============================================================================= 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 1.000 104.683 -0.553 -8.020 -99.200 -91.000 PHE 45 1.000 104.396 -1.438 -12.563 -99.200 -91.000 HIS 56 0.900 84.072 10.656 5.640 -99.200 -91.000 PHE 59 1.000 95.557 10.765 5.375 -99.200 -91.000 PHE 62 1.000 109.384 6.104 9.023 -99.200 -91.000 HIS 89 0.900 101.846 -4.541 10.334 -99.200 -91.000 HIS 96 0.900 102.582 -16.460 8.855 -99.200 -91.000 PHE 97 1.000 107.917 -12.467 6.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u7qA20 ASN 316 H -0.01 0.05 0.05 -0.55 8.53 8.07 1u7qA20 ASN 316 HA -0.02 -0.13 0.22 -0.75 4.76 4.07 1u7qA20 ASN 316 HB2 -0.01 0.01 0.02 -0.04 2.88 2.86 1u7qA20 ASN 316 HB3 -0.02 -0.02 -0.05 -0.04 2.79 2.66 1u7qA20 ASN 316 HD21 -0.01 0.01 0.01 -0.04 7.03 6.99 1u7qA20 ASN 316 HD22 -0.02 0.00 0.03 -0.04 7.74 7.71 1u7qA20 ARG 317 H -0.02 0.06 0.09 -0.55 8.46 8.03 1u7qA20 ARG 317 HA -0.00 0.26 0.93 -0.75 4.34 4.78 1u7qA20 ARG 317 HB2 -0.01 -0.12 -0.00 -0.04 1.90 1.73 1u7qA20 ARG 317 HB3 -0.00 0.06 -0.18 -0.04 1.80 1.64 1u7qA20 ARG 317 HG2 -0.00 0.13 -0.21 -0.04 1.67 1.54 1u7qA20 ARG 317 HG3 -0.01 -0.16 -0.36 -0.04 1.67 1.10 1u7qA20 ARG 317 HD2 -0.01 -0.08 -0.10 -0.04 3.22 2.99 1u7qA20 ARG 317 HD3 -0.00 0.08 -0.17 -0.04 3.22 3.09 1u7qA20 GLN 318 H 0.01 0.60 0.20 -0.55 8.47 8.73 1u7qA20 GLN 318 HA 0.00 0.06 0.92 -0.75 4.36 4.59 1u7qA20 GLN 318 HB2 0.00 -0.03 -0.14 -0.04 2.15 1.95 1u7qA20 GLN 318 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 1u7qA20 GLN 318 HG2 0.02 0.26 -0.14 -0.04 2.40 2.49 1u7qA20 GLN 318 HG3 0.01 -0.09 0.05 -0.04 2.39 2.31 1u7qA20 GLN 318 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 1u7qA20 GLN 318 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 1u7qA20 ALA 319 H 0.01 0.03 -0.02 -0.55 8.40 7.88 1u7qA20 ALA 319 HA 0.05 -0.04 0.30 -0.75 4.34 3.88 1u7qA20 ALA 319 HB3 0.04 0.06 -0.19 -0.04 1.41 1.27 1u7qA20 SER 320 H 0.09 0.39 0.38 -0.55 8.46 8.77 1u7qA20 SER 320 HA 0.07 0.20 0.92 -0.75 4.49 4.93 1u7qA20 SER 320 HB2 0.06 0.02 0.17 -0.04 3.95 4.16 1u7qA20 SER 320 HB3 0.05 -0.01 0.01 -0.04 3.93 3.94 1u7qA20 GLU 321 H 0.14 0.40 0.32 -0.55 8.60 8.91 1u7qA20 GLU 321 HA 0.26 0.16 0.66 -0.75 4.29 4.61 1u7qA20 GLU 321 HB2 0.07 -0.05 -0.07 -0.04 2.09 2.00 1u7qA20 GLU 321 HB3 0.05 -0.01 -0.06 -0.04 1.99 1.93 1u7qA20 GLU 321 HG2 0.11 0.03 0.12 -0.04 2.34 2.56 1u7qA20 GLU 321 HG3 0.08 0.14 -0.45 -0.04 2.34 2.06 1u7qA20 PHE 322 H -0.39 0.25 0.13 -0.55 8.34 7.77 1u7qA20 PHE 322 HA -0.00 0.11 1.12 -0.75 4.62 5.09 1u7qA20 PHE 322 HB2 -0.04 0.09 -0.20 -0.04 3.15 2.96 1u7qA20 PHE 322 HB3 0.00 -0.09 -0.17 -0.04 3.06 2.77 1u7qA20 PHE 322 HD2 -0.02 -0.05 -0.31 -0.04 7.28 6.86 1u7qA20 PHE 322 HE2 0.07 0.18 -0.20 -0.04 7.38 7.39 1u7qA20 PHE 322 HZ 0.17 -0.00 -0.09 -0.04 7.32 7.36 1u7qA20 ILE 323 H 0.07 0.39 0.29 -0.55 8.25 8.44 1u7qA20 ILE 323 HA -0.15 0.19 0.91 -0.75 4.18 4.38 1u7qA20 ILE 323 HB 0.00 -0.06 0.13 -0.04 1.89 1.93 1u7qA20 ILE 323 HG12 -0.04 0.02 -0.01 -0.04 1.49 1.42 1u7qA20 ILE 323 HG13 -0.08 0.04 -0.34 -0.04 1.21 0.78 1u7qA20 ILE 323 HG23 -0.01 0.03 -0.06 -0.04 0.93 0.85 1u7qA20 ILE 323 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.76 1u7qA20 PRO 324 HA 0.03 0.13 0.60 -0.51 4.44 4.69 1u7qA20 PRO 324 HB2 -0.01 0.13 -0.04 -0.04 2.28 2.32 1u7qA20 PRO 324 HB3 -0.01 0.05 -0.34 -0.04 2.02 1.69 1u7qA20 PRO 324 HG2 -0.05 0.01 0.13 -0.04 2.03 2.08 1u7qA20 PRO 324 HG3 -0.09 -0.20 0.10 -0.04 2.03 1.80 1u7qA20 PRO 324 HD2 -0.06 0.09 0.23 -0.04 3.68 3.90 1u7qA20 PRO 324 HD3 -0.16 0.18 0.31 -0.04 3.65 3.93 1u7qA20 ALA 325 H 0.03 0.80 -0.01 -0.55 8.40 8.67 1u7qA20 ALA 325 HA 0.04 -0.11 0.40 -0.75 4.34 3.92 1u7qA20 ALA 325 HB3 0.06 -0.00 -0.35 -0.04 1.41 1.07 1u7qA20 GLN 326 H 0.04 -0.07 0.19 -0.55 8.47 8.08 1u7qA20 GLN 326 HA 0.01 0.03 0.44 -0.75 4.36 4.09 1u7qA20 GLN 326 HB2 0.02 -0.09 0.19 -0.04 2.15 2.23 1u7qA20 GLN 326 HB3 0.02 -0.00 0.18 -0.04 2.02 2.18 1u7qA20 GLN 326 HG2 0.00 -0.00 0.01 -0.04 2.40 2.37 1u7qA20 GLN 326 HG3 0.01 0.08 -0.12 -0.04 2.39 2.31 1u7qA20 GLN 326 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 1u7qA20 GLN 326 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 1u7qA20 GLY 327 H 0.01 0.11 0.21 -0.55 8.43 8.20 1u7qA20 GLY 327 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 1u7qA20 GLY 327 HA3 0.01 0.19 0.79 -0.51 4.01 4.50 1u7qA20 VAL 328 H 0.01 0.41 0.03 -0.55 8.24 8.14 1u7qA20 VAL 328 HA 0.01 0.10 0.90 -0.75 4.13 4.38 1u7qA20 VAL 328 HB 0.02 0.21 0.13 -0.04 2.12 2.43 1u7qA20 VAL 328 HG13 0.02 -0.04 -0.03 -0.04 0.97 0.88 1u7qA20 VAL 328 HG23 0.02 0.10 -0.37 -0.04 0.95 0.66 1u7qA20 ASP 329 H 0.01 0.12 0.14 -0.55 8.40 8.12 1u7qA20 ASP 329 HA -0.01 0.13 0.52 -0.75 4.63 4.51 1u7qA20 ASP 329 HB2 0.01 -0.06 0.16 -0.04 2.71 2.78 1u7qA20 ASP 329 HB3 -0.00 -0.03 0.13 -0.04 2.70 2.76 1u7qA20 GLU 330 H -0.08 0.21 0.20 -0.55 8.60 8.39 1u7qA20 GLU 330 HA -0.05 0.11 0.32 -0.75 4.29 3.92 1u7qA20 GLU 330 HB2 -0.27 0.04 0.22 -0.04 2.09 2.04 1u7qA20 GLU 330 HB3 -0.41 -0.02 0.15 -0.04 1.99 1.67 1u7qA20 GLU 330 HG2 -1.10 -0.08 -0.16 -0.04 2.34 0.95 1u7qA20 GLU 330 HG3 -0.55 0.07 -0.02 -0.04 2.34 1.80 1u7qA20 LYS 331 H -0.04 0.09 -0.15 -0.55 8.42 7.77 1u7qA20 LYS 331 HA 0.16 0.12 0.29 -0.75 4.32 4.14 1u7qA20 