============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TRP 12 1.040 -51.865 67.443 19.651 -99.200 -91.000 TRP6 12 1.020 -53.001 66.467 21.479 -99.200 -91.000 TYR 27 0.840 -45.955 60.922 21.358 -99.200 -91.000 PHE 30 1.000 -41.150 66.395 25.849 -99.200 -91.000 TYR 31 0.840 -36.491 70.442 18.636 -99.200 -91.000 TYR 36 0.840 -42.705 69.967 22.950 -99.200 -91.000 TYR 40 0.840 -50.889 58.877 31.204 -99.200 -91.000 TYR 42 0.840 -55.071 58.281 34.869 -99.200 -91.000 HIS 44 0.900 -53.833 53.714 40.205 -99.200 -91.000 TYR 53 0.840 -48.516 65.430 33.656 -99.200 -91.000 TRP 55 1.040 -41.917 69.976 29.973 -99.200 -91.000 TRP6 55 1.020 -40.374 70.733 28.353 -99.200 -91.000 HIS 96 0.900 -48.548 60.086 35.874 -99.200 -91.000 PHE 101 1.000 -41.912 61.363 28.415 -99.200 -91.000 TYR 109 0.840 -33.321 66.536 20.667 -99.200 -91.000 PHE 128 1.000 -27.930 66.249 23.449 -99.200 -91.000 PHE 156 1.000 -21.675 67.018 30.963 -99.200 -91.000 TYR 165 0.840 -14.837 61.178 21.730 -99.200 -91.000 TRP 167 1.040 -15.786 63.295 30.528 -99.200 -91.000 TRP6 167 1.020 -16.710 64.274 32.465 -99.200 -91.000 PHE 203 1.000 -14.402 64.387 26.140 -99.200 -91.000 TRP 204 1.040 -9.117 66.774 27.043 -99.200 -91.000 TRP6 204 1.020 -10.804 67.534 28.517 -99.200 -91.000 TYR 213 0.840 -13.771 69.041 33.950 -99.200 -91.000 HIS 225 0.900 -26.390 65.853 54.810 -99.200 -91.000 PHE 230 1.000 -32.205 76.779 51.553 -99.200 -91.000 PHE 239 1.000 -32.865 88.022 54.060 -99.200 -91.000 TRP 264 1.040 -22.775 68.473 54.899 -99.200 -91.000 TRP6 264 1.020 -24.512 69.255 56.319 -99.200 -91.000 PHE 268 1.000 -20.500 77.661 45.943 -99.200 -91.000 TRP 270 1.040 -25.972 83.949 41.418 -99.200 -91.000 TRP6 270 1.020 -27.873 85.194 40.765 -99.200 -91.000 TYR 290 0.840 -30.226 78.242 56.379 -99.200 -91.000 PHE 304 1.000 -18.678 89.703 36.594 -99.200 -91.000 PHE 309 1.000 -23.907 79.487 42.069 -99.200 -91.000 TRP 312 1.040 -23.021 71.810 43.165 -99.200 -91.000 TRP6 312 1.020 -23.442 69.507 43.464 -99.200 -91.000 PHE 313 1.000 -27.468 76.838 39.685 -99.200 -91.000 TRP 316 1.040 -24.218 79.291 33.743 -99.200 -91.000 TRP6 316 1.020 -25.265 79.765 35.810 -99.200 -91.000 TYR 320 0.840 -31.497 82.468 31.725 -99.200 -91.000 TRP 321 1.040 -29.301 86.281 34.122 -99.200 -91.000 TRP6 321 1.020 -27.621 84.948 35.131 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fh3A1 MET 412 HA -0.18 -0.10 0.20 -0.75 4.52 3.69 2fh3A1 MET 412 HB2 -0.11 -0.06 0.07 -0.04 2.15 2.01 2fh3A1 MET 412 HB3 -0.37 0.01 -0.05 -0.04 2.03 1.58 2fh3A1 MET 412 HG2 -0.16 0.03 0.01 -0.04 2.63 2.47 2fh3A1 MET 412 HG3 -0.27 -0.02 -0.03 -0.04 2.56 2.20 2fh3A1 MET 412 HE3 -0.13 0.00 -0.02 -0.04 2.10 1.91 2fh3A1 ASP 413 H -0.22 0.08 0.06 -0.55 8.40 7.78 2fh3A1 ASP 413 HA -0.06 0.18 0.48 -0.75 4.63 4.47 2fh3A1 ASP 413 HB2 -0.05 -0.03 0.10 -0.04 2.71 2.70 2fh3A1 ASP 413 HB3 0.09 -0.05 -0.04 -0.04 2.70 2.67 2fh3A1 ASP 414 H -0.47 -0.03 -0.28 -0.55 8.40 7.07 2fh3A1 ASP 414 HA -0.07 -0.01 0.36 -0.75 4.63 4.16 2fh3A1 ASP 414 HB2 -0.39 -0.00 -0.01 -0.04 2.71 2.27 2fh3A1 ASP 414 HB3 -0.20 0.06 -0.07 -0.04 2.70 2.45 2fh3A1 ASP 415 H 0.10 0.05 0.16 -0.55 8.40 8.17 2fh3A1 ASP 415 HA 0.00 0.26 0.44 -0.75 4.63 4.58 2fh3A1 ASP 415 HB2 0.01 0.06 0.13 -0.04 2.71 2.88 2fh3A1 ASP 415 HB3 0.05 0.05 0.09 -0.04 2.70 2.85 2fh3A1 GLY 416 H 0.10 -0.07 -0.30 -0.55 8.43 7.62 2fh3A1 GLY 416 HA2 -0.28 -0.02 0.14 -0.51 4.01 3.33 2fh3A1 GLY 416 HA3 -0.31 0.20 0.14 -0.51 4.01 3.53 2fh3A1 THR 417 H 0.14 -0.11 -0.14 -0.55 8.28 7.63 2fh3A1 THR 417 HA 0.06 0.34 0.74 -0.75 4.39 4.77 2fh3A1 THR 417 HB 0.05 0.03 0.12 -0.04 4.32 4.47 2fh3A1 THR 417 HG23 0.02 0.02 -0.19 -0.04 1.22 1.02 2fh3A1 GLY 418 H 0.41 -0.11 -0.17 -0.55 8.43 8.01 2fh3A1 GLY 418 HA2 0.05 -0.02 0.53 -0.51 4.01 4.07 2fh3A1 GLY 418 HA3 -0.08 0.18 0.46 -0.51 4.01 4.05 2fh3A1 GLN 419 H -0.03 0.03 0.19 -0.55 8.47 8.11 2fh3A1 GLN 419 HA 0.07 0.09 0.56 -0.75 4.36 4.32 2fh3A1 GLN 419 HB2 0.01 -0.00 0.14 -0.04 2.15 2.26 2fh3A1 GLN 419 HB3 -0.02 -0.06 0.15 -0.04 2.02 2.05 2fh3A1 GLN 419 HG2 0.04 0.07 -0.03 -0.04 2.40 2.44 2fh3A1 GLN 419 HG3 0.02 -0.00 0.03 -0.04 2.39 2.40 2fh3A1 GLN 419 HE21 0.04 -0.02 -0.08 -0.04 6.97 6.86 2fh3A1 GLN 419 HE22 0.03 0.04 -0.11 -0.04 7.69 7.61 2fh3A1 LYS 420 H 0.12 0.23 0.25 -0.55 8.42 8.46 2fh3A1 LYS 420 HA 0.12 0.23 0.97 -0.75 4.32 4.89 2fh3A1 LYS 420 HB2 0.07 -0.05 -0.08 -0.04 1.87 1.77 2fh3A1 LYS 420 HB3 0.40 0.02 -0.13 -0.04 1.79 2.04 2fh3A1 LYS 420 HG2 0.17 0.17 0.01 -0.04 1.46 1.76 2fh3A1 LYS 420 HG3 0.15 -0.08 0.09 -0.04 1.46 1.58 2fh3A1 LYS 420 HD2 -0.05 -0.12 -0.13 -0.04 1.69 1.34 2fh3A1 LYS 420 HD3 -0.06 0.05 -0.05 -0.04 1.68 1.58 2fh3A1 LYS 420 HE2 0.34 -0.11 -0.03 -0.04 2.99 3.15 2fh3A1 LYS 420 HE3 0.22 -0.02 -0.14 -0.04 2.99 3.01 2fh3A1 GLN 421 H -0.02 0.68 0.34 -0.55 8.47 8.91 2fh3A1 GLN 421 HA -0.20 0.18 0.96 -0.75 4.36 4.55 2fh3A1 GLN 421 HB2 -0.65 -0.06 0.15 -0.04 2.15 1.55 2fh3A1 GLN 421 HB3 -1.00 -0.00 0.04 -0.04 2.02 1.02 2fh3A1 GLN 421 HG2 -0.11 0.04 -0.02 -0.04 2.40 2.26 2fh3A1 GLN 421 HG3 -0.04 -0.05 -0.33 -0.04 2.39 1.93 2fh3A1 GLN 421 HE21 0.31 0.00 -0.03 -0.04 6.97 7.20 2fh3A1 GLN 421 HE22 0.09 0.00 -0.02 -0.04 7.69 7.72 2fh3A1 ILE 422 H -0.59 0.24 0.14 -0.55 8.25 7.49 2fh3A1 ILE 422 HA -0.08 0.29 1.17 -0.75 4.18 4.81 2fh3A1 ILE 422 HB -0.73 -0.01 0.14 -0.04 1.89 1.25 2fh3A1 ILE 422 HG12 -0.12 0.01 -0.11 -0.04 1.49 1.22 2fh3A1 ILE 422 HG13 -0.78 -0.03 -0.28 -0.04 1.21 0.08 2fh3A1 ILE 422 HG23 0.10 -0.01 -0.18 -0.04 0.93 0.81 2fh3A1 ILE 422 HD13 -0.29 0.01 -0.08 -0.04 0.88 0.48 2fh3A1 TRP 423 H 0.48 0.53 0.28 -0.55 7.97 8.72 2fh3A1 TRP 423 HA 0.13 0.16 0.84 -0.75 4.62 5.00 2fh3A1 TRP 423 HB2 0.09 -0.03 -0.01 -0.04 3.23 3.24 2fh3A1 TRP 423 HB3 0.07 -0.08 -0.18 -0.04 3.23 3.00 2fh3A1 TRP 423 HD1 0.07 -0.01 -0.42 -0.04 7.22 6.82 2fh3A1 TRP 423 HE1 0.06 0.03 -0.09 -0.04 10.20 10.16 2fh3A1 TRP 423 HE3 0.10 0.12 -0.04 -0.04 7.59 7.73 2fh3A1 TRP 423 HZ2 0.06 0.02 -0.06 -0.04 7.44 7.42 2fh3A1 TRP 423 HZ3 0.08 -0.06 -0.02 -0.04 7.13 7.09 2fh3A1 TRP 423 HH2 0.06 0.02 -0.03 -0.04 7.19 7.20 2fh3A1 ARG 424 H 0.23 0.88 0.28 -0.55 8.46 9.30 2fh3A1 ARG 424 HA -0.17 0.17 1.10 -0.75 4.34 4.68 2fh3A1 ARG 424 HB2 -0.09 -0.01 -0.02 -0.04 1.90 1.74 2fh3A1 ARG 424 HB3 -0.01 0.02 0.05 -0.04 1.80 1.82 2fh3A1 ARG 424 HG2 -0.20 0.15 -0.23 -0.04 1.67 1.34 2fh3A1 ARG 424 HG3 -0.99 0.06 0.07 -0.04 1.67 0.78 2fh3A1 ARG 424 HD2 -0.06 -0.10 0.00 -0.04 3.22 3.02 2fh3A1 ARG 424 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 2fh3A1 ILE 425 H -0.08 0.59 0.26 -0.55 8.25 8.47 2fh3A1 ILE 425 HA 0.02 0.19 0.58 -0.75 4.18 4.21 2fh3A1 ILE 425 HB -0.00 -0.03 0.19 -0.04 1.89 2.00 2fh3A1 ILE 425 HG12 0.03 -0.01 -0.15 -0.04 1.49 1.33 2fh3A1 ILE 425 HG13 0.03 0.05 -0.20 -0.04 1.21 1.04 2fh3A1 ILE 425 HG23 0.00 0.02 -0.15 -0.04 0.93 0.75 2fh3A1 ILE 425 HD13 0.10 -0.04 -0.33 -0.04 0.88 0.56 2fh3A1 GLU 426 H 0.01 0.69 0.18 -0.55 8.60 8.94 2fh3A1 GLU 426 HA -0.01 0.03 0.67 -0.75 4.29 4.23 2fh3A1 GLU 426 HB2 0.02 0.01 0.05 -0.04 2.09 2.13 2fh3A1 GLU 426 HB3 -0.00 -0.04 -0.02 -0.04 1.99 1.89 2fh3A1 GLU 426 HG2 -0.02 0.00 -0.16 -0.04 2.34 2.11 2fh3A1 GLU 426 HG3 0.00 0.12 -0.53 -0.04 2.34 1.89 2fh3A1 GLY 427 H -0.01 0.09 -0.03 -0.55 8.43 7.93 2fh3A1 GLY 427 HA2 -0.00 -0.03 0.29 -0.51 4.01 3.76 2fh3A1 GLY 427 HA3 -0.00 0.07 0.58 -0.51 4.01 4.14 2fh3A1 SER 428 H -0.00 0.16 0.19 -0.55 8.46 8.26 2fh3A1 SER 428 HA -0.01 0.18 0.83 -0.75 4.49 4.74 2fh3A1 SER 428 HB2 -0.01 0.03 0.17 -0.04 3.95 4.09 2fh3A1 SER 428 HB3 -0.01 -0.03 0.00 -0.04 3.93 3.86 2fh3A1 ASN 429 H -0.00 0.38 -0.05 -0.55 8.53 8.31 2fh3A1 ASN 429 HA -0.03 0.18 0.91 -0.75 4.76 5.07 2fh3A1 ASN 429 HB2 0.01 0.05 0.06 -0.04 2.88 2.96 2fh3A1 ASN 429 HB3 0.00 0.16 0.04 -0.04 2.79 2.96 2fh3A1 ASN 429 HD21 -0.00 0.01 -0.05 -0.04 7.03 6.94 2fh3A1 ASN 429 HD22 0.00 -0.05 -0.00 -0.04 7.74 7.64 2fh3A1 LYS 430 H -0.06 0.16 0.12 -0.55 8.42 8.07 2fh3A1 LYS 430 HA 0.05 0.22 0.72 -0.75 4.32 4.56 2fh3A1 LYS 430 HB2 0.03 -0.03 -0.12 -0.04 1.87 1.70 2fh3A1 LYS 430 HB3 -0.08 -0.01 -0.09 -0.04 1.79 1.57 2fh3A1 LYS 430 HG2 -0.26 -0.03 0.07 -0.04 1.46 1.20 2fh3A1 LYS 430 HG3 -0.49 0.02 -0.07 -0.04 1.46 0.88 2fh3A1 LYS 430 HD2 -0.91 -0.02 -0.10 -0.04 1.69 0.62 2fh3A1 LYS 430 HD3 -0.45 0.03 -0.07 -0.04 1.68 1.14 2fh3A1 LYS 430 HE2 -2.15 -0.00 -0.08 -0.04 2.99 0.72 2fh3A1 LYS 430 HE3 -1.02 0.01 -0.05 -0.04 2.99 1.90 2fh3A1 VAL 431 H 0.19 0.50 0.18 -0.55 8.24 8.57 2fh3A1 VAL 431 HA 0.21 0.21 0.94 -0.75 4.13 4.73 2fh3A1 VAL 431 HB 0.09 0.01 0.08 -0.04 2.12 2.26 2fh3A1 VAL 431 HG13 0.09 0.05 -0.05 -0.04 0.97 1.02 2fh3A1 VAL 431 HG23 0.06 -0.01 -0.22 -0.04 0.95 0.73 2fh3A1 PRO 432 HA -0.05 0.05 0.48 -0.51 4.44 4.41 2fh3A1 PRO 432 HB2 0.05 0.01 -0.01 -0.04 2.28 2.30 2fh3A1 PRO 432 HB3 -0.05 0.06 0.09 -0.04 2.02 2.08 2fh3A1 PRO 432 HG2 0.15 0.04 0.07 -0.04 2.03 2.25 2fh3A1 PRO 432 HG3 0.32 0.03 0.05 -0.04 2.03 2.39 2fh3A1 PRO 432 HD2 0.16 0.09 0.20 -0.04 3.68 4.09 2fh3A1 PRO 432 HD3 0.31 0.18 0.20 -0.04 3.65 4.30 2fh3A1 VAL 433 H 0.06 0.50 0.39 -0.55 8.24 8.63 2fh3A1 VAL 433 HA 0.12 0.08 0.76 -0.75 4.13 4.34 2fh3A1 VAL 433 HB 0.22 0.12 0.11 -0.04 2.12 2.53 2fh3A1 VAL 433 HG13 0.11 0.02 -0.15 -0.04 0.97 0.91 2fh3A1 VAL 433 HG23 0.31 -0.03 -0.16 -0.04 0.95 1.03 2fh3A1 ASP 434 H 0.05 0.13 0.11 -0.55 8.40 8.14 2fh3A1 ASP 434 HA -0.06 0.11 0.46 -0.75 4.63 4.39 2fh3A1 ASP 434 HB2 0.00 0.06 0.15 -0.04 2.71 2.88 2fh3A1 ASP 434 HB3 -0.02 -0.01 0.15 -0.04 2.70 2.77 2fh3A1 PRO 435 HA -1.65 0.07 0.40 -0.51 4.44 2.75 2fh3A1 PRO 435 HB2 -0.33 0.03 0.04 -0.04 2.28 1.98 2fh3A1 PRO 435 HB3 -0.61 0.05 0.19 -0.04 2.02 1.62 2fh3A1 PRO 435 HG2 -0.16 0.01 0.12 -0.04 2.03 1.96 2fh3A1 PRO 435 HG3 -0.22 0.07 0.17 -0.04 2.03 2.01 2fh3A1 PRO 435 HD2 -0.14 0.04 0.22 -0.04 3.68 3.76 2fh3A1 PRO 435 HD3 -0.12 0.15 0.26 -0.04 3.65 3.91 2fh3A1 ALA 436 H -0.19 0.02 -0.43 -0.55 8.40 7.26 2fh3A1 ALA 436 HA -0.14 0.14 0.57 -0.75 4.34 4.15 2fh3A1 ALA 436 HB3 -0.09 -0.00 0.04 -0.04 1.41 1.32 2fh3A1 THR 437 H -0.16 0.59 -0.24 -0.55 8.28 7.92 2fh3A1 THR 437 HA -0.10 0.25 0.74 -0.75 4.39 4.53 2fh3A1 THR 437 HB -0.06 -0.03 0.08 -0.04 4.32 4.26 2fh3A1 THR 437 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.01 2fh3A1 TYR 438 H -0.10 0.13 -0.16 -0.55 8.29 7.61 2fh3A1 TYR 438 HA -0.33 -0.09 0.36 -0.75 4.56 3.75 2fh3A1 TYR 438 HB2 -0.05 0.13 0.08 -0.04 3.06 3.18 2fh3A1 TYR 438 HB3 0.03 0.01 -0.07 -0.04 2.98 2.91 2fh3A1 TYR 438 HD2 -0.07 0.02 -0.01 -0.04 7.15 7.04 2fh3A1 TYR 438 HE2 -0.09 0.19 0.10 -0.04 6.85 7.01 2fh3A1 GLY 439 H -0.84 0.02 0.10 -0.55 8.43 7.16 2fh3A1 GLY 439 HA2 -1.73 -0.08 0.30 -0.51 4.01 1.99 2fh3A1 GLY 439 HA3 -0.59 0.29 0.80 -0.51 4.01 3.99 2fh3A1 GLN 440 H -0.57 0.73 0.10 -0.55 8.47 8.18 2fh3A1 GLN 440 HA -0.48 0.23 1.14 -0.75 4.36 4.49 2fh3A1 GLN 440 HB2 -0.21 0.05 0.13 -0.04 2.15 2.07 2fh3A1 GLN 440 HB3 -0.33 -0.08 0.00 -0.04 2.02 1.58 2fh3A1 GLN 440 HG2 -0.19 -0.05 -0.04 -0.04 2.40 2.08 2fh3A1 GLN 440 HG3 -0.34 0.01 -0.11 -0.04 2.39 1.91 2fh3A1 GLN 440 HE21 -0.15 0.09 -0.13 -0.04 6.97 6.73 2fh3A1 GLN 440 HE22 -0.25 -0.02 -0.28 -0.04 7.69 7.10 2fh3A1 PHE 441 H -0.31 0.84 0.39 -0.55 8.34 8.70 2fh3A1 PHE 441 HA -0.32 0.15 0.86 -0.75 4.62 4.56 2fh3A1 PHE 441 HB2 -0.70 -0.04 -0.12 -0.04 3.15 2.26 2fh3A1 PHE 441 HB3 -0.74 0.01 -0.09 -0.04 3.06 2.19 2fh3A1 PHE 441 HD2 -1.54 0.06 -0.22 -0.04 7.28 5.55 2fh3A1 PHE 441 HE2 -0.81 0.04 -0.17 -0.04 7.38 6.40 2fh3A1 PHE 441 HZ -0.34 0.03 -0.15 -0.04 7.32 6.83 2fh3A1 TYR 442 H 0.69 0.16 0.10 -0.55 8.29 8.69 2fh3A1 TYR 442 HA 0.32 0.19 0.82 -0.75 4.56 5.14 2fh3A1 TYR 442 HB2 0.36 -0.06 0.15 -0.04 3.06 3.46 2fh3A1 TYR 442 HB3 0.24 0.14 -0.04 -0.04 2.98 3.27 2fh3A1 TYR 442 HD2 0.25 0.04 -0.28 -0.04 7.15 7.11 2fh3A1 TYR 442 HE2 0.06 0.06 -0.10 -0.04 6.85 6.83 2fh3A1 GLY 443 H 0.29 0.72 0.19 -0.55 8.43 9.09 2fh3A1 GLY 443 HA2 0.37 -0.04 0.47 -0.51 4.01 4.30 2fh3A1 GLY 443 HA3 0.21 0.07 0.33 -0.51 4.01 4.10 2fh3A1 GLY 444 H 0.31 0.43 -0.30 -0.55 8.43 8.31 2fh3A1 GLY 444 HA2 0.10 0.01 0.33 -0.51 4.01 3.94 2fh3A1 GLY 444 HA3 0.13 0.09 0.19 -0.51 4.01 3.91 2fh3A1 ASP 445 H 0.36 0.48 -0.29 -0.55 8.40 8.41 2fh3A1 ASP 445 HA 0.10 0.17 1.03 -0.75 4.63 5.17 2fh3A1 ASP 445 HB2 0.39 0.03 0.10 -0.04 2.71 3.18 2fh3A1 ASP 445 HB3 -0.05 0.11 0.17 -0.04 2.70 2.89 2fh3A1 SER 446 H 0.04 0.20 0.27 -0.55 8.46 8.41 2fh3A1 SER 446 HA 0.29 0.19 1.15 -0.75 4.49 5.36 2fh3A1 SER 446 HB2 0.05 -0.06 