============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 9 1.040 17.620 -30.496 -3.521 -99.200 -91.000 TRP6 9 1.020 17.097 -28.776 -1.932 -99.200 -91.000 TRP 11 1.040 19.203 -26.597 -5.055 -99.200 -91.000 TRP6 11 1.020 19.269 -26.445 -7.450 -99.200 -91.000 PHE 31 1.000 1.727 -0.925 -0.043 -99.200 -91.000 TYR 35 0.840 0.815 -6.727 4.923 -99.200 -91.000 TYR 44 0.840 -14.193 -8.179 -13.558 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fhoA9 GLY 378 HA2 0.00 -0.05 0.12 -0.51 4.01 3.57 2fhoA9 GLY 378 HA3 -0.00 -0.06 0.12 -0.51 4.01 3.56 2fhoA9 THR 379 H 0.00 0.11 0.01 -0.55 8.28 7.85 2fhoA9 THR 379 HA 0.00 0.19 0.80 -0.75 4.39 4.62 2fhoA9 THR 379 HB 0.00 0.04 0.10 -0.04 4.32 4.43 2fhoA9 THR 379 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 2fhoA9 PRO 380 HA 0.00 0.03 0.56 -0.51 4.44 4.51 2fhoA9 PRO 380 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.02 2fhoA9 PRO 380 HG3 0.00 0.01 0.04 -0.04 2.03 2.04 2fhoA9 PRO 380 HD3 0.00 0.32 -0.03 -0.04 3.65 3.90 2fhoA9 PRO 380 HB2 0.00 0.04 0.06 -0.04 2.28 2.34 2fhoA9 PRO 380 HG2 0.00 0.10 -0.00 -0.04 2.03 2.08 2fhoA9 PRO 380 HD2 0.00 0.05 0.24 -0.04 3.68 3.93 2fhoA9 GLU 381 H 0.00 0.03 0.10 -0.55 8.60 8.19 2fhoA9 GLU 381 HA 0.00 0.12 0.43 -0.75 4.29 4.09 2fhoA9 GLU 381 HB3 0.00 -0.10 0.09 -0.04 1.99 1.94 2fhoA9 GLU 381 HG3 0.00 0.05 -0.01 -0.04 2.34 2.34 2fhoA9 GLU 381 HB2 0.00 0.05 0.01 -0.04 2.09 2.11 2fhoA9 GLU 381 HG2 -0.00 0.00 0.00 -0.04 2.34 2.30 2fhoA9 GLN 382 H 0.00 0.06 0.03 -0.55 8.47 8.02 2fhoA9 GLN 382 HA 0.00 0.19 0.76 -0.75 4.36 4.56 2fhoA9 GLN 382 HB3 0.00 0.00 0.07 -0.04 2.02 2.06 2fhoA9 GLN 382 HG3 0.00 -0.03 -0.03 -0.04 2.39 2.30 2fhoA9 GLN 382 HE21 0.00 0.59 0.11 -0.04 6.97 7.64 2fhoA9 GLN 382 HE22 0.00 -0.09 0.03 -0.04 7.69 7.60 2fhoA9 GLN 382 HB2 0.01 -0.05 0.19 -0.04 2.15 2.25 2fhoA9 GLN 382 HG2 0.00 0.03 -0.39 -0.04 2.40 2.00 2fhoA9 LEU 383 H 0.01 0.32 0.26 -0.55 8.37 8.41 2fhoA9 LEU 383 HA 0.01 0.11 0.54 -0.75 4.35 4.26 2fhoA9 LEU 383 HB3 0.01 -0.03 -0.05 -0.04 1.64 1.53 2fhoA9 LEU 383 HG 0.01 0.09 0.06 -0.04 1.64 1.76 2fhoA9 LEU 383 HD13 0.01 -0.01 0.14 -0.04 0.93 1.03 2fhoA9 LEU 383 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2fhoA9 LEU 383 HB2 0.01 0.10 -0.19 -0.04 1.64 1.52 2fhoA9 GLN 384 H 0.02 