============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 7 1.000 104.707 -0.583 -7.985 -99.200 -91.000 PHE 45 1.000 103.624 -1.531 -12.425 -99.200 -91.000 HIS 56 0.900 84.120 10.638 5.572 -99.200 -91.000 PHE 59 1.000 95.433 10.790 5.313 -99.200 -91.000 PHE 62 1.000 109.473 6.066 9.079 -99.200 -91.000 HIS 89 0.900 101.892 -4.652 10.120 -99.200 -91.000 HIS 96 0.900 102.175 -16.477 8.815 -99.200 -91.000 PHE 97 1.000 107.716 -12.730 6.752 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u7qA18 ASN 316 H -0.02 0.15 -0.08 -0.55 8.53 8.03 1u7qA18 ASN 316 HA -0.01 0.00 0.21 -0.75 4.76 4.21 1u7qA18 ASN 316 HB2 -0.03 -0.14 0.11 -0.04 2.88 2.78 1u7qA18 ASN 316 HB3 -0.02 0.03 -0.02 -0.04 2.79 2.74 1u7qA18 ASN 316 HD21 -0.04 -0.03 0.04 -0.04 7.03 6.96 1u7qA18 ASN 316 HD22 -0.03 0.02 0.04 -0.04 7.74 7.73 1u7qA18 ARG 317 H -0.02 0.11 0.08 -0.55 8.46 8.08 1u7qA18 ARG 317 HA -0.00 0.26 0.95 -0.75 4.34 4.80 1u7qA18 ARG 317 HB2 -0.02 -0.12 0.02 -0.04 1.90 1.75 1u7qA18 ARG 317 HB3 -0.00 0.05 -0.15 -0.04 1.80 1.66 1u7qA18 ARG 317 HG2 -0.01 0.13 -0.20 -0.04 1.67 1.55 1u7qA18 ARG 317 HG3 -0.01 -0.13 -0.35 -0.04 1.67 1.14 1u7qA18 ARG 317 HD2 -0.01 -0.08 -0.09 -0.04 3.22 3.00 1u7qA18 ARG 317 HD3 -0.00 0.05 -0.14 -0.04 3.22 3.08 1u7qA18 GLN 318 H 0.01 0.63 0.19 -0.55 8.47 8.74 1u7qA18 GLN 318 HA 0.00 0.06 0.91 -0.75 4.36 4.59 1u7qA18 GLN 318 HB2 0.00 -0.04 -0.17 -0.04 2.15 1.90 1u7qA18 GLN 318 HB3 0.01 0.05 0.04 -0.04 2.02 2.08 1u7qA18 GLN 318 HG2 0.02 0.25 -0.14 -0.04 2.40 2.49 1u7qA18 GLN 318 HG3 0.01 -0.08 0.05 -0.04 2.39 2.32 1u7qA18 GLN 318 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 1u7qA18 GLN 318 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.61 1u7qA18 ALA 319 H 0.01 0.03 -0.02 -0.55 8.40 7.88 1u7qA18 ALA 319 HA 0.04 -0.04 0.30 -0.75 4.34 3.89 1u7qA18 ALA 319 HB3 0.03 0.06 -0.19 -0.04 1.41 1.27 1u7qA18 SER 320 H 0.09 0.39 0.38 -0.55 8.46 8.77 1u7qA18 SER 320 HA 0.07 0.20 0.92 -0.75 4.49 4.93 1u7qA18 SER 320 HB2 0.05 -0.00 0.16 -0.04 3.95 4.12 1u7qA18 SER 320 HB3 0.05 -0.00 -0.01 -0.04 3.93 3.93 1u7qA18 GLU 321 H 0.13 0.41 0.33 -0.55 8.60 8.92 1u7qA18 GLU 321 HA 0.23 0.15 0.66 -0.75 4.29 4.58 1u7qA18 GLU 321 HB2 0.06 -0.05 -0.07 -0.04 2.09 1.99 1u7qA18 GLU 321 HB3 0.03 -0.01 -0.05 -0.04 1.99 1.92 1u7qA18 GLU 321 HG2 0.06 0.02 0.12 -0.04 2.34 2.50 1u7qA18 GLU 321 HG3 0.06 0.14 -0.46 -0.04 2.34 2.04 1u7qA18 PHE 322 H -0.34 0.25 0.13 -0.55 8.34 7.83 1u7qA18 PHE 322 HA 0.01 0.10 1.11 -0.75 4.62 5.07 1u7qA18 PHE 322 HB2 -0.04 0.11 -0.19 -0.04 3.15 2.99 1u7qA18 PHE 322 HB3 0.01 -0.09 -0.16 -0.04 3.06 2.77 1u7qA18 PHE 322 HD2 -0.03 -0.05 -0.31 -0.04 7.28 6.85 1u7qA18 PHE 322 HE2 -0.02 0.17 -0.21 -0.04 7.38 7.28 1u7qA18 PHE 322 HZ 0.15 -0.01 -0.12 -0.04 7.32 7.29 1u7qA18 ILE 323 H 0.08 0.39 0.29 -0.55 8.25 8.46 1u7qA18 ILE 323 HA -0.12 0.19 0.91 -0.75 4.18 4.41 1u7qA18 ILE 323 HB 0.01 -0.06 0.12 -0.04 1.89 1.92 1u7qA18 ILE 323 HG12 -0.02 0.01 -0.02 -0.04 1.49 1.43 1u7qA18 ILE 323 HG13 -0.06 0.09 -0.23 -0.04 1.21 0.97 1u7qA18 ILE 323 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.79 1u7qA18 ILE 323 HD13 0.01 -0.00 -0.12 -0.04 0.88 0.72 1u7qA18 PRO 324 HA 0.02 0.14 0.60 -0.51 4.44 4.69 1u7qA18 PRO 324 HB2 -0.01 0.12 -0.06 -0.04 2.28 2.30 1u7qA18 PRO 324 HB3 -0.01 0.06 -0.35 -0.04 2.02 1.67 1u7qA18 PRO 324 HG2 -0.04 0.01 0.13 -0.04 2.03 2.09 1u7qA18 PRO 324 HG3 -0.09 -0.20 0.10 -0.04 2.03 1.79 1u7qA18 PRO 324 HD2 -0.04 0.09 0.23 -0.04 3.68 3.91 1u7qA18 PRO 324 HD3 -0.13 0.17 0.31 -0.04 3.65 3.96 1u7qA18 ALA 325 H 0.03 0.82 -0.02 -0.55 8.40 8.68 1u7qA18 ALA 325 HA 0.04 -0.10 0.41 -0.75 4.34 3.93 1u7qA18 ALA 325 HB3 0.05 0.00 -0.36 -0.04 1.41 1.06 1u7qA18 GLN 326 H 0.04 -0.07 0.19 -0.55 8.47 8.08 1u7qA18 GLN 326 HA 0.01 0.03 0.43 -0.75 4.36 4.08 1u7qA18 GLN 326 HB2 0.02 -0.09 0.19 -0.04 2.15 2.23 1u7qA18 GLN 326 HB3 0.02 -0.00 0.18 -0.04 2.02 2.18 1u7qA18 GLN 326 HG2 0.01 -0.01 0.01 -0.04 2.40 2.37 1u7qA18 GLN 326 HG3 0.01 0.08 -0.14 -0.04 2.39 2.30 1u7qA18 GLN 326 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 1u7qA18 GLN 326 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 1u7qA18 GLY 327 H 0.01 0.10 0.21 -0.55 8.43 8.20 1u7qA18 GLY 327 HA2 0.01 -0.03 0.33 -0.51 4.01 3.80 1u7qA18 GLY 327 HA3 0.01 0.19 0.79 -0.51 4.01 4.50 1u7qA18 VAL 328 H 0.01 0.41 0.03 -0.55 8.24 8.14 1u7qA18 VAL 328 HA 0.01 0.10 0.90 -0.75 4.13 4.37 1u7qA18 VAL 328 HB 0.01 0.21 0.13 -0.04 2.12 2.42 1u7qA18 VAL 328 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.88 1u7qA18 VAL 328 HG23 0.02 0.05 -0.31 -0.04 0.95 0.67 1u7qA18 ASP 329 H 0.00 0.12 0.14 -0.55 8.40 8.12 1u7qA18 ASP 329 HA -0.02 0.13 0.51 -0.75 4.63 4.50 1u7qA18 ASP 329 HB2 0.00 -0.06 0.16 -0.04 2.71 2.77 1u7qA18 ASP 329 HB3 -0.01 -0.03 0.13 -0.04 2.70 2.76 1u7qA18 GLU 330 H -0.09 0.21 0.20 -0.55 8.60 8.37 1u7qA18 GLU 330 HA -0.08 0.11 0.32 -0.75 4.29 3.88 1u7qA18 GLU 330 HB2 -0.26 0.04 0.22 -0.04 2.09 2.04 1u7qA18 GLU 330 HB3 -0.50 -0.03 0.15 -0.04 1.99 1.57 1u7qA18 GLU 330 HG2 -1.26 -0.08 -0.17 -0.04 2.34 0.78 1u7qA18 GLU 330 HG3 -0.52 0.06 -0.02 -0.04 2.34 1.81 1u7qA18 LYS 331 H -0.11 0.10 -0.14 -0.55 8.42 7.72 1u7qA18 LYS 331 HA 0.07 0.12 0.29 -0.75 4.32 4.05 1u7qA18 LYS 331 HB2 0.07 0.07 0.08 -0.04 1.87 2.05 1u7qA18 LYS 331 