============================================================================= 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. HIS 3 0.900 -23.634 5.722 18.507 -99.200 -91.000 TRP 11 1.040 -21.189 6.392 -1.598 -99.200 -91.000 TRP6 11 1.020 -19.375 6.043 -3.120 -99.200 -91.000 TRP 13 1.040 -21.095 -5.403 -2.700 -99.200 -91.000 TRP6 13 1.020 -19.859 -6.420 -4.488 -99.200 -91.000 TYR 26 0.840 -7.434 6.532 -11.907 -99.200 -91.000 TRP 31 1.040 -12.717 14.357 -5.656 -99.200 -91.000 TRP6 31 1.020 -12.134 12.581 -4.151 -99.200 -91.000 HIS 37 0.900 -9.675 7.532 -15.898 -99.200 -91.000 TYR 38 0.840 -10.871 2.026 -11.552 -99.200 -91.000 PHE 40 1.000 -16.885 5.237 -8.420 -99.200 -91.000 TRP 52 1.040 -10.334 8.907 -0.029 -99.200 -91.000 TRP6 52 1.020 -9.855 6.595 -0.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ityA11 GLU 373 H 0.02 0.26 0.10 -0.55 8.60 8.43 1ityA11 GLU 373 HA 0.01 0.00 0.14 -0.75 4.29 3.70 1ityA11 GLU 373 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 1ityA11 GLU 373 HB3 0.01 0.06 0.06 -0.04 1.99 2.09 1ityA11 GLU 373 HG2 0.03 0.09 0.02 -0.04 2.34 2.44 1ityA11 GLU 373 HG3 0.05 0.07 -0.03 -0.04 2.34 2.39 1ityA11 LYS 374 H 0.03 -0.08 0.12 -0.55 8.42 7.94 1ityA11 LYS 374 HA 0.04 0.24 0.85 -0.75 4.32 4.70 1ityA11 LYS 374 HB2 0.02 -0.02 -0.08 -0.04 1.87 1.75 1ityA11 LYS 374 HB3 0.02 -0.06 -0.07 -0.04 1.79 1.64 1ityA11 LYS 374 HG2 0.02 0.07 0.04 -0.04 1.46 1.55 1ityA11 LYS 374 HG3 0.02 -0.01 0.00 -0.04 1.46 1.43 1ityA11 LYS 374 HD2 0.03 -0.04 0.04 -0.04 1.69 1.67 1ityA11 LYS 374 HD3 0.04 0.05 0.19 -0.04 1.68 1.91 1ityA11 LYS 374 HE2 0.02 0.03 0.05 -0.04 2.99 3.05 1ityA11 LYS 374 HE3 0.02 -0.04 0.04 -0.04 2.99 2.97 1ityA11 HIS 375 H 0.05 -0.13 0.10 -0.55 8.41 7.89 1ityA11 HIS 375 HA -0.00 -0.01 0.40 -0.75 4.63 4.26 1ityA11 HIS 375 HB2 -0.00 0.00 -0.06 -0.04 3.26 3.16 1ityA11 HIS 375 HB3 -0.00 0.23 0.31 -0.04 3.20 3.69 1ityA11 HIS 375 HD2 -0.00 -0.00 -0.10 -0.04 6.97 6.82 1ityA11 HIS 375 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.71 1ityA11 ARG 376 H -0.37 0.15 0.07 -0.55 8.46 7.76 1ityA11 ARG 376 HA -0.25 0.08 0.34 -0.75 4.34 3.75 1ityA11 ARG 376 HB2 -0.49 -0.03 -0.34 -0.04 1.90 1.00 1ityA11 ARG 376 HB3 -0.10 0.03 0.08 -0.04 1.80 1.77 1ityA11 ARG 376 HG2 -0.09 0.04 -0.06 -0.04 1.67 1.53 1ityA11 ARG 376 HG3 -0.18 0.00 0.03 -0.04 1.67 1.48 1ityA11 ARG 376 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1ityA11 ARG 376 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.15 1ityA11 ALA 377 H -0.05 0.43 -0.80 -0.55 8.40 7.45 1ityA11 ALA 377 HA -0.00 -0.02 0.17 -0.75 4.34 3.73 1ityA11 ALA 377 HB3 -0.01 0.03 -0.10 -0.04 1.41 1.29 1ityA11 ARG 378 H -0.00 0.11 -0.04 -0.55 8.46 7.98 1ityA11 ARG 378 HA 0.00 0.17 0.37 -0.75 4.34 4.13 1ityA11 ARG 378 HB2 0.02 -0.05 0.08 -0.04 1.90 1.91 1ityA11 ARG 378 HB3 0.01 0.02 -0.01 -0.04 1.80 1.79 1ityA11 ARG 378 HG2 0.00 0.05 -0.04 -0.04 1.67 1.64 1ityA11 ARG 378 HG3 0.00 -0.03 -0.02 -0.04 1.67 1.58 1ityA11 ARG 378 HD2 0.03 0.02 -0.01 -0.04 3.22 3.21 1ityA11 ARG 378 HD3 0.03 -0.00 0.01 -0.04 3.22 3.22 1ityA11 LYS 379 H 0.02 0.04 -0.14 -0.55 8.42 7.78 1ityA11 