============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 33 1.000 54.309 64.017 136.541 -99.200 -91.000 PHE 45 1.000 67.501 62.905 134.680 -99.200 -91.000 TYR 49 0.840 71.530 65.777 136.500 -99.200 -91.000 TYR 66 0.840 59.468 90.822 135.613 -99.200 -91.000 PHE 77 1.000 45.355 90.811 122.593 -99.200 -91.000 HIS 85 0.900 63.546 93.326 137.451 -99.200 -91.000 TYR 92 0.840 60.937 95.946 131.544 -99.200 -91.000 PHE 100 1.000 44.512 74.913 131.732 -99.200 -91.000 PHE 110 1.000 49.900 80.891 120.217 -99.200 -91.000 PHE 111 1.000 55.041 78.527 122.021 -99.200 -91.000 TRP 112 1.040 58.073 77.523 119.168 -99.200 -91.000 TRP6 112 1.020 59.860 77.698 120.710 -99.200 -91.000 PHE 120 1.000 66.455 86.186 118.248 -99.200 -91.000 TRP 125 1.040 59.091 100.825 111.095 -99.200 -91.000 TRP6 125 1.020 57.931 102.830 111.557 -99.200 -91.000 PHE 130 1.000 63.029 95.772 126.867 -99.200 -91.000 PHE 133 1.000 59.685 85.182 133.343 -99.200 -91.000 TYR 138 0.840 49.989 81.160 133.671 -99.200 -91.000 TYR 140 0.840 55.204 83.891 133.470 -99.200 -91.000 TYR 145 0.840 53.031 100.903 129.463 -99.200 -91.000 TYR 158 0.840 42.990 112.518 119.965 -99.200 -91.000 TRP 164 1.040 46.443 114.253 112.982 -99.200 -91.000 TRP6 164 1.020 45.381 114.105 115.080 -99.200 -91.000 PHE 167 1.000 53.102 109.809 112.114 -99.200 -91.000 TYR 168 0.840 48.474 107.812 113.627 -99.200 -91.000 HIS 180 0.900 54.548 92.277 104.082 -99.200 -91.000 HIS 186 0.900 50.182 91.244 112.021 -99.200 -91.000 HIS 199 0.900 59.737 109.803 122.289 -99.200 -91.000 HIS 201 0.900 57.136 108.844 115.509 -99.200 -91.000 PHE 207 1.000 54.832 91.176 115.793 -99.200 -91.000 HIS 220 0.900 54.182 76.055 104.218 -99.200 -91.000 TYR 230 0.840 40.353 96.297 110.262 -99.200 -91.000 TYR 244 0.840 47.402 77.049 101.946 -99.200 -91.000 TYR 245 0.840 46.418 83.624 103.125 -99.200 -91.000 TRP 251 1.040 50.882 95.150 100.731 -99.200 -91.000 TRP6 251 1.020 51.855 96.570 102.360 -99.200 -91.000 TRP 252 1.040 40.923 93.363 102.446 -99.200 -91.000 TRP6 252 1.020 39.481 93.536 100.571 -99.200 -91.000 PHE 257 1.000 45.138 102.103 110.253 -99.200 -91.000 PHE 259 1.000 35.351 102.989 104.086 -99.200 -91.000 PHE 268 1.000 34.604 95.560 102.447 -99.200 -91.000 TYR 269 0.840 29.051 97.578 111.988 -99.200 -91.000 TYR 277 0.840 31.925 84.514 103.911 -99.200 -91.000 HIS 283 0.900 36.146 92.696 96.585 -99.200 -91.000 PHE 289 1.000 35.323 105.384 99.238 -99.200 -91.000 HIS 298 0.900 46.150 112.450 94.753 -99.200 -91.000 PHE 306 1.000 46.973 99.724 100.080 -99.200 -91.000 HIS 325 0.900 47.927 106.522 95.815 -99.200 -91.000 PHE 327 1.000 46.456 109.257 101.929 -99.200 -91.000 PHE 328 1.000 51.104 106.464 101.546 -99.200 -91.000 TRP 333 1.040 55.079 112.337 107.081 -99.200 -91.000 TRP6 333 1.020 54.831 110.705 105.395 -99.200 -91.000 TRP 335 1.040 57.437 106.965 101.550 -99.200 -91.000 TRP6 335 1.020 55.833 105.673 102.746 -99.200 -91.000 PHE 358 1.000 47.621 100.644 126.908 -99.200 -91.000 PHE 363 1.000 49.829 70.432 130.688 -99.200 -91.000 PHE 369 1.000 58.327 61.669 128.530 -99.200 -91.000 PHE 376 1.000 54.772 74.780 126.203 -99.200 -91.000 PHE 379 1.000 58.431 81.450 125.347 -99.200 -91.000 TYR 381 0.840 65.994 86.834 123.795 -99.200 -91.000 TYR 382 0.840 67.025 84.679 131.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f2uB1 GLN 27 HA 0.00 -0.06 0.10 -0.75 4.36 3.65 2f2uB1 GLN 27 HB2 0.00 0.01 0.03 -0.04 2.15 2.16 2f2uB1 GLN 27 HB3 0.00 0.02 -0.05 -0.04 2.02 1.95 2f2uB1 GLN 27 HG2 0.01 0.02 0.01 -0.04 2.40 2.39 2f2uB1 GLN 27 HG3 0.00 -0.04 0.04 -0.04 2.39 2.35 2f2uB1 GLN 27 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 2f2uB1 GLN 27 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2f2uB1 ARG 28 H 0.00 0.20 0.09 -0.55 8.46 8.20 2f2uB1 ARG 28 HA 0.00 0.14 0.61 -0.75 4.34 4.34 2f2uB1 ARG 28 HB2 0.00 -0.04 0.16 -0.04 1.90 1.99 2f2uB1 ARG 28 HB3 0.00 0.03 0.04 -0.04 1.80 1.83 2f2uB1 ARG 28 HG2 0.00 0.00 0.01 -0.04 1.67 1.64 2f2uB1 ARG 28 HG3 0.00 0.00 0.03 -0.04 1.67 1.66 2f2uB1 ARG 28 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 2f2uB1 ARG 28 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18 2f2uB1 LYS 29 H 0.00 0.08 -0.01 -0.55 8.42 7.93 2f2uB1 LYS 29 HA 0.00 0.11 0.33 -0.75 4.32 4.00 2f2uB1 LYS 29 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.96 2f2uB1 LYS 29 HB3 -0.00 0.07 0.11 -0.04 1.79 1.93 2f2uB1 LYS 29 HG2 -0.00 -0.03 0.08 -0.04 1.46 1.47 2f2uB1 LYS 29 HG3 -0.00 0.04 0.09 -0.04 1.46 1.54 2f2uB1 LYS 29 HD2 -0.00 0.07 0.06 -0.04 1.69 1.78 2f2uB1 LYS 29 HD3 -0.00 0.03 0.06 -0.04 1.68 1.73 2f2uB1 LYS 29 HE2 -0.00 0.06 0.06 -0.04 2.99 3.06 2f2uB1 LYS 29 HE3 0.00 -0.07 0.10 -0.04 2.99 2.98 2f2uB1 LEU 30 H -0.00 0.16 0.03 -0.55 8.37 8.02 2f2uB1 LEU 30 HA -0.00 -0.06 0.37 -0.75 4.35 3.90 2f2uB1 LEU 30 HB2 0.00 0.04 -0.00 -0.04 1.64 1.64 2f2uB1 LEU 30 HB3 -0.00 0.03 0.11 -0.04 1.64 1.73 2f2uB1 LEU 30 HG 0.00 0.07 -0.19 -0.04 1.64 1.47 2f2uB1 LEU 30 HD13 0.00 0.02 -0.06 -0.04 0.93 0.85 2f2uB1 LEU 30 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 2f2uB1 GLU 31 H 0.01 0.25 -0.64 -0.55 8.60 7.67 2f2uB1 GLU 31 HA 0.01 -0.01 0.44 -0.75 4.29 3.98 2f2uB1 GLU 31 HB2 0.01 0.14 0.03 -0.04 2.09 2.22 2f2uB1 GLU 31 HB3 0.01 -0.07 0.12 -0.04 1.99 2.01 2f2uB1 GLU 31 HG2 0.01 -0.10 0.04 -0.04 2.34 2.24 2f2uB1 GLU 31 HG3 0.01 -0.08 -0.21 -0.04 2.34 2.01 2f2uB1 ALA 32 H 0.01 0.47 -0.31 -0.55 8.40 8.01 2f2uB1 ALA 32 HA 0.01 0.09 0.52 -0.75 4.34 4.21 2f2uB1 ALA 32 HB3 0.00 -0.02 -0.02 -0.04 1.41 1.33 2f2uB1 LEU 33 H 0.00 0.06 0.02 -0.55 8.37 7.91 2f2uB1 LEU 33 HA 0.00 0.00 0.41 -0.75 4.35 4.01 2f2uB1 LEU 33 HB2 0.00 0.17 0.17 -0.04 1.64 1.94 2f2uB1 LEU 33 HB3 -0.00 -0.01 -0.06 -0.04 1.64 1.54 2f2uB1 LEU 33 HG -0.01 -0.09 0.09 -0.04 1.64 1.60 2f2uB1 LEU 33 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 2f2uB1 LEU 33 HD23 -0.01 0.00 0.03 -0.04 0.89 0.86 2f2uB1 ILE 34 H 0.01 0.30 -0.32 -0.55 8.25 7.69 2f2uB1 ILE 34 HA 0.03 0.07 0.24 -0.75 4.18 3.76 2f2uB1 ILE 34 HB 0.02 0.16 0.01 -0.04 1.89 2.04 2f2uB1 ILE 34 HG12 0.02 -0.05 0.01 -0.04 1.49 1.44 2f2uB1 ILE 34 HG13 0.02 0.23 0.04 -0.04 1.21 1.46 2f2uB1 ILE 34 HG23 0.03 -0.03 -0.06 -0.04 0.93 0.83 2f2uB1 ILE 34 HD13 0.01 -0.04 -0.03 -0.04 0.88 0.78 2f2uB1 ARG 35 H 0.02 0.55 -0.55 -0.55 8.46 7.93 2f2uB1 ARG 35 HA 0.03 0.02 0.66 -0.75 4.34 4.31 2f2uB1 ARG 35 HB2 0.02 0.01 0.14 -0.04 1.90 2.03 2f2uB1 ARG 35 HB3 0.02 0.05 0.12 -0.04 1.80 1.95 2f2uB1 ARG 35 HG2 0.03 -0.02 0.00 -0.04 1.67 1.64 2f2uB1 ARG 35 HG3 0.03 -0.03 0.09 -0.04 1.67 1.72 2f2uB1 ARG 35 HD2 0.02 -0.03 0.02 -0.04 3.22 3.18 2f2uB1 ARG 35 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 2f2uB1 ASP 36 H 0.02 0.29 0.04 -0.55 8.40 8.19 2f2uB1 ASP 36 HA 0.03 0.09 0.48 -0.75 4.63 4.48 2f2uB1 ASP 36 HB2 0.00 -0.02 0.08 -0.04 2.71 2.73 2f2uB1 ASP 36 HB3 -0.00 0.07 0.21 -0.04 2.70 2.94 2f2uB1 PRO 37 HA 0.15 0.07 0.53 -0.51 4.44 4.69 2f2uB1 PRO 37 HB2 0.31 0.01 0.07 -0.04 2.28 2.63 2f2uB1 PRO 37 HB3 0.24 0.08 0.18 -0.04 2.02 2.48 2f2uB1 PRO 37 HG2 0.11 0.03 0.15 -0.04 2.03 2.28 2f2uB1 PRO 37 HG3 0.08 0.12 0.19 -0.04 2.03 2.38 2f2uB1 PRO 37 HD2 0.07 0.03 0.25 -0.04 3.68 3.98 2f2uB1 PRO 37 HD3 0.05 0.16 0.35 -0.04 3.65 4.17 2f2uB1 ARG 38 H -0.04 0.04 -0.20 -0.55 8.46 7.70 2f2uB1 ARG 38 HA -0.30 0.23 0.71 -0.75 4.34 4.23 2f2uB1 ARG 38 HB2 -0.41 -0.02 0.05 -0.04 1.90 1.47 2f2uB1 ARG 38 HB3 -0.25 -0.04 -0.01 -0.04 1.80 1.46 2f2uB1 ARG 38 HG2 -0.46 -0.02 0.09 -0.04 1.67 1.25 2f2uB1 ARG 38 HG3 -1.74 0.06 0.03 -0.04 1.67 -0.03 2f2uB1 ARG 38 HD2 -0.29 -0.05 0.00 -0.04 3.22 2.84 2f2uB1 ARG 38 HD3 -0.47 0.03 -0.00 -0.04 3.22 2.74 2f2uB1 SER 39 H 0.00 0.35 -0.47 -0.55 8.46 7.79 2f2uB1 SER 39 HA -0.04 0.11 0.56 -0.75 4.49 4.38 2f2uB1 SER 39 HB2 -0.01 -0.11 0.07 -0.04 3.95 3.86 2f2uB1 SER 39 HB3 0.02 0.39 0.12 -0.04 3.93 4.42 2f2uB1 PRO 40 HA -0.00 0.16 0.41 -0.51 4.44 4.49 2f2uB1 PRO 40 HB2 -0.03 -0.04 -0.02 -0.04 2.28 2.15 2f2uB1 PRO 40 HB3 -0.06 0.05 0.07 -0.04 2.02 2.03 2f2uB1 PRO 40 HG2 -0.05 -0.01 0.07 -0.04 2.03 2.00 2f2uB1 PRO 40 HG3 -0.07 0.11 0.08 -0.04 2.03 2.11 2f2uB1 PRO 40 HD2 -0.03 0.01 0.18 -0.04 3.68 3.80 2f2uB1 PRO 40 HD3 -0.05 0.25 0.27 -0.04 3.65 4.09 2f2uB1 ILE 41 H 0.01 0.07 -0.31 -0.55 8.25 7.47 2f2uB1 ILE 41 HA 0.03 0.30 1.15 -0.75 4.18 4.91 2f2uB1 ILE 41 HB 0.02 -0.01 0.16 -0.04 1.89 2.02 2f2uB1 ILE 41 HG12 0.00 -0.02 -0.04 -0.04 1.49 1.39 2f2uB1 ILE 41 HG13 -0.00 -0.04 -0.04 -0.04 1.21 1.08 2f2uB1 ILE 41 HG23 0.00 -0.00 -0.15 -0.04 0.93 0.73 2f2uB1 ILE 41 HD13 0.01 0.02 -0.34 -0.04 0.88 0.53 2f2uB1 ASN 42 H 0.05 0.34 -0.32 -0.55 8.53 8.05 2f2uB1 ASN 42 HA 0.04 0.12 0.59 -0.75 4.76 4.75 2f2uB1 ASN 42 HB2 0.06 -0.09 0.15 -0.04 2.88 2.96 2f2uB1 ASN 42 HB3 0.06 0.30 -0.02 -0.04 2.79 3.09 2f2uB1 ASN 42 HD21 0.13 0.04 0.02 -0.04 7.03 7.18 2f2uB1 ASN 42 HD22 0.09 0.12 0.07 -0.04 7.74 7.98 2f2uB1 VAL 43 H 0.06 0.41 0.22 -0.55 8.24 8.38 2f2uB1 VAL 43 HA 0.06 0.05 0.34 -0.75 4.13 3.82 2f2uB1 VAL 43 HB 0.07 0.03 0.15 -0.04 2.12 2.33 2f2uB1 VAL 43 HG13 0.07 -0.01 -0.08 -0.04 0.97 0.91 2f2uB1 VAL 43 HG23 0.04 0.05 0.08 -0.04 0.95 1.08 2f2uB1 GLU 44 H 0.08 0.20 -0.13 -0.55 8.60 8.20 2f2uB1 GLU 44 HA 0.09 0.05 0.39 -0.75 4.29 4.07 2f2uB1 GLU 44 HB2 0.05 0.10 -0.00 -0.04 2.09 2.19 2f2uB1 GLU 44 HB3 0.00 0.03 -0.19 -0.04 1.99 1.80 2f2uB1 GLU 44 HG2 -0.24 -0.00 -0.16 -0.04 2.34 1.90 2f2uB1 GLU 44 HG3 0.07 -0.02 -0.03 -0.04 2.34 2.32 2f2uB1 SER 45 H 0.08 0.22 -0.33 -0.55 8.46 7.88 2f2uB1 SER 45 HA 0.12 -0.10 0.49 -0.75 4.49 4.25 2f2uB1 SER 45 HB2 0.07 0.08 0.00 -0.04 3.95 4.06 2f2uB1 SER 45 HB3 0.08 0.06 0.04 -0.04 3.93 4.07 2f2uB1 LEU 46 H 0.06 0.59 -0.16 -0.55 8.37 8.32 2f2uB1 LEU 46 HA 0.05 0.02 0.39 -0.75 4.35 4.06 2f2uB1 LEU 46 HB2 0.05 0.09 0.10 -0.04 1.64 1.83 2f2uB1 LEU 46 HB3 0.04 -0.07 0.00 -0.04 1.64 1.58 2f2uB1 LEU 46 HG 0.04 0.31 -0.13 -0.04 1.64 1.82 2f2uB1 LEU 46 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 2f2uB1 LEU 46 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 2f2uB1 LEU 47 H 0.07 0.63 -0.18 -0.55 8.37 8.35 2f2uB1 LEU 47 HA 0.07 -0.00 0.46 -0.75 4.35 4.11 2f2uB1 LEU 47 HB2 0.09 0.12 0.14 -0.04 1.64 1.95 2f2uB1 LEU 47 HB3 0.09 -0.05 -0.01 -0.04 1.64 1.63 2f2uB1 LEU 47 HG 0.07 0.08 0.05 -0.04 1.64 1.80 2f2uB1 LEU 47 HD13 0.09 -0.01 -0.05 -0.04 0.93 0.92 2f2uB1 LEU 47 HD23 0.07 -0.02 -0.00 -0.04 0.89 0.90 2f2uB1 ASP 48 H 0.10 0.54 -0.19 -0.55 8.40 8.31 2f2uB1 ASP 48 HA 0.12 0.00 0.41 -0.75 4.63 4.41 2f2uB1 ASP 48 HB2 0.14 0.20 0.29 -0.04 2.71 3.29 2f2uB1 ASP 48 HB3 0.17 -0.05 0.05 -0.04 2.70 2.83 2f2uB1 GLY 49 H 0.09 0.57 -0.29 -0.55 8.43 8.25 2f2uB1 GLY 49 HA2 0.08 -0.02 0.39 -0.51 4.01 3.95 2f2uB1 GLY 49 HA3 0.06 0.10 0.31 -0.51 4.01 3.97 2f2uB1 LEU 50 H 0.06 0.49 -0.08 -0.55 8.37 8.29 2f2uB1 LEU 50 HA 0.05 0.01 0.40 -0.75 4.35 4.05 2f2uB1 LEU 50 HB2 0.01 0.04 0.11 -0.04 1.64 1.76 2f2uB1 LEU 50 HB3 0.05 0.10 0.15 -0.04 1.64 1.90 2f2uB1 LEU 50 HG 0.03 -0.05 -0.20 -0.04 1.64 1.38 2f2uB1 LEU 50 HD13 -0.16 -0.01 0.01 -0.04 0.93 0.73 2f2uB1 LEU 50 HD23 0.04 0.00 -0.03 -0.04 0.89 0.86 2f2uB1 ASN 51 H 0.08 0.67 -0.07 -0.55 8.53 8.66 2f2uB1 ASN 51 HA 0.08 -0.00 0.46 -0.75 4.76 4.53 2f2uB1 ASN 51 HB2 0.09 0.07 0.12 -0.04 2.88 3.12 2f2uB1 ASN 51 HB3 0.10 0.07 0.11 -0.04 2.79 3.04 2f2uB1 ASN 51 HD21 0.09 -0.07 -0.12 -0.04 7.03 6.90 2f2uB1 ASN 51 HD22 0.11 0.05 -0.22 -0.04 7.74 7.64 2f2uB1 SER 52 H 0.10 0.78 -0.17 -0.55 8.46 8.63 2f2uB1 SER 52 HA 0.11 -0.01 0.44 -0.75 4.49 4.27 2f2uB1 SER 52 HB2 0.11 0.17 0.04 -0.04 3.95 4.22 2f2uB1 SER 52 HB3 0.12 -0.18 -0.22 -0.04 3.93 3.60 2f2uB1 LEU 53 H 0.09 0.50 -0.30 -0.55 8.37 8.12 2f2uB1 LEU 53 HA 0.13 -0.01 0.46 -0.75 4.35 4.18 2f2uB1 LEU 53 HB2 0.03 0.09 0.10 -0.04 1.64 1.82 2f2uB1 LEU 53 HB3 0.10 0.11 0.15 -0.04 1.64 1.97 2f2uB1 LEU 53 HG -0.07 -0.03 -0.17 -0.04 1.64 1.33 2f2uB1 LEU 53 HD13 -0.08 -0.02 -0.00 -0.04 0.93 0.78 2f2uB1 LEU 53 HD23 -0.32 -0.00 -0.04 -0.04 0.89 0.48 2f2uB1 VAL 54 H 0.13 0.62 -0.04 -0.55 8.24 8.41 2f2uB1 VAL 54 HA 0.17 0.00 0.45 -0.75 4.13 3.99 2f2uB1 VAL 54 HB 0.07 0.12 0.14 -0.04 2.12 2.42 2f2uB1 VAL 54 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 2f2uB1 VAL 54 HG23 0.06 0.01 -0.03 -0.04 0.95 0.95 2f2uB1 LEU 55 H 0.06 0.55 -0.21 -0.55 8.37 8.23 2f2uB1 LEU 55 HA -0.06 0.03 0.38 -0.75 4.35 3.94 2f2uB1 LEU 55 HB2 0.06 0.06 0.14 -0.04 1.64 1.87 2f2uB1 LEU 55 HB3 0.04 -0.06 -0.05 -0.04 1.64 1.54 2f2uB1 LEU 55 HG 0.06 0.17 0.04 -0.04 1.64 1.86 2f2uB1 LEU 55 HD13 0.08 -0.03 -0.06 -0.04 0.93 0.89 2f2uB1 LEU 55 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 2f2uB1 ASP 56 H 0.08 0.44 -0.35 -0.55 8.40 8.02 2f2uB1 ASP 56 HA 0.17 0.11 0.64 -0.75 4.63 4.80 2f2uB1 ASP 56 HB2 0.20 0.27 0.19 -0.04 2.71 3.33 2f2uB1 ASP 56 HB3 0.13 -0.16 0.18 -0.04 2.70 2.81 2f2uB1 LEU 57 H 0.02 0.32 -0.34 -0.55 8.37 7.82 2f2uB1 LEU 57 HA 0.23 0.10 0.88 -0.75 4.35 4.81 2f2uB1 LEU 57 HB2 0.13 0.08 0.09 -0.04 1.64 1.90 2f2uB1 LEU 57 HB3 0.13 -0.08 0.02 -0.04 1.64 1.66 2f2uB1 LEU 57 HG 0.17 0.14 -0.06 -0.04 1.64 1.85 2f2uB1 LEU 57 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.82 2f2uB1 LEU 57 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.88 2f2uB1 ASP 58 H -0.24 0.46 -0.01 -0.55 8.40 8.06 2f2uB1 ASP 58 HA -0.09 0.03 0.48 -0.75 4.63 4.29 2f2uB1 ASP 58 HB2 -0.10 -0.03 0.12 -0.04 2.71 2.67 2f2uB1 ASP 58 HB3 -0.26 0.07 0.22 -0.04 2.70 2.68 2f2uB1 PHE 59 H 0.05 0.56 0.34 -0.55 8.34 8.73 2f2uB1 PHE 59 HA 0.03 0.17 0.68 -0.75 4.62 4.75 2f2uB1 PHE 59 HB2 0.05 -0.08 -0.09 -0.04 3.15 2.98 2f2uB1 PHE 59 HB3 0.03 0.00 -0.00 -0.04 3.06 3.05 2f2uB1 PHE 59 HD2 0.03 -0.01 -0.09 -0.04 7.28 7.17 2f2uB1 PHE 59 HE2 -0.00 -0.07 -0.01 -0.04 7.38 7.26 2f2uB1 PHE 59 HZ -0.01 -0.06 -0.01 -0.04 7.32 7.20 2f2uB1 PRO 60 HA 0.08 0.07 0.36 -0.51 4.44 4.44 2f2uB1 PRO 60 HB2 0.07 -0.01 0.12 -0.04 2.28 2.42 2f2uB1 PRO 60 HB3 0.06 0.05 0.05 -0.04 2.02 2.13 2f2uB1 PRO 60 HG2 0.08 0.06 0.08 -0.04 2.03 2.21 2f2uB1 PRO 60 HG3 0.08 0.05 0.06 -0.04 2.03 2.17 2f2uB1 PRO 60 HD2 0.19 0.14 0.20 -0.04 3.68 4.16 2f2uB1 PRO 60 HD3 0.20 0.19 0.19 -0.04 3.65 4.19 2f2uB1 ALA 61 H 0.09 0.18 -0.05 -0.55 8.40 8.07 2f2uB1 ALA 61 HA 0.05 0.03 0.45 -0.75 4.34 4.11 2f2uB1 ALA 61 HB3 0.04 0.04 0.15 -0.04 1.41 1.60 2f2uB1 LEU 62 H 0.16 0.12 -0.23 -0.55 8.37 7.88 2f2uB1 LEU 62 HA 0.10 0.00 0.50 -0.75 4.35 4.21 2f2uB1 LEU 62 HB2 0.24 0.15 0.13 -0.04 1.64 2.13 2f2uB1 LEU 62 HB3 0.17 -0.04 0.08 -0.04 1.64 1.80 2f2uB1 LEU 62 HG 0.35 0.12 -0.04 -0.04 1.64 2.03 2f2uB1 LEU 62 HD13 0.20 -0.03 -0.05 -0.04 0.93 1.00 2f2uB1 LEU 62 HD23 0.14 0.02 -0.36 -0.04 0.89 0.65 2f2uB1 ARG 63 H 0.11 0.55 -0.07 -0.55 8.46 8.49 2f2uB1 ARG 63 HA 0.07 0.01 0.41 -0.75 4.34 4.07 2f2uB1 ARG 63 HB2 0.07 0.11 0.04 -0.04 1.90 2.08 2f2uB1 ARG 63 HB3 0.05 -0.04 0.04 -0.04 1.80 1.81 2f2uB1 ARG 63 HG2 0.05 -0.06 -0.05 -0.04 1.67 1.57 2f2uB1 ARG 63 HG3 0.06 0.08 -0.02 -0.04 1.67 1.75 2f2uB1 ARG 63 HD2 0.03 -0.04 -0.16 -0.04 3.22 3.01 2f2uB1 ARG 63 HD3 0.03 -0.00 -0.08 -0.04 3.22 3.13 2f2uB1 LYS 64 H 0.06 0.31 -0.58 -0.55 8.42 7.65 2f2uB1 LYS 64 HA 0.03 0.04 0.54 -0.75 4.32 4.18 2f2uB1 LYS 64 HB2 0.04 0.22 0.16 -0.04 1.87 2.24 2f2uB1 LYS 64 HB3 0.03 -0.09 -0.00 -0.04 1.79 1.68 2f2uB1 LYS 64 HG2 0.03 -0.08 0.05 -0.04 1.46 1.42 2f2uB1 LYS 64 HG3 0.04 0.08 0.03 -0.04 1.46 1.56 2f2uB1 LYS 64 HD2 0.04 0.18 0.16 -0.04 1.69 2.02 2f2uB1 LYS 64 HD3 0.03 -0.07 0.05 -0.04 1.68 1.65 2f2uB1 LYS 64 HE2 