============================================================================= 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 15 1.000 20.742 -9.411 -17.661 -99.200 -91.000 PHE 32 1.000 23.204 -5.230 -7.400 -99.200 -91.000 PHE 35 1.000 25.982 0.150 -4.001 -99.200 -91.000 TYR 47 0.840 19.885 -14.749 -17.135 -99.200 -91.000 PHE 49 1.000 16.162 -9.538 -15.604 -99.200 -91.000 HIS 51 0.900 12.033 -5.860 -10.472 -99.200 -91.000 PHE 52 1.000 18.949 -0.887 -6.743 -99.200 -91.000 PHE 79 1.000 20.837 2.105 -15.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dguA4 GLY 327 HA2 -0.00 -0.05 0.17 -0.51 4.01 3.62 2dguA4 GLY 327 HA3 -0.00 -0.04 0.21 -0.51 4.01 3.67 2dguA4 SER 328 H -0.00 0.24 0.13 -0.55 8.46 8.28 2dguA4 SER 328 HA -0.00 0.06 0.55 -0.75 4.49 4.34 2dguA4 SER 328 HB2 -0.00 0.15 -0.10 -0.04 3.95 3.96 2dguA4 SER 328 HB3 -0.00 -0.03 -0.08 -0.04 3.93 3.78 2dguA4 SER 329 H -0.00 0.29 0.20 -0.55 8.46 8.41 2dguA4 SER 329 HA -0.00 0.10 0.55 -0.75 4.49 4.38 2dguA4 SER 329 HB2 -0.00 0.12 -0.18 -0.04 3.95 3.84 2dguA4 SER 329 HB3 -0.00 -0.01 -0.07 -0.04 3.93 3.81 2dguA4 GLY 330 H -0.00 0.11 0.08 -0.55 8.43 8.07 2dguA4 GLY 330 HA2 -0.00 -0.02 0.42 -0.51 4.01 3.90 2dguA4 GLY 330 HA3 -0.00 0.19 0.81 -0.51 4.01 4.50 2dguA4 SER 331 H 0.00 0.23 0.19 -0.55 8.46 8.34 2dguA4 SER 331 HA 0.00 0.12 0.67 -0.75 4.49 4.53 2dguA4 SER 331 HB2 0.00 -0.00 -0.29 -0.04 3.95 3.62 2dguA4 SER 331 HB3 0.01 0.06 -0.05 -0.04 3.93 3.90 2dguA4 SER 332 H 0.01 0.12 0.15 -0.55 8.46 8.19 2dguA4 SER 332 HA 0.01 0.10 0.53 -0.75 4.49 4.37 2dguA4 SER 332 HB2 0.01 0.02 0.12 -0.04 3.95 4.06 2dguA4 SER 332 HB3 0.01 -0.06 0.08 -0.04 3.93 3.91 2dguA4 GLY 333 H 0.02 0.13 0.07 -0.55 8.43 8.10 2dguA4 GLY 333 HA2 0.06 0.20 0.72 -0.51 4.01 4.48 2dguA4 GLY 333 HA3 0.07 0.07 0.37 -0.51 4.01 4.01 2dguA4 MET 334 H 0.01 0.16 -0.06 -0.55 8.47 8.03 2dguA4 MET 334 HA -0.03 0.14 0.71 -0.75 4.52 4.59 2dguA4 MET 334 HB2 -0.01 0.00 0.18 -0.04 2.15 2.28 2dguA4 MET 334 HB3 -0.03 0.03 0.08 -0.04 2.03 2.07 2dguA4 MET 334 HG2 -0.02 0.05 0.00 -0.04 2.63 2.63 2dguA4 MET 334 HG3 -0.01 -0.09 0.00 -0.04 2.56 2.42 2dguA4 MET 334 HE3 -0.02 0.01 -0.01 -0.04 2.10 2.03 2dguA4 ALA 335 H -0.13 0.40 0.16 -0.55 8.40 8.28 2dguA4 ALA 335 HA -0.16 0.14 0.84 -0.75 4.34 4.41 2dguA4 ALA 335 HB3 -0.44 0.03 -0.04 -0.04 1.41 0.91 2dguA4 LYS 336 H -0.17 0.21 0.05 -0.55 8.42 7.96 2dguA4 LYS 336 HA -0.19 0.21 0.78 -0.75 4.32 4.36 2dguA4 LYS 336 HB2 -0.09 0.01 0.13 -0.04 1.87 1.88 2dguA4 LYS 336 HB3 -0.07 -0.00 0.24 -0.04 1.79 1.91 2dguA4 LYS 336 HG2 -0.05 0.01 0.02 -0.04 1.46 1.39 2dguA4 LYS 336 HG3 -0.08 0.03 0.01 -0.04 1.46 1.37 2dguA4 LYS 336 HD2 -0.10 -0.10 -0.41 -0.04 1.69 1.03 2dguA4 LYS 336 HD3 -0.06 0.03 -0.08 -0.04 1.68 1.52 2dguA4 LYS 336 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.87 2dguA4 LYS 336 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.85 2dguA4 VAL 337 H -0.53 0.20 -0.51 -0.55 8.24 6.85 2dguA4 VAL 337 HA -0.07 0.12 0.87 -0.75 4.13 4.30 2dguA4 VAL 337 HB -0.19 -0.04 0.02 -0.04 2.12 1.87 2dguA4 VAL 337 HG13 0.11 0.00 -0.06 -0.04 0.97 0.98 2dguA4 VAL 337 HG23 -0.06 0.00 -0.09 -0.04 0.95 0.76 2dguA4 LYS 338 H 0.03 0.12 0.17 -0.55 8.42 8.18 2dguA4 LYS 338 HA 0.08 0.19 0.79 -0.75 4.32 4.62 2dguA4 LYS 338 HB2 0.13 0.06 -0.18 -0.04 1.87 1.84 2dguA4 LYS 338 HB3 0.06 -0.04 -0.07 -0.04 1.79 1.70 2dguA4 LYS 338 HG2 0.08 0.05 -0.03 -0.04 1.46 1.52 2dguA4 LYS 338 HG3 0.07 -0.12 0.12 -0.04 1.46 1.49 2dguA4 LYS 338 HD2 0.09 -0.01 -0.37 -0.04 1.69 1.37 2dguA4 LYS 338 HD3 0.18 0.17 -0.11 -0.04 1.68 1.88 2dguA4 LYS 338 HE2 0.14 0.05 -0.05 -0.04 2.99 3.08 2dguA4 LYS 338 HE3 0.15 -0.02 -0.04 -0.04 2.99 3.04 2dguA4 VAL 339 H 0.08 -0.02 0.07 -0.55 8.24 7.83 2dguA4 VAL 339 HA 0.07 0.24 0.69 -0.75 4.13 4.38 2dguA4 VAL 339 HB 0.07 0.01 0.03 -0.04 2.12 2.20 2dguA4 VAL 339 HG13 0.01 0.01 -0.26 -0.04 0.97 0.68 2dguA4 VAL 339 HG23 -0.20 -0.01 -0.02 -0.04 0.95 0.68 2dguA4 LEU 340 H 0.12 0.59 0.36 -0.55 8.37 8.89 2dguA4 LEU 340 HA 0.08 0.13 0.85 -0.75 4.35 4.65 2dguA4 LEU 340 HB2 0.05 -0.04 0.12 -0.04 1.64 1.73 2dguA4 LEU 340 HB3 0.02 -0.01 -0.09 -0.04 1.64 1.52 2dguA4 LEU 340 HG 0.20 