============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 2 0.840 46.593 -16.624 18.274 -99.200 -91.000 PHE 20 1.000 29.864 -12.628 24.618 -99.200 -91.000 HIS 24 0.900 38.719 -6.455 35.285 -99.200 -91.000 TYR 28 0.840 51.300 -12.760 27.500 -99.200 -91.000 PHE 53 1.000 34.581 -13.777 26.193 -99.200 -91.000 PHE 63 1.000 39.752 -9.774 10.170 -99.200 -91.000 HIS 65 0.900 45.730 -2.138 8.832 -99.200 -91.000 HIS 67 0.900 46.436 2.586 12.278 -99.200 -91.000 TRP 81 1.040 39.890 -13.892 32.512 -99.200 -91.000 TRP6 81 1.020 41.879 -13.678 33.784 -99.200 -91.000 PHE 95 1.000 41.619 10.637 22.670 -99.200 -91.000 TYR 101 0.840 35.382 22.840 23.683 -99.200 -91.000 TYR 111 0.840 42.510 10.559 16.420 -99.200 -91.000 TYR 113 0.840 46.044 7.560 5.964 -99.200 -91.000 TYR 121 0.840 44.111 -6.435 6.847 -99.200 -91.000 PHE 127 1.000 35.133 -9.213 8.791 -99.200 -91.000 HIS 129 0.900 33.212 -3.403 11.760 -99.200 -91.000 TRP 154 1.040 26.821 5.085 13.387 -99.200 -91.000 TRP6 154 1.020 25.399 5.417 15.238 -99.200 -91.000 PHE 162 1.000 15.299 -2.976 -0.475 -99.200 -91.000 PHE 165 1.000 23.840 -5.517 6.890 -99.200 -91.000 TRP 172 1.040 25.147 5.353 4.773 -99.200 -91.000 TRP6 172 1.020 23.918 6.455 3.097 -99.200 -91.000 PHE 174 1.000 36.021 5.794 6.999 -99.200 -91.000 TRP 179 1.040 28.254 14.494 10.625 -99.200 -91.000 TRP6 179 1.020 27.151 14.263 12.691 -99.200 -91.000 HIS 184 0.900 35.079 18.380 18.005 -99.200 -91.000 PHE 189 1.000 20.676 10.807 10.489 -99.200 -91.000 TYR 218 0.840 29.251 17.762 4.474 -99.200 -91.000 TRP 225 1.040 27.139 9.534 4.488 -99.200 -91.000 TRP6 225 1.020 27.465 11.670 5.386 -99.200 -91.000 TYR 227 0.840 18.696 5.491 -1.951 -99.200 -91.000 PHE 235 1.000 35.725 1.107 3.690 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mp8A1 ASP 414 HA 0.05 -0.13 0.25 -0.75 4.63 4.05 1mp8A1 TYR 415 H 0.22 0.06 0.08 -0.55 8.29 8.10 1mp8A1 TYR 415 HA -0.02 0.34 0.74 -0.75 4.56 4.87 1mp8A1 TYR 415 HB2 -0.04 -0.05 0.07 -0.04 3.06 3.00 1mp8A1 TYR 415 HB3 -0.04 -0.17 0.18 -0.04 2.98 2.92 1mp8A1 TYR 415 HD2 -0.03 -0.01 -0.20 -0.04 7.15 6.87 1mp8A1 TYR 415 HE2 -0.03 0.08 -0.09 -0.04 6.85 6.78 1mp8A1 GLU 416 H 0.04 0.05 -0.25 -0.55 8.60 7.89 1mp8A1 GLU 416 HA 0.03 0.19 0.60 -0.75 4.29 4.35 1mp8A1 GLU 416 HB2 0.01 -0.06 0.07 -0.04 2.09 2.08 1mp8A1 GLU 416 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 1mp8A1 GLU 416 HG2 -0.01 -0.04 -0.05 -0.04 2.34 2.20 1mp8A1 GLU 416 HG3 -0.01 0.12 -0.20 -0.04 2.34 2.21 1mp8A1 ILE 417 H 0.00 0.59 0.37 -0.55 8.25 8.66 1mp8A1 ILE 417 HA 0.02 0.13 0.76 -0.75 4.18 4.33 1mp8A1 ILE 417 HB -0.04 -0.02 -0.09 -0.04 1.89 1.70 1mp8A1 ILE 417 HG12 -0.09 0.05 -0.18 -0.04 1.49 1.23 1mp8A1 ILE 417 HG13 -0.05 0.15 -0.20 -0.04 1.21 1.07 1mp8A1 ILE 417 HG23 -0.12 -0.01 -0.29 -0.04 0.93 0.47 1mp8A1 ILE 417 HD13 -0.43 0.00 -0.31 -0.04 0.88 0.10 1mp8A1 GLN 418 H 0.06 0.20 0.11 -0.55 8.47 8.29 1mp8A1 GLN 418 HA 0.00 0.05 0.59 -0.75 4.36 4.24 1mp8A1 GLN 418 HB2 0.07 0.04 0.15 -0.04 2.15 2.37 1mp8A1 GLN 418 HB3 0.03 -0.06 0.03 -0.04 2.02 1.98 1mp8A1 GLN 418 HG2 0.01 0.00 0.02 -0.04 2.40 2.39 1mp8A1 GLN 418 HG3 0.03 0.05 0.02 -0.04 2.39 2.44 1mp8A1 GLN 418 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 1mp8A1 GLN 418 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.65 1mp8A1 ARG 419 H -0.03 0.16 0.19 -0.55 8.46 8.23 1mp8A1 ARG 419 HA 0.03 0.12 0.20 -0.75 4.34 3.94 1mp8A1 ARG 419 HB2 -0.17 0.02 0.13 -0.04 1.90 1.84 1mp8A1 ARG 419 HB3 -0.09 -0.01 -0.00 -0.04 1.80 1.66 1mp8A1 ARG 419 HG2 -0.05 0.03 0.04 -0.04 1.67 1.64 1mp8A1 ARG 419 HG3 -0.46 0.02 0.02 -0.04 1.67 1.20 1mp8A1 ARG 419 HD2 -0.23 -0.03 -0.03 -0.04 3.22 2.89 1mp8A1 ARG 419 HD3 -0.74 0.00 -0.01 -0.04 3.22 2.43 1mp8A1 GLU 420 H 0.02 0.03 -0.22 -0.55 8.60 7.88 1mp8A1 GLU 420 HA 0.05 0.15 0.55 -0.75 4.29 4.29 1mp8A1 GLU 420 HB2 0.03 -0.03 -0.02 -0.04 2.09 2.03 1mp8A1 GLU 420 HB3 0.03 0.04 0.06 -0.04 1.99 2.08 1mp8A1 GLU 420 HG2 0.01 0.02 0.02 -0.04 2.34 2.34 1mp8A1 GLU 420 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 1mp8A1 ARG 421 H 0.11 0.47 -0.49 -0.55 8.46 8.00 1mp8A1 ARG 421 HA 0.10 0.15 0.80 -0.75 4.34 4.64 1mp8A1 ARG 421 HB2 0.25 0.13 0.08 -0.04 1.90 2.32 1mp8A1 ARG 421 HB3 0.32 0.00 0.18 -0.04 1.80 2.26 1mp8A1 ARG 421 HG2 0.06 0.05 0.04 -0.04 1.67 1.78 1mp8A1 ARG 421 HG3 0.09 -0.16 -0.08 -0.04 1.67 1.47 1mp8A1 ARG 421 HD2 0.17 -0.12 0.06 -0.04 3.22 3.30 1mp8A1 ARG 421 HD3 0.10 0.17 0.15 -0.04 3.22 3.60 1mp8A1 ILE 422 H 0.16 0.49 -0.27 -0.55 8.25 8.08 1mp8A1 ILE 422 HA 0.18 0.31 1.02 -0.75 4.18 4.93 1mp8A1 ILE 422 HB 0.39 0.07 0.06 -0.04 1.89 2.37 1mp8A1 ILE 422 HG12 0.15 -0.05 -0.36 -0.04 1.49 1.18 1mp8A1 ILE 422 HG13 0.22 -0.04 -0.22 -0.04 1.21 1.13 1mp8A1 ILE 422 HG23 0.10 -0.04 -0.41 -0.04 0.93 0.54 1mp8A1 ILE 422 HD13 -0.02 0.01 -0.24 -0.04 0.88 0.59 1mp8A1 GLU 423 H 0.09 0.71 0.30 -0.55 8.60 9.16 1mp8A1 GLU 423 HA 0.08 0.18 0.95 -0.75 4.29 4.74 1mp8A1 GLU 423 HB2 0.05 0.04 0.00 -0.04 2.09 2.14 1mp8A1 GLU 423 HB3 0.04 -0.13 0.16 -0.04 1.99 2.02 1mp8A1 GLU 423 HG2 0.03 0.07 -0.24 -0.04 2.34 2.16 1mp8A1 GLU 423 HG3 0.04 0.02 0.03 -0.04 2.34 2.39 1mp8A1 LEU 424 H 0.04 0.18 0.07 -0.55 8.37 8.12 1mp8A1 LEU 424 HA -0.17 0.05 0.46 -0.75 4.35 3.94 1mp8A1 LEU 424 HB2 -0.17 -0.00 0.02 -0.04 1.64 1.45 1mp8A1 LEU 424 HB3 -0.08 -0.02 0.10 -0.04 1.64 1.60 1mp8A1 LEU 424 HG -0.41 0.18 -0.08 -0.04 1.64 1.28 1mp8A1 LEU 424 HD13 -1.09 -0.01 -0.12 -0.04 0.93 -0.34 1mp8A1 LEU 424 HD23 -0.48 -0.02 -0.07 -0.04 0.89 0.28 1mp8A1 GLY 425 H -0.03 0.52 0.36 -0.55 8.43 8.73 1mp8A1 GLY 425 HA2 0.02 0.12 0.77 -0.51 4.01 4.41 1mp8A1 GLY 425 HA3 0.02 -0.05 0.34 -0.51 4.01 3.81 1mp8A1 ARG 426 H 0.03 0.07 0.14 -0.55 8.46 8.14 1mp8A1 ARG 426 HA 0.07 0.09 0.39 -0.75 4.34 4.14 1mp8A1 ARG 426 HB2 -0.01 0.03 0.15 -0.04 1.90 2.02 1mp8A1 ARG 426 HB3 0.01 -0.02 0.12 -0.04 1.80 1.88 1mp8A1 ARG 426 HG2 0.00 -0.08 0.08 -0.04 1.67 1.62 1mp8A1 ARG 426 HG3 -0.02 0.08 -0.25 -0.04 1.67 1.44 1mp8A1 ARG 426 HD2 -0.01 0.05 0.01 -0.04 3.22 3.23 1mp8A1 ARG 426 HD3 0.00 -0.03 0.03 -0.04 3.22 3.18 1mp8A1 CYS 427 H -0.11 0.08 0.21 -0.55 8.50 8.14 1mp8A1 CYS 427 HA -0.66 0.17 0.76 -0.75 4.58 4.09 1mp8A1 CYS 427 HB2 -0.31 -0.01 0.18 -0.04 2.97 2.79 1mp8A1 CYS 427 HB3 -0.15 -0.02 0.18 -0.04 2.97 2.94 1mp8A1 ILE 428 H -0.18 0.73 0.48 -0.55 8.25 8.73 1mp8A1 ILE 428 HA -0.06 0.20 0.92 -0.75 4.18 4.48 1mp8A1 ILE 428 HB -0.03 -0.00 0.11 -0.04 1.89 1.92 1mp8A1 ILE 428 HG12 -0.06 -0.05 -0.45 -0.04 1.49 0.89 1mp8A1 ILE 428 HG13 -0.05 -0.01 -0.37 -0.04 1.21 0.74 1mp8A1 ILE 428 HG23 -0.04 0.02 -0.17 -0.04 0.93 0.71 1mp8A1 ILE 428 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 1mp8A1 GLY 429 H -0.11 0.27 0.29 -0.55 8.43 8.34 1mp8A1 GLY 429 HA2 -0.03 0.08 0.47 -0.51 4.01 4.02 1mp8A1 GLY 429 HA3 -0.02 0.10 0.34 -0.51 4.01 3.92 1mp8A1 GLU 430 H -0.01 0.29 0.17 -0.55 8.60 8.51 1mp8A1 GLU 430 HA 0.00 0.08 0.89 -0.75 4.29 4.51 1mp8A1 GLU 430 HB2 -0.02 0.01 -0.17 -0.04 2.09 1.87 1mp8A1 GLU 430 HB3 -0.01 -0.01 0.06 -0.04 1.99 2.00 1mp8A1 GLU 430 HG2 -0.00 0.04 -0.19 -0.04 2.34 2.14 1mp8A1 GLU 430 HG3 -0.00 0.01 -0.09 -0.04 2.34 2.21 1mp8A1 GLY 431 H 0.04 0.62 0.21 -0.55 8.43 8.75 1mp8A1 GLY 431 HA2 0.04 0.24 0.94 -0.51 4.01 4.72 1mp8A1 GLY 431 HA3 0.10 0.00 0.36 -0.51 4.01 3.96 1mp8A1 GLN 432 H 0.04 0.17 0.16 -0.55 8.47 8.30 1mp8A1 GLN 432 HA -0.13 0.10 0.38 -0.75 4.36 3.96 1mp8A1 GLN 432 HB2 -0.10 0.02 0.18 -0.04 2.15 2.20 1mp8A1 GLN 432 HB3 -0.44 -0.02 0.11 -0.04 2.02 1.63 1mp8A1 GLN 432 HG2 -0.60 -0.01 -0.04 -0.04 2.40 1.71 1mp8A1 GLN 432 HG3 -0.23 0.02 0.06 -0.04 2.39 2.20 1mp8A1 GLN 432 HE21 -0.12 0.03 -0.04 -0.04 6.97 6.80 1mp8A1 GLN 432 HE22 -0.38 -0.02 -0.04 -0.04 7.69 7.21 1mp8A1 PHE 433 H 0.23 0.04 -0.19 -0.55 8.34 7.87 1mp8A1 PHE 433 HA -0.03 0.17 0.61 -0.75 4.62 4.61 1mp8A1 PHE 433 HB2 -0.06 0.14 0.03 -0.04 3.15 3.22 1mp8A1 PHE 433 HB3 -0.34 -0.14 0.11 -0.04 3.06 2.66 1mp8A1 PHE 433 HD2 0.12 -0.05 -0.01 -0.04 7.28 7.30 1mp8A1 PHE 433 HE2 0.10 0.03 -0.04 -0.04 7.38 7.43 1mp8A1 PHE 433 HZ 0.09 0.05 -0.20 -0.04 7.32 7.22 1mp8A1 GLY 434 H 0.09 0.19 -0.08 -0.55 8.43 8.08 1mp8A1 GLY 434 HA2 0.03 0.02 0.32 -0.51 4.01 3.87 1mp8A1 GLY 434 HA3 0.03 0.06 0.41 -0.51 4.01 4.00 1mp8A1 ASP 435 H 0.05 0.09 0.15 -0.55 8.40 8.14 1mp8A1 ASP 435 HA -0.00 0.10 0.69 -0.75 4.63 4.66 1mp8A1 ASP 435 HB2 0.14 -0.03 0.10 -0.04 2.71 2.87 1mp8A1 ASP 435 HB3 -0.13 0.09 0.11 -0.04 2.70 2.74 1mp8A1 VAL 436 H -0.06 0.78 0.44 -0.55 8.24 8.84 1mp8A1 VAL 436 HA 0.04 0.26 1.02 -0.75 4.13 4.70 1mp8A1 VAL 436 HB -0.03 -0.10 -0.09 -0.04 2.12 1.86 1mp8A1 VAL 436 HG13 -0.00 0.02 -0.25 -0.04 0.97 0.69 1mp8A1 VAL 436 HG23 0.05 -0.01 -0.19 -0.04 0.95 0.76 1mp8A1 HIS 437 H 0.04 0.72 0.33 -0.55 8.41 8.95 1mp8A1 HIS 437 HA -0.07 0.13 1.08 -0.75 4.63 5.02 1mp8A1 HIS 437 HB2 -0.25 -0.06 0.02 -0.04 3.26 2.93 1mp8A1 HIS 437 HB3 -0.14 0.21 -0.06 -0.04 3.20 3.17 1mp8A1 HIS 437 HD2 -0.15 0.03 -0.37 -0.04 6.97 6.44 1mp8A1 HIS 437 HE1 -0.03 -0.04 -0.05 -0.04 7.75 7.59 1mp8A1 GLN 438 H -0.00 0.47 0.19 -0.55 8.47 8.59 1mp8A1 GLN 438 HA -0.02 0.25 1.10 -0.75 4.36 4.94 1mp8A1 GLN 438 HB2 -0.00 0.02 0.19 -0.04 2.15 2.32 1mp8A1 GLN 438 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.08 1mp8A1 GLN 438 HG2 -0.00 0.08 0.08 -0.04 2.40 2.52 1mp8A1 GLN 438 HG3 0.01 -0.09 -0.15 -0.04 2.39 2.11 1mp8A1 GLN 438 HE21 0.00 0.03 0.00 -0.04 6.97 6.97 1mp8A1 GLN 438 HE22 0.01 -0.12 0.01 -0.04 7.69 7.55 1mp8A1 GLY 439 H -0.00 0.48 0.36 -0.55 8.43 8.72 1mp8A1 GLY 439 HA2 -0.00 0.04 0.52 -0.51 4.01 4.05 1mp8A1 GLY 439 HA3 -0.04 0.08 0.35 -0.51 4.01 3.89 1mp8A1 ILE 440 H 0.03 0.51 0.29 -0.55 8.25 8.54 1mp8A1 ILE 440 HA 0.06 0.34 0.98 -0.75 4.18 4.81 1mp8A1 ILE 440 HB 0.04 -0.02 0.06 -0.04 1.89 1.92 1mp8A1 ILE 440 HG12 0.03 0.18 -0.47 -0.04 1.49 1.19 1mp8A1 ILE 440 HG13 0.02 -0.03 -0.26 -0.04 1.21 0.91 1mp8A1 ILE 440 HG23 0.03 -0.01 -0.25 -0.04 0.93 0.66 1mp8A1 ILE 440 HD13 0.02 -0.00 -0.14 -0.04 0.88 0.72 1mp8A1 TYR 441 H 0.15 0.65 0.26 -0.55 8.29 8.80 1mp8A1 TYR 441 HA 0.04 0.34 0.86 -0.75 4.56 5.05 1mp8A1 TYR 441 HB2 0.03 -0.04 -0.12 -0.04 3.06 2.89 1mp8A1 TYR 441 HB3 0.02 0.04 0.08 -0.04 2.98 3.07 1mp8A1 TYR 441 HD2 0.03 0.09 -0.14 -0.04 7.15 7.09 1mp8A1 TYR 