============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 11 1.040 42.617 25.866 20.723 -99.200 -91.000 TRP6 11 1.020 42.745 26.312 23.043 -99.200 -91.000 HIS 14 0.900 34.511 24.960 18.644 -99.200 -91.000 PHE 23 1.000 44.036 20.522 23.839 -99.200 -91.000 HIS 32 0.900 60.073 19.172 28.306 -99.200 -91.000 PHE 37 1.000 56.885 20.157 14.800 -99.200 -91.000 PHE 45 1.000 40.361 38.383 20.397 -99.200 -91.000 PHE 68 1.000 40.134 48.190 13.894 -99.200 -91.000 TYR 69 0.840 42.376 49.098 10.522 -99.200 -91.000 PHE 75 1.000 38.719 52.036 15.888 -99.200 -91.000 TYR 91 0.840 53.575 32.072 14.803 -99.200 -91.000 HIS 96 0.900 39.180 30.731 9.196 -99.200 -91.000 PHE 103 1.000 31.699 37.343 12.153 -99.200 -91.000 PHE 109 1.000 38.321 45.735 8.665 -99.200 -91.000 PHE 141 1.000 45.663 27.492 -10.385 -99.200 -91.000 PHE 152 1.000 52.708 38.233 1.181 -99.200 -91.000 TYR 153 0.840 49.292 47.881 -3.112 -99.200 -91.000 TYR 167 0.840 44.411 26.354 -1.327 -99.200 -91.000 TRP 171 1.040 37.064 23.717 -2.598 -99.200 -91.000 TRP6 171 1.020 38.344 21.789 -2.163 -99.200 -91.000 HIS 188 0.900 50.006 24.643 0.230 -99.200 -91.000 PHE 190 1.000 48.802 30.880 -8.915 -99.200 -91.000 TYR 199 0.840 57.267 40.692 -1.944 -99.200 -91.000 TYR 211 0.840 44.918 21.334 2.880 -99.200 -91.000 PHE 220 1.000 49.893 17.310 9.246 -99.200 -91.000 PHE 243 1.000 47.678 20.998 18.050 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b9bB1 ILE 501 HA 0.01 -0.06 0.16 -0.75 4.18 3.54 1b9bB1 ILE 501 HB 0.01 -0.04 -0.00 -0.04 1.89 1.81 1b9bB1 ILE 501 HG12 0.01 0.02 -0.01 -0.04 1.49 1.47 1b9bB1 ILE 501 HG13 0.01 -0.07 0.01 -0.04 1.21 1.12 1b9bB1 ILE 501 HG23 0.01 0.05 -0.13 -0.04 0.93 0.82 1b9bB1 ILE 501 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.81 1b9bB1 THR 502 H 0.02 0.08 0.03 -0.55 8.28 7.86 1b9bB1 THR 502 HA 0.02 0.12 0.69 -0.75 4.39 4.46 1b9bB1 THR 502 HB 0.02 -0.12 0.07 -0.04 4.32 4.25 1b9bB1 THR 502 HG23 0.03 0.00 -0.14 -0.04 1.22 1.07 1b9bB1 ARG 503 H 0.03 0.02 0.12 -0.55 8.46 8.08 1b9bB1 ARG 503 HA 0.04 -0.00 0.45 -0.75 4.34 4.07 1b9bB1 ARG 503 HB2 0.03 0.00 -0.42 -0.04 1.90 1.47 1b9bB1 ARG 503 HB3 0.04 -0.00 -0.05 -0.04 1.80 1.74 1b9bB1 ARG 503 HG2 0.04 0.02 -0.09 -0.04 1.67 1.60 1b9bB1 ARG 503 HG3 0.03 0.09 0.06 -0.04 1.67 1.80 1b9bB1 ARG 503 HD2 0.04 -0.14 -0.15 -0.04 3.22 2.94 1b9bB1 ARG 503 HD3 0.04 0.12 -0.41 -0.04 3.22 2.93 1b9bB1 LYS 504 H 0.06 0.14 0.13 -0.55 8.42 8.20 1b9bB1 LYS 504 HA 0.07 0.08 0.70 -0.75 4.32 4.42 1b9bB1 LYS 504 HB2 0.06 -0.07 0.07 -0.04 1.87 1.90 1b9bB1 LYS 504 HB3 0.08 0.01 0.16 -0.04 1.79 2.00 1b9bB1 LYS 504 HG2 0.13 0.11 -0.06 -0.04 1.46 1.60 1b9bB1 LYS 504 HG3 0.11 0.06 0.01 -0.04 1.46 1.61 1b9bB1 LYS 504 HD2 0.06 -0.04 -0.05 -0.04 1.69 1.62 1b9bB1 LYS 504 HD3 0.08 0.00 -0.05 -0.04 1.68 1.67 1b9bB1 LYS 504 HE2 0.08 -0.12 -0.33 -0.04 2.99 2.59 1b9bB1 LYS 504 HE3 0.06 0.03 -0.28 -0.04 2.99 2.77 1b9bB1 LEU 505 H 0.07 0.11 0.24 -0.55 8.37 8.24 1b9bB1 LEU 505 HA 0.03 0.30 0.51 -0.75 4.35 4.43 1b9bB1 LEU 505 HB2 -0.08 -0.10 0.08 -0.04 1.64 1.50 1b9bB1 LEU 505 HB3 -0.13 -0.08 0.06 -0.04 1.64 1.45 1b9bB1 LEU 505 HG -0.10 -0.02 0.02 -0.04 1.64 1.50 1b9bB1 LEU 505 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.85 1b9bB1 LEU 505 HD23 0.01 -0.00 0.10 -0.04 0.89 0.96 1b9bB1 ILE 506 H 0.03 0.43 0.37 -0.55 8.25 8.52 1b9bB1 ILE 506 HA 0.11 0.18 0.89 -0.75 4.18 4.60 1b9bB1 ILE 506 HB 0.05 -0.09 -0.05 -0.04 1.89 1.76 1b9bB1 ILE 506 HG12 0.06 -0.01 -0.04 -0.04 1.49 1.46 1b9bB1 ILE 506 HG13 0.08 0.22 -0.53 -0.04 1.21 0.94 1b9bB1 ILE 506 HG23 -0.07 -0.02 -0.29 -0.04 0.93 0.51 1b9bB1 ILE 506 HD13 0.10 -0.02 -0.11 -0.04 0.88 0.82 1b9bB1 LEU 507 H 0.11 0.85 0.29 -0.55 8.37 9.06 1b9bB1 LEU 507 HA 0.01 0.03 1.00 -0.75 4.35 4.63 1b9bB1 LEU 507 HB2 -0.09 -0.00 -0.09 -0.04 1.64 1.42 1b9bB1 LEU 507 HB3 0.10 0.04 0.14 -0.04 1.64 1.88 1b9bB1 LEU 507 HG -0.15 0.01 -0.26 -0.04 1.64 1.19 1b9bB1 LEU 507 HD13 -0.33 -0.00 -0.07 -0.04 0.93 0.48 1b9bB1 LEU 507 HD23 -0.41 0.01 -0.18 -0.04 0.89 0.26 1b9bB1 ALA 508 H 0.05 0.74 0.35 -0.55 8.40 8.99 1b9bB1 ALA 508 HA 0.09 0.25 1.15 -0.75 4.34 5.08 1b9bB1 ALA 508 HB3 -0.02 0.00 -0.08 -0.04 1.41 1.26 1b9bB1 GLY 509 H 0.06 0.80 0.32 -0.55 8.43 9.06 1b9bB1 GLY 509 HA2 0.16 0.17 1.00 -0.51 4.01 4.84 1b9bB1 GLY 509 HA3 -0.00 0.01 0.36 -0.51 4.01 3.87 1b9bB1 ASN 510 H 0.11 0.94 0.23 -0.55 8.53 9.26 1b9bB1 ASN 510 HA -0.01 0.15 0.78 -0.75 4.76 4.92 1b9bB1 ASN 510 HB2 0.06 0.02 -0.08 -0.04 2.88 2.84 1b9bB1 ASN 510 HB3 0.09 0.03 0.06 -0.04 2.79 2.94 1b9bB1 ASN 510 HD21 -0.18 -0.08 -0.05 -0.04 7.03 6.69 1b9bB1 ASN 510 HD22 0.13 0.01 -0.05 -0.04 7.74 7.78 1b9bB1 TRP 511 H 0.10 0.41 0.07 -0.55 7.97 8.00 1b9bB1 TRP 511 HA 0.01 0.05 0.22 -0.75 4.62 4.14 1b9bB1 TRP 511 HB2 -0.03 0.14 0.13 -0.04 3.23 3.43 1b9bB1 TRP 511 HB3 0.04 -0.15 -0.01 -0.04 3.23 3.08 1b9bB1 TRP 511 HD1 -0.11 -0.10 -0.32 -0.04 7.22 6.65 1b9bB1 TRP 511 HE1 -0.34 0.04 -0.01 -0.04 10.20 9.85 1b9bB1 TRP 511 HE3 0.01 -0.13 0.04 -0.04 7.59 7.47 1b9bB1 TRP 511 HZ2 -0.33 0.05 -0.05 -0.04 7.44 7.07 1b9bB1 TRP 511 HZ3 0.01 -0.09 -0.03 -0.04 7.13 6.98 1b9bB1 TRP 511 HH2 -0.07 0.03 -0.02 -0.04 7.19 7.10 1b9bB1 LYS 512 H 0.07 0.10 -0.27 -0.55 8.42 7.77 1b9bB1 LYS 512 HA -0.05 0.01 0.21 -0.75 4.32 3.73 1b9bB1 LYS 512 HB2 0.16 0.30 0.21 -0.04 1.87 2.50 1b9bB1 LYS 512 HB3 -0.05 -0.17 0.18 -0.04 1.79 1.70 1b9bB1 LYS 512 HG2 -0.05 -0.06 -0.10 -0.04 1.46 1.22 1b9bB1 LYS 512 HG3 0.10 0.34 -0.38 -0.04 1.46 1.48 1b9bB1 LYS 512 HD2 0.08 0.00 -0.04 -0.04 1.69 1.69 1b9bB1 LYS 512 HD3 -0.05 -0.06 -0.01 -0.04 1.68 1.52 1b9bB1 LYS 512 HE2 -0.09 -0.03 -0.03 -0.04 2.99 2.80 1b9bB1 LYS 512 HE3 0.07 0.04 -0.02 -0.04 2.99 3.04 1b9bB1 MET 513 H -0.17 0.14 0.08 -0.55 8.47 7.97 1b9bB1 MET 513 HA -0.07 0.07 0.62 -0.75 4.52 4.38 1b9bB1 MET 513 HB2 -0.10 -0.03 0.08 -0.04 2.15 2.07 1b9bB1 MET 513 HB3 -0.20 0.02 0.22 -0.04 2.03 2.03 1b9bB1 MET 513 HG2 -0.10 0.03 0.02 -0.04 2.63 2.53 1b9bB1 MET 513 HG3 -0.05 -0.02 -0.02 -0.04 2.56 2.43 1b9bB1 MET 513 HE3 -0.04 0.00 0.03 -0.04 2.10 2.05 1b9bB1 HIS 514 H 0.12 0.21 -0.03 -0.55 8.41 8.17 1b9bB1 HIS 514 HA 0.03 0.21 1.02 -0.75 4.63 5.13 1b9bB1 HIS 514 HB2 0.07 0.13 -0.13 -0.04 3.26 3.29 1b9bB1 HIS 514 HB3 -0.02 -0.05 -0.08 -0.04 3.20 3.00 1b9bB1 HIS 514 HD2 -0.01 -0.04 0.07 -0.04 6.97 6.95 1b9bB1 HIS 514 HE1 0.01 -0.08 -0.04 -0.04 7.75 7.60 1b9bB1 LYS 515 H 0.26 0.10 0.14 -0.55 8.42 8.36 1b9bB1 LYS 515 HA 0.08 0.32 1.33 -0.75 4.32 5.29 1b9bB1 LYS 515 HB2 0.33 0.02 0.02 -0.04 1.87 2.20 1b9bB1 LYS 515 HB3 0.07 -0.05 0.00 -0.04 1.79 1.77 1b9bB1 LYS 515 HG2 -0.08 0.08 -0.25 -0.04 1.46 1.17 1b9bB1 LYS 515 HG3 -0.08 -0.03 -0.17 -0.04 1.46 1.14 1b9bB1 LYS 515 HD2 -0.91 0.04 -0.08 -0.04 1.69 0.70 1b9bB1 LYS 515 HD3 -0.24 -0.04 -0.17 -0.04 1.68 1.18 1b9bB1 LYS 515 HE2 -0.69 0.01 0.00 -0.04 2.99 2.27 1b9bB1 LYS 515 HE3 -0.55 0.15 0.02 -0.04 2.99 2.57 1b9bB1 THR 516 H 0.06 0.11 0.21 -0.55 8.28 8.11 1b9bB1 THR 516 HA 0.07 0.22 0.74 -0.75 4.39 4.67 1b9bB1 THR 516 HB 0.04 -0.00 0.12 -0.04 4.32 4.44 1b9bB1 THR 516 HG23 0.03 0.06 -0.01 -0.04 1.22 1.26 1b9bB1 ILE 517 H 0.06 0.22 0.12 -0.55 8.25 8.10 1b9bB1 ILE 517 HA 0.09 0.09 0.30 -0.75 4.18 3.90 1b9bB1 ILE 517 HB 0.04 -0.00 0.08 -0.04 1.89 1.97 1b9bB1 ILE 517 HG12 0.05 -0.01 0.01 -0.04 1.49 1.50 1b9bB1 ILE 517 HG13 0.05 -0.05 0.07 -0.04 1.21 1.23 1b9bB1 ILE 517 HG23 0.04 0.02 -0.02 -0.04 0.93 0.93 1b9bB1 ILE 517 HD13 0.03 0.04 0.04 -0.04 0.88 0.95 1b9bB1 SER 518 H 0.04 0.01 -0.41 -0.55 8.46 7.56 1b9bB1 SER 518 HA 0.04 0.15 0.50 -0.75 4.49 4.43 1b9bB1 SER 518 HB2 0.02 0.08 0.02 -0.04 3.95 4.03 1b9bB1 SER 518 HB3 0.02 0.05 0.07 -0.04 3.93 4.03 1b9bB1 GLU 519 H 0.03 0.04 0.05 -0.55 8.60 8.17 1b9bB1 GLU 519 HA -0.00 0.05 0.38 -0.75 4.29 3.96 1b9bB1 GLU 519 HB2 0.01 -0.08 0.16 -0.04 2.09 2.14 1b9bB1 GLU 519 HB3 -0.06 0.08 0.09 -0.04 1.99 2.06 1b9bB1 GLU 519 HG2 -0.03 0.06 0.10 -0.04 2.34 2.44 1b9bB1 GLU 519 HG3 0.01 -0.10 0.16 -0.04 2.34 2.36 1b9bB1 ALA 520 H 0.10 0.53 -0.48 -0.55 8.40 8.01 1b9bB1 ALA 520 HA 0.17 0.04 0.38 -0.75 4.34 4.18 1b9bB1 ALA 520 HB3 0.31 0.00 -0.05 -0.04 1.41 1.63 1b9bB1 LYS 521 H 0.10 0.55 0.03 -0.55 8.42 8.55 1b9bB1 LYS 521 HA 0.09 0.00 0.32 -0.75 4.32 3.98 1b9bB1 LYS 521 HB2 0.05 0.04 0.20 -0.04 1.87 2.12 1b9bB1 LYS 521 HB3 0.05 -0.02 0.03 -0.04 1.79 1.81 1b9bB1 LYS 521 HG2 0.05 -0.05 -0.01 -0.04 1.46 1.41 1b9bB1 LYS 521 HG3 0.06 0.29 0.21 -0.04 1.46 1.98 1b9bB1 LYS 521 HD2 0.04 -0.09 -0.01 -0.04 1.69 1.58 1b9bB1 LYS 521 HD3 0.04 -0.04 0.00 -0.04 1.68 1.64 1b9bB1 LYS 521 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 1b9bB1 LYS 521 HE3 0.03 0.02 -0.01 -0.04 2.99 3.00 1b9bB1 LYS 522 H 0.07 0.42 -0.36 -0.55 8.42 8.00 1b9bB1 LYS 522 HA 0.06 0.03 0.42 -0.75 4.32 4.07 1b9bB1 LYS 522 HB2 0.04 0.05 0.20 -0.04 1.87 2.12 1b9bB1 LYS 522 HB3 0.04 -0.03 0.03 -0.04 1.79 1.79 1b9bB1 LYS 522 HG2 0.03 -0.02 -0.01 -0.04 1.46 1.42 1b9bB1 LYS 522 HG3 0.03 0.27 -0.03 -0.04 1.46 1.70 1b9bB1 LYS 522 HD2 -0.00 -0.06 -0.06 -0.04 1.69 1.53 1b9bB1 LYS 522 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1b9bB1 LYS 522 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 1b9bB1 LYS 522 HE3 0.01 -0.09 -0.15 -0.04 2.99 2.72 1b9bB1 PHE 523 H 0.15 0.43 0.11 -0.55 8.34 8.49 1b9bB1 PHE 523 HA -0.05 -0.06 0.36 -0.75 4.62 4.11 1b9bB1 PHE 523 HB2 -0.19 0.00 0.20 -0.04 3.15 3.12 1b9bB1 PHE 523 HB3 -0.18 0.06 0.17 -0.04 3.06 3.07 1b9bB1 PHE 523 HD2 -0.48 -0.11 0.09 -0.04 7.28 6.74 1b9bB1 PHE 523 HE2 -0.33 0.03 0.09 -0.04 7.38 7.13 1b9bB1 PHE 523 HZ -0.13 0.00 -0.13 -0.04 7.32 7.02 1b9bB1 VAL 524 H 0.10 0.57 -0.30 -0.55 8.24 8.07 1b9bB1 VAL 524 HA -0.13 -0.01 0.39 -0.75 4.13 3.63 1b9bB1 VAL 524 HB 0.07 0.07 0.08 -0.04 2.12 2.30 1b9bB1 VAL 524 HG13 0.01 0.01 -0.15 -0.04 0.97 0.80 1b9bB1 VAL 524 HG23 0.20 0.02 -0.01 -0.04 0.95 1.11 1b9bB1 SER 525 H 0.06 0.52 0.03 -0.55 8.46 8.51 1b9bB1 SER 525 HA 0.04 0.07 0.44 -0.75 4.49 4.28 1b9bB1 SER 525 HB2 0.05 0.03 0.20 -0.04 3.95 4.19 1b9bB1 SER 525 HB3 0.04 -0.06 0.05 -0.04 3.93 3.91 1b9bB1 LEU 526 H 0.08 0.50 -0.14 -0.55 8.37 8.26 1b9bB1 LEU 526 HA 0.07 -0.03 0.35 -0.75 4.35 3.98 1b9bB1 LEU 526 HB2 0.11 -0.07 