0.30 0.23 -0.55 8.47 8.47 2fhoA9 GLN 384 HA 0.03 0.15 0.69 -0.75 4.36 4.47 2fhoA9 GLN 384 HB3 0.02 0.04 -0.08 -0.04 2.02 1.96 2fhoA9 GLN 384 HG3 0.02 0.02 -0.15 -0.04 2.39 2.24 2fhoA9 GLN 384 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.84 2fhoA9 GLN 384 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.59 2fhoA9 GLN 384 HB2 0.04 0.02 0.09 -0.04 2.15 2.27 2fhoA9 GLN 384 HG2 0.01 -0.05 -0.06 -0.04 2.40 2.26 2fhoA9 ALA 385 H 0.07 0.33 0.21 -0.55 8.40 8.47 2fhoA9 ALA 385 HA 0.08 0.11 0.61 -0.75 4.34 4.39 2fhoA9 ALA 385 HB3 0.02 0.03 -0.06 -0.04 1.41 1.36 2fhoA9 TRP 386 H 0.20 0.33 0.14 -0.55 7.97 8.10 2fhoA9 TRP 386 HA -0.10 0.11 0.68 -0.75 4.62 4.56 2fhoA9 TRP 386 HB3 0.06 -0.00 0.04 -0.04 3.23 3.29 2fhoA9 TRP 386 HD1 0.22 0.03 0.05 -0.04 7.22 7.48 2fhoA9 TRP 386 HE1 0.31 0.00 -0.01 -0.04 10.20 10.47 2fhoA9 TRP 386 HE3 0.16 -0.01 -0.17 -0.04 7.59 7.53 2fhoA9 TRP 386 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.37 2fhoA9 TRP 386 HZ3 0.16 0.00 -0.04 -0.04 7.13 7.20 2fhoA9 TRP 386 HH2 0.05 0.01 -0.03 -0.04 7.19 7.17 2fhoA9 TRP 386 HB2 0.06 0.03 -0.24 -0.04 3.23 3.03 2fhoA9 ARG 387 H -0.84 0.32 0.15 -0.55 8.46 7.54 2fhoA9 ARG 387 HA -0.12 0.09 0.52 -0.75 4.34 4.07 2fhoA9 ARG 387 HB3 -0.28 -0.03 -0.03 -0.04 1.80 1.42 2fhoA9 ARG 387 HG3 -0.06 0.03 0.09 -0.04 1.67 1.69 2fhoA9 ARG 387 HD3 -0.06 0.00 -0.04 -0.04 3.22 3.08 2fhoA9 ARG 387 HB2 -0.09 0.07 -0.09 -0.04 1.90 1.75 2fhoA9 ARG 387 HG2 -0.16 -0.00 -0.21 -0.04 1.67 1.26 2fhoA9 ARG 387 HD2 -0.11 -0.02 -0.06 -0.04 3.22 2.99 2fhoA9 TRP 388 H -0.10 0.37 0.22 -0.55 7.97 7.91 2fhoA9 TRP 388 HA -0.21 0.11 0.67 -0.75 4.62 4.43 2fhoA9 TRP 388 HB3 -0.25 0.07 0.11 -0.04 3.23 3.11 2fhoA9 TRP 388 HD1 -2.15 -0.02 -0.20 -0.04 7.22 4.81 2fhoA9 TRP 388 HE1 -2.53 -0.02 -0.05 -0.04 10.20 7.56 2fhoA9 TRP 388 HE3 -0.19 0.00 0.10 -0.04 7.59 7.46 2fhoA9 TRP 388 HZ2 -0.15 -0.01 0.02 -0.04 7.44 7.26 2fhoA9 TRP 388 HZ3 -0.10 -0.01 0.04 -0.04 7.13 7.02 2fhoA9 TRP 388 HH2 -0.08 -0.01 0.03 -0.04 7.19 7.09 2fhoA9 TRP 388 HB2 -0.38 -0.01 0.01 -0.04 3.23 2.80 2fhoA9 GLU 389 H 0.11 0.23 0.20 -0.55 8.60 8.58 2fhoA9 GLU 389 HA 0.05 0.14 0.53 -0.75 4.29 4.25 2fhoA9 GLU 389 HB3 0.00 0.05 -0.09 -0.04 1.99 1.91 2fhoA9 GLU 389 HG3 0.01 0.07 -0.05 -0.04 2.34 2.32 2fhoA9 GLU 