============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. HIS 1 0.900 52.768 72.111 10.904 -99.200 -91.000 HIS 10 0.900 47.566 60.629 28.414 -99.200 -91.000 PHE 25 1.000 47.828 39.496 16.270 -99.200 -91.000 TRP 28 1.040 41.970 32.419 8.086 -99.200 -91.000 TRP6 28 1.020 44.288 32.700 8.385 -99.200 -91.000 HIS 41 0.900 45.566 55.720 13.434 -99.200 -91.000 TYR 54 0.840 52.279 39.612 20.922 -99.200 -91.000 PHE 58 1.000 51.245 38.143 25.640 -99.200 -91.000 HIS 72 0.900 44.250 37.435 0.801 -99.200 -91.000 PHE 74 1.000 44.395 43.295 6.721 -99.200 -91.000 TRP 81 1.040 52.280 51.136 9.774 -99.200 -91.000 TRP6 81 1.020 53.549 53.122 9.527 -99.200 -91.000 HIS 91 0.900 60.173 43.312 2.419 -99.200 -91.000 TRP 100 1.040 59.660 34.707 -9.942 -99.200 -91.000 TRP6 100 1.020 58.023 34.497 -11.635 -99.200 -91.000 PHE 105 1.000 62.843 52.497 -13.131 -99.200 -91.000 TYR 126 0.840 70.810 43.797 2.233 -99.200 -91.000 HIS 127 0.900 76.308 45.756 7.059 -99.200 -91.000 TYR 130 0.840 67.806 40.601 4.009 -99.200 -91.000 TYR 140 0.840 75.904 37.083 -7.242 -99.200 -91.000 HIS 141 0.900 71.381 39.182 -6.769 -99.200 -91.000 HIS 146 0.900 70.748 48.575 -16.665 -99.200 -91.000 TYR 157 0.840 76.941 58.167 6.131 -99.200 -91.000 TYR 159 0.840 77.745 67.943 4.974 -99.200 -91.000 HIS 177 0.900 74.255 71.295 -21.877 -99.200 -91.000 TYR 185 0.840 72.264 59.876 -22.545 -99.200 -91.000 HIS 208 0.900 75.228 77.911 -13.462 -99.200 -91.000 TYR 209 0.840 71.327 71.129 -17.432 -99.200 -91.000 HIS 213 0.900 73.104 74.273 -19.898 -99.200 -91.000 PHE 227 1.000 73.157 55.021 -17.105 -99.200 -91.000 TYR 240 0.840 63.818 68.946 -8.939 -99.200 -91.000 HIS 243 0.900 56.939 68.642 -7.796 -99.200 -91.000 TYR 244 0.840 60.707 58.753 -6.954 -99.200 -91.000 PHE 245 1.000 58.694 59.041 -2.462 -99.200 -91.000 HIS 262 0.900 54.848 49.475 -8.724 -99.200 -91.000 TYR 282 0.840 47.438 62.234 -6.193 -99.200 -91.000 TYR 302 0.840 46.201 47.991 -0.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dk5B1 HIS 408 HA 0.01 0.03 0.13 -0.75 4.63 4.05 1dk5B1 HIS 408 HB2 0.01 -0.04 -0.01 -0.04 3.26 3.18 1dk5B1 HIS 408 HB3 0.01 -0.00 0.09 -0.04 3.20 3.26 1dk5B1 HIS 408 HD2 0.01 0.03 0.04 -0.04 6.97 7.00 1dk5B1 HIS 408 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 1dk5B1 MET 409 H 0.07 0.12 0.14 -0.55 8.47 8.25 1dk5B1 MET 409 HA 0.06 0.09 0.97 -0.75 4.52 4.89 1dk5B1 MET 409 HB2 0.04 -0.01 0.25 -0.04 2.15 2.38 1dk5B1 MET 409 HB3 0.04 0.08 0.24 -0.04 2.03 2.35 1dk5B1 MET 409 HG2 0.05 -0.05 0.05 -0.04 2.63 2.64 1dk5B1 MET 409 HG3 0.05 -0.01 -0.06 -0.04 2.56 2.50 1dk5B1 MET 409 HE3 0.01 0.01 0.07 -0.04 2.10 2.16 1dk5B1 ALA 410 H 0.04 0.03 0.07 -0.55 8.40 8.00 1dk5B1 ALA 410 HA 0.02 -0.15 0.13 -0.75 4.34 3.59 1dk5B1 ALA 410 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 1dk5B1 SER 411 H -0.01 0.56 0.45 -0.55 8.46 8.91 1dk5B1 SER 411 HA -0.01 0.16 0.74 -0.75 4.49 4.63 1dk5B1 SER 411 HB2 -0.06 0.44 0.09 -0.04 3.95 4.38 1dk5B1 SER 411 HB3 -0.04 -0.23 -0.17 -0.04 3.93 3.45 1dk5B1 LEU 412 H -0.01 -0.03 0.16 -0.55 8.37 7.94 1dk5B1 LEU 412 HA -0.10 0.21 0.38 -0.75 4.35 4.09 1dk5B1 LEU 412 HB2 0.01 -0.03 -0.06 -0.04 1.64 1.51 1dk5B1 LEU 412 HB3 0.07 -0.12 0.03 -0.04 1.64 1.58 1dk5B1 LEU 412 HG 0.11 -0.04 -0.51 -0.04 1.64 1.16 1dk5B1 LEU 412 HD13 0.08 0.02 -0.15 -0.04 0.93 0.84 1dk5B1 LEU 412 HD23 0.30 -0.04 -0.10 -0.04 0.89 1.00 1dk5B1 THR 413 H 0.05 0.34 0.19 -0.55 8.28 8.31 1dk5B1 THR 413 HA 0.07 0.12 0.88 -0.75 4.39 4.71 1dk5B1 THR 413 HB 0.06 -0.03 -0.05 -0.04 4.32 4.26 1dk5B1 THR 413 HG23 0.03 0.06 -0.09 -0.04 1.22 1.18 1dk5B1 VAL 414 H 0.08 0.17 0.08 -0.55 8.24 8.02 1dk5B1 VAL 414 HA 0.16 0.32 0.80 -0.75 4.13 4.66 1dk5B1 VAL 414 HB 0.11 -0.13 -0.15 -0.04 2.12 1.91 1dk5B1 VAL 414 HG13 0.07 0.01 0.03 -0.04 0.97 1.04 1dk5B1 VAL 414 HG23 0.09 0.08 0.02 -0.04 0.95 1.10 1dk5B1 PRO 415 HA -0.02 0.02 0.34 -0.51 4.44 4.27 1dk5B1 PRO 415 HB2 0.03 0.01 -0.11 -0.04 2.28 2.17 1dk5B1 PRO 415 HB3 -0.01 -0.07 0.08 -0.04 2.02 1.98 1dk5B1 PRO 415 HG2 0.02 0.05 0.11 -0.04 2.03 2.17 1dk5B1 PRO 415 HG3 -0.10 0.05 0.08 -0.04 2.03 2.01 1dk5B1 PRO 415 HD2 0.08 0.03 0.22 -0.04 3.68 3.97 1dk5B1 PRO 415 HD3 0.16 0.33 0.38 -0.04 3.65 4.48 1dk5B1 ALA 416 H 0.01 0.06 0.09 -0.55 8.40 8.00 1dk5B1 ALA 416 HA 0.02 0.07 0.34 -0.75 4.34 4.01 1dk5B1 ALA 416 HB3 0.02 -0.01 0.15 -0.04 1.41 1.53 1dk5B1 HIS 417 H 0.12 0.11 0.08 -0.55 8.41 8.17 1dk5B1 HIS 417 HA 0.01 0.12 0.76 -0.75 4.63 4.77 1dk5B1 HIS 417 HB2 0.01 -0.05 0.09 -0.04 3.26 3.27 1dk5B1 HIS 417 HB3 0.01 -0.01 0.05 -0.04 3.20 3.20 1dk5B1 HIS 417 HD2 0.01 0.02 0.12 -0.04 6.97 7.08 1dk5B1 HIS 417 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.69 1dk5B1 VAL 418 H 0.15 0.12 0.07 -0.55 8.24 8.03 1dk5B1 VAL 418 HA 0.05 0.17 0.49 -0.75 4.13 4.07 1dk5B1 VAL 418 HB 0.05 -0.10 0.07 -0.04 2.12 2.10 1dk5B1 VAL 418 HG13 0.04 0.06 -0.14 -0.04 0.97 0.89 1dk5B1 VAL 418 HG23 0.07 0.03 -0.02 -0.04 0.95 0.99 1dk5B1 PRO 419 HA -0.02 -0.00 0.34 -0.51 4.44 4.25 1dk5B1 PRO 419 HB2 0.03 0.00 -0.03 -0.04 2.28 2.24 1dk5B1 PRO 419 HB3 0.01 -0.03 0.07 -0.04 2.02 2.03 1dk5B1 PRO 419 HG2 0.03 0.08 0.06 -0.04 2.03 2.16 1dk5B1 PRO 419 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1dk5B1 PRO 419 HD2 0.04 0.10 0.14 -0.04 3.68 3.92 1dk5B1 PRO 419 HD3 0.03 0.20 0.23 -0.04 3.65 4.07 1dk5B1 SER 420 H -0.01 0.08 0.18 -0.55 8.46 8.16 1dk5B1 SER 420 HA 0.00 0.17 0.56 -0.75 4.49 4.46 1dk5B1 SER 420 HB2 0.00 -0.01 0.10 -0.04 3.95 4.01 1dk5B1 SER 420 HB3 -0.01 0.13 0.14 -0.04 3.93 4.14 1dk5B1 ALA 421 H 0.03 0.20 0.15 -0.55 8.40 8.23 1dk5B1 ALA 421 HA 0.05 0.13 0.29 -0.75 4.34 4.07 1dk5B1 ALA 421 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 1dk5B1 ALA 422 H 0.04 0.13 -0.06 -0.55 8.40 7.96 1dk5B1 ALA 422 HA 0.08 0.07 0.29 -0.75 4.34 4.03 1dk5B1 ALA 422 HB3 0.03 0.03 0.03 -0.04 1.41 1.45 1dk5B1 GLU 423 H 0.04 0.04 -0.48 -0.55 8.60 7.65 1dk5B1 GLU 423 HA 0.04 0.04 0.41 -0.75 4.29 4.02 1dk5B1 GLU 423 HB2 0.02 0.16 0.15 -0.04 2.09 2.38 1dk5B1 GLU 423 HB3 0.02 0.05 -0.00 -0.04 1.99 2.01 1dk5B1 GLU 423 HG2 0.01 0.03 0.01 -0.04 2.34 2.36 1dk5B1 GLU 423 HG3 0.01 -0.09 0.03 -0.04 2.34 2.25 1dk5B1 ASP 424 H 0.05 0.59 -0.01 -0.55 8.40 8.48 1dk5B1 ASP 424 HA 0.04 0.02 0.29 -0.75 4.63 4.23 1dk5B1 ASP 424 HB2 0.07 0.04 0.16 -0.04 2.71 2.93 1dk5B1 ASP 424 HB3 0.08 -0.05 -0.10 -0.04 2.70 2.59 1dk5B1 CYS 425 H 0.12 0.73 -0.27 -0.55 8.50 8.53 1dk5B1 CYS 425 HA 0.26 0.01 0.35 -0.75 4.58 4.45 1dk5B1 CYS 425 HB2 0.24 0.08 0.11 -0.04 2.97 3.35 1dk5B1 CYS 425 HB3 0.37 -0.03 -0.03 -0.04 2.97 3.24 1dk5B1 GLU 426 H 0.12 0.66 0.10 -0.55 8.60 8.94 1dk5B1 GLU 426 HA 0.01 -0.05 0.36 -0.75 4.29 3.86 1dk5B1 GLU 426 HB2 0.05 0.09 0.24 -0.04 2.09 2.43 1dk5B1 GLU 426 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 1dk5B1 GLU 426 HG2 0.14 -0.04 0.06 -0.04 2.34 2.45 1dk5B1 GLU 426 HG3 0.12 0.11 0.08 -0.04 2.34 2.62 1dk5B1 GLN 427 H 0.03 0.81 -0.19 -0.55 8.47 8.57 1dk5B1 GLN 427 HA -0.02 -0.05 0.26 -0.75 4.36 3.80 1dk5B1 GLN 427 HB2 0.01 -0.02 -0.01 -0.04 2.15 2.08 1dk5B1 GLN 427 HB3 0.02 0.15 0.04 -0.04 2.02 2.18 1dk5B1 GLN 427 HG2 -0.02 0.03 -0.16 -0.04 2.40 2.21 1dk5B1 GLN 427 HG3 -0.01 -0.06 -0.03 -0.04 2.39 2.25 1dk5B1 GLN 427 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.87 1dk5B1 GLN 427 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.58 1dk5B1 LEU 428 H 0.03 0.45 -0.24 -0.55 8.37 8.06 1dk5B1 LEU 428 HA -0.17 -0.00 0.39 -0.75 4.35 3.81 1dk5B1 LEU 428 HB2 0.05 0.26 0.13 -0.04 1.64 2.03 1dk5B1 LEU 428 HB3 0.17 -0.06 0.12 -0.04 1.64 1.84 1dk5B1 LEU 428 HG -0.11 -0.08 -0.10 -0.04 1.64 1.30 1dk5B1 LEU 428 HD13 -0.09 -0.01 -0.02 -0.04 0.93 0.77 1dk5B1 LEU 428 HD23 0.13 -0.02 -0.09 -0.04 0.89 0.87 1dk5B1 ARG 429 H 0.02 1.05 0.07 -0.55 8.46 9.04 1dk5B1 ARG 429 HA 0.38 -0.05 0.38 -0.75 4.34 4.29 1dk5B1 ARG 429 HB2 -0.48 -0.01 0.03 -0.04 1.90 1.40 1dk5B1 ARG 429 HB3 -0.21 0.06 0.20 -0.04 1.80 1.80 1dk5B1 ARG 429 HG2 -0.18 -0.02 -0.16 -0.04 1.67 1.27 1dk5B1 ARG 429 HG3 -0.32 -0.05 -0.00 -0.04 1.67 1.26 1dk5B1 ARG 429 HD2 -2.09 0.00 -0.02 -0.04 3.22 1.07 1dk5B1 ARG 429 HD3 -0.50 0.01 -0.01 -0.04 3.22 2.68 1dk5B1 SER 430 H -0.08 0.50 -0.04 -0.55 8.46 8.30 1dk5B1 SER 430 HA -0.02 -0.03 0.36 -0.75 4.49 4.04 1dk5B1 SER 430 HB2 -0.03 -0.05 0.17 -0.04 3.95 4.00 1dk5B1 SER 430 HB3 -0.04 -0.05 0.11 -0.04 3.93 3.91 1dk5B1 ALA 431 H -0.22 0.65 -0.77 -0.55 8.40 7.51 1dk5B1 ALA 431 HA -0.13 0.13 0.84 -0.75 4.34 4.42 1dk5B1 ALA 431 HB3 -0.38 0.11 0.01 -0.04 1.41 1.12 1dk5B1 PHE 432 H -0.25 0.58 0.35 -0.55 8.34 8.46 1dk5B1 PHE 432 HA 0.00 -0.00 0.61 -0.75 4.62 4.48 1dk5B1 PHE 432 HB2 0.04 0.05 0.09 -0.04 3.15 3.29 1dk5B1 PHE 432 HB3 0.04 0.01 0.20 -0.04 3.06 3.26 1dk5B1 PHE 432 HD2 0.03 0.02 0.09 -0.04 7.28 7.38 1dk5B1 PHE 432 HE2 0.10 -0.05 -0.15 -0.04 7.38 7.24 1dk5B1 PHE 432 HZ -0.04 -0.03 -0.09 -0.04 7.32 7.11 1dk5B1 LYS 433 H 0.04 0.06 -0.61 -0.55 8.42 7.35 1dk5B1 LYS 433 HA 0.09 0.03 0.12 -0.75 4.32 3.81 1dk5B1 LYS 433 HB2 0.03 -0.01 0.03 -0.04 1.87 1.88 1dk5B1 LYS 433 HB3 0.02 -0.02 -0.06 -0.04 1.79 1.69 1dk5B1 LYS 433 HG2 -0.01 -0.06 -0.48 -0.04 1.46 0.86 1dk5B1 LYS 433 HG3 0.02 -0.06 -0.31 -0.04 1.46 1.06 1dk5B1 LYS 433 HD2 -0.03 0.53 -0.07 -0.04 1.69 2.09 1dk5B1 LYS 433 HD3 -0.03 -0.04 -0.06 -0.04 1.68 1.51 1dk5B1 LYS 433 HE2 0.00 -0.07 -0.08 -0.04 2.99 2.80 1dk5B1 LYS 433 HE3 0.00 -0.05 -0.04 -0.04 2.99 2.87 1dk5B1 GLY 434 H 0.11 0.32 -0.68 -0.55 8.43 7.64 1dk5B1 GLY 434 HA2 0.15 0.12 0.57 -0.51 4.01 4.34 1dk5B1 GLY 434 HA3 0.10 -0.02 0.26 -0.51 4.01 3.84 1dk5B1 TRP 435 H 0.26 0.19 0.09 -0.55 7.97 7.96 1dk5B1 TRP 435 HA 0.05 0.26 1.05 -0.75 4.62 5.23 1dk5B1 TRP 435 HB2 0.02 0.03 0.06 -0.04 3.23 3.31 1dk5B1 TRP 435 HB3 0.02 0.01 0.22 -0.04 3.23 3.44 1dk5B1 TRP 435 HD1 0.02 -0.00 0.03 -0.04 7.22 7.22 1dk5B1 TRP 435 HE1 0.03 -0.02 -0.03 -0.04 10.20 10.13 1dk5B1 TRP 435 HE3 0.04 0.05 -0.04 -0.04 7.59 7.60 1dk5B1 TRP 435 HZ2 0.06 -0.05 -0.06 -0.04 7.44 7.35 1dk5B1 TRP 435 HZ3 0.03 0.03 -0.01 -0.04 7.13 7.14 1dk5B1 TRP 435 HH2 0.04 -0.00 -0.24 -0.04 7.19 6.95 1dk5B1 GLY 436 H -0.31 0.32 0.17 -0.55 8.43 8.07 1dk5B1 GLY 436 HA2 -0.32 -0.03 0.33 -0.51 4.01 3.48 1dk5B1 GLY 436 HA3 -0.34 0.19 0.77 -0.51 4.01 4.12 1dk5B1 THR 437 H -0.07 0.07 -0.24 -0.55 8.28 7.49 1dk5B1 THR 437 HA -0.04 0.13 0.25 -0.75 4.39 3.97 1dk5B1 THR 437 HB 0.03 -0.12 -0.19 -0.04 4.32 3.99 1dk5B1 THR 437 HG23 0.00 0.04 -0.16 -0.04 1.22 1.06 1dk5B1 ASN 438 H -0.05 0.13 -0.03 -0.55 8.53 8.03 1dk5B1 ASN 438 HA -0.06 0.32 1.12 -0.75 4.76 5.38 1dk5B1 ASN 438 HB2 -0.11 0.11 0.09 -0.04 2.88 2.93 1dk5B1 ASN 438 HB3 -0.07 -0.09 0.18 -0.04 2.79 2.76 1dk5B1 ASN 438 HD21 -0.03 0.01 -0.23 -0.04 7.03 6.73 1dk5B1 ASN 438 HD22 -0.04 0.58 -1.04 -0.04 7.74 7.20 1dk5B1 GLU 439 H -0.08 0.21 -0.18 -0.55 8.60 8.00 1dk5B1 GLU 439 HA 0.14 0.05 0.32 -0.75 4.29 4.04 1dk5B1 GLU 439 HB2 -0.31 -0.01 0.08 -0.04 2.09 1.82 1dk5B1 GLU 439 HB3 -0.66 -0.01 0.05 -0.04 1.99 1.33 1dk5B1 GLU 439 HG2 -0.00 0.00 0.04 -0.04 2.34 2.34 1dk5B1 GLU 439 HG3 -0.13 0.06 -0.05 -0.04 2.34 2.17 1dk5B1 LYS 440 H -0.11 0.12 -0.24 -0.55 8.42 7.64 1dk5B1 LYS 440 HA -0.04 -0.03 0.29 -0.75 4.32 3.79 1dk5B1 LYS 440 HB2 -0.08 -0.05 0.07 -0.04 1.87 1.77 1dk5B1 LYS 440 HB3 -0.05 0.08 -0.01 -0.04 1.79 1.77 1dk5B1 LYS 440 HG2 -0.04 -0.04 0.04 -0.04 1.46 1.38 1dk5B1 LYS 440 HG3 -0.04 0.03 -0.01 -0.04 1.46 1.39 1dk5B1 LYS 440 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.56 1dk5B1 LYS 440 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.62 1dk5B1 LYS 440 HE2 -0.03 0.00 -0.07 -0.04 2.99 2.85 1dk5B1 LYS 440 HE3 -0.03 0.01 -0.24 -0.04 2.99 2.69 1dk5B1 LEU 441 H -0.04 0.88 -0.15 -0.55 8.37 8.51 1dk5B1 LEU 441 HA -0.02 0.06 0.48 -0.75 4.35 4.12 1dk5B1 LEU 441 HB2 -0.05 -0.07 0.11 -0.04 1.64 1.59 1dk5B1 LEU 441 HB3 -0.08 0.02 0.02 -0.04 1.64 1.56 1dk5B1 LEU 441 HG -0.03 -0.04 -0.00 -0.04 1.64 1.52 1dk5B1 LEU 441 HD13 -0.06 0.00 -0.01 -0.04 0.93 0.81 1dk5B1 LEU 441 HD23 -0.04 -0.00 -0.11 -0.04 0.89 0.70 1dk5B1 ILE 442 H -0.01 0.37 -0.12 -0.55 8.25 7.95 1dk5B1 ILE 442 HA -0.03 0.08 0.40 -0.75 4.18 3.88 1dk5B1 ILE 442 HB 0.14 0.00 0.13 -0.04 1.89 2.11 1dk5B1 ILE 442 HG12 -0.26 0.06 -0.10 -0.04 1.49 1.15 1dk5B1 ILE 442 HG13 -0.08 0.02 -0.18 -0.04 1.21 0.92 1dk5B1 ILE 442 HG23 0.09 -0.00 -0.08 -0.04 0.93 0.90 1dk5B1 ILE 442 HD13 0.10 -0.03 -0.11 -0.04 0.88 0.80 1dk5B1 ILE 443 H 0.11 0.44 -0.02 -0.55 8.25 8.22 1dk5B1 ILE 443 HA 0.10 0.01 0.28 -0.75 4.18 3.82 1dk5B1 ILE 443 HB 0.05 0.05 