============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. HIS 2 0.900 61.033 49.168 10.777 -99.200 -91.000 PHE 10 1.000 45.947 39.629 19.900 -99.200 -91.000 HIS 17 0.900 40.286 31.144 22.174 -99.200 -91.000 TYR 18 0.840 34.213 33.284 15.435 -99.200 -91.000 HIS 27 0.900 25.795 23.252 20.250 -99.200 -91.000 HIS 32 0.900 14.121 20.639 18.373 -99.200 -91.000 HIS 50 0.900 6.169 27.553 25.400 -99.200 -91.000 PHE 54 1.000 16.809 32.799 29.948 -99.200 -91.000 HIS 57 0.900 24.208 26.496 24.216 -99.200 -91.000 PHE 61 1.000 26.799 37.529 19.877 -99.200 -91.000 HIS 65 0.900 33.261 22.594 25.615 -99.200 -91.000 TYR 74 0.840 3.050 28.421 35.927 -99.200 -91.000 PHE 77 1.000 4.624 33.146 33.538 -99.200 -91.000 TRP 80 1.040 2.098 41.367 33.608 -99.200 -91.000 TRP6 80 1.020 3.502 43.257 33.437 -99.200 -91.000 PHE 98 1.000 12.206 21.410 35.594 -99.200 -91.000 TYR 112 0.840 13.000 23.876 45.438 -99.200 -91.000 PHE 122 1.000 18.691 20.365 34.332 -99.200 -91.000 HIS 130 0.900 24.759 25.039 35.785 -99.200 -91.000 PHE 154 1.000 30.577 39.505 8.139 -99.200 -91.000 PHE 157 1.000 32.286 43.309 12.789 -99.200 -91.000 TYR 158 0.840 27.586 42.648 14.070 -99.200 -91.000 TYR 161 0.840 33.422 43.792 19.461 -99.200 -91.000 HIS 163 0.900 35.519 32.956 21.313 -99.200 -91.000 TRP 168 1.040 40.589 40.961 28.324 -99.200 -91.000 TRP6 168 1.020 38.925 42.511 29.009 -99.200 -91.000 PHE 182 1.000 31.352 44.993 34.394 -99.200 -91.000 PHE 185 1.000 22.012 40.997 28.672 -99.200 -91.000 PHE 204 1.000 19.194 47.706 18.399 -99.200 -91.000 PHE 211 1.000 4.205 47.374 30.591 -99.200 -91.000 PHE 226 1.000 24.150 48.630 10.723 -99.200 -91.000 TYR 232 0.840 32.864 45.688 8.522 -99.200 -91.000 HIS 236 0.900 30.242 38.307 4.540 -99.200 -91.000 PHE 247 1.000 44.704 44.331 16.682 -99.200 -91.000 PHE 248 1.000 39.198 50.759 13.956 -99.200 -91.000 PHE 253 1.000 35.365 45.649 25.144 -99.200 -91.000 TYR 256 0.840 32.990 53.852 24.484 -99.200 -91.000 TYR 257 0.840 32.819 49.941 27.611 -99.200 -91.000 TYR 260 0.840 30.999 55.373 29.039 -99.200 -91.000 PHE 262 1.000 31.407 52.546 33.007 -99.200 -91.000 HIS 271 0.900 20.422 58.939 24.353 -99.200 -91.000 HIS 275 0.900 24.176 62.649 33.844 -99.200 -91.000 TYR 279 0.840 19.069 53.221 34.280 -99.200 -91.000 HIS 286 0.900 10.071 49.574 32.588 -99.200 -91.000 TRP 298 1.040 0.572 41.409 42.285 -99.200 -91.000 TRP6 298 1.020 1.432 41.488 44.499 -99.200 -91.000 HIS 301 0.900 -3.678 34.606 41.961 -99.200 -91.000 HIS 305 0.900 -6.902 31.177 41.461 -99.200 -91.000 PHE 316 1.000 1.617 46.774 44.037 -99.200 -91.000 TYR 333 0.840 31.953 49.334 36.501 -99.200 -91.000 PHE 338 1.000 18.921 44.632 24.683 -99.200 -91.000 TYR 341 0.840 14.004 51.198 29.750 -99.200 -91.000 HIS 355 0.900 40.526 41.991 38.417 -99.200 -91.000 PHE 360 1.000 37.151 47.009 30.123 -99.200 -91.000 PHE 376 1.000 44.404 34.095 21.805 -99.200 -91.000 PHE 380 1.000 42.303 36.870 24.165 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hj1B1 GLY -1 HA2 0.04 -0.00 0.18 -0.51 4.01 3.72 3hj1B1 GLY -1 HA3 0.05 -0.11 0.23 -0.51 4.01 3.68 3hj1B1 HIS 0 H 0.16 0.09 0.11 -0.55 8.41 8.23 3hj1B1 HIS 0 HA 0.01 -0.04 0.36 -0.75 4.63 4.21 3hj1B1 HIS 0 HB2 0.00 0.12 -0.44 -0.04 3.26 2.90 3hj1B1 HIS 0 HB3 0.00 0.02 0.25 -0.04 3.20 3.43 3hj1B1 HIS 0 HD2 0.00 0.01 0.04 -0.04 6.97 6.98 3hj1B1 HIS 0 HE1 0.00 -0.00 0.02 -0.04 7.75 7.73 3hj1B1 MET 1 H 0.05 0.02 -0.24 -0.55 8.47 7.76 3hj1B1 MET 1 HA 0.02 0.28 0.81 -0.75 4.52 4.88 3hj1B1 MET 1 HB2 0.03 -0.04 -0.02 -0.04 2.15 2.07 3hj1B1 MET 1 HB3 0.02 -0.03 0.11 -0.04 2.03 2.08 3hj1B1 MET 1 HG2 0.03 0.05 -0.04 -0.04 2.63 2.63 3hj1B1 MET 1 HG3 0.04 0.14 -0.16 -0.04 2.56 2.53 3hj1B1 MET 1 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 3hj1B1 ASN 2 H -0.02 -0.00 -0.21 -0.55 8.53 7.75 3hj1B1 ASN 2 HA -0.00 0.02 0.45 -0.75 4.76 4.48 3hj1B1 ASN 2 HB2 -0.02 -0.00 0.12 -0.04 2.88 2.94 3hj1B1 ASN 2 HB3 -0.06 0.03 0.07 -0.04 2.79 2.79 3hj1B1 ASN 2 HD21 -0.00 0.66 0.24 -0.04 7.03 7.88 3hj1B1 ASN 2 HD22 -0.00 -0.05 0.09 -0.04 7.74 7.74 3hj1B1 VAL 3 H -0.00 0.13 0.21 -0.55 8.24 8.03 3hj1B1 VAL 3 HA -0.02 0.14 0.79 -0.75 4.13 4.29 3hj1B1 VAL 3 HB -0.00 0.24 -0.22 -0.04 2.12 2.10 3hj1B1 VAL 3 HG13 0.01 -0.01 0.03 -0.04 0.97 0.95 3hj1B1 VAL 3 HG23 -0.01 -0.01 0.08 -0.04 0.95 0.96 3hj1B1 ALA 4 H -0.00 0.16 0.07 -0.55 8.40 8.09 3hj1B1 ALA 4 HA 0.04 0.07 0.41 -0.75 4.34 4.11 3hj1B1 ALA 4 HB3 0.01 0.07 0.05 -0.04 1.41 1.49 3hj1B1 LYS 5 H -0.04 0.13 -0.15 -0.55 8.42 7.81 3hj1B1 LYS 5 HA -0.12 0.10 0.43 -0.75 4.32 3.98 3hj1B1 LYS 5 HB2 -0.10 0.08 0.04 -0.04 1.87 1.85 3hj1B1 LYS 5 HB3 -0.09 -0.03 0.03 -0.04 1.79 1.66 3hj1B1 LYS 5 HG2 -0.47 -0.05 -0.12 -0.04 1.46 0.77 3hj1B1 LYS 5 HG3 -0.51 0.08 0.02 -0.04 1.46 1.01 3hj1B1 LYS 5 HD2 -0.06 0.01 -0.03 -0.04 1.69 1.56 3hj1B1 LYS 5 HD3 -0.11 -0.02 -0.09 -0.04 1.68 1.41 3hj1B1 LYS 5 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.85 3hj1B1 LYS 5 HE3 0.12 0.06 -0.01 -0.04 2.99 3.12 3hj1B1 ARG 6 H -0.04 0.13 -0.23 -0.55 8.46 7.77 3hj1B1 ARG 6 HA -0.05 0.07 0.43 -0.75 4.34 4.03 3hj1B1 ARG 6 HB2 -0.02 0.00 0.11 -0.04 1.90 1.95 3hj1B1 ARG 6 HB3 -0.01 0.11 0.07 -0.04 1.80 1.94 3hj1B1 ARG 6 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.59 3hj1B1 ARG 6 HG3 -0.02 0.01 0.04 -0.04 1.67 1.66 3hj1B1 ARG 6 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.10 3hj1B1 ARG 6 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.17 3hj1B1 GLU 7 H 0.03 0.51 -0.12 -0.55 8.60 8.47 3hj1B1 GLU 7 HA 0.01 0.03 0.40 -0.75 4.29 3.98 3hj1B1 GLU 7 HB2 0.06 0.12 0.12 -0.04 2.09 2.35 3hj1B1 GLU 7 HB3 0.05 -0.05 0.01 -0.04 1.99 1.96 3hj1B1 GLU 7 HG2 0.02 0.06 0.02 -0.04 2.34 2.39 3hj1B1 GLU 7 HG3 0.03 0.00 0.00 -0.04 2.34 2.33 3hj1B1 PHE 8 H 0.18 0.57 -0.15 -0.55 8.34 8.40 3hj1B1 PHE 8 HA 0.13 -0.08 0.47 -0.75 4.62 4.39 3hj1B1 PHE 8 HB2 0.08 0.02 -0.00 -0.04 3.15 3.21 3hj1B1 PHE 8 HB3 -0.03 0.14 0.14 -0.04 3.06 3.27 3hj1B1 PHE 8 HD2 0.16 -0.06 -0.20 -0.04 7.28 7.14 3hj1B1 PHE 8 HE2 0.37 0.01 -0.08 -0.04 7.38 7.64 3hj1B1 PHE 8 HZ 0.28 0.05 -0.08 -0.04 7.32 7.53 3hj1B1 ILE 9 H 0.09 0.57 -0.11 -0.55 8.25 8.25 3hj1B1 ILE 9 HA 0.05 0.03 0.47 -0.75 4.18 3.98 3hj1B1 ILE 9 HB -0.03 0.11 0.14 -0.04 1.89 2.06 3hj1B1 ILE 9 HG12 0.08 0.05 -0.00 -0.04 1.49 1.58 3hj1B1 ILE 9 HG13 -0.23 0.01 0.06 -0.04 1.21 1.01 3hj1B1 ILE 9 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 3hj1B1 ILE 9 HD13 -0.26 -0.02 -0.08 -0.04 0.88 0.48 3hj1B1 ARG 10 H -0.01 0.52 -0.16 -0.55 8.46 8.26 3hj1B1 ARG 10 HA -0.03 -0.01 0.46 -0.75 4.34 4.01 3hj1B1 ARG 10 HB2 -0.02 0.09 0.14 -0.04 1.90 2.07 3hj1B1 ARG 10 HB3 -0.03 0.09 0.18 -0.04 1.80 2.00 3hj1B1 ARG 10 HG2 -0.04 -0.01 -0.13 -0.04 1.67 1.45 3hj1B1 ARG 10 HG3 -0.02 -0.06 0.02 -0.04 1.67 1.57 3hj1B1 ARG 10 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3hj1B1 ARG 10 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.17 3hj1B1 GLY 11 H -0.09 0.75 -0.05 -0.55 8.43 8.50 3hj1B1 GLY 11 HA2 -0.25 -0.00 0.36 -0.51 4.01 3.61 3hj1B1 GLY 11 HA3 -0.33 0.02 0.33 -0.51 4.01 3.52 3hj1B1 MET 12 H -0.24 0.53 -0.22 -0.55 8.47 7.99 3hj1B1 MET 12 HA -0.26 0.03 0.44 -0.75 4.52 3.97 3hj1B1 MET 12 HB2 0.04 -0.03 0.05 -0.04 2.15 2.17 3hj1B1 MET 12 HB3 -0.30 0.07 0.11 -0.04 2.03 1.86 3hj1B1 MET 12 HG2 -0.05 0.13 0.26 -0.04 2.63 2.93 3hj1B1 MET 12 HG3 0.05 -0.02 -0.13 -0.04 2.56 2.42 3hj1B1 MET 12 HE3 0.23 -0.02 -0.05 -0.04 2.10 2.22 3hj1B1 MET 13 H -0.03 0.61 -0.02 -0.55 8.47 8.48 3hj1B1 MET 13 HA 0.13 0.04 0.62 -0.75 4.52 4.55 3hj1B1 MET 13 HB2 0.02 0.12 0.13 -0.04 2.15 2.37 3hj1B1 MET 13 HB3 0.08 -0.09 0.08 -0.04 2.03 2.06 3hj1B1 MET 13 HG2 0.04 0.18 0.14 -0.04 2.63 2.95 3hj1B1 MET 13 HG3 0.05 0.08 0.11 -0.04 2.56 2.76 3hj1B1 MET 13 HE3 0.04 -0.01 0.01 -0.04 2.10 2.10 3hj1B1 ALA 14 H -0.08 0.47 -0.26 -0.55 8.40 7.98 3hj1B1 ALA 14 HA -0.04 0.03 0.62 -0.75 4.34 4.19 3hj1B1 ALA 14 HB3 -0.10 0.02 0.08 -0.04 1.41 1.36 3hj1B1 HIS 15 H -0.11 0.53 -0.07 -0.55 8.41 8.22 3hj1B1 HIS 15 HA -0.10 0.02 0.44 -0.75 4.63 4.23 3hj1B1 HIS 15 HB2 -0.50 0.09 0.16 -0.04 3.26 2.97 3hj1B1 HIS 15 HB3 0.01 0.10 0.11 -0.04 3.20 3.36 3hj1B1 HIS 15 HD2 -0.07 -0.03 -0.02 -0.04 6.97 6.80 3hj1B1 HIS 15 HE1 0.12 -0.01 -0.05 -0.04 7.75 7.76 3hj1B1 TYR 16 H 0.21 0.52 -0.16 -0.55 8.29 8.32 3hj1B1 TYR 16 HA -0.42 0.02 0.39 -0.75 4.56 3.80 3hj1B1 TYR 16 HB2 0.11 0.00 0.14 -0.04 3.06 3.27 3hj1B1 TYR 16 HB3 0.01 0.08 0.21 -0.04 2.98 3.24 3hj1B1 TYR 16 HD2 -0.08 0.01 -0.03 -0.04 7.15 7.01 3hj1B1 TYR 16 HE2 0.04 -0.00 -0.12 -0.04 6.85 6.73 3hj1B1 ARG 17 H -0.03 0.50 -0.16 -0.55 8.46 8.21 3hj1B1 ARG 17 HA -0.44 -0.01 0.30 -0.75 4.34 3.43 3hj1B1 ARG 17 HB2 -0.08 0.05 0.19 -0.04 1.90 2.01 3hj1B1 ARG 17 HB3 -0.11 -0.04 0.03 -0.04 1.80 1.64 3hj1B1 ARG 17 HG2 0.07 0.22 0.15 -0.04 1.67 2.07 3hj1B1 ARG 17 HG3 0.00 -0.10 0.03 -0.04 1.67 1.56 3hj1B1 ARG 17 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.16 3hj1B1 ARG 17 HD3 -0.17 0.02 0.01 -0.04 3.22 3.04 3hj1B1 ALA 18 H -0.17 0.63 -0.18 -0.55 8.40 8.13 3hj1B1 ALA 18 HA -0.14 -0.01 0.51 -0.75 4.34 3.95 3hj1B1 ALA 18 HB3 -0.17 -0.01 0.08 -0.04 1.41 1.26 3hj1B1 SER 19 H -0.31 0.48 -0.28 -0.55 8.46 7.81 3hj1B1 SER 19 HA -0.14 -0.04 0.44 -0.75 4.49 4.01 3hj1B1 SER 19 HB2 -0.10 -0.18 0.07 -0.04 3.95 3.70 3hj1B1 SER 19 HB3 -0.32 0.10 0.10 -0.04 3.93 3.77 3hj1B1 LEU 20 H -0.32 0.25 -0.33 -0.55 8.37 7.42 3hj1B1 LEU 20 HA -0.20 0.10 0.53 -0.75 4.35 4.03 3hj1B1 LEU 20 HB2 -0.29 0.16 0.12 -0.04 1.64 1.59 3hj1B1 LEU 20 HB3 -0.17 0.05 -0.08 -0.04 1.64 1.40 3hj1B1 LEU 20 HG -0.81 0.01 -0.05 -0.04 1.64 0.75 3hj1B1 LEU 20 HD13 -0.18 -0.03 -0.01 -0.04 0.93 0.66 3hj1B1 LEU 20 HD23 -0.05 -0.00 0.02 -0.04 0.89 0.81 3hj1B1 PRO 21 HA -0.26 0.04 0.49 -0.51 4.44 4.20 3hj1B1 PRO 21 HB2 -0.08 -0.01 0.01 -0.04 2.28 2.16 3hj1B1 PRO 21 HB3 -0.71 -0.07 0.02 -0.04 2.02 1.22 3hj1B1 PRO 21 HG2 -0.07 -0.01 -0.03 -0.04 2.03 1.87 3hj1B1 PRO 21 HG3 -0.30 -0.05 -0.28 -0.04 2.03 1.36 3hj1B1 PRO 21 HD2 -0.08 0.03 0.23 -0.04 3.68 3.82 3hj1B1 PRO 21 HD3 -0.12 0.44 0.34 -0.04 3.65 4.27 3hj1B1 PRO 22 HA -0.03 0.19 0.46 -0.51 4.44 4.55 3hj1B1 PRO 22 HB2 0.00 -0.13 0.06 -0.04 2.28 2.17 3hj1B1 PRO 22 HB3 -0.03 0.10 0.15 -0.04 2.02 2.20 3hj1B1 PRO 22 HG2 0.04 -0.10 0.02 -0.04 2.03 1.95 3hj1B1 PRO 22 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 3hj1B1 PRO 22 HD2 -0.17 0.02 0.24 -0.04 3.68 3.73 3hj1B1 PRO 22 HD3 -0.12 0.27 0.21 -0.04 3.65 3.97 3hj1B1 PRO 23 HA 0.02 0.13 0.39 -0.51 4.44 4.47 3hj1B1 PRO 23 HB2 0.01 -0.02 0.09 -0.04 2.28 2.32 3hj1B1 PRO 23 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 3hj1B1 PRO 23 HG2 -0.00 0.04 0.11 -0.04 2.03 2.14 3hj1B1 PRO 23 HG3 -0.00 0.09 0.12 -0.04 2.03 2.20 3hj1B1 PRO 23 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 3hj1B1 PRO 23 HD3 -0.01 0.21 0.23 -0.04 3.65 4.04 3hj1B1 GLU 24 H 0.03 0.14 -0.24 -0.55 8.60 7.98 3hj1B1 GLU 24 HA 0.02 0.13 0.47 -0.75 4.29 4.16 3hj1B1 GLU 24 HB2 0.02 0.05 0.03 -0.04 2.09 2.15 3hj1B1 GLU 24 HB3 0.01 -0.04 0.14 -0.04 1.99 2.07 3hj1B1 GLU 24 HG2 0.01 0.02 -0.05 -0.04 2.34 2.27 3hj1B1 GLU 24 HG3 0.01 0.03 0.01 -0.04 2.34 2.34 3hj1B1 HIS 25 H 0.12 0.66 -0.50 -0.55 8.41 8.14 3hj1B1 HIS 25 HA -0.01 0.02 0.30 -0.75 4.63 4.18 3hj1B1 HIS 25 HB2 -0.01 0.10 0.03 -0.04 3.26 3.34 3hj1B1 HIS 25 HB3 0.01 0.08 -0.01 -0.04 3.20 3.24 3hj1B1 HIS 25 HD2 0.10 0.04 -0.14 -0.04 6.97 6.93 3hj1B1 HIS 25 HE1 0.00 0.17 0.09 -0.04 7.75 7.96 3hj1B1 SER 26 H 0.06 0.28 -0.11 -0.55 8.46 8.15 3hj1B1 SER 26 HA -0.03 0.08 0.43 -0.75 4.49 4.22 3hj1B1 SER 26 HB2 -0.00 0.01 0.05 -0.04 3.95 3.96 3hj1B1 SER 26 HB3 0.03 0.09 0.09 -0.04 3.93 4.10 3hj1B1 VAL 27 H -0.00 0.18 -0.32 -0.55 8.24 7.54 3hj1B1 VAL 27 HA 0.05 0.04 0.48 -0.75 4.13 3.95 3hj1B1 VAL 27 HB 0.00 0.18 0.13 -0.04 2.12 2.39 3hj1B1 VAL 27 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.87 3hj1B1 VAL 27 HG23 0.01 -0.00 0.02 -0.04 0.95 0.94 3hj1B1 VAL 28 H -0.07 0.44 -0.06 -0.55 8.24 8.00 3hj1B1 VAL 28 HA -0.07 0.01 0.41 -0.75 4.13 3.72 3hj1B1 VAL 28 HB -0.25 0.14 0.19 -0.04 2.12 2.15 3hj1B1 VAL 28 HG13 -0.11 -0.01 -0.10 -0.04 0.97 0.71 3hj1B1 VAL 28 HG23 -0.02 0.04 0.01 -0.04 0.95 0.94 3hj1B1 ILE 29 H -0.27 0.65 -0.12 -0.55 8.25 7.96 3hj1B1 ILE 29 HA -0.22 -0.01 0.41 -0.75 4.18 3.61 3hj1B1 ILE 29 HB -0.17 0.10 0.13 -0.04 1.89 1.92 3hj1B1 ILE 29 HG12 -0.92 0.16 0.04 -0.04 1.49 0.73 3hj1B1 ILE 29 HG13 -0.30 0.01 -0.03 -0.04 1.21 0.85 3hj1B1 ILE 29 HG23 -0.09 -0.01 -0.13 -0.04 0.93 0.66 3hj1B1 ILE 29 HD13 -0.61 -0.01 -0.06 -0.04 0.88 0.16 3hj1B1 HIS 30 H 0.04 0.62 -0.09 -0.55 8.41 8.43 3hj1B1 HIS 30 HA -0.05 -0.02 0.51 -0.75 4.63 4.32 3hj1B1 HIS 30 HB2 -0.04 0.07 0.15 -0.04 3.26 3.40 3hj1B1 HIS 30 HB3 -0.05 0.12 0.21 -0.04 3.20 3.43 3hj1B1 HIS 30 HD2 -0.02 0.01 -0.04 -0.04 6.97 6.87 3hj1B1 HIS 30 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 3hj1B1 GLU 31 H -0.05 0.67 -0.11 -0.55 8.60 8.56 3hj1B1 GLU 31 HA -0.22 0.01 0.52 -0.75 4.29 3.85 3hj1B1 GLU 31 HB2 -0.07 0.16 0.12 -0.04 2.09 2.26 3hj1B1 GLU 31 HB3 -0.08 -0.06 0.02 -0.04 1.99 1.84 3hj1B1 GLU 31 HG2 -0.03 0.21 0.08 -0.04 2.34 2.55 3hj1B1 GLU 31 HG3 -0.04 -0.04 -0.02 -0.04 2.34 2.21 3hj1B1 LEU 32 H -0.09 0.49 -0.21 -0.55 8.37 8.01 3hj1B1 LEU 32 HA -0.04 -0.01 0.52 -0.75 4.35 4.06 3hj1B1 LEU 32 HB2 -0.08 0.02 0.10 -0.04 1.64 1.63 3hj1B1 LEU 32 HB3 -0.10 0.19 0.19 -0.04 1.64 1.88 3hj1B1 LEU 32 HG -0.02 -0.01 -0.28 -0.04 1.64 1.29 3hj1B1 LEU 32 HD13 0.05 -0.03 0.01 -0.04 0.93 0.92 3hj1B1 LEU 32 HD23 -0.10 -0.00 -0.07 -0.04 0.89 0.68 3hj1B1 GLN 33 H -0.07 0.61 -0.08 -0.55 8.47 8.38 3hj1B1 GLN 33 HA -0.02 -0.04 0.39 -0.75 4.36 3.94 3hj1B1 GLN 33 HB2 -0.01 0.01 0.11 -0.04 2.15 2.21 3hj1B1 GLN 33 HB3 -0.03 0.19 0.17 -0.04 2.02 2.31 3hj1B1 GLN 33 HG2 -0.03 -0.10 -0.03 -0.04 2.40 2.20 3hj1B1 GLN 33 HG3 -0.00 -0.05 -0.00 -0.04 2.39 2.30 3hj1B1 GLN 33 HE21 -0.07 -0.04 -0.00 -0.04 6.97 6.82 3hj1B1 GLN 33 HE22 -0.11 0.27 0.10 -0.04 7.69 7.91 3hj1B1 LYS 34 H -0.16 0.49 -0.22 -0.55 8.42 7.97 3hj1B1 LYS 34 HA -0.08 0.01 0.44 -0.75 4.32 3.93 3hj1B1 LYS 34 HB2 -0.18 0.11 0.15 -0.04 1.87 1.90 3hj1B1 LYS 34 HB3 -0.11 -0.03 -0.03 -0.04 1.79 1.58 3hj1B1 LYS 34 HG2 -0.14 -0.04 0.02 -0.04 1.46 1.26 3hj1B1 LYS 34 HG3 -0.32 0.03 0.03 -0.04 1.46 1.16 3hj1B1 LYS 34 HD2 -0.60 -0.03 -0.06 -0.04 1.69 0.96 3hj1B1 LYS 34 HD3 -0.45 0.01 -0.06 -0.04 1.68 1.14 3hj1B1 LYS 34 HE2 -0.11 0.01 -0.02 -0.04 2.99 2.83 3hj1B1 LYS 34 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.83 3hj1B1 ARG 35 H -0.07 0.52 -0.14 -0.55 8.46 8.22 3hj1B1 ARG 35 HA -0.06 0.05 0.51 -0.75 4.34 4.09 3hj1B1 ARG 35 HB2 -0.04 0.13 0.21 -0.04 1.90 2.16 3hj1B1 ARG 35 HB3 -0.04 -0.04 -0.12 -0.04 1.80 1.55 3hj1B1 ARG 35 HG2 -0.06 0.01 0.04 -0.04 1.67 1.62 3hj1B1 ARG 35 HG3 -0.05 0.07 0.04 -0.04 1.67 1.69 3hj1B1 ARG 35 HD2 -0.05 -0.01 -0.05 -0.04 3.22 3.06 3hj1B1 ARG 35 HD3 -0.04 0.04 -0.04 -0.04 3.22 3.14 3hj1B1 VAL 36 H 0.01 0.56 -0.15 -0.55 8.24 8.10 3hj1B1 VAL 36 HA 0.04 0.03 0.44 -0.75 4.13 3.88 3hj1B1 VAL 36 HB 0.08 0.10 0.05 -0.04 2.12 2.32 3hj1B1 VAL 36 HG13 0.32 -0.02 -0.15 -0.04 0.97 1.08 3hj1B1 VAL 36 HG23 0.21 0.04 -0.05 -0.04 0.95 1.11 3hj1B1 LEU 37 H 0.00 0.64 -0.15 -0.55 8.37 8.32 3hj1B1 LEU 37 HA 0.04 -0.05 0.39 -0.75 4.35 3.97 3hj1B1 LEU 37 HB2 -0.03 0.05 0.09 -0.04 1.64 1.71 3hj1B1 LEU 37 HB3 -0.03 0.16 0.12 -0.04 1.64 1.85 3hj1B1 LEU 37 HG -0.00 0.01 -0.19 -0.04 1.64 1.42 3hj1B1 LEU 37 