============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 6 0.840 37.264 11.261 29.420 -99.200 -91.000 PHE 22 1.000 42.473 15.895 32.275 -99.200 -91.000 PHE 48 1.000 57.057 7.827 33.847 -99.200 -91.000 HIS 52 0.900 62.982 1.239 42.159 -99.200 -91.000 PHE 69 1.000 48.369 6.477 48.914 -99.200 -91.000 TYR 87 0.840 61.383 5.445 33.021 -99.200 -91.000 PHE 88 1.000 58.311 2.784 27.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgrY1 MET 331 HA 0.00 -0.06 0.18 -0.75 4.52 3.89 1dgrY1 MET 331 HB2 -0.01 -0.01 -0.01 -0.04 2.15 2.08 1dgrY1 MET 331 HB3 -0.01 -0.03 -0.08 -0.04 2.03 1.87 1dgrY1 MET 331 HG2 0.01 -0.00 0.02 -0.04 2.63 2.61 1dgrY1 MET 331 HG3 0.00 -0.01 0.03 -0.04 2.56 2.54 1dgrY1 MET 331 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 1dgrY1 GLN 332 H -0.01 0.16 0.01 -0.55 8.47 8.09 1dgrY1 GLN 332 HA -0.02 0.11 0.87 -0.75 4.36 4.57 1dgrY1 GLN 332 HB2 -0.02 0.07 -0.00 -0.04 2.15 2.15 1dgrY1 GLN 332 HB3 -0.01 0.06 -0.07 -0.04 2.02 1.96 1dgrY1 GLN 332 HG2 0.00 -0.03 -0.08 -0.04 2.40 2.24 1dgrY1 GLN 332 HG3 0.00 -0.01 0.11 -0.04 2.39 2.45 1dgrY1 GLN 332 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1dgrY1 GLN 332 HE22 0.01 0.01 -0.04 -0.04 7.69 7.62 1dgrY1 LEU 333 H -0.03 0.12 0.08 -0.55 8.37 8.00 1dgrY1 LEU 333 HA -0.07 0.03 0.42 -0.75 4.35 3.97 1dgrY1 LEU 333 HB2 -0.04 0.01 0.12 -0.04 1.64 1.68 1dgrY1 LEU 333 HB3 -0.04 -0.01 0.08 -0.04 1.64 1.62 1dgrY1 LEU 333 HG -0.07 0.01 -0.15 -0.04 1.64 1.39 1dgrY1 LEU 333 HD13 -0.08 0.00 0.05 -0.04 0.93 0.87 1dgrY1 LEU 333 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.79 1dgrY1 ARG 334 H -0.11 0.21 0.23 -0.55 8.46 8.24 1dgrY1 ARG 334 HA -0.15 0.10 0.78 -0.75 4.34 4.31 1dgrY1 ARG 334 HB2 -0.12 0.13 -0.14 -0.04 1.90 1.73 1dgrY1 ARG 334 HB3 -0.13 -0.02 0.02 -0.04 1.80 1.63 1dgrY1 ARG 334 HG2 -0.33 -0.03 -0.07 -0.04 1.67 1.20 1dgrY1 ARG 334 HG3 -1.07 -0.02 -0.41 -0.04 1.67 0.13 1dgrY1 ARG 334 HD2 -0.26 -0.27 0.20 -0.04 3.22 2.85 1dgrY1 ARG 334 HD3 -0.16 0.01 0.06 -0.04 3.22 3.09 1dgrY1 ARG 335 H -0.25 0.18 0.16 -0.55 8.46 8.00 1dgrY1 ARG 335 HA -0.17 0.23 1.01 -0.75 4.34 4.66 1dgrY1 ARG 335 HB2 -0.09 0.00 -0.03 -0.04 1.90 1.75 1dgrY1 ARG 335 HB3 -0.11 -0.02 0.06 -0.04 1.80 1.69 1dgrY1 ARG 335 HG2 -0.03 0.00 -0.12 -0.04 1.67 1.49 1dgrY1 ARG 335 HG3 -0.03 0.03 -0.04 -0.04 1.67 1.59 1dgrY1 ARG 335 HD2 -0.03 -0.06 -0.20 -0.04 3.22 2.89 1dgrY1 ARG 335 HD3 -0.00 0.01 -0.13 -0.04 3.22 3.05 1dgrY1 TYR 336 H 0.04 0.26 0.10 -0.55 8.29 8.14 1dgrY1 TYR 336 HA 0.02 0.16 0.91 -0.75 4.56 4.89 1dgrY1 TYR 336 HB2 0.05 0.02 0.20 -0.04 3.06 3.28 1dgrY1 TYR 336 HB3 0.04 0.02 0.04 -0.04 2.98 3.03 1dgrY1 TYR 336 HD2 0.05 0.02 0.00 -0.04 7.15 7.18 1dgrY1 TYR 336 HE2 0.05 0.01 -0.04 -0.04 6.85 6.82 1dgrY1 ALA 337 H 0.05 0.21 0.09 -0.55 8.40 8.20 1dgrY1 ALA 337 HA 0.06 0.19 0.91 -0.75 4.34 4.76 1dgrY1 ALA 337 HB3 0.02 -0.00 0.01 -0.04 1.41 1.39 1dgrY1 ALA 338 H 0.04 0.31 0.18 -0.55 8.40 8.38 1dgrY1 ALA 338 HA 0.03 0.04 0.45 -0.75 4.34 4.11 1dgrY1 ALA 338 HB3 0.04 0.07 -0.12 -0.04 1.41 1.36 1dgrY1 THR 339 H 0.02 0.21 0.14 -0.55 8.28 8.10 1dgrY1 THR 339 HA 0.02 0.14 0.87 -0.75 4.39 4.67 1dgrY1 THR 339 HB 0.02 -0.01 0.11 -0.04 4.32 4.40 1dgrY1 THR 339 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 1dgrY1 LEU 340 H 0.02 0.17 0.12 -0.55 8.37 8.13 1dgrY1 LEU 340 HA 0.01 0.16 0.87 -0.75 4.35 4.65 1dgrY1 LEU 340 HB2 0.02 -0.03 -0.01 -0.04 1.64 1.58 1dgrY1 LEU 340 HB3 0.01 0.07 -0.07 -0.04 1.64 1.61 1dgrY1 LEU 340 HG 0.02 0.02 -0.14 -0.04 1.64 1.50 1dgrY1 LEU 340 HD13 0.02 0.01 -0.21 -0.04 0.93 0.70 1dgrY1 LEU 340 HD23 0.02 0.00 -0.33 -0.04 0.89 0.55 1dgrY1 