============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 3 1.000 58.544 -0.563 -7.682 -99.200 -91.000 HIS 8 0.900 58.461 3.368 -1.719 -99.200 -91.000 HIS 29 0.900 61.191 -8.485 -0.638 -99.200 -91.000 PHE 44 1.000 68.897 -1.365 0.101 -99.200 -91.000 HIS 51 0.900 64.505 4.663 4.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkrA12 ARG 339 H 0.03 0.06 -0.21 -0.55 8.46 7.79 2kkrA12 ARG 339 HA 0.02 -0.01 0.13 -0.75 4.34 3.73 2kkrA12 ARG 339 HB2 0.05 0.04 0.03 -0.04 1.90 1.98 2kkrA12 ARG 339 HB3 0.03 -0.01 0.07 -0.04 1.80 1.85 2kkrA12 ARG 339 HG2 0.02 0.01 0.01 -0.04 1.67 1.67 2kkrA12 ARG 339 HG3 0.02 0.02 0.01 -0.04 1.67 1.68 2kkrA12 ARG 339 HD2 0.03 -0.00 0.01 -0.04 3.22 3.21 2kkrA12 ARG 339 HD3 0.04 0.02 0.00 -0.04 3.22 3.23 2kkrA12 GLU 340 H 0.04 0.21 -0.04 -0.55 8.60 8.27 2kkrA12 GLU 340 HA 0.08 0.24 1.07 -0.75 4.29 4.92 2kkrA12 GLU 340 HB2 0.04 0.07 0.11 -0.04 2.09 2.28 2kkrA12 GLU 340 HB3 0.03 -0.01 0.04 -0.04 1.99 2.02 2kkrA12 GLU 340 HG2 0.03 -0.07 0.17 -0.04 2.34 2.43 2kkrA12 GLU 340 HG3 0.02 0.07 0.01 -0.04 2.34 2.40 2kkrA12 PHE 341 H 0.16 0.40 -0.25 -0.55 8.34 8.11 2kkrA12 PHE 341 HA 0.04 -0.12 0.36 -0.75 4.62 4.15 2kkrA12 PHE 341 HB2 0.00 0.01 -0.04 -0.04 3.15 3.08 2kkrA12 PHE 341 HB3 0.02 0.06 0.02 -0.04 3.06 3.11 2kkrA12 PHE 341 HD2 0.02 0.00 -0.28 -0.04 7.28 6.98 2kkrA12 PHE 341 HE2 0.03 0.00 -0.19 -0.04 7.38 7.19 2kkrA12 PHE 341 HZ 0.02 0.11 -0.07 -0.04 7.32 7.34 2kkrA12 ASP 342 H -0.22 0.07 0.01 -0.55 8.40 7.72 2kkrA12 ASP 342 HA -0.36 0.34 0.98 -0.75 4.63 4.84 2kkrA12 ASP 342 HB2 -0.06 -0.04 0.11 -0.04 2.71 2.67 2kkrA12 ASP 342 HB3 -0.16 -0.07 0.02 -0.04 2.70 2.45 2kkrA12 PRO 343 HA -0.32 0.02 0.22 -0.51 4.44 3.85 2kkrA12 PRO 343 HB2 -0.00 0.57 0.01 -0.04 2.28 2.81 2kkrA12 PRO 343 HB3 0.17 -0.05 0.06 -0.04 2.02 2.16 2kkrA12 PRO 343 HG2 -0.10 0.03 0.09 -0.04 2.03 2.00 2kkrA12 PRO 343 HG3 -0.00 0.07 0.05 -0.04 2.03 2.11 2kkrA12 PRO 343 HD2 -0.30 0.14 0.21 -0.04 3.68 3.68 2kkrA12 PRO 343 HD3 -0.79 0.17 -0.09 -0.04 3.65 2.90 2kkrA12 ASP 344 H -0.16 0.12 -0.23 -0.55 8.40 7.58 2kkrA12 ASP 344 HA -0.03 -0.01 0.37 -0.75 4.63 4.20 2kkrA12 ASP 344 HB2 -0.08 -0.00 -0.00 -0.04 2.71 2.59 2kkrA12 ASP 344 HB3 -0.04 -0.00 0.09 -0.04 2.70 2.70 2kkrA12 ILE 345 H -0.15 0.11 -0.65 -0.55 8.25 7.01 2kkrA12 ILE 345 HA -0.11 0.19 0.79 -0.75 4.18 4.30 2kkrA12 ILE 345 HB -0.20 0.02 0.03 -0.04 1.89 1.70 2kkrA12 ILE 345 HG12 -0.51 0.05 -0.19 -0.04 1.49 0.81 2kkrA12 ILE 345 HG13 -0.96 -0.03 -0.25 -0.04 1.21 -0.07 2kkrA12 ILE 