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 3hj1B1 LEU 37 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.80 3hj1B1 ASP 38 H -0.03 0.49 -0.32 -0.55 8.40 7.99 3hj1B1 ASP 38 HA -0.03 -0.01 0.41 -0.75 4.63 4.25 3hj1B1 ASP 38 HB2 -0.06 0.23 0.22 -0.04 2.71 3.05 3hj1B1 ASP 38 HB3 -0.06 -0.04 -0.00 -0.04 2.70 2.56 3hj1B1 ILE 39 H -0.09 0.41 -0.21 -0.55 8.25 7.82 3hj1B1 ILE 39 HA -0.20 0.05 0.33 -0.75 4.18 3.61 3hj1B1 ILE 39 HB -0.32 0.06 0.12 -0.04 1.89 1.71 3hj1B1 ILE 39 HG12 -0.32 0.06 -0.12 -0.04 1.49 1.07 3hj1B1 ILE 39 HG13 -0.20 0.08 0.01 -0.04 1.21 1.07 3hj1B1 ILE 39 HG23 -0.95 -0.05 -0.22 -0.04 0.93 -0.33 3hj1B1 ILE 39 HD13 -0.35 -0.04 -0.09 -0.04 0.88 0.35 3hj1B1 GLY 40 H 0.09 0.71 -0.10 -0.55 8.43 8.58 3hj1B1 GLY 40 HA2 0.34 -0.05 0.30 -0.51 4.01 4.10 3hj1B1 GLY 40 HA3 0.19 0.01 0.24 -0.51 4.01 3.94 3hj1B1 MET 41 H 0.02 0.59 -0.28 -0.55 8.47 8.25 3hj1B1 MET 41 HA 0.04 -0.02 0.40 -0.75 4.52 4.19 3hj1B1 MET 41 HB2 -0.00 0.13 0.11 -0.04 2.15 2.35 3hj1B1 MET 41 HB3 0.01 -0.07 0.08 -0.04 2.03 2.01 3hj1B1 MET 41 HG2 0.04 -0.13 0.03 -0.04 2.63 2.52 3hj1B1 MET 41 HG3 0.02 0.22 0.00 -0.04 2.56 2.76 3hj1B1 MET 41 HE3 -0.01 0.00 -0.07 -0.04 2.10 1.98 3hj1B1 LEU 42 H -0.03 0.39 -0.36 -0.55 8.37 7.82 3hj1B1 LEU 42 HA -0.02 0.05 0.66 -0.75 4.35 4.28 3hj1B1 LEU 42 HB2 -0.09 0.18 0.13 -0.04 1.64 1.82 3hj1B1 LEU 42 HB3 -0.06 -0.08 0.04 -0.04 1.64 1.49 3hj1B1 LEU 42 HG -0.06 0.16 0.04 -0.04 1.64 1.75 3hj1B1 LEU 42 HD13 -0.09 -0.03 -0.00 -0.04 0.93 0.77 3hj1B1 LEU 42 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 3hj1B1 ALA 43 H 0.03 0.34 -0.22 -0.55 8.40 7.99 3hj1B1 ALA 43 HA -0.01 0.09 0.34 -0.75 4.34 4.01 3hj1B1 ALA 43 HB3 0.09 -0.00 -0.06 -0.04 1.41 1.40 3hj1B1 VAL 44 H 0.04 0.47 0.02 -0.55 8.24 8.22 3hj1B1 VAL 44 HA -0.02 0.12 0.81 -0.75 4.13 4.28 3hj1B1 VAL 44 HB -0.03 -0.07 0.02 -0.04 2.12 2.00 3hj1B1 VAL 44 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.69 3hj1B1 VAL 44 HG23 0.13 0.07 -0.26 -0.04 0.95 0.85 3hj1B1 ASN 45 H 0.03 0.10 0.12 -0.55 8.53 8.23 3hj1B1 ASN 45 HA 0.05 0.18 0.67 -0.75 4.76 4.90 3hj1B1 ASN 45 HB2 0.07 -0.02 0.13 -0.04 2.88 3.02 3hj1B1 ASN 45 HB3 0.06 -0.01 0.05 -0.04 2.79 2.85 3hj1B1 ASN 45 HD21 0.02 0.04 -0.02 -0.04 7.03 7.03 3hj1B1 ASN 45 HD22 0.03 -0.03 0.04 -0.04 7.74 7.74 3hj1B1 LYS 46 H 0.06 0.17 0.17 -0.55 8.42 8.27 3hj1B1 LYS 46 HA 0.07 0.07 0.35 -0.75 4.32 4.05 3hj1B1 LYS 46 HB2 0.10 -0.08 -0.06 -0.04 1.87 1.78 3hj1B1 LYS 46 HB3 0.07 0.04 0.12 -0.04 1.79 1.97 3hj1B1 LYS 46 HG2 0.05 0.06 0.08 -0.04 1.46 1.62 3hj1B1 LYS 46 HG3 0.06 -0.04 -0.01 -0.04 1.46 1.43 3hj1B1 LYS 46 HD2 0.06 -0.04 0.00 -0.04 1.69 1.67 3hj1B1 LYS 46 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 3hj1B1 LYS 46 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 3hj1B1 LYS 46 HE3 0.04 -0.00 0.01 -0.04 2.99 2.99 3hj1B1 ALA 47 H 0.08 0.10 -0.18 -0.55 8.40 7.84 3hj1B1 ALA 47 HA 0.13 0.20 0.34 -0.75 4.34 4.26 3hj1B1 ALA 47 HB3 0.08 0.04 -0.20 -0.04 1.41 1.29 3hj1B1 HIS 48 H 0.11 0.49 0.26 -0.55 8.41 8.72 3hj1B1 HIS 48 HA 0.01 0.12 0.69 -0.75 4.63 4.69 3hj1B1 HIS 48 HB2 -0.00 0.14 -0.21 -0.04 3.26 3.15 3hj1B1 HIS 48 HB3 -0.05 -0.12 -0.02 -0.04 3.20 2.96 3hj1B1 HIS 48 HD2 -0.07 -0.10 -0.28 -0.04 6.97 6.48 3hj1B1 HIS 48 HE1 0.01 0.00 -0.04 -0.04 7.75 7.68 3hj1B1 VAL 49 H -0.42 0.25 0.09 -0.55 8.24 7.61 3hj1B1 VAL 49 HA -0.07 0.32 1.05 -0.75 4.13 4.68 3hj1B1 VAL 49 HB -0.07 0.02 0.06 -0.04 2.12 2.08 3hj1B1 VAL 49 HG13 -0.00 -0.02 -0.23 -0.04 0.97 0.67 3hj1B1 VAL 49 HG23 0.04 -0.01 -0.34 -0.04 0.95 0.60 3hj1B1 GLU 50 H -0.02 0.64 0.31 -0.55 8.60 8.99 3hj1B1 GLU 50 HA -0.02 0.17 0.90 -0.75 4.29 4.59 3hj1B1 GLU 50 HB2 0.03 -0.09 0.10 -0.04 2.09 2.09 3hj1B1 GLU 50 HB3 0.06 0.12 -0.00 -0.04 1.99 2.12 3hj1B1 GLU 50 HG2 0.10 -0.02 -0.26 -0.04 2.34 2.11 3hj1B1 GLU 50 HG3 0.11 -0.06 -0.08 -0.04 2.34 2.28 3hj1B1 LEU 51 H 0.04 0.17 0.12 -0.55 8.37 8.15 3hj1B1 LEU 51 HA 0.06 0.22 0.94 -0.75 4.35 4.81 3hj1B1 LEU 51 HB2 0.04 -0.01 0.09 -0.04 1.64 1.72 3hj1B1 LEU 51 HB3 0.04 0.00 -0.05 -0.04 1.64 1.59 3hj1B1 LEU 51 HG -0.03 0.02 -0.00 -0.04 1.64 1.59 3hj1B1 LEU 51 HD13 -0.00 0.00 -0.15 -0.04 0.93 0.74 3hj1B1 LEU 51 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.78 3hj1B1 PHE 52 H -0.10 0.80 0.31 -0.55 8.34 8.80 3hj1B1 PHE 52 HA 0.01 0.14 0.28 -0.75 4.62 4.29 3hj1B1 PHE 52 HB2 -0.04 0.01 -0.03 -0.04 3.15 3.06 3hj1B1 PHE 52 HB3 -0.03 0.10 -0.17 -0.04 3.06 2.92 3hj1B1 PHE 52 HD2 -0.07 0.04 -0.27 -0.04 7.28 6.94 3hj1B1 PHE 52 HE2 -0.09 0.04 -0.33 -0.04 7.38 6.96 3hj1B1 PHE 52 HZ -0.07 0.06 -0.13 -0.04 7.32 7.14 3hj1B1 GLY 53 H 0.23 0.16 0.13 -0.55 8.43 8.40 3hj1B1 GLY 53 HA2 0.05 0.05 0.34 -0.51 4.01 3.94 3hj1B1 GLY 53 HA3 -0.11 0.16 0.81 -0.51 4.01 4.35 3hj1B1 SER 54 H -0.01 0.23 0.14 -0.55 8.46 8.27 3hj1B1 SER 54 HA 0.09 -0.02 0.16 -0.75 4.49 3.96 3hj1B1 SER 54 HB2 0.00 0.14 -0.41 -0.04 3.95 3.64 3hj1B1 SER 54 HB3 0.08 0.03 0.03 -0.04 3.93 4.02 3hj1B1 HIS 55 H 0.01 0.14 -0.26 -0.55 8.41 7.76 3hj1B1 HIS 55 HA 0.08 0.17 0.44 -0.75 4.63 4.56 3hj1B1 HIS 55 HB2 0.00 -0.04 -0.03 -0.04 3.26 3.16 3hj1B1 HIS 55 HB3 0.03 0.03 -0.04 -0.04 3.20 3.18 3hj1B1 HIS 55 HD2 -0.00 0.03 -0.10 -0.04 6.97 6.86 3hj1B1 HIS 55 HE1 0.26 0.11 -0.04 -0.04 7.75 8.03 3hj1B1 VAL 56 H 0.09 0.21 -0.46 -0.55 8.24 7.52 3hj1B1 VAL 56 HA 0.07 0.21 0.71 -0.75 4.13 4.36 3hj1B1 VAL 56 HB 0.10 -0.06 -0.05 -0.04 2.12 2.07 3hj1B1 VAL 56 HG13 0.06 0.03 -0.22 -0.04 0.97 0.80 3hj1B1 VAL 56 HG23 0.09 0.06 -0.34 -0.04 0.95 0.71 3hj1B1 SER 57 H 0.06 0.32 0.01 -0.55 8.46 8.30 3hj1B1 SER 57 HA -0.03 0.09 0.39 -0.75 4.49 4.18 3hj1B1 SER 57 HB2 0.02 0.02 -0.11 -0.04 3.95 3.84 3hj1B1 SER 57 HB3 0.13 -0.06 0.04 -0.04 3.93 4.00 3hj1B1 GLY 58 H -0.01 0.35 -0.42 -0.55 8.43 7.80 3hj1B1 GLY 58 HA2 0.00 0.05 0.20 -0.51 4.01 3.75 3hj1B1 GLY 58 HA3 -0.11 0.18 0.62 -0.51 4.01 4.18 3hj1B1 PHE 59 H -0.05 -0.06 -0.35 -0.55 8.34 7.33 3hj1B1 PHE 59 HA 0.09 0.21 0.61 -0.75 4.62 4.78 3hj1B1 PHE 59 HB2 0.05 -0.15 0.09 -0.04 3.15 3.10 3hj1B1 PHE 59 HB3 0.06 0.00 0.07 -0.04 3.06 3.15 3hj1B1 PHE 59 HD2 0.08 -0.02 -0.08 -0.04 7.28 7.22 3hj1B1 PHE 59 HE2 0.08 -0.05 -0.27 -0.04 7.38 7.10 3hj1B1 PHE 59 HZ 0.04 0.00 -0.11 -0.04 7.32 7.21 3hj1B1 CYS 60 H 0.09 0.60 -0.26 -0.55 8.50 8.38 3hj1B1 CYS 60 HA 0.03 0.07 0.87 -0.75 4.58 4.79 3hj1B1 CYS 60 HB2 -0.31 0.05 -0.07 -0.04 2.97 2.60 3hj1B1 CYS 60 HB3 -0.16 -0.22 -0.64 -0.04 2.97 1.92 3hj1B1 THR 61 H -0.02 -0.03 0.16 -0.55 8.28 7.84 3hj1B1 THR 61 HA -0.08 0.63 0.89 -0.75 4.39 5.08 3hj1B1 THR 61 HB 0.04 0.15 0.21 -0.04 4.32 4.69 3hj1B1 THR 61 HG23 0.10 0.02 -0.03 -0.04 1.22 1.27 3hj1B1 PRO 62 HA -0.33 0.08 0.51 -0.51 4.44 4.19 3hj1B1 PRO 62 HB2 -0.43 0.03 -0.01 -0.04 2.28 1.82 3hj1B1 PRO 62 HB3 -0.22 -0.02 0.13 -0.04 2.02 1.87 3hj1B1 PRO 62 HG2 -0.22 0.09 0.04 -0.04 2.03 1.90 3hj1B1 PRO 62 HG3 -0.28 -0.01 0.07 -0.04 2.03 1.76 3hj1B1 PRO 62 HD2 -0.14 0.05 0.16 -0.04 3.68 3.71 3hj1B1 PRO 62 HD3 -0.16 0.48 0.04 -0.04 3.65 3.97 3hj1B1 HIS 63 H -0.05 0.06 -0.34 -0.55 8.41 7.54 3hj1B1 HIS 63 HA 0.08 0.19 0.61 -0.75 4.63 4.76 3hj1B1 HIS 63 HB2 0.02 -0.03 -0.05 -0.04 3.26 3.17 3hj1B1 HIS 63 HB3 0.04 -0.00 0.05 -0.04 3.20 3.24 3hj1B1 HIS 63 HD2 0.03 0.04 -0.04 -0.04 6.97 6.95 3hj1B1 HIS 63 HE1 -0.02 0.05 -0.01 -0.04 7.75 7.72 3hj1B1 SER 64 H 0.08 0.28 -0.31 -0.55 8.46 7.96 3hj1B1 SER 64 HA 0.06 -0.04 0.35 -0.75 4.49 4.09 3hj1B1 SER 64 HB2 -0.47 0.12 0.05 -0.04 3.95 3.61 3hj1B1 SER 64 HB3 -0.16 -0.05 0.08 -0.04 3.93 3.76 3hj1B1 ASP 65 H 0.06 -0.01 0.19 -0.55 8.40 8.10 3hj1B1 ASP 65 HA 0.12 0.17 0.80 -0.75 4.63 4.97 3hj1B1 ASP 65 HB2 0.10 0.27 0.20 -0.04 2.71 3.25 3hj1B1 ASP 65 HB3 0.15 -0.06 0.21 -0.04 2.70 2.96 3hj1B1 ALA 66 H -0.05 0.81 0.39 -0.55 8.40 9.00 3hj1B1 ALA 66 HA 0.09 0.09 0.97 -0.75 4.34 4.74 3hj1B1 ALA 66 HB3 -0.08 0.02 -0.02 -0.04 1.41 1.29 3hj1B1 ASP 67 H -0.23 0.31 0.24 -0.55 8.40 8.17 3hj1B1 ASP 67 HA -0.39 0.21 0.95 -0.75 4.63 4.65 3hj1B1 ASP 67 HB2 -1.20 0.07 -0.18 -0.04 2.71 1.36 3hj1B1 ASP 67 HB3 -1.92 -0.01 -0.07 -0.04 2.70 0.67 3hj1B1 ILE 68 H -0.18 0.78 0.41 -0.55 8.25 8.71 3hj1B1 ILE 68 HA 0.04 0.22 1.13 -0.75 4.18 4.81 3hj1B1 ILE 68 HB -0.04 0.02 -0.02 -0.04 1.89 1.80 3hj1B1 ILE 68 HG12 -0.02 0.02 -0.23 -0.04 1.49 1.22 3hj1B1 ILE 68 HG13 -0.11 -0.13 -1.01 -0.04 1.21 -0.08 3hj1B1 ILE 68 HG23 0.03 -0.01 -0.25 -0.04 0.93 0.66 3hj1B1 ILE 68 HD13 -0.06 -0.00 -0.22 -0.04 0.88 0.56 3hj1B1 SER 69 H 0.15 0.93 0.37 -0.55 8.46 9.36 3hj1B1 SER 69 HA 0.04 0.23 1.04 -0.75 4.49 5.05 3hj1B1 SER 69 HB2 -0.05 -0.02 -0.06 -0.04 3.95 3.78 3hj1B1 SER 69 HB3 -0.00 0.05 0.13 -0.04 3.93 4.07 3hj1B1 LEU 70 H -0.10 0.74 0.44 -0.55 8.37 8.91 3hj1B1 LEU 70 HA -0.06 0.33 1.04 -0.75 4.35 4.91 3hj1B1 LEU 70 HB2 -0.17 -0.02 -0.04 -0.04 1.64 1.37 3hj1B1 LEU 70 HB3 -0.13 -0.03 0.07 -0.04 1.64 1.52 3hj1B1 LEU 70 HG 0.05 0.01 -0.29 -0.04 1.64 1.37 3hj1B1 LEU 70 HD13 0.07 0.04 -0.01 -0.04 0.93 0.98 3hj1B1 LEU 70 HD23 -0.17 -0.01 -0.15 -0.04 0.89 0.53 3hj1B1 THR 71 H -0.06 0.72 0.39 -0.55 8.28 8.79 3hj1B1 THR 71 HA -0.59 0.15 0.88 -0.75 4.39 4.08 3hj1B1 THR 71 HB -0.59 -0.01 0.16 -0.04 4.32 3.84 3hj1B1 THR 71 HG23 -0.98 -0.03 -0.15 -0.04 1.22 0.02 3hj1B1 TYR 72 H -0.55 0.15 0.18 -0.55 8.29 7.51 3hj1B1 TYR 72 HA 0.05 0.40 0.62 -0.75 4.56 4.87 3hj1B1 TYR 72 HB2 0.06 0.03 0.08 -0.04 3.06 3.18 3hj1B1 TYR 72 HB3 0.03 0.04 -0.26 -0.04 2.98 2.75 3hj1B1 TYR 72 HD2 0.05 0.22 -0.35 -0.04 7.15 7.02 3hj1B1 TYR 72 HE2 0.10 0.04 -0.12 -0.04 6.85 6.84 3hj1B1 ARG 73 H 0.24 0.54 0.09 -0.55 8.46 8.78 3hj1B1 ARG 73 HA 0.12 0.00 0.46 -0.75 4.34 4.16 3hj1B1 ARG 73 HB2 0.11 0.00 -0.09 -0.04 1.90 1.89 3hj1B1 ARG 73 HB3 0.15 -0.02 0.05 -0.04 1.80 1.94 3hj1B1 ARG 73 HG2 0.11 0.03 -0.15 -0.04 1.67 1.61 3hj1B1 ARG 73 HG3 0.08 -0.01 0.01 -0.04 1.67 1.72 3hj1B1 ARG 73 HD2 0.07 0.02 -0.03 -0.04 3.22 3.23 3hj1B1 ARG 73 HD3 0.07 -0.03 -0.03 -0.04 3.22 3.19 3hj1B1 ASN 74 H 0.10 0.12 0.21 -0.55 8.53 8.41 3hj1B1 ASN 74 HA 0.09 0.03 0.33 -0.75 4.76 4.46 3hj1B1 ASN 74 HB2 0.17 0.12 -0.06 -0.04 2.88 3.07 3hj1B1 ASN 74 HB3 0.14 -0.01 0.15 -0.04 2.79 3.03 3hj1B1 ASN 74 HD21 0.07 0.00 0.02 -0.04 7.03 7.08 3hj1B1 ASN 74 HD22 0.08 0.03 0.08 -0.04 7.74 7.89 3hj1B1 PHE 75 H 0.06 0.41 -0.38 -0.55 8.34 7.88 3hj1B1 PHE 75 HA -0.24 0.05 0.54 -0.75 4.62 4.21 3hj1B1 PHE 75 HB2 -1.59 -0.05 0.09 -0.04 3.15 1.57 3hj1B1 PHE 75 HB3 -0.43 0.09 0.15 -0.04 3.06 2.83 3hj1B1 PHE 75 HD2 -0.32 0.04 -0.10 -0.04 7.28 6.85 3hj1B1 PHE 75 HE2 -0.14 0.02 -0.13 -0.04 7.38 7.09 3hj1B1 PHE 75 HZ -0.18 0.07 -0.03 -0.04 7.32 7.14 3hj1B1 SER 76 H -0.79 0.20 0.15 -0.55 8.46 7.47 3hj1B1 SER 76 HA -0.49 0.24 0.64 -0.75 4.49 4.12 3hj1B1 SER 76 HB2 -0.05 0.19 -0.05 -0.04 3.95 3.99 3hj1B1 SER 76 HB3 -0.14 -0.02 0.09 -0.04 3.93 3.82 3hj1B1 PRO 77 HA -0.33 0.13 0.48 -0.51 4.44 4.21 3hj1B1 PRO 77 HB2 -0.92 0.06 0.03 -0.04 2.28 1.41 3hj1B1 PRO 77 HB3 -0.24 -0.01 0.14 -0.04 2.02 1.87 3hj1B1 PRO 77 HG2 -0.75 0.06 0.08 -0.04 2.03 1.38 3hj1B1 PRO 77 HG3 -0.18 0.04 0.07 -0.04 2.03 1.92 3hj1B1 PRO 77 HD2 -0.13 0.14 0.21 -0.04 3.68 3.86 3hj1B1 PRO 77 HD3 -0.24 0.18 0.07 -0.04 3.65 3.62 3hj1B1 TRP 78 H -0.13 0.05 -0.42 -0.55 7.97 6.92 3hj1B1 TRP 78 HA 0.01 0.15 0.27 -0.75 4.62 4.30 3hj1B1 TRP 78 HB2 0.04 -0.00 -0.02 -0.04 3.23 3.21 3hj1B1 TRP 78 HB3 0.10 0.06 0.06 -0.04 3.23 3.41 3hj1B1 TRP 78 HD1 -0.03 0.01 0.03 -0.04 7.22 7.19 3hj1B1 TRP 78 HE1 0.04 0.01 -0.00 -0.04 10.20 10.21 3hj1B1 TRP 78 HE3 -0.06 0.04 -0.03 -0.04 7.59 7.50 3hj1B1 TRP 78 HZ2 0.08 -0.02 -0.03 -0.04 7.44 7.43 3hj1B1 TRP 78 HZ3 -0.39 0.04 0.01 -0.04 7.13 6.75 3hj1B1 TRP 78 HH2 -1.43 -0.00 -0.04 -0.04 7.19 5.67 3hj1B1 LEU 79 H -0.06 0.30 -0.29 -0.55 8.37 7.77 3hj1B1 LEU 79 HA 0.03 0.13 0.42 -0.75 4.35 4.18 3hj1B1 LEU 79 HB2 -0.16 0.09 0.09 -0.04 1.64 1.62 3hj1B1 LEU 79 HB3 -0.29 -0.07 0.07 -0.04 1.64 1.31 3hj1B1 LEU 79 HG 0.02 -0.10 -0.07 -0.04 1.64 1.45 3hj1B1 LEU 79 HD13 -0.12 0.02 -0.00 -0.04 0.93 0.78 3hj1B1 LEU 79 HD23 -0.05 0.04 -0.21 -0.04 0.89 0.63 3hj1B1 GLN 80 H -0.02 0.22 -0.19 -0.55 8.47 7.94 3hj1B1 GLN 80 HA -0.01 -0.02 0.36 -0.75 4.36 3.93 3hj1B1 GLN 80 HB2 0.01 0.09 0.15 -0.04 2.15 2.35 3hj1B1 GLN 80 HB3 0.03 0.02 0.01 -0.04 2.02 2.03 3hj1B1 GLN 80 HG2 0.09 0.07 0.04 -0.04 2.40 2.56 3hj1B1 GLN 80 HG3 0.07 0.02 0.04 -0.04 2.39 2.47 3hj1B1 GLN 80 HE21 -0.37 0.59 0.19 -0.04 6.97 7.34 3hj1B1 GLN 80 HE22 -0.06 0.12 0.11 -0.04 7.69 7.83 3hj1B1 GLY 81 H 0.01 0.12 0.14 -0.55 8.43 8.16 3hj1B1 GLY 81 HA2 0.10 -0.01 0.35 -0.51 4.01 3.94 3hj1B1 GLY 81 HA3 0.25 0.22 0.73 -0.51 4.01 4.69 3hj1B1 MET 82 H -0.17 0.71 0.09 -0.55 8.47 8.55 3hj1B1 MET 82 HA -0.66 0.05 0.64 -0.75 4.52 3.80 3hj1B1 MET 82 HB2 -2.26 0.08 0.13 -0.04 2.15 0.06 3hj1B1 MET 82 HB3 -0.74 0.08 0.26 -0.04 2.03 1.58 3hj1B1 MET 82 HG2 -0.51 -0.25 -0.16 -0.04 2.63 1.67 3hj1B1 MET 82 HG3 -0.90 0.00 0.06 -0.04 2.56 1.68 3hj1B1 MET 82 HE3 -0.22 -0.01 0.03 -0.04 2.10 1.86 3hj1B1 GLU 83 H -0.13 0.18 0.24 -0.55 8.60 8.35 3hj1B1 GLU 83 HA -0.04 0.07 0.17 -0.75 4.29 3.73 3hj1B1 GLU 83 HB2 0.01 0.04 0.20 -0.04 2.09 2.30 3hj1B1 GLU 83 HB3 -0.03 -0.01 0.21 -0.04 1.99 2.12 3hj1B1 GLU 83 HG2 -0.01 0.03 -0.17 -0.04 2.34 2.14 3hj1B1 GLU 83 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 3hj1B1 ARG 84 H -0.12 0.14 -0.01 -0.55 8.46 7.91 3hj1B1 ARG 84 HA -0.05 0.07 0.44 -0.75 4.34 4.04 3hj1B1 ARG 84 HB2 -0.07 0.01 0.10 -0.04 1.90 1.89 3hj1B1 ARG 84 HB3 -0.03 0.04 0.05 -0.04 1.80 1.83 3hj1B1 ARG 84 HG2 -0.03 -0.10 0.10 -0.04 1.67 1.61 3hj1B1 ARG 84 HG3 0.00 0.14 0.12 -0.04 1.67 1.88 3hj1B1 ARG 84 HD2 -0.00 0.02 0.03 -0.04 3.22 3.23 3hj1B1 ARG 84 HD3 -0.02 -0.05 0.05 -0.04 3.22 3.16 3hj1B1 VAL 85 H -0.25 0.24 -0.23 -0.55 8.24 7.45 3hj1B1 VAL 85 HA -0.15 0.09 0.53 -0.75 4.13 3.85 3hj1B1 VAL 85 HB -0.32 0.12 0.14 -0.04 2.12 2.01 3hj1B1 VAL 85 HG13 -0.10 -0.01 -0.11 -0.04 0.97 0.70 3hj1B1 VAL 85 HG23 -0.60 -0.00 -0.00 -0.04 0.95 0.30 3hj1B1 ASP 86 H -0.12 0.62 0.05 -0.55 8.40 8.40 3hj1B1 ASP 86 HA -0.01 0.05 0.60 -0.75 4.63 4.52 3hj1B1 ASP 86 HB2 -0.03 0.08 0.07 -0.04 2.71 2.79 3hj1B1 ASP 86 HB3 -0.00 0.07 0.11 -0.04 2.70 2.83 3hj1B1 GLU 87 H -0.04 0.60 -0.16 -0.55 8.60 8.45 3hj1B1 GLU 87 HA 0.00 0.01 0.43 -0.75 4.29 3.98 3hj1B1 GLU 87 HB2 -0.03 0.17 0.15 -0.04 2.09 2.34 3hj1B1 GLU 87 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.90 3hj1B1 GLU 87 HG2 -0.00 -0.05 0.01 -0.04 2.34 2.26 3hj1B1 GLU 87 HG3 -0.02 0.22 0.02 -0.04 2.34 2.52 3hj1B1 GLN 88 H -0.05 0.43 -0.12 -0.55 8.47 8.18 3hj1B1 GLN 88 HA -0.05 0.03 0.59 -0.75 4.36 4.17 3hj1B1 GLN 88 HB2 -0.07 0.11 0.22 -0.04 2.15 2.37 3hj1B1 GLN 88 HB3 -0.07 0.07 0.14 -0.04 2.02 2.11 3hj1B1 GLN 88 HG2 -0.09 0.00 0.02 -0.04 2.40 2.30 3hj1B1 GLN 88 HG3 -0.12 -0.04 0.00 -0.04 2.39 2.19 3hj1B1 GLN 88 HE21 -0.05 0.01 0.02 -0.04 6.97 6.91 3hj1B1 GLN 88 HE22 -0.07 -0.00 0.02 -0.04 7.69 7.60 3hj1B1 ASN 89 H -0.02 0.68 -0.03 -0.55 8.53 8.61 3hj1B1 ASN 89 HA -0.05 -0.01 0.48 -0.75 4.76 4.42 3hj1B1 ASN 89 HB2 0.04 0.15 0.22 -0.04 2.88 3.24 3hj1B1 ASN 89 HB3 0.07 -0.04 0.07 -0.04 2.79 2.84 3hj1B1 ASN 89 HD21 0.18 -0.07 -0.05 -0.04 7.03 7.04 3hj1B1 ASN 89 HD22 0.08 0.02 -0.01 -0.04 7.74 7.78 3hj1B1 ASN 90 H 0.02 0.51 -0.23 -0.55 8.53 8.28 3hj1B1 ASN 90 HA 0.14 0.01 0.61 -0.75 4.76 4.76 3hj1B1 ASN 90 HB2 0.05 0.15 0.19 -0.04 2.88 3.23 3hj1B1 ASN 90 HB3 0.13 -0.06 -0.01 -0.04 2.79 2.80 3hj1B1 ASN 90 HD21 0.05 0.54 0.04 -0.04 7.03 7.63 3hj1B1 ASN 90 HD22 