HB3 0.03 -0.07 0.05 -0.04 1.79 1.76 1u7qA18 LYS 331 HG2 0.07 -0.04 -0.18 -0.04 1.46 1.28 1u7qA18 LYS 331 HG3 0.16 0.08 -0.10 -0.04 1.46 1.57 1u7qA18 LYS 331 HD2 0.06 -0.04 -0.05 -0.04 1.69 1.61 1u7qA18 LYS 331 HD3 0.09 0.08 -0.05 -0.04 1.68 1.76 1u7qA18 LYS 331 HE2 0.17 0.14 0.02 -0.04 2.99 3.28 1u7qA18 LYS 331 HE3 0.09 -0.11 0.02 -0.04 2.99 2.95 1u7qA18 THR 332 H 0.00 0.01 -0.43 -0.55 8.28 7.32 1u7qA18 THR 332 HA 0.01 0.03 0.30 -0.75 4.39 3.98 1u7qA18 THR 332 HB 0.00 0.30 0.12 -0.04 4.32 4.70 1u7qA18 THR 332 HG23 0.01 0.01 -0.05 -0.04 1.22 1.14 1u7qA18 LEU 333 H 0.02 0.47 -0.38 -0.55 8.37 7.94 1u7qA18 LEU 333 HA 0.00 -0.06 0.17 -0.75 4.35 3.70 1u7qA18 LEU 333 HB2 0.05 0.11 -0.24 -0.04 1.64 1.52 1u7qA18 LEU 333 HB3 0.12 0.18 0.04 -0.04 1.64 1.94 1u7qA18 LEU 333 HG 0.16 0.04 -0.62 -0.04 1.64 1.18 1u7qA18 LEU 333 HD13 -0.00 -0.04 -0.26 -0.04 0.93 0.58 1u7qA18 LEU 333 HD23 0.21 -0.11 -0.57 -0.04 0.89 0.39 1u7qA18 ALA 334 H 0.08 0.56 -0.30 -0.55 8.40 8.19 1u7qA18 ALA 334 HA -0.65 -0.00 0.28 -0.75 4.34 3.21 1u7qA18 ALA 334 HB3 -0.07 0.02 0.02 -0.04 1.41 1.35 1u7qA18 ASP 335 H -0.02 0.61 -0.14 -0.55 8.40 8.29 1u7qA18 ASP 335 HA -0.02 0.07 0.32 -0.75 4.63 4.25 1u7qA18 ASP 335 HB2 0.01 0.05 0.05 -0.04 2.71 2.77 1u7qA18 ASP 335 HB3 -0.01 0.04 0.12 -0.04 2.70 2.82 1u7qA18 ALA 336 H -0.03 0.54 -0.15 -0.55 8.40 8.21 1u7qA18 ALA 336 HA -0.03 -0.05 0.32 -0.75 4.34 3.84 1u7qA18 ALA 336 HB3 -0.02 0.03 -0.02 -0.04 1.41 1.36 1u7qA18 ALA 337 H -0.10 0.46 -0.55 -0.55 8.40 7.67 1u7qA18 ALA 337 HA -0.08 -0.06 0.20 -0.75 4.34 3.65 1u7qA18 ALA 337 HB3 -0.24 -0.01 -0.00 -0.04 1.41 1.12 1u7qA18 GLN 338 H -0.08 0.45 -0.60 -0.55 8.47 7.69 1u7qA18 GLN 338 HA -0.04 0.03 0.33 -0.75 4.36 3.93 1u7qA18 GLN 338 HB2 -0.03 0.31 0.17 -0.04 2.15 2.55 1u7qA18 GLN 338 HB3 -0.00 -0.14 -0.18 -0.04 2.02 1.65 1u7qA18 GLN 338 HG2 -0.04 -0.10 0.02 -0.04 2.40 2.24 1u7qA18 GLN 338 HG3 -0.07 0.12 -0.03 -0.04 2.39 2.37 1u7qA18 GLN 338 HE21 -0.01 0.21 0.18 -0.04 6.97 7.31 1u7qA18 GLN 338 HE22 0.01 0.61 0.22 -0.04 7.69 8.49 1u7qA18 LEU 339 H -0.01 0.55 -0.01 -0.55 8.37 8.35 1u7qA18 LEU 339 HA 0.05 -0.03 0.36 -0.75 4.35 3.98 1u7qA18 LEU 339 HB2 -0.02 -0.01 -0.04 -0.04 1.64 1.53 1u7qA18 LEU 339 HB3 -0.01 -0.11 0.06 -0.04 1.64 1.54 1u7qA18 LEU 339 HG -0.02 0.16 0.20 -0.04 1.64 1.94 1u7qA18 LEU 339 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1u7qA18 LEU 339 HD23 -0.01 -0.04 -0.26 -0.04 0.89 0.53 1u7qA18 ALA 340 H -0.01 0.60 -0.37 -0.55 8.40 8.08 1u7qA18 ALA 340 HA 0.01 -0.10 0.34 -0.75 4.34 3.83 1u7qA18 ALA 340 HB3 -0.02 0.03 -0.15 -0.04 1.41 1.23 1u7qA18 SER 341 H 0.01 0.34 -0.81 -0.55 8.46 7.45 1u7qA18 SER 341 HA 0.04 0.03 0.77 -0.75 4.49 4.57 1u7qA18 SER 341 HB2 0.00 -0.07 0.22 -0.04 3.95 4.05 1u7qA18 SER 341 HB3 -0.01 0.06 0.03 -0.04 3.93 3.97 1u7qA18 LEU 342 H 0.08 0.33 -0.26 -0.55 8.37 7.98 1u7qA18 LEU 342 HA 0.03 0.06 0.42 -0.75 4.35 4.11 1u7qA18 LEU 342 HB2 0.34 -0.05 0.03 -0.04 1.64 1.91 1u7qA18 LEU 342 HB3 0.12 -0.05 -0.03 -0.04 1.64 1.64 1u7qA18 LEU 342 HG 0.12 0.24 0.27 -0.04 1.64 2.23 1u7qA18 LEU 342 HD13 0.31 -0.06 0.02 -0.04 0.93 1.16 1u7qA18 LEU 342 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.76 1u7qA18 ALA 343 H 0.11 0.15 -0.20 -0.55 8.40 7.91 1u7qA18 ALA 343 HA -0.06 0.19 0.60 -0.75 4.34 4.32 1u7qA18 ALA 343 HB3 0.08 0.00 -0.08 -0.04 1.41 1.38 1u7qA18 ASP 344 H 0.05 0.15 -0.49 -0.55 8.40 7.55 1u7qA18 ASP 344 HA 0.09 -0.12 0.49 -0.75 4.63 4.33 1u7qA18 ASP 344 HB2 0.02 -0.18 0.07 -0.04 2.71 2.57 1u7qA18 ASP 344 HB3 0.09 0.09 0.13 -0.04 2.70 2.96 1u7qA18 GLU 345 H 0.01 0.07 0.26 -0.55 8.60 8.39 1u7qA18 GLU 345 HA -0.03 0.22 0.64 -0.75 4.29 4.37 1u7qA18 GLU 345 HB2 -0.02 -0.05 0.13 -0.04 2.09 2.10 1u7qA18 GLU 345 HB3 -0.02 0.00 0.16 -0.04 1.99 2.09 1u7qA18 GLU 345 HG2 -0.01 0.06 -0.02 -0.04 2.34 2.32 1u7qA18 GLU 345 HG3 0.01 0.11 0.09 -0.04 2.34 2.51 1u7qA18 THR 346 H -0.07 -0.05 -0.26 -0.55 8.28 7.35 1u7qA18 THR 346 HA -0.11 0.20 0.54 -0.75 4.39 4.26 1u7qA18 THR 346 HB -0.17 0.07 0.08 -0.04 4.32 4.26 1u7qA18 THR 346 HG23 -0.34 0.02 0.01 -0.04 1.22 0.87 1u7qA18 PRO 347 HA -0.03 0.15 0.39 -0.51 4.44 4.43 1u7qA18 PRO 347 HB2 -0.03 0.03 0.06 -0.04 2.28 2.30 1u7qA18 PRO 347 HB3 -0.03 0.09 0.15 -0.04 2.02 2.19 1u7qA18 PRO 347 HG2 -0.05 -0.05 0.17 -0.04 2.03 2.06 1u7qA18 PRO 347 HG3 -0.04 0.12 0.14 -0.04 2.03 2.21 1u7qA18 PRO 347 HD2 -0.09 0.05 0.27 -0.04 3.68 3.87 1u7qA18 PRO 347 HD3 -0.06 0.25 0.24 -0.04 3.65 4.04 1u7qA18 GLU 348 H -0.05 0.09 -0.21 -0.55 8.60 7.88 1u7qA18 GLU 348 HA -0.02 0.18 0.47 -0.75 4.29 4.17 1u7qA18 GLU 348 HB2 -0.05 -0.05 -0.05 -0.04 2.09 1.91 1u7qA18 GLU 348 HB3 -0.02 0.01 -0.07 -0.04 1.99 1.86 1u7qA18 GLU 348 HG2 -0.02 0.18 -0.07 -0.04 2.34 2.39 1u7qA18 GLU 348 HG3 -0.04 -0.10 0.08 -0.04 2.34 2.24 1u7qA18 GLY 349 H -0.04 0.18 -0.56 -0.55 8.43 7.47 1u7qA18 GLY 349 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.85 1u7qA18 GLY 349 HA3 -0.02 0.16 0.26 -0.51 4.01 3.91 1u7qA18 ARG 350 H -0.02 0.29 -0.30 -0.55 8.46 7.88 1u7qA18 ARG 350 HA -0.01 0.10 0.51 -0.75 4.34 4.18 1u7qA18 ARG 350 HB2 -0.02 0.10 0.12 -0.04 1.90 2.06 1u7qA18 ARG 350 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.74 1u7qA18 ARG 350 HG2 -0.02 0.03 -0.02 -0.04 1.67 1.62 1u7qA18 ARG 350 HG3 -0.02 0.05 -0.01 -0.04 