============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. PHE 13 1.000 30.979 -5.991 117.625 -99.200 -91.000 PHE 17 1.000 29.068 -12.269 115.413 -99.200 -91.000 TYR 21 0.840 38.931 -9.818 117.385 -99.200 -91.000 TYR 24 0.840 38.463 -4.967 111.236 -99.200 -91.000 TYR 36 0.840 52.765 1.269 89.773 -99.200 -91.000 TYR 42 0.840 55.379 4.911 99.954 -99.200 -91.000 HIS 43 0.900 58.161 9.856 105.840 -99.200 -91.000 PHE 55 1.000 56.871 1.502 96.552 -99.200 -91.000 HIS 57 0.900 56.510 2.081 91.000 -99.200 -91.000 TYR 61 0.840 58.137 19.075 91.453 -99.200 -91.000 TRP 66 1.040 48.753 18.615 98.392 -99.200 -91.000 TRP6 66 1.020 49.292 16.336 98.684 -99.200 -91.000 TYR 69 0.840 45.146 21.414 103.179 -99.200 -91.000 PHE 71 1.000 46.645 15.817 103.128 -99.200 -91.000 TYR 73 0.840 53.475 21.351 108.509 -99.200 -91.000 TYR 75 0.840 49.221 11.702 100.988 -99.200 -91.000 HIS 81 0.900 39.564 -0.299 107.237 -99.200 -91.000 TYR 83 0.840 48.831 -1.439 112.557 -99.200 -91.000 PHE 88 1.000 43.040 11.576 113.749 -99.200 -91.000 PHE 97 1.000 56.279 19.899 117.200 -99.200 -91.000 TRP 110 1.040 39.222 12.721 116.971 -99.200 -91.000 TRP6 110 1.020 40.575 10.912 117.641 -99.200 -91.000 TRP 120 1.040 33.662 11.114 121.279 -99.200 -91.000 TRP6 120 1.020 35.569 10.680 119.970 -99.200 -91.000 TYR 124 0.840 31.057 16.744 123.622 -99.200 -91.000 PHE 128 1.000 33.121 15.157 117.398 -99.200 -91.000 TRP 129 1.040 29.694 18.100 113.241 -99.200 -91.000 TRP6 129 1.020 30.237 15.867 112.710 -99.200 -91.000 PHE 136 1.000 36.052 14.931 121.515 -99.200 -91.000 HIS 145 0.900 45.420 -3.134 120.029 -99.200 -91.000 HIS 155 0.900 28.928 -6.255 110.207 -99.200 -91.000 TYR 165 0.840 30.833 5.847 110.990 -99.200 -91.000 TRP 172 1.040 24.666 10.990 98.492 -99.200 -91.000 TRP6 172 1.020 24.370 12.738 96.933 -99.200 -91.000 TRP 180 1.040 21.043 0.791 105.598 -99.200 -91.000 TRP6 180 1.020 23.071 0.815 104.389 -99.200 -91.000 HIS 197 0.900 38.463 3.675 102.050 -99.200 -91.000 TYR 200 0.840 37.331 15.036 104.233 -99.200 -91.000 TYR 201 0.840 32.091 21.028 101.559 -99.200 -91.000 PHE 202 1.000 37.066 18.916 107.987 -99.200 -91.000 HIS 204 0.900 33.199 30.052 106.135 -99.200 -91.000 PHE 215 1.000 30.783 11.783 102.755 -99.200 -91.000 TRP 217 1.040 29.926 12.553 96.789 -99.200 -91.000 TRP6 217 1.020 29.293 10.675 98.075 -99.200 -91.000 PHE 221 1.000 28.304 10.015 92.706 -99.200 -91.000 TYR 227 0.840 36.463 24.358 88.284 -99.200 -91.000 TYR 229 0.840 29.353 20.906 96.357 -99.200 -91.000 TYR 230 0.840 34.691 21.420 96.733 -99.200 -91.000 HIS 233 0.900 27.819 24.282 98.299 -99.200 -91.000 PHE 245 1.000 35.293 24.519 101.280 -99.200 -91.000 TRP 248 1.040 46.765 25.206 100.521 -99.200 -91.000 TRP6 248 1.020 46.004 23.367 99.245 -99.200 -91.000 HIS 250 0.900 51.172 26.439 96.301 -99.200 -91.000 HIS 262 0.900 40.243 9.925 102.021 -99.200 -91.000 TYR 265 0.840 29.866 5.863 96.028 -99.200 -91.000 PHE 268 1.000 32.963 0.789 92.866 -99.200 -91.000 HIS 273 0.900 36.070 -4.567 87.802 -99.200 -91.000 HIS 284 0.900 39.535 -3.620 97.835 -99.200 -91.000 TYR 287 0.840 30.972 -14.192 99.778 -99.200 -91.000 HIS 298 0.900 34.573 -9.194 107.967 -99.200 -91.000 TRP 299 1.040 44.475 -8.898 104.987 -99.200 -91.000 TRP6 299 1.020 45.757 -10.459 103.769 -99.200 -91.000 HIS 316 0.900 37.199 -10.888 85.661 -99.200 -91.000 TYR 323 0.840 44.569 -11.744 81.112 -99.200 -91.000 TYR 330 0.840 47.700 -2.262 78.674 -99.200 -91.000 PHE 336 1.000 54.179 6.511 89.946 -99.200 -91.000 HIS 350 0.900 50.337 25.621 92.555 -99.200 -91.000 TYR 359 0.840 57.483 40.851 84.199 -99.200 -91.000 HIS 362 0.900 53.980 47.541 79.375 -99.200 -91.000 TYR 367 0.840 49.349 41.284 86.104 -99.200 -91.000 PHE 384 1.000 39.270 18.078 86.184 -99.200 -91.000 TRP 385 1.040 47.770 17.800 90.533 -99.200 -91.000 TRP6 385 1.020 48.248 16.983 92.696 -99.200 -91.000 TYR 387 0.840 37.976 12.505 90.974 -99.200 -91.000 PHE 396 1.000 41.503 -3.040 88.697 -99.200 -91.000 HIS 397 0.900 39.386 1.263 93.251 -99.200 -91.000 PHE 426 1.000 53.634 36.412 75.434 -99.200 -91.000 PHE 456 1.000 64.207 22.160 106.545 -99.200 -91.000 TRP 462 1.040 58.192 27.111 95.122 -99.200 -91.000 TRP6 462 1.020 56.274 25.993 94.332 -99.200 -91.000 TRP 476 1.040 48.647 16.756 122.429 -99.200 -91.000 TRP6 476 1.020 47.495 15.224 123.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oahB1 THR 38 HA 0.00 -0.11 0.21 -0.75 4.39 3.75 1oahB1 THR 38 HB 0.03 -0.15 0.11 -0.04 4.32 4.27 1oahB1 THR 38 HG23 0.24 0.06 0.00 -0.04 1.22 1.48 1oahB1 GLY 39 H -0.04 0.07 0.10 -0.55 8.43 8.01 1oahB1 GLY 39 HA2 -0.02 0.19 0.69 -0.51 4.01 4.36 1oahB1 GLY 39 HA3 -0.04 -0.04 0.30 -0.51 4.01 3.72 1oahB1 ILE 40 H -0.07 0.09 -0.18 -0.55 8.25 7.55 1oahB1 ILE 40 HA -0.14 -0.02 0.44 -0.75 4.18 3.70 1oahB1 ILE 40 HB -0.17 0.11 -0.12 -0.04 1.89 1.67 1oahB1 ILE 40 HG12 -0.30 0.05 0.04 -0.04 1.49 1.24 1oahB1 ILE 40 HG13 -0.14 -0.14 0.06 -0.04 1.21 0.95 1oahB1 ILE 40 HG23 -0.58 0.01 -0.11 -0.04 0.93 0.21 1oahB1 ILE 40 HD13 -0.49 0.01 -0.02 -0.04 0.88 0.35 1oahB1 ALA 41 H -0.10 0.05 0.16 -0.55 8.40 7.96 1oahB1 ALA 41 HA -0.04 0.13 0.41 -0.75 4.34 4.09 1oahB1 ALA 41 HB3 -0.05 0.00 0.10 -0.04 1.41 1.42 1oahB1 GLU 42 H -0.01 0.19 0.17 -0.55 8.60 8.39 1oahB1 GLU 42 HA 0.02 0.03 0.37 -0.75 4.29 3.96 1oahB1 GLU 42 HB2 0.00 0.03 0.15 -0.04 2.09 2.23 1oahB1 GLU 42 HB3 -0.01 -0.02 0.10 -0.04 1.99 2.02 1oahB1 GLU 42 HG2 -0.00 0.06 -0.06 -0.04 2.34 2.30 1oahB1 GLU 42 HG3 0.01 -0.03 0.09 -0.04 2.34 2.37 1oahB1 THR 43 H -0.03 -0.07 -0.62 -0.55 8.28 7.02 1oahB1 THR 43 HA -0.04 0.29 0.76 -0.75 4.39 4.65 1oahB1 THR 43 HB -0.07 0.00 0.08 -0.04 4.32 4.29 1oahB1 THR 43 HG23 -0.04 0.00 -0.14 -0.04 1.22 1.00 1oahB1 GLU 44 H -0.01 0.66 -0.21 -0.55 8.60 8.50 1oahB1 GLU 44 HA -0.03 -0.09 0.34 -0.75 4.29 3.75 1oahB1 GLU 44 HB2 -0.07 -0.02 0.13 -0.04 2.09 2.09 1oahB1 GLU 44 HB3 0.06 0.08 0.03 -0.04 1.99 2.12 1oahB1 GLU 44 HG2 -0.20 0.03 -0.00 -0.04 2.34 2.12 1oahB1 GLU 44 HG3 0.09 0.02 -0.17 -0.04 2.34 2.24 1oahB1 THR 45 H -0.03 0.04 0.22 -0.55 8.28 7.95 1oahB1 THR 45 HA -0.07 0.22 0.83 -0.75 4.39 4.62 1oahB1 THR 45 HB -0.17 -0.03 0.11 -0.04 4.32 4.19 1oahB1 THR 45 HG23 -0.19 0.05 -0.10 -0.04 1.22 0.94 1oahB1 LYS 46 H 0.03 -0.01 0.04 -0.55 8.42 7.92 1oahB1 LYS 46 HA 0.04 0.32 0.73 -0.75 4.32 4.67 1oahB1 LYS 46 HB2 0.02 -0.02 0.13 -0.04 1.87 1.97 1oahB1 LYS 46 HB3 0.05 -0.08 0.03 -0.04 1.79 1.76 1oahB1 LYS 46 HG2 0.02 0.05 -0.09 -0.04 1.46 1.40 1oahB1 LYS 46 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.37 1oahB1 LYS 46 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.66 1oahB1 LYS 46 HD3 0.01 0.07 -0.01 -0.04 1.68 1.70 1oahB1 LYS 46 HE2 -0.00 -0.07 0.00 -0.04 2.99 2.88 1oahB1 LYS 46 HE3 -0.01 0.06 -0.01 -0.04 2.99 3.00 1oahB1 MET 47 H 0.08 0.74 0.39 -0.55 8.47 9.14 1oahB1 MET 47 HA 0.16 -0.01 0.48 -0.75 4.52 4.40 1oahB1 MET 47 HB2 0.05 0.33 0.28 -0.04 2.15 2.76 1oahB1 MET 47 HB3 0.16 -0.07 0.16 -0.04 2.03 2.24 1oahB1 MET 47 HG2 0.09 -0.01 -0.02 -0.04 2.63 2.65 1oahB1 MET 47 HG3 -0.03 -0.14 0.12 -0.04 2.56 2.46 1oahB1 MET 47 HE3 -0.03 0.01 0.05 -0.04 2.10 2.09 1oahB1 SER 48 H 0.15 0.13 -0.04 -0.55 8.46 8.15 1oahB1 SER 48 HA 0.09 0.08 0.39 -0.75 4.49 4.29 1oahB1 SER 48 HB2 0.02 0.04 0.06 -0.04 3.95 4.03 1oahB1 SER 48 HB3 0.11 0.05 0.10 -0.04 3.93 4.15 1oahB1 ALA 49 H 0.11 0.32 -0.63 -0.55 8.40 7.65 1oahB1 ALA 49 HA -0.07 0.06 0.38 -0.75 4.34 3.95 1oahB1 ALA 49 HB3 -0.16 0.03 0.08 -0.04 1.41 1.32 1oahB1 PHE 50 H 0.29 0.52 -0.39 -0.55 8.34 8.22 1oahB1 PHE 50 HA 0.10 0.17 0.82 -0.75 4.62 4.96 1oahB1 PHE 50 HB2 0.10 0.15 0.08 -0.04 3.15 3.44 1oahB1 PHE 50 HB3 0.13 -0.02 0.04 -0.04 3.06 3.16 1oahB1 PHE 50 HD2 -0.00 0.09 0.01 -0.04 7.28 7.34 1oahB1 PHE 50 HE2 -0.05 0.05 -0.18 -0.04 7.38 7.17 1oahB1 PHE 50 HZ -0.03 0.09 -0.15 -0.04 7.32 7.19 1oahB1 LYS 51 H -0.05 0.30 -0.13 -0.55 8.42 7.98 1oahB1 LYS 51 HA -0.25 0.07 0.19 -0.75 4.32 3.58 1oahB1 LYS 51 HB2 -1.22 -0.02 0.08 -0.04 1.87 0.68 1oahB1 LYS 51 HB3 -0.34 0.08 0.12 -0.04 1.79 1.61 1oahB1 LYS 51 HG2 -0.28 0.03 -0.37 -0.04 1.46 0.80 1oahB1 LYS 51 HG3 -0.71 -0.02 -0.03 -0.04 1.46 0.66 1oahB1 LYS 51 HD2 -0.55 -0.01 -0.03 -0.04 1.69 1.07 1oahB1 LYS 51 HD3 -0.25 0.01 -0.03 -0.04 1.68 1.37 1oahB1 LYS 51 HE2 -0.11 0.01 -0.07 -0.04 2.99 2.78 1oahB1 LYS 51 HE3 -0.09 -0.00 -0.04 -0.04 2.99 2.81 1oahB1 GLY 52 H -0.11 0.16 -0.19 -0.55 8.43 7.75 1oahB1 GLY 52 HA2 -0.10 0.06 0.32 -0.51 4.01 3.78 1oahB1 GLY 52 HA3 -0.10 0.03 0.25 -0.51 4.01 3.68 1oahB1 GLN 53 H -0.11 0.10 -0.31 -0.55 8.47 7.61 1oahB1 GLN 53 HA -0.31 0.14 0.66 -0.75 4.36 4.10 1oahB1 GLN 53 HB2 -0.23 -0.07 0.05 -0.04 2.15 1.85 1oahB1 GLN 53 HB3 -0.36 0.06 0.05 -0.04 2.02 1.72 1oahB1 GLN 53 HG2 -1.36 0.03 0.01 -0.04 2.40 1.04 1oahB1 GLN 53 HG3 -0.45 -0.00 0.13 -0.04 2.39 2.02 1oahB1 GLN 53 HE21 -0.04 0.02 0.06 -0.04 6.97 6.97 1oahB1 GLN 53 HE22 -0.17 0.02 0.04 -0.04 7.69 7.54 1oahB1 PHE 54 H 0.02 0.36 -0.29 -0.55 8.34 7.88 1oahB1 PHE 54 HA 0.00 0.16 0.86 -0.75 4.62 4.89 1oahB1 PHE 54 HB2 0.06 0.08 0.13 -0.04 3.15 3.37 1oahB1 PHE 54 HB3 -0.02 -0.18 0.15 -0.04 3.06 2.97 1oahB1 PHE 54 HD2 0.07 -0.03 0.01 -0.04 7.28 7.28 1oahB1 PHE 54 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 1oahB1 PHE 54 HZ 0.01 0.09 -0.06 -0.04 7.32 7.32 1oahB1 PRO 55 HA 0.06 0.08 0.44 -0.51 4.44 4.52 1oahB1 PRO 55 HB2 0.03 -0.02 -0.03 -0.04 2.28 2.22 1oahB1 PRO 55 HB3 -0.01 0.09 0.10 -0.04 2.02 2.15 1oahB1 PRO 55 HG2 0.02 -0.09 0.07 -0.04 2.03 1.99 1oahB1 PRO 55 HG3 -0.02 0.09 0.04 -0.04 2.03 2.09 1oahB1 PRO 55 HD2 -0.06 0.22 -0.20 -0.04 3.68 3.60 1oahB1 PRO 55 HD3 -0.07 0.34 -0.26 -0.04 3.65 3.63 1oahB1 GLN 56 H 0.09 0.18 -0.19 -0.55 8.47 8.00 1oahB1 GLN 56 HA 0.07 0.09 0.37 -0.75 4.36 4.14 1oahB1 GLN 56 HB2 0.08 -0.01 0.07 -0.04 2.15 2.25 1oahB1 GLN 56 HB3 0.07 0.03 -0.04 -0.04 2.02 2.05 1oahB1 GLN 56 HG2 0.05 0.03 -0.03 -0.04 2.40 2.41 1oahB1 GLN 56 HG3 0.05 -0.06 0.01 -0.04 2.39 2.35 1oahB1 GLN 56 HE21 0.05 0.03 -0.04 -0.04 6.97 6.97 1oahB1 GLN 56 HE22 0.06 -0.04 0.01 -0.04 7.69 7.68 1oahB1 GLN 57 H 0.08 0.15 -0.10 -0.55 8.47 8.04 1oahB1 GLN 57 HA -0.09 0.09 0.44 -0.75 4.36 4.04 1oahB1 GLN 57 HB2 -0.14 0.06 0.09 -0.04 2.15 2.12 1oahB1 GLN 57 HB3 -0.70 0.02 0.03 -0.04 2.02 1.33 1oahB1 GLN 57 HG2 -0.23 0.06 0.03 -0.04 2.40 2.22 1oahB1 GLN 57 HG3 -0.10 0.08 0.03 -0.04 2.39 2.36 1oahB1 GLN 57 HE21 0.12 0.04 0.01 -0.04 6.97 7.10 1oahB1 GLN 57 HE22 0.11 -0.04 0.04 -0.04 7.69 7.75 1oahB1 TYR 58 H 0.17 0.52 -0.26 -0.55 8.29 8.18 1oahB1 TYR 58 HA 0.01 0.02 0.38 -0.75 4.56 4.21 1oahB1 TYR 58 HB2 0.06 0.09 0.00 -0.04 3.06 3.17 1oahB1 TYR 58 HB3 0.04 0.08 0.11 -0.04 2.98 3.18 1oahB1 TYR 58 HD2 0.04 0.05 -0.20 -0.04 7.15 7.00 1oahB1 TYR 58 HE2 0.05 -0.03 -0.19 -0.04 6.85 6.63 1oahB1 ALA 59 H 0.18 0.66 -0.09 -0.55 8.40 8.61 1oahB1 ALA 59 HA 0.07 0.01 0.44 -0.75 4.34 4.11 1oahB1 ALA 59 HB3 0.07 0.02 0.10 -0.04 1.41 1.55 1oahB1 SER 60 H 0.05 0.44 -0.36 -0.55 8.46 8.04 1oahB1 SER 60 HA -0.00 0.03 0.44 -0.75 4.49 4.21 1oahB1 SER 60 HB2 0.10 0.17 0.12 -0.04 3.95 4.29 1oahB1 SER 60 HB3 0.15 0.17 0.17 -0.04 3.93 4.37 1oahB1 TYR 61 H 0.11 0.61 -0.08 -0.55 8.29 8.38 1oahB1 TYR 61 HA 0.06 0.21 0.42 -0.75 4.56 4.51 1oahB1 TYR 61 HB2 -0.06 0.09 0.16 -0.04 3.06 3.21 1oahB1 TYR 61 HB3 -0.25 0.06 0.10 -0.04 2.98 2.86 1oahB1 TYR 61 HD2 -0.02 0.06 0.03 -0.04 7.15 7.17 1oahB1 TYR 61 HE2 0.06 0.09 0.01 -0.04 6.85 6.97 1oahB1 MET 62 H -0.12 0.39 -0.40 -0.55 8.47 7.79 1oahB1 MET 62 HA -0.23 0.03 0.46 -0.75 4.52 4.03 1oahB1 MET 62 HB2 -0.10 0.16 0.14 -0.04 2.15 2.31 1oahB1 MET 62 HB3 -0.11 -0.07 0.06 -0.04 2.03 1.87 1oahB1 MET 62 HG2 -0.52 0.21 0.00 -0.04 2.63 2.28 1oahB1 MET 62 HG3 -0.03 -0.06 -0.01 -0.04 2.56 2.42 1oahB1 MET 62 HE3 -0.42 0.00 -0.10 -0.04 2.10 1.54 1oahB1 LYS 63 H -0.20 0.44 -0.43 -0.55 8.42 7.67 1oahB1 LYS 63 HA -0.35 0.03 0.48 -0.75 4.32 3.73 1oahB1 LYS 63 HB2 -0.70 0.17 0.08 -0.04 1.87 1.37 1oahB1 LYS 63 HB3 -1.58 -0.08 0.11 -0.04 1.79 0.20 1oahB1 LYS 63 HG2 -0.48 -0.05 0.05 -0.04 1.46 0.93 1oahB1 LYS 63 HG3 -0.29 0.19 0.11 -0.04 1.46 1.43 1oahB1 LYS 63 HD2 -0.26 0.00 0.07 -0.04 1.69 1.46 1oahB1 LYS 63 HD3 -1.01 -0.04 0.02 -0.04 1.68 0.60 1oahB1 LYS 63 HE2 -0.28 -0.01 -0.01 -0.04 2.99 2.64 1oahB1 LYS 63 HE3 -0.14 0.02 -0.04 -0.04 2.99 2.78 1oahB1 ASN 64 H -0.18 0.51 -0.46 -0.55 8.53 7.85 1oahB1 ASN 64 HA 0.20 0.08 0.53 -0.75 4.76 4.81 1oahB1 ASN 64 HB2 -0.36 0.19 0.15 -0.04 2.88 2.82 1oahB1 ASN 64 HB3 -0.17 -0.28 0.21 -0.04 2.79 2.52 1oahB1 ASN 64 HD21 -0.25 0.26 0.32 -0.04 7.03 7.32 1oahB1 ASN 64 HD22 -0.97 0.23 0.28 -0.04 7.74 7.23 1oahB1 ASN 65 H -0.14 0.48 -0.56 -0.55 8.53 7.77 1oahB1 ASN 65 HA -0.09 0.06 0.54 -0.75 4.76 4.52 1oahB1 ASN 65 HB2 -0.08 0.14 0.10 -0.04 2.88 3.00 1oahB1 ASN 65 HB3 0.01 -0.07 0.10 -0.04 2.79 2.80 1oahB1 ASN 65 HD21 -0.20 -0.06 0.05 -0.04 7.03 6.78 1oahB1 ASN 65 HD22 -0.12 0.08 0.11 -0.04 7.74 7.76 1oahB1 GLU 66 H 0.04 0.49 -0.30 -0.55 8.60 8.28 1oahB1 GLU 66 HA 0.07 0.02 0.63 -0.75 4.29 4.25 1oahB1 GLU 66 HB2 -0.04 0.01 0.14 -0.04 2.09 2.16 1oahB1 GLU 66 HB3 0.20 0.09 0.20 -0.04 1.99 2.44 1oahB1 GLU 66 HG2 0.07 -0.05 0.04 -0.04 2.34 2.36 1oahB1 GLU 66 HG3 0.07 0.02 0.03 -0.04 2.34 2.43 1oahB1 ASP 67 H 0.07 0.17 0.13 -0.55 8.40 8.23 1oahB1 ASP 67 HA 0.05 0.20 0.86 -0.75 4.63 4.98 1oahB1 ASP 67 HB2 -0.10 0.16 0.29 -0.04 2.71 3.02 1oahB1 ASP 67 HB3 -0.05 -0.03 -0.02 -0.04 2.70 2.56 1oahB1 ARG 68 H 0.05 -0.01 -0.09 -0.55 8.46 7.86 1oahB1 ARG 68 HA -0.01 0.29 0.92 -0.75 4.34 4.79 1oahB1 ARG 68 HB2 0.03 -0.04 0.03 -0.04 1.90 1.87 1oahB1 ARG 68 HB3 0.01 0.02 0.03 -0.04 1.80 1.82 1oahB1 ARG 68 HG2 0.00 0.09 -0.05 -0.04 1.67 1.67 1oahB1 ARG 68 HG3 0.02 -0.12 -0.28 -0.04 1.67 1.25 1oahB1 ARG 68 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 1oahB1 ARG 68 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 1oahB1 ILE 69 H 0.04 0.01 0.02 -0.55 8.25 7.78 1oahB1 ILE 69 HA 0.00 0.19 0.74 -0.75 4.18 4.36 1oahB1 ILE 69 HB 0.07 -0.05 0.09 -0.04 1.89 1.96 1oahB1 ILE 69 HG12 0.07 -0.14 -0.02 -0.04 1.49 1.37 1oahB1 ILE 69 HG13 0.10 0.04 0.00 -0.04 1.21 1.31 1oahB1 ILE 69 HG23 0.02 0.02 -0.12 -0.04 0.93 0.81 1oahB1 ILE 69 HD13 0.03 0.04 -0.10 -0.04 0.88 0.81 1oahB1 MET 70 H -0.04 0.23 0.23 -0.55 8.47 8.35 1oahB1 MET 70 HA -0.10 0.02 1.03 -0.75 4.52 4.71 1oahB1 MET 70 HB2 -0.09 -0.04 0.11 -0.04 2.15 2.09 1oahB1 MET 70 HB3 -0.26 0.23 0.07 -0.04 2.03 2.04 1oahB1 MET 70 HG2 -0.15 -0.04 -0.19 -0.04 2.63 2.21 1oahB1 MET 70 HG3 -0.38 0.02 -0.04 -0.04 2.56 2.13 1oahB1 MET 70 HE3 -1.09 0.04 -0.19 -0.04 2.10 0.82 1oahB1 THR 71 H -0.04 0.79 0.18 -0.55 8.28 8.66 1oahB1 THR 71 HA -0.01 0.23 0.78 -0.75 4.39 4.63 1oahB1 THR 71 HB -0.00 -0.06 0.12 -0.04 4.32 4.34 1oahB1 THR 71 HG23 -0.04 0.00 -0.31 -0.04 1.22 0.84 1oahB1 ASP 72 H 0.02 0.09 0.11 -0.55 8.40 8.08 1oahB1 ASP 72 HA -0.06 0.13 0.42 -0.75 4.63 4.36 1oahB1 ASP 72 HB2 0.09 -0.07 0.11 -0.04 2.71 2.79 1oahB1 ASP 72 HB3 -0.23 0.06 0.02 -0.04 2.70 2.50 1oahB1 TYR 73 H 0.18 -0.18 -0.06 -0.55 8.29 7.68 1oahB1 TYR 73 HA 0.30 0.29 0.93 -0.75 4.56 5.33 1oahB1 TYR 73 HB2 0.03 -0.09 -0.03 -0.04 3.06 2.93 1oahB1 TYR 73 HB3 0.04 0.08 0.02 -0.04 2.98 3.09 1oahB1 TYR 73 HD2 -0.36 -0.01 -0.05 -0.04 7.15 6.69 1oahB1 TYR 73 HE2 -0.79 -0.01 -0.05 -0.04 6.85 5.95 1oahB1 LYS 74 H 0.13 -0.23 -0.03 -0.55 8.42 7.73 1oahB1 LYS 74 HA 0.11 0.36 0.86 -0.75 4.32 4.90 1oahB1 LYS 74 HB2 0.05 -0.15 0.06 -0.04 1.87 1.79 1oahB1 LYS 74 HB3 0.05 -0.02 0.23 -0.04 1.79 2.00 1oahB1 LYS 74 HG2 0.14 -0.17 -0.36 -0.04 1.46 1.03 1oahB1 LYS 74 HG3 0.07 0.09 0.02 -0.04 1.46 1.59 1oahB1 LYS 74 HD2 0.17 0.22 0.03 -0.04 1.69 2.08 1oahB1 LYS 74 HD3 0.15 -0.02 -0.11 -0.04 1.68 1.66 1oahB1 LYS 74 HE2 0.09 0.14 0.16 -0.04 2.99 3.34 1oahB1 LYS 74 HE3 0.07 -0.09 0.13 -0.04 2.99 3.06 1oahB1 GLY 75 H 0.00 0.28 0.22 -0.55 8.43 8.39 1oahB1 GLY 75 HA2 -0.04 -0.03 0.35 -0.51 4.01 3.79 1oahB1 GLY 75 HA3 -0.08 0.11 0.92 -0.51 4.01 4.45 1oahB1 SER 76 H -0.03 0.62 0.21 -0.55 8.46 8.72 1oahB1 SER 76 HA -0.01 0.54 0.98 -0.75 4.49 5.24 1oahB1 SER 76 HB2 0.04 -0.18 0.11 -0.04 3.95 3.88 1oahB1 SER 76 HB3 0.05 0.02 0.32 -0.04 3.93 4.28 1oahB1 VAL 77 H -0.04 0.05 -0.25 -0.55 8.24 7.44 1oahB1 VAL 77 HA -0.04 0.31 0.75 -0.75 4.13 4.39 1oahB1 VAL 77 HB -0.05 -0.07 -0.03 -0.04 2.12 1.93 1oahB1 VAL 77 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.79 1oahB1 VAL 77 HG23 -0.05 0.02 -0.32 -0.04 0.95 0.56 1oahB1 PRO 78 HA -0.12 0.24 0.31 -0.51 4.44 4.37 1oahB1 PRO 78 HB2 -0.05 -0.03 0.18 -0.04 2.28 2.34 1oahB1 PRO 78 HB3 -0.07 0.03 0.02 -0.04 2.02 1.96 1oahB1 PRO 78 HG2 -0.06 0.01 0.04 -0.04 2.03 1.97 1oahB1 PRO 78 HG3 -0.11 -0.02 0.05 -0.04 2.03 1.91 1oahB1 PRO 78 HD2 -0.06 0.06 0.14 -0.04 3.68 3.78 1oahB1 PRO 78 HD3 -0.09 0.25 0.17 -0.04 3.65 3.94 1oahB1 TYR 79 H 0.08 0.40 -0.15 -0.55 8.29 8.07 1oahB1 TYR 79 HA -0.15 0.31 0.48 -0.75 4.56 4.45 1oahB1 TYR 79 HB2 -0.04 0.10 -0.52 -0.04 3.06 2.55 1oahB1 TYR 79 HB3 -0.10 -0.08 -0.23 -0.04 2.98 2.52 1oahB1 TYR 79 HD2 -0.06 0.20 -0.25 -0.04 7.15 7.00 1oahB1 TYR 79 HE2 -0.03 -0.00 -0.20 -0.04 6.85 6.58 1oahB1 HIS 80 H -0.03 0.59 0.33 -0.55 8.41 8.75 1oahB1 HIS 80 HA -0.04 0.06 0.65 -0.75 4.63 4.55 1oahB1 HIS 80 HB2 0.13 0.01 0.31 -0.04 3.26 3.67 1oahB1 HIS 80 HB3 0.10 -0.04 0.13 -0.04 3.20 3.35 1oahB1 HIS 80 HD2 0.00 0.04 -0.06 -0.04 6.97 6.91 1oahB1 HIS 80 HE1 0.04 -0.05 0.05 -0.04 7.75 7.75 1oahB1 LYS 81 H -0.05 0.64 0.46 -0.55 8.42 8.91 1oahB1 LYS 81 HA 0.08 0.06 0.10 -0.75 4.32 3.80 1oahB1 LYS 81 HB2 -0.05 0.11 0.02 -0.04 1.87 1.90 1oahB1 LYS 81 HB3 0.17 -0.04 0.05 -0.04 1.79 1.92 1oahB1 LYS 81 HG2 -0.51 -0.01 -0.07 -0.04 1.46 0.82 1oahB1 LYS 81 HG3 -0.54 -0.07 -0.16 -0.04 1.46 0.65 1oahB1 LYS 81 HD2 -0.45 0.08 -0.40 -0.04 1.69 0.87 1oahB1 LYS 81 HD3 -0.64 -0.00 -0.18 -0.04 1.68 0.82 1oahB1 LYS 81 HE2 0.20 -0.01 -0.03 -0.04 2.99 3.10 1oahB1 LYS 81 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1oahB1 ASN 82 H 0.24 0.10 -0.42 -0.55 8.53 7.90 1oahB1 ASN 82 HA 0.19 0.29 0.72 -0.75 4.76 5.20 1oahB1 ASN 82 HB2 0.12 0.02 0.10 -0.04 2.88 3.08 1oahB1 ASN 82 HB3 0.22 -0.07 0.01 -0.04 2.79 2.91 1oahB1 ASN 82 HD21 0.12 0.36 0.08 -0.04 7.03 7.55 1oahB1 ASN 82 HD22 0.10 0.04 0.02 -0.04 7.74 7.85 1oahB1 ASP 83 H 0.28 0.65 -0.07 -0.55 8.40 8.72 1oahB1 ASP 83 HA 0.12 0.10 0.73 -0.75 4.63 4.83 1oahB1 ASP 83 HB2 0.23 0.04 0.11 -0.04 2.71 3.05 1oahB1 ASP 83 HB3 0.23 0.17 0.30 -0.04 2.70 3.37 1oahB1 ASN 84 H 0.06 0.27 0.10 -0.55 8.53 8.42 1oahB1 ASN 84 HA 0.02 0.37 0.89 -0.75 4.76 5.29 1oahB1 ASN 84 HB2 -0.00 0.04 0.18 -0.04 2.88 3.06 1oahB1 ASN 84 HB3 0.08 -0.01 -0.10 -0.04 2.79 2.72 1oahB1 ASN 84 HD21 -0.03 -0.05 0.01 -0.04 7.03 6.91 1oahB1 ASN 84 HD22 0.03 0.08 0.04 -0.04 7.74 7.84 1oahB1 VAL 85 H 0.04 -0.05 -0.19 -0.55 8.24 7.50 1oahB1 VAL 85 HA -0.01 0.23 0.88 -0.75 4.13 4.48 1oahB1 VAL 85 HB 0.03 -0.07 0.08 -0.04 2.12 2.12 1oahB1 VAL 85 HG13 0.01 0.00 -0.16 -0.04 0.97 0.78 1oahB1 VAL 85 HG23 0.00 -0.00 -0.06 -0.04 0.95 0.85 1oahB1 ASN 86 H 0.04 -0.03 -0.01 -0.55 8.53 7.98 1oahB1 ASN 86 HA 0.00 0.19 0.66 -0.75 4.76 4.86 1oahB1 ASN 86 HB2 0.03 -0.05 0.01 -0.04 2.88 2.84 1oahB1 ASN 86 HB3 0.01 0.08 0.05 -0.04 2.79 2.89 1oahB1 ASN 86 HD21 0.06 0.02 -0.04 -0.04 7.03 7.03 1oahB1 ASN 86 HD22 0.07 0.01 -0.02 -0.04 7.74 7.76 1oahB1 PRO 87 HA -0.03 0.08 0.37 -0.51 4.44 4.34 1oahB1 PRO 87 HB2 -0.02 0.16 -0.01 -0.04 2.28 2.38 1oahB1 PRO 87 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.04 1oahB1 PRO 87 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 