345 HG23 -0.12 -0.01 -0.16 -0.04 0.93 0.60 2kkrA12 ILE 345 HD13 -0.18 -0.00 -0.05 -0.04 0.88 0.61 2kkrA12 HIS 346 H -0.07 0.22 -0.06 -0.55 8.41 7.96 2kkrA12 HIS 346 HA 0.02 0.16 0.88 -0.75 4.63 4.94 2kkrA12 HIS 346 HB2 -0.06 0.10 0.03 -0.04 3.26 3.29 2kkrA12 HIS 346 HB3 0.13 -0.08 0.27 -0.04 3.20 3.48 2kkrA12 HIS 346 HD2 0.00 -0.19 -0.19 -0.04 6.97 6.55 2kkrA12 HIS 346 HE1 0.01 0.03 -0.08 -0.04 7.75 7.65 2kkrA12 CYS 347 H 0.24 0.05 0.14 -0.55 8.50 8.39 2kkrA12 CYS 347 HA 0.04 0.10 0.40 -0.75 4.58 4.36 2kkrA12 CYS 347 HB2 0.08 0.29 0.32 -0.04 2.97 3.62 2kkrA12 CYS 347 HB3 0.11 0.08 0.28 -0.04 2.97 3.41 2kkrA12 GLY 348 H 0.38 0.35 -0.00 -0.55 8.43 8.62 2kkrA12 GLY 348 HA2 0.12 -0.13 0.20 -0.51 4.01 3.69 2kkrA12 GLY 348 HA3 0.27 0.15 0.25 -0.51 4.01 4.17 2kkrA12 VAL 349 H -0.02 0.00 -0.55 -0.55 8.24 7.13 2kkrA12 VAL 349 HA -0.17 0.11 0.80 -0.75 4.13 4.12 2kkrA12 VAL 349 HB -0.48 -0.14 0.01 -0.04 2.12 1.47 2kkrA12 VAL 349 HG13 -0.61 0.03 -0.15 -0.04 0.97 0.20 2kkrA12 VAL 349 HG23 -0.23 0.05 -0.10 -0.04 0.95 0.63 2kkrA12 ILE 350 H -0.14 0.25 0.14 -0.55 8.25 7.96 2kkrA12 ILE 350 HA -0.11 0.13 0.67 -0.75 4.18 4.12 2kkrA12 ILE 350 HB -0.09 0.00 0.06 -0.04 1.89 1.83 2kkrA12 ILE 350 HG12 -0.22 -0.14 -0.25 -0.04 1.49 0.84 2kkrA12 ILE 350 HG13 -0.14 0.10 -0.03 -0.04 1.21 1.10 2kkrA12 ILE 350 HG23 -0.07 0.02 -0.31 -0.04 0.93 0.53 2kkrA12 ILE 350 HD13 -0.11 0.01 -0.11 -0.04 0.88 0.63 2kkrA12 ASP 351 H -0.02 0.84 0.40 -0.55 8.40 9.08 2kkrA12 ASP 351 HA 0.32 0.06 0.35 -0.75 4.63 4.60 2kkrA12 ASP 351 HB2 0.05 0.26 0.15 -0.04 2.71 3.13 2kkrA12 ASP 351 HB3 0.00 -0.26 0.27 -0.04 2.70 2.67 2kkrA12 LEU 352 H 0.13 0.21 0.21 -0.55 8.37 8.38 2kkrA12 LEU 352 HA 0.00 0.19 0.62 -0.75 4.35 4.41 2kkrA12 LEU 352 HB2 0.04 -0.04 0.16 -0.04 1.64 1.76 2kkrA12 LEU 352 HB3 0.01 0.04 0.07 -0.04 1.64 1.72 2kkrA12 LEU 352 HG -0.01 -0.00 0.03 -0.04 1.64 1.62 2kkrA12 LEU 352 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 2kkrA12 LEU 352 HD23 -0.02 0.05 -0.15 -0.04 0.89 0.73 2kkrA12 ASP 353 H 0.02 -0.06 -0.19 -0.55 8.40 7.62 2kkrA12 ASP 353 HA -0.01 0.23 0.72 -0.75 4.63 4.81 2kkrA12 ASP 353 HB2 -0.04 -0.10 0.06 -0.04 2.71 2.59 2kkrA12 ASP 353 HB3 -0.03 0.07 -0.05 -0.04 2.70 2.65 2kkrA12 THR 354 H -0.01 -0.14 -0.15 -0.55 8.28 7.42 2kkrA12 THR 354 HA -0.02 0.30 0.93 -0.75 4.39 4.85 2kkrA12 THR 354 HB -0.03 0.05 -0.00 -0.04 4.32 4.30 2kkrA12 THR 354 HG23 -0.03 -0.00 -0.14 -0.04 1.22 1.01 2kkrA12 LYS 355 H -0.01 0.28 0.09 -0.55 8.42 8.21 2kkrA12 LYS 355 HA -0.03 