============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 3 0.840 12.192 15.254 20.548 -99.200 -91.000 PHE 7 1.000 5.788 3.910 25.715 -99.200 -91.000 TYR 12 0.840 -2.143 1.376 22.199 -99.200 -91.000 PHE 13 1.000 4.305 7.269 22.434 -99.200 -91.000 TYR 15 0.840 2.666 8.605 11.661 -99.200 -91.000 PHE 33 1.000 16.135 -2.361 25.417 -99.200 -91.000 HIS 43 0.900 3.294 -5.720 14.593 -99.200 -91.000 TYR 50 0.840 4.625 -10.717 10.388 -99.200 -91.000 PHE 71 1.000 16.595 -13.344 10.635 -99.200 -91.000 PHE 82 1.000 20.508 -6.797 25.796 -99.200 -91.000 TRP 87 1.040 18.249 5.754 29.070 -99.200 -91.000 TRP6 87 1.020 16.140 5.619 28.010 -99.200 -91.000 HIS 88 0.900 20.864 -2.096 27.978 -99.200 -91.000 TYR 112 0.840 20.645 -12.945 3.824 -99.200 -91.000 TYR 117 0.840 6.415 -12.336 -2.265 -99.200 -91.000 PHE 124 1.000 -4.244 2.373 13.132 -99.200 -91.000 PHE 125 1.000 6.556 1.831 12.643 -99.200 -91.000 TYR 126 0.840 -0.728 -0.631 16.827 -99.200 -91.000 PHE 145 1.000 9.806 -1.428 26.799 -99.200 -91.000 TYR 153 0.840 10.057 2.392 8.741 -99.200 -91.000 HIS 175 0.900 -5.137 5.157 21.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h0bB1 GLU 280 HA -0.19 -0.09 0.21 -0.75 4.29 3.47 2h0bB1 GLU 280 HB2 -0.21 -0.04 0.01 -0.04 2.09 1.81 2h0bB1 GLU 280 HB3 -0.66 0.05 -0.20 -0.04 1.99 1.15 2h0bB1 GLU 280 HG2 -0.15 0.00 0.04 -0.04 2.34 2.19 2h0bB1 GLU 280 HG3 -0.10 -0.03 0.03 -0.04 2.34 2.20 2h0bB1 GLU 281 H -0.23 0.10 0.10 -0.55 8.60 8.02 2h0bB1 GLU 281 HA -0.25 0.17 0.82 -0.75 4.29 4.29 2h0bB1 GLU 281 HB2 -0.17 -0.00 -0.00 -0.04 2.09 1.88 2h0bB1 GLU 281 HB3 -0.19 -0.07 -0.01 -0.04 1.99 1.68 2h0bB1 GLU 281 HG2 -0.16 0.09 -0.18 -0.04 2.34 2.05 2h0bB1 GLU 281 HG3 -0.16 0.01 -0.04 -0.04 2.34 2.10 2h0bB1 TYR 282 H -0.01 0.10 0.01 -0.55 8.29 7.84 2h0bB1 TYR 282 HA 0.01 0.25 0.82 -0.75 4.56 4.89 2h0bB1 TYR 282 HB2 0.00 -0.20 0.06 -0.04 3.06 2.88 2h0bB1 TYR 282 HB3 0.01 0.19 -0.26 -0.04 2.98 2.88 2h0bB1 TYR 282 HD2 -0.02 -0.00 -0.04 -0.04 7.15 7.04 2h0bB1 TYR 282 HE2 -0.02 0.04 -0.06 -0.04 6.85 6.76 2h0bB1 ILE 283 H 0.06 0.30 0.00 -0.55 8.25 8.07 2h0bB1 ILE 283 HA 0.18 0.17 0.89 -0.75 4.18 4.67 2h0bB1 ILE 283 HB 0.11 0.03 -0.00 -0.04 1.89 1.99 2h0bB1 ILE 283 HG12 -0.10 -0.01 -0.19 -0.04 1.49 1.15 2h0bB1 ILE 283 HG13 -0.04 -0.14 -0.34 -0.04 1.21 0.64 2h0bB1 ILE 283 HG23 0.39 0.01 -0.21 -0.04 0.93 1.08 2h0bB1 ILE 283 HD13 0.03 0.02 -0.09 -0.04 0.88 0.79 2h0bB1 ALA 284 H 0.29 0.66 0.38 -0.55 8.40 9.18 2h0bB1 ALA 284 HA 0.08 0.15 0.87 -0.75 4.34 4.68 2h0bB1 ALA 284 HB3 0.24 0.02 -0.02 -0.04 1.41 1.60 2h0bB1 THR 285 H -0.13 0.21 0.15 -0.55 8.28 7.96 2h0bB1 THR 285 HA 0.08 0.22 0.91 -0.75 4.39 4.84 2h0bB1 THR 285 HB -0.02 -0.03 0.11 -0.04 4.32 4.33 2h0bB1 THR 285 HG23 0.04 0.00 -0.18 -0.04 1.22 1.04 2h0bB1 PHE 286 H 0.29 1.03 0.44 -0.55 8.34 9.54 2h0bB1 PHE 286 HA 0.06 0.01 0.91 -0.75 4.62 4.84 2h0bB1 PHE 286 HB2 0.22 0.13 -0.13 -0.04 3.15 3.32 2h0bB1 PHE 286 HB3 0.10 0.03 0.13 -0.04 3.06 3.28 2h0bB1 PHE 286 HD2 0.07 0.12 -0.15 -0.04 7.28 7.28 2h0bB1 PHE 286 HE2 -0.46 -0.06 -0.09 -0.04 7.38 6.73 2h0bB1 PHE 286 HZ -1.03 -0.05 -0.16 -0.04 7.32 6.03 2h0bB1 LYS 287 H 0.13 0.03 0.20 -0.55 8.42 8.24 2h0bB1 LYS 287 HA 0.06 0.28 0.87 -0.75 4.32 4.77 2h0bB1 LYS 287 HB2 0.05 -0.04 0.08 -0.04 1.87 1.92 2h0bB1 LYS 287 HB3 0.03 -0.00 0.19 -0.04 1.79 1.96 2h0bB1 LYS 287 HG2 0.03 -0.00 -0.27 -0.04 1.46 1.17 2h0bB1 LYS 287 HG3 0.02 -0.01 -0.04 -0.04 1.46 1.39 2h0bB1 LYS 287 HD2 0.02 -0.04 0.01 -0.04 1.69 1.63 2h0bB1 LYS 287 HD3 0.03 0.17 -0.04 -0.04 1.68 1.80 2h0bB1 LYS 287 HE2 0.02 0.01 -0.14 -0.04 2.99 2.84 2h0bB1 LYS 287 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.87 2h0bB1 GLY 288 H 0.14 0.26 -0.00 -0.55 8.43 8.29 2h0bB1 GLY 288 HA2 0.04 0.13 0.24 -0.51 4.01 3.91 2h0bB1 GLY 288 HA3 0.03 0.16 0.75 -0.51 4.01 4.44 2h0bB1 SER 289 H 0.09 0.07 -0.18 -0.55 8.46 7.88 2h0bB1 SER 289 HA 0.09 0.24 0.92 -0.75 4.49 4.98 2h0bB1 SER 289 HB2 0.06 0.03 0.07 -0.04 3.95 4.07 2h0bB1 SER 289 HB3 0.06 -0.07 0.22 -0.04 3.93 4.10 2h0bB1 GLU 290 H 0.20 0.17 0.04 -0.55 8.60 8.47 2h0bB1 GLU 290 HA 0.11 0.36 1.17 -0.75 4.29 5.18 2h0bB1 GLU 290 HB2 0.22 -0.11 0.11 -0.04 2.09 2.27 2h0bB1 GLU 290 HB3 0.13 0.12 0.11 -0.04 1.99 2.30 2h0bB1 GLU 290 HG2 0.05 0.07 0.00 -0.04 2.34 2.42 2h0bB1 GLU 290 HG3 0.06 0.02 -0.03 -0.04 2.34 2.35 2h0bB1 TYR 291 H -0.03 0.66 0.35 -0.55 8.29 8.72 2h0bB1 TYR 291 HA 0.12 0.14 0.44 -0.75 4.56 4.51 2h0bB1 TYR 291 HB2 0.10 0.19 -0.10 -0.04 3.06 3.21 2h0bB1 TYR 291 HB3 0.01 -0.04 -0.43 -0.04 2.98 2.48 2h0bB1 TYR 291 HD2 0.18 0.08 -0.57 -0.04 7.15 6.80 2h0bB1 TYR 291 HE2 -0.05 0.02 -0.27 -0.04 6.85 6.51 2h0bB1 PHE 292 H 0.21 0.54 0.37 -0.55 8.34 8.90 2h0bB1 PHE 292 HA 0.20 0.27 1.09 -0.75 4.62 5.43 2h0bB1 PHE 292 HB2 0.27 -0.12 0.01 -0.04 3.15 3.27 2h0bB1 PHE 292 HB3 0.20 0.08 -0.03 -0.04 3.06 3.27 2h0bB1 PHE 292 HD2 0.20 -0.00 -0.14 -0.04 7.28 7.29 2h0bB1 PHE 292 HE2 0.13 -0.03 -0.10 -0.04 7.38 7.34 2h0bB1 PHE 292 HZ -0.02 -0.04 -0.09 -0.04 7.32 7.13 2h0bB1 CYS 293 H 0.38 0.74 0.24 -0.55 8.50 9.31 2h0bB1 CYS 293 HA 0.32 0.13 0.87 -0.75 4.58 5.15 2h0bB1 CYS 293 HB2 0.62 -0.06 -0.26 -0.04 2.97 3.23 2h0bB1 CYS 293 HB3 0.39 0.10 0.17 -0.04 2.97 3.58 2h0bB1 TYR 294 H 0.36 0.59 0.28 -0.55 8.29 8.97 2h0bB1 TYR 294 HA 0.14 0.43 0.91 -0.75 4.56 5.29 2h0bB1 TYR 294 HB2 0.10 -0.00 -0.02 -0.04 3.06 3.10 2h0bB1 TYR 294 HB3 0.15 -0.10 0.16 -0.04 2.98 3.15 2h0bB1 TYR 294 HD2 0.05 -0.03 -0.22 -0.04 7.15 6.91 2h0bB1 TYR 294 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.71 2h0bB1 ASP 295 H -0.33 0.73 0.26 -0.55 8.40 8.52 2h0bB1 ASP 295 HA -0.17 0.07 0.57 -0.75 4.63 4.35 2h0bB1 ASP 295 HB2 0.09 0.12 0.13 -0.04 2.71 3.01 2h0bB1 ASP 295 HB3 -0.19 -0.03 0.26 -0.04 2.70 2.69 2h0bB1 LEU 296 H -0.27 0.62 0.25 -0.55 8.37 8.43 2h0bB1 LEU 296 HA -0.00 0.13 0.56 -0.75 4.35 4.28 2h0bB1 LEU 296 HB2 -0.10 -0.04 -0.54 -0.04 1.64 0.91 2h0bB1 LEU 296 HB3 -0.00 0.03 -0.03 -0.04 1.64 1.60 2h0bB1 LEU 296 HG 0.18 0.06 -0.23 -0.04 1.64 1.61 2h0bB1 LEU 296 HD13 0.03 -0.03 -0.30 -0.04 0.93 0.59 2h0bB1 LEU 296 HD23 0.29 0.01 -0.12 -0.04 0.89 1.03 2h0bB1 SER 297 H -0.23 0.06 -0.24 -0.55 8.46 7.51 2h0bB1 SER 297 HA -0.13 0.19 0.42 -0.75 4.49 4.22 2h0bB1 SER 297 HB2 -0.12 -0.07 0.05 -0.04 3.95 3.76 2h0bB1 SER 297 HB3 -0.08 0.01 -0.12 -0.04 3.93 3.70 2h0bB1 GLN 298 H -0.08 0.08 -0.22 -0.55 8.47 7.71 2h0bB1 GLN 298 HA -0.03 0.11 0.45 -0.75 4.36 4.14 2h0bB1 GLN 298 HB2 -0.03 0.02 -0.00 -0.04 2.15 2.09 2h0bB1 GLN 298 HB3 -0.02 0.00 0.05 -0.04 2.02 2.01 2h0bB1 GLN 298 HG2 -0.06 -0.04 -0.00 -0.04 2.40 2.25 2h0bB1 GLN 298 HG3 -0.03 0.01 -0.01 -0.04 2.39 2.31 2h0bB1 GLN 298 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 2h0bB1 GLN 298 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 2h0bB1 ASN 299 H -0.01 0.03 -0.38 -0.55 8.53 7.62 2h0bB1 ASN 299 HA 0.01 0.23 0.91 -0.75 4.76 5.15 2h0bB1 ASN 299 HB2 0.08 -0.06 0.09 -0.04 2.88 2.95 2h0bB1 ASN 299 HB3 0.05 0.03 0.03 -0.04 2.79 2.86 2h0bB1 ASN 299 HD21 0.03 -0.02 -0.06 -0.04 7.03 6.94 2h0bB1 ASN 299 HD22 0.07 -0.02 -0.04 -0.04 7.74 7.71 2h0bB1 PRO 300 HA 0.00 0.13 0.59 -0.51 4.44 4.65 2h0bB1 PRO 300 HB2 0.00 -0.03 -0.21 -0.04 2.28 2.01 2h0bB1 PRO 300 HB3 -0.02 -0.07 -0.04 -0.04 2.02 1.85 2h0bB1 PRO 300 HG2 -0.00 -0.04 -0.00 -0.04 2.03 1.94 2h0bB1 PRO 300 HG3 -0.02 0.04 0.01 -0.04 2.03 2.02 2h0bB1 PRO 300 HD2 0.00 0.08 0.05 -0.04 3.68 3.77 2h0bB1 PRO 300 HD3 -0.01 0.27 -0.43 -0.04 3.65 3.43 2h0bB1 ILE 301 H 0.02 0.42 0.31 -0.55 8.25 8.45 2h0bB1 ILE 301 HA 0.08 0.03 0.72 -0.75 4.18 4.26 2h0bB1 ILE 301 HB -0.01 -0.02 0.16 -0.04 1.89 1.98 2h0bB1 ILE 301 HG12 0.16 -0.03 -0.02 -0.04 1.49 1.56 2h0bB1 ILE 301 HG13 0.07 0.07 0.02 -0.04 1.21 1.33 2h0bB1 ILE 301 HG23 0.08 0.02 -0.22 -0.04 0.93 0.77 2h0bB1 ILE 301 HD13 -0.20 -0.02 -0.07 -0.04 0.88 0.55 2h0bB1 GLN 302 H 0.05 0.18 0.03 -0.55 8.47 8.19 2h0bB1 GLN 302 HA 0.02 0.26 0.71 -0.75 4.36 4.59 2h0bB1 GLN 302 HB2 0.02 -0.01 0.11 -0.04 2.15 2.23 2h0bB1 GLN 302 HB3 0.01 -0.03 0.03 -0.04 2.02 1.98 2h0bB1 GLN 302 HG2 0.00 0.08 0.03 -0.04 2.40 2.48 2h0bB1 GLN 302 HG3 0.01 0.02 -0.31 -0.04 2.39 2.08 2h0bB1 GLN 302 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.85 2h0bB1 GLN 302 HE22 -0.00 0.04 -0.07 -0.04 7.69 7.61 2h0bB1 SER 303 H 0.04 0.86 0.15 -0.55 8.46 8.96 2h0bB1 SER 303 HA 0.04 0.03 0.99 -0.75 4.49 4.79 2h0bB1 SER 303 HB2 0.14 -0.11 -0.16 -0.04 3.95 3.78 2h0bB1 SER 303 HB3 0.12 0.12 0.04 -0.04 3.93 4.16 2h0bB1 SER 304 H 0.02 0.06 0.23 -0.55 8.46 8.22 2h0bB1 SER 304 HA 0.02 0.59 1.00 -0.75 4.49 5.35 2h0bB1 SER 304 HB2 0.01 -0.04 0.22 -0.04 3.95 4.09 2h0bB1 SER 304 HB3 0.00 -0.02 0.05 -0.04 3.93 3.92 2h0bB1 SER 305 H 0.02 0.10 0.09 -0.55 8.46 8.13 2h0bB1 SER 305 HA 0.00 0.31 0.81 -0.75 4.49 4.85 2h0bB1 SER 305 HB2 -0.00 -0.01 -0.10 -0.04 3.95 3.79 2h0bB1 SER 305 HB3 -0.01 -0.13 0.11 -0.04 3.93 3.86 2h0bB1 ASP 306 H -0.01 0.71 0.43 -0.55 8.40 8.98 2h0bB1 ASP 306 HA -0.14 0.23 1.11 -0.75 4.63 5.07 2h0bB1 ASP 306 HB2 0.07 -0.04 -0.05 -0.04 2.71 2.64 2h0bB1 ASP 306 HB3 0.06 0.01 -0.06 -0.04 2.70 2.67 2h0bB1 GLU 307 H -0.25 0.67 0.43 -0.55 8.60 8.90 2h0bB1 GLU 307 HA -0.03 0.37 0.84 -0.75 4.29 4.72 2h0bB1 GLU 307 HB2 -0.06 -0.01 0.06 -0.04 2.09 2.05 2h0bB1 GLU 307 HB3 -0.10 -0.07 0.12 -0.04 1.99 1.91 2h0bB1 GLU 307 HG2 -0.03 -0.02 -0.26 -0.04 2.34 1.99 2h0bB1 GLU 307 HG3 -0.02 0.07 0.02 -0.04 2.34 2.37 2h0bB1 ILE 308 H 0.03 0.70 0.40 -0.55 8.25 8.82 2h0bB1 ILE 308 HA 0.05 0.33 1.12 -0.75 4.18 4.92 2h0bB1 ILE 308 HB 0.10 -0.08 0.18 -0.04 1.89 2.05 2h0bB1 ILE 308 HG12 0.43 0.01 0.06 -0.04 1.49 1.96 2h0bB1 ILE 308 HG13 0.24 -0.07 -0.28 -0.04 1.21 1.05 2h0bB1 ILE 308 HG23 0.12 0.01 -0.11 -0.04 0.93 0.91 2h0bB1 ILE 308 HD13 0.24 0.00 -0.10 -0.04 0.88 0.98 2h0bB1 THR 309 H 0.02 0.48 0.41 -0.55 8.28 8.64 2h0bB1 THR 309 HA 0.04 0.35 1.08 -0.75 4.39 5.10 2h0bB1 THR 309 HB 0.01 0.02 0.15 -0.04 4.32 4.46 2h0bB1 THR 309 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.10 2h0bB1 LEU 310 H 0.06 0.59 0.46 -0.55 8.37 8.93 2h0bB1 LEU 310 HA 0.06 0.21 0.35 -0.75 4.35 4.22 2h0bB1 LEU 310 HB2 0.09 -0.02 0.16 -0.04 1.64 1.82 2h0bB1 LEU 310 HB3 0.07 0.01 -0.39 -0.04 1.64 1.29 2h0bB1 LEU 310 HG 0.11 0.06 -0.10 -0.04 1.64 1.67 2h0bB1 LEU 310 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 2h0bB1 LEU 310 HD23 0.19 -0.03 -0.35 -0.04 0.89 0.67 2h0bB1 SER 311 H 0.10 0.61 0.32 -0.55 8.46 8.94 2h0bB1 SER 311 HA 0.17 0.31 0.79 -0.75 4.49 5.01 2h0bB1 SER 311 HB2 -0.09 -0.08 0.02 -0.04 3.95 3.76 2h0bB1 SER 311 HB3 0.25 -0.02 -0.05 -0.04 3.93 4.07 2h0bB1 PHE 312 H 0.10 0.60 0.38 -0.55 8.34 8.87 2h0bB1 PHE 312 HA 0.37 0.33 1.10 -0.75 4.62 5.67 2h0bB1 PHE 312 HB2 0.23 0.04 0.04 -0.04 3.15 3.42 2h0bB1 PHE 312 HB3 0.04 -0.01 -0.16 -0.04 3.06 2.89 2h0bB1 PHE 312 HD2 0.17 -0.02 -0.23 -0.04 7.28 7.16 2h0bB1 PHE 312 HE2 -0.04 0.03 -0.15 -0.04 7.38 7.19 2h0bB1 PHE 312 HZ -0.50 -0.04 -0.07 -0.04 7.32 6.67 2h0bB1 LYS 313 H 0.32 0.61 0.29 -0.55 8.42 9.09 2h0bB1 LYS 313 HA -0.17 0.28 0.75 -0.75 4.32 4.43 2h0bB1 LYS 313 HB2 -2.03 -0.06 -0.35 -0.04 1.87 -0.61 2h0bB1 LYS 313 HB3 -0.81 -0.07 0.06 -0.04 1.79 0.93 2h0bB1 LYS 313 HG2 -0.43 -0.03 -0.30 -0.04 1.46 0.66 2h0bB1 LYS 313 HG3 -0.66 0.01 -0.76 -0.04 1.46 0.01 2h0bB1 LYS 313 HD2 -0.72 0.10 -0.18 -0.04 1.69 0.85 2h0bB1 LYS 313 HD3 -2.45 -0.07 -0.20 -0.04 1.68 -1.08 2h0bB1 LYS 313 HE2 -0.46 -0.05 -0.10 -0.04 2.99 2.33 2h0bB1 LYS 313 HE3 -0.36 -0.02 -0.12 -0.04 2.99 2.44 2h0bB1 THR 314 H 0.10 0.30 0.24 -0.55 8.28 8.38 2h0bB1 THR 314 HA -0.08 0.14 0.77 -0.75 4.39 4.46 2h0bB1 THR 314 HB -0.23 0.12 -0.20 -0.04 4.32 3.98 2h0bB1 THR 314 HG23 0.17 0.02 -0.18 -0.04 1.22 1.19 2h0bB1 LEU 315 H -0.08 0.18 0.19 -0.55 8.37 8.11 2h0bB1 LEU 315 HA -0.01 0.33 0.80 -0.75 4.35 4.72 2h0bB1 LEU 315 HB2 -0.05 -0.00 0.07 -0.04 1.64 1.62 2h0bB1 LEU 315 HB3 -0.03 0.01 0.10 -0.04 1.64 1.68 2h0bB1 LEU 315 HG -0.04 -0.06 -0.16 -0.04 1.64 1.34 2h0bB1 LEU 315 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.84 2h0bB1 LEU 315 HD23 -0.01 0.03 -0.09 -0.04 0.89 0.77 2h0bB1 GLN 316 H -0.12 0.03 0.07 -0.55 8.47 7.90 2h0bB1 GLN 316 HA -0.05 0.13 0.65 -0.75 4.36 4.33 2h0bB1 GLN 316 HB2 -0.21 0.06 0.08 -0.04 2.15 2.04 2h0bB1 GLN 316 HB3 -0.10 -0.03 0.08 -0.04 2.02 1.93 2h0bB1 GLN 316 HG2 -0.12 -0.04 0.05 -0.04 2.40 2.24 2h0bB1 GLN 316 HG3 -0.11 0.10 0.04 -0.04 2.39 2.38 2h0bB1 GLN 316 HE21 -0.04 0.03 -0.07 -0.04 6.97 6.85 2h0bB1 GLN 316 HE22 -0.06 -0.04 -0.09 -0.04 7.69 7.46 2h0bB1 ARG 317 H -0.03 0.17 0.17 -0.55 8.46 8.20 2h0bB1 ARG 317 HA 0.01 0.10 0.39 -0.75 4.34 4.08 2h0bB1 ARG 317 HB2 -0.02 0.03 0.07 -0.04 1.90 1.94 2h0bB1 ARG 317 HB3 -0.00 -0.12 0.02 -0.04 1.80 1.65 2h0bB1 ARG 317 HG2 -0.00 0.04 -0.04 -0.04 1.67 1.63 2h0bB1 ARG 317 HG3 -0.01 0.04 0.08 -0.04 1.67 1.73 2h0bB1 ARG 317 HD2 -0.01 0.03 -0.00 -0.04 3.22 3.20 2h0bB1 ARG 317 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2h0bB1 ASN 318 H -0.06 0.15 -0.25 -0.55 8.53 7.82 2h0bB1 ASN 318 HA -0.02 0.34 0.73 -0.75 4.76 5.05 2h0bB1 ASN 318 HB2 -0.04 -0.02 0.04 -0.04 2.88 2.82 2h0bB1 ASN 318 HB3 -0.03 0.02 -0.01 -0.04 2.79 2.72 2h0bB1 ASN 