SER 341 H 0.01 0.16 0.15 -0.55 8.46 8.24 1dgrY1 SER 341 HA 0.01 0.17 0.83 -0.75 4.49 4.74 1dgrY1 SER 341 HB2 0.01 0.04 0.01 -0.04 3.95 3.97 1dgrY1 SER 341 HB3 0.01 -0.02 0.12 -0.04 3.93 3.99 1dgrY1 GLU 342 H 0.00 0.12 0.14 -0.55 8.60 8.31 1dgrY1 GLU 342 HA 0.00 0.04 0.42 -0.75 4.29 3.99 1dgrY1 GLU 342 HB2 0.00 0.01 0.12 -0.04 2.09 2.18 1dgrY1 GLU 342 HB3 0.00 0.04 0.08 -0.04 1.99 2.07 1dgrY1 GLU 342 HG2 0.00 0.04 0.09 -0.04 2.34 2.43 1dgrY1 GLU 342 HG3 0.00 -0.05 0.16 -0.04 2.34 2.41 1dgrY1 GLY 343 H 0.00 0.15 0.20 -0.55 8.43 8.24 1dgrY1 GLY 343 HA2 0.00 -0.01 0.38 -0.51 4.01 3.86 1dgrY1 GLY 343 HA3 0.00 0.12 0.66 -0.51 4.01 4.28 1dgrY1 ASP 344 H 0.00 0.55 -0.22 -0.55 8.40 8.18 1dgrY1 ASP 344 HA 0.00 0.07 0.55 -0.75 4.63 4.50 1dgrY1 ASP 344 HB2 0.01 0.09 0.14 -0.04 2.71 2.91 1dgrY1 ASP 344 HB3 0.01 0.01 0.01 -0.04 2.70 2.69 1dgrY1 ILE 345 H 0.00 0.20 0.20 -0.55 8.25 8.10 1dgrY1 ILE 345 HA -0.00 0.16 0.89 -0.75 4.18 4.48 1dgrY1 ILE 345 HB -0.01 -0.02 0.06 -0.04 1.89 1.88 1dgrY1 ILE 345 HG12 -0.00 0.02 -0.04 -0.04 1.49 1.42 1dgrY1 ILE 345 HG13 -0.00 0.09 -0.53 -0.04 1.21 0.73 1dgrY1 ILE 345 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.64 1dgrY1 ILE 345 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 1dgrY1 ILE 346 H -0.00 0.27 0.14 -0.55 8.25 8.11 1dgrY1 ILE 346 HA -0.01 0.17 0.83 -0.75 4.18 4.41 1dgrY1 ILE 346 HB 0.01 -0.00 -0.14 -0.04 1.89 1.72 1dgrY1 ILE 346 HG12 0.02 -0.00 -0.13 -0.04 1.49 1.33 1dgrY1 ILE 346 HG13 -0.01 0.11 -0.31 -0.04 1.21 0.96 1dgrY1 ILE 346 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 1dgrY1 ILE 346 HD13 0.01 -0.00 -0.00 -0.04 0.88 0.84 1dgrY1 VAL 347 H -0.04 0.20 0.12 -0.55 8.24 7.97 1dgrY1 VAL 347 HA -0.04 0.14 0.89 -0.75 4.13 4.37 1dgrY1 VAL 347 HB -0.07 0.01 0.10 -0.04 2.12 2.12 1dgrY1 VAL 347 HG13 -0.09 0.00 -0.15 -0.04 0.97 0.69 1dgrY1 VAL 347 HG23 -0.04 -0.00 -0.10 -0.04 0.95 0.77 1dgrY1 ILE 348 H -0.05 0.17 0.07 -0.55 8.25 7.89 1dgrY1 ILE 348 HA -0.05 0.24 0.90 -0.75 4.18 4.53 1dgrY1 ILE 348 HB -0.02 -0.07 0.11 -0.04 1.89 1.87 1dgrY1 ILE 348 HG12 0.02 0.08 -0.15 -0.04 1.49 1.40 1dgrY1 ILE 348 HG13 -0.00 -0.10 -0.54 -0.04 1.21 0.52 1dgrY1 ILE 348 HG23 0.01 0.03 -0.13 -0.04 0.93 0.80 1dgrY1 ILE 348 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.73 1dgrY1 PRO 349 HA -0.22 -0.01 0.47 -0.51 4.44 4.16 1dgrY1 PRO 349 HB2 -1.45 0.07 -0.01 -0.04 2.28 0.85 1dgrY1 PRO 349 HB3 -0.57 0.01 0.09 -0.04 2.02 1.51 1dgrY1 PRO 349 HG2 -0.71 0.05 0.04 -0.04 2.03 1.37 1dgrY1 PRO 349 HG3 -0.34 -0.01 -0.02 -0.04 2.03 1.62 1dgrY1 PRO 349 HD2 -0.26 0.12 0.17 -0.04 3.68 3.68 1dgrY1 PRO 349 HD3 -0.18 0.33 0.02 -0.04 3.65 3.78 1dgrY1 SER 350 H -0.14 0.06 0.18 -0.55 8.46 8.02 1dgrY1 SER 350 HA -0.03 0.10 0.52 -0.75 4.49 4.32 1dgrY1 SER 350 HB2 -0.02 0.02 0.10 -0.04 3.95 4.00 1dgrY1 SER 350 HB3 -0.04 0.04 0.15 -0.04 3.93 4.03 1dgrY1 SER 351 H 0.03 0.14 0.16 -0.55 8.46 8.25 1dgrY1 SER 351 HA 0.06 -0.01 0.33 -0.75 4.49 4.12 1dgrY1 SER 351 HB2 0.15 0.33 0.15 -0.04 3.95 4.54 1dgrY1 SER 351 HB3 0.11 -0.03 0.13 -0.04 3.93 4.10 1dgrY1 PHE 352 H 0.24 0.30 -0.63 -0.55 8.34 7.70 1dgrY1 PHE 352 HA 0.01 0.11 0.63 -0.75 4.62 4.62 1dgrY1 PHE 352 HB2 -0.00 0.23 0.03 -0.04 3.15 3.37 1dgrY1 PHE 352 HB3 0.02 0.04 -0.06 -0.04 3.06 3.02 1dgrY1 PHE 352 HD2 0.02 -0.01 -0.17 -0.04 7.28 7.08 1dgrY1 PHE 352 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.30 1dgrY1 PHE 352 HZ 0.02 -0.04 -0.01 -0.04 7.32 7.25 1dgrY1 PRO 353 HA 0.02 0.03 0.50 -0.51 4.44 4.48 1dgrY1 PRO 353 HB2 0.01 -0.01 0.04 -0.04 2.28 2.28 1dgrY1 PRO 353 HB3 0.01 -0.00 0.08 -0.04 2.02 2.06 1dgrY1 PRO 353 HG2 -0.02 