0.13 -0.04 -0.04 1.64 1.89 2dguA4 LEU 340 HD13 0.05 0.01 -0.13 -0.04 0.93 0.82 2dguA4 LEU 340 HD23 -0.01 0.00 -0.34 -0.04 0.89 0.50 2dguA4 PHE 341 H 0.09 0.51 0.22 -0.55 8.34 8.61 2dguA4 PHE 341 HA -0.50 0.11 0.88 -0.75 4.62 4.35 2dguA4 PHE 341 HB2 -0.25 -0.07 0.09 -0.04 3.15 2.88 2dguA4 PHE 341 HB3 -0.16 0.20 0.26 -0.04 3.06 3.32 2dguA4 PHE 341 HD2 -0.84 -0.02 -0.08 -0.04 7.28 6.30 2dguA4 PHE 341 HE2 -0.27 -0.03 -0.11 -0.04 7.38 6.93 2dguA4 PHE 341 HZ -0.69 -0.05 -0.07 -0.04 7.32 6.47 2dguA4 VAL 342 H -0.61 0.60 0.44 -0.55 8.24 8.12 2dguA4 VAL 342 HA -0.20 0.35 0.98 -0.75 4.13 4.51 2dguA4 VAL 342 HB -0.27 -0.04 0.06 -0.04 2.12 1.82 2dguA4 VAL 342 HG13 0.00 0.01 -0.15 -0.04 0.97 0.79 2dguA4 VAL 342 HG23 -0.27 -0.04 -0.20 -0.04 0.95 0.40 2dguA4 ARG 343 H -0.14 0.50 0.34 -0.55 8.46 8.61 2dguA4 ARG 343 HA -0.12 0.06 0.89 -0.75 4.34 4.41 2dguA4 ARG 343 HB2 0.03 -0.05 0.07 -0.04 1.90 1.90 2dguA4 ARG 343 HB3 -0.16 0.01 -0.07 -0.04 1.80 1.54 2dguA4 ARG 343 HG2 0.06 0.16 -0.01 -0.04 1.67 1.84 2dguA4 ARG 343 HG3 0.02 -0.05 0.03 -0.04 1.67 1.62 2dguA4 ARG 343 HD2 0.07 -0.01 -0.06 -0.04 3.22 3.18 2dguA4 ARG 343 HD3 0.24 -0.03 -0.06 -0.04 3.22 3.33 2dguA4 ASN 344 H 0.04 0.07 0.04 -0.55 8.53 8.13 2dguA4 ASN 344 HA 0.03 0.03 0.27 -0.75 4.76 4.32 2dguA4 ASN 344 HB2 0.02 -0.09 -0.31 -0.04 2.88 2.45 2dguA4 ASN 344 HB3 0.01 0.11 0.30 -0.04 2.79 3.17 2dguA4 ASN 344 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 2dguA4 ASN 344 HD22 0.02 -0.06 -0.03 -0.04 7.74 7.64 2dguA4 LEU 345 H 0.01 0.13 -0.00 -0.55 8.37 7.96 2dguA4 LEU 345 HA 0.00 0.10 0.74 -0.75 4.35 4.44 2dguA4 LEU 345 HB2 -0.02 0.26 0.18 -0.04 1.64 2.02 2dguA4 LEU 345 HB3 -0.01 -0.15 -0.01 -0.04 1.64 1.43 2dguA4 LEU 345 HG -0.04 -0.08 -0.04 -0.04 1.64 1.43 2dguA4 LEU 345 HD13 -0.07 -0.06 -0.27 -0.04 0.93 0.49 2dguA4 LEU 345 HD23 -0.02 -0.01 -0.31 -0.04 0.89 0.51 2dguA4 ALA 346 H 0.01 0.16 0.11 -0.55 8.40 8.13 2dguA4 ALA 346 HA 0.00 0.12 0.30 -0.75 4.34 4.00 2dguA4 ALA 346 HB3 0.01 0.00 0.14 -0.04 1.41 1.51 2dguA4 ASN 347 H 0.00 0.18 0.16 -0.55 8.53 8.33 2dguA4 ASN 347 HA -0.01 0.27 0.69 -0.75 4.76 4.96 2dguA4 ASN 347 HB2 -0.00 -0.02 0.10 -0.04 2.88 2.92 2dguA4 ASN 347 HB3 -0.00 0.02 0.19 -0.04 2.79 2.96 2dguA4 ASN 347 HD21 0.00 -0.01 0.06 -0.04 7.03 7.04 2dguA4 ASN 347 HD22 0.00 0.02 0.01 -0.04 7.74 7.74 2dguA4 THR 348 H 0.00 -0.00 -0.42 -0.55 8.28 7.31 2dguA4 THR 348 HA -0.00 0.26 0.82 -0.75 4.39 4.72 2dguA4 THR 348 HB 0.00 -0.01 0.14 -0.04 4.32 4.41 2dguA4 THR 348 HG23 0.00 0.00 -0.13 -0.04 1.22 1.05 2dguA4 VAL 349 H -0.00 0.25 -0.33 -0.55 8.24 7.60 2dguA4 VAL 349 HA 0.01 0.04 0.63 -0.75 4.13 4.05 2dguA4 VAL 349 HB -0.01 0.22 -0.05 -0.04 2.12 2.23 2dguA4 VAL 349 HG13 0.00 -0.03 -0.19 -0.04 0.97 0.71 2dguA4 VAL 349 HG23 0.01 -0.08 -0.10 -0.04 0.95 0.74 2dguA4 THR 350 H 0.00 0.13 0.17 -0.55 8.28 8.03 2dguA4 THR 350 HA -0.01 0.29 0.68 -0.75 4.39 4.60 2dguA4 THR 350 HB -0.01 -0.07 0.11 -0.04 4.32 4.31 2dguA4 THR 350 HG23 -0.01 0.07 -0.36 -0.04 1.22 0.88 2dguA4 GLU 351 H -0.01 0.27 0.12 -0.55 8.60 8.43 2dguA4 GLU 351 HA -0.02 0.09 0.29 -0.75 4.29 3.89 2dguA4 GLU 351 HB2 -0.01 -0.01 0.13 -0.04 2.09 2.16 2dguA4 GLU 351 HB3 -0.01 0.05 0.01 -0.04 1.99 2.00 2dguA4 GLU 351 HG2 -0.01 -0.03 -0.11 -0.04 2.34 2.15 2dguA4 GLU 351 HG3 -0.01 -0.00 0.10 -0.04 2.34 2.38 2dguA4 GLU 352 H -0.00 0.12 -0.21 -0.55 8.60 7.96 2dguA4 GLU 352 HA 0.00 0.09 0.36 -0.75 4.29 3.99 2dguA4 GLU 352 HB2 -0.00 0.01 0.08 -0.04 2.09 2.14 2dguA4 GLU 352 HB3 0.00 0.04 -0.04 -0.04 1.99 1.96 2dguA4 GLU 352 HG2 0.00 0.05 -0.02 -0.04 2.34 2.33 2dguA4 GLU 352 HG3 0.00 -0.02 0.03 -0.04 2.34 2.32 2dguA4 ILE 353 H 0.01 0.11 -0.33 -0.55 8.25 7.48 2dguA4 ILE 353 HA 0.03 0.09 0.44 -0.75 4.18 3.98 2dguA4 ILE 353 HB 0.03 -0.01 0.16 -0.04 1.89 2.02 2dguA4 ILE 353 HG12 0.01 0.05 0.02 -0.04 1.49 1.54 2dguA4 ILE 353 HG13 0.01 -0.11 0.04 -0.04 1.21 1.11 2dguA4 ILE 353 HG23 0.04 0.01 -0.09 -0.04 0.93 0.86 2dguA4 ILE 353 HD13 0.01 -0.01 0.11 -0.04 0.88 0.95 2dguA4 LEU 354 H 0.03 0.49 -0.12 -0.55 8.37 8.23 2dguA4 LEU 354 HA 0.18 0.05 0.33 -0.75 4.35 4.16 2dguA4 LEU 354 HB2 -0.02 0.06 0.03 -0.04 1.64 1.67 2dguA4 LEU 354 