318 HD21 -0.02 0.05 -0.04 -0.04 7.03 6.97 2h0bB1 ASN 318 HD22 -0.03 0.01 -0.03 -0.04 7.74 7.65 2h0bB1 GLY 319 H 0.00 0.57 0.22 -0.55 8.43 8.67 2h0bB1 GLY 319 HA2 0.01 0.18 0.14 -0.51 4.01 3.83 2h0bB1 GLY 319 HA3 0.07 0.06 0.35 -0.51 4.01 3.97 2h0bB1 LEU 320 H 0.02 0.58 0.05 -0.55 8.37 8.47 2h0bB1 LEU 320 HA -0.03 0.20 0.56 -0.75 4.35 4.32 2h0bB1 LEU 320 HB2 -0.07 0.01 -0.10 -0.04 1.64 1.44 2h0bB1 LEU 320 HB3 -0.07 -0.13 -0.09 -0.04 1.64 1.30 2h0bB1 LEU 320 HG -0.05 0.15 -0.70 -0.04 1.64 1.00 2h0bB1 LEU 320 HD13 -0.03 0.04 -0.14 -0.04 0.93 0.76 2h0bB1 LEU 320 HD23 -0.12 -0.06 -0.33 -0.04 0.89 0.34 2h0bB1 LEU 322 HA 0.08 0.01 0.36 -0.75 4.35 4.05 2h0bB1 LEU 322 HB2 0.21 0.09 0.23 -0.04 1.64 2.12 2h0bB1 LEU 322 HB3 0.04 -0.09 0.14 -0.04 1.64 1.69 2h0bB1 LEU 322 HG 0.52 0.01 -0.12 -0.04 1.64 2.01 2h0bB1 LEU 322 HD13 0.14 -0.02 -0.07 -0.04 0.93 0.93 2h0bB1 LEU 322 HD23 0.09 0.00 -0.35 -0.04 0.89 0.60 2h0bB1 HIS 323 H 0.18 0.57 0.32 -0.55 8.41 8.93 2h0bB1 HIS 323 HA -0.05 0.37 0.95 -0.75 4.63 5.14 2h0bB1 HIS 323 HB2 -0.02 0.03 -0.17 -0.04 3.26 3.07 2h0bB1 HIS 323 HB3 0.12 -0.13 -0.01 -0.04 3.20 3.14 2h0bB1 HIS 323 HD2 0.12 -0.17 -0.24 -0.04 6.97 6.64 2h0bB1 HIS 323 HE1 -0.15 0.25 -0.18 -0.04 7.75 7.63 2h0bB1 THR 324 H -0.72 0.58 0.39 -0.55 8.28 7.97 2h0bB1 THR 324 HA -0.27 0.17 0.43 -0.75 4.39 3.97 2h0bB1 THR 324 HB -1.59 0.00 0.23 -0.04 4.32 2.92 2h0bB1 THR 324 HG23 -0.65 -0.00 -0.03 -0.04 1.22 0.50 2h0bB1 GLY 325 H -0.03 0.06 0.16 -0.55 8.43 8.08 2h0bB1 GLY 325 HA2 0.00 -0.12 0.50 -0.51 4.01 3.89 2h0bB1 GLY 325 HA3 0.01 0.37 1.06 -0.51 4.01 4.94 2h0bB1 LYS 326 H 0.09 0.20 0.30 -0.55 8.42 8.45 2h0bB1 LYS 326 HA 0.09 0.23 0.81 -0.75 4.32 4.70 2h0bB1 LYS 326 HB2 0.06 -0.04 0.08 -0.04 1.87 1.93 2h0bB1 LYS 326 HB3 0.06 -0.03 0.13 -0.04 1.79 1.91 2h0bB1 LYS 326 HG2 0.10 0.18 -0.03 -0.04 1.46 1.66 2h0bB1 LYS 326 HG3 0.10 -0.12 -0.13 -0.04 1.46 1.26 2h0bB1 LYS 326 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 2h0bB1 LYS 326 HD3 0.05 0.01 0.03 -0.04 1.68 1.73 2h0bB1 LYS 326 HE2 0.07 0.04 -0.01 -0.04 2.99 3.05 2h0bB1 LYS 326 HE3 0.15 -0.01 -0.03 -0.04 2.99 3.06 2h0bB1 SER 327 H 0.05 0.15 0.14 -0.55 8.46 8.25 2h0bB1 SER 327 HA 0.07 0.05 0.35 -0.75 4.49 4.21 2h0bB1 SER 327 HB2 0.08 0.13 0.14 -0.04 3.95 4.26 2h0bB1 SER 327 HB3 0.07 0.00 0.19 -0.04 3.93 4.15 2h0bB1 ALA 328 H 0.11 0.14 0.19 -0.55 8.40 8.29 2h0bB1 ALA 328 HA 0.31 0.19 0.71 -0.75 4.34 4.80 2h0bB1 ALA 328 HB3 0.06 -0.02 0.08 -0.04 1.41 1.49 2h0bB1 ASP 329 H 0.18 0.46 -0.22 -0.55 8.40 8.27 2h0bB1 ASP 329 HA -0.11 0.25 0.87 -0.75 4.63 4.89 2h0bB1 ASP 329 HB2 0.05 -0.02 0.21 -0.04 2.71 2.90 2h0bB1 ASP 329 HB3 0.01 0.12 0.14 -0.04 2.70 2.92 2h0bB1 TYR 330 H -0.33 0.59 0.25 -0.55 8.29 8.25 2h0bB1 TYR 330 HA -0.15 0.22 0.91 -0.75 4.56 4.78 2h0bB1 TYR 330 HB2 -0.10 0.13 -0.13 -0.04 3.06 2.91 2h0bB1 TYR 330 HB3 0.01 0.01 -0.40 -0.04 2.98 2.55 2h0bB1 TYR 330 HD2 0.03 0.03 -0.62 -0.04 7.15 6.56 2h0bB1 TYR 330 HE2 0.03 0.04 -0.18 -0.04 6.85 6.69 2h0bB1 VAL 331 H -0.23 0.57 0.35 -0.55 8.24 8.38 2h0bB1 VAL 331 HA 0.01 0.25 0.80 -0.75 4.13 4.44 2h0bB1 VAL 331 HB -0.16 -0.09 0.11 -0.04 2.12 1.94 2h0bB1 VAL 331 HG13 0.04 0.00 -0.17 -0.04 0.97 0.80 2h0bB1 VAL 331 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.75 2h0bB1 ASN 332 H 0.08 0.74 0.30 -0.55 8.53 9.10 2h0bB1 ASN 332 HA 0.10 0.25 1.09 -0.75 4.76 5.45 2h0bB1 ASN 332 HB2 0.27 0.08 -0.17 -0.04 2.88 3.02 2h0bB1 ASN 332 HB3 0.12 -0.06 0.00 -0.04 2.79 2.81 2h0bB1 ASN 332 HD21 -0.02 -0.08 -0.13 -0.04 7.03 6.76 2h0bB1 ASN 332 HD22 0.31 0.03 -0.14 -0.04 7.74 7.90 2h0bB1 LEU 333 H 0.04 0.88 0.36 -0.55 8.37 9.10 2h0bB1 LEU 333 HA -0.01 0.31 1.20 -0.75 4.35 5.09 2h0bB1 LEU 333 HB2 0.02 -0.08 -0.14 -0.04 1.64 1.40 2h0bB1 LEU 333 HB3 0.00 0.06 0.11 -0.04 1.64 1.78 2h0bB1 LEU 333 HG -0.08 0.02 -0.22 -0.04 1.64 1.32 2h0bB1 LEU 333 HD13 -0.01 0.03 -0.08 -0.04 0.93 0.82 2h0bB1 LEU 333 HD23 0.00 -0.03 -0.14 -0.04 0.89 0.68 2h0bB1 ALA 334 H -0.06 0.58 0.38 -0.55 8.40 8.76 2h0bB1 ALA 334 HA -0.07 0.15 1.00 -0.75 4.34 4.66 2h0bB1 ALA 334 HB3 -0.03 0.00 -0.21 -0.04 1.41 1.13 2h0bB1 LEU 335 H -0.01 0.62 0.29 -0.55 8.37 8.73 2h0bB1 LEU 335 HA -0.08 0.26 0.83 -0.75 4.35 4.60 2h0bB1 LEU 335 HB2 -0.08 -0.00 -0.05 -0.04 1.64 1.46 2h0bB1 LEU 335 HB3 -0.01 -0.10 -0.18 -0.04 1.64 1.31 2h0bB1 LEU 335 HG 0.01 -0.06 -0.24 -0.04 1.64 1.32 2h0bB1 LEU 335 HD13 -0.17 0.03 -0.38 -0.04 0.93 0.37 2h0bB1 LEU 335 HD23 0.07 -0.02 -0.23 -0.04 0.89 0.66 2h0bB1 LYS 336 H -0.01 0.86 0.18 -0.55 8.42 8.90 2h0bB1 LYS 336 HA -0.02 0.02 0.85 -0.75 4.32 4.41 2h0bB1 LYS 336 HB2 -0.02 0.00 -0.26 -0.04 1.87 1.55 2h0bB1 LYS 336 HB3 -0.01 0.06 -0.00 -0.04 1.79 1.79 2h0bB1 LYS 336 HG2 -0.02 0.01 -0.10 -0.04 1.46 1.32 2h0bB1 LYS 336 HG3 -0.01 -0.01 -0.22 -0.04 1.46 1.17 2h0bB1 LYS 336 HD2 -0.02 -0.13 -0.00 -0.04 1.69 1.50 2h0bB1 LYS 336 HD3 -0.02 0.07 -0.15 -0.04 1.68 1.54 2h0bB1 LYS 336 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 2h0bB1 LYS 336 HE3 -0.01 -0.05 -0.09 -0.04 2.99 2.80 2h0bB1 ASN 337 H -0.01 0.12 0.03 -0.55 8.53 8.12 2h0bB1 ASN 337 HA -0.00 -0.03 0.29 -0.75 4.76 4.26 2h0bB1 ASN 337 HB2 -0.01 -0.02 -0.00 -0.04 2.88 2.81 2h0bB1 ASN 337 HB3 0.00 0.13 0.06 -0.04 2.79 2.94 2h0bB1 ASN 337 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.01 2h0bB1 ASN 337 HD22 -0.00 0.02 0.04 -0.04 7.74 7.76 2h0bB1 GLY 338 H 0.02 0.60 -0.13 -0.55 8.43 8.38 2h0bB1 GLY 338 HA2 0.07 -0.04 0.29 -0.51 4.01 3.82 2h0bB1 GLY 338 HA3 0.04 0.08 0.50 -0.51 4.01 4.13 2h0bB1 ALA 339 H 0.06 0.44 -0.39 -0.55 8.40 7.97 2h0bB1 ALA 339 HA 0.33 0.16 0.98 -0.75 4.34 5.06 2h0bB1 ALA 339 HB3 0.08 0.04 -0.08 -0.04 1.41 1.41 2h0bB1 VAL 340 H 0.13 0.49 0.27 -0.55 8.24 8.59 2h0bB1 VAL 340 HA -0.10 0.20 0.73 -0.75 4.13 4.20 2h0bB1 VAL 340 HB -0.05 -0.07 0.14 -0.04 2.12 2.09 2h0bB1 VAL 340 HG13 -0.09 0.01 -0.18 -0.04 0.97 0.67 2h0bB1 VAL 340 HG23 -0.33 -0.00 -0.05 -0.04 0.95 0.53 2h0bB1 SER 341 H -0.06 0.78 0.43 -0.55 8.46 9.06 2h0bB1 SER 341 HA -0.04 0.26 0.95 -0.75 4.49 4.91 2h0bB1 SER 341 HB2 -0.03 -0.02 -0.10 -0.04 3.95 3.76 2h0bB1 SER 341 HB3 -0.03 -0.01 0.01 -0.04 3.93 3.85 2h0bB1 LEU 342 H -0.07 0.79 0.35 -0.55 8.37 8.89 2h0bB1 LEU 342 HA -0.01 0.37 1.04 -0.75 4.35 5.00 2h0bB1 LEU 342 HB2 -0.00 -0.01 -0.11 -0.04 1.64 1.48 2h0bB1 LEU 342 HB3 -0.03 -0.08 0.03 -0.04 1.64 1.52 2h0bB1 LEU 342 HG 0.02 -0.03 -0.38 -0.04 1.64 1.21 2h0bB1 LEU 342 HD13 0.04 0.04 -0.06 -0.04 0.93 0.91 2h0bB1 LEU 342 HD23 0.07 -0.02 -0.18 -0.04 0.89 0.72 2h0bB1 VAL 343 H 0.03 0.66 0.31 -0.55 8.24 8.68 