0.02 -0.05 0.00 -0.04 2.99 2.93 2f2uB1 LYS 64 HE3 0.03 0.01 -0.05 -0.04 2.99 2.95 2f2uB1 ASN 65 H 0.04 0.31 -0.04 -0.55 8.53 8.30 2f2uB1 ASN 65 HA 0.02 0.01 0.54 -0.75 4.76 4.59 2f2uB1 ASN 65 HB2 0.03 0.07 0.19 -0.04 2.88 3.12 2f2uB1 ASN 65 HB3 0.04 0.24 0.27 -0.04 2.79 3.31 2f2uB1 ASN 65 HD21 -0.01 -0.00 0.05 -0.04 7.03 7.03 2f2uB1 ASN 65 HD22 0.01 0.09 0.09 -0.04 7.74 7.88 2f2uB1 LYS 66 H 0.02 0.17 0.21 -0.55 8.42 8.27 2f2uB1 LYS 66 HA 0.03 0.18 0.36 -0.75 4.32 4.14 2f2uB1 LYS 66 HB2 0.02 0.01 0.06 -0.04 1.87 1.92 2f2uB1 LYS 66 HB3 0.02 0.11 0.13 -0.04 1.79 2.01 2f2uB1 LYS 66 HG2 0.02 -0.00 0.18 -0.04 1.46 1.61 2f2uB1 LYS 66 HG3 0.02 -0.06 0.03 -0.04 1.46 1.41 2f2uB1 LYS 66 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 2f2uB1 LYS 66 HD3 0.01 0.04 0.05 -0.04 1.68 1.74 2f2uB1 LYS 66 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 2f2uB1 LYS 66 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 2f2uB1 ASN 67 H 0.02 0.09 -0.14 -0.55 8.53 7.96 2f2uB1 ASN 67 HA 0.05 0.12 0.50 -0.75 4.76 4.67 2f2uB1 ASN 67 HB2 0.00 -0.05 0.11 -0.04 2.88 2.90 2f2uB1 ASN 67 HB3 -0.00 0.07 -0.01 -0.04 2.79 2.80 2f2uB1 ASN 67 HD21 -0.01 0.03 0.02 -0.04 7.03 7.04 2f2uB1 ASN 67 HD22 -0.02 0.02 0.03 -0.04 7.74 7.73 2f2uB1 ILE 68 H 0.04 0.10 -0.14 -0.55 8.25 7.70 2f2uB1 ILE 68 HA 0.10 0.04 0.36 -0.75 4.18 3.92 2f2uB1 ILE 68 HB 0.06 0.24 0.12 -0.04 1.89 2.27 2f2uB1 ILE 68 HG12 -0.02 -0.01 0.03 -0.04 1.49 1.44 2f2uB1 ILE 68 HG13 -0.00 -0.15 0.07 -0.04 1.21 1.09 2f2uB1 ILE 68 HG23 0.10 -0.00 -0.18 -0.04 0.93 0.81 2f2uB1 ILE 68 HD13 0.03 0.04 0.09 -0.04 0.88 1.00 2f2uB1 ASP 69 H 0.06 0.34 -0.30 -0.55 8.40 7.95 2f2uB1 ASP 69 HA 0.06 0.04 0.36 -0.75 4.63 4.34 2f2uB1 ASP 69 HB2 0.05 0.33 0.05 -0.04 2.71 3.10 2f2uB1 ASP 69 HB3 0.04 -0.04 0.03 -0.04 2.70 2.69 2f2uB1 ASN 70 H 0.07 0.54 -0.15 -0.55 8.53 8.45 2f2uB1 ASN 70 HA 0.03 0.04 0.51 -0.75 4.76 4.59 2f2uB1 ASN 70 HB2 0.07 0.04 0.15 -0.04 2.88 3.11 2f2uB1 ASN 70 HB3 0.05 -0.05 0.06 -0.04 2.79 2.80 2f2uB1 ASN 70 HD21 0.02 -0.03 0.01 -0.04 7.03 7.00 2f2uB1 ASN 70 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 2f2uB1 PHE 71 H 0.22 0.62 -0.18 -0.55 8.34 8.44 2f2uB1 PHE 71 HA 0.10 0.02 0.40 -0.75 4.62 4.39 2f2uB1 PHE 71 HB2 0.04 -0.01 0.08 -0.04 3.15 3.22 2f2uB1 PHE 71 HB3 0.03 0.11 0.15 -0.04 3.06 3.30 2f2uB1 PHE 71 HD2 0.06 0.03 -0.06 -0.04 7.28 7.28 2f2uB1 PHE 71 HE2 -0.20 -0.00 -0.12 -0.04 7.38 7.02 2f2uB1 PHE 71 HZ -0.23 0.01 -0.06 -0.04 7.32 7.00 2f2uB1 LEU 72 H 0.13 0.58 -0.13 -0.55 8.37 8.41 2f2uB1 LEU 72 HA -0.22 -0.05 0.41 -0.75 4.35 3.73 2f2uB1 LEU 72 HB2 0.03 0.15 0.15 -0.04 1.64 1.92 2f2uB1 LEU 72 HB3 -0.01 -0.07 0.02 -0.04 1.64 1.53 2f2uB1 LEU 72 HG 0.20 0.22 0.08 -0.04 1.64 2.10 2f2uB1 LEU 72 HD13 0.04 -0.02 -0.23 -0.04 0.93 0.68 2f2uB1 LEU 72 HD23 0.08 -0.03 0.01 -0.04 0.89 0.91 2f2uB1 ASN 73 H -0.02 0.57 -0.20 -0.55 8.53 8.33 2f2uB1 ASN 73 HA -0.05 -0.04 0.39 -0.75 4.76 4.31 2f2uB1 ASN 73 HB2 -0.02 0.14 0.15 -0.04 2.88 3.11 2f2uB1 ASN 73 HB3 -0.03 -0.06 0.04 -0.04 2.79 2.69 2f2uB1 ASN 73 HD21 0.01 -0.07 -0.07 -0.04 7.03 6.85 2f2uB1 ASN 73 HD22 0.01 -0.07 -0.05 -0.04 7.74 7.59 2f2uB1 ARG 74 H -0.12 0.45 -0.35 -0.55 8.46 7.89 2f2uB1 ARG 74 HA -0.18 0.08 0.68 -0.75 4.34 4.17 2f2uB1 ARG 74 HB2 -0.19 0.07 0.09 -0.04 1.90 1.83 2f2uB1 ARG 74 HB3 -0.33 -0.08 0.09 -0.04 1.80 1.45 2f2uB1 ARG 74 HG2 -0.07 -0.07 -0.00 -0.04 1.67 1.49 2f2uB1 ARG 74 HG3 -0.03 0.46 0.12 -0.04 1.67 2.18 2f2uB1 ARG 74 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.11 2f2uB1 ARG 74 HD3 0.02 -0.05 -0.03 -0.04 3.22 3.12 2f2uB1 TYR 75 H -0.21 0.34 -0.05 -0.55 8.29 7.82 2f2uB1 TYR 75 HA -0.14 0.20 1.12 -0.75 4.56 4.99 2f2uB1 TYR 75 HB2 -0.71 0.10 0.05 -0.04 3.06 2.45 2f2uB1 TYR 75 HB3 -0.22 -0.07 -0.01 -0.04 2.98 2.65 2f2uB1 TYR 75 HD2 -0.34 0.04 -0.02 -0.04 7.15 6.79 2f2uB1 TYR 75 HE2 0.05 -0.01 -0.04 -0.04 6.85 6.82 2f2uB1 GLU 76 H -0.09 0.80 0.21 -0.55 8.60 8.96 2f2uB1 GLU 76 HA -0.02 0.01 0.31 -0.75 4.29 3.83 2f2uB1 GLU 76 HB2 -0.05 0.05 0.15 -0.04 2.09 2.20 2f2uB1 GLU 76 HB3 -0.03 -0.01 -0.07 -0.04 1.99 1.84 2f2uB1 GLU 76 HG2 -0.03 -0.03 0.05 -0.04 2.34 2.29 2f2uB1 GLU 76 HG3 -0.05 0.07 0.13 -0.04 2.34 2.44 2f2uB1 LYS 77 H -0.04 0.22 -0.10 -0.55 8.42 7.94 2f2uB1 LYS 77 HA -0.02 0.05 0.41 -0.75 4.32 4.01 2f2uB1 LYS 77 HB2 -0.04 0.04 0.10 -0.04 1.87 1.94 2f2uB1 LYS 77 HB3 -0.05 0.03 0.04 -0.04 1.79 1.78 2f2uB1 LYS 77 HG2 -0.02 -0.00 -0.09 -0.04 1.46 1.30 2f2uB1 LYS 77 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 2f2uB1 LYS 77 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 2f2uB1 LYS 77 HD3 -0.03 0.03 -0.00 -0.04 1.68 1.63 2f2uB1 LYS 77 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 2f2uB1 LYS 77 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2f2uB1 ILE 78 H -0.04 0.21 -0.27 -0.55 8.25 7.61 2f2uB1 ILE 78 HA -0.00 0.03 0.44 -0.75 4.18 3.89 2f2uB1 ILE 78 HB -0.04 0.00 0.09 -0.04 1.89 1.90 2f2uB1 ILE 78 HG12 0.03 0.03 -0.00 -0.04 1.49 1.50 2f2uB1 ILE 78 HG13 0.06 -0.01 -0.18 -0.04 1.21 1.03 2f2uB1 ILE 78 HG23 -0.00 0.01 0.09 -0.04 0.93 0.99 2f2uB1 ILE 78 HD13 0.01 -0.02 0.05 -0.04 0.88 0.88 2f2uB1 VAL 79 H 0.04 0.68 -0.03 -0.55 8.24 8.38 2f2uB1 VAL 79 HA 0.06 0.02 0.46 -0.75 4.13 3.91 2f2uB1 VAL 79 HB 0.04 0.11 0.06 -0.04 2.12 2.29 2f2uB1 VAL 79 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.90 2f2uB1 VAL 79 HG23 0.10 0.01 -0.04 -0.04 0.95 0.98 2f2uB1 LYS 80 H 0.02 0.46 -0.31 -0.55 8.42 8.04 2f2uB1 LYS 80 HA 0.02 0.04 0.60 -0.75 4.32 4.23 2f2uB1 LYS 80 HB2 0.00 0.19 0.18 -0.04 1.87 2.21 2f2uB1 LYS 80 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 2f2uB1 LYS 80 HG2 0.01 -0.05 0.00 -0.04 1.46 1.38 2f2uB1 LYS 80 HG3 0.01 0.15 0.01 -0.04 1.46 1.59 2f2uB1 LYS 80 HD2 -0.00 -0.02 -0.12 -0.04 1.69 1.50 2f2uB1 LYS 80 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 2f2uB1 LYS 80 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2f2uB1 LYS 80 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.90 2f2uB1 LYS 81 H 0.01 0.43 0.02 -0.55 8.42 8.33 2f2uB1 LYS 81 HA 0.00 0.01 0.39 -0.75 4.32 3.97 2f2uB1 LYS 81 HB2 -0.00 0.05 0.17 -0.04 1.87 2.05 2f2uB1 LYS 81 HB3 0.01 0.09 0.16 -0.04 1.79 2.01 2f2uB1 LYS 81 HG2 0.00 0.00 -0.10 -0.04 1.46 1.32 2f2uB1 LYS 81 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.45 2f2uB1 LYS 81 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 2f2uB1 LYS 81 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 2f2uB1 LYS 81 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.95 2f2uB1 LYS 81 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2f2uB1 ILE 82 H 0.03 0.45 -0.24 -0.55 8.25 7.93 2f2uB1 ILE 82 HA 0.02 0.03 0.38 -0.75 4.18 3.86 2f2uB1 ILE 82 HB 0.05 0.10 0.08 -0.04 1.89 2.08 2f2uB1 ILE 82 HG12 0.04 -0.03 0.00 -0.04 1.49 1.46 2f2uB1 ILE 82 HG13 0.03 0.04 0.05 -0.04 1.21 1.29 2f2uB1 ILE 82 HG23 0.06 -0.01 -0.25 -0.04 0.93 0.68 2f2uB1 ILE 82 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.84 2f2uB1 ARG 83 H 0.04 0.34 -0.24 -0.55 8.46 8.05 2f2uB1 ARG 83 HA 0.05 -0.00 0.45 -0.75 4.34 4.09 2f2uB1 ARG 83 HB2 0.05 0.19 0.25 -0.04 1.90 2.35 2f2uB1 ARG 83 HB3 0.03 0.07 0.22 -0.04 1.80 2.08 2f2uB1 ARG 83 HG2 0.05 -0.01 -0.06 -0.04 1.67 1.60 2f2uB1 ARG 83 HG3 0.07 -0.03 0.09 -0.04 1.67 1.75 2f2uB1 ARG 83 HD2 0.04 0.02 0.03 -0.04 3.22 3.26 2f2uB1 ARG 83 HD3 0.05 -0.09 0.02 -0.04 3.22 3.16 2f2uB1 GLY 84 H 0.01 0.51 -0.20 -0.55 8.43 8.21 2f2uB1 GLY 84 HA2 -0.00 -0.02 0.43 -0.51 4.01 3.91 2f2uB1 GLY 84 HA3 -0.00 0.01 0.29 -0.51 4.01 3.80 2f2uB1 LEU 85 H 0.00 0.21 -0.46 -0.55 8.37 7.57 2f2uB1 LEU 85 HA -0.03 0.07 0.55 -0.75 4.35 4.19 2f2uB1 LEU 85 HB2 -0.00 0.06 0.08 -0.04 1.64 1.74 2f2uB1 LEU 85 HB3 -0.02 -0.09 0.15 -0.04 1.64 1.64 2f2uB1 LEU 85 HG -0.00 0.35 0.09 -0.04 1.64 2.03 2f2uB1 LEU 85 HD13 -0.00 -0.05 -0.05 -0.04 0.93 0.79 2f2uB1 LEU 85 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.77 2f2uB1 GLN 86 H 0.00 0.36 -0.28 -0.55 8.47 8.00 2f2uB1 GLN 86 HA -0.05 0.16 1.05 -0.75 4.36 4.77 2f2uB1 GLN 86 HB2 0.14 -0.15 0.16 -0.04 2.15 2.25 2f2uB1 GLN 86 HB3 0.06 -0.00 -0.02 -0.04 2.02 2.02 2f2uB1 GLN 86 HG2 0.06 0.16 0.10 -0.04 2.40 2.68 2f2uB1 GLN 86 HG3 0.11 0.07 -0.05 -0.04 2.39 2.47 2f2uB1 GLN 86 HE21 0.10 -0.06 -0.09 -0.04 6.97 6.88 2f2uB1 GLN 86 HE22 0.08 0.02 -0.17 -0.04 7.69 7.58 2f2uB1 MET 87 H -0.03 0.06 0.12 -0.55 8.47 8.07 2f2uB1 MET 87 HA -0.22 -0.01 0.33 -0.75 4.52 3.87 2f2uB1 MET 87 HB2 -0.09 0.02 0.12 -0.04 2.15 2.16 2f2uB1 MET 87 HB3 0.13 -0.01 0.07 -0.04 2.03 2.17 2f2uB1 MET 87 HG2 -0.17 -0.01 -0.18 -0.04 2.63 2.23 2f2uB1 MET 87 HG3 -0.96 0.00 -0.21 -0.04 2.56 1.35 2f2uB1 MET 87 HE3 0.09 0.01 -0.03 -0.04 2.10 2.13 2f2uB1 LYS 88 H -0.37 0.14 0.21 -0.55 8.42 7.84 2f2uB1 LYS 88 HA -0.39 0.14 0.68 -0.75 4.32 3.99 2f2uB1 LYS 88 HB2 -0.05 -0.17 0.11 -0.04 1.87 1.72 2f2uB1 LYS 88 HB3 -0.07 0.33 -0.08 -0.04 1.79 1.92 2f2uB1 LYS 88 HG2 -0.13 0.15 -0.01 -0.04 1.46 1.43 2f2uB1 LYS 88 HG3 -0.12 -0.29 -0.09 -0.04 1.46 0.92 2f2uB1 LYS 88 HD2 -0.04 -0.13 -0.01 -0.04 1.69 1.47 2f2uB1 LYS 88 HD3 -0.03 0.15 0.02 -0.04 1.68 1.77 2f2uB1 LYS 88 HE2 -0.07 0.15 0.01 -0.04 2.99 3.03 2f2uB1 LYS 88 HE3 -0.07 -0.12 -0.04 -0.04 2.99 2.72 2f2uB1 ALA 89 H -0.03 0.21 0.09 -0.55 8.40 8.12 2f2uB1 ALA 89 HA 0.02 0.06 0.22 -0.75 4.34 3.89 2f2uB1 ALA 89 HB3 -0.08 0.02 0.02 -0.04 1.41 1.33 2f2uB1 GLU 90 H -0.04 0.04 -0.44 -0.55 8.60 7.61 2f2uB1 GLU 90 HA -0.02 0.12 0.44 -0.75 4.29 4.08 2f2uB1 GLU 90 HB2 -0.06 0.00 -0.02 -0.04 2.09 1.97 2f2uB1 GLU 90 HB3 -0.06 0.05 -0.04 -0.04 1.99 1.89 2f2uB1 GLU 90 HG2 -0.02 0.04 0.00 -0.04 2.34 2.32 2f2uB1 GLU 90 HG3 -0.02 0.03 0.03 -0.04 2.34 2.35 2f2uB1 ASP 91 H -0.14 0.61 -0.17 -0.55 8.40 8.15 2f2uB1 ASP 91 HA -0.31 0.11 0.61 -0.75 4.63 4.29 2f2uB1 ASP 91 HB2 -0.65 0.04 0.07 -0.04 2.71 2.13 2f2uB1 ASP 91 HB3 -0.71 -0.12 0.17 -0.04 2.70 1.99 2f2uB1 TYR 92 H 0.04 0.40 -0.36 -0.55 8.29 7.82 2f2uB1 TYR 92 HA -0.11 0.21 0.96 -0.75 4.56 4.86 2f2uB1 TYR 92 HB2 -0.02 0.09 -0.06 -0.04 3.06 3.03 2f2uB1 TYR 92 HB3 0.00 -0.03 -0.17 -0.04 2.98 2.75 2f2uB1 TYR 92 HD2 0.01 0.04 -0.28 -0.04 7.15 6.88 2f2uB1 TYR 92 HE2 -0.07 -0.01 -0.18 -0.04 6.85 6.55 2f2uB1 ASP 93 H 0.06 0.50 0.26 -0.55 8.40 8.67 2f2uB1 ASP 93 HA 0.02 0.17 0.87 -0.75 4.63 4.94 2f2uB1 ASP 93 HB2 0.01 -0.05 0.09 -0.04 2.71 2.72 2f2uB1 ASP 93 HB3 0.00 0.06 -0.06 -0.04 2.70 2.66 2f2uB1 VAL 94 H 0.02 0.18 0.09 -0.55 8.24 7.97 2f2uB1 VAL 94 HA 0.01 0.11 0.69 -0.75 4.13 4.19 2f2uB1 VAL 94 HB 0.00 0.01 0.09 -0.04 2.12 2.18 2f2uB1 VAL 94 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.69 2f2uB1 VAL 94 HG23 0.02 0.01 -0.08 -0.04 0.95 0.85 2f2uB1 VAL 95 H -0.02 0.70 0.42 -0.55 8.24 8.79 2f2uB1 VAL 95 HA -0.02 0.09 0.65 -0.75 4.13 4.10 2f2uB1 VAL 95 HB -0.07 0.07 0.08 -0.04 2.12 2.15 2f2uB1 VAL 95 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 2f2uB1 VAL 95 HG23 -0.04 -0.01 -0.14 -0.04 0.95 0.72 2f2uB1 LYS 96 H -0.05 0.32 0.29 -0.55 8.42 8.42 2f2uB1 LYS 96 HA -0.02 0.06 0.25 -0.75 4.32 3.86 2f2uB1 LYS 96 HB2 -0.01 -0.02 0.18 -0.04 1.87 1.99 2f2uB1 LYS 96 HB3 -0.01 0.30 0.14 -0.04 1.79 2.17 2f2uB1 LYS 96 HG2 -0.06 -0.13 -0.18 -0.04 1.46 1.05 2f2uB1 LYS 96 HG3 -0.03 0.10 -0.32 -0.04 1.46 1.16 2f2uB1 LYS 96 HD2 -0.00 0.03 -0.08 -0.04 1.69 1.60 2f2uB1 LYS 96 HD3 -0.00 -0.02 -0.09 -0.04 1.68 1.53 2f2uB1 LYS 96 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 2f2uB1 LYS 96 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.91 2f2uB1 VAL 97 H -0.01 0.20 0.17 -0.55 8.24 8.06 2f2uB1 VAL 97 HA -0.02 0.11 0.84 -0.75 4.13 4.31 2f2uB1 VAL 97 HB 0.01 0.04 0.15 -0.04 2.12 2.28 2f2uB1 VAL 97 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.89 2f2uB1 VAL 97 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.90 2f2uB1 ILE 98 H -0.04 0.49 0.39 -0.55 8.25 8.54 2f2uB1 ILE 98 HA -0.00 0.29 0.89 -0.75 4.18 4.60 2f2uB1 ILE 98 HB -0.52 -0.01 0.06 -0.04 1.89 1.38 2f2uB1 ILE 98 HG12 -0.13 -0.06 -0.14 -0.04 1.49 1.12 2f2uB1 ILE 98 HG13 -0.12 0.01 -0.27 -0.04 1.21 0.79 2f2uB1 ILE 98 HG23 -0.21 0.02 -0.19 -0.04 0.93 0.51 2f2uB1 ILE 98 HD13 -0.28 -0.01 -0.17 -0.04 0.88 0.38 2f2uB1 GLY 99 H 0.05 0.41 0.27 -0.55 8.43 8.61 2f2uB1 GLY 99 HA2 0.22 0.15 0.65 -0.51 4.01 4.52 2f2uB1 GLY 99 HA3 0.22 0.00 0.29 -0.51 4.01 4.01 2f2uB1 ARG 100 H 0.20 0.28 0.06 -0.55 8.46 8.44 2f2uB1 ARG 100 HA 0.00 0.17 0.68 -0.75 4.34 4.45 2f2uB1 ARG 100 HB2 0.01 0.07 0.05 -0.04 1.90 1.99 2f2uB1 ARG 100 HB3 0.01 -0.02 0.03 -0.04 1.80 1.77 2f2uB1 ARG 100 HG2 -0.08 -0.01 -0.29 -0.04 1.67 1.25 2f2uB1 ARG 100 HG3 -0.05 -0.01 -0.00 -0.04 1.67 1.57 2f2uB1 ARG 100 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2f2uB1 ARG 100 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.12 2f2uB1 GLY 101 H -0.39 0.55 0.04 -0.55 8.43 8.08 2f2uB1 GLY 101 HA2 -0.30 0.13 0.18 -0.51 4.01 3.51 2f2uB1 GLY 101 HA3 -0.79 -0.01 0.61 -0.51 4.01 3.30 2f2uB1 ALA 102 H -0.41 0.18 0.16 -0.55 8.40 7.78 2f2uB1 ALA 102 HA -0.18 0.15 0.54 -0.75 4.34 4.09 2f2uB1 ALA 102 HB3 -0.11 0.02 0.09 -0.04 1.41 1.37 2f2uB1 PHE 103 H -0.75 0.03 -0.16 -0.55 8.34 6.91 2f2uB1 PHE 103 HA 0.02 0.14 0.43 -0.75 4.62 4.46 2f2uB1 PHE 103 HB2 0.01 -0.02 0.10 -0.04 3.15 3.20 2f2uB1 PHE 103 HB3 -0.01 0.00 0.01 -0.04 3.06 3.02 2f2uB1 PHE 103 HD2 -0.00 0.04 -0.29 -0.04 7.28 6.98 2f2uB1 PHE 103 HE2 0.01 -0.03 -0.16 -0.04 7.38 7.16 2f2uB1 PHE 103 HZ 0.03 0.02 -0.08 -0.04 7.32 7.24 2f2uB1 GLY 104 H -0.12 0.26 -0.81 -0.55 8.43 7.21 2f2uB1 GLY 104 HA2 0.01 0.06 0.29 -0.51 4.01 3.85 2f2uB1 GLY 104 HA3 0.10 0.18 0.60 -0.51 4.01 4.38 2f2uB1 GLU 105 H -0.00 0.40 0.26 -0.55 8.60 8.71 2f2uB1 GLU 105 HA 0.03 0.15 0.89 -0.75 4.29 4.61 2f2uB1 GLU 105 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.15 2f2uB1 GLU 105 HB3 -0.04 0.01 0.25 -0.04 1.99 2.17 2f2uB1 GLU 105 HG2 -0.07 -0.05 -0.05 -0.04 2.34 2.13 2f2uB1 GLU 105 HG3 -0.02 0.09 -0.40 -0.04 2.34 1.97 2f2uB1 VAL 106 H 0.09 0.68 0.20 -0.55 8.24 8.67 2f2uB1 VAL 106 HA 0.01 0.36 1.01 -0.75 4.13 4.76 2f2uB1 VAL 106 HB 0.08 -0.09 0.02 -0.04 2.12 2.10 2f2uB1 VAL 106 HG13 0.00 -0.00 -0.29 -0.04 0.97 0.64 2f2uB1 VAL 106 HG23 0.10 -0.00 -0.31 -0.04 0.95 0.70 2f2uB1 GLN 107 H -0.02 0.76 0.39 -0.55 8.47 9.06 2f2uB1 GLN 107 HA -0.04 0.14 1.17 -0.75 4.36 4.87 2f2uB1 GLN 107 HB2 -0.03 -0.03 0.03 -0.04 2.15 2.09 2f2uB1 GLN 107 HB3 -0.03 0.05 -0.10 -0.04 2.02 1.90 2f2uB1 GLN 107 HG2 -0.03 -0.00 -0.17 -0.04 2.40 2.16 2f2uB1 GLN 107 HG3 -0.03 -0.02 -0.26 -0.04 2.39 2.03 2f2uB1 GLN 107 HE21 -0.04 -0.01 -0.09 -0.04 6.97 6.78 2f2uB1 GLN 107 HE22 -0.05 -0.01 -0.11 -0.04 7.69 7.49 2f2uB1 LEU 108 H -0.09 0.79 0.41 -0.55 8.37 8.93 2f2uB1 LEU 108 HA -0.21 0.17 0.77 -0.75 4.35 4.32 2f2uB1 LEU 108 HB2 -0.26 0.01 0.07 -0.04 1.64 1.43 2f2uB1 LEU 108 HB3 -0.14 -0.09 0.24 -0.04 1.64 1.61 2f2uB1 LEU 108 HG -0.21 -0.05 -0.16 -0.04 1.64 1.18 2f2uB1 LEU 108 HD13 -0.82 0.06 0.02 -0.04 0.93 0.16 2f2uB1 LEU 108 HD23 -0.20 -0.02 -0.10 -0.04 0.89 0.54 2f2uB1 VAL 109 H -0.05 0.73 0.41 -0.55 8.24 8.77 2f2uB1 VAL 109 HA 0.01 0.23 1.13 -0.75 4.13 4.74 2f2uB1 VAL 109 HB 0.16 -0.01 -0.05 -0.04 2.12 2.18 2f2uB1 VAL 109 HG13 -0.01 -0.01 -0.34 -0.04 0.97 0.56 2f2uB1 VAL 109 HG23 0.05 -0.01 -0.26 -0.04 0.95 0.70 2f2uB1 ARG 110 H 0.10 0.39 0.23 -0.55 8.46 8.63 2f2uB1 ARG 110 HA 0.10 0.31 0.95 -0.75 4.34 4.95 2f2uB1 ARG 110 HB2 -0.00 -0.02 -0.15 -0.04 1.90 1.69 2f2uB1 ARG 110 HB3 0.02 -0.08 0.05 -0.04 1.80 1.74 2f2uB1 ARG 110 HG2 0.03 0.15 -0.33 -0.04 1.67 1.48 2f2uB1 ARG 110 HG3 -0.01 0.10 -0.31 -0.04 1.67 1.41 2f2uB1 ARG 110 HD2 -0.01 -0.07 -0.10 -0.04 3.22 3.00 2f2uB1 ARG 110 HD3 -0.01 0.04 -0.05 -0.04 3.22 3.16 2f2uB1 HIS 111 H 0.34 0.55 0.11 -0.55 8.41 8.87 2f2uB1 HIS 111 HA -0.34 0.11 0.58 -0.75 4.63 4.23 2f2uB1 HIS 111 HB2 0.27 0.07 0.07 -0.04 3.26 3.63 2f2uB1 HIS 111 HB3 0.06 -0.17 0.11 -0.04 3.20 3.15 2f2uB1 HIS 111 HD2 -0.42 0.02 -0.05 -0.04 6.97 6.48 2f2uB1 HIS 111 HE1 -0.16 0.06 0.08 -0.04 7.75 7.68 2f2uB1 LYS 112 H -0.56 0.83 0.43 -0.55 8.42 8.56 2f2uB1 LYS 112 HA -0.08 0.10 0.46 -0.75 4.32 4.05 2f2uB1 LYS 112 HB2 -0.26 0.04 0.15 -0.04 1.87 1.76 2f2uB1 LYS 112 HB3 -0.12 -0.02 -0.00 -0.04 1.79 1.61 2f2uB1 LYS 112 HG2 -0.08 -0.03 -0.05 -0.04 1.46 1.26 2f2uB1 LYS 112 HG3 -0.15 0.02 -0.17 -0.04 1.46 1.12 2f2uB1 LYS 112 HD2 -0.08 -0.04 -0.04 -0.04 1.69 1.48 2f2uB1 LYS 112 HD3 -0.06 -0.05 -0.09 -0.04 1.68 1.43 2f2uB1 LYS 112 HE2 -0.11 -0.04 -0.46 -0.04 2.99 2.34 2f2uB1 LYS 112 HE3 -0.15 -0.03 0.02 -0.04 2.99 2.78 2f2uB1 ALA 113 H -0.17 0.07 -0.01 -0.55 8.40 7.75 2f2uB1 ALA 113 HA 0.00 0.13 0.39 -0.75 4.34 4.10 2f2uB1 ALA 113 HB3 0.12 -0.01 0.10 -0.04 1.41 1.58 2f2uB1 SER 114 H 0.32 -0.01 -0.08 -0.55 8.46 8.15 2f2uB1 SER 114 HA -0.01 0.15 0.37 -0.75 4.49 4.24 2f2uB1 SER 114 HB2 -0.08 0.05 0.08 -0.04 3.95 3.96 2f2uB1 SER 114 HB3 -0.21 -0.01 0.08 -0.04 3.93 3.75 2f2uB1 GLN 115 H 0.10 0.28 -0.47 -0.55 8.47 7.83 2f2uB1 GLN 115 HA 0.02 0.19 0.24 -0.75 4.36 4.06 2f2uB1 GLN 115 HB2 -0.01 0.25 0.10 -0.04 2.15 2.46 2f2uB1 GLN 115 HB3 -0.01 -0.11 0.19 -0.04 2.02 2.04 2f2uB1 GLN 115 HG2 0.00 0.20 -0.24 -0.04 2.40 2.32 2f2uB1 GLN 115 HG3 -0.01 -0.07 -0.06 -0.04 2.39 2.22 2f2uB1 GLN 115 HE21 -0.02 -0.13 0.01 -0.04 6.97 6.79 2f2uB1 GLN 115 HE22 -0.01 0.46 0.10 -0.04 7.69 8.19 2f2uB1 LYS 116 H 0.03 -0.09 -0.37 -0.55 8.42 7.44 2f2uB1 LYS 116 HA -0.13 0.13 0.59 -0.75 4.32 4.16 2f2uB1 LYS 116 HB2 -0.09 -0.10 0.00 -0.04 1.87 1.64 2f2uB1 LYS 116 HB3 -0.38 0.06 0.04 -0.04 1.79 1.46 2f2uB1 LYS 116 HG2 -0.09 0.06 -0.05 -0.04 1.46 1.33 2f2uB1 LYS 116 HG3 -0.06 0.05 -0.13 -0.04 1.46 1.27 2f2uB1 LYS 116 HD2 -0.07 -0.05 -0.02 -0.04 1.69 1.51 2f2uB1 LYS 116 HD3 -0.13 0.02 0.00 -0.04 1.68 1.53 2f2uB1 LYS 116 HE2 -0.05 0.02 0.00 -0.04 2.99 2.92 2f2uB1 LYS 116 HE3 -0.05 0.01 0.00 -0.04 2.99 2.91 2f2uB1 VAL 117 H -0.27 0.14 0.22 -0.55 8.24 7.78 2f2uB1 VAL 117 HA -0.12 0.27 1.03 -0.75 4.13 4.55 2f2uB1 VAL 117 HB -0.12 -0.06 0.22 -0.04 2.12 2.12 2f2uB1 VAL 117 HG13 -0.27 0.06 0.00 -0.04 0.97 0.72 2f2uB1 VAL 117 HG23 -0.08 0.02 -0.10 -0.04 0.95 0.74 2f2uB1 TYR 118 H 0.04 0.63 0.36 -0.55 8.29 8.77 2f2uB1 TYR 118 HA 0.10 0.10 0.83 -0.75 4.56 4.84 2f2uB1 TYR 118 HB2 0.06 -0.09 -0.14 -0.04 3.06 2.84 2f2uB1 TYR 118 HB3 0.11 0.15 0.06 -0.04 2.98 3.26 2f2uB1 TYR 118 HD2 0.13 0.01 -0.22 -0.04 7.15 7.03 2f2uB1 TYR 118 HE2 -0.71 -0.04 -0.12 -0.04 6.85 5.94 2f2uB1 ALA 119 H 0.29 0.75 0.22 -0.55 8.40 9.12 2f2uB1 ALA 119 HA 0.02 0.22 0.91 -0.75 4.34 4.73 2f2uB1 ALA 119 HB3 0.16 -0.01 -0.06 -0.04 1.41 1.46 2f2uB1 MET 120 H -0.00 0.75 0.32 -0.55 8.47 8.99 2f2uB1 MET 120 HA 0.00 0.37 1.15 -0.75 4.52 5.29 2f2uB1 MET 120 HB2 -0.11 -0.04 -0.14 -0.04 2.15 1.81 2f2uB1 MET 120 HB3 -0.05 -0.03 0.07 -0.04 2.03 1.98 2f2uB1 MET 120 HG2 0.01 0.01 -0.31 -0.04 2.63 2.30 2f2uB1 MET 120 HG3 -0.07 0.01 -0.20 -0.04 2.56 2.26 2f2uB1 MET 120 HE3 0.01 -0.00 -0.15 -0.04 2.10 1.91 2f2uB1 LYS 121 H -0.00 0.59 0.35 -0.55 8.42 8.80 2f2uB1 LYS 121 HA -0.00 0.21 0.85 -0.75 4.32 4.62 2f2uB1 LYS 121 HB2 0.03 -0.02 -0.02 -0.04 1.87 1.83 2f2uB1 LYS 121 HB3 0.01 -0.04 0.10 -0.04 1.79 1.82 2f2uB1 LYS 121 HG2 0.00 -0.02 -0.35 -0.04 1.46 1.05 2f2uB1 LYS 121 HG3 0.07 -0.01 -0.14 -0.04 1.46 1.34 2f2uB1 LYS 121 HD2 0.07 -0.08 -0.11 -0.04 1.69 1.53 2f2uB1 LYS 121 HD3 0.14 0.12 -0.06 -0.04 1.68 1.83 2f2uB1 LYS 121 HE2 0.13 0.06 -0.07 -0.04 2.99 3.06 2f2uB1 LYS 121 HE3 0.05 -0.04 -0.07 -0.04 2.99 2.89 2f2uB1 LEU 122 H -0.07 0.68 0.35 -0.55 8.37 8.78 2f2uB1 LEU 122 HA -0.37 0.34 1.04 -0.75 4.35 4.61 2f2uB1 LEU 122 HB2 -0.22 -0.00 0.17 -0.04 1.64 1.54 2f2uB1 LEU 122 HB3 -0.53 -0.06 -0.05 -0.04 1.64 0.96 2f2uB1 LEU 122 HG -0.36 0.03 -0.11 -0.04 1.64 1.15 2f2uB1 LEU 122 HD13 -0.09 -0.02 -0.18 -0.04 0.93 0.60 2f2uB1 LEU 122 HD23 -0.56 -0.02 -0.08 -0.04 0.89 0.18 2f2uB1 LEU 123 H -0.27 0.54 0.26 -0.55 8.37 8.35 2f2uB1 LEU 123 HA -0.04 0.09 0.87 -0.75 4.35 4.52 2f2uB1 LEU 123 HB2 -0.38 -0.03 0.12 -0.04 1.64 1.31 2f2uB1 LEU 123 HB3 -0.17 0.08 -0.03 -0.04 1.64 1.48 2f2uB1 LEU 123 HG -0.10 -0.01 -0.36 -0.04 1.64 1.12 2f2uB1 LEU 123 HD13 -0.24 0.00 -0.10 -0.04 0.93 0.55 2f2uB1 LEU 123 HD23 0.16 0.04 -0.09 -0.04 0.89 0.95 2f2uB1 SER 124 H -0.03 0.15 0.12 -0.55 8.46 8.16 2f2uB1 SER 124 HA -0.27 0.17 0.62 -0.75 4.49 4.26 2f2uB1 SER 124 HB2 0.02 0.07 0.10 -0.04 3.95 4.09 2f2uB1 SER 124 HB3 -0.16 -0.01 0.15 -0.04 3.93 3.88 2f2uB1 LYS 125 H -0.35 0.80 0.45 -0.55 8.42 8.78 2f2uB1 LYS 125 HA -0.26 0.13 0.49 -0.75 4.32 3.92 2f2uB1 LYS 125 HB2 -0.17 0.08 0.13 -0.04 1.87 1.87 2f2uB1 LYS 125 HB3 0.07 0.04 -0.04 -0.04 1.79 1.82 2f2uB1 LYS 125 HG2 -1.78 0.00 -0.11 -0.04 1.46 -0.47 2f2uB1 LYS 125 HG3 -0.65 -0.07 -0.24 -0.04 1.46 0.45 2f2uB1 LYS 125 HD2 -0.21 0.02 -0.44 -0.04 1.69 1.02 2f2uB1 LYS 125 HD3 -0.20 0.00 -0.12 -0.04 1.68 1.31 2f2uB1 LYS 125 HE2 -0.98 -0.03 -0.13 -0.04 2.99 1.80 2f2uB1 LYS 125 HE3 -0.47 0.03 -0.25 -0.04 2.99 2.26 2f2uB1 PHE 126 H -0.11 0.18 0.12 -0.55 8.34 7.97 2f2uB1 PHE 126 HA -0.78 0.11 0.39 -0.75 4.62 3.59 2f2uB1 PHE 126 HB2 -0.97 0.05 0.06 -0.04 3.15 2.25 2f2uB1 PHE 126 HB3 -0.79 -0.02 0.19 -0.04 3.06 2.41 2f2uB1 PHE 126 HD2 -0.29 -0.07 -0.01 -0.04 7.28 6.87 2f2uB1 PHE 126 HE2 -0.13 -0.03 -0.00 -0.04 7.38 7.17 2f2uB1 PHE 126 HZ -0.09 -0.03 0.00 -0.04 7.32 7.16 2f2uB1 GLU 127 H -0.49 0.05 -0.42 -0.55 8.60 7.20 2f2uB1 GLU 127 HA -0.59 0.07 0.44 -0.75 4.29 3.46 2f2uB1 GLU 127 HB2 -0.30 0.01 0.05 -0.04 2.09 1.81 2f2uB1 GLU 127 HB3 -0.25 0.05 0.01 -0.04 1.99 1.75 2f2uB1 GLU 127 HG2 -1.01 -0.04 0.02 -0.04 2.34 1.28 2f2uB1 GLU 127 HG3 -0.34 0.02 0.04 -0.04 2.34 2.02 2f2uB1 MET 128 H -0.05 0.43 -0.33 -0.55 8.47 7.96 2f2uB1 MET 128 HA 0.08 0.09 0.68 -0.75 4.52 4.61 2f2uB1 MET 128 HB2 0.21 0.06 0.09 -0.04 2.15 2.46 2f2uB1 MET 128 HB3 0.33 0.17 0.13 -0.04 2.03 2.61 2f2uB1 MET 128 HG2 0.24 -0.04 -0.01 -0.04 2.63 2.79 2f2uB1 MET 128 HG3 0.04 0.23 0.02 -0.04 2.56 2.81 2f2uB1 MET 128 HE3 -0.27 0.02 -0.14 -0.04 2.10 1.68 2f2uB1 ILE 129 H 0.03 0.15 -0.50 -0.55 8.25 7.39 2f2uB1 ILE 129 HA 0.15 0.16 0.75 -0.75 4.18 4.49 2f2uB1 ILE 129 HB 0.34 -0.01 0.13 -0.04 1.89 2.31 2f2uB1 ILE 129 HG12 0.47 0.06 -0.11 -0.04 1.49 1.87 2f2uB1 ILE 129 HG13 0.41 -0.02 -0.01 -0.04 1.21 1.55 2f2uB1 ILE 129 HG23 0.34 -0.00 -0.14 -0.04 0.93 1.09 2f2uB1 ILE 129 HD13 0.10 0.03 -0.00 -0.04 0.88 0.96 2f2uB1 LYS 130 H -0.03 0.79 0.23 -0.55 8.42 8.86 2f2uB1 LYS 130 HA 0.03 0.06 0.42 -0.75 4.32 4.07 2f2uB1 LYS 130 HB2 -0.17 -0.10 0.15 -0.04 1.87 1.71 2f2uB1 LYS 130 HB3 -0.05 -0.01 0.03 -0.04 1.79 1.73 2f2uB1 LYS 130 HG2 -0.25 0.27 -0.02 -0.04 1.46 1.41 2f2uB1 LYS 130 HG3 -0.02 -0.03 -0.02 -0.04 1.46 1.34 2f2uB1 LYS 130 HD2 0.10 0.00 0.01 -0.04 1.69 1.76 2f2uB1 LYS 130 HD3 0.10 -0.07 0.04 -0.04 1.68 1.70 2f2uB1 LYS 130 HE2 0.16 -0.03 -0.01 -0.04 2.99 3.07 2f2uB1 LYS 130 HE3 -0.07 -0.10 0.09 -0.04 2.99 2.88 2f2uB1 ARG 131 H -0.09 0.30 -0.09 -0.55 8.46 8.02 2f2uB1 ARG 131 HA -0.04 0.06 0.38 -0.75 4.34 3.98 2f2uB1 ARG 131 HB2 -0.09 -0.08 0.12 -0.04 1.90 1.80 2f2uB1 ARG 131 HB3 -0.08 0.45 0.23 -0.04 1.80 2.35 2f2uB1 ARG 131 HG2 -0.10 -0.04 0.04 -0.04 1.67 1.53 2f2uB1 ARG 131 HG3 -0.05 -0.04 -0.09 -0.04 1.67 1.45 2f2uB1 ARG 131 HD2 -0.06 0.01 0.08 -0.04 3.22 3.21 2f2uB1 ARG 131 HD3 -0.08 -0.05 0.03 -0.04 3.22 3.08 2f2uB1 SER 132 H 0.02 0.01 -1.70 -0.55 8.46 6.24 2f2uB1 SER 132 HA 0.06 0.09 0.22 -0.75 4.49 4.11 2f2uB1 SER 132 HB2 0.03 -0.11 0.16 -0.04 3.95 3.99 2f2uB1 SER 132 HB3 0.03 0.14 -0.03 -0.04 3.93 4.02 2f2uB1 ASP 133 H 0.07 0.11 -0.49 -0.55 8.40 7.54 2f2uB1 ASP 133 HA 0.09 0.11 0.74 -0.75 4.63 4.82 2f2uB1 ASP 133 HB2 -0.04 0.13 -0.05 -0.04 2.71 2.71 2f2uB1 ASP 133 HB3 0.01 -0.06 0.18 -0.04 2.70 2.79 2f2uB1 SER 134 H 0.14 0.25 -0.18 -0.55 8.46 8.13 2f2uB1 SER 134 HA 0.41 0.09 0.85 -0.75 4.49 5.09 2f2uB1 SER 134 HB2 0.09 0.01 0.13 -0.04 3.95 4.15 2f2uB1 SER 134 HB3 0.18 -0.01 0.06 -0.04 3.93 4.12 2f2uB1 ALA 135 H 0.09 -0.24 0.03 -0.55 8.40 7.74 2f2uB1 ALA 135 HA -0.20 0.19 0.51 -0.75 4.34 4.08 2f2uB1 ALA 135 HB3 0.05 0.06 -0.07 -0.04 1.41 1.42 2f2uB1 PHE 136 H 0.22 -0.11 0.14 -0.55 8.34 8.03 2f2uB1 PHE 136 HA -0.03 0.20 0.47 -0.75 4.62 4.51 2f2uB1 PHE 136 HB2 0.01 0.42 0.20 -0.04 3.15 3.74 2f2uB1 PHE 136 HB3 -0.01 0.01 0.14 -0.04 3.06 3.16 2f2uB1 PHE 136 HD2 0.04 -0.12 -0.09 -0.04 7.28 7.07 2f2uB1 PHE 136 HE2 0.09 0.17 0.00 -0.04 7.38 7.60 2f2uB1 PHE 136 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 2f2uB1 PHE 137 H -1.27 0.07 -0.14 -0.55 8.34 6.45 2f2uB1 PHE 137 HA -0.39 0.05 0.36 -0.75 4.62 3.88 2f2uB1 PHE 137 HB2 -0.49 0.03 0.00 -0.04 3.15 2.65 2f2uB1 PHE 137 HB3 -1.07 0.01 0.01 -0.04 3.06 1.97 2f2uB1 PHE 137 HD2 -0.78 -0.01 -0.29 -0.04 7.28 6.16 2f2uB1 PHE 137 HE2 -1.23 0.06 -0.16 -0.04 7.38 6.01 2f2uB1 PHE 137 HZ -0.25 0.23 -0.18 -0.04 7.32 7.07 2f2uB1 TRP 138 H -0.54 0.28 -0.60 -0.55 7.97 6.57 2f2uB1 TRP 138 HA 0.13 0.13 0.46 -0.75 4.62 4.59 2f2uB1 TRP 138 HB2 -0.20 0.16 0.05 -0.04 3.23 3.20 2f2uB1 TRP 138 HB3 -0.05 0.02 -0.09 -0.04 3.23 3.07 2f2uB1 TRP 138 HD1 -0.45 0.02 0.07 -0.04 7.22 6.82 2f2uB1 TRP 138 HE1 -0.10 0.13 -0.00 -0.04 10.20 10.18 2f2uB1 TRP 138 HE3 0.16 -0.06 -0.03 -0.04 7.59 7.61 2f2uB1 TRP 138 HZ2 0.24 0.27 -0.07 -0.04 7.44 7.84 2f2uB1 TRP 138 HZ3 0.21 0.25 -0.27 -0.04 7.13 7.27 2f2uB1 TRP 138 HH2 0.27 -0.02 -0.61 -0.04 7.19 6.79 2f2uB1 GLU 139 H 0.10 0.29 -0.12 -0.55 8.60 8.32 2f2uB1 GLU 139 HA 0.09 0.10 0.45 -0.75 4.29 4.17 2f2uB1 GLU 139 HB2 0.08 0.15 0.07 -0.04 2.09 2.34 2f2uB1 GLU 139 HB3 0.05 -0.02 -0.08 -0.04 1.99 1.90 2f2uB1 GLU 139 HG2 0.06 -0.01 -0.00 -0.04 2.34 2.35 2f2uB1 GLU 139 HG3 0.03 0.14 -0.11 -0.04 2.34 2.36 2f2uB1 GLU 140 H 0.09 0.24 -0.33 -0.55 8.60 8.05 2f2uB1 GLU 140 HA 0.19 -0.00 0.34 -0.75 4.29 4.06 2f2uB1 GLU 140 HB2 0.18 -0.02 -0.16 -0.04 2.09 2.04 2f2uB1 GLU 140 HB3 0.10 0.08 0.04 -0.04 1.99 2.17 2f2uB1 GLU 140 HG2 0.12 0.07 -0.17 -0.04 2.34 2.32 2f2uB1 GLU 140 HG3 0.19 0.01 -0.17 -0.04 2.34 2.33 2f2uB1 ARG 141 H 0.11 0.55 -0.17 -0.55 8.46 8.40 2f2uB1 ARG 141 HA -0.07 -0.01 0.35 -0.75 4.34 3.86 2f2uB1 ARG 141 HB2 -0.22 -0.02 0.02 -0.04 1.90 1.64 2f2uB1 ARG 141 HB3 0.14 0.07 0.11 -0.04 1.80 2.08 2f2uB1 ARG 141 HG2 0.27 -0.00 0.06 -0.04 1.67 1.96 2f2uB1 ARG 141 HG3 0.05 0.06 -0.21 -0.04 1.67 1.54 2f2uB1 ARG 141 HD2 -0.39 -0.06 -0.07 -0.04 3.22 2.66 2f2uB1 ARG 141 HD3 -0.25 0.02 0.00 -0.04 3.22 2.95 2f2uB1 ASP 142 H 0.09 0.59 -0.22 -0.55 8.40 8.31 2f2uB1 ASP 142 HA -0.06 0.05 0.29 -0.75 4.63 4.16 2f2uB1 ASP 142 HB2 0.11 0.05 0.13 -0.04 2.71 2.95 2f2uB1 ASP 142 HB3 0.17 -0.03 -0.04 -0.04 2.70 2.75 2f2uB1 ILE 143 H -0.07 0.64 -0.27 -0.55 8.25 7.99 2f2uB1 ILE 143 HA -0.12 0.05 0.50 -0.75 4.18 3.85 2f2uB1 ILE 143 HB -0.42 0.04 0.13 -0.04 1.89 1.60 2f2uB1 ILE 143 HG12 -0.18 -0.03 -0.02 -0.04 1.49 1.22 2f2uB1 ILE 143 HG13 -0.10 0.09 0.05 -0.04 1.21 1.21 2f2uB1 ILE 143 HG23 -0.78 -0.02 -0.17 -0.04 0.93 -0.09 2f2uB1 ILE 143 HD13 -0.17 -0.04 -0.13 -0.04 0.88 0.49 2f2uB1 MET 144 H -0.16 0.57 -0.08 -0.55 8.47 8.26 2f2uB1 MET 144 HA -0.13 0.16 0.45 -0.75 4.52 4.25 2f2uB1 MET 144 HB2 -0.09 0.07 0.04 -0.04 2.15 2.13 2f2uB1 MET 144 HB3 -0.06 -0.11 -0.08 -0.04 2.03 1.74 2f2uB1 MET 144 HG2 0.17 0.08 -0.03 -0.04 2.63 2.81 2f2uB1 MET 144 HG3 0.15 0.09 0.03 -0.04 2.56 2.78 2f2uB1 MET 144 HE3 0.08 0.01 -0.18 -0.04 2.10 1.96 2f2uB1 ALA 145 H -0.39 0.39 -0.40 -0.55 8.40 7.45 2f2uB1 ALA 145 HA -0.52 0.11 0.80 -0.75 4.34 3.98 2f2uB1 ALA 145 HB3 -1.44 -0.02 0.00 -0.04 1.41 -0.08 2f2uB1 PHE 146 H -0.26 0.44 -0.07 -0.55 8.34 7.91 2f2uB1 PHE 146 HA -0.05 0.20 0.99 -0.75 4.62 5.00 2f2uB1 PHE 146 HB2 -0.07 0.10 0.04 -0.04 3.15 3.18 2f2uB1 PHE 146 HB3 -0.04 -0.06 0.10 -0.04 3.06 3.02 2f2uB1 PHE 146 HD2 -0.04 0.05 -0.03 -0.04 7.28 7.21 2f2uB1 PHE 146 HE2 0.03 -0.02 -0.12 -0.04 7.38 7.24 2f2uB1 PHE 146 HZ 0.00 0.19 -0.09 -0.04 7.32 7.38 2f2uB1 ALA 147 H -0.07 0.53 0.06 -0.55 8.40 8.37 2f2uB1 ALA 147 HA 0.01 0.03 0.39 -0.75 4.34 4.02 2f2uB1 ALA 147 HB3 -0.07 -0.02 0.06 -0.04 1.41 1.34 2f2uB1 ASN 148 H -0.02 0.10 -0.35 -0.55 8.53 7.71 2f2uB1 ASN 148 HA -0.01 -0.01 0.20 -0.75 4.76 4.19 2f2uB1 ASN 148 HB2 0.05 0.02 -0.11 -0.04 2.88 2.80 2f2uB1 ASN 148 HB3 0.04 0.17 -0.08 -0.04 2.79 2.87 2f2uB1 ASN 148 HD21 0.02 -0.07 0.04 -0.04 7.03 6.98 2f2uB1 ASN 148 HD22 0.03 0.04 0.08 -0.04 7.74 7.85 2f2uB1 SER 149 H -0.01 0.19 -0.10 -0.55 8.46 7.99 2f2uB1 SER 149 HA -0.02 0.25 0.91 -0.75 4.49 4.88 2f2uB1 SER 149 HB2 0.07 0.22 -0.19 -0.04 3.95 4.01 2f2uB1 SER 149 HB3 0.06 -0.04 -0.13 -0.04 3.93 3.78 2f2uB1 PRO 150 HA -0.20 0.11 0.41 -0.51 4.44 4.25 2f2uB1 PRO 150 HB2 -0.98 0.01 -0.03 -0.04 2.28 1.24 2f2uB1 PRO 150 HB3 -0.43 0.04 0.08 -0.04 2.02 1.67 2f2uB1 PRO 150 HG2 -0.30 0.03 0.05 -0.04 2.03 1.78 2f2uB1 PRO 150 HG3 -0.20 0.05 0.04 -0.04 2.03 1.88 2f2uB1 PRO 150 HD2 -0.22 0.08 0.19 -0.04 3.68 3.69 2f2uB1 PRO 150 HD3 -0.10 0.22 0.20 -0.04 3.65 3.93 2f2uB1 TRP 151 H -0.10 0.05 -0.45 -0.55 7.97 6.93 2f2uB1 TRP 151 HA 0.02 0.31 0.70 -0.75 4.62 4.90 2f2uB1 TRP 151 HB2 0.02 0.03 -0.01 -0.04 3.23 3.22 2f2uB1 TRP 151 HB3 0.02 -0.09 0.13 -0.04 3.23 3.25 2f2uB1 TRP 151 HD1 0.01 0.04 -0.06 -0.04 7.22 7.17 2f2uB1 TRP 151 HE1 0.02 0.02 -0.06 -0.04 10.20 10.13 2f2uB1 TRP 151 HE3 -0.00 0.18 0.01 -0.04 7.59 7.74 2f2uB1 TRP 151 HZ2 -0.05 -0.04 -0.06 -0.04 7.44 7.25 2f2uB1 TRP 151 HZ3 -0.04 -0.09 0.02 -0.04 7.13 6.98 2f2uB1 TRP 151 HH2 -0.17 -0.05 -0.08 -0.04 7.19 6.85 2f2uB1 VAL 152 H 0.08 0.44 -0.30 -0.55 8.24 7.91 2f2uB1 VAL 152 HA 0.25 0.14 1.03 -0.75 4.13 4.79 2f2uB1 VAL 152 HB 0.03 -0.03 0.01 -0.04 2.12 2.09 2f2uB1 VAL 152 HG13 -0.05 0.08 -0.23 -0.04 0.97 0.73 2f2uB1 VAL 152 HG23 0.10 -0.03 -0.21 -0.04 0.95 0.76 2f2uB1 VAL 153 H 0.22 0.46 0.16 -0.55 8.24 8.53 2f2uB1 VAL 153 HA 0.06 -0.01 0.33 -0.75 4.13 3.76 2f2uB1 VAL 153 HB 0.15 -0.06 0.13 -0.04 2.12 2.31 2f2uB1 VAL 153 HG13 0.07 -0.00 -0.13 -0.04 0.97 0.87 2f2uB1 VAL 153 HG23 0.07 0.01 -0.10 -0.04 0.95 0.88 2f2uB1 GLN 154 H -0.04 0.02 0.23 -0.55 8.47 8.13 2f2uB1 GLN 154 HA -0.12 0.38 1.09 -0.75 4.36 4.96 2f2uB1 GLN 154 HB2 -0.23 0.11 0.14 -0.04 2.15 2.14 2f2uB1 GLN 154 HB3 -0.13 0.06 0.09 -0.04 2.02 2.00 2f2uB1 GLN 154 HG2 -0.23 -0.08 0.09 -0.04 2.40 2.14 2f2uB1 GLN 154 HG3 -0.88 -0.06 -0.23 -0.04 2.39 1.18 2f2uB1 GLN 154 HE21 0.05 -0.00 -0.02 -0.04 6.97 6.96 2f2uB1 GLN 154 HE22 0.03 -0.05 -0.00 -0.04 7.69 7.63 2f2uB1 LEU 155 H -0.21 0.74 0.26 -0.55 8.37 8.61 2f2uB1 LEU 155 HA -0.07 0.09 0.82 -0.75 4.35 4.43 2f2uB1 LEU 155 HB2 -0.13 -0.07 -0.18 -0.04 1.64 1.23 2f2uB1 LEU 155 HB3 -0.24 0.12 -0.21 -0.04 1.64 1.26 2f2uB1 LEU 155 HG 0.04 -0.06 -0.41 -0.04 1.64 1.17 2f2uB1 LEU 155 HD13 -0.01 0.03 -0.14 -0.04 0.93 0.76 2f2uB1 LEU 155 HD23 -0.34 0.00 -0.16 -0.04 0.89 0.35 2f2uB1 PHE 156 H 0.15 0.67 0.37 -0.55 8.34 8.97 2f2uB1 PHE 156 HA 0.09 0.13 0.76 -0.75 4.62 4.85 2f2uB1 PHE 156 HB2 -0.11 0.03 0.06 -0.04 3.15 3.09 2f2uB1 PHE 156 HB3 -0.03 -0.07 0.03 -0.04 3.06 2.95 2f2uB1 PHE 156 HD2 0.12 0.01 -0.13 -0.04 7.28 7.24 2f2uB1 