============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 5 1.000 43.177 75.719 41.696 -99.200 -91.000 TYR 15 0.840 44.066 93.473 40.552 -99.200 -91.000 TRP 17 1.040 45.916 88.310 50.490 -99.200 -91.000 TRP6 17 1.020 46.588 86.218 51.361 -99.200 -91.000 PHE 32 1.000 45.394 81.251 48.768 -99.200 -91.000 TRP 35 1.040 55.327 79.388 37.977 -99.200 -91.000 TRP6 35 1.020 57.018 81.043 37.873 -99.200 -91.000 TYR 39 0.840 53.929 74.550 47.542 -99.200 -91.000 PHE 42 1.000 51.548 81.837 49.527 -99.200 -91.000 TYR 46 0.840 49.692 79.837 55.872 -99.200 -91.000 PHE 51 1.000 52.235 85.379 52.936 -99.200 -91.000 PHE 71 1.000 47.224 75.768 38.113 -99.200 -91.000 PHE 75 1.000 55.239 71.986 32.599 -99.200 -91.000 TYR 91 0.840 58.920 73.622 38.040 -99.200 -91.000 TYR 97 0.840 54.866 69.990 38.953 -99.200 -91.000 HIS 107 0.900 36.230 64.587 41.892 -99.200 -91.000 TYR 110 0.840 40.551 69.636 50.064 -99.200 -91.000 HIS 118 0.900 44.042 82.265 33.837 -99.200 -91.000 TYR 138 0.840 52.007 86.421 19.281 -99.200 -91.000 TYR 147 0.840 45.505 75.277 25.727 -99.200 -91.000 TYR 155 0.840 42.918 68.683 31.467 -99.200 -91.000 PHE 156 1.000 40.832 72.814 38.246 -99.200 -91.000 TYR 171 0.840 46.374 97.198 31.415 -99.200 -91.000 HIS 172 0.900 40.697 99.589 27.511 -99.200 -91.000 TYR 181 0.840 49.892 94.260 29.191 -99.200 -91.000 TYR 201 0.840 27.575 77.975 21.565 -99.200 -91.000 HIS 202 0.900 31.918 75.577 22.400 -99.200 -91.000 TYR 207 0.840 30.272 70.813 30.568 -99.200 -91.000 PHE 229 1.000 57.140 100.670 30.426 -99.200 -91.000 TYR 232 0.840 52.842 107.097 32.625 -99.200 -91.000 TYR 236 0.840 47.121 108.786 32.078 -99.200 -91.000 TYR 240 0.840 45.470 112.819 33.382 -99.200 -91.000 PHE 258 1.000 27.361 90.825 40.462 -99.200 -91.000 TYR 273 0.840 37.179 97.468 30.249 -99.200 -91.000 PHE 282 1.000 40.238 110.277 21.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oosA1 GLU 97 HA -0.00 -0.02 0.25 -0.75 4.29 3.76 2oosA1 GLU 97 HB2 0.01 -0.05 0.09 -0.04 2.09 2.09 2oosA1 GLU 97 HB3 0.01 0.01 0.14 -0.04 1.99 2.11 2oosA1 GLU 97 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.33 2oosA1 GLU 97 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 2oosA1 ASP 98 H -0.01 0.19 0.16 -0.55 8.40 8.20 2oosA1 ASP 98 HA 0.00 0.16 0.84 -0.75 4.63 4.88 2oosA1 ASP 98 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.75 2oosA1 ASP 98 HB3 -0.01 -0.03 -0.04 -0.04 2.70 2.58 2oosA1 ILE 99 H 0.01 0.16 0.24 -0.55 8.25 8.11 2oosA1 ILE 99 HA -0.03 0.28 1.04 -0.75 4.18 4.72 2oosA1 ILE 99 HB 0.03 -0.05 0.16 -0.04 1.89 1.99 2oosA1 ILE 99 HG12 -0.04 -0.02 -0.14 -0.04 1.49 1.24 2oosA1 ILE 99 HG13 0.00 0.01 -0.33 -0.04 1.21 0.85 2oosA1 ILE 99 HG23 -0.01 -0.01 -0.24 -0.04 0.93 0.62 2oosA1 ILE 99 HD13 0.03 0.04 -0.11 -0.04 0.88 0.80 2oosA1 CYS 100 H -0.03 0.75 0.28 -0.55 8.50 8.95 2oosA1 CYS 100 HA 0.03 0.33 1.07 -0.75 4.58 5.25 2oosA1 CYS 100 HB2 -0.02 0.02 -0.15 -0.04 2.97 2.79 2oosA1 CYS 100 HB3 -0.03 -0.04 -0.03 -0.04 2.97 2.83 2oosA1 PHE 101 H 0.12 0.57 0.29 -0.55 8.34 8.78 2oosA1 PHE 101 HA -0.05 0.20 0.93 -0.75 4.62 4.94 2oosA1 PHE 101 HB2 0.04 0.06 0.04 -0.04 3.15 3.25 2oosA1 PHE 101 HB3 -0.17 -0.00 0.19 -0.04 3.06 3.04 2oosA1 PHE 101 HD2 -0.41 0.03 -0.14 -0.04 7.28 6.71 2oosA1 PHE 101 HE2 -0.49 -0.00 -0.33 -0.04 7.38 6.52 2oosA1 PHE 101 HZ -0.65 -0.08 -0.15 -0.04 7.32 6.40 2oosA1 ILE 102 H -0.29 0.88 0.31 -0.55 8.25 8.60 2oosA1 ILE 102 HA -0.37 0.20 1.01 -0.75 4.18 4.27 2oosA1 ILE 102 HB 0.03 -0.02 0.11 -0.04 1.89 1.96 2oosA1 ILE 102 HG12 -0.09 0.03 -0.20 -0.04 1.49 1.18 2oosA1 ILE 102 HG13 -0.06 0.07 -0.35 -0.04 1.21 0.83 2oosA1 ILE 102 HG23 -0.15 -0.03 -0.25 -0.04 0.93 0.46 2oosA1 ILE 102 HD13 0.03 0.01 -0.14 -0.04 0.88 0.73 2oosA1 ALA 103 H -0.63 0.74 0.24 -0.55 8.40 8.20 2oosA1 ALA 103 HA -0.71 0.05 0.88 -0.75 4.34 3.81 2oosA1 ALA 103 HB3 -0.85 0.01 0.07 -0.04 1.41 0.60 2oosA1 GLY 104 H -0.17 0.61 0.31 -0.55 8.43 8.63 2oosA1 GLY 104 HA2 -0.06 -0.07 0.29 -0.51 4.01 3.66 2oosA1 GLY 104 HA3 -0.15 0.25 0.75 -0.51 4.01 4.36 2oosA1 ILE 105 H -0.16 0.42 0.31 -0.55 8.25 8.27 2oosA1 ILE 105 HA -0.14 0.03 0.88 -0.75 4.18 4.20 2oosA1 ILE 105 HB -0.38 0.04 -0.08 -0.04 1.89 1.43 2oosA1 ILE 105 HG12 -0.19 -0.23 0.07 -0.04 1.49 1.11 2oosA1 ILE 105 HG13 -0.11 -0.09 0.05 -0.04 1.21 1.02 2oosA1 ILE 105 HG23 -0.67 0.05 -0.07 -0.04 0.93 0.20 2oosA1 ILE 105 HD13 -0.68 0.04 -0.14 -0.04 0.88 0.06 2oosA1 GLY 106 H -0.06 -0.00 0.21 -0.55 8.43 8.03 2oosA1 GLY 106 HA2 0.02 0.24 0.80 -0.51 4.01 4.57 2oosA1 GLY 106 HA3 0.07 -0.02 0.31 -0.51 4.01 3.87 2oosA1 ASP 107 H -0.03 0.15 0.27 -0.55 8.40 8.25 2oosA1 ASP 107 HA -0.11 0.22 0.44 -0.75 4.63 4.42 2oosA1 ASP 107 HB2 -0.10 0.00 0.17 -0.04 2.71 2.74 2oosA1 ASP 107 HB3 0.04 0.30 -0.01 -0.04 2.70 2.99 2oosA1 THR 108 H -0.53 0.25 0.12 -0.55 8.28 7.57 2oosA1 THR 108 HA -0.99 0.18 0.81 -0.75 4.39 3.64 2oosA1 THR 108 HB -1.72 0.10 0.17 -0.04 4.32 2.83 2oosA1 THR 108 HG23 -2.17 0.02 -0.07 -0.04 1.22 -1.05 2oosA1 ASN 109 H -0.20 -0.03 -0.31 -0.55 8.53 7.44 2oosA1 ASN 109 HA -0.13 0.31 0.63 -0.75 4.76 4.82 2oosA1 ASN 109 HB2 -0.09 -0.16 0.05 -0.04 2.88 2.64 2oosA1 ASN 109 HB3 -0.09 0.18 0.16 -0.04 2.79 3.00 2oosA1 ASN 109 HD21 -0.07 0.09 -0.02 -0.04 7.03 6.99 2oosA1 ASN 109 HD22 -0.07 -0.06 -0.00 -0.04 7.74 7.57 2oosA1 GLY 110 H -0.07 0.05 -0.11 -0.55 8.43 7.75 2oosA1 GLY 110 HA2 -0.18 0.19 0.73 -0.51 4.01 4.24 2oosA1 GLY 110 HA3 -0.07 -0.01 0.37 -0.51 4.01 3.79 2oosA1 TYR 111 H -0.04 0.19 0.17 -0.55 8.29 8.06 2oosA1 TYR 111 HA 0.03 0.10 0.53 -0.75 4.56 4.46 2oosA1 TYR 111 HB2 -0.01 0.02 0.12 -0.04 3.06 3.15 2oosA1 TYR 111 HB3 -0.01 0.09 -0.02 -0.04 2.98 3.00 2oosA1 TYR 111 HD2 0.01 0.00 0.08 -0.04 7.15 7.20 2oosA1 TYR 111 HE2 0.01 0.06 -0.05 -0.04 6.85 6.83 2oosA1 GLY 112 H 0.05 0.09 -0.07 -0.55 8.43 7.95 2oosA1 GLY 112 HA2 -0.01 0.13 0.28 -0.51 4.01 3.90 2oosA1 GLY 112 HA3 -0.05 0.17 0.21 -0.51 4.01 3.82 2oosA1 TRP 113 H 0.16 0.01 -0.29 -0.55 7.97 7.31 2oosA1 TRP 113 HA -0.11 0.12 0.44 -0.75 4.62 4.31 2oosA1 TRP 113 HB2 -0.16 -0.05 0.10 -0.04 3.23 3.08 2oosA1 TRP 113 HB3 -0.09 0.11 -0.05 -0.04 3.23 3.16 2oosA1 TRP 113 HD1 -0.03 -0.01 -0.16 -0.04 7.22 6.98 2oosA1 TRP 113 HE1 0.01 0.39 0.00 -0.04 10.20 10.57 2oosA1 TRP 113 HE3 -0.32 -0.07 -0.08 -0.04 7.59 7.07 2oosA1 TRP 113 HZ2 0.09 0.10 -0.39 -0.04 7.44 7.21 2oosA1 TRP 113 HZ3 0.25 0.00 -0.14 -0.04 7.13 7.21 2oosA1 TRP 113 HH2 0.26 0.04 -0.12 -0.04 7.19 7.33 2oosA1 GLY 114 H 0.18 0.22 -0.23 -0.55 8.43 8.06 2oosA1 GLY 114 HA2 0.08 0.07 0.30 -0.51 4.01 3.95 2oosA1 GLY 114 HA3 0.13 -0.01 -0.03 -0.51 4.01 3.58 2oosA1 ILE 115 H 0.04 0.43 -0.34 -0.55 8.25 7.83 2oosA1 ILE 115 HA -0.00 -0.01 0.49 -0.75 4.18 3.90 2oosA1 ILE 115 HB -0.01 0.09 0.10 -0.04 1.89 2.02 2oosA1 ILE 115 HG12 -0.00 0.00 -0.11 -0.04 1.49 1.34 2oosA1 ILE 115 HG13 0.05 -0.02 -0.09 -0.04 1.21 1.11 2oosA1 ILE 115 HG23 -0.03 0.01 -0.22 -0.04 0.93 0.65 2oosA1 ILE 115 HD13 -0.01 -0.03 -0.20 -0.04 0.88 0.60 2oosA1 ALA 116 H -0.09 0.59 -0.04 -0.55 8.40 8.31 2oosA1 ALA 116 HA -0.07 0.03 0.33 -0.75 4.34 3.87 2oosA1 ALA 116 HB3 -0.17 0.01 0.03 -0.04 1.41 1.24 2oosA1 LYS 117 H -0.33 0.62 -0.17 -0.55 8.42 7.98 2oosA1 LYS 117 HA -0.21 0.04 0.36 -0.75 4.32 3.75 2oosA1 LYS 117 HB2 -0.10 -0.01 0.10 -0.04 1.87 1.82 2oosA1 LYS 117 HB3 -0.06 -0.01 -0.12 -0.04 1.79 1.57 2oosA1 LYS 117 HG2 -0.15 0.08 -0.03 -0.04 1.46 1.32 2oosA1 LYS 117 HG3 -0.65 0.00 -0.00 -0.04 1.46 0.77 2oosA1 LYS 117 HD2 0.35 0.03 -0.01 -0.04 1.69 2.02 2oosA1 LYS 117 HD3 0.10 -0.18 -0.04 -0.04 1.68 1.53 2oosA1 LYS 117 HE2 0.08 -0.14 -0.01 -0.04 2.99 2.87 2oosA1 LYS 117 HE3 0.05 0.05 -0.05 -0.04 2.99 2.99 2oosA1 GLU 118 H -0.05 0.43 -0.19 -0.55 8.60 8.24 2oosA1 GLU 118 HA -0.02 0.04 0.56 -0.75 4.29 4.12 2oosA1 GLU 118 HB2 -0.01 0.09 -0.04 -0.04 2.09 2.09 2oosA1 GLU 118 HB3 0.00 -0.01 -0.18 -0.04 1.99 1.77 2oosA1 GLU 118 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 2oosA1 GLU 118 HG3 0.02 -0.14 -0.10 -0.04 2.34 2.08 2oosA1 LEU 119 H -0.04 0.63 -0.07 -0.55 8.37 8.34 2oosA1 LEU 119 HA -0.02 0.03 0.43 -0.75 4.35 4.04 2oosA1 LEU 119 HB2 -0.06 0.09 0.03 -0.04 1.64 1.67 2oosA1 LEU 119 HB3 -0.04 -0.02 -0.11 -0.04 1.64 1.43 2oosA1 LEU 119 HG -0.03 0.05 -0.05 -0.04 1.64 1.57 2oosA1 LEU 119 HD13 -0.04 -0.03 -0.23 -0.04 0.93 0.59 2oosA1 LEU 119 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 2oosA1 SER 120 H -0.07 0.44 -0.32 -0.55 8.46 7.97 2oosA1 SER 120 HA -0.05 0.14 0.46 -0.75 4.49 4.28 2oosA1 SER 120 HB2 -0.08 0.24 0.15 -0.04 3.95 4.22 2oosA1 SER 120 HB3 -0.05 -0.06 -0.01 -0.04 3.93 3.77 2oosA1 LYS 121 H -0.03 0.36 -0.25 -0.55 8.42 7.95 2oosA1 LYS 121 HA -0.01 -0.00 0.53 -0.75 4.32 4.08 2oosA1 LYS 121 HB2 -0.01 0.26 0.09 -0.04 1.87 2.17 2oosA1 LYS 121 HB3 -0.00 -0.07 0.01 -0.04 1.79 1.68 2oosA1 LYS 121 HG2 -0.00 -0.07 0.03 -0.04 1.46 1.37 2oosA1 LYS 121 HG3 -0.01 0.14 0.11 -0.04 1.46 1.65 2oosA1 LYS 121 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2oosA1 LYS 121 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 2oosA1 LYS 121 