0.06 -0.04 3.95 3.96 2fh3A1 SER 446 HB3 0.10 0.08 -0.03 -0.04 3.93 4.04 2fh3A1 TYR 447 H 0.52 0.88 0.41 -0.55 8.29 9.55 2fh3A1 TYR 447 HA 0.29 0.12 1.09 -0.75 4.56 5.32 2fh3A1 TYR 447 HB2 0.50 -0.05 0.04 -0.04 3.06 3.50 2fh3A1 TYR 447 HB3 0.37 0.09 0.04 -0.04 2.98 3.45 2fh3A1 TYR 447 HD2 0.48 0.07 -0.28 -0.04 7.15 7.38 2fh3A1 TYR 447 HE2 0.31 0.09 -0.06 -0.04 6.85 7.14 2fh3A1 ILE 448 H 0.43 0.60 0.29 -0.55 8.25 9.02 2fh3A1 ILE 448 HA 0.32 0.24 0.88 -0.75 4.18 4.86 2fh3A1 ILE 448 HB 0.33 -0.07 0.07 -0.04 1.89 2.18 2fh3A1 ILE 448 HG12 0.15 0.04 0.00 -0.04 1.49 1.63 2fh3A1 ILE 448 HG13 0.18 -0.02 -0.40 -0.04 1.21 0.93 2fh3A1 ILE 448 HG23 0.27 -0.00 -0.22 -0.04 0.93 0.93 2fh3A1 ILE 448 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 2fh3A1 ILE 449 H 0.33 0.81 0.30 -0.55 8.25 9.14 2fh3A1 ILE 449 HA 0.23 0.29 1.16 -0.75 4.18 5.11 2fh3A1 ILE 449 HB 0.33 -0.11 0.17 -0.04 1.89 2.25 2fh3A1 ILE 449 HG12 0.17 0.04 -0.11 -0.04 1.49 1.56 2fh3A1 ILE 449 HG13 0.30 -0.11 -0.30 -0.04 1.21 1.06 2fh3A1 ILE 449 HG23 0.14 0.01 -0.24 -0.04 0.93 0.80 2fh3A1 ILE 449 HD13 0.17 0.00 -0.12 -0.04 0.88 0.88 2fh3A1 LEU 450 H 0.32 0.62 0.31 -0.55 8.37 9.07 2fh3A1 LEU 450 HA 0.25 0.19 1.06 -0.75 4.35 5.09 2fh3A1 LEU 450 HB2 0.51 -0.03 0.06 -0.04 1.64 2.15 2fh3A1 LEU 450 HB3 0.43 -0.04 0.22 -0.04 1.64 2.22 2fh3A1 LEU 450 HG 0.17 -0.01 -0.33 -0.04 1.64 1.42 2fh3A1 LEU 450 HD13 0.13 0.03 -0.09 -0.04 0.93 0.95 2fh3A1 LEU 450 HD23 0.26 -0.00 -0.06 -0.04 0.89 1.04 2fh3A1 TYR 451 H 0.23 0.83 0.35 -0.55 8.29 9.15 2fh3A1 TYR 451 HA 0.10 0.25 1.09 -0.75 4.56 5.24 2fh3A1 TYR 451 HB2 0.15 -0.01 -0.14 -0.04 3.06 3.01 2fh3A1 TYR 451 HB3 0.13 -0.06 0.12 -0.04 2.98 3.13 2fh3A1 TYR 451 HD2 0.14 -0.01 -0.19 -0.04 7.15 7.04 2fh3A1 TYR 451 HE2 0.01 0.08 -0.25 -0.04 6.85 6.64 2fh3A1 ASN 452 H -0.15 0.72 0.28 -0.55 8.53 8.84 2fh3A1 ASN 452 HA -0.18 0.19 0.98 -0.75 4.76 5.00 2fh3A1 ASN 452 HB2 -0.09 0.03 0.17 -0.04 2.88 2.94 2fh3A1 ASN 452 HB3 -0.12 -0.01 0.05 -0.04 2.79 2.66 2fh3A1 ASN 452 HD21 0.05 -0.01 -0.12 -0.04 7.03 6.91 2fh3A1 ASN 452 HD22 0.02 0.05 -0.12 -0.04 7.74 7.65 2fh3A1 TYR 453 H -0.47 0.55 0.31 -0.55 8.29 8.13 2fh3A1 TYR 453 HA -0.19 0.10 0.67 -0.75 4.56 4.38 2fh3A1 TYR 453 HB2 0.02 -0.09 0.06 -0.04 3.06 3.02 2fh3A1 TYR 453 HB3 -0.53 0.07 -0.27 -0.04 2.98 2.21 2fh3A1 TYR 453 HD2 -0.05 0.04 -0.38 -0.04 7.15 6.72 2fh3A1 TYR 453 HE2 0.03 0.03 -0.25 -0.04 6.85 6.61 2fh3A1 ARG 454 H 0.19 0.25 0.16 -0.55 8.46 8.50 2fh3A1 ARG 454 HA -0.05 0.26 0.73 -0.75 4.34 4.53 2fh3A1 ARG 454 HB2 -0.03 0.04 -0.11 -0.04 1.90 1.76 2fh3A1 ARG 454 HB3 0.04 -0.03 0.05 -0.04 1.80 1.81 2fh3A1 ARG 454 HG2 0.02 -0.11 -0.36 -0.04 1.67 1.18 2fh3A1 ARG 454 HG3 -0.03 0.04 -0.39 -0.04 1.67 1.26 2fh3A1 ARG 454 HD2 -0.02 0.02 -0.09 -0.04 3.22 3.09 2fh3A1 ARG 454 HD3 0.00 -0.03 -0.10 -0.04 3.22 3.06 2fh3A1 HIS 455 H 0.18 0.87 0.22 -0.55 8.41 9.13 2fh3A1 HIS 455 HA 0.09 0.09 0.72 -0.75 4.63 4.78 2fh3A1 HIS 455 HB2 0.20 -0.01 -0.16 -0.04 3.26 3.25 2fh3A1 HIS 455 HB3 0.25 0.04 -0.04 -0.04 3.20 3.41 2fh3A1 HIS 455 HD2 0.05 0.03 -0.05 -0.04 6.97 6.96 2fh3A1 HIS 455 HE1 0.02 0.04 -0.05 -0.04 7.75 7.72 2fh3A1 GLY 456 H -0.50 0.18 0.11 -0.55 8.43 7.67 2fh3A1 GLY 456 HA2 -0.21 0.06 0.33 -0.51 4.01 3.68 2fh3A1 GLY 456 HA3 -0.17 0.08 0.41 -0.51 4.01 3.82 2fh3A1 GLY 457 H -0.04 0.03 -0.46 -0.55 8.43 7.41 2fh3A1 GLY 457 HA2 -0.02 -0.01 0.25 -0.51 4.01 3.71 2fh3A1 GLY 457 HA3 -0.02 0.17 0.59 -0.51 4.01 4.24 2fh3A1 ARG 458 H 0.01 0.41 -0.36 -0.55 8.46 7.96 2fh3A1 ARG 458 HA -0.02 0.15 0.87 -0.75 4.34 4.59 2fh3A1 ARG 458 HB2 0.04 0.02 0.04 -0.04 1.90 1.96 2fh3A1 ARG 458 HB3 -0.01 0.11 -0.02 -0.04 1.80 1.84 2fh3A1 ARG 458 HG2 -0.01 0.01 -0.05 -0.04 1.67 1.59 2fh3A1 ARG 458 HG3 0.01 0.03 -0.08 -0.04 1.67 1.59 2fh3A1 ARG 458 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 2fh3A1 ARG 458 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 2fh3A1 GLN 459 H -0.07 0.15 0.20 -0.55 8.47 8.21 2fh3A1 GLN 459 HA -0.22 0.12 1.03 -0.75 4.36 4.54 2fh3A1 GLN 459 HB2 -0.09 -0.04 0.19 -0.04 2.15 2.16 2fh3A1 GLN 459 HB3 -0.17 0.08 0.06 -0.04 2.02 1.96 2fh3A1 GLN 459 HG2 -0.11 0.07 0.07 -0.04 2.40 2.39 2fh3A1 GLN 459 HG3 -0.07 -0.06 0.00 -0.04 2.39 2.22 2fh3A1 GLN 459 HE21 -0.05 -0.01 -0.01 -0.04 6.97 6.85 2fh3A1 GLN 459 HE22 -0.07 -0.00 -0.04 -0.04 7.69 7.54 2fh3A1 GLY 460 H -0.93 0.42 0.25 -0.55 8.43 7.63 2fh3A1 GLY 460 HA2 -0.24 0.23 0.84 -0.51 4.01 4.33 2fh3A1 GLY 460 HA3 -0.61 -0.03 0.26 -0.51 4.01 3.12 2fh3A1 GLN 461 H -0.04 0.27 0.18 -0.55 8.47 8.33 2fh3A1 GLN 461 HA -0.00 0.33 0.78 -0.75 4.36 4.72 2fh3A1 GLN 461 HB2 -0.03 -0.01 -0.05 -0.04 2.15 2.02 2fh3A1 GLN 461 HB3 0.02 -0.03 -0.10 -0.04 2.02 1.87 2fh3A1 GLN 461 HG2 -0.01 0.02 -0.02 -0.04 2.40 2.35 2fh3A1 GLN 461 HG3 -0.10 0.10 -0.05 -0.04 2.39 2.30 2fh3A1 GLN 461 HE21 0.01 0.02 -0.05 -0.04 6.97 6.90 2fh3A1 GLN 461 HE22 0.00 -0.02 -0.07 -0.04 7.69 7.56 2fh3A1 ILE 462 H 0.19 0.65 0.31 -0.55 8.25 8.85 2fh3A1 ILE 462 HA -0.02 0.27 1.01 -0.75 4.18 4.69 2fh3A1 ILE 462 HB 0.01 -0.03 0.05 -0.04 1.89 1.88 2fh3A1 ILE 462 HG12 -0.03 0.05 -0.08 -0.04 1.49 1.39 2fh3A1 ILE 462 HG13 0.28 -0.10 -0.33 -0.04 1.21 1.01 2fh3A1 ILE 462 HG23 -0.70 -0.00 -0.25 -0.04 0.93 -0.07 2fh3A1 ILE 462 HD13 -0.19 -0.01 -0.12 -0.04 0.88 0.52 2fh3A1 ILE 463 H -0.03 0.68 0.22 -0.55 8.25 8.56 2fh3A1 ILE 463 HA 0.11 0.37 0.94 -0.75 4.18 4.85 2fh3A1 ILE 463 HB 0.04 -0.01 0.07 -0.04 1.89 1.95 2fh3A1 ILE 463 HG12 0.13 -0.00 -0.05 -0.04 1.49 1.53 2fh3A1 ILE 463 HG13 0.08 -0.05 -0.27 -0.04 1.21 0.93 2fh3A1 ILE 463 HG23 0.11 -0.03 -0.23 -0.04 0.93 0.75 2fh3A1 ILE 463 HD13 0.04 0.01 -0.17 -0.04 0.88 0.72 2fh3A1 TYR 464 H 0.20 0.60 0.21 -0.55 8.29 8.75 2fh3A1 TYR 464 HA 0.11 0.27 0.93 -0.75 4.56 5.12 2fh3A1 TYR 464 HB2 0.12 -0.01 0.13 -0.04 3.06 3.27 2fh3A1 TYR 464 HB3 0.15 -0.03 -0.08 -0.04 2.98 2.98 2fh3A1 TYR 464 HD2 0.05 0.05 -0.07 -0.04 7.15 7.15 2fh3A1 TYR 464 HE2 0.03 0.02 -0.13 -0.04 6.85 6.73 2fh3A1 ASN 465 H 0.23 0.75 0.29 -0.55 8.53 9.26 2fh3A1 ASN 465 HA 0.24 0.21 1.00 -0.75 4.76 5.46 2fh3A1 ASN 465 HB2 0.12 0.04 0.21 -0.04 2.88 3.21 2fh3A1 ASN 465 HB3 0.10 -0.04 0.11 -0.04 2.79 2.92 2fh3A1 ASN 465 HD21 0.08 0.02 -0.07 -0.04 7.03 7.03 2fh3A1 ASN 465 HD22 0.12 0.04 -0.04 -0.04 7.74 7.82 2fh3A1 TRP 466 H 0.43 0.35 0.01 -0.55 7.97 8.21 2fh3A1 TRP 466 HA 0.02 0.29 0.79 -0.75 4.62 4.96 2fh3A1 TRP 466 HB2 -0.04 -0.01 -0.13 -0.04 3.23 3.01 2fh3A1 TRP 466 HB3 0.03 -0.05 0.03 -0.04 3.23 3.20 2fh3A1 TRP 466 HD1 -0.18 -0.01 -0.23 -0.04 7.22 6.76 2fh3A1 TRP 466 HE1 -0.22 -0.13 -0.20 -0.04 10.20 9.61 2fh3A1 TRP 466 HE3 0.17 -0.07 -0.22 -0.04 7.59 7.43 2fh3A1 TRP 466 HZ2 -0.18 -0.08 -0.09 -0.04 7.44 7.05 2fh3A1 TRP 466 HZ3 0.18 0.17 -0.15 -0.04 7.13 7.29 2fh3A1 TRP 466 HH2 -0.05 -0.05 -0.16 -0.04 7.19 6.90 2fh3A1 GLN 467 H -0.48 0.74 0.42 -0.55 8.47 8.60 2fh3A1 GLN 467 HA -0.14 0.07 1.03 -0.75 4.36 4.57 2fh3A1 GLN 467 HB2 -0.12 0.00 0.02 -0.04 2.15 2.01 2fh3A1 GLN 467 HB3 -0.28 -0.07 0.20 -0.04 2.02 1.83 2fh3A1 GLN 467 HG2 -0.19 0.24 -0.26 -0.04 2.40 2.16 2fh3A1 GLN 467 HG3 -0.08 -0.06 -0.03 -0.04 2.39 2.17 2fh3A1 GLN 467 HE21 -0.05 -0.05 -0.06 -0.04 6.97 6.77 2fh3A1 GLN 467 HE22 -0.08 0.17 -0.07 -0.04 7.69 7.67 2fh3A1 GLY 468 H -0.14 0.40 0.27 -0.55 8.43 8.40 2fh3A1 GLY 468 HA2 -0.75 -0.08 0.52 -0.51 4.01 3.18 2fh3A1 GLY 468 HA3 0.00 0.22 0.36 -0.51 4.01 4.09 2fh3A1 ALA 469 H -0.09 0.07 0.28 -0.55 8.40 8.11 2fh3A1 ALA 469 HA -0.11 0.07 0.37 -0.75 4.34 3.92 2fh3A1 ALA 469 HB3 -0.05 -0.01 0.13 -0.04 1.41 1.44 2fh3A1 GLN 470 H 0.03 0.58 -0.09 -0.55 8.47 8.44 2fh3A1 GLN 470 HA 0.01 0.18 0.77 -0.75 4.36 4.57 2fh3A1 GLN 470 HB2 0.07 0.00 -0.20 -0.04 2.15 1.97 2fh3A1 GLN 470 HB3 0.03 -0.03 0.14 -0.04 2.02 2.11 2fh3A1 GLN 470 HG2 0.03 -0.03 -0.04 -0.04 2.40 2.32 2fh3A1 GLN 470 HG3 0.03 0.06 -0.08 -0.04 2.39 2.35 2fh3A1 GLN 470 HE21 0.07 0.00 -0.04 -0.04 6.97 6.96 2fh3A1 GLN 470 HE22 0.09 -0.04 -0.20 -0.04 7.69 7.50 2fh3A1 SER 471 H -0.02 0.48 -0.49 -0.55 8.46 7.88 2fh3A1 SER 471 HA 0.03 0.20 0.38 -0.75 4.49 4.35 2fh3A1 SER 471 HB2 0.01 0.02 -0.20 -0.04 3.95 3.74 2fh3A1 SER 471 HB3 -0.03 0.03 -0.06 -0.04 3.93 3.83 2fh3A1 THR 472 H 0.01 0.13 0.23 -0.55 8.28 8.10 2fh3A1 THR 472 HA -0.01 0.18 0.40 -0.75 4.39 4.21 2fh3A1 THR 472 HB -0.01 -0.07 0.20 -0.04 4.32 4.41 2fh3A1 THR 472 HG23 -0.00 0.07 0.15 -0.04 1.22 1.39 2fh3A1 GLN 473 H -0.01 0.19 0.19 -0.55 8.47 8.29 2fh3A1 GLN 473 HA -0.01 0.16 0.43 -0.75 4.36 4.19 2fh3A1 GLN 473 HB2 -0.01 -0.02 0.12 -0.04 2.15 2.19 2fh3A1 GLN 473 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 2fh3A1 GLN 473 HG2 -0.01 0.04 0.05 -0.04 2.40 2.44 2fh3A1 GLN 473 HG3 -0.01 0.07 0.05 -0.04 2.39 2.46 2fh3A1 GLN 473 HE21 -0.01 0.02 0.04 -0.04 6.97 6.97 2fh3A1 GLN 473 HE22 -0.01 0.02 0.03 -0.04 7.69 7.69 2fh3A1 ASP 474 H -0.00 0.07 -0.12 -0.55 8.40 7.80 2fh3A1 ASP 474 HA -0.00 0.14 0.58 -0.75 4.63 4.60 2fh3A1 ASP 474 HB2 -0.00 0.07 0.05 -0.04 2.71 2.79 2fh3A1 ASP 474 HB3 -0.00 0.04 0.07 -0.04 2.70 2.77 2fh3A1 GLU 475 H -0.00 0.06 -0.18 -0.55 8.60 7.93 2fh3A1 GLU 475 HA 0.00 0.13 0.49 -0.75 4.29 4.16 2fh3A1 GLU 475 HB2 0.01 0.17 0.07 -0.04 2.09 2.30 2fh3A1 GLU 475 HB3 0.01 -0.00 0.01 -0.04 1.99 1.97 2fh3A1 GLU 475 HG2 0.00 0.04 0.06 -0.04 2.34 2.40 2fh3A1 GLU 475 HG3 0.00 -0.14 0.11 -0.04 2.34 2.27 2fh3A1 VAL 476 H -0.00 0.37 -0.33 -0.55 8.24 7.73 2fh3A1 VAL 476 HA 0.01 0.04 0.38 -0.75 4.13 3.80 2fh3A1 VAL 476 HB -0.01 0.12 0.13 -0.04 2.12 2.33 2fh3A1 VAL 476 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.79 2fh3A1 VAL 476 HG23 -0.02 0.07 -0.08 -0.04 0.95 0.88 2fh3A1 ALA 477 H -0.00 0.49 -0.08 -0.55 8.40 8.26 2fh3A1 ALA 477 HA 0.00 0.02 0.44 -0.75 4.34 4.05 2fh3A1 ALA 477 HB3 -0.00 0.02 0.12 -0.04 1.41 1.50 2fh3A1 ALA 478 H 0.00 0.54 -0.26 -0.55 8.40 8.13 2fh3A1 ALA 478 HA -0.00 -0.00 0.42 -0.75 4.34 4.00 2fh3A1 ALA 478 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 2fh3A1 SER 479 H 0.01 0.49 -0.22 -0.55 8.46 8.19 2fh3A1 SER 479 HA 0.02 0.02 0.36 -0.75 4.49 4.13 2fh3A1 SER 479 HB2 0.07 -0.04 -0.05 -0.04 3.95 3.89 2fh3A1 SER 479 HB3 0.05 0.02 -0.01 -0.04 3.93 3.94 2fh3A1 ALA 480 H 0.01 0.40 -0.31 -0.55 8.40 7.96 2fh3A1 ALA 480 HA 0.01 0.02 0.45 -0.75 4.34 4.07 2fh3A1 ALA 480 HB3 0.00 0.06 0.09 -0.04 1.41 1.52 2fh3A1 ILE 481 H -0.00 0.40 -0.11 -0.55 8.25 7.98 2fh3A1 ILE 481 HA -0.01 0.03 0.44 -0.75 4.18 3.88 2fh3A1 ILE 481 HB -0.01 0.12 0.14 -0.04 1.89 2.10 2fh3A1 ILE 481 HG12 -0.01 -0.03 0.02 -0.04 1.49 1.44 2fh3A1 ILE 481 HG13 -0.01 0.07 0.07 -0.04 1.21 1.30 2fh3A1 ILE 481 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2fh3A1 ILE 481 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.82 2fh3A1 LEU 482 H -0.02 0.54 -0.20 -0.55 8.37 8.14 2fh3A1 LEU 482 HA -0.06 0.00 0.23 -0.75 4.35 3.76 2fh3A1 LEU 482 HB2 -0.02 0.04 0.08 -0.04 1.64 1.70 2fh3A1 LEU 482 HB3 -0.09 -0.08 -0.09 -0.04 1.64 1.35 2fh3A1 LEU 482 HG -0.03 0.10 -0.04 -0.04 1.64 1.62 2fh3A1 LEU 482 HD13 -0.02 -0.03 -0.59 -0.04 0.93 0.26 2fh3A1 LEU 482 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 2fh3A1 THR 483 H -0.01 0.68 -0.25 -0.55 8.28 8.16 2fh3A1 THR 483 HA -0.03 -0.02 0.42 -0.75 4.39 4.01 2fh3A1 THR 483 HB 0.01 0.11 0.14 -0.04 4.32 4.54 2fh3A1 THR 483 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.02 2fh3A1 ALA 484 H -0.01 0.58 -0.08 -0.55 8.40 8.34 2fh3A1 ALA 484 HA -0.01 -0.04 0.34 -0.75 4.34 3.88 2fh3A1 ALA 484 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 2fh3A1 GLN 485 H -0.04 0.58 -0.31 -0.55 8.47 8.15 2fh3A1 GLN 485 HA -0.04 -0.01 0.44 -0.75 4.36 4.01 2fh3A1 GLN 485 HB2 -0.08 0.17 0.15 -0.04 2.15 2.35 2fh3A1 GLN 485 HB3 -0.07 -0.06 0.01 -0.04 2.02 1.86 2fh3A1 GLN 485 HG2 -0.03 -0.06 0.00 -0.04 2.40 2.27 2fh3A1 GLN 485 HG3 -0.04 0.21 0.00 -0.04 2.39 2.52 2fh3A1 GLN 485 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 2fh3A1 GLN 485 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.58 2fh3A1 LEU 486 H -0.09 0.55 0.01 -0.55 8.37 8.30 2fh3A1 LEU 486 HA -0.10 -0.02 0.36 -0.75 4.35 3.84 2fh3A1 LEU 486 HB2 -0.22 -0.00 0.10 -0.04 1.64 1.48 2fh3A1 LEU 486 HB3 -0.08 0.08 0.17 -0.04 1.64 1.77 2fh3A1 LEU 486 HG -0.02 0.01 -0.24 -0.04 1.64 1.34 2fh3A1 LEU 486 HD13 -0.11 -0.02 -0.01 -0.04 0.93 0.75 2fh3A1 LEU 486 HD23 -0.08 -0.02 -0.09 -0.04 0.89 0.67 2fh3A1 ASP 487 H -0.03 0.83 -0.09 -0.55 8.40 8.57 2fh3A1 ASP 487 HA -0.00 -0.01 0.34 -0.75 4.63 4.21 2fh3A1 ASP 487 HB2 -0.00 -0.00 -0.03 -0.04 