============================================================================= 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 21 0.900 18.701 34.578 94.756 -99.200 -91.000 TYR 32 0.840 34.246 29.279 89.020 -99.200 -91.000 TYR 35 0.840 39.148 29.328 92.686 -99.200 -91.000 HIS 41 0.900 49.548 36.656 89.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uklD1 ARG 343 HA 0.00 0.01 0.18 -0.75 4.34 3.78 1uklD1 ARG 343 HB2 0.00 0.03 0.05 -0.04 1.90 1.94 1uklD1 ARG 343 HB3 0.00 -0.13 0.10 -0.04 1.80 1.74 1uklD1 ARG 343 HG2 0.00 0.02 -0.31 -0.04 1.67 1.34 1uklD1 ARG 343 HG3 0.00 0.02 -0.03 -0.04 1.67 1.62 1uklD1 ARG 343 HD2 0.00 0.02 -0.04 -0.04 3.22 3.16 1uklD1 ARG 343 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1uklD1 SER 344 H 0.00 0.12 0.09 -0.55 8.46 8.13 1uklD1 SER 344 HA 0.00 0.19 0.78 -0.75 4.49 4.71 1uklD1 SER 344 HB2 0.00 0.00 0.07 -0.04 3.95 3.99 1uklD1 SER 344 HB3 0.00 0.00 0.06 -0.04 3.93 3.95 1uklD1 SER 345 H 0.00 0.21 -0.04 -0.55 8.46 8.08 1uklD1 SER 345 HA 0.00 -0.00 0.83 -0.75 4.49 4.57 1uklD1 SER 345 HB2 0.00 -0.10 -0.01 -0.04 3.95 3.80 1uklD1 SER 345 HB3 0.00 0.10 -0.18 -0.04 3.93 3.81 1uklD1 ILE 346 H 0.00 -0.20 0.12 -0.55 8.25 7.63 1uklD1 ILE 346 HA 0.00 0.27 0.84 -0.75 4.18 4.54 1uklD1 ILE 346 HB 0.00 0.12 -0.10 -0.04 1.89 1.87 1uklD1 ILE 346 HG12 0.00 0.03 -0.02 -0.04 1.49 1.46 1uklD1 ILE 346 HG13 0.00 -0.01 -0.16 -0.04 1.21 1.00 1uklD1 ILE 346 HG23 0.00 0.01 -0.10 -0.04 0.93 0.80 1uklD1 ILE 346 HD13 0.00 0.01 0.11 -0.04 0.88 0.96 1uklD1 ASN 347 H 0.00 -0.28 0.25 -0.55 8.53 7.96 1uklD1 ASN 347 HA 0.01 0.29 0.80 -0.75 4.76 5.11 1uklD1 ASN 347 HB2 0.00 0.09 -0.02 -0.04 2.88 2.91 1uklD1 ASN 347 HB3 0.00 -0.02 0.04 -0.04 2.79 2.78 1uklD1 ASN 347 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 1uklD1 ASN 347 HD22 0.01 -0.00 -0.09 -0.04 7.74 7.62 1uklD1 ASP 348 H 0.00 -0.24 0.22 -0.55 8.40 7.83 1uklD1 ASP 348 HA 0.01 0.21 0.69 -0.75 4.63 4.78 1uklD1 ASP 348 HB2 0.01 0.01 0.14 -0.04 2.71 2.82 1uklD1 ASP 348 HB3 0.01 0.13 0.14 -0.04 2.70 2.93 1uklD1 LYS 349 H 0.00 -0.04 -0.44 -0.55 8.42 7.39 1uklD1 LYS 349 HA 0.00 0.16 0.61 -0.75 4.32 4.34 1uklD1 LYS 349 HB2 0.00 -0.12 -0.27 -0.04 1.87 1.44 1uklD1 LYS 349 HB3 0.00 0.10 -0.15 -0.04 1.79 1.70 1uklD1 LYS 349 HG2 0.00 -0.12 0.00 -0.04 1.46 1.31 1uklD1 LYS 349 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1uklD1 LYS 349 HD2 0.00 0.12 0.08 -0.04 1.69 1.86 1uklD1 LYS 349 HD3 0.00 0.06 0.03 -0.04 1.68 1.73 1uklD1 LYS 349 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1uklD1 LYS 349 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 