============================================================================= 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 1.000 104.777 -0.470 -8.030 -99.200 -91.000 PHE 45 1.000 103.718 -1.433 -12.485 -99.200 -91.000 HIS 56 0.900 83.886 10.270 5.414 -99.200 -91.000 PHE 59 1.000 95.289 10.747 5.242 -99.200 -91.000 PHE 62 1.000 109.376 6.219 8.999 -99.200 -91.000 HIS 89 0.900 101.921 -4.503 10.413 -99.200 -91.000 HIS 96 0.900 101.138 -15.573 5.015 -99.200 -91.000 PHE 97 1.000 107.981 -12.417 6.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u7qA4 ASN 316 H -0.02 -0.02 0.04 -0.55 8.53 7.99 1u7qA4 ASN 316 HA -0.02 -0.07 0.15 -0.75 4.76 4.07 1u7qA4 ASN 316 HB2 -0.01 0.01 0.12 -0.04 2.88 2.96 1u7qA4 ASN 316 HB3 -0.01 -0.01 0.10 -0.04 2.79 2.83 1u7qA4 ASN 316 HD21 -0.01 0.02 0.04 -0.04 7.03 7.03 1u7qA4 ASN 316 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.71 1u7qA4 ARG 317 H -0.02 0.07 0.08 -0.55 8.46 8.03 1u7qA4 ARG 317 HA -0.00 0.25 0.85 -0.75 4.34 4.68 1u7qA4 ARG 317 HB2 -0.01 -0.10 -0.06 -0.04 1.90 1.70 1u7qA4 ARG 317 HB3 0.00 0.04 -0.30 -0.04 1.80 1.50 1u7qA4 ARG 317 HG2 -0.00 0.09 -0.30 -0.04 1.67 1.42 1u7qA4 ARG 317 HG3 -0.01 -0.16 -0.40 -0.04 1.67 1.06 1u7qA4 ARG 317 HD2 -0.00 -0.09 -0.15 -0.04 3.22 2.94 1u7qA4 ARG 317 HD3 0.00 0.08 -0.14 -0.04 3.22 3.12 1u7qA4 GLN 318 H 0.00 0.62 0.20 -0.55 8.47 8.75 1u7qA4 GLN 318 HA -0.00 0.06 0.90 -0.75 4.36 4.55 1u7qA4 GLN 318 HB2 0.01 0.07 0.02 -0.04 2.15 2.21 1u7qA4 GLN 318 HB3 0.00 0.05 0.02 -0.04 2.02 2.06 1u7qA4 GLN 318 HG2 -0.01 0.01 -0.19 -0.04 2.40 2.17 1u7qA4 GLN 318 HG3 -0.00 -0.09 -0.53 -0.04 2.39 1.73 1u7qA4 GLN 318 HE21 -0.01 -0.02 -0.12 -0.04 6.97 6.77 1u7qA4 GLN 318 HE22 -0.00 0.01 -0.08 -0.04 7.69 7.58 1u7qA4 ALA 319 H 0.00 0.02 -0.01 -0.55 8.40 7.87 1u7qA4 ALA 319 HA 0.04 -0.02 0.30 -0.75 4.34 3.90 1u7qA4 ALA 319 HB3 0.01 0.06 -0.18 -0.04 1.41 1.26 1u7qA4 SER 320 H 0.09 0.36 0.37 -0.55 8.46 8.73 1u7qA4 SER 320 HA 0.08 0.19 0.91 -0.75 4.49 4.92 1u7qA4 SER 320 HB2 0.06 -0.03 0.15 -0.04 3.95 4.09 1u7qA4 SER 320 HB3 0.06 -0.01 -0.00 -0.04 3.93 3.93 1u7qA4 GLU 321 H 0.14 0.37 0.32 -0.55 8.60 8.89 1u7qA4 GLU 321 HA 0.27 0.15 0.69 -0.75 4.29 4.65 1u7qA4 GLU 321 HB2 0.08 -0.04 -0.06 -0.04 2.09 2.02 1u7qA4 GLU 321 HB3 0.05 -0.01 -0.04 -0.04 1.99 1.95 1u7qA4 GLU 321 HG2 0.08 0.02 0.12 -0.04 2.34 2.52 1u7qA4 GLU 321 HG3 0.08 0.15 -0.43 -0.04 2.34 2.09 1u7qA4 PHE 322 H -0.32 0.25 0.14 -0.55 8.34 7.86 1u7qA4 PHE 322 HA -0.00 0.08 1.08 -0.75 4.62 5.02 1u7qA4 PHE 322 HB2 -0.05 0.11 -0.15 -0.04 3.15 3.02 1u7qA4 PHE 322 HB3 -0.00 -0.09 -0.14 -0.04 3.06 2.79 1u7qA4 PHE 322 HD2 -0.04 -0.06 -0.32 -0.04 7.28 6.82 1u7qA4 PHE 322 HE2 0.00 0.15 -0.18 -0.04 7.38 7.31 1u7qA4 PHE 322 HZ 0.18 -0.00 -0.12 -0.04 7.32 7.34 1u7qA4 ILE 323 H 0.07 0.43 0.30 -0.55 8.25 8.50 1u7qA4 ILE 323 HA -0.13 0.19 0.93 -0.75 4.18 4.42 1u7qA4 ILE 323 HB 0.01 -0.06 0.12 -0.04 1.89 1.91 1u7qA4 ILE 323 HG12 -0.03 0.02 -0.03 -0.04 1.49 1.41 1u7qA4 ILE 323 HG13 -0.07 0.09 -0.38 -0.04 1.21 0.81 1u7qA4 ILE 323 HG23 -0.01 0.04 -0.05 -0.04 0.93 0.86 1u7qA4 ILE 323 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.73 1u7qA4 PRO 324 HA 0.01 0.13 0.61 -0.51 4.44 4.68 1u7qA4 PRO 324 HB2 -0.02 0.12 -0.06 -0.04 2.28 2.28 1u7qA4 PRO 324 HB3 -0.03 0.06 -0.29 -0.04 2.02 1.73 1u7qA4 PRO 324 HG2 -0.05 0.01 0.12 -0.04 2.03 2.07 1u7qA4 PRO 324 HG3 -0.11 -0.19 0.08 -0.04 2.03 1.77 1u7qA4 PRO 324 HD2 -0.06 0.09 0.23 -0.04 3.68 3.89 1u7qA4 PRO 324 HD3 -0.16 0.17 0.30 -0.04 3.65 3.92 1u7qA4 ALA 325 H 0.01 0.80 0.04 -0.55 8.40 8.71 1u7qA4 ALA 325 HA 0.02 -0.11 0.40 -0.75 4.34 3.91 1u7qA4 ALA 325 HB3 0.01 -0.01 -0.32 -0.04 1.41 1.05 1u7qA4 GLN 326 H 0.02 -0.07 0.20 -0.55 8.47 8.07 1u7qA4 GLN 326 HA 0.01 0.05 0.43 -0.75 4.36 4.09 1u7qA4 GLN 326 HB2 0.03 -0.09 0.20 -0.04 2.15 2.24 1u7qA4 GLN 326 HB3 0.03 -0.00 0.19 -0.04 2.02 2.20 1u7qA4 GLN 326 HG2 0.03 -0.01 0.02 -0.04 2.40 2.40 1u7qA4 GLN 326 HG3 0.02 0.08 -0.14 -0.04 2.39 2.32 1u7qA4 GLN 326 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 1u7qA4 GLN 326 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 1u7qA4 GLY 327 H 0.01 0.12 0.19 -0.55 8.43 8.20 1u7qA4 GLY 327 HA2 0.01 -0.03 0.36 -0.51 4.01 3.85 1u7qA4 GLY 327 HA3 0.01 0.22 0.80 -0.51 4.01 4.53 1u7qA4 VAL 328 H 0.00 0.56 -0.11 -0.55 8.24 8.14 1u7qA4 VAL 328 HA -0.00 0.11 0.93 -0.75 4.13 4.42 1u7qA4 VAL 328 HB -0.00 0.21 0.16 -0.04 2.12 2.45 1u7qA4 VAL 328 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 1u7qA4 VAL 328 HG23 -0.00 0.04 -0.22 -0.04 0.95 0.73 1u7qA4 ASP 329 H -0.00 0.12 0.16 -0.55 8.40 8.12 1u7qA4 ASP 329 HA -0.03 0.13 0.49 -0.75 4.63 4.47 1u7qA4 ASP 329 HB2 -0.00 -0.07 0.17 -0.04 2.71 2.76 1u7qA4 ASP 329 HB3 -0.01 -0.03 0.13 -0.04 2.70 2.75 1u7qA4 GLU 330 H -0.10 0.21 0.20 -0.55 8.60 8.36 1u7qA4 GLU 330 HA -0.11 0.10 0.31 -0.75 4.29 3.84 1u7qA4 GLU 330 HB2 -0.28 0.05 0.21 -0.04 2.09 2.02 1u7qA4 GLU 330 HB3 -0.50 -0.02 0.15 -0.04 1.99 1.57 1u7qA4 GLU 330 HG2 -1.32 -0.07 -0.19 -0.04 2.34 0.71 1u7qA4 GLU 330 HG3 -0.58 0.04 -0.07 -0.04 2.34 1.68 1u7qA4 LYS 331 H -0.11 0.09 -0.16 -0.55 8.42 7.69 1u7qA4 LYS 331 HA 0.07 0.12 0.30 -0.75 4.32 4.06 1u7qA4 LYS 331 HB2 