============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TRP 5 1.040 130.422 -7.773 61.461 -99.200 -91.000 TRP6 5 1.020 131.775 -5.877 61.062 -99.200 -91.000 HIS 7 0.900 121.999 -2.596 62.155 -99.200 -91.000 PHE 25 1.000 130.820 7.693 41.983 -99.200 -91.000 PHE 36 1.000 122.599 5.157 49.618 -99.200 -91.000 HIS 51 0.900 118.410 7.575 35.395 -99.200 -91.000 PHE 57 1.000 126.439 5.585 31.659 -99.200 -91.000 HIS 114 0.900 107.912 -15.310 39.921 -99.200 -91.000 PHE 123 1.000 121.599 -5.227 37.260 -99.200 -91.000 TYR 129 0.840 130.076 -12.254 41.811 -99.200 -91.000 PHE 147 1.000 134.809 -4.007 45.565 -99.200 -91.000 PHE 159 1.000 122.452 -6.603 40.906 -99.200 -91.000 PHE 207 1.000 155.480 -4.906 20.044 -99.200 -91.000 HIS 230 0.900 162.839 3.275 18.996 -99.200 -91.000 TYR 237 0.840 138.853 3.721 17.562 -99.200 -91.000 PHE 248 1.000 156.669 3.549 19.323 -99.200 -91.000 PHE 251 1.000 149.064 5.515 17.586 -99.200 -91.000 PHE 258 1.000 138.348 7.462 11.384 -99.200 -91.000 TYR 278 0.840 142.924 -8.325 18.914 -99.200 -91.000 TYR 283 0.840 140.184 -3.776 13.170 -99.200 -91.000 TRP 288 1.040 143.332 -7.706 12.660 -99.200 -91.000 TRP6 288 1.020 145.076 -9.124 13.400 -99.200 -91.000 HIS 297 0.900 146.120 -13.870 22.821 -99.200 -91.000 TYR 304 0.840 137.770 -15.410 25.008 -99.200 -91.000 TYR 309 0.840 143.685 -13.490 17.830 -99.200 -91.000 HIS 332 0.900 169.125 -5.304 16.288 -99.200 -91.000 HIS 349 0.900 150.508 13.978 1.707 -99.200 -91.000 PHE 364 1.000 127.060 31.106 14.782 -99.200 -91.000 HIS 367 0.900 134.084 22.210 8.566 -99.200 -91.000 PHE 392 1.000 129.550 13.879 20.131 -99.200 -91.000 HIS 393 0.900 132.965 8.287 19.622 -99.200 -91.000 TRP 395 1.040 133.162 15.632 12.275 -99.200 -91.000 TRP6 395 1.020 134.427 16.551 10.498 -99.200 -91.000 TYR 399 0.840 140.994 16.038 12.505 -99.200 -91.000 TYR 401 0.840 146.062 13.448 13.526 -99.200 -91.000 PHE 403 1.000 141.130 16.120 20.456 -99.200 -91.000 TRP 423 1.040 132.334 7.136 30.927 -99.200 -91.000 TRP6 423 1.020 132.623 6.805 28.594 -99.200 -91.000 TRP 428 1.040 137.195 17.452 39.603 -99.200 -91.000 TRP6 428 1.020 136.074 17.510 41.688 -99.200 -91.000 PHE 445 1.000 123.736 19.165 28.430 -99.200 -91.000 HIS 464 0.900 128.895 17.871 28.468 -99.200 -91.000 TRP 467 1.040 130.965 19.113 19.210 -99.200 -91.000 TRP6 467 1.020 132.003 18.614 17.139 -99.200 -91.000 TYR 472 0.840 117.925 11.858 19.152 -99.200 -91.000 TYR 483 0.840 116.542 3.650 5.436 -99.200 -91.000 PHE 491 1.000 117.042 16.912 19.443 -99.200 -91.000 PHE 496 1.000 121.375 22.758 24.675 -99.200 -91.000 TYR 499 0.840 119.324 22.028 30.815 -99.200 -91.000 PHE 503 1.000 120.975 21.582 35.867 -99.200 -91.000 PHE 508 1.000 131.276 30.626 29.694 -99.200 -91.000 TYR 538 0.840 127.170 17.386 13.417 -99.200 -91.000 HIS 549 0.900 138.021 -0.416 8.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ozgA1 PRO 6 HA 0.02 -0.10 0.19 -0.51 4.44 4.04 1ozgA1 PRO 6 HB2 -0.02 0.02 -0.16 -0.04 2.28 2.08 1ozgA1 PRO 6 HB3 -0.00 0.00 0.01 -0.04 2.02 1.99 1ozgA1 PRO 6 HG2 0.01 -0.05 0.06 -0.04 2.03 2.01 1ozgA1 PRO 6 HG3 -0.00 0.02 0.01 -0.04 2.03 2.02 1ozgA1 PRO 6 HD2 0.05 -0.01 0.06 -0.04 3.68 3.74 1ozgA1 PRO 6 HD3 0.02 0.03 0.03 -0.04 3.65 3.69 1ozgA1 VAL 7 H 0.02 0.11 0.03 -0.55 8.24 7.85 1ozgA1 VAL 7 HA 0.10 -0.02 0.14 -0.75 4.13 3.60 1ozgA1 VAL 7 HB 0.02 0.00 0.12 -0.04 2.12 2.22 1ozgA1 VAL 7 HG13 0.05 -0.02 -0.19 -0.04 0.97 0.78 1ozgA1 VAL 7 HG23 0.04 -0.01 0.00 -0.04 0.95 0.94 1ozgA1 ARG 8 H 0.11 0.46 0.20 -0.55 8.46 8.68 1ozgA1 ARG 8 HA -0.17 0.17 0.86 -0.75 4.34 4.45 1ozgA1 ARG 8 HB2 -0.91 0.03 0.01 -0.04 1.90 0.99 1ozgA1 ARG 8 HB3 -0.67 -0.03 0.06 -0.04 1.80 1.12 1ozgA1 ARG 8 HG2 -0.23 -0.03 -0.11 -0.04 1.67 1.26 1ozgA1 ARG 8 HG3 -0.12 0.28 -0.16 -0.04 1.67 1.63 1ozgA1 ARG 8 HD2 -0.23 -0.00 -0.01 -0.04 3.22 2.93 1ozgA1 ARG 8 HD3 -0.32 -0.01 0.02 -0.04 3.22 2.87 1ozgA1 GLN 9 H -0.29 0.20 0.15 -0.55 8.47 7.97 1ozgA1 GLN 9 HA -0.02 0.17 0.89 -0.75 4.36 4.64 1ozgA1 GLN 9 HB2 -0.13 -0.02 0.17 -0.04 2.15 2.14 1ozgA1 GLN 9 HB3 -0.05 0.03 -0.00 -0.04 2.02 1.95 1ozgA1 GLN 9 HG2 -0.08 -0.01 -0.04 -0.04 2.40 2.23 1ozgA1 GLN 9 HG3 -0.05 0.00 -0.01 -0.04 2.39 2.29 1ozgA1 GLN 9 HE21 0.01 -0.03 -0.13 -0.04 6.97 6.78 1ozgA1 GLN 9 HE22 -0.03 0.02 -0.23 -0.04 7.69 7.42 1ozgA1 TRP 10 H 0.28 0.89 0.34 -0.55 7.97 8.94 1ozgA1 TRP 10 HA -0.03 0.15 0.93 -0.75 4.62 4.92 1ozgA1 TRP 10 HB2 -0.01 -0.06 -0.00 -0.04 3.23 3.12 1ozgA1 TRP 10 HB3 -0.00 -0.02 0.03 -0.04 3.23 3.19 1ozgA1 TRP 10 HD1 -0.01 0.08 -0.20 -0.04 7.22 7.05 1ozgA1 TRP 10 HE1 -0.01 0.76 0.09 -0.04 10.20 11.01 1ozgA1 TRP 10 HE3 0.01 -0.07 -0.12 -0.04 7.59 7.36 1ozgA1 TRP 10 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.36 1ozgA1 TRP 10 HZ3 -0.00 0.07 -0.12 -0.04 7.13 7.03 1ozgA1 TRP 10 HH2 -0.01 0.04 -0.04 -0.04 7.19 7.14 1ozgA1 ALA 11 H 0.06 0.18 0.17 -0.55 8.40 8.27 1ozgA1 ALA 11 HA -0.13 0.07 0.45 -0.75 4.34 3.97 1ozgA1 ALA 11 HB3 -0.25 0.01 0.10 -0.04 1.41 1.23 1ozgA1 HIS 12 H 0.15 0.05 -0.14 -0.55 8.41 7.92 1ozgA1 HIS 12 HA 0.06 0.52 0.42 -0.75 4.63 4.88 1ozgA1 HIS 12 HB2 0.06 -0.25 0.02 -0.04 3.26 3.05 1ozgA1 HIS 12 HB3 0.04 0.21 0.12 -0.04 3.20 3.52 1ozgA1 HIS 12 HD2 0.07 -0.04 -0.07 -0.04 6.97 6.88 1ozgA1 HIS 12 HE1 0.03 -0.04 0.01 -0.04 7.75 7.70 1ozgA1 GLY 13 H 0.09 0.56 -0.02 -0.55 8.43 8.53 1ozgA1 GLY 13 HA2 -0.08 -0.01 0.38 -0.51 4.01 3.79 1ozgA1 GLY 13 HA3 -0.02 0.20 0.35 -0.51 4.01 4.02 1ozgA1 ALA 14 H 0.06 0.59 -0.17 -0.55 8.40 8.33 1ozgA1 ALA 14 HA -0.05 0.01 0.33 -0.75 4.34 3.88 1ozgA1 ALA 14 HB3 -0.00 0.01 -0.16 -0.04 1.41 1.22 1ozgA1 ASP 15 H 0.09 0.27 -0.33 -0.55 8.40 7.89 1ozgA1 ASP 15 HA 0.05 0.12 0.41 -0.75 4.63 4.45 1ozgA1 ASP 15 HB2 0.37 0.06 0.09 -0.04 2.71 3.19 1ozgA1 ASP 15 HB3 0.39 0.06 0.02 -0.04 2.70 3.13 1ozgA1 LEU 16 H -0.35 0.27 -0.25 -0.55 8.37 7.49 1ozgA1 LEU 16 HA -1.64 0.08 0.38 -0.75 4.35 2.42 1ozgA1 LEU 16 HB2 -1.67 0.01 -0.02 -0.04 1.64 -0.08 1ozgA1 LEU 16 HB3 -0.55 0.12 0.07 -0.04 1.64 1.24 1ozgA1 LEU 16 HG -0.43 -0.03 -0.33 -0.04 1.64 0.80 1ozgA1 LEU 16 HD13 -0.77 0.02 -0.19 -0.04 0.93 -0.05 1ozgA1 LEU 16 HD23 -0.37 -0.00 -0.17 -0.04 0.89 0.31 1ozgA1 VAL 17 H -0.24 0.56 -0.18 -0.55 8.24 7.82 1ozgA1 VAL 17 HA -0.16 -0.00 0.29 -0.75 4.13 3.50 1ozgA1 VAL 17 HB -0.10 0.13 0.11 -0.04 2.12 2.22 1ozgA1 VAL 17 HG13 -0.07 -0.01 -0.20 -0.04 0.97 0.65 1ozgA1 VAL 17 HG23 -0.11 0.06 -0.08 -0.04 0.95 0.79 1ozgA1 VAL 18 H -0.12 0.55 -0.20 -0.55 8.24 7.91 1ozgA1 VAL 18 HA -0.08 0.02 0.31 -0.75 4.13 3.63 1ozgA1 VAL 18 HB -0.03 0.07 0.02 -0.04 2.12 2.14 1ozgA1 VAL 18 HG13 -0.03 0.03 -0.22 -0.04 0.97 0.72 1ozgA1 VAL 18 HG23 -0.06 0.03 -0.13 -0.04 0.95 0.75 1ozgA1 SER 19 H -0.17 0.43 -0.34 -0.55 8.46 7.83 1ozgA1 SER 19 HA -0.01 0.06 0.44 -0.75 4.49 4.22 1ozgA1 SER 19 HB2 -0.29 0.05 0.13 -0.04 3.95 3.80 1ozgA1 SER 19 HB3 0.07 -0.05 0.01 -0.04 3.93 3.92 1ozgA1 GLN 20 H -0.19 0.57 -0.18 -0.55 8.47 8.13 1ozgA1 GLN 20 HA -0.12 0.01 0.42 -0.75 4.36 3.90 1ozgA1 GLN 20 HB2 -0.17 -0.03 0.11 -0.04 2.15 2.02 1ozgA1 GLN 20 HB3 -0.13 0.12 0.11 -0.04 2.02 2.08 1ozgA1 GLN 20 HG2 -0.09 -0.03 0.03 -0.04 2.40 2.27 1ozgA1 GLN 20 HG3 -0.18 0.03 -0.16 -0.04 2.39 2.04 1ozgA1 GLN 20 HE21 -0.09 0.72 0.11 -0.04 6.97 7.67 1ozgA1 GLN 20 HE22 -0.17 -0.04 0.00 -0.04 7.69 7.44 1ozgA1 LEU 21 H -0.12 0.54 -0.16 -0.55 8.37 8.09 1ozgA1 LEU 21 HA -0.25 0.01 0.33 -0.75 4.35 3.69 1ozgA1 LEU 21 HB2 -0.07 0.14 0.08 -0.04 1.64 1.75 1ozgA1 LEU 21 HB3 -0.04 -0.01 -0.06 -0.04 1.64 1.49 1ozgA1 LEU 21 HG -0.05 0.18 -0.06 -0.04 1.64 1.67 1ozgA1 LEU 21 HD13 -0.04 -0.02 -0.16 -0.04 0.93 0.67 1ozgA1 LEU 21 HD23 0.14 -0.02 -0.10 -0.04 0.89 0.88 1ozgA1 GLU 22 H -0.08 0.50 -0.26 -0.55 8.60 8.21 1ozgA1 GLU 22 HA -0.06 0.10 0.43 -0.75 4.29 4.01 1ozgA1 GLU 22 HB2 -0.03 0.09 0.17 -0.04 2.09 2.28 1ozgA1 GLU 22 HB3 -0.03 -0.03 0.05 -0.04 1.99 1.94 1ozgA1 GLU 22 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.28 1ozgA1 GLU 22 HG3 -0.04 0.34 0.08 -0.04 2.34 2.69 1ozgA1 ALA 23 H -0.10 0.45 -0.23 -0.55 8.40 7.98 1ozgA1 ALA 23 HA -0.06 0.01 0.41 -0.75 4.34 3.95 1ozgA1 ALA 23 HB3 -0.08 -0.02 0.10 -0.04 1.41 1.37 1ozgA1 GLN 24 H -0.23 0.36 -0.37 -0.55 8.47 7.68 1ozgA1 GLN 24 HA -0.24 0.01 0.54 -0.75 4.36 3.92 1ozgA1 GLN 24 HB2 -0.57 0.11 0.13 -0.04 2.15 1.79 1ozgA1 GLN 24 HB3 -0.74 -0.03 0.07 -0.04 2.02 1.28 1ozgA1 GLN 24 HG2 -0.53 0.17 -0.03 -0.04 2.40 1.98 1ozgA1 GLN 24 HG3 -1.79 -0.09 -0.07 -0.04 2.39 0.40 1ozgA1 GLN 24 HE21 -0.14 -0.05 0.03 -0.04 6.97 6.77 1ozgA1 GLN 24 HE22 -0.27 -0.05 -0.02 -0.04 7.69 7.31 1ozgA1 GLY 25 H -0.11 0.39 -0.44 -0.55 8.43 7.72 1ozgA1 GLY 25 HA2 -0.05 0.03 0.25 -0.51 4.01 3.74 1ozgA1 GLY 25 HA3 -0.04 0.09 0.58 -0.51 4.01 4.13 1ozgA1 VAL 26 H -0.08 0.30 -0.09 -0.55 8.24 7.82 1ozgA1 VAL 26 HA 0.03 0.06 0.39 -0.75 4.13 3.85 1ozgA1 VAL 26 HB -0.03 -0.05 -0.08 -0.04 2.12 1.92 1ozgA1 VAL 26 HG13 0.01 -0.04 -0.18 -0.04 0.97 0.72 1ozgA1 VAL 26 HG23 0.10 0.02 -0.04 -0.04 0.95 0.98 1ozgA1 ARG 27 H -0.00 0.13 0.24 -0.55 8.46 8.27 1ozgA1 ARG 27 HA -0.03 0.17 0.77 -0.75 4.34 4.50 1ozgA1 ARG 27 HB2 -0.02 -0.01 0.09 -0.04 1.90 1.93 1ozgA1 ARG 27 HB3 -0.03 -0.00 0.11 -0.04 1.80 1.83 1ozgA1 ARG 27 HG2 -0.02 0.00 -0.07 -0.04 1.67 1.54 1ozgA1 ARG 27 HG3 -0.01 0.12 0.08 -0.04 1.67 1.82 1ozgA1 ARG 27 HD2 -0.02 -0.00 0.04 -0.04 3.22 3.20 1ozgA1 ARG 27 HD3 -0.02 0.03 0.05 -0.04 3.22 3.24 1ozgA1 GLN 28 H -0.06 0.17 0.15 -0.55 8.47 8.18 1ozgA1 GLN 28 HA -0.13 0.14 0.60 -0.75 4.36 4.22 1ozgA1 GLN 28 HB2 -0.27 0.06 0.07 -0.04 2.15 1.97 1ozgA1 GLN 28 HB3 -0.11 0.11 -0.17 -0.04 2.02 1.81 1ozgA1 GLN 28 HG2 -0.54 -0.07 -0.30 -0.04 2.40 1.45 1ozgA1 GLN 28 HG3 -0.33 0.01 -0.15 -0.04 2.39 1.87 1ozgA1 GLN 28 HE21 0.08 0.09 -0.01 -0.04 6.97 7.09 1ozgA1 GLN 28 HE22 0.09 -0.08 0.01 -0.04 7.69 7.67 1ozgA1 VAL 29 H -0.26 0.67 0.29 -0.55 8.24 8.39 1ozgA1 VAL 29 HA -0.20 0.25 0.93 -0.75 4.13 4.35 1ozgA1 VAL 29 HB -0.18 -0.03 -0.05 -0.04 2.12 1.82 1ozgA1 VAL 29 HG13 -0.14 -0.02 -0.34 -0.04 0.97 0.42 1ozgA1 VAL 29 HG23 -0.10 -0.01 -0.34 -0.04 0.95 0.47 1ozgA1 PHE 30 H 0.08 0.63 0.38 -0.55 8.34 8.87 1ozgA1 PHE 30 HA 0.08 0.43 1.03 -0.75 4.62 5.41 1ozgA1 PHE 30 HB2 0.07 -0.06 0.16 -0.04 3.15 3.28 1ozgA1 PHE 30 HB3 0.09 -0.08 0.11 -0.04 3.06 3.14 1ozgA1 PHE 30 HD2 0.08 0.07 -0.02 -0.04 7.28 7.37 1ozgA1 PHE 30 HE2 0.10 0.02 -0.12 -0.04 7.38 7.35 1ozgA1 PHE 30 HZ 0.09 0.10 -0.12 -0.04 7.32 7.36 1ozgA1 GLY 31 H 0.24 0.52 0.36 -0.55 8.43 9.00 1ozgA1 GLY 31 HA2 0.19 -0.11 0.35 -0.51 4.01 3.93 1ozgA1 GLY 31 HA3 0.26 0.35 0.65 -0.51 4.01 4.76 1ozgA1 ILE 32 H 0.22 0.37 0.28 -0.55 8.25 8.57 1ozgA1 ILE 32 HA -0.00 0.25 0.86 -0.75 4.18 4.54 1ozgA1 ILE 32 HB 0.02 -0.15 0.10 -0.04 1.89 1.81 1ozgA1 ILE 32 HG12 0.03 0.34 -0.06 -0.04 1.49 1.76 1ozgA1 ILE 32 HG13 0.07 -0.19 -0.57 -0.04 1.21 0.48 1ozgA1 ILE 32 HG23 -0.05 0.05 -0.06 -0.04 0.93 0.83 1ozgA1 ILE 32 HD13 -0.02 -0.07 -0.36 -0.04 0.88 0.39 1ozgA1 PRO 33 HA -0.52 0.03 0.48 -0.51 4.44 3.92 1ozgA1 PRO 33 HB2 -0.53 -0.02 -0.05 -0.04 2.28 1.64 1ozgA1 PRO 33 HB3 -2.03 0.07 -0.01 -0.04 2.02 0.00 1ozgA1 PRO 33 HG2 -0.29 0.00 0.01 -0.04 2.03 1.71 1ozgA1 PRO 33 HG3 -0.41 0.12 0.00 -0.04 2.03 1.70 1ozgA1 PRO 33 HD2 -0.20 0.14 0.22 -0.04 3.68 3.80 1ozgA1 PRO 33 HD3 -0.52 0.22 0.01 -0.04 3.65 3.32 1ozgA1 GLY 34 H -0.11 0.24 0.14 -0.55 8.43 8.16 1ozgA1 GLY 34 HA2 -0.07 0.24 0.54 -0.51 4.01 4.21 1ozgA1 GLY 34 HA3 -0.03 -0.03 0.32 -0.51 4.01 3.76 1ozgA1 ALA 35 H -0.02 0.24 0.15 -0.55 8.40 8.22 1ozgA1 ALA 35 HA -0.01 0.15 0.38 -0.75 4.34 4.10 1ozgA1 ALA 35 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 1ozgA1 LYS 36 H 0.01 0.04 -0.10 -0.55 8.42 7.82 1ozgA1 LYS 36 HA 0.02 0.13 0.44 -0.75 4.32 4.15 1ozgA1 LYS 36 HB2 0.03 -0.18 0.09 -0.04 1.87 1.77 1ozgA1 LYS 36 HB3 0.03 0.02 -0.01 -0.04 1.79 1.79 1ozgA1 LYS 36 HG2 0.02 -0.09 -0.25 -0.04 1.46 1.11 1ozgA1 LYS 36 HG3 0.02 0.08 -0.02 -0.04 1.46 1.49 1ozgA1 LYS 36 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 1ozgA1 LYS 36 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1ozgA1 LYS 36 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1ozgA1 LYS 36 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1ozgA1 ILE 37 H 0.05 0.13 -0.23 -0.55 8.25 7.65 1ozgA1 ILE 37 HA 0.06 0.27 0.98 -0.75 4.18 4.73 1ozgA1 ILE 37 HB 0.09 -0.13 0.01 -0.04 1.89 1.82 1ozgA1 ILE 37 HG12 0.12 0.19 -0.11 -0.04 1.49 1.65 1ozgA1 ILE 37 HG13 0.14 -0.12 0.09 -0.04 1.21 1.28 1ozgA1 ILE 37 HG23 0.23 -0.01 -0.32 -0.04 0.93 0.79 1ozgA1 ILE 37 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 1ozgA1 ASP 38 H 0.04 0.40 -0.07 -0.55 8.40 8.22 1ozgA1 ASP 38 HA 0.16 0.02 0.32 -0.75 4.63 4.38 1ozgA1 ASP 38 HB2 -0.01 0.04 0.04 -0.04 2.71 2.74 1ozgA1 ASP 38 HB3 -0.04 0.00 -0.01 -0.04 2.70 2.61 1ozgA1 LYS 39 H 0.03 0.14 -0.40 -0.55 8.42 7.64 1ozgA1 LYS 39 HA -0.02 0.12 0.39 -0.75 4.32 4.06 1ozgA1 LYS 39 HB2 -0.05 0.02 0.01 -0.04 1.87 1.81 1ozgA1 LYS 39 HB3 -0.02 -0.01 -0.11 -0.04 1.79 1.61 1ozgA1 LYS 39 HG2 -0.17 0.12 -0.04 -0.04 1.46 1.32 1ozgA1 LYS 39 HG3 -0.11 -0.06 -0.08 -0.04 1.46 1.16 1ozgA1 LYS 39 HD2 -0.14 -0.03 0.04 -0.04 1.69 1.52 1ozgA1 LYS 39 HD3 -0.31 0.04 0.01 -0.04 1.68 1.39 1ozgA1 LYS 39 HE2 -0.47 0.05 -0.02 -0.04 2.99 2.51 1ozgA1 LYS 39 HE3 -0.91 0.01 -0.02 -0.04 2.99 2.03 1ozgA1 VAL 40 H 0.06 0.33 -0.24 -0.55 8.24 7.85 1ozgA1 VAL 40 HA -0.03 0.08 0.44 -0.75 4.13 3.86 1ozgA1 VAL 40 HB -0.05 0.10 0.02 -0.04 2.12 2.14 1ozgA1 VAL 40 HG13 -0.15 0.03 -0.17 -0.04 0.97 0.64 1ozgA1 VAL 40 HG23 -0.03 -0.03 -0.03 -0.04 0.95 0.82 1ozgA1 PHE 41 H 0.29 0.16 -0.22 -0.55 8.34 8.02 1ozgA1 PHE 41 HA -0.01 0.12 0.32 -0.75 4.62 4.30 1ozgA1 PHE 41 HB2 -0.01 0.01 0.08 -0.04 3.15 3.19 1ozgA1 PHE 41 HB3 -0.00 0.06 -0.10 -0.04 3.06 2.98 1ozgA1 PHE 41 HD2 -0.00 0.07 -0.15 -0.04 7.28 7.16 1ozgA1 PHE 41 HE2 0.01 0.01 -0.35 -0.04 7.38 7.01 1ozgA1 PHE 41 HZ 0.02 0.11 -0.46 -0.04 7.32 6.94 1ozgA1 ASP 42 H 0.12 0.42 -0.23 -0.55 8.40 8.17 1ozgA1 ASP 42 HA 0.06 0.07 0.36 -0.75 4.63 4.36 1ozgA1 ASP 42 HB2 0.03 0.00 0.08 -0.04 2.71 2.77 1ozgA1 ASP 42 HB3 -0.00 0.04 0.13 -0.04 2.70 2.83 1ozgA1 SER 43 H 0.01 0.51 -0.20 -0.55 8.46 8.24 1ozgA1 SER 43 HA 0.03 0.01 0.33 -0.75 4.49 4.11 1ozgA1 SER 43 HB2 -0.01 0.10 -0.03 -0.04 3.95 3.97 1ozgA1 SER 43 HB3 0.02 -0.03 -0.11 -0.04 3.93 3.78 1ozgA1 LEU 44 H -0.01 0.30 -0.64 -0.55 8.37 7.48 1ozgA1 LEU 44 HA -0.02 -0.01 0.30 -0.75 4.35 3.86 1ozgA1 LEU 44 HB2 -0.03 0.17 0.08 -0.04 1.64 1.81 1ozgA1 LEU 44 HB3 -0.04 0.05 -0.10 -0.04 1.64 1.51 1ozgA1 LEU 44 HG -0.12 0.11 -0.07 -0.04 1.64 1.52 1ozgA1 LEU 44 HD13 -0.29 -0.05 -0.20 -0.04 0.93 0.35 1ozgA1 LEU 44 HD23 -0.08 -0.01 -0.15 -0.04 0.89 0.61 1ozgA1 LEU 45 H 0.03 0.40 -0.42 -0.55 8.37 7.83 1ozgA1 LEU 45 HA 0.02 0.07 0.44 -0.75 4.35 4.13 1ozgA1 LEU 45 HB2 0.03 0.11 0.13 -0.04 1.64 1.86 1ozgA1 LEU 45 HB3 0.03 -0.06 0.04 -0.04 1.64 1.61 1ozgA1 LEU 45 HG 0.05 0.10 0.09 -0.04 1.64 1.84 1ozgA1 LEU 45 HD13 0.03 -0.04 0.03 -0.04 0.93 0.91 1ozgA1 LEU 45 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 1ozgA1 ASP 46 H 0.03 0.26 -0.30 -0.55 8.40 7.84 1ozgA1 ASP 46 HA 0.02 0.12 0.57 -0.75 4.63 4.59 1ozgA1 ASP 46 HB2 0.05 0.05 0.10 -0.04 2.71 2.87 1ozgA1 ASP 46 HB3 0.04 -0.06 0.18 -0.04 2.70 2.82 1ozgA1 SER 47 H 0.01 0.45 -0.68 -0.55 8.46 7.69 1ozgA1 SER 47 HA 0.01 0.16 0.92 -0.75 4.49 4.82 1ozgA1 SER 47 HB2 -0.00 -0.15 0.13 -0.04 3.95 3.89 1ozgA1 SER 47 HB3 0.01 -0.00 -0.17 -0.04 3.93 3.72 1ozgA1 SER 48 H -0.01 0.09 0.14 -0.55 8.46 8.13 1ozgA1 SER 48 HA -0.00 0.15 0.60 -0.75 4.49 4.48 1ozgA1 SER 48 HB2 -0.01 0.04 0.09 -0.04 3.95 4.03 1ozgA1 SER 48 HB3 -0.00 -0.04 0.07 -0.04 3.93 3.91 1ozgA1 ILE 49 H -0.02 -0.10 -0.16 -0.55 8.25 7.42 1ozgA1 ILE 49 HA -0.04 0.23 0.37 -0.75 4.18 3.99 1ozgA1 ILE 49 HB -0.05 -0.07 -0.08 -0.04 1.89 1.65 1ozgA1 ILE 49 HG12 -0.04 0.44 -0.18 -0.04 1.49 1.68 1ozgA1 ILE 49 HG13 -0.03 -0.18 -0.03 -0.04 1.21 0.93 1ozgA1 ILE 49 HG23 -0.07 -0.02 -0.55 -0.04 0.93 0.25 1ozgA1 ILE 49 HD13 -0.05 -0.04 -0.20 -0.04 0.88 0.55 1ozgA1 ARG 50 H -0.05 0.60 0.30 -0.55 8.46 8.76 1ozgA1 ARG 50 HA -0.02 0.11 0.65 -0.75 4.34 4.33 1ozgA1 ARG 50 HB2 -0.02 0.09 0.14 -0.04 1.90 2.08 1ozgA1 ARG 50 HB3 -0.05 -0.04 0.19 -0.04 1.80 1.85 1ozgA1 ARG 50 HG2 -0.00 0.03 -0.27 -0.04 1.67 1.38 1ozgA1 ARG 50 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 1ozgA1 ARG 50 HD2 0.02 0.03 0.01 -0.04 3.22 3.24 1ozgA1 ARG 50 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.12 1ozgA1 ILE 51 H 0.00 0.19 0.14 -0.55 8.25 8.03 1ozgA1 ILE 51 HA -0.05 0.07 0.66 -0.75 4.18 4.10 1ozgA1 ILE 51 HB 0.06 0.01 0.13 -0.04 1.89 2.04 1ozgA1 ILE 51 HG12 -0.03 -0.06 -0.12 -0.04 1.49 1.24 1ozgA1 ILE 51 HG13 0.00 0.16 -0.11 -0.04 1.21 1.22 1ozgA1 ILE 51 HG23 0.20 -0.03 -0.22 -0.04 0.93 0.84 1ozgA1 ILE 51 HD13 0.11 -0.02 -0.09 -0.04 0.88 0.84 1ozgA1 ILE 52 H -0.06 0.83 0.31 -0.55 8.25 8.78 1ozgA1 ILE 52 HA 0.07 0.27 1.01 -0.75 4.18 4.78 1ozgA1 ILE 52 HB -0.09 -0.10 0.10 -0.04 1.89 1.76 1ozgA1 ILE 52 HG12 -0.22 0.03 -0.24 -0.04 1.49 1.01 1ozgA1 ILE 52 HG13 -0.14 -0.02 -0.14 -0.04 1.21 0.87 1ozgA1 ILE 52 HG23 0.26 -0.00 -0.14 -0.04 0.93 1.00 1ozgA1 ILE 52 HD13 0.05 0.07 -0.24 -0.04 0.88 0.72 1ozgA1 PRO 53 HA 0.16 0.24 0.68 -0.51 4.44 5.01 1ozgA1 PRO 53 HB2 0.07 -0.00 0.06 -0.04 2.28 2.37 1ozgA1 PRO 53 HB3 0.06 -0.03 0.11 -0.04 2.02 2.12 1ozgA1 PRO 53 HG2 0.07 0.03 0.05 -0.04 2.03 2.14 1ozgA1 PRO 53 HG3 0.10 -0.02 -0.05 -0.04 2.03 2.03 1ozgA1 PRO 53 HD2 0.09 0.10 0.19 -0.04 3.68 4.03 1ozgA1 PRO 53 HD3 0.09 0.45 -0.00 -0.04 3.65 4.14 1ozgA1 VAL 54 H 0.14 0.39 0.28 -0.55 8.24 8.49 1ozgA1 VAL 54 HA 0.12 0.24 0.85 -0.75 4.13 4.60 1ozgA1 VAL 54 HB 0.11 -0.18 0.07 -0.04 2.12 2.08 1ozgA1 VAL 54 HG13 0.21 0.05 -0.12 -0.04 0.97 1.06 1ozgA1 VAL 54 HG23 0.12 -0.02 -0.29 -0.04 0.95 0.71 1ozgA1 ARG 55 H 0.09 0.08 0.08 -0.55 8.46 8.15 1ozgA1 ARG 55 HA 0.06 0.27 0.82 -0.75 4.34 4.74 1ozgA1 ARG 55 HB2 0.09 -0.11 -0.15 -0.04 1.90 1.69 1ozgA1 ARG 55 HB3 0.08 0.00 0.05 -0.04 1.80 1.89 1ozgA1 ARG 55 HG2 0.08 -0.06 -0.12 -0.04 1.67 1.53 1ozgA1 ARG 55 HG3 0.10 0.13 0.00 -0.04 1.67 1.86 1ozgA1 ARG 55 HD2 0.06 0.13 -0.28 -0.04 3.22 3.08 1ozgA1 ARG 55 HD3 0.06 0.07 -0.15 -0.04 3.22 3.16 1ozgA1 HIS 56 H 0.12 0.14 -0.04 -0.55 8.41 8.09 1ozgA1 HIS 56 HA 0.02 0.16 0.56 -0.75 4.63 4.61 1ozgA1 HIS 56 HB2 0.01 0.14 -0.14 -0.04 3.26 3.23 1ozgA1 HIS 56 HB3 0.01 -0.08 0.07 -0.04 3.20 3.15 1ozgA1 HIS 56 HD2 0.00 0.07 0.06 -0.04 6.97 7.06 1ozgA1 HIS 56 HE1 -0.03 0.12 0.11 -0.04 7.75 7.91 1ozgA1 GLU 57 H -0.26 0.24 0.06 -0.55 8.60 8.10 1ozgA1 GLU 57 HA 0.05 0.05 0.28 -0.75 4.29 3.92 1ozgA1 GLU 57 HB2 -0.07 -0.01 -0.02 -0.04 2.09 1.95 1ozgA1 GLU 57 HB3 0.03 0.05 -0.13 -0.04 1.99 1.90 1ozgA1 GLU 57 HG2 0.02 0.16 0.09 -0.04 2.34 2.57 1ozgA1 GLU 57 HG3 0.03 -0.04 0.03 -0.04 2.34 2.32 1ozgA1 ALA 58 H 0.47 0.12 -0.19 -0.55 8.40 8.25 1ozgA1 ALA 58 HA -0.17 0.07 0.48 -0.75 4.34 3.96 1ozgA1 ALA 58 HB3 -0.07 0.04 0.08 -0.04 1.41 1.42 1ozgA1 ASN 59 H 0.08 0.28 -0.30 -0.55 8.53 8.05 1ozgA1 ASN 59 HA 0.11 0.06 0.46 -0.75 4.76 4.64 1ozgA1 ASN 59 HB2 0.08 0.08 0.10 -0.04 2.88 3.10 1ozgA1 ASN 59 HB3 0.08 0.01 0.10 -0.04 2.79 2.94 1ozgA1 ASN 59 HD21 -0.01 0.04 0.11 -0.04 7.03 7.13 1ozgA1 ASN 59 HD22 0.08 -0.08 0.07 -0.04 7.74 7.77 1ozgA1 ALA 60 H 0.02 0.40 -0.29 -0.55 8.40 7.98 1ozgA1 ALA 60 HA 0.04 0.09 0.43 -0.75 4.34 4.14 1ozgA1 ALA 60 HB3 0.13 0.03 -0.05 -0.04 1.41 1.48 1ozgA1 ALA 61 H -0.10 0.35 -0.15 -0.55 8.40 7.95 1ozgA1 ALA 61 HA 0.01 0.08 0.30 -0.75 4.34 3.98 1ozgA1 ALA 61 HB3 -0.16 0.04 -0.01 -0.04 1.41 1.24 1ozgA1 PHE 62 H -0.23 0.27 -0.21 -0.55 8.34 7.61 1ozgA1 PHE 62 HA 0.15 0.08 0.35 -0.75 4.62 4.44 1ozgA1 PHE 62 HB2 -0.07 0.01 0.08 -0.04 3.15 3.13 1ozgA1 PHE 62 HB3 -0.15 0.01 -0.10 -0.04 3.06 2.78 1ozgA1 PHE 62 HD2 -0.06 0.01 -0.10 -0.04 7.28 7.08 1ozgA1 PHE 62 HE2 -0.10 0.00 -0.16 -0.04 7.38 7.08 1ozgA1 PHE 62 HZ -0.12 -0.03 -0.22 -0.04 7.32 6.92 1ozgA1 MET 63 H -0.02 0.49 -0.25 -0.55 8.47 8.14 1ozgA1 MET 63 HA -0.01 0.12 0.37 -0.75 4.52 4.24 1ozgA1 MET 63 HB2 -0.80 0.06 0.14 -0.04 2.15 1.51 1ozgA1 MET 63 HB3 -1.29 0.02 -0.04 -0.04 2.03 0.68 1ozgA1 MET 63 HG2 -0.08 0.03 0.06 -0.04 2.63 2.59 1ozgA1 MET 63 HG3 -0.04 -0.11 0.07 -0.04 2.56 2.44 1ozgA1 MET 63 HE3 0.28 0.02 -0.13 -0.04 2.10 2.23 1ozgA1 ALA 64 H -0.15 0.43 -0.33 -0.55 8.40 7.81 1ozgA1 ALA 64 HA 0.14 0.04 0.39 -0.75 4.34 4.16 1ozgA1 ALA 64 HB3 0.13 0.03 -0.17 -0.04 1.41 1.35 1ozgA1 ALA 65 H 0.14 0.40 -0.33 -0.55 8.40 