============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 3 0.900 74.962 57.593 49.035 -99.200 -91.000 PHE 15 1.000 65.510 40.879 44.042 -99.200 -91.000 TYR 19 0.840 61.650 34.308 43.360 -99.200 -91.000 TYR 50 0.840 38.681 9.084 10.467 -99.200 -91.000 HIS 63 0.900 46.919 3.592 3.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hlsA1 GLY 344 HA2 -0.09 -0.10 0.19 -0.51 4.01 3.50 3hlsA1 GLY 344 HA3 -0.15 -0.00 0.16 -0.51 4.01 3.51 3hlsA1 SER 345 H -0.15 0.03 0.10 -0.55 8.46 7.89 3hlsA1 SER 345 HA -0.16 0.15 0.71 -0.75 4.49 4.43 3hlsA1 SER 345 HB2 -0.09 -0.01 0.11 -0.04 3.95 3.92 3hlsA1 SER 345 HB3 -0.07 -0.05 0.03 -0.04 3.93 3.81 3hlsA1 HIS 346 H -0.01 0.13 0.09 -0.55 8.41 8.07 3hlsA1 HIS 346 HA -0.00 0.25 0.77 -0.75 4.63 4.88 3hlsA1 HIS 346 HB2 -0.01 -0.02 0.06 -0.04 3.26 3.26 3hlsA1 HIS 346 HB3 -0.01 -0.01 0.03 -0.04 3.20 3.17 3hlsA1 HIS 346 HD2 -0.00 -0.05 -0.05 -0.04 6.97 6.82 3hlsA1 HIS 346 HE1 -0.00 0.03 -0.04 -0.04 7.75 7.70 3hlsA1 ALA 348 HA 0.02 0.04 0.26 -0.75 4.34 3.90 3hlsA1 ALA 348 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 3hlsA1 THR 349 H 0.00 0.18 0.15 -0.55 8.28 8.06 3hlsA1 THR 349 HA -0.00 0.10 0.47 -0.75 4.39 4.19 3hlsA1 THR 349 HB -0.00 -0.01 0.12 -0.04 4.32 4.39 3hlsA1 THR 349 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.18 3hlsA1 ARG 350 H -0.00 0.11 -0.12 -0.55 8.46 7.89 3hlsA1 ARG 350 HA -0.01 0.07 0.44 -0.75 4.34 4.09 3hlsA1 ARG 350 HB2 -0.01 0.02 0.10 -0.04 1.90 1.97 3hlsA1 ARG 350 HB3 -0.01 0.02 0.08 -0.04 1.80 1.85 3hlsA1 ARG 350 HG2 -0.01 0.02 -0.21 -0.04 1.67 1.42 3hlsA1 ARG 350 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 3hlsA1 ARG 350 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 3hlsA1 ARG 350 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.18 3hlsA1 ASP 351 H -0.01 0.21 -0.21 -0.55 8.40 7.84 3hlsA1 ASP 351 HA -0.03 0.02 0.38 -0.75 4.63 4.25 3hlsA1 ASP 351 HB2 -0.01 0.23 0.00 -0.04 2.71 2.89 3hlsA1 ASP 351 HB3 -0.02 -0.04 -0.01 -0.04 2.70 2.59 3hlsA1 LEU 352 H -0.02 0.50 -0.14 -0.55 8.37 8.16 3hlsA1 LEU 352 HA -0.05 0.04 0.45 -0.75 4.35 4.03 3hlsA1 LEU 352 HB2 -0.02 0.07 0.09 -0.04 1.64 1.74 3hlsA1 LEU 352 HB3 -0.02 0.07 0.16 -0.04 1.64 1.82 3hlsA1 LEU 352 HG -0.01 -0.01 -0.13 -0.04 1.64 1.44 3hlsA1 LEU 352 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 3hlsA1 LEU 352 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 3hlsA1 VAL 353 H -0.03 0.56 -0.09 -0.55 8.24 8.14 3hlsA1 VAL 353 HA -0.02 0.03 0.46 -0.75 4.13 3.84 3hlsA1 VAL 353 HB -0.02 0.10 0.20 -0.04 2.12 2.37 3hlsA1 VAL 353 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.80 