============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 77 rings ring int. center anis. iso. TYR 17 0.840 71.040 -42.146 21.466 -99.200 -91.000 PHE 25 1.000 54.247 -57.791 22.026 -99.200 -91.000 TRP 31 1.040 51.787 -49.229 12.757 -99.200 -91.000 TRP6 31 1.020 50.455 -48.537 10.946 -99.200 -91.000 PHE 32 1.000 44.639 -55.340 17.752 -99.200 -91.000 PHE 40 1.000 32.659 -51.333 10.441 -99.200 -91.000 PHE 49 1.000 37.466 -53.629 -7.910 -99.200 -91.000 TRP 52 1.040 37.225 -62.400 -4.328 -99.200 -91.000 TRP6 52 1.020 39.162 -61.900 -5.593 -99.200 -91.000 PHE 70 1.000 63.584 -50.260 5.354 -99.200 -91.000 PHE 71 1.000 62.839 -47.011 1.173 -99.200 -91.000 TRP 79 1.040 69.424 -38.938 13.098 -99.200 -91.000 TRP6 79 1.020 71.641 -38.939 13.916 -99.200 -91.000 PHE 83 1.000 55.234 -34.266 9.273 -99.200 -91.000 PHE 90 1.000 58.274 -29.478 2.260 -99.200 -91.000 PHE 108 1.000 37.564 -35.188 6.204 -99.200 -91.000 TRP 109 1.040 41.011 -38.332 8.722 -99.200 -91.000 TRP6 109 1.020 39.341 -39.479 7.530 -99.200 -91.000 PHE 110 1.000 37.052 -33.750 17.584 -99.200 -91.000 PHE 112 1.000 33.874 -39.998 8.377 -99.200 -91.000 TRP 115 1.040 28.415 -37.907 10.793 -99.200 -91.000 TRP6 115 1.020 28.891 -40.034 9.913 -99.200 -91.000 PHE 131 1.000 15.430 -37.271 21.844 -99.200 -91.000 TRP 137 1.040 21.980 -36.345 20.296 -99.200 -91.000 TRP6 137 1.020 22.173 -36.224 22.644 -99.200 -91.000 PHE 141 1.000 31.391 -37.394 21.096 -99.200 -91.000 PHE 150 1.000 40.552 -26.909 27.784 -99.200 -91.000 TYR 151 0.840 40.828 -28.393 33.594 -99.200 -91.000 PHE 155 1.000 37.957 -43.117 36.558 -99.200 -91.000 TRP 158 1.040 42.225 -47.992 33.418 -99.200 -91.000 TRP6 158 1.020 40.782 -48.226 35.271 -99.200 -91.000 PHE 161 1.000 42.006 -52.700 28.596 -99.200 -91.000 TYR 171 0.840 27.655 -60.941 18.942 -99.200 -91.000 TYR 173 0.840 27.081 -66.685 15.771 -99.200 -91.000 PHE 194 1.000 42.434 -55.091 -6.445 -99.200 -91.000 PHE 200 1.000 41.153 -50.706 1.235 -99.200 -91.000 TRP 204 1.040 46.494 -47.702 6.291 -99.200 -91.000 TRP6 204 1.020 45.960 -47.680 8.593 -99.200 -91.000 HIS 212 0.900 59.130 -38.266 10.308 -99.200 -91.000 TYR 236 0.840 61.752 -50.700 16.132 -99.200 -91.000 TRP 241 1.040 52.769 -56.347 5.977 -99.200 -91.000 TRP6 241 1.020 52.130 -58.573 6.435 -99.200 -91.000 PHE 250 1.000 37.395 -52.775 13.177 -99.200 -91.000 PHE 252 1.000 34.448 -60.896 5.834 -99.200 -91.000 TRP 263 1.040 27.779 -46.053 3.377 -99.200 -91.000 TRP6 263 1.020 27.878 -44.247 4.891 -99.200 -91.000 PHE 283 1.000 26.323 -55.178 20.637 -99.200 -91.000 PHE 286 1.000 31.205 -51.564 24.931 -99.200 -91.000 TRP 292 1.040 33.786 -38.572 25.987 -99.200 -91.000 TRP6 292 1.020 34.476 -39.456 28.060 -99.200 -91.000 TYR 305 0.840 49.773 -29.387 22.737 -99.200 -91.000 PHE 311 1.000 48.415 -18.405 12.811 -99.200 -91.000 PHE 315 1.000 44.632 -19.150 17.365 -99.200 -91.000 PHE 317 1.000 46.083 -27.651 26.227 -99.200 -91.000 TRP 332 1.040 28.465 -34.842 8.286 -99.200 -91.000 TRP6 332 1.020 29.455 -33.427 9.881 -99.200 -91.000 PHE 334 1.000 35.113 -34.709 -0.041 -99.200 -91.000 PHE 341 1.000 35.374 -40.547 -6.629 -99.200 -91.000 TYR 359 0.840 67.340 -39.742 7.330 -99.200 -91.000 PHE 360 1.000 66.345 -43.619 3.609 -99.200 -91.000 HIS 370 0.900 73.834 -25.331 16.445 -99.200 -91.000 TYR 373 0.840 65.563 -28.804 17.749 -99.200 -91.000 TYR 379 0.840 68.934 -28.688 7.465 -99.200 -91.000 TYR 381 0.840 66.735 -25.080 2.366 -99.200 -91.000 TRP 382 1.040 65.820 -18.709 -2.292 -99.200 -91.000 TRP6 382 1.020 66.112 -20.987 -2.812 -99.200 -91.000 TRP 387 1.040 60.572 -19.489 -1.884 -99.200 -91.000 TRP6 387 1.020 58.246 -19.248 -1.633 -99.200 -91.000 TYR 393 0.840 53.064 -31.402 -2.769 -99.200 -91.000 PHE 401 1.000 46.199 -34.321 -11.328 -99.200 -91.000 PHE 407 1.000 51.045 -43.367 -2.693 -99.200 -91.000 HIS 418 0.900 64.039 -32.898 -2.427 -99.200 -91.000 TRP 423 1.040 68.995 -24.603 -9.594 -99.200 -91.000 TRP6 423 1.020 68.098 -23.028 -8.079 -99.200 -91.000 PHE 428 1.000 70.485 -20.864 0.699 -99.200 -91.000 PHE 431 1.000 75.939 -32.677 2.867 -99.200 -91.000 TYR 441 0.840 71.252 -30.672 19.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x79A1 ILE 6 HA 0.04 -0.10 0.23 -0.75 4.18 3.60 2x79A1 ILE 6 HB 0.02 -0.01 0.08 -0.04 1.89 1.94 2x79A1 ILE 6 HG12 0.04 -0.03 0.04 -0.04 1.49 1.50 2x79A1 ILE 6 HG13 0.05 -0.02 0.04 -0.04 1.21 1.23 2x79A1 ILE 6 HG23 0.02 0.00 -0.09 -0.04 0.93 0.81 2x79A1 ILE 6 HD13 0.04 -0.00 0.00 -0.04 0.88 0.88 2x79A1 GLU 7 H 0.02 0.10 0.12 -0.55 8.60 8.30 2x79A1 GLU 7 HA -0.04 0.22 0.65 -0.75 4.29 4.37 2x79A1 GLU 7 HB2 0.01 -0.04 -0.06 -0.04 2.09 1.96 2x79A1 GLU 7 HB3 -0.02 0.02 0.13 -0.04 1.99 2.08 2x79A1 GLU 7 HG2 0.02 0.03 -0.21 -0.04 2.34 2.14 2x79A1 GLU 7 HG3 0.05 -0.09 -0.37 -0.04 2.34 1.89 2x79A1 GLU 8 H -0.04 0.25 0.14 -0.55 8.60 8.41 2x79A1 GLU 8 HA -0.01 0.11 0.89 -0.75 4.29 4.53 2x79A1 GLU 8 HB2 -0.07 0.03 0.03 -0.04 2.09 2.04 2x79A1 GLU 8 HB3 -0.03 0.03 0.00 -0.04 1.99 1.95 2x79A1 GLU 8 HG2 -0.03 0.06 -0.09 -0.04 2.34 2.24 2x79A1 GLU 8 HG3 -0.08 -0.03 -0.43 -0.04 2.34 1.76 2x79A1 ALA 9 H -0.00 0.12 0.13 -0.55 8.40 8.10 2x79A1 ALA 9 HA -0.00 0.10 0.45 -0.75 4.34 4.13 2x79A1 ALA 9 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 2x79A1 ARG 10 H -0.00 0.06 0.15 -0.55 8.46 8.11 2x79A1 ARG 10 HA -0.00 -0.03 0.41 -0.75 4.34 3.95 2x79A1 ARG 10 HB2 0.00 -0.08 0.03 -0.04 1.90 1.81 2x79A1 ARG 10 HB3 -0.00 0.35 0.34 -0.04 1.80 2.44 2x79A1 ARG 10 HG2 -0.00 0.03 0.06 -0.04 1.67 1.71 2x79A1 ARG 10 HG3 0.00 -0.03 0.00 -0.04 1.67 1.60 2x79A1 ARG 10 HD2 0.00 -0.05 0.02 -0.04 3.22 3.15 2x79A1 ARG 10 HD3 0.00 0.03 0.06 -0.04 3.22 3.27 2x79A1 SER 11 H -0.02 0.05 0.15 -0.55 8.46 8.09 2x79A1 SER 11 HA -0.03 0.25 0.80 -0.75 4.49 4.75 2x79A1 SER 11 HB2 -0.05 0.09 0.01 -0.04 3.95 3.95 2x79A1 SER 11 HB3 -0.04 0.08 -0.02 -0.04 3.93 3.91 2x79A1 LEU 12 H -0.03 0.28 0.17 -0.55 8.37 8.23 2x79A1 LEU 12 HA -0.02 0.13 0.90 -0.75 4.35 4.61 2x79A1 LEU 12 HB2 -0.01 0.03 0.06 -0.04 1.64 1.68 2x79A1 LEU 12 HB3 -0.01 -0.00 -0.04 -0.04 1.64 1.55 2x79A1 LEU 12 HG -0.01 -0.04 -0.37 -0.04 1.64 1.18 2x79A1 LEU 12 HD13 0.00 0.00 -0.06 -0.04 0.93 0.83 2x79A1 LEU 12 HD23 -0.00 0.07 -0.22 -0.04 0.89 0.70 2x79A1 LEU 13 H -0.02 0.19 0.12 -0.55 8.37 8.11 2x79A1 LEU 13 HA -0.09 0.12 0.81 -0.75 4.35 4.44 2x79A1 LEU 13 HB2 -0.07 0.06 0.13 -0.04 1.64 1.72 2x79A1 LEU 13 HB3 -0.24 0.08 -0.01 -0.04 1.64 1.42 2x79A1 LEU 13 HG -0.06 -0.08 -0.16 -0.04 1.64 1.30 2x79A1 LEU 13 HD13 -0.12 0.10 -0.39 -0.04 0.93 0.47 2x79A1 LEU 13 HD23 -0.11 0.03 -0.37 -0.04 0.89 0.40 2x79A1 ASN 14 H -0.05 0.15 0.17 -0.55 8.53 8.25 2x79A1 ASN 14 HA 0.02 0.24 0.48 -0.75 4.76 4.74 2x79A1 ASN 14 HB2 -0.01 0.00 0.07 -0.04 2.88 2.89 2x79A1 ASN 14 HB3 0.00 0.02 0.09 -0.04 2.79 2.86 2x79A1 ASN 14 HD21 -0.00 -0.01 -0.10 -0.04 7.03 6.88 2x79A1 ASN 14 HD22 -0.01 0.04 -0.03 -0.04 7.74 7.70 2x79A1 PRO 15 HA 0.03 0.11 0.30 -0.51 4.44 4.38 2x79A1 PRO 15 HB2 -0.00 0.07 -0.02 -0.04 2.28 2.29 2x79A1 PRO 15 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 2x79A1 PRO 15 HG2 -0.00 0.01 0.05 -0.04 2.03 2.04 2x79A1 PRO 15 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2x79A1 PRO 15 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 2x79A1 PRO 15 HD3 0.02 0.18 0.18 -0.04 3.65 3.99 2x79A1 SER 16 H -0.02 0.02 -0.47 -0.55 8.46 7.45 2x79A1 SER 16 HA -0.07 0.12 0.52 -0.75 4.49 4.31 2x79A1 SER 16 HB2 -0.10 0.04 -0.03 -0.04 3.95 3.82 2x79A1 SER 16 HB3 -0.09 -0.01 0.06 -0.04 3.93 3.86 2x79A1 ASN 17 H -0.03 0.32 0.01 -0.55 8.53 8.27 2x79A1 ASN 17 HA -0.04 0.04 0.46 -0.75 4.76 4.47 2x79A1 ASN 17 HB2 -0.12 0.09 -0.05 -0.04 2.88 2.75 2x79A1 ASN 17 HB3 -0.13 -0.06 0.03 -0.04 2.79 2.58 2x79A1 ASN 17 HD21 -0.08 -0.00 0.04 -0.04 7.03 6.95 2x79A1 ASN 17 HD22 -0.09 0.10 0.11 -0.04 7.74 7.81 2x79A1 ALA 18 H 0.03 0.06 -0.73 -0.55 8.40 7.22 2x79A1 ALA 18 HA 0.18 -0.00 0.14 -0.75 4.34 3.91 2x79A1 ALA 18 HB3 0.04 -0.00 0.03 -0.04 1.41 1.44 2x79A1 PRO 19 HA 0.01 0.17 0.62 -0.51 4.44 4.74 2x79A1 PRO 19 HB2 -0.07 0.03 -0.04 -0.04 2.28 2.15 2x79A1 PRO 19 HB3 -0.06 0.12 0.07 -0.04 2.02 2.10 2x79A1 PRO 19 HG2 -0.50 -0.05 0.04 -0.04 2.03 1.48 2x79A1 PRO 19 HG3 -0.23 -0.00 0.04 -0.04 2.03 1.79 2x79A1 PRO 19 HD2 -0.09 0.07 0.17 -0.04 3.68 3.80 2x79A1 PRO 19 HD3 -0.01 0.03 0.13 -0.04 3.65 3.76 2x79A1 THR 20 H 0.00 0.29 0.19 -0.55 8.28 8.21 2x79A1 THR 20 HA -0.02 -0.02 0.53 -0.75 4.39 4.13 2x79A1 THR 20 HB -0.01 -0.05 0.08 -0.04 4.32 4.30 2x79A1 THR 20 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.10 2x79A1 ARG 21 H -0.04 0.03 0.18 -0.55 8.46 8.08 2x79A1 ARG 21 HA -0.27 0.25 0.84 -0.75 4.34 4.41 2x79A1 ARG 21 HB2 -0.02 -0.13 0.07 -0.04 1.90 1.77 2x79A1 ARG 21 HB3 -0.06 0.12 0.23 -0.04 1.80 2.05 2x79A1 ARG 21 HG2 -0.06 0.17 0.08 -0.04 1.67 1.82 2x79A1 ARG 21 HG3 -0.03 0.11 0.02 -0.04 1.67 1.73 2x79A1 ARG 21 HD2 -0.00 -0.10 -0.04 -0.04 3.22 3.03 2x79A1 ARG 21 HD3 0.00 -0.10 -0.30 -0.04 3.22 2.78 2x79A1 TYR 22 H -0.25 0.53 0.30 -0.55 8.29 8.31 2x79A1 TYR 22 HA 0.02 0.13 0.48 -0.75 4.56 4.43 2x79A1 TYR 22 HB2 0.02 -0.03 0.13 -0.04 3.06 3.13 2x79A1 TYR 22 HB3 0.01 -0.02 0.17 -0.04 2.98 3.10 2x79A1 TYR 22 HD2 0.01 -0.00 -0.04 -0.04 7.15 7.08 2x79A1 TYR 22 HE2 0.00 0.07 -0.03 -0.04 6.85 6.85 2x79A1 ALA 23 H 0.06 0.11 -0.26 -0.55 8.40 7.77 2x79A1 ALA 23 HA 0.07 0.16 0.66 -0.75 4.34 4.47 2x79A1 ALA 23 HB3 0.05 -0.01 0.11 -0.04 1.41 1.52 2x79A1 GLU 24 H 0.04 0.17 -0.56 -0.55 8.60 7.70 2x79A1 GLU 24 HA 0.02 0.15 0.85 -0.75 4.29 4.56 2x79A1 GLU 24 HB2 0.00 0.10 0.02 -0.04 2.09 2.17 2x79A1 GLU 24 HB3 0.01 0.01 -0.01 -0.04 1.99 1.96 2x79A1 GLU 24 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 2x79A1 GLU 24 HG3 0.01 -0.11 -0.65 -0.04 2.34 1.55 2x79A1 ARG 25 H 0.04 0.14 0.00 -0.55 8.46 8.09 2x79A1 ARG 25 HA 0.03 0.01 0.21 -0.75 4.34 3.84 2x79A1 ARG 25 HB2 0.07 -0.04 -0.12 -0.04 1.90 1.76 2x79A1 ARG 25 HB3 0.05 -0.10 -0.73 -0.04 1.80 0.98 2x79A1 ARG 25 HG2 0.07 0.04 0.08 -0.04 1.67 1.82 2x79A1 ARG 25 HG3 0.10 -0.02 -0.07 -0.04 1.67 1.64 2x79A1 ARG 25 HD2 0.02 -0.07 -0.31 -0.04 3.22 2.81 2x79A1 ARG 25 HD3 0.01 -0.05 -0.21 -0.04 3.22 2.93 2x79A1 SER 26 H 0.04 0.47 0.27 -0.55 8.46 8.69 2x79A1 SER 26 HA 0.05 0.05 0.60 -0.75 4.49 4.44 2x79A1 SER 26 HB2 0.04 -0.11 0.20 -0.04 3.95 4.03 2x79A1 SER 26 HB3 0.03 0.21 -0.15 -0.04 3.93 3.98 2x79A1 VAL 27 H 0.07 0.46 0.37 -0.55 8.24 8.58 2x79A1 VAL 27 HA 0.10 0.16 0.98 -0.75 4.13 4.62 2x79A1 VAL 27 HB 0.06 0.03 -0.08 -0.04 2.12 2.09 2x79A1 VAL 27 HG13 0.14 -0.02 -0.28 -0.04 0.97 0.76 2x79A1 VAL 27 HG23 0.05 0.03 -0.12 -0.04 0.95 0.87 2x79A1 GLY 28 H 0.12 0.22 0.10 -0.55 8.43 8.32 2x79A1 GLY 28 HA2 0.20 0.23 0.71 -0.51 4.01 4.64 2x79A1 GLY 28 HA3 0.10 0.02 0.35 -0.51 4.01 3.97 2x79A1 PRO 29 HA 0.17 0.09 0.17 -0.51 4.44 4.36 2x79A1 PRO 29 HB2 -0.14 0.02 -0.03 -0.04 2.28 2.08 2x79A1 PRO 29 HB3 -0.29 0.14 0.06 -0.04 2.02 1.89 2x79A1 PRO 29 HG2 -0.53 0.03 0.00 -0.04 2.03 1.48 2x79A1 PRO 29 HG3 -2.15 0.10 0.02 -0.04 2.03 -0.04 2x79A1 PRO 29 HD2 -0.11 0.07 0.16 -0.04 3.68 3.75 2x79A1 PRO 29 HD3 -0.12 0.24 0.27 -0.04 3.65 4.00 2x79A1 PHE 30 H 0.20 0.00 -0.58 -0.55 8.34 7.41 2x79A1 PHE 30 HA 0.02 0.22 0.76 -0.75 4.62 4.86 2x79A1 PHE 30 HB2 -0.01 0.01 0.06 -0.04 3.15 3.17 2x79A1 PHE 30 HB3 0.01 -0.06 0.10 -0.04 3.06 3.06 2x79A1 PHE 30 HD2 0.01 0.01 -0.31 -0.04 7.28 6.94 2x79A1 PHE 30 HE2 -0.01 0.00 -0.04 -0.04 7.38 7.29 2x79A1 PHE 30 HZ -0.03 0.01 -0.02 -0.04 7.32 7.24 2x79A1 SER 31 H 0.30 0.31 0.20 -0.55 8.46 8.73 2x79A1 SER 31 HA 0.29 0.08 0.52 -0.75 4.49 4.62 2x79A1 SER 31 HB2 0.18 -0.08 0.25 -0.04 3.95 4.26 2x79A1 SER 31 HB3 0.15 0.04 0.07 -0.04 3.93 4.15 2x79A1 LEU 32 H 0.19 0.33 -0.39 -0.55 8.37 7.95 2x79A1 LEU 32 HA 0.15 0.13 0.59 -0.75 4.35 4.46 2x79A1 LEU 32 HB2 0.19 0.04 -0.15 -0.04 1.64 1.67 2x79A1 LEU 32 HB3 0.30 -0.06 -0.27 -0.04 1.64 1.56 2x79A1 LEU 32 HG 0.28 0.09 -0.49 -0.04 1.64 1.48 2x79A1 LEU 32 HD13 0.29 -0.00 -0.08 -0.04 0.93 1.09 2x79A1 LEU 32 HD23 0.29 -0.01 -0.15 -0.04 0.89 0.98 2x79A1 ALA 33 H 0.08 0.13 -0.65 -0.55 8.40 7.41 2x79A1 ALA 33 HA 0.13 0.17 0.63 -0.75 4.34 4.51 2x79A1 ALA 33 HB3 -0.10 0.07 0.21 -0.04 1.41 1.54 2x79A1 ALA 34 H 0.03 0.13 -0.41 -0.55 8.40 7.61 2x79A1 ALA 34 HA 0.04 0.11 0.73 -0.75 4.34 4.47 2x79A1 ALA 34 HB3 0.04 0.05 0.12 -0.04 1.41 1.58 2x79A1 ILE 35 H 0.10 0.23 -0.24 -0.55 8.25 7.79 2x79A1 ILE 35 HA 0.00 0.08 0.55 -0.75 4.18 4.06 2x79A1 ILE 35 HB -0.02 0.08 -0.03 -0.04 1.89 1.88 2x79A1 ILE 35 HG12 0.02 -0.04 0.03 -0.04 1.49 1.46 2x79A1 ILE 35 HG13 0.07 0.13 0.18 -0.04 1.21 1.54 2x79A1 ILE 35 HG23 -0.11 -0.00 0.07 -0.04 0.93 0.84 2x79A1 ILE 35 HD13 0.05 -0.03 -0.02 -0.04 0.88 0.83 2x79A1 TRP 36 H 0.23 -0.02 -0.96 -0.55 7.97 6.68 2x79A1 TRP 36 HA -0.05 0.22 0.81 -0.75 4.62 4.84 2x79A1 TRP 36 HB2 -0.04 0.06 0.06 -0.04 3.23 3.27 2x79A1 TRP 36 HB3 -0.10 -0.05 0.02 -0.04 3.23 3.06 2x79A1 TRP 36 HD1 -0.02 0.15 -0.10 -0.04 7.22 7.21 2x79A1 TRP 36 HE1 -0.05 -0.07 -0.09 -0.04 10.20 9.95 2x79A1 TRP 36 HE3 -0.40 0.06 0.03 -0.04 7.59 7.23 2x79A1 TRP 36 HZ2 -0.11 -0.04 -0.12 -0.04 7.44 7.13 2x79A1 TRP 36 HZ3 -1.93 -0.02 -0.05 -0.04 7.13 5.09 2x79A1 TRP 36 HH2 -0.47 -0.06 -0.09 -0.04 7.19 6.53 2x79A1 PHE 37 H 0.29 0.03 -0.10 -0.55 8.34 8.00 2x79A1 PHE 37 HA 0.06 0.34 0.76 -0.75 4.62 5.03 2x79A1 PHE 37 HB2 0.00 0.05 0.25 -0.04 3.15 3.41 2x79A1 PHE 37 HB3 0.01 0.01 0.32 -0.04 3.06 3.36 2x79A1 PHE 37 HD2 0.02 0.02 0.06 -0.04 7.28 7.34 2x79A1 PHE 37 HE2 0.05 -0.02 -0.04 -0.04 7.38 7.32 2x79A1 PHE 37 HZ 0.07 -0.04 -0.06 -0.04 7.32 7.25 2x79A1 ALA 38 H 0.13 0.39 0.02 -0.55 8.40 8.40 2x79A1 ALA 38 HA -0.37 0.04 0.24 -0.75 4.34 3.50 2x79A1 ALA 38 HB3 0.01 0.00 0.13 -0.04 1.41 1.50 2x79A1 ALA 40 HA 0.83 -0.09 0.15 -0.75 4.34 4.48 2x79A1 ALA 40 HB3 0.16 0.00 0.04 -0.04 1.41 1.57 2x79A1 ILE 41 H -0.14 0.31 -0.90 -0.55 8.25 6.97 2x79A1 ILE 41 HA -0.80 0.07 0.74 -0.75 4.18 3.44 2x79A1 ILE 41 HB -0.29 0.01 0.04 -0.04 1.89 1.62 2x79A1 ILE 41 HG12 -0.19 -0.03 -0.23 -0.04 1.49 1.00 2x79A1 ILE 41 HG13 -0.37 0.35 -0.17 -0.04 1.21 0.97 2x79A1 ILE 41 HG23 -0.55 0.01 -0.03 -0.04 0.93 0.32 2x79A1 ILE 41 HD13 -0.22 -0.03 -0.17 -0.04 0.88 0.42 2x79A1 GLN 42 H -0.40 0.35 0.06 -0.55 8.47 7.93 2x79A1 GLN 42 HA -0.16 0.13 0.58 -0.75 4.36 4.16 2x79A1 GLN 42 HB2 -0.14 -0.05 0.09 -0.04 2.15 2.01 2x79A1 GLN 42 HB3 -0.18 0.22 -0.23 -0.04 2.02 1.78 2x79A1 GLN 42 HG2 -0.35 0.11 -0.12 -0.04 2.40 2.00 2x79A1 GLN 42 HG3 -0.32 -0.40 -0.26 -0.04 2.39 1.37 2x79A1 GLN 42 HE21 -0.34 0.03 -0.06 -0.04 6.97 6.55 2x79A1 GLN 42 HE22 -0.22 0.08 -0.11 -0.04 7.69 7.41 2x79A1 VAL 43 H 0.06 0.23 0.13 -0.55 8.24 8.11 2x79A1 VAL 43 HA 0.25 0.06 0.26 -0.75 4.13 3.95 2x79A1 VAL 43 HB 0.40 0.05 0.07 -0.04 2.12 2.59 2x79A1 VAL 43 HG13 0.49 0.00 0.11 -0.04 0.97 1.53 2x79A1 VAL 43 HG23 0.24 0.02 0.10 -0.04 0.95 1.27 2x79A1 ALA 44 H -0.14 0.11 -0.56 -0.55 8.40 7.26 2x79A1 ALA 44 HA -0.11 0.02 0.36 -0.75 4.34 3.86 2x79A1 ALA 44 HB3 -0.71 0.03 0.00 -0.04 1.41 0.69 2x79A1 ILE 45 H -0.07 0.46 -0.26 -0.55 8.25 7.83 2x79A1 ILE 45 HA -0.01 0.12 0.51 -0.75 4.18 4.05 2x79A1 ILE 45 HB -0.16 -0.00 -0.02 -0.04 1.89 1.67 2x79A1 ILE 45 HG12 0.20 0.01 -0.30 -0.04 1.49 1.36 2x79A1 ILE 45 HG13 0.19 -0.01 -0.02 -0.04 1.21 1.34 2x79A1 ILE 45 HG23 -0.08 0.27 0.04 -0.04 0.93 1.12 2x79A1 ILE 45 HD13 0.18 0.05 -0.01 -0.04 0.88 1.06 2x79A1 PHE 46 H 0.21 0.08 -0.04 -0.55 8.34 8.03 2x79A1 PHE 46 HA 0.22 0.23 0.46 -0.75 4.62 4.78 2x79A1 PHE 46 HB2 0.22 -0.13 0.18 -0.04 3.15 3.38 2x79A1 PHE 46 HB3 0.25 0.11 0.06 -0.04 3.06 3.43 2x79A1 PHE 46 HD2 0.20 -0.08 0.08 -0.04 7.28 7.44 2x79A1 PHE 46 HE2 0.12 0.07 -0.28 -0.04 7.38 7.24 2x79A1 PHE 46 HZ 0.04 0.08 -0.04 -0.04 7.32 7.36 2x79A1 ILE 47 H 0.33 0.26 -0.29 -0.55 8.25 8.00 2x79A1 ILE 47 HA 0.28 0.09 0.17 -0.75 4.18 3.97 2x79A1 ILE 47 HB 0.11 0.04 -0.03 -0.04 1.89 1.97 2x79A1 ILE 47 HG12 0.48 0.13 0.03 -0.04 1.49 2.09 2x79A1 ILE 47 HG13 0.40 0.37 0.15 -0.04 1.21 2.09 2x79A1 ILE 47 HG23 -0.15 -0.04 -0.12 -0.04 0.93 0.59 2x79A1 ILE 47 HD13 0.64 -0.06 -0.03 -0.04 0.88 1.39 2x79A1 ALA 48 H 0.05 0.28 -0.20 -0.55 8.40 7.97 2x79A1 ALA 48 HA -0.10 -0.05 0.33 -0.75 4.34 3.77 2x79A1 ALA 48 HB3 -0.25 0.03 0.05 -0.04 1.41 1.20 2x79A1 ALA 49 H 0.20 0.50 -0.26 -0.55 8.40 8.29 2x79A1 ALA 49 HA 0.31 -0.02 0.40 -0.75 4.34 4.28 2x79A1 ALA 49 HB3 0.30 0.02 0.13 -0.04 1.41 1.81 2x79A1 GLY 50 H 0.18 0.12 -0.44 -0.55 8.43 7.75 2x79A1 GLY 50 HA2 0.14 0.17 0.51 -0.51 4.01 4.32 2x79A1 GLY 50 HA3 0.21 -0.13 0.31 -0.51 4.01 3.88 2x79A1 GLN 51 H 0.05 0.42 0.00 -0.55 8.47 8.39 2x79A1 GLN 51 HA 0.06 0.02 0.09 -0.75 4.36 3.79 2x79A1 GLN 51 HB2 -0.05 0.03 0.13 -0.04 2.15 2.22 2x79A1 GLN 51 HB3 -0.05 -0.07 0.15 -0.04 2.02 2.02 2x79A1 GLN 51 HG2 -0.15 -0.06 0.04 -0.04 2.40 2.19 2x79A1 GLN 51 HG3 -0.15 0.18 0.11 -0.04 2.39 2.49 2x79A1 GLN 51 HE21 -0.63 0.03 -0.17 -0.04 6.97 6.16 2x79A1 GLN 51 HE22 -0.92 -0.14 -0.04 -0.04 7.69 6.55 2x79A1 THR 53 HA 0.06 0.16 0.40 -0.75 4.39 4.26 2x79A1 THR 53 HB 0.04 -0.08 0.24 -0.04 4.32 4.47 2x79A1 THR 53 HG23 0.06 0.10 0.27 -0.04 1.22 1.61 2x79A1 SER 54 H 0.02 0.57 1.78 -0.55 8.46 10.29 2x79A1 SER 54 HA -0.01 0.04 0.59 -0.75 4.49 4.36 2x79A1 SER 54 HB2 0.01 0.09 0.20 -0.04 3.95 4.21 2x79A1 SER 54 HB3 -0.03 -0.03 0.25 -0.04 3.93 4.08 2x79A1 SER 55 H -0.12 0.18 0.05 -0.55 8.46 8.02 2x79A1 SER 55 HA -0.29 0.17 0.47 -0.75 4.49 4.09 2x79A1 SER 55 HB2 -0.64 0.07 0.02 -0.04 3.95 3.36 2x79A1 SER 55 HB3 -0.90 -0.19 0.08 -0.04 3.93 2.87 2x79A1 PHE 56 H -0.05 0.24 -0.09 -0.55 8.34 7.88 2x79A1 PHE 56 HA -0.08 0.15 0.83 -0.75 4.62 4.76 2x79A1 PHE 56 HB2 -0.05 0.11 -0.10 -0.04 3.15 3.07 2x79A1 PHE 56 HB3 -0.24 -0.08 0.03 -0.04 3.06 2.72 2x79A1 PHE 56 HD2 -0.01 0.07 -0.07 -0.04 7.28 7.23 2x79A1 PHE 56 HE2 0.07 0.01 -0.09 -0.04 7.38 7.33 2x79A1 PHE 56 HZ 0.13 -0.12 -0.45 -0.04 7.32 6.84 2x79A1 GLN 57 H -0.12 0.01 0.04 -0.55 8.47 7.86 2x79A1 GLN 57 HA 0.01 0.39 0.60 -0.75 4.36 4.61 2x79A1 GLN 57 HB2 0.09 -0.17 0.06 -0.04 2.15 2.09 2x79A1 GLN 57 HB3 0.12 0.36 -0.31 -0.04 2.02 2.15 2x79A1 GLN 57 HG2 0.08 0.02 -0.03 -0.04 2.40 2.43 2x79A1 GLN 57 HG3 -0.03 -0.21 0.07 -0.04 2.39 2.18 2x79A1 GLN 57 HE21 0.27 -0.02 0.04 -0.04 6.97 7.22 2x79A1 GLN 57 HE22 0.32 -0.10 0.03 -0.04 7.69 7.91 2x79A1 VAL 58 H 0.09 0.42 0.29 -0.55 8.24 8.49 2x79A1 VAL 58 HA 0.06 0.12 0.22 -0.75 4.13 3.77 2x79A1 VAL 58 HB 0.23 0.09 -0.09 -0.04 2.12 2.31 2x79A1 VAL 58 HG13 0.08 -0.02 0.03 -0.04 0.97 1.01 2x79A1 VAL 58 HG23 0.05 0.05 0.24 -0.04 0.95 1.26 2x79A1 TRP 59 H -0.02 0.05 -0.43 -0.55 7.97 7.02 2x79A1 TRP 59 HA 0.11 0.21 0.82 -0.75 4.62 4.99 2x79A1 TRP 59 HB2 0.04 -0.03 0.01 -0.04 3.23 3.21 2x79A1 TRP 59 HB3 0.07 0.14 0.00 -0.04 3.23 3.40 2x79A1 TRP 59 HD1 0.06 0.19 0.01 -0.04 7.22 7.44 2x79A1 TRP 59 HE1 0.04 0.08 0.03 -0.04 10.20 10.30 2x79A1 TRP 59 HE3 -0.00 -0.02 -0.40 -0.04 7.59 7.12 2x79A1 TRP 59 HZ2 -0.02 0.02 0.02 -0.04 7.44 7.42 2x79A1 TRP 59 HZ3 -0.11 -0.01 -0.05 -0.04 7.13 6.91 2x79A1 TRP 59 HH2 -0.12 -0.02 -0.00 -0.04 7.19 7.00 2x79A1 GLN 60 H -1.72 0.17 -0.06 -0.55 8.47 6.31 2x79A1 GLN 60 HA -1.01 -0.00 0.40 -0.75 4.36 2.99 2x79A1 GLN 60 HB2 -0.83 0.23 0.15 -0.04 2.15 1.66 2x79A1 GLN 60 HB3 -0.56 0.01 -0.06 -0.04 2.02 1.37 2x79A1 GLN 60 HG2 -1.17 -0.03 0.06 -0.04 2.40 1.23 2x79A1 GLN 60 HG3 -3.54 -0.02 0.07 -0.04 2.39 -1.15 2x79A1 GLN 60 HE21 0.10 0.06 0.06 -0.04 6.97 7.15 2x79A1 GLN 60 HE22 -0.12 -0.03 0.04 -0.04 7.69 7.53 2x79A1 VAL 61 H -0.12 0.40 -0.40 -0.55 8.24 7.57 2x79A1 VAL 61 HA 0.08 0.03 0.51 -0.75 4.13 3.99 2x79A1 VAL 61 HB 0.10 0.14 -0.07 -0.04 2.12 2.24 2x79A1 VAL 61 HG13 0.24 0.03 0.04 -0.04 0.97 1.24 2x79A1 VAL 61 HG23 0.11 0.10 -0.08 -0.04 0.95 1.03 2x79A1 ILE 62 H 0.09 0.25 -0.40 -0.55 8.25 7.63 2x79A1 ILE 62 HA 0.02 0.09 0.69 -0.75 4.18 4.22 2x79A1 ILE 62 HB 0.19 0.06 0.17 -0.04 1.89 2.27 2x79A1 ILE 62 HG12 0.22 0.19 0.13 -0.04 1.49 1.99 2x79A1 ILE 62 HG13 0.24 -0.03 0.13 -0.04 1.21 1.51 2x79A1 ILE 62 HG23 0.06 -0.02 0.08 -0.04 0.93 1.01 2x79A1 ILE 62 HD13 0.24 -0.04 0.05 -0.04 0.88 1.09 2x79A1 VAL 63 H 0.11 0.35 -0.32 -0.55 8.24 7.82 2x79A1 VAL 63 HA 0.13 0.08 0.64 -0.75 4.13 4.23 2x79A1 VAL 63 HB 0.18 0.06 0.15 -0.04 2.12 2.47 2x79A1 VAL 63 HG13 0.30 -0.01 -0.16 -0.04 0.97 1.06 2x79A1 VAL 63 HG23 0.28 -0.01 -0.04 -0.04 0.95 1.14 2x79A1 ALA 64 H 0.16 0.61 0.06 -0.55 8.40 8.68 2x79A1 ALA 64 HA -0.12 -0.00 0.52 -0.75 4.34 3.98 2x79A1 ALA 64 HB3 -0.26 0.05 0.01 -0.04 1.41 1.16 2x79A1 ILE 65 H -0.27 0.51 -0.31 -0.55 8.25 7.63 2x79A1 ILE 65 HA -1.08 0.03 0.48 -0.75 4.18 2.85 2x79A1 ILE 65 HB -0.17 -0.01 0.25 -0.04 1.89 1.91 2x79A1 ILE 65 HG12 -0.55 -0.06 0.11 -0.04 1.49 0.95 2x79A1 ILE 65 HG13 -0.54 0.31 0.19 -0.04 1.21 1.13 2x79A1 ILE 65 HG23 -0.12 -0.03 -0.02 -0.04 0.93 0.71 2x79A1 ILE 65 HD13 0.01 -0.05 -0.03 -0.04 0.88 0.77 2x79A1 ALA 66 H -0.08 0.44 -0.10 -0.55 8.40 8.11 2x79A1 ALA 66 HA -0.11 0.05 0.38 -0.75 4.34 3.91 2x79A1 ALA 66 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 2x79A1 ALA 67 H -0.04 0.15 -1.00 -0.55 8.40 6.96 2x79A1 ALA 67 HA 0.06 -0.01 0.55 -0.75 4.34 4.18 2x79A1 ALA 67 HB3 0.01 0.04 0.13 -0.04 1.41 1.54 2x79A1 GLY 68 H -0.04 0.80 0.11 -0.55 8.43 8.74 2x79A1 GLY 68 HA2 0.04 0.02 0.54 -0.51 4.01 4.10 2x79A1 GLY 68 HA3 0.16 0.06 0.32 -0.51 4.01 4.03 2x79A1 CYS 69 H 0.03 0.48 0.01 -0.55 8.50 8.47 2x79A1 CYS 69 HA -0.21 -0.01 0.30 -0.75 4.58 3.90 2x79A1 CYS 69 HB2 -0.24 0.06 -0.00 -0.04 2.97 2.75 2x79A1 CYS 69 HB3 -0.45 0.03 0.04 -0.04 2.97 2.55 2x79A1 THR 70 H 0.06 0.28 -0.81 -0.55 8.28 7.27 2x79A1 THR 70 HA 0.36 0.02 0.56 -0.75 4.39 4.58 2x79A1 THR 70 HB 0.11 0.16 0.27 -0.04 4.32 4.83 2x79A1 THR 70 HG23 0.05 -0.04 -0.10 -0.04 1.22 1.09 2x79A1 ILE 71 H 0.04 0.65 0.14 -0.55 8.25 8.52 2x79A1 ILE 71 HA 0.02 -0.03 0.45 -0.75 4.18 3.87 2x79A1 ILE 71 HB 0.01 0.10 0.08 -0.04 1.89 2.04 2x79A1 ILE 71 HG12 0.03 -0.10 0.11 -0.04 1.49 1.48 2x79A1 ILE 71 HG13 0.02 0.45 0.26 -0.04 1.21 1.89 2x79A1 ILE 71 HG23 0.09 -0.04 0.06 -0.04 0.93 1.00 2x79A1 ILE 71 HD13 0.02 -0.03 0.04 -0.04 0.88 0.87 2x79A1 ALA 72 H 0.01 0.36 -0.73 -0.55 8.40 7.49 2x79A1 ALA 72 HA 0.03 -0.00 0.40 -0.75 4.34 4.02 2x79A1 ALA 72 HB3 -0.09 0.04 -0.02 -0.04 1.41 1.31 2x79A1 VAL 73 H 0.00 0.57 -0.01 -0.55 8.24 8.25 2x79A1 VAL 73 HA -0.09 0.05 0.74 -0.75 4.13 4.08 2x79A1 VAL 73 HB 0.19 0.12 0.24 -0.04 2.12 2.63 2x79A1 VAL 73 HG13 0.05 -0.02 0.03 -0.04 0.97 0.98 2x79A1 VAL 73 HG23 -0.07 0.00 0.06 -0.04 0.95 0.90 2x79A1 ILE 74 H 0.03 0.43 -0.18 -0.55 8.25 7.98 2x79A1 ILE 74 HA 0.05 0.01 0.50 -0.75 4.18 3.98 2x79A1 ILE 74 HB -0.01 0.19 0.13 -0.04 1.89 2.16 2x79A1 ILE 74 HG12 -0.04 -0.07 0.03 -0.04 1.49 1.38 2x79A1 ILE 74 HG13 0.00 0.42 0.12 -0.04 1.21 1.71 2x79A1 ILE 74 HG23 -0.11 -0.03 -0.05 -0.04 0.93 0.71 2x79A1 ILE 74 HD13 -0.03 -0.03 -0.02 -0.04 0.88 0.76 2x79A1 LEU 75 H 0.03 0.37 -0.25 -0.55 8.37 7.97 2x79A1 LEU 75 HA -0.07 0.08 0.68 -0.75 4.35 4.28 2x79A1 LEU 75 HB2 0.08 0.09 0.05 -0.04 1.64 1.82 2x79A1 LEU 75 HB3 0.06 -0.03 -0.02 -0.04 1.64 1.61 2x79A1 LEU 75 HG 0.11 0.22 0.04 -0.04 1.64 1.96 2x79A1 LEU 75 HD13 0.17 -0.02 -0.05 -0.04 0.93 1.00 2x79A1 LEU 75 HD23 -0.12 -0.04 -0.20 -0.04 0.89 0.48 2x79A1 LEU 76 H 0.06 0.33 -0.33 -0.55 8.37 7.89 2x79A1 LEU 76 HA 0.07 0.01 0.37 -0.75 4.35 4.05 2x79A1 LEU 76 HB2 -0.01 0.03 0.33 -0.04 1.64 1.95 2x79A1 LEU 76 HB3 0.01 -0.06 -0.01 -0.04 1.64 1.54 2x79A1 LEU 76 HG 0.03 0.08 0.07 -0.04 1.64 1.77 2x79A1 LEU 76 HD13 -0.48 -0.02 -0.10 -0.04 0.93 0.29 2x79A1 LEU 76 HD23 0.21 -0.02 -0.02 -0.04 0.89 1.02 2x79A1 PHE 77 H 0.26 0.68 -0.16 -0.55 8.34 8.57 2x79A1 PHE 77 HA 0.08 -0.02 0.31 -0.75 4.62 4.23 2x79A1 PHE 77 HB2 0.10 0.08 0.12 -0.04 3.15 3.42 2x79A1 PHE 77 HB3 0.37 0.06 0.10 -0.04 3.06 3.54 2x79A1 PHE 77 HD2 -0.20 0.02 -0.16 -0.04 7.28 6.90 2x79A1 PHE 77 HE2 -0.18 -0.05 -0.10 -0.04 7.38 7.00 2x79A1 PHE 77 HZ -0.05 -0.01 -0.02 -0.04 7.32 7.20 2x79A1 PHE 78 H 0.89 0.26 -0.21 -0.55 8.34 8.73 2x79A1 PHE 78 HA 0.02 -0.03 0.31 -0.75 4.62 4.17 2x79A1 PHE 78 HB2 -0.06 0.10 0.13 -0.04 3.15 3.28 2x79A1 PHE 78 HB3 -0.42 -0.02 0.00 -0.04 3.06 2.58 2x79A1 PHE 78 HD2 -0.17 -0.02 0.04 -0.04 7.28 7.09 2x79A1 PHE 78 HE2 -0.21 -0.03 0.00 -0.04 7.38 7.11 2x79A1 PHE 78 HZ -0.13 -0.05 -0.01 -0.04 7.32 7.09 2x79A1 THR 79 H 0.18 0.55 -0.10 -0.55 8.28 8.36 2x79A1 THR 79 HA 0.18 -0.00 0.34 -0.75 4.39 4.15 2x79A1 THR 79 HB 0.02 -0.01 0.07 -0.04 4.32 4.35 2x79A1 THR 79 HG23 0.09 0.09 0.05 -0.04 1.22 1.40 2x79A1 GLN 80 H 0.01 0.71 0.03 -0.55 8.47 8.67 2x79A1 GLN 80 HA -0.17 -0.10 0.30 -0.75 4.36 3.64 2x79A1 GLN 80 HB2 -0.08 -0.12 0.01 -0.04 2.15 1.92 2x79A1 GLN 80 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 2x79A1 GLN 80 HG2 -0.10 0.39 0.11 -0.04 2.40 2.76 2x79A1 GLN 80 HG3 -0.13 -0.14 -0.17 -0.04 2.39 1.91 2x79A1 GLN 80 HE21 0.03 -0.09 -0.25 -0.04 6.97 6.62 2x79A1 GLN 80 HE22 0.02 0.05 -0.20 -0.04 7.69 7.52 2x79A1 SER 81 H 0.05 0.45 -0.55 -0.55 8.46 7.85 2x79A1 SER 81 HA -0.05 -0.07 0.18 -0.75 4.49 3.80 2x79A1 SER 81 HB2 0.08 0.07 0.12 -0.04 3.95 4.19 2x79A1 SER 81 HB3 0.47 0.16 0.15 -0.04 3.93 4.66 2x79A1 ALA 82 H 0.02 0.34 -0.03 -0.55 8.40 8.19 2x79A1 ALA 82 HA -0.51 0.02 0.41 -0.75 4.34 3.51 2x79A1 ALA 82 HB3 -0.42 0.00 0.09 -0.04 1.41 1.04 2x79A1 ALA 83 H -0.02 0.26 -0.14 -0.55 8.40 7.96 2x79A1 ALA 83 HA 0.13 -0.09 0.32 -0.75 4.34 3.95 2x79A1 ALA 83 HB3 0.05 0.04 0.08 -0.04 1.41 1.54 2x79A1 ILE 84 H -0.08 0.50 -0.14 -0.55 8.25 7.99 2x79A1 ILE 84 HA -0.09 0.08 0.26 -0.75 4.18 3.68 2x79A1 ILE 84 HB -0.13 -0.02 -0.00 -0.04 1.89 1.70 2x79A1 ILE 84 HG12 -0.17 -0.07 -0.04 -0.04 1.49 1.18 2x79A1 ILE 84 HG13 -0.12 0.16 -0.26 -0.04 1.21 0.95 2x79A1 ILE 84 HG23 -0.25 -0.01 -0.08 -0.04 0.93 0.56 2x79A1 ILE 84 HD13 -0.29 -0.03 -0.09 -0.04 0.88 0.44 2x79A1 ARG 85 H -0.13 0.55 -0.06 -0.55 8.46 8.26 2x79A1 ARG 85 HA -0.29 -0.09 0.23 -0.75 4.34 3.43 2x79A1 ARG 85 HB2 -0.25 0.12 0.14 -0.04 1.90 1.87 2x79A1 ARG 85 HB3 -0.93 0.03 0.09 -0.04 1.80 0.95 2x79A1 ARG 85 HG2 -0.39 -0.08 0.02 -0.04 1.67 1.18 2x79A1 ARG 85 HG3 -0.59 -0.02 -0.01 -0.04 1.67 1.01 2x79A1 ARG 85 HD2 -2.67 -0.05 -0.12 -0.04 3.22 0.34 2x79A1 ARG 85 HD3 -0.95 0.11 -0.02 -0.04 3.22 2.32 2x79A1 TRP 86 H 0.03 0.33 -0.31 -0.55 7.97 7.47 2x79A1 TRP 86 HA 0.03 0.09 0.65 -0.75 4.62 4.64 2x79A1 TRP 86 HB2 -0.02 0.01 -0.03 -0.04 3.23 3.15 2x79A1 TRP 86 HB3 -0.01 -0.06 -0.09 -0.04 3.23 3.02 2x79A1 TRP 86 HD1 -0.07 0.12 0.03 -0.04 7.22 7.26 2x79A1 TRP 86 HE1 0.25 0.05 -0.03 -0.04 10.20 10.43 2x79A1 TRP 86 HE3 0.07 0.08 -0.05 -0.04 7.59 7.64 2x79A1 TRP 86 HZ2 0.11 0.09 0.05 -0.04 7.44 7.65 2x79A1 TRP 86 HZ3 0.12 -0.10 -0.09 -0.04 7.13 7.01 2x79A1 TRP 86 HH2 0.09 -0.06 0.02 -0.04 7.19 7.19 2x79A1 GLY 87 H 0.14 0.29 0.14 -0.55 8.43 8.46 2x79A1 GLY 87 HA2 0.04 0.01 0.44 -0.51 4.01 3.99 2x79A1 GLY 87 HA3 0.03 0.25 0.85 -0.51 4.01 4.63 2x79A1 ILE 88 H 0.09 0.22 0.24 -0.55 8.25 8.26 2x79A1 ILE 88 HA 0.05 0.22 0.85 -0.75 4.18 4.56 2x79A1 ILE 88 HB 0.03 -0.06 -0.02 -0.04 1.89 1.80 2x79A1 ILE 88 HG12 0.14 -0.07 -0.07 -0.04 1.49 1.44 2x79A1 ILE 88 HG13 0.13 0.06 -0.12 -0.04 1.21 1.23 2x79A1 ILE 88 HG23 0.05 0.00 -0.38 -0.04 0.93 0.56 2x79A1 ILE 88 HD13 0.02 -0.02 -0.18 -0.04 0.88 0.65 2x79A1 ASN 89 H 0.03 0.24 0.10 -0.55 8.53 8.36 2x79A1 ASN 89 HA 0.07 0.22 0.43 -0.75 4.76 4.72 2x79A1 ASN 89 HB2 -0.03 0.13 0.12 -0.04 2.88 3.05 2x79A1 ASN 89 HB3 -0.03 -0.45 0.09 -0.04 2.79 2.35 2x79A1 ASN 89 HD21 -0.06 0.12 -0.04 -0.04 7.03 7.01 2x79A1 ASN 89 HD22 -0.06 -0.11 -0.01 -0.04 7.74 7.51 2x79A1 PHE 90 H 0.19 0.23 0.06 -0.55 8.34 8.27 2x79A1 PHE 90 HA -0.29 0.18 0.74 -0.75 4.62 4.49 2x79A1 PHE 90 HB2 0.12 -0.03 0.08 -0.04 3.15 3.27 2x79A1 PHE 90 HB3 0.03 0.02 0.06 -0.04 3.06 3.13 2x79A1 PHE 90 HD2 -0.13 -0.01 -0.01 -0.04 7.28 7.10 2x79A1 PHE 90 HE2 0.03 0.02 -0.14 -0.04 7.38 7.25 2x79A1 PHE 90 HZ 0.07 -0.02 -0.17 -0.04 7.32 7.16 2x79A1 THR 91 H -0.07 0.09 -0.04 -0.55 8.28 7.71 2x79A1 THR 91 HA -0.42 0.11 0.29 -0.75 4.39 3.62 2x79A1 THR 91 HB -0.14 0.06 -0.13 -0.04 4.32 4.07 2x79A1 THR 91 HG23 -0.15 0.02 -0.02 -0.04 1.22 1.03 2x79A1 VAL 92 H -0.12 -0.06 -0.80 -0.55 8.24 6.72 2x79A1 VAL 92 HA -0.18 0.20 0.51 -0.75 4.13 3.91 2x79A1 VAL 92 HB -0.03 0.00 0.04 -0.04 2.12 2.08 2x79A1 VAL 92 HG13 0.01 0.03 -0.19 -0.04 0.97 0.78 2x79A1 VAL 92 HG23 -0.08 0.05 -0.01 -0.04 0.95 0.87 2x79A1 ALA 93 H -0.14 0.34 -0.16 -0.55 8.40 7.90 2x79A1 ALA 93 HA -0.13 0.09 0.47 -0.75 4.34 4.02 2x79A1 ALA 93 HB3 -0.25 0.01 0.04 -0.04 1.41 1.17 2x79A1 ALA 94 H -0.22 0.33 -0.43 -0.55 8.40 7.54 2x79A1 ALA 94 HA 0.10 0.03 0.35 -0.75 4.34 4.07 2x79A1 ALA 94 HB3 -0.38 0.03 0.02 -0.04 1.41 1.03 2x79A1 ARG 95 H -0.13 0.16 -1.07 -0.55 8.46 6.88 2x79A1 ARG 95 HA -0.03 0.23 0.20 -0.75 4.34 3.99 2x79A1 ARG 95 HB2 -0.16 0.16 0.05 -0.04 1.90 1.91 2x79A1 ARG 95 HB3 -0.10 -0.11 -0.04 -0.04 1.80 1.50 2x79A1 ARG 95 HG2 -0.10 -0.06 0.01 -0.04 1.67 1.48 2x79A1 ARG 95 HG3 -0.14 -0.05 -0.17 -0.04 1.67 1.27 2x79A1 ARG 95 HD2 -0.18 0.13 0.11 -0.04 3.22 3.24 2x79A1 ARG 95 HD3 -0.15 -0.07 0.05 -0.04 3.22 3.01 2x79A1 PRO 97 HA -0.09 -0.07 0.28 -0.51 4.44 4.05 2x79A1 PRO 97 HB2 -0.99 -0.08 -0.05 -0.04 2.28 1.11 2x79A1 PRO 97 HB3 -0.48 0.05 0.09 -0.04 2.02 1.64 2x79A1 PRO 97 HG2 -0.91 -0.02 0.10 -0.04 2.03 1.15 2x79A1 PRO 97 HG3 -0.38 0.01 0.02 -0.04 2.03 1.64 2x79A1 PRO 97 HD2 -0.14 0.12 0.09 -0.04 3.68 3.71 2x79A1 PRO 97 HD3 -0.12 -0.05 0.03 -0.04 3.65 3.46 2x79A1 PHE 98 H -0.33 0.34 -0.10 -0.55 8.34 7.70 2x79A1 PHE 98 HA -0.17 -0.03 0.84 -0.75 4.62 4.50 2x79A1 PHE 98 HB2 -0.11 0.16 0.01 -0.04 3.15 3.16 2x79A1 PHE 98 HB3 -0.16 -0.04 0.04 -0.04 3.06 2.86 2x79A1 PHE 98 HD2 -0.08 0.13 0.03 -0.04 7.28 7.32 2x79A1 PHE 98 HE2 0.03 0.04 -0.10 -0.04 7.38 7.31 2x79A1 PHE 98 HZ 0.10 -0.01 -0.03 -0.04 7.32 7.34 2x79A1 GLY 99 H -0.01 -0.25 0.09 -0.55 8.43 7.72 2x79A1 GLY 99 HA2 0.25 0.39 0.30 -0.51 4.01 4.44 2x79A1 GLY 99 HA3 0.06 0.60 0.51 -0.51 4.01 4.67 2x79A1 ILE 100 H 0.05 0.22 0.23 -0.55 8.25 8.20 2x79A1 ILE 100 HA -0.05 0.22 0.65 -0.75 4.18 4.24 2x79A1 ILE 100 HB -0.02 -0.02 0.01 -0.04 1.89 1.81 2x79A1 ILE 100 HG12 -0.02 0.09 -0.04 -0.04 1.49 1.48 2x79A1 ILE 100 HG13 0.07 0.07 -0.14 -0.04 1.21 1.17 2x79A1 ILE 100 HG23 -0.09 0.01 -0.07 -0.04 0.93 0.73 2x79A1 ILE 100 HD13 0.04 -0.05 -0.11 -0.04 0.88 0.72 2x79A1 ARG 101 H -0.03 0.14 0.07 -0.55 8.46 8.09 2x79A1 ARG 101 HA -0.08 0.25 0.81 -0.75 4.34 4.57 2x79A1 ARG 101 HB2 -0.03 -0.02 -0.04 -0.04 1.90 1.76 2x79A1 ARG 101 HB3 -0.05 0.00 0.12 -0.04 1.80 1.83 2x79A1 ARG 101 HG2 -0.04 0.05 -0.03 -0.04 1.67 1.60 2x79A1 ARG 101 HG3 -0.03 -0.09 -0.11 -0.04 1.67 1.41 2x79A1 ARG 101 HD2 0.00 0.08 0.11 -0.04 3.22 3.38 2x79A1 ARG 101 HD3 -0.01 -0.06 0.04 -0.04 3.22 3.15 2x79A1 GLY 102 H -0.06 0.11 -0.14 -0.55 8.43 7.79 2x79A1 GLY 102 HA2 -0.17 0.24 0.75 -0.51 4.01 4.31 2x79A1 GLY 102 HA3 -0.19 -0.09 0.37 -0.51 4.01 3.59 2x79A1 SER 103 H -0.08 0.21 -0.44 -0.55 8.46 7.62 2x79A1 SER 103 HA 0.01 0.10 0.57 -0.75 4.49 4.42 2x79A1 SER 103 HB2 -0.03 0.02 -0.49 -0.04 3.95 3.42 2x79A1 SER 103 HB3 -0.03 0.63 -0.05 -0.04 3.93 4.43 2x79A1 LEU 104 H -0.15 0.10 -0.64 -0.55 8.37 7.13 2x79A1 LEU 104 HA -0.16 0.09 0.32 -0.75 4.35 3.85 2x79A1 LEU 104 HB2 -0.13 0.15 -0.06 -0.04 1.64 1.56 2x79A1 LEU 104 HB3 -0.11 -0.00 -0.05 -0.04 1.64 1.44 2x79A1 LEU 104 HG -0.13 -0.00 -0.19 -0.04 1.64 1.28 2x79A1 LEU 104 HD13 -0.13 0.03 -0.04 -0.04 0.93 0.75 2x79A1 LEU 104 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 2x79A1 ILE 105 H -0.27 0.24 -0.53 -0.55 8.25 7.15 2x79A1 ILE 105 HA -0.18 0.07 0.36 -0.75 4.18 3.68 2x79A1 ILE 105 HB -0.52 0.07 0.04 -0.04 1.89 1.44 2x79A1 ILE 105 HG12 -0.24 -0.01 0.01 -0.04 1.49 1.22 2x79A1 ILE 105 HG13 -0.26 -0.10 0.01 -0.04 1.21 0.81 2x79A1 ILE 105 HG23 -0.25 -0.01 -0.04 -0.04 0.93 0.59 2x79A1 ILE 105 HD13 -0.39 0.01 0.09 -0.04 0.88 0.55 2x79A1 PRO 106 HA -0.09 0.09 0.69 -0.51 4.44 4.62 2x79A1 PRO 106 HB2 0.15 0.06 -0.09 -0.04 2.28 2.36 2x79A1 PRO 106 HB3 -0.09 0.02 0.03 -0.04 2.02 1.93 2x79A1 PRO 106 HG2 -0.15 0.13 0.09 -0.04 2.03 2.07 2x79A1 PRO 106 HG3 -0.28 0.09 0.06 -0.04 2.03 1.86 2x79A1 PRO 106 HD2 -0.48 0.03 -0.16 -0.04 3.68 3.04 2x79A1 PRO 106 HD3 -0.95 0.10 0.02 -0.04 3.65 2.78 2x79A1 ILE 107 H -0.18 0.47 -0.14 -0.55 8.25 7.85 2x79A1 ILE 107 HA -0.15 0.02 0.19 -0.75 4.18 3.49 2x79A1 ILE 107 HB -0.17 -0.02 0.01 -0.04 1.89 1.66 2x79A1 ILE 107 HG12 -0.68 -0.08 -0.08 -0.04 1.49 0.61 2x79A1 ILE 107 HG13 -0.34 0.23 0.05 -0.04 1.21 1.12 2x79A1 ILE 107 HG23 -0.15 -0.01 -0.08 -0.04 0.93 0.64 2x79A1 ILE 107 HD13 -0.28 -0.03 -0.10 -0.04 0.88 0.44 2x79A1 THR 108 H -0.09 0.23 -0.93 -0.55 8.28 6.94 2x79A1 THR 108 HA -0.02 0.13 0.84 -0.75 4.39 4.58 2x79A1 THR 108 HB -0.06 0.26 0.12 -0.04 4.32 4.59 2x79A1 THR 108 HG23 -0.02 -0.01 -0.22 -0.04 1.22 0.93 2x79A1 LEU 109 H -0.06 0.49 0.09 -0.55 8.37 8.34 2x79A1 LEU 109 HA -0.03 0.01 0.43 -0.75 4.35 4.00 2x79A1 LEU 109 HB2 -0.08 0.11 0.22 -0.04 1.64 1.85 2x79A1 LEU 109 HB3 -0.03 0.03 0.17 -0.04 1.64 1.76 2x79A1 LEU 109 HG -0.04 -0.03 0.07 -0.04 1.64 1.60 2x79A1 LEU 109 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.79 2x79A1 LEU 109 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 2x79A1 LYS 110 H 0.04 0.39 -0.73 -0.55 8.42 7.56 2x79A1 LYS 110 HA 0.09 0.09 0.66 -0.75 4.32 4.41 2x79A1 LYS 110 HB2 0.17 -0.02 -0.08 -0.04 1.87 1.90 2x79A1 LYS 110 HB3 0.21 0.09 -0.13 -0.04 1.79 1.92 2x79A1 LYS 110 HG2 0.15 -0.07 0.07 -0.04 1.46 1.58 2x79A1 LYS 110 HG3 0.21 0.02 -0.07 -0.04 1.46 1.58 2x79A1 LYS 110 HD2 0.42 0.00 -0.20 -0.04 1.69 1.87 2x79A1 LYS 110 HD3 0.19 -0.05 -0.40 -0.04 1.68 1.38 2x79A1 LYS 110 HE2 0.14 -0.02 -0.03 -0.04 2.99 3.03 2x79A1 LYS 110 HE3 0.08 0.06 -0.03 -0.04 2.99 3.06 2x79A1 ALA 111 H 0.04 0.29 -0.22 -0.55 8.40 7.97 