441 HE2 0.02 0.01 -0.12 -0.04 6.85 6.71 1mp8A1 MET 442 H 0.12 0.81 0.26 -0.55 8.47 9.12 1mp8A1 MET 442 HA -0.15 -0.04 0.76 -0.75 4.52 4.33 1mp8A1 MET 442 HB2 -0.00 0.04 0.20 -0.04 2.15 2.35 1mp8A1 MET 442 HB3 -0.05 -0.00 0.03 -0.04 2.03 1.97 1mp8A1 MET 442 HG2 -0.01 -0.10 -0.07 -0.04 2.63 2.41 1mp8A1 MET 442 HG3 0.04 0.00 -0.20 -0.04 2.56 2.36 1mp8A1 MET 442 HE3 0.03 -0.01 -0.09 -0.04 2.10 1.98 1mp8A1 SER 443 H -0.32 0.16 0.16 -0.55 8.46 7.92 1mp8A1 SER 443 HA -0.22 0.21 0.84 -0.75 4.49 4.57 1mp8A1 SER 443 HB2 -0.23 0.03 0.10 -0.04 3.95 3.81 1mp8A1 SER 443 HB3 -1.23 -0.00 -0.21 -0.04 3.93 2.45 1mp8A1 PRO 444 HA -0.05 0.08 0.31 -0.51 4.44 4.28 1mp8A1 PRO 444 HB2 -0.04 0.05 0.08 -0.04 2.28 2.32 1mp8A1 PRO 444 HB3 -0.03 0.02 0.09 -0.04 2.02 2.06 1mp8A1 PRO 444 HG2 -0.03 0.07 0.07 -0.04 2.03 2.10 1mp8A1 PRO 444 HG3 -0.03 0.03 0.07 -0.04 2.03 2.05 1mp8A1 PRO 444 HD2 -0.08 0.14 0.17 -0.04 3.68 3.87 1mp8A1 PRO 444 HD3 -0.05 0.13 0.15 -0.04 3.65 3.83 1mp8A1 PRO 447 HA -0.13 -0.17 0.32 -0.51 4.44 3.96 1mp8A1 PRO 447 HB2 -0.04 -0.23 0.12 -0.04 2.28 2.09 1mp8A1 PRO 447 HB3 -0.06 0.06 -0.01 -0.04 2.02 1.97 1mp8A1 PRO 447 HG2 -0.03 -0.04 -0.01 -0.04 2.03 1.91 1mp8A1 PRO 447 HG3 -0.04 0.02 0.02 -0.04 2.03 2.00 1mp8A1 PRO 447 HD2 -0.03 0.01 -0.02 -0.04 3.68 3.60 1mp8A1 PRO 447 HD3 -0.03 -0.01 0.18 -0.04 3.65 3.74 1mp8A1 ALA 448 H -0.05 0.05 0.07 -0.55 8.40 7.93 1mp8A1 ALA 448 HA -0.01 -0.06 0.22 -0.75 4.34 3.74 1mp8A1 ALA 448 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 1mp8A1 LEU 449 H 0.01 0.28 0.05 -0.55 8.37 8.17 1mp8A1 LEU 449 HA 0.01 0.16 1.03 -0.75 4.35 4.80 1mp8A1 LEU 449 HB2 -0.01 0.12 -0.03 -0.04 1.64 1.68 1mp8A1 LEU 449 HB3 0.04 0.06 0.14 -0.04 1.64 1.84 1mp8A1 LEU 449 HG 0.08 0.14 -0.33 -0.04 1.64 1.49 1mp8A1 LEU 449 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 1mp8A1 LEU 449 HD23 0.23 -0.03 -0.09 -0.04 0.89 0.95 1mp8A1 ALA 450 H 0.02 0.16 0.20 -0.55 8.40 8.23 1mp8A1 ALA 450 HA 0.03 0.23 0.71 -0.75 4.34 4.56 1mp8A1 ALA 450 HB3 0.01 -0.01 0.16 -0.04 1.41 1.54 1mp8A1 VAL 451 H 0.02 0.51 0.38 -0.55 8.24 8.61 1mp8A1 VAL 451 HA 0.02 0.09 0.87 -0.75 4.13 4.36 1mp8A1 VAL 451 HB 0.00 0.14 0.03 -0.04 2.12 2.26 1mp8A1 VAL 451 HG13 0.10 0.04 -0.34 -0.04 0.97 0.74 1mp8A1 VAL 451 HG23 0.02 -0.03 -0.47 -0.04 0.95 0.43 1mp8A1 ALA 452 H -0.01 0.82 0.16 -0.55 8.40 8.83 1mp8A1 ALA 452 HA -0.03 0.26 1.04 -0.75 4.34 4.86 1mp8A1 ALA 452 HB3 -0.01 -0.03 -0.06 -0.04 1.41 1.26 1mp8A1 ILE 453 H -0.06 0.83 0.23 -0.55 8.25 8.69 1mp8A1 ILE 453 HA -0.10 0.28 0.96 -0.75 4.18 4.57 1mp8A1 ILE 453 HB -0.36 -0.06 -0.02 -0.04 1.89 1.42 1mp8A1 ILE 453 HG12 -0.21 0.02 -0.30 -0.04 1.49 0.96 1mp8A1 ILE 453 HG13 -0.12 -0.06 -0.82 -0.04 1.21 0.16 1mp8A1 ILE 453 HG23 -0.95 -0.00 -0.29 -0.04 0.93 -0.36 1mp8A1 ILE 453 HD13 -0.22 -0.00 -0.43 -0.04 0.88 0.18 1mp8A1 LYS 454 H 0.02 0.76 0.29 -0.55 8.42 8.94 1mp8A1 LYS 454 HA 0.08 0.08 0.79 -0.75 4.32 4.52 1mp8A1 LYS 454 HB2 0.16 -0.05 0.16 -0.04 1.87 2.10 1mp8A1 LYS 454 HB3 0.31 0.01 0.00 -0.04 1.79 2.07 1mp8A1 LYS 454 HG2 0.07 -0.03 -0.10 -0.04 1.46 1.36 1mp8A1 LYS 454 HG3 0.03 0.03 -0.12 -0.04 1.46 1.36 1mp8A1 LYS 454 HD2 0.02 0.02 -0.10 -0.04 1.69 1.59 1mp8A1 LYS 454 HD3 -0.01 0.02 -0.08 -0.04 1.68 1.56 1mp8A1 LYS 454 HE2 0.18 -0.01 -0.04 -0.04 2.99 3.08 1mp8A1 LYS 454 HE3 0.14 -0.04 -0.05 -0.04 2.99 3.00 1mp8A1 THR 455 H 0.09 0.55 0.23 -0.55 8.28 8.60 1mp8A1 THR 455 HA 0.22 0.30 0.94 -0.75 4.39 5.10 1mp8A1 THR 455 HB 0.16 -0.05 0.05 -0.04 4.32 4.43 1mp8A1 THR 455 HG23 -0.27 0.04 -0.18 -0.04 1.22 0.78 1mp8A1 CYS 456 H -0.01 0.29 0.06 -0.55 8.50 8.29 1mp8A1 CYS 456 HA -0.28 0.28 0.75 -0.75 4.58 4.58 1mp8A1 CYS 456 HB2 -1.56 0.10 -0.20 -0.04 2.97 1.27 1mp8A1 CYS 456 HB3 -0.32 -0.04 0.18 -0.04 2.97 2.75 1mp8A1 LYS 457 H -0.02 0.80 0.38 -0.55 8.42 9.03 1mp8A1 LYS 457 HA 0.01 0.04 0.41 -0.75 4.32 4.03 1mp8A1 LYS 457 HB2 0.01 0.04 0.18 -0.04 1.87 2.06 1mp8A1 LYS 457 HB3 0.01 -0.00 0.03 -0.04 1.79 1.78 1mp8A1 LYS 457 HG2 0.02 -0.02 0.10 -0.04 1.46 1.52 1mp8A1 LYS 457 HG3 0.02 0.01 0.18 -0.04 1.46 1.63 1mp8A1 LYS 457 HD2 0.00 0.05 -0.00 -0.04 1.69 1.70 1mp8A1 LYS 457 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1mp8A1 LYS 457 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 1mp8A1 LYS 457 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 1mp8A1 ASN 458 H -0.00 0.14 -0.18 -0.55 8.53 7.95 1mp8A1 ASN 458 HA 0.00 0.25 0.94 -0.75 4.76 5.20 1mp8A1 ASN 458 HB2 0.04 0.04 0.09 -0.04 2.88 3.00 1mp8A1 ASN 458 HB3 0.02 -0.05 0.21 -0.04 2.79 2.94 1mp8A1 ASN 458 HD21 0.00 0.05 -0.02 -0.04 7.03 7.02 1mp8A1 ASN 458 HD22 0.01 0.02 0.01 -0.04 7.74 7.75 1mp8A1 CYS 459 H -0.05 0.45 -0.24 -0.55 8.50 8.12 1mp8A1 CYS 459 HA -0.00 0.09 0.45 -0.75 4.58 4.35 1mp8A1 CYS 459 HB2 -0.08 0.12 0.10 -0.04 2.97 3.07 1mp8A1 CYS 459 HB3 -0.01 0.03 0.13 -0.04 2.97 3.08 1mp8A1 THR 460 H -0.01 0.09 -0.59 -0.55 8.28 7.22 1mp8A1 THR 460 HA -0.01 0.09 0.58 -0.75 4.39 4.30 1mp8A1 THR 460 HB -0.01 0.02 0.09 -0.04 4.32 4.38 1mp8A1 THR 460 HG23 -0.00 0.00 -0.01 -0.04 1.22 1.17 1mp8A1 SER 461 H 0.01 0.45 -0.09 -0.55 8.46 8.28 1mp8A1 SER 461 HA 0.01 0.15 0.81 -0.75 4.49 4.70 1mp8A1 SER 461 HB2 0.02 0.13 0.23 -0.04 3.95 4.29 1mp8A1 SER 461 HB3 0.02 -0.14 0.08 -0.04 3.93 3.84 1mp8A1 ASP 462 H 0.01 0.23 0.15 -0.55 8.40 8.24 1mp8A1 ASP 462 HA 0.01 0.14 0.39 -0.75 4.63 4.42 1mp8A1 ASP 462 HB2 0.00 0.08 0.12 -0.04 2.71 2.87 1mp8A1 ASP 462 HB3 0.01 0.00 0.08 -0.04 2.70 2.76 1mp8A1 SER 463 H 0.02 0.09 -0.17 -0.55 8.46 7.85 1mp8A1 SER 463 HA 0.03 0.12 0.33 -0.75 4.49 4.21 1mp8A1 SER 463 HB2 0.03 0.07 0.04 -0.04 3.95 4.05 1mp8A1 SER 463 HB3 0.02 0.02 0.08 -0.04 3.93 4.01 1mp8A1 VAL 464 H 0.05 0.11 -0.30 -0.55 8.24 7.54 1mp8A1 VAL 464 HA 0.15 0.10 0.54 -0.75 4.13 4.17 1mp8A1 VAL 464 HB 0.05 0.23 0.04 -0.04 2.12 2.40 1mp8A1 VAL 464 HG13 0.17 -0.04 -0.26 -0.04 0.97 0.80 1mp8A1 VAL 464 HG23 0.07 -0.01 0.01 -0.04 0.95 0.98 1mp8A1 ARG 465 H 0.03 0.58 0.01 -0.55 8.46 8.53 1mp8A1 ARG 465 HA 0.05 -0.03 0.44 -0.75 4.34 4.05 1mp8A1 ARG 465 HB2 0.02 0.19 0.13 -0.04 1.90 2.19 1mp8A1 ARG 465 HB3 0.02 -0.01 0.14 -0.04 1.80 1.91 1mp8A1 ARG 465 HG2 0.02 -0.03 -0.21 -0.04 1.67 1.42 1mp8A1 ARG 465 HG3 0.05 -0.05 0.02 -0.04 1.67 1.65 1mp8A1 ARG 465 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.10 1mp8A1 ARG 465 HD3 0.00 0.06 0.01 -0.04 3.22 3.25 1mp8A1 GLU 466 H 0.03 0.59 -0.25 -0.55 8.60 8.43 1mp8A1 GLU 466 HA -0.00 0.03 0.32 -0.75 4.29 3.89 1mp8A1 GLU 466 HB2 0.01 0.00 0.08 -0.04 2.09 2.14 1mp8A1 GLU 466 HB3 0.03 0.09 0.08 -0.04 1.99 2.14 1mp8A1 GLU 466 HG2 0.01 0.01 -0.20 -0.04 2.34 2.13 1mp8A1 GLU 466 HG3 -0.00 -0.03 0.00 -0.04 2.34 2.27 1mp8A1 LYS 467 H 0.07 0.29 -0.27 -0.55 8.42 7.95 1mp8A1 LYS 467 HA 0.05 0.06 0.43 -0.75 4.32 4.11 1mp8A1 LYS 467 HB2 0.27 0.08 0.17 -0.04 1.87 2.34 1mp8A1 LYS 467 HB3 0.32 -0.04 -0.02 -0.04 1.79 2.01 1mp8A1 LYS 467 HG2 0.09 -0.03 0.03 -0.04 1.46 1.51 1mp8A1 LYS 467 HG3 0.10 0.26 0.15 -0.04 1.46 1.93 1mp8A1 LYS 467 HD2 0.15 -0.03 0.01 -0.04 1.69 1.77 1mp8A1 LYS 467 HD3 0.16 -0.02 -0.00 -0.04 1.68 1.78 1mp8A1 LYS 467 HE2 0.06 0.00 -0.00 -0.04 2.99 3.00 1mp8A1 LYS 467 HE3 0.06 -0.00 -0.00 -0.04 2.99 3.00 1mp8A1 PHE 468 H -0.06 0.72 -0.04 -0.55 8.34 8.40 1mp8A1 PHE 468 HA -1.28 -0.00 0.42 -0.75 4.62 3.00 1mp8A1 PHE 468 HB2 -0.77 -0.02 0.02 -0.04 3.15 2.35 1mp8A1 PHE 468 HB3 -0.31 0.10 0.10 -0.04 3.06 2.91 1mp8A1 PHE 468 HD2 -0.76 -0.02 -0.11 -0.04 7.28 6.35 1mp8A1 PHE 468 HE2 0.02 -0.01 -0.32 -0.04 7.38 7.03 1mp8A1 PHE 468 HZ 0.03 0.07 -0.46 -0.04 7.32 6.91 1mp8A1 LEU 469 H -0.07 0.72 -0.13 -0.55 8.37 8.35 1mp8A1 LEU 469 HA -0.36 -0.00 0.33 -0.75 4.35 3.56 1mp8A1 LEU 469 HB2 -0.06 0.14 0.04 -0.04 1.64 1.72 1mp8A1 LEU 469 HB3 -0.10 -0.06 0.03 -0.04 1.64 1.47 1mp8A1 LEU 469 HG 0.05 0.05 0.00 -0.04 1.64 1.70 1mp8A1 LEU 469 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1mp8A1 LEU 469 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.60 1mp8A1 GLN 470 H -0.11 0.32 -0.68 -0.55 8.47 7.45 1mp8A1 GLN 470 HA -0.08 -0.00 0.48 -0.75 4.36 4.00 1mp8A1 GLN 470 HB2 -0.02 0.11 0.15 -0.04 2.15 2.35 1mp8A1 GLN 470 HB3 -0.02 0.25 0.15 -0.04 2.02 2.36 1mp8A1 GLN 470 HG2 0.00 -0.02 0.01 -0.04 2.40 2.35 1mp8A1 GLN 470 HG3 -0.01 -0.02 -0.11 -0.04 2.39 2.22 1mp8A1 GLN 470 HE21 -0.04 0.03 -0.04 -0.04 6.97 6.88 1mp8A1 GLN 470 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.63 1mp8A1 GLU 471 H -0.19 0.52 -0.23 -0.55 8.60 8.15 1mp8A1 GLU 471 HA -0.06 0.02 0.43 -0.75 4.29 3.92 1mp8A1 GLU 471 HB2 -0.33 0.15 0.12 -0.04 2.09 1.99 1mp8A1 GLU 471 HB3 -0.12 -0.02 -0.03 -0.04 1.99 1.78 1mp8A1 GLU 471 HG2 0.03 -0.05 0.05 -0.04 2.34 2.33 1mp8A1 GLU 471 HG3 -0.02 0.09 0.11 -0.04 2.34 2.48 1mp8A1 ALA 472 H -0.25 0.22 -0.30 -0.55 8.40 7.52 1mp8A1 ALA 472 HA -0.17 0.05 0.41 -0.75 4.34 3.88 1mp8A1 ALA 472 HB3 -0.21 0.03 0.03 -0.04 1.41 1.22 1mp8A1 LEU 473 H -0.15 0.43 -0.11 -0.55 8.37 8.00 1mp8A1 LEU 473 HA -0.17 0.02 0.39 -0.75 4.35 3.83 1mp8A1 LEU 473 HB2 -0.10 -0.03 0.09 -0.04 1.64 1.55 1mp8A1 LEU 473 HB3 -0.09 0.09 0.17 -0.04 1.64 1.77 1mp8A1 LEU 473 HG -0.08 0.03 -0.19 -0.04 1.64 1.36 1mp8A1 LEU 473 HD13 -0.09 -0.01 0.02 -0.04 0.93 0.81 1mp8A1 LEU 473 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.77 1mp8A1 THR 474 H -0.09 0.56 -0.21 -0.55 8.28 7.99 1mp8A1 THR 474 HA -0.12 0.04 0.53 -0.75 4.39 4.08 1mp8A1 THR 474 HB -0.02 0.10 0.17 -0.04 4.32 4.53 1mp8A1 THR 474 HG23 0.10 -0.02 -0.08 -0.04 1.22 1.18 1mp8A1 MET 475 H -0.09 0.52 -0.09 -0.55 8.47 8.27 1mp8A1 MET 475 HA 0.15 0.03 0.30 -0.75 4.52 4.24 1mp8A1 MET 475 HB2 -0.07 -0.01 0.08 -0.04 2.15 2.11 1mp8A1 MET 475 HB3 0.01 0.04 0.05 -0.04 2.03 2.09 1mp8A1 MET 475 HG2 -0.03 0.29 0.12 -0.04 2.63 2.96 1mp8A1 MET 475 HG3 -0.03 0.16 -0.06 -0.04 2.56 2.60 1mp8A1 MET 475 HE3 0.01 -0.02 0.00 -0.04 2.10 2.04 1mp8A1 ARG 476 H -0.20 0.44 -0.30 -0.55 8.46 7.84 1mp8A1 ARG 476 HA -0.21 0.01 0.40 -0.75 4.34 3.79 1mp8A1 ARG 476 HB2 -0.38 0.08 0.10 -0.04 1.90 1.65 1mp8A1 ARG 476 HB3 -0.25 0.15 0.04 -0.04 1.80 1.70 1mp8A1 ARG 476 HG2 -0.17 0.00 -0.08 -0.04 1.67 1.38 1mp8A1 ARG 476 HG3 -0.71 -0.01 0.02 -0.04 1.67 0.93 1mp8A1 ARG 476 HD2 -0.52 -0.07 -0.05 -0.04 3.22 2.53 1mp8A1 ARG 476 HD3 -0.20 0.01 -0.03 -0.04 