============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 2 0.900 72.638 47.287 55.138 -99.200 -91.000 PHE 14 1.000 65.082 43.470 38.283 -99.200 -91.000 TYR 18 0.840 63.376 44.624 32.658 -99.200 -91.000 TYR 49 0.840 25.445 23.674 13.364 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hlsC1 SER 345 HA -0.04 -0.10 0.21 -0.75 4.49 3.81 3hlsC1 SER 345 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 3hlsC1 SER 345 HB3 -0.01 0.01 -0.00 -0.04 3.93 3.88 3hlsC1 HIS 346 H 0.06 0.08 0.02 -0.55 8.41 8.03 3hlsC1 HIS 346 HA -0.00 0.16 0.50 -0.75 4.63 4.54 3hlsC1 HIS 346 HB2 -0.01 -0.01 0.10 -0.04 3.26 3.30 3hlsC1 HIS 346 HB3 -0.01 0.02 0.09 -0.04 3.20 3.26 3hlsC1 HIS 346 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.94 3hlsC1 HIS 346 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.69 3hlsC1 ALA 348 HA 0.01 0.02 0.25 -0.75 4.34 3.86 3hlsC1 ALA 348 HB3 0.01 -0.01 0.08 -0.04 1.41 1.44 3hlsC1 THR 349 H 0.00 0.19 0.12 -0.55 8.28 8.05 3hlsC1 THR 349 HA 0.01 0.08 0.44 -0.75 4.39 4.16 3hlsC1 THR 349 HB 0.01 -0.03 0.13 -0.04 4.32 4.39 3hlsC1 THR 349 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 3hlsC1 ARG 350 H 0.01 0.12 -0.14 -0.55 8.46 7.90 3hlsC1 ARG 350 HA 0.01 0.07 0.38 -0.75 4.34 4.04 3hlsC1 ARG 350 HB2 0.01 0.04 0.06 -0.04 1.90 1.97 3hlsC1 ARG 350 HB3 0.01 0.01 0.10 -0.04 1.80 1.87 3hlsC1 ARG 350 HG2 0.01 -0.08 0.01 -0.04 1.67 1.57 3hlsC1 ARG 350 HG3 0.01 0.06 -0.13 -0.04 1.67 1.56 3hlsC1 ARG 350 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 3hlsC1 ARG 350 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 3hlsC1 ASP 351 H 0.01 0.19 -0.26 -0.55 8.40 7.79 3hlsC1 ASP 351 HA 0.01 0.03 0.56 -0.75 4.63 4.48 3hlsC1 ASP 351 HB2 0.01 0.28 0.11 -0.04 2.71 3.06 3hlsC1 ASP 351 HB3 0.01 -0.02 0.02 -0.04 2.70 2.68 3hlsC1 LEU 352 H 0.01 0.49 -0.08 -0.55 8.37 8.25 3hlsC1 LEU 352 HA 0.01 0.03 0.58 -0.75 4.35 4.21 3hlsC1 LEU 352 HB2 0.01 0.09 0.14 -0.04 1.64 1.84 3hlsC1 LEU 352 HB3 0.00 -0.04 0.03 -0.04 1.64 1.59 3hlsC1 LEU 352 HG 0.01 0.13 -0.06 -0.04 1.64 1.68 3hlsC1 LEU 352 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.78 3hlsC1 LEU 352 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 3hlsC1 VAL 353 H 0.01 0.54 -0.10 -0.55 8.24 8.15 3hlsC1 VAL 353 HA 0.02 0.02 0.48 -0.75 4.13 3.90 3hlsC1 VAL 353 HB 0.01 0.19 0.19 -0.04 2.12 2.48 3hlsC1 VAL 353 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.83 3hlsC1 VAL 353 HG23 0.01 0.06 0.02 -0.04 0.95 1.00 3hlsC1 LEU 354 H 0.02 0.41 -0.13 -0.55 8.37 8.12 3hlsC1 LEU 354 HA 0.02 0.02 0.42 -0.75 4.35 4.06 3hlsC1 LEU 354 HB2 0.02 0.11 0.19 -0.04 1.64 1.92 3hlsC1 LEU 354 HB3 0.02 -0.03 0.04 -0.04 1.64 1.63 3hlsC1 LEU 354 HG 0.01 0.23 0.13 -0.04 1.64 1.97 3hlsC1 LEU 354 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 3hlsC1 LEU 354 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3hlsC1 LEU 355 H 0.02 0.52 -0.14 -0.55 8.37 8.22 3hlsC1 LEU 355 HA 0.03 0.01 0.41 -0.75 4.35 4.06 3hlsC1 LEU 355 HB2 0.01 0.05 0.13 -0.04 1.64 1.79 3hlsC1 LEU 355 HB3 0.01 0.05 0.21 -0.04 1.64 1.86 3hlsC1 LEU 355 HG -0.01 -0.01 -0.22 -0.04 1.64 1.36 3hlsC1 LEU 355 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 3hlsC1 LEU 355 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.81 3hlsC1 GLY 356 H 0.03 0.66 -0.00 -0.55 8.43 8.57 3hlsC1 GLY 356 HA2 0.08 -0.01 0.50 -0.51 4.01 4.06 3hlsC1 GLY 356 HA3 0.06 0.09 0.34 -0.51 4.01 3.98 3hlsC1 GLU 357 H 0.06 0.64 -0.17 -0.55 8.60 8.58 3hlsC1 GLU 357 HA 0.08 0.01 0.52 -0.75 4.29 4.13 3hlsC1 GLU 357 HB2 0.04 0.11 0.14 -0.04 2.09 2.34 3hlsC1 GLU 357 HB3 0.04 -0.06 0.04 -0.04 1.99 1.96 3hlsC1 GLU 357 HG2 0.04 0.07 0.08 -0.04 2.34 2.50 3hlsC1 GLU 357 HG3 0.03 -0.05 0.00 -0.04 2.34 2.28 3hlsC1 GLN 358 H 0.06 0.57 -0.11 -0.55 8.47 8.44 3hlsC1 GLN 358 HA 0.02 0.01 0.58 -0.75 4.36 4.21 3hlsC1 GLN 358 HB2 0.03 -0.01 0.13 -0.04 2.15 2.25 3hlsC1 GLN 358 HB3 0.05 0.12 0.23 -0.04 2.02 2.38 3hlsC1 GLN 358 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.35 3hlsC1 GLN 358 HG3 0.04 0.01 -0.21 -0.04 2.39 2.18 3hlsC1 GLN 358 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.89 3hlsC1 GLN 358 HE22 -0.01 0.01 -0.08 -0.04 7.69 7.56 3hlsC1 PHE 359 H 0.17 0.73 0.04 -0.55 8.34 8.73 3hlsC1 PHE 359 HA -0.07 -0.01 0.51 -0.75 4.62 4.29 3hlsC1 PHE 359 HB2 -0.04 0.01 0.14 -0.04 3.15 3.22 3hlsC1 PHE 359 HB3 -0.03 0.16 0.22 -0.04 3.06 3.37 3hlsC1 PHE 359 HD2 -0.05 0.03 -0.02 -0.04 7.28 7.20 3hlsC1 PHE 359 HE2 -0.06 -0.01 -0.02 -0.04 7.38 7.25 3hlsC1 PHE 359 HZ -0.10 -0.01 -0.02 -0.04 7.32 7.15 3hlsC1 ARG 360 H 0.11 0.51 -0.24 -0.55 8.46 8.29 3hlsC1 ARG 360 HA -0.27 -0.02 0.45 -0.75 4.34 3.75 3hlsC1 ARG 360 HB2 0.10 0.14 0.15 -0.04 1.90 2.25 3hlsC1 ARG 360 HB3 0.17 -0.06 0.08 -0.04 1.80 1.95 3hlsC1 ARG 360 HG2 0.40 -0.07 0.05 -0.04 1.67 2.01 3hlsC1 ARG 360 HG3 0.34 0.05 0.07 -0.04 1.67 2.09 3hlsC1 ARG 360 HD2 0.13 0.01 -0.05 -0.04 3.22 3.27 3hlsC1 ARG 360 HD3 0.15 -0.05 -0.00 -0.04 3.22 3.28 3hlsC1 GLU 361 H -0.05 0.42 -0.32 -0.55 8.60 8.10 3hlsC1 GLU 361 HA -0.01 0.00 0.56 -0.75 4.29 4.08 3hlsC1 GLU 361 HB2 -0.05 0.25 0.16 -0.04 2.09 2.40 3hlsC1 