8.07 1ozgA1 ALA 65 HA 0.09 0.10 0.21 -0.75 4.34 3.98 1ozgA1 ALA 65 HB3 0.27 0.02 0.00 -0.04 1.41 1.66 1ozgA1 ALA 66 H 0.13 0.34 -0.32 -0.55 8.40 8.00 1ozgA1 ALA 66 HA -0.16 0.02 0.38 -0.75 4.34 3.82 1ozgA1 ALA 66 HB3 0.05 0.00 0.07 -0.04 1.41 1.50 1ozgA1 VAL 67 H 0.07 0.38 -0.19 -0.55 8.24 7.95 1ozgA1 VAL 67 HA 0.07 0.05 0.33 -0.75 4.13 3.82 1ozgA1 VAL 67 HB 0.16 0.07 0.19 -0.04 2.12 2.50 1ozgA1 VAL 67 HG13 0.12 0.02 -0.09 -0.04 0.97 0.97 1ozgA1 VAL 67 HG23 0.27 0.06 0.03 -0.04 0.95 1.27 1ozgA1 GLY 68 H 0.05 0.40 -0.26 -0.55 8.43 8.08 1ozgA1 GLY 68 HA2 0.04 0.38 0.31 -0.51 4.01 4.22 1ozgA1 GLY 68 HA3 0.03 0.11 0.27 -0.51 4.01 3.91 1ozgA1 ARG 69 H -0.03 0.55 -0.07 -0.55 8.46 8.35 1ozgA1 ARG 69 HA -0.04 0.07 0.42 -0.75 4.34 4.05 1ozgA1 ARG 69 HB2 -0.12 -0.03 0.08 -0.04 1.90 1.80 1ozgA1 ARG 69 HB3 -0.14 -0.00 0.11 -0.04 1.80 1.73 1ozgA1 ARG 69 HG2 -0.10 0.04 -0.21 -0.04 1.67 1.36 1ozgA1 ARG 69 HG3 -0.09 0.04 0.03 -0.04 1.67 1.62 1ozgA1 ARG 69 HD2 -0.26 -0.06 -0.06 -0.04 3.22 2.80 1ozgA1 ARG 69 HD3 -0.16 -0.03 -0.02 -0.04 3.22 2.97 1ozgA1 ILE 70 H -0.03 0.49 -0.19 -0.55 8.25 7.97 1ozgA1 ILE 70 HA -0.04 0.06 0.51 -0.75 4.18 3.96 1ozgA1 ILE 70 HB -0.01 0.06 0.13 -0.04 1.89 2.03 1ozgA1 ILE 70 HG12 -0.05 -0.05 -0.05 -0.04 1.49 1.29 1ozgA1 ILE 70 HG13 -0.06 0.06 0.04 -0.04 1.21 1.21 1ozgA1 ILE 70 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1ozgA1 ILE 70 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.72 1ozgA1 THR 71 H 0.01 0.65 0.11 -0.55 8.28 8.50 1ozgA1 THR 71 HA -0.00 0.10 0.65 -0.75 4.39 4.38 1ozgA1 THR 71 HB 0.01 -0.06 0.15 -0.04 4.32 4.39 1ozgA1 THR 71 HG23 0.02 0.02 0.09 -0.04 1.22 1.30 1ozgA1 GLY 72 H 0.00 0.49 -0.26 -0.55 8.43 8.12 1ozgA1 GLY 72 HA2 0.00 0.09 0.39 -0.51 4.01 3.98 1ozgA1 GLY 72 HA3 0.00 -0.03 0.57 -0.51 4.01 4.04 1ozgA1 LYS 73 H 0.03 0.03 -0.64 -0.55 8.42 7.29 1ozgA1 LYS 73 HA 0.07 0.07 0.75 -0.75 4.32 4.46 1ozgA1 LYS 73 HB2 0.06 -0.02 -0.05 -0.04 1.87 1.82 1ozgA1 LYS 73 HB3 0.09 0.01 -0.01 -0.04 1.79 1.84 1ozgA1 LYS 73 HG2 0.03 0.02 -0.26 -0.04 1.46 1.21 1ozgA1 LYS 73 HG3 0.02 0.02 -0.03 -0.04 1.46 1.43 1ozgA1 LYS 73 HD2 0.04 -0.05 0.00 -0.04 1.69 1.64 1ozgA1 LYS 73 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.58 1ozgA1 LYS 73 HE2 0.01 -0.03 0.02 -0.04 2.99 2.94 1ozgA1 LYS 73 HE3 0.03 0.05 0.02 -0.04 2.99 3.04 1ozgA1 ALA 74 H 0.13 0.06 0.05 -0.55 8.40 8.09 1ozgA1 ALA 74 HA 0.02 0.29 0.29 -0.75 4.34 4.19 1ozgA1 ALA 74 HB3 -0.15 -0.04 -0.12 -0.04 1.41 1.07 1ozgA1 GLY 75 H 0.05 0.50 0.33 -0.55 8.43 8.76 1ozgA1 GLY 75 HA2 0.16 0.11 0.66 -0.51 4.01 4.43 1ozgA1 GLY 75 HA3 0.15 0.11 0.48 -0.51 4.01 4.23 1ozgA1 VAL 76 H 0.21 0.22 0.23 -0.55 8.24 8.35 1ozgA1 VAL 76 HA 0.04 0.40 1.27 -0.75 4.13 5.08 1ozgA1 VAL 76 HB 0.05 0.04 0.17 -0.04 2.12 2.35 1ozgA1 VAL 76 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.75 1ozgA1 VAL 76 HG23 0.17 0.02 -0.18 -0.04 0.95 0.91 1ozgA1 ALA 77 H 0.06 0.55 0.37 -0.55 8.40 8.84 1ozgA1 ALA 77 HA 0.19 0.31 1.00 -0.75 4.34 5.09 1ozgA1 ALA 77 HB3 0.10 -0.04 -0.10 -0.04 1.41 1.33 1ozgA1 LEU 78 H 0.10 0.75 0.38 -0.55 8.37 9.05 1ozgA1 LEU 78 HA 0.00 0.23 1.00 -0.75 4.35 4.83 1ozgA1 LEU 78 HB2 -0.17 0.06 -0.24 -0.04 1.64 1.25 1ozgA1 LEU 78 HB3 -0.21 -0.01 -0.08 -0.04 1.64 1.30 1ozgA1 LEU 78 HG -0.19 -0.09 -0.30 -0.04 1.64 1.02 1ozgA1 LEU 78 HD13 -0.10 0.04 -0.03 -0.04 0.93 0.80 1ozgA1 LEU 78 HD23 -0.99 -0.01 -0.26 -0.04 0.89 -0.41 1ozgA1 VAL 79 H 0.09 0.65 0.32 -0.55 8.24 8.74 1ozgA1 VAL 79 HA 0.19 0.29 1.08 -0.75 4.13 4.93 1ozgA1 VAL 79 HB 0.09 -0.08 0.00 -0.04 2.12 2.09 1ozgA1 VAL 79 HG13 0.10 -0.01 -0.21 -0.04 0.97 0.81 1ozgA1 VAL 79 HG23 0.13 0.02 -0.24 -0.04 0.95 0.82 1ozgA1 THR 80 H 0.08 0.21 0.14 -0.55 8.28 8.15 1ozgA1 THR 80 HA 0.08 0.05 0.67 -0.75 4.39 4.44 1ozgA1 THR 80 HB 0.02 0.13 -0.07 -0.04 4.32 4.37 1ozgA1 THR 80 HG23 0.01 0.10 -0.09 -0.04 1.22 1.21 1ozgA1 SER 81 H 0.04 -0.05 0.02 -0.55 8.46 7.93 1ozgA1 SER 81 HA 0.08 0.37 0.36 -0.75 4.49 4.54 1ozgA1 SER 81 HB2 0.05 -0.04 0.05 -0.04 3.95 3.96 1ozgA1 SER 81 HB3 0.04 -0.05 -0.50 -0.04 3.93 3.39 1ozgA1 GLY 82 H 0.06 0.16 0.15 -0.55 8.43 8.26 1ozgA1 GLY 82 HA2 0.04 0.05 0.38 -0.51 4.01 3.97 1ozgA1 GLY 82 HA3 0.03 0.15 0.45 -0.51 4.01 4.12 1ozgA1 PRO 83 HA 0.00 0.03 0.39 -0.51 4.44 4.35 1ozgA1 PRO 83 HB2 -0.02 0.06 -0.01 -0.04 2.28 2.28 1ozgA1 PRO 83 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 1ozgA1 PRO 83 HG2 -0.00 0.04 0.08 -0.04 2.03 2.10 1ozgA1 PRO 83 HG3 -0.00 0.09 0.08 -0.04 2.03 2.16 1ozgA1 PRO 83 HD2 0.01 0.12 0.28 -0.04 3.68 4.05 1ozgA1 PRO 83 HD3 0.01 0.15 0.20 -0.04 3.65 3.97 1ozgA1 GLY 84 H 0.02 0.38 -0.50 -0.55 8.43 7.79 1ozgA1 GLY 84 HA2 -0.00 0.02 0.35 -0.51 4.01 3.86 1ozgA1 GLY 84 HA3 0.04 0.05 0.15 -0.51 4.01 3.74 1ozgA1 CYS 85 H 0.08 0.22 -0.39 -0.55 8.50 7.86 1ozgA1 CYS 85 HA 0.17 0.09 0.38 -0.75 4.58 4.48 1ozgA1 CYS 85 HB2 0.14 0.03 0.08 -0.04 2.97 3.18 1ozgA1 CYS 85 HB3 0.24 -0.01 -0.10 -0.04 2.97 3.07 1ozgA1 SER 86 H 0.05 0.41 -0.05 -0.55 8.46 8.32 1ozgA1 SER 86 HA -0.11 0.06 0.35 -0.75 4.49 4.03 1ozgA1 SER 86 HB2 -0.05 0.04 0.02 -0.04 3.95 3.91 1ozgA1 SER 86 HB3 -0.03 -0.02 0.01 -0.04 3.93 3.85 1ozgA1 ASN 87 H 0.01 0.49 -0.49 -0.55 8.53 7.99 1ozgA1 ASN 87 HA 0.03 0.07 0.47 -0.75 4.76 4.58 1ozgA1 ASN 87 HB2 -0.06 0.25 0.11 -0.04 2.88 3.13 1ozgA1 ASN 87 HB3 -0.10 -0.26 0.08 -0.04 2.79 2.47 1ozgA1 ASN 87 HD21 -0.18 0.03 0.02 -0.04 7.03 6.86 1ozgA1 ASN 87 HD22 -0.52 -0.14 0.05 -0.04 7.74 7.09 1ozgA1 LEU 88 H 0.06 0.52 -0.54 -0.55 8.37 7.86 1ozgA1 LEU 88 HA -0.01 0.05 0.56 -0.75 4.35 4.20 1ozgA1 LEU 88 HB2 0.29 0.34 0.09 -0.04 1.64 2.33 1ozgA1 LEU 88 HB3 0.21 -0.04 -0.13 -0.04 1.64 1.64 1ozgA1 LEU 88 HG 0.10 0.09 -0.07 -0.04 1.64 1.73 1ozgA1 LEU 88 HD13 0.15 -0.01 -0.14 -0.04 0.93 0.89 1ozgA1 LEU 88 HD23 0.04 -0.01 -0.15 -0.04 0.89 0.73 1ozgA1 ILE 89 H -0.14 0.28 -0.15 -0.55 8.25 7.68 1ozgA1 ILE 89 HA -0.35 0.06 0.25 -0.75 4.18 3.39 1ozgA1 ILE 89 HB -0.22 0.05 0.08 -0.04 1.89 1.75 1ozgA1 ILE 89 HG12 -1.49 0.00 -0.07 -0.04 1.49 -0.11 1ozgA1 ILE 89 HG13 -0.45 0.00 0.09 -0.04 1.21 0.81 1ozgA1 ILE 89 HG23 -0.30 0.02 -0.17 -0.04 0.93 0.45 1ozgA1 ILE 89 HD13 -0.41 0.01 -0.07 -0.04 0.88 0.36 1ozgA1 THR 90 H -0.09 0.16 -0.23 -0.55 8.28 7.57 1ozgA1 THR 90 HA -0.04 0.10 0.41 -0.75 4.39 4.11 1ozgA1 THR 90 HB -0.04 -0.01 0.03 -0.04 4.32 4.25 1ozgA1 THR 90 HG23 0.09 0.01 -0.12 -0.04 1.22 1.15 1ozgA1 GLY 91 H -0.17 0.17 -0.23 -0.55 8.43 7.65 1ozgA1 GLY 91 HA2 -0.39 0.01 0.36 -0.51 4.01 3.48 1ozgA1 GLY 91 HA3 -0.41 0.05 0.32 -0.51 4.01 3.46 1ozgA1 MET 92 H -0.00 0.44 -0.16 -0.55 8.47 8.20 1ozgA1 MET 92 HA 0.09 0.03 0.38 -0.75 4.52 4.27 1ozgA1 MET 92 HB2 0.11 0.06 0.00 -0.04 2.15 2.28 1ozgA1 MET 92 HB3 0.19 0.09 -0.05 -0.04 2.03 2.21 1ozgA1 MET 92 HG2 0.22 0.01 -0.18 -0.04 2.63 2.64 1ozgA1 MET 92 HG3 0.52 -0.04 -0.17 -0.04 2.56 2.82 1ozgA1 MET 92 HE3 0.14 0.02 -0.18 -0.04 2.10 2.04 1ozgA1 ALA 93 H 0.00 0.45 -0.18 -0.55 8.40 8.13 1ozgA1 ALA 93 HA 0.03 0.21 0.51 -0.75 4.34 4.34 1ozgA1 ALA 93 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 1ozgA1 THR 94 H 0.11 0.50 -0.15 -0.55 8.28 8.18 1ozgA1 THR 94 HA 0.12 -0.06 0.41 -0.75 4.39 4.10 1ozgA1 THR 94 HB 0.37 0.14 0.11 -0.04 4.32 4.90 1ozgA1 THR 94 HG23 0.23 -0.04 -0.10 -0.04 1.22 1.28 1ozgA1 ALA 95 H 0.16 0.49 -0.14 -0.55 8.40 8.36 1ozgA1 ALA 95 HA 0.18 0.02 0.38 -0.75 4.34 4.16 1ozgA1 ALA 95 HB3 0.13 0.06 0.03 -0.04 1.41 1.58 1ozgA1 ASN 96 H 0.09 0.57 -0.09 -0.55 8.53 8.55 1ozgA1 ASN 96 HA 0.06 -0.01 0.50 -0.75 4.76 4.55 1ozgA1 ASN 96 HB2 0.07 0.16 0.28 -0.04 2.88 3.35 1ozgA1 ASN 96 HB3 0.05 0.06 0.09 -0.04 2.79 2.95 1ozgA1 ASN 96 HD21 0.04 0.02 -0.26 -0.04 7.03 6.80 1ozgA1 ASN 96 HD22 0.04 0.01 -0.24 -0.04 7.74 7.51 1ozgA1 SER 97 H 0.07 0.44 -0.30 -0.55 8.46 8.12 1ozgA1 SER 97 HA 0.03 0.04 0.41 -0.75 4.49 4.22 1ozgA1 SER 97 HB2 0.04 0.18 0.14 -0.04 3.95 4.28 1ozgA1 SER 97 HB3 0.07 0.01 0.16 -0.04 3.93 4.13 1ozgA1 GLU 98 H 0.09 0.48 -0.16 -0.55 8.60 8.45 1ozgA1 GLU 98 HA 0.05 -0.00 0.66 -0.75 4.29 4.24 1ozgA1 GLU 98 HB2 0.10 0.09 0.04 -0.04 2.09 2.27 1ozgA1 GLU 98 HB3 0.03 -0.01 0.09 -0.04 1.99 2.06 1ozgA1 GLU 98 HG2 0.16 0.06 0.02 -0.04 2.34 2.53 1ozgA1 GLU 98 HG3 0.18 0.13 -0.05 -0.04 2.34 2.57 1ozgA1 GLY 99 H 0.04 0.24 -0.54 -0.55 8.43 7.62 1ozgA1 GLY 99 HA2 0.02 0.37 0.19 -0.51 4.01 4.09 1ozgA1 GLY 99 HA3 0.01 -0.07 0.38 -0.51 4.01 3.83 1ozgA1 ASP 100 H 0.05 0.56 -0.08 -0.55 8.40 8.38 1ozgA1 ASP 100 HA 0.01 0.26 0.68 -0.75 4.63 4.83 1ozgA1 ASP 100 HB2 0.08 -0.19 0.03 -0.04 2.71 2.59 1ozgA1 ASP 100 HB3 0.03 0.07 -0.06 -0.04 2.70 2.70 1ozgA1 PRO 101 HA 0.00 0.42 0.58 -0.51 4.44 4.93 1ozgA1 PRO 101 HB2 -0.00 -0.17 -0.18 -0.04 2.28 1.89 1ozgA1 PRO 101 HB3 0.01 0.28 -0.12 -0.04 2.02 2.14 1ozgA1 PRO 101 HG2 0.02 -0.14 -0.17 -0.04 2.03 1.71 1ozgA1 PRO 101 HG3 0.02 0.22 -0.20 -0.04 2.03 2.02 1ozgA1 PRO 101 HD2 0.01 -0.00 -0.16 -0.04 3.68 3.48 1ozgA1 PRO 101 HD3 0.01 0.29 0.05 -0.04 3.65 3.95 1ozgA1 VAL 102 H -0.00 0.46 0.27 -0.55 8.24 8.42 1ozgA1 VAL 102 HA -0.01 0.22 0.88 -0.75 4.13 4.47 1ozgA1 VAL 102 HB 0.05 -0.07 0.01 -0.04 2.12 2.07 1ozgA1 VAL 102 HG13 0.05 -0.04 -0.28 -0.04 0.97 0.66 1ozgA1 VAL 102 HG23 0.08 0.02 -0.52 -0.04 0.95 0.49 1ozgA1 VAL 103 H -0.12 0.85 0.27 -0.55 8.24 8.69 1ozgA1 VAL 103 HA -0.14 0.24 1.08 -0.75 4.13 4.56 1ozgA1 VAL 103 HB -0.54 0.05 0.06 -0.04 2.12 1.64 1ozgA1 VAL 103 HG13 -0.26 -0.03 -0.23 -0.04 0.97 0.41 1ozgA1 VAL 103 HG23 -0.91 0.01 -0.26 -0.04 0.95 -0.25 1ozgA1 ALA 104 H -0.02 0.74 0.38 -0.55 8.40 8.94 1ozgA1 ALA 104 HA 0.01 0.24 1.07 -0.75 4.34 4.90 1ozgA1 ALA 104 HB3 0.11 -0.03 -0.02 -0.04 1.41 1.42 1ozgA1 LEU 105 H -0.03 0.68 0.31 -0.55 8.37 8.79 1ozgA1 LEU 105 HA -0.22 0.21 0.94 -0.75 4.35 4.52 1ozgA1 LEU 105 HB2 -0.07 -0.02 0.20 -0.04 1.64 1.72 1ozgA1 LEU 105 HB3 -0.09 -0.06 -0.00 -0.04 1.64 1.45 1ozgA1 LEU 105 HG -0.05 0.07 -0.21 -0.04 1.64 1.41 1ozgA1 LEU 105 HD13 -0.03 -0.00 -0.12 -0.04 0.93 0.74 1ozgA1 LEU 105 HD23 -0.08 0.02 -0.14 -0.04 0.89 0.65 1ozgA1 GLY 106 H -0.33 0.80 0.33 -0.55 8.43 8.67 1ozgA1 GLY 106 HA2 0.06 0.25 1.00 -0.51 4.01 4.81 1ozgA1 GLY 106 HA3 0.15 -0.04 0.20 -0.51 4.01 3.82 1ozgA1 GLY 107 H 0.07 0.44 0.07 -0.55 8.43 8.45 1ozgA1 GLY 107 HA2 0.01 0.29 0.44 -0.51 4.01 4.24 1ozgA1 GLY 107 HA3 0.04 -0.18 0.21 -0.51 4.01 3.58 1ozgA1 ALA 108 H 0.02 0.45 0.19 -0.55 8.40 8.51 1ozgA1 ALA 108 HA 0.05 -0.03 0.53 -0.75 4.34 4.14 1ozgA1 ALA 108 HB3 0.04 0.04 -0.18 -0.04 1.41 1.27 1ozgA1 VAL 109 H 0.03 0.13 0.13 -0.55 8.24 7.99 1ozgA1 VAL 109 HA 0.02 0.04 0.49 -0.75 4.13 3.92 1ozgA1 VAL 109 HB 0.01 -0.04 0.16 -0.04 2.12 2.21 1ozgA1 VAL 109 HG13 0.02 0.00 0.05 -0.04 0.97 1.00 1ozgA1 VAL 109 HG23 0.02 0.06 -0.10 -0.04 0.95 0.89 1ozgA1 LYS 110 H 0.01 0.12 0.23 -0.55 8.42 8.22 1ozgA1 LYS 110 HA 0.01 -0.12 0.53 -0.75 4.32 3.98 1ozgA1 LYS 110 HB2 0.01 -0.00 0.13 -0.04 1.87 1.96 1ozgA1 LYS 110 HB3 0.01 0.04 0.12 -0.04 1.79 1.91 1ozgA1 LYS 110 HG2 0.01 -0.11 0.14 -0.04 1.46 1.46 1ozgA1 LYS 110 HG3 0.01 -0.00 0.17 -0.04 1.46 1.59 1ozgA1 LYS 110 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 1ozgA1 LYS 110 HD3 0.01 0.05 0.05 -0.04 1.68 1.75 1ozgA1 LYS 110 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1ozgA1 LYS 110 HE3 0.01 0.09 0.02 -0.04 2.99 3.07 1ozgA1 ARG 111 H 0.00 0.09 0.20 -0.55 8.46 8.20 1ozgA1 ARG 111 HA 0.00 0.13 0.39 -0.75 4.34 4.11 1ozgA1 ARG 111 HB2 0.00 -0.06 0.15 -0.04 1.90 1.94 1ozgA1 ARG 111 HB3 0.00 0.11 0.03 -0.04 1.80 1.91 1ozgA1 ARG 111 HG2 -0.00 0.09 0.12 -0.04 1.67 1.84 1ozgA1 ARG 111 HG3 0.00 -0.18 0.15 -0.04 1.67 1.60 1ozgA1 ARG 111 HD2 0.00 0.11 0.08 -0.04 3.22 3.38 1ozgA1 ARG 111 HD3 -0.00 0.03 0.00 -0.04 3.22 3.21 1ozgA1 ALA 112 H 0.00 0.01 -0.17 -0.55 8.40 7.70 1ozgA1 ALA 112 HA -0.00 0.24 0.59 -0.75 4.34 4.41 1ozgA1 ALA 112 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1ozgA1 ASP 113 H -0.00 0.41 -0.59 -0.55 8.40 7.68 1ozgA1 ASP 113 HA -0.00 -0.00 0.39 -0.75 4.63 4.26 1ozgA1 ASP 113 HB2 0.00 -0.10 0.15 -0.04 2.71 2.72 1ozgA1 ASP 113 HB3 -0.00 0.14 0.08 -0.04 2.70 2.88 1ozgA1 LYS 114 H -0.01 0.16 0.25 -0.55 8.42 8.27 1ozgA1 LYS 114 HA -0.02 0.16 0.45 -0.75 4.32 4.16 1ozgA1 ALA 115 H -0.01 0.03 -0.33 -0.55 8.40 7.55 1ozgA1 ALA 115 HA -0.01 0.15 0.42 -0.75 4.34 4.14 1ozgA1 ALA 115 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1ozgA1 LYS 116 H -0.02 0.51 -0.48 -0.55 8.42 7.86 1ozgA1 LYS 116 HA -0.02 -0.02 0.37 -0.75 4.32 3.89 1ozgA1 LYS 116 HB2 -0.03 0.41 0.14 -0.04 1.87 2.35 1ozgA1 LYS 116 HB3 -0.04 0.02 -0.04 -0.04 1.79 1.68 1ozgA1 LYS 116 HG2 -0.00 -0.24 -0.01 -0.04 1.46 1.17 1ozgA1 LYS 116 HG3 -0.01 0.22 0.01 -0.04 1.46 1.64 1ozgA1 LYS 116 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 1ozgA1 LYS 116 HD3 0.01 -0.06 -0.07 -0.04 1.68 1.52 1ozgA1 LYS 116 HE2 0.00 0.12 0.03 -0.04 2.99 3.10 1ozgA1 LYS 116 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 1ozgA1 GLN 117 H -0.08 0.22 -0.10 -0.55 8.47 7.96 1ozgA1 GLN 117 HA -0.27 0.12 0.50 -0.75 4.36 3.96 1ozgA1 GLN 117 HB2 -0.07 0.05 0.11 -0.04 2.15 2.20 1ozgA1 GLN 117 HB3 -0.10 0.03 0.04 -0.04 2.02 1.95 1ozgA1 GLN 117 HG2 -0.07 0.02 0.02 -0.04 2.40 2.34 1ozgA1 GLN 117 HG3 -0.06 -0.03 0.03 -0.04 2.39 2.29 1ozgA1 GLN 117 HE21 -0.02 -0.00 0.01 -0.04 6.97 6.92 1ozgA1 GLN 117 HE22 -0.02 0.00 -0.00 -0.04 7.69 7.63 1ozgA1 VAL 118 H -0.09 0.26 -0.20 -0.55 8.24 7.66 1ozgA1 VAL 118 HA -0.04 0.13 0.49 -0.75 4.13 3.95 1ozgA1 VAL 118 HB 0.00 0.02 0.14 -0.04 2.12 2.24 1ozgA1 VAL 118 HG13 -0.02 0.05 0.04 -0.04 0.97 1.00 1ozgA1 VAL 118 HG23 -0.01 -0.05 -0.01 -0.04 0.95 0.84 1ozgA1 HIS 119 H -0.28 0.16 -1.08 -0.55 8.41 6.67 1ozgA1 HIS 119 HA 0.01 0.12 0.31 -0.75 4.63 4.32 1ozgA1 HIS 119 HB2 0.00 0.13 -0.17 -0.04 3.26 3.19 1ozgA1 HIS 119 HB3 0.00 -0.08 0.17 -0.04 3.20 3.25 1ozgA1 HIS 119 HD2 0.00 -0.02 -0.08 -0.04 6.97 6.83 1ozgA1 HIS 119 HE1 0.01 -0.07 0.04 -0.04 7.75 7.68 1ozgA1 GLN 120 H 0.02 0.47 -0.23 -0.55 8.47 8.18 1ozgA1 GLN 120 HA 0.04 0.11 0.42 -0.75 4.36 4.18 1ozgA1 GLN 120 HB2 0.01 0.04 0.05 -0.04 2.15 2.22 1ozgA1 GLN 120 HB3 0.01 -0.15 0.07 -0.04 2.02 1.91 1ozgA1 GLN 120 HG2 0.01 -0.06 -0.01 -0.04 2.40 2.29 1ozgA1 GLN 120 HG3 0.02 -0.07 -0.16 -0.04 2.39 2.13 1ozgA1 GLN 120 HE21 0.01 0.03 0.06 -0.04 6.97 7.02 1ozgA1 GLN 120 HE22 0.02 -0.09 0.07 -0.04 7.69 7.65 1ozgA1 SER 121 H 0.04 0.23 -0.26 -0.55 8.46 7.92 1ozgA1 SER 121 HA 0.03 0.10 0.80 -0.75 4.49 4.68 1ozgA1 SER 121 HB2 0.04 -0.06 0.02 -0.04 3.95 3.91 1ozgA1 SER 121 HB3 0.03 -0.08 -0.08 -0.04 3.93 3.75 1ozgA1 MET 122 H 0.04 0.01 0.12 -0.55 8.47 8.10 1ozgA1 MET 122 HA 0.05 0.22 0.50 -0.75 4.52 4.54 1ozgA1 MET 122 HB2 0.02 0.05 -0.10 -0.04 2.15 2.08 1ozgA1 MET 122 HB3 0.02 0.11 0.02 -0.04 2.03 2.14 1ozgA1 MET 122 HG2 0.04 -0.09 0.16 -0.04 2.63 2.70 1ozgA1 MET 122 HG3 0.06 -0.08 0.00 -0.04 2.56 2.50 1ozgA1 MET 122 HE3 0.01 -0.00 -0.11 -0.04 2.10 1.96 1ozgA1 ASP 123 H 0.05 0.26 0.10 -0.55 8.40 8.26 1ozgA1 ASP 123 HA 0.07 0.09 0.53 -0.75 4.63 4.57 1ozgA1 ASP 123 HB2 0.07 0.14 0.15 -0.04 2.71 3.03 1ozgA1 ASP 123 HB3 0.03 0.03 0.22 -0.04 2.70 2.95 1ozgA1 THR 124 H 0.10 0.42 0.12 -0.55 8.28 8.37 1ozgA1 THR 124 HA 0.09 0.07 0.23 -0.75 4.39 4.03 1ozgA1 THR 124 HB 0.01 0.05 -0.10 -0.04 4.32 4.24 1ozgA1 THR 124 HG23 0.13 0.03 -0.01 -0.04 1.22 1.33 1ozgA1 VAL 125 H 0.15 0.08 -0.25 -0.55 8.24 7.67 1ozgA1 VAL 125 HA 0.23 0.10 0.26 -0.75 4.13 3.97 1ozgA1 VAL 125 HB 0.08 -0.03 -0.02 -0.04 2.12 2.10 1ozgA1 VAL 125 HG13 0.04 0.04 -0.26 -0.04 0.97 0.76 1ozgA1 VAL 125 HG23 0.11 -0.02 -0.17 -0.04 0.95 0.83 1ozgA1 ALA 126 H 0.06 0.07 -0.31 -0.55 8.40 7.68 1ozgA1 ALA 126 HA 0.03 0.12 0.38 -0.75 4.34 4.12 1ozgA1 ALA 126 HB3 0.02 0.03 0.06 -0.04 1.41 1.47 1ozgA1 MET 127 H 0.02 0.21 -0.27 -0.55 8.47 7.88 1ozgA1 MET 127 HA -0.08 0.09 0.44 -0.75 4.52 4.22 1ozgA1 MET 127 HB2 -0.08 0.01 0.04 -0.04 2.15 2.08 1ozgA1 MET 127 HB3 -0.23 -0.02 -0.05 -0.04 2.03 1.69 1ozgA1 MET 127 HG2 -0.06 0.03 -0.05 -0.04 2.63 2.50 1ozgA1 MET 127 HG3 -0.02 0.17 -0.05 -0.04 2.56 2.62 1ozgA1 MET 127 HE3 -0.09 0.01 -0.06 -0.04 2.10 1.92 1ozgA1 PHE 128 H 0.12 0.48 -0.15 -0.55 8.34 8.25 1ozgA1 PHE 128 HA -0.13 0.07 0.47 -0.75 4.62 4.28 1ozgA1 PHE 128 HB2 -0.27 0.06 0.01 -0.04 3.15 2.91 1ozgA1 PHE 128 HB3 -0.12 0.02 -0.13 -0.04 3.06 2.79 1ozgA1 PHE 128 HD2 -0.40 0.19 -0.08 -0.04 7.28 6.94 1ozgA1 PHE 128 HE2 -0.30 -0.09 -0.23 -0.04 7.38 6.72 1ozgA1 PHE 128 HZ -0.22 0.19 -0.08 -0.04 7.32 7.17 1ozgA1 SER 129 H 0.07 0.28 -0.35 -0.55 8.46 7.92 1ozgA1 SER 129 HA 0.08 0.00 0.25 -0.75 4.49 4.06 1ozgA1 SER 129 HB2 0.02 0.11 0.08 -0.04 3.95 4.12 1ozgA1 SER 129 HB3 0.03 -0.02 -0.05 -0.04 3.93 3.84 1ozgA1 PRO 130 HA 0.01 0.09 0.45 -0.51 4.44 4.48 1ozgA1 PRO 130 HB2 -0.04 0.01 -0.06 -0.04 2.28 2.15 1ozgA1 PRO 130 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.01 1ozgA1 PRO 130 HG2 -0.04 -0.00 0.03 -0.04 2.03 1.98 1ozgA1 PRO 130 HG3 -0.01 -0.02 0.01 -0.04 2.03 1.97 1ozgA1 PRO 130 HD2 -0.05 0.33 -0.33 -0.04 3.68 3.59 1ozgA1 PRO 130 HD3 -0.00 0.17 -0.04 -0.04 3.65 3.74 1ozgA1 VAL 131 H 0.00 0.35 -0.51 -0.55 8.24 7.54 1ozgA1 VAL 131 HA 0.01 0.24 0.98 -0.75 4.13 4.61 1ozgA1 VAL 131 HB -0.01 -0.10 0.11 -0.04 2.12 2.09 1ozgA1 VAL 131 HG13 -0.06 -0.02 -0.18 -0.04 0.97 0.68 1ozgA1 VAL 131 HG23 -0.08 -0.00 -0.09 -0.04 0.95 0.74 1ozgA1 THR 132 H 0.06 0.45 -0.15 -0.55 8.28 8.09 1ozgA1 THR 132 HA 0.09 0.10 0.76 -0.75 4.39 4.59 1ozgA1 THR 132 HB 0.15 0.05 0.01 -0.04 4.32 4.48 1ozgA1 THR 132 HG23 0.22 -0.05 -0.34 -0.04 1.22 1.01 1ozgA1 LYS 133 H 0.10 0.58 0.30 -0.55 8.42 8.86 1ozgA1 LYS 133 HA 0.08 0.10 0.65 -0.75 4.32 4.39 1ozgA1 LYS 133 HB2 0.09 0.06 -0.02 -0.04 1.87 1.97 1ozgA1 LYS 133 HB3 0.09 -0.02 -0.01 -0.04 1.79 1.81 1ozgA1 LYS 133 HG2 0.06 -0.05 0.01 -0.04 1.46 1.44 1ozgA1 LYS 133 HG3 0.06 -0.16 0.05 -0.04 1.46 1.37 1ozgA1 LYS 133 HD2 0.04 0.24 -0.23 -0.04 1.69 1.70 1ozgA1 LYS 133 HD3 0.04 0.01 -0.10 -0.04 1.68 1.59 1ozgA1 LYS 133 HE2 0.05 -0.13 -0.03 -0.04 2.99 2.84 1ozgA1 LYS 133 HE3 0.05 -0.19 -0.00 -0.04 2.99 2.81 1ozgA1 TYR 134 H 0.19 0.27 0.16 -0.55 8.29 8.37 1ozgA1 TYR 134 HA 0.04 0.12 0.76 -0.75 4.56 4.73 1ozgA1 TYR 134 HB2 0.02 0.11 -0.20 -0.04 3.06 2.95 1ozgA1 TYR 134 HB3 0.01 -0.02 0.09 -0.04 2.98 3.01 1ozgA1 TYR 134 HD2 -0.00 -0.02 -0.12 -0.04 7.15 6.97 1ozgA1 TYR 134 HE2 -0.02 -0.03 -0.15 -0.04 6.85 6.62 1ozgA1 ALA 135 H -0.23 0.30 0.07 -0.55 8.40 8.00 1ozgA1 ALA 135 HA 0.01 0.25 0.84 -0.75 4.34 4.69 1ozgA1 ALA 135 HB3 0.13 0.01 -0.12 -0.04 1.41 1.38 1ozgA1 ILE 136 H -0.21 0.56 0.27 -0.55 8.25 8.32 1ozgA1 ILE 136 HA -0.12 0.08 0.70 -0.75 4.18 4.09 1ozgA1 ILE 136 HB -0.48 0.11 -0.28 -0.04 1.89 1.20 1ozgA1 ILE 136 HG12 -0.09 0.04 -0.19 -0.04 1.49 1.20 1ozgA1 ILE 136 HG13 -0.10 -0.01 0.10 -0.04 1.21 1.16 1ozgA1 ILE 136 HG23 -0.27 0.01 -0.16 -0.04 0.93 0.47 1ozgA1 ILE 136 HD13 -0.04 -0.00 -0.07 -0.04 0.88 0.72 1ozgA1 GLU 137 H -0.06 0.22 0.16 -0.55 8.60 8.37 1ozgA1 GLU 137 HA -0.10 0.20 1.09 -0.75 4.29 4.72 1ozgA1 GLU 137 HB2 0.01 -0.10 -0.01 -0.04 2.09 1.95 1ozgA1 GLU 137 HB3 -0.01 0.01 0.06 -0.04 1.99 2.00 1ozgA1 GLU 137 HG2 -0.02 0.10 -0.29 -0.04 2.34 2.09 1ozgA1 GLU 137 HG3 -0.03 0.10 -0.02 -0.04 2.34 2.36 1ozgA1 VAL 138 H -0.07 0.57 0.25 -0.55 8.24 8.44 1ozgA1 VAL 138 HA -0.03 0.06 0.57 -0.75 4.13 3.98 1ozgA1 VAL 138 HB -0.04 -0.01 0.14 -0.04 2.12 2.17 1ozgA1 VAL 138 HG13 -0.03 -0.03 -0.27 -0.04 0.97 0.60 1ozgA1 VAL 138 HG23 -0.05 0.04 -0.07 -0.04 0.95 0.83 1ozgA1 THR 139 H -0.01 0.17 0.20 -0.55 8.28 8.09 1ozgA1 THR 139 HA -0.01 0.15 0.86 -0.75 4.39 4.65 1ozgA1 THR 139 HB -0.00 -0.00 0.12 -0.04 4.32 4.40 1ozgA1 THR 139 HG23 -0.00 0.02 -0.15 -0.04 1.22 1.05 1ozgA1 ALA 140 H -0.01 0.07 -0.01 -0.55 8.40 7.90 1ozgA1 ALA 140 HA 0.00 0.28 0.89 -0.75 4.34 4.76 1ozgA1 ALA 140 HB3 0.00 0.03 0.06 -0.04 1.41 1.45 1ozgA1 PRO 141 HA -0.01 0.06 0.35 -0.51 4.44 4.33 1ozgA1 PRO 141 HB2 0.01 0.01 0.09 -0.04 2.28 2.36 1ozgA1 PRO 141 HB3 0.01 0.18 0.08 -0.04 2.02 2.26 1ozgA1 PRO 141 HG2 0.01 0.10 0.07 -0.04 2.03 2.17 1ozgA1 PRO 141 HG3 0.00 -0.00 0.03 -0.04 2.03 2.03 1ozgA1 PRO 141 HD2 0.01 0.13 0.19 -0.04 3.68 3.97 1ozgA1 PRO 141 HD3 0.00 0.23 0.03 -0.04 3.65 3.88 1ozgA1 ASP 142 H 0.01 0.10 -0.29 -0.55 8.40 7.67 1ozgA1 ASP 142 HA 0.01 0.20 0.59 -0.75 4.63 4.68 1ozgA1 ASP 142 HB2 0.02 0.06 0.15 -0.04 2.71 2.89 1ozgA1 ASP 142 HB3 0.02 0.02 0.14 -0.04 2.70 2.84 1ozgA1 ALA 143 H -0.01 0.69 -0.23 -0.55 8.40 8.30 1ozgA1 ALA 143 HA -0.00 0.17 0.75 -0.75 4.34 4.50 1ozgA1 ALA 143 HB3 0.00 0.00 