LYS 379 HA 0.02 0.09 0.47 -0.75 4.32 4.15 1ityA11 LYS 379 HB2 0.02 0.01 0.08 -0.04 1.87 1.94 1ityA11 LYS 379 HB3 0.02 -0.01 0.15 -0.04 1.79 1.90 1ityA11 LYS 379 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 1ityA11 LYS 379 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 1ityA11 LYS 379 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1ityA11 LYS 379 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 1ityA11 LYS 379 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 1ityA11 LYS 379 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1ityA11 ARG 380 H 0.03 0.61 -0.04 -0.55 8.46 8.51 1ityA11 ARG 380 HA 0.04 -0.02 0.62 -0.75 4.34 4.24 1ityA11 ARG 380 HB2 0.02 -0.03 -0.31 -0.04 1.90 1.55 1ityA11 ARG 380 HB3 0.03 0.21 0.04 -0.04 1.80 2.04 1ityA11 ARG 380 HG2 0.07 0.10 0.03 -0.04 1.67 1.83 1ityA11 ARG 380 HG3 0.06 -0.14 0.01 -0.04 1.67 1.56 1ityA11 ARG 380 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.14 1ityA11 ARG 380 HD3 0.02 -0.09 -0.02 -0.04 3.22 3.09 1ityA11 GLN 381 H 0.04 0.11 0.00 -0.55 8.47 8.08 1ityA11 GLN 381 HA 0.07 0.15 0.47 -0.75 4.36 4.29 1ityA11 GLN 381 HB2 0.04 -0.00 0.07 -0.04 2.15 2.22 1ityA11 GLN 381 HB3 0.04 -0.03 0.03 -0.04 2.02 2.01 1ityA11 GLN 381 HG2 0.06 0.03 0.07 -0.04 2.40 2.53 1ityA11 GLN 381 HG3 0.04 0.00 0.01 -0.04 2.39 2.40 1ityA11 GLN 381 HE21 0.04 0.04 -0.21 -0.04 6.97 6.80 1ityA11 GLN 381 HE22 0.00 -0.05 -0.13 -0.04 7.69 7.48 1ityA11 ALA 382 H 0.07 -0.05 -0.22 -0.55 8.40 7.66 1ityA11 ALA 382 HA 0.05 -0.07 0.30 -0.75 4.34 3.87 1ityA11 ALA 382 HB3 0.12 0.01 0.02 -0.04 1.41 1.51 1ityA11 TRP 383 H -0.02 -0.00 0.11 -0.55 7.97 7.52 1ityA11 TRP 383 HA 0.03 -0.14 0.41 -0.75 4.62 4.17 1ityA11 TRP 383 HB2 0.03 0.23 -0.07 -0.04 3.23 3.39 1ityA11 TRP 383 HB3 0.05 0.02 0.04 -0.04 3.23 3.30 1ityA11 TRP 383 HD1 0.01 -0.00 -0.15 -0.04 7.22 7.04 1ityA11 TRP 383 HE1 -0.02 -0.07 -0.07 -0.04 10.20 10.00 1ityA11 TRP 383 HE3 0.11 0.03 -0.15 -0.04 7.59 7.53 1ityA11 TRP 383 HZ2 -0.08 -0.09 -0.37 -0.04 7.44 6.86 1ityA11 TRP 383 HZ3 0.37 0.12 -0.34 -0.04 7.13 7.23 1ityA11 TRP 383 HH2 0.01 0.02 -0.11 -0.04 7.19 7.07 1ityA11 LEU 384 H -0.03 -0.01 0.16 -0.55 8.37 7.94 1ityA11 LEU 384 HA 0.10 0.30 0.63 -0.75 4.35 4.62 1ityA11 LEU 384 HB2 -0.23 -0.10 0.15 -0.04 1.64 1.42 1ityA11 LEU 384 HB3 -0.36 -0.06 0.13 -0.04 1.64 1.31 1ityA11 LEU 384 HG -0.13 0.02 0.05 -0.04 1.64 1.54 1ityA11 LEU 384 HD13 0.05 0.07 0.01 -0.04 0.93 1.02 1ityA11 LEU 384 HD23 -0.07 0.01 -0.01 -0.04 0.89 0.78 1ityA11 TRP 385 H 0.23 0.24 0.19 -0.55 7.97 8.08 1ityA11 TRP 385 HA 0.10 0.15 0.37 -0.75 4.62 4.48 1ityA11 TRP 385 HB2 0.04 0.06 0.06 -0.04 3.23 3.35 1ityA11 TRP 385 HB3 0.05 0.11 0.16 -0.04 3.23 3.50 1ityA11 TRP 385 HD1 0.03 0.07 0.12 -0.04 7.22 7.39 1ityA11 TRP 385 HE1 0.01 0.05 0.04 -0.04 10.20 10.26 1ityA11 TRP 385 HE3 0.02 0.01 -0.30 -0.04 7.59 7.28 1ityA11 TRP 385 HZ2 0.00 0.03 0.01 -0.04 7.44 7.44 1ityA11 TRP 385 HZ3 0.00 0.04 -0.03 -0.04 7.13 7.10 1ityA11 TRP 385 HH2 0.00 0.04 -0.00 -0.04 7.19 7.18 1ityA11 GLU 386 H -1.26 0.07 -0.21 -0.55 8.60 6.65 1ityA11 GLU 386 HA -0.43 0.12 0.40 -0.75 4.29 3.63 1ityA11 