============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 3 0.840 -11.901 -8.360 -0.851 -99.200 -91.000 PHE 20 1.000 14.458 -12.016 18.407 -99.200 -91.000 PHE 21 1.000 9.720 -13.092 16.791 -99.200 -91.000 TYR 25 0.840 11.831 -21.502 5.003 -99.200 -91.000 TYR 29 0.840 0.140 -13.538 -3.161 -99.200 -91.000 HIS 32 0.900 -6.037 -9.056 -6.676 -99.200 -91.000 PHE 56 1.000 6.180 -15.251 13.109 -99.200 -91.000 HIS 68 0.900 7.200 6.204 4.641 -99.200 -91.000 HIS 70 0.900 11.362 5.457 0.753 -99.200 -91.000 TRP 84 1.040 4.436 -20.586 5.813 -99.200 -91.000 TRP6 84 1.020 4.290 -21.394 3.579 -99.200 -91.000 TYR 90 0.840 11.393 -4.850 -0.070 -99.200 -91.000 TYR 92 0.840 19.333 -4.351 -6.488 -99.200 -91.000 HIS 97 0.900 26.009 -8.079 4.351 -99.200 -91.000 TYR 98 0.840 23.091 -1.637 -3.296 -99.200 -91.000 TYR 114 0.840 20.680 4.256 -0.693 -99.200 -91.000 TYR 124 0.840 3.117 6.159 9.334 -99.200 -91.000 HIS 132 0.900 12.641 0.085 13.388 -99.200 -91.000 PHE 153 1.000 15.148 -7.351 15.859 -99.200 -91.000 TRP 162 1.040 23.956 0.692 15.068 -99.200 -91.000 TRP6 162 1.020 25.268 -1.213 15.551 -99.200 -91.000 PHE 170 1.000 19.662 6.625 33.348 -99.200 -91.000 PHE 173 1.000 15.631 2.952 21.531 -99.200 -91.000 TRP 180 1.040 22.708 8.278 20.041 -99.200 -91.000 TRP6 180 1.020 23.991 9.783 21.352 -99.200 -91.000 PHE 182 1.000 17.869 9.479 10.270 -99.200 -91.000 TRP 187 1.040 30.057 7.638 11.599 -99.200 -91.000 TRP6 187 1.020 30.862 5.404 11.687 -99.200 -91.000 PHE 192 1.000 30.792 4.616 0.531 -99.200 -91.000 PHE 197 1.000 31.060 5.232 19.177 -99.200 -91.000 PHE 198 1.000 36.329 1.087 12.947 -99.200 -91.000 TRP 199 1.040 37.038 3.764 17.926 -99.200 -91.000 TRP6 199 1.020 35.545 4.475 16.222 -99.200 -91.000 TYR 226 0.840 30.651 14.948 12.359 -99.200 -91.000 TRP 233 1.040 24.998 10.951 17.112 -99.200 -91.000 TRP6 233 1.020 26.722 11.106 15.486 -99.200 -91.000 TYR 235 0.840 24.457 12.831 28.597 -99.200 -91.000 PHE 243 1.000 13.336 10.294 13.748 -99.200 -91.000 TYR 254 0.840 18.051 13.945 -3.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3cA1 PRO 416 HA -0.21 -0.06 0.19 -0.51 4.44 3.85 3h3cA1 PRO 416 HB2 -1.11 -0.07 -0.10 -0.04 2.28 0.96 3h3cA1 PRO 416 HB3 -0.65 -0.01 0.02 -0.04 2.02 1.34 3h3cA1 PRO 416 HG2 -0.04 -0.01 0.03 -0.04 2.03 1.97 3h3cA1 PRO 416 HG3 -0.08 0.00 0.02 -0.04 2.03 1.94 3h3cA1 PRO 416 HD2 -0.04 -0.00 0.05 -0.04 3.68 3.64 3h3cA1 PRO 416 HD3 -0.07 0.00 0.04 -0.04 3.65 3.58 3h3cA1 GLN 417 H -0.23 0.15 -0.01 -0.55 8.47 7.84 3h3cA1 GLN 417 HA -0.08 0.23 0.97 -0.75 4.36 4.72 3h3cA1 GLN 417 HB2 -0.04 -0.04 0.08 -0.04 2.15 2.10 3h3cA1 GLN 417 HB3 -0.01 0.02 0.14 -0.04 2.02 2.13 3h3cA1 GLN 417 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.35 3h3cA1 GLN 417 HG3 -0.03 0.15 0.02 -0.04 2.39 2.48 3h3cA1 GLN 417 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.89 3h3cA1 GLN 417 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 3h3cA1 TYR 418 H -0.09 0.16 -0.17 -0.55 8.29 7.65 3h3cA1 TYR 418 HA -0.03 0.04 0.46 -0.75 4.56 4.28 3h3cA1 TYR 418 HB2 -0.01 0.01 0.04 -0.04 3.06 3.06 3h3cA1 TYR 418 HB3 -0.02 0.01 0.02 -0.04 2.98 2.95 3h3cA1 TYR 418 HD2 -0.05 0.02 0.00 -0.04 7.15 7.09 3h3cA1 TYR 418 HE2 -0.05 0.02 -0.01 -0.04 6.85 6.77 3h3cA1 GLY 419 H 0.14 0.07 0.19 -0.55 8.43 8.28 3h3cA1 GLY 419 HA2 0.05 0.03 0.37 -0.51 4.01 3.94 3h3cA1 GLY 419 HA3 0.06 0.11 0.64 -0.51 4.01 4.31 3h3cA1 ILE 420 H 0.02 0.23 0.18 -0.55 8.25 8.13 3h3cA1 ILE 420 HA 0.11 0.20 0.91 -0.75 4.18 4.66 3h3cA1 ILE 420 HB -0.04 -0.05 -0.09 -0.04 1.89 1.67 3h3cA1 ILE 420 HG12 -0.04 0.10 -0.21 -0.04 1.49 1.29 3h3cA1 ILE 420 HG13 -0.05 -0.09 -0.42 -0.04 1.21 0.61 3h3cA1 ILE 420 HG23 0.01 -0.01 -0.30 -0.04 0.93 0.59 3h3cA1 ILE 420 HD13 -0.53 -0.01 -0.26 -0.04 0.88 0.03 3h3cA1 ALA 421 H 0.11 0.22 0.15 -0.55 8.40 8.32 3h3cA1 ALA 421 HA 0.00 0.18 0.87 -0.75 4.34 4.64 3h3cA1 ALA 421 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 3h3cA1 ARG 422 H -0.06 0.19 0.12 -0.55 8.46 8.16 3h3cA1 ARG 422 HA -0.06 0.11 0.35 -0.75 4.34 3.99 3h3cA1 ARG 422 HB2 -0.26 0.03 0.10 -0.04 1.90 1.72 3h3cA1 ARG 422 HB3 -0.14 -0.04 0.06 -0.04 1.80 1.63 3h3cA1 ARG 422 HG2 -0.28 -0.02 -0.05 -0.04 1.67 1.28 3h3cA1 ARG 422 HG3 -0.27 0.08 0.04 -0.04 1.67 1.48 3h3cA1 ARG 422 HD2 -1.19 0.01 -0.00 -0.04 3.22 1.99 3h3cA1 ARG 422 HD3 -1.46 0.00 0.01 -0.04 3.22 1.73 3h3cA1 GLU 423 H 0.00 -0.01 -0.38 -0.55 8.60 7.67 3h3cA1 GLU 423 HA 0.03 0.11 0.44 -0.75 4.29 4.12 3h3cA1 GLU 423 HB2 0.01 -0.08 0.05 -0.04 2.09 2.03 3h3cA1 GLU 423 HB3 0.03 0.06 -0.09 -0.04 1.99 1.95 3h3cA1 GLU 423 HG2 0.02 0.04 -0.05 -0.04 2.34 2.31 3h3cA1 GLU 423 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 3h3cA1 ASP 424 H 0.10 0.26 -0.18 -0.55 8.40 8.03 3h3cA1 ASP 424 HA 0.09 0.06 0.37 -0.75 4.63 4.40 3h3cA1 ASP 424 HB2 0.30 0.12 0.11 -0.04 2.71 3.19 3h3cA1 ASP 424 HB3 0.37 0.03 0.14 -0.04 2.70 3.21 3h3cA1 VAL 425 H 0.18 0.32 -0.78 -0.55 8.24 7.41 3h3cA1 VAL 425 HA 0.22 0.30 1.15 -0.75 4.13 5.05 3h3cA1 VAL 425 HB 0.45 0.01 -0.06 -0.04 2.12 2.49 3h3cA1 VAL 425 HG13 0.18 -0.03 -0.40 -0.04 0.97 0.68 3h3cA1 VAL 425 HG23 0.25 -0.02 -0.33 -0.04 0.95 0.80 3h3cA1 VAL 426 H 0.11 0.56 0.29 -0.55 8.24 8.65 3h3cA1 VAL 426 HA 0.14 0.18 0.97 -0.75 4.13 4.66 3h3cA1 VAL 426 HB 0.05 -0.02 0.14 -0.04 2.12 2.24 3h3cA1 VAL 426 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 3h3cA1 VAL 426 HG23 0.06 0.02 -0.11 -0.04 0.95 0.88 3h3cA1 LEU 427 H 0.02 0.18 0.13 -0.55 8.37 8.15 3h3cA1 LEU 427 HA -0.10 0.13 0.74 -0.75 4.35 4.36 3h3cA1 LEU 427 HB2 -0.17 -0.00 0.05 -0.04 1.64 1.48 3h3cA1 LEU 427 HB3 -0.28 -0.01 -0.08 -0.04 1.64 1.23 3h3cA1 LEU 427 HG -0.25 0.03 -0.05 -0.04 1.64 1.33 3h3cA1 LEU 427 HD13 -0.85 -0.00 -0.09 -0.04 0.93 -0.05 3h3cA1 LEU 427 HD23 -0.68 -0.00 -0.30 -0.04 0.89 -0.13 3h3cA1 ASN 428 H -0.02 0.68 0.44 -0.55 8.53 9.08 3h3cA1 ASN 428 HA -0.00 0.19 0.95 -0.75 4.76 5.14 3h3cA1 ASN 428 HB2 -0.00 0.04 0.03 -0.04 2.88 2.91 3h3cA1 ASN 428 HB3 0.00 -0.02 -0.01 -0.04 2.79 2.72 3h3cA1 ASN 428 HD21 0.01 -0.00 -0.11 -0.04 7.03 6.89 3h3cA1 ASN 428 HD22 0.00 -0.00 -0.11 -0.04 7.74 7.58 3h3cA1 ARG 429 H 0.03 0.38 0.33 -0.55 8.46 8.64 3h3cA1 ARG 429 HA 0.05 0.09 0.39 -0.75 4.34 4.11 3h3cA1 ARG 429 HB2 0.02 0.01 0.18 -0.04 1.90 2.07 3h3cA1 ARG 429 HB3 0.02 0.12 0.10 -0.04 1.80 2.00 3h3cA1 ARG 429 HG2 0.01 -0.08 -0.13 -0.04 1.67 1.43 3h3cA1 ARG 429 HG3 0.01 -0.02 -0.11 -0.04 1.67 1.52 3h3cA1 ARG 429 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.14 3h3cA1 ARG 429 HD3 0.00 0.06 0.02 -0.04 3.22 3.26 3h3cA1 ILE 430 H 0.06 0.14 0.14 -0.55 8.25 8.04 3h3cA1 ILE 430 HA -0.02 0.03 0.62 -0.75 4.18 4.05 3h3cA1 ILE 430 HB 0.01 0.02 0.14 -0.04 1.89 2.02 3h3cA1 ILE 430 HG12 0.11 -0.02 0.05 -0.04 1.49 1.59 3h3cA1 ILE 430 HG13 0.03 0.02 0.02 -0.04 1.21 1.24 3h3cA1 ILE 430 HG23 -0.06 0.01 -0.20 -0.04 0.93 0.64 3h3cA1 ILE 430 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.81 3h3cA1 LEU 431 H -0.15 0.67 0.55 -0.55 8.37 8.89 3h3cA1 LEU 431 HA -0.03 0.21 0.92 -0.75 4.35 4.70 3h3cA1 LEU 431 HB2 -0.03 -0.10 -0.17 -0.04 1.64 1.29 3h3cA1 LEU 431 HB3 -0.07 0.04 -0.11 -0.04 1.64 1.46 3h3cA1 LEU 431 HG -0.01 -0.01 -0.17 -0.04 1.64 1.42 3h3cA1 LEU 431 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 3h3cA1 LEU 431 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 3h3cA1 GLY 432 H -0.14 0.42 0.35 -0.55 8.43 8.52 3h3cA1 GLY 432 HA2 -0.06 0.02 0.27 -0.51 4.01 3.74 3h3cA1 GLY 432 HA3 -0.04 0.15 0.50 -0.51 4.01 4.10 3h3cA1 GLU 433 H -0.05 0.16 0.14 -0.55 8.60 8.30 3h3cA1 GLU 433 HA -0.10 -0.01 0.69 -0.75 4.29 4.12 3h3cA1 GLU 433 HB2 -0.06 -0.03 0.14 -0.04 2.09 2.10 3h3cA1 GLU 433 HB3 -0.07 0.13 -0.04 -0.04 1.99 1.96 3h3cA1 GLU 433 HG2 -0.09 -0.08 -0.04 -0.04 2.34 2.09 3h3cA1 GLU 433 HG3 -0.07 0.01 -0.01 -0.04 2.34 2.23 3h3cA1 GLY 434 H -0.03 0.56 0.30 -0.55 8.43 8.71 3h3cA1 GLY 434 HA2 0.01 0.17 0.80 -0.51 4.01 4.48 3h3cA1 GLY 434 HA3 0.08 0.02 0.38 -0.51 4.01 3.98 3h3cA1 PHE 435 H 0.17 0.13 0.12 -0.55 8.34 8.21 3h3cA1 PHE 435 HA -0.18 0.11 0.34 -0.75 4.62 4.13 3h3cA1 PHE 435 HB2 -0.25 0.01 0.14 -0.04 3.15 3.01 3h3cA1 PHE 435 HB3 -0.05 -0.04 0.12 -0.04 3.06 3.05 3h3cA1 PHE 435 HD2 -1.06 -0.01 -0.07 -0.04 7.28 6.10 3h3cA1 PHE 435 HE2 -0.24 0.02 -0.02 -0.04 7.38 7.10 3h3cA1 PHE 435 HZ -0.08 0.04 0.00 -0.04 7.32 7.24 3h3cA1 PHE 436 H 0.43 0.06 -0.15 -0.55 8.34 8.13 3h3cA1 PHE 436 HA -0.09 0.14 0.60 -0.75 4.62 4.51 3h3cA1 PHE 436 HB2 0.11 0.09 -0.01 -0.04 3.15 3.31 3h3cA1 PHE 436 HB3 -0.16 -0.06 0.12 -0.04 3.06 2.93 3h3cA1 PHE 436 HD2 0.28 -0.03 0.02 -0.04 7.28 7.51 3h3cA1 PHE 436 HE2 0.26 -0.00 0.01 -0.04 7.38 7.60 3h3cA1 PHE 436 HZ 0.18 0.03 -0.14 -0.04 7.32 7.34 3h3cA1 GLY 437 H 0.04 0.32 -0.24 -0.55 8.43 8.00 3h3cA1 GLY 437 HA2 -0.05 -0.01 0.38 -0.51 4.01 3.82 3h3cA1 GLY 437 HA3 -0.03 0.15 0.36 -0.51 4.01 3.98 3h3cA1 GLU 438 H -0.06 0.09 0.11 -0.55 8.60 8.20 3h3cA1 GLU 438 HA -0.18 0.02 0.49 -0.75 4.29 3.87 3h3cA1 GLU 438 HB2 -0.14 -0.03 0.11 -0.04 2.09 2.00 3h3cA1 GLU 438 HB3 -0.38 0.02 0.02 -0.04 1.99 1.62 3h3cA1 GLU 438 HG2 -0.36 0.00 -0.04 -0.04 2.34 1.89 3h3cA1 GLU 438 HG3 -0.90 0.07 -0.10 -0.04 2.34 1.37 3h3cA1 VAL 439 H -0.26 0.61 0.45 -0.55 8.24 8.48 3h3cA1 VAL 439 HA -0.16 0.37 1.04 -0.75 4.13 4.62 3h3cA1 VAL 439 HB -0.08 -0.01 0.09 -0.04 2.12 2.07 3h3cA1 VAL 439 HG13 -0.03 0.01 -0.31 -0.04 0.97 0.61 3h3cA1 VAL 439 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.86 3h3cA1 TYR 440 H -0.03 0.61 0.28 -0.55 8.29 8.60 3h3cA1 TYR 440 HA -0.08 0.03 1.05 -0.75 4.56 4.81 3h3cA1 TYR 440 HB2 -0.27 -0.00 0.01 -0.04 3.06 2.76 3h3cA1 TYR 440 HB3 -0.14 0.11 0.00 -0.04 2.98 2.90 3h3cA1 TYR 440 HD2 -0.18 0.10 -0.18 -0.04 7.15 6.85 3h3cA1 TYR 440 HE2 -0.06 0.01 -0.12 -0.04 6.85 6.64 3h3cA1 GLU 441 H 0.04 0.64 0.24 -0.55 8.60 8.98 3h3cA1 GLU 441 HA -0.01 0.23 0.96 -0.75 4.29 4.72 3h3cA1 GLU 441 HB2 0.01 -0.03 0.14 -0.04 2.09 2.16 3h3cA1 GLU 441 HB3 -0.00 0.02 -0.04 -0.04 1.99 1.93 3h3cA1 GLU 441 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 3h3cA1 GLU 441 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 3h3cA1 GLY 442 H -0.02 0.71 0.38 -0.55 8.43 8.96 3h3cA1 GLY 442 HA2 -0.01 0.03 0.59 -0.51 4.01 4.11 3h3cA1 GLY 442 HA3 -0.03 0.13 0.48 -0.51 4.01 4.09 3h3cA1 VAL 443 H 0.04 0.59 0.30 -0.55 8.24 8.61 3h3cA1 VAL 443 HA 0.04 0.27 1.17 -0.75 4.13 4.87 3h3cA1 VAL 443 HB 0.03 -0.03 0.07 -0.04 2.12 2.15 3h3cA1 VAL 443 HG13 0.01 -0.00 -0.31 -0.04 0.97 0.63 3h3cA1 VAL 443 HG23 0.01 -0.02 -0.23 -0.04 0.95 0.67 3h3cA1 TYR 444 H 0.15 0.92 0.35 -0.55 8.29 9.16 3h3cA1 TYR 444 HA 0.05 0.30 0.96 -0.75 4.56 5.11 3h3cA1 TYR 444 HB2 0.05 -0.05 -0.11 -0.04 3.06 2.91 3h3cA1 TYR 444 HB3 0.02 0.03 0.08 -0.04 2.98 3.06 3h3cA1 TYR 444 HD2 0.05 0.03 -0.17 -0.04 7.15 7.01 3h3cA1 TYR 444 HE2 0.06 -0.03 -0.11 -0.04 6.85 6.73 3h3cA1 THR 445 H -0.05 0.81 0.32 -0.55 8.28 8.82 3h3cA1 THR 445 HA -0.28 