PHE 156 HE2 0.19 -0.05 -0.05 -0.04 7.38 7.44 2f2uB1 PHE 156 HZ 0.14 -0.00 -0.00 -0.04 7.32 7.41 2f2uB1 CYS 157 H 0.18 0.33 0.24 -0.55 8.50 8.70 2f2uB1 CYS 157 HA 0.24 0.15 0.24 -0.75 4.58 4.45 2f2uB1 CYS 157 HB2 0.34 0.18 0.30 -0.04 2.97 3.75 2f2uB1 CYS 157 HB3 0.23 0.07 0.20 -0.04 2.97 3.43 2f2uB1 ALA 158 H 0.05 0.72 0.42 -0.55 8.40 9.04 2f2uB1 ALA 158 HA -0.03 0.15 0.91 -0.75 4.34 4.62 2f2uB1 ALA 158 HB3 -0.44 0.03 0.10 -0.04 1.41 1.07 2f2uB1 PHE 159 H -0.27 0.35 0.26 -0.55 8.34 8.14 2f2uB1 PHE 159 HA 0.05 0.10 0.64 -0.75 4.62 4.65 2f2uB1 PHE 159 HB2 0.12 0.08 0.16 -0.04 3.15 3.47 2f2uB1 PHE 159 HB3 0.12 0.05 -0.10 -0.04 3.06 3.09 2f2uB1 PHE 159 HD2 0.06 0.06 -0.30 -0.04 7.28 7.05 2f2uB1 PHE 159 HE2 -0.47 -0.07 -0.24 -0.04 7.38 6.57 2f2uB1 PHE 159 HZ -0.43 0.02 -0.31 -0.04 7.32 6.56 2f2uB1 GLN 160 H 0.41 0.34 0.24 -0.55 8.47 8.91 2f2uB1 GLN 160 HA 0.29 0.09 0.75 -0.75 4.36 4.73 2f2uB1 GLN 160 HB2 -0.03 0.19 0.20 -0.04 2.15 2.47 2f2uB1 GLN 160 HB3 0.13 -0.00 -0.22 -0.04 2.02 1.89 2f2uB1 GLN 160 HG2 0.20 -0.11 -0.02 -0.04 2.40 2.43 2f2uB1 GLN 160 HG3 0.14 0.01 -0.28 -0.04 2.39 2.22 2f2uB1 GLN 160 HE21 0.27 0.26 0.03 -0.04 6.97 7.49 2f2uB1 GLN 160 HE22 0.23 -0.13 -0.03 -0.04 7.69 7.72 2f2uB1 ASP 161 H 0.17 0.59 0.36 -0.55 8.40 8.97 2f2uB1 ASP 161 HA 0.16 0.25 0.67 -0.75 4.63 4.95 2f2uB1 ASP 161 HB2 0.16 -0.07 0.25 -0.04 2.71 3.00 2f2uB1 ASP 161 HB3 0.23 0.12 0.08 -0.04 2.70 3.09 2f2uB1 ASP 162 H 0.09 0.18 0.16 -0.55 8.40 8.29 2f2uB1 ASP 162 HA 0.07 0.13 0.27 -0.75 4.63 4.35 2f2uB1 ASP 162 HB2 0.10 0.05 0.10 -0.04 2.71 2.92 2f2uB1 ASP 162 HB3 0.08 0.05 0.12 -0.04 2.70 2.91 2f2uB1 LYS 163 H 0.03 -0.08 -0.35 -0.55 8.42 7.47 2f2uB1 LYS 163 HA -0.17 0.22 1.08 -0.75 4.32 4.70 2f2uB1 LYS 163 HB2 -0.14 -0.01 0.05 -0.04 1.87 1.73 2f2uB1 LYS 163 HB3 -0.55 -0.02 0.08 -0.04 1.79 1.25 2f2uB1 LYS 163 HG2 -0.12 0.07 -0.09 -0.04 1.46 1.28 2f2uB1 LYS 163 HG3 -0.02 -0.09 -0.12 -0.04 1.46 1.20 2f2uB1 LYS 163 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 2f2uB1 LYS 163 HD3 -0.13 0.01 0.01 -0.04 1.68 1.53 2f2uB1 LYS 163 HE2 -0.05 0.03 -0.00 -0.04 2.99 2.93 2f2uB1 LYS 163 HE3 -0.10 0.02 -0.01 -0.04 2.99 2.86 2f2uB1 TYR 164 H 0.00 0.01 0.04 -0.55 8.29 7.78 2f2uB1 TYR 164 HA -0.36 0.26 1.23 -0.75 4.56 4.93 2f2uB1 TYR 164 HB2 -0.54 -0.08 -0.07 -0.04 3.06 2.33 2f2uB1 TYR 164 HB3 -0.89 0.16 -0.06 -0.04 2.98 2.15 2f2uB1 TYR 164 HD2 -0.14 -0.01 -0.27 -0.04 7.15 6.69 2f2uB1 TYR 164 HE2 -0.04 0.01 -0.10 -0.04 6.85 6.68 2f2uB1 LEU 165 H -0.42 0.49 0.36 -0.55 8.37 8.25 2f2uB1 LEU 165 HA -0.39 0.19 0.89 -0.75 4.35 4.28 2f2uB1 LEU 165 HB2 -0.70 -0.09 0.13 -0.04 1.64 0.94 2f2uB1 LEU 165 HB3 -1.20 0.08 0.01 -0.04 1.64 0.49 2f2uB1 LEU 165 HG -1.06 -0.02 -0.10 -0.04 1.64 0.42 2f2uB1 LEU 165 HD13 -1.92 0.00 -0.09 -0.04 0.93 -1.12 2f2uB1 LEU 165 HD23 -1.06 0.03 -0.07 -0.04 0.89 -0.24 2f2uB1 TYR 166 H -0.02 0.77 0.37 -0.55 8.29 8.86 2f2uB1 TYR 166 HA -0.26 0.39 1.10 -0.75 4.56 5.04 2f2uB1 TYR 166 HB2 -1.65 -0.10 -0.04 -0.04 3.06 1.24 2f2uB1 TYR 166 HB3 -0.69 0.00 -0.09 -0.04 2.98 2.16 2f2uB1 TYR 166 HD2 -0.32 0.09 -0.27 -0.04 7.15 6.61 2f2uB1 TYR 166 HE2 -0.04 -0.02 -0.15 -0.04 6.85 6.61 2f2uB1 MET 167 H -0.05 0.47 0.25 -0.55 8.47 8.59 2f2uB1 MET 167 HA -0.01 0.24 1.02 -0.75 4.52 5.01 2f2uB1 MET 167 HB2 0.03 -0.11 0.14 -0.04 2.15 2.16 2f2uB1 MET 167 HB3 0.02 0.06 -0.03 -0.04 2.03 2.04 2f2uB1 MET 167 HG2 0.15 0.12 -0.12 -0.04 2.63 2.74 2f2uB1 MET 167 HG3 0.12 -0.07 -0.44 -0.04 2.56 2.13 2f2uB1 MET 167 HE3 0.04 0.01 -0.21 -0.04 2.10 1.90 2f2uB1 VAL 168 H 0.04 0.74 0.30 -0.55 8.24 8.77 2f2uB1 VAL 168 HA 0.00 0.12 0.77 -0.75 4.13 4.27 2f2uB1 VAL 168 HB 0.05 -0.05 0.19 -0.04 2.12 2.26 2f2uB1 VAL 168 HG13 -0.30 -0.00 -0.15 -0.04 0.97 0.48 2f2uB1 VAL 168 HG23 -0.03 -0.00 -0.15 -0.04 0.95 0.72 2f2uB1 MET 169 H 0.15 0.90 0.44 -0.55 8.47 9.41 2f2uB1 MET 169 HA 0.17 0.20 1.09 -0.75 4.52 5.23 2f2uB1 MET 169 HB2 0.13 -0.02 -0.01 -0.04 2.15 2.21 2f2uB1 MET 169 HB3 0.10 0.06 0.03 -0.04 2.03 2.18 2f2uB1 MET 169 HG2 0.05 0.03 -0.26 -0.04 2.63 2.42 2f2uB1 MET 169 HG3 0.07 -0.02 -0.33 -0.04 2.56 2.23 2f2uB1 MET 169 HE3 0.04 -0.01 -0.15 -0.04 2.10 1.94 2f2uB1 GLU 170 H 0.18 0.43 0.26 -0.55 8.60 8.92 2f2uB1 GLU 170 HA 0.66 0.04 0.53 -0.75 4.29 4.77 2f2uB1 GLU 170 HB2 0.32 0.05 0.09 -0.04 2.09 2.51 2f2uB1 GLU 170 HB3 0.52 0.02 0.14 -0.04 1.99 2.63 2f2uB1 GLU 170 HG2 0.09 -0.04 0.21 -0.04 2.34 2.56 2f2uB1 GLU 170 HG3 0.13 0.02 -0.17 -0.04 2.34 2.28 2f2uB1 TYR 171 H 0.30 0.18 0.23 -0.55 8.29 8.46 2f2uB1 TYR 171 HA 0.07 0.03 0.51 -0.75 4.56 4.42 2f2uB1 TYR 171 HB2 0.03 -0.08 -0.18 -0.04 3.06 2.80 2f2uB1 TYR 171 HB3 0.00 0.05 0.08 -0.04 2.98 3.07 2f2uB1 TYR 171 HD2 -0.03 -0.03 -0.10 -0.04 7.15 6.95 2f2uB1 TYR 171 HE2 -0.21 0.03 -0.14 -0.04 6.85 6.49 2f2uB1 MET 172 H -0.03 0.15 0.03 -0.55 8.47 8.08 2f2uB1 MET 172 HA -0.12 0.10 0.67 -0.75 4.52 4.41 2f2uB1 MET 172 HB2 0.07 -0.06 0.11 -0.04 2.15 2.23 2f2uB1 MET 172 HB3 0.00 0.13 -0.12 -0.04 2.03 1.99 2f2uB1 MET 172 HG2 0.05 0.07 -0.25 -0.04 2.63 2.46 2f2uB1 MET 172 HG3 0.05 -0.02 -0.15 -0.04 2.56 2.40 2f2uB1 MET 172 HE3 0.05 -0.02 -0.28 -0.04 2.10 1.81 2f2uB1 PRO 173 HA -0.24 0.07 0.35 -0.51 4.44 4.11 2f2uB1 PRO 173 HB2 -0.04 0.02 -0.04 -0.04 2.28 2.18 2f2uB1 PRO 173 HB3 -0.20 0.04 0.01 -0.04 2.02 1.83 2f2uB1 PRO 173 HG2 -0.12 0.06 -0.18 -0.04 2.03 1.74 2f2uB1 PRO 173 HG3 -0.11 0.02 0.02 -0.04 2.03 1.92 2f2uB1 PRO 173 HD2 -0.17 -0.05 0.23 -0.04 3.68 3.65 2f2uB1 PRO 173 HD3 -0.36 0.33 -0.05 -0.04 3.65 3.53 2f2uB1 GLY 174 H -0.10 0.35 -0.41 -0.55 8.43 7.73 2f2uB1 GLY 174 HA2 -0.07 0.02 0.43 -0.51 4.01 3.87 2f2uB1 GLY 174 HA3 -0.07 0.04 0.17 -0.51 4.01 3.64 2f2uB1 GLY 175 H -0.17 0.29 -0.21 -0.55 8.43 7.79 2f2uB1 GLY 175 HA2 -1.19 -0.01 0.28 -0.51 4.01 2.58 2f2uB1 GLY 175 HA3 -0.62 0.25 0.56 -0.51 4.01 3.69 2f2uB1 ASP 176 H -0.26 0.08 0.23 -0.55 8.40 7.90 2f2uB1 ASP 176 HA -0.09 0.39 0.97 -0.75 4.63 5.14 2f2uB1 ASP 176 HB2 -0.07 0.17 0.26 -0.04 2.71 3.03 2f2uB1 ASP 176 HB3 -0.05 0.03 0.06 -0.04 2.70 2.71 2f2uB1 LEU 177 H -0.07 0.54 0.33 -0.55 8.37 8.62 2f2uB1 LEU 177 HA -0.06 0.10 0.54 -0.75 4.35 4.17 2f2uB1 LEU 177 HB2 -0.02 0.05 0.21 -0.04 1.64 1.83 2f2uB1 LEU 177 HB3 0.12 -0.03 0.05 -0.04 1.64 1.75 2f2uB1 LEU 177 HG -0.25 0.01 -0.03 -0.04 1.64 1.33 2f2uB1 LEU 177 HD13 -0.13 0.00 -0.21 -0.04 0.93 0.56 2f2uB1 LEU 177 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 2f2uB1 VAL 178 H -0.02 0.14 -0.32 -0.55 8.24 7.50 2f2uB1 VAL 178 HA 0.05 0.10 0.46 -0.75 4.13 3.99 2f2uB1 VAL 178 HB 0.01 -0.01 0.03 -0.04 2.12 2.10 2f2uB1 VAL 178 HG13 0.04 0.03 -0.11 -0.04 0.97 0.88 2f2uB1 VAL 178 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.78 2f2uB1 ASN 179 H -0.04 0.08 -0.20 -0.55 8.53 7.83 2f2uB1 ASN 179 HA -0.02 0.05 0.37 -0.75 4.76 4.40 2f2uB1 ASN 179 HB2 -0.10 -0.13 0.16 -0.04 2.88 2.77 2f2uB1 ASN 179 HB3 -0.11 0.19 0.15 -0.04 2.79 2.98 2f2uB1 ASN 179 HD21 -0.05 0.03 -0.11 -0.04 7.03 6.85 2f2uB1 ASN 179 HD22 -0.04 -0.12 -0.03 -0.04 7.74 7.50 2f2uB1 LEU 180 H -0.01 0.28 -0.15 -0.55 8.37 7.94 2f2uB1 LEU 180 HA 0.17 0.07 0.35 -0.75 4.35 4.19 2f2uB1 LEU 180 HB2 0.01 0.09 0.02 -0.04 1.64 1.71 2f2uB1 LEU 180 HB3 -0.00 -0.02 0.08 -0.04 1.64 1.66 2f2uB1 LEU 180 HG 0.42 -0.01 -0.08 -0.04 1.64 1.93 2f2uB1 LEU 180 HD13 -0.06 -0.00 -0.08 -0.04 0.93 0.75 2f2uB1 LEU 180 HD23 0.17 -0.01 -0.26 -0.04 0.89 0.75 2f2uB1 MET 181 H 0.07 0.55 -0.15 -0.55 8.47 8.39 2f2uB1 MET 181 HA 0.14 0.04 0.42 -0.75 4.52 4.36 2f2uB1 MET 181 HB2 0.07 0.06 0.13 -0.04 2.15 2.37 2f2uB1 MET 181 HB3 0.06 0.02 0.08 -0.04 2.03 2.15 2f2uB1 MET 181 HG2 0.07 -0.02 0.04 -0.04 2.63 2.68 2f2uB1 MET 181 HG3 0.08 0.00 0.08 -0.04 2.56 2.69 2f2uB1 MET 181 HE3 0.04 0.00 -0.26 -0.04 2.10 1.85 2f2uB1 SER 182 H 0.03 0.31 -0.54 -0.55 8.46 7.71 2f2uB1 SER 182 HA 0.01 0.17 0.80 -0.75 4.49 4.71 2f2uB1 SER 182 HB2 -0.00 -0.09 0.12 -0.04 3.95 3.94 2f2uB1 SER 182 HB3 0.01 0.03 0.06 -0.04 3.93 3.98 2f2uB1 ASN 183 H -0.03 0.40 -0.17 -0.55 8.53 8.18 2f2uB1 ASN 183 HA -0.17 0.15 0.96 -0.75 4.76 4.95 2f2uB1 ASN 183 HB2 -0.45 0.05 0.03 -0.04 2.88 2.48 2f2uB1 ASN 183 HB3 -0.55 -0.09 0.13 -0.04 2.79 2.24 2f2uB1 ASN 183 HD21 -0.08 -0.05 -0.06 -0.04 7.03 6.79 2f2uB1 ASN 183 HD22 -0.12 -0.02 -0.07 -0.04 7.74 7.48 2f2uB1 TYR 184 H 0.08 0.35 -0.09 -0.55 8.29 8.08 2f2uB1 TYR 184 HA 0.05 0.12 0.65 -0.75 4.56 4.63 2f2uB1 TYR 184 HB2 0.26 0.00 -0.14 -0.04 3.06 3.14 2f2uB1 TYR 184 HB3 0.16 -0.05 -0.06 -0.04 2.98 2.99 2f2uB1 TYR 184 HD2 0.17 0.02 -0.01 -0.04 7.15 7.29 2f2uB1 TYR 184 HE2 0.10 -0.04 -0.05 -0.04 6.85 6.82 2f2uB1 ASP 185 H 0.08 0.17 0.07 -0.55 8.40 8.17 2f2uB1 ASP 185 HA 0.01 0.19 0.74 -0.75 4.63 4.82 2f2uB1 ASP 185 HB2 -0.05 -0.06 0.16 -0.04 2.71 2.72 2f2uB1 ASP 185 HB3 -0.07 0.01 0.00 -0.04 2.70 2.60 2f2uB1 VAL 186 H 0.03 0.31 0.04 -0.55 8.24 8.07 2f2uB1 VAL 186 HA -0.12 0.06 0.39 -0.75 4.13 3.71 2f2uB1 VAL 186 HB 0.08 0.19 0.13 -0.04 2.12 2.48 2f2uB1 VAL 186 HG13 0.38 -0.02 -0.13 -0.04 0.97 1.16 2f2uB1 VAL 186 HG23 0.23 0.03 -0.05 -0.04 0.95 1.11 2f2uB1 PRO 187 HA -0.14 0.20 0.66 -0.51 4.44 4.64 2f2uB1 PRO 187 HB2 -0.22 -0.16 0.09 -0.04 2.28 1.96 2f2uB1 PRO 187 HB3 -0.30 0.13 0.15 -0.04 2.02 1.97 2f2uB1 PRO 187 HG2 -0.91 -0.21 0.08 -0.04 2.03 0.94 2f2uB1 PRO 187 HG3 -0.92 0.12 0.11 -0.04 2.03 1.29 2f2uB1 PRO 187 HD2 -1.54 0.01 0.27 -0.04 3.68 2.38 2f2uB1 PRO 187 HD3 -0.92 0.48 0.34 -0.04 3.65 3.51 2f2uB1 GLU 188 H -0.03 0.22 0.20 -0.55 8.60 8.45 2f2uB1 GLU 188 HA 0.14 0.10 0.27 -0.75 4.29 4.04 2f2uB1 GLU 188 HB2 0.05 0.09 0.22 -0.04 2.09 2.40 2f2uB1 GLU 188 HB3 0.05 0.02 0.11 -0.04 1.99 2.12 2f2uB1 GLU 188 HG2 0.19 0.04 0.00 -0.04 2.34 2.53 2f2uB1 GLU 188 HG3 0.32 0.02 0.11 -0.04 2.34 2.75 2f2uB1 LYS 189 H 0.02 0.09 -0.31 -0.55 8.42 7.67 2f2uB1 LYS 189 HA 0.11 0.11 0.44 -0.75 4.32 4.22 2f2uB1 LYS 189 HB2 0.05 0.01 0.08 -0.04 1.87 1.96 2f2uB1 LYS 189 HB3 0.08 0.00 0.06 -0.04 1.79 1.89 2f2uB1 LYS 189 HG2 0.30 0.05 -0.15 -0.04 1.46 1.62 2f2uB1 LYS 189 HG3 0.15 -0.02 0.05 -0.04 1.46 1.60 2f2uB1 LYS 189 HD2 0.09 0.03 -0.01 -0.04 1.69 1.76 2f2uB1 LYS 189 HD3 0.04 -0.03 0.02 -0.04 1.68 1.67 2f2uB1 LYS 189 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 2f2uB1 LYS 189 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 2f2uB1 TRP 190 H 0.29 0.35 -0.21 -0.55 7.97 7.85 2f2uB1 TRP 190 HA -0.03 0.12 0.63 -0.75 4.62 4.59 2f2uB1 TRP 190 HB2 0.10 0.15 0.12 -0.04 3.23 3.55 2f2uB1 TRP 190 HB3 0.18 -0.00 -0.03 -0.04 3.23 3.34 2f2uB1 TRP 190 HD1 -0.04 -0.13 -0.29 -0.04 7.22 6.72 2f2uB1 TRP 190 HE1 -0.08 0.02 -0.01 -0.04 10.20 10.09 2f2uB1 TRP 190 HE3 0.07 -0.02 -0.08 -0.04 7.59 7.52 2f2uB1 TRP 190 HZ2 -0.13 0.02 0.01 -0.04 7.44 7.30 2f2uB1 TRP 190 HZ3 -0.52 0.03 -0.12 -0.04 7.13 6.47 2f2uB1 TRP 190 HH2 -0.46 0.02 -0.04 -0.04 7.19 6.66 2f2uB1 ALA 191 H 0.33 0.46 -0.09 -0.55 8.40 8.55 2f2uB1 ALA 191 HA 0.34 0.01 0.30 -0.75 4.34 4.25 2f2uB1 ALA 191 HB3 0.21 0.05 -0.02 -0.04 1.41 1.61 2f2uB1 LYS 192 H 0.29 0.44 -0.38 -0.55 8.42 8.21 2f2uB1 LYS 192 HA 0.42 -0.00 0.34 -0.75 4.32 4.32 2f2uB1 LYS 192 HB2 -0.16 0.11 0.11 -0.04 1.87 1.89 2f2uB1 LYS 192 HB3 0.20 0.09 0.04 -0.04 1.79 2.07 2f2uB1 LYS 192 HG2 0.46 -0.05 -0.15 -0.04 1.46 1.68 2f2uB1 LYS 192 HG3 -0.46 -0.03 -0.06 -0.04 1.46 0.87 2f2uB1 LYS 192 HD2 -0.11 -0.11 -0.04 -0.04 1.69 1.39 2f2uB1 LYS 192 HD3 -0.29 0.11 -0.13 -0.04 1.68 1.32 2f2uB1 LYS 192 HE2 -1.18 0.05 0.06 -0.04 2.99 1.89 2f2uB1 LYS 192 HE3 -0.31 -0.08 -0.04 -0.04 2.99 2.53 2f2uB1 PHE 193 H 0.32 0.26 -0.40 -0.55 8.34 7.96 2f2uB1 PHE 193 HA -0.29 0.01 0.38 -0.75 4.62 3.97 2f2uB1 PHE 193 HB2 -0.11 0.06 0.17 -0.04 3.15 3.23 2f2uB1 PHE 193 HB3 -0.50 0.15 0.25 -0.04 3.06 2.92 2f2uB1 PHE 193 HD2 -1.02 -0.02 -0.06 -0.04 7.28 6.14 2f2uB1 PHE 193 HE2 -0.22 0.11 -0.07 -0.04 7.38 7.17 2f2uB1 PHE 193 HZ -0.20 0.03 -0.11 -0.04 7.32 6.99 2f2uB1 TYR 194 H 0.05 0.59 -0.00 -0.55 8.29 8.38 2f2uB1 TYR 194 HA -0.07 0.02 0.34 -0.75 4.56 4.09 2f2uB1 TYR 194 HB2 0.27 0.05 0.04 -0.04 3.06 3.38 2f2uB1 TYR 194 HB3 0.40 -0.05 -0.05 -0.04 2.98 3.24 2f2uB1 TYR 194 HD2 0.20 -0.05 -0.12 -0.04 7.15 7.15 2f2uB1 TYR 194 HE2 0.14 0.07 -0.05 -0.04 6.85 6.97 2f2uB1 THR 195 H 0.36 0.64 -0.22 -0.55 8.28 8.51 2f2uB1 THR 195 HA 0.47 -0.02 0.42 -0.75 4.39 4.50 2f2uB1 THR 195 HB 0.67 0.11 0.08 -0.04 4.32 5.13 2f2uB1 THR 195 HG23 0.59 -0.03 -0.10 -0.04 1.22 1.64 2f2uB1 ALA 196 H 0.11 0.62 -0.18 -0.55 8.40 8.39 2f2uB1 ALA 196 HA 0.01 -0.01 0.39 -0.75 4.34 3.97 2f2uB1 ALA 196 HB3 -0.96 0.04 0.07 -0.04 1.41 0.52 2f2uB1 GLU 197 H -0.39 0.49 -0.27 -0.55 8.60 7.88 2f2uB1 GLU 197 HA -0.76 0.02 0.45 -0.75 4.29 3.25 2f2uB1 GLU 197 HB2 -0.24 0.11 0.12 -0.04 2.09 2.04 2f2uB1 GLU 197 HB3 -0.16 -0.03 0.00 -0.04 1.99 1.76 2f2uB1 GLU 197 HG2 -0.38 -0.07 -0.07 -0.04 2.34 1.77 2f2uB1 GLU 197 HG3 -1.20 0.23 -0.02 -0.04 2.34 1.30 2f2uB1 VAL 198 H -0.06 0.64 -0.10 -0.55 8.24 8.17 2f2uB1 VAL 198 HA -0.19 0.02 0.43 -0.75 4.13 3.64 2f2uB1 VAL 198 HB 0.10 0.12 0.14 -0.04 2.12 2.44 2f2uB1 VAL 198 HG13 -0.13 -0.03 -0.15 -0.04 0.97 0.62 2f2uB1 VAL 198 HG23 -0.19 0.05 -0.02 -0.04 0.95 0.75 2f2uB1 VAL 199 H 0.05 0.67 -0.19 -0.55 8.24 8.22 2f2uB1 VAL 199 HA 0.39 -0.03 0.39 -0.75 4.13 4.12 2f2uB1 VAL 199 HB 0.16 0.18 0.15 -0.04 2.12 2.57 2f2uB1 VAL 199 HG13 -0.18 -0.03 -0.15 -0.04 0.97 0.57 2f2uB1 VAL 199 HG23 0.27 0.02 -0.01 -0.04 0.95 1.19 2f2uB1 LEU 200 H -0.29 0.50 -0.22 -0.55 8.37 7.81 2f2uB1 LEU 200 HA -0.16 -0.01 0.46 -0.75 4.35 3.89 2f2uB1 LEU 200 HB2 -1.07 0.11 0.17 -0.04 1.64 0.81 2f2uB1 LEU 200 HB3 -0.57 -0.03 0.01 -0.04 1.64 1.01 2f2uB1 LEU 200 HG 0.30 0.02 0.05 -0.04 1.64 1.97 2f2uB1 LEU 200 HD13 0.12 -0.01 -0.03 -0.04 0.93 0.96 2f2uB1 LEU 200 HD23 0.21 -0.01 0.04 -0.04 0.89 1.09 2f2uB1 ALA 201 H -0.75 0.62 -0.14 -0.55 8.40 7.59 2f2uB1 ALA 201 HA -0.27 -0.00 0.42 -0.75 4.34 3.73 2f2uB1 ALA 201 HB3 -0.14 0.03 0.10 -0.04 1.41 1.36 2f2uB1 LEU 202 H -0.20 0.75 -0.10 -0.55 8.37 8.27 2f2uB1 LEU 202 HA -0.29 0.01 0.41 -0.75 4.35 3.72 2f2uB1 LEU 202 HB2 -0.25 0.15 0.12 -0.04 1.64 1.62 2f2uB1 LEU 202 HB3 -0.94 -0.10 -0.02 -0.04 1.64 0.55 2f2uB1 LEU 202 HG -0.27 0.10 0.03 -0.04 1.64 1.46 2f2uB1 LEU 202 HD13 -0.42 -0.02 -0.09 -0.04 0.93 0.36 2f2uB1 LEU 202 HD23 -0.32 -0.04 0.02 -0.04 0.89 0.50 2f2uB1 ASP 203 H -0.05 0.56 -0.18 -0.55 8.40 8.18 2f2uB1 ASP 203 HA 0.07 -0.05 0.49 -0.75 4.63 4.38 2f2uB1 ASP 203 HB2 0.12 0.04 0.15 -0.04 2.71 2.98 2f2uB1 ASP 203 HB3 0.00 0.16 0.14 -0.04 2.70 2.96 2f2uB1 ALA 204 H -0.04 0.51 -0.30 -0.55 8.40 8.02 2f2uB1 ALA 204 HA 0.08 0.02 0.40 -0.75 4.34 4.08 2f2uB1 ALA 204 HB3 0.17 0.06 0.10 -0.04 1.41 1.70 2f2uB1 ILE 205 H -0.06 0.38 -0.18 -0.55 8.25 7.84 2f2uB1 ILE 205 HA 0.01 0.09 0.49 -0.75 4.18 4.02 2f2uB1 ILE 205 HB -0.07 0.04 0.12 -0.04 1.89 1.94 2f2uB1 ILE 205 HG12 -0.03 -0.00 -0.08 -0.04 1.49 1.34 2f2uB1 ILE 205 HG13 0.05 0.04 -0.08 -0.04 1.21 1.18 2f2uB1 ILE 205 HG23 0.11 0.02 -0.25 -0.04 0.93 0.77 2f2uB1 ILE 205 HD13 0.32 -0.02 -0.12 -0.04 0.88 1.01 2f2uB1 HIS 206 H -0.06 0.53 -0.06 -0.55 8.41 8.28 2f2uB1 HIS 206 HA 0.00 0.24 0.63 -0.75 4.63 4.75 2f2uB1 HIS 206 HB2 0.06 0.05 0.19 -0.04 3.26 3.53 2f2uB1 HIS 206 HB3 0.05 -0.09 0.04 -0.04 3.20 3.16 2f2uB1 HIS 206 HD2 -0.05 0.41 0.12 -0.04 6.97 7.41 2f2uB1 HIS 206 HE1 -1.26 -0.03 -0.03 -0.04 7.75 6.38 2f2uB1 SER 207 H 0.11 0.69 -0.10 -0.55 8.46 8.62 2f2uB1 SER 207 HA 0.08 -0.03 0.47 -0.75 4.49 4.26 2f2uB1 SER 207 HB2 0.07 0.20 0.11 -0.04 3.95 4.28 2f2uB1 SER 207 HB3 0.06 -0.04 