0.05 -0.04 1.64 1.69 1b9bB1 LEU 526 HB3 0.21 0.32 0.17 -0.04 1.64 2.29 1b9bB1 LEU 526 HG 0.19 0.02 -0.17 -0.04 1.64 1.64 1b9bB1 LEU 526 HD13 0.07 -0.02 -0.00 -0.04 0.93 0.93 1b9bB1 LEU 526 HD23 0.17 -0.02 0.00 -0.04 0.89 1.00 1b9bB1 LEU 527 H 0.05 0.51 -0.15 -0.55 8.37 8.23 1b9bB1 LEU 527 HA 0.08 -0.12 0.46 -0.75 4.35 4.01 1b9bB1 LEU 527 HB2 -0.07 0.21 0.20 -0.04 1.64 1.94 1b9bB1 LEU 527 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.58 1b9bB1 LEU 527 HG 0.15 -0.11 0.01 -0.04 1.64 1.66 1b9bB1 LEU 527 HD13 0.25 0.12 0.03 -0.04 0.93 1.29 1b9bB1 LEU 527 HD23 -0.44 0.00 -0.06 -0.04 0.89 0.35 1b9bB1 VAL 528 H 0.02 0.71 0.06 -0.55 8.24 8.48 1b9bB1 VAL 528 HA 0.02 -0.05 0.31 -0.75 4.13 3.65 1b9bB1 VAL 528 HB 0.04 0.06 0.15 -0.04 2.12 2.33 1b9bB1 VAL 528 HG13 0.04 -0.03 0.03 -0.04 0.97 0.98 1b9bB1 VAL 528 HG23 0.01 0.13 0.06 -0.04 0.95 1.11 1b9bB1 ASN 529 H 0.06 0.31 -0.66 -0.55 8.53 7.69 1b9bB1 ASN 529 HA 0.12 0.12 0.79 -0.75 4.76 5.04 1b9bB1 ASN 529 HB2 0.05 0.11 0.11 -0.04 2.88 3.10 1b9bB1 ASN 529 HB3 0.03 -0.09 0.00 -0.04 2.79 2.69 1b9bB1 ASN 529 HD21 0.04 -0.06 -0.05 -0.04 7.03 6.91 1b9bB1 ASN 529 HD22 0.04 0.18 -0.05 -0.04 7.74 7.88 1b9bB1 GLU 530 H 0.06 0.45 0.22 -0.55 8.60 8.79 1b9bB1 GLU 530 HA 0.05 -0.02 0.47 -0.75 4.29 4.04 1b9bB1 GLU 530 HB2 0.08 -0.03 0.22 -0.04 2.09 2.31 1b9bB1 GLU 530 HB3 0.06 -0.06 0.04 -0.04 1.99 1.99 1b9bB1 GLU 530 HG2 0.07 0.36 0.10 -0.04 2.34 2.83 1b9bB1 GLU 530 HG3 0.09 -0.11 -0.04 -0.04 2.34 2.23 1b9bB1 LEU 531 H 0.06 0.42 -0.02 -0.55 8.37 8.29 1b9bB1 LEU 531 HA 0.03 0.04 0.65 -0.75 4.35 4.31 1b9bB1 LEU 531 HB2 0.02 0.08 0.15 -0.04 1.64 1.84 1b9bB1 LEU 531 HB3 -0.03 -0.02 0.11 -0.04 1.64 1.66 1b9bB1 LEU 531 HG 0.03 -0.02 -0.03 -0.04 1.64 1.59 1b9bB1 LEU 531 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.75 1b9bB1 LEU 531 HD23 0.10 -0.02 0.03 -0.04 0.89 0.97 1b9bB1 HIS 532 H 0.12 0.37 -0.32 -0.55 8.41 8.04 1b9bB1 HIS 532 HA -0.01 0.24 0.71 -0.75 4.63 4.80 1b9bB1 HIS 532 HB2 0.00 0.19 0.14 -0.04 3.26 3.55 1b9bB1 HIS 532 HB3 -0.00 -0.09 0.14 -0.04 3.20 3.21 1b9bB1 HIS 532 HD2 0.00 0.08 0.09 -0.04 6.97 7.10 1b9bB1 HIS 532 HE1 -0.00 -0.05 -0.03 -0.04 7.75 7.63 1b9bB1 ASP 533 H 0.10 0.09 0.08 -0.55 8.40 8.12 1b9bB1 ASP 533 HA 0.04 0.20 0.60 -0.75 4.63 4.71 1b9bB1 ASP 533 HB2 0.10 0.00 0.10 -0.04 2.71 2.87 1b9bB1 ASP 533 HB3 0.04 -0.02 0.05 -0.04 2.70 2.72 1b9bB1 VAL 534 H -0.05 0.04 -0.48 -0.55 8.24 7.19 1b9bB1 VAL 534 HA -0.13 -0.07 0.38 -0.75 4.13 3.56 1b9bB1 VAL 534 HB -0.19 0.16 0.03 -0.04 2.12 2.08 1b9bB1 VAL 534 HG13 -0.61 0.00 -0.16 -0.04 0.97 0.16 1b9bB1 VAL 534 HG23 -0.05 -0.03 -0.03 -0.04 0.95 0.80 1b9bB1 LYS 535 H -0.12 0.06 0.30 -0.55 8.42 8.11 1b9bB1 LYS 535 HA -0.15 0.29 0.83 -0.75 4.32 4.53 1b9bB1 LYS 535 HB2 -0.05 -0.06 0.12 -0.04 1.87 1.84 1b9bB1 LYS 535 HB3 -0.07 0.07 0.07 -0.04 1.79 1.81 1b9bB1 LYS 535 HG2 -0.08 0.06 -0.43 -0.04 1.46 0.97 1b9bB1 LYS 535 HG3 -0.05 0.00 0.15 -0.04 1.46 1.52 1b9bB1 LYS 535 HD2 -0.03 0.00 0.00 -0.04 1.69 1.62 1b9bB1 LYS 535 HD3 -0.02 -0.08 0.03 -0.04 1.68 1.57 1b9bB1 LYS 535 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 1b9bB1 LYS 535 HE3 -0.04 0.05 0.01 -0.04 2.99 2.98 1b9bB1 GLU 536 H -0.16 0.03 0.10 -0.55 8.60 8.02 1b9bB1 GLU 536 HA 0.03 0.17 0.71 -0.75 4.29 4.45 1b9bB1 GLU 536 HB2 0.19 0.04 0.06 -0.04 2.09 2.35 1b9bB1 GLU 536 HB3 0.07 -0.07 0.10 -0.04 1.99 2.05 1b9bB1 GLU 536 HG2 0.00 0.02 0.06 -0.04 2.34 2.38 1b9bB1 GLU 536 HG3 0.11 0.05 0.02 -0.04 2.34 2.49 1b9bB1 PHE 537 H -0.26 0.23 -0.26 -0.55 8.34 7.50 1b9bB1 PHE 537 HA 0.02 0.13 0.31 -0.75 4.62 4.32 1b9bB1 PHE 537 HB2 0.02 0.20 -0.00 -0.04 3.15 3.33 1b9bB1 PHE 537 HB3 0.02 0.14 -0.13 -0.04 3.06 3.05 1b9bB1 PHE 537 HD2 0.01 0.04 -0.43 -0.04 7.28 6.86 1b9bB1 PHE 537 HE2 -0.02 -0.03 -0.24 -0.04 7.38 7.05 1b9bB1 PHE 537 HZ -0.02 0.16 -0.08 -0.04 7.32 7.34 1b9bB1 GLU 538 H 0.33 0.47 0.14 -0.55 8.60 8.99 1b9bB1 GLU 538 HA -0.01 0.26 1.14 -0.75 4.29 4.93 1b9bB1 GLU 538 HB2 0.05 -0.02 0.07 -0.04 2.09 2.15 1b9bB1 GLU 538 HB3 0.01 0.04 -0.07 -0.04 1.99 1.93 1b9bB1 GLU 538 HG2 0.05 0.10 -0.21 -0.04 2.34 2.24 1b9bB1 GLU 538 HG3 0.10 -0.05 -0.21 -0.04 2.34 2.13 1b9bB1 ILE 539 H -0.01 0.29 0.18 -0.55 8.25 8.16 1b9bB1 ILE 539 HA 0.16 0.25 0.92 -0.75 4.18 4.76 1b9bB1 ILE 539 HB 0.08 -0.03 0.08 -0.04 1.89 1.98 1b9bB1 ILE 539 HG12 0.00 -0.03 -0.05 -0.04 1.49 1.37 1b9bB1 ILE 539 HG13 0.12 -0.03 -0.23 -0.04 1.21 1.04 1b9bB1 ILE 539 HG23 0.27 -0.02 -0.05 -0.04 0.93 1.08 1b9bB1 ILE 539 HD13 -0.20 -0.00 -0.01 -0.04 0.88 0.62 1b9bB1 VAL 540 H 0.11 0.64 0.40 -0.55 8.24 8.84 1b9bB1 VAL 540 HA -0.05 0.31 1.07 -0.75 4.13 4.71 1b9bB1 VAL 540 HB -0.17 -0.10 0.00 -0.04 2.12 1.81 1b9bB1 VAL 540 HG13 -0.13 -0.01 -0.38 -0.04 0.97 0.41 1b9bB1 VAL 540 HG23 -0.58 0.01 -0.31 -0.04 0.95 0.02 1b9bB1 VAL 541 H -0.09 0.74 0.32 -0.55 8.24 8.66 1b9bB1 VAL 541 HA -0.15 0.07 0.97 -0.75 4.13 4.26 1b9bB1 VAL 541 HB -0.20 -0.05 0.03 -0.04 2.12 1.85 1b9bB1 VAL 541 HG13 -0.08 -0.00 -0.13 -0.04 0.97 0.73 1b9bB1 VAL 541 HG23 -0.14 0.05 0.02 -0.04 0.95 0.83 1b9bB1 CYS 542 H -0.63 0.30 0.21 -0.55 8.50 7.84 1b9bB1 CYS 542 HA -0.42 0.58 1.16 -0.75 4.58 5.15 1b9bB1 CYS 542 HB2 -0.24 -0.08 0.26 -0.04 2.97 2.87 1b9bB1 CYS 542 HB3 -0.25 -0.09 -0.18 -0.04 2.97 2.41 1b9bB1 PRO 543 HA -0.78 0.03 0.60 -0.51 4.44 3.79 1b9bB1 PRO 543 HB2 -0.32 0.04 -0.03 -0.04 2.28 1.93 1b9bB1 PRO 543 HB3 -1.63 -0.03 0.04 -0.04 2.02 0.35 1b9bB1 PRO 543 HG2 -0.35 0.00 -0.10 -0.04 2.03 1.54 1b9bB1 PRO 543 HG3 -0.44 0.06 0.00 -0.04 2.03 1.61 1b9bB1 PRO 543 HD2 -0.49 0.31 0.19 -0.04 3.68 3.65 1b9bB1 PRO 543 HD3 -0.99 0.05 -0.22 -0.04 3.65 2.45 1b9bB1 PRO 544 HA -0.30 0.06 0.47 -0.51 4.44 4.16 1b9bB1 PRO 544 HB2 0.01 -0.09 0.04 -0.04 2.28 2.20 1b9bB1 PRO 544 HB3 -0.05 0.02 0.11 -0.04 2.02 2.05 1b9bB1 PRO 544 HG2 0.10 -0.00 0.17 -0.04 2.03 2.26 1b9bB1 PRO 544 HG3 0.01 0.34 0.19 -0.04 2.03 2.53 1b9bB1 PRO 544 HD2 0.14 0.09 0.20 -0.04 3.68 4.06 1b9bB1 PRO 544 HD3 0.20 0.14 0.26 -0.04 3.65 4.21 1b9bB1 PHE 545 H -0.44 0.14 0.14 -0.55 8.34 7.63 1b9bB1 PHE 545 HA -0.06 0.13 0.31 -0.75 4.62 4.25 1b9bB1 PHE 545 HB2 -0.04 -0.08 0.11 -0.04 3.15 3.11 1b9bB1 PHE 545 HB3 -0.03 0.05 -0.03 -0.04 3.06 3.01 1b9bB1 PHE 545 HD2 -0.05 0.01 0.03 -0.04 7.28 7.23 1b9bB1 PHE 545 HE2 -0.05 0.08 0.01 -0.04 7.38 7.37 1b9bB1 PHE 545 HZ -0.03 0.09 -0.15 -0.04 7.32 7.18 1b9bB1 THR 546 H 0.13 0.06 -0.18 -0.55 8.28 7.74 1b9bB1 THR 546 HA 0.07 0.06 0.35 -0.75 4.39 4.11 1b9bB1 THR 546 HB 0.05 -0.00 0.04 -0.04 4.32 4.36 1b9bB1 THR 546 HG23 0.06 0.00 0.04 -0.04 1.22 1.29 1b9bB1 ALA 547 H 0.03 0.34 -0.46 -0.55 8.40 7.76 1b9bB1 ALA 547 HA 0.04 0.12 0.91 -0.75 4.34 4.65 1b9bB1 ALA 547 HB3 0.08 -0.02 0.01 -0.04 1.41 1.44 1b9bB1 LEU 548 H 0.02 0.47 -0.13 -0.55 8.37 8.18 1b9bB1 LEU 548 HA -0.07 0.19 0.71 -0.75 4.35 4.42 1b9bB1 LEU 548 HB2 0.03 -0.00 0.11 -0.04 1.64 1.74 1b9bB1 LEU 548 HB3 -0.02 0.06 -0.08 -0.04 1.64 1.55 1b9bB1 LEU 548 HG -0.01 0.03 -0.20 -0.04 1.64 1.41 1b9bB1 LEU 548 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.92 1b9bB1 LEU 548 HD23 -0.17 0.04 -0.16 -0.04 0.89 0.56 1b9bB1 SER 549 H 0.01 0.15 0.08 -0.55 8.46 8.16 1b9bB1 SER 549 HA 0.00 0.18 0.41 -0.75 4.49 4.33 1b9bB1 SER 549 HB2 0.01 0.04 0.13 -0.04 3.95 4.09 1b9bB1 SER 549 HB3 0.01 -0.05 0.12 -0.04 3.93 3.98 1b9bB1 GLU 550 H 0.02 0.04 -0.31 -0.55 8.60 7.80 1b9bB1 GLU 550 HA 0.02 0.11 0.43 -0.75 4.29 4.10 1b9bB1 GLU 550 HB2 0.03 -0.05 0.09 -0.04 2.09 2.12 1b9bB1 GLU 550 HB3 0.04 0.04 0.03 -0.04 1.99 2.06 1b9bB1 GLU 550 HG2 0.04 -0.04 0.02 -0.04 2.34 2.32 1b9bB1 GLU 550 HG3 0.03 0.05 0.00 -0.04 2.34 2.39 1b9bB1 VAL 551 H 0.02 0.20 -0.18 -0.55 8.24 7.73 1b9bB1 VAL 551 HA 0.03 0.00 0.31 -0.75 4.13 3.72 1b9bB1 VAL 551 HB -0.06 0.14 0.12 -0.04 2.12 2.28 1b9bB1 VAL 551 HG13 -0.06 0.01 -0.15 -0.04 0.97 0.72 1b9bB1 VAL 551 HG23 0.08 -0.03 -0.02 -0.04 0.95 0.94 1b9bB1 GLY 552 H -0.01 0.39 -0.56 -0.55 8.43 7.70 1b9bB1 GLY 552 HA2 -0.02 0.03 0.31 -0.51 4.01 3.82 1b9bB1 GLY 552 HA3 -0.01 0.09 0.30 -0.51 4.01 3.88 1b9bB1 GLU 553 H 0.00 0.41 -0.14 -0.55 8.60 8.33 1b9bB1 GLU 553 HA 0.00 0.10 0.68 -0.75 4.29 4.32 1b9bB1 GLU 553 HB2 0.01 0.05 0.16 -0.04 2.09 2.27 1b9bB1 GLU 553 HB3 0.01 -0.04 0.10 -0.04 1.99 2.02 1b9bB1 GLU 553 HG2 0.00 0.01 0.05 -0.04 2.34 2.37 1b9bB1 GLU 553 HG3 0.00 0.14 0.10 -0.04 2.34 2.55 1b9bB1 ILE 554 H 0.01 0.30 -0.17 -0.55 8.25 7.85 1b9bB1 ILE 554 HA 0.02 0.03 0.44 -0.75 4.18 3.91 1b9bB1 ILE 554 HB 0.02 0.10 0.07 -0.04 1.89 2.04 1b9bB1 ILE 554 HG12 0.03 -0.02 0.03 -0.04 1.49 1.48 1b9bB1 ILE 554 HG13 0.03 0.14 0.04 -0.04 1.21 1.38 1b9bB1 ILE 554 HG23 0.03 -0.02 -0.00 -0.04 0.93 0.89 1b9bB1 ILE 554 HD13 0.05 -0.03 0.05 -0.04 0.88 0.90 1b9bB1 LEU 555 H 0.00 0.18 -0.71 -0.55 8.37 7.29 1b9bB1 LEU 555 HA -0.00 0.13 0.91 -0.75 4.35 4.63 1b9bB1 LEU 555 HB2 -0.01 0.11 0.01 -0.04 1.64 1.70 1b9bB1 LEU 555 HB3 -0.01 0.06 -0.02 -0.04 1.64 1.63 1b9bB1 LEU 555 HG -0.01 0.06 -0.09 -0.04 1.64 1.55 1b9bB1 LEU 555 HD13 -0.00 0.06 -0.32 -0.04 0.93 0.62 1b9bB1 LEU 555 HD23 -0.04 -0.04 -0.26 -0.04 0.89 0.52 1b9bB1 SER 556 H 0.00 0.15 -0.00 -0.55 8.46 8.06 1b9bB1 SER 556 HA -0.00 0.02 0.44 -0.75 4.49 4.19 1b9bB1 SER 556 HB2 0.00 0.05 0.28 -0.04 3.95 4.23 1b9bB1 SER 556 HB3 0.00 -0.05 0.11 -0.04 3.93 3.95 1b9bB1 GLY 557 H -0.01 0.21 0.33 -0.55 8.43 8.42 1b9bB1 GLY 557 HA2 -0.01 -0.06 0.42 -0.51 4.01 3.85 1b9bB1 GLY 557 HA3 -0.00 0.09 0.85 -0.51 4.01 4.44 1b9bB1 ARG 558 H -0.01 0.61 -0.17 -0.55 8.46 8.33 1b9bB1 ARG 558 HA -0.05 0.05 0.56 -0.75 4.34 4.14 1b9bB1 ARG 558 HB2 -0.02 0.08 0.15 -0.04 1.90 2.07 1b9bB1 ARG 558 HB3 -0.03 -0.14 0.25 -0.04 1.80 1.84 1b9bB1 ARG 558 HG2 0.00 0.02 -0.28 -0.04 1.67 1.36 1b9bB1 ARG 558 HG3 0.01 0.10 0.07 -0.04 1.67 1.81 1b9bB1 ARG 558 HD2 0.03 -0.00 0.02 -0.04 3.22 3.22 1b9bB1 ARG 558 HD3 -0.01 0.02 -0.14 -0.04 3.22 3.06 1b9bB1 ASN 559 H -0.08 0.09 0.24 -0.55 8.53 8.22 1b9bB1 ASN 559 HA -0.06 0.15 0.70 -0.75 4.76 4.80 1b9bB1 ASN 559 HB2 -0.10 0.03 0.10 -0.04 2.88 2.86 1b9bB1 ASN 559 HB3 -0.13 0.00 0.12 -0.04 2.79 2.74 1b9bB1 ASN 559 HD21 -0.07 0.42 0.21 -0.04 7.03 7.55 1b9bB1 ASN 559 HD22 -0.12 -0.03 0.04 -0.04 7.74 7.58 1b9bB1 ILE 560 