2.71 2.63 2fh3A1 ASP 487 HB3 -0.01 0.10 0.07 -0.04 2.70 2.82 2fh3A1 GLU 488 H -0.02 0.58 -0.13 -0.55 8.60 8.48 2fh3A1 GLU 488 HA -0.01 -0.04 0.42 -0.75 4.29 3.91 2fh3A1 GLU 488 HB2 -0.02 0.16 0.21 -0.04 2.09 2.40 2fh3A1 GLU 488 HB3 -0.01 -0.05 -0.03 -0.04 1.99 1.86 2fh3A1 GLU 488 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 2fh3A1 GLU 488 HG3 -0.01 0.10 0.08 -0.04 2.34 2.47 2fh3A1 GLU 489 H -0.03 0.72 -0.01 -0.55 8.60 8.74 2fh3A1 GLU 489 HA -0.01 -0.01 0.48 -0.75 4.29 3.99 2fh3A1 GLU 489 HB2 -0.04 0.06 0.10 -0.04 2.09 2.17 2fh3A1 GLU 489 HB3 -0.03 0.09 0.09 -0.04 1.99 2.10 2fh3A1 GLU 489 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.30 2fh3A1 GLU 489 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.30 2fh3A1 LEU 490 H -0.01 0.48 -0.39 -0.55 8.37 7.91 2fh3A1 LEU 490 HA 0.00 0.10 0.60 -0.75 4.35 4.30 2fh3A1 LEU 490 HB2 0.00 0.07 0.09 -0.04 1.64 1.77 2fh3A1 LEU 490 HB3 0.01 -0.07 0.15 -0.04 1.64 1.68 2fh3A1 LEU 490 HG 0.01 0.13 -0.03 -0.04 1.64 1.70 2fh3A1 LEU 490 HD13 0.05 -0.03 -0.09 -0.04 0.93 0.82 2fh3A1 LEU 490 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.80 2fh3A1 GLY 491 H -0.01 0.49 -0.67 -0.55 8.43 7.70 2fh3A1 GLY 491 HA2 -0.00 0.06 0.33 -0.51 4.01 3.89 2fh3A1 GLY 491 HA3 -0.00 -0.02 0.37 -0.51 4.01 3.84 2fh3A1 GLY 492 H -0.00 0.59 -0.09 -0.55 8.43 8.38 2fh3A1 GLY 492 HA2 -0.00 -0.04 0.17 -0.51 4.01 3.63 2fh3A1 GLY 492 HA3 -0.00 -0.04 0.17 -0.51 4.01 3.62 2fh3A1 THR 493 H -0.00 0.19 -0.33 -0.55 8.28 7.58 2fh3A1 THR 493 HA -0.01 0.11 0.58 -0.75 4.39 4.32 2fh3A1 THR 493 HB -0.02 -0.11 0.01 -0.04 4.32 4.16 2fh3A1 THR 493 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.19 2fh3A1 PRO 494 HA 0.00 0.10 0.33 -0.51 4.44 4.36 2fh3A1 PRO 494 HB2 0.02 0.01 -0.25 -0.04 2.28 2.01 2fh3A1 PRO 494 HB3 0.02 -0.03 -0.12 -0.04 2.02 1.85 2fh3A1 PRO 494 HG2 0.01 -0.00 -0.17 -0.04 2.03 1.82 2fh3A1 PRO 494 HG3 0.02 0.02 -0.10 -0.04 2.03 1.92 2fh3A1 PRO 494 HD2 0.00 0.02 -0.16 -0.04 3.68 3.51 2fh3A1 PRO 494 HD3 0.00 0.11 0.08 -0.04 3.65 3.80 2fh3A1 VAL 495 H 0.02 0.73 0.42 -0.55 8.24 8.85 2fh3A1 VAL 495 HA -0.00 0.11 0.77 -0.75 4.13 4.26 2fh3A1 VAL 495 HB -0.02 -0.06 0.22 -0.04 2.12 2.22 2fh3A1 VAL 495 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.86 2fh3A1 VAL 495 HG23 0.02 0.02 0.09 -0.04 0.95 1.04 2fh3A1 GLN 496 H -0.00 0.17 0.19 -0.55 8.47 8.28 2fh3A1 GLN 496 HA -0.01 0.21 0.86 -0.75 4.36 4.67 2fh3A1 GLN 496 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 2fh3A1 GLN 496 HB3 0.02 -0.03 -0.02 -0.04 2.02 1.94 2fh3A1 GLN 496 HG2 0.01 0.05 -0.27 -0.04 2.40 2.14 2fh3A1 GLN 496 HG3 0.01 0.02 -0.05 -0.04 2.39 2.33 2fh3A1 GLN 496 HE21 0.01 -0.04 -0.16 -0.04 6.97 6.74 2fh3A1 GLN 496 HE22 0.01 0.04 -0.10 -0.04 7.69 7.59 2fh3A1 SER 497 H 0.03 0.46 0.24 -0.55 8.46 8.63 2fh3A1 SER 497 HA 0.06 0.08 0.74 -0.75 4.49 4.61 2fh3A1 SER 497 HB2 0.02 0.07 -0.18 -0.04 3.95 3.82 2fh3A1 SER 497 HB3 0.03 0.00 0.05 -0.04 3.93 3.97 2fh3A1 ARG 498 H 0.06 0.19 0.14 -0.55 8.46 8.31 2fh3A1 ARG 498 HA 0.09 0.13 0.86 -0.75 4.34 4.66 2fh3A1 ARG 498 HB2 0.04 -0.02 0.08 -0.04 1.90 1.95 2fh3A1 ARG 498 HB3 0.03 0.01 0.10 -0.04 1.80 1.89 2fh3A1 ARG 498 HG2 0.01 0.03 -0.06 -0.04 1.67 1.60 2fh3A1 ARG 498 HG3 0.03 0.01 0.03 -0.04 1.67 1.70 2fh3A1 ARG 498 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.16 2fh3A1 ARG 498 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.15 2fh3A1 VAL 499 H 0.06 0.74 0.32 -0.55 8.24 8.81 2fh3A1 VAL 499 HA 0.01 0.17 0.88 -0.75 4.13 4.43 2fh3A1 VAL 499 HB 0.16 -0.04 -0.12 -0.04 2.12 2.09 2fh3A1 VAL 499 HG13 0.05 -0.00 -0.36 -0.04 0.97 0.62 2fh3A1 VAL 499 HG23 0.12 0.01 -0.30 -0.04 0.95 0.74 2fh3A1 VAL 500 H -0.10 0.20 0.09 -0.55 8.24 7.88 2fh3A1 VAL 500 HA -0.42 0.19 1.07 -0.75 4.13 4.22 2fh3A1 VAL 500 HB -0.19 0.06 0.04 -0.04 2.12 1.99 2fh3A1 VAL 500 HG13 -0.12 0.00 -0.07 -0.04 0.97 0.74 2fh3A1 VAL 500 HG23 -0.08 0.00 -0.06 -0.04 0.95 0.78 2fh3A1 GLN 501 H -0.65 0.64 0.22 -0.55 8.47 8.13 2fh3A1 GLN 501 HA -0.07 -0.03 0.29 -0.75 4.36 3.80 2fh3A1 GLN 501 HB2 -0.58 0.03 0.17 -0.04 2.15 1.73 2fh3A1 GLN 501 HB3 -0.24 -0.00 0.18 -0.04 2.02 1.92 2fh3A1 GLN 501 HG2 0.02 0.01 -0.22 -0.04 2.40 2.16 2fh3A1 GLN 501 HG3 0.24 -0.00 -0.01 -0.04 2.39 2.58 2fh3A1 GLN 501 HE21 0.09 0.04 0.01 -0.04 6.97 7.07 2fh3A1 GLN 501 HE22 0.07 0.03 -0.03 -0.04 7.69 7.72 2fh3A1 GLY 502 H 0.15 0.12 0.15 -0.55 8.43 8.30 2fh3A1 GLY 502 HA2 0.04 0.01 0.37 -0.51 4.01 3.92 2fh3A1 GLY 502 HA3 0.00 0.12 0.55 -0.51 4.01 4.17 2fh3A1 LYS 503 H -0.01 0.59 -0.24 -0.55 8.42 8.21 2fh3A1 LYS 503 HA -0.01 0.14 0.91 -0.75 4.32 4.61 2fh3A1 LYS 503 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.84 2fh3A1 LYS 503 HB3 -0.02 0.00 0.13 -0.04 1.79 1.86 2fh3A1 LYS 503 HG2 -0.04 0.07 -0.28 -0.04 1.46 1.17 2fh3A1 LYS 503 HG3 -0.04 -0.04 -0.06 -0.04 1.46 1.28 2fh3A1 LYS 503 HD2 -0.03 0.03 -0.06 -0.04 1.69 1.60 2fh3A1 LYS 503 HD3 -0.02 0.01 -0.23 -0.04 1.68 1.39 2fh3A1 LYS 503 HE2 -0.03 -0.09 -0.10 -0.04 2.99 2.74 2fh3A1 LYS 503 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.83 2fh3A1 GLU 504 H 0.04 -0.03 -0.19 -0.55 8.60 7.87 2fh3A1 GLU 504 HA 0.01 0.09 0.37 -0.75 4.29 4.01 2fh3A1 GLU 504 HB2 -0.01 -0.02 -0.04 -0.04 2.09 1.98 2fh3A1 GLU 504 HB3 -0.07 0.06 -0.07 -0.04 1.99 1.87 2fh3A1 GLU 504 HG2 0.02 0.08 -0.12 -0.04 2.34 2.28 2fh3A1 GLU 504 HG3 0.30 0.03 -0.14 -0.04 2.34 2.50 2fh3A1 PRO 505 HA -0.02 0.13 0.63 -0.51 4.44 4.68 2fh3A1 PRO 505 HB2 0.02 -0.07 -0.00 -0.04 2.28 2.19 2fh3A1 PRO 505 HB3 0.02 0.12 0.12 -0.04 2.02 2.24 2fh3A1 PRO 505 HG2 -0.08 -0.14 0.04 -0.04 2.03 1.81 2fh3A1 PRO 505 HG3 0.11 0.12 0.04 -0.04 2.03 2.26 2fh3A1 PRO 505 HD2 -0.11 0.02 0.19 -0.04 3.68 3.74 2fh3A1 PRO 505 HD3 0.01 0.29 0.19 -0.04 3.65 4.09 2fh3A1 ALA 506 H -0.02 0.19 0.12 -0.55 8.40 8.14 2fh3A1 ALA 506 HA -0.06 0.04 0.30 -0.75 4.34 3.87 2fh3A1 ALA 506 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 2fh3A1 HIS 507 H 0.04 0.08 -0.28 -0.55 8.41 7.71 2fh3A1 HIS 507 HA -0.14 0.16 0.19 -0.75 4.63 4.08 2fh3A1 HIS 507 HB2 -0.08 0.11 0.03 -0.04 3.26 3.29 2fh3A1 HIS 507 HB3 -0.00 -0.05 -0.04 -0.04 3.20 3.06 2fh3A1 HIS 507 HD2 -0.16 0.32 -0.12 -0.04 6.97 6.96 2fh3A1 HIS 507 HE1 -0.38 0.01 -0.17 -0.04 7.75 7.16 2fh3A1 LEU 508 H -0.19 0.26 -0.31 -0.55 8.37 7.57 2fh3A1 LEU 508 HA -0.59 0.07 0.36 -0.75 4.35 3.42 2fh3A1 LEU 508 HB2 -1.19 -0.04 0.01 -0.04 1.64 0.39 2fh3A1 LEU 508 HB3 -0.36 0.09 0.05 -0.04 1.64 1.38 2fh3A1 LEU 508 HG -0.27 0.03 -0.32 -0.04 1.64 1.04 2fh3A1 LEU 508 HD13 -0.45 -0.00 -0.07 -0.04 0.93 0.37 2fh3A1 LEU 508 HD23 -0.21 -0.03 -0.12 -0.04 0.89 0.50 2fh3A1 MET 509 H -0.20 0.34 -0.21 -0.55 8.47 7.85 2fh3A1 MET 509 HA -0.04 0.01 0.28 -0.75 4.52 4.02 2fh3A1 MET 509 HB2 -0.10 0.13 0.02 -0.04 2.15 2.17 2fh3A1 MET 509 HB3 -0.05 -0.02 0.01 -0.04 2.03 1.94 2fh3A1 MET 509 HG2 -0.08 0.05 -0.21 -0.04 2.63 2.35 2fh3A1 MET 509 HG3 -0.05 -0.06 -0.13 -0.04 2.56 2.28 2fh3A1 MET 509 HE3 -0.02 0.00 -0.08 -0.04 2.10 1.96 2fh3A1 SER 510 H -0.33 0.31 -0.60 -0.55 8.46 7.30 2fh3A1 SER 510 HA -0.18 0.03 0.38 -0.75 4.49 3.98 2fh3A1 SER 510 HB2 -0.18 0.00 0.02 -0.04 3.95 3.75 2fh3A1 SER 510 HB3 -0.19 0.00 -0.03 -0.04 3.93 3.67 2fh3A1 LEU 511 H -0.72 0.41 -0.29 -0.55 8.37 7.22 2fh3A1 LEU 511 HA -0.48 0.24 0.40 -0.75 4.35 3.76 2fh3A1 LEU 511 HB2 -1.15 0.23 0.11 -0.04 1.64 0.79 2fh3A1 LEU 511 HB3 -0.81 -0.05 -0.04 -0.04 1.64 0.70 2fh3A1 LEU 511 HG -0.63 0.00 -0.03 -0.04 1.64 0.94 2fh3A1 LEU 511 HD13 -1.08 0.05 -0.03 -0.04 0.93 -0.18 2fh3A1 LEU 511 HD23 -0.33 -0.04 -0.05 -0.04 0.89 0.43 2fh3A1 PHE 512 H -0.41 0.18 -0.72 -0.55 8.34 6.84 2fh3A1 PHE 512 HA -0.05 0.21 0.68 -0.75 4.62 4.71 2fh3A1 PHE 512 HB2 -0.09 0.15 -0.04 -0.04 3.15 3.13 2fh3A1 PHE 512 HB3 -0.07 0.07 0.03 -0.04 3.06 3.05 2fh3A1 PHE 512 HD2 -0.09 0.15 -0.22 -0.04 7.28 7.08 2fh3A1 PHE 512 HE2 -0.14 -0.09 -0.15 -0.04 7.38 6.96 2fh3A1 PHE 512 HZ -0.07 -0.10 -0.14 -0.04 7.32 6.97 2fh3A1 GLY 513 H -0.07 0.39 -0.24 -0.55 8.43 7.96 2fh3A1 GLY 513 HA2 -0.02 0.05 0.28 -0.51 4.01 3.81 2fh3A1 GLY 513 HA3 0.01 0.05 0.30 -0.51 4.01 3.86 2fh3A1 GLY 514 H -0.03 0.17 -0.12 -0.55 8.43 7.90 2fh3A1 GLY 514 HA2 -0.03 -0.03 0.29 -0.51 4.01 3.73 2fh3A1 GLY 514 HA3 -0.02 0.07 0.59 -0.51 4.01 4.14 2fh3A1 LYS 515 H 0.02 0.31 -0.63 -0.55 8.42 7.57 2fh3A1 LYS 515 HA -0.03 0.01 0.42 -0.75 4.32 3.97 2fh3A1 LYS 515 HB2 0.03 0.45 0.15 -0.04 1.87 2.46 2fh3A1 LYS 515 HB3 -0.04 0.07 -0.02 -0.04 1.79 1.75 2fh3A1 LYS 515 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.37 2fh3A1 LYS 515 HG3 -0.04 -0.08 0.03 -0.04 1.46 1.33 2fh3A1 LYS 515 HD2 -0.00 0.06 0.01 -0.04 1.69 1.72 2fh3A1 LYS 515 HD3 -0.01 0.04 0.02 -0.04 1.68 1.69 2fh3A1 LYS 515 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.89 2fh3A1 LYS 515 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.89 2fh3A1 PRO 516 HA -0.03 0.10 0.69 -0.51 4.44 4.69 2fh3A1 PRO 516 HB2 -0.09 -0.00 -0.24 -0.04 2.28 1.91 2fh3A1 PRO 516 HB3 -0.06 -0.07 -0.02 -0.04 2.02 1.83 2fh3A1 PRO 516 HG2 -0.12 0.01 -0.08 -0.04 2.03 1.80 2fh3A1 PRO 516 HG3 -0.08 0.00 0.06 -0.04 2.03 1.98 2fh3A1 PRO 516 HD2 -0.08 0.09 0.15 -0.04 3.68 3.81 2fh3A1 PRO 516 HD3 -0.05 0.12 0.17 -0.04 3.65 3.84 2fh3A1 MET 517 H -0.06 0.32 0.31 -0.55 8.47 8.48 2fh3A1 MET 517 HA -0.30 0.32 0.79 -0.75 4.52 4.57 2fh3A1 MET 517 HB2 -0.08 0.02 0.13 -0.04 2.15 2.18 2fh3A1 MET 517 HB3 -0.12 -0.14 0.15 -0.04 2.03 1.88 2fh3A1 MET 517 HG2 -0.30 0.00 -0.19 -0.04 2.63 2.10 2fh3A1 MET 517 HG3 -0.37 0.10 -0.02 -0.04 2.56 2.24 2fh3A1 MET 517 HE3 -0.02 -0.04 -0.07 -0.04 2.10 1.93 2fh3A1 ILE 518 H -0.30 0.68 0.37 -0.55 8.25 8.45 2fh3A1 ILE 518 HA -0.20 0.20 1.02 -0.75 4.18 4.45 2fh3A1 ILE 518 HB -0.44 0.01 0.17 -0.04 1.89 1.59 2fh3A1 ILE 518 HG12 -0.27 -0.06 -0.08 -0.04 1.49 1.04 2fh3A1 ILE 518 HG13 -0.23 0.10 -0.32 -0.04 1.21 0.71 2fh3A1 ILE 518 HG23 -0.64 -0.02 -0.16 -0.04 0.93 0.08 2fh3A1 ILE 518 HD13 -0.24 0.01 -0.08 -0.04 0.88 0.53 2fh3A1 ILE 519 H -0.08 0.68 0.31 -0.55 8.25 8.61 2fh3A1 ILE 519 HA -0.14 0.40 1.13 -0.75 4.18 4.82 2fh3A1 ILE 519 HB 0.05 -0.04 0.14 -0.04 1.89 1.99 2fh3A1 ILE 519 HG12 0.06 -0.03 -0.17 -0.04 1.49 1.31 2fh3A1 ILE 519 HG13 -0.12 0.04 -0.62 -0.04 1.21 0.47 2fh3A1 ILE 519 HG23 0.22 -0.02 -0.13 -0.04 0.93 0.96 2fh3A1 ILE 519 HD13 0.09 -0.02 -0.12 -0.04 0.88 0.79 2fh3A1 TYR 520 H -0.11 0.70 0.37 -0.55 8.29 8.70 2fh3A1 TYR 520 HA 0.10 0.06 0.65 -0.75 4.56 4.61 2fh3A1 TYR 520 HB2 -0.44 -0.10 0.02 -0.04 3.06 2.50 2fh3A1 TYR 520 HB3 -0.02 0.16 -0.01 -0.04 2.98 3.06 2fh3A1 TYR 520 HD2 -0.28 -0.06 -0.17 -0.04 7.15 6.61 2fh3A1 TYR 520 HE2 -0.14 0.03 -0.13 -0.04 6.85 6.57 2fh3A1 LYS 521 H 0.09 0.13 0.20 -0.55 8.42 8.27 2fh3A1 LYS 521 HA 0.11 0.01 0.62 -0.75 4.32 4.31 2fh3A1 LYS 521 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 2fh3A1 LYS 521 HB3 0.05 0.01 -0.03 -0.04 1.79 1.78 2fh3A1 LYS 521 HG2 0.02 -0.04 0.03 -0.04 1.46 1.42 2fh3A1 LYS 521 HG3 -0.02 0.17 -0.10 -0.04 1.46 1.46 2fh3A1 LYS 521 HD2 -0.04 -0.08 -0.21 -0.04 1.69 1.32 2fh3A1 LYS 521 HD3 -0.07 0.09 -0.16 -0.04 1.68 1.50 2fh3A1 LYS 521 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 2fh3A1 LYS 521 HE3 0.01 0.00 -0.04 -0.04 2.99 2.91 2fh3A1 GLY 522 H 0.13 0.07 0.14 -0.55 8.43 8.23 2fh3A1 GLY 522 HA2 0.09 0.03 0.26 -0.51 4.01 3.88 2fh3A1 GLY 522 HA3 0.16 0.19 0.51 -0.51 4.01 4.35 2fh3A1 GLY 523 H -0.04 0.28 0.20 -0.55 8.43 8.33 2fh3A1 GLY 523 HA2 -0.48 0.04 0.29 -0.51 4.01 3.35 2fh3A1 GLY 523 HA3 0.04 0.09 0.56 -0.51 4.01 4.18 2fh3A1 THR 524 H -0.06 0.15 0.10 -0.55 8.28 7.92 2fh3A1 THR 524 HA -0.08 0.49 0.91 -0.75 4.39 4.97 2fh3A1 THR 524 HB -0.10 0.01 -0.11 -0.04 4.32 4.07 2fh3A1 THR 524 HG23 -0.05 -0.02 -0.03 -0.04 1.22 1.08 2fh3A1 SER 525 H -0.03 0.36 0.15 -0.55 8.46 8.40 2fh3A1 SER 525 HA -0.01 0.10 0.34 -0.75 4.49 4.17 2fh3A1 SER 525 HB2 -0.01 -0.16 0.22 -0.04 3.95 3.96 2fh3A1 SER 525 HB3 -0.01 0.22 0.11 -0.04 3.93 4.20 2fh3A1 ARG 526 H -0.01 0.12 0.16 -0.55 8.46 8.18 2fh3A1 ARG 526 HA -0.01 0.15 0.53 -0.75 4.34 4.25 2fh3A1 ARG 526 HB2 -0.01 -0.07 0.18 -0.04 1.90 1.97 2fh3A1 ARG 526 HB3 -0.01 0.10 -0.00 -0.04 1.80 1.85 2fh3A1 ARG 526 HG2 -0.00 0.06 0.06 -0.04 1.67 1.74 2fh3A1 ARG 526 HG3 -0.01 -0.09 0.06 -0.04 1.67 1.60 2fh3A1 ARG 526 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.17 2fh3A1 ARG 526 HD3 -0.00 0.06 0.01 -0.04 3.22 3.24 2fh3A1 GLU 527 H -0.01 -0.02 0.01 -0.55 8.60 8.03 2fh3A1 GLU 527 HA -0.01 0.15 0.41 -0.75 4.29 4.09 2fh3A1 GLU 527 HB2 -0.01 -0.10 0.15 -0.04 2.09 2.10 2fh3A1 GLU 527 HB3 -0.01 0.09 0.01 -0.04 1.99 2.05 2fh3A1 GLU 527 HG2 -0.01 0.06 0.03 -0.04 2.34 2.38 2fh3A1 GLU 527 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 2fh3A1 GLY 528 H -0.01 -0.03 -0.06 -0.55 8.43 7.79 2fh3A1 GLY 528 HA2 -0.01 0.12 0.26 -0.51 4.01 3.87 2fh3A1 GLY 528 HA3 -0.01 0.01 0.21 -0.51 4.01 3.70 2fh3A1 GLY 529 H -0.02 0.03 -0.45 -0.55 8.43 7.45 2fh3A1 GLY 529 HA2 -0.02 0.10 0.32 -0.51 4.01 3.89 2fh3A1 GLY 529 HA3 -0.02 0.11 0.44 -0.51 4.01 4.03 2fh3A1 GLN 530 H -0.04 0.11 0.15 -0.55 8.47 8.15 2fh3A1 GLN 530 HA -0.12 0.08 0.60 -0.75 4.36 4.17 2fh3A1 GLN 530 HB2 -0.08 -0.08 0.09 -0.04 2.15 2.04 2fh3A1 GLN 530 HB3 -0.05 -0.02 0.15 -0.04 2.02 2.07 2fh3A1 GLN 530 HG2 -0.06 -0.05 -0.03 -0.04 2.40 2.21 2fh3A1 GLN 530 HG3 -0.08 0.22 -0.25 -0.04 2.39 2.24 2fh3A1 GLN 530 HE21 -0.98 -0.19 -0.03 -0.04 6.97 5.73 2fh3A1 GLN 530 HE22 -0.18 0.61 0.04 -0.04 7.69 8.12 2fh3A1 THR 531 H -0.10 0.46 0.34 -0.55 8.28 8.43 2fh3A1 THR 531 HA -0.02 0.07 0.54 -0.75 4.39 4.22 2fh3A1 THR 531 HB 0.00 0.05 0.08 -0.04 4.32 4.41 2fh3A1 THR 531 HG23 -0.01 0.03 0.03 -0.04 1.22 1.22 2fh3A1 ALA 532 H -0.00 0.07 0.15 -0.55 8.40 8.06 2fh3A1 ALA 532 HA 0.00 0.19 0.74 -0.75 4.34 4.52 2fh3A1 ALA 532 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 2fh3A1 PRO 533 HA 0.03 0.01 0.55 -0.51 4.44 4.52 2fh3A1 PRO 533 HB2 0.00 0.17 -0.05 -0.04 2.28 2.36 2fh3A1 PRO 533 HB3 -0.03 -0.01 0.06 -0.04 2.02 1.99 2fh3A1 PRO 533 HG2 -0.00 0.05 0.04 -0.04 2.03 2.08 2fh3A1 PRO 533 HG3 -0.03 0.05 0.04 -0.04 2.03 2.05 2fh3A1 PRO 533 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 2fh3A1 PRO 533 HD3 0.01 0.15 0.16 -0.04 3.65 3.94 2fh3A1 ALA 534 H 0.02 0.04 0.11 -0.55 8.40 8.02 2fh3A1 ALA 534 HA 0.01 0.05 0.46 -0.75 4.34 4.11 2fh3A1 ALA 534 HB3 0.00 -0.01 0.11 -0.04 1.41 1.48 2fh3A1 SER 535 H 0.01 0.04 0.17 -0.55 8.46 8.14 2fh3A1 SER 535 HA 0.02 0.18 0.45 -0.75 4.49 4.38 2fh3A1 SER 535 HB2 0.01 0.00 0.10 -0.04 3.95 4.03 2fh3A1 SER 535 HB3 0.01 -0.01 0.13 -0.04 3.93 4.02 2fh3A1 THR 536 H 0.01 0.02 0.06 -0.55 8.28 7.82 2fh3A1 THR 536 HA 0.03 0.45 1.02 -0.75 4.39 5.15 2fh3A1 THR 536 HB 0.00 -0.08 0.18 -0.04 4.32 4.37 2fh3A1 THR 536 HG23 -0.01 0.04 -0.11 -0.04 1.22 1.10 2fh3A1 ARG 537 H 0.06 0.54 0.19 -0.55 8.46 8.70 2fh3A1 ARG 537 HA -0.02 0.09 0.84 -0.75 4.34 4.49 2fh3A1 ARG 537 HB2 -0.10 -0.02 0.01 -0.04 1.90 1.75 2fh3A1 ARG 537 HB3 0.00 0.01 -0.17 -0.04 1.80 1.60 2fh3A1 ARG 537 HG2 0.13 0.14 -0.03 -0.04 1.67 1.87 2fh3A1 ARG 537 HG3 0.34 -0.04 -0.11 -0.04 1.67 1.82 2fh3A1 ARG 537 HD2 0.06 0.20 -0.21 -0.04 3.22 3.23 2fh3A1 ARG 537 HD3 0.11 0.07 -0.11 -0.04 3.22 3.25 2fh3A1 LEU 538 H -0.10 0.31 0.22 -0.55 8.37 8.24 2fh3A1 LEU 538 HA 0.15 0.35 1.02 -0.75 4.35 5.11 2fh3A1 LEU 538 HB2 -0.02 -0.05 -0.13 -0.04 1.64 1.40 2fh3A1 LEU 538 HB3 -0.01 0.01 -0.23 -0.04 1.64 1.37 2fh3A1 LEU 538 HG 0.29 0.02 -0.27 -0.04 1.64 1.65 2fh3A1 LEU 538 HD13 -0.01 0.02 -0.19 -0.04 0.93 0.71 2fh3A1 LEU 538 HD23 -0.11 -0.02 -0.20 -0.04 0.89 0.53 2fh3A1 PHE 539 H 0.36 0.68 0.37 -0.55 8.34 9.19 2fh3A1 PHE 539 HA 0.04 0.20 1.02 -0.75 4.62 5.13 2fh3A1 PHE 539 HB2 0.03 -0.04 0.06 -0.04 3.15 3.16 2fh3A1 PHE 539 HB3 -0.03 -0.01 -0.26 -0.04 3.06 2.71 2fh3A1 PHE 539 HD2 0.02 0.03 -0.43 -0.04 7.28 6.86 2fh3A1 PHE 539 HE2 0.06 0.03 -0.19 -0.04 7.38 7.23 2fh3A1 PHE 539 HZ 0.30 0.01 -0.10 -0.04 7.32 7.49 2fh3A1 GLN 540 H 0.01 0.83 0.30 -0.55 8.47 9.06 2fh3A1 GLN 540 HA -1.20 0.15 0.90 -0.75 4.36 3.46 2fh3A1 GLN 540 HB2 -0.07 0.01 0.07 -0.04 2.15 2.13 2fh3A1 GLN 540 HB3 -0.09 -0.04 0.23 -0.04 2.02 2.07 2fh3A1 GLN 540 HG2 -0.27 0.00 -0.29 -0.04 2.40 1.80 2fh3A1 GLN 540 HG3 -0.71 0.03 -0.01 -0.04 2.39 1.66 2fh3A1 GLN 540 HE21 0.07 0.17 -0.02 -0.04 6.97 7.14 2fh3A1 GLN 540 HE22 -0.02 0.02 -0.11 -0.04 7.69 7.55 2fh3A1 VAL 541 H -0.43 0.72 0.35 -0.55 8.24 8.33 2fh3A1 VAL 541 HA -0.09 0.27 1.07 -0.75 4.13 4.62 2fh3A1 VAL 541 HB -0.08 0.04 0.24 -0.04 2.12 2.28 2fh3A1 VAL 541 HG13 -0.06 -0.04 -0.21 -0.04 0.97 0.62 2fh3A1 VAL 541 HG23 -0.05 -0.02 -0.18 -0.04 0.95 0.66 2fh3A1 ARG 542 H -0.06 0.74 0.41 -0.55 8.46 8.99 2fh3A1 ARG 542 HA -0.03 0.14 1.08 -0.75 4.34 4.77 2fh3A1 ARG 542 HB2 -0.04 0.01 -0.09 -0.04 1.90 1.75 2fh3A1 ARG 542 HB3 -0.03 -0.04 0.09 -0.04 1.80 1.79 2fh3A1 ARG 542 HG2 0.00 -0.07 -0.42 -0.04 1.67 1.14 2fh3A1 ARG 542 HG3 0.02 0.13 -0.02 -0.04 1.67 1.75 2fh3A1 ARG 542 HD2 0.02 -0.13 -0.08 -0.04 3.22 2.98 2fh3A1 ARG 542 HD3 0.05 -0.01 -0.10 -0.04 3.22 3.11 2fh3A1 ALA 543 H -0.01 0.22 0.23 -0.55 8.40 8.30 2fh3A1 ALA 543 HA -0.02 0.30 1.11 -0.75 4.34 4.99 2fh3A1 ALA 543 HB3 -0.02 -0.03 -0.14 -0.04 1.41 1.19 2fh3A1 ASN 544 H -0.01 0.41 0.19 -0.55 8.53 8.57 2fh3A1 ASN 544 HA 0.00 0.20 0.66 -0.75 4.76 4.87 2fh3A1 ASN 544 HB2 -0.02 -0.04 0.19 -0.04 2.88 2.97 2fh3A1 ASN 544 HB3 -0.01 0.05 0.08 -0.04 2.79 2.87 2fh3A1 ASN 544 HD21 -0.03 -0.00 -0.01 -0.04 7.03 6.95 2fh3A1 ASN 544 HD22 -0.02 0.05 0.01 -0.04 7.74 7.73 2fh3A1 SER 545 H -0.02 0.17 0.17 -0.55 8.46 8.24 2fh3A1 SER 545 HA -0.01 0.14 0.43 -0.75 4.49 4.29 2fh3A1 SER 545 HB2 -0.03 -0.06 0.11 -0.04 3.95 3.92 2fh3A1 SER 545 HB3 -0.03 0.07 0.08 -0.04 3.93 4.01 2fh3A1 ALA 546 H -0.02 -0.01 -0.27 -0.55 8.40 7.55 2fh3A1 ALA 546 HA -0.02 0.20 0.38 -0.75 4.34 4.14 2fh3A1 ALA 546 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.40 2fh3A1 GLY 547 H -0.02 0.44 -0.45 -0.55 8.43 7.86 2fh3A1 GLY 547 HA2 -0.02 0.00 0.21 -0.51 4.01 3.69 2fh3A1 GLY 547 HA3 -0.02 0.16 0.52 -0.51 4.01 4.15 2fh3A1 ALA 548 H -0.03 -0.05 -0.35 -0.55 8.40 7.43 2fh3A1 ALA 548 HA -0.03 0.18 0.54 -0.75 4.34 4.27 2fh3A1 ALA 548 HB3 -0.03 -0.02 0.01 -0.04 1.41 1.33 2fh3A1 THR 549 H -0.03 0.27 0.18 -0.55 8.28 8.16 2fh3A1 THR 549 HA -0.03 0.16 0.92 -0.75 4.39 4.68 2fh3A1 THR 549 HB -0.04 0.03 0.05 -0.04 4.32 4.31 2fh3A1 THR 549 HG23 -0.04 -0.02 -0.29 -0.04 1.22 0.82 2fh3A1 ARG 550 H -0.03 0.80 0.33 -0.55 8.46 9.00 2fh3A1 ARG 550 HA -0.06 0.31 1.07 -0.75 4.34 4.91 2fh3A1 ARG 550 HB2 -0.02 -0.02 0.18 -0.04 1.90 2.01 2fh3A1 ARG 550 HB3 -0.02 -0.02 0.01 -0.04 1.80 1.74 2fh3A1 ARG 550 HG2 -0.02 0.03 -0.05 -0.04 1.67 1.58 2fh3A1 ARG 550 HG3 -0.02 -0.05 -0.39 -0.04 1.67 1.17 2fh3A1 ARG 550 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 2fh3A1 ARG 550 HD3 0.02 -0.05 -0.00 -0.04 3.22 3.15 2fh3A1 ALA 551 H -0.07 0.80 0.25 -0.55 8.40 8.83 2fh3A1 ALA 551 HA -0.02 0.23 0.88 -0.75 4.34 4.67 2fh3A1 ALA 551 HB3 -0.10 -0.00 -0.05 -0.04 1.41 1.22 2fh3A1 VAL 552 H 0.02 0.69 0.24 -0.55 8.24 8.64 2fh3A1 VAL 552 HA 0.07 0.17 0.98 -0.75 4.13 4.60 2fh3A1 VAL 552 HB 0.02 -0.05 0.08 -0.04 2.12 2.12 2fh3A1 VAL 552 HG13 0.03 0.06 -0.05 -0.04 0.97 0.96 2fh3A1 VAL 552 HG23 0.02 -0.00 -0.12 -0.04 0.95 0.81 2fh3A1 GLU 553 H 0.03 0.68 0.40 -0.55 8.60 9.16 2fh3A1 GLU 553 HA -0.77 0.18 0.79 -0.75 4.29 3.73 2fh3A1 GLU 553 HB2 -0.52 0.07 0.21 -0.04 2.09 1.81 2fh3A1 GLU 553 HB3 -0.14 -0.27 0.29 -0.04 1.99 1.83 2fh3A1 GLU 553 HG2 -0.31 0.05 0.02 -0.04 2.34 2.06 2fh3A1 GLU 553 HG3 -1.09 0.17 0.10 -0.04 2.34 1.48 2fh3A1 VAL 554 H -0.23 0.79 0.43 -0.55 8.24 8.68 2fh3A1 VAL 554 HA -0.04 0.10 0.68 -0.75 4.13 4.12 2fh3A1 VAL 554 HB 0.04 -0.11 0.19 -0.04 2.12 2.20 2fh3A1 VAL 554 HG13 0.04 0.01 -0.19 -0.04 0.97 0.79 2fh3A1 VAL 554 HG23 0.10 0.03 -0.20 -0.04 0.95 0.85 2fh3A1 LEU 555 H 0.00 0.11 0.17 -0.55 8.37 8.10 2fh3A1 LEU 555 HA -0.03 0.17 0.55 -0.75 4.35 4.28 2fh3A1 LEU 555 HB2 0.01 -0.05 0.19 -0.04 1.64 1.75 2fh3A1 LEU 555 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.54 2fh3A1 LEU 555 HG -0.01 0.10 0.06 -0.04 1.64 1.75 2fh3A1 LEU 555 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 2fh3A1 LEU 555 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 2fh3A1 PRO 556 HA -0.07 0.10 0.32 -0.51 4.44 4.28 2fh3A1 PRO 556 HB2 -0.05 0.09 0.10 -0.04 2.28 2.37 2fh3A1 PRO 556 HB3 -0.04 -0.08 -0.11 -0.04 2.02 1.76 2fh3A1 PRO 556 HG2 -0.03 0.02 0.07 -0.04 2.03 2.05 2fh3A1 PRO 556 HG3 -0.03 0.34 0.07 -0.04 2.03 2.37 2fh3A1 PRO 556 HD2 -0.03 0.05 0.14 -0.04 3.68 3.80 2fh3A1 PRO 556 HD3 -0.04 0.16 0.34 -0.04 3.65 4.07 2fh3A1 LYS 557 H -0.06 0.51 0.01 -0.55 8.42 8.32 2fh3A1 LYS 557 HA -0.06 0.47 0.93 -0.75 4.32 4.90 2fh3A1 LYS 557 HB2 -0.03 -0.13 -0.02 -0.04 1.87 1.66 2fh3A1 LYS 557 HB3 -0.03 0.02 0.06 -0.04 1.79 1.80 2fh3A1 LYS 557 HG2 -0.02 0.09 -0.06 -0.04 1.46 1.43 2fh3A1 LYS 557 HG3 -0.02 -0.06 -0.35 -0.04 1.46 0.99 2fh3A1 LYS 557 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.57 2fh3A1 LYS 557 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.56 2fh3A1 LYS 557 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 2fh3A1 LYS 557 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 2fh3A1 ALA 558 H -0.05 0.47 0.12 -0.55 8.40 8.40 2fh3A1 ALA 558 HA -0.08 0.02 0.33 -0.75 4.34 3.85 2fh3A1 ALA 558 HB3 0.07 0.05 0.04 -0.04 1.41 1.53 2fh3A1 GLY 559 H -0.03 0.07 -0.35 -0.55 8.43 7.58 2fh3A1 GLY 559 HA2 0.03 0.28 0.36 -0.51 4.01 4.17 2fh3A1 GLY 559 HA3 -0.00 -0.02 0.26 -0.51 4.01 3.73 2fh3A1 ALA 560 H -0.10 0.51 -0.48 -0.55 8.40 7.78 2fh3A1 ALA 560 HA -0.00 0.01 0.38 -0.75 4.34 3.98 2fh3A1 ALA 560 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.42 2fh3A1 LEU 561 H -0.36 0.33 -0.25 -0.55 8.37 7.55 2fh3A1 LEU 561 HA -1.52 0.05 0.39 -0.75 4.35 2.52 2fh3A1 LEU 561 HB2 -1.07 0.01 -0.03 -0.04 1.64 0.51 2fh3A1 LEU 561 HB3 -1.62 -0.04 -0.06 -0.04 1.64 -0.11 2fh3A1 LEU 561 HG -0.74 0.08 -0.01 -0.04 1.64 0.93 2fh3A1 LEU 561 HD13 -1.08 -0.01 -0.08 -0.04 0.93 -0.28 2fh3A1 LEU 561 HD23 -1.45 -0.01 -0.14 -0.04 0.89 -0.74 2fh3A1 ASN 562 H -0.01 0.24 0.17 -0.55 8.53 8.39 2fh3A1 ASN 562 HA 0.20 0.37 0.51 -0.75 4.76 5.09 2fh3A1 ASN 562 HB2 -0.02 0.03 0.21 -0.04 2.88 3.06 2fh3A1 ASN 562 HB3 0.10 0.06 -0.03 -0.04 2.79 2.88 2fh3A1 ASN 562 HD21 0.09 -0.01 -0.06 -0.04 7.03 7.00 2fh3A1 ASN 562 HD22 0.26 0.02 0.01 -0.04 7.74 8.00 2fh3A1 SER 563 H 0.23 0.37 0.17 -0.55 8.46 8.68 2fh3A1 SER 563 HA 0.48 0.01 0.29 -0.75 4.49 4.51 2fh3A1 SER 563 HB2 0.11 0.07 -0.23 -0.04 3.95 3.85 2fh3A1 SER 563 HB3 0.16 -0.10 0.13 -0.04 3.93 4.09 2fh3A1 ASN 564 H 0.03 0.01 -0.44 -0.55 8.53 7.58 2fh3A1 ASN 564 HA 0.02 0.20 0.49 -0.75 4.76 4.72 2fh3A1 ASN 564 HB2 -0.26 0.02 0.12 -0.04 2.88 2.73 2fh3A1 ASN 564 HB3 -0.20 -0.07 -0.02 -0.04 2.79 2.47 2fh3A1 ASN 564 HD21 0.21 -0.03 0.05 -0.04 7.03 7.22 2fh3A1 ASN 564 HD22 0.10 0.10 0.07 -0.04 7.74 7.96 2fh3A1 ASP 565 H 0.25 0.31 -0.16 -0.55 8.40 8.25 2fh3A1 ASP 565 HA 0.04 0.17 1.00 -0.75 4.63 5.09 2fh3A1 ASP 565 HB2 0.02 -0.05 -0.04 -0.04 2.71 2.61 2fh3A1 ASP 565 HB3 -0.10 0.27 0.11 -0.04 2.70 2.94 2fh3A1 ALA 566 H -0.00 0.39 0.34 -0.55 8.40 8.59 2fh3A1 ALA 566 HA 0.24 0.15 1.14 -0.75 4.34 5.11 2fh3A1 ALA 566 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 2fh3A1 PHE 567 H 0.59 0.82 0.42 -0.55 8.34 9.62 2fh3A1 PHE 567 HA 0.16 0.30 1.24 -0.75 4.62 5.56 2fh3A1 PHE 567 HB2 0.27 -0.09 0.05 -0.04 3.15 3.34 2fh3A1 PHE 567 HB3 0.11 0.03 -0.04 -0.04 3.06 3.11 2fh3A1 PHE 567 HD2 0.22 0.03 -0.29 -0.04 7.28 7.20 2fh3A1 PHE 567 HE2 0.05 0.07 -0.07 -0.04 7.38 7.39 2fh3A1 PHE 567 HZ -0.00 0.10 0.04 -0.04 7.32 7.42 2fh3A1 VAL 568 H 0.27 0.48 0.34 -0.55 8.24 8.77 2fh3A1 VAL 568 HA 0.22 0.30 1.04 -0.75 4.13 4.94 2fh3A1 VAL 568 HB 0.15 -0.07 0.12 -0.04 2.12 2.28 2fh3A1 VAL 568 HG13 0.08 0.01 -0.21 -0.04 0.97 0.81 2fh3A1 VAL 568 HG23 0.03 0.01 -0.07 -0.04 0.95 0.88 2fh3A1 LEU 569 H 0.26 0.66 0.33 -0.55 8.37 9.08 2fh3A1 LEU 569 HA 0.17 0.25 0.95 -0.75 4.35 4.97 2fh3A1 LEU 569 HB2 0.24 -0.05 -0.06 -0.04 1.64 1.73 2fh3A1 LEU 569 HB3 0.31 -0.08 0.01 -0.04 1.64 1.85 2fh3A1 LEU 569 HG -0.14 -0.03 -0.17 -0.04 1.64 1.27 2fh3A1 LEU 569 HD13 -0.35 -0.02 -0.21 -0.04 0.93 0.31 2fh3A1 LEU 569 HD23 0.00 0.05 -0.25 -0.04 0.89 0.66 2fh3A1 LYS 570 H 0.15 0.59 0.20 -0.55 8.42 8.80 2fh3A1 LYS 570 HA 0.09 0.20 1.09 -0.75 4.32 4.95 2fh3A1 LYS 570 HB2 0.12 -0.08 -0.13 -0.04 1.87 1.74 2fh3A1 LYS 570 HB3 0.14 -0.03 0.16 -0.04 1.79 2.02 2fh3A1 LYS 570 HG2 0.04 0.10 0.00 -0.04 1.46 1.57 2fh3A1 LYS 570 HG3 0.05 -0.03 -0.07 -0.04 1.46 1.37 2fh3A1 LYS 570 HD2 0.08 -0.09 -0.09 -0.04 1.69 1.55 2fh3A1 LYS 570 HD3 0.05 0.09 -0.35 -0.04 1.68 1.43 2fh3A1 LYS 570 HE2 0.02 0.06 -0.06 -0.04 2.99 2.98 2fh3A1 LYS 570 HE3 0.02 -0.06 -0.08 -0.04 2.99 2.84 2fh3A1 THR 571 H 0.08 0.49 0.25 -0.55 8.28 8.55 2fh3A1 THR 571 HA 0.04 0.18 0.97 -0.75 4.39 4.83 2fh3A1 THR 571 HB 0.04 -0.01 0.18 -0.04 4.32 4.50 2fh3A1 THR 571 HG23 0.08 0.00 -0.03 -0.04 