LYS 331 HB2 0.08 0.07 0.08 -0.04 1.87 2.05 1u7qA20 LYS 331 HB3 0.05 -0.07 0.05 -0.04 1.79 1.77 1u7qA20 LYS 331 HG2 0.08 -0.03 -0.17 -0.04 1.46 1.29 1u7qA20 LYS 331 HG3 0.14 0.09 -0.08 -0.04 1.46 1.57 1u7qA20 LYS 331 HD2 0.05 -0.04 -0.05 -0.04 1.69 1.61 1u7qA20 LYS 331 HD3 0.07 0.06 -0.04 -0.04 1.68 1.73 1u7qA20 LYS 331 HE2 0.12 0.15 0.01 -0.04 2.99 3.23 1u7qA20 LYS 331 HE3 0.07 -0.11 0.02 -0.04 2.99 2.93 1u7qA20 THR 332 H 0.03 0.02 -0.42 -0.55 8.28 7.36 1u7qA20 THR 332 HA 0.02 0.03 0.31 -0.75 4.39 3.99 1u7qA20 THR 332 HB 0.02 0.30 0.12 -0.04 4.32 4.71 1u7qA20 THR 332 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 1u7qA20 LEU 333 H 0.05 0.47 -0.37 -0.55 8.37 7.97 1u7qA20 LEU 333 HA 0.01 -0.06 0.17 -0.75 4.35 3.72 1u7qA20 LEU 333 HB2 0.06 0.11 -0.23 -0.04 1.64 1.54 1u7qA20 LEU 333 HB3 0.15 0.18 0.05 -0.04 1.64 1.98 1u7qA20 LEU 333 HG 0.17 0.04 -0.61 -0.04 1.64 1.19 1u7qA20 LEU 333 HD13 0.00 -0.04 -0.25 -0.04 0.93 0.60 1u7qA20 LEU 333 HD23 0.21 -0.10 -0.57 -0.04 0.89 0.39 1u7qA20 ALA 334 H 0.11 0.58 -0.28 -0.55 8.40 8.26 1u7qA20 ALA 334 HA -0.65 -0.00 0.29 -0.75 4.34 3.23 1u7qA20 ALA 334 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 1u7qA20 ASP 335 H -0.01 0.60 -0.14 -0.55 8.40 8.30 1u7qA20 ASP 335 HA -0.02 0.06 0.33 -0.75 4.63 4.25 1u7qA20 ASP 335 HB2 0.00 0.08 0.14 -0.04 2.71 2.90 1u7qA20 ASP 335 HB3 0.00 -0.04 -0.01 -0.04 2.70 2.62 1u7qA20 ALA 336 H -0.02 0.55 -0.15 -0.55 8.40 8.23 1u7qA20 ALA 336 HA -0.02 -0.04 0.34 -0.75 4.34 3.86 1u7qA20 ALA 336 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.37 1u7qA20 ALA 337 H -0.09 0.45 -0.54 -0.55 8.40 7.68 1u7qA20 ALA 337 HA -0.07 -0.06 0.20 -0.75 4.34 3.65 1u7qA20 ALA 337 HB3 -0.23 -0.01 0.00 -0.04 1.41 1.13 1u7qA20 GLN 338 H -0.07 0.44 -0.62 -0.55 8.47 7.66 1u7qA20 GLN 338 HA -0.04 0.03 0.33 -0.75 4.36 3.93 1u7qA20 GLN 338 HB2 -0.03 0.30 0.15 -0.04 2.15 2.54 1u7qA20 GLN 338 HB3 -0.00 -0.13 -0.21 -0.04 2.02 1.63 1u7qA20 GLN 338 HG2 -0.04 -0.11 0.02 -0.04 2.40 2.23 1u7qA20 GLN 338 HG3 -0.07 0.16 -0.02 -0.04 2.39 2.42 1u7qA20 GLN 338 HE21 -0.01 0.17 0.19 -0.04 6.97 7.28 1u7qA20 GLN 338 HE22 0.00 0.51 0.27 -0.04 7.69 8.44 1u7qA20 LEU 339 H -0.01 0.57 0.00 -0.55 8.37 8.38 1u7qA20 LEU 339 HA 0.06 -0.03 0.35 -0.75 4.35 3.98 1u7qA20 LEU 339 HB2 -0.01 -0.02 -0.03 -0.04 1.64 1.54 1u7qA20 LEU 339 HB3 0.00 -0.09 0.06 -0.04 1.64 1.57 1u7qA20 LEU 339 HG -0.01 0.14 0.21 -0.04 1.64 1.94 1u7qA20 LEU 339 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1u7qA20 LEU 339 HD23 -0.01 -0.03 -0.25 -0.04 0.89 0.55 1u7qA20 ALA 340 H -0.01 0.59 -0.35 -0.55 8.40 8.08 1u7qA20 ALA 340 HA 0.01 -0.11 0.34 -0.75 4.34 3.83 1u7qA20 ALA 340 HB3 -0.02 0.03 -0.16 -0.04 1.41 1.23 1u7qA20 SER 341 H 0.02 0.32 -0.84 -0.55 8.46 7.41 1u7qA20 SER 341 HA 0.04 0.03 0.76 -0.75 4.49 4.57 1u7qA20 SER 341 HB2 -0.00 -0.07 0.22 -0.04 3.95 4.05 1u7qA20 SER 341 HB3 -0.01 0.05 0.03 -0.04 3.93 3.96 1u7qA20 LEU 342 H 0.08 0.34 -0.27 -0.55 8.37 7.98 1u7qA20 LEU 342 HA 0.02 0.06 0.43 -0.75 4.35 4.11 1u7qA20 LEU 342 HB2 0.31 -0.05 0.03 -0.04 1.64 1.90 1u7qA20 LEU 342 HB3 0.09 -0.06 -0.03 -0.04 1.64 1.60 1u7qA20 LEU 342 HG 0.12 0.24 0.27 -0.04 1.64 2.23 1u7qA20 LEU 342 HD13 0.29 -0.05 0.02 -0.04 0.93 1.15 1u7qA20 LEU 342 HD23 0.06 -0.04 -0.20 -0.04 0.89 0.67 1u7qA20 ALA 343 H 0.10 0.15 -0.20 -0.55 8.40 7.91 1u7qA20 ALA 343 HA -0.10 0.19 0.59 -0.75 4.34 4.27 1u7qA20 ALA 343 HB3 0.06 -0.00 -0.06 -0.04 1.41 1.37 1u7qA20 ASP 344 H 0.04 0.16 -0.53 -0.55 8.40 7.51 1u7qA20 ASP 344 HA 0.08 -0.11 0.49 -0.75 4.63 4.34 1u7qA20 ASP 344 HB2 0.01 -0.18 0.06 -0.04 2.71 2.55 1u7qA20 ASP 344 HB3 0.08 0.08 0.12 -0.04 2.70 2.95 1u7qA20 GLU 345 H -0.00 0.07 0.25 -0.55 8.60 8.38 1u7qA20 GLU 345 HA -0.03 0.22 0.62 -0.75 4.29 4.35 1u7qA20 GLU 345 HB2 -0.03 -0.05 0.12 -0.04 2.09 2.09 1u7qA20 GLU 345 HB3 -0.03 0.00 0.15 -0.04 1.99 2.08 1u7qA20 GLU 345 HG2 -0.02 0.06 -0.03 -0.04 2.34 2.30 1u7qA20 GLU 345 HG3 0.01 0.11 0.08 -0.04 2.34 2.49 1u7qA20 THR 346 H -0.09 -0.05 -0.25 -0.55 8.28 7.35 1u7qA20 THR 346 HA -0.12 0.19 0.52 -0.75 4.39 4.22 1u7qA20 THR 346 HB -0.19 0.06 0.08 -0.04 4.32 4.23 1u7qA20 THR 346 HG23 -0.38 0.02 0.02 -0.04 1.22 0.84 1u7qA20 PRO 347 HA -0.04 0.15 0.39 -0.51 4.44 4.43 1u7qA20 PRO 347 HB2 -0.03 0.05 0.05 -0.04 2.28 2.31 1u7qA20 PRO 347 HB3 -0.03 0.10 0.15 -0.04 2.02 2.20 1u7qA20 PRO 347 HG2 -0.05 -0.05 0.17 -0.04 2.03 2.06 1u7qA20 PRO 347 HG3 -0.05 0.12 0.14 -0.04 2.03 2.21 1u7qA20 PRO 347 HD2 -0.10 0.05 0.27 -0.04 3.68 3.87 1u7qA20 PRO 347 HD3 -0.06 0.26 0.25 -0.04 3.65 4.05 1u7qA20 GLU 348 H -0.06 0.09 -0.19 -0.55 8.60 7.90 1u7qA20 GLU 348 HA -0.02 0.18 0.48 -0.75 4.29 4.17 1u7qA20 GLU 348 HB2 -0.05 -0.04 -0.04 -0.04 2.09 1.91 1u7qA20 GLU 348 HB3 -0.02 0.01 -0.06 -0.04 1.99 1.88 1u7qA20 GLU 348 HG2 -0.02 0.23 -0.03 -0.04 2.34 2.48 1u7qA20 GLU 348 HG3 -0.04 -0.12 0.09 -0.04 2.34 2.23 1u7qA20 GLY 349 H -0.05 0.16 -0.58 -0.55 8.43 7.42 1u7qA20 GLY 349 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 1u7qA20 GLY 349 HA3 -0.02 0.15 0.25 -0.51 4.01 3.88 1u7qA20 ARG 350 H -0.03 0.30 -0.31 -0.55 8.46 7.87 1u7qA20 ARG 350 HA -0.02 0.10 0.52 -0.75 4.34 4.19 1u7qA20 ARG 350 HB2 -0.02 0.10 0.12 -0.04 1.90 2.06 1u7qA20 ARG 350 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.74 1u7qA20 ARG 350 