0.08 0.07 0.08 -0.04 1.87 2.05 1u7qA4 LYS 331 HB3 0.03 -0.08 0.05 -0.04 1.79 1.76 1u7qA4 LYS 331 HG2 0.08 -0.04 -0.18 -0.04 1.46 1.28 1u7qA4 LYS 331 HG3 0.16 0.09 -0.10 -0.04 1.46 1.57 1u7qA4 LYS 331 HD2 0.06 -0.05 -0.05 -0.04 1.69 1.61 1u7qA4 LYS 331 HD3 0.09 0.08 -0.04 -0.04 1.68 1.76 1u7qA4 LYS 331 HE2 0.16 0.15 0.03 -0.04 2.99 3.29 1u7qA4 LYS 331 HE3 0.09 -0.11 0.03 -0.04 2.99 2.95 1u7qA4 THR 332 H 0.00 0.02 -0.37 -0.55 8.28 7.39 1u7qA4 THR 332 HA 0.01 0.03 0.31 -0.75 4.39 3.99 1u7qA4 THR 332 HB 0.00 0.23 0.12 -0.04 4.32 4.63 1u7qA4 THR 332 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 1u7qA4 LEU 333 H 0.01 0.53 -0.37 -0.55 8.37 7.99 1u7qA4 LEU 333 HA 0.01 -0.07 0.18 -0.75 4.35 3.71 1u7qA4 LEU 333 HB2 0.03 0.12 -0.20 -0.04 1.64 1.55 1u7qA4 LEU 333 HB3 0.07 0.13 0.07 -0.04 1.64 1.86 1u7qA4 LEU 333 HG 0.24 0.05 -0.66 -0.04 1.64 1.23 1u7qA4 LEU 333 HD13 0.02 -0.05 -0.33 -0.04 0.93 0.53 1u7qA4 LEU 333 HD23 0.18 0.01 -0.56 -0.04 0.89 0.48 1u7qA4 ALA 334 H 0.11 0.56 -0.33 -0.55 8.40 8.19 1u7qA4 ALA 334 HA -0.51 -0.01 0.30 -0.75 4.34 3.36 1u7qA4 ALA 334 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1u7qA4 ASP 335 H -0.00 0.59 -0.13 -0.55 8.40 8.32 1u7qA4 ASP 335 HA -0.02 0.09 0.32 -0.75 4.63 4.26 1u7qA4 ASP 335 HB2 0.00 0.08 0.14 -0.04 2.71 2.90 1u7qA4 ASP 335 HB3 0.00 -0.04 -0.02 -0.04 2.70 2.60 1u7qA4 ALA 336 H -0.02 0.54 -0.18 -0.55 8.40 8.19 1u7qA4 ALA 336 HA -0.02 -0.05 0.33 -0.75 4.34 3.85 1u7qA4 ALA 336 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.36 1u7qA4 ALA 337 H -0.08 0.46 -0.52 -0.55 8.40 7.71 1u7qA4 ALA 337 HA -0.08 -0.06 0.21 -0.75 4.34 3.65 1u7qA4 ALA 337 HB3 -0.22 -0.01 0.01 -0.04 1.41 1.14 1u7qA4 GLN 338 H -0.07 0.45 -0.60 -0.55 8.47 7.70 1u7qA4 GLN 338 HA -0.04 0.03 0.34 -0.75 4.36 3.94 1u7qA4 GLN 338 HB2 -0.03 0.31 0.17 -0.04 2.15 2.55 1u7qA4 GLN 338 HB3 -0.01 -0.14 -0.17 -0.04 2.02 1.66 1u7qA4 GLN 338 HG2 -0.04 -0.11 0.04 -0.04 2.40 2.24 1u7qA4 GLN 338 HG3 -0.07 0.12 -0.02 -0.04 2.39 2.38 1u7qA4 GLN 338 HE21 -0.01 0.19 0.21 -0.04 6.97 7.31 1u7qA4 GLN 338 HE22 0.00 0.44 0.30 -0.04 7.69 8.40 1u7qA4 LEU 339 H -0.01 0.57 0.01 -0.55 8.37 8.39 1u7qA4 LEU 339 HA 0.06 -0.03 0.36 -0.75 4.35 3.99 1u7qA4 LEU 339 HB2 -0.02 -0.01 -0.04 -0.04 1.64 1.53 1u7qA4 LEU 339 HB3 0.00 -0.11 0.06 -0.04 1.64 1.55 1u7qA4 LEU 339 HG -0.02 0.15 0.21 -0.04 1.64 1.94 1u7qA4 LEU 339 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.79 1u7qA4 LEU 339 HD23 -0.01 -0.04 -0.27 -0.04 0.89 0.54 1u7qA4 ALA 340 H -0.01 0.59 -0.36 -0.55 8.40 8.06 1u7qA4 ALA 340 HA 0.00 -0.10 0.34 -0.75 4.34 3.83 1u7qA4 ALA 340 HB3 -0.03 0.03 -0.17 -0.04 1.41 1.20 1u7qA4 SER 341 H 0.01 0.32 -0.85 -0.55 8.46 7.40 1u7qA4 SER 341 HA 0.04 0.03 0.76 -0.75 4.49 4.57 1u7qA4 SER 341 HB2 -0.01 -0.09 0.21 -0.04 3.95 4.02 1u7qA4 SER 341 HB3 -0.01 0.08 0.04 -0.04 3.93 4.00 1u7qA4 LEU 342 H 0.08 0.34 -0.27 -0.55 8.37 7.98 1u7qA4 LEU 342 HA 0.02 0.06 0.43 -0.75 4.35 4.10 1u7qA4 LEU 342 HB2 0.31 -0.05 0.03 -0.04 1.64 1.89 1u7qA4 LEU 342 HB3 0.09 -0.06 -0.03 -0.04 1.64 1.60 1u7qA4 LEU 342 HG 0.12 0.24 0.27 -0.04 1.64 2.23 1u7qA4 LEU 342 HD13 0.33 -0.06 0.02 -0.04 0.93 1.18 1u7qA4 LEU 342 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.76 1u7qA4 ALA 343 H 0.11 0.16 -0.21 -0.55 8.40 7.91 1u7qA4 ALA 343 HA -0.04 0.19 0.59 -0.75 4.34 4.33 1u7qA4 ALA 343 HB3 0.10 0.00 -0.10 -0.04 1.41 1.37 1u7qA4 ASP 344 H 0.05 0.17 -0.53 -0.55 8.40 7.54 1u7qA4 ASP 344 HA 0.11 -0.13 0.50 -0.75 4.63 4.36 1u7qA4 ASP 344 HB2 0.01 -0.18 0.07 -0.04 2.71 2.57 1u7qA4 ASP 344 HB3 0.09 0.09 0.13 -0.04 2.70 2.97 1u7qA4 GLU 345 H 0.02 0.07 0.26 -0.55 8.60 8.40 1u7qA4 GLU 345 HA -0.03 0.22 0.63 -0.75 4.29 4.36 1u7qA4 GLU 345 HB2 -0.02 -0.05 0.13 -0.04 2.09 2.11 1u7qA4 GLU 345 HB3 -0.03 0.00 0.16 -0.04 1.99 2.08 1u7qA4 GLU 345 HG2 -0.01 0.06 -0.02 -0.04 2.34 2.33 1u7qA4 GLU 345 HG3 0.03 0.09 0.10 -0.04 2.34 2.51 1u7qA4 THR 346 H -0.10 -0.05 -0.26 -0.55 8.28 7.32 1u7qA4 THR 346 HA -0.14 0.19 0.52 -0.75 4.39 4.22 1u7qA4 THR 346 HB -0.20 0.07 0.08 -0.04 4.32 4.22 1u7qA4 THR 346 HG23 -0.44 0.02 0.01 -0.04 1.22 0.77 1u7qA4 PRO 347 HA -0.04 0.15 0.37 -0.51 4.44 4.42 1u7qA4 PRO 347 HB2 -0.03 0.07 0.02 -0.04 2.28 2.29 1u7qA4 PRO 347 HB3 -0.04 0.09 0.13 -0.04 2.02 2.16 1u7qA4 PRO 347 HG2 -0.06 -0.02 0.14 -0.04 2.03 2.06 1u7qA4 PRO 347 HG3 -0.05 0.11 0.12 -0.04 2.03 2.17 1u7qA4 PRO 347 HD2 -0.10 0.05 0.26 -0.04 3.68 3.85 1u7qA4 PRO 347 HD3 -0.07 0.25 0.24 -0.04 3.65 4.03 1u7qA4 GLU 348 H -0.06 0.12 -0.20 -0.55 8.60 7.92 1u7qA4 GLU 348 HA -0.02 0.09 0.47 -0.75 4.29 4.07 1u7qA4 GLU 348 HB2 -0.06 -0.04 -0.03 -0.04 2.09 1.93 1u7qA4 GLU 348 HB3 -0.03 -0.00 -0.04 -0.04 1.99 1.88 1u7qA4 GLU 348 HG2 -0.02 0.36 0.07 -0.04 2.34 2.70 1u7qA4 GLU 348 HG3 -0.04 -0.09 0.09 -0.04 2.34 2.25 1u7qA4 GLY 349 H -0.05 0.16 -0.59 -0.55 8.43 7.41 1u7qA4 GLY 349 HA2 -0.02 -0.01 0.35 -0.51 4.01 3.82 1u7qA4 GLY 349 HA3 -0.02 0.15 0.26 -0.51 4.01 3.89 1u7qA4 ARG 350 H -0.03 0.31 -0.35 -0.55 8.46 7.83 1u7qA4 ARG 350 HA -0.02 0.09 0.51 -0.75 4.34 4.17 1u7qA4 ARG 350 HB2 -0.02 0.11 0.12 -0.04 1.90 2.07 1u7qA4 ARG 350 HB3 -0.02 -0.03 0.02 -0.04 1.80 1.73 1u7qA4 ARG 350 HG2 -0.02 0.02 -0.02 -0.04 