H -0.03 -0.00 0.11 -0.55 8.25 7.77 1b9bB1 ILE 560 HA -0.01 0.06 0.53 -0.75 4.18 4.00 1b9bB1 ILE 560 HB -0.01 -0.01 0.03 -0.04 1.89 1.87 1b9bB1 ILE 560 HG12 0.01 0.01 0.04 -0.04 1.49 1.50 1b9bB1 ILE 560 HG13 -0.01 0.03 0.09 -0.04 1.21 1.27 1b9bB1 ILE 560 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 1b9bB1 ILE 560 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.75 1b9bB1 LYS 561 H -0.00 0.52 0.42 -0.55 8.42 8.80 1b9bB1 LYS 561 HA 0.01 0.25 1.01 -0.75 4.32 4.84 1b9bB1 LYS 561 HB2 0.03 -0.05 0.10 -0.04 1.87 1.90 1b9bB1 LYS 561 HB3 0.14 -0.03 0.08 -0.04 1.79 1.94 1b9bB1 LYS 561 HG2 0.05 0.10 -0.06 -0.04 1.46 1.51 1b9bB1 LYS 561 HG3 0.03 0.11 0.03 -0.04 1.46 1.58 1b9bB1 LYS 561 HD2 0.20 -0.07 -0.04 -0.04 1.69 1.73 1b9bB1 LYS 561 HD3 0.22 -0.02 -0.01 -0.04 1.68 1.82 1b9bB1 LYS 561 HE2 0.05 0.04 0.00 -0.04 2.99 3.04 1b9bB1 LYS 561 HE3 0.05 0.05 0.01 -0.04 2.99 3.05 1b9bB1 LEU 562 H 0.02 0.25 0.24 -0.55 8.37 8.33 1b9bB1 LEU 562 HA -0.08 0.14 0.74 -0.75 4.35 4.40 1b9bB1 LEU 562 HB2 -0.02 0.17 0.18 -0.04 1.64 1.93 1b9bB1 LEU 562 HB3 -0.02 -0.13 0.02 -0.04 1.64 1.47 1b9bB1 LEU 562 HG -0.06 0.02 -0.10 -0.04 1.64 1.46 1b9bB1 LEU 562 HD13 -0.03 0.03 -0.23 -0.04 0.93 0.66 1b9bB1 LEU 562 HD23 -0.14 -0.01 0.02 -0.04 0.89 0.71 1b9bB1 GLY 563 H -0.15 0.54 0.45 -0.55 8.43 8.73 1b9bB1 GLY 563 HA2 0.03 0.21 1.04 -0.51 4.01 4.78 1b9bB1 GLY 563 HA3 -0.02 -0.05 0.21 -0.51 4.01 3.65 1b9bB1 ALA 564 H -0.02 0.61 0.37 -0.55 8.40 8.82 1b9bB1 ALA 564 HA -0.20 0.22 0.84 -0.75 4.34 4.44 1b9bB1 ALA 564 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 1b9bB1 GLN 565 H -0.39 0.15 0.14 -0.55 8.47 7.82 1b9bB1 GLN 565 HA -0.10 0.14 0.73 -0.75 4.36 4.38 1b9bB1 GLN 565 HB2 -0.36 -0.03 0.04 -0.04 2.15 1.76 1b9bB1 GLN 565 HB3 -0.17 -0.07 0.11 -0.04 2.02 1.85 1b9bB1 GLN 565 HG2 -0.14 -0.04 -0.03 -0.04 2.40 2.15 1b9bB1 GLN 565 HG3 -0.25 0.14 -0.18 -0.04 2.39 2.05 1b9bB1 GLN 565 HE21 -0.08 0.20 -0.04 -0.04 6.97 7.01 1b9bB1 GLN 565 HE22 -0.27 0.47 -0.25 -0.04 7.69 7.60 1b9bB1 ASN 566 H -0.04 0.20 -0.09 -0.55 8.53 8.06 1b9bB1 ASN 566 HA 0.06 0.22 0.38 -0.75 4.76 4.67 1b9bB1 ASN 566 HB2 0.00 0.24 0.05 -0.04 2.88 3.13 1b9bB1 ASN 566 HB3 0.13 -0.11 -0.19 -0.04 2.79 2.59 1b9bB1 ASN 566 HD21 0.08 0.02 -0.06 -0.04 7.03 7.03 1b9bB1 ASN 566 HD22 0.12 -0.05 -0.10 -0.04 7.74 7.66 1b9bB1 VAL 567 H 0.13 0.30 0.18 -0.55 8.24 8.30 1b9bB1 VAL 567 HA 0.13 0.08 0.54 -0.75 4.13 4.12 1b9bB1 VAL 567 HB 0.05 -0.00 -0.17 -0.04 2.12 1.95 1b9bB1 VAL 567 HG13 0.02 0.11 -0.08 -0.04 0.97 0.98 1b9bB1 VAL 567 HG23 0.08 -0.01 -0.39 -0.04 0.95 0.59 1b9bB1 PHE 568 H 0.08 0.61 0.30 -0.55 8.34 8.78 1b9bB1 PHE 568 HA -0.13 0.13 0.86 -0.75 4.62 4.72 1b9bB1 PHE 568 HB2 -0.20 -0.06 0.02 -0.04 3.15 2.88 1b9bB1 PHE 568 HB3 -0.27 0.08 -0.04 -0.04 3.06 2.79 1b9bB1 PHE 568 HD2 -0.43 0.04 -0.05 -0.04 7.28 6.80 1b9bB1 PHE 568 HE2 -1.19 0.02 -0.05 -0.04 7.38 6.13 1b9bB1 PHE 568 HZ -0.95 0.04 -0.03 -0.04 7.32 6.33 1b9bB1 TYR 569 H -2.00 0.10 0.08 -0.55 8.29 5.92 1b9bB1 TYR 569 HA -0.29 0.24 0.61 -0.75 4.56 4.37 1b9bB1 TYR 569 HB2 -0.35 0.08 0.01 -0.04 3.06 2.75 1b9bB1 TYR 569 HB3 -0.41 -0.01 -0.31 -0.04 2.98 2.21 1b9bB1 TYR 569 HD2 -0.63 0.04 -0.16 -0.04 7.15 6.37 1b9bB1 TYR 569 HE2 -0.88 -0.01 -0.01 -0.04 6.85 5.91 1b9bB1 GLU 570 H -0.65 -0.02 -0.26 -0.55 8.60 7.13 1b9bB1 GLU 570 HA -0.03 0.22 0.74 -0.75 4.29 4.47 1b9bB1 GLU 570 HB2 -0.00 -0.03 -0.12 -0.04 2.09 1.89 1b9bB1 GLU 570 HB3 0.12 -0.03 0.05 -0.04 1.99 2.09 1b9bB1 GLU 570 HG2 -0.51 -0.08 -0.15 -0.04 2.34 1.56 1b9bB1 GLU 570 HG3 -0.02 0.01 -0.08 -0.04 2.34 2.22 1b9bB1 ASP 571 H 0.04 0.15 0.17 -0.55 8.40 8.21 1b9bB1 ASP 571 HA 0.01 0.08 0.69 -0.75 4.63 4.66 1b9bB1 ASP 571 HB2 0.03 0.01 0.11 -0.04 2.71 2.82 1b9bB1 ASP 571 HB3 0.01 -0.00 0.05 -0.04 2.70 2.72 1b9bB1 GLN 572 H 0.11 0.21 0.08 -0.55 8.47 8.33 1b9bB1 GLN 572 HA 0.09 0.08 0.35 -0.75 4.36 4.13 1b9bB1 GLN 572 HB2 0.03 -0.02 0.08 -0.04 2.15 2.20 1b9bB1 GLN 572 HB3 0.03 0.21 -0.13 -0.04 2.02 2.09 1b9bB1 GLN 572 HG2 0.05 -0.10 -0.15 -0.04 2.40 2.15 1b9bB1 GLN 572 HG3 0.04 0.00 -0.32 -0.04 2.39 2.08 1b9bB1 GLN 572 HE21 0.01 0.04 -0.06 -0.04 6.97 6.92 1b9bB1 GLN 572 HE22 0.02 -0.03 -0.09 -0.04 7.69 7.55 1b9bB1 GLY 573 H 0.08 0.27 0.14 -0.55 8.43 8.37 1b9bB1 GLY 573 HA2 -0.02 0.07 0.27 -0.51 4.01 3.81 1b9bB1 GLY 573 HA3 0.09 0.17 0.63 -0.51 4.01 4.39 1b9bB1 ALA 574 H -0.45 0.20 0.07 -0.55 8.40 7.67 1b9bB1 ALA 574 HA -0.24 0.08 0.51 -0.75 4.34 3.94 1b9bB1 ALA 574 HB3 -0.30 0.02 0.16 -0.04 1.41 1.26 1b9bB1 PHE 575 H -0.13 0.44 0.02 -0.55 8.34 8.12 1b9bB1 PHE 575 HA -0.18 0.17 0.67 -0.75 4.62 4.52 1b9bB1 PHE 575 HB2 -0.32 -0.01 -0.02 -0.04 3.15 2.76 1b9bB1 PHE 575 HB3 -0.58 0.03 -0.02 -0.04 3.06 2.44 1b9bB1 PHE 575 HD2 -0.19 0.02 -0.25 -0.04 7.28 6.81 1b9bB1 PHE 575 HE2 0.06 0.05 -0.14 -0.04 7.38 7.31 1b9bB1 PHE 575 HZ 0.12 0.02 -0.08 -0.04 7.32 7.34 1b9bB1 THR 576 H -0.07 0.14 -0.02 -0.55 8.28 7.79 1b9bB1 THR 576 HA -0.05 0.01 0.44 -0.75 4.39 4.03 1b9bB1 THR 576 HB -0.04 0.03 0.08 -0.04 4.32 4.35 1b9bB1 THR 576 HG23 -0.04 0.01 -0.05 -0.04 1.22 1.10 1b9bB1 GLY 577 H -0.06 0.12 0.19 -0.55 8.43 8.14 1b9bB1 GLY 577 HA2 -0.07 -0.02 0.34 -0.51 4.01 3.75 1b9bB1 GLY 577 HA3 -0.06 0.12 0.51 -0.51 4.01 4.06 1b9bB1 GLU 578 H -0.11 0.39 -0.22 -0.55 8.60 8.12 1b9bB1 GLU 578 HA -0.16 0.14 0.81 -0.75 4.29 4.33 1b9bB1 GLU 578 HB2 -0.24 0.12 -0.03 -0.04 2.09 1.90 1b9bB1 GLU 578 HB3 -0.25 -0.03 -0.08 -0.04 1.99 1.59 1b9bB1 GLU 578 HG2 -0.21 0.10 -0.30 -0.04 2.34 1.89 1b9bB1 GLU 578 HG3 -0.73 -0.05 -0.11 -0.04 2.34 1.40 1b9bB1 ILE 579 H -0.18 0.15 0.11 -0.55 8.25 7.78 1b9bB1 ILE 579 HA -0.21 0.14 0.83 -0.75 4.18 4.18 1b9bB1 ILE 579 HB -0.41 -0.00 0.07 -0.04 1.89 1.51 1b9bB1 ILE 579 HG12 -0.93 -0.00 -0.11 -0.04 1.49 0.40 1b9bB1 ILE 579 HG13 -2.50 -0.02 -0.03 -0.04 1.21 -1.39 1b9bB1 ILE 579 HG23 -0.22 0.04 -0.06 -0.04 0.93 0.65 1b9bB1 ILE 579 HD13 -0.41 0.04 -0.17 -0.04 0.88 0.30 1b9bB1 SER 580 H -0.07 0.10 0.16 -0.55 8.46 8.11 1b9bB1 SER 580 HA 0.00 0.32 0.87 -0.75 4.49 4.93 1b9bB1 SER 580 HB2 0.01 0.26 0.15 -0.04 3.95 4.33 1b9bB1 SER 580 HB3 0.00 -0.05 -0.06 -0.04 3.93 3.79 1b9bB1 PRO 581 HA -0.00 0.08 0.40 -0.51 4.44 4.40 1b9bB1 PRO 581 HB2 -0.02 -0.00 -0.02 -0.04 2.28 2.21 1b9bB1 PRO 581 HB3 -0.02 0.13 -0.03 -0.04 2.02 2.06 1b9bB1 PRO 581 HG2 -0.03 0.08 -0.11 -0.04 2.03 1.93 1b9bB1 PRO 581 HG3 -0.02 0.06 -0.02 -0.04 2.03 2.00 1b9bB1 PRO 581 HD2 -0.02 0.12 0.16 -0.04 3.68 3.90 1b9bB1 PRO 581 HD3 -0.02 0.28 0.24 -0.04 3.65 4.11 1b9bB1 LEU 582 H -0.01 0.17 -0.14 -0.55 8.37 7.84 1b9bB1 LEU 582 HA -0.01 0.17 0.44 -0.75 4.35 4.19 1b9bB1 LEU 582 HB2 -0.01 0.00 0.08 -0.04 1.64 1.67 1b9bB1 LEU 582 HB3 -0.01 0.03 0.02 -0.04 1.64 1.64 1b9bB1 LEU 582 HG -0.01 0.07 0.02 -0.04 1.64 1.68 1b9bB1 LEU 582 HD13 -0.00 -0.00 0.09 -0.04 0.93 0.98 1b9bB1 LEU 582 HD23 -0.00 0.02 0.01 -0.04 0.89 0.87 1b9bB1 MET 583 H -0.02 0.11 -0.27 -0.55 8.47 7.75 1b9bB1 MET 583 HA -0.02 0.07 0.44 -0.75 4.52 4.26 1b9bB1 MET 583 HB2 -0.05 0.10 0.10 -0.04 2.15 2.26 1b9bB1 MET 583 HB3 -0.04 -0.00 0.09 -0.04 2.03 2.03 1b9bB1 MET 583 HG2 -0.03 0.04 0.06 -0.04 2.63 2.66 1b9bB1 MET 583 HG3 -0.04 -0.09 0.16 -0.04 2.56 2.55 1b9bB1 MET 583 HE3 -0.14 0.01 0.14 -0.04 2.10 2.07 1b9bB1 LEU 584 H -0.00 0.31 -0.29 -0.55 8.37 7.83 1b9bB1 LEU 584 HA 0.02 0.02 0.48 -0.75 4.35 4.11 1b9bB1 LEU 584 HB2 0.01 0.14 0.07 -0.04 1.64 1.82 1b9bB1 LEU 584 HB3 0.02 0.02 -0.08 -0.04 1.64 1.56 1b9bB1 LEU 584 HG 0.05 0.01 -0.06 -0.04 1.64 1.60 1b9bB1 LEU 584 HD13 0.11 0.02 -0.08 -0.04 0.93 0.94 1b9bB1 LEU 584 HD23 0.16 -0.02 -0.05 -0.04 0.89 0.95 1b9bB1 GLN 585 H -0.01 0.48 -0.07 -0.55 8.47 8.33 1b9bB1 GLN 585 HA -0.01 0.15 0.44 -0.75 4.36 4.18 1b9bB1 GLN 585 HB2 -0.02 0.07 0.11 -0.04 2.15 2.27 1b9bB1 GLN 585 HB3 -0.01 -0.05 0.17 -0.04 2.02 2.08 1b9bB1 GLN 585 HG2 -0.01 -0.05 -0.21 -0.04 2.40 2.08 1b9bB1 GLN 585 HG3 -0.02 0.07 0.08 -0.04 2.39 2.47 1b9bB1 GLN 585 HE21 -0.02 -0.03 0.05 -0.04 6.97 6.92 1b9bB1 GLN 585 HE22 -0.02 0.05 0.06 -0.04 7.69 7.73 1b9bB1 GLU 586 H -0.01 0.35 -0.29 -0.55 8.60 8.11 1b9bB1 GLU 586 HA -0.01 0.07 0.45 -0.75 4.29 4.04 1b9bB1 GLU 586 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.14 1b9bB1 GLU 586 HB3 -0.01 0.06 0.14 -0.04 1.99 2.13 1b9bB1 GLU 586 HG2 -0.00 0.05 -0.36 -0.04 2.34 1.98 1b9bB1 GLU 586 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.28 1b9bB1 ILE 587 H -0.00 0.22 -0.18 -0.55 8.25 7.74 1b9bB1 ILE 587 HA -0.00 0.00 0.31 -0.75 4.18 3.74 1b9bB1 ILE 587 HB 0.00 0.08 -0.03 -0.04 1.89 1.91 1b9bB1 ILE 587 HG12 0.00 -0.07 0.03 -0.04 1.49 1.42 1b9bB1 ILE 587 HG13 0.00 0.20 0.14 -0.04 1.21 1.51 1b9bB1 ILE 587 HG23 -0.01 -0.04 -0.15 -0.04 0.93 0.70 1b9bB1 ILE 587 HD13 0.02 -0.07 -0.02 -0.04 0.88 0.77 1b9bB1 GLY 588 H -0.01 0.18 -0.83 -0.55 8.43 7.23 1b9bB1 GLY 588 HA2 -0.01 0.11 0.24 -0.51 4.01 3.85 1b9bB1 GLY 588 HA3 -0.01 0.08 0.61 -0.51 4.01 4.18 1b9bB1 VAL 589 H -0.01 0.38 0.02 -0.55 8.24 8.08 1b9bB1 VAL 589 HA -0.00 0.03 0.46 -0.75 4.13 3.86 1b9bB1 VAL 589 HB 0.00 -0.03 -0.14 -0.04 2.12 1.92 1b9bB1 VAL 589 HG13 0.00 -0.05 -0.20 -0.04 0.97 0.69 1b9bB1 VAL 589 HG23 0.00 -0.00 -0.12 -0.04 0.95 0.79 1b9bB1 GLU 590 H 0.05 0.62 0.36 -0.55 8.60 9.08 1b9bB1 GLU 590 HA -0.08 0.25 0.97 -0.75 4.29 4.67 1b9bB1 GLU 590 HB2 0.16 -0.01 0.14 -0.04 2.09 2.34 1b9bB1 GLU 590 HB3 -0.12 -0.03 0.03 -0.04 1.99 1.84 1b9bB1 GLU 590 HG2 -0.04 0.06 -0.00 -0.04 2.34 2.32 1b9bB1 GLU 590 HG3 0.01 0.06 -0.23 -0.04 2.34 2.14 1b9bB1 TYR 591 H 0.16 0.34 0.37 -0.55 8.29 8.60 1b9bB1 TYR 591 HA -0.01 0.33 1.04 -0.75 4.56 5.17 1b9bB1 TYR 591 HB2 -0.03 -0.06 -0.04 -0.04 3.06 2.88 1b9bB1 TYR 591 HB3 -0.01 -0.01 -0.13 -0.04 2.98 2.78 1b9bB1 TYR 591 HD2 -0.00 -0.00 -0.19 -0.04 7.15 6.91 1b9bB1 TYR 591 HE2 0.02 0.04 -0.12 -0.04 6.85 6.74 1b9bB1 VAL 592 H 0.06 0.76 0.13 -0.55 8.24 8.64 1b9bB1 VAL 592 HA 0.03 0.11 0.86 -0.75 4.13 4.37 1b9bB1 VAL 592 HB 0.01 0.03 -0.15 -0.04 2.12 1.97 1b9bB1 VAL 592 HG13 0.04 -0.01 -0.44 -0.04 0.97 0.51 1b9bB1 VAL 592 HG23 0.01 -0.02 -0.38 -0.04 0.95 0.53 1b9bB1 ILE 593 H 0.01 0.58 0.13 -0.55 8.25 8.43 1b9bB1 ILE 593 HA 0.05 0.14 0.53 -0.75 4.18 4.15 1b9bB1 ILE 593 HB 0.02 -0.04 0.08 -0.04 1.89 1.91 1b9bB1 ILE 593 HG12 0.04 0.04 -0.10 -0.04 1.49 1.42 1b9bB1 ILE 593 HG13 0.00 0.12 -0.07 -0.04 1.21 1.22 1b9bB1 ILE 593 HG23 0.11 -0.03 -0.15 -0.04 0.93 0.82 1b9bB1 ILE 593 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.72 1b9bB1 VAL 594 H 0.04 0.82 0.27 -0.55 8.24 8.81 1b9bB1 VAL 594 HA 0.06 0.07 0.80 -0.75 4.13 4.31 1b9bB1 VAL 594 HB 0.01 0.01 -0.12 -0.04 2.12 1.98 1b9bB1 VAL 594 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.83 1b9bB1 VAL 594 HG23 0.02 0.06 -0.43 -0.04 0.95 0.56 1b9bB1 GLY 595 H 0.08 0.14 0.11 -0.55 8.43 8.22 1b9bB1 GLY 595 HA2 0.07 0.02 0.29 -0.51 4.01 3.88 1b9bB1 GLY 595 HA3 0.05 0.17 0.54 -0.51 4.01 4.25 1b9bB1 HIS 596 H 0.15 0.08 -0.12 -0.55 8.41 7.97 1b9bB1 HIS 596 HA -0.00 0.15 0.40 -0.75 4.63 4.42 1b9bB1 HIS 596 HB2 0.00 0.15 0.00 -0.04 3.26 3.38 1b9bB1 HIS 596 HB3 0.02 -0.13 0.03 -0.04 3.20 3.08 1b9bB1 HIS 596 HD2 -0.02 0.10 -0.05 -0.04 6.97 6.96 1b9bB1 HIS 596 HE1 -0.03 0.03 0.01 -0.04 7.75 7.72 1b9bB1 SER 597 H -0.24 0.22 0.13 -0.55 8.46 8.03 1b9bB1 SER 597 HA 0.04 0.12 0.32 -0.75 4.49 4.22 1b9bB1 SER 597 HB2 0.10 -0.02 0.04 -0.04 3.95 4.03 1b9bB1 SER 597 HB3 -0.00 0.01 0.04 -0.04 3.93 3.94 1b9bB1 GLU 598 H 0.49 0.12 -0.20 -0.55 8.60 8.46 1b9bB1 GLU 598 HA 0.07 0.04 0.39 -0.75 4.29 4.04 1b9bB1 GLU 598 HB2 -0.09 -0.02 0.04 -0.04 2.09 1.98 1b9bB1 GLU 598 HB3 0.09 0.06 -0.05 -0.04 1.99 2.06 1b9bB1 GLU 598 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 1b9bB1 GLU 598 HG3 0.05 -0.03 0.02 -0.04 2.34 2.34 1b9bB1 ARG 599 H 0.17 0.17 -0.30 -0.55 8.46 7.95 1b9bB1 ARG 599 HA 0.46 0.04 0.43 -0.75 4.34 4.52 1b9bB1 ARG 599 HB2 0.12 0.08 0.06 -0.04 1.90 2.11 1b9bB1 ARG 599 HB3 0.09 0.03 0.01 -0.04 1.80 1.89 1b9bB1 ARG 599 HG2 0.07 -0.05 -0.05 -0.04 1.67 1.60 1b9bB1 ARG 599 HG3 0.07 -0.05 0.03 -0.04 1.67 1.68 1b9bB1 ARG 599 HD2 -0.05 0.07 0.02 -0.04 3.22 3.21 1b9bB1 ARG 599 HD3 0.04 -0.02 0.06 -0.04 3.22 3.26 1b9bB1 ARG 600 H 0.10 0.49 -0.17 -0.55 8.46 8.32 1b9bB1 ARG 600 HA 0.04 0.14 0.41 -0.75 4.34 4.18 1b9bB1 ARG 600 HB2 0.04 -0.04 0.07 -0.04 1.90 1.93 1b9bB1 ARG 600 HB3 0.03 -0.02 0.00 -0.04 1.80 1.78 1b9bB1 ARG 600 HG2 0.05 0.02 -0.08 -0.04 1.67 1.62 1b9bB1 ARG 600 HG3 0.07 0.11 -0.35 -0.04 1.67 1.45 1b9bB1 ARG 600 HD2 0.03 0.49 -0.06 -0.04 3.22 3.64 1b9bB1 ARG 600 HD3 0.02 -0.13 -0.08 -0.04 3.22 2.99 1b9bB1 ARG 601 H 0.04 0.79 -0.00 -0.55 8.46 8.73 1b9bB1 ARG 601 HA -0.01 0.06 0.46 -0.75 4.34 4.10 1b9bB1 ARG 601 HB2 -0.02 -0.06 0.11 -0.04 1.90 1.89 1b9bB1 ARG 601 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.73 1b9bB1 ARG 601 HG2 0.03 0.50 0.11 -0.04 1.67 2.27 1b9bB1 ARG 601 HG3 0.01 -0.09 -0.04 -0.04 1.67 1.51 1b9bB1 ARG 601 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.12 1b9bB1 ARG 601 HD3 0.01 0.03 -0.09 -0.04 3.22 3.14 1b9bB1 ILE 602 H -0.07 0.38 0.11 -0.55 8.25 8.13 1b9bB1 ILE 602 HA -0.22 0.07 0.50 -0.75 4.18 3.77 1b9bB1 ILE 602 HB -0.46 0.18 0.16 -0.04 1.89 1.73 1b9bB1 ILE 602 HG12 -0.17 0.00 0.04 -0.04 1.49 1.32 1b9bB1 ILE 602 HG13 -0.11 -0.10 0.09 -0.04 1.21 1.05 1b9bB1 ILE 602 HG23 -0.89 -0.01 -0.08 -0.04 0.93 -0.10 1b9bB1 ILE 602 HD13 -0.07 -0.03 0.04 -0.04 0.88 0.78 1b9bB1 PHE 603 H 0.00 0.30 -0.09 -0.55 8.34 8.00 1b9bB1 PHE 603 HA -0.03 0.19 0.85 -0.75 4.62 4.88 1b9bB1 PHE 603 HB2 -0.04 0.03 0.16 -0.04 3.15 3.26 1b9bB1 PHE 603 HB3 -0.05 -0.02 0.16 -0.04 3.06 3.11 1b9bB1 PHE 603 HD2 -0.02 0.01 -0.06 -0.04 7.28 7.17 1b9bB1 PHE 603 HE2 -0.02 -0.03 -0.09 -0.04 7.38 7.20 1b9bB1 PHE 603 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.18 1b9bB1 LYS 604 H -0.03 0.24 -0.54 -0.55 8.42 7.54 1b9bB1 LYS 604 HA -0.01 0.20 0.27 -0.75 4.32 4.03 1b9bB1 LYS 604 HB2 -0.01 0.02 -0.17 -0.04 1.87 1.67 1b9bB1 LYS 604 HB3 -0.01 -0.09 0.18 -0.04 1.79 1.83 1b9bB1 LYS 604 HG2 -0.01 -0.07 0.01 -0.04 1.46 1.36 1b9bB1 LYS 604 HG3 -0.02 0.06 0.05 -0.04 1.46 1.52 1b9bB1 LYS 604 HD2 -0.04 0.02 0.00 -0.04 1.69 1.63 1b9bB1 LYS 604 HD3 -0.05 -0.02 -0.19 -0.04 1.68 1.38 1b9bB1 LYS 604 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.94 1b9bB1 LYS 604 HE3 -0.00 -0.02 -0.10 -0.04 2.99 2.82 1b9bB1 GLU 605 H 0.00 0.35 -0.23 -0.55 8.60 8.17 1b9bB1 GLU 605 HA -0.32 0.04 0.61 -0.75 4.29 3.86 1b9bB1 GLU 605 HB2 -0.03 0.14 -0.17 -0.04 2.09 1.98 1b9bB1 GLU 605 HB3 0.01 -0.12 -0.19 -0.04 1.99 1.65 1b9bB1 GLU 605 HG2 0.04 -0.05 -0.13 -0.04 2.34 2.16 1b9bB1 GLU 605 HG3 -0.51 0.00 -0.00 -0.04 2.34 1.79 1b9bB1 ASP 606 H -0.02 0.12 0.19 -0.55 8.40 8.14 1b9bB1 ASP 606 HA 0.04 0.28 0.80 -0.75 4.63 4.99 1b9bB1 ASP 606 HB2 0.07 -0.12 0.17 -0.04 2.71 2.79 1b9bB1 ASP 606 HB3 0.05 0.15 0.05 -0.04 2.70 2.91 1b9bB1 ASP 607 H 0.06 0.20 0.15 -0.55 8.40 8.26 1b9bB1 ASP 607 HA 0.07 0.14 0.40 -0.75 4.63 4.48 1b9bB1 ASP 607 HB2 0.04 -0.04 0.15 -0.04 2.71 2.82 1b9bB1 ASP 607 HB3 0.04 0.08 -0.03 -0.04 2.70 2.76 1b9bB1 GLU 608 H 0.07 0.11 -0.05 -0.55 8.60 8.18 1b9bB1 GLU 608 HA 0.03 0.17 0.40 -0.75 4.29 4.13 1b9bB1 GLU 608 HB2 0.03 0.05 0.08 -0.04 2.09 2.21 1b9bB1 GLU 608 HB3 0.07 -0.06 0.06 -0.04 1.99 2.02 1b9bB1 GLU 608 HG2 -0.04 0.01 -0.27 -0.04 2.34 2.00 1b9bB1 GLU 608 HG3 -0.02 0.06 0.02 -0.04 2.34 2.36 1b9bB1 PHE 609 H 0.23 0.03 -0.43 -0.55 8.34 7.61 1b9bB1 PHE 609 HA -0.01 0.07 0.43 -0.75 4.62 4.36 1b9bB1 PHE 609 HB2 0.07 -0.11 0.12 -0.04 3.15 3.19 1b9bB1 PHE 609 HB3 0.07 0.17 0.09 -0.04 3.06 3.35 1b9bB1 PHE 609 HD2 0.13 -0.00 -0.08 -0.04 7.28 7.29 1b9bB1 PHE 609 HE2 0.21 0.02 0.01 -0.04 7.38 7.58 1b9bB1 PHE 609 HZ 0.32 0.00 0.00 -0.04 7.32 7.60 1b9bB1 ILE 610 H 0.19 0.51 -0.10 -0.55 8.25 8.31 1b9bB1 ILE 610 HA 0.15 -0.02 0.40 -0.75 4.18 3.96 1b9bB1 ILE 610 HB 0.08 0.10 0.11 -0.04 1.89 2.13 1b9bB1 ILE 610 HG12 0.13 -0.14 -0.04 -0.04 1.49 1.40 1b9bB1 ILE 610 HG13 0.16 0.15 -0.09 -0.04 1.21 1.39 1b9bB1 ILE 610 HG23 0.05 -0.00 -0.16 -0.04 0.93 0.77 1b9bB1 ILE 610 HD13 0.07 -0.01 -0.15 -0.04 0.88 0.75 1b9bB1 ASN 611 H 0.03 0.57 -0.13 -0.55 8.53 8.45 1b9bB1 ASN 611 HA -0.03 0.15 0.46 -0.75 4.76 4.59 1b9bB1 ASN 611 HB2 0.04 0.02 -0.03 -0.04 2.88 2.87 1b9bB1 ASN 611 HB3 -0.01 -0.03 0.11 -0.04 2.79 2.82 1b9bB1 ASN 611 HD21 0.12 0.40 0.02 -0.04 7.03 7.53 1b9bB1 ASN 611 HD22 0.12 0.65 0.17 -0.04 7.74 8.63 1b9bB1 ARG 612 H -0.15 0.37 -0.27 -0.55 8.46 7.86 1b9bB1 ARG 612 HA -0.22 0.06 0.46 -0.75 4.34 3.89 1b9bB1 ARG 612 HB2 -0.64 0.14 0.15 -0.04 1.90 1.51 1b9bB1 ARG 612 HB3 -0.86 -0.07 0.03 -0.04 1.80 0.86 1b9bB1 ARG 612 HG2 -0.36 -0.01 0.04 -0.04 1.67 1.29 1b9bB1 ARG 612 HG3 -0.34 0.30 0.14 -0.04 1.67 1.73 1b9bB1 ARG 612 HD2 -1.05 -0.04 0.02 -0.04 3.22 2.10 1b9bB1 ARG 612 HD3 -1.28 -0.04 0.00 -0.04 3.22 1.86 1b9bB1 LYS 613 H -0.06 0.34 -0.26 -0.55 8.42 7.89 1b9bB1 LYS 613 HA -0.03 0.01 0.35 -0.75 4.32 3.90 1b9bB1 LYS 613 HB2 0.05 0.12 0.08 -0.04 1.87 2.08 1b9bB1 LYS 613 HB3 0.03 -0.03 -0.08 -0.04 1.79 1.67 1b9bB1 LYS 613 HG2 0.03 -0.11 -0.13 -0.04 1.46 1.21 1b9bB1 LYS 613 HG3 0.12 0.19 0.05 -0.04 1.46 1.77 1b9bB1 LYS 613 HD2 0.20 -0.12 0.01 -0.04 1.69 1.74 1b9bB1 LYS 613 HD3 0.14 0.06 0.08 -0.04 1.68 1.92 1b9bB1 LYS 613 HE2 0.32 -0.10 0.15 -0.04 2.99 3.32 1b9bB1 LYS 613 HE3 0.77 -0.06 -0.03 -0.04 2.99 3.63 1b9bB1 VAL 614 H -0.05 0.42 -0.29 -0.55 8.24 7.77 1b9bB1 VAL 614 HA -0.07 -0.00 0.37 -0.75 4.13 3.68 1b9bB1 VAL 614 HB -0.10 0.23 0.21 -0.04 2.12 2.42 1b9bB1 VAL 614 HG13 -0.20 0.00 -0.17 -0.04 0.97 0.56 1b9bB1 VAL 614 HG23 -0.09 0.02 -0.03 -0.04 0.95 0.81 1b9bB1 LYS 615 H -0.09 0.51 -0.07 -0.55 8.42 8.22 1b9bB1 LYS 615 HA -0.08 0.04 0.36 -0.75 4.32 3.88 1b9bB1 LYS 615 HB2 -0.10 0.04 0.14 -0.04 1.87 1.90 1b9bB1 LYS 615 HB3 -0.08 -0.06 -0.00 -0.04 1.79 1.61 1b9bB1 LYS 615 HG2 -0.07 -0.03 -0.02 -0.04 1.46 1.30 1b9bB1 LYS 615 HG3 -0.08 0.25 0.09 -0.04 1.46 1.67 1b9bB1 LYS 615 HD2 -0.10 -0.07 -0.02 -0.04 1.69 1.46 1b9bB1 LYS 615 HD3 -0.08 -0.06 -0.03 -0.04 1.68 1.47 1b9bB1 LYS 615 HE2 -0.08 -0.01 -0.05 -0.04 2.99 2.81 1b9bB1 LYS 615 HE3 -0.06 0.13 -0.03 -0.04 2.99 2.99 1b9bB1 ALA 616 H -0.08 0.53 -0.22 -0.55 8.40 8.08 1b9bB1 ALA 616 HA -0.05 -0.02 0.36 -0.75 4.34 3.87 1b9bB1 ALA 616 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 1b9bB1 VAL 617 H -0.05 0.64 -0.21 -0.55 8.24 8.07 1b9bB1 VAL 617 HA -0.04 -0.06 0.25 -0.75 4.13 3.52 1b9bB1 VAL 617 HB -0.05 0.14 0.02 -0.04 2.12 2.18 1b9bB1 VAL 617 HG13 -0.06 0.04 -0.60 -0.04 0.97 0.31 1b9bB1 VAL 617 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.77 1b9bB1 LEU 618 H -0.06 0.46 -0.29 -0.55 8.37 7.92 1b9bB1 LEU 618 HA -0.07 0.21 0.43 -0.75 4.35 4.17 1b9bB1 LEU 618 HB2 -0.06 0.10 0.16 -0.04 1.64 1.80 1b9bB1 LEU 618 HB3 -0.06 -0.11 0.03 -0.04 1.64 1.46 1b9bB1 LEU 618 HG -0.09 0.19 0.06 -0.04 1.64 1.76 1b9bB1 LEU 618 HD13 -0.09 -0.06 -0.08 -0.04 0.93 0.66 1b9bB1 LEU 618 HD23 -0.08 0.04 -0.00 -0.04 0.89 0.81 1b9bB1 GLU 619 H -0.05 0.55 -0.12 -0.55 8.60 8.44 1b9bB1 GLU 619 HA -0.04 -0.03 0.40 -0.75 4.29 3.88 1b9bB1 GLU 619 HB2 -0.04 0.19 0.16 -0.04 2.09 2.36 1b9bB1 GLU 619 HB3 -0.03 -0.10 -0.01 -0.04 1.99 1.82 1b9bB1 GLU 619 HG2 -0.05 0.19 -0.02 -0.04 2.34 2.42 1b9bB1 GLU 619 HG3 -0.04 -0.10 -0.00 -0.04 2.34 2.16 1b9bB1 LYS 620 H -0.04 0.37 -0.30 -0.55 8.42 7.90 1b9bB1 LYS 620 HA -0.03 0.06 0.57 -0.75 4.32 4.16 1b9bB1 LYS 620 HB2 -0.03 0.11 0.01 -0.04 1.87 1.91 1b9bB1 LYS 620 HB3 -0.03 -0.02 0.09 -0.04 1.79 1.79 1b9bB1 LYS 620 HG2 -0.03 0.08 -0.06 -0.04 1.46 1.41 1b9bB1 LYS 620 HG3 -0.02 -0.16 -0.15 -0.04 1.46 1.09 1b9bB1 LYS 620 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 1b9bB1 LYS 620 HD3 -0.02 0.10 -0.11 -0.04 1.68 1.61 1b9bB1 LYS 620 HE2 -0.01 -0.14 -0.09 -0.04 2.99 2.70 1b9bB1 LYS 620 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1b9bB1 GLY 621 H -0.05 0.50 -0.54 -0.55 8.43 7.79 1b9bB1 GLY 621 HA2 -0.05 0.02 0.31 -0.51 4.01 3.78 1b9bB1 GLY 621 HA3 -0.04 -0.01 0.47 -0.51 4.01 3.91 1b9bB1 MET 622 H -0.07 0.36 -0.04 -0.55 8.47 8.17 1b9bB1 MET 622 HA -0.14 0.24 0.89 -0.75 4.52 4.77 1b9bB1 MET 622 HB2 -0.07 -0.08 -0.20 -0.04 2.15 1.77 1b9bB1 MET 622 HB3 -0.09 -0.04 -0.20 -0.04 2.03 1.65 1b9bB1 MET 622 HG2 -0.06 0.17 -0.40 -0.04 2.63 2.30 1b9bB1 MET 622 HG3 -0.05 -0.06 -0.28 -0.04 2.56 2.14 1b9bB1 MET 622 HE3 -0.02 -0.05 -0.18 -0.04 2.10 1.81 1b9bB1 THR 623 H -0.31 0.75 0.28 -0.55 8.28 8.46 1b9bB1 THR 623 HA -0.15 0.30 1.02 -0.75 4.39 4.81 1b9bB1 THR 623 HB -0.97 -0.12 0.13 -0.04 4.32 3.32 1b9bB1 THR 623 HG23 0.01 0.08 -0.13 -0.04 1.22 1.14 1b9bB1 PRO 624 HA -0.01 0.14 0.51 -0.51 4.44 4.57 1b9bB1 PRO 624 HB2 -0.08 -0.06 -0.03 -0.04 2.28 2.07 1b9bB1 PRO 624 HB3 -0.06 -0.04 0.02 -0.04 2.02 1.90 1b9bB1 PRO 624 HG2 -0.11 0.04 0.02 -0.04 2.03 1.94 1b9bB1 PRO 624 HG3 -0.07 0.02 -0.04 -0.04 2.03 1.89 1b9bB1 PRO 624 HD2 -0.07 0.11 0.13 -0.04 3.68 3.81 1b9bB1 PRO 624 HD3 -0.09 0.39 0.21 -0.04 3.65 4.12 1b9bB1 ILE 625 H 0.03 0.35 0.13 -0.55 8.25 8.21 1b9bB1 ILE 625 HA 0.06 0.45 0.81 -0.75 4.18 4.74 1b9bB1 ILE 625 HB 0.07 -0.14 0.01 -0.04 1.89 1.79 1b9bB1 ILE 625 HG12 0.16 0.15 -0.17 -0.04 1.49 1.59 1b9bB1 ILE 625 HG13 0.21 0.07 -0.48 -0.04 1.21 0.97 1b9bB1 ILE 625 HG23 0.04 -0.02 -0.28 -0.04 0.93 0.63 1b9bB1 ILE 625 HD13 0.09 -0.03 -0.24 -0.04 0.88 0.66 1b9bB1 LEU 626 H 0.01 0.50 0.08 -0.55 8.37 8.42 1b9bB1 LEU 626 HA 0.01 0.22 0.68 -0.75 4.35 4.50 1b9bB1 LEU 626 HB2 -0.06 0.01 -0.01 -0.04 1.64 1.54 1b9bB1 LEU 626 HB3 0.02 0.00 0.07 -0.04 1.64 1.69 1b9bB1 LEU 626 HG 0.05 -0.05 -0.37 -0.04 1.64 1.22 1b9bB1 LEU 626 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1b9bB1 LEU 626 HD23 0.02 0.02 -0.10 -0.04 0.89 0.80 1b9bB1 CYS 627 H 0.00 0.44 0.30 -0.55 8.50 8.70 1b9bB1 CYS 627 HA -0.03 0.29 0.87 -0.75 4.58 4.96 1b9bB1 CYS 627 HB2 -0.08 0.16 -0.19 -0.04 2.97 2.83 1b9bB1 CYS 627 HB3 -0.19 -0.08 0.00 -0.04 2.97 2.66 1b9bB1 VAL 628 H -0.00 0.56 0.38 -0.55 8.24 8.64 1b9bB1 VAL 628 HA 0.03 0.18 0.77 -0.75 4.13 4.36 1b9bB1 VAL 628 HB 0.09 -0.09 0.02 -0.04 2.12 2.09 1b9bB1 VAL 628 HG13 0.08 0.03 -0.33 -0.04 0.97 0.71 1b9bB1 VAL 628 HG23 0.13 -0.00 -0.16 -0.04 0.95 0.88 1b9bB1 GLY 629 H 0.06 0.26 0.09 -0.55 8.43 8.30 1b9bB1 GLY 629 HA2 0.26 -0.04 0.28 -0.51 4.01 3.99 1b9bB1 GLY 629 HA3 -0.10 0.28 0.29 -0.51 4.01 3.97 1b9bB1 GLU 630 H 0.17 0.08 0.12 -0.55 8.60 8.43 1b9bB1 GLU 630 HA 0.09 0.26 0.78 -0.75 4.29 4.67 1b9bB1 GLU 630 HB2 0.14 -0.06 0.07 -0.04 2.09 2.19 1b9bB1 GLU 630 HB3 0.13 0.06 0.07 -0.04 1.99 2.21 1b9bB1 GLU 630 HG2 0.50 -0.00 -0.39 -0.04 2.34 2.41 1b9bB1 GLU 630 HG3 0.28 -0.01 -0.04 -0.04 2.34 2.53 1b9bB1 THR 631 H 0.13 0.12 0.19 -0.55 8.28 8.17 1b9bB1 THR 631 HA 0.17 0.19 0.80 -0.75 4.39 4.80 1b9bB1 THR 631 HB 0.08 -0.02 0.13 -0.04 4.32 4.47 1b9bB1 THR 631 HG23 0.08 -0.05 0.03 -0.04 1.22 1.24 1b9bB1 LEU 632 H 0.21 0.26 0.15 -0.55 8.37 8.44 1b9bB1 LEU 632 HA 0.02 0.11 0.41 -0.75 4.35 4.13 1b9bB1 LEU 632 HB2 0.15 0.04 0.18 -0.04 1.64 1.97 1b9bB1 LEU 632 HB3 0.06 -0.00 0.14 -0.04 1.64 1.80 1b9bB1 LEU 632 HG -0.06 0.01 -0.06 -0.04 1.64 1.48 1b9bB1 LEU 632 HD13 -0.20 0.01 0.05 -0.04 0.93 0.75 1b9bB1 LEU 632 HD23 0.01 0.03 0.01 -0.04 0.89 0.90 1b9bB1 GLU 633 H 0.06 0.13 -0.05 -0.55 8.60 8.19 1b9bB1 GLU 633 HA 0.01 0.15 0.33 -0.75 4.29 4.03 1b9bB1 GLU 633 HB2 0.04 -0.05 0.02 -0.04 2.09 2.06 1b9bB1 GLU 633 HB3 0.02 0.10 0.00 -0.04 1.99 2.08 1b9bB1 GLU 633 HG2 0.02 0.10 0.02 -0.04 2.34 2.45 1b9bB1 GLU 633 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 1b9bB1 GLU 634 H 0.08 -0.04 -0.44 -0.55 8.60 7.65 1b9bB1 GLU 634 HA 0.04 0.15 0.38 -0.75 4.29 4.10 1b9bB1 GLU 634 HB2 0.11 -0.12 0.16 -0.04 2.09 2.20 1b9bB1 GLU 634 HB3 0.06 0.07 -0.02 -0.04 1.99 2.07 1b9bB1 GLU 634 HG2 0.05 0.11 0.00 -0.04 2.34 2.46 1b9bB1 GLU 634 HG3 0.07 -0.11 0.09 -0.04 2.34 2.35 1b9bB1 ARG 635 H 0.08 0.66 -0.07 -0.55 8.46 8.58 1b9bB1 ARG 635 HA 0.04 -0.13 0.46 -0.75 4.34 3.96 1b9bB1 ARG 635 HB2 0.14 -0.09 0.07 -0.04 1.90 1.98 1b9bB1 ARG 635 HB3 -0.11 0.16 0.14 -0.04 1.80 1.95 1b9bB1 ARG 635 HG2 -0.11 0.09 -0.10 -0.04 1.67 1.50 1b9bB1 ARG 635 HG3 -0.00 -0.08 0.09 -0.04 1.67 1.64 1b9bB1 ARG 635 HD2 -0.63 0.00 -0.03 -0.04 3.22 2.51 1b9bB1 ARG 635 HD3 -0.33 0.05 -0.02 -0.04 3.22 2.88 1b9bB1 GLU 636 H -0.01 0.45 -0.25 -0.55 8.60 8.24 1b9bB1 GLU 636 HA -0.04 0.07 0.48 -0.75 4.29 4.05 1b9bB1 GLU 636 HB2 -0.01 0.08 0.10 -0.04 2.09 2.22 1b9bB1 GLU 636 HB3 -0.02 0.00 0.08 -0.04 1.99 2.01 1b9bB1 GLU 636 HG2 -0.07 -0.03 0.01 -0.04 2.34 2.21 1b9bB1 GLU 636 HG3 -0.05 0.26 -0.03 -0.04 2.34 2.48 1b9bB1 LYS 637 H 0.01 0.26 -0.33 -0.55 8.42 7.81 1b9bB1 LYS 637 HA 0.01 0.19 0.78 -0.75 4.32 4.55 1b9bB1 LYS 637 HB2 0.02 -0.04 0.12 -0.04 1.87 1.93 1b9bB1 LYS 637 HB3 0.02 -0.01 0.14 -0.04 1.79 1.90 1b9bB1 LYS 637 HG2 0.01 0.03 -0.01 -0.04 1.46 1.44 1b9bB1 LYS 637 HG3 0.01 0.09 -0.04 -0.04 1.46 1.49 1b9bB1 LYS 637 HD2 0.02 -0.08 -0.08 -0.04 1.69 1.51 1b9bB1 LYS 637 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1b9bB1 LYS 637 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1b9bB1 LYS 637 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1b9bB1 GLY 638 H 0.02 0.26 -0.42 -0.55 8.43 7.74 1b9bB1 GLY 638 HA2 0.05 0.03 0.35 -0.51 4.01 3.93 1b9bB1 GLY 638 HA3 0.04 0.16 0.53 -0.51 4.01 4.23 1b9bB1 LEU 639 H 0.04 0.56 -0.03 -0.55 8.37 8.40 1b9bB1 LEU 639 HA 0.06 0.17 0.59 -0.75 4.35 4.42 1b9bB1 LEU 639 HB2 0.04 0.03 0.09 -0.04 1.64 1.76 1b9bB1 LEU 639 HB3 0.05 -0.08 0.12 -0.04 1.64 1.68 1b9bB1 LEU 639 HG 0.03 0.10 -0.19 -0.04 1.64 1.54 1b9bB1 LEU 639 HD13 0.03 -0.00 -0.00 -0.04 0.93 0.91 1b9bB1 LEU 639 HD23 0.04 0.02 -0.06 -0.04 0.89 0.84 1b9bB1 THR 640 H 0.04 0.19 -0.39 -0.55 8.28 7.57 1b9bB1 THR 640 HA -0.01 -0.03 0.29 -0.75 4.39 3.89 1b9bB1 THR 640 HB -0.29 0.06 0.09 -0.04 4.32 4.14 1b9bB1 THR 640 HG23 -0.41 0.00 -0.12 -0.04 1.22 0.65 1b9bB1 PHE 641 H 0.05 0.23 -0.12 -0.55 8.34 7.94 1b9bB1 PHE 641 HA -0.31 0.06 0.37 -0.75 4.62 3.98 1b9bB1 PHE 641 HB2 -0.29 0.07 0.05 -0.04 3.15 2.94 1b9bB1 PHE 641 HB3 -0.98 0.06 0.01 -0.04 3.06 2.11 1b9bB1 PHE 641 HD2 -1.35 0.03 0.03 -0.04 7.28 5.95 1b9bB1 PHE 641 HE2 -0.16 0.06 -0.02 -0.04 7.38 7.21 1b9bB1 PHE 641 HZ -0.10 0.02 -0.05 -0.04 7.32 7.16 1b9bB1 CYS 642 H 0.09 0.16 -0.27 -0.55 8.50 7.93 1b9bB1 CYS 642 HA 0.15 0.12 0.60 -0.75 4.58 4.69 1b9bB1 CYS 642 HB2 0.07 0.01 0.07 -0.04 2.97 3.09 1b9bB1 CYS 642 HB3 0.07 0.03 -0.02 -0.04 2.97 3.01 1b9bB1 VAL 643 H 0.05 0.53 -0.15 -0.55 8.24 8.12 1b9bB1 VAL 643 HA 0.06 0.07 0.50 -0.75 4.13 4.00 1b9bB1 VAL 643 HB 0.05 0.09 0.15 -0.04 2.12 2.37 1b9bB1 VAL 643 HG13 0.06 -0.03 -0.17 -0.04 0.97 0.78 1b9bB1 VAL 643 HG23 0.05 -0.01 0.04 -0.04 0.95 0.99 1b9bB1 VAL 644 H 0.05 0.56 -0.06 -0.55 8.24 8.24 1b9bB1 VAL 644 HA 0.09 0.00 0.35 -0.75 4.13 3.81 1b9bB1 VAL 644 HB 0.08 0.07 0.09 -0.04 2.12 2.32 1b9bB1 VAL 644 HG13 0.11 0.02 -0.21 -0.04 0.97 0.84 1b9bB1 VAL 644 HG23 -0.04 -0.02 -0.08 -0.04 0.95 0.77 1b9bB1 GLU 645 H 0.24 0.55 -0.17 -0.55 8.60 8.68 1b9bB1 GLU 645 HA 0.11 0.04 0.35 -0.75 4.29 4.04 1b9bB1 GLU 645 HB2 0.41 0.06 0.12 -0.04 2.09 2.64 1b9bB1 GLU 645 HB3 0.19 -0.01 0.16 -0.04 1.99 2.29 1b9bB1 GLU 645 HG2 0.07 -0.00 -0.25 -0.04 2.34 2.12 1b9bB1 GLU 645 HG3 0.04 -0.02 -0.00 -0.04 2.34 2.32 1b9bB1 LYS 646 H 0.10 0.56 -0.22 -0.55 8.42 8.30 1b9bB1 LYS 646 HA 0.05 0.02 0.40 -0.75 4.32 4.03 1b9bB1 LYS 646 HB2 0.05 0.02 0.15 -0.04 1.87 2.05 1b9bB1 LYS 646 HB3 0.06 0.11 0.20 -0.04 1.79 2.11 1b9bB1 LYS 646 HG2 0.04 -0.02 -0.30 -0.04 1.46 1.14 1b9bB1 LYS 646 HG3 0.02 -0.03 0.03 -0.04 1.46 1.45 1b9bB1 LYS 646 HD2 0.03 0.01 0.01 -0.04 1.69 1.69 1b9bB1 LYS 646 HD3 0.04 0.00 0.02 -0.04 1.68 1.70 1b9bB1 LYS 646 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 1b9bB1 LYS 646 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 1b9bB1 GLN 647 H 0.08 0.46 -0.23 -0.55 8.47 8.23 1b9bB1 GLN 647 HA 0.07 -0.03 0.43 -0.75 4.36 4.07 1b9bB1 GLN 647 HB2 0.08 0.07 0.10 -0.04 2.15 2.36 1b9bB1 GLN 647 HB3 0.07 0.03 0.08 -0.04 2.02 2.15 1b9bB1 GLN 647 HG2 0.05 -0.08 0.06 -0.04 2.40 2.39 1b9bB1 GLN 647 HG3 0.06 0.47 0.18 -0.04 2.39 3.06 1b9bB1 GLN 647 HE21 0.03 0.01 0.05 -0.04 6.97 7.02 1b9bB1 GLN 647 HE22 0.04 -0.02 0.03 -0.04 7.69 7.71 1b9bB1 VAL 648 H 0.10 0.47 -0.21 -0.55 8.24 8.06 1b9bB1 VAL 648 HA 0.23 0.08 0.46 -0.75 4.13 4.14 1b9bB1 VAL 648 HB 0.05 0.01 0.09 -0.04 2.12 2.22 1b9bB1 VAL 648 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 1b9bB1 VAL 648 HG23 0.08 0.07 -0.05 -0.04 0.95 1.00 1b9bB1 ARG 649 H 0.08 0.72 -0.00 -0.55 8.46 8.71 1b9bB1 ARG 649 HA 0.12 0.04 0.35 -0.75 4.34 4.10 1b9bB1 ARG 649 HB2 0.04 0.06 0.15 -0.04 1.90 2.11 1b9bB1 ARG 649 HB3 0.02 -0.04 -0.03 -0.04 1.80 1.71 1b9bB1 ARG 649 HG2 0.01 -0.00 -0.02 -0.04 1.67 1.61 1b9bB1 ARG 649 HG3 0.02 0.06 0.03 -0.04 1.67 1.74 1b9bB1 ARG 649 HD2 0.03 -0.05 -0.14 -0.04 3.22 3.02 1b9bB1 ARG 649 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1b9bB1 GLU 650 H 0.07 0.64 -0.11 -0.55 8.60 8.66 1b9bB1 GLU 650 HA 0.02 -0.00 0.39 -0.75 4.29 3.95 1b9bB1 GLU 650 HB2 0.06 0.05 0.16 -0.04 2.09 2.32 1b9bB1 GLU 650 HB3 0.04 -0.11 -0.06 -0.04 1.99 1.82 1b9bB1 GLU 650 HG2 0.00 0.06 0.09 -0.04 2.34 2.45 1b9bB1 GLU 650 HG3 0.02 -0.09 -0.02 -0.04 2.34 2.21 1b9bB1 GLY 651 H 0.11 0.49 -0.17 -0.55 8.43 8.32 1b9bB1 GLY 651 HA2 0.02 -0.07 0.27 -0.51 4.01 3.72 1b9bB1 GLY 651 HA3 0.04 0.05 0.26 -0.51 4.01 3.85 1b9bB1 PHE 652 H 0.35 0.53 -0.28 -0.55 8.34 8.39 1b9bB1 PHE 652 HA 0.08 0.08 0.55 -0.75 4.62 4.58 1b9bB1 PHE 652 HB2 0.14 0.13 0.03 -0.04 3.15 3.41 1b9bB1 PHE 652 HB3 0.26 -0.08 -0.08 -0.04 3.06 3.12 1b9bB1 PHE 652 HD2 0.05 0.06 -0.04 -0.04 7.28 7.31 1b9bB1 PHE 652 HE2 -0.05 0.04 -0.06 -0.04 7.38 7.27 1b9bB1 PHE 652 HZ -0.02 0.07 -0.16 -0.04 7.32 7.17 1b9bB1 TYR 653 H 0.29 0.40 -0.27 -0.55 8.29 8.16 1b9bB1 TYR 653 HA 0.08 -0.09 0.38 -0.75 4.56 4.17 1b9bB1 TYR 653 HB2 0.05 0.17 0.22 -0.04 3.06 3.46 1b9bB1 TYR 653 HB3 0.02 0.03 0.13 -0.04 2.98 3.12 1b9bB1 TYR 653 HD2 0.01 0.01 -0.01 -0.04 7.15 7.12 1b9bB1 TYR 653 HE2 -0.00 -0.03 -0.02 -0.04 6.85 6.76 1b9bB1 GLY 654 H -0.27 0.10 0.18 -0.55 8.43 7.90 1b9bB1 GLY 654 HA2 -0.31 -0.08 0.39 -0.51 4.01 3.51 1b9bB1 GLY 654 HA3 -0.22 0.13 0.68 -0.51 4.01 4.09 1b9bB1 LEU 655 H 0.08 0.73 -0.27 -0.55 8.37 8.36 1b9bB1 LEU 655 HA 0.02 0.02 0.55 -0.75 4.35 4.19 1b9bB1 LEU 655 HB2 0.26 0.07 -0.00 -0.04 1.64 1.93 1b9bB1 LEU 655 HB3 0.06 -0.15 0.00 -0.04 1.64 1.51 1b9bB1 LEU 655 HG -0.01 0.22 -0.08 -0.04 1.64 1.73 1b9bB1 LEU 655 HD13 -0.23 -0.02 -0.12 -0.04 0.93 0.53 1b9bB1 LEU 655 HD23 -0.06 -0.03 -0.12 -0.04 0.89 0.64 1b9bB1 