1oahB1 PRO 87 HG3 -0.02 0.07 0.04 -0.04 2.03 2.07 1oahB1 PRO 87 HD2 -0.01 0.07 0.15 -0.04 3.68 3.86 1oahB1 PRO 87 HD3 -0.01 0.19 0.23 -0.04 3.65 4.02 1oahB1 LEU 88 H -0.01 0.04 0.11 -0.55 8.37 7.96 1oahB1 LEU 88 HA -0.03 0.18 0.47 -0.75 4.35 4.22 1oahB1 LEU 88 HB2 -0.02 -0.06 0.12 -0.04 1.64 1.64 1oahB1 LEU 88 HB3 -0.04 0.03 0.01 -0.04 1.64 1.60 1oahB1 LEU 88 HG 0.06 0.00 0.15 -0.04 1.64 1.80 1oahB1 LEU 88 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 1oahB1 LEU 88 HD23 -0.24 0.02 -0.04 -0.04 0.89 0.60 1oahB1 PRO 89 HA -0.02 0.06 0.28 -0.51 4.44 4.25 1oahB1 PRO 89 HB2 -0.03 0.06 0.02 -0.04 2.28 2.28 1oahB1 PRO 89 HB3 -0.03 0.01 0.04 -0.04 2.02 2.00 1oahB1 PRO 89 HG2 -0.04 0.04 -0.11 -0.04 2.03 1.88 1oahB1 PRO 89 HG3 -0.03 0.01 0.02 -0.04 2.03 2.00 1oahB1 PRO 89 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 1oahB1 PRO 89 HD3 -0.02 0.09 0.21 -0.04 3.65 3.88 1oahB1 LYS 90 H -0.03 0.34 -0.04 -0.55 8.42 8.14 1oahB1 LYS 90 HA -0.21 0.07 0.63 -0.75 4.32 4.06 1oahB1 LYS 90 HB2 -0.05 -0.03 0.06 -0.04 1.87 1.81 1oahB1 LYS 90 HB3 -0.02 0.12 0.07 -0.04 1.79 1.93 1oahB1 LYS 90 HG2 0.03 -0.05 -0.02 -0.04 1.46 1.37 1oahB1 LYS 90 HG3 0.01 0.00 -0.25 -0.04 1.46 1.19 1oahB1 LYS 90 HD2 -0.35 0.02 0.11 -0.04 1.69 1.43 1oahB1 LYS 90 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1oahB1 LYS 90 HE2 0.30 0.00 0.02 -0.04 2.99 3.28 1oahB1 LYS 90 HE3 0.13 -0.02 -0.01 -0.04 2.99 3.05 1oahB1 GLY 91 H 0.00 0.50 -0.32 -0.55 8.43 8.07 1oahB1 GLY 91 HA2 0.20 0.19 0.86 -0.51 4.01 4.75 1oahB1 GLY 91 HA3 0.07 0.01 0.24 -0.51 4.01 3.82 1oahB1 PHE 92 H 0.02 0.69 0.28 -0.55 8.34 8.78 1oahB1 PHE 92 HA -0.32 0.01 0.60 -0.75 4.62 4.15 1oahB1 PHE 92 HB2 -1.50 0.09 -0.49 -0.04 3.15 1.20 1oahB1 PHE 92 HB3 -0.90 0.04 -0.25 -0.04 3.06 1.91 1oahB1 PHE 92 HD2 -0.29 0.08 -0.10 -0.04 7.28 6.93 1oahB1 PHE 92 HE2 -0.16 0.03 -0.08 -0.04 7.38 7.12 1oahB1 PHE 92 HZ -0.22 0.22 -0.10 -0.04 7.32 7.18 1oahB1 LYS 93 H -0.99 0.14 0.11 -0.55 8.42 7.13 1oahB1 LYS 93 HA -0.30 0.14 0.38 -0.75 4.32 3.79 1oahB1 LYS 93 HB2 -0.53 0.02 0.08 -0.04 1.87 1.41 1oahB1 LYS 93 HB3 -0.44 -0.01 0.10 -0.04 1.79 1.40 1oahB1 LYS 93 HG2 -1.39 -0.08 0.13 -0.04 1.46 0.08 1oahB1 LYS 93 HG3 -1.79 0.09 -0.04 -0.04 1.46 -0.32 1oahB1 LYS 93 HD2 -0.66 -0.01 0.01 -0.04 1.69 0.99 1oahB1 LYS 93 HD3 -0.45 -0.03 0.03 -0.04 1.68 1.18 1oahB1 LYS 93 HE2 -0.47 0.00 0.02 -0.04 2.99 2.51 1oahB1 LYS 93 HE3 -0.97 0.14 0.05 -0.04 2.99 2.17 1oahB1 HIS 94 H -1.32 0.02 -0.37 -0.55 8.41 6.19 1oahB1 HIS 94 HA -0.25 0.28 0.99 -0.75 4.63 4.89 1oahB1 HIS 94 HB2 -0.42 0.02 0.13 -0.04 3.26 2.95 1oahB1 HIS 94 HB3 -0.78 -0.01 0.20 -0.04 3.20 2.57 1oahB1 HIS 94 HD2 -0.34 0.19 -0.14 -0.04 6.97 6.63 1oahB1 HIS 94 HE1 -0.78 -0.10 0.01 -0.04 7.75 6.83 1oahB1 ALA 95 H 0.10 0.27 -0.44 -0.55 8.40 7.78 1oahB1 ALA 95 HA 0.48 0.16 0.63 -0.75 4.34 4.85 1oahB1 ALA 95 HB3 0.28 -0.02 -0.46 -0.04 1.41 1.17 1oahB1 GLN 96 H 0.28 0.79 0.24 -0.55 8.47 9.23 1oahB1 GLN 96 HA 0.07 0.16 0.81 -0.75 4.36 4.65 1oahB1 GLN 96 HB2 0.15 0.01 0.16 -0.04 2.15 2.42 1oahB1 GLN 96 HB3 -0.03 -0.10 0.03 -0.04 2.02 1.88 1oahB1 GLN 96 HG2 0.09 -0.00 -0.11 -0.04 2.40 2.34 1oahB1 GLN 96 HG3 0.35 0.06 -0.16 -0.04 2.39 2.59 1oahB1 GLN 96 HE21 0.39 0.06 -0.04 -0.04 6.97 7.34 1oahB1 GLN 96 HE22 0.37 0.06 0.00 -0.04 7.69 8.08 1oahB1 PRO 97 HA -0.01 0.37 0.33 -0.51 4.44 4.62 1oahB1 PRO 97 HB2 -0.33 -0.00 -0.03 -0.04 2.28 1.88 1oahB1 PRO 97 HB3 -0.13 0.02 0.08 -0.04 2.02 1.95 1oahB1 PRO 97 HG2 -0.13 -0.00 0.09 -0.04 2.03 1.94 1oahB1 PRO 97 HG3 -0.05 0.07 0.06 -0.04 2.03 2.07 1oahB1 PRO 97 HD2 -0.05 0.04 0.23 -0.04 3.68 3.86 1oahB1 PRO 97 HD3 0.06 0.47 0.06 -0.04 3.65 4.20 1oahB1 TYR 98 H -0.04 0.10 -0.28 -0.55 8.29 7.52 1oahB1 TYR 98 HA -0.11 0.15 0.62 -0.75 4.56 4.46 1oahB1 TYR 98 HB2 -0.24 0.00 -0.00 -0.04 3.06 2.77 1oahB1 TYR 98 HB3 -0.25 -0.00 0.02 -0.04 2.98 2.70 1oahB1 TYR 98 HD2 -0.19 -0.06 -0.02 -0.04 7.15 6.84 1oahB1 TYR 98 HE2 -0.23 0.08 -0.13 -0.04 6.85 6.52 1oahB1 LEU 99 H -0.04 0.47 -0.26 -0.55 8.37 8.00 1oahB1 LEU 99 HA -0.54 -0.00 0.19 -0.75 4.35 3.24 1oahB1 LEU 99 HB2 0.12 0.02 0.03 -0.04 1.64 1.77 1oahB1 LEU 99 HB3 -0.15 0.04 -0.11 -0.04 1.64 1.38 1oahB1 LEU 99 HG -0.00 0.16 0.05 -0.04 1.64 1.81 1oahB1 LEU 99 HD13 0.50 -0.01 -0.17 -0.04 0.93 1.22 1oahB1 LEU 99 HD23 -0.50 -0.02 -0.09 -0.04 0.89 0.24 1oahB1 LYS 100 H 0.10 0.22 -0.15 -0.55 8.42 8.04 1oahB1 LYS 100 HA 0.25 0.10 0.28 -0.75 4.32 4.20 1oahB1 LYS 100 HB2 0.13 0.07 0.09 -0.04 1.87 2.12 1oahB1 LYS 100 HB3 0.15 -0.01 -0.06 -0.04 1.79 1.83 1oahB1 LYS 100 HG2 0.20 0.10 -0.05 -0.04 1.46 1.67 1oahB1 LYS 100 HG3 0.18 -0.11 -0.03 -0.04 1.46 1.46 1oahB1 LYS 100 HD2 0.13 0.16 -0.38 -0.04 1.69 1.56 1oahB1 LYS 100 HD3 0.15 0.01 -0.17 -0.04 1.68 1.63 1oahB1 LYS 100 HE2 0.12 -0.09 -0.07 -0.04 2.99 2.90 1oahB1 LYS 100 HE3 0.10 -0.20 -0.04 -0.04 2.99 2.81 1oahB1 ASN 101 H 0.14 0.11 -0.21 -0.55 8.53 8.02 1oahB1 ASN 101 HA 0.40 0.03 0.37 -0.75 4.76 4.81 1oahB1 ASN 101 HB2 0.09 0.12 0.11 -0.04 2.88 3.16 1oahB1 ASN 101 HB3 0.02 -0.01 -0.04 -0.04 2.79 2.73 1oahB1 ASN 101 HD21 -0.09 0.40 -0.10 -0.04 7.03 7.20 1oahB1 ASN 101 HD22 -0.59 -0.03 -0.09 -0.04 7.74 6.98 1oahB1 LEU 102 H 0.00 0.49 -0.14 -0.55 8.37 8.18 1oahB1 LEU 102 HA 0.19 -0.00 0.34 -0.75 4.35 4.13 1oahB1 LEU 102 HB2 -0.40 0.09 -0.01 -0.04 1.64 1.29 1oahB1 LEU 102 HB3 0.30 -0.04 0.01 -0.04 1.64 1.87 1oahB1 LEU 102 HG -0.15 0.02 -0.02 -0.04 1.64 1.45 1oahB1 LEU 102 HD13 -0.73 -0.02 -0.16 -0.04 0.93 -0.02 1oahB1 LEU 102 HD23 0.12 0.00 -0.07 -0.04 0.89 0.90 1oahB1 TRP 103 H 0.21 0.39 -0.61 -0.55 7.97 7.42 1oahB1 TRP 103 HA 0.22 0.16 0.76 -0.75 4.62 5.00 1oahB1 TRP 103 HB2 0.06 0.13 -0.21 -0.04 3.23 3.18 1oahB1 TRP 103 HB3 -0.16 -0.19 -0.05 -0.04 3.23 2.79 1oahB1 TRP 103 HD1 0.24 0.13 -0.15 -0.04 7.22 7.39 1oahB1 TRP 103 HE1 -0.01 -0.03 -0.07 -0.04 10.20 10.04 1oahB1 TRP 103 HE3 0.18 0.17 -0.31 -0.04 7.59 7.59 1oahB1 TRP 103 HZ2 0.07 -0.03 -0.05 -0.04 7.44 7.38 1oahB1 TRP 103 HZ3 0.17 -0.01 -0.12 -0.04 7.13 7.12 1oahB1 TRP 103 HH2 -0.11 -0.00 -0.09 -0.04 7.19 6.94 1oahB1 LEU 104 H 0.21 0.43 -0.26 -0.55 8.37 8.20 1oahB1 LEU 104 HA 0.01 0.01 0.42 -0.75 4.35 4.03 1oahB1 LEU 104 HB2 0.10 0.25 0.21 -0.04 1.64 2.16 1oahB1 LEU 104 HB3 -0.57 -0.22 0.08 -0.04 1.64 0.89 1oahB1 LEU 104 HG -0.06 0.00 -0.08 -0.04 1.64 1.46 1oahB1 LEU 104 HD13 0.15 -0.00 -0.13 -0.04 0.93 0.91 1oahB1 LEU 104 HD23 -0.16 0.02 -0.15 -0.04 0.89 0.56 1oahB1 GLY 105 H -0.08 0.14 0.19 -0.55 8.43 8.13 1oahB1 GLY 105 HA2 0.00 0.02 0.33 -0.51 4.01 3.86 1oahB1 GLY 105 HA3 0.14 0.12 0.65 -0.51 4.01 4.40 1oahB1 TYR 106 H -0.25 0.51 0.01 -0.55 8.29 8.01 1oahB1 TYR 106 HA -0.41 0.22 0.81 -0.75 4.56 4.42 1oahB1 TYR 106 HB2 -2.60 0.04 -0.23 -0.04 3.06 0.23 1oahB1 TYR 106 HB3 -0.96 -0.03 -0.02 -0.04 2.98 1.93 1oahB1 TYR 106 HD2 -0.62 0.02 -0.03 -0.04 7.15 6.48 1oahB1 TYR 106 HE2 -0.35 0.08 -0.02 -0.04 6.85 6.51 1oahB1 PRO 107 HA -0.22 0.08 0.43 -0.51 4.44 4.22 1oahB1 PRO 107 HB2 -0.34 -0.02 0.07 -0.04 2.28 1.94 1oahB1 PRO 107 HB3 -0.09 0.20 0.21 -0.04 2.02 2.30 1oahB1 PRO 107 HG2 -0.32 0.05 0.12 -0.04 2.03 1.84 1oahB1 PRO 107 HG3 -0.15 0.09 0.13 -0.04 2.03 2.06 1oahB1 PRO 107 HD2 -1.74 0.07 0.20 -0.04 3.68 2.17 1oahB1 PRO 107 HD3 -0.46 0.21 0.25 -0.04 3.65 3.62 1oahB1 PHE 108 H -0.17 0.13 -0.35 -0.55 8.34 7.40 1oahB1 PHE 108 HA -0.17 0.13 0.35 -0.75 4.62 4.18 1oahB1 PHE 108 HB2 -0.64 0.02 -0.04 -0.04 3.15 2.44 1oahB1 PHE 108 HB3 -0.58 0.01 -0.05 -0.04 3.06 2.40 1oahB1 PHE 108 HD2 -1.02 -0.04 -0.02 -0.04 7.28 6.17 1oahB1 PHE 108 HE2 -0.47 -0.00 -0.01 -0.04 7.38 6.86 1oahB1 PHE 108 HZ -0.18 -0.01 -0.01 -0.04 7.32 7.09 1oahB1 MET 109 H -0.16 0.54 -0.53 -0.55 8.47 7.77 1oahB1 MET 109 HA 0.22 0.05 0.48 -0.75 4.52 4.51 1oahB1 MET 109 HB2 0.02 -0.05 -0.02 -0.04 2.15 2.06 1oahB1 MET 109 HB3 -0.01 0.16 -0.15 -0.04 2.03 1.99 1oahB1 MET 109 HG2 -0.69 0.27 -0.02 -0.04 2.63 2.15 1oahB1 MET 109 HG3 -0.64 -0.03 -0.40 -0.04 2.56 1.44 1oahB1 MET 109 HE3 -0.29 0.03 -0.12 -0.04 2.10 1.69 1oahB1 TYR 110 H -0.09 0.50 -0.22 -0.55 8.29 7.92 1oahB1 TYR 110 HA 0.02 0.25 0.56 -0.75 4.56 4.63 1oahB1 TYR 110 HB2 -0.07 0.12 0.04 -0.04 3.06 3.10 1oahB1 TYR 110 HB3 -0.04 -0.18 -0.05 -0.04 2.98 2.67 1oahB1 TYR 110 HD2 -0.04 0.04 -0.19 -0.04 7.15 6.91 1oahB1 TYR 110 HE2 -0.03 0.03 -0.16 -0.04 6.85 6.65 1oahB1 GLU 111 H 0.04 0.29 0.03 -0.55 8.60 8.41 1oahB1 GLU 111 HA 0.00 0.13 0.55 -0.75 4.29 4.23 1oahB1 GLU 111 HB2 -0.02 0.04 -0.31 -0.04 2.09 1.77 1oahB1 GLU 111 HB3 -0.05 -0.16 0.01 -0.04 1.99 1.74 1oahB1 GLU 111 HG2 -0.05 -0.02 -0.06 -0.04 2.34 2.16 1oahB1 GLU 111 HG3 -0.20 0.09 0.13 -0.04 2.34 2.32 1oahB1 TYR 112 H 0.08 0.22 0.01 -0.55 8.29 8.04 1oahB1 TYR 112 HA -0.11 0.06 0.59 -0.75 4.56 4.35 1oahB1 TYR 112 HB2 -0.03 0.14 -0.03 -0.04 3.06 3.10 1oahB1 TYR 112 HB3 0.29 -0.03 -0.06 -0.04 2.98 3.15 1oahB1 TYR 112 HD2 0.31 -0.03 -0.01 -0.04 7.15 7.37 1oahB1 TYR 112 HE2 0.40 -0.01 -0.06 -0.04 6.85 7.14 1oahB1 ASN 113 H -0.14 0.19 0.12 -0.55 8.53 8.15 1oahB1 ASN 113 HA -0.29 0.10 1.15 -0.75 4.76 4.97 1oahB1 ASN 113 HB2 -0.08 -0.00 -0.04 -0.04 2.88 2.72 1oahB1 ASN 113 HB3 -0.11 0.21 -0.16 -0.04 2.79 2.68 1oahB1 ASN 113 HD21 0.05 -0.06 -0.07 -0.04 7.03 6.90 1oahB1 ASN 113 HD22 0.00 0.04 -0.05 -0.04 7.74 7.69 1oahB1 GLU 114 H -0.53 0.51 0.15 -0.55 8.60 8.18 1oahB1 GLU 114 HA -0.22 0.00 0.48 -0.75 4.29 3.81 1oahB1 GLU 114 HB2 -0.76 -0.02 0.08 -0.04 2.09 1.35 1oahB1 GLU 114 HB3 -0.32 0.08 0.16 -0.04 1.99 1.86 1oahB1 GLU 114 HG2 0.04 -0.10 -0.13 -0.04 2.34 2.12 1oahB1 GLU 114 HG3 -0.05 0.19 -0.22 -0.04 2.34 2.21 1oahB1 THR 115 H -0.03 0.06 0.16 -0.55 8.28 7.92 1oahB1 THR 115 HA -0.02 0.13 0.58 -0.75 4.39 4.33 1oahB1 THR 115 HB 0.04 0.12 0.06 -0.04 4.32 4.50 1oahB1 THR 115 HG23 0.06 -0.01 0.04 -0.04 1.22 1.27 1oahB1 ARG 116 H 0.03 0.09 0.12 -0.55 8.46 8.14 1oahB1 ARG 116 HA 0.02 0.18 0.78 -0.75 4.34 4.57 1oahB1 ARG 116 HB2 0.08 -0.04 0.04 -0.04 1.90 1.93 1oahB1 ARG 116 HB3 0.13 -0.06 0.18 -0.04 1.80 2.01 1oahB1 ARG 116 HG2 -0.07 0.26 -0.10 -0.04 1.67 1.72 1oahB1 ARG 116 HG3 -0.08 -0.02 -0.07 -0.04 1.67 1.46 1oahB1 ARG 116 HD2 -0.56 -0.02 0.06 -0.04 3.22 2.65 1oahB1 ARG 116 HD3 -0.26 0.04 0.06 -0.04 3.22 3.02 1oahB1 GLY 117 H 0.17 0.24 0.20 -0.55 8.43 8.49 1oahB1 GLY 117 HA2 -0.10 0.14 0.54 -0.51 4.01 4.07 1oahB1 GLY 117 HA3 -0.00 0.18 0.50 -0.51 4.01 4.17 1oahB1 HIS 118 H -0.35 0.20 0.25 -0.55 8.41 7.96 1oahB1 HIS 118 HA 0.00 0.08 0.40 -0.75 4.63 4.36 1oahB1 HIS 118 HB2 -0.19 0.02 0.14 -0.04 3.26 3.19 1oahB1 HIS 118 HB3 0.06 0.04 0.08 -0.04 3.20 3.34 1oahB1 HIS 118 HD2 0.17 0.02 0.03 -0.04 6.97 7.15 1oahB1 HIS 118 HE1 0.22 -0.00 0.01 -0.04 7.75 7.94 1oahB1 THR 119 H -0.20 0.08 -0.32 -0.55 8.28 7.29 1oahB1 THR 119 HA -0.12 0.14 0.40 -0.75 4.39 4.06 1oahB1 THR 119 HB -0.44 -0.00 0.04 -0.04 4.32 3.88 1oahB1 THR 119 HG23 -0.33 0.00 0.01 -0.04 1.22 0.86 1oahB1 TYR 120 H 0.05 0.58 -0.34 -0.55 8.29 8.03 1oahB1 TYR 120 HA 0.04 0.16 0.93 -0.75 4.56 4.94 1oahB1 TYR 120 HB2 0.02 0.16 0.01 -0.04 3.06 3.20 1oahB1 TYR 120 HB3 0.03 -0.10 0.13 -0.04 2.98 3.00 1oahB1 TYR 120 HD2 0.02 -0.03 0.03 -0.04 7.15 7.14 1oahB1 TYR 120 HE2 0.03 0.02 -0.03 -0.04 6.85 6.83 1oahB1 ALA 121 H 0.10 0.50 -0.13 -0.55 8.40 8.32 1oahB1 ALA 121 HA 0.11 0.04 0.34 -0.75 4.34 4.08 1oahB1 ALA 121 HB3 0.05 0.01 0.23 -0.04 1.41 1.66 1oahB1 ILE 122 H 0.11 0.17 -0.08 -0.55 8.25 7.90 1oahB1 ILE 122 HA 0.16 0.10 0.48 -0.75 4.18 4.17 1oahB1 ILE 122 HB 0.17 0.11 0.15 -0.04 1.89 2.28 1oahB1 ILE 122 HG12 0.23 0.03 -0.02 -0.04 1.49 1.69 1oahB1 ILE 122 HG13 0.11 -0.03 0.16 -0.04 1.21 1.42 1oahB1 ILE 122 HG23 0.35 -0.01 -0.13 -0.04 0.93 1.09 1oahB1 ILE 122 HD13 0.21 0.02 -0.19 -0.04 0.88 0.88 1oahB1 ASP 123 H 0.17 0.12 -0.16 -0.55 8.40 7.99 1oahB1 ASP 123 HA 0.14 -0.02 0.37 -0.75 4.63 4.38 1oahB1 ASP 123 HB2 0.25 0.10 0.19 -0.04 2.71 3.21 1oahB1 ASP 123 HB3 0.15 0.00 0.01 -0.04 2.70 2.82 1oahB1 ASP 124 H 0.14 0.75 -0.07 -0.55 8.40 8.67 1oahB1 ASP 124 HA 0.03 0.01 0.44 -0.75 4.63 4.35 1oahB1 ASP 124 HB2 0.09 0.09 0.08 -0.04 2.71 2.94 1oahB1 ASP 124 HB3 0.04 -0.02 0.00 -0.04 2.70 2.68 1oahB1 PHE 125 H 0.19 0.69 -0.03 -0.55 8.34 8.63 1oahB1 PHE 125 HA -0.12 -0.03 0.43 -0.75 4.62 4.15 1oahB1 PHE 125 HB2 -0.11 0.11 0.16 -0.04 3.15 3.28 1oahB1 PHE 125 HB3 -0.14 0.08 0.16 -0.04 3.06 3.12 1oahB1 PHE 125 HD2 -0.47 -0.00 -0.07 -0.04 7.28 6.69 1oahB1 PHE 125 HE2 -1.20 -0.01 -0.11 -0.04 7.38 6.03 1oahB1 PHE 125 HZ -0.74 -0.11 -0.27 -0.04 7.32 6.16 1oahB1 LEU 126 H 0.09 0.59 -0.26 -0.55 8.37 8.25 1oahB1 LEU 126 HA -0.22 0.13 0.54 -0.75 4.35 4.05 1oahB1 LEU 126 HB2 0.08 0.02 0.06 -0.04 1.64 1.75 1oahB1 LEU 126 HB3 0.01 -0.07 0.05 -0.04 1.64 1.59 1oahB1 LEU 126 HG 0.23 0.11 -0.03 -0.04 1.64 1.91 1oahB1 LEU 126 HD13 0.23 -0.02 -0.14 -0.04 0.93 0.96 1oahB1 LEU 126 HD23 -0.05 0.02 -0.20 -0.04 0.89 0.62 1oahB1 ASN 127 H -0.03 0.34 -0.29 -0.55 8.53 8.00 1oahB1 ASN 127 HA -0.02 0.08 0.90 -0.75 4.76 4.97 1oahB1 ASN 127 HB2 -0.00 0.07 0.13 -0.04 2.88 3.03 1oahB1 ASN 127 HB3 -0.00 -0.08 0.06 -0.04 2.79 2.73 1oahB1 ASN 127 HD21 0.04 -0.11 -0.06 -0.04 7.03 6.85 1oahB1 ASN 127 HD22 0.02 -0.02 -0.12 -0.04 7.74 7.58 1oahB1 ILE 128 H -0.13 0.33 -0.13 -0.55 8.25 7.77 1oahB1 ILE 128 HA -0.07 -0.03 0.34 -0.75 4.18 3.66 1oahB1 ILE 128 HB -0.12 0.19 0.14 -0.04 1.89 2.06 1oahB1 ILE 128 HG12 -0.17 0.05 -0.01 -0.04 1.49 1.32 1oahB1 ILE 128 HG13 -0.13 -0.30 0.01 -0.04 1.21 0.75 1oahB1 ILE 128 HG23 -0.29 0.01 0.01 -0.04 0.93 0.62 1oahB1 ILE 128 HD13 -0.06 0.01 -0.11 -0.04 0.88 0.68 1oahB1 ASP 129 H -0.06 0.10 0.16 -0.55 8.40 8.06 1oahB1 ASP 129 HA -0.05 0.19 0.49 -0.75 4.63 4.51 1oahB1 ASP 129 HB2 -0.02 0.05 0.13 -0.04 2.71 2.83 1oahB1 ASP 129 HB3 -0.01 0.02 -0.06 -0.04 2.70 2.61 1oahB1 ARG 130 H -0.12 0.01 -0.30 -0.55 8.46 7.50 1oahB1 ARG 130 HA 0.03 0.06 0.40 -0.75 4.34 4.08 1oahB1 ARG 130 HB2 -0.23 0.00 -0.04 -0.04 1.90 1.60 1oahB1 ARG 130 HB3 -0.23 -0.04 -0.04 -0.04 1.80 1.45 1oahB1 ARG 130 HG2 -0.18 -0.01 0.02 -0.04 1.67 1.46 1oahB1 ARG 130 HG3 -0.26 -0.04 0.04 -0.04 1.67 1.38 1oahB1 ARG 130 HD2 -0.70 -0.15 -0.26 -0.04 3.22 2.07 1oahB1 ARG 130 HD3 -0.99 0.17 0.03 -0.04 3.22 2.39 1oahB1 ILE 131 H -0.20 0.19 -0.31 -0.55 8.25 7.38 1oahB1 ILE 131 HA -0.14 0.08 0.70 -0.75 4.18 4.07 1oahB1 ILE 131 HB -0.32 0.17 0.04 -0.04 1.89 1.73 1oahB1 ILE 131 HG12 -0.33 -0.07 -0.04 -0.04 1.49 1.00 1oahB1 ILE 131 HG13 -0.40 -0.08 -0.06 -0.04 1.21 0.62 1oahB1 ILE 131 HG23 -0.26 -0.01 -0.16 -0.04 0.93 0.46 1oahB1 ILE 131 HD13 -1.12 0.05 -0.04 -0.04 0.88 -0.27 1oahB1 ASN 132 H -0.05 0.55 0.27 -0.55 8.53 8.76 1oahB1 ASN 132 HA 0.03 0.02 0.42 -0.75 4.76 4.47 1oahB1 ASN 132 HB2 0.02 0.16 0.05 -0.04 2.88 3.07 1oahB1 ASN 132 HB3 0.04 0.05 0.10 -0.04 2.79 2.94 1oahB1 ASN 132 HD21 0.07 -0.00 -0.12 -0.04 7.03 6.94 1oahB1 ASN 132 HD22 0.05 0.01 -0.11 -0.04 7.74 7.65 1oahB1 ARG 133 H 0.15 0.11 0.22 -0.55 8.46 8.39 1oahB1 ARG 133 HA 0.12 0.25 0.87 -0.75 4.34 4.81 1oahB1 ARG 133 HB2 -0.30 -0.03 0.11 -0.04 1.90 1.65 1oahB1 ARG 133 HB3 -0.20 -0.06 0.28 -0.04 1.80 1.78 1oahB1 ARG 133 HG2 -0.03 -0.05 -0.06 -0.04 1.67 1.49 1oahB1 ARG 133 HG3 -0.09 0.21 -0.31 -0.04 1.67 1.44 1oahB1 ARG 133 HD2 -0.06 0.03 0.00 -0.04 3.22 3.16 1oahB1 ARG 133 HD3 -0.09 0.12 -0.12 -0.04 3.22 3.10 1oahB1 PHE 134 H 0.22 0.08 0.00 -0.55 8.34 8.09 1oahB1 PHE 134 HA 0.01 0.23 0.88 -0.75 4.62 4.98 1oahB1 PHE 134 HB2 -0.04 -0.00 -0.02 -0.04 3.15 3.04 1oahB1 PHE 134 HB3 -0.02 0.10 0.00 -0.04 3.06 3.10 1oahB1 PHE 134 HD2 -0.05 0.04 -0.20 -0.04 7.28 7.03 1oahB1 PHE 134 HE2 -0.07 0.01 -0.01 -0.04 7.38 7.28 1oahB1 PHE 134 HZ -0.05 -0.02 0.00 -0.04 7.32 7.21 1oahB1 ALA 135 H 0.12 0.14 -0.20 -0.55 8.40 7.91 1oahB1 ALA 135 HA 0.07 0.19 0.73 -0.75 4.34 4.58 1oahB1 ALA 135 HB3 0.07 0.02 0.01 -0.04 1.41 1.47 1oahB1 ALA 136 H 0.03 0.19 0.16 -0.55 8.40 8.24 1oahB1 ALA 136 HA -0.01 0.15 0.35 -0.75 4.34 4.07 1oahB1 ALA 136 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1oahB1 ASP 137 H 0.02 0.06 -0.08 -0.55 8.40 7.86 1oahB1 ASP 137 HA -0.00 0.14 0.40 -0.75 4.63 4.41 1oahB1 ASP 137 HB2 0.02 0.04 0.09 -0.04 2.71 2.82 1oahB1 ASP 137 HB3 0.01 0.02 0.08 -0.04 2.70 2.77 1oahB1 GLY 138 H 0.05 0.19 -0.99 -0.55 8.43 7.13 1oahB1 GLY 138 HA2 0.15 0.13 0.14 -0.51 4.01 3.92 1oahB1 GLY 138 HA3 0.13 0.08 0.33 -0.51 4.01 4.04 1oahB1 LYS 139 H 0.09 -0.07 -0.33 -0.55 8.42 7.55 1oahB1 LYS 139 HA 0.09 0.06 0.46 -0.75 4.32 4.17 1oahB1 LYS 139 HB2 0.05 -0.00 0.01 -0.04 1.87 1.88 1oahB1 LYS 139 HB3 0.03 -0.14 0.04 -0.04 1.79 1.68 1oahB1 LYS 139 HG2 0.03 0.01 -0.04 -0.04 1.46 1.43 1oahB1 LYS 139 HG3 0.04 0.03 -0.15 -0.04 1.46 1.34 1oahB1 LYS 139 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.65 1oahB1 LYS 139 HD3 0.02 -0.00 0.00 -0.04 1.68 1.65 1oahB1 LYS 139 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1oahB1 LYS 139 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1oahB1 GLY 140 H 0.01 -0.04 0.21 -0.55 8.43 8.06 1oahB1 GLY 140 HA2 -0.03 0.50 0.71 -0.51 4.01 4.69 1oahB1 GLY 140 HA3 -0.07 -0.01 0.38 -0.51 4.01 3.80 1oahB1 ASN 141 H 0.01 -0.04 -0.07 -0.55 8.53 7.89 1oahB1 ASN 141 HA 0.02 -0.00 0.28 -0.75 4.76 4.30 1oahB1 ASN 141 HB2 0.02 0.22 0.16 -0.04 2.88 3.24 1oahB1 ASN 141 HB3 0.03 0.03 0.21 -0.04 2.79 3.03 1oahB1 ASN 141 HD21 0.04 -0.04 -0.08 -0.04 7.03 6.91 1oahB1 ASN 141 HD22 0.03 0.00 0.00 -0.04 7.74 7.73 1oahB1 LEU 142 H -0.01 -0.07 -0.21 -0.55 8.37 7.54 1oahB1 LEU 142 HA 0.06 0.26 0.76 -0.75 4.35 4.67 1oahB1 LEU 142 HB2 -0.03 -0.12 -0.02 -0.04 1.64 1.43 1oahB1 LEU 142 HB3 0.07 0.07 0.06 -0.04 1.64 1.80 1oahB1 LEU 142 HG -0.02 0.08 -0.29 -0.04 1.64 1.37 1oahB1 LEU 142 HD13 -0.08 -0.01 -0.11 -0.04 0.93 0.69 1oahB1 LEU 142 HD23 0.05 0.03 0.13 -0.04 0.89 1.06 1oahB1 PRO 143 HA -0.06 0.26 0.58 -0.51 4.44 4.72 1oahB1 PRO 143 HB2 -0.40 -0.14 0.05 -0.04 2.28 1.76 1oahB1 PRO 143 HB3 -0.17 0.17 0.13 -0.04 2.02 2.12 1oahB1 PRO 143 HG2 -0.18 0.05 0.08 -0.04 2.03 1.94 1oahB1 PRO 143 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 1oahB1 PRO 143 HD2 0.22 0.10 0.20 -0.04 3.68 4.15 1oahB1 PRO 143 HD3 0.14 0.21 0.23 -0.04 3.65 4.19 1oahB1 ALA 144 H -0.15 0.76 0.20 -0.55 8.40 8.65 1oahB1 ALA 144 HA 0.18 -0.03 0.30 -0.75 4.34 4.04 1oahB1 ALA 144 HB3 -0.71 0.06 -0.12 -0.04 1.41 0.59 1oahB1 THR 145 H -0.10 0.32 -0.35 -0.55 8.28 7.60 1oahB1 THR 145 HA 0.51 0.00 0.40 -0.75 4.39 4.55 1oahB1 THR 145 HB -0.75 -0.00 -0.02 -0.04 4.32 3.50 1oahB1 THR 145 HG23 0.03 -0.01 0.06 -0.04 1.22 1.26 1oahB1 CYS 146 H 0.09 0.62 -0.47 -0.55 8.50 8.19 1oahB1 CYS 146 HA 0.25 0.04 0.35 -0.75 4.58 4.46 1oahB1 CYS 146 HB2 0.13 0.08 0.01 -0.04 2.97 3.16 1oahB1 CYS 146 HB3 0.36 -0.02 0.01 -0.04 2.97 3.28 1oahB1 TRP 147 H 0.37 0.68 -0.44 -0.55 7.97 8.04 1oahB1 TRP 147 HA -0.29 0.09 0.53 -0.75 4.62 4.20 1oahB1 TRP 147 HB2 0.34 0.19 0.03 -0.04 3.23 3.75 1oahB1 TRP 147 HB3 0.36 -0.12 -0.01 -0.04 3.23 3.42 1oahB1 TRP 147 HD1 -0.01 0.04 0.08 -0.04 7.22 7.29 1oahB1 TRP 147 HE1 0.12 0.49 0.08 -0.04 10.20 10.85 1oahB1 TRP 147 HE3 -0.01 -0.09 -0.08 -0.04 7.59 7.36 1oahB1 TRP 147 HZ2 0.16 -0.07 -0.33 -0.04 7.44 7.16 1oahB1 TRP 147 HZ3 0.09 -0.07 -0.11 -0.04 7.13 7.00 1oahB1 TRP 147 HH2 0.22 -0.01 -0.10 -0.04 7.19 7.26 1oahB1 ASN 148 H 0.31 0.65 -0.28 -0.55 8.53 8.66 1oahB1 ASN 148 HA 0.35 -0.04 0.22 -0.75 4.76 4.54 1oahB1 ASN 148 HB2 0.41 0.05 0.22 -0.04 2.88 3.51 1oahB1 ASN 148 HB3 0.15 0.05 0.09 -0.04 2.79 3.04 1oahB1 ASN 148 HD21 0.01 -0.11 -0.01 -0.04 7.03 6.88 1oahB1 ASN 148 HD22 0.07 0.08 -0.14 -0.04 7.74 7.71 1oahB1 CYS 149 H 0.06 0.22 -0.34 -0.55 8.50 7.89 1oahB1 CYS 