1.67 1.61 1u7qA4 ARG 350 HG3 -0.03 0.05 -0.01 -0.04 1.67 1.64 1u7qA4 ARG 350 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.15 1u7qA4 ARG 350 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1u7qA4 SER 351 H -0.02 0.25 -0.11 -0.55 8.46 8.03 1u7qA4 SER 351 HA -0.01 0.08 0.40 -0.75 4.49 4.21 1u7qA4 SER 351 HB2 -0.01 0.03 0.30 -0.04 3.95 4.22 1u7qA4 SER 351 HB3 -0.00 -0.06 0.22 -0.04 3.93 4.05 1u7qA4 ILE 352 H -0.02 0.73 -0.18 -0.55 8.25 8.23 1u7qA4 ILE 352 HA -0.05 -0.02 0.38 -0.75 4.18 3.74 1u7qA4 ILE 352 HB -0.03 0.16 0.11 -0.04 1.89 2.08 1u7qA4 ILE 352 HG12 -0.03 -0.08 -0.06 -0.04 1.49 1.29 1u7qA4 ILE 352 HG13 -0.02 0.17 0.05 -0.04 1.21 1.36 1u7qA4 ILE 352 HG23 -0.09 0.01 -0.16 -0.04 0.93 0.64 1u7qA4 ILE 352 HD13 -0.01 -0.02 -0.13 -0.04 0.88 0.67 1u7qA4 VAL 353 H -0.03 0.44 -0.11 -0.55 8.24 8.00 1u7qA4 VAL 353 HA -0.05 0.01 0.33 -0.75 4.13 3.67 1u7qA4 VAL 353 HB -0.02 0.07 0.18 -0.04 2.12 2.31 1u7qA4 VAL 353 HG13 -0.01 -0.02 0.02 -0.04 0.97 0.92 1u7qA4 VAL 353 HG23 -0.02 0.04 0.05 -0.04 0.95 0.98 1u7qA4 ILE 354 H -0.02 0.45 -0.39 -0.55 8.25 7.75 1u7qA4 ILE 354 HA 0.00 -0.00 0.44 -0.75 4.18 3.86 1u7qA4 ILE 354 HB 0.00 0.13 0.11 -0.04 1.89 2.10 1u7qA4 ILE 354 HG12 -0.00 -0.07 -0.01 -0.04 1.49 1.37 1u7qA4 ILE 354 HG13 -0.01 0.01 0.07 -0.04 1.21 1.24 1u7qA4 ILE 354 HG23 0.01 -0.04 -0.01 -0.04 0.93 0.85 1u7qA4 ILE 354 HD13 -0.01 -0.04 -0.13 -0.04 0.88 0.66 1u7qA4 LEU 355 H -0.01 0.36 -0.34 -0.55 8.37 7.83 1u7qA4 LEU 355 HA 0.08 0.03 0.31 -0.75 4.35 4.02 1u7qA4 LEU 355 HB2 0.03 0.11 -0.04 -0.04 1.64 1.70 1u7qA4 LEU 355 HB3 -0.08 0.20 0.19 -0.04 1.64 1.90 1u7qA4 LEU 355 HG 0.29 -0.03 -0.32 -0.04 1.64 1.53 1u7qA4 LEU 355 HD13 0.22 -0.02 -0.74 -0.04 0.93 0.36 1u7qA4 LEU 355 HD23 -0.43 -0.03 -0.28 -0.04 0.89 0.11 1u7qA4 ALA 356 H -0.09 0.54 -0.29 -0.55 8.40 8.01 1u7qA4 ALA 356 HA -0.03 -0.07 0.32 -0.75 4.34 3.80 1u7qA4 ALA 356 HB3 -0.10 0.06 -0.03 -0.04 1.41 1.29 1u7qA4 LYS 357 H 0.03 0.35 -0.27 -0.55 8.42 7.98 1u7qA4 LYS 357 HA 0.06 0.10 -0.43 -0.75 4.32 3.30 1u7qA4 LYS 357 HB2 0.03 0.06 0.13 -0.04 1.87 2.05 1u7qA4 LYS 357 HB3 0.03 -0.09 0.01 -0.04 1.79 1.70 1u7qA4 LYS 357 HG2 0.02 -0.17 0.18 -0.04 1.46 1.45 1u7qA4 LYS 357 HG3 0.01 0.39 0.20 -0.04 1.46 2.01 1u7qA4 LYS 357 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1u7qA4 LYS 357 HD3 0.01 -0.08 -0.05 -0.04 1.68 1.51 1u7qA4 LYS 357 HE2 0.01 0.12 -0.05 -0.04 2.99 3.03 1u7qA4 LYS 357 HE3 -0.00 0.09 -0.11 -0.04 2.99 2.92 1u7qA4 GLN 358 H 0.05 0.60 -0.03 -0.55 8.47 8.55 1u7qA4 GLN 358 HA 0.02 0.02 0.41 -0.75 4.36 4.05 1u7qA4 GLN 358 HB2 0.02 -0.04 0.00 -0.04 2.15 2.09 1u7qA4 GLN 358 HB3 0.03 -0.00 0.09 -0.04 2.02 2.09 1u7qA4 GLN 358 HG2 0.09 0.11 0.16 -0.04 2.40 2.72 1u7qA4 GLN 358 HG3 0.06 0.04 -0.23 -0.04 2.39 2.23 1u7qA4 GLN 358 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 1u7qA4 GLN 358 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 1u7qA4 ARG 359 H 0.15 0.42 -0.16 -0.55 8.46 8.33 1u7qA4 ARG 359 HA -0.13 0.05 0.49 -0.75 4.34 3.99 1u7qA4 ARG 359 HB2 0.78 0.06 0.08 -0.04 1.90 2.78 1u7qA4 ARG 359 HB3 0.25 -0.11 -0.02 -0.04 1.80 1.88 1u7qA4 ARG 359 HG2 0.21 0.01 0.12 -0.04 1.67 1.97 1u7qA4 ARG 359 HG3 0.44 -0.09 -0.04 -0.04 1.67 1.94 1u7qA4 ARG 359 HD2 0.05 -0.08 0.10 -0.04 3.22 3.25 1u7qA4 ARG 359 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.09 1u7qA4 PHE 360 H 0.35 0.23 -0.14 -0.55 8.34 8.23 1u7qA4 PHE 360 HA 0.05 0.18 0.89 -0.75 4.62 4.98 1u7qA4 PHE 360 HB2 0.32 0.04 -0.02 -0.04 3.15 3.45 1u7qA4 PHE 360 HB3 0.11 -0.13 -0.07 -0.04 3.06 2.93 1u7qA4 PHE 360 HD2 0.15 -0.02 -0.11 -0.04 7.28 7.26 1u7qA4 PHE 360 HE2 -0.34 -0.05 0.01 -0.04 7.38 6.96 1u7qA4 PHE 360 HZ -0.27 -0.02 0.02 -0.04 7.32 7.02 1u7qA4 ASN 361 H 0.23 0.66 0.21 -0.55 8.53 9.08 1u7qA4 ASN 361 HA 0.09 0.06 0.57 -0.75 4.76 4.73 1u7qA4 ASN 361 HB2 0.16 0.04 -0.35 -0.04 2.88 2.68 1u7qA4 ASN 361 HB3 0.13 -0.03 0.00 -0.04 2.79 2.86 1u7qA4 ASN 361 HD21 0.07 0.08 0.01 -0.04 7.03 7.15 1u7qA4 ASN 361 HD22 0.05 -0.04 -0.11 -0.04 7.74 7.60 1u7qA4 LEU 362 H 0.05 0.16 0.07 -0.55 8.37 8.10 1u7qA4 LEU 362 HA 0.03 -0.07 0.46 -0.75 4.35 4.02 1u7qA4 LEU 362 HB2 0.02 -0.03 0.20 -0.04 1.64 1.80 1u7qA4 LEU 362 HB3 0.02 -0.03 0.09 -0.04 1.64 1.68 1u7qA4 LEU 362 HG 0.03 -0.04 -0.10 -0.04 1.64 1.48 1u7qA4 LEU 362 HD13 0.02 0.04 0.05 -0.04 0.93 1.00 1u7qA4 LEU 362 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1u7qA4 ARG 363 H 0.03 0.34 0.40 -0.55 8.46 8.68 1u7qA4 ARG 363 HA 0.02 0.08 0.68 -0.75 4.34 4.36 1u7qA4 ARG 363 HB2 0.03 0.01 -0.39 -0.04 1.90 1.51 1u7qA4 ARG 363 HB3 0.03 0.04 -0.07 -0.04 1.80 1.76 1u7qA4 ARG 363 HG2 0.02 -0.05 -0.05 -0.04 1.67 1.55 1u7qA4 ARG 363 HG3 0.02 0.14 0.05 -0.04 1.67 1.84 1u7qA4 ARG 363 HD2 0.02 -0.01 0.12 -0.04 3.22 3.31 1u7qA4 ARG 363 HD3 0.02 0.02 -0.01 -0.04 3.22 3.20 1u7qA4 GLU 364 H 0.01 0.11 0.07 -0.55 8.60 8.25 1u7qA4 GLU 364 HA 0.01 0.24 0.85 -0.75 4.29 4.63 1u7qA4 GLU 364 HB2 0.02 0.05 0.07 -0.04 2.09 2.19 1u7qA4 GLU 364 HB3 0.02 -0.12 0.18 -0.04 1.99 2.03 1u7qA4 GLU 364 HG2 0.01 0.12 -0.22 -0.04 2.34 2.21 1u7qA4 GLU 364 HG3 0.01 -0.08 -0.39 -0.04 2.34 1.85 1u7qA4 ARG 365 H 0.04 0.13 0.13 -0.55 8.46 8.20 1u7qA4 ARG 365 HA 0.02 0.20 