HG2 -0.02 0.03 -0.02 -0.04 1.67 1.61 1u7qA20 ARG 350 HG3 -0.03 0.06 -0.02 -0.04 1.67 1.64 1u7qA20 ARG 350 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.15 1u7qA20 ARG 350 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.13 1u7qA20 SER 351 H -0.01 0.30 -0.08 -0.55 8.46 8.12 1u7qA20 SER 351 HA 0.00 0.07 0.41 -0.75 4.49 4.22 1u7qA20 SER 351 HB2 -0.00 0.03 0.28 -0.04 3.95 4.21 1u7qA20 SER 351 HB3 0.01 -0.11 0.25 -0.04 3.93 4.04 1u7qA20 ILE 352 H -0.01 0.73 -0.20 -0.55 8.25 8.21 1u7qA20 ILE 352 HA -0.03 -0.02 0.38 -0.75 4.18 3.76 1u7qA20 ILE 352 HB -0.03 0.16 0.10 -0.04 1.89 2.09 1u7qA20 ILE 352 HG12 -0.01 -0.08 -0.06 -0.04 1.49 1.29 1u7qA20 ILE 352 HG13 -0.01 0.14 0.05 -0.04 1.21 1.35 1u7qA20 ILE 352 HG23 -0.08 0.01 -0.18 -0.04 0.93 0.64 1u7qA20 ILE 352 HD13 -0.01 -0.03 -0.14 -0.04 0.88 0.67 1u7qA20 VAL 353 H -0.02 0.44 -0.12 -0.55 8.24 7.99 1u7qA20 VAL 353 HA -0.04 0.01 0.32 -0.75 4.13 3.67 1u7qA20 VAL 353 HB -0.01 0.07 0.18 -0.04 2.12 2.32 1u7qA20 VAL 353 HG13 -0.01 -0.02 0.01 -0.04 0.97 0.91 1u7qA20 VAL 353 HG23 -0.01 0.04 0.05 -0.04 0.95 0.99 1u7qA20 ILE 354 H -0.01 0.44 -0.40 -0.55 8.25 7.73 1u7qA20 ILE 354 HA 0.01 -0.00 0.44 -0.75 4.18 3.87 1u7qA20 ILE 354 HB 0.01 0.13 0.12 -0.04 1.89 2.10 1u7qA20 ILE 354 HG12 0.00 -0.07 -0.00 -0.04 1.49 1.38 1u7qA20 ILE 354 HG13 -0.00 0.01 0.07 -0.04 1.21 1.24 1u7qA20 ILE 354 HG23 0.01 -0.04 -0.01 -0.04 0.93 0.86 1u7qA20 ILE 354 HD13 -0.00 -0.05 -0.13 -0.04 0.88 0.66 1u7qA20 LEU 355 H 0.00 0.37 -0.32 -0.55 8.37 7.88 1u7qA20 LEU 355 HA 0.10 0.03 0.30 -0.75 4.35 4.03 1u7qA20 LEU 355 HB2 0.06 0.07 0.01 -0.04 1.64 1.74 1u7qA20 LEU 355 HB3 -0.03 0.20 0.19 -0.04 1.64 1.95 1u7qA20 LEU 355 HG 0.39 -0.04 -0.31 -0.04 1.64 1.63 1u7qA20 LEU 355 HD13 0.23 0.10 -0.78 -0.04 0.93 0.43 1u7qA20 LEU 355 HD23 -0.21 -0.03 -0.28 -0.04 0.89 0.33 1u7qA20 ALA 356 H -0.06 0.54 -0.29 -0.55 8.40 8.05 1u7qA20 ALA 356 HA -0.03 -0.07 0.34 -0.75 4.34 3.82 1u7qA20 ALA 356 HB3 -0.11 0.04 -0.02 -0.04 1.41 1.28 1u7qA20 LYS 357 H 0.03 0.37 -0.19 -0.55 8.42 8.07 1u7qA20 LYS 357 HA 0.07 0.11 -0.38 -0.75 4.32 3.36 1u7qA20 LYS 357 HB2 0.03 0.04 0.11 -0.04 1.87 2.00 1u7qA20 LYS 357 HB3 0.03 -0.08 0.02 -0.04 1.79 1.71 1u7qA20 LYS 357 HG2 0.02 -0.18 0.20 -0.04 1.46 1.47 1u7qA20 LYS 357 HG3 0.01 0.38 0.21 -0.04 1.46 2.02 1u7qA20 LYS 357 HD2 0.01 -0.09 -0.03 -0.04 1.69 1.54 1u7qA20 LYS 357 HD3 0.01 0.08 0.02 -0.04 1.68 1.75 1u7qA20 LYS 357 HE2 0.00 -0.01 -0.15 -0.04 2.99 2.79 1u7qA20 LYS 357 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 1u7qA20 GLN 358 H 0.06 0.60 -0.03 -0.55 8.47 8.55 1u7qA20 GLN 358 HA 0.01 0.02 0.40 -0.75 4.36 4.04 1u7qA20 GLN 358 HB2 0.01 -0.04 -0.02 -0.04 2.15 2.06 1u7qA20 GLN 358 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 1u7qA20 GLN 358 HG2 0.08 0.12 0.19 -0.04 2.40 2.75 1u7qA20 GLN 358 HG3 0.05 0.03 -0.18 -0.04 2.39 2.25 1u7qA20 GLN 358 HE21 0.06 0.04 -0.04 -0.04 6.97 6.99 1u7qA20 GLN 358 HE22 0.04 -0.02 -0.06 -0.04 7.69 7.61 1u7qA20 ARG 359 H 0.15 0.41 -0.16 -0.55 8.46 8.31 1u7qA20 ARG 359 HA -0.17 0.04 0.47 -0.75 4.34 3.93 1u7qA20 ARG 359 HB2 0.75 0.12 0.12 -0.04 1.90 2.84 1u7qA20 ARG 359 HB3 0.17 -0.12 -0.02 -0.04 1.80 1.80 1u7qA20 ARG 359 HG2 0.18 -0.04 0.11 -0.04 1.67 1.89 1u7qA20 ARG 359 HG3 0.39 -0.11 -0.06 -0.04 1.67 1.85 1u7qA20 ARG 359 HD2 0.03 -0.06 0.11 -0.04 3.22 3.26 1u7qA20 ARG 359 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.08 1u7qA20 PHE 360 H 0.34 0.22 -0.14 -0.55 8.34 8.20 1u7qA20 PHE 360 HA 0.04 0.18 0.88 -0.75 4.62 4.97 1u7qA20 PHE 360 HB2 0.36 0.03 -0.03 -0.04 3.15 3.47 1u7qA20 PHE 360 HB3 0.10 -0.13 -0.08 -0.04 3.06 2.91 1u7qA20 PHE 360 HD2 0.07 -0.02 -0.10 -0.04 7.28 7.20 1u7qA20 PHE 360 HE2 -0.31 -0.06 0.02 -0.04 7.38 6.99 1u7qA20 PHE 360 HZ -0.25 -0.03 0.02 -0.04 7.32 7.02 1u7qA20 ASN 361 H 0.25 0.61 0.21 -0.55 8.53 9.05 1u7qA20 ASN 361 HA 0.10 0.06 0.60 -0.75 4.76 4.76 1u7qA20 ASN 361 HB2 0.18 0.02 -0.40 -0.04 2.88 2.63 1u7qA20 ASN 361 HB3 0.14 -0.04 0.02 -0.04 2.79 2.88 1u7qA20 ASN 361 HD21 0.08 0.11 0.05 -0.04 7.03 7.23 1u7qA20 ASN 361 HD22 0.05 -0.03 -0.08 -0.04 7.74 7.64 1u7qA20 LEU 362 H 0.05 0.15 0.08 -0.55 8.37 8.10 1u7qA20 LEU 362 HA 0.04 -0.06 0.45 -0.75 4.35 4.02 1u7qA20 LEU 362 HB2 0.03 -0.04 0.21 -0.04 1.64 1.80 1u7qA20 LEU 362 HB3 0.02 -0.01 0.08 -0.04 1.64 1.69 1u7qA20 LEU 362 HG 0.03 0.08 0.11 -0.04 1.64 1.82 1u7qA20 LEU 362 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1u7qA20 LEU 362 HD23 0.02 0.01 -0.16 -0.04 0.89 0.72 1u7qA20 ARG 363 H 0.03 0.28 0.36 -0.55 8.46 8.58 1u7qA20 ARG 363 HA 0.02 0.13 0.83 -0.75 4.34 4.57 1u7qA20 ARG 363 HB2 0.04 -0.00 -0.23 -0.04 1.90 1.67 1u7qA20 ARG 363 HB3 0.02 0.02 -0.03 -0.04 1.80 1.76 1u7qA20 ARG 363 HG2 0.01 -0.09 -0.02 -0.04 1.67 1.54 1u7qA20 ARG 363 HG3 0.01 0.12 0.09 -0.04 1.67 1.85 1u7qA20 ARG 363 HD2 0.02 0.03 0.09 -0.04 3.22 3.32 1u7qA20 ARG 363 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1u7qA20 GLU 364 H 0.01 0.13 0.09 -0.55 8.60 8.29 1u7qA20 GLU 364 HA 0.01 0.21 0.76 -0.75 4.29 4.52 1u7qA20 GLU 364 HB2 0.01 0.04 0.00 -0.04 2.09 2.11 1u7qA20 GLU 364 HB3 0.02 -0.11 0.16 -0.04 1.99 2.02 1u7qA20 GLU 364 HG2 0.01 0.16 -0.23 -0.04 2.34 2.24 1u7qA20 GLU 364 HG3 0.01 -0.09 -0.70 -0.04 2.34 1.52 1u7qA20 ARG 365 H 0.03 0.14 0.13 -0.55 8.46 8.21 