1uklD1 ILE 350 H 0.00 0.57 -0.20 -0.55 8.25 8.07 1uklD1 ILE 350 HA 0.00 0.12 0.53 -0.75 4.18 4.08 1uklD1 ILE 350 HB -0.00 0.07 -0.05 -0.04 1.89 1.87 1uklD1 ILE 350 HG12 0.00 0.03 -0.11 -0.04 1.49 1.38 1uklD1 ILE 350 HG13 0.00 -0.00 -0.28 -0.04 1.21 0.89 1uklD1 ILE 350 HG23 -0.01 0.00 -0.02 -0.04 0.93 0.87 1uklD1 ILE 350 HD13 0.01 0.00 -0.02 -0.04 0.88 0.82 1uklD1 ILE 351 H -0.00 0.03 -0.29 -0.55 8.25 7.45 1uklD1 ILE 351 HA -0.01 0.18 0.40 -0.75 4.18 4.00 1uklD1 ILE 351 HB -0.00 0.05 0.07 -0.04 1.89 1.96 1uklD1 ILE 351 HG12 -0.00 -0.01 -0.32 -0.04 1.49 1.12 1uklD1 ILE 351 HG13 -0.01 0.10 0.03 -0.04 1.21 1.30 1uklD1 ILE 351 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.83 1uklD1 ILE 351 HD13 -0.00 0.01 -0.03 -0.04 0.88 0.81 1uklD1 GLU 352 H 0.00 0.14 -0.45 -0.55 8.60 7.75 1uklD1 GLU 352 HA 0.00 0.13 0.38 -0.75 4.29 4.04 1uklD1 GLU 352 HB2 0.00 0.00 0.02 -0.04 2.09 2.08 1uklD1 GLU 352 HB3 0.01 0.04 0.03 -0.04 1.99 2.02 1uklD1 GLU 352 HG2 0.01 0.01 -0.23 -0.04 2.34 2.10 1uklD1 GLU 352 HG3 0.01 0.01 -0.01 -0.04 2.34 2.30 1uklD1 LEU 353 H 0.00 0.06 -0.21 -0.55 8.37 7.69 1uklD1 LEU 353 HA 0.02 0.05 0.35 -0.75 4.35 4.02 1uklD1 LEU 353 HB2 0.01 -0.03 0.08 -0.04 1.64 1.66 1uklD1 LEU 353 HB3 0.00 0.09 -0.00 -0.04 1.64 1.69 1uklD1 LEU 353 HG 0.02 0.06 -0.09 -0.04 1.64 1.58 1uklD1 LEU 353 HD13 0.03 0.00 0.04 -0.04 0.93 0.96 1uklD1 LEU 353 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.82 1uklD1 LYS 354 H -0.01 0.40 -0.46 -0.55 8.42 7.80 1uklD1 LYS 354 HA -0.03 -0.01 0.35 -0.75 4.32 3.88 1uklD1 LYS 354 HB2 -0.03 -0.07 0.01 -0.04 1.87 1.74 1uklD1 LYS 354 HB3 -0.02 0.02 0.10 -0.04 1.79 1.86 1uklD1 LYS 354 HG2 -0.03 0.20 -0.47 -0.04 1.46 1.12 1uklD1 LYS 354 HG3 -0.05 -0.04 -0.12 -0.04 1.46 1.21 1uklD1 LYS 354 HD2 -0.03 0.01 -0.10 -0.04 1.69 1.53 1uklD1 LYS 354 HD3 -0.03 -0.15 -0.09 -0.04 1.68 1.38 1uklD1 LYS 354 HE2 -0.01 -0.10 0.01 -0.04 2.99 2.84 1uklD1 LYS 354 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.88 1uklD1 ASP 355 H -0.01 0.49 -0.20 -0.55 8.40 8.13 1uklD1 ASP 355 HA -0.02 0.02 0.01 -0.75 4.63 3.89 1uklD1 ASP 355 HB2 -0.00 0.12 0.13 -0.04 2.71 2.92 1uklD1 ASP 355 HB3 -0.00 -0.12 -0.02 -0.04 2.70 2.51 1uklD1 LEU 356 H 0.00 0.27 -0.43 -0.55 8.37 7.67 1uklD1 LEU 356 HA 0.01 -0.04 0.38 -0.75 4.35 3.95 1uklD1 LEU 356 HB2 0.04 0.12 0.16 -0.04 1.64 1.91 1uklD1 LEU 356 HB3 0.08 -0.04 -0.02 -0.04 1.64 1.63 1uklD1 LEU 356 HG 0.03 0.04 0.00 -0.04 1.64 1.67 1uklD1 LEU 356 HD13 0.06 -0.03 -0.01 -0.04 0.93 0.92 1uklD1 LEU 356 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 