============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 23 1.000 15.689 -2.241 12.250 -99.200 -91.000 HIS 33 0.900 4.351 -1.414 19.823 -99.200 -91.000 TRP 34 1.040 -0.455 -0.988 19.193 -99.200 -91.000 TRP6 34 1.020 -0.902 0.774 20.703 -99.200 -91.000 TYR 41 0.840 3.367 -2.939 15.109 -99.200 -91.000 HIS 52 0.900 19.514 9.214 10.456 -99.200 -91.000 HIS 76 0.900 11.172 -8.027 21.396 -99.200 -91.000 PHE 89 1.000 26.295 -6.934 0.389 -99.200 -91.000 TYR 91 0.840 17.728 -9.507 -0.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x7zA1 GLY 309 HA2 -0.00 -0.07 0.17 -0.51 4.01 3.60 2x7zA1 GLY 309 HA3 -0.00 -0.03 0.13 -0.51 4.01 3.60 2x7zA1 SER 310 H -0.00 0.14 0.12 -0.55 8.46 8.18 2x7zA1 SER 310 HA -0.00 0.16 0.75 -0.75 4.49 4.64 2x7zA1 SER 310 HB2 -0.00 0.02 -0.07 -0.04 3.95 3.86 2x7zA1 SER 310 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.91 2x7zA1 LYS 311 H -0.00 0.31 0.13 -0.55 8.42 8.30 2x7zA1 LYS 311 HA -0.00 0.12 0.42 -0.75 4.32 4.11 2x7zA1 LYS 311 HB2 -0.00 0.02 0.12 -0.04 1.87 1.97 2x7zA1 LYS 311 HB3 -0.00 -0.00 -0.24 -0.04 1.79 1.50 2x7zA1 LYS 311 HG2 -0.00 -0.08 -0.14 -0.04 1.46 1.20 2x7zA1 LYS 311 HG3 -0.00 0.19 -0.28 -0.04 1.46 1.33 2x7zA1 LYS 311 HD2 -0.00 -0.00 -0.06 -0.04 1.69 1.58 2x7zA1 LYS 311 HD3 -0.00 -0.02 -0.11 -0.04 1.68 1.50 2x7zA1 LYS 311 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.93 2x7zA1 LYS 311 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.87 2x7zA1 PRO 312 HA 0.00 0.03 0.59 -0.51 4.44 4.55 2x7zA1 PRO 312 HB2 0.01 -0.01 -0.09 -0.04 2.28 2.14 2x7zA1 PRO 312 HB3 0.00 0.08 0.09 -0.04 2.02 2.16 2x7zA1 PRO 312 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 2x7zA1 PRO 312 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 2x7zA1 PRO 312 HD2 -0.00 0.10 0.19 -0.04 3.68 3.93 2x7zA1 PRO 312 HD3 -0.00 0.16 0.13 -0.04 3.65 3.90 2x7zA1 VAL 313 H 0.00 0.10 0.24 -0.55 8.24 8.04 2x7zA1 VAL 313 HA 0.00 0.25 0.92 -0.75 4.13 4.55 2x7zA1 VAL 313 HB 0.00 -0.02 0.10 -0.04 2.12 2.16 2x7zA1 VAL 313 HG13 0.00 0.03 -0.06 -0.04 0.97 0.90 2x7zA1 VAL 313 HG23 0.00 0.00 0.06 -0.04 0.95 0.98 2x7zA1 SER 314 H 0.00 0.18 0.18 -0.55 8.46 8.28 2x7zA1 SER 314 HA 0.01 0.11 0.28 -0.75 4.49 4.13 2x7zA1 SER 314 HB2 0.00 0.02 0.04 -0.04 3.95 3.97 2x7zA1 SER 314 HB3 0.00 0.09 0.11 -0.04 3.93 4.09 2x7zA1 GLU 315 H 0.01 0.11 0.10 -0.55 8.60 8.27 2x7zA1 GLU 315 HA 0.01 0.07 0.20 -0.75 4.29 3.81 2x7zA1 GLU 315 HB2 0.01 -0.08 -0.01 -0.04 2.09 1.97 2x7zA1 GLU 315 HB3 0.01 0.33 0.10 -0.04 1.99 2.39 2x7zA1 GLU 315 HG2 0.03 0.06 -0.12 -0.04 2.34 2.27 2x7zA1 GLU 315 HG3 0.02 -0.05 -0.09 -0.04 2.34 2.18 2x7zA1 LYS 316 H 0.01 0.17 0.17 -0.55 8.42 8.22 2x7zA1 LYS 316 HA 0.00 0.06 0.61 -0.75 4.32 4.24 2x7zA1 LYS 316 HB2 0.00 0.04 0.13 -0.04 1.87 2.00 2x7zA1 LYS 316 HB3 0.01 -0.01 0.10 -0.04 1.79 1.85 2x7zA1 LYS 316 HG2 0.00 -0.00 -0.31 -0.04 1.46 1.12 2x7zA1 LYS 316 HG3 0.00 -0.00 0.05 -0.04 1.46 1.47 2x7zA1 LYS 316 HD2 0.00 -0.00 -0.05 -0.04 1.69 1.60 2x7zA1 LYS 316 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 2x7zA1 LYS 316 HE2 0.01 0.04 -0.02 -0.04 2.99 2.96 2x7zA1 LYS 316 HE3 0.00 -0.03 -0.09 -0.04 2.99 2.84 2x7zA1 ILE 317 H 0.00 0.20 0.20 -0.55 8.25 8.10 2x7zA1 ILE 317 HA -0.00 0.30 1.02 -0.75 4.18 4.74 2x7zA1 ILE 317 HB -0.00 -0.03 0.11 -0.04 1.89 1.92 2x7zA1 ILE 317 HG12 -0.00 -0.01 -0.21 -0.04 1.49 1.23 2x7zA1 ILE 317 HG13 -0.00 0.24 -0.18 -0.04 1.21 1.23 2x7zA1 ILE 317 HG23 -0.00 -0.02 -0.21 -0.04 0.93 0.66 2x7zA1 ILE 317 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.74 2x7zA1 MET 318 H -0.00 0.62 0.33 -0.55 8.47 8.87 2x7zA1 MET 318 HA 0.01 0.13 0.82 -0.75 4.52 4.73 2x7zA1 MET 318 HB2 -0.00 -0.04 0.00 -0.04 2.15 2.07 2x7zA1 MET 318 HB3 0.00 0.04 -0.09 -0.04 2.03 1.95 2x7zA1 MET 318 HG2 -0.00 -0.01 -0.17 -0.04 2.63 2.41 2x7zA1 MET 318 HG3 -0.00 0.03 -0.09 -0.04 2.56 2.46 2x7zA1 MET 318 HE3 0.00 0.01 -0.02 -0.04 