3hlsA1 VAL 353 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 3hlsA1 LEU 354 H -0.04 0.59 -0.07 -0.55 8.37 8.29 3hlsA1 LEU 354 HA -0.04 0.00 0.44 -0.75 4.35 4.00 3hlsA1 LEU 354 HB2 -0.05 0.10 0.14 -0.04 1.64 1.79 3hlsA1 LEU 354 HB3 -0.04 -0.04 0.05 -0.04 1.64 1.56 3hlsA1 LEU 354 HG -0.02 0.17 0.12 -0.04 1.64 1.87 3hlsA1 LEU 354 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 3hlsA1 LEU 354 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 3hlsA1 LEU 355 H -0.11 0.50 -0.25 -0.55 8.37 7.96 3hlsA1 LEU 355 HA -0.27 0.01 0.52 -0.75 4.35 3.86 3hlsA1 LEU 355 HB2 -0.18 0.06 0.13 -0.04 1.64 1.61 3hlsA1 LEU 355 HB3 -0.21 0.12 0.17 -0.04 1.64 1.68 3hlsA1 LEU 355 HG -0.91 -0.03 -0.18 -0.04 1.64 0.49 3hlsA1 LEU 355 HD13 -0.41 -0.02 0.05 -0.04 0.93 0.51 3hlsA1 LEU 355 HD23 -0.13 -0.00 -0.02 -0.04 0.89 0.70 3hlsA1 GLY 356 H -0.14 0.53 -0.09 -0.55 8.43 8.18 3hlsA1 GLY 356 HA2 -0.06 -0.00 0.55 -0.51 4.01 4.00 3hlsA1 GLY 356 HA3 -0.03 0.10 0.35 -0.51 4.01 3.91 3hlsA1 GLU 357 H -0.05 0.48 -0.15 -0.55 8.60 8.33 3hlsA1 GLU 357 HA 0.02 0.02 0.51 -0.75 4.29 4.09 3hlsA1 GLU 357 HB2 -0.03 0.11 0.17 -0.04 2.09 2.30 3hlsA1 GLU 357 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.93 3hlsA1 GLU 357 HG2 -0.01 0.15 0.02 -0.04 2.34 2.45 3hlsA1 GLU 357 HG3 -0.00 -0.03 0.00 -0.04 2.34 2.27 3hlsA1 GLN 358 H -0.09 0.54 -0.08 -0.55 8.47 8.29 3hlsA1 GLN 358 HA 0.01 0.01 0.56 -0.75 4.36 4.18 3hlsA1 GLN 358 HB2 -0.19 0.13 0.25 -0.04 2.15 2.30 3hlsA1 GLN 358 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.96 3hlsA1 GLN 358 HG2 -0.07 0.19 0.07 -0.04 2.40 2.55 3hlsA1 GLN 358 HG3 -0.05 -0.03 0.03 -0.04 2.39 2.30 3hlsA1 GLN 358 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 3hlsA1 GLN 358 HE22 0.00 0.00 0.03 -0.04 7.69 7.69 3hlsA1 PHE 359 H -0.04 0.56 -0.13 -0.55 8.34 8.17 3hlsA1 PHE 359 HA -0.09 0.02 0.42 -0.75 4.62 4.22 3hlsA1 PHE 359 HB2 0.04 0.14 0.20 -0.04 3.15 3.49 3hlsA1 PHE 359 HB3 0.03 -0.05 0.03 -0.04 3.06 3.03 3hlsA1 PHE 359 HD2 -0.02 -0.04 -0.03 -0.04 7.28 7.15 3hlsA1 PHE 359 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.29 3hlsA1 PHE 359 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 3hlsA1 ARG 360 H 0.16 0.44 -0.14 -0.55 8.46 8.37 3hlsA1 ARG 360 HA 0.30 0.04 0.64 -0.75 4.34 4.56 3hlsA1 ARG 360 HB2 0.11 -0.04 0.08 -0.04 1.90 2.01 3hlsA1 ARG 360 HB3 0.15 0.00 0.10 -0.04 1.80 2.01 3hlsA1 ARG 360 HG2 0.08 0.13 0.22 -0.04 1.67 2.06 3hlsA1 ARG 360 HG3 0.06 -0.03 0.01 -0.04 1.67 1.66 3hlsA1 ARG 360 HD2 0.08 0.15 -0.04 -0.04 3.22 3.38 3hlsA1 ARG 360 HD3 0.04 -0.06 -0.07 -0.04 3.22 3.09 3hlsA1 GLU 361 