1uklD1 VAL 357 H -0.02 0.28 -0.01 -0.55 8.24 7.94 1uklD1 VAL 357 HA -0.32 -0.03 0.19 -0.75 4.13 3.21 1uklD1 VAL 357 HB -0.06 0.09 0.10 -0.04 2.12 2.21 1uklD1 VAL 357 HG13 -0.16 -0.06 -0.06 -0.04 0.97 0.66 1uklD1 VAL 357 HG23 0.06 -0.02 0.03 -0.04 0.95 0.98 1uklD1 GLY 359 HA2 -0.02 0.08 0.36 -0.51 4.01 3.91 1uklD1 GLY 359 HA3 -0.03 -0.18 0.23 -0.51 4.01 3.52 1uklD1 THR 360 H -0.01 0.06 0.13 -0.55 8.28 7.91 1uklD1 THR 360 HA -0.01 0.10 0.38 -0.75 4.39 4.10 1uklD1 THR 360 HB -0.01 -0.05 0.05 -0.04 4.32 4.28 1uklD1 THR 360 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.16 1uklD1 ASP 361 H -0.01 -0.02 -0.18 -0.55 8.40 7.63 1uklD1 ASP 361 HA -0.01 -0.04 0.30 -0.75 4.63 4.12 1uklD1 ASP 361 HB2 -0.01 -0.04 0.08 -0.04 2.71 2.70 1uklD1 ASP 361 HB3 -0.02 -0.04 0.07 -0.04 2.70 2.67 1uklD1 ALA 362 H -0.02 0.09 -0.12 -0.55 8.40 7.80 1uklD1 ALA 362 HA -0.01 0.10 0.69 -0.75 4.34 4.36 1uklD1 ALA 362 HB3 -0.02 -0.03 0.07 -0.04 1.41 1.39 1uklD1 LYS 363 H -0.01 0.06 0.07 -0.55 8.42 7.99 1uklD1 LYS 363 HA -0.01 0.33 0.82 -0.75 4.32 4.71 1uklD1 LYS 363 HB2 0.01 0.01 0.09 -0.04 1.87 1.93 1uklD1 LYS 363 HB3 0.00 0.05 -0.05 -0.04 1.79 1.75 1uklD1 LYS 363 HG2 0.00 -0.05 0.10 -0.04 1.46 1.47 1uklD1 LYS 363 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 1uklD1 LYS 363 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1uklD1 LYS 363 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 1uklD1 LYS 363 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1uklD1 LYS 363 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1uklD1 HIS 365 HA -0.00 -0.03 0.22 -0.75 4.63 4.06 1uklD1 HIS 365 HB2 -0.00 -0.11 0.00 -0.04 3.26 3.12 1uklD1 HIS 365 HB3 -0.00 0.05 0.05 -0.04 3.20 3.26 1uklD1 HIS 365 HD2 0.00 -0.15 -0.24 -0.04 6.97 6.54 1uklD1 HIS 365 HE1 -0.00 0.07 0.03 -0.04 7.75 7.80 1uklD1 LYS 366 H 0.08 0.11 0.07 -0.55 8.42 8.12 1uklD1 LYS 366 HA -0.01 0.08 0.26 -0.75 4.32 3.90 1uklD1 LYS 366 HB2 0.07 -0.10 0.21 -0.04 1.87 2.01 1uklD1 LYS 366 HB3 0.03 0.04 0.07 -0.04 1.79 1.89 1uklD1 LYS 366 HG2 0.02 0.03 0.07 -0.04 1.46 1.54 1uklD1 LYS 366 HG3 0.04 0.02 0.12 -0.04 1.46 1.60 1uklD1 LYS 366 HD2 0.03 -0.01 0.06 -0.04 1.69 1.73 1uklD1 LYS 366 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 1uklD1 LYS 366 HE2 0.02 0.02 0.04 -0.04 2.99 3.02 1uklD1 LYS 366 HE3 0.02 0.01 0.07 -0.04 2.99 3.04 1uklD1 SER 367 H 0.10 0.15 0.05 -0.55 8.46 8.21 1uklD1 SER 367 HA 0.03 -0.00 0.40 -0.75 4.49 4.17 1uklD1 SER 367 HB2 0.08 0.04 0.04 -0.04 3.95 4.07 1uklD1 SER 367 HB3 0.07 0.02 0.13 -0.04 3.93 4.11 1uklD1 GLY 368 H -0.21 0.22 -0.76 -0.55 8.43 7.13 1uklD1 GLY 368 HA2 -0.07 0.01 0.74 -0.51 4.01 4.18 1uklD1 GLY 368 HA3 -0.47 0.08 0.37 -0.51 4.01 3.48 1uklD1 VAL 369 H -0.07 -0.18 -0.26 -0.55 8.24 7.18 1uklD1 VAL 369 HA -0.08 0.20 0.73 -0.75 4.13 4.22 1uklD1 VAL 369 HB -0.07 0.22 0.05 -0.04 2.12 2.28 1uklD1 VAL 369 HG13 -0.03 -0.02 -0.24 -0.04 0.97 0.65 1uklD1 VAL 369 HG23 -0.10 0.06 -0.17 -0.04 0.95 0.70 1uklD1 LEU 370 H -0.02 0.21 0.13 -0.55 8.37 8.15 1uklD1 LEU 370 HA 0.01 0.17 0.73 -0.75 4.35 4.51 1uklD1 LEU 370 HB2 0.01 0.04 0.04 -0.04 1.64 1.70 1uklD1 LEU 370 HB3 0.01 0.05 0.10 -0.04 1.64 1.76 1uklD1 LEU 370 HG 0.01 0.01 -0.01 -0.04 1.64 1.61 1uklD1 LEU 370 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1uklD1 LEU 370 HD23 -0.01 -0.10 -0.12 -0.04 0.89 0.62 1uklD1 ARG 371 H -0.01 0.09 -0.01 -0.55 8.46 7.98 1uklD1 ARG 371 HA 0.02 0.13 0.67 -0.75 4.34 4.40 1uklD1 ARG 371 HB2 0.01 0.15 0.21 -0.04 1.90 2.23 1uklD1 ARG 371 HB3 -0.01 -0.05 0.18 -0.04 1.80 1.88 1uklD1 ARG 371 HG2 0.02 0.03 0.01 -0.04 1.67 1.68 1uklD1 ARG 371 HG3 0.01 0.02 -0.15 -0.04 1.67 1.51 1uklD1 ARG 371 HD2 0.02 0.02 0.00 -0.04 3.22 3.22 1uklD1 ARG 371 HD3 0.02 -0.08 0.08 -0.04 3.22 3.21 1uklD1 LYS 372 H -0.02 0.07 -0.27 -0.55 8.42 7.65 1uklD1 LYS 372 HA 0.00 0.07 0.39 -0.75 4.32 4.03 1uklD1 LYS 372 HB2 -0.04 0.05 0.01 -0.04 1.87 1.85 1uklD1 LYS 372 HB3 -0.05 0.10 0.01 -0.04 1.79 1.81 1uklD1 LYS 372 HG2 -0.04 -0.04 -0.01 -0.04 1.46 1.33 1uklD1 LYS 372 HG3 -0.05 -0.05 -0.09 -0.04 1.46 1.24 1uklD1 LYS 372 HD2 -0.07 0.15 0.03 -0.04 1.69 1.75 1uklD1 LYS 372 HD3 -0.07 0.06 0.01 -0.04 1.68 1.64 1uklD1 LYS 372 HE2 -0.05 -0.02 0.02 -0.04 2.99 2.90 1uklD1 LYS 372 HE3 -0.05 0.04 0.01 -0.04 2.99 2.95 1uklD1 ALA 373 H 0.02 0.08 -0.64 -0.55 8.40 7.31 1uklD1 ALA 373 HA 0.11 0.11 0.48 -0.75 4.34 4.28 1uklD1 ALA 373 HB3 0.04 0.02 0.14 -0.04 1.41 1.57 1uklD1 ILE 374 H 0.04 0.40 -0.31 -0.55 8.25 7.83 1uklD1 ILE 374 HA 0.04 0.00 0.37 -0.75 4.18 3.84 1uklD1 ILE 374 HB 0.03 0.08 0.22 -0.04 1.89 2.18 1uklD1 ILE 374 HG12 0.02 -0.07 0.09 -0.04 1.49 1.48 1uklD1 ILE 374 HG13 0.03 -0.08 0.16 -0.04 1.21 1.27 1uklD1 ILE 374 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 1uklD1 ILE 374 HD13 0.02 0.04 0.10 -0.04 0.88 1.00 1uklD1 ASP 375 H 0.06 0.53 -0.25 -0.55 8.40 8.20 1uklD1 ASP 375 HA 0.07 0.03 0.44 -0.75 4.63 4.41 1uklD1 ASP 375 HB2 0.06 0.08 0.08 -0.04 2.71 2.89 1uklD1 ASP 375 HB3 0.06 -0.02 -0.01 -0.04 2.70 2.68 1uklD1 TYR 376 H 0.19 0.43 -0.26 -0.55 8.29 8.10 1uklD1 TYR 376 HA 0.10 0.01 0.45 -0.75 4.56 4.37 1uklD1 TYR 376 HB2 0.02 0.18 0.19 -0.04 3.06 3.41 1uklD1 TYR 