3.22 2.96 1mp8A1 GLN 477 H -0.39 0.36 -0.48 -0.55 8.47 7.42 1mp8A1 GLN 477 HA -0.27 0.00 0.33 -0.75 4.36 3.67 1mp8A1 GLN 477 HB2 -1.47 0.12 0.02 -0.04 2.15 0.78 1mp8A1 GLN 477 HB3 -0.68 -0.09 0.07 -0.04 2.02 1.29 1mp8A1 GLN 477 HG2 -0.27 -0.09 0.04 -0.04 2.40 2.05 1mp8A1 GLN 477 HG3 -0.34 0.18 0.12 -0.04 2.39 2.31 1mp8A1 GLN 477 HE21 -0.06 -0.04 0.01 -0.04 6.97 6.83 1mp8A1 GLN 477 HE22 -0.14 -0.03 0.02 -0.04 7.69 7.49 1mp8A1 PHE 478 H -0.16 0.51 -0.36 -0.55 8.34 7.78 1mp8A1 PHE 478 HA 0.15 0.12 0.87 -0.75 4.62 5.01 1mp8A1 PHE 478 HB2 -0.02 0.11 0.03 -0.04 3.15 3.23 1mp8A1 PHE 478 HB3 0.17 -0.11 -0.07 -0.04 3.06 3.00 1mp8A1 PHE 478 HD2 -0.11 0.02 -0.07 -0.04 7.28 7.07 1mp8A1 PHE 478 HE2 -0.46 -0.02 -0.10 -0.04 7.38 6.75 1mp8A1 PHE 478 HZ -1.76 -0.05 -0.08 -0.04 7.32 5.40 1mp8A1 ASP 479 H 0.31 0.17 -0.02 -0.55 8.40 8.32 1mp8A1 ASP 479 HA 0.03 0.16 0.72 -0.75 4.63 4.79 1mp8A1 ASP 479 HB2 0.05 0.15 -0.15 -0.04 2.71 2.71 1mp8A1 ASP 479 HB3 0.07 -0.04 0.09 -0.04 2.70 2.78 1mp8A1 HIS 480 H -0.05 0.39 0.06 -0.55 8.41 8.27 1mp8A1 HIS 480 HA -0.34 0.20 0.68 -0.75 4.63 4.42 1mp8A1 HIS 480 HB2 -1.22 0.07 -0.20 -0.04 3.26 1.88 1mp8A1 HIS 480 HB3 -0.32 -0.03 -0.03 -0.04 3.20 2.77 1mp8A1 HIS 480 HD2 -0.50 0.06 0.05 -0.04 6.97 6.54 1mp8A1 HIS 480 HE1 0.08 0.03 -0.13 -0.04 7.75 7.69 1mp8A1 PRO 481 HA -0.28 0.12 0.39 -0.51 4.44 4.16 1mp8A1 PRO 481 HB2 -0.67 0.02 -0.04 -0.04 2.28 1.56 1mp8A1 PRO 481 HB3 -0.36 0.04 0.09 -0.04 2.02 1.75 1mp8A1 PRO 481 HG2 -0.38 0.04 0.07 -0.04 2.03 1.71 1mp8A1 PRO 481 HG3 -0.30 0.06 0.06 -0.04 2.03 1.81 1mp8A1 PRO 481 HD2 -1.78 0.08 0.18 -0.04 3.68 2.12 1mp8A1 PRO 481 HD3 -0.59 0.20 0.19 -0.04 3.65 3.40 1mp8A1 HIS 482 H 0.30 0.04 -0.41 -0.55 8.41 7.79 1mp8A1 HIS 482 HA 0.01 0.30 0.96 -0.75 4.63 5.14 1mp8A1 HIS 482 HB2 0.14 -0.06 0.10 -0.04 3.26 3.41 1mp8A1 HIS 482 HB3 0.01 -0.02 0.18 -0.04 3.20 3.33 1mp8A1 HIS 482 HD2 0.03 -0.04 -0.03 -0.04 6.97 6.88 1mp8A1 HIS 482 HE1 0.03 -0.02 0.04 -0.04 7.75 7.76 1mp8A1 ILE 483 H 0.02 0.59 -0.27 -0.55 8.25 8.03 1mp8A1 ILE 483 HA 0.00 0.09 0.90 -0.75 4.18 4.42 1mp8A1 ILE 483 HB 0.01 -0.04 -0.00 -0.04 1.89 1.82 1mp8A1 ILE 483 HG12 -0.08 0.03 -0.02 -0.04 1.49 1.38 1mp8A1 ILE 483 HG13 -0.04 -0.21 -0.43 -0.04 1.21 0.49 1mp8A1 ILE 483 HG23 -0.04 0.08 -0.14 -0.04 0.93 0.80 1mp8A1 ILE 483 HD13 -0.12 0.02 -0.08 -0.04 0.88 0.66 1mp8A1 VAL 484 H -0.00 0.62 0.08 -0.55 8.24 8.39 1mp8A1 VAL 484 HA -0.01 -0.04 0.29 -0.75 4.13 3.61 1mp8A1 VAL 484 HB -0.01 -0.03 -0.06 -0.04 2.12 1.98 1mp8A1 VAL 484 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 1mp8A1 VAL 484 HG23 -0.01 -0.00 -0.12 -0.04 0.95 0.77 1mp8A1 LYS 485 H -0.01 0.02 0.17 -0.55 8.42 8.05 1mp8A1 LYS 485 HA 0.02 0.23 0.64 -0.75 4.32 4.45 1mp8A1 LYS 485 HB2 -0.00 -0.05 0.15 -0.04 1.87 1.92 1mp8A1 LYS 485 HB3 0.02 -0.06 -0.11 -0.04 1.79 1.60 1mp8A1 LYS 485 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.37 1mp8A1 LYS 485 HG3 0.04 0.13 0.05 -0.04 1.46 1.64 1mp8A1 LYS 485 HD2 0.01 0.11 0.02 -0.04 1.69 1.78 1mp8A1 LYS 485 HD3 -0.02 0.04 0.00 -0.04 1.68 1.66 1mp8A1 LYS 485 HE2 -0.04 -0.16 -0.04 -0.04 2.99 2.72 1mp8A1 LYS 485 HE3 -0.04 -0.05 -0.06 -0.04 2.99 2.80 1mp8A1 LEU 486 H 0.00 0.27 0.11 -0.55 8.37 8.20 1mp8A1 LEU 486 HA -0.02 0.03 0.70 -0.75 4.35 4.31 1mp8A1 LEU 486 HB2 -0.11 -0.01 0.01 -0.04 1.64 1.49 1mp8A1 LEU 486 HB3 -0.10 0.07 0.03 -0.04 1.64 1.59 1mp8A1 LEU 486 HG -0.02 0.04 -0.52 -0.04 1.64 1.09 1mp8A1 LEU 486 HD13 -0.10 0.00 0.03 -0.04 0.93 0.82 1mp8A1 LEU 486 HD23 -0.53 0.02 -0.08 -0.04 0.89 0.27 1mp8A1 ILE 487 H 0.01 0.67 0.45 -0.55 8.25 8.84 1mp8A1 ILE 487 HA 0.10 0.16 0.78 -0.75 4.18 4.46 1mp8A1 ILE 487 HB -0.03 0.02 -0.19 -0.04 1.89 1.66 1mp8A1 ILE 487 HG12 0.07 0.05 -0.17 -0.04 1.49 1.40 1mp8A1 ILE 487 HG13 0.03 -0.05 -0.35 -0.04 1.21 0.80 1mp8A1 ILE 487 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.64 1mp8A1 ILE 487 HD13 0.08 -0.00 -0.23 -0.04 0.88 0.68 1mp8A1 GLY 488 H 0.02 0.43 0.37 -0.55 8.43 8.70 1mp8A1 GLY 488 HA2 0.24 0.01 0.37 -0.51 4.01 4.13 1mp8A1 GLY 488 HA3 0.07 0.21 0.53 -0.51 4.01 4.30 1mp8A1 VAL 489 H 0.05 0.71 0.36 -0.55 8.24 8.81 1mp8A1 VAL 489 HA 0.03 0.20 1.22 -0.75 4.13 4.82 1mp8A1 VAL 489 HB -0.01 0.03 -0.02 -0.04 2.12 2.08 1mp8A1 VAL 489 HG13 -0.09 -0.01 -0.17 -0.04 0.97 0.66 1mp8A1 VAL 489 HG23 0.01 -0.02 -0.20 -0.04 0.95 0.70 1mp8A1 ILE 490 H 0.08 0.76 0.32 -0.55 8.25 8.86 1mp8A1 ILE 490 HA -0.02 0.10 0.95 -0.75 4.18 4.46 1mp8A1 ILE 490 HB -0.09 -0.02 0.23 -0.04 1.89 1.98 1mp8A1 ILE 490 HG12 0.01 0.21 -0.16 -0.04 1.49 1.51 1mp8A1 ILE 490 HG13 0.14 -0.06 -0.32 -0.04 1.21 0.92 1mp8A1 ILE 490 HG23 -0.19 -0.00 0.01 -0.04 0.93 0.70 1mp8A1 ILE 490 HD13 0.04 -0.02 -0.17 -0.04 0.88 0.70 1mp8A1 THR 491 H -0.03 0.15 0.08 -0.55 8.28 7.93 1mp8A1 THR 491 HA -0.01 0.19 0.58 -0.75 4.39 4.40 1mp8A1 THR 491 HB -0.01 0.01 0.12 -0.04 4.32 4.40 1mp8A1 THR 491 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.02 1mp8A1 GLU 492 H -0.09 0.10 -0.20 -0.55 8.60 7.86 1mp8A1 GLU 492 HA -0.06 0.13 0.77 -0.75 4.29 4.38 1mp8A1 GLU 492 HB2 -0.08 0.05 0.03 -0.04 2.09 2.05 1mp8A1 GLU 492 HB3 -0.06 -0.03 -0.02 -0.04 1.99 1.85 1mp8A1 GLU 492 HG2 -0.13 -0.08 -0.03 -0.04 2.34 2.06 1mp8A1 GLU 492 HG3 -0.14 0.14 -0.16 -0.04 2.34 2.14 1mp8A1 ASN 493 H -0.07 0.09 0.07 -0.55 8.53 8.07 1mp8A1 ASN 493 HA -0.10 -0.14 0.26 -0.75 4.76 4.03 1mp8A1 ASN 493 HB2 -0.06 0.01 0.06 -0.04 2.88 2.84 1mp8A1 ASN 493 HB3 -0.06 0.02 -0.03 -0.04 2.79 2.68 1mp8A1 ASN 493 HD21 -0.02 0.05 0.09 -0.04 7.03 7.11 1mp8A1 ASN 493 HD22 -0.03 0.00 0.05 -0.04 7.74 7.72 1mp8A1 PRO 494 HA -0.09 -0.08 0.38 -0.51 4.44 4.15 1mp8A1 PRO 494 HB2 0.06 0.06 -0.05 -0.04 2.28 2.31 1mp8A1 PRO 494 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 1mp8A1 PRO 494 HG2 -0.61 0.04 0.09 -0.04 2.03 1.50 1mp8A1 PRO 494 HG3 -0.04 0.01 0.06 -0.04 2.03 2.03 1mp8A1 PRO 494 HD2 -0.36 0.11 0.35 -0.04 3.68 3.73 1mp8A1 PRO 494 HD3 -0.14 0.05 0.08 -0.04 3.65 3.60 1mp8A1 VAL 495 H -0.04 -0.02 0.02 -0.55 8.24 7.65 1mp8A1 VAL 495 HA -0.06 0.38 0.55 -0.75 4.13 4.25 1mp8A1 VAL 495 HB 0.07 -0.14 0.06 -0.04 2.12 2.07 1mp8A1 VAL 495 HG13 0.23 0.01 -0.14 -0.04 0.97 1.03 1mp8A1 VAL 495 HG23 0.00 -0.02 -0.15 -0.04 0.95 0.75 1mp8A1 TRP 496 H 0.16 0.44 0.39 -0.55 7.97 8.41 1mp8A1 TRP 496 HA 0.19 0.32 1.00 -0.75 4.62 5.38 1mp8A1 TRP 496 HB2 0.02 -0.08 0.04 -0.04 3.23 3.16 1mp8A1 TRP 496 HB3 0.03 0.00 -0.14 -0.04 3.23 3.09 1mp8A1 TRP 496 HD1 0.02 0.17 -0.38 -0.04 7.22 6.98 1mp8A1 TRP 496 HE1 -0.04 -0.09 -0.13 -0.04 10.20 9.90 1mp8A1 TRP 496 HE3 -0.02 -0.03 -0.15 -0.04 7.59 7.34 1mp8A1 TRP 496 HZ2 -0.07 -0.03 -0.05 -0.04 7.44 7.24 1mp8A1 TRP 496 HZ3 -0.02 0.05 -0.10 -0.04 7.13 7.02 1mp8A1 TRP 496 HH2 -0.04 0.00 -0.05 -0.04 7.19 7.06 1mp8A1 ILE 497 H 0.29 0.55 0.28 -0.55 8.25 8.82 1mp8A1 ILE 497 HA 0.02 0.19 1.06 -0.75 4.18 4.70 1mp8A1 ILE 497 HB -0.10 -0.07 0.11 -0.04 1.89 1.79 1mp8A1 ILE 497 HG12 -0.29 0.04 -0.04 -0.04 1.49 1.15 1mp8A1 ILE 497 HG13 -0.51 -0.05 -0.32 -0.04 1.21 0.28 1mp8A1 ILE 497 HG23 -0.13 0.02 -0.18 -0.04 0.93 0.60 1mp8A1 ILE 497 HD13 -0.85 0.00 -0.12 -0.04 0.88 -0.13 1mp8A1 ILE 498 H 0.00 0.87 0.33 -0.55 8.25 8.90 1mp8A1 ILE 498 HA -0.02 0.25 0.92 -0.75 4.18 4.58 1mp8A1 ILE 498 HB -0.08 -0.09 0.05 -0.04 1.89 1.73 1mp8A1 ILE 498 HG12 0.04 -0.01 -0.33 -0.04 1.49 1.16 1mp8A1 ILE 498 HG13 -0.06 0.01 -0.25 -0.04 1.21 0.87 1mp8A1 ILE 498 HG23 -0.11 0.01 -0.20 -0.04 0.93 0.59 1mp8A1 ILE 498 HD13 0.14 -0.01 -0.43 -0.04 0.88 0.55 1mp8A1 MET 499 H -0.02 0.79 0.36 -0.55 8.47 9.04 1mp8A1 MET 499 HA -0.01 0.12 1.07 -0.75 4.52 4.95 1mp8A1 MET 499 HB2 -0.01 -0.06 -0.08 -0.04 2.15 1.95 1mp8A1 MET 499 HB3 -0.01 0.09 -0.01 -0.04 2.03 2.06 1mp8A1 MET 499 HG2 -0.03 -0.08 -0.40 -0.04 2.63 2.09 1mp8A1 MET 499 HG3 -0.02 -0.04 -0.16 -0.04 2.56 2.31 1mp8A1 MET 499 HE3 -0.02 0.03 -0.33 -0.04 2.10 1.74 1mp8A1 GLU 500 H 0.00 0.63 0.23 -0.55 8.60 8.91 1mp8A1 GLU 500 HA 0.02 0.09 0.50 -0.75 4.29 4.14 1mp8A1 GLU 500 HB2 0.00 0.05 0.09 -0.04 2.09 2.19 1mp8A1 GLU 500 HB3 0.01 0.07 0.14 -0.04 1.99 2.17 1mp8A1 GLU 500 HG2 -0.01 -0.09 -0.05 -0.04 2.34 2.14 1mp8A1 GLU 500 HG3 -0.02 0.10 -0.29 -0.04 2.34 2.09 1mp8A1 LEU 501 H 0.01 0.31 0.15 -0.55 8.37 8.29 1mp8A1 LEU 501 HA -0.01 0.08 0.45 -0.75 4.35 4.11 1mp8A1 LEU 501 HB2 -0.00 -0.07 -0.41 -0.04 1.64 1.12 1mp8A1 LEU 501 HB3 -0.00 0.03 -0.08 -0.04 1.64 1.54 1mp8A1 LEU 501 HG -0.01 -0.06 -0.51 -0.04 1.64 1.01 1mp8A1 LEU 501 HD13 -0.01 0.03 -0.17 -0.04 0.93 0.73 1mp8A1 LEU 501 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 1mp8A1 CYS 502 H -0.02 0.20 -0.03 -0.55 8.50 8.10 1mp8A1 CYS 502 HA -0.04 0.11 0.68 -0.75 4.58 4.57 1mp8A1 CYS 502 HB2 -0.04 -0.04 0.04 -0.04 2.97 2.89 1mp8A1 CYS 502 HB3 -0.07 -0.02 -0.46 -0.04 2.97 2.38 1mp8A1 THR 503 H -0.03 0.28 0.04 -0.55 8.28 8.01 1mp8A1 THR 503 HA -0.02 0.01 0.06 -0.75 4.39 3.69 1mp8A1 THR 503 HB -0.01 -0.03 0.07 -0.04 4.32 4.31 1mp8A1 THR 503 HG23 -0.01 0.04 0.07 -0.04 1.22 1.28 1mp8A1 LEU 504 H -0.09 0.37 -0.15 -0.55 8.37 7.95 1mp8A1 LEU 504 HA 0.00 0.09 0.49 -0.75 4.35 4.18 1mp8A1 LEU 504 HB2 -0.32 0.05 -0.20 -0.04 1.64 1.13 1mp8A1 LEU 504 HB3 -0.07 -0.03 -0.00 -0.04 1.64 1.50 1mp8A1 LEU 504 HG -0.07 0.06 -0.30 -0.04 1.64 1.29 1mp8A1 LEU 504 HD13 0.01 -0.02 -0.25 -0.04 0.93 0.62 1mp8A1 LEU 504 HD23 0.05 0.00 -0.17 -0.04 0.89 0.73 1mp8A1 GLY 505 H -0.06 0.42 -0.25 -0.55 8.43 7.98 1mp8A1 GLY 505 HA2 -0.03 0.04 0.28 -0.51 4.01 3.80 1mp8A1 GLY 505 HA3 -0.00 0.06 0.21 -0.51 4.01 3.77 1mp8A1 GLU 506 H 0.01 0.12 0.20 -0.55 8.60 8.38 1mp8A1 GLU 506 HA -0.01 0.17 0.53 -0.75 4.29 4.23 1mp8A1 GLU 506 HB2 0.04 -0.06 0.19 -0.04 2.09 2.21 1mp8A1 GLU 506 HB3 0.03 -0.02 0.13 -0.04 1.99 2.09 1mp8A1 GLU 506 HG2 0.01 0.09 0.10 -0.04 2.34 2.50 1mp8A1 GLU 506 HG3 0.01 -0.02 0.15 -0.04 2.34 2.44 1mp8A1 LEU 507 H -0.00 0.67 0.34 -0.55 8.37 8.84 1mp8A1 LEU 507 HA 0.03 0.07 0.27 -0.75 4.35 3.96 1mp8A1 LEU 507 HB2 -0.06 0.01 -0.10 -0.04 1.64 1.46 1mp8A1 LEU 507 HB3 0.03 0.18 0.19 -0.04 1.64 2.00 1mp8A1 LEU 507 HG 0.10 -0.03 -0.34 -0.04 1.64 1.33 1mp8A1 LEU 507 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.77 1mp8A1 LEU 507 HD23 0.06 -0.02 -0.06 -0.04 0.89 0.83 1mp8A1 ARG 508 H 0.07 0.16 -0.15 -0.55 8.46 7.99 