2h0bB1 VAL 343 HA -0.03 0.34 1.08 -0.75 4.13 4.76 2h0bB1 VAL 343 HB 0.12 -0.01 0.06 -0.04 2.12 2.25 2h0bB1 VAL 343 HG13 0.17 -0.02 -0.16 -0.04 0.97 0.92 2h0bB1 VAL 343 HG23 -0.01 0.03 -0.16 -0.04 0.95 0.78 2h0bB1 ILE 344 H 0.04 0.55 0.30 -0.55 8.25 8.60 2h0bB1 ILE 344 HA -0.03 0.40 1.05 -0.75 4.18 4.85 2h0bB1 ILE 344 HB 0.10 -0.07 0.03 -0.04 1.89 1.91 2h0bB1 ILE 344 HG12 0.04 0.07 -0.09 -0.04 1.49 1.47 2h0bB1 ILE 344 HG13 0.07 -0.10 -0.45 -0.04 1.21 0.68 2h0bB1 ILE 344 HG23 -0.00 0.01 -0.20 -0.04 0.93 0.70 2h0bB1 ILE 344 HD13 0.08 -0.00 -0.17 -0.04 0.88 0.75 2h0bB1 ASN 345 H -0.44 0.73 0.30 -0.55 8.53 8.58 2h0bB1 ASN 345 HA -0.17 0.09 0.67 -0.75 4.76 4.60 2h0bB1 ASN 345 HB2 -0.77 0.00 -0.19 -0.04 2.88 1.88 2h0bB1 ASN 345 HB3 -1.34 0.05 -0.12 -0.04 2.79 1.34 2h0bB1 ASN 345 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.95 2h0bB1 ASN 345 HD22 0.07 0.08 -0.07 -0.04 7.74 7.78 2h0bB1 LEU 346 H -0.06 0.11 0.09 -0.55 8.37 7.97 2h0bB1 LEU 346 HA -0.03 0.23 0.92 -0.75 4.35 4.72 2h0bB1 LEU 346 HB2 0.07 0.02 -0.13 -0.04 1.64 1.56 2h0bB1 LEU 346 HB3 0.06 -0.01 -0.02 -0.04 1.64 1.62 2h0bB1 LEU 346 HG 0.00 -0.10 -0.27 -0.04 1.64 1.22 2h0bB1 LEU 346 HD13 0.04 0.05 -0.19 -0.04 0.93 0.79 2h0bB1 LEU 346 HD23 0.00 0.07 -0.35 -0.04 0.89 0.58 2h0bB1 GLY 347 H -0.05 0.02 0.02 -0.55 8.43 7.88 2h0bB1 GLY 347 HA2 0.06 0.04 0.27 -0.51 4.01 3.88 2h0bB1 GLY 347 HA3 0.32 0.23 0.92 -0.51 4.01 4.97 2h0bB1 SER 348 H -0.08 0.13 -0.03 -0.55 8.46 7.94 2h0bB1 SER 348 HA -0.29 0.23 0.94 -0.75 4.49 4.62 2h0bB1 SER 348 HB2 -0.30 -0.02 0.20 -0.04 3.95 3.80 2h0bB1 SER 348 HB3 -1.03 0.01 0.01 -0.04 3.93 2.88 2h0bB1 GLY 349 H -0.07 -0.05 -0.08 -0.55 8.43 7.68 2h0bB1 GLY 349 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 2h0bB1 GLY 349 HA3 -0.02 0.25 0.85 -0.51 4.01 4.58 2h0bB1 ALA 350 H 0.03 0.11 0.16 -0.55 8.40 8.15 2h0bB1 ALA 350 HA -0.01 0.23 0.60 -0.75 4.34 4.40 2h0bB1 ALA 350 HB3 0.07 0.01 -0.04 -0.04 1.41 1.41 2h0bB1 PHE 351 H 0.15 0.68 0.43 -0.55 8.34 9.05 2h0bB1 PHE 351 HA 0.03 0.15 0.82 -0.75 4.62 4.86 2h0bB1 PHE 351 HB2 0.03 0.15 -0.23 -0.04 3.15 3.06 2h0bB1 PHE 351 HB3 0.01 -0.03 0.05 -0.04 3.06 3.05 2h0bB1 PHE 351 HD2 0.02 0.02 -0.08 -0.04 7.28 7.19 2h0bB1 PHE 351 HE2 0.01 0.03 -0.14 -0.04 7.38 7.24 2h0bB1 PHE 351 HZ 0.01 0.04 -0.34 -0.04 7.32 6.99 2h0bB1 GLU 352 H -0.27 0.20 0.08 -0.55 8.60 8.07 2h0bB1 GLU 352 HA -0.29 0.33 1.10 -0.75 4.29 4.67 2h0bB1 ALA 353 H -0.40 0.82 0.29 -0.55 8.40 8.57 2h0bB1 ALA 353 HA -0.32 0.14 0.88 -0.75 4.34 4.28 2h0bB1 ALA 353 HB3 -0.16 -0.01 -0.08 -0.04 1.41 1.12 2h0bB1 LEU 354 H -0.04 0.24 0.15 -0.55 8.37 8.17 2h0bB1 LEU 354 HA -0.01 0.37 0.92 -0.75 4.35 4.88 2h0bB1 LEU 354 HB2 -0.03 -0.02 -0.15 -0.04 1.64 1.40 2h0bB1 LEU 354 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 2h0bB1 LEU 354 HG 0.04 0.02 -0.26 -0.04 1.64 1.39 2h0bB1 LEU 354 HD13 -0.01 0.04 -0.18 -0.04 0.93 0.74 2h0bB1 LEU 354 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 2h0bB1 VAL 355 H 0.05 0.74 0.21 -0.55 8.24 8.69 2h0bB1 VAL 355 HA 0.09 0.14 0.86 -0.75 4.13 4.47 2h0bB1 VAL 355 HB 0.07 -0.07 0.07 -0.04 2.12 2.15 2h0bB1 VAL 355 HG13 0.18 0.02 -0.21 -0.04 0.97 0.92 2h0bB1 VAL 355 HG23 0.05 0.01 -0.23 -0.04 0.95 0.74 2h0bB1 GLU 356 H 0.11 0.16 0.05 -0.55 8.60 8.38 2h0bB1 GLU 356 HA 0.11 0.13 0.60 -0.75 4.29 4.37 2h0bB1 GLU 356 HB2 0.03 -0.04 0.06 -0.04 2.09 2.10 2h0bB1 GLU 356 HB3 0.00 0.14 0.04 -0.04 1.99 2.13 2h0bB1 GLU 356 HG2 0.03 0.04 -0.06 -0.04 2.34 2.31 2h0bB1 GLU 356 HG3 0.05 -0.07 -0.18 -0.04 2.34 2.10 2h0bB1 PRO 357 HA -0.66 0.02 0.50 -0.51 4.44 3.80 2h0bB1 PRO 357 HB2 -0.49 0.17 -0.23 -0.04 2.28 1.69 2h0bB1 PRO 357 HB3 -1.59 -0.07 -0.02 -0.04 2.02 0.31 2h0bB1 PRO 357 HG2 -0.21 0.10 0.10 -0.04 2.03 1.97 2h0bB1 PRO 357 HG3 -0.28 -0.02 0.14 -0.04 2.03 1.83 2h0bB1 PRO 357 HD2 -0.06 0.08 0.21 -0.04 3.68 3.87 2h0bB1 PRO 357 HD3 -0.02 0.22 0.21 -0.04 3.65 4.02 2h0bB1 VAL 358 H -0.17 0.01 0.02 -0.55 8.24 7.54 2h0bB1 VAL 358 HA -0.07 0.32 1.07 -0.75 4.13 4.69 2h0bB1 VAL 358 HB -0.02 -0.10 0.13 -0.04 2.12 2.10 2h0bB1 VAL 358 HG13 -0.01 0.00 -0.09 -0.04 0.97 0.83 2h0bB1 VAL 358 HG23 -0.01 0.04 -0.14 -0.04 0.95 0.80 2h0bB1 ASN 359 H -0.04 0.11 0.05 -0.55 8.53 8.10 2h0bB1 ASN 359 HA -0.03 0.21 0.69 -0.75 4.76 4.88 2h0bB1 ASN 359 HB2 -0.00 -0.01 0.19 -0.04 2.88 3.01 2h0bB1 ASN 359 HB3 -0.00 0.03 0.19 -0.04 2.79 2.96 2h0bB1 ASN 359 HD21 0.01 0.03 0.00 -0.04 7.03 7.02 2h0bB1 ASN 359 HD22 0.01 -0.01 0.05 -0.04 7.74 7.75 2h0bB1 GLY 360 H -0.08 0.48 -0.58 -0.55 8.43 7.70 2h0bB1 GLY 360 HA2 -0.04 0.04 0.18 -0.51 4.01 3.69 2h0bB1 GLY 360 HA3 -0.04 0.11 0.65 -0.51 4.01 4.22 2h0bB1 LYS 361 H -0.04 0.27 0.13 -0.55 8.42 8.22 2h0bB1 LYS 361 HA -0.19 0.21 0.80 -0.75 4.32 4.38 2h0bB1 PHE 362 H -0.12 0.31 0.16 -0.55 8.34 8.14 2h0bB1 PHE 362 HA -0.48 0.12 0.71 -0.75 4.62 4.21 2h0bB1 PHE 362 HB2 0.06 0.24 0.12 -0.04 3.15 3.53 2h0bB1 PHE 362 HB3 0.28 -0.02 0.00 -0.04 3.06 3.29 2h0bB1 PHE 362 HD2 -0.45 0.14 0.09 -0.04 7.28 7.02 2h0bB1 PHE 362 HE2 -0.01 0.08 -0.21 -0.04 7.38 7.20 2h0bB1 PHE 362 HZ 0.03 0.03 -0.21 -0.04 7.32 7.13 2h0bB1 ASN 363 H 0.12 0.07 -0.18 -0.55 8.53 7.99 2h0bB1 ASN 363 HA 0.18 0.25 0.68 -0.75 4.76 5.12 2h0bB1 ASN 363 HB2 0.03 -0.10 -0.58 -0.04 2.88 2.19 2h0bB1 ASN 363 HB3 0.09 0.10 -0.29 -0.04 2.79 2.65 2h0bB1 ASN 363 HD21 0.00 -0.05 -0.05 -0.04 7.03 6.89 2h0bB1 ASN 363 HD22 0.00 0.39 -0.17 -0.04 7.74 7.92 2h0bB1 ASP 364 H 0.18 0.30 -0.57 -0.55 8.40 7.77 2h0bB1 ASP 364 HA 0.04 0.17 0.71 -0.75 4.63 4.79 2h0bB1 ASP 364 HB2 0.05 -0.01 0.12 -0.04 2.71 2.83 2h0bB1 ASP 364 HB3 0.07 -0.06 -0.02 -0.04 2.70 2.65 2h0bB1 ASN 365 H 0.06 0.36 -0.04 -0.55 8.53 8.37 2h0bB1 ASN 365 HA -0.09 -0.09 0.16 -0.75 4.76 4.00 2h0bB1 ASN 365 HB2 -0.03 -0.02 -0.41 -0.04 2.88 2.37 2h0bB1 ASN 365 HB3 -0.05 0.15 0.04 -0.04 2.79 2.90 2h0bB1 ASN 365 HD21 -0.07 -0.02 -0.03 -0.04 7.03 6.87 2h0bB1 ASN 365 HD22 -0.05 0.03 -0.01 -0.04 7.74 7.66 2h0bB1 ALA 366 H -0.01 0.04 -0.28 -0.55 8.40 7.61 2h0bB1 ALA 366 HA -0.18 0.14 0.75 -0.75 4.34 4.30 2h0bB1 ALA 366 HB3 -0.10 0.01 0.01 -0.04 1.41 1.29 2h0bB1 TRP 367 H -0.02 0.09 0.10 -0.55 7.97 7.59 2h0bB1 TRP 367 HA -0.18 0.23 0.49 -0.75 4.62 4.40 2h0bB1 TRP 367 HB2 -0.12 -0.03 0.11 -0.04 3.23 3.15 2h0bB1 TRP 367 HB3 -0.12 -0.02 -0.08 -0.04 3.23 2.97 2h0bB1 TRP 367 HD1 -0.04 -0.00 -0.00 -0.04 7.22 7.13 2h0bB1 TRP 367 HE1 0.00 0.01 -0.08 -0.04 10.20 10.10 2h0bB1 TRP 367 HE3 -0.02 0.01 -0.34 -0.04 7.59 7.20 2h0bB1 TRP 367 HZ2 0.05 0.01 -0.15 -0.04 7.44 7.30 2h0bB1 TRP 367 HZ3 0.13 0.12 -0.47 -0.04 7.13 6.86 