2x79A1 ALA 111 HA 0.09 0.08 0.76 -0.75 4.34 4.51 2x79A1 ALA 111 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2x79A1 LEU 112 H 0.03 0.25 -0.53 -0.55 8.37 7.57 2x79A1 LEU 112 HA 0.02 0.12 0.70 -0.75 4.35 4.43 2x79A1 LEU 112 HB2 -0.03 0.18 -0.01 -0.04 1.64 1.75 2x79A1 LEU 112 HB3 -0.04 -0.05 0.05 -0.04 1.64 1.56 2x79A1 LEU 112 HG -0.01 0.25 -0.13 -0.04 1.64 1.71 2x79A1 LEU 112 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2x79A1 LEU 112 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.76 2x79A1 LEU 113 H 0.06 0.21 -0.28 -0.55 8.37 7.82 2x79A1 LEU 113 HA -0.03 0.08 0.68 -0.75 4.35 4.33 2x79A1 LEU 113 HB2 0.14 0.18 0.20 -0.04 1.64 2.12 2x79A1 LEU 113 HB3 0.32 0.02 -0.03 -0.04 1.64 1.91 2x79A1 LEU 113 HG 0.12 0.03 0.06 -0.04 1.64 1.82 2x79A1 LEU 113 HD13 0.22 -0.01 0.04 -0.04 0.93 1.14 2x79A1 LEU 113 HD23 -0.08 0.04 0.01 -0.04 0.89 0.82 2x79A1 SER 114 H 0.17 0.29 -0.08 -0.55 8.46 8.30 2x79A1 SER 114 HA 0.35 0.05 0.32 -0.75 4.49 4.45 2x79A1 SER 114 HB2 0.14 0.05 0.19 -0.04 3.95 4.29 2x79A1 SER 114 HB3 0.16 0.05 0.14 -0.04 3.93 4.24 2x79A1 LEU 115 H 0.12 0.09 -0.75 -0.55 8.37 7.29 2x79A1 LEU 115 HA 0.19 0.14 0.61 -0.75 4.35 4.54 2x79A1 LEU 115 HB2 0.07 0.09 0.06 -0.04 1.64 1.83 2x79A1 LEU 115 HB3 0.11 -0.07 -0.02 -0.04 1.64 1.62 2x79A1 LEU 115 HG 0.06 0.08 0.03 -0.04 1.64 1.77 2x79A1 LEU 115 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 2x79A1 LEU 115 HD23 0.06 0.01 0.00 -0.04 0.89 0.92 2x79A1 PHE 116 H 0.12 0.44 -0.05 -0.55 8.34 8.29 2x79A1 PHE 116 HA -0.15 0.03 0.54 -0.75 4.62 4.28 2x79A1 PHE 116 HB2 -0.30 0.08 0.22 -0.04 3.15 3.11 2x79A1 PHE 116 HB3 -0.49 0.16 0.28 -0.04 3.06 2.97 2x79A1 PHE 116 HD2 -1.30 0.08 -0.03 -0.04 7.28 5.99 2x79A1 PHE 116 HE2 -1.15 0.00 -0.01 -0.04 7.38 6.19 2x79A1 PHE 116 HZ -0.33 -0.05 -0.06 -0.04 7.32 6.84 2x79A1 TRP 117 H 0.14 0.68 -0.25 -0.55 7.97 7.98 2x79A1 TRP 117 HA -0.02 -0.01 0.48 -0.75 4.62 4.32 2x79A1 TRP 117 HB2 0.12 0.12 -0.04 -0.04 3.23 3.39 2x79A1 TRP 117 HB3 0.09 -0.05 0.06 -0.04 3.23 3.29 2x79A1 TRP 117 HD1 0.10 -0.02 -0.27 -0.04 7.22 7.00 2x79A1 TRP 117 HE1 0.04 0.02 -0.02 -0.04 10.20 10.20 2x79A1 TRP 117 HE3 -0.15 -0.06 -0.05 -0.04 7.59 7.28 2x79A1 TRP 117 HZ2 -0.03 0.09 -0.01 -0.04 7.44 7.44 2x79A1 TRP 117 HZ3 -1.05 -0.05 -0.07 -0.04 7.13 5.92 2x79A1 TRP 117 HH2 -0.20 0.02 -0.05 -0.04 7.19 6.92 2x79A1 PHE 118 H 0.29 0.47 -0.75 -0.55 8.34 7.80 2x79A1 PHE 118 HA 0.22 0.12 0.87 -0.75 4.62 5.08 2x79A1 PHE 118 HB2 0.14 0.15 -0.01 -0.04 3.15 3.39 2x79A1 PHE 118 HB3 0.11 0.14 0.13 -0.04 3.06 3.40 2x79A1 PHE 118 HD2 0.12 0.05 -0.05 -0.04 7.28 7.36 2x79A1 PHE 118 HE2 0.08 -0.01 -0.04 -0.04 7.38 7.37 2x79A1 PHE 118 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.23 2x79A1 GLY 119 H 0.11 0.59 0.09 -0.55 8.43 8.67 2x79A1 GLY 119 HA2 0.08 0.03 0.53 -0.51 4.01 4.14 2x79A1 GLY 119 HA3 0.07 0.21 0.28 -0.51 4.01 4.06 2x79A1 PHE 120 H -0.05 0.74 0.08 -0.55 8.34 8.55 2x79A1 PHE 120 HA 0.13 -0.08 0.29 -0.75 4.62 4.20 2x79A1 PHE 120 HB2 -0.71 0.08 0.11 -0.04 3.15 2.59 2x79A1 PHE 120 HB3 0.08 0.08 -0.03 -0.04 3.06 3.15 2x79A1 PHE 120 HD2 -0.03 -0.03 -0.19 -0.04 7.28 7.00 2x79A1 PHE 120 HE2 0.06 -0.04 -0.07 -0.04 7.38 7.29 2x79A1 PHE 120 HZ 0.12 0.05 -0.04 -0.04 7.32 7.40 2x79A1 GLN 121 H 0.23 0.12 -1.22 -0.55 8.47 7.06 2x79A1 GLN 121 HA 0.32 0.13 0.88 -0.75 4.36 4.94 2x79A1 GLN 121 HB2 0.37 0.23 0.04 -0.04 2.15 2.75 2x79A1 GLN 121 HB3 0.29 0.06 0.12 -0.04 2.02 2.45 2x79A1 GLN 121 HG2 0.28 0.01 0.07 -0.04 2.40 2.72 2x79A1 GLN 121 HG3 0.24 -0.10 0.05 -0.04 2.39 2.54 2x79A1 GLN 121 HE21 0.14 -0.05 0.08 -0.04 6.97 7.10 2x79A1 GLN 121 HE22 0.18 -0.01 0.11 -0.04 7.69 7.93 2x79A1 THR 122 H -0.06 0.74 0.11 -0.55 8.28 8.52 2x79A1 THR 122 HA 0.20 0.04 0.53 -0.75 4.39 4.41 2x79A1 THR 122 HB -0.11 0.13 0.19 -0.04 4.32 4.49 2x79A1 THR 122 HG23 0.35 -0.03 -0.05 -0.04 1.22 1.45 2x79A1 TRP 123 H 0.22 0.43 -0.41 -0.55 7.97 7.65 2x79A1 TRP 123 HA -0.38 0.01 0.42 -0.75 4.62 3.91 2x79A1 TRP 123 HB2 -0.24 0.07 0.05 -0.04 3.23 3.06 2x79A1 TRP 123 HB3 -0.17 0.15 -0.08 -0.04 3.23 3.10 2x79A1 TRP 123 HD1 -1.62 0.01 0.03 -0.04 7.22 5.59 2x79A1 TRP 123 HE1 -0.52 -0.00 -0.02 -0.04 10.20 9.62 2x79A1 TRP 123 HE3 -0.47 0.28 -0.06 -0.04 7.59 7.29 2x79A1 TRP 123 HZ2 0.10 0.01 -0.02 -0.04 7.44 7.49 2x79A1 TRP 123 HZ3 -0.13 0.05 0.00 -0.04 7.13 7.01 2x79A1 TRP 123 HH2 0.37 0.01 0.01 -0.04 7.19 7.54 2x79A1 LEU 124 H -0.03 0.41 -0.42 -0.55 8.37 7.78 2x79A1 LEU 124 HA -0.67 0.03 0.78 -0.75 4.35 3.74 2x79A1 LEU 124 HB2 -0.03 0.21 0.08 -0.04 1.64 1.86 2x79A1 LEU 124 HB3 -0.15 -0.05 0.05 -0.04 1.64 1.45 2x79A1 LEU 124 HG 0.18 0.04 -0.01 -0.04 1.64 1.81 2x79A1 LEU 124 HD13 0.27 0.02 0.09 -0.04 0.93 1.26 2x79A1 LEU 124 HD23 -0.22 -0.03 0.05 -0.04 0.89 0.66 2x79A1 GLY 125 H -0.34 0.29 -0.16 -0.55 8.43 7.67 2x79A1 GLY 125 HA2 -0.62 0.09 0.52 -0.51 4.01 3.50 2x79A1 GLY 125 HA3 -1.57 0.11 0.33 -0.51 4.01 2.36 2x79A1 ALA 126 H -0.43 0.36 -0.39 -0.55 8.40 7.39 2x79A1 ALA 126 HA -0.22 0.05 0.43 -0.75 4.34 3.85 2x79A1 ALA 126 HB3 -0.21 0.06 0.00 -0.04 1.41 1.23 2x79A1 LEU 127 H -0.61 0.48 -0.01 -0.55 8.37 7.68 2x79A1 LEU 127 HA -0.39 -0.01 0.35 -0.75 4.35 3.54 2x79A1 LEU 127 HB2 -0.56 0.06 0.11 -0.04 1.64 1.21 2x79A1 LEU 127 HB3 -0.46 -0.03 0.05 -0.04 1.64 1.16 2x79A1 LEU 127 HG -1.35 0.49 0.29 -0.04 1.64 1.04 2x79A1 LEU 127 HD13 -1.27 -0.02 0.01 -0.04 0.93 -0.39 2x79A1 LEU 127 HD23 -0.54 -0.03 0.03 -0.04 0.89 0.30 2x79A1 ALA 128 H -0.39 0.30 -0.98 -0.55 8.40 6.78 2x79A1 ALA 128 HA -0.25 0.06 0.70 -0.75 4.34 4.11 2x79A1 ALA 128 HB3 -0.21 0.06 0.03 -0.04 1.41 1.25 2x79A1 LEU 129 H -0.48 0.48 0.09 -0.55 8.37 7.92 2x79A1 LEU 129 HA -0.55 0.11 0.72 -0.75 4.35 3.88 2x79A1 LEU 129 HB2 -0.55 0.28 0.29 -0.04 1.64 1.61 2x79A1 LEU 129 HB3 -1.65 -0.11 -0.01 -0.04 1.64 -0.18 2x79A1 LEU 129 HG -0.31 0.05 0.06 -0.04 1.64 1.40 2x79A1 LEU 129 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.92 2x79A1 LEU 129 HD23 -0.64 -0.01 0.07 -0.04 0.89 0.27 2x79A1 ASP 130 H -0.56 0.72 -0.16 -0.55 8.40 7.86 2x79A1 ASP 130 HA -0.62 0.10 0.53 -0.75 4.63 3.90 2x79A1 ASP 130 HB2 -0.17 -0.01 -0.11 -0.04 2.71 2.39 2x79A1 ASP 130 HB3 -0.24 0.08 -0.12 -0.04 2.70 2.37 2x79A1 GLU 131 H -0.33 0.34 -0.21 -0.55 8.60 7.85 2x79A1 GLU 131 HA -0.20 0.05 0.60 -0.75 4.29 3.99 2x79A1 GLU 131 HB2 -0.23 0.41 0.27 -0.04 2.09 2.50 2x79A1 GLU 131 HB3 -0.19 0.04 0.11 -0.04 1.99 1.91 2x79A1 GLU 131 HG2 -0.14 0.06 0.06 -0.04 2.34 2.27 2x79A1 GLU 131 HG3 -0.13 -0.04 0.07 -0.04 2.34 2.20 2x79A1 ILE 132 H -0.29 0.26 -0.38 -0.55 8.25 7.29 2x79A1 ILE 132 HA -0.13 0.14 0.50 -0.75 4.18 3.93 2x79A1 ILE 132 HB -0.13 -0.02 0.07 -0.04 1.89 1.77 2x79A1 ILE 132 HG12 -0.38 0.06 -0.04 -0.04 1.49 1.09 2x79A1 ILE 132 HG13 -0.24 -0.04 -0.36 -0.04 1.21 0.53 2x79A1 ILE 132 HG23 -0.15 0.10 0.01 -0.04 0.93 0.84 2x79A1 ILE 132 HD13 -0.23 -0.00 0.02 -0.04 0.88 0.63 2x79A1 THR 133 H -0.32 0.08 -0.56 -0.55 8.28 6.93 2x79A1 THR 133 HA -0.12 0.22 0.79 -0.75 4.39 4.52 2x79A1 THR 133 HB -0.04 -0.06 0.05 -0.04 4.32 4.23 2x79A1 THR 133 HG23 -0.12 0.02 -0.06 -0.04 1.22 1.02 2x79A1 ARG 134 H -0.28 0.28 -0.20 -0.55 8.46 7.71 2x79A1 ARG 134 HA -0.34 0.03 0.81 -0.75 4.34 4.09 2x79A1 ARG 134 HB2 -0.18 -0.06 -0.23 -0.04 1.90 1.38 2x79A1 ARG 134 HB3 -0.28 0.17 0.09 -0.04 1.80 1.74 2x79A1 ARG 134 HG2 -0.15 -0.07 -0.06 -0.04 1.67 1.35 2x79A1 ARG 134 HG3 -0.17 0.03 0.11 -0.04 1.67 1.60 2x79A1 ARG 134 HD2 -0.11 0.03 -0.88 -0.04 3.22 2.22 2x79A1 ARG 134 HD3 -0.10 -0.03 -0.17 -0.04 3.22 2.88 2x79A1 LEU 135 H -0.15 0.40 -0.18 -0.55 8.37 7.89 2x79A1 LEU 135 HA -0.07 0.12 0.73 -0.75 4.35 4.38 2x79A1 LEU 135 HB2 -0.09 0.21 0.15 -0.04 1.64 1.86 2x79A1 LEU 135 HB3 -0.06 -0.01 0.21 -0.04 1.64 1.75 2x79A1 LEU 135 HG -0.10 0.04 0.07 -0.04 1.64 1.61 2x79A1 LEU 135 HD13 -0.05 -0.00 0.00 -0.04 0.93 0.84 2x79A1 LEU 135 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 2x79A1 LEU 136 H -0.09 -0.30 -0.99 -0.55 8.37 6.44 2x79A1 LEU 136 HA -0.02 0.17 0.59 -0.75 4.35 4.34 2x79A1 LEU 136 HB2 -0.05 -0.04 -0.01 -0.04 1.64 1.50 2x79A1 LEU 136 HB3 0.01 -0.07 0.04 -0.04 1.64 1.58 2x79A1 LEU 136 HG -0.05 0.20 -0.11 -0.04 1.64 1.63 2x79A1 LEU 136 HD13 -0.02 -0.04 0.03 -0.04 0.93 0.85 2x79A1 LEU 136 HD23 -0.02 0.02 0.14 -0.04 0.89 1.00 2x79A1 THR 137 H -0.05 -0.32 -0.04 -0.55 8.28 7.32 2x79A1 THR 137 HA 0.09 0.14 0.68 -0.75 4.39 4.55 2x79A1 THR 137 HB 0.53 0.07 0.10 -0.04 4.32 4.97 2x79A1 THR 137 HG23 0.24 -0.02 0.14 -0.04 1.22 1.54 2x79A1 GLY 138 H -0.05 0.01 0.14 -0.55 8.43 7.98 2x79A1 GLY 138 HA2 -0.04 0.28 0.50 -0.51 4.01 4.23 2x79A1 GLY 138 HA3 0.02 -0.00 0.33 -0.51 4.01 3.84 2x79A1 PHE 139 H 0.04 0.06 -0.80 -0.55 8.34 7.10 2x79A1 PHE 139 HA 0.01 0.12 0.80 -0.75 4.62 4.80 2x79A1 PHE 139 HB2 0.02 -0.06 0.03 -0.04 3.15 3.10 2x79A1 PHE 139 HB3 0.02 0.13 0.05 -0.04 3.06 3.22 2x79A1 PHE 139 HD2 0.05 0.01 -0.24 -0.04 7.28 7.05 2x79A1 PHE 139 HE2 0.15 -0.02 -0.08 -0.04 7.38 7.38 2x79A1 PHE 139 HZ 0.34 -0.00 -0.06 -0.04 7.32 7.55 2x79A1 THR 140 H 0.17 0.22 0.13 -0.55 8.28 8.26 2x79A1 THR 140 HA -0.05 0.18 0.93 -0.75 4.39 4.70 2x79A1 THR 140 HB 0.01 0.02 0.08 -0.04 4.32 4.39 2x79A1 THR 140 HG23 -0.01 -0.03 -0.19 -0.04 1.22 0.95 2x79A1 ASN 141 H 0.25 0.23 -0.03 -0.55 8.53 8.43 2x79A1 ASN 141 HA 0.06 0.21 0.82 -0.75 4.76 5.09 2x79A1 ASN 141 HB2 0.12 0.09 -0.18 -0.04 2.88 2.86 2x79A1 ASN 141 HB3 -0.17 -0.01 0.13 -0.04 2.79 2.70 2x79A1 ASN 141 HD21 -0.12 0.04 -0.01 -0.04 7.03 6.89 2x79A1 ASN 141 HD22 -0.16 0.06 -0.02 -0.04 7.74 7.58 2x79A1 LEU 142 H 0.04 0.24 -0.05 -0.55 8.37 8.04 2x79A1 LEU 142 HA 0.03 0.04 0.31 -0.75 4.35 3.98 2x79A1 LEU 142 HB2 -0.04 0.04 0.08 -0.04 1.64 1.67 2x79A1 LEU 142 HB3 -0.01 0.04 0.12 -0.04 1.64 1.75 2x79A1 LEU 142 HG -0.14 -0.02 -0.20 -0.04 1.64 1.24 2x79A1 LEU 142 HD13 -0.25 -0.00 -0.01 -0.04 0.93 0.63 2x79A1 LEU 142 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.82 2x79A1 PRO 143 HA -0.02 0.09 0.33 -0.51 4.44 4.33 2x79A1 PRO 143 HB2 -0.01 0.05 -0.09 -0.04 2.28 2.20 2x79A1 PRO 143 HB3 0.03 0.09 0.03 -0.04 2.02 2.13 2x79A1 PRO 143 HG2 0.02 0.09 0.01 -0.04 2.03 2.11 2x79A1 PRO 143 HG3 0.02 0.08 0.01 -0.04 2.03 2.09 2x79A1 PRO 143 HD2 -0.01 0.08 -0.06 -0.04 3.68 3.65 2x79A1 PRO 143 HD3 0.00 0.06 0.12 -0.04 3.65 3.80 2x79A1 LEU 144 H -0.11 0.17 -0.26 -0.55 8.37 7.62 2x79A1 LEU 144 HA -0.14 0.11 0.56 -0.75 4.35 4.13 2x79A1 LEU 144 HB2 -0.25 0.01 0.07 -0.04 1.64 1.43 2x79A1 LEU 144 HB3 -0.49 0.08 0.10 -0.04 1.64 1.29 2x79A1 LEU 144 HG -0.77 -0.01 -0.40 -0.04 1.64 0.42 2x79A1 LEU 144 HD13 -0.23 0.00 0.01 -0.04 0.93 0.67 2x79A1 LEU 144 HD23 -0.68 0.01 -0.05 -0.04 0.89 0.13 2x79A1 TRP 145 H -0.15 0.49 -0.09 -0.55 7.97 7.67 2x79A1 TRP 145 HA 0.02 0.03 0.44 -0.75 4.62 4.35 2x79A1 TRP 145 HB2 -0.12 0.14 0.12 -0.04 3.23 3.33 2x79A1 TRP 145 HB3 -0.10 -0.01 0.02 -0.04 3.23 3.10 2x79A1 TRP 145 HD1 -0.08 -0.02 -0.19 -0.04 7.22 6.89 2x79A1 TRP 145 HE1 -0.01 -0.03 -0.07 -0.04 10.20 10.05 2x79A1 TRP 145 HE3 0.03 -0.07 -0.00 -0.04 7.59 7.51 2x79A1 TRP 145 HZ2 0.22 0.02 -0.06 -0.04 7.44 7.58 2x79A1 TRP 145 HZ3 0.03 0.00 -0.03 -0.04 7.13 7.09 2x79A1 TRP 145 HH2 0.06 0.01 -0.04 -0.04 7.19 7.19 2x79A1 ILE 146 H 0.07 0.38 -0.12 -0.55 8.25 8.03 2x79A1 ILE 146 HA 0.05 0.07 0.39 -0.75 4.18 3.93 2x79A1 ILE 146 HB -0.03 -0.03 0.12 -0.04 1.89 1.90 2x79A1 ILE 146 HG12 -0.15 0.00 -0.03 -0.04 1.49 1.28 2x79A1 ILE 146 HG13 -0.22 0.00 0.01 -0.04 1.21 0.95 2x79A1 ILE 146 HG23 0.06 0.02 -0.19 -0.04 0.93 0.78 2x79A1 ILE 146 HD13 -0.62 -0.00 -0.03 -0.04 0.88 0.19 2x79A1 VAL 147 H 0.06 0.29 -0.61 -0.55 8.24 7.42 2x79A1 VAL 147 HA 0.10 0.13 0.71 -0.75 4.13 4.31 2x79A1 VAL 147 HB 0.01 0.15 0.16 -0.04 2.12 2.40 2x79A1 VAL 147 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 2x79A1 VAL 147 HG23 0.05 -0.01 -0.06 -0.04 0.95 0.90 2x79A1 ILE 148 H 0.09 0.60 0.15 -0.55 8.25 8.54 2x79A1 ILE 148 HA 0.09 0.06 0.53 -0.75 4.18 4.10 2x79A1 ILE 148 HB 0.34 0.01 0.14 -0.04 1.89 2.34 2x79A1 ILE 148 HG12 -0.02 -0.02 0.03 -0.04 1.49 1.43 2x79A1 ILE 148 HG13 -0.12 0.17 0.04 -0.04 1.21 1.26 2x79A1 ILE 148 HG23 0.27 -0.00 -0.09 -0.04 0.93 1.07 2x79A1 ILE 148 HD13 -0.44 -0.02 -0.07 -0.04 0.88 0.31 2x79A1 PHE 149 H 0.35 0.58 -0.24 -0.55 8.34 8.48 2x79A1 PHE 149 HA 0.18 0.05 0.58 -0.75 4.62 4.68 2x79A1 PHE 149 HB2 0.13 0.14 0.07 -0.04 3.15 3.45 2x79A1 PHE 149 HB3 0.07 0.07 0.02 -0.04 3.06 3.18 2x79A1 PHE 149 HD2 0.06 -0.01 0.01 -0.04 7.28 7.30 2x79A1 PHE 149 HE2 0.13 0.05 -0.01 -0.04 7.38 7.52 2x79A1 PHE 149 HZ 0.30 0.06 -0.12 -0.04 7.32 7.52 2x79A1 GLY 150 H 0.21 0.27 -0.35 -0.55 8.43 8.02 2x79A1 GLY 150 HA2 0.18 0.03 0.50 -0.51 4.01 4.21 2x79A1 GLY 150 HA3 0.15 0.10 0.36 -0.51 4.01 4.10 2x79A1 ALA 151 H 0.11 0.04 -1.03 -0.55 8.40 6.97 2x79A1 ALA 151 HA 0.07 0.15 0.86 -0.75 4.34 4.67 2x79A1 ALA 151 HB3 0.07 0.04 0.04 -0.04 1.41 1.52 2x79A1 ILE 152 H 0.09 0.45 0.12 -0.55 8.25 8.36 2x79A1 ILE 152 HA 0.11 0.01 0.41 -0.75 4.18 3.96 2x79A1 ILE 152 HB 0.03 0.03 0.24 -0.04 1.89 2.15 2x79A1 ILE 152 HG12 0.11 -0.07 0.10 -0.04 1.49 1.59 2x79A1 ILE 152 HG13 0.12 0.41 0.33 -0.04 1.21 2.03 2x79A1 ILE 152 HG23 0.44 -0.00 -0.03 -0.04 0.93 1.30 2x79A1 ILE 152 HD13 0.16 -0.04 -0.02 -0.04 0.88 0.93 2x79A1 GLN 153 H -0.05 0.43 -0.06 -0.55 8.47 8.25 2x79A1 GLN 153 HA -0.17 0.07 0.33 -0.75 4.36 3.84 2x79A1 GLN 153 HB2 0.11 -0.04 -0.00 -0.04 2.15 2.17 2x79A1 GLN 153 HB3 -0.04 -0.01 -0.05 -0.04 2.02 1.88 2x79A1 GLN 153 HG2 -0.18 0.37 0.17 -0.04 2.40 2.73 2x79A1 GLN 153 HG3 0.48 -0.03 0.00 -0.04 2.39 2.79 2x79A1 GLN 153 HE21 -0.18 0.02 0.02 -0.04 6.97 6.79 2x79A1 GLN 153 HE22 -1.63 -0.02 0.03 -0.04 7.69 6.04 2x79A1 VAL 154 H -0.03 0.17 -0.43 -0.55 8.24 7.41 2x79A1 VAL 154 HA -0.32 0.00 0.21 -0.75 4.13 3.27 2x79A1 VAL 154 HB -0.00 0.19 0.05 -0.04 2.12 2.32 2x79A1 VAL 154 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.82 2x79A1 VAL 154 HG23 0.00 0.01 -0.00 -0.04 0.95 0.92 2x79A1 VAL 155 H -0.05 0.47 -0.40 -0.55 8.24 7.72 2x79A1 VAL 155 HA 0.06 0.05 0.64 -0.75 4.13 4.13 2x79A1 VAL 155 HB 0.09 0.09 0.15 -0.04 2.12 2.41 2x79A1 VAL 155 HG13 0.19 -0.03 -0.02 -0.04 0.97 1.07 2x79A1 VAL 155 HG23 0.10 0.07 -0.00 -0.04 0.95 1.07 2x79A1 THR 156 H -0.05 0.56 0.11 -0.55 8.28 8.35 2x79A1 THR 156 HA 0.03 0.06 0.32 -0.75 4.39 4.05 2x79A1 THR 156 HB -0.17 -0.07 0.14 -0.04 4.32 4.18 2x79A1 THR 156 HG23 0.22 0.01 0.05 -0.04 1.22 1.46 2x79A1 THR 157 H -0.40 0.16 -0.92 -0.55 8.28 6.57 2x79A1 THR 157 HA -0.25 0.07 0.49 -0.75 4.39 3.94 2x79A1 THR 157 HB -1.11 0.18 0.03 -0.04 4.32 3.38 2x79A1 THR 157 HG23 -0.41 -0.03 -0.14 -0.04 1.22 0.60 2x79A1 PHE 158 H -0.72 0.29 -0.07 -0.55 8.34 7.28 2x79A1 PHE 158 HA -0.15 0.09 0.54 -0.75 4.62 4.34 2x79A1 PHE 158 HB2 -1.17 0.05 0.09 -0.04 3.15 2.07 2x79A1 PHE 158 HB3 -0.75 -0.07 0.07 -0.04 3.06 2.27 2x79A1 PHE 158 HD2 -0.41 0.00 0.04 -0.04 7.28 6.87 2x79A1 PHE 158 HE2 -0.36 0.03 0.08 -0.04 7.38 7.09 2x79A1 PHE 158 HZ -0.18 -0.00 0.11 -0.04 7.32 7.20 2x79A1 TYR 159 H -0.00 0.26 -0.20 -0.55 8.29 7.80 2x79A1 TYR 159 HA 0.10 0.22 0.89 -0.75 4.56 5.01 2x79A1 TYR 159 HB2 0.09 0.00 0.16 -0.04 3.06 3.27 2x79A1 TYR 159 HB3 0.08 -0.03 0.08 -0.04 2.98 3.06 2x79A1 TYR 159 HD2 0.14 0.08 -0.01 -0.04 7.15 7.32 2x79A1 TYR 159 HE2 0.10 -0.01 -0.01 -0.04 6.85 6.89 2x79A1 GLY 160 H 0.04 0.23 -0.19 -0.55 8.43 7.96 2x79A1 GLY 160 HA2 0.02 0.02 0.72 -0.51 4.01 4.27 2x79A1 GLY 160 HA3 -0.02 0.13 0.34 -0.51 4.01 3.94 2x79A1 ILE 161 H 0.07 0.13 0.25 -0.55 8.25 8.16 2x79A1 ILE 161 HA 0.04 0.25 0.90 -0.75 4.18 4.61 2x79A1 ILE 161 HB 0.26 -0.03 0.12 -0.04 1.89 2.20 2x79A1 ILE 161 HG12 0.10 0.09 -0.17 -0.04 1.49 1.47 2x79A1 ILE 161 HG13 0.12 0.11 -0.05 -0.04 1.21 1.35 2x79A1 ILE 161 HG23 0.17 -0.02 0.09 -0.04 0.93 1.13 2x79A1 ILE 161 HD13 0.11 -0.00 0.01 -0.04 0.88 0.95 2x79A1 THR 162 H -0.14 0.20 0.17 -0.55 8.28 7.96 2x79A1 THR 162 HA -0.18 0.10 0.29 -0.75 4.39 3.85 2x79A1 THR 162 HB -0.93 0.03 -0.02 -0.04 4.32 3.36 2x79A1 THR 162 HG23 -0.42 0.01 0.05 -0.04 1.22 0.82 2x79A1 PHE 163 H 0.00 0.01 -0.52 -0.55 8.34 7.28 2x79A1 PHE 163 HA -0.07 0.05 0.32 -0.75 4.62 4.16 2x79A1 PHE 163 HB2 0.07 -0.00 0.02 -0.04 3.15 3.20 2x79A1 PHE 163 HB3 0.14 0.07 0.02 -0.04 3.06 3.25 2x79A1 PHE 163 HD2 0.04 -0.01 0.01 -0.04 7.28 7.28 2x79A1 PHE 163 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 2x79A1 PHE 163 HZ -0.04 0.00 0.00 -0.04 7.32 7.24 2x79A1 ILE 164 H 0.10 0.36 -0.11 -0.55 8.25 8.05 2x79A1 ILE 164 HA 0.15 0.13 0.68 -0.75 4.18 4.38 2x79A1 ILE 164 HB -0.10 0.00 0.07 -0.04 1.89 1.83 2x79A1 ILE 164 HG12 -0.30 0.01 0.07 -0.04 1.49 1.23 2x79A1 ILE 164 HG13 0.05 -0.07 0.18 -0.04 1.21 1.33 2x79A1 ILE 164 HG23 -0.39 0.02 0.11 -0.04 0.93 0.62 2x79A1 ILE 164 HD13 -0.19 -0.01 0.13 -0.04 0.88 0.77 2x79A1 ARG 165 H -0.00 0.02 -0.09 -0.55 8.46 7.84 2x79A1 ARG 165 HA 0.06 0.05 0.34 -0.75 4.34 4.04 2x79A1 ARG 165 HB2 -0.03 -0.06 0.08 -0.04 1.90 1.85 