0.10 -0.04 1.41 1.48 1ozgA1 LEU 144 H -0.04 0.36 -0.38 -0.55 8.37 7.77 1ozgA1 LEU 144 HA -0.04 0.01 0.30 -0.75 4.35 3.86 1ozgA1 LEU 144 HB2 -0.06 0.27 0.15 -0.04 1.64 1.95 1ozgA1 LEU 144 HB3 -0.12 -0.03 0.05 -0.04 1.64 1.49 1ozgA1 LEU 144 HG -0.11 -0.01 -0.19 -0.04 1.64 1.29 1ozgA1 LEU 144 HD13 -0.06 -0.03 -0.09 -0.04 0.93 0.72 1ozgA1 LEU 144 HD23 -0.11 0.01 -0.04 -0.04 0.89 0.71 1ozgA1 ALA 145 H -0.09 0.20 -0.15 -0.55 8.40 7.82 1ozgA1 ALA 145 HA -0.11 0.08 0.33 -0.75 4.34 3.90 1ozgA1 ALA 145 HB3 -0.10 0.00 0.03 -0.04 1.41 1.30 1ozgA1 GLU 146 H -0.02 0.12 -0.29 -0.55 8.60 7.86 1ozgA1 GLU 146 HA -0.01 0.10 0.40 -0.75 4.29 4.03 1ozgA1 GLU 146 HB2 0.01 0.03 -0.01 -0.04 2.09 2.08 1ozgA1 GLU 146 HB3 -0.00 0.02 0.06 -0.04 1.99 2.04 1ozgA1 GLU 146 HG2 -0.00 -0.09 0.06 -0.04 2.34 2.26 1ozgA1 GLU 146 HG3 0.02 0.06 0.01 -0.04 2.34 2.39 1ozgA1 VAL 147 H 0.01 0.52 -0.15 -0.55 8.24 8.07 1ozgA1 VAL 147 HA 0.10 0.04 0.34 -0.75 4.13 3.86 1ozgA1 VAL 147 HB 0.01 0.09 0.08 -0.04 2.12 2.26 1ozgA1 VAL 147 HG13 0.08 -0.02 -0.24 -0.04 0.97 0.75 1ozgA1 VAL 147 HG23 0.03 0.01 -0.01 -0.04 0.95 0.95 1ozgA1 VAL 148 H 0.00 0.48 -0.18 -0.55 8.24 7.99 1ozgA1 VAL 148 HA 0.07 0.03 0.34 -0.75 4.13 3.81 1ozgA1 VAL 148 HB -0.02 0.08 0.09 -0.04 2.12 2.23 1ozgA1 VAL 148 HG13 0.12 0.01 -0.16 -0.04 0.97 0.90 1ozgA1 VAL 148 HG23 -0.03 0.03 -0.02 -0.04 0.95 0.89 1ozgA1 SER 149 H -0.00 0.54 -0.17 -0.55 8.46 8.28 1ozgA1 SER 149 HA 0.00 0.05 0.37 -0.75 4.49 4.16 1ozgA1 SER 149 HB2 -0.05 0.03 0.12 -0.04 3.95 4.02 1ozgA1 SER 149 HB3 -0.02 0.04 0.18 -0.04 3.93 4.09 1ozgA1 ASN 150 H -0.01 0.70 -0.18 -0.55 8.53 8.50 1ozgA1 ASN 150 HA -0.09 0.02 0.45 -0.75 4.76 4.38 1ozgA1 ASN 150 HB2 -0.02 0.05 0.07 -0.04 2.88 2.93 1ozgA1 ASN 150 HB3 -0.17 -0.05 0.01 -0.04 2.79 2.54 1ozgA1 ASN 150 HD21 0.02 -0.08 -0.11 -0.04 7.03 6.82 1ozgA1 ASN 150 HD22 0.06 -0.08 -0.23 -0.04 7.74 7.45 1ozgA1 ALA 151 H -0.08 0.40 -0.47 -0.55 8.40 7.72 1ozgA1 ALA 151 HA -0.77 0.00 0.40 -0.75 4.34 3.23 1ozgA1 ALA 151 HB3 0.01 0.03 0.00 -0.04 1.41 1.41 1ozgA1 PHE 152 H 0.21 0.42 -0.13 -0.55 8.34 8.29 1ozgA1 PHE 152 HA -0.05 0.05 0.39 -0.75 4.62 4.25 1ozgA1 PHE 152 HB2 -0.06 0.11 0.16 -0.04 3.15 3.32 1ozgA1 PHE 152 HB3 -0.04 0.01 -0.02 -0.04 3.06 2.97 1ozgA1 PHE 152 HD2 -0.04 0.15 0.01 -0.04 7.28 7.35 1ozgA1 PHE 152 HE2 -0.03 0.04 -0.10 -0.04 7.38 7.25 1ozgA1 PHE 152 HZ -0.03 -0.03 -0.10 -0.04 7.32 7.13 1ozgA1 ARG 153 H 0.02 0.41 -0.14 -0.55 8.46 8.20 1ozgA1 ARG 153 HA 0.02 0.07 0.41 -0.75 4.34 4.09 1ozgA1 ARG 153 HB2 -0.06 0.01 0.14 -0.04 1.90 1.94 1ozgA1 ARG 153 HB3 -0.03 -0.02 -0.02 -0.04 1.80 1.69 1ozgA1 ARG 153 HG2 -0.00 0.08 0.05 -0.04 1.67 1.76 1ozgA1 ARG 153 HG3 0.01 0.06 0.07 -0.04 1.67 1.76 1ozgA1 ARG 153 HD2 -0.01 -0.06 -0.04 -0.04 3.22 3.07 1ozgA1 ARG 153 HD3 -0.03 -0.03 -0.09 -0.04 3.22 3.04 1ozgA1 ALA 154 H -0.20 0.50 -0.24 -0.55 8.40 7.91 1ozgA1 ALA 154 HA -0.05 0.01 0.28 -0.75 4.34 3.83 1ozgA1 ALA 154 HB3 -0.22 -0.01 0.00 -0.04 1.41 1.14 1ozgA1 ALA 155 H -0.10 0.28 -0.48 -0.55 8.40 7.56 1ozgA1 ALA 155 HA -0.01 0.05 0.44 -0.75 4.34 4.06 1ozgA1 ALA 155 HB3 -0.10 -0.04 0.04 -0.04 1.41 1.26 1ozgA1 GLU 156 H -0.00 0.52 -0.01 -0.55 8.60 8.57 1ozgA1 GLU 156 HA 0.01 0.14 0.70 -0.75 4.29 4.38 1ozgA1 GLU 156 HB2 0.04 -0.03 0.08 -0.04 2.09 2.14 1ozgA1 GLU 156 HB3 0.03 0.06 0.12 -0.04 1.99 2.17 1ozgA1 GLU 156 HG2 0.05 -0.01 0.04 -0.04 2.34 2.38 1ozgA1 GLU 156 HG3 0.04 0.08 0.11 -0.04 2.34 2.53 1ozgA1 GLN 157 H 0.00 0.50 -0.04 -0.55 8.47 8.39 1ozgA1 GLN 157 HA 0.01 0.08 0.63 -0.75 4.36 4.33 1ozgA1 GLN 157 HB2 0.00 0.15 0.04 -0.04 2.15 2.30 1ozgA1 GLN 157 HB3 0.01 -0.17 0.08 -0.04 2.02 1.90 1ozgA1 GLN 157 HG2 0.01 -0.06 0.06 -0.04 2.40 2.37 1ozgA1 GLN 157 HG3 0.01 0.00 0.04 -0.04 2.39 2.40 1ozgA1 GLN 157 HE21 0.00 -0.08 0.00 -0.04 6.97 6.85 1ozgA1 GLN 157 HE22 0.01 -0.03 0.02 -0.04 7.69 7.64 1ozgA1 GLY 158 H 0.02 -0.00 0.13 -0.55 8.43 8.03 1ozgA1 GLY 158 HA2 0.04 -0.07 0.29 -0.51 4.01 3.76 1ozgA1 GLY 158 HA3 0.04 0.02 0.35 -0.51 4.01 3.90 1ozgA1 ARG 159 H 0.06 0.06 0.11 -0.55 8.46 8.13 1ozgA1 ARG 159 HA 0.03 0.04 0.65 -0.75 4.34 4.30 1ozgA1 ARG 159 HB2 0.06 -0.16 0.09 -0.04 1.90 1.86 1ozgA1 ARG 159 HB3 0.05 0.00 0.19 -0.04 1.80 2.00 1ozgA1 ARG 159 HG2 0.01 0.14 -0.03 -0.04 1.67 1.75 1ozgA1 ARG 159 HG3 0.01 0.05 0.05 -0.04 1.67 1.74 1ozgA1 ARG 159 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.13 1ozgA1 ARG 159 HD3 -0.04 -0.03 0.00 -0.04 3.22 3.11 1ozgA1 PRO 160 HA 0.02 0.30 0.22 -0.51 4.44 4.46 1ozgA1 PRO 160 HB2 0.01 0.29 -0.08 -0.04 2.28 2.47 1ozgA1 PRO 160 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1ozgA1 PRO 160 HG2 0.01 -0.06 0.13 -0.04 2.03 2.07 1ozgA1 PRO 160 HG3 0.01 0.23 0.04 -0.04 2.03 2.28 1ozgA1 PRO 160 HD2 0.01 -0.05 0.20 -0.04 3.68 3.80 1ozgA1 PRO 160 HD3 0.02 0.27 0.39 -0.04 3.65 4.28 1ozgA1 GLY 161 H 0.02 0.60 0.22 -0.55 8.43 8.72 1ozgA1 GLY 161 HA2 0.04 0.03 0.34 -0.51 4.01 3.90 1ozgA1 GLY 161 HA3 0.04 -0.00 0.39 -0.51 4.01 3.93 1ozgA1 SER 162 H 0.06 0.07 0.24 -0.55 8.46 8.29 1ozgA1 SER 162 HA 0.03 0.24 1.09 -0.75 4.49 5.10 1ozgA1 SER 162 HB2 0.10 -0.07 0.10 -0.04 3.95 4.04 1ozgA1 SER 162 HB3 0.08 -0.02 0.11 -0.04 3.93 4.06 1ozgA1 ALA 163 H 0.03 0.73 0.49 -0.55 8.40 9.11 1ozgA1 ALA 163 HA 0.18 0.19 1.05 -0.75 4.34 5.02 1ozgA1 ALA 163 HB3 0.08 -0.01 0.02 -0.04 1.41 1.47 1ozgA1 PHE 164 H 0.19 0.90 0.44 -0.55 8.34 9.31 1ozgA1 PHE 164 HA -0.15 0.22 1.10 -0.75 4.62 5.03 1ozgA1 PHE 164 HB2 -0.32 0.02 -0.07 -0.04 3.15 2.73 1ozgA1 PHE 164 HB3 -0.17 0.00 0.12 -0.04 3.06 2.98 1ozgA1 PHE 164 HD2 -0.42 -0.01 -0.18 -0.04 7.28 6.64 1ozgA1 PHE 164 HE2 -0.26 -0.11 -0.29 -0.04 7.38 6.69 1ozgA1 PHE 164 HZ -0.18 -0.06 -0.18 -0.04 7.32 6.86 1ozgA1 VAL 165 H -0.74 0.69 0.33 -0.55 8.24 7.97 1ozgA1 VAL 165 HA -0.44 0.28 1.06 -0.75 4.13 4.28 1ozgA1 VAL 165 HB -0.23 -0.01 0.12 -0.04 2.12 1.95 1ozgA1 VAL 165 HG13 -0.14 -0.02 -0.23 -0.04 0.97 0.54 1ozgA1 VAL 165 HG23 0.01 0.02 -0.28 -0.04 0.95 0.66 1ozgA1 SER 166 H -0.43 0.66 0.31 -0.55 8.46 8.45 1ozgA1 SER 166 HA -0.35 0.25 0.79 -0.75 4.49 4.43 1ozgA1 SER 166 HB2 0.06 -0.04 -0.07 -0.04 3.95 3.85 1ozgA1 SER 166 HB3 -0.07 -0.07 0.11 -0.04 3.93 3.86 1ozgA1 LEU 167 H -0.10 0.92 0.23 -0.55 8.37 8.87 1ozgA1 LEU 167 HA -0.07 0.19 0.96 -0.75 4.35 4.68 1ozgA1 LEU 167 HB2 -0.05 -0.05 0.02 -0.04 1.64 1.52 1ozgA1 LEU 167 HB3 -0.05 -0.02 -0.06 -0.04 1.64 1.47 1ozgA1 LEU 167 HG -0.14 0.07 -0.30 -0.04 1.64 1.23 1ozgA1 LEU 167 HD13 -0.07 -0.00 -0.14 -0.04 0.93 0.67 1ozgA1 LEU 167 HD23 -0.08 0.02 -0.19 -0.04 0.89 0.60 1ozgA1 PRO 168 HA 0.00 0.14 0.30 -0.51 4.44 4.38 1ozgA1 PRO 168 HB2 -0.00 -0.18 0.10 -0.04 2.28 2.15 1ozgA1 PRO 168 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1ozgA1 PRO 168 HG2 -0.01 0.22 0.14 -0.04 2.03 2.34 1ozgA1 PRO 168 HG3 -0.00 0.01 0.00 -0.04 2.03 2.00 1ozgA1 PRO 168 HD2 -0.03 0.08 0.23 -0.04 3.68 3.92 1ozgA1 PRO 168 HD3 -0.04 0.28 0.14 -0.04 3.65 3.99 1ozgA1 GLN 169 H 0.01 0.53 0.13 -0.55 8.47 8.59 1ozgA1 GLN 169 HA 0.01 0.23 0.52 -0.75 4.36 4.36 1ozgA1 GLN 169 HB2 0.01 0.04 0.29 -0.04 2.15 2.45 1ozgA1 GLN 169 HB3 0.01 -0.20 0.19 -0.04 2.02 1.98 1ozgA1 GLN 169 HG2 0.01 -0.01 -0.17 -0.04 2.40 2.19 1ozgA1 GLN 169 HG3 0.01 0.14 0.15 -0.04 2.39 2.66 1ozgA1 GLN 169 HE21 0.01 -0.03 -0.09 -0.04 6.97 6.81 1ozgA1 GLN 169 HE22 0.01 0.16 -0.03 -0.04 7.69 7.79 1ozgA1 ASP 170 H 0.01 -0.03 -0.06 -0.55 8.40 7.77 1ozgA1 ASP 170 HA 0.02 0.12 0.44 -0.75 4.63 4.46 1ozgA1 ASP 170 HB2 0.02 0.13 0.09 -0.04 2.71 2.91 1ozgA1 ASP 170 HB3 0.01 -0.03 0.15 -0.04 2.70 2.79 1ozgA1 VAL 171 H 0.01 0.15 -0.37 -0.55 8.24 7.48 1ozgA1 VAL 171 HA 0.01 0.11 0.43 -0.75 4.13 3.93 1ozgA1 VAL 171 HB -0.01 0.15 0.03 -0.04 2.12 2.25 1ozgA1 VAL 171 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 1ozgA1 VAL 171 HG23 -0.00 -0.01 -0.05 -0.04 0.95 0.84 1ozgA1 VAL 172 H 0.00 0.38 -0.12 -0.55 8.24 7.95 1ozgA1 VAL 172 HA -0.00 0.03 0.45 -0.75 4.13 3.85 1ozgA1 VAL 172 HB -0.01 -0.10 -0.04 -0.04 2.12 1.93 1ozgA1 VAL 172 HG13 -0.03 0.03 -0.12 -0.04 0.97 0.80 1ozgA1 VAL 172 HG23 0.01 0.03 0.02 -0.04 0.95 0.97 1ozgA1 ASP 173 H 0.03 0.38 -0.11 -0.55 8.40 8.15 1ozgA1 ASP 173 HA 0.05 0.03 0.62 -0.75 4.63 4.57 1ozgA1 ASP 173 HB2 0.04 -0.00 0.14 -0.04 2.71 2.85 1ozgA1 ASP 173 HB3 0.06 0.00 0.02 -0.04 2.70 2.74 1ozgA1 GLY 174 H 0.06 0.38 -0.08 -0.55 8.43 8.26 1ozgA1 GLY 174 HA2 0.08 0.08 0.55 -0.51 4.01 4.21 1ozgA1 GLY 174 HA3 0.05 0.02 0.39 -0.51 4.01 3.95 1ozgA1 PRO 175 HA 0.04 0.11 0.14 -0.51 4.44 4.22 1ozgA1 PRO 175 HB2 0.02 -0.01 0.01 -0.04 2.28 2.26 1ozgA1 PRO 175 HB3 -0.03 0.04 0.18 -0.04 2.02 2.17 1ozgA1 PRO 175 HG2 0.02 -0.04 0.05 -0.04 2.03 2.02 1ozgA1 PRO 175 HG3 0.00 -0.00 0.08 -0.04 2.03 2.07 1ozgA1 PRO 175 HD2 0.03 -0.02 0.26 -0.04 3.68 3.90 1ozgA1 PRO 175 HD3 0.01 0.16 0.25 -0.04 3.65 4.03 1ozgA1 VAL 176 H 0.16 0.54 0.21 -0.55 8.24 8.60 1ozgA1 VAL 176 HA 0.07 0.11 0.69 -0.75 4.13 4.25 1ozgA1 VAL 176 HB 0.04 0.02 -0.07 -0.04 2.12 2.07 1ozgA1 VAL 176 HG13 0.01 0.01 -0.26 -0.04 0.97 0.69 1ozgA1 VAL 176 HG23 0.04 -0.02 -0.25 -0.04 0.95 0.68 1ozgA1 SER 177 H 0.09 0.17 0.15 -0.55 8.46 8.32 1ozgA1 SER 177 HA 0.19 0.35 1.05 -0.75 4.49 5.33 1ozgA1 SER 177 HB2 0.06 -0.00 -0.02 -0.04 3.95 3.95 1ozgA1 SER 177 HB3 0.06 -0.06 0.12 -0.04 3.93 4.01 1ozgA1 GLY 178 H 0.28 0.60 0.30 -0.55 8.43 9.07 1ozgA1 GLY 178 HA2 0.12 -0.01 0.37 -0.51 4.01 3.98 1ozgA1 GLY 178 HA3 0.12 0.13 0.62 -0.51 4.01 4.37 1ozgA1 LYS 179 H 0.11 0.16 0.13 -0.55 8.42 8.26 1ozgA1 LYS 179 HA 0.33 0.26 0.92 -0.75 4.32 5.07 1ozgA1 LYS 179 HB2 0.10 0.18 -0.09 -0.04 1.87 2.02 1ozgA1 LYS 179 HB3 0.10 -0.14 -0.89 -0.04 1.79 0.81 1ozgA1 LYS 179 HG2 0.06 -0.14 -0.02 -0.04 1.46 1.32 1ozgA1 LYS 179 HG3 0.05 0.11 -0.34 -0.04 1.46 1.23 1ozgA1 LYS 179 HD2 0.04 0.14 -0.09 -0.04 1.69 1.73 1ozgA1 LYS 179 HD3 0.04 -0.14 -0.11 -0.04 1.68 1.43 1ozgA1 LYS 179 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.88 1ozgA1 LYS 179 HE3 0.02 0.05 -0.07 -0.04 2.99 2.95 1ozgA1 VAL 180 H 0.20 0.20 0.09 -0.55 8.24 8.18 1ozgA1 VAL 180 HA -0.03 -0.00 0.44 -0.75 4.13 3.78 1ozgA1 VAL 180 HB 0.07 0.03 0.03 -0.04 2.12 2.20 1ozgA1 VAL 180 HG13 -0.03 0.03 -0.25 -0.04 0.97 0.67 1ozgA1 VAL 180 HG23 0.16 0.00 -0.04 -0.04 0.95 1.03 1ozgA1 LEU 181 H -0.04 0.08 0.08 -0.55 8.37 7.94 1ozgA1 LEU 181 HA -0.00 0.14 0.56 -0.75 4.35 4.29 1ozgA1 LEU 181 HB2 -0.04 -0.02 0.06 -0.04 1.64 1.60 1ozgA1 LEU 181 HB3 -0.02 0.08 -0.07 -0.04 1.64 1.59 1ozgA1 LEU 181 HG -0.03 -0.10 -0.14 -0.04 1.64 1.34 1ozgA1 LEU 181 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.80 1ozgA1 LEU 181 HD23 0.00 0.01 -0.15 -0.04 0.89 0.71 1ozgA1 PRO 182 HA -0.03 0.02 0.33 -0.51 4.44 4.26 1ozgA1 PRO 182 HB2 -0.01 0.08 -0.09 -0.04 2.28 2.22 1ozgA1 PRO 182 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 1ozgA1 PRO 182 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 1ozgA1 PRO 182 HG3 -0.00 0.01 0.05 -0.04 2.03 2.05 1ozgA1 PRO 182 HD2 -0.00 -0.01 0.18 -0.04 3.68 3.81 1ozgA1 PRO 182 HD3 0.00 0.24 0.21 -0.04 3.65 4.06 1ozgA1 ALA 183 H -0.06 0.17 0.12 -0.55 8.40 8.09 1ozgA1 ALA 183 HA -0.06 -0.05 0.41 -0.75 4.34 3.89 1ozgA1 ALA 183 HB3 -0.09 0.03 0.05 -0.04 1.41 1.35 1ozgA1 SER 184 H -0.03 0.12 0.23 -0.55 8.46 8.24 1ozgA1 SER 184 HA -0.02 0.08 0.44 -0.75 4.49 4.25 1ozgA1 GLY 185 H -0.02 -0.03 -0.15 -0.55 8.43 7.68 1ozgA1 GLY 185 HA2 -0.00 0.03 0.24 -0.51 4.01 3.77 1ozgA1 GLY 185 HA3 -0.01 0.10 0.45 -0.51 4.01 4.04 1ozgA1 ALA 186 H -0.00 0.19 0.19 -0.55 8.40 8.23 1ozgA1 ALA 186 HA 0.00 0.17 0.86 -0.75 4.34 4.62 1ozgA1 ALA 186 HB3 0.00 0.00 0.09 -0.04 1.41 1.47 1ozgA1 PRO 187 HA 0.00 0.05 0.37 -0.51 4.44 4.36 1ozgA1 PRO 187 HB2 0.01 -0.03 -0.07 -0.04 2.28 2.15 1ozgA1 PRO 187 HB3 0.00 -0.00 0.03 -0.04 2.02 2.01 1ozgA1 PRO 187 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 1ozgA1 PRO 187 HG3 0.00 0.05 -0.01 -0.04 2.03 2.03 1ozgA1 PRO 187 HD2 0.01 0.05 0.20 -0.04 3.68 3.89 1ozgA1 PRO 187 HD3 0.00 0.32 0.27 -0.04 3.65 4.20 1ozgA1 GLN 188 H 0.00 0.11 0.10 -0.55 8.47 8.13 1ozgA1 GLN 188 HA 0.00 0.16 0.65 -0.75 4.36 4.42 1ozgA1 GLN 188 HB2 0.00 -0.05 0.22 -0.04 2.15 2.28 1ozgA1 GLN 188 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 1ozgA1 GLN 188 HG2 -0.00 0.09 0.01 -0.04 2.40 2.46 1ozgA1 GLN 188 HG3 -0.00 -0.00 0.07 -0.04 2.39 2.42 1ozgA1 GLN 188 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.92 1ozgA1 GLN 188 HE22 -0.00 0.00 0.03 -0.04 7.69 7.69 1ozgA1 MET 189 H 0.00 0.36 0.13 -0.55 8.47 8.41 1ozgA1 MET 189 HA 0.01 0.10 0.74 -0.75 4.52 4.61 1ozgA1 MET 189 HB2 0.01 0.05 -0.03 -0.04 2.15 2.14 1ozgA1 MET 189 HB3 0.01 -0.06 0.05 -0.04 2.03 1.98 1ozgA1 MET 189 HG2 0.01 0.09 -0.04 -0.04 2.63 2.65 1ozgA1 MET 189 HG3 0.01 -0.00 0.04 -0.04 2.56 2.57 1ozgA1 MET 189 HE3 0.01 0.01 -0.00 -0.04 2.10 2.08 1ozgA1 GLY 190 H 0.01 0.14 0.17 -0.55 8.43 8.19 1ozgA1 GLY 190 HA2 0.00 0.10 0.65 -0.51 4.01 4.25 1ozgA1 GLY 190 HA3 0.00 0.07 0.35 -0.51 4.01 3.92 1ozgA1 ALA 191 H 0.00 0.10 0.15 -0.55 8.40 8.10 1ozgA1 ALA 191 HA 0.00 0.01 0.40 -0.75 4.34 4.00 1ozgA1 ALA 191 HB3 0.00 -0.02 -0.08 -0.04 1.41 1.26 1ozgA1 ALA 192 H 0.01 0.01 -0.05 -0.55 8.40 7.82 1ozgA1 ALA 192 HA 0.01 0.28 0.35 -0.75 4.34 4.24 1ozgA1 ALA 192 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.33 1ozgA1 PRO 193 HA 0.01 0.11 0.50 -0.51 4.44 4.55 1ozgA1 PRO 193 HB2 0.01 -0.21 0.12 -0.04 2.28 2.16 1ozgA1 PRO 193 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 1ozgA1 PRO 193 HG2 0.01 0.07 0.14 -0.04 2.03 2.21 1ozgA1 PRO 193 HG3 0.01 0.12 0.12 -0.04 2.03 2.24 1ozgA1 PRO 193 HD2 0.02 0.05 0.25 -0.04 3.68 3.95 1ozgA1 PRO 193 HD3 0.02 0.26 0.28 -0.04 3.65 4.16 1ozgA1 ASP 194 H 0.01 0.20 0.18 -0.55 8.40 8.24 1ozgA1 ASP 194 HA 0.01 0.13 0.34 -0.75 4.63 4.35 1ozgA1 ASP 194 HB2 0.01 -0.03 0.08 -0.04 2.71 2.72 1ozgA1 ASP 194 HB3 0.01 0.07 0.04 -0.04 2.70 2.77 1ozgA1 ASP 195 H 0.01 0.07 -0.19 -0.55 8.40 7.74 1ozgA1 ASP 195 HA 0.01 0.11 0.41 -0.75 4.63 4.40 1ozgA1 ASP 195 HB2 0.01 -0.05 0.06 -0.04 2.71 2.68 1ozgA1 ASP 195 HB3 0.01 0.07 -0.04 -0.04 2.70 2.69 1ozgA1 ALA 196 H 0.01 0.08 -0.29 -0.55 8.40 7.65 1ozgA1 ALA 196 HA 0.02 0.06 0.37 -0.75 4.34 4.03 1ozgA1 ALA 196 HB3 0.02 0.04 0.06 -0.04 1.41 1.50 1ozgA1 ILE 197 H 0.01 0.53 -0.21 -0.55 8.25 8.03 1ozgA1 ILE 197 HA 0.02 0.02 0.31 -0.75 4.18 3.78 1ozgA1 ILE 197 HB 0.01 0.08 0.04 -0.04 1.89 1.98 1ozgA1 ILE 197 HG12 0.02 -0.07 -0.11 -0.04 1.49 1.28 1ozgA1 ILE 197 HG13 0.01 0.25 -0.27 -0.04 1.21 1.17 1ozgA1 ILE 197 HG23 0.02 -0.00 -0.22 -0.04 0.93 0.69 1ozgA1 ILE 197 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.70 1ozgA1 ASP 198 H 0.01 0.63 -0.11 -0.55 8.40 8.39 1ozgA1 ASP 198 HA 0.01 0.06 0.40 -0.75 4.63 4.34 1ozgA1 ASP 198 HB2 0.01 0.06 0.13 -0.04 2.71 2.87 1ozgA1 ASP 198 HB3 0.01 -0.03 0.02 -0.04 2.70 2.66 1ozgA1 GLN 199 H 0.01 0.50 -0.28 -0.55 8.47 8.16 1ozgA1 GLN 199 HA 0.01 0.01 0.40 -0.75 4.36 4.02 1ozgA1 GLN 199 HB2 0.01 -0.02 0.10 -0.04 2.15 2.20 1ozgA1 GLN 199 HB3 0.02 0.19 0.15 -0.04 2.02 2.33 1ozgA1 GLN 199 HG2 0.01 -0.00 -0.26 -0.04 2.40 2.11 1ozgA1 GLN 199 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 1ozgA1 GLN 199 HE21 0.01 0.00 -0.00 -0.04 6.97 6.94 1ozgA1 GLN 199 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1ozgA1 VAL 200 H 0.02 0.41 -0.36 -0.55 8.24 7.76 1ozgA1 VAL 200 HA 0.02 0.03 0.52 -0.75 4.13 3.96 1ozgA1 VAL 200 HB 0.03 0.16 0.10 -0.04 2.12 2.38 1ozgA1 VAL 200 HG13 0.05 -0.02 -0.14 -0.04 0.97 0.83 1ozgA1 VAL 200 HG23 0.04 0.04 -0.06 -0.04 0.95 0.92 1ozgA1 ALA 201 H 0.02 0.52 0.00 -0.55 8.40 8.40 1ozgA1 ALA 201 HA 0.02 0.05 0.43 -0.75 4.34 4.08 1ozgA1 ALA 201 HB3 0.01 0.08 0.14 -0.04 1.41 1.59 1ozgA1 LYS 202 H 0.01 0.52 -0.23 -0.55 8.42 8.17 1ozgA1 LYS 202 HA -0.00 0.05 0.44 -0.75 4.32 4.05 1ozgA1 LYS 202 HB2 0.01 0.11 0.09 -0.04 1.87 2.04 1ozgA1 LYS 202 HB3 0.00 -0.05 0.01 -0.04 1.79 1.71 1ozgA1 LYS 202 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.40 1ozgA1 LYS 202 HG3 0.00 0.19 0.07 -0.04 1.46 1.69 1ozgA1 LYS 202 HD2 0.00 -0.02 -0.09 -0.04 1.69 1.55 1ozgA1 LYS 202 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.59 1ozgA1 LYS 202 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1ozgA1 LYS 202 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 1ozgA1 LEU 203 H 0.01 0.26 -0.37 -0.55 8.37 7.73 1ozgA1 LEU 203 HA 0.01 0.03 0.47 -0.75 4.35 4.11 1ozgA1 LEU 203 HB2 0.01 0.13 0.17 -0.04 1.64 1.91 1ozgA1 LEU 203 HB3 0.01 -0.07 0.01 -0.04 1.64 1.55 1ozgA1 LEU 203 HG 0.01 0.33 0.13 -0.04 1.64 2.08 1ozgA1 LEU 203 HD13 0.02 -0.05 -0.07 -0.04 0.93 0.79 1ozgA1 LEU 203 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 1ozgA1 ILE 204 H 0.01 0.52 -0.20 -0.55 8.25 8.03 1ozgA1 ILE 204 HA -0.02 -0.03 0.39 -0.75 4.18 3.77 1ozgA1 ILE 204 HB 0.01 0.18 0.19 -0.04 1.89 2.22 1ozgA1 ILE 204 HG12 -0.03 -0.09 -0.03 -0.04 1.49 1.30 1ozgA1 ILE 204 HG13 0.02 0.19 0.04 -0.04 1.21 1.41 1ozgA1 ILE 204 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 1ozgA1 ILE 204 HD13 0.09 -0.02 -0.10 -0.04 0.88 0.80 1ozgA1 ALA 205 H -0.01 0.49 -0.13 -0.55 8.40 8.21 1ozgA1 ALA 205 HA -0.01 0.05 0.40 -0.75 4.34 4.03 1ozgA1 ALA 205 HB3 -0.02 -0.00 0.12 -0.04 1.41 1.46 1ozgA1 GLN 206 H 0.01 0.16 -0.80 -0.55 8.47 7.28 1ozgA1 GLN 206 HA 0.02 0.07 0.70 -0.75 4.36 4.39 1ozgA1 GLN 206 HB2 0.01 0.03 0.07 -0.04 2.15 2.21 1ozgA1 GLN 206 HB3 0.01 0.11 0.15 -0.04 2.02 2.24 1ozgA1 GLN 206 HG2 0.01 -0.03 -0.04 -0.04 2.40 2.29 1ozgA1 GLN 206 HG3 0.01 -0.07 0.03 -0.04 2.39 2.33 1ozgA1 GLN 206 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.88 1ozgA1 GLN 206 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1ozgA1 ALA 207 H 0.00 0.38 0.01 -0.55 8.40 8.24 1ozgA1 ALA 207 HA 0.00 -0.07 0.43 -0.75 4.34 3.95 1ozgA1 ALA 207 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.35 1ozgA1 LYS 208 H 0.00 0.01 0.22 -0.55 8.42 8.10 1ozgA1 LYS 208 HA 0.01 0.24 0.76 -0.75 4.32 4.58 1ozgA1 ASN 209 H -0.00 -0.06 0.03 -0.55 8.53 7.95 1ozgA1 ASN 209 HA -0.01 0.26 0.92 -0.75 4.76 5.17 1ozgA1 ASN 209 HB2 -0.00 -0.01 0.12 -0.04 2.88 2.94 1ozgA1 ASN 209 HB3 -0.00 0.05 0.05 -0.04 2.79 2.84 1ozgA1 ASN 209 HD21 -0.00 -0.09 -0.05 -0.04 7.03 6.84 1ozgA1 ASN 209 HD22 0.00 0.01 -0.08 -0.04 7.74 7.62 1ozgA1 PRO 210 HA -0.08 0.24 0.74 -0.51 4.44 4.82 1ozgA1 PRO 210 HB2 -0.21 0.01 -0.02 -0.04 2.28 2.02 1ozgA1 PRO 210 HB3 -0.08 -0.01 0.03 -0.04 2.02 1.92 1ozgA1 PRO 210 HG2 -0.07 0.00 -0.03 -0.04 2.03 1.90 1ozgA1 PRO 210 HG3 -0.04 0.16 -0.05 -0.04 2.03 2.07 1ozgA1 PRO 210 HD2 -0.02 0.17 -0.13 -0.04 3.68 3.66 1ozgA1 PRO 210 HD3 -0.02 0.10 -0.54 -0.04 3.65 3.15 1ozgA1 ILE 211 H -0.19 0.38 0.32 -0.55 8.25 8.22 1ozgA1 ILE 211 HA -0.17 0.21 0.51 -0.75 4.18 3.97 1ozgA1 ILE 211 HB -0.06 0.11 -0.27 -0.04 1.89 1.62 1ozgA1 ILE 211 HG12 -0.07 0.03 -0.39 -0.04 1.49 1.02 1ozgA1 ILE 211 HG13 -0.03 0.08 -0.27 -0.04 1.21 0.95 1ozgA1 ILE 211 HG23 -0.06 -0.02 -0.17 -0.04 0.93 0.63 1ozgA1 ILE 211 HD13 -0.07 -0.04 -0.24 -0.04 0.88 0.49 1ozgA1 PHE 212 H 0.01 0.72 0.24 -0.55 8.34 8.75 1ozgA1 PHE 212 HA -0.05 0.27 0.98 -0.75 4.62 5.07 1ozgA1 PHE 212 HB2 -0.04 0.06 0.17 -0.04 3.15 3.29 1ozgA1 PHE 212 HB3 -0.06 -0.05 -0.04 -0.04 3.06 2.88 1ozgA1 PHE 212 HD2 -0.02 0.15 -0.06 -0.04 7.28 7.30 1ozgA1 PHE 212 HE2 0.01 -0.04 -0.10 -0.04 7.38 7.21 1ozgA1 PHE 212 HZ 0.01 0.02 -0.11 -0.04 7.32 7.20 1ozgA1 LEU 213 H 0.02 0.58 0.28 -0.55 8.37 8.70 1ozgA1 LEU 213 HA -0.17 0.26 0.91 -0.75 4.35 4.60 1ozgA1 LEU 213 HB2 -0.47 0.04 -0.12 -0.04 1.64 1.04 1ozgA1 LEU 213 HB3 -0.36 -0.07 0.06 -0.04 1.64 1.23 1ozgA1 LEU 213 HG -0.58 -0.08 -0.34 -0.04 1.64 0.60 1ozgA1 LEU 213 HD13 -0.38 0.03 -0.18 -0.04 0.93 0.36 1ozgA1 LEU 213 HD23 -1.47 -0.00 -0.16 -0.04 0.89 -0.78 1ozgA1 LEU 214 H -0.07 0.69 0.38 -0.55 8.37 8.83 1ozgA1 LEU 214 HA -0.01 0.13 0.99 -0.75 4.35 4.71 1ozgA1 LEU 214 HB2 -0.02 -0.07 0.10 -0.04 1.64 1.61 1ozgA1 LEU 214 HB3 -0.03 0.08 0.02 -0.04 1.64 1.67 1ozgA1 LEU 214 HG -0.01 0.05 -0.12 -0.04 1.64 1.51 1ozgA1 LEU 214 HD13 -0.06 0.02 -0.15 -0.04 0.93 0.70 1ozgA1 LEU 214 HD23 -0.10 0.00 -0.16 -0.04 0.89 0.59 1ozgA1 GLY 215 H 0.06 0.68 0.22 -0.55 8.43 8.85 1ozgA1 GLY 215 HA2 0.13 0.05 0.81 -0.51 4.01 4.49 1ozgA1 GLY 215 HA3 0.20 -0.05 0.16 -0.51 4.01 3.81 1ozgA1 LEU 216 H 0.05 0.03 0.17 -0.55 8.37 8.07 1ozgA1 LEU 216 HA 0.01 0.29 0.34 -0.75 4.35 4.24 1ozgA1 LEU 216 HB2 0.01 -0.07 0.20 -0.04 1.64 1.74 1ozgA1 LEU 216 HB3 0.01 -0.07 0.25 -0.04 1.64 1.79 1ozgA1 LEU 216 HG 0.01 -0.00 -0.20 -0.04 1.64 1.40 1ozgA1 