149 HA 0.15 0.16 0.86 -0.75 4.58 5.00 1oahB1 CYS 149 HB2 -0.03 0.04 0.08 -0.04 2.97 3.02 1oahB1 CYS 149 HB3 -0.04 -0.05 0.19 -0.04 2.97 3.04 1oahB1 LYS 150 H 0.04 0.49 -0.18 -0.55 8.42 8.22 1oahB1 LYS 150 HA -0.07 0.16 0.99 -0.75 4.32 4.65 1oahB1 LYS 150 HB2 -0.11 0.09 0.04 -0.04 1.87 1.84 1oahB1 LYS 150 HB3 -0.19 -0.11 0.04 -0.04 1.79 1.49 1oahB1 LYS 150 HG2 -0.24 -0.10 -0.35 -0.04 1.46 0.73 1oahB1 LYS 150 HG3 -1.08 0.08 -0.03 -0.04 1.46 0.39 1oahB1 LYS 150 HD2 -0.13 -0.04 -0.04 -0.04 1.69 1.43 1oahB1 LYS 150 HD3 -0.09 0.11 -0.04 -0.04 1.68 1.62 1oahB1 LYS 150 HE2 0.10 0.02 -0.02 -0.04 2.99 3.06 1oahB1 LYS 150 HE3 0.05 -0.04 -0.01 -0.04 2.99 2.95 1oahB1 THR 151 H -0.06 0.27 0.08 -0.55 8.28 8.02 1oahB1 THR 151 HA -0.13 0.15 0.52 -0.75 4.39 4.18 1oahB1 THR 151 HB 0.04 0.15 -0.17 -0.04 4.32 4.31 1oahB1 THR 151 HG23 -0.08 -0.03 -0.11 -0.04 1.22 0.97 1oahB1 PRO 152 HA -0.43 0.13 0.50 -0.51 4.44 4.14 1oahB1 PRO 152 HB2 -0.20 0.05 -0.03 -0.04 2.28 2.05 1oahB1 PRO 152 HB3 -0.23 0.01 -0.02 -0.04 2.02 1.74 1oahB1 PRO 152 HG2 -0.15 0.22 0.15 -0.04 2.03 2.22 1oahB1 PRO 152 HG3 -0.19 -0.16 0.02 -0.04 2.03 1.67 1oahB1 PRO 152 HD2 -0.18 0.45 0.22 -0.04 3.68 4.12 1oahB1 PRO 152 HD3 -0.18 0.10 -0.16 -0.04 3.65 3.37 1oahB1 LYS 153 H -0.43 0.24 -0.20 -0.55 8.42 7.48 1oahB1 LYS 153 HA -0.59 0.02 0.36 -0.75 4.32 3.36 1oahB1 LYS 153 HB2 -0.95 0.05 0.04 -0.04 1.87 0.97 1oahB1 LYS 153 HB3 -2.47 0.04 -0.06 -0.04 1.79 -0.74 1oahB1 LYS 153 HG2 -0.46 -0.08 0.08 -0.04 1.46 0.97 1oahB1 LYS 153 HG3 -0.45 0.01 0.08 -0.04 1.46 1.06 1oahB1 LYS 153 HD2 -0.68 0.15 0.06 -0.04 1.69 1.18 1oahB1 LYS 153 HD3 -0.84 -0.11 0.07 -0.04 1.68 0.76 1oahB1 LYS 153 HE2 -0.17 -0.13 0.03 -0.04 2.99 2.67 1oahB1 LYS 153 HE3 -0.04 0.16 0.07 -0.04 2.99 3.14 1oahB1 MET 154 H -0.42 0.32 -0.76 -0.55 8.47 7.06 1oahB1 MET 154 HA -0.31 0.01 0.29 -0.75 4.52 3.75 1oahB1 MET 154 HB2 0.01 0.09 0.10 -0.04 2.15 2.30 1oahB1 MET 154 HB3 0.05 -0.04 -0.03 -0.04 2.03 1.97 1oahB1 MET 154 HG2 0.04 0.10 0.01 -0.04 2.63 2.74 1oahB1 MET 154 HG3 0.26 0.19 0.10 -0.04 2.56 3.07 1oahB1 MET 154 HE3 -0.00 -0.02 -0.02 -0.04 2.10 2.02 1oahB1 MET 155 H -0.20 0.56 -0.16 -0.55 8.47 8.11 1oahB1 MET 155 HA -0.09 0.05 0.39 -0.75 4.52 4.12 1oahB1 MET 155 HB2 -0.13 0.11 0.15 -0.04 2.15 2.24 1oahB1 MET 155 HB3 -0.09 -0.04 0.01 -0.04 2.03 1.88 1oahB1 MET 155 HG2 -0.01 -0.01 0.08 -0.04 2.63 2.65 1oahB1 MET 155 HG3 0.05 -0.01 0.10 -0.04 2.56 2.66 1oahB1 MET 155 HE3 -0.11 0.02 0.02 -0.04 2.10 1.99 1oahB1 GLU 156 H -0.30 0.21 -0.11 -0.55 8.60 7.85 1oahB1 GLU 156 HA -0.12 0.03 0.48 -0.75 4.29 3.93 1oahB1 GLU 156 HB2 -0.13 -0.03 0.10 -0.04 2.09 1.99 1oahB1 GLU 156 HB3 -0.28 0.02 0.17 -0.04 1.99 1.85 1oahB1 GLU 156 HG2 -0.33 0.08 -0.04 -0.04 2.34 2.01 1oahB1 GLU 156 HG3 -0.02 -0.04 -0.10 -0.04 2.34 2.14 1oahB1 TRP 157 H -0.37 0.59 -0.09 -0.55 7.97 7.55 1oahB1 TRP 157 HA -0.11 0.02 0.38 -0.75 4.62 4.16 1oahB1 TRP 157 HB2 -0.87 0.07 0.08 -0.04 3.23 2.46 1oahB1 TRP 157 HB3 -1.07 -0.03 -0.03 -0.04 3.23 2.06 1oahB1 TRP 157 HD1 0.02 -0.05 -0.09 -0.04 7.22 7.06 1oahB1 TRP 157 HE1 0.05 0.05 0.01 -0.04 10.20 10.27 1oahB1 TRP 157 HE3 -0.64 -0.01 -0.16 -0.04 7.59 6.74 1oahB1 TRP 157 HZ2 -0.25 0.18 -0.08 -0.04 7.44 7.26 1oahB1 TRP 157 HZ3 -0.61 -0.00 -0.11 -0.04 7.13 6.37 1oahB1 TRP 157 HH2 -1.27 0.05 -0.09 -0.04 7.19 5.84 1oahB1 VAL 158 H -0.27 0.77 -0.07 -0.55 8.24 8.11 1oahB1 VAL 158 HA -0.33 0.01 0.52 -0.75 4.13 3.58 1oahB1 VAL 158 HB -0.16 0.15 0.14 -0.04 2.12 2.21 1oahB1 VAL 158 HG13 -0.06 -0.03 -0.10 -0.04 0.97 0.75 1oahB1 VAL 158 HG23 -0.50 -0.00 0.02 -0.04 0.95 0.42 1oahB1 SER 159 H -0.10 0.49 -0.19 -0.55 8.46 8.10 1oahB1 SER 159 HA -0.06 0.00 0.49 -0.75 4.49 4.17 1oahB1 SER 159 HB2 -0.08 0.08 0.23 -0.04 3.95 4.14 1oahB1 SER 159 HB3 -0.06 -0.06 0.01 -0.04 3.93 3.78 1oahB1 GLN 160 H -0.06 0.51 -0.12 -0.55 8.47 8.25 1oahB1 GLN 160 HA -0.15 0.05 0.45 -0.75 4.36 3.95 1oahB1 GLN 160 HB2 -0.12 -0.02 0.10 -0.04 2.15 2.07 1oahB1 GLN 160 HB3 -0.26 0.04 0.14 -0.04 2.02 1.89 1oahB1 GLN 160 HG2 -0.83 0.01 -0.16 -0.04 2.40 1.38 1oahB1 GLN 160 HG3 -0.27 -0.04 0.05 -0.04 2.39 2.08 1oahB1 GLN 160 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.85 1oahB1 GLN 160 HE22 -0.33 -0.01 -0.03 -0.04 7.69 7.28 1oahB1 TYR 161 H 0.03 0.58 0.02 -0.55 8.29 8.37 1oahB1 TYR 161 HA 0.01 0.19 0.85 -0.75 4.56 4.86 1oahB1 TYR 161 HB2 0.05 0.10 0.08 -0.04 3.06 3.25 1oahB1 TYR 161 HB3 0.05 -0.12 -0.06 -0.04 2.98 2.81 1oahB1 TYR 161 HD2 0.07 0.06 0.02 -0.04 7.15 7.26 1oahB1 TYR 161 HE2 0.12 -0.02 -0.03 -0.04 6.85 6.89 1oahB1 GLY 162 H -0.01 0.47 -0.07 -0.55 8.43 8.27 1oahB1 GLY 162 HA2 -0.01 0.18 0.39 -0.51 4.01 4.06 1oahB1 GLY 162 HA3 0.03 0.01 0.46 -0.51 4.01 4.00 1oahB1 ASP 163 H 0.09 0.17 0.20 -0.55 8.40 8.31 1oahB1 ASP 163 HA 0.35 0.05 0.39 -0.75 4.63 4.66 1oahB1 ASP 163 HB2 0.11 0.01 0.14 -0.04 2.71 2.93 1oahB1 ASP 163 HB3 0.17 0.01 0.00 -0.04 2.70 2.84 1oahB1 LYS 164 H 0.07 0.36 -0.65 -0.55 8.42 7.65 1oahB1 LYS 164 HA 0.08 0.11 0.66 -0.75 4.32 4.41 1oahB1 LYS 164 HB2 0.10 0.27 0.08 -0.04 1.87 2.27 1oahB1 LYS 164 HB3 0.05 -0.04 0.02 -0.04 1.79 1.79 1oahB1 LYS 164 HG2 0.06 -0.02 -0.02 -0.04 1.46 1.44 1oahB1 LYS 164 HG3 0.07 -0.04 -0.05 -0.04 1.46 1.40 1oahB1 LYS 164 HD2 0.06 0.04 0.01 -0.04 1.69 1.76 1oahB1 LYS 164 HD3 0.05 -0.01 0.00 -0.04 1.68 1.68 1oahB1 LYS 164 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.97 1oahB1 LYS 164 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1oahB1 PHE 165 H -0.06 0.62 -0.25 -0.55 8.34 8.10 1oahB1 PHE 165 HA -0.27 0.04 0.39 -0.75 4.62 4.02 1oahB1 PHE 165 HB2 -0.23 0.03 -0.02 -0.04 3.15 2.88 1oahB1 PHE 165 HB3 -0.84 0.08 -0.00 -0.04 3.06 2.25 1oahB1 PHE 165 HD2 -0.97 0.00 -0.17 -0.04 7.28 6.10 1oahB1 PHE 165 HE2 -1.32 0.00 -0.18 -0.04 7.38 5.84 1oahB1 PHE 165 HZ -0.22 0.03 -0.13 -0.04 7.32 6.96 1oahB1 TRP 166 H -0.41 0.19 -0.32 -0.55 7.97 6.88 1oahB1 TRP 166 HA -0.25 -0.05 0.10 -0.75 4.62 3.66 1oahB1 TRP 166 HB2 -0.05 0.28 -0.03 -0.04 3.23 3.39 1oahB1 TRP 166 HB3 -0.11 0.06 -0.33 -0.04 3.23 2.81 1oahB1 TRP 166 HD1 0.04 0.24 0.03 -0.04 7.22 7.49 1oahB1 TRP 166 HE1 0.04 -0.05 -0.02 -0.04 10.20 10.13 1oahB1 TRP 166 HE3 0.11 -0.05 -0.02 -0.04 7.59 7.59 1oahB1 TRP 166 HZ2 -0.00 -0.02 -0.00 -0.04 7.44 7.37 1oahB1 TRP 166 HZ3 0.16 -0.01 0.04 -0.04 7.13 7.28 1oahB1 TRP 166 HH2 -0.01 -0.06 0.05 -0.04 7.19 7.13 1oahB1 SER 167 H 0.07 0.18 -0.21 -0.55 8.46 7.95 1oahB1 SER 167 HA -0.04 0.05 0.53 -0.75 4.49 4.28 1oahB1 SER 167 HB2 -0.00 -0.06 0.08 -0.04 3.95 3.93 1oahB1 SER 167 HB3 0.03 0.03 -0.09 -0.04 3.93 3.86 1oahB1 MET 168 H -0.21 0.37 -0.37 -0.55 8.47 7.72 1oahB1 MET 168 HA -0.11 0.01 0.55 -0.75 4.52 4.22 1oahB1 MET 168 HB2 -0.27 0.11 0.04 -0.04 2.15 2.00 1oahB1 MET 168 HB3 -0.19 -0.08 0.10 -0.04 2.03 1.82 1oahB1 MET 168 HG2 -0.17 -0.08 0.05 -0.04 2.63 2.39 1oahB1 MET 168 HG3 -0.19 0.30 0.13 -0.04 2.56 2.76 1oahB1 MET 168 HE3 -0.51 -0.01 -0.01 -0.04 2.10 1.53 1oahB1 ASP 169 H -0.08 0.08 0.15 -0.55 8.40 8.00 1oahB1 ASP 169 HA -0.02 0.23 0.57 -0.75 4.63 4.66 1oahB1 ASP 169 HB2 -0.02 0.09 0.13 -0.04 2.71 2.87 1oahB1 ASP 169 HB3 -0.03 0.01 0.11 -0.04 2.70 2.76 1oahB1 VAL 170 H 0.01 0.74 0.25 -0.55 8.24 8.70 1oahB1 VAL 170 HA 0.27 0.06 0.20 -0.75 4.13 3.90 1oahB1 VAL 170 HB 0.02 0.18 -0.25 -0.04 2.12 2.03 1oahB1 VAL 170 HG13 -0.09 -0.02 0.01 -0.04 0.97 0.83 1oahB1 VAL 170 HG23 -0.10 0.00 -0.16 -0.04 0.95 0.66 1oahB1 ASN 171 H 0.00 -0.07 -0.22 -0.55 8.53 7.70 1oahB1 ASN 171 HA -0.07 0.14 0.41 -0.75 4.76 4.49 1oahB1 ASN 171 HB2 -0.00 -0.14 0.12 -0.04 2.88 2.82 1oahB1 ASN 171 HB3 -0.13 0.08 0.13 -0.04 2.79 2.83 1oahB1 ASN 171 HD21 -0.31 0.22 -0.10 -0.04 7.03 6.81 1oahB1 ASN 171 HD22 -0.02 0.25 -0.22 -0.04 7.74 7.71 1oahB1 GLU 172 H -0.01 0.54 -0.48 -0.55 8.60 8.10 1oahB1 GLU 172 HA -0.15 0.09 0.56 -0.75 4.29 4.04 1oahB1 GLU 172 HB2 -0.36 0.21 0.05 -0.04 2.09 1.94 1oahB1 GLU 172 HB3 -0.63 -0.01 0.11 -0.04 1.99 1.42 1oahB1 GLU 172 HG2 -0.14 0.03 0.03 -0.04 2.34 2.22 1oahB1 GLU 172 HG3 -0.10 -0.11 0.03 -0.04 2.34 2.12 1oahB1 PHE 173 H 0.08 0.30 -0.43 -0.55 8.34 7.74 1oahB1 PHE 173 HA -0.31 0.16 0.78 -0.75 4.62 4.50 1oahB1 PHE 173 HB2 -1.00 0.11 -0.01 -0.04 3.15 2.21 1oahB1 PHE 173 HB3 -1.42 -0.03 0.09 -0.04 3.06 1.66 1oahB1 PHE 173 HD2 -0.84 0.04 -0.09 -0.04 7.28 6.35 1oahB1 PHE 173 HE2 -0.63 -0.00 -0.07 -0.04 7.38 6.64 1oahB1 PHE 173 HZ -0.85 -0.01 -0.05 -0.04 7.32 6.37 1oahB1 ARG 174 H 0.01 0.25 -0.19 -0.55 8.46 7.97 1oahB1 ARG 174 HA 0.36 0.15 0.47 -0.75 4.34 4.57 1oahB1 ARG 174 HB2 -0.03 -0.01 -0.02 -0.04 1.90 1.80 1oahB1 ARG 174 HB3 -0.49 0.14 0.13 -0.04 1.80 1.54 1oahB1 ARG 174 HG2 -0.72 -0.04 -0.25 -0.04 1.67 0.63 1oahB1 ARG 174 HG3 -0.21 -0.01 -0.04 -0.04 1.67 1.37 1oahB1 ARG 174 HD2 -0.97 -0.07 -0.06 -0.04 3.22 2.08 1oahB1 ARG 174 HD3 -3.51 -0.02 -0.07 -0.04 3.22 -0.42 1oahB1 ALA 175 H 0.14 0.05 -0.02 -0.55 8.40 8.03 1oahB1 ALA 175 HA 0.31 0.26 0.52 -0.75 4.34 4.68 1oahB1 ALA 175 HB3 0.23 0.00 0.10 -0.04 1.41 1.71 1oahB1 LYS 176 H 0.17 0.22 0.24 -0.55 8.42 8.48 1oahB1 LYS 176 HA 0.12 0.23 0.47 -0.75 4.32 4.39 1oahB1 LYS 176 HB2 0.09 -0.01 0.14 -0.04 1.87 2.06 1oahB1 LYS 176 HB3 0.08 -0.01 0.04 -0.04 1.79 1.86 1oahB1 LYS 176 HG2 0.10 -0.03 0.14 -0.04 1.46 1.63 1oahB1 LYS 176 HG3 0.13 0.03 0.13 -0.04 1.46 1.71 1oahB1 LYS 176 HD2 0.08 0.03 0.04 -0.04 1.69 1.79 1oahB1 LYS 176 HD3 0.07 -0.02 0.04 -0.04 1.68 1.73 1oahB1 LYS 176 HE2 0.07 -0.04 0.05 -0.04 2.99 3.03 1oahB1 LYS 176 HE3 0.10 -0.02 0.04 -0.04 2.99 3.06 1oahB1 ASP 177 H 0.09 0.05 -0.38 -0.55 8.40 7.62 1oahB1 ASP 177 HA 0.07 0.13 0.61 -0.75 4.63 4.69 1oahB1 ASP 177 HB2 0.05 0.03 0.10 -0.04 2.71 2.84 1oahB1 ASP 177 HB3 0.05 -0.03 0.03 -0.04 2.70 2.70 1oahB1 LYS 178 H 0.11 0.61 -0.37 -0.55 8.42 8.22 1oahB1 LYS 178 HA 0.16 0.13 0.82 -0.75 4.32 4.68 1oahB1 LYS 178 HB2 0.09 0.22 -0.27 -0.04 1.87 1.86 1oahB1 LYS 178 HB3 0.15 -0.00 -0.06 -0.04 1.79 1.84 1oahB1 LYS 178 HG2 0.04 -0.16 -0.18 -0.04 1.46 1.13 1oahB1 LYS 178 HG3 -0.08 0.00 -0.12 -0.04 1.46 1.22 1oahB1 LYS 178 HD2 -0.03 0.02 0.03 -0.04 1.69 1.67 1oahB1 LYS 178 HD3 0.07 0.06 -0.15 -0.04 1.68 1.61 1oahB1 LYS 178 HE2 -0.01 -0.09 -0.09 -0.04 2.99 2.75 1oahB1 LYS 178 HE3 -0.14 0.11 0.00 -0.04 2.99 2.93 1oahB1 ILE 179 H 0.12 0.35 -0.06 -0.55 8.25 8.11 1oahB1 ILE 179 HA 0.06 0.03 0.64 -0.75 4.18 4.16 1oahB1 ILE 179 HB 0.13 0.13 -0.33 -0.04 1.89 1.78 1oahB1 ILE 179 HG12 0.16 0.01 -0.24 -0.04 1.49 1.38 1oahB1 ILE 179 HG13 0.05 -0.12 -0.21 -0.04 1.21 0.90 1oahB1 ILE 179 HG23 0.17 -0.01 -0.17 -0.04 0.93 0.89 1oahB1 ILE 179 HD13 -0.20 0.03 -0.02 -0.04 0.88 0.65 1oahB1 ASN 180 H 0.04 0.16 0.07 -0.55 8.53 8.25 1oahB1 ASN 180 HA 0.10 0.20 0.85 -0.75 4.76 5.15 1oahB1 ASN 180 HB2 0.06 0.15 0.08 -0.04 2.88 3.13 1oahB1 ASN 180 HB3 0.05 -0.10 0.21 -0.04 2.79 2.92 1oahB1 ASN 180 HD21 0.07 0.03 0.04 -0.04 7.03 7.13 1oahB1 ASN 180 HD22 0.06 0.11 0.04 -0.04 7.74 7.90 1oahB1 ALA 181 H 0.14 0.27 0.09 -0.55 8.40 8.36 1oahB1 ALA 181 HA 0.17 0.13 0.19 -0.75 4.34 4.08 1oahB1 ALA 181 HB3 0.17 0.03 0.02 -0.04 1.41 1.59 1oahB1 HIS 182 H 0.20 -0.02 -0.24 -0.55 8.41 7.81 1oahB1 HIS 182 HA 0.04 0.25 0.55 -0.75 4.63 4.71 1oahB1 HIS 182 HB2 0.05 -0.01 0.10 -0.04 3.26 3.37 1oahB1 HIS 182 HB3 0.05 -0.08 0.09 -0.04 3.20 3.22 1oahB1 HIS 182 HD2 0.05 -0.06 -0.07 -0.04 6.97 6.85 1oahB1 HIS 182 HE1 -0.01 0.03 0.02 -0.04 7.75 7.74 1oahB1 ASP 183 H 0.14 -0.01 -0.03 -0.55 8.40 7.95 1oahB1 ASP 183 HA 0.04 0.14 0.62 -0.75 4.63 4.68 1oahB1 ASP 183 HB2 0.13 0.01 0.11 -0.04 2.71 2.91 1oahB1 ASP 183 HB3 0.07 0.07 0.07 -0.04 2.70 2.86 1oahB1 GLU 184 H 0.05 0.48 0.03 -0.55 8.60 8.61 1oahB1 GLU 184 HA -0.03 0.41 1.10 -0.75 4.29 5.00 1oahB1 GLU 184 HB2 -0.02 0.02 0.15 -0.04 2.09 2.20 1oahB1 GLU 184 HB3 -0.12 -0.06 0.24 -0.04 1.99 2.01 1oahB1 GLU 184 HG2 -0.05 0.07 -0.25 -0.04 2.34 2.07 1oahB1 GLU 184 HG3 0.00 -0.16 -0.09 -0.04 2.34 2.04 1oahB1 THR 185 H 0.01 0.06 -0.42 -0.55 8.28 7.38 1oahB1 THR 185 HA 0.03 0.18 0.74 -0.75 4.39 4.59 1oahB1 THR 185 HB 0.05 0.19 0.20 -0.04 4.32 4.72 1oahB1 THR 185 HG23 -0.02 0.09 -0.06 -0.04 1.22 1.18 1oahB1 ILE 186 H -0.01 0.18 0.15 -0.55 8.25 8.03 1oahB1 ILE 186 HA -0.13 -0.08 0.25 -0.75 4.18 3.46 1oahB1 ILE 186 HB 0.02 0.00 0.15 -0.04 1.89 2.03 1oahB1 ILE 186 HG12 -0.14 -0.03 -0.19 -0.04 1.49 1.09 1oahB1 ILE 186 HG13 -0.05 0.10 0.08 -0.04 1.21 1.31 1oahB1 ILE 186 HG23 -0.26 -0.01 -0.15 -0.04 0.93 0.47 1oahB1 ILE 186 HD13 -0.08 0.04 0.11 -0.04 0.88 0.91 1oahB1 GLY 187 H -0.17 0.04 0.15 -0.55 8.43 7.91 1oahB1 GLY 187 HA2 -0.22 0.20 0.76 -0.51 4.01 4.24 1oahB1 GLY 187 HA3 -0.17 0.04 0.31 -0.51 4.01 3.69 1oahB1 CYS 188 H -0.47 0.17 0.12 -0.55 8.50 7.76 1oahB1 CYS 188 HA -0.32 0.10 0.36 -0.75 4.58 3.96 1oahB1 CYS 188 HB2 -1.96 0.05 -0.03 -0.04 2.97 0.99 1oahB1 CYS 188 HB3 -0.88 0.06 0.03 -0.04 2.97 2.13 1oahB1 ALA 189 H -0.26 0.09 -0.20 -0.55 8.40 7.48 1oahB1 ALA 189 HA -0.03 0.29 0.44 -0.75 4.34 4.28 1oahB1 ALA 189 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 1oahB1 ASN 190 H -0.22 0.25 -0.47 -0.55 8.53 7.54 1oahB1 ASN 190 HA -0.33 0.07 0.58 -0.75 4.76 4.32 1oahB1 ASN 190 HB2 -0.23 0.19 0.07 -0.04 2.88 2.87 1oahB1 ASN 190 HB3 -0.28 0.01 0.03 -0.04 2.79 2.51 1oahB1 ASN 190 HD21 -0.84 -0.00 -0.44 -0.04 7.03 5.71 1oahB1 ASN 190 HD22 -1.93 0.02 -0.02 -0.04 7.74 5.77 1oahB1 CYS 191 H -0.14 0.29 -0.16 -0.55 8.50 7.93 1oahB1 CYS 191 HA -0.09 0.30 1.05 -0.75 4.58 5.08 1oahB1 CYS 191 HB2 -0.30 0.02 -0.01 -0.04 2.97 2.64 1oahB1 CYS 191 HB3 -0.23 -0.09 0.09 -0.04 2.97 2.70 1oahB1 HIS 192 H -0.05 0.32 0.13 -0.55 8.41 8.27 1oahB1 HIS 192 HA 0.02 0.29 0.97 -0.75 4.63 5.15 1oahB1 HIS 192 HB2 -0.16 0.02 -0.09 -0.04 3.26 3.00 1oahB1 HIS 192 HB3 -0.05 0.00 -0.28 -0.04 3.20 2.83 1oahB1 HIS 192 HD2 -0.21 -0.07 -0.02 -0.04 6.97 6.63 1oahB1 HIS 192 HE1 0.03 -0.05 -0.05 -0.04 7.75 7.64 1oahB1 ASP 193 H 0.14 0.73 0.01 -0.55 8.40 8.73 1oahB1 ASP 193 HA 0.07 0.20 0.63 -0.75 4.63 4.77 1oahB1 ASP 193 HB2 0.09 0.10 -0.00 -0.04 2.71 2.86 1oahB1 ASP 193 HB3 0.11 -0.17 0.14 -0.04 2.70 2.73 1oahB1 PRO 194 HA 0.30 0.04 0.18 -0.51 4.44 4.44 1oahB1 PRO 194 HB2 0.04 0.08 -0.37 -0.04 2.28 2.00 1oahB1 PRO 194 HB3 0.07 -0.09 -0.15 -0.04 2.02 1.82 1oahB1 PRO 194 HG2 0.09 0.09 -0.04 -0.04 2.03 2.13 1oahB1 PRO 194 HG3 0.28 0.00 -0.02 -0.04 2.03 2.25 1oahB1 PRO 194 HD2 0.06 0.01 0.24 -0.04 3.68 3.96 1oahB1 PRO 194 HD3 0.09 0.45 0.40 -0.04 3.65 4.55 1oahB1 ALA 195 H 0.06 0.02 -0.31 -0.55 8.40 7.62 1oahB1 ALA 195 HA 0.04 0.18 0.25 -0.75 4.34 4.05 1oahB1 ALA 195 HB3 0.03 -0.02 0.03 -0.04 1.41 1.41 1oahB1 THR 196 H 0.08 -0.02 -0.13 -0.55 8.28 7.66 1oahB1 THR 196 HA 0.07 0.32 0.89 -0.75 4.39 4.91 1oahB1 THR 196 HB 0.07 0.02 0.10 -0.04 4.32 4.47 1oahB1 THR 196 HG23 0.06 0.00 -0.07 -0.04 1.22 1.16 1oahB1 MET 197 H 0.09 0.59 -0.05 -0.55 8.47 8.55 1oahB1 MET 197 HA 0.01 0.05 0.19 -0.75 4.52 4.02 1oahB1 MET 197 HB2 -0.01 0.28 0.08 -0.04 2.15 2.46 1oahB1 MET 197 HB3 -0.24 -0.10 0.13 -0.04 2.03 1.77 1oahB1 MET 197 HG2 0.06 0.12 -0.33 -0.04 2.63 2.43 1oahB1 MET 197 HG3 -0.64 -0.07 -0.08 -0.04 2.56 1.72 1oahB1 MET 197 HE3 -1.08 -0.04 -0.05 -0.04 2.10 0.89 1oahB1 GLU 198 H 0.11 -0.08 -0.50 -0.55 8.60 7.58 1oahB1 GLU 198 HA 0.14 0.06 0.44 -0.75 4.29 4.17 1oahB1 GLU 198 HB2 0.13 -0.09 0.01 -0.04 2.09 2.10 1oahB1 GLU 198 HB3 0.15 0.09 0.02 -0.04 1.99 2.21 1oahB1 GLU 198 HG2 0.08 0.00 0.03 -0.04 2.34 2.41 1oahB1 GLU 198 HG3 0.09 0.06 -0.05 -0.04 2.34 2.40 1oahB1 LEU 199 H 0.16 0.04 0.16 -0.55 8.37 8.18 1oahB1 LEU 199 HA 0.04 0.34 0.62 -0.75 4.35 4.60 1oahB1 LEU 199 HB2 0.23 -0.08 0.11 -0.04 1.64 1.86 1oahB1 LEU 199 HB3 0.36 0.02 -0.00 -0.04 1.64 1.98 1oahB1 LEU 199 HG 0.09 -0.05 0.08 -0.04 1.64 1.72 1oahB1 LEU 199 HD13 0.06 -0.00 -0.10 -0.04 0.93 0.85 1oahB1 LEU 199 HD23 -0.09 0.03 -0.01 -0.04 0.89 0.78 1oahB1 ARG 200 H 0.03 0.82 0.11 -0.55 8.46 8.86 1oahB1 ARG 200 HA -0.10 0.05 0.68 -0.75 4.34 4.22 1oahB1 ARG 200 HB2 0.07 -0.02 -0.36 -0.04 1.90 1.55 1oahB1 ARG 200 HB3 0.00 0.02 -0.50 -0.04 1.80 1.28 1oahB1 ARG 200 HG2 -0.17 0.15 -0.40 -0.04 1.67 1.21 1oahB1 ARG 200 HG3 -0.10 -0.07 -0.06 -0.04 1.67 1.40 1oahB1 ARG 200 HD2 -0.04 0.00 -0.10 -0.04 3.22 3.04 1oahB1 ARG 200 HD3 0.01 -0.12 -0.10 -0.04 3.22 2.97 1oahB1 LEU 201 H -0.86 0.11 0.05 -0.55 8.37 7.12 1oahB1 LEU 201 HA -0.27 0.20 0.81 -0.75 4.35 4.33 1oahB1 LEU 201 HB2 -0.61 0.01 0.07 -0.04 1.64 1.07 1oahB1 LEU 201 HB3 -0.38 -0.04 -0.01 -0.04 1.64 1.17 1oahB1 LEU 201 HG -2.26 -0.03 -0.08 -0.04 1.64 -0.77 1oahB1 LEU 201 HD13 -0.26 -0.01 -0.12 -0.04 0.93 0.50 1oahB1 LEU 201 HD23 -0.31 0.02 -0.21 -0.04 0.89 0.35 1oahB1 TYR 202 H 0.07 0.27 0.21 -0.55 8.29 8.29 1oahB1 TYR 202 HA -0.12 0.16 0.70 -0.75 4.56 4.54 1oahB1 TYR 202 HB2 -0.10 -0.04 0.12 -0.04 3.06 3.00 1oahB1 TYR 202 HB3 -0.11 0.18 0.11 -0.04 2.98 3.11 1oahB1 TYR 202 HD2 -0.09 0.09 0.08 -0.04 7.15 7.18 1oahB1 TYR 202 HE2 -0.04 0.07 0.05 -0.04 6.85 6.89 1oahB1 SER 203 H -0.55 -0.01 0.00 -0.55 8.46 7.36 1oahB1 SER 203 HA -0.90 0.13 0.38 -0.75 4.49 3.35 1oahB1 SER 203 HB2 -0.68 0.12 0.14 -0.04 3.95 3.49 1oahB1 SER 203 HB3 -0.31 -0.07 0.15 -0.04 3.93 3.67 1oahB1 GLU 204 H -0.17 0.23 0.23 -0.55 8.60 8.34 1oahB1 GLU 204 HA -0.10 0.07 0.46 -0.75 4.29 3.97 1oahB1 GLU 204 HB2 0.10 0.05 0.18 -0.04 2.09 2.39 1oahB1 GLU 204 HB3 0.04 0.01 0.03 -0.04 1.99 2.03 1oahB1 GLU 204 HG2 0.06 0.07 0.10 -0.04 2.34 2.53 1oahB1 GLU 204 HG3 0.31 0.01 0.04 -0.04 2.34 2.67 1oahB1 PRO 205 HA -0.50 0.14 0.44 -0.51 4.44 4.01 1oahB1 PRO 205 HB2 -2.07 0.05 -0.15 -0.04 2.28 0.08 1oahB1 PRO 205 HB3 -0.89 0.18 -0.15 -0.04 2.02 1.12 1oahB1 PRO 205 HG2 -0.29 0.14 0.01 -0.04 2.03 1.85 1oahB1 PRO 205 HG3 -0.38 0.09 0.04 -0.04 2.03 1.74 1oahB1 PRO 205 HD2 -0.26 -0.02 0.04 -0.04 3.68 3.40 1oahB1 PRO 205 HD3 -0.17 0.12 0.20 -0.04 3.65 3.77 1oahB1 LEU 206 H -0.28 0.15 -0.28 -0.55 8.37 7.41 1oahB1 LEU 206 HA 0.09 0.09 0.46 -0.75 4.35 4.25 1oahB1 LEU 206 HB2 0.26 0.12 0.03 -0.04 1.64 2.00 1oahB1 LEU 206 HB3 -0.03 0.01 0.00 -0.04 1.64 1.59 1oahB1 LEU 206 HG 0.20 -0.06 -0.19 -0.04 1.64 1.55 1oahB1 LEU 206 HD13 0.50 0.02 -0.04 -0.04 0.93 1.37 1oahB1 LEU 206 HD23 0.10 -0.02 -0.22 -0.04 0.89 0.70 1oahB1 LYS 207 H -0.14 0.47 -0.23 -0.55 8.42 7.96 1oahB1 LYS 207 HA -0.02 -0.03 0.43 -0.75 4.32 3.95 1oahB1 LYS 207 HB2 -0.11 0.14 0.15 -0.04 1.87 2.01 1oahB1 LYS 207 HB3 -0.06 -0.05 -0.02 -0.04 1.79 1.62 1oahB1 LYS 207 HG2 -0.14 -0.12 -0.03 -0.04 1.46 1.13 1oahB1 LYS 207 HG3 -0.19 0.13 -0.05 -0.04 1.46 1.32 1oahB1 LYS 207 HD2 -0.09 -0.04 -0.06 -0.04 1.69 1.46 1oahB1 LYS 207 HD3 -0.18 -0.02 -0.08 -0.04 1.68 1.36 1oahB1 LYS 207 HE2 -0.18 0.02 -0.58 -0.04 2.99 2.21 1oahB1 LYS 207 HE3 -0.10 -0.03 -0.20 -0.04 2.99 2.61 1oahB1 ASP 208 H -0.12 0.63 -0.12 -0.55 8.40 8.24 1oahB1 ASP 208 HA -0.05 0.01 0.44 -0.75 4.63 4.28 1oahB1 ASP 208 HB2 -0.19 0.16 0.23 -0.04 2.71 2.86 1oahB1 ASP 208 HB3 -0.08 -0.04 0.02 -0.04 2.70 2.56 1oahB1 TRP 209 H 0.09 0.46 -0.21 -0.55 7.97 7.76 1oahB1 TRP 209 HA 0.00 0.02 0.39 -0.75 4.62 4.28 1oahB1 TRP 209 HB2 -0.09 0.00 0.12 -0.04 3.23 3.22 1oahB1 TRP 209 HB3 0.07 0.11 0.17 -0.04 3.23 3.54 1oahB1 TRP 209 HD1 0.46 0.00 -0.14 -0.04 7.22 7.50 1oahB1 TRP 209 HE1 0.47 -0.02 -0.12 -0.04 10.20 10.49 1oahB1 TRP 209 HE3 0.11 0.02 0.01 -0.04 7.59 7.69 1oahB1 TRP 209 HZ2 0.23 -0.00 -0.08 -0.04 7.44 7.54 1oahB1 TRP 209 HZ3 0.14 -0.03 -0.21 -0.04 7.13 6.99 1oahB1 TRP 209 HH2 0.07 0.10 -0.17 -0.04 7.19 7.14 1oahB1 LEU 210 H 0.13 0.55 -0.13 -0.55 8.37 8.37 1oahB1 LEU 210 HA -0.24 -0.02 0.36 -0.75 4.35 3.70 1oahB1 LEU 210 HB2 0.05 0.11 0.08 -0.04 1.64 1.84 1oahB1 