0.05 -0.04 3.93 3.96 2f2uB1 MET 208 H 0.06 0.23 -0.71 -0.55 8.47 7.50 2f2uB1 MET 208 HA 0.03 0.13 0.70 -0.75 4.52 4.63 2f2uB1 MET 208 HB2 0.02 0.12 0.07 -0.04 2.15 2.31 2f2uB1 MET 208 HB3 0.01 -0.05 0.11 -0.04 2.03 2.06 2f2uB1 MET 208 HG2 0.02 0.00 0.01 -0.04 2.63 2.62 2f2uB1 MET 208 HG3 0.03 0.13 -0.00 -0.04 2.56 2.67 2f2uB1 MET 208 HE3 -0.01 -0.01 -0.04 -0.04 2.10 1.99 2f2uB1 GLY 209 H 0.05 0.56 -0.37 -0.55 8.43 8.13 2f2uB1 GLY 209 HA2 0.02 -0.01 0.30 -0.51 4.01 3.81 2f2uB1 GLY 209 HA3 0.01 0.08 0.54 -0.51 4.01 4.14 2f2uB1 LEU 210 H 0.06 0.34 0.04 -0.55 8.37 8.27 2f2uB1 LEU 210 HA 0.02 0.29 1.16 -0.75 4.35 5.06 2f2uB1 LEU 210 HB2 0.04 0.11 -0.06 -0.04 1.64 1.69 2f2uB1 LEU 210 HB3 0.04 -0.03 -0.16 -0.04 1.64 1.44 2f2uB1 LEU 210 HG 0.01 0.08 -0.50 -0.04 1.64 1.19 2f2uB1 LEU 210 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.74 2f2uB1 LEU 210 HD23 0.00 -0.00 -0.35 -0.04 0.89 0.49 2f2uB1 ILE 211 H 0.02 0.62 0.29 -0.55 8.25 8.64 2f2uB1 ILE 211 HA 0.12 0.05 0.74 -0.75 4.18 4.34 2f2uB1 ILE 211 HB 0.00 0.12 0.06 -0.04 1.89 2.03 2f2uB1 ILE 211 HG12 -0.11 -0.14 -0.10 -0.04 1.49 1.11 2f2uB1 ILE 211 HG13 -0.09 0.08 -0.27 -0.04 1.21 0.89 2f2uB1 ILE 211 HG23 0.10 -0.02 -0.22 -0.04 0.93 0.74 2f2uB1 ILE 211 HD13 -0.05 0.02 -0.21 -0.04 0.88 0.59 2f2uB1 HIS 212 H 0.20 0.07 0.09 -0.55 8.41 8.23 2f2uB1 HIS 212 HA 0.10 0.18 0.53 -0.75 4.63 4.70 2f2uB1 HIS 212 HB2 0.02 0.10 0.03 -0.04 3.26 3.37 2f2uB1 HIS 212 HB3 -0.02 -0.15 0.11 -0.04 3.20 3.09 2f2uB1 HIS 212 HD2 0.20 0.02 -0.10 -0.04 6.97 7.05 2f2uB1 HIS 212 HE1 -0.09 0.18 -0.17 -0.04 7.75 7.62 2f2uB1 ARG 213 H 0.15 -0.01 -0.02 -0.55 8.46 8.04 2f2uB1 ARG 213 HA 0.10 -0.05 0.20 -0.75 4.34 3.84 2f2uB1 ARG 213 HB2 0.08 0.07 -0.72 -0.04 1.90 1.30 2f2uB1 ARG 213 HB3 0.06 0.11 0.02 -0.04 1.80 1.96 2f2uB1 ARG 213 HG2 0.27 -0.11 -0.08 -0.04 1.67 1.71 2f2uB1 ARG 213 HG3 0.20 0.10 -0.06 -0.04 1.67 1.88 2f2uB1 ARG 213 HD2 0.01 -0.09 0.02 -0.04 3.22 3.12 2f2uB1 ARG 213 HD3 -0.05 -0.03 -0.01 -0.04 3.22 3.08 2f2uB1 ASP 214 H 0.55 -0.02 -0.47 -0.55 8.40 7.91 2f2uB1 ASP 214 HA 0.10 0.15 0.45 -0.75 4.63 4.57 2f2uB1 ASP 214 HB2 0.05 0.14 -0.37 -0.04 2.71 2.48 2f2uB1 ASP 214 HB3 0.15 0.04 -0.07 -0.04 2.70 2.78 2f2uB1 VAL 215 H 0.06 0.04 -0.03 -0.55 8.24 7.77 2f2uB1 VAL 215 HA -0.36 0.12 0.51 -0.75 4.13 3.65 2f2uB1 VAL 215 HB -0.06 0.01 0.16 -0.04 2.12 2.19 2f2uB1 VAL 215 HG13 -0.25 0.03 -0.20 -0.04 0.97 0.51 2f2uB1 VAL 215 HG23 -0.29 -0.03 0.05 -0.04 0.95 0.64 2f2uB1 LYS 216 H -0.27 0.33 0.27 -0.55 8.42 8.19 2f2uB1 LYS 216 HA -0.69 0.19 0.40 -0.75 4.32 3.47 2f2uB1 LYS 216 HB2 -0.62 -0.05 0.08 -0.04 1.87 1.23 2f2uB1 LYS 216 HB3 -0.69 0.12 -0.03 -0.04 1.79 1.16 2f2uB1 LYS 216 HG2 -0.12 0.27 -0.19 -0.04 1.46 1.37 2f2uB1 LYS 216 HG3 -0.15 -0.21 -0.07 -0.04 1.46 0.99 2f2uB1 LYS 216 HD2 -0.06 -0.05 -0.05 -0.04 1.69 1.49 2f2uB1 LYS 216 HD3 -0.08 0.02 -0.12 -0.04 1.68 1.45 2f2uB1 LYS 216 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 2f2uB1 LYS 216 HE3 0.02 0.12 -0.08 -0.04 2.99 3.02 2f2uB1 PRO 217 HA -0.19 0.11 0.43 -0.51 4.44 4.27 2f2uB1 PRO 217 HB2 0.03 -0.04 -0.22 -0.04 2.28 2.01 2f2uB1 PRO 217 HB3 0.20 0.13 -0.02 -0.04 2.02 2.30 2f2uB1 PRO 217 HG2 -0.06 -0.04 0.03 -0.04 2.03 1.92 2f2uB1 PRO 217 HG3 0.15 0.15 -0.00 -0.04 2.03 2.28 2f2uB1 PRO 217 HD2 -0.91 0.11 0.19 -0.04 3.68 3.03 2f2uB1 PRO 217 HD3 -0.07 0.20 0.10 -0.04 3.65 3.84 2f2uB1 ASP 218 H -0.13 0.11 -0.35 -0.55 8.40 7.48 2f2uB1 ASP 218 HA -0.03 0.01 0.46 -0.75 4.63 4.32 2f2uB1 ASP 218 HB2 -0.02 0.04 -0.04 -0.04 2.71 2.65 2f2uB1 ASP 218 HB3 0.05 0.03 0.05 -0.04 2.70 2.79 2f2uB1 ASN 219 H -0.16 0.46 -0.23 -0.55 8.53 8.05 2f2uB1 ASN 219 HA -0.17 0.15 0.77 -0.75 4.76 4.75 2f2uB1 ASN 219 HB2 -0.17 -0.03 0.19 -0.04 2.88 2.82 2f2uB1 ASN 219 HB3 -0.15 0.16 0.27 -0.04 2.79 3.03 2f2uB1 ASN 219 HD21 0.06 -0.12 0.02 -0.04 7.03 6.94 2f2uB1 ASN 219 HD22 0.06 0.33 0.15 -0.04 7.74 8.24 2f2uB1 MET 220 H -0.14 0.35 -0.27 -0.55 8.47 7.86 2f2uB1 MET 220 HA -0.11 0.22 0.91 -0.75 4.52 4.78 2f2uB1 MET 220 HB2 -0.16 -0.10 0.19 -0.04 2.15 2.04 2f2uB1 MET 220 HB3 -0.14 0.05 -0.01 -0.04 2.03 1.89 2f2uB1 MET 220 HG2 -0.30 0.04 -0.15 -0.04 2.63 2.18 2f2uB1 MET 220 HG3 -0.30 0.05 -0.16 -0.04 2.56 2.11 2f2uB1 MET 220 HE3 -0.85 -0.01 -0.23 -0.04 2.10 0.96 2f2uB1 LEU 221 H -0.02 0.69 0.29 -0.55 8.37 8.78 2f2uB1 LEU 221 HA -0.04 0.26 0.86 -0.75 4.35 4.67 2f2uB1 LEU 221 HB2 0.01 0.04 -0.04 -0.04 1.64 1.61 2f2uB1 LEU 221 HB3 0.02 0.03 -0.10 -0.04 1.64 1.56 2f2uB1 LEU 221 HG -0.05 -0.06 -0.43 -0.04 1.64 1.06 2f2uB1 LEU 221 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.75 2f2uB1 LEU 221 HD23 0.07 0.02 -0.26 -0.04 0.89 0.69 2f2uB1 LEU 222 H -0.04 0.63 0.12 -0.55 8.37 8.54 2f2uB1 LEU 222 HA 0.07 0.24 0.63 -0.75 4.35 4.53 2f2uB1 LEU 222 HB2 -0.04 -0.01 -0.08 -0.04 1.64 1.47 2f2uB1 LEU 222 HB3 0.01 -0.00 -0.12 -0.04 1.64 1.49 2f2uB1 LEU 222 HG -0.04 -0.03 -0.34 -0.04 1.64 1.18 2f2uB1 LEU 222 HD13 -0.07 0.03 -0.15 -0.04 0.93 0.70 2f2uB1 LEU 222 HD23 0.13 0.08 -0.35 -0.04 0.89 0.71 2f2uB1 ASP 223 H 0.07 0.62 0.15 -0.55 8.40 8.69 2f2uB1 ASP 223 HA -0.04 0.12 0.62 -0.75 4.63 4.58 2f2uB1 ASP 223 HB2 -0.01 -0.06 0.19 -0.04 2.71 2.80 2f2uB1 ASP 223 HB3 0.04 0.13 0.03 -0.04 2.70 2.85 2f2uB1 LYS 224 H -0.13 0.21 0.18 -0.55 8.42 8.12 2f2uB1 LYS 224 HA -0.12 0.12 0.40 -0.75 4.32 3.96 2f2uB1 LYS 224 HB2 -0.27 0.06 0.06 -0.04 1.87 1.68 2f2uB1 LYS 224 HB3 -0.15 0.03 0.13 -0.04 1.79 1.76 2f2uB1 LYS 224 HG2 -0.21 -0.04 0.15 -0.04 1.46 1.32 2f2uB1 LYS 224 HG3 -0.87 0.01 -0.04 -0.04 1.46 0.51 2f2uB1 LYS 224 HD2 -0.21 0.02 -0.01 -0.04 1.69 1.45 2f2uB1 LYS 224 HD3 -0.11 0.01 0.04 -0.04 1.68 1.59 2f2uB1 LYS 224 HE2 -0.01 0.00 0.02 -0.04 2.99 2.97 2f2uB1 LYS 224 HE3 -0.02 0.01 0.05 -0.04 2.99 2.98 2f2uB1 HIS 225 H -0.09 -0.03 -0.36 -0.55 8.41 7.38 2f2uB1 HIS 225 HA 0.00 0.26 0.85 -0.75 4.63 4.98 2f2uB1 HIS 225 HB2 0.18 -0.05 0.01 -0.04 3.26 3.37 2f2uB1 HIS 225 HB3 0.10 0.05 0.13 -0.04 3.20 3.44 2f2uB1 HIS 225 HD2 0.03 0.01 -0.01 -0.04 6.97 6.95 2f2uB1 HIS 225 HE1 0.01 0.01 -0.05 -0.04 7.75 7.67 2f2uB1 GLY 226 H 0.00 0.47 -0.28 -0.55 8.43 8.08 2f2uB1 GLY 226 HA2 -0.02 0.08 0.32 -0.51 4.01 3.88 2f2uB1 GLY 226 HA3 -0.12 0.23 0.61 -0.51 4.01 4.22 2f2uB1 HIS 227 H 0.19 -0.05 -0.20 -0.55 8.41 7.81 2f2uB1 HIS 227 HA 0.31 0.14 0.72 -0.75 4.63 5.04 2f2uB1 HIS 227 HB2 0.07 -0.08 0.03 -0.04 3.26 3.23 2f2uB1 HIS 227 HB3 0.09 0.07 0.01 -0.04 3.20 3.33 2f2uB1 HIS 227 HD2 0.10 -0.13 -0.10 -0.04 6.97 6.79 2f2uB1 HIS 227 HE1 0.22 0.11 -0.06 -0.04 7.75 7.98 2f2uB1 LEU 228 H 0.38 0.07 0.13 -0.55 8.37 8.40 2f2uB1 LEU 228 HA 0.17 0.37 0.66 -0.75 4.35 4.80 2f2uB1 LEU 228 HB2 0.23 -0.02 0.01 -0.04 1.64 1.82 2f2uB1 LEU 228 HB3 0.26 -0.07 0.04 -0.04 1.64 1.83 2f2uB1 LEU 228 HG 0.07 0.11 -0.07 -0.04 1.64 1.71 2f2uB1 LEU 228 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.78 2f2uB1 LEU 228 HD23 0.05 -0.02 -0.38 -0.04 0.89 0.50 2f2uB1 LYS 229 H 0.11 0.69 0.37 -0.55 8.42 9.03 2f2uB1 LYS 229 HA 0.27 0.21 0.68 -0.75 4.32 4.72 2f2uB1 LYS 229 HB2 0.08 -0.09 -0.10 -0.04 1.87 1.73 2f2uB1 LYS 229 HB3 0.12 -0.02 -0.22 -0.04 1.79 1.63 2f2uB1 LYS 229 HG2 0.07 0.19 -0.17 -0.04 1.46 1.52 2f2uB1 LYS 229 HG3 0.07 -0.02 -0.34 -0.04 1.46 1.14 2f2uB1 LYS 229 HD2 0.05 -0.09 -0.20 -0.04 1.69 1.41 2f2uB1 LYS 229 HD3 0.05 -0.02 -0.39 -0.04 1.68 1.28 2f2uB1 LYS 229 HE2 0.01 -0.05 -0.09 -0.04 2.99 2.82 2f2uB1 LYS 229 HE3 0.02 -0.10 -0.08 -0.04 2.99 2.79 2f2uB1 LEU 230 H 0.20 0.76 0.36 -0.55 8.37 9.15 2f2uB1 LEU 230 HA -0.05 0.18 0.95 -0.75 4.35 4.68 2f2uB1 LEU 230 HB2 0.29 0.03 0.13 -0.04 1.64 2.04 2f2uB1 LEU 230 HB3 0.02 0.05 0.01 -0.04 1.64 1.68 2f2uB1 LEU 230 HG 0.00 -0.02 -0.03 -0.04 1.64 1.55 2f2uB1 LEU 230 HD13 -0.05 -0.01 -0.13 -0.04 0.93 0.71 2f2uB1 LEU 230 HD23 -0.24 0.01 0.01 -0.04 0.89 0.63 2f2uB1 ALA 231 H -0.23 0.59 0.35 -0.55 8.40 8.56 2f2uB1 ALA 231 HA -0.29 0.12 0.66 -0.75 4.34 4.07 2f2uB1 ALA 231 HB3 -0.13 -0.00 -0.05 -0.04 1.41 1.19 2f2uB1 ASP 232 H -0.27 0.13 0.07 -0.55 8.40 7.77 2f2uB1 ASP 232 HA -0.11 -0.04 0.40 -0.75 4.63 4.12 2f2uB1 ASP 232 HB2 -0.17 0.17 0.06 -0.04 2.71 2.73 2f2uB1 ASP 232 HB3 -0.03 -0.07 0.06 -0.04 2.70 2.62 2f2uB1 PHE 233 H 0.06 0.13 0.01 -0.55 8.34 7.99 2f2uB1 PHE 233 HA -0.22 0.23 0.68 -0.75 4.62 4.56 2f2uB1 PHE 233 HB2 0.01 -0.02 0.00 -0.04 3.15 3.10 2f2uB1 PHE 233 HB3 -0.03 0.05 0.03 -0.04 3.06 3.07 2f2uB1 PHE 233 HD2 0.03 -0.02 -0.11 -0.04 7.28 7.14 2f2uB1 PHE 233 HE2 0.08 0.03 -0.14 -0.04 7.38 7.31 2f2uB1 PHE 233 HZ 0.06 0.11 -0.21 -0.04 7.32 7.24 2f2uB1 GLY 234 H 0.06 0.12 -0.35 -0.55 8.43 7.72 2f2uB1 GLY 234 HA2 0.31 0.12 0.23 -0.51 4.01 4.15 2f2uB1 GLY 234 HA3 0.24 0.02 0.20 -0.51 4.01 3.95 2f2uB1 THR 235 H -0.03 0.06 -0.41 -0.55 8.28 7.34 2f2uB1 THR 235 HA 0.03 0.22 0.92 -0.75 4.39 4.80 2f2uB1 THR 235 HB 0.01 0.01 0.04 -0.04 4.32 4.34 2f2uB1 THR 235 HG23 -0.01 -0.03 -0.16 -0.04 1.22 0.98 2f2uB1 CYS 236 H 0.02 0.17 -0.26 -0.55 8.50 7.88 2f2uB1 CYS 236 HA -0.00 0.26 0.48 -0.75 4.58 4.57 2f2uB1 CYS 236 HB2 0.06 0.06 0.06 -0.04 2.97 3.11 2f2uB1 CYS 236 HB3 0.03 -0.02 -0.10 -0.04 2.97 2.84 2f2uB1 MET 237 H 0.01 0.33 0.30 -0.55 8.47 8.56 2f2uB1 MET 237 HA -0.05 0.16 0.84 -0.75 4.52 4.72 2f2uB1 MET 237 HB2 -0.07 -0.08 -0.00 -0.04 2.15 1.97 2f2uB1 MET 237 HB3 -0.15 -0.07 0.05 -0.04 2.03 1.81 2f2uB1 MET 237 HG2 -0.06 0.01 -0.10 -0.04 2.63 2.44 2f2uB1 MET 237 HG3 -0.01 0.31 -0.53 -0.04 2.56 2.29 2f2uB1 MET 237 HE3 0.10 0.05 -0.07 -0.04 2.10 2.14 2f2uB1 LYS 238 H -0.09 0.09 0.15 -0.55 8.42 8.02 2f2uB1 LYS 238 HA -0.02 0.33 0.79 -0.75 4.32 4.66 2f2uB1 LYS 238 HB2 -0.02 -0.04 0.09 -0.04 1.87 1.86 2f2uB1 LYS 238 HB3 -0.01 -0.09 0.10 -0.04 1.79 1.74 2f2uB1 LYS 238 HG2 -0.00 -0.09 0.02 -0.04 1.46 1.35 2f2uB1 LYS 238 HG3 -0.00 0.24 0.08 -0.04 1.46 1.74 2f2uB1 LYS 238 HD2 -0.00 0.19 -0.00 -0.04 1.69 1.83 2f2uB1 LYS 238 HD3 -0.01 -0.09 -0.03 -0.04 1.68 1.51 2f2uB1 LYS 238 HE2 -0.01 -0.10 0.05 -0.04 2.99 2.89 2f2uB1 LYS 238 HE3 0.00 -0.02 0.17 -0.04 2.99 3.10 2f2uB1 MET 239 H -0.02 0.68 0.33 -0.55 8.47 8.92 2f2uB1 MET 239 HA -0.05 0.24 0.61 -0.75 4.52 4.57 2f2uB1 MET 239 HB2 -0.02 0.04 -0.00 -0.04 2.15 2.12 2f2uB1 MET 239 HB3 -0.03 -0.07 -0.10 -0.04 2.03 1.79 2f2uB1 MET 239 HG2 -0.07 -0.00 -0.27 -0.04 2.63 2.25 2f2uB1 MET 239 HG3 -0.05 -0.00 -0.25 -0.04 2.56 2.21 2f2uB1 MET 239 HE3 -0.04 -0.07 0.08 -0.04 2.10 2.03 2f2uB1 ASP 240 H -0.01 0.16 0.13 -0.55 8.40 8.14 2f2uB1 ASP 240 HA -0.01 0.31 0.85 -0.75 4.63 5.03 2f2uB1 ASP 240 HB2 -0.02 -0.09 0.22 -0.04 2.71 2.78 2f2uB1 ASP 240 HB3 -0.01 0.13 -0.05 -0.04 2.70 2.73 2f2uB1 GLU 241 H -0.02 0.19 0.15 -0.55 8.60 8.38 2f2uB1 GLU 241 HA -0.00 0.14 0.36 -0.75 4.29 4.04 2f2uB1 GLU 241 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 2f2uB1 GLU 241 HB3 -0.00 0.05 0.05 -0.04 1.99 2.04 2f2uB1 GLU 241 HG2 -0.01 0.02 0.05 -0.04 2.34 2.36 2f2uB1 GLU 241 HG3 -0.00 0.04 0.06 -0.04 2.34 2.40 2f2uB1 THR 242 H -0.01 0.04 -0.28 -0.55 8.28 7.48 2f2uB1 THR 242 HA 0.00 0.14 0.49 -0.75 4.39 4.27 2f2uB1 THR 242 HB 0.01 0.04 0.07 -0.04 4.32 4.40 2f2uB1 THR 242 HG23 -0.01 0.01 0.00 -0.04 1.22 1.18 2f2uB1 GLY 243 H -0.01 0.49 -0.35 -0.55 8.43 8.02 2f2uB1 GLY 243 HA2 -0.01 0.11 0.30 -0.51 4.01 3.90 2f2uB1 GLY 243 HA3 0.01 0.08 0.48 -0.51 4.01 4.06 2f2uB1 MET 244 H -0.02 -0.05 -0.39 -0.55 8.47 7.47 2f2uB1 MET 244 HA -0.07 0.19 0.94 -0.75 4.52 4.82 2f2uB1 MET 244 HB2 -0.01 -0.04 -0.10 -0.04 2.15 1.95 2f2uB1 MET 244 HB3 -0.05 0.07 0.03 -0.04 2.03 2.04 2f2uB1 MET 244 HG2 0.02 -0.11 -0.49 -0.04 2.63 2.00 2f2uB1 MET 244 HG3 0.02 0.16 -0.33 -0.04 2.56 2.36 2f2uB1 MET 244 HE3 0.06 0.01 -0.07 -0.04 2.10 2.06 2f2uB1 VAL 245 H -0.27 0.40 0.32 -0.55 8.24 8.15 2f2uB1 VAL 245 HA -0.19 0.37 0.81 -0.75 4.13 4.37 2f2uB1 VAL 245 HB -0.34 -0.12 0.15 -0.04 2.12 1.77 2f2uB1 VAL 245 HG13 -0.17 0.04 -0.19 -0.04 0.97 0.61 2f2uB1 VAL 245 HG23 -0.60 0.04 0.00 -0.04 0.95 0.35 2f2uB1 HIS 246 H -0.71 0.14 0.17 -0.55 8.41 7.47 2f2uB1 HIS 246 HA -1.33 0.18 0.70 -0.75 4.63 3.42 2f2uB1 HIS 246 HB2 -0.31 0.01 0.15 -0.04 3.26 3.07 2f2uB1 HIS 246 HB3 -0.29 0.00 -0.12 -0.04 3.20 2.76 2f2uB1 HIS 246 HD2 -0.12 0.00 -0.07 -0.04 6.97 6.73 2f2uB1 HIS 246 HE1 -0.09 0.03 -0.04 -0.04 7.75 7.60 2f2uB1 CYS 247 H -0.54 0.01 0.11 -0.55 8.50 7.54 2f2uB1 CYS 247 HA -0.18 0.23 0.95 -0.75 4.58 4.82 2f2uB1 CYS 247 HB2 -0.21 -0.02 0.02 -0.04 2.97 2.72 2f2uB1 CYS 247 HB3 -0.10 0.05 -0.09 -0.04 2.97 2.80 2f2uB1 ASP 248 H 0.01 0.19 0.07 -0.55 8.40 8.12 2f2uB1 ASP 248 HA 0.16 0.18 0.71 -0.75 4.63 4.93 2f2uB1 ASP 248 HB2 0.06 -0.02 0.21 -0.04 2.71 2.92 2f2uB1 ASP 248 HB3 0.08 0.04 -0.00 -0.04 2.70 2.77 2f2uB1 THR 249 H 0.09 0.25 -0.00 -0.55 8.28 8.06 2f2uB1 THR 249 HA 0.01 0.17 1.01 -0.75 4.39 4.83 2f2uB1 THR 249 HB 0.04 0.02 0.06 -0.04 4.32 4.40 2f2uB1 THR 249 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.15 2f2uB1 ALA 250 H -0.01 0.13 0.06 -0.55 8.40 8.04 2f2uB1 ALA 250 HA 0.00 0.01 0.31 -0.75 4.34 3.90 2f2uB1 ALA 250 HB3 -0.03 0.02 0.03 -0.04 1.41 1.40 2f2uB1 VAL 251 H -0.01 0.12 0.17 -0.55 8.24 7.97 2f2uB1 VAL 251 HA 0.00 0.12 0.70 -0.75 4.13 4.20 2f2uB1 VAL 251 HB -0.01 -0.01 0.10 -0.04 2.12 2.16 2f2uB1 VAL 251 HG13 0.01 0.02 -0.29 -0.04 0.97 0.67 2f2uB1 VAL 251 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.85 2f2uB1 GLY 252 H 0.01 0.12 -0.02 -0.55 8.43 7.99 2f2uB1 GLY 252 HA2 -0.01 0.20 0.77 -0.51 4.01 4.46 2f2uB1 GLY 252 HA3 -0.01 -0.05 0.34 -0.51 4.01 3.78 2f2uB1 THR 253 H 0.03 0.08 0.12 -0.55 8.28 7.96 2f2uB1 THR 253 HA 0.04 0.11 0.46 -0.75 4.39 4.25 2f2uB1 THR 253 HB 0.08 -0.03 0.14 -0.04 4.32 4.48 2f2uB1 THR 253 HG23 0.11 -0.07 -0.00 -0.04 1.22 1.22 2f2uB1 PRO 254 HA 0.07 0.17 0.74 -0.51 4.44 4.91 2f2uB1 PRO 254 HB2 0.05 0.07 0.06 -0.04 2.28 2.41 2f2uB1 PRO 254 HB3 0.05 0.08 -0.01 -0.04 2.02 2.10 2f2uB1 PRO 254 HG2 0.07 0.02 -0.06 -0.04 2.03 2.02 2f2uB1 PRO 254 HG3 0.08 0.03 0.04 -0.04 2.03 2.13 2f2uB1 PRO 254 HD2 0.06 0.00 0.21 -0.04 3.68 3.91 2f2uB1 PRO 254 HD3 0.04 0.27 0.26 -0.04 3.65 4.17 2f2uB1 ASP 255 H 0.15 0.06 -0.28 -0.55 8.40 7.78 2f2uB1 ASP 255 HA 0.12 0.14 0.15 -0.75 4.63 4.28 2f2uB1 ASP 255 HB2 0.32 -0.04 0.01 -0.04 2.71 2.96 2f2uB1 ASP 255 HB3 0.08 0.02 -0.05 -0.04 2.70 2.71 2f2uB1 TYR 256 H 0.35 0.05 -0.34 -0.55 8.29 7.80 2f2uB1 TYR 256 HA 0.26 0.19 0.70 -0.75 4.56 4.95 2f2uB1 TYR 256 HB2 0.10 -0.05 -0.06 -0.04 3.06 3.01 2f2uB1 TYR 256 HB3 0.13 0.11 0.11 -0.04 2.98 3.29 2f2uB1 TYR 256 HD2 0.11 -0.01 -0.03 -0.04 7.15 7.19 2f2uB1 TYR 256 HE2 0.17 -0.01 -0.11 -0.04 6.85 6.85 2f2uB1 ILE 257 H 0.15 0.37 -0.35 -0.55 8.25 7.87 2f2uB1 ILE 257 HA 0.01 0.02 0.66 -0.75 4.18 4.12 2f2uB1 ILE 257 HB -0.03 0.09 0.08 -0.04 1.89 1.99 2f2uB1 ILE 257 HG12 0.09 -0.14 -0.10 -0.04 1.49 1.30 2f2uB1 ILE 257 HG13 0.02 0.02 -0.05 -0.04 1.21 1.15 2f2uB1 ILE 257 HG23 -0.16 0.03 -0.11 -0.04 0.93 0.65 2f2uB1 ILE 257 HD13 0.03 0.01 -0.13 -0.04 0.88 0.76 2f2uB1 SER 258 H -0.36 0.06 0.17 -0.55 8.46 7.79 2f2uB1 SER 258 HA -2.20 0.26 0.47 -0.75 4.49 2.27 2f2uB1 SER 258 HB2 -1.06 0.07 0.15 -0.04 3.95 3.07 2f2uB1 SER 258 HB3 -0.67 0.12 0.18 -0.04 3.93 3.52 2f2uB1 PRO 259 HA -0.42 0.12 0.36 -0.51 4.44 4.00 2f2uB1 PRO 259 HB2 -0.35 -0.08 0.08 -0.04 2.28 1.89 2f2uB1 PRO 259 HB3 -0.25 0.11 0.05 -0.04 2.02 1.88 2f2uB1 PRO 259 HG2 -0.85 0.07 0.03 -0.04 2.03 1.24 2f2uB1 PRO 259 HG3 -0.68 0.22 -0.01 -0.04 2.03 1.52 2f2uB1 PRO 259 HD2 -1.44 0.06 0.20 -0.04 3.68 2.46 2f2uB1 PRO 259 HD3 -2.91 0.24 0.20 -0.04 3.65 1.14 2f2uB1 GLU 