H 0.08 0.52 -0.14 -0.55 8.60 8.52 3hlsA1 GLU 361 HA 0.05 0.02 0.50 -0.75 4.29 4.11 3hlsA1 GLU 361 HB2 0.04 0.11 0.22 -0.04 2.09 2.41 3hlsA1 GLU 361 HB3 0.03 -0.05 0.03 -0.04 1.99 1.96 3hlsA1 GLU 361 HG2 0.03 0.22 0.09 -0.04 2.34 2.64 3hlsA1 GLU 361 HG3 0.02 -0.05 0.03 -0.04 2.34 2.30 3hlsA1 GLU 362 H 0.05 0.50 -0.19 -0.55 8.60 8.41 3hlsA1 GLU 362 HA 0.00 0.02 0.50 -0.75 4.29 4.06 3hlsA1 GLU 362 HB2 -0.07 0.14 0.19 -0.04 2.09 2.31 3hlsA1 GLU 362 HB3 -0.11 -0.06 0.04 -0.04 1.99 1.82 3hlsA1 GLU 362 HG2 0.00 -0.06 0.04 -0.04 2.34 2.28 3hlsA1 GLU 362 HG3 0.04 0.19 0.09 -0.04 2.34 2.63 3hlsA1 TYR 363 H 0.03 0.55 -0.01 -0.55 8.29 8.31 3hlsA1 TYR 363 HA 0.00 -0.00 0.55 -0.75 4.56 4.35 3hlsA1 TYR 363 HB2 0.03 0.10 0.20 -0.04 3.06 3.35 3hlsA1 TYR 363 HB3 0.01 -0.03 -0.01 -0.04 2.98 2.91 3hlsA1 TYR 363 HD2 0.01 -0.02 -0.00 -0.04 7.15 7.10 3hlsA1 TYR 363 HE2 -0.04 -0.02 -0.01 -0.04 6.85 6.75 3hlsA1 LYS 364 H 0.12 0.53 -0.25 -0.55 8.42 8.27 3hlsA1 LYS 364 HA 0.07 0.01 0.50 -0.75 4.32 4.14 3hlsA1 LYS 364 HB2 0.05 0.21 0.18 -0.04 1.87 2.27 3hlsA1 LYS 364 HB3 0.04 -0.06 0.04 -0.04 1.79 1.77 3hlsA1 LYS 364 HG2 0.05 -0.06 0.06 -0.04 1.46 1.47 3hlsA1 LYS 364 HG3 0.07 0.18 0.07 -0.04 1.46 1.74 3hlsA1 LYS 364 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 3hlsA1 LYS 364 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 3hlsA1 LYS 364 HE2 0.04 0.04 0.03 -0.04 2.99 3.06 3hlsA1 LYS 364 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 3hlsA1 LEU 365 H 0.04 0.35 -0.28 -0.55 8.37 7.94 3hlsA1 LEU 365 HA 0.02 0.06 0.59 -0.75 4.35 4.26 3hlsA1 LEU 365 HB2 0.01 0.14 0.23 -0.04 1.64 1.98 3hlsA1 LEU 365 HB3 0.01 -0.05 0.05 -0.04 1.64 1.61 3hlsA1 LEU 365 HG 0.02 0.08 0.05 -0.04 1.64 1.75 3hlsA1 LEU 365 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 3hlsA1 LEU 365 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 3hlsA1 THR 366 H 0.04 0.54 0.06 -0.55 8.28 8.37 3hlsA1 THR 366 HA 0.02 0.03 0.51 -0.75 4.39 4.20 3hlsA1 THR 366 HB 0.04 -0.04 0.09 -0.04 4.32 4.37 3hlsA1 THR 366 HG23 -0.02 0.06 0.05 -0.04 1.22 1.27 3hlsA1 GLN 367 H 0.07 0.53 -0.25 -0.55 8.47 8.28 3hlsA1 GLN 367 HA 0.03 -0.00 0.57 -0.75 4.36 4.20 3hlsA1 GLN 367 HB2 0.05 0.05 0.13 -0.04 2.15 2.34 3hlsA1 GLN 367 HB3 0.04 0.13 0.14 -0.04 2.02 2.29 3hlsA1 GLN 367 HG2 0.02 0.01 -0.11 -0.04 2.40 2.28 3hlsA1 GLN 367 HG3 0.01 -0.05 0.07 -0.04 2.39 2.38 3hlsA1 GLN 367 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.90 3hlsA1 GLN 367 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.63 3hlsA1 GLU 368 H 0.03 0.38 -0.17 -0.55 8.60 8.29 3hlsA1 GLU 368 HA 0.01 0.04 0.63 -0.75 