============================================================================= 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. TYR 2 0.840 -26.123 60.995 30.872 -99.200 -91.000 HIS 11 0.900 -27.079 48.242 27.481 -99.200 -91.000 PHE 21 1.000 -26.382 57.608 11.806 -99.200 -91.000 HIS 37 0.900 -42.551 71.604 5.618 -99.200 -91.000 PHE 39 1.000 -38.744 59.191 5.774 -99.200 -91.000 TYR 68 0.840 -38.715 49.135 24.573 -99.200 -91.000 TYR 71 0.840 -36.816 52.311 21.506 -99.200 -91.000 TYR 96 0.840 -44.835 47.200 11.248 -99.200 -91.000 PHE 103 1.000 -50.178 41.827 22.517 -99.200 -91.000 TRP 112 1.040 -47.541 40.799 8.513 -99.200 -91.000 TRP6 112 1.020 -48.540 42.396 7.087 -99.200 -91.000 PHE 116 1.000 -42.509 46.182 7.106 -99.200 -91.000 PHE 125 1.000 -50.385 52.249 17.686 -99.200 -91.000 TRP 150 1.040 -60.476 39.776 9.456 -99.200 -91.000 TRP6 150 1.020 -62.040 39.768 11.234 -99.200 -91.000 TRP 158 1.040 -54.781 63.767 14.603 -99.200 -91.000 TRP6 158 1.020 -54.291 65.978 13.921 -99.200 -91.000 TRP 163 1.040 -48.555 61.268 2.578 -99.200 -91.000 TRP6 163 1.020 -48.796 61.539 0.240 -99.200 -91.000 PHE 171 1.000 -54.565 49.123 17.566 -99.200 -91.000 PHE 186 1.000 -58.951 43.761 12.011 -99.200 -91.000 PHE 216 1.000 -57.660 51.621 6.629 -99.200 -91.000 PHE 234 1.000 -58.948 50.517 25.433 -99.200 -91.000 TYR 266 0.840 -25.597 83.192 22.258 -99.200 -91.000 HIS 271 0.900 -17.269 87.998 26.691 -99.200 -91.000 PHE 273 1.000 -25.370 94.887 31.507 -99.200 -91.000 PHE 285 1.000 -29.438 80.741 41.765 -99.200 -91.000 TRP 302 1.040 -31.439 55.902 30.926 -99.200 -91.000 TRP6 302 1.020 -29.151 55.940 31.519 -99.200 -91.000 PHE 314 1.000 -43.581 48.391 30.343 -99.200 -91.000 HIS 334 0.900 -39.813 80.059 27.776 -99.200 -91.000 TYR 345 0.840 -39.333 85.393 17.919 -99.200 -91.000 TYR 354 0.840 -32.144 72.491 19.473 -99.200 -91.000 TYR 355 0.840 -40.923 77.583 22.781 -99.200 -91.000 TYR 364 0.840 -45.402 62.757 19.279 -99.200 -91.000 HIS 378 0.900 -51.531 51.771 36.278 -99.200 -91.000 TYR 383 0.840 -50.636 54.949 48.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jqiB1 VAL 404 HA 0.04 -0.05 0.12 -0.75 4.13 3.49 1jqiB1 VAL 404 HB -0.10 0.02 -0.10 -0.04 2.12 1.90 1jqiB1 VAL 404 HG13 -0.27 -0.08 0.08 -0.04 0.97 0.66 1jqiB1 VAL 404 HG23 -0.03 -0.00 0.00 -0.04 0.95 0.88 1jqiB1 TYR 405 H -0.45 0.13 0.11 -0.55 8.29 7.53 1jqiB1 TYR 405 HA -0.03 0.20 0.86 -0.75 4.56 4.84 1jqiB1 TYR 405 HB2 -0.09 0.01 0.00 -0.04 3.06 2.94 1jqiB1 TYR 405 HB3 -0.07 0.04 -0.08 -0.04 2.98 2.82 1jqiB1 TYR 405 HD2 -0.08 0.04 -0.26 -0.04 7.15 6.80 1jqiB1 TYR 405 HE2 0.05 -0.02 -0.08 -0.04 6.85 6.76 1jqiB1 GLN 406 H 0.07 0.17 0.10 -0.55 8.47 8.28 1jqiB1 GLN 406 HA -0.04 0.13 0.82 -0.75 4.36 4.51 1jqiB1 GLN 406 HB2 -0.00 0.02 0.01 -0.04 2.15 2.13 1jqiB1 GLN 406 HB3 0.02 -0.03 0.13 -0.04 2.02 2.10 1jqiB1 GLN 406 HG2 0.02 0.04 -0.22 -0.04 2.40 2.20 1jqiB1 GLN 406 HG3 0.01 0.02 0.02 -0.04 2.39 2.39 1jqiB1 GLN 406 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.89 1jqiB1 GLN 406 HE22 0.00 0.02 -0.01 -0.04 7.69 7.67 1jqiB1 SER 407 H 0.04 0.16 0.12 -0.55 8.46 8.24 1jqiB1 SER 407 HA 0.17 0.16 0.74 -0.75 4.49 4.81 1jqiB1 SER 407 HB2 0.45 0.05 -0.05 -0.04 3.95 4.36 1jqiB1 SER 407 HB3 0.21 0.01 -0.02 -0.04 3.93 4.09 1jqiB1 VAL 408 H 0.16 0.09 0.07 -0.55 8.24 8.01 1jqiB1 VAL 408 HA 0.06 0.11 0.35 -0.75 4.13 3.89 1jqiB1 VAL 408 HB 0.08 0.03 0.11 -0.04 2.12 2.30 1jqiB1 VAL 408 HG13 0.12 -0.22 0.05 -0.04 0.97 0.89 1jqiB1 VAL 408 HG23 0.04 0.03 -0.08 -0.04 0.95 0.90 1jqiB1 GLU 409 H 0.07 0.06 -0.13 -0.55 8.60 8.06 1jqiB1 GLU 409 HA 0.04 0.14 0.46 -0.75 4.29 4.17 1jqiB1 GLU 409 HB2 0.02 0.15 -0.20 -0.04 2.09 2.02 1jqiB1 GLU 409 HB3 0.02 -0.06 0.05 -0.04 1.99 1.96 1jqiB1 GLU 409 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.24 1jqiB1 GLU 409 HG3 0.01 0.05 -0.17 -0.04 2.34 2.18 1jqiB1 LEU 410 H 0.05 0.13 -0.04 -0.55 8.37 7.96 1jqiB1 LEU 410 HA -0.08 0.10 0.48 -0.75 4.35 4.10 1jqiB1 LEU 410 HB2 0.04 -0.00 0.06 -0.04 1.64 1.69 1jqiB1 LEU 410 HB3 -0.01 0.05 -0.07 -0.04 1.64 1.56 1jqiB1 LEU 410 HG -0.26 -0.00 -0.00 -0.04 1.64 1.33 1jqiB1 LEU 410 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 1jqiB1 LEU 410 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.71 1jqiB1 PRO 411 HA 0.00 0.16 0.50 -0.51 4.44 4.59 1jqiB1 PRO 411 HB2 0.15 -0.17 0.07 -0.04 2.28 2.29 1jqiB1 PRO 411 HB3 0.02 0.10 0.15 -0.04 2.02 2.25 1jqiB1 PRO 411 HG2 -0.20 0.05 0.09 -0.04 2.03 1.93 1jqiB1 PRO 411 HG3 -0.08 0.15 0.09 -0.04 2.03 2.15 1jqiB1 PRO 411 HD2 -0.36 -0.00 0.20 -0.04 3.68 3.48 1jqiB1 PRO 411 HD3 -0.19 0.20 0.24 -0.04 3.65 3.86 1jqiB1 GLU 412 H 0.02 0.21 0.17 -0.55 8.60 8.46 1jqiB1 GLU 412 HA 0.02 0.11 0.37 -0.75 4.29 4.03 1jqiB1 GLU 412 HB2 0.01 0.01 0.17 -0.04 2.09 2.24 1jqiB1 GLU 412 HB3 0.01 0.05 -0.04 -0.04 1.99 1.97 1jqiB1 GLU 412 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 1jqiB1 GLU 412 HG3 0.01 0.05 0.03 -0.04 2.34 2.38 1jqiB1 THR 413 H 0.05 0.10 -0.20 -0.55 8.28 7.68 1jqiB1 THR 413 HA -0.02 0.12 0.35 -0.75 4.39 4.08 1jqiB1 THR 413 HB -0.12 0.08 -0.01 -0.04 4.32 4.23 1jqiB1 THR 413 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 1jqiB1 HIS 414 H 0.22 0.16 -0.26 -0.55 8.41 7.99 1jqiB1 HIS 414 HA -0.06 0.08 0.49 -0.75 4.63 4.39 1jqiB1 HIS 414 HB2 -0.10 0.09 0.06 -0.04 3.26 3.27 1jqiB1 HIS 414 HB3 -0.15 0.01 -0.02 -0.04 3.20 2.99 1jqiB1 HIS 414 HD2 -0.19 0.01 -0.23 -0.04 6.97 6.52 1jqiB1 HIS 414 HE1 -0.06 0.09 -0.01 -0.04 7.75 7.72 1jqiB1 GLN 415 H 0.07 0.52 -0.13 -0.55 8.47 8.37 1jqiB1 GLN 415 HA 0.04 0.03 0.41 -0.75 4.36 4.09 1jqiB1 GLN 415 HB2 0.03 0.05 0.07 -0.04 2.15 2.25 1jqiB1 GLN 415 HB3 0.02 0.01 -0.05 -0.04 2.02 1.96 1jqiB1 GLN 415 HG2 0.04 -0.12 -0.08 -0.04 2.40 2.20 1jqiB1 GLN 415 HG3 0.02 0.14 -0.16 -0.04 2.39 2.35 1jqiB1 GLN 415 HE21 0.03 0.05 -0.02 -0.04 6.97 6.99 1jqiB1 GLN 415 HE22 0.05 -0.17 -0.02 -0.04 7.69 7.51 1jqiB1 MET 416 H 0.01 0.67 -0.17 -0.55 8.47 8.42 1jqiB1 MET 416 HA 0.01 0.03 0.45 -0.75 4.52 4.25 1jqiB1 MET 416 HB2 0.00 0.01 0.09 -0.04 2.15 2.21 1jqiB1 MET 416 HB3 -0.01 0.10 0.13 -0.04 2.03 2.20 1jqiB1 MET 416 HG2 -0.01 -0.01 -0.17 -0.04 2.63 2.41 1jqiB1 MET 416 HG3 -0.00 -0.03 0.04 -0.04 2.56 2.52 1jqiB1 MET 416 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 1jqiB1 LEU 417 H -0.03 0.41 -0.21 -0.55 8.37 8.00 1jqiB1 LEU 417 HA -0.03 0.04 0.44 -0.75 4.35 4.04 1jqiB1 LEU 417 HB2 -0.10 0.12 0.16 -0.04 1.64 1.78 1jqiB1 LEU 417 HB3 -0.08 0.04 0.19 -0.04 1.64 1.75 1jqiB1 LEU 417 HG -0.11 -0.04 -0.01 -0.04 1.64 1.44 1jqiB1 LEU 417 HD13 -0.04 -0.02 -0.23 -0.04 0.93 0.60 1jqiB1 LEU 417 HD23 -0.05 -0.01 0.05 -0.04 0.89 0.83 1jqiB1 ARG 418 H 0.02 0.48 -0.31 -0.55 8.46 8.10 1jqiB1 ARG 418 HA 0.04 0.01 0.33 -0.75 4.34 3.97 1jqiB1 ARG 418 HB2 0.08 0.01 0.11 -0.04 1.90 2.05 1jqiB1 ARG 418 HB3 0.05 0.18 0.15 -0.04 1.80 2.14 1jqiB1 ARG 418 HG2 0.06 0.01 -0.18 -0.04 1.67 1.52 1jqiB1 ARG 418 HG3 0.11 -0.03 0.03 -0.04 1.67 1.73 1jqiB1 ARG 418 HD2 0.18 -0.00 -0.02 -0.04 3.22 3.33 1jqiB1 ARG 418 HD3 0.24 -0.04 -0.01 -0.04 3.22 3.37 1jqiB1 GLN 419 H 0.02 0.38 -0.22 -0.55 8.47 8.10 1jqiB1 GLN 419 HA 0.03 0.01 0.40 -0.75 4.36 4.05 1jqiB1 GLN 419 HB2 0.02 0.01 0.12 -0.04 2.15 2.26 1jqiB1 GLN 419 HB3 0.02 0.17 0.17 -0.04 2.02 2.33 1jqiB1 GLN 419 HG2 0.02 -0.01 -0.24 -0.04 2.40 2.13 1jqiB1 GLN 419 HG3 0.02 -0.03 0.03 -0.04 2.39 2.36 1jqiB1 GLN 419 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1jqiB1 GLN 419 HE22 0.02 0.00 -0.06 -0.04 7.69 7.60 1jqiB1 THR 420 H 0.02 0.49 -0.12 -0.55 8.28 8.12 1jqiB1 THR 420 HA 0.04 0.01 0.39 -0.75 4.39 4.09 1jqiB1 THR 420 HB -0.00 0.10 0.17 -0.04 4.32 4.55 1jqiB1 THR 420 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.09 1jqiB1 CYS 421 H 0.03 0.61 -0.12 -0.55 8.50 8.47 1jqiB1 CYS 421 HA 0.08 0.01 0.46 -0.75 4.58 4.38 1jqiB1 CYS 421 HB2 0.04 0.12 0.15 -0.04 2.97 3.24 1jqiB1 CYS 421 HB3 0.04 -0.04 0.05 -0.04 2.97 2.98 1jqiB1 ARG 422 H 0.06 0.57 -0.13 -0.55 8.46 8.41 1jqiB1 ARG 422 HA 0.07 0.04 0.48 -0.75 4.34 4.17 1jqiB1 ARG 422 HB2 0.06 -0.00 0.11 -0.04 1.90 2.02 1jqiB1 ARG 422 HB3 0.05 0.09 0.18 -0.04 1.80 2.08 1jqiB1 ARG 422 HG2 0.03 0.01 -0.20 -0.04 1.67 1.47 1jqiB1 ARG 422 HG3 0.04 -0.05 0.03 -0.04 1.67 1.65 1jqiB1 ARG 422 HD2 0.03 0.00 -0.02 -0.04 3.22 3.19 1jqiB1 ARG 422 HD3 0.03 -0.00 -0.03 -0.04 3.22 3.17 1jqiB1 ASP 423 H 0.07 0.65 -0.08 -0.55 8.40 8.49 1jqiB1 ASP 423 HA 0.03 0.02 0.44 -0.75 4.63 4.37 1jqiB1 ASP 423 HB2 0.07 0.14 0.16 -0.04 2.71 3.04 1jqiB1 ASP 423 HB3 0.04 -0.05 -0.00 -0.04 2.70 2.65 1jqiB1 PHE 424 H 0.20 0.51 -0.23 -0.55 8.34 8.26 1jqiB1 PHE 424 HA 0.01 0.02 0.42 -0.75 4.62 4.31 1jqiB1 PHE 424 HB2 0.01 0.12 0.12 -0.04 3.15 3.35 1jqiB1 PHE 424 HB3 0.01 0.10 0.18 -0.04 3.06 3.31 1jqiB1 PHE 424 HD2 0.01 0.03 -0.11 -0.04 7.28 7.17 1jqiB1 PHE 424 HE2 0.00 -0.01 -0.10 -0.04 7.38 7.24 1jqiB1 PHE 424 HZ 0.00 0.03 -0.02 -0.04 7.32 7.28 1jqiB1 ALA 425 H 0.18 0.71 -0.06 -0.55 8.40 8.68 1jqiB1 ALA 425 HA 0.02 -0.09 0.43 -0.75 4.34 3.95 1jqiB1 ALA 425 HB3 0.08 0.01 0.13 -0.04 1.41 1.59 1jqiB1 GLU 426 H 0.01 0.62 -0.20 -0.55 8.60 8.49 1jqiB1 GLU 426 HA -0.00 -0.02 0.43 -0.75 4.29 3.94 1jqiB1 GLU 426 HB2 0.01 0.21 0.18 -0.04 2.09 2.46 1jqiB1 GLU 426 HB3 -0.00 0.05 0.09 -0.04 1.99 2.09 1jqiB1 GLU 426 HG2 0.01 -0.03 0.00 -0.04 2.34 2.28 1jqiB1 GLU 426 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.31 1jqiB1 LYS 427 H -0.09 0.47 -0.19 -0.55 8.42 8.05 1jqiB1 LYS 427 HA -0.07 0.11 0.75 -0.75 4.32 4.36 1jqiB1 LYS 427 HB2 -0.05 -0.05 0.08 -0.04 1.87 1.81 1jqiB1 LYS 427 HB3 -0.12 0.11 0.18 -0.04 1.79 1.92 1jqiB1 LYS 427 HG2 -0.10 0.00 -0.19 -0.04 1.46 1.13 1jqiB1 LYS 427 HG3 -0.05 -0.05 0.00 -0.04 1.46 1.32 1jqiB1 LYS 427 HD2 -0.17 0.02 -0.08 -0.04 1.69 1.42 1jqiB1 LYS 427 HD3 -0.07 -0.04 -0.08 -0.04 1.68 1.45 1jqiB1 LYS 427 HE2 -0.02 0.05 -0.04 -0.04 2.99 2.94 1jqiB1 LYS 427 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1jqiB1 GLU 428 H -0.37 0.78 0.16 -0.55 8.60 8.63 1jqiB1 GLU 428 HA -0.20 0.18 0.85 -0.75 4.29 4.37 1jqiB1 GLU 428 HB2 -1.17 0.07 0.05 -0.04 2.09 1.01 1jqiB1 GLU 428 HB3 -0.42 -0.10 0.01 -0.04 1.99 1.45 1jqiB1 GLU 428 HG2 -0.53 -0.00 -0.02 -0.04 2.34 1.75 1jqiB1 GLU 428 HG3 -0.90 -0.03 -0.01 -0.04 2.34 1.35 1jqiB1 LEU 429 H -0.16 0.39 0.10 -0.55 8.37 8.15 1jqiB1 LEU 429 HA -0.05 0.14 0.98 -0.75 4.35 4.66 1jqiB1 LEU 429 HB2 -0.00 0.10 0.18 -0.04 1.64 1.88 1jqiB1 LEU 429 HB3 0.01 -0.06 -0.18 -0.04 1.64 1.38 1jqiB1 LEU 429 HG -0.06 0.01 -0.09 -0.04 1.64 1.46 1jqiB1 LEU 429 HD13 0.14 -0.01 -0.01 -0.04 0.93 1.01 1jqiB1 LEU 429 HD23 0.04 0.01 -0.20 -0.04 0.89 0.70 1jqiB1 VAL 430 H -0.03 0.63 0.22 -0.55 8.24 8.51 1jqiB1 VAL 430 HA 0.02 0.10 0.49 -0.75 4.13 3.99 1jqiB1 VAL 430 HB -0.01 0.23 0.21 -0.04 2.12 2.51 1jqiB1 VAL 430 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.88 1jqiB1 VAL 430 HG23 0.03 0.03 0.04 -0.04 0.95 1.00 1jqiB1 PRO 431 HA -0.01 0.07 0.50 -0.51 4.44 4.49 1jqiB1 PRO 431 HB2 -0.02 -0.02 -0.00 -0.04 2.28 2.20 1jqiB1 PRO 431 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 1jqiB1 PRO 431 HG2 -0.05 0.02 -0.23 -0.04 2.03 1.74 1jqiB1 PRO 431 HG3 -0.05 0.21 -0.01 -0.04 2.03 2.14 1jqiB1 PRO 431 HD2 -0.05 -0.07 -0.47 -0.04 3.68 3.05 1jqiB1 PRO 431 HD3 -0.03 0.28 0.05 -0.04 3.65 3.91 1jqiB1 ILE 432 H -0.02 0.45 -0.40 -0.55 8.25 7.73 1jqiB1 ILE 432 HA -0.01 0.19 1.08 -0.75 4.18 4.68 1jqiB1 ILE 432 HB -0.01 -0.12 0.13 -0.04 1.89 1.85 1jqiB1 ILE 432 HG12 -0.03 0.20 0.10 -0.04 1.49 1.72 1jqiB1 ILE 432 HG13 -0.02 -0.07 -0.17 -0.04 1.21 0.91 1jqiB1 ILE 432 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 1jqiB1 ILE 432 HD13 -0.03 -0.04 0.03 -0.04 0.88 0.81 1jqiB1 ALA 433 H -0.00 0.51 0.05 -0.55 8.40 8.41 1jqiB1 ALA 433 HA 0.01 -0.07 0.43 -0.75 4.34 3.95 1jqiB1 ALA 433 HB3 0.03 0.06 0.18 -0.04 1.41 1.63 1jqiB1 ALA 434 H -0.01 0.25 -0.19 -0.55 8.40 7.90 1jqiB1 ALA 434 HA -0.02 0.03 0.44 -0.75 4.34 4.03 1jqiB1 ALA 434 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 1jqiB1 GLN 435 H -0.01 0.20 -0.19 -0.55 8.47 7.92 1jqiB1 GLN 435 HA -0.01 0.05 0.45 -0.75 4.36 4.10 1jqiB1 GLN 435 HB2 -0.01 0.01 0.10 -0.04 2.15 2.21 1jqiB1 GLN 435 HB3 -0.01 0.12 0.16 -0.04 2.02 2.26 1jqiB1 GLN 435 HG2 0.00 -0.00 -0.38 -0.04 2.40 1.98 1jqiB1 GLN 435 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.32 1jqiB1 GLN 435 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.91 1jqiB1 GLN 435 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 1jqiB1 LEU 436 H 0.00 0.55 -0.10 -0.55 8.37 8.27 1jqiB1 LEU 436 HA 0.03 0.02 0.40 -0.75 4.35 4.04 1jqiB1 LEU 436 HB2 0.01 0.04 0.15 -0.04 1.64 1.80 1jqiB1 LEU 436 HB3 0.01 0.02 0.04 -0.04 1.64 1.67 1jqiB1 LEU 436 HG -0.00 0.28 -0.01 -0.04 1.64 1.87 1jqiB1 LEU 436 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 1jqiB1 LEU 436 HD23 -0.00 0.04 -0.07 -0.04 0.89 0.82 1jqiB1 ASP 437 H 0.02 0.52 -0.13 -0.55 8.40 8.26 1jqiB1 ASP 437 HA 0.06 -0.12 0.38 -0.75 4.63 4.20 1jqiB1 ASP 437 HB2 0.02 -0.11 0.14 -0.04 2.71 2.71 1jqiB1 ASP 437 HB3 0.01 0.18 0.21 -0.04 2.70 3.05 1jqiB1 LYS 438 H 0.02 0.53 -0.08 -0.55 8.42 8.33 1jqiB1 LYS 438 HA 0.04 0.03 0.39 -0.75 4.32 4.03 1jqiB1 LYS 438 HB2 -0.01 0.16 0.18 -0.04 1.87 2.16 1jqiB1 LYS 438 HB3 -0.02 0.01 0.06 -0.04 1.79 1.81 1jqiB1 LYS 438 HG2 -0.02 -0.04 0.00 -0.04 1.46 1.36 1jqiB1 LYS 438 HG3 -0.03 0.00 0.02 -0.04 1.46 1.40 1jqiB1 LYS 438 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 1jqiB1 LYS 438 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 1jqiB1 LYS 438 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 1jqiB1 LYS 438 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 1jqiB1 GLU 439 H 0.01 0.59 -0.13 -0.55 8.60 8.52 1jqiB1 GLU 439 HA -0.18 0.15 0.74 -0.75 4.29 4.25 1jqiB1 GLU 439 HB2 -0.00 0.04 0.05 -0.04 2.09 2.13 1jqiB1 GLU 439 HB3 -0.04 -0.04 0.06 -0.04 1.99 1.93 1jqiB1 GLU 439 HG2 -0.06 -0.00 -0.03 -0.04 2.34 2.20 1jqiB1 GLU 439 HG3 -0.03 -0.02 -0.03 -0.04 2.34 2.22 1jqiB1 HIS 440 H 0.21 0.27 -0.42 -0.55 8.41 7.92 1jqiB1 HIS 440 HA 0.02 0.04 0.04 -0.75 4.63 3.97 1jqiB1 HIS 440 HB2 -0.02 0.10 0.16 -0.04 3.26 3.46 1jqiB1 HIS 440 HB3 -0.01 0.04 0.19 -0.04 3.20 3.38 1jqiB1 HIS 440 HD2 -0.01 0.40 -0.11 -0.04 6.97 7.22 1jqiB1 HIS 440 HE1 -0.02 -0.09 -0.02 -0.04 7.75 7.58 1jqiB1 LEU 441 H 0.08 0.25 -0.09 -0.55 8.37 8.07 1jqiB1 LEU 441 HA 0.09 0.13 0.67 -0.75 4.35 4.50 1jqiB1 LEU 441 HB2 0.03 0.00 -0.07 -0.04 1.64 1.56 1jqiB1 LEU 441 HB3 0.04 -0.11 -0.03 -0.04 1.64 1.50 1jqiB1 LEU 441 HG 0.04 0.03 -0.04 -0.04 1.64 1.63 1jqiB1 LEU 441 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.80 1jqiB1 LEU 441 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.86 1jqiB1 PHE 442 H 0.23 0.15 0.16 -0.55 8.34 8.33 1jqiB1 PHE 442 HA 0.06 0.25 0.52 -0.75 4.62 4.70 1jqiB1 PHE 442 HB2 0.07 0.07 0.09 -0.04 3.15 3.33 1jqiB1 