============================================================================= 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 20.688 -9.400 -17.727 -99.200 -91.000 PHE 32 1.000 23.195 -5.353 -7.272 -99.200 -91.000 PHE 35 1.000 25.990 -0.119 -3.983 -99.200 -91.000 TYR 47 0.840 19.611 -14.574 -17.275 -99.200 -91.000 PHE 49 1.000 16.162 -9.659 -15.465 -99.200 -91.000 HIS 51 0.900 12.241 -5.887 -10.416 -99.200 -91.000 PHE 52 1.000 18.945 -0.895 -6.819 -99.200 -91.000 PHE 79 1.000 20.682 2.014 -15.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dguA12 GLY 327 HA2 0.01 -0.10 0.21 -0.51 4.01 3.61 2dguA12 GLY 327 HA3 0.01 -0.04 0.12 -0.51 4.01 3.59 2dguA12 SER 328 H 0.01 0.16 0.08 -0.55 8.46 8.16 2dguA12 SER 328 HA 0.00 0.16 0.74 -0.75 4.49 4.64 2dguA12 SER 328 HB2 -0.00 -0.07 -0.08 -0.04 3.95 3.76 2dguA12 SER 328 HB3 -0.00 0.16 -0.16 -0.04 3.93 3.89 2dguA12 SER 329 H 0.00 0.29 0.02 -0.55 8.46 8.23 2dguA12 SER 329 HA 0.00 0.03 0.66 -0.75 4.49 4.44 2dguA12 SER 329 HB2 0.00 0.06 -0.24 -0.04 3.95 3.73 2dguA12 SER 329 HB3 0.00 0.03 0.03 -0.04 3.93 3.95 2dguA12 GLY 330 H 0.00 0.08 0.07 -0.55 8.43 8.04 2dguA12 GLY 330 HA2 0.00 0.03 0.33 -0.51 4.01 3.86 2dguA12 GLY 330 HA3 0.00 0.22 0.83 -0.51 4.01 4.55 2dguA12 SER 331 H 0.00 0.04 0.09 -0.55 8.46 8.05 2dguA12 SER 331 HA 0.01 0.08 0.48 -0.75 4.49 4.30 2dguA12 SER 331 HB2 0.01 -0.05 -0.03 -0.04 3.95 3.84 2dguA12 SER 331 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 2dguA12 SER 332 H 0.01 0.12 0.18 -0.55 8.46 8.22 2dguA12 SER 332 HA 0.01 0.13 0.37 -0.75 4.49 4.25 2dguA12 SER 332 HB2 0.01 0.04 0.15 -0.04 3.95 4.12 2dguA12 SER 332 HB3 0.02 -0.13 0.04 -0.04 3.93 3.82 2dguA12 GLY 333 H 0.02 -0.02 -0.06 -0.55 8.43 7.82 2dguA12 GLY 333 HA2 -0.01 -0.09 0.26 -0.51 4.01 3.66 2dguA12 GLY 333 HA3 -0.01 0.19 0.43 -0.51 4.01 4.12 2dguA12 MET 334 H -0.00 -0.01 0.08 -0.55 8.47 7.99 2dguA12 MET 334 HA -0.01 0.27 0.85 -0.75 4.52 4.88 2dguA12 MET 334 HB2 0.05 -0.07 0.15 -0.04 2.15 2.23 2dguA12 MET 334 HB3 0.01 0.05 -0.01 -0.04 2.03 2.05 2dguA12 MET 334 HG2 0.02 -0.06 -0.29 -0.04 2.63 2.26 2dguA12 MET 334 HG3 0.04 0.00 -0.02 -0.04 2.56 2.54 2dguA12 MET 334 HE3 0.01 -0.00 -0.05 -0.04 2.10 2.01 2dguA12 ALA 335 H -0.12 0.06 0.12 -0.55 8.40 7.92 2dguA12 ALA 335 HA -0.11 0.12 0.57 -0.75 4.34 4.17 2dguA12 ALA 335 HB3 -0.11 0.06 -0.09 -0.04 1.41 1.23 2dguA12 LYS 336 H -0.14 0.19 0.07 -0.55 8.42 7.99 2dguA12 LYS 336 HA -0.27 0.05 0.57 -0.75 4.32 3.90 2dguA12 LYS 336 HB2 -0.09 -0.02 0.02 -0.04 1.87 1.74 2dguA12 LYS 336 HB3 -0.10 0.01 0.08 -0.04 1.79 1.74 2dguA12 LYS 336 HG2 -0.08 -0.02 0.18 -0.04 1.46 1.49 2dguA12 LYS 336 HG3 -0.07 0.01 0.14 -0.04 1.46 1.50 2dguA12 LYS 336 HD2 -0.05 0.01 0.03 -0.04 1.69 1.64 2dguA12 LYS 336 HD3 -0.04 0.03 0.04 -0.04 1.68 1.67 2dguA12 LYS 336 HE2 -0.04 -0.04 -0.00 -0.04 2.99 2.87 2dguA12 LYS 336 HE3 -0.02 0.02 0.01 -0.04 2.99 2.95 2dguA12 VAL 337 H -0.60 0.27 0.29 -0.55 8.24 7.64 2dguA12 VAL 337 HA -0.11 0.13 0.89 -0.75 4.13 4.29 2dguA12 VAL 337 HB -0.56 -0.03 0.05 -0.04 2.12 1.54 2dguA12 VAL 337 HG13 0.12 0.02 -0.07 -0.04 0.97 1.00 2dguA12 VAL 337 HG23 -0.14 0.01 -0.38 -0.04 0.95 0.40 2dguA12 LYS 338 H 0.02 0.15 0.14 -0.55 8.42 8.18 2dguA12 LYS 338 HA 0.07 0.16 0.75 -0.75 4.32 4.55 2dguA12 LYS 338 HB2 0.17 0.11 -0.08 -0.04 1.87 2.02 2dguA12 LYS 338 HB3 0.08 -0.09 -0.17 -0.04 1.79 1.56 2dguA12 LYS 338 HG2 0.07 -0.03 0.09 -0.04 1.46 1.55 2dguA12 LYS 338 HG3 0.11 -0.01 -0.05 -0.04 1.46 1.47 2dguA12 LYS 338 HD2 0.14 0.26 -0.06 -0.04 1.69 1.99 2dguA12 LYS 338 HD3 0.08 -0.04 -0.07 -0.04 1.68 1.62 2dguA12 LYS 338 HE2 0.10 0.02 -0.03 -0.04 2.99 3.04 2dguA12 LYS 338 HE3 0.10 -0.01 -0.01 -0.04 2.99 3.03 2dguA12 VAL 339 H 0.08 -0.00 0.07 -0.55 8.24 7.84 2dguA12 VAL 339 HA 0.02 0.27 0.70 -0.75 4.13 4.36 2dguA12 VAL 339 HB 0.07 0.03 0.08 -0.04 2.12 2.26 2dguA12 VAL 339 HG13 -0.01 -0.00 -0.26 -0.04 0.97 0.65 2dguA12 VAL 339 HG23 -0.17 -0.02 -0.01 -0.04 0.95 0.72 2dguA12 LEU 340 H 0.07 0.75 0.38 -0.55 8.37 9.03 2dguA12 LEU 340 HA 0.03 0.11 0.82 -0.75 4.35 4.55 2dguA12 LEU 340 HB2 0.01 -0.02 0.17 -0.04 1.64 1.76 2dguA12 LEU 340 HB3 -0.04 -0.01 -0.10 -0.04 1.64 1.45 2dguA12 LEU 340 HG -0.06 0.15 -0.11 -0.04 1.64 1.58 2dguA12 LEU 340 HD13 -0.09 -0.01 -0.13 -0.04 0.93 0.66 2dguA12 LEU 340 HD23 -0.14 -0.00 -0.29 -0.04 0.89 0.41 2dguA12 PHE 341 H 0.04 0.40 0.19 -0.55 8.34 8.41 2dguA12 PHE 341 HA -0.57 0.15 0.89 -0.75 4.62 4.33 2dguA12 PHE 341 HB2 -0.35 -0.06 0.12 -0.04 3.15 2.81 2dguA12 PHE 341 HB3 -0.20 0.21 0.30 -0.04 3.06 3.33 2dguA12 PHE 341 HD2 -0.83 -0.03 -0.06 -0.04 7.28 6.32 2dguA12 PHE 341 HE2 -0.24 -0.03 -0.10 -0.04 7.38 6.97 2dguA12 PHE 341 HZ -0.69 -0.06 -0.06 -0.04 7.32 6.47 2dguA12 VAL 342 H -0.58 0.55 0.41 -0.55 8.24 8.07 2dguA12 VAL 342 HA -0.21 0.42 1.02 -0.75 4.13 4.60 2dguA12 VAL 342 HB -0.24 -0.07 0.02 -0.04 2.12 1.78 2dguA12 VAL 342 HG13 0.01 0.00 -0.15 -0.04 0.97 0.78 2dguA12 VAL 342 HG23 -0.20 -0.03 -0.23 -0.04 0.95 0.44 2dguA12 ARG 343 H -0.14 0.47 0.35 -0.55 8.46 8.59 2dguA12 ARG 343 HA -0.11 0.06 0.88 -0.75 4.34 4.42 2dguA12 ARG 343 HB2 0.01 -0.06 0.09 -0.04 1.90 1.90 2dguA12 ARG 343 HB3 -0.21 0.02 -0.06 -0.04 1.80 1.51 2dguA12 ARG 343 HG2 -0.00 0.16 -0.01 -0.04 1.67 1.77 2dguA12 ARG 343 HG3 -0.00 -0.05 0.02 -0.04 1.67 1.59 2dguA12 ARG 343 HD2 0.23 -0.02 -0.06 -0.04 3.22 3.33 2dguA12 ARG 343 HD3 0.10 0.03 -0.07 -0.04 3.22 3.24 2dguA12 ASN 344 H 0.03 0.09 0.06 -0.55 8.53 8.17 2dguA12 ASN 344 HA 0.02 0.04 0.27 -0.75 4.76 4.34 2dguA12 ASN 344 HB2 0.01 -0.09 -0.31 -0.04 2.88 2.45 2dguA12 ASN 344 HB3 0.01 0.11 0.29 -0.04 2.79 3.15 2dguA12 ASN 344 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 2dguA12 ASN 344 HD22 0.02 -0.06 -0.02 -0.04 7.74 7.64 2dguA12 LEU 345 H 0.01 0.11 -0.01 -0.55 8.37 7.94 2dguA12 LEU 345 HA 0.01 0.06 0.57 -0.75 4.35 4.24 2dguA12 LEU 345 HB2 -0.01 0.22 0.15 -0.04 1.64 1.95 2dguA12 LEU 345 HB3 -0.00 -0.11 -0.01 -0.04 1.64 1.48 2dguA12 LEU 345 HG -0.03 -0.09 -0.02 -0.04 1.64 1.46 2dguA12 LEU 345 HD13 -0.05 0.01 -0.27 -0.04 0.93 0.58 2dguA12 LEU 345 HD23 -0.01 -0.02 -0.25 -0.04 0.89 0.57 2dguA12 ALA 346 H 0.01 0.11 0.13 -0.55 8.40 8.11 2dguA12 ALA 346 HA 0.01 0.14 0.35 -0.75 4.34 4.08 2dguA12 ALA 346 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 2dguA12 ASN 347 H 0.01 0.19 0.15 -0.55 8.53 8.34 2dguA12 ASN 347 HA 0.00 0.24 0.63 -0.75 4.76 4.87 2dguA12 ASN 347 HB2 0.00 -0.01 0.12 -0.04 2.88 2.95 2dguA12 ASN 347 HB3 0.00 0.02 0.18 -0.04 2.79 2.95 2dguA12 ASN 347 HD21 0.00 -0.01 0.07 -0.04 7.03 7.05 2dguA12 ASN 347 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 2dguA12 THR 348 H 0.01 -0.02 -0.48 -0.55 8.28 7.24 2dguA12 THR 348 HA 0.00 0.25 0.84 -0.75 4.39 4.73 2dguA12 THR 348 HB 0.01 -0.01 0.14 -0.04 4.32 4.42 2dguA12 THR 348 HG23 0.00 0.04 -0.17 -0.04 1.22 1.05 2dguA12 VAL 349 H 0.00 0.24 -0.28 -0.55 8.24 7.65 2dguA12 VAL 349 HA 0.01 0.08 0.65 -0.75 4.13 4.12 2dguA12 VAL 349 HB 0.00 0.20 -0.04 -0.04 2.12 2.24 2dguA12 VAL 349 HG13 0.02 -0.03 -0.12 -0.04 0.97 0.80 2dguA12 VAL 349 HG23 0.02 -0.06 -0.06 -0.04 0.95 0.81 2dguA12 THR 350 H 0.02 0.15 0.16 -0.55 8.28 8.05 2dguA12 THR 350 HA -0.00 0.27 0.56 -0.75 4.39 4.47 2dguA12 THR 350 HB -0.00 -0.10 0.15 -0.04 4.32 4.33 2dguA12 THR 350 HG23 -0.00 0.07 -0.32 -0.04 1.22 0.92 2dguA12 GLU 351 H -0.00 0.28 0.14 -0.55 8.60 8.46 2dguA12 GLU 351 HA -0.00 0.10 0.34 -0.75 4.29 3.98 2dguA12 GLU 351 HB2 -0.00 0.00 0.13 -0.04 2.09 2.18 2dguA12 GLU 351 HB3 -0.00 0.09 0.04 -0.04 1.99 2.07 2dguA12 GLU 351 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.24 2dguA12 GLU 351 HG3 -0.01 -0.02 0.08 -0.04 2.34 2.36 2dguA12 GLU 352 H 0.00 0.11 -0.20 -0.55 8.60 7.97 2dguA12 GLU 352 HA 0.01 0.12 0.44 -0.75 4.29 4.10 2dguA12 GLU 352 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 2dguA12 GLU 352 HB3 0.01 0.05 -0.03 -0.04 1.99 1.97 2dguA12 GLU 352 HG2 0.00 0.06 -0.01 -0.04 2.34 2.35 2dguA12 GLU 352 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 2dguA12 ILE 353 H 0.02 0.08 -0.29 -0.55 8.25 7.51 2dguA12 ILE 353 HA 0.04 0.10 0.41 -0.75 4.18 3.97 2dguA12 ILE 353 HB 0.03 -0.08 0.14 -0.04 1.89 1.94 2dguA12 ILE 353 HG12 0.02 0.06 0.02 -0.04 1.49 1.55 2dguA12 ILE 353 HG13 0.02 -0.11 0.01 -0.04 1.21 1.09 2dguA12 ILE 353 HG23 0.05 0.02 -0.07 -0.04 0.93 0.89 2dguA12 ILE 353 HD13 0.01 -0.01 0.08 -0.04 0.88 0.92 2dguA12 LEU 354 H 0.04 0.29 -0.39 -0.55 8.37 7.77 2dguA12 LEU 354 HA 0.21 0.09 0.41 -0.75 4.35 4.30 2dguA12 LEU 354 HB2 -0.00 0.12 0.06 -0.04 1.64 1.78 2dguA12 