2.10 2.05 2x7zA1 GLU 319 H 0.02 0.20 0.17 -0.55 8.60 8.45 2x7zA1 GLU 319 HA 0.04 0.35 1.13 -0.75 4.29 5.07 2x7zA1 GLU 319 HB2 0.05 -0.00 0.00 -0.04 2.09 2.10 2x7zA1 GLU 319 HB3 0.05 -0.02 0.15 -0.04 1.99 2.13 2x7zA1 GLU 319 HG2 0.15 -0.01 -0.42 -0.04 2.34 2.01 2x7zA1 GLU 319 HG3 0.19 0.00 -0.11 -0.04 2.34 2.38 2x7zA1 ILE 320 H 0.04 0.73 0.28 -0.55 8.25 8.75 2x7zA1 ILE 320 HA 0.01 0.16 0.85 -0.75 4.18 4.45 2x7zA1 ILE 320 HB -0.01 -0.05 0.07 -0.04 1.89 1.86 2x7zA1 ILE 320 HG12 -0.01 0.07 -0.19 -0.04 1.49 1.32 2x7zA1 ILE 320 HG13 -0.01 -0.03 -0.36 -0.04 1.21 0.77 2x7zA1 ILE 320 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.68 2x7zA1 ILE 320 HD13 -0.05 -0.01 -0.21 -0.04 0.88 0.57 2x7zA1 LYS 321 H -0.00 0.23 0.18 -0.55 8.42 8.26 2x7zA1 LYS 321 HA -0.08 0.28 1.07 -0.75 4.32 4.84 2x7zA1 LYS 321 HB2 -0.05 0.00 0.13 -0.04 1.87 1.92 2x7zA1 LYS 321 HB3 -0.12 0.01 -0.05 -0.04 1.79 1.59 2x7zA1 LYS 321 HG2 -0.44 0.00 -0.06 -0.04 1.46 0.92 2x7zA1 LYS 321 HG3 0.00 -0.04 -0.22 -0.04 1.46 1.16 2x7zA1 LYS 321 HD2 -0.21 -0.00 -0.06 -0.04 1.69 1.38 2x7zA1 LYS 321 HD3 0.07 -0.01 -0.07 -0.04 1.68 1.63 2x7zA1 LYS 321 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 2x7zA1 LYS 321 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.89 2x7zA1 LEU 322 H -0.02 0.68 0.37 -0.55 8.37 8.85 2x7zA1 LEU 322 HA 0.02 0.17 0.90 -0.75 4.35 4.68 2x7zA1 LEU 322 HB2 0.05 -0.01 -0.03 -0.04 1.64 1.61 2x7zA1 LEU 322 HB3 0.04 0.03 -0.18 -0.04 1.64 1.50 2x7zA1 LEU 322 HG 0.03 -0.03 -0.40 -0.04 1.64 1.20 2x7zA1 LEU 322 HD13 0.10 -0.02 -0.17 -0.04 0.93 0.80 2x7zA1 LEU 322 HD23 0.02 0.06 -0.15 -0.04 0.89 0.77 2x7zA1 ILE 323 H 0.02 0.20 0.15 -0.55 8.25 8.07 2x7zA1 ILE 323 HA -0.05 0.27 0.94 -0.75 4.18 4.58 2x7zA1 ILE 323 HB -0.02 -0.03 0.11 -0.04 1.89 1.92 2x7zA1 ILE 323 HG12 0.10 0.00 -0.05 -0.04 1.49 1.51 2x7zA1 ILE 323 HG13 0.14 -0.07 -0.23 -0.04 1.21 1.01 2x7zA1 ILE 323 HG23 -0.20 0.00 -0.15 -0.04 0.93 0.54 2x7zA1 ILE 323 HD13 0.10 0.00 -0.03 -0.04 0.88 0.91 2x7zA1 LYS 324 H -0.10 0.93 0.31 -0.55 8.42 9.01 2x7zA1 LYS 324 HA -0.01 -0.06 0.43 -0.75 4.32 3.92 2x7zA1 LYS 324 HB2 -0.01 -0.02 -0.00 -0.04 1.87 1.79 2x7zA1 LYS 324 HB3 -0.06 0.07 0.22 -0.04 1.79 1.98 2x7zA1 LYS 324 HG2 -0.04 0.08 -0.12 -0.04 1.46 1.34 2x7zA1 LYS 324 HG3 -0.02 -0.27 -0.04 -0.04 1.46 1.08 2x7zA1 LYS 324 HD2 -0.02 -0.10 -0.04 -0.04 1.69 1.50 2x7zA1 LYS 324 HD3 -0.03 0.40 -0.12 -0.04 1.68 1.89 2x7zA1 LYS 324 HE2 -0.03 -0.02 -0.08 -0.04 2.99 2.81 2x7zA1 LYS 324 HE3 -0.03 -0.15 0.00 -0.04 2.99 2.76 2x7zA1 GLY 325 H -0.02 0.10 0.13 -0.55 8.43 8.10 2x7zA1 GLY 325 HA2 -0.05 0.23 0.78 -0.51 4.01 4.45 2x7zA1 GLY 325 HA3 -0.03 0.04 0.37 -0.51 4.01 3.88 2x7zA1 PRO 326 HA -0.02 0.11 0.35 -0.51 4.44 4.37 2x7zA1 PRO 326 HB2 -0.01 0.02 0.06 -0.04 2.28 2.30 2x7zA1 PRO 326 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 2x7zA1 PRO 326 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 2x7zA1 PRO 326 HG3 -0.02 0.06 0.08 -0.04 2.03 2.10 2x7zA1 PRO 326 HD2 -0.02 0.11 0.21 -0.04 3.68 3.94 2x7zA1 PRO 326 HD3 -0.03 0.15 0.20 -0.04 3.65 3.93 2x7zA1 LYS 327 H -0.01 0.06 -0.29 -0.55 8.42 7.63 2x7zA1 LYS 327 HA -0.01 0.12 0.53 -0.75 4.32 4.21 2x7zA1 LYS 327 HB2 0.01 0.02 -0.00 -0.04 1.87 1.85 2x7zA1 LYS 327 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.74 2x7zA1 LYS 327 HG2 0.00 0.01 -0.03 -0.04 1.46 1.40 2x7zA1 LYS 327 HG3 -0.00 -0.07 -0.02 -0.04 1.46 1.33 2x7zA1 LYS 327 HD2 0.01 0.08 -0.01 -0.04 1.69 1.73 2x7zA1 LYS 327 HD3 0.02 0.00 -0.11 -0.04 1.68 1.55 2x7zA1 LYS 327 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2x7zA1 LYS 327 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2x7zA1 GLY 328 H -0.02 0.51 -0.33 -0.55 8.43 8.04 2x7zA1 GLY 328 HA2 -0.03 0.14 0.31 -0.51 4.01 3.93 2x7zA1 GLY 328 HA3 -0.03 0.09 0.49 -0.51 4.01 4.05 2x7zA1 LEU 329 H -0.04 0.24 0.15 -0.55 8.37 8.17 2x7zA1 LEU 329 HA 0.08 0.02 0.49 -0.75 4.35 4.19 2x7zA1 LEU 329 HB2 -0.16 0.03 0.07 -0.04 1.64 1.54 2x7zA1 LEU 329 HB3 0.21 -0.01 -0.03 -0.04 1.64 1.77 2x7zA1 LEU 329 HG -0.00 0.02 0.04 -0.04 1.64 1.66 2x7zA1 LEU 329 HD13 0.05 0.03 -0.04 -0.04 0.93 0.93 2x7zA1 LEU 329 HD23 0.09 0.00 -0.12 -0.04 0.89 0.83 2x7zA1 GLY 330 H -0.05 0.15 -0.10 -0.55 8.43 7.88 2x7zA1 GLY 330 HA2 -0.00 0.11 0.28 -0.51 4.01 3.88 2x7zA1 GLY 330 HA3 0.06 0.02 0.26 -0.51 4.01 3.83 2x7zA1 PHE 331 H -0.24 0.23 0.01 -0.55 8.34 7.79 2x7zA1 PHE 331 HA 0.01 0.12 0.33 -0.75 4.62 4.32 2x7zA1 PHE 331 HB2 0.02 0.14 0.24 -0.04 3.15 3.51 2x7zA1 PHE 331 HB3 0.02 0.03 0.08 -0.04 3.06 3.15 2x7zA1 PHE 331 HD2 0.01 0.10 -0.31 -0.04 7.28 7.04 2x7zA1 PHE 331 HE2 0.00 0.00 -0.17 -0.04 7.38 7.18 2x7zA1 PHE 331 HZ 0.00 0.02 -0.12 -0.04 7.32 7.19 2x7zA1 SER 332 H 0.20 0.50 0.30 -0.55 8.46 8.91 2x7zA1 SER 332 HA -0.01 0.19 0.87 -0.75 4.49 4.79 2x7zA1 SER 332 HB2 0.07 -0.11 0.04 -0.04 3.95 3.91 2x7zA1 SER 332 HB3 0.05 0.11 0.05 -0.04 3.93 4.10 2x7zA1 ILE 333 H 0.07 0.24 0.20 -0.55 8.25 8.21 2x7zA1 ILE 333 HA 0.13 0.26 1.08 -0.75 4.18 4.90 2x7zA1 ILE 333 HB 0.09 0.09 -0.00 -0.04 1.89 2.03 2x7zA1 ILE 333 HG12 -0.02 -0.03 -0.07 -0.04 1.49 1.33 2x7zA1 ILE 333 HG13 0.05 -0.01 -0.04 -0.04 1.21 1.17 2x7zA1 ILE 333 HG23 0.28 -0.01 -0.29 -0.04 0.93 0.87 2x7zA1 ILE 333 HD13 -0.13 0.01 -0.20 -0.04 0.88 0.52 2x7zA1 ALA 334 H 0.05 0.57 0.35 -0.55 8.40 8.83 2x7zA1 ALA 334 HA 0.14 0.13 0.68 -0.75 4.34 4.53 2x7zA1 ALA 334 HB3 -0.07 0.01 0.04 -0.04 1.41 1.35 2x7zA1 GLY 335 H 0.04 0.17 0.19 -0.55 8.43 8.28 2x7zA1 GLY 335 HA2 0.14 0.18 0.38 -0.51 4.01 4.20 2x7zA1 GLY 335 HA3 0.18 0.27 0.77 -0.51 4.01 4.72 2x7zA1 GLY 336 H 0.12 0.15 -0.18 -0.55 8.43 7.97 2x7zA1 GLY 336 HA2 0.06 0.28 0.31 -0.51 4.01 4.15 2x7zA1 GLY 336 HA3 0.11 0.06 0.60 -0.51 4.01 4.27 2x7zA1 VAL 337 H 0.05 0.62 0.11 -0.55 8.24 8.47 2x7zA1 VAL 337 HA 0.05 0.01 0.56 -0.75 4.13 3.99 2x7zA1 VAL 337 HB 0.03 -0.10 -0.13 -0.04 2.12 1.88 2x7zA1 VAL 337 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 2x7zA1 VAL 337 HG23 0.03 0.05 -0.12 -0.04 0.95 0.87 2x7zA1 GLY 338 H 0.04 0.14 0.19 -0.55 8.43 8.25 2x7zA1 GLY 338 HA2 0.02 0.03 0.34 -0.51 4.01 3.90 2x7zA1 GLY 338 HA3 0.03 0.10 0.49 -0.51 4.01 4.12 2x7zA1 ASN 339 H 0.05 0.48 -0.48 -0.55 8.53 8.04 2x7zA1 ASN 339 HA -0.03 0.13 0.47 -0.75 4.76 4.58 2x7zA1 ASN 339 HB2 -0.05 -0.01 -0.15 -0.04 2.88 2.64 2x7zA1 ASN 339 HB3 0.02 0.13 -0.15 -0.04 2.79 2.74 2x7zA1 ASN 339 HD21 -0.16 -0.01 0.04 -0.04 7.03 6.86 2x7zA1 ASN 339 HD22 -0.10 0.06 0.09 -0.04 7.74 7.75 2x7zA1 GLN 340 H 0.03 -0.02 0.02 -0.55 8.47 7.95 2x7zA1 GLN 340 HA 0.10 0.07 0.37 -0.75 4.36 4.15 2x7zA1 GLN 340 HB2 0.04 -0.06 0.04 -0.04 2.15 2.13 2x7zA1 GLN 340 HB3 0.10 0.22 0.05 -0.04 2.02 2.34 2x7zA1 GLN 340 HG2 0.08 0.09 -0.04 -0.04 2.40 2.49 2x7zA1 GLN 340 HG3 0.05 -0.17 0.10 -0.04 2.39 2.33 2x7zA1 GLN 340 HE21 0.06 -0.00 -0.10 -0.04 6.97 6.88 2x7zA1 GLN 340 HE22 0.07 0.02 -0.25 -0.04 7.69 7.48 2x7zA1 HIS 341 H 0.20 0.16 0.27 -0.55 8.41 8.50 2x7zA1 HIS 341 HA -0.26 0.09 0.45 -0.75 4.63 4.16 2x7zA1 HIS 341 HB2 0.06 0.00 0.01 -0.04 3.26 3.30 2x7zA1 HIS 341 HB3 0.04 -0.00 0.06 -0.04 3.20 3.26 2x7zA1 HIS 341 HD2 -0.93 0.00 -0.11 -0.04 6.97 5.88 2x7zA1 HIS 341 HE1 -0.24 -0.01 -0.02 -0.04 7.75 7.43 2x7zA1 TRP 342 H 0.18 0.17 0.07 -0.55 7.97 7.84 2x7zA1 TRP 342 HA -0.09 0.19 0.55 -0.75 4.62 4.53 2x7zA1 TRP 342 HB2 0.03 -0.08 -0.06 -0.04 3.23 3.07 2x7zA1 TRP 342 HB3 -0.03 0.08 0.01 -0.04 3.23 3.24 2x7zA1 TRP 342 HD1 -0.13 -0.06 -0.13 -0.04 7.22 6.86 2x7zA1 TRP 342 HE1 -0.26 -0.00 -0.06 -0.04 10.20 9.83 2x7zA1 TRP 342 HE3 -0.10 -0.01 0.11 -0.04 7.59 7.56 2x7zA1 TRP 342 HZ2 -0.14 -0.02 -0.01 -0.04 7.44 7.23 2x7zA1 TRP 342 HZ3 -0.09 -0.03 0.04 -0.04 7.13 7.00 2x7zA1 TRP 342 HH2 -0.10 -0.03 0.01 -0.04 7.19 7.03 2x7zA1 PRO 343 HA 0.10 -0.04 0.40 -0.51 4.44 4.38 2x7zA1 PRO 343 HB2 0.09 0.04 0.08 -0.04 2.28 