0.00 0.09 -0.04 2.03 2.06 1dgrY1 PRO 353 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 1dgrY1 PRO 353 HD2 -0.07 0.05 0.24 -0.04 3.68 3.87 1dgrY1 PRO 353 HD3 -0.03 0.27 0.35 -0.04 3.65 4.20 1dgrY1 VAL 354 H 0.00 0.21 0.25 -0.55 8.24 8.16 1dgrY1 VAL 354 HA 0.06 0.19 0.82 -0.75 4.13 4.44 1dgrY1 VAL 354 HB 0.06 0.11 -0.19 -0.04 2.12 2.07 1dgrY1 VAL 354 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 1dgrY1 VAL 354 HG23 0.05 -0.01 -0.04 -0.04 0.95 0.92 1dgrY1 ALA 355 H 0.05 0.37 0.20 -0.55 8.40 8.47 1dgrY1 ALA 355 HA 0.05 0.09 0.59 -0.75 4.34 4.32 1dgrY1 ALA 355 HB3 0.05 0.02 -0.06 -0.04 1.41 1.38 1dgrY1 LEU 356 H 0.08 0.27 0.16 -0.55 8.37 8.33 1dgrY1 LEU 356 HA 0.05 0.14 0.66 -0.75 4.35 4.45 1dgrY1 LEU 356 HB2 0.05 0.02 0.01 -0.04 1.64 1.68 1dgrY1 LEU 356 HB3 0.05 0.12 -0.07 -0.04 1.64 1.70 1dgrY1 LEU 356 HG 0.09 -0.02 -0.10 -0.04 1.64 1.58 1dgrY1 LEU 356 HD13 0.05 0.00 -0.12 -0.04 0.93 0.83 1dgrY1 LEU 356 HD23 0.07 -0.02 -0.17 -0.04 0.89 0.73 1dgrY1 LYS 357 H 0.05 0.22 0.16 -0.55 8.42 8.29 1dgrY1 LYS 357 HA 0.06 0.15 0.91 -0.75 4.32 4.68 1dgrY1 LYS 357 HB2 0.04 0.02 -0.05 -0.04 1.87 1.84 1dgrY1 LYS 357 HB3 0.03 -0.00 0.06 -0.04 1.79 1.84 1dgrY1 LYS 357 HG2 0.03 0.05 -0.37 -0.04 1.46 1.14 1dgrY1 LYS 357 HG3 0.04 -0.04 0.01 -0.04 1.46 1.43 1dgrY1 LYS 357 HD2 0.03 0.04 -0.02 -0.04 1.69 1.69 1dgrY1 LYS 357 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 1dgrY1 LYS 357 HE2 0.02 -0.00 -0.12 -0.04 2.99 2.85 1dgrY1 LYS 357 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.87 1dgrY1 ALA 358 H 0.04 0.17 0.14 -0.55 8.40 8.20 1dgrY1 ALA 358 HA 0.02 0.04 0.58 -0.75 4.34 4.22 1dgrY1 ALA 358 HB3 0.00 0.08 0.18 -0.04 1.41 1.62 1dgrY1 ALA 359 H 0.02 0.21 0.24 -0.55 8.40 8.32 1dgrY1 ALA 359 HA 0.01 0.07 0.38 -0.75 4.34 4.05 1dgrY1 ALA 359 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 1dgrY1 SER 360 H 0.01 0.17 -0.24 -0.55 8.46 7.85 1dgrY1 SER 360 HA 0.00 0.14 0.48 -0.75 4.49 4.36 1dgrY1 SER 360 HB2 0.00 -0.04 0.13 -0.04 3.95 3.99 1dgrY1 SER 360 HB3 0.00 0.04 -0.19 -0.04 3.93 3.75 1dgrY1 ASP 361 H -0.00 0.13 0.09 -0.55 8.40 8.07 1dgrY1 ASP 361 HA -0.02 0.04 0.49 -0.75 4.63 4.38 1dgrY1 ASP 361 HB2 -0.01 -0.02 0.16 -0.04 2.71 2.80 1dgrY1 ASP 361 HB3 -0.02 0.05 0.00 -0.04 2.70 2.70 1dgrY1 LEU 362 H -0.02 0.13 0.26 -0.55 8.37 8.18 1dgrY1 LEU 362 HA -0.01 0.18 0.97 -0.75 4.35 4.74 1dgrY1 LEU 362 HB2 -0.00 0.01 -0.03 -0.04 1.64 1.58 1dgrY1 LEU 362 HB3 -0.01 -0.02 0.12 -0.04 1.64 1.69 1dgrY1 LEU 362 HG 0.00 -0.03 -0.35 -0.04 1.64 1.22 1dgrY1 LEU 362 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1dgrY1 LEU 362 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 1dgrY1 ASN 363 H -0.01 0.26 0.12 -0.55 8.53 8.36 1dgrY1 ASN 363 HA -0.02 0.15 0.76 -0.75 4.76 4.89 1dgrY1 ASN 363 HB2 -0.01 0.04 -0.07 -0.04 2.88 2.80 1dgrY1 ASN 363 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.79 1dgrY1 ASN 363 HD21 -0.00 0.02 -0.07 -0.04 7.03 6.93 1dgrY1 ASN 363 HD22 -0.01 -0.03 0.12 -0.04 7.74 7.78 1dgrY1 MET 364 H 0.00 0.24 0.12 -0.55 8.47 8.28 1dgrY1 MET 364 HA 0.01 0.19 0.92 -0.75 4.52 4.88 1dgrY1 MET 364 HB2 0.02 -0.01 -0.06 -0.04 2.15 2.06 1dgrY1 MET 364 HB3 0.01 0.06 -0.02 -0.04 2.03 2.05 1dgrY1 MET 364 HG2 0.01 0.13 -0.29 -0.04 2.63 2.44 1dgrY1 MET 364 HG3 0.01 -0.09 -0.36 -0.04 2.56 2.08 1dgrY1 MET 364 HE3 0.01 0.01 -0.07 -0.04 2.10 2.01 1dgrY1 VAL 365 H 0.01 0.25 0.15 -0.55 8.24 8.10 1dgrY1 VAL 365 HA 0.01 0.17 0.92 -0.75 4.13 4.47 1dgrY1 VAL 365 HB 0.00 -0.01 0.10 -0.04 2.12 2.17 1dgrY1 VAL 365 HG13 0.00 0.00 -0.16 -0.04 0.97 0.78 1dgrY1 VAL 365 HG23 0.00 -0.00 -0.13 -0.04 0.95 0.78 