LEU 216 HD13 0.00 0.05 0.11 -0.04 0.93 1.05 1ozgA1 LEU 216 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1ozgA1 MET 217 H 0.03 0.29 0.12 -0.55 8.47 8.36 1ozgA1 MET 217 HA 0.00 0.17 0.48 -0.75 4.52 4.41 1ozgA1 MET 217 HB2 0.02 -0.18 0.22 -0.04 2.15 2.17 1ozgA1 MET 217 HB3 0.01 -0.04 0.18 -0.04 2.03 2.13 1ozgA1 MET 217 HG2 0.03 0.02 0.12 -0.04 2.63 2.76 1ozgA1 MET 217 HG3 0.03 -0.13 0.08 -0.04 2.56 2.50 1ozgA1 MET 217 HE3 0.01 -0.01 0.13 -0.04 2.10 2.19 1ozgA1 ALA 218 H 0.00 0.48 -0.34 -0.55 8.40 8.00 1ozgA1 ALA 218 HA -0.04 0.00 0.50 -0.75 4.34 4.05 1ozgA1 ALA 218 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 1ozgA1 SER 219 H -0.02 0.53 -0.06 -0.55 8.46 8.36 1ozgA1 SER 219 HA -0.04 0.14 0.70 -0.75 4.49 4.52 1ozgA1 SER 219 HB2 -0.04 -0.05 0.09 -0.04 3.95 3.91 1ozgA1 SER 219 HB3 -0.03 -0.17 0.12 -0.04 3.93 3.81 1ozgA1 GLN 220 H -0.02 0.13 -0.38 -0.55 8.47 7.64 1ozgA1 GLN 220 HA -0.02 0.22 0.49 -0.75 4.36 4.30 1ozgA1 GLN 220 HB2 -0.02 -0.07 0.13 -0.04 2.15 2.15 1ozgA1 GLN 220 HB3 -0.01 -0.03 0.13 -0.04 2.02 2.06 1ozgA1 GLN 220 HG2 -0.01 -0.08 0.19 -0.04 2.40 2.46 1ozgA1 GLN 220 HG3 -0.00 -0.04 0.15 -0.04 2.39 2.46 1ozgA1 GLN 220 HE21 -0.01 0.13 0.04 -0.04 6.97 7.09 1ozgA1 GLN 220 HE22 -0.00 -0.10 -0.15 -0.04 7.69 7.39 1ozgA1 PRO 221 HA -0.03 0.08 0.51 -0.51 4.44 4.49 1ozgA1 PRO 221 HB2 -0.02 -0.02 0.04 -0.04 2.28 2.24 1ozgA1 PRO 221 HB3 -0.02 0.14 0.17 -0.04 2.02 2.28 1ozgA1 PRO 221 HG2 -0.01 -0.11 0.10 -0.04 2.03 1.98 1ozgA1 PRO 221 HG3 -0.01 0.25 -0.06 -0.04 2.03 2.16 1ozgA1 PRO 221 HD2 -0.02 0.06 0.30 -0.04 3.68 3.98 1ozgA1 PRO 221 HD3 -0.02 0.33 0.27 -0.04 3.65 4.18 1ozgA1 GLU 222 H -0.02 0.21 -0.13 -0.55 8.60 8.11 1ozgA1 GLU 222 HA -0.02 0.12 0.50 -0.75 4.29 4.15 1ozgA1 GLU 222 HB2 -0.01 -0.06 0.15 -0.04 2.09 2.14 1ozgA1 GLU 222 HB3 -0.01 0.10 0.12 -0.04 1.99 2.17 1ozgA1 GLU 222 HG2 -0.01 -0.02 -0.21 -0.04 2.34 2.05 1ozgA1 GLU 222 HG3 -0.01 -0.06 0.00 -0.04 2.34 2.24 1ozgA1 ASN 223 H -0.03 0.53 -0.49 -0.55 8.53 7.99 1ozgA1 ASN 223 HA -0.03 0.03 0.90 -0.75 4.76 4.90 1ozgA1 ASN 223 HB2 -0.04 0.33 0.02 -0.04 2.88 3.15 1ozgA1 ASN 223 HB3 -0.05 -0.10 0.10 -0.04 2.79 2.70 1ozgA1 ASN 223 HD21 -0.01 -0.11 0.06 -0.04 7.03 6.92 1ozgA1 ASN 223 HD22 -0.02 0.41 0.15 -0.04 7.74 8.24 1ozgA1 SER 224 H -0.04 0.38 -0.18 -0.55 8.46 8.09 1ozgA1 SER 224 HA -0.06 0.13 0.41 -0.75 4.49 4.22 1ozgA1 SER 224 HB2 -0.04 0.12 0.16 -0.04 3.95 4.15 1ozgA1 SER 224 HB3 -0.03 0.02 0.19 -0.04 3.93 4.07 1ozgA1 LYS 225 H -0.03 0.19 -0.11 -0.55 8.42 7.90 1ozgA1 LYS 225 HA -0.03 0.11 0.44 -0.75 4.32 4.09 1ozgA1 ALA 226 H -0.04 0.11 -0.26 -0.55 8.40 7.66 1ozgA1 ALA 226 HA -0.04 0.06 0.39 -0.75 4.34 3.99 1ozgA1 ALA 226 HB3 -0.05 0.01 0.09 -0.04 1.41 1.43 1ozgA1 LEU 227 H -0.08 0.60 -0.13 -0.55 8.37 8.22 1ozgA1 LEU 227 HA -0.18 -0.04 0.36 -0.75 4.35 3.74 1ozgA1 LEU 227 HB2 -0.12 0.03 0.12 -0.04 1.64 1.62 1ozgA1 LEU 227 HB3 -0.11 0.16 0.15 -0.04 1.64 1.80 1ozgA1 LEU 227 HG -0.21 -0.02 -0.25 -0.04 1.64 1.13 1ozgA1 LEU 227 HD13 -0.28 -0.04 -0.02 -0.04 0.93 0.55 1ozgA1 LEU 227 HD23 -0.12 0.04 -0.07 -0.04 0.89 0.70 1ozgA1 ARG 228 H -0.08 0.52 -0.15 -0.55 8.46 8.19 1ozgA1 ARG 228 HA -0.11 0.03 0.41 -0.75 4.34 3.91 1ozgA1 ARG 228 HB2 -0.06 0.14 0.17 -0.04 1.90 2.11 1ozgA1 ARG 228 HB3 -0.04 0.06 0.16 -0.04 1.80 1.95 1ozgA1 ARG 228 HG2 -0.01 -0.05 -0.12 -0.04 1.67 1.46 1ozgA1 ARG 228 HG3 -0.03 0.00 0.06 -0.04 1.67 1.66 1ozgA1 ARG 228 HD2 -0.03 0.04 0.01 -0.04 3.22 3.21 1ozgA1 ARG 228 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.14 1ozgA1 ARG 229 H -0.05 0.49 -0.20 -0.55 8.46 8.15 1ozgA1 ARG 229 HA 0.00 0.01 0.42 -0.75 4.34 4.01 1ozgA1 ARG 229 HB2 -0.01 -0.00 0.11 -0.04 1.90 1.95 1ozgA1 ARG 229 HB3 -0.03 0.12 0.17 -0.04 1.80 2.02 1ozgA1 ARG 229 HG2 -0.00 0.02 -0.25 -0.04 1.67 1.39 1ozgA1 ARG 229 HG3 0.00 -0.03 0.01 -0.04 1.67 1.62 1ozgA1 ARG 229 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.12 1ozgA1 ARG 229 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.12 1ozgA1 LEU 230 H -0.08 0.53 -0.16 -0.55 8.37 8.12 1ozgA1 LEU 230 HA -0.00 0.05 0.49 -0.75 4.35 4.13 1ozgA1 LEU 230 HB2 -0.09 0.05 0.08 -0.04 1.64 1.63 1ozgA1 LEU 230 HB3 -0.20 0.10 0.12 -0.04 1.64 1.61 1ozgA1 LEU 230 HG -0.16 -0.01 -0.23 -0.04 1.64 1.19 1ozgA1 LEU 230 HD13 0.07 -0.00 -0.03 -0.04 0.93 0.94 1ozgA1 LEU 230 HD23 -0.30 -0.02 -0.06 -0.04 0.89 0.46 1ozgA1 LEU 231 H -0.13 0.56 -0.12 -0.55 8.37 8.14 1ozgA1 LEU 231 HA 0.02 -0.01 0.53 -0.75 4.35 4.14 1ozgA1 LEU 231 HB2 -0.28 0.13 0.13 -0.04 1.64 1.59 1ozgA1 LEU 231 HB3 -0.77 -0.06 -0.01 -0.04 1.64 0.76 1ozgA1 LEU 231 HG -0.36 0.15 0.04 -0.04 1.64 1.42 1ozgA1 LEU 231 HD13 -0.54 -0.02 -0.11 -0.04 0.93 0.21 1ozgA1 LEU 231 HD23 -0.36 -0.02 -0.07 -0.04 0.89 0.39 1ozgA1 GLU 232 H 0.04 0.50 -0.11 -0.55 8.60 8.49 1ozgA1 GLU 232 HA 0.30 0.02 0.43 -0.75 4.29 4.29 1ozgA1 GLU 232 HB2 0.10 0.02 0.12 -0.04 2.09 2.28 1ozgA1 GLU 232 HB3 0.08 0.08 0.14 -0.04 1.99 2.24 1ozgA1 GLU 232 HG2 0.11 0.03 -0.22 -0.04 2.34 2.22 1ozgA1 GLU 232 HG3 0.18 -0.04 0.04 -0.04 2.34 2.48 1ozgA1 THR 233 H 0.10 0.34 -0.25 -0.55 8.28 7.93 1ozgA1 THR 233 HA 0.08 0.04 0.44 -0.75 4.39 4.20 1ozgA1 THR 233 HB 0.07 -0.02 0.16 -0.04 4.32 4.49 1ozgA1 THR 233 HG23 0.04 0.04 -0.08 -0.04 1.22 1.18 1ozgA1 SER 234 H 0.17 0.41 -0.13 -0.55 8.46 8.37 1ozgA1 SER 234 HA 0.15 0.20 0.57 -0.75 4.49 4.65 1ozgA1 SER 234 HB2 0.20 -0.06 0.01 -0.04 3.95 4.06 1ozgA1 SER 234 HB3 0.20 0.02 0.09 -0.04 3.93 4.19 1ozgA1 HIS 235 H 0.37 0.61 0.03 -0.55 8.41 8.88 1ozgA1 HIS 235 HA 0.36 0.08 0.31 -0.75 4.63 4.63 1ozgA1 HIS 235 HB2 0.11 0.06 -0.35 -0.04 3.26 3.04 1ozgA1 HIS 235 HB3 0.07 -0.03 0.28 -0.04 3.20 3.47 1ozgA1 HIS 235 HD2 -0.02 -0.05 0.02 -0.04 6.97 6.88 1ozgA1 HIS 235 HE1 0.09 -0.03 0.06 -0.04 7.75 7.83 1ozgA1 ILE 236 H 0.35 0.02 -0.20 -0.55 8.25 7.88 1ozgA1 ILE 236 HA 0.11 0.16 0.55 -0.75 4.18 4.24 1ozgA1 ILE 236 HB 0.19 -0.07 -0.02 -0.04 1.89 1.94 1ozgA1 ILE 236 HG12 -0.02 0.06 -0.10 -0.04 1.49 1.40 1ozgA1 ILE 236 HG13 0.12 0.02 -0.23 -0.04 1.21 1.08 1ozgA1 ILE 236 HG23 -0.38 0.07 -0.32 -0.04 0.93 0.27 1ozgA1 ILE 236 HD13 -0.11 -0.01 -0.09 -0.04 0.88 0.62 1ozgA1 PRO 237 HA 0.23 0.17 0.44 -0.51 4.44 4.77 1ozgA1 PRO 237 HB2 0.01 -0.05 0.06 -0.04 2.28 2.25 1ozgA1 PRO 237 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1ozgA1 PRO 237 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.06 1ozgA1 PRO 237 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 1ozgA1 PRO 237 HD2 -0.01 0.37 0.22 -0.04 3.68 4.21 1ozgA1 PRO 237 HD3 0.05 0.17 0.26 -0.04 3.65 4.09 1ozgA1 VAL 238 H 0.20 0.54 0.30 -0.55 8.24 8.73 1ozgA1 VAL 238 HA 0.12 0.25 1.03 -0.75 4.13 4.78 1ozgA1 VAL 238 HB 0.27 -0.08 -0.03 -0.04 2.12 2.24 1ozgA1 VAL 238 HG13 0.08 -0.02 -0.24 -0.04 0.97 0.75 1ozgA1 VAL 238 HG23 0.09 0.05 -0.23 -0.04 0.95 0.82 1ozgA1 THR 239 H -0.03 0.74 0.39 -0.55 8.28 8.83 1ozgA1 THR 239 HA -0.32 0.15 0.80 -0.75 4.39 4.27 1ozgA1 THR 239 HB -0.17 -0.02 -0.11 -0.04 4.32 3.98 1ozgA1 THR 239 HG23 -0.20 0.03 -0.14 -0.04 1.22 0.86 1ozgA1 SER 240 H -0.14 0.38 0.25 -0.55 8.46 8.40 1ozgA1 SER 240 HA -0.08 0.13 1.10 -0.75 4.49 4.89 1ozgA1 SER 240 HB2 0.03 -0.02 -0.12 -0.04 3.95 3.80 1ozgA1 SER 240 HB3 -0.01 0.07 -0.07 -0.04 3.93 3.88 1ozgA1 THR 241 H -0.05 0.59 0.27 -0.55 8.28 8.54 1ozgA1 THR 241 HA -0.17 0.30 0.64 -0.75 4.39 4.41 1ozgA1 THR 241 HB 0.10 0.09 0.20 -0.04 4.32 4.67 1ozgA1 THR 241 HG23 0.18 0.03 -0.07 -0.04 1.22 1.32 1ozgA1 TYR 242 H 0.12 0.29 0.22 -0.55 8.29 8.37 1ozgA1 TYR 242 HA 0.02 0.15 0.53 -0.75 4.56 4.50 1ozgA1 TYR 242 HB2 0.01 0.06 0.15 -0.04 3.06 3.24 1ozgA1 TYR 242 HB3 0.03 -0.06 0.08 -0.04 2.98 2.99 1ozgA1 TYR 242 HD2 -0.02 0.04 0.01 -0.04 7.15 7.14 1ozgA1 TYR 242 HE2 -0.03 -0.06 -0.20 -0.04 6.85 6.52 1ozgA1 GLN 243 H 0.09 0.13 -0.12 -0.55 8.47 8.02 1ozgA1 GLN 243 HA 0.05 0.12 0.49 -0.75 4.36 4.26 1ozgA1 GLN 243 HB2 0.05 -0.13 0.11 -0.04 2.15 2.14 1ozgA1 GLN 243 HB3 0.03 0.15 0.21 -0.04 2.02 2.37 1ozgA1 GLN 243 HG2 0.05 0.03 0.08 -0.04 2.40 2.52 1ozgA1 GLN 243 HG3 0.07 -0.09 0.11 -0.04 2.39 2.43 1ozgA1 GLN 243 HE21 0.00 0.08 -0.01 -0.04 6.97 6.99 1ozgA1 GLN 243 HE22 0.02 0.15 0.02 -0.04 7.69 7.84 1ozgA1 ALA 244 H 0.00 0.21 -0.95 -0.55 8.40 7.11 1ozgA1 ALA 244 HA -0.02 0.24 0.63 -0.75 4.34 4.43 1ozgA1 ALA 244 HB3 -0.01 0.02 -0.30 -0.04 1.41 1.07 1ozgA1 ALA 245 H -0.00 0.43 -0.10 -0.55 8.40 8.18 1ozgA1 ALA 245 HA -0.06 0.04 0.33 -0.75 4.34 3.89 1ozgA1 ALA 245 HB3 0.04 -0.04 0.15 -0.04 1.41 1.52 1ozgA1 GLY 246 H -0.03 0.05 -0.43 -0.55 8.43 7.47 1ozgA1 GLY 246 HA2 -0.05 0.15 0.56 -0.51 4.01 4.16 1ozgA1 GLY 246 HA3 -0.05 0.02 0.26 -0.51 4.01 3.73 1ozgA1 ALA 247 H -0.05 0.41 -0.22 -0.55 8.40 8.00 1ozgA1 ALA 247 HA -0.06 0.12 0.40 -0.75 4.34 4.04 1ozgA1 ALA 247 HB3 -0.05 -0.02 -0.03 -0.04 1.41 1.26 1ozgA1 VAL 248 H -0.11 0.27 -0.18 -0.55 8.24 7.67 1ozgA1 VAL 248 HA -0.15 0.19 0.66 -0.75 4.13 4.06 1ozgA1 VAL 248 HB -0.04 -0.09 -0.16 -0.04 2.12 1.79 1ozgA1 VAL 248 HG13 -0.15 -0.01 -0.16 -0.04 0.97 0.60 1ozgA1 VAL 248 HG23 -0.15 -0.00 -0.32 -0.04 0.95 0.44 1ozgA1 ASN 249 H -0.26 0.21 0.10 -0.55 8.53 8.03 1ozgA1 ASN 249 HA -0.96 0.17 0.72 -0.75 4.76 3.93 1ozgA1 ASN 249 HB2 -0.18 0.15 -0.22 -0.04 2.88 2.59 1ozgA1 ASN 249 HB3 -0.13 -0.08 -0.05 -0.04 2.79 2.49 1ozgA1 ASN 249 HD21 0.05 0.26 0.07 -0.04 7.03 7.36 1ozgA1 ASN 249 HD22 -0.01 0.03 -0.00 -0.04 7.74 7.72 1ozgA1 GLN 250 H -0.17 0.20 0.15 -0.55 8.47 8.11 1ozgA1 GLN 250 HA 0.18 0.12 0.40 -0.75 4.36 4.30 1ozgA1 GLN 250 HB2 0.30 -0.10 0.16 -0.04 2.15 2.47 1ozgA1 GLN 250 HB3 0.17 0.20 0.17 -0.04 2.02 2.52 1ozgA1 GLN 250 HG2 0.17 -0.01 -0.02 -0.04 2.40 2.51 1ozgA1 GLN 250 HG3 0.11 0.02 -0.13 -0.04 2.39 2.36 1ozgA1 GLN 250 HE21 0.06 0.12 0.06 -0.04 6.97 7.16 1ozgA1 GLN 250 HE22 0.06 -0.03 0.04 -0.04 7.69 7.72 1ozgA1 ASP 251 H -0.01 0.12 -0.21 -0.55 8.40 7.76 1ozgA1 ASP 251 HA 0.03 0.12 0.44 -0.75 4.63 4.47 1ozgA1 ASP 251 HB2 0.01 0.01 0.04 -0.04 2.71 2.73 1ozgA1 ASP 251 HB3 0.02 0.02 0.03 -0.04 2.70 2.73 1ozgA1 ASN 252 H -0.01 0.31 -0.38 -0.55 8.53 7.91 1ozgA1 ASN 252 HA 0.03 0.24 0.98 -0.75 4.76 5.26 1ozgA1 ASN 252 HB2 0.01 0.01 0.12 -0.04 2.88 2.99 1ozgA1 ASN 252 HB3 -0.01 0.02 -0.08 -0.04 2.79 2.69 1ozgA1 ASN 252 HD21 -0.12 -0.12 -0.01 -0.04 7.03 6.74 1ozgA1 ASN 252 HD22 -0.05 0.10 -0.07 -0.04 7.74 7.68 1ozgA1 PHE 253 H 0.10 0.33 -0.13 -0.55 8.34 8.08 1ozgA1 PHE 253 HA -0.04 0.11 0.65 -0.75 4.62 4.59 1ozgA1 PHE 253 HB2 -0.03 0.09 -0.26 -0.04 3.15 2.91 1ozgA1 PHE 253 HB3 0.04 -0.05 0.02 -0.04 3.06 3.04 1ozgA1 PHE 253 HD2 0.02 0.03 -0.16 -0.04 7.28 7.13 1ozgA1 PHE 253 HE2 -0.08 0.12 -0.20 -0.04 7.38 7.18 1ozgA1 PHE 253 HZ -0.01 0.06 -0.23 -0.04 7.32 7.11 1ozgA1 SER 254 H -0.33 0.20 0.06 -0.55 8.46 7.84 1ozgA1 SER 254 HA -0.08 0.16 0.40 -0.75 4.49 4.21 1ozgA1 SER 254 HB2 -0.11 0.00 0.11 -0.04 3.95 3.91 1ozgA1 SER 254 HB3 -0.12 0.01 0.10 -0.04 3.93 3.88 1ozgA1 ARG 255 H -1.09 0.05 -0.48 -0.55 8.46 6.39 1ozgA1 ARG 255 HA -0.13 0.23 0.83 -0.75 4.34 4.52 1ozgA1 ARG 255 HB2 -0.55 0.05 -0.16 -0.04 1.90 1.21 1ozgA1 ARG 255 HB3 -0.06 -0.06 0.06 -0.04 1.80 1.71 1ozgA1 ARG 255 HG2 -0.16 0.02 -0.16 -0.04 1.67 1.34 1ozgA1 ARG 255 HG3 -0.44 -0.13 -0.24 -0.04 1.67 0.82 1ozgA1 ARG 255 HD2 -0.14 0.15 -0.08 -0.04 3.22 3.11 1ozgA1 ARG 255 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.10 1ozgA1 PHE 256 H 0.17 0.41 -0.30 -0.55 8.34 8.08 1ozgA1 PHE 256 HA 0.20 0.10 0.57 -0.75 4.62 4.73 1ozgA1 PHE 256 HB2 0.21 0.10 -0.04 -0.04 3.15 3.37 1ozgA1 PHE 256 HB3 0.07 0.04 0.04 -0.04 3.06 3.17 1ozgA1 PHE 256 HD2 0.05 0.05 -0.16 -0.04 7.28 7.19 1ozgA1 PHE 256 HE2 0.00 -0.01 -0.13 -0.04 7.38 7.20 1ozgA1 PHE 256 HZ -0.04 0.02 -0.20 -0.04 7.32 7.05 1ozgA1 ALA 257 H -0.61 0.82 0.42 -0.55 8.40 8.48 1ozgA1 ALA 257 HA -0.25 0.23 0.93 -0.75 4.34 4.49 1ozgA1 ALA 257 HB3 -0.18 -0.04 -0.09 -0.04 1.41 1.06 1ozgA1 GLY 258 H -2.24 0.11 -0.10 -0.55 8.43 5.66 1ozgA1 GLY 258 HA2 -0.16 0.04 0.34 -0.51 4.01 3.72 1ozgA1 GLY 258 HA3 -0.24 0.12 0.70 -0.51 4.01 4.08 1ozgA1 ARG 259 H -0.01 0.13 0.19 -0.55 8.46 8.23 1ozgA1 ARG 259 HA -0.22 0.25 0.90 -0.75 4.34 4.52 1ozgA1 ARG 259 HB2 -0.23 -0.05 0.14 -0.04 1.90 1.72 1ozgA1 ARG 259 HB3 -1.04 -0.04 -0.06 -0.04 1.80 0.61 1ozgA1 ARG 259 HG2 -0.33 0.05 -0.18 -0.04 1.67 1.17 1ozgA1 ARG 259 HG3 0.05 -0.02 -0.08 -0.04 1.67 1.57 1ozgA1 ARG 259 HD2 -0.09 -0.08 0.03 -0.04 3.22 3.04 1ozgA1 ARG 259 HD3 0.00 0.23 0.11 -0.04 3.22 3.52 1ozgA1 VAL 260 H -0.32 0.63 0.23 -0.55 8.24 8.23 1ozgA1 VAL 260 HA -0.19 0.11 1.06 -0.75 4.13 4.35 1ozgA1 VAL 260 HB -0.42 0.03 -0.10 -0.04 2.12 1.59 1ozgA1 VAL 260 HG13 -0.12 0.02 -0.27 -0.04 0.97 0.56 1ozgA1 VAL 260 HG23 -0.32 0.02 -0.19 -0.04 0.95 0.42 1ozgA1 GLY 261 H -0.23 0.13 0.17 -0.55 8.43 7.95 1ozgA1 GLY 261 HA2 -0.34 0.05 0.30 -0.51 4.01 3.51 1ozgA1 GLY 261 HA3 -0.16 0.22 0.93 -0.51 4.01 4.48 1ozgA1 LEU 262 H -0.07 -0.01 0.12 -0.55 8.37 7.86 1ozgA1 LEU 262 HA -0.22 0.25 1.10 -0.75 4.35 4.72 1ozgA1 LEU 262 HB2 -0.39 0.01 -0.17 -0.04 1.64 1.05 1ozgA1 LEU 262 HB3 -0.52 0.01 0.04 -0.04 1.64 1.13 1ozgA1 LEU 262 HG -1.26 0.01 -0.17 -0.04 1.64 0.18 1ozgA1 LEU 262 HD13 -0.35 -0.01 0.05 -0.04 0.93 0.58 1ozgA1 LEU 262 HD23 -0.50 -0.01 -0.07 -0.04 0.89 0.27 1ozgA1 PHE 263 H -0.18 0.04 0.22 -0.55 8.34 7.87 1ozgA1 PHE 263 HA -0.19 0.32 0.99 -0.75 4.62 4.98 1ozgA1 PHE 263 HB2 -0.12 -0.05 0.13 -0.04 3.15 3.07 1ozgA1 PHE 263 HB3 -0.12 0.10 0.11 -0.04 3.06 3.11 1ozgA1 PHE 263 HD2 -0.05 0.08 -0.07 -0.04 7.28 7.19 1ozgA1 PHE 263 HE2 -0.03 0.03 -0.20 -0.04 7.38 7.14 1ozgA1 PHE 263 HZ -0.05 0.09 -0.06 -0.04 7.32 7.26 1ozgA1 ASN 264 H -0.01 0.84 0.18 -0.55 8.53 9.00 1ozgA1 ASN 264 HA -0.14 0.10 0.61 -0.75 4.76 4.57 1ozgA1 ASN 264 HB2 0.16 -0.01 0.11 -0.04 2.88 3.10 1ozgA1 ASN 264 HB3 0.17 -0.00 -0.23 -0.04 2.79 2.69 1ozgA1 ASN 264 HD21 0.04 0.12 -0.17 -0.04 7.03 6.98 1ozgA1 ASN 264 HD22 0.06 0.51 -0.35 -0.04 7.74 7.91 1ozgA1 ASN 265 H 0.02 0.04 -0.38 -0.55 8.53 7.67 1ozgA1 ASN 265 HA 0.03 0.24 0.77 -0.75 4.76 5.05 1ozgA1 ASN 265 HB2 -0.02 0.00 0.16 -0.04 2.88 2.98 1ozgA1 ASN 265 HB3 0.01 0.09 -0.12 -0.04 2.79 2.73 1ozgA1 ASN 265 HD21 -0.09 -0.00 0.00 -0.04 7.03 6.91 1ozgA1 ASN 265 HD22 -0.04 0.03 -0.01 -0.04 7.74 7.69 1ozgA1 GLN 266 H 0.02 0.17 -0.07 -0.55 8.47 8.04 1ozgA1 GLN 266 HA -0.06 0.17 0.66 -0.75 4.36 4.37 1ozgA1 GLN 266 HB2 -0.01 -0.05 0.13 -0.04 2.15 2.19 1ozgA1 GLN 266 HB3 -0.07 0.04 0.03 -0.04 2.02 1.98 1ozgA1 GLN 266 HG2 0.04 -0.10 0.02 -0.04 2.40 2.32 1ozgA1 GLN 266 HG3 0.02 0.10 0.17 -0.04 2.39 2.63 1ozgA1 GLN 266 HE21 0.00 -0.04 0.14 -0.04 6.97 7.03 1ozgA1 GLN 266 HE22 0.04 0.54 0.20 -0.04 7.69 8.43 1ozgA1 ALA 267 H -0.09 0.26 0.25 -0.55 8.40 8.26 1ozgA1 ALA 267 HA -0.04 0.06 0.39 -0.75 4.34 3.99 1ozgA1 ALA 267 HB3 -0.09 0.04 0.11 -0.04 1.41 1.44 1ozgA1 GLY 268 H -0.13 0.40 -0.16 -0.55 8.43 8.00 1ozgA1 GLY 268 HA2 -0.11 0.07 0.26 -0.51 4.01 3.72 1ozgA1 GLY 268 HA3 -0.14 0.07 0.13 -0.51 4.01 3.55 1ozgA1 ASP 269 H 0.00 0.18 -0.35 -0.55 8.40 7.69 1ozgA1 ASP 269 HA 0.13 0.05 0.39 -0.75 4.63 4.44 1ozgA1 ASP 269 HB2 0.10 0.12 0.07 -0.04 2.71 2.96 1ozgA1 ASP 269 HB3 0.17 0.08 -0.05 -0.04 2.70 2.86 1ozgA1 ARG 270 H 0.02 0.37 -0.17 -0.55 8.46 8.13 1ozgA1 ARG 270 HA 0.05 0.08 0.44 -0.75 4.34 4.15 1ozgA1 ARG 270 HB2 0.00 0.08 0.09 -0.04 1.90 2.03 1ozgA1 ARG 270 HB3 0.01 -0.03 0.01 -0.04 1.80 1.75 1ozgA1 ARG 270 HG2 0.04 -0.01 -0.07 -0.04 1.67 1.58 1ozgA1 ARG 270 HG3 0.01 0.09 -0.12 -0.04 1.67 1.61 1ozgA1 ARG 270 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1ozgA1 ARG 270 HD3 0.02 0.01 -0.06 -0.04 3.22 3.14 1ozgA1 LEU 271 H -0.00 0.59 -0.17 -0.55 8.37 8.24 1ozgA1 LEU 271 HA 0.00 0.02 0.44 -0.75 4.35 4.06 1ozgA1 LEU 271 HB2 -0.04 0.07 0.02 -0.04 1.64 1.66 1ozgA1 LEU 271 HB3 -0.02 0.02 -0.09 -0.04 1.64 1.50 1ozgA1 LEU 271 HG -0.03 0.07 -0.03 -0.04 1.64 1.61 1ozgA1 LEU 271 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1ozgA1 LEU 271 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.83 1ozgA1 LEU 272 H 0.03 0.46 -0.23 -0.55 8.37 8.08 1ozgA1 LEU 272 HA 0.05 0.01 0.35 -0.75 4.35 4.01 1ozgA1 LEU 272 HB2 0.13 0.10 0.13 -0.04 1.64 1.96 1ozgA1 LEU 272 HB3 0.31 -0.01 -0.11 -0.04 1.64 1.79 1ozgA1 LEU 272 HG -0.10 0.10 -0.06 -0.04 1.64 1.54 1ozgA1 LEU 272 HD13 -0.30 -0.05 -0.20 -0.04 0.93 0.34 1ozgA1 LEU 272 HD23 -0.25 -0.02 -0.16 -0.04 0.89 0.42 1ozgA1 GLN 273 H 0.10 0.41 -0.23 -0.55 8.47 8.19 1ozgA1 GLN 273 HA 0.10 0.04 0.42 -0.75 4.36 4.16 1ozgA1 GLN 273 HB2 0.06 0.06 0.15 -0.04 2.15 2.39 1ozgA1 GLN 273 HB3 0.05 -0.07 0.01 -0.04 2.02 1.97 1ozgA1 GLN 273 HG2 0.07 -0.04 0.03 -0.04 2.40 2.42 1ozgA1 GLN 273 HG3 0.13 0.03 0.10 -0.04 2.39 2.61 1ozgA1 GLN 273 HE21 0.10 -0.10 -0.08 -0.04 6.97 6.85 1ozgA1 GLN 273 HE22 0.14 0.06 0.03 -0.04 7.69 7.89 1ozgA1 LEU 274 H 0.04 0.21 -0.48 -0.55 8.37 7.59 1ozgA1 LEU 274 HA 0.02 0.03 0.53 -0.75 4.35 4.18 1ozgA1 LEU 274 HB2 0.01 -0.03 0.05 -0.04 1.64 1.63 1ozgA1 LEU 274 HB3 0.01 0.06 0.14 -0.04 1.64 1.82 1ozgA1 LEU 274 HG 0.01 0.02 -0.23 -0.04 1.64 1.40 1ozgA1 LEU 274 HD13 0.01 -0.02 0.02 -0.04 0.93 0.89 1ozgA1 LEU 274 HD23 -0.00 -0.05 -0.10 -0.04 0.89 0.70 1ozgA1 ALA 275 H 0.04 0.39 -0.21 -0.55 8.40 8.08 1ozgA1 ALA 275 HA 0.01 0.15 0.44 -0.75 4.34 4.18 1ozgA1 ALA 275 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.38 1ozgA1 ASP 276 H 0.00 0.21 0.21 -0.55 8.40 8.28 1ozgA1 ASP 276 HA 0.02 0.27 0.79 -0.75 4.63 4.95 1ozgA1 ASP 276 HB2 0.01 0.01 0.20 -0.04 2.71 2.89 1ozgA1 ASP 276 HB3 0.01 0.09 0.10 -0.04 2.70 2.86 1ozgA1 LEU 277 H 0.00 0.18 0.02 -0.55 8.37 8.02 1ozgA1 LEU 277 HA 0.02 0.22 0.69 -0.75 4.35 4.53 1ozgA1 LEU 277 HB2 -0.01 0.09 -0.09 -0.04 1.64 1.60 1ozgA1 LEU 277 HB3 -0.03 -0.08 0.01 -0.04 1.64 1.49 1ozgA1 LEU 277 HG -0.05 -0.05 -0.38 -0.04 1.64 1.12 1ozgA1 LEU 277 HD13 0.01 0.05 -0.09 -0.04 0.93 0.87 1ozgA1 LEU 277 HD23 -0.03 0.02 -0.22 -0.04 0.89 0.62 1ozgA1 VAL 278 H 0.05 0.69 0.21 -0.55 8.24 8.65 1ozgA1 VAL 278 HA -0.02 0.30 1.10 -0.75 4.13 4.75 1ozgA1 VAL 278 HB 0.20 -0.06 0.06 -0.04 2.12 2.28 1ozgA1 VAL 278 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.68 1ozgA1 VAL 278 HG23 0.15 0.00 -0.19 -0.04 0.95 0.87 1ozgA1 ILE 279 H -0.05 0.73 0.32 -0.55 8.25 8.70 1ozgA1 ILE 279 HA 0.10 0.16 1.10 -0.75 4.18 4.79 1ozgA1 ILE 279 HB 0.13 0.02 0.10 -0.04 1.89 2.11 1ozgA1 ILE 279 HG12 0.05 -0.02 -0.15 -0.04 1.49 1.32 1ozgA1 ILE 279 HG13 -0.06 -0.02 -0.32 -0.04 1.21 0.76 1ozgA1 ILE 279 HG23 0.23 -0.02 -0.20 -0.04 0.93 0.91 1ozgA1 ILE 279 HD13 0.02 0.01 -0.12 -0.04 0.88 0.74 1ozgA1 CYS 280 H 0.16 0.70 0.34 -0.55 8.50 9.16 1ozgA1 CYS 280 HA 0.02 0.25 0.92 -0.75 4.58 5.01 1ozgA1 CYS 280 HB2 0.40 -0.04 0.21 -0.04 2.97 3.51 1ozgA1 CYS 280 HB3 0.26 -0.08 0.02 -0.04 2.97 3.13 1ozgA1 ILE 281 H 0.05 0.62 0.37 -0.55 8.25 8.74 1ozgA1 ILE 281 HA -0.00 0.32 1.18 -0.75 4.18 4.92 1ozgA1 ILE 281 HB -0.04 -0.02 0.15 -0.04 1.89 1.94 1ozgA1 ILE 281 HG12 -0.00 0.03 -0.21 -0.04 1.49 1.26 1ozgA1 ILE 281 HG13 0.06 0.02 -0.41 -0.04 1.21 0.84 1ozgA1 ILE 281 HG23 -0.06 -0.00 -0.11 -0.04 0.93 0.71 1ozgA1 ILE 281 HD13 -0.30 0.01 -0.10 -0.04 0.88 0.45 1ozgA1 GLY 282 H -0.02 0.91 0.42 -0.55 8.43 9.19 1ozgA1 GLY 282 HA2 0.03 0.02 0.41 -0.51 4.01 3.96 1ozgA1 GLY 282 HA3 0.03 -0.03 0.37 -0.51 4.01 3.87 1ozgA1 TYR 283 H 0.21 0.14 -0.34 -0.55 8.29 7.75 1ozgA1 TYR 283 HA 0.04 0.02 0.74 -0.75 4.56 4.60 1ozgA1 TYR 283 HB2 0.04 0.07 -0.19 -0.04 3.06 2.94 1ozgA1 TYR 283 HB3 0.16 -0.01 -0.11 -0.04 2.98 2.98 1ozgA1 TYR 283 HD2 0.07 -0.03 -0.19 -0.04 7.15 6.95 1ozgA1 TYR 283 HE2 -0.16 -0.00 -0.18 -0.04 6.85 6.47 1ozgA1 SER 284 H -0.57 0.19 0.18 -0.55 8.46 7.72 1ozgA1 SER 284 HA -0.31 0.24 0.78 -0.75 4.49 4.45 1ozgA1 SER 284 HB2 -0.14 0.13 -0.06 -0.04 3.95 3.84 1ozgA1 SER 284 HB3 -0.22 -0.04 0.13 -0.04 3.93 3.76 1ozgA1 PRO 285 HA -0.27 0.13 0.33 -0.51 4.44 4.12 1ozgA1 PRO 285 HB2 -0.13 0.06 0.01 -0.04 2.28 2.18 1ozgA1 PRO 285 HB3 -0.11 0.00 0.05 -0.04 2.02 1.93 1ozgA1 PRO 285 HG2 -0.05 0.27 0.01 -0.04 2.03 2.22 1ozgA1 PRO 285 HG3 -0.77 0.03 -0.01 -0.04 2.03 1.24 1ozgA1 PRO 285 HD2 -0.21 0.14 0.20 -0.04 3.68 3.78 1ozgA1 PRO 285 HD3 -0.39 0.15 0.13 -0.04 3.65 3.51 1ozgA1 VAL 286 H -0.24 0.08 -0.50 -0.55 8.24 7.03 1ozgA1 VAL 286 HA -0.05 0.08 0.39 -0.75 4.13 3.79 1ozgA1 VAL 286 HB -0.07 0.04 0.06 -0.04 2.12 2.11 1ozgA1 VAL 286 HG13 -0.15 0.00 0.00 -0.04 0.97 0.78 1ozgA1 VAL 286 HG23 -0.13 0.00 -0.11 -0.04 0.95 0.67 1ozgA1 GLU 287 H -0.16 0.61 -0.13 -0.55 8.60 8.38 1ozgA1 GLU 287 HA 0.06 0.07 0.55 -0.75 4.29 4.22 