LEU 354 HB3 -0.09 -0.01 -0.05 -0.04 1.64 1.45 2dguA12 LEU 354 HG 0.02 0.16 -0.09 -0.04 1.64 1.69 2dguA12 LEU 354 HD13 -0.04 -0.03 -0.24 -0.04 0.93 0.58 2dguA12 LEU 354 HD23 0.02 0.00 -0.12 -0.04 0.89 0.74 2dguA12 GLU 355 H 0.05 0.29 -0.34 -0.55 8.60 8.05 2dguA12 GLU 355 HA 0.04 0.11 0.39 -0.75 4.29 4.07 2dguA12 GLU 355 HB2 0.02 0.08 0.22 -0.04 2.09 2.37 2dguA12 GLU 355 HB3 0.01 0.01 -0.02 -0.04 1.99 1.95 2dguA12 GLU 355 HG2 -0.02 -0.02 -0.10 -0.04 2.34 2.17 2dguA12 GLU 355 HG3 0.00 0.18 0.03 -0.04 2.34 2.51 2dguA12 LYS 356 H 0.03 0.37 0.07 -0.55 8.42 8.34 2dguA12 LYS 356 HA 0.01 0.02 0.31 -0.75 4.32 3.91 2dguA12 LYS 356 HB2 0.02 0.04 0.08 -0.04 1.87 1.97 2dguA12 LYS 356 HB3 0.00 0.02 0.02 -0.04 1.79 1.79 2dguA12 LYS 356 HG2 0.00 0.00 0.05 -0.04 1.46 1.48 2dguA12 LYS 356 HG3 0.01 -0.00 0.11 -0.04 1.46 1.54 2dguA12 LYS 356 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 2dguA12 LYS 356 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 2dguA12 LYS 356 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2dguA12 LYS 356 HE3 0.01 -0.00 -0.11 -0.04 2.99 2.85 2dguA12 ALA 357 H 0.11 0.16 -0.85 -0.55 8.40 7.27 2dguA12 ALA 357 HA 0.01 0.05 0.50 -0.75 4.34 4.14 2dguA12 ALA 357 HB3 0.15 0.03 0.08 -0.04 1.41 1.63 2dguA12 PHE 358 H 0.40 0.49 -0.05 -0.55 8.34 8.62 2dguA12 PHE 358 HA 0.48 0.06 0.63 -0.75 4.62 5.04 2dguA12 PHE 358 HB2 0.03 0.24 0.21 -0.04 3.15 3.59 2dguA12 PHE 358 HB3 0.13 -0.08 0.18 -0.04 3.06 3.25 2dguA12 PHE 358 HD2 0.28 0.06 0.05 -0.04 7.28 7.63 2dguA12 PHE 358 HE2 0.02 -0.03 -0.09 -0.04 7.38 7.23 2dguA12 PHE 358 HZ -0.00 -0.03 -0.11 -0.04 7.32 7.13 2dguA12 SER 359 H 0.12 0.14 -0.89 -0.55 8.46 7.28 2dguA12 SER 359 HA 0.03 0.24 0.75 -0.75 4.49 4.76 2dguA12 SER 359 HB2 0.01 -0.08 -0.11 -0.04 3.95 3.73 2dguA12 SER 359 HB3 0.02 -0.02 -0.35 -0.04 3.93 3.54 2dguA12 GLN 360 H -0.05 0.34 0.01 -0.55 8.47 8.23 2dguA12 GLN 360 HA -0.07 -0.02 0.27 -0.75 4.36 3.78 2dguA12 GLN 360 HB2 -0.26 -0.02 0.01 -0.04 2.15 1.85 2dguA12 GLN 360 HB3 -0.17 0.02 0.15 -0.04 2.02 1.98 2dguA12 GLN 360 HG2 -0.36 0.18 0.10 -0.04 2.40 2.29 2dguA12 GLN 360 HG3 -1.12 -0.02 -0.09 -0.04 2.39 1.11 2dguA12 GLN 360 HE21 -0.23 0.35 0.22 -0.04 6.97 7.27 2dguA12 GLN 360 HE22 -0.20 -0.09 0.05 -0.04 7.69 7.41 2dguA12 PHE 361 H -0.08 0.04 -0.70 -0.55 8.34 7.06 2dguA12 PHE 361 HA 0.05 0.01 0.36 -0.75 4.62 4.28 2dguA12 PHE 361 HB2 0.24 0.05 0.05 -0.04 3.15 3.45 2dguA12 PHE 361 HB3 0.11 -0.07 0.00 -0.04 3.06 3.06 2dguA12 PHE 361 HD2 0.01 -0.01 -0.04 -0.04 7.28 7.20 2dguA12 PHE 361 HE2 -0.18 0.04 -0.06 -0.04 7.38 7.14 2dguA12 PHE 361 HZ -0.12 0.04 -0.16 -0.04 7.32 7.04 2dguA12 GLY 362 H 0.41 0.25 0.01 -0.55 8.43 8.56 2dguA12 GLY 362 HA2 0.16 0.14 0.73 -0.51 4.01 4.53 2dguA12 GLY 362 HA3 0.28 -0.16 0.32 -0.51 4.01 3.94 2dguA12 LYS 363 H 0.11 0.06 0.15 -0.55 8.42 8.18 2dguA12 LYS 363 HA 0.03 0.06 0.44 -0.75 4.32 4.09 2dguA12 LYS 363 HB2 0.05 0.03 0.14 -0.04 1.87 2.05 2dguA12 LYS 363 HB3 0.07 -0.12 0.15 -0.04 1.79 1.86 2dguA12 LYS 363 HG2 0.03 -0.04 -0.17 -0.04 1.46 1.25 2dguA12 LYS 363 HG3 0.01 0.06 0.06 -0.04 1.46 1.55 2dguA12 LYS 363 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 2dguA12 LYS 363 HD3 0.03 -0.00 0.03 -0.04 1.68 1.69 2dguA12 LYS 363 HE2 0.03 0.00 0.00 -0.04 2.99 2.99 2dguA12 LYS 363 HE3 0.04 -0.07 -0.00 -0.04 2.99 2.92 2dguA12 LEU 364 H -0.04 0.11 0.25 -0.55 8.37 8.14 2dguA12 LEU 364 HA -0.27 0.05 0.93 -0.75 4.35 4.31 2dguA12 LEU 364 HB2 -0.10 -0.07 0.05 -0.04 1.64 1.49 2dguA12 LEU 364 HB3 -0.17 -0.01 0.05 -0.04 1.64 1.47 2dguA12 LEU 364 HG -0.24 0.22 0.01 -0.04 1.64 1.59 2dguA12 LEU 364 HD13 -0.05 -0.04 -0.20 -0.04 0.93 0.60 2dguA12 LEU 364 HD23 -1.18 0.00 -0.04 -0.04 0.89 -0.36 2dguA12 GLU 365 H -0.04 0.69 0.26 -0.55 8.60 8.96 2dguA12 GLU 365 HA 0.01 0.18 0.80 -0.75 4.29 4.52 2dguA12 GLU 365 HB2 0.08 -0.04 -0.48 -0.04 2.09 1.61 2dguA12 GLU 365 HB3 0.09 -0.04 -0.21 -0.04 1.99 1.79 2dguA12 GLU 365 HG2 0.04 -0.01 -0.13 -0.04 2.34 2.20 2dguA12 GLU 365 HG3 0.00 -0.00 -0.05 -0.04 2.34 2.25 2dguA12 ARG 366 H 0.04 0.38 0.27 -0.55 8.46 8.59 2dguA12 ARG 366 HA -0.02 0.09 0.38 -0.75 4.34 4.04 2dguA12 ARG 366 HB2 -0.08 -0.04 0.10 -0.04 1.90 1.84 2dguA12 ARG 366 HB3 -0.08 0.26 -0.09 -0.04 1.80 1.86 2dguA12 ARG 366 HG2 -0.21 -0.06 -0.25 -0.04 1.67 1.11 2dguA12 ARG 366 HG3 -0.29 -0.05 -0.31 -0.04 1.67 0.98 2dguA12 ARG 366 HD2 -0.84 -0.02 -0.13 -0.04 3.22 2.20 2dguA12 ARG 366 HD3 -0.24 0.02 -0.10 -0.04 3.22 2.85 2dguA12 VAL 367 H -0.01 0.24 0.15 -0.55 8.24 8.08 2dguA12 VAL 367 HA 0.10 0.23 1.01 -0.75 4.13 4.71 2dguA12 VAL 367 HB -0.00 -0.04 0.09 -0.04 2.12 2.13 2dguA12 VAL 367 HG13 -0.01 -0.03 -0.12 -0.04 0.97 0.77 2dguA12 VAL 367 HG23 -0.03 -0.00 -0.20 -0.04 0.95 0.68 2dguA12 LYS 368 H 0.16 0.65 0.26 -0.55 8.42 8.94 2dguA12 LYS 368 HA 0.03 0.16 1.04 -0.75 4.32 4.80 2dguA12 LYS 368 HB2 0.07 -0.03 -0.03 -0.04 1.87 1.84 2dguA12 LYS 368 HB3 0.11 -0.05 0.19 -0.04 1.79 2.00 2dguA12 LYS 368 HG2 -0.01 0.02 0.07 -0.04 1.46 1.50 2dguA12 LYS 368 HG3 -0.03 -0.01 -0.01 -0.04 1.46 1.37 2dguA12 LYS 368 HD2 -0.03 -0.10 -0.16 -0.04 1.69 1.37 2dguA12 LYS 368 HD3 0.00 0.30 -0.29 -0.04 1.68 1.65 2dguA12 LYS 368 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.83 2dguA12 LYS 368 HE3 -0.04 -0.03 -0.05 -0.04 2.99 2.83 2dguA12 LYS 369 H 0.01 0.14 0.12 -0.55 8.42 8.14 2dguA12 LYS 369 HA 0.01 0.04 0.69 -0.75 4.32 4.30 2dguA12 LYS 369 HB2 -0.01 -0.14 -0.01 -0.04 1.87 1.67 2dguA12 LYS 369 HB3 -0.02 0.01 0.03 -0.04 1.79 1.76 2dguA12 LYS 369 HG2 -0.05 0.22 -0.12 -0.04 1.46 1.47 2dguA12 LYS 369 HG3 -0.05 0.04 -0.05 -0.04 1.46 1.36 2dguA12 LYS 369 HD2 -0.02 -0.07 -0.32 -0.04 1.69 1.23 2dguA12 LYS 369 HD3 -0.02 -0.23 -0.09 -0.04 1.68 1.30 2dguA12 LYS 369 HE2 -0.03 0.13 -0.18 -0.04 2.99 2.87 2dguA12 LYS 369 HE3 -0.01 0.08 -0.49 -0.04 2.99 2.52 2dguA12 LEU 370 H -0.11 0.58 0.30 -0.55 8.37 8.60 2dguA12 LEU 370 HA -0.12 0.17 0.82 -0.75 4.35 4.47 2dguA12 LEU 370 HB2 -0.54 0.14 -0.14 -0.04 1.64 1.06 2dguA12 LEU 370 HB3 -0.57 -0.23 0.13 -0.04 1.64 0.93 2dguA12 LEU 370 HG -0.05 0.07 -0.07 -0.04 1.64 1.55 2dguA12 LEU 370 HD13 0.18 -0.00 -0.39 -0.04 0.93 0.68 2dguA12 LEU 370 HD23 0.17 -0.01 -0.06 -0.04 0.89 0.95 2dguA12 LYS 371 H -0.24 0.10 0.12 -0.55 8.42 7.84 2dguA12 LYS 371 HA -0.08 0.07 0.36 -0.75 4.32 3.92 2dguA12 LYS 371 HB2 -0.08 0.01 0.19 -0.04 1.87 1.94 2dguA12 LYS 371 HB3 -0.09 -0.17 0.17 -0.04 1.79 1.67 2dguA12 LYS 371 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 2dguA12 LYS 371 HG3 -0.01 0.06 -0.05 -0.04 1.46 1.42 2dguA12 LYS 371 HD2 -0.03 0.01 0.06 -0.04 1.69 1.70 2dguA12 LYS 371 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.67 2dguA12 LYS 371 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2dguA12 LYS 371 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 2dguA12 ASP 372 H -0.25 -0.13 -0.02 -0.55 8.40 7.46 2dguA12 ASP 372 HA -0.03 0.33 0.99 -0.75 4.63 5.17 2dguA12 ASP 372 HB2 0.16 -0.08 0.08 -0.04 2.71 2.83 2dguA12 ASP 372 HB3 0.05 0.04 0.10 -0.04 2.70 2.85 2dguA12 TYR 373 H -0.32 -0.13 0.08 -0.55 8.29 7.36 2dguA12 TYR 373 HA -0.16 0.12 0.81 -0.75 4.56 4.57 2dguA12 TYR 373 HB2 -0.66 0.25 0.26 -0.04 3.06 2.87 2dguA12 TYR 373 HB3 -0.21 -0.12 0.19 -0.04 2.98 2.79 2dguA12 TYR 373 HD2 0.08 0.02 -0.04 -0.04 7.15 7.17 2dguA12 TYR 373 HE2 0.30 0.03 -0.02 -0.04 6.85 7.13 2dguA12 ALA 374 H -0.26 0.90 0.43 -0.55 8.40 8.92 2dguA12 ALA 374 HA 0.11 0.12 0.68 -0.75 4.34 4.49 2dguA12 ALA 374 HB3 -0.05 0.01 -0.14 -0.04 1.41 1.19 2dguA12 PHE 375 H 0.27 0.71 0.28 -0.55 8.34 9.05 2dguA12 PHE 375 HA -0.06 0.27 1.13 -0.75 4.62 5.21 2dguA12 PHE 375 HB2 0.10 -0.01 0.16 -0.04 3.15 3.36 2dguA12 PHE 375 HB3 -0.05 -0.01 -0.07 -0.04 3.06 2.89 2dguA12 PHE 375 HD2 0.09 -0.02 -0.19 -0.04 7.28 7.12 2dguA12 PHE 375 HE2 0.37 -0.01 -0.10 -0.04 7.38 7.60 2dguA12 PHE 375 HZ 0.36 -0.00 -0.06 -0.04 7.32 7.57 2dguA12 ILE 376 H -0.09 0.79 0.34 -0.55 8.25 8.74 2dguA12 ILE 376 HA -0.04 0.12 1.01 -0.75 4.18 4.52 2dguA12 ILE 376 HB -0.06 -0.06 0.22 -0.04 1.89 1.95 2dguA12 ILE 376 HG12 -0.43 0.00 -0.07 -0.04 1.49 0.95 2dguA12 ILE 376 HG13 -1.56 0.03 -0.04 -0.04 1.21 -0.40 2dguA12 ILE 376 HG23 -0.20 0.02 -0.08 -0.04 0.93 0.63 2dguA12 ILE 376 HD13 -0.45 0.03 -0.14 -0.04 0.88 0.27 2dguA12 HIS 377 H 0.17 0.59 0.35 -0.55 8.41 8.98 2dguA12 HIS 377 HA 0.18 0.07 0.73 -0.75 4.63 4.86 2dguA12 HIS 377 HB2 0.02 0.05 0.19 -0.04 3.26 3.48 2dguA12 HIS 377 HB3 0.06 0.03 -0.06 -0.04 3.20 3.19 2dguA12 HIS 377 HD2 0.07 0.03 -0.23 -0.04 6.97 6.80 2dguA12 HIS 377 HE1 0.04 0.04 -0.07 -0.04 7.75 7.72 2dguA12 PHE 378 H 0.35 0.24 0.06 -0.55 8.34 8.44 2dguA12 PHE 378 HA 0.10 0.12 0.99 -0.75 4.62 5.07 2dguA12 PHE 378 HB2 0.09 0.16 0.15 -0.04 3.15 3.51 2dguA12 PHE 378 HB3 0.09 -0.07 0.02 -0.04 3.06 3.06 2dguA12 PHE 378 HD2 0.09 -0.04 -0.23 -0.04 7.28 7.06 2dguA12 PHE 378 HE2 0.17 -0.05 -0.03 -0.04 7.38 7.43 2dguA12 PHE 378 HZ 0.41 -0.05 0.08 -0.04 7.32 7.73 2dguA12 ASP 379 H 0.13 0.59 0.21 -0.55 8.40 8.79 2dguA12 ASP 379 HA 0.09 0.06 0.31 -0.75 4.63 4.34 2dguA12 ASP 379 HB2 0.06 0.07 -0.21 -0.04 2.71 2.59 2dguA12 ASP 379 HB3 0.10 -0.02 0.03 -0.04 2.70 2.77 2dguA12 GLU 380 H 0.21 0.14 -0.16 -0.55 8.60 8.24 2dguA12 GLU 380 HA 0.08 0.27 0.84 -0.75 4.29 4.74 2dguA12 GLU 380 HB2 0.11 -0.05 0.05 -0.04 2.09 2.16 2dguA12 GLU 380 HB3 0.07 -0.16 0.09 -0.04 1.99 1.94 2dguA12 GLU 380 HG2 0.07 0.16 -0.39 -0.04 2.34 2.14 2dguA12 GLU 380 HG3 0.06 0.02 -0.05 -0.04 2.34 2.34 2dguA12 ARG 381 H 0.05 0.22 0.10 -0.55 8.46 8.28 2dguA12 ARG 381 HA 0.03 0.14 0.30 -0.75 4.34 4.05 2dguA12 ARG 381 HB2 -0.01 0.05 -0.03 -0.04 1.90 1.88 2dguA12 ARG 381 HB3 -0.00 -0.01 0.05 -0.04 1.80 1.80 2dguA12 ARG 381 HG2 -0.08 0.11 -0.04 -0.04 1.67 1.63 2dguA12 ARG 381 HG3 -0.08 -0.03 -0.10 -0.04 1.67 1.41 2dguA12 ARG 381 HD2 -0.01 0.01 -0.63 -0.04 3.22 2.54 2dguA12 ARG 381 HD3 -0.06 0.00 -0.09 -0.04 3.22 3.04 2dguA12 ASP 382 H 0.04 0.04 -0.24 -0.55 8.40 7.69 2dguA12 ASP 382 HA 0.01 0.13 0.47 -0.75 4.63 4.48 2dguA12 ASP 382 HB2 0.03 0.03 0.06 -0.04 2.71 2.79 2dguA12 ASP 382 HB3 0.05 -0.07 0.09 -0.04 2.70 2.73 2dguA12 GLY 383 H 0.09 0.04 -0.11 -0.55 8.43 7.92 2dguA12 GLY 383 HA2 0.15 0.09 0.23 -0.51 4.01 3.97 2dguA12 GLY 383 HA3 0.33 0.05 0.24 -0.51 4.01 4.12 2dguA12 ALA 384 H -0.18 0.08 -1.05 -0.55 8.40 6.71 2dguA12 ALA 384 HA -1.77 0.08 0.52 -0.75 4.34 2.42 2dguA12 ALA 384 HB3 -0.27 0.07 0.11 -0.04 1.41 1.28 2dguA12 VAL 385 H -0.05 0.41 0.19 -0.55 8.24 8.25 2dguA12 VAL 385 HA 0.03 -0.02 0.38 -0.75 4.13 3.76 2dguA12 VAL 385 HB 0.00 0.05 0.13 -0.04 2.12 2.26 2dguA12 VAL 385 HG13 0.03 -0.03 0.01 -0.04 0.97 0.95 2dguA12 VAL 385 HG23 0.12 -0.00 0.15 -0.04 0.95 1.18 2dguA12 LYS 386 H -0.13 0.34 -0.79 -0.55 8.42 7.28 2dguA12 LYS 386 HA -0.11 0.08 0.46 -0.75 4.32 3.99 2dguA12 LYS 386 HB2 0.00 -0.05 -0.07 -0.04 1.87 1.72 2dguA12 LYS 386 HB3 -0.02 0.08 0.01 -0.04 1.79 1.82 2dguA12 LYS 386 HG2 0.24 0.04 -0.09 -0.04 1.46 1.61 2dguA12 LYS 386 HG3 0.01 -0.00 -0.26 -0.04 1.46 1.18 2dguA12 LYS 386 HD2 0.05 -0.05 -0.07 -0.04 1.69 1.58 2dguA12 LYS 386 HD3 0.11 0.04 -0.06 -0.04 1.68 1.73 2dguA12 LYS 386 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.89 2dguA12 LYS 386 HE3 -0.02 -0.05 -0.06 -0.04 2.99 2.83 2dguA12 ALA 387 H -0.35 0.42 0.10 -0.55 8.40 8.02 2dguA12 ALA 387 HA -2.23 0.03 0.37 -0.75 4.34 1.75 2dguA12 ALA 387 HB3 -0.10 0.01 0.17 -0.04 1.41 1.44 2dguA12 MET 388 H -0.35 0.55 -0.78 -0.55 8.47 7.34 2dguA12 MET 388 HA -0.15 0.02 0.51 -0.75 4.52 4.14 2dguA12 MET 388 HB2 -0.36 -0.07 -0.13 -0.04 2.15 1.55 2dguA12 MET 388 HB3 -0.29 0.11 -0.06 -0.04 2.03 1.75 2dguA12 MET 388 HG2 -0.27 0.09 -0.19 -0.04 2.63 2.22 2dguA12 MET 388 HG3 -0.34 -0.03 -0.20 -0.04 2.56 1.94 2dguA12 MET 388 HE3 -1.28 -0.05 -0.14 -0.04 2.10 0.59 2dguA12 GLU 389 H -0.21 0.52 0.08 -0.55 8.60 8.44 2dguA12 GLU 389 HA -0.12 0.08 0.50 -0.75 4.29 3.99 2dguA12 GLU 389 HB2 -0.09 0.08 0.10 -0.04 2.09 2.14 2dguA12 GLU 389 HB3 -0.07 -0.01 0.18 -0.04 1.99 2.05 2dguA12 GLU 389 HG2 -0.12 -0.08 0.05 -0.04 2.34 2.15 2dguA12 GLU 389 HG3 -0.09 0.25 0.20 -0.04 2.34 2.65 2dguA12 GLU 390 H -0.30 0.02 -0.91 -0.55 8.60 6.86 2dguA12 GLU 390 HA -0.06 0.17 0.73 -0.75 4.29 4.39 2dguA12 GLU 390 HB2 -0.86 0.01 0.02 -0.04 2.09 1.22 2dguA12 GLU 390 HB3 0.09 -0.06 -0.10 -0.04 1.99 1.88 2dguA12 GLU 390 HG2 -0.09 0.01 -0.15 -0.04 2.34 2.07 2dguA12 GLU 390 HG3 0.06 -0.12 -0.18 -0.04 2.34 2.05 2dguA12 MET 391 H -0.29 0.21 -0.16 -0.55 8.47 7.67 2dguA12 MET 391 HA -0.06 0.14 0.76 -0.75 4.52 4.60 2dguA12 MET 391 HB2 -0.35 0.23 0.16 -0.04 2.15 2.16 2dguA12 MET 391 HB3 -0.17 -0.13 0.01 -0.04 2.03 1.70 2dguA12 MET 391 HG2 -0.20 -0.03 -0.13 -0.04 2.63 2.22 2dguA12 MET 391 HG3 -0.81 -0.03 -0.04 -0.04 2.56 1.63 2dguA12 MET 391 HE3 -0.10 0.00 -0.09 -0.04 2.10 1.87 2dguA12 ASN 392 H -0.12 0.50 0.11 -0.55 8.53 