2.45 2x7zA1 PRO 343 HB3 0.07 0.02 0.08 -0.04 2.02 2.15 2x7zA1 PRO 343 HG2 0.11 0.05 0.07 -0.04 2.03 2.22 2x7zA1 PRO 343 HG3 0.09 0.04 0.05 -0.04 2.03 2.17 2x7zA1 PRO 343 HD2 0.33 0.12 0.17 -0.04 3.68 4.26 2x7zA1 PRO 343 HD3 0.25 0.17 0.13 -0.04 3.65 4.16 2x7zA1 GLY 344 H 0.08 0.08 0.18 -0.55 8.43 8.23 2x7zA1 GLY 344 HA2 0.06 -0.03 0.32 -0.51 4.01 3.86 2x7zA1 GLY 344 HA3 0.07 0.10 0.39 -0.51 4.01 4.06 2x7zA1 ASP 345 H 0.15 0.40 -0.13 -0.55 8.40 8.27 2x7zA1 ASP 345 HA 0.15 0.17 0.92 -0.75 4.63 5.12 2x7zA1 ASP 345 HB2 0.26 0.13 -0.20 -0.04 2.71 2.86 2x7zA1 ASP 345 HB3 0.34 -0.07 0.11 -0.04 2.70 3.04 2x7zA1 ASN 346 H 0.10 0.25 0.14 -0.55 8.53 8.47 2x7zA1 ASN 346 HA 0.10 0.15 0.79 -0.75 4.76 5.05 2x7zA1 ASN 346 HB2 0.05 0.11 0.08 -0.04 2.88 3.07 2x7zA1 ASN 346 HB3 0.05 -0.08 0.08 -0.04 2.79 2.80 2x7zA1 ASN 346 HD21 0.04 0.00 -0.07 -0.04 7.03 6.96 2x7zA1 ASN 346 HD22 0.04 0.07 -0.02 -0.04 7.74 7.80 2x7zA1 SER 347 H 0.13 0.00 -0.12 -0.55 8.46 7.92 2x7zA1 SER 347 HA -0.06 0.20 0.43 -0.75 4.49 4.30 2x7zA1 SER 347 HB2 -0.29 -0.04 -0.04 -0.04 3.95 3.54 2x7zA1 SER 347 HB3 -0.46 0.11 -0.02 -0.04 3.93 3.52 2x7zA1 ILE 348 H -0.14 0.27 0.23 -0.55 8.25 8.06 2x7zA1 ILE 348 HA -0.00 0.23 0.86 -0.75 4.18 4.51 2x7zA1 ILE 348 HB -0.06 0.13 0.22 -0.04 1.89 2.13 2x7zA1 ILE 348 HG12 -0.03 0.09 0.08 -0.04 1.49 1.59 2x7zA1 ILE 348 HG13 -0.02 -0.06 0.00 -0.04 1.21 1.09 2x7zA1 ILE 348 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.77 2x7zA1 ILE 348 HD13 0.02 -0.02 -0.35 -0.04 0.88 0.48 2x7zA1 TYR 349 H 0.07 0.65 0.36 -0.55 8.29 8.82 2x7zA1 TYR 349 HA -0.02 0.28 1.15 -0.75 4.56 5.21 2x7zA1 TYR 349 HB2 -0.44 -0.07 -0.00 -0.04 3.06 2.51 2x7zA1 TYR 349 HB3 -0.13 0.07 -0.14 -0.04 2.98 2.74 2x7zA1 TYR 349 HD2 -0.01 0.17 -0.19 -0.04 7.15 7.09 2x7zA1 TYR 349 HE2 0.20 -0.04 -0.09 -0.04 6.85 6.88 2x7zA1 VAL 350 H 0.10 0.75 0.23 -0.55 8.24 8.77 2x7zA1 VAL 350 HA 0.13 0.18 0.73 -0.75 4.13 4.42 2x7zA1 VAL 350 HB -0.00 0.04 0.18 -0.04 2.12 2.30 2x7zA1 VAL 350 HG13 0.00 -0.03 -0.21 -0.04 0.97 0.70 2x7zA1 VAL 350 HG23 -0.16 0.01 -0.11 -0.04 0.95 0.65 2x7zA1 THR 351 H 0.11 0.59 0.24 -0.55 8.28 8.68 2x7zA1 THR 351 HA 0.04 0.22 1.05 -0.75 4.39 4.95 2x7zA1 THR 351 HB 0.03 0.01 -0.01 -0.04 4.32 4.30 2x7zA1 THR 351 HG23 -0.06 0.03 -0.22 -0.04 1.22 0.93 2x7zA1 LYS 352 H 0.11 0.24 0.20 -0.55 8.42 8.42 2x7zA1 LYS 352 HA 0.05 0.19 0.67 -0.75 4.32 4.48 2x7zA1 LYS 352 HB2 0.06 -0.14 -0.06 -0.04 1.87 1.69 2x7zA1 LYS 352 HB3 0.03 0.07 -0.07 -0.04 1.79 1.78 2x7zA1 LYS 352 HG2 0.03 0.15 -0.13 -0.04 1.46 1.47 2x7zA1 LYS 352 HG3 0.04 -0.12 -0.49 -0.04 1.46 0.85 2x7zA1 LYS 352 HD2 0.02 -0.05 -0.10 -0.04 1.69 1.52 2x7zA1 LYS 352 HD3 0.01 0.03 -0.08 -0.04 1.68 1.61 2x7zA1 LYS 352 HE2 0.01 0.04 -0.06 -0.04 2.99 2.94 2x7zA1 LYS 352 HE3 0.02 -0.02 -0.10 -0.04 2.99 2.85 2x7zA1 ILE 353 H 0.04 0.29 0.09 -0.55 8.25 8.13 2x7zA1 ILE 353 HA 0.14 0.20 0.93 -0.75 4.18 4.70 2x7zA1 ILE 353 HB 0.05 -0.02 0.06 -0.04 1.89 1.95 2x7zA1 ILE 353 HG12 0.05 -0.14 -0.31 -0.04 1.49 1.04 2x7zA1 ILE 353 HG13 0.05 0.13 -0.17 -0.04 1.21 1.18 2x7zA1 ILE 353 HG23 0.13 0.03 -0.20 -0.04 0.93 0.85 2x7zA1 ILE 353 HD13 0.01 0.01 -0.32 -0.04 0.88 0.54 2x7zA1 ILE 354 H 0.08 0.73 0.15 -0.55 8.25 8.66 2x7zA1 ILE 354 HA -0.03 0.09 0.61 -0.75 4.18 4.09 2x7zA1 ILE 354 HB 0.03 -0.06 0.06 -0.04 1.89 1.88 2x7zA1 ILE 354 HG12 -0.00 0.05 -0.09 -0.04 1.49 1.40 2x7zA1 ILE 354 HG13 0.00 0.01 -0.22 -0.04 1.21 0.97 2x7zA1 ILE 354 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.79 2x7zA1 ILE 354 HD13 0.03 -0.01 -0.37 -0.04 0.88 0.48 2x7zA1 GLU 355 H -0.13 0.14 0.18 -0.55 8.60 8.25 2x7zA1 GLU 355 HA -0.80 0.03 0.40 -0.75 4.29 3.17 2x7zA1 GLU 355 HB2 -0.22 0.04 0.14 -0.04 2.09 2.00 2x7zA1 GLU 355 HB3 -0.09 -0.01 0.14 -0.04 1.99 1.98 2x7zA1 GLU 355 HG2 -0.00 0.04 -0.19 -0.04 2.34 2.14 2x7zA1 GLU 355 HG3 -0.09 0.02 0.01 -0.04 2.34 2.24 2x7zA1 GLY 356 H 0.57 