1dgrY1 GLY 366 H 0.01 0.20 0.14 -0.55 8.43 8.23 1dgrY1 GLY 366 HA2 0.00 0.22 0.98 -0.51 4.01 4.70 1dgrY1 GLY 366 HA3 0.01 0.03 0.23 -0.51 4.01 3.77 1dgrY1 ILE 367 H -0.01 0.29 0.10 -0.55 8.25 8.08 1dgrY1 ILE 367 HA -0.01 0.15 0.86 -0.75 4.18 4.43 1dgrY1 ILE 367 HB -0.01 -0.00 0.12 -0.04 1.89 1.95 1dgrY1 ILE 367 HG12 -0.00 0.06 -0.10 -0.04 1.49 1.40 1dgrY1 ILE 367 HG13 -0.00 -0.07 -0.46 -0.04 1.21 0.64 1dgrY1 ILE 367 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.73 1dgrY1 ILE 367 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.77 1dgrY1 GLY 368 H -0.01 0.18 0.06 -0.55 8.43 8.12 1dgrY1 GLY 368 HA2 -0.02 0.18 0.90 -0.51 4.01 4.56 1dgrY1 GLY 368 HA3 -0.02 0.05 0.27 -0.51 4.01 3.80 1dgrY1 VAL 369 H -0.03 0.21 0.16 -0.55 8.24 8.03 1dgrY1 VAL 369 HA -0.02 0.12 0.86 -0.75 4.13 4.33 1dgrY1 VAL 369 HB -0.02 -0.03 0.09 -0.04 2.12 2.12 1dgrY1 VAL 369 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 1dgrY1 VAL 369 HG23 -0.03 0.02 -0.04 -0.04 0.95 0.86 1dgrY1 ASN 370 H -0.02 0.13 0.16 -0.55 8.53 8.26 1dgrY1 ASN 370 HA -0.01 0.01 0.32 -0.75 4.76 4.32 1dgrY1 ASN 370 HB2 -0.02 -0.06 -0.12 -0.04 2.88 2.63 1dgrY1 ASN 370 HB3 -0.02 0.23 0.24 -0.04 2.79 3.19 1dgrY1 ASN 370 HD21 -0.01 0.01 0.04 -0.04 7.03 7.02 1dgrY1 ASN 370 HD22 -0.02 0.02 0.08 -0.04 7.74 7.78 1dgrY1 ALA 371 H -0.01 0.00 -0.20 -0.55 8.40 7.64 1dgrY1 ALA 371 HA -0.01 0.15 0.17 -0.75 4.34 3.89 1dgrY1 ALA 371 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36 1dgrY1 GLU 372 H -0.01 -0.01 -0.16 -0.55 8.60 7.88 1dgrY1 GLU 372 HA -0.00 -0.03 0.36 -0.75 4.29 3.86 1dgrY1 GLU 372 HB2 -0.00 -0.05 0.09 -0.04 2.09 2.09 1dgrY1 GLU 372 HB3 -0.00 0.04 0.03 -0.04 1.99 2.01 1dgrY1 GLU 372 HG2 -0.00 0.05 -0.09 -0.04 2.34 2.25 1dgrY1 GLU 372 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 1dgrY1 ASN 373 H -0.00 0.07 0.21 -0.55 8.53 8.26 1dgrY1 ASN 373 HA 0.00 -0.01 0.34 -0.75 4.76 4.34 1dgrY1 ASN 373 HB2 -0.00 -0.02 -0.64 -0.04 2.88 2.17 1dgrY1 ASN 373 HB3 -0.00 0.04 0.18 -0.04 2.79 2.97 1dgrY1 ASN 373 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 1dgrY1 ASN 373 HD22 0.00 -0.04 -0.10 -0.04 7.74 7.56 1dgrY1 ASN 374 H -0.00 0.39 -0.12 -0.55 8.53 8.25 1dgrY1 ASN 374 HA -0.01 0.06 0.46 -0.75 4.76 4.52 1dgrY1 ASN 374 HB2 -0.01 0.11 0.06 -0.04 2.88 3.00 1dgrY1 ASN 374 HB3 -0.01 -0.08 0.07 -0.04 2.79 2.73 1dgrY1 ASN 374 HD21 -0.02 -0.02 -0.21 -0.04 7.03 6.74 1dgrY1 ASN 374 HD22 -0.01 -0.05 -0.20 -0.04 7.74 7.45 1dgrY1 GLU 375 H -0.00 0.24 0.22 -0.55 8.60 8.51 1dgrY1 GLU 375 HA 0.01 0.10 0.79 -0.75 4.29 4.45 1dgrY1 GLU 375 HB2 0.01 0.08 -0.12 -0.04 2.09 2.02 1dgrY1 GLU 375 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 1dgrY1 GLU 375 HG2 0.03 0.04 -0.25 -0.04 2.34 2.12 1dgrY1 GLU 375 HG3 0.03 -0.03 0.06 -0.04 2.34 2.36 1dgrY1 ARG 376 H 0.03 0.16 0.11 -0.55 8.46 8.21 1dgrY1 ARG 376 HA -0.07 0.13 0.80 -0.75 4.34 4.45 1dgrY1 ARG 376 HB2 -0.02 -0.02 0.01 -0.04 1.90 1.83 1dgrY1 ARG 376 HB3 0.06 -0.01 0.11 -0.04 1.80 1.92 1dgrY1 ARG 376 HG2 -0.59 0.03 -0.15 -0.04 1.67 0.92 1dgrY1 ARG 376 HG3 -0.21 0.03 0.01 -0.04 1.67 1.46 1dgrY1 ARG 376 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.15 1dgrY1 ARG 376 HD3 -0.21 0.01 -0.04 -0.04 3.22 2.93 1dgrY1 ASN 377 H -0.10 0.21 0.18 -0.55 8.53 8.27 1dgrY1 ASN 377 HA 0.08 0.18 0.96 -0.75 4.76 5.22 1dgrY1 ASN 377 HB2 -0.02 -0.01 0.14 -0.04 2.88 2.95 1dgrY1 ASN 377 HB3 0.02 0.01 -0.01 -0.04 2.79 2.76 1dgrY1 ASN 377 HD21 0.01 0.01 -0.10 -0.04 7.03 6.91 1dgrY1 ASN 377 HD22 -0.01 0.01 0.00 -0.04 7.74 7.70 1dgrY1 PHE 378 H 0.30 0.50 0.33 -0.55 8.34 8.92 1dgrY1 PHE 378 HA 0.02 0.13 0.91 -0.75 4.62 4.92 