============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 3 0.840 62.348 40.837 18.118 -99.200 -91.000 TRP 28 1.040 61.729 37.999 13.477 -99.200 -91.000 TRP6 28 1.020 59.937 37.452 12.061 -99.200 -91.000 PHE 29 1.000 67.813 36.814 8.014 -99.200 -91.000 HIS 30 0.900 64.155 45.237 7.744 -99.200 -91.000 TYR 41 0.840 56.521 38.900 3.251 -99.200 -91.000 TRP 52 1.040 63.609 32.540 3.489 -99.200 -91.000 TRP6 52 1.020 64.946 33.861 4.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx8B1 PRO 337 HA -0.10 -0.11 0.22 -0.51 4.44 3.94 2dx8B1 PRO 337 HB2 -0.15 0.02 -0.02 -0.04 2.28 2.09 2dx8B1 PRO 337 HB3 -0.08 -0.01 0.02 -0.04 2.02 1.91 2dx8B1 PRO 337 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 2dx8B1 PRO 337 HG3 -0.01 0.00 0.02 -0.04 2.03 2.00 2dx8B1 PRO 337 HD2 -0.01 -0.01 0.02 -0.04 3.68 3.63 2dx8B1 PRO 337 HD3 -0.02 -0.00 0.02 -0.04 3.65 3.61 2dx8B1 VAL 338 H -0.15 0.08 0.07 -0.55 8.24 7.69 2dx8B1 VAL 338 HA -0.12 -0.01 0.26 -0.75 4.13 3.50 2dx8B1 VAL 338 HB -0.07 -0.01 0.09 -0.04 2.12 2.08 2dx8B1 VAL 338 HG13 -0.09 0.01 -0.00 -0.04 0.97 0.85 2dx8B1 VAL 338 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.75 2dx8B1 TYR 339 H -0.03 0.13 0.16 -0.55 8.29 8.00 2dx8B1 TYR 339 HA 0.02 0.25 0.63 -0.75 4.56 4.72 2dx8B1 TYR 339 HB2 -0.12 -0.02 0.25 -0.04 3.06 3.13 2dx8B1 TYR 339 HB3 0.05 -0.05 0.05 -0.04 2.98 2.99 2dx8B1 TYR 339 HD2 0.03 -0.00 0.07 -0.04 7.15 7.21 2dx8B1 TYR 339 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.83 2dx8B1 PRO 340 HA 0.01 0.15 0.33 -0.51 4.44 4.42 2dx8B1 PRO 340 HB2 -0.01 0.01 -0.12 -0.04 2.28 2.11 2dx8B1 PRO 340 HB3 -0.00 0.20 -0.07 -0.04 2.02 2.11 2dx8B1 PRO 340 HG2 -0.01 0.03 0.00 -0.04 2.03 2.02 2dx8B1 PRO 340 HG3 -0.02 0.05 -0.04 -0.04 2.03 1.98 2dx8B1 PRO 340 HD2 0.05 0.06 0.10 -0.04 3.68 3.85 2dx8B1 PRO 340 HD3 -0.04 0.26 -0.13 -0.04 3.65 3.71 2dx8B1 CYS 341 H -0.02 0.54 0.10 -0.55 8.50 8.58 2dx8B1 CYS 341 HA -0.16 0.37 0.54 -0.75 4.58 4.57 2dx8B1 CYS 341 HB2 -0.21 0.16 0.12 -0.04 2.97 2.99 2dx8B1 CYS 341 HB3 0.05 -0.14 0.25 -0.04 2.97 3.09 2dx8B1 GLY 342 H -0.87 0.49 0.30 -0.55 8.43 7.81 2dx8B1 