1u7qA20 ARG 365 HA 0.03 0.17 0.69 -0.75 4.34 4.47 1u7qA20 ARG 365 HB2 0.13 -0.08 0.06 -0.04 1.90 1.97 1u7qA20 ARG 365 HB3 0.10 0.12 0.00 -0.04 1.80 1.98 1u7qA20 ARG 365 HG2 0.06 0.04 0.11 -0.04 1.67 1.84 1u7qA20 ARG 365 HG3 0.10 -0.18 -0.26 -0.04 1.67 1.28 1u7qA20 ARG 365 HD2 0.41 -0.04 -0.03 -0.04 3.22 3.52 1u7qA20 ARG 365 HD3 0.11 0.11 0.00 -0.04 3.22 3.40 1u7qA20 ASP 366 H 0.00 0.18 0.04 -0.55 8.40 8.07 1u7qA20 ASP 366 HA -0.00 0.23 0.84 -0.75 4.63 4.94 1u7qA20 ASP 366 HB2 -0.02 0.02 0.04 -0.04 2.71 2.72 1u7qA20 ASP 366 HB3 -0.02 0.00 0.13 -0.04 2.70 2.77 1u7qA20 VAL 367 H 0.03 0.19 -0.12 -0.55 8.24 7.79 1u7qA20 VAL 367 HA -0.15 0.11 0.47 -0.75 4.13 3.81 1u7qA20 VAL 367 HB 0.23 -0.00 0.06 -0.04 2.12 2.37 1u7qA20 VAL 367 HG13 -0.54 -0.04 -0.17 -0.04 0.97 0.18 1u7qA20 VAL 367 HG23 -0.48 0.02 -0.08 -0.04 0.95 0.36 1u7qA20 GLN 368 H 0.04 0.12 -0.03 -0.55 8.47 8.05 1u7qA20 GLN 368 HA -0.08 0.15 0.44 -0.75 4.36 4.12 1u7qA20 GLN 368 HB2 -0.01 -0.02 0.06 -0.04 2.15 2.15 1u7qA20 GLN 368 HB3 -0.03 0.09 0.06 -0.04 2.02 2.10 1u7qA20 GLN 368 HG2 0.13 -0.13 0.05 -0.04 2.40 2.40 1u7qA20 GLN 368 HG3 0.04 0.07 0.02 -0.04 2.39 2.48 1u7qA20 GLN 368 HE21 0.36 -0.07 -0.07 -0.04 6.97 7.14 1u7qA20 GLN 368 HE22 0.19 0.08 -0.03 -0.04 7.69 7.88 1u7qA20 SER 369 H -0.08 -0.03 -0.47 -0.55 8.46 7.33 1u7qA20 SER 369 HA -0.14 0.16 0.53 -0.75 4.49 4.28 1u7qA20 SER 369 HB2 -0.04 -0.11 0.03 -0.04 3.95 3.78 1u7qA20 SER 369 HB3 -0.04 0.06 -0.09 -0.04 3.93 3.83 1u7qA20 LEU 370 H -0.12 0.08 -0.34 -0.55 8.37 7.44 1u7qA20 LEU 370 HA 0.06 0.17 0.73 -0.75 4.35 4.56 1u7qA20 LEU 370 HB2 -0.05 0.02 0.11 -0.04 1.64 1.68 1u7qA20 LEU 370 HB3 0.00 -0.09 0.08 -0.04 1.64 1.59 1u7qA20 LEU 370 HG -0.03 0.05 0.04 -0.04 1.64 1.65 1u7qA20 LEU 370 HD13 -0.02 -0.04 -0.03 -0.04 0.93 0.80 1u7qA20 LEU 370 HD23 0.01 0.01 -0.17 -0.04 0.89 0.69 1u7qA20 HIS 371 H -0.35 0.16 -0.26 -0.55 8.41 7.41 1u7qA20 HIS 371 HA -0.01 -0.00 0.37 -0.75 4.63 4.23 1u7qA20 HIS 371 HB2 -0.02 0.22 0.09 -0.04 3.26 3.51 1u7qA20 HIS 371 HB3 -0.01 -0.05 0.17 -0.04 3.20 3.27 1u7qA20 HIS 371 HD2 0.01 -0.04 0.01 -0.04 6.97 6.90 1u7qA20 HIS 371 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 1u7qA20 ALA 372 H -0.11 0.22 0.12 -0.55 8.40 8.08 1u7qA20 ALA 372 HA -0.08 0.15 0.76 -0.75 4.34 4.42 1u7qA20 ALA 372 HB3 -0.21 -0.04 -0.01 -0.04 1.41 1.11 1u7qA20 THR 373 H -0.18 0.71 0.39 -0.55 8.28 8.65 1u7qA20 THR 373 HA -0.13 0.14 0.95 -0.75 4.39 4.60 1u7qA20 THR 373 HB -0.07 0.03 0.22 -0.04 4.32 4.45 1u7qA20 THR 373 HG23 0.01 0.00 -0.07 -0.04 1.22 1.12 1u7qA20 PHE 374 H 0.12 0.16 0.18 -0.55 8.34 8.25 1u7qA20 PHE 374 HA -0.00 0.08 0.75 -0.75 4.62 4.70 1u7qA20 PHE 374 HB2 0.00 0.02 0.09 -0.04 3.15 3.23 1u7qA20 PHE 374 HB3 0.00 -0.01 -0.00 -0.04 3.06 3.01 1u7qA20 PHE 374 HD2 -0.00 0.04 0.01 -0.04 7.28 7.29 1u7qA20 PHE 374 HE2 -0.01 -0.00 -0.05 -0.04 7.38 7.28 1u7qA20 PHE 374 HZ -0.02 -0.14 -0.05 -0.04 7.32 7.08 1u7qA20 VAL 375 H 0.12 0.57 0.38 -0.55 8.24 8.76 1u7qA20 VAL 375 HA 0.06 0.19 0.97 -0.75 4.13 4.59 1u7qA20 VAL 375 HB 0.02 0.03 0.13 -0.04 2.12 2.26 1u7qA20 VAL 375 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.87 1u7qA20 VAL 375 HG23 0.01 -0.02 -0.36 -0.04 0.95 0.54 1u7qA20 PRO 376 HA 0.08 0.04 0.31 -0.51 4.44 4.37 1u7qA20 PRO 376 HB2 0.07 0.07 -0.04 -0.04 2.28 2.33 1u7qA20 PRO 376 HB3 0.05 0.06 0.12 -0.04 2.02 2.20 1u7qA20 PRO 376 HG2 0.04 0.01 0.05 -0.04 2.03 2.09 1u7qA20 PRO 376 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 1u7qA20 PRO 376 HD2 0.05 0.11 0.26 -0.04 3.68 4.07 1u7qA20 PRO 376 HD3 0.09 0.17 -0.00 -0.04 3.65 3.86 1u7qA20 PHE 377 H 0.20 0.05 0.15 -0.55 8.34 8.19 1u7qA20 PHE 377 HA -0.00 0.31 0.56 -0.75 4.62 4.73 1u7qA20 PHE 377 HB2 -0.01 -0.04 0.09 -0.04 3.15 3.16 1u7qA20 PHE 377 HB3 -0.00 -0.08 0.15 -0.04 3.06 3.08 1u7qA20 PHE 377 HD2 -0.01 -0.01 -0.46 -0.04 7.28 6.76 1u7qA20 PHE 377 HE2 -0.01 0.01 -0.28 -0.04 7.38 7.06 1u7qA20 PHE 377 HZ -0.01 0.02 -0.09 -0.04 7.32 7.20 1u7qA20 THR 378 H -0.49 0.53 0.42 -0.55 8.28 8.20 1u7qA20 THR 378 HA 0.10 0.22 0.95 -0.75 4.39 4.91 1u7qA20 THR 378 HB -0.02 -0.05 0.13 -0.04 4.32 4.34 1u7qA20 THR 378 HG23 -0.02 0.05 -0.25 -0.04 1.22 0.96 1u7qA20 ALA 379 H 0.08 0.27 0.18 -0.55 8.40 8.38 1u7qA20 ALA 379 HA 0.17 0.07 0.55 -0.75 4.34 4.37 1u7qA20 ALA 379 HB3 0.09 0.05 0.09 -0.04 1.41 1.60 1u7qA20 GLN 380 H -0.03 0.03 -0.38 -0.55 8.47 7.54 1u7qA20 GLN 380 HA -0.01 0.10 0.34 -0.75 4.36 4.03 1u7qA20 GLN 380 HB2 -0.06 -0.03 0.03 -0.04 2.15 2.06 1u7qA20 GLN 380 HB3 -0.03 0.08 0.02 -0.04 2.02 2.05 1u7qA20 GLN 380 HG2 -0.01 0.06 0.03 -0.04 2.40 2.44 1u7qA20 GLN 380 HG3 -0.01 -0.14 0.06 -0.04 2.39 2.26 1u7qA20 GLN 380 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 1u7qA20 GLN 380 HE22 -0.00 0.04 -0.00 -0.04 7.69 7.68 1u7qA20 SER 381 H -0.13 0.03 -0.36 -0.55 8.46 7.46 1u7qA20 SER 381 HA -0.04 0.23 0.70 -0.75 4.49 4.63 1u7qA20 SER 381 HB2 -0.11 -0.04 -0.14 -0.04 3.95 3.62 1u7qA20 SER 381 HB3 -0.08 -0.05 -0.01 -0.04 3.93 3.75 1u7qA20 ARG 382 H -0.12 0.02 -0.07 -0.55 8.46 7.73 1u7qA20 ARG 382 HA 0.18 0.03 0.38 -0.75 4.34 4.17 1u7qA20 ARG 382 HB2 0.03 0.20 -0.07 -0.04 1.90 2.03 1u7qA20 ARG 382 HB3 0.21 -0.07 0.24 -0.04 1.80 2.14 1u7qA20 ARG 382 HG2 0.16 -0.01 0.05 -0.04 1.67 1.82 1u7qA20 ARG 382 HG3 0.04 0.07 -0.25 -0.04 1.67 