============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 11 1.000 14.424 1.129 -16.700 -99.200 -91.000 HIS 22 0.900 17.866 4.234 -13.828 -99.200 -91.000 TYR 25 0.840 6.484 8.972 -14.294 -99.200 -91.000 TRP 26 1.040 3.562 -1.040 -13.365 -99.200 -91.000 TRP6 26 1.020 2.617 -1.924 -11.382 -99.200 -91.000 HIS 48 0.900 2.625 -3.673 8.399 -99.200 -91.000 TYR 55 0.840 3.900 -1.151 -6.115 -99.200 -91.000 PHE 68 1.000 11.774 -3.238 -4.452 -99.200 -91.000 PHE 70 1.000 9.801 8.006 -6.077 -99.200 -91.000 HIS 73 0.900 9.214 13.563 1.537 -99.200 -91.000 TYR 79 0.840 12.560 13.463 6.085 -99.200 -91.000 PHE 87 1.000 13.300 14.994 11.978 -99.200 -91.000 TYR 105 0.840 3.479 -8.583 7.134 -99.200 -91.000 HIS 113 0.900 16.192 -5.330 6.819 -99.200 -91.000 PHE 134 1.000 10.573 -6.311 2.767 -99.200 -91.000 TRP 138 1.040 22.917 0.055 12.119 -99.200 -91.000 TRP6 138 1.020 24.697 1.078 10.954 -99.200 -91.000 PHE 144 1.000 29.996 -8.402 17.550 -99.200 -91.000 PHE 146 1.000 30.457 -17.285 18.260 -99.200 -91.000 TYR 149 0.840 22.876 -12.681 10.266 -99.200 -91.000 TRP 156 1.040 22.811 -4.988 18.707 -99.200 -91.000 TRP6 156 1.020 23.737 -5.467 20.829 -99.200 -91.000 PHE 158 1.000 12.814 -0.738 16.606 -99.200 -91.000 TRP 163 1.040 22.404 6.257 19.889 -99.200 -91.000 TRP6 163 1.020 23.857 7.165 18.268 -99.200 -91.000 PHE 166 1.000 13.480 8.799 20.051 -99.200 -91.000 TYR 173 0.840 28.297 1.335 18.535 -99.200 -91.000 PHE 188 1.000 30.566 2.473 24.404 -99.200 -91.000 TYR 191 0.840 28.043 7.047 27.339 -99.200 -91.000 HIS 199 0.900 9.017 3.878 28.845 -99.200 -91.000 TYR 201 0.840 20.278 5.110 27.102 -99.200 -91.000 HIS 206 0.900 13.925 -5.707 27.466 -99.200 -91.000 TRP 208 1.040 21.231 -1.500 21.549 -99.200 -91.000 TRP6 208 1.020 21.396 0.739 22.279 -99.200 -91.000 PHE 218 1.000 11.864 -6.220 15.535 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mj1A1 GLY 355 HA2 0.03 0.02 0.16 -0.51 4.01 3.71 3mj1A1 GLY 355 HA3 0.02 -0.14 0.25 -0.51 4.01 3.64 3mj1A1 SER 356 H 0.02 0.07 0.11 -0.55 8.46 8.11 3mj1A1 SER 356 HA 0.01 0.26 0.63 -0.75 4.49 4.64 3mj1A1 SER 356 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.94 3mj1A1 SER 356 HB3 0.01 0.02 0.04 -0.04 3.93 3.95 3mj1A1 VAL 357 H 0.02 0.14 -0.18 -0.55 8.24 7.67 3mj1A1 VAL 357 HA -0.01 0.32 0.79 -0.75 4.13 4.47 3mj1A1 VAL 357 HB 0.02 0.02 0.08 -0.04 2.12 2.20 3mj1A1 VAL 357 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 3mj1A1 VAL 357 HG23 0.00 -0.02 -0.03 -0.04 0.95 0.87 3mj1A1 ILE 358 H -0.02 0.61 0.20 -0.55 8.25 8.49 3mj1A1 ILE 358 HA 0.10 0.16 0.84 -0.75 4.18 4.52 3mj1A1 ILE 358 HB -0.11 -0.06 -0.23 -0.04 1.89 1.46 3mj1A1 ILE 358 HG12 0.11 0.09 -0.18 -0.04 1.49 1.46 3mj1A1 ILE 358 HG13 -0.09 -0.03 -0.30 -0.04 1.21 0.75 3mj1A1 ILE 358 HG23 0.03 0.02 -0.25 -0.04 0.93 0.69 3mj1A1 ILE 358 HD13 -0.78 0.02 -0.31 -0.04 0.88 -0.23 3mj1A1 ASP 359 H 0.10 0.18 0.09 -0.55 8.40 8.21 3mj1A1 ASP 359 HA 0.04 0.11 0.51 -0.75 4.63 4.53 3mj1A1 ASP 359 HB2 0.06 0.09 0.12 -0.04 2.71 2.93 3mj1A1 ASP 359 HB3 0.08 -0.06 0.07 -0.04 2.70 2.74 3mj1A1 PRO 360 HA 0.07 0.10 0.35 -0.51 4.44 4.44 3mj1A1 PRO 360 HB2 0.05 0.02 0.02 -0.04 2.28 2.32 3mj1A1 PRO 360 HB3 0.06 0.07 0.05 -0.04 2.02 2.16 3mj1A1 PRO 360 HG2 0.03 0.19 0.13 -0.04 2.03 2.33 3mj1A1 PRO 360 HG3 0.03 -0.01 -0.07 -0.04 2.03 1.93 3mj1A1 PRO 360 HD2 0.03 0.07 0.22 -0.04 3.68 3.97 3mj1A1 PRO 360 HD3 0.03 0.09 0.27 -0.04 3.65 4.01 3mj1A1 SER 361 H 0.05 0.07 -0.27 -0.55 8.46 7.77 3mj1A1 SER 361 HA 0.06 0.17 0.46 -0.75 4.49 4.43 3mj1A1 SER 361 HB2 0.04 0.04 0.08 -0.04 3.95 4.07 3mj1A1 SER 361 HB3 0.04 -0.00 0.06 -0.04 3.93 3.99 3mj1A1 GLU 362 H 0.10 0.43 -0.48 -0.55 8.60 8.11 3mj1A1 GLU 362 HA 0.11 0.08 0.61 -0.75 4.29 4.34 3mj1A1 GLU 362 HB2 0.25 0.20 0.02 -0.04 2.09 2.52 3mj1A1 GLU 362 HB3 0.39 -0.11 0.12 -0.04 1.99 2.36 3mj1A1 GLU 362 HG2 0.09 0.02 -0.01 -0.04 2.34 2.39 3mj1A1 GLU 362 HG3 0.11 -0.09 -0.01 -0.04 2.34 2.32 3mj1A1 LEU 363 H 0.09 0.40 -0.36 -0.55 8.37 7.96 3mj1A1 LEU 363 HA 0.08 0.30 1.00 -0.75 4.35 4.98 3mj1A1 LEU 363 HB2 0.01 0.10 -0.00 -0.04 1.64 1.71 3mj1A1 LEU 363 HB3 -0.25 -0.03 -0.13 -0.04 1.64 1.19 3mj1A1 LEU 363 HG -0.01 -0.05 -0.31 -0.04 1.64 1.23 3mj1A1 LEU 363 HD13 -0.11 -0.01 -0.21 -0.04 0.93 0.56 3mj1A1 LEU 363 HD23 -0.23 0.01 -0.22 -0.04 0.89 0.41 3mj1A1 THR 364 H 0.01 0.46 0.27 -0.55 8.28 8.47 3mj1A1 THR 364 HA 0.12 0.18 0.83 -0.75 4.39 4.77 3mj1A1 THR 364 HB 0.18 -0.14 0.11 -0.04 4.32 4.42 3mj1A1 THR 364 HG23 0.12 0.03 -0.15 -0.04 1.22 1.17 3mj1A1 PHE 365 H 0.33 0.20 0.05 -0.55 8.34 8.37 3mj1A1 PHE 365 HA -0.04 0.09 0.72 -0.75 4.62 4.64 3mj1A1 PHE 365 HB2 -0.08 0.01 0.11 -0.04 3.15 3.15 3mj1A1 PHE 365 HB3 -0.20 0.01 -0.08 -0.04 3.06 2.75 3mj1A1 PHE 365 HD2 -0.39 -0.00 -0.10 -0.04 7.28 6.75 3mj1A1 PHE 365 HE2 -0.11 0.03 -0.14 -0.04 7.38 7.13 3mj1A1 PHE 365 HZ -0.07 0.02 -0.15 -0.04 7.32 7.07 3mj1A1 VAL 366 H 0.04 0.55 0.37 -0.55 8.24 8.65 3mj1A1 VAL 366 HA 0.10 0.12 0.63 -0.75 4.13 4.23 3mj1A1 VAL 366 HB -0.07 0.11 -0.04 -0.04 2.12 2.08 3mj1A1 VAL 366 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 3mj1A1 VAL 366 HG23 0.01 0.00 -0.21 -0.04 0.95 0.72 3mj1A1 GLN 367 H 0.14 0.40 0.27 -0.55 8.47 8.73 3mj1A1 GLN 367 HA 0.15 0.06 0.51 -0.75 4.36 4.33 3mj1A1 GLN 367 HB2 0.04 0.05 0.09 -0.04 2.15 2.28 3mj1A1 GLN 367 HB3 0.06 0.17 -0.05 -0.04 2.02 2.16 3mj1A1 GLN 367 HG2 0.00 -0.09 -0.15 -0.04 2.40 2.12 3mj1A1 GLN 367 HG3 0.01 -0.02 -0.17 -0.04 2.39 2.17 3mj1A1 GLN 367 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.92 3mj1A1 GLN 367 HE22 0.02 -0.03 -0.06 -0.04 7.69 7.57 3mj1A1 GLU 368 H -0.01 0.13 0.16 -0.55 8.60 8.34 3mj1A1 GLU 368 HA -0.59 0.14 0.76 -0.75 4.29 3.85 3mj1A1 GLU 368 HB2 -0.27 -0.01 0.14 -0.04 2.09 1.92 3mj1A1 GLU 368 HB3 -0.11 -0.00 0.14 -0.04 1.99 1.98 3mj1A1 GLU 368 HG2 -0.14 -0.11 0.01 -0.04 2.34 2.06 3mj1A1 GLU 368 HG3 -0.34 0.07 0.13 -0.04 2.34 2.17 3mj1A1 ILE 369 H -0.12 0.72 0.50 -0.55 8.25 8.80 3mj1A1 ILE 369 HA -0.01 0.21 0.96 -0.75 4.18 4.58 3mj1A1 ILE 369 HB 0.06 -0.00 0.11 -0.04 1.89 2.01 3mj1A1 ILE 369 HG12 0.02 -0.07 -0.26 -0.04 1.49 1.14 3mj1A1 ILE 369 HG13 0.02 0.06 -0.27 -0.04 1.21 0.98 3mj1A1 ILE 369 HG23 0.05 0.01 -0.10 -0.04 0.93 0.85 3mj1A1 ILE 369 HD13 0.18 -0.01 -0.17 -0.04 0.88 0.84 3mj1A1 GLY 370 H -0.08 0.20 0.25 -0.55 8.43 8.26 3mj1A1 GLY 370 HA2 -0.02 0.02 0.27 -0.51 4.01 3.76 3mj1A1 GLY 370 HA3 -0.02 0.17 0.70 -0.51 4.01 4.34 3mj1A1 SER 371 H -0.02 0.21 0.18 -0.55 8.46 8.29 3mj1A1 SER 371 HA -0.02 0.27 0.86 -0.75 4.49 4.85 3mj1A1 SER 371 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.89 3mj1A1 SER 371 HB3 -0.01 0.12 -0.08 -0.04 3.93 3.92 3mj1A1 GLY 372 H -0.02 0.81 0.07 -0.55 8.43 8.75 3mj1A1 GLY 372 HA2 -0.04 0.16 0.64 -0.51 4.01 4.26 3mj1A1 GLY 372 HA3 -0.04 0.08 0.24 -0.51 4.01 3.78 3mj1A1 GLY 375 HA2 -0.00 -0.03 -115.11 -0.51 4.01 -111.65 3mj1A1 GLY 375 HA3 0.01 -0.06 0.55 -0.51 4.01 4.00 3mj1A1 LEU 376 H 0.04 0.20 0.16 -0.55 8.37 8.22 3mj1A1 LEU 376 HA 0.01 0.04 0.44 -0.75 4.35 4.08 3mj1A1 LEU 376 HB2 0.06 0.03 0.16 -0.04 1.64 1.85 3mj1A1 LEU 376 HB3 0.16 -0.03 0.02 -0.04 1.64 1.74 3mj1A1 LEU 376 HG -0.05 -0.01 0.05 -0.04 1.64 1.59 3mj1A1 LEU 376 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 3mj1A1 LEU 376 HD23 0.16 -0.01 -0.01 -0.04 0.89 0.99 3mj1A1 VAL 377 H -0.04 0.52 0.41 -0.55 8.24 8.58 3mj1A1 VAL 377 HA 0.09 0.32 1.06 -0.75 4.13 4.85 3mj1A1 VAL 377 HB -0.02 -0.05 -0.04 -0.04 2.12 1.97 3mj1A1 VAL 377 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.67 3mj1A1 VAL 377 HG23 -0.02 0.03 -0.26 -0.04 0.95 0.66 3mj1A1 HIS 378 H 0.18 0.68 0.33 -0.55 8.41 9.06 3mj1A1 HIS 378 HA 0.04 0.12 1.17 -0.75 4.63 5.21 3mj1A1 HIS 378 HB2 0.09 0.01 0.06 -0.04 3.26 3.39 3mj1A1 HIS 378 HB3 0.05 0.10 -0.08 -0.04 3.20 3.22 3mj1A1 HIS 378 HD2 0.17 0.06 -0.25 -0.04 6.97 6.90 3mj1A1 HIS 378 HE1 0.06 0.00 -0.09 -0.04 7.75 7.67 3mj1A1 LEU 379 H 0.02 0.49 0.33 -0.55 8.37 8.66 3mj1A1 LEU 379 HA -0.18 0.17 0.92 -0.75 4.35 4.50 3mj1A1 LEU 379 HB2 -0.15 0.01 0.13 -0.04 1.64 1.59 3mj1A1 LEU 379 HB3 -0.10 0.00 0.20 -0.04 1.64 1.70 3mj1A1 LEU 379 HG -0.44 0.01 -0.25 -0.04 1.64 0.92 3mj1A1 LEU 379 HD13 -1.09 0.01 0.06 -0.04 0.93 -0.13 3mj1A1 LEU 379 HD23 -0.21 -0.01 -0.05 -0.04 0.89 0.58 3mj1A1 GLY 380 H -0.32 0.68 0.41 -0.55 8.43 8.65 3mj1A1 GLY 380 HA2 -0.21 0.09 0.80 -0.51 4.01 4.19 3mj1A1 GLY 380 HA3 -0.26 0.02 0.36 -0.51 4.01 3.61 3mj1A1 TYR 381 H 0.01 0.39 0.30 -0.55 8.29 8.43 3mj1A1 TYR 381 HA 0.01 0.40 0.85 -0.75 4.56 5.07 3mj1A1 TYR 381 HB2 0.00 -0.05 -0.03 -0.04 3.06 2.95 3mj1A1 TYR 381 HB3 0.02 -0.10 -0.32 -0.04 2.98 2.54 3mj1A1 TYR 381 HD2 -0.01 -0.03 -0.49 -0.04 7.15 6.58 3mj1A1 TYR 381 HE2 -0.03 -0.00 -0.15 -0.04 6.85 6.63 3mj1A1 TRP 382 H 0.33 0.75 0.19 -0.55 7.97 8.69 3mj1A1 TRP 382 HA 0.00 0.31 0.91 -0.75 4.62 5.08 3mj1A1 TRP 382 HB2 0.01 -0.01 -0.10 -0.04 3.23 3.10 3mj1A1 TRP 382 HB3 0.00 -0.03 0.08 -0.04 3.23 3.24 3mj1A1 TRP 382 HD1 -0.01 0.16 0.02 -0.04 7.22 7.34 3mj1A1 TRP 382 HE1 -0.02 -0.05 -0.07 -0.04 10.20 10.02 3mj1A1 TRP 382 