PHE 442 HB3 0.06 -0.05 0.15 -0.04 3.06 3.17 1jqiB1 PHE 442 HD2 0.07 -0.06 -0.11 -0.04 7.28 7.14 1jqiB1 PHE 442 HE2 0.07 -0.02 -0.10 -0.04 7.38 7.29 1jqiB1 PHE 442 HZ 0.07 0.04 -0.11 -0.04 7.32 7.27 1jqiB1 PRO 443 HA -0.05 0.10 0.49 -0.51 4.44 4.47 1jqiB1 PRO 443 HB2 -0.10 -0.09 0.15 -0.04 2.28 2.20 1jqiB1 PRO 443 HB3 -0.09 0.09 0.08 -0.04 2.02 2.06 1jqiB1 PRO 443 HG2 -0.44 0.00 0.04 -0.04 2.03 1.60 1jqiB1 PRO 443 HG3 -0.19 -0.05 0.03 -0.04 2.03 1.77 1jqiB1 PRO 443 HD2 -0.88 0.10 0.11 -0.04 3.68 2.97 1jqiB1 PRO 443 HD3 -0.20 0.25 0.21 -0.04 3.65 3.88 1jqiB1 THR 444 H 0.14 0.53 0.10 -0.55 8.28 8.51 1jqiB1 THR 444 HA 0.30 0.09 0.26 -0.75 4.39 4.29 1jqiB1 THR 444 HB 0.13 -0.07 0.12 -0.04 4.32 4.46 1jqiB1 THR 444 HG23 0.14 0.02 -0.07 -0.04 1.22 1.28 1jqiB1 SER 445 H 0.06 0.12 -0.05 -0.55 8.46 8.04 1jqiB1 SER 445 HA 0.06 0.12 0.41 -0.75 4.49 4.32 1jqiB1 SER 445 HB2 0.03 -0.03 0.06 -0.04 3.95 3.97 1jqiB1 SER 445 HB3 0.04 0.05 -0.01 -0.04 3.93 3.96 1jqiB1 GLN 446 H 0.03 0.09 -0.29 -0.55 8.47 7.75 1jqiB1 GLN 446 HA 0.15 0.07 0.44 -0.75 4.36 4.26 1jqiB1 GLN 446 HB2 0.01 0.07 0.07 -0.04 2.15 2.26 1jqiB1 GLN 446 HB3 0.14 -0.02 -0.05 -0.04 2.02 2.04 1jqiB1 GLN 446 HG2 -0.02 0.10 -0.05 -0.04 2.40 2.40 1jqiB1 GLN 446 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.33 1jqiB1 GLN 446 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 1jqiB1 GLN 446 HE22 -0.03 0.10 -0.01 -0.04 7.69 7.71 1jqiB1 VAL 447 H 0.01 0.58 -0.09 -0.55 8.24 8.19 1jqiB1 VAL 447 HA 0.04 -0.02 0.34 -0.75 4.13 3.73 1jqiB1 VAL 447 HB 0.12 0.14 0.05 -0.04 2.12 2.39 1jqiB1 VAL 447 HG13 0.14 0.00 -0.18 -0.04 0.97 0.89 1jqiB1 VAL 447 HG23 -0.17 0.03 -0.05 -0.04 0.95 0.71 1jqiB1 LYS 448 H 0.08 0.44 -0.23 -0.55 8.42 8.15 1jqiB1 LYS 448 HA 0.05 0.10 0.45 -0.75 4.32 4.16 1jqiB1 LYS 448 HB2 0.06 0.08 0.09 -0.04 1.87 2.06 1jqiB1 LYS 448 HB3 0.06 0.10 0.16 -0.04 1.79 2.06 1jqiB1 LYS 448 HG2 0.04 -0.05 -0.04 -0.04 1.46 1.37 1jqiB1 LYS 448 HG3 0.04 -0.04 -0.24 -0.04 1.46 1.17 1jqiB1 LYS 448 HD2 0.02 0.08 0.12 -0.04 1.69 1.87 1jqiB1 LYS 448 HD3 0.02 0.04 -0.17 -0.04 1.68 1.53 1jqiB1 LYS 448 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 1jqiB1 LYS 448 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 1jqiB1 LYS 449 H 0.09 0.43 -0.15 -0.55 8.42 8.24 1jqiB1 LYS 449 HA 0.06 0.03 0.40 -0.75 4.32 4.06 1jqiB1 LYS 449 HB2 0.28 0.11 0.19 -0.04 1.87 2.41 1jqiB1 LYS 449 HB3 0.30 -0.05 -0.03 -0.04 1.79 1.97 1jqiB1 LYS 449 HG2 0.11 -0.03 0.03 -0.04 1.46 1.53 1jqiB1 LYS 449 HG3 0.10 0.15 0.07 -0.04 1.46 1.74 1jqiB1 LYS 449 HD2 0.11 -0.03 -0.09 -0.04 1.69 1.64 1jqiB1 LYS 449 HD3 0.23 -0.02 -0.02 -0.04 1.68 1.83 1jqiB1 LYS 449 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 1jqiB1 LYS 449 HE3 0.08 -0.01 -0.02 -0.04 2.99 2.99 1jqiB1 MET 450 H 0.01 0.61 -0.16 -0.55 8.47 8.39 1jqiB1 MET 450 HA -0.37 -0.01 0.36 -0.75 4.52 3.75 1jqiB1 MET 450 HB2 -0.03 0.19 0.06 -0.04 2.15 2.32 1jqiB1 MET 450 HB3 -0.11 -0.11 -0.08 -0.04 2.03 1.69 1jqiB1 MET 450 HG2 -0.41 -0.06 -0.04 -0.04 2.63 2.08 1jqiB1 MET 450 HG3 -0.01 0.17 0.01 -0.04 2.56 2.69 1jqiB1 MET 450 HE3 -0.01 -0.00 -0.12 -0.04 2.10 1.93 1jqiB1 GLY 451 H -0.00 0.50 -0.44 -0.55 8.43 7.94 1jqiB1 GLY 451 HA2 0.00 -0.13 0.30 -0.51 4.01 3.66 1jqiB1 GLY 451 HA3 0.01 0.15 -0.14 -0.51 4.01 3.53 1jqiB1 GLU 452 H -0.01 0.54 -0.09 -0.55 8.60 8.49 1jqiB1 GLU 452 HA -0.01 0.04 0.44 -0.75 4.29 4.01 1jqiB1 GLU 452 HB2 0.00 0.12 0.21 -0.04 2.09 2.38 1jqiB1 GLU 452 HB3 0.00 -0.08 0.03 -0.04 1.99 1.90 1jqiB1 GLU 452 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 1jqiB1 GLU 452 HG3 0.01 0.18 0.07 -0.04 2.34 2.56 1jqiB1 LEU 453 H -0.08 0.35 -0.31 -0.55 8.37 7.78 1jqiB1 LEU 453 HA -0.05 0.05 0.48 -0.75 4.35 4.08 1jqiB1 LEU 453 HB2 -0.21 0.03 0.12 -0.04 1.64 1.54 1jqiB1 LEU 453 HB3 -0.14 -0.08 0.01 -0.04 1.64 1.39 1jqiB1 LEU 453 HG -0.11 0.06 -0.03 -0.04 1.64 1.52 1jqiB1 LEU 453 HD13 -0.43 -0.03 -0.07 -0.04 0.93 0.36 1jqiB1 LEU 453 HD23 -0.04 -0.01 0.00 -0.04 0.89 0.80 1jqiB1 GLY 454 H -0.04 0.43 -0.57 -0.55 8.43 7.71 1jqiB1 GLY 454 HA2 -0.02 0.19 0.29 -0.51 4.01 3.97 1jqiB1 GLY 454 HA3 -0.03 0.09 0.55 -0.51 4.01 4.11 1jqiB1 LEU 455 H -0.07 0.62 -0.01 -0.55 8.37 8.35 1jqiB1 LEU 455 HA -0.03 0.06 0.51 -0.75 4.35 4.14 1jqiB1 LEU 455 HB2 -0.10 0.06 -0.02 -0.04 1.64 1.54 1jqiB1 LEU 455 HB3 -0.05 -0.07 0.03 -0.04 1.64 1.51 1jqiB1 LEU 455 HG -0.16 0.07 -0.12 -0.04 1.64 1.39 1jqiB1 LEU 455 HD13 -0.25 -0.02 -0.04 -0.04 0.93 0.58 1jqiB1 LEU 455 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 1jqiB1 LEU 456 H 0.00 0.25 -0.27 -0.55 8.37 7.81 1jqiB1 LEU 456 HA 0.05 0.14 0.72 -0.75 4.35 4.50 1jqiB1 LEU 456 HB2 0.05 0.14 -0.08 -0.04 1.64 1.71 1jqiB1 LEU 456 HB3 0.08 0.05 0.10 -0.04 1.64 1.83 1jqiB1 LEU 456 HG 0.02 -0.06 -0.35 -0.04 1.64 1.20 1jqiB1 LEU 456 HD13 0.07 0.03 -0.12 -0.04 0.93 0.87 1jqiB1 LEU 456 HD23 0.06 0.00 -0.12 -0.04 0.89 0.79 1jqiB1 ALA 457 H 0.00 0.21 -0.49 -0.55 8.40 7.58 1jqiB1 ALA 457 HA 0.00 0.09 0.49 -0.75 4.34 4.16 1jqiB1 ALA 457 HB3 0.04 0.08 0.02 -0.04 1.41 1.52 1jqiB1 MET 458 H -0.06 0.20 -0.08 -0.55 8.47 7.98 1jqiB1 MET 458 HA -0.03 0.19 0.47 -0.75 4.52 4.39 1jqiB1 MET 458 HB2 -0.09 -0.05 0.02 -0.04 2.15 1.99 1jqiB1 MET 458 HB3 -0.03 -0.07 -0.06 -0.04 2.03 1.83 1jqiB1 MET 458 HG2 -0.02 0.23 0.05 -0.04 2.63 2.85 1jqiB1 MET 458 HG3 0.01 0.07 -0.01 -0.04 2.56 2.60 1jqiB1 MET 458 HE3 -0.03 -0.03 -0.24 -0.04 2.10 1.76 1jqiB1 ASP 459 H -0.11 0.12 -0.19 -0.55 8.40 7.67 1jqiB1 ASP 459 HA -0.01 0.18 0.26 -0.75 4.63 4.32 1jqiB1 ASP 459 HB2 0.01 -0.10 -0.14 -0.04 2.71 2.44 1jqiB1 ASP 459 HB3 0.02 0.09 -0.14 -0.04 2.70 2.63 1jqiB1 VAL 460 H -0.02 0.12 -0.61 -0.55 8.24 7.18 1jqiB1 VAL 460 HA -0.01 0.18 0.55 -0.75 4.13 4.10 1jqiB1 VAL 460 HB 0.01 0.07 0.05 -0.04 2.12 2.21 1jqiB1 VAL 460 HG13 0.02 0.06 -0.25 -0.04 0.97 0.76 1jqiB1 VAL 460 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.80 1jqiB1 PRO 461 HA -0.01 0.09 0.40 -0.51 4.44 4.40 1jqiB1 PRO 461 HB2 -0.00 -0.12 0.04 -0.04 2.28 2.15 1jqiB1 PRO 461 HB3 -0.01 0.11 0.12 -0.04 2.02 2.20 1jqiB1 PRO 461 HG2 0.00 -0.08 0.03 -0.04 2.03 1.94 1jqiB1 PRO 461 HG3 -0.01 0.11 0.06 -0.04 2.03 2.15 1jqiB1 PRO 461 HD2 -0.01 0.10 0.19 -0.04 3.68 3.92 1jqiB1 PRO 461 HD3 -0.02 0.26 0.20 -0.04 3.65 4.05 1jqiB1 GLU 462 H -0.01 0.17 0.12 -0.55 8.60 8.34 1jqiB1 GLU 462 HA -0.00 0.40 0.38 -0.75 4.29 4.32 1jqiB1 GLU 462 HB2 -0.00 -0.09 0.08 -0.04 2.09 2.04 1jqiB1 GLU 462 HB3 -0.00 0.03 0.00 -0.04 1.99 1.98 1jqiB1 GLU 462 HG2 -0.01 0.24 -0.08 -0.04 2.34 2.45 1jqiB1 GLU 462 HG3 -0.01 -0.07 -0.04 -0.04 2.34 2.17 1jqiB1 GLU 463 H 0.00 0.06 -0.21 -0.55 8.60 7.90 1jqiB1 GLU 463 HA 0.00 0.07 0.34 -0.75 4.29 3.95 1jqiB1 GLU 463 HB2 0.00 0.02 -0.06 -0.04 2.09 2.02 1jqiB1 GLU 463 HB3 0.00 0.03 0.03 -0.04 1.99 2.02 1jqiB1 GLU 463 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 1jqiB1 GLU 463 HG3 -0.00 -0.10 0.06 -0.04 2.34 2.26 1jqiB1 LEU 464 H 0.01 0.26 -0.54 -0.55 8.37 7.55 1jqiB1 LEU 464 HA 0.02 0.16 0.70 -0.75 4.35 4.49 1jqiB1 LEU 464 HB2 0.02 0.06 -0.05 -0.04 1.64 1.64 1jqiB1 LEU 464 HB3 0.04 0.01 0.07 -0.04 1.64 1.71 1jqiB1 LEU 464 HG 0.01 -0.12 -0.16 -0.04 1.64 1.33 1jqiB1 LEU 464 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 1jqiB1 LEU 464 HD23 0.03 0.03 -0.16 -0.04 0.89 0.75 1jqiB1 SER 465 H 0.01 0.59 -0.41 -0.55 8.46 8.11 1jqiB1 SER 465 HA 0.01 0.05 0.29 -0.75 4.49 4.09 1jqiB1 SER 465 HB2 0.04 0.25 0.31 -0.04 3.95 4.52 1jqiB1 SER 465 HB3 0.02 -0.06 0.17 -0.04 3.93 4.01 1jqiB1 GLY 466 H 0.01 0.23 -0.27 -0.55 8.43 7.85 1jqiB1 GLY 466 HA2 0.01 0.14 0.58 -0.51 4.01 4.23 1jqiB1 GLY 466 HA3 0.01 0.02 0.07 -0.51 4.01 3.60 1jqiB1 ALA 467 H -0.01 0.46 0.23 -0.55 8.40 8.54 1jqiB1 ALA 467 HA -0.02 0.11 0.52 -0.75 4.34 4.20 1jqiB1 ALA 467 HB3 -0.03 -0.02 0.15 -0.04 1.41 1.47 1jqiB1 GLY 468 H -0.01 0.51 -0.25 -0.55 8.43 8.13 1jqiB1 GLY 468 HA2 -0.01 -0.03 0.07 -0.51 4.01 3.52 1jqiB1 GLY 468 HA3 -0.02 -0.06 0.36 -0.51 4.01 3.78 1jqiB1 LEU 469 H -0.03 0.59 -0.06 -0.55 8.37 8.32 1jqiB1 LEU 469 HA -0.04 0.15 0.76 -0.75 4.35 4.46 1jqiB1 LEU 469 HB2 -0.05 0.14 0.05 -0.04 1.64 1.73 1jqiB1 LEU 469 HB3 -0.07 -0.50 0.21 -0.04 1.64 1.24 1jqiB1 LEU 469 HG -0.18 -0.14 -0.02 -0.04 1.64 1.27 1jqiB1 LEU 469 HD13 -0.09 0.03 -0.16 -0.04 0.93 0.66 1jqiB1 LEU 469 HD23 -0.07 0.02 -0.07 -0.04 0.89 0.73 1jqiB1 ASP 470 H -0.01 0.05 0.13 -0.55 8.40 8.03 1jqiB1 ASP 470 HA 0.06 0.32 0.66 -0.75 4.63 4.92 1jqiB1 ASP 470 HB2 0.05 -0.07 0.19 -0.04 2.71 2.84 1jqiB1 ASP 470 HB3 0.03 0.26 -0.08 -0.04 2.70 2.87 1jqiB1 TYR 471 H 0.20 0.31 0.14 -0.55 8.29 8.38 1jqiB1 TYR 471 HA 0.10 0.09 0.48 -0.75 4.56 4.48 1jqiB1 TYR 471 HB2 -0.09 0.10 0.16 -0.04 3.06 3.19 1jqiB1 TYR 471 HB3 -0.03 -0.00 0.04 -0.04 2.98 2.94 1jqiB1 TYR 471 HD2 -0.04 -0.04 -0.05 -0.04 7.15 6.98 1jqiB1 TYR 471 HE2 -0.07 0.13 -0.03 -0.04 6.85 6.85 1jqiB1 LEU 472 H 0.06 0.13 -0.20 -0.55 8.37 7.81 1jqiB1 LEU 472 HA -0.15 0.13 0.45 -0.75 4.35 4.02 1jqiB1 LEU 472 HB2 -0.10 0.05 0.03 -0.04 1.64 1.58 1jqiB1 LEU 472 HB3 -0.06 -0.02 -0.00 -0.04 1.64 1.52 1jqiB1 LEU 472 HG -0.29 0.07 0.01 -0.04 1.64 1.39 1jqiB1 LEU 472 HD13 -0.58 0.00 -0.05 -0.04 0.93 0.26 1jqiB1 LEU 472 HD23 -0.86 -0.00 0.04 -0.04 0.89 0.03 1jqiB1 ALA 473 H 0.10 0.08 -0.22 -0.55 8.40 7.80 1jqiB1 ALA 473 HA -0.01 0.07 0.40 -0.75 4.34 4.04 1jqiB1 ALA 473 HB3 -0.22 0.04 0.06 -0.04 1.41 1.25 1jqiB1 TYR 474 H 0.04 0.36 -0.22 -0.55 8.29 7.91 1jqiB1 TYR 474 HA -0.14 0.06 0.37 -0.75 4.56 4.09 1jqiB1 TYR 474 HB2 -0.31 0.00 -0.00 -0.04 3.06 2.71 1jqiB1 TYR 474 HB3 -0.44 0.04 0.15 -0.04 2.98 2.69 1jqiB1 TYR 474 HD2 -0.65 0.02 -0.02 -0.04 7.15 6.45 1jqiB1 TYR 474 HE2 -0.17 0.06 -0.06 -0.04 6.85 6.63 1jqiB1 SER 475 H -0.10 0.55 -0.22 -0.55 8.46 8.15 1jqiB1 SER 475 HA -0.31 0.03 0.36 -0.75 4.49 3.82 1jqiB1 SER 475 HB2 -0.02 0.04 0.09 -0.04 3.95 4.02 1jqiB1 SER 475 HB3 -0.09 0.08 0.17 -0.04 3.93 4.05 1jqiB1 ILE 476 H -0.10 0.51 -0.13 -0.55 8.25 7.98 1jqiB1 ILE 476 HA 0.17 0.02 0.40 -0.75 4.18 4.01 1jqiB1 ILE 476 HB -0.05 0.05 0.15 -0.04 1.89 2.00 1jqiB1 ILE 476 HG12 0.10 -0.03 0.01 -0.04 1.49 1.54 1jqiB1 ILE 476 HG13 -0.41 0.10 0.08 -0.04 1.21 0.94 1jqiB1 ILE 476 HG23 0.09 0.01 -0.14 -0.04 0.93 0.84 1jqiB1 ILE 476 HD13 -0.37 -0.03 -0.08 -0.04 0.88 0.36 1jqiB1 ALA 477 H -0.05 0.70 -0.14 -0.55 8.40 8.36 1jqiB1 ALA 477 HA -0.00 0.00 0.39 -0.75 4.34 3.98 1jqiB1 ALA 477 HB3 -0.03 0.01 0.07 -0.04 1.41 1.41 1jqiB1 LEU 478 H -0.17 0.68 -0.14 -0.55 8.37 8.19 1jqiB1 LEU 478 HA -0.08 -0.02 0.39 -0.75 4.35 3.89 1jqiB1 LEU 478 HB2 -0.47 0.06 0.10 -0.04 1.64 1.29 1jqiB1 LEU 478 HB3 -0.32 0.07 0.09 -0.04 1.64 1.43 1jqiB1 LEU 478 HG -0.13 -0.05 -0.21 -0.04 1.64 1.22 1jqiB1 LEU 478 HD13 -0.04 -0.00 0.08 -0.04 0.93 0.92 1jqiB1 LEU 478 HD23 -0.35 -0.01 0.02 -0.04 0.89 0.51 1jqiB1 GLU 479 H -0.03 0.52 -0.25 -0.55 8.60 8.29 1jqiB1 GLU 479 HA -0.01 0.17 0.46 -0.75 4.29 4.16 1jqiB1 GLU 479 HB2 0.04 0.00 0.11 -0.04 2.09 2.21 1jqiB1 GLU 479 HB3 0.08 0.12 0.16 -0.04 1.99 2.32 1jqiB1 GLU 479 HG2 0.05 -0.00 -0.38 -0.04 2.34 1.96 1jqiB1 GLU 479 HG3 0.00 -0.07 -0.22 -0.04 2.34 2.01 1jqiB1 GLU 480 H 0.04 0.47 -0.09 -0.55 8.60 8.47 1jqiB1 GLU 480 HA 0.05 0.02 0.35 -0.75 4.29 3.95 1jqiB1 GLU 480 HB2 0.05 0.10 0.06 -0.04 2.09 2.26 1jqiB1 GLU 480 HB3 0.07 -0.04 -0.22 -0.04 1.99 1.76 1jqiB1 GLU 480 HG2 0.09 0.19 0.11 -0.04 2.34 2.68 1jqiB1 GLU 480 HG3 0.07 0.07 0.08 -0.04 2.34 2.52 1jqiB1 ILE 481 H 0.03 0.49 -0.23 -0.55 8.25 7.99 1jqiB1 ILE 481 HA 0.10 0.03 0.45 -0.75 4.18 4.00 1jqiB1 ILE 481 HB 0.02 0.08 0.11 -0.04 1.89 2.05 1jqiB1 ILE 481 HG12 0.02 0.26 0.06 -0.04 1.49 1.78 1jqiB1 ILE 481 HG13 0.00 -0.02 -0.06 -0.04 1.21 1.09 1jqiB1 ILE 481 HG23 0.07 -0.02 -0.24 -0.04 0.93 0.70 1jqiB1 ILE 481 HD13 0.12 -0.01 -0.03 -0.04 0.88 0.92 1jqiB1 SER 482 H 0.01 0.66 -0.10 -0.55 8.46 8.49 1jqiB1 SER 482 HA 0.03 0.08 0.24 -0.75 4.49 4.09 1jqiB1 SER 482 HB2 0.00 0.14 0.20 -0.04 3.95 4.25 1jqiB1 SER 482 HB3 0.02 -0.05 0.12 -0.04 3.93 3.97 1jqiB1 ARG 483 H 0.02 0.40 -0.50 -0.55 8.46 7.83 1jqiB1 ARG 483 HA -0.04 0.13 0.33 -0.75 4.34 4.01 1jqiB1 ARG 483 HB2 0.01 0.02 0.11 -0.04 1.90 2.00 1jqiB1 ARG 483 HB3 0.02 0.15 0.07 -0.04 1.80 2.01 1jqiB1 ARG 483 HG2 -0.00 -0.01 -0.08 -0.04 1.67 1.54 1jqiB1 ARG 483 HG3 -0.05 -0.04 0.10 -0.04 1.67 1.63 1jqiB1 ARG 483 HD2 0.00 -0.03 -0.13 -0.04 3.22 3.02 1jqiB1 ARG 483 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.13 1jqiB1 GLY 484 H 0.04 0.33 -0.33 -0.55 8.43 7.92 1jqiB1 GLY 484 HA2 0.05 0.07 0.50 -0.51 4.01 4.12 1jqiB1 GLY 484 HA3 0.04 -0.03 0.30 -0.51 4.01 3.81 1jqiB1 CYS 485 H 0.05 0.50 -0.07 -0.55 8.50 8.44 1jqiB1 CYS 485 HA 0.07 0.09 0.50 -0.75 4.58 4.48 1jqiB1 CYS 485 HB2 0.03 0.22 -0.09 -0.04 2.97 3.08 1jqiB1 CYS 485 HB3 0.04 -0.01 0.02 -0.04 2.97 2.98 1jqiB1 ALA 486 H 0.07 0.20 0.10 -0.55 8.40 8.23 1jqiB1 ALA 486 HA 0.05 0.16 0.50 -0.75 4.34 4.29 1jqiB1 ALA 486 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 1jqiB1 SER 487 H 0.04 0.10 -0.14 -0.55 8.46 7.91 1jqiB1 SER 487 HA 0.07 0.12 0.44 -0.75 4.49 4.36 1jqiB1 SER 487 HB2 0.02 0.03 0.01 -0.04 3.95 3.97 1jqiB1 SER 487 HB3 0.03 0.12 -0.24 -0.04 3.93 3.81 1jqiB1 THR 488 H 0.01 0.11 -0.20 -0.55 8.28 7.66 1jqiB1 THR 488 HA -0.03 0.07 0.29 -0.75 4.39 3.96 1jqiB1 THR 488 HB 0.03 0.15 -0.00 -0.04 4.32 4.46 1jqiB1 THR 488 HG23 0.04 0.01 -0.15 -0.04 1.22 1.08 1jqiB1 GLY 489 H 0.04 0.34 -0.48 -0.55 8.43 7.78 1jqiB1 GLY 489 HA2 0.03 0.04 0.34 -0.51 4.01 3.91 1jqiB1 GLY 489 HA3 0.03 0.10 0.25 -0.51 4.01 3.88 1jqiB1 VAL 490 H 0.07 0.44 -0.10 -0.55 8.24 8.10 1jqiB1 VAL 490 HA 0.06 0.03 0.52 -0.75 4.13 3.98 1jqiB1 VAL 490 HB 0.16 0.03 0.11 -0.04 2.12 2.39 1jqiB1 VAL 490 HG13 0.14 0.04 0.07 -0.04 0.97 1.18 1jqiB1 VAL 490 HG23 0.11 -0.02 -0.00 -0.04 0.95 1.00 1jqiB1 ILE 491 H 0.08 0.51 -0.19 -0.55 8.25 8.10 1jqiB1 ILE 491 HA 0.15 0.01 0.38 -0.75 4.18 3.96 1jqiB1 ILE 491 HB 0.05 0.14 0.09 -0.04 1.89 2.13 1jqiB1 ILE 491 HG12 0.26 -0.07 -0.01 -0.04 1.49 1.63 1jqiB1 ILE 491 HG13 0.11 0.11 -0.02 -0.04 1.21 1.37 1jqiB1 ILE 491 HG23 0.20 0.00 -0.14 -0.04 0.93 0.95 1jqiB1 ILE 491 HD13 -0.19 -0.01 -0.17 -0.04 0.88 0.47 1jqiB1 MET 492 H 0.07 0.43 -0.27 -0.55 8.47 8.15 1jqiB1 MET 492 HA 0.09 0.06 0.44 -0.75 4.52 4.36 1jqiB1 MET 492 HB2 0.05 0.01 0.04 -0.04 2.15 2.21 1jqiB1 MET 492 HB3 0.05 0.11 0.16 -0.04 2.03 2.32 1jqiB1 MET 492 HG2 0.14 -0.07 -0.25 -0.04 2.63 2.41 1jqiB1 MET 492 HG3 0.07 0.07 -0.05 -0.04 2.56 2.62 1jqiB1 MET 492 HE3 0.03 0.02 -0.06 -0.04 2.10 2.05 1jqiB1 SER 493 H 0.08 0.56 -0.05 -0.55 8.46 8.50 1jqiB1 SER 493 HA 0.26 -0.01 0.43 -0.75 4.49 4.42 1jqiB1 SER 493 HB2 0.03 0.12 0.10 -0.04 3.95 4.16 1jqiB1 SER 493 HB3 0.04 0.04 0.12 -0.04 3.93 4.09 1jqiB1 VAL 494 H 0.08 0.61 -0.21 -0.55 8.24 8.17 1jqiB1 VAL 494 HA 0.05 -0.09 0.41 -0.75 4.13 3.75 1jqiB1 VAL 494 HB 0.12 0.18 0.14 -0.04 2.12 2.52 1jqiB1 VAL 