0.15 0.38 -0.75 4.32 4.07 2kkrA12 LYS 355 HB2 -0.02 0.12 -0.15 -0.04 1.87 1.77 2kkrA12 LYS 355 HB3 -0.03 -0.04 0.16 -0.04 1.79 1.84 2kkrA12 LYS 355 HG2 -0.01 -0.00 -0.18 -0.04 1.46 1.22 2kkrA12 LYS 355 HG3 -0.02 -0.01 -0.08 -0.04 1.46 1.32 2kkrA12 LYS 355 HD2 -0.02 0.09 -0.08 -0.04 1.69 1.63 2kkrA12 LYS 355 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.57 2kkrA12 LYS 355 HE2 -0.03 -0.00 -0.05 -0.04 2.99 2.87 2kkrA12 LYS 355 HE3 -0.03 -0.03 -0.08 -0.04 2.99 2.81 2kkrA12 LYS 356 H -0.04 0.10 0.17 -0.55 8.42 8.09 2kkrA12 LYS 356 HA -0.08 0.16 0.59 -0.75 4.32 4.23 2kkrA12 LYS 356 HB2 -0.06 -0.00 0.07 -0.04 1.87 1.84 2kkrA12 LYS 356 HB3 -0.04 0.14 -0.28 -0.04 1.79 1.57 2kkrA12 LYS 356 HG2 -0.04 -0.19 -0.16 -0.04 1.46 1.02 2kkrA12 LYS 356 HG3 -0.06 0.30 -0.20 -0.04 1.46 1.45 2kkrA12 LYS 356 HD2 -0.04 -0.00 -0.06 -0.04 1.69 1.56 2kkrA12 LYS 356 HD3 -0.03 0.05 -0.08 -0.04 1.68 1.59 2kkrA12 LYS 356 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.90 2kkrA12 LYS 356 HE3 -0.04 -0.07 -0.04 -0.04 2.99 2.81 2kkrA12 PRO 357 HA -0.31 0.13 0.34 -0.51 4.44 4.10 2kkrA12 PRO 357 HB2 -1.46 -0.19 -0.06 -0.04 2.28 0.53 2kkrA12 PRO 357 HB3 -1.20 0.12 -0.04 -0.04 2.02 0.86 2kkrA12 PRO 357 HG2 -0.56 -0.01 -0.05 -0.04 2.03 1.37 2kkrA12 PRO 357 HG3 -0.51 0.12 -0.00 -0.04 2.03 1.60 2kkrA12 PRO 357 HD2 -0.15 0.12 0.12 -0.04 3.68 3.73 2kkrA12 PRO 357 HD3 -0.17 0.21 0.15 -0.04 3.65 3.80 2kkrA12 CYS 358 H -0.36 0.12 -0.14 -0.55 8.50 7.57 2kkrA12 CYS 358 HA -0.03 0.37 1.31 -0.75 4.58 5.48 2kkrA12 CYS 358 HB2 0.05 0.56 -0.29 -0.04 2.97 3.25 2kkrA12 CYS 358 HB3 0.08 -0.30 0.17 -0.04 2.97 2.88 2kkrA12 THR 359 H 0.02 0.37 -0.10 -0.55 8.28 8.01 2kkrA12 THR 359 HA -0.11 0.13 1.03 -0.75 4.39 4.69 2kkrA12 THR 359 HB 0.33 -0.14 -0.04 -0.04 4.32 4.43 2kkrA12 THR 359 HG23 0.11 0.03 -0.12 -0.04 1.22 1.19 2kkrA12 ARG 360 H -0.07 0.09 -0.41 -0.55 8.46 7.51 2kkrA12 ARG 360 HA -0.10 0.21 0.77 -0.75 4.34 4.46 2kkrA12 ARG 360 HB2 -0.02 -0.07 0.21 -0.04 1.90 1.98 2kkrA12 ARG 360 HB3 -0.03 0.00 0.03 -0.04 1.80 1.77 2kkrA12 ARG 360 HG2 -0.06 0.11 -0.00 -0.04 1.67 1.68 2kkrA12 ARG 360 HG3 -0.05 -0.05 -0.01 -0.04 1.67 1.52 2kkrA12 ARG 360 HD2 -0.07 -0.13 0.03 -0.04 3.22 3.01 2kkrA12 ARG 360 HD3 -0.05 0.04 0.02 -0.04 3.22 3.20 2kkrA12 SER 361 H 0.02 0.35 0.28 -0.55 8.46 8.56 2kkrA12 SER 361 HA 0.22 0.23 0.41 -0.75 4.49 4.59 2kkrA12 SER 361 HB2 -0.12 -0.08 0.14 -0.04 3.95 3.85 2kkrA12 SER 361 HB3 0.04 0.30 -0.02 -0.04 3.93 4.20 2kkrA12 LEU 362 H -0.21 0.32 0.18 -0.55 