ASP 656 H 0.05 0.06 0.19 -0.55 8.40 8.15 1b9bB1 ASP 656 HA 0.29 0.31 0.91 -0.75 4.63 5.39 1b9bB1 ASP 656 HB2 0.08 -0.05 0.15 -0.04 2.71 2.85 1b9bB1 ASP 656 HB3 0.05 0.15 -0.04 -0.04 2.70 2.81 1b9bB1 LYS 657 H 0.19 0.21 0.13 -0.55 8.42 8.40 1b9bB1 LYS 657 HA -0.10 0.08 0.31 -0.75 4.32 3.86 1b9bB1 LYS 657 HB2 0.12 0.05 0.16 -0.04 1.87 2.16 1b9bB1 LYS 657 HB3 0.04 -0.03 0.09 -0.04 1.79 1.84 1b9bB1 LYS 657 HG2 -0.00 0.03 -0.06 -0.04 1.46 1.38 1b9bB1 LYS 657 HG3 0.08 -0.01 0.02 -0.04 1.46 1.50 1b9bB1 LYS 657 HD2 0.04 0.02 -0.00 -0.04 1.69 1.71 1b9bB1 LYS 657 HD3 0.02 0.02 -0.05 -0.04 1.68 1.62 1b9bB1 LYS 657 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1b9bB1 LYS 657 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 1b9bB1 GLU 658 H 0.01 0.04 -0.21 -0.55 8.60 7.89 1b9bB1 GLU 658 HA -0.02 0.10 0.41 -0.75 4.29 4.03 1b9bB1 GLU 658 HB2 -0.00 -0.08 0.10 -0.04 2.09 2.06 1b9bB1 GLU 658 HB3 -0.02 0.10 -0.05 -0.04 1.99 1.98 1b9bB1 GLU 658 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 1b9bB1 GLU 658 HG3 -0.01 0.07 0.01 -0.04 2.34 2.37 1b9bB1 GLU 659 H -0.02 0.01 -0.02 -0.55 8.60 8.03 1b9bB1 GLU 659 HA -0.04 0.12 0.44 -0.75 4.29 4.06 1b9bB1 GLU 659 HB2 -0.01 -0.18 0.17 -0.04 2.09 2.03 1b9bB1 GLU 659 HB3 -0.04 0.09 0.03 -0.04 1.99 2.03 1b9bB1 GLU 659 HG2 -0.03 0.11 0.03 -0.04 2.34 2.41 1b9bB1 GLU 659 HG3 -0.02 -0.11 0.07 -0.04 2.34 2.24 1b9bB1 ALA 660 H -0.09 0.67 -0.22 -0.55 8.40 8.22 1b9bB1 ALA 660 HA 0.12 0.02 0.28 -0.75 4.34 4.00 1b9bB1 ALA 660 HB3 -0.54 0.00 -0.14 -0.04 1.41 0.69 1b9bB1 LYS 661 H -0.08 0.35 -0.27 -0.55 8.42 7.87 1b9bB1 LYS 661 HA -0.03 0.03 0.36 -0.75 4.32 3.92 1b9bB1 LYS 661 HB2 -0.03 0.13 0.11 -0.04 1.87 2.04 1b9bB1 LYS 661 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.73 1b9bB1 LYS 661 HG2 -0.07 -0.10 0.06 -0.04 1.46 1.30 1b9bB1 LYS 661 HG3 -0.06 0.24 0.13 -0.04 1.46 1.73 1b9bB1 LYS 661 HD2 -0.02 0.04 -0.00 -0.04 1.69 1.67 1b9bB1 LYS 661 HD3 -0.02 -0.15 -0.09 -0.04 1.68 1.38 1b9bB1 LYS 661 HE2 -0.01 0.08 -0.00 -0.04 2.99 3.01 1b9bB1 LYS 661 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.87 1b9bB1 ARG 662 H -0.02 0.22 -0.31 -0.55 8.46 7.80 1b9bB1 ARG 662 HA -0.01 0.04 0.43 -0.75 4.34 4.05 1b9bB1 ARG 662 HB2 -0.04 0.12 0.12 -0.04 1.90 2.06 1b9bB1 ARG 662 HB3 -0.05 0.00 0.05 -0.04 1.80 1.76 1b9bB1 ARG 662 HG2 -0.03 -0.02 -0.00 -0.04 1.67 1.57 1b9bB1 ARG 662 HG3 -0.03 -0.00 0.03 -0.04 1.67 1.63 1b9bB1 ARG 662 HD2 -0.03 -0.08 -0.03 -0.04 3.22 3.04 1b9bB1 ARG 662 HD3 -0.04 -0.07 0.01 -0.04 3.22 3.08 1b9bB1 VAL 663 H 0.01 0.22 -0.36 -0.55 8.24 7.56 1b9bB1 VAL 663 HA -0.04 0.06 0.47 -0.75 4.13 3.87 1b9bB1 VAL 663 HB 0.15 0.11 0.01 -0.04 2.12 2.34 1b9bB1 VAL 663 HG13 -0.25 -0.04 -0.18 -0.04 0.97 0.46 1b9bB1 VAL 663 HG23 -0.29 0.02 -0.03 -0.04 0.95 0.61 1b9bB1 VAL 664 H 0.03 0.34 0.20 -0.55 8.24 8.26 1b9bB1 VAL 664 HA 0.10 0.21 0.90 -0.75 4.13 4.58 1b9bB1 VAL 664 HB 0.12 0.08 0.16 -0.04 2.12 2.43 1b9bB1 VAL 664 HG13 0.10 -0.03 -0.22 -0.04 0.97 0.77 1b9bB1 VAL 664 HG23 0.15 0.02 -0.11 -0.04 0.95 0.97 1b9bB1 ILE 665 H 0.10 0.59 0.21 -0.55 8.25 8.60 1b9bB1 ILE 665 HA 0.08 0.20 0.87 -0.75 4.18 4.57 1b9bB1 ILE 665 HB 0.06 0.01 -0.01 -0.04 1.89 1.91 1b9bB1 ILE 665 HG12 0.27 -0.02 -0.16 -0.04 1.49 1.55 1b9bB1 ILE 665 HG13 0.22 0.07 -0.24 -0.04 1.21 1.22 1b9bB1 ILE 665 HG23 0.06 -0.03 -0.15 -0.04 0.93 0.77 1b9bB1 ILE 665 HD13 0.13 -0.01 -0.13 -0.04 0.88 0.83 1b9bB1 ALA 666 H 0.03 0.56 0.18 -0.55 8.40 8.63 1b9bB1 ALA 666 HA 0.04 0.20 0.78 -0.75 4.34 4.61 1b9bB1 ALA 666 HB3 -0.01 -0.00 -0.24 -0.04 1.41 1.11 1b9bB1 TYR 667 H 0.05 0.65 0.17 -0.55 8.29 8.61 1b9bB1 TYR 667 HA -0.10 0.12 0.67 -0.75 4.56 4.50 1b9bB1 TYR 667 HB2 -0.23 0.05 0.01 -0.04 3.06 2.85 1b9bB1 TYR 667 HB3 -0.07 0.04 0.18 -0.04 2.98 3.10 1b9bB1 TYR 667 HD2 0.17 0.09 -0.07 -0.04 7.15 7.30 1b9bB1 TYR 667 HE2 0.09 -0.11 -0.06 -0.04 6.85 6.73 1b9bB1 GLU 668 H -0.25 0.87 0.32 -0.55 8.60 8.99 1b9bB1 GLU 668 HA -0.68 0.03 0.84 -0.75 4.29 3.73 1b9bB1 GLU 668 HB2 -0.31 0.08 -0.24 -0.04 2.09 1.58 1b9bB1 GLU 668 HB3 -0.33 -0.07 0.09 -0.04 1.99 1.64 1b9bB1 GLU 668 HG2 -0.35 -0.05 -0.26 -0.04 2.34 1.65 1b9bB1 GLU 668 HG3 -0.37 0.12 -0.15 -0.04 2.34 1.89 1b9bB1 PRO 669 HA -0.55 -0.10 0.48 -0.51 4.44 3.76 1b9bB1 PRO 669 HB2 -2.56 -0.00 -0.06 -0.04 2.28 -0.39 1b9bB1 PRO 669 HB3 -0.63 0.03 0.06 -0.04 2.02 1.43 1b9bB1 PRO 669 HG2 -0.92 0.01 0.04 -0.04 2.03 1.12 1b9bB1 PRO 669 HG3 -0.58 0.03 0.03 -0.04 2.03 1.48 1b9bB1 PRO 669 HD2 -0.95 0.06 0.12 -0.04 3.68 2.87 1b9bB1 PRO 669 HD3 -1.65 0.16 -0.06 -0.04 3.65 2.06 1b9bB1 VAL 670 H -0.30 0.37 0.22 -0.55 8.24 7.99 1b9bB1 VAL 670 HA -0.22 0.11 0.36 -0.75 4.13 3.62 1b9bB1 VAL 670 HB -0.02 0.06 0.17 -0.04 2.12 2.29 1b9bB1 VAL 670 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 1b9bB1 VAL 670 HG23 -0.07 0.00 -0.03 -0.04 0.95 0.81 1b9bB1 TRP 671 H -0.49 0.12 -0.24 -0.55 7.97 6.82 1b9bB1 TRP 671 HA 0.00 0.10 0.43 -0.75 4.62 4.40 1b9bB1 TRP 671 HB2 0.01 0.10 0.14 -0.04 3.23 3.43 1b9bB1 TRP 671 HB3 0.01 -0.18 0.08 -0.04 3.23 3.09 1b9bB1 TRP 671 HD1 0.01 -0.12 -0.56 -0.04 7.22 6.51 1b9bB1 TRP 671 HE1 0.05 -0.05 -0.12 -0.04 10.20 10.04 1b9bB1 TRP 671 HE3 0.02 0.06 -0.35 -0.04 7.59 7.28 1b9bB1 TRP 671 HZ2 0.11 -0.02 -0.06 -0.04 7.44 7.43 1b9bB1 TRP 671 HZ3 0.05 0.29 -0.20 -0.04 7.13 7.24 1b9bB1 TRP 671 HH2 0.09 -0.10 -0.04 -0.04 7.19 7.10 1b9bB1 ALA 672 H -0.44 0.39 -1.00 -0.55 8.40 6.80 1b9bB1 ALA 672 HA 0.05 0.13 0.58 -0.75 4.34 4.35 1b9bB1 ALA 672 HB3 -0.49 -0.01 -0.10 -0.04 1.41 0.77 1b9bB1 ILE 673 H -0.08 0.46 -0.07 -0.55 8.25 8.01 1b9bB1 ILE 673 HA -0.08 0.28 0.93 -0.75 4.18 4.56 1b9bB1 ILE 673 HB -0.04 0.07 0.23 -0.04 1.89 2.11 1b9bB1 ILE 673 HG12 -0.17 0.16 -0.12 -0.04 1.49 1.32 1b9bB1 ILE 673 HG13 -0.24 0.04 -0.19 -0.04 1.21 0.78 1b9bB1 ILE 673 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 1b9bB1 ILE 673 HD13 -0.10 -0.01 -0.05 -0.04 0.88 0.67 1b9bB1 GLY 674 H -0.00 0.26 0.08 -0.55 8.43 8.22 1b9bB1 GLY 674 HA2 0.02 0.00 0.35 -0.51 4.01 3.87 1b9bB1 GLY 674 HA3 0.02 0.15 0.39 -0.51 4.01 4.06 1b9bB1 THR 675 H 0.03 0.03 -0.96 -0.55 8.28 6.83 1b9bB1 THR 675 HA 0.04 0.22 0.59 -0.75 4.39 4.49 1b9bB1 THR 675 HB 0.08 0.01 0.09 -0.04 4.32 4.46 1b9bB1 THR 675 HG23 0.06 0.05 -0.06 -0.04 1.22 1.24 1b9bB1 GLY 676 H 0.04 -0.01 -0.43 -0.55 8.43 7.48 1b9bB1 GLY 676 HA2 0.05 -0.01 0.27 -0.51 4.01 3.81 1b9bB1 GLY 676 HA3 0.05 0.20 0.43 -0.51 4.01 4.18 1b9bB1 ARG 677 H 0.10 0.18 -1.01 -0.55 8.46 7.18 1b9bB1 ARG 677 HA 0.13 0.08 0.34 -0.75 4.34 4.14 1b9bB1 ARG 677 HB2 0.27 0.09 0.18 -0.04 1.90 2.39 1b9bB1 ARG 677 HB3 0.27 0.01 0.15 -0.04 1.80 2.19 1b9bB1 ARG 677 HG2 0.09 0.00 0.03 -0.04 1.67 1.76 1b9bB1 ARG 677 HG3 0.11 0.09 0.03 -0.04 1.67 1.86 1b9bB1 ARG 677 HD2 0.07 -0.00 0.04 -0.04 3.22 3.28 1b9bB1 ARG 677 HD3 0.14 0.01 0.07 -0.04 3.22 3.40 1b9bB1 VAL 678 H 0.12 0.65 0.36 -0.55 8.24 8.82 1b9bB1 VAL 678 HA 0.15 -0.11 0.32 -0.75 4.13 3.74 1b9bB1 VAL 678 HB 0.11 0.13 0.14 -0.04 2.12 2.46 1b9bB1 VAL 678 HG13 0.09 0.01 -0.22 -0.04 0.97 0.81 1b9bB1 VAL 678 HG23 0.18 -0.19 0.01 -0.04 0.95 0.91 1b9bB1 ALA 679 H 0.26 0.01 0.16 -0.55 8.40 8.28 1b9bB1 ALA 679 HA 0.39 0.21 0.85 -0.75 4.34 5.03 1b9bB1 ALA 679 HB3 0.33 -0.01 0.05 -0.04 1.41 1.75 1b9bB1 THR 680 H 0.14 0.13 0.17 -0.55 8.28 8.17 1b9bB1 THR 680 HA 0.02 0.19 0.41 -0.75 4.39 4.25 1b9bB1 THR 680 HB 0.02 0.12 0.14 -0.04 4.32 4.56 1b9bB1 THR 680 HG23 0.05 0.04 0.11 -0.04 1.22 1.38 1b9bB1 PRO 681 HA -0.14 0.03 0.40 -0.51 4.44 4.21 1b9bB1 PRO 681 HB2 -0.06 -0.02 0.08 -0.04 2.28 2.24 1b9bB1 PRO 681 HB3 -0.11 0.25 0.27 -0.04 2.02 2.39 1b9bB1 PRO 681 HG2 -0.07 0.07 0.11 -0.04 2.03 2.10 1b9bB1 PRO 681 HG3 -0.11 -0.01 -0.08 -0.04 2.03 1.79 1b9bB1 PRO 681 HD2 -0.03 0.09 0.21 -0.04 3.68 3.91 1b9bB1 PRO 681 HD3 -0.03 0.11 0.22 -0.04 3.65 3.91 1b9bB1 GLN 682 H 0.00 0.01 -0.59 -0.55 8.47 7.34 1b9bB1 GLN 682 HA 0.01 0.15 0.45 -0.75 4.36 4.22 1b9bB1 GLN 682 HB2 0.03 -0.13 0.10 -0.04 2.15 2.11 1b9bB1 GLN 682 HB3 0.03 0.06 -0.00 -0.04 2.02 2.06 1b9bB1 GLN 682 HG2 0.01 0.04 0.02 -0.04 2.40 2.43 1b9bB1 GLN 682 HG3 0.01 0.07 0.01 -0.04 2.39 2.44 1b9bB1 GLN 682 HE21 -0.02 0.05 -0.02 -0.04 6.97 6.95 1b9bB1 GLN 682 HE22 -0.01 0.06 -0.05 -0.04 7.69 7.65 1b9bB1 GLN 683 H 0.07 0.06 -0.03 -0.55 8.47 8.02 1b9bB1 GLN 683 HA 0.12 0.04 0.33 -0.75 4.36 4.10 1b9bB1 GLN 683 HB2 0.22 0.03 0.10 -0.04 2.15 2.46 1b9bB1 GLN 683 HB3 0.28 -0.01 0.02 -0.04 2.02 2.27 1b9bB1 GLN 683 HG2 0.08 0.05 0.07 -0.04 2.40 2.56 1b9bB1 GLN 683 HG3 0.08 -0.07 0.15 -0.04 2.39 2.51 1b9bB1 GLN 683 HE21 -0.18 0.05 0.03 -0.04 6.97 6.83 1b9bB1 GLN 683 HE22 -0.03 0.03 0.03 -0.04 7.69 7.68 1b9bB1 ALA 684 H 0.07 0.47 -0.25 -0.55 8.40 8.14 1b9bB1 ALA 684 HA 0.41 -0.04 0.33 -0.75 4.34 4.28 1b9bB1 ALA 684 HB3 -0.22 0.02 0.01 -0.04 1.41 1.18 1b9bB1 GLN 685 H -0.03 0.50 -0.16 -0.55 8.47 8.24 1b9bB1 GLN 685 HA -0.02 0.01 0.28 -0.75 4.36 3.87 1b9bB1 GLN 685 HB2 -0.05 0.00 0.18 -0.04 2.15 2.24 1b9bB1 GLN 685 HB3 0.00 0.16 0.25 -0.04 2.02 2.39 1b9bB1 GLN 685 HG2 0.00 -0.01 0.02 -0.04 2.40 2.38 1b9bB1 GLN 685 HG3 0.04 0.02 -0.29 -0.04 2.39 2.12 1b9bB1 GLN 685 HE21 0.03 0.04 0.01 -0.04 6.97 7.02 1b9bB1 GLN 685 HE22 0.03 0.08 -0.01 -0.04 7.69 7.74 1b9bB1 GLU 686 H 0.08 0.72 -0.13 -0.55 8.60 8.73 1b9bB1 GLU 686 HA 0.11 0.01 0.36 -0.75 4.29 4.03 1b9bB1 GLU 686 HB2 0.10 0.01 0.06 -0.04 2.09 2.22 1b9bB1 GLU 686 HB3 0.12 0.04 0.16 -0.04 1.99 2.27 1b9bB1 GLU 686 HG2 0.31 -0.04 -0.23 -0.04 2.34 2.34 1b9bB1 GLU 686 HG3 0.16 0.01 0.01 -0.04 2.34 2.49 1b9bB1 VAL 687 H 0.08 0.51 -0.03 -0.55 8.24 8.25 1b9bB1 VAL 687 HA -0.02 -0.05 0.43 -0.75 4.13 3.74 1b9bB1 VAL 687 HB -0.27 0.16 0.16 -0.04 2.12 2.13 1b9bB1 VAL 687 HG13 -0.94 -0.03 -0.13 -0.04 0.97 -0.16 1b9bB1 VAL 687 HG23 -0.28 -0.01 0.03 -0.04 0.95 0.65 1b9bB1 HIS 688 H 0.30 0.63 -0.02 -0.55 8.41 8.78 1b9bB1 HIS 688 HA 0.03 -0.05 0.33 -0.75 4.63 4.18 1b9bB1 HIS 688 HB2 0.07 -0.05 0.05 -0.04 3.26 3.29 1b9bB1 HIS 688 HB3 0.06 0.30 0.06 -0.04 3.20 3.58 1b9bB1 HIS 688 HD2 0.26 0.07 0.05 -0.04 6.97 7.29 1b9bB1 HIS 688 HE1 0.20 -0.11 -0.77 -0.04 7.75 7.03 1b9bB1 ALA 689 H 0.17 0.58 -0.34 -0.55 8.40 8.26 1b9bB1 ALA 689 HA 0.09 0.09 0.46 -0.75 