1mp8A1 ARG 508 HA 0.11 0.08 0.30 -0.75 4.34 4.07 1mp8A1 ARG 508 HB2 0.08 -0.06 0.03 -0.04 1.90 1.90 1mp8A1 ARG 508 HB3 0.10 0.16 -0.04 -0.04 1.80 1.97 1mp8A1 ARG 508 HG2 0.14 0.03 -0.09 -0.04 1.67 1.71 1mp8A1 ARG 508 HG3 0.10 -0.05 -0.35 -0.04 1.67 1.33 1mp8A1 ARG 508 HD2 0.18 -0.14 -0.06 -0.04 3.22 3.15 1mp8A1 ARG 508 HD3 0.10 0.00 -0.04 -0.04 3.22 3.24 1mp8A1 SER 509 H 0.08 0.08 -0.18 -0.55 8.46 7.90 1mp8A1 SER 509 HA 0.06 0.08 0.51 -0.75 4.49 4.38 1mp8A1 SER 509 HB2 0.08 0.10 0.06 -0.04 3.95 4.14 1mp8A1 SER 509 HB3 0.06 0.01 0.05 -0.04 3.93 4.00 1mp8A1 PHE 510 H 0.21 0.40 -0.30 -0.55 8.34 8.10 1mp8A1 PHE 510 HA 0.02 0.00 0.37 -0.75 4.62 4.26 1mp8A1 PHE 510 HB2 -0.01 0.14 -0.03 -0.04 3.15 3.20 1mp8A1 PHE 510 HB3 -0.01 0.07 0.09 -0.04 3.06 3.17 1mp8A1 PHE 510 HD2 0.01 0.04 -0.12 -0.04 7.28 7.17 1mp8A1 PHE 510 HE2 0.13 -0.02 -0.11 -0.04 7.38 7.34 1mp8A1 PHE 510 HZ 0.10 -0.06 -0.08 -0.04 7.32 7.24 1mp8A1 LEU 511 H 0.19 0.65 -0.12 -0.55 8.37 8.54 1mp8A1 LEU 511 HA -0.00 -0.01 0.27 -0.75 4.35 3.85 1mp8A1 LEU 511 HB2 0.09 0.11 -0.17 -0.04 1.64 1.63 1mp8A1 LEU 511 HB3 0.09 -0.07 -0.20 -0.04 1.64 1.41 1mp8A1 LEU 511 HG 0.23 0.14 -0.02 -0.04 1.64 1.95 1mp8A1 LEU 511 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.91 1mp8A1 LEU 511 HD23 0.30 -0.01 -0.07 -0.04 0.89 1.08 1mp8A1 GLN 512 H 0.03 0.34 -0.30 -0.55 8.47 7.99 1mp8A1 GLN 512 HA -0.03 0.18 0.53 -0.75 4.36 4.29 1mp8A1 GLN 512 HB2 0.02 -0.03 0.18 -0.04 2.15 2.28 1mp8A1 GLN 512 HB3 0.00 -0.10 0.05 -0.04 2.02 1.93 1mp8A1 GLN 512 HG2 0.03 0.02 0.03 -0.04 2.40 2.44 1mp8A1 GLN 512 HG3 0.04 0.16 0.13 -0.04 2.39 2.68 1mp8A1 GLN 512 HE21 0.07 -0.16 -0.05 -0.04 6.97 6.79 1mp8A1 GLN 512 HE22 0.07 0.36 0.03 -0.04 7.69 8.11 1mp8A1 VAL 513 H -0.04 0.65 -0.00 -0.55 8.24 8.30 1mp8A1 VAL 513 HA -0.03 -0.00 0.40 -0.75 4.13 3.74 1mp8A1 VAL 513 HB -0.10 0.10 0.09 -0.04 2.12 2.17 1mp8A1 VAL 513 HG13 -0.03 -0.03 -0.04 -0.04 0.97 0.82 1mp8A1 VAL 513 HG23 0.00 0.04 0.07 -0.04 0.95 1.02 1mp8A1 ARG 514 H -0.20 0.46 -0.46 -0.55 8.46 7.71 1mp8A1 ARG 514 HA -0.13 0.11 0.86 -0.75 4.34 4.43 1mp8A1 ARG 514 HB2 -0.44 0.13 0.07 -0.04 1.90 1.62 1mp8A1 ARG 514 HB3 -0.22 -0.16 0.12 -0.04 1.80 1.50 1mp8A1 ARG 514 HG2 -0.21 0.01 -0.25 -0.04 1.67 1.17 1mp8A1 ARG 514 HG3 -0.60 0.17 -0.04 -0.04 1.67 1.16 1mp8A1 ARG 514 HD2 -0.17 -0.03 -0.06 -0.04 3.22 2.93 1mp8A1 ARG 514 HD3 -0.81 -0.00 -0.06 -0.04 3.22 2.30 1mp8A1 LYS 515 H -0.19 0.42 -0.43 -0.55 8.42 7.66 1mp8A1 LYS 515 HA -0.36 0.13 0.41 -0.75 4.32 3.74 1mp8A1 LYS 515 HB2 -0.35 0.16 0.25 -0.04 1.87 1.89 1mp8A1 LYS 515 HB3 -0.61 -0.07 0.13 -0.04 1.79 1.20 1mp8A1 LYS 515 HG2 -1.75 -0.07 -0.22 -0.04 1.46 -0.62 1mp8A1 LYS 515 HG3 -1.28 0.02 0.05 -0.04 1.46 0.21 1mp8A1 LYS 515 HD2 -0.31 0.07 0.04 -0.04 1.69 1.46 1mp8A1 LYS 515 HD3 -0.50 -0.06 0.01 -0.04 1.68 1.10 1mp8A1 LYS 515 HE2 -0.37 -0.05 -0.03 -0.04 2.99 2.49 1mp8A1 LYS 515 HE3 -0.30 0.05 -0.02 -0.04 2.99 2.67 1mp8A1 TYR 516 H -0.14 0.10 -0.30 -0.55 8.29 7.40 1mp8A1 TYR 516 HA -0.13 0.23 0.74 -0.75 4.56 4.64 1mp8A1 TYR 516 HB2 -0.08 -0.00 0.00 -0.04 3.06 2.94 1mp8A1 TYR 516 HB3 -0.07 -0.02 0.11 -0.04 2.98 2.96 1mp8A1 TYR 516 HD2 -0.09 0.03 -0.01 -0.04 7.15 7.03 1mp8A1 TYR 516 HE2 -0.09 -0.00 -0.02 -0.04 6.85 6.70 1mp8A1 SER 517 H -0.07 0.32 -0.30 -0.55 8.46 7.87 1mp8A1 SER 517 HA 0.01 0.20 0.97 -0.75 4.49 4.91 1mp8A1 SER 517 HB2 -0.02 -0.03 0.01 -0.04 3.95 3.86 1mp8A1 SER 517 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 1mp8A1 LEU 518 H -0.06 0.49 0.07 -0.55 8.37 8.33 1mp8A1 LEU 518 HA 0.00 0.03 0.74 -0.75 4.35 4.37 1mp8A1 LEU 518 HB2 0.00 0.19 0.15 -0.04 1.64 1.93 1mp8A1 LEU 518 HB3 0.02 -0.02 -0.08 -0.04 1.64 1.51 1mp8A1 LEU 518 HG -0.09 -0.03 -0.02 -0.04 1.64 1.45 1mp8A1 LEU 518 HD13 0.13 0.01 -0.09 -0.04 0.93 0.93 1mp8A1 LEU 518 HD23 0.15 -0.02 0.01 -0.04 0.89 0.98 1mp8A1 ASP 519 H -0.01 0.09 0.19 -0.55 8.40 8.13 1mp8A1 ASP 519 HA -0.01 0.23 0.43 -0.75 4.63 4.53 1mp8A1 ASP 519 HB2 -0.02 -0.07 0.17 -0.04 2.71 2.75 1mp8A1 ASP 519 HB3 -0.01 0.13 0.10 -0.04 2.70 2.88 1mp8A1 LEU 520 H -0.02 0.21 0.19 -0.55 8.37 8.20 1mp8A1 LEU 520 HA -0.05 0.15 0.44 -0.75 4.35 4.14 1mp8A1 LEU 520 HB2 -0.02 0.13 0.18 -0.04 1.64 1.88 1mp8A1 LEU 520 HB3 -0.03 -0.03 0.16 -0.04 1.64 1.70 1mp8A1 LEU 520 HG -0.04 -0.08 -0.11 -0.04 1.64 1.38 1mp8A1 LEU 520 HD13 -0.05 0.00 0.08 -0.04 0.93 0.92 1mp8A1 LEU 520 HD23 -0.03 0.03 0.09 -0.04 0.89 0.94 1mp8A1 ALA 521 H -0.04 0.12 -0.20 -0.55 8.40 7.73 1mp8A1 ALA 521 HA -0.06 0.07 0.37 -0.75 4.34 3.97 1mp8A1 ALA 521 HB3 -0.04 0.04 -0.00 -0.04 1.41 1.36 1mp8A1 SER 522 H -0.10 0.23 -0.38 -0.55 8.46 7.66 1mp8A1 SER 522 HA -0.24 0.04 0.35 -0.75 4.49 3.89 1mp8A1 SER 522 HB2 -0.14 0.15 0.07 -0.04 3.95 3.98 1mp8A1 SER 522 HB3 -0.33 0.05 -0.00 -0.04 3.93 3.61 1mp8A1 LEU 523 H -0.18 0.41 -0.13 -0.55 8.37 7.92 1mp8A1 LEU 523 HA -0.24 0.02 0.38 -0.75 4.35 3.76 1mp8A1 LEU 523 HB2 -0.09 0.05 0.06 -0.04 1.64 1.62 1mp8A1 LEU 523 HB3 -0.07 -0.03 -0.10 -0.04 1.64 1.40 1mp8A1 LEU 523 HG -0.06 0.12 -0.08 -0.04 1.64 1.57 1mp8A1 LEU 523 HD13 -0.09 0.03 -0.02 -0.04 0.93 0.81 1mp8A1 LEU 523 HD23 0.05 0.01 -0.05 -0.04 0.89 0.85 1mp8A1 ILE 524 H -0.11 0.62 -0.17 -0.55 8.25 8.05 1mp8A1 ILE 524 HA -0.01 0.01 0.50 -0.75 4.18 3.93 1mp8A1 ILE 524 HB -0.05 0.09 0.11 -0.04 1.89 1.99 1mp8A1 ILE 524 HG12 -0.03 -0.05 -0.00 -0.04 1.49 1.36 1mp8A1 ILE 524 HG13 -0.06 0.19 0.07 -0.04 1.21 1.38 1mp8A1 ILE 524 HG23 0.00 -0.03 -0.14 -0.04 0.93 0.72 1mp8A1 ILE 524 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.71 1mp8A1 LEU 525 H -0.11 0.66 -0.12 -0.55 8.37 8.26 1mp8A1 LEU 525 HA 0.08 -0.03 0.49 -0.75 4.35 4.13 1mp8A1 LEU 525 HB2 -0.04 0.03 0.13 -0.04 1.64 1.72 1mp8A1 LEU 525 HB3 -0.17 0.18 0.19 -0.04 1.64 1.79 1mp8A1 LEU 525 HG 0.15 -0.05 -0.33 -0.04 1.64 1.37 1mp8A1 LEU 525 HD13 0.12 -0.02 0.04 -0.04 0.93 1.02 1mp8A1 LEU 525 HD23 0.08 0.04 -0.01 -0.04 0.89 0.96 1mp8A1 TYR 526 H -0.20 0.59 -0.23 -0.55 8.29 7.90 1mp8A1 TYR 526 HA 0.02 -0.04 0.38 -0.75 4.56 4.17 1mp8A1 TYR 526 HB2 0.05 0.16 0.10 -0.04 3.06 3.33 1mp8A1 TYR 526 HB3 0.05 -0.09 -0.02 -0.04 2.98 2.88 1mp8A1 TYR 526 HD2 0.07 -0.07 -0.12 -0.04 7.15 6.99 1mp8A1 TYR 526 HE2 0.17 -0.00 -0.17 -0.04 6.85 6.81 1mp8A1 ALA 527 H 0.14 0.50 -0.13 -0.55 8.40 8.36 1mp8A1 ALA 527 HA 0.23 -0.01 0.44 -0.75 4.34 4.25 1mp8A1 ALA 527 HB3 0.09 0.03 0.08 -0.04 1.41 1.57 1mp8A1 TYR 528 H 0.22 0.63 -0.16 -0.55 8.29 8.43 1mp8A1 TYR 528 HA 0.09 -0.02 0.37 -0.75 4.56 4.24 1mp8A1 TYR 528 HB2 0.03 0.01 -0.02 -0.04 3.06 3.04 1mp8A1 TYR 528 HB3 0.01 0.13 0.17 -0.04 2.98 3.25 1mp8A1 TYR 528 HD2 0.01 0.02 -0.06 -0.04 7.15 7.08 1mp8A1 TYR 528 HE2 0.03 0.03 -0.04 -0.04 6.85 6.83 1mp8A1 GLN 529 H 0.06 0.74 -0.09 -0.55 8.47 8.65 1mp8A1 GLN 529 HA -0.50 -0.03 0.36 -0.75 4.36 3.44 1mp8A1 GLN 529 HB2 -0.14 0.06 0.17 -0.04 2.15 2.21 1mp8A1 GLN 529 HB3 -0.99 0.01 0.07 -0.04 2.02 1.07 1mp8A1 GLN 529 HG2 -0.33 -0.06 0.05 -0.04 2.40 2.02 1mp8A1 GLN 529 HG3 0.05 0.19 0.08 -0.04 2.39 2.66 1mp8A1 GLN 529 HE21 0.19 0.47 0.17 -0.04 6.97 7.76 1mp8A1 GLN 529 HE22 0.15 -0.06 0.03 -0.04 7.69 7.77 1mp8A1 LEU 530 H -0.00 0.62 -0.18 -0.55 8.37 8.26 1mp8A1 LEU 530 HA -0.09 0.01 0.46 -0.75 4.35 3.98 1mp8A1 LEU 530 HB2 0.30 0.15 0.12 -0.04 1.64 2.16 1mp8A1 LEU 530 HB3 0.10 -0.10 0.00 -0.04 1.64 1.60 1mp8A1 LEU 530 HG 0.07 0.24 0.05 -0.04 1.64 1.96 1mp8A1 LEU 530 HD13 0.15 -0.03 -0.13 -0.04 0.93 0.88 1mp8A1 LEU 530 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.71 1mp8A1 SER 531 H -0.09 0.62 -0.20 -0.55 8.46 8.24 1mp8A1 SER 531 HA -0.62 -0.06 0.39 -0.75 4.49 3.44 1mp8A1 SER 531 HB2 -0.08 -0.11 -0.01 -0.04 3.95 3.71 1mp8A1 SER 531 HB3 0.02 0.11 0.04 -0.04 3.93 4.06 1mp8A1 THR 532 H -0.35 0.52 -0.25 -0.55 8.28 7.65 1mp8A1 THR 532 HA -0.15 -0.01 0.55 -0.75 4.39 4.02 1mp8A1 THR 532 HB 0.06 -0.06 0.09 -0.04 4.32 4.36 1mp8A1 THR 532 HG23 -0.60 0.07 0.03 -0.04 1.22 0.68 1mp8A1 ALA 533 H -0.20 0.52 -0.07 -0.55 8.40 8.11 1mp8A1 ALA 533 HA -0.92 -0.01 0.38 -0.75 4.34 3.04 1mp8A1 ALA 533 HB3 -0.14 0.03 0.09 -0.04 1.41 1.34 1mp8A1 LEU 534 H -0.45 0.57 -0.16 -0.55 8.37 7.78 1mp8A1 LEU 534 HA -0.51 0.04 0.47 -0.75 4.35 3.60 1mp8A1 LEU 534 HB2 -1.23 0.07 0.11 -0.04 1.64 0.55 1mp8A1 LEU 534 HB3 -2.50 -0.10 0.03 -0.04 1.64 -0.97 1mp8A1 LEU 534 HG -0.48 0.13 0.01 -0.04 1.64 1.26 1mp8A1 LEU 534 HD13 -0.57 -0.01 -0.10 -0.04 0.93 0.21 1mp8A1 LEU 534 HD23 -0.38 -0.02 -0.01 -0.04 0.89 0.44 1mp8A1 ALA 535 H -0.31 0.77 -0.09 -0.55 8.40 8.23 1mp8A1 ALA 535 HA 0.02 -0.13 0.52 -0.75 4.34 3.99 1mp8A1 ALA 535 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 1mp8A1 TYR 536 H -0.10 0.62 -0.22 -0.55 8.29 8.04 1mp8A1 TYR 536 HA -0.05 0.02 0.53 -0.75 4.56 4.30 1mp8A1 TYR 536 HB2 -0.17 -0.02 0.12 -0.04 3.06 2.95 1mp8A1 TYR 536 HB3 -0.52 0.16 0.21 -0.04 2.98 2.79 1mp8A1 TYR 536 HD2 -0.09 0.02 -0.02 -0.04 7.15 7.02 1mp8A1 TYR 536 HE2 0.10 0.01 -0.04 -0.04 6.85 6.87 1mp8A1 LEU 537 H -0.17 0.52 -0.07 -0.55 8.37 8.11 1mp8A1 LEU 537 HA -0.30 0.07 0.32 -0.75 4.35 3.69 1mp8A1 LEU 537 HB2 -0.16 -0.01 0.20 -0.04 1.64 1.63 1mp8A1 LEU 537 HB3 0.06 0.07 0.03 -0.04 1.64 1.77 1mp8A1 LEU 537 HG -0.19 0.18 0.06 -0.04 1.64 1.64 1mp8A1 LEU 537 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.75 1mp8A1 LEU 537 HD23 -0.83 -0.00 -0.07 -0.04 0.89 -0.05 1mp8A1 GLU 538 H -0.09 0.58 -0.16 -0.55 8.60 8.39 1mp8A1 GLU 538 HA 0.07 -0.01 0.47 -0.75 4.29 4.07 1mp8A1 GLU 538 HB2 0.27 -0.01 0.18 -0.04 2.09 2.49 1mp8A1 GLU 538 HB3 0.11 0.06 0.21 -0.04 1.99 2.33 1mp8A1 GLU 538 HG2 0.08 0.07 -0.10 -0.04 2.34 2.35 1mp8A1 GLU 538 HG3 0.11 -0.05 0.12 -0.04 2.34 2.48 1mp8A1 SER 539 H -0.04 0.60 -0.13 -0.55 8.46 8.35 1mp8A1 SER 539 HA 0.01 -0.02 0.56 -0.75 4.49 4.28 1mp8A1 SER 539 HB2 0.01 -0.08 0.14 -0.04 3.95 3.98 1mp8A1 SER 539 HB3 0.01 0.03 0.19 -0.04 3.93 4.12 1mp8A1 LYS 540 H -0.13 0.35 -0.46 -0.55 8.42 7.63 1mp8A1 LYS 540 HA -0.05 0.08 0.63 -0.75 4.32 4.22 1mp8A1 LYS 540 HB2 -0.09 0.07 0.10 -0.04 1.87 1.91 1mp8A1 LYS 540 HB3 0.04 -0.03 0.10 -0.04 1.79 1.86 1mp8A1 LYS 540 HG2 -0.56 0.04 -0.03 -0.04 1.46 0.86 1mp8A1 LYS 540 HG3 -0.58 -0.06 -0.05 -0.04 1.46 0.72 1mp8A1 LYS 540 HD2 -0.04 0.00 0.06 -0.04 1.69 1.67 1mp8A1 LYS 540 HD3 -0.09 -0.02 0.00 -0.04 1.68 1.54 1mp8A1 