GLU 386 HB2 -1.88 0.03 0.09 -0.04 2.09 0.29 1ityA11 GLU 386 HB3 -0.71 -0.06 0.05 -0.04 1.99 1.23 1ityA11 GLU 386 HG2 -0.44 0.03 0.04 -0.04 2.34 1.93 1ityA11 GLU 386 HG3 -0.50 0.03 -0.01 -0.04 2.34 1.82 1ityA11 GLU 387 H -0.24 0.05 -0.20 -0.55 8.60 7.66 1ityA11 GLU 387 HA -0.29 0.20 0.42 -0.75 4.29 3.86 1ityA11 GLU 387 HB2 0.16 0.14 0.11 -0.04 2.09 2.46 1ityA11 GLU 387 HB3 -0.07 0.00 0.07 -0.04 1.99 1.96 1ityA11 GLU 387 HG2 -0.25 0.04 0.04 -0.04 2.34 2.13 1ityA11 GLU 387 HG3 -0.24 -0.06 0.10 -0.04 2.34 2.10 1ityA11 ASP 388 H 0.25 0.49 -0.20 -0.55 8.40 8.39 1ityA11 ASP 388 HA 0.35 0.01 0.38 -0.75 4.63 4.61 1ityA11 ASP 388 HB2 0.23 0.08 0.12 -0.04 2.71 3.10 1ityA11 ASP 388 HB3 0.17 0.02 -0.01 -0.04 2.70 2.84 1ityA11 LYS 389 H 0.14 0.62 -0.10 -0.55 8.42 8.52 1ityA11 LYS 389 HA 0.09 0.00 0.41 -0.75 4.32 4.07 1ityA11 LYS 389 HB2 0.06 0.14 0.22 -0.04 1.87 2.25 1ityA11 LYS 389 HB3 0.06 -0.04 0.05 -0.04 1.79 1.82 1ityA11 LYS 389 HG2 0.25 0.08 0.10 -0.04 1.46 1.85 1ityA11 LYS 389 HG3 0.36 -0.07 0.01 -0.04 1.46 1.73 1ityA11 LYS 389 HD2 0.10 -0.02 0.04 -0.04 1.69 1.77 1ityA11 LYS 389 HD3 0.14 -0.00 0.00 -0.04 1.68 1.79 1ityA11 LYS 389 HE2 0.16 -0.02 -0.00 -0.04 2.99 3.09 1ityA11 LYS 389 HE3 0.09 -0.00 0.01 -0.04 2.99 3.04 1ityA11 ASN 390 H -0.10 0.50 -0.16 -0.55 8.53 8.22 1ityA11 ASN 390 HA -0.38 -0.01 0.44 -0.75 4.76 4.05 1ityA11 ASN 390 HB2 -0.69 0.14 0.23 -0.04 2.88 2.52 1ityA11 ASN 390 HB3 -0.68 -0.05 -0.00 -0.04 2.79 2.02 1ityA11 ASN 390 HD21 -0.29 0.40 0.00 -0.04 7.03 7.11 1ityA11 ASN 390 HD22 -0.21 -0.14 -0.01 -0.04 7.74 7.34 1ityA11 LEU 391 H 0.23 0.54 -0.20 -0.55 8.37 8.39 1ityA11 LEU 391 HA 0.39 -0.04 0.41 -0.75 4.35 4.35 1ityA11 LEU 391 HB2 0.66 0.01 0.06 -0.04 1.64 2.33 1ityA11 LEU 391 HB3 0.31 0.15 0.15 -0.04 1.64 2.21 1ityA11 LEU 391 HG 0.18 -0.01 -0.18 -0.04 1.64 1.60 1ityA11 LEU 391 HD13 0.15 -0.03 -0.02 -0.04 0.93 0.99 1ityA11 LEU 391 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.75 1ityA11 ARG 392 H 0.16 0.70 -0.02 -0.55 8.46 8.74 1ityA11 ARG 392 HA 0.35 -0.01 0.37 -0.75 4.34 4.30 1ityA11 ARG 392 HB2 0.08 0.10 0.18 -0.04 1.90 2.22 1ityA11 ARG 392 HB3 0.14 -0.03 0.02 -0.04 1.80 1.90 1ityA11 ARG 392 HG2 0.23 0.13 0.04 -0.04 1.67 2.04 1ityA11 ARG 392 HG3 0.14 -0.05 -0.05 -0.04 1.67 1.67 1ityA11 ARG 392 HD2 0.39 -0.05 0.00 -0.04 3.22 3.51 1ityA11 ARG 392 HD3 0.15 0.01 -0.02 -0.04 3.22 3.31 1ityA11 SER 393 H -0.10 0.57 -0.12 -0.55 8.46 8.26 1ityA11 SER 393 HA -0.13 0.00 0.37 -0.75 4.49 3.98 1ityA11 SER 393 HB2 -0.25 0.01 0.11 -0.04 3.95 3.78 1ityA11 SER 393 HB3 -0.72 0.11 0.13 -0.04 3.93 3.41 1ityA11 GLY 394 H -0.25 0.59 -0.19 -0.55 8.43 8.04 1ityA11 GLY 394 HA2 -0.11 -0.01 0.33 -0.51 4.01 3.71 1ityA11 GLY 394 HA3 0.04 0.05 0.33 -0.51 4.01 3.92 1ityA11 VAL 395 H -0.35 0.70 0.02 -0.55 8.24 8.06 1ityA11 VAL 395 HA -0.38 0.08 0.34 -0.75 4.13 3.41 1ityA11 VAL 395 HB -1.40 0.10 0.02 -0.04 2.12 0.80 1ityA11 VAL 395 HG13 -0.52 -0.02 -0.25 -0.04 0.97 0.13 1ityA11 VAL 395 HG23 -1.19 0.01 -0.07 -0.04 0.95 -0.34 1ityA11 ARG 396 H -0.17 0.54 -0.19 -0.55 8.46 8.08 1ityA11 ARG 396 HA -0.00 -0.04 0.37 -0.75 4.34 3.92 1ityA11 