HB3 -0.12 -0.01 -0.08 -0.04 1.64 1.40 2dguA4 LEU 354 HG -0.00 0.06 -0.16 -0.04 1.64 1.50 2dguA4 LEU 354 HD13 -0.07 -0.01 -0.29 -0.04 0.93 0.52 2dguA4 LEU 354 HD23 -0.00 0.00 -0.13 -0.04 0.89 0.72 2dguA4 GLU 355 H 0.03 0.43 -0.40 -0.55 8.60 8.12 2dguA4 GLU 355 HA 0.02 0.07 0.32 -0.75 4.29 3.94 2dguA4 GLU 355 HB2 0.01 0.10 0.18 -0.04 2.09 2.35 2dguA4 GLU 355 HB3 0.00 0.00 -0.05 -0.04 1.99 1.91 2dguA4 GLU 355 HG2 -0.03 -0.04 -0.12 -0.04 2.34 2.11 2dguA4 GLU 355 HG3 -0.01 0.19 -0.05 -0.04 2.34 2.43 2dguA4 LYS 356 H 0.03 0.41 0.06 -0.55 8.42 8.37 2dguA4 LYS 356 HA 0.02 0.00 0.32 -0.75 4.32 3.91 2dguA4 LYS 356 HB2 0.02 0.07 0.14 -0.04 1.87 2.06 2dguA4 LYS 356 HB3 0.01 0.01 0.01 -0.04 1.79 1.77 2dguA4 LYS 356 HG2 0.00 -0.01 0.06 -0.04 1.46 1.47 2dguA4 LYS 356 HG3 0.01 0.02 0.11 -0.04 1.46 1.56 2dguA4 LYS 356 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 2dguA4 LYS 356 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 2dguA4 LYS 356 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2dguA4 LYS 356 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2dguA4 ALA 357 H 0.10 0.34 -0.62 -0.55 8.40 7.67 2dguA4 ALA 357 HA 0.01 0.03 0.46 -0.75 4.34 4.08 2dguA4 ALA 357 HB3 0.16 0.07 0.06 -0.04 1.41 1.66 2dguA4 PHE 358 H 0.42 0.56 -0.02 -0.55 8.34 8.74 2dguA4 PHE 358 HA 0.49 0.06 0.62 -0.75 4.62 5.04 2dguA4 PHE 358 HB2 -0.01 0.19 0.16 -0.04 3.15 3.44 2dguA4 PHE 358 HB3 0.09 -0.09 0.16 -0.04 3.06 3.19 2dguA4 PHE 358 HD2 0.29 0.07 0.04 -0.04 7.28 7.64 2dguA4 PHE 358 HE2 0.03 -0.04 -0.11 -0.04 7.38 7.22 2dguA4 PHE 358 HZ 0.00 -0.04 -0.12 -0.04 7.32 7.13 2dguA4 SER 359 H 0.14 0.16 -0.89 -0.55 8.46 7.32 2dguA4 SER 359 HA 0.09 0.25 0.79 -0.75 4.49 4.86 2dguA4 SER 359 HB2 0.03 -0.11 -0.29 -0.04 3.95 3.54 2dguA4 SER 359 HB3 0.04 -0.00 -0.02 -0.04 3.93 3.91 2dguA4 GLN 360 H -0.02 0.44 0.06 -0.55 8.47 8.40 2dguA4 GLN 360 HA -0.06 -0.02 0.28 -0.75 4.36 3.81 2dguA4 GLN 360 HB2 -0.24 -0.03 0.03 -0.04 2.15 1.87 2dguA4 GLN 360 HB3 -0.15 0.01 0.16 -0.04 2.02 2.01 2dguA4 GLN 360 HG2 -0.31 0.20 0.14 -0.04 2.40 2.39 2dguA4 GLN 360 HG3 -1.04 -0.03 -0.09 -0.04 2.39 1.19 2dguA4 GLN 360 HE21 -0.54 0.12 0.08 -0.04 6.97 6.59 2dguA4 GLN 360 HE22 -0.23 -0.08 0.03 -0.04 7.69 7.36 2dguA4 PHE 361 H 0.00 0.05 -0.70 -0.55 8.34 7.15 2dguA4 PHE 361 HA 0.04 0.01 0.38 -0.75 4.62 4.30 2dguA4 PHE 361 HB2 0.21 0.06 0.03 -0.04 3.15 3.41 2dguA4 PHE 361 HB3 0.06 -0.06 0.00 -0.04 3.06 3.02 2dguA4 PHE 361 HD2 0.00 -0.00 -0.01 -0.04 7.28 7.22 2dguA4 PHE 361 HE2 -0.16 0.03 -0.06 -0.04 7.38 7.14 2dguA4 PHE 361 HZ -0.12 0.08 -0.19 -0.04 7.32 7.05 2dguA4 GLY 362 H 0.43 0.25 -0.03 -0.55 8.43 8.54 2dguA4 GLY 362 HA2 0.16 0.12 0.65 -0.51 4.01 4.43 2dguA4 GLY 362 HA3 0.26 -0.13 0.32 -0.51 4.01 3.94 2dguA4 LYS 363 H 0.13 0.05 0.15 -0.55 8.42 8.20 2dguA4 LYS 363 HA 0.07 0.05 0.43 -0.75 4.32 4.12 2dguA4 LYS 363 HB2 0.07 0.03 0.15 -0.04 1.87 2.07 2dguA4 LYS 363 HB3 0.09 -0.11 0.14 -0.04 1.79 1.87 2dguA4 LYS 363 HG2 0.05 -0.03 -0.15 -0.04 1.46 1.29 2dguA4 LYS 363 HG3 0.04 0.04 0.09 -0.04 1.46 1.58 2dguA4 LYS 363 HD2 0.04 -0.01 0.03 -0.04 1.69 1.71 2dguA4 LYS 363 HD3 0.04 -0.04 0.00 -0.04 1.68 1.65 2dguA4 LYS 363 HE2 0.02 0.05 0.02 -0.04 2.99 3.04 2dguA4 LYS 363 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 2dguA4 LEU 364 H 0.01 0.11 0.24 -0.55 8.37 8.17 2dguA4 LEU 364 HA -0.19 0.08 0.94 -0.75 4.35 4.43 2dguA4 LEU 364 HB2 -0.06 -0.05 0.04 -0.04 1.64 1.53 2dguA4 LEU 364 HB3 -0.14 -0.06 -0.01 -0.04 1.64 1.39 2dguA4 LEU 364 HG -0.13 0.21 -0.04 -0.04 1.64 1.64 2dguA4 LEU 364 HD13 -0.05 -0.01 -0.28 -0.04 0.93 0.55 2dguA4 LEU 364 HD23 -1.00 -0.01 -0.08 -0.04 0.89 -0.24 2dguA4 GLU 365 H -0.07 0.70 0.36 -0.55 8.60 9.04 2dguA4 GLU 365 HA 0.01 0.18 0.89 -0.75 4.29 4.61 2dguA4 GLU 365 HB2 0.07 -0.04 -0.42 -0.04 2.09 1.66 2dguA4 GLU 365 HB3 0.10 -0.02 -0.17 -0.04 1.99 1.85 2dguA4 GLU 365 HG2 -0.01 -0.03 -0.21 -0.04 2.34 2.05 2dguA4 GLU 365 HG3 0.02 0.01 -0.02 -0.04 2.34 2.31 2dguA4 ARG 366 H 0.02 0.43 0.33 -0.55 8.46 8.68 2dguA4 ARG 366 HA -0.03 0.08 0.41 -0.75 4.34 4.05 2dguA4 ARG 366 HB2 -0.08 -0.02 0.11 -0.04 1.90 1.87 2dguA4 ARG 366 HB3 -0.08 0.23 -0.21 -0.04 1.80 