8.37 8.11 2kkrA12 LEU 362 HA 0.13 0.15 0.53 -0.75 4.35 4.41 2kkrA12 LEU 362 HB2 -0.36 0.02 0.14 -0.04 1.64 1.40 2kkrA12 LEU 362 HB3 0.19 0.04 0.05 -0.04 1.64 1.88 2kkrA12 LEU 362 HG -0.04 -0.02 0.06 -0.04 1.64 1.61 2kkrA12 LEU 362 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 2kkrA12 LEU 362 HD23 0.13 -0.03 -0.46 -0.04 0.89 0.49 2kkrA12 THR 363 H -0.09 0.02 -0.23 -0.55 8.28 7.43 2kkrA12 THR 363 HA 0.17 0.26 0.64 -0.75 4.39 4.71 2kkrA12 THR 363 HB 0.14 0.02 -0.06 -0.04 4.32 4.38 2kkrA12 THR 363 HG23 0.06 0.00 -0.04 -0.04 1.22 1.20 2kkrA12 CYS 364 H 0.05 0.15 -0.92 -0.55 8.50 7.22 2kkrA12 CYS 364 HA 0.01 -0.07 0.30 -0.75 4.58 4.06 2kkrA12 CYS 364 HB2 0.04 0.10 0.13 -0.04 2.97 3.20 2kkrA12 CYS 364 HB3 0.05 0.13 0.06 -0.04 2.97 3.17 2kkrA12 LYS 365 H -0.01 0.10 0.18 -0.55 8.42 8.13 2kkrA12 LYS 365 HA 0.01 0.20 0.22 -0.75 4.32 4.00 2kkrA12 LYS 365 HB2 0.01 0.05 0.12 -0.04 1.87 2.00 2kkrA12 LYS 365 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.74 2kkrA12 LYS 365 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.46 2kkrA12 LYS 365 HG3 0.01 0.04 0.07 -0.04 1.46 1.54 2kkrA12 LYS 365 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 2kkrA12 LYS 365 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 2kkrA12 LYS 365 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2kkrA12 LYS 365 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2kkrA12 THR 366 H -0.08 -0.04 -0.35 -0.55 8.28 7.26 2kkrA12 THR 366 HA -0.10 0.17 0.54 -0.75 4.39 4.25 2kkrA12 THR 366 HB -0.43 -0.03 0.02 -0.04 4.32 3.83 2kkrA12 THR 366 HG23 -0.35 -0.00 -0.07 -0.04 1.22 0.76 2kkrA12 HIS 367 H -0.02 0.16 -0.26 -0.55 8.41 7.75 2kkrA12 HIS 367 HA -0.03 0.10 0.72 -0.75 4.63 4.67 2kkrA12 HIS 367 HB2 -0.05 -0.02 0.01 -0.04 3.26 3.16 2kkrA12 HIS 367 HB3 -0.07 0.05 -0.12 -0.04 3.20 3.02 2kkrA12 HIS 367 HD2 -0.04 0.06 -0.09 -0.04 6.97 6.86 2kkrA12 HIS 367 HE1 -0.06 0.17 -0.19 -0.04 7.75 7.62 2kkrA12 SER 368 H 0.08 0.12 0.15 -0.55 8.46 8.26 2kkrA12 SER 368 HA 0.04 0.24 0.58 -0.75 4.49 4.60 2kkrA12 SER 368 HB2 0.03 -0.07 0.14 -0.04 3.95 4.01 2kkrA12 SER 368 HB3 0.03 0.15 0.09 -0.04 3.93 4.16 2kkrA12 LEU 369 H 0.05 0.23 0.17 -0.55 8.37 8.28 2kkrA12 LEU 369 HA 0.11 0.17 0.36 -0.75 4.35 4.24 2kkrA12 LEU 369 HB2 0.10 0.10 0.16 -0.04 1.64 1.96 2kkrA12 LEU 369 HB3 0.07 -0.03 0.16 -0.04 1.64 1.80 2kkrA12 LEU 369 HG 0.11 0.05 0.02 -0.04 1.64 1.77 2kkrA12 LEU 369 HD13 0.09 -0.00 -0.22 -0.04 0.93 0.76 2kkrA12 LEU 369 HD23 0.33 -0.01 0.04 -0.04 0.89 1.21 2kkrA12 THR 