0.04 0.35 0.03 -0.04 7.74 8.12 3hj1B1 LYS 91 H -0.02 0.42 -0.20 -0.55 8.42 8.06 3hj1B1 LYS 91 HA -0.07 0.01 0.50 -0.75 4.32 4.01 3hj1B1 LYS 91 HB2 -0.06 0.19 0.23 -0.04 1.87 2.19 3hj1B1 LYS 91 HB3 -0.05 -0.03 0.04 -0.04 1.79 1.71 3hj1B1 LYS 91 HG2 -0.03 -0.05 0.05 -0.04 1.46 1.39 3hj1B1 LYS 91 HG3 -0.02 0.15 0.10 -0.04 1.46 1.65 3hj1B1 LYS 91 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.64 3hj1B1 LYS 91 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 3hj1B1 LYS 91 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3hj1B1 LYS 91 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 3hj1B1 ARG 92 H -0.07 0.44 -0.13 -0.55 8.46 8.15 3hj1B1 ARG 92 HA -0.06 0.15 0.49 -0.75 4.34 4.17 3hj1B1 ARG 92 HB2 -0.09 0.10 0.17 -0.04 1.90 2.04 3hj1B1 ARG 92 HB3 -0.08 -0.05 -0.04 -0.04 1.80 1.59 3hj1B1 ARG 92 HG2 -0.20 0.03 0.04 -0.04 1.67 1.49 3hj1B1 ARG 92 HG3 -0.19 0.11 0.07 -0.04 1.67 1.61 3hj1B1 ARG 92 HD2 -0.50 -0.03 -0.05 -0.04 3.22 2.60 3hj1B1 ARG 92 HD3 -0.75 -0.04 -0.06 -0.04 3.22 2.32 3hj1B1 MET 93 H -0.01 0.53 -0.18 -0.55 8.47 8.27 3hj1B1 MET 93 HA 0.06 -0.00 0.22 -0.75 4.52 4.05 3hj1B1 MET 93 HB2 0.18 0.08 0.04 -0.04 2.15 2.41 3hj1B1 MET 93 HB3 0.22 -0.06 -0.15 -0.04 2.03 2.00 3hj1B1 MET 93 HG2 0.05 0.21 -0.00 -0.04 2.63 2.84 3hj1B1 MET 93 HG3 0.08 0.00 -0.23 -0.04 2.56 2.37 3hj1B1 MET 93 HE3 -0.11 0.02 -0.30 -0.04 2.10 1.67 3hj1B1 THR 94 H -0.25 0.56 -0.28 -0.55 8.28 7.77 3hj1B1 THR 94 HA -0.85 -0.02 0.49 -0.75 4.39 3.25 3hj1B1 THR 94 HB -0.21 0.13 0.19 -0.04 4.32 4.39 3hj1B1 THR 94 HG23 -0.19 -0.02 -0.08 -0.04 1.22 0.88 3hj1B1 ARG 95 H -0.10 0.55 -0.10 -0.55 8.46 8.26 3hj1B1 ARG 95 HA -0.07 -0.01 0.44 -0.75 4.34 3.95 3hj1B1 ARG 95 HB2 -0.05 -0.02 0.14 -0.04 1.90 1.93 3hj1B1 ARG 95 HB3 -0.03 0.17 0.20 -0.04 1.80 2.10 3hj1B1 ARG 95 HG2 -0.03 -0.02 -0.20 -0.04 1.67 1.38 3hj1B1 ARG 95 HG3 -0.05 -0.13 0.03 -0.04 1.67 1.47 3hj1B1 ARG 95 HD2 -0.04 -0.07 0.03 -0.04 3.22 3.10 3hj1B1 ARG 95 HD3 -0.03 0.13 0.06 -0.04 3.22 3.34 3hj1B1 PHE 96 H 0.11 0.74 -0.04 -0.55 8.34 8.59 3hj1B1 PHE 96 HA -0.05 0.03 0.35 -0.75 4.62 4.20 3hj1B1 PHE 96 HB2 -0.02 0.06 -0.02 -0.04 3.15 3.13 3hj1B1 PHE 96 HB3 -0.01 0.05 0.02 -0.04 3.06 3.08 3hj1B1 PHE 96 HD2 0.03 0.05 -0.28 -0.04 7.28 7.03 3hj1B1 PHE 96 HE2 0.12 0.01 -0.14 -0.04 7.38 7.33 3hj1B1 PHE 96 HZ 0.11 -0.04 -0.11 -0.04 7.32 7.25 3hj1B1 GLY 97 H 0.09 0.58 -0.33 -0.55 8.43 8.23 3hj1B1 GLY 97 HA2 0.10 -0.04 0.34 -0.51 4.01 3.90 3hj1B1 GLY 97 HA3 0.07 0.06 0.26 -0.51 4.01 3.89 3hj1B1 LYS 98 H -0.07 0.49 -0.10 -0.55 8.42 8.19 3hj1B1 LYS 98 HA -0.06 0.01 0.48 -0.75 4.32 4.00 3hj1B1 LYS 98 HB2 -0.07 0.12 0.17 -0.04 1.87 2.04 3hj1B1 LYS 98 HB3 -0.06 -0.05 0.03 -0.04 1.79 1.67 3hj1B1 LYS 98 HG2 -0.04 -0.05 0.03 -0.04 1.46 1.36 3hj1B1 LYS 98 HG3 -0.07 0.13 0.07 -0.04 1.46 1.55 3hj1B1 LYS 98 HD2 -0.06 0.02 -0.00 -0.04 1.69 1.61 3hj1B1 LYS 98 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.57 3hj1B1 LYS 98 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 3hj1B1 LYS 98 HE3 -0.08 0.05 -0.07 -0.04 2.99 2.85 3hj1B1 GLU 99 H -0.14 0.69 -0.05 -0.55 8.60 8.55 3hj1B1 GLU 99 HA -0.14 0.01 0.52 -0.75 4.29 3.93 3hj1B1 GLU 99 HB2 -0.28 0.08 0.07 -0.04 2.09 1.92 3hj1B1 GLU 99 HB3 -0.19 -0.04 0.06 -0.04 1.99 1.78 3hj1B1 GLU 99 HG2 -0.10 0.18 -0.04 -0.04 2.34 2.34 3hj1B1 GLU 99 HG3 -0.10 -0.01 -0.17 -0.04 2.34 2.01 3hj1B1 ALA 100 H -0.35 0.57 -0.25 -0.55 8.40 7.82 3hj1B1 ALA 100 HA -0.43 0.01 0.47 -0.75 4.34 3.64 3hj1B1 ALA 100 HB3 -0.57 0.00 0.01 -0.04 1.41 0.82 3hj1B1 SER 101 H -0.15 0.51 -0.11 -0.55 8.46 8.17 3hj1B1 SER 101 HA -0.10 0.14 0.51 -0.75 4.49 4.28 3hj1B1 SER 101 HB2 -0.07 0.13 0.17 -0.04 3.95 4.14 3hj1B1 SER 101 HB3 -0.05 -0.04 0.03 -0.04 3.93 3.83 3hj1B1 ALA 102 H -0.12 0.45 -0.20 -0.55 8.40 7.99 3hj1B1 ALA 102 HA -0.07 0.01 0.37 -0.75 4.34 3.90 3hj1B1 ALA 102 HB3 -0.08 0.01 0.11 -0.04 1.41 1.41 3hj1B1 MET 103 H -0.15 0.47 -0.21 -0.55 8.47 8.03 3hj1B1 MET 103 HA -0.09 0.06 0.45 -0.75 4.52 4.18 3hj1B1 MET 103 HB2 -0.19 0.03 0.08 -0.04 2.15 2.02 3hj1B1 MET 103 HB3 -0.13 -0.08 0.09 -0.04 2.03 1.87 3hj1B1 MET 103 HG2 -0.12 -0.05 -0.03 -0.04 2.63 2.39 3hj1B1 MET 103 HG3 -0.17 0.02 -0.02 -0.04 2.56 2.35 3hj1B1 MET 103 HE3 -0.11 0.01 -0.21 -0.04 2.10 1.75 3hj1B1 GLY 104 H -0.11 0.28 -0.53 -0.55 8.43 7.53 3hj1B1 GLY 104 HA2 -0.06 0.09 0.24 -0.51 4.01 3.76 3hj1B1 GLY 104 HA3 -0.06 0.07 0.57 -0.51 4.01 4.08 3hj1B1 MET 105 H -0.18 0.53 0.12 -0.55 8.47 8.40 3hj1B1 MET 105 HA -0.07 -0.04 0.81 -0.75 4.52 4.47 3hj1B1 MET 105 HB2 -0.36 -0.02 -0.23 -0.04 2.15 1.50 3hj1B1 MET 105 HB3 -0.34 -0.01 -0.11 -0.04 2.03 1.53 3hj1B1 MET 105 HG2 -0.43 0.17 -0.03 -0.04 2.63 2.30 3hj1B1 MET 105 HG3 -1.26 -0.05 -0.10 -0.04 2.56 1.11 3hj1B1 MET 105 HE3 -0.11 0.08 -0.31 -0.04 2.10 1.72 3hj1B1 GLU 106 H 0.09 0.64 0.22 -0.55 8.60 9.01 3hj1B1 GLU 106 HA 0.03 0.16 0.71 -0.75 4.29 4.43 3hj1B1 GLU 106 HB2 0.08 0.01 0.02 -0.04 2.09 2.16 3hj1B1 GLU 106 HB3 0.05 -0.04 0.02 -0.04 1.99 1.98 3hj1B1 GLU 106 HG2 0.02 0.06 -0.16 -0.04 2.34 2.23 3hj1B1 GLU 106 HG3 0.03 0.01 -0.07 -0.04 2.34 2.28 3hj1B1 ASP 107 H 0.05 0.18 0.15 -0.55 8.40 8.23 3hj1B1 ASP 107 HA 0.06 0.06 0.31 -0.75 4.63 4.30 3hj1B1 ASP 107 HB2 0.11 0.02 -0.12 -0.04 2.71 2.67 3hj1B1 ASP 107 HB3 0.08 0.02 0.11 -0.04 2.70 2.87 3hj1B1 VAL 108 H 0.07 0.06 -0.23 -0.55 8.24 7.58 3hj1B1 VAL 108 HA 0.20 0.27 0.59 -0.75 4.13 4.43 3hj1B1 VAL 108 HB 0.04 -0.04 0.06 -0.04 2.12 2.15 3hj1B1 VAL 108 HG13 0.11 0.04 -0.11 -0.04 0.97 0.97 3hj1B1 VAL 108 HG23 -0.02 -0.01 -0.30 -0.04 0.95 0.58 3hj1B1 ARG 109 H 0.17 0.69 0.30 -0.55 8.46 9.07 3hj1B1 ARG 109 HA 0.10 0.13 0.86 -0.75 4.34 4.68 3hj1B1 ARG 109 HB2 0.09 -0.08 0.17 -0.04 1.90 2.03 3hj1B1 ARG 109 HB3 0.05 -0.01 -0.02 -0.04 1.80 1.79 3hj1B1 ARG 109 HG2 0.08 0.09 -0.61 -0.04 1.67 1.19 3hj1B1 ARG 109 HG3 0.07 -0.04 -0.08 -0.04 1.67 1.58 3hj1B1 ARG 109 HD2 0.04 -0.04 -0.06 -0.04 3.22 3.12 3hj1B1 ARG 109 HD3 0.04 -0.00 -0.02 -0.04 3.22 3.20 3hj1B1 TYR 110 H 0.20 0.19 0.09 -0.55 8.29 8.23 3hj1B1 TYR 110 HA 0.07 0.18 0.98 -0.75 4.56 5.03 3hj1B1 TYR 110 HB2 0.08 0.04 0.08 -0.04 3.06 3.21 3hj1B1 TYR 110 HB3 0.05 -0.02 0.15 -0.04 2.98 3.12 3hj1B1 TYR 110 HD2 0.04 0.02 -0.12 -0.04 7.15 7.05 3hj1B1 TYR 110 HE2 0.02 -0.02 -0.09 -0.04 6.85 6.72 3hj1B1 ILE 111 H -0.11 0.82 0.32 -0.55 8.25 8.72 3hj1B1 ILE 111 HA -0.27 0.11 0.85 -0.75 4.18 4.11 3hj1B1 ILE 111 HB -0.08 -0.03 0.22 -0.04 1.89 1.96 3hj1B1 ILE 111 HG12 -0.05 0.01 -0.06 -0.04 1.49 1.35 3hj1B1 ILE 111 HG13 -0.05 -0.03 -0.41 -0.04 1.21 0.68 3hj1B1 ILE 111 HG23 -0.09 -0.00 -0.13 -0.04 0.93 0.67 3hj1B1 ILE 111 HD13 0.00 -0.00 -0.06 -0.04 0.88 0.78 3hj1B1 ARG 112 H -0.52 0.21 0.07 -0.55 8.46 7.66 3hj1B1 ARG 112 HA -0.35 0.05 0.56 -0.75 4.34 3.84 3hj1B1 ARG 112 HB2 -0.13 0.02 0.05 -0.04 1.90 1.80 3hj1B1 ARG 112 HB3 -0.17 0.00 0.15 -0.04 1.80 1.74 3hj1B1 ARG 112 HG2 -0.01 -0.02 -0.09 -0.04 1.67 1.50 3hj1B1 ARG 112 HG3 -0.02 0.03 -0.36 -0.04 1.67 1.28 3hj1B1 ARG 112 HD2 0.06 -0.02 -0.08 -0.04 3.22 3.14 3hj1B1 ARG 112 HD3 0.17 0.02 -0.03 -0.04 3.22 3.33 3hj1B1 ALA 113 H -0.04 0.36 0.18 -0.55 8.40 8.36 3hj1B1 ALA 113 HA -0.02 0.06 0.32 -0.75 4.34 3.94 3hj1B1 ALA 113 HB3 -0.03 0.07 -0.12 -0.04 1.41 1.30 3hj1B1 ARG 114 H 0.00 0.14 0.07 -0.55 8.46 8.12 3hj1B1 ARG 114 HA 0.01 0.06 0.42 -0.75 4.34 4.08 3hj1B1 ARG 114 HB2 0.01 -0.00 0.09 -0.04 1.90 1.96 3hj1B1 ARG 114 HB3 0.02 -0.01 0.02 -0.04 1.80 1.80 3hj1B1 ARG 114 HG2 0.01 -0.02 0.05 -0.04 1.67 1.67 3hj1B1 ARG 114 HG3 0.02 0.04 0.03 -0.04 1.67 1.72 3hj1B1 ARG 114 HD2 0.01 0.02 -0.03 -0.04 3.22 3.17 3hj1B1 ARG 114 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 3hj1B1 ILE 115 H 0.01 0.06 -0.19 -0.55 8.25 7.58 3hj1B1 ILE 115 HA 0.02 0.19 0.80 -0.75 4.18 4.44 3hj1B1 ILE 115 HB 0.01 -0.03 0.11 -0.04 1.89 1.93 3hj1B1 ILE 115 HG12 0.01 -0.07 -0.07 -0.04 1.49 1.32 3hj1B1 ILE 115 HG13 0.01 0.01 -0.03 -0.04 1.21 1.15 3hj1B1 ILE 115 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 3hj1B1 ILE 115 HD13 0.02 0.04 -0.14 -0.04 0.88 0.76 3hj1B1 PRO 116 HA -0.00 0.23 0.62 -0.51 4.44 4.77 3hj1B1 PRO 116 HB2 0.20 0.00 -0.03 -0.04 2.28 2.41 3hj1B1 PRO 116 HB3 0.13 -0.02 0.12 -0.04 2.02 2.21 3hj1B1 PRO 116 HG2 0.07 -0.05 -0.01 -0.04 2.03 2.00 3hj1B1 PRO 116 HG3 0.08 0.01 -0.27 -0.04 2.03 1.81 3hj1B1 PRO 116 HD2 0.05 -0.03 0.16 -0.04 3.68 3.82 3hj1B1 PRO 116 HD3 0.04 0.34 -0.03 -0.04 3.65 3.97 3hj1B1 VAL 117 H -0.01 0.41 0.34 -0.55 8.24 8.43 3hj1B1 VAL 117 HA 0.02 0.22 0.80 -0.75 4.13 4.42 3hj1B1 VAL 117 HB 0.01 0.10 0.13 -0.04 2.12 2.31 3hj1B1 VAL 117 HG13 0.00 0.02 -0.20 -0.04 0.97 0.75 3hj1B1 VAL 117 HG23 0.01 -0.03 -0.16 -0.04 0.95 0.73 3hj1B1 VAL 118 H 0.03 0.57 0.31 -0.55 8.24 8.60 3hj1B1 VAL 118 HA 0.18 0.28 1.10 -0.75 4.13 4.93 3hj1B1 VAL 118 HB 0.21 -0.07 0.07 -0.04 2.12 2.29 3hj1B1 VAL 118 HG13 0.42 -0.00 -0.26 -0.04 0.97 1.09 3hj1B1 VAL 118 HG23 0.32 -0.02 -0.10 -0.04 0.95 1.10 3hj1B1 GLN 119 H 0.13 0.66 0.35 -0.55 8.47 9.06 3hj1B1 GLN 119 HA -0.15 0.27 1.04 -0.75 4.36 4.76 3hj1B1 GLN 119 HB2 0.10 0.02 0.18 -0.04 2.15 2.41 3hj1B1 GLN 119 HB3 0.16 0.01 0.14 -0.04 2.02 2.29 3hj1B1 GLN 119 HG2 0.02 0.00 0.07 -0.04 2.40 2.44 3hj1B1 GLN 119 HG3 0.04 -0.07 -0.13 -0.04 2.39 2.19 3hj1B1 GLN 119 HE21 0.06 -0.01 -0.04 -0.04 6.97 6.94 3hj1B1 GLN 119 HE22 0.11 -0.05 -0.04 -0.04 7.69 7.67 3hj1B1 PHE 120 H -0.45 0.48 0.38 -0.55 8.34 8.20 3hj1B1 PHE 120 HA 0.04 0.31 0.27 -0.75 4.62 4.49 3hj1B1 PHE 120 HB2 0.01 0.09 -0.10 -0.04 3.15 3.12 3hj1B1 PHE 120 HB3 0.04 0.09 -0.08 -0.04 3.06 3.07 3hj1B1 PHE 120 HD2 0.06 0.04 -0.68 -0.04 7.28 6.65 3hj1B1 PHE 120 HE2 0.13 -0.03 -0.18 -0.04 7.38 7.25 3hj1B1 PHE 120 HZ 0.06 -0.02 -0.14 -0.04 7.32 7.17 3hj1B1 THR 121 H 0.23 0.77 0.16 -0.55 8.28 8.90 3hj1B1 THR 121 HA 0.08 0.12 0.75 -0.75 4.39 4.59 3hj1B1 THR 121 HB 0.12 -0.05 0.01 -0.04 4.32 4.36 3hj1B1 THR 121 HG23 0.08 0.07 -0.23 -0.04 1.22 1.10 3hj1B1 ASP 122 H 0.12 0.66 0.11 -0.55 8.40 8.73 3hj1B1 ASP 122 HA 0.28 0.06 0.41 -0.75 4.63 4.63 3hj1B1 ASP 122 HB2 0.18 0.11 0.09 -0.04 2.71 3.05 3hj1B1 ASP 122 HB3 0.08 -0.10 0.17 -0.04 2.70 2.81 3hj1B1 GLY 123 H 0.02 0.18 0.20 -0.55 8.43 8.29 3hj1B1 GLY 123 HA2 0.03 0.07 0.33 -0.51 4.01 3.92 3hj1B1 GLY 123 HA3 -0.01 0.40 0.44 -0.51 4.01 4.34 3hj1B1 VAL 124 H 0.02 -0.15 -0.45 -0.55 8.24 7.12 3hj1B1 VAL 124 HA 0.00 0.28 0.95 -0.75 4.13 4.61 3hj1B1 VAL 124 HB -0.01 -0.11 0.06 -0.04 2.12 2.02 3hj1B1 VAL 124 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.80 3hj1B1 VAL 124 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.82 3hj1B1 THR 125 H 0.02 -0.06 0.02 -0.55 8.28 7.71 3hj1B1 THR 125 HA 0.02 0.24 0.55 -0.75 4.39 4.44 3hj1B1 THR 125 HB 0.02 0.11 0.08 -0.04 4.32 4.48 3hj1B1 THR 125 HG23 -0.03 0.00 -0.04 -0.04 1.22 1.11 3hj1B1 GLY 126 H 0.05 0.38 -0.06 -0.55 8.43 8.26 3hj1B1 GLY 126 HA2 0.06 0.07 0.23 -0.51 4.01 3.86 3hj1B1 GLY 126 HA3 0.06 0.11 0.47 -0.51 4.01 4.14 3hj1B1 ILE 127 H 0.05 -0.07 -0.45 -0.55 8.25 7.24 3hj1B1 ILE 127 HA 0.09 0.18 0.46 -0.75 4.18 4.16 3hj1B1 ILE 127 HB 0.01 -0.18 0.04 -0.04 1.89 1.72 3hj1B1 ILE 127 HG12 0.12 0.22 -0.05 -0.04 1.49 1.73 3hj1B1 ILE 127 HG13 0.06 0.01 -0.07 -0.04 1.21 1.17 3hj1B1 ILE 127 HG23 0.01 0.01 -0.23 -0.04 0.93 0.67 3hj1B1 ILE 127 HD13 -0.06 -0.01 -0.04 -0.04 0.88 0.73 3hj1B1 HIS 128 H 0.13 0.19 0.20 -0.55 8.41 8.38 3hj1B1 HIS 128 HA -0.07 0.00 0.76 -0.75 4.63 4.57 3hj1B1 HIS 128 HB2 -0.02 0.00 0.13 -0.04 3.26 3.34 3hj1B1 HIS 128 HB3 -0.03 0.00 0.20 -0.04 3.20 3.33 3hj1B1 HIS 128 HD2 -0.07 -0.12 -0.17 -0.04 6.97 6.57 3hj1B1 HIS 128 HE1 -0.04 -0.02 0.00 -0.04 7.75 7.65 3hj1B1 CYS 129 H -0.79 0.83 0.49 -0.55 8.50 8.49 3hj1B1 CYS 129 HA -0.41 0.26 1.10 -0.75 4.58 4.78 3hj1B1 CYS 129 HB2 -1.89 0.04 0.06 -0.04 2.97 1.14 3hj1B1 CYS 129 HB3 -0.70 -0.01 -0.08 -0.04 2.97 2.14 3hj1B1 ASP 130 H -0.32 0.57 0.36 -0.55 8.40 8.47 3hj1B1 ASP 130 HA -0.22 0.21 0.97 -0.75 4.63 4.83 3hj1B1 ASP 130 HB2 -0.14 -0.01 0.05 -0.04 2.71 2.57 3hj1B1 ASP 130 HB3 -0.11 -0.10 0.08 -0.04 2.70 2.53 3hj1B1 VAL 131 H -0.07 0.68 0.30 -0.55 8.24 8.59 3hj1B1 VAL 131 HA -0.07 0.26 1.03 -0.75 4.13 4.60 3hj1B1 VAL 131 HB -0.12 0.01 0.15 -0.04 2.12 2.13 3hj1B1 VAL 131 HG13 -0.49 -0.01 -0.16 -0.04 0.97 0.27 3hj1B1 VAL 131 HG23 0.15 -0.01 -0.18 -0.04 0.95 0.87 3hj1B1 SER 132 H -0.00 0.55 0.41 -0.55 8.46 8.88 3hj1B1 SER 132 HA -0.03 0.28 0.73 -0.75 4.49 4.72 3hj1B1 SER 132 HB2 0.01 0.06 0.12 -0.04 3.95 4.10 3hj1B1 SER 132 HB3 0.02 0.03 -0.03 -0.04 3.93 3.91 3hj1B1 ILE 133 H -0.00 0.30 0.17 -0.55 8.25 8.16 3hj1B1 ILE 133 HA -0.09 0.25 0.96 -0.75 4.18 4.56 3hj1B1 ILE 133 HB 0.08 0.01 0.18 -0.04 1.89 2.12 3hj1B1 ILE 133 HG12 0.16 0.05 -0.01 -0.04 1.49 1.65 3hj1B1 ILE 133 HG13 -0.01 -0.07 -0.13 -0.04 1.21 0.96 3hj1B1 ILE 133 HG23 0.21 0.01 -0.07 -0.04 0.93 1.04 3hj1B1 ILE 133 HD13 0.08 -0.00 0.02 -0.04 0.88 0.94 3hj1B1 GLY 134 H -0.32 0.44 0.12 -0.55 8.43 8.13 3hj1B1 GLY 134 HA2 -0.48 0.01 0.18 -0.51 4.01 3.20 3hj1B1 GLY 134 HA3 -0.35 0.05 0.20 -0.51 4.01 3.39 3hj1B1 ASN 135 H -0.18 0.12 -0.25 -0.55 8.53 7.67 3hj1B1 ASN 135 HA -0.19 0.20 0.69 -0.75 4.76 4.71 3hj1B1 ASN 135 HB2 -0.14 0.12 -0.06 -0.04 2.88 2.76 3hj1B1 ASN 135 HB3 -0.71 -0.04 0.09 -0.04 2.79 2.08 3hj1B1 ASN 135 HD21 -0.00 0.01 -0.05 -0.04 7.03 6.95 3hj1B1 ASN 135 HD22 0.09 0.09 -0.08 -0.04 7.74 7.80 3hj1B1 ILE 136 H -0.17 0.56 -0.05 -0.55 8.25 8.04 3hj1B1 ILE 136 HA -0.18 0.07 0.14 -0.75 4.18 3.46 3hj1B1 ILE 136 HB -0.17 0.03 0.07 -0.04 1.89 1.78 3hj1B1 ILE 136 HG12 -0.03 0.21 -0.02 -0.04 1.49 1.60 3hj1B1 ILE 136 HG13 -0.04 0.03 0.02 -0.04 1.21 1.18 3hj1B1 ILE 136 HG23 -0.08 0.01 -0.06 -0.04 0.93 0.75 3hj1B1 ILE 136 HD13 -0.05 -0.00 -0.12 -0.04 0.88 0.67 3hj1B1 GLY 137 H -0.22 0.17 -0.11 -0.55 8.43 7.72 3hj1B1 GLY 137 HA2 -0.17 0.11 0.40 -0.51 4.01 3.84 3hj1B1 GLY 137 HA3 -0.21 0.09 0.22 -0.51 4.01 3.61 3hj1B1 GLY 138 H -0.42 0.11 -0.30 -0.55 8.43 7.28 3hj1B1 GLY 138 HA2 -0.34 0.00 0.33 -0.51 4.01 3.49 3hj1B1 GLY 138 HA3 -1.09 0.11 0.19 -0.51 4.01 2.71 3hj1B1 VAL 139 H -0.53 0.48 -0.19 -0.55 8.24 7.45 3hj1B1 VAL 139 HA -0.03 0.06 0.40 -0.75 4.13 3.81 3hj1B1 VAL 139 HB -0.15 0.05 0.07 -0.04 2.12 2.05 3hj1B1 VAL 139 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.81 3hj1B1 VAL 139 HG23 -0.16 0.05 -0.12 -0.04 0.95 0.68 3hj1B1 GLU 140 H -0.13 0.51 -0.14 -0.55 8.60 8.30 3hj1B1 GLU 140 HA -0.01 0.05 0.47 -0.75 4.29 4.05 3hj1B1 GLU 140 HB2 -0.07 0.06 0.17 -0.04 2.09 2.21 3hj1B1 GLU 140 HB3 -0.00 -0.07 0.04 -0.04 1.99 1.91 3hj1B1 GLU 140 HG2 -0.06 0.27 0.11 -0.04 2.34 2.62 3hj1B1 GLU 140 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 3hj1B1 ASN 141 H -0.11 0.68 -0.03 -0.55 8.53 8.52 3hj1B1 ASN 141 HA 0.22 0.06 0.48 -0.75 4.76 4.77 3hj1B1 ASN 141 HB2 -0.20 -0.04 0.09 -0.04 2.88 2.68 3hj1B1 ASN 141 HB3 -0.30 -0.06 0.08 -0.04 2.79 2.46 3hj1B1 ASN 141 HD21 -0.72 -0.03 -0.11 -0.04 7.03 6.13 3hj1B1 ASN 141 HD22 -0.49 -0.12 -0.07 -0.04 7.74 7.02 3hj1B1 SER 142 H 0.03 0.47 -0.20 -0.55 8.46 8.22 3hj1B1 SER 142 HA 0.17 0.01 0.54 -0.75 4.49 4.45 3hj1B1 SER 142 HB2 0.14 0.23 0.20 -0.04 3.95 4.47 3hj1B1 SER 142 HB3 0.13 0.03 0.10 -0.04 3.93 4.16 3hj1B1 LYS 143 H 0.06 0.39 -0.22 -0.55 8.42 8.09 3hj1B1 LYS 143 HA 0.04 0.12 0.42 -0.75 4.32 4.15 3hj1B1 LYS 143 HB2 0.03 0.08 0.18 -0.04 1.87 2.12 3hj1B1 LYS 143 HB3 0.03 -0.04 0.02 -0.04 1.79 1.76 3hj1B1 LYS 143 HG2 0.03 0.02 0.02 -0.04 1.46 1.50 3hj1B1 LYS 143 HG3 0.04 