260 H -0.35 0.12 -0.11 -0.55 8.60 7.71 2f2uB1 GLU 260 HA -0.13 0.14 0.41 -0.75 4.29 3.96 2f2uB1 GLU 260 HB2 -0.03 0.15 0.07 -0.04 2.09 2.24 2f2uB1 GLU 260 HB3 -0.09 -0.03 0.11 -0.04 1.99 1.94 2f2uB1 GLU 260 HG2 -0.19 0.03 -0.13 -0.04 2.34 2.01 2f2uB1 GLU 260 HG3 0.02 -0.01 0.01 -0.04 2.34 2.31 2f2uB1 VAL 261 H -0.39 0.12 -0.37 -0.55 8.24 7.06 2f2uB1 VAL 261 HA -0.56 0.10 0.33 -0.75 4.13 3.24 2f2uB1 VAL 261 HB -0.38 0.10 0.07 -0.04 2.12 1.87 2f2uB1 VAL 261 HG13 -0.29 0.03 -0.13 -0.04 0.97 0.54 2f2uB1 VAL 261 HG23 -1.04 -0.02 -0.01 -0.04 0.95 -0.17 2f2uB1 LEU 262 H -0.26 0.42 -0.18 -0.55 8.37 7.81 2f2uB1 LEU 262 HA -0.04 0.02 0.33 -0.75 4.35 3.91 2f2uB1 LEU 262 HB2 -0.18 0.10 0.08 -0.04 1.64 1.60 2f2uB1 LEU 262 HB3 0.09 -0.03 -0.02 -0.04 1.64 1.64 2f2uB1 LEU 262 HG -0.21 0.12 -0.16 -0.04 1.64 1.36 2f2uB1 LEU 262 HD13 -0.29 0.00 -0.10 -0.04 0.93 0.50 2f2uB1 LEU 262 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.82 2f2uB1 LYS 263 H -0.12 0.49 -0.18 -0.55 8.42 8.06 2f2uB1 LYS 263 HA -0.02 0.03 0.50 -0.75 4.32 4.08 2f2uB1 LYS 263 HB2 -0.08 0.03 0.14 -0.04 1.87 1.92 2f2uB1 LYS 263 HB3 -0.05 0.05 -0.07 -0.04 1.79 1.68 2f2uB1 LYS 263 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.40 2f2uB1 LYS 263 HG3 -0.08 0.03 0.02 -0.04 1.46 1.40 2f2uB1 LYS 263 HD2 -0.06 -0.06 -0.03 -0.04 1.69 1.50 2f2uB1 LYS 263 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.62 2f2uB1 LYS 263 HE2 -0.03 -0.03 -0.00 -0.04 2.99 2.89 2f2uB1 LYS 263 HE3 -0.02 0.01 0.00 -0.04 2.99 2.93 2f2uB1 SER 264 H -0.07 0.54 -0.18 -0.55 8.46 8.20 2f2uB1 SER 264 HA -0.09 0.14 0.22 -0.75 4.49 4.00 2f2uB1 SER 264 HB2 0.11 -0.02 -0.11 -0.04 3.95 3.90 2f2uB1 SER 264 HB3 0.05 -0.01 0.11 -0.04 3.93 4.04 2f2uB1 GLN 265 H -0.03 0.52 -0.31 -0.55 8.47 8.10 2f2uB1 GLN 265 HA 0.00 -0.00 0.39 -0.75 4.36 3.99 2f2uB1 GLN 265 HB2 -0.01 0.22 0.08 -0.04 2.15 2.40 2f2uB1 GLN 265 HB3 -0.02 -0.08 0.02 -0.04 2.02 1.90 2f2uB1 GLN 265 HG2 -0.03 0.26 0.02 -0.04 2.40 2.60 2f2uB1 GLN 265 HG3 -0.02 -0.09 -0.01 -0.04 2.39 2.23 2f2uB1 GLN 265 HE21 0.05 0.02 -0.25 -0.04 6.97 6.76 2f2uB1 GLN 265 HE22 0.07 0.02 -0.10 -0.04 7.69 7.63 2f2uB1 GLY 266 H -0.03 0.40 -0.46 -0.55 8.43 7.79 2f2uB1 GLY 266 HA2 -0.03 0.04 0.55 -0.51 4.01 4.06 2f2uB1 GLY 266 HA3 -0.03 -0.02 0.34 -0.51 4.01 3.80 2f2uB1 GLY 267 H -0.06 0.55 -0.63 -0.55 8.43 7.74 2f2uB1 GLY 267 HA2 -0.08 0.01 0.26 -0.51 4.01 3.69 2f2uB1 GLY 267 HA3 -0.05 0.05 0.50 -0.51 4.01 4.01 2f2uB1 ASP 268 H -0.08 0.24 -0.28 -0.55 8.40 7.74 2f2uB1 ASP 268 HA -0.08 0.10 0.83 -0.75 4.63 4.73 2f2uB1 ASP 268 HB2 -0.04 0.02 -0.06 -0.04 2.71 2.58 2f2uB1 ASP 268 HB3 -0.05 0.06 0.05 -0.04 2.70 2.72 2f2uB1 GLY 269 H -0.18 0.20 0.10 -0.55 8.43 8.01 2f2uB1 GLY 269 HA2 -0.14 -0.02 0.31 -0.51 4.01 3.65 2f2uB1 GLY 269 HA3 -0.08 0.05 0.45 -0.51 4.01 3.92 2f2uB1 TYR 270 H 0.07 0.06 0.12 -0.55 8.29 7.98 2f2uB1 TYR 270 HA 0.10 0.22 0.70 -0.75 4.56 4.82 2f2uB1 TYR 270 HB2 -0.08 -0.03 0.08 -0.04 3.06 3.00 2f2uB1 TYR 270 HB3 -0.32 -0.16 0.22 -0.04 2.98 2.69 2f2uB1 TYR 270 HD2 -0.08 -0.06 -0.10 -0.04 7.15 6.87 2f2uB1 TYR 270 HE2 0.00 -0.01 -0.26 -0.04 6.85 6.54 2f2uB1 TYR 271 H -0.35 0.31 0.27 -0.55 8.29 7.97 2f2uB1 TYR 271 HA 0.04 0.10 0.64 -0.75 4.56 4.59 2f2uB1 TYR 271 HB2 0.01 -0.08 0.06 -0.04 3.06 3.01 2f2uB1 TYR 271 HB3 0.00 0.11 -0.22 -0.04 2.98 2.83 2f2uB1 TYR 271 HD2 0.02 0.09 -0.28 -0.04 7.15 6.94 2f2uB1 TYR 271 HE2 0.05 0.06 -0.06 -0.04 6.85 6.85 2f2uB1 GLY 272 H 0.15 0.05 0.13 -0.55 8.43 8.22 2f2uB1 GLY 272 HA2 -0.03 0.28 1.00 -0.51 4.01 4.75 2f2uB1 GLY 272 HA3 0.03 0.14 0.43 -0.51 4.01 4.09 2f2uB1 ARG 273 H -0.05 0.35 0.20 -0.55 8.46 8.41 2f2uB1 ARG 273 HA -0.16 0.04 0.36 -0.75 4.34 3.83 2f2uB1 ARG 273 HB2 -1.01 -0.01 0.13 -0.04 1.90 0.96 2f2uB1 ARG 273 HB3 -0.53 0.13 0.12 -0.04 1.80 1.48 2f2uB1 ARG 273 HG2 -0.02 -0.03 0.11 -0.04 1.67 1.68 2f2uB1 ARG 273 HG3 0.09 0.00 -0.23 -0.04 1.67 1.49 2f2uB1 ARG 273 HD2 0.18 0.03 -0.02 -0.04 3.22 3.38 2f2uB1 ARG 273 HD3 -0.20 -0.00 -0.00 -0.04 3.22 2.98 2f2uB1 GLU 274 H 0.09 0.10 -0.38 -0.55 8.60 7.87 2f2uB1 GLU 274 HA 0.39 0.12 0.39 -0.75 4.29 4.44 2f2uB1 GLU 274 HB2 0.24 0.10 0.07 -0.04 2.09 2.45 2f2uB1 GLU 274 HB3 0.20 0.08 0.05 -0.04 1.99 2.29 2f2uB1 GLU 274 HG2 0.12 0.01 -0.16 -0.04 2.34 2.27 2f2uB1 GLU 274 HG3 0.12 0.02 -0.01 -0.04 2.34 2.43 2f2uB1 CYS 275 H 0.08 0.43 -0.30 -0.55 8.50 8.16 2f2uB1 CYS 275 HA 0.04 0.05 0.51 -0.75 4.58 4.43 2f2uB1 CYS 275 HB2 -0.13 -0.03 0.09 -0.04 2.97 2.86 2f2uB1 CYS 275 HB3 -0.07 0.01 0.08 -0.04 2.97 2.95 2f2uB1 ASP 276 H -0.11 0.47 -0.13 -0.55 8.40 8.09 2f2uB1 ASP 276 HA -0.04 0.03 0.57 -0.75 4.63 4.44 2f2uB1 ASP 276 HB2 -0.49 0.23 0.17 -0.04 2.71 2.59 2f2uB1 ASP 276 HB3 -0.43 0.02 0.05 -0.04 2.70 2.31 2f2uB1 TRP 277 H -0.07 0.25 -0.15 -0.55 7.97 7.45 2f2uB1 TRP 277 HA -0.23 0.03 0.54 -0.75 4.62 4.21 2f2uB1 TRP 277 HB2 0.19 0.10 0.13 -0.04 3.23 3.61 2f2uB1 TRP 277 HB3 0.16 0.08 0.06 -0.04 3.23 3.49 2f2uB1 TRP 277 HD1 0.15 -0.03 -0.10 -0.04 7.22 7.20 2f2uB1 TRP 277 HE1 0.14 -0.01 -0.10 -0.04 10.20 10.19 2f2uB1 TRP 277 HE3 -0.19 -0.01 -0.02 -0.04 7.59 7.33 2f2uB1 TRP 277 HZ2 0.18 -0.03 -0.06 -0.04 7.44 7.50 2f2uB1 TRP 277 HZ3 -0.03 -0.00 -0.04 -0.04 7.13 7.01 2f2uB1 TRP 277 HH2 -0.06 0.15 0.05 -0.04 7.19 7.29 2f2uB1 TRP 278 H 0.39 0.38 -0.11 -0.55 7.97 8.08 2f2uB1 TRP 278 HA 0.12 0.18 0.46 -0.75 4.62 4.63 2f2uB1 TRP 278 HB2 0.04 0.04 0.18 -0.04 3.23 3.45 2f2uB1 TRP 278 HB3 0.02 0.10 0.20 -0.04 3.23 3.50 2f2uB1 TRP 278 HD1 0.02 0.20 -0.38 -0.04 7.22 7.01 2f2uB1 TRP 278 HE1 -0.03 0.11 -0.42 -0.04 10.20 9.82 2f2uB1 TRP 278 HE3 -0.05 0.17 0.14 -0.04 7.59 7.82 2f2uB1 TRP 278 HZ2 -0.53 0.05 -0.05 -0.04 7.44 6.87 2f2uB1 TRP 278 HZ3 -0.52 0.03 -0.22 -0.04 7.13 6.39 2f2uB1 TRP 278 HH2 -0.52 0.04 -0.02 -0.04 7.19 6.64 2f2uB1 SER 279 H 0.27 0.27 -0.28 -0.55 8.46 8.17 2f2uB1 SER 279 HA 0.30 0.08 0.38 -0.75 4.49 4.49 2f2uB1 SER 279 HB2 0.06 0.11 0.20 -0.04 3.95 4.28 2f2uB1 SER 279 HB3 0.16 0.10 0.08 -0.04 3.93 4.23 2f2uB1 VAL 280 H -0.01 0.35 -0.27 -0.55 8.24 7.76 2f2uB1 VAL 280 HA 0.16 -0.02 0.38 -0.75 4.13 3.89 2f2uB1 VAL 280 HB -0.56 0.19 0.13 -0.04 2.12 1.83 2f2uB1 VAL 280 HG13 0.20 -0.02 -0.06 -0.04 0.97 1.04 2f2uB1 VAL 280 HG23 0.18 0.06 0.01 -0.04 0.95 1.16 2f2uB1 GLY 281 H -0.22 0.49 -0.24 -0.55 8.43 7.92 2f2uB1 GLY 281 HA2 0.17 -0.03 0.40 -0.51 4.01 4.04 2f2uB1 GLY 281 HA3 -0.04 0.13 0.33 -0.51 4.01 3.92 2f2uB1 VAL 282 H -0.18 0.51 -0.09 -0.55 8.24 7.93 2f2uB1 VAL 282 HA -0.23 0.03 0.46 -0.75 4.13 3.65 2f2uB1 VAL 282 HB -0.07 0.13 0.13 -0.04 2.12 2.27 2f2uB1 VAL 282 HG13 -0.64 -0.02 -0.06 -0.04 0.97 0.21 2f2uB1 VAL 282 HG23 -0.28 0.07 -0.00 -0.04 0.95 0.70 2f2uB1 PHE 283 H 0.32 0.53 -0.25 -0.55 8.34 8.38 2f2uB1 PHE 283 HA 0.30 -0.03 0.40 -0.75 4.62 4.54 2f2uB1 PHE 283 HB2 0.21 -0.00 0.02 -0.04 3.15 3.34 2f2uB1 PHE 283 HB3 0.12 0.16 0.18 -0.04 3.06 3.48 2f2uB1 PHE 283 HD2 0.12 0.01 -0.04 -0.04 7.28 7.33 2f2uB1 PHE 283 HE2 0.09 -0.02 -0.19 -0.04 7.38 7.22 2f2uB1 PHE 283 HZ 0.03 0.00 -0.11 -0.04 7.32 7.20 2f2uB1 LEU 284 H 0.17 0.73 -0.03 -0.55 8.37 8.70 2f2uB1 LEU 284 HA -0.19 -0.03 0.37 -0.75 4.35 3.74 2f2uB1 LEU 284 HB2 0.12 0.00 0.08 -0.04 1.64 1.80 2f2uB1 LEU 284 HB3 0.08 0.10 0.12 -0.04 1.64 1.90 2f2uB1 LEU 284 HG -0.12 0.02 -0.16 -0.04 1.64 1.34 2f2uB1 LEU 284 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 2f2uB1 LEU 284 HD23 -0.38 -0.02 -0.06 -0.04 0.89 0.39 2f2uB1 PHE 285 H 0.14 0.54 -0.24 -0.55 8.34 8.23 2f2uB1 PHE 285 HA -0.04 -0.01 0.48 -0.75 4.62 4.30 2f2uB1 PHE 285 HB2 -0.14 0.04 0.14 -0.04 3.15 3.14 2f2uB1 PHE 285 HB3 -0.17 0.09 0.23 -0.04 3.06 3.17 2f2uB1 PHE 285 HD2 -0.24 0.07 -0.13 -0.04 7.28 6.94 2f2uB1 PHE 285 HE2 -0.71 0.01 -0.21 -0.04 7.38 6.43 2f2uB1 PHE 285 HZ -0.33 0.19 0.08 -0.04 7.32 7.22 2f2uB1 GLU 286 H 0.17 0.65 -0.04 -0.55 8.60 8.83 2f2uB1 GLU 286 HA 0.13 0.21 0.24 -0.75 4.29 4.13 2f2uB1 GLU 286 HB2 0.16 -0.03 -0.02 -0.04 2.09 2.16 2f2uB1 GLU 286 HB3 0.17 0.06 0.08 -0.04 1.99 2.26 2f2uB1 GLU 286 HG2 0.08 0.05 -0.38 -0.04 2.34 2.05 2f2uB1 GLU 286 HG3 0.10 -0.08 -0.41 -0.04 2.34 1.91 2f2uB1 MET 287 H -0.12 0.54 -0.23 -0.55 8.47 8.11 2f2uB1 MET 287 HA -0.03 0.05 0.41 -0.75 4.52 4.19 2f2uB1 MET 287 HB2 -0.17 0.06 0.10 -0.04 2.15 2.10 2f2uB1 MET 287 HB3 -0.02 -0.07 -0.06 -0.04 2.03 1.84 2f2uB1 MET 287 HG2 -0.15 -0.01 -0.00 -0.04 2.63 2.42 2f2uB1 MET 287 HG3 -0.78 0.16 -0.01 -0.04 2.56 1.89 2f2uB1 MET 287 HE3 -0.36 -0.02 -0.05 -0.04 2.10 1.63 2f2uB1 LEU 288 H -0.10 0.45 -0.09 -0.55 8.37 8.08 2f2uB1 LEU 288 HA -0.05 0.14 0.61 -0.75 4.35 4.29 2f2uB1 LEU 288 HB2 -0.14 0.10 0.11 -0.04 1.64 1.66 2f2uB1 LEU 288 HB3 -0.08 -0.08 0.03 -0.04 1.64 1.47 2f2uB1 LEU 288 HG -0.02 0.08 0.04 -0.04 1.64 1.70 2f2uB1 LEU 288 HD13 -0.05 -0.03 -0.01 -0.04 0.93 0.79 2f2uB1 LEU 288 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.82 2f2uB1 VAL 289 H -0.22 0.54 -0.10 -0.55 8.24 7.91 2f2uB1 VAL 289 HA -0.18 0.11 0.82 -0.75 4.13 4.12 2f2uB1 VAL 289 HB -0.60 0.15 0.05 -0.04 2.12 1.68 2f2uB1 VAL 289 HG13 -0.19 -0.04 -0.04 -0.04 0.97 0.66 2f2uB1 VAL 289 HG23 -0.91 -0.02 -0.02 -0.04 0.95 -0.04 2f2uB1 GLY 290 H -0.06 0.66 0.08 -0.55 8.43 8.56 2f2uB1 GLY 290 HA2 -0.02 0.06 0.37 -0.51 4.01 3.91 2f2uB1 GLY 290 HA3 -0.04 0.14 0.88 -0.51 4.01 4.48 2f2uB1 ASP 291 H 0.01 0.19 -0.19 -0.55 8.40 7.85 2f2uB1 ASP 291 HA -0.00 0.14 0.82 -0.75 4.63 4.84 2f2uB1 ASP 291 HB2 0.02 0.04 -0.09 -0.04 2.71 2.64 2f2uB1 ASP 291 HB3 -0.07 -0.06 0.07 -0.04 2.70 2.60 2f2uB1 THR 292 H 0.06 0.06 0.12 -0.55 8.28 7.98 2f2uB1 THR 292 HA 0.02 0.20 0.59 -0.75 4.39 4.45 2f2uB1 THR 292 HB -0.15 0.07 0.04 -0.04 4.32 4.23 2f2uB1 THR 292 HG23 0.07 0.01 -0.03 -0.04 1.22 1.23 2f2uB1 PRO 293 HA -0.94 0.15 0.44 -0.51 4.44 3.58 2f2uB1 PRO 293 HB2 -1.85 0.05 0.01 -0.04 2.28 0.46 2f2uB1 PRO 293 HB3 -2.77 0.03 0.11 -0.04 2.02 -0.64 2f2uB1 PRO 293 HG2 -0.99 0.04 0.05 -0.04 2.03 1.09 2f2uB1 PRO 293 HG3 -0.85 0.04 0.07 -0.04 2.03 1.25 2f2uB1 PRO 293 HD2 -0.37 0.04 0.25 -0.04 3.68 3.56 2f2uB1 PRO 293 HD3 -0.39 0.17 0.27 -0.04 3.65 3.66 2f2uB1 PHE 294 H -0.27 0.02 -0.40 -0.55 8.34 7.14 2f2uB1 PHE 294 HA -0.06 0.30 0.81 -0.75 4.62 4.92 2f2uB1 PHE 294 HB2 -0.02 -0.00 -0.00 -0.04 3.15 3.09 2f2uB1 PHE 294 HB3 -0.02 -0.01 0.03 -0.04 3.06 3.02 2f2uB1 PHE 294 HD2 -0.02 0.06 -0.17 -0.04 7.28 7.11 2f2uB1 PHE 294 HE2 -0.13 -0.01 -0.09 -0.04 7.38 7.11 2f2uB1 PHE 294 HZ -0.10 0.03 -0.03 -0.04 7.32 7.17 2f2uB1 TYR 295 H 0.09 0.39 -0.25 -0.55 8.29 7.97 2f2uB1 TYR 295 HA 0.04 -0.05 0.42 -0.75 4.56 4.22 2f2uB1 TYR 295 HB2 0.01 -0.11 0.12 -0.04 3.06 3.04 2f2uB1 TYR 295 HB3 -0.00 0.13 0.04 -0.04 2.98 3.11 2f2uB1 TYR 295 HD2 0.03 0.00 -0.13 -0.04 7.15 7.02 2f2uB1 TYR 295 HE2 0.03 -0.01 -0.09 -0.04 6.85 6.74 2f2uB1 ALA 296 H -0.86 0.25 0.17 -0.55 8.40 7.42 2f2uB1 ALA 296 HA -0.35 0.11 0.50 -0.75 4.34 3.85 2f2uB1 ALA 296 HB3 -0.11 0.06 -0.20 -0.04 1.41 1.11 2f2uB1 ASP 297 H -0.18 0.20 0.10 -0.55 8.40 7.97 2f2uB1 ASP 297 HA -0.17 0.10 0.32 -0.75 4.63 4.13 2f2uB1 ASP 297 HB2 0.00 0.01 0.17 -0.04 2.71 2.85 2f2uB1 ASP 297 HB3 0.04 0.04 0.12 -0.04 2.70 2.85 2f2uB1 SER 298 H -0.12 0.09 -0.67 -0.55 8.46 7.21 2f2uB1 SER 298 HA -0.03 0.26 0.89 -0.75 4.49 4.86 2f2uB1 SER 298 HB2 -0.02 -0.08 0.08 -0.04 3.95 3.89 2f2uB1 SER 298 HB3 -0.02 0.15 -0.10 -0.04 3.93 3.92 2f2uB1 LEU 299 H -0.02 0.22 0.16 -0.55 8.37 8.19 2f2uB1 LEU 299 HA 0.00 0.15 0.52 -0.75 4.35 4.26 2f2uB1 LEU 299 HB2 -0.01 0.05 0.15 -0.04 1.64 1.79 2f2uB1 LEU 299 HB3 -0.02 -0.01 0.15 -0.04 1.64 1.72 2f2uB1 LEU 299 HG 0.02 -0.03 0.10 -0.04 1.64 1.69 2f2uB1 LEU 299 HD13 -0.01 0.05 -0.01 -0.04 0.93 0.92 2f2uB1 LEU 299 HD23 -0.01 0.00 -0.26 -0.04 0.89 0.58 2f2uB1 VAL 300 H -0.01 0.14 -0.01 -0.55 8.24 7.80 2f2uB1 VAL 300 HA 0.03 0.12 0.37 -0.75 4.13 3.89 2f2uB1 VAL 300 HB -0.04 0.03 0.10 -0.04 2.12 2.17 2f2uB1 VAL 300 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.81 2f2uB1 VAL 300 HG23 -0.01 0.03 0.02 -0.04 0.95 0.94 2f2uB1 GLY 301 H -0.00 0.00 -0.76 -0.55 8.43 7.12 2f2uB1 GLY 301 HA2 0.02 0.10 0.31 -0.51 4.01 3.92 2f2uB1 GLY 301 HA3 -0.02 -0.02 0.17 -0.51 4.01 3.63 2f2uB1 THR 302 H 0.00 0.31 -0.14 -0.55 8.28 7.90 2f2uB1 THR 302 HA 0.03 0.29 0.49 -0.75 4.39 4.44 2f2uB1 THR 302 HB 0.03 0.03 0.18 -0.04 4.32 4.52 2f2uB1 THR 302 HG23 0.08 0.05 -0.17 -0.04 1.22 1.13 2f2uB1 TYR 303 H 0.13 0.59 -0.02 -0.55 8.29 8.45 2f2uB1 TYR 303 HA -0.06 0.05 0.35 -0.75 4.56 4.14 2f2uB1 TYR 303 HB2 -0.04 0.01 0.07 -0.04 3.06 3.06 2f2uB1 TYR 303 HB3 -0.04 0.03 0.16 -0.04 2.98 3.09 2f2uB1 TYR 303 HD2 -0.05 0.02 -0.07 -0.04 7.15 7.00 2f2uB1 TYR 303 HE2 -0.06 0.02 -0.07 -0.04 6.85 6.70 2f2uB1 SER 304 H 0.13 0.48 -0.27 -0.55 8.46 8.25 2f2uB1 SER 304 HA -0.14 -0.02 0.29 -0.75 4.49 3.88 2f2uB1 SER 304 HB2 0.10 -0.03 0.09 -0.04 3.95 4.07 2f2uB1 SER 304 HB3 0.04 0.12 0.12 -0.04 3.93 4.16 2f2uB1 LYS 305 H -0.02 0.37 -0.32 -0.55 8.42 7.90 2f2uB1 LYS 305 HA 0.02 0.00 0.33 -0.75 4.32 3.92 2f2uB1 LYS 305 HB2 0.09 0.15 0.16 -0.04 1.87 2.23 2f2uB1 LYS 305 HB3 0.28 -0.02 -0.05 -0.04 1.79 1.96 2f2uB1 LYS 305 HG2 0.07 -0.05 0.01 -0.04 1.46 1.46 2f2uB1 LYS 305 HG3 0.04 0.03 0.05 -0.04 1.46 1.53 2f2uB1 LYS 305 HD2 0.05 0.04 -0.24 -0.04 1.69 1.49 2f2uB1 LYS 305 HD3 0.11 -0.01 -0.08 -0.04 1.68 1.66 2f2uB1 LYS 305 HE2 0.03 -0.11 -0.02 -0.04 2.99 2.84 2f2uB1 LYS 305 HE3 0.02 0.05 -0.00 -0.04 2.99 3.02 2f2uB1 ILE 306 H -0.20 0.60 -0.22 -0.55 8.25 7.87 2f2uB1 ILE 306 HA -0.93 0.03 0.42 -0.75 4.18 2.96 2f2uB1 ILE 306 HB -0.34 0.09 0.13 -0.04 1.89 1.72 2f2uB1 ILE 306 HG12 -0.42 -0.06 -0.03 -0.04 1.49 0.94 2f2uB1 ILE 306 HG13 -0.16 0.12 0.00 -0.04 1.21 1.13 2f2uB1 ILE 306 HG23 -0.46 -0.00 -0.17 -0.04 0.93 0.26 2f2uB1 ILE 306 HD13 -0.04 0.02 -0.10 -0.04 0.88 0.73 2f2uB1 MET 307 H -0.39 0.58 -0.04 -0.55 8.47 8.07 2f2uB1 MET 307 HA -0.21 -0.05 0.38 -0.75 4.52 3.89 2f2uB1 MET 307 HB2 -0.29 0.10 0.06 -0.04 2.15 1.98 2f2uB1 MET 307 HB3 -0.21 -0.07 0.09 -0.04 2.03 1.81 2f2uB1 MET 307 HG2 -1.06 0.22 0.01 -0.04 2.63 1.76 2f2uB1 MET 307 HG3 -0.61 -0.04 -0.03 -0.04 2.56 1.84 2f2uB1 MET 307 HE3 -0.14 -0.01 0.01 -0.04 2.10 1.93 2f2uB1 ASP 308 H -0.13 0.33 -0.87 -0.55 8.40 7.18 2f2uB1 ASP 308 HA -0.14 0.11 0.89 -0.75 4.63 4.73 2f2uB1 ASP 308 HB2 -0.07 0.00 -0.05 -0.04 2.71 2.56 2f2uB1 ASP 308 HB3 -0.04 0.12 0.11 -0.04 2.70 2.85 2f2uB1 HIS 309 H -0.03 0.45 -0.25 -0.55 8.41 8.03 2f2uB1 HIS 309 HA 0.22 0.08 0.36 -0.75 4.63 4.53 2f2uB1 HIS 309 HB2 0.36 0.00 0.04 -0.04 3.26 3.63 2f2uB1 HIS 309 HB3 -0.09 0.13 0.17 -0.04 3.20 3.37 2f2uB1 HIS 309 HD2 0.22 0.15 -0.23 -0.04 6.97 7.07 2f2uB1 HIS 309 HE1 -0.01 -0.09 -0.04 -0.04 7.75 7.56 2f2uB1 LYS 310 H -0.57 0.06 -0.33 -0.55 8.42 7.03 2f2uB1 LYS 310 HA 0.01 0.10 0.44 -0.75 4.32 4.12 2f2uB1 LYS 310 HB2 -0.17 -0.03 0.06 -0.04 1.87 1.68 2f2uB1 LYS 310 HB3 -0.05 0.02 -0.01 -0.04 1.79 1.71 2f2uB1 LYS 310 HG2 -0.02 0.04 0.06 -0.04 1.46 1.50 2f2uB1 LYS 310 HG3 -0.37 -0.04 0.04 -0.04 1.46 1.05 2f2uB1 LYS 310 HD2 -0.09 0.01 0.02 -0.04 1.69 1.59 2f2uB1 LYS 310 HD3 -0.03 0.02 0.02 -0.04 1.68 1.64 2f2uB1 LYS 310 HE2 0.04 0.00 0.03 -0.04 2.99 3.02 2f2uB1 LYS 310 HE3 0.01 -0.04 0.03 -0.04 2.99 2.94 2f2uB1 ASN 311 H -0.04 0.29 -0.11 -0.55 8.53 8.13 2f2uB1 ASN 311 HA 0.02 0.19 0.87 -0.75 4.76 5.08 2f2uB1 ASN 311 HB2 -0.00 0.04 0.07 -0.04 2.88 2.95 2f2uB1 ASN 311 HB3 0.01 -0.02 0.05 -0.04 2.79 2.78 2f2uB1 ASN 311 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.91 2f2uB1 ASN 311 HD22 -0.03 0.04 0.03 -0.04 7.74 7.73 2f2uB1 