ARG 396 HB2 0.05 0.01 0.12 -0.04 1.90 2.05 1ityA11 ARG 396 HB3 -0.05 0.08 0.12 -0.04 1.80 1.91 1ityA11 ARG 396 HG2 -0.01 0.01 -0.12 -0.04 1.67 1.52 1ityA11 ARG 396 HG3 0.04 -0.05 0.06 -0.04 1.67 1.68 1ityA11 ARG 396 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.19 1ityA11 ARG 396 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.15 1ityA11 LYS 397 H -0.24 0.50 -0.25 -0.55 8.42 7.88 1ityA11 LYS 397 HA -0.06 0.06 0.66 -0.75 4.32 4.22 1ityA11 LYS 397 HB2 -0.61 0.10 0.10 -0.04 1.87 1.42 1ityA11 LYS 397 HB3 -0.16 -0.07 0.01 -0.04 1.79 1.53 1ityA11 LYS 397 HG2 -0.03 -0.04 -0.02 -0.04 1.46 1.32 1ityA11 LYS 397 HG3 -0.10 0.03 -0.02 -0.04 1.46 1.33 1ityA11 LYS 397 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 1ityA11 LYS 397 HD3 0.01 0.01 -0.05 -0.04 1.68 1.60 1ityA11 LYS 397 HE2 0.07 -0.01 -0.01 -0.04 2.99 2.99 1ityA11 LYS 397 HE3 0.13 -0.04 -0.03 -0.04 2.99 3.01 1ityA11 TYR 398 H -0.29 0.63 0.14 -0.55 8.29 8.21 1ityA11 TYR 398 HA -0.05 0.09 0.77 -0.75 4.56 4.62 1ityA11 TYR 398 HB2 -0.14 0.07 0.03 -0.04 3.06 2.99 1ityA11 TYR 398 HB3 -0.12 -0.12 0.13 -0.04 2.98 2.82 1ityA11 TYR 398 HD2 -0.00 0.02 -0.24 -0.04 7.15 6.89 1ityA11 TYR 398 HE2 0.11 0.01 -0.12 -0.04 6.85 6.81 1ityA11 GLY 399 H -0.11 0.45 0.02 -0.55 8.43 8.24 1ityA11 GLY 399 HA2 -0.12 0.08 0.36 -0.51 4.01 3.82 1ityA11 GLY 399 HA3 -0.10 0.08 0.52 -0.51 4.01 3.99 1ityA11 GLU 400 H -0.16 0.11 0.14 -0.55 8.60 8.14 1ityA11 GLU 400 HA -0.73 0.04 0.38 -0.75 4.29 3.23 1ityA11 GLU 400 HB2 -0.11 0.04 0.04 -0.04 2.09 2.02 1ityA11 GLU 400 HB3 -0.10 -0.05 0.09 -0.04 1.99 1.89 1ityA11 GLU 400 HG2 0.01 0.01 0.08 -0.04 2.34 2.40 1ityA11 GLU 400 HG3 0.09 0.04 0.03 -0.04 2.34 2.45 1ityA11 GLY 401 H -1.13 0.13 0.09 -0.55 8.43 6.97 1ityA11 GLY 401 HA2 -0.52 -0.01 0.41 -0.51 4.01 3.38 1ityA11 GLY 401 HA3 -0.33 0.17 0.40 -0.51 4.01 3.73 1ityA11 ASN 402 H -0.61 0.63 -0.91 -0.55 8.53 7.09 1ityA11 ASN 402 HA -0.24 0.01 0.45 -0.75 4.76 4.22 1ityA11 ASN 402 HB2 -0.24 0.32 -0.07 -0.04 2.88 2.85 1ityA11 ASN 402 HB3 -0.18 -0.17 0.16 -0.04 2.79 2.57 1ityA11 ASN 402 HD21 -0.24 0.40 -0.00 -0.04 7.03 7.15 1ityA11 ASN 402 HD22 -0.13 -0.09 0.04 -0.04 7.74 7.52 1ityA11 TRP 403 H -0.50 0.61 -0.54 -0.55 7.97 7.00 1ityA11 TRP 403 HA -0.10 0.09 0.28 -0.75 4.62 4.13 1ityA11 TRP 403 HB2 -0.05 0.02 0.07 -0.04 3.23 3.22 1ityA11 TRP 403 HB3 -0.08 -0.02 0.05 -0.04 3.23 3.14 1ityA11 TRP 403 HD1 -0.03 0.04 0.09 -0.04 7.22 7.28 1ityA11 TRP 403 HE1 -0.01 0.04 0.07 -0.04 10.20 10.26 1ityA11 TRP 403 HE3 -0.15 0.02 -0.14 -0.04 7.59 7.28 1ityA11 TRP 403 HZ2 0.02 0.06 0.05 -0.04 7.44 7.53 1ityA11 TRP 403 HZ3 -0.42 0.08 -0.16 -0.04 7.13 6.59 1ityA11 TRP 403 HH2 -0.11 0.07 -0.04 -0.04 7.19 7.07 1ityA11 SER 404 H 0.04 0.14 -0.21 -0.55 8.46 7.88 1ityA11 SER 404 HA 0.02 0.07 0.40 -0.75 4.49 4.23 1ityA11 SER 404 HB2 -0.03 0.08 -0.01 -0.04 3.95 3.95 1ityA11 SER 404 HB3 0.01 0.01 0.08 -0.04 3.93 4.00 1ityA11 LYS 405 H -0.17 0.09 -0.18 -0.55 8.42 7.60 1ityA11 LYS 405 HA -0.74 0.04 0.35 -0.75 4.32 3.22 1ityA11 LYS 405 HB2 -0.36 0.15 0.13 -0.04 1.87 1.75 1ityA11 LYS 405 HB3 -1.30 0.05 -0.01 -0.04 1.79 0.48 1ityA11 