1dgrY1 PHE 378 HB2 0.01 0.31 0.05 -0.04 3.15 3.48 1dgrY1 PHE 378 HB3 -0.01 0.03 0.08 -0.04 3.06 3.12 1dgrY1 PHE 378 HD2 0.05 0.05 0.04 -0.04 7.28 7.38 1dgrY1 PHE 378 HE2 0.01 0.02 -0.00 -0.04 7.38 7.36 1dgrY1 PHE 378 HZ -0.08 -0.02 -0.02 -0.04 7.32 7.15 1dgrY1 LEU 379 H 0.12 0.14 0.23 -0.55 8.37 8.31 1dgrY1 LEU 379 HA 0.06 0.08 0.89 -0.75 4.35 4.62 1dgrY1 LEU 379 HB2 0.04 0.01 0.07 -0.04 1.64 1.72 1dgrY1 LEU 379 HB3 0.04 0.02 0.10 -0.04 1.64 1.75 1dgrY1 LEU 379 HG 0.02 0.01 -0.14 -0.04 1.64 1.49 1dgrY1 LEU 379 HD13 0.01 0.01 0.00 -0.04 0.93 0.92 1dgrY1 LEU 379 HD23 0.04 0.00 -0.05 -0.04 0.89 0.84 1dgrY1 ALA 380 H 0.13 0.15 0.12 -0.55 8.40 8.25 1dgrY1 ALA 380 HA 0.01 0.22 0.68 -0.75 4.34 4.50 1dgrY1 ALA 380 HB3 0.03 -0.00 -0.05 -0.04 1.41 1.35 1dgrY1 GLY 381 H -0.01 0.14 0.09 -0.55 8.43 8.10 1dgrY1 GLY 381 HA2 -0.06 0.08 0.24 -0.51 4.01 3.76 1dgrY1 GLY 381 HA3 -0.14 -0.01 0.74 -0.51 4.01 4.09 1dgrY1 HIS 382 H -0.11 0.22 0.21 -0.55 8.41 8.18 1dgrY1 HIS 382 HA -0.09 0.30 0.87 -0.75 4.63 4.95 1dgrY1 HIS 382 HB2 -0.10 0.19 -0.04 -0.04 3.26 3.27 1dgrY1 HIS 382 HB3 -0.15 -0.11 -0.01 -0.04 3.20 2.89 1dgrY1 HIS 382 HD2 -0.07 -0.08 -0.09 -0.04 6.97 6.69 1dgrY1 HIS 382 HE1 -0.03 -0.02 0.02 -0.04 7.75 7.68 1dgrY1 LYS 383 H -0.33 -0.00 0.09 -0.55 8.42 7.62 1dgrY1 LYS 383 HA -0.22 0.18 0.83 -0.75 4.32 4.36 1dgrY1 LYS 383 HB2 -0.43 -0.05 0.08 -0.04 1.87 1.42 1dgrY1 LYS 383 HB3 -0.08 0.01 0.02 -0.04 1.79 1.70 1dgrY1 LYS 383 HG2 -0.04 0.04 -0.01 -0.04 1.46 1.41 1dgrY1 LYS 383 HG3 -0.05 -0.01 -0.11 -0.04 1.46 1.25 1dgrY1 LYS 383 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 1dgrY1 LYS 383 HD3 -0.14 -0.05 0.01 -0.04 1.68 1.46 1dgrY1 LYS 383 HE2 0.10 -0.01 -0.00 -0.04 2.99 3.04 1dgrY1 LYS 383 HE3 0.08 -0.00 -0.01 -0.04 2.99 3.01 1dgrY1 GLU 384 H -0.08 0.16 0.12 -0.55 8.60 8.26 1dgrY1 GLU 384 HA 0.03 0.04 0.27 -0.75 4.29 3.87 1dgrY1 GLU 384 HB2 0.11 0.13 0.06 -0.04 2.09 2.34 1dgrY1 GLU 384 HB3 0.20 0.03 0.22 -0.04 1.99 2.40 1dgrY1 GLU 384 HG2 0.07 0.03 0.02 -0.04 2.34 2.42 1dgrY1 GLU 384 HG3 0.06 -0.13 -0.27 -0.04 2.34 1.96 1dgrY1 ASN 385 H -0.06 0.18 -0.34 -0.55 8.53 7.76 1dgrY1 ASN 385 HA 0.08 0.32 0.59 -0.75 4.76 4.99 1dgrY1 ASN 385 HB2 -0.06 0.13 -0.53 -0.04 2.88 2.39 1dgrY1 ASN 385 HB3 -0.07 0.01 -0.03 -0.04 2.79 2.66 1dgrY1 ASN 385 HD21 0.00 0.11 -0.42 -0.04 7.03 6.68 1dgrY1 ASN 385 HD22 -0.01 0.14 -0.63 -0.04 7.74 7.19 1dgrY1 VAL 386 H 0.07 0.51 0.17 -0.55 8.24 8.44 1dgrY1 VAL 386 HA 0.03 0.02 0.27 -0.75 4.13 3.70 1dgrY1 VAL 386 HB 0.04 -0.01 0.01 -0.04 2.12 2.12 1dgrY1 VAL 386 HG13 0.05 0.02 0.02 -0.04 0.97 1.01 1dgrY1 VAL 386 HG23 0.05 0.07 -0.08 -0.04 0.95 0.95 1dgrY1 ILE 387 H 0.05 0.17 -0.25 -0.55 8.25 7.67 1dgrY1 ILE 387 HA 0.09 0.07 0.42 -0.75 4.18 4.01 1dgrY1 ILE 387 HB 0.02 0.06 -0.00 -0.04 1.89 1.93 1dgrY1 ILE 387 HG12 0.12 -0.01 0.01 -0.04 1.49 1.56 1dgrY1 ILE 387 HG13 0.06 -0.05 0.09 -0.04 1.21 1.27 1dgrY1 ILE 387 HG23 0.12 0.00 -0.03 -0.04 0.93 0.98 1dgrY1 ILE 387 HD13 0.05 0.05 0.06 -0.04 0.88 0.99 1dgrY1 ARG 388 H 0.01 0.24 -0.32 -0.55 8.46 7.84 1dgrY1 ARG 388 HA 0.00 0.05 0.31 -0.75 4.34 3.95 1dgrY1 ARG 388 HB2 -0.04 0.18 0.09 -0.04 1.90 2.09 1dgrY1 ARG 388 HB3 -0.05 -0.05 0.00 -0.04 1.80 1.66 1dgrY1 ARG 388 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.60 1dgrY1 ARG 388 HG3 -0.02 -0.08 -0.01 -0.04 1.67 1.51 1dgrY1 ARG 388 HD2 -0.04 0.18 0.05 -0.04 3.22 3.38 1dgrY1 ARG 388 HD3 -0.08 -0.00 0.02 -0.04 3.22 3.11 1dgrY1 GLN 389 H 0.02 0.29 -0.61 -0.55 8.47 7.61 1dgrY1 GLN 389 HA 0.00 0.10 0.55 -0.75 4.36 4.26 1dgrY1 GLN 389 HB2 0.02 0.12 0.00 -0.04 2.15 2.25 1dgrY1 GLN 389 HB3 0.01 -0.07 0.07 -0.04 2.02 1.98 1dgrY1 GLN 389 HG2 0.00 0.10 -0.10 -0.04 2.40 2.36 1dgrY1 GLN 389 HG3 0.01 -0.06 -0.06 -0.04 2.39 2.23 1dgrY1 GLN 389 HE21 -0.05 -0.00 -0.09 -0.04 6.97 6.79 1dgrY1 GLN 389 HE22 -0.04 -0.02 -0.14 -0.04 7.69 7.46 1dgrY1 ILE 390 H 0.04 0.45 -0.25 -0.55 8.25 7.94 1dgrY1 ILE 390 HA 0.02 0.06 0.57 -0.75 4.18 4.07 1dgrY1 ILE 390 HB 0.09 0.07 0.11 -0.04 1.89 2.12 1dgrY1 ILE 390 HG12 0.03 -0.05 -0.02 -0.04 1.49 1.41 1dgrY1 ILE 390 HG13 0.05 0.11 0.07 -0.04 1.21 1.40 1dgrY1 ILE 390 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 1dgrY1 ILE 390 HD13 0.07 -0.02 -0.01 -0.04 0.88 0.89 1dgrY1 PRO 391 HA 0.02 0.10 0.40 -0.51 4.44 4.44 1dgrY1 PRO 391 HB2 0.01 -0.17 0.06 -0.04 2.28 2.14 1dgrY1 PRO 391 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 1dgrY1 PRO 391 HG2 0.01 0.02 0.11 -0.04 2.03 2.12 1dgrY1 PRO 391 HG3 0.01 0.14 0.12 -0.04 2.03 2.26 1dgrY1 PRO 391 HD2 0.01 0.01 0.21 -0.04 3.68 3.86 1dgrY1 PRO 391 HD3 0.01 0.33 0.36 -0.04 3.65 4.31 1dgrY1 ARG 392 H 0.02 0.18 0.17 -0.55 8.46 8.27 1dgrY1 ARG 392 HA 0.04 0.15 0.40 -0.75 4.34 4.17 1dgrY1 ARG 392 HB2 0.02 0.12 0.12 -0.04 1.90 2.12 1dgrY1 ARG 392 HB3 0.02 -0.03 0.13 -0.04 1.80 1.87 1dgrY1 ARG 392 HG2 0.02 -0.01 -0.15 -0.04 1.67 1.49 1dgrY1 ARG 392 HG3 0.02 -0.09 -0.07 -0.04 1.67 1.50 1dgrY1 ARG 392 HD2 0.01 0.04 -0.02 -0.04 3.22 3.21 1dgrY1 ARG 392 HD3 0.01 -0.09 -0.07 -0.04 3.22 3.04 1dgrY1 GLN 393 H 0.01 0.10 -0.13 -0.55 8.47 7.91 1dgrY1 GLN 393 HA 0.01 0.05 0.35 -0.75 4.36 4.02 1dgrY1 GLN 393 HB2 0.01 0.02 0.01 -0.04 2.15 2.14 1dgrY1 GLN 393 HB3 0.01 0.06 0.04 -0.04 2.02 2.08 1dgrY1 GLN 393 HG2 0.01 0.07 0.03 -0.04 2.40 2.46 1dgrY1 GLN 393 HG3 0.01 -0.02 0.06 -0.04 2.39 2.40 1dgrY1 GLN 393 HE21 0.01 0.04 0.04 -0.04 6.97 7.01 1dgrY1 GLN 393 HE22 0.00 0.05 0.02 -0.04 7.69 7.73 1dgrY1 VAL 394 H 0.01 0.10 -0.23 -0.55 8.24 7.57 1dgrY1 VAL 394 HA -0.01 0.09 0.53 -0.75 4.13 3.98 1dgrY1 VAL 394 HB -0.01 -0.01 0.04 -0.04 2.12 2.10 1dgrY1 VAL 394 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 1dgrY1 VAL 394 HG23 -0.03 0.02 -0.14 -0.04 0.95 0.75 1dgrY1 SER 395 H 0.04 0.64 -0.13 -0.55 8.46 8.46 1dgrY1 SER 395 HA 0.08 0.04 0.34 -0.75 4.49 4.19 1dgrY1 SER 395 HB2 0.09 -0.04 0.09 -0.04 3.95 4.05 1dgrY1 SER 395 HB3 0.24 -0.05 -0.10 -0.04 3.93 3.97 1dgrY1 ASP 396 H 0.05 0.55 -0.21 -0.55 8.40 8.25 1dgrY1 ASP 396 HA 0.08 0.05 0.31 -0.75 4.63 4.31 1dgrY1 ASP 396 HB2 0.04 -0.26 0.22 -0.04 2.71 2.67 1dgrY1 ASP 396 HB3 0.02 0.28 0.18 -0.04 2.70 3.14 1dgrY1 LEU 397 H -0.00 0.18 -0.39 -0.55 8.37 7.61 1dgrY1 LEU 397 HA -0.01 0.09 0.58 -0.75 4.35 4.25 1dgrY1 LEU 397 HB2 -0.03 0.06 0.14 -0.04 1.64 1.77 1dgrY1 LEU 397 HB3 -0.03 -0.05 0.04 -0.04 1.64 1.56 1dgrY1 LEU 397 HG -0.00 0.12 0.06 -0.04 1.64 1.78 1dgrY1 LEU 397 HD13 -0.01 -0.04 -0.01 -0.04 0.93 0.83 1dgrY1 LEU 397 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 1dgrY1 THR 398 H -0.10 0.40 -0.10 -0.55 8.28 7.93 1dgrY1 THR 398 HA -0.18 0.11 0.78 -0.75 4.39 4.34 1dgrY1 THR 398 HB -0.37 -0.07 0.09 -0.04 4.32 3.93 1dgrY1 THR 398 HG23 -0.14 0.15 -0.03 -0.04 1.22 1.16 1dgrY1 PHE 399 H 0.01 0.51 -0.10 -0.55 8.34 8.20 1dgrY1 PHE 399 HA -0.00 0.20 1.00 -0.75 4.62 5.06 1dgrY1 PHE 399 HB2 -0.00 0.06 -0.06 -0.04 3.15 3.11 1dgrY1 PHE 399 HB3 -0.00 -0.17 -0.01 -0.04 3.06 2.83 1dgrY1 PHE 399 HD2 -0.00 0.01 -0.02 -0.04 7.28 7.23 1dgrY1 PHE 399 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 1dgrY1 PHE 399 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.22 1dgrY1 PRO 400 HA 0.05 0.10 0.43 -0.51 4.44 4.51 1dgrY1 PRO 400 HB2 0.04 -0.02 0.00 -0.04 2.28 2.26 1dgrY1 PRO 400 HB3 