0.12 0.07 -0.04 1.46 1.65 3hj1B1 LYS 143 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.58 3hj1B1 LYS 143 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.63 3hj1B1 LYS 143 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 3hj1B1 LYS 143 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 3hj1B1 ILE 144 H 0.09 0.31 -0.23 -0.55 8.25 7.88 3hj1B1 ILE 144 HA -0.03 0.07 0.47 -0.75 4.18 3.93 3hj1B1 ILE 144 HB 0.23 0.04 0.14 -0.04 1.89 2.25 3hj1B1 ILE 144 HG12 -0.08 -0.00 -0.02 -0.04 1.49 1.34 3hj1B1 ILE 144 HG13 0.04 0.07 -0.00 -0.04 1.21 1.28 3hj1B1 ILE 144 HG23 -0.51 -0.00 -0.14 -0.04 0.93 0.23 3hj1B1 ILE 144 HD13 0.11 -0.05 -0.30 -0.04 0.88 0.59 3hj1B1 LEU 145 H 0.16 0.48 -0.12 -0.55 8.37 8.33 3hj1B1 LEU 145 HA 0.13 0.03 0.39 -0.75 4.35 4.13 3hj1B1 LEU 145 HB2 0.20 0.04 0.17 -0.04 1.64 2.02 3hj1B1 LEU 145 HB3 0.31 -0.01 -0.01 -0.04 1.64 1.88 3hj1B1 LEU 145 HG 0.43 0.18 0.06 -0.04 1.64 2.27 3hj1B1 LEU 145 HD13 0.42 -0.04 -0.06 -0.04 0.93 1.21 3hj1B1 LEU 145 HD23 0.24 -0.01 -0.04 -0.04 0.89 1.04 3hj1B1 CYS 146 H 0.03 0.51 -0.18 -0.55 8.50 8.32 3hj1B1 CYS 146 HA -0.13 0.29 0.61 -0.75 4.58 4.59 3hj1B1 CYS 146 HB2 -0.00 0.08 0.04 -0.04 2.97 3.04 3hj1B1 CYS 146 HB3 0.01 0.04 0.13 -0.04 2.97 3.11 3hj1B1 ALA 147 H -0.01 0.40 -0.26 -0.55 8.40 7.99 3hj1B1 ALA 147 HA 0.01 0.04 0.33 -0.75 4.34 3.96 3hj1B1 ALA 147 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 3hj1B1 ILE 148 H -0.03 0.36 -0.29 -0.55 8.25 7.75 3hj1B1 ILE 148 HA -0.10 0.05 0.46 -0.75 4.18 3.83 3hj1B1 ILE 148 HB 0.02 0.09 0.19 -0.04 1.89 2.15 3hj1B1 ILE 148 HG12 0.07 0.02 0.00 -0.04 1.49 1.54 3hj1B1 ILE 148 HG13 -0.03 0.07 -0.01 -0.04 1.21 1.19 3hj1B1 ILE 148 HG23 -0.20 -0.02 -0.11 -0.04 0.93 0.56 3hj1B1 ILE 148 HD13 -0.09 -0.05 -0.09 -0.04 0.88 0.61 3hj1B1 ARG 149 H -0.09 0.57 -0.03 -0.55 8.46 8.36 3hj1B1 ARG 149 HA 0.12 -0.09 0.27 -0.75 4.34 3.88 3hj1B1 ARG 149 HB2 -0.71 -0.02 0.09 -0.04 1.90 1.21 3hj1B1 ARG 149 HB3 -0.23 0.21 0.13 -0.04 1.80 1.86 3hj1B1 ARG 149 HG2 0.03 -0.08 -0.04 -0.04 1.67 1.54 3hj1B1 ARG 149 HG3 -0.00 -0.11 -0.05 -0.04 1.67 1.47 3hj1B1 ARG 149 HD2 -0.97 -0.09 -0.29 -0.04 3.22 1.82 3hj1B1 ARG 149 HD3 -0.23 0.09 0.01 -0.04 3.22 3.04 3hj1B1 GLN 150 H -0.00 0.40 -0.44 -0.55 8.47 7.88 3hj1B1 GLN 150 HA 0.10 -0.04 0.33 -0.75 4.36 4.00 3hj1B1 GLN 150 HB2 0.03 0.09 0.11 -0.04 2.15 2.34 3hj1B1 GLN 150 HB3 0.06 0.02 -0.09 -0.04 2.02 1.97 3hj1B1 GLN 150 HG2 0.04 -0.05 -0.00 -0.04 2.40 2.34 3hj1B1 GLN 150 HG3 0.06 -0.04 0.06 -0.04 2.39 2.43 3hj1B1 GLN 150 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.86 3hj1B1 GLN 150 HE22 0.01 -0.08 -0.06 -0.04 7.69 7.52 3hj1B1 VAL 151 H 0.08 0.42 -0.30 -0.55 8.24 7.89 3hj1B1 VAL 151 HA 0.20 0.04 0.45 -0.75 4.13 4.05 3hj1B1 VAL 151 HB 0.16 0.08 0.12 -0.04 2.12 2.44 3hj1B1 VAL 151 HG13 0.48 -0.01 -0.09 -0.04 0.97 1.30 3hj1B1 VAL 151 HG23 0.11 0.04 0.08 -0.04 0.95 1.14 3hj1B1 PHE 152 H 0.60 0.27 -0.35 -0.55 8.34 8.30 3hj1B1 PHE 152 HA 0.28 0.13 0.47 -0.75 4.62 4.75 3hj1B1 PHE 152 HB2 0.27 0.21 -0.08 -0.04 3.15 3.50 3hj1B1 PHE 152 HB3 0.32 -0.10 0.09 -0.04 3.06 3.32 3hj1B1 PHE 152 HD2 0.12 0.04 -0.14 -0.04 7.28 7.26 3hj1B1 PHE 152 HE2 -0.12 0.04 -0.00 -0.04 7.38 7.26 3hj1B1 PHE 152 HZ -0.48 0.06 -0.31 -0.04 7.32 6.55 3hj1B1 PRO 153 HA 0.29 0.20 0.32 -0.51 4.44 4.73 3hj1B1 PRO 153 HB2 0.25 -0.06 0.12 -0.04 2.28 2.55 3hj1B1 PRO 153 HB3 0.17 0.05 0.05 -0.04 2.02 2.24 3hj1B1 PRO 153 HG2 0.17 0.01 0.08 -0.04 2.03 2.25 3hj1B1 PRO 153 HG3 0.18 0.11 0.03 -0.04 2.03 2.31 3hj1B1 PRO 153 HD2 0.37 0.02 0.15 -0.04 3.68 4.18 3hj1B1 PRO 153 HD3 0.31 0.40 -0.01 -0.04 3.65 4.31 3hj1B1 ASP 154 H 0.42 0.17 -0.06 -0.55 8.40 8.38 3hj1B1 ASP 154 HA 0.21 0.08 0.45 -0.75 4.63 4.62 3hj1B1 ASP 154 HB2 0.33 0.02 0.05 -0.04 2.71 3.07 3hj1B1 ASP 154 HB3 0.16 -0.01 0.01 -0.04 2.70 2.82 3hj1B1 PHE 155 H -0.48 0.21 -0.23 -0.55 8.34 7.29 3hj1B1 PHE 155 HA -0.45 0.06 0.63 -0.75 4.62 4.10 3hj1B1 PHE 155 HB2 -1.31 -0.02 0.07 -0.04 3.15 1.85 3hj1B1 PHE 155 HB3 -1.00 0.13 0.16 -0.04 3.06 2.31 3hj1B1 PHE 155 HD2 -0.79 0.01 -0.01 -0.04 7.28 6.45 3hj1B1 PHE 155 HE2 -0.33 0.06 -0.13 -0.04 7.38 6.95 3hj1B1 PHE 155 HZ -0.22 0.01 -0.06 -0.04 7.32 7.01 3hj1B1 TYR 156 H -0.12 0.51 0.06 -0.55 8.29 8.19 3hj1B1 TYR 156 HA -0.38 0.01 0.43 -0.75 4.56 3.87 3hj1B1 TYR 156 HB2 0.21 0.12 0.05 -0.04 3.06 3.41 3hj1B1 TYR 156 HB3 0.25 -0.08 -0.04 -0.04 2.98 3.07 3hj1B1 TYR 156 HD2 0.09 0.00 -0.02 -0.04 7.15 7.18 3hj1B1 TYR 156 HE2 0.21 0.02 -0.04 -0.04 6.85 6.99 3hj1B1 GLY 157 H 0.17 0.64 -0.16 -0.55 8.43 8.53 3hj1B1 GLY 157 HA2 0.50 -0.03 0.31 -0.51 4.01 4.27 3hj1B1 GLY 157 HA3 0.22 0.18 0.28 -0.51 4.01 4.18 3hj1B1 ALA 158 H -0.47 0.51 -0.21 -0.55 8.40 7.68 3hj1B1 ALA 158 HA -0.69 0.02 0.42 -0.75 4.34 3.34 3hj1B1 ALA 158 HB3 -0.57 0.01 0.12 -0.04 1.41 0.93 3hj1B1 TYR 159 H -0.18 0.51 -0.15 -0.55 8.29 7.92 3hj1B1 TYR 159 HA -0.17 0.00 0.37 -0.75 4.56 4.01 3hj1B1 TYR 159 HB2 -0.46 0.01 0.11 -0.04 3.06 2.69 3hj1B1 TYR 159 HB3 -0.44 0.12 0.15 -0.04 2.98 2.77 3hj1B1 TYR 159 HD2 -0.22 0.03 -0.07 -0.04 7.15 6.86 3hj1B1 TYR 159 HE2 -0.15 0.02 -0.36 -0.04 6.85 6.33 3hj1B1 ILE 160 H -0.15 0.72 -0.11 -0.55 8.25 8.16 3hj1B1 ILE 160 HA -0.54 -0.03 0.36 -0.75 4.18 3.21 3hj1B1 ILE 160 HB -0.60 0.16 0.10 -0.04 1.89 1.51 3hj1B1 ILE 160 HG12 -0.26 0.19 0.06 -0.04 1.49 1.44 3hj1B1 ILE 160 HG13 -1.17 -0.05 -0.03 -0.04 1.21 -0.08 3hj1B1 ILE 160 HG23 -0.66 -0.04 -0.09 -0.04 0.93 0.10 3hj1B1 ILE 160 HD13 -0.37 -0.03 -0.06 -0.04 0.88 0.38 3hj1B1 HIS 161 H 0.06 0.70 -0.16 -0.55 8.41 8.47 3hj1B1 HIS 161 HA 0.05 -0.04 0.28 -0.75 4.63 4.16 3hj1B1 HIS 161 HB2 0.24 0.06 0.06 -0.04 3.26 3.58 3hj1B1 HIS 161 HB3 0.13 0.10 0.18 -0.04 3.20 3.57 3hj1B1 HIS 161 HD2 0.25 0.00 -0.15 -0.04 6.97 7.03 3hj1B1 HIS 161 HE1 0.15 -0.02 -0.07 -0.04 7.75 7.76 3hj1B1 LEU 162 H -0.00 0.68 -0.19 -0.55 8.37 8.31 3hj1B1 LEU 162 HA -0.05 -0.01 0.40 -0.75 4.35 3.94 3hj1B1 LEU 162 HB2 0.00 0.16 0.14 -0.04 1.64 1.90 3hj1B1 LEU 162 HB3 0.20 -0.07 -0.02 -0.04 1.64 1.71 3hj1B1 LEU 162 HG 0.21 0.08 0.04 -0.04 1.64 1.93 3hj1B1 LEU 162 HD13 0.12 -0.02 -0.14 -0.04 0.93 0.86 3hj1B1 LEU 162 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 3hj1B1 VAL 163 H -0.29 0.61 -0.08 -0.55 8.24 7.92 3hj1B1 VAL 163 HA -0.10 0.01 0.42 -0.75 4.13 3.72 3hj1B1 VAL 163 HB -0.53 0.10 0.12 -0.04 2.12 1.78 3hj1B1 VAL 163 HG13 -0.30 -0.03 -0.21 -0.04 0.97 0.40 3hj1B1 VAL 163 HG23 -1.22 0.05 0.01 -0.04 0.95 -0.26 3hj1B1 LYS 164 H -0.14 0.71 -0.15 -0.55 8.42 8.29 3hj1B1 LYS 164 HA -0.04 -0.07 0.44 -0.75 4.32 3.90 3hj1B1 LYS 164 HB2 -0.05 0.19 0.12 -0.04 1.87 2.09 3hj1B1 LYS 164 HB3 -0.02 -0.09 -0.01 -0.04 1.79 1.63 3hj1B1 LYS 164 HG2 -0.05 -0.15 0.00 -0.04 1.46 1.22 3hj1B1 LYS 164 HG3 -0.13 0.06 0.00 -0.04 1.46 1.34 3hj1B1 LYS 164 HD2 -0.09 -0.08 -0.06 -0.04 1.69 1.42 3hj1B1 LYS 164 HD3 -0.01 0.10 -0.15 -0.04 1.68 1.59 3hj1B1 LYS 164 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 3hj1B1 LYS 164 HE3 0.02 -0.18 -0.01 -0.04 2.99 2.78 3hj1B1 ALA 165 H -0.12 0.84 -0.01 -0.55 8.40 8.57 3hj1B1 ALA 165 HA 0.02 -0.03 0.38 -0.75 4.34 3.96 3hj1B1 ALA 165 HB3 -0.10 0.02 0.07 -0.04 1.41 1.35 3hj1B1 TRP 166 H 0.33 0.65 -0.18 -0.55 7.97 8.23 3hj1B1 TRP 166 HA -0.19 0.06 0.41 -0.75 4.62 4.15 3hj1B1 TRP 166 HB2 -0.71 -0.04 0.02 -0.04 3.23 2.46 3hj1B1 TRP 166 HB3 -0.19 0.10 0.14 -0.04 3.23 3.24 3hj1B1 TRP 166 HD1 -0.53 0.17 -0.03 -0.04 7.22 6.79 3hj1B1 TRP 166 HE1 -0.26 0.04 -0.01 -0.04 10.20 9.93 3hj1B1 TRP 166 HE3 -0.11 0.17 0.02 -0.04 7.59 7.63 3hj1B1 TRP 166 HZ2 -0.47 0.10 -0.39 -0.04 7.44 6.64 3hj1B1 TRP 166 HZ3 -0.13 -0.06 -0.09 -0.04 7.13 6.81 3hj1B1 TRP 166 HH2 -1.96 -0.01 -0.13 -0.04 7.19 5.04 3hj1B1 GLY 167 H 0.07 0.72 -0.08 -0.55 8.43 8.60 3hj1B1 GLY 167 HA2 -1.07 -0.04 0.31 -0.51 4.01 2.69 3hj1B1 GLY 167 HA3 -0.24 0.01 0.29 -0.51 4.01 3.55 3hj1B1 LYS 168 H -0.13 0.76 -0.15 -0.55 8.42 8.35 3hj1B1 LYS 168 HA -0.13 0.14 0.45 -0.75 4.32 4.03 3hj1B1 LYS 168 HB2 -0.04 0.11 0.13 -0.04 1.87 2.02 3hj1B1 LYS 168 HB3 -0.05 -0.03 0.03 -0.04 1.79 1.70 3hj1B1 LYS 168 HG2 -0.05 -0.01 0.03 -0.04 1.46 1.39 3hj1B1 LYS 168 HG3 -0.05 0.08 0.06 -0.04 1.46 1.50 3hj1B1 LYS 168 HD2 0.00 0.05 -0.06 -0.04 1.69 1.64 3hj1B1 LYS 168 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 3hj1B1 LYS 168 HE2 -0.01 -0.09 -0.01 -0.04 2.99 2.84 3hj1B1 LYS 168 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3hj1B1 ALA 169 H -0.13 0.53 -0.07 -0.55 8.40 8.20 3hj1B1 ALA 169 HA -0.06 -0.04 0.41 -0.75 4.34 3.89 3hj1B1 ALA 169 HB3 -0.05 0.04 -0.09 -0.04 1.41 1.27 3hj1B1 ARG 170 H -0.44 0.44 -0.32 -0.55 8.46 7.58 3hj1B1 ARG 170 HA -0.18 0.12 0.55 -0.75 4.34 4.07 3hj1B1 ARG 170 HB2 -1.06 -0.03 0.04 -0.04 1.90 0.80 3hj1B1 ARG 170 HB3 -0.40 -0.09 0.13 -0.04 1.80 1.41 3hj1B1 ARG 170 HG2 -0.57 0.11 0.03 -0.04 1.67 1.21 3hj1B1 ARG 170 HG3 -0.30 -0.07 0.02 -0.04 1.67 1.28 3hj1B1 ARG 170 HD2 -0.14 0.11 -0.29 -0.04 3.22 2.86 3hj1B1 ARG 170 HD3 -0.07 0.14 -0.05 -0.04 3.22 3.20 3hj1B1 GLU 171 H -0.20 0.38 -0.46 -0.55 8.60 7.77 3hj1B1 GLU 171 HA -0.14 0.10 0.15 -0.75 4.29 3.64 3hj1B1 GLU 171 HB2 -0.17 0.09 -0.01 -0.04 2.09 1.96 3hj1B1 GLU 171 HB3 -0.18 -0.10 0.09 -0.04 1.99 1.76 3hj1B1 GLU 171 HG2 -0.11 0.16 -0.05 -0.04 2.34 2.30 3hj1B1 GLU 171 HG3 -0.09 0.01 -0.29 -0.04 2.34 1.92 3hj1B1 VAL 172 H -0.35 0.28 -0.39 -0.55 8.24 7.23 3hj1B1 VAL 172 HA -0.09 0.08 0.62 -0.75 4.13 3.99 3hj1B1 VAL 172 HB -0.65 -0.01 0.05 -0.04 2.12 1.47 3hj1B1 VAL 172 HG13 0.08 -0.03 -0.11 -0.04 0.97 0.86 3hj1B1 VAL 172 HG23 -0.59 0.04 -0.06 -0.04 0.95 0.29 3hj1B1 ILE 173 H -0.20 0.57 -0.20 -0.55 8.25 7.87 3hj1B1 ILE 173 HA 0.02 0.17 0.61 -0.75 4.18 4.23 3hj1B1 ILE 173 HB -0.09 0.04 -0.20 -0.04 1.89 1.60 3hj1B1 ILE 173 HG12 0.01 -0.01 -0.33 -0.04 1.49 1.12 3hj1B1 ILE 173 HG13 -0.08 -0.02 -0.26 -0.04 1.21 0.81 3hj1B1 ILE 173 HG23 -0.01 -0.04 -0.24 -0.04 0.93 0.60 3hj1B1 ILE 173 HD13 -0.04 0.01 -0.06 -0.04 0.88 0.75 3hj1B1 ALA 174 H -0.05 0.31 -0.42 -0.55 8.40 7.70 3hj1B1 ALA 174 HA -0.06 0.09 0.44 -0.75 4.34 4.05 3hj1B1 ALA 174 HB3 -0.10 0.07 -0.05 -0.04 1.41 1.28 3hj1B1 PRO 175 HA -0.02 0.28 0.20 -0.51 4.44 4.40 3hj1B1 PRO 175 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.24 3hj1B1 PRO 175 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 3hj1B1 PRO 175 HG2 0.00 -0.01 0.06 -0.04 2.03 2.04 3hj1B1 PRO 175 HG3 0.02 -0.05 0.05 -0.04 2.03 2.01 3hj1B1 PRO 175 HD2 -0.03 0.11 0.09 -0.04 3.68 3.81 3hj1B1 PRO 175 HD3 -0.02 0.18 -0.04 -0.04 3.65 3.73 3hj1B1 GLU 176 H -0.04 0.11 -0.26 -0.55 8.60 7.86 3hj1B1 GLU 176 HA -0.04 0.13 0.53 -0.75 4.29 4.16 3hj1B1 GLU 176 HB2 -0.04 0.02 0.08 -0.04 2.09 2.11 3hj1B1 GLU 176 HB3 -0.05 -0.05 0.06 -0.04 1.99 1.91 3hj1B1 GLU 176 HG2 -0.05 0.01 -0.16 -0.04 2.34 2.10 3hj1B1 GLU 176 HG3 -0.05 0.05 -0.27 -0.04 2.34 2.02 3hj1B1 ARG 177 H -0.07 0.37 -0.41 -0.55 8.46 7.80 3hj1B1 ARG 177 HA -0.07 0.19 0.83 -0.75 4.34 4.54 3hj1B1 ARG 177 HB2 -0.13 0.06 0.05 -0.04 1.90 1.85 3hj1B1 ARG 177 HB3 -0.11 0.01 0.13 -0.04 1.80 1.78 3hj1B1 ARG 177 HG2 -0.08 -0.20 -0.15 -0.04 1.67 1.21 3hj1B1 ARG 177 HG3 -0.11 0.06 -0.01 -0.04 1.67 1.56 3hj1B1 ARG 177 HD2 -0.07 0.03 -0.11 -0.04 3.22 3.03 3hj1B1 ARG 177 HD3 -0.07 -0.02 -0.08 -0.04 3.22 3.01 3hj1B1 SER 178 H -0.06 0.28 -0.45 -0.55 8.46 7.69 3hj1B1 SER 178 HA -0.05 0.11 0.29 -0.75 4.49 4.08 3hj1B1 SER 178 HB2 -0.06 0.10 0.17 -0.04 3.95 4.12 3hj1B1 SER 178 HB3 -0.05 -0.07 0.30 -0.04 3.93 4.07 3hj1B1 THR 179 H -0.10 0.31 -0.32 -0.55 8.28 7.62 3hj1B1 THR 179 HA -0.30 0.15 0.79 -0.75 4.39 4.28 3hj1B1 THR 179 HB -0.29 -0.05 0.19 -0.04 4.32 4.13 3hj1B1 THR 179 HG23 -0.14 0.06 -0.06 -0.04 1.22 1.04 3hj1B1 PHE 180 H -0.22 0.50 0.15 -0.55 8.34 8.21 3hj1B1 PHE 180 HA -0.07 0.03 0.23 -0.75 4.62 4.06 3hj1B1 PHE 180 HB2 -0.10 0.19 0.04 -0.04 3.15 3.24 3hj1B1 PHE 180 HB3 -0.08 -0.06 0.04 -0.04 3.06 2.92 3hj1B1 PHE 180 HD2 -0.12 0.00 -0.04 -0.04 7.28 7.08 3hj1B1 PHE 180 HE2 -0.31 0.02 -0.06 -0.04 7.38 6.98 3hj1B1 PHE 180 HZ -1.65 0.04 -0.08 -0.04 7.32 5.59 3hj1B1 ASN 181 H 0.16 0.09 0.16 -0.55 8.53 8.39 3hj1B1 ASN 181 HA 0.05 0.28 0.88 -0.75 4.76 5.22 3hj1B1 ASN 181 HB2 0.07 -0.10 0.17 -0.04 2.88 2.97 3hj1B1 ASN 181 HB3 0.06 0.16 0.10 -0.04 2.79 3.07 3hj1B1 ASN 181 HD21 0.11 0.06 0.06 -0.04 7.03 7.22 3hj1B1 ASN 181 HD22 0.07 0.11 0.04 -0.04 7.74 7.92 3hj1B1 SER 182 H 0.05 0.22 0.11 -0.55 8.46 8.30 3hj1B1 SER 182 HA 0.00 0.16 0.26 -0.75 4.49 4.16 3hj1B1 SER 182 HB2 0.05 -0.05 0.13 -0.04 3.95 4.05 3hj1B1 SER 182 HB3 0.04 0.06 -0.01 -0.04 3.93 3.98 3hj1B1 PHE 183 H 0.19 0.09 -0.16 -0.55 8.34 7.90 3hj1B1 PHE 183 HA 0.01 0.12 0.29 -0.75 4.62 4.29 3hj1B1 PHE 183 HB2 0.02 0.02 0.05 -0.04 3.15 3.20 3hj1B1 PHE 183 HB3 0.00 -0.00 0.02 -0.04 3.06 3.03 3hj1B1 PHE 183 HD2 0.01 0.01 -0.11 -0.04 7.28 7.15 3hj1B1 PHE 183 HE2 -0.06 0.02 -0.08 -0.04 7.38 7.22 3hj1B1 PHE 183 HZ -0.53 -0.07 -0.00 -0.04 7.32 6.67 3hj1B1 THR 184 H 0.06 0.13 -0.35 -0.55 8.28 7.57 3hj1B1 THR 184 HA -0.24 0.03 0.27 -0.75 4.39 3.69 3hj1B1 THR 184 HB -0.07 0.15 0.07 -0.04 4.32 4.44 3hj1B1 THR 184 HG23 -0.23 0.01 -0.17 -0.04 1.22 0.79 3hj1B1 VAL 185 H -0.15 0.35 -0.19 -0.55 8.24 7.70 3hj1B1 VAL 185 HA -0.30 0.08 0.36 -0.75 4.13 3.51 3hj1B1 VAL 185 HB -0.08 0.05 -0.01 -0.04 2.12 2.04 3hj1B1 VAL 185 HG13 0.07 0.02 -0.17 -0.04 0.97 0.85 3hj1B1 VAL 185 HG23 -0.15 0.02 -0.14 -0.04 0.95 0.64 3hj1B1 THR 186 H -0.17 0.46 -0.23 -0.55 8.28 7.79 3hj1B1 THR 186 HA -0.24 0.07 0.37 -0.75 4.39 3.83 3hj1B1 THR 186 HB -0.20 0.07 0.15 -0.04 4.32 4.29 3hj1B1 THR 186 HG23 -0.17 -0.01 -0.11 -0.04 1.22 0.89 3hj1B1 THR 187 H -0.36 0.52 -0.18 -0.55 8.28 7.71 3hj1B1 THR 187 HA -0.11 0.01 0.33 -0.75 4.39 3.86 3hj1B1 THR 187 HB -0.30 0.13 0.08 -0.04 4.32 4.19 3hj1B1 THR 187 HG23 -0.02 -0.01 -0.19 -0.04 1.22 0.97 3hj1B1 MET 188 H -0.20 0.50 -0.20 -0.55 8.47 8.02 3hj1B1 MET 188 HA -0.04 -0.03 0.38 -0.75 4.52 4.08 3hj1B1 MET 188 HB2 -0.22 0.12 0.13 -0.04 2.15 2.13 3hj1B1 MET 188 HB3 -0.65 0.01 -0.06 -0.04 2.03 1.30 3hj1B1 MET 188 HG2 -0.33 -0.04 -0.01 -0.04 2.63 2.20 3hj1B1 MET 188 HG3 -0.31 0.10 0.04 -0.04 2.56 2.35 3hj1B1 MET 188 HE3 -0.75 0.02 -0.07 -0.04 2.10 1.25 3hj1B1 ALA 189 H -0.04 0.67 -0.17 -0.55 8.40 8.31 3hj1B1 ALA 189 HA 0.36 0.02 0.40 -0.75 4.34 4.36 3hj1B1 ALA 189 HB3 -0.44 0.02 0.04 -0.04 1.41 0.99 3hj1B1 LEU 190 H -0.02 0.50 -0.20 -0.55 8.37 8.11 3hj1B1 LEU 190 HA 0.08 0.03 0.39 -0.75 4.35 4.11 3hj1B1 LEU 190 HB2 -0.01 0.08 0.10 -0.04 1.64 1.78 3hj1B1 LEU 190 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 3hj1B1 LEU 190 HG -0.07 0.26 0.02 -0.04 1.64 1.80 3hj1B1 LEU 190 HD13 0.03 -0.04 -0.08 -0.04 0.93 0.80 3hj1B1 LEU 190 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.84 3hj1B1 MET 191 H 0.01 0.44 -0.28 -0.55 8.47 8.09 3hj1B1 MET 191 HA -0.04 0.03 0.38 -0.75 4.52 4.13 3hj1B1 MET 191 HB2 -0.01 -0.04 0.00 -0.04 2.15 2.06 3hj1B1 MET 191 HB3 -0.07 0.13 0.09 -0.04 2.03 2.14 3hj1B1 MET 191 HG2 -0.12 0.00 -0.03 -0.04 2.63 2.44 3hj1B1 MET 191 HG3 -0.02 0.11 0.12 -0.04 2.56 2.73 3hj1B1 MET 191 HE3 -0.28 0.04 -0.01 -0.04 2.10 1.81 3hj1B1 VAL 192 H -0.06 0.38 -0.26 -0.55 8.24 7.75 3hj1B1 VAL 192 HA -0.49 0.02 0.39 -0.75 4.13 3.30 3hj1B1 VAL 192 HB 0.11 0.17 0.10 -0.04 2.12 2.46 3hj1B1 VAL 192 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.64 3hj1B1 VAL 192 HG23 -0.54 0.03 0.04 -0.04 0.95 0.45 3hj1B1 LEU 193 H -0.02 0.33 -0.29 -0.55 8.37 7.85 3hj1B1 LEU 193 