2pa6B1 LEU 380 HG 0.04 0.05 -0.22 -0.04 1.64 1.47 2pa6B1 LEU 380 HD13 0.05 0.00 -0.03 -0.04 0.93 0.91 2pa6B1 LEU 380 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.76 2pa6B1 SER 381 H 0.03 0.54 -0.17 -0.55 8.46 8.31 2pa6B1 SER 381 HA 0.05 0.01 0.42 -0.75 4.49 4.22 2pa6B1 SER 381 HB2 0.02 -0.03 0.04 -0.04 3.95 3.94 2pa6B1 SER 381 HB3 0.01 0.01 0.15 -0.04 3.93 4.06 2pa6B1 VAL 382 H 0.02 0.29 -0.33 -0.55 8.24 7.67 2pa6B1 VAL 382 HA -0.04 0.27 0.58 -0.75 4.13 4.18 2pa6B1 VAL 382 HB -0.04 0.00 0.07 -0.04 2.12 2.12 2pa6B1 VAL 382 HG13 -0.20 0.00 -0.32 -0.04 0.97 0.41 2pa6B1 VAL 382 HG23 -0.09 0.04 -0.04 -0.04 0.95 0.81 2pa6B1 ALA 383 H 0.09 0.50 0.00 -0.55 8.40 8.45 2pa6B1 ALA 383 HA 0.12 0.13 0.43 -0.75 4.34 4.27 2pa6B1 ALA 383 HB3 0.10 -0.04 0.09 -0.04 1.41 1.51 2pa6B1 LEU 384 H 0.08 0.41 -0.29 -0.55 8.37 8.03 2pa6B1 LEU 384 HA 0.10 0.16 0.58 -0.75 4.35 4.43 2pa6B1 LEU 384 HB2 0.16 -0.03 0.05 -0.04 1.64 1.78 2pa6B1 LEU 384 HB3 0.40 0.01 0.04 -0.04 1.64 2.05 2pa6B1 LEU 384 HG 0.09 0.01 -0.04 -0.04 1.64 1.65 2pa6B1 LEU 384 HD13 0.06 -0.05 -0.09 -0.04 0.93 0.81 2pa6B1 LEU 384 HD23 0.15 0.00 -0.04 -0.04 0.89 0.96 2pa6B1 ASN 385 H 0.02 0.21 -0.51 -0.55 8.53 7.70 2pa6B1 ASN 385 HA -0.09 -0.01 0.42 -0.75 4.76 4.33 2pa6B1 ASN 385 HB2 0.05 0.19 -0.03 -0.04 2.88 3.05 2pa6B1 ASN 385 HB3 -0.03 -0.04 0.22 -0.04 2.79 2.89 2pa6B1 ASN 385 HD21 0.05 0.44 0.30 -0.04 7.03 7.78 2pa6B1 ASN 385 HD22 0.07 -0.02 -0.07 -0.04 7.74 7.69 2pa6B1 SER 386 H 0.09 0.36 -0.05 -0.55 8.46 8.31 2pa6B1 SER 386 HA 0.37 0.16 0.42 -0.75 4.49 4.69 2pa6B1 SER 386 HB2 0.18 0.30 0.25 -0.04 3.95 4.64 2pa6B1 SER 386 HB3 0.20 -0.10 0.11 -0.04 3.93 4.11 2pa6B1 GLY 387 H 0.00 0.06 -0.27 -0.55 8.43 7.68 2pa6B1 GLY 387 HA2 -0.07 -0.06 0.20 -0.51 4.01 3.57 2pa6B1 GLY 387 HA3 0.01 0.41 0.52 -0.51 4.01 4.44 2pa6B1 GLN 388 H 0.07 0.20 -0.45 -0.55 8.47 7.73 2pa6B1 GLN 388 HA 0.00 0.14 0.70 -0.75 4.36 4.45 2pa6B1 GLN 388 HB2 0.01 -0.14 -0.13 -0.04 2.15 1.85 2pa6B1 GLN 388 HB3 0.01 0.05 -0.01 -0.04 2.02 2.03 2pa6B1 GLN 388 HG2 0.18 0.35 -0.34 -0.04 2.40 2.54 2pa6B1 GLN 388 HG3 0.12 0.12 -0.09 -0.04 2.39 2.50 2pa6B1 GLN 388 HE21 0.25 -0.11 -0.17 -0.04 6.97 6.91 2pa6B1 GLN 388 HE22 0.20 0.20 -0.04 -0.04 7.69 8.01 2pa6B1 ILE 389 H -0.01 0.65 0.20 -0.55 8.25 8.55 2pa6B1 ILE 389 HA -0.01 0.19 0.82 -0.75 4.18 4.42 2pa6B1 ILE 389 HB 0.00 0.02 -0.21 -0.04 1.89 1.66 2pa6B1 ILE 389 HG12 -0.10 -0.10 -0.31 -0.04 1.49 0.94 2pa6B1 ILE 389 HG13 -0.04 0.20 0.02 -0.04 1.21 1.34 2pa6B1 ILE 389 HG23 0.03 -0.01 -0.28 -0.04 0.93 0.63 2pa6B1 ILE 389 HD13 -0.06 -0.02 -0.21 -0.04 0.88 0.56 2pa6B1 LYS 390 H -0.08 0.72 0.17 -0.55 8.42 8.67 2pa6B1 LYS 390 HA -0.11 0.23 0.96 -0.75 4.32 4.64 2pa6B1 LYS 390 HB2 -0.05 0.02 -0.12 -0.04 1.87 1.68 2pa6B1 LYS 390 HB3 -0.08 -0.06 0.14 -0.04 1.79 1.75 2pa6B1 LYS 390 HG2 -0.14 -0.08 -0.13 -0.04 1.46 1.07 2pa6B1 LYS 390 HG3 -0.06 0.17 0.01 -0.04 1.46 1.54 2pa6B1 LYS 390 HD2 0.02 -0.02 -0.17 -0.04 1.69 1.48 2pa6B1 LYS 390 HD3 -0.00 0.01 -0.15 -0.04 1.68 1.50 2pa6B1 LYS 390 HE2 0.07 0.01 -0.09 -0.04 2.99 2.94 2pa6B1 LYS 390 HE3 0.20 -0.00 -0.12 -0.04 2.99 3.02 2pa6B1 THR 391 H -0.20 0.29 0.01 -0.55 8.28 7.83 2pa6B1 THR 391 HA -1.05 0.10 0.91 -0.75 4.39 3.60 2pa6B1 THR 391 HB -0.25 -0.02 -0.24 -0.04 4.32 3.77 2pa6B1 THR 391 HG23 -0.57 0.02 -0.14 -0.04 1.22 0.48 2pa6B1 GLY 392 H -0.25 0.04 0.04 -0.55 8.43 7.71 2pa6B1 GLY 392 HA2 0.15 -0.08 0.38 -0.51 4.01 3.95 2pa6B1 GLY 392 HA3 0.10 0.27 0.77 -0.51 4.01 4.65 2pa6B1 ALA 393 H 0.02 0.54 0.28 -0.55 8.40 8.70 2pa6B1 ALA 393 HA -0.06 -0.00 0.33 -0.75 4.34 3.86 2pa6B1 ALA 393 HB3 -0.18 0.07 -0.12 -0.04 1.41 1.14 2pa6B1 PRO 394 HA -0.04 0.08 0.42 -0.51 4.44 4.38 2pa6B1 PRO 394 HB2 -0.21 0.00 0.17 -0.04 2.28 2.20 2pa6B1 PRO 394 HB3 -0.35 0.02 0.02 -0.04 2.02 1.66 2pa6B1 PRO 394 HG2 -0.77 0.05 -0.02 -0.04 2.03 1.24 2pa6B1 PRO 394 HG3 -0.21 0.08 -0.29 -0.04 2.03 1.58 2pa6B1 PRO 394 HD2 -0.55 0.10 0.06 -0.04 3.68 3.25 2pa6B1 PRO 394 HD3 -0.21 0.10 0.05 -0.04 3.65 3.55 2pa6B1 ALA 395 H -0.14 0.69 -0.51 -0.55 8.40 7.88 2pa6B1 ALA 395 HA -0.07 0.04 0.54 -0.75 4.34 4.09 2pa6B1 ALA 395 HB3 -0.19 0.04 -0.08 -0.04 1.41 1.13 2pa6B1 ARG 396 H 0.00 0.13 0.05 -0.55 8.46 8.09 2pa6B1 ARG 