0.69 -0.75 4.34 4.50 1u7qA4 ARG 365 HB2 0.07 -0.06 0.08 -0.04 1.90 1.95 1u7qA4 ARG 365 HB3 0.08 0.11 -0.01 -0.04 1.80 1.94 1u7qA4 ARG 365 HG2 0.10 -0.06 -0.13 -0.04 1.67 1.54 1u7qA4 ARG 365 HG3 0.30 -0.00 -0.03 -0.04 1.67 1.89 1u7qA4 ARG 365 HD2 0.08 0.08 0.02 -0.04 3.22 3.37 1u7qA4 ARG 365 HD3 0.05 -0.01 0.10 -0.04 3.22 3.32 1u7qA4 ASP 366 H -0.00 0.19 0.05 -0.55 8.40 8.09 1u7qA4 ASP 366 HA -0.00 0.24 0.85 -0.75 4.63 4.96 1u7qA4 ASP 366 HB2 -0.02 0.02 0.12 -0.04 2.71 2.79 1u7qA4 ASP 366 HB3 -0.00 0.10 -0.11 -0.04 2.70 2.65 1u7qA4 VAL 367 H 0.03 0.18 -0.22 -0.55 8.24 7.68 1u7qA4 VAL 367 HA -0.14 0.10 0.42 -0.75 4.13 3.75 1u7qA4 VAL 367 HB 0.21 0.00 0.04 -0.04 2.12 2.32 1u7qA4 VAL 367 HG13 -0.62 -0.04 -0.20 -0.04 0.97 0.08 1u7qA4 VAL 367 HG23 -0.48 0.01 -0.10 -0.04 0.95 0.34 1u7qA4 GLN 368 H 0.06 0.13 -0.08 -0.55 8.47 8.03 1u7qA4 GLN 368 HA -0.03 0.14 0.42 -0.75 4.36 4.15 1u7qA4 GLN 368 HB2 0.01 -0.01 0.05 -0.04 2.15 2.15 1u7qA4 GLN 368 HB3 -0.01 0.09 0.05 -0.04 2.02 2.10 1u7qA4 GLN 368 HG2 0.11 0.07 0.02 -0.04 2.40 2.55 1u7qA4 GLN 368 HG3 0.16 -0.12 0.03 -0.04 2.39 2.43 1u7qA4 GLN 368 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.95 1u7qA4 GLN 368 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 1u7qA4 SER 369 H -0.08 -0.02 -0.51 -0.55 8.46 7.32 1u7qA4 SER 369 HA -0.15 0.16 0.56 -0.75 4.49 4.30 1u7qA4 SER 369 HB2 -0.05 -0.11 0.04 -0.04 3.95 3.80 1u7qA4 SER 369 HB3 -0.04 0.06 -0.09 -0.04 3.93 3.81 1u7qA4 LEU 370 H -0.13 0.16 -0.26 -0.55 8.37 7.59 1u7qA4 LEU 370 HA 0.06 0.17 0.75 -0.75 4.35 4.58 1u7qA4 LEU 370 HB2 -0.05 -0.02 0.06 -0.04 1.64 1.59 1u7qA4 LEU 370 HB3 0.01 -0.08 0.08 -0.04 1.64 1.61 1u7qA4 LEU 370 HG -0.04 0.12 0.04 -0.04 1.64 1.72 1u7qA4 LEU 370 HD13 -0.02 -0.04 -0.04 -0.04 0.93 0.79 1u7qA4 LEU 370 HD23 0.01 0.01 -0.18 -0.04 0.89 0.69 1u7qA4 HIS 371 H -0.37 0.18 -0.25 -0.55 8.41 7.41 1u7qA4 HIS 371 HA -0.00 0.01 0.36 -0.75 4.63 4.24 1u7qA4 HIS 371 HB2 -0.02 0.21 0.22 -0.04 3.26 3.63 1u7qA4 HIS 371 HB3 -0.01 -0.05 0.16 -0.04 3.20 3.26 1u7qA4 HIS 371 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.90 1u7qA4 HIS 371 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 1u7qA4 ALA 372 H -0.11 0.27 0.12 -0.55 8.40 8.14 1u7qA4 ALA 372 HA -0.08 0.15 0.77 -0.75 4.34 4.43 1u7qA4 ALA 372 HB3 -0.22 -0.05 -0.02 -0.04 1.41 1.09 1u7qA4 THR 373 H -0.18 0.70 0.37 -0.55 8.28 8.62 1u7qA4 THR 373 HA -0.11 0.15 0.95 -0.75 4.39 4.62 1u7qA4 THR 373 HB -0.07 0.03 0.22 -0.04 4.32 4.46 1u7qA4 THR 373 HG23 0.01 0.00 -0.06 -0.04 1.22 1.13 1u7qA4 PHE 374 H 0.16 0.17 0.18 -0.55 8.34 8.29 1u7qA4 PHE 374 HA -0.00 0.08 0.75 -0.75 4.62 4.69 1u7qA4 PHE 374 HB2 0.00 0.03 0.08 -0.04 3.15 3.22 1u7qA4 PHE 374 HB3 0.00 -0.01 0.00 -0.04 3.06 3.01 1u7qA4 PHE 374 HD2 -0.00 0.04 0.02 -0.04 7.28 7.29 1u7qA4 PHE 374 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.28 1u7qA4 PHE 374 HZ -0.02 -0.13 -0.07 -0.04 7.32 7.06 1u7qA4 VAL 375 H 0.12 0.51 0.37 -0.55 8.24 8.69 1u7qA4 VAL 375 HA 0.06 0.19 0.97 -0.75 4.13 4.60 1u7qA4 VAL 375 HB 0.01 -0.04 0.16 -0.04 2.12 2.21 1u7qA4 VAL 375 HG13 -0.00 0.02 -0.06 -0.04 0.97 0.89 1u7qA4 VAL 375 HG23 0.01 -0.05 -0.37 -0.04 0.95 0.49 1u7qA4 PRO 376 HA 0.08 0.07 0.31 -0.51 4.44 4.39 1u7qA4 PRO 376 HB2 0.07 0.07 -0.04 -0.04 2.28 2.34 1u7qA4 PRO 376 HB3 0.05 0.07 0.13 -0.04 2.02 2.23 1u7qA4 PRO 376 HG2 0.04 0.01 0.05 -0.04 2.03 2.09 1u7qA4 PRO 376 HG3 0.04 0.04 0.07 -0.04 2.03 2.15 1u7qA4 PRO 376 HD2 0.05 0.12 0.25 -0.04 3.68 4.06 1u7qA4 PRO 376 HD3 0.09 0.15 -0.02 -0.04 3.65 3.83 1u7qA4 PHE 377 H 0.20 0.08 0.14 -0.55 8.34 8.21 1u7qA4 PHE 377 HA -0.00 0.30 0.54 -0.75 4.62 4.71 1u7qA4 PHE 377 HB2 -0.01 -0.04 0.10 -0.04 3.15 3.16 1u7qA4 PHE 377 HB3 -0.00 -0.09 0.16 -0.04 3.06 3.09 1u7qA4 PHE 377 HD2 -0.01 -0.01 -0.45 -0.04 7.28 6.76 1u7qA4 PHE 377 HE2 -0.01 0.01 -0.28 -0.04 7.38 7.06 1u7qA4 PHE 377 HZ -0.01 0.02 -0.09 -0.04 7.32 7.20 1u7qA4 THR 378 H -0.49 0.53 0.42 -0.55 8.28 8.19 1u7qA4 THR 378 HA 0.10 0.22 0.95 -0.75 4.39 4.91 1u7qA4 THR 378 HB -0.02 -0.05 0.13 -0.04 4.32 4.34 1u7qA4 THR 378 HG23 -0.02 0.06 -0.25 -0.04 1.22 0.97 1u7qA4 ALA 379 H 0.08 0.27 0.18 -0.55 8.40 8.38 1u7qA4 ALA 379 HA 0.17 0.07 0.55 -0.75 4.34 4.37 1u7qA4 ALA 379 HB3 0.09 0.05 0.10 -0.04 1.41 1.60 1u7qA4 GLN 380 H -0.03 0.03 -0.38 -0.55 8.47 7.54 1u7qA4 GLN 380 HA -0.01 0.10 0.35 -0.75 4.36 4.04 1u7qA4 GLN 380 HB2 -0.06 -0.03 0.03 -0.04 2.15 2.06 1u7qA4 GLN 380 HB3 -0.03 0.08 0.02 -0.04 2.02 2.06 1u7qA4 GLN 380 HG2 -0.01 0.06 0.03 -0.04 2.40 2.44 1u7qA4 GLN 380 HG3 -0.01 -0.14 0.06 -0.04 2.39 2.26 1u7qA4 GLN 380 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1u7qA4 GLN 380 HE22 -0.00 0.04 -0.00 -0.04 7.69 7.68 1u7qA4 SER 381 H -0.13 0.04 -0.36 -0.55 8.46 7.46 1u7qA4 SER 381 HA -0.04 0.23 0.70 -0.75 4.49 4.64 1u7qA4 SER 381 HB2 -0.11 -0.04 -0.14 -0.04 3.95 3.62 1u7qA4 SER 381 HB3 -0.08 -0.04 -0.02 -0.04 3.93 3.75 1u7qA4 ARG 382 H -0.13 0.01 -0.07 -0.55 8.46 7.73 1u7qA4 ARG 382 HA 0.18 0.02 0.38 -0.75 4.34 4.17 1u7qA4 ARG 382 HB2 0.03 0.21 -0.07 -0.04 1.90 2.04 1u7qA4 ARG 382 HB3 0.21 -0.08 0.24 -0.04 1.80 2.13 1u7qA4 ARG 382 HG2 0.15 -0.01 0.05 -0.04 1.67 1.82 1u7qA4 ARG 382 HG3 0.04 0.07 -0.25 -0.04 1.67 1.50 1u7qA4 ARG 382 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.14 1u7qA4 ARG 382 HD3 0.08 -0.03 0.01 -0.04 3.22 3.24 1u7qA4 MET 383 H -1.06 0.30 0.11 -0.55 8.47 7.26 1u7qA4 MET 383 HA -0.23 0.08 0.78 -0.75 4.52 4.39 1u7qA4 MET 383 HB2 -0.19 0.09 -0.05 -0.04 2.15 1.97 1u7qA4 MET 383 HB3 -0.14 -0.06 -0.05 -0.04 2.03 1.74 1u7qA4 MET 383 HG2 -0.19 0.17 -0.67 -0.04 2.63 1.89 1u7qA4 MET 383 HG3 -0.30 -0.07 -0.18 -0.04 2.56 1.96 1u7qA4 MET 383 HE3 -0.07 0.00 -0.39 -0.04 2.10 1.60 1u7qA4 SER 384 H -0.09 0.83 0.47 -0.55 8.46 9.13 1u7qA4 SER 384 HA -0.11 0.17 0.62 -0.75 4.49 4.42 1u7qA4 SER 384 HB2 0.11 0.11 0.02 -0.04 3.95 4.14 1u7qA4 SER 384 HB3 0.24 -0.20 -0.21 -0.04 3.93 3.72 1u7qA4 GLY 385 H 0.01 0.58 0.37 -0.55 8.43 8.84 1u7qA4 GLY 385 HA2 -0.01 0.04 0.67 -0.51 4.01 4.21 1u7qA4 GLY 385 HA3 -0.04 0.04 0.68 -0.51 4.01 4.18 1u7qA4 ILE 386 H -0.03 0.68 0.41 -0.55 8.25 8.76 1u7qA4 ILE 386 HA -0.03 0.12 0.97 -0.75 4.18 4.48 1u7qA4 ILE 386 HB 0.02 0.19 -0.19 -0.04 1.89 1.87 1u7qA4 ILE 386 HG12 -0.19 -0.01 -0.20 -0.04 1.49 1.05 1u7qA4 ILE 386 HG13 -0.34 0.09 -0.06 -0.04 1.21 0.86 1u7qA4 ILE 386 HG23 -0.04 -0.06 -0.29 -0.04 0.93 0.51 1u7qA4 ILE 386 HD13 -0.18 -0.06 -0.09 -0.04 0.88 0.50 1u7qA4 ASN 387 H -0.11 0.72 0.36 -0.55 8.53 8.95 1u7qA4 ASN 387 HA -0.04 0.16 1.13 -0.75 4.76 5.25 1u7qA4 ASN 387 HB2 -0.04 -0.03 0.12 -0.04 2.88 2.89 1u7qA4 ASN 387 HB3 -0.02 0.04 0.00 -0.04 2.79 2.77 1u7qA4 ASN 387 HD21 -0.01 0.01 -0.10 -0.04 7.03 6.89 1u7qA4 ASN 387 HD22 -0.00 0.01 -0.18 -0.04 7.74 7.52 1u7qA4 ILE 388 H -0.04 0.93 0.44 -0.55 8.25 9.03 1u7qA4 ILE 388 HA -0.06 0.17 0.97 -0.75 4.18 4.51 1u7qA4 ILE 388 HB -0.10 -0.03 -0.11 -0.04 1.89 1.60 1u7qA4 ILE 388 HG12 -0.02 -0.26 -0.18 -0.04 1.49 0.99 1u7qA4 ILE 388 HG13 -0.02 0.01 0.07 -0.04 1.21 1.22 1u7qA4 ILE 388 HG23 -0.05 0.04 0.02 -0.04 0.93 0.91 1u7qA4 ILE 388 HD13 -0.04 0.02 -0.12 -0.04 0.88 0.69 1u7qA4 ASP 389 H -0.02 0.24 0.16 -0.55 8.40 8.24 1u7qA4 ASP 389 HA -0.01 0.06 0.35 -0.75 4.63 4.28 1u7qA4 ASP 389 HB2 0.00 -0.13 0.12 -0.04 2.71 2.66 1u7qA4 ASP 389 HB3 -0.00 0.05 -0.05 -0.04 2.70 2.65 1u7qA4 ASN 390 H -0.01 0.02 -0.19 -0.55 8.53 7.81 1u7qA4 ASN 390 HA -0.00 0.15 0.67 -0.75 4.76 4.82 1u7qA4 ASN 390 HB2 -0.00 -0.01 0.04 -0.04 2.88 2.87 1u7qA4 ASN 390 HB3 -0.01 -0.03 -0.02 -0.04 2.79 2.69 1u7qA4 ASN 390 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 1u7qA4 ASN 390 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71 1u7qA4 ARG 391 H -0.02 0.37 -0.11 -0.55 8.46 8.16 1u7qA4 ARG 391 HA -0.01 0.15 0.83 -0.75 4.34 4.56 1u7qA4 ARG 391 HB2 -0.03 -0.08 -0.05 -0.04 1.90 1.70 1u7qA4 ARG 391 HB3 -0.02 -0.03 -0.09 -0.04 1.80 1.62 1u7qA4 ARG 391 HG2 -0.01 0.05 -0.10 -0.04 1.67 1.57 1u7qA4 ARG 391 HG3 -0.01 -0.05 -0.91 -0.04 1.67 0.65 1u7qA4 ARG 391 HD2 -0.01 0.03 -0.12 -0.04 3.22 3.08 1u7qA4 ARG 391 HD3 -0.02 -0.07 -0.14 -0.04 3.22 2.95 1u7qA4 MET 392 H -0.00 0.13 0.07 -0.55 8.47 8.12 1u7qA4 MET 392 HA -0.01 0.17 1.05 -0.75 4.52 4.98 1u7qA4 MET 392 HB2 0.01 -0.08 0.18 -0.04 2.15 2.22 1u7qA4 MET 392 HB3 0.02 0.07 0.10 -0.04 2.03 2.18 1u7qA4 MET 392 HG2 -0.01 -0.02 0.02 -0.04 2.63 2.59 1u7qA4 MET 392 HG3 -0.00 0.02 -0.56 -0.04 2.56 1.97 1u7qA4 MET 392 HE3 -0.00 0.01 -0.11 -0.04 2.10 1.96 1u7qA4 ILE 393 H -0.02 0.44 0.28 -0.55 8.25 8.39 1u7qA4 ILE 393 HA -0.02 0.39 1.20 -0.75 4.18 4.99 1u7qA4 ILE 393 HB -0.03 -0.08 0.09 -0.04 1.89 1.84 1u7qA4 ILE 393 HG12 -0.01 0.05 -0.03 -0.04 1.49 1.46 1u7qA4 ILE 393 HG13 -0.02 -0.14 -0.27 -0.04 1.21 0.74 1u7qA4 ILE 393 HG23 -0.03 -0.01 -0.03 -0.04 0.93 0.82 1u7qA4 ILE 393 HD13 -0.02 -0.01 -0.06 -0.04 0.88 0.75 1u7qA4 ARG 394 H -0.09 0.39 0.35 -0.55 8.46 8.55 1u7qA4 ARG 394 HA -0.08 0.12 1.11 -0.75 4.34 4.73 1u7qA4 ARG 394 HB2 -0.42 -0.05 -0.05 -0.04 1.90 1.34 1u7qA4 ARG 394 HB3 -0.24 0.03 -0.11 -0.04 1.80 1.44 1u7qA4 ARG 394 HG2 -0.11 -0.09 -0.66 -0.04 1.67 0.78 1u7qA4 ARG 394 HG3 -0.27 0.03 -0.22 -0.04 1.67 1.17 1u7qA4 ARG 394 HD2 -0.09 -0.01 -0.23 -0.04 3.22 2.85 1u7qA4 ARG 394 HD3 -0.06 0.10 -0.03 -0.04 3.22 3.20 1u7qA4 LYS 395 H -0.07 0.97 0.50 -0.55 8.42 9.26 1u7qA4 LYS 395 HA -0.05 0.30 1.02 -0.75 4.32 4.84 1u7qA4 LYS 395 HB2 -0.01 -0.04 -0.05 -0.04 1.87 1.73 1u7qA4 LYS 395 HB3 -0.03 -0.05 -0.21 -0.04 1.79 1.45 1u7qA4 LYS 395 HG2 0.02 0.11 -0.37 -0.04 1.46 1.19 1u7qA4 LYS 395 HG3 0.02 0.25 0.32 -0.04 1.46 2.00 1u7qA4 LYS 395 HD2 0.08 -0.03 -0.45 -0.04 1.69 1.25 1u7qA4 LYS 395 HD3 0.03 -0.01 -0.14 -0.04 1.68 1.53 1u7qA4 LYS 395 HE2 0.11 0.09 0.03 -0.04 2.99 3.17 1u7qA4 LYS 395 HE3 0.29 -0.12 0.01 -0.04 2.99 3.13 1u7qA4 GLY 396 H -0.04 0.55 0.30 -0.55 8.43 8.69 1u7qA4 GLY 396 HA2 0.04 0.11 0.87 -0.51 4.01 4.52 1u7qA4 GLY 396 HA3 -0.06 0.02 0.33 -0.51 4.01 3.79 1u7qA4 SER 397 H 0.04 0.51 0.36 -0.55 8.46 8.83 1u7qA4 SER 397 HA 0.02 0.13 0.49 -0.75 4.49 4.36 1u7qA4 SER 397 HB2 0.02 -0.05 0.23 -0.04 3.95 4.11 1u7qA4 SER 397 HB3 0.01 -0.02 0.19 -0.04 3.93 4.08 1u7qA4 VAL 398 H -0.02 0.34 0.31 -0.55 8.24 8.31 1u7qA4 VAL 398 HA -0.08 0.03 0.44 -0.75 4.13 3.76 1u7qA4 VAL 398 HB -0.05 -0.00 0.20 -0.04 2.12 2.23 1u7qA4 VAL 398 HG13 -0.14 0.01 -0.12 -0.04 0.97 0.68 1u7qA4 VAL 398 HG23 -0.04 0.02 0.06 -0.04 0.95 