1.50 1u7qA20 ARG 382 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.13 1u7qA20 ARG 382 HD3 0.08 -0.03 0.01 -0.04 3.22 3.24 1u7qA20 MET 383 H -1.05 0.29 0.11 -0.55 8.47 7.28 1u7qA20 MET 383 HA -0.25 0.09 0.80 -0.75 4.52 4.41 1u7qA20 MET 383 HB2 -0.19 0.09 -0.06 -0.04 2.15 1.95 1u7qA20 MET 383 HB3 -0.15 -0.05 -0.07 -0.04 2.03 1.72 1u7qA20 MET 383 HG2 -0.19 0.11 -0.65 -0.04 2.63 1.86 1u7qA20 MET 383 HG3 -0.31 -0.06 -0.16 -0.04 2.56 1.98 1u7qA20 MET 383 HE3 -0.07 0.00 -0.40 -0.04 2.10 1.59 1u7qA20 SER 384 H -0.10 0.84 0.47 -0.55 8.46 9.13 1u7qA20 SER 384 HA -0.10 0.17 0.61 -0.75 4.49 4.41 1u7qA20 SER 384 HB2 0.11 0.10 0.04 -0.04 3.95 4.16 1u7qA20 SER 384 HB3 0.24 -0.18 -0.22 -0.04 3.93 3.72 1u7qA20 GLY 385 H 0.01 0.60 0.37 -0.55 8.43 8.87 1u7qA20 GLY 385 HA2 0.00 0.06 0.64 -0.51 4.01 4.20 1u7qA20 GLY 385 HA3 -0.04 0.04 0.69 -0.51 4.01 4.19 1u7qA20 ILE 386 H -0.02 0.66 0.40 -0.55 8.25 8.75 1u7qA20 ILE 386 HA -0.03 0.13 1.01 -0.75 4.18 4.54 1u7qA20 ILE 386 HB 0.03 0.17 -0.18 -0.04 1.89 1.86 1u7qA20 ILE 386 HG12 -0.18 0.02 -0.20 -0.04 1.49 1.08 1u7qA20 ILE 386 HG13 -0.36 0.05 -0.11 -0.04 1.21 0.75 1u7qA20 ILE 386 HG23 -0.03 -0.05 -0.28 -0.04 0.93 0.54 1u7qA20 ILE 386 HD13 -0.17 -0.05 -0.11 -0.04 0.88 0.50 1u7qA20 ASN 387 H -0.10 0.71 0.37 -0.55 8.53 8.96 1u7qA20 ASN 387 HA -0.04 0.16 1.14 -0.75 4.76 5.26 1u7qA20 ASN 387 HB2 -0.04 -0.02 0.12 -0.04 2.88 2.89 1u7qA20 ASN 387 HB3 -0.02 0.04 0.01 -0.04 2.79 2.78 1u7qA20 ASN 387 HD21 -0.01 0.01 -0.10 -0.04 7.03 6.88 1u7qA20 ASN 387 HD22 -0.00 0.01 -0.18 -0.04 7.74 7.52 1u7qA20 ILE 388 H -0.04 0.90 0.45 -0.55 8.25 9.01 1u7qA20 ILE 388 HA -0.05 0.17 0.95 -0.75 4.18 4.49 1u7qA20 ILE 388 HB -0.09 -0.03 -0.09 -0.04 1.89 1.63 1u7qA20 ILE 388 HG12 -0.02 -0.34 -0.25 -0.04 1.49 0.84 1u7qA20 ILE 388 HG13 -0.02 0.08 0.05 -0.04 1.21 1.28 1u7qA20 ILE 388 HG23 -0.05 0.01 0.02 -0.04 0.93 0.88 1u7qA20 ILE 388 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.74 1u7qA20 ASP 389 H -0.02 0.25 0.16 -0.55 8.40 8.24 1u7qA20 ASP 389 HA -0.01 0.06 0.35 -0.75 4.63 4.28 1u7qA20 ASP 389 HB2 -0.00 -0.13 0.11 -0.04 2.71 2.65 1u7qA20 ASP 389 HB3 -0.00 0.05 -0.06 -0.04 2.70 2.65 1u7qA20 ASN 390 H -0.01 0.02 -0.19 -0.55 8.53 7.80 1u7qA20 ASN 390 HA -0.00 0.16 0.72 -0.75 4.76 4.89 1u7qA20 ASN 390 HB2 -0.00 -0.00 0.03 -0.04 2.88 2.87 1u7qA20 ASN 390 HB3 -0.01 -0.04 0.00 -0.04 2.79 2.71 1u7qA20 ASN 390 HD21 -0.00 0.03 0.06 -0.04 7.03 7.07 1u7qA20 ASN 390 HD22 0.00 -0.02 0.05 -0.04 7.74 7.73 1u7qA20 ARG 391 H -0.02 0.41 -0.06 -0.55 8.46 8.23 1u7qA20 ARG 391 HA -0.01 0.15 0.82 -0.75 4.34 4.55 1u7qA20 ARG 391 HB2 -0.02 -0.08 -0.04 -0.04 1.90 1.71 1u7qA20 ARG 391 HB3 -0.01 -0.03 -0.09 -0.04 1.80 1.62 1u7qA20 ARG 391 HG2 -0.01 0.05 -0.09 -0.04 1.67 1.58 1u7qA20 ARG 391 HG3 -0.01 -0.06 -0.90 -0.04 1.67 0.66 1u7qA20 ARG 391 HD2 -0.01 0.03 -0.12 -0.04 3.22 3.08 1u7qA20 ARG 391 HD3 -0.02 -0.06 -0.13 -0.04 3.22 2.96 1u7qA20 MET 392 H -0.00 0.13 0.08 -0.55 8.47 8.14 1u7qA20 MET 392 HA -0.01 0.18 1.08 -0.75 4.52 5.01 1u7qA20 MET 392 HB2 0.01 -0.08 0.19 -0.04 2.15 2.24 1u7qA20 MET 392 HB3 0.02 0.07 0.09 -0.04 2.03 2.18 1u7qA20 MET 392 HG2 -0.01 -0.02 0.01 -0.04 2.63 2.58 1u7qA20 MET 392 HG3 -0.01 0.00 -0.52 -0.04 2.56 1.99 1u7qA20 MET 392 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.01 1u7qA20 ILE 393 H -0.02 0.44 0.28 -0.55 8.25 8.40 1u7qA20 ILE 393 HA -0.01 0.39 1.20 -0.75 4.18 5.01 1u7qA20 ILE 393 HB -0.02 -0.08 0.10 -0.04 1.89 1.85 1u7qA20 ILE 393 HG12 -0.00 0.05 0.00 -0.04 1.49 1.50 1u7qA20 ILE 393 HG13 -0.01 -0.14 -0.27 -0.04 1.21 0.74 1u7qA20 ILE 393 HG23 -0.03 -0.00 -0.05 -0.04 0.93 0.81 1u7qA20 ILE 393 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 1u7qA20 ARG 394 H -0.08 0.38 0.35 -0.55 8.46 8.56 1u7qA20 ARG 394 HA -0.08 0.10 1.11 -0.75 4.34 4.72 1u7qA20 ARG 394 HB2 -0.41 -0.04 -0.06 -0.04 1.90 1.34 1u7qA20 ARG 394 HB3 -0.22 0.03 -0.10 -0.04 1.80 1.47 1u7qA20 ARG 394 HG2 -0.10 -0.10 -0.69 -0.04 1.67 0.74 1u7qA20 ARG 394 HG3 -0.22 0.03 -0.24 -0.04 1.67 1.20 1u7qA20 ARG 394 HD2 -0.08 -0.02 -0.22 -0.04 3.22 2.86 1u7qA20 ARG 394 HD3 -0.05 0.17 0.03 -0.04 3.22 3.33 1u7qA20 LYS 395 H -0.07 0.95 0.50 -0.55 8.42 9.25 1u7qA20 LYS 395 HA -0.05 0.31 1.01 -0.75 4.32 4.83 1u7qA20 LYS 395 HB2 -0.01 -0.04 -0.06 -0.04 1.87 1.73 1u7qA20 LYS 395 HB3 -0.02 -0.04 -0.22 -0.04 1.79 1.47 1u7qA20 LYS 395 HG2 0.03 0.10 -0.31 -0.04 1.46 1.23 1u7qA20 LYS 395 HG3 0.02 0.26 0.32 -0.04 1.46 2.02 1u7qA20 LYS 395 HD2 0.08 -0.02 -0.47 -0.04 1.69 1.24 1u7qA20 LYS 395 HD3 0.04 -0.01 -0.15 -0.04 1.68 1.53 1u7qA20 LYS 395 HE2 0.11 0.09 0.00 -0.04 2.99 3.16 1u7qA20 LYS 395 HE3 0.30 -0.11 0.00 -0.04 2.99 3.13 1u7qA20 GLY 396 H -0.03 0.55 0.30 -0.55 8.43 8.70 1u7qA20 GLY 396 HA2 0.04 0.12 0.86 -0.51 4.01 4.52 1u7qA20 GLY 396 HA3 -0.06 0.01 0.34 -0.51 4.01 3.79 1u7qA20 SER 397 H 0.04 0.53 0.36 -0.55 8.46 8.85 1u7qA20 SER 397 HA 0.02 0.14 0.48 -0.75 4.49 4.38 1u7qA20 SER 397 HB2 0.02 -0.04 0.23 -0.04 3.95 4.11 1u7qA20 SER 397 HB3 0.02 -0.02 0.20 -0.04 3.93 4.08 1u7qA20 VAL 398 H -0.02 0.34 0.30 -0.55 8.24 8.31 1u7qA20 VAL 398 HA -0.07 0.03 0.43 -0.75 4.13 3.77 1u7qA20 VAL 398 HB -0.05 -0.00 0.19 -0.04 2.12 2.22 1u7qA20 VAL 398 HG13 -0.13 0.00 -0.07 -0.04 0.97 0.73 1u7qA20 VAL 398 HG23 -0.03 0.02 0.08 -0.04 0.95 0.98 