GLY 342 HA2 -0.20 0.14 0.14 -0.51 4.01 3.57 2dx8B1 GLY 342 HA3 -0.71 -0.03 0.34 -0.51 4.01 3.10 2dx8B1 ILE 343 H -0.02 -0.19 -0.80 -0.55 8.25 6.68 2dx8B1 ILE 343 HA 0.14 0.26 0.95 -0.75 4.18 4.78 2dx8B1 ILE 343 HB 0.25 -0.16 0.04 -0.04 1.89 1.98 2dx8B1 ILE 343 HG12 0.28 0.08 -0.01 -0.04 1.49 1.79 2dx8B1 ILE 343 HG13 0.68 -0.12 -0.23 -0.04 1.21 1.50 2dx8B1 ILE 343 HG23 0.14 0.05 -0.12 -0.04 0.93 0.95 2dx8B1 ILE 343 HD13 0.26 0.00 -0.16 -0.04 0.88 0.94 2dx8B1 CYS 344 H 0.08 -0.11 0.10 -0.55 8.50 8.03 2dx8B1 CYS 344 HA 0.06 0.33 0.99 -0.75 4.58 5.21 2dx8B1 CYS 344 HB2 0.06 0.09 0.13 -0.04 2.97 3.20 2dx8B1 CYS 344 HB3 0.10 -0.02 -0.01 -0.04 2.97 2.99 2dx8B1 THR 345 H 0.02 0.51 0.15 -0.55 8.28 8.41 2dx8B1 THR 345 HA 0.00 0.05 0.25 -0.75 4.39 3.94 2dx8B1 THR 345 HB 0.03 0.70 0.18 -0.04 4.32 5.18 2dx8B1 THR 345 HG23 0.01 -0.03 0.03 -0.04 1.22 1.19 2dx8B1 ASN 346 H 0.08 -0.08 -0.41 -0.55 8.53 7.58 2dx8B1 ASN 346 HA 0.04 0.20 0.72 -0.75 4.76 4.96 2dx8B1 ASN 346 HB2 0.16 -0.06 -0.03 -0.04 2.88 2.90 2dx8B1 ASN 346 HB3 0.07 -0.00 0.06 -0.04 2.79 2.88 2dx8B1 ASN 346 HD21 0.02 0.05 -0.04 -0.04 7.03 7.02 2dx8B1 ASN 346 HD22 0.03 0.01 -0.04 -0.04 7.74 7.69 2dx8B1 GLU 347 H 0.05 0.10 0.12 -0.55 8.60 8.33 2dx8B1 GLU 347 HA 0.02 0.24 0.01 -0.75 4.29 3.81 2dx8B1 GLU 347 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 2dx8B1 GLU 347 HB3 0.01 -0.00 0.07 -0.04 1.99 2.03 2dx8B1 GLU 347 HG2 0.04 -0.05 0.04 -0.04 2.34 2.33 2dx8B1 GLU 347 HG3 0.04 -0.02 -0.33 -0.04 2.34 1.99 2dx8B1 VAL 348 H 0.00 0.39 0.28 -0.55 8.24 8.37 2dx8B1 VAL 348 HA -0.09 0.04 0.77 -0.75 4.13 4.09 2dx8B1 VAL 348 HB -0.15 0.02 0.15 -0.04 2.12 2.10 2dx8B1 VAL 348 HG13 -0.31 0.00 -0.19 -0.04 0.97 0.43 2dx8B1 VAL 348 HG23 -0.32 -0.01 -0.17 -0.04 0.95 0.42 2dx8B1 ASN 349 H 0.02 0.14 0.06 -0.55 8.53 8.21 2dx8B1 ASN 349 HA -0.06 0.28 0.92 -0.75 4.76 5.15 2dx8B1 ASN 349 HB2 -0.01 -0.09 -0.22 -0.04 2.88 2.52 2dx8B1 ASN 349 HB3 -0.02 -0.07 0.12 -0.04 2.79 2.77 2dx8B1 ASN 349 HD21 0.03 0.05 -0.10 -0.04 7.03 6.96 2dx8B1 ASN 349 HD22 0.02 -0.03 -0.10 -0.04 7.74 7.59 2dx8B1 ASP 350 H -0.05 0.15 0.16 -0.55 