1ozgA1 GLU 287 HB2 0.08 0.10 0.14 -0.04 2.09 2.36 1ozgA1 GLU 287 HB3 0.13 -0.15 0.16 -0.04 1.99 2.10 1ozgA1 GLU 287 HG2 0.01 0.07 0.10 -0.04 2.34 2.48 1ozgA1 GLU 287 HG3 -0.11 0.03 0.16 -0.04 2.34 2.38 1ozgA1 TYR 288 H 0.19 0.32 -0.47 -0.55 8.29 7.78 1ozgA1 TYR 288 HA 0.15 0.01 0.44 -0.75 4.56 4.41 1ozgA1 TYR 288 HB2 0.17 0.17 -0.12 -0.04 3.06 3.24 1ozgA1 TYR 288 HB3 0.30 -0.07 -0.14 -0.04 2.98 3.03 1ozgA1 TYR 288 HD2 0.01 -0.01 -0.07 -0.04 7.15 7.04 1ozgA1 TYR 288 HE2 0.14 0.02 -0.15 -0.04 6.85 6.82 1ozgA1 GLU 289 H 0.12 0.12 0.07 -0.55 8.60 8.38 1ozgA1 GLU 289 HA -0.02 0.15 0.41 -0.75 4.29 4.08 1ozgA1 GLU 289 HB2 -0.02 0.08 0.15 -0.04 2.09 2.26 1ozgA1 GLU 289 HB3 -0.08 0.01 0.16 -0.04 1.99 2.04 1ozgA1 GLU 289 HG2 -0.08 0.10 -0.00 -0.04 2.34 2.31 1ozgA1 GLU 289 HG3 -0.15 -0.30 -0.17 -0.04 2.34 1.68 1ozgA1 PRO 290 HA -0.78 0.06 0.44 -0.51 4.44 3.64 1ozgA1 PRO 290 HB2 -0.19 -0.11 -0.07 -0.04 2.28 1.87 1ozgA1 PRO 290 HB3 -0.31 0.26 0.07 -0.04 2.02 2.01 1ozgA1 PRO 290 HG2 -0.02 -0.01 -0.02 -0.04 2.03 1.94 1ozgA1 PRO 290 HG3 0.16 0.07 0.08 -0.04 2.03 2.30 1ozgA1 PRO 290 HD2 -0.06 0.01 0.18 -0.04 3.68 3.77 1ozgA1 PRO 290 HD3 0.03 0.36 0.18 -0.04 3.65 4.17 1ozgA1 ALA 291 H -0.20 0.05 -0.37 -0.55 8.40 7.34 1ozgA1 ALA 291 HA -0.23 0.15 0.38 -0.75 4.34 3.89 1ozgA1 ALA 291 HB3 -0.12 -0.01 0.00 -0.04 1.41 1.24 1ozgA1 MET 292 H -0.26 0.37 -0.34 -0.55 8.47 7.69 1ozgA1 MET 292 HA -0.12 0.06 0.35 -0.75 4.52 4.06 1ozgA1 MET 292 HB2 -0.50 0.16 -0.01 -0.04 2.15 1.77 1ozgA1 MET 292 HB3 -0.06 -0.05 -0.04 -0.04 2.03 1.83 1ozgA1 MET 292 HG2 -0.18 -0.09 0.02 -0.04 2.63 2.35 1ozgA1 MET 292 HG3 -0.08 -0.06 -0.00 -0.04 2.56 2.37 1ozgA1 MET 292 HE3 -0.63 -0.01 -0.04 -0.04 2.10 1.38 1ozgA1 TRP 293 H -0.46 0.13 -0.31 -0.55 7.97 6.79 1ozgA1 TRP 293 HA -0.01 0.26 0.95 -0.75 4.62 5.07 1ozgA1 TRP 293 HB2 0.03 -0.02 -0.09 -0.04 3.23 3.11 1ozgA1 TRP 293 HB3 0.07 -0.05 -0.22 -0.04 3.23 2.98 1ozgA1 TRP 293 HD1 -0.68 0.00 -0.23 -0.04 7.22 6.27 1ozgA1 TRP 293 HE1 -0.03 0.14 -0.16 -0.04 10.20 10.11 1ozgA1 TRP 293 HE3 0.01 0.02 -0.39 -0.04 7.59 7.19 1ozgA1 TRP 293 HZ2 0.03 -0.05 -0.08 -0.04 7.44 7.30 1ozgA1 TRP 293 HZ3 0.04 -0.01 -0.13 -0.04 7.13 7.00 1ozgA1 TRP 293 HH2 0.23 -0.04 -0.10 -0.04 7.19 7.25 1ozgA1 ASN 294 H -1.22 0.55 0.18 -0.55 8.53 7.49 1ozgA1 ASN 294 HA -0.30 0.01 0.52 -0.75 4.76 4.24 1ozgA1 ASN 294 HB2 -1.72 -0.04 0.20 -0.04 2.88 1.28 1ozgA1 ASN 294 HB3 -0.59 0.01 0.21 -0.04 2.79 2.38 1ozgA1 ASN 294 HD21 -0.12 -0.10 -0.13 -0.04 7.03 6.64 1ozgA1 ASN 294 HD22 -0.28 0.37 0.05 -0.04 7.74 7.84 1ozgA1 SER 295 H -0.02 0.22 0.23 -0.55 8.46 8.34 1ozgA1 SER 295 HA -0.07 0.19 0.68 -0.75 4.49 4.54 1ozgA1 SER 295 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.04 1ozgA1 SER 295 HB3 0.00 0.08 0.04 -0.04 3.93 4.02 1ozgA1 GLY 296 H -0.08 0.05 -0.19 -0.55 8.43 7.66 1ozgA1 GLY 296 HA2 -0.04 0.02 0.27 -0.51 4.01 3.75 1ozgA1 GLY 296 HA3 -0.05 0.08 0.31 -0.51 4.01 3.84 1ozgA1 ASN 297 H -0.00 0.00 -0.61 -0.55 8.53 7.38 1ozgA1 ASN 297 HA -0.00 0.12 0.67 -0.75 4.76 4.79 1ozgA1 ASN 297 HB2 0.01 0.09 0.00 -0.04 2.88 2.94 1ozgA1 ASN 297 HB3 0.01 -0.02 0.09 -0.04 2.79 2.83 1ozgA1 ASN 297 HD21 -0.00 -0.06 0.03 -0.04 7.03 6.96 1ozgA1 ASN 297 HD22 0.01 0.03 0.03 -0.04 7.74 7.76 1ozgA1 ALA 298 H 0.03 -0.08 -0.22 -0.55 8.40 7.57 1ozgA1 ALA 298 HA 0.02 0.27 0.89 -0.75 4.34 4.77 1ozgA1 ALA 298 HB3 0.06 0.13 -0.48 -0.04 1.41 1.08 1ozgA1 THR 299 H 0.02 0.63 0.12 -0.55 8.28 8.50 1ozgA1 THR 299 HA 0.01 0.06 0.52 -0.75 4.39 4.23 1ozgA1 THR 299 HB 0.02 -0.02 0.19 -0.04 4.32 4.47 1ozgA1 THR 299 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.09 1ozgA1 LEU 300 H 0.02 0.14 0.21 -0.55 8.37 8.19 1ozgA1 LEU 300 HA 0.09 0.33 1.10 -0.75 4.35 5.12 1ozgA1 LEU 300 HB2 0.06 0.09 -0.08 -0.04 1.64 1.67 1ozgA1 LEU 300 HB3 -0.01 -0.06 0.15 -0.04 1.64 1.68 1ozgA1 LEU 300 HG 0.03 -0.06 -0.39 -0.04 1.64 1.18 1ozgA1 LEU 300 HD13 0.36 0.05 -0.05 -0.04 0.93 1.25 1ozgA1 LEU 300 HD23 -0.27 -0.01 -0.30 -0.04 0.89 0.28 1ozgA1 VAL 301 H 0.09 0.83 0.44 -0.55 8.24 9.05 1ozgA1 VAL 301 HA 0.08 0.20 1.11 -0.75 4.13 4.76 1ozgA1 VAL 301 HB 0.08 -0.02 0.15 -0.04 2.12 2.29 1ozgA1 VAL 301 HG13 0.07 -0.01 -0.16 -0.04 0.97 0.83 1ozgA1 VAL 301 HG23 0.04 0.01 -0.16 -0.04 0.95 0.81 1ozgA1 HIS 302 H 0.16 0.70 0.42 -0.55 8.41 9.14 1ozgA1 HIS 302 HA 0.19 0.15 1.03 -0.75 4.63 5.24 1ozgA1 HIS 302 HB2 0.07 -0.00 -0.03 -0.04 3.26 3.27 1ozgA1 HIS 302 HB3 0.06 -0.03 0.23 -0.04 3.20 3.42 1ozgA1 HIS 302 HD2 0.10 -0.10 -0.14 -0.04 6.97 6.78 1ozgA1 HIS 302 HE1 0.27 0.32 -0.02 -0.04 7.75 8.27 1ozgA1 ILE 303 H -0.13 0.64 0.29 -0.55 8.25 8.51 1ozgA1 ILE 303 HA -0.08 0.31 1.09 -0.75 4.18 4.74 1ozgA1 ILE 303 HB -0.02 0.06 0.24 -0.04 1.89 2.13 1ozgA1 ILE 303 HG12 0.02 -0.01 -0.09 -0.04 1.49 1.37 1ozgA1 ILE 303 HG13 0.04 -0.08 -0.37 -0.04 1.21 0.76 1ozgA1 ILE 303 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 1ozgA1 ILE 303 HD13 0.05 0.01 -0.14 -0.04 0.88 0.76 1ozgA1 ASP 304 H -0.09 0.63 0.31 -0.55 8.40 8.70 1ozgA1 ASP 304 HA -0.04 0.02 0.55 -0.75 4.63 4.41 1ozgA1 ASP 304 HB2 -0.16 0.02 -0.15 -0.04 2.71 2.38 1ozgA1 ASP 304 HB3 0.03 0.26 -0.07 -0.04 2.70 2.88 1ozgA1 VAL 305 H 0.03 0.18 0.18 -0.55 8.24 8.08 1ozgA1 VAL 305 HA 0.03 0.21 0.66 -0.75 4.13 4.27 1ozgA1 VAL 305 HB 0.03 0.00 0.19 -0.04 2.12 2.30 1ozgA1 VAL 305 HG13 0.01 0.00 0.13 -0.04 0.97 1.08 1ozgA1 VAL 305 HG23 0.05 0.03 -0.10 -0.04 0.95 0.88 1ozgA1 LEU 306 H 0.10 0.07 -0.57 -0.55 8.37 7.43 1ozgA1 LEU 306 HA 0.07 0.16 0.67 -0.75 4.35 4.49 1ozgA1 LEU 306 HB2 0.18 -0.04 -0.08 -0.04 1.64 1.66 1ozgA1 LEU 306 HB3 0.10 0.10 0.02 -0.04 1.64 1.82 1ozgA1 LEU 306 HG 0.08 -0.14 -0.58 -0.04 1.64 0.96 1ozgA1 LEU 306 HD13 0.13 -0.02 -0.04 -0.04 0.93 0.97 1ozgA1 LEU 306 HD23 0.06 0.04 0.08 -0.04 0.89 1.02 1ozgA1 PRO 307 HA 0.15 0.00 0.37 -0.51 4.44 4.44 1ozgA1 PRO 307 HB2 -0.03 0.10 0.03 -0.04 2.28 2.33 1ozgA1 PRO 307 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 1ozgA1 PRO 307 HG2 -0.09 0.06 -0.01 -0.04 2.03 1.95 1ozgA1 PRO 307 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 1ozgA1 PRO 307 HD2 0.02 0.12 0.20 -0.04 3.68 3.98 1ozgA1 PRO 307 HD3 0.03 0.11 0.11 -0.04 3.65 3.86 1ozgA1 ALA 308 H -0.05 0.05 0.12 -0.55 8.40 7.98 1ozgA1 ALA 308 HA 0.01 0.16 0.53 -0.75 4.34 4.28 1ozgA1 ALA 308 HB3 -0.49 0.00 0.02 -0.04 1.41 0.90 1ozgA1 TYR 309 H 0.35 0.14 0.08 -0.55 8.29 8.32 1ozgA1 TYR 309 HA 0.02 0.14 0.68 -0.75 4.56 4.64 1ozgA1 TYR 309 HB2 -0.00 -0.09 0.24 -0.04 3.06 3.17 1ozgA1 TYR 309 HB3 0.01 0.05 0.19 -0.04 2.98 3.18 1ozgA1 TYR 309 HD2 0.01 -0.03 0.04 -0.04 7.15 7.13 1ozgA1 TYR 309 HE2 0.03 0.02 -0.02 -0.04 6.85 6.83 1ozgA1 GLU 310 H 0.03 0.26 -0.28 -0.55 8.60 8.07 1ozgA1 GLU 310 HA 0.13 0.32 0.38 -0.75 4.29 4.37 1ozgA1 GLU 310 HB2 0.01 -0.06 -0.00 -0.04 2.09 1.99 1ozgA1 GLU 310 HB3 -0.00 -0.01 0.14 -0.04 1.99 2.07 1ozgA1 GLU 310 HG2 -0.07 -0.01 0.08 -0.04 2.34 2.31 1ozgA1 GLU 310 HG3 -0.03 0.07 0.05 -0.04 2.34 2.38 1ozgA1 GLU 311 H 0.05 0.47 0.14 -0.55 8.60 8.71 1ozgA1 GLU 311 HA 0.03 0.07 0.35 -0.75 4.29 3.97 1ozgA1 GLU 311 HB2 0.02 -0.13 0.16 -0.04 2.09 2.10 1ozgA1 GLU 311 HB3 0.06 0.39 0.08 -0.04 1.99 2.48 1ozgA1 GLU 311 HG2 0.15 0.11 -0.23 -0.04 2.34 2.33 1ozgA1 GLU 311 HG3 0.06 -0.27 -0.36 -0.04 2.34 1.73 1ozgA1 ARG 312 H -0.01 0.17 0.10 -0.55 8.46 8.17 1ozgA1 ARG 312 HA -0.02 0.08 0.31 -0.75 4.34 3.96 1ozgA1 ARG 312 HB2 -0.03 0.01 0.13 -0.04 1.90 1.97 1ozgA1 ARG 312 HB3 -0.04 -0.07 0.10 -0.04 1.80 1.75 1ozgA1 ARG 312 HG2 -0.06 0.07 -0.34 -0.04 1.67 1.31 1ozgA1 ARG 312 HG3 -0.04 0.01 0.00 -0.04 1.67 1.61 1ozgA1 ARG 312 HD2 -0.05 -0.01 -0.05 -0.04 3.22 3.06 1ozgA1 ARG 312 HD3 -0.04 0.04 -0.04 -0.04 3.22 3.13 1ozgA1 ASN 313 H -0.04 0.02 -0.28 -0.55 8.53 7.68 1ozgA1 ASN 313 HA -0.11 0.28 0.80 -0.75 4.76 4.98 1ozgA1 ASN 313 HB2 -0.16 -0.15 -0.12 -0.04 2.88 2.40 1ozgA1 ASN 313 HB3 -0.29 0.15 -0.04 -0.04 2.79 2.57 1ozgA1 ASN 313 HD21 -0.10 0.05 -0.05 -0.04 7.03 6.89 1ozgA1 ASN 313 HD22 -0.12 -0.12 -0.06 -0.04 7.74 7.41 1ozgA1 TYR 314 H 0.03 0.69 -0.49 -0.55 8.29 7.96 1ozgA1 TYR 314 HA -0.04 0.11 0.48 -0.75 4.56 4.36 1ozgA1 TYR 314 HB2 0.01 0.00 -0.30 -0.04 3.06 2.73 1ozgA1 TYR 314 HB3 0.02 -0.02 0.03 -0.04 2.98 2.97 1ozgA1 TYR 314 HD2 0.12 0.07 -0.08 -0.04 7.15 7.21 1ozgA1 TYR 314 HE2 0.25 -0.02 -0.10 -0.04 6.85 6.93 1ozgA1 THR 315 H -0.14 0.23 -0.13 -0.55 8.28 7.69 1ozgA1 THR 315 HA -0.13 0.12 0.86 -0.75 4.39 4.48 1ozgA1 THR 315 HB -0.06 0.05 0.06 -0.04 4.32 4.33 1ozgA1 THR 315 HG23 -0.04 0.02 -0.13 -0.04 1.22 1.03 1ozgA1 PRO 316 HA -0.12 0.03 0.38 -0.51 4.44 4.22 1ozgA1 PRO 316 HB2 -0.06 -0.02 -0.12 -0.04 2.28 2.03 1ozgA1 PRO 316 HB3 -0.00 0.09 -0.03 -0.04 2.02 2.03 1ozgA1 PRO 316 HG2 -0.35 -0.03 -0.04 -0.04 2.03 1.57 1ozgA1 PRO 316 HG3 -0.63 0.04 -0.13 -0.04 2.03 1.27 1ozgA1 PRO 316 HD2 -0.22 0.08 0.07 -0.04 3.68 3.57 1ozgA1 PRO 316 HD3 -0.59 0.18 -0.44 -0.04 3.65 2.76 1ozgA1 ASP 317 H -0.01 0.60 0.43 -0.55 8.40 8.87 1ozgA1 ASP 317 HA -0.02 0.14 0.74 -0.75 4.63 4.74 1ozgA1 ASP 317 HB2 0.01 0.01 0.16 -0.04 2.71 2.85 1ozgA1 ASP 317 HB3 -0.00 -0.01 0.11 -0.04 2.70 2.75 1ozgA1 VAL 318 H 0.02 0.37 0.26 -0.55 8.24 8.35 1ozgA1 VAL 318 HA 0.02 0.17 0.79 -0.75 4.13 4.35 1ozgA1 VAL 318 HB 0.04 -0.06 0.06 -0.04 2.12 2.12 1ozgA1 VAL 318 HG13 0.03 0.00 -0.14 -0.04 0.97 0.82 1ozgA1 VAL 318 HG23 0.02 0.01 -0.22 -0.04 0.95 0.72 1ozgA1 GLU 319 H 0.04 0.24 0.10 -0.55 8.60 8.44 1ozgA1 GLU 319 HA 0.14 0.23 1.11 -0.75 4.29 5.02 1ozgA1 GLU 319 HB2 0.06 0.01 0.13 -0.04 2.09 2.24 1ozgA1 GLU 319 HB3 0.13 -0.01 -0.02 -0.04 1.99 2.05 1ozgA1 GLU 319 HG2 0.16 0.01 0.02 -0.04 2.34 2.49 1ozgA1 GLU 319 HG3 0.03 0.02 -0.30 -0.04 2.34 2.05 1ozgA1 LEU 320 H 0.07 0.95 0.30 -0.55 8.37 9.14 1ozgA1 LEU 320 HA 0.04 0.11 0.88 -0.75 4.35 4.62 1ozgA1 LEU 320 HB2 0.02 -0.02 0.21 -0.04 1.64 1.81 1ozgA1 LEU 320 HB3 0.02 -0.06 0.00 -0.04 1.64 1.57 1ozgA1 LEU 320 HG 0.05 0.00 -0.22 -0.04 1.64 1.43 1ozgA1 LEU 320 HD13 0.03 0.01 -0.15 -0.04 0.93 0.78 1ozgA1 LEU 320 HD23 0.03 0.04 -0.31 -0.04 0.89 0.61 1ozgA1 VAL 321 H 0.04 0.21 0.04 -0.55 8.24 7.99 1ozgA1 VAL 321 HA 0.04 0.37 0.80 -0.75 4.13 4.58 1ozgA1 VAL 321 HB 0.04 -0.02 0.03 -0.04 2.12 2.13 1ozgA1 VAL 321 HG13 0.05 -0.00 -0.31 -0.04 0.97 0.66 1ozgA1 VAL 321 HG23 0.10 0.01 -0.28 -0.04 0.95 0.74 1ozgA1 GLY 322 H 0.02 0.51 0.27 -0.55 8.43 8.68 1ozgA1 GLY 322 HA2 0.02 0.04 0.22 -0.51 4.01 3.78 1ozgA1 GLY 322 HA3 0.01 0.19 0.54 -0.51 4.01 4.25 1ozgA1 ASP 323 H 0.01 0.50 -0.28 -0.55 8.40 8.08 1ozgA1 ASP 323 HA 0.00 0.09 0.43 -0.75 4.63 4.40 1ozgA1 ASP 323 HB2 0.00 0.32 -0.06 -0.04 2.71 2.93 1ozgA1 ASP 323 HB3 -0.00 -0.15 -0.03 -0.04 2.70 2.48 1ozgA1 ILE 324 H -0.01 0.24 0.20 -0.55 8.25 8.14 1ozgA1 ILE 324 HA -0.02 0.06 0.25 -0.75 4.18 3.72 1ozgA1 ILE 324 HB -0.02 0.03 0.11 -0.04 1.89 1.98 1ozgA1 ILE 324 HG12 -0.02 -0.02 -0.11 -0.04 1.49 1.30 1ozgA1 ILE 324 HG13 -0.00 0.08 0.06 -0.04 1.21 1.30 1ozgA1 ILE 324 HG23 -0.04 0.03 -0.18 -0.04 0.93 0.70 1ozgA1 ILE 324 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.85 1ozgA1 ALA 325 H -0.02 0.15 -0.11 -0.55 8.40 7.87 1ozgA1 ALA 325 HA -0.03 0.08 0.42 -0.75 4.34 4.05 1ozgA1 ALA 325 HB3 -0.02 0.05 0.10 -0.04 1.41 1.50 1ozgA1 GLY 326 H -0.01 0.07 -0.29 -0.55 8.43 7.66 1ozgA1 GLY 326 HA2 -0.01 0.09 0.39 -0.51 4.01 3.97 1ozgA1 GLY 326 HA3 -0.01 0.02 0.29 -0.51 4.01 3.81 1ozgA1 THR 327 H -0.01 0.66 -0.11 -0.55 8.28 8.27 1ozgA1 THR 327 HA 0.00 0.00 0.38 -0.75 4.39 4.02 1ozgA1 THR 327 HB -0.01 0.14 0.03 -0.04 4.32 4.44 1ozgA1 THR 327 HG23 0.01 0.01 -0.16 -0.04 1.22 1.03 1ozgA1 LEU 328 H -0.03 0.65 -0.15 -0.55 8.37 8.30 1ozgA1 LEU 328 HA -0.03 0.02 0.35 -0.75 4.35 3.93 1ozgA1 LEU 328 HB2 -0.05 0.04 0.05 -0.04 1.64 1.64 1ozgA1 LEU 328 HB3 -0.08 0.03 -0.11 -0.04 1.64 1.44 1ozgA1 LEU 328 HG -0.06 0.20 -0.02 -0.04 1.64 1.72 1ozgA1 LEU 328 HD13 -0.13 -0.01 -0.12 -0.04 0.93 0.63 1ozgA1 LEU 328 HD23 -0.08 -0.03 -0.10 -0.04 0.89 0.64 1ozgA1 ASN 329 H -0.02 0.49 -0.22 -0.55 8.53 8.23 1ozgA1 ASN 329 HA -0.02 0.07 0.44 -0.75 4.76 4.49 1ozgA1 ASN 329 HB2 -0.01 0.07 0.18 -0.04 2.88 3.09 1ozgA1 ASN 329 HB3 -0.01 -0.03 -0.02 -0.04 2.79 2.69 1ozgA1 ASN 329 HD21 -0.02 -0.09 -0.06 -0.04 7.03 6.82 1ozgA1 ASN 329 HD22 -0.01 -0.06 -0.16 -0.04 7.74 7.46 1ozgA1 LYS 330 H -0.00 0.49 -0.12 -0.55 8.42 8.23 1ozgA1 LYS 330 HA 0.00 0.03 0.36 -0.75 4.32 3.97 1ozgA1 LYS 330 HB2 0.00 0.08 0.11 -0.04 1.87 2.02 1ozgA1 LYS 330 HB3 0.01 -0.06 -0.05 -0.04 1.79 1.65 1ozgA1 LYS 330 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 1ozgA1 LYS 330 HG3 -0.00 0.20 0.07 -0.04 1.46 1.69 1ozgA1 LYS 330 HD2 0.00 -0.01 -0.11 -0.04 1.69 1.54 1ozgA1 LYS 330 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.54 1ozgA1 LYS 330 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.87 1ozgA1 LYS 330 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1ozgA1 LEU 331 H 0.01 0.52 -0.20 -0.55 8.37 8.15 1ozgA1 LEU 331 HA 0.02 -0.01 0.30 -0.75 4.35 3.91 1ozgA1 LEU 331 HB2 0.03 0.01 0.05 -0.04 1.64 1.68 1ozgA1 LEU 331 HB3 0.02 0.10 0.07 -0.04 1.64 1.80 1ozgA1 LEU 331 HG 0.08 0.05 -0.22 -0.04 1.64 1.51 1ozgA1 LEU 331 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.83 1ozgA1 LEU 331 HD23 0.10 -0.02 -0.12 -0.04 0.89 0.82 1ozgA1 ALA 332 H 0.01 0.51 -0.23 -0.55 8.40 8.14 1ozgA1 ALA 332 HA 0.03 0.03 0.35 -0.75 4.34 4.00 1ozgA1 ALA 332 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 1ozgA1 GLN 333 H 0.01 0.33 -0.48 -0.55 8.47 7.78 1ozgA1 GLN 333 HA 0.01 0.08 0.48 -0.75 4.36 4.17 1ozgA1 GLN 333 HB2 0.00 0.13 0.07 -0.04 2.15 2.31 1ozgA1 GLN 333 HB3 0.00 -0.10 0.12 -0.04 2.02 2.00 1ozgA1 GLN 333 HG2 0.00 -0.04 -0.01 -0.04 2.40 2.32 1ozgA1 GLN 333 HG3 0.00 0.38 0.07 -0.04 2.39 2.79 1ozgA1 GLN 333 HE21 0.00 -0.07 -0.03 -0.04 6.97 6.83 1ozgA1 GLN 333 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 1ozgA1 ASN 334 H 0.01 0.55 -0.55 -0.55 8.53 7.99 1ozgA1 ASN 334 HA -0.01 0.12 0.81 -0.75 4.76 4.93 1ozgA1 ASN 334 HB2 0.01 0.10 0.08 -0.04 2.88 3.02 1ozgA1 ASN 334 HB3 -0.00 -0.11 0.18 -0.04 2.79 2.82 1ozgA1 ASN 334 HD21 0.00 -0.12 -0.11 -0.04 7.03 6.76 1ozgA1 ASN 334 HD22 0.01 0.22 -0.15 -0.04 7.74 7.78 1ozgA1 ILE 335 H -0.00 0.38 -0.34 -0.55 8.25 7.74 1ozgA1 ILE 335 HA -0.04 0.07 0.87 -0.75 4.18 4.32 1ozgA1 ILE 335 HB 0.02 0.15 0.10 -0.04 1.89 2.12 1ozgA1 ILE 335 HG12 0.02 -0.01 -0.09 -0.04 1.49 1.38 1ozgA1 ILE 335 HG13 0.03 0.18 -0.21 -0.04 1.21 1.17 1ozgA1 ILE 335 HG23 0.02 -0.03 -0.24 -0.04 0.93 0.65 1ozgA1 ILE 335 HD13 0.10 -0.03 -0.10 -0.04 0.88 0.81 1ozgA1 ASP 336 H -0.15 0.14 0.05 -0.55 8.40 7.89 1ozgA1 ASP 336 HA -0.05 0.07 0.41 -0.75 4.63 4.30 1ozgA1 ASP 336 HB2 -0.35 0.00 0.11 -0.04 2.71 2.43 1ozgA1 ASP 336 HB3 -0.09 -0.03 -0.02 -0.04 2.70 2.52 1ozgA1 HIS 337 H -0.39 0.16 -0.01 -0.55 8.41 7.62 1ozgA1 HIS 337 HA -0.00 0.17 0.66 -0.75 4.63 4.71 1ozgA1 HIS 337 HB2 -0.01 -0.02 0.12 -0.04 3.26 3.32 1ozgA1 HIS 337 HB3 -0.00 0.01 -0.11 -0.04 3.20 3.06 1ozgA1 HIS 337 HD2 0.00 -0.05 -0.09 -0.04 6.97 6.79 1ozgA1 HIS 337 HE1 0.01 0.05 -0.06 -0.04 7.75 7.71 1ozgA1 ARG 338 H 0.10 0.01 0.13 -0.55 8.46 8.15 1ozgA1 ARG 338 HA 0.12 0.29 0.62 -0.75 4.34 4.62 1ozgA1 ARG 338 HB2 -0.07 -0.14 0.05 -0.04 1.90 1.70 1ozgA1 ARG 338 HB3 -0.06 0.06 -0.04 -0.04 1.80 1.71 1ozgA1 ARG 338 HG2 -0.07 0.16 -0.30 -0.04 1.67 1.42 1ozgA1 ARG 338 HG3 -0.05 -0.07 0.01 -0.04 1.67 1.52 1ozgA1 ARG 338 HD2 -0.25 -0.12 0.01 -0.04 3.22 2.81 1ozgA1 ARG 338 HD3 -0.96 -0.05 -0.03 -0.04 3.22 2.14 1ozgA1 LEU 339 H 0.15 0.67 0.25 -0.55 8.37 8.89 1ozgA1 LEU 339 HA 0.10 0.03 0.42 -0.75 4.35 4.14 1ozgA1 LEU 339 HB2 0.08 0.00 0.01 -0.04 1.64 1.70 1ozgA1 LEU 339 HB3 0.11 0.12 -0.03 -0.04 1.64 1.80 1ozgA1 LEU 339 HG 0.04 -0.13 -0.69 -0.04 1.64 0.82 1ozgA1 LEU 339 HD13 0.03 0.00 -0.05 -0.04 0.93 0.87 1ozgA1 LEU 339 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.83 1ozgA1 VAL 340 H 0.01 0.21 0.13 -0.55 8.24 8.04 1ozgA1 VAL 340 HA -0.00 0.08 0.77 -0.75 4.13 4.22 1ozgA1 VAL 340 HB -0.03 -0.01 0.20 -0.04 2.12 2.24 1ozgA1 VAL 340 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.86 1ozgA1 VAL 340 HG23 -0.08 0.02 -0.01 -0.04 0.95 0.84 1ozgA1 LEU 341 H 0.01 0.16 0.04 -0.55 8.37 8.03 1ozgA1 LEU 341 HA 0.01 0.06 0.38 -0.75 4.35 4.04 1ozgA1 LEU 341 HB2 -0.00 -0.05 0.08 -0.04 1.64 1.63 1ozgA1 LEU 341 HB3 -0.01 -0.05 -0.00 -0.04 1.64 1.55 1ozgA1 LEU 341 HG 0.01 0.11 0.05 -0.04 1.64 1.76 1ozgA1 LEU 341 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 1ozgA1 LEU 341 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 1ozgA1 SER 342 H -0.00 0.11 0.27 -0.55 8.46 8.29 1ozgA1 SER 342 HA -0.00 0.20 0.58 -0.75 4.49 4.51 1ozgA1 SER 342 HB2 -0.00 0.00 0.18 -0.04 3.95 4.09 1ozgA1 SER 342 HB3 -0.00 0.30 0.18 -0.04 3.93 4.37 1ozgA1 PRO 343 HA -0.01 0.12 0.45 -0.51 4.44 4.49 1ozgA1 PRO 343 HB2 -0.01 0.02 0.02 -0.04 2.28 2.27 1ozgA1 PRO 343 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 1ozgA1 PRO 343 HG2 -0.01 -0.03 0.10 -0.04 2.03 2.06 1ozgA1 PRO 343 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 1ozgA1 PRO 343 HD2 -0.00 0.10 0.28 -0.04 3.68 4.01 1ozgA1 PRO 343 HD3 -0.01 0.22 0.21 -0.04 3.65 4.03 1ozgA1 GLN 344 H -0.01 0.14 -0.23 -0.55 8.47 7.83 1ozgA1 GLN 344 HA -0.01 0.10 0.43 -0.75 4.36 4.13 1ozgA1 GLN 344 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.16 1ozgA1 GLN 344 HB3 -0.00 0.06 -0.03 -0.04 2.02 2.02 1ozgA1 GLN 344 HG2 -0.00 0.08 0.02 -0.04 2.40 2.46 1ozgA1 GLN 344 HG3 -0.00 0.02 0.01 -0.04 2.39 2.37 1ozgA1 GLN 344 HE21 -0.00 0.03 0.02 -0.04 6.97 6.97 1ozgA1 GLN 344 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.65 1ozgA1 ALA 345 H -0.01 0.10 -0.13 -0.55 8.40 7.82 1ozgA1 ALA 345 HA -0.01 0.07 0.40 -0.75 4.34 4.04 1ozgA1 ALA 345 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1ozgA1 ALA 346 H -0.01 0.53 -0.30 -0.55 8.40 8.07 1ozgA1 ALA 346 HA -0.02 0.05 0.35 -0.75 4.34 3.97 1ozgA1 ALA 346 HB3 -0.01 0.04 0.02 -0.04 1.41 1.41 1ozgA1 GLU 347 H -0.01 0.41 -0.33 -0.55 8.60 8.12 1ozgA1 GLU 347 HA -0.02 0.02 0.47 -0.75 4.29 4.01 1ozgA1 GLU 347 HB2 -0.01 0.09 0.16 -0.04 2.09 2.28 1ozgA1 GLU 347 HB3 -0.01 0.14 0.17 -0.04 1.99 2.26 1ozgA1 GLU 347 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.27 1ozgA1 GLU 347 HG3 -0.02 -0.04 -0.12 -0.04 2.34 2.12 1ozgA1 ILE 348 H -0.01 0.50 -0.12 -0.55 8.25 8.06 1ozgA1 ILE 348 HA -0.02 -0.01 0.42 -0.75 4.18 3.82 1ozgA1 ILE 348 HB -0.02 0.17 0.18 -0.04 1.89 2.18 1ozgA1 ILE 348 HG12 -0.01 -0.06 0.00 -0.04 1.49 1.39 1ozgA1 ILE 348 HG13 -0.01 0.12 0.05 -0.04 1.21 1.32 1ozgA1 ILE 348 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1ozgA1 ILE 348 HD13 -0.00 -0.03 -0.19 -0.04 0.88 0.62 1ozgA1 LEU 349 H -0.03 0.56 -0.13 -0.55 8.37 8.22 1ozgA1 LEU 349 HA -0.04 0.01 0.48 -0.75 4.35 4.04 1ozgA1 LEU 349 HB2 -0.03 0.09 0.13 -0.04 1.64 1.79 1ozgA1 LEU 349 HB3 -0.04 0.04 0.06 -0.04 1.64 1.66 1ozgA1 LEU 349 HG -0.03 0.11 0.03 -0.04 1.64 1.71 1ozgA1 LEU 349 HD13 -0.05 0.02 -0.00 -0.04 0.93 0.86 1ozgA1 LEU 349 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.71 1ozgA1 ARG 350 H -0.02 0.43 -0.30 -0.55 8.46 8.02 1ozgA1 ARG 350 HA -0.01 0.01 0.46 -0.75 4.34 4.04 1ozgA1 ARG 350 HB2 -0.02 0.25 0.29 -0.04 1.90 2.38 1ozgA1 ARG 350 HB3 -0.02 0.03 0.09 -0.04 1.80 1.85 1ozgA1 ARG 350 HG2 -0.02 -0.06 0.03 -0.04 1.67 1.58 1ozgA1 ARG 350 HG3 -0.01 -0.03 0.09 -0.04 1.67 1.68 1ozgA1 ARG 350 HD2 -0.02 -0.05 0.00 -0.04 3.22 3.11 1ozgA1 ARG 350 HD3 -0.02 0.04 0.00 -0.04 3.22 3.21 1ozgA1 ASP 351 H -0.01 0.56 -0.14 -0.55 8.40 8.26 1ozgA1 ASP 351 HA 0.03 -0.01 0.51 -0.75 4.63 4.41 1ozgA1 ASP 351 HB2 -0.01 0.17 0.19 -0.04 2.71 3.02 1ozgA1 ASP 351 HB3 0.01 -0.06 0.05 -0.04 2.70 2.65 1ozgA1 ARG 352 H -0.04 0.51 -0.12 -0.55 8.46 8.26 1ozgA1 ARG 352 HA -0.09 -0.01 0.50 -0.75 4.34 3.98 1ozgA1 ARG 352 HB2 -0.09 -0.07 0.19 -0.04 1.90 1.90 1ozgA1 ARG 352 HB3 -0.07 0.22 0.21 -0.04 1.80 2.12 1ozgA1 ARG 352 HG2 -0.14 0.03 -0.16 -0.04 1.67 1.36 1ozgA1 ARG 352 HG3 -0.17 -0.09 0.08 -0.04 1.67 1.45 1ozgA1 ARG 352 HD2 -0.15 -0.12 -0.02 -0.04 3.22 2.89 1ozgA1 ARG 352 HD3 -0.10 0.19 0.08 -0.04 3.22 3.35 1ozgA1 GLN 353 H -0.03 0.47 -0.28 -0.55 8.47 8.08 1ozgA1 GLN 353 HA -0.05 0.02 0.44 -0.75 4.36 4.02 1ozgA1 GLN 353 HB2 -0.02 0.09 0.17 -0.04 2.15 2.35 1ozgA1 GLN 353 HB3 0.01 0.25 0.25 -0.04 2.02 2.48 1ozgA1 GLN 353 HG2 0.02 -0.05 -0.15 -0.04 2.40 2.18 1ozgA1 GLN 353 HG3 -0.00 -0.03 0.05 -0.04 2.39 2.37 1ozgA1 GLN 353 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 1ozgA1 GLN 353 