370 H 0.03 0.10 -0.27 -0.55 8.28 7.59 2kkrA12 THR 370 HA 0.03 0.09 0.30 -0.75 4.39 4.07 2kkrA12 THR 370 HB 0.01 0.02 0.05 -0.04 4.32 4.35 2kkrA12 THR 370 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 2kkrA12 GLN 371 H -0.03 0.37 -0.43 -0.55 8.47 7.83 2kkrA12 GLN 371 HA -0.09 0.08 0.23 -0.75 4.36 3.83 2kkrA12 GLN 371 HB2 -0.11 0.09 -0.03 -0.04 2.15 2.06 2kkrA12 GLN 371 HB3 -0.17 0.02 0.06 -0.04 2.02 1.89 2kkrA12 GLN 371 HG2 -0.03 -0.02 -0.01 -0.04 2.40 2.31 2kkrA12 GLN 371 HG3 -0.00 -0.02 0.10 -0.04 2.39 2.43 2kkrA12 GLN 371 HE21 0.04 0.06 0.05 -0.04 6.97 7.09 2kkrA12 GLN 371 HE22 0.01 0.02 0.03 -0.04 7.69 7.70 2kkrA12 ARG 372 H -0.16 0.27 -0.30 -0.55 8.46 7.72 2kkrA12 ARG 372 HA -0.36 0.13 0.70 -0.75 4.34 4.06 2kkrA12 ARG 372 HB2 -1.06 0.04 0.14 -0.04 1.90 0.98 2kkrA12 ARG 372 HB3 -1.82 0.01 0.09 -0.04 1.80 0.04 2kkrA12 ARG 372 HG2 -0.40 0.18 0.09 -0.04 1.67 1.49 2kkrA12 ARG 372 HG3 -0.27 -0.09 0.01 -0.04 1.67 1.27 2kkrA12 ARG 372 HD2 -0.06 -0.06 -0.37 -0.04 3.22 2.68 2kkrA12 ARG 372 HD3 -0.11 -0.09 -0.15 -0.04 3.22 2.83 2kkrA12 ARG 373 H -0.10 0.46 -0.02 -0.55 8.46 8.25 2kkrA12 ARG 373 HA 0.15 -0.08 0.50 -0.75 4.34 4.16 2kkrA12 ARG 373 HB2 0.06 0.09 0.17 -0.04 1.90 2.17 2kkrA12 ARG 373 HB3 0.08 -0.02 0.01 -0.04 1.80 1.83 2kkrA12 ARG 373 HG2 0.28 -0.17 0.08 -0.04 1.67 1.82 2kkrA12 ARG 373 HG3 0.33 0.12 0.05 -0.04 1.67 2.14 2kkrA12 ARG 373 HD2 0.10 -0.02 -0.06 -0.04 3.22 3.19 2kkrA12 ARG 373 HD3 0.08 0.02 0.01 -0.04 3.22 3.29 2kkrA12 ALA 374 H -0.06 0.40 -0.26 -0.55 8.40 7.93 2kkrA12 ALA 374 HA -0.02 -0.01 0.41 -0.75 4.34 3.96 2kkrA12 ALA 374 HB3 -0.06 0.03 0.08 -0.04 1.41 1.43 2kkrA12 VAL 375 H -0.10 0.31 -0.43 -0.55 8.24 7.48 2kkrA12 VAL 375 HA -0.03 0.11 0.83 -0.75 4.13 4.28 2kkrA12 VAL 375 HB -0.10 -0.03 0.04 -0.04 2.12 1.99 2kkrA12 VAL 375 HG13 -0.10 -0.02 0.05 -0.04 0.97 0.86 2kkrA12 VAL 375 HG23 -0.02 0.04 0.00 -0.04 0.95 0.93 2kkrA12 GLN 376 H 0.00 0.15 0.12 -0.55 8.47 8.20 2kkrA12 GLN 376 HA 0.03 0.20 0.73 -0.75 4.36 4.56 2kkrA12 GLN 376 HB2 0.02 0.05 0.16 -0.04 2.15 2.34 2kkrA12 GLN 376 HB3 0.02 0.00 0.03 -0.04 2.02 2.03 2kkrA12 GLN 376 HG2 0.01 -0.00 0.12 -0.04 2.40 2.48 2kkrA12 GLN 376 HG3 0.02 0.01 0.03 -0.04 2.39 2.40 2kkrA12 GLN 376 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 2kkrA12 GLN 376 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 2kkrA12 GLY 377 H 0.03 0.22 -0.60 -0.55 8.43 7.54 2kkrA12 GLY 377 HA2 0.10 -0.02 0.38 -0.51 4.01 3.96 2kkrA12 GLY 377 HA3 0.12 0.02 0.27 -0.51 4.01 