GLU 361 HB3 -0.03 -0.09 0.08 -0.04 1.99 1.90 3hlsC1 GLU 361 HG2 0.00 0.24 0.18 -0.04 2.34 2.72 3hlsC1 GLU 361 HG3 -0.01 -0.05 0.09 -0.04 2.34 2.34 3hlsC1 GLU 362 H -0.29 0.56 -0.24 -0.55 8.60 8.08 3hlsC1 GLU 362 HA -0.15 0.01 0.46 -0.75 4.29 3.86 3hlsC1 GLU 362 HB2 -0.68 0.19 0.17 -0.04 2.09 1.74 3hlsC1 GLU 362 HB3 -0.31 -0.09 0.08 -0.04 1.99 1.63 3hlsC1 GLU 362 HG2 -0.15 -0.07 0.07 -0.04 2.34 2.16 3hlsC1 GLU 362 HG3 -0.22 0.12 0.15 -0.04 2.34 2.34 3hlsC1 TYR 363 H -0.32 0.38 -0.24 -0.55 8.29 7.56 3hlsC1 TYR 363 HA -0.10 -0.02 0.44 -0.75 4.56 4.13 3hlsC1 TYR 363 HB2 -0.08 0.25 0.12 -0.04 3.06 3.31 3hlsC1 TYR 363 HB3 -0.05 -0.04 -0.01 -0.04 2.98 2.84 3hlsC1 TYR 363 HD2 -0.07 0.04 0.09 -0.04 7.15 7.17 3hlsC1 TYR 363 HE2 0.03 -0.01 0.01 -0.04 6.85 6.83 3hlsC1 LYS 364 H 0.03 0.42 -0.25 -0.55 8.42 8.06 3hlsC1 LYS 364 HA 0.03 0.05 0.51 -0.75 4.32 4.16 3hlsC1 LYS 364 HB2 -0.00 0.16 0.15 -0.04 1.87 2.14 3hlsC1 LYS 364 HB3 0.00 -0.03 0.06 -0.04 1.79 1.79 3hlsC1 LYS 364 HG2 0.01 -0.03 0.06 -0.04 1.46 1.47 3hlsC1 LYS 364 HG3 0.04 -0.03 0.07 -0.04 1.46 1.49 3hlsC1 LYS 364 HD2 0.01 -0.01 0.08 -0.04 1.69 1.74 3hlsC1 LYS 364 HD3 -0.00 0.09 0.13 -0.04 1.68 1.86 3hlsC1 LYS 364 HE2 0.00 -0.01 0.03 -0.04 2.99 2.98 3hlsC1 LYS 364 HE3 0.01 -0.02 0.03 -0.04 2.99 2.96 3hlsC1 LEU 365 H -0.02 0.34 -0.19 -0.55 8.37 7.95 3hlsC1 LEU 365 HA -0.01 0.07 0.58 -0.75 4.35 4.24 3hlsC1 LEU 365 HB2 -0.05 0.18 0.22 -0.04 1.64 1.94 3hlsC1 LEU 365 HB3 -0.03 -0.03 0.06 -0.04 1.64 1.60 3hlsC1 LEU 365 HG -0.03 0.01 0.04 -0.04 1.64 1.62 3hlsC1 LEU 365 HD13 -0.04 -0.00 0.02 -0.04 0.93 0.87 3hlsC1 LEU 365 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.83 3hlsC1 THR 366 H -0.02 0.46 0.09 -0.55 8.28 8.26 3hlsC1 THR 366 HA -0.00 0.04 0.49 -0.75 4.39 4.17 3hlsC1 THR 366 HB 0.03 -0.02 0.06 -0.04 4.32 4.35 3hlsC1 THR 366 HG23 -0.05 0.03 0.01 -0.04 1.22 1.17 3hlsC1 GLN 367 H 0.04 0.48 -0.28 -0.55 8.47 8.16 3hlsC1 GLN 367 HA 0.02 -0.01 0.52 -0.75 4.36 4.14 3hlsC1 GLN 367 HB2 0.02 0.03 0.14 -0.04 2.15 2.30 3hlsC1 GLN 367 HB3 0.02 0.15 0.14 -0.04 2.02 2.29 3hlsC1 GLN 367 HG2 0.00 0.02 -0.25 -0.04 2.40 2.14 3hlsC1 GLN 367 HG3 0.00 -0.06 0.04 -0.04 2.39 2.33 3hlsC1 GLN 367 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.89 3hlsC1 GLN 367 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62 3hlsC1 GLU 368 H 0.01 0.30 -0.22 -0.55 8.60 8.14 3hlsC1 GLU 368 HA 0.00 0.05 0.58 -0.75 4.29 4.17 3hlsC1 GLU 368 HB2 0.00 0.05 0.19 -0.04 2.09 2.29 3hlsC1 GLU 368 HB3 -0.00 0.09 0.22 -0.04 1.99 2.26 3hlsC1 GLU 368 HG2 -0.00 