LYS 405 HG2 -0.38 0.09 0.05 -0.04 1.46 1.18 1ityA11 LYS 405 HG3 -0.40 0.00 0.04 -0.04 1.46 1.06 1ityA11 LYS 405 HD2 -0.18 -0.12 -0.00 -0.04 1.69 1.35 1ityA11 LYS 405 HD3 -0.19 -0.04 0.07 -0.04 1.68 1.48 1ityA11 LYS 405 HE2 -0.09 0.02 0.01 -0.04 2.99 2.88 1ityA11 LYS 405 HE3 -0.09 -0.03 0.01 -0.04 2.99 2.84 1ityA11 ILE 406 H -0.02 0.43 -0.26 -0.55 8.25 7.85 1ityA11 ILE 406 HA 0.47 0.04 0.35 -0.75 4.18 4.28 1ityA11 ILE 406 HB 0.14 0.01 0.08 -0.04 1.89 2.08 1ityA11 ILE 406 HG12 0.24 -0.07 -0.12 -0.04 1.49 1.50 1ityA11 ILE 406 HG13 0.15 0.18 -0.09 -0.04 1.21 1.42 1ityA11 ILE 406 HG23 0.18 -0.00 -0.16 -0.04 0.93 0.91 1ityA11 ILE 406 HD13 -0.06 -0.01 -0.27 -0.04 0.88 0.51 1ityA11 LEU 407 H 0.04 0.58 -0.07 -0.55 8.37 8.37 1ityA11 LEU 407 HA 0.09 -0.03 0.29 -0.75 4.35 3.95 1ityA11 LEU 407 HB2 -0.06 -0.01 0.11 -0.04 1.64 1.63 1ityA11 LEU 407 HB3 0.02 0.03 0.16 -0.04 1.64 1.81 1ityA11 LEU 407 HG 0.05 0.05 -0.20 -0.04 1.64 1.50 1ityA11 LEU 407 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 1ityA11 LEU 407 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 1ityA11 LEU 408 H 0.03 0.55 -0.15 -0.55 8.37 8.25 1ityA11 LEU 408 HA 0.09 0.01 0.50 -0.75 4.35 4.20 1ityA11 LEU 408 HB2 0.05 0.07 0.11 -0.04 1.64 1.82 1ityA11 LEU 408 HB3 0.17 -0.02 -0.06 -0.04 1.64 1.69 1ityA11 LEU 408 HG 0.04 -0.07 -0.03 -0.04 1.64 1.54 1ityA11 LEU 408 HD13 0.04 -0.01 0.01 -0.04 0.93 0.93 1ityA11 LEU 408 HD23 0.03 0.01 -0.04 -0.04 0.89 0.84 1ityA11 HIS 409 H 0.10 0.58 0.04 -0.55 8.41 8.58 1ityA11 HIS 409 HA -0.09 -0.00 0.50 -0.75 4.63 4.29 1ityA11 HIS 409 HB2 -0.01 0.05 0.09 -0.04 3.26 3.34 1ityA11 HIS 409 HB3 -0.23 -0.08 0.04 -0.04 3.20 2.89 1ityA11 HIS 409 HD2 -0.10 -0.10 -0.08 -0.04 6.97 6.65 1ityA11 HIS 409 HE1 -0.44 -0.02 0.00 -0.04 7.75 7.25 1ityA11 TYR 410 H 0.34 0.56 0.00 -0.55 8.29 8.65 1ityA11 TYR 410 HA 0.08 0.08 0.80 -0.75 4.56 4.77 1ityA11 TYR 410 HB2 0.36 0.13 0.07 -0.04 3.06 3.58 1ityA11 TYR 410 HB3 -0.06 -0.10 0.09 -0.04 2.98 2.87 1ityA11 TYR 410 HD2 0.14 -0.04 0.04 -0.04 7.15 7.24 1ityA11 TYR 410 HE2 -0.15 0.00 -0.10 -0.04 6.85 6.56 1ityA11 LYS 411 H 0.03 0.07 0.13 -0.55 8.42 8.10 1ityA11 LYS 411 HA 0.00 0.15 0.58 -0.75 4.32 4.30 1ityA11 LYS 411 HB2 -0.04 0.06 0.06 -0.04 1.87 1.91 1ityA11 LYS 411 HB3 -0.14 -0.03 0.12 -0.04 1.79 1.69 1ityA11 LYS 411 HG2 -0.21 -0.10 -0.34 -0.04 1.46 0.76 1ityA11 LYS 411 HG3 -0.10 0.01 -0.10 -0.04 1.46 1.23 1ityA11 LYS 411 HD2 -0.07 0.05 -0.03 -0.04 1.69 1.60 1ityA11 LYS 411 HD3 -0.10 0.00 -0.04 -0.04 1.68 1.50 1ityA11 LYS 411 HE2 -0.10 0.03 -0.05 -0.04 2.99 2.83 1ityA11 LYS 411 HE3 -0.18 -0.07 -0.08 -0.04 2.99 2.61 1ityA11 PHE 412 H 0.05 0.37 0.25 -0.55 8.34 8.45 1ityA11 PHE 412 HA -0.15 0.01 0.56 -0.75 4.62 4.29 1ityA11 PHE 412 HB2 -0.04 0.07 0.02 -0.04 3.15 3.16 1ityA11 PHE 412 HB3 -0.19 -0.12 -0.04 -0.04 3.06 2.67 1ityA11 PHE 412 HD2 -0.05 0.08 -0.20 -0.04 7.28 7.07 1ityA11 PHE 412 HE2 0.36 0.10 -0.24 -0.04 7.38 7.57 1ityA11 PHE 412 HZ 0.17 -0.01 -0.44 -0.04 7.32 7.00 1ityA11 ASN 413 H -0.13 0.13 0.03 -0.55 8.53 8.01 1ityA11 ASN 413 HA -0.06 0.17 0.59 -0.75 4.76 4.71 1ityA11 ASN 413 HB2 -0.18 -0.04 