0.14 0.16 -0.55 8.43 8.75 2x7zA1 GLY 356 HA2 0.15 0.01 0.34 -0.51 4.01 4.00 2x7zA1 GLY 356 HA3 0.07 0.13 0.56 -0.51 4.01 4.26 2x7zA1 GLY 357 H 0.09 0.34 -0.42 -0.55 8.43 7.90 2x7zA1 GLY 357 HA2 0.05 0.11 0.35 -0.51 4.01 4.01 2x7zA1 GLY 357 HA3 0.07 0.03 0.16 -0.51 4.01 3.76 2x7zA1 ALA 358 H 0.05 0.52 0.15 -0.55 8.40 8.58 2x7zA1 ALA 358 HA 0.03 0.07 0.40 -0.75 4.34 4.08 2x7zA1 ALA 358 HB3 0.04 -0.03 0.10 -0.04 1.41 1.48 2x7zA1 ALA 359 H 0.14 0.58 -0.04 -0.55 8.40 8.53 2x7zA1 ALA 359 HA 0.05 0.00 0.41 -0.75 4.34 4.05 2x7zA1 ALA 359 HB3 0.15 0.01 -0.02 -0.04 1.41 1.51 2x7zA1 HIS 360 H 0.18 0.17 -0.25 -0.55 8.41 7.97 2x7zA1 HIS 360 HA 0.02 0.09 0.37 -0.75 4.63 4.35 2x7zA1 HIS 360 HB2 0.04 0.03 -0.12 -0.04 3.26 3.17 2x7zA1 HIS 360 HB3 0.03 0.04 0.12 -0.04 3.20 3.34 2x7zA1 HIS 360 HD2 0.02 0.04 -0.03 -0.04 6.97 6.95 2x7zA1 HIS 360 HE1 0.01 0.03 -0.02 -0.04 7.75 7.73 2x7zA1 LYS 361 H 0.04 0.56 -0.15 -0.55 8.42 8.32 2x7zA1 LYS 361 HA -0.21 0.00 0.30 -0.75 4.32 3.65 2x7zA1 LYS 361 HB2 -0.00 0.05 0.08 -0.04 1.87 1.96 2x7zA1 LYS 361 HB3 -0.03 -0.03 -0.01 -0.04 1.79 1.68 2x7zA1 LYS 361 HG2 -0.03 -0.08 -0.00 -0.04 1.46 1.31 2x7zA1 LYS 361 HG3 0.05 0.12 -0.16 -0.04 1.46 1.43 2x7zA1 LYS 361 HD2 0.02 0.04 -0.06 -0.04 1.69 1.64 2x7zA1 LYS 361 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 2x7zA1 LYS 361 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 2x7zA1 LYS 361 HE3 0.04 0.08 0.06 -0.04 2.99 3.12 2x7zA1 ASP 362 H -0.02 0.42 -0.29 -0.55 8.40 7.96 2x7zA1 ASP 362 HA -0.03 0.04 0.46 -0.75 4.63 4.35 2x7zA1 ASP 362 HB2 -0.00 -0.02 0.13 -0.04 2.71 2.78 2x7zA1 ASP 362 HB3 -0.00 0.07 0.17 -0.04 2.70 2.91 2x7zA1 GLY 363 H -0.04 0.41 -0.23 -0.55 8.43 8.03 2x7zA1 GLY 363 HA2 -0.04 0.06 0.30 -0.51 4.01 3.82 2x7zA1 GLY 363 HA3 -0.04 0.08 0.32 -0.51 4.01 3.85 2x7zA1 LYS 364 H -0.02 0.01 -0.31 -0.55 8.42 7.54 2x7zA1 LYS 364 HA -0.01 0.20 0.51 -0.75 4.32 4.27 2x7zA1 LYS 364 HB2 -0.02 -0.07 0.01 -0.04 1.87 1.75 2x7zA1 LYS 364 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 2x7zA1 LYS 364 HG2 -0.01 0.17 -0.10 -0.04 1.46 1.48 2x7zA1 LYS 364 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.35 2x7zA1 LYS 364 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.55 2x7zA1 LYS 364 HD3 -0.01 0.10 -0.29 -0.04 1.68 1.44 2x7zA1 LYS 364 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.92 2x7zA1 LYS 364 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.87 2x7zA1 LEU 365 H -0.04 0.03 -0.05 -0.55 8.37 7.78 2x7zA1 LEU 365 HA -0.07 0.04 0.28 -0.75 4.35 3.84 2x7zA1 LEU 365 HB2 -0.14 -0.04 0.01 -0.04 1.64 1.43 2x7zA1 LEU 365 HB3 -0.11 -0.01 -0.07 -0.04 1.64 1.41 2x7zA1 LEU 365 HG -0.22 0.06 -0.18 -0.04 1.64 1.26 2x7zA1 LEU 365 HD13 -0.24 -0.00 -0.10 -0.04 0.93 0.55 2x7zA1 LEU 365 HD23 -0.86 -0.01 -0.13 -0.04 0.89 -0.15 2x7zA1 GLN 366 H -0.04 0.14 0.14 -0.55 8.47 8.16 2x7zA1 GLN 366 HA 0.01 0.15 0.79 -0.75 4.36 4.55 2x7zA1 GLN 366 HB2 0.01 -0.06 0.01 -0.04 2.15 2.06 2x7zA1 GLN 366 HB3 0.02 0.06 0.01 -0.04 2.02 2.07 2x7zA1 GLN 366 HG2 -0.00 0.20 -0.38 -0.04 2.40 2.18 2x7zA1 GLN 366 HG3 0.01 -0.04 -0.06 -0.04 2.39 2.26 2x7zA1 GLN 366 HE21 0.03 -0.03 0.00 -0.04 6.97 6.93 2x7zA1 GLN 366 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 2x7zA1 ILE 367 H 0.03 0.14 0.05 -0.55 8.25 7.91 2x7zA1 ILE 367 HA 0.04 0.03 0.25 -0.75 4.18 3.75 2x7zA1 ILE 367 HB 0.04 -0.01 0.08 -0.04 1.89 1.96 2x7zA1 ILE 367 HG12 0.05 0.04 -0.47 -0.04 1.49 1.06 2x7zA1 ILE 367 HG13 0.04 -0.07 -0.17 -0.04 1.21 0.96 2x7zA1 ILE 367 HG23 0.05 0.02 -0.12 -0.04 0.93 0.84 2x7zA1 ILE 367 HD13 0.03 -0.01 0.01 -0.04 0.88 0.87 2x7zA1 GLY 368 H 0.08 0.81 0.33 -0.55 8.43 9.11 2x7zA1 GLY 368 HA2 0.13 -0.01 0.34 -0.51 4.01 3.96 2x7zA1 GLY 368 HA3 0.10 0.10 0.60 -0.51 4.01 4.30 2x7zA1 ASP 369 H 0.06 0.42 -0.26 -0.55 8.40 8.07 2x7zA1 ASP 369 HA 0.07 0.11 0.49 -0.75 4.63 4.55 2x7zA1 ASP 369 HB2 -0.03 0.03 0.14 -0.04 