0.07 -0.04 1.89 2.02 1dk5B1 ILE 443 HG12 0.23 -0.00 -0.01 -0.04 1.49 1.66 1dk5B1 ILE 443 HG13 0.17 0.09 -0.07 -0.04 1.21 1.36 1dk5B1 ILE 443 HG23 0.02 0.02 -0.29 -0.04 0.93 0.63 1dk5B1 ILE 443 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 1dk5B1 SER 444 H 0.05 0.37 -0.17 -0.55 8.46 8.17 1dk5B1 SER 444 HA 0.20 0.01 0.23 -0.75 4.49 4.18 1dk5B1 SER 444 HB2 0.04 -0.03 0.01 -0.04 3.95 3.93 1dk5B1 SER 444 HB3 0.04 -0.06 0.11 -0.04 3.93 3.98 1dk5B1 ILE 445 H 0.08 0.34 -0.96 -0.55 8.25 7.16 1dk5B1 ILE 445 HA 0.11 0.16 0.91 -0.75 4.18 4.61 1dk5B1 ILE 445 HB 0.06 -0.06 0.09 -0.04 1.89 1.94 1dk5B1 ILE 445 HG12 0.03 -0.11 -0.19 -0.04 1.49 1.18 1dk5B1 ILE 445 HG13 0.03 0.49 0.09 -0.04 1.21 1.78 1dk5B1 ILE 445 HG23 0.05 -0.03 -0.04 -0.04 0.93 0.88 1dk5B1 ILE 445 HD13 -0.02 -0.07 -0.11 -0.04 0.88 0.64 1dk5B1 LEU 446 H 0.10 0.52 0.21 -0.55 8.37 8.66 1dk5B1 LEU 446 HA 0.15 -0.02 0.41 -0.75 4.35 4.13 1dk5B1 LEU 446 HB2 0.17 -0.01 0.03 -0.04 1.64 1.79 1dk5B1 LEU 446 HB3 0.23 0.01 0.00 -0.04 1.64 1.84 1dk5B1 LEU 446 HG 0.09 0.11 0.12 -0.04 1.64 1.91 1dk5B1 LEU 446 HD13 0.10 -0.03 -0.05 -0.04 0.93 0.91 1dk5B1 LEU 446 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 1dk5B1 ALA 447 H 0.06 0.80 -0.11 -0.55 8.40 8.60 1dk5B1 ALA 447 HA -0.17 0.08 0.44 -0.75 4.34 3.93 1dk5B1 ALA 447 HB3 -0.30 -0.03 -0.07 -0.04 1.41 0.97 1dk5B1 HIS 448 H 0.12 0.31 -0.82 -0.55 8.41 7.47 1dk5B1 HIS 448 HA 0.06 0.24 0.65 -0.75 4.63 4.83 1dk5B1 HIS 448 HB2 0.05 0.06 0.04 -0.04 3.26 3.36 1dk5B1 HIS 448 HB3 0.04 -0.11 0.32 -0.04 3.20 3.41 1dk5B1 HIS 448 HD2 0.01 0.07 -0.23 -0.04 6.97 6.77 1dk5B1 HIS 448 HE1 -0.05 -0.07 0.08 -0.04 7.75 7.67 1dk5B1 ARG 449 H 0.28 0.39 0.06 -0.55 8.46 8.63 1dk5B1 ARG 449 HA 0.13 0.06 0.88 -0.75 4.34 4.65 1dk5B1 ARG 449 HB2 0.14 0.16 0.12 -0.04 1.90 2.28 1dk5B1 ARG 449 HB3 0.07 -0.22 0.01 -0.04 1.80 1.62 1dk5B1 ARG 449 HG2 0.14 0.36 -0.35 -0.04 1.67 1.78 1dk5B1 ARG 449 HG3 0.09 -0.11 -0.17 -0.04 1.67 1.44 1dk5B1 ARG 449 HD2 0.07 -0.20 -0.02 -0.04 3.22 3.04 1dk5B1 ARG 449 HD3 0.10 0.14 0.20 -0.04 3.22 3.61 1dk5B1 THR 450 H 0.08 0.06 0.19 -0.55 8.28 8.06 1dk5B1 THR 450 HA 0.12 0.28 0.55 -0.75 4.39 4.58 1dk5B1 THR 450 HB 0.05 0.03 0.21 -0.04 4.32 4.56 1dk5B1 THR 450 HG23 0.07 0.06 0.04 -0.04 1.22 1.36 1dk5B1 ALA 451 H 0.01 0.23 0.23 -0.55 8.40 8.31 1dk5B1 ALA 451 HA -0.16 0.25 0.45 -0.75 4.34 4.13 1dk5B1 ALA 451 HB3 -0.04 0.02 0.19 -0.04 1.41 1.53 1dk5B1 ALA 452 H -0.01 0.03 -0.27 -0.55 8.40 7.60 1dk5B1 ALA 452 HA -0.03 0.21 0.92 -0.75 4.34 4.69 1dk5B1 ALA 452 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 1dk5B1 GLN 453 H 0.01 0.07 -0.11 -0.55 8.47 7.89 1dk5B1 GLN 453 HA 0.02 0.09 0.59 -0.75 4.36 4.30 1dk5B1 GLN 453 HB2 0.04 -0.04 0.25 -0.04 2.15 2.36 1dk5B1 GLN 453 HB3 0.04 0.12 0.09 -0.04 2.02 2.23 1dk5B1 GLN 453 HG2 0.03 0.06 0.06 -0.04 2.40 2.51 1dk5B1 GLN 453 HG3 0.03 -0.13 0.09 -0.04 2.39 2.35 1dk5B1 GLN 453 HE21 0.06 0.14 0.04 -0.04 6.97 7.18 1dk5B1 GLN 453 HE22 0.05 -0.03 0.04 -0.04 7.69 7.71 1dk5B1 ARG 454 H -0.02 0.73 -0.04 -0.55 8.46 8.58 1dk5B1 ARG 454 HA -0.01 0.01 0.28 -0.75 4.34 3.87 1dk5B1 ARG 454 HB2 -0.15 0.06 -0.02 -0.04 1.90 1.75 1dk5B1 ARG 454 HB3 -0.14 0.04 0.02 -0.04 1.80 1.68 1dk5B1 ARG 454 HG2 -0.01 -0.13 -0.00 -0.04 1.67 1.49 1dk5B1 ARG 454 HG3 -0.09 0.18 -0.25 -0.04 1.67 1.47 1dk5B1 ARG 454 HD2 -0.24 -0.15 0.04 -0.04 3.22 2.83 1dk5B1 ARG 454 HD3 -0.21 0.17 0.03 -0.04 3.22 3.17 1dk5B1 LYS 455 H -0.05 0.08 -0.65 -0.55 8.42 7.26 1dk5B1 LYS 455 HA -0.05 0.06 0.42 -0.75 4.32 4.00 1dk5B1 LYS 455 HB2 -0.05 0.11 0.18 -0.04 1.87 2.07 1dk5B1 LYS 455 HB3 -0.03 -0.01 0.22 -0.04 1.79 1.93 1dk5B1 LYS 455 HG2 -0.02 -0.01 -0.26 -0.04 1.46 1.13 1dk5B1 LYS 455 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.37 1dk5B1 LYS 455 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.64 1dk5B1 LYS 455 HD3 -0.02 -0.01 0.05 -0.04 1.68 1.66 1dk5B1 LYS 455 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1dk5B1 LYS 455 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 1dk5B1 LEU 456 H -0.00 0.81 0.02 -0.55 8.37 8.64 1dk5B1 LEU 456 HA 0.01 -0.03 0.40 -0.75 4.35 3.98 1dk5B1 LEU 456 HB2 0.01 0.08 0.23 -0.04 1.64 1.92 1dk5B1 LEU 456 HB3 0.02 0.08 0.24 -0.04 1.64 1.94 1dk5B1 LEU 456 HG 0.03 -0.10 -0.07 -0.04 1.64 1.46 1dk5B1 LEU 456 HD13 0.01 -0.01 0.12 -0.04 0.93 1.01 1dk5B1 LEU 456 HD23 0.02 -0.01 0.06 -0.04 0.89 0.92 1dk5B1 ILE 457 H 0.02 0.72 -0.42 -0.55 8.25 8.02 1dk5B1 ILE 457 HA 0.08 -0.11 0.37 -0.75 4.18 3.76 1dk5B1 ILE 457 HB 0.02 0.23 0.16 -0.04 1.89 2.25 1dk5B1 ILE 457 HG12 0.07 -0.12 -0.03 -0.04 1.49 1.36 1dk5B1 ILE 457 HG13 0.04 0.17 -0.06 -0.04 1.21 1.33 1dk5B1 ILE 457 HG23 0.07 -0.02 -0.23 -0.04 0.93 0.71 1dk5B1 ILE 457 HD13 0.05 0.01 -0.15 -0.04 0.88 0.76 1dk5B1 ARG 458 H -0.01 0.62 0.05 -0.55 8.46 8.58 1dk5B1 ARG 458 HA -0.06 -0.11 0.30 -0.75 4.34 3.73 1dk5B1 ARG 458 HB2 -0.04 0.15 0.19 -0.04 1.90 2.16 1dk5B1 ARG 458 HB3 -0.06 -0.10 0.05 -0.04 1.80 1.66 1dk5B1 ARG 458 HG2 -0.12 -0.19 0.03 -0.04 1.67 1.35 1dk5B1 ARG 458 HG3 -0.07 0.10 0.10 -0.04 1.67 1.75 1dk5B1 ARG 458 HD2 -0.11 0.04 -0.10 -0.04 3.22 3.01 1dk5B1 ARG 458 HD3 -0.08 0.08 -0.09 -0.04 3.22 3.08 1dk5B1 GLN 459 H 0.02 0.48 -0.69 -0.55 8.47 7.73 1dk5B1 GLN 459 HA 0.02 0.05 0.58 -0.75 4.36 4.26 1dk5B1 GLN 459 HB2 0.02 0.10 0.21 -0.04 2.15 2.44 1dk5B1 GLN 459 HB3 0.02 -0.06 0.05 -0.04 2.02 1.98 1dk5B1 GLN 459 HG2 -0.00 -0.03 -0.02 -0.04 2.40 2.31 1dk5B1 GLN 459 HG3 -0.00 0.22 -0.12 -0.04 2.39 2.44 1dk5B1 GLN 459 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 1dk5B1 GLN 459 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 1dk5B1 THR 460 H 0.06 0.59 0.21 -0.55 8.28 8.59 1dk5B1 THR 460 HA 0.04 0.02 0.35 -0.75 4.39 4.04 1dk5B1 THR 460 HB 0.04 -0.04 0.05 -0.04 4.32 4.32 1dk5B1 THR 460 HG23 0.04 0.10 0.15 -0.04 1.22 1.48 1dk5B1 TYR 461 H 0.27 0.55 -0.07 -0.55 8.29 8.48 1dk5B1 TYR 461 HA 0.44 -0.05 0.32 -0.75 4.56 4.51 1dk5B1 TYR 461 HB2 0.18 -0.06 -0.01 -0.04 3.06 3.12 1dk5B1 TYR 461 HB3 0.12 0.09 -0.11 -0.04 2.98 3.04 1dk5B1 TYR 461 HD2 0.16 0.10 -0.33 -0.04 7.15 7.04 1dk5B1 TYR 461 HE2 0.13 0.04 -0.23 -0.04 6.85 6.75 1dk5B1 ALA 462 H 0.20 0.27 -0.88 -0.55 8.40 7.44 1dk5B1 ALA 462 HA 0.23 0.27 0.61 -0.75 4.34 4.70 1dk5B1 ALA 462 HB3 0.08 0.03 0.20 -0.04 1.41 1.68 1dk5B1 GLU 463 H 0.04 0.51 0.24 -0.55 8.60 8.84 1dk5B1 GLU 463 HA -0.01 -0.05 0.34 -0.75 4.29 3.81 1dk5B1 GLU 463 HB2 -0.04 0.01 0.03 -0.04 2.09 2.05 1dk5B1 GLU 463 HB3 -0.02 -0.07 0.11 -0.04 1.99 1.96 1dk5B1 GLU 463 HG2 0.03 0.29 -0.06 -0.04 2.34 2.56 1dk5B1 GLU 463 HG3 0.00 -0.13 -0.05 -0.04 2.34 2.12 1dk5B1 THR 464 H -0.07 0.31 -1.02 -0.55 8.28 6.95 1dk5B1 THR 464 HA -0.29 0.03 0.74 -0.75 4.39 4.12 1dk5B1 THR 464 HB -0.58 -0.02 0.06 -0.04 4.32 3.73 1dk5B1 THR 464 HG23 -1.69 -0.04 -0.09 -0.04 1.22 -0.64 1dk5B1 PHE 465 H -0.30 0.23 0.07 -0.55 8.34 7.79 1dk5B1 PHE 465 HA -0.04 0.15 0.73 -0.75 4.62 4.71 1dk5B1 PHE 465 HB2 -0.17 0.04 0.08 -0.04 3.15 3.06 1dk5B1 PHE 465 HB3 -0.10 -0.14 0.17 -0.04 3.06 2.95 1dk5B1 PHE 465 HD2 -0.34 0.30 0.10 -0.04 7.28 7.30 1dk5B1 PHE 465 HE2 -0.19 -0.06 -0.02 -0.04 7.38 7.07 1dk5B1 PHE 465 HZ -0.11 -0.05 -0.04 -0.04 7.32 7.08 1dk5B1 GLY 466 H 0.21 -0.04 0.12 -0.55 8.43 8.16 1dk5B1 GLY 466 HA2 0.08 0.10 0.41 -0.51 4.01 4.08 1dk5B1 GLY 466 HA3 0.09 -0.14 0.43 -0.51 4.01 3.87 1dk5B1 GLU 467 H 0.09 -0.02 0.07 -0.55 8.60 8.20 1dk5B1 GLU 467 HA 0.05 0.06 0.22 -0.75 4.29 3.86 1dk5B1 GLU 467 HB2 0.06 -0.01 0.01 -0.04 2.09 2.10 1dk5B1 GLU 467 HB3 -0.01 -0.03 0.13 -0.04 1.99 2.04 1dk5B1 GLU 467 HG2 0.00 0.01 0.03 -0.04 2.34 2.35 1dk5B1 GLU 467 HG3 0.03 -0.03 0.07 -0.04 2.34 2.37 1dk5B1 ASP 468 H -0.02 0.07 0.18 -0.55 8.40 8.09 1dk5B1 ASP 468 HA -0.02 0.26 0.67 -0.75 4.63 4.79 1dk5B1 ASP 468 HB2 -0.03 0.15 0.09 -0.04 2.71 2.88 1dk5B1 ASP 468 HB3 -0.06 -0.09 0.13 -0.04 2.70 2.64 1dk5B1 LEU 469 H -0.26 0.31 0.07 -0.55 8.37 7.95 1dk5B1 LEU 469 HA -0.56 0.09 0.33 -0.75 4.35 3.46 1dk5B1 LEU 469 HB2 -0.61 0.08 0.06 -0.04 1.64 1.13 1dk5B1 LEU 469 HB3 -0.26 0.03 -0.01 -0.04 1.64 1.36 1dk5B1 LEU 469 HG -0.56 0.01 -0.03 -0.04 1.64 1.02 1dk5B1 LEU 469 HD13 -0.13 0.02 -0.10 -0.04 0.93 0.68 1dk5B1 LEU 469 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 1dk5B1 LEU 470 H -0.16 0.11 -0.33 -0.55 8.37 7.44 1dk5B1 LEU 470 HA -0.14 0.16 0.41 -0.75 4.35 4.03 1dk5B1 LEU 470 HB2 -0.10 0.02 -0.04 -0.04 1.64 1.48 1dk5B1 LEU 470 HB3 -0.10 0.07 0.02 -0.04 1.64 1.58 1dk5B1 LEU 470 HG -0.12 -0.08 -0.01 -0.04 1.64 1.39 1dk5B1 LEU 470 HD13 -0.09 0.02 -0.05 -0.04 0.93 0.77 1dk5B1 LEU 470 HD23 -0.11 0.03 -0.16 -0.04 0.89 0.60 1dk5B1 LYS 471 H -0.13 0.41 -0.32 -0.55 8.42 7.82 1dk5B1 LYS 471 HA -0.08 0.15 0.50 -0.75 4.32 4.13 1dk5B1 LYS 471 HB2 -0.07 -0.05 0.08 -0.04 1.87 1.80 1dk5B1 LYS 471 HB3 -0.07 0.05 -0.01 -0.04 1.79 1.72 1dk5B1 LYS 471 HG2 -0.03 0.01 0.00 -0.04 1.46 1.40 1dk5B1 LYS 471 HG3 -0.04 0.00 0.03 -0.04 1.46 1.41 1dk5B1 LYS 471 HD2 -0.05 0.02 0.01 -0.04 1.69 1.62 1dk5B1 LYS 471 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.55 1dk5B1 LYS 471 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1dk5B1 LYS 471 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.91 1dk5B1 GLU 472 H -0.23 0.21 -0.31 -0.55 8.60 7.73 1dk5B1 GLU 472 HA -0.22 0.07 0.48 -0.75 4.29 3.86 1dk5B1 GLU 472 HB2 -0.45 -0.02 0.08 -0.04 2.09 1.66 1dk5B1 GLU 472 HB3 -0.80 0.21 0.10 -0.04 1.99 1.45 1dk5B1 GLU 472 HG2 -1.84 0.00 0.01 -0.04 2.34 0.47 1dk5B1 GLU 472 HG3 -1.51 -0.01 0.01 -0.04 2.34 0.78 1dk5B1 LEU 473 H -0.20 0.19 -0.35 -0.55 8.37 7.47 1dk5B1 LEU 473 HA -0.06 0.06 0.54 -0.75 4.35 4.14 1dk5B1 LEU 473 HB2 -0.10 0.10 0.04 -0.04 1.64 1.64 1dk5B1 LEU 473 HB3 -0.08 -0.02 0.03 -0.04 1.64 1.53 1dk5B1 LEU 473 HG -0.10 0.14 -0.02 -0.04 1.64 1.62 1dk5B1 LEU 473 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.72 1dk5B1 LEU 473 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.88 1dk5B1 ASP 474 H -0.08 0.10 -0.74 -0.55 8.40 7.14 1dk5B1 ASP 474 HA -0.03 0.22 0.79 -0.75 4.63 4.86 1dk5B1 ASP 474 HB2 -0.06 0.03 0.11 -0.04 2.71 2.76 1dk5B1 ASP 474 HB3 -0.02 0.00 -0.12 -0.04 2.70 2.52 1dk5B1 ARG 475 H 0.04 0.23 -0.21 -0.55 8.46 7.97 1dk5B1 ARG 475 HA 0.11 0.00 0.33 -0.75 4.34 4.03 1dk5B1 ARG 475 HB2 0.40 -0.05 0.01 -0.04 1.90 2.22 1dk5B1 ARG 475 HB3 0.48 -0.04 0.06 -0.04 1.80 2.26 1dk5B1 ARG 475 HG2 0.06 0.04 0.08 -0.04 1.67 1.81 1dk5B1 ARG 475 HG3 0.18 0.02 0.11 -0.04 1.67 1.94 1dk5B1 ARG 475 HD2 0.09 -0.02 0.08 -0.04 3.22 3.33 1dk5B1 ARG 475 HD3 0.04 -0.02 0.10 -0.04 3.22 3.29 1dk5B1 GLU 476 H 0.16 0.30 -0.43 -0.55 8.60 8.07 1dk5B1 GLU 476 HA 0.14 0.12 0.63 -0.75 4.29 4.43 1dk5B1 GLU 476 HB2 0.48 0.11 -0.08 -0.04 2.09 2.55 1dk5B1 GLU 476 HB3 0.36 -0.06 -0.04 -0.04 1.99 2.21 1dk5B1 GLU 476 HG2 0.20 -0.27 -0.01 -0.04 2.34 2.21 1dk5B1 GLU 476 HG3 0.19 0.08 0.09 -0.04 2.34 2.67 1dk5B1 LEU 477 H 0.06 0.13 0.05 -0.55 8.37 8.07 1dk5B1 LEU 477 HA 0.03 0.04 0.64 -0.75 4.35 4.30 1dk5B1 LEU 477 HB2 -0.00 0.16 -0.39 -0.04 1.64 1.37 1dk5B1 LEU 477 HB3 -0.01 0.01 0.05 -0.04 1.64 1.66 1dk5B1 LEU 477 HG -0.03 -0.13 -0.12 -0.04 1.64 1.33 1dk5B1 LEU 477 HD13 -0.06 0.04 -0.07 -0.04 0.93 0.80 1dk5B1 LEU 477 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.80 1dk5B1 THR 478 H 0.03 0.09 0.11 -0.55 8.28 7.95 1dk5B1 THR 478 HA -0.07 0.26 0.80 -0.75 4.39 4.63 1dk5B1 THR 478 HB -0.18 0.04 0.12 -0.04 4.32 4.26 1dk5B1 THR 478 HG23 -0.05 0.00 -0.02 -0.04 1.22 1.12 1dk5B1 HIS 479 H 0.07 0.03 0.00 -0.55 8.41 7.97 1dk5B1 HIS 479 HA -0.01 0.26 0.87 -0.75 4.63 4.99 1dk5B1 HIS 479 HB2 0.09 -0.10 0.08 -0.04 3.26 3.29 1dk5B1 HIS 479 HB3 0.06 -0.05 0.08 -0.04 3.20 3.25 1dk5B1 HIS 479 HD2 0.03 0.03 0.02 -0.04 6.97 7.00 1dk5B1 HIS 479 HE1 0.12 0.07 -0.02 -0.04 7.75 7.87 1dk5B1 ASP 480 H -0.04 0.23 0.14 -0.55 8.40 8.19 1dk5B1 ASP 480 HA -0.14 0.14 0.31 -0.75 4.63 4.19 1dk5B1 ASP 480 HB2 -0.49 -0.04 0.13 -0.04 2.71 2.27 1dk5B1 ASP 480 HB3 -1.34 0.07 0.01 -0.04 2.70 1.40 1dk5B1 PHE 481 H 0.21 0.04 -0.22 -0.55 8.34 7.82 1dk5B1 PHE 481 HA 0.21 0.12 0.36 -0.75 4.62 4.56 1dk5B1 PHE 481 HB2 0.09 -0.12 -0.06 -0.04 3.15 3.01 1dk5B1 PHE 481 HB3 0.03 -0.05 0.06 -0.04 3.06 3.06 1dk5B1 PHE 481 HD2 -0.01 0.02 -0.10 -0.04 7.28 7.15 1dk5B1 PHE 481 HE2 -0.05 0.04 -0.05 -0.04 7.38 7.29 1dk5B1 PHE 481 HZ -0.03 0.01 -0.00 -0.04 7.32 7.25 1dk5B1 GLU 482 H 0.04 0.03 -0.19 -0.55 8.60 7.94 1dk5B1 GLU 482 HA -0.58 0.07 0.36 -0.75 4.29 3.39 1dk5B1 GLU 482 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.15 1dk5B1 GLU 482 