494 HG13 0.15 0.01 -0.14 -0.04 0.97 0.95 1jqiB1 VAL 494 HG23 0.07 0.02 0.06 -0.04 0.95 1.05 1jqiB1 ASN 495 H 0.12 0.43 -0.14 -0.55 8.53 8.40 1jqiB1 ASN 495 HA 0.19 -0.05 0.40 -0.75 4.76 4.54 1jqiB1 ASN 495 HB2 0.14 0.06 0.22 -0.04 2.88 3.25 1jqiB1 ASN 495 HB3 0.12 0.11 0.17 -0.04 2.79 3.15 1jqiB1 ASN 495 HD21 0.22 0.33 0.18 -0.04 7.03 7.72 1jqiB1 ASN 495 HD22 0.14 0.38 0.14 -0.04 7.74 8.36 1jqiB1 ASN 496 H 0.08 0.48 -0.18 -0.55 8.53 8.36 1jqiB1 ASN 496 HA -0.02 0.10 0.43 -0.75 4.76 4.51 1jqiB1 ASN 496 HB2 0.01 0.11 0.18 -0.04 2.88 3.13 1jqiB1 ASN 496 HB3 -0.60 -0.10 -0.06 -0.04 2.79 1.98 1jqiB1 ASN 496 HD21 0.07 0.40 0.13 -0.04 7.03 7.60 1jqiB1 ASN 496 HD22 0.15 0.29 0.02 -0.04 7.74 8.15 1jqiB1 SER 497 H 0.02 0.57 0.09 -0.55 8.46 8.59 1jqiB1 SER 497 HA 0.03 0.08 0.59 -0.75 4.49 4.44 1jqiB1 SER 497 HB2 0.05 0.05 0.10 -0.04 3.95 4.11 1jqiB1 SER 497 HB3 0.09 -0.05 -0.19 -0.04 3.93 3.73 1jqiB1 LEU 498 H 0.01 0.30 0.09 -0.55 8.37 8.22 1jqiB1 LEU 498 HA -0.17 0.10 0.61 -0.75 4.35 4.13 1jqiB1 LEU 498 HB2 -0.01 0.08 0.17 -0.04 1.64 1.84 1jqiB1 LEU 498 HB3 0.04 -0.03 -0.07 -0.04 1.64 1.53 1jqiB1 LEU 498 HG -1.38 -0.02 0.01 -0.04 1.64 0.20 1jqiB1 LEU 498 HD13 -0.30 0.01 -0.14 -0.04 0.93 0.45 1jqiB1 LEU 498 HD23 -0.12 -0.01 0.02 -0.04 0.89 0.74 1jqiB1 TYR 499 H 0.18 0.37 -0.16 -0.55 8.29 8.12 1jqiB1 TYR 499 HA 0.10 0.17 0.84 -0.75 4.56 4.92 1jqiB1 TYR 499 HB2 0.08 -0.09 -0.21 -0.04 3.06 2.81 1jqiB1 TYR 499 HB3 0.05 0.15 0.18 -0.04 2.98 3.32 1jqiB1 TYR 499 HD2 -0.01 0.06 -0.06 -0.04 7.15 7.09 1jqiB1 TYR 499 HE2 -0.36 0.09 -0.14 -0.04 6.85 6.40 1jqiB1 LEU 500 H 0.13 0.60 0.12 -0.55 8.37 8.68 1jqiB1 LEU 500 HA -0.23 0.05 0.43 -0.75 4.35 3.84 1jqiB1 LEU 500 HB2 0.02 0.15 0.18 -0.04 1.64 1.96 1jqiB1 LEU 500 HB3 0.01 -0.11 0.02 -0.04 1.64 1.52 1jqiB1 LEU 500 HG 0.26 0.17 0.16 -0.04 1.64 2.19 1jqiB1 LEU 500 HD13 0.10 -0.00 0.04 -0.04 0.93 1.03 1jqiB1 LEU 500 HD23 0.19 -0.01 -0.01 -0.04 0.89 1.02 1jqiB1 GLY 501 H -0.00 0.24 -0.28 -0.55 8.43 7.84 1jqiB1 GLY 501 HA2 -0.03 -0.04 0.31 -0.51 4.01 3.74 1jqiB1 GLY 501 HA3 -0.00 0.20 0.32 -0.51 4.01 4.02 1jqiB1 PRO 502 HA 0.18 0.01 0.42 -0.51 4.44 4.55 1jqiB1 PRO 502 HB2 0.10 -0.02 -0.12 -0.04 2.28 2.21 1jqiB1 PRO 502 HB3 0.23 -0.00 0.02 -0.04 2.02 2.22 1jqiB1 PRO 502 HG2 -0.05 0.19 -0.07 -0.04 2.03 2.06 1jqiB1 PRO 502 HG3 0.20 0.20 0.02 -0.04 2.03 2.41 1jqiB1 PRO 502 HD2 0.01 -0.08 -0.75 -0.04 3.68 2.81 1jqiB1 PRO 502 HD3 0.06 0.16 0.01 -0.04 3.65 3.83 1jqiB1 ILE 503 H -0.14 0.42 -0.34 -0.55 8.25 7.64 1jqiB1 ILE 503 HA -0.09 -0.03 0.32 -0.75 4.18 3.62 1jqiB1 ILE 503 HB -0.20 0.13 0.00 -0.04 1.89 1.78 1jqiB1 ILE 503 HG12 -0.34 -0.10 -0.10 -0.04 1.49 0.92 1jqiB1 ILE 503 HG13 -0.36 0.10 -0.00 -0.04 1.21 0.91 1jqiB1 ILE 503 HG23 -0.05 -0.03 -0.26 -0.04 0.93 0.55 1jqiB1 ILE 503 HD13 -0.80 -0.02 -0.17 -0.04 0.88 -0.15 1jqiB1 LEU 504 H -0.08 0.64 -0.20 -0.55 8.37 8.19 1jqiB1 LEU 504 HA -0.05 0.01 0.41 -0.75 4.35 3.97 1jqiB1 LEU 504 HB2 -0.05 0.01 0.03 -0.04 1.64 1.59 1jqiB1 LEU 504 HB3 -0.07 0.12 0.07 -0.04 1.64 1.72 1jqiB1 LEU 504 HG -0.07 0.00 -0.15 -0.04 1.64 1.38 1jqiB1 LEU 504 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 1jqiB1 LEU 504 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.69 1jqiB1 LYS 505 H -0.14 0.34 -0.24 -0.55 8.42 7.82 1jqiB1 LYS 505 HA -0.27 0.11 0.61 -0.75 4.32 4.01 1jqiB1 LYS 505 HB2 -0.29 0.06 0.06 -0.04 1.87 1.65 1jqiB1 LYS 505 HB3 -0.72 -0.00 0.06 -0.04 1.79 1.09 1jqiB1 LYS 505 HG2 -1.12 -0.03 -0.10 -0.04 1.46 0.17 1jqiB1 LYS 505 HG3 -0.39 -0.01 0.03 -0.04 1.46 1.06 1jqiB1 LYS 505 HD2 -0.22 0.01 -0.06 -0.04 1.69 1.39 1jqiB1 LYS 505 HD3 -0.44 -0.04 -0.09 -0.04 1.68 1.08 1jqiB1 LYS 505 HE2 -0.15 0.02 -0.02 -0.04 2.99 2.80 1jqiB1 LYS 505 HE3 -0.06 -0.04 -0.04 -0.04 2.99 2.81 1jqiB1 PHE 506 H -0.04 0.55 -0.01 -0.55 8.34 8.29 1jqiB1 PHE 506 HA -0.04 0.20 0.94 -0.75 4.62 4.97 1jqiB1 PHE 506 HB2 -0.08 0.07 -0.07 -0.04 3.15 3.02 1jqiB1 PHE 506 HB3 -0.07 -0.13 0.04 -0.04 3.06 2.86 1jqiB1 PHE 506 HD2 -0.04 0.07 -0.01 -0.04 7.28 7.27 1jqiB1 PHE 506 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.26 1jqiB1 PHE 506 HZ -0.02 -0.03 -0.08 -0.04 7.32 7.14 1jqiB1 GLY 507 H -0.01 0.36 -0.13 -0.55 8.43 8.11 1jqiB1 GLY 507 HA2 -0.01 -0.06 0.51 -0.51 4.01 3.93 1jqiB1 GLY 507 HA3 -0.02 0.15 0.34 -0.51 4.01 3.97 1jqiB1 SER 508 H 0.01 0.06 0.20 -0.55 8.46 8.19 1jqiB1 SER 508 HA 0.02 0.20 0.56 -0.75 4.49 4.51 1jqiB1 SER 508 HB2 0.03 -0.03 0.18 -0.04 3.95 4.09 1jqiB1 SER 508 HB3 0.03 0.15 0.17 -0.04 3.93 4.23 1jqiB1 SER 509 H 0.02 0.18 0.16 -0.55 8.46 8.28 1jqiB1 SER 509 HA 0.02 0.16 0.35 -0.75 4.49 4.26 1jqiB1 SER 509 HB2 0.02 0.06 0.15 -0.04 3.95 4.13 1jqiB1 SER 509 HB3 0.03 -0.06 0.13 -0.04 3.93 3.98 1jqiB1 GLN 510 H 0.05 0.06 -0.18 -0.55 8.47 7.85 1jqiB1 GLN 510 HA 0.06 0.12 0.45 -0.75 4.36 4.23 1jqiB1 GLN 510 HB2 0.05 0.01 0.08 -0.04 2.15 2.24 1jqiB1 GLN 510 HB3 0.08 -0.01 0.05 -0.04 2.02 2.10 1jqiB1 GLN 510 HG2 0.07 0.02 -0.02 -0.04 2.40 2.43 1jqiB1 GLN 510 HG3 0.10 0.03 -0.18 -0.04 2.39 2.30 1jqiB1 GLN 510 HE21 0.03 0.03 0.00 -0.04 6.97 6.99 1jqiB1 GLN 510 HE22 0.04 -0.02 0.01 -0.04 7.69 7.67 1jqiB1 GLN 511 H 0.10 0.05 -0.22 -0.55 8.47 7.85 1jqiB1 GLN 511 HA 0.41 0.07 0.40 -0.75 4.36 4.48 1jqiB1 GLN 511 HB2 0.06 -0.01 0.15 -0.04 2.15 2.30 1jqiB1 GLN 511 HB3 0.06 0.06 0.02 -0.04 2.02 2.11 1jqiB1 GLN 511 HG2 0.15 0.09 0.04 -0.04 2.40 2.65 1jqiB1 GLN 511 HG3 0.09 -0.14 0.09 -0.04 2.39 2.39 1jqiB1 GLN 511 HE21 -0.11 0.40 -0.18 -0.04 6.97 7.04 1jqiB1 GLN 511 HE22 -0.04 0.17 0.05 -0.04 7.69 7.83 1jqiB1 LYS 512 H 0.08 0.52 -0.32 -0.55 8.42 8.14 1jqiB1 LYS 512 HA 0.09 0.03 0.31 -0.75 4.32 4.00 1jqiB1 LYS 512 HB2 0.04 0.10 0.06 -0.04 1.87 2.02 1jqiB1 LYS 512 HB3 0.04 -0.04 -0.06 -0.04 1.79 1.68 1jqiB1 LYS 512 HG2 0.00 -0.05 -0.08 -0.04 1.46 1.30 1jqiB1 LYS 512 HG3 0.01 -0.00 -0.16 -0.04 1.46 1.28 1jqiB1 LYS 512 HD2 -0.01 0.21 -0.14 -0.04 1.69 1.71 1jqiB1 LYS 512 HD3 0.01 -0.03 -0.42 -0.04 1.68 1.20 1jqiB1 LYS 512 HE2 0.00 -0.09 -0.05 -0.04 2.99 2.81 1jqiB1 LYS 512 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 1jqiB1 GLN 513 H 0.08 0.33 -0.22 -0.55 8.47 8.11 1jqiB1 GLN 513 HA 0.05 0.04 0.46 -0.75 4.36 4.16 1jqiB1 GLN 513 HB2 0.04 0.06 0.15 -0.04 2.15 2.36 1jqiB1 GLN 513 HB3 0.02 -0.02 0.03 -0.04 2.02 2.01 1jqiB1 GLN 513 HG2 0.03 -0.01 0.02 -0.04 2.40 2.40 1jqiB1 GLN 513 HG3 0.04 0.21 0.11 -0.04 2.39 2.71 1jqiB1 GLN 513 HE21 0.02 -0.05 -0.04 -0.04 6.97 6.85 1jqiB1 GLN 513 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 1jqiB1 GLN 514 H 0.08 0.46 -0.09 -0.55 8.47 8.38 1jqiB1 GLN 514 HA -0.10 0.06 0.47 -0.75 4.36 4.04 1jqiB1 GLN 514 HB2 0.03 0.03 0.12 -0.04 2.15 2.29 1jqiB1 GLN 514 HB3 -0.67 -0.00 -0.09 -0.04 2.02 1.22 1jqiB1 GLN 514 HG2 -0.11 -0.01 0.00 -0.04 2.40 2.24 1jqiB1 GLN 514 HG3 0.00 0.02 0.02 -0.04 2.39 2.40 1jqiB1 GLN 514 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.89 1jqiB1 GLN 514 HE22 -0.08 0.01 -0.02 -0.04 7.69 7.56 1jqiB1 TRP 515 H 0.30 0.65 -0.04 -0.55 7.97 8.33 1jqiB1 TRP 515 HA 0.15 0.22 0.88 -0.75 4.62 5.12 1jqiB1 TRP 515 HB2 -0.09 0.05 -0.04 -0.04 3.23 3.11 1jqiB1 TRP 515 HB3 -0.10 -0.04 -0.00 -0.04 3.23 3.04 1jqiB1 TRP 515 HD1 0.01 0.11 0.13 -0.04 7.22 7.42 1jqiB1 TRP 515 HE1 0.03 -0.04 -0.07 -0.04 10.20 10.08 1jqiB1 TRP 515 HE3 0.03 0.00 -0.10 -0.04 7.59 7.49 1jqiB1 TRP 515 HZ2 0.05 -0.03 -0.08 -0.04 7.44 7.34 1jqiB1 TRP 515 HZ3 0.09 0.01 -0.25 -0.04 7.13 6.94 1jqiB1 TRP 515 HH2 0.07 0.02 -0.18 -0.04 7.19 7.06 1jqiB1 ILE 516 H 0.18 0.35 -0.14 -0.55 8.25 8.09 1jqiB1 ILE 516 HA 0.19 0.15 0.85 -0.75 4.18 4.62 1jqiB1 ILE 516 HB 0.09 0.35 0.23 -0.04 1.89 2.51 1jqiB1 ILE 516 HG12 -0.01 -0.00 -0.09 -0.04 1.49 1.34 1jqiB1 ILE 516 HG13 0.05 -0.06 -0.15 -0.04 1.21 1.00 1jqiB1 ILE 516 HG23 0.08 -0.00 -0.18 -0.04 0.93 0.78 1jqiB1 ILE 516 HD13 -0.00 -0.03 -0.15 -0.04 0.88 0.66 1jqiB1 THR 517 H 0.12 0.26 0.08 -0.55 8.28 8.20 1jqiB1 THR 517 HA 0.09 0.21 0.33 -0.75 4.39 4.27 1jqiB1 THR 517 HB 0.06 0.15 0.12 -0.04 4.32 4.61 1jqiB1 THR 517 HG23 0.03 -0.02 -0.11 -0.04 1.22 1.08 1jqiB1 PRO 518 HA -0.03 0.02 0.44 -0.51 4.44 4.37 1jqiB1 PRO 518 HB2 -0.07 0.06 -0.11 -0.04 2.28 2.11 1jqiB1 PRO 518 HB3 -0.12 -0.04 0.07 -0.04 2.02 1.90 1jqiB1 PRO 518 HG2 0.02 0.22 0.04 -0.04 2.03 2.27 1jqiB1 PRO 518 HG3 0.00 -0.05 0.01 -0.04 2.03 1.95 1jqiB1 PRO 518 HD2 0.32 0.09 -0.55 -0.04 3.68 3.50 1jqiB1 PRO 518 HD3 0.10 0.21 -0.03 -0.04 3.65 3.89 1jqiB1 PHE 519 H 0.38 0.57 -0.74 -0.55 8.34 8.00 1jqiB1 PHE 519 HA 0.05 0.14 0.89 -0.75 4.62 4.94 1jqiB1 PHE 519 HB2 0.26 0.20 0.01 -0.04 3.15 3.58 1jqiB1 PHE 519 HB3 0.13 -0.11 0.11 -0.04 3.06 3.15 1jqiB1 PHE 519 HD2 0.00 -0.10 -0.48 -0.04 7.28 6.65 1jqiB1 PHE 519 HE2 -0.05 -0.01 -0.20 -0.04 7.38 7.07 1jqiB1 PHE 519 HZ 0.07 0.08 -0.26 -0.04 7.32 7.17 1jqiB1 THR 520 H 0.10 0.30 -0.11 -0.55 8.28 8.01 1jqiB1 THR 520 HA 0.11 0.21 0.90 -0.75 4.39 4.85 1jqiB1 THR 520 HB 0.05 0.02 0.03 -0.04 4.32 4.38 1jqiB1 THR 520 HG23 0.10 0.05 -0.23 -0.04 1.22 1.11 1jqiB1 ASN 521 H 0.02 0.06 -0.03 -0.55 8.53 8.03 1jqiB1 ASN 521 HA 0.01 0.40 0.85 -0.75 4.76 5.27 1jqiB1 ASN 521 HB2 0.00 0.02 0.07 -0.04 2.88 2.94 1jqiB1 ASN 521 HB3 0.00 0.07 -0.02 -0.04 2.79 2.81 1jqiB1 ASN 521 HD21 -0.02 -0.01 -0.05 -0.04 7.03 6.91 1jqiB1 ASN 521 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.69 1jqiB1 GLY 522 H 0.03 0.20 -0.23 -0.55 8.43 7.88 1jqiB1 GLY 522 HA2 0.05 0.05 0.15 -0.51 4.01 3.75 1jqiB1 GLY 522 HA3 0.03 0.17 0.62 -0.51 4.01 4.32 1jqiB1 ASP 523 H -0.03 0.02 -0.24 -0.55 8.40 7.60 1jqiB1 ASP 523 HA -0.01 0.09 0.55 -0.75 4.63 4.50 1jqiB1 ASP 523 HB2 -0.09 0.01 0.09 -0.04 2.71 2.68 1jqiB1 ASP 523 HB3 -0.08 0.02 -0.01 -0.04 2.70 2.60 1jqiB1 LYS 524 H -0.13 0.06 0.02 -0.55 8.42 7.82 1jqiB1 LYS 524 HA -0.12 0.23 0.86 -0.75 4.32 4.54 1jqiB1 LYS 524 HB2 -0.98 0.12 -0.01 -0.04 1.87 0.96 1jqiB1 LYS 524 HB3 -0.60 -0.01 0.03 -0.04 1.79 1.17 1jqiB1 LYS 524 HG2 -0.21 0.11 -0.17 -0.04 1.46 1.14 1jqiB1 LYS 524 HG3 -0.28 -0.12 -0.26 -0.04 1.46 0.76 1jqiB1 LYS 524 HD2 -0.67 0.04 -0.07 -0.04 1.69 0.94 1jqiB1 LYS 524 HD3 -0.34 0.03 -0.02 -0.04 1.68 1.30 1jqiB1 LYS 524 HE2 -0.16 -0.01 -0.01 -0.04 2.99 2.77 1jqiB1 LYS 524 HE3 -0.15 -0.00 -0.03 -0.04 2.99 2.78 1jqiB1 ILE 525 H 0.03 0.28 0.21 -0.55 8.25 8.22 1jqiB1 ILE 525 HA 0.22 0.23 0.83 -0.75 4.18 4.72 1jqiB1 ILE 525 HB 0.13 0.00 0.11 -0.04 1.89 2.09 1jqiB1 ILE 525 HG12 0.06 0.08 -0.09 -0.04 1.49 1.50 1jqiB1 ILE 525 HG13 0.07 -0.02 -0.32 -0.04 1.21 0.90 1jqiB1 ILE 525 HG23 0.14 0.00 -0.27 -0.04 0.93 0.75 1jqiB1 ILE 525 HD13 0.19 -0.02 -0.12 -0.04 0.88 0.88 1jqiB1 GLY 526 H -0.02 0.13 0.17 -0.55 8.43 8.16 1jqiB1 GLY 526 HA2 -0.21 0.20 1.03 -0.51 4.01 4.52 1jqiB1 GLY 526 HA3 -1.00 0.04 0.30 -0.51 4.01 2.84 1jqiB1 CYS 527 H 0.02 0.40 0.30 -0.55 8.50 8.67 1jqiB1 CYS 527 HA 0.17 0.13 0.68 -0.75 4.58 4.80 1jqiB1 CYS 527 HB2 0.15 -0.02 0.01 -0.04 2.97 3.08 1jqiB1 CYS 527 HB3 0.11 0.06 -0.24 -0.04 2.97 2.86 1jqiB1 PHE 528 H 0.30 0.21 0.14 -0.55 8.34 8.44 1jqiB1 PHE 528 HA 0.16 0.20 0.91 -0.75 4.62 5.13 1jqiB1 PHE 528 HB2 0.13 0.04 -0.13 -0.04 3.15 3.15 1jqiB1 PHE 528 HB3 0.11 -0.08 0.18 -0.04 3.06 3.23 1jqiB1 PHE 528 HD2 0.13 0.10 0.02 -0.04 7.28 7.49 1jqiB1 PHE 528 HE2 0.11 -0.02 -0.02 -0.04 7.38 7.42 1jqiB1 PHE 528 HZ -0.22 -0.01 0.01 -0.04 7.32 7.07 1jqiB1 ALA 529 H -0.12 0.70 0.19 -0.55 8.40 8.62 1jqiB1 ALA 529 HA 0.09 0.14 1.05 -0.75 4.34 4.87 1jqiB1 ALA 529 HB3 0.09 0.00 -0.03 -0.04 1.41 1.43 1jqiB1 LEU 530 H 0.03 0.10 0.12 -0.55 8.37 8.07 1jqiB1 LEU 530 HA 0.04 0.20 1.01 -0.75 4.35 4.84 1jqiB1 LEU 530 HB2 -0.46 0.02 -0.03 -0.04 1.64 1.12 1jqiB1 LEU 530 HB3 0.05 -0.07 0.14 -0.04 1.64 1.72 1jqiB1 LEU 530 HG -0.05 0.02 -0.19 -0.04 1.64 1.38 1jqiB1 LEU 530 HD13 -0.50 0.01 0.02 -0.04 0.93 0.42 1jqiB1 LEU 530 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.69 1jqiB1 SER 531 H 0.14 -0.01 0.21 -0.55 8.46 8.25 1jqiB1 SER 531 HA 0.13 0.15 0.53 -0.75 4.49 4.54 1jqiB1 SER 531 HB2 0.34 0.19 0.12 -0.04 3.95 4.55 1jqiB1 SER 531 HB3 0.34 0.06 0.14 -0.04 3.93 4.42 1jqiB1 GLU 532 H 0.16 0.74 0.41 -0.55 8.60 9.37 1jqiB1 GLU 532 HA 0.07 0.07 0.86 -0.75 4.29 4.54 1jqiB1 GLU 532 HB2 0.08 -0.10 0.12 -0.04 2.09 2.14 1jqiB1 GLU 532 HB3 0.06 0.05 0.27 -0.04 1.99 2.33 1jqiB1 GLU 532 HG2 0.08 0.17 0.05 -0.04 2.34 2.59 1jqiB1 GLU 532 HG3 0.08 0.12 -0.18 -0.04 2.34 2.32 1jqiB1 PRO 533 HA 0.02 0.06 0.39 -0.51 4.44 4.40 1jqiB1 PRO 533 HB2 0.01 0.02 0.06 -0.04 2.28 2.32 1jqiB1 PRO 533 HB3 -0.04 0.05 0.06 -0.04 2.02 2.05 1jqiB1 PRO 533 HG2 -0.04 0.07 0.02 -0.04 2.03 2.03 1jqiB1 PRO 533 HG3 -0.13 0.00 -0.02 -0.04 2.03 1.84 1jqiB1 PRO 533 HD2 0.02 0.14 0.20 -0.04 3.68 4.00 1jqiB1 PRO 533 HD3 -0.01 0.15 -0.06 -0.04 3.65 3.68 1jqiB1 GLY 534 H 0.06 0.09 -0.19 -0.55 8.43 7.84 1jqiB1 GLY 534 HA2 0.07 0.14 0.54 -0.51 4.01 4.25 1jqiB1 GLY 534 HA3 0.05 0.02 0.28 -0.51 4.01 3.86 1jqiB1 ASN 535 H 0.11 0.33 -0.33 -0.55 8.53 8.09 1jqiB1 ASN 535 HA 0.09 0.00 0.57 -0.75 4.76 4.67 1jqiB1 ASN 535 HB2 0.07 0.09 -0.06 -0.04 2.88 2.93 1jqiB1 ASN 535 HB3 0.06 0.13 -0.21 -0.04 2.79 2.73 1jqiB1 ASN 535 HD21 0.07 0.01 -0.27 -0.04 7.03 6.79 1jqiB1 ASN 535 HD22 0.07 0.34 -0.18 -0.04 7.74 7.93 1jqiB1 GLY 536 H 0.08 -0.04 0.06 -0.55 8.43 7.98 1jqiB1 GLY 536 HA2 0.12 0.19 0.83 -0.51 4.01 4.64 1jqiB1 GLY 536 HA3 0.08 0.05 0.29 -0.51 4.01 3.92 1jqiB1 SER 537 H 0.04 0.13 0.15 -0.55 8.46 8.23 1jqiB1 SER 537 HA 0.03 0.09 0.46 -0.75 4.49 4.31 1jqiB1 SER 537 HB2 0.03 -0.00 0.13 -0.04 3.95 4.07 1jqiB1 SER 537 HB3 0.03 0.04 0.05 -0.04 3.93 4.01 1jqiB1 ASP 538 H 0.05 0.00 -0.16 -0.55 8.40 7.74 1jqiB1 ASP 538 HA 0.06 0.12 0.54 -0.75 4.63 4.60 1jqiB1 ASP 538 HB2 0.04 0.02 0.09 -0.04 2.71 2.82 1jqiB1 ASP 538 HB3 0.05 0.02 0.16 -0.04 2.70 2.89 1jqiB1 ALA 539 H 0.10 0.44 -0.05 -0.55 8.40 8.35 1jqiB1 ALA 539 HA 0.08 0.13 0.18 -0.75 4.34 3.97 1jqiB1 ALA 539 HB3 0.07 0.03 0.02 -0.04 1.41 1.48 1jqiB1 GLY 540 H 0.15 0.06 -0.26 -0.55 8.43 7.84 1jqiB1 GLY 540 HA2 0.12 0.14 0.42 -0.51 4.01 4.18 1jqiB1 GLY 540 HA3 -0.09 -0.02 0.27 -0.51 4.01 3.66 1jqiB1 ALA 541 H 0.05 0.32 -0.54 -0.55 8.40 7.68 1jqiB1 ALA 541 HA 0.01 0.17 0.58 -0.75 4.34 4.35 1jqiB1 ALA 541 HB3 0.03 0.01 0.03 -0.04 1.41 1.43 1jqiB1 ALA 542 H 0.05 0.15 -0.59 -0.55 8.40 7.46 1jqiB1 ALA 542 HA 0.05 -0.04 0.38 -0.75 4.34 3.97 1jqiB1 ALA 542 HB3 0.06 0.03 0.04 -0.04 1.41 1.49 1jqiB1 SER 543 H 0.04 0.05 0.26 -0.55 8.46 8.26 1jqiB1 SER 543 HA 0.02 0.19 0.80 -0.75 4.49 4.75 1jqiB1 SER 543 HB2 0.03 -0.06 0.16 -0.04 3.95 4.03 1jqiB1 SER 543 HB3 0.02 -0.02 0.12 -0.04 3.93 4.01 1jqiB1 THR 544 H 0.02 0.00 0.12 -0.55 8.28 7.87 1jqiB1 THR 544 HA 0.00 0.15 0.73 -0.75 4.39 4.52 1jqiB1 THR 544 HB -0.02 0.08 0.12 -0.04 4.32 4.46 1jqiB1 THR 544 HG23 -0.15 0.01 -0.33 -0.04 1.22 0.71 1jqiB1 THR 545 H -0.03 0.66 0.48 -0.55 8.28 8.84 1jqiB1 THR 545 HA -0.02 0.29 1.14 -0.75 4.39 