8.40 8.12 2dx8B1 ASP 350 HA -0.11 0.17 0.01 -0.75 4.63 3.95 2dx8B1 ASP 350 HB2 -0.04 -0.03 0.14 -0.04 2.71 2.74 2dx8B1 ASP 350 HB3 -0.05 0.05 0.01 -0.04 2.70 2.67 2dx8B1 ASP 351 H -0.03 0.01 -0.10 -0.55 8.40 7.73 2dx8B1 ASP 351 HA -0.02 0.17 0.46 -0.75 4.63 4.49 2dx8B1 ASP 351 HB2 -0.02 0.03 0.16 -0.04 2.71 2.84 2dx8B1 ASP 351 HB3 -0.02 0.02 0.07 -0.04 2.70 2.74 2dx8B1 GLN 352 H -0.03 0.34 -0.60 -0.55 8.47 7.63 2dx8B1 GLN 352 HA -0.02 0.08 0.72 -0.75 4.36 4.39 2dx8B1 GLN 352 HB2 0.05 0.11 0.01 -0.04 2.15 2.28 2dx8B1 GLN 352 HB3 0.16 0.02 -0.18 -0.04 2.02 1.98 2dx8B1 GLN 352 HG2 -0.03 -0.01 -0.02 -0.04 2.40 2.31 2dx8B1 GLN 352 HG3 -0.00 0.01 -0.24 -0.04 2.39 2.11 2dx8B1 GLN 352 HE21 0.05 0.08 -0.02 -0.04 6.97 7.04 2dx8B1 GLN 352 HE22 -0.08 0.01 -0.03 -0.04 7.69 7.55 2dx8B1 ASP 353 H -0.10 0.09 0.16 -0.55 8.40 8.00 2dx8B1 ASP 353 HA -0.14 0.14 0.48 -0.75 4.63 4.36 2dx8B1 ASP 353 HB2 -0.39 -0.15 0.18 -0.04 2.71 2.31 2dx8B1 ASP 353 HB3 -1.40 0.05 0.03 -0.04 2.70 1.34 2dx8B1 ALA 354 H 0.13 0.34 0.31 -0.55 8.40 8.64 2dx8B1 ALA 354 HA 0.09 -0.00 1.01 -0.75 4.34 4.68 2dx8B1 ALA 354 HB3 0.08 -0.00 -0.11 -0.04 1.41 1.33 2dx8B1 ILE 355 H 0.32 0.52 0.31 -0.55 8.25 8.85 2dx8B1 ILE 355 HA 0.20 0.19 0.89 -0.75 4.18 4.71 2dx8B1 ILE 355 HB -0.03 0.05 -0.30 -0.04 1.89 1.57 2dx8B1 ILE 355 HG12 -1.39 -0.08 -0.21 -0.04 1.49 -0.23 2dx8B1 ILE 355 HG13 -0.18 0.12 -0.06 -0.04 1.21 1.06 2dx8B1 ILE 355 HG23 -0.66 -0.03 -0.16 -0.04 0.93 0.04 2dx8B1 ILE 355 HD13 -0.21 0.02 -0.08 -0.04 0.88 0.57 2dx8B1 LEU 356 H -0.28 0.24 0.14 -0.55 8.37 7.93 2dx8B1 LEU 356 HA -0.73 0.14 0.75 -0.75 4.35 3.76 2dx8B1 LEU 356 HB2 -1.25 -0.02 0.06 -0.04 1.64 0.38 2dx8B1 LEU 356 HB3 -0.40 0.01 -0.07 -0.04 1.64 1.13 2dx8B1 LEU 356 HG -1.70 -0.04 -0.11 -0.04 1.64 -0.25 2dx8B1 LEU 356 HD13 -0.23 0.01 -0.13 -0.04 0.93 0.55 2dx8B1 LEU 356 HD23 -0.60 0.05 -0.32 -0.04 0.89 -0.03 2dx8B1 CYS 357 H 0.15 0.57 0.11 -0.55 8.50 8.78 2dx8B1 CYS 357 HA 0.22 0.20 0.77 -0.75 4.58 5.02 2dx8B1 CYS 357 HB2 0.14 -0.05 0.04 -0.04 2.97 3.05 2dx8B1 CYS 357 HB3 0.18 -0.01 0.12 -0.04 2.97 3.23 2dx8B1 GLU 358 H 0.02 0.47 