============================================================================= 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 24.250 -18.545 9.417 -99.200 -91.000 PHE 14 1.000 40.388 -14.390 12.152 -99.200 -91.000 TYR 18 0.840 47.978 -15.866 15.103 -99.200 -91.000 TYR 49 0.840 73.629 4.258 51.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hlsH1 SER 345 HA 0.06 -0.09 0.21 -0.75 4.49 3.91 3hlsH1 SER 345 HB2 0.02 -0.00 0.05 -0.04 3.95 3.98 3hlsH1 SER 345 HB3 0.00 0.01 0.00 -0.04 3.93 3.90 3hlsH1 HIS 346 H 0.17 0.08 0.03 -0.55 8.41 8.15 3hlsH1 HIS 346 HA 0.00 0.24 0.67 -0.75 4.63 4.79 3hlsH1 HIS 346 HB2 0.01 -0.02 0.10 -0.04 3.26 3.31 3hlsH1 HIS 346 HB3 0.00 0.01 0.09 -0.04 3.20 3.26 3hlsH1 HIS 346 HD2 0.00 -0.01 -0.08 -0.04 6.97 6.84 3hlsH1 HIS 346 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 3hlsH1 ALA 348 HA 0.00 0.01 0.26 -0.75 4.34 3.85 3hlsH1 ALA 348 HB3 -0.00 0.00 0.05 -0.04 1.41 1.42 3hlsH1 THR 349 H -0.00 0.18 0.13 -0.55 8.28 8.04 3hlsH1 THR 349 HA -0.00 0.07 0.28 -0.75 4.39 3.98 3hlsH1 THR 349 HB -0.00 -0.02 0.15 -0.04 4.32 4.41 3hlsH1 THR 349 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.13 3hlsH1 ARG 350 H -0.01 0.00 -0.05 -0.55 8.46 7.85 3hlsH1 ARG 350 HA -0.01 0.06 0.43 -0.75 4.34 4.06 3hlsH1 ARG 350 HB2 -0.01 0.05 -0.01 -0.04 1.90 1.88 3hlsH1 ARG 350 HB3 -0.01 0.03 0.10 -0.04 1.80 1.89 3hlsH1 ARG 350 HG2 -0.01 -0.08 -0.07 -0.04 1.67 1.46 3hlsH1 ARG 350 HG3 -0.01 0.07 -0.02 -0.04 1.67 1.67 3hlsH1 ARG 350 HD2 -0.00 0.07 0.01 -0.04 3.22 3.26 3hlsH1 ARG 350 HD3 -0.01 0.04 0.04 -0.04 3.22 3.25 3hlsH1 ASP 351 H -0.01 0.36 -0.38 -0.55 8.40 7.81 3hlsH1 ASP 351 HA -0.03 0.03 0.57 -0.75 4.63 4.44 3hlsH1 ASP 351 HB2 -0.01 0.30 0.14 -0.04 2.71 3.10 3hlsH1 ASP 351 HB3 -0.02 -0.02 0.03 -0.04 2.70 2.65 3hlsH1 LEU 352 H -0.02 0.44 0.05 -0.55 8.37 8.29 3hlsH1 LEU 352 HA -0.06 0.05 0.60 -0.75 4.35 4.19 3hlsH1 LEU 352 HB2 -0.02 0.11 0.13 -0.04 1.64 1.81 3hlsH1 LEU 352 HB3 -0.02 -0.03 0.02 -0.04 1.64 1.57 3hlsH1 LEU 352 HG -0.00 0.06 -0.06 -0.04 1.64 1.59 3hlsH1 LEU 352 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.89 3hlsH1 LEU 352 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 3hlsH1 VAL 353 H -0.04 0.44 -0.27 -0.55 8.24 7.82 3hlsH1 VAL 353 HA -0.05 0.05 0.44 -0.75 4.13 3.82 3hlsH1 VAL 353 HB -0.03 0.13 0.13 -0.04 2.12 2.31 3hlsH1 VAL 353 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 3hlsH1 VAL 353 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.90 3hlsH1 LEU 354 H -0.05 0.43 -0.03 -0.55 8.37 8.17 3hlsH1 LEU 354 HA -0.05 0.03 0.53 -0.75 