0.19 -0.04 2.88 2.81 1ityA11 ASN 413 HB3 -0.11 0.07 0.14 -0.04 2.79 2.86 1ityA11 ASN 413 HD21 -0.18 -0.03 0.06 -0.04 7.03 6.84 1ityA11 ASN 413 HD22 -0.17 0.01 0.01 -0.04 7.74 7.55 1ityA11 ASN 414 H -0.00 0.58 -0.20 -0.55 8.53 8.37 1ityA11 ASN 414 HA -0.02 0.08 0.24 -0.75 4.76 4.31 1ityA11 ASN 414 HB2 -0.05 0.11 0.04 -0.04 2.88 2.94 1ityA11 ASN 414 HB3 -0.03 -0.03 0.09 -0.04 2.79 2.78 1ityA11 ASN 414 HD21 -0.01 -0.00 0.01 -0.04 7.03 6.99 1ityA11 ASN 414 HD22 -0.01 0.03 0.01 -0.04 7.74 7.73 1ityA11 ARG 415 H -0.06 0.16 -0.14 -0.55 8.46 7.87 1ityA11 ARG 415 HA -0.14 0.10 0.74 -0.75 4.34 4.28 1ityA11 ARG 415 HB2 -0.28 0.01 0.01 -0.04 1.90 1.60 1ityA11 ARG 415 HB3 -0.08 0.03 -0.10 -0.04 1.80 1.61 1ityA11 ARG 415 HG2 -1.41 0.00 -0.09 -0.04 1.67 0.14 1ityA11 ARG 415 HG3 -0.67 0.01 -0.07 -0.04 1.67 0.90 1ityA11 ARG 415 HD2 -0.31 0.26 -0.58 -0.04 3.22 2.55 1ityA11 ARG 415 HD3 -0.29 -0.23 -0.51 -0.04 3.22 2.15 1ityA11 THR 416 H -0.05 0.17 0.13 -0.55 8.28 7.98 1ityA11 THR 416 HA -0.04 0.17 0.38 -0.75 4.39 4.13 1ityA11 THR 416 HB -0.04 -0.04 0.13 -0.04 4.32 4.33 1ityA11 THR 416 HG23 -0.03 0.08 0.06 -0.04 1.22 1.28 1ityA11 SER 417 H -0.05 0.22 0.15 -0.55 8.46 8.24 1ityA11 SER 417 HA -0.23 0.11 0.38 -0.75 4.49 4.00 1ityA11 SER 417 HB2 -0.05 0.01 0.09 -0.04 3.95 3.97 1ityA11 SER 417 HB3 -0.03 0.05 0.08 -0.04 3.93 3.98 1ityA11 VAL 418 H -0.11 0.06 -0.24 -0.55 8.24 7.40 1ityA11 VAL 418 HA -0.17 0.13 0.40 -0.75 4.13 3.73 1ityA11 VAL 418 HB -0.05 -0.06 0.07 -0.04 2.12 2.03 1ityA11 VAL 418 HG13 -0.04 0.03 -0.09 -0.04 0.97 0.83 1ityA11 VAL 418 HG23 -0.05 0.02 0.03 -0.04 0.95 0.91 1ityA11 MET 419 H -0.05 0.04 -0.18 -0.55 8.47 7.73 1ityA11 MET 419 HA 0.05 0.08 0.39 -0.75 4.52 4.29 1ityA11 MET 419 HB2 0.11 -0.04 0.09 -0.04 2.15 2.27 1ityA11 MET 419 HB3 0.52 0.05 -0.01 -0.04 2.03 2.55 1ityA11 MET 419 HG2 0.13 0.05 0.01 -0.04 2.63 2.78 1ityA11 MET 419 HG3 0.04 -0.06 0.04 -0.04 2.56 2.54 1ityA11 MET 419 HE3 -0.04 -0.01 0.12 -0.04 2.10 2.12 1ityA11 LEU 420 H -0.13 0.57 -0.32 -0.55 8.37 7.95 1ityA11 LEU 420 HA 0.02 0.04 0.34 -0.75 4.35 3.99 1ityA11 LEU 420 HB2 -0.53 0.01 0.12 -0.04 1.64 1.19 1ityA11 LEU 420 HB3 -0.31 -0.02 -0.06 -0.04 1.64 1.21 1ityA11 LEU 420 HG -0.06 -0.02 -0.20 -0.04 1.64 1.33 1ityA11 LEU 420 HD13 -0.09 -0.03 -0.16 -0.04 0.93 0.60 1ityA11 LEU 420 HD23 -0.30 -0.01 -0.08 -0.04 0.89 0.46 1ityA11 LYS 421 H -1.02 0.62 -0.04 -0.55 8.42 7.42 1ityA11 LYS 421 HA -0.91 0.01 0.42 -0.75 4.32 3.09 1ityA11 LYS 421 HB2 -0.12 -0.04 0.08 -0.04 1.87 1.75 1ityA11 LYS 421 HB3 -1.46 -0.01 0.14 -0.04 1.79 0.42 1ityA11 LYS 421 HG2 -0.41 0.15 0.22 -0.04 1.46 1.37 1ityA11 LYS 421 HG3 -0.19 0.02 -0.13 -0.04 1.46 1.12 1ityA11 LYS 421 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1ityA11 LYS 421 HD3 -0.08 -0.04 -0.00 -0.04 1.68 1.52 1ityA11 LYS 421 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1ityA11 LYS 421 HE3 -0.10 -0.09 -0.05 -0.04 2.99 2.71 1ityA11 ASP 422 H -0.25 0.54 -0.22 -0.55 8.40 7.93 1ityA11 ASP 422 HA -0.09 0.02 0.41 -0.75 4.63 4.21 1ityA11 ASP 422 HB2 -0.08 0.01 0.07 -0.04 2.71 2.67 1ityA11 ASP 422 HB3 -0.08 0.01 0.13 -0.04 