============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 24 0.840 8.592 9.974 -15.151 -99.200 -91.000 TYR 29 0.840 7.455 12.924 -21.251 -99.200 -91.000 HIS 35 0.900 1.717 14.043 -15.488 -99.200 -91.000 PHE 36 1.000 0.278 19.158 -14.059 -99.200 -91.000 HIS 38 0.900 -3.443 11.161 -15.461 -99.200 -91.000 PHE 39 1.000 -0.464 9.713 -13.180 -99.200 -91.000 HIS 41 0.900 2.072 16.281 -11.250 -99.200 -91.000 TYR 47 0.840 3.899 14.637 -5.005 -99.200 -91.000 TYR 66 0.840 15.868 -15.210 11.846 -99.200 -91.000 TYR 71 0.840 18.175 -21.949 8.629 -99.200 -91.000 HIS 77 0.900 10.256 -15.391 7.032 -99.200 -91.000 TYR 81 0.840 8.818 -10.486 7.992 -99.200 -91.000 HIS 83 0.900 13.133 -14.101 2.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kuoA9 GLY -2 HA2 0.00 -0.03 0.14 -0.51 4.01 3.61 2kuoA9 GLY -2 HA3 0.00 -0.07 0.21 -0.51 4.01 3.64 2kuoA9 SER -1 H 0.00 0.17 0.13 -0.55 8.46 8.22 2kuoA9 SER -1 HA 0.00 0.15 0.87 -0.75 4.49 4.76 2kuoA9 SER -1 HB2 0.00 0.01 -0.14 -0.04 3.95 3.78 2kuoA9 SER -1 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 2kuoA9 LYS 360 H 0.00 0.11 0.14 -0.55 8.42 8.11 2kuoA9 LYS 360 HA 0.00 0.18 0.70 -0.75 4.32 4.44 2kuoA9 LYS 360 HB2 0.00 0.00 0.06 -0.04 1.87 1.89 2kuoA9 LYS 360 HB3 0.00 -0.07 0.04 -0.04 1.79 1.73 2kuoA9 LYS 360 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 2kuoA9 LYS 360 HG3 0.00 0.04 -0.04 -0.04 1.46 1.43 2kuoA9 LYS 360 HD2 0.00 -0.11 -0.22 -0.04 1.69 1.33 2kuoA9 LYS 360 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 2kuoA9 LYS 360 HE2 0.00 0.02 -0.11 -0.04 2.99 2.86 2kuoA9 LYS 360 HE3 0.00 0.07 -0.08 -0.04 2.99 2.94 2kuoA9 ALA 361 H 0.00 0.16 -0.01 -0.55 8.40 8.01 2kuoA9 ALA 361 HA 0.00 0.18 0.72 -0.75 4.34 4.49 2kuoA9 ALA 361 HB3 0.00 0.02 0.05 -0.04 1.41 1.45 2kuoA9 THR 362 H 0.00 0.13 -0.07 -0.55 8.28 7.80 2kuoA9 THR 362 HA 0.00 0.20 0.82 -0.75 4.39 4.66 2kuoA9 THR 362 HB 0.00 -0.00 0.08 -0.04 4.32 4.36 2kuoA9 THR 362 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.13 2kuoA9 ASP 363 H 0.00 0.13 0.08 -0.55 8.40 8.07 2kuoA9 ASP 363 HA 0.00 0.06 0.44 -0.75 4.63 4.37 2kuoA9 ASP 363 HB2 0.00 0.06 0.02 -0.04 2.71 2.75 2kuoA9 ASP 363 HB3 0.00 0.01 0.11 -0.04 2.70 2.78 2kuoA9 SER 364 H 0.00 0.18 0.26 -0.55 8.46 8.36 2kuoA9 SER 364 HA 0.00 0.03 0.31 -0.75 4.49 4.08 2kuoA9 SER 364 HB2 0.00 0.09 0.13 -0.04 3.95 4.13 2kuoA9 SER 364 HB3 0.00 -0.04 0.17 -0.04 3.93 4.02 2kuoA9 VAL 365 H 0.01 0.22 0.11 -0.55 8.24 8.02 2kuoA9 VAL 365 HA 0.00 0.14 0.67 -0.75 4.13 4.19 2kuoA9 VAL 365 HB 0.01 0.07 0.04 -0.04 2.12 2.20 2kuoA9 VAL 365 HG13 0.01 -0.01 0.01 -0.04 0.97 0.94 2kuoA9 VAL 365 HG23 0.01 -0.04 -0.22 -0.04 0.95 0.66 2kuoA9 LEU 366 H 0.00 0.48 -0.20 -0.55 8.37 8.11 2kuoA9 LEU 366 HA 0.00 0.08 0.32 -0.75 4.35 4.00 2kuoA9 LEU 366 HB2 0.00 0.02 0.05 -0.04 1.64 1.67 2kuoA9 LEU 366 HB3 0.00 0.01 0.03 -0.04 1.64 1.64 2kuoA9 LEU 366 HG 0.00 -0.01 0.08 -0.04 1.64 1.67 2kuoA9 LEU 366 HD13 0.00 0.02 -0.20 -0.04 0.93 0.71 2kuoA9 LEU 366 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2kuoA9 GLN 367 H 0.00 0.10 -0.37 -0.55 8.47 7.66 2kuoA9 GLN 367 HA 0.00 0.20 0.87 -0.75 4.36 4.67 2kuoA9 GLN 367 HB2 0.00 -0.02 -0.01 -0.04 2.15 2.08 2kuoA9 GLN 367 HB3 0.00 0.01 0.16 -0.04 2.02 2.15 2kuoA9 GLN 367 HG2 0.00 0.03 0.02 -0.04 2.40 2.42 2kuoA9 GLN 367 HG3 0.00 -0.01 -0.00 -0.04 2.39 2.34 2kuoA9 GLN 367 HE21 0.00 0.00 -0.09 -0.04 6.97 6.84 2kuoA9 GLN 367 HE22 0.00 0.00 -0.05 -0.04 7.69 7.61 2kuoA9 GLY 368 H 0.01 0.21 -0.16 -0.55 8.43 7.94 2kuoA9 GLY 368 HA2 0.01 0.03 0.23 -0.51 4.01 3.77 