4.35 4.10 3hlsH1 LEU 354 HB2 -0.05 0.09 0.24 -0.04 1.64 1.87 3hlsH1 LEU 354 HB3 -0.05 -0.02 0.05 -0.04 1.64 1.57 3hlsH1 LEU 354 HG -0.03 0.14 0.12 -0.04 1.64 1.83 3hlsH1 LEU 354 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 3hlsH1 LEU 354 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.85 3hlsH1 LEU 355 H -0.14 0.45 -0.33 -0.55 8.37 7.80 3hlsH1 LEU 355 HA -0.31 0.01 0.45 -0.75 4.35 3.75 3hlsH1 LEU 355 HB2 -0.17 0.27 0.24 -0.04 1.64 1.93 3hlsH1 LEU 355 HB3 -0.36 0.06 0.11 -0.04 1.64 1.40 3hlsH1 LEU 355 HG -0.38 -0.03 0.01 -0.04 1.64 1.20 3hlsH1 LEU 355 HD13 -0.10 -0.01 0.03 -0.04 0.93 0.81 3hlsH1 LEU 355 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 3hlsH1 GLY 356 H -0.23 0.65 0.01 -0.55 8.43 8.32 3hlsH1 GLY 356 HA2 -0.21 -0.01 0.54 -0.51 4.01 3.83 3hlsH1 GLY 356 HA3 -0.09 0.08 0.34 -0.51 4.01 3.82 3hlsH1 GLU 357 H -0.11 0.47 -0.34 -0.55 8.60 8.08 3hlsH1 GLU 357 HA 0.00 0.03 0.60 -0.75 4.29 4.17 3hlsH1 GLU 357 HB2 -0.04 0.14 0.22 -0.04 2.09 2.37 3hlsH1 GLU 357 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.95 3hlsH1 GLU 357 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 3hlsH1 GLU 357 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.30 3hlsH1 GLN 358 H -0.12 0.44 -0.08 -0.55 8.47 8.17 3hlsH1 GLN 358 HA 0.02 0.03 0.59 -0.75 4.36 4.25 3hlsH1 GLN 358 HB2 -0.14 0.13 0.22 -0.04 2.15 2.32 3hlsH1 GLN 358 HB3 0.05 -0.03 -0.00 -0.04 2.02 1.99 3hlsH1 GLN 358 HG2 -0.03 0.05 0.06 -0.04 2.40 2.43 3hlsH1 GLN 358 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.35 3hlsH1 GLN 358 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 3hlsH1 GLN 358 HE22 0.04 0.01 0.02 -0.04 7.69 7.72 3hlsH1 PHE 359 H -0.11 0.49 -0.10 -0.55 8.34 8.06 3hlsH1 PHE 359 HA -0.05 0.03 0.42 -0.75 4.62 4.27 3hlsH1 PHE 359 HB2 0.05 0.07 0.17 -0.04 3.15 3.40 3hlsH1 PHE 359 HB3 -0.02 -0.05 0.06 -0.04 3.06 3.01 3hlsH1 PHE 359 HD2 -0.00 -0.05 -0.05 -0.04 7.28 7.14 3hlsH1 PHE 359 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.28 3hlsH1 PHE 359 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 3hlsH1 ARG 360 H 0.16 0.50 -0.24 -0.55 8.46 8.33 3hlsH1 ARG 360 HA 0.29 -0.03 0.44 -0.75 4.34 4.29 3hlsH1 ARG 360 HB2 0.12 0.07 0.16 -0.04 1.90 2.21 3hlsH1 ARG 360 HB3 0.08 0.17 0.20 -0.04 1.80 2.20 3hlsH1 ARG 360 HG2 0.05 0.00 0.00 -0.04 1.67 1.68 3hlsH1 ARG 360 HG3 0.08 -0.03 -0.17 -0.04 1.67 1.50 3hlsH1 ARG 360 HD2 0.10 -0.06 0.06 -0.04 3.22 3.28 3hlsH1 ARG 360 HD3 0.06 0.02 0.03 -0.04 3.22 3.28 3hlsH1 GLU 361 H 0.08 0.55 -0.09 -0.55 8.60 8.59 3hlsH1 GLU 361 HA 0.05 -0.02 0.45 -0.75 