3.91 2kkrA12 ARG 378 H 0.07 0.04 -0.13 -0.55 8.46 7.88 2kkrA12 ARG 378 HA 0.02 0.12 0.25 -0.75 4.34 3.97 2kkrA12 ARG 378 HB2 0.08 0.14 -0.07 -0.04 1.90 2.00 2kkrA12 ARG 378 HB3 0.05 -0.09 0.12 -0.04 1.80 1.84 2kkrA12 ARG 378 HG2 0.10 0.00 -0.12 -0.04 1.67 1.61 2kkrA12 ARG 378 HG3 0.10 0.06 0.02 -0.04 1.67 1.81 2kkrA12 ARG 378 HD2 0.18 0.06 -0.08 -0.04 3.22 3.34 2kkrA12 ARG 378 HD3 0.22 -0.09 -0.07 -0.04 3.22 3.24 2kkrA12 ARG 379 H 0.01 0.14 0.17 -0.55 8.46 8.23 2kkrA12 ARG 379 HA 0.01 0.19 0.50 -0.75 4.34 4.28 2kkrA12 ARG 379 HB2 0.00 -0.01 0.12 -0.04 1.90 1.97 2kkrA12 ARG 379 HB3 -0.00 -0.01 0.10 -0.04 1.80 1.84 2kkrA12 ARG 379 HG2 -0.00 0.03 0.17 -0.04 1.67 1.83 2kkrA12 ARG 379 HG3 0.00 -0.01 -0.05 -0.04 1.67 1.56 2kkrA12 ARG 379 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 2kkrA12 ARG 379 HD3 -0.02 -0.03 0.05 -0.04 3.22 3.18 2kkrA12 LYS 380 H 0.03 0.12 -0.25 -0.55 8.42 7.77 2kkrA12 LYS 380 HA 0.02 0.20 0.80 -0.75 4.32 4.58 2kkrA12 LYS 380 HB2 0.02 0.05 -0.07 -0.04 1.87 1.83 2kkrA12 LYS 380 HB3 0.01 -0.11 0.09 -0.04 1.79 1.74 2kkrA12 LYS 380 HG2 0.01 0.07 -0.16 -0.04 1.46 1.34 2kkrA12 LYS 380 HG3 0.01 -0.17 -0.55 -0.04 1.46 0.71 2kkrA12 LYS 380 HD2 0.00 -0.00 -0.08 -0.04 1.69 1.57 2kkrA12 LYS 380 HD3 -0.00 -0.01 -0.10 -0.04 1.68 1.53 2kkrA12 LYS 380 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.91 2kkrA12 LYS 380 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 2kkrA12 ARG 381 H 0.02 0.10 0.11 -0.55 8.46 8.14 2kkrA12 ARG 381 HA 0.07 0.21 0.53 -0.75 4.34 4.39 2kkrA12 ARG 381 HB2 0.01 -0.11 0.08 -0.04 1.90 1.84 2kkrA12 ARG 381 HB3 0.04 -0.09 0.11 -0.04 1.80 1.82 2kkrA12 ARG 381 HG2 0.02 0.03 0.10 -0.04 1.67 1.78 2kkrA12 ARG 381 HG3 0.02 0.03 0.06 -0.04 1.67 1.73 2kkrA12 ARG 381 HD2 0.04 -0.02 0.08 -0.04 3.22 3.28 2kkrA12 ARG 381 HD3 0.04 0.06 0.04 -0.04 3.22 3.32 2kkrA12 PHE 382 H 0.17 0.23 0.21 -0.55 8.34 8.40 2kkrA12 PHE 382 HA 0.01 0.22 0.39 -0.75 4.62 4.49 2kkrA12 PHE 382 HB2 0.01 0.32 0.06 -0.04 3.15 3.51 2kkrA12 PHE 382 HB3 0.01 -0.08 0.14 -0.04 3.06 3.10 2kkrA12 PHE 382 HD2 0.02 0.00 -0.00 -0.04 7.28 7.25 2kkrA12 PHE 382 HE2 0.02 -0.04 0.04 -0.04 7.38 7.36 2kkrA12 PHE 382 HZ 0.02 0.14 0.04 -0.04 7.32 7.48 2kkrA12 ASP 383 H -0.02 0.11 -0.04 -0.55 8.40 7.90 2kkrA12 ASP 383 HA -0.43 0.13 0.31 -0.75 4.63 3.88 2kkrA12 ASP 383 HB2 -0.05 -0.04 0.08 -0.04 2.71 2.65 2kkrA12 ASP 383 HB3 -0.09 0.07 -0.02 -0.04 2.70 2.62 2kkrA12 VAL 384 H -0.06 0.04 -0.39 -0.55 8.24 7.28 2kkrA12 VAL 384 HA -0.05 0.12 0.35 -0.75 