0.23 1.02 -0.75 4.39 4.60 3h3cA1 THR 445 HB -0.08 0.01 0.19 -0.04 4.32 4.40 3h3cA1 THR 445 HG23 -0.11 0.03 -0.20 -0.04 1.22 0.90 3h3cA1 ASN 446 H -0.42 0.85 0.23 -0.55 8.53 8.64 3h3cA1 ASN 446 HA -0.42 0.03 0.38 -0.75 4.76 3.99 3h3cA1 ASN 446 HB2 -0.20 0.45 0.21 -0.04 2.88 3.29 3h3cA1 ASN 446 HB3 -0.21 -0.28 -0.18 -0.04 2.79 2.08 3h3cA1 ASN 446 HD21 0.07 0.05 0.03 -0.04 7.03 7.15 3h3cA1 ASN 446 HD22 -0.05 0.09 0.05 -0.04 7.74 7.79 3h3cA1 HIS 447 H 0.19 0.15 0.17 -0.55 8.41 8.38 3h3cA1 HIS 447 HA -0.02 0.17 0.64 -0.75 4.63 4.67 3h3cA1 HIS 447 HB2 -0.01 0.02 0.13 -0.04 3.26 3.36 3h3cA1 HIS 447 HB3 0.05 0.09 0.18 -0.04 3.20 3.48 3h3cA1 HIS 447 HD2 -0.01 0.00 -0.11 -0.04 6.97 6.80 3h3cA1 HIS 447 HE1 0.04 0.04 0.02 -0.04 7.75 7.80 3h3cA1 LYS 448 H -0.61 0.02 -0.14 -0.55 8.42 7.14 3h3cA1 LYS 448 HA -0.19 0.27 0.83 -0.75 4.32 4.48 3h3cA1 LYS 448 HB2 -0.54 -0.05 0.08 -0.04 1.87 1.32 3h3cA1 LYS 448 HB3 -0.20 0.01 0.16 -0.04 1.79 1.72 3h3cA1 LYS 448 HG2 -0.18 -0.01 -0.02 -0.04 1.46 1.21 3h3cA1 LYS 448 HG3 -0.10 0.01 0.04 -0.04 1.46 1.37 3h3cA1 LYS 448 HD2 -0.09 0.03 0.06 -0.04 1.69 1.65 3h3cA1 LYS 448 HD3 -0.10 0.08 -0.09 -0.04 1.68 1.53 3h3cA1 LYS 448 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 3h3cA1 LYS 448 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 3h3cA1 GLY 449 H -0.14 0.45 -0.63 -0.55 8.43 7.55 3h3cA1 GLY 449 HA2 -0.10 0.11 0.20 -0.51 4.01 3.71 3h3cA1 GLY 449 HA3 -0.08 0.08 0.39 -0.51 4.01 3.89 3h3cA1 GLU 450 H -0.14 -0.04 -0.43 -0.55 8.60 7.44 3h3cA1 GLU 450 HA -0.07 0.12 0.56 -0.75 4.29 4.15 3h3cA1 GLU 450 HB2 -0.08 -0.07 -0.04 -0.04 2.09 1.85 3h3cA1 GLU 450 HB3 -0.05 0.07 -0.00 -0.04 1.99 1.97 3h3cA1 GLU 450 HG2 -0.06 0.07 -0.02 -0.04 2.34 2.29 3h3cA1 GLU 450 HG3 -0.11 -0.05 -0.09 -0.04 2.34 2.04 3h3cA1 LYS 451 H -0.05 0.15 0.16 -0.55 8.42 8.13 3h3cA1 LYS 451 HA -0.09 0.26 0.85 -0.75 4.32 4.58 3h3cA1 LYS 451 HB2 -0.03 -0.04 0.17 -0.04 1.87 1.94 3h3cA1 LYS 451 HB3 -0.02 0.01 -0.07 -0.04 1.79 1.67 3h3cA1 LYS 451 HG2 -0.03 0.02 -0.08 -0.04 1.46 1.33 3h3cA1 LYS 451 HG3 -0.05 0.04 -0.11 -0.04 1.46 1.30 3h3cA1 LYS 451 HD2 -0.03 0.01 0.03 -0.04 1.69 1.67 3h3cA1 LYS 451 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 3h3cA1 LYS 451 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 3h3cA1 LYS 451 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 3h3cA1 ILE 452 H -0.04 0.94 0.36 -0.55 8.25 8.96 3h3cA1 ILE 452 HA 0.02 0.10 0.84 -0.75 4.18 4.39 3h3cA1 ILE 452 HB 0.23 -0.04 0.09 -0.04 1.89 2.13 3h3cA1 ILE 452 HG12 -0.05 0.09 -0.07 -0.04 1.49 1.43 3h3cA1 ILE 452 HG13 0.16 -0.02 -0.06 -0.04 1.21 1.24 3h3cA1 ILE 452 HG23 0.08 0.04 -0.09 -0.04 0.93 0.91 3h3cA1 ILE 452 HD13 0.01 0.00 -0.22 -0.04 0.88 0.64 3h3cA1 ASN 453 H 0.01 0.14 0.21 -0.55 8.53 8.35 3h3cA1 ASN 453 HA 0.01 0.26 0.84 -0.75 4.76 5.12 3h3cA1 ASN 453 HB2 -0.02 -0.01 0.21 -0.04 2.88 3.02 3h3cA1 ASN 453 HB3 -0.02 0.01 0.08 -0.04 2.79 2.82 3h3cA1 ASN 453 HD21 -0.00 -0.00 0.03 -0.04 7.03 7.01 3h3cA1 ASN 453 HD22 -0.00 0.00 0.09 -0.04 7.74 7.79 3h3cA1 VAL 454 H -0.01 0.63 0.36 -0.55 8.24 8.67 3h3cA1 VAL 454 HA -0.06 0.12 0.97 -0.75 4.13 4.41 3h3cA1 VAL 454 HB -0.02 0.09 -0.12 -0.04 2.12 2.02 3h3cA1 VAL 454 HG13 0.05 0.00 -0.40 -0.04 0.97 0.58 3h3cA1 VAL 454 HG23 0.03 -0.02 -0.39 -0.04 0.95 0.53 3h3cA1 ALA 455 H -0.07 0.56 0.01 -0.55 8.40 8.35 3h3cA1 ALA 455 HA -0.04 0.30 0.93 -0.75 4.34 4.78 3h3cA1 ALA 455 HB3 -0.03 -0.02 -0.02 -0.04 1.41 1.30 3h3cA1 VAL 456 H -0.05 0.67 0.23 -0.55 8.24 8.54 3h3cA1 VAL 456 HA -0.06 0.25 0.68 -0.75 4.13 4.25 3h3cA1 VAL 456 HB -0.28 -0.09 0.06 -0.04 2.12 1.76 3h3cA1 VAL 456 HG13 -0.67 0.01 -0.27 -0.04 0.97 0.00 3h3cA1 VAL 456 HG23 -0.17 0.01 -0.36 -0.04 0.95 0.40 3h3cA1 LYS 457 H 0.04 0.79 0.39 -0.55 8.42 9.09 3h3cA1 LYS 457 HA 0.07 0.07 0.67 -0.75 4.32 4.37 3h3cA1 LYS 457 HB2 0.18 -0.06 0.09 -0.04 1.87 2.04 3h3cA1 LYS 457 HB3 0.28 -0.01 0.01 -0.04 1.79 2.03 3h3cA1 LYS 457 HG2 0.07 -0.05 -0.10 -0.04 1.46 1.34 3h3cA1 LYS 457 HG3 0.05 0.19 0.05 -0.04 1.46 1.70 3h3cA1 LYS 457 HD2 0.06 0.01 -0.04 -0.04 1.69 1.68 3h3cA1 LYS 457 HD3 0.04 0.01 -0.04 -0.04 1.68 1.65 3h3cA1 LYS 457 HE2 0.23 0.01 -0.02 -0.04 2.99 3.18 3h3cA1 LYS 457 HE3 0.13 -0.01 -0.02 -0.04 2.99 3.05 3h3cA1 THR 458 H 0.10 0.39 0.16 -0.55 8.28 8.39 3h3cA1 THR 458 HA 0.24 0.33 0.88 -0.75 4.39 5.09 3h3cA1 THR 458 HB 0.15 0.01 0.06 -0.04 4.32 4.50 3h3cA1 THR 458 HG23 0.12 0.03 -0.22 -0.04 1.22 1.12 3h3cA1 CYS 459 H -0.25 0.29 0.11 -0.55 8.50 8.10 3h3cA1 CYS 459 HA -0.41 0.23 0.81 -0.75 4.58 4.47 3h3cA1 CYS 459 HB2 -2.11 -0.04 -0.05 -0.04 2.97 0.74 3h3cA1 CYS 459 HB3 -0.43 0.01 0.07 -0.04 2.97 2.58 3h3cA1 LYS 460 H -0.07 0.81 0.38 -0.55 8.42 8.98 3h3cA1 LYS 460 HA -0.02 -0.05 0.47 -0.75 4.32 3.97 3h3cA1 LYS 460 HB2 -0.04 0.10 0.20 -0.04 1.87 2.08 3h3cA1 LYS 460 HB3 -0.03 -0.15 0.02 -0.04 1.79 1.59 3h3cA1 LYS 460 HG2 -0.03 -0.04 0.08 -0.04 1.46 1.43 3h3cA1 LYS 460 HG3 -0.04 -0.03 0.13 -0.04 1.46 1.48 3h3cA1 LYS 460 HD2 -0.09 0.08 -0.09 -0.04 1.69 1.55 3h3cA1 LYS 460 HD3 -0.06 -0.03 -0.02 -0.04 1.68 1.53 3h3cA1 LYS 460 HE2 -0.04 -0.03 0.00 -0.04 2.99 2.88 3h3cA1 LYS 460 HE3 -0.07 0.01 -0.03 -0.04 2.99 2.86 3h3cA1 LYS 461 H 0.00 0.10 0.24 -0.55 8.42 8.21 3h3cA1 LYS 461 HA -0.00 0.15 0.50 -0.75 4.32 4.22 3h3cA1 LYS 461 HB2 0.02 -0.01 0.20 -0.04 1.87 2.03 3h3cA1 LYS 461 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 3h3cA1 LYS 461 HG2 0.01 0.01 0.09 -0.04 1.46 1.52 3h3cA1 LYS 461 HG3 0.01 0.04 0.11 -0.04 1.46 1.59 3h3cA1 LYS 461 HD2 0.02 0.00 0.04 -0.04 1.69 1.72 3h3cA1 LYS 461 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 3h3cA1 LYS 461 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 3h3cA1 LYS 461 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 3h3cA1 ASP 462 H -0.01 -0.02 -0.34 -0.55 8.40 7.48 3h3cA1 ASP 462 HA -0.00 0.25 0.77 -0.75 4.63 4.89 3h3cA1 ASP 462 HB2 -0.01 0.01 0.15 -0.04 2.71 2.83 3h3cA1 ASP 462 HB3 -0.00 -0.01 0.01 -0.04 2.70 2.66 3h3cA1 CYS 463 H -0.01 0.40 -0.36 -0.55 8.50 7.99 3h3cA1 CYS 463 HA -0.00 0.08 0.55 -0.75 4.58 4.45 3h3cA1 CYS 463 HB2 0.03 -0.12 0.13 -0.04 2.97 2.97 3h3cA1 CYS 463 HB3 -0.01 -0.03 0.08 -0.04 2.97 2.97 3h3cA1 THR 464 H 0.03 0.08 0.16 -0.55 8.28 8.00 3h3cA1 THR 464 HA 0.02 0.21 0.43 -0.75 4.39 4.30 3h3cA1 THR 464 HB 0.03 -0.12 0.17 -0.04 4.32 4.37 3h3cA1 THR 464 HG23 0.02 0.05 0.07 -0.04 1.22 1.32 3h3cA1 LEU 465 H 0.03 0.21 0.20 -0.55 8.37 8.26 3h3cA1 LEU 465 HA 0.04 0.15 0.50 -0.75 4.35 4.29 3h3cA1 LEU 465 HB2 0.03 -0.02 0.20 -0.04 1.64 1.81 3h3cA1 LEU 465 HB3 0.03 0.04 0.00 -0.04 1.64 1.67 3h3cA1 LEU 465 HG 0.03 0.02 0.06 -0.04 1.64 1.71 3h3cA1 LEU 465 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 3h3cA1 LEU 465 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 3h3cA1 ASP 466 H 0.05 0.12 -0.07 -0.55 8.40 7.94 3h3cA1 ASP 466 HA 0.06 0.11 0.41 -0.75 4.63 4.46 3h3cA1 ASP 466 HB2 0.05 -0.01 0.10 -0.04 2.71 2.81 3h3cA1 ASP 466 HB3 0.07 0.04 -0.05 -0.04 2.70 2.72 3h3cA1 ASN 467 H 0.10 0.17 -0.57 -0.55 8.53 7.68 3h3cA1 ASN 467 HA 0.30 0.12 0.71 -0.75 4.76 5.14 3h3cA1 ASN 467 HB2 0.11 -0.03 0.12 -0.04 2.88 3.04 3h3cA1 ASN 467 HB3 0.26 0.05 0.02 -0.04 2.79 3.07 3h3cA1 ASN 467 HD21 0.06 0.08 -0.02 -0.04 7.03 7.12 3h3cA1 ASN 467 HD22 0.06 -0.13 0.03 -0.04 7.74 7.66 3h3cA1 LYS 468 H 0.10 0.52 0.00 -0.55 8.42 8.49 3h3cA1 LYS 468 HA 0.09 0.04 0.46 -0.75 4.32 4.15 3h3cA1 LYS 468 HB2 0.05 0.08 0.12 -0.04 1.87 2.08 3h3cA1 LYS 468 HB3 0.06 0.01 -0.02 -0.04 1.79 1.80 3h3cA1 LYS 468 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 3h3cA1 LYS 468 HG3 0.02 0.08 -0.01 -0.04 1.46 1.51 3h3cA1 LYS 468 HD2 0.07 -0.03 -0.03 -0.04 1.69 1.66 3h3cA1 LYS 468 HD3 0.08 -0.00 0.04 -0.04 1.68 1.76 3h3cA1 LYS 468 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 3h3cA1 LYS 468 HE3 0.04 0.02 0.02 -0.04 2.99 3.03 3h3cA1 GLU 469 H 0.09 0.52 -0.25 -0.55 8.60 8.41 3h3cA1 GLU 469 HA 0.05 0.10 0.70 -0.75 4.29 4.39 3h3cA1 GLU 469 HB2 0.03 -0.02 0.06 -0.04 2.09 2.12 3h3cA1 GLU 469 HB3 0.04 0.04 0.05 -0.04 1.99 2.08 3h3cA1 GLU 469 HG2 0.07 0.04 0.15 -0.04 2.34 2.56 3h3cA1 GLU 469 HG3 0.05 0.01 -0.12 -0.04 2.34 2.24 3h3cA1 LYS 470 H 0.14 0.42 -0.15 -0.55 8.42 8.28 3h3cA1 LYS 470 HA 0.06 0.04 0.48 -0.75 4.32 4.15 3h3cA1 LYS 470 HB2 0.39 0.08 0.22 -0.04 1.87 2.51 3h3cA1 LYS 470 HB3 0.38 -0.03 -0.04 -0.04 1.79 2.06 3h3cA1 LYS 470 HG2 0.10 -0.03 0.04 -0.04 1.46 1.53 3h3cA1 LYS 470 HG3 0.12 0.08 0.09 -0.04 1.46 1.71 3h3cA1 LYS 470 HD2 0.18 -0.01 -0.03 -0.04 1.69 1.79 3h3cA1 LYS 470 HD3 0.24 -0.02 -0.01 -0.04 1.68 1.85 3h3cA1 LYS 470 HE2 0.04 0.01 -0.06 -0.04 2.99 2.94 3h3cA1 LYS 470 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 3h3cA1 PHE 471 H -0.00 0.58 -0.16 -0.55 8.34 8.20 3h3cA1 PHE 471 HA -1.18 -0.02 0.38 -0.75 4.62 3.05 3h3cA1 PHE 471 HB2 -0.69 0.05 0.09 -0.04 3.15 2.57 3h3cA1 PHE 471 HB3 -0.23 0.15 0.10 -0.04 3.06 3.03 3h3cA1 PHE 471 HD2 -0.41 0.00 -0.09 -0.04 7.28 6.74 3h3cA1 PHE 471 HE2 0.03 0.00 -0.25 -0.04 7.38 7.12 3h3cA1 PHE 471 HZ 0.05 0.12 -0.50 -0.04 7.32 6.95 3h3cA1 MET 472 H 0.01 0.39 -0.30 -0.55 8.47 8.02 3h3cA1 MET 472 HA -0.25 0.02 0.40 -0.75 4.52 3.94 3h3cA1 MET 472 HB2 0.01 0.15 0.18 -0.04 2.15 2.46 3h3cA1 MET 472 HB3 -0.04 -0.01 -0.02 -0.04 2.03 1.92 3h3cA1 MET 472 HG2 0.04 -0.00 -0.01 -0.04 2.63 2.62 3h3cA1 MET 472 HG3 0.03 0.01 0.01 -0.04 2.56 2.57 3h3cA1 MET 472 HE3 0.01 0.01 -0.07 -0.04 2.10 2.01 3h3cA1 SER 473 H -0.05 0.61 -0.10 -0.55 8.46 8.38 3h3cA1 SER 473 HA -0.05 -0.02 0.33 -0.75 4.49 4.00 3h3cA1 SER 473 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 3h3cA1 SER 473 HB3 -0.01 0.03 0.24 -0.04 3.93 4.14 3h3cA1 GLU 474 H -0.12 0.70 -0.18 -0.55 8.60 8.46 3h3cA1 GLU 474 HA -0.07 0.04 0.41 -0.75 4.29 3.91 3h3cA1 GLU 474 HB2 -0.04 0.04 0.09 -0.04 2.09 2.13 3h3cA1 GLU 474 HB3 -0.16 0.04 0.04 -0.04 1.99 1.87 3h3cA1 GLU 474 HG2 -0.06 -0.03 -0.04 -0.04 2.34 2.16 3h3cA1 GLU 474 HG3 -0.05 0.21 -0.05 -0.04 2.34 2.41 3h3cA1 ALA 475 H -0.26 0.47 -0.17 -0.55 8.40 7.89 3h3cA1 ALA 475 HA -0.16 -0.03 0.39 -0.75 4.34 3.79 3h3cA1 ALA 475 HB3 -0.30 0.03 0.07 -0.04 1.41 1.17 3h3cA1 VAL 476 H -0.10 0.61 -0.16 -0.55 8.24 8.04 3h3cA1 VAL 476 HA -0.05 0.00 0.28 -0.75 4.13 3.61 3h3cA1 VAL 476 HB -0.05 0.10 0.11 -0.04 2.12 2.24 3h3cA1 VAL 476 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 3h3cA1 VAL 476 HG23 -0.05 0.01 -0.02 -0.04 0.95 0.84 3h3cA1 ILE 477 H -0.05 0.46 -0.10 -0.55 8.25 8.00 3h3cA1 ILE 477 HA -0.02 0.01 0.52 -0.75 4.18 3.94 3h3cA1 ILE 477 HB -0.04 0.15 0.14 -0.04 1.89 2.10 3h3cA1 ILE 477 HG12 -0.04 -0.07 0.14 -0.04 1.49 1.48 3h3cA1 ILE 477 HG13 -0.05 0.06 0.07 -0.04 1.21 1.25 3h3cA1 ILE 477 HG23 -0.02 -0.03 -0.02 -0.04 0.93 0.82 3h3cA1 ILE 477 HD13 -0.03 -0.03 0.01 -0.04 0.88 0.78 3h3cA1 MET 478 H -0.04 0.51 -0.17 -0.55 8.47 8.22 3h3cA1 MET 478 HA 0.01 -0.00 0.34 -0.75 4.52 4.11 3h3cA1 MET 478 HB2 -0.04 0.07 