HE22 0.00 -0.01 0.01 -0.04 7.69 7.66 1ozgA1 HIS 354 H 0.08 0.47 -0.13 -0.55 8.41 8.27 1ozgA1 HIS 354 HA -0.03 0.02 0.46 -0.75 4.63 4.33 1ozgA1 HIS 354 HB2 -0.03 0.03 0.14 -0.04 3.26 3.37 1ozgA1 HIS 354 HB3 -0.04 0.14 0.21 -0.04 3.20 3.47 1ozgA1 HIS 354 HD2 -0.02 0.02 -0.05 -0.04 6.97 6.87 1ozgA1 HIS 354 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.68 1ozgA1 GLN 355 H -0.05 0.62 -0.06 -0.55 8.47 8.43 1ozgA1 GLN 355 HA -0.23 -0.00 0.46 -0.75 4.36 3.84 1ozgA1 GLN 355 HB2 -0.14 -0.06 0.11 -0.04 2.15 2.03 1ozgA1 GLN 355 HB3 -0.08 0.08 0.16 -0.04 2.02 2.14 1ozgA1 GLN 355 HG2 -0.16 0.26 0.26 -0.04 2.40 2.72 1ozgA1 GLN 355 HG3 -0.25 -0.04 -0.18 -0.04 2.39 1.89 1ozgA1 GLN 355 HE21 -0.12 0.10 0.01 -0.04 6.97 6.93 1ozgA1 GLN 355 HE22 -0.15 -0.05 0.01 -0.04 7.69 7.45 1ozgA1 ARG 356 H -0.18 0.53 -0.29 -0.55 8.46 7.97 1ozgA1 ARG 356 HA -0.30 0.00 0.51 -0.75 4.34 3.80 1ozgA1 ARG 356 HB2 -0.17 0.17 0.16 -0.04 1.90 2.03 1ozgA1 ARG 356 HB3 -0.18 -0.06 0.02 -0.04 1.80 1.53 1ozgA1 ARG 356 HG2 -1.35 -0.09 0.03 -0.04 1.67 0.22 1ozgA1 ARG 356 HG3 -0.43 0.21 0.09 -0.04 1.67 1.50 1ozgA1 ARG 356 HD2 -0.28 -0.02 -0.03 -0.04 3.22 2.86 1ozgA1 ARG 356 HD3 -0.50 -0.09 -0.02 -0.04 3.22 2.57 1ozgA1 GLU 357 H -0.10 0.41 -0.21 -0.55 8.60 8.15 1ozgA1 GLU 357 HA 0.01 -0.02 0.44 -0.75 4.29 3.96 1ozgA1 GLU 357 HB2 -0.04 0.13 0.27 -0.04 2.09 2.41 1ozgA1 GLU 357 HB3 -0.05 -0.02 0.01 -0.04 1.99 1.89 1ozgA1 GLU 357 HG2 0.03 -0.06 0.03 -0.04 2.34 2.29 1ozgA1 GLU 357 HG3 0.02 -0.04 0.07 -0.04 2.34 2.34 1ozgA1 LEU 358 H -0.21 0.44 -0.18 -0.55 8.37 7.87 1ozgA1 LEU 358 HA -0.07 0.02 0.45 -0.75 4.35 4.00 1ozgA1 LEU 358 HB2 -0.18 0.10 0.17 -0.04 1.64 1.69 1ozgA1 LEU 358 HB3 -0.09 -0.07 0.01 -0.04 1.64 1.45 1ozgA1 LEU 358 HG -0.68 0.16 0.05 -0.04 1.64 1.13 1ozgA1 LEU 358 HD13 -0.19 -0.03 -0.02 -0.04 0.93 0.64 1ozgA1 LEU 358 HD23 -0.07 -0.02 -0.00 -0.04 0.89 0.76 1ozgA1 LEU 359 H -0.05 0.50 -0.10 -0.55 8.37 8.17 1ozgA1 LEU 359 HA 0.11 -0.04 0.42 -0.75 4.35 4.09 1ozgA1 LEU 359 HB2 0.05 0.09 0.13 -0.04 1.64 1.87 1ozgA1 LEU 359 HB3 0.02 -0.11 0.02 -0.04 1.64 1.52 1ozgA1 LEU 359 HG -0.12 0.17 0.10 -0.04 1.64 1.75 1ozgA1 LEU 359 HD13 -0.31 -0.02 -0.03 -0.04 0.93 0.52 1ozgA1 LEU 359 HD23 -0.10 -0.04 -0.00 -0.04 0.89 0.71 1ozgA1 ASP 360 H 0.10 0.33 -0.50 -0.55 8.40 7.78 1ozgA1 ASP 360 HA 0.19 -0.05 0.40 -0.75 4.63 4.41 1ozgA1 ASP 360 HB2 0.13 0.20 0.14 -0.04 2.71 3.14 1ozgA1 ASP 360 HB3 0.06 0.17 0.11 -0.04 2.70 3.00 1ozgA1 ARG 361 H 0.04 0.11 0.12 -0.55 8.46 8.17 1ozgA1 ARG 361 HA 0.01 0.16 0.67 -0.75 4.34 4.43 1ozgA1 ARG 361 HB2 -0.03 0.02 0.03 -0.04 1.90 1.88 1ozgA1 ARG 361 HB3 -0.03 -0.14 0.18 -0.04 1.80 1.77 1ozgA1 ARG 361 HG2 0.07 0.30 -0.55 -0.04 1.67 1.45 1ozgA1 ARG 361 HG3 -0.00 -0.15 -0.07 -0.04 1.67 1.40 1ozgA1 ARG 361 HD2 -0.01 -0.21 0.06 -0.04 3.22 3.01 1ozgA1 ARG 361 HD3 0.02 0.32 0.17 -0.04 3.22 3.68 1ozgA1 ARG 362 H 0.01 0.19 0.06 -0.55 8.46 8.17 1ozgA1 ARG 362 HA -0.03 0.12 0.40 -0.75 4.34 4.08 1ozgA1 ARG 362 HB2 -0.02 0.06 0.10 -0.04 1.90 2.00 1ozgA1 ARG 362 HB3 -0.01 0.01 0.12 -0.04 1.80 1.89 1ozgA1 ARG 362 HG2 0.01 -0.07 0.01 -0.04 1.67 1.57 1ozgA1 ARG 362 HG3 -0.00 0.03 -0.23 -0.04 1.67 1.42 1ozgA1 ARG 362 HD2 0.01 0.01 -0.03 -0.04 3.22 3.16 1ozgA1 ARG 362 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.18 1ozgA1 GLY 363 H -0.01 -0.01 -0.43 -0.55 8.43 7.43 1ozgA1 GLY 363 HA2 -0.02 0.21 0.73 -0.51 4.01 4.43 1ozgA1 GLY 363 HA3 -0.01 -0.02 0.21 -0.51 4.01 3.68 1ozgA1 ALA 364 H -0.02 0.23 -0.21 -0.55 8.40 7.85 1ozgA1 ALA 364 HA -0.02 0.04 0.52 -0.75 4.34 4.12 1ozgA1 ALA 364 HB3 -0.04 0.00 0.06 -0.04 1.41 1.39 1ozgA1 GLN 365 H -0.03 0.05 0.16 -0.55 8.47 8.10 1ozgA1 GLN 365 HA -0.03 0.21 0.44 -0.75 4.36 4.22 1ozgA1 GLN 365 HB2 -0.02 0.08 0.14 -0.04 2.15 2.31 1ozgA1 GLN 365 HB3 -0.03 -0.16 0.16 -0.04 2.02 1.96 1ozgA1 GLN 365 HG2 -0.02 -0.01 0.00 -0.04 2.40 2.33 1ozgA1 GLN 365 HG3 -0.03 -0.10 -0.15 -0.04 2.39 2.07 1ozgA1 GLN 365 HE21 -0.03 0.05 -0.00 -0.04 6.97 6.95 1ozgA1 GLN 365 HE22 -0.03 -0.07 -0.03 -0.04 7.69 7.51 1ozgA1 LEU 366 H -0.05 0.04 0.04 -0.55 8.37 7.85 1ozgA1 LEU 366 HA -0.07 -0.06 0.33 -0.75 4.35 3.81 1ozgA1 LEU 366 HB2 -0.08 0.32 -0.19 -0.04 1.64 1.64 1ozgA1 LEU 366 HB3 -0.10 -0.16 0.20 -0.04 1.64 1.55 1ozgA1 LEU 366 HG -0.09 -0.05 -0.24 -0.04 1.64 1.22 1ozgA1 LEU 366 HD13 -0.11 0.03 -0.17 -0.04 0.93 0.64 1ozgA1 LEU 366 HD23 -0.26 -0.03 0.02 -0.04 0.89 0.58 1ozgA1 ASN 367 H -0.02 0.06 -0.14 -0.55 8.53 7.88 1ozgA1 ASN 367 HA -0.02 0.26 0.91 -0.75 4.76 5.15 1ozgA1 ASN 367 HB2 -0.02 -0.09 0.17 -0.04 2.88 2.90 1ozgA1 ASN 367 HB3 -0.03 0.14 -0.07 -0.04 2.79 2.79 1ozgA1 ASN 367 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 1ozgA1 ASN 367 HD22 -0.02 -0.03 0.04 -0.04 7.74 7.69 1ozgA1 GLN 368 H 0.00 0.01 -0.29 -0.55 8.47 7.64 1ozgA1 GLN 368 HA 0.04 0.11 0.46 -0.75 4.36 4.22 1ozgA1 GLN 368 HB2 0.02 0.05 0.05 -0.04 2.15 2.23 1ozgA1 GLN 368 HB3 0.02 -0.04 0.06 -0.04 2.02 2.01 1ozgA1 GLN 368 HG2 0.02 -0.14 -0.02 -0.04 2.40 2.22 1ozgA1 GLN 368 HG3 -0.01 0.36 -0.28 -0.04 2.39 2.41 1ozgA1 GLN 368 HE21 0.07 -0.04 -0.03 -0.04 6.97 6.93 1ozgA1 GLN 368 HE22 -0.03 0.14 -0.11 -0.04 7.69 7.65 1ozgA1 PHE 369 H 0.10 0.24 0.11 -0.55 8.34 8.24 1ozgA1 PHE 369 HA -0.07 -0.08 0.29 -0.75 4.62 4.00 1ozgA1 PHE 369 HB2 -0.05 -0.05 -0.21 -0.04 3.15 2.80 1ozgA1 PHE 369 HB3 -0.04 0.03 0.07 -0.04 3.06 3.08 1ozgA1 PHE 369 HD2 -0.06 -0.02 -0.17 -0.04 7.28 6.99 1ozgA1 PHE 369 HE2 -0.05 0.03 -0.16 -0.04 7.38 7.16 1ozgA1 PHE 369 HZ -0.04 0.06 0.06 -0.04 7.32 7.36 1ozgA1 ALA 370 H -0.33 0.05 0.02 -0.55 8.40 7.60 1ozgA1 ALA 370 HA -1.30 0.08 0.24 -0.75 4.34 2.61 1ozgA1 ALA 370 HB3 -0.43 0.02 -0.35 -0.04 1.41 0.61 1ozgA1 LEU 371 H -0.36 0.39 0.11 -0.55 8.37 7.96 1ozgA1 LEU 371 HA -0.10 0.26 0.34 -0.75 4.35 4.09 1ozgA1 LEU 371 HB2 -0.33 0.10 0.09 -0.04 1.64 1.46 1ozgA1 LEU 371 HB3 -0.25 -0.01 -0.02 -0.04 1.64 1.32 1ozgA1 LEU 371 HG -0.02 0.06 0.04 -0.04 1.64 1.68 1ozgA1 LEU 371 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.86 1ozgA1 LEU 371 HD23 -0.15 0.00 -0.03 -0.04 0.89 0.67 1ozgA1 HIS 372 H -0.06 0.21 0.19 -0.55 8.41 8.20 1ozgA1 HIS 372 HA -0.22 0.23 0.72 -0.75 4.63 4.61 1ozgA1 HIS 372 HB2 -0.11 0.05 0.14 -0.04 3.26 3.30 1ozgA1 HIS 372 HB3 -0.16 -0.07 0.18 -0.04 3.20 3.10 1ozgA1 HIS 372 HD2 -0.02 0.02 0.04 -0.04 6.97 6.96 1ozgA1 HIS 372 HE1 0.08 0.10 -0.01 -0.04 7.75 7.88 1ozgA1 PRO 373 HA -0.71 0.03 0.34 -0.51 4.44 3.59 1ozgA1 PRO 373 HB2 -2.38 0.09 0.01 -0.04 2.28 -0.04 1ozgA1 PRO 373 HB3 -1.42 0.02 0.02 -0.04 2.02 0.59 1ozgA1 PRO 373 HG2 -0.48 0.01 0.02 -0.04 2.03 1.54 1ozgA1 PRO 373 HG3 -0.31 -0.03 -0.02 -0.04 2.03 1.63 1ozgA1 PRO 373 HD2 -1.29 0.09 0.23 -0.04 3.68 2.67 1ozgA1 PRO 373 HD3 -0.55 0.36 0.33 -0.04 3.65 3.75 1ozgA1 LEU 374 H 0.24 0.08 -0.36 -0.55 8.37 7.78 1ozgA1 LEU 374 HA -0.14 0.13 0.37 -0.75 4.35 3.96 1ozgA1 LEU 374 HB2 -0.03 -0.10 0.05 -0.04 1.64 1.52 1ozgA1 LEU 374 HB3 -0.14 0.07 -0.10 -0.04 1.64 1.43 1ozgA1 LEU 374 HG -0.03 0.08 -0.00 -0.04 1.64 1.65 1ozgA1 LEU 374 HD13 0.42 0.01 -0.05 -0.04 0.93 1.27 1ozgA1 LEU 374 HD23 0.05 0.03 -0.03 -0.04 0.89 0.90 1ozgA1 ARG 375 H -0.11 0.21 -0.15 -0.55 8.46 7.86 1ozgA1 ARG 375 HA -0.12 0.16 0.45 -0.75 4.34 4.08 1ozgA1 ARG 375 HB2 -0.10 -0.00 0.21 -0.04 1.90 1.97 1ozgA1 ARG 375 HB3 -0.15 -0.03 0.20 -0.04 1.80 1.78 1ozgA1 ARG 375 HG2 -0.08 0.07 0.14 -0.04 1.67 1.76 1ozgA1 ARG 375 HG3 -0.12 -0.08 -0.11 -0.04 1.67 1.31 1ozgA1 ARG 375 HD2 -0.10 -0.06 0.12 -0.04 3.22 3.14 1ozgA1 ARG 375 HD3 -0.08 0.14 0.07 -0.04 3.22 3.31 1ozgA1 ILE 376 H -0.32 0.31 -0.18 -0.55 8.25 7.50 1ozgA1 ILE 376 HA -0.25 0.06 0.37 -0.75 4.18 3.60 1ozgA1 ILE 376 HB -0.86 0.06 0.04 -0.04 1.89 1.09 1ozgA1 ILE 376 HG12 -0.52 0.02 -0.08 -0.04 1.49 0.86 1ozgA1 ILE 376 HG13 -0.52 0.04 -0.13 -0.04 1.21 0.56 1ozgA1 ILE 376 HG23 -0.73 -0.01 -0.16 -0.04 0.93 -0.00 1ozgA1 ILE 376 HD13 -1.20 -0.01 -0.18 -0.04 0.88 -0.55 1ozgA1 VAL 377 H -0.12 0.62 -0.10 -0.55 8.24 8.09 1ozgA1 VAL 377 HA 0.23 -0.01 0.29 -0.75 4.13 3.88 1ozgA1 VAL 377 HB -0.17 0.07 0.09 -0.04 2.12 2.07 1ozgA1 VAL 377 HG13 -0.22 0.02 -0.20 -0.04 0.97 0.52 1ozgA1 VAL 377 HG23 0.36 0.02 -0.10 -0.04 0.95 1.19 1ozgA1 ARG 378 H -0.14 0.45 -0.34 -0.55 8.46 7.88 1ozgA1 ARG 378 HA -0.17 0.06 0.40 -0.75 4.34 3.88 1ozgA1 ARG 378 HB2 -0.13 0.04 0.09 -0.04 1.90 1.85 1ozgA1 ARG 378 HB3 -0.11 0.07 0.11 -0.04 1.80 1.84 1ozgA1 ARG 378 HG2 -0.10 -0.01 -0.02 -0.04 1.67 1.50 1ozgA1 ARG 378 HG3 -0.09 -0.06 -0.04 -0.04 1.67 1.44 1ozgA1 ARG 378 HD2 -0.08 -0.01 -0.08 -0.04 3.22 3.00 1ozgA1 ARG 378 HD3 -0.06 0.00 -0.05 -0.04 3.22 3.07 1ozgA1 ALA 379 H -0.10 0.45 -0.17 -0.55 8.40 8.03 1ozgA1 ALA 379 HA -0.07 0.04 0.39 -0.75 4.34 3.95 1ozgA1 ALA 379 HB3 -0.09 -0.01 0.05 -0.04 1.41 1.32 1ozgA1 MET 380 H 0.00 0.61 -0.19 -0.55 8.47 8.35 1ozgA1 MET 380 HA 0.07 0.00 0.37 -0.75 4.52 4.21 1ozgA1 MET 380 HB2 0.27 0.11 0.09 -0.04 2.15 2.58 1ozgA1 MET 380 HB3 0.42 -0.01 -0.10 -0.04 2.03 2.31 1ozgA1 MET 380 HG2 0.14 -0.01 -0.07 -0.04 2.63 2.64 1ozgA1 MET 380 HG3 0.10 0.02 -0.07 -0.04 2.56 2.57 1ozgA1 MET 380 HE3 0.16 0.01 -0.13 -0.04 2.10 2.09 1ozgA1 GLN 381 H -0.13 0.46 -0.24 -0.55 8.47 8.03 1ozgA1 GLN 381 HA -0.22 0.01 0.41 -0.75 4.36 3.80 1ozgA1 GLN 381 HB2 -0.24 0.11 0.15 -0.04 2.15 2.13 1ozgA1 GLN 381 HB3 -0.27 0.03 0.05 -0.04 2.02 1.79 1ozgA1 GLN 381 HG2 -1.08 0.06 -0.16 -0.04 2.40 1.18 1ozgA1 GLN 381 HG3 -0.99 0.00 -0.01 -0.04 2.39 1.35 1ozgA1 GLN 381 HE21 -0.18 -0.11 -0.03 -0.04 6.97 6.60 1ozgA1 GLN 381 HE22 -0.22 0.07 0.01 -0.04 7.69 7.50 1ozgA1 ASP 382 H -0.06 0.27 -0.50 -0.55 8.40 7.56 1ozgA1 ASP 382 HA -0.04 0.08 0.48 -0.75 4.63 4.40 1ozgA1 ASP 382 HB2 -0.04 0.12 0.09 -0.04 2.71 2.84 1ozgA1 ASP 382 HB3 -0.04 -0.07 0.03 -0.04 2.70 2.59 1ozgA1 ILE 383 H 0.01 0.28 -0.25 -0.55 8.25 7.73 1ozgA1 ILE 383 HA -0.00 0.19 0.86 -0.75 4.18 4.47 1ozgA1 ILE 383 HB 0.00 -0.01 0.02 -0.04 1.89 1.86 1ozgA1 ILE 383 HG12 0.02 0.10 0.10 -0.04 1.49 1.67 1ozgA1 ILE 383 HG13 0.05 0.05 -0.24 -0.04 1.21 1.03 1ozgA1 ILE 383 HG23 -0.03 -0.00 -0.18 -0.04 0.93 0.68 1ozgA1 ILE 383 HD13 -0.01 -0.05 -0.09 -0.04 0.88 0.69 1ozgA1 VAL 384 H 0.06 0.30 -0.16 -0.55 8.24 7.88 1ozgA1 VAL 384 HA 0.07 0.10 0.79 -0.75 4.13 4.34 1ozgA1 VAL 384 HB 0.23 -0.02 0.03 -0.04 2.12 2.33 1ozgA1 VAL 384 HG13 0.12 -0.00 -0.28 -0.04 0.97 0.76 1ozgA1 VAL 384 HG23 0.15 0.03 -0.10 -0.04 0.95 1.00 1ozgA1 ASN 385 H 0.04 0.12 0.16 -0.55 8.53 8.31 1ozgA1 ASN 385 HA 0.03 0.34 0.84 -0.75 4.76 5.22 1ozgA1 ASN 385 HB2 0.02 -0.13 0.18 -0.04 2.88 2.91 1ozgA1 ASN 385 HB3 0.02 0.12 -0.10 -0.04 2.79 2.79 1ozgA1 ASN 385 HD21 0.02 0.02 -0.05 -0.04 7.03 6.98 1ozgA1 ASN 385 HD22 0.01 0.08 -0.16 -0.04 7.74 7.63 1ozgA1 SER 386 H 0.02 0.12 0.17 -0.55 8.46 8.22 1ozgA1 SER 386 HA 0.02 0.12 0.14 -0.75 4.49 4.02 1ozgA1 SER 386 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 1ozgA1 SER 386 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 1ozgA1 ASP 387 H 0.02 0.00 -0.54 -0.55 8.40 7.34 1ozgA1 ASP 387 HA 0.02 0.24 0.91 -0.75 4.63 5.04 1ozgA1 ASP 387 HB2 0.03 -0.03 0.03 -0.04 2.71 2.70 1ozgA1 ASP 387 HB3 0.03 0.03 0.18 -0.04 2.70 2.89 1ozgA1 VAL 388 H 0.04 0.62 0.06 -0.55 8.24 8.41 1ozgA1 VAL 388 HA 0.06 0.39 1.16 -0.75 4.13 4.98 1ozgA1 VAL 388 HB 0.05 -0.15 0.23 -0.04 2.12 2.21 1ozgA1 VAL 388 HG13 0.06 0.03 -0.19 -0.04 0.97 0.82 1ozgA1 VAL 388 HG23 0.05 0.02 -0.04 -0.04 0.95 0.93 1ozgA1 THR 389 H 0.07 0.55 0.37 -0.55 8.28 8.71 1ozgA1 THR 389 HA 0.02 0.15 0.85 -0.75 4.39 4.65 1ozgA1 THR 389 HB 0.08 -0.02 0.07 -0.04 4.32 4.41 1ozgA1 THR 389 HG23 0.02 -0.02 -0.21 -0.04 1.22 0.97 1ozgA1 LEU 390 H 0.00 0.61 0.34 -0.55 8.37 8.78 1ozgA1 LEU 390 HA 0.03 0.36 1.11 -0.75 4.35 5.09 1ozgA1 LEU 390 HB2 0.00 0.04 -0.14 -0.04 1.64 1.50 1ozgA1 LEU 390 HB3 -0.05 0.00 0.11 -0.04 1.64 1.66 1ozgA1 LEU 390 HG -0.10 -0.08 -0.39 -0.04 1.64 1.03 1ozgA1 LEU 390 HD13 -0.03 0.05 -0.07 -0.04 0.93 0.84 1ozgA1 LEU 390 HD23 -0.39 -0.02 -0.16 -0.04 0.89 0.29 1ozgA1 THR 391 H 0.06 0.64 0.39 -0.55 8.28 8.82 1ozgA1 THR 391 HA 0.12 0.26 1.06 -0.75 4.39 5.09 1ozgA1 THR 391 HB 0.50 -0.02 0.03 -0.04 4.32 4.79 1ozgA1 THR 391 HG23 0.15 0.01 -0.32 -0.04 1.22 1.03 1ozgA1 VAL 392 H 0.29 0.73 0.34 -0.55 8.24 9.05 1ozgA1 VAL 392 HA 0.10 0.08 1.10 -0.75 4.13 4.66 1ozgA1 VAL 392 HB 0.07 0.05 0.17 -0.04 2.12 2.36 1ozgA1 VAL 392 HG13 0.08 0.05 -0.07 -0.04 0.97 0.98 1ozgA1 VAL 392 HG23 -0.08 0.02 -0.26 -0.04 0.95 0.59 1ozgA1 ASP 393 H 0.23 0.52 0.32 -0.55 8.40 8.92 1ozgA1 ASP 393 HA -0.01 0.10 0.59 -0.75 4.63 4.56 1ozgA1 ASP 393 HB2 0.06 0.23 0.27 -0.04 2.71 3.23 1ozgA1 ASP 393 HB3 0.41 -0.11 0.20 -0.04 2.70 3.16 1ozgA1 MET 394 H 0.07 -0.03 0.22 -0.55 8.47 8.19 1ozgA1 MET 394 HA -0.26 0.27 0.92 -0.75 4.52 4.69 1ozgA1 MET 394 HB2 -0.17 0.16 -0.22 -0.04 2.15 1.88 1ozgA1 MET 394 HB3 -0.11 -0.10 -0.15 -0.04 2.03 1.62 1ozgA1 MET 394 HG2 -0.20 0.14 -0.10 -0.04 2.63 2.43 1ozgA1 MET 394 HG3 -0.20 -0.12 -0.18 -0.04 2.56 2.01 1ozgA1 MET 394 HE3 -0.51 0.03 -0.00 -0.04 2.10 1.58 1ozgA1 GLY 395 H -0.53 0.46 0.23 -0.55 8.43 8.05 1ozgA1 GLY 395 HA2 -0.18 0.08 0.37 -0.51 4.01 3.76 1ozgA1 GLY 395 HA3 -0.20 -0.01 0.58 -0.51 4.01 3.87 1ozgA1 SER 396 H -0.16 0.03 0.19 -0.55 8.46 7.97 1ozgA1 SER 396 HA -0.21 0.20 0.42 -0.75 4.49 4.15 1ozgA1 SER 396 HB2 -0.51 -0.07 0.09 -0.04 3.95 3.42 1ozgA1 SER 396 HB3 -0.24 0.13 -0.00 -0.04 3.93 3.78 1ozgA1 PHE 397 H -0.16 0.01 -0.22 -0.55 8.34 7.41 1ozgA1 PHE 397 HA -0.47 0.10 0.33 -0.75 4.62 3.83 1ozgA1 PHE 397 HB2 -2.29 0.15 -0.08 -0.04 3.15 0.88 1ozgA1 PHE 397 HB3 -1.30 -0.03 -0.01 -0.04 3.06 1.68 1ozgA1 PHE 397 HD2 -0.26 0.03 -0.27 -0.04 7.28 6.74 1ozgA1 PHE 397 HE2 -0.05 0.06 -0.16 -0.04 7.38 7.19 1ozgA1 PHE 397 HZ -0.05 -0.08 -0.43 -0.04 7.32 6.72 1ozgA1 HIS 398 H -1.29 0.13 -0.56 -0.55 8.41 6.16 1ozgA1 HIS 398 HA -0.21 0.10 0.30 -0.75 4.63 4.08 1ozgA1 HIS 398 HB2 -0.71 -0.02 0.10 -0.04 3.26 2.60 1ozgA1 HIS 398 HB3 -0.49 0.14 0.19 -0.04 3.20 2.99 1ozgA1 HIS 398 HD2 -0.21 -0.03 -0.39 -0.04 6.97 6.30 1ozgA1 HIS 398 HE1 -0.01 0.39 -0.05 -0.04 7.75 8.04 1ozgA1 ILE 399 H -0.12 0.20 -0.15 -0.55 8.25 7.63 1ozgA1 ILE 399 HA 0.04 0.09 0.39 -0.75 4.18 3.94 1ozgA1 ILE 399 HB -0.17 0.05 0.08 -0.04 1.89 1.81 1ozgA1 ILE 399 HG12 -0.17 -0.08 0.09 -0.04 1.49 1.30 1ozgA1 ILE 399 HG13 -0.16 0.01 0.01 -0.04 1.21 1.03 1ozgA1 ILE 399 HG23 -0.10 0.02 -0.11 -0.04 0.93 0.69 1ozgA1 ILE 399 HD13 -0.15 0.01 -0.05 -0.04 0.88 0.65 1ozgA1 TRP 400 H 0.23 0.26 -0.23 -0.55 7.97 7.69 1ozgA1 TRP 400 HA 0.26 0.08 0.36 -0.75 4.62 4.56 1ozgA1 TRP 400 HB2 0.11 0.06 0.12 -0.04 3.23 3.48 1ozgA1 TRP 400 HB3 0.35 0.04 -0.11 -0.04 3.23 3.47 1ozgA1 TRP 400 HD1 0.13 0.04 -0.20 -0.04 7.22 7.14 1ozgA1 TRP 400 HE1 0.19 -0.09 -0.07 -0.04 10.20 10.19 1ozgA1 TRP 400 HE3 0.32 0.09 -0.10 -0.04 7.59 7.86 1ozgA1 TRP 400 HZ2 0.13 -0.08 -0.25 -0.04 7.44 7.21 1ozgA1 TRP 400 HZ3 0.29 0.11 -0.08 -0.04 7.13 7.41 1ozgA1 TRP 400 HH2 0.25 0.05 -0.10 -0.04 7.19 7.35 1ozgA1 ILE 401 H 0.22 0.50 -0.14 -0.55 8.25 8.28 1ozgA1 ILE 401 HA 0.43 0.07 0.34 -0.75 4.18 4.26 1ozgA1 ILE 401 HB -0.06 0.04 0.07 -0.04 1.89 1.90 1ozgA1 ILE 401 HG12 0.25 0.03 -0.08 -0.04 1.49 1.65 1ozgA1 ILE 401 HG13 0.14 0.03 -0.03 -0.04 1.21 1.32 1ozgA1 ILE 401 HG23 -0.29 0.01 -0.24 -0.04 0.93 0.37 1ozgA1 ILE 401 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.68 1ozgA1 ALA 402 H 0.06 0.56 -0.17 -0.55 8.40 8.31 1ozgA1 ALA 402 HA 0.17 0.03 0.34 -0.75 4.34 4.12 1ozgA1 ALA 402 HB3 0.14 0.01 0.06 -0.04 1.41 1.58 1ozgA1 ARG 403 H 0.28 0.42 -0.38 -0.55 8.46 8.22 1ozgA1 ARG 403 HA -0.52 -0.01 0.41 -0.75 4.34 3.46 1ozgA1 ARG 403 HB2 -0.22 -0.02 0.09 -0.04 1.90 1.71 1ozgA1 ARG 403 HB3 0.16 0.18 0.13 -0.04 1.80 2.23 1ozgA1 ARG 403 HG2 -0.25 -0.05 -0.02 -0.04 1.67 1.31 1ozgA1 ARG 403 HG3 -0.70 0.03 -0.17 -0.04 1.67 0.78 1ozgA1 ARG 403 HD2 -1.07 -0.03 0.03 -0.04 3.22 2.10 1ozgA1 ARG 403 HD3 -0.48 0.02 0.01 -0.04 3.22 2.73 1ozgA1 TYR 404 H 0.40 0.34 -0.41 -0.55 8.29 8.08 1ozgA1 TYR 404 HA -0.06 0.18 0.90 -0.75 4.56 4.83 1ozgA1 TYR 404 HB2 0.26 0.05 0.05 -0.04 3.06 3.37 1ozgA1 TYR 404 HB3 -0.17 -0.05 0.12 -0.04 2.98 2.83 1ozgA1 TYR 404 HD2 0.06 0.19 -0.03 -0.04 7.15 7.33 1ozgA1 TYR 404 HE2 0.26 0.01 -0.15 -0.04 6.85 6.93 1ozgA1 LEU 405 H 0.24 0.41 -0.30 -0.55 8.37 8.18 1ozgA1 LEU 405 HA 0.35 0.05 0.37 -0.75 4.35 4.36 1ozgA1 LEU 405 HB2 0.23 0.06 0.14 -0.04 1.64 2.02 1ozgA1 LEU 405 HB3 0.16 0.04 0.01 -0.04 1.64 1.80 1ozgA1 LEU 405 HG 0.16 -0.00 0.03 -0.04 1.64 1.78 1ozgA1 LEU 405 HD13 0.19 -0.01 0.01 -0.04 0.93 1.08 1ozgA1 LEU 405 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 1ozgA1 TYR 406 H 0.29 0.13 -0.39 -0.55 8.29 7.78 1ozgA1 TYR 406 HA 0.09 -0.04 0.44 -0.75 4.56 4.30 1ozgA1 TYR 406 HB2 0.10 -0.01 0.09 -0.04 3.06 3.20 1ozgA1 TYR 406 HB3 0.11 -0.04 0.09 -0.04 2.98 3.10 1ozgA1 TYR 406 HD2 -0.01 0.02 -0.08 -0.04 7.15 7.04 1ozgA1 TYR 406 HE2 -0.23 0.06 -0.00 -0.04 6.85 6.65 1ozgA1 THR 407 H -0.41 0.59 -0.42 -0.55 8.28 7.50 1ozgA1 THR 407 HA -0.16 0.17 0.80 -0.75 4.39 4.44 1ozgA1 THR 407 HB -0.31 -0.03 0.10 -0.04 4.32 4.03 1ozgA1 THR 407 HG23 -0.70 -0.03 -0.07 -0.04 1.22 0.38 1ozgA1 PHE 408 H 0.17 0.34 -0.20 -0.55 8.34 8.09 1ozgA1 PHE 408 HA -0.01 0.17 0.83 -0.75 4.62 4.85 1ozgA1 PHE 408 HB2 0.01 0.05 0.14 -0.04 3.15 3.30 1ozgA1 PHE 408 HB3 0.01 -0.03 -0.10 -0.04 3.06 2.90 1ozgA1 PHE 408 HD2 0.02 0.08 -0.17 -0.04 7.28 7.17 1ozgA1 PHE 408 HE2 0.09 -0.05 -0.22 -0.04 7.38 7.16 1ozgA1 PHE 408 HZ 0.11 -0.12 -0.09 -0.04 7.32 7.17 1ozgA1 ARG 409 H 0.04 0.32 0.02 -0.55 8.46 8.29 1ozgA1 ARG 409 HA 0.04 0.15 0.59 -0.75 4.34 4.36 1ozgA1 ARG 409 HB2 0.01 0.09 0.18 -0.04 1.90 2.15 1ozgA1 ARG 409 HB3 0.02 -0.06 0.11 -0.04 1.80 1.82 1ozgA1 ARG 409 HG2 0.00 -0.04 -0.01 -0.04 1.67 1.59 1ozgA1 ARG 409 HG3 0.01 -0.01 -0.15 -0.04 1.67 1.48 1ozgA1 ARG 409 HD2 -0.03 0.09 -0.13 -0.04 3.22 3.10 1ozgA1 ARG 409 HD3 -0.02 0.01 0.04 -0.04 3.22 3.20 1ozgA1 ALA 410 H 0.08 0.25 -0.46 -0.55 8.40 7.73 1ozgA1 ALA 410 HA 0.05 0.28 0.40 -0.75 4.34 4.32 1ozgA1 ALA 410 HB3 0.05 0.01 -0.12 -0.04 1.41 1.31 1ozgA1 ARG 411 H 0.03 0.55 0.18 -0.55 8.46 8.67 1ozgA1 ARG 411 HA 0.00 0.05 0.42 -0.75 4.34 4.05 1ozgA1 ARG 411 HB2 0.02 0.09 -0.26 -0.04 1.90 1.70 1ozgA1 ARG 411 HB3 0.02 -0.06 -0.28 -0.04 1.80 1.43 1ozgA1 ARG 411 HG2 -0.00 -0.06 -0.20 -0.04 1.67 1.37 1ozgA1 ARG 411 HG3 -0.00 -0.02 0.07 -0.04 1.67 1.68 1ozgA1 ARG 411 HD2 0.01 0.06 0.09 -0.04 3.22 3.33 1ozgA1 ARG 411 HD3 0.01 -0.00 -0.17 -0.04 3.22 3.02 1ozgA1 GLN 412 H 0.00 0.25 -0.09 -0.55 8.47 8.09 1ozgA1 GLN 412 HA -0.03 0.16 0.38 -0.75 4.36 4.11 1ozgA1 GLN 412 HB2 -0.04 -0.02 0.01 -0.04 2.15 2.05 1ozgA1 GLN 412 HB3 -0.03 0.24 -0.17 -0.04 2.02 2.02 1ozgA1 GLN 412 HG2 -0.00 -0.06 -0.19 -0.04 2.40 2.10 1ozgA1 GLN 412 HG3 -0.02 -0.12 -0.28 -0.04 2.39 1.92 1ozgA1 GLN 412 HE21 -0.01 0.05 -0.09 -0.04 6.97 6.88 1ozgA1 GLN 412 HE22 0.00 -0.03 -0.14 -0.04 7.69 7.48 1ozgA1 VAL 413 H -0.05 0.27 0.10 -0.55 8.24 8.01 1ozgA1 VAL 413 HA -0.05 0.30 1.02 -0.75 4.13 4.64 1ozgA1 VAL 413 HB -0.04 -0.00 -0.03 -0.04 2.12 2.00 1ozgA1 VAL 413 HG13 -0.08 -0.03 -0.32 -0.04 0.97 0.50 1ozgA1 VAL 413 HG23 -0.05 0.00 -0.26 -0.04 0.95 0.60 1ozgA1 MET 414 H -0.07 0.73 0.33 -0.55 8.47 8.91 1ozgA1 MET 414 HA -0.27 0.14 0.86 -0.75 4.52 4.50 1ozgA1 MET 414 HB2 -0.22 -0.10 0.20 -0.04 2.15 1.99 1ozgA1 MET 414 HB3 -1.11 0.01 0.01 -0.04 2.03 0.90 1ozgA1 MET 414 HG2 -0.36 0.10 -0.11 -0.04 2.63 2.22 1ozgA1 MET 414 HG3 -0.19 0.00 -0.21 -0.04 2.56 2.12 1ozgA1 MET 414 HE3 -1.07 0.01 -0.08 -0.04 2.10 0.91 1ozgA1 ILE 415 H -0.07 0.03 0.13 -0.55 8.25 7.79 1ozgA1 ILE 415 HA 0.21 0.19 0.88 -0.75 4.18 4.71 1ozgA1 ILE 415 HB -0.04 0.04 -0.24 -0.04 1.89 1.61 1ozgA1 ILE 415 HG12 -0.05 -0.05 -0.24 -0.04 1.49 1.12 1ozgA1 ILE 415 HG13 -0.26 -0.00 0.02 -0.04 1.21 0.93 1ozgA1 ILE 415 HG23 0.08 0.03 -0.07 -0.04 0.93 0.92 1ozgA1 ILE 415 HD13 -0.32 0.01 -0.10 -0.04 0.88 0.43 1ozgA1 SER 416 H 0.05 0.04 0.15 -0.55 8.46 8.15 1ozgA1 SER 416 HA 0.14 -0.06 0.31 -0.75 4.49 4.12 1ozgA1 SER 416 HB2 0.08 0.21 0.10 -0.04 3.95 4.30 1ozgA1 SER 416 HB3 0.03 0.09 0.08 -0.04 3.93 4.09 1ozgA1 ASN 417 H 0.08 0.09 0.02 -0.55 8.53 8.17 1ozgA1 ASN 417 HA 0.16 0.14 0.62 -0.75 4.76 4.93 1ozgA1 ASN 417 HB2 0.25 0.36 -0.31 -0.04 2.88 3.14 1ozgA1 ASN 417 HB3 -0.03 -0.06 0.14 -0.04 2.79 2.81 1ozgA1 ASN 417 HD21 -0.20 0.27 0.06 -0.04 7.03 7.11 1ozgA1 ASN 417 HD22 -0.06 0.06 -0.09 -0.04 7.74 7.61 1ozgA1 GLY 418 H 0.06 0.28 0.03 -0.55 8.43 8.25 1ozgA1 GLY 