HA -0.04 0.01 0.36 -0.75 4.35 3.93 3hj1B1 LEU 193 HB2 0.01 0.17 0.10 -0.04 1.64 1.88 3hj1B1 LEU 193 HB3 0.06 0.01 -0.18 -0.04 1.64 1.49 3hj1B1 LEU 193 HG -0.19 0.13 -0.00 -0.04 1.64 1.53 3hj1B1 LEU 193 HD13 -0.10 0.00 -0.06 -0.04 0.93 0.73 3hj1B1 LEU 193 HD23 -0.55 -0.02 -0.06 -0.04 0.89 0.22 3hj1B1 GLN 194 H -0.05 0.53 -0.11 -0.55 8.47 8.29 3hj1B1 GLN 194 HA -0.10 0.19 0.40 -0.75 4.36 4.10 3hj1B1 GLN 194 HB2 -0.07 0.21 0.19 -0.04 2.15 2.43 3hj1B1 GLN 194 HB3 -0.10 -0.06 -0.06 -0.04 2.02 1.76 3hj1B1 GLN 194 HG2 -0.19 0.08 -0.24 -0.04 2.40 2.01 3hj1B1 GLN 194 HG3 -0.07 0.16 -0.01 -0.04 2.39 2.43 3hj1B1 GLN 194 HE21 0.00 0.21 0.25 -0.04 6.97 7.39 3hj1B1 GLN 194 HE22 -0.35 0.52 0.14 -0.04 7.69 7.95 3hj1B1 GLU 195 H -0.08 0.56 -0.15 -0.55 8.60 8.38 3hj1B1 GLU 195 HA -0.00 0.01 0.45 -0.75 4.29 3.99 3hj1B1 GLU 195 HB2 -0.06 0.12 0.13 -0.04 2.09 2.23 3hj1B1 GLU 195 HB3 0.09 -0.06 0.05 -0.04 1.99 2.03 3hj1B1 GLU 195 HG2 -0.06 0.10 0.05 -0.04 2.34 2.39 3hj1B1 GLU 195 HG3 -0.05 -0.07 -0.03 -0.04 2.34 2.15 3hj1B1 LEU 196 H -0.00 0.38 -0.32 -0.55 8.37 7.89 3hj1B1 LEU 196 HA 0.07 0.09 0.69 -0.75 4.35 4.44 3hj1B1 LEU 196 HB2 0.06 0.01 0.12 -0.04 1.64 1.80 3hj1B1 LEU 196 HB3 0.14 -0.07 0.12 -0.04 1.64 1.79 3hj1B1 LEU 196 HG 0.02 0.20 -0.02 -0.04 1.64 1.80 3hj1B1 LEU 196 HD13 0.07 -0.04 -0.07 -0.04 0.93 0.85 3hj1B1 LEU 196 HD23 0.12 -0.01 -0.03 -0.04 0.89 0.92 3hj1B1 GLY 197 H 0.02 0.45 -0.30 -0.55 8.43 8.05 3hj1B1 GLY 197 HA2 0.06 0.06 0.34 -0.51 4.01 3.96 3hj1B1 GLY 197 HA3 0.06 0.05 0.67 -0.51 4.01 4.27 3hj1B1 LEU 198 H 0.06 0.59 -0.03 -0.55 8.37 8.43 3hj1B1 LEU 198 HA 0.19 0.19 0.65 -0.75 4.35 4.63 3hj1B1 LEU 198 HB2 0.10 -0.03 0.03 -0.04 1.64 1.69 3hj1B1 LEU 198 HB3 0.10 -0.06 0.11 -0.04 1.64 1.75 3hj1B1 LEU 198 HG 0.07 0.08 -0.31 -0.04 1.64 1.43 3hj1B1 LEU 198 HD13 0.16 -0.02 -0.03 -0.04 0.93 1.00 3hj1B1 LEU 198 HD23 -0.18 0.02 -0.09 -0.04 0.89 0.60 3hj1B1 LEU 199 H -0.04 0.34 -0.34 -0.55 8.37 7.78 3hj1B1 LEU 199 HA -0.76 0.12 0.35 -0.75 4.35 3.31 3hj1B1 LEU 199 HB2 0.01 -0.02 -0.39 -0.04 1.64 1.20 3hj1B1 LEU 199 HB3 -0.17 -0.06 -0.17 -0.04 1.64 1.19 3hj1B1 LEU 199 HG -0.27 0.12 -0.01 -0.04 1.64 1.44 3hj1B1 LEU 199 HD13 -0.30 -0.00 0.06 -0.04 0.93 0.65 3hj1B1 LEU 199 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 3hj1B1 PRO 200 HA -0.31 0.11 0.66 -0.51 4.44 4.39 3hj1B1 PRO 200 HB2 -0.40 0.06 -0.10 -0.04 2.28 1.80 3hj1B1 PRO 200 HB3 -0.23 0.06 0.03 -0.04 2.02 1.84 3hj1B1 PRO 200 HG2 -0.79 -0.04 -0.10 -0.04 2.03 1.06 3hj1B1 PRO 200 HG3 -0.40 0.10 -0.13 -0.04 2.03 1.56 3hj1B1 PRO 200 HD2 -0.71 0.05 0.14 -0.04 3.68 3.11 3hj1B1 PRO 200 HD3 -2.08 0.18 0.03 -0.04 3.65 1.74 3hj1B1 VAL 201 H -0.24 0.13 0.17 -0.55 8.24 7.75 3hj1B1 VAL 201 HA -0.28 0.14 0.60 -0.75 4.13 3.83 3hj1B1 VAL 201 HB -0.13 -0.06 0.16 -0.04 2.12 2.06 3hj1B1 VAL 201 HG13 -0.08 -0.03 -0.18 -0.04 0.97 0.65 3hj1B1 VAL 201 HG23 -0.11 0.01 -0.00 -0.04 0.95 0.81 3hj1B1 PHE 202 H -0.09 0.60 0.22 -0.55 8.34 8.51 3hj1B1 PHE 202 HA -0.04 0.11 0.61 -0.75 4.62 4.54 3hj1B1 PHE 202 HB2 -0.08 -0.04 0.08 -0.04 3.15 3.07 3hj1B1 PHE 202 HB3 -0.05 -0.11 0.05 -0.04 3.06 2.90 3hj1B1 PHE 202 HD2 -0.14 0.04 -0.04 -0.04 7.28 7.10 3hj1B1 PHE 202 HE2 -0.19 0.02 -0.01 -0.04 7.38 7.16 3hj1B1 PHE 202 HZ -0.21 0.02 -0.05 -0.04 7.32 7.04 3hj1B1 SER 203 H -0.00 0.46 -0.16 -0.55 8.46 8.21 3hj1B1 SER 203 HA 0.10 0.21 0.28 -0.75 4.49 4.32 3hj1B1 SER 203 HB2 0.05 -0.03 0.13 -0.04 3.95 4.05 3hj1B1 SER 203 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 3hj1B1 LYS 204 H 0.10 0.02 -0.52 -0.55 8.42 7.47 3hj1B1 LYS 204 HA 0.09 0.29 0.91 -0.75 4.32 4.86 3hj1B1 LYS 204 HB2 0.06 -0.00 -0.14 -0.04 1.87 1.75 3hj1B1 LYS 204 HB3 0.07 -0.05 0.09 -0.04 1.79 1.85 3hj1B1 LYS 204 HG2 0.05 -0.03 -0.02 -0.04 1.46 1.42 3hj1B1 LYS 204 HG3 0.06 -0.03 -0.07 -0.04 1.46 1.38 3hj1B1 LYS 204 HD2 0.06 0.10 -0.01 -0.04 1.69 1.80 3hj1B1 LYS 204 HD3 0.05 0.02 -0.03 -0.04 1.68 1.68 3hj1B1 LYS 204 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.96 3hj1B1 LYS 204 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 3hj1B1 PRO 205 HA 0.10 -0.16 0.52 -0.51 4.44 4.39 3hj1B1 PRO 205 HB2 0.16 0.15 -0.50 -0.04 2.28 2.05 3hj1B1 PRO 205 HB3 0.14 -0.13 -0.16 -0.04 2.02 1.82 3hj1B1 PRO 205 HG2 0.18 0.08 0.03 -0.04 2.03 2.27 3hj1B1 PRO 205 HG3 0.21 -0.02 0.01 -0.04 2.03 2.19 3hj1B1 PRO 205 HD2 0.13 0.25 -0.14 -0.04 3.68 3.88 3hj1B1 PRO 205 HD3 0.15 0.26 -0.13 -0.04 3.65 3.90 3hj1B1 THR 206 H 0.08 -0.07 0.20 -0.55 8.28 7.94 3hj1B1 THR 206 HA 0.07 0.32 0.90 -0.75 4.39 4.93 3hj1B1 THR 206 HB 0.05 0.01 0.14 -0.04 4.32 4.47 3hj1B1 THR 206 HG23 0.06 0.07 -0.09 -0.04 1.22 1.21 3hj1B1 GLY 207 H 0.11 0.44 -0.06 -0.55 8.43 8.38 3hj1B1 GLY 207 HA2 0.10 -0.00 0.39 -0.51 4.01 3.99 3hj1B1 GLY 207 HA3 0.15 0.01 0.26 -0.51 4.01 3.92 3hj1B1 GLU 208 H 0.06 0.12 0.16 -0.55 8.60 8.40 3hj1B1 GLU 208 HA -0.14 0.16 0.40 -0.75 4.29 3.94 3hj1B1 GLU 208 HB2 -0.05 -0.04 0.17 -0.04 2.09 2.13 3hj1B1 GLU 208 HB3 -0.72 0.01 -0.02 -0.04 1.99 1.22 3hj1B1 GLU 208 HG2 -0.59 0.03 0.01 -0.04 2.34 1.75 3hj1B1 GLU 208 HG3 -0.22 0.05 0.10 -0.04 2.34 2.23 3hj1B1 PHE 209 H 0.25 -0.09 -0.49 -0.55 8.34 7.46 3hj1B1 PHE 209 HA 0.12 0.24 0.71 -0.75 4.62 4.93 3hj1B1 PHE 209 HB2 0.33 -0.06 -0.03 -0.04 3.15 3.34 3hj1B1 PHE 209 HB3 0.09 0.09 0.10 -0.04 3.06 3.30 3hj1B1 PHE 209 HD2 0.12 -0.04 -0.14 -0.04 7.28 7.18 3hj1B1 PHE 209 HE2 0.14 0.05 -0.06 -0.04 7.38 7.46 3hj1B1 PHE 209 HZ -0.18 -0.01 -0.04 -0.04 7.32 7.06 3hj1B1 GLY 210 H 0.17 0.59 -0.40 -0.55 8.43 8.24 3hj1B1 GLY 210 HA2 0.17 0.15 0.14 -0.51 4.01 3.95 3hj1B1 GLY 210 HA3 0.24 0.11 0.36 -0.51 4.01 4.21 3hj1B1 GLU 211 H 0.30 -0.15 -0.33 -0.55 8.60 7.87 3hj1B1 GLU 211 HA 0.11 0.19 0.39 -0.75 4.29 4.22 3hj1B1 GLU 211 HB2 -0.06 -0.03 -0.19 -0.04 2.09 1.77 3hj1B1 GLU 211 HB3 0.22 0.04 -0.23 -0.04 1.99 1.97 3hj1B1 GLU 211 HG2 0.12 -0.01 -0.42 -0.04 2.34 1.99 3hj1B1 GLU 211 HG3 0.12 0.25 0.00 -0.04 2.34 2.67 3hj1B1 LEU 212 H 0.02 0.61 0.30 -0.55 8.37 8.76 3hj1B1 LEU 212 HA 0.08 -0.03 0.70 -0.75 4.35 4.35 3hj1B1 LEU 212 HB2 0.07 0.08 0.14 -0.04 1.64 1.89 3hj1B1 LEU 212 HB3 0.11 -0.06 0.03 -0.04 1.64 1.69 3hj1B1 LEU 212 HG -0.09 0.07 -0.11 -0.04 1.64 1.47 3hj1B1 LEU 212 HD13 0.08 0.03 -0.07 -0.04 0.93 0.93 3hj1B1 LEU 212 HD23 -0.57 -0.01 -0.07 -0.04 0.89 0.20 3hj1B1 THR 213 H 0.05 0.06 0.21 -0.55 8.28 8.06 3hj1B1 THR 213 HA 0.05 0.26 0.84 -0.75 4.39 4.79 3hj1B1 THR 213 HB 0.05 -0.02 0.16 -0.04 4.32 4.46 3hj1B1 THR 213 HG23 0.08 0.05 -0.06 -0.04 1.22 1.25 3hj1B1 VAL 214 H 0.03 0.19 0.15 -0.55 8.24 8.06 3hj1B1 VAL 214 HA -0.00 0.13 0.43 -0.75 4.13 3.93 3hj1B1 VAL 214 HB 0.02 -0.03 0.15 -0.04 2.12 2.22 3hj1B1 VAL 214 HG13 0.02 0.04 -0.13 -0.04 0.97 0.86 3hj1B1 VAL 214 HG23 0.02 0.01 0.06 -0.04 0.95 1.01 3hj1B1 ALA 215 H 0.03 0.06 -0.07 -0.55 8.40 7.88 3hj1B1 ALA 215 HA 0.03 0.13 0.37 -0.75 4.34 4.12 3hj1B1 ALA 215 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 3hj1B1 ASP 216 H 0.04 -0.06 -0.28 -0.55 8.40 7.55 3hj1B1 ASP 216 HA 0.06 0.12 0.40 -0.75 4.63 4.46 3hj1B1 ASP 216 HB2 0.03 0.13 0.15 -0.04 2.71 2.98 3hj1B1 ASP 216 HB3 0.08 0.12 -0.09 -0.04 2.70 2.77 3hj1B1 ALA 217 H -0.02 0.37 -0.22 -0.55 8.40 7.99 3hj1B1 ALA 217 HA 0.15 0.07 0.43 -0.75 4.34 4.23 3hj1B1 ALA 217 HB3 -0.27 0.02 0.07 -0.04 1.41 1.19 3hj1B1 GLU 218 H 0.02 0.59 0.01 -0.55 8.60 8.68 3hj1B1 GLU 218 HA 0.05 0.06 0.31 -0.75 4.29 3.95 3hj1B1 GLU 218 HB2 0.03 -0.02 0.12 -0.04 2.09 2.18 3hj1B1 GLU 218 HB3 0.03 0.01 -0.02 -0.04 1.99 1.98 3hj1B1 GLU 218 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 3hj1B1 GLU 218 HG3 0.01 0.05 0.05 -0.04 2.34 2.40 3hj1B1 MET 219 H 0.06 0.46 -0.28 -0.55 8.47 8.16 3hj1B1 MET 219 HA 0.05 0.04 0.43 -0.75 4.52 4.28 3hj1B1 MET 219 HB2 0.06 0.16 0.15 -0.04 2.15 2.48 3hj1B1 MET 219 HB3 0.05 -0.01 -0.07 -0.04 2.03 1.96 3hj1B1 MET 219 HG2 0.04 -0.06 0.02 -0.04 2.63 2.58 3hj1B1 MET 219 HG3 0.04 -0.06 -0.03 -0.04 2.56 2.47 3hj1B1 MET 219 HE3 0.04 0.01 0.02 -0.04 2.10 2.12 3hj1B1 LEU 220 H 0.10 0.37 -0.14 -0.55 8.37 8.16 3hj1B1 LEU 220 HA 0.06 0.05 0.50 -0.75 4.35 4.21 3hj1B1 LEU 220 HB2 0.10 0.03 0.12 -0.04 1.64 1.85 3hj1B1 LEU 220 HB3 0.14 0.06 0.09 -0.04 1.64 1.89 3hj1B1 LEU 220 HG -0.08 -0.00 -0.10 -0.04 1.64 1.42 3hj1B1 LEU 220 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 3hj1B1 LEU 220 HD23 -0.25 0.00 -0.14 -0.04 0.89 0.46 3hj1B1 LEU 221 H 0.11 0.49 -0.14 -0.55 8.37 8.29 3hj1B1 LEU 221 HA 0.11 0.02 0.38 -0.75 4.35 4.11 3hj1B1 LEU 221 HB2 0.08 0.01 0.08 -0.04 1.64 1.77 3hj1B1 LEU 221 HB3 0.08 0.06 -0.01 -0.04 1.64 1.73 3hj1B1 LEU 221 HG 0.21 0.00 0.01 -0.04 1.64 1.83 3hj1B1 LEU 221 HD13 0.09 -0.02 -0.32 -0.04 0.93 0.64 3hj1B1 LEU 221 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 3hj1B1 GLN 222 H 0.08 0.54 -0.09 -0.55 8.47 8.46 3hj1B1 GLN 222 HA 0.07 -0.00 0.40 -0.75 4.36 4.07 3hj1B1 GLN 222 HB2 0.05 0.08 0.17 -0.04 2.15 2.41 3hj1B1 GLN 222 HB3 0.05 0.10 0.11 -0.04 2.02 2.24 3hj1B1 GLN 222 HG2 0.04 0.02 -0.13 -0.04 2.40 2.28 3hj1B1 GLN 222 HG3 0.04 -0.03 0.05 -0.04 2.39 2.40 3hj1B1 GLN 222 HE21 0.03 -0.08 -0.03 -0.04 6.97 6.85 3hj1B1 GLN 222 HE22 0.04 0.04 -0.02 -0.04 7.69 7.70 3hj1B1 GLU 223 H 0.08 0.24 -0.47 -0.55 8.60 7.90 3hj1B1 GLU 223 HA 0.04 0.06 0.57 -0.75 4.29 4.20 3hj1B1 GLU 223 HB2 0.04 -0.05 0.07 -0.04 2.09 2.11 3hj1B1 GLU 223 HB3 0.07 0.11 0.07 -0.04 1.99 2.20 3hj1B1 GLU 223 HG2 0.03 -0.06 0.00 -0.04 2.34 2.28 3hj1B1 GLU 223 HG3 0.03 0.00 0.07 -0.04 2.34 2.40 3hj1B1 PHE 224 H 0.20 0.33 -0.20 -0.55 8.34 8.12 3hj1B1 PHE 224 HA -0.01 -0.06 0.34 -0.75 4.62 4.14 3hj1B1 PHE 224 HB2 -0.03 -0.01 0.06 -0.04 3.15 3.13 3hj1B1 PHE 224 HB3 0.01 0.09 0.13 -0.04 3.06 3.25 3hj1B1 PHE 224 HD2 0.01 -0.02 -0.14 -0.04 7.28 7.09 3hj1B1 PHE 224 HE2 0.03 0.01 -0.28 -0.04 7.38 7.10 3hj1B1 PHE 224 HZ -0.03 0.04 -0.37 -0.04 7.32 6.93 3hj1B1 LYS 225 H -0.67 0.13 0.18 -0.55 8.42 7.50 3hj1B1 LYS 225 HA -0.32 0.16 0.97 -0.75 4.32 4.38 3hj1B1 LYS 225 HB2 -0.26 -0.07 0.08 -0.04 1.87 1.58 3hj1B1 LYS 225 HB3 -0.19 0.05 0.03 -0.04 1.79 1.65 3hj1B1 LYS 225 HG2 -0.12 0.16 -0.23 -0.04 1.46 1.23 3hj1B1 LYS 225 HG3 -0.10 -0.08 0.00 -0.04 1.46 1.24 3hj1B1 LYS 225 HD2 -0.08 -0.07 0.01 -0.04 1.69 1.51 3hj1B1 LYS 225 HD3 -0.08 0.12 -0.04 -0.04 1.68 1.64 3hj1B1 LYS 225 HE2 -0.04 -0.08 -0.01 -0.04 2.99 2.82 3hj1B1 LYS 225 HE3 -0.03 -0.07 -0.00 -0.04 2.99 2.84 3hj1B1 LEU 226 H -0.26 0.12 0.08 -0.55 8.37 7.77 3hj1B1 LEU 226 HA -0.36 0.18 0.66 -0.75 4.35 4.08 3hj1B1 LEU 226 HB2 -0.09 -0.04 0.04 -0.04 1.64 1.52 3hj1B1 LEU 226 HB3 -0.49 -0.01 0.06 -0.04 1.64 1.15 3hj1B1 LEU 226 HG 0.11 0.02 -0.08 -0.04 1.64 1.65 3hj1B1 LEU 226 HD13 0.17 -0.01 -0.05 -0.04 0.93 0.99 3hj1B1 LEU 226 HD23 -0.33 0.03 0.02 -0.04 0.89 0.57 3hj1B1 PRO 227 HA -0.04 0.14 0.48 -0.51 4.44 4.51 3hj1B1 PRO 227 HB2 0.21 -0.16 0.03 -0.04 2.28 2.33 3hj1B1 PRO 227 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 3hj1B1 PRO 227 HG2 0.05 0.02 0.07 -0.04 2.03 2.13 3hj1B1 PRO 227 HG3 -0.03 0.13 0.10 -0.04 2.03 2.19 3hj1B1 PRO 227 HD2 -0.54 0.02 0.20 -0.04 3.68 3.32 3hj1B1 PRO 227 HD3 -0.19 0.32 0.20 -0.04 3.65 3.94 3hj1B1 PRO 228 HA 0.01 0.13 0.35 -0.51 4.44 4.42 3hj1B1 PRO 228 HB2 -0.00 -0.01 0.02 -0.04 2.28 2.24 3hj1B1 PRO 228 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 3hj1B1 PRO 228 HG2 -0.02 0.03 0.09 -0.04 2.03 2.10 3hj1B1 PRO 228 HG3 -0.02 0.09 0.11 -0.04 2.03 2.17 3hj1B1 PRO 228 HD2 -0.01 0.07 0.22 -0.04 3.68 3.91 3hj1B1 PRO 228 HD3 -0.03 0.23 0.23 -0.04 3.65 4.03 3hj1B1 ILE 229 H 0.03 0.13 -0.31 -0.55 8.25 7.55 3hj1B1 ILE 229 HA -0.03 0.06 0.38 -0.75 4.18 3.84 3hj1B1 ILE 229 HB -0.05 0.01 0.06 -0.04 1.89 1.87 3hj1B1 ILE 229 HG12 -0.18 0.03 -0.06 -0.04 1.49 1.24 3hj1B1 ILE 229 HG13 -0.16 -0.04 -0.04 -0.04 1.21 0.93 3hj1B1 ILE 229 HG23 -0.09 0.01 -0.09 -0.04 0.93 0.71 3hj1B1 ILE 229 HD13 -0.07 0.00 0.01 -0.04 0.88 0.78 3hj1B1 TYR 230 H 0.24 0.61 -0.34 -0.55 8.29 8.24 3hj1B1 TYR 230 HA -0.02 -0.01 0.28 -0.75 4.56 4.05 3hj1B1 TYR 230 HB2 -0.03 0.27 0.01 -0.04 3.06 3.27 3hj1B1 TYR 230 HB3 0.11 -0.02 0.00 -0.04 2.98 3.04 3hj1B1 TYR 230 HD2 -0.27 0.00 0.01 -0.04 7.15 6.84 3hj1B1 TYR 230 HE2 -1.21 -0.01 -0.02 -0.04 6.85 5.57 3hj1B1 ASP 231 H 0.10 0.46 -0.36 -0.55 8.40 8.05 3hj1B1 ASP 231 HA 0.17 0.07 0.51 -0.75 4.63 4.63 3hj1B1 ASP 231 HB2 0.03 0.19 0.11 -0.04 2.71 3.00 3hj1B1 ASP 231 HB3 0.01 -0.06 0.09 -0.04 2.70 2.70 3hj1B1 SER 232 H 0.03 0.58 -0.33 -0.55 8.46 8.19 3hj1B1 SER 232 HA 0.05 0.15 0.82 -0.75 4.49 4.76 3hj1B1 SER 232 HB2 0.00 -0.06 0.17 -0.04 3.95 4.02 3hj1B1 SER 232 HB3 0.00 -0.01 0.03 -0.04 3.93 3.92 3hj1B1 LEU 233 H 0.08 0.45 -0.33 -0.55 8.37 8.02 3hj1B1 LEU 233 HA 0.01 0.11 0.75 -0.75 4.35 4.47 3hj1B1 LEU 233 HB2 0.00 0.24 0.10 -0.04 1.64 1.94 3hj1B1 LEU 233 HB3 0.00 -0.06 0.12 -0.04 1.64 1.66 3hj1B1 LEU 233 HG -0.15 -0.10 -0.28 -0.04 1.64 1.07 3hj1B1 LEU 233 HD13 -0.13 0.05 -0.23 -0.04 0.93 0.57 3hj1B1 LEU 233 HD23 -0.62 -0.00 -0.09 -0.04 0.89 0.14 3hj1B1 HIS 234 H 0.18 0.22 -0.21 -0.55 8.41 8.06 3hj1B1 HIS 234 HA 0.27 0.13 0.40 -0.75 4.63 4.67 3hj1B1 HIS 234 HB2 -0.03 0.04 0.05 -0.04 3.26 3.29 3hj1B1 HIS 234 HB3 -0.01 0.01 0.08 -0.04 3.20 3.24 3hj1B1 HIS 234 HD2 -0.13 0.06 0.03 -0.04 6.97 6.89 3hj1B1 HIS 234 HE1 -1.19 0.06 0.06 -0.04 7.75 6.63 3hj1B1 ASP 235 H 0.11 0.07 -0.27 -0.55 8.40 7.76 3hj1B1 ASP 235 HA 0.09 0.24 0.80 -0.75 4.63 5.00 3hj1B1 ASP 235 HB2 0.06 0.01 -0.01 -0.04 2.71 2.73 3hj1B1 ASP 235 HB3 0.04 0.01 0.13 -0.04 2.70 2.85 3hj1B1 ASP 236 H 0.07 0.23 -0.26 -0.55 8.40 7.90 3hj1B1 ASP 236 HA 0.03 0.17 0.85 -0.75 4.63 4.93 3hj1B1 ASP 236 HB2 0.02 0.14 -0.18 -0.04 2.71 2.65 3hj1B1 ASP 236 HB3 0.02 0.01 0.16 -0.04 2.70 2.85 3hj1B1 ASP 237 H 0.04 0.27 0.09 -0.55 8.40 8.25 3hj1B1 ASP 237 HA 0.05 0.10 0.41 -0.75 4.63 4.43 3hj1B1 ASP 237 HB2 0.04 0.03 0.10 -0.04 2.71 2.84 3hj1B1 ASP 237 HB3 0.04 0.04 0.03 -0.04 2.70 2.77 3hj1B1 GLU 238 H 0.01 0.09 -0.19 -0.55 8.60 7.96 3hj1B1 GLU 238 HA 0.01 0.13 0.49 -0.75 4.29 4.16 3hj1B1 GLU 238 HB2 0.00 -0.03 0.04 -0.04 2.09 2.06 3hj1B1 GLU 238 HB3 -0.00 0.06 -0.03 -0.04 1.99 1.98 3hj1B1 GLU 238 HG2 -0.00 0.03 0.01 -0.04 2.34 2.34 3hj1B1 GLU 238 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 3hj1B1 LYS 239 H 0.00 0.11 -0.18 -0.55 8.42 7.80 3hj1B1 LYS 239 HA -0.02 0.10 0.54 -0.75 4.32 4.18 3hj1B1 LYS 239 HB2 -0.01 0.10 0.19 -0.04 1.87 2.11 3hj1B1 LYS 239 HB3 -0.05 0.04 0.01 -0.04 1.79 1.75 3hj1B1 LYS 239 HG2 -0.02 0.02 0.02 -0.04 1.46 1.43 3hj1B1 LYS 239 HG3 -0.01 -0.12 0.02 -0.04 1.46 1.31 3hj1B1 LYS 239 HD2 0.00 -0.04 0.07 -0.04 1.69 1.67 3hj1B1 LYS 239 HD3 -0.02 0.14 0.05 -0.04 1.68 1.81 3hj1B1 LYS 239 HE2 -0.02 0.00 0.01 -0.04 2.99 2.95 3hj1B1 LYS 239 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 3hj1B1 LEU 240 H 0.00 0.53 0.05 -0.55 8.37 8.41 3hj1B1 LEU 240 HA -0.09 0.04 0.36 -0.75 4.35 3.91 3hj1B1 LEU 240 HB2 0.01 0.27 0.16 -0.04 1.64 2.04 3hj1B1 LEU 240 HB3 0.02 -0.06 0.11 -0.04 1.64 1.68 3hj1B1 LEU 240 HG -0.01 -0.04 -0.21 -0.04 1.64 1.34 3hj1B1 LEU 240 HD13 -0.19 -0.02 0.01 -0.04 0.93 0.69 3hj1B1 LEU 240 HD23 -0.00 0.03 -0.17 -0.04 0.89 0.70 3hj1B1 GLY 241 H 0.03 0.52 -0.23 -0.55 8.43 8.20 3hj1B1 GLY 241 HA2 0.08 -0.02 0.39 -0.51 4.01 3.96 3hj1B1 GLY 241 HA3 0.06 0.15 0.29 -0.51 4.01 4.01 3hj1B1 GLU 242 H 0.03 0.38 -0.42 -0.55 8.60 8.04 3hj1B1 GLU 242 HA 0.14 0.03 0.59 -0.75 4.29 4.30 3hj1B1 GLU 242 HB2 -0.00 0.22 0.19 -0.04 2.09 2.46 3hj1B1 