4.13 3.79 2kkrA12 VAL 384 HB -0.02 -0.06 0.06 -0.04 2.12 2.06 2kkrA12 VAL 384 HG13 -0.00 0.08 -0.07 -0.04 0.97 0.93 2kkrA12 VAL 384 HG23 -0.01 0.02 0.02 -0.04 0.95 0.94 2kkrA12 LEU 385 H -0.06 0.33 -0.42 -0.55 8.37 7.67 2kkrA12 LEU 385 HA -0.01 0.08 0.45 -0.75 4.35 4.12 2kkrA12 LEU 385 HB2 0.04 0.19 0.01 -0.04 1.64 1.84 2kkrA12 LEU 385 HB3 0.02 0.15 0.15 -0.04 1.64 1.92 2kkrA12 LEU 385 HG 0.08 0.01 -0.04 -0.04 1.64 1.65 2kkrA12 LEU 385 HD13 0.12 -0.00 -0.31 -0.04 0.93 0.69 2kkrA12 LEU 385 HD23 0.01 -0.01 0.08 -0.04 0.89 0.93 2kkrA12 LEU 386 H -0.28 0.76 -0.01 -0.55 8.37 8.29 2kkrA12 LEU 386 HA -0.02 0.01 0.43 -0.75 4.35 4.01 2kkrA12 LEU 386 HB2 -0.82 0.21 0.15 -0.04 1.64 1.14 2kkrA12 LEU 386 HB3 -0.25 0.04 -0.08 -0.04 1.64 1.31 2kkrA12 LEU 386 HG -0.30 0.07 -0.06 -0.04 1.64 1.31 2kkrA12 LEU 386 HD13 -0.21 -0.01 -0.06 -0.04 0.93 0.61 2kkrA12 LEU 386 HD23 0.14 -0.03 -0.05 -0.04 0.89 0.91 2kkrA12 ALA 387 H -0.11 0.42 -0.48 -0.55 8.40 7.68 2kkrA12 ALA 387 HA -0.05 0.02 0.41 -0.75 4.34 3.97 2kkrA12 ALA 387 HB3 -0.05 0.09 0.08 -0.04 1.41 1.49 2kkrA12 GLU 388 H -0.02 0.32 -0.39 -0.55 8.60 7.96 2kkrA12 GLU 388 HA -0.02 0.05 0.45 -0.75 4.29 4.01 2kkrA12 GLU 388 HB2 0.01 0.22 0.18 -0.04 2.09 2.46 2kkrA12 GLU 388 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.97 2kkrA12 GLU 388 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 2kkrA12 GLU 388 HG3 -0.01 0.17 0.25 -0.04 2.34 2.71 2kkrA12 HIS 389 H 0.07 0.39 -0.20 -0.55 8.41 8.12 2kkrA12 HIS 389 HA -0.01 -0.00 0.52 -0.75 4.63 4.39 2kkrA12 HIS 389 HB2 0.01 0.00 0.12 -0.04 3.26 3.36 2kkrA12 HIS 389 HB3 -0.02 0.19 0.18 -0.04 3.20 3.51 2kkrA12 HIS 389 HD2 0.02 0.03 0.10 -0.04 6.97 7.07 2kkrA12 HIS 389 HE1 0.04 0.05 -0.02 -0.04 7.75 7.79 2kkrA12 LYS 390 H -0.02 0.79 -0.08 -0.55 8.42 8.56 2kkrA12 LYS 390 HA -0.21 0.06 0.17 -0.75 4.32 3.59 2kkrA12 LYS 390 HB2 -0.05 0.06 0.04 -0.04 1.87 1.88 2kkrA12 LYS 390 HB3 -0.05 -0.05 0.07 -0.04 1.79 1.72 2kkrA12 LYS 390 HG2 0.02 0.34 0.05 -0.04 1.46 1.83 2kkrA12 LYS 390 HG3 -0.00 -0.08 -0.02 -0.04 1.46 1.31 2kkrA12 LYS 390 HD2 -0.13 0.21 -0.14 -0.04 1.69 1.58 2kkrA12 LYS 390 HD3 0.19 -0.09 -0.08 -0.04 1.68 1.67 2kkrA12 LYS 390 HE2 -0.03 -0.02 0.13 -0.04 2.99 3.03 2kkrA12 LYS 390 HE3 0.03 -0.00 -0.14 -0.04 2.99 2.84 2kkrA12 ASN 391 H -0.06 0.46 -0.44 -0.55 8.53 7.94 2kkrA12 ASN 391 HA -0.05 0.05 0.63 -0.75 4.76 4.64 2kkrA12 ASN 391 HB2 -0.03 0.09 0.20 -0.04 2.88 3.10 2kkrA12 ASN 391 HB3 -0.03 -0.05 0.00 -0.04 2.79 2.67 2kkrA12 ASN 391 HD21 -0.03 