0.01 -0.16 -0.04 2.34 2.14 3hlsC1 GLU 368 HG3 -0.00 -0.02 0.08 -0.04 2.34 2.36 3hlsC1 LEU 369 H 0.00 0.49 -0.01 -0.55 8.37 8.31 3hlsC1 LEU 369 HA 0.00 0.00 0.51 -0.75 4.35 4.11 3hlsC1 LEU 369 HB2 0.00 0.10 0.16 -0.04 1.64 1.86 3hlsC1 LEU 369 HB3 0.00 -0.06 0.01 -0.04 1.64 1.55 3hlsC1 LEU 369 HG -0.00 0.16 0.09 -0.04 1.64 1.84 3hlsC1 LEU 369 HD13 -0.01 -0.03 -0.00 -0.04 0.93 0.85 3hlsC1 LEU 369 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 3hlsC1 GLU 370 H 0.01 0.48 -0.25 -0.55 8.60 8.30 3hlsC1 GLU 370 HA 0.01 -0.03 0.38 -0.75 4.29 3.89 3hlsC1 GLU 370 HB2 0.01 0.18 0.20 -0.04 2.09 2.44 3hlsC1 GLU 370 HB3 0.01 -0.08 0.15 -0.04 1.99 2.02 3hlsC1 GLU 370 HG2 0.01 -0.07 0.05 -0.04 2.34 2.28 3hlsC1 GLU 370 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 3hlsC1 LEU 372 HA 0.00 -0.12 0.37 -0.75 4.35 3.85 3hlsC1 LEU 372 HB2 0.00 0.09 0.16 -0.04 1.64 1.85 3hlsC1 LEU 372 HB3 0.00 -0.09 0.01 -0.04 1.64 1.52 3hlsC1 LEU 372 HG -0.00 0.19 0.11 -0.04 1.64 1.90 3hlsC1 LEU 372 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.82 3hlsC1 LEU 372 HD23 -0.00 -0.03 0.06 -0.04 0.89 0.88 3hlsC1 THR 373 H 0.00 0.71 -0.83 -0.55 8.28 7.61 3hlsC1 THR 373 HA 0.00 -0.03 0.50 -0.75 4.39 4.11 3hlsC1 THR 373 HB 0.00 0.08 0.15 -0.04 4.32 4.51 3hlsC1 THR 373 HG23 0.00 -0.04 -0.00 -0.04 1.22 1.14 3hlsC1 ASP 374 H 0.00 0.77 0.37 -0.55 8.40 8.99 3hlsC1 ASP 374 HA 0.00 0.01 0.59 -0.75 4.63 4.49 3hlsC1 ASP 374 HB2 0.00 0.07 0.06 -0.04 2.71 2.80 3hlsC1 ASP 374 HB3 0.00 -0.05 -0.03 -0.04 2.70 2.58 3hlsC1 ARG 375 H 0.00 0.24 -0.27 -0.55 8.46 7.88 3hlsC1 ARG 375 HA 0.00 0.01 0.46 -0.75 4.34 4.05 3hlsC1 ARG 375 HB2 0.00 0.22 0.14 -0.04 1.90 2.22 3hlsC1 ARG 375 HB3 0.00 -0.04 0.00 -0.04 1.80 1.72 3hlsC1 ARG 375 HG2 0.00 -0.05 0.02 -0.04 1.67 1.61 3hlsC1 ARG 375 HG3 0.00 0.04 0.02 -0.04 1.67 1.69 3hlsC1 ARG 375 HD2 0.00 -0.01 0.01 -0.04 3.22 3.19 3hlsC1 ARG 375 HD3 0.00 0.06 0.04 -0.04 3.22 3.28 3hlsC1 LEU 376 H 0.00 0.55 -0.08 -0.55 8.37 8.30 3hlsC1 LEU 376 HA 0.00 -0.00 0.50 -0.75 4.35 4.10 3hlsC1 LEU 376 HB2 0.00 0.16 0.27 -0.04 1.64 2.04 3hlsC1 LEU 376 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.54 3hlsC1 LEU 376 HG 0.00 0.13 0.05 -0.04 1.64 1.78 3hlsC1 LEU 376 HD13 0.00 -0.01 0.01 -0.04 0.93 0.88 3hlsC1 LEU 376 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 3hlsC1 GLN 377 H 0.00 0.56 -0.10 -0.55 8.47 8.38 3hlsC1 GLN 377 HA 0.00 0.00 0.50 -0.75 4.36 4.10 3hlsC1 GLN 377 HB2 0.00 0.16 0.22 -0.04 2.15 2.50 3hlsC1 GLN 377 HB3 0.00 -0.03 0.01 -0.04 2.02 1.96 3hlsC1 GLN 377 HG2 0.00 -0.05 0.07 -0.04 2.40 2.38 3hlsC1 GLN 377 HG3 0.00 -0.02 0.04 -0.04 2.39 2.38 3hlsC1 GLN 377 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 3hlsC1 GLN 377 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 3hlsC1 LEU 378 H 0.00 0.52 -0.10 -0.55 8.37 8.24 3hlsC1 LEU 378 HA 0.00 0.00 0.55 -0.75 4.35 4.15 3hlsC1 LEU 378 HB2 0.00 0.13 0.18 -0.04 1.64 1.91 3hlsC1 LEU 378 HB3 0.00 0.08 0.14 -0.04 1.64 1.81 3hlsC1 LEU 378 HG 0.00 -0.03 -0.02 -0.04 1.64 1.55 3hlsC1 LEU 378 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 3hlsC1 LEU 378 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.85 3hlsC1 THR 379 H 0.00 0.70 -0.04 -0.55 8.28 8.40 3hlsC1 THR 379 HA 0.00 -0.03 0.41 -0.75 4.39 4.02 3hlsC1 THR 379 HB 0.00 0.10 0.15 -0.04 4.32 4.53 3hlsC1 THR 379 HG23 0.00 -0.03 0.02 -0.04 1.22 1.18 3hlsC1 LEU 380 H 0.00 0.56 -0.20 -0.55 8.37 8.18 3hlsC1 LEU 380 HA 0.00 -0.00 0.50 -0.75 4.35 4.10 3hlsC1 LEU 380 HB2 0.00 0.11 0.20 -0.04 1.64 1.91 3hlsC1 LEU 380 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 3hlsC1 LEU 380 HG 0.00 0.11 0.05 -0.04 1.64 1.76 3hlsC1 LEU 380 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 3hlsC1 LEU 380 HD23 0.00 -0.02 0.02 -0.04 0.89 0.86 3hlsC1 ARG 381 H 0.00 0.57 -0.04 -0.55 8.46 8.43 3hlsC1 ARG 381 HA 0.00 0.00 0.57 -0.75 4.34 4.16 3hlsC1 ARG 381 HB2 0.00 0.18 0.24 -0.04 1.90 2.29 3hlsC1 ARG 381 HB3 0.00 -0.07 0.01 -0.04 1.80 1.70 3hlsC1 ARG 381 HG2 0.00 -0.06 0.07 -0.04 1.67 1.64 3hlsC1 ARG 381 HG3 0.00 0.08 0.13 -0.04 1.67 1.83 3hlsC1 ARG 381 HD2 0.00 0.02 0.05 -0.04 3.22 3.25 3hlsC1 ARG 381 HD3 0.00 -0.05 0.02 -0.04 3.22 3.16 3hlsC1 ALA 382 H 0.00 0.59 -0.03 -0.55 8.40 8.42 3hlsC1 ALA 382 HA 0.00 -0.01 0.56 -0.75 4.34 4.14 3hlsC1 ALA 382 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 3hlsC1 LEU 383 H 0.00 0.52 -0.20 -0.55 8.37 8.15 3hlsC1 LEU 383 HA 0.00 -0.01 0.47 -0.75 4.35 4.06 3hlsC1 LEU 383 HB2 0.00 0.03 0.13 -0.04 1.64 1.77 3hlsC1 LEU 383 HB3 0.00 0.15 0.22 -0.04 1.64 1.97 3hlsC1 LEU 383 HG 0.01 -0.01 -0.19 -0.04 1.64 1.41 3hlsC1 LEU 383 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 3hlsC1 LEU 383 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.85 3hlsC1 GLU 384 H 0.01 0.53 -0.08 -0.55 8.60 8.52 3hlsC1 GLU 384 HA 0.01 -0.00 0.48 -0.75 4.29 4.02 3hlsC1 GLU 384 HB2 0.00 0.10 0.21 -0.04 2.09 2.36 3hlsC1 GLU 384 HB3 0.00 0.23 0.22 -0.04 1.99 2.40 3hlsC1 GLU 384 HG2 0.01 -0.02 -0.09 -0.04 2.34 2.19 3hlsC1 GLU 384 HG3 0.01 -0.04 0.06 -0.04 2.34 2.32 3hlsC1 ASP 385 H 0.01 0.48 -0.14 -0.55 8.40 8.20 3hlsC1 