396 HA 0.01 0.02 0.42 -0.75 4.34 4.04 2pa6B1 ARG 396 HB2 -0.01 0.41 0.53 -0.04 1.90 2.80 2pa6B1 ARG 396 HB3 0.00 -0.10 0.10 -0.04 1.80 1.76 2pa6B1 ARG 396 HG2 0.01 -0.01 0.00 -0.04 1.67 1.63 2pa6B1 ARG 396 HG3 -0.01 -0.02 -0.33 -0.04 1.67 1.27 2pa6B1 ARG 396 HD2 -0.00 0.10 -0.08 -0.04 3.22 3.20 2pa6B1 ARG 396 HD3 -0.01 -0.06 -0.24 -0.04 3.22 2.87 2pa6B1 GLY 397 H 0.01 0.22 0.13 -0.55 8.43 8.25 2pa6B1 GLY 397 HA2 0.02 0.06 0.31 -0.51 4.01 3.89 2pa6B1 GLY 397 HA3 0.01 0.11 0.30 -0.51 4.01 3.93 2pa6B1 GLU 398 H 0.00 0.13 -0.28 -0.55 8.60 7.90 2pa6B1 GLU 398 HA -0.01 0.15 0.34 -0.75 4.29 4.02 2pa6B1 GLU 398 HB2 -0.01 -0.01 -0.09 -0.04 2.09 1.94 2pa6B1 GLU 398 HB3 -0.01 -0.05 -0.09 -0.04 1.99 1.80 2pa6B1 GLU 398 HG2 0.00 0.14 -0.33 -0.04 2.34 2.10 2pa6B1 GLU 398 HG3 -0.01 -0.14 -0.03 -0.04 2.34 2.12 2pa6B1 ARG 399 H -0.01 0.43 -0.38 -0.55 8.46 7.94 2pa6B1 ARG 399 HA -0.08 0.19 0.94 -0.75 4.34 4.63 2pa6B1 ARG 399 HB2 0.03 0.10 0.11 -0.04 1.90 2.10 2pa6B1 ARG 399 HB3 0.00 0.16 0.19 -0.04 1.80 2.10 2pa6B1 ARG 399 HG2 0.01 -0.18 0.02 -0.04 1.67 1.47 2pa6B1 ARG 399 HG3 0.02 0.17 0.11 -0.04 1.67 1.93 2pa6B1 ARG 399 HD2 0.16 -0.08 -0.02 -0.04 3.22 3.24 2pa6B1 ARG 399 HD3 0.07 0.03 -0.14 -0.04 3.22 3.14 2pa6B1 THR 400 H 0.02 0.54 -0.00 -0.55 8.28 8.29 2pa6B1 THR 400 HA 0.24 0.05 0.28 -0.75 4.39 4.20 2pa6B1 THR 400 HB 0.07 -0.00 -0.05 -0.04 4.32 4.29 2pa6B1 THR 400 HG23 0.05 0.04 -0.28 -0.04 1.22 0.99 2pa6B1 ALA 401 H -0.01 0.46 -0.38 -0.55 8.40 7.93 2pa6B1 ALA 401 HA 0.01 0.02 0.39 -0.75 4.34 4.00 2pa6B1 ALA 401 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 2pa6B1 LYS 402 H -0.13 0.43 -0.35 -0.55 8.42 7.81 2pa6B1 LYS 402 HA -0.08 -0.02 0.49 -0.75 4.32 3.96 2pa6B1 LYS 402 HB2 -0.38 0.33 0.16 -0.04 1.87 1.95 2pa6B1 LYS 402 HB3 -0.28 -0.06 -0.08 -0.04 1.79 1.33 2pa6B1 LYS 402 HG2 -0.13 -0.03 0.02 -0.04 1.46 1.27 2pa6B1 LYS 402 HG3 -0.08 -0.19 0.05 -0.04 1.46 1.20 2pa6B1 LYS 402 HD2 -0.06 -0.09 -0.04 -0.04 1.69 1.45 2pa6B1 LYS 402 HD3 -0.11 0.25 0.15 -0.04 1.68 1.93 2pa6B1 LYS 402 HE2 -0.02 -0.12 0.11 -0.04 2.99 2.92 2pa6B1 LYS 402 HE3 -0.03 -0.19 0.13 -0.04 2.99 2.86 2pa6B1 TYR 403 H -0.27 0.38 -0.13 -0.55 8.29 7.72 2pa6B1 TYR 403 HA -0.02 0.02 0.38 -0.75 4.56 4.19 2pa6B1 TYR 403 HB2 -0.02 0.09 0.09 -0.04 3.06 3.18 2pa6B1 TYR 403 HB3 -0.03 -0.02 -0.02 -0.04 2.98 2.87 2pa6B1 TYR 403 HD2 -0.04 -0.06 -0.13 -0.04 7.15 6.88 2pa6B1 TYR 403 HE2 -0.06 0.08 -0.34 -0.04 6.85 6.49 2pa6B1 ASN 404 H 0.07 0.62 -0.22 -0.55 8.53 8.46 2pa6B1 ASN 404 HA 0.05 0.02 0.41 -0.75 4.76 4.50 2pa6B1 ASN 404 HB2 0.03 0.11 0.12 -0.04 2.88 3.09 2pa6B1 ASN 404 HB3 0.03 -0.04 -0.01 -0.04 2.79 2.74 2pa6B1 ASN 404 HD21 0.04 -0.04 -0.08 -0.04 7.03 6.91 2pa6B1 ASN 404 HD22 0.03 -0.02 -0.06 -0.04 7.74 7.64 2pa6B1 GLN 405 H 0.02 0.46 -0.25 -0.55 8.47 8.15 2pa6B1 GLN 405 HA 0.03 0.02 0.45 -0.75 4.36 4.11 2pa6B1 GLN 405 HB2 0.01 0.07 0.17 -0.04 2.15 2.36 2pa6B1 GLN 405 HB3 0.00 0.11 0.21 -0.04 2.02 2.31 2pa6B1 GLN 405 HG2 0.03 -0.02 0.04 -0.04 2.40 2.41 2pa6B1 GLN 405 HG3 0.04 -0.03 -0.16 -0.04 2.39 2.19 2pa6B1 GLN 405 HE21 0.08 0.04 0.01 -0.04 6.97 7.06 2pa6B1 GLN 405 HE22 0.10 -0.07 -0.01 -0.04 7.69 7.67 2pa6B1 LEU 406 H 0.03 0.58 -0.16 -0.55 8.37 8.27 2pa6B1 LEU 406 HA -0.00 0.01 0.38 -0.75 4.35 3.98 2pa6B1 LEU 406 HB2 0.08 0.15 0.14 -0.04 1.64 1.98 2pa6B1 LEU 406 HB3 0.05 -0.05 -0.00 -0.04 1.64 1.59 2pa6B1 LEU 406 HG 0.00 0.11 0.03 -0.04 1.64 1.74 2pa6B1 LEU 406 HD13 0.09 -0.01 -0.10 -0.04 0.93 0.87 2pa6B1 LEU 406 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 2pa6B1 ILE 407 H 0.04 0.54 -0.22 -0.55 8.25 8.06 2pa6B1 ILE 407 HA 0.00 -0.09 0.34 -0.75 4.18 3.68 2pa6B1 ILE 407 HB 0.03 0.17 0.17 -0.04 1.89 2.21 2pa6B1 ILE 407 HG12 -0.00 -0.15 -0.03 -0.04 1.49 1.26 2pa6B1 ILE 407 HG13 0.03 0.17 0.02 -0.04 1.21 1.38 2pa6B1 ILE 407 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 2pa6B1 ILE 407 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.78 2pa6B1 ARG 408 H 0.02 0.48 -0.22 -0.55 8.46 8.19 2pa6B1 ARG 408 HA 0.03 0.03 0.41 -0.75 4.34 4.05 2pa6B1 ARG 408 HB2 0.04 0.08 0.17 -0.04 1.90 2.16 2pa6B1 ARG 408 HB3 0.05 -0.04 0.02 -0.04 1.80 1.79 2pa6B1 ARG 408 HG2 0.03 -0.04 0.02 -0.04 1.67 1.64 2pa6B1 ARG 