1u7qA20 ASP 399 H -0.04 0.08 -0.23 -0.55 8.40 7.66 1u7qA20 ASP 399 HA -0.07 0.08 0.37 -0.75 4.63 4.25 1u7qA20 ASP 399 HB2 -0.02 0.01 0.09 -0.04 2.71 2.74 1u7qA20 ASP 399 HB3 -0.02 -0.01 0.05 -0.04 2.70 2.68 1u7qA20 ALA 400 H -0.03 0.04 -0.26 -0.55 8.40 7.61 1u7qA20 ALA 400 HA -0.02 0.07 0.41 -0.75 4.34 4.05 1u7qA20 ALA 400 HB3 -0.05 -0.03 0.08 -0.04 1.41 1.38 1u7qA20 ILE 401 H -0.05 0.67 -0.14 -0.55 8.25 8.19 1u7qA20 ILE 401 HA -0.05 0.05 0.27 -0.75 4.18 3.69 1u7qA20 ILE 401 HB -0.06 -0.02 0.04 -0.04 1.89 1.81 1u7qA20 ILE 401 HG12 -0.05 0.08 -0.18 -0.04 1.49 1.29 1u7qA20 ILE 401 HG13 -0.05 0.24 0.19 -0.04 1.21 1.54 1u7qA20 ILE 401 HG23 -0.03 -0.02 -0.25 -0.04 0.93 0.59 1u7qA20 ILE 401 HD13 -0.15 -0.03 -0.29 -0.04 0.88 0.36 1u7qA20 ARG 402 H -0.10 0.58 -0.21 -0.55 8.46 8.17 1u7qA20 ARG 402 HA -0.14 -0.05 0.31 -0.75 4.34 3.70 1u7qA20 ARG 402 HB2 -0.55 -0.09 0.11 -0.04 1.90 1.33 1u7qA20 ARG 402 HB3 -0.20 0.21 0.21 -0.04 1.80 1.98 1u7qA20 ARG 402 HG2 -0.13 0.05 -0.16 -0.04 1.67 1.39 1u7qA20 ARG 402 HG3 -0.38 -0.08 -0.04 -0.04 1.67 1.14 1u7qA20 ARG 402 HD2 -0.39 -0.01 -0.04 -0.04 3.22 2.74 1u7qA20 ARG 402 HD3 -1.10 -0.06 -0.02 -0.04 3.22 2.00 1u7qA20 ARG 403 H -0.02 0.45 -0.33 -0.55 8.46 8.00 1u7qA20 ARG 403 HA 0.04 -0.01 0.36 -0.75 4.34 3.98 1u7qA20 ARG 403 HB2 0.02 0.18 0.16 -0.04 1.90 2.22 1u7qA20 ARG 403 HB3 0.02 -0.05 0.03 -0.04 1.80 1.75 1u7qA20 ARG 403 HG2 0.01 -0.08 0.04 -0.04 1.67 1.60 1u7qA20 ARG 403 HG3 -0.01 0.08 0.17 -0.04 1.67 1.86 1u7qA20 ARG 403 HD2 -0.01 -0.13 -0.05 -0.04 3.22 2.99 1u7qA20 ARG 403 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 1u7qA20 HIS 404 H 0.12 0.39 -0.45 -0.55 8.41 7.93 1u7qA20 HIS 404 HA -0.01 0.00 0.37 -0.75 4.63 4.23 1u7qA20 HIS 404 HB2 -0.03 -0.03 0.00 -0.04 3.26 3.16 1u7qA20 HIS 404 HB3 -0.02 0.13 0.19 -0.04 3.20 3.46 1u7qA20 HIS 404 HD2 0.01 0.03 -0.42 -0.04 6.97 6.54 1u7qA20 HIS 404 HE1 -0.02 0.00 -0.15 -0.04 7.75 7.54 1u7qA20 VAL 405 H 0.19 0.59 -0.18 -0.55 8.24 8.28 1u7qA20 VAL 405 HA -0.00 0.06 0.28 -0.75 4.13 3.71 1u7qA20 VAL 405 HB 0.32 0.08 0.03 -0.04 2.12 2.51 1u7qA20 VAL 405 HG13 0.08 0.11 -0.64 -0.04 0.97 0.48 1u7qA20 VAL 405 HG23 0.24 0.03 -0.31 -0.04 0.95 0.87 1u7qA20 GLU 406 H 0.10 0.48 -0.13 -0.55 8.60 8.51 1u7qA20 GLU 406 HA -0.11 0.19 0.42 -0.75 4.29 4.03 1u7qA20 GLU 406 HB2 0.06 0.09 0.13 -0.04 2.09 2.32 1u7qA20 GLU 406 HB3 0.04 -0.04 0.05 -0.04 1.99 2.00 1u7qA20 GLU 406 HG2 0.12 0.03 0.06 -0.04 2.34 2.51 1u7qA20 GLU 406 HG3 0.34 0.07 0.08 -0.04 2.34 2.79 1u7qA20 ALA 407 H -0.05 0.43 -0.37 -0.55 8.40 7.87 1u7qA20 ALA 407 HA -0.05 0.01 0.42 -0.75 4.34 3.96 1u7qA20 ALA 407 HB3 -0.08 0.06 0.12 -0.04 1.41 1.46 1u7qA20 ASN 408 H -0.21 0.46 -0.26 -0.55 8.53 7.98 1u7qA20 ASN 408 HA -0.14 -0.03 0.37 -0.75 4.76 4.21 1u7qA20 ASN 408 HB2 -0.21 0.19 0.23 -0.04 2.88 3.05 1u7qA20 ASN 408 HB3 -0.13 -0.11 -0.03 -0.04 2.79 2.48 1u7qA20 ASN 408 HD21 -0.14 -0.05 -0.06 -0.04 7.03 6.73 1u7qA20 ASN 408 HD22 -0.11 -0.05 -0.03 -0.04 7.74 7.52 1u7qA20 GLY 409 H -0.14 0.21 -0.60 -0.55 8.43 7.35 1u7qA20 GLY 409 HA2 -0.12 0.03 0.33 -0.51 4.01 3.73 1u7qA20 GLY 409 HA3 -0.09 0.06 0.73 -0.51 4.01 4.20 1u7qA20 GLY 410 H -0.21 0.54 0.12 -0.55 8.43 8.33 1u7qA20 GLY 410 HA2 -0.26 0.11 0.83 -0.51 4.01 4.18 1u7qA20 GLY 410 HA3 -0.14 0.34 0.42 -0.51 4.01 4.12 1u7qA20 HIS 411 H -0.04 0.21 0.22 -0.55 8.41 8.25 1u7qA20 HIS 411 HA -0.24 0.13 0.73 -0.75 4.63 4.50 1u7qA20 HIS 411 HB2 -0.12 -0.04 -0.02 -0.04 3.26 3.04 1u7qA20 HIS 411 HB3 -0.31 -0.02 0.01 -0.04 3.20 2.85 1u7qA20 HIS 411 HD2 -0.06 -0.03 -0.14 -0.04 6.97 6.69 1u7qA20 HIS 411 HE1 -0.06 -0.04 -0.05 -0.04 7.75 7.55 1u7qA20 PHE 412 H -1.16 0.17 0.14 -0.55 8.34 6.94 1u7qA20 PHE 412 HA 0.05 0.12 0.89 -0.75 4.62 4.93 1u7qA20 PHE 412 HB2 0.04 0.00 -0.00 -0.04 3.15 3.15 1u7qA20 PHE 412 HB3 0.04 0.03 -0.05 -0.04 3.06 3.04 1u7qA20 PHE 412 HD2 0.04 0.01 -0.17 -0.04 7.28 7.11 1u7qA20 PHE 412 HE2 0.04 0.05 -0.01 -0.04 7.38 7.42 1u7qA20 PHE 412 HZ 0.04 0.04 -0.01 -0.04 7.32 7.35 1u7qA20 PRO 413 HA 0.03 0.16 0.54 -0.51 4.44 4.67 1u7qA20 PRO 413 HB2 0.07 -0.17 0.18 -0.04 2.28 2.31 1u7qA20 PRO 413 HB3 0.04 0.15 0.26 -0.04 2.02 2.43 1u7qA20 PRO 413 HG2 0.07 0.00 0.22 -0.04 2.03 2.29 1u7qA20 PRO 413 HG3 0.06 0.33 0.21 -0.04 2.03 2.59 1u7qA20 PRO 413 HD2 0.18 0.07 0.21 -0.04 3.68 4.09 1u7qA20 PRO 413 HD3 0.14 0.24 0.34 -0.04 3.65 4.33 1u7qA20 THR 414 H 0.04 0.28 0.26 -0.55 8.28 8.30 1u7qA20 THR 414 HA 0.17 0.11 0.42 -0.75 4.39 4.34 1u7qA20 THR 414 HB 0.05 0.11 0.15 -0.04 4.32 4.59 1u7qA20 THR 414 HG23 0.01 -0.05 0.13 -0.04 1.22 1.28 1u7qA20 ASP 415 H 0.04 0.10 -0.11 -0.55 8.40 7.89 1u7qA20 ASP 415 HA 0.03 0.13 0.39 -0.75 4.63 4.43 1u7qA20 ASP 415 HB2 0.03 -0.06 0.07 -0.04 2.71 2.71 1u7qA20 ASP 415 HB3 0.02 0.09 0.03 -0.04 2.70 2.80 1u7qA20 VAL 416 H 0.06 0.05 -0.51 -0.55 8.24 7.29 1u7qA20 VAL 416 HA 0.03 0.13 0.50 -0.75 4.13 4.04 1u7qA20 VAL 416 HB 0.08 0.07 0.15 -0.04 2.12 2.37 1u7qA20 VAL 416 HG13 0.05 0.00 -0.21 -0.04 0.97 0.77 1u7qA20 VAL 416 HG23 0.03 -0.01 -0.20 -0.04 0.95 0.73 1u7qA20 ASP 417 H 0.11 0.62 0.00 -0.55 8.40 8.58 1u7qA20 ASP 417 HA 0.01 -0.00 0.31 -0.75 4.63 4.19 1u7qA20 ASP 417 HB2 0.18 0.03 0.04 -0.04 2.71 2.92 1u7qA20 ASP 417 HB3 0.13 0.06 0.14 -0.04 2.70 2.99 1u7qA20 GLN 418 H 0.05 0.53 -0.46 -0.55 8.47 8.05 