4.29 4.22 3hlsA1 GLU 368 HB2 0.02 0.01 0.18 -0.04 2.09 2.25 3hlsA1 GLU 368 HB3 0.02 0.11 0.22 -0.04 1.99 2.30 3hlsA1 GLU 368 HG2 0.01 0.01 -0.07 -0.04 2.34 2.25 3hlsA1 GLU 368 HG3 0.01 -0.04 0.09 -0.04 2.34 2.36 3hlsA1 LEU 369 H 0.02 0.40 -0.15 -0.55 8.37 8.09 3hlsA1 LEU 369 HA 0.01 0.01 0.46 -0.75 4.35 4.08 3hlsA1 LEU 369 HB2 0.01 0.10 0.20 -0.04 1.64 1.91 3hlsA1 LEU 369 HB3 0.01 -0.08 0.03 -0.04 1.64 1.56 3hlsA1 LEU 369 HG 0.01 0.18 0.04 -0.04 1.64 1.83 3hlsA1 LEU 369 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.84 3hlsA1 LEU 369 HD23 0.01 -0.02 0.01 -0.04 0.89 0.84 3hlsA1 GLU 370 H 0.02 0.48 -0.19 -0.55 8.60 8.37 3hlsA1 GLU 370 HA 0.01 -0.02 0.36 -0.75 4.29 3.88 3hlsA1 GLU 370 HB2 0.02 0.15 0.21 -0.04 2.09 2.42 3hlsA1 GLU 370 HB3 0.01 -0.08 0.15 -0.04 1.99 2.02 3hlsA1 GLU 370 HG2 0.01 -0.08 0.04 -0.04 2.34 2.28 3hlsA1 GLU 370 HG3 0.02 0.10 0.08 -0.04 2.34 2.50 3hlsA1 LEU 372 HA 0.00 -0.11 0.37 -0.75 4.35 3.85 3hlsA1 LEU 372 HB2 0.01 0.11 0.14 -0.04 1.64 1.85 3hlsA1 LEU 372 HB3 0.00 -0.09 0.02 -0.04 1.64 1.53 3hlsA1 LEU 372 HG 0.01 0.17 0.17 -0.04 1.64 1.94 3hlsA1 LEU 372 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 3hlsA1 LEU 372 HD23 0.00 -0.03 0.07 -0.04 0.89 0.88 3hlsA1 THR 373 H 0.01 0.65 -0.72 -0.55 8.28 7.67 3hlsA1 THR 373 HA 0.00 -0.02 0.52 -0.75 4.39 4.14 3hlsA1 THR 373 HB 0.01 0.08 0.14 -0.04 4.32 4.50 3hlsA1 THR 373 HG23 0.00 -0.03 0.00 -0.04 1.22 1.15 3hlsA1 ASP 374 H 0.00 0.73 0.38 -0.55 8.40 8.96 3hlsA1 ASP 374 HA 0.00 0.02 0.57 -0.75 4.63 4.47 3hlsA1 ASP 374 HB2 0.00 0.04 0.06 -0.04 2.71 2.78 3hlsA1 ASP 374 HB3 0.00 -0.06 -0.01 -0.04 2.70 2.60 3hlsA1 ARG 375 H 0.00 0.23 -0.21 -0.55 8.46 7.93 3hlsA1 ARG 375 HA 0.00 0.01 0.47 -0.75 4.34 4.07 3hlsA1 ARG 375 HB2 0.00 0.20 0.11 -0.04 1.90 2.17 3hlsA1 ARG 375 HB3 0.00 -0.04 0.01 -0.04 1.80 1.74 3hlsA1 ARG 375 HG2 0.00 -0.07 -0.00 -0.04 1.67 1.57 3hlsA1 ARG 375 HG3 0.00 0.09 0.04 -0.04 1.67 1.76 3hlsA1 ARG 375 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 3hlsA1 ARG 375 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 3hlsA1 LEU 376 H 0.00 0.63 -0.05 -0.55 8.37 8.41 3hlsA1 LEU 376 HA 0.00 0.00 0.59 -0.75 4.35 4.19 3hlsA1 LEU 376 HB2 0.00 0.16 0.27 -0.04 1.64 2.03 3hlsA1 LEU 376 HB3 0.00 -0.06 -0.00 -0.04 1.64 1.54 3hlsA1 LEU 376 HG 0.00 0.13 0.07 -0.04 1.64 1.81 3hlsA1 LEU 376 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 3hlsA1 LEU 376 HD23 0.00 -0.02 0.05 -0.04 0.89 0.87 3hlsA1 GLN 377 H 0.00 0.56 -0.13 -0.55 8.47 8.35 3hlsA1 GLN 377 HA 0.00 0.01 0.49 -0.75 4.36 4.10 3hlsA1 GLN 377 HB2 0.00 0.17 0.23 -0.04 2.15 2.51 