376 HB3 0.04 0.07 0.17 -0.04 2.98 3.22 1uklD1 TYR 376 HD2 0.04 -0.03 0.02 -0.04 7.15 7.14 1uklD1 TYR 376 HE2 0.08 -0.02 -0.04 -0.04 6.85 6.84 1uklD1 ILE 377 H 0.09 0.60 -0.09 -0.55 8.25 8.31 1uklD1 ILE 377 HA -0.13 0.03 0.46 -0.75 4.18 3.79 1uklD1 ILE 377 HB 0.02 0.08 0.14 -0.04 1.89 2.08 1uklD1 ILE 377 HG12 -0.00 -0.04 0.02 -0.04 1.49 1.43 1uklD1 ILE 377 HG13 0.05 0.18 0.08 -0.04 1.21 1.48 1uklD1 ILE 377 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1uklD1 ILE 377 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.78 1uklD1 LYS 378 H 0.04 0.51 -0.14 -0.55 8.42 8.27 1uklD1 LYS 378 HA 0.00 -0.02 0.36 -0.75 4.32 3.91 1uklD1 LYS 378 HB2 0.06 0.17 0.19 -0.04 1.87 2.25 1uklD1 LYS 378 HB3 0.04 -0.06 0.03 -0.04 1.79 1.77 1uklD1 LYS 378 HG2 0.02 -0.07 0.07 -0.04 1.46 1.43 1uklD1 LYS 378 HG3 0.03 0.14 0.13 -0.04 1.46 1.72 1uklD1 LYS 378 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 1uklD1 LYS 378 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 1uklD1 LYS 378 HE2 0.04 0.07 -0.24 -0.04 2.99 2.82 1uklD1 LYS 378 HE3 0.05 0.02 0.02 -0.04 2.99 3.03 1uklD1 TYR 379 H 0.15 0.41 -0.38 -0.55 8.29 7.91 1uklD1 TYR 379 HA -0.00 -0.02 0.54 -0.75 4.56 4.33 1uklD1 TYR 379 HB2 0.05 -0.01 0.11 -0.04 3.06 3.16 1uklD1 TYR 379 HB3 0.04 0.12 0.23 -0.04 2.98 3.33 1uklD1 TYR 379 HD2 -0.02 0.04 0.03 -0.04 7.15 7.16 1uklD1 TYR 379 HE2 0.07 0.00 -0.02 -0.04 6.85 6.86 1uklD1 LEU 380 H -0.15 0.71 0.06 -0.55 8.37 8.44 1uklD1 LEU 380 HA -0.43 -0.05 0.38 -0.75 4.35 3.50 1uklD1 LEU 380 HB2 -0.23 0.09 0.17 -0.04 1.64 1.63 1uklD1 LEU 380 HB3 -0.20 -0.07 0.06 -0.04 1.64 1.38 1uklD1 LEU 380 HG -0.75 0.25 0.13 -0.04 1.64 1.23 1uklD1 LEU 380 HD13 -0.42 -0.02 -0.02 -0.04 0.93 0.43 1uklD1 LEU 380 HD23 -0.18 -0.02 0.02 -0.04 0.89 0.66 1uklD1 GLN 381 H -0.11 0.65 -0.29 -0.55 8.47 8.17 1uklD1 GLN 381 HA -0.07 0.00 0.44 -0.75 4.36 3.98 1uklD1 GLN 381 HB2 -0.04 0.15 0.17 -0.04 2.15 2.39 1uklD1 GLN 381 HB3 -0.03 -0.06 -0.00 -0.04 2.02 1.89 1uklD1 GLN 381 HG2 -0.05 -0.05 -0.00 -0.04 2.40 2.26 1uklD1 GLN 381 HG3 -0.05 0.23 -0.08 -0.04 2.39 2.45 1uklD1 GLN 381 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.85 1uklD1 GLN 381 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.57 1uklD1 GLN 382 H -0.07 0.54 -0.01 -0.55 8.47 8.38 1uklD1 GLN 382 HA 0.03 -0.02 0.41 -0.75 4.36 4.02 1uklD1 GLN 382 HB2 -0.10 0.05 0.27 -0.04 2.15 2.33 1uklD1 GLN 382 HB3 -0.04 -0.06 0.05 -0.04 2.02 1.92 1uklD1 GLN 382 HG2 0.00 0.38 0.22 -0.04 2.40 2.96 1uklD1 GLN 382 HG3 0.02 -0.05 0.07 -0.04 2.39 2.39 1uklD1 GLN 382 HE21 0.04 -0.04 0.01 -0.04 6.97 6.94 