4.34 4.22 1b9bB1 ALA 689 HB3 0.11 0.02 0.10 -0.04 1.41 1.60 1b9bB1 PHE 690 H 0.29 0.43 -0.05 -0.55 8.34 8.46 1b9bB1 PHE 690 HA 0.07 0.02 0.50 -0.75 4.62 4.46 1b9bB1 PHE 690 HB2 0.32 0.01 0.15 -0.04 3.15 3.59 1b9bB1 PHE 690 HB3 0.11 0.17 0.30 -0.04 3.06 3.60 1b9bB1 PHE 690 HD2 0.05 0.02 -0.00 -0.04 7.28 7.31 1b9bB1 PHE 690 HE2 0.06 0.01 -0.01 -0.04 7.38 7.41 1b9bB1 PHE 690 HZ 0.12 0.02 -0.05 -0.04 7.32 7.37 1b9bB1 ILE 691 H 0.15 0.62 0.05 -0.55 8.25 8.52 1b9bB1 ILE 691 HA -0.27 -0.07 0.30 -0.75 4.18 3.39 1b9bB1 ILE 691 HB -0.05 0.20 0.02 -0.04 1.89 2.01 1b9bB1 ILE 691 HG12 0.02 -0.08 -0.05 -0.04 1.49 1.34 1b9bB1 ILE 691 HG13 0.05 0.08 -0.00 -0.04 1.21 1.30 1b9bB1 ILE 691 HG23 -0.06 0.01 -0.12 -0.04 0.93 0.71 1b9bB1 ILE 691 HD13 -0.15 -0.02 -0.14 -0.04 0.88 0.54 1b9bB1 ARG 692 H -0.02 0.22 -0.97 -0.55 8.46 7.14 1b9bB1 ARG 692 HA -0.06 0.13 0.65 -0.75 4.34 4.31 1b9bB1 ARG 692 HB2 0.02 0.14 0.08 -0.04 1.90 2.10 1b9bB1 ARG 692 HB3 0.01 0.04 0.06 -0.04 1.80 1.88 1b9bB1 ARG 692 HG2 -0.01 -0.14 -0.06 -0.04 1.67 1.42 1b9bB1 ARG 692 HG3 -0.01 0.19 0.09 -0.04 1.67 1.90 1b9bB1 ARG 692 HD2 0.02 -0.11 -0.06 -0.04 3.22 3.04 1b9bB1 ARG 692 HD3 0.02 0.05 -0.08 -0.04 3.22 3.17 1b9bB1 LYS 693 H -0.08 0.44 0.06 -0.55 8.42 8.28 1b9bB1 LYS 693 HA -0.04 0.07 0.51 -0.75 4.32 4.11 1b9bB1 LYS 693 HB2 0.00 0.10 0.18 -0.04 1.87 2.11 1b9bB1 LYS 693 HB3 -0.09 -0.02 0.18 -0.04 1.79 1.83 1b9bB1 LYS 693 HG2 -0.04 -0.05 -0.07 -0.04 1.46 1.26 1b9bB1 LYS 693 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 1b9bB1 LYS 693 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1b9bB1 LYS 693 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 1b9bB1 LYS 693 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 1b9bB1 LYS 693 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 1b9bB1 LEU 694 H -0.33 0.72 -0.00 -0.55 8.37 8.21 1b9bB1 LEU 694 HA -0.20 -0.00 0.33 -0.75 4.35 3.72 1b9bB1 LEU 694 HB2 -0.73 0.05 0.00 -0.04 1.64 0.92 1b9bB1 LEU 694 HB3 -0.31 0.12 0.02 -0.04 1.64 1.43 1b9bB1 LEU 694 HG -0.26 -0.04 -0.02 -0.04 1.64 1.28 1b9bB1 LEU 694 HD13 -0.19 -0.01 -0.05 -0.04 0.93 0.64 1b9bB1 LEU 694 HD23 -0.12 -0.00 -0.16 -0.04 0.89 0.57 1b9bB1 LEU 695 H -0.17 0.52 -0.26 -0.55 8.37 7.91 1b9bB1 LEU 695 HA -0.12 -0.03 0.27 -0.75 4.35 3.71 1b9bB1 LEU 695 HB2 -0.12 0.20 0.20 -0.04 1.64 1.89 1b9bB1 LEU 695 HB3 -0.09 -0.02 -0.06 -0.04 1.64 1.42 1b9bB1 LEU 695 HG -0.33 -0.02 -0.06 -0.04 1.64 1.19 1b9bB1 LEU 695 HD13 -0.45 -0.02 -0.06 -0.04 0.93 0.36 1b9bB1 LEU 695 HD23 -0.11 0.07 -0.06 -0.04 0.89 0.74 1b9bB1 SER 696 H -0.08 0.22 -1.06 -0.55 8.46 7.00 1b9bB1 SER 696 HA -0.01 0.03 0.26 -0.75 4.49 4.03 1b9bB1 SER 696 HB2 -0.03 0.12 0.09 -0.04 3.95 4.10 1b9bB1 SER 696 HB3 -0.04 0.29 0.18 -0.04 3.93 4.31 1b9bB1 GLU 697 H -0.07 0.40 -0.01 -0.55 8.60 8.39 1b9bB1 GLU 697 HA -0.04 0.02 0.37 -0.75 4.29 3.89 1b9bB1 GLU 697 HB2 -0.07 0.02 0.12 -0.04 2.09 2.11 1b9bB1 GLU 697 HB3 -0.05 -0.05 -0.02 -0.04 1.99 1.83 1b9bB1 GLU 697 HG2 -0.03 -0.03 -0.01 -0.04 2.34 2.22 1b9bB1 GLU 697 HG3 -0.05 0.16 0.03 -0.04 2.34 2.44 1b9bB1 MET 698 H -0.10 0.59 -0.13 -0.55 8.47 8.29 1b9bB1 MET 698 HA -0.20 -0.04 0.32 -0.75 4.52 3.84 1b9bB1 MET 698 HB2 -0.09 0.05 -0.01 -0.04 2.15 2.07 1b9bB1 MET 698 HB3 -0.44 -0.02 -0.12 -0.04 2.03 1.41 1b9bB1 MET 698 HG2 -0.12 -0.04 -0.05 -0.04 2.63 2.37 1b9bB1 MET 698 HG3 -0.11 0.02 -0.07 -0.04 2.56 2.35 1b9bB1 MET 698 HE3 -0.01 0.03 -0.15 -0.04 2.10 1.92 1b9bB1 TYR 699 H 0.04 0.41 -0.41 -0.55 8.29 7.78 1b9bB1 TYR 699 HA -0.03 0.14 0.92 -0.75 4.56 4.84 1b9bB1 TYR 699 HB2 -0.06 0.04 0.19 -0.04 3.06 3.18 1b9bB1 TYR 699 HB3 -0.03 -0.13 0.08 -0.04 2.98 2.86 1b9bB1 TYR 699 HD2 -0.09 -0.01 -0.07 -0.04 7.15 6.94 1b9bB1 TYR 699 HE2 -0.11 -0.04 -0.22 -0.04 6.85 6.44 1b9bB1 ASP 700 H 0.12 0.17 0.24 -0.55 8.40 8.38 1b9bB1 ASP 700 HA 0.02 0.32 0.55 -0.75 4.63 4.76 1b9bB1 ASP 700 HB2 0.02 -0.10 0.21 -0.04 2.71 2.80 1b9bB1 ASP 700 HB3 0.04 0.24 -0.15 -0.04 2.70 2.79 1b9bB1 GLU 701 H 0.01 0.18 0.16 -0.55 8.60 8.40 1b9bB1 GLU 701 HA 0.00 0.13 0.41 -0.75 4.29 4.08 1b9bB1 GLU 701 HB2 0.00 -0.08 0.17 -0.04 2.09 2.15 1b9bB1 GLU 701 HB3 0.00 0.08 -0.02 -0.04 1.99 2.01 1b9bB1 GLU 701 HG2 0.00 -0.01 0.08 -0.04 2.34 2.37 1b9bB1 GLU 701 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 1b9bB1 GLU 702 H 0.01 0.06 -0.06 -0.55 8.60 8.07 1b9bB1 GLU 702 HA 0.00 0.12 0.32 -0.75 4.29 3.98 1b9bB1 GLU 702 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 1b9bB1 GLU 702 HB3 0.01 -0.10 0.06 -0.04 1.99 1.92 1b9bB1 GLU 702 HG2 -0.00 0.04 -0.39 -0.04 2.34 1.95 1b9bB1 GLU 702 HG3 0.00 0.06 -0.05 -0.04 2.34 2.30 1b9bB1 THR 703 H 0.01 -0.01 -0.32 -0.55 8.28 7.41 1b9bB1 THR 703 HA -0.03 0.09 0.40 -0.75 4.39 4.09 1b9bB1 THR 703 HB 0.01 -0.05 0.15 -0.04 4.32 4.38 1b9bB1 THR 703 HG23 -0.25 0.03 -0.20 -0.04 1.22 0.76 1b9bB1 ALA 704 H -0.01 0.52 -0.04 -0.55 8.40 8.33 1b9bB1 ALA 704 HA -0.05 -0.00 0.28 -0.75 4.34 3.81 1b9bB1 ALA 704 HB3 -0.02 0.01 -0.06 -0.04 1.41 1.29 1b9bB1 GLY 705 H -0.01 0.31 -0.65 -0.55 8.43 7.54 1b9bB1 GLY 705 HA2 0.01 0.09 0.57 -0.51 4.01 4.17 1b9bB1 GLY 705 HA3 0.01 -0.04 0.26 -0.51 4.01 3.72 1b9bB1 SER 706 H -0.01 0.48 -0.05 -0.55 8.46 8.34 1b9bB1 SER 706 HA 0.02 -0.01 0.69 -0.75 4.49 4.43 1b9bB1 SER 706 HB2 -0.01 0.06 0.18 -0.04 3.95 4.14 1b9bB1 SER 706 HB3 0.00 -0.03 0.10 -0.04 3.93 3.96 1b9bB1 ILE 707 H 0.00 0.23 -0.09 -0.55 8.25 7.84 1b9bB1 ILE 707 HA 0.05 0.26 0.56 -0.75 4.18 4.29 1b9bB1 ILE 707 HB -0.00 -0.04 0.05 -0.04 1.89 1.85 1b9bB1 ILE 707 HG12 0.07 0.32 0.02 -0.04 1.49 1.85 1b9bB1 ILE 707 HG13 -0.02 -0.06 -0.01 -0.04 1.21 1.08 1b9bB1 ILE 707 HG23 0.09 0.00 -0.28 -0.04 0.93 0.71 1b9bB1 ILE 707 HD13 -0.12 -0.09 -0.22 -0.04 0.88 0.40 1b9bB1 ARG 708 H 0.07 0.26 0.25 -0.55 8.46 8.49 1b9bB1 ARG 708 HA 0.07 0.09 0.51 -0.75 4.34 4.25 1b9bB1 ARG 708 HB2 0.09 0.00 0.13 -0.04 1.90 2.08 1b9bB1 ARG 708 HB3 0.08 -0.11 -0.12 -0.04 1.80 1.61 1b9bB1 ARG 708 HG2 0.08 0.16 -0.01 -0.04 1.67 1.86 1b9bB1 ARG 708 HG3 0.06 -0.03 -0.08 -0.04 1.67 1.59 1b9bB1 ARG 708 HD2 0.06 -0.16 0.08 -0.04 3.22 3.16 1b9bB1 ARG 708 HD3 0.06 0.13 0.13 -0.04 3.22 3.50 1b9bB1 ILE 709 H 0.11 0.19 0.09 -0.55 8.25 8.09 1b9bB1 ILE 709 HA 0.06 0.24 0.86 -0.75 4.18 4.59 1b9bB1 ILE 709 HB 0.18 0.08 0.16 -0.04 1.89 2.27 1b9bB1 ILE 709 HG12 0.03 -0.03 -0.28 -0.04 1.49 1.17 1b9bB1 ILE 709 HG13 0.05 0.23 -0.19 -0.04 1.21 1.26 1b9bB1 ILE 709 HG23 -0.28 -0.05 -0.13 -0.04 0.93 0.43 1b9bB1 ILE 709 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.72 1b9bB1 LEU 710 H 0.11 0.69 0.19 -0.55 8.37 8.82 1b9bB1 LEU 710 HA 0.24 0.08 0.67 -0.75 4.35 4.58 1b9bB1 LEU 710 HB2 0.09 -0.07 -0.22 -0.04 1.64 1.39 1b9bB1 LEU 710 HB3 0.13 -0.07 -0.55 -0.04 1.64 1.11 1b9bB1 LEU 710 HG 0.09 0.26 -0.14 -0.04 1.64 1.81 1b9bB1 LEU 710 HD13 0.05 0.00 -0.31 -0.04 0.93 0.63 1b9bB1 LEU 710 HD23 0.09 -0.01 -0.43 -0.04 0.89 0.50 1b9bB1 TYR 711 H 0.32 0.55 0.35 -0.55 8.29 8.96 1b9bB1 TYR 711 HA 0.31 0.21 0.89 -0.75 4.56 5.22 1b9bB1 TYR 711 HB2 0.07 0.07 0.07 -0.04 3.06 3.23 1b9bB1 TYR 711 HB3 0.10 0.06 0.13 -0.04 2.98 3.23 1b9bB1 TYR 711 HD2 0.18 0.10 -0.03 -0.04 7.15 7.35 1b9bB1 TYR 711 HE2 -0.03 -0.03 0.02 -0.04 6.85 6.77 1b9bB1 GLY 712 H -1.47 0.13 0.32 -0.55 8.43 6.86 1b9bB1 GLY 712 HA2 -0.25 0.21 0.87 -0.51 4.01 4.34 1b9bB1 GLY 712 HA3 -0.36 0.06 0.27 -0.51 4.01 3.47 1b9bB1 GLY 713 H -2.41 -0.01 0.16 -0.55 8.43 5.62 1b9bB1 GLY 713 HA2 -0.40 0.15 0.31 -0.51 4.01 3.55 1b9bB1 GLY 713 HA3 -0.06 -0.16 0.45 -0.51 4.01 3.73 1b9bB1 SER 714 H 0.15 0.01 0.02 -0.55 8.46 8.10 1b9bB1 SER 714 HA 0.02 0.23 0.92 -0.75 4.49 4.91 1b9bB1 SER 714 HB2 0.08 0.01 0.11 -0.04 3.95 4.10 1b9bB1 SER 714 HB3 0.05 0.00 0.15 -0.04 3.93 4.08 1b9bB1 ILE 715 H 0.09 0.25 -0.42 -0.55 8.25 7.63 1b9bB1 ILE 715 HA 0.19 -0.04 0.27 -0.75 4.18 3.85 1b9bB1 ILE 715 HB 0.04 -0.04 -0.00 -0.04 1.89 1.84 1b9bB1 ILE 715 HG12 0.41 -0.00 -0.13 -0.04 1.49 1.73 1b9bB1 ILE 715 HG13 0.18 -0.08 -0.24 -0.04 1.21 1.02 1b9bB1 ILE 715 HG23 -0.05 0.01 -0.24 -0.04 0.93 0.61 1b9bB1 ILE 715 HD13 0.14 0.09 -0.25 -0.04 0.88 0.82 1b9bB1 LYS 716 H 0.11 0.03 0.28 -0.55 8.42 8.28 1b9bB1 LYS 716 HA 0.03 0.19 0.82 -0.75 4.32 4.62 1b9bB1 LYS 716 HB2 0.06 -0.08 0.19 -0.04 1.87 2.00 1b9bB1 LYS 716 HB3 0.04 -0.06 0.16 -0.04 1.79 1.89 1b9bB1 LYS 716 HG2 0.03 -0.00 0.07 -0.04 1.46 1.51 1b9bB1 LYS 716 HG3 0.05 0.18 -0.06 -0.04 1.46 1.59 1b9bB1 LYS 716 HD2 0.04 0.02 0.08 -0.04 1.69 1.80 1b9bB1 LYS 716 HD3 0.03 -0.03 0.06 -0.04 1.68 1.71 1b9bB1 LYS 716 HE2 0.03 0.03 0.04 -0.04 2.99 3.05 1b9bB1 LYS 716 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 1b9bB1 PRO 717 HA 0.05 0.13 0.41 -0.51 4.44 4.52 1b9bB1 PRO 717 HB2 0.03 0.10 0.02 -0.04 2.28 2.38 1b9bB1 PRO 717 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 1b9bB1 PRO 717 HG2 0.02 0.04 0.06 -0.04 2.03 2.11 1b9bB1 PRO 717 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 1b9bB1 PRO 717 HD2 0.03 0.08 0.24 -0.04 3.68 3.99 1b9bB1 PRO 717 HD3 0.02 0.14 0.18 -0.04 3.65 3.94 1b9bB1 ASP 718 H 0.05 0.00 -0.28 -0.55 8.40 7.63 1b9bB1 ASP 718 HA 0.04 0.24 0.65 -0.75 4.63 4.81 1b9bB1 ASP 718 HB2 0.02 0.08 0.00 -0.04 2.71 2.77 1b9bB1 ASP 718 HB3 0.03 0.04 0.05 -0.04 2.70 2.77 1b9bB1 ASN 719 H 0.06 0.02 -0.00 -0.55 8.53 8.07 1b9bB1 ASN 719 HA 0.02 0.16 0.50 -0.75 4.76 4.69 1b9bB1 ASN 719 HB2 0.03 0.04 0.02 -0.04 2.88 2.93 1b9bB1 ASN 719 HB3 0.04 0.05 0.08 -0.04 2.79 2.91 1b9bB1 ASN 719 HD21 0.08 0.16 0.13 -0.04 7.03 7.36 1b9bB1 ASN 719 HD22 0.06 0.07 0.06 -0.04 7.74 7.89 1b9bB1 PHE 720 H 0.20 0.37 -0.25 -0.55 8.34 8.11 1b9bB1 PHE 720 HA -0.01 -0.04 0.23 -0.75 4.62 4.05 1b9bB1 PHE 720 HB2 0.01 0.10 -0.00 -0.04 3.15 3.21 1b9bB1 PHE 720 HB3 -0.02 0.09 -0.09 -0.04 3.06 3.01 1b9bB1 PHE 720 HD2 -0.01 -0.03 -0.10 -0.04 7.28 7.09 1b9bB1 PHE 720 HE2 -0.05 0.05 -0.17 -0.04 7.38 7.17 1b9bB1 PHE 720 HZ -0.10 0.08 -0.13 -0.04 7.32 7.13 1b9bB1 LEU 721 H 0.00 0.24 -0.59 -0.55 8.37 7.47 1b9bB1 LEU 721 HA -0.26 0.12 0.39 -0.75 4.35 3.86 1b9bB1 LEU 721 HB2 -0.02 0.02 0.04 -0.04 1.64 1.64 1b9bB1 LEU 721 HB3 -0.04 0.02 0.05 -0.04 1.64 1.62 1b9bB1 LEU 721 HG -0.03 0.01 -0.00 -0.04 1.64 1.57 1b9bB1 LEU 721 HD13 -0.05 -0.01 -0.17 -0.04 0.93 0.66 1b9bB1 LEU 721 HD23 -0.08 0.01 0.00 -0.04 0.89 0.78 1b9bB1 GLY 722 H -0.08 0.37 -0.07 -0.55 8.43 8.10 1b9bB1 GLY 722 HA2 -0.09 0.10 0.41 -0.51 4.01 3.92 1b9bB1 GLY 722 HA3 -0.08 -0.03 0.35 -0.51 4.01 3.74 1b9bB1 LEU 723 H -0.26 0.27 -0.69 -0.55 8.37 7.15 1b9bB1 LEU 723 HA -0.20 0.12 0.96 -0.75 4.35 4.48 1b9bB1 LEU 723 HB2 -0.23 0.08 0.08 -0.04 1.64 1.53 1b9bB1 LEU 723 HB3 -0.22 -0.00 -0.03 -0.04 1.64 1.34 1b9bB1 LEU 723 HG -0.16 0.01 -0.29 -0.04 1.64 1.17 1b9bB1 LEU 723 HD13 -0.12 -0.03 -0.13 -0.04 0.93 0.61 1b9bB1 LEU 723 HD23 -0.41 0.03 -0.06 -0.04 0.89 0.40 1b9bB1 ILE 724 H -0.59 0.39 0.11 -0.55 8.25 7.62 1b9bB1 ILE 724 HA -0.22 0.09 0.27 -0.75 4.18 3.57 1b9bB1 ILE 724 HB -0.28 0.11 -0.05 -0.04 1.89 1.63 1b9bB1 ILE 724 HG12 -0.82 -0.08 -0.12 -0.04 1.49 0.43 1b9bB1 ILE 724 HG13 -1.19 0.27 0.20 -0.04 1.21 0.44 1b9bB1 ILE 724 HG23 -0.29 -0.02 -0.07 -0.04 0.93 0.50 1b9bB1 ILE 724 HD13 -0.30 -0.09 0.00 -0.04 0.88 0.45 1b9bB1 VAL 725 H -0.20 -0.01 -0.73 -0.55 8.24 6.74 1b9bB1 VAL 725 HA -0.10 0.12 0.47 -0.75 4.13 3.86 1b9bB1 VAL 725 HB -0.11 0.07 0.05 -0.04 2.12 2.09 1b9bB1 VAL 725 HG13 -0.10 -0.07 -0.20 -0.04 0.97 0.56 1b9bB1 VAL 725 HG23 -0.06 -0.03 -0.08 -0.04 0.95 0.74 1b9bB1 GLN 726 H -0.12 0.20 -0.19 -0.55 8.47 7.82 1b9bB1 GLN 726 HA -0.06 -0.08 0.33 -0.75 4.36 3.80 1b9bB1 GLN 726 HB2 -0.13 0.22 0.08 -0.04 2.15 2.27 1b9bB1 GLN 726 HB3 -0.08 -0.20 0.05 -0.04 2.02 1.74 1b9bB1 GLN 726 HG2 -0.12 0.11 0.19 -0.04 2.40 2.54 1b9bB1 GLN 726 HG3 -0.13 -0.10 0.18 -0.04 2.39 2.31 1b9bB1 GLN 726 HE21 -0.03 -0.10 -0.10 -0.04 6.97 6.70 1b9bB1 GLN 726 HE22 -0.06 0.10 -0.05 -0.04 7.69 7.64 1b9bB1 LYS 727 H -0.03 -0.01 0.15 -0.55 8.42 7.98 1b9bB1 LYS 727 HA -0.02 0.23 0.46 -0.75 4.32 4.25 1b9bB1 LYS 727 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.94 1b9bB1 LYS 727 HB3 0.01 -0.12 0.13 -0.04 1.79 1.76 1b9bB1 LYS 727 HG2 0.01 0.09 -0.27 -0.04 1.46 1.26 1b9bB1 LYS 727 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 1b9bB1 LYS 727 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.60 1b9bB1 LYS 727 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 1b9bB1 LYS 727 HE2 0.02 0.07 -0.09 -0.04 2.99 2.94 1b9bB1 LYS 727 HE3 0.01 0.00 -0.04 -0.04 2.99 2.93 1b9bB1 ASP 728 H 0.00 -0.04 -0.11 -0.55 8.40 7.70 1b9bB1 ASP 728 HA 0.05 0.36 0.84 -0.75 4.63 5.13 1b9bB1 ASP 728 HB2 0.10 -0.10 -0.04 -0.04 2.71 2.63 1b9bB1 ASP 728 HB3 0.14 0.09 -0.02 -0.04 2.70 2.86 1b9bB1 ILE 729 H -0.02 0.46 -0.56 -0.55 8.25 7.58 1b9bB1 ILE 729 HA 0.08 0.23 0.92 -0.75 4.18 4.66 1b9bB1 ILE 729 HB -0.13 0.22 -0.02 -0.04 1.89 1.92 1b9bB1 ILE 729 HG12 -1.04 0.09 -0.23 -0.04 1.49 0.27 1b9bB1 ILE 729 HG13 -0.27 -0.15 -0.43 -0.04 1.21 0.32 1b9bB1 ILE 729 HG23 -0.03 -0.07 -0.13 -0.04 0.93 0.65 1b9bB1 ILE 729 HD13 -0.31 -0.04 -0.08 -0.04 0.88 0.42 1b9bB1 ASP 730 H 0.15 0.57 0.12 -0.55 8.40 8.69 1b9bB1 ASP 730 HA 0.03 0.29 0.71 -0.75 4.63 4.90 1b9bB1 ASP 730 HB2 0.09 -0.10 -0.12 -0.04 2.71 2.55 1b9bB1 ASP 730 HB3 0.06 0.06 0.02 -0.04 2.70 2.80 1b9bB1 GLY 731 H 0.11 0.16 -0.07 -0.55 8.43 8.09 1b9bB1 GLY 731 HA2 0.12 0.02 0.31 -0.51 4.01 3.95 1b9bB1 GLY 731 HA3 0.08 0.34 0.70 -0.51 4.01 4.62 1b9bB1 GLY 732 H 0.10 0.55 0.42 -0.55 8.43 8.96 1b9bB1 GLY 732 HA2 0.18 0.17 1.01 -0.51 4.01 4.87 1b9bB1 GLY 732 HA3 0.17 -0.07 0.26 -0.51 4.01 3.86 1b9bB1 LEU 733 H 0.04 0.73 0.23 -0.55 8.37 8.82 1b9bB1 LEU 733 HA 0.04 0.15 0.72 -0.75 4.35 4.51 1b9bB1 LEU 733 HB2 0.00 0.02 -0.12 -0.04 1.64 1.50 1b9bB1 LEU 733 HB3 -0.05 -0.05 0.10 -0.04 1.64 1.60 1b9bB1 LEU 733 HG -0.01 0.02 -0.17 -0.04 1.64 1.44 1b9bB1 LEU 733 HD13 0.01 -0.03 -0.18 -0.04 0.93 0.70 1b9bB1 LEU 733 HD23 0.03 0.02 -0.17 -0.04 0.89 0.73 1b9bB1 VAL 734 H 0.08 0.94 0.21 -0.55 8.24 8.93 1b9bB1 VAL 734 HA 0.04 0.03 0.71 -0.75 4.13 4.15 1b9bB1 VAL 734 HB 0.22 0.04 -0.01 -0.04 2.12 2.33 1b9bB1 VAL 734 HG13 0.08 -0.03 -0.26 -0.04 0.97 0.72 1b9bB1 VAL 734 HG23 -0.03 0.05 -0.18 -0.04 0.95 0.74 1b9bB1 GLY 735 H 0.04 0.08 0.10 -0.55 8.43 8.12 1b9bB1 GLY 735 HA2 0.09 0.35 0.72 -0.51 4.01 4.66 1b9bB1 GLY 735 HA3 0.06 -0.03 0.41 -0.51 4.01 3.94 1b9bB1 GLY 736 H 0.03 0.12 0.14 -0.55 8.43 8.17 1b9bB1 GLY 736 HA2 -0.05 0.15 0.36 -0.51 4.01 3.96 1b9bB1 GLY 736 HA3 -0.02 0.04 0.36 -0.51 4.01 3.88 1b9bB1 ALA 737 H 0.02 0.14 -0.12 -0.55 8.40 7.90 1b9bB1 ALA 737 HA 0.01 -0.05 0.26 -0.75 4.34 3.82 1b9bB1 ALA 737 HB3 0.04 0.02 -0.05 -0.04 1.41 1.38 1b9bB1 SER 738 H 0.08 0.42 -0.93 -0.55 8.46 7.48 1b9bB1 SER 738 HA 0.21 0.04 0.41 -0.75 4.49 4.39 1b9bB1 SER 738 HB2 -0.09 -0.05 0.00 -0.04 3.95 3.77 1b9bB1 SER 738 HB3 0.17 -0.05 -0.10 -0.04 3.93 3.90 1b9bB1 LEU 739 H -0.07 0.71 -0.11 -0.55 8.37 8.35 1b9bB1 LEU 739 HA -0.40 0.09 0.59 -0.75 4.35 3.87 1b9bB1 LEU 739 HB2 -0.21 -0.05 0.17 -0.04 1.64 1.51 1b9bB1 LEU 739 HB3 -0.33 -0.07 -0.01 -0.04 1.64 1.19 1b9bB1 LEU 739 HG -0.13 0.10 0.04 -0.04 1.64 1.61 1b9bB1 LEU 739 HD13 -0.38 -0.03 0.02 -0.04 0.93 0.50 1b9bB1 LEU 739 HD23 -0.24 0.03 -0.04 -0.04 0.89 0.61 1b9bB1 LYS 740 H -0.16 0.03 -0.03 -0.55 8.42 7.71 1b9bB1 LYS 740 HA -0.40 0.17 0.48 -0.75 4.32 3.82 1b9bB1 LYS 740 HB2 -0.08 -0.04 0.10 -0.04 1.87 1.80 1b9bB1 LYS 740 HB3 -0.12 -0.15 0.23 -0.04 1.79 1.71 1b9bB1 LYS 740 HG2 -0.16 0.02 0.01 -0.04 1.46 1.29 1b9bB1 LYS 740 HG3 -0.10 0.01 0.03 -0.04 1.46 1.36 1b9bB1 LYS 740 HD2 -0.14 -0.01 0.05 -0.04 1.69 1.54 1b9bB1 LYS 740 HD3 -0.24 0.08 -0.02 -0.04 1.68 1.45 1b9bB1 LYS 740 HE2 -0.11 -0.01 0.00 -0.04 2.99 2.83 1b9bB1 LYS 740 HE3 -0.13 0.03 -0.01 -0.04 2.99 2.85 1b9bB1 GLU 741 H -0.11 0.16 0.16 -0.55 8.60 8.26 1b9bB1 GLU 741 HA 0.13 0.26 0.63 -0.75 4.29 4.55 1b9bB1 GLU 741 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.07 1b9bB1 GLU 741 HB3 0.05 0.05 0.10 -0.04 1.99 2.15 1b9bB1 GLU 741 HG2 -0.01 0.06 0.02 -0.04 2.34 2.38 1b9bB1 GLU 741 HG3 -0.07 0.09 -0.01 -0.04 2.34 2.30 1b9bB1 SER 742 H 0.00 0.05 -0.13 -0.55 8.46 7.84 1b9bB1 SER 742 HA 0.03 0.08 0.37 -0.75 4.49 4.21 1b9bB1 SER 742 HB2 0.02 -0.02 0.08 -0.04 3.95 3.99 1b9bB1 SER 742 HB3 0.00 0.02 0.11 -0.04 3.93 4.03 1b9bB1 PHE 743 H 0.23 0.24 -0.79 -0.55 8.34 7.47 1b9bB1 PHE 743 HA 0.00 -0.03 0.26 -0.75 4.62 4.09 1b9bB1 PHE 743 HB2 0.12 0.26 0.12 -0.04 3.15 3.60 1b9bB1 PHE 743 HB3 0.21 0.05 -0.03 -0.04 3.06 3.25 1b9bB1 PHE 743 HD2 0.05 -0.05 -0.23 -0.04 7.28 7.01 1b9bB1 PHE 743 HE2 0.02 0.01 -0.26 -0.04 7.38 7.11 1b9bB1 PHE 743 HZ 0.04 0.09 -0.15 -0.04 7.32 7.25 1b9bB1 ILE 744 H 0.22 0.39 -0.18 -0.55 8.25 8.13 1b9bB1 ILE 744 HA 0.03 0.07 0.32 -0.75 4.18 3.84 1b9bB1 ILE 744 HB 0.09 0.03 0.00 -0.04 1.89 1.97 1b9bB1 ILE 744 HG12 0.28 0.02 0.02 -0.04 1.49 1.77 1b9bB1 ILE 744 HG13 0.29 -0.05 0.18 -0.04 1.21 1.59 1b9bB1 ILE 744 HG23 0.08 -0.00 0.00 -0.04 0.93 0.97 1b9bB1 ILE 744 HD13 0.18 -0.01 0.02 -0.04 0.88 1.03 1b9bB1 GLU 745 H 0.02 0.18 -0.63 -0.55 8.60 7.62 1b9bB1 GLU 745 HA 0.02 0.09 0.47 -0.75 4.29 4.12 1b9bB1 GLU 745 HB2 0.02 -0.08 0.13 -0.04 2.09 2.12 1b9bB1 GLU 745 HB3 0.00 0.05 0.16 -0.04 1.99 2.16 1b9bB1 GLU 745 HG2 0.02 0.02 -0.03 -0.04 2.34 2.30 1b9bB1 GLU 745 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 1b9bB1 LEU 746 H -0.09 0.57 0.04 -0.55 8.37 8.36 1b9bB1 LEU 746 HA -0.03 -0.02 0.31 -0.75 4.35 3.86 1b9bB1 LEU 746 HB2 -0.41 0.20 0.06 -0.04 1.64 1.44 1b9bB1 LEU 746 HB3 -0.63 -0.03 -0.10 -0.04 1.64 0.84 1b9bB1 LEU 746 HG -0.11 0.20 0.00 -0.04 1.64 1.69 1b9bB1 LEU 746 HD13 -0.19 -0.01 -0.22 -0.04 0.93 0.46 1b9bB1 LEU 746 HD23 -0.20 -0.05 -0.30 -0.04 0.89 0.30 1b9bB1 ALA 747 H -0.24 0.54 -0.37 -0.55 8.40 7.77 1b9bB1 ALA 747 HA -0.01 0.00 0.24 -0.75 4.34 3.82 1b9bB1 ALA 747 HB3 -0.09 0.04 -0.03 -0.04 1.41 1.29 1b9bB1 ARG 748 H 0.01 0.36 -0.60 -0.55 8.46 7.68 1b9bB1 ARG 748 HA 0.08 0.02 0.41 -0.75 4.34 4.09 1b9bB1 ARG 748 HB2 0.03 0.13 0.29 -0.04 1.90 2.30 1b9bB1 ARG 748 HB3 0.04 -0.07 0.05 -0.04 1.80 1.78 1b9bB1 ARG 748 HG2 0.03 -0.06 -0.00 -0.04 1.67 1.60 1b9bB1 ARG 748 HG3 0.05 -0.02 0.04 -0.04 1.67 1.69 1b9bB1 ARG 748 HD2 0.04 0.20 0.04 -0.04 3.22 3.45 1b9bB1 ARG 748 HD3 0.03 -0.08 -0.00 -0.04 3.22 3.13 1b9bB1 ILE 749 H 0.06 0.45 0.01 -0.55 8.25 8.21 1b9bB1 ILE 749 HA 0.05 0.00 0.32 -0.75 4.18 3.80 1b9bB1 ILE 749 HB 0.25 0.10 0.10 -0.04 1.89 2.29 1b9bB1 ILE 749 HG12 0.06 -0.02 0.02 -0.04 1.49 1.50 1b9bB1 ILE 749 HG13 0.07 0.15 -0.01 -0.04 1.21 1.38 1b9bB1 ILE 749 HG23 0.05 -0.02 -0.21 -0.04 0.93 0.71 1b9bB1 ILE 749 HD13 0.13 -0.06 -0.01 -0.04 0.88 0.90 1b9bB1 MET 750 H 0.11 0.57 -0.22 -0.55 8.47 8.38 1b9bB1 MET 750 HA -0.07 0.03 0.21 -0.75 4.52 3.93 1b9bB1 MET 750 HB2 -0.12 0.09 -0.04 -0.04 2.15 2.04 1b9bB1 MET 750 HB3 -0.77 0.02 -0.21 -0.04 2.03 1.03 1b9bB1 MET 750 HG2 -0.09 0.05 -0.07 -0.04 2.63 2.48 1b9bB1 MET 750 HG3 0.61 -0.08 -0.10 -0.04 2.56 2.95 1b9bB1 MET 750 HE3 -1.23 0.02 -0.26 -0.04 2.10 0.58 1b9bB1 ARG 751 H 0.10 0.41 -0.59 -0.55 8.46 7.83 1b9bB1 ARG 751 HA 0.26 -0.02 0.40 -0.75 4.34 4.22 1b9bB1 ARG 751 HB2 0.23 0.17 0.17 -0.04 1.90 2.43 1b9bB1 ARG 751 HB3 0.11 0.05 0.05 -0.04 1.80 1.97 1b9bB1 ARG 751 HG2 0.24 -0.07 0.03 -0.04 1.67 1.82 1b9bB1 ARG 751 HG3 0.10 -0.04 0.01 -0.04 1.67 1.70 1b9bB1 ARG 751 HD2 0.08 0.02 -0.05 -0.04 3.22 3.23 1b9bB1 ARG 751 HD3 0.12 -0.02 0.23 -0.04 3.22 3.51 1b9bB1 GLY 752 H 0.03 0.54 -0.30 -0.55 8.43 8.16 1b9bB1 GLY 752 HA2 0.03 0.06 0.63 -0.51 4.01 4.21 1b9bB1 GLY 752 HA3 0.02 -0.04 0.38 -0.51 4.01 3.85 1b9bB1 VAL 753 H 0.01 0.19 -0.55 -0.55 8.24 7.33 1b9bB1 VAL 753 HA -0.02 0.05 0.54 -0.75 4.13 3.94 1b9bB1 VAL 753 HB -0.07 0.15 -0.08 -0.04 2.12 2.09 1b9bB1 VAL 753 HG13 -0.06 -0.01 0.09 -0.04 0.97 0.95 1b9bB1 VAL 753 HG23 -0.08 -0.02 -0.32 -0.04 0.95 0.49 1b9bB1 ILE 754 H 0.03 0.27 0.16 -0.55 8.25 8.15 1b9bB1 ILE 754 HA 0.02 0.20 0.92 -0.75 4.18 4.57 1b9bB1 ILE 754 HB 0.10 0.02 0.06 -0.04 1.89 2.03 1b9bB1 ILE 754 HG12 0.02 0.14 -0.14 -0.04 1.49 1.46 1b9bB1 ILE 754 HG13 0.01 -0.01 -0.36 -0.04 1.21 0.81 1b9bB1 ILE 754 HG23 0.07 -0.02 0.10 -0.04 0.93 1.05 1b9bB1 ILE 754 HD13 0.15 0.01 -0.10 -0.04 0.88 0.89 1b9bB1 SER 755 H 0.03 0.20 0.09 -0.55 8.46 8.23 1b9bB1 SER 755 HA 0.03 0.13 0.34 -0.75 4.49 4.23 1b9bB1 SER 755 HB2 0.02 0.16 -0.11 -0.04 3.95 3.97 1b9bB1 SER 755 HB3 0.01 0.00 -0.10 -0.04 3.93 3.80