2x79A1 ARG 165 HB3 -0.06 0.02 0.16 -0.04 1.80 1.88 2x79A1 ARG 165 HG2 0.00 -0.06 -0.01 -0.04 1.67 1.56 2x79A1 ARG 165 HG3 0.08 0.01 -0.12 -0.04 1.67 1.60 2x79A1 ARG 165 HD2 0.04 0.06 0.07 -0.04 3.22 3.34 2x79A1 ARG 165 HD3 0.00 -0.01 0.01 -0.04 3.22 3.19 2x79A1 TRP 166 H 0.13 0.70 -0.10 -0.55 7.97 8.15 2x79A1 TRP 166 HA 0.17 -0.06 0.26 -0.75 4.62 4.23 2x79A1 TRP 166 HB2 0.05 0.11 0.02 -0.04 3.23 3.37 2x79A1 TRP 166 HB3 0.06 -0.02 0.06 -0.04 3.23 3.28 2x79A1 TRP 166 HD1 0.10 0.02 -0.02 -0.04 7.22 7.28 2x79A1 TRP 166 HE1 0.01 -0.02 -0.02 -0.04 10.20 10.13 2x79A1 TRP 166 HE3 0.00 0.07 0.00 -0.04 7.59 7.63 2x79A1 TRP 166 HZ2 -0.06 -0.02 -0.01 -0.04 7.44 7.31 2x79A1 TRP 166 HZ3 0.01 -0.02 -0.01 -0.04 7.13 7.08 2x79A1 TRP 166 HH2 -0.06 -0.03 -0.01 -0.04 7.19 7.05 2x79A1 ASN 168 HA 0.10 -0.07 0.29 -0.75 4.76 4.33 2x79A1 ASN 168 HB2 0.08 0.00 0.13 -0.04 2.88 3.05 2x79A1 ASN 168 HB3 0.10 -0.10 0.12 -0.04 2.79 2.87 2x79A1 ASN 168 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 2x79A1 ASN 168 HD22 0.04 -0.03 0.02 -0.04 7.74 7.73 2x79A1 VAL 169 H 0.10 0.26 0.08 -0.55 8.24 8.14 2x79A1 VAL 169 HA 0.02 0.05 0.32 -0.75 4.13 3.76 2x79A1 VAL 169 HB -0.18 0.03 0.15 -0.04 2.12 2.07 2x79A1 VAL 169 HG13 -0.15 -0.01 -0.03 -0.04 0.97 0.74 2x79A1 VAL 169 HG23 0.01 0.01 0.07 -0.04 0.95 1.00 2x79A1 PHE 170 H 0.24 0.39 0.00 -0.55 8.34 8.42 2x79A1 PHE 170 HA 0.11 0.04 0.45 -0.75 4.62 4.46 2x79A1 PHE 170 HB2 0.09 0.15 -0.01 -0.04 3.15 3.34 2x79A1 PHE 170 HB3 0.08 -0.07 0.02 -0.04 3.06 3.05 2x79A1 PHE 170 HD2 0.05 0.28 0.10 -0.04 7.28 7.66 2x79A1 PHE 170 HE2 -0.06 -0.03 0.02 -0.04 7.38 7.26 2x79A1 PHE 170 HZ -0.09 -0.05 0.00 -0.04 7.32 7.15 2x79A1 ALA 171 H 0.20 0.48 -0.36 -0.55 8.40 8.17 2x79A1 ALA 171 HA 0.22 -0.04 0.33 -0.75 4.34 4.10 2x79A1 ALA 171 HB3 0.15 0.04 0.10 -0.04 1.41 1.65 2x79A1 SER 172 H 0.07 0.30 -0.01 -0.55 8.46 8.27 2x79A1 SER 172 HA 0.01 0.02 0.28 -0.75 4.49 4.05 2x79A1 SER 172 HB2 -0.17 0.00 -0.02 -0.04 3.95 3.72 2x79A1 SER 172 HB3 -0.19 0.04 0.09 -0.04 3.93 3.83 2x79A1 PRO 173 HA 0.27 0.06 0.49 -0.51 4.44 4.75 2x79A1 PRO 173 HB2 0.23 0.05 0.00 -0.04 2.28 2.52 2x79A1 PRO 173 HB3 0.30 -0.02 0.04 -0.04 2.02 2.29 2x79A1 PRO 173 HG2 0.16 0.05 0.08 -0.04 2.03 2.29 2x79A1 PRO 173 HG3 0.50 -0.01 0.03 -0.04 2.03 2.51 2x79A1 PRO 173 HD2 0.17 0.05 -0.72 -0.04 3.68 3.14 2x79A1 PRO 173 HD3 0.10 0.09 0.08 -0.04 3.65 3.88 2x79A1 VAL 174 H 0.23 0.63 -0.04 -0.55 8.24 8.52 2x79A1 VAL 174 HA 0.19 -0.04 0.44 -0.75 4.13 3.96 2x79A1 VAL 174 HB 0.29 0.21 0.22 -0.04 2.12 2.80 2x79A1 VAL 174 HG13 0.46 -0.03 -0.22 -0.04 0.97 1.15 2x79A1 VAL 174 HG23 0.29 -0.03 0.04 -0.04 0.95 1.21 2x79A1 LEU 175 H 0.22 0.51 -0.27 -0.55 8.37 8.29 2x79A1 LEU 175 HA 0.22 0.06 0.63 -0.75 4.35 4.50 2x79A1 LEU 175 HB2 0.25 0.15 0.02 -0.04 1.64 2.02 2x79A1 LEU 175 HB3 0.35 -0.04 -0.02 -0.04 1.64 1.89 2x79A1 LEU 175 HG 0.23 0.07 -0.09 -0.04 1.64 1.81 2x79A1 LEU 175 HD13 0.22 -0.03 -0.08 -0.04 0.93 1.01 2x79A1 LEU 175 HD23 0.31 -0.04 -0.20 -0.04 0.89 0.92 2x79A1 LEU 176 H 0.24 0.27 -0.15 -0.55 8.37 8.18 2x79A1 LEU 176 HA -0.12 0.04 0.47 -0.75 4.35 3.98 2x79A1 LEU 176 HB2 0.33 0.07 0.09 -0.04 1.64 2.09 2x79A1 LEU 176 HB3 0.22 0.01 0.15 -0.04 1.64 1.98 2x79A1 LEU 176 HG 0.15 -0.04 -0.15 -0.04 1.64 1.56 2x79A1 LEU 176 HD13 -0.17 -0.01 0.02 -0.04 0.93 0.73 2x79A1 LEU 176 HD23 0.29 -0.01 -0.03 -0.04 0.89 1.10 2x79A1 ALA 177 H 0.14 0.42 -0.37 -0.55 8.40 8.05 2x79A1 ALA 177 HA 0.08 0.01 0.34 -0.75 4.34 4.01 2x79A1 ALA 177 HB3 0.09 0.03 0.10 -0.04 1.41 1.59 2x79A1 GLY 179 HA2 0.04 -0.11 0.25 -0.51 4.01 3.68 2x79A1 GLY 179 HA3 -0.21 0.02 0.20 -0.51 4.01 3.51 2x79A1 VAL 180 H 0.04 0.28 -0.89 -0.55 8.24 7.11 2x79A1 VAL 180 HA 0.04 0.15 0.91 -0.75 4.13 4.48 2x79A1 VAL 180 HB 0.05 0.12 0.12 -0.04 2.12 2.37 2x79A1 VAL 180 HG13 0.08 -0.05 -0.16 -0.04 0.97 0.81 2x79A1 VAL 180 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.86 2x79A1 TYR 181 H 0.20 0.49 0.38 -0.55 8.29 8.80 2x79A1 TYR 181 HA 0.08 -0.03 0.28 -0.75 4.56 4.14 2x79A1 TYR 181 HB2 0.05 0.03 0.14 -0.04 3.06 3.24 2x79A1 TYR 181 HB3 0.05 0.10 0.05 -0.04 2.98 3.14 2x79A1 TYR 181 HD2 0.14 0.01 0.05 -0.04 7.15 7.31 2x79A1 TYR 181 HE2 0.28 -0.02 0.00 -0.04 6.85 7.08 2x79A1 VAL 183 HA -0.00 -0.04 0.24 -0.75 4.13 3.57 2x79A1 VAL 183 HB 0.11 0.08 0.19 -0.04 2.12 2.47 2x79A1 VAL 183 HG13 0.26 -0.03 -0.07 -0.04 0.97 1.09 2x79A1 VAL 183 HG23 0.05 -0.01 0.09 -0.04 0.95 1.05 2x79A1 TYR 184 H 0.17 0.40 -0.85 -0.55 8.29 7.46 2x79A1 TYR 184 HA 0.03 -0.04 0.59 -0.75 4.56 4.39 2x79A1 TYR 184 HB2 0.10 -0.09 0.09 -0.04 3.06 3.11 2x79A1 TYR 184 HB3 0.10 0.34 0.27 -0.04 2.98 3.65 2x79A1 TYR 184 HD2 0.15 0.03 0.00 -0.04 7.15 7.29 2x79A1 TYR 184 HE2 0.08 -0.04 -0.04 -0.04 6.85 6.81 2x79A1 LEU 185 H -0.08 0.60 0.24 -0.55 8.37 8.58 2x79A1 LEU 185 HA -0.36 -0.05 0.23 -0.75 4.35 3.42 2x79A1 LEU 185 HB2 -0.38 0.10 -0.16 -0.04 1.64 1.15 2x79A1 LEU 185 HB3 -0.26 0.02 -0.01 -0.04 1.64 1.34 2x79A1 LEU 185 HG -0.61 0.08 0.05 -0.04 1.64 1.11 2x79A1 LEU 185 HD13 -0.37 0.00 -0.08 -0.04 0.93 0.44 2x79A1 LEU 185 HD23 -0.09 -0.02 0.01 -0.04 0.89 0.74 2x79A1 LEU 187 HA -0.02 -0.16 0.30 -0.75 4.35 3.72 2x79A1 LEU 187 HB2 0.03 0.21 0.21 -0.04 1.64 2.05 2x79A1 LEU 187 HB3 0.03 -0.03 0.20 -0.04 1.64 1.80 2x79A1 LEU 187 HG 0.10 0.15 0.10 -0.04 1.64 1.95 2x79A1 LEU 187 HD13 0.14 -0.07 -0.05 -0.04 0.93 0.91 2x79A1 LEU 187 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.84 2x79A1 ASP 188 H -0.18 0.41 -2.09 -0.55 8.40 5.99 2x79A1 ASP 188 HA -0.13 0.07 0.76 -0.75 4.63 4.56 2x79A1 ASP 188 HB2 -0.62 0.25 -0.12 -0.04 2.71 2.18 2x79A1 ASP 188 HB3 -0.35 0.06 0.00 -0.04 2.70 2.37 2x79A1 GLY 189 H -0.13 0.36 0.51 -0.55 8.43 8.63 2x79A1 GLY 189 HA2 -0.07 0.12 0.87 -0.51 4.01 4.41 2x79A1 GLY 189 HA3 -0.09 0.10 0.39 -0.51 4.01 3.90 2x79A1 ALA 190 H -0.07 0.20 0.06 -0.55 8.40 8.05 2x79A1 ALA 190 HA -0.04 0.11 0.61 -0.75 4.34 4.27 2x79A1 ALA 190 HB3 -0.04 0.04 0.09 -0.04 1.41 1.47 2x79A1 ASP 191 H -0.05 -0.03 -1.07 -0.55 8.40 6.70 2x79A1 ASP 191 HA -0.03 0.11 0.09 -0.75 4.63 4.05 2x79A1 ASP 191 HB2 -0.02 0.07 -0.29 -0.04 2.71 2.42 2x79A1 ASP 191 HB3 -0.01 0.01 0.05 -0.04 2.70 2.70 2x79A1 VAL 192 H -0.01 0.20 -0.25 -0.55 8.24 7.63 2x79A1 VAL 192 HA 0.01 0.10 0.95 -0.75 4.13 4.44 2x79A1 VAL 192 HB 0.02 0.01 -0.10 -0.04 2.12 2.01 2x79A1 VAL 192 HG13 0.03 -0.00 -0.04 -0.04 0.97 0.92 2x79A1 VAL 192 HG23 0.00 -0.01 -0.26 -0.04 0.95 0.64 2x79A1 SER 193 H 0.03 0.09 0.19 -0.55 8.46 8.22 2x79A1 SER 193 HA 0.04 0.29 0.87 -0.75 4.49 4.94 2x79A1 SER 193 HB2 0.03 -0.02 0.12 -0.04 3.95 4.04 2x79A1 SER 193 HB3 0.03 0.10 0.08 -0.04 3.93 4.10 2x79A1 LEU 194 H 0.06 0.23 0.16 -0.55 8.37 8.28 2x79A1 LEU 194 HA 0.16 0.16 0.30 -0.75 4.35 4.22 2x79A1 LEU 194 HB2 0.05 -0.00 0.16 -0.04 1.64 1.80 2x79A1 LEU 194 HB3 0.02 -0.03 -0.05 -0.04 1.64 1.53 2x79A1 LEU 194 HG -0.02 0.06 0.06 -0.04 1.64 1.70 2x79A1 LEU 194 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 2x79A1 LEU 194 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 2x79A1 GLY 195 H 0.05 -0.12 -0.79 -0.55 8.43 7.02 2x79A1 GLY 195 HA2 0.04 0.10 0.40 -0.51 4.01 4.05 2x79A1 GLY 195 HA3 0.03 -0.07 0.21 -0.51 4.01 3.67 2x79A1 GLU 196 H 0.05 0.09 0.08 -0.55 8.60 8.27 2x79A1 GLU 196 HA 0.05 0.05 0.67 -0.75 4.29 4.31 2x79A1 GLU 196 HB2 0.05 0.00 0.16 -0.04 2.09 2.26 2x79A1 GLU 196 HB3 0.04 0.06 0.07 -0.04 1.99 2.11 2x79A1 GLU 196 HG2 0.03 0.00 0.07 -0.04 2.34 2.40 2x79A1 GLU 196 HG3 0.03 -0.14 0.15 -0.04 2.34 2.34 2x79A1 VAL 197 H 0.09 0.38 -0.24 -0.55 8.24 7.93 2x79A1 VAL 197 HA 0.09 0.10 0.07 -0.75 4.13 3.63 2x79A1 VAL 197 HB 0.15 -0.08 -0.15 -0.04 2.12 2.00 2x79A1 VAL 197 HG13 0.22 0.02 0.01 -0.04 0.97 1.18 2x79A1 VAL 197 HG23 0.05 0.01 -0.10 -0.04 0.95 0.87 2x79A1 SER 199 HA 0.36 -0.26 0.27 -0.75 4.49 4.10 2x79A1 SER 199 HB2 0.20 -0.09 0.13 -0.04 3.95 4.15 2x79A1 SER 199 HB3 0.20 -0.09 0.14 -0.04 3.93 4.13 2x79A1 GLY 201 HA2 0.03 0.04 0.29 -0.51 4.01 3.86 2x79A1 GLY 201 HA3 0.03 0.13 0.33 -0.51 4.01 4.00 2x79A1 GLY 202 H -0.01 0.55 -0.22 -0.55 8.43 8.20 2x79A1 GLY 202 HA2 -0.08 -0.05 -0.38 -0.51 4.01 2.98 2x79A1 GLY 202 HA3 -0.01 0.00 0.20 -0.51 4.01 3.69 2x79A1 GLU 203 H -0.01 0.24 -0.11 -0.55 8.60 8.18 2x79A1 GLU 203 HA -0.00 0.13 0.86 -0.75 4.29 4.52 2x79A1 GLU 203 HB2 0.01 0.08 -0.00 -0.04 2.09 2.14 2x79A1 GLU 203 HB3 0.00 0.00 0.17 -0.04 1.99 2.12 2x79A1 GLU 203 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 2x79A1 GLU 203 HG3 0.00 -0.06 0.13 -0.04 2.34 2.37 2x79A1 ASN 204 H -0.05 0.10 -0.55 -0.55 8.53 7.49 2x79A1 ASN 204 HA -0.03 -0.04 0.28 -0.75 4.76 4.22 2x79A1 ASN 204 HB2 -0.02 0.21 0.03 -0.04 2.88 3.06 2x79A1 ASN 204 HB3 -0.04 0.03 0.08 -0.04 2.79 2.81 2x79A1 ASN 204 HD21 -0.01 -0.09 0.05 -0.04 7.03 6.93 2x79A1 ASN 204 HD22 -0.01 0.01 0.06 -0.04 7.74 7.76 2x79A1 PRO 205 HA -0.24 0.06 0.50 -0.51 4.44 4.25 2x79A1 PRO 205 HB2 -0.05 -0.05 0.01 -0.04 2.28 2.15 2x79A1 PRO 205 HB3 -0.09 0.11 0.19 -0.04 2.02 2.19 2x79A1 PRO 205 HG2 -0.03 -0.03 0.03 -0.04 2.03 1.97 2x79A1 PRO 205 HG3 -0.02 0.05 0.09 -0.04 2.03 2.10 2x79A1 PRO 205 HD2 -0.03 0.09 0.08 -0.04 3.68 3.78 2x79A1 PRO 205 HD3 -0.05 0.35 0.06 -0.04 3.65 3.97 2x79A1 GLY 206 H -0.16 0.09 0.13 -0.55 8.43 7.95 2x79A1 GLY 206 HA2 -0.02 0.01 0.25 -0.51 4.01 3.73 2x79A1 GLY 206 HA3 -0.04 0.20 0.39 -0.51 4.01 4.05 2x79A1 PRO 208 HA 0.23 -0.04 0.16 -0.51 4.44 4.28 2x79A1 PRO 208 HB2 0.08 -0.18 0.07 -0.04 2.28 2.22 2x79A1 PRO 208 HB3 0.08 0.06 0.21 -0.04 2.02 2.32 2x79A1 PRO 208 HG2 0.03 -0.09 0.14 -0.04 2.03 2.08 2x79A1 PRO 208 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 2x79A1 PRO 208 HD2 0.03 0.03 -0.23 -0.04 3.68 3.47 2x79A1 PRO 208 HD3 0.04 0.12 -0.45 -0.04 3.65 3.32 2x79A1 PHE 209 H 0.30 0.16 0.13 -0.55 8.34 8.38 2x79A1 PHE 209 HA -0.28 0.17 0.51 -0.75 4.62 4.26 2x79A1 PHE 209 HB2 -0.19 0.02 0.12 -0.04 3.15 3.06 2x79A1 PHE 209 HB3 -0.09 0.00 0.04 -0.04 3.06 2.97 2x79A1 PHE 209 HD2 -0.82 -0.01 -0.05 -0.04 7.28 6.37 2x79A1 PHE 209 HE2 -0.30 0.05 -0.12 -0.04 7.38 6.97 2x79A1 PHE 209 HZ -0.17 0.02 -0.02 -0.04 7.32 7.11 2x79A1 SER 210 H 0.10 0.02 -0.11 -0.55 8.46 7.93 2x79A1 SER 210 HA -0.03 0.05 0.44 -0.75 4.49 4.19 2x79A1 SER 210 HB2 0.00 0.27 0.02 -0.04 3.95 4.19 2x79A1 SER 210 HB3 0.03 -0.06 0.08 -0.04 3.93 3.94 2x79A1 THR 211 H 0.01 0.08 -0.38 -0.55 8.28 7.44 2x79A1 THR 211 HA -0.08 0.15 0.62 -0.75 4.39 4.33 2x79A1 THR 211 HB 0.00 0.09 0.16 -0.04 4.32 4.54 2x79A1 THR 211 HG23 -0.11 0.00 -0.05 -0.04 1.22 1.02 2x79A1 ALA 212 H -0.11 0.08 -0.24 -0.55 8.40 7.58 2x79A1 ALA 212 HA -0.07 0.08 0.47 -0.75 4.34 4.07 2x79A1 ALA 212 HB3 -0.33 -0.01 0.12 -0.04 1.41 1.15 2x79A1 ILE 213 H -0.27 0.29 -0.37 -0.55 8.25 7.35 2x79A1 ILE 213 HA -0.05 0.15 0.67 -0.75 4.18 4.19 2x79A1 ILE 213 HB -0.13 0.06 0.12 -0.04 1.89 1.89 2x79A1 ILE 213 HG12 -0.74 -0.05 -0.09 -0.04 1.49 0.56 2x79A1 ILE 213 HG13 -0.50 0.36 0.05 -0.04 1.21 1.07 2x79A1 ILE 213 HG23 -0.07 -0.01 -0.05 -0.04 0.93 0.76 2x79A1 ILE 213 HD13 -0.09 -0.04 -0.05 -0.04 0.88 0.66 2x79A1 ILE 215 HA -0.21 0.08 0.25 -0.75 4.18 3.55 2x79A1 ILE 215 HB -0.40 0.12 -0.06 -0.04 1.89 1.51 2x79A1 ILE 215 HG12 -0.19 -0.04 0.02 -0.04 1.49 1.24 2x79A1 ILE 215 HG13 -0.16 0.38 0.16 -0.04 1.21 1.55 2x79A1 ILE 215 HG23 -0.65 -0.01 -0.20 -0.04 0.93 0.02 2x79A1 ILE 215 HD13 -0.15 -0.03 0.01 -0.04 0.88 0.67 2x79A1 PHE 216 H -0.11 0.32 -0.37 -0.55 8.34 7.63 2x79A1 PHE 216 HA -0.11 0.02 0.36 -0.75 4.62 4.14 2x79A1 PHE 216 HB2 0.00 0.06 0.15 -0.04 3.15 3.32 2x79A1 PHE 216 HB3 0.13 -0.05 0.14 -0.04 3.06 3.24 2x79A1 PHE 216 HD2 -0.05 0.06 0.02 -0.04 7.28 7.27 2x79A1 PHE 216 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.29 2x79A1 PHE 216 HZ 0.03 0.05 -0.10 -0.04 7.32 7.27 2x79A1 VAL 217 H -0.01 0.56 0.19 -0.55 8.24 8.43 2x79A1 VAL 217 HA 0.05 0.03 0.54 -0.75 4.13 3.99 2x79A1 VAL 217 HB -0.34 0.05 -0.04 -0.04 2.12 1.74 2x79A1 VAL 217 HG13 -1.09 -0.02 -0.16 -0.04 0.97 -0.34 2x79A1 VAL 217 HG23 -0.18 0.09 0.07 -0.04 0.95 0.89 2x79A1 GLY 218 H -0.19 0.28 -0.10 -0.55 8.43 7.87 2x79A1 GLY 218 HA2 -0.06 -0.01 0.21 -0.51 4.01 3.64 2x79A1 GLY 218 HA3 -0.09 0.09 0.07 -0.51 4.01 3.57 2x79A1 GLY 219 H -0.15 0.24 -0.97 -0.55 8.43 7.02 2x79A1 GLY 219 HA2 -0.22 0.02 0.63 -0.51 4.01 3.92 2x79A1 GLY 219 HA3 -0.45 0.04 0.23 -0.51 4.01 3.33 2x79A1 TRP 220 H 0.03 0.71 0.12 -0.55 7.97 8.28 2x79A1 TRP 220 HA 0.01 0.09 0.66 -0.75 4.62 4.61 2x79A1 TRP 220 HB2 0.04 0.12 0.16 -0.04 3.23 3.51 2x79A1 TRP 220 HB3 0.17 -0.10 0.00 -0.04 3.23 3.26 2x79A1 TRP 220 HD1 0.05 0.22 0.08 -0.04 7.22 7.52 2x79A1 TRP 220 HE1 0.08 -0.03 0.01 -0.04 10.20 10.22 2x79A1 TRP 220 HE3 0.05 -0.11 0.00 -0.04 7.59 7.50 2x79A1 TRP 220 HZ2 0.06 0.00 0.00 -0.04 7.44 7.47 2x79A1 TRP 220 HZ3 -0.22 0.01 -0.08 -0.04 7.13 6.80 2x79A1 TRP 220 HH2 -0.02 0.06 -0.02 -0.04 7.19 7.17 2x79A1 ILE 221 H 0.12 0.44 -0.09 -0.55 8.25 8.17 2x79A1 ILE 221 HA 0.17 -0.04 0.24 -0.75 4.18 3.79 2x79A1 ILE 221 HB 0.08 0.28 0.07 -0.04 1.89 2.27 2x79A1 ILE 221 HG12 -0.02 0.02 -0.24 -0.04 1.49 1.21 2x79A1 ILE 221 HG13 0.18 -0.02 -0.10 -0.04 1.21 1.22 2x79A1 ILE 221 HG23 0.13 -0.04 -0.23 -0.04 0.93 0.76 2x79A1 ILE 221 HD13 0.36 -0.02 -0.05 -0.04 0.88 1.14 2x79A1 ALA 222 H 0.10 0.23 -0.42 -0.55 8.40 7.77 2x79A1 ALA 222 HA 0.09 -0.00 0.35 -0.75 4.34 4.03 2x79A1 ALA 222 HB3 0.13 0.02 0.03 -0.04 1.41 1.54 2x79A1 VAL 223 H 0.14 0.30 -0.07 -0.55 8.24 8.06 2x79A1 VAL 223 HA 0.06 0.04 0.38 -0.75 4.13 3.85 2x79A1 VAL 223 HB 0.34 0.09 0.10 -0.04 2.12 2.61 2x79A1 VAL 223 HG13 -0.10 -0.00 -0.14 -0.04 0.97 0.68 2x79A1 VAL 223 HG23 0.03 -0.00 0.01 -0.04 0.95 0.94 2x79A1 VAL 224 H 0.20 0.46 -0.32 -0.55 8.24 8.03 2x79A1 VAL 224 HA 0.18 0.05 0.33 -0.75 4.13 3.93 2x79A1 VAL 224 HB 0.18 0.01 -0.08 -0.04 2.12 2.19 2x79A1 VAL 224 HG13 0.10 -0.02 -0.29 -0.04 0.97 0.73 2x79A1 VAL 224 HG23 0.21 0.00 -0.08 -0.04 0.95 1.04 2x79A1 VAL 225 H 0.06 0.67 0.03 -0.55 8.24 8.46 2x79A1 VAL 225 HA 0.01 0.02 0.38 -0.75 4.13 3.78 2x79A1 VAL 225 HB -0.02 0.15 0.08 -0.04 2.12 2.29 2x79A1 VAL 225 HG13 -0.26 -0.02 -0.23 -0.04 0.97 0.43 2x79A1 VAL 225 HG23 0.07 -0.01 -0.03 -0.04 0.95 0.94 2x79A1 SER 226 H -0.10 0.38 -0.60 -0.55 8.46 7.60 2x79A1 SER 226 HA -0.22 0.12 0.97 -0.75 4.49 4.60 2x79A1 SER 226 HB2 -0.03 -0.18 0.10 -0.04 3.95 3.80 2x79A1 SER 226 HB3 -0.68 -0.00 -0.08 -0.04 3.93 3.13 2x79A1 ILE 227 H -0.04 0.45 -0.22 -0.55 8.25 7.89 2x79A1 ILE 227 HA 0.03 0.20 0.72 -0.75 4.18 4.37 2x79A1 ILE 227 HB 0.00 -0.13 -0.02 -0.04 1.89 1.70 2x79A1 ILE 227 HG12 0.02 -0.07 0.06 -0.04 1.49 1.47 2x79A1 ILE 227 HG13 -0.00 0.60 0.17 -0.04 1.21 1.94 2x79A1 ILE 227 HG23 0.18 0.05 0.02 -0.04 0.93 1.14 2x79A1 ILE 227 HD13 -0.30 -0.12 -0.13 -0.04 0.88 0.29 2x79A1 HIS 228 H -0.03 0.21 -0.17 -0.55 8.41 7.88 2x79A1 HIS 228 HA 0.03 0.01 0.26 -0.75 4.63 4.18 2x79A1 HIS 228 HB2 0.16 -0.15 -0.19 -0.04 3.26 3.05 2x79A1 HIS 228 HB3 0.09 0.26 -0.31 -0.04 3.20 3.20 2x79A1 HIS 228 HD2 0.03 -0.07 -0.00 -0.04 6.97 6.88 2x79A1 HIS 228 HE1 0.01 0.16 0.10 -0.04 7.75 7.97 2x79A1 ASP 229 H 0.13 0.17 -1.04 -0.55 8.40 7.11 2x79A1 ASP 229 HA 0.08 0.05 0.32 -0.75 4.63 4.33 2x79A1 ASP 229 HB2 0.07 0.17 0.04 -0.04 2.71 2.94 2x79A1 ASP 229 HB3 0.05 0.03 0.02 -0.04 2.70 2.76 2x79A1 ILE 230 H 0.02 0.36 0.07 -0.55 8.25 8.15 2x79A1 ILE 230 HA 0.01 0.23 0.93 -0.75 4.18 4.59 2x79A1 ILE 230 HB 0.00 0.01 -0.07 -0.04 1.89 1.80 2x79A1 ILE 230 HG12 -0.02 -0.00 -0.09 -0.04 1.49 1.33 2x79A1 ILE 230 HG13 -0.03 0.02 0.06 -0.04 1.21 1.22 2x79A1 ILE 230 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2x79A1 ILE 230 HD13 -0.11 0.01 -0.02 -0.04 0.88 0.71 2x79A1 VAL 231 H 0.01 0.52 -0.03 -0.55 8.24 8.19 2x79A1 VAL 231 HA -0.06 0.02 0.29 -0.75 4.13 3.62 2x79A1 VAL 231 HB -0.04 0.01 -0.16 -0.04 2.12 1.89 2x79A1 VAL 231 HG13 -0.11 0.05 -0.27 -0.04 0.97 0.60 2x79A1 VAL 231 HG23 -0.05 -0.00 -0.05 -0.04 0.95 0.81 2x79A1 LYS 232 H 0.02 0.36 -0.51 -0.55 8.42 7.73 2x79A1 LYS 232 HA -0.00 0.13 0.38 -0.75 4.32 4.08 2x79A1 LYS 232 HB2 0.03 -0.10 0.04 -0.04 1.87 1.79 2x79A1 LYS 232 HB3 0.05 0.08 0.12 -0.04 1.79 2.01 2x79A1 LYS 232 HG2 0.04 0.20 -0.04 -0.04 1.46 1.63 2x79A1 LYS 232 HG3 0.02 0.01 -0.28 -0.04 1.46 1.17 2x79A1 LYS 232 HD2 0.02 -0.03 -0.14 -0.04 1.69 1.50 2x79A1 LYS 232 HD3 0.04 -0.11 -0.44 -0.04 1.68 1.13 2x79A1 LYS 232 HE2 0.01 0.04 0.03 -0.04 2.99 3.03 2x79A1 LYS 232 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 2x79A1 GLU 233 H -0.02 0.43 -0.76 -0.55 8.60 7.70 2x79A1 GLU 233 HA 0.01 0.07 0.19 -0.75 4.29 3.80 2x79A1 GLU 233 HB2 0.01 0.17 -0.07 -0.04 2.09 2.16 2x79A1 GLU 233 HB3 0.02 -0.22 0.19 -0.04 1.99 1.93 2x79A1 GLU 233 HG2 0.01 -0.08 0.03 -0.04 2.34 2.26 2x79A1 GLU 233 HG3 0.01 0.60 0.03 -0.04 2.34 2.93 2x79A1 CYS 234 H -0.05 0.46 0.21 -0.55 8.50 8.57 2x79A1 CYS 234 HA 0.03 0.11 0.93 -0.75 4.58 4.89 2x79A1 CYS 234 HB2 -0.29 0.04 0.15 -0.04 2.97 2.83 2x79A1 CYS 234 