4.29 4.03 3hlsH1 GLU 361 HB2 0.05 0.18 0.22 -0.04 2.09 2.50 3hlsH1 GLU 361 HB3 0.04 -0.05 0.05 -0.04 1.99 1.98 3hlsH1 GLU 361 HG2 0.03 0.21 0.12 -0.04 2.34 2.66 3hlsH1 GLU 361 HG3 0.02 -0.05 0.05 -0.04 2.34 2.33 3hlsH1 GLU 362 H 0.08 0.41 -0.40 -0.55 8.60 8.14 3hlsH1 GLU 362 HA 0.02 0.00 0.52 -0.75 4.29 4.08 3hlsH1 GLU 362 HB2 -0.03 0.22 0.22 -0.04 2.09 2.45 3hlsH1 GLU 362 HB3 -0.08 -0.08 0.04 -0.04 1.99 1.83 3hlsH1 GLU 362 HG2 0.01 -0.06 0.02 -0.04 2.34 2.27 3hlsH1 GLU 362 HG3 0.07 0.24 0.07 -0.04 2.34 2.68 3hlsH1 TYR 363 H 0.09 0.60 0.16 -0.55 8.29 8.60 3hlsH1 TYR 363 HA 0.01 -0.01 0.52 -0.75 4.56 4.32 3hlsH1 TYR 363 HB2 0.04 0.10 0.21 -0.04 3.06 3.36 3hlsH1 TYR 363 HB3 0.02 -0.02 -0.08 -0.04 2.98 2.86 3hlsH1 TYR 363 HD2 0.03 -0.02 -0.02 -0.04 7.15 7.10 3hlsH1 TYR 363 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.80 3hlsH1 LYS 364 H 0.14 0.59 -0.14 -0.55 8.42 8.45 3hlsH1 LYS 364 HA 0.07 0.01 0.46 -0.75 4.32 4.11 3hlsH1 LYS 364 HB2 0.05 0.19 0.11 -0.04 1.87 2.19 3hlsH1 LYS 364 HB3 0.04 -0.05 0.04 -0.04 1.79 1.78 3hlsH1 LYS 364 HG2 0.04 -0.06 0.04 -0.04 1.46 1.44 3hlsH1 LYS 364 HG3 0.08 0.14 0.06 -0.04 1.46 1.69 3hlsH1 LYS 364 HD2 0.04 0.03 0.00 -0.04 1.69 1.73 3hlsH1 LYS 364 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 3hlsH1 LYS 364 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 3hlsH1 LYS 364 HE3 0.04 -0.01 -0.06 -0.04 2.99 2.92 3hlsH1 LEU 365 H 0.05 0.35 -0.26 -0.55 8.37 7.97 3hlsH1 LEU 365 HA 0.03 0.03 0.54 -0.75 4.35 4.20 3hlsH1 LEU 365 HB2 0.02 0.16 0.24 -0.04 1.64 2.02 3hlsH1 LEU 365 HB3 0.01 -0.06 0.05 -0.04 1.64 1.61 3hlsH1 LEU 365 HG 0.03 0.11 0.10 -0.04 1.64 1.83 3hlsH1 LEU 365 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.89 3hlsH1 LEU 365 HD23 0.01 -0.02 0.03 -0.04 0.89 0.88 3hlsH1 THR 366 H 0.04 0.54 0.03 -0.55 8.28 8.34 3hlsH1 THR 366 HA 0.01 0.01 0.53 -0.75 4.39 4.19 3hlsH1 THR 366 HB 0.02 -0.05 0.08 -0.04 4.32 4.33 3hlsH1 THR 366 HG23 -0.04 0.04 0.04 -0.04 1.22 1.21 3hlsH1 GLN 367 H 0.07 0.59 -0.18 -0.55 8.47 8.41 3hlsH1 GLN 367 HA 0.04 -0.01 0.56 -0.75 4.36 4.19 3hlsH1 GLN 367 HB2 0.05 0.17 0.19 -0.04 2.15 2.52 3hlsH1 GLN 367 HB3 0.03 -0.05 0.03 -0.04 2.02 1.98 3hlsH1 GLN 367 HG2 0.10 0.17 0.07 -0.04 2.40 2.70 3hlsH1 GLN 367 HG3 0.04 -0.06 -0.00 -0.04 2.39 2.32 3hlsH1 GLN 367 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 3hlsH1 GLN 367 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 3hlsH1 GLU 368 H 0.03 0.40 -0.15 -0.55 8.60 8.33 3hlsH1 GLU 368 HA 0.02 0.03 0.55 -0.75 4.29 4.12 3hlsH1 GLU 368 HB2 0.02 0.04 0.19 -0.04 2.09 