LEU 210 HB3 0.06 -0.06 -0.17 -0.04 1.64 1.43 1oahB1 LEU 210 HG 0.28 0.24 -0.01 -0.04 1.64 2.11 1oahB1 LEU 210 HD13 0.26 -0.04 -0.13 -0.04 0.93 0.97 1oahB1 LEU 210 HD23 0.27 -0.03 -0.11 -0.04 0.89 0.98 1oahB1 LYS 211 H -0.05 0.56 -0.23 -0.55 8.42 8.14 1oahB1 LYS 211 HA -0.05 0.03 0.48 -0.75 4.32 4.03 1oahB1 LYS 211 HB2 -0.03 0.08 0.16 -0.04 1.87 2.04 1oahB1 LYS 211 HB3 -0.04 0.12 0.21 -0.04 1.79 2.03 1oahB1 LYS 211 HG2 -0.03 0.00 -0.07 -0.04 1.46 1.32 1oahB1 LYS 211 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.40 1oahB1 LYS 211 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.58 1oahB1 LYS 211 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.63 1oahB1 LYS 211 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.97 1oahB1 LYS 211 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1oahB1 ARG 212 H -0.11 0.74 0.06 -0.55 8.46 8.60 1oahB1 ARG 212 HA -0.08 -0.01 0.37 -0.75 4.34 3.87 1oahB1 ARG 212 HB2 -0.18 0.08 0.15 -0.04 1.90 1.90 1oahB1 ARG 212 HB3 -0.07 -0.05 -0.07 -0.04 1.80 1.57 1oahB1 ARG 212 HG2 0.00 -0.04 0.06 -0.04 1.67 1.65 1oahB1 ARG 212 HG3 0.03 0.10 -0.05 -0.04 1.67 1.71 1oahB1 ARG 212 HD2 0.10 -0.01 -0.00 -0.04 3.22 3.27 1oahB1 ARG 212 HD3 0.08 -0.01 -0.02 -0.04 3.22 3.23 1oahB1 SER 213 H -0.56 0.51 -0.30 -0.55 8.46 7.56 1oahB1 SER 213 HA -0.33 0.12 0.66 -0.75 4.49 4.19 1oahB1 SER 213 HB2 -0.46 -0.07 0.11 -0.04 3.95 3.49 1oahB1 SER 213 HB3 -1.63 -0.04 0.02 -0.04 3.93 2.24 1oahB1 GLY 214 H -0.17 0.42 -0.43 -0.55 8.43 7.70 1oahB1 GLY 214 HA2 -0.07 0.04 0.32 -0.51 4.01 3.79 1oahB1 GLY 214 HA3 -0.07 -0.02 0.37 -0.51 4.01 3.79 1oahB1 LYS 215 H -0.12 0.53 -0.03 -0.55 8.42 8.24 1oahB1 LYS 215 HA 0.00 0.15 0.77 -0.75 4.32 4.50 1oahB1 LYS 215 HB2 0.02 -0.07 -0.01 -0.04 1.87 1.77 1oahB1 LYS 215 HB3 0.07 -0.12 0.03 -0.04 1.79 1.73 1oahB1 LYS 215 HG2 -0.03 0.15 -0.30 -0.04 1.46 1.24 1oahB1 LYS 215 HG3 -0.12 0.01 -0.13 -0.04 1.46 1.18 1oahB1 LYS 215 HD2 0.18 -0.06 -0.07 -0.04 1.69 1.70 1oahB1 LYS 215 HD3 0.09 -0.04 -0.05 -0.04 1.68 1.65 1oahB1 LYS 215 HE2 0.07 0.10 -0.06 -0.04 2.99 3.06 1oahB1 LYS 215 HE3 0.20 -0.00 -0.06 -0.04 2.99 3.09 1oahB1 ASP 216 H 0.06 0.19 0.00 -0.55 8.40 8.10 1oahB1 ASP 216 HA 0.10 0.13 0.77 -0.75 4.63 4.88 1oahB1 ASP 216 HB2 0.03 0.20 -0.33 -0.04 2.71 2.58 1oahB1 ASP 216 HB3 0.04 -0.01 0.02 -0.04 2.70 2.71 1oahB1 TRP 217 H 0.31 0.24 0.06 -0.55 7.97 8.03 1oahB1 TRP 217 HA 0.03 0.05 0.31 -0.75 4.62 4.26 1oahB1 TRP 217 HB2 0.02 0.03 0.10 -0.04 3.23 3.34 1oahB1 TRP 217 HB3 0.02 -0.02 0.11 -0.04 3.23 3.29 1oahB1 TRP 217 HD1 0.02 -0.00 -0.10 -0.04 7.22 7.10 1oahB1 TRP 217 HE1 0.02 0.34 0.01 -0.04 10.20 10.53 1oahB1 TRP 217 HE3 0.04 -0.02 -0.06 -0.04 7.59 7.51 1oahB1 TRP 217 HZ2 -0.00 0.03 -0.45 -0.04 7.44 6.99 1oahB1 TRP 217 HZ3 0.04 -0.04 -0.11 -0.04 7.13 6.98 1oahB1 TRP 217 HH2 0.00 0.02 -0.10 -0.04 7.19 7.07 1oahB1 GLN 218 H 0.19 0.08 -0.16 -0.55 8.47 8.03 1oahB1 GLN 218 HA -0.03 0.10 0.32 -0.75 4.36 3.99 1oahB1 GLN 218 HB2 0.07 -0.03 0.01 -0.04 2.15 2.16 1oahB1 GLN 218 HB3 0.03 0.05 -0.02 -0.04 2.02 2.04 1oahB1 GLN 218 HG2 0.08 0.03 0.01 -0.04 2.40 2.47 1oahB1 GLN 218 HG3 0.12 0.03 0.03 -0.04 2.39 2.53 1oahB1 GLN 218 HE21 0.13 0.01 0.00 -0.04 6.97 7.08 1oahB1 GLN 218 HE22 0.14 0.03 -0.00 -0.04 7.69 7.81 1oahB1 LYS 219 H -0.00 0.30 -0.42 -0.55 8.42 7.74 1oahB1 LYS 219 HA -0.04 0.17 0.80 -0.75 4.32 4.49 1oahB1 LYS 219 HB2 0.00 0.05 0.05 -0.04 1.87 1.93 1oahB1 LYS 219 HB3 -0.01 -0.02 0.14 -0.04 1.79 1.85 1oahB1 LYS 219 HG2 -0.00 0.03 -0.06 -0.04 1.46 1.38 1oahB1 LYS 219 HG3 0.01 -0.11 -0.15 -0.04 1.46 1.17 1oahB1 LYS 219 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1oahB1 LYS 219 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1oahB1 LYS 219 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1oahB1 LYS 219 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.89 1oahB1 MET 220 H -0.17 0.46 -0.22 -0.55 8.47 7.99 1oahB1 MET 220 HA -0.08 0.06 0.68 -0.75 4.52 4.43 1oahB1 MET 220 HB2 -0.34 0.22 0.15 -0.04 2.15 2.14 1oahB1 MET 220 HB3 -0.28 -0.03 -0.07 -0.04 2.03 1.62 1oahB1 MET 220 HG2 -0.02 -0.06 -0.00 -0.04 2.63 2.51 1oahB1 MET 220 HG3 -0.01 0.02 -0.10 -0.04 2.56 2.43 1oahB1 MET 220 HE3 0.16 0.00 -0.10 -0.04 2.10 2.13 1oahB1 SER 221 H -0.08 0.08 0.18 -0.55 8.46 8.10 1oahB1 SER 221 HA -0.08 0.18 0.50 -0.75 4.49 4.33 1oahB1 SER 221 HB2 -0.03 0.00 0.18 -0.04 3.95 4.06 1oahB1 SER 221 HB3 -0.03 0.15 0.18 -0.04 3.93 4.18 1oahB1 ARG 222 H -0.06 0.21 0.19 -0.55 8.46 8.25 1oahB1 ARG 222 HA -0.10 0.13 0.45 -0.75 4.34 4.07 1oahB1 ARG 222 HB2 -0.03 0.08 0.17 -0.04 1.90 2.08 1oahB1 ARG 222 HB3 -0.01 -0.05 0.14 -0.04 1.80 1.84 1oahB1 ARG 222 HG2 0.03 -0.01 -0.10 -0.04 1.67 1.54 1oahB1 ARG 222 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 1oahB1 ARG 222 HD2 0.02 0.03 0.03 -0.04 3.22 3.27 1oahB1 ARG 222 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 1oahB1 ASN 223 H -0.02 0.08 -0.12 -0.55 8.53 7.93 1oahB1 ASN 223 HA 0.02 0.07 0.33 -0.75 4.76 4.44 1oahB1 ASN 223 HB2 0.02 0.02 0.11 -0.04 2.88 2.99 1oahB1 ASN 223 HB3 0.01 -0.05 0.08 -0.04 2.79 2.78 1oahB1 ASN 223 HD21 0.05 0.37 -0.01 -0.04 7.03 7.40 1oahB1 ASN 223 HD22 0.03 -0.09 -0.08 -0.04 7.74 7.56 1oahB1 GLU 224 H -0.02 0.05 -0.22 -0.55 8.60 7.86 1oahB1 GLU 224 HA 0.06 0.09 0.35 -0.75 4.29 4.04 1oahB1 GLU 224 HB2 0.02 0.02 0.10 -0.04 2.09 2.18 1oahB1 GLU 224 HB3 -0.05 0.06 0.08 -0.04 1.99 2.04 1oahB1 GLU 224 HG2 0.07 -0.01 -0.15 -0.04 2.34 2.21 1oahB1 GLU 224 HG3 0.11 -0.04 0.07 -0.04 2.34 2.45 1oahB1 LYS 225 H -0.13 0.56 -0.31 -0.55 8.42 7.98 1oahB1 LYS 225 HA 0.03 -0.04 0.41 -0.75 4.32 3.97 1oahB1 LYS 225 HB2 -0.17 0.13 0.12 -0.04 1.87 1.91 1oahB1 LYS 225 HB3 -0.06 -0.05 0.01 -0.04 1.79 1.66 1oahB1 LYS 225 HG2 -2.04 -0.08 -0.06 -0.04 1.46 -0.76 1oahB1 LYS 225 HG3 -0.62 0.14 -0.10 -0.04 1.46 0.84 1oahB1 LYS 225 HD2 -0.41 -0.05 -0.10 -0.04 1.69 1.09 1oahB1 LYS 225 HD3 -0.61 -0.03 -0.05 -0.04 1.68 0.95 1oahB1 LYS 225 HE2 -2.35 -0.10 -0.06 -0.04 2.99 0.44 1oahB1 LYS 225 HE3 -0.80 0.17 -0.08 -0.04 2.99 2.24 1oahB1 ARG 226 H 0.01 0.52 -0.27 -0.55 8.46 8.17 1oahB1 ARG 226 HA 0.03 0.08 0.44 -0.75 4.34 4.14 1oahB1 ARG 226 HB2 0.03 0.21 0.15 -0.04 1.90 2.25 1oahB1 ARG 226 HB3 0.01 -0.22 0.10 -0.04 1.80 1.65 1oahB1 ARG 226 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 1oahB1 ARG 226 HG3 0.02 0.07 -0.01 -0.04 1.67 1.71 1oahB1 ARG 226 HD2 0.07 -0.00 -0.08 -0.04 3.22 3.16 1oahB1 ARG 226 HD3 0.04 -0.03 -0.22 -0.04 3.22 2.97 1oahB1 THR 227 H 0.07 0.40 -0.54 -0.55 8.28 7.67 1oahB1 THR 227 HA -0.01 0.01 1.01 -0.75 4.39 4.64 1oahB1 THR 227 HB 0.15 0.23 0.18 -0.04 4.32 4.84 1oahB1 THR 227 HG23 0.26 0.00 -0.11 -0.04 1.22 1.33 1oahB1 LEU 228 H 0.12 0.53 0.18 -0.55 8.37 8.66 1oahB1 LEU 228 HA -0.01 0.00 0.28 -0.75 4.35 3.88 1oahB1 LEU 228 HB2 0.43 0.03 0.09 -0.04 1.64 2.15 1oahB1 LEU 228 HB3 0.35 -0.00 -0.06 -0.04 1.64 1.89 1oahB1 LEU 228 HG 0.17 0.14 0.02 -0.04 1.64 1.93 1oahB1 LEU 228 HD13 0.34 -0.00 -0.11 -0.04 0.93 1.11 1oahB1 LEU 228 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 1oahB1 VAL 229 H 0.15 0.45 -0.21 -0.55 8.24 8.08 1oahB1 VAL 229 HA 0.05 0.07 0.39 -0.75 4.13 3.89 1oahB1 VAL 229 HB -0.00 0.02 0.02 -0.04 2.12 2.12 1oahB1 VAL 229 HG13 0.11 0.05 0.04 -0.04 0.97 1.13 1oahB1 VAL 229 HG23 0.02 0.03 -0.07 -0.04 0.95 0.88 1oahB1 CYS 230 H 0.01 0.32 -0.32 -0.55 8.50 7.96 1oahB1 CYS 230 HA 0.07 0.13 0.60 -0.75 4.58 4.63 1oahB1 CYS 230 HB2 -0.08 0.06 0.06 -0.04 2.97 2.96 1oahB1 CYS 230 HB3 -0.10 -0.03 0.08 -0.04 2.97 2.88 1oahB1 ALA 231 H -0.02 0.34 -0.10 -0.55 8.40 8.07 1oahB1 ALA 231 HA -0.01 0.01 0.31 -0.75 4.34 3.90 1oahB1 ALA 231 HB3 -0.39 0.00 0.04 -0.04 1.41 1.02 1oahB1 GLN 232 H 0.05 0.25 -0.88 -0.55 8.47 7.35 1oahB1 GLN 232 HA 0.14 -0.01 0.47 -0.75 4.36 4.21 1oahB1 GLN 232 HB2 0.11 0.13 0.03 -0.04 2.15 2.38 1oahB1 GLN 232 HB3 -0.05 -0.13 0.12 -0.04 2.02 1.92 1oahB1 GLN 232 HG2 -0.06 -0.14 0.03 -0.04 2.40 2.19 1oahB1 GLN 232 HG3 0.02 0.19 0.11 -0.04 2.39 2.67 1oahB1 GLN 232 HE21 0.13 0.58 0.32 -0.04 6.97 7.95 1oahB1 GLN 232 HE22 0.06 0.35 0.25 -0.04 7.69 8.32 1oahB1 CYS 233 H 0.05 0.33 -0.19 -0.55 8.50 8.14 1oahB1 CYS 233 HA -0.00 0.22 0.99 -0.75 4.58 5.03 1oahB1 CYS 233 HB2 -0.09 -0.01 0.07 -0.04 2.97 2.90 1oahB1 CYS 233 HB3 -0.19 0.03 0.03 -0.04 2.97 2.80 1oahB1 HIS 234 H 0.10 0.47 0.20 -0.55 8.41 8.63 1oahB1 HIS 234 HA -0.06 0.20 0.68 -0.75 4.63 4.70 1oahB1 HIS 234 HB2 -0.03 0.02 0.15 -0.04 3.26 3.37 1oahB1 HIS 234 HB3 0.00 -0.17 0.23 -0.04 3.20 3.22 1oahB1 HIS 234 HD2 -0.03 0.05 0.12 -0.04 6.97 7.06 1oahB1 HIS 234 HE1 0.00 0.03 -0.00 -0.04 7.75 7.74 1oahB1 VAL 235 H 0.14 0.64 -0.04 -0.55 8.24 8.42 1oahB1 VAL 235 HA 0.15 -0.18 0.87 -0.75 4.13 4.22 1oahB1 VAL 235 HB 0.17 -0.01 0.04 -0.04 2.12 2.28 1oahB1 VAL 235 HG13 0.14 -0.06 -0.30 -0.04 0.97 0.71 1oahB1 VAL 235 HG23 -0.95 0.01 -0.45 -0.04 0.95 -0.47 1oahB1 GLU 236 H 0.16 -0.04 0.13 -0.55 8.60 8.30 1oahB1 GLU 236 HA -0.04 0.21 0.76 -0.75 4.29 4.47 1oahB1 GLU 236 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.12 1oahB1 GLU 236 HB3 0.12 -0.10 0.13 -0.04 1.99 2.10 1oahB1 GLU 236 HG2 0.11 -0.02 -0.04 -0.04 2.34 2.35 1oahB1 GLU 236 HG3 0.07 -0.01 -0.30 -0.04 2.34 2.06 1oahB1 TYR 237 H -0.32 0.25 0.25 -0.55 8.29 7.92 1oahB1 TYR 237 HA 0.03 0.20 0.85 -0.75 4.56 4.89 1oahB1 TYR 237 HB2 0.14 -0.02 0.04 -0.04 3.06 3.17 1oahB1 TYR 237 HB3 0.10 0.02 -0.37 -0.04 2.98 2.69 1oahB1 TYR 237 HD2 -0.02 0.09 -0.20 -0.04 7.15 6.98 1oahB1 TYR 237 HE2 -0.44 -0.02 -0.11 -0.04 6.85 6.25 1oahB1 TYR 238 H 0.03 0.47 0.36 -0.55 8.29 8.60 1oahB1 TYR 238 HA -0.28 0.10 0.45 -0.75 4.56 4.07 1oahB1 TYR 238 HB2 -0.36 -0.02 0.12 -0.04 3.06 2.76 1oahB1 TYR 238 HB3 -0.19 0.08 -0.11 -0.04 2.98 2.72 1oahB1 TYR 238 HD2 -0.24 0.09 -0.29 -0.04 7.15 6.67 1oahB1 TYR 238 HE2 -0.09 -0.05 -0.23 -0.04 6.85 6.44 1oahB1 PHE 239 H 0.38 0.19 0.10 -0.55 8.34 8.47 1oahB1 PHE 239 HA -0.01 0.21 0.66 -0.75 4.62 4.72 1oahB1 PHE 239 HB2 0.29 0.00 0.11 -0.04 3.15 3.52 1oahB1 PHE 239 HB3 0.16 -0.02 -0.01 -0.04 3.06 3.14 1oahB1 PHE 239 HD2 0.14 0.07 -0.16 -0.04 7.28 7.28 1oahB1 PHE 239 HE2 0.10 0.01 -0.08 -0.04 7.38 7.36 1oahB1 PHE 239 HZ 0.18 -0.00 -0.18 -0.04 7.32 7.27 1oahB1 THR 240 H 0.02 0.63 -0.06 -0.55 8.28 8.32 1oahB1 THR 240 HA 0.33 0.04 0.32 -0.75 4.39 4.32 1oahB1 THR 240 HB -0.01 -0.13 0.05 -0.04 4.32 4.20 1oahB1 THR 240 HG23 0.13 -0.01 -0.42 -0.04 1.22 0.88 1oahB1 HIS 241 H 0.51 0.23 0.16 -0.55 8.41 8.76 1oahB1 HIS 241 HA 0.20 0.11 0.71 -0.75 4.63 4.90 1oahB1 HIS 241 HB2 0.26 0.14 0.11 -0.04 3.26 3.74 1oahB1 HIS 241 HB3 0.20 0.07 -0.01 -0.04 3.20 3.42 1oahB1 HIS 241 HD2 -0.01 0.11 0.05 -0.04 6.97 7.07 1oahB1 HIS 241 HE1 0.04 0.05 0.02 -0.04 7.75 7.81 1oahB1 LYS 242 H -0.41 0.16 0.16 -0.55 8.42 7.77 1oahB1 LYS 242 HA 0.06 0.25 0.24 -0.75 4.32 4.12 1oahB1 LYS 242 HB2 0.02 0.02 0.13 -0.04 1.87 2.00 1oahB1 LYS 242 HB3 -0.05 -0.02 0.17 -0.04 1.79 1.85 1oahB1 LYS 242 HG2 -0.29 -0.04 0.10 -0.04 1.46 1.19 1oahB1 LYS 242 HG3 0.04 0.04 -0.14 -0.04 1.46 1.36 1oahB1 LYS 242 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 1oahB1 LYS 242 HD3 -0.04 -0.00 0.04 -0.04 1.68 1.64 1oahB1 LYS 242 HE2 -0.06 0.02 0.02 -0.04 2.99 2.93 1oahB1 LYS 242 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 1oahB1 ASP 243 H 0.66 0.02 -0.36 -0.55 8.40 8.17 1oahB1 ASP 243 HA 0.13 0.09 0.49 -0.75 4.63 4.59 1oahB1 ASP 243 HB2 0.14 0.06 -0.01 -0.04 2.71 2.86 1oahB1 ASP 243 HB3 0.08 0.06 0.05 -0.04 2.70 2.86 1oahB1 ASN 244 H 0.21 0.50 -0.29 -0.55 8.53 8.40 1oahB1 ASN 244 HA 0.09 0.21 0.86 -0.75 4.76 5.17 1oahB1 ASN 244 HB2 0.21 0.02 -0.02 -0.04 2.88 3.05 1oahB1 ASN 244 HB3 0.14 -0.04 0.08 -0.04 2.79 2.94 1oahB1 ASN 244 HD21 0.08 0.51 -0.27 -0.04 7.03 7.31 1oahB1 ASN 244 HD22 0.26 -0.00 -0.10 -0.04 7.74 7.85 1oahB1 GLY 245 H 0.11 0.34 -0.10 -0.55 8.43 8.24 1oahB1 GLY 245 HA2 0.07 0.02 0.24 -0.51 4.01 3.82 1oahB1 GLY 245 HA3 0.07 0.09 0.41 -0.51 4.01 4.06 1oahB1 PRO 246 HA 0.09 -0.00 0.45 -0.51 4.44 4.47 1oahB1 PRO 246 HB2 0.16 -0.01 0.12 -0.04 2.28 2.50 1oahB1 PRO 246 HB3 0.19 0.08 0.14 -0.04 2.02 2.39 1oahB1 PRO 246 HG2 0.11 0.01 0.11 -0.04 2.03 2.23 1oahB1 PRO 246 HG3 0.10 0.03 0.10 -0.04 2.03 2.21 1oahB1 PRO 246 HD2 0.03 0.12 0.16 -0.04 3.68 3.94 1oahB1 PRO 246 HD3 0.06 0.14 0.20 -0.04 3.65 4.00 1oahB1 ALA 247 H 0.08 0.07 0.20 -0.55 8.40 8.21 1oahB1 ALA 247 HA 0.05 0.11 0.22 -0.75 4.34 3.96 1oahB1 ALA 247 HB3 0.03 -0.01 0.11 -0.04 1.41 1.51 1oahB1 ALA 248 H 0.07 0.71 0.16 -0.55 8.40 8.79 1oahB1 ALA 248 HA 0.03 0.00 0.24 -0.75 4.34 3.86 1oahB1 ALA 248 HB3 -0.12 0.01 -0.17 -0.04 1.41 1.09 1oahB1 LYS 249 H -0.14 0.48 -0.44 -0.55 8.42 7.77 1oahB1 LYS 249 HA -1.61 0.01 0.46 -0.75 4.32 2.43 1oahB1 LYS 249 HB2 -0.37 0.04 0.06 -0.04 1.87 1.57 1oahB1 LYS 249 HB3 -0.30 -0.03 0.06 -0.04 1.79 1.48 1oahB1 LYS 249 HG2 -0.60 0.14 -0.13 -0.04 1.46 0.84 1oahB1 LYS 249 HG3 -1.18 -0.06 0.05 -0.04 1.46 0.23 1oahB1 LYS 249 HD2 -0.03 -0.04 0.04 -0.04 1.69 1.62 1oahB1 LYS 249 HD3 -0.14 0.01 -0.01 -0.04 1.68 1.50 1oahB1 LYS 249 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1oahB1 LYS 249 HE3 -0.17 0.03 -0.03 -0.04 2.99 2.78 1oahB1 PRO 250 HA -0.07 0.29 0.61 -0.51 4.44 4.76 1oahB1 PRO 250 HB2 -0.26 -0.01 -0.04 -0.04 2.28 1.92 1oahB1 PRO 250 HB3 -0.09 0.05 0.11 -0.04 2.02 2.05 1oahB1 PRO 250 HG2 -0.68 -0.06 0.15 -0.04 2.03 1.40 1oahB1 PRO 250 HG3 -0.49 0.01 0.13 -0.04 2.03 1.63 1oahB1 PRO 250 HD2 -2.31 0.01 0.27 -0.04 3.68 1.60 1oahB1 PRO 250 HD3 -1.08 0.19 0.29 -0.04 3.65 3.01 1oahB1 VAL 251 H -0.37 0.53 0.36 -0.55 8.24 8.21 1oahB1 VAL 251 HA -0.50 0.12 0.84 -0.75 4.13 3.84 1oahB1 VAL 251 HB -1.26 -0.02 -0.09 -0.04 2.12 0.71 1oahB1 VAL 251 HG13 -0.17 -0.00 -0.19 -0.04 0.97 0.57 1oahB1 VAL 251 HG23 -0.36 0.05 -0.26 -0.04 0.95 0.34 1oahB1 PHE 252 H -0.51 0.18 0.10 -0.55 8.34 7.57 1oahB1 PHE 252 HA -0.54 0.32 0.85 -0.75 4.62 4.49 1oahB1 PHE 252 HB2 -1.37 -0.07 0.13 -0.04 3.15 1.80 1oahB1 PHE 252 HB3 -2.72 0.03 -0.01 -0.04 3.06 0.31 1oahB1 PHE 252 HD2 -0.70 0.02 -0.25 -0.04 7.28 6.31 1oahB1 PHE 252 HE2 -0.15 -0.01 -0.15 -0.04 7.38 7.02 1oahB1 PHE 252 HZ -0.14 0.21 -0.09 -0.04 7.32 7.27 1oahB1 PRO 253 HA -0.85 0.05 0.21 -0.51 4.44 3.33 1oahB1 PRO 253 HB2 -1.17 0.01 0.11 -0.04 2.28 1.19 1oahB1 PRO 253 HB3 -0.79 0.06 -0.07 -0.04 2.02 1.18 1oahB1 PRO 253 HG2 -0.11 -0.00 -0.05 -0.04 2.03 1.82 1oahB1 PRO 253 HG3 -0.01 0.08 -0.13 -0.04 2.03 1.93 1oahB1 PRO 253 HD2 -0.18 0.21 -0.05 -0.04 3.68 3.62 1oahB1 PRO 253 HD3 -0.02 0.19 0.06 -0.04 3.65 3.83 1oahB1 TRP 254 H -0.30 0.48 0.20 -0.55 7.97 7.80 1oahB1 TRP 254 HA -0.40 0.34 0.60 -0.75 4.62 4.40 1oahB1 TRP 254 HB2 -1.52 0.06 -0.04 -0.04 3.23 1.69 1oahB1 TRP 254 HB3 -1.09 -0.05 -0.02 -0.04 3.23 2.03 1oahB1 TRP 254 HD1 -0.18 0.16 -0.57 -0.04 7.22 6.59 1oahB1 TRP 254 HE1 -0.08 -0.03 -0.06 -0.04 10.20 9.99 1oahB1 TRP 254 HE3 -2.68 0.02 -0.08 -0.04 7.59 4.81 1oahB1 TRP 254 HZ2 -0.28 -0.05 -0.04 -0.04 7.44 7.03 1oahB1 TRP 254 HZ3 -0.19 -0.02 -0.07 -0.04 7.13 6.81 1oahB1 TRP 254 HH2 -0.28 0.08 -0.05 -0.04 7.19 6.89 1oahB1 ASP 255 H 0.07 0.12 -0.10 -0.55 8.40 7.94 1oahB1 ASP 255 HA 0.43 0.09 0.25 -0.75 4.63 4.65 1oahB1 ASP 255 HB2 0.39 0.03 0.00 -0.04 2.71 3.08 1oahB1 ASP 255 HB3 0.26 0.04 0.05 -0.04 2.70 3.01 1oahB1 ASN 256 H 0.12 0.14 -0.38 -0.55 8.53 7.86 1oahB1 ASN 256 HA 0.07 0.18 0.76 -0.75 4.76 5.02 1oahB1 ASN 256 HB2 0.09 0.10 -0.09 -0.04 2.88 2.93 1oahB1 ASN 256 HB3 0.05 -0.07 0.10 -0.04 2.79 2.83 1oahB1 ASN 256 HD21 0.03 0.04 -0.14 -0.04 7.03 6.92 1oahB1 ASN 256 HD22 0.04 -0.04 -0.05 -0.04 7.74 7.65 1oahB1 GLY 257 H -0.12 0.52 -0.30 -0.55 8.43 7.98 1oahB1 GLY 257 HA2 -0.39 0.05 0.29 -0.51 4.01 3.45 1oahB1 GLY 257 HA3 -0.14 0.10 0.82 -0.51 4.01 4.29 1oahB1 PHE 258 H -0.16 0.12 0.12 -0.55 8.34 7.87 1oahB1 PHE 258 HA -0.19 0.27 0.73 -0.75 4.62 4.68 1oahB1 PHE 258 HB2 -0.23 0.04 0.04 -0.04 3.15 2.96 1oahB1 PHE 258 HB3 -0.34 -0.06 0.15 -0.04 3.06 2.77 1oahB1 PHE 258 HD2 -0.81 0.01 -0.05 -0.04 7.28 6.39 1oahB1 PHE 258 HE2 -0.84 0.01 -0.08 -0.04 7.38 6.43 1oahB1 PHE 258 HZ 0.04 0.02 -0.08 -0.04 7.32 7.26 1oahB1 ASN 259 H -0.03 0.01 -0.12 -0.55 8.53 7.85 1oahB1 ASN 259 HA -0.11 0.26 0.54 -0.75 4.76 4.70 1oahB1 ASN 259 HB2 -0.07 -0.09 0.05 -0.04 2.88 2.73 1oahB1 ASN 259 HB3 -0.16 0.03 0.11 -0.04 2.79 2.74 1oahB1 ASN 259 HD21 -0.01 0.06 0.01 -0.04 7.03 7.04 1oahB1 ASN 259 HD22 -0.03 -0.00 0.02 -0.04 7.74 7.69 1oahB1 PRO 260 HA -0.53 0.14 0.34 -0.51 4.44 3.88 1oahB1 PRO 260 HB2 -1.98 0.01 -0.00 -0.04 2.28 0.26 1oahB1 PRO 260 HB3 -1.46 0.11 0.02 -0.04 2.02 0.66 1oahB1 PRO 260 HG2 -0.85 0.04 0.07 -0.04 2.03 1.25 1oahB1 PRO 260 HG3 -2.01 0.11 0.05 -0.04 2.03 0.14 1oahB1 PRO 260 HD2 -0.45 0.05 0.19 -0.04 3.68 3.43 1oahB1 PRO 260 HD3 -0.82 0.22 0.17 -0.04 3.65 3.18 1oahB1 GLU 261 H -0.21 0.11 -0.21 -0.55 8.60 7.74 1oahB1 GLU 261 HA 0.34 0.12 0.36 -0.75 4.29 4.36 1oahB1 GLU 261 HB2 0.27 0.03 0.04 -0.04 2.09 2.38 1oahB1 GLU 261 HB3 0.06 -0.05 0.03 -0.04 1.99 1.99 1oahB1 GLU 261 HG2 0.09 0.01 -0.06 -0.04 2.34 2.34 1oahB1 GLU 261 HG3 0.12 0.03 -0.25 -0.04 2.34 2.21 1oahB1 ASP 262 H -0.03 0.02 -0.44 -0.55 8.40 7.41 1oahB1 ASP 262 HA 0.04 0.06 0.19 -0.75 4.63 4.17 1oahB1 ASP 262 HB2 -0.03 0.20 -0.32 -0.04 2.71 2.52 1oahB1 ASP 262 HB3 -0.02 0.03 -0.58 -0.04 2.70 2.09 1oahB1 MET 263 H -0.00 0.50 -0.25 -0.55 8.47 8.17 1oahB1 MET 263 HA -0.08 0.07 0.36 -0.75 4.52 4.11 1oahB1 MET 263 HB2 0.07 0.04 0.02 -0.04 2.15 2.24 1oahB1 MET 263 HB3 0.12 -0.02 -0.06 -0.04 2.03 2.02 1oahB1 MET 263 HG2 0.00 0.14 -0.04 -0.04 2.63 2.69 1oahB1 MET 263 HG3 0.06 0.09 -0.22 -0.04 2.56 2.45 1oahB1 MET 263 HE3 0.26 -0.01 -0.06 -0.04 2.10 2.25 1oahB1 TYR 264 H 0.22 0.56 -0.24 -0.55 8.29 8.28 1oahB1 TYR 264 HA 0.18 0.04 0.37 -0.75 4.56 4.39 1oahB1 TYR 264 HB2 0.22 -0.03 0.05 -0.04 3.06 3.27 1oahB1 TYR 264 HB3 0.17 0.05 0.15 -0.04 2.98 3.30 1oahB1 TYR 264 HD2 0.07 0.00 -0.08 -0.04 7.15 7.11 1oahB1 TYR 264 HE2 -0.01 -0.00 -0.06 -0.04 6.85 6.74 1oahB1 GLN 265 H 0.13 0.56 -0.17 -0.55 8.47 8.45 1oahB1 GLN 265 HA -0.21 0.02 0.41 -0.75 4.36 3.82 1oahB1 GLN 265 HB2 0.05 0.12 0.11 -0.04 2.15 2.38 1oahB1 GLN 265 HB3 -0.00 -0.05 -0.03 -0.04 2.02 1.90 1oahB1 GLN 265 HG2 0.17 0.15 0.02 -0.04 2.40 2.70 1oahB1 GLN 265 HG3 0.07 -0.07 -0.04 -0.04 2.39 2.30 1oahB1 GLN 265 HE21 0.16 -0.01 -0.05 -0.04 6.97 7.03 1oahB1 GLN 265 HE22 0.24 -0.03 -0.05 -0.04 7.69 7.81 1oahB1 TYR 266 H 0.08 0.66 -0.12 -0.55 8.29 8.36 1oahB1 TYR 266 HA -0.04 -0.04 0.35 -0.75 4.56 4.07 1oahB1 TYR 266 HB2 -0.14 -0.06 0.02 -0.04 3.06 2.84 1oahB1 TYR 266 HB3 -0.36 0.17 0.15 -0.04 2.98 2.90 1oahB1 TYR 266 HD2 -0.62 0.01 -0.25 -0.04 7.15 6.24 1oahB1 TYR 266 HE2 -0.51 -0.01 -0.13 -0.04 6.85 6.16 1oahB1 TYR 267 H 0.05 0.61 -0.26 -0.55 8.29 8.14 1oahB1 TYR 267 HA 0.01 0.09 0.41 -0.75 4.56 4.32 1oahB1 TYR 267 HB2 -0.00 0.10 0.09 -0.04 3.06 3.21 1oahB1 TYR 267 HB3 0.02 -0.01 0.15 -0.04 2.98 3.11 1oahB1 TYR 267 HD2 -0.09 0.04 -0.10 -0.04 7.15 6.96 1oahB1 TYR 267 HE2 -0.78 -0.05 -0.11 -0.04 6.85 5.87 1oahB1 LYS 268 H -0.10 0.46 -0.68 -0.55 8.42 7.55 1oahB1 LYS 268 HA -0.09 0.04 0.70 -0.75 4.32 4.22 1oahB1 LYS 268 HB2 -0.13 0.19 0.10 -0.04 1.87 1.98 1oahB1 LYS 268 HB3 -0.11 -0.09 0.06 -0.04 1.79 1.60 1oahB1 LYS 268 HG2 -0.19 -0.06 0.05 -0.04 1.46 1.22 1oahB1 LYS 268 HG3 -0.39 0.14 0.02 -0.04 1.46 1.20 1oahB1 LYS 268 HD2 -0.15 0.02 0.05 -0.04 1.69 1.57 1oahB1 LYS 268 HD3 -0.10 -0.06 0.01 -0.04 1.68 1.49 1oahB1 LYS 268 HE2 -0.08 -0.03 -0.02 -0.04 2.99 2.82 1oahB1 LYS 268 HE3 -0.47 0.04 -0.07 -0.04 2.99 2.45 1oahB1 GLY 269 H -0.09 0.40 -0.14 -0.55 8.43 8.05 1oahB1 GLY 269 HA2 -0.13 0.32 0.54 -0.51 4.01 4.22 1oahB1 GLY 269 HA3 -0.32 -0.07 0.28 -0.51 4.01 3.40 1oahB1 HIS 270 H -0.38 0.12 0.05 -0.55 8.41 7.65 1oahB1 HIS 270 HA 0.04 -0.01 0.29 -0.75 4.63 4.20 1oahB1 HIS 270 HB2 -0.11 0.17 -0.12 -0.04 3.26 3.16 1oahB1 HIS 270 HB3 0.10 -0.08 0.08 -0.04 3.20 3.26 1oahB1 HIS 270 HD2 -0.84 0.35 -0.24 -0.04 6.97 6.19 1oahB1 HIS 270 HE1 -0.06 -0.02 -0.04 -0.04 7.75 7.59 1oahB1 GLY 271 H 0.04 0.60 -0.71 -0.55 8.43 7.82 1oahB1 GLY 271 HA2 0.11 0.03 0.57 -0.51 4.01 4.21 1oahB1 GLY 271 HA3 -0.03 0.22 -0.24 -0.51 4.01 3.45 1oahB1 ALA 272 H -0.29 0.16 0.03 -0.55 8.40 7.76 1oahB1 ALA 272 HA -0.60 -0.04 0.40 -0.75 4.34 3.35 1oahB1 ALA 272 HB3 -0.32 0.02 0.05 -0.04 1.41 1.12 1oahB1 LYS 273 H -0.09 0.03 0.08 -0.55 8.42 7.88 1oahB1 LYS 273 HA -0.05 0.27 0.08 -0.75 4.32 3.86 1oahB1 LYS 273 HB2 -0.00 -0.08 0.01 -0.04 1.87 1.76 1oahB1 LYS 273 HB3 -0.01 -0.06 -0.20 -0.04 1.79 1.48 1oahB1 LYS 273 HG2 -0.02 0.17 -0.31 -0.04 1.46 1.26 1oahB1 LYS 273 HG3 -0.01 -0.09 -0.12 -0.04 1.46 1.20 1oahB1 LYS 273 HD2 0.04 -0.08 0.02 -0.04 1.69 1.62 1oahB1 LYS 273 HD3 0.01 -0.04 0.04 -0.04 1.68 1.65 1oahB1 LYS 273 HE2 0.01 0.07 0.06 -0.04 2.99 3.09 1oahB1 LYS 273 HE3 0.03 -0.03 -0.10 -0.04 2.99 2.86 1oahB1 GLY 274 H -0.04 0.39 0.05 -0.55 8.43 8.28 1oahB1 GLY 274 HA2 -0.03 0.19 0.59 -0.51 4.01 4.25 1oahB1 GLY 274 HA3 -0.03 0.02 0.31 -0.51 4.01 3.80 1oahB1 PRO 275 HA -0.00 0.08 0.33 -0.51 4.44 4.33 1oahB1 PRO 275 HB2 -0.01 0.01 -0.00 -0.04 2.28 2.25 1oahB1 PRO 275 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1oahB1 PRO 275 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 1oahB1 PRO 275 HG3 -0.00 0.06 0.10 -0.04 2.03 2.14 1oahB1 PRO 275 HD2 -0.01 0.09 0.19 -0.04 3.68 3.91 1oahB1 PRO 275 HD3 -0.01 0.19 0.19 -0.04 3.65 3.98 1oahB1 ASP 276 H -0.01 -0.08 -1.07 -0.55 8.40 6.69 1oahB1 ASP 276 HA -0.01 0.15 0.57 -0.75 4.63 4.58 1oahB1 ASP 276 HB2 -0.01 0.02 0.12 -0.04 2.71 2.80 1oahB1 ASP 276 HB3 -0.01 -0.03 -0.01 -0.04 2.70 2.61 1oahB1 GLY 277 H -0.01 0.89 -0.18 -0.55 8.43 8.59 1oahB1 GLY 277 HA2 -0.00 0.00 0.26 -0.51 4.01 3.76 1oahB1 GLY 277 HA3 -0.01 0.05 0.23 -0.51 4.01 3.78 1oahB1 LYS 278 H -0.02 0.06 -0.45 -0.55 8.42 7.46 1oahB1 LYS 278 HA -0.04 0.18 0.68 -0.75 4.32 4.40 1oahB1 LYS 278 HB2 -0.03 0.00 0.05 -0.04 1.87 1.84 1oahB1 LYS 278 HB3 -0.04 -0.11 0.04 -0.04 1.79 1.65 1oahB1 LYS 278 HG2 -0.06 0.22 -0.30 -0.04 1.46 1.27 1oahB1 LYS 278 HG3 -0.06 0.01 0.02 -0.04 1.46 1.39 1oahB1 LYS 278 HD2 -0.04 -0.05 -0.01 -0.04 1.69 1.55 1oahB1 LYS 278 HD3 -0.04 -0.07 -0.04 -0.04 1.68 1.49 1oahB1 LYS 278 HE2 -0.06 0.16 -0.05 -0.04 2.99 3.00 1oahB1 LYS 278 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1oahB1 PRO 279 HA -0.06 0.06 -0.01 -0.51 4.44 3.91 1oahB1 PRO 279 HB2 -0.13 -0.16 0.07 -0.04 2.28 2.02 1oahB1 PRO 279 HB3 -0.05 0.19 -0.05 -0.04 2.02 2.07 1oahB1 PRO 279 HG2 -0.09 -0.03 0.09 -0.04 2.03 1.96 1oahB1 PRO 279 HG3 -0.03 0.08 0.03 -0.04 2.03 2.07 1oahB1 PRO 279 HD2 -0.08 0.04 0.21 -0.04 3.68 3.81 1oahB1 PRO 279 HD3 -0.04 0.25 0.32 -0.04 3.65 4.14 1oahB1 GLY 280 H -0.08 0.66 -0.14 -0.55 8.43 8.32 1oahB1 GLY 280 HA2 -0.06 0.09 0.56 -0.51 4.01 4.09 1oahB1 GLY 280 HA3 -0.07 0.01 0.29 -0.51 4.01 3.73 1oahB1 PRO 281 HA -0.01 0.14 -0.01 -0.51 4.44 4.04 1oahB1 PRO 281 HB2 -0.05 0.03 -0.06 -0.04 2.28 2.16 1oahB1 PRO 281 HB3 -0.05 0.04 0.17 -0.04 2.02 2.14 1oahB1 PRO 281 HG2 -0.06 -0.03 0.07 -0.04 2.03 1.97 1oahB1 PRO 281 HG3 -0.06 0.03 0.12 -0.04 2.03 2.09 1oahB1 PRO 281 HD2 -0.06 0.03 0.14 -0.04 3.68 3.75 1oahB1 PRO 281 HD3 -0.06 0.06 0.21 -0.04 3.65 3.82 1oahB1 PHE 282 H 0.19 0.48 0.12 -0.55 8.34 8.58 1oahB1 PHE 282 HA -0.03 -0.09 0.40 -0.75 4.62 4.15 1oahB1 PHE 282 HB2 0.07 0.19 0.00 -0.04 3.15 3.37 1oahB1 PHE 282 HB3 -0.05 -0.04 0.03 -0.04 3.06 2.95 1oahB1 PHE 282 HD2 -0.17 0.11 -0.24 -0.04 7.28 6.94 1oahB1 PHE 282 HE2 0.14 -0.03 -0.03 -0.04 7.38 7.41 1oahB1 PHE 282 HZ 0.29 -0.03 0.04 -0.04 7.32 7.58 1oahB1 VAL 283 H -0.97 0.14 0.11 -0.55 8.24 6.98 1oahB1 VAL 283 HA -0.22 0.27 0.80 -0.75 4.13 4.22 1oahB1 VAL 283 HB -0.24 -0.07 0.07 -0.04 2.12 1.84 1oahB1 VAL 283 HG13 -0.16 -0.02 -0.32 -0.04 0.97 0.43 1oahB1 VAL 283 HG23 -0.15 0.06 -0.28 -0.04 0.95 0.54 1oahB1 ASP 284 H -0.14 0.67 0.31 -0.55 8.40 8.69 1oahB1 ASP 284 HA 0.06 0.07 0.71 -0.75 4.63 4.72 1oahB1 ASP 284 HB2 0.05 0.04 0.06 -0.04 2.71 2.83 1oahB1 ASP 284 HB3 0.04 -0.00 -0.01 -0.04 2.70 2.69 1oahB1 TRP 285 H -0.14 0.33 0.14 -0.55 7.97 7.75 1oahB1 TRP 285 HA -0.01 0.10 0.24 -0.75 4.62 4.20 1oahB1 TRP 285 HB2 0.10 0.10 0.09 -0.04 3.23 3.48 1oahB1 TRP 285 HB3 0.10 0.06 -0.19 -0.04 3.23 3.16 1oahB1 TRP 285 HD1 0.01 0.21 -0.42 -0.04 7.22 6.98 1oahB1 TRP 285 HE1 -0.06 0.25 -0.26 -0.04 10.20 10.09 1oahB1 TRP 285 HE3 -0.81 -0.10 -0.32 -0.04 7.59 6.32 1oahB1 TRP 285 HZ2 0.33 0.22 0.01 -0.04 7.44 7.96 1oahB1 TRP 285 HZ3 -0.53 -0.06 -0.41 -0.04 7.13 6.10 1oahB1 TRP 285 HH2 0.18 0.04 -0.10 -0.04 7.19 7.26 1oahB1 VAL 286 H 0.13 0.22 0.06 -0.55 8.24 8.11 1oahB1 VAL 286 HA -0.30 0.19 0.68 -0.75 4.13 3.95 1oahB1 VAL 286 HB 0.02 -0.01 0.06 -0.04 2.12 2.15 1oahB1 VAL 286 HG13 -0.04 0.05 -0.34 -0.04 0.97 0.60 1oahB1 VAL 286 HG23 -0.06 -0.01 -0.14 -0.04 0.95 0.69 1oahB1 HIS 287 H -0.28 0.62 0.14 -0.55 8.41 8.35 1oahB1 HIS 287 HA 0.27 0.25 0.33 -0.75 4.63 4.72 1oahB1 HIS 287 HB2 -0.12 0.14 0.13 -0.04 3.26 3.38 1oahB1 HIS 287 HB3 -0.03 -0.33 0.15 -0.04 3.20 2.95 1oahB1 HIS 287 HD2 0.28 0.17 -0.02 -0.04 6.97 7.36 1oahB1 HIS 287 HE1 -0.91 0.04 0.01 -0.04 7.75 6.85 1oahB1 ALA 288 H -0.18 0.44 0.04 -0.55 8.40 8.16 1oahB1 ALA 288 HA -0.02 0.13 0.30 -0.75 4.34 3.99 1oahB1 ALA 288 HB3 -0.08 0.01 -0.07 -0.04 1.41 1.22 1oahB1 ALA 289 H 0.05 -0.08 -0.38 -0.55 8.40 7.44 1oahB1 ALA 289 HA -0.31 0.29 0.87 -0.75 4.34 4.44 1oahB1 ALA 289 HB3 -1.10 -0.02 -0.01 -0.04 1.41 0.25 1oahB1 SER 290 H 0.16 -0.03 0.01 -0.55 8.46 8.05 1oahB1 SER 290 HA -0.04 0.18 0.45 -0.75 4.49 4.32 1oahB1 SER 290 HB2 -0.06 0.01 0.09 -0.04 3.95 3.95 1oahB1 SER 290 HB3 0.02 0.04 0.16 -0.04 3.93 4.11 1oahB1 LYS 291 H 0.05 0.32 -0.28 -0.55 8.42 7.96 1oahB1 LYS 291 HA -0.01 0.23 0.13 -0.75 4.32 3.91 1oahB1 LYS 291 HB2 -0.03 0.17 0.02 -0.04 1.87 1.99 1oahB1 LYS 291 HB3 -0.03 -0.09 0.11 -0.04 1.79 1.74 1oahB1 LYS 291 HG2 -0.02 0.10 -0.46 -0.04 1.46 1.03 1oahB1 LYS 291 HG3 -0.01 -0.06 -0.13 -0.04 1.46 1.22 1oahB1 LYS 291 HD2 -0.01 0.21 -0.15 -0.04 1.69 1.70 1oahB1 LYS 291 HD3 -0.02 0.10 -0.14 -0.04 1.68 1.57 1oahB1 LYS 291 HE2 -0.01 -0.06 -0.08 -0.04 2.99 2.79 1oahB1 LYS 291 HE3 0.00 -0.00 -0.08 -0.04 2.99 2.87 1oahB1 VAL 292 H -0.02 -0.08 -0.33 -0.55 8.24 7.26 1oahB1 VAL 292 HA -0.11 0.20 0.63 -0.75 4.13 4.10 1oahB1 VAL 292 HB -0.12 -0.12 0.02 -0.04 2.12 1.87 1oahB1 VAL 292 HG13 -0.17 0.00 -0.17 -0.04 0.97 0.59 1oahB1 VAL 292 HG23 -0.14 -0.00 -0.05 -0.04 0.95 0.72 1oahB1 PRO 293 HA -0.27 0.07 0.58 -0.51 4.44 4.31 1oahB1 PRO 293 HB2 -0.15 0.06 0.06 -0.04 2.28 2.22 1oahB1 PRO 293 HB3 -0.15 0.01 0.02 -0.04 2.02 1.87 1oahB1 PRO 293 HG2 -0.10 0.02 0.08 -0.04 2.03 1.99 1oahB1 PRO 293 HG3 -0.10 0.06 0.06 -0.04 2.03 2.01 1oahB1 PRO 293 HD2 -0.12 0.05 0.17 -0.04 3.68 3.74 1oahB1 PRO 293 HD3 -0.10 0.23 0.28 -0.04 3.65 4.02 1oahB1 MET 294 H -0.65 0.74 0.42 -0.55 8.47 8.43 1oahB1 MET 294 HA -0.36 0.16 0.73 -0.75 4.52 4.29 1oahB1 MET 294 HB2 -2.37 -0.05 -0.05 -0.04 2.15 -0.37 1oahB1 MET 294 HB3 -0.81 0.02 0.01 -0.04 2.03 1.21 1oahB1 MET 294 HG2 -0.91 0.19 0.10 -0.04 2.63 1.97 1oahB1 MET 294 HG3 -1.09 0.00 -0.05 -0.04 2.56 1.38 1oahB1 MET 294 HE3 0.02 0.02 -0.04 -0.04 2.10 2.05 1oahB1 ILE 295 H -0.23 0.23 0.18 -0.55 8.25 7.88 1oahB1 ILE 295 HA -0.20 0.07 0.86 -0.75 4.18 4.16 1oahB1 ILE 295 HB -0.10 -0.02 0.10 -0.04 1.89 1.83 1oahB1 ILE 295 HG12 -0.14 0.04 -0.20 -0.04 1.49 1.15 1oahB1 ILE 295 HG13 -0.10 0.01 -0.06 -0.04 1.21 1.02 1oahB1 ILE 295 HG23 -0.26 -0.02 -0.26 -0.04 0.93 0.35 1oahB1 ILE 295 HD13 -0.57 0.02 -0.08 -0.04 0.88 0.22 1oahB1 LYS 296 H -0.12 0.16 0.08 -0.55 8.42 7.99 1oahB1 LYS 296 HA -0.07 0.16 0.85 -0.75 4.32 4.51 1oahB1 LYS 296 HB2 -0.40 -0.00 -0.02 -0.04 1.87 1.40 1oahB1 LYS 296 HB3 -0.25 -0.01 0.08 -0.04 1.79 1.57 1oahB1 LYS 296 HG2 -0.54 -0.04 -0.11 -0.04 1.46 0.72 1oahB1 LYS 296 HG3 -0.54 0.16 -0.34 -0.04 1.46 0.70 1oahB1 LYS 296 HD2 -0.53 0.00 0.03 -0.04 1.69 1.15 1oahB1 LYS 296 HD3 -1.23 -0.04 -0.06 -0.04 1.68 0.31 1oahB1 LYS 296 HE2 -3.15 -0.03 -0.05 -0.04 2.99 -0.27 1oahB1 LYS 296 HE3 -2.82 -0.04 -0.03 -0.04 2.99 0.05 1oahB1 MET 297 H -0.19 0.16 0.07 -0.55 8.47 7.96 1oahB1 MET 297 HA -0.15 0.15 0.77 -0.75 4.52 4.53 1oahB1 MET 297 HB2 -0.11 -0.05 -0.16 -0.04 2.15 1.78 1oahB1 MET 297 HB3 -0.09 0.01 -0.21 -0.04 2.03 1.70 1oahB1 MET 297 HG2 -0.05 -0.01 -0.19 -0.04 2.63 2.35 1oahB1 MET 297 HG3 0.02 0.14 -0.04 -0.04 2.56 2.65 1oahB1 MET 297 HE3 0.15 0.01 -0.17 -0.04 2.10 2.05 1oahB1 GLN 298 H -0.25 0.18 0.13 -0.55 8.47 7.99 1oahB1 GLN 298 HA -0.35 0.16 0.80 -0.75 4.36 4.21 1oahB1 GLN 298 HB2 -0.46 -0.05 0.11 -0.04 2.15 1.71 1oahB1 GLN 298 HB3 -1.13 0.06 -0.01 -0.04 2.02 0.90 1oahB1 GLN 298 HG2 -0.09 0.01 -0.05 -0.04 2.40 2.23 1oahB1 GLN 298 HG3 -0.39 0.09 -0.10 -0.04 2.39 1.96 1oahB1 GLN 298 HE21 -0.36 0.01 -0.09 -0.04 6.97 6.49 1oahB1 GLN 298 HE22 -0.17 -0.01 -0.10 -0.04 7.69 7.37 1oahB1 HIS 299 H -0.15 0.21 0.01 -0.55 8.41 7.94 1oahB1 HIS 299 HA 0.08 0.16 0.07 -0.75 4.63 4.18 1oahB1 HIS 299 HB2 0.12 -0.16 0.13 -0.04 3.26 3.31 1oahB1 HIS 299 HB3 0.14 0.10 0.13 -0.04 3.20 3.53 1oahB1 HIS 299 HD2 0.17 0.04 0.04 -0.04 6.97 7.17 1oahB1 HIS 299 HE1 0.23 0.04 0.01 -0.04 7.75 7.99 1oahB1 PRO 300 HA 0.04 0.01 0.47 -0.51 4.44 4.45 1oahB1 PRO 300 HB2 -0.47 -0.07 0.19 -0.04 2.28 1.88 1oahB1 PRO 300 HB3 -0.22 0.03 0.10 -0.04 2.02 1.89 1oahB1 PRO 300 HG2 -0.68 0.24 0.04 -0.04 2.03 1.58 1oahB1 PRO 300 HG3 -0.31 0.02 -0.10 -0.04 2.03 1.60 1oahB1 PRO 300 HD2 -0.07 0.04 -0.24 -0.04 3.68 3.37 1oahB1 PRO 300 HD3 -0.08 0.06 -0.63 -0.04 3.65 2.96 1oahB1 GLU 301 H 0.15 0.55 -0.45 -0.55 8.60 8.30 1oahB1 GLU 301 HA 0.12 -0.06 0.31 -0.75 4.29 3.91 1oahB1 GLU 301 HB2 0.13 0.23 0.17 -0.04 2.09 2.57 1oahB1 GLU 301 HB3 -0.05 -0.04 -0.01 -0.04 1.99 1.85 1oahB1 GLU 301 HG2 0.10 0.04 0.01 -0.04 2.34 2.46 1oahB1 GLU 301 HG3 0.23 -0.17 0.02 -0.04 2.34 2.38 1oahB1 TYR 302 H 0.15 0.61 0.09 -0.55 8.29 8.59 1oahB1 TYR 302 HA -0.00 0.01 0.37 -0.75 4.56 4.18 1oahB1 TYR 302 HB2 -0.05 0.02 0.06 -0.04 3.06 3.05 1oahB1 TYR 302 HB3 -0.10 0.04 0.10 -0.04 2.98 2.97 1oahB1 TYR 302 HD2 -0.51 -0.01 -0.07 -0.04 7.15 6.52 1oahB1 TYR 302 HE2 -0.63 0.01 -0.08 -0.04 6.85 6.11 1oahB1 GLU 303 H -0.09 0.12 -0.17 -0.55 8.60 7.92 1oahB1 GLU 303 HA -0.85 0.02 0.28 -0.75 4.29 2.99 1oahB1 GLU 303 HB2 -0.08 0.05 0.09 -0.04 2.09 2.11 1oahB1 GLU 303 HB3 -0.00 0.23 0.12 -0.04 1.99 2.30 1oahB1 GLU 303 HG2 0.07 0.11 0.02 -0.04 2.34 2.49 1oahB1 GLU 303 HG3 -0.60 -0.04 -0.00 -0.04 2.34 1.66 1oahB1 THR 304 H -0.09 0.43 -0.35 -0.55 8.28 7.71 1oahB1 THR 304 HA 0.06 0.06 0.39 -0.75 4.39 4.14 1oahB1 THR 304 HB 0.06 0.05 0.12 -0.04 4.32 4.51 1oahB1 THR 304 HG23 0.11 -0.05 -0.17 -0.04 1.22 1.07 1oahB1 PHE 305 H 0.08 0.66 0.03 -0.55 8.34 8.56 1oahB1 PHE 305 HA -0.09 0.05 0.35 -0.75 4.62 4.18 1oahB1 PHE 305 HB2 -0.31 -0.11 0.09 -0.04 3.15 2.78 1oahB1 PHE 305 HB3 -0.25 0.32 0.18 -0.04 3.06 3.28 1oahB1 PHE 305 HD2 -0.20 0.05 0.01 -0.04 7.28 7.10 1oahB1 PHE 305 HE2 -0.02 0.01 -0.17 -0.04 7.38 7.16 1oahB1 PHE 305 HZ -0.02 0.21 0.07 -0.04 7.32 7.53 1oahB1 GLN 306 H -0.44 0.60 -0.18 -0.55 8.47 7.90 1oahB1 GLN 306 HA -1.12 -0.01 0.20 -0.75 4.36 2.68 1oahB1 GLN 306 HB2 -0.59 -0.01 0.02 -0.04 2.15 1.53 1oahB1 GLN 306 HB3 -0.93 -0.03 0.06 -0.04 2.02 1.08 1oahB1 GLN 306 HG2 -1.81 -0.08 -0.08 -0.04 2.40 0.39 1oahB1 GLN 306 HG3 -0.91 0.17 0.04 -0.04 2.39 1.65 1oahB1 GLN 306 HE21 -0.06 -0.10 -0.07 -0.04 6.97 6.70 1oahB1 GLN 306 HE22 -0.33 0.46 0.04 -0.04 7.69 7.82 1oahB1 ASP 307 H -0.31 0.26 -0.41 -0.55 8.40 7.39 1oahB1 ASP 307 HA -0.20 0.23 0.92 -0.75 4.63 4.82 1oahB1 ASP 307 HB2 -0.09 -0.02 0.16 -0.04 2.71 2.72 1oahB1 ASP 307 HB3 -0.12 -0.01 -0.06 -0.04 2.70 2.47 1oahB1 GLY 308 H -0.32 0.47 -0.17 -0.55 8.43 7.87 1oahB1 GLY 308 HA2 -0.09 0.07 0.78 -0.51 4.01 4.26 1oahB1 GLY 308 HA3 -0.11 0.20 0.51 -0.51 4.01 4.09 1oahB1 PRO 309 HA -0.12 0.10 0.37 -0.51 4.44 4.28 1oahB1 PRO 309 HB2 -0.21 0.03 0.07 -0.04 2.28 2.13 1oahB1 PRO 309 HB3 -0.14 0.04 0.10 -0.04 2.02 1.98 1oahB1 PRO 309 HG2 -0.08 0.05 0.13 -0.04 2.03 2.09 1oahB1 PRO 309 HG3 -0.07 0.03 0.13 -0.04 2.03 2.09 1oahB1 PRO 309 HD2 -0.08 0.29 0.31 -0.04 3.68 4.15 1oahB1 PRO 309 HD3 -0.07 0.02 0.34 -0.04 3.65 3.90 1oahB1 HIS 310 H 0.00 0.15 -0.15 -0.55 8.41 7.87 1oahB1 HIS 310 HA -0.00 0.16 0.75 -0.75 4.63 4.79 1oahB1 HIS 310 HB2 0.07 0.01 0.09 -0.04 3.26 3.40 1oahB1 HIS 310 HB3 0.14 -0.00 -0.10 -0.04 3.20 3.19 1oahB1 HIS 310 HD2 0.12 -0.00 -0.03 -0.04 6.97 7.02 1oahB1 HIS 310 HE1 0.12 0.01 -0.03 -0.04 7.75 7.81 1oahB1 GLY 311 H -0.26 0.12 -0.01 -0.55 8.43 7.73 1oahB1 GLY 311 HA2 -0.56 0.15 0.41 -0.51 4.01 3.49 1oahB1 GLY 311 HA3 -1.21 0.22 0.30 -0.51 4.01 2.81 1oahB1 ALA 312 H -0.24 0.62 -0.19 -0.55 8.40 8.04 1oahB1 ALA 312 HA -0.15 0.11 0.45 -0.75 4.34 3.99 1oahB1 ALA 312 HB3 -0.11 -0.02 -0.03 -0.04 1.41 1.20 1oahB1 ALA 313 H -0.09 0.23 -0.71 -0.55 8.40 7.28 1oahB1 ALA 313 HA -0.04 0.12 0.63 -0.75 4.34 4.30 1oahB1 ALA 313 HB3 -0.04 0.00 0.12 -0.04 1.41 1.45 1oahB1 GLY 314 H -0.05 0.50 -0.33 -0.55 8.43 8.00 1oahB1 GLY 314 HA2 0.01 0.01 0.25 -0.51 4.01 3.77 1oahB1 GLY 314 HA3 0.01 0.05 0.56 -0.51 4.01 4.12 1oahB1 VAL 315 H 0.05 0.45 -0.05 -0.55 8.24 8.15 1oahB1 VAL 315 HA 0.10 0.05 0.63 -0.75 4.13 4.17 1oahB1 VAL 315 HB 0.24 -0.02 -0.13 -0.04 2.12 2.17 1oahB1 VAL 315 HG13 0.17 -0.01 -0.13 -0.04 0.97 0.97 1oahB1 VAL 315 HG23 0.14 0.01 -0.05 -0.04 0.95 1.01 1oahB1 SER 316 H 0.10 0.09 0.12 -0.55 8.46 8.22 1oahB1 SER 316 HA 0.23 0.27 0.78 -0.75 4.49 5.01 1oahB1 SER 316 HB2 0.05 -0.01 -0.24 -0.04 3.95 3.71 1oahB1 SER 316 HB3 0.08 0.17 -0.07 -0.04 3.93 4.06 1oahB1 CYS 317 H -0.15 0.21 0.13 -0.55 8.50 8.14 1oahB1 CYS 317 HA -0.25 0.06 0.37 -0.75 4.58 4.01 1oahB1 CYS 317 HB2 -0.15 0.13 0.12 -0.04 2.97 3.03 1oahB1 CYS 317 HB3 -0.26 0.01 0.07 -0.04 2.97 2.74 1oahB1 ALA 318 H -0.04 0.31 -0.16 -0.55 8.40 7.96 1oahB1 ALA 318 HA -0.05 0.05 0.31 -0.75 4.34 3.89 1oahB1 ALA 318 HB3 -0.06 0.05 0.06 -0.04 1.41 1.42 1oahB1 ASP 319 H -0.01 0.15 -0.41 -0.55 8.40 7.59 1oahB1 ASP 319 HA -0.04 0.06 0.32 -0.75 4.63 4.21 1oahB1 ASP 319 HB2 0.04 0.15 0.09 -0.04 2.71 2.95 1oahB1 ASP 319 HB3 0.04 0.03 0.01 -0.04 2.70 2.74 1oahB1 CYS 320 H -0.04 0.29 -0.25 -0.55 8.50 7.96 1oahB1 CYS 320 HA -0.10 0.28 0.82 -0.75 4.58 4.84 1oahB1 CYS 320 HB2 -0.17 0.04 0.05 -0.04 2.97 2.85 1oahB1 CYS 320 HB3 -0.28 -0.07 -0.01 -0.04 2.97 2.57 1oahB1 HIS 321 H -0.00 0.48 0.08 -0.55 8.41 8.43 1oahB1 HIS 321 HA -0.13 0.17 0.82 -0.75 4.63 4.74 1oahB1 HIS 321 HB2 -0.13 0.05 -0.02 -0.04 3.26 3.12 1oahB1 HIS 321 HB3 -0.13 -0.04 0.08 -0.04 3.20 3.07 1oahB1 HIS 321 HD2 -0.15 0.04 0.06 -0.04 6.97 6.88 1oahB1 HIS 321 HE1 -0.04 -0.05 -0.01 -0.04 7.75 7.60 1oahB1 MET 322 H -0.07 0.48 -0.18 -0.55 8.47 8.16 1oahB1 MET 322 HA -0.05 0.23 0.74 -0.75 4.52 4.68 1oahB1 MET 322 HB2 -0.13 -0.10 0.14 -0.04 2.15 2.03 1oahB1 MET 322 HB3 -0.17 0.01 0.12 -0.04 2.03 1.95 1oahB1 MET 322 HG2 -0.09 0.17 -0.14 -0.04 2.63 2.53 1oahB1 MET 322 HG3 -0.05 -0.16 -0.43 -0.04 2.56 1.88 1oahB1 MET 322 HE3 -0.62 0.03 -0.08 -0.04 2.10 1.38 1oahB1 GLN 323 H -0.08 0.09 -0.24 -0.55 8.47 7.70 1oahB1 GLN 323 HA -0.16 0.10 0.36 -0.75 4.36 3.91 1oahB1 GLN 323 HB2 0.00 0.04 0.03 -0.04 2.15 2.18 1oahB1 GLN 323 HB3 -0.05 0.03 0.07 -0.04 2.02 2.04 1oahB1 GLN 323 HG2 0.02 -0.08 -0.10 -0.04 2.40 2.20 1oahB1 GLN 323 HG3 0.05 0.12 -0.46 -0.04 2.39 2.05 1oahB1 GLN 323 HE21 0.05 -0.11 -0.05 -0.04 6.97 6.82 1oahB1 GLN 323 HE22 0.06 0.09 -0.12 -0.04 7.69 7.68 1oahB1 TYR 324 H -0.06 0.09 0.17 -0.55 8.29 7.94 1oahB1 TYR 324 HA 0.06 0.27 0.74 -0.75 4.56 4.89 1oahB1 TYR 324 HB2 0.04 -0.05 0.10 -0.04 3.06 3.11 1oahB1 TYR 324 HB3 0.05 -0.00 -0.03 -0.04 2.98 2.95 1oahB1 TYR 324 HD2 0.05 0.02 -0.11 -0.04 7.15 7.06 1oahB1 TYR 324 HE2 0.04 -0.02 -0.05 -0.04 6.85 6.79 1oahB1 VAL 325 H 0.18 0.65 0.35 -0.55 8.24 8.87 1oahB1 VAL 325 HA 0.11 0.16 0.85 -0.75 4.13 4.49 1oahB1 VAL 325 HB 0.10 -0.03 -0.06 -0.04 2.12 2.09 1oahB1 VAL 325 HG13 0.11 0.03 -0.26 -0.04 0.97 0.81 1oahB1 VAL 325 HG23 0.12 0.01 -0.12 -0.04 0.95 0.92 1oahB1 ARG 326 H 0.08 0.18 0.08 -0.55 8.46 8.24 1oahB1 ARG 326 HA 0.07 0.33 0.89 -0.75 4.34 4.88 1oahB1 ARG 326 HB2 0.06 -0.00 -0.03 -0.04 1.90 1.89 1oahB1 ARG 326 HB3 0.05 -0.02 0.04 -0.04 1.80 1.82 1oahB1 ARG 326 HG2 0.04 -0.05 -0.26 -0.04 1.67 1.36 1oahB1 ARG 326 HG3 0.05 0.00 -0.33 -0.04 1.67 1.35 1oahB1 ARG 326 HD2 0.03 -0.02 -0.11 -0.04 3.22 3.08 1oahB1 ARG 326 HD3 0.03 0.02 -0.14 -0.04 3.22 3.09 1oahB1 GLU 327 H 0.06 0.77 0.22 -0.55 8.60 9.11 1oahB1 GLU 327 HA 0.04 0.09 0.91 -0.75 4.29 4.57 1oahB1 GLU 327 HB2 0.06 0.04 0.02 -0.04 2.09 2.17 1oahB1 GLU 327 HB3 0.04 0.01 -0.05 -0.04 1.99 1.96 1oahB1 GLU 327 HG2 0.05 0.05 -0.11 -0.04 2.34 2.29 1oahB1 GLU 327 HG3 0.07 -0.10 -0.61 -0.04 2.34 1.66 1oahB1 ASP 328 H 0.03 0.15 0.11 -0.55 8.40 8.14 1oahB1 ASP 328 HA 0.02 0.01 0.37 -0.75 4.63 4.28 1oahB1 ASP 328 HB2 0.03 0.13 0.07 -0.04 2.71 2.90 1oahB1 ASP 328 HB3 0.02 0.03 0.09 -0.04 2.70 2.80 1oahB1 GLY 329 H 0.02 0.06 -0.02 -0.55 8.43 7.95 1oahB1 GLY 329 HA2 0.02 -0.01 0.30 -0.51 4.01 3.81 1oahB1 GLY 329 HA3 0.02 0.15 0.50 -0.51 4.01 4.16 1oahB1 LYS 330 H 0.04 0.17 -0.55 -0.55 8.42 7.52 1oahB1 LYS 330 HA 0.03 0.03 0.29 -0.75 4.32 3.92 1oahB1 LYS 330 HB2 0.04 -0.10 0.14 -0.04 1.87 1.91 1oahB1 LYS 330 HB3 0.03 0.26 -0.37 -0.04 1.79 1.67 1oahB1 LYS 330 HG2 0.04 0.08 -0.23 -0.04 1.46 1.31 1oahB1 LYS 330 HG3 0.06 -0.02 -0.57 -0.04 1.46 0.89 1oahB1 LYS 330 HD2 0.04 -0.01 -0.06 -0.04 1.69 1.63 1oahB1 LYS 330 HD3 0.04 0.01 -0.09 -0.04 1.68 1.60 1oahB1 LYS 330 HE2 0.07 -0.05 -0.10 -0.04 2.99 2.87 1oahB1 LYS 330 HE3 0.08 0.03 -0.28 -0.04 2.99 2.77 1oahB1 LYS 331 H 0.04 0.17 0.11 -0.55 8.42 8.19 1oahB1 LYS 331 HA 0.09 0.27 0.61 -0.75 4.32 4.53 1oahB1 LYS 331 HB2 0.04 -0.04 0.01 -0.04 1.87 1.83 1oahB1 LYS 331 HB3 0.03 -0.00 0.18 -0.04 1.79 1.95 1oahB1 LYS 331 HG2 0.08 0.03 -0.27 -0.04 1.46 1.26 1oahB1 LYS 331 HG3 0.10 -0.01 -0.16 -0.04 1.46 1.35 1oahB1 LYS 331 HD2 -0.19 0.00 -0.06 -0.04 1.69 1.40 1oahB1 LYS 331 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.54 1oahB1 LYS 331 HE2 -0.05 -0.01 0.03 -0.04 2.99 2.91 1oahB1 LYS 331 HE3 -0.18 0.01 -0.03 -0.04 2.99 2.75 1oahB1 ILE 332 H 0.13 0.57 0.41 -0.55 8.25 8.81 1oahB1 ILE 332 HA 0.17 0.21 0.96 -0.75 4.18 4.76 1oahB1 ILE 332 HB 0.14 0.02 -0.03 -0.04 1.89 1.99 1oahB1 ILE 332 HG12 0.11 0.04 0.00 -0.04 1.49 1.60 1oahB1 ILE 332 HG13 0.14 -0.07 -0.24 -0.04 1.21 1.00 1oahB1 ILE 332 HG23 0.10 0.00 -0.20 -0.04 0.93 0.79 1oahB1 ILE 332 HD13 0.12 0.00 -0.22 -0.04 0.88 0.73 1oahB1 SER 333 H 0.22 0.13 0.10 -0.55 8.46 8.37 1oahB1 SER 333 HA -0.00 0.16 0.64 -0.75 4.49 4.54 1oahB1 SER 333 HB2 0.25 -0.08 0.09 -0.04 3.95 4.17 1oahB1 SER 333 HB3 -0.05 0.16 -0.04 -0.04 3.93 3.95 1oahB1 SER 334 H 0.03 0.68 0.04 -0.55 8.46 8.67 1oahB1 SER 334 HA 0.20 -0.06 0.36 -0.75 4.49 4.23 1oahB1 SER 334 HB2 0.14 -0.04 0.01 -0.04 3.95 4.01 1oahB1 SER 334 HB3 0.06 0.15 0.02 -0.04 3.93 4.12 1oahB1 HIS 335 H 0.32 0.06 0.07 -0.55 8.41 8.32 1oahB1 HIS 335 HA 0.15 0.26 0.76 -0.75 4.63 5.05 1oahB1 HIS 335 HB2 0.17 -0.03 0.05 -0.04 3.26 3.41 1oahB1 HIS 335 HB3 0.37 -0.05 