389 HB2 0.01 -0.00 0.22 -0.04 2.09 2.28 2fhoA9 GLU 389 HG2 -0.02 -0.04 -0.06 -0.04 2.34 2.18 2fhoA9 ARG 390 H 0.02 0.27 0.20 -0.55 8.46 8.40 2fhoA9 ARG 390 HA 0.02 0.08 0.40 -0.75 4.34 4.09 2fhoA9 ARG 390 HB3 0.02 0.13 0.12 -0.04 1.80 2.02 2fhoA9 ARG 390 HG3 0.02 -0.09 -0.27 -0.04 1.67 1.29 2fhoA9 ARG 390 HD3 0.01 0.27 -0.11 -0.04 3.22 3.34 2fhoA9 ARG 390 HB2 0.01 -0.06 0.26 -0.04 1.90 2.07 2fhoA9 ARG 390 HG2 0.01 0.03 -0.04 -0.04 1.67 1.63 2fhoA9 ARG 390 HD2 0.02 -0.09 -0.20 -0.04 3.22 2.91 2fhoA9 GLU 391 H 0.01 0.23 0.21 -0.55 8.60 8.50 2fhoA9 GLU 391 HA 0.01 0.16 0.64 -0.75 4.29 4.34 2fhoA9 GLU 391 HB3 0.01 0.02 -0.07 -0.04 1.99 1.91 2fhoA9 GLU 391 HG3 0.01 0.01 -0.18 -0.04 2.34 2.14 2fhoA9 GLU 391 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 2fhoA9 GLU 391 HG2 0.01 -0.04 -0.07 -0.04 2.34 2.20 2fhoA9 ILE 392 H 0.01 0.26 0.12 -0.55 8.25 8.09 2fhoA9 ILE 392 HA 0.01 0.14 0.77 -0.75 4.18 4.34 2fhoA9 ILE 392 HB 0.01 0.08 -0.09 -0.04 1.89 1.85 2fhoA9 ILE 392 HG13 0.01 -0.02 -0.19 -0.04 1.21 0.97 2fhoA9 ILE 392 HG23 0.01 -0.01 0.01 -0.04 0.93 0.89 2fhoA9 ILE 392 HD13 0.01 0.00 0.04 -0.04 0.88 0.88 2fhoA9 ILE 392 HG12 0.01 -0.01 -0.03 -0.04 1.49 1.41 2fhoA9 ASP 393 H 0.01 0.41 0.21 -0.55 8.40 8.47 2fhoA9 ASP 393 HA 0.00 0.10 0.49 -0.75 4.63 4.48 2fhoA9 ASP 393 HB3 0.00 0.04 -0.13 -0.04 2.70 2.58 2fhoA9 ASP 393 HB2 0.00 0.01 0.12 -0.04 2.71 2.81 2fhoA9 GLU 394 H 0.00 0.39 0.24 -0.55 8.60 8.69 2fhoA9 GLU 394 HA 0.00 0.07 0.32 -0.75 4.29 3.93 2fhoA9 GLU 394 HB3 0.01 0.16 0.25 -0.04 1.99 2.36 2fhoA9 GLU 394 HG3 0.01 -0.06 -0.37 -0.04 2.34 1.88 2fhoA9 GLU 394 HB2 0.00 0.03 0.14 -0.04 2.09 2.22 2fhoA9 GLU 394 HG2 0.01 0.04 -0.10 -0.04 2.34 2.25 2fhoA9 ARG 395 H 0.00 0.40 0.22 -0.55 8.46 8.53 2fhoA9 ARG 395 HA 0.00 0.08 0.48 -0.75 4.34 4.15 2fhoA9 ARG 395 HB3 -0.00 -0.06 -0.04 -0.04 1.80 1.66 2fhoA9 ARG 395 HG3 0.00 -0.01 -0.06 -0.04 1.67 1.57 2fhoA9 ARG 395 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 2fhoA9 ARG 395 HB2 0.00 0.02 -0.10 -0.04 1.90 1.77 2fhoA9 ARG 395 HG2 0.00 -0.02 -0.33 -0.04 1.67 1.29 2fhoA9 ARG 395 HD2 0.00 0.23 0.26 -0.04 3.22 3.67 2fhoA9 ASN 396 H -0.00 0.06 0.07 -0.55 8.53 8.11 2fhoA9 ASN 396 HA -0.00 0.22 0.87 -0.75 4.76 5.09 2fhoA9 ASN 396 HB3 -0.00 0.01 0.02 -0.04 2.79 