5.05 1jqiB1 THR 545 HB 0.01 0.01 0.05 -0.04 4.32 4.35 1jqiB1 THR 545 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 1jqiB1 ALA 546 H 0.01 0.60 0.21 -0.55 8.40 8.67 1jqiB1 ALA 546 HA -0.11 0.36 0.83 -0.75 4.34 4.66 1jqiB1 ALA 546 HB3 -0.33 -0.02 -0.21 -0.04 1.41 0.81 1jqiB1 ARG 547 H 0.06 0.50 0.28 -0.55 8.46 8.75 1jqiB1 ARG 547 HA 0.15 0.20 1.05 -0.75 4.34 4.98 1jqiB1 ARG 547 HB2 0.01 0.03 0.03 -0.04 1.90 1.93 1jqiB1 ARG 547 HB3 0.03 0.01 -0.04 -0.04 1.80 1.76 1jqiB1 ARG 547 HG2 0.01 0.08 0.06 -0.04 1.67 1.77 1jqiB1 ARG 547 HG3 -0.01 -0.05 -0.08 -0.04 1.67 1.49 1jqiB1 ARG 547 HD2 -0.01 0.02 -0.09 -0.04 3.22 3.10 1jqiB1 ARG 547 HD3 -0.00 -0.00 -0.05 -0.04 3.22 3.12 1jqiB1 GLU 548 H -0.06 0.17 0.16 -0.55 8.60 8.33 1jqiB1 GLU 548 HA -0.67 0.20 0.76 -0.75 4.29 3.83 1jqiB1 GLU 548 HB2 -1.58 0.02 0.07 -0.04 2.09 0.57 1jqiB1 GLU 548 HB3 -0.39 -0.02 0.22 -0.04 1.99 1.76 1jqiB1 GLU 548 HG2 -0.40 -0.17 -0.06 -0.04 2.34 1.67 1jqiB1 GLU 548 HG3 -0.81 0.15 -0.06 -0.04 2.34 1.58 1jqiB1 GLU 549 H -0.27 0.89 0.28 -0.55 8.60 8.95 1jqiB1 GLU 549 HA -0.12 0.13 0.74 -0.75 4.29 4.29 1jqiB1 GLU 549 HB2 -0.10 0.00 0.08 -0.04 2.09 2.04 1jqiB1 GLU 549 HB3 -0.07 -0.04 0.14 -0.04 1.99 1.98 1jqiB1 GLU 549 HG2 -0.07 0.05 -0.24 -0.04 2.34 2.04 1jqiB1 GLU 549 HG3 -0.04 0.00 -0.12 -0.04 2.34 2.14 1jqiB1 GLY 550 H -0.22 0.24 -0.38 -0.55 8.43 7.52 1jqiB1 GLY 550 HA2 -0.14 0.04 0.32 -0.51 4.01 3.73 1jqiB1 GLY 550 HA3 -0.11 0.07 0.55 -0.51 4.01 4.01 1jqiB1 ASP 551 H -0.08 0.24 0.24 -0.55 8.40 8.25 1jqiB1 ASP 551 HA -0.08 0.11 0.60 -0.75 4.63 4.51 1jqiB1 ASP 551 HB2 -0.01 -0.04 0.21 -0.04 2.71 2.83 1jqiB1 ASP 551 HB3 -0.03 -0.01 0.13 -0.04 2.70 2.75 1jqiB1 SER 552 H -0.18 0.17 -0.74 -0.55 8.46 7.16 1jqiB1 SER 552 HA -0.01 0.17 0.73 -0.75 4.49 4.62 1jqiB1 SER 552 HB2 -0.05 -0.03 -0.12 -0.04 3.95 3.71 1jqiB1 SER 552 HB3 0.01 0.13 -0.06 -0.04 3.93 3.97 1jqiB1 TRP 553 H 0.20 0.68 0.22 -0.55 7.97 8.52 1jqiB1 TRP 553 HA -0.07 0.15 0.80 -0.75 4.62 4.76 1jqiB1 TRP 553 HB2 -0.17 0.05 -0.03 -0.04 3.23 3.04 1jqiB1 TRP 553 HB3 -0.35 -0.03 -0.14 -0.04 3.23 2.67 1jqiB1 TRP 553 HD1 0.07 0.16 -0.19 -0.04 7.22 7.23 1jqiB1 TRP 553 HE1 0.09 0.28 0.10 -0.04 10.20 10.64 1jqiB1 TRP 553 HE3 -0.04 -0.03 -0.45 -0.04 7.59 7.03 1jqiB1 TRP 553 HZ2 0.06 0.03 -0.03 -0.04 7.44 7.45 1jqiB1 TRP 553 HZ3 0.09 0.02 -0.10 -0.04 7.13 7.10 1jqiB1 TRP 553 HH2 0.06 -0.02 -0.03 -0.04 7.19 7.16 1jqiB1 VAL 554 H 0.08 0.42 0.23 -0.55 8.24 8.41 1jqiB1 VAL 554 HA 0.00 0.36 0.82 -0.75 4.13 4.56 1jqiB1 VAL 554 HB -0.00 -0.07 0.09 -0.04 2.12 2.10 1jqiB1 VAL 554 HG13 0.00 0.00 -0.27 -0.04 0.97 0.67 1jqiB1 VAL 554 HG23 -0.01 0.00 -0.25 -0.04 0.95 0.65 1jqiB1 LEU 555 H -0.05 0.74 0.20 -0.55 8.37 8.71 1jqiB1 LEU 555 HA -0.18 0.43 1.10 -0.75 4.35 4.94 1jqiB1 LEU 555 HB2 -0.26 0.05 0.03 -0.04 1.64 1.43 1jqiB1 LEU 555 HB3 -0.55 -0.04 -0.14 -0.04 1.64 0.87 1jqiB1 LEU 555 HG -0.57 0.02 -0.21 -0.04 1.64 0.84 1jqiB1 LEU 555 HD13 -0.55 0.02 -0.46 -0.04 0.93 -0.10 1jqiB1 LEU 555 HD23 -0.66 0.00 -0.24 -0.04 0.89 -0.04 1jqiB1 ASN 556 H -0.09 0.66 0.32 -0.55 8.53 8.88 1jqiB1 ASN 556 HA 0.07 0.24 0.78 -0.75 4.76 5.10 1jqiB1 ASN 556 HB2 -0.00 0.01 0.04 -0.04 2.88 2.89 1jqiB1 ASN 556 HB3 0.02 0.01 0.02 -0.04 2.79 2.80 1jqiB1 ASN 556 HD21 0.01 0.00 -0.07 -0.04 7.03 6.93 1jqiB1 ASN 556 HD22 -0.00 0.05 -0.23 -0.04 7.74 7.51 1jqiB1 GLY 557 H 0.11 0.70 0.41 -0.55 8.43 9.11 1jqiB1 GLY 557 HA2 0.05 0.03 0.37 -0.51 4.01 3.95 1jqiB1 GLY 557 HA3 0.05 0.08 0.86 -0.51 4.01 4.49 1jqiB1 THR 558 H 0.06 0.17 0.21 -0.55 8.28 8.17 1jqiB1 THR 558 HA 0.10 0.35 1.21 -0.75 4.39 5.29 1jqiB1 THR 558 HB 0.02 -0.08 0.15 -0.04 4.32 4.36 1jqiB1 THR 558 HG23 -0.02 -0.00 -0.18 -0.04 1.22 0.97 1jqiB1 LYS 559 H 0.11 0.65 0.38 -0.55 8.42 9.00 1jqiB1 LYS 559 HA 0.09 0.26 0.92 -0.75 4.32 4.83 1jqiB1 LYS 559 HB2 0.14 -0.12 0.09 -0.04 1.87 1.93 1jqiB1 LYS 559 HB3 0.13 0.09 -0.00 -0.04 1.79 1.96 1jqiB1 LYS 559 HG2 0.39 -0.02 -0.10 -0.04 1.46 1.68 1jqiB1 LYS 559 HG3 0.24 0.01 -0.08 -0.04 1.46 1.59 1jqiB1 LYS 559 HD2 0.10 -0.06 -0.32 -0.04 1.69 1.37 1jqiB1 LYS 559 HD3 0.03 -0.02 -0.16 -0.04 1.68 1.49 1jqiB1 LYS 559 HE2 0.08 0.16 -0.11 -0.04 2.99 3.08 1jqiB1 LYS 559 HE3 0.09 0.15 -0.27 -0.04 2.99 2.93 1jqiB1 ALA 560 H 0.09 0.67 0.03 -0.55 8.40 8.65 1jqiB1 ALA 560 HA -0.13 0.11 0.96 -0.75 4.34 4.52 1jqiB1 ALA 560 HB3 -0.36 0.00 -0.28 -0.04 1.41 0.73 1jqiB1 TRP 561 H -0.32 0.09 -0.11 -0.55 7.97 7.09 1jqiB1 TRP 561 HA 0.09 0.00 0.15 -0.75 4.62 4.11 1jqiB1 TRP 561 HB2 0.10 0.17 0.12 -0.04 3.23 3.58 1jqiB1 TRP 561 HB3 0.10 -0.02 0.12 -0.04 3.23 3.40 1jqiB1 TRP 561 HD1 0.07 0.05 -0.34 -0.04 7.22 6.96 1jqiB1 TRP 561 HE1 0.05 0.07 -0.15 -0.04 10.20 10.13 1jqiB1 TRP 561 HE3 0.06 0.01 -0.08 -0.04 7.59 7.54 1jqiB1 TRP 561 HZ2 0.03 0.03 -0.05 -0.04 7.44 7.41 1jqiB1 TRP 561 HZ3 0.03 0.04 -0.07 -0.04 7.13 7.09 1jqiB1 TRP 561 HH2 0.02 0.03 -0.04 -0.04 7.19 7.16 1jqiB1 ILE 562 H 0.16 0.45 -0.14 -0.55 8.25 8.17 1jqiB1 ILE 562 HA 0.23 0.18 0.78 -0.75 4.18 4.62 1jqiB1 ILE 562 HB 0.12 0.04 0.04 -0.04 1.89 2.04 1jqiB1 ILE 562 HG12 0.11 -0.06 -0.31 -0.04 1.49 1.18 1jqiB1 ILE 562 HG13 0.10 -0.02 -0.17 -0.04 1.21 1.08 1jqiB1 ILE 562 HG23 0.14 0.06 -0.25 -0.04 0.93 0.85 1jqiB1 ILE 562 HD13 0.17 0.05 -0.21 -0.04 0.88 0.85 1jqiB1 THR 563 H 0.22 0.20 0.27 -0.55 8.28 8.42 1jqiB1 THR 563 HA 0.20 0.41 0.71 -0.75 4.39 4.96 1jqiB1 THR 563 HB 0.17 -0.03 0.18 -0.04 4.32 4.60 1jqiB1 THR 563 HG23 0.18 0.01 -0.10 -0.04 1.22 1.26 1jqiB1 ASN 564 H 0.19 0.37 0.27 -0.55 8.53 8.82 1jqiB1 ASN 564 HA 0.17 -0.04 0.33 -0.75 4.76 4.46 1jqiB1 ASN 564 HB2 0.14 0.37 0.27 -0.04 2.88 3.62 1jqiB1 ASN 564 HB3 0.11 -0.00 0.04 -0.04 2.79 2.90 1jqiB1 ASN 564 HD21 0.17 0.06 0.12 -0.04 7.03 7.33 1jqiB1 ASN 564 HD22 0.14 0.32 0.07 -0.04 7.74 8.24 1jqiB1 SER 565 H 0.16 0.30 -0.59 -0.55 8.46 7.78 1jqiB1 SER 565 HA 0.04 0.09 0.13 -0.75 4.49 4.00 1jqiB1 SER 565 HB2 -0.01 0.03 -0.16 -0.04 3.95 3.76 1jqiB1 SER 565 HB3 0.10 0.03 -0.10 -0.04 3.93 3.93 1jqiB1 TRP 566 H 0.34 -0.02 -0.33 -0.55 7.97 7.41 1jqiB1 TRP 566 HA -0.03 0.20 0.54 -0.75 4.62 4.57 1jqiB1 TRP 566 HB2 -0.01 -0.10 -0.01 -0.04 3.23 3.07 1jqiB1 TRP 566 HB3 -0.04 0.06 0.06 -0.04 3.23 3.27 1jqiB1 TRP 566 HD1 0.01 -0.13 -0.21 -0.04 7.22 6.84 1jqiB1 TRP 566 HE1 -0.01 0.39 -0.11 -0.04 10.20 10.44 1jqiB1 TRP 566 HE3 -0.02 0.03 0.04 -0.04 7.59 7.60 1jqiB1 TRP 566 HZ2 -0.02 0.05 -0.16 -0.04 7.44 7.27 1jqiB1 TRP 566 HZ3 -0.01 0.00 0.01 -0.04 7.13 7.09 1jqiB1 TRP 566 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.10 1jqiB1 GLU 567 H 0.02 0.35 -0.42 -0.55 8.60 8.01 1jqiB1 GLU 567 HA -0.11 0.25 0.93 -0.75 4.29 4.60 1jqiB1 GLU 567 HB2 -0.36 -0.04 -0.04 -0.04 2.09 1.61 1jqiB1 GLU 567 HB3 -0.54 0.02 0.07 -0.04 1.99 1.49 1jqiB1 GLU 567 HG2 -1.53 -0.03 -0.07 -0.04 2.34 0.67 1jqiB1 GLU 567 HG3 -0.28 0.17 -0.30 -0.04 2.34 1.89 1jqiB1 ALA 568 H -0.01 0.20 -0.04 -0.55 8.40 8.00 1jqiB1 ALA 568 HA 0.02 0.13 0.55 -0.75 4.34 4.28 1jqiB1 ALA 568 HB3 0.03 -0.02 -0.07 -0.04 1.41 1.30 1jqiB1 SER 569 H 0.14 0.50 0.38 -0.55 8.46 8.93 1jqiB1 SER 569 HA 0.05 0.39 0.94 -0.75 4.49 5.12 1jqiB1 SER 569 HB2 0.06 -0.05 0.10 -0.04 3.95 4.02 1jqiB1 SER 569 HB3 0.06 -0.03 0.18 -0.04 3.93 4.11 1jqiB1 ALA 570 H 0.10 0.20 0.20 -0.55 8.40 8.36 1jqiB1 ALA 570 HA 0.25 0.22 0.59 -0.75 4.34 4.65 1jqiB1 ALA 570 HB3 0.20 0.02 -0.08 -0.04 1.41 1.51 1jqiB1 THR 571 H 0.14 0.60 0.30 -0.55 8.28 8.76 1jqiB1 THR 571 HA 0.12 0.15 0.82 -0.75 4.39 4.73 1jqiB1 THR 571 HB 0.08 0.03 -0.31 -0.04 4.32 4.08 1jqiB1 THR 571 HG23 0.13 0.03 -0.23 -0.04 1.22 1.11 1jqiB1 VAL 572 H 0.09 0.38 0.24 -0.55 8.24 8.41 1jqiB1 VAL 572 HA -0.22 0.34 1.01 -0.75 4.13 4.50 1jqiB1 VAL 572 HB 0.05 -0.05 0.28 -0.04 2.12 2.36 1jqiB1 VAL 572 HG13 -0.43 -0.01 -0.14 -0.04 0.97 0.35 1jqiB1 VAL 572 HG23 -0.06 0.02 -0.04 -0.04 0.95 0.83 1jqiB1 VAL 573 H -0.25 0.63 0.22 -0.55 8.24 8.28 1jqiB1 VAL 573 HA -0.17 0.26 1.04 -0.75 4.13 4.50 1jqiB1 VAL 573 HB -0.03 -0.03 -0.14 -0.04 2.12 1.87 1jqiB1 VAL 573 HG13 -0.24 0.02 -0.18 -0.04 0.97 0.53 1jqiB1 VAL 573 HG23 -0.23 0.02 -0.18 -0.04 0.95 0.51 1jqiB1 PHE 574 H 0.03 0.48 0.26 -0.55 8.34 8.56 1jqiB1 PHE 574 HA -0.10 0.27 1.01 -0.75 4.62 5.05 1jqiB1 PHE 574 HB2 -0.12 0.06 0.23 -0.04 3.15 3.28 1jqiB1 PHE 574 HB3 -0.08 -0.06 -0.05 -0.04 3.06 2.83 1jqiB1 PHE 574 HD2 -0.29 0.03 -0.24 -0.04 7.28 6.74 1jqiB1 PHE 574 HE2 -0.67 0.01 -0.13 -0.04 7.38 6.55 1jqiB1 PHE 574 HZ 0.03 0.04 -0.20 -0.04 7.32 7.15 1jqiB1 ALA 575 H 0.10 0.54 0.24 -0.55 8.40 8.73 1jqiB1 ALA 575 HA 0.02 0.20 0.82 -0.75 4.34 4.63 1jqiB1 ALA 575 HB3 -0.11 -0.01 -0.39 -0.04 1.41 0.86 1jqiB1 SER 576 H 0.02 0.72 0.23 -0.55 8.46 8.89 1jqiB1 SER 576 HA 0.04 0.19 0.75 -0.75 4.49 4.72 1jqiB1 SER 576 HB2 0.03 0.07 -0.06 -0.04 3.95 3.95 1jqiB1 SER 576 HB3 0.02 0.09 -0.00 -0.04 3.93 3.99 1jqiB1 THR 577 H 0.05 0.70 0.37 -0.55 8.28 8.85 1jqiB1 THR 577 HA 0.11 0.32 0.94 -0.75 4.39 5.01 1jqiB1 THR 577 HB 0.18 -0.03 0.18 -0.04 4.32 4.62 1jqiB1 THR 577 HG23 0.16 0.02 -0.04 -0.04 1.22 1.33 1jqiB1 ASP 578 H 0.04 0.14 -0.04 -0.55 8.40 7.98 1jqiB1 ASP 578 HA 0.03 0.13 0.55 -0.75 4.63 4.58 1jqiB1 ASP 578 HB2 0.03 0.18 -0.07 -0.04 2.71 2.82 1jqiB1 ASP 578 HB3 0.02 -0.03 0.16 -0.04 2.70 2.81 1jqiB1 ARG 579 H 0.02 0.25 0.02 -0.55 8.46 8.20 1jqiB1 ARG 579 HA 0.01 0.14 0.35 -0.75 4.34 4.08 1jqiB1 ARG 579 HB2 0.01 -0.02 0.06 -0.04 1.90 1.91 1jqiB1 ARG 579 HB3 0.01 0.05 0.07 -0.04 1.80 1.89 1jqiB1 ARG 579 HG2 0.01 0.15 0.02 -0.04 1.67 1.81 1jqiB1 ARG 579 HG3 0.02 -0.07 -0.01 -0.04 1.67 1.56 1jqiB1 ARG 579 HD2 0.01 0.15 0.01 -0.04 3.22 3.34 1jqiB1 ARG 579 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 1jqiB1 SER 580 H 0.00 0.05 -0.41 -0.55 8.46 7.56 1jqiB1 SER 580 HA -0.00 0.14 0.51 -0.75 4.49 4.38 1jqiB1 SER 580 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 1jqiB1 SER 580 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 1jqiB1 ARG 581 H -0.00 0.45 -0.15 -0.55 8.46 8.20 1jqiB1 ARG 581 HA -0.02 0.14 0.56 -0.75 4.34 4.26 1jqiB1 ARG 581 HB2 -0.01 0.13 0.06 -0.04 1.90 2.04 1jqiB1 ARG 581 HB3 -0.02 -0.06 0.01 -0.04 1.80 1.69 1jqiB1 ARG 581 HG2 -0.01 0.02 -0.02 -0.04 1.67 1.63 1jqiB1 ARG 581 HG3 -0.00 -0.09 -0.08 -0.04 1.67 1.46 1jqiB1 ARG 581 HD2 0.01 0.00 -0.01 -0.04 3.22 3.17 1jqiB1 ARG 581 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 1jqiB1 GLN 582 H -0.02 0.28 -0.64 -0.55 8.47 7.55 1jqiB1 GLN 582 HA -0.03 0.18 0.30 -0.75 4.36 4.06 1jqiB1 GLN 582 HB2 -0.07 0.09 -0.01 -0.04 2.15 2.11 1jqiB1 GLN 582 HB3 -0.08 -0.06 0.17 -0.04 2.02 2.01 1jqiB1 GLN 582 HG2 -0.04 -0.01 -0.01 -0.04 2.40 2.30 1jqiB1 GLN 582 HG3 -0.03 0.12 -0.11 -0.04 2.39 2.33 1jqiB1 GLN 582 HE21 -0.03 -0.06 -0.00 -0.04 6.97 6.84 1jqiB1 GLN 582 HE22 -0.02 0.43 0.05 -0.04 7.69 8.11 1jqiB1 ASN 583 H -0.15 0.13 0.20 -0.55 8.53 8.16 1jqiB1 ASN 583 HA -0.14 0.15 0.57 -0.75 4.76 4.59 1jqiB1 ASN 583 HB2 -1.13 -0.04 0.20 -0.04 2.88 1.87 1jqiB1 ASN 583 HB3 -0.43 -0.05 0.16 -0.04 2.79 2.44 1jqiB1 ASN 583 HD21 -0.37 0.03 -0.02 -0.04 7.03 6.63 1jqiB1 ASN 583 HD22 -1.29 -0.04 0.01 -0.04 7.74 6.38 1jqiB1 LYS 584 H -0.08 0.50 -0.47 -0.55 8.42 7.81 1jqiB1 LYS 584 HA -0.05 0.19 0.93 -0.75 4.32 4.64 1jqiB1 LYS 584 HB2 -0.05 0.15 0.10 -0.04 1.87 2.04 1jqiB1 LYS 584 HB3 -0.03 -0.00 0.18 -0.04 1.79 1.90 1jqiB1 LYS 584 HG2 -0.07 0.02 -0.02 -0.04 1.46 1.35 1jqiB1 LYS 584 HG3 -0.11 -0.09 -0.09 -0.04 1.46 1.13 1jqiB1 LYS 584 HD2 -0.05 0.03 0.03 -0.04 1.69 1.66 1jqiB1 LYS 584 HD3 -0.03 0.00 0.04 -0.04 1.68 1.65 1jqiB1 LYS 584 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.89 1jqiB1 LYS 584 HE3 -0.07 -0.03 -0.01 -0.04 2.99 2.83 1jqiB1 GLY 585 H -0.03 0.40 -0.28 -0.55 8.43 7.97 1jqiB1 GLY 585 HA2 0.00 0.22 0.83 -0.51 4.01 4.55 1jqiB1 GLY 585 HA3 0.01 0.02 0.31 -0.51 4.01 3.83 1jqiB1 ILE 586 H 0.01 0.16 -0.35 -0.55 8.25 7.52 1jqiB1 ILE 586 HA 0.04 0.25 0.69 -0.75 4.18 4.41 1jqiB1 ILE 586 HB 0.12 -0.16 -0.07 -0.04 1.89 1.74 1jqiB1 ILE 586 HG12 0.03 -0.05 -0.07 -0.04 1.49 1.36 1jqiB1 ILE 586 HG13 0.13 -0.00 -0.07 -0.04 1.21 1.23 1jqiB1 ILE 586 HG23 0.15 0.02 -0.30 -0.04 0.93 0.76 1jqiB1 ILE 586 HD13 0.05 0.03 -0.25 -0.04 0.88 0.68 1jqiB1 SER 587 H -0.00 0.80 0.34 -0.55 8.46 9.06 1jqiB1 SER 587 HA -0.24 -0.05 0.90 -0.75 4.49 4.34 1jqiB1 SER 587 HB2 -0.25 0.11 0.00 -0.04 3.95 3.77 1jqiB1 SER 587 HB3 -0.85 0.14 -0.00 -0.04 3.93 3.18 1jqiB1 ALA 588 H -0.60 0.26 0.16 -0.55 8.40 7.68 1jqiB1 ALA 588 HA -0.74 0.32 1.05 -0.75 4.34 4.21 1jqiB1 ALA 588 HB3 -0.56 0.04 -0.00 -0.04 1.41 0.84 1jqiB1 PHE 589 H -0.44 0.72 0.34 -0.55 8.34 8.41 1jqiB1 PHE 589 HA -0.44 0.26 1.02 -0.75 4.62 4.70 1jqiB1 PHE 589 HB2 -0.38 -0.06 -0.12 -0.04 3.15 2.55 1jqiB1 PHE 589 HB3 -0.35 0.09 -0.14 -0.04 3.06 2.62 1jqiB1 PHE 589 HD2 -0.57 0.07 -0.26 -0.04 7.28 6.47 1jqiB1 PHE 589 HE2 -1.65 0.02 -0.20 -0.04 7.38 5.51 1jqiB1 PHE 589 HZ -0.89 -0.02 -0.20 -0.04 7.32 6.17 1jqiB1 LEU 590 H -0.30 0.62 0.25 -0.55 8.37 8.39 1jqiB1 LEU 590 HA -0.42 0.23 0.95 -0.75 4.35 4.36 1jqiB1 LEU 590 HB2 -1.03 -0.01 0.17 -0.04 1.64 0.73 1jqiB1 LEU 590 HB3 -1.98 0.01 -0.01 -0.04 1.64 -0.38 1jqiB1 LEU 590 HG -0.58 -0.02 -0.14 -0.04 1.64 0.86 1jqiB1 LEU 590 HD13 -1.20 -0.01 -0.07 -0.04 0.93 -0.39 1jqiB1 LEU 590 HD23 -0.52 0.01 -0.10 -0.04 0.89 0.24 1jqiB1 VAL 591 H -0.10 0.64 0.29 -0.55 8.24 8.53 1jqiB1 VAL 591 HA 0.11 0.22 0.92 -0.75 4.13 4.62 1jqiB1 VAL 591 HB 0.14 -0.09 -0.06 -0.04 2.12 2.07 1jqiB1 VAL 591 HG13 0.22 0.07 -0.21 -0.04 0.97 1.01 1jqiB1 VAL 591 HG23 -0.02 -0.02 -0.38 -0.04 0.95 0.49 1jqiB1 PRO 592 HA 0.37 0.17 0.63 -0.51 4.44 5.10 1jqiB1 PRO 592 HB2 0.14 0.12 -0.00 -0.04 2.28 2.49 1jqiB1 PRO 592 HB3 0.26 -0.02 0.08 -0.04 2.02 2.30 1jqiB1 PRO 592 HG2 0.15 0.05 -0.01 -0.04 2.03 2.17 1jqiB1 PRO 592 HG3 0.19 -0.01 0.06 -0.04 2.03 2.23 1jqiB1 PRO 592 HD2 0.21 0.07 0.18 -0.04 3.68 4.09 1jqiB1 PRO 592 HD3 0.46 0.13 0.11 -0.04 3.65 4.31 1jqiB1 MET 593 H 0.14 0.66 0.00 -0.55 8.47 8.73 1jqiB1 MET 593 HA 0.01 -0.01 0.59 -0.75 4.52 4.36 1jqiB1 MET 593 HB2 0.04 -0.04 -0.34 -0.04 2.15 1.76 1jqiB1 MET 593 HB3 -0.04 0.03 -0.16 -0.04 2.03 1.82 1jqiB1 MET 593 HG2 -0.01 -0.01 -0.33 -0.04 2.63 2.24 1jqiB1 MET 593 HG3 0.08 0.01 -0.80 -0.04 2.56 1.81 1jqiB1 MET 593 HE3 -0.10 -0.00 -0.16 -0.04 2.10 1.80 1jqiB1 PRO 594 HA -0.06 0.07 0.31 -0.51 4.44 4.25 1jqiB1 PRO 594 HB2 -0.06 -0.01 0.02 -0.04 2.28 2.20 1jqiB1 PRO 594 HB3 -0.09 0.03 0.08 -0.04 2.02 1.99 1jqiB1 PRO 594 HG2 -0.02 -0.00 -0.05 -0.04 2.03 1.91 1jqiB1 PRO 594 HG3 -0.04 -0.01 0.05 -0.04 2.03 1.99 1jqiB1 PRO 594 HD2 -0.02 0.10 0.38 -0.04 3.68 4.10 1jqiB1 PRO 594 HD3 -0.04 0.11 0.16 -0.04 3.65 3.83 1jqiB1 THR 595 H -0.04 0.29 0.16 -0.55 8.28 8.14 1jqiB1 THR 595 HA 0.01 0.09 0.49 -0.75 4.39 4.22 1jqiB1 THR 595 HB 0.06 0.22 -0.36 -0.04 4.32 4.20 1jqiB1 THR 595 HG23 0.05 -0.02 -0.22 -0.04 1.22 0.99 1jqiB1 PRO 596 HA -0.01 -0.03 0.52 -0.51 4.44 