2.71 2.82 2x7zA1 ASP 369 HB3 -0.03 -0.01 -0.05 -0.04 2.70 2.58 2x7zA1 LYS 370 H 0.01 0.52 0.33 -0.55 8.42 8.74 2x7zA1 LYS 370 HA -0.27 0.27 0.93 -0.75 4.32 4.50 2x7zA1 LYS 370 HB2 -0.13 0.04 0.07 -0.04 1.87 1.80 2x7zA1 LYS 370 HB3 -0.06 -0.05 0.24 -0.04 1.79 1.89 2x7zA1 LYS 370 HG2 -0.15 -0.05 -0.22 -0.04 1.46 0.99 2x7zA1 LYS 370 HG3 -0.45 0.06 -0.00 -0.04 1.46 1.03 2x7zA1 LYS 370 HD2 -0.05 -0.04 -0.02 -0.04 1.69 1.53 2x7zA1 LYS 370 HD3 -0.10 -0.02 -0.02 -0.04 1.68 1.50 2x7zA1 LYS 370 HE2 -0.08 -0.02 -0.04 -0.04 2.99 2.80 2x7zA1 LYS 370 HE3 0.05 0.05 -0.03 -0.04 2.99 3.02 2x7zA1 LEU 371 H -0.14 0.69 0.24 -0.55 8.37 8.62 2x7zA1 LEU 371 HA -0.05 0.13 0.84 -0.75 4.35 4.52 2x7zA1 LEU 371 HB2 -0.02 -0.03 -0.09 -0.04 1.64 1.46 2x7zA1 LEU 371 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 2x7zA1 LEU 371 HG 0.02 -0.04 -0.29 -0.04 1.64 1.29 2x7zA1 LEU 371 HD13 -0.00 0.04 -0.02 -0.04 0.93 0.91 2x7zA1 LEU 371 HD23 0.17 -0.01 -0.15 -0.04 0.89 0.86 2x7zA1 LEU 372 H -0.03 0.68 0.38 -0.55 8.37 8.85 2x7zA1 LEU 372 HA -0.04 0.14 0.62 -0.75 4.35 4.32 2x7zA1 LEU 372 HB2 -0.02 0.04 -0.11 -0.04 1.64 1.51 2x7zA1 LEU 372 HB3 -0.02 -0.07 -0.04 -0.04 1.64 1.48 2x7zA1 LEU 372 HG -0.04 0.02 -0.13 -0.04 1.64 1.45 2x7zA1 LEU 372 HD13 -0.02 -0.00 -0.17 -0.04 0.93 0.70 2x7zA1 LEU 372 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.67 2x7zA1 ALA 373 H 0.00 0.34 0.20 -0.55 8.40 8.40 2x7zA1 ALA 373 HA 0.01 0.21 0.58 -0.75 4.34 4.38 2x7zA1 ALA 373 HB3 -0.00 0.02 -0.16 -0.04 1.41 1.23 2x7zA1 VAL 374 H 0.03 0.58 0.15 -0.55 8.24 8.45 2x7zA1 VAL 374 HA 0.08 0.23 0.77 -0.75 4.13 4.46 2x7zA1 VAL 374 HB 0.09 -0.01 0.01 -0.04 2.12 2.16 2x7zA1 VAL 374 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 2x7zA1 VAL 374 HG23 0.07 0.00 -0.16 -0.04 0.95 0.82 2x7zA1 ASN 375 H 0.14 0.82 0.26 -0.55 8.53 9.21 2x7zA1 ASN 375 HA 0.15 -0.02 0.38 -0.75 4.76 4.51 2x7zA1 ASN 375 HB2 0.07 0.17 -0.02 -0.04 2.88 3.06 2x7zA1 ASN 375 HB3 0.09 -0.06 0.25 -0.04 2.79 3.03 2x7zA1 ASN 375 HD21 0.10 0.06 0.13 -0.04 7.03 7.28 2x7zA1 ASN 375 HD22 0.08 0.08 0.05 -0.04 7.74 7.91 2x7zA1 ASN 376 H 0.02 0.14 0.20 -0.55 8.53 8.34 2x7zA1 ASN 376 HA -0.04 0.16 0.52 -0.75 4.76 4.64 2x7zA1 ASN 376 HB2 -0.00 0.01 0.14 -0.04 2.88 2.98 2x7zA1 ASN 376 HB3 -0.02 -0.00 0.19 -0.04 2.79 2.92 2x7zA1 ASN 376 HD21 -0.04 0.00 -0.01 -0.04 7.03 6.94 2x7zA1 ASN 376 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 2x7zA1 VAL 377 H 0.01 0.61 -0.52 -0.55 8.24 7.80 2x7zA1 VAL 377 HA -0.00 0.07 0.61 -0.75 4.13 4.06 2x7zA1 VAL 377 HB 0.01 0.07 0.16 -0.04 2.12 2.32 2x7zA1 VAL 377 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 2x7zA1 VAL 377 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.86 2x7zA1 ALA 378 H -0.01 0.16 0.20 -0.55 8.40 8.21 2x7zA1 ALA 378 HA -0.01 0.16 0.59 -0.75 4.34 4.32 2x7zA1 ALA 378 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.48 2x7zA1 LEU 379 H -0.01 0.82 0.24 -0.55 8.37 8.88 2x7zA1 LEU 379 HA -0.01 0.11 0.69 -0.75 4.35 4.38 2x7zA1 LEU 379 HB2 -0.01 0.07 -0.25 -0.04 1.64 1.41 2x7zA1 LEU 379 HB3 -0.02 -0.04 0.09 -0.04 1.64 1.64 2x7zA1 LEU 379 HG 0.00 0.05 -0.38 -0.04 1.64 1.28 2x7zA1 LEU 379 HD13 0.01 -0.01 -0.22 -0.04 0.93 0.66 2x7zA1 LEU 379 HD23 -0.01 0.03 -0.19 -0.04 0.89 0.68 2x7zA1 GLU 380 H -0.01 0.07 -0.09 -0.55 8.60 8.03 2x7zA1 GLU 380 HA -0.02 0.16 0.50 -0.75 4.29 4.18 2x7zA1 GLU 380 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.14 2x7zA1 GLU 380 HB3 -0.01 0.02 0.01 -0.04 1.99 1.98 2x7zA1 GLU 380 HG2 -0.02 0.01 0.06 -0.04 2.34 2.35 2x7zA1 GLU 380 HG3 -0.02 0.05 0.06 -0.04 2.34 2.40 2x7zA1 GLU 381 H -0.00 0.09 -0.22 -0.55 8.60 7.92 2x7zA1 GLU 381 HA 0.01 0.18 0.68 -0.75 4.29 4.41 2x7zA1 GLU 381 HB2 0.01 0.01 -0.20 -0.04 2.09 1.87 2x7zA1 GLU 381 HB3 0.01 -0.01 0.17 -0.04 1.99 2.12 2x7zA1 GLU 381 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.27 2x7zA1 GLU 381 