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 2oosA1 LYS 121 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 2oosA1 ARG 122 H -0.02 0.41 -0.46 -0.55 8.46 7.84 2oosA1 ARG 122 HA -0.00 0.07 0.64 -0.75 4.34 4.30 2oosA1 ARG 122 HB2 -0.01 0.21 0.10 -0.04 1.90 2.16 2oosA1 ARG 122 HB3 -0.00 -0.03 0.14 -0.04 1.80 1.86 2oosA1 ARG 122 HG2 0.01 -0.04 -0.07 -0.04 1.67 1.53 2oosA1 ARG 122 HG3 0.00 0.03 -0.02 -0.04 1.67 1.64 2oosA1 ARG 122 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 2oosA1 ARG 122 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.09 2oosA1 ASN 123 H -0.02 0.36 -0.53 -0.55 8.53 7.81 2oosA1 ASN 123 HA -0.02 0.06 0.30 -0.75 4.76 4.35 2oosA1 ASN 123 HB2 -0.01 0.13 0.05 -0.04 2.88 3.01 2oosA1 ASN 123 HB3 -0.01 -0.06 0.17 -0.04 2.79 2.85 2oosA1 ASN 123 HD21 -0.00 -0.05 -0.07 -0.04 7.03 6.86 2oosA1 ASN 123 HD22 -0.00 0.03 -0.14 -0.04 7.74 7.59 2oosA1 VAL 124 H -0.03 0.31 -0.22 -0.55 8.24 7.75 2oosA1 VAL 124 HA -0.03 0.23 0.90 -0.75 4.13 4.48 2oosA1 VAL 124 HB -0.02 -0.00 -0.05 -0.04 2.12 2.00 2oosA1 VAL 124 HG13 -0.02 0.09 -0.07 -0.04 0.97 0.92 2oosA1 VAL 124 HG23 -0.04 -0.03 -0.30 -0.04 0.95 0.55 2oosA1 LYS 125 H -0.05 0.69 0.35 -0.55 8.42 8.86 2oosA1 LYS 125 HA -0.09 0.13 0.73 -0.75 4.32 4.34 2oosA1 LYS 125 HB2 -0.07 0.09 0.20 -0.04 1.87 2.05 2oosA1 LYS 125 HB3 -0.13 -0.06 -0.01 -0.04 1.79 1.55 2oosA1 LYS 125 HG2 -0.06 -0.01 -0.01 -0.04 1.46 1.34 2oosA1 LYS 125 HG3 -0.07 -0.03 0.00 -0.04 1.46 1.32 2oosA1 LYS 125 HD2 -0.04 0.00 -0.16 -0.04 1.69 1.45 2oosA1 LYS 125 HD3 -0.03 0.04 0.05 -0.04 1.68 1.70 2oosA1 LYS 125 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.88 2oosA1 LYS 125 HE3 -0.03 -0.07 -0.04 -0.04 2.99 2.82 2oosA1 ILE 126 H -0.16 0.38 0.34 -0.55 8.25 8.26 2oosA1 ILE 126 HA -0.11 0.27 0.81 -0.75 4.18 4.40 2oosA1 ILE 126 HB -0.34 -0.04 0.13 -0.04 1.89 1.60 2oosA1 ILE 126 HG12 -0.13 0.19 -0.05 -0.04 1.49 1.46 2oosA1 ILE 126 HG13 -0.13 -0.07 -0.07 -0.04 1.21 0.90 2oosA1 ILE 126 HG23 -0.22 -0.04 -0.21 -0.04 0.93 0.42 2oosA1 ILE 126 HD13 -0.07 -0.01 -0.33 -0.04 0.88 0.43 2oosA1 ILE 127 H -0.04 0.81 0.40 -0.55 8.25 8.87 2oosA1 ILE 127 HA -0.16 0.21 0.86 -0.75 4.18 4.34 2oosA1 ILE 127 HB 0.30 -0.06 0.05 -0.04 1.89 2.13 2oosA1 ILE 127 HG12 -0.21 -0.01 -0.12 -0.04 1.49 1.11 2oosA1 ILE 127 HG13 -0.11 -0.02 -0.35 -0.04 1.21 0.69 2oosA1 ILE 127 HG23 0.21 -0.01 -0.24 -0.04 0.93 0.86 2oosA1 ILE 127 HD13 -0.01 0.02 -0.16 -0.04 0.88 0.69 2oosA1 PHE 128 H -0.05 0.57 0.29 -0.55 8.34 8.60 2oosA1 PHE 128 HA -0.16 0.23 0.97 -0.75 4.62 4.90 2oosA1 PHE 128 HB2 -0.04 -0.05 0.11 -0.04 3.15 3.14 2oosA1 PHE 128 HB3 -0.14 -0.04 -0.06 -0.04 3.06 2.78 2oosA1 PHE 128 HD2 -0.03 0.04 -0.13 -0.04 7.28 7.12 2oosA1 PHE 128 HE2 0.14 0.01 -0.13 -0.04 7.38 7.36 2oosA1 PHE 128 HZ -0.36 0.03 -0.13 -0.04 7.32 6.82 2oosA1 GLY 129 H -0.24 0.80 0.42 -0.55 8.43 8.87 2oosA1 GLY 129 HA2 0.31 0.38 0.90 -0.51 4.01 5.09 2oosA1 GLY 129 HA3 -0.11 -0.05 0.32 -0.51 4.01 3.66 2oosA1 ILE 130 H 0.28 0.61 0.30 -0.55 8.25 8.89 2oosA1 ILE 130 HA 0.08 0.11 0.99 -0.75 4.18 4.61 2oosA1 ILE 130 HB 0.33 0.02 -0.09 -0.04 1.89 2.11 2oosA1 ILE 130 HG12 -0.43 0.09 -0.17 -0.04 1.49 0.94 2oosA1 ILE 130 HG13 0.00 -0.13 -0.68 -0.04 1.21 0.35 2oosA1 ILE 130 HG23 0.05 0.05 -0.18 -0.04 0.93 0.80 2oosA1 ILE 130 HD13 -0.15 0.01 -0.20 -0.04 0.88 0.49 2oosA1 TRP 131 H 0.32 0.11 0.19 -0.55 7.97 8.04 2oosA1 TRP 131 HA 0.05 0.36 0.54 -0.75 4.62 4.81 2oosA1 TRP 131 HB2 0.03 0.01 0.17 -0.04 3.23 3.41 2oosA1 TRP 131 HB3 0.01 -0.06 0.15 -0.04 3.23 3.29 2oosA1 TRP 131 HD1 0.02 0.05 0.18 -0.04 7.22 7.42 2oosA1 TRP 131 HE1 0.07 -0.03 0.01 -0.04 10.20 10.21 2oosA1 TRP 131 HE3 0.01 -0.01 -0.03 -0.04 7.59 7.52 2oosA1 TRP 131 HZ2 0.06 -0.00 -0.01 -0.04 7.44 7.44 2oosA1 TRP 131 HZ3 0.02 0.03 -0.04 -0.04 7.13 7.09 2oosA1 TRP 131 HH2 0.03 0.03 -0.02 -0.04 7.19 7.19 2oosA1 PRO 132 HA -0.24 0.08 0.40 -0.51 4.44 4.16 2oosA1 PRO 132 HB2 -1.54 -0.01 0.01 -0.04 2.28 0.69 2oosA1 PRO 132 HB3 -0.86 0.12 0.00 -0.04 2.02 1.24 2oosA1 PRO 132 HG2 -0.46 0.01 -0.08 -0.04 2.03 1.45 2oosA1 PRO 132 HG3 -0.30 0.05 -0.05 -0.04 2.03 1.69 2oosA1 PRO 132 HD2 -0.12 0.01 0.12 -0.04 3.68 3.65 2oosA1 PRO 132 HD3 0.15 0.32 -0.13 -0.04 3.65 3.95 2oosA1 PRO 133 HA -0.45 0.06 0.44 -0.51 4.44 3.97 2oosA1 PRO 133 HB2 -1.30 0.03 -0.08 -0.04 2.28 0.89 2oosA1 PRO 133 HB3 -0.55 0.04 0.07 -0.04 2.02 1.53 2oosA1 PRO 133 HG2 -1.48 0.03 0.00 -0.04 2.03 0.54 2oosA1 PRO 133 HG3 -0.58 0.02 0.01 -0.04 2.03 1.44 2oosA1 PRO 133 HD2 -2.54 0.04 -0.19 -0.04 3.68 0.95 2oosA1 PRO 133 HD3 -1.22 0.11 0.05 -0.04 3.65 2.54 2oosA1 VAL 134 H -0.24 0.51 -0.36 -0.55 8.24 7.61 2oosA1 VAL 134 HA -0.03 0.21 1.02 -0.75 4.13 4.59 2oosA1 VAL 134 HB 0.12 0.01 0.20 -0.04 2.12 2.41 2oosA1 VAL 134 HG13 0.10 -0.01 -0.13 -0.04 0.97 0.89 2oosA1 VAL 134 HG23 0.20 -0.00 0.01 -0.04 0.95 1.11 2oosA1 TYR 135 H 0.01 0.54 -0.10 -0.55 8.29 8.18 2oosA1 TYR 135 HA 0.06 0.04 0.21 -0.75 4.56 4.12 2oosA1 TYR 135 HB2 -0.04 0.05 -0.08 -0.04 3.06 2.94 2oosA1 TYR 135 HB3 -0.10 0.12 0.18 -0.04 2.98 3.14 2oosA1 TYR 135 HD2 0.03 -0.02 -0.16 -0.04 7.15 6.95 2oosA1 TYR 135 HE2 0.08 0.05 -0.24 -0.04 6.85 6.71 2oosA1 ASN 136 H 0.07 0.21 -0.02 -0.55 8.53 8.25 2oosA1 ASN 136 HA -0.15 0.09 0.45 -0.75 4.76 4.40 2oosA1 ASN 136 HB2 0.01 -0.00 0.09 -0.04 2.88 2.94 2oosA1 ASN 136 HB3 -0.00 0.03 0.02 -0.04 2.79 2.80 2oosA1 ASN 136 HD21 0.25 0.10 -0.03 -0.04 7.03 7.31 2oosA1 ASN 136 HD22 -0.01 -0.05 -0.01 -0.04 7.74 7.63 2oosA1 ILE 137 H 0.00 0.12 -0.29 -0.55 8.25 7.53 2oosA1 ILE 137 HA -0.02 0.05 0.41 -0.75 4.18 3.87 2oosA1 ILE 137 HB -0.00 0.01 0.08 -0.04 1.89 1.94 2oosA1 ILE 137 HG12 0.04 -0.00 -0.01 -0.04 1.49 1.47 2oosA1 ILE 137 HG13 0.05 0.05 -0.36 -0.04 1.21 0.91 2oosA1 ILE 137 HG23 0.03 0.05 0.07 -0.04 0.93 1.04 2oosA1 ILE 137 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.84 2oosA1 PHE 138 H 0.17 0.52 -0.21 -0.55 8.34 8.27 2oosA1 PHE 138 HA 0.15 -0.03 0.42 -0.75 4.62 4.41 2oosA1 PHE 138 HB2 0.05 0.09 0.08 -0.04 3.15 3.34 2oosA1 PHE 138 HB3 -0.04 0.17 0.10 -0.04 3.06 3.25 2oosA1 PHE 138 HD2 0.05 0.11 -0.44 -0.04 7.28 6.95 2oosA1 PHE 138 HE2 -0.07 -0.05 -0.23 -0.04 7.38 7.00 2oosA1 PHE 138 HZ 0.19 0.03 -0.18 -0.04 7.32 7.32 2oosA1 MET 139 H -0.02 0.60 -0.11 -0.55 8.47 8.39 2oosA1 MET 139 HA 0.10 0.01 0.37 -0.75 4.52 4.25 2oosA1 MET 139 HB2 -0.15 0.06 0.15 -0.04 2.15 2.16 2oosA1 MET 139 HB3 -0.03 -0.01 -0.01 -0.04 2.03 1.93 2oosA1 MET 139 HG2 -0.86 0.16 -0.05 -0.04 2.63 1.84 2oosA1 MET 139 HG3 -0.43 0.00 -0.05 -0.04 2.56 2.04 2oosA1 MET 139 HE3 0.08 -0.00 0.00 -0.04 2.10 2.14 2oosA1 LYS 140 H -0.05 0.65 -0.09 -0.55 8.42 8.38 2oosA1 LYS 140 HA -0.05 0.03 0.46 -0.75 4.32 4.01 2oosA1 LYS 140 HB2 -0.04 0.03 0.10 -0.04 1.87 1.92 2oosA1 LYS 140 HB3 -0.06 0.06 0.20 -0.04 1.79 1.94 2oosA1 LYS 140 HG2 -0.09 -0.02 -0.18 -0.04 1.46 1.13 2oosA1 LYS 140 HG3 -0.05 0.00 0.02 -0.04 1.46 1.39 2oosA1 LYS 140 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 2oosA1 LYS 140 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 2oosA1 LYS 140 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.88 2oosA1 LYS 140 HE3 -0.06 -0.00 -0.04 -0.04 2.99 2.85 2oosA1 ASN 141 H -0.17 0.65 -0.02 -0.55 8.53 8.45 2oosA1 ASN 141 HA -0.33 -0.01 0.38 -0.75 4.76 4.04 2oosA1 ASN 141 HB2 -0.39 0.18 0.17 -0.04 2.88 2.80 2oosA1 ASN 141 HB3 -1.02 -0.12 -0.04 -0.04 2.79 1.57 2oosA1 ASN 141 HD21 -0.03 -0.04 -0.00 -0.04 7.03 6.91 2oosA1 ASN 141 HD22 0.03 -0.03 -0.02 -0.04 7.74 7.68 2oosA1 TYR 142 H -0.28 0.63 -0.24 -0.55 8.29 7.85 2oosA1 TYR 142 HA -0.49 -0.12 0.39 -0.75 4.56 3.59 2oosA1 TYR 142 HB2 -0.10 -0.04 0.03 -0.04 3.06 2.91 2oosA1 TYR 142 HB3 -0.06 0.13 0.16 -0.04 2.98 3.16 2oosA1 TYR 142 HD2 0.23 -0.02 -0.10 -0.04 7.15 7.23 2oosA1 TYR 142 HE2 0.18 0.02 -0.08 -0.04 6.85 6.93 2oosA1 LYS 143 H -0.01 0.71 -0.03 -0.55 8.42 8.53 2oosA1 LYS 143 HA -0.14 0.02 0.40 -0.75 4.32 3.84 2oosA1 LYS 143 HB2 0.04 0.12 0.18 -0.04 1.87 2.17 2oosA1 LYS 143 HB3 -0.05 0.03 0.15 -0.04 1.79 1.88 2oosA1 LYS 143 HG2 -0.03 -0.02 -0.01 -0.04 1.46 1.36 2oosA1 LYS 143 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 2oosA1 LYS 143 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.68 2oosA1 LYS 143 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 2oosA1 LYS 143 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2oosA1 LYS 143 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 2oosA1 ASN 144 H -0.19 0.69 -0.09 -0.55 8.53 8.40 2oosA1 ASN 144 HA -0.12 0.06 0.40 -0.75 4.76 4.35 2oosA1 ASN 144 HB2 -0.20 -0.02 0.09 -0.04 2.88 2.71 2oosA1 ASN 144 HB3 -0.13 -0.06 0.13 -0.04 2.79 2.68 2oosA1 ASN 144 HD21 -0.07 -0.04 -0.05 -0.04 7.03 6.83 2oosA1 ASN 144 HD22 -0.11 -0.05 -0.06 -0.04 7.74 7.48 2oosA1 GLY 145 H -0.30 0.44 -0.64 -0.55 8.43 7.39 2oosA1 GLY 145 HA2 -0.21 0.04 0.32 -0.51 4.01 3.65 2oosA1 GLY 145 HA3 -0.14 0.12 0.53 -0.51 4.01 4.00 2oosA1 LYS 146 H -0.36 0.39 -0.21 -0.55 8.42 7.69 2oosA1 LYS 146 HA -0.17 0.06 0.37 -0.75 4.32 3.83 2oosA1 LYS 146 HB2 -0.32 0.03 0.09 -0.04 1.87 1.63 2oosA1 LYS 146 HB3 -0.87 0.03 0.01 -0.04 