0.14 -0.04 3.20 3.62 1oahB1 HIS 335 HD2 0.02 -0.04 -0.03 -0.04 6.97 6.87 1oahB1 HIS 335 HE1 0.07 -0.06 -0.03 -0.04 7.75 7.69 1oahB1 TRP 336 H 0.33 0.03 -0.34 -0.55 7.97 7.44 1oahB1 TRP 336 HA -0.04 0.10 0.58 -0.75 4.62 4.51 1oahB1 TRP 336 HB2 0.01 0.00 0.06 -0.04 3.23 3.26 1oahB1 TRP 336 HB3 0.00 -0.02 0.11 -0.04 3.23 3.28 1oahB1 TRP 336 HD1 -0.08 -0.00 -0.26 -0.04 7.22 6.84 1oahB1 TRP 336 HE1 -0.04 0.09 -0.09 -0.04 10.20 10.12 1oahB1 TRP 336 HE3 0.00 -0.02 -0.03 -0.04 7.59 7.50 1oahB1 TRP 336 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.36 1oahB1 TRP 336 HZ3 -0.00 -0.04 -0.04 -0.04 7.13 7.01 1oahB1 TRP 336 HH2 -0.01 -0.01 -0.04 -0.04 7.19 7.09 1oahB1 MET 337 H 0.07 0.20 0.08 -0.55 8.47 8.27 1oahB1 MET 337 HA -0.07 0.25 0.73 -0.75 4.52 4.68 1oahB1 MET 337 HB2 -0.26 -0.08 0.19 -0.04 2.15 1.96 1oahB1 MET 337 HB3 -0.09 -0.01 0.02 -0.04 2.03 1.90 1oahB1 MET 337 HG2 0.03 0.10 -0.25 -0.04 2.63 2.46 1oahB1 MET 337 HG3 0.11 0.13 -0.24 -0.04 2.56 2.51 1oahB1 MET 337 HE3 0.17 0.01 -0.05 -0.04 2.10 2.18 1oahB1 THR 338 H -0.19 0.37 0.15 -0.55 8.28 8.06 1oahB1 THR 338 HA -0.16 0.15 0.64 -0.75 4.39 4.26 1oahB1 THR 338 HB -0.40 0.04 -0.54 -0.04 4.32 3.38 1oahB1 THR 338 HG23 -1.34 0.06 -0.27 -0.04 1.22 -0.36 1oahB1 SER 339 H -0.19 0.14 0.07 -0.55 8.46 7.94 1oahB1 SER 339 HA -0.06 0.22 0.62 -0.75 4.49 4.52 1oahB1 SER 339 HB2 -0.05 0.08 0.07 -0.04 3.95 4.01 1oahB1 SER 339 HB3 -0.11 0.03 0.09 -0.04 3.93 3.90 1oahB1 PRO 340 HA -0.25 0.11 0.49 -0.51 4.44 4.28 1oahB1 PRO 340 HB2 -0.22 -0.01 -0.02 -0.04 2.28 1.98 1oahB1 PRO 340 HB3 -0.23 0.07 0.11 -0.04 2.02 1.93 1oahB1 PRO 340 HG2 -0.42 0.00 0.03 -0.04 2.03 1.60 1oahB1 PRO 340 HG3 -0.53 0.21 0.05 -0.04 2.03 1.71 1oahB1 PRO 340 HD2 -0.14 0.02 0.21 -0.04 3.68 3.73 1oahB1 PRO 340 HD3 -0.08 0.34 0.36 -0.04 3.65 4.23 1oahB1 MET 341 H -0.14 0.08 -0.37 -0.55 8.47 7.49 1oahB1 MET 341 HA -0.11 0.15 0.39 -0.75 4.52 4.20 1oahB1 MET 341 HB2 -0.07 -0.04 -0.02 -0.04 2.15 1.98 1oahB1 MET 341 HB3 -0.06 0.01 0.10 -0.04 2.03 2.04 1oahB1 MET 341 HG2 -0.17 -0.02 -0.02 -0.04 2.63 2.38 1oahB1 MET 341 HG3 -0.09 -0.01 0.01 -0.04 2.56 2.43 1oahB1 MET 341 HE3 -0.06 0.00 0.07 -0.04 2.10 2.07 1oahB1 LYS 342 H -0.16 0.39 -0.59 -0.55 8.42 7.51 1oahB1 LYS 342 HA -0.04 0.09 0.41 -0.75 4.32 4.02 1oahB1 LYS 342 HB2 -0.26 0.12 0.03 -0.04 1.87 1.73 1oahB1 LYS 342 HB3 -0.01 -0.02 -0.00 -0.04 1.79 1.71 1oahB1 LYS 342 HG2 -0.03 0.00 -0.10 -0.04 1.46 1.29 1oahB1 LYS 342 HG3 -0.13 -0.09 -0.06 -0.04 1.46 1.15 1oahB1 LYS 342 HD2 -0.35 0.05 -0.02 -0.04 1.69 1.34 1oahB1 LYS 342 HD3 0.10 -0.01 -0.02 -0.04 1.68 1.71 1oahB1 LYS 342 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1oahB1 LYS 342 HE3 -0.06 -0.11 -0.01 -0.04 2.99 2.76 1oahB1 ASP 343 H -0.09 0.31 -0.29 -0.55 8.40 7.78 1oahB1 ASP 343 HA 0.02 0.21 0.70 -0.75 4.63 4.80 1oahB1 ASP 343 HB2 -0.02 0.09 0.06 -0.04 2.71 2.79 1oahB1 ASP 343 HB3 -0.05 0.09 0.23 -0.04 2.70 2.93 1oahB1 PRO 344 HA -0.01 0.13 0.27 -0.51 4.44 4.32 1oahB1 PRO 344 HB2 0.01 -0.01 0.01 -0.04 2.28 2.25 1oahB1 PRO 344 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1oahB1 PRO 344 HG2 0.02 0.03 0.11 -0.04 2.03 2.15 1oahB1 PRO 344 HG3 0.01 0.12 0.11 -0.04 2.03 2.23 1oahB1 PRO 344 HD2 0.03 0.01 0.23 -0.04 3.68 3.91 1oahB1 PRO 344 HD3 0.02 0.48 0.43 -0.04 3.65 4.55 1oahB1 GLU 345 H 0.01 0.08 -0.31 -0.55 8.60 7.84 1oahB1 GLU 345 HA 0.02 0.07 0.71 -0.75 4.29 4.34 1oahB1 GLU 345 HB2 0.03 -0.04 0.02 -0.04 2.09 2.05 1oahB1 GLU 345 HB3 0.03 0.05 0.09 -0.04 1.99 2.12 1oahB1 GLU 345 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.25 1oahB1 GLU 345 HG3 0.03 0.05 0.02 -0.04 2.34 2.39 1oahB1 MET 346 H -0.01 0.48 -0.27 -0.55 8.47 8.12 1oahB1 MET 346 HA -0.04 0.11 0.36 -0.75 4.52 4.20 1oahB1 MET 346 HB2 0.01 0.10 -0.09 -0.04 2.15 2.13 1oahB1 MET 346 HB3 -0.03 -0.06 0.14 -0.04 2.03 2.04 1oahB1 MET 346 HG2 -0.02 0.03 -0.23 -0.04 2.63 2.37 1oahB1 MET 346 HG3 -0.04 -0.01 -0.01 -0.04 2.56 2.46 1oahB1 MET 346 HE3 -0.15 -0.03 -0.14 -0.04 2.10 1.74 1oahB1 ARG 347 H 0.01 0.06 -0.19 -0.55 8.46 7.78 1oahB1 ARG 347 HA 0.03 0.15 0.35 -0.75 4.34 4.12 1oahB1 ARG 347 HB2 0.03 -0.01 0.03 -0.04 1.90 1.92 1oahB1 ARG 347 HB3 0.04 0.08 0.00 -0.04 1.80 1.88 1oahB1 ARG 347 HG2 0.03 -0.13 -0.03 -0.04 1.67 1.50 1oahB1 ARG 347 HG3 0.05 0.04 0.01 -0.04 1.67 1.72 1oahB1 ARG 347 HD2 0.04 0.04 0.01 -0.04 3.22 3.27 1oahB1 ARG 347 HD3 0.04 0.07 -0.02 -0.04 3.22 3.27 1oahB1 ALA 348 H -0.02 0.07 -0.21 -0.55 8.40 7.70 1oahB1 ALA 348 HA 0.00 0.09 0.42 -0.75 4.34 4.10 1oahB1 ALA 348 HB3 -0.08 0.03 0.13 -0.04 1.41 1.45 1oahB1 CYS 349 H 0.02 0.44 -0.51 -0.55 8.50 7.91 1oahB1 CYS 349 HA 0.10 0.20 0.88 -0.75 4.58 5.00 1oahB1 CYS 349 HB2 0.08 0.15 0.03 -0.04 2.97 3.19 1oahB1 CYS 349 HB3 0.17 -0.05 0.07 -0.04 2.97 3.13 1oahB1 ARG 350 H 0.06 0.32 0.00 -0.55 8.46 8.29 1oahB1 ARG 350 HA 0.12 0.02 0.20 -0.75 4.34 3.93 1oahB1 ARG 350 HB2 0.06 0.01 0.12 -0.04 1.90 2.04 1oahB1 ARG 350 HB3 0.06 -0.01 0.11 -0.04 1.80 1.92 1oahB1 ARG 350 HG2 0.09 0.25 0.02 -0.04 1.67 1.99 1oahB1 ARG 350 HG3 0.08 -0.08 -0.04 -0.04 1.67 1.58 1oahB1 ARG 350 HD2 0.05 -0.08 -0.05 -0.04 3.22 3.10 1oahB1 ARG 350 HD3 0.04 -0.04 -0.05 -0.04 3.22 3.13 1oahB1 GLN 351 H 0.06 0.20 -0.50 -0.55 8.47 7.69 1oahB1 GLN 351 HA 0.05 0.13 0.66 -0.75 4.36 4.44 1oahB1 GLN 351 HB2 0.07 -0.01 0.10 -0.04 2.15 2.27 1oahB1 GLN 351 HB3 0.08 0.02 0.05 -0.04 2.02 2.13 1oahB1 GLN 351 HG2 0.05 0.02 -0.29 -0.04 2.40 2.13 1oahB1 GLN 351 HG3 0.10 -0.03 -0.04 -0.04 2.39 2.38 1oahB1 GLN 351 HE21 0.01 0.11 0.20 -0.04 6.97 7.25 1oahB1 GLN 351 HE22 0.06 -0.14 0.09 -0.04 7.69 7.66 1oahB1 CYS 352 H 0.03 0.20 -0.18 -0.55 8.50 8.01 1oahB1 CYS 352 HA -0.06 0.19 0.86 -0.75 4.58 4.82 1oahB1 CYS 352 HB2 -0.12 0.08 0.10 -0.04 2.97 3.00 1oahB1 CYS 352 HB3 -0.25 -0.02 0.02 -0.04 2.97 2.68 1oahB1 HIS 353 H 0.08 0.50 0.20 -0.55 8.41 8.63 1oahB1 HIS 353 HA 0.05 0.17 0.85 -0.75 4.63 4.95 1oahB1 HIS 353 HB2 0.08 0.04 0.06 -0.04 3.26 3.41 1oahB1 HIS 353 HB3 0.08 -0.07 0.10 -0.04 3.20 3.28 1oahB1 HIS 353 HD2 0.12 0.07 0.06 -0.04 6.97 7.18 1oahB1 HIS 353 HE1 0.09 0.01 -0.05 -0.04 7.75 7.76 1oahB1 ALA 354 H 0.04 0.28 -0.39 -0.55 8.40 7.78 1oahB1 ALA 354 HA 0.06 0.18 0.40 -0.75 4.34 4.23 1oahB1 ALA 354 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 1oahB1 ASP 355 H 0.05 0.06 -0.28 -0.55 8.40 7.69 1oahB1 ASP 355 HA 0.01 0.16 0.55 -0.75 4.63 4.60 1oahB1 ASP 355 HB2 -0.02 -0.01 0.14 -0.04 2.71 2.79 1oahB1 ASP 355 HB3 0.01 -0.00 0.04 -0.04 2.70 2.70 1oahB1 LYS 356 H 0.07 0.45 -0.44 -0.55 8.42 7.93 1oahB1 LYS 356 HA -0.05 0.12 0.98 -0.75 4.32 4.61 1oahB1 LYS 356 HB2 0.13 0.11 0.01 -0.04 1.87 2.08 1oahB1 LYS 356 HB3 0.17 -0.06 0.02 -0.04 1.79 1.88 1oahB1 LYS 356 HG2 0.09 -0.10 -0.21 -0.04 1.46 1.19 1oahB1 LYS 356 HG3 0.11 0.01 -0.07 -0.04 1.46 1.46 1oahB1 LYS 356 HD2 -0.50 -0.04 -0.04 -0.04 1.69 1.07 1oahB1 LYS 356 HD3 -0.14 0.13 -0.38 -0.04 1.68 1.24 1oahB1 LYS 356 HE2 -0.08 -0.00 -0.06 -0.04 2.99 2.81 1oahB1 LYS 356 HE3 -0.24 0.01 -0.06 -0.04 2.99 2.67 1oahB1 THR 357 H 0.04 0.06 0.17 -0.55 8.28 8.00 1oahB1 THR 357 HA 0.04 0.22 0.64 -0.75 4.39 4.54 1oahB1 THR 357 HB 0.05 -0.03 0.17 -0.04 4.32 4.46 1oahB1 THR 357 HG23 0.02 0.05 0.06 -0.04 1.22 1.30 1oahB1 GLY 358 H 0.04 0.18 0.20 -0.55 8.43 8.30 1oahB1 GLY 358 HA2 0.03 0.11 0.30 -0.51 4.01 3.94 1oahB1 GLY 358 HA3 0.02 0.20 0.34 -0.51 4.01 4.06 1oahB1 GLU 359 H 0.04 0.09 -0.05 -0.55 8.60 8.13 1oahB1 GLU 359 HA 0.01 0.11 0.40 -0.75 4.29 4.05 1oahB1 GLU 359 HB2 0.03 0.05 0.12 -0.04 2.09 2.24 1oahB1 GLU 359 HB3 0.05 -0.04 0.06 -0.04 1.99 2.02 1oahB1 GLU 359 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 1oahB1 GLU 359 HG3 0.03 0.00 -0.16 -0.04 2.34 2.17 1oahB1 TYR 360 H 0.15 0.04 -0.33 -0.55 8.29 7.61 1oahB1 TYR 360 HA -0.00 0.06 0.39 -0.75 4.56 4.25 1oahB1 TYR 360 HB2 -0.00 -0.03 0.11 -0.04 3.06 3.09 1oahB1 TYR 360 HB3 -0.01 0.13 0.12 -0.04 2.98 3.18 1oahB1 TYR 360 HD2 -0.02 0.01 -0.09 -0.04 7.15 7.01 1oahB1 TYR 360 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.75 1oahB1 LEU 361 H 0.09 0.47 -0.17 -0.55 8.37 8.21 1oahB1 LEU 361 HA -0.16 0.02 0.42 -0.75 4.35 3.88 1oahB1 LEU 361 HB2 -0.01 0.12 0.13 -0.04 1.64 1.83 1oahB1 LEU 361 HB3 -0.07 -0.04 -0.00 -0.04 1.64 1.48 1oahB1 LEU 361 HG 0.14 0.01 -0.03 -0.04 1.64 1.71 1oahB1 LEU 361 HD13 0.07 0.02 -0.13 -0.04 0.93 0.85 1oahB1 LEU 361 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.71 1oahB1 ARG 362 H -0.06 0.69 -0.07 -0.55 8.46 8.47 1oahB1 ARG 362 HA -0.12 -0.02 0.43 -0.75 4.34 3.88 1oahB1 ARG 362 HB2 -0.04 0.11 0.17 -0.04 1.90 2.11 1oahB1 ARG 362 HB3 -0.04 -0.06 0.01 -0.04 1.80 1.67 1oahB1 ARG 362 HG2 -0.07 -0.07 0.02 -0.04 1.67 1.51 1oahB1 ARG 362 HG3 -0.05 0.17 0.01 -0.04 1.67 1.77 1oahB1 ARG 362 HD2 -0.02 0.04 -0.06 -0.04 3.22 3.13 1oahB1 ARG 362 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.08 1oahB1 GLN 363 H -0.11 0.58 -0.17 -0.55 8.47 8.22 1oahB1 GLN 363 HA -0.03 -0.00 0.45 -0.75 4.36 4.03 1oahB1 GLN 363 HB2 -0.16 0.14 0.15 -0.04 2.15 2.24 1oahB1 GLN 363 HB3 -0.04 -0.04 0.03 -0.04 2.02 1.93 1oahB1 GLN 363 HG2 -0.00 -0.04 0.03 -0.04 2.40 2.35 1oahB1 GLN 363 HG3 -0.02 0.14 0.08 -0.04 2.39 2.55 1oahB1 GLN 363 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.92 1oahB1 GLN 363 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 1oahB1 ARG 364 H -0.27 0.46 -0.21 -0.55 8.46 7.89 1oahB1 ARG 364 HA -0.09 0.04 0.55 -0.75 4.34 4.10 1oahB1 ARG 364 HB2 -0.22 0.10 0.14 -0.04 1.90 1.89 1oahB1 ARG 364 HB3 -0.10 -0.04 0.08 -0.04 1.80 1.70 1oahB1 ARG 364 HG2 -1.10 0.24 0.05 -0.04 1.67 0.82 1oahB1 ARG 364 HG3 -0.44 -0.04 0.00 -0.04 1.67 1.16 1oahB1 ARG 364 HD2 -0.30 -0.03 -0.15 -0.04 3.22 2.70 1oahB1 ARG 364 HD3 -0.35 -0.02 -0.02 -0.04 3.22 2.79 1oahB1 VAL 365 H -0.12 0.44 -0.19 -0.55 8.24 7.82 1oahB1 VAL 365 HA 0.03 0.07 0.57 -0.75 4.13 4.04 1oahB1 VAL 365 HB -0.18 0.15 0.23 -0.04 2.12 2.27 1oahB1 VAL 365 HG13 -0.26 -0.04 -0.09 -0.04 0.97 0.54 1oahB1 VAL 365 HG23 -0.74 0.04 0.02 -0.04 0.95 0.24 1oahB1 LEU 366 H -0.02 0.62 0.02 -0.55 8.37 8.44 1oahB1 LEU 366 HA 0.04 -0.04 0.39 -0.75 4.35 3.99 1oahB1 LEU 366 HB2 0.04 0.12 0.12 -0.04 1.64 1.88 1oahB1 LEU 366 HB3 0.08 -0.04 0.06 -0.04 1.64 1.70 1oahB1 LEU 366 HG 0.00 0.26 0.14 -0.04 1.64 2.01 1oahB1 LEU 366 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 1oahB1 LEU 366 HD23 0.14 -0.03 0.01 -0.04 0.89 0.97 1oahB1 TYR 367 H 0.13 0.34 -0.50 -0.55 8.29 7.72 1oahB1 TYR 367 HA -0.00 0.00 0.39 -0.75 4.56 4.19 1oahB1 TYR 367 HB2 -0.03 0.14 0.18 -0.04 3.06 3.31 1oahB1 TYR 367 HB3 -0.00 0.13 0.12 -0.04 2.98 3.18 1oahB1 TYR 367 HD2 0.00 0.01 -0.09 -0.04 7.15 7.03 1oahB1 TYR 367 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 1oahB1 THR 368 H 0.17 0.36 -0.29 -0.55 8.28 7.96 1oahB1 THR 368 HA 0.06 0.06 0.64 -0.75 4.39 4.40 1oahB1 THR 368 HB 0.18 0.16 0.16 -0.04 4.32 4.77 1oahB1 THR 368 HG23 0.07 0.03 -0.21 -0.04 1.22 1.07 1oahB1 GLN 369 H 0.00 0.48 0.10 -0.55 8.47 8.50 1oahB1 GLN 369 HA -0.13 0.30 0.46 -0.75 4.36 4.24 1oahB1 GLN 369 HB2 -0.17 -0.07 0.10 -0.04 2.15 1.98 1oahB1 GLN 369 HB3 -0.65 -0.03 0.03 -0.04 2.02 1.33 1oahB1 GLN 369 HG2 -0.04 0.25 0.13 -0.04 2.40 2.70 1oahB1 GLN 369 HG3 0.01 0.09 0.07 -0.04 2.39 2.52 1oahB1 GLN 369 HE21 0.01 -0.15 -0.03 -0.04 6.97 6.76 1oahB1 GLN 369 HE22 0.01 0.43 0.05 -0.04 7.69 8.14 1oahB1 GLN 370 H -0.10 0.63 -0.12 -0.55 8.47 8.33 1oahB1 GLN 370 HA -0.09 0.03 0.45 -0.75 4.36 4.00 1oahB1 GLN 370 HB2 0.05 -0.03 0.10 -0.04 2.15 2.24 1oahB1 GLN 370 HB3 -0.07 0.13 0.10 -0.04 2.02 2.15 1oahB1 GLN 370 HG2 0.05 -0.04 0.01 -0.04 2.40 2.37 1oahB1 GLN 370 HG3 0.02 -0.02 -0.01 -0.04 2.39 2.34 1oahB1 GLN 370 HE21 -0.04 -0.01 -0.11 -0.04 6.97 6.77 1oahB1 GLN 370 HE22 0.01 -0.04 -0.15 -0.04 7.69 7.47 1oahB1 LYS 371 H -0.10 0.32 -0.22 -0.55 8.42 7.86 1oahB1 LYS 371 HA -0.05 0.02 0.46 -0.75 4.32 3.99 1oahB1 LYS 371 HB2 -0.07 0.17 0.21 -0.04 1.87 2.14 1oahB1 LYS 371 HB3 -0.05 -0.07 0.03 -0.04 1.79 1.66 1oahB1 LYS 371 HG2 -0.12 -0.06 0.06 -0.04 1.46 1.30 1oahB1 LYS 371 HG3 -0.21 0.06 0.11 -0.04 1.46 1.38 1oahB1 LYS 371 HD2 -0.19 0.08 0.09 -0.04 1.69 1.62 1oahB1 LYS 371 HD3 -0.09 -0.07 0.03 -0.04 1.68 1.52 1oahB1 LYS 371 HE2 -0.30 -0.05 0.02 -0.04 2.99 2.62 1oahB1 LYS 371 HE3 -0.21 -0.05 0.02 -0.04 2.99 2.72 1oahB1 THR 372 H -0.05 0.61 -0.07 -0.55 8.28 8.22 1oahB1 THR 372 HA 0.00 -0.02 0.36 -0.75 4.39 3.97 1oahB1 THR 372 HB -0.03 0.20 0.05 -0.04 4.32 4.49 1oahB1 THR 372 HG23 0.05 -0.06 -0.32 -0.04 1.22 0.86 1oahB1 PHE 373 H -0.03 0.79 -0.05 -0.55 8.34 8.50 1oahB1 PHE 373 HA -0.05 0.00 0.39 -0.75 4.62 4.21 1oahB1 PHE 373 HB2 -0.37 0.01 0.13 -0.04 3.15 2.87 1oahB1 PHE 373 HB3 -0.23 0.05 0.16 -0.04 3.06 2.99 1oahB1 PHE 373 HD2 0.03 -0.02 -0.07 -0.04 7.28 7.18 1oahB1 PHE 373 HE2 0.12 0.06 -0.09 -0.04 7.38 7.44 1oahB1 PHE 373 HZ 0.12 0.22 -0.17 -0.04 7.32 7.45 1oahB1 ASP 374 H 0.06 0.57 -0.13 -0.55 8.40 8.35 1oahB1 ASP 374 HA -0.07 0.03 0.42 -0.75 4.63 4.26 1oahB1 ASP 374 HB2 -0.01 0.08 0.17 -0.04 2.71 2.91 1oahB1 ASP 374 HB3 -0.01 -0.07 0.03 -0.04 2.70 2.61 1oahB1 GLN 375 H -0.05 0.56 -0.16 -0.55 8.47 8.28 1oahB1 GLN 375 HA -0.06 0.02 0.49 -0.75 4.36 4.07 1oahB1 GLN 375 HB2 -0.02 0.09 0.12 -0.04 2.15 2.30 1oahB1 GLN 375 HB3 -0.01 -0.08 0.03 -0.04 2.02 1.92 1oahB1 GLN 375 HG2 -0.03 0.15 0.10 -0.04 2.40 2.59 1oahB1 GLN 375 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.31 1oahB1 GLN 375 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.89 1oahB1 GLN 375 HE22 -0.02 -0.00 0.00 -0.04 7.69 7.63 1oahB1 LEU 376 H -0.11 0.61 -0.15 -0.55 8.37 8.18 1oahB1 LEU 376 HA -0.03 -0.03 0.46 -0.75 4.35 3.99 1oahB1 LEU 376 HB2 -0.01 0.01 0.09 -0.04 1.64 1.69 1oahB1 LEU 376 HB3 -0.22 0.20 0.20 -0.04 1.64 1.78 1oahB1 LEU 376 HG -0.17 -0.03 -0.30 -0.04 1.64 1.11 1oahB1 LEU 376 HD13 0.13 -0.03 0.02 -0.04 0.93 1.01 1oahB1 LEU 376 HD23 0.08 0.01 -0.06 -0.04 0.89 0.88 1oahB1 LEU 377 H -0.35 0.56 -0.12 -0.55 8.37 7.92 1oahB1 LEU 377 HA -0.26 -0.02 0.39 -0.75 4.35 3.71 1oahB1 LEU 377 HB2 -0.23 0.17 0.15 -0.04 1.64 1.69 1oahB1 LEU 377 HB3 -0.17 -0.07 0.06 -0.04 1.64 1.42 1oahB1 LEU 377 HG -0.93 0.19 0.08 -0.04 1.64 0.94 1oahB1 LEU 377 HD13 -0.07 0.01 0.06 -0.04 0.93 0.88 1oahB1 LEU 377 HD23 -0.30 -0.01 0.03 -0.04 0.89 0.57 1oahB1 LYS 378 H -0.13 0.34 -0.39 -0.55 8.42 7.69 1oahB1 LYS 378 HA -0.08 0.02 0.56 -0.75 4.32 4.06 1oahB1 LYS 378 HB2 -0.06 0.14 0.20 -0.04 1.87 2.11 1oahB1 LYS 378 HB3 -0.05 -0.05 0.06 -0.04 1.79 1.70 1oahB1 LYS 378 HG2 -0.05 -0.05 0.04 -0.04 1.46 1.36 1oahB1 LYS 378 HG3 -0.07 0.13 0.08 -0.04 1.46 1.56 1oahB1 LYS 378 HD2 -0.04 0.00 -0.00 -0.04 1.69 1.61 1oahB1 LYS 378 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.58 1oahB1 LYS 378 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 1oahB1 LYS 378 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 1oahB1 ALA 379 H -0.09 0.66 0.07 -0.55 8.40 8.49 1oahB1 ALA 379 HA -0.04 -0.01 0.49 -0.75 4.34 4.02 1oahB1 ALA 379 HB3 0.03 0.03 0.16 -0.04 1.41 1.58 1oahB1 GLN 380 H -0.28 0.52 -0.35 -0.55 8.47 7.81 1oahB1 GLN 380 HA -0.84 0.03 0.44 -0.75 4.36 3.23 1oahB1 GLN 380 HB2 -0.35 0.15 0.16 -0.04 2.15 2.07 1oahB1 GLN 380 HB3 -0.48 -0.09 -0.03 -0.04 2.02 1.38 1oahB1 GLN 380 HG2 -1.84 -0.03 -0.05 -0.04 2.40 0.44 1oahB1 GLN 380 HG3 -0.79 0.06 -0.03 -0.04 2.39 1.60 1oahB1 GLN 380 HE21 -0.13 0.03 -0.08 -0.04 6.97 6.75 1oahB1 GLN 380 HE22 -0.70 -0.01 -0.10 -0.04 7.69 6.84 1oahB1 GLU 381 H -0.15 0.53 -0.01 -0.55 8.60 8.42 1oahB1 GLU 381 HA -0.23 0.01 0.48 -0.75 4.29 3.81 1oahB1 GLU 381 HB2 -0.06 0.13 0.18 -0.04 2.09 2.30 1oahB1 GLU 381 HB3 -0.03 -0.08 0.04 -0.04 1.99 1.87 1oahB1 GLU 381 HG2 0.17 -0.06 0.08 -0.04 2.34 2.49 1oahB1 GLU 381 HG3 -0.03 0.26 0.14 -0.04 2.34 2.67 1oahB1 MET 382 H -0.11 0.57 -0.20 -0.55 8.47 8.18 1oahB1 MET 382 HA -0.07 0.02 0.41 -0.75 4.52 4.13 1oahB1 MET 382 HB2 -0.05 0.05 0.13 -0.04 2.15 2.24 1oahB1 MET 382 HB3 -0.04 0.10 0.12 -0.04 2.03 2.17 1oahB1 MET 382 HG2 -0.03 0.05 0.06 -0.04 2.63 2.67 1oahB1 MET 382 HG3 -0.04 -0.08 -0.15 -0.04 2.56 2.26 1oahB1 MET 382 HE3 -0.03 0.00 0.01 -0.04 2.10 2.04 1oahB1 SER 383 H -0.12 0.43 -0.32 -0.55 8.46 7.90 1oahB1 SER 383 HA 0.04 -0.00 0.44 -0.75 4.49 4.22 1oahB1 SER 383 HB2 0.19 0.07 0.09 -0.04 3.95 4.25 1oahB1 SER 383 HB3 -0.08 0.11 0.16 -0.04 3.93 4.08 1oahB1 VAL 384 H -0.22 0.54 -0.09 -0.55 8.24 7.91 1oahB1 VAL 384 HA 0.05 0.01 0.39 -0.75 4.13 3.83 1oahB1 VAL 384 HB -0.66 0.09 0.17 -0.04 2.12 1.68 1oahB1 VAL 384 HG13 -0.76 0.01 -0.14 -0.04 0.97 0.04 1oahB1 VAL 384 HG23 -1.02 0.05 0.02 -0.04 0.95 -0.05 1oahB1 LYS 385 H -0.13 0.58 -0.13 -0.55 8.42 8.18 1oahB1 LYS 385 HA -0.03 0.00 0.40 -0.75 4.32 3.94 1oahB1 LYS 385 HB2 -0.07 0.01 0.13 -0.04 1.87 1.90 1oahB1 LYS 385 HB3 -0.05 0.12 0.09 -0.04 1.79 1.91 1oahB1 LYS 385 HG2 -0.02 -0.05 -0.08 -0.04 1.46 1.27 1oahB1 LYS 385 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.44 1oahB1 LYS 385 HD2 -0.03 0.00 0.02 -0.04 1.69 1.64 1oahB1 LYS 385 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.56 1oahB1 LYS 385 HE2 -0.02 -0.10 -0.02 -0.04 2.99 2.81 1oahB1 LYS 385 HE3 -0.01 0.21 0.06 -0.04 2.99 3.21 1oahB1 ALA 386 H -0.02 0.47 -0.30 -0.55 8.40 8.00 1oahB1 ALA 386 HA -0.05 -0.02 0.47 -0.75 4.34 3.99 1oahB1 ALA 386 HB3 -0.10 0.04 0.17 -0.04 1.41 1.48 1oahB1 HIS 387 H 0.11 0.61 -0.05 -0.55 8.41 8.53 1oahB1 HIS 387 HA -0.08 -0.02 0.43 -0.75 4.63 4.20 1oahB1 HIS 387 HB2 0.29 0.18 0.20 -0.04 3.26 3.89 1oahB1 HIS 387 HB3 -0.06 -0.10 -0.03 -0.04 3.20 2.96 1oahB1 HIS 387 HD2 0.04 0.10 -0.19 -0.04 6.97 6.88 1oahB1 HIS 387 HE1 -0.27 -0.00 -0.02 -0.04 7.75 7.41 1oahB1 GLU 388 H 0.28 0.67 -0.11 -0.55 8.60 8.90 1oahB1 GLU 388 HA 0.36 0.02 0.35 -0.75 4.29 4.27 1oahB1 GLU 388 HB2 0.31 0.02 0.02 -0.04 2.09 2.40 1oahB1 GLU 388 HB3 0.11 0.07 0.09 -0.04 1.99 2.22 1oahB1 GLU 388 HG2 0.09 -0.01 -0.12 -0.04 2.34 2.26 1oahB1 GLU 388 HG3 0.13 -0.04 -0.20 -0.04 2.34 2.19 1oahB1 ALA 389 H 0.05 0.66 -0.20 -0.55 8.40 8.36 1oahB1 ALA 389 HA 0.01 -0.02 0.42 -0.75 4.34 4.00 1oahB1 ALA 389 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 1oahB1 VAL 390 H -0.02 0.56 -0.14 -0.55 8.24 8.09 1oahB1 VAL 390 HA -0.06 -0.04 0.46 -0.75 4.13 3.74 1oahB1 VAL 390 HB -0.07 0.07 0.17 -0.04 2.12 2.25 1oahB1 VAL 390 HG13 -0.07 0.00 -0.05 -0.04 0.97 0.82 1oahB1 VAL 390 HG23 -0.11 -0.00 -0.04 -0.04 0.95 0.75 1oahB1 ARG 391 H 0.03 0.60 -0.15 -0.55 8.46 8.39 1oahB1 ARG 391 HA 0.00 0.10 0.42 -0.75 4.34 4.11 1oahB1 ARG 391 HB2 -0.03 -0.06 -0.17 -0.04 1.90 1.60 1oahB1 ARG 391 HB3 0.09 0.02 0.08 -0.04 1.80 1.96 1oahB1 ARG 391 HG2 0.03 -0.07 -0.19 -0.04 1.67 1.40 1oahB1 ARG 391 HG3 -0.05 0.26 0.03 -0.04 1.67 1.87 1oahB1 ARG 391 HD2 -0.06 0.03 -0.02 -0.04 3.22 3.12 1oahB1 ARG 391 HD3 -0.23 -0.12 -0.08 -0.04 3.22 2.75 1oahB1 LEU 392 H 0.06 0.74 -0.09 -0.55 8.37 8.54 1oahB1 LEU 392 HA 0.08 0.01 0.37 -0.75 4.35 4.07 1oahB1 LEU 392 HB2 0.04 0.10 0.14 -0.04 1.64 1.88 1oahB1 LEU 392 HB3 0.06 -0.11 -0.03 -0.04 1.64 1.51 1oahB1 LEU 392 HG 0.10 0.10 0.01 -0.04 1.64 1.82 1oahB1 LEU 392 HD13 0.06 -0.03 -0.09 -0.04 0.93 0.83 1oahB1 LEU 392 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.90 1oahB1 ALA 393 H 0.02 0.60 -0.19 -0.55 8.40 8.28 1oahB1 ALA 393 HA 0.06 -0.05 0.44 -0.75 4.34 4.03 1oahB1 ALA 393 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.44 1oahB1 ASN 394 H 0.05 0.65 -0.10 -0.55 8.53 8.59 1oahB1 ASN 394 HA 0.14 -0.05 0.40 -0.75 4.76 4.50 1oahB1 ASN 394 HB2 0.03 0.17 0.17 -0.04 2.88 3.21 1oahB1 ASN 394 HB3 0.04 -0.07 0.01 -0.04 2.79 2.73 1oahB1 ASN 394 