0.05 0.02 0.11 -0.04 2.02 2.16 1dgrY1 PRO 400 HG2 0.07 -0.06 0.07 -0.04 2.03 2.07 1dgrY1 PRO 400 HG3 0.07 0.03 0.07 -0.04 2.03 2.16 1dgrY1 PRO 400 HD2 0.31 0.06 0.23 -0.04 3.68 4.25 1dgrY1 PRO 400 HD3 0.13 0.17 0.17 -0.04 3.65 4.09 1dgrY1 GLY 401 H 0.09 -0.01 -0.30 -0.55 8.43 7.67 1dgrY1 GLY 401 HA2 0.03 0.08 0.50 -0.51 4.01 4.11 1dgrY1 GLY 401 HA3 0.02 -0.06 0.26 -0.51 4.01 3.72 1dgrY1 SER 402 H 0.02 0.00 0.15 -0.55 8.46 8.09 1dgrY1 SER 402 HA 0.04 0.38 0.83 -0.75 4.49 4.98 1dgrY1 SER 402 HB2 0.02 -0.01 0.14 -0.04 3.95 4.06 1dgrY1 SER 402 HB3 0.02 0.14 0.09 -0.04 3.93 4.13 1dgrY1 GLY 403 H 0.03 0.23 0.16 -0.55 8.43 8.31 1dgrY1 GLY 403 HA2 0.06 0.13 0.30 -0.51 4.01 3.98 1dgrY1 GLY 403 HA3 0.03 0.07 0.35 -0.51 4.01 3.95 1dgrY1 GLU 404 H 0.02 0.08 -0.15 -0.55 8.60 8.00 1dgrY1 GLU 404 HA 0.01 0.11 0.43 -0.75 4.29 4.09 1dgrY1 GLU 404 HB2 0.01 -0.06 0.08 -0.04 2.09 2.08 1dgrY1 GLU 404 HB3 0.00 0.07 -0.05 -0.04 1.99 1.97 1dgrY1 GLU 404 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 1dgrY1 GLU 404 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1dgrY1 GLU 405 H 0.01 0.01 -0.19 -0.55 8.60 7.88 1dgrY1 GLU 405 HA -0.01 0.05 0.37 -0.75 4.29 3.95 1dgrY1 GLU 405 HB2 0.00 -0.05 0.20 -0.04 2.09 2.20 1dgrY1 GLU 405 HB3 -0.01 0.06 0.02 -0.04 1.99 2.01 1dgrY1 GLU 405 HG2 -0.00 0.06 0.05 -0.04 2.34 2.40 1dgrY1 GLU 405 HG3 0.00 -0.06 0.07 -0.04 2.34 2.31 1dgrY1 VAL 406 H -0.00 0.73 -0.16 -0.55 8.24 8.26 1dgrY1 VAL 406 HA -0.10 -0.01 0.32 -0.75 4.13 3.59 1dgrY1 VAL 406 HB 0.02 0.07 -0.02 -0.04 2.12 2.15 1dgrY1 VAL 406 HG13 -0.13 0.01 -0.20 -0.04 0.97 0.60 1dgrY1 VAL 406 HG23 0.01 0.02 -0.23 -0.04 0.95 0.71 1dgrY1 GLU 407 H -0.00 0.50 -0.20 -0.55 8.60 8.35 1dgrY1 GLU 407 HA -0.01 0.05 0.35 -0.75 4.29 3.92 1dgrY1 GLU 407 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 1dgrY1 GLU 407 HB3 0.00 0.06 0.17 -0.04 1.99 2.18 1dgrY1 GLU 407 HG2 0.01 -0.00 -0.16 -0.04 2.34 2.14 1dgrY1 GLU 407 HG3 0.01 0.04 0.04 -0.04 2.34 2.38 1dgrY1 GLU 408 H -0.01 0.52 -0.11 -0.55 8.60 8.46 1dgrY1 GLU 408 HA -0.01 0.05 0.45 -0.75 4.29 4.03 1dgrY1 GLU 408 HB2 -0.01 0.07 0.15 -0.04 2.09 2.25 1dgrY1 GLU 408 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.88 1dgrY1 GLU 408 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.28 1dgrY1 GLU 408 HG3 -0.01 0.17 0.01 -0.04 2.34 2.48 1dgrY1 LEU 409 H -0.03 0.56 -0.04 -0.55 8.37 8.31 1dgrY1 LEU 409 HA -0.03 -0.04 0.40 -0.75 4.35 3.93 1dgrY1 LEU 409 HB2 -0.05 -0.01 0.13 -0.04 1.64 1.67 1dgrY1 LEU 409 HB3 -0.08 0.18 0.15 -0.04 1.64 1.85 1dgrY1 LEU 409 HG -0.07 0.02 -0.15 -0.04 1.64 1.40 1dgrY1 LEU 409 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.89 1dgrY1 LEU 409 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.72 1dgrY1 LEU 410 H -0.04 0.48 -0.30 -0.55 8.37 7.96 1dgrY1 LEU 410 HA -0.03 -0.01 0.45 -0.75 4.35 4.00 1dgrY1 LEU 410 HB2 -0.02 0.14 0.04 -0.04 1.64 1.76 1dgrY1 LEU 410 HB3 -0.02 -0.04 0.09 -0.04 1.64 1.63 1dgrY1 LEU 410 HG -0.09 0.16 0.01 -0.04 1.64 1.68 1dgrY1 LEU 410 HD13 -0.04 -0.04 -0.20 -0.04 0.93 0.61 1dgrY1 LEU 410 HD23 -0.08 -0.03 -0.03 -0.04 0.89 0.72 1dgrY1 GLU 411 H -0.01 0.49 -0.57 -0.55 8.60 7.96 1dgrY1 GLU 411 HA 0.06 0.18 0.76 -0.75 4.29 4.53 1dgrY1 GLU 411 HB2 0.00 0.13 0.19 -0.04 2.09 2.37 1dgrY1 GLU 411 HB3 0.00 -0.10 0.04 -0.04 1.99 1.88 1dgrY1 GLU 411 HG2 0.03 0.16 -0.04 -0.04 2.34 2.44 1dgrY1 GLU 411 HG3 0.02 -0.12 -0.01 -0.04 2.34 2.19 1dgrY1 ASN 412 H -0.01 0.31 -0.08 -0.55 8.53 8.21 1dgrY1 ASN 412 HA -0.02 0.00 0.37 -0.75 4.76 4.36 1dgrY1 ASN 412 HB2 -0.02 0.04 0.15 -0.04 2.88 3.01 1dgrY1 ASN 412 HB3 -0.02 -0.08 0.02 -0.04 2.79 2.67 