LYS 540 HE2 0.06 -0.05 0.02 -0.04 2.99 2.97 1mp8A1 LYS 540 HE3 0.08 0.05 0.04 -0.04 2.99 3.12 1mp8A1 ARG 541 H 0.02 0.39 -0.51 -0.55 8.46 7.81 1mp8A1 ARG 541 HA 0.05 -0.03 0.34 -0.75 4.34 3.94 1mp8A1 ARG 541 HB2 0.05 0.16 -0.03 -0.04 1.90 2.03 1mp8A1 ARG 541 HB3 0.04 -0.11 0.18 -0.04 1.80 1.86 1mp8A1 ARG 541 HG2 0.03 -0.01 0.03 -0.04 1.67 1.67 1mp8A1 ARG 541 HG3 0.02 0.10 -0.30 -0.04 1.67 1.45 1mp8A1 ARG 541 HD2 0.02 -0.04 0.00 -0.04 3.22 3.16 1mp8A1 ARG 541 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 1mp8A1 PHE 542 H 0.15 0.60 -0.10 -0.55 8.34 8.44 1mp8A1 PHE 542 HA 0.05 0.17 0.91 -0.75 4.62 5.00 1mp8A1 PHE 542 HB2 0.16 0.12 -0.10 -0.04 3.15 3.29 1mp8A1 PHE 542 HB3 -0.02 -0.06 0.03 -0.04 3.06 2.97 1mp8A1 PHE 542 HD2 0.02 -0.04 -0.20 -0.04 7.28 7.02 1mp8A1 PHE 542 HE2 -0.04 -0.06 -0.11 -0.04 7.38 7.14 1mp8A1 PHE 542 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.17 1mp8A1 VAL 543 H -0.49 0.26 0.04 -0.55 8.24 7.51 1mp8A1 VAL 543 HA -0.04 0.01 0.60 -0.75 4.13 3.95 1mp8A1 VAL 543 HB -0.17 0.11 0.00 -0.04 2.12 2.02 1mp8A1 VAL 543 HG13 0.07 -0.02 -0.38 -0.04 0.97 0.61 1mp8A1 VAL 543 HG23 0.00 0.02 -0.21 -0.04 0.95 0.73 1mp8A1 HIS 544 H 0.12 0.08 0.09 -0.55 8.41 8.15 1mp8A1 HIS 544 HA 0.01 0.22 0.40 -0.75 4.63 4.50 1mp8A1 HIS 544 HB2 0.08 0.10 0.03 -0.04 3.26 3.44 1mp8A1 HIS 544 HB3 0.06 -0.11 0.12 -0.04 3.20 3.23 1mp8A1 HIS 544 HD2 0.01 0.05 -0.05 -0.04 6.97 6.94 1mp8A1 HIS 544 HE1 0.01 0.20 -0.18 -0.04 7.75 7.74 1mp8A1 ARG 545 H 0.19 -0.00 -0.05 -0.55 8.46 8.05 1mp8A1 ARG 545 HA 0.20 -0.05 0.24 -0.75 4.34 3.98 1mp8A1 ARG 545 HB2 -0.17 0.26 0.10 -0.04 1.90 2.04 1mp8A1 ARG 545 HB3 -0.31 -0.01 0.11 -0.04 1.80 1.55 1mp8A1 ARG 545 HG2 -0.12 -0.09 -0.13 -0.04 1.67 1.29 1mp8A1 ARG 545 HG3 -0.13 -0.08 -0.68 -0.04 1.67 0.74 1mp8A1 ARG 545 HD2 -0.29 -0.02 -0.12 -0.04 3.22 2.75 1mp8A1 ARG 545 HD3 -0.29 0.11 -0.14 -0.04 3.22 2.85 1mp8A1 ASP 546 H 0.76 0.02 -0.56 -0.55 8.40 8.07 1mp8A1 ASP 546 HA 0.11 0.20 0.70 -0.75 4.63 4.89 1mp8A1 ASP 546 HB2 0.04 0.08 -0.37 -0.04 2.71 2.43 1mp8A1 ASP 546 HB3 0.18 0.00 0.01 -0.04 2.70 2.85 1mp8A1 ILE 547 H 0.16 0.08 -0.07 -0.55 8.25 7.87 1mp8A1 ILE 547 HA -0.16 0.10 0.54 -0.75 4.18 3.90 1mp8A1 ILE 547 HB 0.23 0.00 -0.02 -0.04 1.89 2.06 1mp8A1 ILE 547 HG12 -0.39 0.09 -0.03 -0.04 1.49 1.12 1mp8A1 ILE 547 HG13 -0.22 -0.22 -0.06 -0.04 1.21 0.67 1mp8A1 ILE 547 HG23 0.22 0.02 -0.17 -0.04 0.93 0.96 1mp8A1 ILE 547 HD13 0.17 0.00 0.05 -0.04 0.88 1.05 1mp8A1 ALA 548 H 0.01 0.31 0.19 -0.55 8.40 8.37 1mp8A1 ALA 548 HA 0.27 0.13 0.49 -0.75 4.34 4.48 1mp8A1 ALA 548 HB3 -0.58 0.05 -0.17 -0.04 1.41 0.67 1mp8A1 ALA 549 H 0.30 0.26 0.12 -0.55 8.40 8.53 1mp8A1 ALA 549 HA 0.11 0.11 0.20 -0.75 4.34 4.01 1mp8A1 ALA 549 HB3 0.18 0.05 0.02 -0.04 1.41 1.61 1mp8A1 ARG 550 H 0.02 0.09 -0.26 -0.55 8.46 7.75 1mp8A1 ARG 550 HA 0.03 -0.01 0.39 -0.75 4.34 4.00 1mp8A1 ARG 550 HB2 -0.02 0.02 0.10 -0.04 1.90 1.97 1mp8A1 ARG 550 HB3 -0.02 -0.01 0.06 -0.04 1.80 1.79 1mp8A1 ARG 550 HG2 -0.17 -0.05 -0.17 -0.04 1.67 1.24 1mp8A1 ARG 550 HG3 -0.08 0.04 -0.30 -0.04 1.67 1.28 1mp8A1 ARG 550 HD2 -0.13 0.01 -0.06 -0.04 3.22 3.00 1mp8A1 ARG 550 HD3 -0.30 -0.02 -0.06 -0.04 3.22 2.81 1mp8A1 ASN 551 H -0.01 0.45 -0.53 -0.55 8.53 7.90 1mp8A1 ASN 551 HA 0.01 0.15 0.74 -0.75 4.76 4.90 1mp8A1 ASN 551 HB2 0.01 0.06 0.13 -0.04 2.88 3.03 1mp8A1 ASN 551 HB3 0.08 -0.04 0.14 -0.04 2.79 2.93 1mp8A1 ASN 551 HD21 -0.09 -0.07 -0.17 -0.04 7.03 6.67 1mp8A1 ASN 551 HD22 -0.02 0.51 0.01 -0.04 7.74 8.20 1mp8A1 VAL 552 H 0.01 0.41 -0.21 -0.55 8.24 7.90 1mp8A1 VAL 552 HA -0.00 0.16 1.07 -0.75 4.13 4.61 1mp8A1 VAL 552 HB 0.01 0.00 0.12 -0.04 2.12 2.22 1mp8A1 VAL 552 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.76 1mp8A1 VAL 552 HG23 0.04 0.02 -0.16 -0.04 0.95 0.81 1mp8A1 LEU 553 H -0.03 0.75 0.32 -0.55 8.37 8.86 1mp8A1 LEU 553 HA -0.06 0.21 0.86 -0.75 4.35 4.60 1mp8A1 LEU 553 HB2 -0.04 0.00 -0.06 -0.04 1.64 1.50 1mp8A1 LEU 553 HB3 -0.05 0.03 -0.04 -0.04 1.64 1.54 1mp8A1 LEU 553 HG -0.01 -0.07 -0.29 -0.04 1.64 1.23 1mp8A1 LEU 553 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.76 1mp8A1 LEU 553 HD23 -0.01 0.02 -0.18 -0.04 0.89 0.67 1mp8A1 VAL 554 H -0.14 0.64 0.11 -0.55 8.24 8.30 1mp8A1 VAL 554 HA -0.28 0.15 1.03 -0.75 4.13 4.28 1mp8A1 VAL 554 HB -0.46 0.02 -0.17 -0.04 2.12 1.46 1mp8A1 VAL 554 HG13 -0.93 -0.02 -0.25 -0.04 0.97 -0.28 1mp8A1 VAL 554 HG23 -0.51 0.01 -0.26 -0.04 0.95 0.15 1mp8A1 SER 555 H -0.13 0.58 0.26 -0.55 8.46 8.62 1mp8A1 SER 555 HA -0.07 -0.12 0.69 -0.75 4.49 4.23 1mp8A1 SER 555 HB2 -0.04 0.09 0.02 -0.04 3.95 3.97 1mp8A1 SER 555 HB3 -0.04 0.00 -0.04 -0.04 3.93 3.81 1mp8A1 SER 556 H -0.10 0.55 0.24 -0.55 8.46 8.60 1mp8A1 SER 556 HA -0.04 0.15 0.38 -0.75 4.49 4.24 1mp8A1 SER 556 HB2 0.02 -0.06 0.16 -0.04 3.95 4.04 1mp8A1 SER 556 HB3 -0.00 0.18 -0.04 -0.04 3.93 4.02 1mp8A1 ASN 557 H 0.07 0.19 0.10 -0.55 8.53 8.34 1mp8A1 ASN 557 HA 0.23 0.13 0.38 -0.75 4.76 4.74 1mp8A1 ASN 557 HB2 0.12 -0.03 0.05 -0.04 2.88 2.98 1mp8A1 ASN 557 HB3 0.19 0.04 -0.02 -0.04 2.79 2.95 1mp8A1 ASN 557 HD21 0.13 0.03 -0.00 -0.04 7.03 7.15 1mp8A1 ASN 557 HD22 0.11 0.00 0.01 -0.04 7.74 7.81 1mp8A1 ASP 558 H 0.09 0.00 -0.44 -0.55 8.40 7.51 1mp8A1 ASP 558 HA 0.24 0.29 0.93 -0.75 4.63 5.33 1mp8A1 ASP 558 HB2 0.10 0.03 0.16 -0.04 2.71 2.96 1mp8A1 ASP 558 HB3 0.09 0.01 -0.04 -0.04 2.70 2.72 1mp8A1 CYS 559 H 0.05 0.52 -0.28 -0.55 8.50 8.24 1mp8A1 CYS 559 HA 0.16 0.14 0.65 -0.75 4.58 4.78 1mp8A1 CYS 559 HB2 0.09 0.10 -0.28 -0.04 2.97 2.84 1mp8A1 CYS 559 HB3 0.02 -0.17 -0.02 -0.04 2.97 2.76 1mp8A1 VAL 560 H 0.06 0.19 0.13 -0.55 8.24 8.07 1mp8A1 VAL 560 HA -0.14 0.14 1.07 -0.75 4.13 4.45 1mp8A1 VAL 560 HB -0.14 0.08 0.09 -0.04 2.12 2.10 1mp8A1 VAL 560 HG13 -0.68 -0.02 -0.13 -0.04 0.97 0.10 1mp8A1 VAL 560 HG23 -0.00 -0.02 -0.03 -0.04 0.95 0.86 1mp8A1 LYS 561 H -0.04 0.66 0.29 -0.55 8.42 8.78 1mp8A1 LYS 561 HA 0.09 0.25 0.73 -0.75 4.32 4.64 1mp8A1 LYS 561 HB2 -0.01 -0.09 -0.20 -0.04 1.87 1.53 1mp8A1 LYS 561 HB3 0.01 -0.01 -0.43 -0.04 1.79 1.32 1mp8A1 LYS 561 HG2 0.05 0.20 -0.23 -0.04 1.46 1.44 1mp8A1 LYS 561 HG3 0.00 -0.17 -0.60 -0.04 1.46 0.66 1mp8A1 LYS 561 HD2 -0.03 -0.09 -0.27 -0.04 1.69 1.26 1mp8A1 LYS 561 HD3 -0.05 0.09 -0.38 -0.04 1.68 1.29 1mp8A1 LYS 561 HE2 -0.08 0.04 -0.09 -0.04 2.99 2.81 1mp8A1 LYS 561 HE3 -0.05 -0.11 -0.13 -0.04 2.99 2.66 1mp8A1 LEU 562 H 0.01 0.69 0.34 -0.55 8.37 8.87 1mp8A1 LEU 562 HA -0.00 0.04 0.69 -0.75 4.35 4.32 1mp8A1 LEU 562 HB2 -0.02 -0.03 0.27 -0.04 1.64 1.82 1mp8A1 LEU 562 HB3 0.02 0.13 0.04 -0.04 1.64 1.79 1mp8A1 LEU 562 HG -0.07 0.03 0.14 -0.04 1.64 1.70 1mp8A1 LEU 562 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.74 1mp8A1 LEU 562 HD23 -0.10 -0.01 0.02 -0.04 0.89 0.76 1mp8A1 GLY 563 H 0.03 0.65 0.39 -0.55 8.43 8.96 1mp8A1 GLY 563 HA2 0.01 0.07 0.39 -0.51 4.01 3.98 1mp8A1 GLY 563 HA3 0.02 -0.01 0.26 -0.51 4.01 3.77 1mp8A1 ASP 564 H 0.02 0.10 0.01 -0.55 8.40 7.99 1mp8A1 ASP 564 HA 0.02 -0.01 0.16 -0.75 4.63 4.05 1mp8A1 ASP 564 HB2 0.01 0.22 0.34 -0.04 2.71 3.23 1mp8A1 ASP 564 HB3 0.01 -0.02 0.08 -0.04 2.70 2.72 1mp8A1 LEU 584 HA 0.04 0.04 0.19 -0.75 4.35 3.86 1mp8A1 PRO 585 HA 0.18 0.11 0.56 -0.51 4.44 4.78 1mp8A1 PRO 585 HB2 0.08 -0.04 0.15 -0.04 2.28 2.43 1mp8A1 PRO 585 HB3 -0.14 0.04 0.06 -0.04 2.02 1.94 1mp8A1 PRO 585 HG2 0.14 0.02 0.02 -0.04 2.03 2.18 1mp8A1 PRO 585 HG3 0.00 0.07 0.06 -0.04 2.03 2.13 1mp8A1 PRO 585 HD2 0.10 0.11 0.06 -0.04 3.68 3.91 1mp8A1 PRO 585 HD3 0.03 0.14 0.12 -0.04 3.65 3.89 1mp8A1 ILE 586 H 0.14 0.68 -0.24 -0.55 8.25 8.28 1mp8A1 ILE 586 HA 0.08 0.04 0.22 -0.75 4.18 3.77 1mp8A1 ILE 586 HB 0.05 -0.06 0.13 -0.04 1.89 1.97 1mp8A1 ILE 586 HG12 0.05 0.22 0.01 -0.04 1.49 1.74 1mp8A1 ILE 586 HG13 0.00 -0.05 -0.00 -0.04 1.21 1.12 1mp8A1 ILE 586 HG23 -0.07 0.02 -0.10 -0.04 0.93 0.75 1mp8A1 ILE 586 HD13 -0.00 -0.00 -0.05 -0.04 0.88 0.78 1mp8A1 LYS 587 H 0.26 0.10 -0.19 -0.55 8.42 8.03 1mp8A1 LYS 587 HA -0.04 0.09 0.29 -0.75 4.32 3.91 1mp8A1 LYS 587 HB2 -0.04 -0.03 -0.02 -0.04 1.87 1.74 1mp8A1 LYS 587 HB3 -0.12 0.04 -0.05 -0.04 1.79 1.62 1mp8A1 LYS 587 HG2 -0.04 0.01 -0.07 -0.04 1.46 1.31 1mp8A1 LYS 587 HG3 0.02 -0.14 -0.02 -0.04 1.46 1.28 1mp8A1 LYS 587 HD2 0.15 -0.09 -0.01 -0.04 1.69 1.70 1mp8A1 LYS 587 HD3 0.04 0.29 -0.04 -0.04 1.68 1.93 1mp8A1 LYS 587 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 1mp8A1 LYS 587 HE3 0.04 -0.21 -0.05 -0.04 2.99 2.73 1mp8A1 TRP 588 H 0.63 0.45 -0.40 -0.55 7.97 8.09 1mp8A1 TRP 588 HA 0.22 0.13 0.77 -0.75 4.62 4.99 1mp8A1 TRP 588 HB2 0.14 0.12 0.06 -0.04 3.23 3.52 1mp8A1 TRP 588 HB3 0.20 -0.01 0.09 -0.04 3.23 3.47 1mp8A1 TRP 588 HD1 0.18 0.13 0.12 -0.04 7.22 7.61 1mp8A1 TRP 588 HE1 0.14 -0.16 0.01 -0.04 10.20 10.15 1mp8A1 TRP 588 HE3 0.10 -0.01 -0.16 -0.04 7.59 7.49 1mp8A1 TRP 588 HZ2 0.12 -0.05 -0.01 -0.04 7.44 7.46 1mp8A1 TRP 588 HZ3 0.08 -0.02 -0.05 -0.04 7.13 7.11 1mp8A1 TRP 588 HH2 0.09 0.01 -0.03 -0.04 7.19 7.22 1mp8A1 MET 589 H 0.23 0.43 -0.15 -0.55 8.47 8.44 1mp8A1 MET 589 HA 0.18 0.03 0.24 -0.75 4.52 4.21 1mp8A1 MET 589 HB2 0.02 0.10 0.07 -0.04 2.15 2.29 1mp8A1 MET 589 HB3 -0.09 -0.04 -0.06 -0.04 2.03 1.79 1mp8A1 MET 589 HG2 0.20 -0.04 -0.09 -0.04 2.63 2.66 1mp8A1 MET 589 HG3 0.24 0.11 -0.17 -0.04 2.56 2.70 1mp8A1 MET 589 HE3 0.07 -0.01 -0.22 -0.04 2.10 1.90 1mp8A1 ALA 590 H -0.24 0.03 0.19 -0.55 8.40 7.83 1mp8A1 ALA 590 HA -2.48 0.27 0.53 -0.75 4.34 1.90 1mp8A1 ALA 590 HB3 -0.38 0.01 0.19 -0.04 1.41 1.19 1mp8A1 PRO 591 HA -0.45 0.07 0.37 -0.51 4.44 3.92 1mp8A1 PRO 591 HB2 -0.79 0.03 0.08 -0.04 2.28 1.56 1mp8A1 PRO 591 HB3 -0.39 0.05 0.11 -0.04 2.02 1.75 1mp8A1 PRO 591 HG2 -1.01 0.16 0.14 -0.04 2.03 1.28 1mp8A1 PRO 591 HG3 -0.72 0.11 0.09 -0.04 2.03 1.47 1mp8A1 PRO 591 HD2 -1.17 0.11 0.24 -0.04 3.68 2.82 1mp8A1 PRO 591 HD3 -2.97 0.27 0.25 -0.04 3.65 1.15 1mp8A1 GLU 592 H -0.46 0.21 -0.09 -0.55 8.60 7.71 1mp8A1 GLU 592 HA -0.12 0.10 0.38 -0.75 4.29 3.90 1mp8A1 GLU 592 HB2 -0.00 0.01 0.07 -0.04 2.09 2.13 1mp8A1 GLU 592 HB3 -0.14 0.08 0.10 -0.04 1.99 1.98 1mp8A1 GLU 592 HG2 -0.23 0.15 -0.22 -0.04 2.34 2.01 1mp8A1 GLU 592 HG3 -0.11 -0.03 -0.08 -0.04 2.34 2.07 1mp8A1 SER 593 H -0.40 0.16 -0.41 -0.55 8.46 7.26 1mp8A1 SER 593 HA -0.63 0.05 0.63 -0.75 4.49 