1.67 1.65 1u7qA18 ARG 350 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.16 1u7qA18 ARG 350 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1u7qA18 SER 351 H -0.01 0.29 -0.11 -0.55 8.46 8.08 1u7qA18 SER 351 HA 0.00 0.08 0.41 -0.75 4.49 4.22 1u7qA18 SER 351 HB2 -0.00 0.02 0.27 -0.04 3.95 4.20 1u7qA18 SER 351 HB3 0.01 -0.10 0.25 -0.04 3.93 4.04 1u7qA18 ILE 352 H -0.01 0.73 -0.19 -0.55 8.25 8.23 1u7qA18 ILE 352 HA -0.03 -0.02 0.39 -0.75 4.18 3.76 1u7qA18 ILE 352 HB -0.02 0.16 0.11 -0.04 1.89 2.09 1u7qA18 ILE 352 HG12 -0.01 -0.08 -0.06 -0.04 1.49 1.29 1u7qA18 ILE 352 HG13 -0.01 0.15 0.06 -0.04 1.21 1.37 1u7qA18 ILE 352 HG23 -0.08 0.01 -0.17 -0.04 0.93 0.65 1u7qA18 ILE 352 HD13 -0.00 -0.02 -0.14 -0.04 0.88 0.68 1u7qA18 VAL 353 H -0.02 0.44 -0.12 -0.55 8.24 7.99 1u7qA18 VAL 353 HA -0.04 0.00 0.32 -0.75 4.13 3.66 1u7qA18 VAL 353 HB -0.01 0.07 0.18 -0.04 2.12 2.32 1u7qA18 VAL 353 HG13 -0.00 -0.02 0.03 -0.04 0.97 0.93 1u7qA18 VAL 353 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 1u7qA18 ILE 354 H -0.01 0.44 -0.41 -0.55 8.25 7.73 1u7qA18 ILE 354 HA 0.01 0.00 0.44 -0.75 4.18 3.88 1u7qA18 ILE 354 HB 0.01 0.13 0.12 -0.04 1.89 2.11 1u7qA18 ILE 354 HG12 0.00 -0.07 -0.00 -0.04 1.49 1.39 1u7qA18 ILE 354 HG13 -0.00 0.01 0.07 -0.04 1.21 1.25 1u7qA18 ILE 354 HG23 0.02 -0.03 -0.02 -0.04 0.93 0.85 1u7qA18 ILE 354 HD13 -0.00 -0.05 -0.13 -0.04 0.88 0.66 1u7qA18 LEU 355 H 0.00 0.36 -0.34 -0.55 8.37 7.84 1u7qA18 LEU 355 HA 0.10 0.03 0.31 -0.75 4.35 4.03 1u7qA18 LEU 355 HB2 0.05 0.07 0.02 -0.04 1.64 1.73 1u7qA18 LEU 355 HB3 -0.05 0.20 0.19 -0.04 1.64 1.94 1u7qA18 LEU 355 HG 0.35 -0.04 -0.28 -0.04 1.64 1.63 1u7qA18 LEU 355 HD13 0.21 0.09 -0.76 -0.04 0.93 0.43 1u7qA18 LEU 355 HD23 -0.27 -0.03 -0.27 -0.04 0.89 0.27 1u7qA18 ALA 356 H -0.06 0.55 -0.28 -0.55 8.40 8.06 1u7qA18 ALA 356 HA -0.01 -0.08 0.31 -0.75 4.34 3.82 1u7qA18 ALA 356 HB3 -0.09 0.06 -0.05 -0.04 1.41 1.29 1u7qA18 LYS 357 H 0.04 0.36 -0.27 -0.55 8.42 7.99 1u7qA18 LYS 357 HA 0.06 0.11 -0.44 -0.75 4.32 3.30 1u7qA18 LYS 357 HB2 0.03 0.06 0.13 -0.04 1.87 2.05 1u7qA18 LYS 357 HB3 0.03 -0.08 0.02 -0.04 1.79 1.71 1u7qA18 LYS 357 HG2 0.02 -0.18 0.20 -0.04 1.46 1.46 1u7qA18 LYS 357 HG3 0.02 0.40 0.21 -0.04 1.46 2.04 1u7qA18 LYS 357 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1u7qA18 LYS 357 HD3 0.01 -0.08 -0.01 -0.04 1.68 1.56 1u7qA18 LYS 357 HE2 0.01 0.32 0.11 -0.04 2.99 3.39 1u7qA18 LYS 357 HE3 0.00 0.04 -0.11 -0.04 2.99 2.88 1u7qA18 GLN 358 H 0.06 0.61 -0.03 -0.55 8.47 8.56 1u7qA18 GLN 358 HA 0.02 0.02 0.41 -0.75 4.36 4.05 1u7qA18 GLN 358 HB2 0.02 -0.04 -0.01 -0.04 2.15 2.08 1u7qA18 GLN 358 HB3 0.03 -0.01 0.08 -0.04 2.02 2.07 1u7qA18 GLN 358 HG2 0.09 0.11 0.18 -0.04 2.40 2.74 1u7qA18 GLN 358 HG3 0.07 0.03 -0.16 -0.04 2.39 2.28 1u7qA18 GLN 358 HE21 0.07 0.04 -0.02 -0.04 6.97 7.03 1u7qA18 GLN 358 HE22 0.05 0.00 -0.03 -0.04 7.69 7.66 1u7qA18 ARG 359 H 0.16 0.43 -0.15 -0.55 8.46 8.35 1u7qA18 ARG 359 HA -0.15 0.04 0.48 -0.75 4.34 3.96 1u7qA18 ARG 359 HB2 0.76 0.09 0.09 -0.04 1.90 2.79 1u7qA18 ARG 359 HB3 0.24 -0.11 -0.03 -0.04 1.80 1.85 1u7qA18 ARG 359 HG2 0.21 0.01 0.10 -0.04 1.67 1.95 1u7qA18 ARG 359 HG3 0.42 -0.10 -0.04 -0.04 1.67 1.91 1u7qA18 ARG 359 HD2 0.02 -0.09 0.09 -0.04 3.22 3.20 1u7qA18 ARG 359 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.09 1u7qA18 PHE 360 H 0.34 0.23 -0.15 -0.55 8.34 8.21 1u7qA18 PHE 360 HA 0.05 0.18 0.88 -0.75 4.62 4.98 1u7qA18 PHE 360 HB2 0.32 0.03 -0.02 -0.04 3.15 3.45 1u7qA18 PHE 360 HB3 0.12 -0.12 -0.07 -0.04 3.06 2.95 1u7qA18 PHE 360 HD2 0.15 -0.02 -0.11 -0.04 7.28 7.26 1u7qA18 PHE 360 HE2 -0.36 -0.06 0.00 -0.04 7.38 6.92 1u7qA18 PHE 360 HZ -0.27 -0.02 0.02 -0.04 7.32 7.01 1u7qA18 ASN 361 H 0.23 0.66 0.20 -0.55 8.53 9.08 1u7qA18 ASN 361 HA 0.09 0.07 0.59 -0.75 4.76 4.76 1u7qA18 ASN 361 HB2 0.16 0.00 -0.41 -0.04 2.88 2.59 1u7qA18 ASN 361 HB3 0.12 -0.04 0.01 -0.04 2.79 2.85 1u7qA18 ASN 361 HD21 0.07 -0.07 -0.10 -0.04 7.03 6.88 1u7qA18 ASN 361 HD22 0.05 -0.02 -0.10 -0.04 7.74 7.63 1u7qA18 LEU 362 H 0.05 0.16 0.07 -0.55 8.37 8.10 1u7qA18 LEU 362 HA 0.04 -0.07 0.47 -0.75 4.35 4.03 1u7qA18 LEU 362 HB2 0.02 -0.04 0.21 -0.04 1.64 1.80 1u7qA18 LEU 362 HB3 0.02 -0.02 0.09 -0.04 1.64 1.69 1u7qA18 LEU 362 HG 0.03 0.21 0.12 -0.04 1.64 1.96 1u7qA18 LEU 362 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1u7qA18 LEU 362 HD23 0.02 -0.03 -0.23 -0.04 0.89 0.61 1u7qA18 ARG 363 H 0.03 0.29 0.38 -0.55 8.46 8.60 1u7qA18 ARG 363 HA 0.02 0.11 0.68 -0.75 4.34 4.39 1u7qA18 ARG 363 HB2 0.02 -0.10 0.08 -0.04 1.90 1.87 1u7qA18 ARG 363 HB3 0.03 0.01 -0.43 -0.04 1.80 1.37 1u7qA18 ARG 363 HG2 0.03 0.23 -0.05 -0.04 1.67 1.84 1u7qA18 ARG 363 HG3 0.01 0.03 -0.30 -0.04 1.67 1.37 1u7qA18 ARG 363 HD2 0.04 -0.01 -0.12 -0.04 3.22 3.09 1u7qA18 ARG 363 HD3 0.02 -0.10 -0.11 -0.04 3.22 2.99 1u7qA18 GLU 364 H 0.01 0.14 0.10 -0.55 8.60 8.30 1u7qA18 GLU 364 HA 0.01 0.20 0.70 -0.75 4.29 4.45 1u7qA18 GLU 364 HB2 0.02 0.04 0.01 -0.04 2.09 2.12 1u7qA18 GLU 364 HB3 0.02 -0.13 0.18 -0.04 1.99 2.01 1u7qA18 GLU 364 HG2 0.01 0.16 -0.13 -0.04 2.34 2.34 1u7qA18 GLU 364 HG3 0.01 -0.12 -0.77 -0.04 2.34 1.42 1u7qA18 ARG 365 H 0.04 0.14 0.13 -0.55 8.46 8.21 1u7qA18 ARG 365 HA 0.02 0.20 0.71 -0.75 4.34 4.52 1u7qA18 ARG 365 HB2 0.05 -0.05 0.07 -0.04 