1uklD1 GLN 382 HE22 0.02 0.09 0.07 -0.04 7.69 7.83 1uklD1 VAL 383 H -0.30 0.57 0.07 -0.55 8.24 8.03 1uklD1 VAL 383 HA -0.15 -0.04 0.38 -0.75 4.13 3.56 1uklD1 VAL 383 HB -0.35 0.07 0.12 -0.04 2.12 1.92 1uklD1 VAL 383 HG13 -0.13 -0.01 -0.09 -0.04 0.97 0.69 1uklD1 VAL 383 HG23 -0.89 0.08 0.03 -0.04 0.95 0.13 1uklD1 ASN 384 H -0.14 0.59 -0.26 -0.55 8.53 8.18 1uklD1 ASN 384 HA -0.05 -0.07 0.37 -0.75 4.76 4.25 1uklD1 ASN 384 HB2 -0.08 0.03 0.17 -0.04 2.88 2.95 1uklD1 ASN 384 HB3 -0.05 0.22 0.23 -0.04 2.79 3.15 1uklD1 ASN 384 HD21 -0.03 -0.04 0.00 -0.04 7.03 6.92 1uklD1 ASN 384 HD22 -0.04 -0.01 0.03 -0.04 7.74 7.68 1uklD1 HIS 385 H 0.05 0.62 -0.02 -0.55 8.41 8.52 1uklD1 HIS 385 HA -0.04 -0.04 0.47 -0.75 4.63 4.27 1uklD1 HIS 385 HB2 -0.04 -0.00 0.15 -0.04 3.26 3.33 1uklD1 HIS 385 HB3 -0.05 0.08 0.28 -0.04 3.20 3.48 1uklD1 HIS 385 HD2 -0.02 -0.02 0.00 -0.04 6.97 6.88 1uklD1 HIS 385 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.67 1uklD1 LYS 386 H -0.05 0.70 0.06 -0.55 8.42 8.58 1uklD1 LYS 386 HA -0.18 -0.03 0.38 -0.75 4.32 3.74 1uklD1 LYS 386 HB2 -0.10 0.04 0.07 -0.04 1.87 1.84 1uklD1 LYS 386 HB3 -0.07 0.01 0.07 -0.04 1.79 1.76 1uklD1 LYS 386 HG2 -0.07 -0.03 -0.02 -0.04 1.46 1.31 1uklD1 LYS 386 HG3 -0.09 -0.00 -0.01 -0.04 1.46 1.32 1uklD1 LYS 386 HD2 -0.11 -0.02 -0.01 -0.04 1.69 1.51 1uklD1 LYS 386 HD3 -0.25 -0.01 -0.00 -0.04 1.68 1.38 1uklD1 LYS 386 HE2 -0.12 -0.02 -0.02 -0.04 2.99 2.78 1uklD1 LYS 386 HE3 -0.12 0.06 -0.06 -0.04 2.99 2.82 1uklD1 LEU 387 H -0.04 0.97 0.10 -0.55 8.37 8.85 1uklD1 LEU 387 HA -0.02 -0.05 0.38 -0.75 4.35 3.90 1uklD1 LEU 387 HB2 -0.03 0.14 0.12 -0.04 1.64 1.83 1uklD1 LEU 387 HB3 -0.02 -0.05 -0.04 -0.04 1.64 1.49 1uklD1 LEU 387 HG -0.04 0.01 -0.04 -0.04 1.64 1.53 1uklD1 LEU 387 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1uklD1 LEU 387 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1uklD1 ARG 388 H 0.02 0.55 -0.44 -0.55 8.46 8.03 1uklD1 ARG 388 HA 0.01 -0.06 0.52 -0.75 4.34 4.05 1uklD1 ARG 388 HB2 0.03 0.19 0.22 -0.04 1.90 2.30 1uklD1 ARG 388 HB3 0.10 0.16 0.29 -0.04 1.80 2.31 1uklD1 ARG 388 HG2 0.01 -0.05 0.01 -0.04 1.67 1.60 1uklD1 ARG 388 HG3 0.02 -0.03 -0.09 -0.04 1.67 1.53 1uklD1 ARG 388 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.15 1uklD1 ARG 388 HD3 0.00 -0.03 0.09 -0.04 3.22 3.24 1uklD1 GLN 389 H 0.05 0.68 0.16 -0.55 8.47 8.81 1uklD1 GLN 389 HA 0.03 0.00 0.45 -0.75 4.36 4.09 1uklD1 GLN 389 HB2 0.03 -0.08 0.16 -0.04 2.15 2.21 1uklD1 GLN 389 HB3 0.04 0.04 0.14 -0.04 2.02 2.19 1uklD1 GLN 389 HG2 -0.06 0.18 -0.04 -0.04 2.40 2.44 1uklD1 GLN 