418 HA2 -0.01 0.08 0.39 -0.51 4.01 3.96 1ozgA1 GLY 418 HA3 0.02 0.16 0.31 -0.51 4.01 3.98 1ozgA1 GLN 419 H 0.02 0.07 -0.20 -0.55 8.47 7.82 1ozgA1 GLN 419 HA -0.02 0.18 0.52 -0.75 4.36 4.29 1ozgA1 GLN 419 HB2 0.02 -0.09 -0.03 -0.04 2.15 2.01 1ozgA1 GLN 419 HB3 -0.01 0.01 0.02 -0.04 2.02 2.00 1ozgA1 GLN 419 HG2 0.03 -0.03 -0.03 -0.04 2.40 2.32 1ozgA1 GLN 419 HG3 0.03 0.03 -0.13 -0.04 2.39 2.28 1ozgA1 GLN 419 HE21 -0.01 0.03 -0.05 -0.04 6.97 6.90 1ozgA1 GLN 419 HE22 0.00 -0.03 -0.12 -0.04 7.69 7.51 1ozgA1 GLN 420 H -0.05 0.31 -0.51 -0.55 8.47 7.68 1ozgA1 GLN 420 HA -0.15 0.06 0.24 -0.75 4.36 3.77 1ozgA1 GLN 420 HB2 -0.10 0.25 -0.16 -0.04 2.15 2.10 1ozgA1 GLN 420 HB3 -0.14 -0.17 0.18 -0.04 2.02 1.84 1ozgA1 GLN 420 HG2 -0.21 -0.06 0.01 -0.04 2.40 2.09 1ozgA1 GLN 420 HG3 -0.12 0.18 -0.17 -0.04 2.39 2.24 1ozgA1 GLN 420 HE21 -0.10 -0.03 -0.02 -0.04 6.97 6.78 1ozgA1 GLN 420 HE22 -0.10 0.12 -0.02 -0.04 7.69 7.65 1ozgA1 THR 421 H -0.07 0.04 -0.24 -0.55 8.28 7.46 1ozgA1 THR 421 HA -0.08 0.10 0.43 -0.75 4.39 4.09 1ozgA1 THR 421 HB -0.15 -0.03 0.03 -0.04 4.32 4.13 1ozgA1 THR 421 HG23 0.01 0.04 -0.17 -0.04 1.22 1.06 1ozgA1 MET 422 H -0.10 0.18 0.20 -0.55 8.47 8.21 1ozgA1 MET 422 HA -0.12 -0.06 0.73 -0.75 4.52 4.32 1ozgA1 MET 422 HB2 -0.00 -0.21 0.18 -0.04 2.15 2.08 1ozgA1 MET 422 HB3 -0.05 0.10 0.13 -0.04 2.03 2.17 1ozgA1 MET 422 HG2 -0.07 0.07 0.11 -0.04 2.63 2.69 1ozgA1 MET 422 HG3 -0.05 0.04 -0.17 -0.04 2.56 2.34 1ozgA1 MET 422 HE3 0.10 -0.08 -0.34 -0.04 2.10 1.74 1ozgA1 GLY 423 H -0.11 -0.05 0.23 -0.55 8.43 7.94 1ozgA1 GLY 423 HA2 -0.13 0.13 0.32 -0.51 4.01 3.81 1ozgA1 GLY 423 HA3 -0.15 0.22 0.56 -0.51 4.01 4.12 1ozgA1 VAL 424 H -0.56 0.09 -0.17 -0.55 8.24 7.05 1ozgA1 VAL 424 HA -1.34 0.17 0.42 -0.75 4.13 2.62 1ozgA1 VAL 424 HB -3.04 0.08 -0.08 -0.04 2.12 -0.95 1ozgA1 VAL 424 HG13 -1.41 0.02 -0.18 -0.04 0.97 -0.64 1ozgA1 VAL 424 HG23 -0.98 0.01 -0.05 -0.04 0.95 -0.11 1ozgA1 ALA 425 H -0.30 -0.10 -0.19 -0.55 8.40 7.27 1ozgA1 ALA 425 HA 0.12 0.17 0.12 -0.75 4.34 3.99 1ozgA1 ALA 425 HB3 0.10 -0.02 -0.19 -0.04 1.41 1.25 1ozgA1 LEU 426 H 0.00 0.02 -0.25 -0.55 8.37 7.60 1ozgA1 LEU 426 HA 0.13 0.09 0.24 -0.75 4.35 4.06 1ozgA1 LEU 426 HB2 -0.24 -0.07 -0.07 -0.04 1.64 1.22 1ozgA1 LEU 426 HB3 -0.13 0.04 -0.07 -0.04 1.64 1.44 1ozgA1 LEU 426 HG -0.05 0.03 -0.35 -0.04 1.64 1.23 1ozgA1 LEU 426 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.78 1ozgA1 LEU 426 HD23 -0.22 0.01 -0.22 -0.04 0.89 0.42 1ozgA1 PRO 427 HA 0.06 0.06 0.38 -0.51 4.44 4.42 1ozgA1 PRO 427 HB2 0.07 0.08 -0.04 -0.04 2.28 2.34 1ozgA1 PRO 427 HB3 0.11 0.07 0.09 -0.04 2.02 2.26 1ozgA1 PRO 427 HG2 0.08 0.08 0.05 -0.04 2.03 2.20 1ozgA1 PRO 427 HG3 0.02 -0.01 0.05 -0.04 2.03 2.04 1ozgA1 PRO 427 HD2 -0.21 0.14 -0.36 -0.04 3.68 3.21 1ozgA1 PRO 427 HD3 -0.10 -0.04 -0.04 -0.04 3.65 3.43 1ozgA1 TRP 428 H 0.07 0.53 -0.32 -0.55 7.97 7.71 1ozgA1 TRP 428 HA 0.02 0.08 0.29 -0.75 4.62 4.25 1ozgA1 TRP 428 HB2 -0.01 0.07 0.07 -0.04 3.23 3.32 1ozgA1 TRP 428 HB3 0.01 -0.02 -0.11 -0.04 3.23 3.07 1ozgA1 TRP 428 HD1 0.04 0.20 -0.06 -0.04 7.22 7.36 1ozgA1 TRP 428 HE1 0.07 -0.02 -0.07 -0.04 10.20 10.14 1ozgA1 TRP 428 HE3 -0.02 -0.08 -0.17 -0.04 7.59 7.29 1ozgA1 TRP 428 HZ2 -0.02 -0.01 -0.09 -0.04 7.44 7.28 1ozgA1 TRP 428 HZ3 0.00 0.21 -0.18 -0.04 7.13 7.12 1ozgA1 TRP 428 HH2 -0.02 0.17 -0.15 -0.04 7.19 7.15 1ozgA1 ALA 429 H 0.23 0.49 -0.25 -0.55 8.40 8.32 1ozgA1 ALA 429 HA 0.18 0.05 0.28 -0.75 4.34 4.10 1ozgA1 ALA 429 HB3 0.15 0.01 -0.10 -0.04 1.41 1.43 1ozgA1 ILE 430 H 0.14 0.46 -0.14 -0.55 8.25 8.17 1ozgA1 ILE 430 HA 0.22 0.07 0.36 -0.75 4.18 4.07 1ozgA1 ILE 430 HB 0.11 0.02 0.09 -0.04 1.89 2.07 1ozgA1 ILE 430 HG12 0.03 0.02 -0.06 -0.04 1.49 1.44 1ozgA1 ILE 430 HG13 0.06 0.12 -0.05 -0.04 1.21 1.31 1ozgA1 ILE 430 HG23 0.21 0.00 -0.16 -0.04 0.93 0.94 1ozgA1 ILE 430 HD13 0.03 -0.04 -0.12 -0.04 0.88 0.71 1ozgA1 GLY 431 H 0.14 0.51 -0.21 -0.55 8.43 8.32 1ozgA1 GLY 431 HA2 0.18 0.01 0.37 -0.51 4.01 4.06 1ozgA1 GLY 431 HA3 0.07 0.09 0.34 -0.51 4.01 4.00 1ozgA1 ALA 432 H 0.16 0.55 -0.15 -0.55 8.40 8.41 1ozgA1 ALA 432 HA 0.07 0.04 0.27 -0.75 4.34 3.97 1ozgA1 ALA 432 HB3 0.09 -0.00 -0.02 -0.04 1.41 1.43 1ozgA1 TRP 433 H 0.34 0.46 -0.44 -0.55 7.97 7.78 1ozgA1 TRP 433 HA 0.05 0.12 0.28 -0.75 4.62 4.32 1ozgA1 TRP 433 HB2 0.06 -0.02 -0.04 -0.04 3.23 3.19 1ozgA1 TRP 433 HB3 0.08 0.05 0.07 -0.04 3.23 3.38 1ozgA1 TRP 433 HD1 0.05 0.21 0.03 -0.04 7.22 7.47 1ozgA1 TRP 433 HE1 0.04 0.26 0.14 -0.04 10.20 10.60 1ozgA1 TRP 433 HE3 0.09 0.02 -0.14 -0.04 7.59 7.52 1ozgA1 TRP 433 HZ2 0.04 0.09 0.08 -0.04 7.44 7.61 1ozgA1 TRP 433 HZ3 0.07 -0.04 -0.07 -0.04 7.13 7.05 1ozgA1 TRP 433 HH2 0.05 0.09 -0.03 -0.04 7.19 7.26 1ozgA1 LEU 434 H 0.29 0.47 -0.17 -0.55 8.37 8.41 1ozgA1 LEU 434 HA -0.36 0.03 0.34 -0.75 4.35 3.61 1ozgA1 LEU 434 HB2 0.24 0.09 0.09 -0.04 1.64 2.02 1ozgA1 LEU 434 HB3 0.11 -0.05 -0.01 -0.04 1.64 1.65 1ozgA1 LEU 434 HG 0.54 0.13 0.03 -0.04 1.64 2.29 1ozgA1 LEU 434 HD13 0.45 -0.05 -0.10 -0.04 0.93 1.19 1ozgA1 LEU 434 HD23 0.25 -0.00 -0.02 -0.04 0.89 1.07 1ozgA1 VAL 435 H -0.00 0.27 -0.57 -0.55 8.24 7.39 1ozgA1 VAL 435 HA -0.04 0.02 0.50 -0.75 4.13 3.86 1ozgA1 VAL 435 HB -0.01 0.16 0.06 -0.04 2.12 2.29 1ozgA1 VAL 435 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 1ozgA1 VAL 435 HG23 0.05 0.03 0.01 -0.04 0.95 0.99 1ozgA1 ASN 436 H -0.18 0.34 -0.31 -0.55 8.53 7.83 1ozgA1 ASN 436 HA -0.16 0.12 0.77 -0.75 4.76 4.74 1ozgA1 ASN 436 HB2 -0.06 0.05 0.13 -0.04 2.88 2.96 1ozgA1 ASN 436 HB3 -0.07 -0.12 0.15 -0.04 2.79 2.71 1ozgA1 ASN 436 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.93 1ozgA1 ASN 436 HD22 -0.05 -0.08 0.04 -0.04 7.74 7.61 1ozgA1 PRO 437 HA -1.75 0.12 0.44 -0.51 4.44 2.74 1ozgA1 PRO 437 HB2 -0.45 -0.02 0.05 -0.04 2.28 1.81 1ozgA1 PRO 437 HB3 -1.37 0.02 0.09 -0.04 2.02 0.72 1ozgA1 PRO 437 HG2 -0.24 -0.06 0.00 -0.04 2.03 1.69 1ozgA1 PRO 437 HG3 -0.31 0.02 0.03 -0.04 2.03 1.74 1ozgA1 PRO 437 HD2 -0.24 0.09 -0.03 -0.04 3.68 3.46 1ozgA1 PRO 437 HD3 -0.43 0.33 -0.24 -0.04 3.65 3.27 1ozgA1 GLU 438 H -0.15 0.02 -0.54 -0.55 8.60 7.39 1ozgA1 GLU 438 HA 0.05 0.13 0.67 -0.75 4.29 4.38 1ozgA1 GLU 438 HB2 0.01 -0.04 0.12 -0.04 2.09 2.14 1ozgA1 GLU 438 HB3 -0.03 -0.04 0.04 -0.04 1.99 1.92 1ozgA1 GLU 438 HG2 -0.01 0.05 -0.23 -0.04 2.34 2.11 1ozgA1 GLU 438 HG3 -0.02 -0.06 -0.02 -0.04 2.34 2.20 1ozgA1 ARG 439 H -0.02 0.55 -0.04 -0.55 8.46 8.40 1ozgA1 ARG 439 HA 0.08 0.12 0.98 -0.75 4.34 4.77 1ozgA1 ARG 439 HB2 0.03 0.07 0.12 -0.04 1.90 2.09 1ozgA1 ARG 439 HB3 0.06 0.16 0.25 -0.04 1.80 2.23 1ozgA1 ARG 439 HG2 0.03 -0.01 0.00 -0.04 1.67 1.65 1ozgA1 ARG 439 HG3 -0.00 -0.13 -0.09 -0.04 1.67 1.41 1ozgA1 ARG 439 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1ozgA1 ARG 439 HD3 0.02 0.14 0.05 -0.04 3.22 3.39 1ozgA1 LYS 440 H 0.10 0.15 0.27 -0.55 8.42 8.38 1ozgA1 LYS 440 HA 0.20 0.32 0.86 -0.75 4.32 4.94 1ozgA1 LYS 440 HB2 0.09 0.02 0.09 -0.04 1.87 2.03 1ozgA1 LYS 440 HB3 0.07 -0.10 0.09 -0.04 1.79 1.81 1ozgA1 LYS 440 HG2 0.05 -0.06 -0.02 -0.04 1.46 1.39 1ozgA1 LYS 440 HG3 0.07 -0.05 -0.00 -0.04 1.46 1.43 1ozgA1 LYS 440 HD2 0.07 0.20 0.10 -0.04 1.69 2.01 1ozgA1 LYS 440 HD3 0.06 -0.00 0.03 -0.04 1.68 1.74 1ozgA1 LYS 440 HE2 0.02 -0.10 0.07 -0.04 2.99 2.94 1ozgA1 LYS 440 HE3 0.02 -0.16 -0.16 -0.04 2.99 2.65 1ozgA1 VAL 441 H 0.13 0.53 0.37 -0.55 8.24 8.72 1ozgA1 VAL 441 HA 0.10 0.17 1.02 -0.75 4.13 4.67 1ozgA1 VAL 441 HB 0.16 -0.03 0.01 -0.04 2.12 2.22 1ozgA1 VAL 441 HG13 0.13 -0.05 -0.22 -0.04 0.97 0.79 1ozgA1 VAL 441 HG23 0.25 0.04 -0.32 -0.04 0.95 0.88 1ozgA1 VAL 442 H 0.07 0.79 0.35 -0.55 8.24 8.90 1ozgA1 VAL 442 HA 0.04 0.26 1.16 -0.75 4.13 4.83 1ozgA1 VAL 442 HB 0.04 0.02 0.14 -0.04 2.12 2.28 1ozgA1 VAL 442 HG13 0.01 -0.03 -0.17 -0.04 0.97 0.75 1ozgA1 VAL 442 HG23 0.03 0.01 -0.13 -0.04 0.95 0.82 1ozgA1 SER 443 H 0.03 0.68 0.33 -0.55 8.46 8.95 1ozgA1 SER 443 HA 0.05 0.28 1.06 -0.75 4.49 5.13 1ozgA1 SER 443 HB2 0.21 -0.20 -0.30 -0.04 3.95 3.61 1ozgA1 SER 443 HB3 0.16 0.09 -0.19 -0.04 3.93 3.96 1ozgA1 VAL 444 H -0.05 0.59 0.34 -0.55 8.24 8.57 1ozgA1 VAL 444 HA -0.43 0.27 1.13 -0.75 4.13 4.35 1ozgA1 VAL 444 HB -0.06 0.11 -0.13 -0.04 2.12 2.00 1ozgA1 VAL 444 HG13 -0.05 0.03 0.03 -0.04 0.97 0.94 1ozgA1 VAL 444 HG23 -0.19 -0.03 -0.09 -0.04 0.95 0.60 1ozgA1 SER 445 H -0.49 0.76 0.40 -0.55 8.46 8.58 1ozgA1 SER 445 HA -0.86 0.02 0.62 -0.75 4.49 3.51 1ozgA1 SER 445 HB2 0.02 -0.25 0.16 -0.04 3.95 3.84 1ozgA1 SER 445 HB3 0.08 0.04 -0.24 -0.04 3.93 3.78 1ozgA1 GLY 446 H -0.07 0.01 0.21 -0.55 8.43 8.03 1ozgA1 GLY 446 HA2 -0.05 0.35 1.01 -0.51 4.01 4.82 1ozgA1 GLY 446 HA3 0.20 -0.07 0.50 -0.51 4.01 4.13 1ozgA1 ASP 447 H 0.18 0.20 0.33 -0.55 8.40 8.56 1ozgA1 ASP 447 HA 0.04 0.17 0.52 -0.75 4.63 4.60 1ozgA1 ASP 447 HB2 0.39 0.13 0.02 -0.04 2.71 3.21 1ozgA1 ASP 447 HB3 0.22 0.07 0.12 -0.04 2.70 3.08 1ozgA1 GLY 448 H 0.34 0.01 -0.03 -0.55 8.43 8.20 1ozgA1 GLY 448 HA2 0.32 0.19 0.38 -0.51 4.01 4.38 1ozgA1 GLY 448 HA3 0.51 0.03 0.32 -0.51 4.01 4.36 1ozgA1 GLY 449 H 0.21 0.00 -0.01 -0.55 8.43 8.08 1ozgA1 GLY 449 HA2 0.04 0.17 0.36 -0.51 4.01 4.07 1ozgA1 GLY 449 HA3 0.08 -0.10 0.38 -0.51 4.01 3.86 1ozgA1 PHE 450 H 0.21 0.31 -0.34 -0.55 8.34 7.96 1ozgA1 PHE 450 HA -0.09 0.02 0.36 -0.75 4.62 4.16 1ozgA1 PHE 450 HB2 -0.02 0.05 0.01 -0.04 3.15 3.15 1ozgA1 PHE 450 HB3 -0.08 0.02 0.10 -0.04 3.06 3.06 1ozgA1 PHE 450 HD2 -0.28 -0.01 -0.13 -0.04 7.28 6.82 1ozgA1 PHE 450 HE2 -0.26 0.05 -0.12 -0.04 7.38 7.01 1ozgA1 PHE 450 HZ 0.13 0.09 -0.11 -0.04 7.32 7.39 1ozgA1 LEU 451 H 0.09 0.44 -0.21 -0.55 8.37 8.14 1ozgA1 LEU 451 HA -0.27 0.04 0.40 -0.75 4.35 3.76 1ozgA1 LEU 451 HB2 0.03 0.14 0.15 -0.04 1.64 1.91 1ozgA1 LEU 451 HB3 -0.05 0.05 -0.01 -0.04 1.64 1.60 1ozgA1 LEU 451 HG -0.04 0.01 0.07 -0.04 1.64 1.64 1ozgA1 LEU 451 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.76 1ozgA1 LEU 451 HD23 -0.11 -0.00 -0.02 -0.04 0.89 0.72 1ozgA1 GLN 452 H -0.08 0.24 -0.65 -0.55 8.47 7.44 1ozgA1 GLN 452 HA -0.08 0.17 0.71 -0.75 4.36 4.40 1ozgA1 GLN 452 HB2 -0.07 0.04 0.03 -0.04 2.15 2.12 1ozgA1 GLN 452 HB3 -0.07 0.01 0.04 -0.04 2.02 1.95 1ozgA1 GLN 452 HG2 -0.02 0.02 -0.09 -0.04 2.40 2.27 1ozgA1 GLN 452 HG3 0.01 0.04 -0.04 -0.04 2.39 2.35 1ozgA1 GLN 452 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 1ozgA1 GLN 452 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 1ozgA1 SER 453 H -0.21 0.29 -0.04 -0.55 8.46 7.95 1ozgA1 SER 453 HA -0.10 0.17 0.87 -0.75 4.49 4.67 1ozgA1 SER 453 HB2 -0.07 -0.06 0.16 -0.04 3.95 3.93 1ozgA1 SER 453 HB3 -0.07 0.09 -0.04 -0.04 3.93 3.88 1ozgA1 SER 454 H -0.37 0.32 0.07 -0.55 8.46 7.93 1ozgA1 SER 454 HA -0.49 0.06 0.33 -0.75 4.49 3.64 1ozgA1 SER 454 HB2 -0.54 0.00 0.02 -0.04 3.95 3.40 1ozgA1 SER 454 HB3 -1.82 0.10 0.01 -0.04 3.93 2.18 1ozgA1 MET 455 H -0.07 0.11 -0.62 -0.55 8.47 7.34 1ozgA1 MET 455 HA 0.20 0.13 0.39 -0.75 4.52 4.50 1ozgA1 MET 455 HB2 0.10 0.06 0.04 -0.04 2.15 2.31 1ozgA1 MET 455 HB3 0.07 0.04 -0.00 -0.04 2.03 2.11 1ozgA1 MET 455 HG2 0.06 -0.04 -0.27 -0.04 2.63 2.34 1ozgA1 MET 455 HG3 0.10 0.07 -0.23 -0.04 2.56 2.46 1ozgA1 MET 455 HE3 -0.02 0.06 -0.05 -0.04 2.10 2.05 1ozgA1 GLU 456 H -0.07 0.60 -0.30 -0.55 8.60 8.28 1ozgA1 GLU 456 HA 0.03 0.00 0.49 -0.75 4.29 4.05 1ozgA1 GLU 456 HB2 -0.06 0.14 0.02 -0.04 2.09 2.16 1ozgA1 GLU 456 HB3 0.00 0.03 0.09 -0.04 1.99 2.07 1ozgA1 GLU 456 HG2 0.01 0.06 0.10 -0.04 2.34 2.46 1ozgA1 GLU 456 HG3 0.03 0.03 0.05 -0.04 2.34 2.41 1ozgA1 LEU 457 H -0.26 0.59 -0.59 -0.55 8.37 7.56 1ozgA1 LEU 457 HA -0.20 0.05 0.42 -0.75 4.35 3.87 1ozgA1 LEU 457 HB2 -1.34 0.22 0.12 -0.04 1.64 0.60 1ozgA1 LEU 457 HB3 -1.01 0.04 -0.06 -0.04 1.64 0.57 1ozgA1 LEU 457 HG -0.30 -0.09 0.01 -0.04 1.64 1.22 1ozgA1 LEU 457 HD13 -0.23 -0.00 -0.05 -0.04 0.93 0.61 1ozgA1 LEU 457 HD23 -0.11 0.01 -0.05 -0.04 0.89 0.70 1ozgA1 GLU 458 H 0.07 0.34 -0.21 -0.55 8.60 8.26 1ozgA1 GLU 458 HA 0.23 0.17 0.48 -0.75 4.29 4.41 1ozgA1 GLU 458 HB2 0.38 -0.01 0.13 -0.04 2.09 2.55 1ozgA1 GLU 458 HB3 0.15 -0.00 0.10 -0.04 1.99 2.20 1ozgA1 GLU 458 HG2 0.11 0.08 0.08 -0.04 2.34 2.57 1ozgA1 GLU 458 HG3 0.07 -0.03 0.02 -0.04 2.34 2.37 1ozgA1 THR 459 H 0.05 0.00 -0.25 -0.55 8.28 7.54 1ozgA1 THR 459 HA 0.07 0.12 0.39 -0.75 4.39 4.22 1ozgA1 THR 459 HB 0.05 0.11 0.17 -0.04 4.32 4.61 1ozgA1 THR 459 HG23 0.13 0.02 -0.12 -0.04 1.22 1.21 1ozgA1 ALA 460 H -0.01 0.41 -0.22 -0.55 8.40 8.02 1ozgA1 ALA 460 HA -0.06 0.03 0.37 -0.75 4.34 3.93 1ozgA1 ALA 460 HB3 -0.08 0.03 0.08 -0.04 1.41 1.40 1ozgA1 VAL 461 H -0.01 0.46 -0.14 -0.55 8.24 8.00 1ozgA1 VAL 461 HA -0.03 0.08 0.47 -0.75 4.13 3.89 1ozgA1 VAL 461 HB 0.06 0.03 0.14 -0.04 2.12 2.31 1ozgA1 VAL 461 HG13 0.03 0.03 -0.09 -0.04 0.97 0.90 1ozgA1 VAL 461 HG23 0.04 0.03 -0.17 -0.04 0.95 0.80 1ozgA1 ARG 462 H 0.03 0.47 -0.16 -0.55 8.46 8.26 1ozgA1 ARG 462 HA 0.04 0.00 0.40 -0.75 4.34 4.03 1ozgA1 ARG 462 HB2 0.05 0.08 0.16 -0.04 1.90 2.16 1ozgA1 ARG 462 HB3 0.06 0.10 0.09 -0.04 1.80 2.01 1ozgA1 ARG 462 HG2 0.05 0.02 0.03 -0.04 1.67 1.74 1ozgA1 ARG 462 HG3 0.04 -0.06 0.07 -0.04 1.67 1.68 1ozgA1 ARG 462 HD2 0.07 0.04 0.00 -0.04 3.22 3.28 1ozgA1 ARG 462 HD3 0.05 -0.07 0.01 -0.04 3.22 3.17 1ozgA1 LEU 463 H 0.01 0.33 -0.31 -0.55 8.37 7.86 1ozgA1 LEU 463 HA 0.11 0.11 0.65 -0.75 4.35 4.46 1ozgA1 LEU 463 HB2 -0.01 -0.04 0.05 -0.04 1.64 1.61 1ozgA1 LEU 463 HB3 0.25 -0.01 0.06 -0.04 1.64 1.90 1ozgA1 LEU 463 HG 0.12 0.10 0.02 -0.04 1.64 1.83 1ozgA1 LEU 463 HD13 0.24 -0.04 -0.10 -0.04 0.93 0.99 1ozgA1 LEU 463 HD23 0.18 -0.00 -0.03 -0.04 0.89 0.99 1ozgA1 LYS 464 H -0.05 0.24 -0.43 -0.55 8.42 7.63 1ozgA1 LYS 464 HA -0.10 0.00 0.37 -0.75 4.32 3.85 1ozgA1 LYS 464 HB2 0.04 0.17 0.12 -0.04 1.87 2.15 1ozgA1 LYS 464 HB3 -0.02 -0.05 0.17 -0.04 1.79 1.85 1ozgA1 LYS 464 HG2 0.01 0.06 0.03 -0.04 1.46 1.52 1ozgA1 LYS 464 HG3 0.03 0.04 -0.36 -0.04 1.46 1.14 1ozgA1 LYS 464 HD2 0.07 -0.01 -0.02 -0.04 1.69 1.68 1ozgA1 LYS 464 HD3 0.03 -0.03 0.02 -0.04 1.68 1.66 1ozgA1 LYS 464 HE2 0.05 0.02 -0.02 -0.04 2.99 3.00 1ozgA1 LYS 464 HE3 0.04 -0.09 0.01 -0.04 2.99 2.91 1ozgA1 ALA 465 H -0.36 0.45 -0.07 -0.55 8.40 7.88 1ozgA1 ALA 465 HA -2.63 0.12 0.33 -0.75 4.34 1.41 1ozgA1 ALA 465 HB3 -0.47 -0.05 0.01 -0.04 1.41 0.86 1ozgA1 ASN 466 H -2.06 0.23 0.11 -0.55 8.53 6.27 1ozgA1 ASN 466 HA -0.21 0.11 0.50 -0.75 4.76 4.41 1ozgA1 ASN 466 HB2 0.09 0.08 0.15 -0.04 2.88 3.16 1ozgA1 ASN 466 HB3 0.21 0.10 0.27 -0.04 2.79 3.33 1ozgA1 ASN 466 HD21 0.09 0.01 -0.02 -0.04 7.03 7.07 1ozgA1 ASN 466 HD22 0.20 0.09 -0.12 -0.04 7.74 7.86 1ozgA1 VAL 467 H -0.22 0.47 -0.27 -0.55 8.24 7.67 1ozgA1 VAL 467 HA 0.00 0.31 0.99 -0.75 4.13 4.68 1ozgA1 VAL 467 HB -0.08 -0.05 -0.08 -0.04 2.12 1.87 1ozgA1 VAL 467 HG13 0.07 -0.04 -0.32 -0.04 0.97 0.64 1ozgA1 VAL 467 HG23 -0.06 -0.02 -0.39 -0.04 0.95 0.44 1ozgA1 LEU 468 H 0.03 0.69 0.39 -0.55 8.37 8.94 1ozgA1 LEU 468 HA 0.03 0.24 1.02 -0.75 4.35 4.89 1ozgA1 LEU 468 HB2 0.00 0.19 -0.06 -0.04 1.64 1.73 1ozgA1 LEU 468 HB3 0.01 0.01 0.19 -0.04 1.64 1.81 1ozgA1 LEU 468 HG -0.02 -0.14 -0.34 -0.04 1.64 1.10 1ozgA1 LEU 468 HD13 -0.02 0.02 -0.21 -0.04 0.93 0.68 1ozgA1 LEU 468 HD23 -0.05 -0.00 -0.14 -0.04 0.89 0.66 1ozgA1 HIS 469 H 0.12 0.76 0.37 -0.55 8.41 9.11 1ozgA1 HIS 469 HA 0.01 0.26 1.07 -0.75 4.63 5.21 1ozgA1 HIS 469 HB2 0.04 0.02 -0.04 -0.04 3.26 3.25 1ozgA1 HIS 469 HB3 0.03 -0.03 0.11 -0.04 3.20 3.26 1ozgA1 HIS 469 HD2 -0.25 -0.07 -0.41 -0.04 6.97 6.20 1ozgA1 HIS 469 HE1 0.02 -0.19 -0.31 -0.04 7.75 7.23 1ozgA1 LEU 470 H -0.48 0.83 0.47 -0.55 8.37 8.64 1ozgA1 LEU 470 HA -0.14 0.21 1.01 -0.75 4.35 4.68 1ozgA1 LEU 470 HB2 -0.08 -0.09 0.15 -0.04 1.64 1.58 1ozgA1 LEU 470 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.50 1ozgA1 LEU 470 HG -0.07 0.14 -0.13 -0.04 1.64 1.54 1ozgA1 LEU 470 HD13 0.02 -0.00 -0.11 -0.04 0.93 0.80 1ozgA1 LEU 470 HD23 -0.07 0.02 -0.21 -0.04 0.89 0.58 1ozgA1 ILE 471 H -0.18 0.80 0.35 -0.55 8.25 8.66 1ozgA1 ILE 471 HA -0.22 0.25 1.04 -0.75 4.18 4.51 1ozgA1 ILE 471 HB -0.49 -0.08 0.11 -0.04 1.89 1.39 1ozgA1 ILE 471 HG12 -0.61 -0.01 -0.27 -0.04 1.49 0.56 1ozgA1 ILE 471 HG13 -0.39 0.10 -0.35 -0.04 1.21 0.52 1ozgA1 ILE 471 HG23 -0.59 -0.02 -0.44 -0.04 0.93 -0.16 1ozgA1 ILE 471 HD13 -1.65 -0.01 -0.16 -0.04 0.88 -0.98 1ozgA1 TRP 472 H 0.08 0.61 0.37 -0.55 7.97 8.48 1ozgA1 TRP 472 HA -0.19 0.29 0.74 -0.75 4.62 4.70 1ozgA1 TRP 472 HB2 -0.10 -0.15 0.21 -0.04 3.23 3.16 1ozgA1 TRP 472 HB3 -0.09 -0.04 0.02 -0.04 3.23 3.07 1ozgA1 TRP 472 HD1 -0.27 -0.00 -0.24 -0.04 7.22 6.68 1ozgA1 TRP 472 HE1 -0.08 0.11 -0.14 -0.04 10.20 10.05 1ozgA1 TRP 472 HE3 0.01 -0.08 -0.08 -0.04 7.59 7.39 1ozgA1 TRP 472 HZ2 0.07 0.12 -0.15 -0.04 7.44 7.44 1ozgA1 TRP 472 HZ3 -0.24 -0.03 -0.05 -0.04 7.13 6.77 1ozgA1 TRP 472 HH2 -0.08 0.10 -0.03 -0.04 7.19 7.15 1ozgA1 VAL 473 H -0.10 0.88 0.26 -0.55 8.24 8.74 1ozgA1 VAL 473 HA 0.04 -0.04 1.00 -0.75 4.13 4.38 1ozgA1 VAL 473 HB -0.04 0.02 -0.01 -0.04 2.12 2.05 1ozgA1 VAL 473 HG13 0.18 0.01 -0.08 -0.04 0.97 1.03 1ozgA1 VAL 473 HG23 -0.11 0.04 -0.15 -0.04 0.95 0.70 1ozgA1 ASP 474 H 0.09 -0.08 0.34 -0.55 8.40 8.20 1ozgA1 ASP 474 HA -0.06 0.33 0.96 -0.75 4.63 5.10 1ozgA1 ASP 474 HB2 0.08 0.09 0.14 -0.04 2.71 2.98 1ozgA1 ASP 474 HB3 -0.03 -0.02 -0.08 -0.04 2.70 2.53 1ozgA1 ASN 475 H 0.10 -0.16 0.23 -0.55 8.53 8.15 1ozgA1 ASN 475 HA 0.18 0.03 0.30 -0.75 4.76 4.51 1ozgA1 ASN 475 HB2 -0.07 0.25 0.20 -0.04 2.88 3.22 1ozgA1 ASN 475 HB3 -0.02 0.23 0.13 -0.04 2.79 3.09 1ozgA1 ASN 475 HD21 0.02 -0.01 -0.09 -0.04 7.03 6.91 1ozgA1 ASN 475 HD22 -0.01 0.10 -0.12 -0.04 7.74 7.67 1ozgA1 GLY 476 H -0.31 -0.00 0.11 -0.55 8.43 7.68 1ozgA1 GLY 476 HA2 -1.84 0.08 0.35 -0.51 4.01 2.08 1ozgA1 GLY 476 HA3 -0.52 0.26 0.47 -0.51 4.01 3.71 1ozgA1 TYR 477 H -0.21 0.63 0.19 -0.55 8.29 8.35 1ozgA1 TYR 477 HA 0.11 -0.01 0.79 -0.75 4.56 4.70 1ozgA1 TYR 477 HB2 0.04 0.09 0.32 -0.04 3.06 3.46 1ozgA1 TYR 477 HB3 0.05 -0.05 0.20 -0.04 2.98 3.14 1ozgA1 TYR 477 HD2 0.16 0.02 0.12 -0.04 7.15 7.41 1ozgA1 TYR 477 HE2 0.17 0.03 -0.00 -0.04 6.85 7.01 1ozgA1 ASN 478 H 0.15 0.26 0.00 -0.55 8.53 8.40 1ozgA1 ASN 478 HA 0.03 0.16 0.34 -0.75 4.76 4.54 1ozgA1 ASN 478 HB2 0.22 0.08 0.08 -0.04 2.88 3.22 1ozgA1 ASN 478 HB3 -0.07 -0.17 0.15 -0.04 2.79 2.67 1ozgA1 ASN 478 HD21 0.03 0.11 -0.02 -0.04 7.03 7.11 1ozgA1 ASN 478 HD22 0.11 0.04 -0.00 -0.04 7.74 7.85 1ozgA1 MET 479 H 0.00 -0.01 0.02 -0.55 8.47 7.93 1ozgA1 MET 479 HA -0.11 0.13 0.39 -0.75 4.52 4.17 1ozgA1 MET 479 HB2 -0.14 -0.31 0.09 -0.04 2.15 1.75 1ozgA1 MET 479 HB3 -0.07 0.04 0.05 -0.04 2.03 2.02 1ozgA1 MET 479 HG2 -0.11 0.13 -0.20 -0.04 2.63 2.41 1ozgA1 MET 479 HG3 -0.14 0.06 0.02 -0.04 2.56 2.46 1ozgA1 MET 479 HE3 -0.24 0.01 -0.17 -0.04 2.10 1.65 1ozgA1 VAL 480 H 0.03 0.08 -0.33 -0.55 8.24 7.47 1ozgA1 VAL 480 HA -0.02 0.19 0.62 -0.75 4.13 4.16 1ozgA1 VAL 480 HB 0.07 0.06 0.10 -0.04 2.12 2.31 1ozgA1 VAL 480 HG13 0.02 0.03 0.00 -0.04 0.97 0.97 1ozgA1 VAL 480 HG23 -0.05 -0.01 0.01 -0.04 0.95 0.85 1ozgA1 ALA 481 H 0.04 0.36 0.03 -0.55 8.40 8.28 1ozgA1 ALA 481 HA 0.04 0.03 0.45 -0.75 4.34 4.11 1ozgA1 ALA 481 HB3 0.02 0.01 0.07 -0.04 1.41 1.48 1ozgA1 ILE 482 H -0.03 0.56 -0.09 -0.55 8.25 8.14 1ozgA1 ILE 482 HA -0.01 0.06 0.44 -0.75 4.18 3.91 1ozgA1 ILE 482 HB -0.04 0.04 0.01 -0.04 1.89 1.86 1ozgA1 ILE 482 HG12 -0.07 0.09 0.11 -0.04 1.49 1.58 1ozgA1 ILE 482 HG13 -0.07 0.13 -0.10 -0.04 1.21 1.13 1ozgA1 ILE 482 HG23 -0.04 -0.00 -0.00 -0.04 0.93 0.85 1ozgA1 ILE 482 HD13 -0.11 -0.04 -0.03 -0.04 0.88 0.67 1ozgA1 GLN 483 H -0.04 0.22 -0.42 -0.55 8.47 7.68 1ozgA1 GLN 483 HA -0.08 0.12 0.57 -0.75 4.36 4.22 1ozgA1 GLN 483 HB2 -0.04 0.08 0.16 -0.04 2.15 2.30 1ozgA1 GLN 483 HB3 -0.07 0.02 0.07 -0.04 2.02 2.00 1ozgA1 GLN 483 HG2 -0.07 -0.03 0.01 -0.04 2.40 2.27 1ozgA1 GLN 483 HG3 -0.06 0.34 0.21 -0.04 2.39 2.84 1ozgA1 GLN 483 HE21 -0.08 -0.01 -0.03 -0.04 6.97 6.80 1ozgA1 GLN 483 HE22 -0.07 0.06 -0.09 -0.04 7.69 7.54 1ozgA1 GLU 484 H -0.00 0.40 -0.07 -0.55 8.60 8.38 1ozgA1 GLU 484 HA -0.07 0.08 0.47 -0.75 4.29 4.01 1ozgA1 GLU 484 HB2 0.08 0.02 0.20 -0.04 2.09 2.34 1ozgA1 GLU 484 HB3 0.23 0.12 0.13 -0.04 1.99 2.43 1ozgA1 GLU 484 HG2 0.18 0.00 0.06 -0.04 2.34 2.55 1ozgA1 GLU 484 HG3 0.07 0.30 0.12 -0.04 2.34 2.79 1ozgA1 GLU 485 H -0.00 0.59 -0.06 -0.55 8.60 8.58 1ozgA1 GLU 485 HA 0.02 -0.09 0.38 -0.75 4.29 3.85 1ozgA1 GLU 485 HB2 0.01 0.01 0.04 -0.04 2.09 2.11 1ozgA1 GLU 485 HB3 -0.01 0.06 0.09 -0.04 1.99 2.09 1ozgA1 GLU 485 HG2 0.00 0.07 -0.17 -0.04 2.34 2.20 1ozgA1 GLU 485 HG3 