HB3 -0.09 0.29 0.16 -0.04 1.99 2.31 1dk5B1 GLU 482 HG2 -0.07 0.07 0.04 -0.04 2.34 2.33 1dk5B1 GLU 482 HG3 0.15 -0.20 0.06 -0.04 2.34 2.31 1dk5B1 LYS 483 H -0.03 0.46 -0.19 -0.55 8.42 8.11 1dk5B1 LYS 483 HA -0.02 0.07 0.36 -0.75 4.32 3.96 1dk5B1 LYS 483 HB2 -0.01 0.00 0.03 -0.04 1.87 1.85 1dk5B1 LYS 483 HB3 0.02 0.01 -0.07 -0.04 1.79 1.71 1dk5B1 LYS 483 HG2 -0.00 0.07 -0.06 -0.04 1.46 1.43 1dk5B1 LYS 483 HG3 -0.02 -0.00 -0.25 -0.04 1.46 1.15 1dk5B1 LYS 483 HD2 -0.05 -0.17 -0.39 -0.04 1.69 1.03 1dk5B1 LYS 483 HD3 -0.01 0.00 -0.14 -0.04 1.68 1.50 1dk5B1 LYS 483 HE2 -0.04 -0.14 -0.46 -0.04 2.99 2.31 1dk5B1 LYS 483 HE3 -0.04 -0.02 -0.14 -0.04 2.99 2.75 1dk5B1 LEU 484 H 0.06 0.61 -0.15 -0.55 8.37 8.34 1dk5B1 LEU 484 HA 0.13 0.03 0.39 -0.75 4.35 4.15 1dk5B1 LEU 484 HB2 0.35 -0.05 0.06 -0.04 1.64 1.96 1dk5B1 LEU 484 HB3 0.25 0.01 0.11 -0.04 1.64 1.97 1dk5B1 LEU 484 HG 0.09 0.03 -0.28 -0.04 1.64 1.43 1dk5B1 LEU 484 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.96 1dk5B1 LEU 484 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 1dk5B1 VAL 485 H -0.11 0.50 -0.19 -0.55 8.24 7.88 1dk5B1 VAL 485 HA 0.13 0.10 0.55 -0.75 4.13 4.15 1dk5B1 VAL 485 HB -0.26 0.08 0.08 -0.04 2.12 1.98 1dk5B1 VAL 485 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.86 1dk5B1 VAL 485 HG23 -0.15 0.02 -0.05 -0.04 0.95 0.73 1dk5B1 LEU 486 H -0.05 0.48 -0.14 -0.55 8.37 8.11 1dk5B1 LEU 486 HA -0.05 0.01 0.36 -0.75 4.35 3.91 1dk5B1 LEU 486 HB2 -0.07 0.17 0.15 -0.04 1.64 1.86 1dk5B1 LEU 486 HB3 -0.07 -0.00 -0.02 -0.04 1.64 1.51 1dk5B1 LEU 486 HG -0.08 0.03 -0.09 -0.04 1.64 1.46 1dk5B1 LEU 486 HD13 -0.10 -0.00 -0.09 -0.04 0.93 0.69 1dk5B1 LEU 486 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.70 1dk5B1 VAL 487 H 0.04 0.47 -0.03 -0.55 8.24 8.18 1dk5B1 VAL 487 HA 0.03 -0.01 0.30 -0.75 4.13 3.69 1dk5B1 VAL 487 HB 0.14 0.02 -0.15 -0.04 2.12 2.09 1dk5B1 VAL 487 HG13 0.18 -0.01 -0.02 -0.04 0.97 1.07 1dk5B1 VAL 487 HG23 0.12 0.13 0.03 -0.04 0.95 1.19 1dk5B1 TRP 488 H 0.23 0.27 -0.47 -0.55 7.97 7.45 1dk5B1 TRP 488 HA -0.01 0.04 0.33 -0.75 4.62 4.24 1dk5B1 TRP 488 HB2 -0.02 -0.05 0.08 -0.04 3.23 3.20 1dk5B1 TRP 488 HB3 -0.02 0.06 0.11 -0.04 3.23 3.34 1dk5B1 TRP 488 HD1 -0.03 -0.11 -0.23 -0.04 7.22 6.81 1dk5B1 TRP 488 HE1 -0.05 0.52 0.03 -0.04 10.20 10.66 1dk5B1 TRP 488 HE3 -0.02 -0.01 0.14 -0.04 7.59 7.65 1dk5B1 TRP 488 HZ2 -0.04 0.12 0.05 -0.04 7.44 7.53 1dk5B1 TRP 488 HZ3 -0.03 -0.02 0.14 -0.04 7.13 7.19 1dk5B1 TRP 488 HH2 -0.02 -0.14 0.04 -0.04 7.19 7.02 1dk5B1 THR 489 H -0.05 0.44 -0.22 -0.55 8.28 7.90 1dk5B1 THR 489 HA -0.52 0.02 0.31 -0.75 4.39 3.45 1dk5B1 THR 489 HB -0.11 0.02 0.04 -0.04 4.32 4.23 1dk5B1 THR 489 HG23 -0.11 -0.06 -0.09 -0.04 1.22 0.92 1dk5B1 LEU 490 H -0.16 0.35 -0.28 -0.55 8.37 7.73 1dk5B1 LEU 490 HA -0.14 -0.09 0.34 -0.75 4.35 3.70 1dk5B1 LEU 490 HB2 -0.08 0.20 -0.06 -0.04 1.64 1.66 1dk5B1 LEU 490 HB3 -0.07 -0.16 -0.02 -0.04 1.64 1.35 1dk5B1 LEU 490 HG -0.09 0.20 -0.03 -0.04 1.64 1.68 1dk5B1 LEU 490 HD13 -0.02 -0.02 -0.19 -0.04 0.93 0.66 1dk5B1 LEU 490 HD23 -0.09 -0.04 -0.05 -0.04 0.89 0.68 1dk5B1 ASP 491 H -0.11 0.00 0.17 -0.55 8.40 7.92 1dk5B1 ASP 491 HA -0.16 0.23 0.60 -0.75 4.63 4.55 1dk5B1 ASP 491 HB2 -0.08 0.09 0.19 -0.04 2.71 2.86 1dk5B1 ASP 491 HB3 -0.06 -0.16 0.19 -0.04 2.70 2.63 1dk5B1 PRO 492 HA -0.04 0.15 0.31 -0.51 4.44 4.35 1dk5B1 PRO 492 HB2 -0.00 0.03 0.02 -0.04 2.28 2.28 1dk5B1 PRO 492 HB3 -0.02 0.13 0.16 -0.04 2.02 2.25 1dk5B1 PRO 492 HG2 -0.03 -0.14 0.12 -0.04 2.03 1.94 1dk5B1 PRO 492 HG3 -0.03 0.05 0.14 -0.04 2.03 2.15 1dk5B1 PRO 492 HD2 -0.11 0.03 0.33 -0.04 3.68 3.89 1dk5B1 PRO 492 HD3 -0.16 0.25 0.28 -0.04 3.65 3.98 1dk5B1 SER 493 H -0.02 0.07 -0.30 -0.55 8.46 7.66 1dk5B1 SER 493 HA 0.01 0.11 0.41 -0.75 4.49 4.27 1dk5B1 SER 493 HB2 -0.01 -0.00 0.04 -0.04 3.95 3.94 1dk5B1 SER 493 HB3 -0.01 -0.04 0.06 -0.04 3.93 3.90 1dk5B1 GLU 494 H -0.02 0.12 -0.08 -0.55 8.60 8.08 1dk5B1 GLU 494 HA 0.03 -0.00 0.33 -0.75 4.29 3.89 1dk5B1 GLU 494 HB2 -0.04 0.10 0.13 -0.04 2.09 2.25 1dk5B1 GLU 494 HB3 -0.02 0.02 -0.03 -0.04 1.99 1.92 1dk5B1 GLU 494 HG2 -0.03 0.04 0.06 -0.04 2.34 2.37 1dk5B1 GLU 494 HG3 -0.03 -0.06 0.10 -0.04 2.34 2.31 1dk5B1 ARG 495 H 0.00 0.55 -0.33 -0.55 8.46 8.13 1dk5B1 ARG 495 HA 0.11 -0.02 0.36 -0.75 4.34 4.04 1dk5B1 ARG 495 HB2 -0.01 0.12 -0.12 -0.04 1.90 1.85 1dk5B1 ARG 495 HB3 0.03 0.14 -0.00 -0.04 1.80 1.93 1dk5B1 ARG 495 HG2 0.10 -0.11 -0.14 -0.04 1.67 1.48 1dk5B1 ARG 495 HG3 0.10 -0.03 -0.00 -0.04 1.67 1.69 1dk5B1 ARG 495 HD2 0.08 -0.04 -0.13 -0.04 3.22 3.08 1dk5B1 ARG 495 HD3 0.12 -0.11 -0.25 -0.04 3.22 2.94 1dk5B1 ASP 496 H 0.05 0.55 -0.21 -0.55 8.40 8.25 1dk5B1 ASP 496 HA 0.06 0.03 0.47 -0.75 4.63 4.43 1dk5B1 ASP 496 HB2 0.04 0.10 0.23 -0.04 2.71 3.04 1dk5B1 ASP 496 HB3 0.04 -0.04 0.05 -0.04 2.70 2.71 1dk5B1 ALA 497 H 0.11 0.45 -0.10 -0.55 8.40 8.32 1dk5B1 ALA 497 HA 0.28 0.02 0.42 -0.75 4.34 4.31 1dk5B1 ALA 497 HB3 0.24 0.03 0.03 -0.04 1.41 1.68 1dk5B1 HIS 498 H 0.20 0.50 -0.19 -0.55 8.41 8.38 1dk5B1 HIS 498 HA 0.19 0.00 0.36 -0.75 4.63 4.43 1dk5B1 HIS 498 HB2 0.08 -0.04 0.03 -0.04 3.26 3.29 1dk5B1 HIS 498 HB3 0.06 0.12 0.14 -0.04 3.20 3.47 1dk5B1 HIS 498 HD2 0.08 -0.03 -0.03 -0.04 6.97 6.95 1dk5B1 HIS 498 HE1 0.03 -0.02 -0.10 -0.04 7.75 7.62 1dk5B1 LEU 499 H -0.02 0.64 -0.14 -0.55 8.37 8.30 1dk5B1 LEU 499 HA -0.33 -0.00 0.37 -0.75 4.35 3.64 1dk5B1 LEU 499 HB2 0.00 0.09 0.15 -0.04 1.64 1.84 1dk5B1 LEU 499 HB3 -0.02 -0.05 -0.04 -0.04 1.64 1.48 1dk5B1 LEU 499 HG -0.00 0.10 0.05 -0.04 1.64 1.74 1dk5B1 LEU 499 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.84 1dk5B1 LEU 499 HD23 -0.07 -0.03 -0.04 -0.04 0.89 0.71 1dk5B1 ALA 500 H 0.03 0.62 -0.26 -0.55 8.40 8.25 1dk5B1 ALA 500 HA 0.00 0.03 0.36 -0.75 4.34 3.97 1dk5B1 ALA 500 HB3 0.07 0.00 0.09 -0.04 1.41 1.53 1dk5B1 LYS 501 H 0.03 0.71 -0.04 -0.55 8.42 8.57 1dk5B1 LYS 501 HA 0.02 -0.02 0.31 -0.75 4.32 3.88 1dk5B1 LYS 501 HB2 -0.98 -0.02 0.10 -0.04 1.87 0.92 1dk5B1 LYS 501 HB3 -0.24 0.11 0.14 -0.04 1.79 1.75 1dk5B1 LYS 501 HG2 -1.33 -0.02 -0.05 -0.04 1.46 0.03 1dk5B1 LYS 501 HG3 -0.16 -0.00 -0.17 -0.04 1.46 1.08 1dk5B1 LYS 501 HD2 -0.10 -0.04 0.04 -0.04 1.69 1.56 1dk5B1 LYS 501 HD3 -0.16 -0.03 0.01 -0.04 1.68 1.46 1dk5B1 LYS 501 HE2 -0.03 -0.00 -0.08 -0.04 2.99 2.84 1dk5B1 LYS 501 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1dk5B1 GLU 502 H -0.11 0.65 -0.34 -0.55 8.60 8.25 1dk5B1 GLU 502 HA -0.01 -0.04 0.36 -0.75 4.29 3.85 1dk5B1 GLU 502 HB2 -0.17 0.07 0.06 -0.04 2.09 2.01 1dk5B1 GLU 502 HB3 -0.18 0.09 0.02 -0.04 1.99 1.87 1dk5B1 GLU 502 HG2 -0.01 0.03 -0.08 -0.04 2.34 2.23 1dk5B1 GLU 502 HG3 0.04 -0.10 0.04 -0.04 2.34 2.28 1dk5B1 ALA 503 H -0.04 0.40 -0.59 -0.55 8.40 7.63 1dk5B1 ALA 503 HA -0.01 0.07 0.36 -0.75 4.34 4.01 1dk5B1 ALA 503 HB3 -0.00 0.06 0.11 -0.04 1.41 1.53 1dk5B1 THR 504 H -0.02 0.37 -0.42 -0.55 8.28 7.66 1dk5B1 THR 504 HA -0.02 0.11 0.67 -0.75 4.39 4.39 1dk5B1 THR 504 HB 0.10 -0.00 0.05 -0.04 4.32 4.43 1dk5B1 THR 504 HG23 0.05 0.03 -0.14 -0.04 1.22 1.12 1dk5B1 LYS 505 H -0.05 0.37 -0.41 -0.55 8.42 7.77 1dk5B1 LYS 505 HA -0.16 0.13 0.82 -0.75 4.32 4.36 1dk5B1 LYS 505 HB2 0.01 0.12 0.07 -0.04 1.87 2.04 1dk5B1 LYS 505 HB3 0.04 -0.14 -0.03 -0.04 1.79 1.62 1dk5B1 LYS 505 HG2 -0.05 -0.00 -0.04 -0.04 1.46 1.33 1dk5B1 LYS 505 HG3 -0.03 0.21 -0.07 -0.04 1.46 1.53 1dk5B1 LYS 505 HD2 0.04 0.01 -0.06 -0.04 1.69 1.64 1dk5B1 LYS 505 HD3 0.05 0.00 -0.06 -0.04 1.68 1.63 1dk5B1 LYS 505 HE2 0.08 -0.08 -0.04 -0.04 2.99 2.91 1dk5B1 LYS 505 HE3 0.06 0.00 -0.01 -0.04 2.99 3.00 1dk5B1 ARG 506 H -0.04 0.15 0.14 -0.55 8.46 8.15 1dk5B1 ARG 506 HA -0.11 0.10 0.29 -0.75 4.34 3.85 1dk5B1 ARG 506 HB2 -0.04 0.04 0.17 -0.04 1.90 2.03 1dk5B1 ARG 506 HB3 0.03 -0.08 0.15 -0.04 1.80 1.86 1dk5B1 ARG 506 HG2 -0.54 0.02 -0.18 -0.04 1.67 0.93 1dk5B1 ARG 506 HG3 -0.20 0.02 0.03 -0.04 1.67 1.48 1dk5B1 ARG 506 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.15 1dk5B1 ARG 506 HD3 -0.19 -0.00 -0.01 -0.04 3.22 2.98 1dk5B1 TRP 507 H 0.27 0.07 -0.03 -0.55 7.97 7.74 1dk5B1 TRP 507 HA 0.01 0.10 0.41 -0.75 4.62 4.38 1dk5B1 TRP 507 HB2 0.00 -0.01 0.06 -0.04 3.23 3.24 1dk5B1 TRP 507 HB3 0.01 0.02 0.07 -0.04 3.23 3.29 1dk5B1 TRP 507 HD1 0.00 -0.03 0.05 -0.04 7.22 7.19 1dk5B1 TRP 507 HE1 0.00 0.00 0.00 -0.04 10.20 10.17 1dk5B1 TRP 507 HE3 0.01 0.02 0.06 -0.04 7.59 7.63 1dk5B1 TRP 507 HZ2 0.01 -0.00 0.00 -0.04 7.44 7.40 1dk5B1 TRP 507 HZ3 0.01 -0.00 0.02 -0.04 7.13 7.11 1dk5B1 TRP 507 HH2 0.01 -0.01 0.01 -0.04 7.19 7.16 1dk5B1 THR 508 H 0.10 0.20 -0.39 -0.55 8.28 7.64 1dk5B1 THR 508 HA 0.08 0.14 0.86 -0.75 4.39 4.71 1dk5B1 THR 508 HB 0.04 -0.03 0.08 -0.04 4.32 4.37 1dk5B1 THR 508 HG23 0.12 -0.05 -0.16 -0.04 1.22 1.09 1dk5B1 LYS 509 H -0.02 0.28 -0.15 -0.55 8.42 7.97 1dk5B1 LYS 509 HA -0.01 0.32 0.32 -0.75 4.32 4.19 1dk5B1 LYS 509 HB2 -0.06 0.03 -0.11 -0.04 1.87 1.69 1dk5B1 LYS 509 HB3 -0.05 -0.08 0.06 -0.04 1.79 1.68 1dk5B1 LYS 509 HG2 -0.01 -0.17 -0.25 -0.04 1.46 0.99 1dk5B1 LYS 509 HG3 -0.02 0.11 -0.01 -0.04 1.46 1.49 1dk5B1 LYS 509 HD2 -0.05 0.01 -0.06 -0.04 1.69 1.54 1dk5B1 LYS 509 HD3 -0.04 -0.09 -0.04 -0.04 1.68 1.46 1dk5B1 LYS 509 HE2 -0.03 -0.06 0.02 -0.04 2.99 2.87 1dk5B1 LYS 509 HE3 -0.01 -0.15 -0.02 -0.04 2.99 2.77 1dk5B1 SER 510 H 0.01 0.64 0.28 -0.55 8.46 8.84 1dk5B1 SER 510 HA 0.07 -0.00 0.69 -0.75 4.49 4.49 1dk5B1 SER 510 HB2 0.09 0.22 -0.04 -0.04 3.95 4.17 1dk5B1 SER 510 HB3 0.05 0.15 0.08 -0.04 3.93 4.17 1dk5B1 ASN 511 H -0.06 0.20 0.12 -0.55 8.53 8.25 1dk5B1 ASN 511 HA -0.06 0.17 0.53 -0.75 4.76 4.64 1dk5B1 ASN 511 HB2 -0.25 -0.02 0.11 -0.04 2.88 2.68 1dk5B1 ASN 511 HB3 -0.20 0.01 0.06 -0.04 2.79 2.62 1dk5B1 ASN 511 HD21 0.10 0.07 0.00 -0.04 7.03 7.16 1dk5B1 ASN 511 HD22 0.17 -0.06 0.02 -0.04 7.74 7.83 1dk5B1 PHE 512 H -0.10 0.10 -0.16 -0.55 8.34 7.62 1dk5B1 PHE 512 HA 0.01 0.10 0.43 -0.75 4.62 4.41 1dk5B1 PHE 512 HB2 0.07 -0.00 0.07 -0.04 3.15 3.25 1dk5B1 PHE 512 HB3 0.10 0.07 -0.04 -0.04 3.06 3.15 1dk5B1 PHE 512 HD2 0.04 0.02 0.01 -0.04 7.28 7.31 1dk5B1 PHE 512 HE2 0.00 0.05 -0.17 -0.04 7.38 7.22 1dk5B1 PHE 512 HZ -0.01 0.00 -0.04 -0.04 7.32 7.24 1dk5B1 VAL 513 H 0.16 0.13 -0.22 -0.55 8.24 7.76 1dk5B1 VAL 513 HA 0.14 0.04 0.20 -0.75 4.13 3.76 1dk5B1 VAL 513 HB 0.04 0.17 0.09 -0.04 2.12 2.38 1dk5B1 VAL 513 HG13 0.03 0.02 -0.15 -0.04 0.97 0.83 1dk5B1 VAL 513 HG23 0.07 -0.01 -0.01 -0.04 0.95 0.96 1dk5B1 LEU 514 H 0.01 0.26 -0.39 -0.55 8.37 7.71 1dk5B1 LEU 514 HA -0.00 0.06 0.35 -0.75 4.35 4.00 1dk5B1 LEU 514 HB2 -0.04 0.10 0.10 -0.04 1.64 1.77 1dk5B1 LEU 514 HB3 -0.03 -0.00 -0.01 -0.04 1.64 1.56 1dk5B1 LEU 514 HG -0.00 0.13 0.03 -0.04 1.64 1.75 1dk5B1 LEU 514 HD13 -0.01 -0.04 -0.09 -0.04 0.93 0.76 1dk5B1 LEU 514 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 1dk5B1 VAL 515 H -0.03 0.48 -0.14 -0.55 8.24 8.01 1dk5B1 VAL 515 HA -0.05 0.04 0.37 -0.75 4.13 3.74 1dk5B1 VAL 515 HB -0.09 -0.02 0.01 -0.04 2.12 1.98 1dk5B1 VAL 515 HG13 -0.12 0.11 0.08 -0.04 0.97 0.99 1dk5B1 VAL 515 HG23 -0.00 0.08 -0.06 -0.04 0.95 0.92 1dk5B1 GLU 516 H 0.04 0.65 -0.18 -0.55 8.60 8.57 1dk5B1 GLU 516 HA -0.14 -0.01 0.27 -0.75 4.29 3.66 1dk5B1 GLU 516 HB2 0.17 -0.06 -0.05 -0.04 2.09 2.12 1dk5B1 GLU 516 HB3 0.15 0.08 -0.01 -0.04 1.99 2.17 1dk5B1 GLU 516 HG2 0.24 0.05 -0.23 -0.04 2.34 2.35 1dk5B1 GLU 516 HG3 0.23 -0.03 -0.04 -0.04 2.34 2.46 1dk5B1 LEU 517 H 0.02 0.37 -0.44 -0.55 8.37 7.79 1dk5B1 LEU 517 HA 0.06 0.05 0.52 -0.75 4.35 4.22 1dk5B1 LEU 517 HB2 0.01 0.10 0.11 -0.04 1.64 1.82 1dk5B1 LEU 517 HB3 0.02 -0.06 -0.03 -0.04 1.64 1.52 1dk5B1 LEU 517 HG 0.05 0.16 -0.07 -0.04 1.64 1.74 1dk5B1 LEU 517 HD13 0.01 -0.03 -0.24 -0.04 0.93 0.63 1dk5B1 LEU 517 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 1dk5B1 ALA 518 H -0.02 0.41 -0.11 -0.55 8.40 8.14 1dk5B1 ALA 518 HA -0.02 0.06 0.47 -0.75 4.34 4.10 1dk5B1 ALA 518 HB3 -0.03 0.05 -0.06 -0.04 1.41 1.33 1dk5B1 CYS 519 H -0.06 0.47 -0.15 -0.55 8.50 8.21 1dk5B1 CYS 519 HA -0.05 0.27 0.87 -0.75 4.58 4.92 1dk5B1 CYS 519 HB2 -0.17 -0.04 -0.07 -0.04 2.97 2.64 1dk5B1 CYS 519 HB3 -0.13 -0.04 -0.18 -0.04 2.97 2.57 1dk5B1 THR 520 H -0.04 0.32 -0.17 -0.55 8.28 7.84 1dk5B1 THR 520 HA -0.00 0.24 0.62 -0.75 4.39 4.50 1dk5B1 THR 520 HB 0.32 -0.11 0.15 -0.04 4.32 4.65 1dk5B1 THR 520 HG23 -0.35 -0.02 -0.04 -0.04 1.22 0.76 1dk5B1 ARG 521 H 0.02 0.25 -0.88 -0.55 8.46 7.29 1dk5B1 ARG 521 HA 0.06 0.11 0.91 -0.75 4.34 4.66 1dk5B1 ARG 521 HB2 0.03 0.31 -0.08 -0.04 1.90 2.12 1dk5B1 ARG 521 HB3 0.03 -0.06 -0.16 -0.04 1.80 