HE3 -0.14 -0.01 -0.11 -0.04 7.59 7.29 3mj1A1 TRP 382 HZ2 -0.04 0.03 -0.09 -0.04 7.44 7.31 3mj1A1 TRP 382 HZ3 -0.72 -0.00 -0.07 -0.04 7.13 6.29 3mj1A1 TRP 382 HH2 -0.14 0.10 -0.05 -0.04 7.19 7.06 3mj1A1 LEU 383 H 0.24 0.79 0.28 -0.55 8.37 9.14 3mj1A1 LEU 383 HA 0.00 0.07 0.34 -0.75 4.35 4.01 3mj1A1 LEU 383 HB2 -0.31 0.09 -0.00 -0.04 1.64 1.37 3mj1A1 LEU 383 HB3 -0.15 -0.00 0.26 -0.04 1.64 1.71 3mj1A1 LEU 383 HG -0.25 0.00 0.03 -0.04 1.64 1.38 3mj1A1 LEU 383 HD13 -0.04 0.01 0.06 -0.04 0.93 0.92 3mj1A1 LEU 383 HD23 -0.83 0.00 -0.08 -0.04 0.89 -0.06 3mj1A1 ASN 384 H 0.09 0.17 -0.44 -0.55 8.53 7.80 3mj1A1 ASN 384 HA -0.02 -0.01 0.10 -0.75 4.76 4.08 3mj1A1 ASN 384 HB2 -0.04 0.09 -0.38 -0.04 2.88 2.50 3mj1A1 ASN 384 HB3 -0.09 0.01 0.05 -0.04 2.79 2.72 3mj1A1 ASN 384 HD21 0.01 0.03 -0.09 -0.04 7.03 6.94 3mj1A1 ASN 384 HD22 -0.01 -0.01 -0.19 -0.04 7.74 7.49 3mj1A1 LYS 385 H 0.02 0.23 -0.73 -0.55 8.42 7.39 3mj1A1 LYS 385 HA -0.08 0.18 0.88 -0.75 4.32 4.54 3mj1A1 LYS 385 HB2 -0.06 0.05 -0.00 -0.04 1.87 1.81 3mj1A1 LYS 385 HB3 -0.05 0.03 0.09 -0.04 1.79 1.82 3mj1A1 LYS 385 HG2 -0.01 -0.04 -0.16 -0.04 1.46 1.21 3mj1A1 LYS 385 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.40 3mj1A1 LYS 385 HD2 -0.06 0.00 -0.00 -0.04 1.69 1.59 3mj1A1 LYS 385 HD3 -0.07 0.01 -0.01 -0.04 1.68 1.56 3mj1A1 LYS 385 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.90 3mj1A1 LYS 385 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 3mj1A1 ASP 386 H 0.13 0.32 0.12 -0.55 8.40 8.43 3mj1A1 ASP 386 HA 0.15 0.15 0.73 -0.75 4.63 4.91 3mj1A1 ASP 386 HB2 0.20 -0.03 0.08 -0.04 2.71 2.92 3mj1A1 ASP 386 HB3 0.15 0.07 0.03 -0.04 2.70 2.91 3mj1A1 LYS 387 H 0.13 0.13 0.21 -0.55 8.42 8.34 3mj1A1 LYS 387 HA -0.34 0.29 0.76 -0.75 4.32 4.27 3mj1A1 LYS 387 HB2 0.02 -0.05 0.17 -0.04 1.87 1.97 3mj1A1 LYS 387 HB3 -0.61 0.00 0.04 -0.04 1.79 1.19 3mj1A1 LYS 387 HG2 -0.48 0.06 0.02 -0.04 1.46 1.02 3mj1A1 LYS 387 HG3 0.07 0.01 0.08 -0.04 1.46 1.58 3mj1A1 LYS 387 HD2 0.04 -0.04 0.02 -0.04 1.69 1.67 3mj1A1 LYS 387 HD3 -0.44 0.00 -0.01 -0.04 1.68 1.19 3mj1A1 LYS 387 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.92 3mj1A1 LYS 387 HE3 0.10 0.01 0.00 -0.04 2.99 3.06 3mj1A1 VAL 388 H -0.24 0.62 0.33 -0.55 8.24 8.40 3mj1A1 VAL 388 HA 0.17 0.13 0.71 -0.75 4.13 4.39 3mj1A1 VAL 388 HB -0.00 0.07 -0.08 -0.04 2.12 2.07 3mj1A1 VAL 388 HG13 0.28 0.00 -0.29 -0.04 0.97 0.92 3mj1A1 VAL 388 HG23 -0.07 -0.02 -0.40 -0.04 0.95 0.42 3mj1A1 ALA 389 H 0.14 0.56 0.04 -0.55 8.40 8.59 3mj1A1 ALA 389 HA 0.08 0.28 1.00 -0.75 4.34 4.95 3mj1A1 ALA 389 HB3 0.17 -0.01 -0.03 -0.04 1.41 1.49 3mj1A1 ILE 390 H 0.02 0.77 0.26 -0.55 8.25 8.75 3mj1A1 ILE 390 HA -0.02 0.26 0.95 -0.75 4.18 4.62 3mj1A1 ILE 390 HB -0.14 -0.06 0.06 -0.04 1.89 1.70 3mj1A1 ILE 390 HG12 -0.27 0.01 -0.26 -0.04 1.49 0.93 3mj1A1 ILE 390 HG13 -0.20 -0.03 -0.39 -0.04 1.21 0.54 3mj1A1 ILE 390 HG23 -0.13 0.00 -0.28 -0.04 0.93 0.48 3mj1A1 ILE 390 HD13 -0.75 -0.01 -0.22 -0.04 0.88 -0.14 3mj1A1 LYS 391 H 0.12 0.75 0.30 -0.55 8.42 9.04 3mj1A1 LYS 391 HA 0.10 0.27 0.90 -0.75 4.32 4.83 3mj1A1 LYS 391 HB2 0.26 -0.02 0.01 -0.04 1.87 2.08 3mj1A1 LYS 391 HB3 0.20 -0.10 0.15 -0.04 1.79 2.00 3mj1A1 LYS 391 HG2 0.02 0.07 -0.14 -0.04 1.46 1.37 3mj1A1 LYS 391 HG3 0.00 0.07 -0.09 -0.04 1.46 1.40 3mj1A1 LYS 391 HD2 -0.33 -0.04 -0.11 -0.04 1.69 1.18 3mj1A1 LYS 391 HD3 -0.13 -0.04 -0.07 -0.04 1.68 1.39 3mj1A1 LYS 391 HE2 -0.13 0.01 -0.07 -0.04 2.99 2.76 3mj1A1 LYS 391 HE3 -0.12 0.04 -0.13 -0.04 2.99 2.74 3mj1A1 THR 392 H 0.13 0.49 0.23 -0.55 8.28 8.58 3mj1A1 THR 392 HA 0.07 0.13 0.88 -0.75 4.39 4.72 3mj1A1 THR 392 HB 0.06 0.09 -0.04 -0.04 4.32 4.39 3mj1A1 THR 392 HG23 0.16 -0.02 -0.16 -0.04 1.22 1.16 3mj1A1 ILE 393 H 0.03 0.32 0.10 -0.55 8.25 8.15 3mj1A1 ILE 393 HA 0.02 0.20 0.31 -0.75 4.18 3.96 3mj1A1 ILE 393 HB 0.01 0.00 0.10 -0.04 1.89 1.96 3mj1A1 ILE 393 HG12 0.01 -0.02 0.07 -0.04 1.49 1.51 3mj1A1 ILE 393 HG13 0.00 0.05 0.06 -0.04 1.21 1.29 3mj1A1 ILE 393 HG23 0.01 0.07 0.11 -0.04 0.93 1.08 3mj1A1 ILE 393 HD13 0.00 -0.02 0.04 -0.04 0.88 0.86 3mj1A1 GLU 405 HA 0.00 -0.05 0.21 -0.75 4.29 3.69 3mj1A1 GLU 405 HB2 0.00 0.03 0.04 -0.04 2.09 2.11 3mj1A1 GLU 405 HB3 0.00 0.03 -0.00 -0.04 1.99 1.98 3mj1A1 GLU 405 HG2 0.00 -0.02 0.06 -0.04 2.34 2.34 3mj1A1 GLU 405 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 3mj1A1 GLU 406 H -0.00 0.28 0.13 -0.55 8.60 8.46 3mj1A1 GLU 406 HA 0.01 0.11 0.56 -0.75 4.29 4.22 3mj1A1 GLU 406 HB2 -0.00 0.03 0.15 -0.04 2.09 2.22 3mj1A1 GLU 406 HB3 -0.01 0.00 0.04 -0.04 1.99 1.99 3mj1A1 GLU 406 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 3mj1A1 GLU 406 HG3 0.00 0.02 0.08 -0.04 2.34 2.40 3mj1A1 ALA 407 H -0.01 0.16 -0.15 -0.55 8.40 7.86 3mj1A1 ALA 407 HA -0.02 0.11 0.43 -0.75 4.34 4.10 3mj1A1 ALA 407 HB3 -0.04 0.03 -0.02 -0.04 1.41 1.34 3mj1A1 GLU 408 H 0.00 0.12 -0.38 -0.55 8.60 7.80 3mj1A1 GLU 408 HA 0.01 0.07 0.40 -0.75 4.29 4.01 3mj1A1 GLU 408 HB2 0.01 0.20 0.10 -0.04 2.09 2.35 3mj1A1 GLU 408 HB3 0.01 0.01 0.00 -0.04 1.99 1.98 3mj1A1 GLU 408 HG2 0.00 -0.09 0.04 -0.04 2.34 2.24 3mj1A1 GLU 408 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 3mj1A1 VAL 409 H 0.02 0.32 -0.18 -0.55 8.24 7.85 3mj1A1 VAL 409 HA 0.04 0.05 0.44 -0.75 4.13 3.90 3mj1A1 VAL 409 HB 0.04 0.12 0.12 -0.04 2.12 2.35 3mj1A1 VAL 409 HG13 0.04 0.00 -0.06 -0.04 0.97 0.91 3mj1A1 VAL 409 HG23 0.02 0.04 0.07 -0.04 0.95 1.04 3mj1A1 MET 410 H 0.04 0.35 -0.25 -0.55 8.47 8.07 3mj1A1 MET 410 HA 0.19 0.03 0.32 -0.75 4.52 4.31 3mj1A1 MET 410 HB2 0.01 0.02 0.18 -0.04 2.15 2.32 3mj1A1 MET 410 HB3 0.04 -0.04 -0.03 -0.04 2.03 1.96 3mj1A1 MET 410 HG2 0.10 -0.03 0.01 -0.04 2.63 2.66 3mj1A1 MET 410 HG3 0.05 0.13 0.03 -0.04 2.56 2.74 3mj1A1 MET 410 HE3 -0.07 -0.02 -0.06 -0.04 2.10 1.91 3mj1A1 MET 411 H 0.04 0.41 -0.25 -0.55 8.47 8.12 3mj1A1 MET 411 HA 0.05 0.10 0.45 -0.75 4.52 4.37 3mj1A1 MET 411 HB2 0.03 0.03 0.06 -0.04 2.15 2.23 3mj1A1 MET 411 HB3 0.04 0.00 -0.03 -0.04 2.03 2.00 3mj1A1 MET 411 HG2 -0.03 0.10 -0.13 -0.04 2.63 2.53 3mj1A1 MET 411 HG3 -0.03 0.10 -0.01 -0.04 2.56 2.57 3mj1A1 MET 411 HE3 -0.06 0.00 -0.09 -0.04 2.10 1.91 3mj1A1 LYS 412 H 0.07 0.32 -0.30 -0.55 8.42 7.94 3mj1A1 LYS 412 HA 0.07 0.01 0.45 -0.75 4.32 4.10 3mj1A1 LYS 412 HB2 0.06 0.21 0.12 -0.04 1.87 2.22 3mj1A1 LYS 412 HB3 0.06 -0.08 0.08 -0.04 1.79 1.80 3mj1A1 LYS 412 HG2 0.04 -0.07 0.03 -0.04 1.46 1.42 3mj1A1 LYS 412 HG3 0.04 0.19 0.08 -0.04 1.46 1.73 3mj1A1 LYS 412 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.67 3mj1A1 LYS 412 HD3 0.03 -0.04 0.01 -0.04 1.68 1.63 3mj1A1 LYS 412 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.92 3mj1A1 LYS 412 HE3 0.02 0.01 -0.09 -0.04 2.99 2.90 3mj1A1 LEU 413 H 0.13 0.31 -0.57 -0.55 8.37 7.69 3mj1A1 LEU 413 HA 0.30 0.02 0.53 -0.75 4.35 4.44 3mj1A1 LEU 413 HB2 0.23 0.18 0.22 -0.04 1.64 2.23 3mj1A1 LEU 413 HB3 0.08 -0.12 0.00 -0.04 1.64 1.56 3mj1A1 LEU 413 HG 0.12 0.24 -0.03 -0.04 1.64 1.93 3mj1A1 LEU 413 HD13 0.15 -0.04 -0.07 -0.04 0.93 0.93 3mj1A1 LEU 413 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.78 3mj1A1 SER 414 H 0.16 0.33 0.15 -0.55 8.46 8.55 3mj1A1 SER 414 HA -0.01 0.15 0.88 -0.75 4.49 4.75 3mj1A1 SER 414 HB2 0.06 0.14 -0.10 -0.04 3.95 4.01 3mj1A1 SER 414 HB3 0.04 -0.02 0.13 -0.04 3.93 4.04 3mj1A1 HIS 415 H -0.12 0.38 0.14 -0.55 8.41 8.26 3mj1A1 HIS 415 HA -0.31 0.17 0.59 -0.75 4.63 4.33 3mj1A1 HIS 415 HB2 -1.47 0.11 -0.22 -0.04 3.26 1.65 3mj1A1 HIS 415 HB3 -0.48 -0.07 -0.04 -0.04 3.20 2.57 3mj1A1 HIS 415 HD2 -0.16 0.06 0.06 -0.04 6.97 6.88 3mj1A1 HIS 415 HE1 -0.05 -0.00 -0.16 -0.04 7.75 7.49 3mj1A1 PRO 416 HA -0.08 0.13 0.45 -0.51 4.44 4.43 3mj1A1 PRO 416 HB2 -0.11 0.04 0.01 -0.04 2.28 2.17 3mj1A1 PRO 416 HB3 -0.13 0.03 0.11 -0.04 2.02 1.99 3mj1A1 PRO 416 HG2 -0.49 0.03 0.03 -0.04 2.03 1.56 3mj1A1 PRO 416 HG3 -0.29 0.05 0.06 -0.04 2.03 1.81 3mj1A1 PRO 416 HD2 -1.51 0.11 0.21 -0.04 3.68 2.45 3mj1A1 PRO 416 HD3 -0.39 0.16 0.13 -0.04 3.65 3.51 3mj1A1 LYS 417 H 0.32 0.04 -0.46 -0.55 8.42 7.77 3mj1A1 LYS 417 HA 0.04 0.26 0.87 -0.75 4.32 4.74 3mj1A1 LYS 417 HB2 0.17 -0.09 0.03 -0.04 1.87 1.94 3mj1A1 LYS 417 HB3 0.05 0.09 0.22 -0.04 1.79 2.12 3mj1A1 LYS 417 HG2 0.11 -0.09 -0.15 -0.04 1.46 1.29 3mj1A1 LYS 417 HG3 0.10 0.04 0.07 -0.04 1.46 1.63 3mj1A1 LYS 417 HD2 0.03 0.06 0.08 -0.04 1.69 1.82 3mj1A1 LYS 417 HD3 0.02 0.19 -0.18 -0.04 1.68 1.66 3mj1A1 LYS 417 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 3mj1A1 LYS 417 HE3 -0.01 -0.04 -0.12 -0.04 2.99 2.78 3mj1A1 LEU 418 H 0.04 0.52 -0.19 -0.55 8.37 8.20 3mj1A1 LEU 418 HA 0.07 0.12 0.89 -0.75 4.35 4.67 3mj1A1 LEU 418 HB2 -0.06 0.03 0.07 -0.04 1.64 1.64 3mj1A1 LEU 418 HB3 -0.05 0.11 -0.01 -0.04 1.64 1.65 3mj1A1 LEU 418 HG -0.20 -0.16 -0.18 -0.04 1.64 1.06 3mj1A1 LEU 418 HD13 -0.40 0.01 -0.16 -0.04 0.93 0.34 3mj1A1 LEU 418 HD23 -0.31 0.04 -0.03 -0.04 0.89 0.54 3mj1A1 VAL 419 H 0.20 0.58 0.09 -0.55 8.24 8.56 3mj1A1 VAL 419 HA 0.04 -0.00 0.45 -0.75 4.13 3.87 3mj1A1 VAL 419 HB 0.01 -0.07 0.11 -0.04 2.12 2.12 3mj1A1 VAL 419 HG13 -0.05 0.00 -0.13 -0.04 0.97 0.75 3mj1A1 VAL 419 HG23 -0.02 0.01 -0.28 -0.04 0.95 0.63 3mj1A1 GLN 420 H -0.00 0.05 0.20 -0.55 8.47 8.18 3mj1A1 GLN 420 HA 0.10 0.21 0.44 -0.75 4.36 4.35 3mj1A1 GLN 420 HB2 -0.07 -0.13 0.15 -0.04 2.15 2.06 3mj1A1 GLN 420 HB3 0.04 0.10 -0.07 -0.04 2.02 2.05 3mj1A1 GLN 420 HG2 0.05 0.10 0.09 -0.04 2.40 2.60 3mj1A1 GLN 420 HG3 0.11 -0.05 0.00 -0.04 2.39 2.42 3mj1A1 GLN 420 HE21 0.08 0.34 0.04 -0.04 6.97 7.39 3mj1A1 GLN 420 HE22 0.10 -0.01 0.00 -0.04 7.69 7.75 3mj1A1 LEU 421 H 0.03 0.31 0.17 -0.55 8.37 8.34 3mj1A1 LEU 421 HA -0.64 0.07 0.86 -0.75 4.35 3.89 3mj1A1 LEU 421 HB2 -0.26 -0.02 0.03 -0.04 1.64 1.35 3mj1A1 LEU 421 HB3 -0.10 0.09 0.03 -0.04 1.64 1.61 3mj1A1 LEU 421 HG -0.29 -0.02 -0.28 -0.04 1.64 1.02 3mj1A1 LEU 421 HD13 -1.00 0.04 -0.04 -0.04 0.93 -0.11 3mj1A1 LEU 421 HD23 -0.15 -0.01 -0.09 -0.04 0.89 0.59 3mj1A1 TYR 422 H -0.42 0.76 0.37 -0.55 8.29 8.45 3mj1A1 TYR 422 HA -0.07 0.13 0.53 -0.75 4.56 4.39 3mj1A1 TYR 422 HB2 -0.54 0.06 -0.06 -0.04 3.06 2.48 3mj1A1 TYR 422 HB3 -0.57 -0.04 -0.06 -0.04 2.98 2.26 3mj1A1 TYR 422 HD2 -0.07 0.05 -0.25 -0.04 7.15 6.84 3mj1A1 TYR 422 HE2 0.13 0.01 -0.06 -0.04 6.85 6.88 3mj1A1 GLY 423 H -0.29 0.21 0.14 -0.55 8.43 7.94 3mj1A1 GLY 423 HA2 -0.10 0.12 0.32 -0.51 4.01 3.85 3mj1A1 GLY 423 HA3 -0.15 0.09 0.35 -0.51 4.01 3.79 3mj1A1 VAL 424 H -0.09 0.87 0.40 -0.55 8.24 8.88 3mj1A1 VAL 424 HA -0.14 0.20 1.07 -0.75 4.13 4.51 3mj1A1 VAL 424 HB -0.05 -0.01 0.08 -0.04 2.12 2.09 3mj1A1 VAL 424 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.65 3mj1A1 VAL 424 HG23 -0.10 -0.01 -0.14 -0.04 0.95 0.67 3mj1A1 CYS 425 H -0.07 0.76 0.25 -0.55 8.50 8.89 3mj1A1 CYS 425 HA -0.02 0.25 0.97 -0.75 4.58 5.02 3mj1A1 CYS 425 HB2 -0.05 -0.00 -0.07 -0.04 2.97 2.81 3mj1A1 CYS 425 HB3 -0.00 -0.06 0.15 -0.04 2.97 3.02 3mj1A1 LEU 426 H -0.01 0.20 0.10 -0.55 8.37 8.12 3mj1A1 LEU 426 HA -0.01 0.13 0.57 -0.75 4.35 4.29 3mj1A1 LEU 426 HB2 0.00 -0.02 0.09 -0.04 1.64 1.67 3mj1A1 LEU 426 HB3 -0.00 0.02 0.03 -0.04 1.64 1.64 3mj1A1 LEU 426 HG -0.01 0.04 -0.07 -0.04 1.64 1.56 3mj1A1 LEU 426 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.87 3mj1A1 LEU 426 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 3mj1A1 GLU 427 H 0.01 0.08 -0.03 -0.55 8.60 8.11 3mj1A1 GLU 427 HA 0.01 0.12 0.38 -0.75 4.29 4.04 3mj1A1 GLU 427 HB2 0.01 -0.04 0.13 -0.04 2.09 2.15 3mj1A1 GLU 427 HB3 0.02 -0.01 0.22 -0.04 1.99 2.18 3mj1A1 GLU 427 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 3mj1A1 GLU 427 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 3mj1A1 GLN 428 H 0.01 0.71 -0.49 -0.55 8.47 8.15 3mj1A1 GLN 428 HA 0.00 0.06 0.54 -0.75 4.36 4.21 3mj1A1 GLN 428 HB2 0.03 -0.09 -0.43 -0.04 2.15 1.62 3mj1A1 GLN 428 HB3 0.03 0.07 -0.22 -0.04 2.02 1.86 3mj1A1 GLN 428 HG2 -0.01 0.13 -0.20 -0.04 2.40 2.29 3mj1A1 GLN 428 HG3 -0.01 -0.03 0.05 -0.04 2.39 2.36 3mj1A1 GLN 428 HE21 0.14 0.01 -0.04 -0.04 6.97 7.04 3mj1A1 GLN 428 HE22 0.00 0.00 -0.02 -0.04 7.69 7.64 3mj1A1 ALA 429 H -0.01 0.21 0.04 -0.55 8.40 8.09 3mj1A1 ALA 429 HA -0.00 0.03 0.85 -0.75 4.34 4.47 3mj1A1 ALA 429 HB3 -0.01 0.00 0.03 -0.04 1.41 1.40 3mj1A1 PRO 430 HA -0.00 0.01 0.45 -0.51 4.44 4.39 3mj1A1 PRO 430 HB2 0.01 0.06 0.06 -0.04 2.28 2.37 3mj1A1 PRO 430 HB3 0.00 -0.02 0.13 -0.04 2.02 2.08 3mj1A1 PRO 430 HG2 0.01 0.03 -0.00 -0.04 2.03 2.02 3mj1A1 PRO 430 HG3 0.00 0.10 0.05 -0.04 2.03 2.14 3mj1A1 PRO 430 HD2 -0.03 0.07 0.30 -0.04 3.68 3.99 3mj1A1 PRO 430 HD3 -0.02 0.06 0.16 -0.04 3.65 3.81 3mj1A1 ILE 431 H 0.00 0.01 0.22 -0.55 8.25 7.93 3mj1A1 ILE 431 HA 0.01 0.19 0.49 -0.75 4.18 4.11 3mj1A1 ILE 431 HB -0.01 0.04 0.11 -0.04 1.89 1.98 3mj1A1 ILE 431 HG12 -0.00 -0.05 0.21 -0.04 1.49 1.60 3mj1A1 ILE 431 HG13 0.00 -0.04 0.06 -0.04 1.21 1.19 3mj1A1 ILE 431 HG23 -0.00 -0.00 0.26 -0.04 0.93 1.14 3mj1A1 ILE 431 HD13 -0.01 -0.01 0.25 -0.04 0.88 1.06 3mj1A1 CYS 432 H 0.01 0.31 0.28 -0.55 8.50 8.55 3mj1A1 CYS 432 HA 0.03 0.29 1.01 -0.75 4.58 5.15 3mj1A1 CYS 432 HB2 0.04 -0.03 -0.21 -0.04 2.97 2.73 3mj1A1 CYS 432 HB3 0.09 0.02 -0.20 -0.04 2.97 2.85 3mj1A1 LEU 433 H 0.02 0.68 0.32 -0.55 8.37 8.85 3mj1A1 LEU 433 HA -0.20 0.17 1.00 -0.75 4.35 4.56 3mj1A1 LEU 433 HB2 0.09 -0.02 0.09 -0.04 1.64 1.76 3mj1A1 LEU 433 HB3 -0.47 0.02 0.04 -0.04 1.64 1.19 3mj1A1 LEU 433 HG 0.00 0.04 -0.10 -0.04 1.64 1.54 3mj1A1 LEU 433 HD13 0.11 -0.00 -0.07 -0.04 0.93 0.93 3mj1A1 LEU 433 HD23 -0.09 -0.00 -0.17 -0.04 0.89 0.58 3mj1A1 VAL 434 H -0.40 0.68 0.32 -0.55 8.24 8.29 3mj1A1 VAL 434 HA -0.19 0.22 0.95 -0.75 4.13 4.35 3mj1A1 VAL 434 HB -0.47 -0.03 0.03 -0.04 2.12 1.62 3mj1A1 VAL 434 HG13 -0.48 -0.00 -0.25 -0.04 0.97 0.20 3mj1A1 VAL 434 HG23 -0.32 -0.01 -0.29 -0.04 0.95 0.29 3mj1A1 PHE 435 H 0.02 0.80 0.34 -0.55 8.34 8.95 3mj1A1 PHE 435 HA -0.39 0.19 1.07 -0.75 4.62 4.73 3mj1A1 PHE 435 HB2 -0.12 0.01 0.05 -0.04 3.15 3.05 3mj1A1 PHE 435 HB3 -0.18 0.08 0.00 -0.04 3.06 2.93 3mj1A1 PHE 435 HD2 -0.16 0.12 -0.26 -0.04 7.28 6.94 3mj1A1 PHE 435 HE2 -0.20 0.02 -0.09 -0.04 7.38 7.07 3mj1A1 PHE 435 HZ -0.19 -0.01 -0.08 -0.04 7.32 7.00 3mj1A1 GLU 436 H -0.41 0.69 0.28 -0.55 8.60 8.61 3mj1A1 GLU 436 HA 0.02 0.05 0.59 -0.75 4.29 4.20 3mj1A1 GLU 436 HB2 -0.25 0.06 0.21 -0.04 2.09 2.06 3mj1A1 GLU 436 HB3 -0.08 -0.11 0.16 -0.04 1.99 1.93 3mj1A1 GLU 436 HG2 0.03 0.02 -0.36 -0.04 2.34 1.99 3mj1A1 GLU 436 HG3 0.14 0.03 0.03 -0.04 2.34 2.50 3mj1A1 PHE 437 H 0.27 0.23 0.18 -0.55 8.34 8.46 3mj1A1 PHE 437 HA -0.02 0.09 0.61 -0.75 4.62 4.56 3mj1A1 PHE 437 HB2 0.01 -0.06 -0.36 -0.04 3.15 2.70 3mj1A1 PHE 437 HB3 0.02 0.04 -0.05 -0.04 3.06 3.04 3mj1A1 PHE 437 HD2 -0.03 -0.02 -0.20 -0.04 7.28 6.99 3mj1A1 PHE 437 HE2 -0.05 0.00 -0.09 -0.04 7.38 7.19 3mj1A1 PHE 437 HZ -0.05 0.05 -0.07 -0.04 7.32 7.21 3mj1A1 MET 438 H -0.55 0.23 0.04 -0.55 8.47 7.63 3mj1A1 MET 438 HA -0.28 0.07 0.74 -0.75 4.52 4.30 3mj1A1 MET 438 HB2 -0.26 -0.02 0.06 -0.04 2.15 1.89 3mj1A1 MET 438 HB3 -0.19 0.08 -0.29 -0.04 2.03 1.59 3mj1A1 MET 438 HG2 -0.13 0.11 -0.30 -0.04 2.63 2.26 3mj1A1 MET 438 HG3 -0.11 -0.01 -0.22 -0.04 2.56 2.17 3mj1A1 MET 438 HE3 -0.06 -0.00 -0.43 -0.04 2.10 1.57 3mj1A1 GLU 439 H -0.37 0.12 0.13 -0.55 8.60 7.93 3mj1A1 GLU 439 HA -0.65 0.06 0.09 -0.75 4.29 3.04 3mj1A1 GLU 439 HB2 -0.19 0.03 0.05 -0.04 2.09 1.94 3mj1A1 GLU 439 HB3 -0.12 -0.00 0.05 -0.04 1.99 1.87 3mj1A1 GLU 439 HG2 -0.32 -0.11 -0.02 -0.04 2.34 1.85 3mj1A1 GLU 439 HG3 -1.21 0.10 -0.20 -0.04 2.34 0.99 3mj1A1 HIS 440 H -0.25 0.48 -0.11 -0.55 8.41 7.99 3mj1A1 HIS 440 HA -0.02 0.18 0.78 -0.75 4.63 4.82 3mj1A1 HIS 440 HB2 -0.30 0.05 -0.11 -0.04 3.26 2.87 3mj1A1 HIS 440 HB3 -0.15 -0.02 0.08 -0.04 3.20 3.06 3mj1A1 HIS 440 HD2 0.08 0.06 -0.07 -0.04 6.97 7.00 3mj1A1 HIS 440 HE1 0.01 -0.11 -0.04 -0.04 7.75 7.57 3mj1A1 GLY 441 H -0.17 0.30 -0.19 -0.55 8.43 7.82 3mj1A1 GLY 441 HA2 -0.09 0.05 0.29 -0.51 4.01 3.75 3mj1A1 GLY 441 HA3 -0.00 0.04 0.29 -0.51 4.01 3.83 3mj1A1 CYS 442 H 0.01 0.09 0.20 -0.55 8.50 8.25 3mj1A1 CYS 442 HA -0.02 0.29 0.51 -0.75 4.58 4.60 3mj1A1 CYS 442 HB2 0.03 -0.12 0.19 -0.04 2.97 3.03 3mj1A1 CYS 442 HB3 0.01 -0.07 0.17 -0.04 2.97 3.04 3mj1A1 LEU 443 H 0.00 0.77 0.29 -0.55 8.37 8.88 3mj1A1 LEU 443 HA 0.07 0.09 0.38 -0.75 4.35 4.14 3mj1A1 LEU 443 HB2 -0.01 0.02 -0.11 -0.04 1.64 1.50 3mj1A1 LEU 443 HB3 0.02 0.18 0.19 -0.04 1.64 1.99 3mj1A1 LEU 443 HG 0.03 -0.05 -0.26 -0.04 1.64 1.31 3mj1A1 LEU 443 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.83 3mj1A1 LEU 443 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 3mj1A1 SER 444 H 0.05 0.28 -0.29 -0.55 8.46 7.94 3mj1A1 SER 444 HA 0.09 0.07 0.35 -0.75 4.49 4.25 3mj1A1 SER 444 HB2 0.09 0.12 -0.07 -0.04 3.95 4.06 3mj1A1 SER 444 HB3 0.08 -0.14 -0.12 -0.04 3.93 3.71 3mj1A1 ASP 445 H 0.07 0.07 -0.28 -0.55 8.40 7.72 3mj1A1 ASP 445 HA 0.07 0.06 0.37 -0.75 4.63 4.38 3mj1A1 ASP 445 HB2 0.08 0.14 0.11 -0.04 2.71 3.00 3mj1A1 ASP 445 HB3 0.07 0.03 0.01 -0.04 2.70 2.77 3mj1A1 TYR 446 H 0.20 0.44 -0.26 -0.55 8.29 8.12 3mj1A1 TYR 446 HA 0.05 0.02 0.33 -0.75 4.56 4.21 3mj1A1 TYR 446 HB2 0.04 0.21 0.01 -0.04 3.06 3.28 3mj1A1 TYR 446 HB3 0.04 0.00 0.06 -0.04 2.98 3.04 3mj1A1 TYR 446 HD2 0.06 0.05 -0.11 -0.04 7.15 7.11 3mj1A1 TYR 446 HE2 -0.03 -0.02 -0.07 -0.04 6.85 6.69 3mj1A1 LEU 447 H 0.16 0.66 -0.12 -0.55 8.37 8.52 3mj1A1 LEU 447 HA 0.22 -0.01 0.41 -0.75 4.35 4.21 3mj1A1 LEU 447 HB2 0.05 0.12 0.01 -0.04 1.64 1.79 3mj1A1 LEU 447 HB3 0.00 -0.10 -0.38 -0.04 1.64 1.12 3mj1A1 LEU 447 HG 0.01 0.07 -0.02 -0.04 1.64 1.67 3mj1A1 LEU 447 HD13 -0.01 -0.03 -0.21 -0.04 0.93 0.64 3mj1A1 LEU 447 HD23 -0.41 -0.01 0.02 -0.04 0.89 0.46 3mj1A1 ARG 448 H 0.06 0.38 -0.24 -0.55 8.46 8.11 3mj1A1 ARG 448 HA 0.03 0.17 0.43 -0.75 4.34 4.22 3mj1A1 ARG 448 HB2 0.04 0.03 0.14 -0.04 1.90 2.08 3mj1A1 ARG 448 HB3 0.03 -0.07 0.04 -0.04 1.80 1.76 3mj1A1 ARG 448 HG2 0.05 0.05 0.04 -0.04 1.67 1.77 3mj1A1 ARG 448 HG3 0.06 0.08 0.13 -0.04 1.67 1.90 3mj1A1 ARG 448 HD2 0.06 -0.09 -0.06 -0.04 3.22 3.09 3mj1A1 ARG 448 HD3 0.06 -0.07 -0.00 -0.04 3.22 3.17 3mj1A1 THR 449 H -0.01 0.52 -0.07 -0.55 8.28 8.18 3mj1A1 