0.02 -0.02 -0.06 -0.04 2.34 2.23 1ozgA1 LYS 486 H -0.07 0.38 -0.35 -0.55 8.42 7.82 1ozgA1 LYS 486 HA -0.05 0.05 0.42 -0.75 4.32 3.98 1ozgA1 LYS 486 HB2 -0.06 0.04 0.15 -0.04 1.87 1.96 1ozgA1 LYS 486 HB3 -0.10 0.07 0.09 -0.04 1.79 1.81 1ozgA1 LYS 486 HG2 -0.06 0.03 0.04 -0.04 1.46 1.43 1ozgA1 LYS 486 HG3 -0.04 -0.05 0.05 -0.04 1.46 1.38 1ozgA1 LYS 486 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 1ozgA1 LYS 486 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.53 1ozgA1 LYS 486 HE2 -0.10 0.04 -0.06 -0.04 2.99 2.83 1ozgA1 LYS 486 HE3 -0.08 0.01 -0.10 -0.04 2.99 2.79 1ozgA1 LYS 487 H -0.28 0.25 -0.28 -0.55 8.42 7.55 1ozgA1 LYS 487 HA -0.22 0.17 0.82 -0.75 4.32 4.34 1ozgA1 LYS 487 HB2 -1.17 0.00 0.16 -0.04 1.87 0.82 1ozgA1 LYS 487 HB3 -0.75 -0.05 0.05 -0.04 1.79 1.00 1ozgA1 LYS 487 HG2 -0.21 -0.00 -0.03 -0.04 1.46 1.18 1ozgA1 LYS 487 HG3 -0.26 0.13 0.05 -0.04 1.46 1.34 1ozgA1 LYS 487 HD2 -0.22 -0.02 0.00 -0.04 1.69 1.41 1ozgA1 LYS 487 HD3 -0.13 -0.03 -0.00 -0.04 1.68 1.48 1ozgA1 LYS 487 HE2 -0.17 0.01 -0.08 -0.04 2.99 2.72 1ozgA1 LYS 487 HE3 -0.36 -0.02 -0.06 -0.04 2.99 2.52 1ozgA1 TYR 488 H -0.23 0.77 0.20 -0.55 8.29 8.48 1ozgA1 TYR 488 HA 0.00 0.22 0.99 -0.75 4.56 5.02 1ozgA1 TYR 488 HB2 0.00 0.01 0.02 -0.04 3.06 3.05 1ozgA1 TYR 488 HB3 0.00 -0.04 0.08 -0.04 2.98 2.98 1ozgA1 TYR 488 HD2 -0.00 0.06 -0.05 -0.04 7.15 7.12 1ozgA1 TYR 488 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 1ozgA1 GLN 489 H 0.01 0.30 0.13 -0.55 8.47 8.36 1ozgA1 GLN 489 HA 0.03 0.07 0.43 -0.75 4.36 4.14 1ozgA1 GLN 489 HB2 0.05 0.19 -0.09 -0.04 2.15 2.25 1ozgA1 GLN 489 HB3 0.03 -0.10 0.22 -0.04 2.02 2.12 1ozgA1 GLN 489 HG2 0.01 -0.02 0.02 -0.04 2.40 2.37 1ozgA1 GLN 489 HG3 0.01 0.06 -0.26 -0.04 2.39 2.16 1ozgA1 GLN 489 HE21 0.02 -0.06 -0.06 -0.04 6.97 6.83 1ozgA1 GLN 489 HE22 0.02 0.09 -0.17 -0.04 7.69 7.58 1ozgA1 ARG 490 H 0.11 0.25 -0.31 -0.55 8.46 7.95 1ozgA1 ARG 490 HA 0.04 0.04 0.48 -0.75 4.34 4.16 1ozgA1 ARG 490 HB2 0.04 -0.06 0.05 -0.04 1.90 1.89 1ozgA1 ARG 490 HB3 0.04 0.17 -0.10 -0.04 1.80 1.87 1ozgA1 ARG 490 HG2 0.11 0.15 -0.25 -0.04 1.67 1.64 1ozgA1 ARG 490 HG3 0.06 -0.08 -0.29 -0.04 1.67 1.32 1ozgA1 ARG 490 HD2 0.01 -0.04 -0.07 -0.04 3.22 3.08 1ozgA1 ARG 490 HD3 0.03 0.06 -0.06 -0.04 3.22 3.20 1ozgA1 LEU 491 H 0.04 0.16 0.11 -0.55 8.37 8.13 1ozgA1 LEU 491 HA 0.07 0.21 0.93 -0.75 4.35 4.80 1ozgA1 LEU 491 HB2 0.02 0.02 0.02 -0.04 1.64 1.67 1ozgA1 LEU 491 HB3 0.03 -0.11 -0.01 -0.04 1.64 1.51 1ozgA1 LEU 491 HG 0.03 0.02 -0.10 -0.04 1.64 1.55 1ozgA1 LEU 491 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 1ozgA1 LEU 491 HD23 0.04 0.01 -0.16 -0.04 0.89 0.73 1ozgA1 SER 492 H 0.06 0.21 0.10 -0.55 8.46 8.28 1ozgA1 SER 492 HA 0.03 0.08 0.70 -0.75 4.49 4.55 1ozgA1 SER 492 HB2 0.01 0.02 0.00 -0.04 3.95 3.94 1ozgA1 SER 492 HB3 0.01 0.14 -0.12 -0.04 3.93 3.91 1ozgA1 GLY 493 H 0.05 0.19 0.13 -0.55 8.43 8.25 1ozgA1 GLY 493 HA2 0.09 0.07 0.35 -0.51 4.01 4.01 1ozgA1 GLY 493 HA3 0.09 0.15 0.43 -0.51 4.01 4.17 1ozgA1 VAL 494 H 0.06 0.04 -0.19 -0.55 8.24 7.59 1ozgA1 VAL 494 HA 0.26 0.24 1.00 -0.75 4.13 4.88 1ozgA1 VAL 494 HB 0.07 -0.09 0.13 -0.04 2.12 2.19 1ozgA1 VAL 494 HG13 0.13 0.07 -0.20 -0.04 0.97 0.92 1ozgA1 VAL 494 HG23 0.03 -0.00 -0.14 -0.04 0.95 0.79 1ozgA1 GLU 495 H -0.01 0.12 0.01 -0.55 8.60 8.18 1ozgA1 GLU 495 HA -0.34 0.21 1.17 -0.75 4.29 4.57 1ozgA1 GLU 495 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.07 1ozgA1 GLU 495 HB3 -0.08 0.15 0.05 -0.04 1.99 2.07 1ozgA1 GLU 495 HG2 -0.09 0.09 -0.05 -0.04 2.34 2.26 1ozgA1 GLU 495 HG3 -0.05 -0.21 -0.34 -0.04 2.34 1.70 1ozgA1 PHE 496 H -0.56 0.61 0.28 -0.55 8.34 8.11 1ozgA1 PHE 496 HA -0.03 0.17 0.71 -0.75 4.62 4.71 1ozgA1 PHE 496 HB2 -0.05 -0.07 0.14 -0.04 3.15 3.12 1ozgA1 PHE 496 HB3 -0.09 0.06 -0.08 -0.04 3.06 2.91 1ozgA1 PHE 496 HD2 -0.25 0.22 -0.31 -0.04 7.28 6.90 1ozgA1 PHE 496 HE2 -0.69 -0.07 -0.16 -0.04 7.38 6.42 1ozgA1 PHE 496 HZ -0.08 -0.20 -0.19 -0.04 7.32 6.80 1ozgA1 GLY 497 H 0.20 0.09 0.12 -0.55 8.43 8.28 1ozgA1 GLY 497 HA2 0.08 0.15 0.59 -0.51 4.01 4.32 1ozgA1 GLY 497 HA3 0.07 0.06 0.36 -0.51 4.01 3.99 1ozgA1 PRO 498 HA 0.06 0.01 0.58 -0.51 4.44 4.59 1ozgA1 PRO 498 HB2 -0.00 0.03 0.03 -0.04 2.28 2.30 1ozgA1 PRO 498 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 1ozgA1 PRO 498 HG2 -0.00 0.03 -0.00 -0.04 2.03 2.01 1ozgA1 PRO 498 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 1ozgA1 PRO 498 HD2 0.02 0.09 0.23 -0.04 3.68 3.98 1ozgA1 PRO 498 HD3 0.03 0.18 0.20 -0.04 3.65 4.02 1ozgA1 MET 499 H -0.15 0.20 0.21 -0.55 8.47 8.18 1ozgA1 MET 499 HA -0.19 0.21 0.67 -0.75 4.52 4.46 1ozgA1 MET 499 HB2 -1.17 -0.09 -0.06 -0.04 2.15 0.79 1ozgA1 MET 499 HB3 -0.65 0.01 -0.11 -0.04 2.03 1.24 1ozgA1 MET 499 HG2 -0.18 0.09 -0.05 -0.04 2.63 2.45 1ozgA1 MET 499 HG3 -0.18 0.06 -0.52 -0.04 2.56 1.87 1ozgA1 MET 499 HE3 -0.30 0.00 -0.09 -0.04 2.10 1.68 1ozgA1 ASP 500 H -0.15 0.27 0.04 -0.55 8.40 8.01 1ozgA1 ASP 500 HA -0.05 0.16 0.75 -0.75 4.63 4.73 1ozgA1 ASP 500 HB2 -0.02 0.10 0.08 -0.04 2.71 2.83 1ozgA1 ASP 500 HB3 -0.00 0.04 0.22 -0.04 2.70 2.91 1ozgA1 PHE 501 H 0.01 0.33 -0.00 -0.55 8.34 8.12 1ozgA1 PHE 501 HA 0.12 0.10 0.36 -0.75 4.62 4.44 1ozgA1 PHE 501 HB2 -0.03 0.01 0.07 -0.04 3.15 3.17 1ozgA1 PHE 501 HB3 -0.08 0.08 -0.06 -0.04 3.06 2.96 1ozgA1 PHE 501 HD2 -0.10 0.04 -0.03 -0.04 7.28 7.16 1ozgA1 PHE 501 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.29 1ozgA1 PHE 501 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.26 1ozgA1 LYS 502 H 0.14 0.07 -0.21 -0.55 8.42 7.87 1ozgA1 LYS 502 HA 0.11 0.13 0.33 -0.75 4.32 4.13 1ozgA1 LYS 502 HB2 0.07 -0.00 -0.20 -0.04 1.87 1.70 1ozgA1 LYS 502 HB3 0.05 -0.08 -0.01 -0.04 1.79 1.72 1ozgA1 LYS 502 HG2 -0.01 0.03 -0.34 -0.04 1.46 1.10 1ozgA1 LYS 502 HG3 -0.05 0.14 -0.44 -0.04 1.46 1.07 1ozgA1 LYS 502 HD2 0.00 -0.06 -0.06 -0.04 1.69 1.53 1ozgA1 LYS 502 HD3 0.00 -0.05 -0.07 -0.04 1.68 1.52 1ozgA1 LYS 502 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1ozgA1 LYS 502 HE3 -0.06 0.01 -0.06 -0.04 2.99 2.84 1ozgA1 ALA 503 H 0.08 0.02 -0.23 -0.55 8.40 7.72 1ozgA1 ALA 503 HA 0.04 0.13 0.34 -0.75 4.34 4.09 1ozgA1 ALA 503 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 1ozgA1 TYR 504 H 0.24 0.36 -0.27 -0.55 8.29 8.06 1ozgA1 TYR 504 HA 0.11 0.04 0.31 -0.75 4.56 4.27 1ozgA1 TYR 504 HB2 0.07 0.00 0.01 -0.04 3.06 3.10 1ozgA1 TYR 504 HB3 0.27 0.05 0.12 -0.04 2.98 3.37 1ozgA1 TYR 504 HD2 0.28 0.02 -0.16 -0.04 7.15 7.24 1ozgA1 TYR 504 HE2 0.13 0.01 -0.10 -0.04 6.85 6.85 1ozgA1 ALA 505 H 0.36 0.58 -0.17 -0.55 8.40 8.62 1ozgA1 ALA 505 HA 0.30 0.00 0.35 -0.75 4.34 4.25 1ozgA1 ALA 505 HB3 0.19 0.01 -0.00 -0.04 1.41 1.56 1ozgA1 GLU 506 H 0.11 0.45 -0.15 -0.55 8.60 8.46 1ozgA1 GLU 506 HA 0.06 0.36 0.50 -0.75 4.29 4.45 1ozgA1 GLU 506 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 1ozgA1 GLU 506 HB3 -0.00 -0.01 0.11 -0.04 1.99 2.05 1ozgA1 GLU 506 HG2 -0.02 0.07 0.14 -0.04 2.34 2.49 1ozgA1 GLU 506 HG3 0.01 0.28 0.14 -0.04 2.34 2.73 1ozgA1 SER 507 H 0.05 0.37 -0.51 -0.55 8.46 7.82 1ozgA1 SER 507 HA -0.06 0.04 0.44 -0.75 4.49 4.16 1ozgA1 SER 507 HB2 -0.17 -0.09 0.10 -0.04 3.95 3.75 1ozgA1 SER 507 HB3 -0.09 0.07 0.11 -0.04 3.93 3.98 1ozgA1 PHE 508 H 0.24 0.38 -0.38 -0.55 8.34 8.03 1ozgA1 PHE 508 HA -0.06 0.08 0.63 -0.75 4.62 4.52 1ozgA1 PHE 508 HB2 -0.02 0.16 0.07 -0.04 3.15 3.32 1ozgA1 PHE 508 HB3 -0.03 0.00 -0.09 -0.04 3.06 2.90 1ozgA1 PHE 508 HD2 -0.11 0.12 -0.01 -0.04 7.28 7.24 1ozgA1 PHE 508 HE2 -0.57 -0.05 -0.03 -0.04 7.38 6.69 1ozgA1 PHE 508 HZ -0.12 -0.10 -0.11 -0.04 7.32 6.95 1ozgA1 GLY 509 H 0.09 0.20 -0.22 -0.55 8.43 7.95 1ozgA1 GLY 509 HA2 0.03 0.03 0.29 -0.51 4.01 3.85 1ozgA1 GLY 509 HA3 0.05 0.16 0.81 -0.51 4.01 4.51 1ozgA1 ALA 510 H 0.11 0.07 -0.02 -0.55 8.40 8.02 1ozgA1 ALA 510 HA 0.03 0.27 0.69 -0.75 4.34 4.57 1ozgA1 ALA 510 HB3 0.04 -0.00 -0.15 -0.04 1.41 1.26 1ozgA1 LYS 511 H 0.05 0.64 0.21 -0.55 8.42 8.76 1ozgA1 LYS 511 HA -0.06 0.05 0.62 -0.75 4.32 4.17 1ozgA1 LYS 511 HB2 0.15 0.11 0.19 -0.04 1.87 2.28 1ozgA1 LYS 511 HB3 0.02 -0.04 -0.02 -0.04 1.79 1.70 1ozgA1 LYS 511 HG2 0.03 0.08 -0.02 -0.04 1.46 1.51 1ozgA1 LYS 511 HG3 0.08 0.04 -0.04 -0.04 1.46 1.50 1ozgA1 LYS 511 HD2 -0.07 -0.05 -0.01 -0.04 1.69 1.52 1ozgA1 LYS 511 HD3 -0.04 -0.01 -0.05 -0.04 1.68 1.54 1ozgA1 LYS 511 HE2 0.01 0.07 -0.05 -0.04 2.99 2.97 1ozgA1 LYS 511 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1ozgA1 GLY 512 H -0.18 0.18 0.20 -0.55 8.43 8.08 1ozgA1 GLY 512 HA2 0.09 0.23 1.07 -0.51 4.01 4.89 1ozgA1 GLY 512 HA3 0.00 0.00 0.38 -0.51 4.01 3.88 1ozgA1 PHE 513 H 0.23 0.67 0.45 -0.55 8.34 9.14 1ozgA1 PHE 513 HA 0.02 0.18 0.90 -0.75 4.62 4.96 1ozgA1 PHE 513 HB2 -0.01 -0.05 0.01 -0.04 3.15 3.06 1ozgA1 PHE 513 HB3 -0.00 -0.05 -0.01 -0.04 3.06 2.96 1ozgA1 PHE 513 HD2 0.00 -0.01 -0.19 -0.04 7.28 7.04 1ozgA1 PHE 513 HE2 0.00 0.04 -0.16 -0.04 7.38 7.23 1ozgA1 PHE 513 HZ 0.00 0.11 -0.23 -0.04 7.32 7.17 1ozgA1 ALA 514 H 0.14 0.32 0.13 -0.55 8.40 8.44 1ozgA1 ALA 514 HA 0.09 0.15 0.95 -0.75 4.34 4.78 1ozgA1 ALA 514 HB3 0.08 -0.02 0.02 -0.04 1.41 1.46 1ozgA1 VAL 515 H 0.05 0.59 0.26 -0.55 8.24 8.59 1ozgA1 VAL 515 HA 0.03 0.06 0.60 -0.75 4.13 4.07 1ozgA1 VAL 515 HB 0.03 -0.03 0.26 -0.04 2.12 2.34 1ozgA1 VAL 515 HG13 0.02 -0.06 -0.11 -0.04 0.97 0.79 1ozgA1 VAL 515 HG23 -0.03 0.04 -0.04 -0.04 0.95 0.88 1ozgA1 GLU 516 H -0.04 0.18 0.24 -0.55 8.60 8.43 1ozgA1 GLU 516 HA 0.03 0.18 0.85 -0.75 4.29 4.60 1ozgA1 GLU 516 HB2 -0.12 0.01 0.10 -0.04 2.09 2.04 1ozgA1 GLU 516 HB3 -0.18 0.00 0.16 -0.04 1.99 1.93 1ozgA1 GLU 516 HG2 0.03 -0.02 -0.06 -0.04 2.34 2.24 1ozgA1 GLU 516 HG3 0.01 0.13 -0.11 -0.04 2.34 2.34 1ozgA1 SER 517 H -0.16 0.23 -0.02 -0.55 8.46 7.96 1ozgA1 SER 517 HA -0.91 0.15 0.45 -0.75 4.49 3.43 1ozgA1 SER 517 HB2 -0.24 0.00 0.11 -0.04 3.95 3.79 1ozgA1 SER 517 HB3 -0.37 0.20 -0.18 -0.04 3.93 3.55 1ozgA1 ALA 518 H -0.02 0.29 0.07 -0.55 8.40 8.18 1ozgA1 ALA 518 HA 0.01 0.06 0.45 -0.75 4.34 4.11 1ozgA1 ALA 518 HB3 -0.00 0.11 0.09 -0.04 1.41 1.57 1ozgA1 GLU 519 H -0.06 0.11 -0.03 -0.55 8.60 8.07 1ozgA1 GLU 519 HA -0.05 0.13 0.32 -0.75 4.29 3.94 1ozgA1 GLU 519 HB2 -0.07 -0.05 -0.00 -0.04 2.09 1.93 1ozgA1 GLU 519 HB3 -0.05 0.07 0.01 -0.04 1.99 1.99 1ozgA1 GLU 519 HG2 -0.04 0.04 0.03 -0.04 2.34 2.32 1ozgA1 GLU 519 HG3 -0.04 0.07 0.05 -0.04 2.34 2.38 1ozgA1 ALA 520 H -0.07 0.08 -0.72 -0.55 8.40 7.15 1ozgA1 ALA 520 HA -0.04 0.17 0.58 -0.75 4.34 4.30 1ozgA1 ALA 520 HB3 -0.05 -0.01 0.07 -0.04 1.41 1.38 1ozgA1 LEU 521 H -0.05 0.65 -0.11 -0.55 8.37 8.31 1ozgA1 LEU 521 HA -0.07 -0.04 0.36 -0.75 4.35 3.85 1ozgA1 LEU 521 HB2 -0.07 -0.03 0.18 -0.04 1.64 1.68 1ozgA1 LEU 521 HB3 -0.08 0.06 0.19 -0.04 1.64 1.77 1ozgA1 LEU 521 HG -0.10 0.05 -0.22 -0.04 1.64 1.33 1ozgA1 LEU 521 HD13 -0.14 -0.03 -0.03 -0.04 0.93 0.70 1ozgA1 LEU 521 HD23 -0.16 -0.01 -0.10 -0.04 0.89 0.59 1ozgA1 GLU 522 H -0.06 0.19 -0.02 -0.55 8.60 8.16 1ozgA1 GLU 522 HA -0.07 0.05 0.35 -0.75 4.29 3.86 1ozgA1 GLU 522 HB2 -0.05 0.06 0.08 -0.04 2.09 2.14 1ozgA1 GLU 522 HB3 -0.05 0.04 -0.02 -0.04 1.99 1.92 1ozgA1 GLU 522 HG2 -0.05 0.06 0.01 -0.04 2.34 2.32 1ozgA1 GLU 522 HG3 -0.06 0.02 0.04 -0.04 2.34 2.30 1ozgA1 PRO 523 HA -0.05 0.07 0.38 -0.51 4.44 4.34 1ozgA1 PRO 523 HB2 -0.03 0.03 0.01 -0.04 2.28 2.24 1ozgA1 PRO 523 HB3 -0.03 0.02 0.05 -0.04 2.02 2.03 1ozgA1 PRO 523 HG2 -0.04 0.09 0.09 -0.04 2.03 2.13 1ozgA1 PRO 523 HG3 -0.03 0.02 0.05 -0.04 2.03 2.02 1ozgA1 PRO 523 HD2 -0.05 0.05 -0.64 -0.04 3.68 3.00 1ozgA1 PRO 523 HD3 -0.05 0.05 0.02 -0.04 3.65 3.63 1ozgA1 THR 524 H -0.08 0.52 -0.26 -0.55 8.28 7.92 1ozgA1 THR 524 HA -0.15 0.02 0.43 -0.75 4.39 3.93 1ozgA1 THR 524 HB -0.11 0.12 0.15 -0.04 4.32 4.44 1ozgA1 THR 524 HG23 -0.15 -0.04 -0.18 -0.04 1.22 0.81 1ozgA1 LEU 525 H -0.13 0.61 0.01 -0.55 8.37 8.31 1ozgA1 LEU 525 HA -0.20 -0.02 0.33 -0.75 4.35 3.70 1ozgA1 LEU 525 HB2 -0.09 0.12 0.06 -0.04 1.64 1.70 1ozgA1 LEU 525 HB3 -0.08 0.03 -0.06 -0.04 1.64 1.48 1ozgA1 LEU 525 HG -0.11 0.14 -0.03 -0.04 1.64 1.60 1ozgA1 LEU 525 HD13 -0.07 -0.01 -0.19 -0.04 0.93 0.62 1ozgA1 LEU 525 HD23 -0.12 -0.03 -0.11 -0.04 0.89 0.59 1ozgA1 ARG 526 H -0.10 0.52 -0.30 -0.55 8.46 8.02 1ozgA1 ARG 526 HA -0.06 0.07 0.39 -0.75 4.34 3.99 1ozgA1 ARG 526 HB2 -0.05 0.07 0.06 -0.04 1.90 1.93 1ozgA1 ARG 526 HB3 -0.06 0.07 0.09 -0.04 1.80 1.87 1ozgA1 ARG 526 HG2 -0.03 -0.05 -0.04 -0.04 1.67 1.51 1ozgA1 ARG 526 HG3 -0.03 -0.01 -0.13 -0.04 1.67 1.46 1ozgA1 ARG 526 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 1ozgA1 ARG 526 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1ozgA1 ALA 527 H -0.13 0.50 -0.11 -0.55 8.40 8.10 1ozgA1 ALA 527 HA -0.03 0.03 0.40 -0.75 4.34 3.98 1ozgA1 ALA 527 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.40 1ozgA1 ALA 528 H -0.40 0.54 -0.26 -0.55 8.40 7.74 1ozgA1 ALA 528 HA -0.21 0.02 0.37 -0.75 4.34 3.77 1ozgA1 ALA 528 HB3 -0.47 -0.03 -0.04 -0.04 1.41 0.83 1ozgA1 MET 529 H -0.11 0.62 -0.11 -0.55 8.47 8.32 1ozgA1 MET 529 HA -0.02 0.01 0.36 -0.75 4.52 4.12 1ozgA1 MET 529 HB2 -0.04 0.07 0.19 -0.04 2.15 2.32 1ozgA1 MET 529 HB3 -0.01 -0.01 -0.06 -0.04 2.03 1.91 1ozgA1 MET 529 HG2 -0.04 -0.04 0.01 -0.04 2.63 2.52 1ozgA1 MET 529 HG3 -0.01 -0.03 -0.01 -0.04 2.56 2.47 1ozgA1 MET 529 HE3 0.03 0.01 -0.00 -0.04 2.10 2.09 1ozgA1 ASP 530 H -0.03 0.36 -0.33 -0.55 8.40 7.86 1ozgA1 ASP 530 HA 0.02 0.07 0.41 -0.75 4.63 4.37 1ozgA1 ASP 530 HB2 0.01 0.04 0.05 -0.04 2.71 2.76 1ozgA1 ASP 530 HB3 0.02 -0.10 0.09 -0.04 2.70 2.67 1ozgA1 VAL 531 H 0.02 0.33 -0.66 -0.55 8.24 7.39 1ozgA1 VAL 531 HA 0.05 -0.07 0.50 -0.75 4.13 3.86 1ozgA1 VAL 531 HB 0.08 0.21 0.05 -0.04 2.12 2.42 1ozgA1 VAL 531 HG13 0.07 -0.04 -0.36 -0.04 0.97 0.60 1ozgA1 VAL 531 HG23 0.18 0.04 0.01 -0.04 0.95 1.14 1ozgA1 ASP 532 H 0.04 0.05 0.12 -0.55 8.40 8.06 1ozgA1 ASP 532 HA 0.03 0.14 0.58 -0.75 4.63 4.63 1ozgA1 ASP 532 HB2 0.04 -0.00 0.13 -0.04 2.71 2.84 1ozgA1 ASP 532 HB3 0.03 -0.08 0.25 -0.04 2.70 2.86 1ozgA1 GLY 533 H -0.02 0.35 0.14 -0.55 8.43 8.35 1ozgA1 GLY 533 HA2 -0.11 0.11 0.03 -0.51 4.01 3.53 1ozgA1 GLY 533 HA3 -0.03 0.10 0.69 -0.51 4.01 4.26 1ozgA1 PRO 534 HA -0.06 0.28 0.66 -0.51 4.44 4.82 1ozgA1 PRO 534 HB2 -0.02 -0.12 -0.01 -0.04 2.28 2.09 1ozgA1 PRO 534 HB3 -0.06 -0.09 0.06 -0.04 2.02 1.88 1ozgA1 PRO 534 HG2 -0.07 -0.09 -0.31 -0.04 2.03 1.52 1ozgA1 PRO 534 HG3 -0.16 0.13 -0.08 -0.04 2.03 1.88 1ozgA1 PRO 534 HD2 -0.04 0.06 0.18 -0.04 3.68 3.83 1ozgA1 PRO 534 HD3 -0.11 0.11 0.12 -0.04 3.65 3.73 1ozgA1 ALA 535 H 0.03 0.50 0.46 -0.55 8.40 8.84 1ozgA1 ALA 535 HA 0.13 0.23 0.86 -0.75 4.34 4.80 1ozgA1 ALA 535 HB3 0.15 0.01 -0.01 -0.04 1.41 1.52 1ozgA1 VAL 536 H 0.19 0.70 0.36 -0.55 8.24 8.93 1ozgA1 VAL 536 HA 0.10 0.30 1.09 -0.75 4.13 4.86 1ozgA1 VAL 536 HB 0.12 -0.05 0.11 -0.04 2.12 2.26 1ozgA1 VAL 536 HG13 -0.06 -0.04 -0.19 -0.04 0.97 0.64 1ozgA1 VAL 536 HG23 0.12 0.00 -0.20 -0.04 0.95 0.84 1ozgA1 VAL 537 H -0.00 0.70 0.32 -0.55 8.24 8.71 1ozgA1 VAL 537 HA 0.12 0.22 1.11 -0.75 4.13 4.83 1ozgA1 VAL 537 HB -0.07 -0.02 0.06 -0.04 2.12 2.05 1ozgA1 VAL 537 HG13 -0.05 -0.03 -0.30 -0.04 0.97 0.55 1ozgA1 VAL 537 HG23 -0.13 0.02 -0.27 -0.04 0.95 0.54 1ozgA1 ALA 538 H 0.04 0.71 0.32 -0.55 8.40 8.93 1ozgA1 ALA 538 HA -0.19 0.07 0.81 -0.75 4.34 4.27 1ozgA1 ALA 538 HB3 0.06 -0.03 0.14 -0.04 1.41 1.53 1ozgA1 ILE 539 H -0.16 0.74 0.36 -0.55 8.25 8.64 1ozgA1 ILE 539 HA -0.10 0.23 1.10 -0.75 4.18 4.66 1ozgA1 ILE 539 HB -0.39 -0.08 0.13 -0.04 1.89 1.51 1ozgA1 ILE 539 HG12 -0.14 0.05 -0.24 -0.04 1.49 1.12 1ozgA1 ILE 539 HG13 -0.15 -0.04 -0.58 -0.04 1.21 0.40 1ozgA1 ILE 539 HG23 -0.32 0.02 -0.11 -0.04 0.93 0.48 1ozgA1 ILE 539 HD13 -0.23 -0.00 -0.14 -0.04 0.88 0.48 1ozgA1 PRO 540 HA -0.17 0.13 0.64 -0.51 4.44 4.52 1ozgA1 PRO 540 HB2 -0.59 -0.10 0.13 -0.04 2.28 1.68 1ozgA1 PRO 540 HB3 -0.28 0.05 0.12 -0.04 2.02 1.88 1ozgA1 PRO 540 HG2 0.07 0.16 0.12 -0.04 2.03 2.34 1ozgA1 PRO 540 HG3 -0.01 -0.04 0.07 -0.04 2.03 2.01 1ozgA1 PRO 540 HD2 0.01 0.11 0.26 -0.04 3.68 4.02 1ozgA1 PRO 540 HD3 0.00 0.18 0.17 -0.04 3.65 3.96 1ozgA1 VAL 541 H -0.26 0.64 0.40 -0.55 8.24 8.46 1ozgA1 VAL 541 HA -0.41 0.30 1.02 -0.75 4.13 4.28 1ozgA1 VAL 541 HB -0.52 0.05 -0.12 -0.04 2.12 1.49 1ozgA1 VAL 541 HG13 -0.50 -0.03 -0.20 -0.04 0.97 0.19 1ozgA1 VAL 541 HG23 -0.54 -0.00 -0.25 -0.04 0.95 0.12 1ozgA1 ASP 542 H -0.34 0.88 0.07 -0.55 8.40 8.46 1ozgA1 ASP 542 HA -0.16 0.12 0.82 -0.75 4.63 4.66 1ozgA1 ASP 542 HB2 -0.17 0.08 -0.14 -0.04 2.71 2.43 1ozgA1 ASP 542 HB3 -0.18 0.05 0.02 -0.04 2.70 2.55 1ozgA1 TYR 543 H 0.02 0.27 0.05 -0.55 8.29 8.09 1ozgA1 TYR 543 HA 0.03 0.13 0.56 -0.75 4.56 4.52 1ozgA1 TYR 543 HB2 0.05 0.08 0.07 -0.04 3.06 3.21 1ozgA1 TYR 543 HB3 0.11 0.01 0.14 -0.04 2.98 3.20 1ozgA1 TYR 543 HD2 0.14 0.07 -0.03 -0.04 7.15 7.28 1ozgA1 TYR 543 HE2 0.33 -0.02 -0.07 -0.04 6.85 7.05 1ozgA1 ARG 544 H 0.04 0.12 -0.49 -0.55 8.46 7.58 1ozgA1 ARG 544 HA 0.09 0.10 0.34 -0.75 4.34 4.11 1ozgA1 ARG 544 HB2 0.03 -0.00 0.03 -0.04 1.90 1.92 1ozgA1 ARG 544 HB3 0.06 0.08 -0.01 -0.04 1.80 1.88 1ozgA1 ARG 544 HG2 0.04 0.04 0.03 -0.04 1.67 1.74 1ozgA1 ARG 544 HG3 0.02 -0.10 0.02 -0.04 1.67 1.57 1ozgA1 ARG 544 HD2 0.03 0.05 -0.00 -0.04 3.22 3.26 1ozgA1 ARG 544 HD3 0.01 0.02 0.00 -0.04 3.22 3.22 1ozgA1 ASP 545 H 0.09 0.11 -0.27 -0.55 8.40 7.78 1ozgA1 ASP 545 HA 0.15 0.23 0.71 -0.75 4.63 4.97 1ozgA1 ASP 545 HB2 0.19 -0.02 0.04 -0.04 2.71 2.87 1ozgA1 ASP 545 HB3 0.35 0.03 0.12 -0.04 2.70 3.15 1ozgA1 ASN 546 H 0.26 0.47 -0.32 -0.55 8.53 8.39 1ozgA1 ASN 546 HA 0.35 -0.01 0.32 -0.75 4.76 4.67 1ozgA1 ASN 546 HB2 0.11 0.17 0.10 -0.04 2.88 3.22 1ozgA1 ASN 546 HB3 0.04 -0.03 -0.01 -0.04 2.79 2.75 1ozgA1 ASN 546 HD21 -1.08 -0.16 -0.01 -0.04 7.03 5.74 1ozgA1 ASN 546 HD22 -0.22 0.04 0.00 -0.04 7.74 7.52 1ozgA1 PRO 547 HA 0.00 0.05 0.43 -0.51 4.44 4.41 1ozgA1 PRO 547 HB2 0.05 0.05 0.02 -0.04 2.28 2.36 1ozgA1 PRO 547 HB3 0.02 0.08 0.05 -0.04 2.02 2.13 1ozgA1 PRO 547 HG2 0.05 0.10 0.05 -0.04 2.03 2.19 1ozgA1 PRO 547 HG3 0.03 0.00 0.02 -0.04 2.03 2.04 1ozgA1 PRO 547 HD2 0.10 0.23 -0.12 -0.04 3.68 3.85 1ozgA1 PRO 547 HD3 0.09 0.05 -0.01 -0.04 3.65 3.74 1ozgA1 LEU 548 H 0.09 0.31 -0.20 -0.55 8.37 8.02 1ozgA1 LEU 548 HA 0.04 0.06 0.35 -0.75 4.35 4.05 1ozgA1 LEU 548 HB2 0.16 0.12 0.10 -0.04 1.64 1.98 1ozgA1 LEU 548 HB3 0.09 0.02 0.04 -0.04 1.64 1.75 1ozgA1 LEU 548 HG 0.11 -0.05 0.09 -0.04 1.64 1.76 1ozgA1 LEU 548 HD13 0.14 -0.01 0.03 -0.04 0.93 1.05 1ozgA1 LEU 548 HD23 0.06 0.01 0.00 -0.04 0.89 0.92 1ozgA1 LEU 549 H -0.04 0.26 -0.42 -0.55 8.37 7.63 1ozgA1 LEU 549 HA -0.18 0.18 0.67 -0.75 4.35 4.27 1ozgA1 LEU 549 HB2 -0.91 -0.04 -0.01 -0.04 1.64 0.65 1ozgA1 LEU 549 HB3 -0.48 0.03 0.12 -0.04 1.64 1.26 1ozgA1 LEU 549 HG -0.33 -0.01 -0.32 -0.04 1.64 0.94 1ozgA1 LEU 549 HD13 -0.31 0.02 0.01 -0.04 0.93 0.60 1ozgA1 LEU 549 HD23 -1.61 -0.02 -0.21 -0.04 0.89 -0.99 1ozgA1 MET 550 H -0.08 0.62 0.14 -0.55 8.47 8.60 1ozgA1 MET 550 HA -0.08 -0.01 0.42 -0.75 4.52 4.09 1ozgA1 MET 550 HB2 -0.04 0.09 0.11 -0.04 2.15 2.26 1ozgA1 MET 550 HB3 -0.06 -0.00 0.07 -0.04 2.03 1.99 1ozgA1 MET 550 HG2 -0.06 0.23 -0.09 -0.04 2.63 2.68 1ozgA1 MET 550 HG3 -0.06 -0.05 -0.07 -0.04 2.56 2.33 1ozgA1 MET 550 HE3 -0.20 -0.05 -0.04 -0.04 2.10 1.77 1ozgA1 GLY 551 H -0.02 0.41 -0.43 -0.55 8.43 7.84 1ozgA1 GLY 551 HA2 -0.01 0.06 0.41 -0.51 4.01 3.96 1ozgA1 GLY 551 HA3 -0.00 0.03 0.26 -0.51 4.01 3.79 1ozgA1 GLN 552 H -0.00 0.43 -0.60 -0.55 8.47 7.75 1ozgA1 GLN 552 HA 0.03 0.17 0.76 -0.75 4.36 4.57 1ozgA1 GLN 552 HB2 0.08 0.15 0.10 -0.04 2.15 2.44 1ozgA1 GLN 552 HB3 0.07 -0.15 0.15 -0.04 2.02 2.04 1ozgA1 GLN 552 HG2 -0.02 -0.00 -0.03 -0.04 2.40 2.31 1ozgA1 GLN 552 HG3 -0.03 0.09 -0.03 -0.04 2.39 2.38 1ozgA1 GLN 552 HE21 -0.09 -0.05 -0.00 -0.04 6.97 6.78 1ozgA1 GLN 552 HE22 -0.07 0.18 0.08 -0.04 7.69 7.84 1ozgA1 LEU 553 H 0.00 0.43 -0.20 -0.55 8.37 8.05 1ozgA1 LEU 553 HA -0.13 0.13 0.74 -0.75 4.35 4.34 1ozgA1 LEU 553 HB2 -0.05 0.14 0.13 -0.04 1.64 1.82 1ozgA1 LEU 553 HB3 -0.11 -0.06 0.11 -0.04 1.64 1.54 1ozgA1 LEU 553 HG -0.07 0.01 0.08 -0.04 1.64 1.62 1ozgA1 LEU 553 HD13 -0.12 -0.02 0.05 -0.04 0.93 0.80 1ozgA1 LEU 553 HD23 -0.36 -0.02 -0.04 -0.04 0.89 0.43 1ozgA1 HIS 554 H -0.07 0.49 0.11 -0.55 8.41 8.40 1ozgA1 HIS 554 HA 0.02 0.10 0.17 -0.75 4.63 4.17 1ozgA1 HIS 554 HB2 -0.01 0.05 -0.02 -0.04 3.26 3.25 1ozgA1 HIS 554 HB3 0.03 0.00 -0.01 -0.04 3.20 3.18 1ozgA1 HIS 554 HD2 0.15 0.03 -0.30 -0.04 6.97 6.80 1ozgA1 HIS 554 HE1 0.13 0.02 -0.04 -0.04 7.75 7.82