1.57 1dk5B1 ARG 521 HG2 0.04 -0.04 -0.09 -0.04 1.67 1.54 1dk5B1 ARG 521 HG3 0.05 -0.13 0.01 -0.04 1.67 1.56 1dk5B1 ARG 521 HD2 0.10 0.20 -0.26 -0.04 3.22 3.22 1dk5B1 ARG 521 HD3 0.08 0.10 -0.27 -0.04 3.22 3.08 1dk5B1 SER 522 H 0.03 0.06 0.11 -0.55 8.46 8.12 1dk5B1 SER 522 HA 0.01 0.20 0.47 -0.75 4.49 4.41 1dk5B1 SER 522 HB2 0.01 0.08 0.14 -0.04 3.95 4.14 1dk5B1 SER 522 HB3 0.02 0.04 0.19 -0.04 3.93 4.14 1dk5B1 PRO 523 HA 0.11 0.21 0.39 -0.51 4.44 4.64 1dk5B1 PRO 523 HB2 0.06 -0.21 0.10 -0.04 2.28 2.19 1dk5B1 PRO 523 HB3 0.14 0.20 -0.03 -0.04 2.02 2.29 1dk5B1 PRO 523 HG2 -0.05 0.08 -0.12 -0.04 2.03 1.90 1dk5B1 PRO 523 HG3 0.02 0.13 0.09 -0.04 2.03 2.23 1dk5B1 PRO 523 HD2 -0.01 -0.04 0.22 -0.04 3.68 3.80 1dk5B1 PRO 523 HD3 -0.00 0.24 0.30 -0.04 3.65 4.15 1dk5B1 LYS 524 H 0.10 0.12 -0.14 -0.55 8.42 7.95 1dk5B1 LYS 524 HA 0.17 0.05 0.38 -0.75 4.32 4.17 1dk5B1 LYS 524 HB2 0.08 0.03 0.11 -0.04 1.87 2.05 1dk5B1 LYS 524 HB3 0.04 -0.04 0.06 -0.04 1.79 1.81 1dk5B1 LYS 524 HG2 0.03 0.02 -0.02 -0.04 1.46 1.45 1dk5B1 LYS 524 HG3 0.03 -0.02 -0.28 -0.04 1.46 1.15 1dk5B1 LYS 524 HD2 0.07 -0.02 0.08 -0.04 1.69 1.78 1dk5B1 LYS 524 HD3 0.09 0.02 0.04 -0.04 1.68 1.78 1dk5B1 LYS 524 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1dk5B1 LYS 524 HE3 0.04 0.02 0.01 -0.04 2.99 3.01 1dk5B1 GLU 525 H 0.03 0.11 -0.26 -0.55 8.60 7.93 1dk5B1 GLU 525 HA 0.01 -0.07 0.39 -0.75 4.29 3.86 1dk5B1 GLU 525 HB2 0.03 0.20 0.12 -0.04 2.09 2.38 1dk5B1 GLU 525 HB3 0.02 0.02 -0.01 -0.04 1.99 1.98 1dk5B1 GLU 525 HG2 0.02 -0.03 0.07 -0.04 2.34 2.35 1dk5B1 GLU 525 HG3 0.02 -0.06 0.10 -0.04 2.34 2.36 1dk5B1 LEU 526 H 0.01 0.61 -0.23 -0.55 8.37 8.21 1dk5B1 LEU 526 HA -0.02 -0.01 0.39 -0.75 4.35 3.95 1dk5B1 LEU 526 HB2 0.01 0.08 0.03 -0.04 1.64 1.71 1dk5B1 LEU 526 HB3 -0.00 0.15 0.14 -0.04 1.64 1.88 1dk5B1 LEU 526 HG -0.06 -0.10 -0.12 -0.04 1.64 1.32 1dk5B1 LEU 526 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 1dk5B1 LEU 526 HD23 -0.01 0.09 0.06 -0.04 0.89 0.99 1dk5B1 VAL 527 H -0.10 0.48 -0.12 -0.55 8.24 7.94 1dk5B1 VAL 527 HA -0.22 0.06 0.53 -0.75 4.13 3.75 1dk5B1 VAL 527 HB -0.21 0.16 0.25 -0.04 2.12 2.29 1dk5B1 VAL 527 HG13 -0.19 -0.03 -0.13 -0.04 0.97 0.58 1dk5B1 VAL 527 HG23 -1.02 0.03 0.02 -0.04 0.95 -0.06 1dk5B1 LEU 528 H -0.05 0.60 0.10 -0.55 8.37 8.46 1dk5B1 LEU 528 HA -0.03 -0.00 0.38 -0.75 4.35 3.95 1dk5B1 LEU 528 HB2 -0.01 0.12 0.12 -0.04 1.64 1.83 1dk5B1 LEU 528 HB3 -0.01 -0.08 0.06 -0.04 1.64 1.56 1dk5B1 LEU 528 HG -0.01 0.14 0.03 -0.04 1.64 1.76 1dk5B1 LEU 528 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 1dk5B1 LEU 528 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.86 1dk5B1 ALA 529 H -0.03 0.62 -0.36 -0.55 8.40 8.09 1dk5B1 ALA 529 HA 0.02 -0.05 0.51 -0.75 4.34 4.07 1dk5B1 ALA 529 HB3 0.01 0.06 0.10 -0.04 1.41 1.54 1dk5B1 ARG 530 H -0.09 0.55 -0.10 -0.55 8.46 8.27 1dk5B1 ARG 530 HA -0.13 -0.07 0.52 -0.75 4.34 3.90 1dk5B1 ARG 530 HB2 -0.19 0.15 0.28 -0.04 1.90 2.10 1dk5B1 ARG 530 HB3 -0.29 -0.14 0.12 -0.04 1.80 1.44 1dk5B1 ARG 530 HG2 -0.17 -0.18 0.09 -0.04 1.67 1.36 1dk5B1 ARG 530 HG3 -0.12 0.32 0.19 -0.04 1.67 2.02 1dk5B1 ARG 530 HD2 -0.11 0.21 -0.06 -0.04 3.22 3.22 1dk5B1 ARG 530 HD3 -0.17 -0.08 -0.18 -0.04 3.22 2.75 1dk5B1 GLU 531 H -0.08 0.46 -0.35 -0.55 8.60 8.09 1dk5B1 GLU 531 HA -0.06 0.09 0.63 -0.75 4.29 4.20 1dk5B1 GLU 531 HB2 -0.00 0.13 0.12 -0.04 2.09 2.30 1dk5B1 GLU 531 HB3 0.06 -0.05 0.07 -0.04 1.99 2.02 1dk5B1 GLU 531 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.27 1dk5B1 GLU 531 HG3 -0.06 0.22 -0.06 -0.04 2.34 2.39 1dk5B1 ALA 532 H 0.03 0.39 -0.16 -0.55 8.40 8.11 1dk5B1 ALA 532 HA 0.04 0.03 0.53 -0.75 4.34 4.19 1dk5B1 ALA 532 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 1dk5B1 TYR 533 H 0.18 0.60 -0.13 -0.55 8.29 8.38 1dk5B1 TYR 533 HA 0.34 -0.02 0.41 -0.75 4.56 4.54 1dk5B1 TYR 533 HB2 0.03 0.10 0.17 -0.04 3.06 3.32 1dk5B1 TYR 533 HB3 -0.04 0.11 0.18 -0.04 2.98 3.20 1dk5B1 TYR 533 HD2 0.05 0.21 -0.12 -0.04 7.15 7.24 1dk5B1 TYR 533 HE2 -0.12 -0.03 -0.34 -0.04 6.85 6.33 1dk5B1 HIS 534 H 0.19 0.15 -0.59 -0.55 8.41 7.61 1dk5B1 HIS 534 HA 0.17 0.21 0.41 -0.75 4.63 4.67 1dk5B1 HIS 534 HB2 0.07 0.13 0.28 -0.04 3.26 3.70 1dk5B1 HIS 534 HB3 0.05 -0.04 -0.02 -0.04 3.20 3.14 1dk5B1 HIS 534 HD2 0.13 0.22 -0.17 -0.04 6.97 7.11 1dk5B1 HIS 534 HE1 -0.00 -0.03 -0.05 -0.04 7.75 7.62 1dk5B1 ALA 535 H 0.14 0.57 -0.02 -0.55 8.40 8.54 1dk5B1 ALA 535 HA 0.03 -0.01 0.37 -0.75 4.34 3.97 1dk5B1 ALA 535 HB3 0.01 -0.01 0.14 -0.04 1.41 1.51 1dk5B1 ARG 536 H -0.06 0.60 -0.13 -0.55 8.46 8.32 1dk5B1 ARG 536 HA -0.21 0.04 0.48 -0.75 4.34 3.90 1dk5B1 ARG 536 HB2 -0.30 -0.07 0.08 -0.04 1.90 1.57 1dk5B1 ARG 536 HB3 -0.61 0.01 0.15 -0.04 1.80 1.31 1dk5B1 ARG 536 HG2 -1.26 -0.05 -0.08 -0.04 1.67 0.24 1dk5B1 ARG 536 HG3 -1.21 0.06 -0.37 -0.04 1.67 0.10 1dk5B1 ARG 536 HD2 -0.29 0.03 0.01 -0.04 3.22 2.94 1dk5B1 ARG 536 HD3 -0.28 -0.05 -0.03 -0.04 3.22 2.81 1dk5B1 TYR 537 H -0.11 0.36 0.04 -0.55 8.29 8.04 1dk5B1 TYR 537 HA -0.07 0.15 0.56 -0.75 4.56 4.44 1dk5B1 TYR 537 HB2 -0.30 0.02 -0.00 -0.04 3.06 2.74 1dk5B1 TYR 537 HB3 -0.13 -0.03 0.07 -0.04 2.98 2.84 1dk5B1 TYR 537 HD2 -0.44 0.13 0.06 -0.04 7.15 6.86 1dk5B1 TYR 537 HE2 -0.16 -0.04 -0.11 -0.04 6.85 6.50 1dk5B1 LYS 538 H 0.06 0.44 -0.30 -0.55 8.42 8.07 1dk5B1 LYS 538 HA 0.05 0.12 0.31 -0.75 4.32 4.06 1dk5B1 LYS 538 HB2 0.03 0.08 0.09 -0.04 1.87 2.03 1dk5B1 LYS 538 HB3 0.01 -0.10 0.21 -0.04 1.79 1.87 1dk5B1 LYS 538 HG2 -0.01 0.05 -0.16 -0.04 1.46 1.31 1dk5B1 LYS 538 HG3 -0.00 -0.10 0.00 -0.04 1.46 1.32 1dk5B1 LYS 538 HD2 -0.00 -0.10 0.03 -0.04 1.69 1.57 1dk5B1 LYS 538 HD3 0.00 0.26 -0.02 -0.04 1.68 1.88 1dk5B1 LYS 538 HE2 -0.03 0.03 0.04 -0.04 2.99 2.99 1dk5B1 LYS 538 HE3 -0.02 -0.12 0.02 -0.04 2.99 2.83 1dk5B1 LYS 539 H 0.25 0.33 -0.18 -0.55 8.42 8.27 1dk5B1 LYS 539 HA 0.12 0.09 0.50 -0.75 4.32 4.27 1dk5B1 LYS 539 HB2 0.29 -0.03 -0.20 -0.04 1.87 1.89 1dk5B1 LYS 539 HB3 0.13 -0.14 0.06 -0.04 1.79 1.80 1dk5B1 LYS 539 HG2 0.06 0.08 -0.09 -0.04 1.46 1.47 1dk5B1 LYS 539 HG3 0.11 0.24 -0.68 -0.04 1.46 1.09 1dk5B1 LYS 539 HD2 0.04 0.03 -0.07 -0.04 1.69 1.65 1dk5B1 LYS 539 HD3 0.10 -0.05 -0.11 -0.04 1.68 1.57 1dk5B1 LYS 539 HE2 -0.06 -0.01 -0.06 -0.04 2.99 2.82 1dk5B1 LYS 539 HE3 0.01 -0.09 -0.07 -0.04 2.99 2.80 1dk5B1 SER 540 H 0.15 0.12 0.09 -0.55 8.46 8.27 1dk5B1 SER 540 HA 0.20 0.31 0.94 -0.75 4.49 5.18 1dk5B1 SER 540 HB2 0.04 0.06 0.01 -0.04 3.95 4.02 1dk5B1 SER 540 HB3 0.32 0.11 -0.11 -0.04 3.93 4.21 1dk5B1 LEU 541 H -0.75 0.26 0.11 -0.55 8.37 7.45 1dk5B1 LEU 541 HA -1.01 0.05 0.23 -0.75 4.35 2.87 1dk5B1 LEU 541 HB2 -0.48 0.01 0.16 -0.04 1.64 1.28 1dk5B1 LEU 541 HB3 -0.27 0.10 -0.01 -0.04 1.64 1.42 1dk5B1 LEU 541 HG -0.33 -0.03 -0.00 -0.04 1.64 1.24 1dk5B1 LEU 541 HD13 -0.12 0.04 -0.02 -0.04 0.93 0.78 1dk5B1 LEU 541 HD23 -0.13 -0.00 -0.05 -0.04 0.89 0.66 1dk5B1 GLU 542 H -0.15 0.09 -0.35 -0.55 8.60 7.64 1dk5B1 GLU 542 HA -0.08 0.12 0.23 -0.75 4.29 3.81 1dk5B1 GLU 542 HB2 -0.03 -0.01 -0.01 -0.04 2.09 2.01 1dk5B1 GLU 542 HB3 -0.05 0.12 -0.06 -0.04 1.99 1.95 1dk5B1 GLU 542 HG2 -0.01 -0.05 -0.07 -0.04 2.34 2.16 1dk5B1 GLU 542 HG3 -0.01 0.04 -0.07 -0.04 2.34 2.26 1dk5B1 GLU 543 H -0.03 0.21 -0.07 -0.55 8.60 8.16 1dk5B1 GLU 543 HA 0.01 0.09 0.42 -0.75 4.29 4.06 1dk5B1 GLU 543 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 1dk5B1 GLU 543 HB3 0.02 -0.03 0.12 -0.04 1.99 2.06 1dk5B1 GLU 543 HG2 0.05 -0.08 0.10 -0.04 2.34 2.36 1dk5B1 GLU 543 HG3 0.00 0.06 -0.24 -0.04 2.34 2.12 1dk5B1 ASP 544 H -0.01 0.39 -0.20 -0.55 8.40 8.03 1dk5B1 ASP 544 HA 0.04 0.08 0.45 -0.75 4.63 4.44 1dk5B1 ASP 544 HB2 0.08 0.04 -0.05 -0.04 2.71 2.74 1dk5B1 ASP 544 HB3 0.21 0.04 -0.13 -0.04 2.70 2.78 1dk5B1 VAL 545 H -0.01 0.50 -0.15 -0.55 8.24 8.03 1dk5B1 VAL 545 HA 0.08 0.06 0.39 -0.75 4.13 3.91 1dk5B1 VAL 545 HB -0.02 0.06 0.05 -0.04 2.12 2.17 1dk5B1 VAL 545 HG13 0.00 -0.00 -0.27 -0.04 0.97 0.66 1dk5B1 VAL 545 HG23 -0.05 0.09 -0.01 -0.04 0.95 0.94 1dk5B1 ALA 546 H 0.01 0.53 -0.16 -0.55 8.40 8.23 1dk5B1 ALA 546 HA 0.00 -0.00 0.38 -0.75 4.34 3.97 1dk5B1 ALA 546 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1dk5B1 TYR 547 H 0.07 0.32 -0.32 -0.55 8.29 7.80 1dk5B1 TYR 547 HA -0.12 0.01 0.47 -0.75 4.56 4.16 1dk5B1 TYR 547 HB2 -0.17 0.09 0.16 -0.04 3.06 3.11 1dk5B1 TYR 547 HB3 -0.49 0.10 0.14 -0.04 2.98 2.70 1dk5B1 TYR 547 HD2 -0.73 0.02 -0.05 -0.04 7.15 6.35 1dk5B1 TYR 547 HE2 -0.02 -0.03 -0.01 -0.04 6.85 6.74 1dk5B1 HIS 548 H -0.03 0.47 -0.21 -0.55 8.41 8.09 1dk5B1 HIS 548 HA -0.11 0.08 0.69 -0.75 4.63 4.54 1dk5B1 HIS 548 HB2 0.04 0.03 0.14 -0.04 3.26 3.42 1dk5B1 HIS 548 HB3 0.01 -0.06 0.22 -0.04 3.20 3.33 1dk5B1 HIS 548 HD2 0.05 -0.04 -0.00 -0.04 6.97 6.93 1dk5B1 HIS 548 HE1 0.13 -0.07 -0.03 -0.04 7.75 7.74 1dk5B1 THR 549 H -0.04 0.45 -0.45 -0.55 8.28 7.69 1dk5B1 THR 549 HA -0.02 0.08 0.82 -0.75 4.39 4.53 1dk5B1 THR 549 HB 0.05 -0.21 -0.05 -0.04 4.32 4.07 1dk5B1 THR 549 HG23 0.04 0.00 -0.26 -0.04 1.22 0.97 1dk5B1 THR 550 H -0.06 0.14 0.18 -0.55 8.28 7.99 1dk5B1 THR 550 HA -0.04 0.32 0.92 -0.75 4.39 4.83 1dk5B1 THR 550 HB -0.07 -0.10 0.12 -0.04 4.32 4.23 1dk5B1 THR 550 HG23 -0.09 0.05 -0.18 -0.04 1.22 0.96 1dk5B1 GLY 551 H -0.04 0.22 0.16 -0.55 8.43 8.23 1dk5B1 GLY 551 HA2 -0.03 0.13 0.37 -0.51 4.01 3.96 1dk5B1 GLY 551 HA3 -0.03 0.03 0.41 -0.51 4.01 3.91 1dk5B1 ASP 552 H -0.02 0.18 0.21 -0.55 8.40 8.21 1dk5B1 ASP 552 HA -0.09 0.12 0.39 -0.75 4.63 4.30 1dk5B1 ASP 552 HB2 -0.67 0.05 0.11 -0.04 2.71 2.16 1dk5B1 ASP 552 HB3 -0.24 0.04 0.14 -0.04 2.70 2.60 1dk5B1 HIS 553 H 0.27 0.15 -0.26 -0.55 8.41 8.02 1dk5B1 HIS 553 HA 0.14 0.02 0.37 -0.75 4.63 4.41 1dk5B1 HIS 553 HB2 -0.01 0.33 0.21 -0.04 3.26 3.76 1dk5B1 HIS 553 HB3 -0.01 0.03 -0.01 -0.04 3.20 3.18 1dk5B1 HIS 553 HD2 -0.05 0.05 0.01 -0.04 6.97 6.94 1dk5B1 HIS 553 HE1 0.03 -0.06 0.04 -0.04 7.75 7.70 1dk5B1 ARG 554 H 0.09 0.39 -0.39 -0.55 8.46 8.00 1dk5B1 ARG 554 HA 0.04 0.06 0.28 -0.75 4.34 3.97 1dk5B1 ARG 554 HB2 0.01 0.04 -0.49 -0.04 1.90 1.42 1dk5B1 ARG 554 HB3 0.01 0.02 -0.23 -0.04 1.80 1.56 1dk5B1 ARG 554 HG2 0.01 -0.08 -0.26 -0.04 1.67 1.31 1dk5B1 ARG 554 HG3 0.00 0.03 -0.05 -0.04 1.67 1.62 1dk5B1 ARG 554 HD2 -0.01 -0.09 -0.12 -0.04 3.22 2.96 1dk5B1 ARG 554 HD3 -0.00 -0.05 -0.05 -0.04 3.22 3.07 1dk5B1 LYS 555 H 0.04 0.25 -0.53 -0.55 8.42 7.63 1dk5B1 LYS 555 HA 0.02 0.04 0.28 -0.75 4.32 3.91 1dk5B1 LYS 555 HB2 -0.01 -0.04 0.00 -0.04 1.87 1.78 1dk5B1 LYS 555 HB3 0.01 0.15 0.08 -0.04 1.79 1.98 1dk5B1 LYS 555 HG2 0.03 0.02 -0.04 -0.04 1.46 1.42 1dk5B1 LYS 555 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 1dk5B1 LYS 555 HD2 -0.05 -0.09 -0.01 -0.04 1.69 1.50 1dk5B1 LYS 555 HD3 -0.05 0.10 0.01 -0.04 1.68 1.70 1dk5B1 LYS 555 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1dk5B1 LYS 555 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 1dk5B1 LEU 556 H 0.11 0.29 -0.46 -0.55 8.37 7.76 1dk5B1 LEU 556 HA 0.08 0.11 0.65 -0.75 4.35 4.44 1dk5B1 LEU 556 HB2 0.36 0.03 0.06 -0.04 1.64 2.04 1dk5B1 LEU 556 HB3 0.04 -0.04 0.14 -0.04 1.64 1.74 1dk5B1 LEU 556 HG -0.05 -0.02 -0.08 -0.04 1.64 1.44 1dk5B1 LEU 556 HD13 -0.27 -0.01 -0.15 -0.04 0.93 0.46 1dk5B1 LEU 556 HD23 -0.04 0.01 -0.18 -0.04 0.89 0.64 1dk5B1 LEU 557 H 0.03 0.46 0.11 -0.55 8.37 8.42 1dk5B1 LEU 557 HA -0.03 0.01 0.26 -0.75 4.35 3.84 1dk5B1 LEU 557 HB2 0.01 0.06 -0.00 -0.04 1.64 1.67 1dk5B1 LEU 557 HB3 -0.02 -0.02 -0.05 -0.04 1.64 1.52 1dk5B1 LEU 557 HG -0.04 -0.01 0.10 -0.04 1.64 1.65 1dk5B1 LEU 557 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.79 1dk5B1 LEU 557 HD23 -0.08 -0.00 -0.01 -0.04 0.89 0.75 1dk5B1 VAL 558 H 0.01 0.45 -0.40 -0.55 8.24 7.76 1dk5B1 VAL 558 HA -0.01 0.06 0.48 -0.75 4.13 3.91 1dk5B1 VAL 558 HB 0.00 0.11 0.02 -0.04 2.12 2.21 1dk5B1 VAL 558 HG13 -0.01 -0.03 -0.21 -0.04 0.97 0.69 1dk5B1 VAL 558 HG23 0.00 0.00 -0.08 -0.04 0.95 0.83 1dk5B1 PRO 559 HA 0.00 0.02 0.42 -0.51 4.44 4.37 1dk5B1 PRO 559 HB2 0.01 0.02 -0.08 -0.04 2.28 2.19 1dk5B1 PRO 559 HB3 0.01 -0.04 0.03 -0.04 2.02 1.98 1dk5B1 PRO 559 HG2 0.01 0.26 0.09 -0.04 2.03 2.35 1dk5B1 PRO 559 HG3 0.02 0.10 0.07 -0.04 2.03 2.18 1dk5B1 PRO 559 HD2 0.01 -0.05 -0.28 -0.04 3.68 3.33 1dk5B1 PRO 559 HD3 0.01 0.05 -0.00 -0.04 3.65 3.67 1dk5B1 LEU 560 H -0.01 0.41 -0.41 -0.55 8.37 7.82 1dk5B1 LEU 560 HA -0.01 0.13 0.41 -0.75 4.35 4.13 1dk5B1 LEU 560 HB2 -0.03 -0.01 -0.02 -0.04 1.64 1.53 1dk5B1 LEU 560 HB3 -0.04 0.01 -0.15 -0.04 1.64 1.43 1dk5B1 LEU 560 HG -0.03 0.02 -0.14 -0.04 1.64 1.45 1dk5B1 LEU 