1.90 1.93 1u7qA18 ARG 365 HB3 0.08 0.10 -0.02 -0.04 1.80 1.92 1u7qA18 ARG 365 HG2 0.09 -0.06 -0.14 -0.04 1.67 1.52 1u7qA18 ARG 365 HG3 0.27 -0.00 -0.03 -0.04 1.67 1.86 1u7qA18 ARG 365 HD2 0.08 0.08 0.02 -0.04 3.22 3.36 1u7qA18 ARG 365 HD3 0.06 -0.00 0.09 -0.04 3.22 3.33 1u7qA18 ASP 366 H -0.01 0.19 0.04 -0.55 8.40 8.08 1u7qA18 ASP 366 HA -0.00 0.23 0.85 -0.75 4.63 4.96 1u7qA18 ASP 366 HB2 -0.02 0.03 0.06 -0.04 2.71 2.74 1u7qA18 ASP 366 HB3 -0.02 0.00 0.13 -0.04 2.70 2.78 1u7qA18 VAL 367 H 0.02 0.19 -0.23 -0.55 8.24 7.67 1u7qA18 VAL 367 HA -0.15 0.10 0.42 -0.75 4.13 3.75 1u7qA18 VAL 367 HB 0.24 0.01 0.03 -0.04 2.12 2.36 1u7qA18 VAL 367 HG13 -0.64 -0.03 -0.16 -0.04 0.97 0.10 1u7qA18 VAL 367 HG23 -0.41 0.02 -0.08 -0.04 0.95 0.43 1u7qA18 GLN 368 H 0.04 0.13 -0.06 -0.55 8.47 8.03 1u7qA18 GLN 368 HA -0.06 0.15 0.44 -0.75 4.36 4.13 1u7qA18 GLN 368 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.15 1u7qA18 GLN 368 HB3 -0.03 0.09 0.04 -0.04 2.02 2.08 1u7qA18 GLN 368 HG2 0.07 0.07 0.02 -0.04 2.40 2.52 1u7qA18 GLN 368 HG3 0.13 -0.13 0.04 -0.04 2.39 2.39 1u7qA18 GLN 368 HE21 0.02 0.01 -0.00 -0.04 6.97 6.95 1u7qA18 GLN 368 HE22 -0.00 0.03 -0.00 -0.04 7.69 7.68 1u7qA18 SER 369 H -0.08 -0.02 -0.44 -0.55 8.46 7.38 1u7qA18 SER 369 HA -0.14 0.16 0.55 -0.75 4.49 4.30 1u7qA18 SER 369 HB2 -0.04 -0.11 0.04 -0.04 3.95 3.80 1u7qA18 SER 369 HB3 -0.03 0.06 -0.09 -0.04 3.93 3.83 1u7qA18 LEU 370 H -0.11 0.13 -0.31 -0.55 8.37 7.53 1u7qA18 LEU 370 HA 0.07 0.17 0.74 -0.75 4.35 4.57 1u7qA18 LEU 370 HB2 -0.05 0.02 0.09 -0.04 1.64 1.66 1u7qA18 LEU 370 HB3 0.00 -0.10 0.08 -0.04 1.64 1.58 1u7qA18 LEU 370 HG -0.03 0.05 0.04 -0.04 1.64 1.66 1u7qA18 LEU 370 HD13 -0.02 -0.04 -0.04 -0.04 0.93 0.79 1u7qA18 LEU 370 HD23 0.01 0.01 -0.17 -0.04 0.89 0.70 1u7qA18 HIS 371 H -0.34 0.16 -0.27 -0.55 8.41 7.41 1u7qA18 HIS 371 HA -0.00 0.01 0.37 -0.75 4.63 4.25 1u7qA18 HIS 371 HB2 -0.02 0.22 0.08 -0.04 3.26 3.50 1u7qA18 HIS 371 HB3 -0.01 -0.05 0.17 -0.04 3.20 3.27 1u7qA18 HIS 371 HD2 0.01 -0.04 0.01 -0.04 6.97 6.91 1u7qA18 HIS 371 HE1 0.00 0.01 -0.03 -0.04 7.75 7.68 1u7qA18 ALA 372 H -0.11 0.21 0.12 -0.55 8.40 8.08 1u7qA18 ALA 372 HA -0.08 0.15 0.77 -0.75 4.34 4.42 1u7qA18 ALA 372 HB3 -0.22 -0.04 -0.02 -0.04 1.41 1.10 1u7qA18 THR 373 H -0.18 0.72 0.39 -0.55 8.28 8.66 1u7qA18 THR 373 HA -0.11 0.14 0.94 -0.75 4.39 4.62 1u7qA18 THR 373 HB -0.07 0.02 0.23 -0.04 4.32 4.46 1u7qA18 THR 373 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 1u7qA18 PHE 374 H 0.16 0.16 0.18 -0.55 8.34 8.30 1u7qA18 PHE 374 HA 0.00 0.08 0.74 -0.75 4.62 4.69 1u7qA18 PHE 374 HB2 0.01 0.02 0.09 -0.04 3.15 3.22 1u7qA18 PHE 374 HB3 0.00 -0.02 0.01 -0.04 3.06 3.01 1u7qA18 PHE 374 HD2 0.00 0.03 0.02 -0.04 7.28 7.29 1u7qA18 PHE 374 HE2 -0.01 0.00 -0.05 -0.04 7.38 7.28 1u7qA18 PHE 374 HZ -0.02 -0.13 -0.06 -0.04 7.32 7.07 1u7qA18 VAL 375 H 0.12 0.50 0.37 -0.55 8.24 8.69 1u7qA18 VAL 375 HA 0.06 0.19 0.97 -0.75 4.13 4.60 1u7qA18 VAL 375 HB 0.02 -0.13 0.21 -0.04 2.12 2.17 1u7qA18 VAL 375 HG13 0.00 0.03 -0.06 -0.04 0.97 0.90 1u7qA18 VAL 375 HG23 0.01 -0.03 -0.48 -0.04 0.95 0.41 1u7qA18 PRO 376 HA 0.09 0.04 0.29 -0.51 4.44 4.35 1u7qA18 PRO 376 HB2 0.07 0.07 -0.04 -0.04 2.28 2.33 1u7qA18 PRO 376 HB3 0.05 0.07 0.11 -0.04 2.02 2.21 1u7qA18 PRO 376 HG2 0.04 0.01 0.05 -0.04 2.03 2.09 1u7qA18 PRO 376 HG3 0.05 0.05 0.07 -0.04 2.03 2.15 1u7qA18 PRO 376 HD2 0.06 0.12 0.25 -0.04 3.68 4.07 1u7qA18 PRO 376 HD3 0.09 0.15 -0.02 -0.04 3.65 3.83 1u7qA18 PHE 377 H 0.20 0.04 0.15 -0.55 8.34 8.18 1u7qA18 PHE 377 HA 0.00 0.31 0.57 -0.75 4.62 4.75 1u7qA18 PHE 377 HB2 -0.00 -0.03 0.09 -0.04 3.15 3.16 1u7qA18 PHE 377 HB3 -0.00 -0.09 0.15 -0.04 3.06 3.08 1u7qA18 PHE 377 HD2 -0.01 -0.02 -0.49 -0.04 7.28 6.72 1u7qA18 PHE 377 HE2 -0.01 0.00 -0.29 -0.04 7.38 7.05 1u7qA18 PHE 377 HZ -0.01 0.02 -0.10 -0.04 7.32 7.19 1u7qA18 THR 378 H -0.47 0.53 0.42 -0.55 8.28 8.21 1u7qA18 THR 378 HA 0.12 0.22 0.95 -0.75 4.39 4.93 1u7qA18 THR 378 HB -0.01 -0.04 0.13 -0.04 4.32 4.35 1u7qA18 THR 378 HG23 -0.01 0.05 -0.27 -0.04 1.22 0.95 1u7qA18 ALA 379 H 0.09 0.27 0.18 -0.55 8.40 8.39 1u7qA18 ALA 379 HA 0.18 0.07 0.55 -0.75 4.34 4.39 1u7qA18 ALA 379 HB3 0.09 0.05 0.10 -0.04 1.41 1.60 1u7qA18 GLN 380 H -0.02 0.03 -0.38 -0.55 8.47 7.55 1u7qA18 GLN 380 HA -0.01 0.09 0.34 -0.75 4.36 4.03 1u7qA18 GLN 380 HB2 -0.02 -0.02 0.09 -0.04 2.15 2.16 1u7qA18 GLN 380 HB3 -0.05 -0.00 0.01 -0.04 2.02 1.94 1u7qA18 GLN 380 HG2 -0.02 0.05 -0.08 -0.04 2.40 2.30 1u7qA18 GLN 380 HG3 -0.01 0.01 0.05 -0.04 2.39 2.39 1u7qA18 GLN 380 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 1u7qA18 GLN 380 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 1u7qA18 SER 381 H -0.12 0.04 -0.37 -0.55 8.46 7.46 1u7qA18 SER 381 HA -0.04 0.23 0.71 -0.75 4.49 4.64 1u7qA18 SER 381 HB2 -0.10 -0.04 -0.14 -0.04 3.95 3.63 1u7qA18 SER 381 HB3 -0.08 -0.04 -0.02 -0.04 3.93 3.75 1u7qA18 ARG 382 H -0.11 0.01 -0.07 -0.55 8.46 7.74 1u7qA18 ARG 382 HA 0.20 0.02 0.37 -0.75 4.34 4.18 1u7qA18 ARG 382 HB2 0.04 0.21 -0.08 -0.04 1.90 2.03 1u7qA18 ARG 382 HB3 0.21 -0.08 0.24 -0.04 1.80 2.13 1u7qA18 ARG 382 HG2 0.16 -0.01 0.05 -0.04 1.67 1.83 1u7qA18 ARG 382 HG3 0.05 0.08 -0.24 -0.04 1.67 1.52 1u7qA18 ARG 382 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.14 1u7qA18 ARG 