2.70 2.71 1ityA11 ARG 423 H -0.25 0.63 -0.06 -0.55 8.46 8.23 1ityA11 ARG 423 HA -0.36 0.02 0.35 -0.75 4.34 3.60 1ityA11 ARG 423 HB2 -1.22 -0.01 0.10 -0.04 1.90 0.73 1ityA11 ARG 423 HB3 -0.86 0.08 0.13 -0.04 1.80 1.10 1ityA11 ARG 423 HG2 -2.29 -0.07 -0.07 -0.04 1.67 -0.80 1ityA11 ARG 423 HG3 -0.63 0.02 -0.20 -0.04 1.67 0.82 1ityA11 ARG 423 HD2 -0.43 0.00 0.04 -0.04 3.22 2.80 1ityA11 ARG 423 HD3 -0.99 -0.03 -0.02 -0.04 3.22 2.14 1ityA11 TRP 424 H -0.03 0.50 -0.22 -0.55 7.97 7.67 1ityA11 TRP 424 HA -0.11 0.04 0.37 -0.75 4.62 4.16 1ityA11 TRP 424 HB2 0.02 0.06 0.08 -0.04 3.23 3.34 1ityA11 TRP 424 HB3 0.02 0.04 0.15 -0.04 3.23 3.40 1ityA11 TRP 424 HD1 0.27 -0.01 -0.09 -0.04 7.22 7.34 1ityA11 TRP 424 HE1 0.08 -0.01 -0.08 -0.04 10.20 10.15 1ityA11 TRP 424 HE3 0.00 -0.01 -0.08 -0.04 7.59 7.46 1ityA11 TRP 424 HZ2 0.02 0.01 -0.09 -0.04 7.44 7.34 1ityA11 TRP 424 HZ3 0.02 -0.01 -0.13 -0.04 7.13 6.97 1ityA11 TRP 424 HH2 0.01 0.05 -0.03 -0.04 7.19 7.18 1ityA11 ARG 425 H 0.09 0.68 -0.04 -0.55 8.46 8.63 1ityA11 ARG 425 HA -0.08 -0.06 0.38 -0.75 4.34 3.83 1ityA11 ARG 425 HB2 -0.02 0.12 0.18 -0.04 1.90 2.15 1ityA11 ARG 425 HB3 -0.01 -0.06 0.01 -0.04 1.80 1.70 1ityA11 ARG 425 HG2 0.11 -0.05 0.03 -0.04 1.67 1.72 1ityA11 ARG 425 HG3 0.22 0.02 0.10 -0.04 1.67 1.98 1ityA11 ARG 425 HD2 0.03 0.00 -0.13 -0.04 3.22 3.08 1ityA11 ARG 425 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.18 1ityA11 THR 426 H -0.11 0.63 -0.24 -0.55 8.28 8.00 1ityA11 THR 426 HA -0.09 -0.05 0.34 -0.75 4.39 3.83 1ityA11 THR 426 HB -0.15 0.20 0.12 -0.04 4.32 4.44 1ityA11 THR 426 HG23 -0.09 -0.02 -0.05 -0.04 1.22 1.02 1ityA11 MET 427 H -0.23 0.34 -0.32 -0.55 8.47 7.71 1ityA11 MET 427 HA -0.17 0.11 0.50 -0.75 4.52 4.22 1ityA11 MET 427 HB2 -0.46 0.06 0.14 -0.04 2.15 1.85 1ityA11 MET 427 HB3 -0.29 0.09 0.01 -0.04 2.03 1.80 1ityA11 MET 427 HG2 -0.15 0.03 0.04 -0.04 2.63 2.51 1ityA11 MET 427 HG3 -0.19 0.04 0.05 -0.04 2.56 2.43 1ityA11 MET 427 HE3 -0.14 0.01 -0.04 -0.04 2.10 1.89 1ityA11 LYS 428 H -0.42 0.54 0.02 -0.55 8.42 8.00 1ityA11 LYS 428 HA -0.30 -0.05 0.22 -0.75 4.32 3.44 1ityA11 LYS 428 HB2 -0.64 0.10 -0.00 -0.04 1.87 1.28 1ityA11 LYS 428 HB3 -0.18 0.01 0.02 -0.04 1.79 1.60 1ityA11 LYS 428 HG2 -0.10 0.00 -0.06 -0.04 1.46 1.26 1ityA11 LYS 428 HG3 -0.24 -0.02 -0.02 -0.04 1.46 1.14 1ityA11 LYS 428 HD2 0.05 -0.02 -0.09 -0.04 1.69 1.60 1ityA11 LYS 428 HD3 0.06 -0.00 -0.07 -0.04 1.68 1.63 1ityA11 LYS 428 HE2 0.22 0.01 -0.04 -0.04 2.99 3.13 1ityA11 LYS 428 HE3 0.24 -0.05 -0.03 -0.04 2.99 3.11 1ityA11 LYS 429 H -0.13 0.72 -0.20 -0.55 8.42 8.26 1ityA11 LYS 429 HA -0.05 -0.04 0.33 -0.75 4.32 3.80 1ityA11 LYS 429 HB2 -0.08 0.18 0.02 -0.04 1.87 1.95 1ityA11 LYS 429 HB3 -0.05 -0.05 -0.03 -0.04 1.79 1.62 1ityA11 LYS 429 HG2 -0.04 -0.08 0.00 -0.04 1.46 1.30 1ityA11 LYS 429 HG3 -0.06 0.09 -0.00 -0.04 1.46 1.45 1ityA11 LYS 429 HD2 -0.07 0.16 0.01 -0.04 1.69 1.76 1ityA11 LYS 429 HD3 -0.04 -0.06 -0.02 -0.04 1.68 1.52 1ityA11 LYS 429 HE2 -0.03 -0.05 -0.07 -0.04 2.99 2.80 1ityA11 LYS 429 HE3 -0.05 -0.03 -0.28 -0.04 2.99 2.59 1ityA11 LEU 430 H -0.08 0.23 -0.18 -0.55 8.37 7.81 1ityA11 