560 HD13 -0.07 -0.03 -0.10 -0.04 0.93 0.68 1dk5B1 LEU 560 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.75 1dk5B1 VAL 561 H -0.03 0.42 -0.15 -0.55 8.24 7.94 1dk5B1 VAL 561 HA -0.04 0.12 0.48 -0.75 4.13 3.94 1dk5B1 VAL 561 HB -0.07 -0.08 0.06 -0.04 2.12 1.98 1dk5B1 VAL 561 HG13 -0.04 0.09 0.02 -0.04 0.97 0.99 1dk5B1 VAL 561 HG23 -0.07 0.01 -0.16 -0.04 0.95 0.70 1dk5B1 SER 562 H -0.02 0.13 -0.69 -0.55 8.46 7.34 1dk5B1 SER 562 HA -0.04 0.01 0.54 -0.75 4.49 4.25 1dk5B1 SER 562 HB2 -0.02 0.20 0.03 -0.04 3.95 4.11 1dk5B1 SER 562 HB3 -0.00 -0.00 0.04 -0.04 3.93 3.93 1dk5B1 SER 563 H 0.01 0.35 -0.21 -0.55 8.46 8.06 1dk5B1 SER 563 HA 0.05 -0.12 0.45 -0.75 4.49 4.13 1dk5B1 SER 563 HB2 0.02 0.03 0.06 -0.04 3.95 4.02 1dk5B1 SER 563 HB3 0.02 0.11 0.19 -0.04 3.93 4.21 1dk5B1 TYR 564 H 0.15 0.09 0.05 -0.55 8.29 8.04 1dk5B1 TYR 564 HA -0.01 0.19 0.78 -0.75 4.56 4.77 1dk5B1 TYR 564 HB2 -0.00 0.07 -0.00 -0.04 3.06 3.09 1dk5B1 TYR 564 HB3 0.01 -0.07 0.18 -0.04 2.98 3.07 1dk5B1 TYR 564 HD2 0.00 0.05 -0.01 -0.04 7.15 7.15 1dk5B1 TYR 564 HE2 -0.00 -0.10 -0.15 -0.04 6.85 6.56 1dk5B1 ARG 565 H 0.09 0.30 -0.28 -0.55 8.46 8.01 1dk5B1 ARG 565 HA 0.02 0.03 0.30 -0.75 4.34 3.93 1dk5B1 ARG 565 HB2 0.02 -0.02 0.05 -0.04 1.90 1.90 1dk5B1 ARG 565 HB3 0.02 -0.09 0.03 -0.04 1.80 1.71 1dk5B1 ARG 565 HG2 0.02 0.10 -0.27 -0.04 1.67 1.48 1dk5B1 ARG 565 HG3 0.03 -0.01 -0.02 -0.04 1.67 1.62 1dk5B1 ARG 565 HD2 0.00 0.04 0.05 -0.04 3.22 3.27 1dk5B1 ARG 565 HD3 -0.00 -0.18 0.03 -0.04 3.22 3.03 1dk5B1 TYR 566 H 0.10 0.06 0.19 -0.55 8.29 8.09 1dk5B1 TYR 566 HA -0.16 0.12 0.66 -0.75 4.56 4.43 1dk5B1 TYR 566 HB2 -0.08 0.06 0.17 -0.04 3.06 3.17 1dk5B1 TYR 566 HB3 -0.05 -0.04 0.16 -0.04 2.98 3.00 1dk5B1 TYR 566 HD2 -0.06 0.10 -0.01 -0.04 7.15 7.14 1dk5B1 TYR 566 HE2 -0.03 0.02 0.03 -0.04 6.85 6.83 1dk5B1 GLY 567 H -1.30 0.01 0.24 -0.55 8.43 6.84 1dk5B1 GLY 567 HA2 -0.22 0.31 1.11 -0.51 4.01 4.71 1dk5B1 GLY 567 HA3 -0.33 -0.01 0.36 -0.51 4.01 3.52 1dk5B1 GLY 568 H -1.93 -0.05 0.13 -0.55 8.43 6.03 1dk5B1 GLY 568 HA2 -0.11 0.13 0.44 -0.51 4.01 3.96 1dk5B1 GLY 568 HA3 0.13 -0.07 0.43 -0.51 4.01 3.99 1dk5B1 GLU 569 H 0.07 0.04 0.22 -0.55 8.60 8.39 1dk5B1 GLU 569 HA 0.04 0.24 0.94 -0.75 4.29 4.76 1dk5B1 GLU 569 HB2 0.03 -0.04 0.06 -0.04 2.09 2.10 1dk5B1 GLU 569 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 1dk5B1 GLU 569 HG2 0.00 -0.08 -0.06 -0.04 2.34 2.16 1dk5B1 GLU 569 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1dk5B1 GLU 570 H 0.12 -0.11 0.08 -0.55 8.60 8.14 1dk5B1 GLU 570 HA 0.03 0.06 0.39 -0.75 4.29 4.02 1dk5B1 GLU 570 HB2 0.02 -0.02 -0.02 -0.04 2.09 2.03 1dk5B1 GLU 570 HB3 -0.00 0.05 0.08 -0.04 1.99 2.07 1dk5B1 GLU 570 HG2 0.02 0.06 0.06 -0.04 2.34 2.43 1dk5B1 GLU 570 HG3 0.04 0.06 0.10 -0.04 2.34 2.49 1dk5B1 VAL 571 H 0.01 0.32 0.27 -0.55 8.24 8.29 1dk5B1 VAL 571 HA 0.01 0.08 0.61 -0.75 4.13 4.08 1dk5B1 VAL 571 HB 0.01 -0.08 -0.06 -0.04 2.12 1.96 1dk5B1 VAL 571 HG13 0.02 0.11 -0.37 -0.04 0.97 0.68 1dk5B1 VAL 571 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.85 1dk5B1 ASP 572 H -0.00 0.21 0.05 -0.55 8.40 8.11 1dk5B1 ASP 572 HA -0.01 0.24 1.01 -0.75 4.63 5.11 1dk5B1 ASP 572 HB2 -0.03 0.11 -0.02 -0.04 2.71 2.73 1dk5B1 ASP 572 HB3 -0.02 0.01 0.20 -0.04 2.70 2.85 1dk5B1 LEU 573 H -0.00 0.30 0.02 -0.55 8.37 8.14 1dk5B1 LEU 573 HA -0.00 0.07 0.32 -0.75 4.35 3.98 1dk5B1 LEU 573 HB2 -0.00 0.01 0.13 -0.04 1.64 1.73 1dk5B1 LEU 573 HB3 -0.00 0.07 0.01 -0.04 1.64 1.68 1dk5B1 LEU 573 HG 0.01 -0.05 0.02 -0.04 1.64 1.58 1dk5B1 LEU 573 HD13 0.02 0.03 0.02 -0.04 0.93 0.95 1dk5B1 LEU 573 HD23 0.04 0.01 0.02 -0.04 0.89 0.92 1dk5B1 ARG 574 H -0.02 0.07 -0.26 -0.55 8.46 7.70 1dk5B1 ARG 574 HA -0.07 0.15 0.60 -0.75 4.34 4.27 1dk5B1 ARG 574 HB2 -0.03 -0.02 0.08 -0.04 1.90 1.90 1dk5B1 ARG 574 HB3 -0.03 0.06 0.04 -0.04 1.80 1.83 1dk5B1 ARG 574 HG2 -0.03 0.05 -0.04 -0.04 1.67 1.61 1dk5B1 ARG 574 HG3 -0.02 -0.07 0.02 -0.04 1.67 1.56 1dk5B1 ARG 574 HD2 -0.02 0.04 -0.00 -0.04 3.22 3.20 1dk5B1 ARG 574 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.20 1dk5B1 LEU 575 H -0.03 0.12 0.01 -0.55 8.37 7.93 1dk5B1 LEU 575 HA -0.02 0.05 0.36 -0.75 4.35 3.99 1dk5B1 LEU 575 HB2 -0.02 -0.05 0.17 -0.04 1.64 1.70 1dk5B1 LEU 575 HB3 -0.02 0.04 0.04 -0.04 1.64 1.66 1dk5B1 LEU 575 HG -0.02 0.01 0.04 -0.04 1.64 1.63 1dk5B1 LEU 575 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 1dk5B1 LEU 575 HD23 -0.01 -0.00 0.04 -0.04 0.89 0.88 1dk5B1 ALA 576 H -0.03 0.58 -0.27 -0.55 8.40 8.14 1dk5B1 ALA 576 HA 0.00 0.03 0.32 -0.75 4.34 3.94 1dk5B1 ALA 576 HB3 0.00 0.06 -0.10 -0.04 1.41 1.33 1dk5B1 LYS 577 H -0.14 0.47 -0.06 -0.55 8.42 8.13 1dk5B1 LYS 577 HA -0.53 0.04 0.41 -0.75 4.32 3.49 1dk5B1 LYS 577 HB2 -0.51 0.04 0.16 -0.04 1.87 1.51 1dk5B1 LYS 577 HB3 -0.23 0.04 0.16 -0.04 1.79 1.72 1dk5B1 LYS 577 HG2 -0.22 -0.01 -0.12 -0.04 1.46 1.07 1dk5B1 LYS 577 HG3 -1.31 0.00 0.03 -0.04 1.46 0.14 1dk5B1 LYS 577 HD2 -0.15 -0.00 0.00 -0.04 1.69 1.50 1dk5B1 LYS 577 HD3 -0.11 -0.03 -0.01 -0.04 1.68 1.50 1dk5B1 LYS 577 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.95 1dk5B1 LYS 577 HE3 0.29 0.03 -0.02 -0.04 2.99 3.24 1dk5B1 ALA 578 H -0.07 0.60 -0.11 -0.55 8.40 8.26 1dk5B1 ALA 578 HA -0.02 0.04 0.41 -0.75 4.34 4.02 1dk5B1 ALA 578 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1dk5B1 GLU 579 H -0.00 0.68 -0.05 -0.55 8.60 8.68 1dk5B1 GLU 579 HA 0.03 0.02 0.60 -0.75 4.29 4.19 1dk5B1 GLU 579 HB2 0.02 0.18 0.13 -0.04 2.09 2.37 1dk5B1 GLU 579 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.96 1dk5B1 GLU 579 HG2 0.01 -0.02 0.02 -0.04 2.34 2.32 1dk5B1 GLU 579 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 1dk5B1 SER 580 H 0.06 0.58 -0.09 -0.55 8.46 8.47 1dk5B1 SER 580 HA 0.21 -0.01 0.38 -0.75 4.49 4.31 1dk5B1 SER 580 HB2 0.21 0.13 0.17 -0.04 3.95 4.42 1dk5B1 SER 580 HB3 0.19 0.12 0.15 -0.04 3.93 4.35 1dk5B1 LYS 581 H 0.10 0.33 -0.52 -0.55 8.42 7.77 1dk5B1 LYS 581 HA 0.16 0.02 0.38 -0.75 4.32 4.13 1dk5B1 LYS 581 HB2 0.06 0.21 0.17 -0.04 1.87 2.28 1dk5B1 LYS 581 HB3 0.06 0.05 0.04 -0.04 1.79 1.90 1dk5B1 LYS 581 HG2 0.08 -0.05 0.00 -0.04 1.46 1.46 1dk5B1 LYS 581 HG3 0.10 -0.01 0.03 -0.04 1.46 1.53 1dk5B1 LYS 581 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.64 1dk5B1 LYS 581 HD3 0.04 0.04 -0.02 -0.04 1.68 1.69 1dk5B1 LYS 581 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1dk5B1 LYS 581 HE3 0.03 0.08 0.03 -0.04 2.99 3.09 1dk5B1 ILE 582 H 0.07 0.26 -0.19 -0.55 8.25 7.84 1dk5B1 ILE 582 HA 0.05 -0.02 0.36 -0.75 4.18 3.82 1dk5B1 ILE 582 HB 0.04 0.12 0.17 -0.04 1.89 2.18 1dk5B1 ILE 582 HG12 0.03 -0.05 0.05 -0.04 1.49 1.49 1dk5B1 ILE 582 HG13 0.03 0.29 0.21 -0.04 1.21 1.71 1dk5B1 ILE 582 HG23 0.02 -0.03 -0.09 -0.04 0.93 0.79 1dk5B1 ILE 582 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 1dk5B1 LEU 583 H 0.10 0.79 -0.10 -0.55 8.37 8.61 1dk5B1 LEU 583 HA 0.04 -0.03 0.32 -0.75 4.35 3.93 1dk5B1 LEU 583 HB2 0.19 0.10 0.19 -0.04 1.64 2.07 1dk5B1 LEU 583 HB3 0.05 -0.03 -0.00 -0.04 1.64 1.61 1dk5B1 LEU 583 HG 0.06 0.11 -0.04 -0.04 1.64 1.73 1dk5B1 LEU 583 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1dk5B1 LEU 583 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 1dk5B1 HIS 584 H 0.32 0.47 -0.05 -0.55 8.41 8.60 1dk5B1 HIS 584 HA 0.14 -0.03 0.31 -0.75 4.63 4.29 1dk5B1 HIS 584 HB2 -0.37 0.05 0.15 -0.04 3.26 3.05 1dk5B1 HIS 584 HB3 -0.08 0.14 0.18 -0.04 3.20 3.40 1dk5B1 HIS 584 HD2 -0.00 -0.01 -0.11 -0.04 6.97 6.81 1dk5B1 HIS 584 HE1 -0.04 0.03 -0.01 -0.04 7.75 7.69 1dk5B1 GLU 585 H 0.12 0.58 -0.05 -0.55 8.60 8.70 1dk5B1 GLU 585 HA -0.12 0.02 0.37 -0.75 4.29 3.81 1dk5B1 GLU 585 HB2 0.01 -0.04 0.01 -0.04 2.09 2.03 1dk5B1 GLU 585 HB3 0.10 0.02 0.10 -0.04 1.99 2.17 1dk5B1 GLU 585 HG2 0.05 0.21 0.14 -0.04 2.34 2.69 1dk5B1 GLU 585 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.27 1dk5B1 LYS 586 H -0.03 0.55 -0.11 -0.55 8.42 8.28 1dk5B1 LYS 586 HA -0.07 -0.04 0.39 -0.75 4.32 3.84 1dk5B1 LYS 586 HB2 -0.03 0.33 0.22 -0.04 1.87 2.36 1dk5B1 LYS 586 HB3 -0.04 -0.05 -0.00 -0.04 1.79 1.65 1dk5B1 LYS 586 HG2 -0.00 0.11 0.11 -0.04 1.46 1.64 1dk5B1 LYS 586 HG3 0.00 -0.13 -0.03 -0.04 1.46 1.26 1dk5B1 LYS 586 HD2 -0.02 -0.08 0.04 -0.04 1.69 1.59 1dk5B1 LYS 586 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 1dk5B1 LYS 586 HE2 -0.00 0.05 -0.00 -0.04 2.99 2.99 1dk5B1 LYS 586 HE3 0.00 -0.08 -0.01 -0.04 2.99 2.86 1dk5B1 ILE 587 H -0.12 0.70 -0.13 -0.55 8.25 8.15 1dk5B1 ILE 587 HA -0.40 -0.10 0.37 -0.75 4.18 3.31 1dk5B1 ILE 587 HB -0.12 0.14 0.09 -0.04 1.89 1.95 1dk5B1 ILE 587 HG12 -0.00 -0.07 -0.03 -0.04 1.49 1.35 1dk5B1 ILE 587 HG13 -0.04 0.00 -0.07 -0.04 1.21 1.06 1dk5B1 ILE 587 HG23 -0.08 0.01 -0.21 -0.04 0.93 0.60 1dk5B1 ILE 587 HD13 -0.00 -0.00 -0.14 -0.04 0.88 0.69 1dk5B1 SER 588 H -0.31 0.87 0.07 -0.55 8.46 8.55 1dk5B1 SER 588 HA -0.15 0.05 0.41 -0.75 4.49 4.05 1dk5B1 SER 588 HB2 -0.45 0.04 0.10 -0.04 3.95 3.60 1dk5B1 SER 588 HB3 -0.17 0.01 0.04 -0.04 3.93 3.77 1dk5B1 ASP 589 H -0.17 0.25 -0.78 -0.55 8.40 7.14 1dk5B1 ASP 589 HA -0.07 0.04 0.60 -0.75 4.63 4.45 1dk5B1 ASP 589 HB2 -0.10 0.06 0.19 -0.04 2.71 2.82 1dk5B1 ASP 589 HB3 -0.07 -0.12 0.04 -0.04 2.70 2.51 1dk5B1 LYS 590 H -0.31 0.64 -0.29 -0.55 8.42 7.90 1dk5B1 LYS 590 HA -0.74 0.03 0.37 -0.75 4.32 3.23 1dk5B1 LYS 590 HB2 -0.02 0.19 0.20 -0.04 1.87 2.20 1dk5B1 LYS 590 HB3 0.11 -0.14 0.22 -0.04 1.79 1.93 1dk5B1 LYS 590 HG2 -0.05 0.11 -0.43 -0.04 1.46 1.06 1dk5B1 LYS 590 HG3 0.04 -0.08 -0.04 -0.04 1.46 1.33 1dk5B1 LYS 590 HD2 0.16 -0.12 0.04 -0.04 1.69 1.73 1dk5B1 LYS 590 HD3 -0.22 0.36 0.12 -0.04 1.68 1.90 1dk5B1 LYS 590 HE2 -0.03 0.14 0.01 -0.04 2.99 3.07 1dk5B1 LYS 590 HE3 0.04 -0.09 0.00 -0.04 2.99 2.90 1dk5B1 ALA 591 H -0.31 0.66 -0.07 -0.55 8.40 8.13 1dk5B1 ALA 591 HA -0.01 0.09 0.67 -0.75 4.34 4.33 1dk5B1 ALA 591 HB3 -0.06 0.02 0.07 -0.04 1.41 1.40 1dk5B1 TYR 592 H 0.21 0.25 -0.26 -0.55 8.29 7.94 1dk5B1 TYR 592 HA 0.10 0.14 0.29 -0.75 4.56 4.33 1dk5B1 TYR 592 HB2 0.33 -0.06 -0.08 -0.04 3.06 3.21 1dk5B1 TYR 592 HB3 0.22 0.04 -0.00 -0.04 2.98 3.20 1dk5B1 TYR 592 HD2 0.05 -0.01 -0.05 -0.04 7.15 7.10 1dk5B1 TYR 592 HE2 0.02 0.11 0.02 -0.04 6.85 6.96 1dk5B1 SER 593 H 0.08 0.10 -0.28 -0.55 8.46 7.82 1dk5B1 SER 593 HA 0.15 0.21 0.60 -0.75 4.49 4.70 1dk5B1 SER 593 HB2 -0.48 0.01 0.12 -0.04 3.95 3.56 1dk5B1 SER 593 HB3 -1.24 -0.04 -0.01 -0.04 3.93 2.61 1dk5B1 ASP 594 H 0.07 0.43 -0.63 -0.55 8.40 7.72 1dk5B1 ASP 594 HA -0.00 0.06 0.42 -0.75 4.63 4.36 1dk5B1 ASP 594 HB2 -0.00 0.10 0.13 -0.04 2.71 2.89 1dk5B1 ASP 594 HB3 0.01 0.04 0.12 -0.04 2.70 2.84 1dk5B1 ASP 595 H 0.00 0.19 0.18 -0.55 8.40 8.23 1dk5B1 ASP 595 HA 0.02 0.11 0.35 -0.75 4.63 4.36 1dk5B1 ASP 595 HB2 0.01 -0.03 0.05 -0.04 2.71 2.69 1dk5B1 ASP 595 HB3 0.01 0.05 0.03 -0.04 2.70 2.74 1dk5B1 GLU 596 H 0.01 0.05 -0.45 -0.55 8.60 7.67 1dk5B1 GLU 596 HA 0.02 0.07 0.40 -0.75 4.29 4.02 1dk5B1 GLU 596 HB2 0.01 0.01 0.00 -0.04 2.09 2.08 1dk5B1 GLU 596 HB3 0.02 0.04 -0.04 -0.04 1.99 1.97 1dk5B1 GLU 596 HG2 0.01 -0.06 -0.04 -0.04 2.34 2.21 1dk5B1 GLU 596 HG3 0.01 0.05 -0.01 -0.04 2.34 2.34 1dk5B1 VAL 597 H 0.04 0.57 -0.17 -0.55 8.24 8.13 1dk5B1 VAL 597 HA 0.03 0.05 0.45 -0.75 4.13 3.91 1dk5B1 VAL 597 HB 0.12 0.05 0.07 -0.04 2.12 2.31 1dk5B1 VAL 597 HG13 0.07 0.00 -0.11 -0.04 0.97 0.89 1dk5B1 VAL 597 HG23 0.05 -0.03 0.03 -0.04 0.95 0.96 1dk5B1 ILE 598 H 0.08 0.35 -0.16 -0.55 8.25 7.96 1dk5B1 ILE 598 HA 0.05 0.04 0.29 -0.75 4.18 3.81 1dk5B1 ILE 598 HB 0.05 -0.02 -0.00 -0.04 1.89 1.88 1dk5B1 ILE 598 HG12 0.17 -0.03 -0.08 -0.04 1.49 1.51 1dk5B1 ILE 598 HG13 0.18 -0.02 -0.14 -0.04 1.21 1.19 1dk5B1 ILE 598 HG23 0.04 0.04 -0.11 -0.04 0.93 0.86 1dk5B1 ILE 598 HD13 0.10 0.07 -0.23 -0.04 0.88 0.77 1dk5B1 ARG 599 H 0.03 0.66 -0.19 -0.55 8.46 8.40 1dk5B1 ARG 599 HA 0.01 0.00 0.32 -0.75 4.34 3.92 1dk5B1 ARG 599 HB2 0.02 0.24 0.11 -0.04 1.90 2.23 1dk5B1 ARG 599 HB3 0.01 0.02 0.04 -0.04 1.80 1.83 1dk5B1 ARG 599 HG2 0.01 -0.04 -0.08 -0.04 1.67 1.52 1dk5B1 ARG 599 HG3 0.01 -0.01 -0.00 -0.04 1.67 1.62 1dk5B1 ARG 599 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.10 1dk5B1 ARG 599 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.10 1dk5B1 ILE 600 H 0.02 0.44 -0.25 -0.55 8.25 7.90 1dk5B1 ILE 600 HA 0.01 -0.04 0.41 -0.75 4.18 3.80 1dk5B1 ILE 600 HB 0.01 0.14 0.13 -0.04 1.89 2.13 1dk5B1 ILE 600 HG12 0.01 -0.11 0.02 -0.04 1.49 1.37 1dk5B1 ILE 600 HG13 0.01 0.06 0.11 -0.04 1.21 1.35 1dk5B1 ILE 600 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.69 