2.78 2fhoA9 ASN 396 HD21 -0.01 0.09 -0.07 -0.04 7.03 7.00 2fhoA9 ASN 396 HD22 -0.01 -0.00 -0.03 -0.04 7.74 7.66 2fhoA9 ASN 396 HB2 -0.01 0.08 0.06 -0.04 2.88 2.98 2fhoA9 ARG 397 H -0.00 0.00 0.09 -0.55 8.46 8.00 2fhoA9 ARG 397 HA -0.00 0.03 0.35 -0.75 4.34 3.96 2fhoA9 ARG 397 HB3 -0.00 0.10 0.00 -0.04 1.80 1.86 2fhoA9 ARG 397 HG3 -0.00 0.03 -0.12 -0.04 1.67 1.54 2fhoA9 ARG 397 HD3 -0.00 0.02 0.08 -0.04 3.22 3.27 2fhoA9 ARG 397 HB2 -0.00 0.17 0.00 -0.04 1.90 2.03 2fhoA9 ARG 397 HG2 -0.00 -0.17 -0.17 -0.04 1.67 1.28 2fhoA9 ARG 397 HD2 -0.00 0.04 0.02 -0.04 3.22 3.23 2fhoA9 PRO 398 HA -0.01 0.07 0.55 -0.51 4.44 4.54 2fhoA9 PRO 398 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 2fhoA9 PRO 398 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 2fhoA9 PRO 398 HD3 -0.01 0.08 0.17 -0.04 3.65 3.86 2fhoA9 PRO 398 HB2 -0.01 0.06 0.07 -0.04 2.28 2.36 2fhoA9 PRO 398 HG2 -0.00 0.04 0.16 -0.04 2.03 2.18 2fhoA9 PRO 398 HD2 -0.00 0.09 0.20 -0.04 3.68 3.92 2fhoA9 LEU 399 H -0.01 0.18 0.22 -0.55 8.37 8.21 2fhoA9 LEU 399 HA -0.01 0.19 0.73 -0.75 4.35 4.52 2fhoA9 LEU 399 HB3 -0.01 -0.43 0.16 -0.04 1.64 1.32 2fhoA9 LEU 399 HG -0.00 0.04 -0.77 -0.04 1.64 0.86 2fhoA9 LEU 399 HD13 -0.00 0.04 -0.05 -0.04 0.93 0.87 2fhoA9 LEU 399 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 2fhoA9 LEU 399 HB2 -0.01 0.13 0.03 -0.04 1.64 1.75 2fhoA9 SER 400 H -0.01 -0.07 0.11 -0.55 8.46 7.95 2fhoA9 SER 400 HA -0.01 0.24 0.64 -0.75 4.49 4.60 2fhoA9 SER 400 HB3 -0.00 0.08 0.07 -0.04 3.93 4.03 2fhoA9 SER 400 HB2 -0.00 -0.09 0.14 -0.04 3.95 3.96 2fhoA9 ASP 401 H 0.00 0.19 0.19 -0.55 8.40 8.23 2fhoA9 ASP 401 HA 0.01 0.20 0.53 -0.75 4.63 4.61 2fhoA9 ASP 401 HB3 0.01 0.03 0.15 -0.04 2.70 2.84 2fhoA9 ASP 401 HB2 0.01 0.10 0.11 -0.04 2.71 2.88 2fhoA9 GLU 402 H 0.00 -0.04 -0.01 -0.55 8.60 8.00 2fhoA9 GLU 402 HA 0.01 0.19 0.48 -0.75 4.29 4.22 2fhoA9 GLU 402 HB3 0.00 -0.05 0.10 -0.04 1.99 2.00 2fhoA9 GLU 402 HG3 0.01 0.02 0.08 -0.04 2.34 2.40 2fhoA9 GLU 402 HB2 0.01 0.03 0.09 -0.04 2.09 2.17 2fhoA9 GLU 402 HG2 0.00 0.04 -0.13 -0.04 2.34 2.22 2fhoA9 GLU 403 H -0.01 -0.08 -0.25 -0.55 8.60 7.72 2fhoA9 GLU 403 HA -0.02 0.14 0.42 -0.75 4.29 4.08 2fhoA9 GLU 403 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.93 2fhoA9 GLU 403 HG3 -0.04 