2.29 3hlsH1 GLU 368 HB3 0.02 0.11 0.19 -0.04 1.99 2.26 3hlsH1 GLU 368 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 3hlsH1 GLU 368 HG3 0.01 -0.04 0.09 -0.04 2.34 2.36 3hlsH1 LEU 369 H 0.02 0.46 -0.07 -0.55 8.37 8.23 3hlsH1 LEU 369 HA 0.01 -0.01 0.49 -0.75 4.35 4.09 3hlsH1 LEU 369 HB2 0.01 0.12 0.20 -0.04 1.64 1.93 3hlsH1 LEU 369 HB3 0.00 -0.07 0.02 -0.04 1.64 1.55 3hlsH1 LEU 369 HG 0.01 0.22 0.08 -0.04 1.64 1.91 3hlsH1 LEU 369 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.85 3hlsH1 LEU 369 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 3hlsH1 GLU 370 H 0.02 0.55 -0.16 -0.55 8.60 8.46 3hlsH1 GLU 370 HA 0.01 -0.03 0.37 -0.75 4.29 3.89 3hlsH1 GLU 370 HB2 0.02 0.16 0.22 -0.04 2.09 2.45 3hlsH1 GLU 370 HB3 0.01 -0.08 0.15 -0.04 1.99 2.03 3hlsH1 GLU 370 HG2 0.01 -0.08 0.04 -0.04 2.34 2.28 3hlsH1 GLU 370 HG3 0.02 0.07 0.06 -0.04 2.34 2.45 3hlsH1 LEU 372 HA 0.00 -0.12 0.37 -0.75 4.35 3.85 3hlsH1 LEU 372 HB2 0.01 0.10 0.16 -0.04 1.64 1.86 3hlsH1 LEU 372 HB3 0.00 -0.10 0.02 -0.04 1.64 1.53 3hlsH1 LEU 372 HG 0.01 0.14 0.16 -0.04 1.64 1.91 3hlsH1 LEU 372 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 3hlsH1 LEU 372 HD23 0.00 -0.03 0.06 -0.04 0.89 0.88 3hlsH1 THR 373 H 0.01 0.77 -0.69 -0.55 8.28 7.82 3hlsH1 THR 373 HA 0.00 -0.03 0.48 -0.75 4.39 4.08 3hlsH1 THR 373 HB 0.00 0.08 0.14 -0.04 4.32 4.51 3hlsH1 THR 373 HG23 0.00 -0.04 0.01 -0.04 1.22 1.15 3hlsH1 ASP 374 H 0.01 0.69 0.34 -0.55 8.40 8.89 3hlsH1 ASP 374 HA 0.00 0.02 0.58 -0.75 4.63 4.48 3hlsH1 ASP 374 HB2 0.00 0.09 0.09 -0.04 2.71 2.85 3hlsH1 ASP 374 HB3 0.00 -0.06 -0.02 -0.04 2.70 2.59 3hlsH1 ARG 375 H 0.00 0.24 -0.15 -0.55 8.46 8.00 3hlsH1 ARG 375 HA 0.00 0.01 0.56 -0.75 4.34 4.16 3hlsH1 ARG 375 HB2 0.00 0.14 0.16 -0.04 1.90 2.16 3hlsH1 ARG 375 HB3 0.00 -0.01 -0.00 -0.04 1.80 1.75 3hlsH1 ARG 375 HG2 0.00 0.00 0.06 -0.04 1.67 1.69 3hlsH1 ARG 375 HG3 0.00 -0.03 0.01 -0.04 1.67 1.61 3hlsH1 ARG 375 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 3hlsH1 ARG 375 HD3 0.00 0.08 0.05 -0.04 3.22 3.32 3hlsH1 LEU 376 H 0.00 0.54 -0.15 -0.55 8.37 8.22 3hlsH1 LEU 376 HA 0.00 0.01 0.56 -0.75 4.35 4.17 3hlsH1 LEU 376 HB2 0.00 0.16 0.25 -0.04 1.64 2.01 3hlsH1 LEU 376 HB3 0.00 -0.05 -0.02 -0.04 1.64 1.53 3hlsH1 LEU 376 HG 0.00 0.10 0.03 -0.04 1.64 1.73 3hlsH1 LEU 376 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 3hlsH1 LEU 376 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 3hlsH1 GLN 377 H 0.00 0.56 -0.04 -0.55 8.47 8.45 3hlsH1 GLN 377 HA 0.00 0.02 0.55 -0.75 4.36 4.18 3hlsH1 GLN 377 HB2 0.00 0.12 0.24 -0.04 2.15 2.47 3hlsH1 GLN 377 HB3 0.00 -0.04 0.04 -0.04 2.02 1.98 3hlsH1 GLN 377 HG2 0.00 -0.05 0.06 -0.04 2.40 2.38 3hlsH1 GLN 377 HG3 0.00 0.05 0.07 -0.04 2.39 2.47 3hlsH1 GLN 377 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 3hlsH1 GLN 377 HE22 0.00 -0.02 0.01 -0.04 7.69 7.65 3hlsH1 LEU 378 H 0.00 0.58 -0.09 -0.55 8.37 8.32 3hlsH1 LEU 378 HA 0.00 -0.00 0.46 -0.75 4.35 4.06 3hlsH1 LEU 378 HB2 0.00 0.08 0.15 -0.04 1.64 1.83 3hlsH1 LEU 378 HB3 0.00 0.08 0.18 -0.04 1.64 1.87 3hlsH1 LEU 378 HG 0.00 -0.05 0.05 -0.04 1.64 1.59 3hlsH1 LEU 378 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 3hlsH1 LEU 378 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.71 3hlsH1 THR 379 H 0.00 0.60 -0.15 -0.55 8.28 8.18 3hlsH1 THR 379 HA 0.00 -0.00 0.47 -0.75 4.39 4.11 3hlsH1 THR 379 HB 0.00 0.10 0.18 -0.04 4.32 4.56 3hlsH1 THR 379 HG23 0.00 -0.03 -0.00 -0.04 1.22 1.15 3hlsH1 LEU 380 H 0.00 0.54 -0.20 -0.55 8.37 8.16 3hlsH1 LEU 380 HA 0.00 -0.01 0.44 -0.75 4.35 4.03 3hlsH1 LEU 380 HB2 0.00 0.31 0.27 -0.04 1.64 2.18 3hlsH1 LEU 380 HB3 0.00 0.01 0.02 -0.04 1.64 1.63 3hlsH1 LEU 380 HG 0.00 0.01 0.04 -0.04 1.64 1.65 3hlsH1 LEU 380 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 3hlsH1 LEU 380 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 3hlsH1 ARG 381 H 0.00 0.67 -0.02 -0.55 8.46 8.56 3hlsH1 ARG 381 HA 0.00 0.01 0.56 -0.75 4.34 4.16 3hlsH1 ARG 381 HB2 0.00 0.11 0.14 -0.04 1.90 2.11 3hlsH1 ARG 381 HB3 0.00 -0.06 0.06 -0.04 1.80 1.77 3hlsH1 ARG 381 HG2 0.00 0.39 0.12 -0.04 1.67 2.15 3hlsH1 ARG 381 HG3 0.00 -0.05 0.02 -0.04 1.67 1.60 3hlsH1 ARG 381 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 3hlsH1 ARG 381 HD3 0.00 -0.03 0.04 -0.04 3.22 3.19 3hlsH1 ALA 382 H 0.00 0.48 -0.22 -0.55 8.40 8.12 3hlsH1 ALA 382 HA 0.00 -0.01 0.46 -0.75 4.34 4.04 3hlsH1 ALA 382 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 3hlsH1 LEU 383 H 0.00 0.44 -0.17 -0.55 8.37 8.10 3hlsH1 LEU 383 HA 0.00 0.00 0.56 -0.75 4.35 4.16 3hlsH1 LEU 383 HB2 0.00 0.04 0.12 -0.04 1.64 1.76 3hlsH1 LEU 383 HB3 0.00 0.11 0.20 -0.04 1.64 1.91 3hlsH1 LEU 383 HG 0.00 -0.02 -0.11 -0.04 1.64 1.47 3hlsH1 LEU 383 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 3hlsH1 LEU 383 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.85 3hlsH1 GLU 384 H 0.00 0.65 -0.02 -0.55 8.60 8.68 3hlsH1 GLU 384 HA 0.01 0.00 0.55 -0.75 4.29 4.10 3hlsH1 GLU 384 HB2 0.00 0.11 0.20 -0.04 2.09 2.36 3hlsH1 GLU 384 HB3 0.01 -0.06 0.07 -0.04 1.99 1.96 3hlsH1 GLU 384 HG2 0.00 -0.06 0.05 -0.04 2.34 2.30 3hlsH1 GLU 384 HG3 0.00 0.14 0.12 -0.04 