408 HG3 0.03 0.37 0.08 -0.04 1.67 2.11 2pa6B1 ARG 408 HD2 0.04 -0.05 -0.01 -0.04 3.22 3.16 2pa6B1 ARG 408 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 2pa6B1 ILE 409 H 0.01 0.62 -0.07 -0.55 8.25 8.26 2pa6B1 ILE 409 HA 0.02 0.00 0.43 -0.75 4.18 3.88 2pa6B1 ILE 409 HB -0.11 0.09 0.12 -0.04 1.89 1.96 2pa6B1 ILE 409 HG12 0.10 -0.08 0.01 -0.04 1.49 1.48 2pa6B1 ILE 409 HG13 0.04 0.15 0.06 -0.04 1.21 1.41 2pa6B1 ILE 409 HG23 -0.72 -0.00 -0.17 -0.04 0.93 -0.00 2pa6B1 ILE 409 HD13 -0.00 -0.04 -0.17 -0.04 0.88 0.62 2pa6B1 GLU 410 H -0.03 0.60 -0.15 -0.55 8.60 8.48 2pa6B1 GLU 410 HA -0.03 0.05 0.32 -0.75 4.29 3.87 2pa6B1 GLU 410 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 2pa6B1 GLU 410 HB3 -0.01 0.11 0.13 -0.04 1.99 2.18 2pa6B1 GLU 410 HG2 -0.00 0.08 -0.16 -0.04 2.34 2.22 2pa6B1 GLU 410 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 2pa6B1 GLN 411 H 0.01 0.40 -0.27 -0.55 8.47 8.06 2pa6B1 GLN 411 HA 0.02 0.04 0.47 -0.75 4.36 4.13 2pa6B1 GLN 411 HB2 0.03 0.10 0.15 -0.04 2.15 2.38 2pa6B1 GLN 411 HB3 0.02 -0.04 0.02 -0.04 2.02 1.99 2pa6B1 GLN 411 HG2 0.01 -0.07 0.02 -0.04 2.40 2.33 2pa6B1 GLN 411 HG3 0.01 0.27 0.10 -0.04 2.39 2.73 2pa6B1 GLN 411 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 2pa6B1 GLN 411 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 2pa6B1 GLU 412 H 0.05 0.48 -0.09 -0.55 8.60 8.49 2pa6B1 GLU 412 HA 0.07 0.01 0.43 -0.75 4.29 4.05 2pa6B1 GLU 412 HB2 0.10 -0.01 0.12 -0.04 2.09 2.27 2pa6B1 GLU 412 HB3 0.16 0.04 0.13 -0.04 1.99 2.28 2pa6B1 GLU 412 HG2 0.17 0.05 -0.09 -0.04 2.34 2.43 2pa6B1 GLU 412 HG3 0.10 -0.02 0.07 -0.04 2.34 2.45 2pa6B1 LEU 413 H 0.04 0.43 -0.30 -0.55 8.37 7.99 2pa6B1 LEU 413 HA 0.13 0.02 0.44 -0.75 4.35 4.18 2pa6B1 LEU 413 HB2 0.02 0.08 -0.00 -0.04 1.64 1.70 2pa6B1 LEU 413 HB3 0.07 0.12 -0.21 -0.04 1.64 1.58 2pa6B1 LEU 413 HG -0.07 -0.05 0.01 -0.04 1.64 1.49 2pa6B1 LEU 413 HD13 -0.11 -0.03 -0.11 -0.04 0.93 0.64 2pa6B1 LEU 413 HD23 0.19 0.04 0.11 -0.04 0.89 1.19 2pa6B1 GLY 414 H 0.04 0.29 -0.32 -0.55 8.43 7.90 2pa6B1 GLY 414 HA2 0.03 -0.01 0.36 -0.51 4.01 3.88 2pa6B1 GLY 414 