0.11 -0.20 -0.04 2.34 2.17 2fhoA9 GLU 403 HB2 -0.04 0.06 0.01 -0.04 2.09 2.09 2fhoA9 GLU 403 HG2 -0.02 -0.20 -0.27 -0.04 2.34 1.81 2fhoA9 LEU 404 H -0.01 0.19 -0.52 -0.55 8.37 7.49 2fhoA9 LEU 404 HA -0.12 0.04 0.29 -0.75 4.35 3.81 2fhoA9 LEU 404 HB3 0.04 0.16 0.02 -0.04 1.64 1.82 2fhoA9 LEU 404 HG 0.13 0.02 0.03 -0.04 1.64 1.77 2fhoA9 LEU 404 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 2fhoA9 LEU 404 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.91 2fhoA9 LEU 404 HB2 -0.01 0.08 0.12 -0.04 1.64 1.79 2fhoA9 ASP 405 H 0.03 0.23 -0.55 -0.55 8.40 7.55 2fhoA9 ASP 405 HA 0.18 0.10 0.63 -0.75 4.63 4.78 2fhoA9 ASP 405 HB3 0.04 0.05 0.17 -0.04 2.70 2.92 2fhoA9 ASP 405 HB2 0.05 -0.01 0.13 -0.04 2.71 2.84 2fhoA9 ALA 406 H 0.02 0.25 0.03 -0.55 8.40 8.15 2fhoA9 ALA 406 HA 0.03 0.04 0.32 -0.75 4.34 3.98 2fhoA9 ALA 406 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.47 2fhoA9 MET 407 H -0.07 0.51 -0.15 -0.55 8.47 8.21 2fhoA9 MET 407 HA -0.10 -0.05 0.33 -0.75 4.52 3.95 2fhoA9 MET 407 HB3 -0.32 -0.05 -0.07 -0.04 2.03 1.54 2fhoA9 MET 407 HG3 -0.10 0.05 0.00 -0.04 2.56 2.48 2fhoA9 MET 407 HE3 -0.20 -0.00 -0.05 -0.04 2.10 1.81 2fhoA9 MET 407 HB2 -0.32 0.04 0.02 -0.04 2.15 1.85 2fhoA9 MET 407 HG2 -0.12 -0.06 -0.01 -0.04 2.63 2.40 2fhoA9 PHE 408 H -0.04 0.20 -0.41 -0.55 8.34 7.54 2fhoA9 PHE 408 HA -0.09 -0.00 0.48 -0.75 4.62 4.26 2fhoA9 PHE 408 HB3 -0.17 0.02 0.01 -0.04 3.06 2.89 2fhoA9 PHE 408 HD2 -0.11 0.08 0.09 -0.04 7.28 7.30 2fhoA9 PHE 408 HE2 -0.06 -0.05 0.01 -0.04 7.38 7.24 2fhoA9 PHE 408 HZ -0.05 -0.06 -0.00 -0.04 7.32 7.17 2fhoA9 PHE 408 HB2 -0.05 0.12 0.06 -0.04 3.15 3.23 2fhoA9 PRO 409 HA 0.07 0.06 0.40 -0.51 4.44 4.46 2fhoA9 PRO 409 HB3 0.05 -0.01 0.13 -0.04 2.02 2.15 2fhoA9 PRO 409 HG3 -0.01 -0.01 0.07 -0.04 2.03 2.04 2fhoA9 PRO 409 HD3 0.04 0.14 0.22 -0.04 3.65 4.00 2fhoA9 PRO 409 HB2 0.14 0.09 0.06 -0.04 2.28 2.53 2fhoA9 PRO 409 HG2 -0.15 0.04 0.01 -0.04 2.03 1.89 2fhoA9 PRO 409 HD2 0.03 0.04 0.20 -0.04 3.68 3.91 2fhoA9 GLU 410 H 0.09 0.04 0.17 -0.55 8.60 8.36 2fhoA9 GLU 410 HA 0.11 0.13 0.49 -0.75 4.29 4.26 2fhoA9 GLU 410 HB3 0.05 -0.04 0.13 -0.04 1.99 2.09 2fhoA9 GLU 410 HG3 0.05 -0.01 0.12 -0.04 2.34 2.46 2fhoA9 GLU 410 HB2 0.06 -0.01 0.07 -0.04 2.09 2.17 2fhoA9 GLU 410 HG2 0.06 0.11 