============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 7 0.840 -0.505 7.175 18.366 -99.200 -91.000 TRP 9 1.040 1.237 6.650 12.475 -99.200 -91.000 TRP6 9 1.020 2.191 8.409 11.206 -99.200 -91.000 PHE 14 1.000 7.379 2.702 5.285 -99.200 -91.000 HIS 17 0.900 2.359 3.522 2.784 -99.200 -91.000 HIS 30 0.900 -1.973 14.576 7.657 -99.200 -91.000 PHE 34 1.000 -0.343 11.356 18.745 -99.200 -91.000 TYR 35 0.840 -7.507 13.708 23.057 -99.200 -91.000 TYR 41 0.840 -1.211 20.756 25.443 -99.200 -91.000 HIS 48 0.900 5.092 15.487 3.735 -99.200 -91.000 TYR 60 0.840 17.142 13.102 3.979 -99.200 -91.000 PHE 64 1.000 7.175 18.372 8.364 -99.200 -91.000 HIS 66 0.900 0.703 19.701 10.971 -99.200 -91.000 TYR 72 0.840 -9.275 15.043 27.832 -99.200 -91.000 HIS 75 0.900 -10.368 21.229 32.921 -99.200 -91.000 TRP 78 1.040 -4.375 25.847 24.843 -99.200 -91.000 TRP6 78 1.020 -3.755 24.305 23.157 -99.200 -91.000 PHE 80 1.000 3.542 21.074 23.920 -99.200 -91.000 HIS 100 0.900 17.459 8.733 11.872 -99.200 -91.000 PHE 113 1.000 5.342 23.835 18.962 -99.200 -91.000 PHE 125 1.000 9.156 23.276 15.673 -99.200 -91.000 TYR 127 0.840 13.523 17.307 13.594 -99.200 -91.000 PHE 130 1.000 12.656 11.712 12.308 -99.200 -91.000 HIS 132 0.900 18.508 9.190 1.586 -99.200 -91.000 PHE 141 1.000 15.899 1.936 11.404 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lb5A1 GLN 347 HA 0.01 -0.13 0.22 -0.75 4.36 3.71 1lb5A1 GLN 348 H 0.01 0.02 0.10 -0.55 8.47 8.06 1lb5A1 GLN 348 HA 0.02 0.03 0.44 -0.75 4.36 4.09 1lb5A1 GLN 348 HB2 0.02 0.07 -0.01 -0.04 2.15 2.19 1lb5A1 GLN 348 HB3 0.03 -0.10 0.14 -0.04 2.02 2.05 1lb5A1 GLN 348 HG2 0.02 -0.02 0.11 -0.04 2.40 2.46 1lb5A1 GLN 348 HG3 0.02 0.02 0.04 -0.04 2.39 2.43 1lb5A1 GLN 348 HE21 0.02 -0.00 -0.00 -0.04 6.97 6.94 1lb5A1 GLN 348 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 1lb5A1 CYS 349 H 0.03 -0.09 0.24 -0.55 8.50 8.13 1lb5A1 CYS 349 HA 0.02 0.26 0.91 -0.75 4.58 5.01 1lb5A1 CYS 349 HB2 0.01 0.11 -0.06 -0.04 2.97 3.00 1lb5A1 CYS 349 HB3 0.02 -0.08 0.08 -0.04 2.97 2.95 1lb5A1 ASN 350 H 0.04 -0.14 0.18 -0.55 8.53 8.07 1lb5A1 ASN 350 HA 0.07 0.13 0.69 -0.75 4.76 4.90 1lb5A1 ASN 350 HB2 0.06 -0.08 0.06 -0.04 2.88 2.87 1lb5A1 ASN 350 HB3 0.08 0.17 -0.01 -0.04 2.79 2.99 1lb5A1 ASN 350 HD21 0.04 -0.02 -0.02 -0.04 7.03 7.00 1lb5A1 ASN 350 HD22 0.05 0.01 -0.06 -0.04 7.74 7.70 1lb5A1 GLY 351 H 0.11 0.23 0.39 -0.55 8.43 8.62 1lb5A1 GLY 351 HA2 0.10 0.07 0.73 -0.51 4.01 4.40 1lb5A1 GLY 351 HA3 0.14 0.19 0.43 -0.51 4.01 4.26 1lb5A1 ILE 352 H 0.10 0.22 0.18 -0.55 8.25 8.20 1lb5A1 ILE 352 HA 0.10 0.32 1.14 -0.75 4.18 4.99 1lb5A1 ILE 352 HB 0.05 -0.01 0.06 -0.04 1.89 1.94 1lb5A1 ILE 352 HG12 0.07 -0.04 -0.14 -0.04 1.49 1.33 1lb5A1 ILE 352 HG13 0.07 -0.03 -0.72 -0.04 1.21 0.49 1lb5A1 ILE 352 HG23 0.03 -0.02 -0.27 -0.04 0.93 0.64 1lb5A1 ILE 352 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.78 1lb5A1 TYR 353 H 0.07 0.62 0.31 -0.55 8.29 8.74 1lb5A1 TYR 353 HA -0.11 0.17 0.95 -0.75 4.56 4.81 1lb5A1 TYR 353 HB2 -0.52 0.05 -0.08 -0.04 3.06 2.46 1lb5A1 TYR 353 HB3 -0.81 -0.03 0.08 -0.04 2.98 2.18 1lb5A1 TYR 353 HD2 -0.42 -0.02 -0.10 -0.04 7.15 6.57 1lb5A1 TYR 353 HE2 -0.15 -0.05 -0.04 -0.04 6.85 6.57 1lb5A1 ILE 354 H -0.65 0.23 0.14 -0.55 8.25 7.42 1lb5A1 ILE 354 HA -0.16 0.17 0.89 -0.75 4.18 4.33 1lb5A1 ILE 354 HB -0.22 -0.01 0.14 -0.04 1.89 1.76 1lb5A1 ILE 354 HG12 -0.11 -0.02 -0.20 -0.04 1.49 1.12 1lb5A1 ILE 354 HG13 -0.07 0.02 -0.06 -0.04 1.21 1.05 1lb5A1 ILE 354 HG23 -0.08 -0.01 -0.21 -0.04 0.93 0.59 1lb5A1 ILE 354 HD13 -0.04 0.02 -0.15 -0.04 0.88 0.67 1lb5A1 TRP 355 H 0.06 0.87 0.27 -0.55 7.97 8.62 1lb5A1 TRP 355 HA -0.20 0.12 0.87 -0.75 4.62 4.65 1lb5A1 TRP 355 HB2 0.15 -0.00 0.01 -0.04 3.23 3.35 1lb5A1 TRP 355 HB3 0.00 0.01 0.24 -0.04 3.23 3.45 1lb5A1 TRP 355 HD1 0.10 0.01 -0.01 -0.04 7.22 7.28 1lb5A1 TRP 355 HE1 0.10 0.06 -0.08 -0.04 10.20 10.24 1lb5A1 TRP 355 HE3 0.05 0.01 -0.08 -0.04 7.59 7.53 1lb5A1 TRP 355 HZ2 0.04 0.06 -0.56 -0.04 7.44 6.95 1lb5A1 TRP 355 HZ3 0.02 -0.02 -0.21 -0.04 7.13 6.88 1lb5A1 TRP 355 HH2 -0.01 0.13 -0.20 -0.04 7.19 7.06 1lb5A1 LYS 356 H 0.19 0.22 0.16 -0.55 8.42 8.43 1lb5A1 LYS 356 HA -0.10 0.21 0.81 -0.75 4.32 4.48 1lb5A1 LYS 356 HB2 0.06 -0.01 0.19 -0.04 1.87 2.07 1lb5A1 LYS 356 HB3 -0.00 -0.01 -0.03 -0.04 1.79 1.70 1lb5A1 LYS 356 HG2 -0.03 0.02 -0.12 -0.04 1.46 1.28 1lb5A1 LYS 356 HG3 -0.02 0.04 -0.09 -0.04 1.46 1.35 1lb5A1 LYS 356 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 1lb5A1 LYS 356 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.59 1lb5A1 LYS 356 HE2 -0.02 0.00 -0.07 -0.04 2.99 2.86 1lb5A1 LYS 356 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 1lb5A1 ILE 357 H -0.26 0.74 0.32 -0.55 8.25 8.50 1lb5A1 ILE 357 HA -0.11 0.15 0.91 -0.75 4.18 4.38 1lb5A1 ILE 357 HB -0.26 -0.08 0.24 -0.04 1.89 1.75 1lb5A1 ILE 357 HG12 -1.42 0.03 -0.18 -0.04 1.49 -0.11 1lb5A1 ILE 357 HG13 -1.23 0.08 -0.20 -0.04 1.21 -0.18 1lb5A1 ILE 357 HG23 -0.01 0.02 -0.08 -0.04 0.93 0.81 1lb5A1 ILE 357 HD13 -1.27 -0.01 -0.10 -0.04 0.88 -0.55 1lb5A1 GLY 358 H 0.08 0.20 0.08 -0.55 8.43 8.24 1lb5A1 GLY 358 HA2 0.07 0.21 0.74 -0.51 4.01 4.52 1lb5A1 GLY 358 HA3 0.06 0.03 0.36 -0.51 4.01 3.95 1lb5A1 ASN 359 H 0.04 0.21 0.24 -0.55 8.53 8.47 1lb5A1 ASN 359 HA -0.03 -0.01 0.40 -0.75 4.76 4.37 1lb5A1 ASN 359 HB2 -0.10 0.20 -0.03 -0.04 2.88 2.91 1lb5A1 ASN 359 HB3 -0.18 -0.07 0.22 -0.04 2.79 2.72 1lb5A1 ASN 359 HD21 -0.01 0.04 0.03 -0.04 7.03 7.04 1lb5A1 ASN 359 HD22 -0.05 -0.03 0.06 -0.04 7.74 7.68 1lb5A1 PHE 360 H 0.20 0.52 -0.27 -0.55 8.34 8.24 1lb5A1 PHE 360 HA 0.25 0.12 0.28 -0.75 4.62 4.51 1lb5A1 PHE 360 HB2 0.01 0.20 -0.09 -0.04 3.15 3.23 1lb5A1 PHE 360 HB3 0.01 -0.08 -0.18 -0.04 3.06 2.76 1lb5A1 PHE 360 HD2 -0.00 0.05 -0.13 -0.04 7.28 7.16 1lb5A1 PHE 360 HE2 -0.11 0.02 -0.08 -0.04 7.38 7.17 1lb5A1 PHE 360 HZ -0.08 0.03 -0.09 -0.04 7.32 7.14 1lb5A1 GLY 361 H 0.06 0.11 -0.19 -0.55 8.43 7.86 1lb5A1 GLY 361 HA2 0.02 0.08 0.32 -0.51 4.01 3.92 1lb5A1 GLY 361 HA3 -0.00 0.06 0.24 -0.51 4.01 3.79 1lb5A1 MET 362 H -0.17 0.23 -0.42 -0.55 8.47 7.56 1lb5A1 MET 362 HA -0.11 0.05 0.45 -0.75 4.52 4.15 1lb5A1 MET 362 HB2 -0.16 -0.08 0.09 -0.04 2.15 1.97 1lb5A1 MET 362 HB3 -0.40 0.25 0.15 -0.04 2.03 1.99 1lb5A1 MET 362 HG2 -0.16 0.00 -0.16 -0.04 2.63 2.27 1lb5A1 MET 362 HG3 -0.10 -0.02 0.03 -0.04 2.56 2.42 1lb5A1 MET 362 HE3 -0.07 -0.01 0.02 -0.04 2.10 1.99 1lb5A1 HIS 363 H -0.50 0.34 -0.06 -0.55 8.41 7.65 1lb5A1 HIS 363 HA -0.16 0.05 0.41 -0.75 4.63 4.17 1lb5A1 HIS 363 HB2 -0.80 0.09 0.12 -0.04 3.26 2.63 1lb5A1 HIS 363 HB3 -0.38 -0.03 -0.01 -0.04 3.20 2.74 1lb5A1 HIS 363 HD2 -0.10 -0.01 -0.02 -0.04 6.97 6.79 1lb5A1 HIS 363 HE1 -0.00 0.09 -0.07 -0.04 7.75 7.73 1lb5A1 LEU 364 H -0.24 0.57 -0.17 -0.55 8.37 7.98 1lb5A1 LEU 364 HA -0.11 0.02 0.38 -0.75 4.35 3.88 1lb5A1 LEU 364 HB2 -0.06 0.09 0.10 -0.04 1.64 1.73 1lb5A1 LEU 364 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.51 1lb5A1 LEU 364 HG -0.22 0.04 -0.04 -0.04 1.64 1.38 1lb5A1 LEU 364 HD13 0.17 -0.02 -0.09 -0.04 0.93 0.94 1lb5A1 LEU 364 HD23 0.05 -0.00 -0.03 -0.04 0.89 0.87 1lb5A1 LYS 365 H -0.08 0.42 -0.26 -0.55 8.42 7.95 1lb5A1 LYS 365 HA -0.03 0.00 0.40 -0.75 4.32 3.94 1lb5A1 LYS 365 HB2 -0.04 0.01 0.13 -0.04 1.87 1.93 1lb5A1 LYS 365 HB3 -0.06 0.14 0.18 -0.04 1.79 2.01 1lb5A1 LYS 365 HG2 -0.03 0.01 -0.21 -0.04 1.46 1.19 1lb5A1 LYS 365 HG3 -0.02 -0.04 0.01 -0.04 1.46 1.37 1lb5A1 LYS 365 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 1lb5A1 LYS 365 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 1lb5A1 LYS 365 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1lb5A1 LYS 365 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.89 1lb5A1 CYS 366 H -0.05 0.53 -0.14 -0.55 8.50 8.29 1lb5A1 CYS 366 HA -0.02 -0.00 0.39 -0.75 4.58 4.19 1lb5A1 CYS 366 HB2 -0.02 0.13 0.17 -0.04 2.97 3.20 1lb5A1 CYS 366 HB3 -0.01 0.06 -0.08 -0.04 2.97 2.90 1lb5A1 GLN 367 H -0.04 0.52 -0.12 -0.55 8.47 8.28 1lb5A1 GLN 367 HA -0.01 0.13 0.39 -0.75 4.36 4.11 1lb5A1 GLN 367 HB2 -0.05 0.04 0.11 -0.04 2.15 2.22 1lb5A1 GLN 367 HB3 -0.04 0.07 0.11 -0.04 2.02 2.12 1lb5A1 GLN 367 HG2 -0.01 0.04 -0.12 -0.04 2.40 2.27 1lb5A1 GLN 367 HG3 -0.03 -0.08 -0.10 -0.04 2.39 2.14 1lb5A1 GLN 367 HE21 -0.02 -0.11 -0.07 -0.04 6.97 6.73 1lb5A1 GLN 367 HE22 -0.02 0.51 -0.02 -0.04 7.69 8.12 1lb5A1 GLU 368 H -0.02 0.53 -0.23 -0.55 8.60 8.33 1lb5A1 GLU 368 HA -0.01 -0.01 0.48 -0.75 4.29 4.00 1lb5A1 GLU 368 HB2 -0.01 0.14 0.14 -0.04 2.09 2.32 1lb5A1 GLU 368 HB3 -0.01 -0.07 0.09 -0.04 1.99 1.96 1lb5A1 GLU 368 HG2 -0.00 -0.07 0.04 -0.04 2.34 2.27 1lb5A1 GLU 368 HG3 -0.01 0.07 0.06 -0.04 2.34 2.41 1lb5A1 GLU 369 H -0.01 0.44 -0.49 -0.55 8.60 7.99 1lb5A1 GLU 369 HA -0.00 0.10 0.80 -0.75 4.29 4.43 1lb5A1 GLU 369 HB2 -0.01 0.05 0.11 -0.04 2.09 2.20 1lb5A1 GLU 369 HB3 -0.01 -0.08 0.16 -0.04 1.99 2.03 1lb5A1 GLU 369 HG2 -0.01 -0.05 -0.08 -0.04 2.34 2.16 1lb5A1 GLU 369 HG3 -0.01 0.49 0.02 -0.04 2.34 2.80 1lb5A1 GLU 370 H -0.00 0.37 -0.38 -0.55 8.60 8.04 1lb5A1 GLU 370 HA 0.01 0.00 0.35 -0.75 4.29 3.89 1lb5A1 GLU 370 HB2 0.00 0.18 0.08 -0.04 2.09 2.32 1lb5A1 GLU 370 HB3 0.01 -0.12 0.19 -0.04 1.99 2.03 1lb5A1 GLU 370 HG2 0.01 -0.05 0.00 -0.04 2.34 2.25 1lb5A1 GLU 370 HG3 0.00 0.04 -0.36 -0.04 2.34 1.98 1lb5A1 LYS 371 H -0.00 0.57 -0.09 -0.55 8.42 8.35 1lb5A1 LYS 371 HA 0.01 0.15 0.85 -0.75 4.32 4.56 1lb5A1 LYS 371 HB2 -0.00 -0.01 0.03 -0.04 1.87 1.84 1lb5A1 LYS 371 HB3 0.00 0.02 -0.04 -0.04 1.79 1.73 1lb5A1 LYS 371 HG2 -0.00 0.14 -0.21 -0.04 1.46 1.34 1lb5A1 LYS 371 HG3 -0.00 -0.08 -0.02 -0.04 1.46 1.31 1lb5A1 LYS 371 HD2 0.00 -0.04 0.04 -0.04 1.69 1.65 1lb5A1 LYS 371 HD3 0.00 0.11 0.05 -0.04 1.68 1.80 1lb5A1 LYS 371 HE2 0.00 -0.06 -0.00 -0.04 2.99 2.89 1lb5A1 LYS 371 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 1lb5A1 PRO 372 HA 0.02 0.07 0.48 -0.51 4.44 4.50 1lb5A1 PRO 372 HB2 0.02 0.01 -0.07 -0.04 2.28 2.20 1lb5A1 PRO 372 HB3 0.03 -0.02 0.07 -0.04 2.02 2.06 1lb5A1 PRO 372 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1lb5A1 PRO 372 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 1lb5A1 PRO 372 HD2 0.01 0.10 0.25 -0.04 3.68 4.00 1lb5A1 PRO 372 HD3 0.01 0.16 0.11 -0.04 3.65 3.90 1lb5A1 VAL 373 H 0.01 0.26 0.17 -0.55 8.24 8.13 1lb5A1 VAL 373 HA -0.02 0.17 0.84 -0.75 4.13 4.36 1lb5A1 VAL 373 HB -0.04 -0.07 0.21 -0.04 2.12 2.17 1lb5A1 VAL 373 HG13 -0.15 -0.01 -0.13 -0.04 0.97 0.64 1lb5A1 VAL 373 HG23 -0.01 0.08 -0.12 -0.04 0.95 0.86 1lb5A1 VAL 374 H -0.06 0.31 0.05 -0.55 8.24 7.99 1lb5A1 VAL 374 HA -0.28 0.29 0.88 -0.75 4.13 4.27 1lb5A1 VAL 374 HB -0.12 -0.02 0.05 -0.04 2.12 1.99 1lb5A1 VAL 374 HG13 -0.59 -0.00 -0.18 -0.04 0.97 0.16 1lb5A1 VAL 374 HG23 -0.18 -0.02 -0.25 -0.04 0.95 0.46 1lb5A1 ILE 375 H -0.09 0.71 0.29 -0.55 8.25 8.61 1lb5A1 ILE 375 HA 0.06 0.17 1.00 -0.75 4.18 4.65 1lb5A1 ILE 375 HB 0.13 -0.04 -0.00 -0.04 1.89 1.93 1lb5A1 ILE 375 HG12 -0.12 0.06 -0.21 -0.04 1.49 1.18 1lb5A1 ILE 375 HG13 -0.17 -0.06 -0.25 -0.04 1.21 0.69 1lb5A1 ILE 375 HG23 0.23 0.05 -0.05 -0.04 0.93 1.12 1lb5A1 ILE 375 HD13 -0.68 -0.00 -0.09 -0.04 0.88 0.06 1lb5A1 HIS 376 H 0.22 0.18 0.18 -0.55 8.41 8.44 1lb5A1 HIS 376 HA 0.00 0.26 1.03 -0.75 4.63 5.17 1lb5A1 HIS 376 HB2 -0.03 -0.07 0.09 -0.04 3.26 3.22 1lb5A1 HIS 376 HB3 -0.11 0.15 0.03 -0.04 3.20 3.23 1lb5A1 HIS 376 HD2 -0.04 -0.00 -0.12 -0.04 6.97 6.75 1lb5A1 HIS 376 HE1 -0.29 0.02 -0.16 -0.04 7.75 7.28 1lb5A1 SER 377 H -0.54 0.44 0.28 -0.55 8.46 8.09 1lb5A1 SER 377 HA -0.61 0.09 0.56 -0.75 4.49 3.78 1lb5A1 SER 377 HB2 -1.53 0.04 0.13 -0.04 3.95 2.55 1lb5A1 SER 377 HB3 -2.85 -0.06 0.10 -0.04 3.93 1.08 1lb5A1 PRO 378 HA -0.04 0.05 0.50 -0.51 4.44 4.43 1lb5A1 PRO 378 HB2 0.05 0.07 -0.01 -0.04 2.28 2.35 1lb5A1 PRO 378 HB3 0.04 0.00 0.14 -0.04 2.02 2.17 1lb5A1 PRO 378 HG2 0.18 0.02 0.11 -0.04 2.03 2.30 1lb5A1 PRO 378 HG3 0.11 0.04 0.09 -0.04 2.03 2.24 1lb5A1 PRO 378 HD2 -0.01 0.07 0.20 -0.04 3.68 3.89 1lb5A1 PRO 378 HD3 0.06 0.12 0.23 -0.04 3.65 4.01 1lb5A1 GLY 379 H -0.08 0.04 0.17 -0.55 8.43 8.00 1lb5A1 GLY 379 HA2 -0.29 0.25 0.62 -0.51 4.01 4.09 1lb5A1 GLY 379 HA3 -0.20 -0.05 0.32 -0.51 4.01 3.58 1lb5A1 PHE 380 H -0.77 0.78 0.42 -0.55 8.34 8.22 1lb5A1 PHE 380 HA -0.16 0.10 0.77 -0.75 4.62 4.58 1lb5A1 PHE 380 HB2 -0.34 -0.00 0.04 -0.04 3.15 2.81 1lb5A1 PHE 380 HB3 -0.85 0.06 -0.20 -0.04 3.06 2.04 1lb5A1 PHE 380 HD2 -0.45 0.22 -0.27 -0.04 7.28 6.73 1lb5A1 PHE 380 HE2 -0.18 -0.07 -0.19 -0.04 7.38 6.90 1lb5A1 PHE 380 HZ -0.06 -0.03 -0.21 -0.04 7.32 6.98 1lb5A1 TYR 381 H 0.32 0.14 0.15 -0.55 8.29 8.36 1lb5A1 TYR 381 HA 0.04 0.40 1.04 -0.75 4.56 5.28 1lb5A1 TYR 381 HB2 0.14 -0.01 0.08 -0.04 3.06 3.23 1lb5A1 TYR 381 HB3 0.13 0.05 0.02 -0.04 2.98 3.14 1lb5A1 TYR 381 HD2 0.16 0.08 -0.17 -0.04 7.15 7.18 1lb5A1 TYR 381 HE2 0.04 -0.09 0.00 -0.04 6.85 6.76 1lb5A1 THR 382 H 0.24 0.49 0.22 -0.55 8.28 8.68 1lb5A1 