1.79 0.93 2oosA1 LYS 146 HG2 -0.08 -0.05 -0.14 -0.04 1.46 1.14 2oosA1 LYS 146 HG3 -0.12 0.01 0.07 -0.04 1.46 1.38 2oosA1 LYS 146 HD2 -0.19 0.04 0.02 -0.04 1.69 1.52 2oosA1 LYS 146 HD3 -0.19 -0.04 -0.03 -0.04 1.68 1.38 2oosA1 LYS 146 HE2 0.05 -0.08 -0.01 -0.04 2.99 2.91 2oosA1 LYS 146 HE3 -0.04 0.03 0.01 -0.04 2.99 2.95 2oosA1 PHE 147 H -0.30 0.21 -0.38 -0.55 8.34 7.32 2oosA1 PHE 147 HA -0.13 0.12 0.66 -0.75 4.62 4.52 2oosA1 PHE 147 HB2 0.08 0.11 -0.07 -0.04 3.15 3.23 2oosA1 PHE 147 HB3 -0.07 -0.01 0.02 -0.04 3.06 2.96 2oosA1 PHE 147 HD2 -0.13 0.10 -0.25 -0.04 7.28 6.96 2oosA1 PHE 147 HE2 -0.95 0.05 -0.08 -0.04 7.38 6.36 2oosA1 PHE 147 HZ -0.45 0.03 -0.03 -0.04 7.32 6.82 2oosA1 ASP 148 H 0.01 0.55 -0.24 -0.55 8.40 8.16 2oosA1 ASP 148 HA 0.11 0.07 0.25 -0.75 4.63 4.30 2oosA1 ASP 148 HB2 -0.01 0.07 0.16 -0.04 2.71 2.90 2oosA1 ASP 148 HB3 0.02 0.01 -0.01 -0.04 2.70 2.68 2oosA1 ASN 149 H 0.05 0.16 -0.05 -0.55 8.53 8.14 2oosA1 ASN 149 HA 0.07 0.12 0.57 -0.75 4.76 4.77 2oosA1 ASN 149 HB2 0.04 -0.03 0.07 -0.04 2.88 2.92 2oosA1 ASN 149 HB3 0.05 0.03 -0.02 -0.04 2.79 2.81 2oosA1 ASN 149 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 2oosA1 ASN 149 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 2oosA1 ASP 150 H 0.11 0.04 -0.26 -0.55 8.40 7.75 2oosA1 ASP 150 HA 0.20 0.04 0.45 -0.75 4.63 4.56 2oosA1 ASP 150 HB2 0.07 0.07 0.10 -0.04 2.71 2.90 2oosA1 ASP 150 HB3 0.01 -0.04 0.06 -0.04 2.70 2.68 2oosA1 MET 151 H 0.27 0.27 -0.65 -0.55 8.47 7.82 2oosA1 MET 151 HA 0.35 0.05 0.49 -0.75 4.52 4.66 2oosA1 MET 151 HB2 0.23 0.18 0.12 -0.04 2.15 2.64 2oosA1 MET 151 HB3 0.20 -0.18 0.13 -0.04 2.03 2.15 2oosA1 MET 151 HG2 0.64 -0.07 -0.08 -0.04 2.63 3.08 2oosA1 MET 151 HG3 0.61 0.21 -0.10 -0.04 2.56 3.24 2oosA1 MET 151 HE3 0.16 -0.02 -0.16 -0.04 2.10 2.03 2oosA1 ILE 152 H 0.14 0.38 -0.20 -0.55 8.25 8.03 2oosA1 ILE 152 HA 0.07 0.04 0.55 -0.75 4.18 4.08 2oosA1 ILE 152 HB 0.05 0.04 -0.03 -0.04 1.89 1.91 2oosA1 ILE 152 HG12 0.10 0.39 0.22 -0.04 1.49 2.16 2oosA1 ILE 152 HG13 0.06 -0.05 -0.03 -0.04 1.21 1.15 2oosA1 ILE 152 HG23 0.06 0.02 0.06 -0.04 0.93 1.02 2oosA1 ILE 152 HD13 0.05 -0.07 0.05 -0.04 0.88 0.87 2oosA1 ILE 153 H 0.03 0.49 0.29 -0.55 8.25 8.52 2oosA1 ILE 153 HA 0.03 0.14 0.83 -0.75 4.18 4.43 2oosA1 ILE 153 HB 0.01 -0.11 0.09 -0.04 1.89 1.84 2oosA1 ILE 153 HG12 -0.03 0.04 -0.09 -0.04 1.49 1.37 2oosA1 ILE 153 HG13 0.00 0.09 -0.22 -0.04 1.21 1.05 2oosA1 ILE 153 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.77 2oosA1 ILE 153 HD13 -0.02 -0.03 -0.36 -0.04 0.88 0.43 2oosA1 ASP 154 H 0.02 0.26 0.28 -0.55 8.40 8.42 2oosA1 ASP 154 HA 0.02 0.24 0.82 -0.75 4.63 4.95 2oosA1 ASP 154 HB2 0.01 0.01 0.14 -0.04 2.71 2.83 2oosA1 ASP 154 HB3 0.01 -0.21 0.17 -0.04 2.70 2.64 2oosA1 LYS 155 H 0.01 0.18 0.15 -0.55 8.42 8.21 2oosA1 LYS 155 HA 0.02 0.12 0.53 -0.75 4.32 4.22 2oosA1 LYS 155 HB2 0.01 0.00 0.14 -0.04 1.87 1.99 2oosA1 LYS 155 HB3 0.01 0.00 0.04 -0.04 1.79 1.80 2oosA1 LYS 155 HG2 0.01 0.03 0.11 -0.04 1.46 1.57 2oosA1 LYS 155 HG3 0.01 -0.00 0.06 -0.04 1.46 1.48 2oosA1 LYS 155 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 2oosA1 LYS 155 HD3 0.01 0.00 -0.08 -0.04 1.68 1.57 2oosA1 LYS 155 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 2oosA1 LYS 155 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 2oosA1 ASP 156 H 0.01 -0.07 -0.28 -0.55 8.40 7.52 2oosA1 ASP 156 HA 0.01 0.26 0.84 -0.75 4.63 4.98 2oosA1 ASP 156 HB2 0.01 -0.02 0.02 -0.04 2.71 2.67 2oosA1 ASP 156 HB3 0.01 0.05 0.07 -0.04 2.70 2.78 2oosA1 LYS 157 H 0.01 0.06 -0.13 -0.55 8.42 7.81 2oosA1 LYS 157 HA 0.01 0.24 0.88 -0.75 4.32 4.70 2oosA1 LYS 157 HB2 0.01 -0.24 0.14 -0.04 1.87 1.73 2oosA1 LYS 157 HB3 0.00 0.18 -0.10 -0.04 1.79 1.84 2oosA1 LYS 157 HG2 0.00 0.09 -0.18 -0.04 1.46 1.33 2oosA1 LYS 157 HG3 0.00 -0.09 -0.08 -0.04 1.46 1.25 2oosA1 LYS 157 HD2 -0.00 0.03 0.00 -0.04 1.69 1.68 2oosA1 LYS 157 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.58 2oosA1 LYS 157 HE2 -0.01 0.09 0.06 -0.04 2.99 3.09 2oosA1 LYS 157 HE3 -0.00 0.13 0.03 -0.04 2.99 3.11 2oosA1 LYS 158 H 0.02 0.19 0.16 -0.55 8.42 8.23 2oosA1 LYS 158 HA 0.05 0.11 0.67 -0.75 4.32 4.40 2oosA1 LYS 158 HB2 0.04 -0.03 0.05 -0.04 1.87 1.89 2oosA1 LYS 158 HB3 0.03 0.02 -0.01 -0.04 1.79 1.79 2oosA1 LYS 158 HG2 0.06 -0.01 -0.01 -0.04 1.46 1.46 2oosA1 LYS 158 HG3 0.08 0.08 0.05 -0.04 1.46 1.63 2oosA1 LYS 158 HD2 0.07 0.02 -0.02 -0.04 1.69 1.71 2oosA1 LYS 158 HD3 0.05 -0.03 -0.02 -0.04 1.68 1.64 2oosA1 LYS 158 HE2 0.05 -0.02 -0.00 -0.04 2.99 2.98 2oosA1 LYS 158 HE3 0.11 -0.00 0.01 -0.04 2.99 3.07 2oosA1 MET 159 H 0.05 0.38 0.16 -0.55 8.47 8.52 2oosA1 MET 159 HA -0.04 0.06 0.59 -0.75 4.52 4.37 2oosA1 MET 159 HB2 -0.08 0.12 0.09 -0.04 2.15 2.24 2oosA1 MET 159 HB3 0.03 -0.08 0.11 -0.04 2.03 2.04 2oosA1 MET 159 HG2 -0.12 -0.04 -0.41 -0.04 2.63 2.02 2oosA1 MET 159 HG3 -0.17 0.07 -0.12 -0.04 2.56 2.31 2oosA1 MET 159 HE3 -0.87 0.02 -0.11 -0.04 2.10 1.10 2oosA1 ASN 160 H -0.05 0.21 0.13 -0.55 8.53 8.28 2oosA1 ASN 160 HA -0.01 0.13 0.71 -0.75 4.76 4.82 2oosA1 ASN 160 HB2 -0.03 0.05 0.07 -0.04 2.88 2.94 2oosA1 ASN 160 HB3 -0.06 0.04 0.21 -0.04 2.79 2.94 2oosA1 ASN 160 HD21 -0.03 0.01 -0.04 -0.04 7.03 6.92 2oosA1 ASN 160 HD22 -0.03 0.04 -0.02 -0.04 7.74 7.69 2oosA1 ILE 161 H -0.02 0.28 -0.03 -0.55 8.25 7.93 2oosA1 ILE 161 HA -0.28 0.12 0.85 -0.75 4.18 4.12 2oosA1 ILE 161 HB -0.06 0.01 0.06 -0.04 1.89 1.87 2oosA1 ILE 161 HG12 -0.33 -0.02 -0.16 -0.04 1.49 0.94 2oosA1 ILE 161 HG13 -0.04 0.01 -0.26 -0.04 1.21 0.89 2oosA1 ILE 161 HG23 -0.49 -0.03 -0.21 -0.04 0.93 0.17 2oosA1 ILE 161 HD13 0.34 -0.01 -0.10 -0.04 0.88 1.07 2oosA1 LEU 162 H -0.22 0.42 0.31 -0.55 8.37 8.32 2oosA1 LEU 162 HA -0.13 0.05 0.40 -0.75 4.35 3.92 2oosA1 LEU 162 HB2 -0.22 -0.06 0.05 -0.04 1.64 1.37 2oosA1 LEU 162 HB3 -0.34 -0.01 -0.05 -0.04 1.64 1.19 2oosA1 LEU 162 HG -0.22 -0.01 -0.04 -0.04 1.64 1.32 2oosA1 LEU 162 HD13 -0.77 0.00 -0.15 -0.04 0.93 -0.03 2oosA1 LEU 162 HD23 -0.19 -0.00 -0.00 -0.04 0.89 0.65 2oosA1 ASP 163 H -0.20 0.34 0.23 -0.55 8.40 8.22 2oosA1 ASP 163 HA 0.01 0.14 0.43 -0.75 4.63 4.45 2oosA1 ASP 163 HB2 -0.00 0.07 -0.33 -0.04 2.71 2.40 2oosA1 ASP 163 HB3 0.10 -0.07 -0.16 -0.04 2.70 2.53 2oosA1 MET 164 H 0.12 0.33 0.12 -0.55 8.47 8.48 2oosA1 MET 164 HA 0.17 0.11 0.87 -0.75 4.52 4.93 2oosA1 MET 164 HB2 0.18 0.01 0.06 -0.04 2.15 2.36 2oosA1 MET 164 HB3 0.25 -0.03 -0.06 -0.04 2.03 2.16 2oosA1 MET 164 HG2 0.20 -0.01 -0.11 -0.04 2.63 2.66 2oosA1 MET 164 HG3 -0.04 -0.03 -0.62 -0.04 2.56 1.82 2oosA1 MET 164 HE3 0.29 -0.00 -0.13 -0.04 2.10 2.22 2oosA1 LEU 165 H 0.27 0.77 0.30 -0.55 8.37 9.16 2oosA1 LEU 165 HA 0.14 0.21 0.96 -0.75 4.35 4.90 2oosA1 LEU 165 HB2 0.25 -0.04 0.01 -0.04 1.64 1.81 2oosA1 LEU 165 HB3 0.14 0.13 0.03 -0.04 1.64 1.90 2oosA1 LEU 165 HG 0.18 -0.15 -0.43 -0.04 1.64 1.20 2oosA1 LEU 165 HD13 0.13 0.01 -0.11 -0.04 0.93 0.91 2oosA1 LEU 165 HD23 0.12 0.04 -0.04 -0.04 0.89 0.97 2oosA1 PRO 166 HA 0.00 0.27 0.69 -0.51 4.44 4.89 2oosA1 PRO 166 HB2 -0.14 -0.06 -0.03 -0.04 2.28 2.02 2oosA1 PRO 166 HB3 -0.62 -0.02 0.10 -0.04 2.02 1.45 2oosA1 PRO 166 HG2 -0.04 0.14 0.08 -0.04 2.03 2.16 2oosA1 PRO 166 HG3 -0.42 0.02 0.10 -0.04 2.03 1.69 2oosA1 PRO 166 HD2 -0.09 0.16 0.28 -0.04 3.68 3.98 2oosA1 PRO 166 HD3 -0.79 0.14 0.17 -0.04 3.65 3.14 2oosA1 PHE 167 H 0.25 0.63 0.13 -0.55 8.34 8.80 2oosA1 PHE 167 HA 0.26 0.31 0.72 -0.75 4.62 5.16 2oosA1 PHE 167 HB2 0.33 0.19 -0.27 -0.04 3.15 3.35 2oosA1 PHE 167 HB3 0.22 -0.22 -0.16 -0.04 3.06 2.87 2oosA1 PHE 167 HD2 0.22 0.00 -0.23 -0.04 7.28 7.23 2oosA1 PHE 167 HE2 0.18 0.00 -0.13 -0.04 7.38 7.39 2oosA1 PHE 167 HZ 0.16 0.04 -0.10 -0.04 7.32 7.37 2oosA1 ASP 168 H -0.07 0.84 0.18 -0.55 8.40 8.80 2oosA1 ASP 168 HA 0.18 0.07 0.91 -0.75 4.63 5.04 2oosA1 ASP 168 HB2 0.33 0.05 -0.04 -0.04 2.71 3.01 2oosA1 ASP 168 HB3 0.50 -0.00 0.09 -0.04 2.70 3.25 2oosA1 ALA 169 H -0.12 0.19 0.05 -0.55 8.40 7.97 2oosA1 ALA 169 HA -0.23 0.14 0.30 -0.75 4.34 3.80 2oosA1 ALA 169 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 2oosA1 SER 170 H -0.19 -0.01 -0.43 -0.55 8.46 7.28 2oosA1 SER 170 HA -0.12 0.27 0.84 -0.75 4.49 4.72 2oosA1 SER 170 HB2 -0.37 0.02 0.08 -0.04 3.95 3.64 2oosA1 SER 170 HB3 -0.21 -0.02 -0.00 -0.04 3.93 3.65 2oosA1 PHE 171 H -0.07 0.42 -0.20 -0.55 8.34 7.94 2oosA1 PHE 171 HA 0.05 0.20 0.93 -0.75 4.62 5.04 2oosA1 PHE 171 HB2 0.05 -0.01 0.03 -0.04 3.15 3.18 2oosA1 PHE 171 HB3 0.01 0.02 -0.09 -0.04 3.06 2.96 2oosA1 PHE 171 HD2 0.14 0.07 -0.14 -0.04 7.28 7.31 2oosA1 PHE 171 HE2 0.03 0.03 -0.04 -0.04 7.38 7.36 2oosA1 PHE 171 HZ -0.07 -0.03 -0.03 -0.04 7.32 7.15 2oosA1 ASP 172 H 0.19 0.18 0.13 -0.55 8.40 8.35 2oosA1 ASP 172 HA 0.14 0.12 0.61 -0.75 4.63 4.75 2oosA1 ASP 172 HB2 0.18 -0.02 0.11 -0.04 2.71 2.95 2oosA1 ASP 172 HB3 0.37 0.06 0.03 -0.04 2.70 3.12 2oosA1 THR 173 H 0.05 0.15 0.10 -0.55 8.28 8.03 2oosA1 THR 173 HA -0.14 0.15 0.80 -0.75 4.39 4.45 2oosA1 THR 173 HB -0.07 0.01 0.13 -0.04 4.32 4.35 2oosA1 THR 173 HG23 -0.05 0.05 -0.19 -0.04 1.22 0.98 2oosA1 ALA 174 H -0.10 0.25 0.13 -0.55 