THR 449 HA -0.04 0.05 0.51 -0.75 4.39 4.16 3mj1A1 THR 449 HB -0.05 -0.06 0.07 -0.04 4.32 4.24 3mj1A1 THR 449 HG23 0.01 0.05 0.05 -0.04 1.22 1.29 3mj1A1 GLN 450 H -0.14 0.41 -0.31 -0.55 8.47 7.88 3mj1A1 GLN 450 HA -0.29 0.13 0.70 -0.75 4.36 4.15 3mj1A1 GLN 450 HB2 -0.67 0.12 0.08 -0.04 2.15 1.63 3mj1A1 GLN 450 HB3 -0.65 -0.05 0.02 -0.04 2.02 1.31 3mj1A1 GLN 450 HG2 -0.71 -0.07 -0.02 -0.04 2.40 1.57 3mj1A1 GLN 450 HG3 -0.59 -0.05 0.09 -0.04 2.39 1.80 3mj1A1 GLN 450 HE21 -0.15 -0.03 -0.03 -0.04 6.97 6.72 3mj1A1 GLN 450 HE22 -0.22 -0.04 -0.02 -0.04 7.69 7.36 3mj1A1 ARG 451 H -0.05 0.25 -0.47 -0.55 8.46 7.64 3mj1A1 ARG 451 HA 0.08 -0.10 0.43 -0.75 4.34 3.99 3mj1A1 ARG 451 HB2 0.02 0.22 0.24 -0.04 1.90 2.35 3mj1A1 ARG 451 HB3 -0.02 0.00 0.12 -0.04 1.80 1.86 3mj1A1 ARG 451 HG2 -0.00 -0.09 -0.12 -0.04 1.67 1.42 3mj1A1 ARG 451 HG3 0.03 -0.05 0.10 -0.04 1.67 1.70 3mj1A1 ARG 451 HD2 -0.00 -0.04 0.03 -0.04 3.22 3.17 3mj1A1 ARG 451 HD3 -0.01 -0.10 0.01 -0.04 3.22 3.08 3mj1A1 GLY 452 H 0.01 0.07 0.23 -0.55 8.43 8.19 3mj1A1 GLY 452 HA2 -0.03 -0.03 0.38 -0.51 4.01 3.82 3mj1A1 GLY 452 HA3 -0.06 0.19 0.73 -0.51 4.01 4.36 3mj1A1 LEU 453 H -0.32 0.49 -0.01 -0.55 8.37 7.99 3mj1A1 LEU 453 HA -0.16 0.15 0.81 -0.75 4.35 4.39 3mj1A1 LEU 453 HB2 -0.59 0.24 0.10 -0.04 1.64 1.36 3mj1A1 LEU 453 HB3 -0.32 -0.11 0.12 -0.04 1.64 1.30 3mj1A1 LEU 453 HG -0.20 0.07 -0.23 -0.04 1.64 1.24 3mj1A1 LEU 453 HD13 -0.22 -0.01 -0.00 -0.04 0.93 0.66 3mj1A1 LEU 453 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.70 3mj1A1 PHE 454 H -0.07 0.03 -0.05 -0.55 8.34 7.69 3mj1A1 PHE 454 HA -0.04 0.10 0.63 -0.75 4.62 4.55 3mj1A1 PHE 454 HB2 -0.07 -0.03 0.08 -0.04 3.15 3.10 3mj1A1 PHE 454 HB3 -0.07 0.02 -0.08 -0.04 3.06 2.89 3mj1A1 PHE 454 HD2 -0.06 -0.06 -0.03 -0.04 7.28 7.09 3mj1A1 PHE 454 HE2 -0.03 0.08 -0.08 -0.04 7.38 7.32 3mj1A1 PHE 454 HZ -0.23 0.05 -0.15 -0.04 7.32 6.95 3mj1A1 ALA 455 H 0.12 0.16 0.22 -0.55 8.40 8.34 3mj1A1 ALA 455 HA 0.06 0.20 0.78 -0.75 4.34 4.63 3mj1A1 ALA 455 HB3 0.05 0.01 0.14 -0.04 1.41 1.56 3mj1A1 ALA 456 H 0.07 0.23 0.18 -0.55 8.40 8.32 3mj1A1 ALA 456 HA 0.11 0.13 0.39 -0.75 4.34 4.21 3mj1A1 ALA 456 HB3 0.14 0.04 0.17 -0.04 1.41 1.72 3mj1A1 GLU 457 H 0.06 0.09 -0.18 -0.55 8.60 8.03 3mj1A1 GLU 457 HA 0.07 0.09 0.36 -0.75 4.29 4.07 3mj1A1 GLU 457 HB2 0.04 -0.02 0.05 -0.04 2.09 2.12 3mj1A1 GLU 457 HB3 0.04 0.09 0.03 -0.04 1.99 2.11 3mj1A1 GLU 457 HG2 0.04 0.08 0.04 -0.04 2.34 2.45 3mj1A1 GLU 457 HG3 0.06 0.01 0.04 -0.04 2.34 2.41 3mj1A1 THR 458 H 0.04 0.16 -0.28 -0.55 8.28 7.65 3mj1A1 THR 458 HA 0.02 0.10 0.53 -0.75 4.39 4.28 3mj1A1 THR 458 HB 0.11 0.12 0.13 -0.04 4.32 4.64 3mj1A1 THR 458 HG23 0.13 0.02 -0.06 -0.04 1.22 1.26 3mj1A1 LEU 459 H -0.13 0.37 -0.13 -0.55 8.37 7.94 3mj1A1 LEU 459 HA -0.41 0.05 0.40 -0.75 4.35 3.64 3mj1A1 LEU 459 HB2 -0.71 0.10 0.09 -0.04 1.64 1.08 3mj1A1 LEU 459 HB3 -1.15 -0.04 -0.13 -0.04 1.64 0.28 3mj1A1 LEU 459 HG -0.22 0.04 -0.07 -0.04 1.64 1.35 3mj1A1 LEU 459 HD13 -0.16 -0.01 -0.09 -0.04 0.93 0.62 3mj1A1 LEU 459 HD23 -0.73 0.04 -0.05 -0.04 0.89 0.11 3mj1A1 LEU 460 H -0.08 0.58 -0.09 -0.55 8.37 8.23 3mj1A1 LEU 460 HA 0.16 0.01 0.50 -0.75 4.35 4.26 3mj1A1 LEU 460 HB2 0.29 -0.03 0.11 -0.04 1.64 1.98 3mj1A1 LEU 460 HB3 0.10 0.13 0.15 -0.04 1.64 1.98 3mj1A1 LEU 460 HG 0.11 0.04 -0.22 -0.04 1.64 1.52 3mj1A1 LEU 460 HD13 0.19 -0.01 0.06 -0.04 0.93 1.13 3mj1A1 LEU 460 HD23 0.11 0.01 0.02 -0.04 0.89 0.99 3mj1A1 GLY 461 H -0.00 0.45 -0.20 -0.55 8.43 8.13 3mj1A1 GLY 461 HA2 0.04 0.01 0.44 -0.51 4.01 3.98 3mj1A1 GLY 461 HA3 0.01 0.10 0.33 -0.51 4.01 3.95 3mj1A1 MET 462 H -0.08 0.47 -0.23 -0.55 8.47 8.08 3mj1A1 MET 462 HA -0.02 0.02 0.52 -0.75 4.52 4.29 3mj1A1 MET 462 HB2 -0.19 0.18 0.16 -0.04 2.15 2.27 3mj1A1 MET 462 HB3 -0.09 -0.08 -0.01 -0.04 2.03 1.80 3mj1A1 MET 462 HG2 -0.07 0.04 0.02 -0.04 2.63 2.59 3mj1A1 MET 462 HG3 -0.11 0.21 0.05 -0.04 2.56 2.67 3mj1A1 MET 462 HE3 -0.01 0.01 -0.09 -0.04 2.10 1.97 3mj1A1 CYS 463 H -0.03 0.48 -0.13 -0.55 8.50 8.27 3mj1A1 CYS 463 HA 0.15 -0.01 0.51 -0.75 4.58 4.47 3mj1A1 CYS 463 HB2 0.15 0.17 0.18 -0.04 2.97 3.43 3mj1A1 CYS 463 HB3 0.21 -0.06 0.02 -0.04 2.97 3.10 3mj1A1 LEU 464 H 0.09 0.59 -0.14 -0.55 8.37 8.37 3mj1A1 LEU 464 HA 0.12 -0.02 0.40 -0.75 4.35 4.10 3mj1A1 LEU 464 HB2 0.09 0.12 0.08 -0.04 1.64 1.89 3mj1A1 LEU 464 HB3 0.06 0.13 0.13 -0.04 1.64 1.92 3mj1A1 LEU 464 HG 0.06 0.06 -0.08 -0.04 1.64 1.64 3mj1A1 LEU 464 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.82 3mj1A1 LEU 464 HD23 0.07 -0.04 -0.06 -0.04 0.89 0.82 3mj1A1 ASP 465 H 0.05 0.61 -0.10 -0.55 8.40 8.42 3mj1A1 ASP 465 HA 0.05 -0.01 0.45 -0.75 4.63 4.36 3mj1A1 ASP 465 HB2 0.03 0.13 0.28 -0.04 2.71 3.11 3mj1A1 ASP 465 HB3 0.03 0.28 0.15 -0.04 2.70 3.12 3mj1A1 VAL 466 H 0.10 0.49 -0.17 -0.55 8.24 8.11 3mj1A1 VAL 466 HA 0.03 0.01 0.31 -0.75 4.13 3.73 3mj1A1 VAL 466 HB 0.36 0.13 0.12 -0.04 2.12 2.69 3mj1A1 VAL 466 HG13 0.22 -0.03 -0.14 -0.04 0.97 0.97 3mj1A1 VAL 466 HG23 0.09 0.04 -0.04 -0.04 0.95 0.99 3mj1A1 CYS 467 H 0.11 0.68 -0.17 -0.55 8.50 8.58 3mj1A1 CYS 467 HA -0.48 -0.07 0.36 -0.75 4.58 3.64 3mj1A1 CYS 467 HB2 -0.01 0.13 0.07 -0.04 2.97 3.12 3mj1A1 CYS 467 HB3 0.01 0.12 0.08 -0.04 2.97 3.13 3mj1A1 GLU 468 H -0.02 0.63 -0.24 -0.55 8.60 8.42 3mj1A1 GLU 468 HA -0.05 -0.02 0.44 -0.75 4.29 3.91 3mj1A1 GLU 468 HB2 0.06 0.22 0.20 -0.04 2.09 2.53 3mj1A1 GLU 468 HB3 0.16 -0.09 0.01 -0.04 1.99 2.03 3mj1A1 GLU 468 HG2 0.05 -0.08 0.02 -0.04 2.34 2.29 3mj1A1 GLU 468 HG3 0.04 0.24 0.07 -0.04 2.34 2.64 3mj1A1 GLY 469 H -0.10 0.54 -0.04 -0.55 8.43 8.29 3mj1A1 GLY 469 HA2 -0.42 -0.04 0.39 -0.51 4.01 3.43 3mj1A1 GLY 469 HA3 -0.15 0.17 0.27 -0.51 4.01 3.79 3mj1A1 MET 470 H -0.32 0.72 -0.05 -0.55 8.47 8.27 3mj1A1 MET 470 HA -0.42 0.00 0.44 -0.75 4.52 3.79 3mj1A1 MET 470 HB2 -1.05 0.11 0.11 -0.04 2.15 1.28 3mj1A1 MET 470 HB3 -2.36 -0.11 0.00 -0.04 2.03 -0.48 3mj1A1 MET 470 HG2 -0.30 0.20 0.01 -0.04 2.63 2.49 3mj1A1 MET 470 HG3 -0.49 -0.03 -0.04 -0.04 2.56 1.96 3mj1A1 MET 470 HE3 -0.18 -0.03 0.04 -0.04 2.10 1.90 3mj1A1 ALA 471 H -0.30 0.69 -0.18 -0.55 8.40 8.06 3mj1A1 ALA 471 HA -0.03 -0.14 0.48 -0.75 4.34 3.89 3mj1A1 ALA 471 HB3 -0.04 0.05 0.01 -0.04 1.41 1.39 3mj1A1 TYR 472 H -0.18 0.47 -0.26 -0.55 8.29 7.77 3mj1A1 TYR 472 HA -0.14 0.02 0.47 -0.75 4.56 4.15 3mj1A1 TYR 472 HB2 -0.58 0.02 0.11 -0.04 3.06 2.57 3mj1A1 TYR 472 HB3 -0.47 0.19 0.16 -0.04 2.98 2.82 3mj1A1 TYR 472 HD2 -0.09 -0.01 -0.13 -0.04 7.15 6.87 3mj1A1 TYR 472 HE2 -0.02 -0.01 -0.07 -0.04 6.85 6.71 3mj1A1 LEU 473 H -0.13 0.48 -0.08 -0.55 8.37 8.10 3mj1A1 LEU 473 HA -0.16 0.07 0.37 -0.75 4.35 3.88 3mj1A1 LEU 473 HB2 -0.16 0.01 0.15 -0.04 1.64 1.60 3mj1A1 LEU 473 HB3 -0.08 0.10 -0.01 -0.04 1.64 1.60 3mj1A1 LEU 473 HG -0.21 0.17 0.00 -0.04 1.64 1.56 3mj1A1 LEU 473 HD13 -0.11 -0.03 -0.11 -0.04 0.93 0.64 3mj1A1 LEU 473 HD23 -0.41 0.00 -0.09 -0.04 0.89 0.35 3mj1A1 GLU 474 H -0.12 0.64 -0.09 -0.55 8.60 8.47 3mj1A1 GLU 474 HA 0.02 -0.04 0.48 -0.75 4.29 4.01 3mj1A1 GLU 474 HB2 0.17 0.05 0.21 -0.04 2.09 2.47 3mj1A1 GLU 474 HB3 0.03 0.15 0.22 -0.04 1.99 2.34 3mj1A1 GLU 474 HG2 0.04 0.08 -0.12 -0.04 2.34 2.31 3mj1A1 GLU 474 HG3 0.11 -0.08 0.10 -0.04 2.34 2.43 3mj1A1 GLU 475 H -0.11 0.56 -0.18 -0.55 8.60 8.33 3mj1A1 GLU 475 HA -0.06 -0.03 0.43 -0.75 4.29 3.87 3mj1A1 GLU 475 HB2 -0.10 0.14 0.20 -0.04 2.09 2.29 3mj1A1 GLU 475 HB3 -0.22 0.11 0.06 -0.04 1.99 1.90 3mj1A1 GLU 475 HG2 -0.05 -0.07 0.09 -0.04 2.34 2.27 3mj1A1 GLU 475 HG3 -0.05 -0.04 0.04 -0.04 2.34 2.25 3mj1A1 ALA 476 H -0.23 0.33 -0.40 -0.55 8.40 7.55 3mj1A1 ALA 476 HA -0.16 0.08 0.60 -0.75 4.34 4.10 3mj1A1 ALA 476 HB3 -0.31 -0.01 0.06 -0.04 1.41 1.10 3mj1A1 SER 477 H -0.07 0.34 -0.51 -0.55 8.46 7.67 3mj1A1 SER 477 HA -0.01 -0.04 0.30 -0.75 4.49 3.99 3mj1A1 SER 477 HB2 -0.02 0.15 0.08 -0.04 3.95 4.12 3mj1A1 SER 477 HB3 -0.01 -0.11 0.18 -0.04 3.93 3.95 3mj1A1 VAL 478 H -0.03 0.59 -0.07 -0.55 8.24 8.18 3mj1A1 VAL 478 HA 0.01 0.15 0.83 -0.75 4.13 4.37 3mj1A1 VAL 478 HB -0.04 -0.08 0.00 -0.04 2.12 1.96 3mj1A1 VAL 478 HG13 0.05 -0.02 -0.23 -0.04 0.97 0.73 3mj1A1 VAL 478 HG23 -0.01 0.05 -0.25 -0.04 0.95 0.69 3mj1A1 ILE 479 H 0.03 0.24 0.01 -0.55 8.25 7.98 3mj1A1 ILE 479 HA 0.11 0.03 0.73 -0.75 4.18 4.30 3mj1A1 ILE 479 HB 0.04 0.10 -0.02 -0.04 1.89 1.97 3mj1A1 ILE 479 HG12 0.11 -0.17 -0.32 -0.04 1.49 1.06 3mj1A1 ILE 479 HG13 0.06 0.05 -0.24 -0.04 1.21 1.04 3mj1A1 ILE 479 HG23 0.18 -0.03 -0.17 -0.04 0.93 0.86 3mj1A1 ILE 479 HD13 0.09 0.01 -0.21 -0.04 0.88 0.73 3mj1A1 HIS 480 H 0.21 0.07 0.08 -0.55 8.41 8.23 3mj1A1 HIS 480 HA 0.10 0.22 0.47 -0.75 4.63 4.66 3mj1A1 HIS 480 HB2 0.06 0.05 0.07 -0.04 3.26 3.41 3mj1A1 HIS 480 HB3 0.11 -0.17 0.10 -0.04 3.20 3.20 3mj1A1 HIS 480 HD2 0.12 -0.03 -0.11 -0.04 6.97 6.90 3mj1A1 HIS 480 HE1 -0.01 0.13 -0.20 -0.04 7.75 7.62 3mj1A1 ARG 481 H 0.27 -0.00 -0.04 -0.55 8.46 8.13 3mj1A1 ARG 481 HA 0.23 -0.06 0.24 -0.75 4.34 4.00 3mj1A1 ARG 481 HB2 -0.05 0.40 0.26 -0.04 1.90 2.47 3mj1A1 ARG 481 HB3 -0.19 -0.02 0.13 -0.04 1.80 1.68 3mj1A1 ARG 481 HG2 -0.56 -0.09 -0.08 -0.04 1.67 0.89 3mj1A1 ARG 481 HG3 -0.07 -0.08 -0.56 -0.04 1.67 0.92 3mj1A1 ARG 481 HD2 -0.15 0.15 -0.08 -0.04 3.22 3.10 3mj1A1 ARG 481 HD3 -0.40 -0.02 -0.03 -0.04 3.22 2.72 3mj1A1 ASP 482 H 0.61 0.12 -0.71 -0.55 8.40 7.88 3mj1A1 ASP 482 HA 0.12 0.18 0.28 -0.75 4.63 4.46 3mj1A1 ASP 482 HB2 0.09 0.06 0.94 -0.04 2.71 3.75 3mj1A1 ASP 482 HB3 0.16 0.07 0.15 -0.04 2.70 3.04 3mj1A1 LEU 483 H 0.06 0.05 -0.15 -0.55 8.37 7.79 3mj1A1 LEU 483 HA -0.55 0.12 0.48 -0.75 4.35 3.64 3mj1A1 LEU 483 HB2 -0.21 -0.09 0.05 -0.04 1.64 1.35 3mj1A1 LEU 483 HB3 0.13 0.01 0.07 -0.04 1.64 1.81 3mj1A1 LEU 483 HG 0.12 0.01 -0.34 -0.04 1.64 1.39 3mj1A1 LEU 483 HD13 -0.14 0.01 -0.05 -0.04 0.93 0.71 3mj1A1 LEU 483 HD23 0.29 0.01 -0.06 -0.04 0.89 1.08 3mj1A1 ALA 484 H -0.20 0.34 0.23 -0.55 8.40 8.22 3mj1A1 ALA 484 HA -0.07 0.16 0.42 -0.75 4.34 4.10 3mj1A1 ALA 484 HB3 -1.06 0.04 -0.07 -0.04 1.41 0.27 3mj1A1 ALA 485 H 0.16 0.25 0.11 -0.55 8.40 8.38 3mj1A1 ALA 485 HA 0.04 0.13 0.42 -0.75 4.34 4.18 3mj1A1 ALA 485 HB3 0.12 0.04 0.01 -0.04 1.41 1.54 3mj1A1 ARG 486 H -0.09 0.13 -0.19 -0.55 8.46 7.76 3mj1A1 ARG 486 HA -0.02 -0.05 0.48 -0.75 4.34 4.00 3mj1A1 ARG 486 HB2 -0.06 0.07 0.09 -0.04 1.90 1.95 3mj1A1 ARG 486 HB3 -0.06 0.00 0.08 -0.04 1.80 1.79 3mj1A1 ARG 486 HG2 -0.36 -0.14 -0.06 -0.04 1.67 1.07 3mj1A1 ARG 486 HG3 -0.19 0.11 -0.23 -0.04 1.67 1.33 3mj1A1 ARG 486 HD2 -0.16 0.04 -0.04 -0.04 3.22 3.02 3mj1A1 ARG 486 HD3 -0.15 0.00 -0.01 -0.04 3.22 3.02 3mj1A1 ASN 487 H -0.10 0.29 -0.50 -0.55 8.53 7.66 3mj1A1 ASN 487 HA -0.05 0.18 0.79 -0.75 4.76 4.92 3mj1A1 ASN 487 HB2 -0.08 -0.07 0.16 -0.04 2.88 2.85 3mj1A1 ASN 487 HB3 0.07 0.09 0.16 -0.04 2.79 3.08 3mj1A1 ASN 487 HD21 -0.05 -0.08 0.02 -0.04 7.03 6.87 3mj1A1 ASN 487 HD22 -0.03 0.63 0.15 -0.04 7.74 8.46 3mj1A1 CYS 488 H -0.02 0.35 -0.14 -0.55 8.50 8.14 3mj1A1 CYS 488 HA 0.01 0.19 1.02 -0.75 4.58 5.05 3mj1A1 CYS 488 HB2 0.01 -0.05 0.14 -0.04 2.97 3.02 3mj1A1 CYS 488 HB3 0.00 0.06 0.02 -0.04 2.97 3.01 3mj1A1 LEU 489 H -0.03 0.70 0.30 -0.55 8.37 8.80 3mj1A1 LEU 489 HA -0.06 0.27 0.93 -0.75 4.35 4.73 3mj1A1 LEU 489 HB2 -0.08 -0.03 -0.08 -0.04 1.64 1.42 3mj1A1 LEU 489 HB3 -0.12 0.00 -0.10 -0.04 1.64 1.39 3mj1A1 LEU 489 HG -0.08 -0.05 -0.52 -0.04 1.64 0.95 3mj1A1 LEU 489 HD13 -0.15 -0.01 -0.14 -0.04 0.93 0.59 3mj1A1 LEU 489 HD23 -0.10 0.02 -0.27 -0.04 0.89 0.50 3mj1A1 VAL 490 H -0.11 0.62 0.07 -0.55 8.24 8.27 3mj1A1 VAL 490 HA -0.12 0.34 0.82 -0.75 4.13 4.42 3mj1A1 VAL 490 HB -0.27 -0.03 -0.14 -0.04 2.12 1.64 3mj1A1 VAL 490 HG13 -0.67 0.04 -0.20 -0.04 0.97 0.10 3mj1A1 VAL 490 HG23 -0.21 0.02 -0.29 -0.04 0.95 0.42 3mj1A1 GLY 491 H -0.06 0.76 0.09 -0.55 8.43 8.66 3mj1A1 GLY 491 HA2 -0.11 -0.04 0.79 -0.51 4.01 4.14 3mj1A1 GLY 491 HA3 -0.05 0.06 0.31 -0.51 4.01 3.82 3mj1A1 GLU 492 H -0.01 0.16 0.15 -0.55 8.60 8.36 3mj1A1 GLU 492 HA 0.08 0.06 0.53 -0.75 4.29 4.21 3mj1A1 GLU 492 HB2 0.02 0.04 0.13 -0.04 2.09 2.24 3mj1A1 GLU 492 HB3 0.04 0.04 0.05 -0.04 1.99 2.07 3mj1A1 GLU 492 HG2 0.01 -0.00 0.05 -0.04 2.34 2.36 3mj1A1 GLU 492 HG3 0.01 0.01 0.10 -0.04 2.34 2.43 3mj1A1 ASN 493 H 0.08 0.15 0.19 -0.55 8.53 8.40 3mj1A1 ASN 493 HA 0.04 0.04 0.32 -0.75 4.76 4.41 3mj1A1 ASN 493 HB2 0.02 0.12 0.13 -0.04 2.88 3.12 3mj1A1 ASN 493 HB3 0.03 0.02 0.16 -0.04 2.79 2.95 3mj1A1 ASN 493 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 3mj1A1 ASN 493 HD22 0.04 0.03 0.06 -0.04 7.74 7.82 3mj1A1 GLN 494 H 0.03 0.20 -0.28 -0.55 8.47 7.88 3mj1A1 GLN 494 HA -0.11 0.07 0.15 -0.75 4.36 3.71 3mj1A1 GLN 494 HB2 0.04 0.20 -0.11 -0.04 2.15 2.24 3mj1A1 GLN 494 HB3 0.05 -0.02 0.11 -0.04 2.02 2.11 3mj1A1 GLN 494 HG2 0.04 0.03 -0.05 -0.04 2.40 2.38 3mj1A1 GLN 494 HG3 0.06 -0.07 -0.24 -0.04 2.39 2.10 3mj1A1 GLN 494 HE21 0.21 -0.04 -0.04 -0.04 6.97 7.06 3mj1A1 GLN 494 HE22 0.11 0.03 -0.07 -0.04 7.69 7.71 3mj1A1 VAL 495 H -0.00 0.28 -0.66 -0.55 8.24 7.31 3mj1A1 VAL 495 HA -0.01 0.06 0.44 -0.75 4.13 3.86 3mj1A1 VAL 495 HB 0.00 0.09 0.03 -0.04 2.12 2.19 3mj1A1 VAL 495 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.79 3mj1A1 VAL 495 HG23 0.00 0.03 -0.06 -0.04 0.95 0.88 3mj1A1 ILE 496 H -0.01 0.14 0.21 -0.55 8.25 8.04 3mj1A1 ILE 496 HA -0.04 0.32 0.98 -0.75 4.18 4.69 3mj1A1 ILE 496 HB 0.00 -0.05 0.14 -0.04 1.89 1.95 3mj1A1 ILE 496 HG12 -0.03 0.04 0.06 -0.04 1.49 1.52 3mj1A1 ILE 496 HG13 -0.04 -0.06 0.02 -0.04 1.21 1.09 3mj1A1 ILE 496 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.74 3mj1A1 ILE 496 HD13 -0.08 0.01 -0.28 -0.04 0.88 0.49 3mj1A1 LYS 497 H -0.02 0.66 0.26 -0.55 8.42 8.77 3mj1A1 LYS 497 HA 0.02 0.29 0.78 -0.75 4.32 4.65 3mj1A1 LYS 497 HB2 -0.00 -0.07 -0.18 -0.04 1.87 1.58 3mj1A1 LYS 497 HB3 0.04 -0.05 -0.48 -0.04 1.79 1.26 3mj1A1 LYS 497 HG2 0.01 0.11 -0.16 -0.04 1.46 1.38 3mj1A1 LYS 497 HG3 -0.01 -0.09 -0.54 -0.04 1.46 0.78 3mj1A1 LYS 497 HD2 0.00 -0.12 -0.27 -0.04 1.69 1.26 3mj1A1 LYS 497 HD3 0.02 0.12 -0.40 -0.04 1.68 1.38 3mj1A1 LYS 497 HE2 0.00 0.10 -0.03 -0.04 2.99 3.02 3mj1A1 LYS 497 HE3 -0.00 -0.15 -0.12 -0.04 2.99 2.67 3mj1A1 VAL 498 H 0.04 0.67 0.31 -0.55 8.24 8.71 3mj1A1 VAL 498 HA 0.07 0.08 0.74 -0.75 4.13 4.26 3mj1A1 VAL 498 HB 0.07 -0.01 0.16 -0.04 2.12 2.30 3mj1A1 VAL 498 HG13 0.23 0.00 -0.07 -0.04 0.97 1.10 3mj1A1 VAL 498 HG23 -0.01 0.02 0.07 -0.04 0.95 0.99 3mj1A1 SER 499 H 0.14 0.61 0.42 -0.55 8.46 9.08 3mj1A1 SER 499 HA 0.04 0.12 0.91 -0.75 4.49 4.80 3mj1A1 SER 499 HB2 -0.06 -0.05 -0.20 -0.04 3.95 3.61 3mj1A1 SER 499 HB3 -0.06 0.14 -0.09 -0.04 3.93 3.88 3mj1A1 ASP 500 H -0.40 0.16 0.11 -0.55 8.40 7.72 3mj1A1 ASP 500 HA -0.34 0.02 0.29 -0.75 4.63 3.84 3mj1A1 ASP 500 HB2 -0.05 0.13 -0.31 -0.04 2.71 2.43 3mj1A1 ASP 500 HB3 -0.12 0.02 0.19 -0.04 2.70 2.75 3mj1A1 PHE 501 H -0.61 0.06 -0.48 -0.55 8.34 6.76 3mj1A1 PHE 501 HA -0.71 0.18 0.45 -0.75 4.62 3.78 3mj1A1 PHE 501 HB2 -0.12 0.02 -0.08 -0.04 3.15 2.94 3mj1A1 PHE 501 HB3 -0.13 -0.03 -0.12 -0.04 3.06 2.75 3mj1A1 PHE 501 HD2 0.00 -0.01 -0.20 -0.04 7.28 7.03 3mj1A1 PHE 501 HE2 0.03 0.09 0.05 -0.04 7.38 7.51 3mj1A1 PHE 501 HZ 0.05 0.18 0.02 -0.04 7.32 7.53 3mj1A1 PRO 521 HA 0.27 -0.05 0.15 -0.51 4.44 4.30 3mj1A1 PRO 521 HB2 0.25 -0.04 0.10 -0.04 2.28 2.55 3mj1A1 PRO 521 HB3 0.09 0.02 0.05 -0.04 2.02 2.14 3mj1A1 PRO 521 HG2 0.17 0.03 0.02 -0.04 2.03 2.21 3mj1A1 PRO 521 HG3 0.09 0.04 0.06 -0.04 2.03 2.18 3mj1A1 PRO 521 HD2 0.13 0.01 -0.07 -0.04 3.68 3.70 3mj1A1 PRO 521 HD3 0.09 0.02 0.01 -0.04 3.65 3.73 3mj1A1 VAL 522 H 0.11 0.17 0.10 -0.55 8.24 8.07 3mj1A1 VAL 522 HA 0.10 0.08 0.30 -0.75 4.13 3.86 3mj1A1 VAL 522 HB -0.05 -0.00 0.14 -0.04 2.12 2.17 3mj1A1 VAL 522 HG13 -0.12 -0.01 -0.01 -0.04 0.97 0.79 3mj1A1 VAL 522 HG23 -0.32 0.03 0.01 -0.04 0.95 0.63 3mj1A1 LYS 523 H 0.15 0.06 -0.30 -0.55 8.42 7.78 3mj1A1 LYS 523 HA -0.24 0.11 0.23 -0.75 4.32 3.66 3mj1A1 LYS 523 HB2 -0.57 -0.06 -0.04 -0.04 1.87 1.16 3mj1A1 LYS 523 HB3 -0.58 0.02 -0.02 -0.04 1.79 1.17 3mj1A1 LYS 523 HG2 -0.13 0.04 -0.08 -0.04 1.46 1.25 3mj1A1 LYS 523 HG3 -0.06 -0.16 -0.03 -0.04 1.46 1.16 3mj1A1 LYS 523 HD2 -0.00 -0.14 -0.05 -0.04 1.69 1.45 3mj1A1 LYS 523 HD3 -0.13 0.25 -0.08 -0.04 1.68 1.69 3mj1A1 LYS 523 HE2 -0.02 0.09 0.01 -0.04 2.99 3.03 3mj1A1 LYS 523 HE3 0.01 -0.15 -0.02 -0.04 2.99 2.79 3mj1A1 TRP 524 H 0.50 0.27 -0.52 -0.55 7.97 7.68 3mj1A1 TRP 524 HA 0.33 0.18 0.83 -0.75 4.62 5.20 3mj1A1 TRP 524 HB2 0.17 0.06 -0.04 -0.04 3.23 3.37 3mj1A1 TRP 524 HB3 0.23 0.01 0.11 -0.04 3.23 3.53 3mj1A1 TRP 524 HD1 0.20 0.11 0.10 -0.04 7.22 7.60 3mj1A1 TRP 524 HE1 0.16 -0.12 -0.05 -0.04 10.20 10.14 3mj1A1 TRP 524 HE3 0.11 0.03 -0.18 -0.04 7.59 7.50 3mj1A1 TRP 524 HZ2 0.13 -0.02 -0.01 -0.04 7.44 7.49 3mj1A1 TRP 524 HZ3 0.08 -0.02 -0.07 -0.04 7.13 7.08 3mj1A1 TRP 524 HH2 0.09 0.04 -0.04 -0.04 7.19 7.24 3mj1A1 ALA 525 H 0.24 0.37 -0.16 -0.55 8.40 8.30 3mj1A1 ALA 525 HA 0.11 0.02 0.59 -0.75 4.34 4.31 3mj1A1 ALA 525 HB3 0.12 -0.00 0.03 -0.04 1.41 1.53 3mj1A1 SER 526 H -0.30 0.04 0.21 -0.55 8.46 7.86 3mj1A1 SER 526 HA -2.38 0.28 0.58 -0.75 4.49 2.21 3mj1A1 SER 526 HB2 -0.50 0.14 0.17 -0.04 3.95 3.72 3mj1A1 SER 526 HB3 -0.23 0.10 0.24 -0.04 3.93 4.00 3mj1A1 PRO 527 HA -2.15 0.09 0.39 -0.51 4.44 2.26 3mj1A1 PRO 527 HB2 -0.36 0.02 0.07 -0.04 2.28 1.97 3mj1A1 PRO 527 HB3 -0.35 0.06 0.06 -0.04 2.02 1.74 3mj1A1 PRO 527 HG2 -0.23 0.13 0.11 -0.04 2.03 2.00 3mj1A1 PRO 527 HG3 -0.38 0.10 0.03 -0.04 2.03 1.73 3mj1A1 PRO 527 HD2 -0.78 0.15 0.22 -0.04 3.68 3.23 3mj1A1 PRO 527 HD3 -2.38 0.22 0.20 -0.04 3.65 1.65 3mj1A1 GLU 528 H -0.43 0.20 -0.15 -0.55 8.60 7.67 3mj1A1 GLU 528 HA -0.12 0.12 0.46 -0.75 4.29 4.00 3mj1A1 GLU 528 HB2 -0.03 0.00 0.11 -0.04 2.09 2.13 3mj1A1 GLU 528 HB3 -0.11 0.07 0.10 -0.04 1.99 2.01 3mj1A1 GLU 528 HG2 -0.20 0.10 -0.15 -0.04 2.34 2.05 3mj1A1 GLU 528 HG3 -0.09 0.01 0.00 -0.04 2.34 2.22 3mj1A1 VAL 529 H -0.50 0.23 -0.37 -0.55 8.24 7.05 3mj1A1 VAL 529 HA -0.44 -0.08 0.60 -0.75 4.13 3.45 3mj1A1 VAL 529 HB -0.35 0.08 0.15 -0.04 2.12 1.96 3mj1A1 VAL 529 HG13 -0.29 0.03 -0.16 -0.04 0.97 0.50 3mj1A1 VAL 529 HG23 -0.60 -0.00 -0.14 -0.04 0.95 0.17 3mj1A1 PHE 530 H -0.56 