SER 312 H 0.06 0.44 0.10 -0.55 8.46 8.52 2f2uB1 SER 312 HA 0.05 0.07 0.56 -0.75 4.49 4.41 2f2uB1 SER 312 HB2 0.15 -0.04 0.06 -0.04 3.95 4.08 2f2uB1 SER 312 HB3 0.08 -0.09 0.05 -0.04 3.93 3.93 2f2uB1 LEU 313 H 0.13 0.42 -0.14 -0.55 8.37 8.24 2f2uB1 LEU 313 HA -0.28 0.03 0.47 -0.75 4.35 3.81 2f2uB1 LEU 313 HB2 0.12 -0.03 0.11 -0.04 1.64 1.80 2f2uB1 LEU 313 HB3 0.06 0.09 0.13 -0.04 1.64 1.87 2f2uB1 LEU 313 HG -0.21 -0.04 -0.34 -0.04 1.64 1.01 2f2uB1 LEU 313 HD13 -0.66 -0.03 -0.02 -0.04 0.93 0.18 2f2uB1 LEU 313 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 2f2uB1 CYS 314 H -0.32 0.23 0.23 -0.55 8.50 8.09 2f2uB1 CYS 314 HA -0.01 0.06 0.79 -0.75 4.58 4.67 2f2uB1 CYS 314 HB2 0.00 0.13 -0.29 -0.04 2.97 2.78 2f2uB1 CYS 314 HB3 -0.04 0.08 -0.05 -0.04 2.97 2.92 2f2uB1 PHE 315 H 0.26 0.15 0.11 -0.55 8.34 8.32 2f2uB1 PHE 315 HA 0.09 0.22 0.92 -0.75 4.62 5.09 2f2uB1 PHE 315 HB2 0.01 -0.05 0.12 -0.04 3.15 3.19 2f2uB1 PHE 315 HB3 -0.04 0.12 -0.01 -0.04 3.06 3.09 2f2uB1 PHE 315 HD2 -0.06 0.02 -0.01 -0.04 7.28 7.19 2f2uB1 PHE 315 HE2 0.02 0.01 -0.07 -0.04 7.38 7.30 2f2uB1 PHE 315 HZ 0.07 -0.01 -0.05 -0.04 7.32 7.29 2f2uB1 PRO 316 HA 0.04 0.01 0.42 -0.51 4.44 4.40 2f2uB1 PRO 316 HB2 -0.00 -0.14 0.08 -0.04 2.28 2.17 2f2uB1 PRO 316 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 2f2uB1 PRO 316 HG2 -0.02 0.09 0.10 -0.04 2.03 2.15 2f2uB1 PRO 316 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 2f2uB1 PRO 316 HD2 -0.02 0.08 0.23 -0.04 3.68 3.92 2f2uB1 PRO 316 HD3 0.05 0.35 0.34 -0.04 3.65 4.34 2f2uB1 GLU 317 H 0.02 0.09 0.20 -0.55 8.60 8.36 2f2uB1 GLU 317 HA 0.02 0.14 0.39 -0.75 4.29 4.08 2f2uB1 GLU 317 HB2 0.00 -0.04 0.08 -0.04 2.09 2.09 2f2uB1 GLU 317 HB3 0.00 0.02 0.08 -0.04 1.99 2.05 2f2uB1 GLU 317 HG2 0.01 -0.00 0.06 -0.04 2.34 2.37 2f2uB1 GLU 317 HG3 0.02 0.08 0.10 -0.04 2.34 2.50 2f2uB1 ASP 318 H -0.00 -0.02 -0.11 -0.55 8.40 7.73 2f2uB1 ASP 318 HA -0.02 0.06 0.32 -0.75 4.63 4.23 2f2uB1 ASP 318 HB2 -0.02 0.01 -0.00 -0.04 2.71 2.66 2f2uB1 ASP 318 HB3 -0.02 0.02 0.01 -0.04 2.70 2.67 2f2uB1 ALA 319 H -0.02 0.02 -0.35 -0.55 8.40 7.50 2f2uB1 ALA 319 HA -0.05 0.03 0.46 -0.75 4.34 4.02 2f2uB1 ALA 319 HB3 -0.06 0.04 0.07 -0.04 1.41 1.43 2f2uB1 GLU 320 H -0.05 0.13 0.19 -0.55 8.60 8.33 2f2uB1 GLU 320 HA -0.05 0.19 0.68 -0.75 4.29 4.35 2f2uB1 GLU 320 HB2 -0.04 0.12 0.10 -0.04 2.09 2.24 2f2uB1 GLU 320 HB3 -0.04 -0.06 0.26 -0.04 1.99 2.10 2f2uB1 GLU 320 HG2 -0.04 -0.10 -0.07 -0.04 2.34 2.08 2f2uB1 GLU 320 HG3 -0.04 0.05 -0.03 -0.04 2.34 2.27 2f2uB1 ILE 321 H -0.08 0.41 0.08 -0.55 8.25 8.11 2f2uB1 ILE 321 HA -0.06 0.05 0.64 -0.75 4.18 4.05 2f2uB1 ILE 321 HB -0.22 0.02 0.04 -0.04 1.89 1.69 2f2uB1 ILE 321 HG12 -0.07 0.16 -0.25 -0.04 1.49 1.29 2f2uB1 ILE 321 HG13 -0.01 0.01 -0.09 -0.04 1.21 1.08 2f2uB1 ILE 321 HG23 -0.15 0.02 -0.15 -0.04 0.93 0.61 2f2uB1 ILE 321 HD13 -0.10 0.01 -0.24 -0.04 0.88 0.51 2f2uB1 SER 322 H -0.02 0.10 0.18 -0.55 8.46 8.17 2f2uB1 SER 322 HA -0.06 0.17 0.45 -0.75 4.49 4.29 2f2uB1 SER 322 HB2 -0.01 0.03 0.18 -0.04 3.95 4.10 2f2uB1 SER 322 HB3 0.03 0.11 0.18 -0.04 3.93 4.21 2f2uB1 LYS 323 H -0.12 0.18 0.19 -0.55 8.42 8.11 2f2uB1 LYS 323 HA -0.13 0.17 0.41 -0.75 4.32 4.02 2f2uB1 LYS 323 HB2 -0.14 0.08 0.15 -0.04 1.87 1.91 2f2uB1 LYS 323 HB3 -0.29 -0.05 0.16 -0.04 1.79 1.57 2f2uB1 LYS 323 HG2 -0.11 -0.03 -0.19 -0.04 1.46 1.09 2f2uB1 LYS 323 HG3 -0.10 0.05 0.03 -0.04 1.46 1.40 2f2uB1 LYS 323 HD2 -0.14 0.03 0.01 -0.04 1.69 1.55 2f2uB1 LYS 323 HD3 -0.33 -0.03 -0.02 -0.04 1.68 1.25 2f2uB1 LYS 323 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 2f2uB1 LYS 323 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.91 2f2uB1 HIS 324 H -0.11 0.10 -0.07 -0.55 8.41 7.79 2f2uB1 HIS 324 HA 0.10 0.11 0.46 -0.75 4.63 4.55 2f2uB1 HIS 324 HB2 0.18 0.00 0.04 -0.04 3.26 3.44 2f2uB1 HIS 324 HB3 0.28 -0.03 -0.10 -0.04 3.20 3.31 2f2uB1 HIS 324 HD2 0.02 0.09 -0.04 -0.04 6.97 6.99 2f2uB1 HIS 324 HE1 -0.04 0.04 -0.01 -0.04 7.75 7.70 2f2uB1 ALA 325 H 0.11 0.04 -0.32 -0.55 8.40 7.69 2f2uB1 ALA 325 HA -0.63 0.06 0.39 -0.75 4.34 3.40 2f2uB1 ALA 325 HB3 -0.06 0.06 0.04 -0.04 1.41 1.41 2f2uB1 LYS 326 H -0.15 0.51 -0.23 -0.55 8.42 8.01 2f2uB1 LYS 326 HA -0.25 0.06 0.42 -0.75 4.32 3.80 2f2uB1 LYS 326 HB2 -0.24 0.08 0.12 -0.04 1.87 1.79 2f2uB1 LYS 326 HB3 -0.30 -0.01 -0.09 -0.04 1.79 1.35 2f2uB1 LYS 326 HG2 -1.46 -0.02 -0.01 -0.04 1.46 -0.07 2f2uB1 LYS 326 HG3 -0.50 0.08 -0.06 -0.04 1.46 0.93 2f2uB1 LYS 326 HD2 -0.34 -0.02 -0.02 -0.04 1.69 1.26 2f2uB1 LYS 326 HD3 -0.66 -0.02 -0.03 -0.04 1.68 0.93 2f2uB1 LYS 326 HE2 -0.26 -0.02 -0.01 -0.04 2.99 2.66 2f2uB1 LYS 326 HE3 -0.88 -0.01 -0.01 -0.04 2.99 2.04 2f2uB1 ASN 327 H -0.03 0.48 -0.15 -0.55 8.53 8.28 2f2uB1 ASN 327 HA 0.01 0.04 0.32 -0.75 4.76 4.38 2f2uB1 ASN 327 HB2 0.07 0.08 0.15 -0.04 2.88 3.13 2f2uB1 ASN 327 HB3 0.22 0.03 0.19 -0.04 2.79 3.19 2f2uB1 ASN 327 HD21 0.03 -0.00 -0.00 -0.04 7.03 7.02 2f2uB1 ASN 327 HD22 0.03 0.01 0.02 -0.04 7.74 7.76 2f2uB1 LEU 328 H -0.15 0.52 -0.19 -0.55 8.37 8.01 2f2uB1 LEU 328 HA -0.46 0.02 0.39 -0.75 4.35 3.54 2f2uB1 LEU 328 HB2 -1.02 -0.04 0.10 -0.04 1.64 0.64 2f2uB1 LEU 328 HB3 -0.53 0.08 0.13 -0.04 1.64 1.27 2f2uB1 LEU 328 HG -0.23 0.01 -0.25 -0.04 1.64 1.14 2f2uB1 LEU 328 HD13 -0.78 -0.01 0.01 -0.04 0.93 0.10 2f2uB1 LEU 328 HD23 -0.46 -0.02 -0.07 -0.04 0.89 0.30 2f2uB1 ILE 329 H -0.13 0.52 -0.08 -0.55 8.25 8.00 2f2uB1 ILE 329 HA 0.11 -0.04 0.43 -0.75 4.18 3.93 2f2uB1 ILE 329 HB 0.20 0.10 0.18 -0.04 1.89 2.32 2f2uB1 ILE 329 HG12 0.07 -0.06 0.02 -0.04 1.49 1.47 2f2uB1 ILE 329 HG13 -0.10 0.14 0.11 -0.04 1.21 1.33 2f2uB1 ILE 329 HG23 0.24 0.01 -0.11 -0.04 0.93 1.02 2f2uB1 ILE 329 HD13 0.14 -0.02 -0.14 -0.04 0.88 0.82 2f2uB1 CYS 330 H 0.07 0.74 -0.16 -0.55 8.50 8.60 2f2uB1 CYS 330 HA 0.10 0.06 0.50 -0.75 4.58 4.48 2f2uB1 CYS 330 HB2 0.06 0.07 0.07 -0.04 2.97 3.12 2f2uB1 CYS 330 HB3 0.09 -0.05 -0.03 -0.04 2.97 2.94 2f2uB1 ALA 331 H -0.05 0.49 -0.16 -0.55 8.40 8.13 2f2uB1 ALA 331 HA 0.01 0.03 0.47 -0.75 4.34 4.10 2f2uB1 ALA 331 HB3 -0.15 -0.03 0.14 -0.04 1.41 1.33 2f2uB1 PHE 332 H 0.02 0.47 -0.23 -0.55 8.34 8.05 2f2uB1 PHE 332 HA 0.09 0.02 0.68 -0.75 4.62 4.66 2f2uB1 PHE 332 HB2 -0.04 0.09 0.19 -0.04 3.15 3.35 2f2uB1 PHE 332 HB3 0.03 -0.02 0.03 -0.04 3.06 3.06 2f2uB1 PHE 332 HD2 0.09 0.02 -0.08 -0.04 7.28 7.27 2f2uB1 PHE 332 HE2 -0.09 -0.03 -0.11 -0.04 7.38 7.12 2f2uB1 PHE 332 HZ -0.04 -0.05 -0.07 -0.04 7.32 7.12 2f2uB1 LEU 333 H 0.04 0.53 -0.01 -0.55 8.37 8.38 2f2uB1 LEU 333 HA -0.48 0.06 0.71 -0.75 4.35 3.89 2f2uB1 LEU 333 HB2 -0.10 0.05 0.19 -0.04 1.64 1.74 2f2uB1 LEU 333 HB3 -0.36 -0.05 0.13 -0.04 1.64 1.32 2f2uB1 LEU 333 HG -0.24 0.06 0.06 -0.04 1.64 1.47 2f2uB1 LEU 333 HD13 -0.35 -0.02 -0.12 -0.04 0.93 0.40 2f2uB1 LEU 333 HD23 -1.43 -0.02 -0.07 -0.04 0.89 -0.67 2f2uB1 THR 334 H 0.28 0.45 -0.20 -0.55 8.28 8.25 2f2uB1 THR 334 HA 0.29 0.13 0.70 -0.75 4.39 4.76 2f2uB1 THR 334 HB 0.17 -0.20 0.08 -0.04 4.32 4.32 2f2uB1 THR 334 HG23 0.13 0.06 -0.23 -0.04 1.22 1.14 2f2uB1 ASP 335 H 0.22 0.12 0.10 -0.55 8.40 8.29 2f2uB1 ASP 335 HA 0.10 0.05 0.50 -0.75 4.63 4.52 2f2uB1 ASP 335 HB2 0.11 -0.01 0.07 -0.04 2.71 2.85 2f2uB1 ASP 335 HB3 0.08 -0.07 0.12 -0.04 2.70 2.78 2f2uB1 ARG 336 H 0.05 0.11 0.20 -0.55 8.46 8.27 2f2uB1 ARG 336 HA 0.14 0.16 0.39 -0.75 4.34 4.28 2f2uB1 ARG 336 HB2 0.10 0.01 0.09 -0.04 1.90 2.05 2f2uB1 ARG 336 HB3 0.06 -0.02 0.16 -0.04 1.80 1.95 2f2uB1 ARG 336 HG2 0.03 0.00 0.13 -0.04 1.67 1.79 2f2uB1 ARG 336 HG3 0.06 -0.10 0.12 -0.04 1.67 1.70 2f2uB1 ARG 336 HD2 0.06 0.06 -0.02 -0.04 3.22 3.27 2f2uB1 ARG 336 HD3 0.08 -0.04 -0.00 -0.04 3.22 3.21 2f2uB1 GLU 337 H 0.07 0.03 -0.19 -0.55 8.60 7.96 2f2uB1 GLU 337 HA 0.06 0.06 0.24 -0.75 4.29 3.90 2f2uB1 GLU 337 HB2 0.06 -0.01 -0.01 -0.04 2.09 2.09 2f2uB1 GLU 337 HB3 0.05 0.05 0.03 -0.04 1.99 2.08 2f2uB1 GLU 337 HG2 0.04 0.05 0.03 -0.04 2.34 2.41 2f2uB1 GLU 337 HG3 0.05 0.01 0.04 -0.04 2.34 2.40 2f2uB1 VAL 338 H 0.09 0.21 -0.44 -0.55 8.24 7.55 2f2uB1 VAL 338 HA 0.06 0.21 0.93 -0.75 4.13 4.57 2f2uB1 VAL 338 HB 0.06 0.00 0.13 -0.04 2.12 2.26 2f2uB1 VAL 338 HG13 0.05 -0.03 -0.15 -0.04 0.97 0.80 2f2uB1 VAL 338 HG23 0.09 -0.01 -0.12 -0.04 0.95 0.88 2f2uB1 ARG 339 H 0.12 0.36 -0.11 -0.55 8.46 8.28 2f2uB1 ARG 339 HA 0.13 0.22 0.46 -0.75 4.34 4.40 2f2uB1 ARG 339 HB2 0.21 0.07 -0.06 -0.04 1.90 2.07 2f2uB1 ARG 339 HB3 0.22 -0.14 0.07 -0.04 1.80 1.92 2f2uB1 ARG 339 HG2 0.38 0.10 0.01 -0.04 1.67 2.12 2f2uB1 ARG 339 HG3 0.31 0.16 0.17 -0.04 1.67 2.27 2f2uB1 ARG 339 HD2 0.38 -0.17 0.05 -0.04 3.22 3.44 2f2uB1 ARG 339 HD3 0.49 -0.02 0.05 -0.04 3.22 3.70 2f2uB1 LEU 340 H 0.05 0.62 0.23 -0.55 8.37 8.72 2f2uB1 LEU 340 HA -0.03 -0.04 0.45 -0.75 4.35 3.98 2f2uB1 LEU 340 HB2 -0.16 0.07 0.08 -0.04 1.64 1.58 2f2uB1 LEU 340 HB3 -0.42 0.01 -0.05 -0.04 1.64 1.14 2f2uB1 LEU 340 HG -0.24 -0.07 -0.23 -0.04 1.64 1.06 2f2uB1 LEU 340 HD13 -0.06 0.01 -0.08 -0.04 0.93 0.76 2f2uB1 LEU 340 HD23 -0.35 0.02 -0.01 -0.04 0.89 0.51 2f2uB1 GLY 341 H -0.05 0.08 0.12 -0.55 8.43 8.04 2f2uB1 GLY 341 HA2 -0.21 0.13 0.25 -0.51 4.01 3.67 2f2uB1 GLY 341 HA3 -0.23 0.19 0.73 -0.51 4.01 4.19 2f2uB1 ARG 342 H 0.08 0.53 -0.06 -0.55 8.46 8.45 2f2uB1 ARG 342 HA 0.13 -0.00 0.41 -0.75 4.34 4.12 2f2uB1 ARG 342 HB2 0.07 0.21 0.09 -0.04 1.90 2.23 2f2uB1 ARG 342 HB3 0.06 -0.02 -0.06 -0.04 1.80 1.75 2f2uB1 ARG 342 HG2 0.13 -0.01 0.04 -0.04 1.67 1.79 2f2uB1 ARG 342 HG3 0.09 0.14 -0.03 -0.04 1.67 1.83 2f2uB1 ARG 342 HD2 0.07 0.01 0.05 -0.04 3.22 3.31 2f2uB1 ARG 342 HD3 0.11 -0.09 0.09 -0.04 3.22 3.29 2f2uB1 ASN 343 H 0.02 -0.00 -0.36 -0.55 8.53 7.64 2f2uB1 ASN 343 HA 0.03 0.23 0.82 -0.75 4.76 5.09 2f2uB1 ASN 343 HB2 -0.00 -0.06 0.04 -0.04 2.88 2.82 2f2uB1 ASN 343 HB3 0.01 -0.00 0.17 -0.04 2.79 2.93 2f2uB1 ASN 343 HD21 0.02 0.06 -0.05 -0.04 7.03 7.01 2f2uB1 ASN 343 HD22 0.00 -0.03 -0.03 -0.04 7.74 7.64 2f2uB1 GLY 344 H 0.07 0.50 -0.34 -0.55 8.43 8.11 2f2uB1 GLY 344 HA2 0.09 0.08 0.34 -0.51 4.01 4.01 2f2uB1 GLY 344 HA3 0.03 0.14 0.72 -0.51 4.01 4.38 2f2uB1 VAL 345 H 0.03 0.21 0.16 -0.55 8.24 8.09 2f2uB1 VAL 345 HA -0.24 0.14 0.35 -0.75 4.13 3.62 2f2uB1 VAL 345 HB -0.20 0.02 -0.15 -0.04 2.12 1.75 2f2uB1 VAL 345 HG13 -0.00 0.02 0.03 -0.04 0.97 0.98 2f2uB1 VAL 345 HG23 0.04 0.02 0.09 -0.04 0.95 1.06 2f2uB1 GLU 346 H -0.08 0.14 -0.14 -0.55 8.60 7.98 2f2uB1 GLU 346 HA -0.21 0.08 0.37 -0.75 4.29 3.79 2f2uB1 GLU 346 HB2 -0.07 0.01 0.11 -0.04 2.09 2.10 2f2uB1 GLU 346 HB3 -0.06 0.07 0.04 -0.04 1.99 2.00 2f2uB1 GLU 346 HG2 -0.04 0.04 -0.00 -0.04 2.34 2.30 2f2uB1 GLU 346 HG3 -0.07 0.02 -0.07 -0.04 2.34 2.18 2f2uB1 GLU 347 H -0.09 0.23 -0.37 -0.55 8.60 7.82 2f2uB1 GLU 347 HA -0.05 0.11 0.30 -0.75 4.29 3.89 2f2uB1 GLU 347 HB2 -0.04 0.04 0.03 -0.04 2.09 2.08 2f2uB1 GLU 347 HB3 -0.04 0.04 -0.01 -0.04 1.99 1.94 2f2uB1 GLU 347 HG2 -0.07 0.24 -0.15 -0.04 2.34 2.32 2f2uB1 GLU 347 HG3 -0.09 0.01 -0.26 -0.04 2.34 1.95 2f2uB1 ILE 348 H -0.19 0.33 -0.55 -0.55 8.25 7.29 2f2uB1 ILE 348 HA -0.07 0.08 0.54 -0.75 4.18 3.98 2f2uB1 ILE 348 HB -0.37 0.15 0.14 -0.04 1.89 1.76 2f2uB1 ILE 348 HG12 -0.29 -0.00 -0.20 -0.04 1.49 0.95 2f2uB1 ILE 348 HG13 -0.35 -0.03 -0.05 -0.04 1.21 0.74 2f2uB1 ILE 348 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.74 2f2uB1 ILE 348 HD13 -1.30 -0.00 -0.07 -0.04 0.88 -0.53 2f2uB1 LYS 349 H -0.35 0.50 0.06 -0.55 8.42 8.07 2f2uB1 LYS 349 HA -0.57 0.05 0.43 -0.75 4.32 3.48 2f2uB1 LYS 349 HB2 -0.59 0.07 0.13 -0.04 1.87 1.44 2f2uB1 LYS 349 HB3 -1.42 -0.04 0.03 -0.04 1.79 0.33 2f2uB1 LYS 349 HG2 -3.19 0.00 0.02 -0.04 1.46 -1.76 2f2uB1 LYS 349 HG3 -1.00 0.02 -0.00 -0.04 1.46 0.44 2f2uB1 LYS 349 HD2 -0.51 -0.06 -0.10 -0.04 1.69 0.97 2f2uB1 LYS 349 HD3 -0.86 -0.02 -0.02 -0.04 1.68 0.74 2f2uB1 LYS 349 HE2 -0.62 0.03 -0.04 -0.04 2.99 2.32 2f2uB1 LYS 349 HE3 -0.42 -0.03 -0.08 -0.04 2.99 2.41 2f2uB1 GLN 350 H -0.05 0.26 -0.45 -0.55 8.47 7.69 2f2uB1 GLN 350 HA 0.12 0.10 0.46 -0.75 4.36 4.28 2f2uB1 GLN 350 HB2 -0.02 0.03 0.02 -0.04 2.15 2.14 2f2uB1 GLN 350 HB3 0.01 -0.04 0.07 -0.04 2.02 2.01 2f2uB1 GLN 350 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.34 2f2uB1 GLN 350 HG3 -0.03 -0.02 -0.09 -0.04 2.39 2.21 2f2uB1 GLN 350 HE21 -0.03 -0.04 -0.07 -0.04 6.97 6.79 2f2uB1 GLN 350 HE22 -0.04 -0.01 -0.05 -0.04 7.69 7.55 2f2uB1 HIS 351 H 0.34 0.36 -0.68 -0.55 8.41 7.88 2f2uB1 HIS 351 HA 0.02 0.11 0.49 -0.75 4.63 4.50 2f2uB1 HIS 351 HB2 0.04 0.11 0.14 -0.04 3.26 3.52 2f2uB1 HIS 351 HB3 0.19 -0.00 0.10 -0.04 3.20 3.44 2f2uB1 HIS 351 HD2 -0.11 0.05 0.01 -0.04 6.97 6.88 2f2uB1 HIS 351 HE1 0.02 0.05 0.09 -0.04 7.75 7.86 2f2uB1 PRO 352 HA -0.17 0.10 0.42 -0.51 4.44 4.29 2f2uB1 PRO 352 HB2 -1.13 -0.06 0.01 -0.04 2.28 1.06 2f2uB1 PRO 352 HB3 -0.71 0.03 0.09 -0.04 2.02 1.39 2f2uB1 PRO 352 HG2 -0.35 0.02 0.09 -0.04 2.03 1.75 2f2uB1 PRO 352 HG3 -0.25 0.09 0.11 -0.04 2.03 1.94 2f2uB1 PRO 352 HD2 -1.40 0.05 0.22 -0.04 3.68 2.52 2f2uB1 PRO 352 HD3 -0.36 0.27 0.27 -0.04 3.65 3.79 2f2uB1 PHE 353 H 0.63 0.11 -0.30 -0.55 8.34 8.24 2f2uB1 PHE 353 HA -0.03 -0.02 0.40 -0.75 4.62 4.22 2f2uB1 PHE 353 HB2 -0.08 -0.00 -0.15 -0.04 3.15 2.88 2f2uB1 PHE 353 HB3 -0.50 0.04 -0.06 -0.04 3.06 2.51 2f2uB1 PHE 353 HD2 -0.58 -0.06 -0.15 -0.04 7.28 6.45 2f2uB1 PHE 353 HE2 0.03 -0.02 -0.07 -0.04 7.38 7.28 2f2uB1 PHE 353 HZ 0.06 -0.01 -0.13 -0.04 7.32 7.19 2f2uB1 PHE 354 H 0.12 0.38 -0.34 -0.55 8.34 7.94 2f2uB1 PHE 354 HA -0.08 0.07 0.44 -0.75 4.62 4.29 2f2uB1 PHE 354 HB2 0.44 0.27 0.05 -0.04 3.15 3.87 2f2uB1 PHE 354 HB3 0.36 -0.08 0.09 -0.04 3.06 3.39 2f2uB1 PHE 354 HD2 0.40 0.11 0.00 -0.04 7.28 7.75 2f2uB1 PHE 354 HE2 0.36 0.01 -0.09 -0.04 7.38 7.62 2f2uB1 PHE 354 HZ 0.45 -0.03 -0.16 -0.04 7.32 7.54 2f2uB1 LYS 355 H -0.03 0.29 -0.42 -0.55 8.42 7.70 2f2uB1 LYS 355 HA -0.11 0.02 0.59 -0.75 4.32 4.06 2f2uB1 LYS 355 HB2 -0.09 0.17 0.17 -0.04 1.87 2.09 2f2uB1 LYS 355 HB3 -0.08 -0.06 -0.01 -0.04 1.79 1.60 2f2uB1 LYS 355 HG2 0.00 0.03 -0.02 -0.04 1.46 1.43 2f2uB1 LYS 355 HG3 -0.04 -0.05 0.02 -0.04 1.46 1.35 2f2uB1 LYS 355 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.61 2f2uB1 LYS 355 HD3 -0.04 0.05 0.08 -0.04 1.68 1.73 2f2uB1 LYS 355 HE2 0.07 0.04 -0.05 -0.04 2.99 3.01 2f2uB1 LYS 355 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2f2uB1 ASN 356 H -0.33 0.34 0.32 -0.55 8.53 8.31 2f2uB1 ASN 356 HA -0.24 0.07 0.52 -0.75 4.76 4.36 2f2uB1 ASN 356 HB2 -0.39 -0.12 0.15 -0.04 2.88 2.48 2f2uB1 ASN 356 HB3 -0.47 0.20 -0.29 -0.04 2.79 2.19 2f2uB1 ASN 356 HD21 -2.65 0.08 0.01 -0.04 7.03 4.43 2f2uB1 ASN 356 HD22 -1.10 0.41 -0.02 -0.04 7.74 6.99 2f2uB1 ASP 357 H -0.21 0.15 0.14 -0.55 8.40 7.93 2f2uB1 ASP 357 HA -0.17 0.29 1.00 -0.75 4.63 5.00 2f2uB1 ASP 357 HB2 -0.08 0.03 0.17 -0.04 2.71 2.79 2f2uB1 ASP 357 HB3 -0.09 0.02 -0.03 -0.04 2.70 2.56 2f2uB1 GLN 358 H -0.36 0.01 -0.03 -0.55 8.47 7.55 2f2uB1 GLN 358 HA -0.03 0.17 0.73 -0.75 4.36 4.47 2f2uB1 GLN 358 HB2 -0.04 0.02 0.04 -0.04 2.15 2.13 2f2uB1 GLN 358 HB3 0.08 0.07 0.05 -0.04 2.02 2.18 2f2uB1 GLN 358 HG2 -0.03 0.07 -0.03 -0.04 2.40 2.37 2f2uB1 GLN 358 HG3 -0.13 -0.29 0.01 -0.04 2.39 1.94 2f2uB1 GLN 358 HE21 -0.01 0.04 0.05 -0.04 6.97 7.01 2f2uB1 GLN 358 HE22 -0.23 -0.12 0.08 -0.04 7.69 7.38 2f2uB1 TRP 359 H -0.80 0.11 0.01 -0.55 7.97 6.75 2f2uB1 TRP 359 HA -0.02 0.18 0.58 -0.75 4.62 4.61 2f2uB1 TRP 359 HB2 -0.04 -0.05 0.02 -0.04 3.23 3.13 2f2uB1 TRP 359 HB3 0.03 0.13 -0.14 -0.04 3.23 3.21 2f2uB1 TRP 359 HD1 0.06 0.05 -0.18 -0.04 7.22 7.10 2f2uB1 TRP 359 HE1 0.07 