THR 382 HA 0.24 0.12 0.55 -0.75 4.39 4.55 1lb5A1 THR 382 HB 0.20 -0.00 0.21 -0.04 4.32 4.69 1lb5A1 THR 382 HG23 0.13 0.06 -0.04 -0.04 1.22 1.33 1lb5A1 GLY 383 H 0.21 0.13 -0.33 -0.55 8.43 7.90 1lb5A1 GLY 383 HA2 0.05 0.06 0.17 -0.51 4.01 3.78 1lb5A1 GLY 383 HA3 0.03 0.23 0.46 -0.51 4.01 4.22 1lb5A1 LYS 384 H -0.11 0.28 -0.06 -0.55 8.42 7.98 1lb5A1 LYS 384 HA -0.80 0.00 0.69 -0.75 4.32 3.45 1lb5A1 LYS 384 HB2 -0.17 -0.01 -0.19 -0.04 1.87 1.46 1lb5A1 LYS 384 HB3 -0.14 0.03 0.13 -0.04 1.79 1.77 1lb5A1 LYS 384 HG2 -0.25 0.04 -0.12 -0.04 1.46 1.09 1lb5A1 LYS 384 HG3 -0.43 -0.03 0.01 -0.04 1.46 0.96 1lb5A1 LYS 384 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.57 1lb5A1 LYS 384 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.59 1lb5A1 LYS 384 HE2 0.11 -0.02 -0.02 -0.04 2.99 3.02 1lb5A1 LYS 384 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 1lb5A1 PRO 385 HA -1.28 0.02 0.30 -0.51 4.44 2.97 1lb5A1 PRO 385 HB2 -0.10 0.07 -0.08 -0.04 2.28 2.13 1lb5A1 PRO 385 HB3 -0.17 0.01 0.08 -0.04 2.02 1.90 1lb5A1 PRO 385 HG2 -0.09 0.03 -0.01 -0.04 2.03 1.92 1lb5A1 PRO 385 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 1lb5A1 PRO 385 HD2 -0.10 0.14 0.36 -0.04 3.68 4.03 1lb5A1 PRO 385 HD3 -0.12 0.07 0.21 -0.04 3.65 3.77 1lb5A1 GLY 386 H -0.10 0.21 0.07 -0.55 8.43 8.07 1lb5A1 GLY 386 HA2 -0.02 0.14 0.31 -0.51 4.01 3.93 1lb5A1 GLY 386 HA3 0.09 -0.01 0.14 -0.51 4.01 3.72 1lb5A1 TYR 387 H 0.31 0.14 0.11 -0.55 8.29 8.30 1lb5A1 TYR 387 HA 0.16 0.11 0.60 -0.75 4.56 4.67 1lb5A1 TYR 387 HB2 -0.03 -0.04 0.02 -0.04 3.06 2.96 1lb5A1 TYR 387 HB3 -0.01 0.11 0.02 -0.04 2.98 3.06 1lb5A1 TYR 387 HD2 -0.12 -0.03 0.02 -0.04 7.15 6.97 1lb5A1 TYR 387 HE2 -1.01 0.08 -0.02 -0.04 6.85 5.86 1lb5A1 LYS 388 H 0.13 0.23 0.21 -0.55 8.42 8.43 1lb5A1 LYS 388 HA -0.58 0.25 0.86 -0.75 4.32 4.09 1lb5A1 LYS 388 HB2 -0.52 -0.17 -0.02 -0.04 1.87 1.11 1lb5A1 LYS 388 HB3 -0.19 0.07 -0.17 -0.04 1.79 1.46 1lb5A1 LYS 388 HG2 -0.45 0.08 -0.20 -0.04 1.46 0.85 1lb5A1 LYS 388 HG3 -1.01 -0.04 -0.17 -0.04 1.46 0.20 1lb5A1 LYS 388 HD2 -0.22 -0.09 0.01 -0.04 1.69 1.34 1lb5A1 LYS 388 HD3 -0.20 0.09 -0.14 -0.04 1.68 1.39 1lb5A1 LYS 388 HE2 -0.21 -0.04 -0.09 -0.04 2.99 2.61 1lb5A1 LYS 388 HE3 -0.09 0.00 -0.01 -0.04 2.99 2.85 1lb5A1 LEU 389 H -0.74 0.79 0.39 -0.55 8.37 8.27 1lb5A1 LEU 389 HA -0.31 0.29 1.03 -0.75 4.35 4.60 1lb5A1 LEU 389 HB2 -0.99 -0.04 -0.08 -0.04 1.64 0.50 1lb5A1 LEU 389 HB3 -0.34 0.03 0.11 -0.04 1.64 1.40 1lb5A1 LEU 389 HG -0.24 -0.08 -0.48 -0.04 1.64 0.80 1lb5A1 LEU 389 HD13 -0.14 -0.01 -0.17 -0.04 0.93 0.57 1lb5A1 LEU 389 HD23 -0.21 0.04 -0.16 -0.04 0.89 0.52 1lb5A1 CYS 390 H -0.25 0.56 0.38 -0.55 8.50 8.64 1lb5A1 CYS 390 HA -0.30 0.16 0.49 -0.75 4.58 4.18 1lb5A1 CYS 390 HB2 -0.17 0.17 -0.00 -0.04 2.97 2.92 1lb5A1 CYS 390 HB3 -0.24 -0.02 -0.19 -0.04 2.97 2.48 1lb5A1 MET 391 H -0.27 0.12 0.20 -0.55 8.47 7.98 1lb5A1 MET 391 HA 0.09 0.34 1.15 -0.75 4.52 5.35 1lb5A1 MET 391 HB2 -0.43 -0.07 0.05 -0.04 2.15 1.66 1lb5A1 MET 391 HB3 0.16 0.03 0.06 -0.04 2.03 2.23 1lb5A1 MET 391 HG2 0.16 0.06 -0.07 -0.04 2.63 2.73 1lb5A1 MET 391 HG3 0.24 -0.06 -0.21 -0.04 2.56 2.49 1lb5A1 MET 391 HE3 0.20 0.01 -0.12 -0.04 2.10 2.15 1lb5A1 ARG 392 H 0.21 0.56 0.29 -0.55 8.46 8.96 1lb5A1 ARG 392 HA -0.18 0.24 0.88 -0.75 4.34 4.53 1lb5A1 ARG 392 HB2 -0.15 0.05 -0.17 -0.04 1.90 1.59 1lb5A1 ARG 392 HB3 0.34 -0.09 -0.01 -0.04 1.80 2.00 1lb5A1 ARG 392 HG2 0.38 -0.06 -0.37 -0.04 1.67 1.58 1lb5A1 ARG 392 HG3 -0.39 0.05 -0.18 -0.04 1.67 1.10 1lb5A1 ARG 392 HD2 0.14 -0.02 -0.17 -0.04 3.22 3.14 1lb5A1 ARG 392 HD3 -0.07 0.04 -0.16 -0.04 3.22 2.99 1lb5A1 LEU 393 H 0.19 0.78 0.31 -0.55 8.37 9.10 1lb5A1 LEU 393 HA 0.22 0.38 1.20 -0.75 4.35 5.39 1lb5A1 LEU 393 HB2 0.31 -0.06 -0.05 -0.04 1.64 1.80 1lb5A1 LEU 393 HB3 0.13 -0.03 0.09 -0.04 1.64 1.78 1lb5A1 LEU 393 HG 0.04 0.16 0.08 -0.04 1.64 1.89 1lb5A1 LEU 393 HD13 -0.18 -0.02 -0.09 -0.04 0.93 0.60 1lb5A1 LEU 393 HD23 0.00 -0.02 -0.37 -0.04 0.89 0.47 1lb5A1 HIS 394 H 0.28 0.60 0.39 -0.55 8.41 9.13 1lb5A1 HIS 394 HA 0.03 0.33 1.14 -0.75 4.63 5.37 1lb5A1 HIS 394 HB2 0.11 -0.09 0.11 -0.04 3.26 3.35 1lb5A1 HIS 394 HB3 0.07 0.03 -0.04 -0.04 3.20 3.21 1lb5A1 HIS 394 HD2 0.25 0.00 -0.42 -0.04 6.97 6.76 1lb5A1 HIS 394 HE1 0.02 0.01 -0.12 -0.04 7.75 7.62 1lb5A1 LEU 395 H 0.06 0.60 0.21 -0.55 8.37 8.69 1lb5A1 LEU 395 HA 0.04 0.14 0.80 -0.75 4.35 4.57 1lb5A1 LEU 395 HB2 -0.03 -0.03 0.22 -0.04 1.64 1.77 1lb5A1 LEU 395 HB3 -0.03 0.04 0.05 -0.04 1.64 1.65 1lb5A1 LEU 395 HG -0.11 -0.03 -0.15 -0.04 1.64 1.30 1lb5A1 LEU 395 HD13 -0.23 0.01 -0.17 -0.04 0.93 0.50 1lb5A1 LEU 395 HD23 0.06 0.04 -0.14 -0.04 0.89 0.80 1lb5A1 GLN 396 H 0.07 0.70 0.12 -0.55 8.47 8.82 1lb5A1 GLN 396 HA 0.08 -0.04 0.48 -0.75 4.36 4.13 1lb5A1 GLN 396 HB2 0.07 -0.07 0.21 -0.04 2.15 2.32 1lb5A1 GLN 396 HB3 0.06 -0.10 0.06 -0.04 2.02 2.00 1lb5A1 GLN 396 HG2 0.10 0.09 0.02 -0.04 2.40 2.57 1lb5A1 GLN 396 HG3 0.07 0.07 0.02 -0.04 2.39 2.51 1lb5A1 GLN 396 HE21 -0.11 -0.03 -0.05 -0.04 6.97 6.74 1lb5A1 GLN 396 HE22 -0.04 0.05 -0.02 -0.04 7.69 7.64 1lb5A1 LEU 397 H 0.04 0.05 0.17 -0.55 8.37 8.09 1lb5A1 LEU 397 HA 0.02 0.27 0.41 -0.75 4.35 4.29 1lb5A1 LEU 397 HB2 0.03 -0.12 0.09 -0.04 1.64 1.60 1lb5A1 LEU 397 HB3 0.02 -0.02 0.11 -0.04 1.64 1.71 1lb5A1 LEU 397 HG 0.03 -0.02 0.03 -0.04 1.64 1.64 1lb5A1 LEU 397 HD13 0.02 0.00 -0.01 -0.04 0.93 0.91 1lb5A1 LEU 397 HD23 0.01 0.06 -0.23 -0.04 0.89 0.69 1lb5A1 PRO 398 HA 0.02 0.05 0.54 -0.51 4.44 4.53 1lb5A1 PRO 398 HB2 0.02 0.03 0.05 -0.04 2.28 2.33 1lb5A1 PRO 398 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 1lb5A1 PRO 398 HG2 0.01 -0.02 0.08 -0.04 2.03 2.07 1lb5A1 PRO 398 HG3 0.01 0.15 0.12 -0.04 2.03 2.26 1lb5A1 PRO 398 HD2 0.01 0.04 0.29 -0.04 3.68 3.98 1lb5A1 PRO 398 HD3 0.00 0.38 0.25 -0.04 3.65 4.24 1lb5A1 THR 399 H 0.02 0.07 -0.30 -0.55 8.28 7.52 1lb5A1 THR 399 HA 0.03 0.23 0.74 -0.75 4.39 4.64 1lb5A1 THR 399 HB 0.02 0.00 0.10 -0.04 4.32 4.40 1lb5A1 THR 399 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 1lb5A1 ALA 400 H 0.03 0.25 -0.44 -0.55 8.40 7.69 1lb5A1 ALA 400 HA 0.03 0.02 0.34 -0.75 4.34 3.97 1lb5A1 ALA 400 HB3 0.04 0.00 -0.10 -0.04 1.41 1.31 1lb5A1 GLN 401 H 0.02 0.14 0.20 -0.55 8.47 8.29 1lb5A1 GLN 401 HA 0.03 0.04 0.49 -0.75 4.36 4.17 1lb5A1 GLN 401 HB2 0.02 0.07 0.15 -0.04 2.15 2.36 1lb5A1 GLN 401 HB3 0.02 -0.01 0.16 -0.04 2.02 2.15 1lb5A1 GLN 401 HG2 0.01 0.01 -0.17 -0.04 2.40 