382 HD3 0.08 -0.03 0.01 -0.04 3.22 3.24 1u7qA18 MET 383 H -1.05 0.29 0.11 -0.55 8.47 7.27 1u7qA18 MET 383 HA -0.27 0.09 0.76 -0.75 4.52 4.34 1u7qA18 MET 383 HB2 -0.19 0.10 -0.04 -0.04 2.15 1.98 1u7qA18 MET 383 HB3 -0.14 -0.06 -0.04 -0.04 2.03 1.74 1u7qA18 MET 383 HG2 -0.18 0.20 -0.66 -0.04 2.63 1.94 1u7qA18 MET 383 HG3 -0.30 -0.07 -0.19 -0.04 2.56 1.96 1u7qA18 MET 383 HE3 -0.06 -0.00 -0.40 -0.04 2.10 1.60 1u7qA18 SER 384 H -0.11 0.84 0.47 -0.55 8.46 9.12 1u7qA18 SER 384 HA -0.10 0.16 0.60 -0.75 4.49 4.40 1u7qA18 SER 384 HB2 0.11 0.11 0.03 -0.04 3.95 4.16 1u7qA18 SER 384 HB3 0.21 -0.18 -0.23 -0.04 3.93 3.69 1u7qA18 GLY 385 H 0.01 0.59 0.37 -0.55 8.43 8.86 1u7qA18 GLY 385 HA2 -0.00 0.04 0.64 -0.51 4.01 4.18 1u7qA18 GLY 385 HA3 -0.03 0.03 0.70 -0.51 4.01 4.19 1u7qA18 ILE 386 H -0.02 0.68 0.41 -0.55 8.25 8.77 1u7qA18 ILE 386 HA -0.03 0.13 0.99 -0.75 4.18 4.51 1u7qA18 ILE 386 HB 0.01 0.19 -0.18 -0.04 1.89 1.87 1u7qA18 ILE 386 HG12 -0.18 0.03 -0.19 -0.04 1.49 1.10 1u7qA18 ILE 386 HG13 -0.35 0.04 -0.09 -0.04 1.21 0.77 1u7qA18 ILE 386 HG23 -0.03 -0.04 -0.25 -0.04 0.93 0.56 1u7qA18 ILE 386 HD13 -0.16 -0.04 -0.10 -0.04 0.88 0.54 1u7qA18 ASN 387 H -0.10 0.71 0.36 -0.55 8.53 8.95 1u7qA18 ASN 387 HA -0.04 0.15 1.13 -0.75 4.76 5.25 1u7qA18 ASN 387 HB2 -0.04 -0.02 0.11 -0.04 2.88 2.88 1u7qA18 ASN 387 HB3 -0.02 0.04 0.00 -0.04 2.79 2.77 1u7qA18 ASN 387 HD21 -0.01 0.01 -0.10 -0.04 7.03 6.88 1u7qA18 ASN 387 HD22 -0.00 0.01 -0.19 -0.04 7.74 7.52 1u7qA18 ILE 388 H -0.04 0.86 0.43 -0.55 8.25 8.96 1u7qA18 ILE 388 HA -0.06 0.16 0.95 -0.75 4.18 4.49 1u7qA18 ILE 388 HB -0.10 -0.03 -0.09 -0.04 1.89 1.63 1u7qA18 ILE 388 HG12 -0.02 -0.31 -0.23 -0.04 1.49 0.88 1u7qA18 ILE 388 HG13 -0.02 0.06 0.05 -0.04 1.21 1.26 1u7qA18 ILE 388 HG23 -0.05 -0.05 -0.00 -0.04 0.93 0.79 1u7qA18 ILE 388 HD13 -0.04 0.00 -0.09 -0.04 0.88 0.72 1u7qA18 ASP 389 H -0.02 0.25 0.16 -0.55 8.40 8.25 1u7qA18 ASP 389 HA -0.01 0.06 0.35 -0.75 4.63 4.28 1u7qA18 ASP 389 HB2 -0.00 -0.13 0.12 -0.04 2.71 2.66 1u7qA18 ASP 389 HB3 -0.00 0.05 -0.05 -0.04 2.70 2.65 1u7qA18 ASN 390 H -0.01 0.03 -0.18 -0.55 8.53 7.82 1u7qA18 ASN 390 HA -0.01 0.16 0.71 -0.75 4.76 4.88 1u7qA18 ASN 390 HB2 -0.00 -0.01 0.04 -0.04 2.88 2.86 1u7qA18 ASN 390 HB3 -0.01 -0.03 -0.02 -0.04 2.79 2.70 1u7qA18 ASN 390 HD21 0.00 -0.01 -0.00 -0.04 7.03 6.97 1u7qA18 ASN 390 HD22 0.00 -0.00 0.02 -0.04 7.74 7.71 1u7qA18 ARG 391 H -0.02 0.42 -0.11 -0.55 8.46 8.20 1u7qA18 ARG 391 HA -0.01 0.14 0.80 -0.75 4.34 4.52 1u7qA18 ARG 391 HB2 -0.03 -0.09 -0.06 -0.04 1.90 1.69 1u7qA18 ARG 391 HB3 -0.02 -0.02 -0.12 -0.04 1.80 1.60 1u7qA18 ARG 391 HG2 -0.01 0.03 -0.07 -0.04 1.67 1.58 1u7qA18 ARG 391 HG3 -0.01 0.02 -0.90 -0.04 1.67 0.74 1u7qA18 ARG 391 HD2 -0.01 0.03 -0.12 -0.04 3.22 3.08 1u7qA18 ARG 391 HD3 -0.02 -0.07 -0.15 -0.04 3.22 2.95 1u7qA18 MET 392 H -0.00 0.15 0.13 -0.55 8.47 8.20 1u7qA18 MET 392 HA -0.01 0.17 1.10 -0.75 4.52 5.02 1u7qA18 MET 392 HB2 0.01 -0.07 0.20 -0.04 2.15 2.25 1u7qA18 MET 392 HB3 0.02 0.07 0.07 -0.04 2.03 2.15 1u7qA18 MET 392 HG2 -0.01 -0.02 -0.00 -0.04 2.63 2.56 1u7qA18 MET 392 HG3 -0.01 -0.01 -0.49 -0.04 2.56 2.01 1u7qA18 MET 392 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.02 1u7qA18 ILE 393 H -0.02 0.53 0.33 -0.55 8.25 8.55 1u7qA18 ILE 393 HA -0.01 0.39 1.16 -0.75 4.18 4.96 1u7qA18 ILE 393 HB -0.03 -0.08 0.08 -0.04 1.89 1.82 1u7qA18 ILE 393 HG12 -0.01 0.08 0.00 -0.04 1.49 1.52 1u7qA18 ILE 393 HG13 -0.01 -0.15 -0.40 -0.04 1.21 0.60 1u7qA18 ILE 393 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.79 1u7qA18 ILE 393 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.73 1u7qA18 ARG 394 H -0.09 0.38 0.34 -0.55 8.46 8.54 1u7qA18 ARG 394 HA -0.07 0.09 1.11 -0.75 4.34 4.72 1u7qA18 ARG 394 HB2 -0.44 -0.04 -0.06 -0.04 1.90 1.32 1u7qA18 ARG 394 HB3 -0.22 0.04 -0.09 -0.04 1.80 1.49 1u7qA18 ARG 394 HG2 -0.06 0.08 -0.27 -0.04 1.67 1.38 1u7qA18 ARG 394 HG3 -0.06 -0.02 -0.49 -0.04 1.67 1.06 1u7qA18 ARG 394 HD2 -0.21 -0.01 -0.19 -0.04 3.22 2.76 1u7qA18 ARG 394 HD3 -0.03 -0.01 -0.21 -0.04 3.22 2.93 1u7qA18 LYS 395 H -0.07 0.96 0.51 -0.55 8.42 9.26 1u7qA18 LYS 395 HA -0.05 0.31 1.02 -0.75 4.32 4.84 1u7qA18 LYS 395 HB2 -0.01 -0.04 -0.06 -0.04 1.87 1.72 1u7qA18 LYS 395 HB3 -0.02 -0.04 -0.21 -0.04 1.79 1.47 1u7qA18 LYS 395 HG2 0.02 0.10 -0.28 -0.04 1.46 1.26 1u7qA18 LYS 395 HG3 0.02 0.25 0.32 -0.04 1.46 2.01 1u7qA18 LYS 395 HD2 0.08 -0.02 -0.49 -0.04 1.69 1.22 1u7qA18 LYS 395 HD3 0.04 -0.01 -0.15 -0.04 1.68 1.52 1u7qA18 LYS 395 HE2 0.12 0.11 -0.01 -0.04 2.99 3.16 1u7qA18 LYS 395 HE3 0.30 -0.11 -0.02 -0.04 2.99 3.12 1u7qA18 GLY 396 H -0.04 0.56 0.31 -0.55 8.43 8.71 1u7qA18 GLY 396 HA2 0.04 0.11 0.83 -0.51 4.01 4.48 1u7qA18 GLY 396 HA3 -0.06 0.02 0.33 -0.51 4.01 3.79 1u7qA18 SER 397 H 0.04 0.48 0.34 -0.55 8.46 8.78 1u7qA18 SER 397 HA 0.02 0.15 0.49 -0.75 4.49 4.39 1u7qA18 SER 397 HB2 0.02 -0.06 0.23 -0.04 3.95 4.09 1u7qA18 SER 397 HB3 0.02 -0.02 0.20 -0.04 3.93 4.08 1u7qA18 VAL 398 H -0.01 0.33 0.30 -0.55 8.24 8.30 1u7qA18 VAL 398 HA -0.06 0.04 0.42 -0.75 4.13 3.77 1u7qA18 VAL 398 HB -0.04 -0.00 0.18 -0.04 2.12 2.21 1u7qA18 VAL 398 HG13 -0.12 0.00 -0.07 -0.04 0.97 0.74 1u7qA18 VAL 398 HG23 -0.03 0.02 0.07 -0.04 0.95 0.98 1u7qA18 ASP 399 H -0.03 0.07 -0.25 -0.55 8.40 7.64 1u7qA18 ASP 