1.22 1.23 2fh3A1 PRO 572 HA 0.02 0.16 0.51 -0.51 4.44 4.62 2fh3A1 PRO 572 HB2 0.01 -0.05 0.08 -0.04 2.28 2.29 2fh3A1 PRO 572 HB3 0.01 0.03 0.11 -0.04 2.02 2.14 2fh3A1 PRO 572 HG2 0.02 -0.03 0.08 -0.04 2.03 2.05 2fh3A1 PRO 572 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 2fh3A1 PRO 572 HD2 0.03 -0.02 0.21 -0.04 3.68 3.85 2fh3A1 PRO 572 HD3 0.02 0.23 0.07 -0.04 3.65 3.94 2fh3A1 SER 573 H 0.02 0.04 -0.11 -0.55 8.46 7.86 2fh3A1 SER 573 HA 0.00 0.18 0.49 -0.75 4.49 4.41 2fh3A1 SER 573 HB2 0.01 0.00 0.09 -0.04 3.95 4.01 2fh3A1 SER 573 HB3 0.02 -0.03 0.04 -0.04 3.93 3.92 2fh3A1 ALA 574 H 0.01 0.22 -0.30 -0.55 8.40 7.79 2fh3A1 ALA 574 HA -0.08 0.16 0.63 -0.75 4.34 4.30 2fh3A1 ALA 574 HB3 -0.11 0.00 -0.14 -0.04 1.41 1.13 2fh3A1 ALA 575 H -0.22 0.25 0.20 -0.55 8.40 8.08 2fh3A1 ALA 575 HA 0.01 0.32 0.95 -0.75 4.34 4.87 2fh3A1 ALA 575 HB3 -0.03 0.08 -0.12 -0.04 1.41 1.30 2fh3A1 TYR 576 H 0.20 0.70 0.37 -0.55 8.29 9.00 2fh3A1 TYR 576 HA 0.07 0.15 1.02 -0.75 4.56 5.03 2fh3A1 TYR 576 HB2 0.30 -0.05 0.04 -0.04 3.06 3.30 2fh3A1 TYR 576 HB3 0.19 0.01 -0.06 -0.04 2.98 3.08 2fh3A1 TYR 576 HD2 0.07 0.06 -0.16 -0.04 7.15 7.08 2fh3A1 TYR 576 HE2 0.05 -0.01 -0.17 -0.04 6.85 6.68 2fh3A1 LEU 577 H 0.14 0.76 0.26 -0.55 8.37 8.98 2fh3A1 LEU 577 HA 0.18 0.30 1.07 -0.75 4.35 5.15 2fh3A1 LEU 577 HB2 0.05 -0.03 -0.06 -0.04 1.64 1.56 2fh3A1 LEU 577 HB3 0.03 -0.10 0.16 -0.04 1.64 1.68 2fh3A1 LEU 577 HG 0.06 0.05 -0.03 -0.04 1.64 1.68 2fh3A1 LEU 577 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.78 2fh3A1 LEU 577 HD23 0.03 0.02 -0.20 -0.04 0.89 0.70 2fh3A1 TRP 578 H 0.38 0.62 0.22 -0.55 7.97 8.64 2fh3A1 TRP 578 HA -0.18 0.23 0.72 -0.75 4.62 4.64 2fh3A1 TRP 578 HB2 -0.16 -0.03 -0.08 -0.04 3.23 2.92 2fh3A1 TRP 578 HB3 0.10 -0.04 0.10 -0.04 3.23 3.34 2fh3A1 TRP 578 HD1 -1.25 -0.02 -0.19 -0.04 7.22 5.73 2fh3A1 TRP 578 HE1 -0.37 -0.11 -0.12 -0.04 10.20 9.55 2fh3A1 TRP 578 HE3 0.22 -0.08 -0.19 -0.04 7.59 7.49 2fh3A1 TRP 578 HZ2 -0.10 -0.06 -0.09 -0.04 7.44 7.14 2fh3A1 TRP 578 HZ3 0.13 0.28 -0.08 -0.04 7.13 7.42 2fh3A1 TRP 578 HH2 -0.02 -0.07 -0.27 -0.04 7.19 6.78 2fh3A1 VAL 579 H -0.69 0.58 0.33 -0.55 8.24 7.91 2fh3A1 VAL 579 HA -0.15 0.10 0.99 -0.75 4.13 4.31 2fh3A1 VAL 579 HB -0.30 -0.07 0.18 -0.04 2.12 1.89 2fh3A1 VAL 579 HG13 -0.14 0.05 -0.15 -0.04 0.97 0.69 2fh3A1 VAL 579 HG23 -0.11 0.03 -0.15 -0.04 0.95 0.69 2fh3A1 GLY 580 H -0.19 0.48 0.22 -0.55 8.43 8.40 2fh3A1 GLY 580 HA2 -0.74 -0.13 0.57 -0.51 4.01 3.20 2fh3A1 GLY 580 HA3 -0.07 0.22 0.38 -0.51 4.01 4.03 2fh3A1 THR 581 H -0.11 0.00 0.28 -0.55 8.28 7.90 2fh3A1 THR 581 HA -0.09 0.02 0.47 -0.75 4.39 4.04 2fh3A1 THR 581 HB 0.02 0.11 0.15 -0.04 4.32 4.55 2fh3A1 THR 581 HG23 -0.00 -0.01 0.07 -0.04 1.22 1.24 2fh3A1 GLY 582 H 0.01 0.37 -0.18 -0.55 8.43 8.07 2fh3A1 GLY 582 HA2 0.02 0.04 0.32 -0.51 4.01 3.88 2fh3A1 GLY 582 HA3 0.03 0.08 0.07 -0.51 4.01 3.68 2fh3A1 ALA 583 H -0.04 0.44 -0.39 -0.55 8.40 7.87 2fh3A1 ALA 583 HA 0.01 0.21 0.38 -0.75 4.34 4.18 2fh3A1 ALA 583 HB3 -0.02 -0.02 -0.19 -0.04 1.41 1.13 2fh3A1 SER 584 H -0.00 0.03 0.25 -0.55 8.46 8.19 2fh3A1 SER 584 HA -0.01 0.30 0.84 -0.75 4.49 4.87 2fh3A1 SER 584 HB2 -0.01 -0.09 0.18 -0.04 3.95 3.99 2fh3A1 SER 584 HB3 0.00 0.26 0.13 -0.04 3.93 4.27 2fh3A1 GLU 585 H -0.02 0.25 0.17 -0.55 8.60 8.46 2fh3A1 GLU 585 HA -0.03 0.10 0.42 -0.75 4.29 4.03 2fh3A1 GLU 585 HB2 -0.02 0.01 0.14 -0.04 2.09 2.18 2fh3A1 GLU 585 HB3 -0.02 0.04 0.02 -0.04 1.99 1.98 2fh3A1 GLU 585 HG2 -0.02 0.04 0.08 -0.04 2.34 2.40 2fh3A1 GLU 585 HG3 -0.02 0.04 0.04 -0.04 2.34 2.35 2fh3A1 ALA 586 H -0.02 0.13 -0.13 -0.55 8.40 7.84 2fh3A1 ALA 586 HA -0.02 0.12 0.44 -0.75 4.34 4.13 2fh3A1 ALA 586 HB3 -0.02 0.05 0.03 -0.04 1.41 1.43 2fh3A1 GLU 587 H -0.02 0.08 -0.28 -0.55 8.60 7.84 2fh3A1 GLU 587 HA -0.03 0.04 0.31 -0.75 4.29 3.86 2fh3A1 GLU 587 HB2 -0.01 0.06 0.24 -0.04 2.09 2.33 2fh3A1 GLU 587 HB3 -0.02 0.01 0.18 -0.04 1.99 2.12 2fh3A1 GLU 587 HG2 -0.03 0.01 0.04 -0.04 2.34 2.32 2fh3A1 GLU 587 HG3 -0.01 -0.05 0.09 -0.04 2.34 2.33 2fh3A1 LYS 588 H -0.02 0.43 -0.21 -0.55 8.42 8.06 2fh3A1 LYS 588 HA -0.02 0.03 0.47 -0.75 4.32 4.05 2fh3A1 LYS 588 HB2 -0.03 0.06 0.11 -0.04 1.87 1.98 2fh3A1 LYS 588 HB3 -0.03 -0.02 -0.03 -0.04 1.79 1.67 2fh3A1 LYS 588 HG2 -0.04 -0.03 -0.08 -0.04 1.46 1.27 2fh3A1 LYS 588 HG3 -0.03 0.01 -0.12 -0.04 1.46 1.27 2fh3A1 LYS 588 HD2 -0.06 0.07 -0.21 -0.04 1.69 1.46 2fh3A1 LYS 588 HD3 -0.04 -0.05 -0.23 -0.04 1.68 1.32 2fh3A1 LYS 588 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.83 2fh3A1 LYS 588 HE3 -0.06 -0.02 -0.08 -0.04 2.99 2.79 2fh3A1 THR 589 H -0.03 0.66 -0.05 -0.55 8.28 8.31 2fh3A1 THR 589 HA -0.03 0.01 0.43 -0.75 4.39 4.04 2fh3A1 THR 589 HB -0.03 0.09 0.15 -0.04 4.32 4.49 2fh3A1 THR 589 HG23 -0.03 -0.00 -0.07 -0.04 1.22 1.08 2fh3A1 GLY 590 H -0.03 0.67 -0.14 -0.55 8.43 8.38 2fh3A1 GLY 590 HA2 -0.05 0.05 0.35 -0.51 4.01 3.85 2fh3A1 GLY 590 HA3 -0.05 0.04 0.19 -0.51 4.01 3.69 2fh3A1 ALA 591 H -0.03 0.48 -0.31 -0.55 8.40 7.99 2fh3A1 ALA 591 HA -0.05 -0.04 0.30 -0.75 4.34 3.81 2fh3A1 ALA 591 HB3 0.01 0.05 0.01 -0.04 1.41 1.43 2fh3A1 GLN 592 H -0.03 0.47 -0.27 -0.55 8.47 8.09 2fh3A1 GLN 592 HA -0.03 -0.01 0.41 -0.75 4.36 3.97 2fh3A1 GLN 592 HB2 -0.03 0.13 0.18 -0.04 2.15 2.39 2fh3A1 GLN 592 HB3 -0.03 0.00 -0.01 -0.04 2.02 1.94 2fh3A1 GLN 592 HG2 -0.03 -0.01 0.02 -0.04 2.40 2.34 2fh3A1 GLN 592 HG3 -0.02 -0.04 0.01 -0.04 2.39 2.30 2fh3A1 GLN 592 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.84 2fh3A1 GLN 592 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.60 2fh3A1 GLU 593 H -0.05 0.53 -0.11 -0.55 8.60 8.42 2fh3A1 GLU 593 HA -0.06 0.02 0.49 -0.75 4.29 3.99 2fh3A1 GLU 593 HB2 -0.07 0.12 0.15 -0.04 2.09 2.25 2fh3A1 GLU 593 HB3 -0.07 -0.00 0.04 -0.04 1.99 1.91 2fh3A1 GLU 593 HG2 -0.04 0.07 0.04 -0.04 2.34 2.37 2fh3A1 GLU 593 HG3 -0.05 0.01 -0.02 -0.04 2.34 2.25 2fh3A1 LEU 594 H -0.10 0.55 -0.13 -0.55 8.37 8.13 2fh3A1 LEU 594 HA -0.18 0.04 0.42 -0.75 4.35 3.86 2fh3A1 LEU 594 HB2 -0.18 0.09 0.06 -0.04 1.64 1.58 2fh3A1 LEU 594 HB3 -0.18 0.10 0.01 -0.04 1.64 1.53 2fh3A1 LEU 594 HG -0.41 -0.02 -0.07 -0.04 1.64 1.10 2fh3A1 LEU 594 HD13 -0.62 -0.02 -0.14 -0.04 0.93 0.11 2fh3A1 LEU 594 HD23 -0.63 -0.01 -0.08 -0.04 0.89 0.13 2fh3A1 LEU 595 H -0.08 0.49 -0.25 -0.55 8.37 7.99 2fh3A1 LEU 595 HA -0.06 -0.03 0.39 -0.75 4.35 3.89 2fh3A1 LEU 595 HB2 -0.04 0.14 0.16 -0.04 1.64 1.86 2fh3A1 LEU 595 HB3 -0.03 0.13 -0.01 -0.04 1.64 1.69 2fh3A1 LEU 595 HG -0.03 -0.02 -0.05 -0.04 1.64 1.51 2fh3A1 LEU 595 HD13 0.00 -0.02 -0.18 -0.04 0.93 0.69 2fh3A1 LEU 595 HD23 0.00 -0.02 -0.20 -0.04 0.89 0.63 2fh3A1 ARG 596 H -0.06 0.46 -0.16 -0.55 8.46 8.15 2fh3A1 ARG 596 HA -0.04 0.02 0.54 -0.75 4.34 4.10 2fh3A1 ARG 596 HB2 -0.04 -0.03 0.11 -0.04 1.90 1.90 2fh3A1 ARG 596 HB3 -0.05 0.14 0.22 -0.04 1.80 2.06 2fh3A1 ARG 596 HG2 -0.04 0.04 -0.10 -0.04 1.67 1.52 2fh3A1 ARG 596 HG3 -0.04 -0.04 0.02 -0.04 1.67 1.57 2fh3A1 ARG 596 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.12 2fh3A1 ARG 596 HD3 -0.03 -0.05 0.00 -0.04 3.22 3.10 2fh3A1 VAL 597 H -0.08 0.48 -0.15 -0.55 8.24 7.94 2fh3A1 VAL 597 HA -0.05 0.04 0.47 -0.75 4.13 3.84 2fh3A1 VAL 597 HB -0.10 0.09 0.14 -0.04 2.12 2.21 2fh3A1 VAL 597 HG13 -0.02 -0.03 -0.11 -0.04 0.97 0.77 2fh3A1 VAL 597 HG23 -0.09 0.04 0.02 -0.04 0.95 0.88 2fh3A1 LEU 598 H -0.07 0.53 -0.15 -0.55 8.37 8.13 2fh3A1 LEU 598 HA -0.02 0.02 0.46 -0.75 4.35 4.06 2fh3A1 LEU 598 HB2 -0.07 0.10 0.12 -0.04 1.64 1.75 2fh3A1 LEU 598 HB3 -0.02 -0.05 -0.06 -0.04 1.64 1.47 2fh3A1 LEU 598 HG 0.03 -0.01 -0.05 -0.04 1.64 1.56 2fh3A1 LEU 598 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.77 2fh3A1 LEU 598 HD23 -0.14 -0.02 -0.20 -0.04 0.89 0.49 2fh3A1 ARG 599 H -0.04 0.24 -0.75 -0.55 8.46 7.37 2fh3A1 ARG 599 HA -0.03 0.05 0.26 -0.75 4.34 3.87 2fh3A1 ARG 599 HB2 -0.02 0.09 -0.16 -0.04 1.90 1.77 2fh3A1 ARG 599 HB3 -0.02 -0.11 0.19 -0.04 1.80 1.82 2fh3A1 ARG 599 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.59 2fh3A1 ARG 599 HG3 -0.03 0.18 -0.09 -0.04 1.67 1.70 2fh3A1 ARG 599 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.11 2fh3A1 ARG 599 HD3 -0.02 0.00 -0.05 -0.04 3.22 3.11 2fh3A1 ALA 600 H -0.03 0.41 -0.15 -0.55 8.40 8.08 2fh3A1 ALA 600 HA -0.02 0.15 0.82 -0.75 4.34 4.54 2fh3A1 ALA 600 HB3 -0.01 0.00 -0.12 -0.04 1.41 1.23 2fh3A1 GLN 601 H -0.03 0.15 0.07 -0.55 8.47 8.11 2fh3A1 GLN 601 HA -0.03 0.20 0.77 -0.75 4.36 4.54 2fh3A1 GLN 601 HB2 -0.03 -0.02 0.05 -0.04 2.15 2.11 2fh3A1 GLN 601 HB3 -0.04 -0.03 0.05 -0.04 2.02 1.96 2fh3A1 GLN 601 HG2 -0.03 -0.05 -0.02 -0.04 2.40 2.26 2fh3A1 GLN 601 HG3 -0.03 0.08 0.02 -0.04 2.39 2.41 2fh3A1 GLN 601 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 2fh3A1 GLN 601 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.60 2fh3A1 PRO 602 HA -0.05 0.05 0.10 -0.51 4.44 4.03 2fh3A1 PRO 602 HB2 -0.01 -0.04 -0.28 -0.04 2.28 1.91 2fh3A1 PRO 602 HB3 -0.00 0.04 -0.13 -0.04 2.02 1.89 2fh3A1 PRO 602 HG2 -0.02 -0.02 -0.01 -0.04 2.03 1.93 2fh3A1 PRO 602 HG3 -0.02 0.05 -0.01 -0.04 2.03 2.01 2fh3A1 PRO 602 HD2 -0.03 0.06 0.17 -0.04 3.68 3.83 2fh3A1 PRO 602 HD3 -0.03 0.28 0.15 -0.04 3.65 4.02 2fh3A1 VAL 603 H -0.13 0.45 0.22 -0.55 8.24 8.23 2fh3A1 VAL 603 HA -0.04 0.14 0.69 -0.75 4.13 4.16 2fh3A1 VAL 603 HB -0.18 -0.03 0.26 -0.04 2.12 2.13 2fh3A1 VAL 603 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.91 2fh3A1 VAL 603 HG23 -0.17 0.02 0.08 -0.04 0.95 0.84 2fh3A1 GLN 604 H -0.02 0.18 0.02 -0.55 8.47 8.11 2fh3A1 GLN 604 HA -0.01 0.14 0.71 -0.75 4.36 4.45 2fh3A1 GLN 604 HB2 -0.03 -0.02 0.13 -0.04 2.15 2.19 2fh3A1 GLN 604 HB3 -0.05 0.01 -0.05 -0.04 2.02 1.89 2fh3A1 GLN 604 HG2 -0.02 -0.02 -0.08 -0.04 2.40 2.24 2fh3A1 GLN 604 HG3 -0.03 0.01 -0.02 -0.04 2.39 2.31 2fh3A1 GLN 604 HE21 -0.03 -0.00 -0.06 -0.04 6.97 6.83 2fh3A1 GLN 604 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.58 2fh3A1 VAL 605 H -0.07 0.81 0.36 -0.55 8.24 8.79 2fh3A1 VAL 605 HA -0.13 0.15 0.88 -0.75 4.13 4.27 2fh3A1 VAL 605 HB -0.19 -0.03 -0.06 -0.04 2.12 1.81 2fh3A1 VAL 605 HG13 -0.45 -0.01 -0.25 -0.04 0.97 0.22 2fh3A1 VAL 605 HG23 -0.05 0.02 -0.26 -0.04 0.95 0.62 2fh3A1 ALA 606 H -0.18 0.18 0.08 -0.55 8.40 7.93 2fh3A1 ALA 606 HA -0.41 0.20 0.93 -0.75 4.34 4.31 2fh3A1 ALA 606 HB3 -0.17 0.02 0.06 -0.04 1.41 1.29 2fh3A1 GLU 607 H -0.68 0.60 0.21 -0.55 8.60 8.18 2fh3A1 GLU 607 HA -0.20 -0.04 0.44 -0.75 4.29 3.73 2fh3A1 GLU 607 HB2 -0.94 0.03 0.09 -0.04 2.09 1.23 2fh3A1 GLU 607 HB3 -0.29 0.03 0.22 -0.04 1.99 1.91 2fh3A1 GLU 607 HG2 0.15 0.04 -0.21 -0.04 2.34 2.28 2fh3A1 GLU 607 HG3 0.51 -0.04 -0.01 -0.04 2.34 2.77 2fh3A1 GLY 608 H 0.26 0.08 0.14 -0.55 8.43 8.37 2fh3A1 GLY 608 HA2 0.22 -0.01 0.34 -0.51 4.01 4.04 2fh3A1 GLY 608 HA3 0.09 0.19 0.53 -0.51 4.01 4.31 2fh3A1 SER 609 H -0.01 0.41 -0.41 -0.55 8.46 7.90 2fh3A1 SER 609 HA 0.07 0.18 0.69 -0.75 4.49 4.68 2fh3A1 SER 609 HB2 0.00 -0.02 0.14 -0.04 3.95 4.03 2fh3A1 SER 609 HB3 0.01 0.04 -0.09 -0.04 3.93 3.84 2fh3A1 GLU 610 H 0.10 0.01 -0.12 -0.55 8.60 8.04 2fh3A1 GLU 610 HA -0.24 0.14 0.47 -0.75 4.29 3.90 2fh3A1 GLU 610 HB2 -0.26 -0.03 -0.00 -0.04 2.09 1.76 2fh3A1 GLU 610 HB3 -0.77 0.03 -0.02 -0.04 1.99 1.19 2fh3A1 GLU 610 HG2 -0.75 0.03 -0.08 -0.04 2.34 1.49 2fh3A1 GLU 610 HG3 -0.26 0.11 -0.10 -0.04 2.34 2.05 2fh3A1 PRO 611 HA 0.06 0.17 0.65 -0.51 4.44 4.80 2fh3A1 PRO 611 HB2 0.09 -0.15 0.03 -0.04 2.28 2.21 2fh3A1 PRO 611 HB3 0.06 0.15 0.12 -0.04 2.02 2.31 2fh3A1 PRO 611 HG2 0.00 -0.16 0.03 -0.04 2.03 1.86 2fh3A1 PRO 611 HG3 0.14 0.15 0.04 -0.04 2.03 2.33 2fh3A1 PRO 611 HD2 -0.29 0.04 0.20 -0.04 3.68 3.59 2fh3A1 PRO 611 HD3 -0.07 0.30 0.20 -0.04 3.65 4.04 2fh3A1 ASP 612 H 0.10 0.22 0.14 -0.55 8.40 8.31 2fh3A1 ASP 612 HA 0.25 0.08 0.36 -0.75 4.63 4.57 2fh3A1 ASP 612 HB2 0.09 -0.00 0.12 -0.04 2.71 2.88 2fh3A1 ASP 612 HB3 0.11 0.04 -0.02 -0.04 2.70 2.79 2fh3A1 GLY 613 H 0.10 0.12 -0.20 -0.55 8.43 7.89 2fh3A1 GLY 613 HA2 0.08 0.08 0.29 -0.51 4.01 3.95 2fh3A1 GLY 613 HA3 0.16 0.10 0.21 -0.51 4.01 3.97 2fh3A1 PHE 614 H -0.08 0.21 -0.46 -0.55 8.34 7.46 2fh3A1 PHE 614 HA -0.89 0.09 0.32 -0.75 4.62 3.38 2fh3A1 PHE 614 HB2 -0.96 -0.00 -0.00 -0.04 3.15 2.15 2fh3A1 PHE 614 HB3 -0.68 0.20 0.04 -0.04 3.06 2.58 2fh3A1 PHE 614 HD2 -1.37 -0.00 -0.17 -0.04 7.28 5.69 2fh3A1 PHE 614 HE2 -0.83 0.00 -0.17 -0.04 7.38 6.34 2fh3A1 PHE 614 HZ -1.00 0.01 -0.16 -0.04 7.32 6.12 2fh3A1 TRP 615 H -0.10 0.32 -0.12 -0.55 7.97 7.53 2fh3A1 TRP 615 HA -0.25 