1dk5B1 ILE 600 HD13 0.03 -0.02 0.00 -0.04 0.88 0.85 1dk5B1 LEU 601 H 0.00 0.53 -0.08 -0.55 8.37 8.27 1dk5B1 LEU 601 HA -0.03 0.05 0.42 -0.75 4.35 4.04 1dk5B1 LEU 601 HB2 -0.02 0.05 0.01 -0.04 1.64 1.64 1dk5B1 LEU 601 HB3 -0.05 -0.02 -0.02 -0.04 1.64 1.51 1dk5B1 LEU 601 HG -0.01 0.03 0.01 -0.04 1.64 1.63 1dk5B1 LEU 601 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.75 1dk5B1 LEU 601 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 1dk5B1 ALA 602 H -0.00 0.36 -0.36 -0.55 8.40 7.85 1dk5B1 ALA 602 HA -0.01 0.17 0.69 -0.75 4.34 4.43 1dk5B1 ALA 602 HB3 0.00 -0.03 -0.09 -0.04 1.41 1.26 1dk5B1 THR 603 H 0.01 0.45 0.09 -0.55 8.28 8.27 1dk5B1 THR 603 HA 0.02 0.12 0.70 -0.75 4.39 4.48 1dk5B1 THR 603 HB 0.01 -0.11 0.02 -0.04 4.32 4.21 1dk5B1 THR 603 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 1dk5B1 ARG 604 H 0.00 0.33 -0.09 -0.55 8.46 8.15 1dk5B1 ARG 604 HA 0.01 -0.06 0.46 -0.75 4.34 3.99 1dk5B1 ARG 604 HB2 -0.00 0.25 0.03 -0.04 1.90 2.14 1dk5B1 ARG 604 HB3 0.00 -0.15 -0.03 -0.04 1.80 1.59 1dk5B1 ARG 604 HG2 0.00 0.09 0.12 -0.04 1.67 1.84 1dk5B1 ARG 604 HG3 0.00 -0.06 -0.02 -0.04 1.67 1.55 1dk5B1 ARG 604 HD2 -0.00 -0.11 -0.01 -0.04 3.22 3.06 1dk5B1 ARG 604 HD3 -0.00 0.02 -0.11 -0.04 3.22 3.09 1dk5B1 SER 605 H 0.03 -0.05 0.19 -0.55 8.46 8.08 1dk5B1 SER 605 HA 0.03 0.25 0.49 -0.75 4.49 4.50 1dk5B1 SER 605 HB2 0.10 0.19 0.09 -0.04 3.95 4.29 1dk5B1 SER 605 HB3 0.14 -0.04 0.15 -0.04 3.93 4.14 1dk5B1 LYS 606 H -0.01 0.27 0.24 -0.55 8.42 8.37 1dk5B1 LYS 606 HA -0.04 0.15 0.44 -0.75 4.32 4.11 1dk5B1 LYS 606 HB2 -0.03 -0.09 0.20 -0.04 1.87 1.91 1dk5B1 LYS 606 HB3 -0.05 0.20 0.21 -0.04 1.79 2.10 1dk5B1 LYS 606 HG2 -0.04 0.08 0.18 -0.04 1.46 1.63 1dk5B1 LYS 606 HG3 -0.02 -0.10 0.21 -0.04 1.46 1.51 1dk5B1 LYS 606 HD2 -0.02 -0.16 0.12 -0.04 1.69 1.59 1dk5B1 LYS 606 HD3 -0.04 0.22 0.19 -0.04 1.68 2.01 1dk5B1 LYS 606 HE2 -0.03 0.15 0.18 -0.04 2.99 3.25 1dk5B1 LYS 606 HE3 -0.01 -0.10 0.13 -0.04 2.99 2.96 1dk5B1 ALA 607 H 0.01 0.13 -0.15 -0.55 8.40 7.84 1dk5B1 ALA 607 HA -0.01 0.11 0.52 -0.75 4.34 4.22 1dk5B1 ALA 607 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 1dk5B1 GLN 608 H 0.03 0.12 -0.09 -0.55 8.47 7.97 1dk5B1 GLN 608 HA 0.01 -0.10 0.45 -0.75 4.36 3.96 1dk5B1 GLN 608 HB2 0.02 0.01 0.13 -0.04 2.15 2.26 1dk5B1 GLN 608 HB3 0.01 0.15 0.08 -0.04 2.02 2.22 1dk5B1 GLN 608 HG2 -0.00 0.01 0.01 -0.04 2.40 2.37 1dk5B1 GLN 608 HG3 0.00 0.10 -0.13 -0.04 2.39 2.32 1dk5B1 GLN 608 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.86 1dk5B1 GLN 608 HE22 0.00 0.12 -0.13 -0.04 7.69 7.64 1dk5B1 LEU 609 H -0.01 0.57 -0.51 -0.55 8.37 7.88 1dk5B1 LEU 609 HA -0.01 -0.03 0.38 -0.75 4.35 3.93 1dk5B1 LEU 609 HB2 -0.05 0.17 0.03 -0.04 1.64 1.75 1dk5B1 LEU 609 HB3 -0.06 -0.05 -0.11 -0.04 1.64 1.38 1dk5B1 LEU 609 HG -0.02 -0.02 -0.21 -0.04 1.64 1.36 1dk5B1 LEU 609 HD13 -0.04 0.03 -0.10 -0.04 0.93 0.78 1dk5B1 LEU 609 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.70 1dk5B1 ASN 610 H -0.03 0.43 -0.16 -0.55 8.53 8.22 1dk5B1 ASN 610 HA -0.07 0.02 0.45 -0.75 4.76 4.40 1dk5B1 ASN 610 HB2 -0.07 0.15 0.18 -0.04 2.88 3.09 1dk5B1 ASN 610 HB3 -0.01 0.04 0.24 -0.04 2.79 3.01 1dk5B1 ASN 610 HD21 0.08 -0.03 -0.03 -0.04 7.03 7.01 1dk5B1 ASN 610 HD22 -0.05 -0.00 0.05 -0.04 7.74 7.70 1dk5B1 ALA 611 H 0.02 0.69 -0.04 -0.55 8.40 8.52 1dk5B1 ALA 611 HA 0.05 0.00 0.41 -0.75 4.34 4.05 1dk5B1 ALA 611 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 1dk5B1 THR 612 H 0.03 0.56 -0.26 -0.55 8.28 8.07 1dk5B1 THR 612 HA 0.09 -0.04 0.29 -0.75 4.39 3.98 1dk5B1 THR 612 HB 0.03 0.23 0.20 -0.04 4.32 4.74 1dk5B1 THR 612 HG23 0.08 -0.01 -0.14 -0.04 1.22 1.11 1dk5B1 LEU 613 H 0.05 0.68 -0.00 -0.55 8.37 8.54 1dk5B1 LEU 613 HA 0.11 -0.03 0.43 -0.75 4.35 4.11 1dk5B1 LEU 613 HB2 0.05 0.12 0.09 -0.04 1.64 1.86 1dk5B1 LEU 613 HB3 0.09 -0.12 0.01 -0.04 1.64 1.58 1dk5B1 LEU 613 HG -0.04 0.18 0.04 -0.04 1.64 1.78 1dk5B1 LEU 613 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1dk5B1 LEU 613 HD23 -0.11 -0.04 -0.01 -0.04 0.89 0.69 1dk5B1 ASN 614 H 0.11 0.71 -0.19 -0.55 8.53 8.61 1dk5B1 ASN 614 HA 0.12 -0.01 0.48 -0.75 4.76 4.60 1dk5B1 ASN 614 HB2 0.10 0.18 0.23 -0.04 2.88 3.35 1dk5B1 ASN 614 HB3 0.08 -0.08 -0.01 -0.04 2.79 2.75 1dk5B1 ASN 614 HD21 0.07 -0.03 -0.06 -0.04 7.03 6.97 1dk5B1 ASN 614 HD22 0.06 -0.06 -0.05 -0.04 7.74 7.65 1dk5B1 HIS 615 H 0.20 0.64 -0.00 -0.55 8.41 8.70 1dk5B1 HIS 615 HA 0.05 -0.02 0.35 -0.75 4.63 4.25 1dk5B1 HIS 615 HB2 0.05 -0.04 0.05 -0.04 3.26 3.28 1dk5B1 HIS 615 HB3 0.09 0.22 0.08 -0.04 3.20 3.55 1dk5B1 HIS 615 HD2 0.06 0.03 -0.17 -0.04 6.97 6.85 1dk5B1 HIS 615 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.67 1dk5B1 TYR 616 H 0.30 0.37 -0.42 -0.55 8.29 7.99 1dk5B1 TYR 616 HA 0.22 -0.03 0.32 -0.75 4.56 4.31 1dk5B1 TYR 616 HB2 0.12 0.03 0.13 -0.04 3.06 3.30 1dk5B1 TYR 616 HB3 0.10 0.22 0.17 -0.04 2.98 3.44 1dk5B1 TYR 616 HD2 0.08 0.08 -0.17 -0.04 7.15 7.09 1dk5B1 TYR 616 HE2 0.02 0.06 -0.07 -0.04 6.85 6.82 1dk5B1 LYS 617 H 0.18 0.46 -0.22 -0.55 8.42 8.29 1dk5B1 LYS 617 HA 0.20 0.14 0.29 -0.75 4.32 4.19 1dk5B1 LYS 617 HB2 0.15 -0.05 0.08 -0.04 1.87 2.01 1dk5B1 LYS 617 HB3 0.08 0.05 0.11 -0.04 1.79 1.99 1dk5B1 LYS 617 HG2 0.05 0.02 -0.14 -0.04 1.46 1.36 1dk5B1 LYS 617 HG3 0.09 0.06 -0.16 -0.04 1.46 1.41 1dk5B1 LYS 617 HD2 0.07 -0.10 0.00 -0.04 1.69 1.62 1dk5B1 LYS 617 HD3 0.06 0.00 -0.01 -0.04 1.68 1.69 1dk5B1 LYS 617 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 1dk5B1 LYS 617 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1dk5B1 ASP 618 H -0.03 0.46 -0.05 -0.55 8.40 8.23 1dk5B1 ASP 618 HA -0.06 0.04 0.35 -0.75 4.63 4.21 1dk5B1 ASP 618 HB2 -0.21 0.07 0.07 -0.04 2.71 2.59 1dk5B1 ASP 618 HB3 -0.10 -0.05 0.07 -0.04 2.70 2.58 1dk5B1 GLU 619 H -0.23 0.27 -0.48 -0.55 8.60 7.61 1dk5B1 GLU 619 HA -0.30 0.13 0.75 -0.75 4.29 4.11 1dk5B1 GLU 619 HB2 -0.70 -0.02 0.14 -0.04 2.09 1.47 1dk5B1 GLU 619 HB3 -0.81 -0.03 -0.01 -0.04 1.99 1.10 1dk5B1 GLU 619 HG2 -0.40 -0.03 -0.07 -0.04 2.34 1.80 1dk5B1 GLU 619 HG3 -0.69 0.14 -0.04 -0.04 2.34 1.71 1dk5B1 HIS 620 H -0.44 0.33 0.06 -0.55 8.41 7.81 1dk5B1 HIS 620 HA -0.17 0.07 0.42 -0.75 4.63 4.21 1dk5B1 HIS 620 HB2 -0.28 0.17 0.07 -0.04 3.26 3.19 1dk5B1 HIS 620 HB3 -0.18 -0.05 0.16 -0.04 3.20 3.08 1dk5B1 HIS 620 HD2 -1.08 -0.00 -0.01 -0.04 6.97 5.83 1dk5B1 HIS 620 HE1 -0.36 -0.03 -0.06 -0.04 7.75 7.26 1dk5B1 GLY 621 H -0.06 0.26 -0.80 -0.55 8.43 7.28 1dk5B1 GLY 621 HA2 -0.00 0.08 0.31 -0.51 4.01 3.89 1dk5B1 GLY 621 HA3 0.00 -0.02 0.34 -0.51 4.01 3.83 1dk5B1 GLU 622 H 0.09 0.80 -0.12 -0.55 8.60 8.82 1dk5B1 GLU 622 HA 0.08 -0.02 0.58 -0.75 4.29 4.17 1dk5B1 GLU 622 HB2 0.15 0.06 0.06 -0.04 2.09 2.31 1dk5B1 GLU 622 HB3 0.13 -0.02 -0.11 -0.04 1.99 1.95 1dk5B1 GLU 622 HG2 0.06 0.04 0.05 -0.04 2.34 2.45 1dk5B1 GLU 622 HG3 0.08 0.00 -0.01 -0.04 2.34 2.37 1dk5B1 ASP 623 H 0.08 0.11 0.17 -0.55 8.40 8.21 1dk5B1 ASP 623 HA 0.15 0.11 0.38 -0.75 4.63 4.51 1dk5B1 ASP 623 HB2 0.04 0.12 0.17 -0.04 2.71 3.00 1dk5B1 ASP 623 HB3 0.03 -0.19 0.10 -0.04 2.70 2.60 1dk5B1 ILE 624 H -0.04 0.20 0.10 -0.55 8.25 7.96 1dk5B1 ILE 624 HA -0.22 0.15 0.21 -0.75 4.18 3.57 1dk5B1 ILE 624 HB -1.12 0.05 0.09 -0.04 1.89 0.88 1dk5B1 ILE 624 HG12 -0.23 -0.02 -0.07 -0.04 1.49 1.13 1dk5B1 ILE 624 HG13 -0.72 0.03 0.01 -0.04 1.21 0.48 1dk5B1 ILE 624 HG23 -0.13 0.00 -0.12 -0.04 0.93 0.64 1dk5B1 ILE 624 HD13 -0.26 0.00 -0.06 -0.04 0.88 0.52 1dk5B1 LEU 625 H -0.00 0.04 -0.52 -0.55 8.37 7.34 1dk5B1 LEU 625 HA -0.00 0.14 0.49 -0.75 4.35 4.22 1dk5B1 LEU 625 HB2 0.01 -0.02 -0.01 -0.04 1.64 1.58 1dk5B1 LEU 625 HB3 0.01 0.05 -0.09 -0.04 1.64 1.57 1dk5B1 LEU 625 HG 0.05 -0.06 -0.09 -0.04 1.64 1.50 1dk5B1 LEU 625 HD13 0.07 0.02 -0.05 -0.04 0.93 0.93 1dk5B1 LEU 625 HD23 0.01 0.02 -0.06 -0.04 0.89 0.81 1dk5B1 LYS 626 H 0.03 0.26 -0.14 -0.55 8.42 8.03 1dk5B1 LYS 626 HA 0.02 0.04 0.34 -0.75 4.32 3.98 1dk5B1 LYS 626 HB2 0.06 0.13 0.02 -0.04 1.87 2.04 1dk5B1 LYS 626 HB3 0.04 0.03 0.05 -0.04 1.79 1.87 1dk5B1 LYS 626 HG2 0.02 -0.09 0.07 -0.04 1.46 1.42 1dk5B1 LYS 626 HG3 0.03 -0.01 0.07 -0.04 1.46 1.52 1dk5B1 LYS 626 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 1dk5B1 LYS 626 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 1dk5B1 LYS 626 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 1dk5B1 LYS 626 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1dk5B1 GLN 627 H 0.06 0.16 -0.79 -0.55 8.47 7.36 1dk5B1 GLN 627 HA 0.08 0.10 0.52 -0.75 4.36 4.30 1dk5B1 GLN 627 HB2 0.16 -0.01 -0.08 -0.04 2.15 2.18 1dk5B1 GLN 627 HB3 0.10 0.10 -0.05 -0.04 2.02 2.14 1dk5B1 GLN 627 HG2 0.15 -0.05 -0.07 -0.04 2.40 2.38 1dk5B1 GLN 627 HG3 0.07 0.01 -0.19 -0.04 2.39 2.23 1dk5B1 GLN 627 HE21 -0.11 -0.00 -0.01 -0.04 6.97 6.80 1dk5B1 GLN 627 HE22 -0.04 -0.03 -0.01 -0.04 7.69 7.57 1dk5B1 LEU 628 H 0.04 0.27 -0.33 -0.55 8.37 7.79 1dk5B1 LEU 628 HA 0.11 0.18 0.84 -0.75 4.35 4.73 1dk5B1 LEU 628 HB2 0.01 0.00 0.11 -0.04 1.64 1.72 1dk5B1 LEU 628 HB3 0.01 -0.07 0.13 -0.04 1.64 1.67 1dk5B1 LEU 628 HG 0.04 0.08 -0.15 -0.04 1.64 1.57 1dk5B1 LEU 628 HD13 -0.02 -0.03 -0.13 -0.04 0.93 0.70 1dk5B1 LEU 628 HD23 0.21 -0.00 -0.01 -0.04 0.89 1.05 1dk5B1 GLU 629 H 0.03 0.20 -0.38 -0.55 8.60 7.91 1dk5B1 GLU 629 HA 0.00 0.01 0.49 -0.75 4.29 4.04 1dk5B1 GLU 629 HB2 0.02 0.10 0.14 -0.04 2.09 2.31 1dk5B1 GLU 629 HB3 0.01 -0.07 -0.01 -0.04 1.99 1.87 1dk5B1 GLU 629 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.24 1dk5B1 GLU 629 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 1dk5B1 ASP 630 H -0.02 0.14 -0.01 -0.55 8.40 7.97 1dk5B1 ASP 630 HA 0.00 0.18 0.66 -0.75 4.63 4.72 1dk5B1 ASP 630 HB2 -0.02 0.09 -0.56 -0.04 2.71 2.19 1dk5B1 ASP 630 HB3 -0.11 -0.11 0.07 -0.04 2.70 2.51 1dk5B1 GLY 631 H -0.01 0.13 0.02 -0.55 8.43 8.02 1dk5B1 GLY 631 HA2 0.00 -0.01 0.35 -0.51 4.01 3.85 1dk5B1 GLY 631 HA3 -0.00 -0.03 0.25 -0.51 4.01 3.71 1dk5B1 ASP 632 H -0.02 0.15 0.24 -0.55 8.40 8.22 1dk5B1 ASP 632 HA 0.02 -0.02 0.36 -0.75 4.63 4.24 1dk5B1 ASP 632 HB2 -0.02 0.11 0.18 -0.04 2.71 2.94 1dk5B1 ASP 632 HB3 -0.06 -0.02 0.10 -0.04 2.70 2.68 1dk5B1 GLU 633 H 0.07 0.14 0.18 -0.55 8.60 8.45 1dk5B1 GLU 633 HA 0.07 0.18 0.40 -0.75 4.29 4.19 1dk5B1 GLU 633 HB2 0.12 0.08 0.15 -0.04 2.09 2.40 1dk5B1 GLU 633 HB3 0.15 -0.05 0.13 -0.04 1.99 2.17 1dk5B1 GLU 633 HG2 -0.23 -0.04 -0.19 -0.04 2.34 1.84 1dk5B1 GLU 633 HG3 -0.02 0.04 0.07 -0.04 2.34 2.38 1dk5B1 PHE 634 H 0.07 0.07 -0.16 -0.55 8.34 7.77 1dk5B1 PHE 634 HA -0.33 0.07 0.29 -0.75 4.62 3.90 1dk5B1 PHE 634 HB2 -0.15 -0.04 0.04 -0.04 3.15 2.96 1dk5B1 PHE 634 HB3 -0.13 0.01 -0.01 -0.04 3.06 2.88 1dk5B1 PHE 634 HD2 -0.15 -0.03 -0.21 -0.04 7.28 6.85 1dk5B1 PHE 634 HE2 0.01 0.11 -0.48 -0.04 7.38 6.98 1dk5B1 PHE 634 HZ -0.00 0.08 -0.08 -0.04 7.32 7.27 1dk5B1 VAL 635 H -0.05 0.16 -0.36 -0.55 8.24 7.44 1dk5B1 VAL 635 HA -0.25 0.03 0.33 -0.75 4.13 3.48 1dk5B1 VAL 635 HB -0.13 0.21 -0.12 -0.04 2.12 2.05 1dk5B1 VAL 635 HG13 -0.14 0.01 -0.06 -0.04 0.97 0.74 1dk5B1 VAL 635 HG23 -0.43 -0.04 -0.02 -0.04 0.95 0.42 1dk5B1 ALA 636 H -0.04 0.44 -0.21 -0.55 8.40 8.04 1dk5B1 ALA 636 HA 0.03 0.05 0.46 -0.75 4.34 4.13 1dk5B1 ALA 636 HB3 0.19 0.04 0.09 -0.04 1.41 1.69 1dk5B1 LEU 637 H -0.17 0.66 -0.12 -0.55 8.37 8.19 1dk5B1 LEU 637 HA -0.08 0.00 0.43 -0.75 4.35 3.94 1dk5B1 LEU 637 HB2 -0.42 0.13 0.12 -0.04 1.64 1.43 1dk5B1 LEU 637 HB3 -0.29 -0.02 0.00 -0.04 1.64 1.29 1dk5B1 LEU 637 HG -0.42 0.17 -0.03 -0.04 1.64 1.32 1dk5B1 LEU 637 HD13 -0.36 -0.02 -0.05 -0.04 0.93 0.45 1dk5B1 LEU 637 HD23 -0.94 -0.01 -0.17 -0.04 0.89 -0.27 1dk5B1 LEU 638 H -0.34 0.47 -0.22 -0.55 8.37 7.73 1dk5B1 LEU 638 HA -0.22 0.04 0.45 -0.75 4.35 3.87 1dk5B1 LEU 638 HB2 -0.20 0.19 0.11 -0.04 1.64 1.70 1dk5B1 LEU 638 HB3 -0.13 -0.04 -0.04 -0.04 1.64 1.39 1dk5B1 LEU 638 HG -0.90 0.08 -0.05 -0.04 1.64 0.73 1dk5B1 LEU 638 HD13 0.01 0.00 -0.06 -0.04 0.93 0.85 1dk5B1 LEU 638 HD23 -0.19 -0.00 -0.06 -0.04 0.89 0.59 1dk5B1 ARG 639 H -0.06 0.47 -0.21 -0.55 8.46 8.10 1dk5B1 ARG 639 HA -0.02 0.02 0.45 -0.75 4.34 4.04 1dk5B1 ARG 639 HB2 0.02 0.12 0.10 -0.04 1.90 2.11 1dk5B1 ARG 639 HB3 0.02 -0.07 0.01 -0.04 1.80 1.72 1dk5B1 ARG 639 HG2 -0.01 -0.09 -0.02 -0.04 1.67 1.51 1dk5B1 ARG 639 HG3 -0.02 0.26 0.08 -0.04 1.67 1.94 1dk5B1 ARG 639 HD2 0.01 -0.08 -0.08 -0.04 3.22 3.02 1dk5B1 ARG 639 HD3 -0.00 0.11 -0.23 -0.04 3.22 3.06 1dk5B1 ALA 640 H 0.03 0.36 -0.38 -0.55 8.40 7.86 1dk5B1 ALA 640 HA 0.08 0.02 0.40 -0.75 4.34 4.09 1dk5B1 ALA 640 HB3 0.17 0.04 0.08 -0.04 1.41 1.65 1dk5B1 THR 641 H -0.08 