0.12 -0.04 2.15 2.25 3h3cA1 MET 478 HB3 0.00 -0.03 0.01 -0.04 2.03 1.98 3h3cA1 MET 478 HG2 -0.03 0.25 0.02 -0.04 2.63 2.83 3h3cA1 MET 478 HG3 -0.00 -0.15 -0.06 -0.04 2.56 2.31 3h3cA1 MET 478 HE3 0.05 -0.01 -0.05 -0.04 2.10 2.05 3h3cA1 LYS 479 H -0.03 0.47 -0.24 -0.55 8.42 8.06 3h3cA1 LYS 479 HA -0.02 0.01 0.40 -0.75 4.32 3.95 3h3cA1 LYS 479 HB2 -0.04 -0.03 0.02 -0.04 1.87 1.78 3h3cA1 LYS 479 HB3 -0.03 0.16 0.09 -0.04 1.79 1.97 3h3cA1 LYS 479 HG2 -0.02 0.03 -0.12 -0.04 1.46 1.31 3h3cA1 LYS 479 HG3 -0.03 -0.03 -0.06 -0.04 1.46 1.30 3h3cA1 LYS 479 HD2 -0.03 -0.05 -0.07 -0.04 1.69 1.49 3h3cA1 LYS 479 HD3 -0.03 0.00 -0.06 -0.04 1.68 1.55 3h3cA1 LYS 479 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3h3cA1 LYS 479 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.92 3h3cA1 ASN 480 H -0.01 0.34 -0.24 -0.55 8.53 8.08 3h3cA1 ASN 480 HA 0.00 0.03 0.60 -0.75 4.76 4.64 3h3cA1 ASN 480 HB2 0.01 0.09 0.18 -0.04 2.88 3.11 3h3cA1 ASN 480 HB3 0.02 -0.09 0.04 -0.04 2.79 2.72 3h3cA1 ASN 480 HD21 -0.02 -0.13 -0.04 -0.04 7.03 6.81 3h3cA1 ASN 480 HD22 -0.01 0.31 -0.01 -0.04 7.74 7.98 3h3cA1 LEU 481 H 0.03 0.40 -0.07 -0.55 8.37 8.19 3h3cA1 LEU 481 HA 0.10 -0.05 0.52 -0.75 4.35 4.17 3h3cA1 LEU 481 HB2 0.05 0.11 0.11 -0.04 1.64 1.87 3h3cA1 LEU 481 HB3 0.10 -0.10 -0.04 -0.04 1.64 1.55 3h3cA1 LEU 481 HG 0.07 0.13 -0.04 -0.04 1.64 1.76 3h3cA1 LEU 481 HD13 0.07 -0.03 -0.08 -0.04 0.93 0.85 3h3cA1 LEU 481 HD23 0.29 -0.02 -0.06 -0.04 0.89 1.05 3h3cA1 ASP 482 H -0.10 0.11 0.04 -0.55 8.40 7.90 3h3cA1 ASP 482 HA -0.05 0.18 0.74 -0.75 4.63 4.75 3h3cA1 ASP 482 HB2 -0.06 0.14 -0.05 -0.04 2.71 2.69 3h3cA1 ASP 482 HB3 -0.15 -0.08 0.25 -0.04 2.70 2.68 3h3cA1 HIS 483 H -0.02 0.39 0.07 -0.55 8.41 8.31 3h3cA1 HIS 483 HA -0.22 0.24 0.79 -0.75 4.63 4.68 3h3cA1 HIS 483 HB2 -0.27 0.06 -0.14 -0.04 3.26 2.87 3h3cA1 HIS 483 HB3 -0.08 -0.06 0.00 -0.04 3.20 3.02 3h3cA1 HIS 483 HD2 -0.21 0.05 0.07 -0.04 6.97 6.83 3h3cA1 HIS 483 HE1 0.15 0.05 -0.11 -0.04 7.75 7.80 3h3cA1 PRO 484 HA -0.27 0.11 0.45 -0.51 4.44 4.22 3h3cA1 PRO 484 HB2 -0.88 0.03 -0.03 -0.04 2.28 1.36 3h3cA1 PRO 484 HB3 -0.40 0.03 0.10 -0.04 2.02 1.70 3h3cA1 PRO 484 HG2 -0.44 0.03 0.07 -0.04 2.03 1.64 3h3cA1 PRO 484 HG3 -0.32 0.05 0.06 -0.04 2.03 1.78 3h3cA1 PRO 484 HD2 -1.68 0.08 0.19 -0.04 3.68 2.23 3h3cA1 PRO 484 HD3 -0.53 0.19 0.15 -0.04 3.65 3.42 3h3cA1 HIS 485 H 0.37 0.02 -0.43 -0.55 8.41 7.82 3h3cA1 HIS 485 HA -0.02 0.35 1.02 -0.75 4.63 5.22 3h3cA1 HIS 485 HB2 0.21 -0.04 0.11 -0.04 3.26 3.51 3h3cA1 HIS 485 HB3 0.02 -0.05 0.15 -0.04 3.20 3.29 3h3cA1 HIS 485 HD2 0.09 -0.03 -0.01 -0.04 6.97 6.98 3h3cA1 HIS 485 HE1 -0.04 -0.03 0.04 -0.04 7.75 7.68 3h3cA1 ILE 486 H 0.08 0.50 -0.17 -0.55 8.25 8.11 3h3cA1 ILE 486 HA 0.03 0.15 0.79 -0.75 4.18 4.40 3h3cA1 ILE 486 HB 0.08 -0.08 0.04 -0.04 1.89 1.89 3h3cA1 ILE 486 HG12 0.00 0.07 0.04 -0.04 1.49 1.56 3h3cA1 ILE 486 HG13 0.00 -0.13 -0.32 -0.04 1.21 0.72 3h3cA1 ILE 486 HG23 0.07 0.10 -0.14 -0.04 0.93 0.92 3h3cA1 ILE 486 HD13 0.05 0.00 -0.06 -0.04 0.88 0.84 3h3cA1 VAL 487 H 0.04 0.62 -0.02 -0.55 8.24 8.33 3h3cA1 VAL 487 HA 0.14 -0.04 0.25 -0.75 4.13 3.73 3h3cA1 VAL 487 HB 0.27 0.01 -0.07 -0.04 2.12 2.29 3h3cA1 VAL 487 HG13 0.11 0.03 -0.19 -0.04 0.97 0.88 3h3cA1 VAL 487 HG23 0.10 0.01 -0.08 -0.04 0.95 0.94 3h3cA1 LYS 488 H 0.32 0.05 0.13 -0.55 8.42 8.36 3h3cA1 LYS 488 HA 0.06 0.25 0.64 -0.75 4.32 4.52 3h3cA1 LYS 488 HB2 0.10 0.07 0.07 -0.04 1.87 2.07 3h3cA1 LYS 488 HB3 0.13 -0.14 0.15 -0.04 1.79 1.88 3h3cA1 LYS 488 HG2 0.03 -0.09 -0.40 -0.04 1.46 0.96 3h3cA1 LYS 488 HG3 0.03 0.17 -0.02 -0.04 1.46 1.59 3h3cA1 LYS 488 HD2 0.02 0.03 -0.03 -0.04 1.69 1.68 3h3cA1 LYS 488 HD3 0.06 -0.04 -0.02 -0.04 1.68 1.63 3h3cA1 LYS 488 HE2 0.04 -0.06 -0.05 -0.04 2.99 2.89 3h3cA1 LYS 488 HE3 0.03 -0.01 -0.14 -0.04 2.99 2.82 3h3cA1 LEU 489 H 0.02 0.39 0.16 -0.55 8.37 8.40 3h3cA1 LEU 489 HA -0.00 0.01 0.85 -0.75 4.35 4.46 3h3cA1 LEU 489 HB2 -0.01 -0.02 -0.10 -0.04 1.64 1.47 3h3cA1 LEU 489 HB3 -0.01 0.16 -0.07 -0.04 1.64 1.67 3h3cA1 LEU 489 HG -0.03 0.01 -0.07 -0.04 1.64 1.51 3h3cA1 LEU 489 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.72 3h3cA1 LEU 489 HD23 -0.03 -0.02 -0.46 -0.04 0.89 0.33 3h3cA1 ILE 490 H -0.03 0.61 0.39 -0.55 8.25 8.66 3h3cA1 ILE 490 HA -0.01 0.13 0.67 -0.75 4.18 4.21 3h3cA1 ILE 490 HB -0.08 0.11 -0.04 -0.04 1.89 1.84 3h3cA1 ILE 490 HG12 0.03 -0.01 -0.09 -0.04 1.49 1.38 3h3cA1 ILE 490 HG13 -0.00 -0.02 -0.30 -0.04 1.21 0.85 3h3cA1 ILE 490 HG23 -0.15 -0.03 -0.20 -0.04 0.93 0.50 3h3cA1 ILE 490 HD13 0.01 -0.01 -0.28 -0.04 0.88 0.56 3h3cA1 GLY 491 H -0.07 0.44 0.28 -0.55 8.43 8.54 3h3cA1 GLY 491 HA2 -0.04 0.15 0.41 -0.51 4.01 4.02 3h3cA1 GLY 491 HA3 -0.09 -0.01 0.30 -0.51 4.01 3.71 3h3cA1 ILE 492 H -0.02 0.24 0.17 -0.55 8.25 8.09 3h3cA1 ILE 492 HA 0.01 0.25 1.03 -0.75 4.18 4.72 3h3cA1 ILE 492 HB -0.02 -0.02 0.05 -0.04 1.89 1.86 3h3cA1 ILE 492 HG12 -0.06 0.05 -0.13 -0.04 1.49 1.31 3h3cA1 ILE 492 HG13 -0.04 -0.05 -0.43 -0.04 1.21 0.65 3h3cA1 ILE 492 HG23 -0.01 -0.02 -0.29 -0.04 0.93 0.57 3h3cA1 ILE 492 HD13 -0.07 0.02 -0.20 -0.04 0.88 0.59 3h3cA1 ILE 493 H 0.09 0.88 0.27 -0.55 8.25 8.94 3h3cA1 ILE 493 HA -0.01 0.10 0.89 -0.75 4.18 4.41 3h3cA1 ILE 493 HB 0.05 -0.00 0.24 -0.04 1.89 2.14 3h3cA1 ILE 493 HG12 -0.02 0.10 -0.11 -0.04 1.49 1.42 3h3cA1 ILE 493 HG13 0.05 -0.07 -0.33 -0.04 1.21 0.82 3h3cA1 ILE 493 HG23 -0.18 0.03 -0.09 -0.04 0.93 0.65 3h3cA1 ILE 493 HD13 0.03 -0.01 -0.24 -0.04 0.88 0.62 3h3cA1 GLU 494 H -0.01 0.16 0.04 -0.55 8.60 8.25 3h3cA1 GLU 494 HA 0.04 0.07 0.36 -0.75 4.29 4.00 3h3cA1 GLU 494 HB2 0.01 0.01 -0.05 -0.04 2.09 2.02 3h3cA1 GLU 494 HB3 0.00 0.01 0.03 -0.04 1.99 1.99 3h3cA1 GLU 494 HG2 -0.01 0.05 0.07 -0.04 2.34 2.41 3h3cA1 GLU 494 HG3 -0.01 -0.13 0.13 -0.04 2.34 2.28 3h3cA1 GLU 495 H -0.04 -0.05 -0.13 -0.55 8.60 7.84 3h3cA1 GLU 495 HA -0.03 0.09 0.24 -0.75 4.29 3.84 3h3cA1 GLU 495 HB2 -0.05 -0.06 0.08 -0.04 2.09 2.03 3h3cA1 GLU 495 HB3 -0.04 -0.02 0.07 -0.04 1.99 1.95 3h3cA1 GLU 495 HG2 -0.11 -0.03 -0.18 -0.04 2.34 1.97 3h3cA1 GLU 495 HG3 -0.12 0.04 -0.37 -0.04 2.34 1.86 3h3cA1 GLU 496 H -0.05 0.01 0.09 -0.55 8.60 8.10 3h3cA1 GLU 496 HA -0.05 -0.02 0.29 -0.75 4.29 3.76 3h3cA1 GLU 496 HB2 -0.16 0.02 -0.09 -0.04 2.09 1.82 3h3cA1 GLU 496 HB3 -0.11 0.07 0.20 -0.04 1.99 2.10 3h3cA1 GLU 496 HG2 -0.06 -0.07 0.07 -0.04 2.34 2.23 3h3cA1 GLU 496 HG3 -0.09 -0.01 0.01 -0.04 2.34 2.21 3h3cA1 PRO 497 HA 0.04 0.02 0.72 -0.51 4.44 4.72 3h3cA1 PRO 497 HB2 0.25 0.06 0.01 -0.04 2.28 2.57 3h3cA1 PRO 497 HB3 0.09 -0.03 0.11 -0.04 2.02 2.14 3h3cA1 PRO 497 HG2 -0.29 0.04 0.09 -0.04 2.03 1.84 3h3cA1 PRO 497 HG3 -0.01 -0.01 0.07 -0.04 2.03 2.05 3h3cA1 PRO 497 HD2 -0.22 0.07 0.18 -0.04 3.68 3.66 3h3cA1 PRO 497 HD3 -0.08 0.04 0.15 -0.04 3.65 3.72 3h3cA1 THR 498 H 0.09 0.05 0.12 -0.55 8.28 8.00 3h3cA1 THR 498 HA 0.09 0.33 0.43 -0.75 4.39 4.49 3h3cA1 THR 498 HB 0.25 -0.17 0.15 -0.04 4.32 4.51 3h3cA1 THR 498 HG23 0.28 -0.04 -0.13 -0.04 1.22 1.28 3h3cA1 TRP 499 H 0.22 0.51 0.33 -0.55 7.97 8.47 3h3cA1 TRP 499 HA 0.14 0.34 0.89 -0.75 4.62 5.24 3h3cA1 TRP 499 HB2 0.03 -0.09 0.09 -0.04 3.23 3.22 3h3cA1 TRP 499 HB3 0.04 -0.06 -0.16 -0.04 3.23 3.01 3h3cA1 TRP 499 HD1 0.08 0.30 -0.59 -0.04 7.22 6.97 3h3cA1 TRP 499 HE1 -0.00 -0.08 -0.12 -0.04 10.20 9.96 3h3cA1 TRP 499 HE3 0.01 -0.07 -0.15 -0.04 7.59 7.34 3h3cA1 TRP 499 HZ2 -0.08 -0.04 -0.05 -0.04 7.44 7.22 3h3cA1 TRP 499 HZ3 0.00 0.19 -0.10 -0.04 7.13 7.19 3h3cA1 TRP 499 HH2 -0.05 -0.00 -0.01 -0.04 7.19 7.09 3h3cA1 ILE 500 H 0.26 0.61 0.15 -0.55 8.25 8.72 3h3cA1 ILE 500 HA 0.03 0.18 0.99 -0.75 4.18 4.63 3h3cA1 ILE 500 HB 0.02 -0.10 0.18 -0.04 1.89 1.95 3h3cA1 ILE 500 HG12 -0.10 0.05 -0.17 -0.04 1.49 1.23 3h3cA1 ILE 500 HG13 -0.64 -0.00 -0.09 -0.04 1.21 0.43 3h3cA1 ILE 500 HG23 -0.08 0.01 -0.16 -0.04 0.93 0.66 3h3cA1 ILE 500 HD13 -0.20 0.02 -0.25 -0.04 0.88 0.41 3h3cA1 ILE 501 H 0.01 0.63 0.17 -0.55 8.25 8.52 3h3cA1 ILE 501 HA -0.01 0.15 0.54 -0.75 4.18 4.10 3h3cA1 ILE 501 HB -0.08 -0.11 0.13 -0.04 1.89 1.79 3h3cA1 ILE 501 HG12 0.09 0.03 -0.27 -0.04 1.49 1.30 3h3cA1 ILE 501 HG13 0.13 -0.05 -0.38 -0.04 1.21 0.86 3h3cA1 ILE 501 HG23 -0.12 0.00 -0.25 -0.04 0.93 0.53 3h3cA1 ILE 501 HD13 -0.03 -0.02 -0.31 -0.04 0.88 0.48 3h3cA1 MET 502 H -0.02 0.74 0.39 -0.55 8.47 9.03 3h3cA1 MET 502 HA -0.02 0.08 1.04 -0.75 4.52 4.87 3h3cA1 MET 502 HB2 -0.03 -0.04 0.07 -0.04 2.15 2.10 3h3cA1 MET 502 HB3 0.00 0.08 0.06 -0.04 2.03 2.14 3h3cA1 MET 502 HG2 -0.00 0.05 -0.11 -0.04 2.63 2.53 3h3cA1 MET 502 HG3 0.03 -0.08 -0.05 -0.04 2.56 2.42 3h3cA1 MET 502 HE3 0.05 0.04 -0.34 -0.04 2.10 1.81 3h3cA1 GLU 503 H -0.05 0.67 0.27 -0.55 8.60 8.94 3h3cA1 GLU 503 HA -0.13 0.10 0.66 -0.75 4.29 4.17 3h3cA1 GLU 503 HB2 -0.05 0.03 0.13 -0.04 2.09 2.15 3h3cA1 GLU 503 HB3 -0.31 -0.10 0.08 -0.04 1.99 1.62 3h3cA1 GLU 503 HG2 -0.49 0.08 -0.19 -0.04 2.34 1.69 3h3cA1 GLU 503 HG3 -0.12 0.03 0.09 -0.04 2.34 2.30 3h3cA1 LEU 504 H -0.21 0.49 0.23 -0.55 8.37 8.33 3h3cA1 LEU 504 HA -0.23 0.07 0.60 -0.75 4.35 4.03 3h3cA1 LEU 504 HB2 -0.08 -0.10 -0.48 -0.04 1.64 0.94 3h3cA1 LEU 504 HB3 -0.09 0.04 -0.22 -0.04 1.64 1.32 3h3cA1 LEU 504 HG -0.05 0.01 -0.62 -0.04 1.64 0.94 3h3cA1 LEU 504 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.71 3h3cA1 LEU 504 HD23 -0.03 0.00 -0.12 -0.04 0.89 0.70 3h3cA1 TYR 505 H -0.10 0.15 0.04 -0.55 8.29 7.83 3h3cA1 TYR 505 HA 0.05 0.25 0.85 -0.75 4.56 4.96 3h3cA1 TYR 505 HB2 0.03 -0.09 0.01 -0.04 3.06 2.97 3h3cA1 TYR 505 HB3 0.04 0.19 -0.31 -0.04 2.98 2.85 3h3cA1 TYR 505 HD2 0.03 0.02 -0.08 -0.04 7.15 7.08 3h3cA1 TYR 505 HE2 0.02 -0.02 -0.08 -0.04 6.85 6.72 3h3cA1 PRO 506 HA -0.00 0.03 0.12 -0.51 4.44 4.08 3h3cA1 PRO 506 HB2 -0.19 0.02 0.01 -0.04 2.28 2.08 3h3cA1 PRO 506 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 3h3cA1 PRO 506 HG2 0.11 0.03 0.10 -0.04 2.03 2.23 3h3cA1 PRO 506 HG3 0.07 0.04 0.12 -0.04 2.03 2.22 3h3cA1 PRO 506 HD2 0.28 0.20 0.31 -0.04 3.68 4.43 3h3cA1 PRO 506 HD3 0.11 0.28 0.31 -0.04 3.65 4.30 3h3cA1 TYR 507 H 0.28 0.28 -0.15 -0.55 8.29 8.15 3h3cA1 TYR 507 HA 0.09 0.08 0.44 -0.75 4.56 4.42 3h3cA1 TYR 507 HB2 -0.10 0.24 -0.05 -0.04 3.06 3.11 3h3cA1 TYR 507 HB3 -0.08 -0.05 -0.01 -0.04 2.98 2.81 3h3cA1 TYR 507 HD2 0.18 0.09 -0.12 -0.04 7.15 7.27 3h3cA1 TYR 507 HE2 0.12 0.02 -0.02 -0.04 6.85 6.93 3h3cA1 GLY 508 H 0.15 0.35 -0.27 -0.55 8.43 8.11 3h3cA1 GLY 508 HA2 0.11 0.03 0.28 -0.51 4.01 3.92 3h3cA1 GLY 508 HA3 0.14 0.06 0.43 -0.51 4.01 4.13 3h3cA1 GLU 509 H 0.16 0.09 0.20 -0.55 8.60 8.50 3h3cA1 GLU 509 HA 0.04 0.24 0.52 -0.75 4.29 4.33 3h3cA1 GLU 509 HB2 -0.01 -0.13 0.18 -0.04 2.09 2.10 3h3cA1 GLU 509 HB3 -0.06 -0.01 0.17 -0.04 1.99 2.06 3h3cA1 GLU 509 HG2 0.03 0.16 0.09 -0.04 2.34 2.58 3h3cA1 GLU 509 HG3 0.09 -0.08 0.11 -0.04 2.34 2.42 3h3cA1 LEU 510 H -0.01 0.75 0.33 -0.55 8.37 8.88 3h3cA1 LEU 510 HA 0.04 0.06 0.32 -0.75 4.35 4.02 3h3cA1 LEU 510 HB2 -0.11 0.02 -0.06 -0.04 1.64 1.45 3h3cA1 LEU 510 HB3 -0.01 0.06 0.12 -0.04 1.64 1.77 3h3cA1 LEU 510 HG 0.05 -0.02 -0.21 -0.04 1.64 1.42 3h3cA1 LEU 510 HD13 -0.16 -0.00 -0.08 -0.04 0.93 0.65 3h3cA1 LEU 510 HD23 -0.07 -0.01 -0.12 -0.04 0.89 0.65 3h3cA1 GLY 511 H -0.02 0.27 -0.28 -0.55 8.43 7.85 3h3cA1 GLY 511 HA2 0.08 0.08 0.25 -0.51 4.01 3.91 3h3cA1 GLY 511 HA3 -0.02 0.01 0.16 -0.51 4.01 3.65 3h3cA1 HIS 512 H -0.17 0.07 -0.18 -0.55 8.41 7.59 3h3cA1 HIS 512 HA 0.08 0.07 0.52 -0.75 4.63 4.55 3h3cA1 HIS 512 HB2 0.11 0.11 0.09 -0.04 3.26 3.54 3h3cA1 HIS 512 HB3 0.08 0.02 -0.01 -0.04 3.20 3.26 3h3cA1 HIS 512 HD2 0.06 -0.03 0.08 -0.04 6.97 7.04 3h3cA1 HIS 512 HE1 0.05 0.01 -0.01 -0.04 7.75 7.77 3h3cA1 TYR 513 H 0.30 0.55 -0.14 -0.55 8.29 8.44 3h3cA1 TYR 513 HA 0.13 0.01 0.43 -0.75 4.56 4.39 3h3cA1 TYR 513 HB2 0.11 0.16 -0.04 -0.04 3.06 3.25 3h3cA1 TYR 513 HB3 0.06 0.01 0.03 -0.04 2.98 3.05 3h3cA1 TYR 513 HD2 0.17 0.06 -0.14 -0.04 7.15 7.20 3h3cA1 TYR 513 HE2 0.17 -0.00 -0.07 -0.04 6.85 6.90 3h3cA1 LEU 514 H 0.23 0.65 -0.22 -0.55 8.37 8.48 3h3cA1 LEU 514 HA 0.20 -0.01 0.39 -0.75 4.35 4.17 3h3cA1 LEU 514 HB2 0.17 0.14 -0.06 -0.04 1.64 1.85 3h3cA1 LEU 514 HB3 0.28 -0.06 -0.09 -0.04 1.64 1.72 3h3cA1 LEU 514 HG 0.24 0.05 -0.01 -0.04 1.64 1.88 3h3cA1 LEU 514 HD13 0.09 -0.04 -0.11 -0.04 0.93 0.83 3h3cA1 LEU 514 HD23 0.22 -0.00 -0.02 -0.04 0.89 1.05 3h3cA1 GLU 515 H 0.13 0.44 -0.12 -0.55 8.60 8.51 3h3cA1 GLU 515 HA 0.06 0.10 0.47 -0.75 4.29 4.17 3h3cA1 GLU 515 HB2 0.13 0.03 0.22 -0.04 2.09 2.43 3h3cA1 GLU 515 HB3 0.06 -0.08 0.03 -0.04 1.99 1.96 3h3cA1 GLU 515 HG2 0.08 -0.05 0.06 -0.04 2.34 2.39 3h3cA1 GLU 515 HG3 0.12 0.19 0.14 -0.04 2.34 2.75 3h3cA1 ARG 516 H 0.03 0.59 -0.14 -0.55 8.46 8.39 3h3cA1 ARG 516 HA -0.03 0.01 0.40 -0.75 4.34 3.97 3h3cA1 ARG 516 HB2 0.01 -0.05 0.09 -0.04 1.90 1.91 3h3cA1 ARG 516 HB3 -0.05 0.11 0.15 -0.04 1.80 1.97 3h3cA1 ARG 516 HG2 -0.08 0.00 -0.24 -0.04 1.67 1.31 3h3cA1 ARG 516 HG3 -0.03 -0.05 0.04 -0.04 1.67 1.60 3h3cA1 ARG 516 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 3h3cA1 ARG 516 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.12 3h3cA1 ASN 517 H -0.13 0.51 -0.21 -0.55 8.53 8.15 3h3cA1 ASN 517 HA -0.11 0.10 0.69 -0.75 4.76 4.69 3h3cA1 ASN 517 HB2 -0.31 0.14 0.10 -0.04 2.88 2.77 3h3cA1 ASN 517 HB3 -0.14 -0.15 0.19 -0.04 2.79 2.65 3h3cA1 ASN 517 HD21 -0.56 -0.07 -0.00 -0.04 7.03 6.35 3h3cA1 ASN 517 HD22 -1.20 0.41 0.11 -0.04 7.74 7.02 3h3cA1 LYS 518 H -0.13 0.37 -0.40 -0.55 8.42 7.71 3h3cA1 LYS 518 HA -0.46 0.02 0.36 -0.75 4.32 3.49 3h3cA1 LYS 518 HB2 -1.09 -0.08 0.10 -0.04 1.87 0.75 3h3cA1 LYS 518 HB3 -0.27 0.23 0.17 -0.04 1.79 1.88 3h3cA1 LYS 518 HG2 -0.15 0.31 0.10 -0.04 1.46 1.67 3h3cA1 LYS 518 HG3 -0.26 -0.09 -0.11 -0.04 1.46 0.96 3h3cA1 LYS 518 HD2 -0.21 -0.08 -0.03 -0.04 1.69 1.32 3h3cA1 LYS 518 HD3 -0.22 0.01 0.02 -0.04 1.68 1.45 3h3cA1 LYS 518 HE2 -0.05 0.02 0.06 -0.04 2.99 2.98 3h3cA1 LYS 518 HE3 -0.08 0.08 0.06 -0.04 2.99 3.01 3h3cA1 ASN 519 H -0.16 0.11 -0.33 -0.55 8.53 7.61 3h3cA1 ASN 519 HA -0.19 0.22 0.83 -0.75 4.76 4.87 3h3cA1 ASN 519 HB2 -0.09 0.00 0.06 -0.04 2.88 2.80 3h3cA1 ASN 519 HB3 -0.09 -0.01 0.11 -0.04 2.79 2.76 3h3cA1 ASN 519 HD21 -0.10 -0.01 -0.02 -0.04 7.03 6.86 3h3cA1 ASN 519 HD22 -0.08 0.01 0.01 -0.04 7.74 7.63 3h3cA1 SER 520 H -0.09 0.35 -0.13 -0.55 8.46 8.05 3h3cA1 SER 520 HA -0.03 0.19 0.91 -0.75 4.49 4.81 3h3cA1 SER 520 HB2 -0.00 -0.05 -0.01 -0.04 3.95 3.85 3h3cA1 SER 520 HB3 -0.02 -0.03 0.01 -0.04 3.93 3.85 3h3cA1 LEU 521 H 0.01 0.39 0.09 -0.55 8.37 8.32 3h3cA1 LEU 521 HA 0.06 -0.06 0.33 -0.75 4.35 3.93 3h3cA1 LEU 521 HB2 0.36 0.07 0.04 -0.04 1.64 2.06 3h3cA1 LEU 521 HB3 0.15 -0.04 -0.05 -0.04 1.64 1.67 3h3cA1 LEU 521 HG 0.07 0.07 0.05 -0.04 1.64 1.79 3h3cA1 LEU 521 HD13 0.25 0.01 -0.12 -0.04 0.93 1.03 3h3cA1 LEU 521 HD23 0.18 -0.02 -0.03 -0.04 0.89 0.98 3h3cA1 LYS 522 H 0.03 0.04 0.22 -0.55 8.42 8.15 3h3cA1 LYS 522 HA 0.04 0.25 0.72 -0.75 4.32 4.57 3h3cA1 LYS 522 HB2 -0.00 -0.14 0.13 -0.04 1.87 1.81 3h3cA1 LYS 522 HB3 -0.00 -0.06 0.14 -0.04 1.79 1.82 3h3cA1 LYS 522 HG2 0.01 0.08 0.05 -0.04 1.46 1.55 3h3cA1 LYS 522 HG3 0.01 0.14 0.07 -0.04 1.46 1.64 3h3cA1 LYS 522 HD2 0.00 0.06 0.04 -0.04 1.69 1.75 3h3cA1 LYS 522 HD3 0.00 -0.07 0.04 -0.04 1.68 1.61 3h3cA1 LYS 522 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 3h3cA1 LYS 522 HE3 -0.01 -0.13 0.06 -0.04 2.99 2.87 3h3cA1 VAL 523 H 0.01 0.24 0.17 -0.55 8.24 8.11 3h3cA1 VAL 523 HA -0.04 0.10 0.42 -0.75 4.13 3.86 3h3cA1 VAL 523 HB -0.02 -0.03 0.14 -0.04 2.12 2.18 3h3cA1 VAL 523 HG13 -0.04 0.00 0.03 -0.04 0.97 0.93 3h3cA1 VAL 523 HG23 -0.00 0.04 0.12 -0.04 0.95 1.07 3h3cA1 LEU 524 H -0.02 0.14 -0.18 -0.55 8.37 7.77 3h3cA1 LEU 524 HA -0.01 0.04 0.36 -0.75 4.35 3.98 3h3cA1 LEU 524 HB2 -0.05 0.11 -0.01 -0.04 1.64 1.65 3h3cA1 LEU 524 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.55 3h3cA1 LEU 524 HG 0.09 -0.00 -0.28 -0.04 1.64 1.41 3h3cA1 LEU 524 HD13 -0.25 -0.00 -0.07 -0.04 0.93 0.56 3h3cA1 LEU 524 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.83 3h3cA1 THR 525 H -0.05 0.25 -0.29 -0.55 8.28 7.64 3h3cA1 THR 525 HA -0.16 0.06 0.43 -0.75 4.39 3.96 3h3cA1 THR 525 HB -0.17 0.11 0.04 -0.04 4.32 4.25 3h3cA1 THR 525 HG23 -0.49 -0.00 -0.01 -0.04 1.22 0.68 3h3cA1 LEU 526 H -0.15 0.37 -0.11 -0.55 8.37 7.93 3h3cA1 LEU 526 HA -0.21 0.03 0.51 -0.75 4.35 3.92 3h3cA1 LEU 526 HB2 -0.13 0.08 0.08 -0.04 1.64 1.63 3h3cA1 LEU 526 HB3 -0.16 -0.04 -0.10 -0.04 1.64 1.30 3h3cA1 LEU 526 HG -0.10 0.10 -0.07 -0.04 1.64 1.53 3h3cA1 LEU 526 HD13 -0.46 0.01 -0.08 -0.04 0.93 0.35 3h3cA1 LEU 526 HD23 -0.09 0.02 -0.08 -0.04 0.89 0.70 3h3cA1 VAL 527 H -0.04 0.58 -0.18 -0.55 8.24 8.06 3h3cA1 VAL 527 HA 0.01 0.02 0.45 -0.75 4.13 3.85 3h3cA1 VAL 527 HB 0.12 0.11 0.11 -0.04 2.12 2.41 3h3cA1 VAL 527 HG13 0.11 -0.03 -0.09 -0.04 0.97 0.92 3h3cA1 VAL 527 HG23 -0.00 0.04 -0.01 -0.04 0.95 0.94 3h3cA1 LEU 528 H -0.02 0.48 -0.17 -0.55 8.37 8.11 3h3cA1 LEU 528 HA -0.27 -0.01 0.36 -0.75 4.35 3.66 3h3cA1 LEU 528 HB2 -0.08 0.05 0.14 -0.04 1.64 1.70 3h3cA1 LEU 528 HB3 -0.20 0.16 0.20 -0.04 1.64 1.76 3h3cA1 LEU 528 HG -0.11 -0.03 -0.23 -0.04 1.64 1.23 3h3cA1 LEU 528 HD13 -0.53 -0.02 0.04 -0.04 0.93 0.38 3h3cA1 LEU 528 HD23 -0.04 0.02 0.02 -0.04 0.89 0.85 3h3cA1 TYR 529 H -0.18 0.59 -0.14 -0.55 8.29 8.00 3h3cA1 TYR 529 HA -0.11 -0.01 0.42 -0.75 4.56 4.12 3h3cA1 TYR 529 HB2 -0.03 0.14 0.08 -0.04 3.06 3.21 3h3cA1 TYR 529 HB3 -0.03 -0.08 -0.11 -0.04 2.98 2.72 3h3cA1 TYR 529 HD2 -0.04 -0.06 -0.11 -0.04 7.15 6.90 3h3cA1 TYR 529 HE2 0.04 -0.01 -0.17 -0.04 6.85 6.67 3h3cA1 SER 530 H 0.09 0.54 -0.19 -0.55 8.46 8.36 3h3cA1 SER 530 HA 0.15 -0.00 0.50 -0.75 4.49 4.39 3h3cA1 SER 530 HB2 0.06 0.16 0.17 -0.04 3.95 4.30 3h3cA1 SER 530 HB3 0.09 -0.07 -0.02 -0.04 3.93 3.90 3h3cA1 LEU 531 H 0.03 0.73 -0.08 -0.55 8.37 8.51 3h3cA1 LEU 531 HA 0.07 -0.03 0.45 -0.75 4.35 4.09 3h3cA1 LEU 531 HB2 -0.01 0.03 0.01 -0.04 1.64 1.64 3h3cA1 LEU 531 HB3 -0.13 0.14 0.15 -0.04 1.64 1.76 3h3cA1 LEU 531 HG -0.08 -0.01 -0.19 -0.04 1.64 1.33 3h3cA1 LEU 531 HD13 0.02 -0.05 -0.00 -0.04 0.93 0.86 3h3cA1 LEU 531 HD23 -0.15 0.01 -0.04 -0.04 0.89 0.67 3h3cA1 GLN 532 H -0.08 0.64 -0.13 -0.55 8.47 8.36 3h3cA1 GLN 532 HA -0.22 -0.00 0.40 -0.75 4.36 3.78 3h3cA1 GLN 532 HB2 -0.25 0.07 0.18 -0.04 2.15 2.11 3h3cA1 GLN 532 HB3 -1.06 0.00 0.06 -0.04 2.02 0.98 3h3cA1 GLN 532 HG2 -0.62 -0.06 0.05 -0.04 2.40 1.73 3h3cA1 GLN 532 HG3 -0.26 0.18 0.10 -0.04 2.39 2.37 3h3cA1 GLN 532 HE21 0.02 0.47 0.18 -0.04 6.97 7.61 3h3cA1 GLN 532 HE22 -0.07 -0.07 0.04 -0.04 7.69 7.55 3h3cA1 ILE 533 H 0.03 0.52 -0.23 -0.55 8.25 8.03 3h3cA1 ILE 533 HA -0.02 0.05 0.50 -0.75 4.18 3.96 3h3cA1 ILE 533 HB 0.30 0.12 0.11 -0.04 1.89 2.38 3h3cA1 ILE 533 HG12 0.03 0.32 0.04 -0.04 1.49 1.85 3h3cA1 ILE 533 HG13 0.07 -0.06 -0.09 -0.04 1.21 1.08 3h3cA1 ILE 533 HG23 0.17 -0.02 -0.10 -0.04 0.93 0.93 3h3cA1 ILE 533 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 3h3cA1 CYS 534 H 0.09 0.61 -0.16 -0.55 8.50 8.49 3h3cA1 CYS 534 HA -0.68 -0.02 0.43 -0.75 4.58 3.55 3h3cA1 CYS 534 HB2 0.03 0.18 0.11 -0.04 2.97 3.24 3h3cA1 CYS 534 HB3 -0.03 0.10 0.12 -0.04 2.97 3.12 3h3cA1 LYS 535 H -0.05 0.66 -0.17 -0.55 8.42 8.31 3h3cA1 LYS 535 HA -0.04 -0.01 0.59 -0.75 4.32 4.11 3h3cA1 LYS 535 HB2 0.19 0.16 0.14 -0.04 1.87 2.31 3h3cA1 LYS 535 HB3 0.21 -0.06 0.04 -0.04 1.79 1.93 3h3cA1 LYS 535 HG2 0.05 -0.08 0.04 -0.04 1.46 1.42 3h3cA1 LYS 535 HG3 0.01 0.24 0.08 -0.04 1.46 1.75 3h3cA1 LYS 535 HD2 0.03 0.02 -0.07 -0.04 1.69 1.63 3h3cA1 LYS 535 HD3 0.13 -0.03 0.00 -0.04 1.68 1.75 3h3cA1 LYS 535 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 3h3cA1 LYS 535 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 3h3cA1 ALA 536 H -0.10 0.52 -0.09 -0.55 8.40 8.18 3h3cA1 ALA 536 HA -0.98 -0.02 0.45 -0.75 4.34 3.04 3h3cA1 ALA 536 HB3 -0.13 0.04 0.09 -0.04 1.41 1.36 3h3cA1 MET 537 H -0.37 0.59 -0.19 -0.55 8.47 7.95 3h3cA1 MET 537 HA -0.44 0.01 0.44 -0.75 4.52 3.78 3h3cA1 MET 537 HB2 -1.14 0.11 0.13 -0.04 2.15 1.21 3h3cA1 MET 537 HB3 -2.17 -0.10 0.01 -0.04 2.03 -0.27 3h3cA1 MET 537 HG2 -0.35 0.23 0.04 -0.04 2.63 2.51 3h3cA1 MET 537 HG3 -0.40 -0.03 -0.02 -0.04 2.56 2.07 3h3cA1 MET 537 HE3 -0.14 -0.04 0.05 -0.04 2.10 1.93 3h3cA1 ALA 538 H -0.31 0.59 -0.14 -0.55 8.40 7.99 3h3cA1 ALA 538 HA -0.07 -0.11 0.51 -0.75 4.34 3.92 3h3cA1 ALA 538 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 3h3cA1 TYR 539 H -0.09 0.59 -0.15 -0.55 8.29 8.09 3h3cA1 TYR 539 HA -0.06 0.01 0.52 -0.75 4.56 4.29 3h3cA1 TYR 539 HB2 -0.06 -0.02 0.13 -0.04 3.06 3.07 3h3cA1 TYR 539 HB3 -0.31 0.16 0.21 -0.04 2.98 3.00 3h3cA1 TYR 539 HD2 -0.04 -0.00 -0.02 -0.04 7.15 7.04 3h3cA1 TYR 539 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 3h3cA1 LEU 540 H -0.18 0.57 0.00 -0.55 8.37 8.22 3h3cA1 LEU 540 HA -0.37 0.00 0.37 -0.75 4.35 3.60 3h3cA1 LEU 540 HB2 -0.19 0.03 0.14 -0.04 1.64 1.57 3h3cA1 LEU 540 HB3 -0.10 0.10 -0.01 -0.04 1.64 1.59 3h3cA1 LEU 540 HG -0.05 0.11 0.03 -0.04 1.64 1.69 3h3cA1 LEU 540 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 3h3cA1 LEU 540 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 3h3cA1 GLU 541 H -0.19 0.48 -0.36 -0.55 8.60 7.99 3h3cA1 GLU 541 HA -0.02 0.00 0.43 -0.75 4.29 3.95 3h3cA1 GLU 541 HB2 0.11 0.02 0.17 -0.04 2.09 2.35 3h3cA1 GLU 541 HB3 0.00 0.16 0.20 -0.04 1.99 2.31 3h3cA1 GLU 541 HG2 0.04 0.05 -0.12 -0.04 2.34 2.27 3h3cA1 GLU 541 HG3 0.10 -0.06 0.12 -0.04 2.34 2.46 3h3cA1 SER 542 H -0.17 0.51 -0.19 -0.55 8.46 8.06 3h3cA1 SER 542 HA -0.05 -0.04 0.47 -0.75 4.49 4.12 3h3cA1 SER 542 HB2 -0.03 -0.09 0.14 -0.04 3.95 3.93 3h3cA1 SER 542 HB3 -0.05 0.07 0.20 -0.04 3.93 4.11 3h3cA1 ILE 543 H -0.25 0.35 -0.35 -0.55 8.25 7.45 3h3cA1 ILE 543 HA -0.09 0.21 0.91 -0.75 4.18 4.46 3h3cA1 ILE 543 HB -0.09 -0.03 0.16 -0.04 1.89 1.89 3h3cA1 ILE 543 HG12 -0.29 0.24 0.10 -0.04 1.49 