8.46 2dguA12 ASN 392 HA -0.03 -0.19 0.42 -0.75 4.76 4.20 2dguA12 ASN 392 HB2 -0.11 -0.04 0.20 -0.04 2.88 2.89 2dguA12 ASN 392 HB3 -0.09 0.01 0.22 -0.04 2.79 2.88 2dguA12 ASN 392 HD21 -0.09 0.25 0.25 -0.04 7.03 7.40 2dguA12 ASN 392 HD22 -0.06 -0.07 0.09 -0.04 7.74 7.67 2dguA12 GLY 393 H -0.01 0.27 0.50 -0.55 8.43 8.64 2dguA12 GLY 393 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 2dguA12 GLY 393 HA3 -0.02 0.09 0.83 -0.51 4.01 4.40 2dguA12 LYS 394 H -0.00 0.31 0.34 -0.55 8.42 8.52 2dguA12 LYS 394 HA -0.00 0.15 0.83 -0.75 4.32 4.54 2dguA12 LYS 394 HB2 -0.01 0.08 0.22 -0.04 1.87 2.12 2dguA12 LYS 394 HB3 -0.00 -0.10 -0.06 -0.04 1.79 1.59 2dguA12 LYS 394 HG2 -0.01 0.12 -0.16 -0.04 1.46 1.36 2dguA12 LYS 394 HG3 0.00 0.00 0.10 -0.04 1.46 1.52 2dguA12 LYS 394 HD2 0.00 -0.10 0.03 -0.04 1.69 1.58 2dguA12 LYS 394 HD3 -0.00 -0.01 0.06 -0.04 1.68 1.69 2dguA12 LYS 394 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 2dguA12 LYS 394 HE3 0.03 0.16 0.04 -0.04 2.99 3.18 2dguA12 ASP 395 H 0.00 0.20 0.09 -0.55 8.40 8.14 2dguA12 ASP 395 HA 0.01 0.08 0.16 -0.75 4.63 4.12 2dguA12 ASP 395 HB2 0.00 0.08 0.05 -0.04 2.71 2.80 2dguA12 ASP 395 HB3 0.00 0.02 0.19 -0.04 2.70 2.87 2dguA12 LEU 396 H 0.02 0.83 0.39 -0.55 8.37 9.06 2dguA12 LEU 396 HA 0.02 0.09 0.77 -0.75 4.35 4.48 2dguA12 LEU 396 HB2 0.04 0.06 0.08 -0.04 1.64 1.78 2dguA12 LEU 396 HB3 0.04 0.07 0.26 -0.04 1.64 1.97 2dguA12 LEU 396 HG 0.05 -0.07 -0.15 -0.04 1.64 1.43 2dguA12 LEU 396 HD13 0.05 0.01 -0.02 -0.04 0.93 0.93 2dguA12 LEU 396 HD23 0.12 -0.00 -0.07 -0.04 0.89 0.90 2dguA12 GLU 397 H 0.01 0.27 0.18 -0.55 8.60 8.51 2dguA12 GLU 397 HA 0.01 0.07 0.31 -0.75 4.29 3.92 2dguA12 GLU 397 HB2 0.02 0.18 -0.23 -0.04 2.09 2.02 2dguA12 GLU 397 HB3 0.01 -0.06 0.21 -0.04 1.99 2.10 2dguA12 GLU 397 HG2 0.02 -0.02 -0.16 -0.04 2.34 2.14 2dguA12 GLU 397 HG3 0.01 -0.05 -0.27 -0.04 2.34 1.99 2dguA12 GLY 398 H 0.01 0.12 -0.53 -0.55 8.43 7.48 2dguA12 GLY 398 HA2 0.01 0.02 0.17 -0.51 4.01 3.69 2dguA12 GLY 398 HA3 0.01 0.14 0.56 -0.51 4.01 4.20 2dguA12 GLU 399 H 0.01 0.15 -0.52 -0.55 8.60 7.70 2dguA12 GLU 399 HA 0.01 0.11 0.77 -0.75 4.29 4.42 2dguA12 GLU 399 HB2 0.01 0.03 -0.02 -0.04 2.09 2.07 2dguA12 GLU 399 HB3 0.01 0.19 -0.10 -0.04 1.99 2.06 2dguA12 GLU 399 HG2 0.01 0.15 -0.26 -0.04 2.34 2.20 2dguA12 GLU 399 HG3 0.01 -0.09 -0.18 -0.04 2.34 2.03 2dguA12 ASN 400 H 0.01 0.14 0.03 -0.55 8.53 8.17 2dguA12 ASN 400 HA 0.01 0.25 0.30 -0.75 4.76 4.56 2dguA12 ASN 400 HB2 0.00 -0.02 0.13 -0.04 2.88 2.96 2dguA12 ASN 400 HB3 0.00 0.12 -0.13 -0.04 2.79 2.74 2dguA12 ASN 400 HD21 0.00 0.06 -0.19 -0.04 7.03 6.85 2dguA12 ASN 400 HD22 0.00 -0.01 -0.08 -0.04 7.74 7.61 2dguA12 ILE 401 H 0.02 0.41 0.48 -0.55 8.25 8.61 2dguA12 ILE 401 HA 0.01 0.21 0.60 -0.75 4.18 4.24 2dguA12 ILE 401 HB 0.03 -0.06 0.04 -0.04 1.89 1.86 2dguA12 ILE 401 HG12 0.04 0.14 0.26 -0.04 1.49 1.89 2dguA12 ILE 401 HG13 0.04 -0.14 0.04 -0.04 1.21 1.12 2dguA12 ILE 401 HG23 0.03 -0.00 -0.06 -0.04 0.93 0.86 2dguA12 ILE 401 HD13 0.17 -0.03 -0.08 -0.04 0.88 0.90 2dguA12 GLU 402 H -0.01 0.37 0.30 -0.55 8.60 8.71 2dguA12 GLU 402 HA -0.01 0.14 0.99 -0.75 4.29 4.66 2dguA12 GLU 402 HB2 0.00 0.07 -0.01 -0.04 2.09 2.12 2dguA12 GLU 402 HB3 0.02 -0.08 0.08 -0.04 1.99 1.96 2dguA12 GLU 402 HG2 -0.00 0.06 -0.16 -0.04 2.34 2.20 2dguA12 GLU 402 HG3 -0.01 0.05 -0.00 -0.04 2.34 2.34 2dguA12 ILE 403 H -0.03 0.19 0.19 -0.55 8.25 8.05 2dguA12 ILE 403 HA -0.03 0.40 1.00 -0.75 4.18 4.80 2dguA12 ILE 403 HB -0.08 0.06 0.13 -0.04 1.89 1.95 2dguA12 ILE 403 HG12 0.15 0.00 -0.23 -0.04 1.49 1.37 2dguA12 ILE 403 HG13 0.04 -0.11 -0.34 -0.04 1.21 0.76 2dguA12 ILE 403 HG23 -0.08 -0.02 -0.20 -0.04 0.93 0.59 2dguA12 ILE 403 HD13 0.11 0.03 -0.08 -0.04 0.88 0.90 2dguA12 VAL 404 H 0.02 0.49 0.25 -0.55 8.24 8.45 2dguA12 VAL 404 HA -0.13 0.11 0.77 -0.75 4.13 4.13 2dguA12 VAL 404 HB -0.02 0.05 -0.07 -0.04 2.12 2.03 2dguA12 VAL 404 HG13 -0.02 0.00 -0.19 -0.04 0.97 0.73 2dguA12 VAL 404 HG23 0.10 0.01 -0.05 -0.04 0.95 0.97 2dguA12 PHE 405 H -0.12 0.14 0.10 -0.55 8.34 7.91 2dguA12 PHE 405 HA -0.01 0.06 0.45 -0.75 4.62 4.36 2dguA12 PHE 405 HB2 -0.03 -0.05 0.18 -0.04 3.15 3.21 2dguA12 PHE 405 HB3 -0.02 0.09 -0.02 -0.04 3.06 3.07 2dguA12 PHE 405 HD2 -0.03 0.03 0.03 -0.04 7.28 