0.55 -0.02 -0.55 8.34 7.75 3mj1A1 PHE 530 HA -0.14 0.06 0.27 -0.75 4.62 4.06 3mj1A1 PHE 530 HB2 -0.14 -0.04 0.09 -0.04 3.15 3.01 3mj1A1 PHE 530 HB3 -0.15 -0.03 0.04 -0.04 3.06 2.88 3mj1A1 PHE 530 HD2 -0.25 0.05 -0.33 -0.04 7.28 6.72 3mj1A1 PHE 530 HE2 -0.28 0.04 -0.08 -0.04 7.38 7.03 3mj1A1 PHE 530 HZ -0.20 0.01 0.00 -0.04 7.32 7.09 3mj1A1 SER 531 H -0.51 0.17 -0.50 -0.55 8.46 7.07 3mj1A1 SER 531 HA -0.28 0.15 0.82 -0.75 4.49 4.42 3mj1A1 SER 531 HB2 -0.77 0.07 0.11 -0.04 3.95 3.32 3mj1A1 SER 531 HB3 -1.56 -0.05 -0.01 -0.04 3.93 2.27 3mj1A1 PHE 532 H -0.23 0.15 -0.11 -0.55 8.34 7.59 3mj1A1 PHE 532 HA -0.04 0.20 0.89 -0.75 4.62 4.91 3mj1A1 PHE 532 HB2 -0.11 0.06 0.08 -0.04 3.15 3.14 3mj1A1 PHE 532 HB3 -0.06 -0.03 0.11 -0.04 3.06 3.05 3mj1A1 PHE 532 HD2 -0.08 0.01 -0.01 -0.04 7.28 7.16 3mj1A1 PHE 532 HE2 -0.05 -0.01 -0.04 -0.04 7.38 7.24 3mj1A1 PHE 532 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.20 3mj1A1 SER 533 H -0.11 0.46 0.18 -0.55 8.46 8.45 3mj1A1 SER 533 HA -0.23 0.02 0.39 -0.75 4.49 3.92 3mj1A1 SER 533 HB2 0.09 0.16 0.10 -0.04 3.95 4.25 3mj1A1 SER 533 HB3 0.21 -0.07 0.20 -0.04 3.93 4.22 3mj1A1 ARG 534 H -0.16 0.39 -0.13 -0.55 8.46 8.01 3mj1A1 ARG 534 HA 0.01 0.16 0.61 -0.75 4.34 4.36 3mj1A1 ARG 534 HB2 0.01 0.08 -0.03 -0.04 1.90 1.92 3mj1A1 ARG 534 HB3 -0.08 -0.15 0.03 -0.04 1.80 1.56 3mj1A1 ARG 534 HG2 -0.02 -0.05 -0.12 -0.04 1.67 1.43 3mj1A1 ARG 534 HG3 -0.01 0.06 -0.02 -0.04 1.67 1.67 3mj1A1 ARG 534 HD2 -0.04 -0.07 0.00 -0.04 3.22 3.07 3mj1A1 ARG 534 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 3mj1A1 TYR 535 H 0.20 0.32 0.12 -0.55 8.29 8.38 3mj1A1 TYR 535 HA 0.03 0.03 0.66 -0.75 4.56 4.52 3mj1A1 TYR 535 HB2 0.04 0.07 0.07 -0.04 3.06 3.19 3mj1A1 TYR 535 HB3 0.06 -0.07 0.02 -0.04 2.98 2.95 3mj1A1 TYR 535 HD2 0.05 0.04 -0.00 -0.04 7.15 7.20 3mj1A1 TYR 535 HE2 0.05 0.09 0.01 -0.04 6.85 6.96 3mj1A1 SER 536 H 0.18 0.23 0.30 -0.55 8.46 8.62 3mj1A1 SER 536 HA 0.10 0.22 0.41 -0.75 4.49 4.47 3mj1A1 SER 536 HB2 0.05 0.00 0.19 -0.04 3.95 4.16 3mj1A1 SER 536 HB3 0.05 0.28 -0.08 -0.04 3.93 4.14 3mj1A1 SER 537 H 0.09 0.30 0.16 -0.55 8.46 8.45 3mj1A1 SER 537 HA 0.21 0.08 0.64 -0.75 4.49 4.66 3mj1A1 SER 537 HB2 0.08 0.04 0.16 -0.04 3.95 4.18 3mj1A1 SER 537 HB3 0.20 -0.02 0.13 -0.04 3.93 4.20 3mj1A1 LYS 538 H 0.06 0.09 -0.21 -0.55 8.42 7.81 3mj1A1 LYS 538 HA -0.04 0.18 0.52 -0.75 4.32 4.22 3mj1A1 LYS 538 HB2 0.03 -0.07 0.02 -0.04 1.87 1.81 3mj1A1 LYS 538 HB3 0.02 0.15 0.09 -0.04 1.79 2.01 3mj1A1 LYS 538 HG2 -0.00 -0.16 -0.01 -0.04 1.46 1.25 3mj1A1 LYS 538 HG3 -0.01 0.11 -0.08 -0.04 1.46 1.44 3mj1A1 LYS 538 HD2 -0.08 0.18 -0.12 -0.04 1.69 1.64 3mj1A1 LYS 538 HD3 -0.10 -0.16 -0.18 -0.04 1.68 1.21 3mj1A1 LYS 538 HE2 -0.09 -0.12 -0.33 -0.04 2.99 2.40 3mj1A1 LYS 538 HE3 -0.04 -0.15 -0.06 -0.04 2.99 2.70 3mj1A1 SER 539 H 0.10 0.08 -0.17 -0.55 8.46 7.92 3mj1A1 SER 539 HA 0.13 0.17 0.75 -0.75 4.49 4.78 3mj1A1 SER 539 HB2 0.02 -0.01 0.13 -0.04 3.95 4.05 3mj1A1 SER 539 HB3 -0.02 0.13 0.17 -0.04 3.93 4.17 3mj1A1 ASP 540 H 0.23 0.32 -0.09 -0.55 8.40 8.31 3mj1A1 ASP 540 HA 0.33 0.01 0.56 -0.75 4.63 4.78 3mj1A1 ASP 540 HB2 0.40 0.18 0.28 -0.04 2.71 3.53 3mj1A1 ASP 540 HB3 0.52 0.02 0.03 -0.04 2.70 3.24 3mj1A1 VAL 541 H 0.09 0.28 -0.23 -0.55 8.24 7.83 3mj1A1 VAL 541 HA -0.22 -0.04 0.45 -0.75 4.13 3.57 3mj1A1 VAL 541 HB -0.10 0.14 0.22 -0.04 2.12 2.35 3mj1A1 VAL 541 HG13 -0.19 0.06 -0.06 -0.04 0.97 0.73 3mj1A1 VAL 541 HG23 -0.90 0.08 0.05 -0.04 0.95 0.15 3mj1A1 TRP 542 H 0.35 0.32 -0.12 -0.55 7.97 7.97 3mj1A1 TRP 542 HA 0.27 0.28 0.44 -0.75 4.62 4.86 3mj1A1 TRP 542 HB2 0.13 0.08 0.21 -0.04 3.23 3.61 3mj1A1 TRP 542 HB3 0.16 0.03 0.21 -0.04 3.23 3.58 3mj1A1 TRP 542 HD1 0.23 0.14 -0.65 -0.04 7.22 6.90 3mj1A1 TRP 542 HE1 -0.04 0.03 -0.31 -0.04 10.20 9.84 3mj1A1 TRP 542 HE3 0.13 0.13 0.00 -0.04 7.59 7.81 3mj1A1 TRP 542 HZ2 -0.14 -0.01 -0.03 -0.04 7.44 7.21 3mj1A1 TRP 542 HZ3 0.09 0.12 -0.45 -0.04 7.13 6.85 3mj1A1 TRP 542 HH2 0.00 0.05 -0.02 -0.04 7.19 7.18 3mj1A1 SER 543 H 0.54 0.35 -0.14 -0.55 8.46 8.67 3mj1A1 SER 543 HA 0.65 0.09 0.45 -0.75 4.49 4.93 3mj1A1 SER 543 HB2 0.38 -0.03 0.19 -0.04 3.95 4.46 3mj1A1 SER 543 HB3 0.41 0.22 0.14 -0.04 3.93 4.66 3mj1A1 PHE 544 H 0.50 0.59 -0.19 -0.55 8.34 8.69 3mj1A1 PHE 544 HA 0.24 -0.09 0.38 -0.75 4.62 4.39 3mj1A1 PHE 544 HB2 0.46 -0.05 0.07 -0.04 3.15 3.58 3mj1A1 PHE 544 HB3 0.23 0.20 0.15 -0.04 3.06 3.60 3mj1A1 PHE 544 HD2 0.09 0.04 -0.11 -0.04 7.28 7.26 3mj1A1 PHE 544 HE2 0.07 0.01 -0.05 -0.04 7.38 7.36 3mj1A1 PHE 544 HZ 0.10 0.05 -0.07 -0.04 7.32 7.36 3mj1A1 GLY 545 H 0.18 0.62 -0.19 -0.55 8.43 8.50 3mj1A1 GLY 545 HA2 -0.35 -0.05 0.52 -0.51 4.01 3.62 3mj1A1 GLY 545 HA3 -0.44 0.17 0.32 -0.51 4.01 3.55 3mj1A1 VAL 546 H 0.44 0.53 -0.07 -0.55 8.24 8.59 3mj1A1 VAL 546 HA 0.38 0.01 0.51 -0.75 4.13 4.27 3mj1A1 VAL 546 HB 0.36 0.12 0.19 -0.04 2.12 2.75 3mj1A1 VAL 546 HG13 -0.47 -0.01 -0.01 -0.04 0.97 0.44 3mj1A1 VAL 546 HG23 0.03 0.07 0.04 -0.04 0.95 1.05 3mj1A1 LEU 547 H 0.33 0.71 -0.05 -0.55 8.37 8.81 3mj1A1 LEU 547 HA 0.34 -0.10 0.46 -0.75 4.35 4.29 3mj1A1 LEU 547 HB2 0.26 0.02 -0.07 -0.04 1.64 1.81 3mj1A1 LEU 547 HB3 0.06 0.17 0.07 -0.04 1.64 1.90 3mj1A1 LEU 547 HG 0.12 -0.13 -0.08 -0.04 1.64 1.51 3mj1A1 LEU 547 HD13 0.12 -0.03 -0.30 -0.04 0.93 0.68 3mj1A1 LEU 547 HD23 0.02 0.01 -0.30 -0.04 0.89 0.59 3mj1A1 MET 548 H -0.17 0.73 -0.16 -0.55 8.47 8.32 3mj1A1 MET 548 HA -0.05 -0.04 0.46 -0.75 4.52 4.14 3mj1A1 MET 548 HB2 -0.18 0.24 0.20 -0.04 2.15 2.38 3mj1A1 MET 548 HB3 -0.01 -0.09 -0.03 -0.04 2.03 1.87 3mj1A1 MET 548 HG2 -0.29 -0.10 0.04 -0.04 2.63 2.24 3mj1A1 MET 548 HG3 -1.20 0.21 0.06 -0.04 2.56 1.58 3mj1A1 MET 548 HE3 -0.02 -0.02 -0.02 -0.04 2.10 1.99 3mj1A1 TRP 549 H 0.38 0.50 -0.30 -0.55 7.97 8.00 3mj1A1 TRP 549 HA 0.15 -0.03 0.38 -0.75 4.62 4.37 3mj1A1 TRP 549 HB2 0.37 0.08 0.11 -0.04 3.23 3.74 3mj1A1 TRP 549 HB3 0.13 0.19 0.17 -0.04 3.23 3.68 3mj1A1 TRP 549 HD1 0.31 0.02 -0.08 -0.04 7.22 7.43 3mj1A1 TRP 549 HE1 0.04 0.49 -0.05 -0.04 10.20 10.63 3mj1A1 TRP 549 HE3 -0.01 0.10 -0.32 -0.04 7.59 7.31 3mj1A1 TRP 549 HZ2 -0.03 -0.02 -0.07 -0.04 7.44 7.28 3mj1A1 TRP 549 HZ3 -0.05 0.11 -0.71 -0.04 7.13 6.45 3mj1A1 TRP 549 HH2 -0.05 0.04 -0.25 -0.04 7.19 6.89 3mj1A1 GLU 550 H 0.43 0.60 -0.03 -0.55 8.60 9.06 3mj1A1 GLU 550 HA 0.19 0.09 0.41 -0.75 4.29 4.22 3mj1A1 GLU 550 HB2 0.25 0.10 0.20 -0.04 2.09 2.61 3mj1A1 GLU 550 HB3 0.21 -0.10 -0.01 -0.04 1.99 2.05 3mj1A1 GLU 550 HG2 0.46 0.18 0.04 -0.04 2.34 2.98 3mj1A1 GLU 550 HG3 0.49 0.22 0.02 -0.04 2.34 3.03 3mj1A1 VAL 551 H 0.05 0.70 -0.17 -0.55 8.24 8.27 3mj1A1 VAL 551 HA -0.16 -0.01 0.39 -0.75 4.13 3.60 3mj1A1 VAL 551 HB -0.12 0.12 0.17 -0.04 2.12 2.25 3mj1A1 VAL 551 HG13 -0.47 -0.00 -0.08 -0.04 0.97 0.37 3mj1A1 VAL 551 HG23 -0.06 0.01 -0.05 -0.04 0.95 0.80 3mj1A1 PHE 552 H 0.06 0.72 -0.00 -0.55 8.34 8.57 3mj1A1 PHE 552 HA -0.14 0.03 0.39 -0.75 4.62 4.14 3mj1A1 PHE 552 HB2 -0.15 0.16 0.07 -0.04 3.15 3.20 3mj1A1 PHE 552 HB3 -0.15 -0.13 -0.06 -0.04 3.06 2.67 3mj1A1 PHE 552 HD2 -0.07 0.12 -0.15 -0.04 7.28 7.14 3mj1A1 PHE 552 HE2 -0.03 0.01 0.00 -0.04 7.38 7.32 3mj1A1 PHE 552 HZ -0.01 -0.04 -0.03 -0.04 7.32 7.20 3mj1A1 SER 553 H -0.30 0.56 -0.36 -0.55 8.46 7.82 3mj1A1 SER 553 HA -0.28 0.03 0.79 -0.75 4.49 4.27 3mj1A1 SER 553 HB2 -0.64 -0.08 0.13 -0.04 3.95 3.32 3mj1A1 SER 553 HB3 -1.29 0.04 0.06 -0.04 3.93 2.70 3mj1A1 GLU 554 H -0.16 0.41 -0.44 -0.55 8.60 7.86 3mj1A1 GLU 554 HA -0.10 0.07 0.32 -0.75 4.29 3.83 3mj1A1 GLU 554 HB2 -0.01 0.11 -0.07 -0.04 2.09 2.07 3mj1A1 GLU 554 HB3 0.09 0.05 0.18 -0.04 1.99 2.27 3mj1A1 GLU 554 HG2 0.10 0.02 0.03 -0.04 2.34 2.45 3mj1A1 GLU 554 HG3 -0.02 0.04 -0.20 -0.04 2.34 2.12 3mj1A1 GLY 555 H -0.05 0.68 -0.02 -0.55 8.43 8.49 3mj1A1 GLY 555 HA2 0.07 -0.08 0.23 -0.51 4.01 3.72 3mj1A1 GLY 555 HA3 0.05 0.06 0.29 -0.51 4.01 3.90 3mj1A1 LYS 556 H -0.07 0.18 -0.41 -0.55 8.42 7.57 3mj1A1 LYS 556 HA 0.08 0.05 0.53 -0.75 4.32 4.23 3mj1A1 LYS 556 HB2 -0.28 -0.04 -0.02 -0.04 1.87 1.49 3mj1A1 LYS 556 HB3 0.20 0.01 -0.12 -0.04 1.79 1.85 3mj1A1 LYS 556 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 3mj1A1 LYS 556 HG3 -0.08 0.25 0.03 -0.04 1.46 1.62 3mj1A1 LYS 556 HD2 -0.15 -0.04 -0.00 -0.04 1.69 1.46 3mj1A1 LYS 556 HD3 0.09 -0.03 -0.00 -0.04 1.68 1.69 3mj1A1 LYS 556 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.96 3mj1A1 LYS 556 HE3 -0.07 0.05 0.04 -0.04 2.99 2.97 3mj1A1 ILE 557 H 0.17 0.10 0.11 -0.55 8.25 8.08 3mj1A1 ILE 557 HA 0.24 0.13 0.63 -0.75 4.18 4.43 3mj1A1 ILE 557 HB 0.12 -0.07 0.08 -0.04 1.89 1.98 3mj1A1 ILE 557 HG12 0.18 -0.01 -0.02 -0.04 1.49 1.60 3mj1A1 ILE 557 HG13 0.14 0.01 0.02 -0.04 1.21 1.34 3mj1A1 ILE 557 HG23 0.11 0.06 -0.18 -0.04 0.93 0.87 3mj1A1 ILE 557 HD13 0.10 -0.00 0.00 -0.04 0.88 0.93 3mj1A1 PRO 558 HA -0.92 -0.01 0.41 -0.51 4.44 3.42 3mj1A1 PRO 558 HB2 -0.79 0.09 -0.05 -0.04 2.28 1.49 3mj1A1 PRO 558 HB3 -0.95 0.02 0.06 -0.04 2.02 1.11 3mj1A1 PRO 558 HG2 -0.83 -0.01 0.00 -0.04 2.03 1.15 3mj1A1 PRO 558 HG3 -0.63 0.03 0.00 -0.04 2.03 1.38 3mj1A1 PRO 