2kuoA9 GLY 368 HA3 0.01 0.14 0.52 -0.51 4.01 4.17 2kuoA9 SER 369 H 0.01 0.24 -0.05 -0.55 8.46 8.11 2kuoA9 SER 369 HA 0.01 0.13 0.56 -0.75 4.49 4.44 2kuoA9 SER 369 HB2 0.01 -0.01 0.20 -0.04 3.95 4.11 2kuoA9 SER 369 HB3 0.01 -0.00 0.11 -0.04 3.93 4.00 2kuoA9 GLU 370 H 0.01 0.48 0.28 -0.55 8.60 8.83 2kuoA9 GLU 370 HA 0.01 0.14 0.66 -0.75 4.29 4.34 2kuoA9 GLU 370 HB2 0.01 -0.14 0.16 -0.04 2.09 2.08 2kuoA9 GLU 370 HB3 0.01 0.01 0.02 -0.04 1.99 2.00 2kuoA9 GLU 370 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.22 2kuoA9 GLU 370 HG3 0.01 0.08 -0.20 -0.04 2.34 2.19 2kuoA9 GLY 371 H 0.01 0.09 0.09 -0.55 8.43 8.07 2kuoA9 GLY 371 HA2 0.01 0.18 0.47 -0.51 4.01 4.16 2kuoA9 GLY 371 HA3 0.01 0.02 0.38 -0.51 4.01 3.91 2kuoA9 ASN 372 H 0.01 0.24 0.08 -0.55 8.53 8.31 2kuoA9 ASN 372 HA 0.01 0.13 0.61 -0.75 4.76 4.75 2kuoA9 ASN 372 HB2 0.02 0.10 0.11 -0.04 2.88 3.07 2kuoA9 ASN 372 HB3 0.02 0.09 0.01 -0.04 2.79 2.88 2kuoA9 ASN 372 HD21 0.03 -0.00 -0.03 -0.04 7.03 6.99 2kuoA9 ASN 372 HD22 0.03 0.03 -0.05 -0.04 7.74 7.71 2kuoA9 LYS 373 H 0.01 0.13 0.17 -0.55 8.42 8.17 2kuoA9 LYS 373 HA 0.01 0.16 0.71 -0.75 4.32 4.44 2kuoA9 LYS 373 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 2kuoA9 LYS 373 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 2kuoA9 LYS 373 HG2 0.01 0.04 -0.05 -0.04 1.46 1.41 2kuoA9 LYS 373 HG3 0.01 -0.06 -0.03 -0.04 1.46 1.33 2kuoA9 LYS 373 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 2kuoA9 LYS 373 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 2kuoA9 LYS 373 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2kuoA9 LYS 373 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2kuoA9 VAL 374 H 0.02 0.04 0.14 -0.55 8.24 7.89 2kuoA9 VAL 374 HA 0.02 0.19 0.84 -0.75 4.13 4.43 2kuoA9 VAL 374 HB 0.02 0.07 0.05 -0.04 2.12 2.22 2kuoA9 VAL 374 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 2kuoA9 VAL 374 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.86 2kuoA9 LYS 375 H 0.02 0.16 0.11 -0.55 8.42 8.16 2kuoA9 LYS 375 HA 0.04 0.09 0.78 -0.75 4.32 4.47 2kuoA9 LYS 375 HB2 0.02 -0.02 0.10 -0.04 1.87 1.94 2kuoA9 LYS 375 HB3 0.03 0.10 0.00 -0.04 1.79 1.87 2kuoA9 LYS 375 HG2 0.02 -0.04 -0.12 -0.04 1.46 1.28 2kuoA9 LYS 375 HG3 0.02 0.03 -0.02 -0.04 1.46 1.44 2kuoA9 LYS 375 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 2kuoA9 LYS 375 HD3 0.03 0.02 -0.33 -0.04 1.68 1.36 2kuoA9 LYS 375 HE2 0.02 -0.03 -0.20 -0.04 2.99 2.74 2kuoA9 LYS 375 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 2kuoA9 ARG 376 H 0.06 0.05 0.09 -0.55 8.46 8.11 2kuoA9 ARG 376 HA 0.10 0.24 0.56 -0.75 4.34 4.48 2kuoA9 ARG 376 HB2 0.11 -0.13 -0.19 -0.04 1.90 1.64 2kuoA9 ARG 376 HB3 0.15 -0.08 -0.45 -0.04 1.80 1.38 2kuoA9 ARG 376 HG2 0.07 0.17 -0.75 -0.04 1.67 1.12 2kuoA9 ARG 376 HG3 0.07 0.11 -0.59 -0.04 1.67 1.22 2kuoA9 ARG 376 HD2 0.04 0.11 -0.13 -0.04 3.22 3.20 2kuoA9 ARG 376 HD3 0.05 -0.11 -0.34 -0.04 3.22 2.78 2kuoA9 THR 377 H 0.20 0.54 0.26 -0.55 8.28 8.73 2kuoA9 THR 377 HA 0.02 0.16 0.92 -0.75 4.39 4.74 2kuoA9 THR 377 HB 0.05 0.04 0.05 -0.04 4.32 4.42 2kuoA9 THR 377 HG23 0.11 0.07 0.01 -0.04 1.22 1.37 2kuoA9 SER 378 H -0.07 0.07 0.14 -0.55 8.46 8.05 2kuoA9 SER 378 HA 0.08 0.00 0.32 -0.75 4.49 4.14 2kuoA9 SER 378 HB2 -0.17 0.09 0.14 -0.04 3.95 3.97 2kuoA9 SER 378 HB3 -0.26 0.15 0.08 -0.04 3.93 3.86 2kuoA9 CYS 379 H -0.03 0.53 0.31 -0.55 8.50 8.76 2kuoA9 CYS 379 HA -0.54 0.03 0.58 -0.75 4.58 3.89 2kuoA9 CYS 379 HB2 -0.91 0.21 0.09 -0.04 2.97 2.32 2kuoA9 CYS 379 HB3 -0.53 -0.14 0.26 -0.04 2.97 2.53 2kuoA9 MET 380 H -0.46 0.14 0.22 -0.55 8.47 7.83 2kuoA9 MET 380 HA -0.24 0.29 0.30 -0.75 4.52 4.11 2kuoA9 MET 380 HB2 -0.36 0.07 0.04 -0.04 2.15 1.86 2kuoA9 MET 380 HB3 -0.57 -0.09 0.12 -0.04 2.03 1.46 2kuoA9 MET 380 HG2 -0.84 0.01 -0.30 -0.04 2.63 1.46 2kuoA9 MET 380 HG3 -0.30 -0.04 -0.19 -0.04 2.56 1.99 2kuoA9 MET 380 HE3 -0.47 -0.00 -0.02 -0.04 2.10 1.56 2kuoA9 TYR 381 H -0.15 0.04 -0.16 -0.55 8.29 7.47 2kuoA9 TYR 381 HA 0.02 0.20 0.54 -0.75 4.56 4.56 2kuoA9 TYR 381 HB2 0.05 -0.01 -0.12 -0.04 3.06 2.94 2kuoA9 TYR 381 HB3 0.05 0.01 -0.20 -0.04 2.98 2.80 2kuoA9 TYR 381 HD2 0.04 0.02 -0.04 -0.04 7.15 7.13 2kuoA9 TYR 381 HE2 0.06 0.02 -0.03 -0.04 6.85 6.85 2kuoA9 GLY 382 H -0.01 0.16 -0.64 -0.55 8.43 7.39 2kuoA9 GLY 382 HA2 -0.17 0.08 0.38 -0.51 4.01 3.79 2kuoA9 GLY 382 HA3 0.03 0.06 0.60 -0.51 4.01 4.18 2kuoA9 ALA 383 H 0.04 0.19 0.26 -0.55 8.40 8.35 2kuoA9 ALA 383 HA 0.30 0.16 0.59 -0.75 4.34 4.63 2kuoA9 ALA 383 HB3 0.08 0.02 0.13 -0.04 1.41 1.60 2kuoA9 ASN 384 H 0.12 0.31 -0.34 -0.55 8.53 8.07 2kuoA9 ASN 384 HA 0.06 0.10 0.39 -0.75 4.76 4.55 2kuoA9 ASN 384 HB2 0.14 0.17 0.09 -0.04 2.88 3.23 2kuoA9 ASN 384 HB3 0.05 -0.06 0.10 -0.04 2.79 2.84 2kuoA9 ASN 384 HD21 0.10 0.53 0.26 -0.04 7.03 7.88 2kuoA9 ASN 384 HD22 0.07 -0.07 0.07 -0.04 7.74 7.77 2kuoA9 CYS 385 H 0.16 0.16 -0.71 -0.55 8.50 7.55 2kuoA9 CYS 385 HA -0.15 -0.00 0.46 -0.75 4.58 4.12 2kuoA9 CYS 385 HB2 -0.28 -0.13 -0.00 -0.04 2.97 2.52 2kuoA9 CYS 385 HB3 0.39 -0.13 0.02 -0.04 2.97 3.21 2kuoA9 TYR 386 H -0.23 0.08 0.15 -0.55 8.29 7.74 2kuoA9 TYR 386 HA -0.07 0.20 0.33 -0.75 4.56 4.27 2kuoA9 TYR 386 HB2 -0.07 -0.00 0.14 -0.04 3.06 3.09 2kuoA9 TYR 386 HB3 -0.11 0.06 0.10 -0.04 2.98 2.98 2kuoA9 TYR 386 HD2 -0.15 0.02 -0.01 -0.04 7.15 6.96 2kuoA9 TYR 386 HE2 -0.05 -0.00 -0.02 -0.04 6.85 6.74 2kuoA9 ARG 387 H -0.51 -0.02 -0.71 -0.55 8.46 6.66 2kuoA9 ARG 387 HA -0.22 0.05 0.71 -0.75 4.34 4.13 2kuoA9 ARG 387 HB2 -1.29 0.06 0.01 -0.04 1.90 0.64 2kuoA9 ARG 387 HB3 -0.39 -0.08 0.03 -0.04 1.80 1.32 2kuoA9 ARG 387 HG2 -0.81 -0.07 -0.04 -0.04 1.67 0.71 2kuoA9 ARG 387 HG3 -0.38 0.02 0.00 -0.04 1.67 1.27 2kuoA9 ARG 387 HD2 -0.15 -0.04 0.03 -0.04 3.22 3.02 2kuoA9 ARG 387 HD3 -0.32 0.07 -0.07 -0.04 3.22 2.86 2kuoA9 LYS 388 H -0.03 0.00 0.21 -0.55 8.42 8.05 2kuoA9 LYS 388 HA 0.22 0.28 0.79 -0.75 4.32 4.86 2kuoA9 LYS 388 HB2 0.06 0.01 0.09 -0.04 1.87 1.99 2kuoA9 LYS 388 HB3 0.05 0.10 -0.10 -0.04 1.79 1.80 2kuoA9 LYS 388 HG2 0.04 -0.04 -0.18 -0.04 1.46 1.24 2kuoA9 LYS 388 HG3 0.03 0.01 -0.04 -0.04 1.46 1.43 2kuoA9 LYS 388 HD2 0.04 0.11 -0.02 -0.04 1.69 1.77 2kuoA9 LYS 388 HD3 0.02 -0.13 0.13 -0.04 1.68 1.66 2kuoA9 LYS 388 HE2 0.04 0.03 0.04 -0.04 2.99 3.06 2kuoA9 LYS 388 HE3 0.03 -0.06 0.01 -0.04 2.99 2.94 2kuoA9 ASN 389 H 0.03 -0.12 0.14 -0.55 8.53 8.03 2kuoA9 ASN 389 HA 0.07 0.21 0.51 -0.75 4.76 4.80 2kuoA9 ASN 389 HB2 0.04 -0.00 0.10 -0.04 2.88 2.98 2kuoA9 ASN 389 HB3 0.03 0.09 0.15 -0.04 2.79 3.02 2kuoA9 ASN 389 HD21 0.04 0.08 0.01 -0.04 7.03 7.11 2kuoA9 ASN 389 HD22 0.05 0.08 -0.02 -0.04 7.74 7.81 2kuoA9 PRO 390 HA 0.20 0.15 0.30 -0.51 4.44 4.58 2kuoA9 PRO 390 HB2 0.02 0.05 -0.01 -0.04 2.28 2.29 2kuoA9 PRO 390 HB3 -0.01 0.10 0.12 -0.04 2.02 2.18 2kuoA9 PRO 390 HG2 0.02 0.00 0.07 -0.04 2.03 2.08 2kuoA9 PRO 390 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 2kuoA9 PRO 390 HD2 0.04 0.04 0.25 -0.04 3.68 3.97 2kuoA9 PRO 390 HD3 0.03 0.26 0.25 -0.04 3.65 4.14 2kuoA9 VAL 391 H 0.05 0.09 -0.44 -0.55 8.24 7.39 2kuoA9 VAL 391 HA -0.04 0.13 0.42 -0.75 4.13 3.89 2kuoA9 VAL 391 HB 0.03 -0.03 0.01 -0.04 