0.28 -0.55 8.60 8.82 2dx8B1 GLU 358 HA -0.05 0.27 0.79 -0.75 4.29 4.55 2dx8B1 GLU 358 HB2 -0.01 -0.02 0.04 -0.04 2.09 2.05 2dx8B1 GLU 358 HB3 -0.03 0.03 0.11 -0.04 1.99 2.06 2dx8B1 GLU 358 HG2 -0.07 0.01 -0.10 -0.04 2.34 2.14 2dx8B1 GLU 358 HG3 -0.05 0.00 -0.15 -0.04 2.34 2.10 2dx8B1 ALA 359 H -0.12 0.13 0.03 -0.55 8.40 7.89 2dx8B1 ALA 359 HA -0.08 0.12 0.51 -0.75 4.34 4.14 2dx8B1 ALA 359 HB3 -0.16 -0.04 0.02 -0.04 1.41 1.19 2dx8B1 SER 360 H -0.07 0.05 -0.37 -0.55 8.46 7.52 2dx8B1 SER 360 HA -0.03 0.26 0.98 -0.75 4.49 4.94 2dx8B1 SER 360 HB2 -0.06 0.03 -0.55 -0.04 3.95 3.32 2dx8B1 SER 360 HB3 -0.05 -0.29 0.05 -0.04 3.93 3.60 2dx8B1 CYS 361 H -0.01 -0.07 0.10 -0.55 8.50 7.97 2dx8B1 CYS 361 HA 0.01 0.08 0.41 -0.75 4.58 4.33 2dx8B1 CYS 361 HB2 0.04 0.01 0.15 -0.04 2.97 3.14 2dx8B1 CYS 361 HB3 0.03 0.02 0.14 -0.04 2.97 3.12 2dx8B1 GLN 362 H 0.02 0.10 0.02 -0.55 8.47 8.06 2dx8B1 GLN 362 HA -0.02 0.50 0.72 -0.75 4.36 4.80 2dx8B1 GLN 362 HB2 -0.01 -0.09 0.14 -0.04 2.15 2.15 2dx8B1 GLN 362 HB3 -0.08 -0.06 0.14 -0.04 2.02 1.98 2dx8B1 GLN 362 HG2 -0.04 0.16 0.02 -0.04 2.40 2.50 2dx8B1 GLN 362 HG3 -0.01 0.05 -0.56 -0.04 2.39 1.83 2dx8B1 GLN 362 HE21 -0.01 -0.06 -0.01 -0.04 6.97 6.85 2dx8B1 GLN 362 HE22 -0.03 0.06 -0.00 -0.04 7.69 7.68 2dx8B1 LYS 363 H 0.10 0.03 -0.03 -0.55 8.42 7.96 2dx8B1 LYS 363 HA 0.01 0.20 0.71 -0.75 4.32 4.48 2dx8B1 LYS 363 HB2 -0.26 -0.10 0.06 -0.04 1.87 1.53 2dx8B1 LYS 363 HB3 -0.20 0.16 0.18 -0.04 1.79 1.89 2dx8B1 LYS 363 HG2 0.00 0.09 -0.01 -0.04 1.46 1.50 2dx8B1 LYS 363 HG3 0.03 -0.15 0.04 -0.04 1.46 1.33 2dx8B1 LYS 363 HD2 -0.12 -0.04 0.06 -0.04 1.69 1.55 2dx8B1 LYS 363 HD3 -0.03 0.08 0.01 -0.04 1.68 1.70 2dx8B1 LYS 363 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 2dx8B1 LYS 363 HE3 0.06 -0.10 0.04 -0.04 2.99 2.94 2dx8B1 TRP 364 H 0.15 0.22 0.17 -0.55 7.97 7.97 2dx8B1 TRP 364 HA 0.13 0.21 0.73 -0.75 4.62 4.94 2dx8B1 TRP 364 HB2 -0.06 0.02 0.02 -0.04 3.23 3.17 2dx8B1 TRP 364 HB3 -0.09 -0.02 -0.11 -0.04 3.23 2.97 2dx8B1 TRP 364 HD1 -0.15 0.01 -0.00 -0.04 7.22 7.04 2dx8B1 TRP 364 HE1 -0.28 0.04 -0.05 -0.04 10.20 9.87 2dx8B1 