2.21 1lb5A1 GLN 401 HG3 0.02 -0.02 0.04 -0.04 2.39 2.38 1lb5A1 GLN 401 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 1lb5A1 GLN 401 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 1lb5A1 ARG 402 H 0.03 0.15 0.18 -0.55 8.46 8.27 1lb5A1 ARG 402 HA 0.01 0.01 0.34 -0.75 4.34 3.95 1lb5A1 ARG 402 HB2 0.00 0.29 0.33 -0.04 1.90 2.48 1lb5A1 ARG 402 HB3 -0.01 -0.04 0.14 -0.04 1.80 1.85 1lb5A1 ARG 402 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.56 1lb5A1 ARG 402 HG3 0.01 -0.10 -0.57 -0.04 1.67 0.97 1lb5A1 ARG 402 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1lb5A1 ARG 402 HD3 0.00 -0.02 -0.06 -0.04 3.22 3.10 1lb5A1 CYS 403 H 0.04 0.28 -0.52 -0.55 8.50 7.76 1lb5A1 CYS 403 HA -0.00 0.09 0.34 -0.75 4.58 4.26 1lb5A1 CYS 403 HB2 0.01 0.04 0.04 -0.04 2.97 3.01 1lb5A1 CYS 403 HB3 -0.03 0.11 -0.30 -0.04 2.97 2.71 1lb5A1 ALA 404 H 0.10 0.04 0.04 -0.55 8.40 8.04 1lb5A1 ALA 404 HA 0.06 0.08 0.36 -0.75 4.34 4.09 1lb5A1 ALA 404 HB3 0.08 0.07 -0.02 -0.04 1.41 1.50 1lb5A1 ASN 405 H 0.01 0.49 0.02 -0.55 8.53 8.50 1lb5A1 ASN 405 HA -0.10 0.15 0.26 -0.75 4.76 4.32 1lb5A1 ASN 405 HB2 -0.10 0.19 -0.17 -0.04 2.88 2.75 1lb5A1 ASN 405 HB3 -0.28 -0.16 0.22 -0.04 2.79 2.53 1lb5A1 ASN 405 HD21 0.04 0.03 0.04 -0.04 7.03 7.11 1lb5A1 ASN 405 HD22 0.08 0.02 -0.16 -0.04 7.74 7.64 1lb5A1 TYR 406 H 0.07 0.36 -0.23 -0.55 8.29 7.93 1lb5A1 TYR 406 HA -0.25 0.02 1.07 -0.75 4.56 4.64 1lb5A1 TYR 406 HB2 -0.04 0.19 -0.08 -0.04 3.06 3.09 1lb5A1 TYR 406 HB3 -0.02 0.12 -0.15 -0.04 2.98 2.89 1lb5A1 TYR 406 HD2 0.00 0.07 -0.37 -0.04 7.15 6.81 1lb5A1 TYR 406 HE2 0.10 0.03 -0.21 -0.04 6.85 6.72 1lb5A1 ILE 407 H 0.04 0.61 0.30 -0.55 8.25 8.66 1lb5A1 ILE 407 HA 0.07 0.32 0.92 -0.75 4.18 4.74 1lb5A1 ILE 407 HB 0.08 -0.10 0.22 -0.04 1.89 2.05 1lb5A1 ILE 407 HG12 0.05 0.02 0.01 -0.04 1.49 1.52 1lb5A1 ILE 407 HG13 -0.06 -0.02 -0.00 -0.04 1.21 1.09 1lb5A1 ILE 407 HG23 0.06 0.00 -0.10 -0.04 0.93 0.85 1lb5A1 ILE 407 HD13 -0.04 -0.02 -0.09 -0.04 0.88 0.68 1lb5A1 SER 408 H 0.12 0.49 0.39 -0.55 8.46 8.91 1lb5A1 SER 408 HA -0.02 0.14 0.88 -0.75 4.49 4.73 1lb5A1 SER 408 HB2 0.06 -0.14 0.11 -0.04 3.95 3.94 1lb5A1 SER 408 HB3 -0.14 -0.01 0.06 -0.04 3.93 3.80 1lb5A1 LEU 409 H -0.45 0.54 0.27 -0.55 8.37 8.19 1lb5A1 LEU 409 HA -0.07 0.34 1.02 -0.75 4.35 4.88 1lb5A1 LEU 409 HB2 -0.37 0.01 -0.22 -0.04 1.64 1.02 1lb5A1 LEU 409 HB3 -0.70 -0.07 0.08 -0.04 1.64 0.90 1lb5A1 LEU 409 HG -0.20 -0.01 -0.21 -0.04 1.64 1.18 1lb5A1 LEU 409 HD13 0.16 0.02 -0.05 -0.04 0.93 1.02 1lb5A1 LEU 409 HD23 -0.64 -0.01 -0.13 -0.04 0.89 0.07 1lb5A1 PHE 410 H 0.18 0.60 0.34 -0.55 8.34 8.91 1lb5A1 PHE 410 HA 0.01 0.19 0.95 -0.75 4.62 5.02 1lb5A1 PHE 410 HB2 0.17 0.01 -0.12 -0.04 3.15 3.17 1lb5A1 PHE 410 HB3 -0.06 -0.02 -0.17 -0.04 3.06 2.77 1lb5A1 PHE 410 HD2 0.03 0.03 -0.35 -0.04 7.28 6.95 1lb5A1 PHE 410 HE2 -0.23 0.01 -0.30 -0.04 7.38 6.81 1lb5A1 PHE 410 HZ -0.13 -0.02 -0.23 -0.04 7.32 6.90 1lb5A1 VAL 411 H 0.13 0.62 0.35 -0.55 8.24 8.78 1lb5A1 VAL 411 HA 0.11 0.24 1.06 -0.75 4.13 4.79 1lb5A1 VAL 411 HB 0.07 0.00 0.12 -0.04 2.12 2.27 1lb5A1 VAL 411 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.78 1lb5A1 VAL 411 HG23 0.12 -0.01 -0.15 -0.04 0.95 0.87 1lb5A1 HIS 412 H 0.07 0.64 0.36 -0.55 8.41 8.94 1lb5A1 HIS 412 HA -0.10 0.18 1.01 -0.75 4.63 4.97 1lb5A1 HIS 412 HB2 -0.05 -0.07 -0.02 -0.04 3.26 3.09 1lb5A1 HIS 412 HB3 -0.07 0.16 -0.00 -0.04 3.20 3.25 1lb5A1 HIS 412 HD2 0.08 -0.07 -0.52 -0.04 6.97 6.40 1lb5A1 HIS 412 HE1 -0.07 0.13 -0.22 -0.04 7.75 7.54 1lb5A1 THR 413 H -0.08 0.27 0.28 -0.55 8.28 8.20 1lb5A1 THR 413 HA -0.07 0.09 0.77 -0.75 4.39 4.43 1lb5A1 THR 413 HB 0.20 -0.02 0.15 -0.04 4.32 4.61 1lb5A1 THR 413 HG23 -0.03 -0.01 0.05 -0.04 1.22 1.18 1lb5A1 MET 414 H 0.00 0.55 0.43 -0.55 8.47 8.90 1lb5A1 MET 414 HA -0.06 0.17 0.96 -0.75 4.52 4.83 1lb5A1 MET 414 HB2 -0.17 -0.10 -0.20 -0.04 2.15 1.63 1lb5A1 MET 414 HB3 -0.12 0.10 0.13 -0.04 2.03 2.10 1lb5A1 MET 414 HG2 -0.12 -0.01 -0.10 -0.04 2.63 2.37 1lb5A1 MET 414 HG3 -0.15 -0.01 -0.53 -0.04 2.56 1.83 1lb5A1 MET 414 HE3 -0.14 -0.01 -0.11 -0.04 2.10 1.80 1lb5A1 GLN 415 H -0.06 0.46 0.26 -0.55 8.47 8.58 1lb5A1 GLN 415 HA -0.02 0.04 0.64 -0.75 4.36 4.27 1lb5A1 GLN 415 HB2 -0.05 -0.07 0.11 -0.04 2.15 2.11 1lb5A1 GLN 415 HB3 -0.04 -0.01 -0.01 -0.04 2.02 1.91 1lb5A1 GLN 415 HG2 -0.10 0.12 -0.08 -0.04 2.40 2.30 1lb5A1 GLN 415 HG3 -0.08 0.12 -0.22 -0.04 2.39 2.17 1lb5A1 GLN 415 HE21 -0.07 -0.01 -0.28 -0.04 6.97 6.57 1lb5A1 GLN 415 HE22 -0.11 0.46 -0.05 -0.04 7.69 7.95 1lb5A1 GLY 416 H 0.12 0.16 0.29 -0.55 8.43 8.45 1lb5A1 GLY 416 HA2 0.09 0.24 0.93 -0.51 4.01 4.76 1lb5A1 GLY 416 HA3 0.22 -0.00 0.35 -0.51 4.01 4.07 1lb5A1 GLU 417 H 0.12 0.20 0.15 -0.55 8.60 8.53 1lb5A1 GLU 417 HA -0.12 0.15 0.46 -0.75 4.29 4.03 1lb5A1 GLU 417 HB2 -0.36 0.04 0.12 -0.04 2.09 1.85 1lb5A1 GLU 417 HB3 -0.19 0.03 0.11 -0.04 1.99 1.91 1lb5A1 GLU 417 HG2 -0.68 -0.04 0.10 -0.04 2.34 1.68 1lb5A1 GLU 417 HG3 -1.95 0.02 -0.11 -0.04 2.34 0.26 1lb5A1 TYR 418 H -0.00 0.09 -0.25 -0.55 8.29 7.57 1lb5A1 TYR 418 HA -0.10 0.25 0.86 -0.75 4.56 4.81 1lb5A1 TYR 418 HB2 -0.01 0.15 0.05 -0.04 3.06 3.21 1lb5A1 TYR 418 HB3 -0.07 0.03 0.13 -0.04 2.98 3.04 1lb5A1 TYR 418 HD2 -0.10 0.14 0.04 -0.04 7.15 7.18 1lb5A1 TYR 418 HE2 -0.54 0.05 -0.01 -0.04 6.85 6.32 1lb5A1 ASP 419 H 0.13 0.35 -0.30 -0.55 8.40 8.04 1lb5A1 ASP 419 HA 0.40 0.05 0.29 -0.75 4.63 4.62 1lb5A1 ASP 419 HB2 0.12 0.07 0.11 -0.04 2.71 2.96 1lb5A1 ASP 419 HB3 0.23 0.05 0.02 -0.04 2.70 2.96 1lb5A1 SER 420 H 0.11 0.10 -0.34 -0.55 8.46 7.78 1lb5A1 SER 420 HA 0.20 0.12 0.43 -0.75 4.49 4.49 1lb5A1 SER 420 HB2 0.15 0.01 0.09 -0.04 3.95 4.16 1lb5A1 SER 420 HB3 0.08 -0.03 0.05 -0.04 3.93 4.00 1lb5A1 HIS 421 H 0.22 0.51 -0.32 -0.55 8.41 8.28 1lb5A1 HIS 421 HA 0.04 0.19 0.88 -0.75 4.63 4.99 1lb5A1 HIS 421 HB2 0.06 0.04 0.07 -0.04 3.26 3.39 1lb5A1 HIS 421 HB3 0.00 -0.02 0.16 -0.04 3.20 3.29 1lb5A1 HIS 421 HD2 0.05 0.02 -0.54 -0.04 6.97 6.46 1lb5A1 HIS 421 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.70 1lb5A1 LEU 422 H 0.15 0.38 -0.23 -0.55 8.37 8.13 1lb5A1 LEU 422 HA -0.15 0.18 0.90 -0.75 4.35 4.53 1lb5A1 LEU 422 HB2 -0.49 0.04 -0.04 -0.04 1.64 1.11 1lb5A1 LEU 422 HB3 -0.92 0.05 -0.01 -0.04 1.64 0.72 1lb5A1 LEU 422 HG -0.09 0.11 -0.34 -0.04 1.64 1.29 1lb5A1 LEU 422 HD13 -0.70 -0.01 -0.39 -0.04 0.93 -0.21 1lb5A1 LEU 422 HD23 -0.31 0.00 -0.29 -0.04 0.89 0.25 1lb5A1 PRO 423 HA 0.02 0.10 