8.40 8.13 2oosA1 ALA 174 HA -0.16 0.05 0.45 -0.75 4.34 3.93 2oosA1 ALA 174 HB3 -0.10 0.05 0.10 -0.04 1.41 1.42 2oosA1 ASN 175 H -0.05 0.05 -0.22 -0.55 8.53 7.76 2oosA1 ASN 175 HA -0.05 0.15 0.36 -0.75 4.76 4.47 2oosA1 ASN 175 HB2 -0.00 -0.07 -0.02 -0.04 2.88 2.74 2oosA1 ASN 175 HB3 -0.01 0.07 -0.01 -0.04 2.79 2.80 2oosA1 ASN 175 HD21 -0.01 0.06 -0.00 -0.04 7.03 7.04 2oosA1 ASN 175 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.67 2oosA1 ASP 176 H -0.03 0.30 -0.44 -0.55 8.40 7.68 2oosA1 ASP 176 HA 0.03 0.18 0.53 -0.75 4.63 4.61 2oosA1 ASP 176 HB2 0.18 -0.04 0.09 -0.04 2.71 2.90 2oosA1 ASP 176 HB3 0.22 0.05 0.15 -0.04 2.70 3.08 2oosA1 ILE 177 H -0.20 0.34 -0.25 -0.55 8.25 7.59 2oosA1 ILE 177 HA -0.89 -0.08 0.38 -0.75 4.18 2.84 2oosA1 ILE 177 HB -0.30 0.02 -0.02 -0.04 1.89 1.54 2oosA1 ILE 177 HG12 -0.20 0.36 0.23 -0.04 1.49 1.84 2oosA1 ILE 177 HG13 -0.16 -0.01 0.13 -0.04 1.21 1.13 2oosA1 ILE 177 HG23 -0.49 -0.02 -0.01 -0.04 0.93 0.36 2oosA1 ILE 177 HD13 -0.13 -0.02 0.01 -0.04 0.88 0.70 2oosA1 ASP 178 H -0.20 0.07 0.26 -0.55 8.40 7.98 2oosA1 ASP 178 HA -0.05 0.21 0.70 -0.75 4.63 4.74 2oosA1 ASP 178 HB2 0.01 -0.01 0.14 -0.04 2.71 2.81 2oosA1 ASP 178 HB3 0.06 0.15 0.16 -0.04 2.70 3.03 2oosA1 GLU 179 H -0.03 0.18 0.16 -0.55 8.60 8.36 2oosA1 GLU 179 HA -0.05 0.13 0.07 -0.75 4.29 3.70 2oosA1 GLU 179 HB2 -0.02 -0.02 0.10 -0.04 2.09 2.11 2oosA1 GLU 179 HB3 -0.02 0.08 0.02 -0.04 1.99 2.02 2oosA1 GLU 179 HG2 -0.03 -0.03 0.11 -0.04 2.34 2.35 2oosA1 GLU 179 HG3 -0.02 0.05 0.03 -0.04 2.34 2.36 2oosA1 GLU 180 H -0.02 0.08 -0.01 -0.55 8.60 8.11 2oosA1 GLU 180 HA -0.01 0.14 0.50 -0.75 4.29 4.17 2oosA1 GLU 180 HB2 -0.00 0.04 0.10 -0.04 2.09 2.19 2oosA1 GLU 180 HB3 -0.00 -0.06 0.05 -0.04 1.99 1.93 2oosA1 GLU 180 HG2 -0.00 -0.01 -0.20 -0.04 2.34 2.09 2oosA1 GLU 180 HG3 0.00 0.05 0.02 -0.04 2.34 2.37 2oosA1 THR 181 H -0.06 0.09 -0.21 -0.55 8.28 7.56 2oosA1 THR 181 HA -0.18 0.03 0.61 -0.75 4.39 4.10 2oosA1 THR 181 HB -0.74 -0.02 0.05 -0.04 4.32 3.57 2oosA1 THR 181 HG23 0.02 -0.02 0.02 -0.04 1.22 1.20 2oosA1 LYS 182 H -0.10 0.55 -0.06 -0.55 8.42 8.26 2oosA1 LYS 182 HA -0.00 0.03 0.31 -0.75 4.32 3.90 2oosA1 LYS 182 HB2 -0.08 -0.02 -0.12 -0.04 1.87 1.61 2oosA1 LYS 182 HB3 -0.04 0.08 0.01 -0.04 1.79 1.80 2oosA1 LYS 182 HG2 -0.01 0.06 -0.03 -0.04 1.46 1.44 2oosA1 LYS 182 HG3 -0.03 -0.03 0.00 -0.04 1.46 1.36 2oosA1 LYS 182 HD2 -0.05 -0.00 -0.06 -0.04 1.69 1.54 2oosA1 LYS 182 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.49 2oosA1 LYS 182 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.87 2oosA1 LYS 182 HE3 -0.01 0.04 -0.05 -0.04 2.99 2.93 2oosA1 ASN 183 H -0.03 0.15 -0.76 -0.55 8.53 7.35 2oosA1 ASN 183 HA 0.01 0.15 0.65 -0.75 4.76 4.83 2oosA1 ASN 183 HB2 -0.00 0.04 0.10 -0.04 2.88 2.98 2oosA1 ASN 183 HB3 0.01 -0.09 0.01 -0.04 2.79 2.68 2oosA1 ASN 183 HD21 -0.00 -0.03 -0.05 -0.04 7.03 6.90 2oosA1 ASN 183 HD22 -0.00 -0.05 -0.04 -0.04 7.74 7.61 2oosA1 ASN 184 H -0.00 0.22 -0.04 -0.55 8.53 8.16 2oosA1 ASN 184 HA 0.04 -0.01 0.51 -0.75 4.76 4.54 2oosA1 ASN 184 HB2 0.02 0.05 0.19 -0.04 2.88 3.10 2oosA1 ASN 184 HB3 0.14 0.10 0.21 -0.04 2.79 3.20 2oosA1 ASN 184 HD21 0.06 0.01 0.04 -0.04 7.03 7.10 2oosA1 ASN 184 HD22 0.06 0.05 0.05 -0.04 7.74 7.85 2oosA1 LYS 185 H 0.03 0.11 0.22 -0.55 8.42 8.23 2oosA1 LYS 185 HA 0.03 0.18 0.34 -0.75 4.32 4.10 2oosA1 LYS 185 HB2 0.01 0.06 0.17 -0.04 1.87 2.06 2oosA1 LYS 185 HB3 0.01 -0.07 0.14 -0.04 1.79 1.83 2oosA1 LYS 185 HG2 -0.00 -0.02 -0.11 -0.04 1.46 1.29 2oosA1 LYS 185 HG3 0.01 0.03 0.08 -0.04 1.46 1.53 2oosA1 LYS 185 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 2oosA1 LYS 185 HD3 0.01 -0.02 0.04 -0.04 1.68 1.66 2oosA1 LYS 185 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2oosA1 LYS 185 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2oosA1 ARG 186 H 0.02 -0.00 -0.22 -0.55 8.46 7.71 2oosA1 ARG 186 HA -0.07 0.14 0.47 -0.75 4.34 4.13 2oosA1 ARG 186 HB2 -0.16 -0.07 0.01 -0.04 1.90 1.64 2oosA1 ARG 186 HB3 -0.29 0.05 -0.09 -0.04 1.80 1.43 2oosA1 ARG 186 HG2 -0.08 -0.04 0.05 -0.04 1.67 1.56 2oosA1 ARG 186 HG3 -0.16 0.11 0.10 -0.04 1.67 1.69 2oosA1 ARG 186 HD2 -0.04 -0.06 -0.11 -0.04 3.22 2.98 2oosA1 ARG 186 HD3 -0.05 0.03 0.01 -0.04 3.22 3.17 2oosA1 TYR 187 H 0.19 0.10 -0.25 -0.55 8.29 7.78 2oosA1 TYR 187 HA -0.19 0.05 0.56 -0.75 4.56 4.23 2oosA1 TYR 187 HB2 -0.05 0.31 0.04 -0.04 3.06 3.32 2oosA1 TYR 187 HB3 -0.06 0.00 -0.05 -0.04 2.98 2.83 2oosA1 TYR 187 HD2 -0.40 -0.01 -0.05 -0.04 7.15 6.65 2oosA1 TYR 187 HE2 -0.12 -0.03 -0.04 -0.04 6.85 6.61 2oosA1 ASN 188 H 0.07 0.29 -0.34 -0.55 8.53 8.00 2oosA1 ASN 188 HA 0.08 0.15 0.35 -0.75 4.76 4.58 2oosA1 ASN 188 HB2 0.04 0.06 0.05 -0.04 2.88 2.99 2oosA1 ASN 188 HB3 0.03 -0.04 -0.09 -0.04 2.79 2.65 2oosA1 ASN 188 HD21 0.02 -0.05 0.06 -0.04 7.03 7.02 2oosA1 ASN 188 HD22 0.04 -0.03 0.12 -0.04 7.74 7.82 2oosA1 MET 189 H 0.02 0.16 -0.26 -0.55 8.47 7.85 2oosA1 MET 189 HA 0.04 0.15 0.64 -0.75 4.52 4.59 2oosA1 MET 189 HB2 0.03 0.01 0.01 -0.04 2.15 2.15 2oosA1 MET 189 HB3 0.04 -0.02 0.15 -0.04 2.03 2.16 2oosA1 MET 189 HG2 0.02 0.06 0.03 -0.04 2.63 2.70 2oosA1 MET 189 HG3 0.03 -0.03 0.02 -0.04 2.56 2.53 2oosA1 MET 189 HE3 0.03 0.01 -0.00 -0.04 2.10 2.10 2oosA1 LEU 190 H 0.06 0.44 -0.48 -0.55 8.37 7.85 2oosA1 LEU 190 HA 0.03 0.15 0.89 -0.75 4.35 4.67 2oosA1 LEU 190 HB2 -0.11 0.02 0.04 -0.04 1.64 1.54 2oosA1 LEU 190 HB3 -0.05 -0.03 0.04 -0.04 1.64 1.56 2oosA1 LEU 190 HG -0.04 -0.03 -0.26 -0.04 1.64 1.27 2oosA1 LEU 190 HD13 -0.25 -0.04 0.02 -0.04 0.93 0.62 2oosA1 LEU 190 HD23 -0.05 0.04 -0.04 -0.04 0.89 0.79 2oosA1 GLN 191 H 0.09 0.27 0.17 -0.55 8.47 8.45 2oosA1 GLN 191 HA 0.09 0.13 0.65 -0.75 4.36 4.47 2oosA1 GLN 191 HB2 -0.03 -0.11 0.12 -0.04 2.15 2.08 2oosA1 GLN 191 HB3 0.03 0.14 -0.09 -0.04 2.02 2.06 2oosA1 GLN 191 HG2 0.02 0.01 -0.12 -0.04 2.40 2.27 2oosA1 GLN 191 HG3 -0.00 0.00 -0.07 -0.04 2.39 2.28 2oosA1 GLN 191 HE21 0.03 0.04 -0.03 -0.04 6.97 6.97 2oosA1 GLN 191 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 2oosA1 ASN 192 H -0.21 0.12 0.12 -0.55 8.53 8.01 2oosA1 ASN 192 HA -0.19 -0.10 0.34 -0.75 4.76 4.05 2oosA1 ASN 192 HB2 -0.02 0.21 -0.16 -0.04 2.88 2.87 2oosA1 ASN 192 HB3 -0.04 0.05 0.13 -0.04 2.79 2.88 2oosA1 ASN 192 HD21 -0.04 0.02 -0.04 -0.04 7.03 6.94 2oosA1 ASN 192 HD22 -0.02 0.08 -0.08 -0.04 7.74 7.67 2oosA1 TYR 193 H -0.77 -0.01 -0.17 -0.55 8.29 6.79 2oosA1 TYR 193 HA 0.08 0.50 0.79 -0.75 4.56 5.17 2oosA1 TYR 193 HB2 0.07 -0.18 -0.29 -0.04 3.06 2.62 2oosA1 TYR 193 HB3 -0.00 0.16 -0.29 -0.04 2.98 2.81 2oosA1 TYR 193 HD2 0.10 -0.00 -0.46 -0.04 7.15 6.75 2oosA1 TYR 193 HE2 0.08 0.17 -0.17 -0.04 6.85 6.89 2oosA1 THR 194 H -0.21 -0.06 -0.14 -0.55 8.28 7.33 2oosA1 THR 194 HA 0.13 0.22 0.57 -0.75 4.39 4.56 2oosA1 THR 194 HB 0.03 0.06 -0.50 -0.04 4.32 3.87 2oosA1 THR 194 HG23 -0.17 0.02 -0.22 -0.04 1.22 0.81 2oosA1 ILE 195 H 0.03 0.64 0.21 -0.55 8.25 8.57 2oosA1 ILE 195 HA 0.34 0.06 0.24 -0.75 4.18 4.07 2oosA1 ILE 195 HB 0.15 0.01 0.16 -0.04 1.89 2.16 2oosA1 ILE 195 HG12 0.16 -0.04 -0.07 -0.04 1.49 1.50 2oosA1 ILE 195 HG13 -0.03 0.15 0.07 -0.04 1.21 1.36 2oosA1 ILE 195 HG23 0.55 0.00 -0.23 -0.04 0.93 1.21 2oosA1 ILE 195 HD13 0.20 -0.02 -0.06 -0.04 0.88 0.96 2oosA1 GLU 196 H -0.30 0.59 0.08 -0.55 8.60 8.43 2oosA1 GLU 196 HA -0.39 0.14 0.49 -0.75 4.29 3.78 2oosA1 GLU 196 HB2 -1.19 0.09 0.14 -0.04 2.09 1.08 2oosA1 GLU 196 HB3 -0.35 -0.21 0.14 -0.04 1.99 1.54 2oosA1 GLU 196 HG2 -0.19 -0.01 -0.15 -0.04 2.34 1.95 2oosA1 GLU 196 HG3 -0.25 0.10 0.05 -0.04 2.34 2.20 2oosA1 ASP 197 H -0.12 -0.04 -0.36 -0.55 8.40 7.33 2oosA1 ASP 197 HA -0.10 0.06 0.42 -0.75 4.63 4.26 2oosA1 ASP 197 HB2 -0.09 -0.02 -0.22 -0.04 2.71 2.35 2oosA1 ASP 197 HB3 -0.08 0.11 -0.03 -0.04 2.70 2.66 2oosA1 VAL 198 H 0.06 0.49 -0.30 -0.55 8.24 7.94 2oosA1 VAL 198 HA 0.01 0.15 0.72 -0.75 4.13 4.26 2oosA1 VAL 198 HB 0.14 0.06 0.07 -0.04 2.12 2.35 2oosA1 VAL 198 HG13 0.40 0.04 -0.04 -0.04 0.97 1.34 2oosA1 VAL 198 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.74 2oosA1 ALA 199 H -0.18 0.42 -0.14 -0.55 8.40 7.95 2oosA1 ALA 199 HA -0.81 0.06 0.46 -0.75 4.34 3.29 2oosA1 ALA 199 HB3 -0.82 0.03 -0.00 -0.04 1.41 0.58 2oosA1 ASN 200 H -0.15 0.41 -0.23 -0.55 8.53 8.02 2oosA1 ASN 200 HA -0.04 0.06 0.34 -0.75 4.76 4.36 2oosA1 ASN 200 HB2 -0.07 0.06 0.17 -0.04 2.88 3.00 2oosA1 ASN 200 HB3 -0.04 -0.03 0.00 -0.04 2.79 2.68 2oosA1 ASN 200 HD21 -0.06 -0.06 -0.05 -0.04 7.03 6.82 2oosA1 ASN 200 HD22 -0.07 -0.08 -0.04 -0.04 7.74 7.51 2oosA1 LEU 201 H -0.06 0.53 -0.08 -0.55 8.37 8.21 2oosA1 LEU 201 HA -0.05 -0.02 0.37 -0.75 4.35 3.90 2oosA1 LEU 201 HB2 -0.02 0.09 0.21 -0.04 1.64 1.88 2oosA1 LEU 201 HB3 -0.00 -0.02 -0.08 -0.04 1.64 1.50 2oosA1 LEU 201 HG -0.03 0.00 0.08 -0.04 1.64 1.65 2oosA1 LEU 201 HD13 0.03 -0.00 0.02 -0.04 0.93 0.94 2oosA1 LEU 201 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.81 2oosA1 ILE 202 H -0.05 0.61 -0.14 -0.55 8.25 8.12 2oosA1 ILE 202 HA 0.12 -0.02 0.39 -0.75 4.18 3.92 2oosA1 ILE 202 HB -0.05 0.09 0.11 -0.04 1.89 2.00 2oosA1 ILE 202 HG12 