HA3 0.04 0.10 0.60 -0.51 4.01 4.24 2pa6B1 LEU 415 H 0.04 0.56 -0.12 -0.55 8.37 8.31 2pa6B1 LEU 415 HA 0.03 0.10 0.86 -0.75 4.35 4.58 2pa6B1 LEU 415 HB2 0.01 0.04 0.18 -0.04 1.64 1.83 2pa6B1 LEU 415 HB3 -0.00 0.01 0.00 -0.04 1.64 1.60 2pa6B1 LEU 415 HG 0.01 0.01 0.02 -0.04 1.64 1.63 2pa6B1 LEU 415 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 2pa6B1 LEU 415 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2pa6B1 SER 416 H 0.05 0.23 0.15 -0.55 8.46 8.34 2pa6B1 SER 416 HA 0.17 0.27 0.84 -0.75 4.49 5.02 2pa6B1 SER 416 HB2 0.04 0.01 0.10 -0.04 3.95 4.07 2pa6B1 SER 416 HB3 0.04 0.04 -0.13 -0.04 3.93 3.84 2pa6B1 LYS 417 H 0.09 0.62 0.30 -0.55 8.42 8.87 2pa6B1 LYS 417 HA 0.08 0.16 0.92 -0.75 4.32 4.73 2pa6B1 LYS 417 HB2 0.17 0.03 -0.11 -0.04 1.87 1.92 2pa6B1 LYS 417 HB3 0.01 -0.02 0.01 -0.04 1.79 1.76 2pa6B1 LYS 417 HG2 -0.12 -0.04 -0.45 -0.04 1.46 0.80 2pa6B1 LYS 417 HG3 -0.01 0.03 -0.10 -0.04 1.46 1.34 2pa6B1 LYS 417 HD2 0.05 -0.06 -0.06 -0.04 1.69 1.58 2pa6B1 LYS 417 HD3 -0.16 0.06 -0.05 -0.04 1.68 1.48 2pa6B1 LYS 417 HE2 -0.17 0.05 -0.11 -0.04 2.99 2.72 2pa6B1 LYS 417 HE3 -0.06 -0.02 -0.09 -0.04 2.99 2.78 2pa6B1 TYR 418 H 0.14 0.24 0.07 -0.55 8.29 8.19 2pa6B1 TYR 418 HA -0.04 0.09 0.70 -0.75 4.56 4.55 2pa6B1 TYR 418 HB2 -0.02 -0.15 -0.13 -0.04 3.06 2.71 2pa6B1 TYR 418 HB3 -0.02 0.13 -0.11 -0.04 2.98 2.95 2pa6B1 TYR 418 HD2 -0.02 0.10 -0.25 -0.04 7.15 6.94 2pa6B1 TYR 418 HE2 -0.02 0.20 -0.16 -0.04 6.85 6.83 2pa6B1 ALA 419 H -0.34 0.58 0.17 -0.55 8.40 8.26 2pa6B1 ALA 419 HA -0.21 0.08 0.21 -0.75 4.34 3.67 2pa6B1 ALA 419 HB3 -0.19 0.00 -0.00 -0.04 1.41 1.18 2pa6B1 GLY 420 H -1.22 -0.02 -0.33 -0.55 8.43 6.31 2pa6B1 GLY 420 HA2 -0.19 0.10 0.32 -0.51 4.01 3.73 2pa6B1 GLY 420 HA3 -0.06 0.08 0.36 -0.51 4.01 3.88 2pa6B1 ARG 421 H 0.02 0.20 0.23 -0.55 8.46 8.35 2pa6B1 ARG 421 HA 0.18 0.03 0.53 -0.75 4.34 4.33 2pa6B1 ARG 421 HB2 0.01 0.03 0.09 -0.04 1.90 1.99 2pa6B1 ARG 421 HB3 0.02 -0.01 0.13 -0.04 1.80 1.90 2pa6B1 ARG 421 HG2 0.07 -0.06 -0.06 -0.04 1.67 1.57 2pa6B1 ARG 421 HG3 0.05 0.09 0.02 -0.04 1.67 1.79 2pa6B1 ARG 421 HD2 0.02 -0.00 