3hlsA1 GLN 377 HB3 0.00 -0.02 0.03 -0.04 2.02 1.99 3hlsA1 GLN 377 HG2 0.00 -0.05 0.08 -0.04 2.40 2.39 3hlsA1 GLN 377 HG3 0.00 -0.01 0.03 -0.04 2.39 2.37 3hlsA1 GLN 377 HE21 0.00 -0.01 0.00 -0.04 6.97 6.93 3hlsA1 GLN 377 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 3hlsA1 LEU 378 H 0.00 0.57 -0.03 -0.55 8.37 8.37 3hlsA1 LEU 378 HA 0.00 0.01 0.58 -0.75 4.35 4.19 3hlsA1 LEU 378 HB2 0.00 0.20 0.21 -0.04 1.64 2.01 3hlsA1 LEU 378 HB3 0.00 0.05 0.03 -0.04 1.64 1.68 3hlsA1 LEU 378 HG 0.00 -0.03 0.01 -0.04 1.64 1.58 3hlsA1 LEU 378 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 3hlsA1 LEU 378 HD23 0.00 0.00 -0.03 -0.04 0.89 0.82 3hlsA1 THR 379 H 0.00 0.65 -0.13 -0.55 8.28 8.26 3hlsA1 THR 379 HA 0.00 0.01 0.60 -0.75 4.39 4.25 3hlsA1 THR 379 HB 0.00 0.09 0.17 -0.04 4.32 4.54 3hlsA1 THR 379 HG23 0.00 -0.03 0.01 -0.04 1.22 1.16 3hlsA1 LEU 380 H 0.00 0.61 -0.06 -0.55 8.37 8.37 3hlsA1 LEU 380 HA 0.00 0.02 0.53 -0.75 4.35 4.14 3hlsA1 LEU 380 HB2 0.00 0.11 0.21 -0.04 1.64 1.92 3hlsA1 LEU 380 HB3 0.00 -0.05 0.03 -0.04 1.64 1.58 3hlsA1 LEU 380 HG 0.00 0.13 0.10 -0.04 1.64 1.83 3hlsA1 LEU 380 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 3hlsA1 LEU 380 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 3hlsA1 ARG 381 H 0.00 0.54 -0.14 -0.55 8.46 8.31 3hlsA1 ARG 381 HA 0.00 0.00 0.50 -0.75 4.34 4.09 3hlsA1 ARG 381 HB2 0.00 0.06 0.16 -0.04 1.90 2.08 3hlsA1 ARG 381 HB3 0.00 0.14 0.19 -0.04 1.80 2.09 3hlsA1 ARG 381 HG2 0.00 0.00 -0.00 -0.04 1.67 1.63 3hlsA1 ARG 381 HG3 0.00 -0.05 -0.12 -0.04 1.67 1.46 3hlsA1 ARG 381 HD2 0.00 0.02 0.04 -0.04 3.22 3.25 3hlsA1 ARG 381 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 3hlsA1 ALA 382 H 0.00 0.47 -0.19 -0.55 8.40 8.13 3hlsA1 ALA 382 HA 0.00 0.02 0.57 -0.75 4.34 4.18 3hlsA1 ALA 382 HB3 0.00 0.03 0.13 -0.04 1.41 1.54 3hlsA1 LEU 383 H 0.00 0.52 -0.19 -0.55 8.37 8.16 3hlsA1 LEU 383 HA -0.00 0.00 0.53 -0.75 4.35 4.13 3hlsA1 LEU 383 HB2 -0.00 0.03 0.13 -0.04 1.64 1.76 3hlsA1 LEU 383 HB3 -0.00 0.15 0.21 -0.04 1.64 1.96 3hlsA1 LEU 383 HG -0.00 -0.02 -0.17 -0.04 1.64 1.41 3hlsA1 LEU 383 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.92 3hlsA1 LEU 383 HD23 -0.00 -0.00 0.00 -0.04 0.89 0.85 3hlsA1 GLU 384 H 0.00 0.59 -0.04 -0.55 8.60 8.61 3hlsA1 GLU 384 HA 0.00 0.01 0.54 -0.75 4.29 4.08 3hlsA1 GLU 384 HB2 0.00 0.03 0.14 -0.04 2.09 2.22 3hlsA1 GLU 384 HB3 0.00 0.13 0.20 -0.04 1.99 2.29 3hlsA1 GLU 384 HG2 0.00 0.00 -0.14 -0.04 2.34 2.16 3hlsA1 GLU 384 HG3 0.00 -0.05 0.05 -0.04 2.34 2.30 3hlsA1 ASP 385 H 0.00 0.54 -0.16 -0.55 8.40 8.23 3hlsA1 ASP 385 HA 0.00 0.00 0.46 -0.75 4.63 