1.50 3h3cA1 ILE 543 HG13 -0.13 -0.08 -0.02 -0.04 1.21 0.94 3h3cA1 ILE 543 HG23 -0.16 0.00 -0.08 -0.04 0.93 0.65 3h3cA1 ILE 543 HD13 -0.29 -0.01 -0.04 -0.04 0.88 0.51 3h3cA1 ASN 544 H -0.06 0.48 -0.26 -0.55 8.53 8.14 3h3cA1 ASN 544 HA -0.01 -0.00 0.31 -0.75 4.76 4.30 3h3cA1 ASN 544 HB2 -0.01 0.01 0.00 -0.04 2.88 2.84 3h3cA1 ASN 544 HB3 -0.01 0.03 0.21 -0.04 2.79 2.98 3h3cA1 ASN 544 HD21 0.03 -0.19 0.03 -0.04 7.03 6.86 3h3cA1 ASN 544 HD22 0.02 0.07 0.02 -0.04 7.74 7.80 3h3cA1 CYS 545 H -0.09 0.32 -0.40 -0.55 8.50 7.78 3h3cA1 CYS 545 HA -0.03 0.06 0.68 -0.75 4.58 4.54 3h3cA1 CYS 545 HB2 -0.11 0.07 0.11 -0.04 2.97 3.00 3h3cA1 CYS 545 HB3 -0.05 -0.06 -0.12 -0.04 2.97 2.69 3h3cA1 VAL 546 H -0.01 0.20 0.04 -0.55 8.24 7.93 3h3cA1 VAL 546 HA 0.10 0.09 0.72 -0.75 4.13 4.29 3h3cA1 VAL 546 HB 0.24 0.02 -0.19 -0.04 2.12 2.15 3h3cA1 VAL 546 HG13 0.11 0.03 -0.26 -0.04 0.97 0.81 3h3cA1 VAL 546 HG23 -0.00 0.02 -0.07 -0.04 0.95 0.86 3h3cA1 HIS 547 H 0.17 0.14 0.07 -0.55 8.41 8.25 3h3cA1 HIS 547 HA -0.10 0.31 0.95 -0.75 4.63 5.03 3h3cA1 HIS 547 HB2 -0.05 0.01 -0.04 -0.04 3.26 3.15 3h3cA1 HIS 547 HB3 0.02 -0.07 0.08 -0.04 3.20 3.18 3h3cA1 HIS 547 HD2 -0.04 -0.05 -0.09 -0.04 6.97 6.75 3h3cA1 HIS 547 HE1 -0.00 0.13 -0.18 -0.04 7.75 7.65 3h3cA1 ARG 548 H -0.44 1.38 0.38 -0.55 8.46 9.22 3h3cA1 ARG 548 HA -0.52 0.18 0.70 -0.75 4.34 3.94 3h3cA1 ARG 548 HB2 -0.50 0.00 0.14 -0.04 1.90 1.51 3h3cA1 ARG 548 HB3 -0.55 -0.02 0.17 -0.04 1.80 1.35 3h3cA1 ARG 548 HG2 -1.31 -0.01 -0.04 -0.04 1.67 0.27 3h3cA1 ARG 548 HG3 -1.22 -0.02 -0.29 -0.04 1.67 0.09 3h3cA1 ARG 548 HD2 -0.33 -0.00 -0.12 -0.04 3.22 2.72 3h3cA1 ARG 548 HD3 -0.39 0.05 -0.05 -0.04 3.22 2.79 3h3cA1 ASP 549 H 0.38 0.14 -0.58 -0.55 8.40 7.79 3h3cA1 ASP 549 HA 0.02 0.18 0.75 -0.75 4.63 4.81 3h3cA1 ASP 549 HB2 -0.08 -0.03 -0.35 -0.04 2.71 2.20 3h3cA1 ASP 549 HB3 0.13 0.20 -0.00 -0.04 2.70 2.98 3h3cA1 ILE 550 H 0.21 0.23 -0.17 -0.55 8.25 7.97 3h3cA1 ILE 550 HA 0.02 0.12 0.60 -0.75 4.18 4.16 3h3cA1 ILE 550 HB 0.29 0.03 0.04 -0.04 1.89 2.21 3h3cA1 ILE 550 HG12 -0.06 0.02 -0.06 -0.04 1.49 1.35 3h3cA1 ILE 550 HG13 0.23 -0.04 -0.09 -0.04 1.21 1.27 3h3cA1 ILE 550 HG23 0.24 -0.00 -0.04 -0.04 0.93 1.08 3h3cA1 ILE 550 HD13 0.32 -0.01 0.05 -0.04 0.88 1.20 3h3cA1 ALA 551 H 0.04 0.42 0.05 -0.55 8.40 8.36 3h3cA1 ALA 551 HA 0.23 0.17 0.57 -0.75 4.34 4.55 3h3cA1 ALA 551 HB3 -0.33 0.03 -0.12 -0.04 1.41 0.95 3h3cA1 VAL 552 H 0.24 0.26 0.09 -0.55 8.24 8.28 3h3cA1 VAL 552 HA 0.06 0.09 0.34 -0.75 4.13 3.86 3h3cA1 VAL 552 HB 0.21 0.04 0.12 -0.04 2.12 2.45 3h3cA1 VAL 552 HG13 0.11 -0.01 -0.11 -0.04 0.97 0.91 3h3cA1 VAL 552 HG23 0.10 0.04 -0.14 -0.04 0.95 0.92 3h3cA1 ARG 553 H 0.04 0.12 -0.26 -0.55 8.46 7.81 3h3cA1 ARG 553 HA -0.07 -0.01 0.52 -0.75 4.34 4.03 3h3cA1 ARG 553 HB2 -0.01 0.00 0.05 -0.04 1.90 1.90 3h3cA1 ARG 553 HB3 -0.08 0.05 -0.07 -0.04 1.80 1.66 3h3cA1 ARG 553 HG2 -0.05 0.01 0.09 -0.04 1.67 1.67 3h3cA1 ARG 553 HG3 -0.06 -0.00 0.04 -0.04 1.67 1.61 3h3cA1 ARG 553 HD2 -0.09 0.01 -0.06 -0.04 3.22 3.03 3h3cA1 ARG 553 HD3 -0.08 0.01 -0.06 -0.04 3.22 3.05 3h3cA1 ASN 554 H 0.00 0.45 -0.40 -0.55 8.53 8.04 3h3cA1 ASN 554 HA 0.03 0.14 0.74 -0.75 4.76 4.91 3h3cA1 ASN 554 HB2 0.03 -0.10 -0.06 -0.04 2.88 2.71 3h3cA1 ASN 554 HB3 0.06 0.13 0.15 -0.04 2.79 3.09 3h3cA1 ASN 554 HD21 0.20 -0.14 -0.04 -0.04 7.03 7.01 3h3cA1 ASN 554 HD22 0.06 0.03 -0.01 -0.04 7.74 7.78 3h3cA1 ILE 555 H 0.00 0.33 -0.22 -0.55 8.25 7.81 3h3cA1 ILE 555 HA -0.02 0.19 0.93 -0.75 4.18 4.52 3h3cA1 ILE 555 HB -0.03 -0.06 0.08 -0.04 1.89 1.84 3h3cA1 ILE 555 HG12 -0.02 0.01 -0.07 -0.04 1.49 1.37 3h3cA1 ILE 555 HG13 0.01 0.10 -0.35 -0.04 1.21 0.93 3h3cA1 ILE 555 HG23 -0.10 0.01 -0.25 -0.04 0.93 0.55 3h3cA1 ILE 555 HD13 0.03 -0.02 -0.23 -0.04 0.88 0.62 3h3cA1 LEU 556 H -0.07 0.70 0.25 -0.55 8.37 8.70 3h3cA1 LEU 556 HA -0.00 0.21 0.72 -0.75 4.35 4.53 3h3cA1 LEU 556 HB2 -0.11 0.02 -0.01 -0.04 1.64 1.50 3h3cA1 LEU 556 HB3 0.07 0.03 -0.15 -0.04 1.64 1.55 3h3cA1 LEU 556 HG 0.28 -0.01 -0.08 -0.04 1.64 1.79 3h3cA1 LEU 556 HD13 0.10 0.02 -0.18 -0.04 0.93 0.83 3h3cA1 LEU 556 HD23 0.07 -0.03 -0.27 -0.04 0.89 0.61 3h3cA1 VAL 557 H -0.02 0.59 0.08 -0.55 8.24 8.34 3h3cA1 VAL 557 HA -0.29 0.13 0.78 -0.75 4.13 3.99 3h3cA1 VAL 557 HB -0.20 0.02 -0.12 -0.04 2.12 1.79 3h3cA1 VAL 557 HG13 -0.87 0.01 -0.29 -0.04 0.97 -0.22 3h3cA1 VAL 557 HG23 -0.42 -0.01 -0.25 -0.04 0.95 0.23 3h3cA1 ALA 558 H -0.21 0.52 0.29 -0.55 8.40 8.45 3h3cA1 ALA 558 HA 0.19 0.02 0.57 -0.75 4.34 4.37 3h3cA1 ALA 558 HB3 -0.12 0.00 -0.02 -0.04 1.41 1.23 3h3cA1 SER 559 H -0.15 0.51 0.22 -0.55 8.46 8.49 3h3cA1 SER 559 HA -0.17 0.18 0.53 -0.75 4.49 4.28 3h3cA1 SER 559 HB2 0.01 0.05 0.12 -0.04 3.95 4.08 3h3cA1 SER 559 HB3 0.03 0.10 -0.27 -0.04 3.93 3.76 3h3cA1 PRO 560 HA -0.12 0.11 0.44 -0.51 4.44 4.35 3h3cA1 PRO 560 HB2 0.03 0.02 -0.02 -0.04 2.28 2.27 3h3cA1 PRO 560 HB3 0.09 0.05 0.08 -0.04 2.02 2.20 3h3cA1 PRO 560 HG2 0.03 0.05 0.06 -0.04 2.03 2.13 3h3cA1 PRO 560 HG3 -0.08 0.07 0.05 -0.04 2.03 2.02 3h3cA1 PRO 560 HD2 -0.04 0.10 0.18 -0.04 3.68 3.88 3h3cA1 PRO 560 HD3 -0.31 0.16 0.15 -0.04 3.65 3.61 3h3cA1 GLU 561 H -0.01 0.03 -0.48 -0.55 8.60 7.60 3h3cA1 GLU 561 HA 0.12 0.22 0.81 -0.75 4.29 4.69 3h3cA1 GLU 561 HB2 0.03 -0.01 -0.02 -0.04 2.09 2.05 3h3cA1 GLU 561 HB3 0.04 0.02 0.13 -0.04 1.99 2.13 3h3cA1 GLU 561 HG2 0.04 0.09 -0.24 -0.04 2.34 2.19 3h3cA1 GLU 561 HG3 0.04 -0.03 -0.15 -0.04 2.34 2.15 3h3cA1 CYS 562 H -0.02 0.50 -0.19 -0.55 8.50 8.23 3h3cA1 CYS 562 HA 0.06 0.18 0.80 -0.75 4.58 4.87 3h3cA1 CYS 562 HB2 0.05 0.04 -0.21 -0.04 2.97 2.81 3h3cA1 CYS 562 HB3 -0.01 -0.16 0.02 -0.04 2.97 2.78 3h3cA1 VAL 563 H -0.08 0.21 0.15 -0.55 8.24 7.97 3h3cA1 VAL 563 HA -0.25 0.19 1.18 -0.75 4.13 4.50 3h3cA1 VAL 563 HB -0.23 -0.00 -0.03 -0.04 2.12 1.81 3h3cA1 VAL 563 HG13 -0.80 -0.01 -0.20 -0.04 0.97 -0.08 3h3cA1 VAL 563 HG23 -0.15 -0.01 -0.05 -0.04 0.95 0.71 3h3cA1 LYS 564 H -0.19 0.63 0.26 -0.55 8.42 8.57 3h3cA1 LYS 564 HA -0.02 0.22 0.76 -0.75 4.32 4.53 3h3cA1 LYS 564 HB2 -0.36 -0.11 -0.08 -0.04 1.87 1.28 3h3cA1 LYS 564 HB3 -0.16 0.00 -0.47 -0.04 1.79 1.12 3h3cA1 LYS 564 HG2 -0.28 -0.10 -0.79 -0.04 1.46 0.25 3h3cA1 LYS 564 HG3 -1.03 -0.06 -0.27 -0.04 1.46 0.06 3h3cA1 LYS 564 HD2 -0.16 -0.00 -0.44 -0.04 1.69 1.04 3h3cA1 LYS 564 HD3 -0.11 0.21 -0.23 -0.04 1.68 1.51 3h3cA1 LYS 564 HE2 -0.22 -0.11 -0.16 -0.04 2.99 2.46 3h3cA1 LYS 564 HE3 -0.07 -0.08 -0.12 -0.04 2.99 2.68 3h3cA1 LEU 565 H -0.01 0.72 0.23 -0.55 8.37 8.77 3h3cA1 LEU 565 HA -0.04 -0.02 0.63 -0.75 4.35 4.17 3h3cA1 LEU 565 HB2 -0.08 -0.05 0.21 -0.04 1.64 1.68 3h3cA1 LEU 565 HB3 -0.06 0.03 0.30 -0.04 1.64 1.88 3h3cA1 LEU 565 HG -0.21 0.31 -0.12 -0.04 1.64 1.58 3h3cA1 LEU 565 HD13 -0.24 -0.02 0.06 -0.04 0.93 0.68 3h3cA1 LEU 565 HD23 -0.41 -0.03 -0.04 -0.04 0.89 0.37 3h3cA1 GLY 566 H 0.03 0.52 0.46 -0.55 8.43 8.90 3h3cA1 GLY 566 HA2 0.10 -0.04 0.40 -0.51 4.01 3.96 3h3cA1 GLY 566 HA3 0.12 0.06 0.37 -0.51 4.01 4.05 3h3cA1 ASP 567 H 0.14 -0.01 0.11 -0.55 8.40 8.10 3h3cA1 ASP 567 HA 0.10 0.17 0.34 -0.75 4.63 4.49 3h3cA1 ASP 567 HB2 0.08 -0.01 0.01 -0.04 2.71 2.75 3h3cA1 ASP 567 HB3 0.06 0.10 0.02 -0.04 2.70 2.84 3h3cA1 PHE 568 H 0.22 0.00 0.10 -0.55 8.34 8.11 3h3cA1 PHE 568 HA -0.05 0.02 0.38 -0.75 4.62 4.23 3h3cA1 PHE 568 HB2 0.04 -0.05 0.13 -0.04 3.15 3.23 3h3cA1 PHE 568 HB3 0.00 0.01 0.03 -0.04 3.06 3.06 3h3cA1 PHE 568 HD2 -0.17 -0.02 -0.14 -0.04 7.28 6.91 3h3cA1 PHE 568 HE2 -0.77 0.03 -0.09 -0.04 7.38 6.51 3h3cA1 PHE 568 HZ -0.28 0.10 -0.11 -0.04 7.32 6.98 3h3cA1 GLY 569 H -1.00 0.14 0.16 -0.55 8.43 7.19 3h3cA1 GLY 569 HA2 -0.87 0.04 0.30 -0.51 4.01 2.96 3h3cA1 GLY 569 HA3 -0.67 0.10 0.39 -0.51 4.01 3.32 3h3cA1 LEU 570 H -0.45 0.36 -0.46 -0.55 8.37 7.27 3h3cA1 LEU 570 HA -0.37 0.24 0.46 -0.75 4.35 3.92 3h3cA1 LEU 570 HB2 -0.32 0.25 0.04 -0.04 1.64 1.56 3h3cA1 LEU 570 HB3 -0.13 -0.06 0.01 -0.04 1.64 1.42 3h3cA1 LEU 570 HG -0.05 -0.03 -0.03 -0.04 1.64 1.48 3h3cA1 LEU 570 HD13 -0.10 -0.03 -0.07 -0.04 0.93 0.69 3h3cA1 LEU 570 HD23 0.19 -0.00 -0.06 -0.04 0.89 0.98 3h3cA1 THR 585 HA 0.02 -0.03 0.12 -0.75 4.39 3.74 3h3cA1 THR 585 HB 0.03 -0.26 0.15 -0.04 4.32 4.20 3h3cA1 THR 585 HG23 0.02 0.01 0.04 -0.04 1.22 1.25 3h3cA1 ARG 586 H 0.03 0.05 0.06 -0.55 8.46 8.05 3h3cA1 ARG 586 HA 0.04 -0.06 0.34 -0.75 4.34 3.90 3h3cA1 ARG 586 HB2 0.04 -0.04 0.07 -0.04 1.90 1.92 3h3cA1 ARG 586 HB3 0.06 0.06 0.11 -0.04 1.80 1.99 3h3cA1 ARG 586 HG2 0.03 -0.01 0.01 -0.04 1.67 1.66 3h3cA1 ARG 586 HG3 0.04 0.05 -0.07 -0.04 1.67 1.65 3h3cA1 ARG 586 HD2 0.03 -0.02 0.05 -0.04 3.22 3.24 3h3cA1 ARG 586 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 3h3cA1 LEU 587 H 0.04 -0.01 -0.06 -0.55 8.37 7.79 3h3cA1 LEU 587 HA 0.03 0.26 0.42 -0.75 4.35 4.32 3h3cA1 LEU 587 HB2 0.05 -0.13 -0.12 -0.04 1.64 1.39 3h3cA1 LEU 587 HB3 0.05 0.08 -0.03 -0.04 1.64 1.70 3h3cA1 LEU 587 HG 0.02 0.04 -0.21 -0.04 1.64 1.45 3h3cA1 LEU 587 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.86 3h3cA1 LEU 587 HD23 0.02 0.02 -0.06 -0.04 0.89 0.84 3h3cA1 PRO 588 HA 0.21 0.10 0.59 -0.51 4.44 4.82 3h3cA1 PRO 588 HB2 0.07 -0.06 0.13 -0.04 2.28 2.38 3h3cA1 PRO 588 HB3 -0.27 0.05 0.06 -0.04 2.02 1.82 3h3cA1 PRO 588 HG2 0.13 0.03 0.04 -0.04 2.03 2.19 3h3cA1 PRO 588 HG3 -0.05 0.12 0.08 -0.04 2.03 2.14 3h3cA1 PRO 588 HD2 0.06 0.10 0.07 -0.04 3.68 3.87 3h3cA1 PRO 588 HD3 0.01 0.21 0.17 -0.04 3.65 4.00 3h3cA1 ILE 589 H 0.15 0.52 -0.25 -0.55 8.25 8.12 3h3cA1 ILE 589 HA 0.09 0.06 0.27 -0.75 4.18 3.84 3h3cA1 ILE 589 HB 0.06 -0.05 0.08 -0.04 1.89 1.93 3h3cA1 ILE 589 HG12 0.06 0.12 0.02 -0.04 1.49 1.64 3h3cA1 ILE 589 HG13 0.01 -0.04 0.00 -0.04 1.21 1.14 3h3cA1 ILE 589 HG23 -0.06 0.03 -0.13 -0.04 0.93 0.73 3h3cA1 ILE 589 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.80 3h3cA1 LYS 590 H 0.26 0.07 -0.25 -0.55 8.42 7.95 3h3cA1 LYS 590 HA -0.05 0.10 0.37 -0.75 4.32 3.99 3h3cA1 LYS 590 HB2 -0.28 -0.05 -0.04 -0.04 1.87 1.46 3h3cA1 LYS 590 HB3 -0.35 0.08 -0.08 -0.04 1.79 1.41 3h3cA1 LYS 590 HG2 -0.18 0.00 -0.13 -0.04 1.46 1.12 3h3cA1 LYS 590 HG3 -0.08 -0.16 -0.11 -0.04 1.46 1.07 3h3cA1 LYS 590 HD2 -0.00 -0.11 -0.08 -0.04 1.69 1.45 3h3cA1 LYS 590 HD3 -0.19 0.28 -0.14 -0.04 1.68 1.59 3h3cA1 LYS 590 HE2 -0.21 0.18 -0.17 -0.04 2.99 2.75 3h3cA1 LYS 590 HE3 -0.09 -0.27 -0.31 -0.04 2.99 2.28 3h3cA1 TRP 591 H 0.70 0.36 -0.39 -0.55 7.97 8.09 3h3cA1 TRP 591 HA 0.21 0.19 0.93 -0.75 4.62 5.20 3h3cA1 TRP 591 HB2 0.17 0.07 0.03 -0.04 3.23 3.46 3h3cA1 TRP 591 HB3 0.24 0.00 0.11 -0.04 3.23 3.54 3h3cA1 TRP 591 HD1 0.19 0.12 0.01 -0.04 7.22 7.49 3h3cA1 TRP 591 HE1 0.15 -0.12 0.00 -0.04 10.20 10.19 3h3cA1 TRP 591 HE3 0.09 -0.01 -0.15 -0.04 7.59 7.48 3h3cA1 TRP 591 HZ2 0.11 -0.03 -0.03 -0.04 7.44 7.45 3h3cA1 TRP 591 HZ3 0.06 -0.04 -0.06 -0.04 7.13 7.05 3h3cA1 TRP 591 HH2 0.08 0.01 -0.04 -0.04 7.19 7.20 3h3cA1 MET 592 H 0.23 0.37 -0.18 -0.55 8.47 8.35 3h3cA1 MET 592 HA 0.18 0.07 