3.79 1mp8A1 SER 593 HB2 -0.34 0.09 0.09 -0.04 3.95 3.74 1mp8A1 SER 593 HB3 -0.84 0.01 -0.01 -0.04 3.93 3.04 1mp8A1 ILE 594 H -0.33 0.50 -0.06 -0.55 8.25 7.81 1mp8A1 ILE 594 HA -0.14 0.03 0.34 -0.75 4.18 3.65 1mp8A1 ILE 594 HB -0.28 0.05 0.16 -0.04 1.89 1.78 1mp8A1 ILE 594 HG12 -0.11 -0.07 -0.01 -0.04 1.49 1.25 1mp8A1 ILE 594 HG13 -0.21 0.04 -0.12 -0.04 1.21 0.88 1mp8A1 ILE 594 HG23 -0.16 -0.03 -0.09 -0.04 0.93 0.61 1mp8A1 ILE 594 HD13 -0.20 0.03 -0.10 -0.04 0.88 0.57 1mp8A1 ASN 595 H -0.41 0.62 -0.02 -0.55 8.53 8.17 1mp8A1 ASN 595 HA -0.44 0.07 0.35 -0.75 4.76 3.98 1mp8A1 ASN 595 HB2 -1.07 0.03 0.08 -0.04 2.88 1.88 1mp8A1 ASN 595 HB3 -2.01 -0.03 -0.04 -0.04 2.79 0.68 1mp8A1 ASN 595 HD21 -0.13 -0.02 -0.02 -0.04 7.03 6.82 1mp8A1 ASN 595 HD22 -0.26 -0.02 -0.05 -0.04 7.74 7.37 1mp8A1 PHE 596 H -0.29 0.25 -0.22 -0.55 8.34 7.52 1mp8A1 PHE 596 HA -0.06 0.22 0.91 -0.75 4.62 4.94 1mp8A1 PHE 596 HB2 -0.11 0.02 0.06 -0.04 3.15 3.08 1mp8A1 PHE 596 HB3 -0.06 -0.02 0.12 -0.04 3.06 3.06 1mp8A1 PHE 596 HD2 -0.07 0.02 -0.03 -0.04 7.28 7.16 1mp8A1 PHE 596 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.26 1mp8A1 PHE 596 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22 1mp8A1 ARG 597 H -0.15 0.32 -0.10 -0.55 8.46 7.98 1mp8A1 ARG 597 HA -0.17 0.14 0.36 -0.75 4.34 3.92 1mp8A1 ARG 597 HB2 0.08 0.15 -0.18 -0.04 1.90 1.90 1mp8A1 ARG 597 HB3 0.20 -0.07 0.19 -0.04 1.80 2.07 1mp8A1 ARG 597 HG2 0.01 0.06 -0.16 -0.04 1.67 1.55 1mp8A1 ARG 597 HG3 0.06 -0.04 -0.10 -0.04 1.67 1.56 1mp8A1 ARG 597 HD2 0.09 -0.05 -0.01 -0.04 3.22 3.21 1mp8A1 ARG 597 HD3 0.26 -0.06 0.02 -0.04 3.22 3.40 1mp8A1 ARG 598 H -0.19 0.36 -0.26 -0.55 8.46 7.81 1mp8A1 ARG 598 HA -0.03 0.16 0.68 -0.75 4.34 4.40 1mp8A1 ARG 598 HB2 -0.02 0.08 -0.04 -0.04 1.90 1.88 1mp8A1 ARG 598 HB3 -0.12 -0.16 -0.14 -0.04 1.80 1.33 1mp8A1 ARG 598 HG2 -0.03 -0.05 -0.19 -0.04 1.67 1.36 1mp8A1 ARG 598 HG3 -0.01 0.08 -0.01 -0.04 1.67 1.68 1mp8A1 ARG 598 HD2 -0.04 -0.10 -0.11 -0.04 3.22 2.93 1mp8A1 ARG 598 HD3 -0.02 0.00 -0.06 -0.04 3.22 3.10 1mp8A1 PHE 599 H 0.13 0.31 0.12 -0.55 8.34 8.35 1mp8A1 PHE 599 HA 0.00 0.03 0.81 -0.75 4.62 4.70 1mp8A1 PHE 599 HB2 -0.02 0.06 0.09 -0.04 3.15 3.25 1mp8A1 PHE 599 HB3 -0.01 -0.05 -0.06 -0.04 3.06 2.89 1mp8A1 PHE 599 HD2 0.01 0.02 -0.09 -0.04 7.28 7.17 1mp8A1 PHE 599 HE2 0.00 0.04 -0.05 -0.04 7.38 7.33 1mp8A1 PHE 599 HZ -0.01 0.03 -0.07 -0.04 7.32 7.22 1mp8A1 THR 600 H 0.10 0.12 0.19 -0.55 8.28 8.13 1mp8A1 THR 600 HA 0.07 0.32 0.77 -0.75 4.39 4.79 1mp8A1 THR 600 HB 0.04 0.01 0.19 -0.04 4.32 4.51 1mp8A1 THR 600 HG23 0.02 0.05 -0.25 -0.04 1.22 1.00 1mp8A1 SER 601 H 0.07 0.30 0.15 -0.55 8.46 8.43 1mp8A1 SER 601 HA 0.19 0.08 0.56 -0.75 4.49 4.56 1mp8A1 SER 601 HB2 0.07 0.03 0.13 -0.04 3.95 4.14 1mp8A1 SER 601 HB3 0.16 -0.00 0.09 -0.04 3.93 4.13 1mp8A1 ALA 602 H 0.04 0.08 -0.20 -0.55 8.40 7.78 1mp8A1 ALA 602 HA -0.03 0.21 0.50 -0.75 4.34 4.26 1mp8A1 ALA 602 HB3 0.02 0.05 0.03 -0.04 1.41 1.47 1mp8A1 SER 603 H 0.07 0.02 -0.19 -0.55 8.46 7.80 1mp8A1 SER 603 HA 0.10 0.16 0.62 -0.75 4.49 4.62 1mp8A1 SER 603 HB2 -0.05 -0.00 0.17 -0.04 3.95 4.02 1mp8A1 SER 603 HB3 -0.08 0.03 0.10 -0.04 3.93 3.94 1mp8A1 ASP 604 H 0.19 0.40 -0.15 -0.55 8.40 8.29 1mp8A1 ASP 604 HA 0.31 -0.02 0.50 -0.75 4.63 4.67 1mp8A1 ASP 604 HB2 0.36 0.17 0.27 -0.04 2.71 3.47 1mp8A1 ASP 604 HB3 0.54 0.02 0.05 -0.04 2.70 3.26 1mp8A1 VAL 605 H 0.04 0.34 -0.27 -0.55 8.24 7.80 1mp8A1 VAL 605 HA -0.18 -0.06 0.34 -0.75 4.13 3.48 1mp8A1 VAL 605 HB -0.08 0.22 0.27 -0.04 2.12 2.49 1mp8A1 VAL 605 HG13 -0.11 0.05 -0.08 -0.04 0.97 0.78 1mp8A1 VAL 605 HG23 -0.88 0.08 0.05 -0.04 0.95 0.16 1mp8A1 TRP 606 H 0.34 0.32 -0.13 -0.55 7.97 7.95 1mp8A1 TRP 606 HA 0.25 0.27 0.47 -0.75 4.62 4.85 1mp8A1 TRP 606 HB2 0.11 0.07 0.23 -0.04 3.23 3.60 1mp8A1 TRP 606 HB3 0.13 0.02 0.24 -0.04 3.23 3.59 1mp8A1 TRP 606 HD1 0.18 0.20 -0.53 -0.04 7.22 7.04 1mp8A1 TRP 606 HE1 -0.11 0.04 -0.32 -0.04 10.20 9.77 1mp8A1 TRP 606 HE3 0.10 0.12 0.02 -0.04 7.59 7.79 1mp8A1 TRP 606 HZ2 -0.21 -0.02 -0.03 -0.04 7.44 7.13 1mp8A1 TRP 606 HZ3 0.07 0.13 -0.46 -0.04 7.13 6.83 1mp8A1 TRP 606 HH2 0.01 0.03 -0.02 -0.04 7.19 7.17 1mp8A1 MET 607 H 0.50 0.34 -0.12 -0.55 8.47 8.64 1mp8A1 MET 607 HA 0.59 0.27 0.48 -0.75 4.52 5.11 1mp8A1 MET 607 HB2 0.38 -0.05 0.15 -0.04 2.15 2.58 1mp8A1 MET 607 HB3 0.42 0.14 0.11 -0.04 2.03 2.65 1mp8A1 MET 607 HG2 0.44 0.30 0.04 -0.04 2.63 3.36 1mp8A1 MET 607 HG3 0.37 0.25 0.15 -0.04 2.56 3.28 1mp8A1 MET 607 HE3 0.27 0.10 -0.15 -0.04 2.10 2.28 1mp8A1 PHE 608 H 0.48 0.63 -0.13 -0.55 8.34 8.78 1mp8A1 PHE 608 HA 0.22 -0.08 0.42 -0.75 4.62 4.41 1mp8A1 PHE 608 HB2 0.40 -0.05 0.06 -0.04 3.15 3.52 1mp8A1 PHE 608 HB3 0.25 0.19 0.14 -0.04 3.06 3.60 1mp8A1 PHE 608 HD2 0.12 0.01 -0.07 -0.04 7.28 7.31 1mp8A1 PHE 608 HE2 0.07 -0.01 -0.08 -0.04 7.38 7.32 1mp8A1 PHE 608 HZ 0.06 0.18 -0.02 -0.04 7.32 7.50 1mp8A1 GLY 609 H 0.14 0.65 -0.16 -0.55 8.43 8.51 1mp8A1 GLY 609 HA2 -0.40 -0.06 0.47 -0.51 4.01 3.50 1mp8A1 GLY 609 HA3 -0.46 0.17 0.34 -0.51 4.01 3.55 1mp8A1 VAL 610 H 0.38 0.47 -0.22 -0.55 8.24 8.32 1mp8A1 VAL 610 HA 0.34 0.01 0.41 -0.75 4.13 4.14 1mp8A1 VAL 610 HB 0.32 0.15 0.23 -0.04 2.12 2.78 1mp8A1 VAL 610 HG13 -0.51 -0.04 -0.01 -0.04 0.97 0.37 1mp8A1 VAL 610 HG23 -0.00 0.07 0.06 -0.04 0.95 1.04 1mp8A1 CYS 611 H 0.29 0.69 -0.03 -0.55 8.50 8.90 1mp8A1 CYS 611 HA 0.33 -0.13 0.45 -0.75 4.58 4.47 1mp8A1 CYS 611 HB2 0.30 0.06 -0.10 -0.04 2.97 3.19 1mp8A1 CYS 611 HB3 0.11 0.14 0.08 -0.04 2.97 3.26 1mp8A1 MET 612 H -0.22 0.78 -0.16 -0.55 8.47 8.32 1mp8A1 MET 612 HA -0.09 -0.05 0.40 -0.75 4.52 4.03 1mp8A1 MET 612 HB2 -0.26 0.21 0.16 -0.04 2.15 2.21 1mp8A1 MET 612 HB3 -0.16 -0.06 -0.00 -0.04 2.03 1.76 1mp8A1 MET 612 HG2 -0.48 -0.10 0.01 -0.04 2.63 2.02 1mp8A1 MET 612 HG3 -1.41 0.18 -0.02 -0.04 2.56 1.27 1mp8A1 MET 612 HE3 -0.32 0.00 -0.13 -0.04 2.10 1.62 1mp8A1 TRP 613 H 0.28 0.55 -0.19 -0.55 7.97 8.07 1mp8A1 TRP 613 HA 0.02 0.00 0.37 -0.75 4.62 4.26 1mp8A1 TRP 613 HB2 0.30 0.05 0.11 -0.04 3.23 3.65 1mp8A1 TRP 613 HB3 0.08 0.13 0.18 -0.04 3.23 3.59 1mp8A1 TRP 613 HD1 0.31 -0.00 -0.08 -0.04 7.22 7.40 1mp8A1 TRP 613 HE1 -0.02 0.51 -0.08 -0.04 10.20 10.57 1mp8A1 TRP 613 HE3 -0.10 0.06 -0.25 -0.04 7.59 7.25 1mp8A1 TRP 613 HZ2 -0.14 0.00 -0.04 -0.04 7.44 7.22 1mp8A1 TRP 613 HZ3 -0.15 0.08 -0.61 -0.04 7.13 6.41 1mp8A1 TRP 613 HH2 -0.15 -0.01 -0.12 -0.04 7.19 6.87 1mp8A1 GLU 614 H 0.37 0.60 -0.11 -0.55 8.60 8.92 1mp8A1 GLU 614 HA 0.10 0.15 0.37 -0.75 4.29 4.15 1mp8A1 GLU 614 HB2 0.24 0.13 0.17 -0.04 2.09 2.59 1mp8A1 GLU 614 HB3 0.21 -0.13 -0.06 -0.04 1.99 1.96 1mp8A1 GLU 614 HG2 0.39 0.17 0.05 -0.04 2.34 2.91 1mp8A1 GLU 614 HG3 0.39 0.23 0.04 -0.04 2.34 2.96 1mp8A1 ILE 615 H 0.05 0.53 -0.23 -0.55 8.25 8.04 1mp8A1 ILE 615 HA 0.03 -0.04 0.36 -0.75 4.18 3.77 1mp8A1 ILE 615 HB 0.01 0.13 0.16 -0.04 1.89 2.16 1mp8A1 ILE 615 HG12 0.13 -0.07 -0.04 -0.04 1.49 1.47 1mp8A1 ILE 615 HG13 0.10 0.11 0.03 -0.04 1.21 1.41 1mp8A1 ILE 615 HG23 0.11 -0.00 -0.09 -0.04 0.93 0.91 1mp8A1 ILE 615 HD13 0.13 -0.04 -0.16 -0.04 0.88 0.77 1mp8A1 LEU 616 H -0.16 0.63 -0.07 -0.55 8.37 8.23 1mp8A1 LEU 616 HA -0.28 0.03 0.41 -0.75 4.35 3.74 1mp8A1 LEU 616 HB2 -0.22 0.11 0.11 -0.04 1.64 1.59 1mp8A1 LEU 616 HB3 -0.25 -0.00 0.02 -0.04 1.64 1.37 1mp8A1 LEU 616 HG -0.09 -0.05 -0.04 -0.04 1.64 1.42 1mp8A1 LEU 616 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.76 1mp8A1 LEU 616 HD23 -0.07 0.01 -0.11 -0.04 0.89 0.68 1mp8A1 MET 617 H -0.46 0.38 -0.46 -0.55 8.47 7.38 1mp8A1 MET 617 HA -0.50 0.12 0.72 -0.75 4.52 4.11 1mp8A1 MET 617 HB2 -0.69 0.08 0.10 -0.04 2.15 1.60 1mp8A1 MET 617 HB3 -0.54 -0.13 0.15 -0.04 2.03 1.47 1mp8A1 MET 617 HG2 -1.61 0.11 -0.02 -0.04 2.63 1.07 1mp8A1 MET 617 HG3 -3.23 -0.08 -0.08 -0.04 2.56 -0.88 1mp8A1 MET 617 HE3 -0.27 -0.02 -0.00 -0.04 2.10 1.77 1mp8A1 HIS 618 H -0.48 0.44 -0.40 -0.55 8.41 7.42 1mp8A1 HIS 618 HA -0.06 0.05 0.28 -0.75 4.63 4.14 1mp8A1 HIS 618 HB2 -0.15 0.07 0.05 -0.04 3.26 3.19 1mp8A1 HIS 618 HB3 -0.15 0.07 0.12 -0.04 3.20 3.20 1mp8A1 HIS 618 HD2 -0.18 -0.03 -0.20 -0.04 6.97 6.51 1mp8A1 HIS 618 HE1 -0.12 -0.03 0.04 -0.04 7.75 7.59 1mp8A1 GLY 619 H -0.05 0.64 -0.09 -0.55 8.43 8.38 1mp8A1 GLY 619 HA2 0.09 -0.13 0.16 -0.51 4.01 3.62 1mp8A1 GLY 619 HA3 0.07 0.11 0.43 -0.51 4.01 4.11 1mp8A1 VAL 620 H -0.05 0.26 -0.29 -0.55 8.24 7.61 1mp8A1 VAL 620 HA 0.08 0.04 0.64 -0.75 4.13 4.13 1mp8A1 VAL 620 HB -0.11 0.00 0.05 -0.04 2.12 2.02 1mp8A1 VAL 620 HG13 0.12 0.03 -0.07 -0.04 0.97 1.02 1mp8A1 VAL 620 HG23 -0.01 0.05 -0.00 -0.04 0.95 0.94 1mp8A1 LYS 621 H 0.15 0.06 0.10 -0.55 8.42 8.19 1mp8A1 LYS 621 HA 0.27 0.10 0.59 -0.75 4.32 4.53 1mp8A1 LYS 621 HB2 0.12 0.11 -0.16 -0.04 1.87 1.90 1mp8A1 LYS 621 HB3 0.39 -0.05 0.06 -0.04 1.79 2.16 1mp8A1 LYS 621 HG2 0.20 0.02 0.06 -0.04 1.46 1.70 1mp8A1 LYS 621 HG3 0.16 -0.03 0.03 -0.04 1.46 1.59 1mp8A1 LYS 621 HD2 0.43 0.01 -0.02 -0.04 1.69 2.08 1mp8A1 LYS 621 HD3 0.28 -0.03 -0.01 -0.04 1.68 1.88 1mp8A1 LYS 621 HE2 0.14 0.01 0.01 -0.04 2.99 3.10 1mp8A1 LYS 621 HE3 0.17 -0.00 -0.01 -0.04 2.99 3.10 1mp8A1 PRO 622 HA -0.68 0.07 0.43 -0.51 4.44 3.75 1mp8A1 PRO 622 HB2 -0.98 0.09 -0.05 -0.04 2.28 1.29 1mp8A1 PRO 622 HB3 -1.04 0.05 0.08 -0.04 2.02 1.06 1mp8A1 PRO 622 HG2 -1.32 -0.04 -0.05 -0.04 2.03 0.58 1mp8A1 PRO 622 HG3 -1.46 0.06 -0.03 -0.04 2.03 0.55 1mp8A1 PRO 622 HD2 -0.40 0.00 0.16 -0.04 3.68 3.41 1mp8A1 PRO 622 HD3 -0.09 0.17 0.15 -0.04 3.65 3.83 1mp8A1 PHE 623 H -0.76 0.15 0.13 -0.55 8.34 7.31 1mp8A1 PHE 623 HA -0.16 0.06 0.27 -0.75 4.62 4.03 1mp8A1 PHE 623 HB2 -0.22 0.11 -0.18 -0.04 3.15 2.82 1mp8A1 PHE 623 HB3 -0.14 -0.06 0.06 -0.04 3.06 2.89 1mp8A1 PHE 623 HD2 -0.29 0.02 -0.10 -0.04 7.28 6.86 1mp8A1 PHE 623 HE2 -0.31 0.12 -0.07 -0.04 7.38 7.07 1mp8A1 PHE 623 HZ -0.39 0.04 -0.07 -0.04 7.32 6.85 1mp8A1 GLN 624 H -0.00 0.11 -0.17 -0.55 8.47 7.87 1mp8A1 GLN 624 HA 0.06 0.02 0.38 -0.75 4.36 4.07 1mp8A1 GLN 624 HB2 0.05 -0.01 -0.03 -0.04 2.15 2.13 1mp8A1 GLN 624 HB3 0.06 -0.03 0.03 -0.04 2.02 2.05 1mp8A1 GLN 624 HG2 0.09 -0.02 0.01 -0.04 2.40 2.44 1mp8A1 GLN 624 HG3 0.08 0.24 -0.07 -0.04 2.39 2.60 1mp8A1 GLN 624 HE21 0.07 -0.08 0.06 -0.04 6.97 6.98 1mp8A1 GLN 624 HE22 0.14 0.61 0.18 -0.04 7.69 8.59 1mp8A1 GLY 625 H 