HB3 -0.55 0.01 0.03 -0.04 2.97 2.43 2x79A1 LYS 235 H 0.12 0.07 -0.06 -0.55 8.42 8.00 2x79A1 LYS 235 HA 0.08 0.06 0.34 -0.75 4.32 4.05 2x79A1 LYS 235 HB2 0.16 -0.05 0.05 -0.04 1.87 1.99 2x79A1 LYS 235 HB3 0.08 0.01 -0.07 -0.04 1.79 1.77 2x79A1 LYS 235 HG2 0.07 0.13 -0.14 -0.04 1.46 1.47 2x79A1 LYS 235 HG3 0.09 -0.10 -0.24 -0.04 1.46 1.17 2x79A1 LYS 235 HD2 0.07 -0.10 -0.07 -0.04 1.69 1.55 2x79A1 LYS 235 HD3 0.05 0.00 -0.06 -0.04 1.68 1.63 2x79A1 LYS 235 HE2 0.04 0.11 -0.08 -0.04 2.99 3.02 2x79A1 LYS 235 HE3 0.05 -0.02 -0.10 -0.04 2.99 2.88 2x79A1 VAL 236 H 0.09 0.23 0.27 -0.55 8.24 8.27 2x79A1 VAL 236 HA 0.06 0.09 0.73 -0.75 4.13 4.25 2x79A1 VAL 236 HB -0.00 0.13 -0.15 -0.04 2.12 2.05 2x79A1 VAL 236 HG13 0.09 0.05 -0.17 -0.04 0.97 0.90 2x79A1 VAL 236 HG23 -0.05 -0.03 -0.07 -0.04 0.95 0.76 2x79A1 ASP 237 H -0.03 0.14 0.05 -0.55 8.40 8.02 2x79A1 ASP 237 HA -0.10 0.22 0.72 -0.75 4.63 4.72 2x79A1 ASP 237 HB2 -0.03 0.03 -0.02 -0.04 2.71 2.64 2x79A1 ASP 237 HB3 -0.06 -0.05 0.01 -0.04 2.70 2.56 2x79A1 PRO 238 HA -0.36 0.17 0.48 -0.51 4.44 4.23 2x79A1 PRO 238 HB2 -0.34 -0.01 0.02 -0.04 2.28 1.90 2x79A1 PRO 238 HB3 -1.26 0.09 0.13 -0.04 2.02 0.94 2x79A1 PRO 238 HG2 -0.23 -0.06 0.10 -0.04 2.03 1.80 2x79A1 PRO 238 HG3 -0.40 0.06 0.10 -0.04 2.03 1.75 2x79A1 PRO 238 HD2 -0.19 0.03 0.31 -0.04 3.68 3.79 2x79A1 PRO 238 HD3 -0.47 0.32 0.24 -0.04 3.65 3.70 2x79A1 ASN 239 H -0.14 0.06 -0.34 -0.55 8.53 7.57 2x79A1 ASN 239 HA -0.07 0.26 0.82 -0.75 4.76 5.01 2x79A1 ASN 239 HB2 -0.07 -0.02 0.12 -0.04 2.88 2.87 2x79A1 ASN 239 HB3 -0.05 -0.02 0.14 -0.04 2.79 2.82 2x79A1 ASN 239 HD21 -0.06 0.02 -0.02 -0.04 7.03 6.93 2x79A1 ASN 239 HD22 -0.05 -0.02 0.01 -0.04 7.74 7.64 2x79A1 ALA 240 H -0.09 0.46 -0.30 -0.55 8.40 7.93 2x79A1 ALA 240 HA -0.04 0.10 0.79 -0.75 4.34 4.44 2x79A1 ALA 240 HB3 -0.05 -0.03 -0.07 -0.04 1.41 1.22 2x79A1 SER 241 H -0.03 -0.15 0.13 -0.55 8.46 7.87 2x79A1 SER 241 HA -0.03 0.41 0.67 -0.75 4.49 4.79 2x79A1 SER 241 HB2 -0.01 -0.03 0.24 -0.04 3.95 4.10 2x79A1 SER 241 HB3 -0.02 0.14 0.02 -0.04 3.93 4.04 2x79A1 ARG 242 H -0.01 0.19 0.17 -0.55 8.46 8.26 2x79A1 ARG 242 HA -0.01 0.23 0.55 -0.75 4.34 4.36 2x79A1 ARG 242 HB2 -0.00 -0.06 0.09 -0.04 1.90 1.89 2x79A1 ARG 242 HB3 0.00 0.08 0.10 -0.04 1.80 1.94 2x79A1 ARG 242 HG2 -0.01 -0.07 0.08 -0.04 1.67 1.64 2x79A1 ARG 242 HG3 -0.00 0.03 0.05 -0.04 1.67 1.71 2x79A1 ARG 242 HD2 -0.01 0.04 0.04 -0.04 3.22 3.25 2x79A1 ARG 242 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.20 2x79A1 GLU 243 H -0.01 -0.06 -0.17 -0.55 8.60 7.81 2x79A1 GLU 243 HA 0.01 0.27 0.72 -0.75 4.29 4.53 2x79A1 GLU 243 HB2 -0.01 -0.10 0.14 -0.04 2.09 2.08 2x79A1 GLU 243 HB3 -0.00 0.10 0.02 -0.04 1.99 2.06 2x79A1 GLU 243 HG2 -0.00 -0.13 0.02 -0.04 2.34 2.19 2x79A1 GLU 243 HG3 -0.00 0.05 0.03 -0.04 2.34 2.38 2x79A1 GLY 244 H -0.01 -0.00 0.08 -0.55 8.43 7.95 2x79A1 GLY 244 HA2 -0.01 0.12 0.36 -0.51 4.01 3.97 2x79A1 GLY 244 HA3 -0.02 0.03 0.37 -0.51 4.01 3.87 2x79A1 GLN 245 H -0.02 0.14 -0.75 -0.55 8.47 7.29 2x79A1 GLN 245 HA -0.02 0.15 0.80 -0.75 4.36 4.53 2x79A1 GLN 245 HB2 -0.06 -0.00 -0.13 -0.04 2.15 1.91 2x79A1 GLN 245 HB3 -0.05 0.14 -0.04 -0.04 2.02 2.02 2x79A1 GLN 245 HG2 -0.13 0.08 -0.03 -0.04 2.40 2.28 2x79A1 GLN 245 HG3 -0.07 -0.03 0.01 -0.04 2.39 2.26 2x79A1 GLN 245 HE21 -0.07 -0.14 0.02 -0.04 6.97 6.74 2x79A1 GLN 245 HE22 -0.09 -0.02 -0.07 -0.04 7.69 7.47 2x79A1 THR 246 H 0.00 0.15 -0.28 -0.55 8.28 7.60 2x79A1 THR 246 HA 0.03 0.17 0.80 -0.75 4.39 4.64 2x79A1 THR 246 HB 0.03 0.07 0.26 -0.04 4.32 4.64 2x79A1 THR 246 HG23 0.12 -0.02 0.07 -0.04 1.22 1.35 2x79A1 LYS 247 H 0.01 0.32 -0.18 -0.55 8.42 8.02 2x79A1 LYS 247 HA 0.04 0.15 0.73 -0.75 4.32 4.49 2x79A1 LYS 247 HB2 0.00 0.02 0.04 -0.04 1.87 1.89 2x79A1 LYS 247 HB3 0.00 0.00 -0.05 -0.04 1.79 1.71 2x79A1 LYS 247 HG2 0.01 0.05 -0.06 -0.04 1.46 1.42 2x79A1 LYS 247 HG3 0.00 -0.05 -0.07 -0.04 1.46 1.30 2x79A1 LYS 247 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2x79A1 LYS 247 HD3 0.02 0.05 -0.06 -0.04 1.68 1.65 2x79A1 LYS 247 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2x79A1 LYS 247 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2x79A1 ALA 248 H 0.02 0.22 -0.22 -0.55 8.40 7.87 2x79A1 ALA 248 HA 0.01 0.08 0.65 -0.75 4.34 4.32 2x79A1 ALA 248 HB3 0.08 0.06 0.12 -0.04 1.41 1.62 2x79A1 ASP 249 H 0.01 0.13 -0.55 -0.55 8.40 7.45 2x79A1 ASP 249 HA -0.07 0.13 0.49 -0.75 4.63 4.43 2x79A1 ASP 249 HB2 -0.08 -0.01 0.12 -0.04 2.71 2.70 2x79A1 ASP 249 HB3 -0.66 0.02 -0.08 -0.04 2.70 1.93 2x79A1 ALA 250 H 0.11 0.28 -0.27 -0.55 8.40 7.97 2x79A1 ALA 250 HA 0.31 0.10 0.49 -0.75 4.34 4.48 2x79A1 ALA 250 HB3 0.21 0.03 0.05 -0.04 1.41 1.66 2x79A1 ARG 251 H 0.04 0.27 -0.42 -0.55 8.46 7.79 2x79A1 ARG 251 HA -0.03 0.04 0.42 -0.75 4.34 4.01 2x79A1 ARG 251 HB2 -0.05 0.15 0.16 -0.04 1.90 2.11 2x79A1 ARG 251 HB3 -0.13 0.04 0.15 -0.04 1.80 1.83 2x79A1 ARG 251 HG2 -0.29 -0.01 -0.14 -0.04 1.67 1.19 2x79A1 ARG 251 HG3 -0.10 -0.02 0.04 -0.04 1.67 1.54 2x79A1 ARG 251 HD2 -0.10 -0.04 -0.02 -0.04 3.22 3.02 2x79A1 ARG 251 HD3 -0.07 -0.01 -0.03 -0.04 3.22 3.07 2x79A1 TYR 252 H 0.11 0.42 -0.33 -0.55 8.29 7.95 2x79A1 TYR 252 HA 0.02 0.05 0.66 -0.75 4.56 4.54 2x79A1 TYR 252 HB2 -0.03 0.16 0.15 -0.04 3.06 3.30 2x79A1 TYR 252 HB3 0.00 -0.00 -0.07 -0.04 2.98 2.87 2x79A1 TYR 252 HD2 0.01 0.21 0.03 -0.04 7.15 7.36 2x79A1 TYR 252 HE2 0.02 0.02 -0.04 -0.04 6.85 6.82 2x79A1 ALA 253 H 0.12 0.64 -0.02 -0.55 8.40 8.59 2x79A1 ALA 253 HA 0.07 0.03 0.26 -0.75 4.34 3.95 2x79A1 ALA 253 HB3 0.24 0.01 0.12 -0.04 1.41 1.74 2x79A1 THR 254 H 0.06 0.28 -0.71 -0.55 8.28 7.36 2x79A1 THR 254 HA 0.06 0.11 0.95 -0.75 4.39 4.76 2x79A1 THR 254 HB -0.00 0.16 0.03 -0.04 4.32 4.47 2x79A1 THR 254 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 2x79A1 ALA 255 H 0.03 0.19 -0.20 -0.55 8.40 7.87 2x79A1 ALA 255 HA 0.01 0.00 0.56 -0.75 4.34 4.16 2x79A1 ALA 255 HB3 0.02 0.15 0.26 -0.04 1.41 1.80 2x79A1 GLN 256 H -0.02 0.26 -0.47 -0.55 8.47 7.70 2x79A1 GLN 256 HA -0.18 0.16 0.61 -0.75 4.36 4.20 2x79A1 GLN 256 HB2 -0.28 0.05 -0.03 -0.04 2.15 1.85 2x79A1 GLN 256 HB3 -1.18 0.01 -0.07 -0.04 2.02 0.74 2x79A1 GLN 256 HG2 0.16 0.09 -0.16 -0.04 2.40 2.44 2x79A1 GLN 256 HG3 0.07 0.01 -0.22 -0.04 2.39 2.21 2x79A1 GLN 256 HE21 0.19 -0.04 -0.10 -0.04 6.97 6.98 2x79A1 GLN 256 HE22 0.26 -0.01 -0.14 -0.04 7.69 7.77 2x79A1 TRP 257 H 0.04 0.13 -0.14 -0.55 7.97 7.45 2x79A1 TRP 257 HA -0.36 0.12 0.45 -0.75 4.62 4.08 2x79A1 TRP 257 HB2 -0.19 0.05 0.21 -0.04 3.23 3.25 2x79A1 TRP 257 HB3 -0.13 0.01 0.13 -0.04 3.23 3.20 2x79A1 TRP 257 HD1 -0.17 0.04 0.07 -0.04 7.22 7.12 2x79A1 TRP 257 HE1 -0.09 0.00 -0.00 -0.04 10.20 10.07 2x79A1 TRP 257 HE3 -0.08 0.07 -0.49 -0.04 7.59 7.05 2x79A1 TRP 257 HZ2 -0.05 0.00 -0.01 -0.04 7.44 7.35 2x79A1 TRP 257 HZ3 -0.05 -0.03 -0.06 -0.04 7.13 6.95 2x79A1 TRP 257 HH2 -0.03 -0.03 -0.04 -0.04 7.19 7.04 2x79A1 LEU 258 H 0.05 0.21 -0.75 -0.55 8.37 7.33 2x79A1 LEU 258 HA 0.01 0.13 0.74 -0.75 4.35 4.48 2x79A1 LEU 258 HB2 0.04 0.08 0.01 -0.04 1.64 1.73 2x79A1 LEU 258 HB3 0.05 -0.08 0.15 -0.04 1.64 1.72 2x79A1 LEU 258 HG 0.30 0.10 -0.10 -0.04 1.64 1.90 2x79A1 LEU 258 HD13 0.06 -0.04 -0.05 -0.04 0.93 0.87 2x79A1 LEU 258 HD23 0.39 -0.00 -0.06 -0.04 0.89 1.17 2x79A1 GLY 259 H -0.16 0.42 -0.41 -0.55 8.43 7.74 2x79A1 GLY 259 HA2 0.04 0.10 0.70 -0.51 4.01 4.34 2x79A1 GLY 259 HA3 0.10 0.11 0.21 -0.51 4.01 3.92 2x79A1 VAL 261 HA -0.35 -0.08 0.14 -0.75 4.13 3.09 2x79A1 VAL 261 HB -1.62 0.11 0.00 -0.04 2.12 0.57 2x79A1 VAL 261 HG13 -0.37 -0.02 0.01 -0.04 0.97 0.55 2x79A1 VAL 261 HG23 -1.31 -0.02 0.04 -0.04 0.95 -0.39 2x79A1 PRO 262 HA -0.10 0.06 0.59 -0.51 4.44 4.47 2x79A1 PRO 262 HB2 0.01 0.00 -0.06 -0.04 2.28 2.20 2x79A1 PRO 262 HB3 -0.07 -0.01 0.00 -0.04 2.02 1.90 2x79A1 PRO 262 HG2 0.01 0.00 -0.25 -0.04 2.03 1.75 2x79A1 PRO 262 HG3 -0.07 0.30 -0.50 -0.04 2.03 1.72 2x79A1 PRO 262 HD2 -0.36 0.27 -0.75 -0.04 3.68 2.81 2x79A1 PRO 262 HD3 -0.41 0.10 -0.11 -0.04 3.65 3.19 2x79A1 ALA 263 H 0.07 0.41 -0.02 -0.55 8.40 8.32 2x79A1 ALA 263 HA 0.17 0.01 0.33 -0.75 4.34 4.10 2x79A1 ALA 263 HB3 0.18 0.06 0.15 -0.04 1.41 1.76 2x79A1 SER 264 H 0.04 0.25 -0.19 -0.55 8.46 8.01 2x79A1 SER 264 HA 0.18 0.04 0.52 -0.75 4.49 4.49 2x79A1 SER 264 HB2 0.32 0.03 0.16 -0.04 3.95 4.41 2x79A1 SER 264 HB3 0.25 0.09 0.09 -0.04 3.93 4.32 2x79A1 ILE 265 H 0.03 0.42 -0.59 -0.55 8.25 7.56 2x79A1 ILE 265 HA 0.01 0.13 0.86 -0.75 4.18 4.42 2x79A1 ILE 265 HB -0.03 0.25 0.14 -0.04 1.89 2.21 2x79A1 ILE 265 HG12 -0.07 -0.08 0.01 -0.04 1.49 1.31 2x79A1 ILE 265 HG13 -0.11 0.37 0.05 -0.04 1.21 1.48 2x79A1 ILE 265 HG23 0.01 -0.03 0.04 -0.04 0.93 0.91 2x79A1 ILE 265 HD13 -0.02 -0.04 0.13 -0.04 0.88 0.90 2x79A1 ILE 266 H 0.09 0.35 -0.04 -0.55 8.25 8.09 2x79A1 ILE 266 HA 0.09 0.12 0.78 -0.75 4.18 4.41 2x79A1 ILE 266 HB 0.08 0.24 0.23 -0.04 1.89 2.40 2x79A1 ILE 266 HG12 0.02 -0.05 -0.00 -0.04 1.49 1.41 2x79A1 ILE 266 HG13 0.04 0.15 0.05 -0.04 1.21 1.42 2x79A1 ILE 266 HG23 -0.05 -0.01 -0.07 -0.04 0.93 0.76 2x79A1 ILE 266 HD13 0.07 -0.02 -0.03 -0.04 0.88 0.86 2x79A1 PHE 267 H 0.24 0.38 0.15 -0.55 8.34 8.56 2x79A1 PHE 267 HA -0.15 0.13 0.52 -0.75 4.62 4.38 2x79A1 PHE 267 HB2 -0.05 0.12 0.07 -0.04 3.15 3.25 2x79A1 PHE 267 HB3 -0.16 -0.09 -0.11 -0.04 3.06 2.66 2x79A1 PHE 267 HD2 -0.50 0.01 -0.05 -0.04 7.28 6.70 2x79A1 PHE 267 HE2 -0.20 -0.01 -0.09 -0.04 7.38 7.04 2x79A1 PHE 267 HZ -0.04 -0.03 -0.43 -0.04 7.32 6.77 2x79A1 GLY 268 H 0.17 0.04 -0.60 -0.55 8.43 7.49 2x79A1 GLY 268 HA2 0.21 0.12 0.37 -0.51 4.01 4.20 2x79A1 GLY 268 HA3 0.12 0.10 0.12 -0.51 4.01 3.84 2x79A1 PHE 269 H 0.23 0.17 -0.57 -0.55 8.34 7.62 2x79A1 PHE 269 HA 0.08 0.11 0.46 -0.75 4.62 4.52 2x79A1 PHE 269 HB2 0.05 0.08 0.18 -0.04 3.15 3.42 2x79A1 PHE 269 HB3 0.02 0.03 0.27 -0.04 3.06 3.35 2x79A1 PHE 269 HD2 0.05 0.05 0.01 -0.04 7.28 7.35 2x79A1 PHE 269 HE2 0.06 0.03 -0.04 -0.04 7.38 7.38 2x79A1 PHE 269 HZ 0.05 -0.03 -0.01 -0.04 7.32 7.29 2x79A1 ILE 270 H 0.17 0.67 0.14 -0.55 8.25 8.68 2x79A1 ILE 270 HA -0.08 0.00 0.24 -0.75 4.18 3.59 2x79A1 ILE 270 HB 0.05 0.11 0.23 -0.04 1.89 2.24 2x79A1 ILE 270 HG12 -0.23 0.03 0.17 -0.04 1.49 1.41 2x79A1 ILE 270 HG13 -0.23 -0.09 -0.12 -0.04 1.21 0.72 2x79A1 ILE 270 HG23 0.09 0.02 0.10 -0.04 0.93 1.10 2x79A1 ILE 270 HD13 -0.81 -0.02 -0.13 -0.04 0.88 -0.12 2x79A1 GLY 271 H 0.17 0.16 -1.23 -0.55 8.43 6.97 2x79A1 GLY 271 HA2 0.55 -0.03 0.65 -0.51 4.01 4.67 2x79A1 GLY 271 HA3 0.58 0.12 0.30 -0.51 4.01 4.50 2x79A1 ALA 272 H 0.03 0.57 0.14 -0.55 8.40 8.60 2x79A1 ALA 272 HA 0.06 0.14 0.75 -0.75 4.34 4.54 2x79A1 ALA 272 HB3 0.03 0.00 0.20 -0.04 1.41 1.60 2x79A1 ALA 273 H -0.20 0.28 -0.30 -0.55 8.40 7.64 2x79A1 ALA 273 HA -0.21 0.14 0.56 -0.75 4.34 4.08 2x79A1 ALA 273 HB3 -0.49 -0.00 -0.05 -0.04 1.41 0.82 2x79A1 SER 274 H -0.04 0.36 -0.19 -0.55 8.46 8.04 2x79A1 SER 274 HA -0.08 0.06 0.40 -0.75 4.49 4.11 2x79A1 SER 274 HB2 -0.10 0.13 0.17 -0.04 3.95 4.11 2x79A1 SER 274 HB3 -0.15 -0.09 0.14 -0.04 3.93 3.79 2x79A1 VAL 276 HA 0.00 -0.12 0.17 -0.75 4.13 3.43 2x79A1 VAL 276 HB 0.01 0.06 0.19 -0.04 2.12 2.35 2x79A1 VAL 276 HG13 -0.00 0.03 0.03 -0.04 0.97 0.99 2x79A1 VAL 276 HG23 0.02 -0.01 0.10 -0.04 0.95 1.02 2x79A1 LEU 277 H -0.04 -0.08 -1.30 -0.55 8.37 6.40 2x79A1 LEU 277 HA -0.03 0.09 0.69 -0.75 4.35 4.34 2x79A1 LEU 277 HB2 -0.05 -0.02 -0.13 -0.04 1.64 1.41 2x79A1 LEU 277 HB3 -0.06 0.27 0.03 -0.04 1.64 1.84 2x79A1 LEU 277 HG -0.05 -0.11 0.05 -0.04 1.64 1.50 2x79A1 LEU 277 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.87 2x79A1 LEU 277 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.71 2x79A1 VAL 278 H -0.06 0.07 -0.06 -0.55 8.24 7.65 2x79A1 VAL 278 HA -0.07 0.19 0.93 -0.75 4.13 4.42 2x79A1 VAL 278 HB -0.10 0.58 0.30 -0.04 2.12 2.85 2x79A1 VAL 278 HG13 -0.12 -0.09 -0.12 -0.04 0.97 0.60 2x79A1 VAL 278 HG23 -0.10 0.00 -0.01 -0.04 0.95 0.80 2x79A1 GLY 279 H -0.06 0.37 0.38 -0.55 8.43 8.57 2x79A1 GLY 279 HA2 -0.03 0.07 0.31 -0.51 4.01 3.85 2x79A1 GLY 279 HA3 -0.06 0.14 0.73 -0.51 4.01 4.31 2x79A1 GLU 280 H -0.13 0.31 0.09 -0.55 8.60 8.33 2x79A1 GLU 280 HA -0.40 0.10 0.87 -0.75 4.29 4.11 2x79A1 GLU 280 HB2 -0.23 0.08 0.13 -0.04 2.09 2.04 2x79A1 GLU 280 HB3 -0.38 -0.10 0.01 -0.04 1.99 1.48 2x79A1 GLU 280 HG2 -0.18 0.03 -0.33 -0.04 2.34 1.82 2x79A1 GLU 280 HG3 -0.21 0.01 -0.18 -0.04 2.34 1.92 2x79A1 TRP 281 H -0.56 0.19 0.11 -0.55 7.97 7.16 2x79A1 TRP 281 HA -0.06 0.28 0.58 -0.75 4.62 4.67 2x79A1 TRP 281 HB2 0.06 -0.05 0.05 -0.04 3.23 3.25 2x79A1 TRP 281 HB3 0.03 0.12 0.05 -0.04 3.23 3.38 2x79A1 TRP 281 HD1 0.02 0.11 0.01 -0.04 7.22 7.32 2x79A1 TRP 281 HE1 0.03 0.01 0.03 -0.04 10.20 10.23 2x79A1 TRP 281 HE3 0.16 0.02 -0.54 -0.04 7.59 7.17 2x79A1 TRP 281 HZ2 0.09 -0.01 0.01 -0.04 7.44 7.49 2x79A1 TRP 281 HZ3 0.45 -0.07 -0.02 -0.04 7.13 7.45 2x79A1 TRP 281 HH2 0.26 -0.04 0.04 -0.04 7.19 7.41 2x79A1 ASN 282 H -1.00 0.00 -0.13 -0.55 8.53 6.86 2x79A1 ASN 282 HA 0.19 0.13 0.47 -0.75 4.76 4.79 2x79A1 ASN 282 HB2 -1.34 0.06 0.10 -0.04 2.88 1.66 2x79A1 ASN 282 HB3 -0.54 -0.05 0.11 -0.04 2.79 2.27 2x79A1 ASN 282 HD21 -0.27 -0.02 -0.01 -0.04 7.03 6.69 2x79A1 ASN 282 HD22 -0.24 0.05 0.01 -0.04 7.74 7.52 2x79A1 PRO 283 HA -0.46 0.22 0.32 -0.51 4.44 4.00 2x79A1 PRO 283 HB2 0.06 -0.22 0.21 -0.04 2.28 2.28 2x79A1 PRO 283 HB3 0.15 0.13 0.09 -0.04 2.02 2.35 2x79A1 PRO 283 HG2 0.32 -0.04 0.16 -0.04 2.03 2.43 2x79A1 PRO 283 HG3 0.02 0.15 0.16 -0.04 2.03 2.32 2x79A1 PRO 283 HD2 0.24 -0.04 0.24 -0.04 3.68 4.07 2x79A1 PRO 283 HD3 0.25 0.53 0.43 -0.04 3.65 4.83 2x79A1 VAL 284 H -0.09 0.14 0.01 -0.55 8.24 7.74 2x79A1 VAL 284 HA -0.09 0.08 0.29 -0.75 4.13 3.66 2x79A1 VAL 284 HB -0.28 -0.06 0.00 -0.04 2.12 1.74 2x79A1 VAL 284 HG13 -0.23 -0.01 -0.30 -0.04 0.97 0.39 2x79A1 VAL 284 HG23 -0.17 0.01 0.02 -0.04 0.95 0.77 2x79A1 ILE 285 H -0.23 0.08 -0.64 -0.55 8.25 6.91 2x79A1 ILE 285 HA -0.18 0.06 0.56 -0.75 4.18 3.87 2x79A1 ILE 285 HB -0.30 0.01 0.07 -0.04 1.89 1.62 2x79A1 ILE 285 HG12 -0.20 0.02 0.00 -0.04 1.49 1.28 2x79A1 ILE 285 HG13 -0.25 -0.08 -0.05 -0.04 1.21 0.78 2x79A1 ILE 285 HG23 -0.23 0.03 -0.19 -0.04 0.93 0.50 2x79A1 ILE 285 HD13 -0.22 0.00 -0.02 -0.04 0.88 0.60 2x79A1 ALA 286 H -0.24 0.73 0.13 -0.55 8.40 8.47 2x79A1 ALA 286 HA -0.17 0.01 0.48 -0.75 4.34 3.90 2x79A1 ALA 286 HB3 -0.22 0.02 0.11 -0.04 1.41 1.28 2x79A1 ILE 287 H -0.15 0.26 -0.71 -0.55 8.25 7.10 2x79A1 ILE 287 HA -0.16 0.15 0.56 -0.75 4.18 3.97 2x79A1 ILE 287 HB -0.08 0.06 0.05 -0.04 1.89 1.88 2x79A1 ILE 287 HG12 -0.01 0.04 -0.08 -0.04 1.49 1.41 2x79A1 ILE 287 HG13 -0.07 0.16 -0.18 -0.04 1.21 1.07 2x79A1 ILE 287 HG23 -0.03 0.01 -0.29 -0.04 0.93 0.58 2x79A1 ILE 287 HD13 0.08 -0.05 -0.25 -0.04 0.88 0.63 2x79A1 THR 288 H -0.11 0.54 0.12 -0.55 8.28 8.28 2x79A1 THR 288 HA -0.05 0.04 0.47 -0.75 4.39 4.09 2x79A1 THR 288 HB -0.11 0.04 0.09 -0.04 4.32 4.30 2x79A1 THR 288 HG23 -0.07 -0.00 0.01 -0.04 1.22 1.11 2x79A1 GLU 289 H -0.13 0.50 -0.33 -0.55 8.60 8.10 2x79A1 GLU 289 HA -0.09 0.00 0.24 -0.75 4.29 3.69 2x79A1 GLU 289 HB2 -0.13 0.10 0.08 -0.04 2.09 2.10 2x79A1 GLU 289 HB3 -0.13 0.06 0.01 -0.04 1.99 1.88 2x79A1 GLU 289 HG2 -0.09 0.01 -0.01 -0.04 2.34 2.21 2x79A1 GLU 289 HG3 -0.10 -0.08 -0.02 -0.04 2.34 2.11 2x79A1 VAL 290 H -0.15 0.27 -0.39 -0.55 8.24 7.42 2x79A1 VAL 290 HA -0.13 0.14 0.64 -0.75 4.13 4.03 2x79A1 VAL 290 HB -0.20 0.06 0.19 -0.04 2.12 2.13 2x79A1 VAL 290 HG13 -0.22 -0.01 -0.21 -0.04 0.97 0.49 2x79A1 VAL 290 HG23 -0.14 0.02 0.02 -0.04 0.95 0.81 2x79A1 VAL 291 H -0.23 0.60 0.08 -0.55 8.24 8.14 2x79A1 VAL 291 HA -0.19 0.12 0.54 -0.75 4.13 3.85 2x79A1 VAL 291 HB -0.23 -0.01 0.10 -0.04 2.12 1.93 2x79A1 VAL 291 HG13 -1.02 -0.00 -0.02 -0.04 0.97 -0.11 2x79A1 VAL 291 HG23 -0.23 0.15 0.02 -0.04 0.95 0.85 2x79A1 GLY 292 H -0.08 0.49 -0.16 -0.55 8.43 8.13 2x79A1 GLY 292 HA2 0.01 0.08 0.35 -0.51 4.01 3.94 2x79A1 GLY 292 HA3 -0.03 0.12 0.30 -0.51 4.01 3.89 2x79A1 GLY 293 H -0.07 0.26 -0.61 -0.55 8.43 7.46 2x79A1 GLY 293 HA2 -0.04 0.04 0.66 -0.51 4.01 4.16 2x79A1 GLY 293 HA3 -0.06 0.16 0.34 -0.51 4.01 3.94 2x79A1 VAL 294 H -0.02 -0.17 -1.01 -0.55 8.24 6.48 2x79A1 VAL 294 HA -0.01 0.05 0.42 -0.75 4.13 3.83 2x79A1 VAL 294 HB -0.01 0.07 0.01 -0.04 2.12 2.15 2x79A1 VAL 294 HG13 0.03 -0.04 0.01 -0.04 0.97 0.93 2x79A1 VAL 294 HG23 -0.07 0.05 -0.19 -0.04 0.95 0.69 2x79A1 SER 295 H 0.02 0.51 0.14 -0.55 8.46 8.58 2x79A1 SER 295 HA 0.04 -0.03 0.63 -0.75 4.49 4.38 2x79A1 SER 295 HB2 0.08 -0.13 0.11 -0.04 3.95 3.97 2x79A1 SER 295 HB3 0.08 0.11 -0.07 -0.04 3.93 4.01 2x79A1 ILE 296 H 0.02 0.12 0.17 -0.55 8.25 8.02 2x79A1 ILE 296 HA 0.03 0.19 0.92 -0.75 4.18 4.57 2x79A1 ILE 296 HB -0.00 -0.02 0.09 -0.04 1.89 1.92 2x79A1 ILE 296 HG12 -0.01 -0.01 0.14 -0.04 1.49 1.57 2x79A1 ILE 296 HG13 -0.00 -0.04 0.13 -0.04 1.21 1.26 2x79A1 ILE 296 HG23 -0.01 -0.00 0.13 -0.04 0.93 1.00 2x79A1 ILE 296 HD13 -0.02 -0.00 0.04 -0.04 0.88 0.86 2x79A1 PRO 297 HA 0.01 0.16 0.61 -0.51 4.44 4.70 2x79A1 PRO 297 HB2 0.01 0.02 0.09 -0.04 2.28 2.36 2x79A1 PRO 297 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 2x79A1 PRO 297 HG2 0.04 0.10 0.05 -0.04 2.03 2.17 2x79A1 PRO 297 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 2x79A1 PRO 297 HD2 0.03 -0.12 0.22 -0.04 3.68 3.76 2x79A1 PRO 297 HD3 0.01 0.12 0.03 -0.04 3.65 3.77 2x79A1 ALA 299 HA 0.32 -0.05 0.17 -0.75 4.34 4.02 2x79A1 ALA 299 HB3 0.03 -0.00 0.01 -0.04 1.41 1.40 2x79A1 ILE 300 H 0.05 0.29 -0.66 -0.55 8.25 7.38 2x79A1 ILE 300 HA -0.01 0.12 0.77 -0.75 4.18 4.31 2x79A1 ILE 300 HB -0.01 0.11 -0.02 -0.04 1.89 1.93 2x79A1 ILE 300 HG12 -0.05 -0.07 0.04 -0.04 1.49 1.37 2x79A1 ILE 300 HG13 -0.02 0.04 -0.03 -0.04 1.21 1.16 2x79A1 ILE 300 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2x79A1 ILE 300 HD13 -0.03 0.05 0.06 -0.04 0.88 0.92 2x79A1 LEU 301 H -0.02 0.29 0.36 -0.55 8.37 8.45 2x79A1 LEU 301 HA 0.03 0.11 0.71 -0.75 4.35 4.44 2x79A1 LEU 301 HB2 -0.31 0.06 0.02 -0.04 1.64 1.36 2x79A1 LEU 301 HB3 -0.07 -0.01 0.09 -0.04 1.64 1.60 2x79A1 LEU 301 HG -0.04 0.27 0.20 -0.04 1.64 2.03 2x79A1 LEU 301 HD13 -0.07 -0.03 0.00 -0.04 0.93 0.79 2x79A1 LEU 301 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.82 2x79A1 PHE 302 H 0.10 0.16 -0.34 -0.55 8.34 7.70 2x79A1 PHE 302 HA -0.01 0.17 0.64 -0.75 4.62 4.66 2x79A1 PHE 302 HB2 -0.01 0.08 -0.06 -0.04 3.15 3.12 2x79A1 PHE 302 HB3 0.00 0.02 -0.03 -0.04 3.06 3.01 2x79A1 PHE 302 HD2 -0.02 0.07 -0.00 -0.04 7.28 7.29 2x79A1 PHE 302 HE2 0.09 0.06 -0.06 -0.04 7.38 7.42 2x79A1 PHE 302 HZ 0.30 0.00 -0.05 -0.04 7.32 7.53 2x79A1 GLN 303 H 0.10 0.17 -0.47 -0.55 8.47 7.73 2x79A1 GLN 303 HA 0.05 0.08 0.83 -0.75 4.36 4.57 2x79A1 GLN 303 HB2 -0.04 0.09 0.12 -0.04 2.15 2.28 2x79A1 GLN 303 HB3 -0.10 0.00 0.21 -0.04 2.02 2.09 2x79A1 GLN 303 HG2 0.02 0.21 0.00 -0.04 2.40 2.60 2x79A1 GLN 303 HG3 -0.08 -0.03 0.05 -0.04 2.39 2.30 2x79A1 GLN 303 HE21 -0.08 -0.10 0.04 -0.04 6.97 6.79 2x79A1 GLN 303 HE22 -0.09 -0.04 0.15 -0.04 7.69 7.67 2x79A1 VAL 304 H 0.08 0.15 -0.37 -0.55 8.24 7.56 2x79A1 VAL 304 HA -0.05 0.12 0.70 -0.75 4.13 4.14 2x79A1 VAL 304 HB 0.07 0.01 0.19 -0.04 2.12 2.35 2x79A1 VAL 304 HG13 -0.08 -0.01 -0.04 -0.04 0.97 0.79 2x79A1 VAL 304 HG23 -0.05 0.07 0.07 -0.04 0.95 1.00 2x79A1 PHE 305 H 0.30 0.10 -0.56 -0.55 8.34 7.63 2x79A1 PHE 305 HA 0.05 0.14 0.66 -0.75 4.62 4.72 2x79A1 PHE 305 HB2 0.07 0.09 0.11 -0.04 3.15 3.37 2x79A1 PHE 305 HB3 0.10 0.04 -0.06 -0.04 3.06 3.10 2x79A1 PHE 305 HD2 0.02 0.17 -0.01 -0.04 7.28 7.41 2x79A1 PHE 305 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.27 2x79A1 PHE 305 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.20 2x79A1 VAL 306 H 0.23 0.44 -0.04 -0.55 8.24 8.31 2x79A1 VAL 306 HA 0.17 0.06 0.29 -0.75 4.13 3.90 2x79A1 VAL 306 HB 0.04 0.02 0.08 -0.04 2.12 2.23 2x79A1 VAL 306 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.82 2x79A1 VAL 306 HG23 0.16 0.06 0.07 -0.04 0.95 1.19 2x79A1 LEU 307 H 0.03 0.09 -1.03 -0.55 8.37 6.91 2x79A1 LEU 307 HA -0.05 0.03 0.41 -0.75 4.35 3.99 2x79A1 LEU 307 HB2 -0.14 0.14 -0.04 -0.04 1.64 1.57 2x79A1 LEU 307 HB3 -0.06 0.04 -0.05 -0.04 1.64 1.52 2x79A1 LEU 307 HG -0.00 -0.01 -0.32 -0.04 1.64 1.27 2x79A1 LEU 307 HD13 -0.21 -0.00 0.10 -0.04 0.93 0.77 2x79A1 LEU 307 HD23 -0.18 -0.00 -0.03 -0.04 0.89 0.63 2x79A1 LEU 308 H 0.03 0.34 -0.20 -0.55 8.37 7.99 2x79A1 LEU 308 HA 0.23 0.05 0.60 -0.75 4.35 4.47 2x79A1 LEU 308 HB2 -0.11 0.23 0.28 -0.04 1.64 2.00 2x79A1 LEU 308 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.61 2x79A1 LEU 308 HG -0.02 -0.03 0.04 -0.04 1.64 1.58 2x79A1 LEU 308 HD13 -0.20 -0.02 -0.04 -0.04 0.93 0.64 2x79A1 LEU 308 HD23 -0.16 0.05 0.05 -0.04 0.89 0.79 2x79A1 ALA 309 H 0.14 0.86 -0.07 -0.55 8.40 8.78 2x79A1 ALA 309 HA 0.18 0.13 0.45 -0.75 4.34 4.36 2x79A1 ALA 309 HB3 0.18 0.01 -0.04 -0.04 1.41 1.51 2x79A1 THR 310 H 0.22 0.36 -0.37 -0.55 8.28 7.94 2x79A1 THR 310 HA 0.21 0.03 0.69 -0.75 4.39 4.57 2x79A1 THR 310 HB 0.23 0.14 0.15 -0.04 4.32 4.81 2x79A1 THR 310 HG23 0.32 -0.04 -0.07 -0.04 1.22 1.38 2x79A1 TRP 311 H 0.49 0.26 -0.48 -0.55 7.97 7.69 2x79A1 TRP 311 HA 0.17 -0.00 0.37 -0.75 4.62 4.41 2x79A1 TRP 311 HB2 0.38 0.06 0.17 -0.04 3.23 3.80 2x79A1 TRP 311 HB3 0.14 0.10 0.22 -0.04 3.23 3.65 2x79A1 TRP 311 HD1 -0.46 -0.05 0.06 -0.04 7.22 6.73 2x79A1 TRP 311 HE1 -0.09 -0.09 -0.04 -0.04 10.20 9.94 2x79A1 TRP 311 HE3 0.07 0.18 -0.04 -0.04 7.59 7.75 2x79A1 TRP 311 HZ2 0.00 -0.04 0.02 -0.04 7.44 7.38 2x79A1 TRP 311 HZ3 0.07 0.02 -0.06 -0.04 7.13 7.12 2x79A1 TRP 311 HH2 0.03 -0.07 0.00 -0.04 7.19 7.11 2x79A1 SER 312 H 0.18 -0.04 -0.80 -0.55 8.46 7.26 2x79A1 SER 312 HA -0.23 0.11 0.74 -0.75 4.49 4.36 2x79A1 SER 312 HB2 0.03 0.10 0.02 -0.04 3.95 4.06 2x79A1 SER 312 HB3 0.05 -0.03 0.03 -0.04 3.93 3.94 2x79A1 THR 313 H 0.12 0.25 -0.03 -0.55 8.28 8.07 2x79A1 THR 313 HA 0.05 0.09 0.58 -0.75 4.39 4.36 2x79A1 THR 313 HB 0.13 -0.12 0.34 -0.04 4.32 4.62 2x79A1 THR 313 HG23 0.06 -0.00 -0.05 -0.04 1.22 1.18 2x79A1 ASN 314 H 0.17 0.27 0.10 -0.55 8.53 8.53 2x79A1 ASN 314 HA 0.23 -0.00 0.23 -0.75 4.76 4.47 2x79A1 ASN 314 HB2 0.32 0.47 0.21 -0.04 2.88 3.84 2x79A1 ASN 314 HB3 0.37 -0.02 0.05 -0.04 2.79 3.16 2x79A1 ASN 314 HD21 0.14 -0.13 -0.14 -0.04 7.03 6.85 2x79A1 ASN 314 HD22 0.51 0.03 -0.10 -0.04 7.74 8.14 2x79A1 PRO 315 HA -0.25 -0.08 0.27 -0.51 4.44 3.87 2x79A1 PRO 315 HB2 -0.14 0.07 0.05 -0.04 2.28 2.22 2x79A1 PRO 315 HB3 -0.20 -0.01 -0.00 -0.04 2.02 1.77 2x79A1 PRO 315 HG2 -0.28 0.14 -0.09 -0.04 2.03 1.77 2x79A1 PRO 315 HG3 -0.17 -0.06 -0.02 -0.04 2.03 1.74 2x79A1 PRO 315 HD2 -0.06 0.27 -0.79 -0.04 3.68 3.06 2x79A1 PRO 315 HD3 0.04 0.10 -0.13 -0.04 3.65 3.63 2x79A1 ALA 316 H -0.05 0.34 -0.07 -0.55 8.40 8.07 2x79A1 ALA 316 HA -0.02 -0.06 0.36 -0.75 4.34 3.87 2x79A1 ALA 316 HB3 -0.01 0.05 0.14 -0.04 1.41 1.55 2x79A1 ALA 317 H 0.02 0.41 -0.26 -0.55 8.40 8.03 2x79A1 ALA 317 HA 0.02 0.10 0.38 -0.75 4.34 4.09 2x79A1 ALA 317 HB3 0.02 0.00 0.01 -0.04 1.41 1.40 2x79A1 ASN 318 H 0.01 0.36 -0.04 -0.55 8.53 8.31 2x79A1 ASN 318 HA 0.12 0.13 1.03 -0.75 4.76 5.28 2x79A1 ASN 318 HB2 0.18 0.02 -0.04 -0.04 2.88 3.00 2x79A1 ASN 318 HB3 0.27 0.11 -0.03 -0.04 2.79 3.10 2x79A1 ASN 318 HD21 0.27 -0.05 -0.11 -0.04 7.03 7.10 2x79A1 ASN 318 HD22 0.38 -0.12 -0.07 -0.04 7.74 7.89 2x79A1 LEU 319 H -0.13 0.52 0.22 -0.55 8.37 8.43 2x79A1 LEU 319 HA -0.19 0.19 0.77 -0.75 4.35 4.36 2x79A1 LEU 319 HB2 -0.77 -0.02 -0.03 -0.04 1.64 0.78 2x79A1 LEU 319 HB3 -0.31 0.03 -0.00 -0.04 1.64 1.32 2x79A1 LEU 319 HG -0.26 -0.02 -0.01 -0.04 1.64 1.31 2x79A1 LEU 319 HD13 -0.52 -0.00 -0.10 -0.04 0.93 0.26 2x79A1 LEU 319 HD23 -0.42 0.00 -0.09 -0.04 0.89 0.34 2x79A1 LEU 320 H -0.03 0.40 0.07 -0.55 8.37 8.26 2x79A1 LEU 320 HA 0.11 0.02 0.34 -0.75 4.35 4.05 2x79A1 LEU 320 HB2 0.06 0.26 0.17 -0.04 1.64 2.10 2x79A1 LEU 320 HB3 0.20 -0.03 0.00 -0.04 1.64 1.77 2x79A1 LEU 320 HG 0.02 -0.03 -0.06 -0.04 1.64 1.53 2x79A1 LEU 320 HD13 0.05 0.03 0.04 -0.04 0.93 1.01 2x79A1 LEU 320 HD23 0.29 -0.01 0.01 -0.04 0.89 1.13 2x79A1 SER 321 H 0.07 0.19 -0.28 -0.55 8.46 7.89 2x79A1 SER 321 HA 0.15 0.04 0.33 -0.75 4.49 4.25 2x79A1 SER 321 HB2 0.08 0.09 -0.00 -0.04 3.95 4.08 2x79A1 SER 321 HB3 0.08 -0.01 -0.08 -0.04 3.93 3.88 2x79A1 PRO 322 HA 0.01 0.04 0.49 -0.51 4.44 4.48 2x79A1 PRO 322 HB2 -0.01 -0.02 -0.06 -0.04 2.28 2.15 2x79A1 PRO 322 HB3 0.02 0.20 0.13 -0.04 2.02 2.33 2x79A1 PRO 322 HG2 -0.02 0.14 -0.03 -0.04 2.03 2.08 2x79A1 PRO 322 HG3 0.03 0.17 -0.00 -0.04 2.03 2.18 2x79A1 PRO 322 HD2 0.04 -0.12 -0.28 -0.04 3.68 3.28 2x79A1 PRO 322 HD3 0.06 0.12 0.02 -0.04 3.65 3.81 2x79A1 ALA 323 H 0.02 0.32 -0.77 -0.55 8.40 7.43 2x79A1 ALA 323 HA -0.08 0.03 0.35 -0.75 4.34 3.89 2x79A1 ALA 323 HB3 -0.09 0.09 0.04 -0.04 1.41 1.41 2x79A1 TYR 324 H 0.19 0.54 0.07 -0.55 8.29 8.53 2x79A1 TYR 324 HA 0.04 -0.00 0.47 -0.75 4.56 4.31 2x79A1 TYR 324 HB2 -0.00 0.12 0.12 -0.04 3.06 3.25 2x79A1 TYR 324 HB3 -0.02 -0.04 0.08 -0.04 2.98 2.95 2x79A1 TYR 324 HD2 -0.01 0.19 0.05 -0.04 7.15 7.34 2x79A1 TYR 324 HE2 -0.11 -0.02 0.02 -0.04 6.85 6.70 2x79A1 THR 325 H 0.05 0.34 -0.48 -0.55 8.28 7.65 2x79A1 THR 325 HA 0.01 0.10 0.73 -0.75 4.39 4.48 2x79A1 THR 325 HB -0.00 0.09 0.06 -0.04 4.32 4.43 2x79A1 THR 325 HG23 -0.01 -0.00 -0.08 -0.04 1.22 1.09 2x79A1 LEU 326 H -0.09 0.37 -0.28 -0.55 8.37 7.82 2x79A1 LEU 326 HA -0.18 0.10 0.63 -0.75 4.35 4.14 2x79A1 LEU 326 HB2 -0.31 0.10 0.17 -0.04 1.64 1.57 2x79A1 LEU 326 HB3 -1.21 -0.07 0.03 -0.04 1.64 0.36 2x79A1 LEU 326 HG -0.20 0.48 0.14 -0.04 1.64 2.02 2x79A1 LEU 326 HD13 -0.32 -0.02 0.01 -0.04 0.93 0.56 2x79A1 LEU 326 HD23 -0.34 -0.02 -0.08 -0.04 0.89 0.40 2x79A1 CYS 327 H -0.04 0.29 -0.14 -0.55 8.50 8.06 2x79A1 CYS 327 HA 0.07 0.20 0.47 -0.75 4.58 4.57 2x79A1 CYS 327 HB2 0.04 0.04 -0.01 -0.04 2.97 3.00 2x79A1 CYS 327 HB3 0.06 -0.01 0.02 -0.04 2.97 3.00 2x79A1 SER 328 H 0.01 0.04 -0.73 -0.55 8.46 7.23 2x79A1 SER 328 HA -0.00 0.11 0.68 -0.75 4.49 4.53 2x79A1 SER 328 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 2x79A1 SER 328 HB3 -0.01 0.01 0.19 -0.04 3.93 4.08 2x79A1 THR 329 H -0.01 0.56 -0.03 -0.55 8.28 8.24 2x79A1 THR 329 HA -0.20 0.10 0.52 -0.75 4.39 4.05 2x79A1 THR 329 HB 0.09 0.08 0.08 -0.04 4.32 4.52 2x79A1 THR 329 HG23 -0.54 -0.02 0.00 -0.04 1.22 0.62 2x79A1 PHE 330 H 0.13 0.29 -0.45 -0.55 8.34 7.76 2x79A1 PHE 330 HA 0.07 0.13 0.66 -0.75 4.62 4.72 2x79A1 PHE 330 HB2 0.08 0.09 0.17 -0.04 3.15 3.45 2x79A1 PHE 330 HB3 0.34 -0.11 0.06 -0.04 3.06 3.31 2x79A1 PHE 330 HD2 -0.01 -0.03 -0.10 -0.04 7.28 7.11 2x79A1 PHE 330 HE2 -0.00 -0.02 -0.07 -0.04 7.38 7.24 2x79A1 PHE 330 HZ 0.00 -0.02 -0.06 -0.04 7.32 7.20 2x79A1 PRO 331 HA 0.09 0.28 0.25 -0.51 4.44 4.56 2x79A1 PRO 331 HB2 0.04 -0.06 0.05 -0.04 2.28 2.27 2x79A1 PRO 331 HB3 0.03 0.09 0.09 -0.04 2.02 2.19 2x79A1 PRO 331 HG2 -0.00 0.00 0.03 -0.04 2.03 2.02 2x79A1 PRO 331 HG3 -0.02 0.26 -0.03 -0.04 2.03 2.20 2x79A1 PRO 331 HD2 0.05 -0.03 0.01 -0.04 3.68 3.67 2x79A1 PRO 331 HD3 -0.05 0.31 -0.29 -0.04 3.65 3.59 2x79A1 ARG 332 H 0.09 0.15 -0.03 -0.55 8.46 8.11 2x79A1 ARG 332 HA 0.06 0.12 0.45 -0.75 4.34 4.21 2x79A1 ARG 332 HB2 0.04 -0.01 0.15 -0.04 1.90 2.03 2x79A1 ARG 332 HB3 0.04 -0.01 0.08 -0.04 1.80 1.87 2x79A1 ARG 332 HG2 0.05 0.00 0.06 -0.04 1.67 1.74 2x79A1 ARG 332 HG3 0.08 0.03 -0.08 -0.04 1.67 1.65 2x79A1 ARG 332 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.19 2x79A1 ARG 332 HD3 0.03 0.00 0.01 -0.04 3.22 3.22 2x79A1 VAL 333 H 0.22 0.32 -0.79 -0.55 8.24 7.45 2x79A1 VAL 333 HA -0.02 0.14 0.74 -0.75 4.13 4.23 2x79A1 VAL 333 HB 0.56 0.15 -0.00 -0.04 2.12 2.79 2x79A1 VAL 333 HG13 -0.29 -0.02 -0.06 -0.04 0.97 0.55 2x79A1 VAL 333 HG23 0.30 -0.03 -0.27 -0.04 0.95 0.91 2x79A1 PHE 334 H 0.48 0.39 0.12 -0.55 8.34 8.77 2x79A1 PHE 334 HA 0.00 0.12 0.86 -0.75 4.62 4.85 2x79A1 PHE 334 HB2 0.03 0.07 -0.15 -0.04 3.15 3.05 2x79A1 PHE 334 HB3 -0.01 -0.16 -0.17 -0.04 3.06 2.68 2x79A1 PHE 334 HD2 0.02 0.11 -0.05 -0.04 7.28 7.31 2x79A1 PHE 334 HE2 -0.11 -0.01 -0.04 -0.04 7.38 7.18 2x79A1 PHE 334 HZ -0.36 -0.00 -0.05 -0.04 7.32 6.86 2x79A1 THR 335 H 0.11 -0.04 0.17 -0.55 8.28 7.97 2x79A1 THR 335 HA 0.09 0.39 0.89 -0.75 4.39 5.01 2x79A1 THR 335 HB -0.00 -0.29 0.20 -0.04 4.32 4.19 2x79A1 THR 335 HG23 0.03 0.02 0.20 -0.04 1.22 1.42 2x79A1 PHE 336 H 0.16 0.27 0.19 -0.55 8.34 8.41 2x79A1 PHE 336 HA -0.10 0.18 0.67 -0.75 4.62 4.62 2x79A1 PHE 336 HB2 -0.06 0.07 0.14 -0.04 3.15 3.26 2x79A1 PHE 336 HB3 -0.05 -0.02 0.10 -0.04 3.06 3.06 2x79A1 PHE 336 HD2 -0.20 -0.02 0.02 -0.04 7.28 7.03 2x79A1 PHE 336 HE2 -0.14 0.06 0.01 -0.04 7.38 7.27 2x79A1 PHE 336 HZ 0.00 0.14 -0.02 -0.04 7.32 7.40 2x79A1 LYS 337 H -0.03 -0.01 -0.07 -0.55 8.42 7.75 2x79A1 LYS 337 HA -0.32 0.26 0.67 -0.75 4.32 4.17 2x79A1 LYS 337 HB2 -0.17 -0.04 0.08 -0.04 1.87 1.70 2x79A1 LYS 337 HB3 -0.41 0.08 0.08 -0.04 1.79 1.49 2x79A1 LYS 337 HG2 -0.68 0.06 -0.09 -0.04 1.46 0.71 2x79A1 LYS 337 HG3 -0.21 -0.03 0.04 -0.04 1.46 1.22 2x79A1 LYS 337 HD2 -0.25 -0.00 0.02 -0.04 1.69 1.41 2x79A1 LYS 337 HD3 -0.64 0.02 0.03 -0.04 1.68 1.05 2x79A1 LYS 337 HE2 -0.91 0.03 -0.00 -0.04 2.99 2.07 2x79A1 LYS 337 HE3 -0.21 0.01 0.01 -0.04 2.99 2.75 2x79A1 THR 338 H 0.02 -0.10 -0.14 -0.55 8.28 7.52 2x79A1 THR 338 HA 0.04 0.25 0.91 -0.75 4.39 4.83 2x79A1 THR 338 HB 0.06 -0.43 0.21 -0.04 4.32 4.12 2x79A1 THR 338 HG23 -0.01 0.06 0.05 -0.04 1.22 1.28 2x79A1 GLY 339 H 0.09 0.56 -0.02 -0.55 8.43 8.51 2x79A1 GLY 339 HA2 0.11 0.10 0.62 -0.51 4.01 4.33 2x79A1 GLY 339 HA3 0.00 0.20 0.35 -0.51 4.01 4.05 2x79A1 VAL 340 H -0.07 0.24 -0.27 -0.55 8.24 7.58 2x79A1 VAL 340 HA -0.13 0.10 0.38 -0.75 4.13 3.73 2x79A1 VAL 340 HB 0.00 0.02 0.04 -0.04 2.12 2.14 2x79A1 VAL 340 HG13 -0.38 0.01 -0.13 -0.04 0.97 0.43 2x79A1 VAL 340 HG23 -0.54 0.02 0.06 -0.04 0.95 0.45 2x79A1 ILE 341 H 0.04 0.07 -0.59 -0.55 8.25 7.22 2x79A1 ILE 341 HA 0.03 0.10 0.38 -0.75 4.18 3.94 2x79A1 ILE 341 HB 0.06 0.00 0.13 -0.04 1.89 2.03 2x79A1 ILE 341 HG12 0.11 -0.03 0.01 -0.04 1.49 1.54 2x79A1 ILE 341 HG13 0.16 0.12 0.09 -0.04 1.21 1.54 2x79A1 ILE 341 HG23 0.05 -0.00 -0.05 -0.04 0.93 0.89 2x79A1 ILE 341 HD13 0.09 -0.03 0.06 -0.04 0.88 0.95 2x79A1 VAL 342 H 0.08 0.46 -0.12 -0.55 8.24 8.11 2x79A1 VAL 342 HA 0.06 0.06 0.66 -0.75 4.13 4.16 2x79A1 VAL 342 HB 0.20 0.09 0.07 -0.04 2.12 2.44 2x79A1 VAL 342 HG13 0.11 -0.01 -0.00 -0.04 0.97 1.03 2x79A1 VAL 342 HG23 0.09 0.04 0.07 -0.04 0.95 1.11 2x79A1 SER 343 H 0.02 0.33 -0.44 -0.55 8.46 7.82 2x79A1 SER 343 HA 0.01 0.05 0.43 -0.75 4.49 4.23 2x79A1 SER 343 HB2 -0.05 0.14 0.14 -0.04 3.95 4.14 2x79A1 SER 343 HB3 -0.04 -0.03 -0.04 -0.04 3.93 3.78 2x79A1 ALA 344 H 0.03 0.48 -0.03 -0.55 8.40 8.33 2x79A1 ALA 344 HA 0.30 -0.01 0.43 -0.75 4.34 4.31 2x79A1 ALA 344 HB3 0.13 0.04 0.15 -0.04 1.41 1.69 2x79A1 VAL 345 H 0.08 0.43 -0.15 -0.55 8.24 8.06 2x79A1 VAL 345 HA 0.09 -0.04 0.25 -0.75 4.13 3.68 2x79A1 VAL 345 HB 0.05 0.09 0.07 -0.04 2.12 2.29 2x79A1 VAL 345 HG13 0.04 -0.02 -0.03 -0.04 0.97 0.92 2x79A1 VAL 345 HG23 0.06 0.10 0.12 -0.04 0.95 1.19 2x79A1 VAL 346 H 0.07 0.36 -0.68 -0.55 8.24 7.44 2x79A1 VAL 346 HA 0.03 -0.02 0.37 -0.75 4.13 3.76 2x79A1 VAL 346 HB 0.04 0.17 0.24 -0.04 2.12 2.53 2x79A1 VAL 346 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.72 2x79A1 VAL 346 HG23 0.02 0.00 0.03 -0.04 0.95 0.96 2x79A1 GLY 347 H 0.12 0.60 0.08 -0.55 8.43 8.68 2x79A1 GLY 347 HA2 0.08 -0.01 0.32 -0.51 4.01 3.88 2x79A1 GLY 347 HA3 0.18 0.01 0.29 -0.51 4.01 3.98 2x79A1 LEU 348 H 0.16 0.45 -0.00 -0.55 8.37 8.43 2x79A1 LEU 348 HA 0.23 -0.09 0.40 -0.75 4.35 4.13 2x79A1 LEU 348 HB2 0.13 0.09 0.02 -0.04 1.64 1.84 2x79A1 LEU 348 HB3 0.19 -0.08 -0.00 -0.04 1.64 1.71 2x79A1 LEU 348 HG 0.17 0.18 0.01 -0.04 1.64 1.96 2x79A1 LEU 348 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.91 2x79A1 LEU 348 HD23 0.10 -0.03 0.05 -0.04 0.89 0.97 2x79A1 LEU 349 H 0.07 0.42 -0.53 -0.55 8.37 7.78 2x79A1 LEU 349 HA 0.04 -0.04 0.05 -0.75 4.35 3.65 2x79A1 LEU 349 HB2 0.02 0.17 0.15 -0.04 1.64 1.95 2x79A1 LEU 349 HB3 0.01 -0.12 0.09 -0.04 1.64 1.58 2x79A1 LEU 349 HG 0.06 0.20 0.12 -0.04 1.64 1.98 2x79A1 LEU 349 HD13 0.03 -0.04 -0.03 -0.04 0.93 0.84 2x79A1 LEU 349 HD23 0.05 -0.05 -0.04 -0.04 0.89 0.82 2x79A1 PRO 352 HA -0.16 -0.00 0.30 -0.51 4.44 4.07 2x79A1 PRO 352 HB2 -0.37 -0.12 0.10 -0.04 2.28 1.86 2x79A1 PRO 352 HB3 -1.40 0.07 0.10 -0.04 2.02 0.75 2x79A1 PRO 352 HG2 -0.25 -0.21 0.14 -0.04 2.03 1.67 2x79A1 PRO 352 HG3 -0.35 0.09 0.17 -0.04 2.03 1.91 2x79A1 PRO 352 HD2 -1.27 -0.07 0.14 -0.04 3.68 2.44 2x79A1 PRO 352 HD3 -0.49 0.30 0.54 -0.04 3.65 3.95 2x79A1 TRP 353 H -0.85 0.24 0.08 -0.55 7.97 6.90 2x79A1 TRP 353 HA -0.60 0.03 0.17 -0.75 4.62 3.46 2x79A1 TRP 353 HB2 -2.21 0.02 0.00 -0.04 3.23 1.01 2x79A1 TRP 353 HB3 -2.54 0.05 0.10 -0.04 3.23 0.79 2x79A1 TRP 353 HD1 -0.14 0.03 -0.16 -0.04 7.22 6.90 2x79A1 TRP 353 HE1 0.02 0.01 -0.04 -0.04 10.20 10.16 2x79A1 TRP 353 HE3 -0.33 -0.03 -0.12 -0.04 7.59 7.07 2x79A1 TRP 353 HZ2 0.04 -0.01 -0.04 -0.04 7.44 7.38 2x79A1 TRP 353 HZ3 -0.02 0.02 0.02 -0.04 7.13 7.11 2x79A1 TRP 353 HH2 0.03 0.09 0.01 -0.04 7.19 7.28 2x79A1 GLN 354 H -0.64 0.12 -0.23 -0.55 8.47 7.18 2x79A1 GLN 354 HA 0.07 0.11 0.70 -0.75 4.36 4.49 2x79A1 GLN 354 HB2 0.15 -0.02 0.04 -0.04 2.15 2.29 2x79A1 GLN 354 HB3 -0.07 0.03 0.03 -0.04 2.02 1.96 2x79A1 GLN 354 HG2 0.07 0.01 -0.02 -0.04 2.40 2.41 2x79A1 GLN 354 HG3 0.01 0.02 -0.13 -0.04 2.39 2.25 2x79A1 GLN 354 HE21 0.10 0.03 0.01 -0.04 6.97 7.07 2x79A1 GLN 354 HE22 0.04 0.02 0.00 -0.04 7.69 7.70 2x79A1 PHE 355 H -0.05 0.24 0.06 -0.55 8.34 8.04 2x79A1 PHE 355 HA -0.11 0.01 0.44 -0.75 4.62 4.21 2x79A1 PHE 355 HB2 -0.13 -0.02 0.17 -0.04 3.15 3.13 2x79A1 PHE 355 HB3 -0.03 0.03 0.10 -0.04 3.06 3.12 2x79A1 PHE 355 HD2 -0.10 -0.02 -0.05 -0.04 7.28 7.07 2x79A1 PHE 355 HE2 -0.12 -0.02 -0.01 -0.04 7.38 7.18 2x79A1 PHE 355 HZ -0.07 0.05 -0.06 -0.04 7.32 7.19 2x79A1 ALA 356 H 0.09 0.22 -0.41 -0.55 8.40 7.75 2x79A1 ALA 356 HA -0.10 -0.02 0.25 -0.75 4.34 3.71 2x79A1 ALA 356 HB3 0.15 0.01 -0.01 -0.04 1.41 1.52 2x79A1 GLY 357 H -0.13 0.34 0.02 -0.55 8.43 8.12 2x79A1 GLY 357 HA2 -1.23 -0.02 0.35 -0.51 4.01 2.59 2x79A1 GLY 357 HA3 -0.12 0.01 0.35 -0.51 4.01 3.73 2x79A1 VAL 358 H -0.17 0.24 -0.26 -0.55 8.24 7.51 2x79A1 VAL 358 HA -0.16 0.08 0.53 -0.75 4.13 3.84 2x79A1 VAL 358 HB -0.20 -0.02 0.18 -0.04 2.12 2.04 2x79A1 VAL 358 HG13 -0.15 -0.01 -0.03 -0.04 0.97 0.74 2x79A1 VAL 358 HG23 -0.02 -0.00 0.04 -0.04 0.95 0.93 2x79A1 LEU 359 H -0.35 0.35 0.15 -0.55 8.37 7.97 2x79A1 LEU 359 HA -0.38 0.21 0.81 -0.75 4.35 4.23 2x79A1 LEU 359 HB2 -0.62 0.10 0.16 -0.04 1.64 1.24 2x79A1 LEU 359 HB3 -0.72 -0.11 0.22 -0.04 1.64 0.99 2x79A1 LEU 359 HG -0.44 -0.02 -0.01 -0.04 1.64 1.13 2x79A1 LEU 359 HD13 -0.57 -0.00 0.01 -0.04 0.93 0.32 2x79A1 LEU 359 HD23 -0.91 0.04 -0.07 -0.04 0.89 -0.10 2x79A1 ASN 360 H -0.27 0.83 -0.27 -0.55 8.53 8.28 2x79A1 ASN 360 HA -0.13 -0.08 0.40 -0.75 4.76 4.20 2x79A1 ASN 360 HB2 -0.21 -0.05 -0.18 -0.04 2.88 2.41 2x79A1 ASN 360 HB3 -0.18 0.12 -0.17 -0.04 2.79 2.52 2x79A1 ASN 360 HD21 0.04 0.06 -0.06 -0.04 7.03 7.03 2x79A1 ASN 360 HD22 -0.04 -0.10 0.12 -0.04 7.74 7.68 2x79A1 THR 361 H -0.06 0.21 -0.52 -0.55 8.28 7.36 2x79A1 THR 361 HA -0.04 0.13 0.42 -0.75 4.39 4.14 2x79A1 THR 361 HB 0.27 -0.01 0.04 -0.04 4.32 4.58 2x79A1 THR 361 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 2x79A1 PHE 362 H 0.14 1.27 -0.21 -0.55 8.34 8.99 2x79A1 PHE 362 HA -0.09 0.17 0.86 -0.75 4.62 4.80 2x79A1 PHE 362 HB2 -0.26 0.11 0.11 -0.04 3.15 3.06 2x79A1 PHE 362 HB3 -0.10 -0.05 0.09 -0.04 3.06 2.96 2x79A1 PHE 362 HD2 -0.10 -0.18 -0.24 -0.04 7.28 6.72 2x79A1 PHE 362 HE2 -0.06 0.01 -0.04 -0.04 7.38 7.25 2x79A1 PHE 362 HZ -0.05 0.00 -0.03 -0.04 7.32 7.20 2x79A1 LEU 363 H -0.03 0.29 0.04 -0.55 8.37 8.12 2x79A1 LEU 363 HA 0.19 0.13 0.88 -0.75 4.35 4.80 2x79A1 LEU 363 HB2 0.41 -0.01 0.01 -0.04 1.64 2.01 2x79A1 LEU 363 HB3 0.08 0.08 0.05 -0.04 1.64 1.80 2x79A1 LEU 363 HG -0.04 -0.05 0.17 -0.04 1.64 1.68 2x79A1 LEU 363 HD13 -0.57 -0.00 0.03 -0.04 0.93 0.34 2x79A1 LEU 363 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 2x79A1 ASN 364 H -0.01 0.35 -0.27 -0.55 8.53 8.06 2x79A1 ASN 364 HA -0.01 0.17 0.77 -0.75 4.76 4.93 2x79A1 ASN 364 HB2 -0.11 0.12 0.03 -0.04 2.88 2.89 2x79A1 ASN 364 HB3 -0.15 0.10 0.06 -0.04 2.79 2.75 2x79A1 ASN 364 HD21 -0.09 -0.04 -0.06 -0.04 7.03 6.80 2x79A1 ASN 364 HD22 -0.13 0.02 -0.08 -0.04 7.74 7.51 2x79A1 LEU 365 H -0.05 -0.00 -0.38 -0.55 8.37 7.39 2x79A1 LEU 365 HA -0.09 0.22 0.60 -0.75 4.35 4.33 2x79A1 LEU 365 HB2 -0.23 0.04 0.19 -0.04 1.64 1.60 2x79A1 LEU 365 HB3 -0.16 -0.04 0.10 -0.04 1.64 1.51 2x79A1 LEU 365 HG -0.19 0.14 0.05 -0.04 1.64 1.60 2x79A1 LEU 365 HD13 -0.32 -0.02 0.07 -0.04 0.93 0.62 2x79A1 LEU 365 HD23 -0.12 0.00 0.12 -0.04 0.89 0.85 2x79A1 LEU 366 H 0.01 -0.04 -0.55 -0.55 8.37 7.23 2x79A1 LEU 366 HA 0.02 0.17 0.82 -0.75 4.35 4.61 2x79A1 LEU 366 HB2 0.07 -0.01 0.30 -0.04 1.64 1.96 2x79A1 LEU 366 HB3 -0.02 0.00 0.03 -0.04 1.64 1.61 2x79A1 LEU 366 HG 0.10 0.11 0.09 -0.04 1.64 1.90 2x79A1 LEU 366 HD13 0.17 -0.02 0.03 -0.04 0.93 1.07 2x79A1 LEU 366 HD23 0.03 -0.01 0.06 -0.04 0.89 0.93 2x79A1 ALA 367 H 0.01 0.58 -0.06 -0.55 8.40 8.39 2x79A1 ALA 367 HA 0.03 0.03 0.44 -0.75 4.34 4.09 2x79A1 ALA 367 HB3 0.08 0.02 0.19 -0.04 1.41 1.67 2x79A1 SER 368 H 0.01 -0.03 -1.76 -0.55 8.46 6.14 2x79A1 SER 368 HA 0.08 0.13 0.58 -0.75 4.49 4.52 2x79A1 SER 368 HB2 -0.12 -0.08 0.08 -0.04 3.95 3.79 2x79A1 SER 368 HB3 -0.07 0.18 -0.20 -0.04 3.93 3.80 2x79A1 ALA 369 H 0.04 0.57 -0.12 -0.55 8.40 8.34 2x79A1 ALA 369 HA -0.00 0.16 0.82 -0.75 4.34 4.56 2x79A1 ALA 369 HB3 0.01 0.05 0.19 -0.04 1.41 1.62 2x79A1 LEU 370 H 0.09 0.11 -0.50 -0.55 8.37 7.52 2x79A1 LEU 370 HA 0.08 0.14 0.65 -0.75 4.35 4.47 2x79A1 LEU 370 HB2 0.09 0.05 -0.05 -0.04 1.64 1.69 2x79A1 LEU 370 HB3 0.11 0.08 -0.07 -0.04 1.64 1.72 2x79A1 LEU 370 HG 0.14 -0.10 0.03 -0.04 1.64 1.67 2x79A1 LEU 370 HD13 0.16 0.01 -0.05 -0.04 0.93 1.00 2x79A1 LEU 370 HD23 0.11 0.01 -0.08 -0.04 0.89 0.90 2x79A1 GLY 371 H -0.05 0.24 -0.70 -0.55 8.43 7.37 2x79A1 GLY 371 HA2 -0.07 0.13 0.52 -0.51 4.01 4.08 2x79A1 GLY 371 HA3 -0.32 0.11 0.13 -0.51 4.01 3.42 2x79A1 PRO 372 HA -0.22 0.12 0.48 -0.51 4.44 4.31 2x79A1 PRO 372 HB2 -1.15 0.01 -0.03 -0.04 2.28 1.06 2x79A1 PRO 372 HB3 -0.38 0.01 0.10 -0.04 2.02 1.71 2x79A1 PRO 372 HG2 -0.39 0.10 0.00 -0.04 2.03 1.70 2x79A1 PRO 372 HG3 -0.24 0.13 -0.02 -0.04 2.03 1.86 2x79A1 PRO 372 HD2 -0.24 0.15 -0.02 -0.04 3.68 3.52 2x79A1 PRO 372 HD3 -0.22 0.04 -0.05 -0.04 3.65 3.38 2x79A1 LEU 373 H -0.12 0.14 -0.68 -0.55 8.37 7.16 2x79A1 LEU 373 HA 0.18 0.08 0.49 -0.75 4.35 4.34 2x79A1 LEU 373 HB2 0.38 -0.04 -0.03 -0.04 1.64 1.92 2x79A1 LEU 373 HB3 0.15 0.11 -0.07 -0.04 1.64 1.79 2x79A1 LEU 373 HG 0.16 0.08 -0.42 -0.04 1.64 1.42 2x79A1 LEU 373 HD13 0.41 -0.01 0.04 -0.04 0.93 1.33 2x79A1 LEU 373 HD23 0.23 -0.00 -0.10 -0.04 0.89 0.97 2x79A1 ALA 374 H -0.02 0.24 -0.19 -0.55 8.40 7.88 2x79A1 ALA 374 HA 0.04 0.09 0.57 -0.75 4.34 4.29 2x79A1 ALA 374 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2x79A1 GLY 375 H -0.12 0.34 -0.10 -0.55 8.43 8.01 2x79A1 GLY 375 HA2 -0.08 0.03 0.33 -0.51 4.01 3.78 2x79A1 GLY 375 HA3 -0.11 0.01 0.23 -0.51 4.01 3.64 2x79A1 ILE 376 H -0.06 0.36 -0.42 -0.55 8.25 7.58 2x79A1 ILE 376 HA -0.20 0.10 0.33 -0.75 4.18 3.65 2x79A1 ILE 376 HB -0.01 0.10 0.18 -0.04 1.89 2.12 2x79A1 ILE 376 HG12 -0.07 -0.02 -0.00 -0.04 1.49 1.36 2x79A1 ILE 376 HG13 -0.04 0.07 -0.02 -0.04 1.21 1.19 2x79A1 ILE 376 HG23 -0.44 -0.02 0.07 -0.04 0.93 0.50 2x79A1 ILE 376 HD13 0.18 -0.07 -0.03 -0.04 0.88 0.93 2x79A1 ILE 378 HA 0.30 -0.07 0.29 -0.75 4.18 3.95 2x79A1 ILE 378 HB 0.03 0.17 0.10 -0.04 1.89 2.14 2x79A1 ILE 378 HG12 0.16 -0.07 -0.10 -0.04 1.49 1.45 2x79A1 ILE 378 HG13 0.13 0.05 0.07 -0.04 1.21 1.42 2x79A1 ILE 378 HG23 0.03 -0.02 -0.21 -0.04 0.93 0.68 2x79A1 ILE 378 HD13 -0.03 0.01 0.02 -0.04 0.88 0.83 2x79A1 SER 379 H 0.06 0.59 -0.50 -0.55 8.46 8.06 2x79A1 SER 379 HA 0.18 -0.06 0.48 -0.75 4.49 4.34 2x79A1 SER 379 HB2 0.09 0.10 0.29 -0.04 3.95 4.39 2x79A1 SER 379 HB3 0.11 0.13 0.14 -0.04 3.93 4.26 2x79A1 ASP 380 H 0.11 0.38 0.06 -0.55 8.40 8.41 2x79A1 ASP 380 HA 0.28 0.03 0.57 -0.75 4.63 4.75 2x79A1 ASP 380 HB2 0.00 0.15 0.13 -0.04 2.71 2.94 2x79A1 ASP 380 HB3 0.07 0.01 0.09 -0.04 2.70 2.82 2x79A1 TYR 381 H 0.32 0.23 0.01 -0.55 8.29 8.30 2x79A1 TYR 381 HA 0.11 0.09 0.42 -0.75 4.56 4.43 2x79A1 TYR 381 HB2 0.15 0.03 0.06 -0.04 3.06 3.26 2x79A1 TYR 381 HB3 0.29 0.08 0.07 -0.04 2.98 3.39 2x79A1 TYR 381 HD2 0.20 0.06 -0.06 -0.04 7.15 7.30 2x79A1 TYR 381 HE2 0.11 0.01 -0.12 -0.04 6.85 6.81 2x79A1 PHE 382 H 0.34 0.27 -0.59 -0.55 8.34 7.81 2x79A1 PHE 382 HA -0.13 0.15 1.02 -0.75 4.62 4.91 2x79A1 PHE 382 HB2 0.16 0.40 0.08 -0.04 3.15 3.75 2x79A1 PHE 382 HB3 0.10 -0.05 -0.08 -0.04 3.06 2.99 2x79A1 PHE 382 HD2 0.16 -0.03 -0.11 -0.04 7.28 7.25 2x79A1 PHE 382 HE2 0.11 0.08 0.02 -0.04 7.38 7.55 2x79A1 PHE 382 HZ -0.03 -0.01 0.02 -0.04 7.32 7.27 2x79A1 LEU 383 H 0.24 0.38 0.11 -0.55 8.37 8.56 2x79A1 LEU 383 HA 0.14 0.10 0.65 -0.75 4.35 4.49 2x79A1 LEU 383 HB2 0.16 0.19 0.25 -0.04 1.64 2.20 2x79A1 LEU 383 HB3 0.12 -0.06 0.12 -0.04 1.64 1.78 2x79A1 LEU 383 HG 0.18 0.01 0.10 -0.04 1.64 1.89 2x79A1 LEU 383 HD13 0.10 0.01 0.05 -0.04 0.93 1.05 2x79A1 LEU 383 HD23 0.20 -0.05 -0.22 -0.04 0.89 0.78 2x79A1 VAL 384 H 0.16 0.39 0.30 -0.55 8.24 8.54 2x79A1 VAL 384 HA 0.09 0.14 0.68 -0.75 4.13 4.29 2x79A1 VAL 384 HB 0.15 0.00 0.21 -0.04 2.12 2.44 2x79A1 VAL 384 HG13 0.03 -0.00 -0.08 -0.04 0.97 0.87 2x79A1 VAL 384 HG23 -0.00 0.04 -0.04 -0.04 0.95 0.91 2x79A1 ARG 385 H 0.10 0.35 -0.02 -0.55 8.46 8.33 2x79A1 ARG 385 HA 0.12 0.21 0.90 -0.75 4.34 4.81 2x79A1 ARG 385 HB2 0.09 -0.03 0.04 -0.04 1.90 1.95 2x79A1 ARG 385 HB3 0.09 0.20 0.25 -0.04 1.80 2.31 2x79A1 ARG 385 HG2 -0.10 0.03 -0.10 -0.04 1.67 1.45 2x79A1 ARG 385 HG3 0.08 0.01 -0.07 -0.04 1.67 1.65 2x79A1 ARG 385 HD2 0.13 -0.04 -0.02 -0.04 3.22 3.24 2x79A1 ARG 385 HD3 0.06 0.09 0.08 -0.04 3.22 3.40 2x79A1 ARG 386 H 0.08 0.14 -0.61 -0.55 8.46 7.52 2x79A1 ARG 386 HA -0.04 0.38 0.28 -0.75 4.34 4.21 2x79A1 ARG 386 HB2 0.08 -0.02 -0.11 -0.04 1.90 1.81 2x79A1 ARG 386 HB3 0.01 -0.06 0.14 -0.04 1.80 1.85 2x79A1 ARG 386 HG2 0.06 0.07 0.07 -0.04 1.67 1.83 2x79A1 ARG 386 HG3 0.10 0.09 -0.15 -0.04 1.67 1.67 2x79A1 ARG 386 HD2 0.06 -0.04 -0.05 -0.04 3.22 3.15 2x79A1 ARG 386 HD3 0.04 -0.07 0.01 -0.04 3.22 3.15 2x79A1 ARG 387 H -0.32 0.27 -0.32 -0.55 8.46 7.54 2x79A1 ARG 387 HA -0.81 0.09 0.29 -0.75 4.34 3.17 2x79A1 ARG 387 HB2 -0.17 0.13 -0.27 -0.04 1.90 1.55 2x79A1 ARG 387 HB3 -0.07 -0.09 0.20 -0.04 1.80 1.80 2x79A1 ARG 387 HG2 -0.93 0.00 0.04 -0.04 1.67 0.75 2x79A1 ARG 387 HG3 -0.83 0.04 -0.01 -0.04 1.67 0.82 2x79A1 ARG 387 HD2 -0.26 -0.03 -0.05 -0.04 3.22 2.83 2x79A1 ARG 387 HD3 -0.16 -0.04 -0.02 -0.04 3.22 2.96 2x79A1 ARG 388 H 0.09 0.84 -0.35 -0.55 8.46 8.49 2x79A1 ARG 388 HA 0.18 0.06 1.00 -0.75 4.34 4.82 2x79A1 ARG 388 HB2 0.16 0.08 0.02 -0.04 1.90 2.12 2x79A1 ARG 388 HB3 0.41 0.03 0.13 -0.04 1.80 2.32 2x79A1 ARG 388 HG2 0.25 -0.11 -0.05 -0.04 1.67 1.72 2x79A1 ARG 388 HG3 0.13 -0.02 0.09 -0.04 1.67 1.84 2x79A1 ARG 388 HD2 0.01 -0.11 -0.00 -0.04 3.22 3.08 2x79A1 ARG 388 HD3 0.05 0.00 0.01 -0.04 3.22 3.24 2x79A1 ILE 389 H 0.01 0.22 0.19 -0.55 8.25 8.12 2x79A1 ILE 389 HA 0.12 0.26 0.89 -0.75 4.18 4.69 2x79A1 ILE 389 HB -0.13 -0.04 -0.07 -0.04 1.89 1.61 2x79A1 ILE 389 HG12 -0.57 0.09 -0.03 -0.04 1.49 0.93 2x79A1 ILE 389 HG13 -0.68 -0.15 -0.31 -0.04 1.21 0.03 2x79A1 ILE 389 HG23 0.21 0.04 -0.34 -0.04 0.93 0.80 2x79A1 ILE 389 HD13 -1.32 0.02 -0.15 -0.04 0.88 -0.61 2x79A1 SER 390 H 0.14 0.30 0.02 -0.55 8.46 8.37 2x79A1 SER 390 HA -0.01 0.15 0.96 -0.75 4.49 4.83 2x79A1 SER 390 HB2 0.02 0.03 -0.08 -0.04 3.95 3.89 2x79A1 SER 390 HB3 0.18 0.15 0.08 -0.04 3.93 4.30 2x79A1 LEU 391 H -0.13 0.25 0.09 -0.55 8.37 8.04 2x79A1 LEU 391 HA -0.22 0.17 0.32 -0.75 4.35 3.87 2x79A1 LEU 391 HB2 0.06 -0.11 0.08 -0.04 1.64 1.63 2x79A1 LEU 391 HB3 -0.60 0.11 -0.02 -0.04 1.64 1.10 2x79A1 LEU 391 HG -0.36 -0.05 0.05 -0.04 1.64 1.24 2x79A1 LEU 391 HD13 -0.05 0.08 0.02 -0.04 0.93 0.94 2x79A1 LEU 391 HD23 -0.34 -0.01 -0.15 -0.04 0.89 0.36 2x79A1 HIS 392 H 0.17 -0.03 -0.31 -0.55 8.41 7.69 2x79A1 HIS 392 HA 0.13 0.26 0.46 -0.75 4.63 4.73 2x79A1 HIS 392 HB2 0.19 0.08 -0.02 -0.04 3.26 3.47 2x79A1 HIS 392 HB3 0.07 -0.11 -0.06 -0.04 3.20 3.06 2x79A1 HIS 392 HD2 0.01 -0.11 -0.20 -0.04 6.97 6.63 2x79A1 HIS 392 HE1 0.04 0.02 -0.03 -0.04 7.75 7.74 2x79A1 ASP 393 H 0.07 0.04 -0.26 -0.55 8.40 7.71 2x79A1 ASP 393 HA -0.15 0.17 0.58 -0.75 4.63 4.48 2x79A1 ASP 393 HB2 -0.06 0.07 0.03 -0.04 2.71 2.71 2x79A1 ASP 393 HB3 -0.16 -0.08 0.04 -0.04 2.70 2.46 2x79A1 LEU 394 H 0.09 0.34 -0.32 -0.55 8.37 7.94 2x79A1 LEU 394 HA 0.09 0.11 0.48 -0.75 4.35 4.27 2x79A1 LEU 394 HB2 0.11 0.06 -0.01 -0.04 1.64 1.76 2x79A1 LEU 394 HB3 0.03 0.06 0.06 -0.04 1.64 1.75 2x79A1 LEU 394 HG 0.09 -0.07 -0.04 -0.04 1.64 1.57 2x79A1 LEU 394 HD13 -0.12 -0.00 -0.14 -0.04 0.93 0.62 2x79A1 LEU 394 HD23 -0.34 0.03 -0.04 -0.04 0.89 0.49 2x79A1 TYR 395 H 0.06 0.10 -0.85 -0.55 8.29 7.05 2x79A1 TYR 395 HA -0.10 0.21 0.76 -0.75 4.56 4.67 2x79A1 TYR 395 HB2 -0.15 0.06 -0.00 -0.04 3.06 2.93 2x79A1 TYR 395 HB3 -0.08 -0.05 0.15 -0.04 2.98 2.96 2x79A1 TYR 395 HD2 -0.13 -0.14 -0.39 -0.04 7.15 6.45 2x79A1 TYR 395 HE2 -0.13 -0.04 -0.17 -0.04 6.85 6.47 2x79A1 ARG 396 H -0.05 0.36 -0.28 -0.55 8.46 7.93 2x79A1 ARG 396 HA -0.04 0.13 0.80 -0.75 4.34 4.47 2x79A1 ARG 396 HB2 -0.15 -0.01 -0.09 -0.04 1.90 1.61 2x79A1 ARG 396 HB3 -0.07 -0.09 -0.05 -0.04 1.80 1.54 2x79A1 ARG 396 HG2 -0.29 0.10 -0.44 -0.04 1.67 1.00 2x79A1 ARG 396 HG3 -0.48 -0.07 -0.08 -0.04 1.67 1.01 2x79A1 ARG 396 HD2 -0.01 -0.10 0.03 -0.04 3.22 3.10 2x79A1 ARG 396 HD3 -0.01 0.21 0.13 -0.04 3.22 3.50 2x79A1 THR 397 H -0.04 0.18 0.06 -0.55 8.28 7.93 2x79A1 THR 397 HA -0.04 0.09 0.32 -0.75 4.39 4.01 2x79A1 THR 397 HB -0.02 -0.06 0.14 -0.04 4.32 4.34 2x79A1 THR 397 HG23 -0.01 0.00 -0.15 -0.04 1.22 1.02 2x79A1 LYS 398 H -0.03 0.06 -0.29 -0.55 8.42 7.60 2x79A1 LYS 398 HA -0.05 0.18 0.92 -0.75 4.32 4.62 2x79A1 LYS 398 HB2 -0.02 -0.04 0.15 -0.04 1.87 1.92 2x79A1 LYS 398 HB3 -0.02 0.02 0.06 -0.04 1.79 1.81 2x79A1 LYS 398 HG2 -0.01 0.03 -0.01 -0.04 1.46 1.44 2x79A1 LYS 398 HG3 -0.01 0.01 -0.24 -0.04 1.46 1.17 2x79A1 LYS 398 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 2x79A1 LYS 398 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 2x79A1 LYS 398 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2x79A1 LYS 398 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2x79A1 GLY 399 H -0.09 0.25 0.06 -0.55 8.43 8.11 2x79A1 GLY 399 HA2 -0.10 0.15 0.76 -0.51 4.01 4.31 2x79A1 GLY 399 HA3 -0.11 0.18 0.38 -0.51 4.01 3.94 2x79A1 ILE 400 H -0.31 0.13 0.07 -0.55 8.25 7.59 2x79A1 ILE 400 HA -0.32 0.13 0.50 -0.75 4.18 3.73 2x79A1 ILE 400 HB -0.36 0.26 0.11 -0.04 1.89 1.87 2x79A1 ILE 400 HG12 -0.48 -0.17 -0.10 -0.04 1.49 0.69 2x79A1 ILE 400 HG13 -1.28 0.09 -0.39 -0.04 1.21 -0.41 2x79A1 ILE 400 HG23 -0.15 0.01 -0.01 -0.04 0.93 0.73 2x79A1 ILE 400 HD13 -0.40 0.05 -0.48 -0.04 0.88 0.01 2x79A1 TYR 401 H -0.29 0.01 -0.73 -0.55 8.29 6.73 2x79A1 TYR 401 HA -0.77 0.26 0.75 -0.75 4.56 4.04 2x79A1 TYR 401 HB2 -0.09 -0.00 -0.11 -0.04 3.06 2.82 2x79A1 TYR 401 HB3 0.05 0.27 0.07 -0.04 2.98 3.33 2x79A1 TYR 401 HD2 -0.05 0.05 -0.23 -0.04 7.15 6.88 2x79A1 TYR 401 HE2 -0.06 0.01 -0.10 -0.04 6.85 6.66 2x79A1 THR 402 H -0.33 0.37 -0.11 -0.55 8.28 7.66 2x79A1 THR 402 HA -0.01 0.00 0.58 -0.75 4.39 4.21 2x79A1 THR 402 HB -0.17 0.05 0.08 -0.04 4.32 4.24 2x79A1 THR 402 HG23 -0.02 -0.05 -0.12 -0.04 1.22 0.99 2x79A1 TYR 403 H -0.93 0.11 -0.26 -0.55 8.29 6.66 2x79A1 TYR 403 HA -2.16 0.11 0.19 -0.75 4.56 1.95 2x79A1 TYR 403 HB2 0.01 0.09 -0.45 -0.04 3.06 2.66 2x79A1 TYR 403 HB3 -0.02 -0.12 0.10 -0.04 2.98 2.91 2x79A1 TYR 403 HD2 -0.09 0.03 -0.38 -0.04 7.15 6.67 2x79A1 TYR 403 HE2 0.09 0.14 -0.14 -0.04 6.85 6.90 2x79A1 TRP 404 H 0.67 0.18 0.15 -0.55 7.97 8.42 2x79A1 TRP 404 HA 0.33 0.10 0.58 -0.75 4.62 4.87 2x79A1 TRP 404 HB2 0.46 0.17 0.39 -0.04 3.23 4.21 2x79A1 TRP 404 HB3 0.48 0.01 0.21 -0.04 3.23 3.90 2x79A1 TRP 404 HD1 0.27 0.02 0.05 -0.04 7.22 7.52 2x79A1 TRP 404 HE1 0.27 0.02 0.03 -0.04 10.20 10.48 2x79A1 TRP 404 HE3 0.29 0.10 0.28 -0.04 7.59 8.22 2x79A1 TRP 404 HZ2 0.61 0.04 0.04 -0.04 7.44 8.09 2x79A1 TRP 404 HZ3 0.31 -0.00 0.09 -0.04 7.13 7.49 2x79A1 TRP 404 HH2 0.84 0.07 0.04 -0.04 7.19 8.10 2x79A1 ARG 405 H 0.16 0.47 0.19 -0.55 8.46 8.74 2x79A1 ARG 405 HA 0.11 0.00 0.34 -0.75 4.34 4.04 2x79A1 ARG 405 HB2 0.25 -0.08 -0.26 -0.04 1.90 1.76 2x79A1 ARG 405 HB3 0.24 0.15 0.10 -0.04 1.80 2.25 2x79A1 ARG 405 HG2 0.11 0.00 0.04 -0.04 1.67 1.78 2x79A1 ARG 405 HG3 0.10 -0.02 0.10 -0.04 1.67 1.81 2x79A1 ARG 405 HD2 0.12 -0.03 -0.00 -0.04 3.22 3.27 2x79A1 ARG 405 HD3 0.17 0.01 -0.04 -0.04 3.22 3.32 2x79A1 GLY 406 H 0.18 0.04 -1.17 -0.55 8.43 6.93 2x79A1 GLY 406 HA2 0.05 -0.00 0.35 -0.51 4.01 3.90 2x79A1 GLY 406 HA3 0.03 0.11 0.80 -0.51 4.01 4.44 2x79A1 VAL 407 H 0.05 0.44 0.05 -0.55 8.24 8.23 2x79A1 VAL 407 HA -0.23 -0.00 0.95 -0.75 4.13 4.10 2x79A1 VAL 407 HB -0.50 0.09 0.11 -0.04 2.12 1.79 2x79A1 VAL 407 HG13 -2.20 -0.02 -0.25 -0.04 0.97 -1.54 2x79A1 VAL 407 HG23 -0.38 0.02 -0.07 -0.04 0.95 0.48 2x79A1 ASN 408 H -0.20 0.03 0.17 -0.55 8.53 7.99 2x79A1 ASN 408 HA 0.07 0.08 0.90 -0.75 4.76 5.06 2x79A1 ASN 408 HB2 -0.74 0.12 -0.02 -0.04 2.88 2.20 2x79A1 ASN 408 HB3 -0.16 0.04 0.37 -0.04 2.79 3.00 2x79A1 ASN 408 HD21 -0.11 -0.05 0.01 -0.04 7.03 6.85 2x79A1 ASN 408 HD22 -0.52 0.34 0.04 -0.04 7.74 7.55 2x79A1 TRP 409 H -0.01 0.28 0.16 -0.55 7.97 7.86 2x79A1 TRP 409 HA -0.11 0.11 0.37 -0.75 4.62 4.24 2x79A1 TRP 409 HB2 -0.78 0.01 0.13 -0.04 3.23 2.55 2x79A1 TRP 409 HB3 -0.33 0.03 0.08 -0.04 3.23 2.96 2x79A1 TRP 409 HD1 -0.49 -0.03 0.15 -0.04 7.22 6.82 2x79A1 TRP 409 HE1 0.07 0.09 0.09 -0.04 10.20 10.41 2x79A1 TRP 409 HE3 -0.12 -0.05 0.03 -0.04 7.59 7.42 2x79A1 TRP 409 HZ2 -0.00 0.06 -0.01 -0.04 7.44 7.45 2x79A1 TRP 409 HZ3 -0.07 0.02 -0.01 -0.04 7.13 7.02 2x79A1 TRP 409 HH2 -0.04 0.06 -0.02 -0.04 7.19 7.16 2x79A1 VAL 410 H 0.06 0.14 -0.09 -0.55 8.24 7.80 2x79A1 VAL 410 HA -0.05 0.12 0.63 -0.75 4.13 4.07 2x79A1 VAL 410 HB -0.03 0.05 0.16 -0.04 2.12 2.26 2x79A1 VAL 410 HG13 -0.27 -0.00 0.02 -0.04 0.97 0.69 2x79A1 VAL 410 HG23 0.34 0.04 0.01 -0.04 0.95 1.30 2x79A1 ALA 411 H 0.06 0.20 -0.35 -0.55 8.40 7.76 2x79A1 ALA 411 HA 0.16 0.16 0.73 -0.75 4.34 4.64 2x79A1 ALA 411 HB3 -0.02 0.06 0.04 -0.04 1.41 1.45 2x79A1 LEU 412 H 0.09 0.22 -0.09 -0.55 8.37 8.05 