558 HD2 0.09 0.03 0.18 -0.04 3.68 3.94 3mj1A1 PRO 558 HD3 0.27 0.25 0.14 -0.04 3.65 4.27 3mj1A1 TYR 559 H -0.84 0.07 0.12 -0.55 8.29 7.08 3mj1A1 TYR 559 HA -0.12 -0.05 0.32 -0.75 4.56 3.95 3mj1A1 TYR 559 HB2 -0.20 0.15 0.10 -0.04 3.06 3.06 3mj1A1 TYR 559 HB3 -0.17 -0.03 0.11 -0.04 2.98 2.85 3mj1A1 TYR 559 HD2 -0.21 0.03 -0.20 -0.04 7.15 6.72 3mj1A1 TYR 559 HE2 -0.28 0.17 -0.05 -0.04 6.85 6.66 3mj1A1 GLU 560 H 0.01 0.05 -0.20 -0.55 8.60 7.91 3mj1A1 GLU 560 HA 0.04 0.20 0.12 -0.75 4.29 3.90 3mj1A1 GLU 560 HB2 0.08 0.24 -0.00 -0.04 2.09 2.37 3mj1A1 GLU 560 HB3 0.07 -0.07 0.08 -0.04 1.99 2.03 3mj1A1 GLU 560 HG2 0.05 -0.02 0.06 -0.04 2.34 2.38 3mj1A1 GLU 560 HG3 0.06 0.01 -0.01 -0.04 2.34 2.36 3mj1A1 ARG 562 HA -0.04 -0.14 0.22 -0.75 4.34 3.62 3mj1A1 ARG 562 HB2 -0.06 0.10 0.07 -0.04 1.90 1.97 3mj1A1 ARG 562 HB3 -0.11 -0.13 -0.04 -0.04 1.80 1.48 3mj1A1 ARG 562 HG2 -0.07 -0.06 -0.07 -0.04 1.67 1.42 3mj1A1 ARG 562 HG3 -0.05 0.01 -0.23 -0.04 1.67 1.36 3mj1A1 ARG 562 HD2 -0.14 -0.01 -0.09 -0.04 3.22 2.93 3mj1A1 ARG 562 HD3 -0.17 -0.03 -0.14 -0.04 3.22 2.84 3mj1A1 SER 563 H -0.07 0.02 0.13 -0.55 8.46 7.99 3mj1A1 SER 563 HA -0.04 0.18 0.53 -0.75 4.49 4.41 3mj1A1 SER 563 HB2 -0.05 -0.04 0.18 -0.04 3.95 3.99 3mj1A1 SER 563 HB3 -0.05 0.12 0.15 -0.04 3.93 4.11 3mj1A1 ASN 564 H -0.06 0.19 0.20 -0.55 8.53 8.31 3mj1A1 ASN 564 HA -0.14 0.12 0.47 -0.75 4.76 4.45 3mj1A1 ASN 564 HB2 -0.07 -0.03 0.17 -0.04 2.88 2.91 3mj1A1 ASN 564 HB3 -0.11 0.06 0.06 -0.04 2.79 2.76 3mj1A1 ASN 564 HD21 0.01 0.04 0.07 -0.04 7.03 7.11 3mj1A1 ASN 564 HD22 -0.02 0.04 0.06 -0.04 7.74 7.78 3mj1A1 SER 565 H -0.11 0.09 -0.07 -0.55 8.46 7.83 3mj1A1 SER 565 HA -0.17 0.12 0.40 -0.75 4.49 4.10 3mj1A1 SER 565 HB2 -0.10 0.07 0.03 -0.04 3.95 3.91 3mj1A1 SER 565 HB3 -0.09 0.04 0.09 -0.04 3.93 3.93 3mj1A1 GLU 566 H -0.13 0.05 -0.41 -0.55 8.60 7.57 3mj1A1 GLU 566 HA -0.15 0.09 0.47 -0.75 4.29 3.95 3mj1A1 GLU 566 HB2 -0.12 0.03 0.09 -0.04 2.09 2.04 3mj1A1 GLU 566 HB3 -0.15 0.06 -0.02 -0.04 1.99 1.84 3mj1A1 GLU 566 HG2 -0.10 0.04 -0.02 -0.04 2.34 2.23 3mj1A1 GLU 566 HG3 -0.09 -0.09 -0.00 -0.04 2.34 2.12 3mj1A1 VAL 567 H -0.24 0.54 -0.13 -0.55 8.24 7.87 3mj1A1 VAL 567 HA -0.40 0.04 0.45 -0.75 4.13 3.47 3mj1A1 VAL 567 HB -0.35 -0.00 0.05 -0.04 2.12 1.77 3mj1A1 VAL 567 HG13 -0.74 -0.01 -0.21 -0.04 0.97 -0.03 3mj1A1 VAL 567 HG23 -0.32 0.04 -0.09 -0.04 0.95 0.54 3mj1A1 VAL 568 H -0.41 0.56 -0.10 -0.55 8.24 7.74 3mj1A1 VAL 568 HA -1.16 0.05 0.42 -0.75 4.13 2.69 3mj1A1 VAL 568 HB -0.36 0.07 0.16 -0.04 2.12 1.94 3mj1A1 VAL 568 HG13 -0.29 -0.01 -0.14 -0.04 0.97 0.50 3mj1A1 VAL 568 HG23 -0.87 0.02 0.02 -0.04 0.95 0.08 3mj1A1 GLU 569 H -0.23 0.39 -0.26 -0.55 8.60 7.95 3mj1A1 GLU 569 HA -0.09 0.04 0.35 -0.75 4.29 3.83 3mj1A1 GLU 569 HB2 -0.08 -0.04 0.06 -0.04 2.09 1.99 3mj1A1 GLU 569 HB3 -0.13 0.17 0.16 -0.04 1.99 2.15 3mj1A1 GLU 569 HG2 -0.12 0.06 -0.05 -0.04 2.34 2.19 3mj1A1 GLU 569 HG3 -0.08 -0.01 -0.22 -0.04 2.34 1.99 3mj1A1 ASP 570 H -0.19 0.52 -0.19 -0.55 8.40 8.00 3mj1A1 ASP 570 HA -0.09 -0.01 0.51 -0.75 4.63 4.29 3mj1A1 ASP 570 HB2 -0.23 0.09 0.20 -0.04 2.71 2.73 3mj1A1 ASP 570 HB3 -0.08 -0.05 -0.06 -0.04 2.70 2.47 3mj1A1 ILE 571 H -0.12 0.66 -0.02 -0.55 8.25 8.22 3mj1A1 ILE 571 HA 0.15 0.19 0.41 -0.75 4.18 4.18 3mj1A1 ILE 571 HB 0.06 0.06 0.14 -0.04 1.89 2.11 3mj1A1 ILE 571 HG12 -0.23 0.08 0.07 -0.04 1.49 1.37 3mj1A1 ILE 571 HG13 0.08 0.02 -0.02 -0.04 1.21 1.26 3mj1A1 ILE 571 HG23 0.20 -0.00 -0.10 -0.04 0.93 0.99 3mj1A1 ILE 571 HD13 0.19 0.01 -0.02 -0.04 0.88 1.02 3mj1A1 SER 572 H 0.03 0.62 -0.08 -0.55 8.46 8.49 3mj1A1 SER 572 HA 0.09 -0.02 0.38 -0.75 4.49 4.18 3mj1A1 SER 572 HB2 0.00 0.05 0.09 -0.04 3.95 4.06 3mj1A1 SER 572 HB3 0.03 -0.08 0.01 -0.04 3.93 3.86 3mj1A1 THR 573 H 0.04 0.30 -0.60 -0.55 8.28 7.48 3mj1A1 THR 573 HA 0.04 0.13 0.75 -0.75 4.39 4.55 3mj1A1 THR 573 HB 0.03 -0.09 0.15 -0.04 4.32 4.37 3mj1A1 THR 573 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 3mj1A1 GLY 574 H 0.10 0.41 -0.10 -0.55 8.43 8.28 3mj1A1 GLY 574 HA2 0.08 0.02 0.27 -0.51 4.01 3.88 3mj1A1 GLY 574 HA3 0.06 0.10 0.80 -0.51 4.01 4.46 3mj1A1 PHE 575 H 0.18 0.34 0.03 -0.55 8.34 8.34 3mj1A1 PHE 575 HA -0.06 -0.01 0.44 -0.75 4.62 4.25 3mj1A1 PHE 575 HB2 -0.03 -0.02 0.06 -0.04 3.15 3.13 3mj1A1 PHE 575 HB3 -0.04 -0.03 -0.11 -0.04 3.06 2.84 3mj1A1 PHE 575 HD2 -0.01 -0.01 -0.20 -0.04 7.28 7.02 3mj1A1 PHE 575 HE2 0.06 -0.06 -0.11 -0.04 7.38 7.22 3mj1A1 PHE 575 HZ 0.05 -0.08 -0.06 -0.04 7.32 7.19 3mj1A1 ARG 576 H -0.99 0.17 0.18 -0.55 8.46 7.27 3mj1A1 ARG 576 HA -0.50 0.14 0.74 -0.75 4.34 3.97 3mj1A1 ARG 576 HB2 -0.29 -0.05 -0.01 -0.04 1.90 1.51 3mj1A1 ARG 576 HB3 -0.22 0.02 -0.00 -0.04 1.80 1.55 3mj1A1 ARG 576 HG2 -0.11 0.17 -0.47 -0.04 1.67 1.22 3mj1A1 ARG 576 HG3 -0.03 -0.04 -0.07 -0.04 1.67 1.49 3mj1A1 ARG 576 HD2 -0.19 -0.09 0.02 -0.04 3.22 2.92 3mj1A1 ARG 576 HD3 -0.22 0.10 0.08 -0.04 3.22 3.14 3mj1A1 LEU 577 H -1.02 0.15 0.07 -0.55 8.37 7.02 3mj1A1 LEU 577 HA -0.57 -0.06 0.43 -0.75 4.35 3.39 3mj1A1 LEU 577 HB2 -1.05 0.01 0.08 -0.04 1.64 0.64 3mj1A1 LEU 577 HB3 -1.24 0.10 -0.00 -0.04 1.64 0.45 3mj1A1 LEU 577 HG -1.41 0.01 0.05 -0.04 1.64 0.25 3mj1A1 LEU 577 HD13 -1.55 0.02 0.01 -0.04 0.93 -0.62 3mj1A1 LEU 577 HD23 -1.83 -0.01 0.06 -0.04 0.89 -0.93 3mj1A1 TYR 578 H 0.10 0.01 0.17 -0.55 8.29 8.01 3mj1A1 TYR 578 HA 0.10 0.10 0.47 -0.75 4.56 4.48 3mj1A1 TYR 578 HB2 0.10 -0.04 0.07 -0.04 3.06 3.15 3mj1A1 TYR 578 HB3 0.01 0.03 0.06 -0.04 2.98 3.04 3mj1A1 TYR 578 HD2 0.05 -0.04 0.06 -0.04 7.15 7.18 3mj1A1 TYR 578 HE2 0.15 -0.02 0.01 -0.04 6.85 6.94 3mj1A1 LYS 579 H -0.20 0.06 0.10 -0.55 8.42 7.83 3mj1A1 LYS 579 HA -0.32 0.12 0.39 -0.75 4.32 3.75 3mj1A1 LYS 579 HB2 -1.73 -0.03 0.07 -0.04 1.87 0.14 3mj1A1 LYS 579 HB3 -0.41 -0.05 0.06 -0.04 1.79 1.35 3mj1A1 LYS 579 HG2 -0.26 0.31 -0.18 -0.04 1.46 1.29 3mj1A1 LYS 579 HG3 -0.43 -0.10 -0.05 -0.04 1.46 0.85 3mj1A1 LYS 579 HD2 -0.13 0.02 -0.33 -0.04 1.69 1.22 3mj1A1 LYS 579 HD3 -0.26 -0.10 -0.08 -0.04 1.68 1.20 3mj1A1 LYS 579 HE2 -0.09 -0.14 -0.06 -0.04 2.99 2.66 3mj1A1 LYS 579 HE3 -0.16 -0.09 -0.10 -0.04 2.99 2.61 3mj1A1 PRO 580 HA -0.15 0.09 0.61 -0.51 4.44 4.48 3mj1A1 PRO 580 HB2 -0.14 -0.10 -0.20 -0.04 2.28 1.81 3mj1A1 PRO 580 HB3 -0.37 0.07 -0.10 -0.04 2.02 1.58 3mj1A1 PRO 580 HG2 -0.33 0.00 -0.01 -0.04 2.03 1.65 3mj1A1 PRO 580 HG3 -1.05 0.11 0.01 -0.04 2.03 1.06 3mj1A1 PRO 580 HD2 -0.09 -0.00 0.14 -0.04 3.68 3.69 3mj1A1 PRO 580 HD3 0.18 0.27 0.20 -0.04 3.65 4.26 3mj1A1 ARG 581 H -0.09 0.16 0.14 -0.55 8.46 8.12 3mj1A1 ARG 581 HA -0.06 0.09 0.27 -0.75 4.34 3.88 3mj1A1 ARG 581 HB2 -0.04 0.02 0.14 -0.04 1.90 1.98 3mj1A1 ARG 581 HB3 -0.04 -0.01 0.14 -0.04 1.80 1.85 3mj1A1 ARG 581 HG2 -0.02 0.00 -0.20 -0.04 1.67 1.42 3mj1A1 ARG 581 HG3 -0.03 -0.01 0.04 -0.04 1.67 1.63 3mj1A1 ARG 581 HD2 -0.02 0.02 -0.00 -0.04 3.22 3.18 3mj1A1 ARG 581 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 3mj1A1 LEU 582 H -0.01 0.14 -0.20 -0.55 8.37 7.75 3mj1A1 LEU 582 HA 0.04 0.07 0.38 -0.75 4.35 4.09 3mj1A1 LEU 582 HB2 0.12 0.25 0.09 -0.04 1.64 2.06 3mj1A1 LEU 582 HB3 0.17 -0.12 0.10 -0.04 1.64 1.74 3mj1A1 LEU 582 HG 0.02 -0.06 0.00 -0.04 1.64 1.56 3mj1A1 LEU 582 HD13 0.04 0.03 -0.02 -0.04 0.93 0.94 3mj1A1 LEU 582 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 3mj1A1 ALA 583 H -0.08 0.38 -0.46 -0.55 8.40 7.70 3mj1A1 ALA 583 HA -0.58 -0.02 0.74 -0.75 4.34 3.73 3mj1A1 ALA 583 HB3 -0.35 0.02 0.01 -0.04 1.41 1.05 3mj1A1 SER 584 H -0.20 0.06 0.17 -0.55 8.46 7.94 3mj1A1 SER 584 HA -0.04 0.22 0.54 -0.75 4.49 4.45 3mj1A1 SER 584 HB2 0.01 -0.01 0.18 -0.04 3.95 4.08 3mj1A1 SER 584 HB3 -0.01 0.13 0.15 -0.04 3.93 4.15 3mj1A1 THR 585 H 0.00 0.20 0.16 -0.55 8.28 8.09 3mj1A1 THR 585 HA 0.05 0.14 0.44 -0.75 4.39 4.27 3mj1A1 THR 585 HB 0.04 -0.04 0.10 -0.04 4.32 4.38 3mj1A1 THR 585 HG23 0.04 0.02 -0.04 -0.04 1.22 1.21 3mj1A1 HIS 586 H 0.09 0.06 -0.20 -0.55 8.41 7.82 3mj1A1 HIS 586 HA -0.03 0.13 0.37 -0.75 4.63 4.34 3mj1A1 HIS 586 HB2 -0.02 0.02 0.06 -0.04 3.26 3.29 3mj1A1 HIS 586 HB3 -0.03 -0.05 0.05 -0.04 3.20 3.13 3mj1A1 HIS 586 HD2 -0.01 -0.01 -0.12 -0.04 6.97 6.78 3mj1A1 HIS 586 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.67 3mj1A1 VAL 587 H -0.06 0.02 -0.18 -0.55 8.24 7.47 3mj1A1 VAL 587 HA -0.23 0.08 0.42 -0.75 4.13 3.65 3mj1A1 VAL 587 HB -0.36 0.01 0.12 -0.04 2.12 1.86 3mj1A1 VAL 587 HG13 -0.73 0.02 -0.11 -0.04 0.97 0.11 3mj1A1 VAL 587 HG23 -0.17 0.01 0.07 -0.04 0.95 0.81 3mj1A1 TYR 588 H -0.02 0.53 -0.31 -0.55 8.29 7.94 3mj1A1 TYR 588 HA -0.20 0.03 0.34 -0.75 4.56 3.98 3mj1A1 TYR 588 HB2 -0.10 0.07 -0.02 -0.04 3.06 2.97 3mj1A1 TYR 588 HB3 -0.08 0.08 0.03 -0.04 2.98 2.97 3mj1A1 TYR 588 HD2 -0.00 -0.01 -0.05 -0.04 7.15 7.05 3mj1A1 TYR 588 HE2 0.17 0.11 -0.15 -0.04 6.85 6.94 3mj1A1 GLN 589 H -0.12 0.36 -0.27 -0.55 8.47 7.90 3mj1A1 GLN 589 HA -0.28 0.07 0.56 -0.75 4.36 3.95 3mj1A1 GLN 589 HB2 -0.15 -0.02 0.05 -0.04 2.15 1.99 3mj1A1 GLN 589 HB3 -0.09 0.02 0.08 -0.04 2.02 1.99 3mj1A1 GLN 589 HG2 -0.05 -0.09 0.03 -0.04 2.40 2.25 3mj1A1 GLN 589 