0.05 0.12 0.16 -0.55 8.43 8.21 1mp8A1 GLY 625 HA2 0.03 -0.03 0.30 -0.51 4.01 3.80 1mp8A1 GLY 625 HA3 0.03 0.10 0.42 -0.51 4.01 4.05 1mp8A1 VAL 626 H 0.05 0.46 -0.25 -0.55 8.24 7.95 1mp8A1 VAL 626 HA 0.00 0.12 0.87 -0.75 4.13 4.37 1mp8A1 VAL 626 HB 0.04 0.12 -0.01 -0.04 2.12 2.24 1mp8A1 VAL 626 HG13 -0.11 0.02 -0.16 -0.04 0.97 0.68 1mp8A1 VAL 626 HG23 0.09 0.03 -0.29 -0.04 0.95 0.74 1mp8A1 LYS 627 H -0.02 0.14 0.10 -0.55 8.42 8.08 1mp8A1 LYS 627 HA -0.00 0.13 0.63 -0.75 4.32 4.31 1mp8A1 LYS 627 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.86 1mp8A1 LYS 627 HB3 -0.02 -0.07 0.03 -0.04 1.79 1.69 1mp8A1 LYS 627 HG2 -0.00 0.05 0.00 -0.04 1.46 1.47 1mp8A1 LYS 627 HG3 -0.01 0.06 0.04 -0.04 1.46 1.51 1mp8A1 LYS 627 HD2 -0.01 0.03 0.01 -0.04 1.69 1.67 1mp8A1 LYS 627 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.59 1mp8A1 LYS 627 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1mp8A1 LYS 627 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.98 1mp8A1 ASN 628 H -0.01 0.20 0.18 -0.55 8.53 8.36 1mp8A1 ASN 628 HA -0.05 0.10 0.30 -0.75 4.76 4.36 1mp8A1 ASN 628 HB2 -0.00 -0.03 0.18 -0.04 2.88 2.99 1mp8A1 ASN 628 HB3 -0.01 0.05 -0.01 -0.04 2.79 2.78 1mp8A1 ASN 628 HD21 0.08 0.08 0.12 -0.04 7.03 7.26 1mp8A1 ASN 628 HD22 0.03 0.03 0.09 -0.04 7.74 7.86 1mp8A1 ASN 629 H -0.04 0.09 -0.18 -0.55 8.53 7.85 1mp8A1 ASN 629 HA -0.07 0.12 0.37 -0.75 4.76 4.43 1mp8A1 ASN 629 HB2 -0.04 -0.02 0.02 -0.04 2.88 2.81 1mp8A1 ASN 629 HB3 -0.04 0.04 0.09 -0.04 2.79 2.84 1mp8A1 ASN 629 HD21 -0.02 0.04 0.02 -0.04 7.03 7.03 1mp8A1 ASN 629 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 1mp8A1 ASP 630 H -0.09 0.53 -0.53 -0.55 8.40 7.76 1mp8A1 ASP 630 HA -0.08 0.16 0.73 -0.75 4.63 4.67 1mp8A1 ASP 630 HB2 -0.08 0.13 0.06 -0.04 2.71 2.77 1mp8A1 ASP 630 HB3 -0.08 -0.01 0.10 -0.04 2.70 2.67 1mp8A1 VAL 631 H -0.18 0.51 -0.18 -0.55 8.24 7.83 1mp8A1 VAL 631 HA -0.48 0.06 0.24 -0.75 4.13 3.20 1mp8A1 VAL 631 HB -0.25 0.04 0.08 -0.04 2.12 1.95 1mp8A1 VAL 631 HG13 -0.58 0.02 -0.20 -0.04 0.97 0.18 1mp8A1 VAL 631 HG23 -0.40 -0.00 -0.06 -0.04 0.95 0.44 1mp8A1 ILE 632 H -0.16 0.21 -0.13 -0.55 8.25 7.61 1mp8A1 ILE 632 HA -0.14 0.09 0.24 -0.75 4.18 3.61 1mp8A1 ILE 632 HB -0.15 0.03 0.06 -0.04 1.89 1.78 1mp8A1 ILE 632 HG12 -0.14 0.03 -0.02 -0.04 1.49 1.31 1mp8A1 ILE 632 HG13 -0.07 -0.01 -0.06 -0.04 1.21 1.02 1mp8A1 ILE 632 HG23 -0.10 0.03 -0.08 -0.04 0.93 0.73 1mp8A1 ILE 632 HD13 -0.16 0.00 0.06 -0.04 0.88 0.74 1mp8A1 GLY 633 H -0.11 0.13 -0.52 -0.55 8.43 7.39 1mp8A1 GLY 633 HA2 -0.05 0.03 0.34 -0.51 4.01 3.82 1mp8A1 GLY 633 HA3 -0.07 0.06 0.25 -0.51 4.01 3.74 1mp8A1 ARG 634 H -0.12 0.43 -0.12 -0.55 8.46 8.09 1mp8A1 ARG 634 HA -0.04 0.01 0.44 -0.75 4.34 4.00 1mp8A1 ARG 634 HB2 -0.17 0.13 0.11 -0.04 1.90 1.93 1mp8A1 ARG 634 HB3 -0.03 -0.04 -0.02 -0.04 1.80 1.67 1mp8A1 ARG 634 HG2 -0.04 -0.04 -0.00 -0.04 1.67 1.54 1mp8A1 ARG 634 HG3 -0.10 0.10 0.07 -0.04 1.67 1.70 1mp8A1 ARG 634 HD2 -0.11 -0.04 -0.09 -0.04 3.22 2.95 1mp8A1 ARG 634 HD3 -0.12 0.01 -0.07 -0.04 3.22 3.00 1mp8A1 ILE 635 H -0.08 0.47 -0.13 -0.55 8.25 7.97 1mp8A1 ILE 635 HA 0.09 0.27 0.38 -0.75 4.18 4.16 1mp8A1 ILE 635 HB 0.01 0.03 0.13 -0.04 1.89 2.02 1mp8A1 ILE 635 HG12 0.17 0.04 -0.00 -0.04 1.49 1.65 1mp8A1 ILE 635 HG13 -0.11 0.11 -0.02 -0.04 1.21 1.16 1mp8A1 ILE 635 HG23 0.26 -0.01 -0.12 -0.04 0.93 1.01 1mp8A1 ILE 635 HD13 -0.04 -0.03 -0.09 -0.04 0.88 0.68 1mp8A1 GLU 636 H 0.01 0.59 -0.10 -0.55 8.60 8.56 1mp8A1 GLU 636 HA -0.04 0.02 0.50 -0.75 4.29 4.01 1mp8A1 GLU 636 HB2 -0.03 0.07 0.11 -0.04 2.09 2.21 1mp8A1 GLU 636 HB3 -0.06 -0.06 0.04 -0.04 1.99 1.87 1mp8A1 GLU 636 HG2 0.03 -0.06 0.04 -0.04 2.34 2.31 1mp8A1 GLU 636 HG3 0.09 0.04 0.08 -0.04 2.34 2.51 1mp8A1 ASN 637 H -0.01 0.37 -0.40 -0.55 8.53 7.95 1mp8A1 ASN 637 HA -0.02 0.02 0.55 -0.75 4.76 4.55 1mp8A1 ASN 637 HB2 -0.01 0.15 0.22 -0.04 2.88 3.19 1mp8A1 ASN 637 HB3 -0.01 -0.08 0.12 -0.04 2.79 2.78 1mp8A1 ASN 637 HD21 -0.02 -0.07 -0.02 -0.04 7.03 6.87 1mp8A1 ASN 637 HD22 -0.02 -0.04 -0.00 -0.04 7.74 7.64 1mp8A1 GLY 638 H 0.03 0.44 -0.56 -0.55 8.43 7.79 1mp8A1 GLY 638 HA2 0.06 0.03 0.31 -0.51 4.01 3.90 1mp8A1 GLY 638 HA3 0.03 0.03 0.65 -0.51 4.01 4.21 1mp8A1 GLU 639 H 0.02 0.32 -0.13 -0.55 8.60 8.27 1mp8A1 GLU 639 HA 0.03 0.04 0.49 -0.75 4.29 4.09 1mp8A1 GLU 639 HB2 0.02 -0.03 -0.07 -0.04 2.09 1.96 1mp8A1 GLU 639 HB3 0.02 -0.02 -0.04 -0.04 1.99 1.91 1mp8A1 GLU 639 HG2 0.02 -0.01 -0.05 -0.04 2.34 2.26 1mp8A1 GLU 639 HG3 0.01 0.04 -0.08 -0.04 2.34 2.26 1mp8A1 ARG 640 H 0.02 0.21 0.14 -0.55 8.46 8.27 1mp8A1 ARG 640 HA -0.18 0.14 0.69 -0.75 4.34 4.23 1mp8A1 ARG 640 HB2 0.11 -0.04 -0.06 -0.04 1.90 1.88 1mp8A1 ARG 640 HB3 -0.05 0.01 0.02 -0.04 1.80 1.73 1mp8A1 ARG 640 HG2 0.06 0.11 -0.63 -0.04 1.67 1.17 1mp8A1 ARG 640 HG3 0.14 -0.04 -0.11 -0.04 1.67 1.62 1mp8A1 ARG 640 HD2 -0.21 -0.08 0.02 -0.04 3.22 2.91 1mp8A1 ARG 640 HD3 -0.08 0.15 0.08 -0.04 3.22 3.33 1mp8A1 LEU 641 H -0.83 0.11 0.06 -0.55 8.37 7.15 1mp8A1 LEU 641 HA -0.51 0.02 0.49 -0.75 4.35 3.60 1mp8A1 LEU 641 HB2 -1.11 -0.00 0.06 -0.04 1.64 0.54 1mp8A1 LEU 641 HB3 -1.75 0.09 0.03 -0.04 1.64 -0.02 1mp8A1 LEU 641 HG -1.37 -0.02 0.06 -0.04 1.64 0.26 1mp8A1 LEU 641 HD13 -1.56 0.02 0.02 -0.04 0.93 -0.64 1mp8A1 LEU 641 HD23 -2.04 0.00 0.05 -0.04 0.89 -1.14 1mp8A1 PRO 642 HA 0.11 0.06 0.44 -0.51 4.44 4.54 1mp8A1 PRO 642 HB2 0.02 0.08 0.00 -0.04 2.28 2.34 1mp8A1 PRO 642 HB3 0.04 0.01 0.09 -0.04 2.02 2.12 1mp8A1 PRO 642 HG2 0.26 0.07 -0.09 -0.04 2.03 2.23 1mp8A1 PRO 642 HG3 0.10 -0.00 0.03 -0.04 2.03 2.11 1mp8A1 PRO 642 HD2 -0.02 0.02 0.18 -0.04 3.68 3.83 1mp8A1 PRO 642 HD3 -0.08 0.13 0.20 -0.04 3.65 3.87 1mp8A1 MET 643 H -0.40 0.05 0.09 -0.55 8.47 7.66 1mp8A1 MET 643 HA -0.87 0.08 0.44 -0.75 4.52 3.42 1mp8A1 MET 643 HB2 -1.06 -0.04 0.10 -0.04 2.15 1.10 1mp8A1 MET 643 HB3 -0.34 -0.06 0.10 -0.04 2.03 1.69 1mp8A1 MET 643 HG2 -0.21 0.25 -0.24 -0.04 2.63 2.38 1mp8A1 MET 643 HG3 -0.28 -0.05 -0.02 -0.04 2.56 2.16 1mp8A1 MET 643 HE3 -0.06 -0.02 0.01 -0.04 2.10 1.98 1mp8A1 PRO 644 HA -0.22 0.09 0.50 -0.51 4.44 4.30 1mp8A1 PRO 644 HB2 -0.25 -0.02 -0.11 -0.04 2.28 1.87 1mp8A1 PRO 644 HB3 -0.47 0.11 -0.12 -0.04 2.02 1.49 1mp8A1 PRO 644 HG2 -0.28 -0.05 0.02 -0.04 2.03 1.67 1mp8A1 PRO 644 HG3 -0.92 0.09 0.03 -0.04 2.03 1.18 1mp8A1 PRO 644 HD2 -0.04 -0.04 0.16 -0.04 3.68 3.72 1mp8A1 PRO 644 HD3 0.18 0.27 0.22 -0.04 3.65 4.28 1mp8A1 PRO 645 HA -0.06 -0.03 0.49 -0.51 4.44 4.33 1mp8A1 PRO 645 HB2 -0.02 0.05 0.04 -0.04 2.28 2.31 1mp8A1 PRO 645 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.03 1mp8A1 PRO 645 HG2 -0.04 0.04 0.09 -0.04 2.03 2.08 1mp8A1 PRO 645 HG3 -0.04 0.01 0.10 -0.04 2.03 2.06 1mp8A1 PRO 645 HD2 -0.16 0.14 0.21 -0.04 3.68 3.83 1mp8A1 PRO 645 HD3 -0.11 0.16 0.21 -0.04 3.65 3.88 1mp8A1 ASN 646 H -0.05 0.10 0.17 -0.55 8.53 8.20 1mp8A1 ASN 646 HA -0.03 -0.04 0.29 -0.75 4.76 4.23 1mp8A1 ASN 646 HB2 -0.01 0.26 0.02 -0.04 2.88 3.11 1mp8A1 ASN 646 HB3 -0.01 -0.08 0.14 -0.04 2.79 2.80 1mp8A1 ASN 646 HD21 0.01 -0.04 -0.10 -0.04 7.03 6.86 1mp8A1 ASN 646 HD22 0.03 0.17 -0.19 -0.04 7.74 7.72 1mp8A1 CYS 647 H -0.08 0.45 -0.56 -0.55 8.50 7.76 1mp8A1 CYS 647 HA -0.06 0.09 0.57 -0.75 4.58 4.43 1mp8A1 CYS 647 HB2 -0.11 0.06 -0.03 -0.04 2.97 2.85 1mp8A1 CYS 647 HB3 -0.08 0.08 0.04 -0.04 2.97 2.97 1mp8A1 PRO 648 HA -0.01 0.16 0.49 -0.51 4.44 4.57 1mp8A1 PRO 648 HB2 -0.01 -0.25 0.09 -0.04 2.28 2.06 1mp8A1 PRO 648 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 1mp8A1 PRO 648 HG2 -0.02 0.03 0.09 -0.04 2.03 2.08 1mp8A1 PRO 648 HG3 -0.02 0.13 0.10 -0.04 2.03 2.20 1mp8A1 PRO 648 HD2 -0.03 0.02 0.21 -0.04 3.68 3.84 1mp8A1 PRO 648 HD3 -0.04 0.32 0.32 -0.04 3.65 4.21 1mp8A1 PRO 649 HA 0.09 0.12 0.46 -0.51 4.44 4.60 1mp8A1 PRO 649 HB2 0.03 0.03 -0.01 -0.04 2.28 2.30 1mp8A1 PRO 649 HB3 0.03 0.09 0.12 -0.04 2.02 2.22 1mp8A1 PRO 649 HG2 0.01 -0.05 0.13 -0.04 2.03 2.07 1mp8A1 PRO 649 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1mp8A1 PRO 649 HD2 0.00 0.09 0.27 -0.04 3.68 4.00 1mp8A1 PRO 649 HD3 0.00 0.25 0.20 -0.04 3.65 4.05 1mp8A1 THR 650 H 0.01 0.16 -0.17 -0.55 8.28 7.73 1mp8A1 THR 650 HA -0.00 0.09 0.35 -0.75 4.39 4.07 1mp8A1 THR 650 HB -0.01 0.04 -0.01 -0.04 4.32 4.30 1mp8A1 THR 650 HG23 -0.00 0.01 0.03 -0.04 1.22 1.22 1mp8A1 LEU 651 H 0.01 0.15 -0.37 -0.55 8.37 7.60 1mp8A1 LEU 651 HA -0.03 0.06 0.53 -0.75 4.35 4.16 1mp8A1 LEU 651 HB2 -0.01 -0.05 0.05 -0.04 1.64 1.59 1mp8A1 LEU 651 HB3 -0.00 0.17 0.08 -0.04 1.64 1.85 1mp8A1 LEU 651 HG -0.03 0.04 -0.27 -0.04 1.64 1.34 1mp8A1 LEU 651 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 1mp8A1 LEU 651 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 1mp8A1 TYR 652 H 0.11 0.51 -0.09 -0.55 8.29 8.27 1mp8A1 TYR 652 HA -0.07 0.06 0.52 -0.75 4.56 4.32 1mp8A1 TYR 652 HB2 -0.01 0.05 0.04 -0.04 3.06 3.11 1mp8A1 TYR 652 HB3 -0.01 0.03 0.10 -0.04 2.98 3.06 1mp8A1 TYR 652 HD2 0.07 -0.00 -0.06 -0.04 7.15 7.12 1mp8A1 TYR 652 HE2 0.25 0.09 -0.20 -0.04 6.85 6.94 1mp8A1 SER 653 H 0.01 0.82 -0.09 -0.55 8.46 8.64 1mp8A1 SER 653 HA -0.23 0.01 0.45 -0.75 4.49 3.97 1mp8A1 SER 653 HB2 -0.03 0.01 0.08 -0.04 3.95 3.97 1mp8A1 SER 653 HB3 -0.05 0.12 0.10 -0.04 3.93 4.06 1mp8A1 LEU 654 H -0.13 0.36 -0.36 -0.55 8.37 7.69 1mp8A1 LEU 654 HA -0.16 -0.01 0.43 -0.75 4.35 3.86 1mp8A1 LEU 654 HB2 -0.08 0.06 0.13 -0.04 1.64 1.71 1mp8A1 LEU 654 HB3 -0.13 0.13 0.08 -0.04 1.64 1.68 1mp8A1 LEU 654 HG -0.08 -0.01 -0.10 -0.04 1.64 1.40 1mp8A1 LEU 654 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.83 1mp8A1 LEU 654 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1mp8A1 MET 655 H -0.35 0.48 -0.13 -0.55 8.47 7.92 1mp8A1 MET 655 HA -0.77 -0.03 0.47 -0.75 4.52 3.44 1mp8A1 MET 655 HB2 -0.66 0.19 0.19 -0.04 2.15 1.83 1mp8A1 MET 655 HB3 -1.37 -0.02 0.01 -0.04 2.03 0.61 1mp8A1 MET 655 HG2 -0.31 -0.04 0.06 -0.04 2.63 2.30 1mp8A1 MET 655 HG3 -0.21 0.14 0.06 -0.04 2.56 2.51 1mp8A1 MET 655 HE3 0.01 0.00 -0.28 -0.04 2.10 1.79 1mp8A1 THR 656 H -0.68 0.51 -0.21 -0.55 8.28 7.35 1mp8A1 THR 656 HA -0.45 0.04 0.21 -0.75 4.39 3.45 1mp8A1 THR 656 HB -0.12 -0.03 -0.00 -0.04 4.32 4.13 1mp8A1 THR 656 HG23 -0.64 0.07 -0.05 -0.04 1.22 0.56 1mp8A1 LYS 657 H -0.33 0.42 -0.28 -0.55 8.42 7.67 1mp8A1 LYS 