1.69 2dguA4 ARG 366 HG2 -0.28 -0.04 -0.18 -0.04 1.67 1.13 2dguA4 ARG 366 HG3 -0.18 -0.05 -0.38 -0.04 1.67 1.03 2dguA4 ARG 366 HD2 -0.26 0.04 -0.10 -0.04 3.22 2.87 2dguA4 ARG 366 HD3 -0.78 -0.02 -0.13 -0.04 3.22 2.25 2dguA4 VAL 367 H -0.02 0.23 0.16 -0.55 8.24 8.06 2dguA4 VAL 367 HA 0.06 0.26 1.07 -0.75 4.13 4.77 2dguA4 VAL 367 HB -0.02 -0.07 0.07 -0.04 2.12 2.07 2dguA4 VAL 367 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.70 2dguA4 VAL 367 HG23 -0.06 0.00 -0.25 -0.04 0.95 0.60 2dguA4 LYS 368 H 0.13 0.81 0.30 -0.55 8.42 9.10 2dguA4 LYS 368 HA 0.03 0.16 1.01 -0.75 4.32 4.77 2dguA4 LYS 368 HB2 0.09 0.01 -0.01 -0.04 1.87 1.92 2dguA4 LYS 368 HB3 0.23 -0.09 0.23 -0.04 1.79 2.12 2dguA4 LYS 368 HG2 0.03 -0.02 -0.05 -0.04 1.46 1.38 2dguA4 LYS 368 HG3 0.08 0.07 -0.30 -0.04 1.46 1.27 2dguA4 LYS 368 HD2 0.01 0.04 0.06 -0.04 1.69 1.75 2dguA4 LYS 368 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.61 2dguA4 LYS 368 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.87 2dguA4 LYS 368 HE3 -0.00 0.04 -0.03 -0.04 2.99 2.96 2dguA4 LYS 369 H 0.00 0.17 0.14 -0.55 8.42 8.18 2dguA4 LYS 369 HA -0.03 0.11 0.70 -0.75 4.32 4.34 2dguA4 LYS 369 HB2 -0.02 -0.16 -0.00 -0.04 1.87 1.64 2dguA4 LYS 369 HB3 -0.02 -0.01 0.10 -0.04 1.79 1.82 2dguA4 LYS 369 HG2 -0.04 -0.03 -0.06 -0.04 1.46 1.30 2dguA4 LYS 369 HG3 -0.06 0.30 -0.13 -0.04 1.46 1.52 2dguA4 LYS 369 HD2 -0.05 -0.02 -0.18 -0.04 1.69 1.39 2dguA4 LYS 369 HD3 -0.03 -0.29 -0.26 -0.04 1.68 1.05 2dguA4 LYS 369 HE2 -0.03 -0.16 -0.32 -0.04 2.99 2.43 2dguA4 LYS 369 HE3 -0.04 0.11 -0.08 -0.04 2.99 2.95 2dguA4 LEU 370 H -0.13 0.55 0.28 -0.55 8.37 8.53 2dguA4 LEU 370 HA -0.11 0.17 0.85 -0.75 4.35 4.51 2dguA4 LEU 370 HB2 -0.50 0.18 -0.13 -0.04 1.64 1.15 2dguA4 LEU 370 HB3 -0.58 -0.23 0.13 -0.04 1.64 0.92 2dguA4 LEU 370 HG -0.02 0.06 -0.06 -0.04 1.64 1.58 2dguA4 LEU 370 HD13 0.22 -0.07 -0.44 -0.04 0.93 0.60 2dguA4 LEU 370 HD23 0.27 -0.01 -0.06 -0.04 0.89 1.04 2dguA4 LYS 371 H -0.26 0.10 0.12 -0.55 8.42 7.82 2dguA4 LYS 371 HA -0.09 0.07 0.37 -0.75 4.32 3.91 2dguA4 LYS 371 HB2 -0.10 0.00 0.19 -0.04 1.87 1.92 2dguA4 LYS 371 HB3 -0.12 -0.16 0.17 -0.04 1.79 1.64 2dguA4 LYS 371 HG2 -0.01 0.03 -0.05 -0.04 1.46 1.39 2dguA4 LYS 371 HG3 -0.03 0.03 0.07 -0.04 1.46 1.49 2dguA4 LYS 371 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 2dguA4 LYS 371 HD3 0.05 -0.01 0.03 -0.04 1.68 1.70 2dguA4 LYS 371 HE2 0.00 0.01 0.02 -0.04 2.99 2.99 2dguA4 LYS 371 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 2dguA4 ASP 372 H -0.33 -0.16 -0.01 -0.55 8.40 7.36 2dguA4 ASP 372 HA -0.05 0.37 1.00 -0.75 4.63 5.19 2dguA4 ASP 372 HB2 0.06 -0.12 0.06 -0.04 2.71 2.67 2dguA4 ASP 372 HB3 0.02 0.10 0.03 -0.04 2.70 2.81 2dguA4 TYR 373 H -0.45 -0.16 0.09 -0.55 8.29 7.23 2dguA4 TYR 373 HA -0.20 0.14 0.80 -0.75 4.56 4.55 2dguA4 TYR 373 HB2 -0.70 0.21 0.26 -0.04 3.06 2.79 2dguA4 TYR 373 HB3 -0.24 -0.14 0.21 -0.04 2.98 2.77 2dguA4 TYR 373 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.07 2dguA4 TYR 373 HE2 0.23 0.03 -0.01 -0.04 6.85 7.06 2dguA4 ALA 374 H -0.34 0.86 0.41 -0.55 8.40 8.79 2dguA4 ALA 374 HA 0.03 0.10 0.62 -0.75 4.34 4.33 2dguA4 ALA 374 HB3 -0.08 0.01 -0.11 -0.04 1.41 1.18 2dguA4 PHE 375 H 0.26 0.66 0.35 -0.55 8.34 9.05 2dguA4 PHE 375 HA -0.07 0.26 1.11 -0.75 4.62 5.17 2dguA4 PHE 375 HB2 0.10 -0.04 0.14 -0.04 3.15 3.31 2dguA4 PHE 375 HB3 -0.03 0.01 -0.07 -0.04 3.06 2.94 2dguA4 PHE 375 HD2 0.11 0.00 -0.12 -0.04 7.28 7.23 2dguA4 PHE 375 HE2 0.32 -0.01 -0.08 -0.04 7.38 7.57 2dguA4 PHE 375 HZ 0.31 0.01 -0.06 -0.04 7.32 7.54 2dguA4 ILE 376 H -0.07 0.72 0.34 -0.55 8.25 8.69 2dguA4 ILE 376 HA -0.07 0.13 1.02 -0.75 4.18 4.50 2dguA4 ILE 376 HB -0.10 -0.06 0.20 -0.04 1.89 1.90 2dguA4 ILE 376 HG12 -0.41 0.01 -0.06 -0.04 1.49 0.99 2dguA4 ILE 376 HG13 -1.37 0.03 -0.04 -0.04 1.21 -0.21 2dguA4 ILE 376 HG23 -0.43 0.02 -0.08 -0.04 0.93 0.40 2dguA4 ILE 376 HD13 -0.49 0.02 -0.17 -0.04 0.88 0.20 2dguA4 HIS 377 H 0.13 0.72 0.37 -0.55 8.41 9.08 2dguA4 HIS 377 HA 0.12 0.07 0.76 -0.75 4.63 4.83 2dguA4 HIS 377 HB2 -0.00 0.04 0.22 -0.04 3.26 3.48 2dguA4 HIS 377 HB3 0.04 0.04 -0.05 -0.04 3.20 3.18 2dguA4 HIS 377 HD2 