4.41 1jqiB1 PRO 596 HB2 0.02 0.04 0.15 -0.04 2.28 2.44 1jqiB1 PRO 596 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 1jqiB1 PRO 596 HG2 0.01 0.04 0.11 -0.04 2.03 2.15 1jqiB1 PRO 596 HG3 0.00 0.02 0.08 -0.04 2.03 2.10 1jqiB1 PRO 596 HD2 0.03 0.16 0.23 -0.04 3.68 4.06 1jqiB1 PRO 596 HD3 0.01 0.14 0.18 -0.04 3.65 3.94 1jqiB1 GLY 597 H -0.02 0.09 0.21 -0.55 8.43 8.16 1jqiB1 GLY 597 HA2 -0.00 0.04 0.36 -0.51 4.01 3.90 1jqiB1 GLY 597 HA3 0.03 0.16 0.55 -0.51 4.01 4.24 1jqiB1 LEU 598 H -0.06 0.36 -0.06 -0.55 8.37 8.07 1jqiB1 LEU 598 HA -0.29 0.37 1.08 -0.75 4.35 4.75 1jqiB1 LEU 598 HB2 -0.13 -0.01 -0.23 -0.04 1.64 1.22 1jqiB1 LEU 598 HB3 -0.12 0.05 0.08 -0.04 1.64 1.61 1jqiB1 LEU 598 HG -0.30 0.01 -0.19 -0.04 1.64 1.11 1jqiB1 LEU 598 HD13 -0.21 -0.02 -0.28 -0.04 0.93 0.38 1jqiB1 LEU 598 HD23 -0.95 -0.01 -0.18 -0.04 0.89 -0.28 1jqiB1 THR 599 H -0.23 0.52 0.28 -0.55 8.28 8.30 1jqiB1 THR 599 HA -0.18 0.21 1.01 -0.75 4.39 4.68 1jqiB1 THR 599 HB -0.11 0.04 0.07 -0.04 4.32 4.28 1jqiB1 THR 599 HG23 -0.08 -0.00 -0.17 -0.04 1.22 0.93 1jqiB1 LEU 600 H -0.27 0.15 0.14 -0.55 8.37 7.85 1jqiB1 LEU 600 HA -0.22 0.18 0.82 -0.75 4.35 4.37 1jqiB1 LEU 600 HB2 -0.79 -0.03 0.03 -0.04 1.64 0.81 1jqiB1 LEU 600 HB3 -0.66 0.05 -0.02 -0.04 1.64 0.97 1jqiB1 LEU 600 HG -0.54 -0.05 -0.02 -0.04 1.64 0.99 1jqiB1 LEU 600 HD13 -1.37 0.00 -0.10 -0.04 0.93 -0.58 1jqiB1 LEU 600 HD23 -0.34 -0.00 -0.21 -0.04 0.89 0.30 1jqiB1 GLY 601 H -0.00 0.61 0.21 -0.55 8.43 8.70 1jqiB1 GLY 601 HA2 0.05 0.10 0.61 -0.51 4.01 4.26 1jqiB1 GLY 601 HA3 0.04 -0.12 0.36 -0.51 4.01 3.78 1jqiB1 LYS 602 H 0.10 0.05 0.14 -0.55 8.42 8.16 1jqiB1 LYS 602 HA 0.27 0.10 0.46 -0.75 4.32 4.39 1jqiB1 LYS 602 HB2 0.00 0.06 0.10 -0.04 1.87 1.99 1jqiB1 LYS 602 HB3 0.07 -0.01 0.11 -0.04 1.79 1.93 1jqiB1 LYS 602 HG2 0.03 -0.11 0.09 -0.04 1.46 1.43 1jqiB1 LYS 602 HG3 0.01 0.10 -0.16 -0.04 1.46 1.37 1jqiB1 LYS 602 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1jqiB1 LYS 602 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 1jqiB1 LYS 602 HE2 -0.01 0.10 -0.01 -0.04 2.99 3.03 1jqiB1 LYS 602 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1jqiB1 LYS 603 H -0.27 0.09 0.15 -0.55 8.42 7.84 1jqiB1 LYS 603 HA -0.03 0.06 0.43 -0.75 4.32 4.04 1jqiB1 LYS 603 HB2 -0.30 -0.02 0.11 -0.04 1.87 1.62 1jqiB1 LYS 603 HB3 -0.17 0.12 0.01 -0.04 1.79 1.71 1jqiB1 LYS 603 HG2 -0.57 -0.11 0.03 -0.04 1.46 0.77 1jqiB1 LYS 603 HG3 -1.52 -0.01 0.07 -0.04 1.46 -0.04 1jqiB1 LYS 603 HD2 -0.51 0.00 0.03 -0.04 1.69 1.18 1jqiB1 LYS 603 HD3 -0.26 0.10 0.01 -0.04 1.68 1.50 1jqiB1 LYS 603 HE2 -0.29 -0.10 -0.02 -0.04 2.99 2.54 1jqiB1 LYS 603 HE3 -1.16 -0.00 0.01 -0.04 2.99 1.80 1jqiB1 GLU 604 H 0.05 0.53 0.39 -0.55 8.60 9.03 1jqiB1 GLU 604 HA 0.02 0.05 0.63 -0.75 4.29 4.24 1jqiB1 GLU 604 HB2 0.14 -0.03 0.12 -0.04 2.09 2.28 1jqiB1 GLU 604 HB3 0.15 -0.00 -0.10 -0.04 1.99 2.00 1jqiB1 GLU 604 HG2 0.02 0.11 0.01 -0.04 2.34 2.44 1jqiB1 GLU 604 HG3 0.11 -0.14 -0.12 -0.04 2.34 2.15 1jqiB1 ASP 605 H 0.02 0.13 0.15 -0.55 8.40 8.16 1jqiB1 ASP 605 HA -0.05 0.15 0.66 -0.75 4.63 4.64 1jqiB1 ASP 605 HB2 0.02 0.04 0.07 -0.04 2.71 2.80 1jqiB1 ASP 605 HB3 0.02 -0.06 0.18 -0.04 2.70 2.80 1jqiB1 LYS 606 H -0.10 0.26 0.13 -0.55 8.42 8.15 1jqiB1 LYS 606 HA 0.00 0.23 1.06 -0.75 4.32 4.86 1jqiB1 LYS 606 HB2 -0.02 -0.18 0.05 -0.04 1.87 1.68 1jqiB1 LYS 606 HB3 0.05 -0.01 -0.16 -0.04 1.79 1.62 1jqiB1 LYS 606 HG2 -0.03 0.10 -0.03 -0.04 1.46 1.46 1jqiB1 LYS 606 HG3 -0.05 0.19 -0.12 -0.04 1.46 1.44 1jqiB1 LYS 606 HD2 0.02 -0.11 -0.10 -0.04 1.69 1.45 1jqiB1 LYS 606 HD3 0.09 -0.08 -0.13 -0.04 1.68 1.52 1jqiB1 LYS 606 HE2 0.01 0.22 -0.12 -0.04 2.99 3.06 1jqiB1 LYS 606 HE3 0.08 -0.16 -0.14 -0.04 2.99 2.74 1jqiB1 LEU 607 H -0.03 0.09 0.12 -0.55 8.37 8.00 1jqiB1 LEU 607 HA -0.03 0.10 0.42 -0.75 4.35 4.09 1jqiB1 LEU 607 HB2 -0.04 0.00 0.11 -0.04 1.64 1.67 1jqiB1 LEU 607 HB3 -0.07 -0.05 0.11 -0.04 1.64 1.59 1jqiB1 LEU 607 HG -0.06 -0.01 -0.20 -0.04 1.64 1.32 1jqiB1 LEU 607 HD13 -0.03 0.01 0.04 -0.04 0.93 0.91 1jqiB1 LEU 607 HD23 -0.10 -0.00 -0.00 -0.04 0.89 0.74 1jqiB1 GLY 608 H -0.06 0.07 -0.13 -0.55 8.43 7.76 1jqiB1 GLY 608 HA2 -0.03 0.20 0.69 -0.51 4.01 4.36 1jqiB1 GLY 608 HA3 -0.05 0.07 -0.00 -0.51 4.01 3.52 1jqiB1 ILE 609 H -0.01 0.14 0.08 -0.55 8.25 7.91 1jqiB1 ILE 609 HA 0.02 -0.10 0.29 -0.75 4.18 3.64 1jqiB1 ILE 609 HB 0.07 -0.03 0.14 -0.04 1.89 2.02 1jqiB1 ILE 609 HG12 -0.06 -0.08 -0.46 -0.04 1.49 0.84 1jqiB1 ILE 609 HG13 0.01 0.22 -0.02 -0.04 1.21 1.37 1jqiB1 ILE 609 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 1jqiB1 ILE 609 HD13 0.05 -0.00 -0.05 -0.04 0.88 0.83 1jqiB1 ARG 610 H -0.02 0.04 -0.36 -0.55 8.46 7.56 1jqiB1 ARG 610 HA -0.09 0.22 0.40 -0.75 4.34 4.12 1jqiB1 ARG 610 HB2 -0.04 -0.05 0.06 -0.04 1.90 1.83 1jqiB1 ARG 610 HB3 -0.39 0.09 0.09 -0.04 1.80 1.55 1jqiB1 ARG 610 HG2 -0.24 0.01 -0.06 -0.04 1.67 1.34 1jqiB1 ARG 610 HG3 -0.09 -0.17 -0.44 -0.04 1.67 0.93 1jqiB1 ARG 610 HD2 -0.06 0.21 -0.14 -0.04 3.22 3.19 1jqiB1 ARG 610 HD3 -0.03 -0.15 -0.07 -0.04 3.22 2.93 1jqiB1 ALA 611 H 0.03 -0.13 -0.36 -0.55 8.40 7.40 1jqiB1 ALA 611 HA 0.09 0.16 0.17 -0.75 4.34 4.00 1jqiB1 ALA 611 HB3 0.02 -0.01 -0.11 -0.04 1.41 1.27 1jqiB1 SER 612 H 0.07 0.25 -0.44 -0.55 8.46 7.80 1jqiB1 SER 612 HA 0.25 0.10 0.71 -0.75 4.49 4.80 1jqiB1 SER 612 HB2 0.18 -0.07 0.05 -0.04 3.95 4.08 1jqiB1 SER 612 HB3 0.13 -0.10 -0.02 -0.04 3.93 3.90 1jqiB1 SER 613 H 0.23 0.01 0.14 -0.55 8.46 8.29 1jqiB1 SER 613 HA 0.09 0.31 0.77 -0.75 4.49 4.92 1jqiB1 SER 613 HB2 0.22 0.04 -0.01 -0.04 3.95 4.15 1jqiB1 SER 613 HB3 0.15 0.16 -0.01 -0.04 3.93 4.18 1jqiB1 THR 614 H 0.12 0.28 0.16 -0.55 8.28 8.30 1jqiB1 THR 614 HA 0.22 0.25 0.53 -0.75 4.39 4.63 1jqiB1 THR 614 HB 0.20 -0.02 0.05 -0.04 4.32 4.51 1jqiB1 THR 614 HG23 0.36 -0.02 -0.24 -0.04 1.22 1.28 1jqiB1 ALA 615 H 0.19 0.45 0.12 -0.55 8.40 8.61 1jqiB1 ALA 615 HA 0.07 0.10 0.47 -0.75 4.34 4.22 1jqiB1 ALA 615 HB3 0.32 0.02 -0.27 -0.04 1.41 1.44 1jqiB1 ASN 616 H -0.01 0.16 0.14 -0.55 8.53 8.27 1jqiB1 ASN 616 HA -0.04 0.09 0.62 -0.75 4.76 4.68 1jqiB1 ASN 616 HB2 -0.05 -0.07 0.10 -0.04 2.88 2.82 1jqiB1 ASN 616 HB3 -0.06 0.14 0.03 -0.04 2.79 2.86 1jqiB1 ASN 616 HD21 -0.21 -0.01 -0.00 -0.04 7.03 6.76 1jqiB1 ASN 616 HD22 -0.10 0.03 -0.01 -0.04 7.74 7.63 1jqiB1 LEU 617 H -0.02 0.54 0.30 -0.55 8.37 8.65 1jqiB1 LEU 617 HA -0.19 0.24 0.87 -0.75 4.35 4.52 1jqiB1 LEU 617 HB2 0.03 -0.11 0.11 -0.04 1.64 1.63 1jqiB1 LEU 617 HB3 -0.35 0.07 -0.09 -0.04 1.64 1.22 1jqiB1 LEU 617 HG 0.01 -0.05 -0.20 -0.04 1.64 1.36 1jqiB1 LEU 617 HD13 0.05 0.00 -0.19 -0.04 0.93 0.75 1jqiB1 LEU 617 HD23 -0.14 0.05 -0.16 -0.04 0.89 0.60 1jqiB1 ILE 618 H -0.26 0.79 0.25 -0.55 8.25 8.48 1jqiB1 ILE 618 HA -0.06 0.17 1.17 -0.75 4.18 4.71 1jqiB1 ILE 618 HB -0.12 -0.03 0.11 -0.04 1.89 1.81 1jqiB1 ILE 618 HG12 -0.05 -0.01 -0.18 -0.04 1.49 1.21 1jqiB1 ILE 618 HG13 -0.09 -0.02 -0.36 -0.04 1.21 0.70 1jqiB1 ILE 618 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.71 1jqiB1 ILE 618 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.64 1jqiB1 PHE 619 H 0.16 0.76 0.36 -0.55 8.34 9.08 1jqiB1 PHE 619 HA -0.03 0.40 1.04 -0.75 4.62 5.27 1jqiB1 PHE 619 HB2 -0.03 -0.11 -0.01 -0.04 3.15 2.96 1jqiB1 PHE 619 HB3 -0.04 0.09 -0.26 -0.04 3.06 2.81 1jqiB1 PHE 619 HD2 -0.04 0.05 -0.20 -0.04 7.28 7.05 1jqiB1 PHE 619 HE2 -0.03 0.01 -0.21 -0.04 7.38 7.11 1jqiB1 PHE 619 HZ -0.04 0.00 -0.22 -0.04 7.32 7.02 1jqiB1 GLU 620 H 0.05 0.81 0.24 -0.55 8.60 9.15 1jqiB1 GLU 620 HA 0.04 0.05 0.95 -0.75 4.29 4.57 1jqiB1 GLU 620 HB2 0.00 0.02 0.14 -0.04 2.09 2.21 1jqiB1 GLU 620 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 1jqiB1 GLU 620 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.28 1jqiB1 GLU 620 HG3 0.00 -0.02 -0.38 -0.04 2.34 1.90 1jqiB1 ASP 621 H 0.04 0.15 0.09 -0.55 8.40 8.13 1jqiB1 ASP 621 HA 0.02 -0.00 0.22 -0.75 4.63 4.11 1jqiB1 ASP 621 HB2 0.02 0.13 -0.09 -0.04 2.71 2.73 1jqiB1 ASP 621 HB3 0.01 -0.02 0.18 -0.04 2.70 2.83 1jqiB1 CYS 622 H 0.08 0.46 -0.02 -0.55 8.50 8.48 1jqiB1 CYS 622 HA 0.07 0.22 0.67 -0.75 4.58 4.78 1jqiB1 CYS 622 HB2 0.22 0.10 -0.08 -0.04 2.97 3.17 1jqiB1 CYS 622 HB3 0.25 -0.13 0.08 -0.04 2.97 3.12 1jqiB1 ARG 623 H 0.05 0.23 0.21 -0.55 8.46 8.39 1jqiB1 ARG 623 HA 0.04 0.34 1.02 -0.75 4.34 4.98 1jqiB1 ARG 623 HB2 0.03 -0.01 0.15 -0.04 1.90 2.03 1jqiB1 ARG 623 HB3 0.04 -0.03 -0.07 -0.04 1.80 1.69 1jqiB1 ARG 623 HG2 0.01 0.03 -0.14 -0.04 1.67 1.53 1jqiB1 ARG 623 HG3 0.02 0.05 -0.13 -0.04 1.67 1.56 1jqiB1 ARG 623 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.16 1jqiB1 ARG 623 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.10 1jqiB1 ILE 624 H 0.09 0.51 0.33 -0.55 8.25 8.63 1jqiB1 ILE 624 HA 0.11 0.21 0.92 -0.75 4.18 4.67 1jqiB1 ILE 624 HB 0.14 0.08 0.09 -0.04 1.89 2.15 1jqiB1 ILE 624 HG12 0.04 0.02 -0.03 -0.04 1.49 1.47 1jqiB1 ILE 624 HG13 0.22 -0.03 -0.13 -0.04 1.21 1.23 1jqiB1 ILE 624 HG23 0.08 0.00 -0.21 -0.04 0.93 0.76 1jqiB1 ILE 624 HD13 -0.14 -0.00 -0.19 -0.04 0.88 0.51 1jqiB1 PRO 625 HA 0.11 0.17 0.55 -0.51 4.44 4.76 1jqiB1 PRO 625 HB2 0.18 -0.03 0.01 -0.04 2.28 2.40 1jqiB1 PRO 625 HB3 0.12 0.01 0.14 -0.04 2.02 2.25 1jqiB1 PRO 625 HG2 0.14 0.07 0.08 -0.04 2.03 2.28 1jqiB1 PRO 625 HG3 0.10 0.05 0.10 -0.04 2.03 2.24 1jqiB1 PRO 625 HD2 0.20 0.15 0.21 -0.04 3.68 4.19 1jqiB1 PRO 625 HD3 0.13 0.21 0.23 -0.04 3.65 4.18 1jqiB1 LYS 626 H 0.10 0.44 0.23 -0.55 8.42 8.64 1jqiB1 LYS 626 HA 0.36 0.05 0.25 -0.75 4.32 4.23 1jqiB1 LYS 626 HB2 -0.04 0.03 -0.09 -0.04 1.87 1.73 1jqiB1 LYS 626 HB3 0.08 -0.05 0.07 -0.04 1.79 1.85 1jqiB1 LYS 626 HG2 0.21 -0.02 -0.11 -0.04 1.46 1.49 1jqiB1 LYS 626 HG3 -0.18 0.01 -0.03 -0.04 1.46 1.21 1jqiB1 LYS 626 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.57 1jqiB1 LYS 626 HD3 -0.08 0.09 0.04 -0.04 1.68 1.69 1jqiB1 LYS 626 HE2 0.07 -0.01 -0.07 -0.04 2.99 2.94 1jqiB1 LYS 626 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1jqiB1 GLU 627 H 0.17 0.07 -0.24 -0.55 8.60 8.06 1jqiB1 GLU 627 HA 0.16 0.13 0.46 -0.75 4.29 4.29 1jqiB1 GLU 627 HB2 0.12 0.00 0.15 -0.04 2.09 2.32 1jqiB1 GLU 627 HB3 0.11 -0.03 0.08 -0.04 1.99 2.11 1jqiB1 GLU 627 HG2 0.18 0.06 -0.20 -0.04 2.34 2.33 1jqiB1 GLU 627 HG3 0.16 0.01 -0.07 -0.04 2.34 2.40 1jqiB1 ASN 628 H 0.23 0.46 -0.70 -0.55 8.53 7.98 1jqiB1 ASN 628 HA -0.02 0.10 0.62 -0.75 4.76 4.72 1jqiB1 ASN 628 HB2 0.16 0.21 0.01 -0.04 2.88 3.22 1jqiB1 ASN 628 HB3 -0.03 0.01 0.19 -0.04 2.79 2.91 1jqiB1 ASN 628 HD21 0.49 -0.10 0.02 -0.04 7.03 7.40 1jqiB1 ASN 628 HD22 0.10 0.55 0.23 -0.04 7.74 8.58 1jqiB1 LEU 629 H 0.05 0.20 -0.29 -0.55 8.37 7.78 1jqiB1 LEU 629 HA -0.63 0.09 0.52 -0.75 4.35 3.58 1jqiB1 LEU 629 HB2 -0.30 -0.03 0.05 -0.04 1.64 1.33 1jqiB1 LEU 629 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.68 1jqiB1 LEU 629 HG -0.30 0.18 -0.50 -0.04 1.64 0.98 1jqiB1 LEU 629 HD13 -0.97 0.00 -0.13 -0.04 0.93 -0.21 1jqiB1 LEU 629 HD23 0.06 -0.05 -0.07 -0.04 0.89 0.78 1jqiB1 LEU 630 H -0.58 0.71 0.25 -0.55 8.37 8.21 1jqiB1 LEU 630 HA -0.21 0.07 0.68 -0.75 4.35 4.14 1jqiB1 LEU 630 HB2 -0.36 0.03 -0.16 -0.04 1.64 1.11 1jqiB1 LEU 630 HB3 -0.41 -0.08 -0.06 -0.04 1.64 1.05 1jqiB1 LEU 630 HG -0.15 -0.03 -0.33 -0.04 1.64 1.09 1jqiB1 LEU 630 HD13 -0.12 0.01 -0.21 -0.04 0.93 0.57 1jqiB1 LEU 630 HD23 -0.20 -0.01 -0.26 -0.04 0.89 0.38 1jqiB1 GLY 631 H -0.10 0.17 0.08 -0.55 8.43 8.03 1jqiB1 GLY 631 HA2 -0.05 0.09 0.31 -0.51 4.01 3.85 1jqiB1 GLY 631 HA3 -0.18 0.04 0.55 -0.51 4.01 3.91 1jqiB1 GLU 632 H -0.11 0.07 0.14 -0.55 8.60 8.15 1jqiB1 GLU 632 HA -0.05 0.19 0.67 -0.75 4.29 4.35 1jqiB1 GLU 632 HB2 -0.05 -0.01 -0.03 -0.04 2.09 1.96 1jqiB1 GLU 632 HB3 -0.02 0.06 0.09 -0.04 1.99 2.07 1jqiB1 GLU 632 HG2 -0.03 -0.10 0.05 -0.04 2.34 2.22 1jqiB1 GLU 632 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1jqiB1 PRO 633 HA -0.15 -0.01 0.45 -0.51 4.44 4.23 1jqiB1 PRO 633 HB2 0.04 0.02 0.07 -0.04 2.28 2.38 1jqiB1 PRO 633 HB3 0.09 0.02 0.06 -0.04 2.02 2.16 1jqiB1 PRO 633 HG2 0.12 0.03 0.08 -0.04 2.03 2.22 1jqiB1 PRO 633 HG3 0.11 0.08 0.04 -0.04 2.03 2.22 1jqiB1 PRO 633 HD2 0.01 0.08 0.20 -0.04 3.68 3.94 1jqiB1 PRO 633 HD3 0.01 0.19 0.21 -0.04 3.65 4.02 1jqiB1 GLY 634 H -0.10 0.10 0.08 -0.55 8.43 7.97 1jqiB1 GLY 634 HA2 -0.03 0.01 0.19 -0.51 4.01 3.67 1jqiB1 GLY 634 HA3 -0.02 0.16 0.55 -0.51 4.01 4.19 1jqiB1 MET 635 H -0.11 0.44 -0.17 -0.55 8.47 8.08 1jqiB1 MET 635 HA -0.05 0.11 0.68 -0.75 4.52 4.50 1jqiB1 MET 635 HB2 -0.09 0.04 -0.02 -0.04 2.15 2.03 1jqiB1 MET 635 HB3 -0.18 0.11 0.10 -0.04 2.03 2.02 1jqiB1 MET 635 HG2 -0.24 -0.08 0.10 -0.04 2.63 2.37 1jqiB1 MET 635 HG3 -0.09 0.01 0.09 -0.04 2.56 2.53 1jqiB1 MET 635 HE3 -0.23 0.01 0.03 -0.04 2.10 1.87 1jqiB1 GLY 636 H -0.08 0.43 -0.06 -0.55 8.43 8.18 1jqiB1 GLY 636 HA2 -0.03 0.07 0.19 -0.51 4.01 3.74 1jqiB1 GLY 636 HA3 0.04 0.02 -0.27 -0.51 4.01 3.29 1jqiB1 PHE 637 H 0.14 0.28 -0.24 -0.55 8.34 7.97 1jqiB1 PHE 637 HA -0.11 0.06 0.38 -0.75 4.62 4.20 1jqiB1 PHE 637 HB2 -0.05 0.12 0.15 -0.04 3.15 3.33 1jqiB1 PHE 637 HB3 -0.05 0.04 0.11 -0.04 3.06 3.12 1jqiB1 PHE 637 HD2 -0.05 0.04 -0.10 -0.04 7.28 7.12 1jqiB1 PHE 637 HE2 -0.04 -0.06 -0.09 -0.04 7.38 7.15 1jqiB1 PHE 637 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.23 1jqiB1 LYS 638 H 0.06 0.21 -0.18 -0.55 8.42 7.95 1jqiB1 LYS 638 HA -0.06 0.00 0.38 -0.75 4.32 3.88 1jqiB1 LYS 638 HB2 0.02 0.00 0.11 -0.04 1.87 1.96 1jqiB1 LYS 638 HB3 -0.08 0.19 0.12 -0.04 1.79 1.98 1jqiB1 LYS 638 HG2 -0.02 -0.01 -0.18 -0.04 1.46 1.20 1jqiB1 LYS 638 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 1jqiB1 LYS 638 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 1jqiB1 LYS 638 HD3 -0.05 0.04 -0.01 -0.04 1.68 1.62 1jqiB1 LYS 638 HE2 0.13 -0.00 -0.05 -0.04 2.99 3.03 1jqiB1 LYS 638 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.96 1jqiB1 ILE 639 H -0.17 0.44 -0.28 -0.55 8.25 7.69 1jqiB1 ILE 639 HA -0.37 0.04 0.39 -0.75 4.18 3.49 1jqiB1 ILE 639 HB -0.01 0.09 0.04 -0.04 1.89 1.97 1jqiB1 ILE 639 HG12 -1.61 -0.03 -0.05 -0.04 1.49 -0.24 1jqiB1 ILE 639 HG13 -0.49 0.24 -0.00 -0.04 1.21 0.92 1jqiB1 ILE 639 HG23 -0.04 -0.00 -0.16 -0.04 0.93 0.69 1jqiB1 ILE 639 HD13 -0.40 -0.05 -0.15 -0.04 0.88 0.24 1jqiB1 ALA 640 H -0.18 0.50 -0.22 -0.55 8.40 7.96 1jqiB1 ALA 640 HA -0.11 0.04 0.39 -0.75 4.34 3.91 1jqiB1 ALA 640 HB3 -0.82 0.02 0.08 -0.04 1.41 0.65 1jqiB1 MET 641 H -0.37 0.63 -0.06 -0.55 8.47 8.13 1jqiB1 MET 641 HA -0.23 -0.00 0.40 -0.75 4.52 3.93 1jqiB1 MET 641 HB2 -0.21 0.09 0.14 -0.04 2.15 2.13 1jqiB1 MET 641 HB3 -0.16 -0.06 -0.01 -0.04 2.03 1.76 1jqiB1 MET 641 HG2 -1.06 0.19 0.04 -0.04 2.63 1.75 1jqiB1 MET 641 HG3 -0.42 -0.04 -0.04 -0.04 2.56 2.02 1jqiB1 MET 641 HE3 -0.48 -0.02 -0.11 -0.04 2.10 1.44 1jqiB1 GLN 642 H -0.06 0.66 -0.08 -0.55 8.47 8.44 1jqiB1 GLN 642 HA -0.07 -0.02 0.50 -0.75 4.36 4.01 1jqiB1 GLN 642 HB2 0.21 0.11 0.06 -0.04 2.15 2.49 