0.08 0.31 -0.75 4.62 4.01 2fh3A1 TRP 615 HB2 0.00 0.10 0.04 -0.04 3.23 3.33 2fh3A1 TRP 615 HB3 -0.04 -0.12 -0.10 -0.04 3.23 2.93 2fh3A1 TRP 615 HD1 0.07 0.01 -0.13 -0.04 7.22 7.13 2fh3A1 TRP 615 HE1 0.11 0.04 -0.09 -0.04 10.20 10.23 2fh3A1 TRP 615 HE3 -0.15 0.04 -0.08 -0.04 7.59 7.36 2fh3A1 TRP 615 HZ2 0.21 -0.04 -0.04 -0.04 7.44 7.53 2fh3A1 TRP 615 HZ3 -0.18 0.07 -0.02 -0.04 7.13 6.96 2fh3A1 TRP 615 HH2 0.07 0.01 -0.05 -0.04 7.19 7.18 2fh3A1 GLU 616 H 0.09 0.53 -0.33 -0.55 8.60 8.34 2fh3A1 GLU 616 HA 0.05 -0.02 0.37 -0.75 4.29 3.94 2fh3A1 GLU 616 HB2 0.05 0.06 0.10 -0.04 2.09 2.26 2fh3A1 GLU 616 HB3 0.04 0.00 -0.05 -0.04 1.99 1.93 2fh3A1 GLU 616 HG2 0.05 -0.01 -0.02 -0.04 2.34 2.32 2fh3A1 GLU 616 HG3 0.10 -0.03 -0.03 -0.04 2.34 2.34 2fh3A1 ALA 617 H -0.09 0.50 -0.21 -0.55 8.40 8.05 2fh3A1 ALA 617 HA -0.02 0.02 0.42 -0.75 4.34 4.01 2fh3A1 ALA 617 HB3 -0.06 0.02 0.04 -0.04 1.41 1.36 2fh3A1 LEU 618 H -0.17 0.24 -0.56 -0.55 8.37 7.33 2fh3A1 LEU 618 HA -0.13 0.30 0.71 -0.75 4.35 4.48 2fh3A1 LEU 618 HB2 -0.15 0.05 -0.04 -0.04 1.64 1.45 2fh3A1 LEU 618 HB3 -0.14 -0.23 -0.04 -0.04 1.64 1.18 2fh3A1 LEU 618 HG -0.57 0.03 -0.25 -0.04 1.64 0.81 2fh3A1 LEU 618 HD13 -0.87 -0.03 -0.22 -0.04 0.93 -0.24 2fh3A1 LEU 618 HD23 -0.25 0.02 -0.40 -0.04 0.89 0.22 2fh3A1 GLY 619 H -0.03 0.37 -0.41 -0.55 8.43 7.81 2fh3A1 GLY 619 HA2 -0.01 0.00 0.30 -0.51 4.01 3.80 2fh3A1 GLY 619 HA3 -0.02 0.04 0.55 -0.51 4.01 4.07 2fh3A1 GLY 620 H 0.03 0.45 -0.08 -0.55 8.43 8.28 2fh3A1 GLY 620 HA2 0.02 -0.13 0.22 -0.51 4.01 3.61 2fh3A1 GLY 620 HA3 -0.02 0.18 0.71 -0.51 4.01 4.37 2fh3A1 LYS 621 H -0.09 0.04 0.05 -0.55 8.42 7.86 2fh3A1 LYS 621 HA -0.51 0.03 0.48 -0.75 4.32 3.56 2fh3A1 LYS 621 HB2 -0.88 -0.05 0.08 -0.04 1.87 0.99 2fh3A1 LYS 621 HB3 -0.45 0.00 0.05 -0.04 1.79 1.35 2fh3A1 LYS 621 HG2 -0.76 0.02 -0.18 -0.04 1.46 0.51 2fh3A1 LYS 621 HG3 -2.47 0.00 0.04 -0.04 1.46 -1.02 2fh3A1 LYS 621 HD2 -1.31 -0.02 -0.04 -0.04 1.69 0.28 2fh3A1 LYS 621 HD3 -0.50 -0.00 -0.05 -0.04 1.68 1.09 2fh3A1 LYS 621 HE2 -0.34 -0.00 -0.09 -0.04 2.99 2.52 2fh3A1 LYS 621 HE3 -0.48 0.00 -0.06 -0.04 2.99 2.42 2fh3A1 ALA 622 H -0.47 0.26 0.17 -0.55 8.40 7.81 2fh3A1 ALA 622 HA -0.17 0.06 0.36 -0.75 4.34 3.83 2fh3A1 ALA 622 HB3 -0.07 0.02 -0.03 -0.04 1.41 1.29 2fh3A1 ALA 623 H -0.09 0.10 0.10 -0.55 8.40 7.97 2fh3A1 ALA 623 HA -0.15 0.05 0.53 -0.75 4.34 4.03 2fh3A1 ALA 623 HB3 -0.08 0.01 0.09 -0.04 1.41 1.39 2fh3A1 TYR 624 H -0.40 0.15 0.16 -0.55 8.29 7.65 2fh3A1 TYR 624 HA -0.06 0.20 0.68 -0.75 4.56 4.63 2fh3A1 TYR 624 HB2 -0.12 0.16 0.07 -0.04 3.06 3.12 2fh3A1 TYR 624 HB3 -0.08 0.22 -0.20 -0.04 2.98 2.88 2fh3A1 TYR 624 HD2 0.01 0.19 -0.37 -0.04 7.15 6.94 2fh3A1 TYR 624 HE2 0.31 -0.05 -0.14 -0.04 6.85 6.93 2fh3A1 ARG 625 H 0.14 0.60 0.17 -0.55 8.46 8.82 2fh3A1 ARG 625 HA -0.02 -0.08 0.36 -0.75 4.34 3.84 2fh3A1 ARG 625 HB2 0.03 0.28 0.34 -0.04 1.90 2.51 2fh3A1 ARG 625 HB3 -0.06 -0.12 0.15 -0.04 1.80 1.72 2fh3A1 ARG 625 HG2 -0.09 -0.06 0.12 -0.04 1.67 1.60 2fh3A1 ARG 625 HG3 -0.03 0.00 0.10 -0.04 1.67 1.70 2fh3A1 ARG 625 HD2 0.01 0.22 -0.12 -0.04 3.22 3.29 2fh3A1 ARG 625 HD3 -0.04 -0.09 -0.30 -0.04 3.22 2.75 2fh3A1 THR 626 H -0.05 0.28 0.29 -0.55 8.28 8.25 2fh3A1 THR 626 HA 0.01 0.05 0.77 -0.75 4.39 4.47 2fh3A1 THR 626 HB -0.10 0.01 -0.25 -0.04 4.32 3.93 2fh3A1 THR 626 HG23 -0.16 0.04 -0.06 -0.04 1.22 0.99 2fh3A1 SER 627 H 0.03 0.29 0.19 -0.55 8.46 8.42 2fh3A1 SER 627 HA 0.08 0.18 0.35 -0.75 4.49 4.34 2fh3A1 SER 627 HB2 0.19 0.07 0.20 -0.04 3.95 4.37 2fh3A1 SER 627 HB3 0.16 0.15 0.06 -0.04 3.93 4.25 2fh3A1 PRO 628 HA 0.08 0.11 0.58 -0.51 4.44 4.70 2fh3A1 PRO 628 HB2 0.12 0.05 0.10 -0.04 2.28 2.51 2fh3A1 PRO 628 HB3 0.08 0.08 0.10 -0.04 2.02 2.25 2fh3A1 PRO 628 HG2 0.08 0.11 0.11 -0.04 2.03 2.28 2fh3A1 PRO 628 HG3 0.06 0.06 0.09 -0.04 2.03 2.21 2fh3A1 PRO 628 HD2 0.12 0.13 0.24 -0.04 3.68 4.13 2fh3A1 PRO 628 HD3 0.08 0.14 0.16 -0.04 3.65 3.99 2fh3A1 ARG 629 H 0.21 0.13 -0.10 -0.55 8.46 8.15 2fh3A1 ARG 629 HA 0.23 0.14 0.38 -0.75 4.34 4.34 2fh3A1 ARG 629 HB2 0.28 0.01 0.12 -0.04 1.90 2.27 2fh3A1 ARG 629 HB3 0.54 -0.06 0.05 -0.04 1.80 2.29 2fh3A1 ARG 629 HG2 0.32 0.04 0.03 -0.04 1.67 2.02 2fh3A1 ARG 629 HG3 0.56 0.01 -0.08 -0.04 1.67 2.12 2fh3A1 ARG 629 HD2 0.22 -0.09 0.07 -0.04 3.22 3.38 2fh3A1 ARG 629 HD3 0.22 0.08 0.13 -0.04 3.22 3.60 2fh3A1 LEU 630 H 0.17 -0.04 -0.26 -0.55 8.37 7.70 2fh3A1 LEU 630 HA -0.31 0.17 0.40 -0.75 4.35 3.85 2fh3A1 LEU 630 HB2 -0.06 -0.22 0.08 -0.04 1.64 1.40 2fh3A1 LEU 630 HB3 -0.18 -0.09 -0.05 -0.04 1.64 1.29 2fh3A1 LEU 630 HG -0.63 0.03 -0.11 -0.04 1.64 0.89 2fh3A1 LEU 630 HD13 -0.24 0.03 -0.37 -0.04 0.93 0.31 2fh3A1 LEU 630 HD23 -1.42 -0.00 -0.20 -0.04 0.89 -0.78 2fh3A1 LYS 631 H 0.08 0.31 -0.42 -0.55 8.42 7.84 2fh3A1 LYS 631 HA 0.06 -0.05 0.35 -0.75 4.32 3.93 2fh3A1 LYS 631 HB2 0.07 0.17 0.16 -0.04 1.87 2.23 2fh3A1 LYS 631 HB3 0.06 -0.03 0.01 -0.04 1.79 1.78 2fh3A1 LYS 631 HG2 0.09 -0.10 0.03 -0.04 1.46 1.43 2fh3A1 LYS 631 HG3 0.07 0.03 0.03 -0.04 1.46 1.55 2fh3A1 LYS 631 HD2 0.06 0.04 -0.00 -0.04 1.69 1.74 2fh3A1 LYS 631 HD3 0.08 -0.05 -0.02 -0.04 1.68 1.65 2fh3A1 LYS 631 HE2 0.06 0.03 -0.12 -0.04 2.99 2.92 2fh3A1 LYS 631 HE3 0.05 0.01 -0.06 -0.04 2.99 2.95 2fh3A1 ASP 632 H 0.12 0.21 -0.41 -0.55 8.40 7.77 2fh3A1 ASP 632 HA 0.07 -0.08 0.26 -0.75 4.63 4.13 2fh3A1 ASP 632 HB2 0.15 0.06 0.20 -0.04 2.71 3.08 2fh3A1 ASP 632 HB3 0.13 0.00 0.05 -0.04 2.70 2.84 2fh3A1 LYS 633 H 0.04 0.04 0.21 -0.55 8.42 8.15 2fh3A1 LYS 633 HA 0.03 0.28 0.59 -0.75 4.32 4.47 2fh3A1 LYS 633 HB2 0.01 0.10 0.19 -0.04 1.87 2.13 2fh3A1 LYS 633 HB3 0.01 -0.12 0.10 -0.04 1.79 1.74 2fh3A1 LYS 633 HG2 0.01 -0.07 -0.00 -0.04 1.46 1.35 2fh3A1 LYS 633 HG3 -0.00 0.23 0.06 -0.04 1.46 1.70 2fh3A1 LYS 633 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.69 2fh3A1 LYS 633 HD3 -0.00 -0.10 -0.00 -0.04 1.68 1.54 2fh3A1 LYS 633 HE2 -0.03 0.14 0.03 -0.04 2.99 3.09 2fh3A1 LYS 633 HE3 -0.02 -0.10 0.01 -0.04 2.99 2.84 2fh3A1 LYS 634 H 0.04 -0.00 -0.01 -0.55 8.42 7.90 2fh3A1 LYS 634 HA 0.01 0.07 0.26 -0.75 4.32 3.90 2fh3A1 LYS 634 HB2 0.02 -0.06 0.11 -0.04 1.87 1.91 2fh3A1 LYS 634 HB3 0.03 0.05 -0.00 -0.04 1.79 1.83 2fh3A1 LYS 634 HG2 0.00 0.03 0.08 -0.04 1.46 1.52 2fh3A1 LYS 634 HG3 0.01 -0.03 0.04 -0.04 1.46 1.43 2fh3A1 LYS 634 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2fh3A1 LYS 634 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 2fh3A1 LYS 634 HE2 0.01 0.07 -0.24 -0.04 2.99 2.79 2fh3A1 LYS 634 HE3 -0.02 -0.02 -0.11 -0.04 2.99 2.81 2fh3A1 MET 635 H 0.06 0.08 -0.46 -0.55 8.47 7.60 2fh3A1 MET 635 HA 0.08 0.07 0.08 -0.75 4.52 4.01 2fh3A1 MET 635 HB2 0.01 0.26 0.25 -0.04 2.15 2.62 2fh3A1 MET 635 HB3 0.02 -0.03 0.11 -0.04 2.03 2.09 2fh3A1 MET 635 HG2 0.09 -0.05 -0.01 -0.04 2.63 2.62 2fh3A1 MET 635 HG3 0.07 0.16 -0.18 -0.04 2.56 2.57 2fh3A1 MET 635 HE3 -0.00 -0.02 0.06 -0.04 2.10 2.10 2fh3A1 HIS 638 HA -0.24 -0.03 0.18 -0.75 4.63 3.79 2fh3A1 HIS 638 HB2 -0.35 0.04 0.76 -0.04 3.26 3.68 2fh3A1 HIS 638 HB3 -0.39 -0.05 0.16 -0.04 3.20 2.88 2fh3A1 HIS 638 HD2 -0.49 0.02 0.03 -0.04 6.97 6.48 2fh3A1 HIS 638 HE1 -0.64 -0.01 -0.00 -0.04 7.75 7.05 2fh3A1 PRO 639 HA -0.09 0.06 0.47 -0.51 4.44 4.38 2fh3A1 PRO 639 HB2 -0.08 0.03 -0.01 -0.04 2.28 2.19 2fh3A1 PRO 639 HB3 -0.04 -0.03 0.12 -0.04 2.02 2.03 2fh3A1 PRO 639 HG2 -0.06 -0.05 0.11 -0.04 2.03 1.99 2fh3A1 PRO 639 HG3 -0.04 -0.01 0.12 -0.04 2.03 2.06 2fh3A1 PRO 639 HD2 -0.09 0.05 0.21 -0.04 3.68 3.81 2fh3A1 PRO 639 HD3 -0.07 0.15 0.20 -0.04 3.65 3.89 2fh3A1 PRO 640 HA -0.24 0.26 0.34 -0.51 4.44 4.30 2fh3A1 PRO 640 HB2 -0.57 -0.06 -0.08 -0.04 2.28 1.53 2fh3A1 PRO 640 HB3 -0.75 -0.04 -0.06 -0.04 2.02 1.13 2fh3A1 PRO 640 HG2 -2.28 -0.02 0.04 -0.04 2.03 -0.28 2fh3A1 PRO 640 HG3 -1.28 0.06 0.07 -0.04 2.03 0.85 2fh3A1 PRO 640 HD2 -0.27 0.04 0.15 -0.04 3.68 3.56 2fh3A1 PRO 640 HD3 -0.30 0.15 0.22 -0.04 3.65 3.68 2fh3A1 ARG 641 H -0.12 0.27 0.19 -0.55 8.46 8.25 2fh3A1 ARG 641 HA -0.24 0.18 0.97 -0.75 4.34 4.50 2fh3A1 ARG 641 HB2 0.06 -0.05 0.14 -0.04 1.90 2.01 2fh3A1 ARG 641 HB3 -0.39 -0.03 -0.02 -0.04 1.80 1.32 2fh3A1 ARG 641 HG2 -0.13 -0.01 -0.07 -0.04 1.67 1.41 2fh3A1 ARG 641 HG3 -0.08 0.28 -0.38 -0.04 1.67 1.44 2fh3A1 ARG 641 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.16 2fh3A1 ARG 641 HD3 0.07 -0.01 -0.04 -0.04 3.22 3.20 2fh3A1 LEU 642 H -0.31 0.30 0.23 -0.55 8.37 8.04 2fh3A1 LEU 642 HA 0.01 0.36 1.11 -0.75 4.35 5.08 2fh3A1 LEU 642 HB2 -0.14 -0.05 -0.02 -0.04 1.64 1.39 2fh3A1 LEU 642 HB3 -0.12 0.06 0.12 -0.04 1.64 1.67 2fh3A1 LEU 642 HG 0.09 0.06 -0.15 -0.04 1.64 1.59 2fh3A1 LEU 642 HD13 0.18 0.02 -0.17 -0.04 0.93 0.92 2fh3A1 LEU 642 HD23 0.07 -0.02 -0.17 -0.04 0.89 0.73 2fh3A1 PHE 643 H 0.29 0.56 0.41 -0.55 8.34 9.04 2fh3A1 PHE 643 HA 0.07 0.22 1.01 -0.75 4.62 5.16 2fh3A1 PHE 643 HB2 0.17 -0.12 0.08 -0.04 3.15 3.24 2fh3A1 PHE 643 HB3 0.13 0.02 -0.17 -0.04 3.06 2.99 2fh3A1 PHE 643 HD2 0.11 0.04 -0.25 -0.04 7.28 7.14 2fh3A1 PHE 643 HE2 -0.02 0.01 -0.09 -0.04 7.38 7.24 2fh3A1 PHE 643 HZ -0.14 0.04 -0.08 -0.04 7.32 7.11 2fh3A1 ALA 644 H 0.16 0.80 0.36 -0.55 8.40 9.16 2fh3A1 ALA 644 HA 0.17 0.14 1.07 -0.75 4.34 4.96 2fh3A1 ALA 644 HB3 0.08 -0.00 0.11 -0.04 1.41 1.57 2fh3A1 CYS 645 H 0.15 0.77 0.43 -0.55 8.50 9.30 2fh3A1 CYS 645 HA -0.21 0.41 1.16 -0.75 4.58 5.18 2fh3A1 CYS 645 HB2 0.23 -0.09 0.17 -0.04 2.97 3.24 2fh3A1 CYS 645 HB3 0.08 -0.02 0.04 -0.04 2.97 3.03 2fh3A1 SER 646 H -0.37 0.58 0.43 -0.55 8.46 8.56 2fh3A1 SER 646 HA 0.06 0.10 1.00 -0.75 4.49 4.90 2fh3A1 SER 646 HB2 0.01 0.08 -0.20 -0.04 3.95 3.80 2fh3A1 SER 646 HB3 -0.03 0.05 0.05 -0.04 3.93 3.95 2fh3A1 ASN 647 H 0.08 0.19 0.15 -0.55 8.53 8.41 2fh3A1 ASN 647 HA 0.06 0.38 0.24 -0.75 4.76 4.69 2fh3A1 ASN 647 HB2 0.12 0.01 -0.08 -0.04 2.88 2.89 2fh3A1 ASN 647 HB3 0.26 0.02 -0.13 -0.04 2.79 2.90 2fh3A1 ASN 647 HD21 0.06 -0.05 -0.05 -0.04 7.03 6.95 2fh3A1 ASN 647 HD22 0.09 0.03 -0.10 -0.04 7.74 7.73 2fh3A1 LYS 648 H 0.03 0.11 0.07 -0.55 8.42 8.07 2fh3A1 LYS 648 HA 0.03 0.15 0.49 -0.75 4.32 4.24 2fh3A1 LYS 648 HB2 0.03 0.08 0.08 -0.04 1.87 2.02 2fh3A1 LYS 648 HB3 0.04 0.00 0.13 -0.04 1.79 1.92 2fh3A1 LYS 648 HG2 0.03 -0.03 0.06 -0.04 1.46 1.48 2fh3A1 LYS 648 HG3 0.02 -0.05 0.02 -0.04 1.46 1.40 2fh3A1 LYS 648 HD2 0.02 0.03 -0.05 -0.04 1.69 1.65 2fh3A1 LYS 648 HD3 0.02 0.04 -0.06 -0.04 1.68 1.64 2fh3A1 LYS 648 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.97 2fh3A1 LYS 648 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 2fh3A1 ILE 649 H 0.02 0.05 -0.12 -0.55 8.25 7.65 2fh3A1 ILE 649 HA 0.02 0.14 0.42 -0.75 4.18 4.01 2fh3A1 ILE 649 HB 0.01 0.06 0.08 -0.04 1.89 2.00 2fh3A1 ILE 649 HG12 0.00 -0.05 -0.02 -0.04 1.49 1.39 2fh3A1 ILE 649 HG13 0.02 -0.09 -0.23 -0.04 1.21 0.86 2fh3A1 ILE 649 HG23 0.01 -0.01 0.00 -0.04 0.93 0.89 2fh3A1 ILE 649 HD13 0.00 0.02 -0.07 -0.04 0.88 0.80 2fh3A1 GLY 650 H 0.03 0.12 -0.64 -0.55 8.43 7.40 2fh3A1 GLY 650 HA2 0.03 0.04 0.24 -0.51 4.01 3.81 2fh3A1 GLY 650 HA3 0.02 0.20 0.81 -0.51 4.01 4.54 2fh3A1 ARG 651 H 0.04 0.13 -0.07 -0.55 8.46 8.00 2fh3A1 ARG 651 HA 0.07 0.09 0.47 -0.75 4.34 4.22 2fh3A1 ARG 651 HB2 0.06 0.02 0.06 -0.04 1.90 2.00 2fh3A1 ARG 651 HB3 0.04 0.13 -0.05 -0.04 1.80 1.87 2fh3A1 ARG 651 HG2 0.03 -0.04 -0.24 -0.04 1.67 1.38 2fh3A1 ARG 651 HG3 0.03 -0.00 -0.25 -0.04 1.67 1.41 2fh3A1 ARG 651 HD2 0.03 0.03 -0.07 -0.04 3.22 3.17 2fh3A1 ARG 651 HD3 0.02 0.01 -0.10 -0.04 3.22 3.12 2fh3A1 PHE 652 H 0.20 0.12 0.13 -0.55 8.34 8.24 2fh3A1 PHE 652 HA 0.02 0.32 0.69 -0.75 4.62 4.90 2fh3A1 PHE 652 HB2 0.00 -0.07 0.06 -0.04 3.15 3.11 2fh3A1 PHE 652 HB3 -0.00 0.01 0.12 -0.04 3.06 3.15 2fh3A1 PHE 652 HD2 0.00 -0.06 -0.21 -0.04 7.28 6.97 2fh3A1 PHE 652 HE2 -0.01 0.03 -0.15 -0.04 7.38 7.22 2fh3A1 PHE 652 HZ 0.01 -0.00 -0.14 -0.04 7.32 7.15 2fh3A1 VAL 653 H -0.53 0.54 0.50 -0.55 8.24 8.20 2fh3A1 VAL 653 HA -0.18 0.18 0.83 -0.75 4.13 4.20 2fh3A1 VAL 653 HB -0.07 0.01 0.03 -0.04 2.12 2.04 2fh3A1 VAL 653 HG13 -0.02 0.02 -0.21 -0.04 0.97 0.72 2fh3A1 VAL 653 HG23 -0.08 0.00 0.02 -0.04 0.95 0.84 2fh3A1 ILE 654 H -0.09 0.23 0.14 -0.55 8.25 7.98 2fh3A1 ILE 654 HA -0.07 0.41 1.15 -0.75 4.18 4.91 2fh3A1 ILE 654 HB -0.02 -0.00 0.09 -0.04 1.89 1.92 2fh3A1 ILE 654 HG12 -0.13 0.04 -0.09 -0.04 1.49 1.26 2fh3A1 ILE 654 HG13 -0.30 -0.10 -0.42 -0.04 1.21 0.35 2fh3A1 ILE 654 HG23 0.11 -0.01 -0.24 -0.04 0.93 0.75 2fh3A1 ILE 654 HD13 0.11 0.00 -0.11 -0.04 0.88 0.84 2fh3A1 GLU 655 H 0.09 0.56 