2.34 2.57 3hlsH1 ASP 385 H 0.00 0.55 -0.15 -0.55 8.40 8.26 3hlsH1 ASP 385 HA 0.01 0.01 0.49 -0.75 4.63 4.38 3hlsH1 ASP 385 HB2 0.00 0.10 0.17 -0.04 2.71 2.95 3hlsH1 ASP 385 HB3 0.00 -0.05 0.03 -0.04 2.70 2.64 3hlsH1 GLU 386 H 0.00 0.63 -0.01 -0.55 8.60 8.68 3hlsH1 GLU 386 HA 0.00 -0.00 0.53 -0.75 4.29 4.07 3hlsH1 GLU 386 HB2 0.00 0.10 0.22 -0.04 2.09 2.37 3hlsH1 GLU 386 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 3hlsH1 GLU 386 HG2 0.00 0.18 0.14 -0.04 2.34 2.62 3hlsH1 GLU 386 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 3hlsH1 LYS 387 H 0.01 0.65 -0.11 -0.55 8.42 8.41 3hlsH1 LYS 387 HA 0.01 -0.02 0.46 -0.75 4.32 4.02 3hlsH1 LYS 387 HB2 0.01 0.12 0.18 -0.04 1.87 2.14 3hlsH1 LYS 387 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 3hlsH1 LYS 387 HG2 0.01 -0.07 0.05 -0.04 1.46 1.40 3hlsH1 LYS 387 HG3 0.01 0.22 0.09 -0.04 1.46 1.74 3hlsH1 LYS 387 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 3hlsH1 LYS 387 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3hlsH1 LYS 387 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 3hlsH1 LYS 387 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3hlsH1 LYS 388 H 0.01 0.49 -0.16 -0.55 8.42 8.21 3hlsH1 LYS 388 HA 0.03 0.02 0.57 -0.75 4.32 4.18 3hlsH1 LYS 388 HB2 0.01 0.07 0.16 -0.04 1.87 2.08 3hlsH1 LYS 388 HB3 0.01 0.09 0.14 -0.04 1.79 2.00 3hlsH1 LYS 388 HG2 0.02 -0.03 -0.09 -0.04 1.46 1.32 3hlsH1 LYS 388 HG3 0.02 -0.03 0.07 -0.04 1.46 1.48 3hlsH1 LYS 388 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 3hlsH1 LYS 388 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 3hlsH1 LYS 388 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3hlsH1 LYS 388 HE3 0.01 0.05 0.01 -0.04 2.99 3.01 3hlsH1 LYS 389 H 0.01 0.58 -0.08 -0.55 8.42 8.38 3hlsH1 LYS 389 HA 0.01 -0.01 0.53 -0.75 4.32 4.10 3hlsH1 LYS 389 HB2 0.01 0.08 0.17 -0.04 1.87 2.08 3hlsH1 LYS 389 HB3 0.01 0.12 0.21 -0.04 1.79 2.09 3hlsH1 LYS 389 HG2 0.01 -0.04 -0.06 -0.04 1.46 1.32 3hlsH1 LYS 389 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 3hlsH1 LYS 389 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 3hlsH1 LYS 389 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 3hlsH1 LYS 389 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 3hlsH1 LYS 389 HE3 0.00 0.05 -0.03 -0.04 2.99 2.98 3hlsH1 THR 390 H 0.01 0.77 0.00 -0.55 8.28 8.51 3hlsH1 THR 390 HA -0.01 -0.01 0.47 -0.75 4.39 4.09 3hlsH1 THR 390 HB 0.00 0.09 0.16 -0.04 4.32 4.53 3hlsH1 THR 390 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.10 3hlsH1 ASP 391 H 0.03 0.58 -0.11 -0.55 8.40 8.35 3hlsH1 ASP 391 HA 0.04 -0.01 0.42 -0.75 4.63 4.33 3hlsH1 ASP 391 HB2 0.07 0.07 0.17 -0.04 2.71 2.97 3hlsH1 ASP 391 HB3 0.08 0.08 0.16 -0.04 2.70 2.97 3hlsH1 THR 392 H 0.05 0.54 -0.19 -0.55 8.28 8.13 3hlsH1 THR 392 HA 0.11 -0.01 0.46 -0.75 4.39 4.21 3hlsH1 THR 392 HB 0.03 0.13 0.20 -0.04 4.32 4.63 3hlsH1 THR 392 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.10 3hlsH1 LEU 393 H 0.01 0.62 -0.09 -0.55 8.37 8.37 3hlsH1 LEU 393 HA 0.00 -0.02 0.38 -0.75 4.35 3.96 3hlsH1 LEU 393 HB2 -0.01 0.17 0.19 -0.04 1.64 1.96 3hlsH1 LEU 393 HB3 -0.03 0.05 0.12 -0.04 1.64 1.74 3hlsH1 LEU 393 HG -0.01 -0.03 0.02 -0.04 1.64 1.58 3hlsH1 LEU 393 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 3hlsH1 LEU 393 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 3hlsH1 LEU 394 H -0.08 0.55 -0.13 -0.55 8.37 8.17 3hlsH1 LEU 394 HA -0.14 -0.01 0.31 -0.75 4.35 3.75 3hlsH1 LEU 394 HB2 -0.19 -0.03 0.09 -0.04 1.64 1.47 3hlsH1 LEU 394 HB3 -0.35 0.14 0.16 -0.04 1.64 1.55 3hlsH1 LEU 394 HG -0.84 0.02 -0.31 -0.04 1.64 0.47 3hlsH1 LEU 394 HD13 -0.19 -0.02 -0.01 -0.04 0.93 0.67 3hlsH1 LEU 394 HD23 -0.43 -0.01 -0.02 -0.04 0.89 0.39 3hlsH1 TYR 395 H -0.07 0.45 -0.12 -0.55 8.29 8.00 3hlsH1 TYR 395 HA -0.00 0.04 0.50 -0.75 4.56 4.34 3hlsH1 TYR 395 HB2 -0.00 0.07 0.13 -0.04 3.06 3.22 3hlsH1 TYR 395 HB3 -0.00 -0.07 0.07 -0.04 2.98 2.93 3hlsH1 TYR 395 HD2 -0.00 0.08 0.06 -0.04 7.15 7.25 3hlsH1 TYR 395 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.77 3hlsH1 SER 396 H 0.05 0.54 -0.18 -0.55 8.46 8.32 3hlsH1 SER 396 HA 0.05 0.01 0.39 -0.75 4.49 4.18 3hlsH1 SER 396 HB2 0.02 -0.11 0.11 -0.04 3.95 3.94 3hlsH1 SER 396 HB3 0.04 0.06 0.12 -0.04 3.93 4.10 3hlsH1 VAL 397 H -0.01 0.33 -0.51 -0.55 8.24 7.49 3hlsH1 VAL 397 HA -0.00 0.05 0.57 -0.75 4.13 3.99 3hlsH1 VAL 397 HB -0.04 0.21 0.11 -0.04 2.12 2.35 3hlsH1 VAL 397 HG13 -0.03 -0.04 -0.01 -0.04 0.97 0.85 3hlsH1 VAL 397 HG23 -0.01 -0.03 -0.03 -0.04 0.95 0.83 3hlsH1 LEU 398 H 0.02 0.33 -0.29 -0.55 8.37 7.88 3hlsH1 LEU 398 HA 0.00 0.14 0.81 -0.75 4.35 4.55 3hlsH1 LEU 398 HB2 0.06 0.05 0.04 -0.04 1.64 1.75 3hlsH1 LEU 398 HB3 0.03 -0.08 0.04 -0.04 1.64 1.59 3hlsH1 LEU 398 HG -0.06 0.29 0.00 -0.04 1.64 1.84 3hlsH1 LEU 398 HD13 -0.00 -0.04 -0.09 -0.04 0.93 0.76 3hlsH1 LEU 398 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.72 3hlsH1 PRO 399 HA 0.02 0.18 0.54 -0.51 4.44 4.67 3hlsH1 PRO 399 HB2 0.02 -0.18 0.07 -0.04 2.28 2.14 3hlsH1 PRO 399 HB3 0.01 0.06 0.13 -0.04 2.02 2.19 3hlsH1 PRO 399 HG2 0.01 0.03 0.10 -0.04 2.03 2.12 3hlsH1 PRO 399 HG3 0.01 0.10 0.10 -0.04 2.03 2.19 3hlsH1 PRO 399 HD2 0.02 0.04 0.21 -0.04 3.68 3.90 3hlsH1 PRO 399 HD3 0.01 0.23 0.23 -0.04 3.65 4.08 3hlsH1 PRO 400 HA 0.03 0.14 0.39 -0.51 4.44 4.49 3hlsH1 PRO 400 HB2 0.01 -0.01 0.07 -0.04 2.28 2.31 3hlsH1 PRO 400 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 3hlsH1 PRO 400 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 3hlsH1 PRO 400 HG3 0.02 0.13 0.13 -0.04 2.03 2.27 3hlsH1 PRO 400 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 3hlsH1 PRO 400 HD3 0.02 0.24 0.28 -0.04 3.65 4.13 3hlsH1 SER 401 H 0.01 0.12 -0.25 -0.55 8.46 7.80 3hlsH1 SER 401 HA 0.01 0.06 0.36 -0.75 4.49 4.17 3hlsH1 SER 401 HB2 0.01 0.04 0.04 -0.04 3.95 3.99 3hlsH1 SER 401 HB3 0.01 0.00 0.07 -0.04 3.93 3.97 3hlsH1 VAL 402 H 0.03 0.41 -0.34 -0.55 8.24 7.79 3hlsH1 VAL 402 HA 0.03 0.12 0.61 -0.75 4.13 4.13 3hlsH1 VAL 402 HB 0.03 0.11 0.06 -0.04 2.12 2.28 3hlsH1 VAL 402 HG13 0.03 0.00 -0.05 -0.04 0.97 0.92 3hlsH1 VAL 402 HG23 0.02 -0.03 -0.01 -0.04 0.95 0.89 3hlsH1 ALA 403 H 0.06 0.46 -0.04 -0.55 8.40 8.33 3hlsH1 ALA 403 HA 0.22 0.08 0.43 -0.75 4.34 4.32 3hlsH1 ALA 403 HB3 0.14 0.03 0.08 -0.04 1.41 1.61 3hlsH1 ASN 404 H 0.02 0.54 -0.08 -0.55 8.53 8.46 3hlsH1 ASN 404 HA -0.05 0.05 0.54 -0.75 4.76 4.55 3hlsH1 ASN 404 HB2 -0.00 0.07 0.04 -0.04 2.88 2.95 3hlsH1 ASN 404 HB3 -0.02 -0.03 0.05 -0.04 2.79 2.75 3hlsH1 ASN 404 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 3hlsH1 ASN 404 HD22 -0.05 -0.02 -0.02 -0.04 7.74 7.61 3hlsH1 GLU 405 H 0.01 0.24 -0.32 -0.55 8.60 7.98 3hlsH1 GLU 405 HA 0.00 0.05 0.55 -0.75 4.29 4.13 3hlsH1 GLU 405 HB2 0.01 0.12 0.19 -0.04 2.09 2.36 3hlsH1 GLU 405 HB3 0.02 0.09 0.09 -0.04 1.99 2.15 3hlsH1 GLU 405 HG2 0.01 0.01 0.15 -0.04 2.34 2.46 3hlsH1 GLU 405 HG3 0.01 -0.05 0.09 -0.04 2.34 2.34 3hlsH1 LEU 406 H 0.02 0.09 -0.86 -0.55 8.37 7.06 3hlsH1 LEU 406 HA 0.03 0.13 0.81 -0.75 4.35 4.57 3hlsH1 LEU 406 HB2 0.11 0.23 0.08 -0.04 1.64 2.02 3hlsH1 LEU 406 HB3 0.19 0.04 -0.03 -0.04 1.64 1.80 3hlsH1 LEU 406 HG 0.09 -0.03 0.10 -0.04 1.64 1.76 3hlsH1 LEU 406 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 3hlsH1 LEU 406 HD23 0.23 -0.02 -0.03 -0.04 0.89 1.03 3hlsH1 ARG 407 H -0.06 0.11 -0.10 -0.55 8.46 7.86 3hlsH1 ARG 407 HA -0.12 0.19 0.71 -0.75 4.34 4.36 3hlsH1 ARG 407 HB2 -0.18 0.02 0.13 -0.04 1.90 1.83 3hlsH1 ARG 407 HB3 -0.18 -0.05 0.08 -0.04 1.80 1.60 3hlsH1 ARG 407 HG2 -0.53 -0.00 -0.04 -0.04 1.67 1.06 3hlsH1 ARG 407 HG3 -0.71 0.12 -0.07 -0.04 1.67 0.96 3hlsH1 ARG 407 HD2 -0.32 -0.04 -0.00 -0.04 3.22 2.81 3hlsH1 ARG 407 HD3 -0.93 -0.01 -0.02 -0.04 3.22 2.22