2x79A1 LEU 412 HA 0.11 0.14 0.66 -0.75 4.35 4.50 2x79A1 LEU 412 HB2 0.10 0.08 0.09 -0.04 1.64 1.86 2x79A1 LEU 412 HB3 -0.00 -0.00 0.05 -0.04 1.64 1.65 2x79A1 LEU 412 HG -0.18 0.05 0.03 -0.04 1.64 1.50 2x79A1 LEU 412 HD13 -0.20 0.00 0.01 -0.04 0.93 0.70 2x79A1 LEU 412 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.68 2x79A1 ALA 413 H 0.08 0.22 -0.24 -0.55 8.40 7.91 2x79A1 ALA 413 HA 0.05 0.07 0.54 -0.75 4.34 4.24 2x79A1 ALA 413 HB3 -0.03 0.04 0.13 -0.04 1.41 1.51 2x79A1 VAL 414 H 0.09 0.41 -0.20 -0.55 8.24 7.98 2x79A1 VAL 414 HA 0.05 0.02 0.38 -0.75 4.13 3.83 2x79A1 VAL 414 HB 0.16 0.04 0.16 -0.04 2.12 2.43 2x79A1 VAL 414 HG13 0.11 -0.01 -0.26 -0.04 0.97 0.77 2x79A1 VAL 414 HG23 0.08 0.07 0.20 -0.04 0.95 1.26 2x79A1 TYR 415 H 0.25 0.35 -0.40 -0.55 8.29 7.94 2x79A1 TYR 415 HA 0.05 0.04 0.38 -0.75 4.56 4.27 2x79A1 TYR 415 HB2 0.13 0.15 0.09 -0.04 3.06 3.38 2x79A1 TYR 415 HB3 0.07 0.13 0.03 -0.04 2.98 3.17 2x79A1 TYR 415 HD2 0.10 0.04 -0.33 -0.04 7.15 6.91 2x79A1 TYR 415 HE2 0.05 0.00 -0.06 -0.04 6.85 6.80 2x79A1 ALA 416 H 0.19 0.31 -0.55 -0.55 8.40 7.80 2x79A1 ALA 416 HA 0.21 0.04 0.51 -0.75 4.34 4.35 2x79A1 ALA 416 HB3 0.08 0.04 0.13 -0.04 1.41 1.62 2x79A1 VAL 417 H 0.06 0.65 0.09 -0.55 8.24 8.49 2x79A1 VAL 417 HA 0.03 -0.01 0.49 -0.75 4.13 3.89 2x79A1 VAL 417 HB 0.02 0.13 0.05 -0.04 2.12 2.29 2x79A1 VAL 417 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 2x79A1 VAL 417 HG23 0.00 0.05 0.01 -0.04 0.95 0.97 2x79A1 ALA 418 H 0.04 0.41 -0.54 -0.55 8.40 7.76 2x79A1 ALA 418 HA -0.02 0.00 0.26 -0.75 4.34 3.82 2x79A1 ALA 418 HB3 -0.09 0.09 0.05 -0.04 1.41 1.42 2x79A1 LEU 419 H 0.05 0.35 -0.19 -0.55 8.37 8.03 2x79A1 LEU 419 HA 0.01 0.07 0.55 -0.75 4.35 4.23 2x79A1 LEU 419 HB2 0.16 0.09 0.23 -0.04 1.64 2.08 2x79A1 LEU 419 HB3 0.29 -0.04 0.01 -0.04 1.64 1.87 2x79A1 LEU 419 HG -0.01 0.14 0.11 -0.04 1.64 1.84 2x79A1 LEU 419 HD13 0.32 -0.02 0.03 -0.04 0.93 1.22 2x79A1 LEU 419 HD23 -0.00 0.03 0.10 -0.04 0.89 0.98 2x79A1 ALA 420 H 0.11 0.50 -0.05 -0.55 8.40 8.41 2x79A1 ALA 420 HA 0.22 0.03 0.37 -0.75 4.34 4.20 2x79A1 ALA 420 HB3 0.05 0.02 0.09 -0.04 1.41 1.52 2x79A1 VAL 421 H 0.06 0.34 -0.59 -0.55 8.24 7.50 2x79A1 VAL 421 HA 0.04 0.07 0.68 -0.75 4.13 4.17 2x79A1 VAL 421 HB 0.00 0.15 0.06 -0.04 2.12 2.29 2x79A1 VAL 421 HG13 -0.00 -0.02 0.05 -0.04 0.97 0.96 2x79A1 VAL 421 HG23 0.02 0.01 -0.01 -0.04 0.95 0.93 2x79A1 SER 422 H 0.03 0.46 -0.39 -0.55 8.46 8.02 2x79A1 SER 422 HA -0.08 0.12 0.68 -0.75 4.49 4.45 2x79A1 SER 422 HB2 -0.18 -0.10 -0.07 -0.04 3.95 3.56 2x79A1 SER 422 HB3 -0.12 0.14 -0.00 -0.04 3.93 3.90 2x79A1 PHE 423 H 0.18 0.26 -0.35 -0.55 8.34 7.87 2x79A1 PHE 423 HA -0.01 0.17 0.72 -0.75 4.62 4.75 2x79A1 PHE 423 HB2 -0.00 0.11 0.06 -0.04 3.15 3.27 2x79A1 PHE 423 HB3 -0.00 -0.05 0.14 -0.04 3.06 3.11 2x79A1 PHE 423 HD2 -0.00 0.08 -0.02 -0.04 7.28 7.29 2x79A1 PHE 423 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.27 2x79A1 PHE 423 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.28 2x79A1 LEU 424 H 0.05 0.18 -0.56 -0.55 8.37 7.49 2x79A1 LEU 424 HA 0.05 0.13 0.72 -0.75 4.35 4.50 2x79A1 LEU 424 HB2 0.02 0.14 0.00 -0.04 1.64 1.76 2x79A1 LEU 424 HB3 0.03 -0.06 0.15 -0.04 1.64 1.71 2x79A1 LEU 424 HG 0.06 0.02 0.05 -0.04 1.64 1.73 2x79A1 LEU 424 HD13 0.02 -0.01 0.04 -0.04 0.93 0.95 2x79A1 LEU 424 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.79 2x79A1 THR 425 H -0.02 0.15 -0.73 -0.55 8.28 7.13 2x79A1 THR 425 HA -0.01 0.09 0.46 -0.75 4.39 4.18 2x79A1 THR 425 HB -0.02 -0.09 0.11 -0.04 4.32 4.27 2x79A1 THR 425 HG23 -0.01 -0.01 -0.22 -0.04 1.22 0.95 2x79A1 PRO 426 HA -0.10 0.20 0.30 -0.51 4.44 4.34 2x79A1 PRO 426 HB2 -0.01 -0.00 -0.00 -0.04 2.28 2.22 2x79A1 PRO 426 HB3 -0.00 0.06 0.07 -0.04 2.02 2.11 2x79A1 PRO 426 HG2 0.02 0.03 0.01 -0.04 2.03 2.05 2x79A1 PRO 426 HG3 0.04 0.14 -0.02 -0.04 2.03 2.15 2x79A1 PRO 426 HD2 0.00 0.07 0.05 -0.04 3.68 3.75 2x79A1 PRO 426 HD3 0.01 0.17 -0.29 -0.04 3.65 3.50 2x79A1 ASP 427 H -0.02 0.08 -0.10 -0.55 8.40 7.81 2x79A1 ASP 427 HA -0.04 0.24 0.68 -0.75 4.63 4.75 2x79A1 ASP 427 HB2 0.00 -0.02 0.01 -0.04 2.71 2.66 2x79A1 ASP 427 HB3 0.00 -0.09 0.10 -0.04 2.70 2.68 2x79A1 LEU 428 H -0.03 0.23 -0.40 -0.55 8.37 7.62 2x79A1 LEU 428 HA -0.00 0.25 0.65 -0.75 4.35 4.49 2x79A1 LEU 428 HB2 -0.01 0.03 0.08 -0.04 1.64 1.69 2x79A1 LEU 428 HB3 0.00 -0.01 0.06 -0.04 1.64 1.66 2x79A1 LEU 428 HG -0.00 -0.21 -0.47 -0.04 1.64 0.92 2x79A1 LEU 428 HD13 0.00 0.00 -0.04 -0.04 0.93 0.85 2x79A1 LEU 428 HD23 0.01 0.06 -0.11 -0.04 0.89 0.80 2x79A1 PHE 430 HA -0.09 -0.06 0.37 -0.75 4.62 4.09 2x79A1 PHE 430 HB2 -0.07 0.32 0.16 -0.04 3.15 3.52 2x79A1 PHE 430 HB3 -0.06 -0.02 0.02 -0.04 3.06 2.95 2x79A1 PHE 430 HD2 -0.04 0.04 -0.21 -0.04 7.28 7.03 2x79A1 PHE 430 HE2 -0.02 0.03 -0.10 -0.04 7.38 7.25 2x79A1 PHE 430 HZ -0.01 0.04 -0.08 -0.04 7.32 7.23 2x79A1 VAL 431 H 0.12 0.27 -0.84 -0.55 8.24 7.24 2x79A1 VAL 431 HA -0.05 0.06 0.47 -0.75 4.13 3.86 2x79A1 VAL 431 HB 0.01 0.10 0.03 -0.04 2.12 2.22 2x79A1 VAL 431 HG13 0.02 -0.01 0.06 -0.04 0.97 1.00 2x79A1 VAL 431 HG23 0.12 0.01 -0.01 -0.04 0.95 1.04 2x79A1 THR 432 H -0.08 0.40 0.34 -0.55 8.28 8.40 2x79A1 THR 432 HA -0.08 0.08 0.84 -0.75 4.39 4.47 2x79A1 THR 432 HB -0.06 0.25 0.14 -0.04 4.32 4.60 2x79A1 THR 432 HG23 -0.05 -0.03 -0.01 -0.04 1.22 1.09 2x79A1 GLY 433 H -0.18 0.18 -0.21 -0.55 8.43 7.66 2x79A1 GLY 433 HA2 -0.14 0.31 0.75 -0.51 4.01 4.42 2x79A1 GLY 433 HA3 -0.19 0.08 0.26 -0.51 4.01 3.65 2x79A1 LEU 434 H -0.33 0.33 -0.19 -0.55 8.37 7.63 2x79A1 LEU 434 HA -0.26 0.09 0.49 -0.75 4.35 3.92 2x79A1 LEU 434 HB2 -0.69 0.01 -0.00 -0.04 1.64 0.92 2x79A1 LEU 434 HB3 -0.52 0.14 0.12 -0.04 1.64 1.34 2x79A1 LEU 434 HG -0.22 -0.05 -0.09 -0.04 1.64 1.23 2x79A1 LEU 434 HD13 -0.27 0.01 -0.07 -0.04 0.93 0.57 2x79A1 LEU 434 HD23 -0.18 0.01 -0.45 -0.04 0.89 0.22 2x79A1 ILE 435 H -0.17 0.27 -0.15 -0.55 8.25 7.65 2x79A1 ILE 435 HA -0.09 0.10 0.49 -0.75 4.18 3.92 2x79A1 ILE 435 HB -0.08 0.04 0.18 -0.04 1.89 1.99 2x79A1 ILE 435 HG12 -0.11 0.08 0.17 -0.04 1.49 1.58 2x79A1 ILE 435 HG13 -0.06 -0.00 0.11 -0.04 1.21 1.22 2x79A1 ILE 435 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 2x79A1 ILE 435 HD13 -0.07 -0.02 0.02 -0.04 0.88 0.77 2x79A1 ALA 436 H -0.10 0.19 -0.54 -0.55 8.40 7.40 2x79A1 ALA 436 HA -0.03 0.07 0.41 -0.75 4.34 4.04 2x79A1 ALA 436 HB3 -0.05 0.05 0.04 -0.04 1.41 1.42 2x79A1 ALA 437 H -0.09 0.21 -0.51 -0.55 8.40 7.47 2x79A1 ALA 437 HA -0.01 0.11 0.44 -0.75 4.34 4.13 2x79A1 ALA 437 HB3 -0.10 0.02 0.03 -0.04 1.41 1.33 2x79A1 LEU 438 H -0.04 0.24 -0.40 -0.55 8.37 7.62 2x79A1 LEU 438 HA 0.04 0.31 0.64 -0.75 4.35 4.58 2x79A1 LEU 438 HB2 -0.06 0.11 0.15 -0.04 1.64 1.81 2x79A1 LEU 438 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.59 2x79A1 LEU 438 HG 0.04 0.12 0.20 -0.04 1.64 1.95 2x79A1 LEU 438 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.79 2x79A1 LEU 438 HD23 0.06 -0.03 0.00 -0.04 0.89 0.88 2x79A1 LEU 439 H 0.00 0.22 -0.28 -0.55 8.37 7.77 2x79A1 LEU 439 HA 0.04 0.15 0.80 -0.75 4.35 4.59 2x79A1 LEU 439 HB2 0.01 0.08 0.09 -0.04 1.64 1.77 2x79A1 LEU 439 HB3 0.02 -0.06 0.05 -0.04 1.64 1.62 2x79A1 LEU 439 HG -0.01 0.29 0.09 -0.04 1.64 1.97 2x79A1 LEU 439 HD13 0.00 -0.03 0.00 -0.04 0.93 0.87 2x79A1 LEU 439 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 2x79A1 LEU 440 H 0.03 0.27 -0.27 -0.55 8.37 7.86 2x79A1 LEU 440 HA 0.04 0.14 0.72 -0.75 4.35 4.49 2x79A1 LEU 440 HB2 0.03 0.16 0.11 -0.04 1.64 1.90 2x79A1 LEU 440 HB3 0.03 -0.10 0.16 -0.04 1.64 1.69 2x79A1 LEU 440 HG 0.01 0.16 0.05 -0.04 1.64 1.82 2x79A1 LEU 440 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 2x79A1 LEU 440 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.75 2x79A1 HIS 441 H 0.13 0.14 -0.55 -0.55 8.41 7.60 2x79A1 HIS 441 HA 0.03 0.10 0.88 -0.75 4.63 4.89 2x79A1 HIS 441 HB2 0.02 0.09 0.07 -0.04 3.26 3.40 2x79A1 HIS 441 HB3 0.03 0.07 0.04 -0.04 3.20 3.29 2x79A1 HIS 441 HD2 0.05 -0.05 -0.36 -0.04 6.97 6.57 2x79A1 HIS 441 HE1 -0.06 -0.02 0.05 -0.04 7.75 7.68 2x79A1 ILE 442 H 0.07 0.12 -0.25 -0.55 8.25 7.65 2x79A1 ILE 442 HA -0.02 0.09 0.46 -0.75 4.18 3.95 2x79A1 ILE 442 HB 0.05 0.06 0.08 -0.04 1.89 2.03 2x79A1 ILE 442 HG12 0.10 -0.02 0.02 -0.04 1.49 1.55 2x79A1 ILE 442 HG13 0.09 -0.01 0.06 -0.04 1.21 1.31 2x79A1 ILE 442 HG23 0.06 -0.01 -0.05 -0.04 0.93 0.89 2x79A1 ILE 442 HD13 0.07 0.00 0.09 -0.04 0.88 1.01 2x79A1 PRO 443 HA 0.08 0.06 0.43 -0.51 4.44 4.50 2x79A1 PRO 443 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 2x79A1 PRO 443 HB3 0.06 -0.02 0.01 -0.04 2.02 2.03 2x79A1 PRO 443 HG2 0.03 0.04 0.07 -0.04 2.03 2.14 2x79A1 PRO 443 HG3 0.04 0.00 0.05 -0.04 2.03 2.09 2x79A1 PRO 443 HD2 0.04 -0.07 -0.20 -0.04 3.68 3.41 2x79A1 PRO 443 HD3 0.04 0.16 0.12 -0.04 3.65 3.93 2x79A1 ALA 444 H 0.01 0.24 -0.40 -0.55 8.40 7.69 2x79A1 ALA 444 HA 0.08 -0.02 0.21 -0.75 4.34 3.86 2x79A1 ALA 444 HB3 -0.00 0.01 0.12 -0.04 1.41 1.49 2x79A1 ARG 446 HA 0.10 -0.09 0.31 -0.75 4.34 3.91 2x79A1 ARG 446 HB2 0.11 0.06 0.12 -0.04 1.90 2.14 2x79A1 ARG 446 HB3 0.09 -0.10 0.12 -0.04 1.80 1.87 2x79A1 ARG 446 HG2 0.07 0.25 0.11 -0.04 1.67 2.05 2x79A1 ARG 446 HG3 0.07 -0.08 0.03 -0.04 1.67 1.65 2x79A1 ARG 446 HD2 0.08 -0.08 0.11 -0.04 3.22 3.30 2x79A1 ARG 446 HD3 0.08 0.00 0.13 -0.04 3.22 3.40 2x79A1 TRP 447 H 0.34 0.31 -1.60 -0.55 7.97 6.47 2x79A1 TRP 447 HA 0.07 0.11 0.76 -0.75 4.62 4.80 2x79A1 TRP 447 HB2 0.07 0.07 -0.04 -0.04 3.23 3.29 2x79A1 TRP 447 HB3 0.10 0.07 0.03 -0.04 3.23 3.38 2x79A1 TRP 447 HD1 0.06 0.02 -0.01 -0.04 7.22 7.25 2x79A1 TRP 447 HE1 0.07 -0.03 0.00 -0.04 10.20 10.20 2x79A1 TRP 447 HE3 0.31 0.14 -0.36 -0.04 7.59 7.63 2x79A1 TRP 447 HZ2 0.12 -0.02 0.00 -0.04 7.44 7.51 2x79A1 TRP 447 HZ3 0.92 -0.06 -0.00 -0.04 7.13 7.95 2x79A1 TRP 447 HH2 0.35 -0.03 0.01 -0.04 7.19 7.48 2x79A1 VAL 448 H 0.43 0.38 0.48 -0.55 8.24 8.98 2x79A1 VAL 448 HA 0.24 0.01 0.82 -0.75 4.13 4.44 2x79A1 VAL 448 HB 0.37 0.14 0.10 -0.04 2.12 2.68 2x79A1 VAL 448 HG13 0.50 0.00 -0.06 -0.04 0.97 1.38 2x79A1 VAL 448 HG23 0.84 0.05 0.10 -0.04 0.95 1.90 2x79A1 ALA 449 H 0.14 0.14 -0.13 -0.55 8.40 8.00 2x79A1 ALA 449 HA 0.05 0.24 0.40 -0.75 4.34 4.27 2x79A1 ALA 449 HB3 0.07 0.06 0.07 -0.04 1.41 1.56 2x79A1 LYS 450 H -0.10 -0.10 -1.59 -0.55 8.42 6.08 2x79A1 LYS 450 HA -0.14 0.10 0.70 -0.75 4.32 4.23 2x79A1 LYS 450 HB2 -0.48 0.08 0.17 -0.04 1.87 1.60 2x79A1 LYS 450 HB3 -0.29 -0.09 0.01 -0.04 1.79 1.38 2x79A1 LYS 450 HG2 -0.16 -0.05 -0.03 -0.04 1.46 1.18 2x79A1 LYS 450 HG3 -0.16 0.04 -0.17 -0.04 1.46 1.13 2x79A1 LYS 450 HD2 -0.89 0.19 0.16 -0.04 1.69 1.11 2x79A1 LYS 450 HD3 -0.38 -0.11 0.04 -0.04 1.68 1.19 2x79A1 LYS 450 HE2 -0.08 -0.06 0.02 -0.04 2.99 2.83 2x79A1 LYS 450 HE3 -0.05 0.19 0.12 -0.04 2.99 3.21 2x79A1 THR 451 H -0.33 0.11 0.15 -0.55 8.28 7.66 2x79A1 THR 451 HA -0.47 0.04 0.35 -0.75 4.39 3.56 2x79A1 THR 451 HB -0.63 -0.00 0.10 -0.04 4.32 3.75 2x79A1 THR 451 HG23 -0.95 -0.02 0.09 -0.04 1.22 0.31 2x79A1 PHE 452 H -0.12 0.68 -0.32 -0.55 8.34 8.03 2x79A1 PHE 452 HA -0.16 0.06 0.57 -0.75 4.62 4.34 2x79A1 PHE 452 HB2 -0.14 -0.04 -0.12 -0.04 3.15 2.81 2x79A1 PHE 452 HB3 -0.27 0.10 0.04 -0.04 3.06 2.89 2x79A1 PHE 452 HD2 -0.27 -0.03 -0.02 -0.04 7.28 6.92 2x79A1 PHE 452 HE2 -0.93 -0.07 -0.05 -0.04 7.38 6.29 2x79A1 PHE 452 HZ -0.47 -0.01 -0.25 -0.04 7.32 6.54 2x79A1 PRO 453 HA 0.03 0.09 0.57 -0.51 4.44 4.62 2x79A1 PRO 453 HB2 0.01 0.14 0.11 -0.04 2.28 2.49 2x79A1 PRO 453 HB3 0.01 -0.00 0.13 -0.04 2.02 2.12 2x79A1 PRO 453 HG2 -0.09 0.01 0.15 -0.04 2.03 2.06 2x79A1 PRO 453 HG3 -0.03 -0.03 0.10 -0.04 2.03 2.03 2x79A1 PRO 453 HD2 0.11 0.09 0.26 -0.04 3.68 4.09 2x79A1 PRO 453 HD3 -0.01 0.13 0.10 -0.04 3.65 3.83 2x79A1 LEU 454 H 0.02 0.12 0.17 -0.55 8.37 8.14 2x79A1 LEU 454 HA -0.27 0.21 0.64 -0.75 4.35 4.18 2x79A1 LEU 454 HB2 -1.03 -0.03 0.08 -0.04 1.64 0.62 2x79A1 LEU 454 HB3 -0.65 0.07 0.13 -0.04 1.64 1.15 2x79A1 LEU 454 HG -0.01 -0.03 0.06 -0.04 1.64 1.61 2x79A1 LEU 454 HD13 0.06 0.02 0.07 -0.04 0.93 1.04 2x79A1 LEU 454 HD23 0.02 -0.00 -0.17 -0.04 0.89 0.69 2x79A1 PHE 455 H 0.02 0.13 -0.19 -0.55 8.34 7.75 2x79A1 PHE 455 HA -0.05 0.15 0.53 -0.75 4.62 4.50 2x79A1 PHE 455 HB2 -0.01 -0.05 -0.13 -0.04 3.15 2.92 2x79A1 PHE 455 HB3 -0.00 -0.01 0.07 -0.04 3.06 3.08 2x79A1 PHE 455 HD2 0.02 -0.06 -0.07 -0.04 7.28 7.13 2x79A1 PHE 455 HE2 0.03 0.05 -0.02 -0.04 7.38 7.40 2x79A1 PHE 455 HZ 0.04 0.10 0.01 -0.04 7.32 7.42 2x79A1 SER 456 H 0.12 0.24 0.14 -0.55 8.46 8.40 2x79A1 SER 456 HA 0.02 0.27 0.83 -0.75 4.49 4.86 2x79A1 SER 456 HB2 -0.01 0.02 0.12 -0.04 3.95 4.05 2x79A1 SER 456 HB3 -0.07 0.10 -0.16 -0.04 3.93 3.75 2x79A1 GLU 457 H 0.01 0.24 0.13 -0.55 8.60 8.43 2x79A1 GLU 457 HA 0.01 0.24 0.89 -0.75 4.29 4.67 2x79A1 GLU 457 HB2 -0.00 0.02 0.11 -0.04 2.09 2.17 2x79A1 GLU 457 HB3 -0.01 0.03 0.19 -0.04 1.99 2.17 2x79A1 GLU 457 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 2x79A1 GLU 457 HG3 -0.00 0.02 -0.06 -0.04 2.34 2.25 2x79A1 ALA 458 H 0.01 0.06 -0.18 -0.55 8.40 7.75 2x79A1 ALA 458 HA -0.04 0.28 0.83 -0.75 4.34 4.66 2x79A1 ALA 458 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 2x79A1 GLU 459 H 0.02 0.21 -0.29 -0.55 8.60 7.99 2x79A1 GLU 459 HA 0.04 0.00 0.49 -0.75 4.29 4.07 2x79A1 GLU 459 HB2 0.01 0.22 0.20 -0.04 2.09 2.48 2x79A1 GLU 459 HB3 0.04 -0.11 0.06 -0.04 1.99 1.94 2x79A1 GLU 459 HG2 0.04 0.33 0.13 -0.04 2.34 2.80 2x79A1 GLU 459 HG3 0.03 -0.02 -0.14 -0.04 2.34 2.17 2x79A1 SER 460 H 0.01 0.14 -0.36 -0.55 8.46 7.71 2x79A1 SER 460 HA 0.04 0.14 0.51 -0.75 4.49 4.43 2x79A1 SER 460 HB2 0.02 0.04 0.14 -0.04 3.95 4.10 2x79A1 SER 460 HB3 0.01 0.02 0.07 -0.04 3.93 4.00 2x79A1 ARG 461 H 0.02 0.11 -0.89 -0.55 8.46 7.14 2x79A1 ARG 461 HA -0.02 0.20 0.81 -0.75 4.34 4.58 2x79A1 ARG 461 HB2 -0.02 0.05 0.01 -0.04 1.90 1.90 2x79A1 ARG 461 HB3 -0.14 0.02 0.11 -0.04 1.80 1.75 2x79A1 ARG 461 HG2 -0.06 -0.02 -0.23 -0.04 1.67 1.32 2x79A1 ARG 461 HG3 -0.07 0.16 -0.03 -0.04 1.67 1.69 2x79A1 ARG 461 HD2 -0.11 0.01 -0.02 -0.04 3.22 3.06 2x79A1 ARG 461 HD3 -0.14 -0.03 0.00 -0.04 3.22 3.01 2x79A1 ASN 462 H 0.05 0.53 -0.07 -0.55 8.53 8.49 2x79A1 ASN 462 HA 0.16 0.01 0.47 -0.75 4.76 4.64 2x79A1 ASN 462 HB2 0.09 0.01 0.17 -0.04 2.88 3.11 2x79A1 ASN 462 HB3 -0.13 0.10 0.05 -0.04 2.79 2.77 2x79A1 ASN 462 HD21 -0.24 0.42 0.30 -0.04 7.03 7.47 2x79A1 ASN 462 HD22 -0.25 0.00 0.14 -0.04 7.74 7.59 2x79A1 GLU 463 H 0.16 0.14 -0.26 -0.55 8.60 8.10 2x79A1 GLU 463 HA 0.28 0.14 0.45 -0.75 4.29 4.41 2x79A1 GLU 463 HB2 0.12 0.02 0.04 -0.04 2.09 2.23 2x79A1 GLU 463 HB3 0.14 0.01 0.07 -0.04 1.99 2.17 2x79A1 GLU 463 HG2 0.24 -0.02 0.03 -0.04 2.34 2.55 2x79A1 GLU 463 HG3 0.14 0.01 0.05 -0.04 2.34 2.50 2x79A1 ASP 464 H 0.02 0.36 -0.60 -0.55 8.40 7.63 2x79A1 ASP 464 HA -0.02 0.09 0.57 -0.75 4.63 4.51 2x79A1 ASP 464 HB2 -0.21 0.21 0.15 -0.04 2.71 2.81 2x79A1 ASP 464 HB3 -0.20 -0.01 0.09 -0.04 2.70 2.54 2x79A1 TYR 465 H 0.11 0.38 -0.25 -0.55 8.29 7.98 2x79A1 TYR 465 HA -0.04 0.12 0.62 -0.75 4.56 4.50 2x79A1 TYR 465 HB2 -0.05 0.14 0.12 -0.04 3.06 3.24 2x79A1 TYR 465 HB3 -0.11 0.07 -0.01 -0.04 2.98 2.89 2x79A1 TYR 465 HD2 -0.11 0.01 -0.02 -0.04 7.15 6.99 2x79A1 TYR 465 HE2 -0.06 -0.12 -0.20 -0.04 6.85 6.43 2x79A1 LEU 466 H 0.09 0.05 -0.18 -0.55 8.37 7.78 2x79A1 LEU 466 HA -0.13 0.26 0.79 -0.75 4.35 4.52 2x79A1 LEU 466 HB2 -0.17 -0.07 0.07 -0.04 1.64 1.44 2x79A1 LEU 466 HB3 -1.04 -0.03 0.15 -0.04 1.64 0.68 2x79A1 LEU 466 HG 0.15 -0.06 -0.02 -0.04 1.64 1.67 2x79A1 LEU 466 HD13 0.27 -0.03 0.08 -0.04 0.93 1.21 2x79A1 LEU 466 HD23 -0.04 0.11 -0.14 -0.04 0.89 0.78 2x79A1 ARG 467 H 0.10 0.25 0.00 -0.55 8.46 8.26 2x79A1 ARG 467 HA 0.22 0.06 0.80 -0.75 4.34 4.67 2x79A1 ARG 467 HB2 0.19 0.05 0.18 -0.04 1.90 2.28 2x79A1 ARG 467 HB3 0.08 0.02 0.11 -0.04 1.80 1.97 2x79A1 ARG 467 HG2 0.10 0.05 0.03 -0.04 1.67 1.81 2x79A1 ARG 467 HG3 0.16 -0.05 0.07 -0.04 1.67 1.81 2x79A1 ARG 467 HD2 0.07 -0.03 0.02 -0.04 3.22 3.24 2x79A1 ARG 467 HD3 0.05 0.01 -0.00 -0.04 3.22 3.24 2x79A1 PRO 468 HA 0.03 0.03 0.23 -0.51 4.44 4.22 2x79A1 PRO 468 HB2 0.04 -0.03 0.04 -0.04 2.28 2.28 2x79A1 PRO 468 HB3 0.03 0.03 0.02 -0.04 2.02 2.06 2x79A1 PRO 468 HG2 0.07 0.02 0.08 -0.04 2.03 2.16 2x79A1 PRO 468 HG3 0.06 0.00 0.12 -0.04 2.03 2.17 2x79A1 PRO 468 HD2 0.11 0.07 0.21 -0.04 3.68 4.03 2x79A1 PRO 468 HD3 0.14 0.21 0.40 -0.04 3.65 4.37 2x79A1 ILE 469 H 0.01 0.18 0.08 -0.55 8.25 7.97 2x79A1 ILE 469 HA 0.01 0.15 0.97 -0.75 4.18 4.55 2x79A1 ILE 469 HB 0.00 -0.02 0.18 -0.04 1.89 2.00 2x79A1 ILE 469 HG12 -0.01 0.00 -0.02 -0.04 1.49 1.42 2x79A1 ILE 469 HG13 -0.00 0.15 -0.18 -0.04 1.21 1.14 2x79A1 ILE 469 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.78 2x79A1 ILE 469 HD13 -0.03 0.01 0.02 -0.04 0.88 0.84 2x79A1 GLY 470 H 0.01 0.16 -0.02 -0.55 8.43 8.03 2x79A1 GLY 470 HA2 0.01 0.15 0.29 -0.51 4.01 3.95 2x79A1 GLY 470 HA3 0.01 0.03 0.17 -0.51 4.01 3.70