GLU 242 HB3 0.04 -0.04 -0.01 -0.04 1.99 1.94 3hj1B1 GLU 242 HG2 0.02 -0.05 0.05 -0.04 2.34 2.32 3hj1B1 GLU 242 HG3 0.01 0.10 0.08 -0.04 2.34 2.48 3hj1B1 ALA 243 H -0.01 0.41 -0.08 -0.55 8.40 8.17 3hj1B1 ALA 243 HA 0.05 0.05 0.57 -0.75 4.34 4.26 3hj1B1 ALA 243 HB3 -0.21 0.03 0.10 -0.04 1.41 1.29 3hj1B1 VAL 244 H 0.16 0.56 0.02 -0.55 8.24 8.43 3hj1B1 VAL 244 HA 0.22 0.04 0.42 -0.75 4.13 4.05 3hj1B1 VAL 244 HB 0.14 0.05 0.08 -0.04 2.12 2.35 3hj1B1 VAL 244 HG13 0.10 -0.02 -0.16 -0.04 0.97 0.86 3hj1B1 VAL 244 HG23 0.06 0.07 0.03 -0.04 0.95 1.07 3hj1B1 PHE 245 H 0.32 0.47 -0.36 -0.55 8.34 8.22 3hj1B1 PHE 245 HA 0.19 -0.00 0.39 -0.75 4.62 4.44 3hj1B1 PHE 245 HB2 0.17 0.07 0.16 -0.04 3.15 3.52 3hj1B1 PHE 245 HB3 0.15 0.12 0.18 -0.04 3.06 3.47 3hj1B1 PHE 245 HD2 0.27 0.01 -0.05 -0.04 7.28 7.46 3hj1B1 PHE 245 HE2 -0.07 -0.01 -0.00 -0.04 7.38 7.25 3hj1B1 PHE 245 HZ -0.09 0.15 0.09 -0.04 7.32 7.42 3hj1B1 PHE 246 H 0.36 0.42 -0.22 -0.55 8.34 8.36 3hj1B1 PHE 246 HA -0.06 0.02 0.42 -0.75 4.62 4.25 3hj1B1 PHE 246 HB2 0.09 0.03 0.15 -0.04 3.15 3.37 3hj1B1 PHE 246 HB3 0.07 0.12 0.22 -0.04 3.06 3.43 3hj1B1 PHE 246 HD2 0.04 0.02 -0.06 -0.04 7.28 7.24 3hj1B1 PHE 246 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 3hj1B1 PHE 246 HZ 0.02 0.02 -0.01 -0.04 7.32 7.30 3hj1B1 CYS 247 H 0.25 0.54 -0.14 -0.55 8.50 8.61 3hj1B1 CYS 247 HA -0.01 0.01 0.38 -0.75 4.58 4.20 3hj1B1 CYS 247 HB2 0.01 0.10 0.13 -0.04 2.97 3.18 3hj1B1 CYS 247 HB3 -0.41 -0.05 -0.04 -0.04 2.97 2.43 3hj1B1 LEU 248 H 0.07 0.59 -0.21 -0.55 8.37 8.27 3hj1B1 LEU 248 HA 0.14 -0.02 0.49 -0.75 4.35 4.21 3hj1B1 LEU 248 HB2 -0.06 0.15 0.15 -0.04 1.64 1.84 3hj1B1 LEU 248 HB3 -0.05 -0.06 -0.05 -0.04 1.64 1.44 3hj1B1 LEU 248 HG 0.17 0.19 0.04 -0.04 1.64 2.00 3hj1B1 LEU 248 HD13 0.21 -0.02 -0.09 -0.04 0.93 0.98 3hj1B1 LEU 248 HD23 -0.19 -0.01 -0.02 -0.04 0.89 0.63 3hj1B1 GLN 249 H -0.33 0.60 -0.13 -0.55 8.47 8.06 3hj1B1 GLN 249 HA -0.26 -0.01 0.45 -0.75 4.36 3.78 3hj1B1 GLN 249 HB2 -0.42 0.21 0.20 -0.04 2.15 2.10 3hj1B1 GLN 249 HB3 -0.28 -0.07 -0.01 -0.04 2.02 1.62 3hj1B1 GLN 249 HG2 -0.58 -0.05 -0.02 -0.04 2.40 1.71 3hj1B1 GLN 249 HG3 -0.98 0.32 0.10 -0.04 2.39 1.79 3hj1B1 GLN 249 HE21 0.10 -0.09 0.07 -0.04 6.97 7.01 3hj1B1 GLN 249 HE22 -0.11 0.41 0.03 -0.04 7.69 7.98 3hj1B1 ARG 250 H -0.27 0.51 -0.18 -0.55 8.46 7.97 3hj1B1 ARG 250 HA -0.17 -0.00 0.30 -0.75 4.34 3.71 3hj1B1 ARG 250 HB2 -0.13 0.11 0.12 -0.04 1.90 1.96 3hj1B1 ARG 250 HB3 -0.09 -0.03 -0.01 -0.04 1.80 1.63 3hj1B1 ARG 250 HG2 -0.93 0.18 0.03 -0.04 1.67 0.92 3hj1B1 ARG 250 HG3 -0.42 -0.01 -0.04 -0.04 1.67 1.15 3hj1B1 ARG 250 HD2 -0.41 -0.00 -0.02 -0.04 3.22 2.74 3hj1B1 ARG 250 HD3 -0.14 -0.00 -0.01 -0.04 3.22 3.02 3hj1B1 PHE 251 H 0.15 0.62 -0.12 -0.55 8.34 8.44 3hj1B1 PHE 251 HA -0.02 -0.02 0.46 -0.75 4.62 4.29 3hj1B1 PHE 251 HB2 0.18 0.02 0.10 -0.04 3.15 3.41 3hj1B1 PHE 251 HB3 0.01 0.12 0.20 -0.04 3.06 3.35 3hj1B1 PHE 251 HD2 -0.01 0.05 -0.05 -0.04 7.28 7.24 3hj1B1 PHE 251 HE2 -0.18 -0.02 -0.14 -0.04 7.38 7.00 3hj1B1 PHE 251 HZ 0.29 -0.04 -0.09 -0.04 7.32 7.44 3hj1B1 ALA 252 H 0.01 0.63 -0.15 -0.55 8.40 8.35 3hj1B1 ALA 252 HA -0.11 -0.01 0.35 -0.75 4.34 3.81 3hj1B1 ALA 252 HB3 -0.16 0.02 0.01 -0.04 1.41 1.23 3hj1B1 GLU 253 H -0.10 0.55 -0.16 -0.55 8.60 8.34 3hj1B1 GLU 253 HA -0.08 0.01 0.40 -0.75 4.29 3.86 3hj1B1 GLU 253 HB2 -0.10 0.00 0.08 -0.04 2.09 2.03 3hj1B1 GLU 253 HB3 -0.10 0.10 0.14 -0.04 1.99 2.08 3hj1B1 GLU 253 HG2 -0.11 -0.00 -0.23 -0.04 2.34 1.96 3hj1B1 GLU 253 HG3 -0.08 -0.04 -0.02 -0.04 2.34 2.15 3hj1B1 TYR 254 H -0.06 0.75 -0.06 -0.55 8.29 8.37 3hj1B1 TYR 254 HA -0.25 -0.01 0.42 -0.75 4.56 3.96 3hj1B1 TYR 254 HB2 -0.29 0.24 0.17 -0.04 3.06 3.13 3hj1B1 TYR 254 HB3 -0.66 0.05 0.13 -0.04 2.98 2.46 3hj1B1 TYR 254 HD2 -0.95 0.03 -0.20 -0.04 7.15 5.99 3hj1B1 TYR 254 HE2 -0.79 -0.01 -0.05 -0.04 6.85 5.96 3hj1B1 TYR 255 H -0.32 0.56 -0.16 -0.55 8.29 7.82 3hj1B1 TYR 255 HA -0.15 0.04 0.72 -0.75 4.56 4.42 3hj1B1 TYR 255 HB2 -1.53 0.09 0.05 -0.04 3.06 1.62 3hj1B1 TYR 255 HB3 -1.10 -0.04 0.05 -0.04 2.98 1.85 3hj1B1 TYR 255 HD2 -0.51 0.08 -0.03 -0.04 7.15 6.65 3hj1B1 TYR 255 HE2 -0.23 0.01 -0.13 -0.04 6.85 6.46 3hj1B1 ALA 256 H -0.11 0.48 -0.18 -0.55 8.40 8.04 3hj1B1 ALA 256 HA 0.08 0.03 0.60 -0.75 4.34 4.29 3hj1B1 ALA 256 HB3 0.04 0.01 -0.01 -0.04 1.41 1.40 3hj1B1 LYS 257 H -0.11 0.29 -0.35 -0.55 8.42 7.70 3hj1B1 LYS 257 HA -0.05 0.14 0.78 -0.75 4.32 4.44 3hj1B1 LYS 257 HB2 -0.17 0.14 0.04 -0.04 1.87 1.84 3hj1B1 LYS 257 HB3 -0.13 -0.10 0.05 -0.04 1.79 1.57 3hj1B1 LYS 257 HG2 -0.07 -0.05 -0.05 -0.04 1.46 1.26 3hj1B1 LYS 257 HG3 -0.06 -0.04 -0.22 -0.04 1.46 1.09 3hj1B1 LYS 257 HD2 -0.10 0.08 -0.04 -0.04 1.69 1.59 3hj1B1 LYS 257 HD3 -0.11 -0.04 -0.04 -0.04 1.68 1.44 3hj1B1 LYS 257 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.83 3hj1B1 LYS 257 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.84 3hj1B1 TYR 258 H -0.06 0.18 -0.00 -0.55 8.29 7.86 3hj1B1 TYR 258 HA -0.39 -0.04 0.33 -0.75 4.56 3.70 3hj1B1 TYR 258 HB2 -0.47 0.26 0.12 -0.04 3.06 2.93 3hj1B1 TYR 258 HB3 -0.34 -0.04 0.07 -0.04 2.98 2.63 3hj1B1 TYR 258 HD2 -1.39 0.00 -0.14 -0.04 7.15 5.58 3hj1B1 TYR 258 HE2 -0.26 0.00 -0.23 -0.04 6.85 6.33 3hj1B1 ASP 259 H -0.72 0.12 0.18 -0.55 8.40 7.43 3hj1B1 ASP 259 HA -0.22 0.14 0.70 -0.75 4.63 4.50 3hj1B1 ASP 259 HB2 -0.24 0.13 0.16 -0.04 2.71 2.72 3hj1B1 ASP 259 HB3 -0.37 -0.03 0.26 -0.04 2.70 2.52 3hj1B1 PHE 260 H 0.03 0.31 0.26 -0.55 8.34 8.39 3hj1B1 PHE 260 HA -0.05 0.23 0.55 -0.75 4.62 4.59 3hj1B1 PHE 260 HB2 -0.06 -0.01 0.14 -0.04 3.15 3.18 3hj1B1 PHE 260 HB3 -0.06 0.18 0.11 -0.04 3.06 3.25 3hj1B1 PHE 260 HD2 0.22 0.09 0.05 -0.04 7.28 7.60 3hj1B1 PHE 260 HE2 0.34 -0.01 -0.06 -0.04 7.38 7.61 3hj1B1 PHE 260 HZ 0.16 -0.06 -0.08 -0.04 7.32 7.31 3hj1B1 SER 261 H -0.03 0.02 -0.04 -0.55 8.46 7.86 3hj1B1 SER 261 HA -0.02 0.16 0.39 -0.75 4.49 4.26 3hj1B1 SER 261 HB2 -0.03 0.02 0.09 -0.04 3.95 3.99 3hj1B1 SER 261 HB3 -0.03 0.00 0.11 -0.04 3.93 3.98 3hj1B1 ALA 262 H -0.17 0.02 -0.43 -0.55 8.40 7.27 3hj1B1 ALA 262 HA -0.35 0.20 1.10 -0.75 4.34 4.54 3hj1B1 ALA 262 HB3 -0.15 -0.01 0.04 -0.04 1.41 1.24 3hj1B1 GLY 263 H -0.27 0.35 0.12 -0.55 8.43 8.09 3hj1B1 GLY 263 HA2 -0.07 0.07 0.29 -0.51 4.01 3.80 3hj1B1 GLY 263 HA3 -0.18 0.05 0.28 -0.51 4.01 3.65 3hj1B1 THR 264 H 0.14 0.35 0.01 -0.55 8.28 8.23 3hj1B1 THR 264 HA 0.24 0.23 0.93 -0.75 4.39 5.04 3hj1B1 THR 264 HB -0.03 -0.01 0.09 -0.04 4.32 4.32 3hj1B1 THR 264 HG23 0.03 0.01 -0.18 -0.04 1.22 1.04 3hj1B1 VAL 265 H 0.16 0.64 0.34 -0.55 8.24 8.83 3hj1B1 VAL 265 HA 0.07 0.13 0.95 -0.75 4.13 4.53 3hj1B1 VAL 265 HB 0.09 -0.10 0.25 -0.04 2.12 2.32 3hj1B1 VAL 265 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.77 3hj1B1 VAL 265 HG23 0.21 0.04 -0.07 -0.04 0.95 1.09 3hj1B1 SER 266 H 0.08 0.32 0.14 -0.55 8.46 8.45 3hj1B1 SER 266 HA 0.12 0.15 0.69 -0.75 4.49 4.70 3hj1B1 SER 266 HB2 0.16 0.12 -0.07 -0.04 3.95 4.11 3hj1B1 SER 266 HB3 0.17 0.23 -0.25 -0.04 3.93 4.03 3hj1B1 LEU 267 H 0.18 0.16 0.11 -0.55 8.37 8.27 3hj1B1 LEU 267 HA 0.08 0.25 0.71 -0.75 4.35 4.63 3hj1B1 LEU 267 HB2 -0.03 -0.07 0.05 -0.04 1.64 1.55 3hj1B1 LEU 267 HB3 0.15 0.09 0.09 -0.04 1.64 1.93 3hj1B1 LEU 267 HG 0.14 -0.07 -0.02 -0.04 1.64 1.66 3hj1B1 LEU 267 HD13 -0.17 0.01 -0.03 -0.04 0.93 0.70 3hj1B1 LEU 267 HD23 0.03 0.07 -0.22 -0.04 0.89 0.73 3hj1B1 ILE 268 H 0.18 -0.08 -0.10 -0.55 8.25 7.70 3hj1B1 ILE 268 HA 0.19 0.25 0.55 -0.75 4.18 4.42 3hj1B1 ILE 268 HB 0.25 -0.10 0.04 -0.04 1.89 2.04 3hj1B1 ILE 268 HG12 0.17 0.19 0.06 -0.04 1.49 1.86 3hj1B1 ILE 268 HG13 0.18 -0.22 -0.01 -0.04 1.21 1.12 3hj1B1 ILE 268 HG23 0.24 0.07 -0.12 -0.04 0.93 1.07 3hj1B1 ILE 268 HD13 0.14 0.02 0.06 -0.04 0.88 1.07 3hj1B1 HIS 269 H 0.22 -0.09 -0.35 -0.55 8.41 7.64 3hj1B1 HIS 269 HA 0.08 0.25 0.60 -0.75 4.63 4.79 3hj1B1 HIS 269 HB2 0.12 0.04 -0.26 -0.04 3.26 3.12 3hj1B1 HIS 269 HB3 0.13 -0.11 0.04 -0.04 3.20 3.22 3hj1B1 HIS 269 HD2 0.08 0.04 -0.04 -0.04 6.97 7.00 3hj1B1 HIS 269 HE1 0.06 0.00 -0.07 -0.04 7.75 7.70 3hj1B1 PRO 270 HA 0.09 -0.06 0.54 -0.51 4.44 4.50 3hj1B1 PRO 270 HB2 0.02 0.04 0.03 -0.04 2.28 2.32 3hj1B1 PRO 270 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 3hj1B1 PRO 270 HG2 -0.05 0.07 -0.03 -0.04 2.03 1.99 3hj1B1 PRO 270 HG3 -0.01 0.09 0.06 -0.04 2.03 2.13 3hj1B1 PRO 270 HD2 -0.12 0.13 0.03 -0.04 3.68 3.68 3hj1B1 PRO 270 HD3 -0.01 0.11 -0.44 -0.04 3.65 3.27 3hj1B1 ARG 271 H 0.16 0.18 0.29 -0.55 8.46 8.54 3hj1B1 ARG 271 HA 0.29 0.13 0.40 -0.75 4.34 4.41 3hj1B1 ARG 271 HB2 0.16 0.24 -0.11 -0.04 1.90 2.14 3hj1B1 ARG 271 HB3 0.15 -0.06 0.16 -0.04 1.80 2.00 3hj1B1 ARG 271 HG2 0.43 0.02 0.01 -0.04 1.67 2.10 3hj1B1 ARG 271 HG3 0.19 -0.04 -0.26 -0.04 1.67 1.52 3hj1B1 ARG 271 HD2 0.13 -0.03 0.01 -0.04 3.22 3.28 3hj1B1 ARG 271 HD3 0.23 0.01 -0.03 -0.04 3.22 3.39 3hj1B1 ARG 272 H 0.24 0.35 -0.28 -0.55 8.46 8.22 3hj1B1 ARG 272 HA 0.13 0.01 0.35 -0.75 4.34 4.08 3hj1B1 ARG 272 HB2 0.09 0.07 0.03 -0.04 1.90 2.04 3hj1B1 ARG 272 HB3 0.17 -0.07 0.03 -0.04 1.80 1.89 3hj1B1 ARG 272 HG2 0.10 0.12 -0.28 -0.04 1.67 1.56 3hj1B1 ARG 272 HG3 -0.13 -0.02 -0.04 -0.04 1.67 1.43 3hj1B1 ARG 272 HD2 0.19 -0.04 -0.12 -0.04 3.22 3.22 3hj1B1 ARG 272 HD3 0.16 -0.05 -0.27 -0.04 3.22 3.02 3hj1B1 HIS 273 H 0.16 0.07 0.21 -0.55 8.41 8.31 3hj1B1 HIS 273 HA 0.05 0.32 0.45 -0.75 4.63 4.70 3hj1B1 HIS 273 HB2 0.02 0.08 0.20 -0.04 3.26 3.52 3hj1B1 HIS 273 HB3 0.03 -0.26 0.12 -0.04 3.20 3.05 3hj1B1 HIS 273 HD2 0.00 0.02 0.05 -0.04 6.97 7.00 3hj1B1 HIS 273 HE1 0.02 0.05 0.10 -0.04 7.75 7.87 3hj1B1 ARG 274 H -0.29 0.87 0.31 -0.55 8.46 8.80 3hj1B1 ARG 274 HA 0.15 0.04 0.46 -0.75 4.34 4.24 3hj1B1 ARG 274 HB2 -0.05 -0.06 0.17 -0.04 1.90 1.92 3hj1B1 ARG 274 HB3 0.10 0.04 0.01 -0.04 1.80 1.91 3hj1B1 ARG 274 HG2 0.06 -0.06 -0.02 -0.04 1.67 1.60 3hj1B1 ARG 274 HG3 -0.07 0.10 -0.29 -0.04 1.67 1.38 3hj1B1 ARG 274 HD2 -0.04 0.06 0.02 -0.04 3.22 3.23 3hj1B1 ARG 274 HD3 0.04 0.05 0.07 -0.04 3.22 3.34 3hj1B1 THR 275 H 0.66 0.15 -0.14 -0.55 8.28 8.41 3hj1B1 THR 275 HA 0.13 0.10 0.43 -0.75 4.39 4.29 3hj1B1 THR 275 HB 0.05 0.02 0.06 -0.04 4.32 4.40 3hj1B1 THR 275 HG23 0.17 0.03 0.04 -0.04 1.22 1.41 3hj1B1 VAL 276 H 0.19 0.16 -0.26 -0.55 8.24 7.78 3hj1B1 VAL 276 HA 0.02 0.08 0.59 -0.75 4.13 4.07 3hj1B1 VAL 276 HB 0.07 0.11 0.07 -0.04 2.12 2.34 3hj1B1 VAL 276 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.84 3hj1B1 VAL 276 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.93 3hj1B1 TYR 277 H 0.23 0.59 -0.14 -0.55 8.29 8.41 3hj1B1 TYR 277 HA 0.03 -0.01 0.45 -0.75 4.56 4.28 3hj1B1 TYR 277 HB2 0.09 -0.02 -0.02 -0.04 3.06 3.08 3hj1B1 TYR 277 HB3 0.08 0.16 0.14 -0.04 2.98 3.32 3hj1B1 TYR 277 HD2 0.11 -0.00 -0.06 -0.04 7.15 7.16 3hj1B1 TYR 277 HE2 0.15 0.05 -0.25 -0.04 6.85 6.76 3hj1B1 GLU 278 H 0.11 0.64 -0.08 -0.55 8.60 8.71 3hj1B1 GLU 278 HA -0.18 0.05 0.46 -0.75 4.29 3.86 3hj1B1 GLU 278 HB2 0.06 0.06 0.14 -0.04 2.09 2.31 3hj1B1 GLU 278 HB3 0.02 0.19 0.15 -0.04 1.99 2.31 3hj1B1 GLU 278 HG2 -0.02 -0.01 -0.16 -0.04 2.34 2.11 3hj1B1 GLU 278 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 3hj1B1 ARG 279 H -0.03 0.38 -0.29 -0.55 8.46 7.97 3hj1B1 ARG 279 HA -0.05 -0.00 0.44 -0.75 4.34 3.98 3hj1B1 ARG 279 HB2 -0.02 0.04 0.15 -0.04 1.90 2.02 3hj1B1 ARG 279 HB3 -0.03 0.14 0.17 -0.04 1.80 2.03 3hj1B1 ARG 279 HG2 -0.03 -0.06 0.04 -0.04 1.67 1.59 3hj1B1 ARG 279 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.61 3hj1B1 ARG 279 HD2 -0.05 0.00 -0.58 -0.04 3.22 2.56 3hj1B1 ARG 279 HD3 -0.02 -0.03 -0.09 -0.04 3.22 3.05 3hj1B1 VAL 280 H -0.11 0.60 -0.10 -0.55 8.24 8.08 3hj1B1 VAL 280 HA -0.14 -0.00 0.41 -0.75 4.13 3.65 3hj1B1 VAL 280 HB -0.20 0.13 0.18 -0.04 2.12 2.19 3hj1B1 VAL 280 HG13 -0.64 -0.02 -0.13 -0.04 0.97 0.15 3hj1B1 VAL 280 HG23 -0.05 0.04 0.01 -0.04 0.95 0.91 3hj1B1 VAL 281 H -0.33 0.64 -0.19 -0.55 8.24 7.81 3hj1B1 VAL 281 HA -0.18 -0.01 0.35 -0.75 4.13 3.54 3hj1B1 VAL 281 HB -0.31 0.13 0.21 -0.04 2.12 2.10 3hj1B1 VAL 281 HG13 -0.07 0.01 -0.10 -0.04 0.97 0.77 3hj1B1 VAL 281 HG23 -0.71 0.04 0.02 -0.04 0.95 0.27 3hj1B1 ARG 282 H -0.10 0.54 -0.15 -0.55 8.46 8.19 3hj1B1 ARG 282 HA -0.03 -0.01 0.34 -0.75 4.34 3.88 3hj1B1 ARG 282 HB2 -0.04 0.11 0.21 -0.04 1.90 2.13 3hj1B1 ARG 282 HB3 -0.02 -0.07 0.03 -0.04 1.80 1.70 3hj1B1 ARG 282 HG2 -0.02 -0.07 0.03 -0.04 1.67 1.57 3hj1B1 ARG 282 HG3 -0.05 0.13 0.09 -0.04 1.67 1.80 3hj1B1 ARG 282 HD2 -0.02 -0.03 -0.07 -0.04 3.22 3.05 3hj1B1 ARG 282 HD3 -0.03 -0.01 -0.04 -0.04 3.22 3.10 3hj1B1 ARG 283 H -0.04 0.58 -0.11 -0.55 8.46 8.34 3hj1B1 ARG 283 HA 0.00 -0.03 0.49 -0.75 4.34 4.04 3hj1B1 ARG 283 HB2 -0.02 0.00 0.12 -0.04 1.90 1.96 3hj1B1 ARG 283 HB3 -0.03 0.17 0.15 -0.04 1.80 2.05 3hj1B1 ARG 283 HG2 0.01 -0.00 -0.03 -0.04 1.67 1.61 3hj1B1 ARG 283 HG3 0.03 0.02 -0.21 -0.04 1.67 1.47 3hj1B1 ARG 283 HD2 0.01 -0.08 0.12 -0.04 3.22 3.23 3hj1B1 ARG 283 HD3 0.00 -0.00 0.03 -0.04 3.22 3.21 3hj1B1 HIS 284 H 0.04 0.65 -0.12 -0.55 8.41 8.43 3hj1B1 HIS 284 HA 0.09 0.03 0.44 -0.75 4.63 4.44 3hj1B1 HIS 284 HB2 -0.12 0.06 0.08 -0.04 3.26 3.24 3hj1B1 HIS 284 HB3 -0.02 0.13 0.17 -0.04 3.20 3.43 3hj1B1 HIS 284 HD2 0.11 0.04 -0.12 -0.04 6.97 6.96 3hj1B1 HIS 284 HE1 0.26 -0.14 -0.08 -0.04 7.75 7.74 3hj1B1 LEU 285 H 0.05 0.77 -0.09 -0.55 8.37 8.56 3hj1B1 LEU 285 HA -0.05 -0.04 0.43 -0.75 4.35 3.93 3hj1B1 LEU 285 HB2 -0.00 0.15 0.13 -0.04 1.64 1.88 3hj1B1 LEU 285 HB3 -0.02 -0.09 0.01 -0.04 1.64 1.50 3hj1B1 LEU 285 HG 0.07 0.15 -0.00 -0.04 1.64 1.82 3hj1B1 LEU 285 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.79 3hj1B1 LEU 285 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.76 3hj1B1 GLU 286 H 0.00 0.52 -0.16 -0.55 8.60 8.41 3hj1B1 GLU 286 HA 0.00 0.00 0.55 -0.75 4.29 4.09 3hj1B1 GLU 286 HB2 0.01 0.12 0.15 -0.04 2.09 2.33 3hj1B1 GLU 286 HB3 0.00 -0.07 0.04 -0.04 1.99 1.92 3hj1B1 GLU 286 HG2 -0.00 -0.08 0.04 -0.04 2.34 2.26 3hj1B1 GLU 286 HG3 -0.00 0.36 0.14 -0.04 2.34 2.79 3hj1B1 LEU 287 H 0.03 0.56 -0.04 -0.55 8.37 8.38 3hj1B1 LEU 287 HA 0.06 -0.01 0.47 -0.75 4.35 4.12 3hj1B1 LEU 287 HB2 0.18 0.17 0.20 -0.04 1.64 2.15 3hj1B1 LEU 287 HB3 0.27 -0.06 0.08 -0.04 1.64 1.89 3hj1B1 LEU 287 HG 0.05 0.12 0.11 -0.04 1.64 1.87 3hj1B1 LEU 287 HD13 0.08 0.02 -0.04 -0.04 0.93 0.95 3hj1B1 LEU 287 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.85 3hj1B1 LEU 288 H -0.06 0.60 -0.13 -0.55 8.37 8.24 3hj1B1 LEU 288 HA -0.09 -0.03 0.44 -0.75 4.35 3.92 3hj1B1 LEU 288 HB2 -0.32 0.21 0.11 -0.04 1.64 1.59 3hj1B1 LEU 288 HB3 -0.09 0.06 0.11 -0.04 1.64 1.68 3hj1B1 LEU 288 HG 0.06 -0.05 -0.05 -0.04 1.64 1.56 3hj1B1 LEU 288 HD13 -0.10 -0.02 0.00 -0.04 0.93 0.77 3hj1B1 LEU 288 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 3hj1B1 GLY 289 H -0.02 0.77 -0.03 -0.55 8.43 8.60 3hj1B1 GLY 289 HA2 -0.00 -0.03 0.49 -0.51 4.01 3.96 3hj1B1 GLY 289 HA3 0.03 0.11 0.35 -0.51 4.01 3.99 3hj1B1 SER 290 H 0.01 0.51 -0.27 -0.55 8.46 8.17 3hj1B1 SER 290 HA -0.03 0.01 0.39 -0.75 4.49 4.11 3hj1B1 SER 290 HB2 -0.01 0.12 0.17 -0.04 3.95 4.20 3hj1B1 SER 290 HB3 -0.04 -0.06 0.02 -0.04 3.93 3.80 3hj1B1 ARG 291 H -0.06 0.50 -0.05 -0.55 8.46 8.30 3hj1B1 ARG 291 HA -0.25 0.00 0.41 -0.75 4.34 3.75 3hj1B1 ARG 291 HB2 -0.12 0.06 0.13 -0.04 1.90 1.93 3hj1B1 ARG 291 HB3 -0.61 0.10 0.15 -0.04 1.80 1.40 3hj1B1 ARG 291 HG2 -1.56 -0.02 -0.02 -0.04 1.67 0.03 3hj1B1 ARG 291 HG3 -2.01 -0.04 -0.19 -0.04 1.67 -0.61 3hj1B1 ARG 291 HD2 -0.42 -0.04 0.09 -0.04 3.22 2.80 3hj1B1 ARG 291 HD3 -0.27 0.03 0.02 -0.04 3.22 2.97 3hj1B1 LYS 292 H -0.09 0.76 -0.08 -0.55 8.42 8.45 3hj1B1 LYS 292 HA 0.21 -0.02 0.50 -0.75 4.32 4.26 3hj1B1 LYS 292 HB2 0.15 0.08 0.14 -0.04 1.87 2.19 3hj1B1 LYS 292 HB3 0.04 0.04 0.19 -0.04 1.79 2.02 3hj1B1 LYS 292 HG2 -0.45 -0.10 -0.19 -0.04 1.46 0.68 3hj1B1 LYS 292 HG3 0.27 0.17 0.07 -0.04 1.46 1.93 3hj1B1 LYS 292 HD2 -0.60 -0.02 -0.03 -0.04 1.69 1.00 3hj1B1 LYS 292 HD3 -0.40 -0.05 -0.05 -0.04 1.68 1.14 3hj1B1 LYS 292 HE2 0.10 0.01 -0.02 -0.04 2.99 3.04 3hj1B1 LYS 292 HE3 -0.13 -0.03 -0.09 -0.04 2.99 2.69 3hj1B1 ARG 293 H 0.03 0.67 -0.09 -0.55 8.46 8.52 3hj1B1 ARG 293 HA -0.32 -0.06 0.33 -0.75 4.34 3.54 3hj1B1 ARG 293 HB2 -0.63 0.02 0.13 -0.04 1.90 1.38 3hj1B1 ARG 293 HB3 -0.18 0.16 0.17 -0.04 1.80 1.91 3hj1B1 ARG 293 HG2 -0.20 -0.01 -0.26 -0.04 1.67 1.17 3hj1B1 ARG 293 HG3 -0.49 -0.10 0.02 -0.04 1.67 1.06 3hj1B1 ARG 293 HD2 -0.22 0.05 -0.01 -0.04 3.22 3.00 3hj1B1 ARG 293 HD3 -0.22 -0.03 -0.03 -0.04 3.22 2.90 3hj1B1 LEU 294 H -0.08 0.57 -0.16 -0.55 8.37 8.15 3hj1B1 LEU 294 HA -0.03 -0.02 0.44 -0.75 4.35 3.99 3hj1B1 LEU 294 HB2 -0.09 0.08 0.14 -0.04 1.64 1.73 3hj1B1 LEU 294 HB3 -0.13 0.15 0.18 -0.04 1.64 1.80 3hj1B1 LEU 294 HG -0.04 -0.05 0.03 -0.04 1.64 1.54 3hj1B1 LEU 294 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.80 3hj1B1 LEU 294 HD23 -0.07 -0.01 -0.19 -0.04 0.89 0.57 3hj1B1 GLU 295 H -0.00 0.64 -0.10 -0.55 8.60 8.59 3hj1B1 GLU 295 HA 0.08 -0.01 0.50 -0.75 4.29 4.11 3hj1B1 GLU 295 HB2 0.30 0.17 0.11 -0.04 2.09 2.63 3hj1B1 GLU 295 HB3 0.22 -0.12 -0.01 -0.04 1.99 2.04 3hj1B1 GLU 295 HG2 -0.29 0.25 0.12 -0.04 2.34 2.37 3hj1B1 GLU 295 HG3 -0.39 -0.11 0.00 -0.04 2.34 1.81 3hj1B1 TRP 296 H 0.52 0.72 -0.01 -0.55 7.97 8.66 3hj1B1 TRP 296 HA 0.10 -0.01 0.52 -0.75 4.62 4.47 3hj1B1 TRP 296 HB2 0.06 0.15 0.15 -0.04 3.23 3.55 3hj1B1 TRP 296 HB3 0.08 -0.10 -0.01 -0.04 3.23 3.16 3hj1B1 TRP 296 HD1 0.14 0.04 -0.04 -0.04 7.22 7.32 3hj1B1 TRP 296 HE1 0.11 0.25 -0.01 -0.04 10.20 10.51 3hj1B1 TRP 296 HE3 0.14 -0.04 -0.01 -0.04 7.59 7.64 3hj1B1 TRP 296 HZ2 0.03 0.03 -0.32 -0.04 7.44 7.15 3hj1B1 TRP 296 HZ3 0.17 -0.05 -0.03 -0.04 7.13 7.17 3hj1B1 TRP 296 HH2 0.07 0.11 -0.36 -0.04 7.19 6.97 3hj1B1 GLU 297 H 0.18 0.63 -0.16 -0.55 8.60 8.71 3hj1B1 GLU 297 HA 0.12 -0.04 0.48 -0.75 4.29 4.09 3hj1B1 GLU 297 HB2 0.04 0.23 0.17 -0.04 2.09 2.49 3hj1B1 GLU 297 HB3 0.03 -0.06 0.02 -0.04 1.99 1.94 3hj1B1 GLU 297 HG2 0.01 0.23 0.07 -0.04 2.34 2.61 3hj1B1 GLU 297 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.27 3hj1B1 LYS 298 H 0.11 0.46 -0.11 -0.55 8.42 8.32 3hj1B1 LYS 298 HA 0.04 0.01 0.42 -0.75 4.32 4.04 3hj1B1 LYS 298 HB2 0.09 0.08 0.22 -0.04 1.87 2.22 3hj1B1 LYS 298 HB3 0.06 -0.04 0.05 -0.04 1.79 1.82 3hj1B1 LYS 298 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 3hj1B1 LYS 298 HG3 0.03 0.18 0.07 -0.04 1.46 1.69 3hj1B1 LYS 298 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 3hj1B1 LYS 298 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 3hj1B1 LYS 298 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 3hj1B1 LYS 298 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 3hj1B1 HIS 299 H 0.21 0.55 -0.21 -0.55 8.41 8.42 3hj1B1 HIS 299 HA 0.12 0.04 0.38 -0.75 4.63 4.41 3hj1B1 HIS 299 HB2 0.03 -0.02 0.07 -0.04 3.26 3.31 3hj1B1 HIS 299 HB3 0.00 0.11 0.16 -0.04 3.20 3.43 3hj1B1 HIS 299 HD2 -0.06 0.03 -0.19 -0.04 6.97 6.70 3hj1B1 HIS 299 HE1 -0.37 0.01 -0.05 -0.04 7.75 7.30 3hj1B1 ILE 300 H 0.15 0.52 -0.12 -0.55 8.25 8.24 3hj1B1 ILE 300 HA -0.02 0.09 0.25 -0.75 4.18 3.75 3hj1B1 ILE 300 HB 0.09 0.07 0.13 -0.04 1.89 2.14 3hj1B1 ILE 300 HG12 0.09 0.05 -0.37 -0.04 1.49 1.22 3hj1B1 ILE 300 HG13 0.18 -0.02 -0.09 -0.04 1.21 1.25 3hj1B1 ILE 300 HG23 0.04 -0.03 -0.11 -0.04 0.93 0.78 3hj1B1 ILE 300 HD13 0.16 -0.04 -0.15 -0.04 0.88 0.81 3hj1B1 ALA 301 H 0.01 0.63 -0.20 -0.55 8.40 8.29 3hj1B1 ALA 301 HA -0.02 -0.03 0.34 -0.75 4.34 3.88 3hj1B1 ALA 301 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 3hj1B1 GLU 302 H -0.10 0.37 -0.36 -0.55 8.60 7.96 3hj1B1 GLU 302 HA -0.20 0.06 0.59 -0.75 4.29 3.99 3hj1B1 GLU 302 HB2 -0.19 0.10 0.11 -0.04 2.09 2.07 3hj1B1 GLU 302 HB3 -0.45 -0.08 0.09 -0.04 1.99 1.52 3hj1B1 GLU 302 HG2 -0.10 -0.05 0.02 -0.04 2.34 2.17 3hj1B1 GLU 302 HG3 -0.06 0.05 0.01 -0.04 2.34 2.30 3hj1B1 HIS 303 H -0.17 0.39 -0.35 -0.55 8.41 7.73 3hj1B1 HIS 303 HA -0.10 0.08 0.76 -0.75 4.63 4.62 3hj1B1 HIS 303 HB2 -0.53 0.01 0.11 -0.04 3.26 2.82 3hj1B1 HIS 303 HB3 -0.14 -0.10 0.10 -0.04 3.20 3.01 3hj1B1 HIS 303 HD2 -0.59 0.08 -0.05 -0.04 6.97 6.36 3hj1B1 HIS 303 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.66 3hj1B1 LYS 304 H -0.04 0.20 -0.02 -0.55 8.42 7.99 3hj1B1 LYS 304 HA -0.01 0.22 0.18 -0.75 4.32 3.96 3hj1B1 LYS 304 HB2 -0.02 -0.03 0.10 -0.04 1.87 1.88 3hj1B1 LYS 304 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 3hj1B1 LYS 304 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.42 3hj1B1 LYS 304 HG3 -0.04 0.18 0.06 -0.04 1.46 1.62 3hj1B1 LYS 304 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 3hj1B1 LYS 304 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.59 3hj1B1 LYS 304 HE2 -0.02 -0.05 0.04 -0.04 2.99 2.92 3hj1B1 LYS 304 HE3 -0.03 0.19 0.09 -0.04 2.99 3.20 3hj1B1 GLU 305 H 0.02 0.08 -0.29 -0.55 8.60 7.86 3hj1B1 GLU 305 HA 0.01 0.10 0.39 -0.75 4.29 4.04 3hj1B1 GLU 305 HB2 0.02 0.02 0.11 -0.04 2.09 2.20 3hj1B1 GLU 305 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 3hj1B1 GLU 305 HG2 0.03 0.06 -0.23 -0.04 2.34 2.16 3hj1B1 GLU 305 HG3 0.02 0.00 -0.05 -0.04 2.34 2.27 3hj1B1 ASP 306 H 0.03 0.56 -0.25 -0.55 8.40 8.19 3hj1B1 ASP 306 HA 0.03 0.07 0.73 -0.75 4.63 4.72 3hj1B1 ASP 306 HB2 0.06 0.29 0.08 -0.04 2.71 3.10 3hj1B1 ASP 306 HB3 0.11 -0.15 0.08 -0.04 2.70 2.69 3hj1B1 GLY 307 H 0.03 0.46 -0.28 -0.55 8.43 8.10 3hj1B1 GLY 307 HA2 0.06 0.03 0.48 -0.51 4.01 4.07 3hj1B1 GLY 307 HA3 0.04 -0.01 0.31 -0.51 4.01 3.83 3hj1B1 PRO 308 HA 0.04 0.05 0.34 -0.51 4.44 4.37 3hj1B1 PRO 308 HB2 0.03 0.01 0.08 -0.04 2.28 2.36 3hj1B1 PRO 308 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 3hj1B1 PRO 308 HG2 0.04 0.02 -0.12 -0.04 2.03 1.94 3hj1B1 PRO 308 HG3 0.03 0.02 0.05 -0.04 2.03 2.08 3hj1B1 PRO 308 HD2 0.04 0.08 0.24 -0.04 3.68 4.00 3hj1B1 PRO 308 HD3 0.03 0.10 0.21 -0.04 3.65 3.94 3hj1B1 LEU 309 H 0.07 0.11 0.11 -0.55 8.37 8.11 3hj1B1 LEU 309 HA 0.19 0.05 0.35 -0.75 4.35 4.19 3hj1B1 LEU 309 HB2 0.12 0.04 0.08 -0.04 1.64 1.83 3hj1B1 LEU 309 HB3 0.05 -0.01 0.10 -0.04 1.64 1.74 3hj1B1 LEU 309 HG 0.41 -0.02 -0.05 -0.04 1.64 1.94 3hj1B1 LEU 309 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 3hj1B1 LEU 309 HD23 -0.07 -0.02 -0.38 -0.04 0.89 0.38 3hj1B1 ASP 310 H 0.26 0.14 0.20 -0.55 8.40 8.46 3hj1B1 ASP 310 HA 0.11 0.15 0.69 -0.75 4.63 4.82 3hj1B1 ASP 310 HB2 0.12 0.24 0.14 -0.04 2.71 3.17 3hj1B1 ASP 310 HB3 0.22 -0.06 0.28 -0.04 2.70 3.10 3hj1B1 GLU 311 H 0.08 0.30 0.20 -0.55 8.60 8.63 3hj1B1 GLU 311 HA 0.10 0.08 0.26 -0.75 4.29 3.97 3hj1B1 GLU 311 HB2 0.05 -0.00 0.13 -0.04 2.09 2.23 3hj1B1 GLU 311 HB3 0.05 0.04 0.04 -0.04 1.99 2.07 3hj1B1 GLU 311 HG2 0.02 0.09 0.08 -0.04 2.34 2.49 3hj1B1 GLU 311 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 3hj1B1 ASN 312 H 0.09 0.12 -0.08 -0.55 8.53 8.11 3hj1B1 ASN 312 HA 0.07 0.12 0.55 -0.75 4.76 4.74 3hj1B1 ASN 312 HB2 0.08 -0.04 0.11 -0.04 2.88 2.99 3hj1B1 ASN 312 HB3 0.07 0.07 -0.07 -0.04 2.79 2.82 3hj1B1 ASN 312 HD21 0.04 0.06 0.02 -0.04 7.03 7.10 3hj1B1 ASN 312 HD22 0.05 -0.02 0.05 -0.04 7.74 7.78 3hj1B1 ASP 313 H 0.17 0.10 -0.13 -0.55 8.40 7.99 3hj1B1 ASP 313 HA 0.15 0.09 0.58 -0.75 4.63 4.70 3hj1B1 ASP 313 HB2 0.17 -0.01 0.18 -0.04 2.71 3.00 3hj1B1 ASP 313 HB3 0.39 0.08 0.17 -0.04 2.70 3.30 3hj1B1 PHE 314 H 0.31 0.46 -0.15 -0.55 8.34 8.41 3hj1B1 PHE 314 HA -0.52 0.06 0.38 -0.75 4.62 3.79 3hj1B1 PHE 314 HB2 -0.41 -0.02 0.04 -0.04 3.15 2.71 3hj1B1 PHE 314 HB3 -0.15 0.05 0.11 -0.04 3.06 3.02 3hj1B1 PHE 314 HD2 -1.17 0.01 -0.12 -0.04 7.28 5.96 3hj1B1 PHE 314 HE2 -0.45 -0.01 -0.08 -0.04 7.38 6.80 3hj1B1 PHE 314 HZ -0.25 0.18 0.10 -0.04 7.32 7.32 3hj1B1 SER 315 H 0.12 0.64 -0.02 -0.55 8.46 8.66 3hj1B1 SER 315 HA -0.08 0.02 0.51 -0.75 4.49 4.19 3hj1B1 SER 315 HB2 0.07 0.08 0.18 -0.04 3.95 4.24 3hj1B1 SER 315 HB3 0.04 0.09 0.18 -0.04 3.93 4.19 3hj1B1 ALA 316 H 0.02 0.51 -0.19 -0.55 8.40 8.19 3hj1B1 ALA 316 HA -0.01 0.00 0.42 -0.75 4.34 4.00 3hj1B1 ALA 316 HB3 0.04 0.03 0.14 -0.04 1.41 1.58 3hj1B1 SER 317 H -0.07 0.46 -0.21 -0.55 8.46 8.09 3hj1B1 SER 317 HA -0.00 0.01 0.47 -0.75 4.49 4.21 3hj1B1 SER 317 HB2 0.18 0.05 0.11 -0.04 3.95 4.25 3hj1B1 SER 317 HB3 -0.42 0.13 0.16 -0.04 3.93 3.75 3hj1B1 MET 318 H -0.36 0.48 -0.14 -0.55 8.47 7.90 3hj1B1 MET 318 HA -0.22 0.02 0.43 -0.75 4.52 4.00 3hj1B1 MET 318 HB2 -0.29 0.11 0.21 -0.04 2.15 2.13 3hj1B1 MET 318 HB3 -0.17 -0.03 0.03 -0.04 2.03 1.81 3hj1B1 MET 318 HG2 -1.24 0.12 0.06 -0.04 2.63 1.53 3hj1B1 MET 318 HG3 -0.35 -0.03 0.04 -0.04 2.56 2.18 3hj1B1 MET 318 HE3 -0.10 -0.00 0.06 -0.04 2.10 2.02 3hj1B1 GLN 319 H -0.10 0.64 -0.05 -0.55 8.47 8.42 3hj1B1 GLN 319 HA -0.03 -0.00 0.52 -0.75 4.36 4.09 3hj1B1 GLN 319 HB2 -0.03 -0.00 0.11 -0.04 2.15 2.19 3hj1B1 GLN 319 HB3 -0.03 0.11 0.18 -0.04 2.02 2.25 3hj1B1 GLN 319 HG2 -0.00 -0.02 -0.01 -0.04 2.40 2.33 3hj1B1 GLN 319 HG3 -0.01 -0.01 -0.21 -0.04 2.39 2.12 3hj1B1 GLN 319 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.92 3hj1B1 GLN 319 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 3hj1B1 ASN 320 H -0.04 0.49 -0.29 -0.55 8.53 8.15 3hj1B1 ASN 320 HA -0.00 -0.01 0.47 -0.75 4.76 4.47 3hj1B1 ASN 320 HB2 -0.00 0.05 0.14 -0.04 2.88 3.03 3hj1B1 ASN 320 HB3 -0.01 0.20 0.19 -0.04 2.79 3.13 3hj1B1 ASN 320 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 3hj1B1 ASN 320 HD22 0.02 0.00 0.01 -0.04 7.74 7.72 3hj1B1 GLU 321 H -0.04 0.45 -0.07 -0.55 8.60 8.39 3hj1B1 GLU 321 HA 0.01 -0.01 0.42 -0.75 4.29 3.95 3hj1B1 GLU 321 HB2 -0.05 0.16 0.17 -0.04 2.09 2.33 3hj1B1 GLU 321 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 3hj1B1 GLU 321 HG2 -0.06 0.21 0.09 -0.04 2.34 2.55 3hj1B1 GLU 321 HG3 -0.06 -0.05 0.00 -0.04 2.34 2.19 3hj1B1 THR 322 H -0.02 0.45 -0.24 -0.55 8.28 7.92 3hj1B1 THR 322 HA 0.01 0.04 0.37 -0.75 4.39 4.07 3hj1B1 THR 322 HB -0.01 0.13 0.17 -0.04 4.32 4.57 3hj1B1 THR 322 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 3hj1B1 THR 323 H 0.01 0.59 -0.03 -0.55 8.28 8.30 3hj1B1 THR 323 HA 0.03 0.02 0.41 -0.75 4.39 4.10 3hj1B1 THR 323 HB 0.02 -0.05 0.12 -0.04 4.32 4.37 3hj1B1 THR 323 HG23 0.01 0.04 0.04 -0.04 1.22 1.27 3hj1B1 GLN 324 H 0.03 0.35 -0.54 -0.55 8.47 7.77 3hj1B1 GLN 324 HA 0.05 0.05 0.72 -0.75 4.36 4.42 3hj1B1 GLN 324 HB2 0.04 0.27 0.11 -0.04 2.15 2.53 3hj1B1 GLN 324 HB3 0.05 -0.20 0.08 -0.04 2.02 1.91 3hj1B1 GLN 324 HG2 0.02 -0.09 0.02 -0.04 2.40 2.32 3hj1B1 GLN 324 HG3 0.02 0.21 0.01 -0.04 2.39 2.59 3hj1B1 GLN 324 HE21 -0.00 -0.07 -0.09 -0.04 6.97 6.77 3hj1B1 GLN 324 HE22 0.00 0.12 -0.36 -0.04 7.69 7.42 3hj1B1 ARG 325 H 0.07 0.52 -0.38 -0.55 8.46 8.11 3hj1B1 ARG 325 HA 0.20 -0.04 1.00 -0.75 4.34 4.74 3hj1B1 ARG 325 HB2 0.05 0.03 0.15 -0.04 1.90 2.09 3hj1B1 ARG 325 HB3 0.08 -0.01 0.16 -0.04 1.80 1.99 3hj1B1 ARG 325 HG2 0.15 -0.05 -0.21 -0.04 1.67 1.53 3hj1B1 ARG 325 HG3 0.10 0.01 -0.33 -0.04 1.67 1.40 3hj1B1 ARG 325 HD2 0.12 0.01 -0.08 -0.04 3.22 3.23 3hj1B1 ARG 325 HD3 0.12 -0.03 -0.05 -0.04 3.22 3.21 3hj1B1 PRO 326 HA 0.09 0.08 0.53 -0.51 4.44 4.63 3hj1B1 PRO 326 HB2 0.08 -0.16 -0.00 -0.04 2.28 2.16 3hj1B1 PRO 326 HB3 0.06 0.07 0.09 -0.04 2.02 2.20 3hj1B1 PRO 326 HG2 0.09 -0.04 0.08 -0.04 2.03 2.12 3hj1B1 PRO 326 HG3 0.07 0.13 0.07 -0.04 2.03 2.26 3hj1B1 PRO 326 HD2 0.13 0.05 -0.09 -0.04 3.68 3.73 3hj1B1 PRO 326 HD3 0.08 0.26 -0.34 -0.04 3.65 3.60 3hj1B1 SER 327 H 0.11 0.13 0.18 -0.55 8.46 8.34 3hj1B1 SER 327 HA 0.30 0.21 0.78 -0.75 4.49 5.03 3hj1B1 SER 327 HB2 0.27 0.07 0.15 -0.04 3.95 4.41 3hj1B1 SER 327 HB3 0.22 0.03 0.01 -0.04 3.93 4.15 3hj1B1 ASN 328 H 0.08 -0.00 -0.14 -0.55 8.53 7.92 3hj1B1 ASN 328 HA 0.05 0.31 0.87 -0.75 4.76 5.23 3hj1B1 ASN 328 HB2 0.03 0.03 0.12 -0.04 2.88 3.02 3hj1B1 ASN 328 HB3 0.05 -0.02 -0.06 -0.04 2.79 2.71 3hj1B1 ASN 328 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.98 3hj1B1 ASN 328 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 3hj1B1 SER 329 H 0.06 0.04 -0.27 -0.55 8.46 7.75 3hj1B1 SER 329 HA 0.01 0.11 0.59 -0.75 4.49 4.45 3hj1B1 SER 329 HB2 0.04 0.11 0.09 -0.04 3.95 4.15 3hj1B1 SER 329 HB3 0.04 -0.01 0.10 -0.04 3.93 4.02 3hj1B1 PRO 330 HA -0.21 0.03 0.37 -0.51 4.44 4.13 3hj1B1 PRO 330 HB2 -0.09 0.05 -0.02 -0.04 2.28 2.19 3hj1B1 PRO 330 HB3 -0.31 -0.04 0.01 -0.04 2.02 1.64 3hj1B1 PRO 330 HG2 -0.03 0.01 -0.19 -0.04 2.03 1.78 3hj1B1 PRO 330 HG3 -0.07 -0.05 0.09 -0.04 2.03 1.95 3hj1B1 PRO 330 HD2 0.00 0.29 0.20 -0.04 3.68 4.13 3hj1B1 PRO 330 HD3 -0.02 0.06 0.20 -0.04 3.65 3.85 3hj1B1 TYR 331 H 0.07 0.22 -0.23 -0.55 8.29 7.80 3hj1B1 TYR 331 HA -0.17 0.25 0.84 -0.75 4.56 4.73 3hj1B1 TYR 331 HB2 0.09 0.00 -0.05 -0.04 3.06 3.05 3hj1B1 TYR 331 HB3 -0.09 -0.07 -0.12 -0.04 2.98 2.66 3hj1B1 TYR 331 HD2 -1.06 0.03 -0.09 -0.04 7.15 5.98 3hj1B1 TYR 331 HE2 -0.33 0.03 -0.09 -0.04 6.85 6.42 3hj1B1 VAL 332 H 0.26 0.30 0.02 -0.55 8.24 8.27 3hj1B1 VAL 332 HA 0.06 0.13 0.80 -0.75 4.13 4.36 3hj1B1 VAL 332 HB 0.05 0.04 0.16 -0.04 2.12 2.33 3hj1B1 VAL 332 HG13 -0.43 -0.02 -0.12 -0.04 0.97 0.36 3hj1B1 VAL 332 HG23 0.07 0.08 -0.20 -0.04 0.95 0.86 3hj1B1 VAL 333 H 0.06 0.05 -0.01 -0.55 8.24 7.79 3hj1B1 VAL 333 HA 0.03 0.25 0.98 -0.75 4.13 4.64 3hj1B1 VAL 333 HB -0.01 -0.21 0.03 -0.04 2.12 1.90 3hj1B1 VAL 333 HG13 -0.09 0.04 -0.12 -0.04 0.97 0.75 3hj1B1 VAL 333 HG23 -0.04 0.03 -0.18 -0.04 0.95 0.72 3hj1B1 GLU 334 H 0.01 0.72 0.23 -0.55 8.60 9.02 3hj1B1 GLU 334 HA 0.03 0.26 0.49 -0.75 4.29 4.32 3hj1B1 GLU 334 HB2 -0.09 0.08 -0.05 -0.04 2.09 1.99 3hj1B1 GLU 334 HB3 0.08 0.00 0.24 -0.04 1.99 2.27 3hj1B1 GLU 334 HG2 0.11 -0.10 -0.59 -0.04 2.34 1.72 3hj1B1 GLU 334 HG3 0.41 0.10 -0.12 -0.04 2.34 2.69 3hj1B1 ASP 335 H 0.05 0.74 0.28 -0.55 8.40 8.92 3hj1B1 ASP 335 HA -0.10 0.07 0.69 -0.75 4.63 4.54 3hj1B1 ASP 335 HB2 0.06 0.06 0.11 -0.04 2.71 2.89 3hj1B1 ASP 335 HB3 -0.07 -0.08 0.19 -0.04 2.70 2.70 3hj1B1 PHE 336 H -0.76 0.21 0.18 -0.55 8.34 7.42 3hj1B1 PHE 336 HA -0.22 0.15 0.35 -0.75 4.62 4.14 3hj1B1 PHE 336 HB2 -0.10 0.05 0.08 -0.04 3.15 3.14 3hj1B1 PHE 336 HB3 -0.04 -0.03 0.09 -0.04 3.06 3.05 3hj1B1 PHE 336 HD2 -0.06 0.04 -0.04 -0.04 7.28 7.18 3hj1B1 PHE 336 HE2 -0.05 0.02 0.02 -0.04 7.38 7.33 3hj1B1 PHE 336 HZ 0.11 0.08 0.01 -0.04 7.32 7.48 3hj1B1 VAL 337 H -0.39 0.01 -0.26 -0.55 8.24 7.05 3hj1B1 VAL 337 HA -0.04 0.31 0.85 -0.75 4.13 4.49 3hj1B1 VAL 337 HB -0.07 0.03 0.11 -0.04 2.12 2.14 3hj1B1 VAL 337 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 3hj1B1 VAL 337 HG23 -0.23 0.01 -0.07 -0.04 0.95 0.62 3hj1B1 ASN 338 H -0.28 0.07 -0.13 -0.55 8.53 7.65 3hj1B1 ASN 338 HA -0.11 0.21 0.59 -0.75 4.76 4.70 3hj1B1 ASN 338 HB2 0.01 0.10 0.10 -0.04 2.88 3.05 3hj1B1 ASN 338 HB3 -0.07 0.07 -0.25 -0.04 2.79 2.49 3hj1B1 ASN 338 HD21 -0.13 -0.02 -0.08 -0.04 7.03 6.76 3hj1B1 ASN 338 HD22 -0.12 0.02 -0.08 -0.04 7.74 7.52 3hj1B1 TYR 339 H -0.46 0.25 0.15 -0.55 8.29 7.68 3hj1B1 TYR 339 HA 0.10 0.03 0.29 -0.75 4.56 4.23 3hj1B1 TYR 339 HB2 -0.30 0.18 -0.11 -0.04 3.06 2.79 3hj1B1 TYR 339 HB3 0.01 