0.71 -0.04 -0.55 8.28 8.32 1dk5B1 THR 641 HA -0.13 0.03 0.25 -0.75 4.39 3.78 1dk5B1 THR 641 HB -0.11 -0.01 0.16 -0.04 4.32 4.32 1dk5B1 THR 641 HG23 -0.08 0.00 -0.17 -0.04 1.22 0.93 1dk5B1 ILE 642 H -0.07 0.75 -0.12 -0.55 8.25 8.26 1dk5B1 ILE 642 HA -0.08 0.03 0.25 -0.75 4.18 3.63 1dk5B1 ILE 642 HB -0.01 0.01 0.04 -0.04 1.89 1.89 1dk5B1 ILE 642 HG12 -0.06 -0.03 -0.01 -0.04 1.49 1.34 1dk5B1 ILE 642 HG13 -0.06 0.30 0.07 -0.04 1.21 1.47 1dk5B1 ILE 642 HG23 -0.03 -0.03 -0.13 -0.04 0.93 0.70 1dk5B1 ILE 642 HD13 -0.06 -0.03 -0.10 -0.04 0.88 0.64 1dk5B1 LYS 643 H -0.01 0.55 -0.36 -0.55 8.42 8.05 1dk5B1 LYS 643 HA 0.19 -0.11 0.30 -0.75 4.32 3.94 1dk5B1 LYS 643 HB2 0.08 0.54 0.27 -0.04 1.87 2.72 1dk5B1 LYS 643 HB3 0.04 -0.01 0.14 -0.04 1.79 1.91 1dk5B1 LYS 643 HG2 0.28 -0.05 -0.03 -0.04 1.46 1.62 1dk5B1 LYS 643 HG3 0.23 -0.06 0.01 -0.04 1.46 1.59 1dk5B1 LYS 643 HD2 0.11 -0.06 -0.05 -0.04 1.69 1.64 1dk5B1 LYS 643 HD3 0.12 -0.04 0.00 -0.04 1.68 1.72 1dk5B1 LYS 643 HE2 0.09 0.15 -0.12 -0.04 2.99 3.07 1dk5B1 LYS 643 HE3 0.12 -0.02 -0.06 -0.04 2.99 2.99 1dk5B1 GLY 644 H -0.28 0.78 -0.10 -0.55 8.43 8.28 1dk5B1 GLY 644 HA2 -0.33 -0.08 0.09 -0.51 4.01 3.17 1dk5B1 GLY 644 HA3 -0.48 0.00 0.14 -0.51 4.01 3.17 1dk5B1 LEU 645 H -0.15 0.66 -0.11 -0.55 8.37 8.22 1dk5B1 LEU 645 HA -0.10 0.17 0.44 -0.75 4.35 4.11 1dk5B1 LEU 645 HB2 -0.11 0.02 0.08 -0.04 1.64 1.59 1dk5B1 LEU 645 HB3 -0.09 -0.09 -0.00 -0.04 1.64 1.41 1dk5B1 LEU 645 HG -0.10 -0.05 0.05 -0.04 1.64 1.50 1dk5B1 LEU 645 HD13 -0.06 -0.05 0.00 -0.04 0.93 0.78 1dk5B1 LEU 645 HD23 -0.05 0.04 0.10 -0.04 0.89 0.94 1dk5B1 VAL 646 H -0.20 0.43 -0.29 -0.55 8.24 7.63 1dk5B1 VAL 646 HA -0.21 0.20 1.10 -0.75 4.13 4.47 1dk5B1 VAL 646 HB -0.53 0.14 0.08 -0.04 2.12 1.78 1dk5B1 VAL 646 HG13 -1.14 -0.04 -0.20 -0.04 0.97 -0.45 1dk5B1 VAL 646 HG23 -0.21 -0.01 -0.17 -0.04 0.95 0.53 1dk5B1 TYR 647 H -0.20 0.63 0.18 -0.55 8.29 8.35 1dk5B1 TYR 647 HA -0.02 0.14 0.86 -0.75 4.56 4.78 1dk5B1 TYR 647 HB2 0.06 0.01 0.20 -0.04 3.06 3.29 1dk5B1 TYR 647 HB3 0.03 -0.14 0.13 -0.04 2.98 2.96 1dk5B1 TYR 647 HD2 0.01 0.02 -0.03 -0.04 7.15 7.11 1dk5B1 TYR 647 HE2 0.01 -0.03 -0.07 -0.04 6.85 6.72 1dk5B1 PRO 648 HA 0.01 0.05 0.35 -0.51 4.44 4.34 1dk5B1 PRO 648 HB2 0.18 -0.05 -0.01 -0.04 2.28 2.36 1dk5B1 PRO 648 HB3 0.05 0.23 0.06 -0.04 2.02 2.33 1dk5B1 PRO 648 HG2 0.06 -0.22 0.08 -0.04 2.03 1.90 1dk5B1 PRO 648 HG3 0.04 0.09 0.02 -0.04 2.03 2.13 1dk5B1 PRO 648 HD2 -0.02 0.49 -0.20 -0.04 3.68 3.90 1dk5B1 PRO 648 HD3 -0.04 0.40 -0.38 -0.04 3.65 3.59 1dk5B1 GLU 649 H 0.10 0.18 -0.09 -0.55 8.60 8.24 1dk5B1 GLU 649 HA 0.28 0.05 0.29 -0.75 4.29 4.15 1dk5B1 GLU 649 HB2 -0.02 -0.00 -0.01 -0.04 2.09 2.02 1dk5B1 GLU 649 HB3 0.12 0.02 -0.08 -0.04 1.99 2.01 1dk5B1 GLU 649 HG2 0.03 0.02 0.04 -0.04 2.34 2.40 1dk5B1 GLU 649 HG3 0.04 0.04 -0.03 -0.04 2.34 2.35 1dk5B1 HIS 650 H 0.05 0.15 -0.20 -0.55 8.41 7.86 1dk5B1 HIS 650 HA 0.07 0.05 0.41 -0.75 4.63 4.40 1dk5B1 HIS 650 HB2 0.10 0.10 0.07 -0.04 3.26 3.49 1dk5B1 HIS 650 HB3 0.03 0.01 -0.03 -0.04 3.20 3.16 1dk5B1 HIS 650 HD2 0.05 -0.01 -0.11 -0.04 6.97 6.86 1dk5B1 HIS 650 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.67 1dk5B1 TYR 651 H 0.24 0.57 -0.22 -0.55 8.29 8.32 1dk5B1 TYR 651 HA -0.01 -0.04 0.31 -0.75 4.56 4.07 1dk5B1 TYR 651 HB2 -0.09 -0.01 -0.18 -0.04 3.06 2.75 1dk5B1 TYR 651 HB3 -0.29 0.35 0.13 -0.04 2.98 3.13 1dk5B1 TYR 651 HD2 -0.87 0.02 -0.07 -0.04 7.15 6.19 1dk5B1 TYR 651 HE2 -0.24 -0.02 -0.08 -0.04 6.85 6.47 1dk5B1 PHE 652 H 0.09 0.56 -0.16 -0.55 8.34 8.28 1dk5B1 PHE 652 HA -0.26 -0.01 0.44 -0.75 4.62 4.04 1dk5B1 PHE 652 HB2 0.08 0.09 0.09 -0.04 3.15 3.37 1dk5B1 PHE 652 HB3 0.02 -0.07 -0.07 -0.04 3.06 2.90 1dk5B1 PHE 652 HD2 0.06 -0.05 -0.12 -0.04 7.28 7.13 1dk5B1 PHE 652 HE2 0.18 0.01 -0.08 -0.04 7.38 7.45 1dk5B1 PHE 652 HZ 0.17 0.10 -0.05 -0.04 7.32 7.49 1dk5B1 VAL 653 H 0.19 0.67 -0.02 -0.55 8.24 8.53 1dk5B1 VAL 653 HA 0.21 -0.01 0.35 -0.75 4.13 3.93 1dk5B1 VAL 653 HB 0.14 0.04 0.09 -0.04 2.12 2.34 1dk5B1 VAL 653 HG13 0.21 -0.00 -0.07 -0.04 0.97 1.07 1dk5B1 VAL 653 HG23 0.22 0.15 -0.03 -0.04 0.95 1.25 1dk5B1 GLU 654 H 0.01 0.70 -0.32 -0.55 8.60 8.45 1dk5B1 GLU 654 HA -0.01 0.00 0.35 -0.75 4.29 3.88 1dk5B1 GLU 654 HB2 -0.12 0.18 0.19 -0.04 2.09 2.30 1dk5B1 GLU 654 HB3 -0.07 -0.07 -0.00 -0.04 1.99 1.81 1dk5B1 GLU 654 HG2 -0.04 -0.06 -0.01 -0.04 2.34 2.19 1dk5B1 GLU 654 HG3 0.00 0.25 -0.00 -0.04 2.34 2.55 1dk5B1 VAL 655 H -0.22 0.54 0.02 -0.55 8.24 8.03 1dk5B1 VAL 655 HA -0.10 -0.03 0.21 -0.75 4.13 3.45 1dk5B1 VAL 655 HB -0.02 0.08 0.03 -0.04 2.12 2.17 1dk5B1 VAL 655 HG13 0.06 -0.03 -0.24 -0.04 0.97 0.73 1dk5B1 VAL 655 HG23 -0.52 0.08 0.01 -0.04 0.95 0.49 1dk5B1 LEU 656 H 0.04 0.79 -0.31 -0.55 8.37 8.35 1dk5B1 LEU 656 HA 0.01 -0.07 0.44 -0.75 4.35 3.99 1dk5B1 LEU 656 HB2 0.07 0.16 0.11 -0.04 1.64 1.94 1dk5B1 LEU 656 HB3 -0.12 -0.07 -0.07 -0.04 1.64 1.34 1dk5B1 LEU 656 HG 0.02 0.03 -0.06 -0.04 1.64 1.58 1dk5B1 LEU 656 HD13 -0.13 -0.02 -0.14 -0.04 0.93 0.60 1dk5B1 LEU 656 HD23 -0.07 -0.03 -0.04 -0.04 0.89 0.71 1dk5B1 ARG 657 H 0.12 0.81 0.01 -0.55 8.46 8.86 1dk5B1 ARG 657 HA 0.22 -0.02 0.49 -0.75 4.34 4.28 1dk5B1 ARG 657 HB2 0.09 0.31 0.28 -0.04 1.90 2.54 1dk5B1 ARG 657 HB3 0.01 -0.05 0.07 -0.04 1.80 1.79 1dk5B1 ARG 657 HG2 -0.01 -0.04 0.06 -0.04 1.67 1.64 1dk5B1 ARG 657 HG3 -0.03 -0.02 0.07 -0.04 1.67 1.65 1dk5B1 ARG 657 HD2 -0.14 -0.04 -0.02 -0.04 3.22 2.97 1dk5B1 ARG 657 HD3 -0.10 0.00 -0.03 -0.04 3.22 3.05 1dk5B1 ASP 658 H -0.01 0.79 -0.16 -0.55 8.40 8.47 1dk5B1 ASP 658 HA -0.03 0.06 0.40 -0.75 4.63 4.30 1dk5B1 ASP 658 HB2 -0.06 -0.02 -0.05 -0.04 2.71 2.54 1dk5B1 ASP 658 HB3 -0.09 -0.01 -0.03 -0.04 2.70 2.53 1dk5B1 ALA 659 H 0.01 0.34 -0.99 -0.55 8.40 7.22 1dk5B1 ALA 659 HA -0.06 0.07 0.87 -0.75 4.34 4.46 1dk5B1 ALA 659 HB3 0.03 -0.02 0.03 -0.04 1.41 1.40 1dk5B1 ILE 660 H 0.02 0.55 0.16 -0.55 8.25 8.44 1dk5B1 ILE 660 HA 0.03 -0.08 0.51 -0.75 4.18 3.88 1dk5B1 ILE 660 HB 0.05 0.08 0.17 -0.04 1.89 2.16 1dk5B1 ILE 660 HG12 -0.06 -0.04 -0.13 -0.04 1.49 1.23 1dk5B1 ILE 660 HG13 -0.01 -0.04 -0.07 -0.04 1.21 1.05 1dk5B1 ILE 660 HG23 0.03 -0.03 -0.21 -0.04 0.93 0.68 1dk5B1 ILE 660 HD13 -0.02 -0.00 -0.03 -0.04 0.88 0.79 1dk5B1 ASN 661 H 0.02 0.11 0.20 -0.55 8.53 8.31 1dk5B1 ASN 661 HA 0.02 0.19 0.77 -0.75 4.76 4.99 1dk5B1 ASN 661 HB2 0.01 0.32 -0.15 -0.04 2.88 3.01 1dk5B1 ASN 661 HB3 0.01 -0.14 -0.04 -0.04 2.79 2.58 1dk5B1 ASN 661 HD21 -0.01 -0.01 -0.08 -0.04 7.03 6.89 1dk5B1 ASN 661 HD22 -0.00 -0.11 -0.00 -0.04 7.74 7.58 1dk5B1 ARG 662 H 0.01 0.11 0.05 -0.55 8.46 8.07 1dk5B1 ARG 662 HA 0.01 0.08 0.31 -0.75 4.34 3.99 1dk5B1 ARG 662 HB2 0.01 0.01 0.10 -0.04 1.90 1.98 1dk5B1 ARG 662 HB3 0.01 0.03 0.14 -0.04 1.80 1.94 1dk5B1 ARG 662 HG2 0.00 0.12 0.12 -0.04 1.67 1.88 1dk5B1 ARG 662 HG3 0.01 -0.99 0.27 -0.04 1.67 0.91 1dk5B1 ARG 662 HD2 0.00 0.03 0.07 -0.04 3.22 3.28 1dk5B1 ARG 662 HD3 0.00 0.04 0.07 -0.04 3.22 3.29 1dk5B1 ARG 663 H 0.01 0.09 0.09 -0.55 8.46 8.10 1dk5B1 ARG 663 HA 0.01 0.10 0.71 -0.75 4.34 4.40 1dk5B1 ARG 663 HB2 0.01 0.01 0.13 -0.04 1.90 2.00 1dk5B1 ARG 663 HB3 0.01 -0.01 0.07 -0.04 1.80 1.83 1dk5B1 ARG 663 HG2 0.01 0.03 0.02 -0.04 1.67 1.69 1dk5B1 ARG 663 HG3 0.01 -0.06 0.03 -0.04 1.67 1.61 1dk5B1 ARG 663 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 1dk5B1 ARG 663 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 1dk5B1 GLY 664 H 0.02 0.07 0.09 -0.55 8.43 8.06 1dk5B1 GLY 664 HA2 0.02 -0.05 0.38 -0.51 4.01 3.85 1dk5B1 GLY 664 HA3 0.01 0.11 0.56 -0.51 4.01 4.18 1dk5B1 THR 665 H 0.03 0.00 0.16 -0.55 8.28 7.92 1dk5B1 THR 665 HA 0.03 0.28 0.77 -0.75 4.39 4.72 1dk5B1 THR 665 HB 0.06 -0.10 0.16 -0.04 4.32 4.40 1dk5B1 THR 665 HG23 0.10 -0.05 -0.13 -0.04 1.22 1.10 1dk5B1 GLU 666 H 0.04 0.55 0.11 -0.55 8.60 8.75 1dk5B1 GLU 666 HA 0.07 0.16 0.83 -0.75 4.29 4.60 1dk5B1 GLU 666 HB2 -0.03 0.03 0.30 -0.04 2.09 2.34 1dk5B1 GLU 666 HB3 -0.00 -0.13 0.21 -0.04 1.99 2.03 1dk5B1 GLU 666 HG2 -0.06 -0.02 -0.04 -0.04 2.34 2.18 1dk5B1 GLU 666 HG3 -0.06 0.16 -0.03 -0.04 2.34 2.36 1dk5B1 GLU 667 H 0.08 0.30 -0.26 -0.55 8.60 8.18 1dk5B1 GLU 667 HA 0.20 0.05 0.24 -0.75 4.29 4.03 1dk5B1 GLU 667 HB2 -0.01 0.02 0.06 -0.04 2.09 2.12 1dk5B1 GLU 667 HB3 -0.13 -0.01 -0.04 -0.04 1.99 1.78 1dk5B1 GLU 667 HG2 -0.10 -0.04 0.02 -0.04 2.34 2.18 1dk5B1 GLU 667 HG3 0.16 0.03 0.00 -0.04 2.34 2.50 1dk5B1 ASP 668 H 0.12 0.10 -0.36 -0.55 8.40 7.71 1dk5B1 ASP 668 HA 0.05 0.04 0.32 -0.75 4.63 4.29 1dk5B1 ASP 668 HB2 -0.11 0.08 -0.02 -0.04 2.71 2.62 1dk5B1 ASP 668 HB3 0.01 0.06 0.04 -0.04 2.70 2.77 1dk5B1 HIS 669 H 0.43 0.22 -0.14 -0.55 8.41 8.38 1dk5B1 HIS 669 HA 0.07 0.03 0.30 -0.75 4.63 4.27 1dk5B1 HIS 669 HB2 0.04 0.10 0.11 -0.04 3.26 3.47 1dk5B1 HIS 669 HB3 0.04 0.02 -0.06 -0.04 3.20 3.16 1dk5B1 HIS 669 HD2 0.02 -0.01 -0.03 -0.04 6.97 6.91 1dk5B1 HIS 669 HE1 0.04 0.01 0.01 -0.04 7.75 7.77 1dk5B1 LEU 670 H 0.17 0.41 -0.12 -0.55 8.37 8.29 1dk5B1 LEU 670 HA 0.06 0.05 0.31 -0.75 4.35 4.01 1dk5B1 LEU 670 HB2 0.13 0.01 -0.07 -0.04 1.64 1.66 1dk5B1 LEU 670 HB3 0.18 -0.01 0.01 -0.04 1.64 1.78 1dk5B1 LEU 670 HG 0.01 0.04 -0.07 -0.04 1.64 1.59 1dk5B1 LEU 670 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 1dk5B1 LEU 670 HD23 -0.07 -0.01 -0.14 -0.04 0.89 0.63 1dk5B1 THR 671 H 0.18 0.59 -0.19 -0.55 8.28 8.32 1dk5B1 THR 671 HA 0.10 -0.04 0.25 -0.75 4.39 3.95 1dk5B1 THR 671 HB 0.13 0.24 0.09 -0.04 4.32 4.74 1dk5B1 THR 671 HG23 0.15 -0.02 -0.17 -0.04 1.22 1.13 1dk5B1 ARG 672 H 0.08 0.41 -0.22 -0.55 8.46 8.18 1dk5B1 ARG 672 HA 0.08 -0.01 0.25 -0.75 4.34 3.90 1dk5B1 ARG 672 HB2 0.03 0.06 0.10 -0.04 1.90 2.06 1dk5B1 ARG 672 HB3 0.09 0.05 0.03 -0.04 1.80 1.93 1dk5B1 ARG 672 HG2 0.09 -0.02 -0.09 -0.04 1.67 1.62 1dk5B1 ARG 672 HG3 0.05 -0.02 -0.01 -0.04 1.67 1.65 1dk5B1 ARG 672 HD2 0.08 0.01 -0.09 -0.04 3.22 3.18 1dk5B1 ARG 672 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.13 1dk5B1 VAL 673 H 0.06 0.52 -0.20 -0.55 8.24 8.06 1dk5B1 VAL 673 HA -0.08 0.02 0.31 -0.75 4.13 3.63 1dk5B1 VAL 673 HB -0.02 0.09 0.13 -0.04 2.12 2.28 1dk5B1 VAL 673 HG13 -0.18 -0.02 -0.19 -0.04 0.97 0.54 1dk5B1 VAL 673 HG23 0.13 0.05 -0.06 -0.04 0.95 1.03 1dk5B1 ILE 674 H -0.03 0.60 -0.02 -0.55 8.25 8.26 1dk5B1 ILE 674 HA -0.12 -0.02 0.23 -0.75 4.18 3.52 1dk5B1 ILE 674 HB -0.06 0.06 0.05 -0.04 1.89 1.90 1dk5B1 ILE 674 HG12 -0.07 0.20 -0.02 -0.04 1.49 1.55 1dk5B1 ILE 674 HG13 -0.14 -0.07 -0.10 -0.04 1.21 0.86 1dk5B1 ILE 674 HG23 -0.18 -0.02 -0.13 -0.04 0.93 0.56 1dk5B1 ILE 674 HD13 -0.13 -0.02 -0.10 -0.04 0.88 0.59 1dk5B1 ALA 675 H 0.03 0.59 -0.28 -0.55 8.40 8.20 1dk5B1 ALA 675 HA 0.08 0.10 0.60 -0.75 4.34 4.37 1dk5B1 ALA 675 HB3 0.24 0.01 -0.04 -0.04 1.41 1.59 1dk5B1 THR 676 H 0.06 0.57 -0.00 -0.55 8.28 8.36 1dk5B1 THR 676 HA 0.12 0.07 0.47 -0.75 4.39 4.30 1dk5B1 THR 676 HB 0.06 -0.06 0.08 -0.04 4.32 4.36 1dk5B1 THR 676 HG23 0.08 -0.00 -0.00 -0.04 1.22 1.26 1dk5B1 ARG 677 H -0.04 0.44 -0.31 -0.55 8.46 7.99 1dk5B1 ARG 677 HA -0.06 0.21 0.93 -0.75 4.34 4.66 1dk5B1 ARG 677 HB2 -0.23 0.13 -0.06 -0.04 1.90 1.70 1dk5B1 ARG 677 HB3 -0.24 -0.21 0.06 -0.04 1.80 1.37 1dk5B1 ARG 677 HG2 -0.42 0.16 -0.02 -0.04 1.67 1.35 1dk5B1 ARG 677 HG3 -1.18 -0.07 -0.07 -0.04 1.67 0.31 1dk5B1 ARG 677 HD2 -0.15 0.17 -0.46 -0.04 3.22 2.74 1dk5B1 ARG 677 HD3 -0.46 0.04 -0.14 -0.04 3.22 2.62 1dk5B1 ALA 678 H 0.02 0.37 -0.19 -0.55 8.40 8.05 1dk5B1 ALA 678 HA -0.08 0.01 0.50 -0.75 4.34 4.01 1dk5B1 ALA 678 HB3 -0.25 0.15 0.16 -0.04 1.41 1.43 1dk5B1 GLU 679 H 0.21 0.29 -0.14 -0.55 8.60 8.41 1dk5B1 GLU 679 HA 0.12 0.10 0.67 -0.75 4.29 4.43 1dk5B1 GLU 679 HB2 0.13 -0.05 0.28 -0.04 2.09 2.41 1dk5B1 GLU 679 HB3 0.30 0.02 0.14 -0.04 1.99 2.41 1dk5B1 GLU 679 HG2 0.47 0.04 0.09 -0.04 2.34 2.91 1dk5B1 GLU 679 HG3 0.15 0.02 0.01 -0.04 2.34 2.48 1dk5B1 VAL 680 H 0.04 0.20 -0.90 -0.55 8.24 7.02 1dk5B1 VAL 680 HA 0.04 0.20 0.97 -0.75 4.13 4.59 1dk5B1 VAL 680 HB 0.01 -0.07 0.14 -0.04 2.12 2.15 1dk5B1 VAL 680 HG13 0.05 0.01 -0.12 -0.04 0.97 0.86 1dk5B1 VAL 680 HG23 0.05 0.00 -0.14 -0.04 0.95 0.82 1dk5B1 ASP 681 H -0.01 0.30 0.21 -0.55 8.40 8.36 1dk5B1 ASP 681 HA 0.03 0.22 0.58 -0.75 4.63 4.71 1dk5B1 ASP 681 HB2 0.06 -0.09 0.19 -0.04 2.71 2.83 1dk5B1 ASP 681 HB3 0.05 0.08 -0.15 -0.04 2.70 2.64 1dk5B1 LEU 682 H -0.03 0.43 0.27 -0.55 8.37 8.50 1dk5B1 LEU 682 HA -0.05 -0.04 0.30 -0.75 4.35 3.80 1dk5B1 LEU 682 HB2 -0.09 0.02 -0.36 -0.04 1.64 1.17 1dk5B1 LEU 682 HB3 -0.06 0.04 0.08 -0.04 1.64 1.66 1dk5B1 LEU 682 HG -0.08 0.02 -0.06 -0.04 1.64 1.48 1dk5B1 LEU 