0.59 -0.51 4.44 4.64 1lb5A1 PRO 423 HB2 -0.04 0.08 -0.01 -0.04 2.28 2.27 1lb5A1 PRO 423 HB3 -0.03 -0.00 0.06 -0.04 2.02 2.00 1lb5A1 PRO 423 HG2 -0.07 0.02 0.04 -0.04 2.03 1.98 1lb5A1 PRO 423 HG3 -0.07 0.01 0.06 -0.04 2.03 2.00 1lb5A1 PRO 423 HD2 -0.14 0.03 0.20 -0.04 3.68 3.72 1lb5A1 PRO 423 HD3 -0.08 0.15 0.12 -0.04 3.65 3.81 1lb5A1 TRP 424 H 0.20 0.25 0.18 -0.55 7.97 8.05 1lb5A1 TRP 424 HA 0.16 0.04 0.43 -0.75 4.62 4.51 1lb5A1 TRP 424 HB2 0.08 -0.01 0.03 -0.04 3.23 3.28 1lb5A1 TRP 424 HB3 0.10 -0.07 0.05 -0.04 3.23 3.27 1lb5A1 TRP 424 HD1 0.08 0.05 -0.12 -0.04 7.22 7.18 1lb5A1 TRP 424 HE1 0.06 0.29 0.05 -0.04 10.20 10.56 1lb5A1 TRP 424 HE3 0.19 0.00 0.02 -0.04 7.59 7.77 1lb5A1 TRP 424 HZ2 0.10 -0.13 0.04 -0.04 7.44 7.40 1lb5A1 TRP 424 HZ3 0.18 0.08 -0.28 -0.04 7.13 7.06 1lb5A1 TRP 424 HH2 0.26 -0.01 0.04 -0.04 7.19 7.45 1lb5A1 PRO 425 HA 0.57 0.04 0.44 -0.51 4.44 4.98 1lb5A1 PRO 425 HB2 0.22 0.11 -0.01 -0.04 2.28 2.56 1lb5A1 PRO 425 HB3 0.22 -0.05 0.00 -0.04 2.02 2.15 1lb5A1 PRO 425 HG2 0.06 -0.03 -0.03 -0.04 2.03 1.99 1lb5A1 PRO 425 HG3 0.09 0.17 0.09 -0.04 2.03 2.34 1lb5A1 PRO 425 HD2 0.09 0.07 0.35 -0.04 3.68 4.15 1lb5A1 PRO 425 HD3 0.14 0.04 0.18 -0.04 3.65 3.97 1lb5A1 PHE 426 H 0.42 0.64 0.27 -0.55 8.34 9.11 1lb5A1 PHE 426 HA -0.30 0.09 0.46 -0.75 4.62 4.12 1lb5A1 PHE 426 HB2 -0.55 0.00 0.07 -0.04 3.15 2.63 1lb5A1 PHE 426 HB3 0.08 -0.01 0.11 -0.04 3.06 3.20 1lb5A1 PHE 426 HD2 -1.15 -0.04 -0.22 -0.04 7.28 5.83 1lb5A1 PHE 426 HE2 -0.24 -0.06 -0.29 -0.04 7.38 6.76 1lb5A1 PHE 426 HZ -0.09 -0.01 -0.30 -0.04 7.32 6.88 1lb5A1 GLN 427 H -0.98 0.27 0.21 -0.55 8.47 7.42 1lb5A1 GLN 427 HA -0.50 0.09 0.77 -0.75 4.36 3.96 1lb5A1 GLN 427 HB2 -0.32 0.01 0.07 -0.04 2.15 1.87 1lb5A1 GLN 427 HB3 -0.28 -0.03 0.03 -0.04 2.02 1.71 1lb5A1 GLN 427 HG2 -0.20 0.00 -0.09 -0.04 2.40 2.08 1lb5A1 GLN 427 HG3 -0.17 0.18 -0.36 -0.04 2.39 2.00 1lb5A1 GLN 427 HE21 -0.06 -0.06 -0.04 -0.04 6.97 6.77 1lb5A1 GLN 427 HE22 -0.07 0.11 -0.10 -0.04 7.69 7.58 1lb5A1 GLY 428 H -0.36 0.18 0.26 -0.55 8.43 7.96 1lb5A1 GLY 428 HA2 -0.19 0.02 0.39 -0.51 4.01 3.73 1lb5A1 GLY 428 HA3 -0.33 0.28 0.95 -0.51 4.01 4.40 1lb5A1 THR 429 H 0.06 0.56 0.42 -0.55 8.28 8.77 1lb5A1 THR 429 HA 0.10 0.31 1.26 -0.75 4.39 5.31 1lb5A1 THR 429 HB 0.09 0.01 0.02 -0.04 4.32 4.39 1lb5A1 THR 429 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 1lb5A1 ILE 430 H 0.16 0.62 0.33 -0.55 8.25 8.82 1lb5A1 ILE 430 HA 0.15 0.30 1.02 -0.75 4.18 4.90 1lb5A1 ILE 430 HB 0.21 -0.04 0.07 -0.04 1.89 2.09 1lb5A1 ILE 430 HG12 0.08 0.04 -0.13 -0.04 1.49 1.44 1lb5A1 ILE 430 HG13 0.18 -0.05 -0.54 -0.04 1.21 0.77 1lb5A1 ILE 430 HG23 0.15 -0.01 -0.25 -0.04 0.93 0.78 1lb5A1 ILE 430 HD13 0.01 -0.00 -0.17 -0.04 0.88 0.67 1lb5A1 ARG 431 H 0.13 0.77 0.33 -0.55 8.46 9.13 1lb5A1 ARG 431 HA 0.13 0.18 1.08 -0.75 4.34 4.97 1lb5A1 ARG 431 HB2 0.09 -0.03 0.04 -0.04 1.90 1.95 1lb5A1 ARG 431 HB3 0.09 -0.05 0.22 -0.04 1.80 2.02 1lb5A1 ARG 431 HG2 0.09 -0.02 -0.30 -0.04 1.67 1.40 1lb5A1 ARG 431 HG3 0.08 0.07 -0.09 -0.04 1.67 1.69 1lb5A1 ARG 431 HD2 0.06 -0.03 -0.08 -0.04 3.22 3.13 1lb5A1 ARG 431 HD3 0.05 -0.00 -0.13 -0.04 3.22 3.10 1lb5A1 LEU 432 H 0.17 0.58 0.36 -0.55 8.37 8.93 1lb5A1 LEU 432 HA 0.11 0.30 1.03 -0.75 4.35 5.03 1lb5A1 LEU 432 HB2 0.17 -0.05 0.16 -0.04 1.64 1.89 1lb5A1 LEU 432 HB3 -0.14 -0.00 -0.02 -0.04 1.64 1.44 1lb5A1 LEU 432 HG 0.16 -0.02 -0.23 -0.04 1.64 1.52 1lb5A1 LEU 432 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.86 1lb5A1 LEU 432 HD23 0.09 0.02 -0.13 -0.04 0.89 0.83 1lb5A1 THR 433 H 0.11 0.67 0.36 -0.55 8.28 8.86 1lb5A1 THR 433 HA 0.24 0.32 1.20 -0.75 4.39 5.40 1lb5A1 THR 433 HB 0.09 -0.08 0.00 -0.04 4.32 4.29 1lb5A1 THR 433 HG23 0.09 -0.00 -0.34 -0.04 1.22 0.93 1lb5A1 ILE 434 H 0.21 0.80 0.35 -0.55 8.25 9.06 1lb5A1 ILE 434 HA 0.04 0.25 0.99 -0.75 4.18 4.70 1lb5A1 ILE 434 HB 0.02 0.00 0.23 -0.04 1.89 2.10 1lb5A1 ILE 434 HG12 -0.03 0.04 -0.03 -0.04 1.49 1.43 1lb5A1 ILE 434 HG13 0.25 -0.03 -0.12 -0.04 1.21 1.27 1lb5A1 ILE 434 HG23 -0.23 -0.01 -0.09 -0.04 0.93 0.57 1lb5A1 ILE 434 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 1lb5A1 LEU 435 H 0.06 0.58 0.24 -0.55 8.37 8.70 1lb5A1 LEU 435 HA 0.13 -0.04 0.54 -0.75 4.35 4.24 1lb5A1 LEU 435 HB2 0.03 -0.01 0.08 -0.04 1.64 1.70 1lb5A1 LEU 435 HB3 0.04 0.08 -0.12 -0.04 1.64 1.60 1lb5A1 LEU 435 HG 0.04 0.03 -0.11 -0.04 1.64 1.57 1lb5A1 LEU 435 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 1lb5A1 LEU 435 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.77 1lb5A1 ASP 436 H 0.10 0.08 0.10 -0.55 8.40 8.13 1lb5A1 ASP 436 HA -0.32 0.07 0.53 -0.75 4.63 4.15 1lb5A1 ASP 436 HB2 -0.15 0.28 -0.07 -0.04 2.71 2.74 1lb5A1 ASP 436 HB3 -0.05 -0.07 -0.04 -0.04 2.70 2.50 1lb5A1 GLN 437 H -0.16 0.45 0.17 -0.55 8.47 8.39 1lb5A1 GLN 437 HA -0.05 0.15 0.71 -0.75 4.36 4.41 1lb5A1 GLN 437 HB2 -0.06 0.19 0.03 -0.04 2.15 2.27 1lb5A1 GLN 437 HB3 -0.05 -0.09 0.13 -0.04 2.02 1.97 1lb5A1 GLN 437 HG2 -0.03 -0.04 -0.12 -0.04 2.40 2.17 1lb5A1 GLN 437 HG3 -0.02 0.12 -0.14 -0.04 2.39 2.32 1lb5A1 GLN 437 HE21 -0.05 0.07 0.12 -0.04 6.97 7.06 1lb5A1 GLN 437 HE22 -0.03 0.47 0.14 -0.04 7.69 8.23 1lb5A1 SER 438 H -0.15 -0.04 -0.45 -0.55 8.46 7.27 1lb5A1 SER 438 HA -0.10 0.02 0.45 -0.75 4.49 4.12 1lb5A1 SER 438 HB2 -0.18 -0.22 0.11 -0.04 3.95 3.61 1lb5A1 SER 438 HB3 -0.13 0.09 0.01 -0.04 3.93 3.87 1lb5A1 GLU 439 H -0.06 -0.01 0.12 -0.55 8.60 8.10 1lb5A1 GLU 439 HA -0.04 0.02 0.31 -0.75 4.29 3.83 1lb5A1 GLU 439 HB2 -0.04 0.04 -0.01 -0.04 2.09 2.05 1lb5A1 GLU 439 HB3 -0.03 -0.07 0.13 -0.04 1.99 1.98 1lb5A1 GLU 439 HG2 -0.03 0.00 0.06 -0.04 2.34 2.34 1lb5A1 GLU 439 HG3 -0.04 0.00 0.11 -0.04 2.34 2.38 1lb5A1 ALA 440 H -0.02 -0.01 0.13 -0.55 8.40 7.96 1lb5A1 ALA 440 HA -0.02 0.06 0.33 -0.75 4.34 3.95 1lb5A1 ALA 440 HB3 -0.02 -0.03 0.08 -0.04 1.41 1.41 1lb5A1 PRO 441 HA -0.02 -0.02 0.34 -0.51 4.44 4.24 1lb5A1 PRO 441 HB2 -0.02 0.03 0.03 -0.04 2.28 2.28 1lb5A1 PRO 441 HB3 -0.02 -0.04 0.08 -0.04 2.02 2.00 1lb5A1 PRO 441 HG2 -0.03 0.15 -0.20 -0.04 2.03 1.91 1lb5A1 PRO 441 HG3 -0.02 -0.02 -0.03 -0.04 2.03 1.91 1lb5A1 PRO 441 HD2 -0.03 -0.15 -0.44 -0.04 3.68 3.02 1lb5A1 PRO 441 HD3 -0.02 0.05 0.03 -0.04 3.65 3.68 1lb5A1 VAL 442 H -0.02 -0.02 0.12 -0.55 8.24 7.77 1lb5A1 VAL 442 HA -0.02 0.00 0.36 -0.75 4.13 3.72 1lb5A1 VAL 442 HB -0.01 0.05 0.01 -0.04 2.12 2.12 1lb5A1 VAL 442 HG13 -0.01 -0.01 0.09 -0.04 0.97 0.99 1lb5A1 VAL 442 HG23 -0.02 -0.02 -0.06 -0.04 0.95 0.82 1lb5A1 ARG 443 H -0.02 0.12 0.21 -0.55 8.46 8.22 1lb5A1 ARG 443 HA -0.05 0.17 0.88 -0.75 4.34 4.58 1lb5A1 ARG 443 HB2 -0.02 -0.07 0.05 -0.04 1.90 1.82 1lb5A1 ARG 443 HB3 -0.04 -0.10 -0.01 -0.04 1.80 1.61 1lb5A1 ARG 443 HG2 -0.06 -0.03 -0.16 -0.04 1.67 1.38 1lb5A1 ARG 443 HG3 -0.03 0.22 -0.23 -0.04 1.67 1.58 1lb5A1 ARG 443 HD2 -0.02 -0.13 -0.04 -0.04 3.22 2.97 1lb5A1 ARG 443 HD3 -0.04 0.21 -0.00 -0.04 3.22 3.34 1lb5A1 GLN 444 H -0.05 0.19 0.07 -0.55 8.47 8.13 1lb5A1 GLN 444 HA 0.01 0.15 0.96 -0.75 4.36 4.73 1lb5A1 GLN 444 HB2 -0.00 -0.00 -0.11 -0.04 2.15 1.99 1lb5A1 GLN 444 HB3 0.02 -0.03 0.14 -0.04 2.02 2.11 1lb5A1 GLN 444 HG2 0.05 0.15 -0.13 -0.04 2.40 2.44 1lb5A1 GLN 444 HG3 0.01 -0.00 0.05 -0.04 2.39 2.41 1lb5A1 GLN 444 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 1lb5A1 GLN 444 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.65 1lb5A1 ASN 445 H 0.05 0.13 0.07 -0.55 8.53 8.23 1lb5A1 ASN 445 HA 0.29 0.10 0.66 -0.75 4.76 5.05 1lb5A1 ASN 445 HB2 0.07 -0.01 -0.07 -0.04 2.88 2.83 1lb5A1 ASN 445 HB3 0.13 0.12 -0.01 -0.04 2.79 2.98 1lb5A1 ASN 445 HD21 0.03 0.05 -0.05 -0.04 7.03 7.02 1lb5A1 ASN 445 HD22 0.04 0.01 -0.06 -0.04 7.74 7.69 1lb5A1 HIS 446 H 0.20 0.60 0.28 -0.55 8.41 8.95 1lb5A1 HIS 446 HA -0.07 0.16 0.91 -0.75 4.63 4.89 1lb5A1 HIS 446 HB2 -0.23 0.02 0.05 -0.04 3.26 3.05 1lb5A1 HIS 446 HB3 -0.22 -0.07 0.22 -0.04 3.20 3.09 1lb5A1 HIS 446 HD2 -0.83 -0.07 -0.27 -0.04 6.97 5.76 1lb5A1 HIS 446 HE1 -0.16 -0.05 0.08 -0.04 7.75 7.58 1lb5A1 GLU 447 H -0.29 0.26 0.16 -0.55 8.60 8.19 1lb5A1 GLU 447 HA 0.12 0.22 0.91 -0.75 4.29 4.78 1lb5A1 GLU 447 HB2 0.10 0.23 0.06 -0.04 2.09 2.44 1lb5A1 GLU 447 HB3 0.06 -0.13 -0.36 -0.04 1.99 1.52 1lb5A1 GLU 447 HG2 -0.01 0.01 -0.44 -0.04 2.34 1.86 1lb5A1 GLU 447 HG3 0.03 -0.03 -0.19 -0.04 2.34 2.11 1lb5A1 GLU 448 H 0.13 0.65 0.42 -0.55 8.60 9.26 1lb5A1 GLU 448 HA -0.08 0.14 0.82 -0.75 4.29 4.42 1lb5A1 GLU 448 HB2 -0.13 -0.04 0.05 -0.04 2.09 1.93 1lb5A1 GLU 448 HB3 -0.21 0.01 0.05 -0.04 1.99 1.80 1lb5A1 GLU 448 HG2 -0.55 -0.04 -0.35 -0.04 2.34 1.36 1lb5A1 GLU 448 HG3 -1.07 -0.02 -0.04 -0.04 2.34 1.17 1lb5A1 ILE 449 H 0.09 0.27 0.20 -0.55 8.25 8.25 1lb5A1 ILE 449 HA 0.14 0.22 1.07 -0.75 4.18 4.86 1lb5A1 ILE 449 HB 0.08 -0.01 0.08 -0.04 1.89 2.00 1lb5A1 ILE 449 HG12 0.07 0.05 -0.20 -0.04 1.49 1.37 1lb5A1 ILE 449 HG13 0.05 -0.05 -0.22 -0.04 1.21 0.94 1lb5A1 ILE 449 HG23 0.09 0.00 -0.15 -0.04 0.93 0.83 1lb5A1 ILE 449 HD13 0.04 0.00 -0.08 -0.04 0.88 0.81 1lb5A1 MET 450 H 0.21 0.70 0.33 -0.55 8.47 9.16 1lb5A1 MET 450 HA 0.21 0.19 1.11 -0.75 4.52 5.28 1lb5A1 MET 450 HB2 0.42 0.08 -0.10 -0.04 2.15 2.50 1lb5A1 MET 450 HB3 0.24 0.01 -0.00 -0.04 2.03 2.23 1lb5A1 MET 450 HG2 0.34 -0.02 -0.02 -0.04 2.63 2.89 1lb5A1 MET 450 HG3 0.29 -0.01 0.08 -0.04 2.56 2.88 1lb5A1 MET 450 HE3 0.31 0.03 -0.09 -0.04 2.10 2.31 1lb5A1 ASP 451 H 0.16 0.17 0.19 -0.55 8.40 8.36 1lb5A1 ASP 451 HA 0.03 0.17 0.88 -0.75 4.63 4.95 1lb5A1 ASP 451 HB2 0.04 -0.04 0.13 -0.04 2.71 2.80 1lb5A1 ASP 451 HB3 -0.03 0.11 0.06 -0.04 2.70 2.79 1lb5A1 ALA 452 H -0.14 0.68 0.34 -0.55 8.40 8.73 1lb5A1 ALA 452 HA -0.98 -0.01 0.43 -0.75 4.34 3.02 1lb5A1 ALA 452 HB3 -0.77 -0.02 -0.02 -0.04 1.41 0.56 1lb5A1 LYS 453 H -0.93 0.13 0.11 -0.55 8.42 7.18 1lb5A1 LYS 453 HA -0.18 0.22 0.86 -0.75 4.32 4.47 1lb5A1 LYS 453 HB2 -0.18 -0.03 0.23 -0.04 1.87 1.85 1lb5A1 LYS 453 HB3 -0.04 -0.10 0.11 -0.04 1.79 1.71 1lb5A1 LYS 453 HG2 -0.03 0.05 0.01 -0.04 1.46 1.44 1lb5A1 LYS 453 HG3 -0.05 0.11 -0.05 -0.04 1.46 1.44 1lb5A1 LYS 453 HD2 0.16 -0.02 0.05 -0.04 1.69 1.83 1lb5A1 LYS 453 HD3 0.05 -0.03 0.03 -0.04 1.68 1.68 1lb5A1 LYS 453 HE2 0.07 0.01 0.01 -0.04 2.99 3.04 1lb5A1 LYS 453 HE3 0.19 0.03 0.02 -0.04 2.99 3.19 1lb5A1 PRO 454 HA 0.03 0.15 0.33 -0.51 4.44 4.45 1lb5A1 PRO 454 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.23 1lb5A1 PRO 454 HB3 -0.07 0.14 -0.02 -0.04 2.02 2.03 1lb5A1 PRO 454 HG2 -0.04 -0.03 0.01 -0.04 2.03 1.92 1lb5A1 PRO 454 HG3 -0.08 0.05 0.03 -0.04 2.03 1.99 1lb5A1 PRO 454 HD2 -0.12 0.06 0.26 -0.04 3.68 3.84 1lb5A1 PRO 454 HD3 -0.20 0.24 0.03 -0.04 3.65 3.67 1lb5A1 GLU 455 H -0.01 0.02 -0.50 -0.55 8.60 7.57 1lb5A1 GLU 455 HA 0.03 0.16 0.53 -0.75 4.29 4.25 1lb5A1 GLU 455 HB2 0.02 -0.00 0.08 -0.04 2.09 2.15 1lb5A1 GLU 455 HB3 0.01 -0.00 0.03 -0.04 1.99 1.98 1lb5A1 GLU 455 HG2 0.03 0.04 -0.23 -0.04 2.34 2.13 1lb5A1 GLU 455 HG3 0.02 -0.01 -0.06 -0.04 2.34 2.25 1lb5A1 LEU 456 H 0.08 0.52 -0.15 -0.55 8.37 8.27 1lb5A1 LEU 456 HA 0.04 0.12 0.74 -0.75 4.35 4.49 1lb5A1 LEU 456 HB2 0.12 0.08 0.14 -0.04 1.64 1.94 1lb5A1 LEU 456 HB3 0.02 -0.10 0.07 -0.04 1.64 1.59 1lb5A1 LEU 456 HG 0.04 -0.03 0.04 -0.04 1.64 1.65 1lb5A1 LEU 456 HD13 0.05 0.00 0.06 -0.04 0.93 1.00 1lb5A1 LEU 456 HD23 0.06 0.02 -0.05 -0.04 0.89 0.88 1lb5A1 LEU 457 H 0.01 0.17 0.16 -0.55 8.37 8.16 1lb5A1 LEU 457 HA 0.02 0.13 0.32 -0.75 4.35 4.07 1lb5A1 LEU 457 HB2 -0.02 -0.03 0.05 -0.04 1.64 1.60 1lb5A1 LEU 457 HB3 -0.02 0.03 0.06 -0.04 1.64 1.66 1lb5A1 LEU 457 HG 0.00 -0.00 0.11 -0.04 1.64 1.70 1lb5A1 LEU 457 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1lb5A1 LEU 457 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1lb5A1 ALA 458 H -0.09 -0.01 -0.44 -0.55 8.40 7.32 1lb5A1 ALA 458 HA -0.20 0.22 0.33 -0.75 4.34 3.93 1lb5A1 ALA 458 HB3 -0.43 -0.01 -0.20 -0.04 1.41 0.73 1lb5A1 PHE 459 H 0.00 0.42 -0.39 -0.55 8.34 7.82 1lb5A1 PHE 459 HA 0.05 0.21 0.86 -0.75 4.62 4.99 1lb5A1 PHE 459 HB2 0.00 0.14 -0.00 -0.04 3.15 3.25 1lb5A1 PHE 459 HB3 0.13 0.02 0.15 -0.04 3.06 3.32 1lb5A1 PHE 459 HD2 -0.13 0.13 -0.06 -0.04 7.28 7.18 1lb5A1 PHE 459 HE2 -0.79 0.01 -0.07 -0.04 7.38 6.48 1lb5A1 PHE 459 HZ -0.26 0.01 -0.12 -0.04 7.32 6.92 1lb5A1 GLN 460 H 0.07 0.42 -0.42 -0.55 8.47 8.00 1lb5A1 GLN 460 HA 0.34 0.05 0.82 -0.75 4.36 4.81 1lb5A1 GLN 460 HB2 0.04 0.03 0.06 -0.04 2.15 2.25 1lb5A1 GLN 460 HB3 -0.02 0.09 -0.03 -0.04 2.02 2.02 1lb5A1 GLN 460 HG2 0.12 0.05 -0.08 -0.04 2.40 2.45 1lb5A1 GLN 460 HG3 0.04 -0.03 -0.02 -0.04 2.39 2.34 1lb5A1 GLN 460 HE21 0.19 0.01 -0.18 -0.04 6.97 6.95 1lb5A1 GLN 460 HE22 0.13 0.05 -0.06 -0.04 7.69 7.77 1lb5A1 ARG 461 H -0.37 0.09 0.10 -0.55 8.46 7.73 1lb5A1 ARG 461 HA -0.46 0.15 0.56 -0.75 4.34 3.84 1lb5A1 ARG 461 HB2 -2.73 -0.01 0.06 -0.04 1.90 -0.81 1lb5A1 ARG 461 HB3 -0.89 -0.05 0.08 -0.04 1.80 0.91 1lb5A1 ARG 461 HG2 -0.38 0.22 -0.25 -0.04 1.67 1.22 1lb5A1 ARG 461 HG3 -0.48 -0.01 