1jqiB1 GLN 642 HB3 0.08 -0.03 0.04 -0.04 2.02 2.07 1jqiB1 GLN 642 HG2 -0.01 -0.11 0.02 -0.04 2.40 2.25 1jqiB1 GLN 642 HG3 0.02 0.30 0.12 -0.04 2.39 2.80 1jqiB1 GLN 642 HE21 0.09 0.03 -0.02 -0.04 6.97 7.02 1jqiB1 GLN 642 HE22 0.02 -0.06 -0.00 -0.04 7.69 7.60 1jqiB1 THR 643 H 0.04 0.47 -0.33 -0.55 8.28 7.91 1jqiB1 THR 643 HA 0.05 0.06 0.46 -0.75 4.39 4.20 1jqiB1 THR 643 HB 0.06 0.09 0.17 -0.04 4.32 4.60 1jqiB1 THR 643 HG23 -0.08 0.01 -0.04 -0.04 1.22 1.07 1jqiB1 LEU 644 H -0.08 0.56 -0.11 -0.55 8.37 8.19 1jqiB1 LEU 644 HA -0.15 -0.03 0.44 -0.75 4.35 3.85 1jqiB1 LEU 644 HB2 -0.10 0.13 0.13 -0.04 1.64 1.75 1jqiB1 LEU 644 HB3 -0.08 -0.01 0.02 -0.04 1.64 1.52 1jqiB1 LEU 644 HG -0.13 0.14 0.07 -0.04 1.64 1.69 1jqiB1 LEU 644 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.72 1jqiB1 LEU 644 HD23 -0.15 -0.02 0.01 -0.04 0.89 0.68 1jqiB1 ASP 645 H -0.05 0.37 -0.40 -0.55 8.40 7.77 1jqiB1 ASP 645 HA -0.02 0.02 0.42 -0.75 4.63 4.29 1jqiB1 ASP 645 HB2 -0.15 0.24 0.14 -0.04 2.71 2.90 1jqiB1 ASP 645 HB3 -0.37 -0.07 -0.05 -0.04 2.70 2.17 1jqiB1 MET 646 H 0.08 0.40 -0.30 -0.55 8.47 8.10 1jqiB1 MET 646 HA 0.19 0.03 0.51 -0.75 4.52 4.49 1jqiB1 MET 646 HB2 0.06 0.23 0.16 -0.04 2.15 2.56 1jqiB1 MET 646 HB3 0.11 -0.09 0.02 -0.04 2.03 2.03 1jqiB1 MET 646 HG2 -0.09 -0.07 0.01 -0.04 2.63 2.43 1jqiB1 MET 646 HG3 0.10 0.18 0.09 -0.04 2.56 2.89 1jqiB1 MET 646 HE3 0.01 0.03 -0.08 -0.04 2.10 2.02 1jqiB1 GLY 647 H 0.02 0.59 -0.00 -0.55 8.43 8.49 1jqiB1 GLY 647 HA2 0.07 -0.02 0.39 -0.51 4.01 3.94 1jqiB1 GLY 647 HA3 -0.06 0.07 0.28 -0.51 4.01 3.79 1jqiB1 ARG 648 H 0.04 0.63 -0.29 -0.55 8.46 8.29 1jqiB1 ARG 648 HA 0.00 0.03 0.49 -0.75 4.34 4.11 1jqiB1 ARG 648 HB2 0.04 0.10 0.08 -0.04 1.90 2.09 1jqiB1 ARG 648 HB3 0.03 -0.03 0.01 -0.04 1.80 1.77 1jqiB1 ARG 648 HG2 -0.01 0.08 0.10 -0.04 1.67 1.80 1jqiB1 ARG 648 HG3 -0.03 -0.01 0.11 -0.04 1.67 1.70 1jqiB1 ARG 648 HD2 -0.02 -0.02 -0.10 -0.04 3.22 3.03 1jqiB1 ARG 648 HD3 -0.01 -0.10 -0.03 -0.04 3.22 3.04 1jqiB1 ILE 649 H 0.16 0.40 -0.30 -0.55 8.25 7.96 1jqiB1 ILE 649 HA 0.09 0.03 0.49 -0.75 4.18 4.04 1jqiB1 ILE 649 HB 0.33 0.20 0.12 -0.04 1.89 2.49 1jqiB1 ILE 649 HG12 0.14 -0.07 0.04 -0.04 1.49 1.55 1jqiB1 ILE 649 HG13 0.20 0.18 0.12 -0.04 1.21 1.66 1jqiB1 ILE 649 HG23 0.16 -0.03 -0.05 -0.04 0.93 0.97 1jqiB1 ILE 649 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.71 1jqiB1 GLY 650 H 0.14 0.32 -0.35 -0.55 8.43 8.00 1jqiB1 GLY 650 HA2 -0.17 0.02 0.41 -0.51 4.01 3.76 1jqiB1 GLY 650 HA3 0.07 0.09 0.32 -0.51 4.01 3.98 1jqiB1 ILE 651 H -0.00 0.50 -0.01 -0.55 8.25 8.20 1jqiB1 ILE 651 HA 0.00 -0.01 0.43 -0.75 4.18 3.84 1jqiB1 ILE 651 HB -0.00 0.12 0.13 -0.04 1.89 2.09 1jqiB1 ILE 651 HG12 -0.12 0.14 0.02 -0.04 1.49 1.49 1jqiB1 ILE 651 HG13 -0.26 0.06 -0.07 -0.04 1.21 0.91 1jqiB1 ILE 651 HG23 0.14 0.02 -0.02 -0.04 0.93 1.03 1jqiB1 ILE 651 HD13 -0.21 -0.03 -0.07 -0.04 0.88 0.53 1jqiB1 ALA 652 H 0.02 0.45 -0.38 -0.55 8.40 7.95 1jqiB1 ALA 652 HA 0.01 0.04 0.40 -0.75 4.34 4.04 1jqiB1 ALA 652 HB3 0.02 0.05 -0.03 -0.04 1.41 1.42 1jqiB1 SER 653 H -0.03 0.45 -0.29 -0.55 8.46 8.04 1jqiB1 SER 653 HA -0.01 -0.00 0.40 -0.75 4.49 4.11 1jqiB1 SER 653 HB2 -0.17 0.17 0.14 -0.04 3.95 4.05 1jqiB1 SER 653 HB3 -0.10 -0.01 0.03 -0.04 3.93 3.81 1jqiB1 GLN 654 H -0.03 0.42 -0.21 -0.55 8.47 8.10 1jqiB1 GLN 654 HA -0.01 0.07 0.41 -0.75 4.36 4.07 1jqiB1 GLN 654 HB2 0.01 0.02 0.03 -0.04 2.15 2.17 1jqiB1 GLN 654 HB3 0.05 0.11 0.14 -0.04 2.02 2.27 1jqiB1 GLN 654 HG2 0.05 -0.04 -0.22 -0.04 2.40 2.15 1jqiB1 GLN 654 HG3 0.05 -0.04 0.05 -0.04 2.39 2.40 1jqiB1 GLN 654 HE21 0.19 -0.06 -0.00 -0.04 6.97 7.05 1jqiB1 GLN 654 HE22 0.09 0.28 0.14 -0.04 7.69 8.17 1jqiB1 ALA 655 H 0.01 0.61 -0.18 -0.55 8.40 8.30 1jqiB1 ALA 655 HA 0.01 -0.03 0.40 -0.75 4.34 3.97 1jqiB1 ALA 655 HB3 0.01 0.07 -0.04 -0.04 1.41 1.40 1jqiB1 LEU 656 H -0.02 0.49 -0.27 -0.55 8.37 8.02 1jqiB1 LEU 656 HA -0.06 0.00 0.38 -0.75 4.35 3.92 1jqiB1 LEU 656 HB2 -0.03 0.18 0.12 -0.04 1.64 1.86 1jqiB1 LEU 656 HB3 -0.08 -0.07 -0.01 -0.04 1.64 1.44 1jqiB1 LEU 656 HG -0.04 0.30 0.02 -0.04 1.64 1.88 1jqiB1 LEU 656 HD13 -0.06 -0.03 -0.04 -0.04 0.93 0.76 1jqiB1 LEU 656 HD23 -0.13 -0.02 -0.16 -0.04 0.89 0.54 1jqiB1 GLY 657 H -0.02 0.41 -0.38 -0.55 8.43 7.90 1jqiB1 GLY 657 HA2 -0.02 0.00 0.37 -0.51 4.01 3.85 1jqiB1 GLY 657 HA3 -0.02 0.11 0.19 -0.51 4.01 3.79 1jqiB1 ILE 658 H -0.03 0.44 -0.09 -0.55 8.25 8.02 1jqiB1 ILE 658 HA -0.14 0.07 0.43 -0.75 4.18 3.79 1jqiB1 ILE 658 HB -0.02 0.08 0.14 -0.04 1.89 2.06 1jqiB1 ILE 658 HG12 0.03 -0.07 0.02 -0.04 1.49 1.43 1jqiB1 ILE 658 HG13 0.01 0.19 0.05 -0.04 1.21 1.42 1jqiB1 ILE 658 HG23 0.02 -0.03 -0.02 -0.04 0.93 0.86 1jqiB1 ILE 658 HD13 0.03 -0.04 -0.17 -0.04 0.88 0.66 1jqiB1 ALA 659 H -0.06 0.63 -0.17 -0.55 8.40 8.26 1jqiB1 ALA 659 HA -0.06 -0.01 0.40 -0.75 4.34 3.92 1jqiB1 ALA 659 HB3 -0.04 0.02 0.04 -0.04 1.41 1.38 1jqiB1 GLN 660 H -0.07 0.59 -0.17 -0.55 8.47 8.26 1jqiB1 GLN 660 HA -0.04 -0.01 0.44 -0.75 4.36 3.99 1jqiB1 GLN 660 HB2 -0.03 0.04 0.09 -0.04 2.15 2.20 1jqiB1 GLN 660 HB3 -0.04 0.10 0.14 -0.04 2.02 2.19 1jqiB1 GLN 660 HG2 0.04 -0.01 -0.05 -0.04 2.40 2.34 1jqiB1 GLN 660 HG3 -0.00 -0.01 -0.20 -0.04 2.39 2.14 1jqiB1 GLN 660 HE21 0.03 0.05 -0.02 -0.04 6.97 6.98 1jqiB1 GLN 660 HE22 0.01 -0.07 0.02 -0.04 7.69 7.61 1jqiB1 ALA 661 H -0.17 0.63 -0.08 -0.55 8.40 8.24 1jqiB1 ALA 661 HA -0.11 0.00 0.42 -0.75 4.34 3.90 1jqiB1 ALA 661 HB3 -0.43 0.04 0.18 -0.04 1.41 1.15 1jqiB1 SER 662 H -0.31 0.46 -0.35 -0.55 8.46 7.71 1jqiB1 SER 662 HA -0.07 -0.02 0.41 -0.75 4.49 4.06 1jqiB1 SER 662 HB2 -0.08 0.17 0.09 -0.04 3.95 4.09 1jqiB1 SER 662 HB3 0.01 -0.05 -0.14 -0.04 3.93 3.71 1jqiB1 LEU 663 H -0.06 0.56 -0.08 -0.55 8.37 8.25 1jqiB1 LEU 663 HA 0.01 -0.01 0.45 -0.75 4.35 4.04 1jqiB1 LEU 663 HB2 -0.01 0.04 0.09 -0.04 1.64 1.72 1jqiB1 LEU 663 HB3 -0.01 0.11 0.16 -0.04 1.64 1.86 1jqiB1 LEU 663 HG 0.01 -0.01 -0.17 -0.04 1.64 1.43 1jqiB1 LEU 663 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 1jqiB1 LEU 663 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 1jqiB1 ASP 664 H -0.02 0.69 -0.09 -0.55 8.40 8.44 1jqiB1 ASP 664 HA 0.03 -0.01 0.38 -0.75 4.63 4.28 1jqiB1 ASP 664 HB2 0.01 0.16 0.14 -0.04 2.71 2.98 1jqiB1 ASP 664 HB3 0.03 -0.06 0.02 -0.04 2.70 2.66 1jqiB1 CYS 665 H 0.05 0.45 -0.33 -0.55 8.50 8.11 1jqiB1 CYS 665 HA 0.10 0.01 0.47 -0.75 4.58 4.40 1jqiB1 CYS 665 HB2 0.22 0.10 0.14 -0.04 2.97 3.39 1jqiB1 CYS 665 HB3 0.15 0.14 0.18 -0.04 2.97 3.40 1jqiB1 ALA 666 H 0.06 0.51 -0.08 -0.55 8.40 8.34 1jqiB1 ALA 666 HA 0.09 0.02 0.44 -0.75 4.34 4.13 1jqiB1 ALA 666 HB3 0.05 0.01 0.12 -0.04 1.41 1.54 1jqiB1 VAL 667 H 0.05 0.66 -0.05 -0.55 8.24 8.35 1jqiB1 VAL 667 HA 0.05 0.01 0.42 -0.75 4.13 3.85 1jqiB1 VAL 667 HB 0.04 0.08 0.14 -0.04 2.12 2.34 1jqiB1 VAL 667 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.80 1jqiB1 VAL 667 HG23 0.03 0.03 0.02 -0.04 0.95 0.98 1jqiB1 LYS 668 H 0.06 0.54 -0.05 -0.55 8.42 8.43 1jqiB1 LYS 668 HA 0.04 0.00 0.39 -0.75 4.32 4.00 1jqiB1 LYS 668 HB2 0.06 0.10 0.19 -0.04 1.87 2.18 1jqiB1 LYS 668 HB3 0.09 0.06 0.17 -0.04 1.79 2.07 1jqiB1 LYS 668 HG2 0.04 -0.04 0.06 -0.04 1.46 1.48 1jqiB1 LYS 668 HG3 0.05 -0.00 0.02 -0.04 1.46 1.49 1jqiB1 LYS 668 HD2 0.07 -0.03 -0.39 -0.04 1.69 1.29 1jqiB1 LYS 668 HD3 0.06 -0.03 -0.05 -0.04 1.68 1.62 1jqiB1 LYS 668 HE2 0.14 0.09 -0.03 -0.04 2.99 3.16 1jqiB1 LYS 668 HE3 0.14 -0.04 -0.05 -0.04 2.99 2.99 1jqiB1 TYR 669 H 0.19 0.54 -0.20 -0.55 8.29 8.27 1jqiB1 TYR 669 HA 0.02 0.00 0.49 -0.75 4.56 4.33 1jqiB1 TYR 669 HB2 0.03 0.07 0.15 -0.04 3.06 3.26 1jqiB1 TYR 669 HB3 0.02 0.09 0.09 -0.04 2.98 3.15 1jqiB1 TYR 669 HD2 0.02 0.06 -0.08 -0.04 7.15 7.11 1jqiB1 TYR 669 HE2 0.02 0.03 0.06 -0.04 6.85 6.92 1jqiB1 ALA 670 H 0.12 0.56 -0.17 -0.55 8.40 8.37 1jqiB1 ALA 670 HA 0.02 0.01 0.49 -0.75 4.34 4.10 1jqiB1 ALA 670 HB3 0.05 0.00 0.11 -0.04 1.41 1.54 1jqiB1 GLU 671 H -0.01 0.44 -0.29 -0.55 8.60 8.20 1jqiB1 GLU 671 HA -0.05 -0.01 0.72 -0.75 4.29 4.20 1jqiB1 GLU 671 HB2 -0.00 0.11 0.08 -0.04 2.09 2.24 1jqiB1 GLU 671 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.97 1jqiB1 GLU 671 HG2 -0.01 -0.09 -0.04 -0.04 2.34 2.17 1jqiB1 GLU 671 HG3 0.01 0.28 0.02 -0.04 2.34 2.61 1jqiB1 ASN 672 H -0.10 0.26 -0.17 -0.55 8.53 7.98 1jqiB1 ASN 672 HA 0.02 0.13 0.83 -0.75 4.76 4.98 1jqiB1 ASN 672 HB2 -0.13 0.07 0.19 -0.04 2.88 2.97 1jqiB1 ASN 672 HB3 -0.06 -0.07 0.03 -0.04 2.79 2.65 1jqiB1 ASN 672 HD21 0.01 -0.09 0.02 -0.04 7.03 6.92 1jqiB1 ASN 672 HD22 -0.00 0.25 0.08 -0.04 7.74 8.03 1jqiB1 ARG 673 H -0.30 0.53 0.17 -0.55 8.46 8.31 1jqiB1 ARG 673 HA -0.10 -0.01 0.53 -0.75 4.34 4.01 1jqiB1 ARG 673 HB2 -0.88 -0.01 0.17 -0.04 1.90 1.14 1jqiB1 ARG 673 HB3 -0.30 0.03 0.18 -0.04 1.80 1.66 1jqiB1 ARG 673 HG2 0.02 0.01 -0.01 -0.04 1.67 1.66 1jqiB1 ARG 673 HG3 -0.03 0.03 -0.27 -0.04 1.67 1.36 1jqiB1 ARG 673 HD2 -0.04 -0.05 0.14 -0.04 3.22 3.23 1jqiB1 ARG 673 HD3 -0.09 -0.03 0.07 -0.04 3.22 3.14 1jqiB1 HIS 674 H 0.12 0.11 0.21 -0.55 8.41 8.30 1jqiB1 HIS 674 HA -0.02 0.31 0.79 -0.75 4.63 4.96 1jqiB1 HIS 674 HB2 -0.04 -0.05 0.03 -0.04 3.26 3.17 1jqiB1 HIS 674 HB3 -0.02 -0.10 -0.22 -0.04 3.20 2.82 1jqiB1 HIS 674 HD2 -0.01 0.08 -0.31 -0.04 6.97 6.69 1jqiB1 HIS 674 HE1 -0.03 0.04 -0.03 -0.04 7.75 7.69 1jqiB1 ALA 675 H 0.06 0.79 0.16 -0.55 8.40 8.86 1jqiB1 ALA 675 HA -0.02 0.04 0.65 -0.75 4.34 4.26 1jqiB1 ALA 675 HB3 0.18 0.03 -0.05 -0.04 1.41 1.53 1jqiB1 PHE 676 H -0.33 0.15 0.12 -0.55 8.34 7.73 1jqiB1 PHE 676 HA 0.01 0.02 0.36 -0.75 4.62 4.26 1jqiB1 PHE 676 HB2 -0.00 0.18 -0.01 -0.04 3.15 3.27 1jqiB1 PHE 676 HB3 -0.00 0.01 0.23 -0.04 3.06 3.25 1jqiB1 PHE 676 HD2 -0.00 0.01 -0.13 -0.04 7.28 7.12 1jqiB1 PHE 676 HE2 -0.00 0.01 0.00 -0.04 7.38 7.36 1jqiB1 PHE 676 HZ -0.00 0.01 0.01 -0.04 7.32 7.29 1jqiB1 GLY 677 H 0.05 0.03 -0.26 -0.55 8.43 7.70 1jqiB1 GLY 677 HA2 0.07 -0.02 0.29 -0.51 4.01 3.84 1jqiB1 GLY 677 HA3 0.08 0.15 0.54 -0.51 4.01 4.27 1jqiB1 ALA 678 H 0.07 0.40 -0.31 -0.55 8.40 8.02 1jqiB1 ALA 678 HA 0.01 0.20 0.87 -0.75 4.34 4.66 1jqiB1 ALA 678 HB3 -0.01 0.01 0.01 -0.04 1.41 1.37 1jqiB1 PRO 679 HA -0.48 0.36 0.47 -0.51 4.44 4.28 1jqiB1 PRO 679 HB2 -0.13 -0.16 0.04 -0.04 2.28 1.99 1jqiB1 PRO 679 HB3 -0.20 0.23 0.12 -0.04 2.02 2.13 1jqiB1 PRO 679 HG2 -0.12 0.01 0.09 -0.04 2.03 1.97 1jqiB1 PRO 679 HG3 -0.45 0.12 0.04 -0.04 2.03 1.69 1jqiB1 PRO 679 HD2 -0.12 0.05 0.19 -0.04 3.68 3.76 1jqiB1 PRO 679 HD3 -0.18 0.13 0.21 -0.04 3.65 3.77 1jqiB1 LEU 680 H -0.11 0.59 0.33 -0.55 8.37 8.64 1jqiB1 LEU 680 HA -0.01 0.00 0.47 -0.75 4.35 4.06 1jqiB1 LEU 680 HB2 -0.00 0.12 0.29 -0.04 1.64 2.01 1jqiB1 LEU 680 HB3 0.03 -0.11 0.11 -0.04 1.64 1.63 1jqiB1 LEU 680 HG -0.03 0.17 0.04 -0.04 1.64 1.78 1jqiB1 LEU 680 HD13 0.11 -0.02 0.04 -0.04 0.93 1.01 1jqiB1 LEU 680 HD23 0.05 -0.03 -0.06 -0.04 0.89 0.82 1jqiB1 THR 681 H -0.04 0.40 -0.18 -0.55 8.28 7.91 1jqiB1 THR 681 HA 0.01 0.01 0.25 -0.75 4.39 3.90 1jqiB1 THR 681 HB -0.00 -0.02 0.03 -0.04 4.32 4.29 1jqiB1 THR 681 HG23 -0.00 0.03 -0.20 -0.04 1.22 1.01 1jqiB1 LYS 682 H -0.03 0.46 -0.76 -0.55 8.42 7.53 1jqiB1 LYS 682 HA -0.01 0.09 0.61 -0.75 4.32 4.26 1jqiB1 LYS 682 HB2 -0.03 0.17 -0.01 -0.04 1.87 1.96 1jqiB1 LYS 682 HB3 -0.02 -0.08 0.05 -0.04 1.79 1.70 1jqiB1 LYS 682 HG2 -0.05 -0.03 -0.08 -0.04 1.46 1.27 1jqiB1 LYS 682 HG3 -0.04 -0.03 0.02 -0.04 1.46 1.38 1jqiB1 LYS 682 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 1jqiB1 LYS 682 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.63 1jqiB1 LYS 682 HE2 -0.02 -0.00 -0.11 -0.04 2.99 2.81 1jqiB1 LYS 682 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1jqiB1 LEU 683 H -0.01 0.62 -0.04 -0.55 8.37 8.39 1jqiB1 LEU 683 HA -0.04 0.04 0.61 -0.75 4.35 4.21 1jqiB1 LEU 683 HB2 -0.01 0.10 0.23 -0.04 1.64 1.92 1jqiB1 LEU 683 HB3 -0.05 -0.15 0.09 -0.04 1.64 1.49 1jqiB1 LEU 683 HG -0.01 0.10 0.08 -0.04 1.64 1.78 1jqiB1 LEU 683 HD13 0.02 -0.00 0.06 -0.04 0.93 0.97 1jqiB1 LEU 683 HD23 -0.07 0.00 0.00 -0.04 0.89 0.78 1jqiB1 GLN 684 H -0.07 0.19 0.20 -0.55 8.47 8.25 1jqiB1 GLN 684 HA -0.02 0.14 0.34 -0.75 4.36 4.06 1jqiB1 GLN 684 HB2 -0.10 0.08 0.17 -0.04 2.15 2.26 1jqiB1 GLN 684 HB3 -0.21 -0.04 0.11 -0.04 2.02 1.83 1jqiB1 GLN 684 HG2 -0.66 -0.04 -0.10 -0.04 2.40 1.57 1jqiB1 GLN 684 HG3 -0.05 0.04 0.06 -0.04 2.39 2.39 1jqiB1 GLN 684 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 1jqiB1 GLN 684 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 1jqiB1 ASN 685 H -0.12 0.11 -0.11 -0.55 8.53 7.87 1jqiB1 ASN 685 HA -0.15 0.06 0.39 -0.75 4.76 4.30 1jqiB1 ASN 685 HB2 -0.10 0.02 0.08 -0.04 2.88 2.84 1jqiB1 ASN 685 HB3 -0.06 -0.00 0.05 -0.04 2.79 2.74 1jqiB1 ASN 685 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1jqiB1 ASN 685 HD22 -0.03 -0.02 0.04 -0.04 7.74 7.69 1jqiB1 ILE 686 H -0.00 0.18 -0.33 -0.55 8.25 7.55 1jqiB1 ILE 686 HA 0.04 0.03 0.41 -0.75 4.18 3.90 1jqiB1 ILE 686 HB 0.02 0.28 0.08 -0.04 1.89 2.23 1jqiB1 ILE 686 HG12 0.01 -0.16 0.05 -0.04 1.49 1.34 1jqiB1 ILE 686 HG13 0.02 0.12 0.07 -0.04 1.21 1.38 1jqiB1 ILE 686 HG23 0.04 -0.02 -0.20 -0.04 0.93 0.70 1jqiB1 ILE 686 HD13 0.04 -0.00 -0.01 -0.04 0.88 0.87 1jqiB1 GLN 687 H 0.07 0.45 -0.19 -0.55 8.47 8.25 1jqiB1 GLN 687 HA 0.07 0.03 0.41 -0.75 4.36 4.12 1jqiB1 GLN 687 HB2 0.20 0.12 0.15 -0.04 2.15 2.58 1jqiB1 GLN 687 HB3 0.13 -0.07 0.01 -0.04 2.02 2.06 1jqiB1 GLN 687 HG2 0.05 -0.02 0.03 -0.04 2.40 2.42 1jqiB1 GLN 687 HG3 0.05 0.17 -0.11 -0.04 2.39 2.46 1jqiB1 GLN 687 HE21 0.02 -0.07 -0.08 -0.04 6.97 6.79 1jqiB1 GLN 687 HE22 0.01 0.02 -0.55 -0.04 7.69 7.14 1jqiB1 PHE 688 H 0.35 0.50 -0.15 -0.55 8.34 8.49 1jqiB1 PHE 688 HA -0.00 0.02 0.44 -0.75 4.62 4.32 1jqiB1 PHE 688 HB2 -0.00 0.10 0.16 -0.04 3.15 3.36 1jqiB1 PHE 688 HB3 -0.00 -0.04 -0.02 -0.04 3.06 2.96 1jqiB1 PHE 688 HD2 -0.01 -0.00 -0.02 -0.04 7.28 7.21 1jqiB1 PHE 688 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.31 1jqiB1 PHE 688 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.25 1jqiB1 LYS 689 H 0.14 0.48 -0.19 -0.55 8.42 8.29 1jqiB1 LYS 689 HA 0.07 0.01 0.45 -0.75 4.32 4.09 1jqiB1 LYS 689 HB2 0.06 0.14 0.16 -0.04 1.87 2.19 1jqiB1 LYS 689 HB3 0.05 -0.04 0.01 -0.04 1.79 1.77 1jqiB1 LYS 689 HG2 0.06 -0.05 0.02 -0.04 1.46 1.45 1jqiB1 LYS 689 HG3 0.08 0.03 0.07 -0.04 1.46 1.60 1jqiB1 LYS 689 HD2 0.04 -0.03 -0.18 -0.04 1.69 1.48 1jqiB1 LYS 689 HD3 0.05 0.02 0.01 -0.04 1.68 1.71 1jqiB1 LYS 689 HE2 0.03 0.01 -0.08 -0.04 2.99 2.92 1jqiB1 LYS 689 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.98 1jqiB1 LEU 690 H 0.06 0.55 -0.10 -0.55 8.37 8.33 1jqiB1 LEU 690 HA 0.02 0.00 0.39 -0.75 4.35 4.01 1jqiB1 LEU 690 HB2 0.03 0.14 0.14 -0.04 1.64 1.91 1jqiB1 LEU 690 HB3 0.02 -0.04 0.01 -0.04 1.64 1.60 1jqiB1 LEU 690 HG 0.04 0.19 0.07 -0.04 1.64 1.90 1jqiB1 LEU 690 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.86 1jqiB1 LEU 690 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 