1u7qA20 GLN 418 HA 0.02 0.02 0.41 -0.75 4.36 4.06 1u7qA20 GLN 418 HB2 0.03 -0.03 0.07 -0.04 2.15 2.17 1u7qA20 GLN 418 HB3 0.04 0.27 0.18 -0.04 2.02 2.47 1u7qA20 GLN 418 HG2 0.02 0.20 0.11 -0.04 2.40 2.70 1u7qA20 GLN 418 HG3 0.02 -0.07 -0.21 -0.04 2.39 2.09 1u7qA20 GLN 418 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 1u7qA20 GLN 418 HE22 0.01 0.02 0.02 -0.04 7.69 7.71 1u7qA20 LYS 419 H 0.03 0.43 -0.14 -0.55 8.42 8.18 1u7qA20 LYS 419 HA 0.02 -0.01 0.37 -0.75 4.32 3.94 1u7qA20 LYS 419 HB2 0.02 0.06 0.26 -0.04 1.87 2.18 1u7qA20 LYS 419 HB3 0.02 -0.05 0.07 -0.04 1.79 1.78 1u7qA20 LYS 419 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 1u7qA20 LYS 419 HG3 0.02 0.33 0.20 -0.04 1.46 1.96 1u7qA20 LYS 419 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.55 1u7qA20 LYS 419 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 1u7qA20 LYS 419 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 1u7qA20 LYS 419 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 1u7qA20 VAL 420 H 0.02 0.70 -0.37 -0.55 8.24 8.05 1u7qA20 VAL 420 HA 0.01 -0.06 0.33 -0.75 4.13 3.66 1u7qA20 VAL 420 HB -0.00 0.26 0.19 -0.04 2.12 2.54 1u7qA20 VAL 420 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 1u7qA20 VAL 420 HG23 0.00 -0.04 -0.15 -0.04 0.95 0.73 1u7qA20 ASP 421 H 0.01 0.48 -0.20 -0.55 8.40 8.15 1u7qA20 ASP 421 HA 0.00 -0.01 0.46 -0.75 4.63 4.32 1u7qA20 ASP 421 HB2 0.01 0.02 0.18 -0.04 2.71 2.88 1u7qA20 ASP 421 HB3 0.01 0.14 0.21 -0.04 2.70 3.02 1u7qA20 GLN 422 H 0.01 0.55 -0.16 -0.55 8.47 8.33 1u7qA20 GLN 422 HA 0.01 0.01 0.43 -0.75 4.36 4.06 1u7qA20 GLN 422 HB2 0.01 0.16 0.20 -0.04 2.15 2.48 1u7qA20 GLN 422 HB3 0.01 -0.04 0.05 -0.04 2.02 2.01 1u7qA20 GLN 422 HG2 0.01 0.31 -0.02 -0.04 2.40 2.65 1u7qA20 GLN 422 HG3 0.01 -0.06 -0.07 -0.04 2.39 2.23 1u7qA20 GLN 422 HE21 0.01 0.01 -0.08 -0.04 6.97 6.87 1u7qA20 GLN 422 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.60 1u7qA20 VAL 423 H 0.01 0.56 -0.16 -0.55 8.24 8.11 1u7qA20 VAL 423 HA 0.02 -0.00 0.35 -0.75 4.13 3.74 1u7qA20 VAL 423 HB 0.02 0.19 0.14 -0.04 2.12 2.42 1u7qA20 VAL 423 HG13 0.02 0.00 -0.43 -0.04 0.97 0.52 1u7qA20 VAL 423 HG23 0.03 0.04 -0.04 -0.04 0.95 0.93 1u7qA20 ALA 424 H 0.01 0.39 -0.28 -0.55 8.40 7.96 1u7qA20 ALA 424 HA 0.01 0.26 0.54 -0.75 4.34 4.39 1u7qA20 ALA 424 HB3 0.00 0.00 0.15 -0.04 1.41 1.52 1u7qA20 ARG 425 H 0.01 0.42 -0.18 -0.55 8.46 8.15 1u7qA20 ARG 425 HA 0.01 0.02 0.45 -0.75 4.34 4.06 1u7qA20 ARG 425 HB2 0.01 -0.04 0.13 -0.04 1.90 1.96 1u7qA20 ARG 425 HB3 0.01 0.13 0.27 -0.04 1.80 2.17 1u7qA20 ARG 425 HG2 0.01 0.04 -0.23 -0.04 1.67 1.44 1u7qA20 ARG 425 HG3 0.01 -0.03 0.04 -0.04 1.67 1.64 1u7qA20 ARG 425 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 1u7qA20 ARG 425 HD3 0.01 -0.02 0.01 -0.04 3.22 3.17 1u7qA20 GLN 426 H 0.01 0.41 -0.21 -0.55 8.47 8.14 1u7qA20 GLN 426 HA 0.01 0.07 0.55 -0.75 4.36 4.23 1u7qA20 GLN 426 HB2 0.01 0.00 0.01 -0.04 2.15 2.13 1u7qA20 GLN 426 HB3 0.01 -0.05 0.11 -0.04 2.02 2.05 1u7qA20 GLN 426 HG2 0.01 -0.08 -0.01 -0.04 2.40 2.27 1u7qA20 GLN 426 HG3 0.01 0.20 0.05 -0.04 2.39 2.61 1u7qA20 GLN 426 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1u7qA20 GLN 426 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 1u7qA20 GLY 427 H 0.01 0.24 -0.71 -0.55 8.43 7.43 1u7qA20 GLY 427 HA2 0.01 0.04 0.30 -0.51 4.01 3.85 1u7qA20 GLY 427 HA3 0.01 0.06 0.72 -0.51 4.01 4.28 1u7qA20 ALA 428 H 0.01 0.63 0.21 -0.55 8.40 8.70 1u7qA20 ALA 428 HA 0.01 0.11 0.89 -0.75 4.34 4.60 1u7qA20 ALA 428 HB3 0.02 -0.03 -0.01 -0.04 1.41 1.34 1u7qA20 THR 429 H 0.02 0.54 0.23 -0.55 8.28 8.52 1u7qA20 THR 429 HA 0.01 0.23 0.83 -0.75 4.39 4.71 1u7qA20 THR 429 HB 0.01 -0.10 0.16 -0.04 4.32 4.35 1u7qA20 THR 429 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.06 1u7qA20 PRO 430 HA 0.03 0.12 0.40 -0.51 4.44 4.47 1u7qA20 PRO 430 HB2 0.00 -0.07 0.01 -0.04 2.28 2.18 1u7qA20 PRO 430 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1u7qA20 PRO 430 HG2 -0.00 -0.12 0.18 -0.04 2.03 2.04 1u7qA20 PRO 430 HG3 0.00 0.40 0.16 -0.04 2.03 2.56 1u7qA20 PRO 430 HD2 0.01 0.05 0.24 -0.04 3.68 3.94 1u7qA20 PRO 430 HD3 0.01 0.36 -0.03 -0.04 3.65 3.94 1u7qA20 LEU 431 H 0.02 0.80 0.39 -0.55 8.37 9.04 1u7qA20 LEU 431 HA 0.01 0.11 0.67 -0.75 4.35 4.39 1u7qA20 LEU 431 HB2 0.01 -0.03 0.15 -0.04 1.64 1.73 1u7qA20 LEU 431 HB3 0.02 0.00 -0.07 -0.04 1.64 1.55 1u7qA20 LEU 431 HG 0.02 0.19 0.04 -0.04 1.64 1.85 1u7qA20 LEU 431 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.78 1u7qA20 LEU 431 HD23 0.03 -0.03 -0.41 -0.04 0.89 0.44 1u7qA20 VAL 432 H -0.01 0.57 0.26 -0.55 8.24 8.51 1u7qA20 VAL 432 HA 0.00 0.13 0.93 -0.75 4.13 4.45 1u7qA20 VAL 432 HB -0.04 0.00 0.08 -0.04 2.12 2.12 1u7qA20 VAL 432 HG13 0.00 0.00 -0.23 -0.04 0.97 0.70 1u7qA20 VAL 432 HG23 -0.03 -0.03 -0.15 -0.04 0.95 0.70 1u7qA20 VAL 433 H 0.00 0.70 0.43 -0.55 8.24 8.82 1u7qA20 VAL 433 HA -0.04 0.47 1.26 -0.75 4.13 5.05 1u7qA20 VAL 433 HB -0.02 -0.00 0.10 -0.04 2.12 2.16 1u7qA20 VAL 433 HG13 -0.03 -0.01 -0.35 -0.04 0.97 0.54 1u7qA20 VAL 433 HG23 -0.03 -0.02 -0.24 -0.04 0.95 0.61 1u7qA20 VAL 434 H -0.06 0.58 0.39 -0.55 8.24 8.60 1u7qA20 VAL 434 HA 0.03 -0.13 1.21 -0.75 4.13 4.48 1u7qA20 VAL 434 HB 0.09 0.21 -0.22 -0.04 2.12 2.17 1u7qA20 VAL 434 HG13 0.07 -0.04 -0.52 -0.04 0.97 0.45 