0.02 0.11 -0.04 2.98 3.07 3hj1B1 TYR 339 HD2 -0.38 0.01 -0.21 -0.04 7.15 6.53 3hj1B1 TYR 339 HE2 0.08 -0.01 -0.26 -0.04 6.85 6.62 3hj1B1 VAL 340 H 0.01 -0.14 -0.52 -0.55 8.24 7.04 3hj1B1 VAL 340 HA 0.13 0.27 0.49 -0.75 4.13 4.27 3hj1B1 VAL 340 HB -0.00 -0.23 0.04 -0.04 2.12 1.89 3hj1B1 VAL 340 HG13 0.04 0.01 -0.23 -0.04 0.97 0.75 3hj1B1 VAL 340 HG23 0.02 0.04 -0.05 -0.04 0.95 0.92 3hj1B1 ASN 341 H 0.16 0.71 0.41 -0.55 8.53 9.26 3hj1B1 ASN 341 HA 0.08 0.21 0.93 -0.75 4.76 5.22 3hj1B1 ASN 341 HB2 0.22 0.13 0.09 -0.04 2.88 3.27 3hj1B1 ASN 341 HB3 0.14 0.10 0.26 -0.04 2.79 3.25 3hj1B1 ASN 341 HD21 0.09 0.29 0.09 -0.04 7.03 7.46 3hj1B1 ASN 341 HD22 0.12 0.29 0.09 -0.04 7.74 8.20 3hj1B1 CYS 342 H 0.08 0.50 0.16 -0.55 8.50 8.69 3hj1B1 CYS 342 HA 0.09 0.00 0.36 -0.75 4.58 4.28 3hj1B1 CYS 342 HB2 0.20 -0.09 0.05 -0.04 2.97 3.09 3hj1B1 CYS 342 HB3 0.16 0.00 0.01 -0.04 2.97 3.10 3hj1B1 GLY 343 H 0.09 0.15 -0.24 -0.55 8.43 7.88 3hj1B1 GLY 343 HA2 0.20 0.09 0.64 -0.51 4.01 4.43 3hj1B1 GLY 343 HA3 0.18 0.02 0.19 -0.51 4.01 3.89 3hj1B1 ARG 344 H 0.09 0.40 -0.30 -0.55 8.46 8.10 3hj1B1 ARG 344 HA 0.09 0.13 0.16 -0.75 4.34 3.96 3hj1B1 ARG 344 HB2 0.07 -0.01 0.12 -0.04 1.90 2.04 3hj1B1 ARG 344 HB3 0.09 0.06 0.18 -0.04 1.80 2.09 3hj1B1 ARG 344 HG2 0.06 -0.13 0.06 -0.04 1.67 1.63 3hj1B1 ARG 344 HG3 0.05 -0.02 -0.22 -0.04 1.67 1.44 3hj1B1 ARG 344 HD2 0.06 0.21 0.13 -0.04 3.22 3.57 3hj1B1 ARG 344 HD3 0.07 0.16 0.14 -0.04 3.22 3.55 3hj1B1 ARG 345 H 0.06 0.02 -0.35 -0.55 8.46 7.64 3hj1B1 ARG 345 HA 0.02 0.13 0.46 -0.75 4.34 4.20 3hj1B1 ARG 345 HB2 0.03 -0.06 0.01 -0.04 1.90 1.85 3hj1B1 ARG 345 HB3 0.01 0.04 0.01 -0.04 1.80 1.81 3hj1B1 ARG 345 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 3hj1B1 ARG 345 HG3 0.03 0.00 -0.07 -0.04 1.67 1.59 3hj1B1 ARG 345 HD2 0.01 0.01 -0.01 -0.04 3.22 3.20 3hj1B1 ARG 345 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.18 3hj1B1 VAL 346 H 0.04 0.23 -0.32 -0.55 8.24 7.65 3hj1B1 VAL 346 HA -0.08 0.27 0.43 -0.75 4.13 3.99 3hj1B1 VAL 346 HB 0.06 0.00 0.07 -0.04 2.12 2.21 3hj1B1 VAL 346 HG13 -0.27 0.05 -0.06 -0.04 0.97 0.65 3hj1B1 VAL 346 HG23 -0.30 -0.04 -0.25 -0.04 0.95 0.32 3hj1B1 GLN 347 H -0.04 0.29 0.33 -0.55 8.47 8.51 3hj1B1 GLN 347 HA -0.01 0.13 0.46 -0.75 4.36 4.18 3hj1B1 GLN 347 HB2 -0.03 -0.05 0.12 -0.04 2.15 2.15 3hj1B1 GLN 347 HB3 -0.02 -0.13 0.15 -0.04 2.02 1.99 3hj1B1 GLN 347 HG2 -0.03 0.18 0.22 -0.04 2.40 2.73 3hj1B1 GLN 347 HG3 -0.03 -0.01 0.09 -0.04 2.39 2.40 3hj1B1 GLN 347 HE21 -0.01 -0.01 0.04 -0.04 6.97 6.95 3hj1B1 GLN 347 HE22 -0.02 -0.02 0.05 -0.04 7.69 7.66 3hj1B1 ALA 348 H -0.02 0.19 0.23 -0.55 8.40 8.26 3hj1B1 ALA 348 HA -0.04 0.12 0.48 -0.75 4.34 4.14 3hj1B1 ALA 348 HB3 -0.03 0.03 0.15 -0.04 1.41 1.52 3hj1B1 SER 349 H -0.02 0.10 -0.17 -0.55 8.46 7.82 3hj1B1 SER 349 HA -0.01 0.09 0.37 -0.75 4.49 4.19 3hj1B1 SER 349 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 3hj1B1 SER 349 HB3 -0.01 -0.02 0.10 -0.04 3.93 3.96 3hj1B1 ARG 350 H -0.02 0.42 -0.55 -0.55 8.46 7.76 3hj1B1 ARG 350 HA -0.01 0.12 0.70 -0.75 4.34 4.40 3hj1B1 ARG 350 HB2 -0.06 0.14 0.08 -0.04 1.90 2.02 3hj1B1 ARG 350 HB3 -0.08 -0.03 0.10 -0.04 1.80 1.75 3hj1B1 ARG 350 HG2 -0.05 -0.19 0.08 -0.04 1.67 1.47 3hj1B1 ARG 350 HG3 -0.08 0.27 0.04 -0.04 1.67 1.86 3hj1B1 ARG 350 HD2 -0.05 -0.02 -0.15 -0.04 3.22 2.96 3hj1B1 ARG 350 HD3 -0.05 -0.11 -0.14 -0.04 3.22 2.88 3hj1B1 VAL 351 H 0.02 0.41 -0.14 -0.55 8.24 7.98 3hj1B1 VAL 351 HA 0.17 0.03 0.35 -0.75 4.13 3.92 3hj1B1 VAL 351 HB -0.00 0.07 0.15 -0.04 2.12 2.30 3hj1B1 VAL 351 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.87 3hj1B1 VAL 351 HG23 -0.09 0.02 0.08 -0.04 0.95 0.91 3hj1B1 ARG 352 H 0.03 0.20 -0.23 -0.55 8.46 7.91 3hj1B1 ARG 352 HA 0.05 0.05 0.36 -0.75 4.34 4.04 3hj1B1 ARG 352 HB2 0.02 0.01 0.09 -0.04 1.90 1.98 3hj1B1 ARG 352 HB3 0.04 0.06 0.07 -0.04 1.80 1.93 3hj1B1 ARG 352 HG2 0.04 0.03 -0.35 -0.04 1.67 1.34 3hj1B1 ARG 352 HG3 0.03 -0.02 -0.01 -0.04 1.67 1.63 3hj1B1 ARG 352 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.17 3hj1B1 ARG 352 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 3hj1B1 HIS 353 H 0.11 0.19 -0.20 -0.55 8.41 7.97 3hj1B1 HIS 353 HA -0.01 0.03 0.46 -0.75 4.63 4.36 3hj1B1 HIS 353 HB2 -0.04 -0.03 0.11 -0.04 3.26 3.26 3hj1B1 HIS 353 HB3 -0.06 0.14 0.14 -0.04 3.20 3.38 3hj1B1 HIS 353 HD2 -0.13 -0.01 -0.21 -0.04 6.97 6.58 3hj1B1 HIS 353 HE1 -0.09 -0.03 -0.00 -0.04 7.75 7.58 3hj1B1 ILE 354 H 0.08 0.44 -0.09 -0.55 8.25 8.13 3hj1B1 ILE 354 HA -0.03 0.03 0.42 -0.75 4.18 3.85 3hj1B1 ILE 354 HB 0.11 0.06 0.18 -0.04 1.89 2.20 3hj1B1 ILE 354 HG12 -0.21 -0.06 0.09 -0.04 1.49 1.27 3hj1B1 ILE 354 HG13 -0.04 0.06 0.08 -0.04 1.21 1.26 3hj1B1 ILE 354 HG23 0.27 -0.02 -0.12 -0.04 0.93 1.03 3hj1B1 ILE 354 HD13 -0.57 -0.02 -0.07 -0.04 0.88 0.18 3hj1B1 GLN 355 H 0.14 0.80 0.03 -0.55 8.47 8.89 3hj1B1 GLN 355 HA 0.28 0.04 0.36 -0.75 4.36 4.30 3hj1B1 GLN 355 HB2 0.10 0.04 0.10 -0.04 2.15 2.34 3hj1B1 GLN 355 HB3 0.12 -0.01 0.07 -0.04 2.02 2.16 3hj1B1 GLN 355 HG2 0.18 0.11 0.07 -0.04 2.40 2.72 3hj1B1 GLN 355 HG3 0.11 -0.06 -0.00 -0.04 2.39 2.40 3hj1B1 GLN 355 HE21 0.21 0.20 0.03 -0.04 6.97 7.38 3hj1B1 GLN 355 HE22 0.15 -0.01 0.07 -0.04 7.69 7.85 3hj1B1 GLN 356 H 0.02 0.50 -0.25 -0.55 8.47 8.20 3hj1B1 GLN 356 HA 0.04 0.03 0.71 -0.75 4.36 4.39 3hj1B1 GLN 356 HB2 -0.03 0.25 0.21 -0.04 2.15 2.54 3hj1B1 GLN 356 HB3 -0.05 -0.02 -0.00 -0.04 2.02 1.90 3hj1B1 GLN 356 HG2 0.01 -0.06 0.10 -0.04 2.40 2.41 3hj1B1 GLN 356 HG3 0.02 -0.01 0.02 -0.04 2.39 2.38 3hj1B1 GLN 356 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 3hj1B1 GLN 356 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64 3hj1B1 GLU 357 H -0.15 0.63 0.00 -0.55 8.60 8.54 3hj1B1 GLU 357 HA -0.01 0.02 0.63 -0.75 4.29 4.17 3hj1B1 GLU 357 HB2 -0.23 0.11 0.17 -0.04 2.09 2.10 3hj1B1 GLU 357 HB3 -0.14 -0.07 0.03 -0.04 1.99 1.76 3hj1B1 GLU 357 HG2 -0.70 0.08 0.11 -0.04 2.34 1.79 3hj1B1 GLU 357 HG3 -0.55 0.17 0.04 -0.04 2.34 1.96 3hj1B1 PHE 358 H 0.25 0.59 -0.11 -0.55 8.34 8.51 3hj1B1 PHE 358 HA 0.12 -0.01 0.57 -0.75 4.62 4.55 3hj1B1 PHE 358 HB2 0.14 0.13 0.09 -0.04 3.15 3.47 3hj1B1 PHE 358 HB3 0.06 0.01 -0.15 -0.04 3.06 2.94 3hj1B1 PHE 358 HD2 0.00 0.07 -0.03 -0.04 7.28 7.28 3hj1B1 PHE 358 HE2 -0.39 -0.03 -0.10 -0.04 7.38 6.82 3hj1B1 PHE 358 HZ 0.04 -0.07 -0.08 -0.04 7.32 7.16 3hj1B1 ASN 359 H 0.17 0.55 -0.12 -0.55 8.53 8.58 3hj1B1 ASN 359 HA 0.06 0.01 0.50 -0.75 4.76 4.57 3hj1B1 ASN 359 HB2 0.05 0.15 0.28 -0.04 2.88 3.32 3hj1B1 ASN 359 HB3 0.03 -0.09 0.02 -0.04 2.79 2.70 3hj1B1 ASN 359 HD21 0.04 -0.03 0.00 -0.04 7.03 7.01 3hj1B1 ASN 359 HD22 0.03 -0.06 0.02 -0.04 7.74 7.69 3hj1B1 ARG 360 H 0.05 0.56 -0.19 -0.55 8.46 8.33 3hj1B1 ARG 360 HA 0.00 -0.02 0.43 -0.75 4.34 3.99 3hj1B1 ARG 360 HB2 0.01 0.02 0.12 -0.04 1.90 2.02 3hj1B1 ARG 360 HB3 0.05 0.12 0.22 -0.04 1.80 2.16 3hj1B1 ARG 360 HG2 0.02 -0.02 -0.25 -0.04 1.67 1.38 3hj1B1 ARG 360 HG3 0.00 -0.08 0.00 -0.04 1.67 1.56 3hj1B1 ARG 360 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.15 3hj1B1 ARG 360 HD3 0.04 0.05 0.03 -0.04 3.22 3.30 3hj1B1 LEU 361 H 0.02 0.64 -0.10 -0.55 8.37 8.39 3hj1B1 LEU 361 HA -0.18 0.00 0.45 -0.75 4.35 3.87 3hj1B1 LEU 361 HB2 -0.41 0.11 0.14 -0.04 1.64 1.44 3hj1B1 LEU 361 HB3 -0.36 0.08 0.16 -0.04 1.64 1.49 3hj1B1 LEU 361 HG -0.46 -0.05 -0.18 -0.04 1.64 0.91 3hj1B1 LEU 361 HD13 -0.77 -0.01 -0.01 -0.04 0.93 0.10 3hj1B1 LEU 361 HD23 -1.66 -0.01 -0.04 -0.04 0.89 -0.86 3hj1B1 ARG 362 H -0.06 0.69 -0.17 -0.55 8.46 8.36 3hj1B1 ARG 362 HA -0.11 -0.02 0.36 -0.75 4.34 3.81 3hj1B1 ARG 362 HB2 -0.03 0.19 -0.05 -0.04 1.90 1.97 3hj1B1 ARG 362 HB3 -0.02 0.10 0.09 -0.04 1.80 1.93 3hj1B1 ARG 362 HG2 -0.07 -0.11 -0.08 -0.04 1.67 1.37 3hj1B1 ARG 362 HG3 -0.07 -0.05 -0.13 -0.04 1.67 1.38 3hj1B1 ARG 362 HD2 -0.04 0.03 -0.04 -0.04 3.22 3.12 3hj1B1 ARG 362 HD3 -0.03 0.06 -0.05 -0.04 3.22 3.16 3hj1B1 GLU 363 H -0.04 0.69 -0.14 -0.55 8.60 8.57 3hj1B1 GLU 363 HA -0.04 -0.07 0.45 -0.75 4.29 3.88 3hj1B1 GLU 363 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 3hj1B1 GLU 363 HB3 -0.02 0.17 0.21 -0.04 1.99 2.31 3hj1B1 GLU 363 HG2 -0.02 0.03 -0.26 -0.04 2.34 2.04 3hj1B1 GLU 363 HG3 -0.02 -0.13 -0.07 -0.04 2.34 2.07 3hj1B1 MET 364 H -0.07 0.68 -0.17 -0.55 8.47 8.37 3hj1B1 MET 364 HA -0.06 -0.03 0.40 -0.75 4.52 4.08 3hj1B1 MET 364 HB2 -0.11 0.14 0.13 -0.04 2.15 2.27 3hj1B1 MET 364 HB3 -0.11 -0.10 -0.06 -0.04 2.03 1.72 3hj1B1 MET 364 HG2 -0.03 -0.08 -0.05 -0.04 2.63 2.43 3hj1B1 MET 364 HG3 -0.04 0.17 0.04 -0.04 2.56 2.69 3hj1B1 MET 364 HE3 0.00 0.00 -0.08 -0.04 2.10 1.98 3hj1B1 LEU 365 H -0.14 0.69 -0.07 -0.55 8.37 8.31 3hj1B1 LEU 365 HA -0.14 0.02 0.40 -0.75 4.35 3.87 3hj1B1 LEU 365 HB2 -0.20 0.08 0.07 -0.04 1.64 1.54 3hj1B1 LEU 365 HB3 -0.32 -0.06 0.01 -0.04 1.64 1.23 3hj1B1 LEU 365 HG -0.24 0.16 0.03 -0.04 1.64 1.55 3hj1B1 LEU 365 HD13 -0.24 -0.03 -0.20 -0.04 0.93 0.42 3hj1B1 LEU 365 HD23 -0.15 -0.03 -0.08 -0.04 0.89 0.59 3hj1B1 ILE 366 H -0.08 0.38 -0.26 -0.55 8.25 7.74 3hj1B1 ILE 366 HA -0.03 0.16 0.89 -0.75 4.18 4.45 3hj1B1 ILE 366 HB -0.07 0.16 0.13 -0.04 1.89 2.07 3hj1B1 ILE 366 HG12 -0.11 -0.02 -0.05 -0.04 1.49 1.26 3hj1B1 ILE 366 HG13 -0.15 -0.09 -0.23 -0.04 1.21 0.71 3hj1B1 ILE 366 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.72 3hj1B1 ILE 366 HD13 -0.11 0.02 -0.01 -0.04 0.88 0.74 3hj1B1 ASP 367 H -0.04 0.32 0.19 -0.55 8.40 8.32 3hj1B1 ASP 367 HA -0.02 0.08 0.49 -0.75 4.63 4.43 3hj1B1 ASP 367 HB2 -0.03 0.15 0.22 -0.04 2.71 3.01 3hj1B1 ASP 367 HB3 -0.02 -0.05 0.04 -0.04 2.70 2.64 3hj1B1 LYS 368 H -0.03 0.55 0.01 -0.55 8.42 8.39 3hj1B1 LYS 368 HA -0.01 0.14 0.81 -0.75 4.32 4.51 3hj1B1 LYS 368 HB2 -0.03 0.07 0.06 -0.04 1.87 1.93 3hj1B1 LYS 368 HB3 -0.02 -0.09 0.12 -0.04 1.79 1.77 3hj1B1 LYS 368 HG2 -0.02 0.05 -0.18 -0.04 1.46 1.27 3hj1B1 LYS 368 HG3 -0.01 -0.01 -0.09 -0.04 1.46 1.31 3hj1B1 LYS 368 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 3hj1B1 LYS 368 HD3 -0.01 0.14 -0.21 -0.04 1.68 1.55 3hj1B1 LYS 368 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.88 3hj1B1 LYS 368 HE3 -0.01 0.00 -0.10 -0.04 2.99 2.85 3hj1B1 GLU 369 H -0.01 0.29 -0.60 -0.55 8.60 7.73 3hj1B1 GLU 369 HA -0.03 0.17 0.34 -0.75 4.29 4.02 3hj1B1 GLU 369 HB2 0.03 0.24 -0.07 -0.04 2.09 2.24 3hj1B1 GLU 369 HB3 0.01 -0.08 -0.03 -0.04 1.99 1.85 3hj1B1 GLU 369 HG2 0.01 -0.19 -0.04 -0.04 2.34 2.08 3hj1B1 GLU 369 HG3 0.16 0.18 0.06 -0.04 2.34 2.70 3hj1B1 SER 370 H -0.01 0.18 -0.27 -0.55 8.46 7.81 3hj1B1 SER 370 HA -0.02 -0.04 0.43 -0.75 4.49 4.11 3hj1B1 SER 370 HB2 -0.01 0.06 -0.03 -0.04 3.95 3.93 3hj1B1 SER 370 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.91 3hj1B1 GLU 371 H -0.02 0.60 -0.48 -0.55 8.60 8.17 3hj1B1 GLU 371 HA 0.01 0.12 0.77 -0.75 4.29 4.43 3hj1B1 GLU 371 HB2 -0.01 0.16 0.05 -0.04 2.09 2.25 3hj1B1 GLU 371 HB3 0.01 -0.04 0.11 -0.04 1.99 2.02 3hj1B1 GLU 371 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 3hj1B1 GLU 371 HG3 0.00 -0.09 -0.17 -0.04 2.34 2.03 3hj1B1 LEU 372 H -0.03 0.33 -0.23 -0.55 8.37 7.90 3hj1B1 LEU 372 HA -0.04 0.00 0.24 -0.75 4.35 3.80 3hj1B1 LEU 372 HB2 -0.06 0.02 -0.02 -0.04 1.64 1.53 3hj1B1 LEU 372 HB3 -0.10 -0.11 -0.12 -0.04 1.64 1.27 3hj1B1 LEU 372 HG -0.15 0.15 0.03 -0.04 1.64 1.63 3hj1B1 LEU 372 HD13 -0.26 -0.00 0.03 -0.04 0.93 0.66 3hj1B1 LEU 372 HD23 -0.65 -0.03 -0.16 -0.04 0.89 0.00 3hj1B1 LYS 373 H 0.11 0.23 0.12 -0.55 8.42 8.33 3hj1B1 LYS 373 HA 0.22 0.10 0.56 -0.75 4.32 4.45 3hj1B1 LYS 373 HB2 0.11 0.01 0.14 -0.04 1.87 2.09 3hj1B1 LYS 373 HB3 0.14 -0.11 0.04 -0.04 1.79 1.81 3hj1B1 LYS 373 HG2 0.09 0.30 -0.14 -0.04 1.46 1.66 3hj1B1 LYS 373 HG3 0.07 0.06 -0.05 -0.04 1.46 1.49 3hj1B1 LYS 373 HD2 0.08 -0.03 -0.00 -0.04 1.69 1.70 3hj1B1 LYS 373 HD3 0.10 -0.07 0.06 -0.04 1.68 1.72 3hj1B1 LYS 373 HE2 0.06 0.02 0.01 -0.04 2.99 3.03 3hj1B1 LYS 373 HE3 0.05 0.03 -0.01 -0.04 2.99 3.02 3hj1B1 PHE 374 H 0.45 0.23 0.06 -0.55 8.34 8.53 3hj1B1 PHE 374 HA 0.53 0.09 0.42 -0.75 4.62 4.90 3hj1B1 PHE 374 HB2 -0.07 0.04 0.13 -0.04 3.15 3.21 3hj1B1 PHE 374 HB3 0.03 -0.01 0.08 -0.04 3.06 3.12 3hj1B1 PHE 374 HD2 -0.36 0.02 -0.21 -0.04 7.28 6.69 3hj1B1 PHE 374 HE2 -0.61 0.03 -0.07 -0.04 7.38 6.69 3hj1B1 PHE 374 HZ -1.63 0.03 -0.05 -0.04 7.32 5.63 3hj1B1 ASP 375 H 0.30 0.09 -0.20 -0.55 8.40 8.04 3hj1B1 ASP 375 HA 0.23 0.14 0.25 -0.75 4.63 4.50 3hj1B1 ASP 375 HB2 0.15 -0.03 -0.03 -0.04 2.71 2.76 3hj1B1 ASP 375 HB3 0.13 0.08 -0.00 -0.04 2.70 2.87 3hj1B1 GLU 376 H 0.16 0.16 -0.57 -0.55 8.60 7.81 3hj1B1 GLU 376 HA 0.07 0.16 0.74 -0.75 4.29 4.51 3hj1B1 GLU 376 HB2 0.08 -0.06 0.03 -0.04 2.09 2.09 3hj1B1 GLU 376 HB3 0.09 0.08 0.15 -0.04 1.99 2.26 3hj1B1 GLU 376 HG2 0.04 -0.00 -0.03 -0.04 2.34 2.30 3hj1B1 GLU 376 HG3 0.03 0.03 -0.22 -0.04 2.34 2.14 3hj1B1 VAL 377 H 0.14 0.38 0.08 -0.55 8.24 8.29 3hj1B1 VAL 377 HA -0.03 0.06 0.33 -0.75 4.13 3.74 3hj1B1 VAL 377 HB 0.25 -0.00 0.13 -0.04 2.12 2.46 3hj1B1 VAL 377 HG13 -0.46 0.00 -0.14 -0.04 0.97 0.34 3hj1B1 VAL 377 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.84 3hj1B1 PHE 378 H 0.11 0.46 -0.15 -0.55 8.34 8.22 3hj1B1 PHE 378 HA -0.03 0.19 0.60 -0.75 4.62 4.62 3hj1B1 PHE 378 HB2 -0.53 0.04 -0.01 -0.04 3.15 2.61 3hj1B1 PHE 378 HB3 -0.23 -0.01 0.05 -0.04 3.06 2.83 3hj1B1 PHE 378 HD2 -0.55 0.10 -0.12 -0.04 7.28 6.66 3hj1B1 PHE 378 HE2 -0.15 0.06 0.00 -0.04 7.38 7.25 3hj1B1 PHE 378 HZ -0.03 -0.03 -0.06 -0.04 7.32 7.16 3hj1B1 ARG 379 H 0.03 0.33 -0.86 -0.55 8.46 7.41 3hj1B1 ARG 379 HA 0.06 -0.04 0.37 -0.75 4.34 3.98 3hj1B1 ARG 379 HB2 0.05 0.09 0.16 -0.04 1.90 2.16 3hj1B1 ARG 379 HB3 0.02 0.04 0.03 -0.04 1.80 1.85 3hj1B1 ARG 379 HG2 0.01 0.06 -0.28 -0.04 1.67 1.42 3hj1B1 ARG 379 HG3 0.03 -0.07 -0.07 -0.04 1.67 1.52 3hj1B1 ARG 379 HD2 0.03 -0.04 -0.00 -0.04 3.22 3.17 3hj1B1 ARG 379 HD3 0.02 0.03 -0.09 -0.04 3.22 3.14 3hj1B1 GLU 380 H 0.03 0.03 0.14 -0.55 8.60 8.26 3hj1B1 GLU 380 HA -0.02 0.11 0.56 -0.75 4.29 4.18 3hj1B1 GLU 380 HB2 0.02 -0.03 0.15 -0.04 2.09 2.18 3hj1B1 GLU 380 HB3 0.01 -0.08 0.06 -0.04 1.99 1.93 3hj1B1 GLU 380 HG2 -0.02 0.23 -0.08 -0.04 2.34 2.42 3hj1B1 GLU 380 HG3 -0.02 -0.03 0.09 -0.04 2.34 2.35 3hj1B1 SER 381 H -0.05 0.70 0.34 -0.55 8.46 8.90 3hj1B1 SER 381 HA -0.02 -0.04 0.33 -0.75 4.49 4.01 3hj1B1 SER 381 HB2 -0.06 0.27 0.26 -0.04 3.95 4.37 3hj1B1 SER 381 HB3 -0.05 -0.07 -0.02 -0.04 3.93 3.75 3hj1B1 ASP 382 H -0.01 0.08 0.16 -0.55 8.40 8.08 3hj1B1 ASP 382 HA -0.01 -0.01 0.47 -0.75 4.63 4.32 3hj1B1 ASP 382 HB2 -0.03 0.03 -0.25 -0.04 2.71 2.43 3hj1B1 ASP 382 HB3 -0.02 -0.02 0.37 -0.04 2.70 3.00 3hj1B1 THR 383 H -0.00 0.30 -0.05 -0.55 8.28 7.98 3hj1B1 THR 383 HA -0.00 0.12 0.37 -0.75 4.39 4.12 3hj1B1 THR 383 HB 0.01 -0.07 0.09 -0.04 4.32 4.30 3hj1B1 THR 383 HG23 -0.00 0.03 -0.12 -0.04 1.22 1.09 3hj1B1 VAL 384 H 0.01 0.18 0.10 -0.55 8.24 7.97 3hj1B1 VAL 384 HA 0.01 0.19 0.78 -0.75 4.13 4.36 3hj1B1 VAL 384 HB 0.01 -0.00 0.10 -0.04 2.12 2.19 3hj1B1 VAL 384 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 3hj1B1 VAL 384 HG23 0.01 -0.00 -0.11 -0.04 0.95 0.81 3hj1B1 PRO 385 HA 0.03 0.14 0.39 -0.51 4.44 4.49 3hj1B1 PRO 385 HB2 0.03 0.00 0.04 -0.04 2.28 2.31 3hj1B1 PRO 385 HB3 0.03 0.05 0.04 -0.04 2.02 2.10 3hj1B1 PRO 385 HG2 0.02 0.00 0.07 -0.04 2.03 2.08 3hj1B1 PRO 385 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 3hj1B1 PRO 385 HD2 0.02 0.11 0.25 -0.04 3.68 4.02 3hj1B1 PRO 385 HD3 0.02 0.20 0.01 -0.04 3.65 3.84