1jqiB1 ALA 691 H 0.01 0.51 -0.24 -0.55 8.40 8.13 1jqiB1 ALA 691 HA -0.03 0.02 0.42 -0.75 4.34 3.99 1jqiB1 ALA 691 HB3 -0.11 0.04 0.10 -0.04 1.41 1.40 1jqiB1 ASP 692 H -0.02 0.57 -0.11 -0.55 8.40 8.29 1jqiB1 ASP 692 HA -0.04 -0.02 0.45 -0.75 4.63 4.27 1jqiB1 ASP 692 HB2 0.01 0.13 0.19 -0.04 2.71 3.00 1jqiB1 ASP 692 HB3 -0.00 -0.06 0.01 -0.04 2.70 2.60 1jqiB1 MET 693 H 0.00 0.67 -0.15 -0.55 8.47 8.44 1jqiB1 MET 693 HA -0.00 -0.02 0.43 -0.75 4.52 4.16 1jqiB1 MET 693 HB2 0.01 0.12 0.18 -0.04 2.15 2.42 1jqiB1 MET 693 HB3 0.00 -0.06 0.02 -0.04 2.03 1.95 1jqiB1 MET 693 HG2 0.03 -0.08 0.02 -0.04 2.63 2.55 1jqiB1 MET 693 HG3 0.02 0.13 0.06 -0.04 2.56 2.73 1jqiB1 MET 693 HE3 0.03 0.02 -0.06 -0.04 2.10 2.05 1jqiB1 ALA 694 H -0.01 0.65 -0.13 -0.55 8.40 8.35 1jqiB1 ALA 694 HA -0.03 -0.00 0.41 -0.75 4.34 3.97 1jqiB1 ALA 694 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 1jqiB1 LEU 695 H -0.04 0.62 -0.08 -0.55 8.37 8.33 1jqiB1 LEU 695 HA -0.05 -0.01 0.42 -0.75 4.35 3.95 1jqiB1 LEU 695 HB2 -0.05 0.06 0.13 -0.04 1.64 1.74 1jqiB1 LEU 695 HB3 -0.04 0.08 0.18 -0.04 1.64 1.82 1jqiB1 LEU 695 HG -0.05 -0.05 0.02 -0.04 1.64 1.52 1jqiB1 LEU 695 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.83 1jqiB1 LEU 695 HD23 -0.04 -0.01 -0.31 -0.04 0.89 0.49 1jqiB1 ALA 696 H -0.04 0.60 -0.10 -0.55 8.40 8.31 1jqiB1 ALA 696 HA -0.04 -0.01 0.40 -0.75 4.34 3.93 1jqiB1 ALA 696 HB3 -0.03 0.02 0.11 -0.04 1.41 1.48 1jqiB1 LEU 697 H -0.06 0.47 -0.28 -0.55 8.37 7.96 1jqiB1 LEU 697 HA -0.09 0.03 0.51 -0.75 4.35 4.06 1jqiB1 LEU 697 HB2 -0.06 0.02 0.04 -0.04 1.64 1.60 1jqiB1 LEU 697 HB3 -0.07 0.13 0.16 -0.04 1.64 1.82 1jqiB1 LEU 697 HG -0.14 -0.02 -0.27 -0.04 1.64 1.16 1jqiB1 LEU 697 HD13 -0.11 -0.02 0.01 -0.04 0.93 0.77 1jqiB1 LEU 697 HD23 -0.05 0.00 -0.15 -0.04 0.89 0.65 1jqiB1 GLU 698 H -0.11 0.68 0.07 -0.55 8.60 8.70 1jqiB1 GLU 698 HA -0.31 0.01 0.45 -0.75 4.29 3.69 1jqiB1 GLU 698 HB2 -0.10 0.08 0.10 -0.04 2.09 2.13 1jqiB1 GLU 698 HB3 -0.16 -0.06 0.05 -0.04 1.99 1.79 1jqiB1 GLU 698 HG2 -0.12 -0.06 0.01 -0.04 2.34 2.13 1jqiB1 GLU 698 HG3 -0.07 0.26 0.12 -0.04 2.34 2.60 1jqiB1 SER 699 H -0.11 0.54 -0.26 -0.55 8.46 8.09 1jqiB1 SER 699 HA -0.10 -0.00 0.42 -0.75 4.49 4.05 1jqiB1 SER 699 HB2 -0.06 0.14 0.13 -0.04 3.95 4.11 1jqiB1 SER 699 HB3 -0.07 0.09 0.12 -0.04 3.93 4.04 1jqiB1 ALA 700 H -0.10 0.52 -0.18 -0.55 8.40 8.09 1jqiB1 ALA 700 HA -0.07 -0.01 0.44 -0.75 4.34 3.94 1jqiB1 ALA 700 HB3 -0.07 0.04 0.02 -0.04 1.41 1.36 1jqiB1 ARG 701 H -0.24 0.44 -0.38 -0.55 8.46 7.72 1jqiB1 ARG 701 HA -0.28 0.03 0.48 -0.75 4.34 3.81 1jqiB1 ARG 701 HB2 -0.45 0.09 0.09 -0.04 1.90 1.59 1jqiB1 ARG 701 HB3 -0.60 0.14 0.14 -0.04 1.80 1.45 1jqiB1 ARG 701 HG2 -1.71 -0.07 -0.20 -0.04 1.67 -0.34 1jqiB1 ARG 701 HG3 -0.73 -0.04 0.02 -0.04 1.67 0.88 1jqiB1 ARG 701 HD2 -1.45 0.02 -0.06 -0.04 3.22 1.69 1jqiB1 ARG 701 HD3 -1.26 -0.05 -0.07 -0.04 3.22 1.81 1jqiB1 LEU 702 H -0.28 0.53 -0.14 -0.55 8.37 7.93 1jqiB1 LEU 702 HA -0.23 -0.02 0.42 -0.75 4.35 3.77 1jqiB1 LEU 702 HB2 -0.11 0.17 0.14 -0.04 1.64 1.81 1jqiB1 LEU 702 HB3 -0.06 -0.06 0.03 -0.04 1.64 1.50 1jqiB1 LEU 702 HG -0.22 0.31 0.11 -0.04 1.64 1.79 1jqiB1 LEU 702 HD13 -0.07 -0.01 0.00 -0.04 0.93 0.81 1jqiB1 LEU 702 HD23 -0.22 -0.03 -0.01 -0.04 0.89 0.59 1jqiB1 LEU 703 H -0.08 0.39 -0.26 -0.55 8.37 7.87 1jqiB1 LEU 703 HA 0.01 0.02 0.44 -0.75 4.35 4.07 1jqiB1 LEU 703 HB2 -0.03 0.16 0.13 -0.04 1.64 1.86 1jqiB1 LEU 703 HB3 0.00 -0.06 -0.05 -0.04 1.64 1.50 1jqiB1 LEU 703 HG -0.03 0.11 0.04 -0.04 1.64 1.71 1jqiB1 LEU 703 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1jqiB1 LEU 703 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1jqiB1 THR 704 H -0.03 0.48 -0.22 -0.55 8.28 7.97 1jqiB1 THR 704 HA 0.08 0.00 0.45 -0.75 4.39 4.16 1jqiB1 THR 704 HB 0.05 0.12 0.17 -0.04 4.32 4.62 1jqiB1 THR 704 HG23 0.12 -0.03 -0.10 -0.04 1.22 1.18 1jqiB1 TRP 705 H 0.21 0.72 -0.03 -0.55 7.97 8.32 1jqiB1 TRP 705 HA -0.01 -0.03 0.44 -0.75 4.62 4.27 1jqiB1 TRP 705 HB2 -0.03 0.12 0.14 -0.04 3.23 3.43 1jqiB1 TRP 705 HB3 -0.02 -0.07 0.00 -0.04 3.23 3.10 1jqiB1 TRP 705 HD1 -0.04 -0.07 -0.10 -0.04 7.22 6.97 1jqiB1 TRP 705 HE1 -0.04 0.01 -0.09 -0.04 10.20 10.04 1jqiB1 TRP 705 HE3 0.00 -0.00 -0.03 -0.04 7.59 7.52 1jqiB1 TRP 705 HZ2 0.12 0.03 -0.04 -0.04 7.44 7.50 1jqiB1 TRP 705 HZ3 0.08 -0.10 -0.04 -0.04 7.13 7.03 1jqiB1 TRP 705 HH2 0.26 -0.00 -0.06 -0.04 7.19 7.35 1jqiB1 ARG 706 H 0.16 0.52 -0.34 -0.55 8.46 8.24 1jqiB1 ARG 706 HA 0.09 -0.01 0.41 -0.75 4.34 4.08 1jqiB1 ARG 706 HB2 0.06 0.07 0.13 -0.04 1.90 2.13 1jqiB1 ARG 706 HB3 0.06 0.17 0.19 -0.04 1.80 2.18 1jqiB1 ARG 706 HG2 0.05 -0.04 -0.26 -0.04 1.67 1.38 1jqiB1 ARG 706 HG3 0.04 -0.04 0.02 -0.04 1.67 1.65 1jqiB1 ARG 706 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.17 1jqiB1 ARG 706 HD3 0.03 0.01 -0.01 -0.04 3.22 3.21 1jqiB1 ALA 707 H 0.08 0.58 -0.09 -0.55 8.40 8.43 1jqiB1 ALA 707 HA 0.07 -0.03 0.36 -0.75 4.34 4.00 1jqiB1 ALA 707 HB3 0.10 0.06 -0.02 -0.04 1.41 1.52 1jqiB1 ALA 708 H 0.08 0.52 -0.25 -0.55 8.40 8.20 1jqiB1 ALA 708 HA 0.02 0.02 0.37 -0.75 4.34 3.99 1jqiB1 ALA 708 HB3 0.06 -0.00 -0.10 -0.04 1.41 1.32 1jqiB1 MET 709 H 0.01 0.68 -0.08 -0.55 8.47 8.53 1jqiB1 MET 709 HA -0.05 -0.07 0.46 -0.75 4.52 4.11 1jqiB1 MET 709 HB2 0.01 0.15 0.16 -0.04 2.15 2.43 1jqiB1 MET 709 HB3 -0.02 -0.02 0.02 -0.04 2.03 1.96 1jqiB1 MET 709 HG2 -0.09 -0.11 0.04 -0.04 2.63 2.43 1jqiB1 MET 709 HG3 -0.04 0.15 0.09 -0.04 2.56 2.71 1jqiB1 MET 709 HE3 0.13 0.00 -0.15 -0.04 2.10 2.04 1jqiB1 LEU 710 H -0.03 0.57 -0.18 -0.55 8.37 8.18 1jqiB1 LEU 710 HA -0.01 0.03 0.40 -0.75 4.35 4.03 1jqiB1 LEU 710 HB2 0.03 0.07 0.11 -0.04 1.64 1.81 1jqiB1 LEU 710 HB3 0.08 0.06 -0.15 -0.04 1.64 1.60 1jqiB1 LEU 710 HG 0.03 0.16 0.02 -0.04 1.64 1.82 1jqiB1 LEU 710 HD13 0.07 0.01 -0.01 -0.04 0.93 0.96 1jqiB1 LEU 710 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.84 1jqiB1 LYS 711 H -0.31 0.51 -0.17 -0.55 8.42 7.90 1jqiB1 LYS 711 HA -0.58 0.07 0.38 -0.75 4.32 3.44 1jqiB1 LYS 711 HB2 -1.14 0.11 0.16 -0.04 1.87 0.96 1jqiB1 LYS 711 HB3 -0.48 0.05 0.19 -0.04 1.79 1.50 1jqiB1 LYS 711 HG2 -1.26 -0.00 0.04 -0.04 1.46 0.19 1jqiB1 LYS 711 HG3 -1.14 -0.04 0.01 -0.04 1.46 0.26 1jqiB1 LYS 711 HD2 -0.57 -0.10 -0.14 -0.04 1.69 0.84 1jqiB1 LYS 711 HD3 -0.39 0.03 -0.15 -0.04 1.68 1.13 1jqiB1 LYS 711 HE2 -0.38 0.03 -0.02 -0.04 2.99 2.58 1jqiB1 LYS 711 HE3 -1.15 -0.04 -0.02 -0.04 2.99 1.73 1jqiB1 ASP 712 H -0.15 0.46 -0.14 -0.55 8.40 8.03 1jqiB1 ASP 712 HA -0.10 0.03 0.44 -0.75 4.63 4.25 1jqiB1 ASP 712 HB2 -0.05 0.11 0.18 -0.04 2.71 2.90 1jqiB1 ASP 712 HB3 -0.04 0.01 0.05 -0.04 2.70 2.68 1jqiB1 ASN 713 H -0.06 0.41 -0.31 -0.55 8.53 8.01 1jqiB1 ASN 713 HA -0.03 0.07 0.65 -0.75 4.76 4.70 1jqiB1 ASN 713 HB2 -0.02 0.04 0.12 -0.04 2.88 2.98 1jqiB1 ASN 713 HB3 -0.01 -0.05 0.13 -0.04 2.79 2.82 1jqiB1 ASN 713 HD21 -0.02 -0.08 -0.02 -0.04 7.03 6.88 1jqiB1 ASN 713 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 1jqiB1 LYS 714 H -0.06 0.35 -0.53 -0.55 8.42 7.62 1jqiB1 LYS 714 HA 0.00 0.05 0.33 -0.75 4.32 3.94 1jqiB1 LYS 714 HB2 -0.01 0.13 -0.25 -0.04 1.87 1.70 1jqiB1 LYS 714 HB3 -0.00 -0.08 0.25 -0.04 1.79 1.91 1jqiB1 LYS 714 HG2 -0.03 -0.06 -0.01 -0.04 1.46 1.32 1jqiB1 LYS 714 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.41 1jqiB1 LYS 714 HD2 -0.05 0.11 -0.14 -0.04 1.69 1.57 1jqiB1 LYS 714 HD3 -0.04 0.01 -0.11 -0.04 1.68 1.50 1jqiB1 LYS 714 HE2 -0.06 -0.02 0.06 -0.04 2.99 2.92 1jqiB1 LYS 714 HE3 -0.05 -0.07 0.02 -0.04 2.99 2.85 1jqiB1 LYS 715 H 0.04 0.55 -0.03 -0.55 8.42 8.42 1jqiB1 LYS 715 HA 0.04 0.16 0.78 -0.75 4.32 4.55 1jqiB1 LYS 715 HB2 0.05 -0.08 -0.01 -0.04 1.87 1.79 1jqiB1 LYS 715 HB3 0.04 -0.00 0.09 -0.04 1.79 1.87 1jqiB1 LYS 715 HG2 0.01 0.08 -0.36 -0.04 1.46 1.15 1jqiB1 LYS 715 HG3 0.01 -0.08 -0.04 -0.04 1.46 1.31 1jqiB1 LYS 715 HD2 0.02 -0.06 0.02 -0.04 1.69 1.62 1jqiB1 LYS 715 HD3 0.01 0.11 -0.03 -0.04 1.68 1.73 1jqiB1 LYS 715 HE2 0.00 0.13 -0.03 -0.04 2.99 3.05 1jqiB1 LYS 715 HE3 0.00 -0.08 -0.01 -0.04 2.99 2.86 1jqiB1 PRO 716 HA -0.00 0.04 0.47 -0.51 4.44 4.44 1jqiB1 PRO 716 HB2 0.02 -0.02 0.05 -0.04 2.28 2.28 1jqiB1 PRO 716 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 1jqiB1 PRO 716 HG2 0.02 0.05 0.09 -0.04 2.03 2.15 1jqiB1 PRO 716 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 1jqiB1 PRO 716 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 1jqiB1 PRO 716 HD3 0.03 0.20 0.22 -0.04 3.65 4.06 1jqiB1 PHE 717 H -0.39 0.07 0.19 -0.55 8.34 7.65 1jqiB1 PHE 717 HA -0.04 0.11 0.66 -0.75 4.62 4.60 1jqiB1 PHE 717 HB2 -0.03 -0.07 0.17 -0.04 3.15 3.18 1jqiB1 PHE 717 HB3 -0.03 0.14 -0.29 -0.04 3.06 2.84 1jqiB1 PHE 717 HD2 -0.05 0.17 -0.08 -0.04 7.28 7.28 1jqiB1 PHE 717 HE2 -0.09 0.07 -0.26 -0.04 7.38 7.07 1jqiB1 PHE 717 HZ -0.14 0.05 -0.07 -0.04 7.32 7.11 1jqiB1 THR 718 H -0.36 0.11 0.14 -0.55 8.28 7.62 1jqiB1 THR 718 HA -0.34 0.15 0.44 -0.75 4.39 3.89 1jqiB1 THR 718 HB -0.57 -0.04 0.14 -0.04 4.32 3.81 1jqiB1 THR 718 HG23 -0.26 0.03 -0.11 -0.04 1.22 0.84 1jqiB1 LYS 719 H -0.35 0.12 -0.08 -0.55 8.42 7.56 1jqiB1 LYS 719 HA -0.18 0.12 0.39 -0.75 4.32 3.89 1jqiB1 LYS 719 HB2 -0.14 0.05 0.07 -0.04 1.87 1.81 1jqiB1 LYS 719 HB3 -0.09 -0.02 0.05 -0.04 1.79 1.70 1jqiB1 LYS 719 HG2 -0.01 0.01 -0.32 -0.04 1.46 1.10 1jqiB1 LYS 719 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.38 1jqiB1 LYS 719 HD2 0.07 0.07 -0.03 -0.04 1.69 1.75 1jqiB1 LYS 719 HD3 0.06 0.02 -0.10 -0.04 1.68 1.61 1jqiB1 LYS 719 HE2 0.03 -0.03 -0.08 -0.04 2.99 2.87 1jqiB1 LYS 719 HE3 0.04 0.04 -0.06 -0.04 2.99 2.98 1jqiB1 GLU 720 H -0.02 0.08 -0.25 -0.55 8.60 7.86 1jqiB1 GLU 720 HA 0.02 0.05 0.37 -0.75 4.29 3.98 1jqiB1 GLU 720 HB2 0.10 0.05 0.07 -0.04 2.09 2.27 1jqiB1 GLU 720 HB3 0.07 0.02 -0.00 -0.04 1.99 2.03 1jqiB1 GLU 720 HG2 0.05 0.06 -0.03 -0.04 2.34 2.38 1jqiB1 GLU 720 HG3 0.03 -0.00 -0.01 -0.04 2.34 2.32 1jqiB1 SER 721 H 0.05 0.51 -0.33 -0.55 8.46 8.15 1jqiB1 SER 721 HA 0.11 -0.00 0.49 -0.75 4.49 4.33 1jqiB1 SER 721 HB2 0.35 0.04 0.15 -0.04 3.95 4.45 1jqiB1 SER 721 HB3 0.04 0.06 0.23 -0.04 3.93 4.22 1jqiB1 ALA 722 H -0.03 0.47 -0.11 -0.55 8.40 8.19 1jqiB1 ALA 722 HA 0.00 0.06 0.46 -0.75 4.34 4.11 1jqiB1 ALA 722 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 1jqiB1 MET 723 H 0.00 0.53 -0.13 -0.55 8.47 8.32 1jqiB1 MET 723 HA 0.01 0.01 0.40 -0.75 4.52 4.18 1jqiB1 MET 723 HB2 0.01 0.11 0.12 -0.04 2.15 2.36 1jqiB1 MET 723 HB3 0.01 -0.04 -0.01 -0.04 2.03 1.95 1jqiB1 MET 723 HG2 0.01 -0.05 0.01 -0.04 2.63 2.56 1jqiB1 MET 723 HG3 0.00 0.21 0.01 -0.04 2.56 2.75 1jqiB1 MET 723 HE3 0.02 -0.00 -0.04 -0.04 2.10 2.04 1jqiB1 ALA 724 H 0.02 0.47 -0.25 -0.55 8.40 8.10 1jqiB1 ALA 724 HA 0.00 -0.01 0.37 -0.75 4.34 3.95 1jqiB1 ALA 724 HB3 0.04 0.05 -0.02 -0.04 1.41 1.44 1jqiB1 LYS 725 H 0.02 0.53 -0.11 -0.55 8.42 8.31 1jqiB1 LYS 725 HA 0.02 -0.04 0.40 -0.75 4.32 3.95 1jqiB1 LYS 725 HB2 0.03 0.10 0.15 -0.04 1.87 2.10 1jqiB1 LYS 725 HB3 0.02 0.03 0.12 -0.04 1.79 1.92 1jqiB1 LYS 725 HG2 0.03 -0.11 0.03 -0.04 1.46 1.37 1jqiB1 LYS 725 HG3 0.02 -0.02 0.08 -0.04 1.46 1.50 1jqiB1 LYS 725 HD2 0.02 -0.03 -0.16 -0.04 1.69 1.48 1jqiB1 LYS 725 HD3 0.03 -0.10 -0.22 -0.04 1.68 1.35 1jqiB1 LYS 725 HE2 0.08 -0.11 -0.01 -0.04 2.99 2.91 1jqiB1 LYS 725 HE3 0.03 0.04 -0.11 -0.04 2.99 2.91 1jqiB1 LEU 726 H 0.01 0.53 -0.24 -0.55 8.37 8.12 1jqiB1 LEU 726 HA 0.01 0.03 0.44 -0.75 4.35 4.07 1jqiB1 LEU 726 HB2 0.01 0.01 0.11 -0.04 1.64 1.72 1jqiB1 LEU 726 HB3 0.00 0.09 0.20 -0.04 1.64 1.90 1jqiB1 LEU 726 HG -0.00 -0.01 -0.23 -0.04 1.64 1.36 1jqiB1 LEU 726 HD13 0.00 -0.02 0.07 -0.04 0.93 0.94 1jqiB1 LEU 726 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 1jqiB1 ALA 727 H -0.00 0.73 0.08 -0.55 8.40 8.66 1jqiB1 ALA 727 HA -0.01 -0.02 0.41 -0.75 4.34 3.97 1jqiB1 ALA 727 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1jqiB1 ALA 728 H -0.01 0.66 -0.16 -0.55 8.40 8.34 1jqiB1 ALA 728 HA -0.03 0.02 0.49 -0.75 4.34 4.06 1jqiB1 ALA 728 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1jqiB1 SER 729 H 0.00 0.62 -0.08 -0.55 8.46 8.46 1jqiB1 SER 729 HA 0.01 -0.02 0.42 -0.75 4.49 4.14 1jqiB1 SER 729 HB2 0.01 -0.18 -0.45 -0.04 3.95 3.29 1jqiB1 SER 729 HB3 0.03 0.16 0.07 -0.04 3.93 4.14 1jqiB1 GLU 730 H -0.00 0.59 -0.15 -0.55 8.60 8.49 1jqiB1 GLU 730 HA -0.01 0.02 0.47 -0.75 4.29 4.02 1jqiB1 GLU 730 HB2 -0.01 0.14 0.11 -0.04 2.09 2.29 1jqiB1 GLU 730 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 1jqiB1 GLU 730 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.26 1jqiB1 GLU 730 HG3 -0.01 0.12 0.07 -0.04 2.34 2.49 1jqiB1 ALA 731 H -0.01 0.40 -0.34 -0.55 8.40 7.91 1jqiB1 ALA 731 HA -0.00 -0.00 0.51 -0.75 4.34 4.09 1jqiB1 ALA 731 HB3 -0.03 0.05 0.07 -0.04 1.41 1.46 1jqiB1 ALA 732 H -0.00 0.61 -0.13 -0.55 8.40 8.34 1jqiB1 ALA 732 HA 0.00 -0.03 0.38 -0.75 4.34 3.94 1jqiB1 ALA 732 HB3 0.00 0.06 0.13 -0.04 1.41 1.56 1jqiB1 THR 733 H 0.02 0.37 -0.32 -0.55 8.28 7.80 1jqiB1 THR 733 HA 0.11 0.06 0.48 -0.75 4.39 4.28 1jqiB1 THR 733 HB 0.01 0.09 0.09 -0.04 4.32 4.47 1jqiB1 THR 733 HG23 0.05 -0.01 -0.13 -0.04 1.22 1.08 1jqiB1 ALA 734 H 0.04 0.46 -0.13 -0.55 8.40 8.22 1jqiB1 ALA 734 HA 0.06 0.02 0.45 -0.75 4.34 4.12 1jqiB1 ALA 734 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1jqiB1 ILE 735 H 0.05 0.82 -0.02 -0.55 8.25 8.55 1jqiB1 ILE 735 HA 0.05 0.01 0.44 -0.75 4.18 3.93 1jqiB1 ILE 735 HB 0.01 0.06 0.12 -0.04 1.89 2.03 1jqiB1 ILE 735 HG12 0.01 -0.08 0.08 -0.04 1.49 1.45 1jqiB1 ILE 735 HG13 0.01 0.13 0.14 -0.04 1.21 1.45 1jqiB1 ILE 735 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 1jqiB1 ILE 735 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 1jqiB1 SER 736 H 0.10 0.56 -0.18 -0.55 8.46 8.39 1jqiB1 SER 736 HA 0.10 -0.00 0.42 -0.75 4.49 4.25 1jqiB1 SER 736 HB2 0.24 -0.11 -0.13 -0.04 3.95 3.91 1jqiB1 SER 736 HB3 0.13 0.05 0.00 -0.04 3.93 4.07 1jqiB1 HIS 737 H 0.24 0.44 -0.43 -0.55 8.41 8.11 1jqiB1 HIS 737 HA -0.36 0.02 0.46 -0.75 4.63 3.99 1jqiB1 HIS 737 HB2 0.27 0.08 0.15 -0.04 3.26 3.72 1jqiB1 HIS 737 HB3 0.07 0.14 0.21 -0.04 3.20 3.57 1jqiB1 HIS 737 HD2 0.11 -0.00 0.01 -0.04 6.97 7.04 1jqiB1 HIS 737 HE1 -0.01 -0.03 -0.06 -0.04 7.75 7.61 1jqiB1 GLN 738 H 0.14 0.53 -0.11 -0.55 8.47 8.49 1jqiB1 GLN 738 HA 0.06 -0.01 0.46 -0.75 4.36 4.12 1jqiB1 GLN 738 HB2 0.07 0.14 0.15 -0.04 2.15 2.47 1jqiB1 GLN 738 HB3 0.05 -0.06 -0.02 -0.04 2.02 1.95 1jqiB1 GLN 738 HG2 0.13 0.13 0.07 -0.04 2.40 2.69 1jqiB1 GLN 738 HG3 0.07 -0.03 0.01 -0.04 2.39 2.40 1jqiB1 GLN 738 HE21 0.16 -0.02 -0.03 -0.04 6.97 7.04 1jqiB1 GLN 738 HE22 0.44 0.01 -0.14 -0.04 7.69 7.96 1jqiB1 ALA 739 H 0.02 0.47 -0.29 -0.55 8.40 8.06 1jqiB1 ALA 739 HA 0.02 0.01 0.44 -0.75 4.34 4.05 1jqiB1 ALA 739 HB3 0.05 0.04 0.08 -0.04 1.41 1.54 1jqiB1 ILE 740 H -0.12 0.46 -0.24 -0.55 8.25 7.80 1jqiB1 ILE 740 HA -0.11 -0.03 0.38 -0.75 