1u7qA20 VAL 434 HG23 -0.19 -0.06 -0.03 -0.04 0.95 0.63 1u7qA20 GLU 435 H 0.04 0.58 0.18 -0.55 8.60 8.85 1u7qA20 GLU 435 HA 0.01 0.26 0.98 -0.75 4.29 4.79 1u7qA20 GLU 435 HB2 0.00 -0.00 -0.07 -0.04 2.09 1.98 1u7qA20 GLU 435 HB3 0.02 -0.05 -0.02 -0.04 1.99 1.89 1u7qA20 GLU 435 HG2 0.02 0.00 -0.19 -0.04 2.34 2.13 1u7qA20 GLU 435 HG3 0.01 -0.03 -0.00 -0.04 2.34 2.27 1u7qA20 GLY 436 H 0.03 0.55 0.31 -0.55 8.43 8.77 1u7qA20 GLY 436 HA2 0.02 0.05 0.39 -0.51 4.01 3.96 1u7qA20 GLY 436 HA3 0.02 -0.01 0.52 -0.51 4.01 4.03 1u7qA20 SER 437 H 0.01 0.12 0.20 -0.55 8.46 8.25 1u7qA20 SER 437 HA 0.01 0.20 0.73 -0.75 4.49 4.68 1u7qA20 SER 437 HB2 -0.06 -0.03 0.03 -0.04 3.95 3.86 1u7qA20 SER 437 HB3 -0.05 0.09 -0.04 -0.04 3.93 3.89 1u7qA20 ARG 438 H 0.05 0.38 -0.10 -0.55 8.46 8.23 1u7qA20 ARG 438 HA 0.06 0.25 0.96 -0.75 4.34 4.85 1u7qA20 ARG 438 HB2 0.05 0.05 0.14 -0.04 1.90 2.09 1u7qA20 ARG 438 HB3 0.03 -0.05 -0.06 -0.04 1.80 1.68 1u7qA20 ARG 438 HG2 0.04 0.22 0.09 -0.04 1.67 1.98 1u7qA20 ARG 438 HG3 0.04 0.00 -0.46 -0.04 1.67 1.21 1u7qA20 ARG 438 HD2 0.03 0.05 -0.04 -0.04 3.22 3.21 1u7qA20 ARG 438 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.14 1u7qA20 VAL 439 H 0.10 0.26 0.21 -0.55 8.24 8.26 1u7qA20 VAL 439 HA 0.07 0.11 0.75 -0.75 4.13 4.31 1u7qA20 VAL 439 HB 0.12 -0.06 0.20 -0.04 2.12 2.34 1u7qA20 VAL 439 HG13 0.06 -0.04 -0.11 -0.04 0.97 0.84 1u7qA20 VAL 439 HG23 0.19 0.03 -0.14 -0.04 0.95 0.99 1u7qA20 LEU 440 H 0.03 0.60 0.51 -0.55 8.37 8.96 1u7qA20 LEU 440 HA 0.03 0.19 0.65 -0.75 4.35 4.47 1u7qA20 LEU 440 HB2 0.02 -0.05 -0.07 -0.04 1.64 1.50 1u7qA20 LEU 440 HB3 0.02 0.01 -0.06 -0.04 1.64 1.57 1u7qA20 LEU 440 HG 0.01 0.04 -0.21 -0.04 1.64 1.44 1u7qA20 LEU 440 HD13 0.00 0.04 -0.10 -0.04 0.93 0.83 1u7qA20 LEU 440 HD23 -0.00 -0.00 -0.29 -0.04 0.89 0.55 1u7qA20 GLY 441 H 0.03 0.36 0.24 -0.55 8.43 8.51 1u7qA20 GLY 441 HA2 0.04 0.00 0.44 -0.51 4.01 3.99 1u7qA20 GLY 441 HA3 0.05 0.16 0.52 -0.51 4.01 4.23 1u7qA20 VAL 442 H 0.05 0.64 0.30 -0.55 8.24 8.68 1u7qA20 VAL 442 HA 0.03 0.21 1.03 -0.75 4.13 4.65 1u7qA20 VAL 442 HB 0.04 -0.05 0.01 -0.04 2.12 2.08 1u7qA20 VAL 442 HG13 0.03 0.01 -0.41 -0.04 0.97 0.56 1u7qA20 VAL 442 HG23 0.03 -0.02 -0.25 -0.04 0.95 0.66 1u7qA20 ILE 443 H 0.03 1.02 0.36 -0.55 8.25 9.11 1u7qA20 ILE 443 HA 0.18 0.09 0.79 -0.75 4.18 4.48 1u7qA20 ILE 443 HB 0.01 -0.03 0.20 -0.04 1.89 2.02 1u7qA20 ILE 443 HG12 -0.13 0.03 -0.23 -0.04 1.49 1.11 1u7qA20 ILE 443 HG13 -0.02 -0.03 -0.21 -0.04 1.21 0.91 1u7qA20 ILE 443 HG23 0.00 0.02 -0.19 -0.04 0.93 0.72 1u7qA20 ILE 443 HD13 -0.09 -0.01 -0.11 -0.04 0.88 0.63 1u7qA20 ALA 444 H 0.13 0.57 0.36 -0.55 8.40 8.91 1u7qA20 ALA 444 HA 0.04 0.07 0.57 -0.75 4.34 4.27 1u7qA20 ALA 444 HB3 0.05 -0.00 0.06 -0.04 1.41 1.48 1u7qA20 LEU 445 H 0.03 0.52 0.17 -0.55 8.37 8.55 1u7qA20 LEU 445 HA 0.04 -0.04 0.81 -0.75 4.35 4.42 1u7qA20 LEU 445 HB2 0.02 -0.07 0.01 -0.04 1.64 1.55 1u7qA20 LEU 445 HB3 0.02 -0.03 -0.41 -0.04 1.64 1.18 1u7qA20 LEU 445 HG 0.03 0.12 -0.06 -0.04 1.64 1.69 1u7qA20 LEU 445 HD13 0.01 0.03 -0.02 -0.04 0.93 0.90 1u7qA20 LEU 445 HD23 0.02 -0.04 -0.18 -0.04 0.89 0.65 1u7qA20 LYS 446 H 0.03 0.55 0.21 -0.55 8.42 8.65 1u7qA20 LYS 446 HA 0.02 0.20 0.92 -0.75 4.32 4.70 1u7qA20 LYS 446 HB2 0.02 0.03 0.04 -0.04 1.87 1.92 1u7qA20 LYS 446 HB3 0.02 0.10 0.04 -0.04 1.79 1.90 1u7qA20 LYS 446 HG2 0.02 0.06 -0.18 -0.04 1.46 1.32 1u7qA20 LYS 446 HG3 0.03 -0.10 -0.29 -0.04 1.46 1.06 1u7qA20 LYS 446 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.62 1u7qA20 LYS 446 HD3 0.02 0.06 -0.04 -0.04 1.68 1.67 1u7qA20 LYS 446 HE2 0.02 0.03 -0.07 -0.04 2.99 2.93 1u7qA20 LYS 446 HE3 0.03 -0.05 -0.11 -0.04 2.99 2.82 1u7qA20 ASP 447 H 0.01 0.22 0.15 -0.55 8.40 8.23 1u7qA20 ASP 447 HA 0.00 0.05 0.68 -0.75 4.63 4.61 1u7qA20 ASP 447 HB2 0.00 0.09 0.14 -0.04 2.71 2.90 1u7qA20 ASP 447 HB3 0.00 0.01 0.11 -0.04 2.70 2.78 1u7qA20 ILE 448 H 0.00 0.26 0.27 -0.55 8.25 8.23 1u7qA20 ILE 448 HA 0.00 0.19 0.91 -0.75 4.18 4.53 1u7qA20 ILE 448 HB 0.00 0.01 -0.10 -0.04 1.89 1.76 1u7qA20 ILE 448 HG12 0.00 0.04 0.05 -0.04 1.49 1.54 1u7qA20 ILE 448 HG13 0.00 -0.01 -0.06 -0.04 1.21 1.10 1u7qA20 ILE 448 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.77 1u7qA20 ILE 448 HD13 -0.00 0.03 -0.29 -0.04 0.88 0.58 1u7qA20 VAL 449 H 0.00 0.22 0.14 -0.55 8.24 8.05 1u7qA20 VAL 449 HA -0.00 0.15 0.88 -0.75 4.13 4.40 1u7qA20 VAL 449 HB -0.00 -0.02 0.03 -0.04 2.12 2.09 1u7qA20 VAL 449 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.88 1u7qA20 VAL 449 HG23 -0.00 -0.00 -0.33 -0.04 0.95 0.58 1u7qA20 LYS 450 H -0.00 0.16 0.13 -0.55 8.42 8.15 1u7qA20 LYS 450 HA -0.00 0.10 0.69 -0.75 4.32 4.35 1u7qA20 LYS 450 HB2 -0.00 0.02 0.11 -0.04 1.87 1.96 1u7qA20 LYS 450 HB3 -0.00 -0.00 0.03 -0.04 1.79 1.77 1u7qA20 LYS 450 HG2 -0.00 0.03 -0.08 -0.04 1.46 1.37 1u7qA20 LYS 450 HG3 -0.00 -0.02 -0.08 -0.04 1.46 1.31 1u7qA20 LYS 450 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 1u7qA20 LYS 450 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.62 1u7qA20 LYS 450 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 1u7qA20 LYS 450 HE3 -0.00 0.00 -0.07 -0.04 2.99 2.88 1u7qA20 GLY 451 H -0.00 0.11 0.08 -0.55 8.43 8.06 1u7qA20 GLY 451 HA2 -0.00 0.14 0.34 -0.51 4.01 3.98 1u7qA20 GLY 451 HA3 -0.00 0.09 0.13 -0.51 4.01 3.72