2.12 2.09 2kuoA9 VAL 391 HG13 0.11 0.02 -0.09 -0.04 0.97 0.97 2kuoA9 VAL 391 HG23 0.02 0.02 0.01 -0.04 0.95 0.96 2kuoA9 HIS 392 H -0.00 0.26 -0.26 -0.55 8.41 7.87 2kuoA9 HIS 392 HA -0.70 0.04 0.37 -0.75 4.63 3.59 2kuoA9 HIS 392 HB2 -0.20 -0.12 0.05 -0.04 3.26 2.96 2kuoA9 HIS 392 HB3 -0.51 0.24 -0.05 -0.04 3.20 2.83 2kuoA9 HIS 392 HD2 -1.30 0.12 -0.22 -0.04 6.97 5.52 2kuoA9 HIS 392 HE1 0.31 -0.09 0.02 -0.04 7.75 7.95 2kuoA9 PHE 393 H 0.02 0.17 -0.56 -0.55 8.34 7.42 2kuoA9 PHE 393 HA -0.12 0.35 0.59 -0.75 4.62 4.69 2kuoA9 PHE 393 HB2 -0.11 0.07 0.03 -0.04 3.15 3.09 2kuoA9 PHE 393 HB3 -0.10 -0.04 0.07 -0.04 3.06 2.94 2kuoA9 PHE 393 HD2 -0.26 -0.03 -0.13 -0.04 7.28 6.82 2kuoA9 PHE 393 HE2 -0.28 -0.03 -0.27 -0.04 7.38 6.76 2kuoA9 PHE 393 HZ -0.14 0.09 -0.04 -0.04 7.32 7.19 2kuoA9 GLN 394 H -0.21 0.18 -0.38 -0.55 8.47 7.52 2kuoA9 GLN 394 HA -0.01 0.09 0.60 -0.75 4.36 4.28 2kuoA9 GLN 394 HB2 -0.01 -0.06 0.08 -0.04 2.15 2.12 2kuoA9 GLN 394 HB3 -0.03 0.09 0.12 -0.04 2.02 2.15 2kuoA9 GLN 394 HG2 -0.00 -0.14 0.05 -0.04 2.40 2.27 2kuoA9 GLN 394 HG3 -0.11 0.24 0.07 -0.04 2.39 2.55 2kuoA9 GLN 394 HE21 0.16 -0.00 -0.11 -0.04 6.97 6.98 2kuoA9 GLN 394 HE22 0.05 -0.02 -0.10 -0.04 7.69 7.57 2kuoA9 HIS 395 H -0.68 0.26 -0.15 -0.55 8.41 7.29 2kuoA9 HIS 395 HA -0.05 0.20 0.87 -0.75 4.63 4.89 2kuoA9 HIS 395 HB2 -0.28 -0.04 0.07 -0.04 3.26 2.97 2kuoA9 HIS 395 HB3 -0.17 -0.01 -0.01 -0.04 3.20 2.96 2kuoA9 HIS 395 HD2 -0.19 -0.07 -0.04 -0.04 6.97 6.62 2kuoA9 HIS 395 HE1 -0.70 -0.07 -0.00 -0.04 7.75 6.93 2kuoA9 PHE 396 H -0.30 0.19 -0.14 -0.55 8.34 7.53 2kuoA9 PHE 396 HA -0.02 0.30 1.00 -0.75 4.62 5.15 2kuoA9 PHE 396 HB2 -0.44 0.22 0.18 -0.04 3.15 3.07 2kuoA9 PHE 396 HB3 -0.23 -0.05 0.07 -0.04 3.06 2.81 2kuoA9 PHE 396 HD2 -0.15 0.13 -0.09 -0.04 7.28 7.13 2kuoA9 PHE 396 HE2 0.07 -0.02 -0.02 -0.04 7.38 7.37 2kuoA9 PHE 396 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.21 2kuoA9 SER 397 H 0.16 0.43 -0.13 -0.55 8.46 8.37 2kuoA9 SER 397 HA 0.24 0.18 0.62 -0.75 4.49 4.77 2kuoA9 SER 397 HB2 0.26 -0.08 -0.35 -0.04 3.95 3.74 2kuoA9 SER 397 HB3 0.15 0.03 -0.30 -0.04 3.93 3.78 2kuoA9 HIS 398 H 0.17 0.13 0.11 -0.55 8.41 8.28 2kuoA9 HIS 398 HA -0.52 0.15 0.80 -0.75 4.63 4.30 2kuoA9 HIS 398 HB2 0.14 -0.01 -0.09 -0.04 3.26 3.25 2kuoA9 HIS 398 HB3 -0.02 0.09 -0.09 -0.04 3.20 3.14 2kuoA9 HIS 398 HD2 0.07 0.03 -0.26 -0.04 6.97 6.77 2kuoA9 HIS 398 HE1 -0.73 0.10 -0.21 -0.04 7.75 6.87 2kuoA9 PRO 399 HA -0.23 0.01 0.45 -0.51 4.44 4.16 2kuoA9 PRO 399 HB2 -0.04 0.09 0.08 -0.04 2.28 2.37 2kuoA9 PRO 399 HB3 -0.07 0.05 0.13 -0.04 2.02 2.09 2kuoA9 PRO 399 HG2 -0.04 0.10 0.16 -0.04 2.03 2.21 2kuoA9 PRO 399 HG3 -0.08 -0.03 0.18 -0.04 2.03 2.06 2kuoA9 PRO 399 HD2 -0.16 0.15 0.07 -0.04 3.68 3.69 2kuoA9 PRO 399 HD3 -0.82 0.12 0.19 -0.04 3.65 3.09 2kuoA9 GLY 400 H 0.04 0.16 0.27 -0.55 8.43 8.35 2kuoA9 GLY 400 HA2 0.03 0.02 0.33 -0.51 4.01 3.88 2kuoA9 GLY 400 HA3 0.01 0.18 0.79 -0.51 4.01 4.49 2kuoA9 ASP 401 H 0.04 0.40 0.17 -0.55 8.40 8.47 2kuoA9 ASP 401 HA 0.05 0.22 0.88 -0.75 4.63 5.02 2kuoA9 ASP 401 HB2 0.12 0.10 0.04 -0.04 2.71 2.93 2kuoA9 ASP 401 HB3 0.13 -0.08 0.20 -0.04 2.70 2.91 2kuoA9 SER 402 H 0.06 0.19 0.17 -0.55 8.46 8.33 2kuoA9 SER 402 HA 0.05 0.12 0.25 -0.75 4.49 4.16 2kuoA9 SER 402 HB2 0.03 0.04 0.13 -0.04 3.95 4.12 2kuoA9 SER 402 HB3 0.04 -0.02 0.11 -0.04 3.93 4.03 2kuoA9 ASP 403 H 0.10 -0.01 -0.27 -0.55 8.40 7.68 2kuoA9 ASP 403 HA 0.05 0.25 0.45 -0.75 4.63 4.63 2kuoA9 ASP 403 HB2 0.09 -0.05 0.01 -0.04 2.71 2.72 2kuoA9 ASP 403 HB3 0.05 0.11 0.16 -0.04 2.70 2.98 