0.05 0.04 -0.25 -0.04 6.97 6.76 2dguA4 HIS 377 HE1 0.01 0.03 -0.08 -0.04 7.75 7.67 2dguA4 PHE 378 H 0.30 0.23 0.07 -0.55 8.34 8.40 2dguA4 PHE 378 HA 0.10 0.11 0.85 -0.75 4.62 4.92 2dguA4 PHE 378 HB2 0.09 0.17 0.10 -0.04 3.15 3.47 2dguA4 PHE 378 HB3 0.09 -0.04 0.00 -0.04 3.06 3.07 2dguA4 PHE 378 HD2 0.09 0.01 -0.10 -0.04 7.28 7.25 2dguA4 PHE 378 HE2 0.23 -0.04 -0.02 -0.04 7.38 7.51 2dguA4 PHE 378 HZ 0.39 -0.06 0.10 -0.04 7.32 7.70 2dguA4 ASP 379 H 0.18 0.53 0.16 -0.55 8.40 8.72 2dguA4 ASP 379 HA 0.10 0.07 0.30 -0.75 4.63 4.35 2dguA4 ASP 379 HB2 0.08 0.07 -0.23 -0.04 2.71 2.59 2dguA4 ASP 379 HB3 0.12 -0.01 0.01 -0.04 2.70 2.77 2dguA4 GLU 380 H 0.22 0.14 -0.15 -0.55 8.60 8.26 2dguA4 GLU 380 HA 0.08 0.27 0.86 -0.75 4.29 4.75 2dguA4 GLU 380 HB2 0.10 -0.06 0.06 -0.04 2.09 2.15 2dguA4 GLU 380 HB3 0.06 -0.11 0.09 -0.04 1.99 1.98 2dguA4 GLU 380 HG2 0.06 0.19 -0.07 -0.04 2.34 2.48 2dguA4 GLU 380 HG3 0.08 -0.00 -0.21 -0.04 2.34 2.17 2dguA4 ARG 381 H 0.04 0.23 0.12 -0.55 8.46 8.30 2dguA4 ARG 381 HA 0.03 0.11 0.37 -0.75 4.34 4.09 2dguA4 ARG 381 HB2 -0.00 0.05 0.01 -0.04 1.90 1.91 2dguA4 ARG 381 HB3 -0.00 -0.03 0.06 -0.04 1.80 1.79 2dguA4 ARG 381 HG2 -0.06 0.14 -0.13 -0.04 1.67 1.57 2dguA4 ARG 381 HG3 -0.07 0.02 -0.18 -0.04 1.67 1.39 2dguA4 ARG 381 HD2 -0.03 -0.04 -0.64 -0.04 3.22 2.47 2dguA4 ARG 381 HD3 -0.08 0.10 -0.05 -0.04 3.22 3.15 2dguA4 ASP 382 H 0.02 0.03 -0.23 -0.55 8.40 7.66 2dguA4 ASP 382 HA -0.02 0.15 0.48 -0.75 4.63 4.49 2dguA4 ASP 382 HB2 0.01 0.01 0.07 -0.04 2.71 2.76 2dguA4 ASP 382 HB3 0.02 -0.02 0.03 -0.04 2.70 2.69 2dguA4 GLY 383 H 0.03 0.01 -0.17 -0.55 8.43 7.76 2dguA4 GLY 383 HA2 0.03 0.08 0.25 -0.51 4.01 3.86 2dguA4 GLY 383 HA3 0.15 0.05 0.25 -0.51 4.01 3.95 2dguA4 ALA 384 H -0.29 0.17 -0.77 -0.55 8.40 6.97 2dguA4 ALA 384 HA -1.73 0.07 0.51 -0.75 4.34 2.44 2dguA4 ALA 384 HB3 -0.14 0.03 0.10 -0.04 1.41 1.36 2dguA4 VAL 385 H -0.05 0.42 0.12 -0.55 8.24 8.19 2dguA4 VAL 385 HA 0.09 -0.01 0.37 -0.75 4.13 3.82 2dguA4 VAL 385 HB -0.01 0.04 0.14 -0.04 2.12 2.25 2dguA4 VAL 385 HG13 0.05 -0.02 0.05 -0.04 0.97 1.02 2dguA4 VAL 385 HG23 0.12 0.04 0.17 -0.04 0.95 1.24 2dguA4 LYS 386 H -0.19 0.35 -0.77 -0.55 8.42 7.25 2dguA4 LYS 386 HA -0.15 0.06 0.48 -0.75 4.32 3.96 2dguA4 LYS 386 HB2 -0.06 -0.02 -0.02 -0.04 1.87 1.74 2dguA4 LYS 386 HB3 -0.14 0.07 0.07 -0.04 1.79 1.75 2dguA4 LYS 386 HG2 0.19 0.03 -0.07 -0.04 1.46 1.58 2dguA4 LYS 386 HG3 -0.12 -0.02 -0.22 -0.04 1.46 1.06 2dguA4 LYS 386 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 2dguA4 LYS 386 HD3 0.06 -0.00 -0.04 -0.04 1.68 1.66 2dguA4 LYS 386 HE2 0.17 0.02 -0.05 -0.04 2.99 3.09 2dguA4 LYS 386 HE3 0.05 -0.00 -0.06 -0.04 2.99 2.94 2dguA4 ALA 387 H -0.49 0.42 0.11 -0.55 8.40 7.90 2dguA4 ALA 387 HA -2.24 0.02 0.34 -0.75 4.34 1.70 2dguA4 ALA 387 HB3 -0.15 0.01 0.16 -0.04 1.41 1.39 2dguA4 MET 388 H -0.35 0.54 -0.88 -0.55 8.47 7.24 2dguA4 MET 388 HA -0.11 0.00 0.51 -0.75 4.52 4.17 2dguA4 MET 388 HB2 -0.30 -0.09 -0.14 -0.04 2.15 1.58 2dguA4 MET 388 HB3 -0.26 0.14 -0.08 -0.04 2.03 1.78 2dguA4 MET 388 HG2 -0.26 0.10 -0.18 -0.04 2.63 2.25 2dguA4 MET 388 HG3 -0.32 -0.05 -0.22 -0.04 2.56 1.93 2dguA4 MET 388 HE3 -1.11 -0.07 -0.17 -0.04 2.10 0.71 2dguA4 GLU 389 H -0.20 0.55 0.12 -0.55 8.60 8.52 2dguA4 GLU 389 HA -0.12 0.09 0.54 -0.75 4.29 4.05 2dguA4 GLU 389 HB2 -0.09 0.05 0.12 -0.04 2.09 2.13 2dguA4 GLU 389 HB3 -0.07 -0.03 0.18 -0.04 1.99 2.03 2dguA4 GLU 389 HG2 -0.12 -0.08 0.05 -0.04 2.34 2.15 2dguA4 GLU 389 HG3 -0.09 0.29 0.22 -0.04 2.34 2.73 2dguA4 GLU 390 H -0.30 0.13 -0.69 -0.55 8.60 7.19 2dguA4 GLU 390 HA -0.05 0.14 0.73 -0.75 4.29 4.36 2dguA4 GLU 390 HB2 -0.89 0.02 -0.07 -0.04 2.09 1.10 2dguA4 GLU 390 HB3 0.17 -0.06 -0.06 -0.04 1.99 1.99 2dguA4 GLU 390 HG2 -0.17 0.10 -0.07 -0.04 2.34 2.17 2dguA4 GLU 390 HG3 0.12 -0.10 -0.13 -0.04 2.34 2.19 2dguA4 MET 391 H -0.26 0.12 -0.28 -0.55 8.47 7.51 2dguA4 MET 391 HA -0.05 0.15 0.83 -0.75 4.52 4.70 2dguA4 MET 391 HB2 -0.36 0.27 0.19 -0.04 2.15 2.21 2dguA4 MET 391 HB3 -0.19 -0.15 0.00 -0.04 2.03 1.65 2dguA4 MET 391 HG2 -0.15 -0.06 -0.21 -0.04 2.63 2.17 2dguA4 MET 391 HG3 -0.67 -0.03 -0.05 -0.04 2.56 1.76 2dguA4 MET 391 