657 HA -0.12 0.03 0.55 -0.75 4.32 4.03 1mp8A1 LYS 657 HB2 -0.18 0.15 0.17 -0.04 1.87 1.97 1mp8A1 LYS 657 HB3 -0.11 -0.05 0.08 -0.04 1.79 1.67 1mp8A1 LYS 657 HG2 -0.08 -0.04 0.04 -0.04 1.46 1.34 1mp8A1 LYS 657 HG3 -0.14 0.23 0.06 -0.04 1.46 1.57 1mp8A1 LYS 657 HD2 -0.08 -0.04 -0.03 -0.04 1.69 1.50 1mp8A1 LYS 657 HD3 -0.06 -0.03 0.01 -0.04 1.68 1.56 1mp8A1 LYS 657 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1mp8A1 LYS 657 HE3 -0.07 0.04 -0.05 -0.04 2.99 2.87 1mp8A1 CYS 658 H -0.53 0.47 -0.30 -0.55 8.50 7.60 1mp8A1 CYS 658 HA -0.16 -0.03 0.41 -0.75 4.58 4.05 1mp8A1 CYS 658 HB2 -0.99 0.26 0.17 -0.04 2.97 2.36 1mp8A1 CYS 658 HB3 -0.29 -0.01 0.01 -0.04 2.97 2.64 1mp8A1 TRP 659 H -0.40 0.27 -0.61 -0.55 7.97 6.68 1mp8A1 TRP 659 HA -1.09 0.13 0.77 -0.75 4.62 3.68 1mp8A1 TRP 659 HB2 -0.45 0.07 0.09 -0.04 3.23 2.89 1mp8A1 TRP 659 HB3 -0.98 -0.05 0.12 -0.04 3.23 2.28 1mp8A1 TRP 659 HD1 -1.85 0.05 -0.17 -0.04 7.22 5.21 1mp8A1 TRP 659 HE1 -0.52 -0.01 -0.08 -0.04 10.20 9.55 1mp8A1 TRP 659 HE3 -0.31 0.01 -0.10 -0.04 7.59 7.15 1mp8A1 TRP 659 HZ2 -0.22 0.02 -0.41 -0.04 7.44 6.79 1mp8A1 TRP 659 HZ3 -0.11 0.15 -0.13 -0.04 7.13 7.00 1mp8A1 TRP 659 HH2 -0.04 0.01 -0.11 -0.04 7.19 7.01 1mp8A1 ALA 660 H 0.06 0.30 -0.46 -0.55 8.40 7.75 1mp8A1 ALA 660 HA 0.17 0.01 0.50 -0.75 4.34 4.26 1mp8A1 ALA 660 HB3 0.09 -0.01 -0.05 -0.04 1.41 1.40 1mp8A1 TYR 661 H 0.33 0.11 0.15 -0.55 8.29 8.33 1mp8A1 TYR 661 HA 0.29 0.10 0.39 -0.75 4.56 4.58 1mp8A1 TYR 661 HB2 0.14 0.12 0.15 -0.04 3.06 3.42 1mp8A1 TYR 661 HB3 0.09 -0.08 0.09 -0.04 2.98 3.03 1mp8A1 TYR 661 HD2 0.07 0.05 -0.12 -0.04 7.15 7.11 1mp8A1 TYR 661 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 1mp8A1 ASP 662 H 0.22 0.06 -0.13 -0.55 8.40 8.00 1mp8A1 ASP 662 HA 0.09 0.13 0.59 -0.75 4.63 4.69 1mp8A1 ASP 662 HB2 0.13 0.05 0.07 -0.04 2.71 2.92 1mp8A1 ASP 662 HB3 0.10 -0.00 0.11 -0.04 2.70 2.86 1mp8A1 PRO 663 HA 0.07 0.21 0.28 -0.51 4.44 4.49 1mp8A1 PRO 663 HB2 0.01 -0.01 -0.06 -0.04 2.28 2.17 1mp8A1 PRO 663 HB3 -0.00 -0.03 0.01 -0.04 2.02 1.96 1mp8A1 PRO 663 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 1mp8A1 PRO 663 HG3 -0.06 0.00 0.07 -0.04 2.03 2.01 1mp8A1 PRO 663 HD2 0.02 0.03 0.26 -0.04 3.68 3.95 1mp8A1 PRO 663 HD3 -0.07 0.46 0.35 -0.04 3.65 4.35 1mp8A1 SER 664 H 0.03 0.08 -0.27 -0.55 8.46 7.76 1mp8A1 SER 664 HA 0.01 0.08 0.40 -0.75 4.49 4.23 1mp8A1 SER 664 HB2 0.01 0.02 0.08 -0.04 3.95 4.03 1mp8A1 SER 664 HB3 0.02 -0.04 0.06 -0.04 3.93 3.92 1mp8A1 ARG 665 H 0.05 0.45 -0.49 -0.55 8.46 7.92 1mp8A1 ARG 665 HA 0.02 0.11 0.63 -0.75 4.34 4.34 1mp8A1 ARG 665 HB2 0.06 0.10 0.03 -0.04 1.90 2.06 1mp8A1 ARG 665 HB3 0.03 -0.02 0.11 -0.04 1.80 1.88 1mp8A1 ARG 665 HG2 0.05 -0.10 -0.05 -0.04 1.67 1.53 1mp8A1 ARG 665 HG3 0.05 -0.02 -0.01 -0.04 1.67 1.65 1mp8A1 ARG 665 HD2 0.02 0.02 -0.06 -0.04 3.22 3.17 1mp8A1 ARG 665 HD3 0.02 0.08 -0.58 -0.04 3.22 2.70 1mp8A1 ARG 666 H 0.03 0.25 -0.25 -0.55 8.46 7.94 1mp8A1 ARG 666 HA -0.01 0.27 0.64 -0.75 4.34 4.49 1mp8A1 ARG 666 HB2 0.01 -0.05 0.10 -0.04 1.90 1.92 1mp8A1 ARG 666 HB3 -0.02 0.00 0.10 -0.04 1.80 1.84 1mp8A1 ARG 666 HG2 0.09 0.04 -0.04 -0.04 1.67 1.72 1mp8A1 ARG 666 HG3 0.10 -0.07 -0.04 -0.04 1.67 1.62 1mp8A1 ARG 666 HD2 0.12 -0.16 0.08 -0.04 3.22 3.23 1mp8A1 ARG 666 HD3 0.23 0.12 0.10 -0.04 3.22 3.64 1mp8A1 PRO 667 HA -0.04 0.03 0.44 -0.51 4.44 4.36 1mp8A1 PRO 667 HB2 -0.06 0.00 -0.08 -0.04 2.28 2.10 1mp8A1 PRO 667 HB3 -0.04 -0.00 0.05 -0.04 2.02 1.99 1mp8A1 PRO 667 HG2 -0.09 -0.00 -0.05 -0.04 2.03 1.84 1mp8A1 PRO 667 HG3 -0.08 0.05 -0.01 -0.04 2.03 1.94 1mp8A1 PRO 667 HD2 -0.09 0.12 0.03 -0.04 3.68 3.69 1mp8A1 PRO 667 HD3 -0.07 0.24 0.10 -0.04 3.65 3.88 1mp8A1 ARG 668 H -0.03 0.07 0.17 -0.55 8.46 8.12 1mp8A1 ARG 668 HA -0.12 0.21 0.69 -0.75 4.34 4.37 1mp8A1 ARG 668 HB2 0.01 -0.09 0.12 -0.04 1.90 1.90 1mp8A1 ARG 668 HB3 0.02 -0.07 0.14 -0.04 1.80 1.84 1mp8A1 ARG 668 HG2 -0.02 0.15 -0.01 -0.04 1.67 1.75 1mp8A1 ARG 668 HG3 0.00 0.04 0.06 -0.04 1.67 1.73 1mp8A1 ARG 668 HD2 0.02 -0.07 0.06 -0.04 3.22 3.19 1mp8A1 ARG 668 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1mp8A1 PHE 669 H 0.02 0.20 0.13 -0.55 8.34 8.14 1mp8A1 PHE 669 HA -0.05 0.12 0.30 -0.75 4.62 4.23 1mp8A1 PHE 669 HB2 -0.06 0.01 0.08 -0.04 3.15 3.14 1mp8A1 PHE 669 HB3 -0.12 0.06 -0.08 -0.04 3.06 2.87 1mp8A1 PHE 669 HD2 -0.19 -0.02 0.02 -0.04 7.28 7.06 1mp8A1 PHE 669 HE2 -0.24 -0.01 -0.01 -0.04 7.38 7.08 1mp8A1 PHE 669 HZ 0.04 0.03 -0.38 -0.04 7.32 6.97 1mp8A1 THR 670 H 0.10 0.09 -0.19 -0.55 8.28 7.73 1mp8A1 THR 670 HA 0.07 0.12 0.45 -0.75 4.39 4.27 1mp8A1 THR 670 HB 0.06 0.05 0.10 -0.04 4.32 4.49 1mp8A1 THR 670 HG23 0.04 0.00 -0.06 -0.04 1.22 1.16 1mp8A1 GLU 671 H 0.03 0.12 -0.31 -0.55 8.60 7.90 1mp8A1 GLU 671 HA 0.04 0.08 0.54 -0.75 4.29 4.19 1mp8A1 GLU 671 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 1mp8A1 GLU 671 HB3 -0.00 0.10 0.15 -0.04 1.99 2.20 1mp8A1 GLU 671 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.33 1mp8A1 GLU 671 HG3 0.00 0.02 -0.29 -0.04 2.34 2.04 1mp8A1 LEU 672 H 0.04 0.45 -0.11 -0.55 8.37 8.20 1mp8A1 LEU 672 HA 0.06 0.04 0.40 -0.75 4.35 4.10 1mp8A1 LEU 672 HB2 0.12 0.06 0.13 -0.04 1.64 1.92 1mp8A1 LEU 672 HB3 0.23 -0.01 -0.07 -0.04 1.64 1.75 1mp8A1 LEU 672 HG -0.01 -0.00 -0.08 -0.04 1.64 1.51 1mp8A1 LEU 672 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.81 1mp8A1 LEU 672 HD23 0.10 0.01 -0.06 -0.04 0.89 0.90 1mp8A1 LYS 673 H 0.09 0.62 -0.19 -0.55 8.42 8.39 1mp8A1 LYS 673 HA 0.11 0.02 0.39 -0.75 4.32 4.09 1mp8A1 LYS 673 HB2 -0.00 0.04 -0.03 -0.04 1.87 1.84 1mp8A1 LYS 673 HB3 0.07 0.13 0.15 -0.04 1.79 2.10 1mp8A1 LYS 673 HG2 0.17 -0.00 -0.24 -0.04 1.46 1.35 1mp8A1 LYS 673 HG3 -0.07 -0.01 -0.04 -0.04 1.46 1.30 1mp8A1 LYS 673 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.55 1mp8A1 LYS 673 HD3 0.04 -0.02 0.00 -0.04 1.68 1.66 1mp8A1 LYS 673 HE2 0.12 0.00 -0.04 -0.04 2.99 3.02 1mp8A1 LYS 673 HE3 0.09 -0.00 -0.02 -0.04 2.99 3.02 1mp8A1 ALA 674 H 0.09 0.47 -0.15 -0.55 8.40 8.26 1mp8A1 ALA 674 HA 0.10 0.01 0.42 -0.75 4.34 4.11 1mp8A1 ALA 674 HB3 0.05 0.02 0.14 -0.04 1.41 1.58 1mp8A1 GLN 675 H 0.06 0.64 -0.10 -0.55 8.47 8.53 1mp8A1 GLN 675 HA 0.03 0.01 0.46 -0.75 4.36 4.10 1mp8A1 GLN 675 HB2 0.04 0.08 0.12 -0.04 2.15 2.35 1mp8A1 GLN 675 HB3 0.01 -0.05 0.02 -0.04 2.02 1.96 1mp8A1 GLN 675 HG2 0.02 0.12 0.07 -0.04 2.40 2.57 1mp8A1 GLN 675 HG3 0.00 -0.01 -0.01 -0.04 2.39 2.33 1mp8A1 GLN 675 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1mp8A1 GLN 675 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 1mp8A1 LEU 676 H 0.13 0.77 -0.08 -0.55 8.37 8.65 1mp8A1 LEU 676 HA 0.07 -0.02 0.46 -0.75 4.35 4.10 1mp8A1 LEU 676 HB2 0.31 0.12 0.16 -0.04 1.64 2.19 1mp8A1 LEU 676 HB3 0.28 -0.08 -0.03 -0.04 1.64 1.77 1mp8A1 LEU 676 HG 0.14 0.04 0.02 -0.04 1.64 1.81 1mp8A1 LEU 676 HD13 0.32 -0.02 -0.26 -0.04 0.93 0.93 1mp8A1 LEU 676 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.89 1mp8A1 SER 677 H 0.14 0.63 -0.21 -0.55 8.46 8.47 1mp8A1 SER 677 HA -0.45 -0.01 0.52 -0.75 4.49 3.81 1mp8A1 SER 677 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 1mp8A1 SER 677 HB3 0.01 0.22 0.18 -0.04 3.93 4.29 1mp8A1 THR 678 H -0.01 0.46 -0.12 -0.55 8.28 8.06 1mp8A1 THR 678 HA -0.04 0.03 0.57 -0.75 4.39 4.20 1mp8A1 THR 678 HB -0.01 -0.05 0.08 -0.04 4.32 4.30 1mp8A1 THR 678 HG23 -0.00 0.09 0.09 -0.04 1.22 1.36 1mp8A1 ILE 679 H -0.01 0.53 -0.11 -0.55 8.25 8.12 1mp8A1 ILE 679 HA -0.02 -0.00 0.44 -0.75 4.18 3.85 1mp8A1 ILE 679 HB 0.00 0.09 0.15 -0.04 1.89 2.09 1mp8A1 ILE 679 HG12 -0.01 -0.10 -0.05 -0.04 1.49 1.29 1mp8A1 ILE 679 HG13 -0.00 0.14 0.04 -0.04 1.21 1.35 1mp8A1 ILE 679 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.77 1mp8A1 ILE 679 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.64 1mp8A1 LEU 680 H -0.06 0.69 -0.16 -0.55 8.37 8.29 1mp8A1 LEU 680 HA -0.05 -0.02 0.44 -0.75 4.35 3.97 1mp8A1 LEU 680 HB2 -0.09 0.02 0.05 -0.04 1.64 1.58 1mp8A1 LEU 680 HB3 -0.19 0.15 0.20 -0.04 1.64 1.75 1mp8A1 LEU 680 HG -0.11 -0.01 -0.23 -0.04 1.64 1.25 1mp8A1 LEU 680 HD13 -0.06 -0.04 0.03 -0.04 0.93 0.82 1mp8A1 LEU 680 HD23 -0.20 -0.01 -0.01 -0.04 0.89 0.64 1mp8A1 GLU 681 H -0.09 0.66 -0.10 -0.55 8.60 8.52 1mp8A1 GLU 681 HA -0.06 -0.00 0.39 -0.75 4.29 3.86 1mp8A1 GLU 681 HB2 -0.05 0.06 0.17 -0.04 2.09 2.23 1mp8A1 GLU 681 HB3 -0.04 -0.05 0.01 -0.04 1.99 1.87 1mp8A1 GLU 681 HG2 -0.12 0.24 0.12 -0.04 2.34 2.54 1mp8A1 GLU 681 HG3 -0.06 -0.06 -0.01 -0.04 2.34 2.17 1mp8A1 GLU 682 H -0.04 0.61 -0.15 -0.55 8.60 8.48 1mp8A1 GLU 682 HA -0.02 0.01 0.46 -0.75 4.29 3.98 1mp8A1 GLU 682 HB2 -0.02 -0.04 0.10 -0.04 2.09 2.09 1mp8A1 GLU 682 HB3 -0.02 0.09 0.19 -0.04 1.99 2.21 1mp8A1 GLU 682 HG2 -0.01 -0.08 -0.02 -0.04 2.34 2.19 1mp8A1 GLU 682 HG3 -0.02 0.06 -0.30 -0.04 2.34 2.04 1mp8A1 GLU 683 H -0.03 0.55 -0.17 -0.55 8.60 8.41 1mp8A1 GLU 683 HA -0.02 0.10 0.41 -0.75 4.29 4.02 1mp8A1 GLU 683 HB2 -0.03 -0.00 0.10 -0.04 2.09 2.12 1mp8A1 GLU 683 HB3 -0.04 0.08 0.16 -0.04 1.99 2.15 1mp8A1 GLU 683 HG2 -0.04 -0.05 -0.21 -0.04 2.34 2.00 1mp8A1 GLU 683 HG3 -0.03 -0.05 -0.19 -0.04 2.34 2.03 1mp8A1 LYS 684 H -0.04 0.68 -0.04 -0.55 8.42 8.47 1mp8A1 LYS 684 HA -0.03 -0.05 0.47 -0.75 4.32 3.96 1mp8A1 LYS 684 HB2 -0.03 0.13 0.14 -0.04 1.87 2.07 1mp8A1 LYS 684 HB3 -0.03 -0.07 0.07 -0.04 1.79 1.73 1mp8A1 LYS 684 HG2 -0.04 -0.11 0.05 -0.04 1.46 1.32 1mp8A1 LYS 684 HG3 -0.05 0.27 0.06 -0.04 1.46 1.70 1mp8A1 LYS 684 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 1mp8A1 LYS 684 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 1mp8A1 LYS 684 HE2 -0.08 -0.02 -0.23 -0.04 2.99 2.62 1mp8A1 LYS 684 HE3 -0.05 0.02 -0.04 -0.04 2.99 2.89 1mp8A1 ALA 685 H -0.02 0.35 -0.61 -0.55 8.40 7.57 1mp8A1 ALA 685 HA -0.01 0.00 0.41 -0.75 4.34 3.98 1mp8A1 ALA 685 HB3 -0.02 0.02 0.10 -0.04 1.41 1.48 1mp8A1 GLN 686 H -0.02 0.29 -0.38 -0.55 8.47 7.81 1mp8A1 GLN 686 HA -0.01 0.09 0.18 -0.75 4.36 3.86 1mp8A1 GLN 686 HB2 -0.01 0.04 -0.34 -0.04 2.15 1.80 1mp8A1 GLN 686 HB3 -0.01 0.26 0.24 -0.04 2.02 2.46 1mp8A1 GLN 686 HG2 -0.01 -0.04 0.06 -0.04 2.40 2.37 1mp8A1 GLN 686 HG3 -0.01 -0.04 0.01 -0.04 2.39 2.32 1mp8A1 GLN 686 HE21 -0.01 -0.04 0.04 -0.04 6.97 6.92 1mp8A1 GLN 686 HE22 -0.01 -0.02 0.05 -0.04 7.69 7.67