0.54 0.00 -0.04 7.03 7.50 2kkrA12 ASN 391 HD22 -0.02 -0.11 -0.03 -0.04 7.74 7.53 2kkrA12 LYS 392 H -0.10 0.33 -0.44 -0.55 8.42 7.65 2kkrA12 LYS 392 HA -0.05 0.08 0.64 -0.75 4.32 4.24 2kkrA12 LYS 392 HB2 -0.03 0.01 0.08 -0.04 1.87 1.89 2kkrA12 LYS 392 HB3 -0.08 0.00 0.26 -0.04 1.79 1.93 2kkrA12 LYS 392 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 2kkrA12 LYS 392 HG3 -0.04 0.01 -0.24 -0.04 1.46 1.15 2kkrA12 LYS 392 HD2 -0.02 0.03 0.06 -0.04 1.69 1.72 2kkrA12 LYS 392 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2kkrA12 LYS 392 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2kkrA12 LYS 392 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 2kkrA12 THR 393 H -0.35 0.86 0.14 -0.55 8.28 8.38 2kkrA12 THR 393 HA -0.11 0.19 0.91 -0.75 4.39 4.62 2kkrA12 THR 393 HB -0.70 0.00 0.21 -0.04 4.32 3.79 2kkrA12 THR 393 HG23 0.05 0.00 0.05 -0.04 1.22 1.28 2kkrA12 ARG 394 H -0.14 0.39 -0.45 -0.55 8.46 7.70 2kkrA12 ARG 394 HA -0.09 -0.00 0.59 -0.75 4.34 4.08 2kkrA12 ARG 394 HB2 -0.07 0.54 0.11 -0.04 1.90 2.44 2kkrA12 ARG 394 HB3 -0.05 -0.05 0.01 -0.04 1.80 1.66 2kkrA12 ARG 394 HG2 -0.03 0.07 0.03 -0.04 1.67 1.69 2kkrA12 ARG 394 HG3 -0.02 -0.09 -0.04 -0.04 1.67 1.48 2kkrA12 ARG 394 HD2 -0.03 -0.10 0.19 -0.04 3.22 3.24 2kkrA12 ARG 394 HD3 -0.04 0.10 0.03 -0.04 3.22 3.27 2kkrA12 GLU 395 H -0.05 0.06 -0.39 -0.55 8.60 7.68 2kkrA12 GLU 395 HA -0.00 0.05 0.39 -0.75 4.29 3.98 2kkrA12 GLU 395 HB2 0.00 -0.01 0.14 -0.04 2.09 2.18 2kkrA12 GLU 395 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 2kkrA12 GLU 395 HG2 -0.00 0.02 -0.04 -0.04 2.34 2.28 2kkrA12 GLU 395 HG3 -0.02 -0.04 -0.02 -0.04 2.34 2.23 2kkrA12 LYS 396 H 0.02 0.40 0.27 -0.55 8.42 8.55 2kkrA12 LYS 396 HA 0.05 0.17 0.60 -0.75 4.32 4.40 2kkrA12 LYS 396 HB2 0.09 0.06 0.02 -0.04 1.87 2.00 2kkrA12 LYS 396 HB3 0.05 0.00 0.10 -0.04 1.79 1.90 2kkrA12 LYS 396 HG2 0.04 -0.08 -0.22 -0.04 1.46 1.16 2kkrA12 LYS 396 HG3 0.06 0.04 -0.02 -0.04 1.46 1.50 2kkrA12 LYS 396 HD2 0.09 0.02 -0.02 -0.04 1.69 1.74 2kkrA12 LYS 396 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.67 2kkrA12 LYS 396 HE2 0.07 -0.04 -0.02 -0.04 2.99 2.96 2kkrA12 LYS 396 HE3 0.05 -0.03 -0.04 -0.04 2.99 2.93 2kkrA12 GLU 397 H 0.02 0.18 0.12 -0.55 8.60 8.37 2kkrA12 GLU 397 HA 0.01 0.06 0.21 -0.75 4.29 3.82 2kkrA12 GLU 397 HB2 0.01 0.12 -0.14 -0.04 2.09 2.04 2kkrA12 GLU 397 HB3 0.01 0.02 0.06 -0.04 1.99 2.03 2kkrA12 GLU 397 HG2 0.00 0.04 0.05 -0.04 2.34 2.40 2kkrA12 GLU 397 HG3 0.01 -0.18 -0.01 -0.04 2.34 2.11