2kuoA9 TYR 404 H 0.18 0.33 -0.42 -0.55 8.29 7.83 2kuoA9 TYR 404 HA -0.00 -0.02 0.48 -0.75 4.56 4.27 2kuoA9 TYR 404 HB2 0.04 -0.01 -0.09 -0.04 3.06 2.97 2kuoA9 TYR 404 HB3 0.02 0.08 -0.05 -0.04 2.98 2.99 2kuoA9 TYR 404 HD2 -0.02 -0.01 -0.33 -0.04 7.15 6.76 2kuoA9 TYR 404 HE2 -0.08 0.07 0.00 -0.04 6.85 6.79 2kuoA9 GLY 405 H -0.77 -0.16 0.18 -0.55 8.43 7.14 2kuoA9 GLY 405 HA2 -0.18 0.11 0.36 -0.51 4.01 3.79 2kuoA9 GLY 405 HA3 -0.15 0.13 0.26 -0.51 4.01 3.75 2kuoA9 GLY 406 H -0.53 -0.16 0.21 -0.55 8.43 7.40 2kuoA9 GLY 406 HA2 -0.29 0.05 0.33 -0.51 4.01 3.59 2kuoA9 GLY 406 HA3 -0.23 0.21 0.54 -0.51 4.01 4.02 2kuoA9 VAL 407 H -0.17 -0.04 0.03 -0.55 8.24 7.51 2kuoA9 VAL 407 HA -0.08 0.19 0.41 -0.75 4.13 3.89 2kuoA9 VAL 407 HB -0.05 0.04 0.09 -0.04 2.12 2.15 2kuoA9 VAL 407 HG13 -0.07 -0.00 -0.10 -0.04 0.97 0.76 2kuoA9 VAL 407 HG23 -0.06 -0.02 -0.04 -0.04 0.95 0.78 2kuoA9 GLN 408 H -0.13 -0.05 -0.44 -0.55 8.47 7.31 2kuoA9 GLN 408 HA -0.07 0.16 0.82 -0.75 4.36 4.52 2kuoA9 GLN 408 HB2 -0.10 -0.10 0.02 -0.04 2.15 1.93 2kuoA9 GLN 408 HB3 -0.14 0.14 0.02 -0.04 2.02 2.01 2kuoA9 GLN 408 HG2 -0.11 -0.17 -0.06 -0.04 2.40 2.02 2kuoA9 GLN 408 HG3 -0.08 0.02 0.07 -0.04 2.39 2.36 2kuoA9 GLN 408 HE21 -0.12 0.01 0.00 -0.04 6.97 6.82 2kuoA9 GLN 408 HE22 -0.07 -0.01 0.02 -0.04 7.69 7.59 2kuoA9 ILE 409 H -0.07 0.16 0.11 -0.55 8.25 7.90 2kuoA9 ILE 409 HA -0.06 0.06 0.37 -0.75 4.18 3.80 2kuoA9 ILE 409 HB -0.05 0.25 0.14 -0.04 1.89 2.19 2kuoA9 ILE 409 HG12 -0.05 -0.00 0.16 -0.04 1.49 1.56 2kuoA9 ILE 409 HG13 -0.06 -0.18 0.14 -0.04 1.21 1.06 2kuoA9 ILE 409 HG23 -0.05 0.00 0.04 -0.04 0.93 0.89 2kuoA9 ILE 409 HD13 -0.04 0.02 0.01 -0.04 0.88 0.83 2kuoA9 VAL 410 H -0.09 0.05 -0.13 -0.55 8.24 7.52 2kuoA9 VAL 410 HA -0.09 -0.02 0.36 -0.75 4.13 3.63 2kuoA9 VAL 410 HB -0.09 0.02 0.08 -0.04 2.12 2.09 2kuoA9 VAL 410 HG13 -0.16 -0.00 0.05 -0.04 0.97 0.82 2kuoA9 VAL 410 HG23 -0.15 0.00 -0.08 -0.04 0.95 0.69 2kuoA9 GLY 411 H -0.09 0.06 0.19 -0.55 8.43 8.04 2kuoA9 GLY 411 HA2 -0.10 0.14 0.45 -0.51 4.01 3.99 2kuoA9 GLY 411 HA3 -0.11 0.20 0.80 -0.51 4.01 4.39 2kuoA9 GLN 412 H -0.07 0.33 0.22 -0.55 8.47 8.41 2kuoA9 GLN 412 HA -0.03 0.14 0.83 -0.75 4.36 4.54 2kuoA9 GLN 412 HB2 -0.04 -0.06 0.07 -0.04 2.15 2.08 2kuoA9 GLN 412 HB3 -0.06 0.03 -0.13 -0.04 2.02 1.82 2kuoA9 GLN 412 HG2 -0.08 0.12 -0.06 -0.04 2.40 2.34 2kuoA9 GLN 412 HG3 -0.07 0.20 0.10 -0.04 2.39 2.58 2kuoA9 GLN 412 HE21 -0.04 0.00 -0.09 -0.04 6.97 6.80 2kuoA9 GLN 412 HE22 -0.04 -0.09 -0.11 -0.04 7.69 7.41 2kuoA9 ASP 413 H -0.05 0.68 0.35 -0.55 8.40 8.83 2kuoA9 ASP 413 HA -0.03 0.04 0.56 -0.75 4.63 4.45 2kuoA9 ASP 413 HB2 -0.03 0.22 -0.04 -0.04 2.71 2.83 2kuoA9 ASP 413 HB3 -0.03 0.02 0.00 -0.04 2.70 2.65 2kuoA9 GLU 414 H -0.02 0.19 0.08 -0.55 8.60 8.30 2kuoA9 GLU 414 HA -0.03 0.19 0.69 -0.75 4.29 4.39 2kuoA9 GLU 414 HB2 -0.02 0.03 0.03 -0.04 2.09 2.09 2kuoA9 GLU 414 HB3 -0.03 0.06 0.11 -0.04 1.99 2.10 2kuoA9 GLU 414 HG2 -0.05 0.05 -0.26 -0.04 2.34 2.04 2kuoA9 GLU 414 HG3 -0.04 -0.12 -0.45 -0.04 2.34 1.69 2kuoA9 THR 415 H -0.02 0.04 -0.04 -0.55 8.28 7.71 2kuoA9 THR 415 HA -0.01 0.14 0.44 -0.75 4.39 4.21 2kuoA9 THR 415 HB -0.01 0.09 0.03 -0.04 4.32 4.40 2kuoA9 THR 415 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.22 2kuoA9 ASP 416 H -0.02 -0.16 0.06 -0.55 8.40 7.73 2kuoA9 ASP 416 HA -0.01 0.15 0.39 -0.75 4.63 4.40 2kuoA9 ASP 416 HB2 -0.00 0.14 -0.20 -0.04 2.71 2.61 2kuoA9 ASP 416 HB3 -0.01 -0.07 -0.18 -0.04 2.70 2.40 2kuoA9 ASP 417 H -0.02 -0.11 0.10 -0.55 8.40 7.81 2kuoA9 ASP 417 HA -0.03 -0.04 0.37 -0.75 4.63 4.17 2kuoA9 ASP 417 HB2 -0.03 -0.10 -0.14 -0.04 2.71 2.40 2kuoA9 ASP 417 HB3 -0.03 0.35 0.22 -0.04 2.70 3.20 2kuoA9 ARG 418 H -0.04 0.11 0.16 -0.55 8.46 8.13 2kuoA9 ARG 418 HA -0.08 0.03 0.24 -0.75 4.34 3.77 2kuoA9 ARG 418 HB2 -0.13 0.35 0.25 -0.04 1.90 2.33 2kuoA9 ARG 418 HB3 -0.07 0.16 0.37 -0.04 1.80 2.21 2kuoA9 ARG 418 HG2 -0.04 -0.21 -0.63 -0.04 1.67 0.76 2kuoA9 ARG 418 HG3 -0.05 -0.12 -0.24 -0.04 1.67 1.22 2kuoA9 ARG 418 HD2 -0.05 0.17 -0.57 -0.04 3.22 2.73 2kuoA9 ARG 418 HD3 -0.04 0.05 -0.12 -0.04 3.22 3.07 2kuoA9 PRO 419 HA -0.03 -0.02 0.50 -0.51 4.44 4.38 2kuoA9 PRO 419 HB2 -0.02 0.12 -0.02 -0.04 2.28 2.32 2kuoA9 PRO 419 HB3 -0.06 -0.02 0.12 -0.04 2.02 2.02 2kuoA9 PRO 419 HG2 -0.57 0.08 -0.01 -0.04 2.03 1.50 2kuoA9 PRO 419 HG3 -0.26 0.01 0.05 -0.04 2.03 1.79 2kuoA9 PRO 419 HD2 -0.19 0.29 0.27 -0.04 3.68 4.01 2kuoA9 PRO 419 HD3 -0.12 0.07 0.15 -0.04 3.65 3.70 2kuoA9 GLU 420 H 0.02 0.06 0.20 -0.55 8.60 8.33 2kuoA9 GLU 420 HA -0.02 0.25 0.81 -0.75 4.29 4.57 2kuoA9 GLU 420 HB2 0.01 -0.04 0.11 -0.04 2.09 2.12 2kuoA9 GLU 420 HB3 -0.02 0.03 0.11 -0.04 1.99 2.08 2kuoA9 GLU 420 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.30 2kuoA9 GLU 420 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.31 2kuoA9 CYS 421 H -0.20 0.55 0.20 -0.55 8.50 8.50 2kuoA9 CYS 421 HA -0.13 0.10 0.32 -0.75 4.58 4.11 2kuoA9 CYS 421 HB2 -1.23 0.13 -0.09 -0.04 2.97 1.75 2kuoA9 CYS 421 HB3 -0.15 -0.01 0.07 -0.04 2.97 2.84 2kuoA9 PRO 422 HA -0.09 0.11 0.41 -0.51 4.44 4.37 2kuoA9 PRO 422 HB2 -0.33 -0.01 0.00 -0.04 2.28 1.90 2kuoA9 PRO 422 HB3 -0.19 0.04 0.11 -0.04 2.02 1.93 2kuoA9 PRO 422 HG2 -0.21 0.02 0.07 -0.04 2.03 1.87 2kuoA9 PRO 422 HG3 -0.13 0.09 0.10 -0.04 2.03 2.05 2kuoA9 PRO 422 HD2 -0.12 0.04 0.18 -0.04 3.68 3.74 2kuoA9 PRO 422 HD3 -0.62 0.23 0.19 -0.04 3.65 3.42 2kuoA9 TYR 423 H 0.19 0.09 -0.35 -0.55 8.29 7.67 2kuoA9 TYR 423 HA -0.03 0.19 0.62 -0.75 4.56 4.59 2kuoA9 TYR 423 HB2 -0.03 -0.02 -0.03 -0.04 3.06 2.95 2kuoA9 TYR 423 HB3 -0.03 0.01 -0.02 -0.04 2.98 2.90 2kuoA9 TYR 423 HD2 -0.13 0.00 -0.03 -0.04 7.15 6.96 2kuoA9 TYR 423 HE2 -0.15 0.02 -0.03 -0.04 6.85 6.64 2kuoA9 GLY 424 H 0.05 0.41 -0.53 -0.55 8.43 7.81 2kuoA9 GLY 424 HA2 0.04 0.10 0.32 -0.51 4.01 3.95 2kuoA9 GLY 424 HA3 0.06 0.07 0.45 -0.51 4.01 4.08 2kuoA9 PRO 425 HA 0.20 0.11 0.43 -0.51 4.44 4.67 2kuoA9 PRO 425 HB2 0.08 0.02 -0.03 -0.04 2.28 2.31 2kuoA9 PRO 425 HB3 0.09 0.09 -0.10 -0.04 2.02 2.06 2kuoA9 PRO 425 HG2 0.07 0.03 0.06 -0.04 2.03 2.15 2kuoA9 PRO 425 HG3 0.06 -0.01 0.15 -0.04 2.03 2.18 2kuoA9 PRO 425 HD2 0.07 0.10 0.28 -0.04 3.68 4.09 2kuoA9 PRO 425 HD3 0.06 0.22 0.28 -0.04 3.65 4.17 2kuoA9 SER 426 H 0.12 0.20 -0.22 -0.55 8.46 8.02 2kuoA9 SER 426 HA 0.12 0.08 0.40 -0.75 4.49 4.34 2kuoA9 SER 426 HB2 0.10 -0.05 0.07 -0.04 3.95 4.03 2kuoA9 SER 426 HB3 0.14 0.21 0.04 -0.04 3.93 4.27 2kuoA9 CYS 427 H 0.20 0.22 -0.88 -0.55 8.50 7.49 2kuoA9 CYS 427 HA -0.09 -0.09 0.35 -0.75 4.58 4.00 2kuoA9 CYS 427 HB2 0.28 -0.09 -0.13 -0.04 2.97 2.98 2kuoA9 CYS 427 HB3 0.47 0.14 0.02 -0.04 2.97 3.56 2kuoA9 TYR 428 H -0.48 0.12 0.17 -0.55 8.29 7.55 2kuoA9 TYR 428 HA -0.06 0.24 0.68 -0.75 4.56 4.66 2kuoA9 TYR 428 HB2 -0.05 -0.05 0.14 -0.04 3.06 3.06 2kuoA9 TYR 428 HB3 -0.04 0.11 -0.07 -0.04 2.98 2.94 2kuoA9 TYR 428 HD2 -0.05 0.20 0.03 -0.04 7.15 7.29 2kuoA9 TYR 428 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.75 2kuoA9 ARG 429 H -0.35 0.05 -0.11 -0.55 8.46 7.50 2kuoA9 ARG 429 HA -0.38 0.01 0.38 -0.75 4.34 3.60 2kuoA9 ARG 429 HB2 -0.61 0.01 0.04 -0.04 1.90 1.29 2kuoA9 