HE3 -0.13 -0.02 -0.10 -0.04 2.10 1.81 2dguA4 ASN 392 H -0.11 0.50 0.19 -0.55 8.53 8.55 2dguA4 ASN 392 HA -0.02 -0.19 0.43 -0.75 4.76 4.23 2dguA4 ASN 392 HB2 -0.09 -0.02 0.23 -0.04 2.88 2.96 2dguA4 ASN 392 HB3 -0.08 0.01 0.24 -0.04 2.79 2.92 2dguA4 ASN 392 HD21 -0.08 0.23 0.25 -0.04 7.03 7.39 2dguA4 ASN 392 HD22 -0.04 -0.05 0.10 -0.04 7.74 7.71 2dguA4 GLY 393 H -0.00 0.20 0.44 -0.55 8.43 8.52 2dguA4 GLY 393 HA2 -0.00 0.02 0.30 -0.51 4.01 3.81 2dguA4 GLY 393 HA3 -0.01 0.11 0.92 -0.51 4.01 4.51 2dguA4 LYS 394 H 0.00 0.17 0.33 -0.55 8.42 8.36 2dguA4 LYS 394 HA -0.00 0.12 0.73 -0.75 4.32 4.42 2dguA4 LYS 394 HB2 -0.01 0.01 0.19 -0.04 1.87 2.02 2dguA4 LYS 394 HB3 0.00 -0.10 -0.06 -0.04 1.79 1.59 2dguA4 LYS 394 HG2 -0.01 0.16 -0.03 -0.04 1.46 1.53 2dguA4 LYS 394 HG3 -0.00 -0.04 0.11 -0.04 1.46 1.49 2dguA4 LYS 394 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 2dguA4 LYS 394 HD3 0.00 -0.11 0.03 -0.04 1.68 1.56 2dguA4 LYS 394 HE2 0.00 -0.14 0.12 -0.04 2.99 2.93 2dguA4 LYS 394 HE3 0.00 0.13 -0.07 -0.04 2.99 3.01 2dguA4 ASP 395 H 0.00 0.19 0.10 -0.55 8.40 8.15 2dguA4 ASP 395 HA 0.01 0.11 0.19 -0.75 4.63 4.18 2dguA4 ASP 395 HB2 0.00 0.09 0.04 -0.04 2.71 2.80 2dguA4 ASP 395 HB3 0.00 0.01 0.19 -0.04 2.70 2.87 2dguA4 LEU 396 H 0.02 0.76 0.27 -0.55 8.37 8.88 2dguA4 LEU 396 HA 0.02 0.07 0.71 -0.75 4.35 4.40 2dguA4 LEU 396 HB2 0.05 0.05 0.05 -0.04 1.64 1.74 2dguA4 LEU 396 HB3 0.04 0.09 0.23 -0.04 1.64 1.95 2dguA4 LEU 396 HG 0.04 -0.06 -0.15 -0.04 1.64 1.43 2dguA4 LEU 396 HD13 0.05 0.00 -0.03 -0.04 0.93 0.91 2dguA4 LEU 396 HD23 0.09 0.00 -0.08 -0.04 0.89 0.86 2dguA4 GLU 397 H 0.01 0.25 0.19 -0.55 8.60 8.50 2dguA4 GLU 397 HA 0.01 0.06 0.31 -0.75 4.29 3.92 2dguA4 GLU 397 HB2 0.01 0.20 -0.08 -0.04 2.09 2.18 2dguA4 GLU 397 HB3 0.01 -0.05 0.21 -0.04 1.99 2.11 2dguA4 GLU 397 HG2 0.02 -0.02 -0.22 -0.04 2.34 2.07 2dguA4 GLU 397 HG3 0.01 -0.09 -0.29 -0.04 2.34 1.93 2dguA4 GLY 398 H 0.01 0.15 -0.51 -0.55 8.43 7.53 2dguA4 GLY 398 HA2 0.01 0.02 0.17 -0.51 4.01 3.69 2dguA4 GLY 398 HA3 0.01 0.12 0.51 -0.51 4.01 4.14 2dguA4 GLU 399 H 0.01 0.14 -0.57 -0.55 8.60 7.64 2dguA4 GLU 399 HA 0.01 0.11 0.76 -0.75 4.29 4.41 2dguA4 GLU 399 HB2 0.01 0.05 0.02 -0.04 2.09 2.13 2dguA4 GLU 399 HB3 0.01 0.13 -0.12 -0.04 1.99 1.97 2dguA4 GLU 399 HG2 0.01 0.04 -0.51 -0.04 2.34 1.84 2dguA4 GLU 399 HG3 0.01 -0.07 -0.20 -0.04 2.34 2.03 2dguA4 ASN 400 H 0.01 0.14 0.03 -0.55 8.53 8.15 2dguA4 ASN 400 HA 0.01 0.23 0.26 -0.75 4.76 4.50 2dguA4 ASN 400 HB2 0.01 -0.02 0.13 -0.04 2.88 2.96 2dguA4 ASN 400 HB3 0.00 0.13 -0.10 -0.04 2.79 2.78 2dguA4 ASN 400 HD21 0.00 0.07 -0.17 -0.04 7.03 6.89 2dguA4 ASN 400 HD22 0.00 -0.02 -0.07 -0.04 7.74 7.62 2dguA4 ILE 401 H 0.02 0.45 0.51 -0.55 8.25 8.67 2dguA4 ILE 401 HA 0.01 0.22 0.63 -0.75 4.18 4.29 2dguA4 ILE 401 HB 0.03 -0.05 0.03 -0.04 1.89 1.86 2dguA4 ILE 401 HG12 0.04 0.16 0.25 -0.04 1.49 1.91 2dguA4 ILE 401 HG13 0.05 -0.19 0.03 -0.04 1.21 1.06 2dguA4 ILE 401 HG23 0.03 0.00 -0.04 -0.04 0.93 0.88 2dguA4 ILE 401 HD13 0.16 -0.03 -0.08 -0.04 0.88 0.90 2dguA4 GLU 402 H -0.00 0.40 0.30 -0.55 8.60 8.75 2dguA4 GLU 402 HA 0.00 0.13 0.99 -0.75 4.29 4.66 2dguA4 GLU 402 HB2 0.01 0.08 -0.03 -0.04 2.09 2.11 2dguA4 GLU 402 HB3 0.02 -0.08 0.10 -0.04 1.99 1.99 2dguA4 GLU 402 HG2 0.02 -0.05 -0.10 -0.04 2.34 2.17 2dguA4 GLU 402 HG3 0.01 0.09 -0.23 -0.04 2.34 2.17 2dguA4 ILE 403 H -0.01 0.18 0.20 -0.55 8.25 8.06 2dguA4 ILE 403 HA -0.01 0.39 0.98 -0.75 4.18 4.79 2dguA4 ILE 403 HB -0.06 0.06 0.13 -0.04 1.89 1.98 2dguA4 ILE 403 HG12 0.22 0.00 -0.19 -0.04 1.49 1.47 2dguA4 ILE 403 HG13 0.07 -0.12 -0.27 -0.04 1.21 0.84 2dguA4 ILE 403 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.67 2dguA4 ILE 403 HD13 0.11 0.04 0.00 -0.04 0.88 0.98 2dguA4 VAL 404 H 0.03 0.42 0.24 -0.55 8.24 8.38 2dguA4 VAL 404 HA -0.13 0.11 0.71 -0.75 4.13 4.07 2dguA4 VAL 404 HB -0.01 0.04 -0.06 -0.04 2.12 2.05 2dguA4 VAL 404 HG13 -0.01 0.00 -0.24 -0.04 0.97 0.69 2dguA4 VAL 404 HG23 0.10 0.02 -0.03 -0.04 0.95 1.00 2dguA4 PHE 405 H -0.12 0.16 0.09 -0.55 8.34 7.91 2dguA4 PHE 405 HA 0.02 0.07 0.45 -0.75 4.62 4.42 2dguA4 PHE 405 HB2 -0.01 -0.03 0.16 -0.04 3.15 3.23 2dguA4 