TRP 364 HE3 -0.00 -0.08 -0.32 -0.04 7.59 7.14 2dx8B1 TRP 364 HZ2 -0.08 0.04 -0.07 -0.04 7.44 7.29 2dx8B1 TRP 364 HZ3 0.01 0.13 -0.44 -0.04 7.13 6.79 2dx8B1 TRP 364 HH2 -0.02 0.06 -0.07 -0.04 7.19 7.12 2dx8B1 PHE 365 H 0.48 0.62 0.32 -0.55 8.34 9.21 2dx8B1 PHE 365 HA 0.08 -0.05 0.82 -0.75 4.62 4.71 2dx8B1 PHE 365 HB2 -0.04 0.06 -0.04 -0.04 3.15 3.08 2dx8B1 PHE 365 HB3 0.10 0.04 -0.02 -0.04 3.06 3.14 2dx8B1 PHE 365 HD2 0.21 0.11 -0.21 -0.04 7.28 7.35 2dx8B1 PHE 365 HE2 0.14 0.09 -0.14 -0.04 7.38 7.43 2dx8B1 PHE 365 HZ 0.08 -0.00 -0.04 -0.04 7.32 7.32 2dx8B1 HIS 366 H 0.17 0.07 0.16 -0.55 8.41 8.26 2dx8B1 HIS 366 HA 0.04 0.27 0.78 -0.75 4.63 4.97 2dx8B1 HIS 366 HB2 0.05 -0.14 0.18 -0.04 3.26 3.31 2dx8B1 HIS 366 HB3 -0.01 -0.03 0.08 -0.04 3.20 3.20 2dx8B1 HIS 366 HD2 -0.02 0.06 -0.01 -0.04 6.97 6.95 2dx8B1 HIS 366 HE1 0.01 0.10 -0.15 -0.04 7.75 7.67 2dx8B1 ARG 367 H -0.03 0.65 0.19 -0.55 8.46 8.72 2dx8B1 ARG 367 HA -0.13 0.04 0.34 -0.75 4.34 3.84 2dx8B1 ARG 367 HB2 -0.40 0.05 -0.18 -0.04 1.90 1.32 2dx8B1 ARG 367 HB3 -0.23 -0.05 0.01 -0.04 1.80 1.50 2dx8B1 ARG 367 HG2 -0.15 0.02 -0.15 -0.04 1.67 1.35 2dx8B1 ARG 367 HG3 -0.35 0.01 -0.13 -0.04 1.67 1.16 2dx8B1 ARG 367 HD2 -0.41 -0.02 -0.15 -0.04 3.22 2.61 2dx8B1 ARG 367 HD3 -0.50 -0.04 -0.07 -0.04 3.22 2.57 2dx8B1 ILE 368 H -0.03 0.12 -0.14 -0.55 8.25 7.65 2dx8B1 ILE 368 HA -0.03 0.13 0.41 -0.75 4.18 3.94 2dx8B1 ILE 368 HB -0.05 -0.06 0.09 -0.04 1.89 1.83 2dx8B1 ILE 368 HG12 -0.05 0.05 0.04 -0.04 1.49 1.49 2dx8B1 ILE 368 HG13 -0.08 -0.07 0.08 -0.04 1.21 1.10 2dx8B1 ILE 368 HG23 -0.02 0.03 -0.09 -0.04 0.93 0.80 2dx8B1 ILE 368 HD13 -0.08 0.02 0.03 -0.04 0.88 0.81 2dx8B1 CYS 369 H 0.09 0.03 -0.17 -0.55 8.50 7.91 2dx8B1 CYS 369 HA 0.07 0.11 0.37 -0.75 4.58 4.38 2dx8B1 CYS 369 HB2 0.22 0.03 0.08 -0.04 2.97 3.25 2dx8B1 CYS 369 HB3 0.16 0.03 0.04 -0.04 2.97 3.16 2dx8B1 THR 370 H 0.07 0.35 -0.34 -0.55 8.28 7.81 2dx8B1 THR 370 HA 0.14 0.05 0.44 -0.75 4.39 4.26 2dx8B1 THR 370 HB 0.16 -0.02 0.03 -0.04 4.32 4.45 2dx8B1 THR 370 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.04 2dx8B1 GLY 371 H 0.04 0.43 -0.44 -0.55 8.43 7.91 2dx8B1 GLY 371 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 2dx8B1 GLY 371 HA3 0.04 0.05 0.52 -0.51 4.01 4.11 2dx8B1 MET 372 H -0.00 0.31 -0.07 -0.55 8.47 8.15 2dx8B1 MET 372 HA 0.03 0.10 0.58 -0.75 4.52 4.47 2dx8B1 MET 372 HB2 -0.05 0.01 -0.08 -0.04 2.15 2.00 2dx8B1 MET 372 HB3 -0.07 -0.03 -0.02 -0.04 2.03 1.88 2dx8B1 MET 372 HG2 0.02 0.02 -0.10 -0.04 2.63 2.54 2dx8B1 MET 372 HG3 0.02 0.02 -0.04 -0.04 2.56 2.52 2dx8B1 MET 372 HE3 -0.67 0.01 -0.12 -0.04 2.10 1.27 2dx8B1 THR 373 H 0.03 0.09 0.14 -0.55 8.28 7.99 2dx8B1 THR 373 HA 0.01 0.20 0.43 -0.75 4.39 4.28 2dx8B1 THR 373 HB 0.02 -0.10 0.16 -0.04 4.32 4.36 2dx8B1 THR 373 HG23 0.02 0.07 0.02 -0.04 1.22 1.29 2dx8B1 GLU 374 H 0.02 0.21 0.16 -0.55 8.60 8.45 2dx8B1 GLU 374 HA 0.09 0.14 0.39 -0.75 4.29 4.15 2dx8B1 GLU 374 HB2 0.03 0.02 0.06 -0.04 2.09 2.17 2dx8B1 GLU 374 HB3 0.06 0.06 0.08 -0.04 1.99 2.14 2dx8B1 GLU 374 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 2dx8B1 GLU 374 HG3 0.00 -0.00 0.11 -0.04 2.34 2.41 2dx8B1 THR 375 H 0.04 0.06 -0.14 -0.55 8.28 7.68 2dx8B1 THR 375 HA 0.03 0.15 0.52 -0.75 4.39 4.34 2dx8B1 THR 375 HB 0.02 -0.00 0.05 -0.04 4.32 4.35 2dx8B1 THR 375 HG23 0.01 0.03 -0.00 -0.04 1.22 1.22 2dx8B1 ALA 376 H 0.04 0.03 -0.14 -0.55 8.40 7.78 2dx8B1 ALA 376 HA 0.02 0.10 0.45 -0.75 4.34 4.16 2dx8B1 ALA 376 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 2dx8B1 TYR 377 H 0.12 0.51 -0.24 -0.55 8.29 8.13 2dx8B1 TYR 377 HA -0.08 0.04 0.44 -0.75 4.56 4.20 2dx8B1 TYR 377 HB2 -0.07 0.01 -0.04 -0.04 3.06 2.92 2dx8B1 TYR 377 HB3 -0.03 0.02 0.10 -0.04 2.98 3.02 2dx8B1 TYR 377 HD2 -0.08 0.01 -0.11 -0.04 7.15 6.93 2dx8B1 TYR 377 HE2 -0.01 0.14 -0.09 -0.04 6.85 6.86 2dx8B1 GLY 378 H 0.07 0.65 -0.07 -0.55 8.43 8.53 2dx8B1 GLY 378 HA2 -0.16 -0.02 0.49 -0.51 4.01 3.81 2dx8B1 GLY 378 HA3 -0.02 0.04 0.35 -0.51 4.01 3.86 2dx8B1 LEU 379 H -0.03 0.52 -0.17 -0.55 8.37 8.14 2dx8B1 LEU 379 HA -0.04 -0.03 0.48 -0.75 4.35 4.01 2dx8B1 LEU 379 HB2 -0.01 0.02 0.12 -0.04 1.64 1.72 2dx8B1 LEU 379 HB3 -0.01 0.07 0.07 -0.04 1.64 1.72 2dx8B1 LEU 379 HG -0.00 -0.04 0.00 -0.04 