HG3 -0.24 0.40 0.23 -0.04 2.39 2.73 3mj1A1 GLN 589 HE21 -0.18 -0.03 -0.07 -0.04 6.97 6.64 3mj1A1 GLN 589 HE22 -0.80 0.04 0.01 -0.04 7.69 6.91 3mj1A1 ILE 590 H -0.30 0.41 -0.14 -0.55 8.25 7.68 3mj1A1 ILE 590 HA -0.15 0.02 0.48 -0.75 4.18 3.77 3mj1A1 ILE 590 HB -0.22 0.15 0.16 -0.04 1.89 1.94 3mj1A1 ILE 590 HG12 -0.17 -0.04 -0.01 -0.04 1.49 1.23 3mj1A1 ILE 590 HG13 -0.46 0.12 0.05 -0.04 1.21 0.88 3mj1A1 ILE 590 HG23 -0.07 -0.01 -0.12 -0.04 0.93 0.68 3mj1A1 ILE 590 HD13 -0.18 -0.02 -0.12 -0.04 0.88 0.52 3mj1A1 MET 591 H -0.36 0.55 -0.10 -0.55 8.47 8.01 3mj1A1 MET 591 HA -0.74 -0.01 0.41 -0.75 4.52 3.42 3mj1A1 MET 591 HB2 -0.59 0.15 0.15 -0.04 2.15 1.82 3mj1A1 MET 591 HB3 -1.38 0.01 -0.04 -0.04 2.03 0.58 3mj1A1 MET 591 HG2 -0.29 -0.03 0.01 -0.04 2.63 2.27 3mj1A1 MET 591 HG3 -0.25 0.16 -0.02 -0.04 2.56 2.42 3mj1A1 MET 591 HE3 -0.05 -0.02 -0.25 -0.04 2.10 1.74 3mj1A1 ASN 592 H -0.65 0.59 -0.14 -0.55 8.53 7.79 3mj1A1 ASN 592 HA -0.39 0.03 0.37 -0.75 4.76 4.01 3mj1A1 ASN 592 HB2 -0.40 0.06 0.15 -0.04 2.88 2.66 3mj1A1 ASN 592 HB3 -0.21 -0.04 -0.04 -0.04 2.79 2.47 3mj1A1 ASN 592 HD21 -1.61 -0.05 -0.05 -0.04 7.03 5.28 3mj1A1 ASN 592 HD22 -1.13 0.22 -0.04 -0.04 7.74 6.75 3mj1A1 HIS 593 H -0.23 0.45 -0.35 -0.55 8.41 7.73 3mj1A1 HIS 593 HA -0.15 0.03 0.53 -0.75 4.63 4.29 3mj1A1 HIS 593 HB2 -0.18 0.09 0.14 -0.04 3.26 3.27 3mj1A1 HIS 593 HB3 -0.19 0.06 0.10 -0.04 3.20 3.13 3mj1A1 HIS 593 HD2 -0.07 -0.01 0.17 -0.04 6.97 7.01 3mj1A1 HIS 593 HE1 -0.05 -0.08 -0.03 -0.04 7.75 7.55 3mj1A1 CYS 594 H -0.44 0.44 -0.20 -0.55 8.50 7.76 3mj1A1 CYS 594 HA -0.21 -0.00 0.52 -0.75 4.58 4.14 3mj1A1 CYS 594 HB2 -0.85 0.22 0.19 -0.04 2.97 2.49 3mj1A1 CYS 594 HB3 -0.25 0.01 0.02 -0.04 2.97 2.70 3mj1A1 TRP 595 H -0.37 0.25 -0.55 -0.55 7.97 6.75 3mj1A1 TRP 595 HA -0.99 0.15 0.77 -0.75 4.62 3.79 3mj1A1 TRP 595 HB2 -0.47 0.04 0.07 -0.04 3.23 2.83 3mj1A1 TRP 595 HB3 -1.00 -0.03 0.13 -0.04 3.23 2.28 3mj1A1 TRP 595 HD1 -1.76 0.07 -0.20 -0.04 7.22 5.29 3mj1A1 TRP 595 HE1 -0.46 -0.09 -0.15 -0.04 10.20 9.45 3mj1A1 TRP 595 HE3 -0.38 0.02 -0.09 -0.04 7.59 7.10 3mj1A1 TRP 595 HZ2 -0.15 0.06 -0.38 -0.04 7.44 6.93 3mj1A1 TRP 595 HZ3 -0.17 0.16 -0.10 -0.04 7.13 6.97 3mj1A1 TRP 595 HH2 0.06 -0.00 -0.10 -0.04 7.19 7.10 3mj1A1 LYS 596 H 0.08 0.24 -0.48 -0.55 8.42 7.70 3mj1A1 LYS 596 HA 0.15 0.02 0.53 -0.75 4.32 4.26 3mj1A1 LYS 596 HB2 0.11 0.07 -0.16 -0.04 1.87 1.84 3mj1A1 LYS 596 HB3 0.11 -0.19 -0.04 -0.04 1.79 1.63 3mj1A1 LYS 596 HG2 0.13 0.11 0.07 -0.04 1.46 1.73 3mj1A1 LYS 596 HG3 0.19 0.13 -0.04 -0.04 1.46 1.71 3mj1A1 LYS 596 HD2 0.06 -0.08 0.02 -0.04 1.69 1.65 3mj1A1 LYS 596 HD3 0.08 -0.04 0.05 -0.04 1.68 1.72 3mj1A1 LYS 596 HE2 0.01 0.20 -0.12 -0.04 2.99 3.04 3mj1A1 LYS 596 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 3mj1A1 GLU 597 H 0.16 0.11 0.14 -0.55 8.60 8.47 3mj1A1 GLU 597 HA 0.22 0.10 0.34 -0.75 4.29 4.20 3mj1A1 GLU 597 HB2 0.12 0.10 0.13 -0.04 2.09 2.41 3mj1A1 GLU 597 HB3 0.08 -0.10 0.12 -0.04 1.99 2.06 3mj1A1 GLU 597 HG2 0.03 -0.08 -0.17 -0.04 2.34 2.08 3mj1A1 GLU 597 HG3 0.02 -0.00 0.04 -0.04 2.34 2.37 3mj1A1 ARG 598 H 0.08 0.05 -0.16 -0.55 8.46 7.87 3mj1A1 ARG 598 HA 0.02 0.17 0.60 -0.75 4.34 4.39 3mj1A1 ARG 598 HB2 0.04 -0.03 0.06 -0.04 1.90 1.93 3mj1A1 ARG 598 HB3 0.02 -0.06 0.02 -0.04 1.80 1.73 3mj1A1 ARG 598 HG2 0.04 -0.02 -0.00 -0.04 1.67 1.64 3mj1A1 ARG 598 HG3 0.02 0.03 -0.00 -0.04 1.67 1.68 3mj1A1 ARG 598 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 3mj1A1 ARG 598 HD3 0.01 0.05 -0.11 -0.04 3.22 3.13 3mj1A1 PRO 599 HA 0.05 0.19 0.38 -0.51 4.44 4.55 3mj1A1 PRO 599 HB2 0.00 0.02 -0.03 -0.04 2.28 2.23 3mj1A1 PRO 599 HB3 0.01 -0.08 0.02 -0.04 2.02 1.93 3mj1A1 PRO 599 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 3mj1A1 PRO 599 HG3 -0.03 0.03 0.07 -0.04 2.03 2.07 3mj1A1 PRO 599 HD2 -0.00 0.04 0.22 -0.04 3.68 3.90 3mj1A1 PRO 599 HD3 -0.01 0.32 0.31 -0.04 3.65 4.24 3mj1A1 GLU 600 H 0.01 0.08 -0.26 -0.55 8.60 7.88 3mj1A1 GLU 600 HA -0.00 0.10 0.42 -0.75 4.29 4.06 3mj1A1 GLU 600 HB2 0.01 0.05 -0.02 -0.04 2.09 2.08 3mj1A1 GLU 600 HB3 0.00 -0.00 0.06 -0.04 1.99 2.01 3mj1A1 GLU 600 HG2 0.01 -0.06 -0.04 -0.04 2.34 2.21 3mj1A1 GLU 600 HG3 0.00 0.04 -0.02 -0.04 2.34 2.32 3mj1A1 ASP 601 H 0.03 0.32 -0.47 -0.55 8.40 7.74 3mj1A1 ASP 601 HA 0.05 0.11 0.68 -0.75 4.63 4.71 3mj1A1 ASP 601 HB2 0.07 0.08 0.02 -0.04 2.71 2.84 3mj1A1 ASP 601 HB3 0.09 0.00 0.10 -0.04 2.70 2.84 3mj1A1 ARG 602 H -0.02 0.21 -0.28 -0.55 8.46 7.82 3mj1A1 ARG 602 HA -0.28 0.34 0.71 -0.75 4.34 4.36 3mj1A1 ARG 602 HB2 -0.05 -0.04 0.13 -0.04 1.90 1.90 3mj1A1 ARG 602 HB3 -0.13 0.00 0.10 -0.04 1.80 1.74 3mj1A1 ARG 602 HG2 0.05 0.04 -0.08 -0.04 1.67 1.64 3mj1A1 ARG 602 HG3 0.08 -0.01 -0.07 -0.04 1.67 1.63 3mj1A1 ARG 602 HD2 0.12 -0.14 0.08 -0.04 3.22 3.24 3mj1A1 ARG 602 HD3 0.26 0.16 0.10 -0.04 3.22 3.70 3mj1A1 PRO 603 HA -0.18 0.05 0.60 -0.51 4.44 4.40 3mj1A1 PRO 603 HB2 -0.17 -0.04 -0.04 -0.04 2.28 1.98 3mj1A1 PRO 603 HB3 -0.21 0.03 0.05 -0.04 2.02 1.84 3mj1A1 PRO 603 HG2 -0.29 -0.03 -0.03 -0.04 2.03 1.64 3mj1A1 PRO 603 HG3 -0.37 0.03 -0.02 -0.04 2.03 1.63 3mj1A1 PRO 603 HD2 -0.47 0.16 0.01 -0.04 3.68 3.34 3mj1A1 PRO 603 HD3 -1.74 0.21 0.12 -0.04 3.65 2.20 3mj1A1 ALA 604 H -0.10 0.09 0.16 -0.55 8.40 8.01 3mj1A1 ALA 604 HA -0.18 0.15 0.58 -0.75 4.34 4.14 3mj1A1 ALA 604 HB3 -0.04 0.00 0.12 -0.04 1.41 1.46 3mj1A1 PHE 605 H -0.06 0.19 0.12 -0.55 8.34 8.04 3mj1A1 PHE 605 HA -0.15 0.11 0.37 -0.75 4.62 4.20 3mj1A1 PHE 605 HB2 -0.09 -0.00 0.06 -0.04 3.15 3.07 3mj1A1 PHE 605 HB3 -0.15 0.09 -0.07 -0.04 3.06 2.88 3mj1A1 PHE 605 HD2 -0.28 -0.02 0.02 -0.04 7.28 6.96 3mj1A1 PHE 605 HE2 -0.34 -0.00 -0.02 -0.04 7.38 6.98 3mj1A1 PHE 605 HZ 0.07 0.10 -0.37 -0.04 7.32 7.08 3mj1A1 SER 606 H 0.05 0.07 -0.20 -0.55 8.46 7.84 3mj1A1 SER 606 HA 0.03 0.12 0.44 -0.75 4.49 4.32 3mj1A1 SER 606 HB2 0.01 0.07 0.01 -0.04 3.95 4.00 3mj1A1 SER 606 HB3 0.02 0.06 0.08 -0.04 3.93 4.05 3mj1A1 ARG 607 H -0.02 0.12 -0.29 -0.55 8.46 7.72 3mj1A1 ARG 607 HA 0.00 0.09 0.45 -0.75 4.34 4.12 3mj1A1 ARG 607 HB2 -0.05 0.08 0.09 -0.04 1.90 1.98 3mj1A1 ARG 607 HB3 -0.00 0.04 0.03 -0.04 1.80 1.82 3mj1A1 ARG 607 HG2 -0.03 -0.12 0.08 -0.04 1.67 1.56 3mj1A1 ARG 607 HG3 -0.02 0.07 0.05 -0.04 1.67 1.73 3mj1A1 ARG 607 HD2 -0.00 -0.09 -0.19 -0.04 3.22 2.90 3mj1A1 ARG 607 HD3 -0.00 0.03 -0.03 -0.04 3.22 3.19 3mj1A1 LEU 608 H -0.05 0.52 -0.09 -0.55 8.37 8.20 3mj1A1 LEU 608 HA 0.00 0.03 0.39 -0.75 4.35 4.01 3mj1A1 LEU 608 HB2 -0.06 0.02 0.08 -0.04 1.64 1.64 3mj1A1 LEU 608 HB3 0.02 -0.02 -0.07 -0.04 1.64 1.53 3mj1A1 LEU 608 HG -0.15 0.01 -0.13 -0.04 1.64 1.34 3mj1A1 LEU 608 HD13 -0.28 -0.01 -0.14 -0.04 0.93 0.46 3mj1A1 LEU 608 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 3mj1A1 LEU 609 H 0.02 0.53 -0.36 -0.55 8.37 8.01 3mj1A1 LEU 609 HA 0.04 0.00 0.35 -0.75 4.35 3.99 3mj1A1 LEU 609 HB2 0.01 0.06 0.03 -0.04 1.64 1.71 3mj1A1 LEU 609 HB3 0.02 0.12 0.12 -0.04 1.64 1.86 3mj1A1 LEU 609 HG 0.03 -0.00 -0.17 -0.04 1.64 1.46 3mj1A1 LEU 609 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 3mj1A1 LEU 609 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 3mj1A1 ARG 610 H 0.03 0.37 -0.15 -0.55 8.46 8.15 3mj1A1 ARG 610 HA 0.03 0.03 0.45 -0.75 4.34 4.10 3mj1A1 ARG 610 HB2 0.02 0.13 0.19 -0.04 1.90 2.20 3mj1A1 ARG 610 HB3 0.03 -0.02 -0.03 -0.04 1.80 1.73 3mj1A1 ARG 610 HG2 0.02 -0.03 0.02 -0.04 1.67 1.63 3mj1A1 ARG 610 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 3mj1A1 ARG 610 HD2 0.02 0.04 0.12 -0.04 3.22 3.36 3mj1A1 ARG 610 HD3 0.02 -0.04 0.00 -0.04 3.22 3.16 3mj1A1 GLN 611 H 0.04 0.46 -0.20 -0.55 8.47 8.21 3mj1A1 GLN 611 HA 0.07 0.03 0.40 -0.75 4.36 4.11 3mj1A1 GLN 611 HB2 0.04 0.08 0.14 -0.04 2.15 2.36 3mj1A1 GLN 611 HB3 0.05 -0.05 -0.02 -0.04 2.02 1.96 3mj1A1 GLN 611 HG2 0.06 -0.04 -0.02 -0.04 2.40 2.37 3mj1A1 GLN 611 HG3 0.04 0.05 -0.00 -0.04 2.39 2.43 3mj1A1 GLN 611 HE21 0.08 0.02 -0.05 -0.04 6.97 6.98 3mj1A1 GLN 611 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.59 3mj1A1 LEU 612 H 0.07 0.70 -0.04 -0.55 8.37 8.56 3mj1A1 LEU 612 HA 0.10 -0.01 0.44 -0.75 4.35 4.12 3mj1A1 LEU 612 HB2 0.10 0.07 0.10 -0.04 1.64 1.86 3mj1A1 LEU 612 HB3 0.12 -0.05 -0.02 -0.04 1.64 1.65 3mj1A1 LEU 612 HG 0.12 0.12 0.02 -0.04 1.64 1.86 3mj1A1 LEU 612 HD13 0.31 -0.03 -0.19 -0.04 0.93 0.98 3mj1A1 LEU 612 HD23 0.13 -0.02 -0.04 -0.04 0.89 0.92 3mj1A1 ALA 613 H 0.06 0.56 -0.18 -0.55 8.40 8.29 3mj1A1 ALA 613 HA 0.05 0.03 0.52 -0.75 4.34 4.19 3mj1A1 ALA 613 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 3mj1A1 ALA 614 H 0.06 0.29 -0.43 -0.55 8.40 7.78 3mj1A1 ALA 614 HA 0.03 0.04 0.43 -0.75 4.34 4.08 3mj1A1 ALA 614 HB3 0.04 -0.00 0.10 -0.04 1.41 1.50 3mj1A1 ILE 615 H 0.07 0.25 -0.60 -0.55 8.25 7.42 3mj1A1 ILE 615 HA 0.01 0.09 0.37 -0.75 4.18 3.90 3mj1A1 ILE 615 HB 0.09 0.14 0.06 -0.04 1.89 2.14 3mj1A1 ILE 615 HG12 0.21 -0.09 -0.06 -0.04 1.49 1.51 3mj1A1 ILE 615 HG13 0.14 0.26 0.01 -0.04 1.21 1.58 3mj1A1 ILE 615 HG23 0.07 -0.04 0.03 -0.04 0.93 0.95 3mj1A1 ILE 615 HD13 0.15 -0.03 -0.02 -0.04 0.88 0.94