399 HA -0.07 0.08 0.37 -0.75 4.63 4.26 1u7qA18 ASP 399 HB2 -0.02 0.01 0.09 -0.04 2.71 2.74 1u7qA18 ASP 399 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.69 1u7qA18 ALA 400 H -0.02 0.04 -0.23 -0.55 8.40 7.65 1u7qA18 ALA 400 HA -0.01 0.07 0.40 -0.75 4.34 4.05 1u7qA18 ALA 400 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.40 1u7qA18 ILE 401 H -0.04 0.67 -0.16 -0.55 8.25 8.17 1u7qA18 ILE 401 HA -0.06 0.05 0.27 -0.75 4.18 3.69 1u7qA18 ILE 401 HB -0.05 -0.02 0.02 -0.04 1.89 1.80 1u7qA18 ILE 401 HG12 -0.05 0.06 -0.20 -0.04 1.49 1.25 1u7qA18 ILE 401 HG13 -0.06 0.24 0.18 -0.04 1.21 1.53 1u7qA18 ILE 401 HG23 -0.05 -0.02 -0.26 -0.04 0.93 0.56 1u7qA18 ILE 401 HD13 -0.16 -0.03 -0.29 -0.04 0.88 0.36 1u7qA18 ARG 402 H -0.09 0.58 -0.22 -0.55 8.46 8.18 1u7qA18 ARG 402 HA -0.09 -0.05 0.32 -0.75 4.34 3.76 1u7qA18 ARG 402 HB2 -0.46 -0.07 0.12 -0.04 1.90 1.44 1u7qA18 ARG 402 HB3 -0.19 0.18 0.21 -0.04 1.80 1.95 1u7qA18 ARG 402 HG2 -0.19 0.04 -0.13 -0.04 1.67 1.35 1u7qA18 ARG 402 HG3 -0.53 -0.07 -0.02 -0.04 1.67 1.00 1u7qA18 ARG 402 HD2 -0.91 -0.01 -0.03 -0.04 3.22 2.23 1u7qA18 ARG 402 HD3 -1.25 -0.06 -0.02 -0.04 3.22 1.86 1u7qA18 ARG 403 H -0.01 0.44 -0.31 -0.55 8.46 8.02 1u7qA18 ARG 403 HA 0.05 -0.01 0.36 -0.75 4.34 3.98 1u7qA18 ARG 403 HB2 0.02 0.18 0.15 -0.04 1.90 2.21 1u7qA18 ARG 403 HB3 0.02 -0.05 0.02 -0.04 1.80 1.75 1u7qA18 ARG 403 HG2 0.01 -0.08 0.04 -0.04 1.67 1.60 1u7qA18 ARG 403 HG3 -0.02 0.15 0.17 -0.04 1.67 1.94 1u7qA18 ARG 403 HD2 -0.00 0.00 -0.05 -0.04 3.22 3.12 1u7qA18 ARG 403 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1u7qA18 HIS 404 H 0.12 0.38 -0.45 -0.55 8.41 7.92 1u7qA18 HIS 404 HA -0.01 0.00 0.36 -0.75 4.63 4.23 1u7qA18 HIS 404 HB2 -0.03 -0.03 0.00 -0.04 3.26 3.17 1u7qA18 HIS 404 HB3 -0.01 0.11 0.18 -0.04 3.20 3.44 1u7qA18 HIS 404 HD2 -0.03 -0.03 -0.12 -0.04 6.97 6.75 1u7qA18 HIS 404 HE1 -0.01 0.11 -0.22 -0.04 7.75 7.58 1u7qA18 VAL 405 H 0.21 0.58 -0.20 -0.55 8.24 8.28 1u7qA18 VAL 405 HA 0.09 0.07 0.28 -0.75 4.13 3.82 1u7qA18 VAL 405 HB 0.35 0.08 0.05 -0.04 2.12 2.56 1u7qA18 VAL 405 HG13 0.09 0.11 -0.53 -0.04 0.97 0.59 1u7qA18 VAL 405 HG23 0.23 0.02 -0.32 -0.04 0.95 0.85 1u7qA18 GLU 406 H 0.13 0.47 -0.12 -0.55 8.60 8.53 1u7qA18 GLU 406 HA -0.11 0.19 0.42 -0.75 4.29 4.04 1u7qA18 GLU 406 HB2 0.08 0.09 0.13 -0.04 2.09 2.34 1u7qA18 GLU 406 HB3 0.04 -0.03 0.05 -0.04 1.99 2.01 1u7qA18 GLU 406 HG2 0.12 0.03 0.07 -0.04 2.34 2.51 1u7qA18 GLU 406 HG3 0.38 0.07 0.09 -0.04 2.34 2.84 1u7qA18 ALA 407 H -0.04 0.43 -0.37 -0.55 8.40 7.87 1u7qA18 ALA 407 HA -0.05 0.00 0.41 -0.75 4.34 3.95 1u7qA18 ALA 407 HB3 -0.09 0.05 0.11 -0.04 1.41 1.44 1u7qA18 ASN 408 H -0.19 0.46 -0.25 -0.55 8.53 8.00 1u7qA18 ASN 408 HA -0.14 -0.03 0.37 -0.75 4.76 4.20 1u7qA18 ASN 408 HB2 -0.16 0.22 0.25 -0.04 2.88 3.15 1u7qA18 ASN 408 HB3 -0.11 -0.13 -0.02 -0.04 2.79 2.49 1u7qA18 ASN 408 HD21 -0.12 -0.05 -0.06 -0.04 7.03 6.77 1u7qA18 ASN 408 HD22 -0.08 -0.08 -0.08 -0.04 7.74 7.46 1u7qA18 GLY 409 H -0.13 0.22 -0.60 -0.55 8.43 7.37 1u7qA18 GLY 409 HA2 -0.12 0.03 0.32 -0.51 4.01 3.73 1u7qA18 GLY 409 HA3 -0.09 0.06 0.74 -0.51 4.01 4.21 1u7qA18 GLY 410 H -0.20 0.49 0.11 -0.55 8.43 8.29 1u7qA18 GLY 410 HA2 -0.27 0.11 0.81 -0.51 4.01 4.15 1u7qA18 GLY 410 HA3 -0.14 0.26 0.34 -0.51 4.01 3.96 1u7qA18 HIS 411 H -0.05 0.16 0.18 -0.55 8.41 8.15 1u7qA18 HIS 411 HA -0.30 0.14 0.75 -0.75 4.63 4.46 1u7qA18 HIS 411 HB2 -0.13 -0.04 -0.02 -0.04 3.26 3.03 1u7qA18 HIS 411 HB3 -0.32 -0.01 0.02 -0.04 3.20 2.84 1u7qA18 HIS 411 HD2 -0.07 -0.03 -0.15 -0.04 6.97 6.68 1u7qA18 HIS 411 HE1 -0.07 -0.04 -0.05 -0.04 7.75 7.54 1u7qA18 PHE 412 H -1.25 0.18 0.15 -0.55 8.34 6.87 1u7qA18 PHE 412 HA 0.05 0.11 0.88 -0.75 4.62 4.90 1u7qA18 PHE 412 HB2 0.04 0.01 -0.02 -0.04 3.15 3.13 1u7qA18 PHE 412 HB3 0.04 0.03 -0.04 -0.04 3.06 3.05 1u7qA18 PHE 412 HD2 0.04 -0.00 -0.16 -0.04 7.28 7.12 1u7qA18 PHE 412 HE2 0.04 0.05 -0.00 -0.04 7.38 7.43 1u7qA18 PHE 412 HZ 0.05 0.04 -0.00 -0.04 7.32 7.36 1u7qA18 PRO 413 HA 0.05 0.16 0.56 -0.51 4.44 4.70 1u7qA18 PRO 413 HB2 0.07 -0.18 0.16 -0.04 2.28 2.29 1u7qA18 PRO 413 HB3 0.04 0.15 0.25 -0.04 2.02 2.42 1u7qA18 PRO 413 HG2 0.07 -0.01 0.22 -0.04 2.03 2.27 1u7qA18 PRO 413 HG3 0.06 0.34 0.20 -0.04 2.03 2.59 1u7qA18 PRO 413 HD2 0.17 0.06 0.22 -0.04 3.68 4.08 1u7qA18 PRO 413 HD3 0.14 0.24 0.35 -0.04 3.65 4.33 1u7qA18 THR 414 H 0.06 0.28 0.25 -0.55 8.28 8.32 1u7qA18 THR 414 HA 0.16 0.11 0.42 -0.75 4.39 4.34 1u7qA18 THR 414 HB 0.09 0.11 0.14 -0.04 4.32 4.62 1u7qA18 THR 414 HG23 0.03 -0.05 0.13 -0.04 1.22 1.29 1u7qA18 ASP 415 H 0.05 0.11 -0.10 -0.55 8.40 7.91 1u7qA18 ASP 415 HA 0.03 0.13 0.39 -0.75 4.63 4.42 1u7qA18 ASP 415 HB2 0.03 -0.06 0.07 -0.04 2.71 2.71 1u7qA18 ASP 415 HB3 0.02 0.09 0.03 -0.04 2.70 2.80 1u7qA18 VAL 416 H 0.06 0.06 -0.52 -0.55 8.24 7.29 1u7qA18 VAL 416 HA 0.03 0.13 0.50 -0.75 4.13 4.04 1u7qA18 VAL 416 HB 0.07 0.08 0.14 -0.04 2.12 2.37 1u7qA18 VAL 416 HG13 0.04 0.00 -0.22 -0.04 0.97 0.75 1u7qA18 VAL 416 HG23 0.03 -0.00 -0.20 -0.04 0.95 0.74 1u7qA18 ASP 417 H 0.08 0.53 -0.01 -0.55 8.40 8.46 1u7qA18 ASP 417 HA 0.00 0.00 0.31 -0.75 4.63 4.19 1u7qA18 ASP 417 HB2 0.10 0.03 0.18 -0.04 2.71 2.98 1u7qA18 ASP 417 HB3 -0.00 0.01 0.03 -0.04 2.70 2.70 1u7qA18 GLN 418 H 0.04 0.53 -0.47 -0.55 8.47 8.02 1u7qA18 GLN 