389 HG3 -0.03 -0.02 -0.18 -0.04 2.39 2.13 1uklD1 GLN 389 HE21 -0.05 -0.05 0.00 -0.04 6.97 6.83 1uklD1 GLN 389 HE22 -0.03 0.01 0.01 -0.04 7.69 7.64 1uklD1 GLU 390 H -0.00 0.19 -0.94 -0.55 8.60 7.30 1uklD1 GLU 390 HA -0.01 0.06 0.75 -0.75 4.29 4.34 1uklD1 GLU 390 HB2 -0.02 0.00 0.02 -0.04 2.09 2.05 1uklD1 GLU 390 HB3 -0.01 0.26 0.21 -0.04 1.99 2.40 1uklD1 GLU 390 HG2 -0.01 -0.06 -0.02 -0.04 2.34 2.21 1uklD1 GLU 390 HG3 -0.01 -0.04 -0.22 -0.04 2.34 2.04 1uklD1 ASN 391 H -0.00 0.49 0.16 -0.55 8.53 8.62 1uklD1 ASN 391 HA -0.00 -0.04 0.25 -0.75 4.76 4.22 1uklD1 ASN 391 HB2 -0.00 0.04 0.17 -0.04 2.88 3.05 1uklD1 ASN 391 HB3 0.00 0.13 0.21 -0.04 2.79 3.09 1uklD1 ASN 391 HD21 -0.00 -0.04 0.03 -0.04 7.03 6.98 1uklD1 ASN 391 HD22 -0.00 0.02 0.05 -0.04 7.74 7.77 1uklD1 VAL 393 HA -0.00 -0.11 0.38 -0.75 4.13 3.64 1uklD1 VAL 393 HB -0.00 0.15 0.22 -0.04 2.12 2.45 1uklD1 VAL 393 HG13 -0.00 -0.03 -0.11 -0.04 0.97 0.78 1uklD1 VAL 393 HG23 -0.00 0.03 0.16 -0.04 0.95 1.10 1uklD1 LEU 394 H -0.00 0.57 -0.27 -0.55 8.37 8.12 1uklD1 LEU 394 HA -0.00 -0.06 0.33 -0.75 4.35 3.87 1uklD1 LEU 394 HB2 -0.00 0.07 -0.01 -0.04 1.64 1.65 1uklD1 LEU 394 HB3 -0.00 -0.05 0.08 -0.04 1.64 1.62 1uklD1 LEU 394 HG -0.00 0.16 -0.02 -0.04 1.64 1.73 1uklD1 LEU 394 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1uklD1 LEU 394 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.80 1uklD1 LYS 395 H -0.00 0.23 -0.28 -0.55 8.42 7.81 1uklD1 LYS 395 HA -0.00 0.09 0.70 -0.75 4.32 4.36 1uklD1 LYS 395 HB2 -0.00 0.02 0.08 -0.04 1.87 1.93 1uklD1 LYS 395 HB3 0.00 0.03 0.13 -0.04 1.79 1.91 1uklD1 LYS 395 HG2 -0.00 0.04 -0.35 -0.04 1.46 1.11 1uklD1 LYS 395 HG3 -0.00 -0.03 -0.05 -0.04 1.46 1.34 1uklD1 LYS 395 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1uklD1 LYS 395 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.59 1uklD1 LYS 395 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.88 1uklD1 LYS 395 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1uklD1 LEU 396 H 0.00 0.13 0.05 -0.55 8.37 8.00 1uklD1 LEU 396 HA -0.00 -0.00 0.35 -0.75 4.35 3.94 1uklD1 LEU 396 HB2 0.00 0.03 0.12 -0.04 1.64 1.74 1uklD1 LEU 396 HB3 0.00 -0.03 0.06 -0.04 1.64 1.63 1uklD1 LEU 396 HG 0.00 0.02 0.04 -0.04 1.64 1.66 1uklD1 LEU 396 HD13 0.00 -0.00 0.02 -0.04 0.93 0.90 1uklD1 LEU 396 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1uklD1 ALA 397 H -0.00 0.49 -0.30 -0.55 8.40 8.05 1uklD1 ALA 397 HA -0.00 0.03 0.42 -0.75 4.34 4.04 1uklD1 ALA 397 HB3 -0.00 -0.02 0.14 -0.04 1.41 1.48 1uklD1 ASN 398 H -0.00 0.07 0.10 -0.55 8.53 8.15 1uklD1 ASN 398 HA -0.00 