0.05 -0.04 2.34 2.51 2fhoA9 GLY 411 H 0.06 0.14 0.18 -0.55 8.43 8.26 2fhoA9 GLY 411 HA2 -0.02 -0.02 0.30 -0.51 4.01 3.76 2fhoA9 GLY 411 HA3 -0.03 0.10 0.59 -0.51 4.01 4.16 2fhoA9 TYR 412 H 0.16 0.13 -0.05 -0.55 8.29 7.98 2fhoA9 TYR 412 HA -0.03 0.13 0.78 -0.75 4.56 4.68 2fhoA9 TYR 412 HB3 -0.09 -0.01 -0.07 -0.04 2.98 2.78 2fhoA9 TYR 412 HD2 -0.04 0.08 -0.24 -0.04 7.15 6.91 2fhoA9 TYR 412 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.71 2fhoA9 TYR 412 HB2 -0.01 0.20 -0.07 -0.04 3.06 3.13 2fhoA9 LYS 413 H 0.06 0.25 0.16 -0.55 8.42 8.33 2fhoA9 LYS 413 HA 0.02 0.11 0.82 -0.75 4.32 4.51 2fhoA9 LYS 413 HB3 -0.01 0.02 0.01 -0.04 1.79 1.76 2fhoA9 LYS 413 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.43 2fhoA9 LYS 413 HD3 -0.02 0.10 -0.03 -0.04 1.68 1.70 2fhoA9 LYS 413 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 2fhoA9 LYS 413 HB2 -0.01 -0.03 -0.18 -0.04 1.87 1.62 2fhoA9 LYS 413 HG2 -0.01 0.03 0.09 -0.04 1.46 1.54 2fhoA9 LYS 413 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.56 2fhoA9 LYS 413 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2fhoA9 VAL 414 H -0.00 0.09 0.14 -0.55 8.24 7.92 2fhoA9 VAL 414 HA -0.05 0.09 0.52 -0.75 4.13 3.94 2fhoA9 VAL 414 HB -0.01 -0.01 0.08 -0.04 2.12 2.14 2fhoA9 VAL 414 HG13 -0.02 0.00 -0.09 -0.04 0.97 0.82 2fhoA9 VAL 414 HG23 -0.01 0.01 0.01 -0.04 0.95 0.93 2fhoA9 LEU 415 H -0.04 0.13 0.06 -0.55 8.37 7.96 2fhoA9 LEU 415 HA -0.03 0.18 0.80 -0.75 4.35 4.55 2fhoA9 LEU 415 HB3 -0.04 -0.05 0.19 -0.04 1.64 1.70 2fhoA9 LEU 415 HG -0.04 0.13 -0.08 -0.04 1.64 1.62 2fhoA9 LEU 415 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.87 2fhoA9 LEU 415 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.80 2fhoA9 LEU 415 HB2 -0.03 0.03 -0.02 -0.04 1.64 1.58 2fhoA9 PRO 416 HA -0.03 0.02 0.42 -0.51 4.44 4.34 2fhoA9 PRO 416 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.03 2fhoA9 PRO 416 HG3 -0.01 -0.03 -0.02 -0.04 2.03 1.92 2fhoA9 PRO 416 HD3 -0.02 0.20 -0.34 -0.04 3.65 3.45 2fhoA9 PRO 416 HB2 -0.02 0.11 -0.07 -0.04 2.28 2.27 2fhoA9 PRO 416 HG2 -0.01 0.02 0.01 -0.04 2.03 2.00 2fhoA9 PRO 416 HD2 -0.02 0.11 0.11 -0.04 3.68 3.83 2fhoA9 PRO 417 HA -0.11 0.08 0.36 -0.51 4.44 4.26 2fhoA9 PRO 417 HB3 -0.10 -0.03 0.12 -0.04 2.02 1.97 2fhoA9 PRO 417 