0.30 -0.55 8.60 9.00 2fh3A1 GLU 655 HA 0.16 0.17 1.02 -0.75 4.29 4.88 2fh3A1 GLU 655 HB2 0.05 -0.02 0.10 -0.04 2.09 2.18 2fh3A1 GLU 655 HB3 0.06 0.08 0.09 -0.04 1.99 2.18 2fh3A1 GLU 655 HG2 0.02 -0.07 -0.18 -0.04 2.34 2.07 2fh3A1 GLU 655 HG3 0.03 0.01 -0.03 -0.04 2.34 2.31 2fh3A1 GLU 656 H 0.14 0.12 0.19 -0.55 8.60 8.50 2fh3A1 GLU 656 HA -0.25 0.15 0.68 -0.75 4.29 4.12 2fh3A1 GLU 656 HB2 -0.06 -0.01 0.07 -0.04 2.09 2.04 2fh3A1 GLU 656 HB3 -0.02 -0.04 0.11 -0.04 1.99 1.99 2fh3A1 GLU 656 HG2 -0.18 -0.05 -0.28 -0.04 2.34 1.79 2fh3A1 GLU 656 HG3 -0.49 0.14 0.08 -0.04 2.34 2.03 2fh3A1 VAL 657 H -0.24 0.88 0.41 -0.55 8.24 8.74 2fh3A1 VAL 657 HA -0.05 0.17 0.95 -0.75 4.13 4.45 2fh3A1 VAL 657 HB -0.08 -0.08 0.11 -0.04 2.12 2.04 2fh3A1 VAL 657 HG13 -0.02 0.03 -0.05 -0.04 0.97 0.89 2fh3A1 VAL 657 HG23 0.00 0.01 -0.14 -0.04 0.95 0.78 2fh3A1 PRO 658 HA -0.09 0.13 0.57 -0.51 4.44 4.55 2fh3A1 PRO 658 HB2 -0.04 -0.02 0.06 -0.04 2.28 2.25 2fh3A1 PRO 658 HB3 -0.05 0.02 0.06 -0.04 2.02 2.02 2fh3A1 PRO 658 HG2 -0.03 0.02 -0.02 -0.04 2.03 1.96 2fh3A1 PRO 658 HG3 -0.02 0.03 0.05 -0.04 2.03 2.04 2fh3A1 PRO 658 HD2 -0.03 0.06 0.19 -0.04 3.68 3.86 2fh3A1 PRO 658 HD3 -0.04 0.27 0.15 -0.04 3.65 3.99 2fh3A1 GLY 659 H -0.05 0.05 0.16 -0.55 8.43 8.03 2fh3A1 GLY 659 HA2 -0.03 -0.03 0.36 -0.51 4.01 3.79 2fh3A1 GLY 659 HA3 -0.03 0.12 0.48 -0.51 4.01 4.07 2fh3A1 GLU 660 H -0.02 0.49 0.30 -0.55 8.60 8.82 2fh3A1 GLU 660 HA -0.03 0.06 0.45 -0.75 4.29 4.01 2fh3A1 GLU 660 HB2 -0.01 0.10 0.27 -0.04 2.09 2.41 2fh3A1 GLU 660 HB3 -0.00 -0.15 0.06 -0.04 1.99 1.86 2fh3A1 GLU 660 HG2 -0.01 0.09 0.13 -0.04 2.34 2.51 2fh3A1 GLU 660 HG3 0.00 -0.02 0.05 -0.04 2.34 2.34 2fh3A1 LEU 661 H -0.06 0.26 0.10 -0.55 8.37 8.13 2fh3A1 LEU 661 HA -0.08 0.09 0.38 -0.75 4.35 3.99 2fh3A1 LEU 661 HB2 -0.34 0.22 0.12 -0.04 1.64 1.61 2fh3A1 LEU 661 HB3 -0.74 -0.07 -0.06 -0.04 1.64 0.73 2fh3A1 LEU 661 HG -0.17 0.02 0.01 -0.04 1.64 1.45 2fh3A1 LEU 661 HD13 -0.38 0.00 -0.16 -0.04 0.93 0.35 2fh3A1 LEU 661 HD23 -0.16 0.02 -0.18 -0.04 0.89 0.53 2fh3A1 MET 662 H 0.08 0.27 0.20 -0.55 8.47 8.46 2fh3A1 MET 662 HA 0.12 0.11 0.13 -0.75 4.52 4.13 2fh3A1 MET 662 HB2 -0.00 0.10 -0.02 -0.04 2.15 2.19 2fh3A1 MET 662 HB3 -0.05 -0.01 -0.04 -0.04 2.03 1.88 2fh3A1 MET 662 HG2 0.01 -0.15 -0.19 -0.04 2.63 2.25 2fh3A1 MET 662 HG3 -0.02 0.23 -0.02 -0.04 2.56 2.71 2fh3A1 MET 662 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.01 2fh3A1 GLN 663 H -0.16 0.31 -0.01 -0.55 8.47 8.06 2fh3A1 GLN 663 HA -0.46 0.07 0.35 -0.75 4.36 3.57 2fh3A1 GLN 663 HB2 -0.79 0.04 0.06 -0.04 2.15 1.42 2fh3A1 GLN 663 HB3 -1.24 0.09 0.02 -0.04 2.02 0.84 2fh3A1 GLN 663 HG2 -1.44 0.05 -0.03 -0.04 2.40 0.95 2fh3A1 GLN 663 HG3 -2.12 -0.03 0.02 -0.04 2.39 0.21 2fh3A1 GLN 663 HE21 -1.61 0.36 0.08 -0.04 6.97 5.76 2fh3A1 GLN 663 HE22 -2.38 -0.03 -0.00 -0.04 7.69 5.24 2fh3A1 GLU 664 H -0.26 0.07 -0.24 -0.55 8.60 7.62 2fh3A1 GLU 664 HA 0.07 0.12 0.35 -0.75 4.29 4.07 2fh3A1 GLU 664 HB2 0.08 0.07 0.06 -0.04 2.09 2.26 2fh3A1 GLU 664 HB3 -0.07 -0.05 0.05 -0.04 1.99 1.88 2fh3A1 GLU 664 HG2 -0.01 0.05 -0.54 -0.04 2.34 1.80 2fh3A1 GLU 664 HG3 0.01 0.02 -0.15 -0.04 2.34 2.18 2fh3A1 ASP 665 H -0.01 0.22 -0.60 -0.55 8.40 7.47 2fh3A1 ASP 665 HA 0.03 0.08 0.32 -0.75 4.63 4.31 2fh3A1 ASP 665 HB2 0.11 0.15 0.02 -0.04 2.71 2.95 2fh3A1 ASP 665 HB3 0.05 -0.01 -0.04 -0.04 2.70 2.66 2fh3A1 LEU 666 H -0.05 0.37 -0.40 -0.55 8.37 7.75 2fh3A1 LEU 666 HA -0.14 0.04 0.55 -0.75 4.35 4.05 2fh3A1 LEU 666 HB2 -0.32 0.10 0.10 -0.04 1.64 1.48 2fh3A1 LEU 666 HB3 -1.82 -0.04 -0.12 -0.04 1.64 -0.38 2fh3A1 LEU 666 HG -0.22 0.01 -0.07 -0.04 1.64 1.32 2fh3A1 LEU 666 HD13 -0.74 -0.02 -0.08 -0.04 0.93 0.04 2fh3A1 LEU 666 HD23 -0.18 0.01 -0.15 -0.04 0.89 0.52 2fh3A1 ALA 667 H 0.11 0.19 0.05 -0.55 8.40 8.21 2fh3A1 ALA 667 HA 0.16 0.12 0.45 -0.75 4.34 4.32 2fh3A1 ALA 667 HB3 0.14 0.01 0.04 -0.04 1.41 1.57 2fh3A1 THR 668 H 0.21 0.26 0.19 -0.55 8.28 8.39 2fh3A1 THR 668 HA 0.32 0.06 0.27 -0.75 4.39 4.29 2fh3A1 THR 668 HB -0.06 -0.06 0.14 -0.04 4.32 4.30 2fh3A1 THR 668 HG23 -0.10 0.04 0.05 -0.04 1.22 1.17 2fh3A1 ASP 669 H 0.13 0.06 -0.58 -0.55 8.40 7.46 2fh3A1 ASP 669 HA 0.03 0.05 0.52 -0.75 4.63 4.48 2fh3A1 ASP 669 HB2 0.04 0.16 0.10 -0.04 2.71 2.96 2fh3A1 ASP 669 HB3 0.04 -0.01 -0.11 -0.04 2.70 2.58 2fh3A1 ASP 670 H 0.18 0.56 -0.05 -0.55 8.40 8.54 2fh3A1 ASP 670 HA 0.11 0.04 0.71 -0.75 4.63 4.74 2fh3A1 ASP 670 HB2 0.16 -0.05 0.02 -0.04 2.71 2.81 2fh3A1 ASP 670 HB3 0.14 0.36 0.26 -0.04 2.70 3.41 2fh3A1 VAL 671 H 0.18 0.47 0.36 -0.55 8.24 8.70 2fh3A1 VAL 671 HA 0.26 0.28 1.22 -0.75 4.13 5.14 2fh3A1 VAL 671 HB 0.23 0.00 0.04 -0.04 2.12 2.35 2fh3A1 VAL 671 HG13 0.19 0.04 -0.17 -0.04 0.97 0.99 2fh3A1 VAL 671 HG23 0.08 -0.06 -0.18 -0.04 0.95 0.76 2fh3A1 MET 672 H 0.48 0.70 0.40 -0.55 8.47 9.50 2fh3A1 MET 672 HA 0.30 0.31 1.20 -0.75 4.52 5.57 2fh3A1 MET 672 HB2 0.49 -0.12 0.07 -0.04 2.15 2.55 2fh3A1 MET 672 HB3 0.30 0.08 0.04 -0.04 2.03 2.41 2fh3A1 MET 672 HG2 0.51 0.01 -0.22 -0.04 2.63 2.89 2fh3A1 MET 672 HG3 0.00 -0.07 -0.05 -0.04 2.56 2.40 2fh3A1 MET 672 HE3 0.11 0.05 -0.19 -0.04 2.10 2.02 2fh3A1 LEU 673 H 0.36 0.47 0.32 -0.55 8.37 8.97 2fh3A1 LEU 673 HA 0.35 0.40 1.12 -0.75 4.35 5.47 2fh3A1 LEU 673 HB2 0.43 -0.06 0.15 -0.04 1.64 2.12 2fh3A1 LEU 673 HB3 0.32 0.03 -0.03 -0.04 1.64 1.92 2fh3A1 LEU 673 HG 0.24 -0.06 -0.13 -0.04 1.64 1.65 2fh3A1 LEU 673 HD13 0.14 0.00 -0.09 -0.04 0.93 0.94 2fh3A1 LEU 673 HD23 0.19 0.03 -0.08 -0.04 0.89 1.00 2fh3A1 LEU 674 H 0.44 0.59 0.25 -0.55 8.37 9.10 2fh3A1 LEU 674 HA 0.20 0.32 0.96 -0.75 4.35 5.08 2fh3A1 LEU 674 HB2 0.49 -0.05 -0.06 -0.04 1.64 1.99 2fh3A1 LEU 674 HB3 0.57 -0.08 0.19 -0.04 1.64 2.28 2fh3A1 LEU 674 HG -0.12 -0.04 -0.13 -0.04 1.64 1.31 2fh3A1 LEU 674 HD13 -0.12 -0.01 -0.09 -0.04 0.93 0.67 2fh3A1 LEU 674 HD23 -0.20 0.03 -0.30 -0.04 0.89 0.38 2fh3A1 ASP 675 H 0.20 0.66 0.21 -0.55 8.40 8.92 2fh3A1 ASP 675 HA 0.10 0.17 0.93 -0.75 4.63 5.07 2fh3A1 ASP 675 HB2 0.16 -0.01 0.07 -0.04 2.71 2.89 2fh3A1 ASP 675 HB3 0.19 0.03 0.26 -0.04 2.70 3.14 2fh3A1 THR 676 H 0.05 0.59 0.25 -0.55 8.28 8.61 2fh3A1 THR 676 HA -0.26 0.16 0.73 -0.75 4.39 4.27 2fh3A1 THR 676 HB -0.08 -0.02 0.15 -0.04 4.32 4.33 2fh3A1 THR 676 HG23 -0.00 0.03 -0.08 -0.04 1.22 1.12 2fh3A1 TRP 677 H 0.14 0.14 -0.69 -0.55 7.97 7.01 2fh3A1 TRP 677 HA -0.13 0.04 0.30 -0.75 4.62 4.08 2fh3A1 TRP 677 HB2 -0.17 0.13 -0.07 -0.04 3.23 3.08 2fh3A1 TRP 677 HB3 -0.08 0.03 0.26 -0.04 3.23 3.39 2fh3A1 TRP 677 HD1 -0.07 -0.03 -0.04 -0.04 7.22 7.03 2fh3A1 TRP 677 HE1 -0.09 -0.02 -0.04 -0.04 10.20 10.00 2fh3A1 TRP 677 HE3 -0.24 -0.02 0.01 -0.04 7.59 7.31 2fh3A1 TRP 677 HZ2 -0.08 -0.01 -0.01 -0.04 7.44 7.29 2fh3A1 TRP 677 HZ3 -0.13 -0.00 -0.02 -0.04 7.13 6.94 2fh3A1 TRP 677 HH2 -0.06 0.00 -0.00 -0.04 7.19 7.09 2fh3A1 ASP 678 H 0.14 0.46 0.14 -0.55 8.40 8.59 2fh3A1 ASP 678 HA -0.24 0.18 0.50 -0.75 4.63 4.31 2fh3A1 ASP 678 HB2 -0.01 -0.01 0.20 -0.04 2.71 2.85 2fh3A1 ASP 678 HB3 0.06 0.02 0.09 -0.04 2.70 2.83 2fh3A1 GLN 679 H -0.10 0.12 -1.02 -0.55 8.47 6.93 2fh3A1 GLN 679 HA -0.16 0.22 0.45 -0.75 4.36 4.11 2fh3A1 GLN 679 HB2 -0.09 0.17 -0.25 -0.04 2.15 1.94 2fh3A1 GLN 679 HB3 -0.13 -0.13 -0.16 -0.04 2.02 1.57 2fh3A1 GLN 679 HG2 -0.79 -0.05 -0.25 -0.04 2.40 1.28 2fh3A1 GLN 679 HG3 -0.27 0.13 0.06 -0.04 2.39 2.27 2fh3A1 GLN 679 HE21 0.10 -0.06 -0.06 -0.04 6.97 6.90 2fh3A1 GLN 679 HE22 -0.25 0.00 -0.08 -0.04 7.69 7.32 2fh3A1 VAL 680 H -0.17 0.64 0.21 -0.55 8.24 8.37 2fh3A1 VAL 680 HA 0.01 0.19 1.08 -0.75 4.13 4.65 2fh3A1 VAL 680 HB -0.02 0.01 0.04 -0.04 2.12 2.11 2fh3A1 VAL 680 HG13 0.13 -0.03 -0.23 -0.04 0.97 0.80 2fh3A1 VAL 680 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.74 2fh3A1 PHE 681 H 0.31 0.64 0.29 -0.55 8.34 9.03 2fh3A1 PHE 681 HA 0.18 0.32 0.91 -0.75 4.62 5.27 2fh3A1 PHE 681 HB2 0.47 -0.03 0.20 -0.04 3.15 3.75 2fh3A1 PHE 681 HB3 0.43 -0.04 -0.04 -0.04 3.06 3.36 2fh3A1 PHE 681 HD2 0.23 0.08 -0.05 -0.04 7.28 7.50 2fh3A1 PHE 681 HE2 0.25 0.00 -0.11 -0.04 7.38 7.48 2fh3A1 PHE 681 HZ 0.25 -0.02 -0.21 -0.04 7.32 7.30 2fh3A1 VAL 682 H 0.25 0.74 0.36 -0.55 8.24 9.04 2fh3A1 VAL 682 HA 0.28 0.31 1.09 -0.75 4.13 5.06 2fh3A1 VAL 682 HB 0.10 -0.06 0.11 -0.04 2.12 2.24 2fh3A1 VAL 682 HG13 0.11 -0.01 -0.16 -0.04 0.97 0.87 2fh3A1 VAL 682 HG23 0.11 0.02 -0.26 -0.04 0.95 0.78 2fh3A1 TRP 683 H 0.45 0.79 0.28 -0.55 7.97 8.94 2fh3A1 TRP 683 HA -0.06 0.26 0.70 -0.75 4.62 4.76 2fh3A1 TRP 683 HB2 0.06 -0.01 -0.05 -0.04 3.23 3.19 2fh3A1 TRP 683 HB3 0.21 -0.08 0.14 -0.04 3.23 3.47 2fh3A1 TRP 683 HD1 -0.69 -0.01 -0.21 -0.04 7.22 6.27 2fh3A1 TRP 683 HE1 0.22 -0.10 -0.15 -0.04 10.20 10.14 2fh3A1 TRP 683 HE3 0.11 -0.07 -0.24 -0.04 7.59 7.36 2fh3A1 TRP 683 HZ2 -0.65 -0.05 -0.05 -0.04 7.44 6.65 2fh3A1 TRP 683 HZ3 0.02 0.32 -0.38 -0.04 7.13 7.05 2fh3A1 TRP 683 HH2 -0.32 -0.02 -0.21 -0.04 7.19 6.60 2fh3A1 VAL 684 H -0.52 0.61 0.41 -0.55 8.24 8.18 2fh3A1 VAL 684 HA -0.12 0.08 0.84 -0.75 4.13 4.17 2fh3A1 VAL 684 HB -0.30 -0.07 0.15 -0.04 2.12 1.86 2fh3A1 VAL 684 HG13 -0.14 0.04 -0.16 -0.04 0.97 0.68 2fh3A1 VAL 684 HG23 -0.08 0.05 -0.10 -0.04 0.95 0.77 2fh3A1 GLY 685 H -0.15 0.41 0.22 -0.55 8.43 8.36 2fh3A1 GLY 685 HA2 -0.82 -0.04 0.52 -0.51 4.01 3.15 2fh3A1 GLY 685 HA3 -0.12 0.08 0.25 -0.51 4.01 3.71 2fh3A1 LYS 686 H -0.38 0.09 0.28 -0.55 8.42 7.86 2fh3A1 LYS 686 HA -0.18 0.08 0.50 -0.75 4.32 3.97 2fh3A1 LYS 686 HB2 -0.27 -0.07 0.23 -0.04 1.87 1.73 2fh3A1 LYS 686 HB3 -0.12 0.04 0.03 -0.04 1.79 1.69 2fh3A1 LYS 686 HG2 -0.07 0.02 0.06 -0.04 1.46 1.43 2fh3A1 LYS 686 HG3 -0.10 0.04 0.10 -0.04 1.46 1.45 2fh3A1 LYS 686 HD2 -0.03 0.02 0.02 -0.04 1.69 1.66 2fh3A1 LYS 686 HD3 -0.13 -0.04 0.03 -0.04 1.68 1.50 2fh3A1 LYS 686 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 2fh3A1 LYS 686 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 2fh3A1 ASP 687 H -0.09 0.50 -0.09 -0.55 8.40 8.17 2fh3A1 ASP 687 HA -0.04 0.23 0.83 -0.75 4.63 4.90 2fh3A1 ASP 687 HB2 -0.00 -0.02 0.02 -0.04 2.71 2.66 2fh3A1 ASP 687 HB3 -0.00 -0.02 0.17 -0.04 2.70 2.80 2fh3A1 SER 688 H -0.07 0.37 -0.41 -0.55 8.46 7.80 2fh3A1 SER 688 HA 0.02 0.18 0.49 -0.75 4.49 4.43 2fh3A1 SER 688 HB2 0.04 -0.12 -0.16 -0.04 3.95 3.67 2fh3A1 SER 688 HB3 -0.02 -0.02 -0.13 -0.04 3.93 3.73 2fh3A1 GLN 689 H 0.03 0.04 0.13 -0.55 8.47 8.12 2fh3A1 GLN 689 HA -0.01 0.28 0.76 -0.75 4.36 4.64 2fh3A1 GLN 689 HB2 0.03 -0.14 0.08 -0.04 2.15 2.07 2fh3A1 GLN 689 HB3 0.01 -0.02 0.11 -0.04 2.02 2.07 2fh3A1 GLN 689 HG2 0.02 0.06 -0.05 -0.04 2.40 2.38 2fh3A1 GLN 689 HG3 0.02 0.01 0.01 -0.04 2.39 2.40 2fh3A1 GLN 689 HE21 0.00 0.01 -0.02 -0.04 6.97 6.93 2fh3A1 GLN 689 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 2fh3A1 GLU 690 H -0.01 0.23 0.13 -0.55 8.60 8.40 2fh3A1 GLU 690 HA -0.03 0.12 0.25 -0.75 4.29 3.88 2fh3A1 GLU 690 HB2 -0.02 0.01 0.15 -0.04 2.09 2.19 2fh3A1 GLU 690 HB3 -0.03 0.03 -0.05 -0.04 1.99 1.90 2fh3A1 GLU 690 HG2 -0.03 0.05 0.03 -0.04 2.34 2.35 2fh3A1 GLU 690 HG3 -0.03 0.05 0.02 -0.04 2.34 2.34 2fh3A1 GLU 691 H -0.01 0.11 -0.21 -0.55 8.60 7.94 2fh3A1 GLU 691 HA -0.06 0.09 0.35 -0.75 4.29 3.92 2fh3A1 GLU 691 HB2 0.01 0.01 -0.03 -0.04 2.09 2.04 2fh3A1 GLU 691 HB3 -0.04 0.06 0.04 -0.04 1.99 2.01 2fh3A1 GLU 691 HG2 -0.01 0.09 0.01 -0.04 2.34 2.40 2fh3A1 GLU 691 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 2fh3A1 GLU 692 H 0.03 0.19 -0.30 -0.55 8.60 7.98 2fh3A1 GLU 692 HA 0.17 0.03 0.26 -0.75 4.29 4.00 2fh3A1 GLU 692 HB2 0.08 0.18 0.12 -0.04 2.09 2.44 2fh3A1 GLU 692 HB3 0.20 0.03 0.01 -0.04 1.99 2.19 2fh3A1 GLU 692 HG2 0.25 -0.04 -0.06 -0.04 2.34 2.45 2fh3A1 GLU 692 HG3 0.12 -0.04 0.02 -0.04 2.34 2.40 2fh3A1 LYS 693 H 0.00 0.31 -0.28 -0.55 8.42 7.90 2fh3A1 LYS 693 HA 0.04 0.05 0.43 -0.75 4.32 4.08 2fh3A1 LYS 693 HB2 -0.01 -0.01 -0.02 -0.04 1.87 1.79 2fh3A1 LYS 693 HB3 -0.03 0.12 0.09 -0.04 1.79 1.93 2fh3A1 LYS 693 HG2 -0.03 0.02 -0.29 -0.04 1.46 1.12 2fh3A1 LYS 693 HG3 -0.01 -0.03 -0.09 -0.04 1.46 1.30 2fh3A1 LYS 693 HD2 -0.04 0.01 -0.09 -0.04 1.69 1.53 2fh3A1 LYS 693 HD3 -0.04 0.00 -0.07 -0.04 1.68 1.52 2fh3A1 LYS 693 HE2 -0.04 -0.00 -0.07 -0.04 2.99 2.83 2fh3A1 LYS 693 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.85 2fh3A1 THR 694 H -0.07 0.50 -0.01 -0.55 8.28 8.15 2fh3A1 THR 694 HA -0.07 0.05 0.37 -0.75 4.39 3.97 2fh3A1 THR 694 HB -0.11 0.01 0.14 -0.04 4.32 4.31 2fh3A1 THR 694 HG23 -0.08 0.00 -0.07 -0.04 1.22 1.04 2fh3A1 GLU 695 H -0.28 0.60 -0.09 -0.55 8.60 8.28 2fh3A1 GLU 