0.01 -0.04 1.67 1.16 1lb5A1 ARG 461 HD2 -0.70 -0.01 -0.01 -0.04 3.22 2.46 1lb5A1 ARG 461 HD3 -0.48 -0.02 -0.06 -0.04 3.22 2.62 1lb5A1 PRO 462 HA -0.10 0.05 0.53 -0.51 4.44 4.41 1lb5A1 PRO 462 HB2 -0.07 0.01 -0.12 -0.04 2.28 2.06 1lb5A1 PRO 462 HB3 -0.06 -0.01 0.00 -0.04 2.02 1.91 1lb5A1 PRO 462 HG2 -0.09 0.05 -0.14 -0.04 2.03 1.81 1lb5A1 PRO 462 HG3 -0.06 0.06 -0.17 -0.04 2.03 1.83 1lb5A1 PRO 462 HD2 -0.13 0.05 -0.06 -0.04 3.68 3.50 1lb5A1 PRO 462 HD3 -0.05 0.25 0.03 -0.04 3.65 3.84 1lb5A1 THR 463 H -0.08 0.11 0.13 -0.55 8.28 7.89 1lb5A1 THR 463 HA -0.09 0.15 0.54 -0.75 4.39 4.24 1lb5A1 THR 463 HB -0.06 -0.01 0.12 -0.04 4.32 4.33 1lb5A1 THR 463 HG23 -0.07 0.01 0.01 -0.04 1.22 1.13 1lb5A1 ILE 464 H -0.07 0.12 -0.25 -0.55 8.25 7.50 1lb5A1 ILE 464 HA -0.06 0.19 0.69 -0.75 4.18 4.26 1lb5A1 ILE 464 HB -0.05 0.01 0.06 -0.04 1.89 1.86 1lb5A1 ILE 464 HG12 -0.05 -0.15 -0.04 -0.04 1.49 1.21 1lb5A1 ILE 464 HG13 -0.06 0.06 -0.29 -0.04 1.21 0.88 1lb5A1 ILE 464 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.67 1lb5A1 ILE 464 HD13 -0.05 0.00 -0.01 -0.04 0.88 0.79 1lb5A1 PRO 465 HA -0.07 -0.00 0.41 -0.51 4.44 4.27 1lb5A1 PRO 465 HB2 -0.08 0.05 -0.01 -0.04 2.28 2.20 1lb5A1 PRO 465 HB3 -0.06 0.03 0.11 -0.04 2.02 2.06 1lb5A1 PRO 465 HG2 -0.07 0.02 0.07 -0.04 2.03 2.01 1lb5A1 PRO 465 HG3 -0.06 0.05 0.07 -0.04 2.03 2.05 1lb5A1 PRO 465 HD2 -0.05 0.09 0.21 -0.04 3.68 3.89 1lb5A1 PRO 465 HD3 -0.05 0.14 0.13 -0.04 3.65 3.83 1lb5A1 ARG 466 H -0.08 0.10 -0.21 -0.55 8.46 7.72 1lb5A1 ARG 466 HA -0.08 0.23 1.05 -0.75 4.34 4.79 1lb5A1 ARG 466 HB2 -0.14 -0.05 -0.12 -0.04 1.90 1.55 1lb5A1 ARG 466 HB3 -0.13 -0.06 -0.03 -0.04 1.80 1.54 1lb5A1 ARG 466 HG2 -0.14 0.18 -0.35 -0.04 1.67 1.31 1lb5A1 ARG 466 HG3 -0.12 0.03 -0.11 -0.04 1.67 1.43 1lb5A1 ARG 466 HD2 -0.27 -0.00 -0.16 -0.04 3.22 2.74 1lb5A1 ARG 466 HD3 -0.28 -0.05 -0.12 -0.04 3.22 2.73 1lb5A1 ASN 467 H -0.02 0.68 0.25 -0.55 8.53 8.89 1lb5A1 ASN 467 HA -0.03 -0.04 0.42 -0.75 4.76 4.37 1lb5A1 ASN 467 HB2 -0.02 0.11 0.19 -0.04 2.88 3.12 1lb5A1 ASN 467 HB3 0.03 -0.04 0.24 -0.04 2.79 2.98 1lb5A1 ASN 467 HD21 -0.06 0.23 0.07 -0.04 7.03 7.23 1lb5A1 ASN 467 HD22 -0.05 0.12 0.12 -0.04 7.74 7.89 1lb5A1 PRO 468 HA 0.01 0.07 0.36 -0.51 4.44 4.37 1lb5A1 PRO 468 HB2 -0.01 -0.03 0.02 -0.04 2.28 2.22 1lb5A1 PRO 468 HB3 -0.01 0.00 0.06 -0.04 2.02 2.03 1lb5A1 PRO 468 HG2 -0.03 -0.01 0.08 -0.04 2.03 2.03 1lb5A1 PRO 468 HG3 -0.03 0.08 0.09 -0.04 2.03 2.12 1lb5A1 PRO 468 HD2 -0.02 0.03 0.21 -0.04 3.68 3.85 1lb5A1 PRO 468 HD3 -0.03 0.17 0.27 -0.04 3.65 4.01 1lb5A1 LYS 469 H -0.00 0.09 -0.19 -0.55 8.42 7.76 1lb5A1 LYS 469 HA -0.03 0.09 0.72 -0.75 4.32 4.34 1lb5A1 LYS 469 HB2 -0.06 0.01 -0.06 -0.04 1.87 1.72 1lb5A1 LYS 469 HB3 -0.08 0.00 -0.06 -0.04 1.79 1.61 1lb5A1 LYS 469 HG2 -0.03 0.05 -0.03 -0.04 1.46 1.41 1lb5A1 LYS 469 HG3 -0.02 -0.02 -0.08 -0.04 1.46 1.29 1lb5A1 LYS 469 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 1lb5A1 LYS 469 HD3 -0.03 -0.07 -0.00 -0.04 1.68 1.54 1lb5A1 LYS 469 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 1lb5A1 LYS 469 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1lb5A1 GLY 470 H -0.22 0.11 0.16 -0.55 8.43 7.93 1lb5A1 GLY 470 HA2 -0.63 0.28 0.99 -0.51 4.01 4.15 1lb5A1 GLY 470 HA3 -1.24 -0.01 0.22 -0.51 4.01 2.48 1lb5A1 PHE 471 H -0.10 0.59 0.34 -0.55 8.34 8.61 1lb5A1 PHE 471 HA -0.04 0.11 0.86 -0.75 4.62 4.80 1lb5A1 PHE 471 HB2 -0.40 -0.00 -0.19 -0.04 3.15 2.52 1lb5A1 PHE 471 HB3 -0.08 0.01 0.06 -0.04 3.06 3.01 1lb5A1 PHE 471 HD2 0.15 0.02 -0.02 -0.04 7.28 7.38 1lb5A1 PHE 471 HE2 0.09 0.01 -0.00 -0.04 7.38 7.44 1lb5A1 PHE 471 HZ 0.06 0.01 0.04 -0.04 7.32 7.40 1lb5A1 GLY 472 H -0.39 0.26 0.18 -0.55 8.43 7.93 1lb5A1 GLY 472 HA2 -0.35 0.05 0.41 -0.51 4.01 3.61 1lb5A1 GLY 472 HA3 -0.16 0.19 0.68 -0.51 4.01 4.20 1lb5A1 TYR 473 H -0.30 0.68 0.30 -0.55 8.29 8.42 1lb5A1 TYR 473 HA -0.13 0.16 1.03 -0.75 4.56 4.87 1lb5A1 TYR 473 HB2 0.15 -0.03 0.13 -0.04 3.06 3.27 1lb5A1 TYR 473 HB3 0.03 0.02 -0.16 -0.04 2.98 2.82 1lb5A1 TYR 473 HD2 0.00 0.04 -0.00 -0.04 7.15 7.15 1lb5A1 TYR 473 HE2 0.05 0.02 -0.07 -0.04 6.85 6.81 1lb5A1 VAL 474 H -0.01 0.21 0.12 -0.55 8.24 8.02 1lb5A1 VAL 474 HA 0.01 0.06 0.46 -0.75 4.13 3.91 1lb5A1 VAL 474 HB -0.01 0.01 0.08 -0.04 2.12 2.16 1lb5A1 VAL 474 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.82 1lb5A1 VAL 474 HG23 0.17 0.01 -0.02 -0.04 0.95 1.06 1lb5A1 THR 475 H -0.03 0.06 -0.19 -0.55 8.28 7.56 1lb5A1 THR 475 HA -0.22 0.23 0.76 -0.75 4.39 4.41 1lb5A1 THR 475 HB -1.24 -0.00 0.05 -0.04 4.32 3.08 1lb5A1 THR 475 HG23 -0.53 -0.00 -0.10 -0.04 1.22 0.54 1lb5A1 PHE 476 H 0.20 0.45 -0.16 -0.55 8.34 8.28 1lb5A1 PHE 476 HA -0.05 0.01 0.40 -0.75 4.62 4.22 1lb5A1 PHE 476 HB2 -0.05 -0.04 0.11 -0.04 3.15 3.13 1lb5A1 PHE 476 HB3 -0.04 0.11 -0.01 -0.04 3.06 3.08 1lb5A1 PHE 476 HD2 -0.22 -0.03 -0.11 -0.04 7.28 6.88 1lb5A1 PHE 476 HE2 -0.15 -0.03 -0.07 -0.04 7.38 7.08 1lb5A1 PHE 476 HZ -0.00 0.16 -0.16 -0.04 7.32 7.27 1lb5A1 MET 477 H 0.20 0.41 0.08 -0.55 8.47 8.61 1lb5A1 MET 477 HA -0.29 0.13 0.64 -0.75 4.52 4.25 1lb5A1 MET 477 HB2 -0.92 0.08 -0.20 -0.04 2.15 1.07 1lb5A1 MET 477 HB3 -0.21 -0.05 -0.03 -0.04 2.03 1.71 1lb5A1 MET 477 HG2 -0.40 0.12 -0.26 -0.04 2.63 2.04 1lb5A1 MET 477 HG3 -0.92 -0.01 0.05 -0.04 2.56 1.64 1lb5A1 MET 477 HE3 -0.37 -0.01 -0.12 -0.04 2.10 1.55 1lb5A1 HIS 478 H -0.17 0.16 0.11 -0.55 8.41 7.96 1lb5A1 HIS 478 HA -0.92 0.16 0.64 -0.75 4.63 3.75 1lb5A1 HIS 478 HB2 -0.76 0.07 0.10 -0.04 3.26 2.64 1lb5A1 HIS 478 HB3 -0.32 -0.09 0.11 -0.04 3.20 2.87 1lb5A1 HIS 478 HD2 -0.71 0.01 -0.05 -0.04 6.97 6.18 1lb5A1 HIS 478 HE1 -0.09 0.01 0.03 -0.04 7.75 7.65 1lb5A1 LEU 479 H -0.67 0.75 0.40 -0.55 8.37 8.31 1lb5A1 LEU 479 HA -0.09 0.05 0.38 -0.75 4.35 3.93 1lb5A1 LEU 479 HB2 -0.21 0.12 0.18 -0.04 1.64 1.69 1lb5A1 LEU 479 HB3 -0.04 -0.03 0.02 -0.04 1.64 1.55 1lb5A1 LEU 479 HG -0.15 0.02 -0.10 -0.04 1.64 1.37 1lb5A1 LEU 479 HD13 -0.07 -0.00 -0.08 -0.04 0.93 0.73 1lb5A1 LEU 479 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 1lb5A1 GLU 480 H 0.59 0.13 -0.27 -0.55 8.60 8.51 1lb5A1 GLU 480 HA 0.06 0.10 0.41 -0.75 4.29 4.10 1lb5A1 GLU 480 HB2 0.08 0.03 0.08 -0.04 2.09 2.23 1lb5A1 GLU 480 HB3 -0.06 0.01 -0.02 -0.04 1.99 1.87 1lb5A1 GLU 480 HG2 -0.02 -0.00 -0.04 -0.04 2.34 2.24 1lb5A1 GLU 480 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 1lb5A1 ALA 481 H -0.01 0.47 -0.37 -0.55 8.40 7.94 1lb5A1 ALA 