1.64 1.56 2dx8B1 LEU 379 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.80 2dx8B1 LEU 379 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 2dx8B1 LEU 380 H -0.09 0.52 -0.11 -0.55 8.37 8.15 2dx8B1 LEU 380 HA -0.03 0.06 0.37 -0.75 4.35 3.99 2dx8B1 LEU 380 HB2 -0.12 0.01 0.11 -0.04 1.64 1.60 2dx8B1 LEU 380 HB3 -0.06 -0.02 -0.07 -0.04 1.64 1.45 2dx8B1 LEU 380 HG 0.02 -0.04 -0.05 -0.04 1.64 1.54 2dx8B1 LEU 380 HD13 0.05 -0.04 -0.14 -0.04 0.93 0.76 2dx8B1 LEU 380 HD23 0.11 0.00 -0.27 -0.04 0.89 0.69 2dx8B1 THR 381 H -0.32 0.45 -0.15 -0.55 8.28 7.72 2dx8B1 THR 381 HA -0.11 0.10 0.47 -0.75 4.39 4.09 2dx8B1 THR 381 HB -0.14 -0.03 0.01 -0.04 4.32 4.12 2dx8B1 THR 381 HG23 -0.33 -0.03 0.03 -0.04 1.22 0.85 2dx8B1 ALA 382 H -0.12 0.23 0.07 -0.55 8.40 8.03 2dx8B1 ALA 382 HA -0.04 -0.07 0.51 -0.75 4.34 3.98 2dx8B1 ALA 382 HB3 -0.04 -0.04 0.16 -0.04 1.41 1.45 2dx8B1 GLU 383 H -0.04 0.40 -0.02 -0.55 8.60 8.40 2dx8B1 GLU 383 HA -0.01 -0.10 0.36 -0.75 4.29 3.78 2dx8B1 GLU 383 HB2 -0.02 0.23 0.19 -0.04 2.09 2.45 2dx8B1 GLU 383 HB3 -0.01 -0.18 0.04 -0.04 1.99 1.80 2dx8B1 GLU 383 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.30 2dx8B1 GLU 383 HG3 -0.01 -0.06 0.04 -0.04 2.34 2.27 2dx8B1 ALA 384 H -0.01 0.05 0.24 -0.55 8.40 8.14 2dx8B1 ALA 384 HA -0.00 0.26 0.49 -0.75 4.34 4.33 2dx8B1 ALA 384 HB3 0.00 -0.01 0.13 -0.04 1.41 1.50 2dx8B1 SER 385 H -0.00 -0.03 -0.12 -0.55 8.46 7.77 2dx8B1 SER 385 HA 0.00 0.10 0.58 -0.75 4.49 4.41 2dx8B1 SER 385 HB2 -0.00 -0.06 0.04 -0.04 3.95 3.88 2dx8B1 SER 385 HB3 -0.00 0.01 -0.06 -0.04 3.93 3.84 2dx8B1 ALA 386 H 0.00 0.26 -0.39 -0.55 8.40 7.73 2dx8B1 ALA 386 HA 0.01 0.04 0.72 -0.75 4.34 4.37 2dx8B1 ALA 386 HB3 0.01 0.03 0.04 -0.04 1.41 1.46 2dx8B1 VAL 387 H 0.02 0.15 0.14 -0.55 8.24 8.00 2dx8B1 VAL 387 HA 0.06 0.26 0.94 -0.75 4.13 4.63 2dx8B1 VAL 387 HB 0.02 -0.09 0.06 -0.04 2.12 2.07 2dx8B1 VAL 387 HG13 0.01 0.04 -0.17 -0.04 0.97 0.81 2dx8B1 VAL 387 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.75 2dx8B1 TRP 388 H 0.18 0.21 0.19 -0.55 7.97 8.01 2dx8B1 TRP 388 HA -0.06 0.17 0.83 -0.75 4.62 4.80 2dx8B1 TRP 388 HB2 -0.05 0.06 -0.10 -0.04 3.23 3.10 2dx8B1 TRP 388 HB3 -0.08 0.08 0.04 -0.04 3.23 3.24 2dx8B1 TRP 388 HD1 -0.04 0.03 -0.04 -0.04 7.22 7.13 2dx8B1 TRP 388 HE1 -0.07 0.01 -0.08 -0.04 10.20 10.02 2dx8B1 TRP 388 HE3 -0.15 0.17 -0.66 -0.04 7.59 6.90 2dx8B1 TRP 388 HZ2 -0.24 0.03 -0.09 -0.04 7.44 7.09 2dx8B1 TRP 388 HZ3 -0.57 0.00 -0.30 -0.04 7.13 6.21 2dx8B1 TRP 388 HH2 -1.25 -0.06 -0.13 -0.04 7.19 5.71 2dx8B1 GLY 389 H -0.81 0.30 0.17 -0.55 8.43 7.54 2dx8B1 GLY 389 HA2 -0.60 -0.03 0.77 -0.51 4.01 3.64 2dx8B1 GLY 389 HA3 -0.51 0.12 0.34 -0.51 4.01 3.45 2dx8B1 CYS 390 H -0.81 0.07 0.09 -0.55 8.50 7.30 2dx8B1 CYS 390 HA -1.27 0.22 0.51 -0.75 4.58 3.28 2dx8B1 CYS 390 HB2 -0.58 0.02 0.11 -0.04 2.97 2.49 2dx8B1 CYS 390 HB3 -0.86 0.08 0.07 -0.04 2.97 2.22 2dx8B1 ASP 391 H -0.20 0.20 0.17 -0.55 8.40 8.02 2dx8B1 ASP 391 HA -0.15 0.14 0.16 -0.75 4.63 4.02 2dx8B1 ASP 391 HB2 -0.01 -0.03 0.14 -0.04 2.71 2.77 2dx8B1 ASP 391 HB3 -0.03 0.07 0.03 -0.04 2.70 2.73 2dx8B1 THR 392 H -0.07 -0.01 -0.21 -0.55 8.28 7.44 2dx8B1 THR 392 HA -0.03 0.14 0.45 -0.75 4.39 4.20 2dx8B1 THR 392 HB 0.01 -0.08 0.02 -0.04 4.32 4.23 2dx8B1 THR 392 HG23 0.00 0.03 -0.09 -0.04 1.22 1.11 2dx8B1 CYS 393 H -0.15 0.06 -0.23 -0.55 8.50 7.63 2dx8B1 CYS 393 HA -0.07 0.11 0.50 -0.75 4.58 4.37 2dx8B1 CYS 393 HB2 -0.20 -0.04 0.01 -0.04 2.97 2.70 2dx8B1 CYS 393 HB3 -0.11 0.12 -0.08 -0.04 2.97 2.86 2dx8B1 MET 394 H -0.21 0.50 -0.12 -0.55 8.47 8.09 2dx8B1 MET 394 HA -0.13 0.09 0.45 -0.75 4.52 4.17 2dx8B1 MET 394 HB2 -0.18 -0.04 -0.04 -0.04 2.15 1.86 2dx8B1 MET 394 HB3 -0.14 0.02 -0.08 -0.04 2.03 1.80 2dx8B1 MET 394 HG2 -0.37 -0.13 -0.19 -0.04 2.63 1.91 2dx8B1 MET 394 HG3 -0.33 0.06 -0.09 -0.04 2.56 2.15 2dx8B1 MET 394 HE3 -0.18 -0.01 -0.10 -0.04 2.10 1.77 2dx8B1 ALA 395 H -0.09 0.33 -0.13 -0.55 8.40 7.96 2dx8B1 ALA 395 HA -0.05 -0.03 0.42 -0.75 4.34 3.93 2dx8B1 ALA 395 HB3 -0.04 0.00 0.09 -0.04 1.41 1.42 2dx8B1 ASP 396 H -0.05 0.26 -0.28 -0.55 8.40 7.78 2dx8B1 ASP 396 HA -0.03 0.27 0.81 -0.75 4.63 4.92 2dx8B1 ASP 396 HB2 -0.02 -0.04 -0.01 -0.04 2.71 2.60 2dx8B1 ASP 396 HB3 -0.02 -0.01 0.06 -0.04 2.70 2.68