695 HA -0.34 0.03 0.36 -0.75 4.29 3.58 2fh3A1 GLU 695 HB2 -1.59 0.08 0.04 -0.04 2.09 0.57 2fh3A1 GLU 695 HB3 -1.56 -0.02 -0.03 -0.04 1.99 0.34 2fh3A1 GLU 695 HG2 -0.35 0.19 0.08 -0.04 2.34 2.21 2fh3A1 GLU 695 HG3 -0.56 -0.08 -0.04 -0.04 2.34 1.61 2fh3A1 ALA 696 H -0.19 0.42 -0.31 -0.55 8.40 7.77 2fh3A1 ALA 696 HA 0.16 -0.03 0.32 -0.75 4.34 4.04 2fh3A1 ALA 696 HB3 0.18 0.03 0.06 -0.04 1.41 1.64 2fh3A1 LEU 697 H -0.05 0.65 -0.17 -0.55 8.37 8.25 2fh3A1 LEU 697 HA -0.01 -0.01 0.43 -0.75 4.35 4.01 2fh3A1 LEU 697 HB2 -0.05 0.18 0.15 -0.04 1.64 1.88 2fh3A1 LEU 697 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.54 2fh3A1 LEU 697 HG -0.00 0.04 -0.01 -0.04 1.64 1.63 2fh3A1 LEU 697 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 2fh3A1 LEU 697 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 2fh3A1 THR 698 H -0.11 0.40 -0.24 -0.55 8.28 7.78 2fh3A1 THR 698 HA -0.07 0.04 0.50 -0.75 4.39 4.11 2fh3A1 THR 698 HB -0.13 0.10 0.13 -0.04 4.32 4.37 2fh3A1 THR 698 HG23 -0.07 -0.02 -0.04 -0.04 1.22 1.04 2fh3A1 SER 699 H -0.10 0.61 -0.01 -0.55 8.46 8.41 2fh3A1 SER 699 HA -0.18 0.03 0.33 -0.75 4.49 3.92 2fh3A1 SER 699 HB2 -0.03 0.07 0.09 -0.04 3.95 4.04 2fh3A1 SER 699 HB3 -0.31 -0.03 -0.03 -0.04 3.93 3.51 2fh3A1 ALA 700 H -0.06 0.65 -0.11 -0.55 8.40 8.33 2fh3A1 ALA 700 HA 0.04 0.01 0.41 -0.75 4.34 4.05 2fh3A1 ALA 700 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 2fh3A1 LYS 701 H -0.04 0.43 -0.15 -0.55 8.42 8.11 2fh3A1 LYS 701 HA -0.03 0.01 0.38 -0.75 4.32 3.93 2fh3A1 LYS 701 HB2 -0.04 0.16 0.20 -0.04 1.87 2.15 2fh3A1 LYS 701 HB3 -0.05 0.16 0.10 -0.04 1.79 1.96 2fh3A1 LYS 701 HG2 -0.04 -0.02 -0.04 -0.04 1.46 1.32 2fh3A1 LYS 701 HG3 -0.03 -0.02 0.07 -0.04 1.46 1.44 2fh3A1 LYS 701 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.58 2fh3A1 LYS 701 HD3 -0.04 0.03 0.01 -0.04 1.68 1.64 2fh3A1 LYS 701 HE2 -0.04 -0.05 -0.01 -0.04 2.99 2.84 2fh3A1 LYS 701 HE3 -0.04 0.07 -0.03 -0.04 2.99 2.95 2fh3A1 ARG 702 H -0.09 0.26 -0.67 -0.55 8.46 7.41 2fh3A1 ARG 702 HA -0.03 0.03 0.51 -0.75 4.34 4.09 2fh3A1 ARG 702 HB2 -0.10 0.18 0.11 -0.04 1.90 2.04 2fh3A1 ARG 702 HB3 -0.15 0.04 0.03 -0.04 1.80 1.68 2fh3A1 ARG 702 HG2 -0.03 -0.01 -0.03 -0.04 1.67 1.55 2fh3A1 ARG 702 HG3 -0.04 -0.02 -0.02 -0.04 1.67 1.55 2fh3A1 ARG 702 HD2 -0.06 -0.01 -0.05 -0.04 3.22 3.06 2fh3A1 ARG 702 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.06 2fh3A1 TYR 703 H -0.11 0.62 0.10 -0.55 8.29 8.36 2fh3A1 TYR 703 HA -0.03 -0.01 0.40 -0.75 4.56 4.16 2fh3A1 TYR 703 HB2 -0.07 0.13 0.23 -0.04 3.06 3.31 2fh3A1 TYR 703 HB3 -0.05 -0.03 -0.06 -0.04 2.98 2.79 2fh3A1 TYR 703 HD2 -0.10 -0.01 -0.01 -0.04 7.15 6.99 2fh3A1 TYR 703 HE2 -0.37 -0.04 -0.06 -0.04 6.85 6.33 2fh3A1 ILE 704 H 0.05 0.51 -0.24 -0.55 8.25 8.02 2fh3A1 ILE 704 HA -0.08 0.02 0.27 -0.75 4.18 3.63 2fh3A1 ILE 704 HB -0.05 0.07 0.04 -0.04 1.89 1.90 2fh3A1 ILE 704 HG12 -0.12 -0.03 -0.07 -0.04 1.49 1.23 2fh3A1 ILE 704 HG13 0.00 0.08 -0.01 -0.04 1.21 1.24 2fh3A1 ILE 704 HG23 -0.14 0.01 -0.08 -0.04 0.93 0.68 2fh3A1 ILE 704 HD13 -0.06 -0.01 -0.18 -0.04 0.88 0.59 2fh3A1 GLU 705 H -0.01 0.42 -0.16 -0.55 8.60 8.30 2fh3A1 GLU 705 HA -0.03 0.02 0.31 -0.75 4.29 3.84 2fh3A1 GLU 705 HB2 -0.02 0.14 0.20 -0.04 2.09 2.37 2fh3A1 GLU 705 HB3 -0.01 -0.07 0.06 -0.04 1.99 1.92 2fh3A1 GLU 705 HG2 -0.02 -0.07 0.06 -0.04 2.34 2.26 2fh3A1 GLU 705 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.29 2fh3A1 THR 706 H 0.02 0.39 -0.66 -0.55 8.28 7.49 2fh3A1 THR 706 HA 0.02 0.11 0.83 -0.75 4.39 4.60 2fh3A1 THR 706 HB 0.04 -0.09 0.17 -0.04 4.32 4.40 2fh3A1 THR 706 HG23 0.03 0.04 -0.04 -0.04 1.22 1.21 2fh3A1 ASP 707 H -0.00 0.35 -0.42 -0.55 8.40 7.78 2fh3A1 ASP 707 HA 0.04 -0.02 -0.03 -0.75 4.63 3.86 2fh3A1 ASP 707 HB2 0.09 0.38 0.53 -0.04 2.71 3.68 2fh3A1 ASP 707 HB3 0.09 -0.01 0.09 -0.04 2.70 2.83 2fh3A1 THR 715 HA -0.12 0.03 0.18 -0.75 4.39 3.72 2fh3A1 THR 715 HB -0.14 -0.06 0.05 -0.04 4.32 4.13 2fh3A1 THR 715 HG23 -0.18 -0.00 -0.35 -0.04 1.22 0.64 2fh3A1 PRO 716 HA -0.06 0.07 0.52 -0.51 4.44 4.46 2fh3A1 PRO 716 HB2 -0.07 -0.04 -0.05 -0.04 2.28 2.08 2fh3A1 PRO 716 HB3 -0.05 0.03 0.08 -0.04 2.02 2.04 2fh3A1 PRO 716 HG2 -0.11 -0.08 0.21 -0.04 2.03 2.01 2fh3A1 PRO 716 HG3 -0.05 0.02 0.13 -0.04 2.03 2.08 2fh3A1 PRO 716 HD2 -0.11 0.23 0.15 -0.04 3.68 3.91 2fh3A1 PRO 716 HD3 -0.07 0.13 0.18 -0.04 3.65 3.85 2fh3A1 ILE 717 H -0.05 0.18 0.17 -0.55 8.25 8.00 2fh3A1 ILE 717 HA -0.07 0.24 0.98 -0.75 4.18 4.58 2fh3A1 ILE 717 HB -0.03 -0.03 0.21 -0.04 1.89 2.00 2fh3A1 ILE 717 HG12 -0.02 -0.04 -0.10 -0.04 1.49 1.29 2fh3A1 ILE 717 HG13 -0.05 0.09 -0.23 -0.04 1.21 0.97 2fh3A1 ILE 717 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 2fh3A1 ILE 717 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.79 2fh3A1 THR 718 H -0.13 0.50 0.17 -0.55 8.28 8.27 2fh3A1 THR 718 HA 0.01 0.11 0.73 -0.75 4.39 4.50 2fh3A1 THR 718 HB -0.01 -0.05 0.03 -0.04 4.32 4.24 2fh3A1 THR 718 HG23 0.16 0.00 -0.11 -0.04 1.22 1.23 2fh3A1 VAL 719 H 0.04 0.19 0.20 -0.55 8.24 8.13 2fh3A1 VAL 719 HA 0.08 0.12 0.88 -0.75 4.13 4.46 2fh3A1 VAL 719 HB 0.00 -0.02 0.18 -0.04 2.12 2.24 2fh3A1 VAL 719 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.79 2fh3A1 VAL 719 HG23 0.01 0.03 -0.05 -0.04 0.95 0.90 2fh3A1 VAL 720 H 0.04 0.71 0.31 -0.55 8.24 8.74 2fh3A1 VAL 720 HA -0.03 0.21 0.94 -0.75 4.13 4.50 2fh3A1 VAL 720 HB -0.12 0.01 -0.06 -0.04 2.12 1.91 2fh3A1 VAL 720 HG13 0.09 0.01 -0.23 -0.04 0.97 0.79 2fh3A1 VAL 720 HG23 -0.30 -0.03 -0.18 -0.04 0.95 0.39 2fh3A1 LYS 721 H -0.06 0.26 0.08 -0.55 8.42 8.15 2fh3A1 LYS 721 HA -0.39 0.14 0.94 -0.75 4.32 4.26 2fh3A1 LYS 721 HB2 0.05 0.00 -0.02 -0.04 1.87 1.87 2fh3A1 LYS 721 HB3 -0.13 0.09 0.01 -0.04 1.79 1.72 2fh3A1 LYS 721 HG2 -0.12 -0.09 -0.18 -0.04 1.46 1.03 2fh3A1 LYS 721 HG3 -0.17 0.03 -0.02 -0.04 1.46 1.27 2fh3A1 LYS 721 HD2 -0.15 0.02 -0.05 -0.04 1.69 1.48 2fh3A1 LYS 721 HD3 -0.16 0.01 -0.07 -0.04 1.68 1.42 2fh3A1 LYS 721 HE2 -0.10 -0.01 -0.13 -0.04 2.99 2.71 2fh3A1 LYS 721 HE3 -0.11 0.02 -0.08 -0.04 2.99 2.78 2fh3A1 GLN 722 H -0.88 0.61 0.21 -0.55 8.47 7.86 2fh3A1 GLN 722 HA -0.19 -0.07 0.41 -0.75 4.36 3.75 2fh3A1 GLN 722 HB2 -1.28 0.05 0.17 -0.04 2.15 1.06 2fh3A1 GLN 722 HB3 -0.51 0.03 0.19 -0.04 2.02 1.68 2fh3A1 GLN 722 HG2 -0.56 0.06 -0.19 -0.04 2.40 1.66 2fh3A1 GLN 722 HG3 -1.30 -0.01 0.03 -0.04 2.39 1.06 2fh3A1 GLN 722 HE21 -0.60 0.01 0.05 -0.04 6.97 6.39 2fh3A1 GLN 722 HE22 -0.89 0.02 -0.00 -0.04 7.69 6.78 2fh3A1 GLY 723 H 0.39 0.06 0.21 -0.55 8.43 8.54 2fh3A1 GLY 723 HA2 0.26 0.00 0.39 -0.51 4.01 4.15 2fh3A1 GLY 723 HA3 -0.19 0.16 0.54 -0.51 4.01 4.00 2fh3A1 PHE 724 H 0.16 0.51 -0.16 -0.55 8.34 8.30 2fh3A1 PHE 724 HA 0.07 0.17 0.73 -0.75 4.62 4.84 2fh3A1 PHE 724 HB2 -0.04 -0.03 0.05 -0.04 3.15 3.09 2fh3A1 PHE 724 HB3 0.00 -0.03 0.16 -0.04 3.06 3.15 2fh3A1 PHE 724 HD2 -0.02 0.04 -0.14 -0.04 7.28 7.12 2fh3A1 PHE 724 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 2fh3A1 PHE 724 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.24 2fh3A1 GLU 725 H 0.19 0.01 -0.05 -0.55 8.60 8.21 2fh3A1 GLU 725 HA 0.01 0.11 0.50 -0.75 4.29 4.15 2fh3A1 GLU 725 HB2 -0.05 -0.02 -0.00 -0.04 2.09 1.98 2fh3A1 GLU 725 HB3 0.02 0.01 -0.04 -0.04 1.99 1.94 2fh3A1 GLU 725 HG2 0.49 0.02 -0.10 -0.04 2.34 2.71 2fh3A1 GLU 725 HG3 0.25 0.06 -0.19 -0.04 2.34 2.42 2fh3A1 PRO 726 HA 0.03 0.22 0.52 -0.51 4.44 4.70 2fh3A1 PRO 726 HB2 0.10 -0.11 0.02 -0.04 2.28 2.25 2fh3A1 PRO 726 HB3 0.09 0.14 0.11 -0.04 2.02 2.31 2fh3A1 PRO 726 HG2 0.09 -0.15 0.02 -0.04 2.03 1.95 2fh3A1 PRO 726 HG3 0.18 0.13 0.01 -0.04 2.03 2.31 2fh3A1 PRO 726 HD2 -0.07 0.00 0.19 -0.04 3.68 3.75 2fh3A1 PRO 726 HD3 0.04 0.30 0.23 -0.04 3.65 4.17 2fh3A1 PRO 727 HA -0.07 0.06 0.43 -0.51 4.44 4.34 2fh3A1 PRO 727 HB2 -0.02 0.06 0.03 -0.04 2.28 2.31 2fh3A1 PRO 727 HB3 -0.03 0.05 -0.22 -0.04 2.02 1.77 2fh3A1 PRO 727 HG2 -0.02 0.07 0.00 -0.04 2.03 2.04 2fh3A1 PRO 727 HG3 -0.02 0.09 -0.00 -0.04 2.03 2.05 2fh3A1 PRO 727 HD2 0.02 0.10 0.20 -0.04 3.68 3.96 2fh3A1 PRO 727 HD3 0.00 0.22 0.17 -0.04 3.65 4.00 2fh3A1 SER 728 H 0.07 0.12 -0.37 -0.55 8.46 7.73 2fh3A1 SER 728 HA 0.06 0.09 0.15 -0.75 4.49 4.04 2fh3A1 SER 728 HB2 0.38 -0.00 0.04 -0.04 3.95 4.33 2fh3A1 SER 728 HB3 0.17 0.12 0.10 -0.04 3.93 4.27 2fh3A1 PHE 729 H 0.04 0.46 -0.51 -0.55 8.34 7.78 2fh3A1 PHE 729 HA -0.42 0.16 0.59 -0.75 4.62 4.19 2fh3A1 PHE 729 HB2 -0.72 -0.01 -0.05 -0.04 3.15 2.33 2fh3A1 PHE 729 HB3 -0.23 0.10 0.06 -0.04 3.06 2.95 2fh3A1 PHE 729 HD2 -0.54 0.01 -0.16 -0.04 7.28 6.56 2fh3A1 PHE 729 HE2 0.05 -0.01 -0.16 -0.04 7.38 7.22 2fh3A1 PHE 729 HZ 0.01 -0.00 -0.17 -0.04 7.32 7.12 2fh3A1 VAL 730 H -0.06 0.37 -0.03 -0.55 8.24 7.96 2fh3A1 VAL 730 HA -0.47 -0.02 0.22 -0.75 4.13 3.10 2fh3A1 VAL 730 HB -0.31 0.08 0.01 -0.04 2.12 1.86 2fh3A1 VAL 730 HG13 -1.08 -0.01 -0.11 -0.04 0.97 -0.26 2fh3A1 VAL 730 HG23 -0.67 0.06 -0.16 -0.04 0.95 0.13 2fh3A1 GLY 731 H -0.12 0.40 -0.29 -0.55 8.43 7.87 2fh3A1 GLY 731 HA2 -0.06 0.07 0.30 -0.51 4.01 3.82 2fh3A1 GLY 731 HA3 -0.23 0.03 0.18 -0.51 4.01 3.48 2fh3A1 TRP 732 H 0.01 0.43 -0.58 -0.55 7.97 7.28 2fh3A1 TRP 732 HA -0.09 0.12 0.44 -0.75 4.62 4.34 2fh3A1 TRP 732 HB2 -0.38 0.17 0.00 -0.04 3.23 2.98 2fh3A1 TRP 732 HB3 -0.35 -0.07 0.01 -0.04 3.23 2.77 2fh3A1 TRP 732 HD1 -0.07 0.11 0.04 -0.04 7.22 7.26 2fh3A1 TRP 732 HE1 0.15 -0.05 -0.04 -0.04 10.20 10.23 2fh3A1 TRP 732 HE3 -0.07 -0.04 0.01 -0.04 7.59 7.45 2fh3A1 TRP 732 HZ2 0.09 -0.14 -0.29 -0.04 7.44 7.06 2fh3A1 TRP 732 HZ3 0.00 0.04 -0.01 -0.04 7.13 7.12 2fh3A1 TRP 732 HH2 0.05 0.17 -0.11 -0.04 7.19 7.26 2fh3A1 PHE 733 H 0.26 0.68 -0.34 -0.55 8.34 8.38 2fh3A1 PHE 733 HA 0.08 -0.17 0.64 -0.75 4.62 4.42 2fh3A1 PHE 733 HB2 0.28 0.22 0.00 -0.04 3.15 3.61 2fh3A1 PHE 733 HB3 0.22 -0.13 -0.24 -0.04 3.06 2.87 2fh3A1 PHE 733 HD2 -0.11 -0.07 -0.28 -0.04 7.28 6.78 2fh3A1 PHE 733 HE2 -0.82 0.07 -0.23 -0.04 7.38 6.36 2fh3A1 PHE 733 HZ -0.17 0.02 -0.19 -0.04 7.32 6.94 2fh3A1 LEU 734 H 0.11 -0.18 0.03 -0.55 8.37 7.78 2fh3A1 LEU 734 HA 0.08 0.21 0.62 -0.75 4.35 4.50 2fh3A1 LEU 734 HB2 0.03 0.03 0.07 -0.04 1.64 1.73 2fh3A1 LEU 734 HB3 0.04 -0.15 0.16 -0.04 1.64 1.65 2fh3A1 LEU 734 HG 0.02 0.02 -0.10 -0.04 1.64 1.54 2fh3A1 LEU 734 HD13 -0.01 0.04 0.00 -0.04 0.93 0.92 2fh3A1 LEU 734 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 2fh3A1 GLY 735 H 0.13 0.31 0.11 -0.55 8.43 8.44 2fh3A1 GLY 735 HA2 0.10 0.07 0.32 -0.51 4.01 4.00 2fh3A1 GLY 735 HA3 0.04 0.09 0.33 -0.51 4.01 3.96 2fh3A1 TRP 736 H 0.31 0.15 0.03 -0.55 7.97 7.91 2fh3A1 TRP 736 HA -0.16 0.01 0.46 -0.75 4.62 4.17 2fh3A1 TRP 736 HB2 -0.01 0.09 0.02 -0.04 3.23 3.29 2fh3A1 TRP 736 HB3 -0.02 0.03 -0.05 -0.04 3.23 3.16 2fh3A1 TRP 736 HD1 -0.03 -0.05 -0.27 -0.04 7.22 6.83 2fh3A1 TRP 736 HE1 0.05 0.04 -0.12 -0.04 10.20 10.12 2fh3A1 TRP 736 HE3 -0.24 -0.01 -0.10 -0.04 7.59 7.20 2fh3A1 TRP 736 HZ2 0.44 -0.06 -0.02 -0.04 7.44 7.75 2fh3A1 TRP 736 HZ3 -1.42 -0.00 -0.13 -0.04 7.13 5.54 2fh3A1 TRP 736 HH2 0.16 -0.00 -0.08 -0.04 7.19 7.23 2fh3A1 ASP 737 H -1.15 0.18 0.06 -0.55 8.40 6.94 2fh3A1 ASP 737 HA -0.05 0.10 0.62 -0.75 4.63 4.55 2fh3A1 ASP 737 HB2 -0.16 0.17 -0.10 -0.04 2.71 2.58 2fh3A1 ASP 737 HB3 -0.36 -0.02 0.04 -0.04 2.70 2.32 2fh3A1 ASP 738 H 0.08 0.21 0.06 -0.55 8.40 8.20 2fh3A1 ASP 738 HA 0.22 0.06 0.38 -0.75 4.63 4.54 2fh3A1 ASP 738 HB2 0.06 0.01 0.07 -0.04 2.71 2.81 2fh3A1 ASP 738 HB3 0.10 0.07 0.05 -0.04 2.70 2.88 2fh3A1 ASP 739 H -0.03 0.06 -0.28 -0.55 8.40 7.59 2fh3A1 ASP 739 HA 0.01 0.24 0.74 -0.75 4.63 4.86 2fh3A1 ASP 739 HB2 -0.03 -0.01 0.07 -0.04 2.71 2.70 2fh3A1 ASP 739 HB3 -0.01 0.07 0.14 -0.04 2.70 2.85 2fh3A1 TYR 740 H -0.22 0.34 -0.46 -0.55 8.29 7.40 2fh3A1 TYR 740 HA -0.35 0.08 0.40 -0.75 4.56 3.94 2fh3A1 TYR 740 HB2 -0.79 0.02 0.10 -0.04 3.06 2.34 2fh3A1 TYR 740 HB3 -1.50 -0.02 0.04 -0.04 2.98 1.45 2fh3A1 TYR 740 HD2 -1.33 -0.00 -0.09 -0.04 7.15 5.68 2fh3A1 TYR 740 HE2 -0.19 0.06 -0.08 -0.04 6.85 6.60 2fh3A1 TRP 741 H 0.02 0.11 -0.22 -0.55 7.97 7.33 2fh3A1 TRP 741 HA -0.14 0.27 0.68 -0.75 4.62 4.67 2fh3A1 TRP 741 HB2 0.04 0.02 0.04 -0.04 3.23 3.29 2fh3A1 TRP 741 HB3 0.02 0.03 0.04 -0.04 3.23 3.27 2fh3A1 TRP 741 HD1 -0.01 0.05 -0.04 -0.04 7.22 7.17 2fh3A1 TRP 741 HE1 0.23 0.09 -0.04 -0.04 10.20 10.45 2fh3A1 TRP 741 HE3 0.12 0.07 0.02 -0.04 7.59 7.77 2fh3A1 TRP 741 HZ2 -0.06 0.15 -0.02 -0.04 7.44 7.47 2fh3A1 TRP 741 HZ3 0.43 -0.09 0.05 -0.04 7.13 7.48 2fh3A1 TRP 741 HH2 0.28 -0.03 -0.02 -0.04 7.19 7.37