ARG 429 HB3 -0.42 0.05 -0.05 -0.04 1.80 1.34 2kuoA9 ARG 429 HG2 -0.80 -0.10 0.06 -0.04 1.67 0.79 2kuoA9 ARG 429 HG3 -0.81 0.02 0.00 -0.04 1.67 0.84 2kuoA9 ARG 429 HD2 -0.75 -0.00 -0.01 -0.04 3.22 2.42 2kuoA9 ARG 429 HD3 -1.40 0.02 -0.01 -0.04 3.22 1.79 2kuoA9 LYS 430 H -0.11 0.11 0.20 -0.55 8.42 8.07 2kuoA9 LYS 430 HA -0.01 0.07 0.44 -0.75 4.32 4.07 2kuoA9 LYS 430 HB2 -0.03 -0.04 0.24 -0.04 1.87 2.00 2kuoA9 LYS 430 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.81 2kuoA9 LYS 430 HG2 0.03 0.10 0.13 -0.04 1.46 1.68 2kuoA9 LYS 430 HG3 0.01 -0.03 0.07 -0.04 1.46 1.48 2kuoA9 LYS 430 HD2 0.02 0.04 -0.01 -0.04 1.69 1.69 2kuoA9 LYS 430 HD3 0.03 0.01 0.02 -0.04 1.68 1.69 2kuoA9 LYS 430 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2kuoA9 LYS 430 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2kuoA9 ASN 431 H 0.03 0.36 0.19 -0.55 8.53 8.56 2kuoA9 ASN 431 HA 0.02 0.09 0.33 -0.75 4.76 4.45 2kuoA9 ASN 431 HB2 0.00 0.29 0.11 -0.04 2.88 3.25 2kuoA9 ASN 431 HB3 0.08 -0.06 -0.01 -0.04 2.79 2.76 2kuoA9 ASN 431 HD21 0.13 0.05 -0.03 -0.04 7.03 7.14 2kuoA9 ASN 431 HD22 0.08 0.08 -0.02 -0.04 7.74 7.84 2kuoA9 PRO 432 HA 0.04 0.15 0.44 -0.51 4.44 4.55 2kuoA9 PRO 432 HB2 0.02 0.08 0.00 -0.04 2.28 2.34 2kuoA9 PRO 432 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 2kuoA9 PRO 432 HG2 0.03 0.03 0.09 -0.04 2.03 2.13 2kuoA9 PRO 432 HG3 0.02 0.09 0.08 -0.04 2.03 2.17 2kuoA9 PRO 432 HD2 0.03 0.10 0.22 -0.04 3.68 3.99 2kuoA9 PRO 432 HD3 0.02 0.17 0.14 -0.04 3.65 3.94 2kuoA9 GLN 433 H 0.06 0.11 -0.17 -0.55 8.47 7.92 2kuoA9 GLN 433 HA 0.04 0.15 0.38 -0.75 4.36 4.18 2kuoA9 GLN 433 HB2 0.04 0.02 0.07 -0.04 2.15 2.24 2kuoA9 GLN 433 HB3 0.07 -0.01 0.04 -0.04 2.02 2.08 2kuoA9 GLN 433 HG2 0.05 0.02 -0.02 -0.04 2.40 2.40 2kuoA9 GLN 433 HG3 0.07 0.02 -0.12 -0.04 2.39 2.32 2kuoA9 GLN 433 HE21 0.03 -0.06 0.12 -0.04 6.97 7.02 2kuoA9 GLN 433 HE22 0.01 0.05 0.00 -0.04 7.69 7.72 2kuoA9 HIS 434 H 0.17 0.05 -0.36 -0.55 8.41 7.72 2kuoA9 HIS 434 HA 0.20 0.05 0.37 -0.75 4.63 4.49 2kuoA9 HIS 434 HB2 0.03 -0.04 0.03 -0.04 3.26 3.25 2kuoA9 HIS 434 HB3 0.04 0.28 0.12 -0.04 3.20 3.59 2kuoA9 HIS 434 HD2 0.04 0.12 -0.09 -0.04 6.97 7.00 2kuoA9 HIS 434 HE1 -0.31 -0.08 -0.03 -0.04 7.75 7.29 2kuoA9 LYS 435 H 0.09 0.29 -0.15 -0.55 8.42 8.10 2kuoA9 LYS 435 HA -0.01 0.11 0.33 -0.75 4.32 4.00 2kuoA9 LYS 435 HB2 0.01 0.05 0.06 -0.04 1.87 1.95 2kuoA9 LYS 435 HB3 -0.04 0.01 0.07 -0.04 1.79 1.79 2kuoA9 LYS 435 HG2 -0.12 0.02 -0.00 -0.04 1.46 1.31 2kuoA9 LYS 435 HG3 0.15 0.01 0.08 -0.04 1.46 1.67 2kuoA9 LYS 435 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 2kuoA9 LYS 435 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.56 2kuoA9 LYS 435 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.85 2kuoA9 LYS 435 HE3 -0.04 0.02 -0.00 -0.04 2.99 2.92 2kuoA9 ILE 436 H 0.03 0.07 -0.76 -0.55 8.25 7.04 2kuoA9 ILE 436 HA 0.01 0.07 0.52 -0.75 4.18 4.02 2kuoA9 ILE 436 HB 0.02 0.07 0.18 -0.04 1.89 2.12 2kuoA9 ILE 436 HG12 0.01 -0.03 -0.00 -0.04 1.49 1.42 2kuoA9 ILE 436 HG13 0.02 0.20 0.03 -0.04 1.21 1.42 2kuoA9 ILE 436 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.74 2kuoA9 ILE 436 HD13 0.01 -0.06 -0.08 -0.04 0.88 0.71 2kuoA9 GLU 437 H 0.03 0.35 -0.04 -0.55 8.60 8.39 2kuoA9 GLU 437 HA -0.09 0.04 0.45 -0.75 4.29 3.93 2kuoA9 GLU 437 HB2 -0.01 0.00 0.13 -0.04 2.09 2.17 2kuoA9 GLU 437 HB3 -0.25 -0.07 0.04 -0.04 1.99 1.67 2kuoA9 GLU 437 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 2kuoA9 GLU 437 HG3 0.06 0.43 0.14 -0.04 2.34 2.93 2kuoA9 TYR 438 H 0.08 0.56 