1dgrY1 ASN 412 HD21 -0.02 -0.08 -0.01 -0.04 7.03 6.88 1dgrY1 ASN 412 HD22 -0.02 0.03 0.09 -0.04 7.74 7.80 1dgrY1 GLN 413 H -0.01 0.16 -0.18 -0.55 8.47 7.89 1dgrY1 GLN 413 HA -0.02 -0.07 0.46 -0.75 4.36 3.98 1dgrY1 GLN 413 HB2 -0.01 0.00 0.07 -0.04 2.15 2.17 1dgrY1 GLN 413 HB3 -0.01 0.09 0.05 -0.04 2.02 2.11 1dgrY1 GLN 413 HG2 -0.01 -0.06 -0.07 -0.04 2.40 2.22 1dgrY1 GLN 413 HG3 -0.03 0.14 -0.20 -0.04 2.39 2.26 1dgrY1 GLN 413 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1dgrY1 GLN 413 HE22 0.00 0.03 -0.06 -0.04 7.69 7.62 1dgrY1 LYS 414 H -0.04 0.01 0.26 -0.55 8.42 8.11 1dgrY1 LYS 414 HA -0.14 0.25 0.76 -0.75 4.32 4.43 1dgrY1 LYS 414 HB2 -0.06 -0.10 0.11 -0.04 1.87 1.78 1dgrY1 LYS 414 HB3 -0.11 -0.04 0.09 -0.04 1.79 1.68 1dgrY1 LYS 414 HG2 -0.06 0.20 0.10 -0.04 1.46 1.66 1dgrY1 LYS 414 HG3 -0.06 -0.09 0.06 -0.04 1.46 1.32 1dgrY1 LYS 414 HD2 -0.14 -0.12 0.03 -0.04 1.69 1.42 1dgrY1 LYS 414 HD3 -0.14 0.14 -0.11 -0.04 1.68 1.53 1dgrY1 LYS 414 HE2 -0.05 0.23 0.04 -0.04 2.99 3.17 1dgrY1 LYS 414 HE3 -0.06 -0.15 0.02 -0.04 2.99 2.77 1dgrY1 GLU 415 H -0.04 -0.06 0.07 -0.55 8.60 8.03 1dgrY1 GLU 415 HA -0.05 0.12 0.53 -0.75 4.29 4.14 1dgrY1 GLU 415 HB2 -0.02 -0.09 0.11 -0.04 2.09 2.05 1dgrY1 GLU 415 HB3 -0.02 0.18 0.05 -0.04 1.99 2.16 1dgrY1 GLU 415 HG2 -0.00 -0.05 0.09 -0.04 2.34 2.33 1dgrY1 GLU 415 HG3 0.02 0.03 0.13 -0.04 2.34 2.48 1dgrY1 SER 416 H -0.11 0.30 0.24 -0.55 8.46 8.34 1dgrY1 SER 416 HA -0.39 0.04 0.85 -0.75 4.49 4.22 1dgrY1 SER 416 HB2 -0.48 0.04 0.11 -0.04 3.95 3.58 1dgrY1 SER 416 HB3 -1.45 0.08 0.10 -0.04 3.93 2.61 1dgrY1 TYR 417 H -0.64 0.22 0.08 -0.55 8.29 7.40 1dgrY1 TYR 417 HA -0.44 0.05 0.40 -0.75 4.56 3.82 1dgrY1 TYR 417 HB2 -0.55 0.06 0.25 -0.04 3.06 2.78 1dgrY1 TYR 417 HB3 -0.80 0.00 0.03 -0.04 2.98 2.17 1dgrY1 TYR 417 HD2 -1.03 0.06 -0.05 -0.04 7.15 6.09 1dgrY1 TYR 417 HE2 -0.38 0.04 -0.06 -0.04 6.85 6.41 1dgrY1 PHE 418 H 0.03 0.54 0.40 -0.55 8.34 8.76 1dgrY1 PHE 418 HA 0.09 0.15 0.90 -0.75 4.62 5.01 1dgrY1 PHE 418 HB2 0.07 -0.00 0.13 -0.04 3.15 3.30 1dgrY1 PHE 418 HB3 0.06 0.02 0.07 -0.04 3.06 3.16 1dgrY1 PHE 418 HD2 0.09 0.03 0.05 -0.04 7.28 7.41 1dgrY1 PHE 418 HE2 0.05 0.00 -0.01 -0.04 7.38 7.38 1dgrY1 PHE 418 HZ 0.04 -0.00 -0.02 -0.04 7.32 7.29 1dgrY1 VAL 419 H 0.17 0.23 0.11 -0.55 8.24 8.20 1dgrY1 VAL 419 HA 0.08 0.17 0.77 -0.75 4.13 4.40 1dgrY1 VAL 419 HB 0.03 -0.04 0.05 -0.04 2.12 2.12 1dgrY1 VAL 419 HG13 0.01 -0.01 -0.46 -0.04 0.97 0.47 1dgrY1 VAL 419 HG23 0.05 0.02 -0.29 -0.04 0.95 0.69 1dgrY1 ASP 420 H 0.03 0.15 0.12 -0.55 8.40 8.15 1dgrY1 ASP 420 HA 0.04 0.08 0.64 -0.75 4.63 4.63 1dgrY1 ASP 420 HB2 0.02 0.03 0.12 -0.04 2.71 2.84 1dgrY1 ASP 420 HB3 0.02 0.03 0.22 -0.04 2.70 2.93 1dgrY1 GLY 421 H 0.04 0.18 0.16 -0.55 8.43 8.27 1dgrY1 GLY 421 HA2 0.03 0.16 0.45 -0.51 4.01 4.15 1dgrY1 GLY 421 HA3 0.04 -0.01 0.32 -0.51 4.01 3.85 1dgrY1 GLN 422 H 0.02 0.05 -0.56 -0.55 8.47 7.44 1dgrY1 GLN 422 HA 0.01 0.13 0.46 -0.75 4.36 4.20 1dgrY1 GLN 422 HB2 0.01 0.01 0.00 -0.04 2.15 2.13 1dgrY1 GLN 422 HB3 0.01 0.01 -0.02 -0.04 2.02 1.98 1dgrY1 GLN 422 HG2 0.01 -0.07 -0.03 -0.04 2.40 2.27 1dgrY1 GLN 422 HG3 0.01 0.02 -0.01 -0.04 2.39 2.36 1dgrY1 GLN 422 HE21 0.01 0.07 -0.09 -0.04 6.97 6.93 1dgrY1 GLN 422 HE22 0.01 -0.08 -0.05 -0.04 7.69 7.53 1dgrY1 PRO 423 HA 0.01 0.13 0.20 -0.51 4.44 4.27 1dgrY1 PRO 423 HB2 0.01 0.00 0.07 -0.04 2.28 2.31 1dgrY1 PRO 423 HB3 0.01 0.03 0.06 -0.04 2.02 2.07 1dgrY1 PRO 423 HG2 0.01 0.02 0.06 -0.04 2.03 2.07 1dgrY1 PRO 423 HG3 0.01 0.08 0.03 -0.04 2.03 2.11 1dgrY1 PRO 423 HD2 0.01 0.07 0.15 -0.04 3.68 3.86 1dgrY1 PRO 423 HD3 0.01 0.19 0.23 -0.04 3.65 4.04