2h0bB1 TRP 367 HH2 0.12 -0.02 -0.37 -0.04 7.19 6.88 2h0bB1 HIS 368 H -0.20 0.68 0.44 -0.55 8.41 8.79 2h0bB1 HIS 368 HA -0.08 0.10 0.91 -0.75 4.63 4.81 2h0bB1 HIS 368 HB2 -1.61 0.02 0.16 -0.04 3.26 1.79 2h0bB1 HIS 368 HB3 -0.38 -0.04 0.06 -0.04 3.20 2.79 2h0bB1 HIS 368 HD2 -0.27 0.14 0.12 -0.04 6.97 6.91 2h0bB1 HIS 368 HE1 0.14 -0.03 -0.04 -0.04 7.75 7.77 2h0bB1 ASP 369 H 0.04 0.10 0.21 -0.55 8.40 8.20 2h0bB1 ASP 369 HA 0.06 0.26 0.95 -0.75 4.63 5.14 2h0bB1 ASP 369 HB2 0.04 -0.15 0.13 -0.04 2.71 2.69 2h0bB1 ASP 369 HB3 0.02 0.11 0.06 -0.04 2.70 2.85 2h0bB1 VAL 370 H 0.10 0.86 0.50 -0.55 8.24 9.14 2h0bB1 VAL 370 HA 0.06 0.29 1.16 -0.75 4.13 4.88 2h0bB1 VAL 370 HB 0.12 -0.03 0.05 -0.04 2.12 2.22 2h0bB1 VAL 370 HG13 0.05 0.01 -0.20 -0.04 0.97 0.78 2h0bB1 VAL 370 HG23 0.23 0.00 -0.20 -0.04 0.95 0.94 2h0bB1 LYS 371 H 0.04 0.60 0.33 -0.55 8.42 8.84 2h0bB1 LYS 371 HA 0.03 0.32 1.13 -0.75 4.32 5.05 2h0bB1 LYS 371 HB2 0.02 -0.02 -0.08 -0.04 1.87 1.75 2h0bB1 LYS 371 HB3 0.02 -0.07 0.10 -0.04 1.79 1.80 2h0bB1 LYS 371 HG2 0.01 -0.02 -0.31 -0.04 1.46 1.11 2h0bB1 LYS 371 HG3 0.01 0.08 -0.00 -0.04 1.46 1.51 2h0bB1 LYS 371 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 2h0bB1 LYS 371 HD3 0.01 -0.04 -0.07 -0.04 1.68 1.54 2h0bB1 LYS 371 HE2 -0.00 -0.00 -0.13 -0.04 2.99 2.81 2h0bB1 LYS 371 HE3 -0.01 0.02 -0.09 -0.04 2.99 2.87 2h0bB1 VAL 372 H 0.04 0.93 0.42 -0.55 8.24 9.08 2h0bB1 VAL 372 HA 0.04 0.30 1.15 -0.75 4.13 4.87 2h0bB1 VAL 372 HB 0.07 -0.09 0.21 -0.04 2.12 2.26 2h0bB1 VAL 372 HG13 0.06 0.01 -0.18 -0.04 0.97 0.82 2h0bB1 VAL 372 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.84 2h0bB1 THR 373 H 0.02 0.76 0.40 -0.55 8.28 8.91 2h0bB1 THR 373 HA -0.00 0.23 1.12 -0.75 4.39 4.98 2h0bB1 THR 373 HB -0.01 -0.05 0.15 -0.04 4.32 4.36 2h0bB1 THR 373 HG23 -0.02 0.00 -0.13 -0.04 1.22 1.03 2h0bB1 ARG 374 H -0.01 0.72 0.35 -0.55 8.46 8.97 2h0bB1 ARG 374 HA -0.03 0.43 1.10 -0.75 4.34 5.09 2h0bB1 ARG 374 HB2 0.03 -0.05 -0.20 -0.04 1.90 1.63 2h0bB1 ARG 374 HB3 0.03 -0.11 0.08 -0.04 1.80 1.76 2h0bB1 ARG 374 HG2 0.01 0.10 -0.38 -0.04 1.67 1.36 2h0bB1 ARG 374 HG3 0.01 -0.01 -0.27 -0.04 1.67 1.36 2h0bB1 ARG 374 HD2 0.04 -0.07 -0.19 -0.04 3.22 2.95 2h0bB1 ARG 374 HD3 0.05 -0.12 -0.18 -0.04 3.22 2.93 2h0bB1 ASN 375 H -0.04 0.62 0.17 -0.55 8.53 8.73 2h0bB1 ASN 375 HA -0.01 0.08 0.99 -0.75 4.76 5.07 2h0bB1 ASN 375 HB2 -0.02 -0.01 0.00 -0.04 2.88 2.81 2h0bB1 ASN 375 HB3 -0.03 -0.02 0.19 -0.04 2.79 2.89 2h0bB1 ASN 375 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.96 2h0bB1 ASN 375 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.68 2h0bB1 LEU 376 H 0.01 0.62 0.34 -0.55 8.37 8.79 2h0bB1 LEU 376 HA 0.02 0.23 0.49 -0.75 4.35 4.34 2h0bB1 LEU 376 HB2 0.04 0.01 0.31 -0.04 1.64 1.96 2h0bB1 LEU 376 HB3 0.03 -0.00 0.24 -0.04 1.64 1.87 2h0bB1 LEU 376 HG 0.01 -0.08 -0.11 -0.04 1.64 1.42 2h0bB1 LEU 376 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 2h0bB1 LEU 376 HD23 0.01 0.05 0.13 -0.04 0.89 1.03 2h0bB1 ARG 377 H 0.07 0.08 0.25 -0.55 8.46 8.31 2h0bB1 ARG 377 HA 0.04 0.16 0.55 -0.75 4.34 4.33 2h0bB1 ARG 377 HB2 0.20 -0.04 0.06 -0.04 1.90 2.08 2h0bB1 ARG 377 HB3 0.12 0.02 0.09 -0.04 1.80 1.98 2h0bB1 ARG 377 HG2 0.07 0.19 -0.13 -0.04 1.67 1.76 2h0bB1 ARG 377 HG3 0.07 -0.12 -0.06 -0.04 1.67 1.51 2h0bB1 ARG 377 HD2 0.05 0.07 -0.38 -0.04 3.22 2.92 2h0bB1 ARG 377 HD3 0.06 -0.10 -0.32 -0.04 3.22 2.81 2h0bB1 GLN 378 H -0.02 0.42 -0.02 -0.55 8.47 8.30 2h0bB1 GLN 378 HA -0.75 0.21 0.73 -0.75 4.36 3.79 2h0bB1 GLN 378 HB2 -0.18 -0.05 0.15 -0.04 2.15 2.03 2h0bB1 GLN 378 HB3 -0.12 0.04 0.24 -0.04 2.02 2.13 2h0bB1 GLN 378 HG2 -0.27 -0.01 -0.24 -0.04 2.40 1.84 2h0bB1 GLN 378 HG3 -0.69 0.06 0.05 -0.04 2.39 1.77 2h0bB1 GLN 378 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.84 2h0bB1 GLN 378 HE22 -0.16 0.02 -0.02 -0.04 7.69 7.49 2h0bB1 VAL 394 H -0.43 0.62 0.34 -0.55 8.24 8.22 2h0bB1 VAL 394 HA -0.05 0.31 1.12 -0.75 4.13 4.75 2h0bB1 VAL 394 HB 0.03 -0.11 -0.07 -0.04 2.12 1.94 2h0bB1 VAL 394 HG13 0.15 -0.01 -0.26 -0.04 0.97 0.81 2h0bB1 VAL 394 HG23 0.04 0.04 -0.25 -0.04 0.95 0.74 2h0bB1 THR 395 H -0.01 0.88 0.43 -0.55 8.28 9.04 2h0bB1 THR 395 HA 0.02 0.20 1.03 -0.75 4.39 4.89 2h0bB1 THR 395 HB -0.01 -0.05 0.17 -0.04 4.32 4.38 2h0bB1 THR 395 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 2h0bB1 ILE 396 H 0.06 0.73 0.36 -0.55 8.25 8.85 2h0bB1 ILE 396 HA 0.04 0.35 0.80 -0.75 4.18 4.61 2h0bB1 ILE 396 HB 0.05 0.01 0.04 -0.04 1.89 1.95 2h0bB1 ILE 396 HG12 0.03 -0.06 -0.35 -0.04 1.49 1.08 2h0bB1 ILE 396 HG13 0.04 0.07 -0.05 -0.04 1.21 1.23 2h0bB1 ILE 396 HG23 0.06 -0.02 -0.07 -0.04 0.93 0.86 2h0bB1 ILE 396 HD13 0.01 -0.01 -0.21 -0.04 0.88 0.63 2h0bB1 SER 397 H 0.04 0.58 0.33 -0.55 8.46 8.86 2h0bB1 SER 397 HA 0.05 0.42 1.04 -0.75 4.49 5.25 2h0bB1 SER 397 HB2 0.04 -0.18 -0.15 -0.04 3.95 3.62 2h0bB1 SER 397 HB3 0.04 0.08 -0.17 -0.04 3.93 3.84 2h0bB1 VAL 398 H 0.07 0.76 0.30 -0.55 8.24 8.82 2h0bB1 VAL 398 HA 0.03 0.40 1.08 -0.75 4.13 4.89 2h0bB1 VAL 398 HB 0.05 -0.01 0.10 -0.04 2.12 2.21 2h0bB1 VAL 398 HG13 -0.39 0.01 -0.10 -0.04 0.97 0.45 2h0bB1 VAL 398 HG23 -0.09 0.01 -0.15 -0.04 0.95 0.67 2h0bB1 ASP 399 H 0.06 0.70 0.31 -0.55 8.40 8.93 2h0bB1 ASP 399 HA 0.08 0.00 0.40 -0.75 4.63 4.35 2h0bB1 ASP 399 HB2 0.18 0.10 0.08 -0.04 2.71 3.03 2h0bB1 ASP 399 HB3 0.13 0.02 0.27 -0.04 2.70 3.08 2h0bB1 GLY 400 H 0.06 0.09 -0.64 -0.55 8.43 7.39 2h0bB1 GLY 400 HA2 0.04 0.02 0.21 -0.51 4.01 3.76 2h0bB1 GLY 400 HA3 0.04 0.11 0.27 -0.51 4.01 3.93 2h0bB1 ILE 401 H 0.07 0.26 -0.49 -0.55 8.25 7.54 2h0bB1 ILE 401 HA 0.04 0.18 0.71 -0.75 4.18 4.36 2h0bB1 LEU 402 H 0.09 0.31 0.02 -0.55 8.37 8.25 2h0bB1 LEU 402 HA 0.08 0.15 0.84 -0.75 4.35 4.66 2h0bB1 LEU 402 HB2 0.19 0.03 0.23 -0.04 1.64 2.05 2h0bB1 LEU 402 HB3 0.16 0.05 0.04 -0.04 1.64 1.85 2h0bB1 LEU 402 HG 0.13 -0.06 -0.01 -0.04 1.64 1.66 2h0bB1 LEU 402 HD13 0.26 0.03 -0.01 -0.04 0.93 1.17 2h0bB1 LEU 402 HD23 0.07 0.02 -0.03 -0.04 0.89 0.91 2h0bB1 THR 403 H 0.06 0.25 0.22 -0.55 8.28 8.27 2h0bB1 THR 403 HA 0.06 0.37 1.14 -0.75 4.39 5.20 2h0bB1 THR 403 HB 0.04 -0.03 0.01 -0.04 4.32 4.30 2h0bB1 THR 403 HG23 0.04 -0.01 -0.22 -0.04 1.22 0.99 2h0bB1 THR 404 H 0.06 0.62 0.38 -0.55 8.28 8.79 2h0bB1 THR 404 HA 0.08 0.14 0.87 -0.75 4.39 4.72 2h0bB1 THR 404 HB 0.08 -0.07 0.04 -0.04 4.32 4.33 2h0bB1 THR 404 HG23 0.14 -0.03 0.02 -0.04 1.22 1.31 2h0bB1 THR 405 H 0.09 0.24 0.23 -0.55 8.28 8.28 2h0bB1 THR 405 HA 0.04 0.34 1.13 -0.75 4.39 5.14 2h0bB1 THR 405 HB 0.00 -0.06 -0.08 -0.04 4.32 4.15 2h0bB1 THR 405 