0.95 1u7qA4 ASP 399 H -0.04 0.08 -0.23 -0.55 8.40 7.67 1u7qA4 ASP 399 HA -0.07 0.08 0.38 -0.75 4.63 4.26 1u7qA4 ASP 399 HB2 -0.02 -0.04 0.08 -0.04 2.71 2.69 1u7qA4 ASP 399 HB3 -0.02 0.08 0.00 -0.04 2.70 2.72 1u7qA4 ALA 400 H -0.03 0.04 -0.26 -0.55 8.40 7.61 1u7qA4 ALA 400 HA -0.01 0.07 0.41 -0.75 4.34 4.05 1u7qA4 ALA 400 HB3 -0.04 -0.02 0.09 -0.04 1.41 1.40 1u7qA4 ILE 401 H -0.05 0.67 -0.13 -0.55 8.25 8.19 1u7qA4 ILE 401 HA -0.05 0.05 0.28 -0.75 4.18 3.70 1u7qA4 ILE 401 HB -0.07 -0.02 0.04 -0.04 1.89 1.80 1u7qA4 ILE 401 HG12 -0.06 0.08 -0.19 -0.04 1.49 1.28 1u7qA4 ILE 401 HG13 -0.06 0.24 0.19 -0.04 1.21 1.53 1u7qA4 ILE 401 HG23 -0.05 -0.01 -0.24 -0.04 0.93 0.59 1u7qA4 ILE 401 HD13 -0.16 -0.03 -0.29 -0.04 0.88 0.37 1u7qA4 ARG 402 H -0.10 0.61 -0.18 -0.55 8.46 8.24 1u7qA4 ARG 402 HA -0.13 -0.05 0.32 -0.75 4.34 3.72 1u7qA4 ARG 402 HB2 -0.55 -0.09 0.11 -0.04 1.90 1.33 1u7qA4 ARG 402 HB3 -0.20 0.21 0.21 -0.04 1.80 1.98 1u7qA4 ARG 402 HG2 -0.13 0.05 -0.15 -0.04 1.67 1.40 1u7qA4 ARG 402 HG3 -0.32 -0.07 -0.03 -0.04 1.67 1.20 1u7qA4 ARG 402 HD2 -1.94 -0.07 -0.02 -0.04 3.22 1.15 1u7qA4 ARG 402 HD3 -0.44 0.00 -0.05 -0.04 3.22 2.69 1u7qA4 ARG 403 H -0.01 0.45 -0.33 -0.55 8.46 8.01 1u7qA4 ARG 403 HA 0.05 -0.01 0.36 -0.75 4.34 3.99 1u7qA4 ARG 403 HB2 0.02 0.18 0.16 -0.04 1.90 2.22 1u7qA4 ARG 403 HB3 0.02 -0.05 0.03 -0.04 1.80 1.76 1u7qA4 ARG 403 HG2 0.01 -0.08 0.04 -0.04 1.67 1.60 1u7qA4 ARG 403 HG3 -0.01 0.05 0.17 -0.04 1.67 1.84 1u7qA4 ARG 403 HD2 -0.01 -0.14 -0.05 -0.04 3.22 2.99 1u7qA4 ARG 403 HD3 -0.00 -0.00 -0.07 -0.04 3.22 3.10 1u7qA4 HIS 404 H 0.13 0.38 -0.46 -0.55 8.41 7.91 1u7qA4 HIS 404 HA 0.00 0.00 0.37 -0.75 4.63 4.25 1u7qA4 HIS 404 HB2 -0.02 -0.03 0.01 -0.04 3.26 3.19 1u7qA4 HIS 404 HB3 -0.01 0.12 0.20 -0.04 3.20 3.47 1u7qA4 HIS 404 HD2 0.02 0.03 -0.45 -0.04 6.97 6.52 1u7qA4 HIS 404 HE1 -0.01 0.00 -0.15 -0.04 7.75 7.54 1u7qA4 VAL 405 H 0.21 0.59 -0.18 -0.55 8.24 8.30 1u7qA4 VAL 405 HA 0.07 0.06 0.29 -0.75 4.13 3.79 1u7qA4 VAL 405 HB 0.33 0.08 0.04 -0.04 2.12 2.53 1u7qA4 VAL 405 HG13 0.13 0.12 -0.61 -0.04 0.97 0.56 1u7qA4 VAL 405 HG23 0.22 0.03 -0.30 -0.04 0.95 0.86 1u7qA4 GLU 406 H 0.15 0.48 -0.13 -0.55 8.60 8.56 1u7qA4 GLU 406 HA 0.05 0.18 0.42 -0.75 4.29 4.19 1u7qA4 GLU 406 HB2 0.09 0.09 0.13 -0.04 2.09 2.35 1u7qA4 GLU 406 HB3 0.07 -0.03 0.05 -0.04 1.99 2.03 1u7qA4 GLU 406 HG2 0.13 0.03 0.06 -0.04 2.34 2.52 1u7qA4 GLU 406 HG3 0.36 0.07 0.08 -0.04 2.34 2.81 1u7qA4 ALA 407 H -0.01 0.44 -0.36 -0.55 8.40 7.92 1u7qA4 ALA 407 HA -0.02 0.01 0.42 -0.75 4.34 3.99 1u7qA4 ALA 407 HB3 -0.06 0.05 0.12 -0.04 1.41 1.47 1u7qA4 ASN 408 H -0.15 0.46 -0.25 -0.55 8.53 8.04 1u7qA4 ASN 408 HA -0.10 -0.03 0.38 -0.75 4.76 4.25 1u7qA4 ASN 408 HB2 -0.13 0.20 0.23 -0.04 2.88 3.14 1u7qA4 ASN 408 HB3 -0.07 -0.11 -0.03 -0.04 2.79 2.54 1u7qA4 ASN 408 HD21 -0.13 -0.05 -0.06 -0.04 7.03 6.75 1u7qA4 ASN 408 HD22 -0.08 -0.05 -0.03 -0.04 7.74 7.54 1u7qA4 GLY 409 H -0.02 0.21 -0.60 -0.55 8.43 7.47 1u7qA4 GLY 409 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 1u7qA4 GLY 409 HA3 -0.01 0.06 0.73 -0.51 4.01 4.28 1u7qA4 GLY 410 H 0.01 0.54 0.12 -0.55 8.43 8.55 1u7qA4 GLY 410 HA2 0.12 0.11 0.82 -0.51 4.01 4.54 1u7qA4 GLY 410 HA3 0.05 0.33 0.42 -0.51 4.01 4.29 1u7qA4 HIS 411 H -0.07 0.21 0.21 -0.55 8.41 8.21 1u7qA4 HIS 411 HA -0.24 0.13 0.71 -0.75 4.63 4.47 1u7qA4 HIS 411 HB2 -0.31 -0.02 0.03 -0.04 3.26 2.92 1u7qA4 HIS 411 HB3 -0.14 0.12 -0.30 -0.04 3.20 2.83 1u7qA4 HIS 411 HD2 -0.11 -0.02 -0.23 -0.04 6.97 6.56 1u7qA4 HIS 411 HE1 -0.02 0.02 -0.00 -0.04 7.75 7.70 1u7qA4 PHE 412 H -1.23 0.17 0.14 -0.55 8.34 6.87 1u7qA4 PHE 412 HA -0.12 0.12 0.90 -0.75 4.62 4.76 1u7qA4 PHE 412 HB2 -0.01 0.01 0.00 -0.04 3.15 3.11 1u7qA4 PHE 412 HB3 -0.01 0.03 -0.04 -0.04 3.06 2.99 1u7qA4 PHE 412 HD2 0.02 0.01 -0.16 -0.04 7.28 7.11 1u7qA4 PHE 412 HE2 0.03 0.06 -0.01 -0.04 7.38 7.42 1u7qA4 PHE 412 HZ 0.03 0.04 -0.01 -0.04 7.32 7.34 1u7qA4 PRO 413 HA 0.07 0.16 0.54 -0.51 4.44 4.69 1u7qA4 PRO 413 HB2 0.06 -0.17 0.17 -0.04 2.28 2.30 1u7qA4 PRO 413 HB3 0.04 0.15 0.26 -0.04 2.02 2.43 1u7qA4 PRO 413 HG2 0.04 0.01 0.22 -0.04 2.03 2.27 1u7qA4 PRO 413 HG3 0.01 0.31 0.22 -0.04 2.03 2.54 1u7qA4 PRO 413 HD2 0.13 0.07 0.21 -0.04 3.68 4.05 1u7qA4 PRO 413 HD3 0.03 0.24 0.34 -0.04 3.65 4.22 1u7qA4 THR 414 H 0.07 0.27 0.26 -0.55 8.28 8.33 1u7qA4 THR 414 HA 0.17 0.11 0.42 -0.75 4.39 4.34 1u7qA4 THR 414 HB 0.06 0.11 0.15 -0.04 4.32 4.60 1u7qA4 THR 414 HG23 0.03 -0.01 0.13 -0.04 1.22 1.33 1u7qA4 ASP 415 H 0.05 0.10 -0.11 -0.55 8.40 7.90 1u7qA4 ASP 415 HA 0.03 0.13 0.39 -0.75 4.63 4.43 1u7qA4 ASP 415 HB2 0.03 -0.06 0.07 -0.04 2.71 2.71 1u7qA4 ASP 415 HB3 0.02 0.09 0.03 -0.04 2.70 2.80 1u7qA4 VAL 416 H 0.06 0.04 -0.50 -0.55 8.24 7.29 1u7qA4 VAL 416 HA 0.03 0.13 0.50 -0.75 4.13 4.04 1u7qA4 VAL 416 HB 0.06 0.06 0.14 -0.04 2.12 2.35 1u7qA4 VAL 416 HG13 0.03 0.00 -0.21 -0.04 0.97 0.75 1u7qA4 VAL 416 HG23 0.02 -0.01 -0.22 -0.04 0.95 0.71 1u7qA4 ASP 417 H 0.10 0.63 0.00 -0.55 8.40 8.59 1u7qA4 ASP 417 HA 0.00 -0.00 0.31 -0.75 4.63 4.19 1u7qA4 ASP 417 HB2 0.20 0.03 0.03 -0.04 2.71 2.93 1u7qA4 ASP 417 HB3 0.14 0.05 0.14 -0.04 2.70 2.99 1u7qA4 GLN 418 H 0.05 0.54 -0.43 -0.55 8.47 8.08 1u7qA4 