0.10 -0.07 -0.06 -0.04 1.49 1.42 2oosA1 ILE 202 HG13 -0.06 0.15 0.05 -0.04 1.21 1.31 2oosA1 ILE 202 HG23 0.17 0.02 -0.20 -0.04 0.93 0.89 2oosA1 ILE 202 HD13 -0.33 -0.04 -0.13 -0.04 0.88 0.35 2oosA1 HIS 203 H 0.04 0.56 -0.12 -0.55 8.41 8.34 2oosA1 HIS 203 HA -0.02 0.28 0.48 -0.75 4.63 4.60 2oosA1 HIS 203 HB2 -0.10 0.07 0.11 -0.04 3.26 3.29 2oosA1 HIS 203 HB3 -0.09 0.03 0.14 -0.04 3.20 3.24 2oosA1 HIS 203 HD2 -0.05 -0.07 -0.08 -0.04 6.97 6.73 2oosA1 HIS 203 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 2oosA1 GLN 204 H -0.05 0.56 -0.15 -0.55 8.47 8.29 2oosA1 GLN 204 HA -0.20 -0.02 0.40 -0.75 4.36 3.78 2oosA1 GLN 204 HB2 -0.07 0.08 0.13 -0.04 2.15 2.25 2oosA1 GLN 204 HB3 -0.11 0.06 0.14 -0.04 2.02 2.08 2oosA1 GLN 204 HG2 -0.11 0.01 -0.05 -0.04 2.40 2.22 2oosA1 GLN 204 HG3 -0.08 -0.05 0.03 -0.04 2.39 2.25 2oosA1 GLN 204 HE21 -0.04 -0.06 -0.02 -0.04 6.97 6.81 2oosA1 GLN 204 HE22 -0.05 -0.01 -0.01 -0.04 7.69 7.58 2oosA1 LYS 205 H -0.23 0.57 -0.08 -0.55 8.42 8.13 2oosA1 LYS 205 HA -0.34 0.03 0.52 -0.75 4.32 3.77 2oosA1 LYS 205 HB2 -1.04 0.04 0.09 -0.04 1.87 0.92 2oosA1 LYS 205 HB3 -1.20 -0.06 0.01 -0.04 1.79 0.50 2oosA1 LYS 205 HG2 -0.24 -0.07 -0.01 -0.04 1.46 1.10 2oosA1 LYS 205 HG3 -0.22 0.20 0.09 -0.04 1.46 1.49 2oosA1 LYS 205 HD2 -0.07 -0.02 -0.08 -0.04 1.69 1.48 2oosA1 LYS 205 HD3 -0.16 -0.01 -0.02 -0.04 1.68 1.44 2oosA1 LYS 205 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.85 2oosA1 LYS 205 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.86 2oosA1 TYR 206 H -0.15 0.67 0.02 -0.55 8.29 8.28 2oosA1 TYR 206 HA -0.02 0.13 0.85 -0.75 4.56 4.77 2oosA1 TYR 206 HB2 0.01 0.10 -0.07 -0.04 3.06 3.06 2oosA1 TYR 206 HB3 0.00 -0.05 0.00 -0.04 2.98 2.89 2oosA1 TYR 206 HD2 0.00 0.04 -0.07 -0.04 7.15 7.08 2oosA1 TYR 206 HE2 0.01 -0.05 -0.09 -0.04 6.85 6.68 2oosA1 GLY 207 H -0.07 0.33 0.02 -0.55 8.43 8.17 2oosA1 GLY 207 HA2 -0.11 0.05 0.39 -0.51 4.01 3.82 2oosA1 GLY 207 HA3 0.02 0.04 0.71 -0.51 4.01 4.27 2oosA1 LYS 208 H 0.09 0.05 0.19 -0.55 8.42 8.20 2oosA1 LYS 208 HA 0.14 0.20 0.47 -0.75 4.32 4.37 2oosA1 LYS 208 HB2 0.07 -0.08 0.09 -0.04 1.87 1.92 2oosA1 LYS 208 HB3 0.06 0.07 -0.12 -0.04 1.79 1.76 2oosA1 LYS 208 HG2 0.09 0.03 -0.09 -0.04 1.46 1.45 2oosA1 LYS 208 HG3 0.17 -0.11 0.01 -0.04 1.46 1.48 2oosA1 LYS 208 HD2 0.05 -0.07 -0.07 -0.04 1.69 1.56 2oosA1 LYS 208 HD3 0.03 0.16 -0.36 -0.04 1.68 1.48 2oosA1 LYS 208 HE2 0.08 -0.10 -0.01 -0.04 2.99 2.92 2oosA1 LYS 208 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2oosA1 ILE 209 H 0.08 0.57 0.42 -0.55 8.25 8.77 2oosA1 ILE 209 HA 0.06 0.15 0.90 -0.75 4.18 4.54 2oosA1 ILE 209 HB 0.09 0.05 0.18 -0.04 1.89 2.17 2oosA1 ILE 209 HG12 0.14 0.15 0.03 -0.04 1.49 1.77 2oosA1 ILE 209 HG13 0.12 -0.04 -0.20 -0.04 1.21 1.05 2oosA1 ILE 209 HG23 0.11 0.02 -0.19 -0.04 0.93 0.83 2oosA1 ILE 209 HD13 0.28 -0.04 -0.03 -0.04 0.88 1.05 2oosA1 ASN 210 H 0.04 0.36 0.42 -0.55 8.53 8.80 2oosA1 ASN 210 HA 0.03 0.20 1.01 -0.75 4.76 5.24 2oosA1 ASN 210 HB2 0.01 0.07 0.23 -0.04 2.88 3.15 2oosA1 ASN 210 HB3 0.02 0.04 -0.08 -0.04 2.79 2.73 2oosA1 ASN 210 HD21 0.00 -0.05 0.02 -0.04 7.03 6.96 2oosA1 ASN 210 HD22 0.01 0.06 0.01 -0.04 7.74 7.77 2oosA1 MET 211 H 0.04 0.29 0.40 -0.55 8.47 8.65 2oosA1 MET 211 HA -0.00 0.40 0.93 -0.75 4.52 5.10 2oosA1 MET 211 HB2 -0.01 -0.11 0.01 -0.04 2.15 2.00 2oosA1 MET 211 HB3 -0.02 -0.05 0.01 -0.04 2.03 1.93 2oosA1 MET 211 HG2 -0.02 0.21 0.10 -0.04 2.63 2.88 2oosA1 MET 211 HG3 -0.01 -0.02 -0.45 -0.04 2.56 2.03 2oosA1 MET 211 HE3 -0.01 0.03 -0.10 -0.04 2.10 1.98 2oosA1 LEU 212 H -0.02 0.55 0.37 -0.55 8.37 8.72 2oosA1 LEU 212 HA -0.03 0.15 1.05 -0.75 4.35 4.76 2oosA1 LEU 212 HB2 0.01 0.06 -0.20 -0.04 1.64 1.46 2oosA1 LEU 212 HB3 -0.03 0.02 0.10 -0.04 1.64 1.69 2oosA1 LEU 212 HG -0.10 -0.08 -0.22 -0.04 1.64 1.20 2oosA1 LEU 212 HD13 -0.26 0.02 0.01 -0.04 0.93 0.66 2oosA1 LEU 212 HD23 -0.04 -0.00 -0.20 -0.04 0.89 0.61 2oosA1 VAL 213 H -0.17 0.86 0.39 -0.55 8.24 8.78 2oosA1 VAL 213 HA -0.07 0.26 1.09 -0.75 4.13 4.66 2oosA1 VAL 213 HB -0.16 -0.07 0.16 -0.04 2.12 2.01 2oosA1 VAL 213 HG13 -0.08 -0.03 -0.29 -0.04 0.97 0.52 2oosA1 VAL 213 HG23 -0.06 0.01 -0.23 -0.04 0.95 0.62 2oosA1 HIS 214 H 0.02 0.80 0.37 -0.55 8.41 9.06 2oosA1 HIS 214 HA -0.14 0.07 0.91 -0.75 4.63 4.71 2oosA1 HIS 214 HB2 -0.08 0.05 0.10 -0.04 3.26 3.29 2oosA1 HIS 214 HB3 -0.06 -0.00 0.35 -0.04 3.20 3.44 2oosA1 HIS 214 HD2 0.01 0.05 -0.20 -0.04 6.97 6.79 2oosA1 HIS 214 HE1 -0.02 0.26 0.15 -0.04 7.75 8.10 2oosA1 SER 215 H -0.29 0.68 0.18 -0.55 8.46 8.49 2oosA1 SER 215 HA -0.01 0.12 0.97 -0.75 4.49 4.82 2oosA1 SER 215 HB2 -0.07 0.02 -0.25 -0.04 3.95 3.61 2oosA1 SER 215 HB3 -0.12 0.09 0.07 -0.04 3.93 3.93 2oosA1 LEU 216 H -0.17 0.34 0.08 -0.55 8.37 8.07 2oosA1 LEU 216 HA -0.12 0.09 0.99 -0.75 4.35 4.56 2oosA1 LEU 216 HB2 -0.18 -0.05 0.00 -0.04 1.64 1.37 2oosA1 LEU 216 HB3 -0.19 0.04 -0.28 -0.04 1.64 1.17 2oosA1 LEU 216 HG -0.90 -0.01 -0.01 -0.04 1.64 0.69 2oosA1 LEU 216 HD13 -0.09 -0.01 -0.24 -0.04 0.93 0.55 2oosA1 LEU 216 HD23 -0.09 0.02 -0.18 -0.04 0.89 0.60 2oosA1 ALA 217 H -0.13 0.29 0.22 -0.55 8.40 8.22 2oosA1 ALA 217 HA -0.04 0.17 0.51 -0.75 4.34 4.22 2oosA1 ALA 217 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.32 2oosA1 ASN 218 H -0.11 0.37 0.10 -0.55 8.53 8.34 2oosA1 ASN 218 HA -0.16 0.09 0.16 -0.75 4.76 4.09 2oosA1 ASN 218 HB2 -0.34 0.04 -0.12 -0.04 2.88 2.41 2oosA1 ASN 218 HB3 -0.20 -0.02 -0.10 -0.04 2.79 2.44 2oosA1 ASN 218 HD21 -0.44 0.02 -0.01 -0.04 7.03 6.56 2oosA1 ASN 218 HD22 -0.79 -0.02 -0.01 -0.04 7.74 6.87 2oosA1 ALA 219 H -0.11 0.28 -0.11 -0.55 8.40 7.92 2oosA1 ALA 219 HA -0.08 0.09 0.52 -0.75 4.34 4.12 2oosA1 ALA 219 HB3 -0.12 0.06 -0.05 -0.04 1.41 1.26 2oosA1 LYS 220 H -0.04 0.21 0.10 -0.55 8.42 8.14 2oosA1 LYS 220 HA -0.01 0.12 0.44 -0.75 4.32 4.12 2oosA1 LYS 220 HB2 0.02 0.07 0.12 -0.04 1.87 2.03 2oosA1 LYS 220 HB3 0.01 0.02 0.11 -0.04 1.79 1.89 2oosA1 LYS 220 HG2 -0.01 -0.03 0.17 -0.04 1.46 1.54 2oosA1 LYS 220 HG3 0.01 -0.01 -0.08 -0.04 1.46 1.34 2oosA1 LYS 220 HD2 0.01 0.03 -0.01 -0.04 1.69 1.69 2oosA1 LYS 220 HD3 0.01 0.08 -0.11 -0.04 1.68 1.62 2oosA1 LYS 220 HE2 0.02 0.06 -0.04 -0.04 2.99 2.99 2oosA1 LYS 220 HE3 0.02 0.01 -0.09 -0.04 2.99 2.88 2oosA1 GLU 221 H -0.02 0.08 -0.36 -0.55 8.60 7.75 2oosA1 GLU 221 HA 0.00 0.27 0.85 -0.75 4.29 4.66 2oosA1 GLU 221 HB2 0.01 -0.00 0.09 -0.04 2.09 2.15 2oosA1 GLU 221 HB3 0.01 0.04 0.20 -0.04 1.99 2.20 2oosA1 GLU 221 HG2 0.01 0.17 -0.08 -0.04 2.34 2.40 2oosA1 GLU 221 HG3 0.01 -0.09 -0.12 -0.04 2.34 2.10 2oosA1 VAL 222 H -0.04 0.45 -0.25 -0.55 8.24 7.85 2oosA1 VAL 222 HA -0.09 0.00 -0.21 -0.75 4.13 3.07 2oosA1 VAL 222 HB -0.11 0.01 0.06 -0.04 2.12 2.04 2oosA1 VAL 222 HG13 -0.03 0.04 -0.10 -0.04 0.97 0.84 2oosA1 VAL 222 HG23 -0.18 0.02 -0.02 -0.04 0.95 0.73 2oosA1 GLN 223 H -0.01 0.05 -0.46 -0.55 8.47 7.50 2oosA1 GLN 223 HA 0.03 0.16 0.55 -0.75 4.36 4.34 2oosA1 GLN 223 HB2 0.06 0.06 0.13 -0.04 2.15 2.35 2oosA1 GLN 223 HB3 0.03 0.06 0.06 -0.04 2.02 2.14 2oosA1 GLN 223 HG2 0.03 -0.00 -0.28 -0.04 2.40 2.11 2oosA1 GLN 223 HG3 0.03 0.03 -0.02 -0.04 2.39 2.40 2oosA1 GLN 223 HE21 0.01 0.05 0.09 -0.04 6.97 7.08 2oosA1 GLN 223 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 2oosA1 LYS 224 H -0.00 0.53 -0.19 -0.55 8.42 8.20 2oosA1 LYS 224 HA 0.02 0.15 0.82 -0.75 4.32 4.55 2oosA1 LYS 224 HB2 0.01 -0.06 -0.01 -0.04 1.87 1.77 2oosA1 LYS 224 HB3 0.01 0.03 -0.06 -0.04 1.79 1.73 2oosA1 LYS 224 HG2 0.02 0.03 -0.12 -0.04 1.46 1.35 2oosA1 LYS 224 HG3 0.01 -0.07 0.04 -0.04 1.46 1.40 2oosA1 LYS 224 HD2 0.01 -0.06 0.06 -0.04 1.69 1.66 2oosA1 LYS 224 HD3 0.01 0.08 0.02 -0.04 1.68 1.75 2oosA1 LYS 224 HE2 0.02 0.03 0.00 -0.04 2.99 2.99 2oosA1 LYS 224 HE3 0.01 -0.06 0.03 -0.04 2.99 2.93 2oosA1 ASP 225 H 0.02 0.17 0.12 -0.55 8.40 8.16 2oosA1 ASP 225 HA -0.00 0.12 0.69 -0.75 4.63 4.68 2oosA1 ASP 225 HB2 0.01 -0.06 0.18 -0.04 2.71 2.80 2oosA1 ASP 225 HB3 0.01 0.10 0.12 -0.04 2.70 2.89 2oosA1 LEU 226 H 0.01 0.20 0.15 -0.55 8.37 8.19 2oosA1 LEU 226 HA 0.04 -0.03 0.32 -0.75 4.35 3.93 2oosA1 LEU 226 HB2 0.03 0.01 0.18 -0.04 1.64 1.82 2oosA1 LEU 226 HB3 0.03 0.10 0.04 -0.04 1.64 1.76 2oosA1 LEU 226 HG 0.08 -0.04 0.04 -0.04 1.64 1.68 2oosA1 LEU 226 HD13 0.06 0.04 -0.04 -0.04 0.93 0.95 2oosA1 LEU 226 HD23 0.18 -0.03 0.03 -0.04 0.89 1.03 2oosA1 LEU 227 H 0.01 0.04 -0.17 -0.55 8.37 7.71 2oosA1 LEU 227 HA -0.01 0.12 0.34 -0.75 4.35 4.04 2oosA1 LEU 227 HB2 0.00 -0.07 0.08 -0.04 1.64 1.61 2oosA1 LEU 227 HB3 0.00 0.04 -0.06 -0.04 1.64 1.58 2oosA1 LEU 227 HG -0.00 -0.00 0.02 -0.04 1.64 1.61 2oosA1 LEU 227 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 2oosA1 LEU 227 HD23 -0.01 0.01 0.05 -0.04 0.89 0.90 2oosA1 ASN 228 H 0.01 0.15 -0.50 -0.55 8.53 7.65 2oosA1 ASN 228 HA -0.00 0.22 0.77 -0.75 4.76 5.00 2oosA1 ASN 228 HB2 0.01 -0.06 0.04 -0.04 2.88 2.83 2oosA1 ASN 228 HB3 0.01 -0.00 0.15 -0.04 2.79 2.90 2oosA1 ASN 228 HD21 0.00 0.01 -0.09 -0.04 7.03 6.92 2oosA1 ASN 228 HD22 0.00 0.06 -0.03 -0.04 7.74 7.73 2oosA1 THR 229 H 0.01 0.41 -0.31 -0.55 8.28 7.84 