ASP 385 HA 0.01 -0.00 0.50 -0.75 4.63 4.38 3hlsC1 ASP 385 HB2 0.01 0.16 0.21 -0.04 2.71 3.05 3hlsC1 ASP 385 HB3 0.01 -0.06 0.04 -0.04 2.70 2.65 3hlsC1 GLU 386 H 0.01 0.66 -0.01 -0.55 8.60 8.71 3hlsC1 GLU 386 HA 0.01 -0.03 0.46 -0.75 4.29 3.97 3hlsC1 GLU 386 HB2 0.01 0.12 0.19 -0.04 2.09 2.37 3hlsC1 GLU 386 HB3 0.01 0.09 0.13 -0.04 1.99 2.18 3hlsC1 GLU 386 HG2 0.00 -0.01 0.02 -0.04 2.34 2.32 3hlsC1 GLU 386 HG3 0.00 -0.04 0.02 -0.04 2.34 2.29 3hlsC1 LYS 387 H 0.01 0.68 -0.16 -0.55 8.42 8.39 3hlsC1 LYS 387 HA 0.02 -0.01 0.49 -0.75 4.32 4.06 3hlsC1 LYS 387 HB2 0.01 0.12 0.19 -0.04 1.87 2.15 3hlsC1 LYS 387 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 3hlsC1 LYS 387 HG2 0.01 -0.06 0.04 -0.04 1.46 1.41 3hlsC1 LYS 387 HG3 0.01 0.12 0.02 -0.04 1.46 1.57 3hlsC1 LYS 387 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 3hlsC1 LYS 387 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 3hlsC1 LYS 387 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 3hlsC1 LYS 387 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 3hlsC1 LYS 388 H 0.02 0.52 -0.09 -0.55 8.42 8.32 3hlsC1 LYS 388 HA 0.04 0.01 0.60 -0.75 4.32 4.21 3hlsC1 LYS 388 HB2 0.01 0.16 0.24 -0.04 1.87 2.25 3hlsC1 LYS 388 HB3 0.02 -0.07 0.03 -0.04 1.79 1.73 3hlsC1 LYS 388 HG2 0.02 -0.05 0.06 -0.04 1.46 1.45 3hlsC1 LYS 388 HG3 0.01 0.23 0.08 -0.04 1.46 1.74 3hlsC1 LYS 388 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 3hlsC1 LYS 388 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 3hlsC1 LYS 388 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 3hlsC1 LYS 388 HE3 0.00 0.00 -0.06 -0.04 2.99 2.90 3hlsC1 LYS 389 H 0.02 0.58 -0.01 -0.55 8.42 8.45 3hlsC1 LYS 389 HA 0.02 -0.01 0.50 -0.75 4.32 4.07 3hlsC1 LYS 389 HB2 0.01 0.18 0.18 -0.04 1.87 2.20 3hlsC1 LYS 389 HB3 0.01 -0.04 0.01 -0.04 1.79 1.73 3hlsC1 LYS 389 HG2 0.01 -0.04 0.05 -0.04 1.46 1.43 3hlsC1 LYS 389 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 3hlsC1 LYS 389 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.58 3hlsC1 LYS 389 HD3 0.01 0.03 -0.04 -0.04 1.68 1.63 3hlsC1 LYS 389 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 3hlsC1 LYS 389 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 3hlsC1 THR 390 H 0.02 0.43 -0.25 -0.55 8.28 7.93 3hlsC1 THR 390 HA 0.00 0.02 0.49 -0.75 4.39 4.15 3hlsC1 THR 390 HB 0.02 0.15 0.17 -0.04 4.32 4.61 3hlsC1 THR 390 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 3hlsC1 ASP 391 H 0.05 0.55 -0.06 -0.55 8.40 8.40 3hlsC1 ASP 391 HA 0.11 0.00 0.41 -0.75 4.63 4.40 3hlsC1 ASP 391 