4.34 3hlsA1 ASP 385 HB2 0.00 0.14 0.22 -0.04 2.71 3.03 3hlsA1 ASP 385 HB3 0.00 -0.06 0.04 -0.04 2.70 2.64 3hlsA1 GLU 386 H 0.00 0.58 -0.09 -0.55 8.60 8.55 3hlsA1 GLU 386 HA 0.00 0.01 0.57 -0.75 4.29 4.12 3hlsA1 GLU 386 HB2 -0.00 0.13 0.17 -0.04 2.09 2.34 3hlsA1 GLU 386 HB3 -0.00 0.06 0.11 -0.04 1.99 2.12 3hlsA1 GLU 386 HG2 -0.00 -0.00 0.02 -0.04 2.34 2.31 3hlsA1 GLU 386 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.26 3hlsA1 LYS 387 H -0.00 0.70 -0.07 -0.55 8.42 8.49 3hlsA1 LYS 387 HA -0.01 -0.02 0.49 -0.75 4.32 4.03 3hlsA1 LYS 387 HB2 -0.00 0.12 0.23 -0.04 1.87 2.18 3hlsA1 LYS 387 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.72 3hlsA1 LYS 387 HG2 -0.01 -0.07 0.06 -0.04 1.46 1.40 3hlsA1 LYS 387 HG3 -0.00 0.15 0.08 -0.04 1.46 1.64 3hlsA1 LYS 387 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.60 3hlsA1 LYS 387 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 3hlsA1 LYS 387 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 3hlsA1 LYS 387 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3hlsA1 LYS 388 H 0.00 0.48 -0.21 -0.55 8.42 8.14 3hlsA1 LYS 388 HA 0.02 0.04 0.59 -0.75 4.32 4.21 3hlsA1 LYS 388 HB2 0.02 -0.04 0.12 -0.04 1.87 1.93 3hlsA1 LYS 388 HB3 0.01 0.10 0.13 -0.04 1.79 1.99 3hlsA1 LYS 388 HG2 0.01 0.04 -0.16 -0.04 1.46 1.32 3hlsA1 LYS 388 HG3 0.02 -0.06 -0.03 -0.04 1.46 1.35 3hlsA1 LYS 388 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 3hlsA1 LYS 388 HD3 0.01 0.12 0.19 -0.04 1.68 1.96 3hlsA1 LYS 388 HE2 0.01 -0.05 0.02 -0.04 2.99 2.92 3hlsA1 LYS 388 HE3 0.01 -0.07 0.06 -0.04 2.99 2.95 3hlsA1 LYS 389 H 0.00 0.35 -0.21 -0.55 8.42 8.02 3hlsA1 LYS 389 HA 0.01 0.05 0.61 -0.75 4.32 4.23 3hlsA1 LYS 389 HB2 0.00 0.15 0.19 -0.04 1.87 2.17 3hlsA1 LYS 389 HB3 0.00 -0.05 0.03 -0.04 1.79 1.74 3hlsA1 LYS 389 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 3hlsA1 LYS 389 HG3 0.01 0.06 0.09 -0.04 1.46 1.58 3hlsA1 LYS 389 HD2 0.00 0.04 0.05 -0.04 1.69 1.75 3hlsA1 LYS 389 HD3 0.00 -0.04 0.03 -0.04 1.68 1.63 3hlsA1 LYS 389 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 3hlsA1 LYS 389 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 3hlsA1 THR 390 H -0.01 0.52 -0.04 -0.55 8.28 8.21 3hlsA1 THR 390 HA -0.01 0.03 0.47 -0.75 4.39 4.12 3hlsA1 THR 390 HB -0.02 0.12 0.12 -0.04 4.32 4.49 3hlsA1 THR 390 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.11 3hlsA1 ASP 391 H -0.02 0.48 -0.20 -0.55 8.40 8.11 3hlsA1 ASP 391 HA -0.13 0.02 0.41 -0.75 4.63 4.17 3hlsA1 ASP 391 HB2 -0.02 0.21 0.18 -0.04 2.71 3.04 3hlsA1 ASP 391 HB3 0.02 0.06 0.15 -0.04 2.70 2.89 3hlsA1 THR 392 H 0.03 0.55 -0.10 -0.55 8.28 8.21 3hlsA1 THR 392 HA 0.16 -0.00 0.44 -0.75 4.39 4.24 3hlsA1 THR 392 HB 0.03 0.11 0.18 -0.04 4.32 4.61 3hlsA1 THR 392 HG23 0.04 -0.02 -0.06 -0.04 1.22 1.14 3hlsA1 LEU 393 H 0.01 0.46 -0.30 -0.55 8.37 7.98 3hlsA1 LEU 393 HA 0.02 -0.00 0.40 -0.75 4.35 4.01 3hlsA1 LEU 393 HB2 -0.00 0.19 0.20 -0.04 1.64 1.98 3hlsA1 LEU 393 HB3 -0.01 0.08 0.04 -0.04 1.64 1.70 3hlsA1 LEU 393 HG 0.00 -0.03 0.04 -0.04 1.64 1.61 3hlsA1 LEU 393 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 3hlsA1 LEU 393 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.83 3hlsA1 LEU 394 H -0.05 0.45 -0.19 -0.55 8.37 8.03 3hlsA1 LEU 394 HA -0.04 0.02 0.51 -0.75 4.35 4.09 3hlsA1 LEU 394 HB2 -0.18 0.12 0.20 -0.04 1.64 1.74 3hlsA1 LEU 394 HB3 -0.16 -0.06 0.00 -0.04 1.64 1.39 3hlsA1 LEU 394 HG -0.05 0.03 0.04 -0.04 1.64 1.61 3hlsA1 LEU 394 HD13 -0.08 -0.02 -0.07 -0.04 0.93 0.72 3hlsA1 LEU 394 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 3hlsA1 TYR 395 H -0.04 0.56 -0.01 -0.55 8.29 8.25 3hlsA1 TYR 395 HA -0.00 0.02 0.60 -0.75 4.56 4.43 3hlsA1 TYR 395 HB2 -0.00 0.09 0.15 -0.04 3.06 3.26 3hlsA1 TYR 395 HB3 -0.01 -0.05 -0.03 -0.04 2.98 2.85 3hlsA1 TYR 395 HD2 -0.00 -0.04 -0.03 -0.04 7.15 7.04 3hlsA1 TYR 395 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72 3hlsA1 SER 396 H 0.10 0.50 -0.19 -0.55 8.46 8.32 3hlsA1 SER 396 HA 0.06 -0.01 0.28 -0.75 4.49 4.06 3hlsA1 SER 396 HB2 0.03 -0.10 0.08 -0.04 3.95 3.92 3hlsA1 SER 396 HB3 0.05 0.23 0.16 -0.04 3.93 4.32 3hlsA1 VAL 397 H 0.04 0.25 -0.43 -0.55 8.24 7.54 3hlsA1 VAL 397 HA 0.02 0.09 0.65 -0.75 4.13 4.13 3hlsA1 VAL 397 HB 0.01 -0.08 0.10 -0.04 2.12 2.11 3hlsA1 VAL 397 HG13 0.01 0.01 0.01 -0.04 0.97 0.96 3hlsA1 VAL 397 HG23 0.01 0.02 0.01 -0.04 0.95 0.94 3hlsA1 LEU 398 H 0.05 0.37 -0.29 -0.55 8.37 7.95 3hlsA1 LEU 398 HA 0.03 0.07 0.63 -0.75 4.35 4.32 3hlsA1 LEU 398 HB2 0.08 0.14 0.05 -0.04 1.64 1.87 3hlsA1 LEU 398 HB3 0.05 -0.09 0.04 -0.04 1.64 1.60 3hlsA1 LEU 398 HG 0.05 0.15 0.06 -0.04 1.64 1.86 3hlsA1 LEU 398 HD13 0.14 -0.03 -0.00 -0.04 0.93 0.99 3hlsA1 LEU 398 HD23 0.03 -0.03 -0.00 -0.04 0.89 0.85 3hlsA1 PRO 399 HA 0.01 0.16 0.57 -0.51 4.44 4.67 3hlsA1 PRO 399 HB2 0.02 -0.20 0.10 -0.04 2.28 2.16 3hlsA1 PRO 399 HB3 0.01 0.05 0.13 -0.04 2.02 2.18 3hlsA1 PRO 399 HG2 0.01 0.01 0.12 -0.04 2.03 2.14 3hlsA1 PRO 399 HG3 0.01 0.10 0.12 -0.04 2.03 2.22 3hlsA1 PRO 399 HD2 0.02 0.03 0.24 -0.04 3.68 3.94 3hlsA1 PRO 399 HD3 0.02 0.25 0.24 -0.04 3.65 4.11 3hlsA1 PRO 400 HA 0.00 0.15 0.27 -0.51 4.44 4.35 3hlsA1 PRO 400 HB2 -0.00 -0.03 0.06 -0.04 2.28 2.27 3hlsA1 PRO 400 HB3 -0.01 0.05 0.08 -0.04 2.02 