PHE 405 HB3 0.00 0.05 0.01 -0.04 3.06 3.08 2dguA4 PHE 405 HD2 -0.01 0.04 -0.04 -0.04 7.28 7.23 2dguA4 PHE 405 HE2 -0.05 0.03 0.00 -0.04 7.38 7.33 2dguA4 PHE 405 HZ -0.06 -0.04 0.08 -0.04 7.32 7.26 2dguA4 ALA 406 H 0.21 0.21 0.32 -0.55 8.40 8.59 2dguA4 ALA 406 HA 0.06 0.05 0.44 -0.75 4.34 4.13 2dguA4 ALA 406 HB3 0.29 -0.02 -0.01 -0.04 1.41 1.63 2dguA4 LYS 407 H 0.06 0.05 0.14 -0.55 8.42 8.11 2dguA4 LYS 407 HA 0.03 0.13 0.59 -0.75 4.32 4.32 2dguA4 LYS 407 HB2 0.01 -0.08 0.13 -0.04 1.87 1.88 2dguA4 LYS 407 HB3 0.01 0.15 0.00 -0.04 1.79 1.91 2dguA4 LYS 407 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 2dguA4 LYS 407 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 2dguA4 LYS 407 HD2 0.01 0.07 -0.12 -0.04 1.69 1.61 2dguA4 LYS 407 HD3 -0.03 -0.05 0.03 -0.04 1.68 1.59 2dguA4 LYS 407 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2dguA4 LYS 407 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2dguA4 PRO 408 HA 0.03 0.02 0.41 -0.51 4.44 4.39 2dguA4 PRO 408 HB2 0.01 0.14 0.02 -0.04 2.28 2.41 2dguA4 PRO 408 HB3 0.01 -0.04 0.11 -0.04 2.02 2.05 2dguA4 PRO 408 HG2 0.00 0.06 0.03 -0.04 2.03 2.09 2dguA4 PRO 408 HG3 -0.01 -0.00 0.06 -0.04 2.03 2.04 2dguA4 PRO 408 HD2 0.01 0.06 0.21 -0.04 3.68 3.91 2dguA4 PRO 408 HD3 0.01 0.14 0.20 -0.04 3.65 3.95 2dguA4 PRO 409 HA 0.00 0.07 0.39 -0.51 4.44 4.39 2dguA4 PRO 409 HB2 0.01 0.10 0.06 -0.04 2.28 2.40 2dguA4 PRO 409 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 2dguA4 PRO 409 HG2 0.01 0.07 -0.05 -0.04 2.03 2.03 2dguA4 PRO 409 HG3 0.02 0.01 0.05 -0.04 2.03 2.07 2dguA4 PRO 409 HD2 0.02 0.07 0.18 -0.04 3.68 3.90 2dguA4 PRO 409 HD3 0.03 0.11 0.16 -0.04 3.65 3.91 2dguA4 ASP 410 H -0.00 0.06 0.13 -0.55 8.40 8.04 2dguA4 ASP 410 HA -0.00 0.07 0.46 -0.75 4.63 4.41 2dguA4 ASP 410 HB2 -0.00 -0.00 0.12 -0.04 2.71 2.79 2dguA4 ASP 410 HB3 -0.00 -0.03 0.13 -0.04 2.70 2.75 2dguA4 GLN 411 H -0.00 0.20 0.24 -0.55 8.47 8.37 2dguA4 GLN 411 HA 0.00 0.16 0.80 -0.75 4.36 4.57 2dguA4 GLN 411 HB2 0.00 -0.06 0.04 -0.04 2.15 2.09 2dguA4 GLN 411 HB3 0.00 0.09 -0.18 -0.04 2.02 1.89 2dguA4 GLN 411 HG2 -0.00 0.12 -0.01 -0.04 2.40 2.46 2dguA4 GLN 411 HG3 -0.00 -0.03 -0.08 -0.04 2.39 2.24 2dguA4 GLN 411 HE21 -0.00 -0.02 -0.17 -0.04 6.97 6.73 2dguA4 GLN 411 HE22 -0.00 -0.01 -0.07 -0.04 7.69 7.56 2dguA4 LYS 412 H -0.00 0.24 0.12 -0.55 8.42 8.23 2dguA4 LYS 412 HA -0.00 0.06 0.52 -0.75 4.32 4.14 2dguA4 LYS 412 HB2 -0.00 0.01 0.00 -0.04 1.87 1.84 2dguA4 LYS 412 HB3 -0.00 0.17 -0.07 -0.04 1.79 1.84 2dguA4 LYS 412 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.43 2dguA4 LYS 412 HG3 -0.00 0.01 -0.11 -0.04 1.46 1.32 2dguA4 LYS 412 HD2 -0.00 0.04 -0.23 -0.04 1.69 1.45 2dguA4 LYS 412 HD3 -0.00 -0.24 -0.55 -0.04 1.68 0.85 2dguA4 LYS 412 HE2 0.00 0.00 -0.04 -0.04 2.99 2.92 2dguA4 LYS 412 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.89 2dguA4 ARG 413 H -0.00 0.25 0.18 -0.55 8.46 8.33 2dguA4 ARG 413 HA -0.00 0.18 0.86 -0.75 4.34 4.62 2dguA4 ARG 413 HB2 -0.00 -0.03 0.00 -0.04 1.90 1.83 2dguA4 ARG 413 HB3 -0.00 0.02 -0.03 -0.04 1.80 1.75 2dguA4 ARG 413 HG2 -0.00 0.09 -0.25 -0.04 1.67 1.48 2dguA4 ARG 413 HG3 -0.00 -0.01 -0.06 -0.04 1.67 1.55 2dguA4 ARG 413 HD2 -0.00 -0.02 0.16 -0.04 3.22 3.32 2dguA4 ARG 413 HD3 0.00 0.01 0.05 -0.04 3.22 3.24 2dguA4 LYS 414 H -0.00 0.28 0.19 -0.55 8.42 8.34 2dguA4 LYS 414 HA -0.00 0.11 0.61 -0.75 4.32 4.29 2dguA4 LYS 414 HB2 -0.00 0.01 0.01 -0.04 1.87 1.85 2dguA4 LYS 414 HB3 -0.00 0.11 -0.15 -0.04 1.79 1.70 2dguA4 LYS 414 HG2 -0.00 -0.02 -0.17 -0.04 1.46 1.23 2dguA4 LYS 414 HG3 -0.00 -0.00 -0.07 -0.04 1.46 1.34 2dguA4 LYS 414 HD2 -0.00 -0.00 -0.14 -0.04 1.69 1.50 2dguA4 LYS 414 HD3 -0.00 0.02 -0.09 -0.04 1.68 1.56 2dguA4 LYS 414 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 2dguA4 LYS 414 HE3 -0.00 0.00 -0.07 -0.04 2.99 2.88 2dguA4 GLU 415 H -0.00 0.24 0.16 -0.55 8.60 8.45 2dguA4 GLU 415 HA -0.00 0.16 0.88 -0.75 4.29 4.58 2dguA4 GLU 415 HB2 -0.00 -0.01 0.05 -0.04 2.09 2.08 2dguA4 GLU 415 HB3 -0.00 0.03 -0.03 -0.04 1.99 1.95 2dguA4 GLU 415 HG2 -0.00 0.01 -0.07 -0.04 2.34 2.24 2dguA4 GLU 415 HG3 -0.00 0.11 -0.03 -0.04 2.34 2.38 2dguA4 ARG 