7.26 2dguA12 PHE 405 HE2 -0.07 0.02 0.04 -0.04 7.38 7.34 2dguA12 PHE 405 HZ -0.08 -0.06 0.10 -0.04 7.32 7.23 2dguA12 ALA 406 H 0.17 0.20 0.34 -0.55 8.40 8.56 2dguA12 ALA 406 HA -0.01 0.03 0.48 -0.75 4.34 4.09 2dguA12 ALA 406 HB3 0.18 -0.02 0.04 -0.04 1.41 1.56 2dguA12 LYS 407 H 0.01 0.05 0.13 -0.55 8.42 8.05 2dguA12 LYS 407 HA 0.01 0.11 0.41 -0.75 4.32 4.10 2dguA12 LYS 407 HB2 0.00 -0.07 0.07 -0.04 1.87 1.84 2dguA12 LYS 407 HB3 0.00 0.08 -0.04 -0.04 1.79 1.79 2dguA12 LYS 407 HG2 -0.02 0.01 0.03 -0.04 1.46 1.44 2dguA12 LYS 407 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.39 2dguA12 LYS 407 HD2 -0.01 0.01 0.02 -0.04 1.69 1.66 2dguA12 LYS 407 HD3 -0.01 0.04 0.03 -0.04 1.68 1.70 2dguA12 LYS 407 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.90 2dguA12 LYS 407 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2dguA12 PRO 408 HA 0.03 0.08 0.43 -0.51 4.44 4.47 2dguA12 PRO 408 HB2 0.01 0.02 -0.02 -0.04 2.28 2.24 2dguA12 PRO 408 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2dguA12 PRO 408 HG2 -0.00 0.01 0.14 -0.04 2.03 2.14 2dguA12 PRO 408 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2dguA12 PRO 408 HD2 -0.00 0.05 0.19 -0.04 3.68 3.88 2dguA12 PRO 408 HD3 -0.01 0.17 0.17 -0.04 3.65 3.94 2dguA12 PRO 409 HA 0.02 0.04 0.40 -0.51 4.44 4.39 2dguA12 PRO 409 HB2 0.02 -0.01 0.08 -0.04 2.28 2.33 2dguA12 PRO 409 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 2dguA12 PRO 409 HG2 0.04 -0.00 0.15 -0.04 2.03 2.18 2dguA12 PRO 409 HG3 0.05 0.01 0.09 -0.04 2.03 2.13 2dguA12 PRO 409 HD2 0.05 0.01 0.20 -0.04 3.68 3.90 2dguA12 PRO 409 HD3 0.06 0.37 0.28 -0.04 3.65 4.32 2dguA12 ASP 410 H 0.01 0.32 0.26 -0.55 8.40 8.44 2dguA12 ASP 410 HA 0.01 0.06 0.58 -0.75 4.63 4.52 2dguA12 ASP 410 HB2 0.01 0.04 -0.45 -0.04 2.71 2.27 2dguA12 ASP 410 HB3 0.00 -0.00 -0.08 -0.04 2.70 2.57 2dguA12 GLN 411 H 0.00 0.18 0.07 -0.55 8.47 8.18 2dguA12 GLN 411 HA 0.00 0.19 0.94 -0.75 4.36 4.73 2dguA12 GLN 411 HB2 0.00 -0.02 0.02 -0.04 2.15 2.11 2dguA12 GLN 411 HB3 0.00 -0.00 0.19 -0.04 2.02 2.17 2dguA12 GLN 411 HG2 0.00 -0.00 -0.13 -0.04 2.40 2.22 2dguA12 GLN 411 HG3 0.00 0.04 0.01 -0.04 2.39 2.40 2dguA12 GLN 411 HE21 0.00 0.01 -0.05 -0.04 6.97 6.89 2dguA12 GLN 411 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 2dguA12 LYS 412 H 0.00 0.30 0.13 -0.55 8.42 8.30 2dguA12 LYS 412 HA -0.00 0.18 0.93 -0.75 4.32 4.68 2dguA12 LYS 412 HB2 -0.00 0.02 0.02 -0.04 1.87 1.87 2dguA12 LYS 412 HB3 -0.00 -0.01 -0.18 -0.04 1.79 1.56 2dguA12 LYS 412 HG2 -0.00 0.02 0.04 -0.04 1.46 1.48 2dguA12 LYS 412 HG3 -0.00 -0.00 -0.20 -0.04 1.46 1.21 2dguA12 LYS 412 HD2 -0.00 -0.01 -0.08 -0.04 1.69 1.56 2dguA12 LYS 412 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.61 2dguA12 LYS 412 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 2dguA12 LYS 412 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.90 2dguA12 ARG 413 H -0.00 0.28 0.19 -0.55 8.46 8.38 2dguA12 ARG 413 HA -0.00 0.13 0.63 -0.75 4.34 4.35 2dguA12 ARG 413 HB2 -0.00 0.09 -0.20 -0.04 1.90 1.75 2dguA12 ARG 413 HB3 -0.00 -0.01 -0.08 -0.04 1.80 1.66 2dguA12 ARG 413 HG2 -0.00 -0.01 -0.19 -0.04 1.67 1.42 2dguA12 ARG 413 HG3 -0.00 0.03 0.06 -0.04 1.67 1.72 2dguA12 ARG 413 HD2 -0.00 0.01 -0.08 -0.04 3.22 3.11 2dguA12 ARG 413 HD3 -0.00 0.01 -0.06 -0.04 3.22 3.13 2dguA12 LYS 414 H -0.00 0.23 0.12 -0.55 8.42 8.22 2dguA12 LYS 414 HA -0.00 0.15 0.87 -0.75 4.32 4.58 2dguA12 LYS 414 HB2 -0.00 -0.01 -0.17 -0.04 1.87 1.65 2dguA12 LYS 414 HB3 -0.00 0.00 0.08 -0.04 1.79 1.83 2dguA12 LYS 414 HG2 -0.00 -0.01 -0.05 -0.04 1.46 1.35 2dguA12 LYS 414 HG3 -0.00 0.02 -0.08 -0.04 1.46 1.36 2dguA12 LYS 414 HD2 -0.00 0.11 0.11 -0.04 1.69 1.87 2dguA12 LYS 414 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 2dguA12 LYS 414 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2dguA12 LYS 414 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2dguA12 GLU 415 H -0.00 0.27 0.15 -0.55 8.60 8.47 2dguA12 GLU 415 HA -0.00 0.16 0.80 -0.75 4.29 4.50 2dguA12 GLU 415 HB2 -0.00 0.02 0.04 -0.04 2.09 2.11 2dguA12 GLU 415 HB3 -0.00 0.02 -0.20 -0.04 1.99 1.77 2dguA12 GLU 415 HG2 -0.00 0.02 -0.14 -0.04 2.34 2.18 2dguA12 GLU 415 HG3 -0.00 0.01 -0.08 -0.04 2.34 2.24 2dguA12 ARG 416 H -0.00 0.28 0.18 -0.55 