2.11 3hlsA1 PRO 400 HG2 0.00 0.02 0.10 -0.04 2.03 2.12 3hlsA1 PRO 400 HG3 0.00 0.14 0.12 -0.04 2.03 2.25 3hlsA1 PRO 400 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 3hlsA1 PRO 400 HD3 0.01 0.23 0.29 -0.04 3.65 4.14 3hlsA1 SER 401 H 0.01 0.10 -0.24 -0.55 8.46 7.79 3hlsA1 SER 401 HA 0.01 0.07 0.37 -0.75 4.49 4.19 3hlsA1 SER 401 HB2 0.01 0.04 0.03 -0.04 3.95 3.99 3hlsA1 SER 401 HB3 0.01 0.01 0.08 -0.04 3.93 3.98 3hlsA1 VAL 402 H 0.02 0.16 -0.16 -0.55 8.24 7.71 3hlsA1 VAL 402 HA 0.03 0.02 0.42 -0.75 4.13 3.85 3hlsA1 VAL 402 HB 0.04 0.14 0.11 -0.04 2.12 2.36 3hlsA1 VAL 402 HG13 0.04 0.00 -0.03 -0.04 0.97 0.94 3hlsA1 VAL 402 HG23 0.02 -0.02 0.07 -0.04 0.95 0.98 3hlsA1 ALA 403 H 0.04 0.43 -0.19 -0.55 8.40 8.13 3hlsA1 ALA 403 HA 0.13 0.02 0.42 -0.75 4.34 4.15 3hlsA1 ALA 403 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 3hlsA1 ASN 404 H -0.03 0.66 -0.04 -0.55 8.53 8.58 3hlsA1 ASN 404 HA -0.10 -0.00 0.45 -0.75 4.76 4.35 3hlsA1 ASN 404 HB2 -0.03 0.11 0.13 -0.04 2.88 3.06 3hlsA1 ASN 404 HB3 0.00 0.09 0.11 -0.04 2.79 2.96 3hlsA1 ASN 404 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.93 3hlsA1 ASN 404 HD22 -0.00 -0.03 -0.03 -0.04 7.74 7.64 3hlsA1 GLU 405 H 0.02 0.55 -0.18 -0.55 8.60 8.44 3hlsA1 GLU 405 HA 0.08 -0.01 0.46 -0.75 4.29 4.07 3hlsA1 GLU 405 HB2 0.04 -0.07 0.10 -0.04 2.09 2.12 3hlsA1 GLU 405 HB3 0.03 0.12 0.24 -0.04 1.99 2.34 3hlsA1 GLU 405 HG2 0.03 -0.07 -0.01 -0.04 2.34 2.25 3hlsA1 GLU 405 HG3 0.04 0.05 -0.26 -0.04 2.34 2.13 3hlsA1 LEU 406 H 0.06 0.59 -0.00 -0.55 8.37 8.46 3hlsA1 LEU 406 HA 0.08 0.01 0.53 -0.75 4.35 4.21 3hlsA1 LEU 406 HB2 0.17 0.12 0.17 -0.04 1.64 2.06 3hlsA1 LEU 406 HB3 0.23 -0.03 -0.03 -0.04 1.64 1.77 3hlsA1 LEU 406 HG 0.08 -0.04 0.04 -0.04 1.64 1.67 3hlsA1 LEU 406 HD13 0.06 0.02 -0.01 -0.04 0.93 0.96 3hlsA1 LEU 406 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.90 3hlsA1 ARG 407 H -0.04 0.45 -0.29 -0.55 8.46 8.03 3hlsA1 ARG 407 HA -0.04 0.00 0.38 -0.75 4.34 3.92 3hlsA1 ARG 407 HB2 -0.18 0.13 0.16 -0.04 1.90 1.97 3hlsA1 ARG 407 HB3 -0.21 -0.08 0.03 -0.04 1.80 1.50 3hlsA1 ARG 407 HG2 -0.47 -0.06 0.02 -0.04 1.67 1.12 3hlsA1 ARG 407 HG3 -0.64 0.11 -0.01 -0.04 1.67 1.09 3hlsA1 ARG 407 HD2 -0.32 -0.02 -0.15 -0.04 3.22 2.69 3hlsA1 ARG 407 HD3 -0.26 -0.03 -0.02 -0.04 3.22 2.86 3hlsA1 HIS 408 H 0.07 0.33 -0.45 -0.55 8.41 7.81 3hlsA1 HIS 408 HA -0.01 0.09 0.56 -0.75 4.63 4.51 3hlsA1 HIS 408 HB2 -0.00 0.17 0.11 -0.04 3.26 3.50 3hlsA1 HIS 408 HB3 -0.00 -0.06 0.07 -0.04 3.20 3.17 3hlsA1 HIS 408 HD2 -0.01 0.03 -0.03 -0.04 6.97 6.91 3hlsA1 HIS 408 HE1 -0.01 -0.04 -0.00 -0.04 7.75 7.65