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.93 1oahB1 ASN 394 HD22 -0.01 0.04 -0.06 -0.04 7.74 7.67 1oahB1 ALA 395 H 0.08 0.36 -0.40 -0.55 8.40 7.90 1oahB1 ALA 395 HA 0.04 0.09 0.62 -0.75 4.34 4.33 1oahB1 ALA 395 HB3 0.05 -0.02 0.07 -0.04 1.41 1.47 1oahB1 TYR 396 H 0.20 0.37 -0.37 -0.55 8.29 7.94 1oahB1 TYR 396 HA 0.01 -0.12 0.36 -0.75 4.56 4.06 1oahB1 TYR 396 HB2 0.03 0.08 0.17 -0.04 3.06 3.30 1oahB1 TYR 396 HB3 0.01 0.10 0.15 -0.04 2.98 3.21 1oahB1 TYR 396 HD2 -0.01 0.08 -0.11 -0.04 7.15 7.07 1oahB1 TYR 396 HE2 0.01 0.20 -0.18 -0.04 6.85 6.83 1oahB1 GLU 397 H -0.37 0.03 0.24 -0.55 8.60 7.95 1oahB1 GLU 397 HA -0.17 0.22 0.71 -0.75 4.29 4.30 1oahB1 GLU 397 HB2 -0.17 -0.06 0.13 -0.04 2.09 1.94 1oahB1 GLU 397 HB3 -0.13 -0.07 0.10 -0.04 1.99 1.85 1oahB1 GLU 397 HG2 -0.07 -0.02 0.03 -0.04 2.34 2.23 1oahB1 GLU 397 HG3 -0.07 0.27 -0.02 -0.04 2.34 2.48 1oahB1 GLY 398 H -1.49 -0.03 -0.07 -0.55 8.43 6.30 1oahB1 GLY 398 HA2 -0.22 0.04 0.44 -0.51 4.01 3.76 1oahB1 GLY 398 HA3 -0.51 0.01 0.33 -0.51 4.01 3.33 1oahB1 HIS 399 H 0.13 0.03 0.14 -0.55 8.41 8.16 1oahB1 HIS 399 HA -0.01 0.05 0.49 -0.75 4.63 4.41 1oahB1 HIS 399 HB2 0.01 0.00 0.14 -0.04 3.26 3.37 1oahB1 HIS 399 HB3 0.06 -0.02 0.10 -0.04 3.20 3.30 1oahB1 HIS 399 HD2 -0.01 -0.02 0.07 -0.04 6.97 6.97 1oahB1 HIS 399 HE1 0.03 -0.11 -0.01 -0.04 7.75 7.62 1oahB1 ARG 400 H -0.34 0.06 0.18 -0.55 8.46 7.81 1oahB1 ARG 400 HA -0.05 0.19 0.75 -0.75 4.34 4.47 1oahB1 ARG 400 HB2 -0.25 -0.09 0.08 -0.04 1.90 1.60 1oahB1 ARG 400 HB3 -0.14 0.02 0.17 -0.04 1.80 1.82 1oahB1 ARG 400 HG2 -0.29 0.05 -0.01 -0.04 1.67 1.38 1oahB1 ARG 400 HG3 -0.17 0.14 -0.05 -0.04 1.67 1.55 1oahB1 ARG 400 HD2 -0.39 -0.07 0.02 -0.04 3.22 2.75 1oahB1 ARG 400 HD3 -1.12 -0.11 0.02 -0.04 3.22 1.97 1oahB1 ALA 401 H -0.02 0.64 0.28 -0.55 8.40 8.76 1oahB1 ALA 401 HA -0.06 0.07 0.56 -0.75 4.34 4.15 1oahB1 ALA 401 HB3 -0.03 0.00 0.12 -0.04 1.41 1.46 1oahB1 ALA 402 H 0.00 0.14 0.18 -0.55 8.40 8.19 1oahB1 ALA 402 HA 0.00 0.15 0.42 -0.75 4.34 4.16 1oahB1 ALA 402 HB3 0.03 0.01 0.13 -0.04 1.41 1.53 1oahB1 ASN 403 H 0.01 0.08 -0.23 -0.55 8.53 7.84 1oahB1 ASN 403 HA 0.01 0.22 0.82 -0.75 4.76 5.05 1oahB1 ASN 403 HB2 -0.02 -0.05 0.17 -0.04 2.88 2.94 1oahB1 ASN 403 HB3 -0.00 0.05 0.02 -0.04 2.79 2.82 1oahB1 ASN 403 HD21 -0.02 0.04 -0.02 -0.04 7.03 6.99 1oahB1 ASN 403 HD22 -0.02 0.01 -0.00 -0.04 7.74 7.69 1oahB1 TYR 404 H 0.11 0.53 -0.59 -0.55 8.29 7.79 1oahB1 TYR 404 HA -0.08 -0.01 0.37 -0.75 4.56 4.09 1oahB1 TYR 404 HB2 -0.07 0.20 0.18 -0.04 3.06 3.33 1oahB1 TYR 404 HB3 -0.05 -0.04 0.10 -0.04 2.98 2.95 1oahB1 TYR 404 HD2 -0.05 0.07 -0.05 -0.04 7.15 7.07 1oahB1 TYR 404 HE2 -0.02 0.03 -0.08 -0.04 6.85 6.73 1oahB1 GLU 405 H 0.11 0.16 -0.14 -0.55 8.60 8.18 1oahB1 GLU 405 HA -0.13 0.14 0.41 -0.75 4.29 3.96 1oahB1 GLU 405 HB2 0.02 -0.03 0.07 -0.04 2.09 2.12 1oahB1 GLU 405 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 1oahB1 GLU 405 HG2 0.20 -0.03 0.05 -0.04 2.34 2.52 1oahB1 GLU 405 HG3 0.07 0.03 0.03 -0.04 2.34 2.43 1oahB1 ALA 406 H -0.04 0.12 -0.14 -0.55 8.40 7.80 1oahB1 ALA 406 HA -0.06 0.08 0.46 -0.75 4.34 4.07 1oahB1 ALA 406 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 1oahB1 LEU 407 H -0.12 0.55 -0.14 -0.55 8.37 8.12 1oahB1 LEU 407 HA -0.11 -0.00 0.39 -0.75 4.35 3.88 1oahB1 LEU 407 HB2 -0.20 0.12 0.11 -0.04 1.64 1.63 1oahB1 LEU 407 HB3 -0.17 0.05 -0.03 -0.04 1.64 1.45 1oahB1 LEU 407 HG -0.08 0.05 -0.02 -0.04 1.64 1.55 1oahB1 LEU 407 HD13 -0.10 -0.03 -0.23 -0.04 0.93 0.54 1oahB1 LEU 407 HD23 -0.08 -0.01 -0.01 -0.04 0.89 0.75 1oahB1 MET 408 H -0.33 0.62 -0.05 -0.55 8.47 8.17 1oahB1 MET 408 HA -0.23 -0.01 0.41 -0.75 4.52 3.94 1oahB1 MET 408 HB2 -0.34 0.06 0.15 -0.04 2.15 1.99 1oahB1 MET 408 HB3 -0.23 0.01 0.02 -0.04 2.03 1.79 1oahB1 MET 408 HG2 -1.05 0.16 0.10 -0.04 2.63 1.80 1oahB1 MET 408 HG3 -0.89 0.04 -0.03 -0.04 2.56 1.64 1oahB1 MET 408 HE3 -0.11 0.01 0.03 -0.04 2.10 1.99 1oahB1 ALA 409 H -0.13 0.56 -0.14 -0.55 8.40 8.14 1oahB1 ALA 409 HA -0.09 0.04 0.44 -0.75 4.34 3.99 1oahB1 ALA 409 HB3 -0.06 0.02 0.12 -0.04 1.41 1.45 1oahB1 GLU 410 H -0.09 0.49 -0.18 -0.55 8.60 8.27 1oahB1 GLU 410 HA -0.06 0.03 0.53 -0.75 4.29 4.04 1oahB1 GLU 410 HB2 -0.07 0.07 0.14 -0.04 2.09 2.19 1oahB1 GLU 410 HB3 -0.08 0.08 0.09 -0.04 1.99 2.04 1oahB1 GLU 410 HG2 -0.07 -0.04 -0.01 -0.04 2.34 2.18 1oahB1 GLU 410 HG3 -0.05 -0.01 0.05 -0.04 2.34 2.28 1oahB1 ALA 411 H -0.12 0.56 -0.09 -0.55 8.40 8.21 1oahB1 ALA 411 HA -0.11 -0.03 0.43 -0.75 4.34 3.88 1oahB1 ALA 411 HB3 -0.13 0.02 0.14 -0.04 1.41 1.40 1oahB1 ARG 412 H -0.11 0.73 -0.06 -0.55 8.46 8.47 1oahB1 ARG 412 HA -0.13 -0.01 0.45 -0.75 4.34 3.90 1oahB1 ARG 412 HB2 -0.09 0.11 0.18 -0.04 1.90 2.06 1oahB1 ARG 412 HB3 -0.10 -0.04 0.07 -0.04 1.80 1.69 1oahB1 ARG 412 HG2 -0.10 -0.03 0.03 -0.04 1.67 1.53 1oahB1 ARG 412 HG3 -0.11 0.22 0.11 -0.04 1.67 1.85 1oahB1 ARG 412 HD2 -0.08 -0.05 -0.02 -0.04 3.22 3.04 1oahB1 ARG 412 HD3 -0.08 0.04 -0.00 -0.04 3.22 3.14 1oahB1 GLU 413 H -0.07 0.48 -0.17 -0.55 8.60 8.29 1oahB1 GLU 413 HA -0.02 0.04 0.39 -0.75 4.29 3.95 1oahB1 GLU 413 HB2 -0.03 0.12 0.18 -0.04 2.09 2.33 1oahB1 GLU 413 HB3 -0.03 0.08 0.14 -0.04 1.99 2.13 1oahB1 GLU 413 HG2 0.07 -0.03 0.01 -0.04 2.34 2.35 1oahB1 GLU 413 HG3 0.12 -0.08 -0.02 -0.04 2.34 2.32 1oahB1 MET 414 H -0.10 0.50 -0.30 -0.55 8.47 8.03 1oahB1 MET 414 HA -0.16 -0.03 0.50 -0.75 4.52 4.07 1oahB1 MET 414 HB2 -0.11 0.11 0.17 -0.04 2.15 2.27 1oahB1 MET 414 HB3 -0.13 0.15 0.08 -0.04 2.03 2.10 1oahB1 MET 414 HG2 -0.10 0.17 0.02 -0.04 2.63 2.69 1oahB1 MET 414 HG3 -0.10 -0.07 -0.07 -0.04 2.56 2.28 1oahB1 MET 414 HE3 -0.15 -0.01 -0.13 -0.04 2.10 1.76 1oahB1 VAL 415 H -0.15 0.56 -0.07 -0.55 8.24 8.03 1oahB1 VAL 415 HA -0.18 -0.03 0.45 -0.75 4.13 3.61 1oahB1 VAL 415 HB -0.23 0.19 0.21 -0.04 2.12 2.26 1oahB1 VAL 415 HG13 -0.62 -0.02 -0.17 -0.04 0.97 0.11 1oahB1 VAL 415 HG23 -0.25 0.02 -0.04 -0.04 0.95 0.64 1oahB1 ARG 416 H -0.13 0.68 -0.06 -0.55 8.46 8.39 1oahB1 ARG 416 HA -0.12 -0.03 0.39 -0.75 4.34 3.82 1oahB1 ARG 416 HB2 -0.11 0.11 0.08 -0.04 1.90 1.93 1oahB1 ARG 416 HB3 -0.04 0.08 0.20 -0.04 1.80 2.00 1oahB1 ARG 416 HG2 0.08 -0.09 -0.24 -0.04 1.67 1.38 1oahB1 ARG 416 HG3 -0.08 -0.09 0.09 -0.04 1.67 1.55 1oahB1 ARG 416 HD2 -0.05 0.16 0.05 -0.04 3.22 3.33 1oahB1 ARG 416 HD3 0.08 -0.06 0.03 -0.04 3.22 3.22 1oahB1 LYS 417 H -0.12 0.66 -0.11 -0.55 8.42 8.29 1oahB1 LYS 417 HA -0.11 0.02 0.42 -0.75 4.32 3.89 1oahB1 LYS 417 HB2 -0.59 0.10 0.11 -0.04 1.87 1.44 1oahB1 LYS 417 HB3 -0.36 0.04 0.13 -0.04 1.79 1.55 1oahB1 LYS 417 HG2 -0.74 -0.05 -0.20 -0.04 1.46 0.42 1oahB1 LYS 417 HG3 -0.79 -0.04 0.01 -0.04 1.46 0.60 1oahB1 LYS 417 HD2 -1.12 0.05 -0.04 -0.04 1.69 0.54 1oahB1 LYS 417 HD3 -0.55 -0.00 -0.05 -0.04 1.68 1.04 1oahB1 LYS 417 HE2 -0.84 -0.05 -0.08 -0.04 2.99 1.97 1oahB1 LYS 417 HE3 -0.52 -0.00 -0.05 -0.04 2.99 2.37 1oahB1 GLY 418 H -0.15 0.76 -0.11 -0.55 8.43 8.38 1oahB1 GLY 418 HA2 -0.12 -0.04 0.52 -0.51 4.01 3.86 1oahB1 GLY 418 HA3 -0.04 0.09 0.38 -0.51 4.01 3.93 1oahB1 GLN 419 H -0.05 0.66 -0.18 -0.55 8.47 8.34 1oahB1 GLN 419 HA -0.52 -0.03 0.49 -0.75 4.36 3.54 1oahB1 GLN 419 HB2 0.20 0.00 0.11 -0.04 2.15 2.42 1oahB1 GLN 419 HB3 -0.07 0.13 0.16 -0.04 2.02 2.19 1oahB1 GLN 419 HG2 -0.12 0.08 -0.09 -0.04 2.40 2.23 1oahB1 GLN 419 HG3 -0.88 -0.16 0.05 -0.04 2.39 1.35 1oahB1 GLN 419 HE21 0.71 0.59 0.06 -0.04 6.97 8.29 1oahB1 GLN 419 HE22 0.65 -0.09 -0.05 -0.04 7.69 8.17 1oahB1 LEU 420 H -0.09 0.64 -0.04 -0.55 8.37 8.33 1oahB1 LEU 420 HA -0.14 0.02 0.39 -0.75 4.35 3.86 1oahB1 LEU 420 HB2 0.04 0.10 0.14 -0.04 1.64 1.88 1oahB1 LEU 420 HB3 0.17 0.08 0.13 -0.04 1.64 1.98 1oahB1 LEU 420 HG 0.06 -0.06 -0.07 -0.04 1.64 1.53 1oahB1 LEU 420 HD13 0.28 -0.01 -0.13 -0.04 0.93 1.03 1oahB1 LEU 420 HD23 0.04 -0.03 -0.26 -0.04 0.89 0.60 1oahB1 PHE 421 H 0.22 0.56 -0.33 -0.55 8.34 8.24 1oahB1 PHE 421 HA -0.06 -0.04 0.39 -0.75 4.62 4.16 1oahB1 PHE 421 HB2 -0.05 0.17 0.20 -0.04 3.15 3.43 1oahB1 PHE 421 HB3 -0.00 0.04 0.02 -0.04 3.06 3.08 1oahB1 PHE 421 HD2 -0.09 0.13 0.03 -0.04 7.28 7.30 1oahB1 PHE 421 HE2 -0.11 0.01 -0.13 -0.04 7.38 7.11 1oahB1 PHE 421 HZ -0.09 -0.08 -0.12 -0.04 7.32 6.99 1oahB1 TRP 422 H 0.05 0.60 0.04 -0.55 7.97 8.11 1oahB1 TRP 422 HA 0.12 0.02 0.43 -0.75 4.62 4.44 1oahB1 TRP 422 HB2 0.05 -0.06 0.06 -0.04 3.23 3.25 1oahB1 TRP 422 HB3 0.06 0.01 0.09 -0.04 3.23 3.35 1oahB1 TRP 422 HD1 0.03 0.06 -0.10 -0.04 7.22 7.16 1oahB1 TRP 422 HE1 0.06 -0.01 0.01 -0.04 10.20 10.21 1oahB1 TRP 422 HE3 0.09 -0.15 -0.59 -0.04 7.59 6.90 1oahB1 TRP 422 HZ2 -0.07 0.05 -0.03 -0.04 7.44 7.35 1oahB1 TRP 422 HZ3 0.11 -0.02 -0.09 -0.04 7.13 7.08 1oahB1 TRP 422 HH2 -0.60 0.03 -0.09 -0.04 7.19 6.48 1oahB1 ASP 423 H -0.81 0.72 -0.18 -0.55 8.40 7.59 1oahB1 ASP 423 HA 0.01 -0.03 0.32 -0.75 4.63 4.18 1oahB1 ASP 423 HB2 -1.08 0.23 0.14 -0.04 2.71 1.96 1oahB1 ASP 423 HB3 -0.29 0.05 0.05 -0.04 2.70 2.47 1oahB1 TYR 424 H 0.06 0.50 -0.36 -0.55 8.29 7.95 1oahB1 TYR 424 HA -0.03 -0.04 0.28 -0.75 4.56 4.02 1oahB1 TYR 424 HB2 -0.12 0.14 0.11 -0.04 3.06 3.15 1oahB1 TYR 424 HB3 -0.10 0.19 0.11 -0.04 2.98 3.15 1oahB1 TYR 424 HD2 -0.06 0.03 -0.19 -0.04 7.15 6.90 1oahB1 TYR 424 HE2 -0.04 0.02 -0.11 -0.04 6.85 6.68 1oahB1 VAL 425 H 0.25 0.40 -0.43 -0.55 8.24 7.91 1oahB1 VAL 425 HA 0.17 -0.01 0.62 -0.75 4.13 4.15 1oahB1 VAL 425 HB 0.24 0.16 0.17 -0.04 2.12 2.66 1oahB1 VAL 425 HG13 0.14 -0.03 -0.14 -0.04 0.97 0.90 1oahB1 VAL 425 HG23 0.20 0.02 0.01 -0.04 0.95 1.13 1oahB1 SER 426 H 0.36 0.74 0.15 -0.55 8.46 9.16 1oahB1 SER 426 HA 0.28 0.01 0.35 -0.75 4.49 4.37 1oahB1 SER 426 HB2 0.48 -0.04 0.03 -0.04 3.95 4.38 1oahB1 SER 426 HB3 0.66 -0.01 0.10 -0.04 3.93 4.63 1oahB1 ALA 427 H 0.22 0.78 -0.11 -0.55 8.40 8.75 1oahB1 ALA 427 HA 0.31 0.05 0.29 -0.75 4.34 4.24 1oahB1 ALA 427 HB3 0.03 -0.06 -0.10 -0.04 1.41 1.24 1oahB1 GLU 428 H 0.13 0.26 -0.76 -0.55 8.60 7.68 1oahB1 GLU 428 HA 0.12 -0.08 0.41 -0.75 4.29 3.99 1oahB1 GLU 428 HB2 -0.00 0.37 0.08 -0.04 2.09 2.50 1oahB1 GLU 428 HB3 0.09 -0.11 -0.00 -0.04 1.99 1.92 1oahB1 GLU 428 HG2 0.07 -0.08 -0.30 -0.04 2.34 1.98 1oahB1 GLU 428 HG3 -0.03 0.13 -0.16 -0.04 2.34 2.24 1oahB1 ASN 429 H 0.15 0.06 0.11 -0.55 8.53 8.30 1oahB1 ASN 429 HA 0.14 0.31 0.32 -0.75 4.76 4.78 1oahB1 ASN 429 HB2 0.14 -0.07 0.09 -0.04 2.88 3.00 1oahB1 ASN 429 HB3 0.10 -0.02 0.12 -0.04 2.79 2.95 1oahB1 ASN 429 HD21 0.26 0.08 0.06 -0.04 7.03 7.39 1oahB1 ASN 429 HD22 0.24 -0.14 0.10 -0.04 7.74 7.89 1oahB1 SER 430 H 0.01 0.07 -0.26 -0.55 8.46 7.73 1oahB1 SER 430 HA -0.09 0.29 0.79 -0.75 4.49 4.72 1oahB1 SER 430 HB2 -0.40 0.03 0.08 -0.04 3.95 3.63 1oahB1 SER 430 HB3 -1.23 0.09 -0.02 -0.04 3.93 2.73 1oahB1 VAL 431 H 0.07 0.35 -0.22 -0.55 8.24 7.89 1oahB1 VAL 431 HA 0.08 0.19 0.25 -0.75 4.13 3.90 1oahB1 VAL 431 HB -0.05 0.01 0.11 -0.04 2.12 2.15 1oahB1 VAL 431 HG13 -0.07 0.01 0.06 -0.04 0.97 0.93 1oahB1 VAL 431 HG23 0.13 0.03 -0.28 -0.04 0.95 0.79 1oahB1 GLY 432 H 0.05 0.05 -0.28 -0.55 8.43 7.71 1oahB1 GLY 432 HA2 0.06 0.01 0.16 -0.51 4.01 3.73 1oahB1 GLY 432 HA3 0.05 0.21 0.36 -0.51 4.01 4.11 1oahB1 PHE 433 H 0.11 0.49 -0.53 -0.55 8.34 7.86 1oahB1 PHE 433 HA 0.03 0.13 0.29 -0.75 4.62 4.31 1oahB1 PHE 433 HB2 -0.02 0.07 0.09 -0.04 3.15 3.24 1oahB1 PHE 433 HB3 -0.08 0.04 0.08 -0.04 3.06 3.06 1oahB1 PHE 433 HD2 0.02 0.01 -0.05 -0.04 7.28 7.22 1oahB1 PHE 433 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 1oahB1 PHE 433 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24 1oahB1 HIS 434 H -0.03 -0.01 -0.23 -0.55 8.41 7.59 1oahB1 HIS 434 HA -0.13 0.08 0.39 -0.75 4.63 4.21 1oahB1 HIS 434 HB2 0.07 -0.06 -0.05 -0.04 3.26 3.19 1oahB1 HIS 434 HB3 0.14 0.03 -0.04 -0.04 3.20 3.29 1oahB1 HIS 434 HD2 0.17 0.04 -0.07 -0.04 6.97 7.06 1oahB1 HIS 434 HE1 -0.00 0.03 -0.06 -0.04 7.75 7.68 1oahB1 ASN 435 H 0.05 0.07 -0.61 -0.55 8.53 7.49 1oahB1 ASN 435 HA -0.03 0.13 0.67 -0.75 4.76 4.76 1oahB1 ASN 435 HB2 0.01 0.18 -0.30 -0.04 2.88 2.73 1oahB1 ASN 435 HB3 0.05 -0.07 0.02 -0.04 2.79 2.74 1oahB1 ASN 435 HD21 -0.05 0.07 -0.17 -0.04 7.03 6.84 1oahB1 ASN 435 HD22 -0.05 0.41 -0.07 -0.04 7.74 7.99 1oahB1 PRO 436 HA 0.04 0.12 0.42 -0.51 4.44 4.52 1oahB1 PRO 436 HB2 0.03 -0.02 0.10 -0.04 2.28 2.34 1oahB1 PRO 436 HB3 0.06 0.03 0.09 -0.04 2.02 2.17 1oahB1 PRO 436 HG2 0.00 0.03 0.10 -0.04 2.03 2.13 1oahB1 PRO 436 HG3 0.02 0.10 0.11 -0.04 2.03 2.22 1oahB1 PRO 436 HD2 -0.05 0.03 0.19 -0.04 3.68 3.82 1oahB1 PRO 436 HD3 -0.11 0.33 -0.10 -0.04 3.65 3.73 1oahB1 ALA 437 H 0.00 0.16 -0.06 -0.55 8.40 7.95 1oahB1 ALA 437 HA 0.02 0.10 0.44 -0.75 4.34 4.16 1oahB1 ALA 437 HB3 0.00 0.03 0.08 -0.04 1.41 1.49 1oahB1 LYS 438 H 0.01 0.13 -0.18 -0.55 8.42 7.83 1oahB1 LYS 438 HA 0.01 0.06 0.41 -0.75 4.32 4.04 1oahB1 LYS 438 HB2 -0.00 0.03 0.07 -0.04 1.87 1.92 1oahB1 LYS 438 HB3 0.04 0.08 0.08 -0.04 1.79 1.94 1oahB1 LYS 438 HG2 0.05 0.03 -0.15 -0.04 1.46 1.35 1oahB1 LYS 438 HG3 -0.04 -0.07 0.06 -0.04 1.46 1.37 1oahB1 LYS 438 HD2 -0.08 -0.08 0.01 -0.04 1.69 1.49 1oahB1 LYS 438 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.62 1oahB1 LYS 438 HE2 0.04 0.07 0.03 -0.04 2.99 3.09 1oahB1 LYS 438 HE3 0.20 -0.03 -0.04 -0.04 2.99 3.08 1oahB1 ALA 439 H 0.05 0.53 -0.13 -0.55 8.40 8.30 1oahB1 ALA 439 HA 0.10 0.05 0.38 -0.75 4.34 4.12 1oahB1 ALA 439 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 1oahB1 LEU 440 H 0.04 0.51 -0.09 -0.55 8.37 8.29 1oahB1 LEU 440 HA 0.04 0.05 0.41 -0.75 4.35 4.10 1oahB1 LEU 440 HB2 0.03 0.08 0.16 -0.04 1.64 1.87 1oahB1 LEU 440 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 1oahB1 LEU 440 HG 0.03 -0.01 0.04 -0.04 1.64 1.66 1oahB1 LEU 440 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1oahB1 LEU 440 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.72 1oahB1 ASP 441 H 0.03 0.58 -0.09 -0.55 8.40 8.38 1oahB1 ASP 441 HA 0.03 0.01 0.44 -0.75 4.63 4.36 1oahB1 ASP 441 HB2 0.02 0.02 0.14 -0.04 2.71 2.85 1oahB1 ASP 441 HB3 0.02 0.06 0.18 -0.04 2.70 2.92 1oahB1 THR 442 H 0.05 0.66 -0.21 -0.55 8.28 8.23 1oahB1 THR 442 HA 0.19 -0.04 0.42 -0.75 4.39 4.20 1oahB1 THR 442 HB 0.07 0.15 0.18 -0.04 4.32 4.68 1oahB1 THR 442 HG23 -0.09 -0.03 -0.06 -0.04 1.22 1.00 1oahB1 LEU 443 H 0.10 0.53 -0.13 -0.55 8.37 8.31 1oahB1 LEU 443 HA 0.16 0.02 0.44 -0.75 4.35 4.22 1oahB1 LEU 443 HB2 0.06 0.10 0.14 -0.04 1.64 1.89 1oahB1 LEU 443 HB3 0.06 -0.04 -0.04 -0.04 1.64 1.57 1oahB1 LEU 443 HG 0.10 0.24 0.08 -0.04 1.64 2.02 1oahB1 LEU 443 HD13 0.04 -0.04 -0.08 -0.04 0.93 0.80 1oahB1 LEU 443 HD23 0.17 -0.02 0.02 -0.04 0.89 1.02 1oahB1 MET 444 H 0.06 0.49 -0.24 -0.55 8.47 8.24 1oahB1 MET 444 HA 0.02 0.02 0.44 -0.75 4.52 4.24 1oahB1 MET 444 HB2 0.02 0.05 0.12 -0.04 2.15 2.30 1oahB1 MET 444 HB3 0.02 0.11 0.18 -0.04 2.03 2.30 1oahB1 MET 444 HG2 -0.00 -0.02 -0.14 -0.04 2.63 2.43 1oahB1 MET 444 HG3 -0.00 -0.04 0.05 -0.04 2.56 2.53 1oahB1 MET 444 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.03 1oahB1 THR 445 H 0.06 0.57 -0.03 -0.55 8.28 8.33 1oahB1 THR 445 HA -0.08 0.00 0.47 -0.75 4.39 4.03 1oahB1 THR 445 HB 0.13 0.10 0.13 -0.04 4.32 4.63 1oahB1 THR 445 HG23 -0.40 -0.02 -0.07 -0.04 1.22 0.69 1oahB1 SER 446 H 0.10 0.56 -0.25 -0.55 8.46 8.33 1oahB1 SER 446 HA -0.07 0.00 0.48 -0.75 4.49 4.15 1oahB1 SER 446 HB2 0.28 -0.05 0.09 -0.04 3.95 4.23 1oahB1 SER 446 HB3 0.17 0.15 0.24 -0.04 3.93 4.45 1oahB1 MET 447 H 0.03 0.55 -0.12 -0.55 8.47 8.38 1oahB1 MET 447 HA 0.00 0.01 0.38 -0.75 4.52 4.16 1oahB1 MET 447 HB2 -0.00 -0.01 0.13 -0.04 2.15 2.24 1oahB1 MET 447 HB3 -0.01 0.13 0.18 -0.04 2.03 2.29 1oahB1 MET 447 HG2 -0.03 -0.02 -0.25 -0.04 2.63 2.30 1oahB1 MET 447 HG3 -0.03 -0.04 0.03 -0.04 2.56 2.49 1oahB1 MET 447 HE3 -0.03 0.00 -0.11 -0.04 2.10 1.92 1oahB1 GLU 448 H -0.05 0.53 -0.14 -0.55 8.60 8.40 1oahB1 GLU 448 HA -0.05 -0.02 0.45 -0.75 4.29 3.92 1oahB1 GLU 448 HB2 -0.10 0.12 0.18 -0.04 2.09 2.25 1oahB1 GLU 448 HB3 -0.08 -0.06 0.03 -0.04 1.99 1.84 1oahB1 GLU 448 HG2 -0.04 -0.06 0.03 -0.04 2.34 2.23 1oahB1 GLU 448 HG3 -0.04 0.09 0.09 -0.04 2.34 2.44 1oahB1 CYS 449 H -0.14 0.65 -0.13 -0.55 8.50 8.34 1oahB1 CYS 449 HA -0.15 -0.02 0.47 -0.75 4.58 4.12 1oahB1 CYS 449 HB2 -0.20 0.14 0.24 -0.04 2.97 3.10 1oahB1 CYS 449 HB3 -0.21 0.06 0.12 -0.04 2.97 2.91 1oahB1 SER 450 H -0.06 0.59 -0.01 -0.55 8.46 8.44 1oahB1 SER 450 HA -0.07 0.02 0.34 -0.75 4.49 4.02 1oahB1 SER 450 HB2 -0.02 0.05 0.05 -0.04 3.95 3.99 1oahB1 SER 450 HB3 -0.03 0.10 -0.20 -0.04 3.93 3.77 1oahB1 GLN 451 H -0.05 0.70 -0.11 -0.55 8.47 8.46 1oahB1 GLN 451 HA -0.04 0.02 0.43 -0.75 4.36 4.01 1oahB1 GLN 451 HB2 -0.04 0.02 0.11 -0.04 2.15 2.20 1oahB1 GLN 451 HB3 -0.04 0.10 0.15 -0.04 2.02 2.19 1oahB1 GLN 451 HG2 -0.03 -0.02 -0.02 -0.04 2.40 2.29 1oahB1 GLN 451 HG3 -0.03 -0.04 -0.18 -0.04 2.39 2.09 1oahB1 GLN 451 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.95 1oahB1 GLN 451 HE22 -0.02 -0.07 0.02 -0.04 7.69 7.58 1oahB1 LYS 452 H -0.07 0.55 -0.23 -0.55 8.42 8.12 1oahB1 LYS 452 HA -0.05 -0.04 0.48 -0.75 4.32 3.95 1oahB1 LYS 452 HB2 -0.07 0.04 0.14 -0.04 1.87 1.94 1oahB1 LYS 452 HB3 -0.09 0.20 0.20 -0.04 1.79 2.06 1oahB1 LYS 452 HG2 -0.08 0.00 -0.01 -0.04 1.46 1.33 1oahB1 LYS 452 HG3 -0.07 -0.05 -0.13 -0.04 1.46 1.17 1oahB1 LYS 452 HD2 -0.05 -0.06 0.07 -0.04 1.69 1.61 1oahB1 LYS 452 HD3 -0.05 0.01 0.02 -0.04 1.68 1.62 1oahB1 LYS 452 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 1oahB1 LYS 452 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1oahB1 ALA 453 H -0.09 0.54 -0.14 -0.55 8.40 8.17 1oahB1 ALA 453 HA -0.10 -0.05 0.56 -0.75 4.34 3.99 1oahB1 ALA 453 HB3 -0.11 0.03 0.11 -0.04 1.41 1.40 1oahB1 VAL 454 H -0.06 0.56 -0.09 -0.55 8.24 8.10 1oahB1 VAL 454 HA -0.05 0.01 0.42 -0.75 4.13 3.75 1oahB1 VAL 454 HB -0.04 0.14 0.18 -0.04 2.12 2.36 1oahB1 VAL 454 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.75 1oahB1 VAL 454 HG23 -0.04 0.07 -0.09 -0.04 0.95 0.86 1oahB1 ASP 455 H -0.05 0.62 -0.12 -0.55 8.40 8.30 1oahB1 ASP 455 HA -0.01 -0.00 0.39 -0.75 4.63 4.25 1oahB1 ASP 455 HB2 -0.04 0.10 0.19 -0.04 2.71 2.92 1oahB1 ASP 455 HB3 -0.01 -0.08 -0.01 -0.04 2.70 2.56 1oahB1 LEU 456 H -0.08 0.73 -0.03 -0.55 8.37 8.44 1oahB1 LEU 456 HA -0.11 -0.04 0.44 -0.75 4.35 3.88 1oahB1 LEU 456 HB2 -0.11 0.06 0.18 -0.04 1.64 1.73 1oahB1 LEU 456 HB3 -0.12 0.01 0.03 -0.04 1.64 1.52 1oahB1 LEU 456 HG -0.07 0.15 0.11 -0.04 1.64 1.79 1oahB1 LEU 456 HD13 -0.08 -0.02 -0.16 -0.04 0.93 0.63 1oahB1 LEU 456 HD23 -0.07 -0.03 0.00 -0.04 0.89 0.75 1oahB1 ALA 457 H -0.11 0.72 -0.05 -0.55 8.40 8.41 1oahB1 ALA 457 HA -0.17 -0.01 0.33 -0.75 4.34 3.72 1oahB1 ALA 457 HB3 -0.10 0.04 -0.05 -0.04 1.41 1.26 1oahB1 THR 458 H -0.12 0.56 -0.32 -0.55 8.28 7.85 1oahB1 THR 458 HA -0.18 -0.03 0.36 -0.75 4.39 3.78 1oahB1 THR 458 HB -0.08 0.14 0.16 -0.04 4.32 4.49 1oahB1 THR 458 HG23 0.01 -0.06 -0.12 -0.04 1.22 1.01 1oahB1 GLU 459 H -0.29 0.70 -0.07 -0.55 8.60 8.40 1oahB1 GLU 459 HA -1.55 -0.04 0.44 -0.75 4.29 2.38 1oahB1 GLU 459 HB2 -0.25 0.02 0.12 -0.04 2.09 1.95 1oahB1 GLU 459 HB3 -0.22 0.14 0.18 -0.04 1.99 2.06 1oahB1 GLU 459 HG2 -0.19 -0.05 -0.22 -0.04 2.34 1.84 1oahB1 GLU 459 HG3 -0.20 -0.05 0.05 -0.04 2.34 2.10 1oahB1 ALA 460 H -0.25 0.63 -0.26 -0.55 8.40 7.98 1oahB1 ALA 460 HA -0.10 -0.11 0.40 -0.75 4.34 3.78 1oahB1 ALA 460 HB3 -0.26 0.04 0.12 -0.04 1.41 1.27 1oahB1 THR 461 H -0.26 0.40 -0.35 -0.55 8.28 7.52 1oahB1 THR 461 HA -0.10 0.22 0.77 -0.75 4.39 4.52 1oahB1 THR 461 HB -1.67 0.01 0.15 -0.04 4.32 2.76 1oahB1 THR 461 HG23 -0.22 0.13 0.03 -0.04 1.22 1.12 1oahB1 ASP 462 H -0.25 0.55 -0.43 -0.55 8.40 7.72 1oahB1 ASP 462 HA -0.06 0.02 0.34 -0.75 