682 HD13 -0.11 -0.02 -0.11 -0.04 0.93 0.64 1dk5B1 LEU 682 HD23 -0.13 0.04 -0.09 -0.04 0.89 0.67 1dk5B1 LYS 683 H 0.00 0.50 -0.48 -0.55 8.42 7.90 1dk5B1 LYS 683 HA -0.00 0.04 0.47 -0.75 4.32 4.07 1dk5B1 LYS 683 HB2 0.02 0.45 -0.25 -0.04 1.87 2.05 1dk5B1 LYS 683 HB3 0.03 -0.00 0.13 -0.04 1.79 1.91 1dk5B1 LYS 683 HG2 0.01 -0.15 -0.05 -0.04 1.46 1.24 1dk5B1 LYS 683 HG3 0.00 -0.09 0.06 -0.04 1.46 1.39 1dk5B1 LYS 683 HD2 0.03 0.14 -0.12 -0.04 1.69 1.69 1dk5B1 LYS 683 HD3 0.05 0.60 -0.02 -0.04 1.68 2.27 1dk5B1 LYS 683 HE2 -0.03 -0.10 0.01 -0.04 2.99 2.83 1dk5B1 LYS 683 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.90 1dk5B1 ILE 684 H 0.03 0.38 0.02 -0.55 8.25 8.13 1dk5B1 ILE 684 HA 0.05 0.05 0.48 -0.75 4.18 4.00 1dk5B1 ILE 684 HB 0.06 0.12 0.19 -0.04 1.89 2.21 1dk5B1 ILE 684 HG12 0.05 0.09 0.22 -0.04 1.49 1.81 1dk5B1 ILE 684 HG13 0.05 -0.03 0.09 -0.04 1.21 1.28 1dk5B1 ILE 684 HG23 0.05 -0.03 -0.04 -0.04 0.93 0.88 1dk5B1 ILE 684 HD13 0.05 0.00 0.01 -0.04 0.88 0.90 1dk5B1 ILE 685 H 0.05 0.51 -0.05 -0.55 8.25 8.21 1dk5B1 ILE 685 HA 0.13 0.00 0.36 -0.75 4.18 3.92 1dk5B1 ILE 685 HB 0.01 0.08 0.02 -0.04 1.89 1.96 1dk5B1 ILE 685 HG12 0.21 -0.02 -0.00 -0.04 1.49 1.64 1dk5B1 ILE 685 HG13 0.09 0.04 -0.01 -0.04 1.21 1.29 1dk5B1 ILE 685 HG23 0.10 0.00 -0.16 -0.04 0.93 0.84 1dk5B1 ILE 685 HD13 -0.09 -0.02 -0.23 -0.04 0.88 0.50 1dk5B1 ALA 686 H 0.03 0.34 -0.68 -0.55 8.40 7.55 1dk5B1 ALA 686 HA 0.02 -0.04 0.38 -0.75 4.34 3.94 1dk5B1 ALA 686 HB3 -0.00 0.13 0.18 -0.04 1.41 1.67 1dk5B1 ASP 687 H 0.05 0.53 0.05 -0.55 8.40 8.49 1dk5B1 ASP 687 HA 0.06 -0.00 0.38 -0.75 4.63 4.31 1dk5B1 ASP 687 HB2 0.05 0.05 0.20 -0.04 2.71 2.97 1dk5B1 ASP 687 HB3 0.04 -0.03 0.01 -0.04 2.70 2.68 1dk5B1 GLU 688 H 0.09 0.63 -0.11 -0.55 8.60 8.66 1dk5B1 GLU 688 HA 0.09 -0.00 0.34 -0.75 4.29 3.96 1dk5B1 GLU 688 HB2 0.14 0.16 0.06 -0.04 2.09 2.42 1dk5B1 GLU 688 HB3 0.20 -0.05 -0.09 -0.04 1.99 2.02 1dk5B1 GLU 688 HG2 0.09 0.01 0.03 -0.04 2.34 2.43 1dk5B1 GLU 688 HG3 0.10 -0.08 -0.06 -0.04 2.34 2.25 1dk5B1 TYR 689 H 0.20 0.31 -0.75 -0.55 8.29 7.49 1dk5B1 TYR 689 HA 0.02 0.01 0.41 -0.75 4.56 4.24 1dk5B1 TYR 689 HB2 0.03 0.10 0.14 -0.04 3.06 3.28 1dk5B1 TYR 689 HB3 0.01 0.18 0.23 -0.04 2.98 3.35 1dk5B1 TYR 689 HD2 0.00 -0.02 -0.16 -0.04 7.15 6.94 1dk5B1 TYR 689 HE2 -0.01 0.08 -0.17 -0.04 6.85 6.71 1dk5B1 GLN 690 H 0.13 0.42 -0.06 -0.55 8.47 8.41 1dk5B1 GLN 690 HA 0.01 0.14 0.21 -0.75 4.36 3.97 1dk5B1 GLN 690 HB2 0.04 -0.04 -0.21 -0.04 2.15 1.91 1dk5B1 GLN 690 HB3 0.11 -0.11 0.03 -0.04 2.02 2.01 1dk5B1 GLN 690 HG2 0.05 0.41 0.16 -0.04 2.40 2.98 1dk5B1 GLN 690 HG3 0.02 0.01 -0.29 -0.04 2.39 2.09 1dk5B1 GLN 690 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1dk5B1 GLN 690 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.61 1dk5B1 LYS 691 H -0.00 0.31 -0.31 -0.55 8.42 7.87 1dk5B1 LYS 691 HA -0.02 0.04 0.24 -0.75 4.32 3.83 1dk5B1 LYS 691 HB2 -0.01 0.09 0.04 -0.04 1.87 1.94 1dk5B1 LYS 691 HB3 -0.01 -0.03 -0.07 -0.04 1.79 1.63 1dk5B1 LYS 691 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.35 1dk5B1 LYS 691 HG3 0.03 0.27 0.02 -0.04 1.46 1.74 1dk5B1 LYS 691 HD2 0.04 0.00 -0.02 -0.04 1.69 1.67 1dk5B1 LYS 691 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 1dk5B1 LYS 691 HE2 0.05 -0.02 -0.25 -0.04 2.99 2.73 1dk5B1 LYS 691 HE3 0.05 -0.04 -0.06 -0.04 2.99 2.89 1dk5B1 ARG 692 H -0.10 0.27 -0.25 -0.55 8.46 7.83 1dk5B1 ARG 692 HA -0.11 -0.05 0.28 -0.75 4.34 3.71 1dk5B1 ARG 692 HB2 -0.25 0.11 0.12 -0.04 1.90 1.83 1dk5B1 ARG 692 HB3 -0.31 -0.04 0.01 -0.04 1.80 1.42 1dk5B1 ARG 692 HG2 -0.18 -0.01 -0.01 -0.04 1.67 1.42 1dk5B1 ARG 692 HG3 -0.15 -0.03 -0.07 -0.04 1.67 1.39 1dk5B1 ARG 692 HD2 -0.13 -0.06 -0.02 -0.04 3.22 2.97 1dk5B1 ARG 692 HD3 -0.13 -0.01 0.04 -0.04 3.22 3.08 1dk5B1 ASP 693 H -0.18 0.12 -0.47 -0.55 8.40 7.32 1dk5B1 ASP 693 HA -0.07 0.11 0.80 -0.75 4.63 4.71 1dk5B1 ASP 693 HB2 -0.13 -0.11 0.19 -0.04 2.71 2.62 1dk5B1 ASP 693 HB3 -0.07 -0.04 0.11 -0.04 2.70 2.66 1dk5B1 SER 694 H -0.08 -0.13 0.21 -0.55 8.46 7.91 1dk5B1 SER 694 HA -0.03 0.35 1.05 -0.75 4.49 5.10 1dk5B1 SER 694 HB2 -0.03 0.04 -0.27 -0.04 3.95 3.65 1dk5B1 SER 694 HB3 -0.02 -0.08 -0.06 -0.04 3.93 3.73 1dk5B1 ILE 695 H -0.03 0.00 0.23 -0.55 8.25 7.90 1dk5B1 ILE 695 HA 0.02 0.29 1.16 -0.75 4.18 4.89 1dk5B1 ILE 695 HB 0.03 -0.00 0.08 -0.04 1.89 1.96 1dk5B1 ILE 695 HG12 0.02 -0.08 0.12 -0.04 1.49 1.51 1dk5B1 ILE 695 HG13 0.10 0.09 -0.03 -0.04 1.21 1.33 1dk5B1 ILE 695 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1dk5B1 ILE 695 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.82 1dk5B1 PRO 696 HA 0.17 0.14 0.40 -0.51 4.44 4.64 1dk5B1 PRO 696 HB2 0.03 -0.14 0.00 -0.04 2.28 2.13 1dk5B1 PRO 696 HB3 0.05 0.09 0.12 -0.04 2.02 2.24 1dk5B1 PRO 696 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 1dk5B1 PRO 696 HG3 0.02 0.11 0.07 -0.04 2.03 2.20 1dk5B1 PRO 696 HD2 0.03 0.07 0.22 -0.04 3.68 3.97 1dk5B1 PRO 696 HD3 0.03 0.29 0.20 -0.04 3.65 4.13 1dk5B1 LEU 697 H 0.05 0.19 0.13 -0.55 8.37 8.19 1dk5B1 LEU 697 HA -0.22 0.15 0.39 -0.75 4.35 3.91 1dk5B1 LEU 697 HB2 -0.18 0.06 0.15 -0.04 1.64 1.62 1dk5B1 LEU 697 HB3 -0.17 0.01 -0.01 -0.04 1.64 1.43 1dk5B1 LEU 697 HG -1.06 0.07 -0.03 -0.04 1.64 0.58 1dk5B1 LEU 697 HD13 -0.24 0.01 -0.10 -0.04 0.93 0.57 1dk5B1 LEU 697 HD23 -0.32 -0.01 -0.10 -0.04 0.89 0.42 1dk5B1 GLY 698 H -0.05 0.14 0.02 -0.55 8.43 7.99 1dk5B1 GLY 698 HA2 -0.08 0.06 0.30 -0.51 4.01 3.78 1dk5B1 GLY 698 HA3 -0.04 0.14 0.27 -0.51 4.01 3.87 1dk5B1 ARG 699 H -0.01 0.05 -0.66 -0.55 8.46 7.29 1dk5B1 ARG 699 HA -0.01 0.10 0.45 -0.75 4.34 4.12 1dk5B1 ARG 699 HB2 0.02 0.14 -0.00 -0.04 1.90 2.02 1dk5B1 ARG 699 HB3 0.01 0.01 -0.05 -0.04 1.80 1.73 1dk5B1 ARG 699 HG2 -0.00 -0.06 -0.09 -0.04 1.67 1.47 1dk5B1 ARG 699 HG3 0.01 0.03 -0.01 -0.04 1.67 1.66 1dk5B1 ARG 699 HD2 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1dk5B1 ARG 699 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.16 1dk5B1 ALA 700 H 0.03 0.54 0.02 -0.55 8.40 8.44 1dk5B1 ALA 700 HA 0.03 -0.01 0.29 -0.75 4.34 3.90 1dk5B1 ALA 700 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 1dk5B1 ILE 701 H -0.05 0.56 -0.74 -0.55 8.25 7.47 1dk5B1 ILE 701 HA -0.04 0.01 0.46 -0.75 4.18 3.85 1dk5B1 ILE 701 HB -0.08 0.29 -0.01 -0.04 1.89 2.05 1dk5B1 ILE 701 HG12 -0.12 -0.07 -0.11 -0.04 1.49 1.15 1dk5B1 ILE 701 HG13 -0.13 0.20 -0.17 -0.04 1.21 1.07 1dk5B1 ILE 701 HG23 -0.13 -0.04 -0.11 -0.04 0.93 0.61 1dk5B1 ILE 701 HD13 -0.15 -0.04 -0.22 -0.04 0.88 0.44 1dk5B1 ALA 702 H -0.02 0.64 -0.07 -0.55 8.40 8.40 1dk5B1 ALA 702 HA -0.02 0.13 0.61 -0.75 4.34 4.30 1dk5B1 ALA 702 HB3 -0.02 0.00 0.16 -0.04 1.41 1.51 1dk5B1 LYS 703 H -0.00 0.35 -0.21 -0.55 8.42 8.01 1dk5B1 LYS 703 HA 0.00 0.14 0.76 -0.75 4.32 4.48 1dk5B1 LYS 703 HB2 0.01 -0.02 -0.05 -0.04 1.87 1.77 1dk5B1 LYS 703 HB3 0.01 0.05 -0.06 -0.04 1.79 1.76 1dk5B1 LYS 703 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 1dk5B1 LYS 703 HG3 0.01 0.00 0.12 -0.04 1.46 1.54 1dk5B1 LYS 703 HD2 0.00 0.06 -0.01 -0.04 1.69 1.70 1dk5B1 LYS 703 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 1dk5B1 LYS 703 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1dk5B1 LYS 703 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1dk5B1 ASP 704 H 0.01 0.03 -0.43 -0.55 8.40 7.46 1dk5B1 ASP 704 HA 0.02 0.20 0.83 -0.75 4.63 4.94 1dk5B1 ASP 704 HB2 0.02 0.03 0.02 -0.04 2.71 2.75 1dk5B1 ASP 704 HB3 0.03 -0.04 0.13 -0.04 2.70 2.78 1dk5B1 THR 705 H 0.01 0.24 -0.02 -0.55 8.28 7.96 1dk5B1 THR 705 HA 0.10 0.08 1.10 -0.75 4.39 4.92 1dk5B1 THR 705 HB -0.03 0.51 0.27 -0.04 4.32 5.04 1dk5B1 THR 705 HG23 0.02 -0.06 -0.26 -0.04 1.22 0.88 1dk5B1 ARG 706 H 0.09 0.09 0.12 -0.55 8.46 8.20 1dk5B1 ARG 706 HA 0.02 0.34 0.87 -0.75 4.34 4.81 1dk5B1 ARG 706 HB2 0.04 0.06 0.05 -0.04 1.90 2.00 1dk5B1 ARG 706 HB3 0.03 -0.07 0.03 -0.04 1.80 1.75 1dk5B1 ARG 706 HG2 0.01 0.13 -0.03 -0.04 1.67 1.75 1dk5B1 ARG 706 HG3 0.01 0.01 0.03 -0.04 1.67 1.69 1dk5B1 ARG 706 HD2 -0.01 0.01 0.12 -0.04 3.22 3.30 1dk5B1 ARG 706 HD3 0.00 -0.27 0.32 -0.04 3.22 3.22 1dk5B1 GLY 707 H -0.00 0.21 0.15 -0.55 8.43 8.24 1dk5B1 GLY 707 HA2 -0.04 0.13 0.34 -0.51 4.01 3.93 1dk5B1 GLY 707 HA3 -0.02 -0.06 0.38 -0.51 4.01 3.81 1dk5B1 ASP 708 H -0.12 0.16 0.19 -0.55 8.40 8.08 1dk5B1 ASP 708 HA -0.13 0.15 0.54 -0.75 4.63 4.43 1dk5B1 ASP 708 HB2 -0.66 -0.03 0.04 -0.04 2.71 2.01 1dk5B1 ASP 708 HB3 -0.72 0.05 0.05 -0.04 2.70 2.04 1dk5B1 TYR 709 H 0.17 0.11 -0.03 -0.55 8.29 7.99 1dk5B1 TYR 709 HA 0.15 0.06 0.37 -0.75 4.56 4.39 1dk5B1 TYR 709 HB2 0.11 -0.19 0.06 -0.04 3.06 3.00 1dk5B1 TYR 709 HB3 0.04 0.24 0.08 -0.04 2.98 3.30 1dk5B1 TYR 709 HD2 0.07 0.02 -0.12 -0.04 7.15 7.07 1dk5B1 TYR 709 HE2 0.04 0.05 -0.05 -0.04 6.85 6.84 1dk5B1 GLU 710 H 0.07 0.33 -0.48 -0.55 8.60 7.97 1dk5B1 GLU 710 HA -0.19 0.04 0.20 -0.75 4.29 3.59 1dk5B1 GLU 710 HB2 -0.01 0.06 -0.46 -0.04 2.09 1.64 1dk5B1 GLU 710 HB3 -0.02 0.12 -0.26 -0.04 1.99 1.78 1dk5B1 GLU 710 HG2 -0.07 -0.11 -0.06 -0.04 2.34 2.06 1dk5B1 GLU 710 HG3 -0.05 0.14 -0.02 -0.04 2.34 2.36 1dk5B1 SER 711 H -0.03 0.10 -0.52 -0.55 8.46 7.45 1dk5B1 SER 711 HA -0.05 0.10 0.45 -0.75 4.49 4.24 1dk5B1 SER 711 HB2 -0.03 -0.01 0.12 -0.04 3.95 3.99 1dk5B1 SER 711 HB3 -0.04 0.01 -0.01 -0.04 3.93 3.85 1dk5B1 MET 712 H 0.01 0.59 0.02 -0.55 8.47 8.54 1dk5B1 MET 712 HA -0.05 0.04 0.35 -0.75 4.52 4.10 1dk5B1 MET 712 HB2 0.19 -0.06 0.09 -0.04 2.15 2.33 1dk5B1 MET 712 HB3 0.07 0.07 0.10 -0.04 2.03 2.22 1dk5B1 MET 712 HG2 0.09 -0.03 -0.18 -0.04 2.63 2.47 1dk5B1 MET 712 HG3 -0.08 0.06 -0.23 -0.04 2.56 2.27 1dk5B1 MET 712 HE3 -0.06 0.03 -0.11 -0.04 2.10 1.92 1dk5B1 LEU 713 H -0.17 0.55 -0.23 -0.55 8.37 7.97 1dk5B1 LEU 713 HA -0.22 0.04 0.25 -0.75 4.35 3.66 1dk5B1 LEU 713 HB2 -0.26 0.06 0.02 -0.04 1.64 1.42 1dk5B1 LEU 713 HB3 -0.24 -0.02 -0.12 -0.04 1.64 1.22 1dk5B1 LEU 713 HG -0.66 0.25 -0.01 -0.04 1.64 1.17 1dk5B1 LEU 713 HD13 -0.82 -0.03 -0.18 -0.04 0.93 -0.13 1dk5B1 LEU 713 HD23 -0.28 -0.02 -0.11 -0.04 0.89 0.44 1dk5B1 LEU 714 H -0.13 0.45 -0.26 -0.55 8.37 7.88 1dk5B1 LEU 714 HA -0.11 -0.04 0.29 -0.75 4.35 3.73 1dk5B1 LEU 714 HB2 -0.07 0.08 0.07 -0.04 1.64 1.67 1dk5B1 LEU 714 HB3 -0.06 -0.01 -0.18 -0.04 1.64 1.34 1dk5B1 LEU 714 HG -0.10 0.17 0.11 -0.04 1.64 1.78 1dk5B1 LEU 714 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 1dk5B1 LEU 714 HD23 -0.08 0.02 0.00 -0.04 0.89 0.79 1dk5B1 ALA 715 H -0.11 0.52 -0.30 -0.55 8.40 7.97 1dk5B1 ALA 715 HA -0.02 -0.04 0.44 -0.75 4.34 3.97 1dk5B1 ALA 715 HB3 -0.07 0.01 0.02 -0.04 1.41 1.33 1dk5B1 LEU 716 H -0.26 0.41 -0.31 -0.55 8.37 7.67 1dk5B1 LEU 716 HA -0.56 0.12 0.61 -0.75 4.35 3.77 1dk5B1 LEU 716 HB2 -0.35 0.13 0.15 -0.04 1.64 1.53 1dk5B1 LEU 716 HB3 -0.51 -0.02 -0.01 -0.04 1.64 1.06 1dk5B1 LEU 716 HG -0.58 0.08 -0.02 -0.04 1.64 1.08 1dk5B1 LEU 716 HD13 -0.49 -0.03 -0.11 -0.04 0.93 0.26 1dk5B1 LEU 716 HD23 -1.93 0.02 0.02 -0.04 0.89 -1.04 1dk5B1 LEU 717 H -0.19 0.34 -0.12 -0.55 8.37 7.86 1dk5B1 LEU 717 HA -0.13 0.01 0.39 -0.75 4.35 3.86 1dk5B1 LEU 717 HB2 -0.14 0.03 0.02 -0.04 1.64 1.50 1dk5B1 LEU 717 HB3 -0.11 0.05 0.13 -0.04 1.64 1.66 1dk5B1 LEU 717 HG -0.08 -0.02 -0.12 -0.04 1.64 1.39 1dk5B1 LEU 717 HD13 -0.10 0.00 0.00 -0.04 0.93 0.79 1dk5B1 LEU 717 HD23 -0.10 -0.05 -0.07 -0.04 0.89 0.63 1dk5B1 GLY 718 H -0.09 0.39 -0.19 -0.55 8.43 8.01 1dk5B1 GLY 718 HA2 -0.00 0.04 0.27 -0.51 4.01 3.80 1dk5B1 GLY 718 HA3 -0.03 0.28 0.64 -0.51 4.01 4.40 1dk5B1 GLN 719 H -0.06 0.08 -0.35 -0.55 8.47 7.60 1dk5B1 GLN 719 HA -0.03 0.23 0.67 -0.75 4.36 4.48 1dk5B1 GLN 719 HB2 -0.05 -0.06 0.07 -0.04 2.15 2.06 1dk5B1 GLN 719 HB3 -0.04 -0.07 0.21 -0.04 2.02 2.08 1dk5B1 GLN 719 HG2 -0.02 0.01 0.04 -0.04 2.40 2.39 1dk5B1 GLN 719 HG3 -0.03 0.14 -0.14 -0.04 2.39 2.32 1dk5B1 GLN 719 HE21 -0.02 -0.08 0.02 -0.04 6.97 6.85 1dk5B1 GLN 719 HE22 -0.02 0.17 -0.03 -0.04 7.69 7.76 1dk5B1 GLU 720 H -0.02 0.14 -1.05 -0.55 8.60 7.13 1dk5B1 GLU 720 HA -0.02 0.05 0.39 -0.75 4.29 3.95 1dk5B1 GLU 720 HB2 -0.01 -0.01 -0.36 -0.04 2.09 1.67 1dk5B1 GLU 720 HB3 0.01 0.14 -0.07 -0.04 1.99 2.04 1dk5B1 GLU 720 HG2 -0.01 -0.25 0.06 -0.04 2.34 2.11 1dk5B1 GLU 720 HG3 -0.01 -0.00 -0.02 -0.04 2.34 2.26 1dk5B1 GLU 721 H -0.02 0.05 -0.04 -0.55 8.60 8.05 1dk5B1 GLU 721 HA -0.02 0.28 0.36 -0.75 4.29 4.15 1dk5B1 GLU 721 HB2 -0.02 -0.05 -0.07 -0.04 2.09 1.91 1dk5B1 GLU 721 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.95 1dk5B1 GLU 721 HG2 -0.02 -0.06 -0.08 -0.04 2.34 2.15 1dk5B1 GLU 721 HG3 -0.02 0.27 -0.05 -0.04 2.34 2.51