LEU 430 HA -0.04 0.19 0.84 -0.75 4.35 4.58 1ityA11 LEU 430 HB2 -0.03 0.00 0.19 -0.04 1.64 1.75 1ityA11 LEU 430 HB3 -0.04 -0.01 -0.00 -0.04 1.64 1.56 1ityA11 LEU 430 HG -0.06 0.00 0.04 -0.04 1.64 1.58 1ityA11 LEU 430 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 1ityA11 LEU 430 HD23 -0.05 -0.00 0.02 -0.04 0.89 0.81 1ityA11 LYS 431 H -0.08 0.66 -0.26 -0.55 8.42 8.19 1ityA11 LYS 431 HA -0.09 0.03 0.32 -0.75 4.32 3.83 1ityA11 LYS 431 HB2 -0.04 0.14 -0.00 -0.04 1.87 1.93 1ityA11 LYS 431 HB3 -0.05 -0.09 0.22 -0.04 1.79 1.83 1ityA11 LYS 431 HG2 -0.04 0.02 0.04 -0.04 1.46 1.44 1ityA11 LYS 431 HG3 -0.04 0.00 -0.18 -0.04 1.46 1.20 1ityA11 LYS 431 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.60 1ityA11 LYS 431 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 1ityA11 LYS 431 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1ityA11 LYS 431 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1ityA11 LEU 432 H -0.10 0.13 -0.56 -0.55 8.37 7.30 1ityA11 LEU 432 HA -0.07 0.10 0.56 -0.75 4.35 4.19 1ityA11 LEU 432 HB2 -0.09 0.06 0.16 -0.04 1.64 1.73 1ityA11 LEU 432 HB3 -0.07 -0.03 0.14 -0.04 1.64 1.63 1ityA11 LEU 432 HG -0.05 0.14 -0.05 -0.04 1.64 1.64 1ityA11 LEU 432 HD13 -0.05 -0.02 0.02 -0.04 0.93 0.84 1ityA11 LEU 432 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.77 1ityA11 ILE 433 H -0.11 0.42 -0.43 -0.55 8.25 7.57 1ityA11 ILE 433 HA -0.19 0.13 0.64 -0.75 4.18 4.01 1ityA11 ILE 433 HB -0.35 -0.00 -0.69 -0.04 1.89 0.81 1ityA11 ILE 433 HG12 -0.42 -0.01 -0.13 -0.04 1.49 0.88 1ityA11 ILE 433 HG13 -0.52 0.03 -0.00 -0.04 1.21 0.68 1ityA11 ILE 433 HG23 -0.21 -0.01 -0.11 -0.04 0.93 0.56 1ityA11 ILE 433 HD13 -1.65 -0.02 -0.07 -0.04 0.88 -0.90 1ityA11 SER 434 H -0.09 0.12 0.13 -0.55 8.46 8.08 1ityA11 SER 434 HA -0.03 0.00 0.53 -0.75 4.49 4.24 1ityA11 SER 434 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.92 1ityA11 SER 434 HB3 -0.03 -0.02 0.13 -0.04 3.93 3.97 1ityA11 SER 435 H -0.01 0.06 0.18 -0.55 8.46 8.15 1ityA11 SER 435 HA -0.00 0.01 0.35 -0.75 4.49 4.09 1ityA11 SER 435 HB2 -0.02 0.16 0.16 -0.04 3.95 4.21 1ityA11 SER 435 HB3 -0.01 -0.08 0.16 -0.04 3.93 3.96 1ityA11 ASP 436 H -0.01 0.12 0.13 -0.55 8.40 8.09 1ityA11 ASP 436 HA -0.01 0.21 0.68 -0.75 4.63 4.75 1ityA11 ASP 436 HB2 -0.00 -0.05 0.02 -0.04 2.71 2.64 1ityA11 ASP 436 HB3 -0.01 0.04 0.09 -0.04 2.70 2.78 1ityA11 SER 437 H -0.02 0.02 -0.21 -0.55 8.46 7.70 1ityA11 SER 437 HA -0.02 0.05 0.26 -0.75 4.49 4.03 1ityA11 SER 437 HB2 -0.02 0.15 -0.00 -0.04 3.95 4.04 1ityA11 SER 437 HB3 -0.02 -0.09 0.04 -0.04 3.93 3.82 1ityA11 GLU 438 H -0.01 0.24 0.00 -0.55 8.60 8.29 1ityA11 GLU 438 HA -0.01 0.04 0.50 -0.75 4.29 4.07 1ityA11 GLU 438 HB2 -0.01 0.11 -0.13 -0.04 2.09 2.02 1ityA11 GLU 438 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 1ityA11 GLU 438 HG2 -0.01 0.00 -0.17 -0.04 2.34 2.12 1ityA11 GLU 438 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1ityA11 ASP 439 H -0.01 0.14 0.01 -0.55 8.40 8.00 1ityA11 ASP 439 HA -0.01 0.20 0.53 -0.75 4.63 4.60 1ityA11 ASP 439 HB2 -0.01 0.02 0.00 -0.04 2.71 2.69 1ityA11 ASP 439 HB3 -0.01 0.03 0.05 -0.04 2.70 2.73