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.11 2h0bB1 GLY 406 H -0.29 0.66 0.38 -0.55 8.43 8.64 2h0bB1 GLY 406 HA2 -0.22 0.06 0.52 -0.51 4.01 3.86 2h0bB1 GLY 406 HA3 -0.92 0.02 0.38 -0.51 4.01 2.97 2h0bB1 TYR 407 H -0.86 0.26 0.20 -0.55 8.29 7.34 2h0bB1 TYR 407 HA -0.32 0.35 1.01 -0.75 4.56 4.84 2h0bB1 TYR 407 HB2 -0.18 -0.09 0.02 -0.04 3.06 2.77 2h0bB1 TYR 407 HB3 -0.13 0.19 -0.01 -0.04 2.98 2.99 2h0bB1 TYR 407 HD2 -0.12 -0.05 -0.22 -0.04 7.15 6.72 2h0bB1 TYR 407 HE2 -0.06 -0.03 -0.04 -0.04 6.85 6.68 2h0bB1 THR 408 H -0.01 0.45 0.24 -0.55 8.28 8.41 2h0bB1 THR 408 HA 0.13 0.01 0.53 -0.75 4.39 4.31 2h0bB1 THR 408 HB 0.04 0.01 0.12 -0.04 4.32 4.44 2h0bB1 THR 408 HG23 0.07 0.02 -0.03 -0.04 1.22 1.23 2h0bB1 GLN 409 H 0.04 0.46 0.05 -0.55 8.47 8.47 2h0bB1 GLN 409 HA 0.01 0.06 0.34 -0.75 4.36 4.02 2h0bB1 GLN 409 HB2 -0.01 0.07 0.14 -0.04 2.15 2.31 2h0bB1 GLN 409 HB3 -0.01 -0.07 0.09 -0.04 2.02 2.00 2h0bB1 GLN 409 HG2 0.05 -0.00 -0.01 -0.04 2.40 2.39 2h0bB1 GLN 409 HG3 0.06 0.12 -0.20 -0.04 2.39 2.34 2h0bB1 GLN 409 HE21 0.03 -0.10 0.05 -0.04 6.97 6.91 2h0bB1 GLN 409 HE22 0.06 0.60 0.05 -0.04 7.69 8.36 2h0bB1 GLU 410 H -0.02 0.08 0.16 -0.55 8.60 8.28 2h0bB1 GLU 410 HA -0.03 -0.00 0.36 -0.75 4.29 3.87 2h0bB1 GLU 410 HB2 -0.09 0.09 0.01 -0.04 2.09 2.06 2h0bB1 GLU 410 HB3 -0.05 -0.04 0.18 -0.04 1.99 2.03 2h0bB1 GLU 410 HG2 -0.03 -0.02 0.08 -0.04 2.34 2.33 2h0bB1 GLU 410 HG3 -0.04 0.05 -0.08 -0.04 2.34 2.23 2h0bB1 ASP 411 H -0.03 0.03 0.23 -0.55 8.40 8.08 2h0bB1 ASP 411 HA 0.05 0.26 0.69 -0.75 4.63 4.88 2h0bB1 ASP 411 HB2 0.11 0.00 0.03 -0.04 2.71 2.80 2h0bB1 ASP 411 HB3 0.04 -0.00 -0.05 -0.04 2.70 2.65 2h0bB1 TYR 412 H 0.15 0.03 0.07 -0.55 8.29 8.00 2h0bB1 TYR 412 HA -0.00 0.02 0.39 -0.75 4.56 4.22 2h0bB1 TYR 412 HB2 -0.01 -0.15 -0.03 -0.04 3.06 2.83 2h0bB1 TYR 412 HB3 -0.01 0.21 -0.07 -0.04 2.98 3.07 2h0bB1 TYR 412 HD2 -0.01 0.01 -0.08 -0.04 7.15 7.03 2h0bB1 TYR 412 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 2h0bB1 THR 413 H 0.01 0.08 0.11 -0.55 8.28 7.94 2h0bB1 THR 413 HA 0.05 0.27 0.71 -0.75 4.39 4.67 2h0bB1 THR 413 HB 0.02 -0.02 0.16 -0.04 4.32 4.45 2h0bB1 THR 413 HG23 0.04 0.04 -0.09 -0.04 1.22 1.16 2h0bB1 LEU 415 HA 0.00 -0.10 0.26 -0.75 4.35 3.76 2h0bB1 LEU 415 HB2 0.02 0.02 -0.08 -0.04 1.64 1.55 2h0bB1 LEU 415 HB3 0.05 -0.04 0.08 -0.04 1.64 1.68 2h0bB1 LEU 415 HG -0.02 -0.01 -0.53 -0.04 1.64 1.04 2h0bB1 LEU 415 HD13 -0.05 0.00 -0.22 -0.04 0.93 0.61 2h0bB1 LEU 415 HD23 0.00 -0.02 -0.20 -0.04 0.89 0.64 2h0bB1 GLY 416 H 0.00 0.12 0.11 -0.55 8.43 8.11 2h0bB1 GLY 416 HA2 0.00 0.44 1.00 -0.51 4.01 4.94 2h0bB1 GLY 416 HA3 -0.00 -0.06 0.32 -0.51 4.01 3.76 2h0bB1 SER 417 H -0.01 0.66 0.18 -0.55 8.46 8.74 2h0bB1 SER 417 HA -0.03 -0.00 0.73 -0.75 4.49 4.44 2h0bB1 SER 417 HB2 -0.07 0.21 -0.27 -0.04 3.95 3.77 2h0bB1 SER 417 HB3 -0.08 0.01 -0.08 -0.04 3.93 3.74 2h0bB1 ASP 418 H -0.04 0.14 0.10 -0.55 8.40 8.05 2h0bB1 ASP 418 HA -0.06 0.30 0.78 -0.75 4.63 4.89 2h0bB1 ASP 418 HB2 -0.06 0.18 0.13 -0.04 2.71 2.92 2h0bB1 ASP 418 HB3 -0.03 -0.00 -0.05 -0.04 2.70 2.57 2h0bB1 ASP 419 H -0.09 0.02 -0.14 -0.55 8.40 7.64 2h0bB1 ASP 419 HA -0.29 0.15 0.47 -0.75 4.63 4.21 2h0bB1 ASP 419 HB2 -0.01 -0.05 0.11 -0.04 2.71 2.72 2h0bB1 ASP 419 HB3 -0.01 -0.05 0.26 -0.04 2.70 2.85 2h0bB1 PHE 420 H -0.01 0.21 0.21 -0.55 8.34 8.20 2h0bB1 PHE 420 HA -0.08 0.29 0.92 -0.75 4.62 4.99 2h0bB1 PHE 420 HB2 -0.78 -0.05 -0.04 -0.04 3.15 2.24 2h0bB1 PHE 420 HB3 -0.46 0.08 -0.10 -0.04 3.06 2.54 2h0bB1 PHE 420 HD2 -0.02 0.01 -0.23 -0.04 7.28 7.00 2h0bB1 PHE 420 HE2 0.04 0.01 -0.07 -0.04 7.38 7.32 2h0bB1 PHE 420 HZ 0.04 -0.00 -0.05 -0.04 7.32 7.26 2h0bB1 PHE 421 H 0.26 0.63 0.29 -0.55 8.34 8.97 2h0bB1 PHE 421 HA -0.04 0.24 1.01 -0.75 4.62 5.08 2h0bB1 PHE 421 HB2 0.07 0.00 0.10 -0.04 3.15 3.28 2h0bB1 PHE 421 HB3 0.09 -0.07 0.14 -0.04 3.06 3.19 2h0bB1 PHE 421 HD2 -0.08 0.05 -0.12 -0.04 7.28 7.08 2h0bB1 PHE 421 HE2 -0.58 0.00 -0.10 -0.04 7.38 6.67 2h0bB1 PHE 421 HZ -0.17 0.00 -0.08 -0.04 7.32 7.03 2h0bB1 TYR 422 H 0.11 0.80 0.34 -0.55 8.29 8.98 2h0bB1 TYR 422 HA 0.27 0.34 1.04 -0.75 4.56 5.46 2h0bB1 TYR 422 HB2 0.08 -0.07 0.16 -0.04 3.06 3.18 2h0bB1 TYR 422 HB3 0.01 0.35 0.09 -0.04 2.98 3.38 2h0bB1 TYR 422 HD2 0.13 0.12 -0.03 -0.04 7.15 7.32 2h0bB1 TYR 422 HE2 -0.04 -0.00 -0.07 -0.04 6.85 6.69 2h0bB1 VAL 423 H 0.36 0.66 0.39 -0.55 8.24 9.09 2h0bB1 VAL 423 HA 0.06 0.15 0.99 -0.75 4.13 4.58 2h0bB1 VAL 423 HB 0.31 -0.03 0.09 -0.04 2.12 2.45 2h0bB1 VAL 423 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.82 2h0bB1 VAL 423 HG23 0.24 0.00 -0.27 -0.04 0.95 0.88 2h0bB1 GLY 424 H -0.31 0.28 0.34 -0.55 8.43 8.19 2h0bB1 GLY 424 HA2 -0.73 0.10 0.43 -0.51 4.01 3.31 2h0bB1 GLY 424 HA3 -1.58 0.06 0.51 -0.51 4.01 2.49 2h0bB1 GLY 425 H -0.09 0.16 -0.38 -0.55 8.43 7.57 2h0bB1 GLY 425 HA2 -0.14 -0.05 0.26 -0.51 4.01 3.58 2h0bB1 GLY 425 HA3 -0.04 0.21 0.54 -0.51 4.01 4.21 2h0bB1 SER 426 H -0.45 0.29 0.07 -0.55 8.46 7.83 2h0bB1 SER 426 HA -1.63 0.19 0.42 -0.75 4.49 2.71 2h0bB1 SER 426 HB2 -1.46 0.05 -0.01 -0.04 3.95 2.49 2h0bB1 SER 426 HB3 -0.79 0.11 -0.42 -0.04 3.93 2.79 2h0bB1 PRO 427 HA -0.18 0.11 0.43 -0.51 4.44 4.29 2h0bB1 PRO 427 HB2 -0.19 0.02 -0.09 -0.04 2.28 1.99 2h0bB1 PRO 427 HB3 -0.11 0.04 0.04 -0.04 2.02 1.95 2h0bB1 PRO 427 HG2 -0.19 0.05 -0.00 -0.04 2.03 1.84 2h0bB1 PRO 427 HG3 -0.16 0.07 -0.01 -0.04 2.03 1.90 2h0bB1 PRO 427 HD2 -0.83 0.09 0.08 -0.04 3.68 2.98 2h0bB1 PRO 427 HD3 -1.00 0.17 0.07 -0.04 3.65 2.86 2h0bB1 SER 428 H -0.37 0.09 -0.48 -0.55 8.46 7.16 2h0bB1 SER 428 HA -0.16 0.12 0.39 -0.75 4.49 4.09 2h0bB1 SER 428 HB2 -0.11 0.18 -0.03 -0.04 3.95 3.95 2h0bB1 SER 428 HB3 -0.14 -0.01 -0.04 -0.04 3.93 3.70 2h0bB1 THR 429 H -0.19 0.27 -0.07 -0.55 8.28 7.75 2h0bB1 THR 429 HA -0.27 0.05 0.06 -0.75 4.39 3.48 2h0bB1 THR 429 HB -0.13 0.14 -0.28 -0.04 4.32 4.01 2h0bB1 THR 429 HG23 -0.13 0.11 -0.41 -0.04 1.22 0.75 2h0bB1 ALA 430 H -0.12 0.06 -0.17 -0.55 8.40 7.63 2h0bB1 ALA 430 HA -0.10 0.22 0.34 -0.75 4.34 4.05 2h0bB1 ALA 430 HB3 -0.08 -0.02 0.01 -0.04 1.41 1.28 2h0bB1 ASP 431 H -0.14 0.20 -0.35 -0.55 8.40 7.57 2h0bB1 ASP 431 HA -0.11 0.10 0.36 -0.75 4.63 4.23 2h0bB1 ASP 431 HB2 -0.12 0.13 0.01 -0.04 2.71 2.69 2h0bB1 ASP 431 HB3 -0.10 -0.04 0.06 -0.04 2.70 2.58 2h0bB1 LEU 432 H -0.23 0.32 -0.45 -0.55 8.37 7.47 2h0bB1 LEU 432 HA -0.31 0.06 0.52 -0.75 4.35 3.87 2h0bB1 LEU 432 HB2 -0.38 0.10 0.03 -0.04 1.64 1.34 2h0bB1 LEU 432 HB3 -1.01 0.08 -0.09 -0.04 1.64 0.58 2h0bB1 LEU 432 HG -0.37 -0.04 -0.17 -0.04 1.64 1.02 2h0bB1 LEU 432 HD13 -0.41 -0.01 -0.16 -0.04 