HB2 0.09 0.16 0.31 -0.04 2.71 3.23 3hlsC1 ASP 391 HB3 0.21 -0.07 0.03 -0.04 2.70 2.83 3hlsC1 THR 392 H 0.06 0.52 -0.25 -0.55 8.28 8.07 3hlsC1 THR 392 HA 0.10 -0.08 0.40 -0.75 4.39 4.05 3hlsC1 THR 392 HB 0.03 0.14 0.18 -0.04 4.32 4.63 3hlsC1 THR 392 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.11 3hlsC1 LEU 393 H 0.01 0.49 -0.07 -0.55 8.37 8.25 3hlsC1 LEU 393 HA -0.01 -0.00 0.39 -0.75 4.35 3.97 3hlsC1 LEU 393 HB2 -0.01 0.13 0.13 -0.04 1.64 1.84 3hlsC1 LEU 393 HB3 -0.02 -0.05 0.12 -0.04 1.64 1.65 3hlsC1 LEU 393 HG 0.00 0.08 0.10 -0.04 1.64 1.78 3hlsC1 LEU 393 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.87 3hlsC1 LEU 393 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 3hlsC1 LEU 394 H -0.05 0.28 -0.82 -0.55 8.37 7.23 3hlsC1 LEU 394 HA -0.13 0.14 0.94 -0.75 4.35 4.55 3hlsC1 LEU 394 HB2 -0.21 -0.02 0.02 -0.04 1.64 1.39 3hlsC1 LEU 394 HB3 -0.44 0.12 0.21 -0.04 1.64 1.49 3hlsC1 LEU 394 HG -0.78 -0.00 -0.23 -0.04 1.64 0.59 3hlsC1 LEU 394 HD13 -0.18 -0.02 0.01 -0.04 0.93 0.71 3hlsC1 LEU 394 HD23 -0.50 -0.01 -0.02 -0.04 0.89 0.32 3hlsC1 TYR 395 H -0.05 0.72 0.31 -0.55 8.29 8.72 3hlsC1 TYR 395 HA 0.00 0.03 0.34 -0.75 4.56 4.18 3hlsC1 TYR 395 HB2 0.00 -0.00 0.10 -0.04 3.06 3.11 3hlsC1 TYR 395 HB3 0.00 -0.02 0.02 -0.04 2.98 2.94 3hlsC1 TYR 395 HD2 0.00 0.03 0.05 -0.04 7.15 7.18 3hlsC1 TYR 395 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 3hlsC1 SER 396 H 0.09 0.36 0.14 -0.55 8.46 8.51 3hlsC1 SER 396 HA 0.06 0.05 0.45 -0.75 4.49 4.29 3hlsC1 SER 396 HB2 0.03 -0.06 0.09 -0.04 3.95 3.97 3hlsC1 SER 396 HB3 0.05 -0.10 0.14 -0.04 3.93 3.99 3hlsC1 VAL 397 H 0.01 0.20 -0.60 -0.55 8.24 7.29 3hlsC1 VAL 397 HA 0.00 0.06 0.54 -0.75 4.13 3.98 3hlsC1 VAL 397 HB -0.02 0.19 -0.05 -0.04 2.12 2.20 3hlsC1 VAL 397 HG13 -0.01 -0.04 0.01 -0.04 0.97 0.89 3hlsC1 VAL 397 HG23 -0.00 -0.01 -0.05 -0.04 0.95 0.84 3hlsC1 LEU 398 H 0.01 0.23 -0.25 -0.55 8.37 7.81 3hlsC1 LEU 398 HA -0.00 0.07 0.56 -0.75 4.35 4.23 3hlsC1 LEU 398 HB2 0.03 0.09 0.06 -0.04 1.64 1.78 3hlsC1 LEU 398 HB3 0.02 -0.09 0.02 -0.04 1.64 1.54 3hlsC1 LEU 398 HG -0.05 0.29 0.04 -0.04 1.64 1.88 3hlsC1 LEU 398 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.72 3hlsC1 LEU 398 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.79 3hlsC1 PRO 399 HA 0.01 0.17 0.57 -0.51 4.44 4.69 3hlsC1 PRO 399 HB2 0.01 -0.20 0.12 -0.04 2.28 2.17 3hlsC1 PRO 399 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 3hlsC1 PRO 399 HG2 0.00 0.01 0.12 -0.04 2.03 2.13 3hlsC1 PRO 399 HG3 0.00 0.10 0.12 -0.04 2.03 2.21 3hlsC1 PRO 