2oosA1 THR 229 HA 0.02 0.02 0.73 -0.75 4.39 4.41 2oosA1 THR 229 HB 0.06 0.15 0.06 -0.04 4.32 4.55 2oosA1 THR 229 HG23 0.10 0.03 -0.21 -0.04 1.22 1.10 2oosA1 SER 230 H 0.03 0.04 0.17 -0.55 8.46 8.15 2oosA1 SER 230 HA 0.00 0.26 0.52 -0.75 4.49 4.52 2oosA1 SER 230 HB2 0.01 -0.01 0.16 -0.04 3.95 4.07 2oosA1 SER 230 HB3 0.01 0.17 0.12 -0.04 3.93 4.19 2oosA1 ARG 231 H 0.00 0.22 0.18 -0.55 8.46 8.31 2oosA1 ARG 231 HA 0.02 0.14 0.43 -0.75 4.34 4.18 2oosA1 ARG 231 HB2 -0.01 0.09 0.16 -0.04 1.90 2.10 2oosA1 ARG 231 HB3 0.01 -0.04 0.14 -0.04 1.80 1.86 2oosA1 ARG 231 HG2 0.03 -0.03 -0.13 -0.04 1.67 1.51 2oosA1 ARG 231 HG3 0.01 0.03 0.06 -0.04 1.67 1.72 2oosA1 ARG 231 HD2 0.00 -0.00 0.00 -0.04 3.22 3.19 2oosA1 ARG 231 HD3 0.01 0.04 -0.00 -0.04 3.22 3.22 2oosA1 LYS 232 H 0.03 0.13 -0.02 -0.55 8.42 8.00 2oosA1 LYS 232 HA 0.03 0.11 0.48 -0.75 4.32 4.19 2oosA1 LYS 232 HB2 0.02 0.07 0.10 -0.04 1.87 2.02 2oosA1 LYS 232 HB3 0.02 -0.04 0.05 -0.04 1.79 1.78 2oosA1 LYS 232 HG2 0.02 -0.04 -0.26 -0.04 1.46 1.15 2oosA1 LYS 232 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 2oosA1 LYS 232 HD2 0.02 0.04 -0.00 -0.04 1.69 1.71 2oosA1 LYS 232 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 2oosA1 LYS 232 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.92 2oosA1 LYS 232 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 2oosA1 GLY 233 H 0.04 0.04 -0.30 -0.55 8.43 7.67 2oosA1 GLY 233 HA2 0.02 -0.02 0.46 -0.51 4.01 3.96 2oosA1 GLY 233 HA3 0.04 0.03 0.30 -0.51 4.01 3.86 2oosA1 TYR 234 H 0.16 0.72 -0.10 -0.55 8.29 8.53 2oosA1 TYR 234 HA -0.02 0.10 0.39 -0.75 4.56 4.28 2oosA1 TYR 234 HB2 -0.01 0.07 0.00 -0.04 3.06 3.08 2oosA1 TYR 234 HB3 -0.01 0.07 0.17 -0.04 2.98 3.18 2oosA1 TYR 234 HD2 -0.01 -0.02 -0.09 -0.04 7.15 6.99 2oosA1 TYR 234 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.77 2oosA1 LEU 235 H 0.16 0.72 0.01 -0.55 8.37 8.71 2oosA1 LEU 235 HA 0.00 0.02 0.52 -0.75 4.35 4.14 2oosA1 LEU 235 HB2 0.05 0.04 0.12 -0.04 1.64 1.82 2oosA1 LEU 235 HB3 0.03 -0.03 0.06 -0.04 1.64 1.66 2oosA1 LEU 235 HG 0.17 0.14 0.12 -0.04 1.64 2.02 2oosA1 LEU 235 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 2oosA1 LEU 235 HD23 0.15 -0.01 -0.00 -0.04 0.89 0.99 2oosA1 ASP 236 H 0.01 0.55 -0.16 -0.55 8.40 8.25 2oosA1 ASP 236 HA -0.03 0.03 0.61 -0.75 4.63 4.49 2oosA1 ASP 236 HB2 -0.01 0.11 0.18 -0.04 2.71 2.96 2oosA1 ASP 236 HB3 -0.02 0.07 0.24 -0.04 2.70 2.95 2oosA1 ALA 237 H -0.07 0.55 -0.00 -0.55 8.40 8.33 2oosA1 ALA 237 HA -0.09 0.25 0.69 -0.75 4.34 4.43 2oosA1 ALA 237 HB3 -0.15 0.02 0.04 -0.04 1.41 1.28 2oosA1 LEU 238 H -0.17 0.50 -0.07 -0.55 8.37 8.08 2oosA1 LEU 238 HA -0.10 0.02 0.53 -0.75 4.35 4.05 2oosA1 LEU 238 HB2 -0.14 0.07 0.18 -0.04 1.64 1.72 2oosA1 LEU 238 HB3 -0.04 -0.02 0.01 -0.04 1.64 1.55 2oosA1 LEU 238 HG -0.18 -0.07 0.06 -0.04 1.64 1.41 2oosA1 LEU 238 HD13 -0.68 0.00 -0.05 -0.04 0.93 0.16 2oosA1 LEU 238 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 2oosA1 SER 239 H -0.03 0.64 -0.08 -0.55 8.46 8.45 2oosA1 SER 239 HA 0.08 -0.02 0.50 -0.75 4.49 4.30 2oosA1 SER 239 HB2 -0.02 0.08 0.18 -0.04 3.95 4.14 2oosA1 SER 239 HB3 -0.02 0.03 0.25 -0.04 3.93 4.14 2oosA1 LYS 240 H -0.03 0.67 -0.01 -0.55 8.42 8.49 2oosA1 LYS 240 HA -0.01 0.12 0.35 -0.75 4.32 4.03 2oosA1 LYS 240 HB2 -0.09 0.15 0.06 -0.04 1.87 1.95 2oosA1 LYS 240 HB3 -0.12 -0.10 -0.07 -0.04 1.79 1.46 2oosA1 LYS 240 HG2 -0.08 0.20 0.02 -0.04 1.46 1.57 2oosA1 LYS 240 HG3 -0.13 -0.10 -0.08 -0.04 1.46 1.11 2oosA1 LYS 240 HD2 -0.12 -0.12 -0.13 -0.04 1.69 1.28 2oosA1 LYS 240 HD3 -0.06 0.03 -0.27 -0.04 1.68 1.34 2oosA1 LYS 240 HE2 -0.14 0.02 0.00 -0.04 2.99 2.83 2oosA1 LYS 240 HE3 -0.06 0.03 0.03 -0.04 2.99 2.95 2oosA1 SER 241 H -0.02 0.48 -0.08 -0.55 8.46 8.30 2oosA1 SER 241 HA 0.08 0.22 0.89 -0.75 4.49 4.93 2oosA1 SER 241 HB2 -0.03 0.06 0.07 -0.04 3.95 4.00 2oosA1 SER 241 HB3 0.02 0.00 0.16 -0.04 3.93 4.07 2oosA1 SER 242 H 0.03 0.28 -0.05 -0.55 8.46 8.17 2oosA1 SER 242 HA -0.06 0.23 1.01 -0.75 4.49 4.92 2oosA1 SER 242 HB2 0.01 0.07 0.26 -0.04 3.95 4.25 2oosA1 SER 242 HB3 -0.01 -0.03 0.02 -0.04 3.93 3.86 2oosA1 TYR 243 H 0.13 0.67 0.30 -0.55 8.29 8.84 2oosA1 TYR 243 HA 0.00 0.04 0.42 -0.75 4.56 4.26 2oosA1 TYR 243 HB2 0.00 -0.01 0.10 -0.04 3.06 3.12 2oosA1 TYR 243 HB3 0.01 0.14 0.20 -0.04 2.98 3.29 2oosA1 TYR 243 HD2 0.03 0.06 -0.08 -0.04 7.15 7.12 2oosA1 TYR 243 HE2 0.06 0.01 -0.05 -0.04 6.85 6.83 2oosA1 SER 244 H 0.11 0.30 -0.23 -0.55 8.46 8.10 2oosA1 SER 244 HA 0.08 0.02 0.40 -0.75 4.49 4.24 2oosA1 SER 244 HB2 0.22 -0.11 0.02 -0.04 3.95 4.04 2oosA1 SER 244 HB3 0.12 0.14 0.10 -0.04 3.93 4.25 2oosA1 LEU 245 H -0.11 0.31 -0.55 -0.55 8.37 7.48 2oosA1 LEU 245 HA -0.05 0.05 0.48 -0.75 4.35 4.07 2oosA1 LEU 245 HB2 -0.76 -0.01 0.05 -0.04 1.64 0.88 2oosA1 LEU 245 HB3 -0.25 0.21 0.10 -0.04 1.64 1.65 2oosA1 LEU 245 HG -0.14 -0.00 -0.44 -0.04 1.64 1.02 2oosA1 LEU 245 HD13 -0.15 -0.01 -0.05 -0.04 0.93 0.68 2oosA1 LEU 245 HD23 -0.16 -0.00 -0.10 -0.04 0.89 0.59 2oosA1 ILE 246 H -0.25 0.28 -0.06 -0.55 8.25 7.68 2oosA1 ILE 246 HA -0.13 0.07 0.39 -0.75 4.18 3.77 2oosA1 ILE 246 HB -0.60 0.06 0.15 -0.04 1.89 1.46 2oosA1 ILE 246 HG12 -0.05 0.02 -0.00 -0.04 1.49 1.42 2oosA1 ILE 246 HG13 -0.12 0.02 0.02 -0.04 1.21 1.09 2oosA1 ILE 246 HG23 -0.12 -0.01 -0.17 -0.04 0.93 0.60 2oosA1 ILE 246 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.83 2oosA1 SER 247 H -0.51 0.59 -0.09 -0.55 8.46 7.90 2oosA1 SER 247 HA -0.09 0.02 0.48 -0.75 4.49 4.15 2oosA1 SER 247 HB2 -0.16 -0.00 0.02 -0.04 3.95 3.77 2oosA1 SER 247 HB3 0.04 0.08 0.06 -0.04 3.93 4.08 2oosA1 LEU 248 H 0.10 0.64 -0.13 -0.55 8.37 8.43 2oosA1 LEU 248 HA 0.40 -0.04 0.42 -0.75 4.35 4.37 2oosA1 LEU 248 HB2 0.16 0.33 0.25 -0.04 1.64 2.33 2oosA1 LEU 248 HB3 0.06 0.08 -0.05 -0.04 1.64 1.70 2oosA1 LEU 248 HG 0.23 -0.05 -0.02 -0.04 1.64 1.77 2oosA1 LEU 248 HD13 -0.05 0.01 -0.14 -0.04 0.93 0.71 2oosA1 LEU 248 HD23 -0.24 -0.02 -0.05 -0.04 0.89 0.54 2oosA1 CYS 249 H 0.01 0.52 -0.22 -0.55 8.50 8.26 2oosA1 CYS 249 HA 0.04 0.05 0.40 -0.75 4.58 4.31 2oosA1 CYS 249 HB2 -0.04 0.08 0.09 -0.04 2.97 3.05 2oosA1 CYS 249 HB3 -0.04 -0.00 -0.08 -0.04 2.97 2.81 2oosA1 LYS 250 H -0.07 0.53 -0.17 -0.55 8.42 8.16 2oosA1 LYS 250 HA -0.15 0.03 0.35 -0.75 4.32 3.80 2oosA1 LYS 250 HB2 -0.17 0.03 0.10 -0.04 1.87 1.79 2oosA1 LYS 250 HB3 -0.38 0.02 0.18 -0.04 1.79 1.57 2oosA1 LYS 250 HG2 -0.38 0.03 -0.11 -0.04 1.46 0.96 2oosA1 LYS 250 HG3 -0.19 -0.02 -0.00 -0.04 1.46 1.20 2oosA1 LYS 250 HD2 -0.29 -0.05 -0.03 -0.04 1.69 1.29 2oosA1 LYS 250 HD3 -1.35 -0.01 -0.09 -0.04 1.68 0.19 2oosA1 LYS 250 HE2 -0.12 -0.06 -0.05 -0.04 2.99 2.72 2oosA1 LYS 250 HE3 -0.17 0.04 -0.05 -0.04 2.99 2.78 2oosA1 TYR 251 H 0.02 0.53 -0.12 -0.55 8.29 8.17 2oosA1 TYR 251 HA -0.03 0.08 0.54 -0.75 4.56 4.39 2oosA1 TYR 251 HB2 0.17 0.07 0.00 -0.04 3.06 3.27 2oosA1 TYR 251 HB3 -0.07 -0.03 -0.02 -0.04 2.98 2.82 2oosA1 TYR 251 HD2 0.05 0.10 -0.03 -0.04 7.15 7.22 2oosA1 TYR 251 HE2 0.06 -0.06 -0.03 -0.04 6.85 6.79 2oosA1 PHE 252 H 0.37 0.62 -0.09 -0.55 8.34 8.69 2oosA1 PHE 252 HA 0.00 0.08 0.57 -0.75 4.62 4.52 2oosA1 PHE 252 HB2 0.04 0.18 0.05 -0.04 3.15 3.39 2oosA1 PHE 252 HB3 0.01 0.00 -0.04 -0.04 3.06 2.99 2oosA1 PHE 252 HD2 0.07 0.09 0.01 -0.04 7.28 7.41 2oosA1 PHE 252 HE2 -0.15 -0.00 -0.07 -0.04 7.38 7.12 2oosA1 PHE 252 HZ -0.49 -0.06 -0.21 -0.04 7.32 6.52 2oosA1 VAL 253 H -0.02 0.46 -0.27 -0.55 8.24 7.85 2oosA1 VAL 253 HA -0.12 0.05 0.20 -0.75 4.13 3.50 2oosA1 VAL 253 HB -0.25 0.13 0.08 -0.04 2.12 2.04 2oosA1 VAL 253 HG13 -0.35 0.03 -0.06 -0.04 0.97 0.55 2oosA1 VAL 253 HG23 -0.90 -0.01 -0.06 -0.04 0.95 -0.05 2oosA1 ASN 254 H -0.12 0.17 -0.36 -0.55 8.53 7.67 2oosA1 ASN 254 HA -0.09 0.08 0.38 -0.75 4.76 4.37 2oosA1 ASN 254 HB2 -0.10 0.11 0.04 -0.04 2.88 2.88 2oosA1 ASN 254 HB3 -0.11 -0.04 0.04 -0.04 2.79 2.64 2oosA1 ASN 254 HD21 -0.03 -0.06 0.02 -0.04 7.03 6.92 2oosA1 ASN 254 HD22 -0.03 -0.02 0.04 -0.04 7.74 7.69 2oosA1 ILE 255 H -0.12 0.40 -0.49 -0.55 8.25 7.49 2oosA1 ILE 255 HA -0.22 0.15 0.82 -0.75 4.18 4.17 2oosA1 ILE 255 HB -0.11 0.00 0.13 -0.04 1.89 1.87 2oosA1 ILE 255 HG12 -0.23 -0.01 0.06 -0.04 1.49 1.27 2oosA1 ILE 255 HG13 0.01 0.03 -0.14 -0.04 1.21 1.07 2oosA1 ILE 255 HG23 -0.40 0.01 -0.15 -0.04 0.93 0.35 2oosA1 ILE 255 HD13 -0.15 0.01 0.03 -0.04 0.88 0.73 2oosA1 MET 256 H -0.05 0.44 -0.19 -0.55 8.47 8.13 2oosA1 MET 256 HA 0.03 0.23 1.14 -0.75 4.52 5.17 2oosA1 MET 256 HB2 -0.02 0.02 0.06 -0.04 2.15 2.17 2oosA1 MET 256 HB3 0.02 0.06 0.07 -0.04 2.03 2.13 2oosA1 MET 256 HG2 0.09 -0.05 -0.22 -0.04 2.63 2.41 2oosA1 MET 256 HG3 0.09 0.19 -0.26 -0.04 2.56 2.53 2oosA1 MET 256 HE3 0.04 0.01 -0.37 -0.04 2.10 1.74 2oosA1 LYS 257 H 0.03 0.43 0.30 -0.55 8.42 8.62 2oosA1 LYS 257 HA 0.03 0.07 0.71 -0.75 4.32 4.38 2oosA1 LYS 257 HB2 0.02 0.00 0.08 -0.04 1.87 1.93 2oosA1 LYS 257 HB3 0.02 0.02 0.11 -0.04 1.79 1.90 2oosA1 LYS 257 HG2 0.03 -0.05 -0.02 -0.04 1.46 1.39 2oosA1 LYS 257 HG3 0.04 0.06 -0.09 -0.04 1.46 1.43 2oosA1 LYS 257 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 2oosA1 LYS 257 HD3 