4.63 4.17 1oahB1 ASP 462 HB2 0.04 0.26 -0.57 -0.04 2.71 2.40 1oahB1 ASP 462 HB3 0.13 -0.04 0.28 -0.04 2.70 3.03 1oahB1 PHE 463 H -0.53 0.48 -0.14 -0.55 8.34 7.60 1oahB1 PHE 463 HA -0.07 0.01 0.20 -0.75 4.62 4.00 1oahB1 PHE 463 HB2 -0.01 0.23 -0.05 -0.04 3.15 3.28 1oahB1 PHE 463 HB3 -0.03 -0.07 0.11 -0.04 3.06 3.04 1oahB1 PHE 463 HD2 -0.02 0.05 -0.25 -0.04 7.28 7.01 1oahB1 PHE 463 HE2 -0.02 0.00 -0.04 -0.04 7.38 7.28 1oahB1 PHE 463 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 1oahB1 GLY 464 H -0.17 0.51 -0.67 -0.55 8.43 7.56 1oahB1 GLY 464 HA2 0.09 0.04 0.39 -0.51 4.01 4.02 1oahB1 GLY 464 HA3 -0.04 0.10 0.29 -0.51 4.01 3.85 1oahB1 ILE 465 H -0.24 0.09 -0.28 -0.55 8.25 7.26 1oahB1 ILE 465 HA 0.01 0.18 0.73 -0.75 4.18 4.34 1oahB1 ILE 465 HB -0.02 -0.01 0.06 -0.04 1.89 1.88 1oahB1 ILE 465 HG12 -0.23 -0.03 -0.02 -0.04 1.49 1.17 1oahB1 ILE 465 HG13 -0.09 -0.01 -0.26 -0.04 1.21 0.80 1oahB1 ILE 465 HG23 -0.15 0.01 -0.17 -0.04 0.93 0.58 1oahB1 ILE 465 HD13 -0.08 -0.00 -0.18 -0.04 0.88 0.58 1oahB1 ALA 466 H 0.02 0.38 -0.44 -0.55 8.40 7.82 1oahB1 ALA 466 HA 0.03 0.03 0.35 -0.75 4.34 3.99 1oahB1 ALA 466 HB3 0.10 0.01 0.04 -0.04 1.41 1.52 1oahB1 PRO 467 HA 0.02 0.04 0.40 -0.51 4.44 4.39 1oahB1 PRO 467 HB2 0.03 0.02 -0.01 -0.04 2.28 2.29 1oahB1 PRO 467 HB3 0.03 0.00 0.04 -0.04 2.02 2.05 1oahB1 PRO 467 HG2 0.05 0.11 0.05 -0.04 2.03 2.19 1oahB1 PRO 467 HG3 0.03 0.00 0.05 -0.04 2.03 2.08 1oahB1 PRO 467 HD2 0.05 0.21 -0.16 -0.04 3.68 3.74 1oahB1 PRO 467 HD3 0.05 0.12 0.08 -0.04 3.65 3.86 1oahB1 ALA 468 H 0.03 0.20 -0.31 -0.55 8.40 7.77 1oahB1 ALA 468 HA 0.02 0.02 0.40 -0.75 4.34 4.03 1oahB1 ALA 468 HB3 0.04 0.04 0.04 -0.04 1.41 1.49 1oahB1 LEU 469 H 0.02 0.42 -0.18 -0.55 8.37 8.08 1oahB1 LEU 469 HA 0.01 0.02 0.33 -0.75 4.35 3.95 1oahB1 LEU 469 HB2 0.01 0.10 0.07 -0.04 1.64 1.78 1oahB1 LEU 469 HB3 -0.00 -0.06 0.08 -0.04 1.64 1.62 1oahB1 LEU 469 HG 0.01 0.01 -0.02 -0.04 1.64 1.61 1oahB1 LEU 469 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1oahB1 LEU 469 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.77 1oahB1 ALA 470 H 0.01 0.30 -0.85 -0.55 8.40 7.31 1oahB1 ALA 470 HA 0.00 0.03 0.38 -0.75 4.34 3.99 1oahB1 ALA 470 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 1oahB1 GLY 471 H 0.00 0.26 -0.19 -0.55 8.43 7.96 1oahB1 GLY 471 HA2 -0.00 0.02 0.23 -0.51 4.01 3.75 1oahB1 GLY 471 HA3 -0.00 -0.02 0.33 -0.51 4.01 3.80 1oahB1 ASP 472 H -0.01 0.11 0.13 -0.55 8.40 8.08 1oahB1 ASP 472 HA -0.01 0.13 0.64 -0.75 4.63 4.62 1oahB1 ASP 472 HB2 -0.01 0.07 0.13 -0.04 2.71 2.86 1oahB1 ASP 472 HB3 -0.02 -0.05 0.18 -0.04 2.70 2.77 1oahB1 ILE 473 H -0.01 0.24 0.14 -0.55 8.25 8.06 1oahB1 ILE 473 HA -0.03 0.11 0.30 -0.75 4.18 3.81 1oahB1 ILE 473 HB -0.04 0.10 0.10 -0.04 1.89 2.00 1oahB1 ILE 473 HG12 -0.16 0.00 -0.03 -0.04 1.49 1.26 1oahB1 ILE 473 HG13 -0.17 0.04 -0.10 -0.04 1.21 0.94 1oahB1 ILE 473 HG23 0.03 0.01 -0.00 -0.04 0.93 0.93 1oahB1 ILE 473 HD13 -0.07 0.01 -0.02 -0.04 0.88 0.75 1oahB1 LYS 474 H 0.02 0.01 -0.33 -0.55 8.42 7.56 1oahB1 LYS 474 HA 0.06 0.28 0.26 -0.75 4.32 4.16 1oahB1 LYS 474 HB2 -0.04 -0.05 -0.04 -0.04 1.87 1.70 1oahB1 LYS 474 HB3 -0.10 0.05 0.04 -0.04 1.79 1.74 1oahB1 LYS 474 HG2 -0.10 0.06 0.00 -0.04 1.46 1.38 1oahB1 LYS 474 HG3 0.01 -0.08 0.03 -0.04 1.46 1.37 1oahB1 LYS 474 HD2 -0.10 0.01 0.00 -0.04 1.69 1.56 1oahB1 LYS 474 HD3 -0.23 0.02 0.02 -0.04 1.68 1.45 1oahB1 LYS 474 HE2 -0.08 0.02 0.01 -0.04 2.99 2.91 1oahB1 LYS 474 HE3 -0.06 -0.00 0.01 -0.04 2.99 2.90 1oahB1 LYS 475 H -0.02 0.35 -0.48 -0.55 8.42 7.72 1oahB1 LYS 475 HA -0.03 0.13 0.64 -0.75 4.32 4.30 1oahB1 LYS 475 HB2 -0.02 0.07 0.15 -0.04 1.87 2.04 1oahB1 LYS 475 HB3 -0.01 0.02 -0.01 -0.04 1.79 1.74 1oahB1 LYS 475 HG2 -0.02 0.05 -0.01 -0.04 1.46 1.44 1oahB1 LYS 475 HG3 -0.02 -0.10 -0.02 -0.04 1.46 1.28 1oahB1 LYS 475 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.62 1oahB1 LYS 475 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1oahB1 LYS 475 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1oahB1 LYS 475 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 1oahB1 LEU 476 H -0.02 0.21 -0.06 -0.55 8.37 7.95 1oahB1 LEU 476 HA -0.01 0.05 0.47 -0.75 4.35 4.10 1oahB1 LEU 476 HB2 -0.00 -0.03 0.04 -0.04 1.64 1.61 1oahB1 LEU 476 HB3 -0.03 0.02 0.03 -0.04 1.64 1.62 1oahB1 LEU 476 HG 0.03 0.01 -0.20 -0.04 1.64 1.44 1oahB1 LEU 476 HD13 0.04 -0.00 0.04 -0.04 0.93 0.96 1oahB1 LEU 476 HD23 0.04 0.01 -0.13 -0.04 0.89 0.76 1oahB1 VAL 477 H -0.09 0.64 -0.21 -0.55 8.24 8.03 1oahB1 VAL 477 HA -0.31 0.17 0.83 -0.75 4.13 4.06 1oahB1 VAL 477 HB -0.40 -0.03 0.07 -0.04 2.12 1.72 1oahB1 VAL 477 HG13 -1.67 -0.02 -0.12 -0.04 0.97 -0.87 1oahB1 VAL 477 HG23 -0.24 -0.01 -0.23 -0.04 0.95 0.42 1oahB1 PRO 478 HA -0.10 0.18 0.54 -0.51 4.44 4.55 1oahB1 PRO 478 HB2 -0.06 -0.04 0.03 -0.04 2.28 2.17 1oahB1 PRO 478 HB3 -0.06 -0.00 0.13 -0.04 2.02 2.04 1oahB1 PRO 478 HG2 -0.04 -0.02 0.08 -0.04 2.03 2.02 1oahB1 PRO 478 HG3 -0.05 0.17 0.03 -0.04 2.03 2.13 1oahB1 PRO 478 HD2 -0.10 -0.05 0.12 -0.04 3.68 3.61 1oahB1 PRO 478 HD3 -0.08 0.31 -0.45 -0.04 3.65 3.38 1oahB1 PRO 479 HA -0.11 -0.03 0.45 -0.51 4.44 4.23 1oahB1 PRO 479 HB2 -0.18 -0.03 -0.02 -0.04 2.28 2.00 1oahB1 PRO 479 HB3 -0.37 0.14 -0.07 -0.04 2.02 1.67 1oahB1 PRO 479 HG2 -0.35 -0.01 0.06 -0.04 2.03 1.70 1oahB1 PRO 479 HG3 -1.02 -0.01 0.04 -0.04 2.03 1.00 1oahB1 PRO 479 HD2 -0.17 0.08 0.24 -0.04 3.68 3.79 1oahB1 PRO 479 HD3 -0.25 0.20 0.29 -0.04 3.65 3.85 1oahB1 ILE 480 H 0.04 0.05 0.13 -0.55 8.25 7.92 1oahB1 ILE 480 HA 0.04 0.12 0.71 -0.75 4.18 4.30 1oahB1 ILE 480 HB 0.12 -0.12 0.07 -0.04 1.89 1.92 1oahB1 ILE 480 HG12 0.09 0.02 -0.06 -0.04 1.49 1.49 1oahB1 ILE 480 HG13 0.08 0.09 -0.04 -0.04 1.21 1.30 1oahB1 ILE 480 HG23 0.14 0.01 -0.28 -0.04 0.93 0.75 1oahB1 ILE 480 HD13 0.23 -0.02 -0.15 -0.04 0.88 0.89 1oahB1 LEU 481 H 0.05 0.21 0.10 -0.55 8.37 8.19 1oahB1 LEU 481 HA 0.07 0.13 0.42 -0.75 4.35 4.21 1oahB1 LEU 481 HB2 0.03 0.05 0.06 -0.04 1.64 1.74 1oahB1 LEU 481 HB3 0.07 -0.01 0.10 -0.04 1.64 1.76 1oahB1 LEU 481 HG 0.10 0.01 -0.19 -0.04 1.64 1.51 1oahB1 LEU 481 HD13 0.07 -0.01 0.03 -0.04 0.93 0.98 1oahB1 LEU 481 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 1oahB1 THR 482 H 0.15 0.13 -0.02 -0.55 8.28 8.00 1oahB1 THR 482 HA 0.12 0.21 0.93 -0.75 4.39 4.90 1oahB1 THR 482 HB 0.24 -0.00 0.06 -0.04 4.32 4.58 1oahB1 THR 482 HG23 0.05 -0.01 -0.13 -0.04 1.22 1.10 1oahB1 LEU 483 H 0.11 0.31 0.08 -0.55 8.37 8.32 1oahB1 LEU 483 HA 0.23 -0.02 0.48 -0.75 4.35 4.28 1oahB1 LEU 483 HB2 0.24 0.06 -0.16 -0.04 1.64 1.74 1oahB1 LEU 483 HB3 0.17 0.21 -0.03 -0.04 1.64 1.95 1oahB1 LEU 483 HG 0.27 -0.03 -0.35 -0.04 1.64 1.49 1oahB1 LEU 483 HD13 0.31 -0.04 -0.02 -0.04 0.93 1.15 1oahB1 LEU 483 HD23 0.10 0.01 -0.13 -0.04 0.89 0.83 1oahB1 SER 484 H 0.01 0.15 0.17 -0.55 8.46 8.24 1oahB1 SER 484 HA 0.10 0.32 0.90 -0.75 4.49 5.05 1oahB1 SER 484 HB2 -0.07 0.03 0.17 -0.04 3.95 4.04 1oahB1 SER 484 HB3 -0.04 0.12 -0.11 -0.04 3.93 3.86 1oahB1 ARG 485 H -0.38 0.24 0.15 -0.55 8.46 7.92 1oahB1 ARG 485 HA -0.53 0.15 0.40 -0.75 4.34 3.60 1oahB1 ARG 485 HB2 -0.36 -0.03 0.15 -0.04 1.90 1.61 1oahB1 ARG 485 HB3 -0.56 0.02 -0.01 -0.04 1.80 1.21 1oahB1 ARG 485 HG2 -0.96 0.02 0.02 -0.04 1.67 0.71 1oahB1 ARG 485 HG3 -1.27 0.02 0.05 -0.04 1.67 0.43 1oahB1 ARG 485 HD2 -0.07 0.03 0.04 -0.04 3.22 3.17 1oahB1 ARG 485 HD3 -0.10 -0.15 0.01 -0.04 3.22 2.95 1oahB1 LYS 486 H -0.38 0.05 -0.12 -0.55 8.42 7.42 1oahB1 LYS 486 HA -0.59 0.18 0.47 -0.75 4.32 3.63 1oahB1 LYS 486 HB2 -0.22 0.04 0.08 -0.04 1.87 1.73 1oahB1 LYS 486 HB3 -0.15 -0.07 0.08 -0.04 1.79 1.61 1oahB1 LYS 486 HG2 -0.06 -0.01 -0.06 -0.04 1.46 1.28 1oahB1 LYS 486 HG3 -0.14 0.01 -0.28 -0.04 1.46 1.01 1oahB1 LYS 486 HD2 -0.08 0.08 0.06 -0.04 1.69 1.70 1oahB1 LYS 486 HD3 0.09 -0.01 0.02 -0.04 1.68 1.74 1oahB1 LYS 486 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1oahB1 LYS 486 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.91 1oahB1 LEU 487 H -0.23 0.00 -0.22 -0.55 8.37 7.38 1oahB1 LEU 487 HA -0.27 0.07 0.41 -0.75 4.35 3.79 1oahB1 LEU 487 HB2 -0.35 -0.15 0.13 -0.04 1.64 1.23 1oahB1 LEU 487 HB3 -1.26 0.07 -0.00 -0.04 1.64 0.41 1oahB1 LEU 487 HG -0.31 -0.08 -0.00 -0.04 1.64 1.22 1oahB1 LEU 487 HD13 -0.46 0.01 -0.09 -0.04 0.93 0.35 1oahB1 LEU 487 HD23 -0.56 0.02 -0.01 -0.04 0.89 0.29 1oahB1 GLN 488 H -0.08 0.51 -0.21 -0.55 8.47 8.14 1oahB1 GLN 488 HA 0.14 0.06 0.34 -0.75 4.36 4.15 1oahB1 GLN 488 HB2 0.15 0.00 0.06 -0.04 2.15 2.32 1oahB1 GLN 488 HB3 0.01 0.06 0.03 -0.04 2.02 2.09 1oahB1 GLN 488 HG2 0.08 0.08 0.16 -0.04 2.40 2.68 1oahB1 GLN 488 HG3 0.15 -0.02 0.00 -0.04 2.39 2.48 1oahB1 GLN 488 HE21 0.11 -0.09 -0.00 -0.04 6.97 6.95 1oahB1 GLN 488 HE22 0.08 0.58 0.07 -0.04 7.69 8.38 1oahB1 GLN 489 H -0.09 0.30 -0.90 -0.55 8.47 7.23 1oahB1 GLN 489 HA -0.03 0.22 0.66 -0.75 4.36 4.46 1oahB1 GLN 489 HB2 -0.10 0.18 0.12 -0.04 2.15 2.30 1oahB1 GLN 489 HB3 -0.05 -0.14 0.05 -0.04 2.02 1.84 1oahB1 GLN 489 HG2 -0.11 0.15 -0.22 -0.04 2.40 2.18 1oahB1 GLN 489 HG3 -0.23 0.13 0.02 -0.04 2.39 2.26 1oahB1 GLN 489 HE21 -0.16 0.16 0.07 -0.04 6.97 6.99 1oahB1 GLN 489 HE22 -0.43 -0.02 -0.06 -0.04 7.69 7.13 1oahB1 ASP 490 H 0.03 0.59 -0.18 -0.55 8.40 8.30 1oahB1 ASP 490 HA 0.04 0.21 0.90 -0.75 4.63 5.03 1oahB1 ASP 490 HB2 0.00 0.03 0.03 -0.04 2.71 2.74 1oahB1 ASP 490 HB3 0.09 0.12 0.29 -0.04 2.70 3.16 1oahB1 PRO 491 HA 0.06 0.14 0.40 -0.51 4.44 4.53 1oahB1 PRO 491 HB2 0.04 -0.04 0.05 -0.04 2.28 2.28 1oahB1 PRO 491 HB3 0.03 0.07 0.07 -0.04 2.02 2.15 1oahB1 PRO 491 HG2 0.03 0.01 0.10 -0.04 2.03 2.12 1oahB1 PRO 491 HG3 0.03 0.08 0.07 -0.04 2.03 2.17 1oahB1 PRO 491 HD2 0.03 0.04 0.31 -0.04 3.68 4.02 1oahB1 PRO 491 HD3 0.03 0.44 0.00 -0.04 3.65 4.09 1oahB1 GLU 492 H 0.06 0.11 -0.24 -0.55 8.60 7.98 1oahB1 GLU 492 HA 0.04 0.12 0.39 -0.75 4.29 4.09 1oahB1 GLU 492 HB2 0.06 -0.02 0.02 -0.04 2.09 2.11 1oahB1 GLU 492 HB3 0.05 0.03 0.03 -0.04 1.99 2.06 1oahB1 GLU 492 HG2 0.04 -0.03 0.01 -0.04 2.34 2.32 1oahB1 GLU 492 HG3 0.03 0.00 0.01 -0.04 2.34 2.34 1oahB1 PHE 493 H 0.20 0.29 -0.30 -0.55 8.34 7.98 1oahB1 PHE 493 HA 0.02 0.06 0.57 -0.75 4.62 4.51 1oahB1 PHE 493 HB2 0.02 -0.10 0.10 -0.04 3.15 3.13 1oahB1 PHE 493 HB3 0.02 0.29 0.20 -0.04 3.06 3.53 1oahB1 PHE 493 HD2 0.03 0.05 -0.12 -0.04 7.28 7.19 1oahB1 PHE 493 HE2 0.05 -0.02 -0.05 -0.04 7.38 7.31 1oahB1 PHE 493 HZ 0.05 0.36 -0.03 -0.04 7.32 7.66 1oahB1 LEU 494 H 0.14 0.42 -0.05 -0.55 8.37 8.34 1oahB1 LEU 494 HA -0.13 -0.03 0.20 -0.75 4.35 3.64 1oahB1 LEU 494 HB2 0.05 0.06 0.02 -0.04 1.64 1.73 1oahB1 LEU 494 HB3 0.04 0.17 -0.17 -0.04 1.64 1.64 1oahB1 LEU 494 HG 0.18 0.04 -0.13 -0.04 1.64 1.69 1oahB1 LEU 494 HD13 0.08 0.06 -0.25 -0.04 0.93 0.78 1oahB1 LEU 494 HD23 0.21 -0.02 -0.10 -0.04 0.89 0.94 1oahB1 LYS 495 H -0.03 0.25 -0.54 -0.55 8.42 7.54 1oahB1 LYS 495 HA -0.01 0.09 0.36 -0.75 4.32 4.01 1oahB1 LYS 495 HB2 -0.01 0.09 0.01 -0.04 1.87 1.92 1oahB1 LYS 495 HB3 -0.00 -0.06 0.02 -0.04 1.79 1.71 1oahB1 LYS 495 HG2 0.01 -0.01 0.00 -0.04 1.46 1.43 1oahB1 LYS 495 HG3 0.01 0.21 0.02 -0.04 1.46 1.67 1oahB1 LYS 495 HD2 0.02 -0.06 -0.06 -0.04 1.69 1.56 1oahB1 LYS 495 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1oahB1 LYS 495 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1oahB1 LYS 495 HE3 0.02 0.01 -0.09 -0.04 2.99 2.89 1oahB1 GLN 496 H -0.19 0.50 -0.43 -0.55 8.47 7.81 1oahB1 GLN 496 HA -0.06 0.03 0.34 -0.75 4.36 3.92 1oahB1 GLN 496 HB2 -0.33 0.13 0.10 -0.04 2.15 2.01 1oahB1 GLN 496 HB3 -0.11 -0.09 0.15 -0.04 2.02 1.93 1oahB1 GLN 496 HG2 -0.04 -0.07 0.05 -0.04 2.40 2.30 1oahB1 GLN 496 HG3 -0.09 0.21 0.15 -0.04 2.39 2.62 1oahB1 GLN 496 HE21 0.15 -0.10 0.00 -0.04 6.97 6.98 1oahB1 GLN 496 HE22 0.07 0.11 -0.00 -0.04 7.69 7.83 1oahB1 ASN 497 H -0.08 0.37 -0.47 -0.55 8.53 7.81 1oahB1 ASN 497 HA -0.01 0.21 0.72 -0.75 4.76 4.92 1oahB1 ASN 497 HB2 -0.06 0.11 -0.13 -0.04 2.88 2.76 1oahB1 ASN 497 HB3 -0.05 -0.07 0.01 -0.04 2.79 2.64 1oahB1 ASN 497 HD21 -0.03 0.36 -0.08 -0.04 7.03 7.24 1oahB1 ASN 497 HD22 -0.03 0.03 -0.03 -0.04 7.74 7.67 1oahB1 PRO 498 HA 0.11 0.11 0.34 -0.51 4.44 4.49 1oahB1 PRO 498 HB2 0.25 0.04 -0.01 -0.04 2.28 2.51 1oahB1 PRO 498 HB3 0.14 0.03 0.12 -0.04 2.02 2.26 1oahB1 PRO 498 HG2 0.00 0.19 0.14 -0.04 2.03 2.32 1oahB1 PRO 498 HG3 0.04 0.04 0.12 -0.04 2.03 2.18 1oahB1 PRO 498 HD2 0.00 0.10 0.22 -0.04 3.68 3.97 1oahB1 PRO 498 HD3 0.01 0.19 0.20 -0.04 3.65 4.01 1oahB1 TRP 499 H 0.29 0.07 -0.27 -0.55 7.97 7.51 1oahB1 TRP 499 HA 0.04 0.23 0.80 -0.75 4.62 4.94 1oahB1 TRP 499 HB2 0.05 0.01 0.03 -0.04 3.23 3.28 1oahB1 TRP 499 HB3 0.05 0.00 -0.05 -0.04 3.23 3.19 1oahB1 TRP 499 HD1 0.04 0.01 -0.45 -0.04 7.22 6.78 1oahB1 TRP 499 HE1 0.04 0.03 -0.10 -0.04 10.20 10.13 1oahB1 TRP 499 HE3 0.09 -0.00 0.01 -0.04 7.59 7.65 1oahB1 TRP 499 HZ2 0.03 -0.02 -0.14 -0.04 7.44 7.27 1oahB1 TRP 499 HZ3 0.02 0.09 -0.18 -0.04 7.13 7.02 1oahB1 TRP 499 HH2 -0.06 -0.02 -0.02 -0.04 7.19 7.04 1oahB1 THR 500 H 0.16 0.07 -0.08 -0.55 8.28 7.88 1oahB1 THR 500 HA 0.11 0.02 0.41 -0.75 4.39 4.18 1oahB1 THR 500 HB 0.04 -0.03 0.06 -0.04 4.32 4.35 1oahB1 THR 500 HG23 0.09 -0.02 -0.01 -0.04 1.22 1.24 1oahB1 ARG 501 H 0.08 0.34 -0.34 -0.55 8.46 7.98 1oahB1 ARG 501 HA 0.03 0.00 0.23 -0.75 4.34 3.85 1oahB1 ARG 501 HB2 0.05 0.24 0.09 -0.04 1.90 2.24 1oahB1 ARG 501 HB3 0.07 0.12 -0.08 -0.04 1.80 1.86 1oahB1 ARG 501 HG2 0.03 -0.04 -0.03 -0.04 1.67 1.59 1oahB1 ARG 501 HG3 0.02 -0.06 -0.01 -0.04 1.67 1.58 1oahB1 ARG 501 HD2 0.02 0.13 -0.05 -0.04 3.22 3.28 1oahB1 ARG 501 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 1oahB1 LEU 502 H 0.05 0.35 -0.66 -0.55 8.37 7.56 1oahB1 LEU 502 HA 0.00 0.05 0.49 -0.75 4.35 4.14 1oahB1 LEU 502 HB2 -0.08 0.03 -0.01 -0.04 1.64 1.53 1oahB1 LEU 502 HB3 -0.07 0.04 0.13 -0.04 1.64 1.70 1oahB1 LEU 502 HG 0.01 0.11 0.10 -0.04 1.64 1.82 1oahB1 LEU 502 HD13 -0.34 -0.03 0.05 -0.04 0.93 0.57 1oahB1 LEU 502 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 1oahB1 LEU 503 H 0.04 0.50 -0.36 -0.55 8.37 8.00 1oahB1 LEU 503 HA 0.02 0.08 0.69 -0.75 4.35 4.39 1oahB1 LEU 503 HB2 0.07 0.12 0.07 -0.04 1.64 1.86 1oahB1 LEU 503 HB3 0.07 0.03 0.04 -0.04 1.64 1.74 1oahB1 LEU 503 HG 0.04 0.04 0.00 -0.04 1.64 1.69 1oahB1 LEU 503 HD13 0.09 -0.04 -0.01 -0.04 0.93 0.93 1oahB1 LEU 503 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 1oahB1 PRO 504 HA 0.03 0.07 0.60 -0.51 4.44 4.64 1oahB1 PRO 504 HB2 0.04 0.06 -0.13 -0.04 2.28 2.21 1oahB1 PRO 504 HB3 0.03 -0.02 0.07 -0.04 2.02 2.06 1oahB1 PRO 504 HG2 0.04 -0.02 0.05 -0.04 2.03 2.06 1oahB1 PRO 504 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 1oahB1 PRO 504 HD2 0.05 0.03 0.19 -0.04 3.68 3.91 1oahB1 PRO 504 HD3 0.03 0.19 0.26 -0.04 3.65 4.09 1oahB1 ALA 505 H 0.03 0.04 0.12 -0.55 8.40 8.05 1oahB1 ALA 505 HA 0.05 0.26 0.57 -0.75 4.34 4.47 1oahB1 ALA 505 HB3 0.03 -0.02 0.03 -0.04 1.41 1.41 1oahB1 LEU 506 H 0.01 0.67 0.25 -0.55 8.37 8.75 1oahB1 LEU 506 HA 0.01 0.08 0.63 -0.75 4.35 4.32 1oahB1 LEU 506 HB2 -0.06 -0.01 -0.14 -0.04 1.64 1.38 1oahB1 LEU 506 HB3 -0.04 -0.02 0.02 -0.04 1.64 1.56 1oahB1 LEU 506 HG 0.03 0.14 -0.04 -0.04 1.64 1.73 1oahB1 LEU 506 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.80 1oahB1 LEU 506 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 1oahB1 PRO 507 HA 0.00 -0.00 0.39 -0.51 4.44 4.33 1oahB1 PRO 507 HB2 0.01 0.02 -0.06 -0.04 2.28 2.21 1oahB1 PRO 507 HB3 0.01 -0.01 0.08 -0.04 2.02 2.07 1oahB1 PRO 507 HG2 0.02 -0.03 0.07 -0.04 2.03 2.05 1oahB1 PRO 507 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 1oahB1 PRO 507 HD2 0.00 0.06 0.15 -0.04 3.68 3.86 1oahB1 PRO 507 HD3 0.01 0.19 0.22 -0.04 3.65 4.03 1oahB1 LYS 508 H 0.00 0.05 0.20 -0.55 8.42 8.12 1oahB1 LYS 508 HA -0.01 0.08 0.56 -0.75 4.32 4.19 1oahB1 LYS 508 HB2 0.00 0.03 0.21 -0.04 1.87 2.06 1oahB1 LYS 508 HB3 0.01 -0.06 0.14 -0.04 1.79 1.84 1oahB1 LYS 508 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 1oahB1 LYS 508 HG3 0.01 -0.02 -0.06 -0.04 1.46 1.35 1oahB1 LYS 508 HD2 -0.01 0.10 0.09 -0.04 1.69 1.82 1oahB1 LYS 508 HD3 -0.00 0.02 0.06 -0.04 1.68 1.71 1oahB1 LYS 508 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 1oahB1 LYS 508 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.94 1oahB1 ALA 509 H 0.01 0.22 0.22 -0.55 8.40 8.31 1oahB1 ALA 509 HA 0.04 0.01 0.67 -0.75 4.34 4.31 1oahB1 ALA 509 HB3 0.08 0.04 -0.09 -0.04 1.41 1.39 1oahB1 GLU 510 H 0.05 0.10 0.11 -0.55 8.60 8.32 1oahB1 GLU 510 HA 0.10 0.06 0.57 -0.75 4.29 4.27 1oahB1 GLU 510 HB2 0.01 0.00 0.03 -0.04 2.09 2.09 1oahB1 GLU 510 HB3 0.00 0.09 0.04 -0.04 1.99 2.08 1oahB1 GLU 510 HG2 0.02 -0.06 -0.02 -0.04 2.34 2.25 1oahB1 GLU 510 HG3 0.00 0.01 0.01 -0.04 2.34 2.33 1oahB1 GLN 511 H 0.04 0.07 0.16 -0.55 8.47 8.19 1oahB1 GLN 511 HA -0.59 0.10 0.58 -0.75 4.36 3.70 1oahB1 GLN 511 HB2 -0.12 -0.04 0.12 -0.04 2.15 2.07 1oahB1 GLN 511 HB3 -0.13 -0.03 0.08 -0.04 2.02 1.90 1oahB1 GLN 511 HG2 -0.28 0.09 -0.12 -0.04 2.40 2.05 1oahB1 GLN 511 HG3 -1.01 -0.02 0.06 -0.04 2.39 1.38 1oahB1 GLN 511 HE21 -0.06 -0.09 0.07 -0.04 6.97 6.85 1oahB1 GLN 511 HE22 -0.13 0.52 0.20 -0.04 7.69 8.24 1oahB1 VAL 512 H -0.27 0.66 0.42 -0.55 8.24 8.50 1oahB1 VAL 512 HA -0.18 0.10 0.87 -0.75 4.13 4.17 1oahB1 VAL 512 HB -0.12 0.09 -0.01 -0.04 2.12 2.04 1oahB1 VAL 512 HG13 -0.41 -0.03 -0.04 -0.04 0.97 0.45 1oahB1 VAL 512 HG23 -0.08 0.06 -0.22 -0.04 0.95 0.67 1oahB1 TRP 513 H -0.04 0.29 0.24 -0.55 7.97 7.91 1oahB1 TRP 513 HA -0.07 0.31 1.01 -0.75 4.62 5.12 1oahB1 TRP 513 HB2 -0.13 -0.05 0.15 -0.04 3.23 3.15 1oahB1 TRP 513 HB3 -0.07 0.10 -0.13 -0.04 3.23 3.09 1oahB1 TRP 513 HD1 -0.07 -0.05 -0.09 -0.04 7.22 6.97 1oahB1 TRP 513 HE1 -0.02 0.29 0.07 -0.04 10.20 10.49 1oahB1 TRP 513 HE3 0.00 0.08 -0.60 -0.04 7.59 7.02 1oahB1 TRP 513 HZ2 -0.01 0.04 0.02 -0.04 7.44 7.45 1oahB1 TRP 513 HZ3 0.04 0.28 -0.36 -0.04 7.13 7.05 1oahB1 TRP 513 HH2 0.02 -0.14 -0.01 -0.04 7.19 7.02 1oahB1 GLU 514 H 0.20 0.57 0.03 -0.55 8.60 8.86 1oahB1 GLU 514 HA 0.06 0.17 0.62 -0.75 4.29 4.38 1oahB1 GLU 514 HB2 0.01 0.04 -0.06 -0.04 2.09 2.03 1oahB1 GLU 514 HB3 0.04 -0.04 0.08 -0.04 1.99 2.03 1oahB1 GLU 514 HG2 0.04 -0.07 -0.17 -0.04 2.34 2.10 1oahB1 GLU 514 HG3 0.03 0.05 0.03 -0.04 2.34 2.40 1oahB1 GLY 515 H 0.06 0.31 0.06 -0.55 8.43 8.31 1oahB1 GLY 515 HA2 0.06 0.17 0.30 -0.51 4.01 4.04 1oahB1 GLY 515 HA3 0.10 -0.06 0.55 -0.51 4.01 4.09 1oahB1 GLN 516 H 0.15 0.07 0.24 -0.55 8.47 8.39 1oahB1 GLN 516 HA 0.21 0.27 0.64 -0.75 4.36 4.74 1oahB1 GLN 516 HB2 0.16 -0.07 0.13 -0.04 2.15 2.34 1oahB1 GLN 516 HB3 0.21 -0.18 0.22 -0.04 2.02 2.23 1oahB1 GLN 516 HG2 0.17 0.36 0.01 -0.04 2.40 2.90 1oahB1 GLN 516 HG3 0.16 -0.10 -0.08 -0.04 2.39 2.32 1oahB1 GLN 516 HE21 0.15 0.35 0.10 -0.04 6.97 7.53 1oahB1 GLN 516 HE22 0.18 0.36 -0.22 -0.04 7.69 7.97 1oahB1 ASP 517 H 0.23 0.55 -0.08 -0.55 8.40 8.55 1oahB1 ASP 517 HA 0.13 0.03 0.73 -0.75 4.63 4.76 1oahB1 ASP 517 HB2 0.07 0.09 0.17 -0.04 2.71 3.00 1oahB1 ASP 517 HB3 0.02 0.08 -0.01 -0.04 2.70 2.75 1oahB1 ARG 518 H -0.15 0.08 0.24 -0.55 8.46 8.08 1oahB1 ARG 518 HA -1.20 0.19 0.71 -0.75 4.34 3.28 1oahB1 ARG 518 HB2 -0.97 -0.01 0.12 -0.04 1.90 0.99 1oahB1 ARG 518 HB3 -0.40 -0.05 0.11 -0.04 1.80 1.41 1oahB1 ARG 518 HG2 -0.55 -0.03 -0.04 -0.04 1.67 1.01 1oahB1 ARG 518 HG3 -1.37 0.06 0.04 -0.04 1.67 0.37 1oahB1 ARG 518 HD2 -0.27 -0.06 -0.01 -0.04 3.22 2.85 1oahB1 ARG 518 HD3 -0.30 0.03 -0.03 -0.04 3.22 2.89 1oahB1 ALA 519 H -0.46 0.57 0.25 -0.55 8.40 8.22 1oahB1 ALA 519 HA -0.16 0.10 0.58 -0.75 4.34 4.10 1oahB1 ALA 519 HB3 -0.11 0.02 -0.18 -0.04 1.41 1.10