8.46 8.37 2dguA12 ARG 416 HA -0.00 0.07 0.49 -0.75 4.34 4.15 2dguA12 ARG 416 HB2 -0.00 0.18 -0.04 -0.04 1.90 2.00 2dguA12 ARG 416 HB3 -0.00 -0.03 -0.13 -0.04 1.80 1.60 2dguA12 ARG 416 HG2 -0.00 -0.01 -0.21 -0.04 1.67 1.41 2dguA12 ARG 416 HG3 -0.00 0.01 0.09 -0.04 1.67 1.72 2dguA12 ARG 416 HD2 -0.00 0.00 -0.05 -0.04 3.22 3.13 2dguA12 ARG 416 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.17 2dguA12 LYS 417 H -0.00 0.26 0.16 -0.55 8.42 8.29 2dguA12 LYS 417 HA -0.00 0.10 0.63 -0.75 4.32 4.30 2dguA12 LYS 417 HB2 -0.00 0.03 -0.27 -0.04 1.87 1.59 2dguA12 LYS 417 HB3 -0.00 -0.01 -0.02 -0.04 1.79 1.72 2dguA12 LYS 417 HG2 -0.00 0.01 -0.03 -0.04 1.46 1.40 2dguA12 LYS 417 HG3 -0.00 0.04 0.12 -0.04 1.46 1.58 2dguA12 LYS 417 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.59 2dguA12 LYS 417 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 2dguA12 LYS 417 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2dguA12 LYS 417 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2dguA12 ALA 418 H -0.00 0.28 0.20 -0.55 8.40 8.33 2dguA12 ALA 418 HA -0.00 0.11 0.65 -0.75 4.34 4.35 2dguA12 ALA 418 HB3 -0.00 0.04 -0.01 -0.04 1.41 1.39 2dguA12 GLN 419 H -0.00 0.20 0.20 -0.55 8.47 8.33 2dguA12 GLN 419 HA -0.00 0.19 0.88 -0.75 4.36 4.67 2dguA12 GLN 419 HB2 -0.00 0.03 0.16 -0.04 2.15 2.29 2dguA12 GLN 419 HB3 -0.00 0.01 -0.11 -0.04 2.02 1.88 2dguA12 GLN 419 HG2 -0.00 0.03 -0.27 -0.04 2.40 2.12 2dguA12 GLN 419 HG3 -0.00 0.02 -0.05 -0.04 2.39 2.32 2dguA12 GLN 419 HE21 -0.00 0.03 -0.05 -0.04 6.97 6.90 2dguA12 GLN 419 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.62 2dguA12 ARG 420 H -0.00 0.20 0.19 -0.55 8.46 8.30 2dguA12 ARG 420 HA -0.00 0.19 0.85 -0.75 4.34 4.63 2dguA12 ARG 420 HB2 -0.00 0.01 0.14 -0.04 1.90 2.01 2dguA12 ARG 420 HB3 -0.00 0.02 -0.14 -0.04 1.80 1.63 2dguA12 ARG 420 HG2 -0.00 -0.05 -0.03 -0.04 1.67 1.55 2dguA12 ARG 420 HG3 -0.00 0.04 -0.36 -0.04 1.67 1.31 2dguA12 ARG 420 HD2 -0.00 0.07 -0.04 -0.04 3.22 3.21 2dguA12 ARG 420 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.12 2dguA12 GLN 421 H -0.00 0.16 0.17 -0.55 8.47 8.26 2dguA12 GLN 421 HA -0.00 0.17 0.96 -0.75 4.36 4.73 2dguA12 GLN 421 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.18 2dguA12 GLN 421 HB3 -0.00 0.11 0.06 -0.04 2.02 2.14 2dguA12 GLN 421 HG2 -0.00 -0.06 -0.17 -0.04 2.40 2.13 2dguA12 GLN 421 HG3 -0.00 0.02 -0.01 -0.04 2.39 2.35 2dguA12 GLN 421 HE21 -0.00 -0.02 -0.10 -0.04 6.97 6.81 2dguA12 GLN 421 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 2dguA12 ALA 422 H -0.00 0.12 0.17 -0.55 8.40 8.15 2dguA12 ALA 422 HA -0.00 0.16 0.79 -0.75 4.34 4.53 2dguA12 ALA 422 HB3 -0.00 0.02 0.07 -0.04 1.41 1.47 2dguA12 ALA 423 H -0.00 0.14 0.19 -0.55 8.40 8.18 2dguA12 ALA 423 HA -0.00 0.19 0.92 -0.75 4.34 4.69 2dguA12 ALA 423 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 2dguA12 SER 424 H -0.00 0.17 0.19 -0.55 8.46 8.27 2dguA12 SER 424 HA -0.00 0.22 0.92 -0.75 4.49 4.87 2dguA12 SER 424 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.96 2dguA12 SER 424 HB3 -0.00 0.03 -0.08 -0.04 3.93 3.83 2dguA12 GLY 425 H -0.00 0.21 0.14 -0.55 8.43 8.23 2dguA12 GLY 425 HA2 -0.00 0.10 0.46 -0.51 4.01 4.06 2dguA12 GLY 425 HA3 -0.00 0.08 0.26 -0.51 4.01 3.85 2dguA12 PRO 426 HA -0.00 -0.03 0.49 -0.51 4.44 4.40 2dguA12 PRO 426 HB2 -0.00 0.23 0.01 -0.04 2.28 2.48 2dguA12 PRO 426 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 2dguA12 PRO 426 HG2 -0.00 0.05 0.09 -0.04 2.03 2.13 2dguA12 PRO 426 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 2dguA12 PRO 426 HD2 -0.00 0.12 0.19 -0.04 3.68 3.96 2dguA12 PRO 426 HD3 -0.00 0.11 0.14 -0.04 3.65 3.85 2dguA12 SER 427 H -0.00 0.10 0.25 -0.55 8.46 8.26 2dguA12 SER 427 HA -0.00 0.09 0.38 -0.75 4.49 4.20 2dguA12 SER 427 HB2 -0.00 -0.06 0.21 -0.04 3.95 4.06 2dguA12 SER 427 HB3 -0.00 0.01 0.00 -0.04 3.93 3.90 2dguA12 SER 428 H -0.00 0.02 0.01 -0.55 8.46 7.94 2dguA12 SER 428 HA -0.00 0.17 0.78 -0.75 4.49 4.68 2dguA12 SER 428 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.95 2dguA12 SER 428 HB3 -0.00 0.01 -0.00 -0.04 3.93 3.90 2dguA12 GLY 429 H -0.00 0.12 0.04 -0.55 8.43 8.05 2dguA12 GLY 429 HA2 -0.00 0.03 0.13 -0.51 4.01 3.66 2dguA12 GLY 429 HA3 -0.00 0.23 0.50 -0.51 4.01 4.23