0.93 0.32 2h0bB1 LEU 432 HD23 -0.40 -0.01 -0.10 -0.04 0.89 0.34 2h0bB1 PRO 433 HA -0.32 -0.02 0.39 -0.51 4.44 3.97 2h0bB1 PRO 433 HB2 -1.42 0.01 -0.21 -0.04 2.28 0.62 2h0bB1 PRO 433 HB3 -0.34 0.03 0.03 -0.04 2.02 1.70 2h0bB1 PRO 433 HG2 0.02 0.12 -0.04 -0.04 2.03 2.09 2h0bB1 PRO 433 HG3 -0.03 -0.15 0.01 -0.04 2.03 1.82 2h0bB1 PRO 433 HD2 -0.20 0.05 0.27 -0.04 3.68 3.76 2h0bB1 PRO 433 HD3 -0.14 0.11 0.23 -0.04 3.65 3.81 2h0bB1 GLY 434 H -0.26 0.10 0.07 -0.55 8.43 7.80 2h0bB1 GLY 434 HA2 -0.04 -0.05 0.22 -0.51 4.01 3.63 2h0bB1 GLY 434 HA3 -0.06 0.06 0.32 -0.51 4.01 3.81 2h0bB1 SER 435 H -0.16 0.59 -0.45 -0.55 8.46 7.88 2h0bB1 SER 435 HA -0.04 0.04 0.27 -0.75 4.49 4.00 2h0bB1 SER 435 HB2 -0.17 -0.06 -0.04 -0.04 3.95 3.64 2h0bB1 SER 435 HB3 -0.14 0.16 0.08 -0.04 3.93 3.99 2h0bB1 PRO 436 HA -0.04 0.15 0.63 -0.51 4.44 4.67 2h0bB1 PRO 436 HB2 -0.03 -0.06 0.00 -0.04 2.28 2.15 2h0bB1 PRO 436 HB3 -0.03 0.04 0.00 -0.04 2.02 1.99 2h0bB1 PRO 436 HG2 -0.03 -0.03 -0.16 -0.04 2.03 1.77 2h0bB1 PRO 436 HG3 -0.03 0.04 -0.09 -0.04 2.03 1.91 2h0bB1 PRO 436 HD2 -0.03 0.02 0.06 -0.04 3.68 3.69 2h0bB1 PRO 436 HD3 -0.02 0.31 0.11 -0.04 3.65 4.01 2h0bB1 VAL 437 H -0.06 0.20 -0.25 -0.55 8.24 7.58 2h0bB1 VAL 437 HA -0.04 0.19 0.87 -0.75 4.13 4.39 2h0bB1 VAL 437 HB -0.04 -0.16 -0.00 -0.04 2.12 1.87 2h0bB1 VAL 437 HG13 -0.03 0.04 -0.16 -0.04 0.97 0.78 2h0bB1 VAL 437 HG23 -0.05 0.00 -0.29 -0.04 0.95 0.57 2h0bB1 SER 438 H -0.05 0.14 0.07 -0.55 8.46 8.07 2h0bB1 SER 438 HA -0.08 0.19 0.64 -0.75 4.49 4.49 2h0bB1 SER 438 HB2 -0.06 -0.05 0.13 -0.04 3.95 3.93 2h0bB1 SER 438 HB3 -0.06 0.08 -0.04 -0.04 3.93 3.87 2h0bB1 ASN 439 H -0.05 0.06 -0.12 -0.55 8.53 7.88 2h0bB1 ASN 439 HA -0.04 0.14 0.61 -0.75 4.76 4.71 2h0bB1 ASN 439 HB2 -0.04 -0.14 -0.05 -0.04 2.88 2.61 2h0bB1 ASN 439 HB3 -0.04 0.35 -0.04 -0.04 2.79 3.02 2h0bB1 ASN 439 HD21 -0.03 0.00 -0.01 -0.04 7.03 6.95 2h0bB1 ASN 439 HD22 -0.04 -0.05 -0.04 -0.04 7.74 7.57 2h0bB1 ASN 440 H -0.03 0.19 0.24 -0.55 8.53 8.38 2h0bB1 ASN 440 HA -0.03 -0.01 0.70 -0.75 4.76 4.66 2h0bB1 ASN 440 HB2 0.04 0.14 0.10 -0.04 2.88 3.12 2h0bB1 ASN 440 HB3 0.05 0.33 0.29 -0.04 2.79 3.41 2h0bB1 ASN 440 HD21 0.01 0.00 0.03 -0.04 7.03 7.02 2h0bB1 ASN 440 HD22 0.06 0.32 0.12 -0.04 7.74 8.19 2h0bB1 PHE 441 H 0.08 0.64 0.13 -0.55 8.34 8.64 2h0bB1 PHE 441 HA -0.06 0.03 0.30 -0.75 4.62 4.14 2h0bB1 PHE 441 HB2 -0.23 0.36 0.06 -0.04 3.15 3.30 2h0bB1 PHE 441 HB3 -0.24 -0.01 0.04 -0.04 3.06 2.81 2h0bB1 PHE 441 HD2 -0.02 -0.00 -0.35 -0.04 7.28 6.86 2h0bB1 PHE 441 HE2 -0.03 -0.01 -0.20 -0.04 7.38 7.10 2h0bB1 PHE 441 HZ 0.13 -0.09 -0.19 -0.04 7.32 7.13 2h0bB1 GLY 443 HA2 -0.00 -0.10 0.36 -0.51 4.01 3.76 2h0bB1 GLY 443 HA3 -0.09 0.00 0.50 -0.51 4.01 3.91 2h0bB1 CYS 444 H 0.20 0.60 0.40 -0.55 8.50 9.15 2h0bB1 CYS 444 HA 0.40 0.32 1.19 -0.75 4.58 5.73 2h0bB1 CYS 444 HB2 -0.17 -0.08 0.06 -0.04 2.97 2.74 2h0bB1 CYS 444 HB3 0.42 -0.01 -0.06 -0.04 2.97 3.29 2h0bB1 LEU 445 H 0.53 0.64 0.41 -0.55 8.37 9.39 2h0bB1 LEU 445 HA 0.43 0.31 1.07 -0.75 4.35 5.40 2h0bB1 LEU 445 HB2 0.41 -0.04 0.10 -0.04 1.64 2.07 2h0bB1 LEU 445 HB3 0.14 -0.01 0.08 -0.04 1.64 1.81 2h0bB1 LEU 445 HG -0.06 0.00 -0.29 -0.04 1.64 1.25 2h0bB1 LEU 445 HD13 -0.64 0.01 -0.05 -0.04 0.93 0.21 2h0bB1 LEU 445 HD23 -0.54 0.03 -0.04 -0.04 0.89 0.30 2h0bB1 LYS 446 H 0.31 0.63 0.35 -0.55 8.42 9.16 2h0bB1 LYS 446 HA 0.18 0.32 0.96 -0.75 4.32 5.03 2h0bB1 LYS 446 HB2 -0.08 -0.03 -0.05 -0.04 1.87 1.66 2h0bB1 LYS 446 HB3 -0.06 -0.01 -0.18 -0.04 1.79 1.50 2h0bB1 LYS 446 HG2 -0.36 -0.03 -0.04 -0.04 1.46 0.99 2h0bB1 LYS 446 HG3 -0.25 0.01 -0.29 -0.04 1.46 0.89 2h0bB1 LYS 446 HD2 -0.62 -0.01 -0.12 -0.04 1.69 0.90 2h0bB1 LYS 446 HD3 -1.64 0.02 -0.16 -0.04 1.68 -0.14 2h0bB1 LYS 446 HE2 -2.07 -0.01 -0.14 -0.04 2.99 0.72 2h0bB1 LYS 446 HE3 -0.62 -0.01 -0.11 -0.04 2.99 2.21 2h0bB1 GLU 447 H 0.10 0.39 0.24 -0.55 8.60 8.79 2h0bB1 GLU 447 HA 0.08 -0.00 0.34 -0.75 4.29 3.96 2h0bB1 GLU 447 HB2 -0.01 0.06 0.00 -0.04 2.09 2.09 2h0bB1 GLU 447 HB3 0.01 0.04 0.12 -0.04 1.99 2.12 2h0bB1 GLU 447 HG2 -0.10 -0.07 -0.19 -0.04 2.34 1.94 2h0bB1 GLU 447 HG3 -0.07 0.07 -0.04 -0.04 2.34 2.26 2h0bB1 VAL 448 H 0.10 0.00 -0.16 -0.55 8.24 7.64 2h0bB1 VAL 448 HA 0.05 0.37 0.73 -0.75 4.13 4.53 2h0bB1 VAL 448 HB 0.10 -0.23 0.11 -0.04 2.12 2.06 2h0bB1 VAL 448 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 2h0bB1 VAL 448 HG23 0.12 0.01 -0.06 -0.04 0.95 0.98 2h0bB1 VAL 449 H 0.01 0.70 0.49 -0.55 8.24 8.88 2h0bB1 VAL 449 HA -0.08 0.15 1.10 -0.75 4.13 4.54 2h0bB1 VAL 449 HB -0.03 -0.02 0.13 -0.04 2.12 2.16 2h0bB1 VAL 449 HG13 -0.07 -0.02 -0.23 -0.04 0.97 0.61 2h0bB1 VAL 449 HG23 -0.03 0.02 -0.25 -0.04 0.95 0.65 2h0bB1 TYR 450 H -0.08 0.61 0.38 -0.55 8.29 8.65 2h0bB1 TYR 450 HA -0.06 0.30 1.04 -0.75 4.56 5.09 2h0bB1 TYR 450 HB2 -0.26 0.02 0.09 -0.04 3.06 2.87 2h0bB1 TYR 450 HB3 -0.45 -0.06 0.18 -0.04 2.98 2.61 2h0bB1 TYR 450 HD2 0.06 -0.05 -0.12 -0.04 7.15 7.00 2h0bB1 TYR 450 HE2 0.08 -0.02 -0.14 -0.04 6.85 6.74 2h0bB1 LYS 451 H -0.55 0.72 0.39 -0.55 8.42 8.43 2h0bB1 LYS 451 HA -0.33 0.23 0.92 -0.75 4.32 4.39 2h0bB1 LYS 451 HB2 -0.15 0.14 0.20 -0.04 1.87 2.02 2h0bB1 LYS 451 HB3 -0.15 -0.10 0.07 -0.04 1.79 1.58 2h0bB1 LYS 451 HG2 -0.15 -0.00 -0.05 -0.04 1.46 1.22 2h0bB1 LYS 451 HG3 -0.17 -0.05 0.03 -0.04 1.46 1.23 2h0bB1 LYS 451 HD2 -0.09 0.05 -0.07 -0.04 1.69 1.54 2h0bB1 LYS 451 HD3 -0.08 -0.03 -0.06 -0.04 1.68 1.46 2h0bB1 LYS 451 HE2 -0.07 -0.01 -0.08 -0.04 2.99 2.79 2h0bB1 LYS 451 HE3 -0.07 -0.01 -0.07 -0.04 2.99 2.80 2h0bB1 ASN 452 H -0.17 0.60 0.38 -0.55 8.53 8.79 2h0bB1 ASN 452 HA -0.15 0.21 0.67 -0.75 4.76 4.74 2h0bB1 ASN 452 HB2 -0.01 -0.00 0.39 -0.04 2.88 3.21 2h0bB1 ASN 452 HB3 -0.08 0.09 0.13 -0.04 2.79 2.89 2h0bB1 ASN 452 HD21 0.19 0.03 -0.03 -0.04 7.03 7.19 2h0bB1 ASN 452 HD22 0.30 0.07 -0.05 -0.04 7.74 8.02 2h0bB1 ASN 453 H -0.02 0.20 0.23 -0.55 8.53 8.40 2h0bB1 ASN 453 HA -0.03 0.12 0.42 -0.75 4.76 4.52 2h0bB1 ASN 453 HB2 -0.01 -0.02 0.17 -0.04 2.88 2.98 2h0bB1 ASN 453 HB3 -0.01 0.03 0.09 -0.04 2.79 2.86 2h0bB1 ASN 453 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.01 2h0bB1 ASN 453 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.70 2h0bB1 ASP 454 H 0.00 -0.07 -0.33 -0.55 8.40 7.45 2h0bB1 ASP 454 HA 0.00 0.24 0.88 -0.75 4.63 4.99 2h0bB1 ASP 454 HB2 0.03 -0.02 0.05 -0.04 2.71 2.73 2h0bB1 ASP 454 HB3 0.02 0.04 0.05 -0.04 2.70 2.77 2h0bB1 VAL 455 H -0.00 0.08 -0.02 -0.55 8.24 7.75 2h0bB1 VAL 455 HA 0.00 0.15 0.72 -0.75 4.13 4.25 2h0bB1 VAL 455 HB 0.06 0.04 -0.35 -0.04 2.12 1.82 2h0bB1 VAL 455 