HG3 -0.02 -0.01 0.06 -0.04 2.03 2.02 2fhoA9 PRO 417 HD3 -0.03 0.11 0.20 -0.04 3.65 3.88 2fhoA9 PRO 417 HB2 -0.11 0.13 0.06 -0.04 2.28 2.31 2fhoA9 PRO 417 HG2 -0.02 0.05 0.01 -0.04 2.03 2.02 2fhoA9 PRO 417 HD2 -0.02 0.04 0.20 -0.04 3.68 3.86 2fhoA9 PRO 418 HA -0.03 0.09 0.45 -0.51 4.44 4.44 2fhoA9 PRO 418 HB3 -0.05 0.02 0.13 -0.04 2.02 2.08 2fhoA9 PRO 418 HG3 -0.35 0.03 0.07 -0.04 2.03 1.73 2fhoA9 PRO 418 HD3 -0.21 0.15 0.18 -0.04 3.65 3.73 2fhoA9 PRO 418 HB2 0.02 0.10 0.08 -0.04 2.28 2.44 2fhoA9 PRO 418 HG2 -0.45 -0.01 0.02 -0.04 2.03 1.55 2fhoA9 PRO 418 HD2 -0.34 0.06 0.21 -0.04 3.68 3.56 2fhoA9 ALA 419 H 0.02 0.09 0.17 -0.55 8.40 8.13 2fhoA9 ALA 419 HA 0.03 0.16 0.70 -0.75 4.34 4.48 2fhoA9 ALA 419 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 2fhoA9 GLY 420 H 0.04 0.15 0.13 -0.55 8.43 8.21 2fhoA9 GLY 420 HA2 0.04 0.03 0.31 -0.51 4.01 3.88 2fhoA9 GLY 420 HA3 0.04 0.03 0.32 -0.51 4.01 3.89 2fhoA9 TYR 421 H 0.18 0.06 -0.98 -0.55 8.29 7.00 2fhoA9 TYR 421 HA -0.00 0.01 0.24 -0.75 4.56 4.05 2fhoA9 TYR 421 HB3 -0.00 0.01 -0.10 -0.04 2.98 2.84 2fhoA9 TYR 421 HD2 -0.00 0.01 -0.11 -0.04 7.15 7.01 2fhoA9 TYR 421 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.74 2fhoA9 TYR 421 HB2 -0.00 0.07 -0.16 -0.04 3.06 2.93 2fhoA9 VAL 422 H -0.61 0.12 0.03 -0.55 8.24 7.22 2fhoA9 VAL 422 HA -0.05 0.18 0.83 -0.75 4.13 4.34 2fhoA9 VAL 422 HB -0.15 -0.06 0.17 -0.04 2.12 2.04 2fhoA9 VAL 422 HG13 -0.05 0.00 -0.00 -0.04 0.97 0.87 2fhoA9 VAL 422 HG23 -0.05 0.03 -0.13 -0.04 0.95 0.76 2fhoA9 PRO 423 HA -0.02 0.11 0.56 -0.51 4.44 4.58 2fhoA9 PRO 423 HB3 0.29 0.01 0.04 -0.04 2.02 2.33 2fhoA9 PRO 423 HG3 0.14 0.04 -0.02 -0.04 2.03 2.14 2fhoA9 PRO 423 HD3 0.18 0.14 -0.18 -0.04 3.65 3.74 2fhoA9 PRO 423 HB2 0.10 0.02 0.08 -0.04 2.28 2.43 2fhoA9 PRO 423 HG2 0.06 0.01 -0.10 -0.04 2.03 1.97 2fhoA9 PRO 423 HD2 0.04 0.12 0.13 -0.04 3.68 3.92 2fhoA9 ILE 424 H 0.03 0.33 0.05 -0.55 8.25 8.11 2fhoA9 ILE 424 HA 0.01 0.14 0.29 -0.75 4.18 3.86 2fhoA9 ILE 424 HB -0.02 0.18 -0.23 -0.04 1.89 1.78 2fhoA9 ILE 424 HG13 -0.00 0.01 0.06 -0.04 1.21 1.24 2fhoA9 ILE 424 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2fhoA9 ILE 424 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.83 2fhoA9 ILE 424 HG12 -0.00 -0.03 0.03 -0.04 1.49 1.45