4.18 3.67 1jqiB1 ILE 740 HB -0.37 0.22 0.16 -0.04 1.89 1.87 1jqiB1 ILE 740 HG12 -0.12 0.04 -0.06 -0.04 1.49 1.31 1jqiB1 ILE 740 HG13 -0.14 0.10 0.01 -0.04 1.21 1.14 1jqiB1 ILE 740 HG23 -0.15 -0.04 -0.27 -0.04 0.93 0.43 1jqiB1 ILE 740 HD13 -0.39 -0.03 -0.02 -0.04 0.88 0.40 1jqiB1 GLN 741 H -0.17 0.39 -0.19 -0.55 8.47 7.95 1jqiB1 GLN 741 HA -0.10 -0.00 0.36 -0.75 4.36 3.87 1jqiB1 GLN 741 HB2 -0.13 0.07 0.12 -0.04 2.15 2.17 1jqiB1 GLN 741 HB3 -0.02 0.11 0.12 -0.04 2.02 2.20 1jqiB1 GLN 741 HG2 0.02 -0.03 -0.02 -0.04 2.40 2.34 1jqiB1 GLN 741 HG3 -0.01 -0.01 -0.08 -0.04 2.39 2.25 1jqiB1 GLN 741 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.89 1jqiB1 GLN 741 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 1jqiB1 ILE 742 H -0.02 0.59 -0.17 -0.55 8.25 8.09 1jqiB1 ILE 742 HA 0.04 -0.01 0.40 -0.75 4.18 3.85 1jqiB1 ILE 742 HB 0.03 0.10 0.16 -0.04 1.89 2.14 1jqiB1 ILE 742 HG12 0.05 -0.08 0.03 -0.04 1.49 1.44 1jqiB1 ILE 742 HG13 0.03 0.09 0.07 -0.04 1.21 1.36 1jqiB1 ILE 742 HG23 0.12 -0.01 -0.05 -0.04 0.93 0.95 1jqiB1 ILE 742 HD13 0.05 -0.03 -0.07 -0.04 0.88 0.79 1jqiB1 LEU 743 H -0.08 0.42 -0.31 -0.55 8.37 7.85 1jqiB1 LEU 743 HA -0.32 0.07 0.54 -0.75 4.35 3.90 1jqiB1 LEU 743 HB2 -0.21 0.16 0.10 -0.04 1.64 1.64 1jqiB1 LEU 743 HB3 -0.39 -0.22 -0.16 -0.04 1.64 0.84 1jqiB1 LEU 743 HG -1.34 -0.03 -0.01 -0.04 1.64 0.22 1jqiB1 LEU 743 HD13 -0.11 0.07 -0.11 -0.04 0.93 0.74 1jqiB1 LEU 743 HD23 -0.25 -0.02 -0.11 -0.04 0.89 0.47 1jqiB1 GLY 744 H -0.05 0.38 -0.37 -0.55 8.43 7.84 1jqiB1 GLY 744 HA2 -0.03 0.10 0.32 -0.51 4.01 3.89 1jqiB1 GLY 744 HA3 0.01 -0.01 0.45 -0.51 4.01 3.95 1jqiB1 GLY 745 H 0.00 0.16 0.22 -0.55 8.43 8.27 1jqiB1 GLY 745 HA2 -0.01 0.05 0.39 -0.51 4.01 3.93 1jqiB1 GLY 745 HA3 0.00 0.04 0.37 -0.51 4.01 3.91 1jqiB1 MET 746 H -0.02 0.33 -0.18 -0.55 8.47 8.05 1jqiB1 MET 746 HA -0.02 0.00 0.39 -0.75 4.52 4.14 1jqiB1 MET 746 HB2 -0.22 0.22 0.08 -0.04 2.15 2.19 1jqiB1 MET 746 HB3 -0.17 -0.03 0.04 -0.04 2.03 1.84 1jqiB1 MET 746 HG2 0.06 -0.04 0.07 -0.04 2.63 2.68 1jqiB1 MET 746 HG3 0.12 0.04 0.05 -0.04 2.56 2.73 1jqiB1 MET 746 HE3 0.02 0.00 -0.01 -0.04 2.10 2.08 1jqiB1 GLY 747 H -0.08 0.55 -0.71 -0.55 8.43 7.65 1jqiB1 GLY 747 HA2 -0.11 -0.00 0.53 -0.51 4.01 3.91 1jqiB1 GLY 747 HA3 -0.09 0.12 0.30 -0.51 4.01 3.83 1jqiB1 TYR 748 H 0.08 0.46 -0.26 -0.55 8.29 8.02 1jqiB1 TYR 748 HA -0.07 0.14 0.76 -0.75 4.56 4.64 1jqiB1 TYR 748 HB2 -0.06 0.01 0.03 -0.04 3.06 3.00 1jqiB1 TYR 748 HB3 -0.04 0.04 0.04 -0.04 2.98 2.97 1jqiB1 TYR 748 HD2 -0.05 0.01 -0.01 -0.04 7.15 7.06 1jqiB1 TYR 748 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.80 1jqiB1 VAL 749 H -0.01 0.23 -0.21 -0.55 8.24 7.69 1jqiB1 VAL 749 HA -0.08 0.23 1.01 -0.75 4.13 4.53 1jqiB1 VAL 749 HB -0.02 -0.09 0.10 -0.04 2.12 2.07 1jqiB1 VAL 749 HG13 0.03 0.03 -0.07 -0.04 0.97 0.92 1jqiB1 VAL 749 HG23 -0.02 -0.02 0.05 -0.04 0.95 0.92 1jqiB1 THR 750 H -0.06 0.16 0.16 -0.55 8.28 7.99 1jqiB1 THR 750 HA -0.08 0.14 0.39 -0.75 4.39 4.09 1jqiB1 THR 750 HB -0.05 0.03 0.11 -0.04 4.32 4.37 1jqiB1 THR 750 HG23 -0.07 0.01 0.06 -0.04 1.22 1.18 1jqiB1 GLU 751 H -0.04 -0.03 -0.41 -0.55 8.60 7.58 1jqiB1 GLU 751 HA -0.03 0.05 0.39 -0.75 4.29 3.95 1jqiB1 GLU 751 HB2 -0.02 0.04 -0.01 -0.04 2.09 2.06 1jqiB1 GLU 751 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 1jqiB1 GLU 751 HG2 -0.02 0.02 0.02 -0.04 2.34 2.32 1jqiB1 GLU 751 HG3 -0.02 -0.13 0.03 -0.04 2.34 2.18 1jqiB1 MET 752 H -0.07 0.31 -0.18 -0.55 8.47 7.99 1jqiB1 MET 752 HA -0.06 0.20 0.85 -0.75 4.52 4.75 1jqiB1 MET 752 HB2 -0.10 0.19 0.15 -0.04 2.15 2.34 1jqiB1 MET 752 HB3 -0.11 -0.13 0.11 -0.04 2.03 1.86 1jqiB1 MET 752 HG2 -0.06 -0.08 -0.07 -0.04 2.63 2.38 1jqiB1 MET 752 HG3 -0.15 -0.02 -0.03 -0.04 2.56 2.32 1jqiB1 MET 752 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06 1jqiB1 PRO 753 HA -0.29 0.14 0.66 -0.51 4.44 4.45 1jqiB1 PRO 753 HB2 -0.81 -0.00 0.06 -0.04 2.28 1.49 1jqiB1 PRO 753 HB3 -0.20 0.08 0.09 -0.04 2.02 1.94 1jqiB1 PRO 753 HG2 -0.12 0.02 0.03 -0.04 2.03 1.91 1jqiB1 PRO 753 HG3 -0.01 0.10 0.08 -0.04 2.03 2.16 1jqiB1 PRO 753 HD2 -0.07 0.08 0.24 -0.04 3.68 3.90 1jqiB1 PRO 753 HD3 -0.06 0.22 0.20 -0.04 3.65 3.97 1jqiB1 ALA 754 H -0.19 0.18 -0.16 -0.55 8.40 7.69 1jqiB1 ALA 754 HA -0.01 0.03 0.35 -0.75 4.34 3.96 1jqiB1 ALA 754 HB3 -0.05 0.04 0.01 -0.04 1.41 1.37 1jqiB1 GLU 755 H -0.13 0.25 -0.25 -0.55 8.60 7.93 1jqiB1 GLU 755 HA -0.00 0.07 0.44 -0.75 4.29 4.05 1jqiB1 GLU 755 HB2 -0.09 -0.03 0.01 -0.04 2.09 1.94 1jqiB1 GLU 755 HB3 -0.10 0.24 -0.01 -0.04 1.99 2.07 1jqiB1 GLU 755 HG2 -0.12 -0.01 -0.43 -0.04 2.34 1.74 1jqiB1 GLU 755 HG3 -0.12 0.03 -0.11 -0.04 2.34 2.11 1jqiB1 ARG 756 H -0.18 0.28 -0.27 -0.55 8.46 7.74 1jqiB1 ARG 756 HA -0.03 0.07 0.50 -0.75 4.34 4.12 1jqiB1 ARG 756 HB2 -0.12 0.05 0.12 -0.04 1.90 1.91 1jqiB1 ARG 756 HB3 -0.22 0.15 0.11 -0.04 1.80 1.80 1jqiB1 ARG 756 HG2 -0.00 -0.14 0.11 -0.04 1.67 1.59 1jqiB1 ARG 756 HG3 -0.03 0.04 0.06 -0.04 1.67 1.71 1jqiB1 ARG 756 HD2 0.04 -0.05 -0.07 -0.04 3.22 3.11 1jqiB1 ARG 756 HD3 0.01 -0.07 0.02 -0.04 3.22 3.13 1jqiB1 TYR 757 H -0.18 0.50 -0.09 -0.55 8.29 7.96 1jqiB1 TYR 757 HA 0.03 -0.03 0.43 -0.75 4.56 4.23 1jqiB1 TYR 757 HB2 0.04 0.17 0.16 -0.04 3.06 3.39 1jqiB1 TYR 757 HB3 0.04 -0.01 0.04 -0.04 2.98 3.01 1jqiB1 TYR 757 HD2 0.01 -0.07 -0.03 -0.04 7.15 7.02 1jqiB1 TYR 757 HE2 0.01 0.03 -0.08 -0.04 6.85 6.76 1jqiB1 TYR 758 H 0.24 0.51 -0.21 -0.55 8.29 8.28 1jqiB1 TYR 758 HA 0.06 -0.00 0.34 -0.75 4.56 4.21 1jqiB1 TYR 758 HB2 0.03 0.12 0.08 -0.04 3.06 3.25 1jqiB1 TYR 758 HB3 0.01 0.16 0.12 -0.04 2.98 3.23 1jqiB1 TYR 758 HD2 0.05 0.00 -0.06 -0.04 7.15 7.10 1jqiB1 TYR 758 HE2 0.14 0.01 -0.00 -0.04 6.85 6.96 1jqiB1 ARG 759 H 0.10 0.44 -0.19 -0.55 8.46 8.26 1jqiB1 ARG 759 HA -0.11 0.01 0.39 -0.75 4.34 3.88 1jqiB1 ARG 759 HB2 0.00 0.04 0.23 -0.04 1.90 2.13 1jqiB1 ARG 759 HB3 -0.03 0.05 -0.12 -0.04 1.80 1.66 1jqiB1 ARG 759 HG2 -0.02 -0.09 0.02 -0.04 1.67 1.54 1jqiB1 ARG 759 HG3 0.04 0.20 0.11 -0.04 1.67 1.98 1jqiB1 ARG 759 HD2 -0.02 0.37 0.14 -0.04 3.22 3.67 1jqiB1 ARG 759 HD3 -0.02 -0.07 0.03 -0.04 3.22 3.12 1jqiB1 ASP 760 H 0.04 0.76 -0.01 -0.55 8.40 8.64 1jqiB1 ASP 760 HA -0.03 -0.13 0.46 -0.75 4.63 4.18 1jqiB1 ASP 760 HB2 0.09 0.18 0.17 -0.04 2.71 3.11 1jqiB1 ASP 760 HB3 0.04 -0.06 0.05 -0.04 2.70 2.69 1jqiB1 ALA 761 H 0.03 0.71 -0.18 -0.55 8.40 8.42 1jqiB1 ALA 761 HA -0.00 -0.03 0.37 -0.75 4.34 3.92 1jqiB1 ALA 761 HB3 0.03 0.01 -0.10 -0.04 1.41 1.31 1jqiB1 ARG 762 H -0.12 0.42 -0.35 -0.55 8.46 7.86 1jqiB1 ARG 762 HA -0.12 0.01 0.30 -0.75 4.34 3.77 1jqiB1 ARG 762 HB2 -0.25 0.13 0.13 -0.04 1.90 1.87 1jqiB1 ARG 762 HB3 -0.16 0.09 0.06 -0.04 1.80 1.75 1jqiB1 ARG 762 HG2 -0.15 -0.01 -0.02 -0.04 1.67 1.46 1jqiB1 ARG 762 HG3 -0.13 -0.07 -0.12 -0.04 1.67 1.31 1jqiB1 ARG 762 HD2 -0.13 -0.02 0.08 -0.04 3.22 3.12 1jqiB1 ARG 762 HD3 -0.20 0.04 0.02 -0.04 3.22 3.04 1jqiB1 ILE 763 H -0.16 0.35 -0.31 -0.55 8.25 7.58 1jqiB1 ILE 763 HA -0.27 0.04 0.46 -0.75 4.18 3.66 1jqiB1 ILE 763 HB -0.27 -0.00 0.04 -0.04 1.89 1.61 1jqiB1 ILE 763 HG12 -0.66 0.04 -0.03 -0.04 1.49 0.80 1jqiB1 ILE 763 HG13 -1.61 -0.06 -0.03 -0.04 1.21 -0.54 1jqiB1 ILE 763 HG23 -0.34 0.13 -0.05 -0.04 0.93 0.63 1jqiB1 ILE 763 HD13 -0.34 -0.01 0.05 -0.04 0.88 0.54 1jqiB1 THR 764 H -0.11 0.46 -0.20 -0.55 8.28 7.88 1jqiB1 THR 764 HA 0.15 0.03 0.34 -0.75 4.39 4.15 1jqiB1 THR 764 HB 0.08 -0.00 0.12 -0.04 4.32 4.47 1jqiB1 THR 764 HG23 0.07 -0.00 0.05 -0.04 1.22 1.29 1jqiB1 GLU 765 H -0.07 0.32 -0.46 -0.55 8.60 7.84 1jqiB1 GLU 765 HA -0.00 0.14 0.60 -0.75 4.29 4.28 1jqiB1 GLU 765 HB2 -0.06 0.14 0.03 -0.04 2.09 2.17 1jqiB1 GLU 765 HB3 -0.03 -0.15 0.13 -0.04 1.99 1.90 1jqiB1 GLU 765 HG2 -0.02 -0.06 -0.21 -0.04 2.34 2.01 1jqiB1 GLU 765 HG3 -0.03 0.10 -0.13 -0.04 2.34 2.24 1jqiB1 ILE 766 H -0.08 0.49 -0.31 -0.55 8.25 7.81 1jqiB1 ILE 766 HA -0.04 0.05 1.08 -0.75 4.18 4.51 1jqiB1 ILE 766 HB -0.19 0.08 0.16 -0.04 1.89 1.90 1jqiB1 ILE 766 HG12 -0.09 -0.05 -0.07 -0.04 1.49 1.24 1jqiB1 ILE 766 HG13 -0.10 0.06 -0.20 -0.04 1.21 0.93 1jqiB1 ILE 766 HG23 -0.16 -0.04 -0.14 -0.04 0.93 0.55 1jqiB1 ILE 766 HD13 -0.14 -0.01 -0.04 -0.04 0.88 0.66 1jqiB1 TYR 767 H -0.00 0.40 0.13 -0.55 8.29 8.27 1jqiB1 TYR 767 HA -0.07 0.03 0.61 -0.75 4.56 4.38 1jqiB1 TYR 767 HB2 -0.01 -0.06 0.11 -0.04 3.06 3.05 1jqiB1 TYR 767 HB3 -0.08 -0.01 0.07 -0.04 2.98 2.91 1jqiB1 TYR 767 HD2 -0.00 0.02 -0.01 -0.04 7.15 7.12 1jqiB1 TYR 767 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.76 1jqiB1 GLU 768 H 0.05 0.09 0.15 -0.55 8.60 8.34 1jqiB1 GLU 768 HA -0.04 -0.02 0.30 -0.75 4.29 3.78 1jqiB1 GLU 768 HB2 -0.09 0.28 0.09 -0.04 2.09 2.33 1jqiB1 GLU 768 HB3 -0.09 -0.03 0.14 -0.04 1.99 1.98 1jqiB1 GLU 768 HG2 -0.21 -0.04 -0.01 -0.04 2.34 2.05 1jqiB1 GLU 768 HG3 -0.54 0.00 -0.25 -0.04 2.34 1.52 1jqiB1 GLY 769 H 0.03 -0.03 -0.25 -0.55 8.43 7.64 1jqiB1 GLY 769 HA2 0.01 -0.15 0.33 -0.51 4.01 3.69 1jqiB1 GLY 769 HA3 0.00 0.18 0.71 -0.51 4.01 4.39 1jqiB1 THR 770 H 0.00 -0.06 0.14 -0.55 8.28 7.81 1jqiB1 THR 770 HA 0.00 0.38 0.36 -0.75 4.39 4.38 1jqiB1 THR 770 HB -0.02 0.00 0.25 -0.04 4.32 4.52 1jqiB1 THR 770 HG23 -0.03 0.01 0.17 -0.04 1.22 1.33 1jqiB1 SER 771 H -0.01 0.44 0.29 -0.55 8.46 8.63 1jqiB1 SER 771 HA 0.00 0.13 0.43 -0.75 4.49 4.29 1jqiB1 SER 771 HB2 -0.01 -0.05 0.14 -0.04 3.95 3.99 1jqiB1 SER 771 HB3 -0.00 -0.00 0.08 -0.04 3.93 3.96 1jqiB1 GLU 772 H -0.00 0.10 -0.15 -0.55 8.60 8.01 1jqiB1 GLU 772 HA 0.00 0.11 0.42 -0.75 4.29 4.07 1jqiB1 GLU 772 HB2 0.00 -0.05 0.06 -0.04 2.09 2.06 1jqiB1 GLU 772 HB3 0.00 0.04 0.00 -0.04 1.99 2.00 1jqiB1 GLU 772 HG2 -0.00 0.04 0.03 -0.04 2.34 2.37 1jqiB1 GLU 772 HG3 -0.00 0.05 0.03 -0.04 2.34 2.37 1jqiB1 ILE 773 H 0.01 0.11 -0.30 -0.55 8.25 7.52 1jqiB1 ILE 773 HA 0.02 0.04 0.43 -0.75 4.18 3.91 1jqiB1 ILE 773 HB 0.01 0.09 0.07 -0.04 1.89 2.02 1jqiB1 ILE 773 HG12 0.02 -0.04 0.09 -0.04 1.49 1.52 1jqiB1 ILE 773 HG13 0.02 0.06 0.06 -0.04 1.21 1.31 1jqiB1 ILE 773 HG23 0.01 0.02 -0.17 -0.04 0.93 0.75 1jqiB1 ILE 773 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.80 1jqiB1 GLN 774 H 0.01 0.57 -0.18 -0.55 8.47 8.32 1jqiB1 GLN 774 HA 0.00 0.01 0.36 -0.75 4.36 3.97 1jqiB1 GLN 774 HB2 0.01 0.08 0.13 -0.04 2.15 2.32 1jqiB1 GLN 774 HB3 0.00 0.00 0.02 -0.04 2.02 2.01 1jqiB1 GLN 774 HG2 0.01 0.25 -0.17 -0.04 2.40 2.45 1jqiB1 GLN 774 HG3 0.01 -0.02 -0.06 -0.04 2.39 2.28 1jqiB1 GLN 774 HE21 -0.00 0.07 0.09 -0.04 6.97 7.09 1jqiB1 GLN 774 HE22 0.01 0.63 -0.10 -0.04 7.69 8.19 1jqiB1 ARG 775 H 0.01 0.57 -0.19 -0.55 8.46 8.30 1jqiB1 ARG 775 HA 0.01 0.00 0.41 -0.75 4.34 4.01 1jqiB1 ARG 775 HB2 0.01 0.12 0.17 -0.04 1.90 2.15 1jqiB1 ARG 775 HB3 0.01 -0.05 0.02 -0.04 1.80 1.75 1jqiB1 ARG 775 HG2 0.01 -0.04 0.03 -0.04 1.67 1.62 1jqiB1 ARG 775 HG3 0.00 0.20 0.07 -0.04 1.67 1.91 1jqiB1 ARG 775 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.10 1jqiB1 ARG 775 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16 1jqiB1 LEU 776 H 0.02 0.44 -0.25 -0.55 8.37 8.03 1jqiB1 LEU 776 HA 0.02 0.01 0.45 -0.75 4.35 4.08 1jqiB1 LEU 776 HB2 0.02 0.16 0.23 -0.04 1.64 2.01 1jqiB1 LEU 776 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 1jqiB1 LEU 776 HG 0.01 0.14 0.06 -0.04 1.64 1.80 1jqiB1 LEU 776 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 1jqiB1 LEU 776 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1jqiB1 VAL 777 H 0.03 0.64 -0.04 -0.55 8.24 8.32 1jqiB1 VAL 777 HA 0.10 -0.01 0.41 -0.75 4.13 3.88 1jqiB1 VAL 777 HB 0.01 0.15 0.17 -0.04 2.12 2.41 1jqiB1 VAL 777 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.75 1jqiB1 VAL 777 HG23 0.03 0.03 0.02 -0.04 0.95 0.99 1jqiB1 ILE 778 H 0.04 0.62 -0.19 -0.55 8.25 8.16 1jqiB1 ILE 778 HA 0.04 -0.04 0.46 -0.75 4.18 3.89 1jqiB1 ILE 778 HB 0.03 0.12 0.15 -0.04 1.89 2.15 1jqiB1 ILE 778 HG12 0.00 -0.05 0.01 -0.04 1.49 1.42 1jqiB1 ILE 778 HG13 0.01 0.32 0.04 -0.04 1.21 1.53 1jqiB1 ILE 778 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 1jqiB1 ILE 778 HD13 0.01 -0.02 -0.21 -0.04 0.88 0.62 1jqiB1 ALA 779 H 0.04 0.63 -0.06 -0.55 8.40 8.46 1jqiB1 ALA 779 HA 0.04 -0.01 0.43 -0.75 4.34 4.06 1jqiB1 ALA 779 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 1jqiB1 GLY 780 H 0.06 0.57 -0.21 -0.55 8.43 8.31 1jqiB1 GLY 780 HA2 0.00 0.02 0.40 -0.51 4.01 3.92 1jqiB1 GLY 780 HA3 0.01 0.06 0.30 -0.51 4.01 3.87 1jqiB1 HIS 781 H 0.21 0.48 -0.11 -0.55 8.41 8.44 1jqiB1 HIS 781 HA 0.01 0.06 0.54 -0.75 4.63 4.48 1jqiB1 HIS 781 HB2 0.00 0.10 0.16 -0.04 3.26 3.49 1jqiB1 HIS 781 HB3 -0.00 -0.04 0.02 -0.04 3.20 3.13 1jqiB1 HIS 781 HD2 -0.03 0.01 0.02 -0.04 6.97 6.93 1jqiB1 HIS 781 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.67 1jqiB1 LEU 782 H 0.11 0.56 -0.14 -0.55 8.37 8.36 1jqiB1 LEU 782 HA 0.11 0.01 0.39 -0.75 4.35 4.11 1jqiB1 LEU 782 HB2 0.09 0.23 0.17 -0.04 1.64 2.09 1jqiB1 LEU 782 HB3 0.10 0.03 0.11 -0.04 1.64 1.84 1jqiB1 LEU 782 HG 0.10 -0.03 0.00 -0.04 1.64 1.67 1jqiB1 LEU 782 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.92 1jqiB1 LEU 782 HD23 0.30 -0.01 -0.03 -0.04 0.89 1.11 1jqiB1 LEU 783 H 0.07 0.60 -0.07 -0.55 8.37 8.42 1jqiB1 LEU 783 HA 0.13 0.01 0.39 -0.75 4.35 4.13 1jqiB1 LEU 783 HB2 0.02 0.14 0.15 -0.04 1.64 1.91 1jqiB1 LEU 783 HB3 0.03 -0.05 0.01 -0.04 1.64 1.59 1jqiB1 LEU 783 HG 0.03 0.09 0.11 -0.04 1.64 1.83 1jqiB1 LEU 783 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.86 1jqiB1 LEU 783 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.83 1jqiB1 ARG 784 H 0.02 0.37 -0.36 -0.55 8.46 7.93 1jqiB1 ARG 784 HA 0.00 -0.03 0.41 -0.75 4.34 3.97 1jqiB1 ARG 784 HB2 -0.08 0.09 0.16 -0.04 1.90 2.02 1jqiB1 ARG 784 HB3 -0.05 0.13 0.13 -0.04 1.80 1.98 1jqiB1 ARG 784 HG2 -0.03 0.01 -0.05 -0.04 1.67 1.57 1jqiB1 ARG 784 HG3 -0.04 -0.04 0.09 -0.04 1.67 1.63 1jqiB1 ARG 784 HD2 -0.12 -0.02 0.00 -0.04 3.22 3.04 1jqiB1 ARG 784 HD3 -0.07 -0.02 0.01 -0.04 3.22 3.10 1jqiB1 SER 785 H 0.05 0.45 -0.38 -0.55 8.46 8.03 1jqiB1 SER 785 HA -0.04 0.04 0.52 -0.75 4.49 4.26 1jqiB1 SER 785 HB2 -0.08 0.19 0.16 -0.04 3.95 4.18 1jqiB1 SER 785 HB3 -0.17 -0.07 0.06 -0.04 3.93 3.72 1jqiB1 TYR 786 H 0.18 0.31 -0.21 -0.55 8.29 8.02 1jqiB1 TYR 786 HA 0.00 0.12 0.71 -0.75 4.56 4.63 1jqiB1 TYR 786 HB2 -0.00 0.07 0.12 -0.04 3.06 3.22 1jqiB1 TYR 786 HB3 -0.00 -0.04 0.03 -0.04 2.98 2.93 1jqiB1 TYR 786 HD2 0.00 0.10 -0.01 -0.04 7.15 7.21 1jqiB1 TYR 786 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.75 1jqiB1 ARG 787 H 0.08 0.25 -0.24 -0.55 8.46 8.00 1jqiB1 ARG 787 HA 0.05 0.15 0.61 -0.75 4.34 4.40 1jqiB1 ARG 787 HB2 0.03 0.05 0.08 -0.04 1.90 2.01 1jqiB1 ARG 787 HB3 0.02 -0.04 0.05 -0.04 1.80 1.79 1jqiB1 ARG 787 HG2 0.04 -0.01 -0.07 -0.04 1.67 1.59 1jqiB1 ARG 787 HG3 0.06 0.11 -0.06 -0.04 1.67 1.74 1jqiB1 ARG 787 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 1jqiB1 ARG 787 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12