399 HD2 0.01 0.04 0.22 -0.04 3.68 3.90 3hlsC1 PRO 399 HD3 0.00 0.23 0.22 -0.04 3.65 4.06 3hlsC1 PRO 400 HA 0.03 0.16 0.24 -0.51 4.44 4.36 3hlsC1 PRO 400 HB2 0.01 -0.04 0.07 -0.04 2.28 2.28 3hlsC1 PRO 400 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 3hlsC1 PRO 400 HG2 0.01 0.02 0.11 -0.04 2.03 2.12 3hlsC1 PRO 400 HG3 0.01 0.14 0.13 -0.04 2.03 2.27 3hlsC1 PRO 400 HD2 0.01 0.03 0.20 -0.04 3.68 3.88 3hlsC1 PRO 400 HD3 0.01 0.24 0.29 -0.04 3.65 4.15 3hlsC1 SER 401 H 0.01 0.09 -0.23 -0.55 8.46 7.78 3hlsC1 SER 401 HA 0.01 0.11 0.53 -0.75 4.49 4.39 3hlsC1 SER 401 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 3hlsC1 SER 401 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 3hlsC1 VAL 402 H 0.02 0.22 -0.10 -0.55 8.24 7.83 3hlsC1 VAL 402 HA 0.02 0.04 0.48 -0.75 4.13 3.92 3hlsC1 VAL 402 HB 0.02 0.15 0.14 -0.04 2.12 2.38 3hlsC1 VAL 402 HG13 0.02 0.00 -0.07 -0.04 0.97 0.88 3hlsC1 VAL 402 HG23 0.01 -0.02 0.06 -0.04 0.95 0.96 3hlsC1 ALA 403 H 0.05 0.48 -0.21 -0.55 8.40 8.17 3hlsC1 ALA 403 HA 0.15 0.03 0.35 -0.75 4.34 4.11 3hlsC1 ALA 403 HB3 0.12 0.03 0.01 -0.04 1.41 1.54 3hlsC1 ASN 404 H 0.04 0.29 -0.36 -0.55 8.53 7.95 3hlsC1 ASN 404 HA 0.00 0.07 0.51 -0.75 4.76 4.59 3hlsC1 ASN 404 HB2 0.01 0.07 0.13 -0.04 2.88 3.05 3hlsC1 ASN 404 HB3 0.00 -0.04 0.04 -0.04 2.79 2.75 3hlsC1 ASN 404 HD21 0.00 -0.07 0.00 -0.04 7.03 6.92 3hlsC1 ASN 404 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.68 3hlsC1 GLU 405 H 0.03 0.36 -0.16 -0.55 8.60 8.29 3hlsC1 GLU 405 HA 0.01 0.06 0.59 -0.75 4.29 4.19 3hlsC1 GLU 405 HB2 0.02 0.02 0.14 -0.04 2.09 2.23 3hlsC1 GLU 405 HB3 0.02 0.10 0.10 -0.04 1.99 2.17 3hlsC1 GLU 405 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 3hlsC1 GLU 405 HG3 0.01 -0.03 0.06 -0.04 2.34 2.33 3hlsC1 LEU 406 H 0.06 0.34 -0.27 -0.55 8.37 7.95 3hlsC1 LEU 406 HA 0.06 0.02 0.45 -0.75 4.35 4.13 3hlsC1 LEU 406 HB2 0.09 0.03 0.09 -0.04 1.64 1.81 3hlsC1 LEU 406 HB3 0.23 0.21 0.08 -0.04 1.64 2.12 3hlsC1 LEU 406 HG 0.31 -0.01 -0.07 -0.04 1.64 1.83 3hlsC1 LEU 406 HD13 0.05 -0.01 0.05 -0.04 0.93 0.98 3hlsC1 LEU 406 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 3hlsC1 ARG 407 H 0.03 0.19 -0.52 -0.55 8.46 7.61 3hlsC1 ARG 407 HA -0.03 0.07 0.42 -0.75 4.34 4.04 3hlsC1 ARG 407 HB2 -0.04 0.18 0.12 -0.04 1.90 2.11 3hlsC1 ARG 407 HB3 -0.08 -0.07 0.06 -0.04 1.80 1.67 3hlsC1 ARG 407 HG2 -0.16 0.15 0.00 -0.04 1.67 1.62 3hlsC1 ARG 407 HG3 -0.15 -0.06 -0.00 -0.04 1.67 1.42 3hlsC1 ARG 407 HD2 -0.23 -0.04 0.00 -0.04 3.22 2.91 3hlsC1 ARG 407 HD3 -0.29 0.02 -0.02 -0.04 3.22 2.88