0.01 -0.04 3.22 3.21 2pa6B1 ARG 421 HD3 0.03 -0.02 0.01 -0.04 3.22 3.20 2pa6B1 ASN 422 H -0.06 0.50 -0.30 -0.55 8.53 8.13 2pa6B1 ASN 422 HA -0.19 0.10 0.70 -0.75 4.76 4.61 2pa6B1 ASN 422 HB2 -0.10 0.16 0.09 -0.04 2.88 2.99 2pa6B1 ASN 422 HB3 -0.10 0.11 0.07 -0.04 2.79 2.84 2pa6B1 ASN 422 HD21 -0.03 -0.06 -0.02 -0.04 7.03 6.88 2pa6B1 ASN 422 HD22 -0.05 0.10 0.02 -0.04 7.74 7.76 2pa6B1 PHE 423 H -0.09 0.21 -0.69 -0.55 8.34 7.22 2pa6B1 PHE 423 HA -0.11 0.04 0.26 -0.75 4.62 4.06 2pa6B1 PHE 423 HB2 -0.06 0.01 -0.05 -0.04 3.15 3.01 2pa6B1 PHE 423 HB3 -0.11 0.14 0.02 -0.04 3.06 3.07 2pa6B1 PHE 423 HD2 -0.03 0.09 -0.20 -0.04 7.28 7.10 2pa6B1 PHE 423 HE2 -0.02 -0.03 -0.06 -0.04 7.38 7.23 2pa6B1 PHE 423 HZ -0.01 0.04 -0.02 -0.04 7.32 7.29 2pa6B1 ARG 424 H -0.72 0.05 -0.35 -0.55 8.46 6.89 2pa6B1 ARG 424 HA 0.04 0.00 0.44 -0.75 4.34 4.07 2pa6B1 ARG 424 HB2 -0.26 0.01 0.02 -0.04 1.90 1.63 2pa6B1 ARG 424 HB3 -0.09 0.06 -0.01 -0.04 1.80 1.72 2pa6B1 ARG 424 HG2 -0.10 -0.08 -0.05 -0.04 1.67 1.40 2pa6B1 ARG 424 HG3 -1.33 -0.05 -0.02 -0.04 1.67 0.22 2pa6B1 ARG 424 HD2 -0.22 -0.02 -0.02 -0.04 3.22 2.92 2pa6B1 ARG 424 HD3 -0.27 0.05 -0.02 -0.04 3.22 2.95 2pa6B1 CYS 425 H -0.12 0.06 -0.28 -0.55 8.50 7.61 2pa6B1 CYS 425 HA 0.05 0.24 0.71 -0.75 4.58 4.83 2pa6B1 CYS 425 HB2 0.02 0.07 -0.14 -0.04 2.97 2.87 2pa6B1 CYS 425 HB3 -0.02 -0.06 0.13 -0.04 2.97 2.98 2pa6B1 PRO 426 HA -0.14 0.11 0.50 -0.51 4.44 4.40 2pa6B1 PRO 426 HB2 -0.39 -0.10 0.13 -0.04 2.28 1.88 2pa6B1 PRO 426 HB3 -0.18 0.00 0.03 -0.04 2.02 1.83 2pa6B1 PRO 426 HG2 -0.27 0.01 -0.05 -0.04 2.03 1.67 2pa6B1 PRO 426 HG3 -0.13 -0.04 -0.16 -0.04 2.03 1.66 2pa6B1 PRO 426 HD2 0.08 0.14 0.02 -0.04 3.68 3.88 2pa6B1 PRO 426 HD3 -0.01 0.24 -0.31 -0.04 3.65 3.53 2pa6B1 PHE 427 H 0.10 0.49 -0.53 -0.55 8.34 7.85 2pa6B1 PHE 427 HA -0.01 0.20 0.62 -0.75 4.62 4.68 2pa6B1 PHE 427 HB2 -0.06 0.02 -0.07 -0.04 3.15 2.99 2pa6B1 PHE 427 HB3 -0.02 -0.03 0.01 -0.04 3.06 2.97 2pa6B1 PHE 427 HD2 -0.06 -0.06 -0.17 -0.04 7.28 6.95 2pa6B1 PHE 427 HE2 -0.09 0.08 -0.02 -0.04 7.38 7.31 2pa6B1 PHE 427 HZ -0.19 0.03 0.00 -0.04 7.32 7.12