GLN 418 HA 0.02 0.02 0.40 -0.75 4.36 4.05 1u7qA4 GLN 418 HB2 0.03 0.13 0.15 -0.04 2.15 2.43 1u7qA4 GLN 418 HB3 0.02 -0.03 0.02 -0.04 2.02 2.00 1u7qA4 GLN 418 HG2 0.05 0.14 0.09 -0.04 2.40 2.64 1u7qA4 GLN 418 HG3 0.03 -0.06 -0.02 -0.04 2.39 2.31 1u7qA4 GLN 418 HE21 0.05 -0.03 -0.05 -0.04 6.97 6.90 1u7qA4 GLN 418 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 1u7qA4 LYS 419 H 0.03 0.41 -0.17 -0.55 8.42 8.13 1u7qA4 LYS 419 HA 0.01 -0.01 0.37 -0.75 4.32 3.94 1u7qA4 LYS 419 HB2 0.02 0.06 0.27 -0.04 1.87 2.18 1u7qA4 LYS 419 HB3 0.02 -0.05 0.06 -0.04 1.79 1.78 1u7qA4 LYS 419 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 1u7qA4 LYS 419 HG3 0.02 0.33 0.19 -0.04 1.46 1.95 1u7qA4 LYS 419 HD2 0.01 -0.06 -0.07 -0.04 1.69 1.53 1u7qA4 LYS 419 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 1u7qA4 LYS 419 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1u7qA4 LYS 419 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.88 1u7qA4 VAL 420 H 0.01 0.70 -0.35 -0.55 8.24 8.05 1u7qA4 VAL 420 HA 0.01 -0.05 0.33 -0.75 4.13 3.67 1u7qA4 VAL 420 HB -0.01 0.28 0.19 -0.04 2.12 2.54 1u7qA4 VAL 420 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.76 1u7qA4 VAL 420 HG23 -0.01 -0.04 -0.14 -0.04 0.95 0.72 1u7qA4 ASP 421 H 0.01 0.48 -0.19 -0.55 8.40 8.15 1u7qA4 ASP 421 HA 0.00 -0.01 0.46 -0.75 4.63 4.32 1u7qA4 ASP 421 HB2 0.01 0.03 0.17 -0.04 2.71 2.88 1u7qA4 ASP 421 HB3 0.01 0.13 0.20 -0.04 2.70 3.00 1u7qA4 GLN 422 H 0.01 0.56 -0.17 -0.55 8.47 8.32 1u7qA4 GLN 422 HA 0.01 0.01 0.43 -0.75 4.36 4.06 1u7qA4 GLN 422 HB2 0.01 0.16 0.19 -0.04 2.15 2.47 1u7qA4 GLN 422 HB3 0.01 -0.04 0.05 -0.04 2.02 2.01 1u7qA4 GLN 422 HG2 0.01 0.30 0.00 -0.04 2.40 2.68 1u7qA4 GLN 422 HG3 0.01 -0.06 -0.07 -0.04 2.39 2.23 1u7qA4 GLN 422 HE21 0.01 0.00 -0.08 -0.04 6.97 6.87 1u7qA4 GLN 422 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.60 1u7qA4 VAL 423 H 0.01 0.53 -0.17 -0.55 8.24 8.06 1u7qA4 VAL 423 HA 0.01 0.01 0.34 -0.75 4.13 3.74 1u7qA4 VAL 423 HB 0.01 0.18 0.12 -0.04 2.12 2.40 1u7qA4 VAL 423 HG13 0.02 -0.02 -0.44 -0.04 0.97 0.49 1u7qA4 VAL 423 HG23 0.02 0.02 -0.04 -0.04 0.95 0.91 1u7qA4 ALA 424 H 0.01 0.39 -0.29 -0.55 8.40 7.96 1u7qA4 ALA 424 HA 0.01 0.28 0.54 -0.75 4.34 4.41 1u7qA4 ALA 424 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 1u7qA4 ARG 425 H 0.01 0.48 -0.11 -0.55 8.46 8.29 1u7qA4 ARG 425 HA 0.00 0.03 0.46 -0.75 4.34 4.07 1u7qA4 ARG 425 HB2 0.01 -0.04 0.13 -0.04 1.90 1.95 1u7qA4 ARG 425 HB3 0.01 0.09 0.26 -0.04 1.80 2.12 1u7qA4 ARG 425 HG2 0.01 0.04 -0.22 -0.04 1.67 1.46 1u7qA4 ARG 425 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 1u7qA4 ARG 425 HD2 0.01 -0.03 0.01 -0.04 3.22 3.16 1u7qA4 ARG 425 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 1u7qA4 GLN 426 H 0.01 0.42 -0.25 -0.55 8.47 8.09 1u7qA4 GLN 426 HA 0.01 0.06 0.52 -0.75 4.36 4.19 1u7qA4 GLN 426 HB2 0.01 -0.06 0.07 -0.04 2.15 2.13 1u7qA4 GLN 426 HB3 0.01 0.13 0.14 -0.04 2.02 2.26 1u7qA4 GLN 426 HG2 0.01 -0.01 -0.15 -0.04 2.40 2.21 1u7qA4 GLN 426 HG3 0.01 0.00 0.12 -0.04 2.39 2.48 1u7qA4 GLN 426 HE21 0.01 0.01 0.02 -0.04 6.97 6.96 1u7qA4 GLN 426 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 1u7qA4 GLY 427 H 0.01 0.25 -0.76 -0.55 8.43 7.38 1u7qA4 GLY 427 HA2 0.00 0.04 0.31 -0.51 4.01 3.86 1u7qA4 GLY 427 HA3 0.00 0.06 0.71 -0.51 4.01 4.27 1u7qA4 ALA 428 H 0.01 0.65 0.22 -0.55 8.40 8.72 1u7qA4 ALA 428 HA 0.01 0.09 0.88 -0.75 4.34 4.56 1u7qA4 ALA 428 HB3 0.02 -0.03 0.04 -0.04 1.41 1.40 1u7qA4 THR 429 H 0.01 0.61 0.24 -0.55 8.28 8.60 1u7qA4 THR 429 HA 0.01 0.23 0.86 -0.75 4.39 4.74 1u7qA4 THR 429 HB 0.01 -0.11 0.16 -0.04 4.32 4.34 1u7qA4 THR 429 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08 1u7qA4 PRO 430 HA 0.02 0.14 0.45 -0.51 4.44 4.55 1u7qA4 PRO 430 HB2 -0.00 -0.07 0.01 -0.04 2.28 2.18 1u7qA4 PRO 430 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1u7qA4 PRO 430 HG2 -0.01 -0.12 0.18 -0.04 2.03 2.05 1u7qA4 PRO 430 HG3 0.00 0.40 0.17 -0.04 2.03 2.55 1u7qA4 PRO 430 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 1u7qA4 PRO 430 HD3 0.01 0.35 -0.08 -0.04 3.65 3.89 1u7qA4 LEU 431 H 0.02 0.81 0.40 -0.55 8.37 9.05 1u7qA4 LEU 431 HA 0.00 0.10 0.69 -0.75 4.35 4.39 1u7qA4 LEU 431 HB2 0.00 -0.03 0.14 -0.04 1.64 1.71 1u7qA4 LEU 431 HB3 0.01 0.01 -0.07 -0.04 1.64 1.55 1u7qA4 LEU 431 HG 0.01 0.18 0.02 -0.04 1.64 1.81 1u7qA4 LEU 431 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 1u7qA4 LEU 431 HD23 0.02 -0.03 -0.41 -0.04 0.89 0.43 1u7qA4 VAL 432 H -0.02 0.56 0.26 -0.55 8.24 8.49 1u7qA4 VAL 432 HA -0.01 0.14 0.95 -0.75 4.13 4.46 1u7qA4 VAL 432 HB -0.05 -0.00 0.08 -0.04 2.12 2.10 1u7qA4 VAL 432 HG13 -0.02 0.00 -0.25 -0.04 0.97 0.65 1u7qA4 VAL 432 HG23 -0.05 -0.03 -0.16 -0.04 0.95 0.67 1u7qA4 VAL 433 H -0.01 0.73 0.44 -0.55 8.24 8.84 1u7qA4 VAL 433 HA -0.05 0.47 1.25 -0.75 4.13 5.05 1u7qA4 VAL 433 HB -0.03 -0.00 0.10 -0.04 2.12 2.15 1u7qA4 VAL 433 HG13 -0.04 -0.01 -0.37 -0.04 0.97 0.51 1u7qA4 VAL 433 HG23 -0.04 -0.02 -0.24 -0.04 0.95 0.61 1u7qA4 VAL 434 H -0.08 0.58 0.39 -0.55 8.24 8.58 1u7qA4 VAL 434 HA -0.00 -0.15 1.21 -0.75 4.13 4.43 1u7qA4 VAL 434 HB 0.06 0.21 -0.23 -0.04 2.12 2.12 1u7qA4 VAL 434 HG13 0.04 -0.04 -0.52 -0.04 0.97 0.41 1u7qA4 VAL 434 HG23 -0.21 -0.07 -0.01 -0.04 0.95 0.62 1u7qA4 GLU 435 H 0.01 0.58 0.20 -0.55 8.60 8.84 1u7qA4 GLU 435 HA 0.00 0.26 0.98 -0.75 4.29 4.78 1u7qA4 GLU 435 HB2 -0.01 -0.00 -0.07 -0.04 2.09 1.97 1u7qA4 GLU 435 HB3 -0.00 -0.06 -0.01 -0.04 1.99 1.87 1u7qA4 GLU 435 HG2 0.00 0.00 -0.19 -0.04 2.34 2.12 1u7qA4 GLU 435 HG3 0.00 -0.03 -0.00 -0.04 2.34 2.27 1u7qA4 GLY 436 H 0.02 0.56 0.31 -0.55 8.43 8.77 1u7qA4 GLY 436 HA2 0.03 0.05 0.39 -0.51 4.01 3.96 1u7qA4 GLY 436 HA3 0.02 -0.01 0.52 -0.51 4.01 4.03 1u7qA4 SER 437 H 0.02 0.12 0.20 -0.55 8.46 8.26 1u7qA4 SER 437 HA 0.04 0.21 0.73 -0.75 4.49 4.72 1u7qA4 SER 437 HB2 0.02 -0.03 0.03 -0.04 3.95 3.93 1u7qA4 SER 437 HB3 -0.00 0.09 -0.04 -0.04 3.93 3.93 1u7qA4 ARG 438 H 0.02 0.37 -0.08 -0.55 8.46 8.22 1u7qA4 ARG 438 HA -0.10 0.24 0.95 -0.75 4.34 4.68 1u7qA4 ARG 438 HB2 -0.22 0.05 0.15 -0.04 1.90 1.85 1u7qA4 ARG 438 HB3 -0.08 -0.04 -0.06 -0.04 1.80 1.58 1u7qA4 ARG 438 HG2 -0.01 0.20 0.09 -0.04 1.67 1.91 1u7qA4 ARG 438 HG3 -0.04 0.01 -0.43 -0.04 1.67 1.18 1u7qA4 ARG 438 HD2 -0.03 0.04 -0.03 -0.04 3.22 3.16 1u7qA4 ARG 438 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1u7qA4 VAL 439 H -0.07 0.27 0.21 -0.55 8.24 8.10 1u7qA4 VAL 439 HA 0.01 0.11 0.73 -0.75 4.13 4.23 1u7qA4 VAL 439 HB 0.04 -0.05 0.21 -0.04 2.12 2.27 1u7qA4 VAL 439 HG13 0.02 -0.04 -0.12 -0.04 0.97 0.79 1u7qA4 VAL 439 HG23 0.12 0.03 -0.14 -0.04 0.95 0.93 1u7qA4 LEU 440 H -0.00 0.59 0.53 -0.55 8.37 8.94 1u7qA4 LEU 440 HA -0.00 0.17 0.66 -0.75 4.35 4.42 1u7qA4 LEU 440 HB2 -0.00 -0.04 -0.03 -0.04 1.64 1.52 1u7qA4 LEU 440 HB3 -0.00 0.00 -0.04 -0.04 1.64 1.56 1u7qA4 LEU 440 HG -0.01 0.07 -0.19 -0.04 1.64 1.46 1u7qA4 LEU 440 HD13 -0.01 0.04 -0.10 -0.04 0.93 0.81 1u7qA4 LEU 440 HD23 -0.02 -0.01 -0.30 -0.04 0.89 0.53 1u7qA4 GLY 441 H 0.01 0.37 0.24 -0.55 8.43 8.50 1u7qA4 GLY 441 HA2 0.02 0.00 0.45 -0.51 4.01 3.97 1u7qA4 GLY 441 HA3 0.04 0.16 0.52 -0.51 4.01 4.22 1u7qA4 VAL 442 H 0.04 0.63 0.31 -0.55 8.24 8.67 1u7qA4 VAL 442 HA 0.02 0.20 1.05 -0.75 4.13 4.64 1u7qA4 VAL 442 HB 0.03 -0.05 0.01 -0.04 2.12 2.08 1u7qA4 VAL 442 HG13 0.02 0.01 -0.41 -0.04 0.97 0.54 1u7qA4 VAL 442 HG23 0.01 -0.03 -0.25 -0.04 0.95 0.64 1u7qA4 ILE 443 H 0.02 1.02 0.37 -0.55 8.25 9.11 1u7qA4 ILE 443 HA 0.16 0.09 0.80 -0.75 4.18 4.48 1u7qA4 ILE 443 HB -0.00 -0.04 0.19 -0.04 1.89 2.00 1u7qA4 ILE 443 HG12 -0.14 0.03 -0.22 -0.04 1.49 1.12 1u7qA4 ILE 443 HG13 -0.02 -0.03 -0.20 -0.04 1.21 0.91 1u7qA4 ILE 443 HG23 -0.02 -0.00 -0.18 -0.04 0.93 0.69 1u7qA4 ILE 443 HD13 -0.10 -0.01 -0.10 -0.04 0.88 0.63 1u7qA4 ALA 444 H 0.13 0.54 0.38 -0.55 8.40 8.91 1u7qA4 ALA 444 HA 0.04 0.07 0.60 -0.75 4.34 4.30 1u7qA4 ALA 444 HB3 0.05 -0.01 0.06 -0.04 1.41 1.47 1u7qA4 LEU 445 H 0.03 0.58 0.21 -0.55 8.37 8.64 1u7qA4 LEU 445 HA 0.04 0.01 0.78 -0.75 4.35 4.42 1u7qA4 LEU 445 HB2 0.01 -0.07 0.00 -0.04 1.64 1.54 1u7qA4 LEU 445 HB3 0.01 -0.04 -0.46 -0.04 1.64 1.11 1u7qA4 LEU 445 HG 0.02 0.13 -0.05 -0.04 1.64 1.71 1u7qA4 LEU 445 HD13 0.00 0.02 -0.04 -0.04 0.93 0.87 1u7qA4 LEU 445 HD23 0.01 -0.04 -0.17 -0.04 0.89 0.64 1u7qA4 LYS 446 H 0.02 0.58 0.23 -0.55 8.42 8.70 1u7qA4 LYS 446 HA 0.01 0.19 0.86 -0.75 4.32 4.62 1u7qA4 LYS 446 HB2 0.02 0.04 0.07 -0.04 1.87 1.96 1u7qA4 LYS 446 HB3 0.02 -0.03 -0.26 -0.04 1.79 1.48 1u7qA4 LYS 446 HG2 0.03 -0.05 0.04 -0.04 1.46 1.44 1u7qA4 LYS 446 HG3 0.02 0.18 -0.24 -0.04 1.46 1.37 1u7qA4 LYS 446 HD2 0.02 0.03 -0.05 -0.04 1.69 1.65 1u7qA4 LYS 446 HD3 0.03 -0.07 -0.07 -0.04 1.68 1.54 1u7qA4 LYS 446 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1u7qA4 LYS 446 HE3 0.02 0.03 -0.05 -0.04 2.99 2.94 1u7qA4 ASP 447 H 0.01 0.18 0.13 -0.55 8.40 8.17 1u7qA4 ASP 447 HA 0.00 0.08 0.58 -0.75 4.63 4.54 1u7qA4 ASP 447 HB2 0.00 0.04 0.14 -0.04 2.71 2.85 1u7qA4 ASP 447 HB3 0.00 -0.01 0.09 -0.04 2.70 2.74 1u7qA4 ILE 448 H 0.00 0.20 0.26 -0.55 8.25 8.17 1u7qA4 ILE 448 HA 0.01 0.18 0.88 -0.75 4.18 4.49 1u7qA4 ILE 448 HB 0.00 0.01 -0.03 -0.04 1.89 1.84 1u7qA4 ILE 448 HG12 0.00 -0.02 -0.03 -0.04 1.49 1.40 1u7qA4 ILE 448 HG13 0.00 0.05 0.03 -0.04 1.21 1.26 1u7qA4 ILE 448 HG23 -0.00 0.00 -0.12 -0.04 0.93 0.76 1u7qA4 ILE 448 HD13 0.01 0.00 0.03 -0.04 0.88 0.88 1u7qA4 VAL 449 H 0.00 0.15 0.15 -0.55 8.24 7.99 1u7qA4 VAL 449 HA -0.00 0.16 0.82 -0.75 4.13 4.36 1u7qA4 VAL 449 HB 0.00 -0.02 0.10 -0.04 2.12 2.17 1u7qA4 VAL 449 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 1u7qA4 VAL 449 HG23 0.00 0.02 -0.10 -0.04 0.95 0.84 1u7qA4 LYS 450 H -0.00 0.27 0.18 -0.55 8.42 8.32 1u7qA4 LYS 450 HA -0.00 0.12 0.78 -0.75 4.32 4.47 1u7qA4 LYS 450 HB2 -0.00 0.02 -0.01 -0.04 1.87 1.84 1u7qA4 LYS 450 HB3 -0.00 -0.02 0.00 -0.04 1.79 1.72 1u7qA4 LYS 450 HG2 -0.00 0.14 -0.21 -0.04 1.46 1.35 1u7qA4 LYS 450 HG3 -0.00 -0.07 -0.76 -0.04 1.46 0.59 1u7qA4 LYS 450 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.56 1u7qA4 LYS 450 HD3 -0.00 0.00 -0.13 -0.04 1.68 1.51 1u7qA4 LYS 450 HE2 -0.00 0.04 -0.11 -0.04 2.99 2.88 1u7qA4 LYS 450 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.87 1u7qA4 GLY 451 H -0.00 0.13 0.04 -0.55 8.43 8.05 1u7qA4 GLY 451 HA2 -0.00 0.08 0.17 -0.51 4.01 3.75 1u7qA4 GLY 451 HA3 -0.00 0.14 0.33 -0.51 4.01 3.97