0.05 -0.55 8.29 8.43 2kuoA9 TYR 438 HA -0.10 0.36 0.71 -0.75 4.56 4.78 2kuoA9 TYR 438 HB2 -0.41 -0.02 -0.04 -0.04 3.06 2.55 2kuoA9 TYR 438 HB3 -0.24 -0.08 -0.30 -0.04 2.98 2.32 2kuoA9 TYR 438 HD2 -0.04 0.21 -0.23 -0.04 7.15 7.05 2kuoA9 TYR 438 HE2 0.06 -0.03 -0.04 -0.04 6.85 6.80 2kuoA9 ARG 439 H -0.03 0.60 0.18 -0.55 8.46 8.66 2kuoA9 ARG 439 HA 0.08 0.24 0.72 -0.75 4.34 4.62 2kuoA9 ARG 439 HB2 0.02 -0.06 -0.09 -0.04 1.90 1.73 2kuoA9 ARG 439 HB3 -0.00 0.09 -0.12 -0.04 1.80 1.73 2kuoA9 ARG 439 HG2 -0.03 0.28 -0.32 -0.04 1.67 1.56 2kuoA9 ARG 439 HG3 -0.02 -0.17 -0.15 -0.04 1.67 1.29 2kuoA9 ARG 439 HD2 -0.01 -0.07 -0.12 -0.04 3.22 2.98 2kuoA9 ARG 439 HD3 -0.02 -0.04 -0.11 -0.04 3.22 3.01 2kuoA9 HIS 440 H 0.19 0.25 0.06 -0.55 8.41 8.36 2kuoA9 HIS 440 HA 0.05 0.07 0.90 -0.75 4.63 4.89 2kuoA9 HIS 440 HB2 0.03 0.01 0.17 -0.04 3.26 3.43 2kuoA9 HIS 440 HB3 0.05 0.03 -0.00 -0.04 3.20 3.23 2kuoA9 HIS 440 HD2 0.11 0.23 0.01 -0.04 6.97 7.28 2kuoA9 HIS 440 HE1 -0.37 0.04 -0.16 -0.04 7.75 7.21 2kuoA9 ASN 441 H 0.04 0.14 0.04 -0.55 8.53 8.21 2kuoA9 ASN 441 HA 0.05 0.22 0.85 -0.75 4.76 5.13 2kuoA9 ASN 441 HB2 0.02 -0.02 -0.08 -0.04 2.88 2.76 2kuoA9 ASN 441 HB3 0.02 0.02 0.07 -0.04 2.79 2.86 2kuoA9 ASN 441 HD21 0.01 0.00 -0.11 -0.04 7.03 6.89 2kuoA9 ASN 441 HD22 0.01 0.02 -0.18 -0.04 7.74 7.54 2kuoA9 THR 442 H 0.03 0.19 0.15 -0.55 8.28 8.10 2kuoA9 THR 442 HA 0.04 0.16 0.99 -0.75 4.39 4.82 2kuoA9 THR 442 HB 0.03 0.05 -0.06 -0.04 4.32 4.30 2kuoA9 THR 442 HG23 0.04 0.01 -0.09 -0.04 1.22 1.14 2kuoA9 LEU 443 H 0.02 0.22 0.15 -0.55 8.37 8.22 2kuoA9 LEU 443 HA 0.01 0.24 0.89 -0.75 4.35 4.74 2kuoA9 LEU 443 HB2 0.01 -0.06 0.07 -0.04 1.64 1.62 2kuoA9 LEU 443 HB3 0.01 0.05 -0.02 -0.04 1.64 1.64 2kuoA9 LEU 443 HG 0.02 0.00 0.03 -0.04 1.64 1.66 2kuoA9 LEU 443 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 2kuoA9 LEU 443 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 2kuoA9 PRO 444 HA 0.01 0.13 0.29 -0.51 4.44 4.36 2kuoA9 PRO 444 HB2 0.01 -0.16 0.05 -0.04 2.28 2.14 2kuoA9 PRO 444 HB3 0.01 0.11 0.13 -0.04 2.02 2.22 2kuoA9 PRO 444 HG2 0.01 -0.06 0.12 -0.04 2.03 2.05 2kuoA9 PRO 444 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 2kuoA9 PRO 444 HD2 0.01 0.10 0.23 -0.04 3.68 3.98 2kuoA9 PRO 444 HD3 0.01 0.20 0.19 -0.04 3.65 4.01 2kuoA9 VAL 445 H 0.01 0.10 -0.17 -0.55 8.24 7.64 2kuoA9 VAL 445 HA 0.01 -0.02 0.22 -0.75 4.13 3.58 2kuoA9 VAL 445 HB 0.01 0.02 -0.14 -0.04 2.12 1.97 2kuoA9 VAL 445 HG13 0.01 0.07 -0.07 -0.04 0.97 0.94 2kuoA9 VAL 445 HG23 0.01 -0.00 0.08 -0.04 0.95 0.99 2kuoA9 ARG 446 H 0.01 -0.11 -0.74 -0.55 8.46 7.07 2kuoA9 ARG 446 HA 0.01 0.18 0.27 -0.75 4.34 4.04 2kuoA9 ARG 446 HB2 0.01 0.08 0.01 -0.04 1.90 1.97 2kuoA9 ARG 446 HB3 0.01 -0.05 0.00 -0.04 1.80 1.71 2kuoA9 ARG 446 HG2 0.01 0.05 0.03 -0.04 1.67 1.71 2kuoA9 ARG 446 HG3 0.01 -0.02 -0.00 -0.04 1.67 1.61 2kuoA9 ARG 446 HD2 0.01 -0.02 -0.17 -0.04 3.22 2.99 2kuoA9 ARG 446 HD3 0.01 0.04 0.05 -0.04 3.22 3.27 2kuoA9 ASN 447 H 0.01 -0.03 -0.09 -0.55 8.53 7.87 2kuoA9 ASN 447 HA 0.00 0.29 0.73 -0.75 4.76 5.03 2kuoA9 ASN 447 HB2 0.00 0.04 0.15 -0.04 2.88 3.04 2kuoA9 ASN 447 HB3 0.00 0.01 -0.01 -0.04 2.79 2.74 2kuoA9 ASN 447 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.98 2kuoA9 ASN 447 HD22 0.01 0.01 -0.01 -0.04 7.74 7.70 2kuoA9 VAL 448 H 0.00 0.16 -0.73 -0.55 8.24 7.13 2kuoA9 VAL 448 HA 0.00 0.12 0.26 -0.75 4.13 3.76 2kuoA9 VAL 448 HB 0.00 0.03 0.01 -0.04 2.12 2.12 2kuoA9 VAL 448 HG13 0.00 -0.05 -0.12 -0.04 0.97 0.76 2kuoA9 VAL 448 HG23 0.00 0.08 -0.04 -0.04 0.95 0.95