416 H -0.00 0.24 0.14 -0.55 8.46 8.29 2dguA4 ARG 416 HA -0.00 0.17 0.93 -0.75 4.34 4.68 2dguA4 ARG 416 HB2 -0.00 -0.02 0.03 -0.04 1.90 1.88 2dguA4 ARG 416 HB3 -0.00 0.02 -0.09 -0.04 1.80 1.70 2dguA4 ARG 416 HG2 -0.00 0.09 0.01 -0.04 1.67 1.73 2dguA4 ARG 416 HG3 -0.00 -0.05 -0.26 -0.04 1.67 1.33 2dguA4 ARG 416 HD2 -0.00 0.01 -0.05 -0.04 3.22 3.13 2dguA4 ARG 416 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.14 2dguA4 LYS 417 H -0.00 0.22 0.12 -0.55 8.42 8.21 2dguA4 LYS 417 HA -0.00 0.18 1.01 -0.75 4.32 4.76 2dguA4 LYS 417 HB2 -0.00 -0.01 -0.08 -0.04 1.87 1.73 2dguA4 LYS 417 HB3 -0.00 -0.00 0.12 -0.04 1.79 1.87 2dguA4 LYS 417 HG2 -0.00 0.04 0.06 -0.04 1.46 1.51 2dguA4 LYS 417 HG3 -0.00 -0.01 -0.02 -0.04 1.46 1.38 2dguA4 LYS 417 HD2 -0.00 -0.03 -0.14 -0.04 1.69 1.48 2dguA4 LYS 417 HD3 -0.00 0.04 -0.45 -0.04 1.68 1.23 2dguA4 LYS 417 HE2 -0.00 -0.02 -0.11 -0.04 2.99 2.82 2dguA4 LYS 417 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.91 2dguA4 ALA 418 H -0.00 0.28 0.19 -0.55 8.40 8.33 2dguA4 ALA 418 HA -0.00 0.15 0.64 -0.75 4.34 4.38 2dguA4 ALA 418 HB3 -0.00 0.00 -0.08 -0.04 1.41 1.29 2dguA4 GLN 419 H -0.00 0.29 0.21 -0.55 8.47 8.43 2dguA4 GLN 419 HA -0.00 0.08 0.47 -0.75 4.36 4.15 2dguA4 GLN 419 HB2 -0.00 0.00 0.14 -0.04 2.15 2.25 2dguA4 GLN 419 HB3 -0.00 0.18 -0.13 -0.04 2.02 2.03 2dguA4 GLN 419 HG2 -0.00 0.01 -0.29 -0.04 2.40 2.08 2dguA4 GLN 419 HG3 -0.00 0.02 -0.12 -0.04 2.39 2.25 2dguA4 GLN 419 HE21 -0.00 0.01 -0.04 -0.04 6.97 6.90 2dguA4 GLN 419 HE22 -0.00 0.04 -0.05 -0.04 7.69 7.64 2dguA4 ARG 420 H -0.00 0.28 0.21 -0.55 8.46 8.40 2dguA4 ARG 420 HA -0.00 0.13 0.59 -0.75 4.34 4.30 2dguA4 ARG 420 HB2 -0.00 0.11 -0.13 -0.04 1.90 1.84 2dguA4 ARG 420 HB3 -0.00 -0.03 -0.11 -0.04 1.80 1.62 2dguA4 ARG 420 HG2 -0.00 0.08 -0.20 -0.04 1.67 1.51 2dguA4 ARG 420 HG3 -0.00 -0.03 0.14 -0.04 1.67 1.74 2dguA4 ARG 420 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 2dguA4 ARG 420 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2dguA4 GLN 421 H -0.00 0.19 0.13 -0.55 8.47 8.25 2dguA4 GLN 421 HA -0.00 0.14 0.99 -0.75 4.36 4.73 2dguA4 GLN 421 HB2 -0.00 -0.04 0.05 -0.04 2.15 2.12 2dguA4 GLN 421 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 2dguA4 GLN 421 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.36 2dguA4 GLN 421 HG3 -0.00 0.12 0.05 -0.04 2.39 2.52 2dguA4 GLN 421 HE21 -0.00 0.03 0.05 -0.04 6.97 7.01 2dguA4 GLN 421 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 2dguA4 ALA 422 H -0.00 0.13 0.16 -0.55 8.40 8.14 2dguA4 ALA 422 HA -0.00 0.13 0.63 -0.75 4.34 4.35 2dguA4 ALA 422 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 2dguA4 ALA 423 H -0.00 0.22 0.22 -0.55 8.40 8.29 2dguA4 ALA 423 HA -0.00 0.12 0.59 -0.75 4.34 4.29 2dguA4 ALA 423 HB3 -0.00 0.03 0.01 -0.04 1.41 1.42 2dguA4 SER 424 H -0.00 0.23 0.21 -0.55 8.46 8.35 2dguA4 SER 424 HA -0.00 0.19 0.79 -0.75 4.49 4.72 2dguA4 SER 424 HB2 -0.00 -0.01 -0.19 -0.04 3.95 3.71 2dguA4 SER 424 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.87 2dguA4 GLY 425 H -0.00 0.13 0.11 -0.55 8.43 8.13 2dguA4 GLY 425 HA2 -0.00 0.01 0.38 -0.51 4.01 3.89 2dguA4 GLY 425 HA3 -0.00 0.18 0.61 -0.51 4.01 4.29 2dguA4 PRO 426 HA -0.00 0.03 0.45 -0.51 4.44 4.41 2dguA4 PRO 426 HB2 -0.00 0.01 -0.03 -0.04 2.28 2.22 2dguA4 PRO 426 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2dguA4 PRO 426 HG2 -0.00 0.09 -0.02 -0.04 2.03 2.06 2dguA4 PRO 426 HG3 -0.00 0.05 0.05 -0.04 2.03 2.08 2dguA4 PRO 426 HD2 -0.00 0.15 0.21 -0.04 3.68 4.00 2dguA4 PRO 426 HD3 -0.00 0.10 0.16 -0.04 3.65 3.87 2dguA4 SER 427 H -0.00 -0.01 0.15 -0.55 8.46 8.05 2dguA4 SER 427 HA -0.00 0.30 0.90 -0.75 4.49 4.94 2dguA4 SER 427 HB2 -0.00 -0.11 0.17 -0.04 3.95 3.96 2dguA4 SER 427 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.88 2dguA4 SER 428 H -0.00 0.06 0.17 -0.55 8.46 8.14 2dguA4 SER 428 HA -0.00 0.03 0.34 -0.75 4.49 4.10 2dguA4 SER 428 HB2 -0.00 0.12 -0.37 -0.04 3.95 3.67 2dguA4 SER 428 HB3 -0.00 0.05 0.24 -0.04 3.93 4.18 2dguA4 GLY 429 H -0.00 -0.01 -0.27 -0.55 8.43 7.61 2dguA4 GLY 429 HA2 -0.00 0.02 0.11 -0.51 4.01 3.63 2dguA4 GLY 429 HA3 -0.00 0.06 0.12 -0.51 4.01 3.68