481 HA 0.03 0.06 0.43 -0.75 4.34 4.10 1lb5A1 ALA 481 HB3 -0.10 0.03 0.07 -0.04 1.41 1.37 1lb5A1 LEU 482 H 0.00 0.44 -0.40 -0.55 8.37 7.87 1lb5A1 LEU 482 HA 0.21 0.02 0.44 -0.75 4.35 4.27 1lb5A1 LEU 482 HB2 0.05 0.24 0.10 -0.04 1.64 2.00 1lb5A1 LEU 482 HB3 0.08 -0.07 0.06 -0.04 1.64 1.67 1lb5A1 LEU 482 HG -0.06 0.01 0.02 -0.04 1.64 1.56 1lb5A1 LEU 482 HD13 0.16 -0.01 -0.02 -0.04 0.93 1.03 1lb5A1 LEU 482 HD23 -0.15 -0.02 -0.06 -0.04 0.89 0.62 1lb5A1 ARG 483 H 0.06 0.37 -0.34 -0.55 8.46 8.00 1lb5A1 ARG 483 HA 0.05 0.16 0.80 -0.75 4.34 4.60 1lb5A1 ARG 483 HB2 0.03 0.08 0.04 -0.04 1.90 2.02 1lb5A1 ARG 483 HB3 0.03 -0.03 0.13 -0.04 1.80 1.89 1lb5A1 ARG 483 HG2 0.04 0.02 -0.02 -0.04 1.67 1.66 1lb5A1 ARG 483 HG3 0.03 -0.02 0.00 -0.04 1.67 1.64 1lb5A1 ARG 483 HD2 0.05 0.08 -0.19 -0.04 3.22 3.12 1lb5A1 ARG 483 HD3 0.05 -0.02 -0.10 -0.04 3.22 3.11 1lb5A1 GLN 484 H 0.10 0.26 -0.31 -0.55 8.47 7.98 1lb5A1 GLN 484 HA 0.02 0.11 0.67 -0.75 4.36 4.40 1lb5A1 GLN 484 HB2 0.12 0.16 0.14 -0.04 2.15 2.53 1lb5A1 GLN 484 HB3 0.05 -0.04 0.08 -0.04 2.02 2.06 1lb5A1 GLN 484 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.35 1lb5A1 GLN 484 HG3 0.04 0.13 0.02 -0.04 2.39 2.54 1lb5A1 GLN 484 HE21 -0.01 -0.04 -0.08 -0.04 6.97 6.80 1lb5A1 GLN 484 HE22 -0.01 0.02 -0.10 -0.04 7.69 7.55 1lb5A1 ARG 485 H 0.09 0.25 -0.08 -0.55 8.46 8.17 1lb5A1 ARG 485 HA -0.12 0.17 0.64 -0.75 4.34 4.27 1lb5A1 ARG 485 HB2 -0.54 0.04 -0.05 -0.04 1.90 1.31 1lb5A1 ARG 485 HB3 -0.67 -0.12 0.01 -0.04 1.80 0.98 1lb5A1 ARG 485 HG2 -0.23 -0.02 0.01 -0.04 1.67 1.39 1lb5A1 ARG 485 HG3 -0.14 0.06 0.10 -0.04 1.67 1.65 1lb5A1 ARG 485 HD2 0.02 0.03 -0.76 -0.04 3.22 2.47 1lb5A1 ARG 485 HD3 0.12 -0.00 -0.15 -0.04 3.22 3.15 1lb5A1 THR 486 H -0.25 0.14 0.03 -0.55 8.28 7.65 1lb5A1 THR 486 HA -0.08 0.20 0.65 -0.75 4.39 4.41 1lb5A1 THR 486 HB -0.14 -0.07 -0.05 -0.04 4.32 4.02 1lb5A1 THR 486 HG23 -0.06 0.02 -0.08 -0.04 1.22 1.07 1lb5A1 PHE 487 H 0.01 0.50 -0.09 -0.55 8.34 8.21 1lb5A1 PHE 487 HA -0.06 0.09 0.65 -0.75 4.62 4.54 1lb5A1 PHE 487 HB2 -0.09 0.04 0.09 -0.04 3.15 3.16 1lb5A1 PHE 487 HB3 -0.12 -0.02 0.00 -0.04 3.06 2.88 1lb5A1 PHE 487 HD2 -0.04 0.15 -0.20 -0.04 7.28 7.15 1lb5A1 PHE 487 HE2 0.01 0.03 -0.05 -0.04 7.38 7.33 1lb5A1 PHE 487 HZ 0.03 0.10 -0.05 -0.04 7.32 7.35 1lb5A1 ILE 488 H 0.03 0.14 0.01 -0.55 8.25 7.89 1lb5A1 ILE 488 HA -0.10 0.33 0.78 -0.75 4.18 4.44 1lb5A1 ILE 488 HB 0.02 0.02 0.09 -0.04 1.89 1.98 1lb5A1 ILE 488 HG12 -0.32 0.03 -0.19 -0.04 1.49 0.97 1lb5A1 ILE 488 HG13 -0.03 -0.03 -0.08 -0.04 1.21 1.02 1lb5A1 ILE 488 HG23 0.03 -0.05 -0.27 -0.04 0.93 0.60 1lb5A1 ILE 488 HD13 0.21 -0.00 -0.10 -0.04 0.88 0.94 1lb5A1 LYS 489 H -0.04 0.70 0.25 -0.55 8.42 8.76 1lb5A1 LYS 489 HA -0.02 0.11 0.83 -0.75 4.32 4.48 1lb5A1 LYS 489 HB2 -0.04 0.12 -0.17 -0.04 1.87 1.74 1lb5A1 LYS 489 HB3 -0.03 0.03 0.06 -0.04 1.79 1.80 1lb5A1 LYS 489 HG2 -0.03 0.03 -0.04 -0.04 1.46 1.39 1lb5A1 LYS 489 HG3 -0.02 -0.08 -0.10 -0.04 1.46 1.22 1lb5A1 LYS 489 HD2 -0.03 -0.08 0.08 -0.04 1.69 1.63 1lb5A1 LYS 489 HD3 -0.04 0.20 0.01 -0.04 1.68 1.81 1lb5A1 LYS 489 HE2 -0.02 -0.08 0.01 -0.04 2.99 2.86 1lb5A1 LYS 489 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.93 1lb5A1 ASP 490 H -0.01 0.20 0.12 -0.55 8.40 8.17 1lb5A1 ASP 490 HA 0.00 0.04 0.32 -0.75 4.63 4.24 1lb5A1 ASP 490 HB2 -0.00 0.17 0.05 -0.04 2.71 2.88 1lb5A1 ASP 490 HB3 0.00 0.00 0.18 -0.04 2.70 2.84 1lb5A1 ASP 491 H 0.01 0.08 -0.35 -0.55 8.40 7.59 1lb5A1 ASP 491 HA 0.06 -0.00 0.18 -0.75 4.63 4.11 1lb5A1 ASP 491 HB2 0.02 0.02 -0.21 -0.04 2.71 2.50 1lb5A1 ASP 491 HB3 0.03 0.17 0.20 -0.04 2.70 3.05 1lb5A1 THR 492 H -0.01 0.37 -0.36 -0.55 8.28 7.72 1lb5A1 THR 492 HA 0.02 0.28 1.08 -0.75 4.39 5.01 1lb5A1 THR 492 HB -0.03 0.09 -0.01 -0.04 4.32 4.32 1lb5A1 THR 492 HG23 -0.04 -0.00 -0.34 -0.04 1.22 0.79 1lb5A1 LEU 493 H -0.18 0.63 0.31 -0.55 8.37 8.58 1lb5A1 LEU 493 HA -0.27 0.29 0.92 -0.75 4.35 4.54 1lb5A1 LEU 493 HB2 -1.25 -0.06 -0.00 -0.04 1.64 0.29 1lb5A1 LEU 493 HB3 -0.57 -0.01 0.15 -0.04 1.64 1.17 1lb5A1 LEU 493 HG -0.32 0.05 -0.21 -0.04 1.64 1.12 1lb5A1 LEU 493 HD13 -0.42 0.04 -0.07 -0.04 0.93 0.44 1lb5A1 LEU 493 HD23 -0.46 -0.01 -0.10 -0.04 0.89 0.28 1lb5A1 LEU 494 H -0.11 0.31 0.22 -0.55 8.37 8.24 1lb5A1 LEU 494 HA -0.12 0.28 1.03 -0.75 4.35 4.79 1lb5A1 LEU 494 HB2 -0.02 0.00 0.17 -0.04 1.64 1.75 1lb5A1 LEU 494 HB3 -0.04 -0.01 -0.06 -0.04 1.64 1.49 1lb5A1 LEU 494 HG -0.06 0.04 -0.16 -0.04 1.64 1.43 1lb5A1 LEU 494 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.78 1lb5A1 LEU 494 HD23 -0.06 0.01 -0.19 -0.04 0.89 0.61 1lb5A1 VAL 495 H -0.06 0.65 0.32 -0.55 8.24 8.59 1lb5A1 VAL 495 HA 0.01 0.29 1.15 -0.75 4.13 4.83 1lb5A1 VAL 495 HB 0.22 -0.03 0.15 -0.04 2.12 2.42 1lb5A1 VAL 495 HG13 0.15 -0.00 -0.18 -0.04 0.97 0.89 1lb5A1 VAL 495 HG23 -0.22 -0.00 -0.17 -0.04 0.95 0.52 1lb5A1 ARG 496 H 0.06 0.88 0.42 -0.55 8.46 9.27 1lb5A1 ARG 496 HA 0.03 0.28 1.03 -0.75 4.34 4.93 1lb5A1 ARG 496 HB2 0.03 -0.04 -0.02 -0.04 1.90 1.83 1lb5A1 ARG 496 HB3 0.06 -0.04 0.14 -0.04 1.80 1.91 1lb5A1 ARG 496 HG2 0.05 -0.01 -0.28 -0.04 1.67 1.39 1lb5A1 ARG 496 HG3 0.02 0.05 -0.10 -0.04 1.67 1.59 1lb5A1 ARG 496 HD2 0.02 -0.01 -0.10 -0.04 3.22 3.09 1lb5A1 ARG 496 HD3 0.04 -0.03 -0.12 -0.04 3.22 3.07 1lb5A1 CYS 497 H 0.05 0.64 0.33 -0.55 8.50 8.97 1lb5A1 CYS 497 HA 0.12 0.34 1.07 -0.75 4.58 5.35 1lb5A1 CYS 497 HB2 0.16 -0.01 -0.12 -0.04 2.97 2.95 1lb5A1 CYS 497 HB3 0.05 -0.04 0.13 -0.04 2.97 3.07 1lb5A1 GLU 498 H 0.11 0.60 0.28 -0.55 8.60 9.04 1lb5A1 GLU 498 HA 0.11 0.31 1.12 -0.75 4.29 5.07 1lb5A1 GLU 498 HB2 0.07 -0.02 -0.04 -0.04 2.09 2.06 1lb5A1 GLU 498 HB3 0.09 -0.08 0.15 -0.04 1.99 2.10 1lb5A1 GLU 498 HG2 0.08 0.01 -0.32 -0.04 2.34 2.08 1lb5A1 GLU 498 HG3 0.08 0.06 -0.15 -0.04 2.34 2.29 1lb5A1 VAL 499 H 0.14 0.67 0.33 -0.55 8.24 8.83 1lb5A1 VAL 499 HA 0.15 0.27 1.16 -0.75 4.13 4.96 1lb5A1 VAL 499 HB 0.17 -0.01 0.18 -0.04 2.12 2.42 1lb5A1 VAL 499 HG13 0.21 -0.01 -0.17 -0.04 0.97 0.96 1lb5A1 VAL 499 HG23 0.12 0.00 -0.16 -0.04 0.95 0.88 1lb5A1 SER 500 H 0.16 0.79 0.35 -0.55 8.46 9.22 1lb5A1 SER 500 HA 0.08 0.12 0.97 -0.75 4.49 4.90 1lb5A1 SER 500 HB2 0.06 0.02 -0.04 -0.04 3.95 3.95 1lb5A1 SER 500 HB3 0.07 -0.04 0.19 -0.04 3.93 4.11 1lb5A1 THR 501 H 0.06 0.19 0.06 -0.55 8.28 8.04 1lb5A1 THR 501 HA -0.15 0.26 0.54 -0.75 4.39 4.29 1lb5A1 THR 501 HB 0.02 0.01 0.12 -0.04 4.32 4.42 1lb5A1 THR 501 HG23 -0.08 0.03 0.09 -0.04 1.22 1.22