0.50 -0.75 4.52 4.51 3h3cA1 MET 592 HB2 0.04 0.07 0.03 -0.04 2.15 2.25 3h3cA1 MET 592 HB3 -0.03 -0.06 -0.07 -0.04 2.03 1.83 3h3cA1 MET 592 HG2 0.39 -0.02 -0.11 -0.04 2.63 2.86 3h3cA1 MET 592 HG3 0.30 0.08 -0.21 -0.04 2.56 2.68 3h3cA1 MET 592 HE3 0.05 0.00 -0.27 -0.04 2.10 1.84 3h3cA1 SER 593 H -0.43 0.07 0.18 -0.55 8.46 7.74 3h3cA1 SER 593 HA -2.78 0.23 0.48 -0.75 4.49 1.67 3h3cA1 SER 593 HB2 -0.65 0.08 0.15 -0.04 3.95 3.48 3h3cA1 SER 593 HB3 -0.47 0.12 0.25 -0.04 3.93 3.79 3h3cA1 PRO 594 HA -0.41 0.07 0.47 -0.51 4.44 4.06 3h3cA1 PRO 594 HB2 -0.69 0.03 0.11 -0.04 2.28 1.69 3h3cA1 PRO 594 HB3 -0.28 0.05 0.08 -0.04 2.02 1.83 3h3cA1 PRO 594 HG2 -0.44 0.13 0.08 -0.04 2.03 1.76 3h3cA1 PRO 594 HG3 -0.42 0.07 0.07 -0.04 2.03 1.71 3h3cA1 PRO 594 HD2 -1.08 0.14 0.22 -0.04 3.68 2.92 3h3cA1 PRO 594 HD3 -2.84 0.23 0.21 -0.04 3.65 1.22 3h3cA1 GLU 595 H -0.44 0.19 -0.15 -0.55 8.60 7.66 3h3cA1 GLU 595 HA -0.22 0.08 0.36 -0.75 4.29 3.76 3h3cA1 GLU 595 HB2 0.05 -0.00 0.06 -0.04 2.09 2.16 3h3cA1 GLU 595 HB3 -0.12 0.07 0.09 -0.04 1.99 1.99 3h3cA1 GLU 595 HG2 -0.23 0.09 -0.07 -0.04 2.34 2.09 3h3cA1 GLU 595 HG3 -0.11 -0.04 -0.06 -0.04 2.34 2.09 3h3cA1 SER 596 H -0.34 0.11 -0.33 -0.55 8.46 7.36 3h3cA1 SER 596 HA -0.07 0.13 0.40 -0.75 4.49 4.20 3h3cA1 SER 596 HB2 -0.19 0.11 0.03 -0.04 3.95 3.87 3h3cA1 SER 596 HB3 0.08 0.01 -0.08 -0.04 3.93 3.90 3h3cA1 ILE 597 H -0.26 0.45 -0.17 -0.55 8.25 7.71 3h3cA1 ILE 597 HA -0.10 0.03 0.40 -0.75 4.18 3.76 3h3cA1 ILE 597 HB -0.26 0.07 0.14 -0.04 1.89 1.80 3h3cA1 ILE 597 HG12 -0.09 -0.09 -0.01 -0.04 1.49 1.26 3h3cA1 ILE 597 HG13 -0.15 -0.02 -0.11 -0.04 1.21 0.88 3h3cA1 ILE 597 HG23 -0.15 -0.03 -0.09 -0.04 0.93 0.61 3h3cA1 ILE 597 HD13 -0.20 0.03 -0.11 -0.04 0.88 0.56 3h3cA1 ASN 598 H -0.42 0.63 -0.02 -0.55 8.53 8.17 3h3cA1 ASN 598 HA -0.37 0.08 0.45 -0.75 4.76 4.16 3h3cA1 ASN 598 HB2 -1.17 0.06 0.11 -0.04 2.88 1.83 3h3cA1 ASN 598 HB3 -1.72 -0.03 0.01 -0.04 2.79 1.01 3h3cA1 ASN 598 HD21 -0.16 -0.03 -0.01 -0.04 7.03 6.79 3h3cA1 ASN 598 HD22 -0.33 -0.02 -0.04 -0.04 7.74 7.31 3h3cA1 PHE 599 H -0.29 0.47 -0.07 -0.55 8.34 7.90 3h3cA1 PHE 599 HA -0.02 0.24 0.93 -0.75 4.62 5.01 3h3cA1 PHE 599 HB2 -0.05 -0.04 0.07 -0.04 3.15 3.09 3h3cA1 PHE 599 HB3 -0.03 -0.01 0.11 -0.04 3.06 3.09 3h3cA1 PHE 599 HD2 -0.05 0.06 -0.08 -0.04 7.28 7.17 3h3cA1 PHE 599 HE2 -0.03 -0.00 -0.05 -0.04 7.38 7.25 3h3cA1 PHE 599 HZ -0.00 -0.00 -0.04 -0.04 7.32 7.24 3h3cA1 ARG 600 H -0.02 0.36 -0.12 -0.55 8.46 8.13 3h3cA1 ARG 600 HA 0.06 0.16 0.35 -0.75 4.34 4.15 3h3cA1 ARG 600 HB2 0.06 0.14 0.03 -0.04 1.90 2.08 3h3cA1 ARG 600 HB3 0.05 -0.07 0.17 -0.04 1.80 1.91 3h3cA1 ARG 600 HG2 0.01 0.13 -0.03 -0.04 1.67 1.74 3h3cA1 ARG 600 HG3 0.03 -0.00 -0.30 -0.04 1.67 1.35 3h3cA1 ARG 600 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 3h3cA1 ARG 600 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 3h3cA1 ARG 601 H 0.08 0.12 -0.53 -0.55 8.46 7.58 3h3cA1 ARG 601 HA 0.07 0.12 0.55 -0.75 4.34 4.32 3h3cA1 ARG 601 HB2 0.03 -0.09 -0.13 -0.04 1.90 1.67 3h3cA1 ARG 601 HB3 0.02 -0.06 -0.13 -0.04 1.80 1.58 3h3cA1 ARG 601 HG2 0.08 0.14 -0.09 -0.04 1.67 1.76 3h3cA1 ARG 601 HG3 0.20 0.00 -0.04 -0.04 1.67 1.79 3h3cA1 ARG 601 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.16 3h3cA1 ARG 601 HD3 0.01 -0.07 -0.04 -0.04 3.22 3.09 3h3cA1 PHE 602 H 0.14 0.29 0.08 -0.55 8.34 8.29 3h3cA1 PHE 602 HA 0.01 0.03 0.78 -0.75 4.62 4.68 3h3cA1 PHE 602 HB2 -0.01 0.09 -0.18 -0.04 3.15 3.01 3h3cA1 PHE 602 HB3 -0.00 0.01 0.02 -0.04 3.06 3.05 3h3cA1 PHE 602 HD2 0.02 0.02 -0.18 -0.04 7.28 7.10 3h3cA1 PHE 602 HE2 0.08 0.02 -0.08 -0.04 7.38 7.35 3h3cA1 PHE 602 HZ 0.13 0.05 -0.06 -0.04 7.32 7.40 3h3cA1 THR 603 H -0.12 0.04 0.06 -0.55 8.28 7.71 3h3cA1 THR 603 HA 0.09 0.32 0.78 -0.75 4.39 4.83 3h3cA1 THR 603 HB 0.03 -0.03 0.20 -0.04 4.32 4.47 3h3cA1 THR 603 HG23 0.01 0.04 -0.19 -0.04 1.22 1.04 3h3cA1 THR 604 H 0.06 0.24 0.16 -0.55 8.28 8.19 3h3cA1 THR 604 HA 0.20 0.15 0.56 -0.75 4.39 4.55 3h3cA1 THR 604 HB 0.06 -0.01 0.18 -0.04 4.32 4.52 3h3cA1 THR 604 HG23 0.21 0.02 0.03 -0.04 1.22 1.44 3h3cA1 ALA 605 H 0.02 0.09 -0.04 -0.55 8.40 7.92 3h3cA1 ALA 605 HA -0.04 0.18 0.38 -0.75 4.34 4.11 3h3cA1 ALA 605 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 3h3cA1 SER 606 H -0.07 -0.03 -0.38 -0.55 8.46 7.43 3h3cA1 SER 606 HA -0.12 0.11 0.60 -0.75 4.49 4.32 3h3cA1 SER 606 HB2 -0.72 0.08 0.13 -0.04 3.95 3.39 3h3cA1 SER 606 HB3 -1.05 0.04 0.12 -0.04 3.93 2.99 3h3cA1 ASP 607 H 0.12 0.33 -0.15 -0.55 8.40 8.15 3h3cA1 ASP 607 HA 0.44 0.07 0.58 -0.75 4.63 4.97 3h3cA1 ASP 607 HB2 0.38 0.11 0.29 -0.04 2.71 3.46 3h3cA1 ASP 607 HB3 0.58 -0.03 0.01 -0.04 2.70 3.23 3h3cA1 VAL 608 H 0.06 0.43 -0.07 -0.55 8.24 8.11 3h3cA1 VAL 608 HA -0.20 -0.03 0.52 -0.75 4.13 3.67 3h3cA1 VAL 608 HB -0.09 0.20 0.20 -0.04 2.12 2.39 3h3cA1 VAL 608 HG13 -0.19 0.03 -0.09 -0.04 0.97 0.68 3h3cA1 VAL 608 HG23 -0.85 0.07 0.01 -0.04 0.95 0.14 3h3cA1 TRP 609 H 0.30 0.37 -0.10 -0.55 7.97 7.99 3h3cA1 TRP 609 HA 0.24 0.20 0.46 -0.75 4.62 4.77 3h3cA1 TRP 609 HB2 0.09 0.10 0.22 -0.04 3.23 3.59 3h3cA1 TRP 609 HB3 0.06 0.04 0.26 -0.04 3.23 3.55 3h3cA1 TRP 609 HD1 0.21 0.15 -0.58 -0.04 7.22 6.96 3h3cA1 TRP 609 HE1 -0.04 0.05 -0.40 -0.04 10.20 9.76 3h3cA1 TRP 609 HE3 0.11 0.15 0.01 -0.04 7.59 7.82 3h3cA1 TRP 609 HZ2 -0.21 -0.01 -0.05 -0.04 7.44 7.13 3h3cA1 TRP 609 HZ3 0.11 0.11 -0.34 -0.04 7.13 6.96 3h3cA1 TRP 609 HH2 -0.02 0.03 -0.01 -0.04 7.19 7.16 3h3cA1 MET 610 H 0.49 0.44 -0.06 -0.55 8.47 8.80 3h3cA1 MET 610 HA 0.63 0.21 0.39 -0.75 4.52 5.00 3h3cA1 MET 610 HB2 0.51 0.01 0.18 -0.04 2.15 2.80 3h3cA1 MET 610 HB3 0.48 -0.01 0.20 -0.04 2.03 2.65 3h3cA1 MET 610 HG2 0.42 0.06 -0.06 -0.04 2.63 3.00 3h3cA1 MET 610 HG3 0.54 0.08 0.08 -0.04 2.56 3.22 3h3cA1 MET 610 HE3 0.13 0.06 -0.10 -0.04 2.10 2.15 3h3cA1 PHE 611 H 0.50 0.68 -0.13 -0.55 8.34 8.84 3h3cA1 PHE 611 HA 0.24 -0.03 0.51 -0.75 4.62 4.59 3h3cA1 PHE 611 HB2 0.39 -0.03 0.10 -0.04 3.15 3.57 3h3cA1 PHE 611 HB3 0.29 0.13 0.18 -0.04 3.06 3.62 3h3cA1 PHE 611 HD2 0.09 0.05 -0.10 -0.04 7.28 7.28 3h3cA1 PHE 611 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.31 3h3cA1 PHE 611 HZ 0.06 0.05 -0.09 -0.04 7.32 7.29 3h3cA1 ALA 612 H 0.12 0.61 -0.18 -0.55 8.40 8.41 3h3cA1 ALA 612 HA -0.40 -0.06 0.55 -0.75 4.34 3.68 3h3cA1 ALA 612 HB3 -0.72 0.04 0.11 -0.04 1.41 0.79 3h3cA1 VAL 613 H 0.37 0.56 -0.08 -0.55 8.24 8.54 3h3cA1 VAL 613 HA 0.42 -0.00 0.53 -0.75 4.13 4.33 3h3cA1 VAL 613 HB 0.42 0.20 0.19 -0.04 2.12 2.88 3h3cA1 VAL 613 HG13 -0.25 -0.04 -0.02 -0.04 0.97 0.63 3h3cA1 VAL 613 HG23 0.22 0.06 -0.00 -0.04 0.95 1.19 3h3cA1 CYS 614 H 0.26 0.67 -0.08 -0.55 8.50 8.80 3h3cA1 CYS 614 HA 0.31 -0.11 0.52 -0.75 4.58 4.55 3h3cA1 CYS 614 HB2 0.27 0.31 0.00 -0.04 2.97 3.51 3h3cA1 CYS 614 HB3 0.03 0.22 0.11 -0.04 2.97 3.28 3h3cA1 MET 615 H -0.19 0.49 -0.23 -0.55 8.47 8.00 3h3cA1 MET 615 HA -0.10 -0.04 0.41 -0.75 4.52 4.04 3h3cA1 MET 615 HB2 -0.22 0.21 0.19 -0.04 2.15 2.29 3h3cA1 MET 615 HB3 -0.14 -0.07 -0.00 -0.04 2.03 1.77 3h3cA1 MET 615 HG2 -0.46 -0.09 0.02 -0.04 2.63 2.06 3h3cA1 MET 615 HG3 -1.28 0.23 0.02 -0.04 2.56 1.49 3h3cA1 MET 615 HE3 -0.06 -0.01 -0.03 -0.04 2.10 1.95 3h3cA1 TRP 616 H 0.29 0.62 -0.16 -0.55 7.97 8.18 3h3cA1 TRP 616 HA 0.06 -0.01 0.42 -0.75 4.62 4.34 3h3cA1 TRP 616 HB2 0.35 0.04 0.09 -0.04 3.23 3.67 3h3cA1 TRP 616 HB3 0.13 0.15 0.17 -0.04 3.23 3.64 3h3cA1 TRP 616 HD1 0.32 0.01 -0.09 -0.04 7.22 7.41 3h3cA1 TRP 616 HE1 0.06 0.51 -0.04 -0.04 10.20 10.68 3h3cA1 TRP 616 HE3 -0.03 0.11 -0.34 -0.04 7.59 7.29 3h3cA1 TRP 616 HZ2 0.19 0.00 -0.05 -0.04 7.44 7.54 3h3cA1 TRP 616 HZ3 0.02 0.09 -0.78 -0.04 7.13 6.42 3h3cA1 TRP 616 HH2 0.39 0.00 -0.17 -0.04 7.19 7.38 3h3cA1 GLU 617 H 0.37 0.56 -0.12 -0.55 8.60 8.86 3h3cA1 GLU 617 HA 0.08 0.10 0.37 -0.75 4.29 4.09 3h3cA1 GLU 617 HB2 0.22 0.04 0.07 -0.04 2.09 2.38 3h3cA1 GLU 617 HB3 0.22 -0.09 -0.03 -0.04 1.99 2.05 3h3cA1 GLU 617 HG2 0.38 0.16 0.05 -0.04 2.34 2.88 3h3cA1 GLU 617 HG3 0.39 0.25 0.06 -0.04 2.34 3.00 3h3cA1 ILE 618 H 0.03 0.58 -0.22 -0.55 8.25 8.09 3h3cA1 ILE 618 HA -0.02 -0.01 0.44 -0.75 4.18 3.84 3h3cA1 ILE 618 HB -0.02 0.13 0.16 -0.04 1.89 2.11 3h3cA1 ILE 618 HG12 0.07 -0.08 -0.06 -0.04 1.49 1.38 3h3cA1 ILE 618 HG13 0.06 0.22 0.01 -0.04 1.21 1.47 3h3cA1 ILE 618 HG23 0.04 -0.00 -0.10 -0.04 0.93 0.82 3h3cA1 ILE 618 HD13 0.07 -0.03 -0.19 -0.04 0.88 0.69 3h3cA1 LEU 619 H -0.17 0.73 -0.06 -0.55 8.37 8.32 3h3cA1 LEU 619 HA -0.40 0.04 0.39 -0.75 4.35 3.63 3h3cA1 LEU 619 HB2 -0.20 0.16 0.07 -0.04 1.64 1.62 3h3cA1 LEU 619 HB3 -0.23 -0.10 -0.04 -0.04 1.64 1.23 3h3cA1 LEU 619 HG -0.09 -0.05 -0.05 -0.04 1.64 1.41 3h3cA1 LEU 619 HD13 -0.15 -0.01 -0.10 -0.04 0.93 0.63 3h3cA1 LEU 619 HD23 -0.10 0.04 -0.09 -0.04 0.89 0.69 3h3cA1 SER 620 H -0.44 0.35 -0.52 -0.55 8.46 7.30 3h3cA1 SER 620 HA -0.32 0.08 0.82 -0.75 4.49 4.31 3h3cA1 SER 620 HB2 -0.63 -0.03 0.05 -0.04 3.95 3.30 3h3cA1 SER 620 HB3 -0.52 -0.08 0.14 -0.04 3.93 3.42 3h3cA1 PHE 621 H -0.50 0.48 -0.35 -0.55 8.34 7.43 3h3cA1 PHE 621 HA -0.00 0.04 0.27 -0.75 4.62 4.18 3h3cA1 PHE 621 HB2 -0.06 0.10 -0.25 -0.04 3.15 2.89 3h3cA1 PHE 621 HB3 -0.02 0.02 0.05 -0.04 3.06 3.06 3h3cA1 PHE 621 HD2 -0.04 -0.01 -0.13 -0.04 7.28 7.05 3h3cA1 PHE 621 HE2 -0.04 -0.08 -0.04 -0.04 7.38 7.18 3h3cA1 PHE 621 HZ -0.04 0.02 -0.06 -0.04 7.32 7.20 3h3cA1 GLY 622 H -0.02 0.74 -0.11 -0.55 8.43 8.49 3h3cA1 GLY 622 HA2 0.11 -0.11 0.19 -0.51 4.01 3.69 3h3cA1 GLY 622 HA3 0.11 0.10 0.45 -0.51 4.01 4.15 3h3cA1 LYS 623 H -0.02 0.22 -0.24 -0.55 8.42 7.83 3h3cA1 LYS 623 HA 0.08 0.05 0.55 -0.75 4.32 4.24 3h3cA1 LYS 623 HB2 0.01 -0.04 -0.06 -0.04 1.87 1.74 3h3cA1 LYS 623 HB3 0.23 -0.02 0.02 -0.04 1.79 1.98 3h3cA1 LYS 623 HG2 -0.04 -0.02 -0.01 -0.04 1.46 1.35 3h3cA1 LYS 623 HG3 -0.05 0.39 0.04 -0.04 1.46 1.80 3h3cA1 LYS 623 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 3h3cA1 LYS 623 HD3 0.01 -0.06 0.00 -0.04 1.68 1.59 3h3cA1 LYS 623 HE2 -0.01 -0.07 0.01 -0.04 2.99 2.88 3h3cA1 LYS 623 HE3 -0.04 0.01 -0.00 -0.04 2.99 2.92 3h3cA1 GLN 624 H 0.22 0.09 0.13 -0.55 8.47 8.36 3h3cA1 GLN 624 HA 0.20 0.11 0.58 -0.75 4.36 4.49 3h3cA1 GLN 624 HB2 0.21 -0.00 0.07 -0.04 2.15 2.38 3h3cA1 GLN 624 HB3 0.22 -0.07 0.08 -0.04 2.02 2.21 3h3cA1 GLN 624 HG2 -0.21 0.31 -0.26 -0.04 2.40 2.19 3h3cA1 GLN 624 HG3 0.12 -0.07 -0.02 -0.04 2.39 2.37 3h3cA1 GLN 624 HE21 0.17 -0.02 -0.02 -0.04 6.97 7.05 3h3cA1 GLN 624 HE22 0.33 -0.03 -0.03 -0.04 7.69 7.92 3h3cA1 PRO 625 HA -1.10 0.02 0.36 -0.51 4.44 3.22 3h3cA1 PRO 625 HB2 -0.83 0.16 -0.04 -0.04 2.28 1.53 3h3cA1 PRO 625 HB3 -0.82 0.05 0.07 -0.04 2.02 1.27 3h3cA1 PRO 625 HG2 -1.45 -0.07 -0.07 -0.04 2.03 0.40 3h3cA1 PRO 625 HG3 -1.83 0.06 -0.09 -0.04 2.03 0.12 3h3cA1 PRO 625 HD2 -0.51 0.01 0.17 -0.04 3.68 3.31 3h3cA1 PRO 625 HD3 -0.12 0.20 0.12 -0.04 3.65 3.81 3h3cA1 PHE 626 H -1.61 0.14 0.14 -0.55 8.34 6.46 3h3cA1 PHE 626 HA -3.11 -0.01 0.29 -0.75 4.62 1.04 3h3cA1 PHE 626 HB2 -0.69 0.17 -0.26 -0.04 3.15 2.33 3h3cA1 PHE 626 HB3 -0.89 -0.07 0.08 -0.04 3.06 2.14 3h3cA1 PHE 626 HD2 -0.73 0.05 -0.10 -0.04 7.28 6.45 3h3cA1 PHE 626 HE2 -0.25 0.08 -0.15 -0.04 7.38 7.02 3h3cA1 PHE 626 HZ -0.39 0.02 -0.08 -0.04 7.32 6.83 3h3cA1 PHE 627 H -0.47 0.25 -0.21 -0.55 8.34 7.35 3h3cA1 PHE 627 HA -0.09 0.10 0.26 -0.75 4.62 4.14 3h3cA1 PHE 627 HB2 0.11 -0.02 0.08 -0.04 3.15 3.28 3h3cA1 PHE 627 HB3 0.09 0.11 0.08 -0.04 3.06 3.30 3h3cA1 PHE 627 HD2 0.34 0.18 -0.15 -0.04 7.28 7.62 3h3cA1 PHE 627 HE2 0.39 0.01 -0.04 -0.04 7.38 7.70 3h3cA1 PHE 627 HZ 0.17 0.01 -0.02 -0.04 7.32 7.44 3h3cA1 TRP 628 H -0.84 -0.04 -0.49 -0.55 7.97 6.05 3h3cA1 TRP 628 HA 0.03 0.13 0.46 -0.75 4.62 4.49 3h3cA1 TRP 628 HB2 -0.10 0.01 0.09 -0.04 3.23 3.19 3h3cA1 TRP 628 HB3 -0.35 -0.01 0.01 -0.04 3.23 2.83 3h3cA1 TRP 628 HD1 -0.08 -0.00 -0.20 -0.04 7.22 6.90 3h3cA1 TRP 628 HE1 -0.01 0.03 -0.11 -0.04 10.20 10.07 3h3cA1 TRP 628 HE3 -2.60 0.01 -0.01 -0.04 7.59 4.95 3h3cA1 TRP 628 HZ2 -0.17 0.08 -0.06 -0.04 7.44 7.24 3h3cA1 TRP 628 HZ3 -0.34 0.08 0.04 -0.04 7.13 6.87 3h3cA1 TRP 628 HH2 -0.64 0.05 0.06 -0.04 7.19 6.63 3h3cA1 LEU 629 H -0.52 0.65 -0.37 -0.55 8.37 7.59 3h3cA1 LEU 629 HA -0.08 0.17 0.90 -0.75 4.35 4.58 3h3cA1 LEU 629 HB2 -0.41 0.08 -0.05 -0.04 1.64 1.21 3h3cA1 LEU 629 HB3 -0.22 -0.08 0.08 -0.04 1.64 1.38 3h3cA1 LEU 629 HG -0.76 -0.10 -0.26 -0.04 1.64 0.48 3h3cA1 LEU 629 HD13 -0.48 0.00 -0.16 -0.04 0.93 0.25 3h3cA1 LEU 629 HD23 0.04 0.03 -0.06 -0.04 0.89 0.85 3h3cA1 GLU 630 H -0.08 0.09 0.12 -0.55 8.60 8.19 3h3cA1 GLU 630 HA -0.04 0.21 0.70 -0.75 4.29 4.41 3h3cA1 GLU 630 HB2 -0.03 0.06 0.11 -0.04 2.09 2.18 3h3cA1 GLU 630 HB3 -0.04 -0.16 -0.04 -0.04 1.99 1.71 3h3cA1 GLU 630 HG2 -0.01 -0.04 0.10 -0.04 2.34 2.35 3h3cA1 GLU 630 HG3 0.00 0.11 0.03 -0.04 2.34 2.43 3h3cA1 ASN 631 H -0.03 0.20 0.11 -0.55 8.53 8.27 3h3cA1 ASN 631 HA -0.09 0.11 0.27 -0.75 4.76 4.30 3h3cA1 ASN 631 HB2 -0.01 -0.01 0.14 -0.04 2.88 2.96 3h3cA1 ASN 631 HB3 -0.02 0.04 -0.02 -0.04 2.79 2.76 3h3cA1 ASN 631 HD21 0.08 0.06 0.05 -0.04 7.03 7.17 3h3cA1 ASN 631 HD22 0.03 0.01 0.04 -0.04 7.74 7.78 3h3cA1 LYS 632 H -0.05 0.09 -0.16 -0.55 8.42 7.75 3h3cA1 LYS 632 HA -0.06 0.11 0.41 -0.75 4.32 4.02 3h3cA1 LYS 632 HB2 -0.04 0.05 0.08 -0.04 1.87 1.93 3h3cA1 LYS 632 HB3 -0.03 -0.02 0.09 -0.04 1.79 1.79 3h3cA1 LYS 632 HG2 -0.04 -0.10 -0.08 -0.04 1.46 1.20 3h3cA1 LYS 632 HG3 -0.04 0.05 -0.25 -0.04 1.46 1.17 3h3cA1 LYS 632 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 3h3cA1 LYS 632 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 3h3cA1 LYS 632 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 3h3cA1 LYS 632 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 3h3cA1 ASP 633 H -0.10 0.37 -0.44 -0.55 8.40 7.68 3h3cA1 ASP 633 HA -0.09 0.12 0.49 -0.75 4.63 4.39 3h3cA1 ASP 633 HB2 -0.14 0.10 0.04 -0.04 2.71 2.67 3h3cA1 ASP 633 HB3 -0.10 0.01 0.07 -0.04 2.70 2.64 3h3cA1 VAL 634 H -0.20 0.36 -0.23 -0.55 8.24 7.61 3h3cA1 VAL 634 HA -0.50 0.05 0.37 -0.75 4.13 3.29 3h3cA1 VAL 634 HB -0.24 0.06 0.07 -0.04 2.12 1.97 3h3cA1 VAL 634 HG13 -0.48 0.03 -0.18 -0.04 0.97 0.29 3h3cA1 VAL 634 HG23 -0.42 0.00 -0.10 -0.04 0.95 0.39 3h3cA1 ILE 635 H -0.17 0.21 -0.10 -0.55 8.25 7.64 3h3cA1 ILE 635 HA -0.17 0.06 0.28 -0.75 4.18 3.60 3h3cA1 ILE 635 HB -0.15 0.02 0.07 -0.04 1.89 1.80 3h3cA1 ILE 635 HG12 -0.15 0.03 -0.04 -0.04 1.49 1.30 3h3cA1 ILE 635 HG13 -0.10 -0.01 -0.11 -0.04 1.21 0.95 3h3cA1 ILE 635 HG23 -0.10 0.03 -0.03 -0.04 0.93 0.79 3h3cA1 ILE 635 HD13 -0.18 -0.00 0.06 -0.04 0.88 0.72 3h3cA1 GLY 636 H -0.12 0.16 -0.36 -0.55 8.43 7.57 3h3cA1 GLY 636 HA2 -0.07 0.03 0.29 -0.51 4.01 3.75 3h3cA1 GLY 636 HA3 -0.07 0.05 0.26 -0.51 4.01 3.73 3h3cA1 VAL 637 H -0.14 0.42 -0.11 -0.55 8.24 7.85 3h3cA1 VAL 637 HA -0.05 -0.00 0.48 -0.75 4.13 3.80 3h3cA1 VAL 637 HB -0.29 0.15 0.17 -0.04 2.12 2.11 3h3cA1 VAL 637 HG13 -0.07 -0.00 -0.25 -0.04 0.97 0.61 3h3cA1 VAL 637 HG23 -0.06 -0.01 0.01 -0.04 0.95 0.85 3h3cA1 LEU 638 H -0.16 0.53 -0.06 -0.55 8.37 8.13 3h3cA1 LEU 638 HA 0.05 0.22 0.48 -0.75 4.35 4.34 3h3cA1 LEU 638 HB2 -0.07 0.04 0.14 -0.04 1.64 1.72 3h3cA1 LEU 638 HB3 0.09 -0.04 0.03 -0.04 1.64 1.68 3h3cA1 LEU 638 HG -0.24 0.07 -0.06 -0.04 1.64 1.37 3h3cA1 LEU 638 HD13 -0.13 -0.02 -0.07 -0.04 0.93 0.67 3h3cA1 LEU 638 HD23 0.12 0.01 -0.02 -0.04 0.89 0.96 3h3cA1 GLU 639 H -0.03 0.64 -0.09 -0.55 8.60 8.57 3h3cA1 GLU 639 HA -0.04 -0.02 0.37 -0.75 4.29 3.84 3h3cA1 GLU 639 HB2 -0.04 0.10 0.14 -0.04 2.09 2.24 3h3cA1 GLU 639 HB3 -0.06 -0.06 0.08 -0.04 1.99 1.90 3h3cA1 GLU 639 HG2 -0.00 0.09 0.06 -0.04 2.34 2.45 3h3cA1 GLU 639 HG3 -0.03 -0.08 -0.04 -0.04 2.34 2.16 3h3cA1 LYS 640 H -0.03 0.34 -0.45 -0.55 8.42 7.72 3h3cA1 LYS 640 HA -0.03 0.02 0.59 -0.75 4.32 4.15 3h3cA1 LYS 640 HB2 -0.02 0.14 0.23 -0.04 1.87 2.18 3h3cA1 LYS 640 HB3 -0.00 -0.07 0.01 -0.04 1.79 1.69 3h3cA1 LYS 640 HG2 -0.01 -0.05 0.08 -0.04 1.46 1.45 3h3cA1 LYS 640 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.43 3h3cA1 LYS 640 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 3h3cA1 LYS 640 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.58 3h3cA1 LYS 640 HE2 -0.03 0.07 -0.02 -0.04 2.99 2.96 3h3cA1 LYS 640 HE3 -0.03 -0.04 -0.13 -0.04 2.99 2.75 3h3cA1 GLY 641 H 0.02 0.66 -0.22 -0.55 8.43 8.34 3h3cA1 GLY 641 HA2 0.07 0.01 0.33 -0.51 4.01 3.91 3h3cA1 GLY 641 HA3 0.03 0.04 0.65 -0.51 4.01 4.22 3h3cA1 ASP 642 H 0.04 0.26 -0.10 -0.55 8.40 8.05 3h3cA1 ASP 642 HA 0.06 0.08 0.57 -0.75 4.63 4.59 3h3cA1 ASP 642 HB2 0.03 0.11 0.00 -0.04 2.71 2.82 3h3cA1 ASP 642 HB3 0.09 -0.04 -0.05 -0.04 2.70 2.66 3h3cA1 ARG 643 H 0.08 0.23 0.13 -0.55 8.46 8.35 3h3cA1 ARG 643 HA -0.07 0.12 0.74 -0.75 4.34 4.37 3h3cA1 ARG 643 HB2 0.10 -0.02 -0.11 -0.04 1.90 1.83 3h3cA1 ARG 643 HB3 -0.17 0.01 -0.03 -0.04 1.80 1.57 3h3cA1 ARG 643 HG2 0.08 0.10 -0.51 -0.04 1.67 1.30 3h3cA1 ARG 643 HG3 0.13 -0.01 -0.13 -0.04 1.67 1.63 3h3cA1 ARG 643 HD2 -0.30 -0.08 -0.03 -0.04 3.22 2.77 3h3cA1 ARG 643 HD3 0.00 0.22 -0.10 -0.04 3.22 3.30 3h3cA1 LEU 644 H -0.77 0.12 0.07 -0.55 8.37 7.25 3h3cA1 LEU 644 HA -0.41 -0.01 0.45 -0.75 4.35 3.63 3h3cA1 LEU 644 HB2 -0.94 0.00 0.03 -0.04 1.64 0.70 3h3cA1 LEU 644 HB3 -1.60 0.09 0.00 -0.04 1.64 0.09 3h3cA1 LEU 644 HG -1.49 -0.02 0.07 -0.04 1.64 0.17 3h3cA1 LEU 644 HD13 -1.21 0.03 0.01 -0.04 0.93 -0.28 3h3cA1 LEU 644 HD23 -2.30 0.01 0.05 -0.04 0.89 -1.39 3h3cA1 PRO 645 HA 0.14 0.10 0.45 -0.51 4.44 4.61 3h3cA1 PRO 645 HB2 -0.01 0.07 0.01 -0.04 2.28 2.30 3h3cA1 PRO 645 HB3 -0.02 0.02 0.08 -0.04 2.02 2.07 3h3cA1 PRO 645 HG2 0.16 0.04 -0.06 -0.04 2.03 2.12 3h3cA1 PRO 645 HG3 -0.18 0.00 0.04 -0.04 2.03 1.85 3h3cA1 PRO 645 HD2 0.23 0.03 0.16 -0.04 3.68 4.05 3h3cA1 PRO 645 HD3 0.04 0.10 0.22 -0.04 3.65 3.98 3h3cA1 LYS 646 H -0.38 0.07 0.09 -0.55 8.42 7.65 3h3cA1 LYS 646 HA -0.43 0.09 0.32 -0.75 4.32 3.54 3h3cA1 LYS 646 HB2 -1.44 -0.04 0.07 -0.04 1.87 0.41 3h3cA1 LYS 646 HB3 -0.38 -0.04 0.07 -0.04 1.79 1.39 3h3cA1 LYS 646 HG2 -0.18 0.30 -0.27 -0.04 1.46 1.26 3h3cA1 LYS 646 HG3 -0.24 -0.09 -0.05 -0.04 1.46 1.04 3h3cA1 LYS 646 HD2 -0.03 -0.05 -0.24 -0.04 1.69 1.33 3h3cA1 LYS 646 HD3 -0.17 -0.10 -0.04 -0.04 1.68 1.33 3h3cA1 LYS 646 HE2 -0.04 -0.12 -0.02 -0.04 2.99 2.77 3h3cA1 LYS 646 HE3 -0.10 -0.10 -0.06 -0.04 2.99 2.69 3h3cA1 PRO 647 HA -0.13 0.04 0.56 -0.51 4.44 4.39 3h3cA1 PRO 647 HB2 -0.23 -0.08 -0.07 -0.04 2.28 1.86 3h3cA1 PRO 647 HB3 -0.37 0.09 -0.04 -0.04 2.02 1.65 3h3cA1 PRO 647 HG2 -0.55 0.03 -0.03 -0.04 2.03 1.44 3h3cA1 PRO 647 HG3 -1.02 0.09 0.00 -0.04 2.03 1.06 3h3cA1 PRO 647 HD2 -0.04 -0.00 0.14 -0.04 3.68 3.74 3h3cA1 PRO 647 HD3 0.23 0.25 0.19 -0.04 3.65 4.28 3h3cA1 ASP 648 H -0.07 0.14 0.15 -0.55 8.40 8.07 3h3cA1 ASP 648 HA -0.05 0.08 0.34 -0.75 4.63 4.25 3h3cA1 ASP 648 HB2 -0.02 0.00 0.16 -0.04 2.71 2.81 3h3cA1 ASP 648 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.75 3h3cA1 LEU 649 H -0.04 0.11 -0.23 -0.55 8.37 7.66 3h3cA1 LEU 649 HA -0.01 0.15 0.63 -0.75 4.35 4.35 3h3cA1 LEU 649 HB2 0.00 0.10 0.03 -0.04 1.64 1.73 3h3cA1 LEU 649 HB3 0.01 -0.07 0.12 -0.04 1.64 1.66 3h3cA1 LEU 649 HG 0.11 -0.02 -0.03 -0.04 1.64 1.65 3h3cA1 LEU 649 HD13 0.17 0.00 0.00 -0.04 0.93 1.07 3h3cA1 LEU 649 HD23 0.02 0.00 -0.16 -0.04 0.89 0.71 3h3cA1 CYS 650 H -0.08 0.42 -0.39 -0.55 8.50 7.90 3h3cA1 CYS 650 HA -0.06 0.06 0.67 -0.75 4.58 4.50 3h3cA1 CYS 650 HB2 -0.09 -0.04 0.03 -0.04 2.97 2.83 3h3cA1 CYS 650 HB3 -0.06 0.13 0.06 -0.04 2.97 3.06 3h3cA1 PRO 651 HA -0.00 0.19 0.52 -0.51 4.44 4.64 3h3cA1 PRO 651 HB2 0.00 -0.24 0.09 -0.04 2.28 2.09 3h3cA1 PRO 651 HB3 -0.00 0.06 0.12 -0.04 2.02 2.16 3h3cA1 PRO 651 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.06 3h3cA1 PRO 651 HG3 -0.02 0.13 0.09 -0.04 2.03 2.19 3h3cA1 PRO 651 HD2 -0.02 -0.01 0.22 -0.04 3.68 3.83 3h3cA1 PRO 651 HD3 -0.03 0.42 0.37 -0.04 3.65 4.36 3h3cA1 PRO 652 HA 0.10 0.10 0.46 -0.51 4.44 4.59 3h3cA1 PRO 652 HB2 0.03 -0.01 0.07 -0.04 2.28 2.33 3h3cA1 PRO 652 HB3 0.05 0.06 0.09 -0.04 2.02 2.17 3h3cA1 PRO 652 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 3h3cA1 PRO 652 HG3 0.01 0.12 0.10 -0.04 2.03 2.22 3h3cA1 PRO 652 HD2 0.01 0.05 0.24 -0.04 3.68 3.93 3h3cA1 PRO 652 HD3 -0.00 0.34 0.24 -0.04 3.65 4.18 3h3cA1 VAL 653 H 0.02 0.15 -0.20 -0.55 8.24 7.66 3h3cA1 VAL 653 HA 0.01 0.09 0.35 -0.75 4.13 3.83 3h3cA1 VAL 653 HB 0.01 0.03 0.06 -0.04 2.12 2.17 3h3cA1 VAL 653 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 3h3cA1 VAL 653 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89 3h3cA1 LEU 654 H 0.02 0.21 -0.38 -0.55 8.37 7.68 3h3cA1 LEU 654 HA -0.01 0.04 0.43 -0.75 4.35 4.06 3h3cA1 LEU 654 HB2 0.00 -0.07 0.07 -0.04 1.64 1.61 3h3cA1 LEU 654 HB3 0.02 0.20 0.09 -0.04 1.64 1.91 3h3cA1 LEU 654 HG -0.02 0.02 -0.17 -0.04 1.64 1.43 3h3cA1 LEU 654 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 3h3cA1 LEU 654 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.82 3h3cA1 TYR 655 H 0.13 0.52 -0.12 -0.55 8.29 8.27 3h3cA1 TYR 655 HA -0.06 0.03 0.45 -0.75 4.56 4.23 3h3cA1 TYR 655 HB2 0.02 0.06 -0.01 -0.04 3.06 3.09 3h3cA1 TYR 655 HB3 0.01 0.06 0.07 -0.04 2.98 3.08 3h3cA1 TYR 655 HD2 0.09 -0.01 -0.07 -0.04 7.15 7.12 3h3cA1 TYR 655 HE2 0.30 0.08 -0.16 -0.04 6.85 7.02 3h3cA1 THR 656 H 0.03 0.59 -0.15 -0.55 8.28 8.20 3h3cA1 THR 656 HA -0.17 0.03 0.46 -0.75 4.39 3.96 3h3cA1 THR 656 HB -0.03 0.09 0.09 -0.04 4.32 4.43 3h3cA1 THR 656 HG23 -0.05 -0.01 -0.07 -0.04 1.22 1.04 3h3cA1 LEU 657 H -0.09 0.46 -0.20 -0.55 8.37 7.99 3h3cA1 LEU 657 HA -0.14 -0.01 0.53 -0.75 4.35 3.98 3h3cA1 LEU 657 HB2 -0.07 0.13 0.21 -0.04 1.64 1.87 3h3cA1 LEU 657 HB3 -0.12 0.08 0.05 -0.04 1.64 1.60 3h3cA1 LEU 657 HG -0.05 -0.02 -0.04 -0.04 1.64 1.49 3h3cA1 LEU 657 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.84 3h3cA1 LEU 657 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.75 3h3cA1 MET 658 