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 2x7zA1 VAL 382 H 0.01 0.37 -0.03 -0.55 8.24 8.05 2x7zA1 VAL 382 HA 0.01 0.18 0.89 -0.75 4.13 4.46 2x7zA1 VAL 382 HB -0.00 -0.06 0.05 -0.04 2.12 2.07 2x7zA1 VAL 382 HG13 -0.00 0.01 -0.25 -0.04 0.97 0.68 2x7zA1 VAL 382 HG23 -0.01 0.08 -0.17 -0.04 0.95 0.81 2x7zA1 THR 383 H 0.01 0.12 0.16 -0.55 8.28 8.02 2x7zA1 THR 383 HA 0.04 0.22 0.60 -0.75 4.39 4.51 2x7zA1 THR 383 HB 0.04 0.09 0.18 -0.04 4.32 4.59 2x7zA1 THR 383 HG23 0.02 0.03 0.06 -0.04 1.22 1.29 2x7zA1 HIS 384 H 0.13 0.36 0.09 -0.55 8.41 8.45 2x7zA1 HIS 384 HA 0.01 0.21 0.51 -0.75 4.63 4.61 2x7zA1 HIS 384 HB2 0.01 0.15 0.05 -0.04 3.26 3.44 2x7zA1 HIS 384 HB3 0.01 -0.07 0.06 -0.04 3.20 3.15 2x7zA1 HIS 384 HD2 -0.00 -0.04 -0.13 -0.04 6.97 6.75 2x7zA1 HIS 384 HE1 0.01 0.13 -0.26 -0.04 7.75 7.58 2x7zA1 GLU 385 H 0.07 0.11 -0.13 -0.55 8.60 8.09 2x7zA1 GLU 385 HA -0.01 0.10 0.26 -0.75 4.29 3.88 2x7zA1 GLU 385 HB2 0.05 0.04 0.08 -0.04 2.09 2.22 2x7zA1 GLU 385 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 2x7zA1 GLU 385 HG2 -0.00 -0.01 -0.07 -0.04 2.34 2.22 2x7zA1 GLU 385 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 2x7zA1 GLU 386 H -0.01 0.02 -0.34 -0.55 8.60 7.72 2x7zA1 GLU 386 HA -0.02 0.08 0.43 -0.75 4.29 4.02 2x7zA1 GLU 386 HB2 -0.01 0.07 0.08 -0.04 2.09 2.19 2x7zA1 GLU 386 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.01 2x7zA1 GLU 386 HG2 -0.00 0.07 0.03 -0.04 2.34 2.40 2x7zA1 GLU 386 HG3 0.00 -0.08 0.04 -0.04 2.34 2.25 2x7zA1 ALA 387 H -0.08 0.42 -0.24 -0.55 8.40 7.95 2x7zA1 ALA 387 HA -0.05 0.04 0.43 -0.75 4.34 4.01 2x7zA1 ALA 387 HB3 -0.12 0.04 0.01 -0.04 1.41 1.30 2x7zA1 VAL 388 H -0.21 0.55 -0.10 -0.55 8.24 7.93 2x7zA1 VAL 388 HA -0.13 0.01 0.42 -0.75 4.13 3.68 2x7zA1 VAL 388 HB -0.10 0.06 0.12 -0.04 2.12 2.16 2x7zA1 VAL 388 HG13 -0.05 -0.01 -0.06 -0.04 0.97 0.81 2x7zA1 VAL 388 HG23 -0.29 0.04 0.00 -0.04 0.95 0.66 2x7zA1 THR 389 H -0.06 0.58 -0.15 -0.55 8.28 8.11 2x7zA1 THR 389 HA -0.03 -0.00 0.37 -0.75 4.39 3.97 2x7zA1 THR 389 HB -0.02 0.10 0.10 -0.04 4.32 4.46 2x7zA1 THR 389 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.06 2x7zA1 ALA 390 H -0.03 0.47 -0.24 -0.55 8.40 8.05 2x7zA1 ALA 390 HA -0.01 0.02 0.42 -0.75 4.34 4.01 2x7zA1 ALA 390 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2x7zA1 LEU 391 H -0.04 0.56 -0.15 -0.55 8.37 8.19 2x7zA1 LEU 391 HA -0.01 -0.01 0.40 -0.75 4.35 3.98 2x7zA1 LEU 391 HB2 -0.10 0.11 0.15 -0.04 1.64 1.76 2x7zA1 LEU 391 HB3 -0.15 -0.08 -0.01 -0.04 1.64 1.36 2x7zA1 LEU 391 HG -0.00 0.07 -0.02 -0.04 1.64 1.64 2x7zA1 LEU 391 HD13 -0.10 -0.02 -0.12 -0.04 0.93 0.64 2x7zA1 LEU 391 HD23 0.08 -0.02 -0.07 -0.04 0.89 0.84 2x7zA1 LYS 392 H -0.05 0.56 -0.07 -0.55 8.42 8.30 2x7zA1 LYS 392 HA -0.05 -0.01 0.40 -0.75 4.32 3.90 2x7zA1 LYS 392 HB2 -0.03 0.06 0.14 -0.04 1.87 1.99 2x7zA1 LYS 392 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.70 2x7zA1 LYS 392 HG2 -0.05 -0.05 0.04 -0.04 1.46 1.36 2x7zA1 LYS 392 HG3 -0.06 0.10 0.05 -0.04 1.46 1.51 2x7zA1 LYS 392 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 2x7zA1 LYS 392 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.60 2x7zA1 LYS 392 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 2x7zA1 LYS 392 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.89 2x7zA1 ASN 393 H -0.02 0.50 -0.30 -0.55 8.53 8.17 2x7zA1 ASN 393 HA -0.01 0.03 0.45 -0.75 4.76 4.48 2x7zA1 ASN 393 HB2 -0.00 0.13 0.14 -0.04 2.88 3.11 2x7zA1 ASN 393 HB3 0.00 -0.11 0.21 -0.04 2.79 2.85 2x7zA1 ASN 393 HD21 -0.00 -0.08 -0.02 -0.04 7.03 6.89 2x7zA1 ASN 393 HD22 -0.00 -0.04 -0.01 -0.04 7.74 7.65 2x7zA1 THR 394 H -0.01 0.33 -0.68 -0.55 8.28 7.38 2x7zA1 THR 394 HA 0.03 0.02 0.82 -0.75 4.39 4.51 2x7zA1 THR 394 HB 0.03 0.03 -0.03 -0.04 4.32 4.30 2x7zA1 THR 394 HG23 0.04 -0.01 -0.02 -0.04 1.22 1.19 2x7zA1 SER 395 H 0.04 0.07 0.12 -0.55 8.46 8.14 2x7zA1 SER 395 HA -0.00 0.15 