0.10 0.32 -0.75 4.76 4.43 1uklD1 ASN 398 HB2 -0.00 -0.05 0.15 -0.04 2.88 2.93 1uklD1 ASN 398 HB3 -0.00 0.03 0.04 -0.04 2.79 2.82 1uklD1 ASN 398 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.92 1uklD1 ASN 398 HD22 -0.00 0.03 -0.12 -0.04 7.74 7.61 1uklD1 GLN 399 H -0.00 0.24 -0.82 -0.55 8.47 7.34 1uklD1 GLN 399 HA -0.00 -0.06 0.37 -0.75 4.36 3.92 1uklD1 GLN 399 HB2 -0.00 0.22 0.30 -0.04 2.15 2.63 1uklD1 GLN 399 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.01 1uklD1 GLN 399 HG2 -0.00 0.00 0.12 -0.04 2.40 2.48 1uklD1 GLN 399 HG3 -0.00 -0.10 0.10 -0.04 2.39 2.35 1uklD1 GLN 399 HE21 -0.00 -0.07 0.06 -0.04 6.97 6.92 1uklD1 GLN 399 HE22 -0.00 0.00 0.05 -0.04 7.69 7.70 1uklD1 LYS 400 H -0.00 0.33 -0.54 -0.55 8.42 7.66 1uklD1 LYS 400 HA -0.00 0.01 0.53 -0.75 4.32 4.11 1uklD1 LYS 400 HB2 -0.00 0.11 -0.10 -0.04 1.87 1.84 1uklD1 LYS 400 HB3 -0.00 -0.13 -0.01 -0.04 1.79 1.61 1uklD1 LYS 400 HG2 -0.00 -0.04 0.17 -0.04 1.46 1.54 1uklD1 LYS 400 HG3 -0.00 0.12 -0.36 -0.04 1.46 1.18 1uklD1 LYS 400 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.59 1uklD1 LYS 400 HD3 -0.00 -0.09 -0.01 -0.04 1.68 1.55 1uklD1 LYS 400 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1uklD1 LYS 400 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 1uklD1 ASN 401 H -0.00 0.05 0.07 -0.55 8.53 8.11 1uklD1 ASN 401 HA -0.00 -0.13 0.41 -0.75 4.76 4.29 1uklD1 ASN 401 HB2 -0.00 -0.02 -0.12 -0.04 2.88 2.70 1uklD1 ASN 401 HB3 -0.00 0.32 0.59 -0.04 2.79 3.66 1uklD1 ASN 401 HD21 -0.00 -0.06 -0.03 -0.04 7.03 6.91 1uklD1 ASN 401 HD22 -0.00 0.08 0.08 -0.04 7.74 7.86 1uklD1 LYS 402 H -0.00 0.07 0.06 -0.55 8.42 7.99 1uklD1 LYS 402 HA -0.00 0.11 0.42 -0.75 4.32 4.10 1uklD1 LYS 402 HB2 -0.00 -0.02 0.17 -0.04 1.87 1.98 1uklD1 LYS 402 HB3 -0.00 0.21 -0.14 -0.04 1.79 1.82 1uklD1 LYS 402 HG2 -0.00 -0.04 -0.15 -0.04 1.46 1.23 1uklD1 LYS 402 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 1uklD1 LYS 402 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 1uklD1 LYS 402 HD3 -0.00 0.07 -0.07 -0.04 1.68 1.65 1uklD1 LYS 402 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.93 1uklD1 LYS 402 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1uklD1 LEU 403 H -0.00 0.11 0.03 -0.55 8.37 7.96 1uklD1 LEU 403 HA -0.00 0.04 0.19 -0.75 4.35 3.82 1uklD1 LEU 403 HB2 -0.00 0.06 -0.08 -0.04 1.64 1.58 1uklD1 LEU 403 HB3 -0.00 0.04 0.06 -0.04 1.64 1.70 1uklD1 LEU 403 HG -0.00 0.01 0.05 -0.04 1.64 1.65 1uklD1 LEU 403 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1uklD1 LEU 403 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.86