HG13 0.14 -0.01 -0.17 -0.04 0.97 0.89 2h0bB1 VAL 455 HG23 0.03 0.03 -0.06 -0.04 0.95 0.91 2h0bB1 ARG 456 H -0.03 0.25 0.10 -0.55 8.46 8.23 2h0bB1 ARG 456 HA -0.09 0.20 0.90 -0.75 4.34 4.60 2h0bB1 ARG 456 HB2 -0.06 0.04 0.02 -0.04 1.90 1.86 2h0bB1 ARG 456 HB3 -0.05 -0.02 0.17 -0.04 1.80 1.86 2h0bB1 ARG 456 HG2 -0.07 -0.06 -0.22 -0.04 1.67 1.27 2h0bB1 ARG 456 HG3 -0.08 0.03 -0.06 -0.04 1.67 1.52 2h0bB1 ARG 456 HD2 -0.05 -0.00 -0.07 -0.04 3.22 3.06 2h0bB1 ARG 456 HD3 -0.05 0.02 -0.04 -0.04 3.22 3.11 2h0bB1 LEU 457 H -0.06 1.03 0.28 -0.55 8.37 9.07 2h0bB1 LEU 457 HA -0.18 0.14 0.82 -0.75 4.35 4.37 2h0bB1 LEU 457 HB2 -0.15 0.00 0.27 -0.04 1.64 1.71 2h0bB1 LEU 457 HB3 -0.43 -0.03 0.00 -0.04 1.64 1.15 2h0bB1 LEU 457 HG 0.00 -0.02 -0.14 -0.04 1.64 1.44 2h0bB1 LEU 457 HD13 -0.22 0.01 -0.07 -0.04 0.93 0.62 2h0bB1 LEU 457 HD23 -0.30 0.03 -0.09 -0.04 0.89 0.49 2h0bB1 GLU 458 H -0.15 0.29 0.04 -0.55 8.60 8.23 2h0bB1 GLU 458 HA -0.11 0.18 0.79 -0.75 4.29 4.40 2h0bB1 GLU 458 HB2 -0.14 0.03 0.20 -0.04 2.09 2.14 2h0bB1 GLU 458 HB3 -0.15 -0.08 0.13 -0.04 1.99 1.85 2h0bB1 GLU 458 HG2 -0.07 0.04 -0.06 -0.04 2.34 2.20 2h0bB1 GLU 458 HG3 -0.09 0.01 -0.19 -0.04 2.34 2.03 2h0bB1 LEU 459 H -0.14 0.45 0.08 -0.55 8.37 8.22 2h0bB1 LEU 459 HA -0.16 0.05 0.15 -0.75 4.35 3.64 2h0bB1 LEU 459 HB2 -0.06 0.03 -0.00 -0.04 1.64 1.56 2h0bB1 LEU 459 HB3 0.04 0.04 -0.10 -0.04 1.64 1.57 2h0bB1 LEU 459 HG -0.37 0.03 -0.11 -0.04 1.64 1.15 2h0bB1 LEU 459 HD13 -0.65 0.01 -0.14 -0.04 0.93 0.11 2h0bB1 LEU 459 HD23 -0.37 0.01 -0.11 -0.04 0.89 0.38 2h0bB1 SER 460 H 0.02 0.35 0.04 -0.55 8.46 8.33 2h0bB1 SER 460 HA 0.15 0.13 0.48 -0.75 4.49 4.49 2h0bB1 SER 460 HB2 0.09 -0.05 0.14 -0.04 3.95 4.09 2h0bB1 SER 460 HB3 0.20 0.21 0.07 -0.04 3.93 4.37 2h0bB1 ARG 461 H -0.19 0.12 -0.30 -0.55 8.46 7.54 2h0bB1 ARG 461 HA -0.88 0.07 0.48 -0.75 4.34 3.26 2h0bB1 ARG 461 HB2 -0.80 -0.04 0.06 -0.04 1.90 1.08 2h0bB1 ARG 461 HB3 -0.36 0.10 0.11 -0.04 1.80 1.61 2h0bB1 ARG 461 HG2 -0.42 0.02 -0.18 -0.04 1.67 1.04 2h0bB1 ARG 461 HG3 -1.28 0.01 0.01 -0.04 1.67 0.37 2h0bB1 ARG 461 HD2 -0.18 0.02 -0.03 -0.04 3.22 2.99 2h0bB1 ARG 461 HD3 -0.26 -0.00 -0.01 -0.04 3.22 2.90 2h0bB1 LEU 462 H -0.19 0.62 -0.02 -0.55 8.37 8.23 2h0bB1 LEU 462 HA -0.11 0.07 0.33 -0.75 4.35 3.88 2h0bB1 LEU 462 HB2 -0.10 0.08 0.01 -0.04 1.64 1.59 2h0bB1 LEU 462 HB3 -0.01 -0.02 -0.12 -0.04 1.64 1.45 2h0bB1 LEU 462 HG -0.14 0.12 0.02 -0.04 1.64 1.60 2h0bB1 LEU 462 HD13 -0.20 -0.03 -0.14 -0.04 0.93 0.52 2h0bB1 LEU 462 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 2h0bB1 ALA 463 H -0.18 0.37 -0.41 -0.55 8.40 7.63 2h0bB1 ALA 463 HA -0.32 0.05 0.37 -0.75 4.34 3.69 2h0bB1 ALA 463 HB3 -0.87 0.01 0.04 -0.04 1.41 0.55 2h0bB1 LYS 464 H -0.12 0.33 -0.21 -0.55 8.42 7.86 2h0bB1 LYS 464 HA -0.03 0.06 0.49 -0.75 4.32 4.08 2h0bB1 LYS 464 HB2 0.12 -0.04 0.08 -0.04 1.87 1.98 2h0bB1 LYS 464 HB3 0.11 0.04 0.21 -0.04 1.79 2.11 2h0bB1 LYS 464 HG2 0.29 -0.05 0.02 -0.04 1.46 1.68 2h0bB1 LYS 464 HG3 0.14 0.03 -0.19 -0.04 1.46 1.40 2h0bB1 LYS 464 HD2 0.04 0.04 0.10 -0.04 1.69 1.82 2h0bB1 LYS 464 HD3 0.07 -0.00 0.06 -0.04 1.68 1.76 2h0bB1 LYS 464 HE2 0.04 -0.02 0.04 -0.04 2.99 3.00 2h0bB1 LYS 464 HE3 0.06 -0.00 -0.01 -0.04 2.99 3.00 2h0bB1 GLN 465 H -0.10 0.70 0.07 -0.55 8.47 8.60 2h0bB1 GLN 465 HA -0.01 0.04 0.54 -0.75 4.36 4.18 2h0bB1 GLN 465 HB2 -0.09 0.04 0.04 -0.04 2.15 2.10 2h0bB1 GLN 465 HB3 -0.03 -0.04 0.07 -0.04 2.02 1.98 2h0bB1 GLN 465 HG2 0.04 -0.02 -0.01 -0.04 2.40 2.37 2h0bB1 GLN 465 HG3 -0.08 0.02 0.05 -0.04 2.39 2.34 2h0bB1 GLN 465 HE21 0.05 -0.03 -0.02 -0.04 6.97 6.93 2h0bB1 GLN 465 HE22 0.14 0.00 -0.02 -0.04 7.69 7.77 2h0bB1 GLY 466 H -0.08 0.37 -0.31 -0.55 8.43 7.87 2h0bB1 GLY 466 HA2 -0.05 0.03 0.36 -0.51 4.01 3.84 2h0bB1 GLY 466 HA3 -0.03 0.08 0.62 -0.51 4.01 4.17 2h0bB1 ASP 467 H -0.02 0.32 0.17 -0.55 8.40 8.33 2h0bB1 ASP 467 HA 0.00 0.13 0.63 -0.75 4.63 4.64 2h0bB1 ASP 467 HB2 0.03 0.12 -0.23 -0.04 2.71 2.58 2h0bB1 ASP 467 HB3 0.08 -0.03 -0.04 -0.04 2.70 2.67 2h0bB1 PRO 468 HA -0.01 0.11 0.49 -0.51 4.44 4.52 2h0bB1 PRO 468 HB2 -0.02 0.03 0.00 -0.04 2.28 2.26 2h0bB1 PRO 468 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 2h0bB1 PRO 468 HG2 -0.00 0.01 0.10 -0.04 2.03 2.09 2h0bB1 PRO 468 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 2h0bB1 PRO 468 HD2 0.01 0.11 0.25 -0.04 3.68 4.02 2h0bB1 PRO 468 HD3 -0.00 0.17 0.14 -0.04 3.65 3.92 2h0bB1 LYS 469 H -0.03 0.04 -0.33 -0.55 8.42 7.55 2h0bB1 LYS 469 HA -0.12 0.18 0.64 -0.75 4.32 4.27 2h0bB1 LYS 469 HB2 -0.33 -0.00 0.08 -0.04 1.87 1.58 2h0bB1 LYS 469 HB3 -0.71 0.04 0.18 -0.04 1.79 1.27 2h0bB1 LYS 469 HG2 -0.16 0.00 -0.01 -0.04 1.46 1.26 2h0bB1 LYS 469 HG3 -0.08 -0.07 -0.06 -0.04 1.46 1.20 2h0bB1 LYS 469 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2h0bB1 LYS 469 HD3 -0.24 0.16 0.06 -0.04 1.68 1.61 2h0bB1 LYS 469 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 2h0bB1 LYS 469 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 2h0bB1 LYS 471 HA -0.06 -0.08 0.33 -0.75 4.32 3.75 2h0bB1 LYS 471 HB2 0.08 -0.01 0.07 -0.04 1.87 1.97 2h0bB1 LYS 471 HB3 -0.32 -0.00 -0.08 -0.04 1.79 1.34 2h0bB1 LYS 471 HG2 0.02 0.03 -0.22 -0.04 1.46 1.26 2h0bB1 LYS 471 HG3 0.08 -0.05 -0.07 -0.04 1.46 1.38 2h0bB1 LYS 471 HD2 -0.07 -0.02 0.00 -0.04 1.69 1.56 2h0bB1 LYS 471 HD3 -0.05 -0.00 0.05 -0.04 1.68 1.64 2h0bB1 LYS 471 HE2 0.03 -0.04 0.01 -0.04 2.99 2.95 2h0bB1 LYS 471 HE3 -0.00 -0.04 0.03 -0.04 2.99 2.93 2h0bB1 ILE 472 H -0.12 0.13 0.17 -0.55 8.25 7.88 2h0bB1 ILE 472 HA 0.19 0.19 1.03 -0.75 4.18 4.84 2h0bB1 ILE 472 HB -0.02 -0.04 0.15 -0.04 1.89 1.94 2h0bB1 ILE 472 HG12 -0.11 -0.03 -0.02 -0.04 1.49 1.29 2h0bB1 ILE 472 HG13 -0.10 -0.04 -0.07 -0.04 1.21 0.95 2h0bB1 ILE 472 HG23 0.22 -0.01 -0.13 -0.04 0.93 0.97 2h0bB1 ILE 472 HD13 -0.10 0.05 0.03 -0.04 0.88 0.82 2h0bB1 HIS 473 H -0.08 0.79 0.36 -0.55 8.41 8.93 2h0bB1 HIS 473 HA -0.12 0.14 0.92 -0.75 4.63 4.81 2h0bB1 HIS 473 HB2 -1.33 -0.01 0.04 -0.04 3.26 1.93 2h0bB1 HIS 473 HB3 -0.34 -0.02 -0.04 -0.04 3.20 2.75 2h0bB1 HIS 473 HD2 -0.09 0.09 -0.20 -0.04 6.97 6.73 2h0bB1 HIS 473 HE1 0.00 -0.03 -0.07 -0.04 7.75 7.61 2h0bB1 GLY 474 H 0.00 0.27 0.18 -0.55 8.43 8.33 2h0bB1 GLY 474 HA2 0.03 0.28 0.78 -0.51 4.01 4.59 2h0bB1 GLY 474 HA3 0.02 0.01 0.33 -0.51 4.01 3.86 2h0bB1 VAL 475 H 0.06 0.43 0.13 -0.55 8.24 8.31 2h0bB1 VAL 475 HA 0.04 0.13 0.47 -0.75 4.13 4.01 2h0bB1 VAL 475 HB 0.04 -0.02 0.12 -0.04 2.12 2.22 2h0bB1 VAL 475 HG13 0.02 -0.00 0.06 -0.04 0.97 1.01 2h0bB1 VAL 475 HG23 0.05 0.04 0.06 -0.04 0.95 1.07