H -0.30 0.58 -0.05 -0.55 8.47 8.15 3h3cA1 MET 658 HA -0.78 -0.03 0.40 -0.75 4.52 3.35 3h3cA1 MET 658 HB2 -0.57 0.12 0.17 -0.04 2.15 1.84 3h3cA1 MET 658 HB3 -1.68 -0.01 -0.03 -0.04 2.03 0.27 3h3cA1 MET 658 HG2 -0.40 -0.02 0.04 -0.04 2.63 2.21 3h3cA1 MET 658 HG3 -0.23 0.06 0.01 -0.04 2.56 2.36 3h3cA1 MET 658 HE3 0.01 -0.03 -0.24 -0.04 2.10 1.80 3h3cA1 THR 659 H -0.57 0.61 -0.27 -0.55 8.28 7.51 3h3cA1 THR 659 HA -0.18 0.01 0.23 -0.75 4.39 3.70 3h3cA1 THR 659 HB -0.29 0.19 0.17 -0.04 4.32 4.36 3h3cA1 THR 659 HG23 -0.07 -0.02 -0.14 -0.04 1.22 0.94 3h3cA1 ARG 660 H -0.26 0.43 -0.24 -0.55 8.46 7.83 3h3cA1 ARG 660 HA -0.08 0.03 0.51 -0.75 4.34 4.04 3h3cA1 ARG 660 HB2 -0.15 0.10 0.18 -0.04 1.90 1.99 3h3cA1 ARG 660 HB3 -0.09 -0.03 0.07 -0.04 1.80 1.71 3h3cA1 ARG 660 HG2 -0.09 -0.01 0.01 -0.04 1.67 1.54 3h3cA1 ARG 660 HG3 -0.09 -0.01 0.02 -0.04 1.67 1.55 3h3cA1 ARG 660 HD2 -0.04 0.04 0.04 -0.04 3.22 3.22 3h3cA1 ARG 660 HD3 -0.04 -0.05 -0.00 -0.04 3.22 3.09 3h3cA1 CYS 661 H -0.39 0.46 -0.14 -0.55 8.50 7.88 3h3cA1 CYS 661 HA -0.15 -0.02 0.45 -0.75 4.58 4.10 3h3cA1 CYS 661 HB2 -0.79 0.17 0.14 -0.04 2.97 2.45 3h3cA1 CYS 661 HB3 -0.28 0.03 -0.04 -0.04 2.97 2.64 3h3cA1 TRP 662 H -0.33 0.31 -0.60 -0.55 7.97 6.79 3h3cA1 TRP 662 HA -0.82 0.09 0.71 -0.75 4.62 3.84 3h3cA1 TRP 662 HB2 -0.39 0.08 0.02 -0.04 3.23 2.89 3h3cA1 TRP 662 HB3 -0.76 -0.07 0.10 -0.04 3.23 2.47 3h3cA1 TRP 662 HD1 -2.01 0.04 -0.13 -0.04 7.22 5.08 3h3cA1 TRP 662 HE1 -0.61 0.02 -0.06 -0.04 10.20 9.51 3h3cA1 TRP 662 HE3 -0.30 0.02 -0.17 -0.04 7.59 7.11 3h3cA1 TRP 662 HZ2 -0.17 0.00 -0.41 -0.04 7.44 6.83 3h3cA1 TRP 662 HZ3 -0.02 0.11 -0.14 -0.04 7.13 7.04 3h3cA1 TRP 662 HH2 0.08 -0.00 -0.11 -0.04 7.19 7.12 3h3cA1 ASP 663 H 0.08 0.38 -0.50 -0.55 8.40 7.82 3h3cA1 ASP 663 HA 0.18 0.01 0.64 -0.75 4.63 4.70 3h3cA1 ASP 663 HB2 0.09 0.08 -0.03 -0.04 2.71 2.80 3h3cA1 ASP 663 HB3 0.12 -0.17 -0.03 -0.04 2.70 2.57 3h3cA1 TYR 664 H 0.33 0.14 0.15 -0.55 8.29 8.36 3h3cA1 TYR 664 HA 0.24 0.07 0.35 -0.75 4.56 4.47 3h3cA1 TYR 664 HB2 0.12 0.11 0.15 -0.04 3.06 3.40 3h3cA1 TYR 664 HB3 0.08 -0.09 0.09 -0.04 2.98 3.03 3h3cA1 TYR 664 HD2 0.05 0.03 -0.10 -0.04 7.15 7.09 3h3cA1 TYR 664 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.73 3h3cA1 ASP 665 H 0.22 0.06 -0.16 -0.55 8.40 7.97 3h3cA1 ASP 665 HA 0.05 0.12 0.59 -0.75 4.63 4.64 3h3cA1 ASP 665 HB2 0.14 0.04 0.08 -0.04 2.71 2.93 3h3cA1 ASP 665 HB3 0.09 0.01 0.11 -0.04 2.70 2.87 3h3cA1 PRO 666 HA 0.04 0.22 0.33 -0.51 4.44 4.52 3h3cA1 PRO 666 HB2 -0.02 -0.03 -0.01 -0.04 2.28 2.19 3h3cA1 PRO 666 HB3 -0.04 0.00 0.05 -0.04 2.02 1.99 3h3cA1 PRO 666 HG2 -0.02 0.00 0.09 -0.04 2.03 2.06 3h3cA1 PRO 666 HG3 -0.07 0.01 0.09 -0.04 2.03 2.02 3h3cA1 PRO 666 HD2 -0.01 0.03 0.26 -0.04 3.68 3.92 3h3cA1 PRO 666 HD3 -0.11 0.45 0.36 -0.04 3.65 4.31 3h3cA1 SER 667 H 0.01 0.08 -0.23 -0.55 8.46 7.78 3h3cA1 SER 667 HA 0.00 0.07 0.42 -0.75 4.49 4.23 3h3cA1 SER 667 HB2 0.02 0.05 -0.17 -0.04 3.95 3.80 3h3cA1 SER 667 HB3 0.01 0.01 0.05 -0.04 3.93 3.96 3h3cA1 ASP 668 H 0.03 0.33 -0.35 -0.55 8.40 7.86 3h3cA1 ASP 668 HA 0.01 0.10 0.67 -0.75 4.63 4.66 3h3cA1 ASP 668 HB2 0.05 0.08 0.08 -0.04 2.71 2.88 3h3cA1 ASP 668 HB3 0.03 0.02 0.05 -0.04 2.70 2.76 3h3cA1 ARG 669 H 0.02 0.13 -0.28 -0.55 8.46 7.77 3h3cA1 ARG 669 HA -0.02 0.21 0.47 -0.75 4.34 4.24 3h3cA1 ARG 669 HB2 -0.00 0.03 0.15 -0.04 1.90 2.03 3h3cA1 ARG 669 HB3 -0.04 -0.01 0.07 -0.04 1.80 1.78 3h3cA1 ARG 669 HG2 0.07 0.08 0.05 -0.04 1.67 1.83 3h3cA1 ARG 669 HG3 0.09 -0.04 -0.03 -0.04 1.67 1.65 3h3cA1 ARG 669 HD2 0.09 -0.16 0.10 -0.04 3.22 3.21 3h3cA1 ARG 669 HD3 0.22 0.09 0.13 -0.04 3.22 3.62 3h3cA1 PRO 670 HA -0.06 0.02 0.45 -0.51 4.44 4.34 3h3cA1 PRO 670 HB2 -0.11 0.01 -0.09 -0.04 2.28 2.04 3h3cA1 PRO 670 HB3 -0.06 -0.05 0.08 -0.04 2.02 1.94 3h3cA1 PRO 670 HG2 -0.11 0.03 -0.02 -0.04 2.03 1.89 3h3cA1 PRO 670 HG3 -0.07 0.04 0.03 -0.04 2.03 1.98 3h3cA1 PRO 670 HD2 -0.11 0.09 -0.02 -0.04 3.68 3.61 3h3cA1 PRO 670 HD3 -0.07 0.25 0.05 -0.04 3.65 3.84 3h3cA1 ARG 671 H -0.06 0.06 0.19 -0.55 8.46 8.09 3h3cA1 ARG 671 HA -0.14 0.24 0.82 -0.75 4.34 4.51 3h3cA1 ARG 671 HB2 -0.01 -0.12 0.12 -0.04 1.90 1.85 3h3cA1 ARG 671 HB3 0.01 -0.08 0.16 -0.04 1.80 1.84 3h3cA1 ARG 671 HG2 -0.03 0.11 0.04 -0.04 1.67 1.75 3h3cA1 ARG 671 HG3 -0.00 0.01 0.06 -0.04 1.67 1.70 3h3cA1 ARG 671 HD2 0.01 -0.07 0.08 -0.04 3.22 3.20 3h3cA1 ARG 671 HD3 -0.02 0.10 0.01 -0.04 3.22 3.26 3h3cA1 PHE 672 H 0.02 0.23 0.11 -0.55 8.34 8.14 3h3cA1 PHE 672 HA -0.11 0.11 0.41 -0.75 4.62 4.27 3h3cA1 PHE 672 HB2 -0.07 0.01 0.10 -0.04 3.15 3.14 3h3cA1 PHE 672 HB3 -0.12 0.06 -0.07 -0.04 3.06 2.89 3h3cA1 PHE 672 HD2 -0.22 -0.03 0.02 -0.04 7.28 7.00 3h3cA1 PHE 672 HE2 -0.36 0.01 -0.03 -0.04 7.38 6.96 3h3cA1 PHE 672 HZ 0.08 0.13 -0.41 -0.04 7.32 7.08 3h3cA1 THR 673 H 0.07 0.09 -0.19 -0.55 8.28 7.70 3h3cA1 THR 673 HA 0.04 0.14 0.46 -0.75 4.39 4.27 3h3cA1 THR 673 HB 0.03 0.06 0.01 -0.04 4.32 4.37 3h3cA1 THR 673 HG23 0.04 0.02 0.04 -0.04 1.22 1.27 3h3cA1 GLU 674 H 0.01 0.07 -0.16 -0.55 8.60 7.97 3h3cA1 GLU 674 HA 0.01 0.07 0.48 -0.75 4.29 4.09 3h3cA1 GLU 674 HB2 -0.03 0.12 0.09 -0.04 2.09 2.23 3h3cA1 GLU 674 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 3h3cA1 GLU 674 HG2 -0.01 0.06 0.05 -0.04 2.34 2.40 3h3cA1 GLU 674 HG3 -0.01 -0.13 0.10 -0.04 2.34 2.26 3h3cA1 LEU 675 H -0.01 0.45 -0.17 -0.55 8.37 8.09 3h3cA1 LEU 675 HA 0.01 0.01 0.37 -0.75 4.35 3.98 3h3cA1 LEU 675 HB2 0.01 0.07 0.06 -0.04 1.64 1.75 3h3cA1 LEU 675 HB3 0.06 -0.01 -0.07 -0.04 1.64 1.58 3h3cA1 LEU 675 HG -0.10 0.09 -0.11 -0.04 1.64 1.49 3h3cA1 LEU 675 HD13 -0.19 0.00 -0.14 -0.04 0.93 0.56 3h3cA1 LEU 675 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.79 3h3cA1 VAL 676 H 0.03 0.51 -0.26 -0.55 8.24 7.97 3h3cA1 VAL 676 HA 0.03 0.01 0.42 -0.75 4.13 3.83 3h3cA1 VAL 676 HB 0.03 0.18 0.16 -0.04 2.12 2.44 3h3cA1 VAL 676 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.86 3h3cA1 VAL 676 HG23 0.01 0.06 -0.05 -0.04 0.95 0.93 3h3cA1 CYS 677 H 0.02 0.38 -0.20 -0.55 8.50 8.16 3h3cA1 CYS 677 HA 0.03 0.01 0.41 -0.75 4.58 4.27 3h3cA1 CYS 677 HB2 0.01 0.17 0.22 -0.04 2.97 3.34 3h3cA1 CYS 677 HB3 0.02 -0.04 0.01 -0.04 2.97 2.91 3h3cA1 SER 678 H 0.02 0.58 0.03 -0.55 8.46 8.54 3h3cA1 SER 678 HA 0.02 0.01 0.50 -0.75 4.49 4.26 3h3cA1 SER 678 HB2 0.01 0.07 0.11 -0.04 3.95 4.11 3h3cA1 SER 678 HB3 0.00 -0.04 0.04 -0.04 3.93 3.90 3h3cA1 LEU 679 H 0.05 0.76 -0.15 -0.55 8.37 8.48 3h3cA1 LEU 679 HA 0.06 -0.03 0.37 -0.75 4.35 3.99 3h3cA1 LEU 679 HB2 0.07 0.14 0.13 -0.04 1.64 1.94 3h3cA1 LEU 679 HB3 0.08 -0.06 -0.03 -0.04 1.64 1.59 3h3cA1 LEU 679 HG 0.09 -0.01 -0.01 -0.04 1.64 1.67 3h3cA1 LEU 679 HD13 0.27 0.00 -0.19 -0.04 0.93 0.97 3h3cA1 LEU 679 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.88 3h3cA1 SER 680 H 0.05 0.76 -0.04 -0.55 8.46 8.69 3h3cA1 SER 680 HA 0.11 -0.00 0.58 -0.75 4.49 4.43 3h3cA1 SER 680 HB2 0.04 0.10 0.15 -0.04 3.95 4.21 3h3cA1 SER 680 HB3 0.05 0.16 0.17 -0.04 3.93 4.27 3h3cA1 ASP 681 H 0.05 0.51 -0.22 -0.55 8.40 8.19 3h3cA1 ASP 681 HA 0.03 0.01 0.40 -0.75 4.63 4.32 3h3cA1 ASP 681 HB2 0.02 0.17 0.19 -0.04 2.71 3.05 3h3cA1 ASP 681 HB3 0.01 -0.07 -0.02 -0.04 2.70 2.58 3h3cA1 VAL 682 H 0.04 0.60 0.04 -0.55 8.24 8.37 3h3cA1 VAL 682 HA 0.01 0.00 0.52 -0.75 4.13 3.91 3h3cA1 VAL 682 HB 0.05 0.08 0.14 -0.04 2.12 2.35 3h3cA1 VAL 682 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.87 3h3cA1 VAL 682 HG23 0.01 0.04 -0.02 -0.04 0.95 0.95 3h3cA1 TYR 683 H 0.15 0.74 -0.20 -0.55 8.29 8.44 3h3cA1 TYR 683 HA -0.02 -0.05 0.28 -0.75 4.56 4.03 3h3cA1 TYR 683 HB2 -0.00 0.01 0.05 -0.04 3.06 3.07 3h3cA1 TYR 683 HB3 0.00 0.14 0.21 -0.04 2.98 3.29 3h3cA1 TYR 683 HD2 -0.02 0.02 -0.02 -0.04 7.15 7.09 3h3cA1 TYR 683 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.77 3h3cA1 GLN 684 H 0.06 0.68 -0.09 -0.55 8.47 8.58 3h3cA1 GLN 684 HA -0.22 -0.01 0.39 -0.75 4.36 3.76 3h3cA1 GLN 684 HB2 0.01 0.10 0.18 -0.04 2.15 2.40 3h3cA1 GLN 684 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.92 3h3cA1 GLN 684 HG2 0.13 0.11 0.07 -0.04 2.40 2.66 3h3cA1 GLN 684 HG3 0.04 -0.04 0.01 -0.04 2.39 2.37 3h3cA1 GLN 684 HE21 -0.02 -0.01 0.03 -0.04 6.97 6.93 3h3cA1 GLN 684 HE22 -0.03 -0.00 0.06 -0.04 7.69 7.67 3h3cA1 MET 685 H -0.05 0.56 -0.22 -0.55 8.47 8.21 3h3cA1 MET 685 HA -0.06 -0.00 0.52 -0.75 4.52 4.23 3h3cA1 MET 685 HB2 -0.02 0.01 0.14 -0.04 2.15 2.23 3h3cA1 MET 685 HB3 -0.03 0.13 0.23 -0.04 2.03 2.32 3h3cA1 MET 685 HG2 -0.03 -0.01 -0.20 -0.04 2.63 2.35 3h3cA1 MET 685 HG3 -0.03 -0.04 0.06 -0.04 2.56 2.51 3h3cA1 MET 685 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 3h3cA1 GLU 686 H -0.11 0.70 0.01 -0.55 8.60 8.66 3h3cA1 GLU 686 HA -0.07 0.01 0.43 -0.75 4.29 3.91 3h3cA1 GLU 686 HB2 -0.11 0.12 0.14 -0.04 2.09 2.20 3h3cA1 GLU 686 HB3 -0.07 -0.13 -0.01 -0.04 1.99 1.73 3h3cA1 GLU 686 HG2 -0.03 0.12 0.04 -0.04 2.34 2.43 3h3cA1 GLU 686 HG3 -0.02 -0.03 -0.06 -0.04 2.34 2.19 3h3cA1 LYS 687 H -0.34 0.62 -0.15 -0.55 8.42 8.00 3h3cA1 LYS 687 HA -0.19 -0.02 0.50 -0.75 4.32 3.86 3h3cA1 LYS 687 HB2 -0.70 0.03 0.11 -0.04 1.87 1.27 3h3cA1 LYS 687 HB3 -0.30 0.15 0.18 -0.04 1.79 1.78 3h3cA1 LYS 687 HG2 -0.11 -0.03 -0.11 -0.04 1.46 1.17 3h3cA1 LYS 687 HG3 -0.15 -0.03 0.00 -0.04 1.46 1.24 3h3cA1 LYS 687 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 3h3cA1 LYS 687 HD3 -0.14 0.03 0.02 -0.04 1.68 1.55 3h3cA1 LYS 687 HE2 -0.06 0.03 -0.08 -0.04 2.99 2.84 3h3cA1 LYS 687 HE3 -0.05 -0.01 -0.11 -0.04 2.99 2.78 3h3cA1 ASP 688 H -0.12 0.57 -0.03 -0.55 8.40 8.27 3h3cA1 ASP 688 HA -0.05 -0.01 0.35 -0.75 4.63 4.17 3h3cA1 ASP 688 HB2 -0.06 0.10 0.24 -0.04 2.71 2.96 3h3cA1 ASP 688 HB3 -0.04 -0.05 0.02 -0.04 2.70 2.59 3h3cA1 ILE 689 H -0.06 0.64 -0.08 -0.55 8.25 8.20 3h3cA1 ILE 689 HA -0.03 -0.04 0.40 -0.75 4.18 3.76 3h3cA1 ILE 689 HB -0.05 0.09 0.18 -0.04 1.89 2.08 3h3cA1 ILE 689 HG12 -0.03 -0.06 0.06 -0.04 1.49 1.42 3h3cA1 ILE 689 HG13 -0.04 0.11 0.12 -0.04 1.21 1.36 3h3cA1 ILE 689 HG23 -0.03 -0.02 -0.06 -0.04 0.93 0.78 3h3cA1 ILE 689 HD13 -0.03 -0.04 -0.05 -0.04 0.88 0.72 3h3cA1 ALA 690 H -0.06 0.45 -0.21 -0.55 8.40 8.03 3h3cA1 ALA 690 HA -0.03 0.07 0.51 -0.75 4.34 4.13 3h3cA1 ALA 690 HB3 -0.04 -0.03 0.15 -0.04 1.41 1.45 3h3cA1 MET 691 H -0.04 0.47 -0.13 -0.55 8.47 8.22 3h3cA1 MET 691 HA -0.02 0.06 0.60 -0.75 4.52 4.40 3h3cA1 MET 691 HB2 -0.03 0.05 0.07 -0.04 2.15 2.20 3h3cA1 MET 691 HB3 -0.02 -0.08 0.11 -0.04 2.03 2.00 3h3cA1 MET 691 HG2 -0.04 0.10 -0.02 -0.04 2.63 2.63 3h3cA1 MET 691 HG3 -0.02 -0.08 -0.01 -0.04 2.56 2.40 3h3cA1 MET 691 HE3 -0.02 -0.02 -0.12 -0.04 2.10 1.90 3h3cA1 GLU 692 H -0.02 0.33 -0.47 -0.55 8.60 7.88 3h3cA1 GLU 692 HA -0.01 0.12 0.52 -0.75 4.29 4.16 3h3cA1 GLU 692 HB2 -0.01 -0.06 0.04 -0.04 2.09 2.03 3h3cA1 GLU 692 HB3 -0.02 -0.00 -0.33 -0.04 1.99 1.60 3h3cA1 GLU 692 HG2 -0.02 0.12 -0.07 -0.04 2.34 2.33 3h3cA1 GLU 692 HG3 -0.02 0.01 0.03 -0.04 2.34 2.33