0.03 -0.08 -0.04 10.20 10.19 2f2uB1 TRP 359 HE3 -0.38 -0.02 -0.69 -0.04 7.59 6.46 2f2uB1 TRP 359 HZ2 -0.07 -0.01 -0.28 -0.04 7.44 7.04 2f2uB1 TRP 359 HZ3 -1.56 -0.06 -0.19 -0.04 7.13 5.28 2f2uB1 TRP 359 HH2 -0.41 0.00 -0.03 -0.04 7.19 6.71 2f2uB1 ASN 360 H 0.29 0.09 0.09 -0.55 8.53 8.44 2f2uB1 ASN 360 HA 0.02 0.33 0.79 -0.75 4.76 5.15 2f2uB1 ASN 360 HB2 0.12 0.02 0.17 -0.04 2.88 3.15 2f2uB1 ASN 360 HB3 0.05 0.13 -0.09 -0.04 2.79 2.85 2f2uB1 ASN 360 HD21 0.09 0.05 -0.04 -0.04 7.03 7.08 2f2uB1 ASN 360 HD22 0.07 0.11 -0.07 -0.04 7.74 7.81 2f2uB1 TRP 361 H 0.31 0.24 0.14 -0.55 7.97 8.10 2f2uB1 TRP 361 HA 0.15 0.14 0.42 -0.75 4.62 4.58 2f2uB1 TRP 361 HB2 0.08 -0.01 0.07 -0.04 3.23 3.34 2f2uB1 TRP 361 HB3 0.05 0.03 0.09 -0.04 3.23 3.36 2f2uB1 TRP 361 HD1 0.09 -0.02 0.04 -0.04 7.22 7.29 2f2uB1 TRP 361 HE1 0.12 0.26 0.06 -0.04 10.20 10.60 2f2uB1 TRP 361 HE3 -0.11 -0.02 0.04 -0.04 7.59 7.46 2f2uB1 TRP 361 HZ2 -1.06 0.08 0.05 -0.04 7.44 6.47 2f2uB1 TRP 361 HZ3 -0.34 0.19 0.10 -0.04 7.13 7.04 2f2uB1 TRP 361 HH2 -1.05 -0.01 -0.01 -0.04 7.19 6.07 2f2uB1 ASP 362 H 0.23 -0.03 -0.36 -0.55 8.40 7.69 2f2uB1 ASP 362 HA 0.19 0.26 0.86 -0.75 4.63 5.19 2f2uB1 ASP 362 HB2 0.13 -0.05 0.02 -0.04 2.71 2.77 2f2uB1 ASP 362 HB3 0.10 0.06 -0.00 -0.04 2.70 2.83 2f2uB1 ASN 363 H 0.15 0.04 -0.11 -0.55 8.53 8.06 2f2uB1 ASN 363 HA 0.06 0.33 0.99 -0.75 4.76 5.38 2f2uB1 ASN 363 HB2 0.06 0.08 0.07 -0.04 2.88 3.05 2f2uB1 ASN 363 HB3 0.08 -0.01 -0.13 -0.04 2.79 2.69 2f2uB1 ASN 363 HD21 0.09 0.06 -0.05 -0.04 7.03 7.09 2f2uB1 ASN 363 HD22 0.07 0.05 -0.04 -0.04 7.74 7.78 2f2uB1 ILE 364 H 0.10 0.27 -0.14 -0.55 8.25 7.93 2f2uB1 ILE 364 HA 0.11 0.02 0.27 -0.75 4.18 3.82 2f2uB1 ILE 364 HB -0.40 0.13 0.03 -0.04 1.89 1.61 2f2uB1 ILE 364 HG12 -0.41 0.02 -0.23 -0.04 1.49 0.84 2f2uB1 ILE 364 HG13 -0.95 -0.03 -0.02 -0.04 1.21 0.17 2f2uB1 ILE 364 HG23 -0.06 0.02 -0.12 -0.04 0.93 0.72 2f2uB1 ILE 364 HD13 -1.82 0.01 -0.09 -0.04 0.88 -1.06 2f2uB1 ARG 365 H 0.04 0.11 -0.35 -0.55 8.46 7.71 2f2uB1 ARG 365 HA -0.25 0.14 0.42 -0.75 4.34 3.90 2f2uB1 ARG 365 HB2 -0.16 -0.04 0.00 -0.04 1.90 1.66 2f2uB1 ARG 365 HB3 -0.34 0.04 -0.07 -0.04 1.80 1.38 2f2uB1 ARG 365 HG2 -0.66 0.01 0.10 -0.04 1.67 1.08 2f2uB1 ARG 365 HG3 -0.37 -0.03 0.01 -0.04 1.67 1.24 2f2uB1 ARG 365 HD2 -2.45 -0.05 -0.09 -0.04 3.22 0.59 2f2uB1 ARG 365 HD3 -0.85 -0.02 -0.05 -0.04 3.22 2.25 2f2uB1 GLU 366 H -0.03 0.49 -0.55 -0.55 8.60 7.97 2f2uB1 GLU 366 HA -0.13 0.16 0.80 -0.75 4.29 4.37 2f2uB1 GLU 366 HB2 -0.00 0.05 0.07 -0.04 2.09 2.16 2f2uB1 GLU 366 HB3 -0.04 -0.04 0.16 -0.04 1.99 2.04 2f2uB1 GLU 366 HG2 -0.09 0.04 -0.10 -0.04 2.34 2.14 2f2uB1 GLU 366 HG3 -0.05 -0.09 -0.13 -0.04 2.34 2.02 2f2uB1 THR 367 H 0.11 0.33 -0.22 -0.55 8.28 7.96 2f2uB1 THR 367 HA 0.07 0.16 0.89 -0.75 4.39 4.75 2f2uB1 THR 367 HB 0.13 -0.03 0.11 -0.04 4.32 4.49 2f2uB1 THR 367 HG23 0.17 0.02 -0.09 -0.04 1.22 1.27 2f2uB1 ALA 368 H 0.03 0.09 0.10 -0.55 8.40 8.07 2f2uB1 ALA 368 HA -0.03 0.06 0.45 -0.75 4.34 4.07 2f2uB1 ALA 368 HB3 -0.06 0.00 0.06 -0.04 1.41 1.38 2f2uB1 ALA 369 H -0.26 0.16 0.14 -0.55 8.40 7.90 2f2uB1 ALA 369 HA -1.14 0.08 0.38 -0.75 4.34 2.91 2f2uB1 ALA 369 HB3 -0.65 0.04 -0.04 -0.04 1.41 0.72 2f2uB1 PRO 370 HA -0.73 0.06 0.38 -0.51 4.44 3.64 2f2uB1 PRO 370 HB2 -1.39 0.02 0.01 -0.04 2.28 0.88 2f2uB1 PRO 370 HB3 -2.80 -0.03 0.05 -0.04 2.02 -0.81 2f2uB1 PRO 370 HG2 -1.08 -0.00 0.11 -0.04 2.03 1.01 2f2uB1 PRO 370 HG3 -0.92 0.04 0.09 -0.04 2.03 1.20 2f2uB1 PRO 370 HD2 -1.17 0.15 0.16 -0.04 3.68 2.77 2f2uB1 PRO 370 HD3 -2.38 0.14 0.17 -0.04 3.65 1.55 2f2uB1 VAL 371 H -0.53 0.17 -0.20 -0.55 8.24 7.14 2f2uB1 VAL 371 HA -0.35 0.18 0.81 -0.75 4.13 4.02 2f2uB1 VAL 371 HB -0.23 -0.02 0.05 -0.04 2.12 1.88 2f2uB1 VAL 371 HG13 -0.06 0.00 -0.23 -0.04 0.97 0.65 2f2uB1 VAL 371 HG23 -0.91 -0.01 -0.22 -0.04 0.95 -0.23 2f2uB1 VAL 372 H -0.14 0.20 -0.08 -0.55 8.24 7.66 2f2uB1 VAL 372 HA -0.08 0.16 0.47 -0.75 4.13 3.92 2f2uB1 VAL 372 HB -0.05 -0.06 0.06 -0.04 2.12 2.03 2f2uB1 VAL 372 HG13 0.02 0.00 -0.09 -0.04 0.97 0.86 2f2uB1 VAL 372 HG23 -0.12 0.08 -0.14 -0.04 0.95 0.73 2f2uB1 PRO 373 HA 0.00 -0.03 0.31 -0.51 4.44 4.21 2f2uB1 PRO 373 HB2 -0.02 -0.02 -0.22 -0.04 2.28 1.99 2f2uB1 PRO 373 HB3 -0.02 0.06 -0.05 -0.04 2.02 1.97 2f2uB1 PRO 373 HG2 -0.05 0.14 0.03 -0.04 2.03 2.12 2f2uB1 PRO 373 HG3 -0.05 0.08 -0.09 -0.04 2.03 1.93 2f2uB1 PRO 373 HD2 -0.04 0.01 -0.17 -0.04 3.68 3.44 2f2uB1 PRO 373 HD3 -0.05 0.21 0.01 -0.04 3.65 3.78 2f2uB1 GLU 374 H 0.02 0.14 0.12 -0.55 8.60 8.33 2f2uB1 GLU 374 HA 0.01 0.14 0.74 -0.75 4.29 4.43 2f2uB1 GLU 374 HB2 0.03 -0.02 0.17 -0.04 2.09 2.22 2f2uB1 GLU 374 HB3 0.02 -0.04 -0.03 -0.04 1.99 1.91 2f2uB1 GLU 374 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 2f2uB1 GLU 374 HG3 0.02 0.13 -0.06 -0.04 2.34 2.38 2f2uB1 LEU 375 H 0.02 0.27 0.10 -0.55 8.37 8.21 2f2uB1 LEU 375 HA 0.04 0.12 0.98 -0.75 4.35 4.73 2f2uB1 LEU 375 HB2 0.03 0.02 0.02 -0.04 1.64 1.67 2f2uB1 LEU 375 HB3 0.06 0.01 0.05 -0.04 1.64 1.71 2f2uB1 LEU 375 HG 0.01 -0.09 -0.73 -0.04 1.64 0.79 2f2uB1 LEU 375 HD13 0.00 0.01 -0.11 -0.04 0.93 0.79 2f2uB1 LEU 375 HD23 0.05 0.07 -0.16 -0.04 0.89 0.81 2f2uB1 SER 376 H 0.04 0.11 0.17 -0.55 8.46 8.24 2f2uB1 SER 376 HA 0.02 0.20 0.62 -0.75 4.49 4.58 2f2uB1 SER 376 HB2 0.02 0.02 0.11 -0.04 3.95 4.06 2f2uB1 SER 376 HB3 0.02 0.03 0.06 -0.04 3.93 4.00 2f2uB1 SER 377 H 0.04 0.17 0.01 -0.55 8.46 8.14 2f2uB1 SER 377 HA 0.02 0.20 0.41 -0.75 4.49 4.35 2f2uB1 SER 377 HB2 0.01 -0.00 0.15 -0.04 3.95 4.06 2f2uB1 SER 377 HB3 0.02 0.17 -0.08 -0.04 3.93 4.00 2f2uB1 ASP 378 H 0.01 0.22 0.12 -0.55 8.40 8.20 2f2uB1 ASP 378 HA 0.05 0.17 0.49 -0.75 4.63 4.58 2f2uB1 ASP 378 HB2 -0.01 0.02 0.18 -0.04 2.71 2.86 2f2uB1 ASP 378 HB3 -0.00 0.03 0.13 -0.04 2.70 2.81 2f2uB1 ILE 379 H 0.01 -0.01 -0.45 -0.55 8.25 7.25 2f2uB1 ILE 379 HA -0.08 0.29 0.84 -0.75 4.18 4.48 2f2uB1 ILE 379 HB -0.05 0.01 0.07 -0.04 1.89 1.88 2f2uB1 ILE 379 HG12 -0.01 -0.08 -0.09 -0.04 1.49 1.27 2f2uB1 ILE 379 HG13 0.00 -0.01 -0.29 -0.04 1.21 0.87 2f2uB1 ILE 379 HG23 -0.07 0.01 -0.17 -0.04 0.93 0.65 2f2uB1 ILE 379 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.78 2f2uB1 ASP 380 H 0.08 0.36 -0.26 -0.55 8.40 8.02 2f2uB1 ASP 380 HA 0.07 0.03 0.50 -0.75 4.63 4.47 2f2uB1 ASP 380 HB2 0.06 -0.17 0.19 -0.04 2.71 2.74 2f2uB1 ASP 380 HB3 0.10 0.17 0.21 -0.04 2.70 3.14 2f2uB1 SER 381 H 0.10 0.17 0.13 -0.55 8.46 8.32 2f2uB1 SER 381 HA 0.38 0.23 0.79 -0.75 4.49 5.14 2f2uB1 SER 381 HB2 0.17 0.00 0.11 -0.04 3.95 4.19 2f2uB1 SER 381 HB3 0.07 0.04 -0.15 -0.04 3.93 3.86 2f2uB1 SER 382 H 0.13 0.08 -0.15 -0.55 8.46 7.98 2f2uB1 SER 382 HA 0.09 0.14 0.44 -0.75 4.49 4.40 2f2uB1 SER 382 HB2 0.04 0.05 0.09 -0.04 3.95 4.09 2f2uB1 SER 382 HB3 0.06 -0.07 0.10 -0.04 3.93 3.98 2f2uB1 ASN 383 H 0.12 0.10 -0.37 -0.55 8.53 7.83 2f2uB1 ASN 383 HA -0.07 0.16 0.60 -0.75 4.76 4.70 2f2uB1 ASN 383 HB2 -0.22 0.10 -0.19 -0.04 2.88 2.52 2f2uB1 ASN 383 HB3 -0.28 0.05 -0.05 -0.04 2.79 2.46 2f2uB1 ASN 383 HD21 -0.00 -0.11 -0.07 -0.04 7.03 6.80 2f2uB1 ASN 383 HD22 -0.03 0.45 0.06 -0.04 7.74 8.19 2f2uB1 PHE 384 H 0.20 0.43 -0.54 -0.55 8.34 7.88 2f2uB1 PHE 384 HA 0.04 0.04 0.95 -0.75 4.62 4.89 2f2uB1 PHE 384 HB2 0.07 0.11 0.08 -0.04 3.15 3.37 2f2uB1 PHE 384 HB3 0.06 0.12 0.04 -0.04 3.06 3.24 2f2uB1 PHE 384 HD2 0.08 -0.00 -0.04 -0.04 7.28 7.27 2f2uB1 PHE 384 HE2 -0.01 -0.01 -0.06 -0.04 7.38 7.25 2f2uB1 PHE 384 HZ -0.06 0.25 0.05 -0.04 7.32 7.51 2f2uB1 ASP 385 H 0.13 0.03 0.13 -0.55 8.40 8.15 2f2uB1 ASP 385 HA 0.07 0.06 0.41 -0.75 4.63 4.42 2f2uB1 ASP 385 HB2 0.10 -0.04 0.06 -0.04 2.71 2.79 2f2uB1 ASP 385 HB3 0.06 0.08 0.05 -0.04 2.70 2.85 2f2uB1 ASP 386 H 0.06 0.04 0.17 -0.55 8.40 8.12 2f2uB1 ASP 386 HA 0.07 0.22 0.64 -0.75 4.63 4.80 2f2uB1 ASP 386 HB2 0.04 -0.05 0.10 -0.04 2.71 2.76 2f2uB1 ASP 386 HB3 0.03 -0.02 0.06 -0.04 2.70 2.73 2f2uB1 ILE 387 H 0.04 0.28 0.08 -0.55 8.25 8.10 2f2uB1 ILE 387 HA 0.03 0.21 0.54 -0.75 4.18 4.21 2f2uB1 ILE 387 HB 0.03 0.03 -0.05 -0.04 1.89 1.86 2f2uB1 ILE 387 HG12 0.06 0.02 -0.20 -0.04 1.49 1.33 2f2uB1 ILE 387 HG13 0.07 0.07 -0.83 -0.04 1.21 0.47 2f2uB1 ILE 387 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.87 2f2uB1 ILE 387 HD13 0.08 -0.01 -0.49 -0.04 0.88 0.41 2f2uB1 THR 396 HA -1.10 -0.18 0.24 -0.75 4.39 2.59 2f2uB1 THR 396 HB -0.51 -0.06 0.06 -0.04 4.32 3.77 2f2uB1 THR 396 HG23 -0.25 0.01 -0.02 -0.04 1.22 0.91 2f2uB1 PHE 397 H -0.39 -0.01 0.09 -0.55 8.34 7.48 2f2uB1 PHE 397 HA 0.00 0.07 0.39 -0.75 4.62 4.34 2f2uB1 PHE 397 HB2 -0.01 -0.05 0.06 -0.04 3.15 3.11 2f2uB1 PHE 397 HB3 -0.02 0.12 -0.05 -0.04 3.06 3.07 2f2uB1 PHE 397 HD2 0.04 0.06 0.05 -0.04 7.28 7.39 2f2uB1 PHE 397 HE2 0.08 0.05 -0.03 -0.04 7.38 7.43 2f2uB1 PHE 397 HZ 0.16 0.10 -0.17 -0.04 7.32 7.37 2f2uB1 PRO 398 HA -0.00 0.08 0.65 -0.51 4.44 4.66 2f2uB1 PRO 398 HB2 -0.02 0.05 -0.03 -0.04 2.28 2.24 2f2uB1 PRO 398 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2f2uB1 PRO 398 HG2 0.02 -0.01 0.06 -0.04 2.03 2.06 2f2uB1 PRO 398 HG3 0.05 0.03 0.06 -0.04 2.03 2.13 2f2uB1 PRO 398 HD2 0.27 0.02 0.21 -0.04 3.68 4.14 2f2uB1 PRO 398 HD3 0.15 0.18 0.18 -0.04 3.65 4.12 2f2uB1 ILE 399 H -0.05 0.10 0.14 -0.55 8.25 7.88 2f2uB1 ILE 399 HA -0.37 0.07 0.38 -0.75 4.18 3.51 2f2uB1 ILE 399 HB -0.08 -0.05 0.16 -0.04 1.89 1.88 2f2uB1 ILE 399 HG12 0.00 0.05 0.07 -0.04 1.49 1.57 2f2uB1 ILE 399 HG13 -0.02 -0.00 0.12 -0.04 1.21 1.27 2f2uB1 ILE 399 HG23 -0.19 0.01 -0.11 -0.04 0.93 0.60 2f2uB1 ILE 399 HD13 0.04 -0.01 0.05 -0.04 0.88 0.92 2f2uB1 PRO 400 HA -0.16 0.06 0.48 -0.51 4.44 4.31 2f2uB1 PRO 400 HB2 -0.18 0.17 0.07 -0.04 2.28 2.30 2f2uB1 PRO 400 HB3 -0.23 0.03 0.13 -0.04 2.02 1.91 2f2uB1 PRO 400 HG2 -0.50 0.02 -0.05 -0.04 2.03 1.46 2f2uB1 PRO 400 HG3 -0.44 -0.06 0.09 -0.04 2.03 1.58 2f2uB1 PRO 400 HD2 -1.74 0.02 0.12 -0.04 3.68 2.05 2f2uB1 PRO 400 HD3 -0.85 0.14 0.20 -0.04 3.65 3.11 2f2uB1 LYS 401 H -0.08 0.07 0.17 -0.55 8.42 8.03 2f2uB1 LYS 401 HA -0.03 0.09 0.57 -0.75 4.32 4.19 2f2uB1 LYS 401 HB2 -0.03 0.01 0.15 -0.04 1.87 1.96 2f2uB1 LYS 401 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 2f2uB1 LYS 401 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.42 2f2uB1 LYS 401 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 2f2uB1 LYS 401 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 2f2uB1 LYS 401 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 2f2uB1 LYS 401 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2f2uB1 LYS 401 HE3 -0.05 0.07 -0.07 -0.04 2.99 2.90 2f2uB1 ALA 402 H -0.02 0.05 0.10 -0.55 8.40 7.99 2f2uB1 ALA 402 HA 0.06 0.18 0.73 -0.75 4.34 4.56 2f2uB1 ALA 402 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 2f2uB1 PHE 403 H 0.21 0.10 0.12 -0.55 8.34 8.21 2f2uB1 PHE 403 HA 0.05 0.09 0.49 -0.75 4.62 4.50 2f2uB1 PHE 403 HB2 0.03 0.01 0.14 -0.04 3.15 3.29 2f2uB1 PHE 403 HB3 0.01 0.00 0.12 -0.04 3.06 3.15 2f2uB1 PHE 403 HD2 0.03 0.08 -0.08 -0.04 7.28 7.26 2f2uB1 PHE 403 HE2 0.01 0.05 -0.09 -0.04 7.38 7.31 2f2uB1 PHE 403 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 2f2uB1 VAL 404 H -0.56 0.01 0.28 -0.55 8.24 7.43 2f2uB1 VAL 404 HA -0.23 0.28 1.03 -0.75 4.13 4.45 2f2uB1 VAL 404 HB -0.28 -0.09 0.06 -0.04 2.12 1.77 2f2uB1 VAL 404 HG13 -0.14 0.02 -0.00 -0.04 0.97 0.80 2f2uB1 VAL 404 HG23 -0.14 0.06 -0.06 -0.04 0.95 0.76 2f2uB1 GLY 405 H -0.97 0.00 0.20 -0.55 8.43 7.12 2f2uB1 GLY 405 HA2 -0.42 -0.00 0.38 -0.51 4.01 3.45 2f2uB1 GLY 405 HA3 -0.41 0.15 0.43 -0.51 4.01 3.67 2f2uB1 ASN 406 H -0.28 0.09 0.05 -0.55 8.53 7.84 2f2uB1 ASN 406 HA -0.19 0.22 0.47 -0.75 4.76 4.50 2f2uB1 ASN 406 HB2 -0.60 -0.02 0.07 -0.04 2.88 2.28 2f2uB1 ASN 406 HB3 -0.98 0.02 -0.00 -0.04 2.79 1.79 2f2uB1 ASN 406 HD21 -0.31 0.05 -0.00 -0.04 7.03 6.73 2f2uB1 ASN 406 HD22 -0.65 0.01 0.01 -0.04 7.74 7.07 2f2uB1 GLN 407 H -0.05 0.00 -0.15 -0.55 8.47 7.73 2f2uB1 GLN 407 HA 0.30 0.20 0.69 -0.75 4.36 4.79 2f2uB1 GLN 407 HB2 0.09 0.06 0.06 -0.04 2.15 2.32 2f2uB1 GLN 407 HB3 0.16 0.00 0.03 -0.04 2.02 2.17 2f2uB1 GLN 407 HG2 0.04 -0.09 -0.08 -0.04 2.40 2.23 2f2uB1 GLN 407 HG3 0.09 0.01 -0.04 -0.04 2.39 2.42 2f2uB1 GLN 407 HE21 0.16 0.31 0.09 -0.04 6.97 7.48 2f2uB1 GLN 407 HE22 0.13 -0.04 -0.01 -0.04 7.69 7.74 2f2uB1 LEU 408 H -0.00 0.09 -0.37 -0.55 8.37 7.54 2f2uB1 LEU 408 HA 0.08 -0.01 0.22 -0.75 4.35 3.89 2f2uB1 LEU 408 HB2 -0.01 0.24 0.06 -0.04 1.64 1.90 2f2uB1 LEU 408 HB3 0.04 0.00 -0.03 -0.04 1.64 1.61 2f2uB1 LEU 408 HG 0.08 -0.17 0.06 -0.04 1.64 1.57 2f2uB1 LEU 408 HD13 0.16 0.03 0.00 -0.04 0.93 1.08 2f2uB1 LEU 408 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.95 2f2uB1 PRO 409 HA -0.01 0.09 0.47 -0.51 4.44 4.49 2f2uB1 PRO 409 HB2 -0.93 -0.00 -0.09 -0.04 2.28 1.22 2f2uB1 PRO 409 HB3 -0.16 0.04 0.09 -0.04 2.02 1.96 2f2uB1 PRO 409 HG2 -0.24 0.05 0.01 -0.04 2.03 1.81 2f2uB1 PRO 409 HG3 -0.12 0.02 0.02 -0.04 2.03 1.91 2f2uB1 PRO 409 HD2 -0.23 0.28 -0.50 -0.04 3.68 3.20 2f2uB1 PRO 409 HD3 -0.10 0.19 -0.13 -0.04 3.65 3.58 2f2uB1 PHE 410 H -0.05 0.49 -0.49 -0.55 8.34 7.74 2f2uB1 PHE 410 HA 0.22 0.22 0.80 -0.75 4.62 5.11 2f2uB1 PHE 410 HB2 0.02 0.06 -0.01 -0.04 3.15 3.18 2f2uB1 PHE 410 HB3 -0.13 -0.10 0.05 -0.04 3.06 2.83 2f2uB1 PHE 410 HD2 -0.35 0.01 -0.07 -0.04 7.28 6.83 2f2uB1 PHE 410 HE2 -0.11 0.01 -0.08 -0.04 7.38 7.15 2f2uB1 PHE 410 HZ 0.03 0.02 -0.08 -0.04 7.32 7.25 2f2uB1 ILE 411 H 0.23 0.36 -0.21 -0.55 8.25 8.08 2f2uB1 ILE 411 HA 0.24 -0.09 0.39 -0.75 4.18 3.97 2f2uB1 ILE 411 HB 0.15 0.15 0.09 -0.04 1.89 2.24 2f2uB1 ILE 411 HG12 0.14 0.01 -0.33 -0.04 1.49 1.27 2f2uB1 ILE 411 HG13 0.16 0.03 -0.08 -0.04 1.21 1.27 2f2uB1 ILE 411 HG23 0.12 -0.00 -0.17 -0.04 0.93 0.84 2f2uB1 ILE 411 HD13 0.09 -0.01 -0.01 -0.04 0.88 0.91 2f2uB1 GLY 412 H 0.26 0.02 0.20 -0.55 8.43 8.37 2f2uB1 GLY 412 HA2 0.23 -0.05 0.31 -0.51 4.01 3.99 2f2uB1 GLY 412 HA3 0.31 0.22 0.69 -0.51 4.01 4.73 2f2uB1 PHE 413 H 0.46 0.28 -0.07 -0.55 8.34 8.46 2f2uB1 PHE 413 HA 0.23 0.15 0.45 -0.75 4.62 4.70 2f2uB1 PHE 413 HB2 -0.18 0.06 -0.05 -0.04 3.15 2.95 2f2uB1 PHE 413 HB3 -0.01 -0.02 0.04 -0.04 3.06 3.02 2f2uB1 PHE 413 HD2 -0.39 0.01 -0.20 -0.04 7.28 6.66 2f2uB1 PHE 413 HE2 -0.22 0.04 -0.01 -0.04 7.38 7.15 2f2uB1 PHE 413 HZ -0.23 -0.05 -0.16 -0.04 7.32 6.85 2f2uB1 THR 414 H 0.17 -0.07 -0.09 -0.55 8.28 7.74 2f2uB1 THR 414 HA -0.10 0.12 0.19 -0.75 4.39 3.85 2f2uB1 THR 414 HB 0.00 -0.05 -0.04 -0.04 4.32 4.19 2f2uB1 THR 414 HG23 -0.29 0.01 0.06 -0.04 1.22 0.95 2f2uB1 TYR 415 H -0.28 0.70 0.39 -0.55 8.29 8.55 2f2uB1 TYR 415 HA -0.16 0.09 0.68 -0.75 4.56 4.42 2f2uB1 TYR 415 HB2 -0.16 0.23 -0.14 -0.04 3.06 2.95 2f2uB1 TYR 415 HB3 -0.25 -0.13 0.04 -0.04 2.98 2.59 2f2uB1 TYR 415 HD2 -0.03 -0.06 -0.16 -0.04 7.15 6.85 2f2uB1 TYR 415 HE2 0.04 0.07 -0.17 -0.04 6.85 6.75 2f2uB1 TYR 416 H -0.47 0.31 0.18 -0.55 8.29 7.76 2f2uB1 TYR 416 HA -0.25 0.11 0.90 -0.75 4.56 4.57 2f2uB1 TYR 416 HB2 -0.13 0.01 0.15 -0.04 3.06 3.05 2f2uB1 TYR 416 HB3 -0.11 0.00 0.08 -0.04 2.98 2.91 2f2uB1 TYR 416 HD2 -0.02 0.03 0.09 -0.04 7.15 7.21 2f2uB1 TYR 416 HE2 0.04 -0.02 -0.01 -0.04 6.85 6.82 2f2uB1 ARG 417 H -0.11 0.33 0.16 -0.55 8.46 8.29 2f2uB1 ARG 417 HA -0.19 0.16 0.43 -0.75 4.34 3.98 2f2uB1 ARG 417 HB2 0.11 0.13 0.11 -0.04 1.90 2.21 2f2uB1 ARG 417 HB3 0.09 0.02 0.22 -0.04 1.80 2.10 2f2uB1 ARG 417 HG2 0.09 -0.07 0.10 -0.04 1.67 1.75 2f2uB1 ARG 417 HG3 0.12 0.02 0.10 -0.04 1.67 1.87 2f2uB1 ARG 417 HD2 0.22 -0.06 0.09 -0.04 3.22 3.42 2f2uB1 ARG 417 HD3 0.11 -0.05 0.05 -0.04 3.22 3.29