418 HA 0.02 0.03 0.41 -0.75 4.36 4.06 1u7qA18 GLN 418 HB2 0.02 -0.03 0.07 -0.04 2.15 2.17 1u7qA18 GLN 418 HB3 0.03 0.25 0.17 -0.04 2.02 2.43 1u7qA18 GLN 418 HG2 0.02 0.21 0.13 -0.04 2.40 2.73 1u7qA18 GLN 418 HG3 0.02 -0.06 -0.23 -0.04 2.39 2.07 1u7qA18 GLN 418 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 1u7qA18 GLN 418 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1u7qA18 LYS 419 H 0.02 0.44 -0.12 -0.55 8.42 8.21 1u7qA18 LYS 419 HA 0.01 -0.01 0.37 -0.75 4.32 3.94 1u7qA18 LYS 419 HB2 0.02 0.07 0.26 -0.04 1.87 2.17 1u7qA18 LYS 419 HB3 0.02 -0.05 0.07 -0.04 1.79 1.79 1u7qA18 LYS 419 HG2 0.01 -0.04 0.07 -0.04 1.46 1.46 1u7qA18 LYS 419 HG3 0.02 0.32 0.21 -0.04 1.46 1.97 1u7qA18 LYS 419 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.56 1u7qA18 LYS 419 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 1u7qA18 LYS 419 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1u7qA18 LYS 419 HE3 0.01 0.01 -0.03 -0.04 2.99 2.95 1u7qA18 VAL 420 H 0.02 0.71 -0.38 -0.55 8.24 8.03 1u7qA18 VAL 420 HA 0.01 -0.06 0.32 -0.75 4.13 3.65 1u7qA18 VAL 420 HB 0.00 0.23 0.20 -0.04 2.12 2.50 1u7qA18 VAL 420 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.77 1u7qA18 VAL 420 HG23 0.01 -0.04 -0.16 -0.04 0.95 0.72 1u7qA18 ASP 421 H 0.01 0.49 -0.21 -0.55 8.40 8.14 1u7qA18 ASP 421 HA 0.00 -0.01 0.46 -0.75 4.63 4.32 1u7qA18 ASP 421 HB2 0.00 0.02 0.19 -0.04 2.71 2.89 1u7qA18 ASP 421 HB3 0.01 0.14 0.22 -0.04 2.70 3.02 1u7qA18 GLN 422 H 0.01 0.55 -0.15 -0.55 8.47 8.33 1u7qA18 GLN 422 HA 0.01 0.01 0.42 -0.75 4.36 4.05 1u7qA18 GLN 422 HB2 0.01 0.16 0.20 -0.04 2.15 2.48 1u7qA18 GLN 422 HB3 0.01 -0.04 0.06 -0.04 2.02 2.01 1u7qA18 GLN 422 HG2 0.01 0.31 -0.03 -0.04 2.40 2.65 1u7qA18 GLN 422 HG3 0.01 -0.06 -0.07 -0.04 2.39 2.24 1u7qA18 GLN 422 HE21 0.01 0.01 -0.08 -0.04 6.97 6.87 1u7qA18 GLN 422 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.60 1u7qA18 VAL 423 H 0.01 0.55 -0.19 -0.55 8.24 8.07 1u7qA18 VAL 423 HA 0.02 -0.00 0.34 -0.75 4.13 3.73 1u7qA18 VAL 423 HB 0.02 0.21 0.14 -0.04 2.12 2.44 1u7qA18 VAL 423 HG13 0.02 0.00 -0.43 -0.04 0.97 0.52 1u7qA18 VAL 423 HG23 0.03 0.04 -0.04 -0.04 0.95 0.94 1u7qA18 ALA 424 H 0.01 0.38 -0.28 -0.55 8.40 7.97 1u7qA18 ALA 424 HA 0.01 0.27 0.54 -0.75 4.34 4.40 1u7qA18 ALA 424 HB3 0.00 0.00 0.15 -0.04 1.41 1.53 1u7qA18 ARG 425 H 0.01 0.42 -0.18 -0.55 8.46 8.16 1u7qA18 ARG 425 HA 0.00 0.02 0.45 -0.75 4.34 4.06 1u7qA18 ARG 425 HB2 0.01 -0.04 0.13 -0.04 1.90 1.95 1u7qA18 ARG 425 HB3 0.01 0.13 0.27 -0.04 1.80 2.17 1u7qA18 ARG 425 HG2 0.01 0.04 -0.23 -0.04 1.67 1.44 1u7qA18 ARG 425 HG3 0.01 -0.03 0.04 -0.04 1.67 1.64 1u7qA18 ARG 425 HD2 0.01 -0.03 0.01 -0.04 3.22 3.16 1u7qA18 ARG 425 HD3 0.01 -0.02 0.01 -0.04 3.22 3.17 1u7qA18 GLN 426 H 0.01 0.42 -0.22 -0.55 8.47 8.13 1u7qA18 GLN 426 HA 0.01 0.07 0.55 -0.75 4.36 4.23 1u7qA18 GLN 426 HB2 0.01 -0.00 0.01 -0.04 2.15 2.13 1u7qA18 GLN 426 HB3 0.01 -0.05 0.11 -0.04 2.02 2.05 1u7qA18 GLN 426 HG2 0.01 -0.09 0.00 -0.04 2.40 2.29 1u7qA18 GLN 426 HG3 0.01 0.18 0.06 -0.04 2.39 2.59 1u7qA18 GLN 426 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.89 1u7qA18 GLN 426 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.58 1u7qA18 GLY 427 H 0.01 0.26 -0.72 -0.55 8.43 7.43 1u7qA18 GLY 427 HA2 0.00 0.04 0.31 -0.51 4.01 3.86 1u7qA18 GLY 427 HA3 0.01 0.06 0.70 -0.51 4.01 4.26 1u7qA18 ALA 428 H 0.01 0.63 0.19 -0.55 8.40 8.68 1u7qA18 ALA 428 HA 0.01 0.11 0.90 -0.75 4.34 4.61 1u7qA18 ALA 428 HB3 0.02 -0.04 -0.03 -0.04 1.41 1.32 1u7qA18 THR 429 H 0.02 0.56 0.23 -0.55 8.28 8.53 1u7qA18 THR 429 HA 0.01 0.22 0.83 -0.75 4.39 4.70 1u7qA18 THR 429 HB 0.01 -0.10 0.16 -0.04 4.32 4.35 1u7qA18 THR 429 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.03 1u7qA18 PRO 430 HA 0.03 0.11 0.39 -0.51 4.44 4.46 1u7qA18 PRO 430 HB2 0.01 -0.08 0.00 -0.04 2.28 2.17 1u7qA18 PRO 430 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1u7qA18 PRO 430 HG2 0.00 -0.12 0.17 -0.04 2.03 2.04 1u7qA18 PRO 430 HG3 0.01 0.40 0.16 -0.04 2.03 2.55 1u7qA18 PRO 430 HD2 0.01 0.05 0.24 -0.04 3.68 3.94 1u7qA18 PRO 430 HD3 0.01 0.36 -0.03 -0.04 3.65 3.95 1u7qA18 LEU 431 H 0.02 0.81 0.39 -0.55 8.37 9.05 1u7qA18 LEU 431 HA 0.01 0.11 0.66 -0.75 4.35 4.38 1u7qA18 LEU 431 HB2 0.01 -0.03 0.15 -0.04 1.64 1.73 1u7qA18 LEU 431 HB3 0.02 -0.00 -0.07 -0.04 1.64 1.54 1u7qA18 LEU 431 HG 0.02 0.19 0.04 -0.04 1.64 1.85 1u7qA18 LEU 431 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.78 1u7qA18 LEU 431 HD23 0.03 -0.03 -0.41 -0.04 0.89 0.44 1u7qA18 VAL 432 H -0.01 0.57 0.27 -0.55 8.24 8.52 1u7qA18 VAL 432 HA 0.00 0.13 0.92 -0.75 4.13 4.44 1u7qA18 VAL 432 HB -0.03 0.01 0.07 -0.04 2.12 2.12 1u7qA18 VAL 432 HG13 0.00 0.00 -0.23 -0.04 0.97 0.71 1u7qA18 VAL 432 HG23 -0.02 -0.03 -0.15 -0.04 0.95 0.71 1u7qA18 VAL 433 H -0.00 0.70 0.43 -0.55 8.24 8.82 1u7qA18 VAL 433 HA -0.05 0.46 1.27 -0.75 4.13 5.05 1u7qA18 VAL 433 HB -0.02 -0.01 0.09 -0.04 2.12 2.14 1u7qA18 VAL 433 HG13 -0.04 0.02 -0.27 -0.04 0.97 0.64 1u7qA18 VAL 433 HG23 -0.04 -0.02 -0.27 -0.04 0.95 0.58 1u7qA18 VAL 434 H -0.08 0.58 0.38 -0.55 8.24 8.57 1u7qA18 VAL 434 HA 0.02 -0.15 1.20 -0.75 4.13 4.44 1u7qA18 VAL 434 HB 0.07 0.21 -0.26 -0.04 2.12 2.09 1u7qA18 VAL 434 HG13 0.05 -0.04 -0.52 -0.04 0.97 0.42 1u7qA18 VAL 434 HG23 -0.27 -0.04 -0.05 -0.04 0.95 0.56 1u7qA18 GLU 435 H 0.03 0.59 0.20 -0.55 8.60 8.87 1u7qA18 GLU 435 HA 0.01 0.32 1.03 -0.75 4.29 4.89 1u7qA18 GLU 435 HB2 -0.00 -0.00 -0.07 -0.04 2.09 1.97 1u7qA18 GLU 435 HB3 0.01 -0.06 -0.02 -0.04 1.99 1.88 1u7qA18 GLU 435 HG2 0.01 -0.00 -0.20 -0.04 2.34 2.11 1u7qA18 GLU 435 HG3 0.00 -0.02 0.01 -0.04 2.34 2.29 1u7qA18 GLY 436 H 0.02 0.60 0.34 -0.55 8.43 8.85 1u7qA18 GLY 436 HA2 0.02 0.04 0.40 -0.51 4.01 3.96 1u7qA18 GLY 436 HA3 0.02 -0.01 0.53 -0.51 4.01 4.03 1u7qA18 SER 437 H 0.01 0.12 0.22 -0.55 8.46 8.26 1u7qA18 SER 437 HA 0.03 0.21 0.76 -0.75 4.49 4.73 1u7qA18 SER 437 HB2 -0.07 -0.03 -0.04 -0.04 3.95 3.77 1u7qA18 SER 437 HB3 -0.05 0.10 -0.09 -0.04 3.93 3.85 1u7qA18 ARG 438 H 0.04 0.38 0.02 -0.55 8.46 8.35 1u7qA18 ARG 438 HA 0.06 0.23 0.93 -0.75 4.34 4.81 1u7qA18 ARG 438 HB2 0.04 0.07 0.18 -0.04 1.90 2.16 1u7qA18 ARG 438 HB3 0.03 -0.06 -0.02 -0.04 1.80 1.70 1u7qA18 ARG 438 HG2 0.03 0.17 0.11 -0.04 1.67 1.94 1u7qA18 ARG 438 HG3 0.04 0.03 -0.39 -0.04 1.67 1.31 1u7qA18 ARG 438 HD2 0.02 0.04 -0.02 -0.04 3.22 3.23 1u7qA18 ARG 438 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 1u7qA18 VAL 439 H 0.10 0.28 0.21 -0.55 8.24 8.27 1u7qA18 VAL 439 HA 0.06 0.10 0.72 -0.75 4.13 4.26 1u7qA18 VAL 439 HB 0.11 -0.05 0.20 -0.04 2.12 2.34 1u7qA18 VAL 439 HG13 0.06 -0.04 -0.11 -0.04 0.97 0.84 1u7qA18 VAL 439 HG23 0.19 0.03 -0.13 -0.04 0.95 1.00 1u7qA18 LEU 440 H 0.02 0.60 0.53 -0.55 8.37 8.98 1u7qA18 LEU 440 HA 0.02 0.18 0.66 -0.75 4.35 4.46 1u7qA18 LEU 440 HB2 0.01 -0.05 -0.07 -0.04 1.64 1.49 1u7qA18 LEU 440 HB3 0.01 0.01 -0.06 -0.04 1.64 1.56 1u7qA18 LEU 440 HG 0.00 0.06 -0.21 -0.04 1.64 1.46 1u7qA18 LEU 440 HD13 -0.00 0.04 -0.11 -0.04 0.93 0.82 1u7qA18 LEU 440 HD23 -0.01 -0.00 -0.30 -0.04 0.89 0.54 1u7qA18 GLY 441 H 0.03 0.36 0.25 -0.55 8.43 8.52 1u7qA18 GLY 441 HA2 0.04 -0.00 0.42 -0.51 4.01 3.96 1u7qA18 GLY 441 HA3 0.05 0.16 0.53 -0.51 4.01 4.25 1u7qA18 VAL 442 H 0.06 0.63 0.29 -0.55 8.24 8.67 1u7qA18 VAL 442 HA 0.03 0.21 1.03 -0.75 4.13 4.64 1u7qA18 VAL 442 HB 0.04 -0.05 0.01 -0.04 2.12 2.08 1u7qA18 VAL 442 HG13 0.03 0.01 -0.40 -0.04 0.97 0.57 1u7qA18 VAL 442 HG23 0.03 -0.02 -0.26 -0.04 0.95 0.65 1u7qA18 ILE 443 H 0.03 1.03 0.36 -0.55 8.25 9.12 1u7qA18 ILE 443 HA 0.18 0.09 0.78 -0.75 4.18 4.48 1u7qA18 ILE 443 HB 0.01 -0.03 0.20 -0.04 1.89 2.02 1u7qA18 ILE 443 HG12 -0.14 0.03 -0.23 -0.04 1.49 1.11 1u7qA18 ILE 443 HG13 -0.02 -0.03 -0.21 -0.04 1.21 0.91 1u7qA18 ILE 443 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.69 1u7qA18 ILE 443 HD13 -0.09 -0.01 -0.10 -0.04 0.88 0.63 1u7qA18 ALA 444 H 0.13 0.56 0.37 -0.55 8.40 8.91 1u7qA18 ALA 444 HA 0.04 0.07 0.57 -0.75 4.34 4.27 1u7qA18 ALA 444 HB3 0.05 -0.00 0.06 -0.04 1.41 1.48 1u7qA18 LEU 445 H 0.03 0.52 0.16 -0.55 8.37 8.54 1u7qA18 LEU 445 HA 0.04 -0.04 0.82 -0.75 4.35 4.42 1u7qA18 LEU 445 HB2 0.01 -0.06 -0.00 -0.04 1.64 1.55 1u7qA18 LEU 445 HB3 0.02 -0.03 -0.42 -0.04 1.64 1.17 1u7qA18 LEU 445 HG 0.03 0.12 -0.06 -0.04 1.64 1.69 1u7qA18 LEU 445 HD13 0.01 0.03 -0.03 -0.04 0.93 0.90 1u7qA18 LEU 445 HD23 0.02 -0.04 -0.19 -0.04 0.89 0.64 1u7qA18 LYS 446 H 0.03 0.53 0.21 -0.55 8.42 8.64 1u7qA18 LYS 446 HA 0.02 0.19 0.88 -0.75 4.32 4.65 1u7qA18 LYS 446 HB2 0.02 0.03 0.05 -0.04 1.87 1.93 1u7qA18 LYS 446 HB3 0.01 0.10 0.04 -0.04 1.79 1.90 1u7qA18 LYS 446 HG2 0.02 0.06 -0.16 -0.04 1.46 1.33 1u7qA18 LYS 446 HG3 0.03 -0.10 -0.22 -0.04 1.46 1.13 1u7qA18 LYS 446 HD2 0.02 0.00 -0.04 -0.04 1.69 1.63 1u7qA18 LYS 446 HD3 0.02 0.05 -0.03 -0.04 1.68 1.67 1u7qA18 LYS 446 HE2 0.02 0.03 -0.06 -0.04 2.99 2.93 1u7qA18 LYS 446 HE3 0.03 -0.04 -0.11 -0.04 2.99 2.82 1u7qA18 ASP 447 H 0.01 0.22 0.15 -0.55 8.40 8.23 1u7qA18 ASP 447 HA 0.00 0.04 0.68 -0.75 4.63 4.61 1u7qA18 ASP 447 HB2 0.00 0.12 0.16 -0.04 2.71 2.95 1u7qA18 ASP 447 HB3 0.00 -0.01 0.14 -0.04 2.70 2.79 1u7qA18 ILE 448 H -0.00 0.30 0.29 -0.55 8.25 8.29 1u7qA18 ILE 448 HA 0.00 0.17 0.86 -0.75 4.18 4.46 1u7qA18 ILE 448 HB 0.00 -0.01 -0.07 -0.04 1.89 1.77 1u7qA18 ILE 448 HG12 -0.00 0.06 -0.08 -0.04 1.49 1.43 1u7qA18 ILE 448 HG13 0.00 -0.00 0.08 -0.04 1.21 1.25 1u7qA18 ILE 448 HG23 -0.00 0.04 -0.17 -0.04 0.93 0.76 1u7qA18 ILE 448 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.76 1u7qA18 VAL 449 H 0.00 0.15 0.13 -0.55 8.24 7.98 1u7qA18 VAL 449 HA -0.00 0.14 0.83 -0.75 4.13 4.34 1u7qA18 VAL 449 HB -0.00 -0.02 0.09 -0.04 2.12 2.15 1u7qA18 VAL 449 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.87 1u7qA18 VAL 449 HG23 0.00 0.02 -0.10 -0.04 0.95 0.83 1u7qA18 LYS 450 H -0.00 0.15 0.16 -0.55 8.42 8.17 1u7qA18 LYS 450 HA -0.00 0.12 0.65 -0.75 4.32 4.34 1u7qA18 LYS 450 HB2 -0.00 -0.00 0.12 -0.04 1.87 1.95 1u7qA18 LYS 450 HB3 -0.00 0.01 0.02 -0.04 1.79 1.77 1u7qA18 LYS 450 HG2 -0.01 0.03 -0.09 -0.04 1.46 1.35 1u7qA18 LYS 450 HG3 -0.00 0.03 -0.06 -0.04 1.46 1.38 1u7qA18 LYS 450 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 1u7qA18 LYS 450 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.63 1u7qA18 LYS 450 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1u7qA18 LYS 450 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1u7qA18 GLY 451 H -0.00 0.18 0.07 -0.55 8.43 8.12 1u7qA18 GLY 451 HA2 -0.00 0.03 0.18 -0.51 4.01 3.70 1u7qA18 GLY 451 HA3 -0.00 0.23 0.65 -0.51 4.01 4.38