0.62 -0.75 4.49 4.49 2x7zA1 SER 395 HB2 0.06 0.06 0.18 -0.04 3.95 4.20 2x7zA1 SER 395 HB3 0.06 -0.14 0.14 -0.04 3.93 3.95 2x7zA1 ASP 396 H -0.06 0.09 0.15 -0.55 8.40 8.03 2x7zA1 ASP 396 HA -0.15 0.16 0.48 -0.75 4.63 4.36 2x7zA1 ASP 396 HB2 -0.37 -0.07 0.20 -0.04 2.71 2.44 2x7zA1 ASP 396 HB3 -0.60 0.02 0.08 -0.04 2.70 2.15 2x7zA1 PHE 397 H 0.07 0.04 -0.01 -0.55 8.34 7.88 2x7zA1 PHE 397 HA -0.06 0.28 0.81 -0.75 4.62 4.90 2x7zA1 PHE 397 HB2 -0.03 -0.05 0.13 -0.04 3.15 3.15 2x7zA1 PHE 397 HB3 -0.13 0.03 -0.02 -0.04 3.06 2.90 2x7zA1 PHE 397 HD2 -0.04 0.03 -0.01 -0.04 7.28 7.21 2x7zA1 PHE 397 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.30 2x7zA1 PHE 397 HZ -0.02 0.01 -0.02 -0.04 7.32 7.25 2x7zA1 VAL 398 H 0.05 0.66 0.34 -0.55 8.24 8.74 2x7zA1 VAL 398 HA 0.09 0.09 0.86 -0.75 4.13 4.42 2x7zA1 VAL 398 HB 0.06 -0.05 0.03 -0.04 2.12 2.12 2x7zA1 VAL 398 HG13 0.11 -0.01 -0.20 -0.04 0.97 0.82 2x7zA1 VAL 398 HG23 0.04 0.01 -0.31 -0.04 0.95 0.66 2x7zA1 TYR 399 H 0.24 0.14 0.17 -0.55 8.29 8.29 2x7zA1 TYR 399 HA 0.03 0.23 0.87 -0.75 4.56 4.94 2x7zA1 TYR 399 HB2 0.02 -0.13 0.19 -0.04 3.06 3.11 2x7zA1 TYR 399 HB3 0.01 0.08 -0.09 -0.04 2.98 2.94 2x7zA1 TYR 399 HD2 0.01 -0.01 -0.04 -0.04 7.15 7.07 2x7zA1 TYR 399 HE2 -0.02 0.01 -0.06 -0.04 6.85 6.74 2x7zA1 LEU 400 H 0.09 0.81 0.32 -0.55 8.37 9.04 2x7zA1 LEU 400 HA 0.08 0.28 1.02 -0.75 4.35 4.98 2x7zA1 LEU 400 HB2 0.01 -0.05 0.12 -0.04 1.64 1.68 2x7zA1 LEU 400 HB3 0.00 0.03 -0.02 -0.04 1.64 1.61 2x7zA1 LEU 400 HG 0.09 0.01 -0.17 -0.04 1.64 1.53 2x7zA1 LEU 400 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 2x7zA1 LEU 400 HD23 0.18 0.02 -0.05 -0.04 0.89 0.99 2x7zA1 LYS 401 H 0.03 0.59 0.27 -0.55 8.42 8.75 2x7zA1 LYS 401 HA 0.02 0.30 0.97 -0.75 4.32 4.85 2x7zA1 LYS 401 HB2 0.01 0.02 -0.08 -0.04 1.87 1.78 2x7zA1 LYS 401 HB3 0.00 -0.15 0.09 -0.04 1.79 1.69 2x7zA1 LYS 401 HG2 -0.01 -0.05 -0.16 -0.04 1.46 1.20 2x7zA1 LYS 401 HG3 0.00 0.09 -0.07 -0.04 1.46 1.44 2x7zA1 LYS 401 HD2 -0.01 0.01 -0.12 -0.04 1.69 1.53 2x7zA1 LYS 401 HD3 -0.01 0.01 -0.14 -0.04 1.68 1.50 2x7zA1 LYS 401 HE2 -0.02 0.01 -0.10 -0.04 2.99 2.84 2x7zA1 LYS 401 HE3 -0.02 -0.01 -0.15 -0.04 2.99 2.77 2x7zA1 VAL 402 H -0.01 0.68 0.34 -0.55 8.24 8.70 2x7zA1 VAL 402 HA -0.03 0.26 1.12 -0.75 4.13 4.73 2x7zA1 VAL 402 HB -0.02 -0.03 0.03 -0.04 2.12 2.06 2x7zA1 VAL 402 HG13 -0.04 0.01 -0.20 -0.04 0.97 0.70 2x7zA1 VAL 402 HG23 -0.07 -0.02 -0.34 -0.04 0.95 0.48 2x7zA1 ALA 403 H -0.03 0.53 0.33 -0.55 8.40 8.69 2x7zA1 ALA 403 HA -0.00 0.27 1.04 -0.75 4.34 4.89 2x7zA1 ALA 403 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.39 2x7zA1 LYS 404 H 0.01 0.59 0.25 -0.55 8.42 8.71 2x7zA1 LYS 404 HA 0.02 0.11 0.73 -0.75 4.32 4.43 2x7zA1 LYS 404 HB2 0.01 -0.04 0.06 -0.04 1.87 1.86 2x7zA1 LYS 404 HB3 0.02 0.08 0.03 -0.04 1.79 1.88 2x7zA1 LYS 404 HG2 0.00 -0.01 -0.10 -0.04 1.46 1.31 2x7zA1 LYS 404 HG3 0.00 -0.01 -0.06 -0.04 1.46 1.35 2x7zA1 LYS 404 HD2 0.00 -0.03 -0.16 -0.04 1.69 1.46 2x7zA1 LYS 404 HD3 -0.00 -0.02 -0.10 -0.04 1.68 1.51 2x7zA1 LYS 404 HE2 0.01 0.00 -0.02 -0.04 2.99 2.93 2x7zA1 LYS 404 HE3 0.01 0.04 0.02 -0.04 2.99 3.02 2x7zA1 PRO 405 HA 0.05 0.01 0.45 -0.51 4.44 4.44 2x7zA1 PRO 405 HB2 0.03 0.03 0.01 -0.04 2.28 2.30 2x7zA1 PRO 405 HB3 0.04 -0.01 0.08 -0.04 2.02 2.09 2x7zA1 PRO 405 HG2 0.05 0.06 0.03 -0.04 2.03 2.13 2x7zA1 PRO 405 HG3 0.08 0.11 0.04 -0.04 2.03 2.21 2x7zA1 PRO 405 HD2 0.03 0.10 0.18 -0.04 3.68 3.95 2x7zA1 PRO 405 HD3 0.05 0.17 0.21 -0.04 3.65 4.05 2x7zA1 THR 406 H 0.02 0.10 0.14 -0.55 8.28 7.99 2x7zA1 THR 406 HA 0.01 0.21 0.63 -0.75 4.39 4.49 2x7zA1 THR 406 HB 0.01 0.01 0.15 -0.04 4.32 4.44 2x7zA1 THR 406 HG23 0.01 0.00 -0.07 -0.04 1.22 1.13 2x7zA1 SER 407 H 0.01 -0.01 -0.40 -0.55 8.46 7.51 2x7zA1 SER 407 HA 0.00 0.16 0.28 -0.75 4.49 4.18 2x7zA1 SER 407 HB2 0.00 0.04 0.03 -0.04 3.95 3.98 2x7zA1 SER 407 HB3 -0.00 0.01 -0.00 -0.04 3.93 3.89