0.02 -0.04 0.00 -0.04 1.68 1.62 2oosA1 LYS 257 HE2 0.03 -0.08 -0.02 -0.04 2.99 2.88 2oosA1 LYS 257 HE3 0.04 0.11 -0.13 -0.04 2.99 2.96 2oosA1 PRO 258 HA 0.05 0.20 0.58 -0.51 4.44 4.75 2oosA1 PRO 258 HB2 0.02 -0.03 0.03 -0.04 2.28 2.25 2oosA1 PRO 258 HB3 0.03 0.05 0.14 -0.04 2.02 2.20 2oosA1 PRO 258 HG2 0.03 -0.04 0.10 -0.04 2.03 2.07 2oosA1 PRO 258 HG3 0.04 0.08 0.11 -0.04 2.03 2.22 2oosA1 PRO 258 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 2oosA1 PRO 258 HD3 0.03 0.14 0.25 -0.04 3.65 4.04 2oosA1 GLN 259 H 0.02 0.33 0.26 -0.55 8.47 8.54 2oosA1 GLN 259 HA 0.00 0.22 0.50 -0.75 4.36 4.33 2oosA1 GLN 259 HB2 0.00 0.12 0.17 -0.04 2.15 2.40 2oosA1 GLN 259 HB3 -0.01 -0.07 0.24 -0.04 2.02 2.14 2oosA1 GLN 259 HG2 0.00 0.02 0.09 -0.04 2.40 2.46 2oosA1 GLN 259 HG3 0.01 -0.08 -0.19 -0.04 2.39 2.08 2oosA1 GLN 259 HE21 0.00 -0.06 0.00 -0.04 6.97 6.87 2oosA1 GLN 259 HE22 0.00 -0.00 0.00 -0.04 7.69 7.65 2oosA1 SER 260 H 0.01 0.12 -0.27 -0.55 8.46 7.78 2oosA1 SER 260 HA -0.00 0.17 0.69 -0.75 4.49 4.59 2oosA1 SER 260 HB2 0.01 -0.07 0.04 -0.04 3.95 3.88 2oosA1 SER 260 HB3 0.01 -0.12 0.03 -0.04 3.93 3.81 2oosA1 SER 261 H -0.01 0.44 0.33 -0.55 8.46 8.67 2oosA1 SER 261 HA -0.03 0.17 0.90 -0.75 4.49 4.78 2oosA1 SER 261 HB2 -0.05 0.08 -0.15 -0.04 3.95 3.79 2oosA1 SER 261 HB3 -0.05 0.12 0.09 -0.04 3.93 4.05 2oosA1 ILE 262 H -0.04 0.46 0.28 -0.55 8.25 8.41 2oosA1 ILE 262 HA -0.03 0.22 1.04 -0.75 4.18 4.65 2oosA1 ILE 262 HB -0.03 -0.04 0.15 -0.04 1.89 1.93 2oosA1 ILE 262 HG12 -0.01 -0.00 -0.21 -0.04 1.49 1.22 2oosA1 ILE 262 HG13 -0.02 0.04 -0.41 -0.04 1.21 0.78 2oosA1 ILE 262 HG23 -0.04 -0.04 -0.10 -0.04 0.93 0.72 2oosA1 ILE 262 HD13 -0.02 -0.02 -0.17 -0.04 0.88 0.63 2oosA1 ILE 263 H -0.04 0.54 0.44 -0.55 8.25 8.64 2oosA1 ILE 263 HA -0.04 0.39 0.87 -0.75 4.18 4.63 2oosA1 ILE 263 HB -0.04 -0.04 0.07 -0.04 1.89 1.83 2oosA1 ILE 263 HG12 -0.04 0.09 -0.03 -0.04 1.49 1.47 2oosA1 ILE 263 HG13 -0.04 -0.11 0.05 -0.04 1.21 1.06 2oosA1 ILE 263 HG23 -0.05 -0.00 -0.24 -0.04 0.93 0.60 2oosA1 ILE 263 HD13 -0.04 -0.03 -0.12 -0.04 0.88 0.65 2oosA1 SER 264 H -0.04 0.33 0.43 -0.55 8.46 8.63 2oosA1 SER 264 HA 0.04 0.36 0.90 -0.75 4.49 5.04 2oosA1 SER 264 HB2 -0.06 0.00 0.22 -0.04 3.95 4.07 2oosA1 SER 264 HB3 -0.12 0.01 0.04 -0.04 3.93 3.82 2oosA1 LEU 265 H 0.07 0.27 0.30 -0.55 8.37 8.47 2oosA1 LEU 265 HA -0.06 0.23 1.16 -0.75 4.35 4.93 2oosA1 LEU 265 HB2 0.03 -0.05 0.20 -0.04 1.64 1.78 2oosA1 LEU 265 HB3 -0.02 0.01 0.07 -0.04 1.64 1.66 2oosA1 LEU 265 HG -0.01 -0.13 0.01 -0.04 1.64 1.46 2oosA1 LEU 265 HD13 -0.24 0.01 0.06 -0.04 0.93 0.73 2oosA1 LEU 265 HD23 -0.03 0.03 -0.25 -0.04 0.89 0.60 2oosA1 THR 266 H -0.06 0.71 0.38 -0.55 8.28 8.76 2oosA1 THR 266 HA 0.05 0.21 0.95 -0.75 4.39 4.84 2oosA1 THR 266 HB -0.03 0.05 -0.25 -0.04 4.32 4.04 2oosA1 THR 266 HG23 -0.12 0.00 -0.37 -0.04 1.22 0.69 2oosA1 TYR 267 H 0.08 0.27 0.21 -0.55 8.29 8.30 2oosA1 TYR 267 HA -0.05 0.23 0.76 -0.75 4.56 4.74 2oosA1 TYR 267 HB2 -0.03 0.12 -0.17 -0.04 3.06 2.94 2oosA1 TYR 267 HB3 -0.13 -0.03 -0.02 -0.04 2.98 2.76 2oosA1 TYR 267 HD2 -0.68 0.20 0.04 -0.04 7.15 6.67 2oosA1 TYR 267 HE2 -0.24 0.05 -0.01 -0.04 6.85 6.62 2oosA1 HIS 268 H -0.69 0.28 0.11 -0.55 8.41 7.56 2oosA1 HIS 268 HA -0.12 0.09 0.18 -0.75 4.63 4.02 2oosA1 HIS 268 HB2 -0.00 0.02 0.04 -0.04 3.26 3.27 2oosA1 HIS 268 HB3 -0.44 0.05 0.00 -0.04 3.20 2.77 2oosA1 HIS 268 HD2 -0.09 0.05 -0.09 -0.04 6.97 6.80 2oosA1 HIS 268 HE1 -0.08 0.07 -0.04 -0.04 7.75 7.65 2oosA1 ALA 269 H -1.01 0.03 -0.32 -0.55 8.40 6.55 2oosA1 ALA 269 HA -0.26 0.41 0.64 -0.75 4.34 4.37 2oosA1 ALA 269 HB3 -0.22 -0.01 0.05 -0.04 1.41 1.19 2oosA1 SER 270 H -0.11 0.37 -0.21 -0.55 8.46 7.96 2oosA1 SER 270 HA 0.01 0.12 0.54 -0.75 4.49 4.40 2oosA1 SER 270 HB2 -0.00 -0.02 -0.10 -0.04 3.95 3.78 2oosA1 SER 270 HB3 0.02 -0.12 -0.13 -0.04 3.93 3.66 2oosA1 GLN 271 H -0.23 0.38 -0.25 -0.55 8.47 7.82 2oosA1 GLN 271 HA -0.08 0.16 0.70 -0.75 4.36 4.39 2oosA1 GLN 271 HB2 -0.39 0.05 0.02 -0.04 2.15 1.79 2oosA1 GLN 271 HB3 -0.10 0.02 -0.02 -0.04 2.02 1.88 2oosA1 GLN 271 HG2 0.05 -0.10 -0.11 -0.04 2.40 2.20 2oosA1 GLN 271 HG3 0.13 0.02 -0.06 -0.04 2.39 2.44 2oosA1 GLN 271 HE21 0.01 0.03 -0.10 -0.04 6.97 6.87 2oosA1 GLN 271 HE22 0.01 -0.08 -0.17 -0.04 7.69 7.41 2oosA1 LYS 272 H -0.38 0.42 0.19 -0.55 8.42 8.08 2oosA1 LYS 272 HA -0.12 0.14 0.71 -0.75 4.32 4.30 2oosA1 LYS 272 HB2 -0.33 -0.04 -0.04 -0.04 1.87 1.42 2oosA1 LYS 272 HB3 -0.09 0.02 0.04 -0.04 1.79 1.73 2oosA1 LYS 272 HG2 -0.33 -0.09 -0.38 -0.04 1.46 0.62 2oosA1 LYS 272 HG3 0.01 0.07 -0.05 -0.04 1.46 1.45 2oosA1 LYS 272 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.66 2oosA1 LYS 272 HD3 -0.08 0.07 0.16 -0.04 1.68 1.78 2oosA1 LYS 272 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.84 2oosA1 LYS 272 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.96 2oosA1 VAL 273 H -0.05 0.14 0.09 -0.55 8.24 7.87 2oosA1 VAL 273 HA -0.04 0.16 0.57 -0.75 4.13 4.07 2oosA1 VAL 273 HB -0.01 -0.01 -0.01 -0.04 2.12 2.05 2oosA1 VAL 273 HG13 -0.01 0.02 0.01 -0.04 0.97 0.94 2oosA1 VAL 273 HG23 0.00 -0.02 -0.18 -0.04 0.95 0.72 2oosA1 VAL 274 H -0.01 0.18 0.17 -0.55 8.24 8.03 2oosA1 VAL 274 HA 0.01 0.26 0.73 -0.75 4.13 4.37 2oosA1 VAL 274 HB 0.02 0.11 0.10 -0.04 2.12 2.32 2oosA1 VAL 274 HG13 -0.11 0.00 -0.10 -0.04 0.97 0.73 2oosA1 VAL 274 HG23 0.11 -0.01 -0.07 -0.04 0.95 0.93 2oosA1 PRO 275 HA -0.01 -0.05 0.52 -0.51 4.44 4.40 2oosA1 PRO 275 HB2 0.04 0.06 0.04 -0.04 2.28 2.38 2oosA1 PRO 275 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2oosA1 PRO 275 HG2 0.02 0.09 0.04 -0.04 2.03 2.14 2oosA1 PRO 275 HG3 0.01 0.01 -0.00 -0.04 2.03 2.01 2oosA1 PRO 275 HD2 0.03 0.14 0.16 -0.04 3.68 3.96 2oosA1 PRO 275 HD3 0.01 0.30 -0.17 -0.04 3.65 3.74 2oosA1 GLY 276 H -0.10 0.06 0.10 -0.55 8.43 7.94 2oosA1 GLY 276 HA2 -0.48 0.03 0.31 -0.51 4.01 3.36 2oosA1 GLY 276 HA3 -1.18 0.21 0.69 -0.51 4.01 3.22 2oosA1 TYR 277 H 0.01 0.50 -0.30 -0.55 8.29 7.94 2oosA1 TYR 277 HA -0.12 0.11 0.70 -0.75 4.56 4.50 2oosA1 TYR 277 HB2 0.02 0.05 0.05 -0.04 3.06 3.13 2oosA1 TYR 277 HB3 0.01 0.00 0.26 -0.04 2.98 3.20 2oosA1 TYR 277 HD2 0.00 0.00 -0.06 -0.04 7.15 7.06 2oosA1 TYR 277 HE2 -0.00 0.05 -0.23 -0.04 6.85 6.62 2oosA1 GLY 278 H -0.16 0.47 0.05 -0.55 8.43 8.24 2oosA1 GLY 278 HA2 -0.04 -0.11 0.16 -0.51 4.01 3.51 2oosA1 GLY 278 HA3 -0.06 0.38 0.17 -0.51 4.01 3.98 2oosA1 GLY 279 H -0.01 0.36 0.01 -0.55 8.43 8.24 2oosA1 GLY 279 HA2 -0.00 0.08 0.14 -0.51 4.01 3.72 2oosA1 GLY 279 HA3 -0.06 -0.05 -0.37 -0.51 4.01 3.03 2oosA1 GLY 280 H 0.01 0.08 -0.32 -0.55 8.43 7.66 2oosA1 GLY 280 HA2 0.05 -0.01 0.32 -0.51 4.01 3.86 2oosA1 GLY 280 HA3 -0.10 0.22 0.75 -0.51 4.01 4.37 2oosA1 MET 281 H -0.17 0.51 -0.24 -0.55 8.47 8.03 2oosA1 MET 281 HA -0.16 0.08 0.53 -0.75 4.52 4.22 2oosA1 MET 281 HB2 -0.66 0.21 -0.06 -0.04 2.15 1.60 2oosA1 MET 281 HB3 -0.91 -0.01 -0.16 -0.04 2.03 0.90 2oosA1 MET 281 HG2 -0.26 0.01 -0.06 -0.04 2.63 2.28 2oosA1 MET 281 HG3 -0.42 0.01 -0.08 -0.04 2.56 2.02 2oosA1 MET 281 HE3 -0.04 0.01 -0.04 -0.04 2.10 1.99 2oosA1 SER 282 H 0.01 0.23 -0.15 -0.55 8.46 8.00 2oosA1 SER 282 HA 0.30 0.05 0.39 -0.75 4.49 4.49 2oosA1 SER 282 HB2 0.11 0.26 -0.08 -0.04 3.95 4.20 2oosA1 SER 282 HB3 0.25 0.10 0.07 -0.04 3.93 4.32 2oosA1 SER 283 H 0.02 -0.00 -0.33 -0.55 8.46 7.60 2oosA1 SER 283 HA 0.04 0.13 0.43 -0.75 4.49 4.33 2oosA1 SER 283 HB2 -0.25 0.12 0.05 -0.04 3.95 3.84 2oosA1 SER 283 HB3 0.08 0.04 0.05 -0.04 3.93 4.06 2oosA1 ALA 284 H -0.08 0.46 -0.20 -0.55 8.40 8.03 2oosA1 ALA 284 HA -0.08 0.01 0.44 -0.75 4.34 3.96 2oosA1 ALA 284 HB3 -0.08 0.01 -0.04 -0.04 1.41 1.25 2oosA1 LYS 285 H 0.05 0.42 -0.26 -0.55 8.42 8.08 2oosA1 LYS 285 HA 0.03 0.09 0.53 -0.75 4.32 4.22 2oosA1 LYS 285 HB2 0.13 0.10 0.16 -0.04 1.87 2.22 2oosA1 LYS 285 HB3 0.07 -0.08 0.11 -0.04 1.79 1.85 2oosA1 LYS 285 HG2 0.24 0.27 0.08 -0.04 1.46 2.02 2oosA1 LYS 285 HG3 0.29 -0.12 0.06 -0.04 1.46 1.65 2oosA1 LYS 285 HD2 0.08 -0.03 0.16 -0.04 1.69 1.85 2oosA1 LYS 285 HD3 0.07 0.03 -0.04 -0.04 1.68 1.70 2oosA1 LYS 285 HE2 0.19 -0.06 -0.05 -0.04 2.99 3.03 2oosA1 LYS 285 HE3 0.19 -0.10 -0.09 -0.04 2.99 2.94 2oosA1 ALA 286 H 0.03 0.48 -0.14 -0.55 8.40 8.22 2oosA1 ALA 286 HA 0.00 0.03 0.53 -0.75 4.34 4.16 2oosA1 ALA 286 HB3 0.01 0.07 0.13 -0.04 1.41 1.58 2oosA1 ALA 287 H -0.00 0.50 -0.17 -0.55 8.40 8.17 2oosA1 ALA 287 HA 0.01 0.04 0.51 -0.75 4.34 4.15 2oosA1 ALA 287 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 2oosA1 LEU 288 H -0.02 0.51 -0.15 -0.55 8.37 8.17 2oosA1 LEU 288 HA -0.05 -0.00 0.31 -0.75 4.35 3.85 2oosA1 LEU 288 HB2 -0.05 0.11 0.19 -0.04 1.64 1.85 2oosA1 LEU 288 HB3 -0.02 0.05 0.20 -0.04 1.64 1.82 2oosA1 LEU 288 HG -0.08 -0.06 -0.20 -0.04 1.64 1.27 2oosA1 LEU 288 HD13 -0.20 0.05 0.12 -0.04 0.93 0.86 2oosA1 LEU 288 HD23 -0.03 -0.03 -0.07 -0.04 0.89 0.72 2oosA1 GLU 289 H -0.02 0.56 -0.15 -0.55 8.60 8.45 2oosA1 GLU 289 HA -0.03 0.03 0.47 -0.75 4.29 4.01 2oosA1 GLU 289 HB2 -0.01 0.10 0.11 -0.04 2.09 2.25 2oosA1 GLU 289 HB3 -0.01 -0.01 -0.02 -0.04 1.99 1.91 2oosA1 GLU 289 HG2 -0.05 -0.07 -0.07 -0.04 2.34 2.12 2oosA1 GLU 289 HG3 -0.02 0.11 0.04 -0.04 2.34 2.43 2oosA1 SER 290 H -0.00 0.46 -0.22 -0.55 8.46 8.15 2oosA1 SER 290 HA -0.00 0.07 0.52 -0.75 4.49 4.32 2oosA1 SER 290 HB2 0.00 0.05 0.13 -0.04 3.95 4.09 2oosA1 SER 290 HB3 0.01 0.07 0.19 -0.04 3.93 4.15 2oosA1 ASP 291 H -0.01 0.76 -0.02 -0.55 8.40 8.58 2oosA1 ASP 291 HA 0.02 -0.04 0.39 -0.75 4.63 4.25 2oosA1 ASP 291 HB2 -0.03 0.10 0.09 -0.04 2.71 2.84 2oosA1 ASP 291 HB3 -0.02 -0.07 -0.03 -0.04 2.70 2.54 2oosA1 THR 292 H -0.02 0.46 -0.38 -0.55 8.28 7.79 2oosA1 THR 292 HA -0.02 -0.00 0.32 -0.75 4.39 3.93 2oosA1 THR 292 HB -0.02 0.19 0.01 -0.04 4.32 4.45 2oosA1 THR 292 HG23 -0.02 -0.02 -0.41 -0.04 1.22 0.72 2oosA1 ARG 293 H -0.00 0.35 -0.23 -0.55 8.46 8.03 2oosA1 ARG 293 HA 0.01 0.06 0.63 -0.75 4.34 4.29 2oosA1 ARG 293 HB2 -0.00 0.17 0.22 -0.04 1.90 2.24 2oosA1 ARG 293 HB3 -0.00 -0.07 0.01 -0.04 1.80 1.70 2oosA1 ARG 293 HG2 0.00 0.12 0.17 -0.04 1.67 1.92 2oosA1 ARG 293 HG3 0.00 0.10 0.15 -0.04 1.67 1.88 2oosA1 ARG 293 HD2 -0.01 -0.05 0.05 -0.04 3.22 3.17 2oosA1 ARG 293 HD3 0.00 -0.02 0.06 -0.04 3.22 3.22 2oosA1 VAL 294 H 0.02 0.44 -0.00 -0.55 8.24 8.15 2oosA1 VAL 294 HA -0.01 0.03 0.42 -0.75 4.13 3.82 2oosA1 VAL 294 HB 0.06 0.02 0.12 -0.04 2.12 2.28 2oosA1 VAL 294 HG13 0.15 -0.01 -0.06 -0.04 0.97 1.00 2oosA1 VAL 294 HG23 0.01 0.04 0.03 -0.04 0.95 0.99 2oosA1 LEU 295 H 0.05 0.83 -0.08 -0.55 8.37 8.62 2oosA1 LEU 295 HA 0.16 -0.03 0.46 -0.75 4.35 4.18 2oosA1 LEU 295 HB2 0.02 0.13 0.08 -0.04 1.64 1.83 2oosA1 LEU 295 HB3 0.03 -0.02 -0.06 -0.04 1.64 1.54 2oosA1 LEU 295 HG 0.04 0.03 0.03 -0.04 1.64 1.70 2oosA1 LEU 295 HD13 -0.04 -0.03 -0.19 -0.04 0.93 0.63 2oosA1 LEU 295 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 2oosA1 ALA 296 H 0.03 0.47 -0.29 -0.55 8.40 8.07 2oosA1 ALA 296 HA 0.02 0.03 0.45 -0.75 4.34 4.09 2oosA1 ALA 296 HB3 0.02 0.04 0.17 -0.04 1.41 1.60 2oosA1 TYR 297 H 0.09 0.46 -0.20 -0.55 8.29 8.08 2oosA1 TYR 297 HA -0.06 0.06 0.56 -0.75 4.56 4.36 2oosA1 TYR 297 HB2 -0.11 -0.01 0.12 -0.04 3.06 3.02 2oosA1 TYR 297 HB3 -0.25 0.16 0.22 -0.04 2.98 3.07 2oosA1 TYR 297 HD2 -0.54 0.02 -0.00 -0.04 7.15 6.59 2oosA1 TYR 297 HE2 -0.08 -0.01 -0.02 -0.04 6.85 6.69 2oosA1 HIS 298 H 0.02 0.42 -0.05 -0.55 8.41 8.26 2oosA1 HIS 298 HA -0.24 0.02 0.29 -0.75 4.63 3.94 2oosA1 HIS 298 HB2 0.06 0.05 0.13 -0.04 3.26 3.47 2oosA1 HIS 298 HB3 0.05 -0.02 0.00 -0.04 3.20 3.19 2oosA1 HIS 298 HD2 0.10 -0.01 -0.10 -0.04 6.97 6.92 2oosA1 HIS 298 HE1 0.20 -0.02 -0.01 -0.04 7.75 7.87 2oosA1 LEU 299 H 0.10 0.73 -0.04 -0.55 8.37 8.62 2oosA1 LEU 299 HA 0.31 0.01 0.41 -0.75 4.35 4.33 2oosA1 LEU 299 HB2 0.05 0.11 0.03 -0.04 1.64 1.79 2oosA1 LEU 299 HB3 0.07 0.01 -0.10 -0.04 1.64 1.58 2oosA1 LEU 299 HG 0.09 -0.04 0.01 -0.04 1.64 1.65 2oosA1 LEU 299 HD13 0.00 -0.02 -0.20 -0.04 0.93 0.67 2oosA1 LEU 299 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 2oosA1 GLY 300 H -0.02 0.45 -0.24 -0.55 8.43 8.08 2oosA1 GLY 300 HA2 -0.00 0.03 0.53 -0.51 4.01 4.06 2oosA1 GLY 300 HA3 -0.04 0.11 0.36 -0.51 4.01 3.93 2oosA1 ARG 301 H -0.21 0.57 -0.04 -0.55 8.46 8.23 2oosA1 ARG 301 HA -0.13 0.04 0.39 -0.75 4.34 3.89 2oosA1 ARG 301 HB2 -0.41 0.06 0.17 -0.04 1.90 1.68 2oosA1 ARG 301 HB3 -0.23 -0.07 0.03 -0.04 1.80 1.49 2oosA1 ARG 301 HG2 -0.40 0.10 0.13 -0.04 1.67 1.46 2oosA1 ARG 301 HG3 -0.72 -0.09 0.04 -0.04 1.67 0.86 2oosA1 ARG 301 HD2 -0.11 -0.03 0.04 -0.04 3.22 3.08 2oosA1 ARG 301 HD3 -0.11 0.02 -0.01 -0.04 3.22 3.08 2oosA1 ASN 302 H -0.13 0.56 -0.07 -0.55 8.53 8.34 2oosA1 ASN 302 HA -0.26 0.12 0.61 -0.75 4.76 4.48 2oosA1 ASN 302 HB2 -0.41 0.09 0.06 -0.04 2.88 2.58 2oosA1 ASN 302 HB3 -0.64 -0.06 0.07 -0.04 2.79 2.12 2oosA1 ASN 302 HD21 -0.09 -0.07 -0.05 -0.04 7.03 6.78 2oosA1 ASN 302 HD22 -0.17 0.08 -0.16 -0.04 7.74 7.46 2oosA1 TYR 303 H -0.01 0.27 -0.17 -0.55 8.29 7.83 2oosA1 TYR 303 HA -0.02 0.19 0.95 -0.75 4.56 4.93 2oosA1 TYR 303 HB2 -0.01 0.05 0.02 -0.04 3.06 3.07 2oosA1 TYR 303 HB3 -0.01 0.02 0.08 -0.04 2.98 3.03 2oosA1 TYR 303 HD2 -0.01 0.03 -0.02 -0.04 7.15 7.10 2oosA1 TYR 303 HE2 -0.02 -0.05 -0.10 -0.04 6.85 6.64 2oosA1 ASN 304 H 0.00 0.29 0.01 -0.55 8.53 8.28 2oosA1 ASN 304 HA 0.01 0.12 0.44 -0.75 4.76 4.58 2oosA1 ASN 304 HB2 -0.00 -0.01 0.01 -0.04 2.88 2.84 2oosA1 ASN 304 HB3 0.02 -0.01 0.24 -0.04 2.79 3.00 2oosA1 ASN 304 HD21 -0.00 -0.01 0.08 -0.04 7.03 7.05 2oosA1 ASN 304 HD22 0.00 -0.03 0.08 -0.04 7.74 7.76 2oosA1 ILE 305 H 0.07 0.45 -0.15 -0.55 8.25 8.08 2oosA1 ILE 305 HA 0.02 0.33 0.83 -0.75 4.18 4.59 2oosA1 ILE 305 HB 0.06 -0.08 -0.07 -0.04 1.89 1.76 2oosA1 ILE 305 HG12 0.02 -0.01 -0.05 -0.04 1.49 1.40 2oosA1 ILE 305 HG13 0.08 0.16 -0.34 -0.04 1.21 1.07 2oosA1 ILE 305 HG23 -0.01 -0.02 -0.34 -0.04 0.93 0.52 2oosA1 ILE 305 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.65 2oosA1 ARG 306 H -0.01 0.59 0.25 -0.55 8.46 8.74 2oosA1 ARG 306 HA -0.01 0.09 0.86 -0.75 4.34 4.53 2oosA1 ARG 306 HB2 -0.04 0.05 0.12 -0.04 1.90 2.00 2oosA1 ARG 306 HB3 -0.04 0.01 0.13 -0.04 1.80 1.86 2oosA1 ARG 306 HG2 -0.02 -0.08 -0.14 -0.04 1.67 1.39 2oosA1 ARG 306 HG3 -0.02 0.02 -0.14 -0.04 1.67 1.49 2oosA1 ARG 306 HD2 -0.05 0.25 -0.06 -0.04 3.22 3.32 2oosA1 ARG 306 HD3 -0.03 0.18 -0.02 -0.04 3.22 3.31 2oosA1 ILE 307 H -0.02 0.16 0.28 -0.55 8.25 8.13 2oosA1 ILE 307 HA -0.03 0.35 0.86 -0.75 4.18 4.60 2oosA1 ILE 307 HB -0.02 0.08 -0.17 -0.04 1.89 1.74 2oosA1 ILE 307 HG12 -0.03 -0.04 -0.20 -0.04 1.49 1.18 2oosA1 ILE 307 HG13 -0.04 0.07 -0.06 -0.04 1.21 1.14 2oosA1 ILE 307 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 2oosA1 ILE 307 HD13 -0.04 -0.03 -0.14 -0.04 0.88 0.63 2oosA1 ASN 308 H -0.04 0.65 0.39 -0.55 8.53 8.98 2oosA1 ASN 308 HA -0.03 0.06 0.74 -0.75 4.76 4.78 2oosA1 ASN 308 HB2 -0.04 0.05 0.01 -0.04 2.88 2.85 2oosA1 ASN 308 HB3 -0.03 0.02 0.11 -0.04 2.79 2.85 2oosA1 ASN 308 HD21 -0.05 0.49 -0.15 -0.04 7.03 7.27 2oosA1 ASN 308 HD22 -0.06 0.08 -0.16 -0.04 7.74 7.55 2oosA1 THR 309 H -0.04 0.74 0.39 -0.55 8.28 8.83 2oosA1 THR 309 HA -0.06 0.10 0.84 -0.75 4.39 4.52 2oosA1 THR 309 HB -0.06 0.06 -0.16 -0.04 4.32 4.12 2oosA1 THR 309 HG23 -0.06 -0.01 -0.12 -0.04 1.22 0.99 2oosA1 ILE 310 H -0.08 0.67 0.37 -0.55 8.25 8.66 2oosA1 ILE 310 HA -0.10 0.28 1.06 -0.75 4.18 4.67 2oosA1 ILE 310 HB -0.11 0.00 0.21 -0.04 1.89 1.95 2oosA1 ILE 310 HG12 -0.04 0.04 -0.07 -0.04 1.49 1.38 2oosA1 ILE 310 HG13 -0.05 -0.02 -0.22 -0.04 1.21 0.88 2oosA1 ILE 310 HG23 -0.15 -0.02 -0.19 -0.04 0.93 0.53 2oosA1 ILE 310 HD13 -0.04 0.01 -0.13 -0.04 0.88 0.68 2oosA1 SER 311 H -0.28 0.59 0.06 -0.55 8.46 8.28 2oosA1 SER 311 HA -0.17 0.12 0.64 -0.75 4.49 4.33 2oosA1 SER 311 HB2 -0.69 0.02 -0.18 -0.04 3.95 3.06 2oosA1 SER 311 HB3 -1.21 -0.05 -0.03 -0.04 3.93 2.59 2oosA1 ALA 312 H -0.06 0.45 0.25 -0.55 8.40 8.48 2oosA1 ALA 312 HA -0.08 0.23 0.64 -0.75 4.34 4.38 2oosA1 ALA 312 HB3 -0.34 0.00 0.11 -0.04 1.41 1.14 2oosA1 GLY 313 H 0.08 0.36 0.34 -0.55 8.43 8.66 2oosA1 GLY 313 HA2 0.22 0.08 0.73 -0.51 4.01 4.53 2oosA1 GLY 313 HA3 0.14 0.04 0.43 -0.51 4.01 4.11 2oosA1 PRO 314 HA 0.03 0.02 0.26 -0.51 4.44 4.24 2oosA1 PRO 314 HB2 0.04 0.02 -0.12 -0.04 2.28 2.18 2oosA1 PRO 314 HB3 0.03 0.00 -0.01 -0.04 2.02 2.00 2oosA1 PRO 314 HG2 0.08 0.05 0.00 -0.04 2.03 2.12 2oosA1 PRO 314 HG3 0.11 0.15 -0.14 -0.04 2.03 2.11 2oosA1 PRO 314 HD2 0.11 0.12 0.17 -0.04 3.68 4.04 2oosA1 PRO 314 HD3 0.17 0.12 0.21 -0.04 3.65 4.10 2oosA1 LEU 315 H -0.01 0.20 0.18 -0.55 8.37 8.20 2oosA1 LEU 315 HA -0.04 0.21 0.65 -0.75 4.35 4.41 2oosA1 LEU 315 HB2 -0.24 0.13 -0.18 -0.04 1.64 1.32 2oosA1 LEU 315 HB3 -0.42 -0.11 0.05 -0.04 1.64 1.13 2oosA1 LEU 315 HG -0.26 0.05 -0.28 -0.04 1.64 1.10 2oosA1 LEU 315 HD13 -0.12 0.01 -0.04 -0.04 0.93 0.74 2oosA1 LEU 315 HD23 -0.91 -0.03 -0.18 -0.04 0.89 -0.27 2oosA1 LYS 316 H -0.05 0.24 0.04 -0.55 8.42 8.10 2oosA1 LYS 316 HA -0.03 0.04 0.52 -0.75 4.32 4.10 2oosA1 LYS 316 HB2 -0.01 0.03 0.05 -0.04 1.87 1.90 2oosA1 LYS 316 HB3 -0.03 0.04 0.19 -0.04 1.79 1.95 2oosA1 LYS 316 HG2 -0.01 0.00 -0.03 -0.04 1.46 1.38 2oosA1 LYS 316 HG3 -0.00 -0.04 -0.04 -0.04 1.46 1.33 2oosA1 LYS 316 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 2oosA1 LYS 316 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 2oosA1 LYS 316 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 2oosA1 LYS 316 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2oosA1 SER 317 H -0.07 0.42 0.17 -0.55 8.46 8.44 2oosA1 SER 317 HA -0.09 0.28 0.56 -0.75 4.49 4.50 2oosA1 SER 317 HB2 -0.09 -0.13 0.08 -0.04 3.95 3.78 2oosA1 SER 317 HB3 -0.17 0.11 0.06 -0.04 3.93 3.90 2oosA1 ARG 318 H -0.04 0.11 0.06 -0.55 8.46 8.04 2oosA1 ARG 318 HA -0.01 0.17 0.41 -0.75 4.34 4.15 2oosA1 ARG 318 HB2 -0.00 0.03 0.08 -0.04 1.90 1.96 2oosA1 ARG 318 HB3 0.00 -0.07 0.06 -0.04 1.80 1.75 2oosA1 ARG 318 HG2 0.03 0.01 -0.23 -0.04 1.67 1.43 2oosA1 ARG 318 HG3 0.02 0.06 0.02 -0.04 1.67 1.73 2oosA1 ARG 318 HD2 0.08 -0.02 -0.05 -0.04 3.22 3.18 2oosA1 ARG 318 HD3 0.06 0.06 -0.04 -0.04 3.22 3.27 2oosA1 ALA 319 H -0.02 0.05 -0.12 -0.55 8.40 7.75 2oosA1 ALA 319 HA -0.01 0.13 0.39 -0.75 4.34 4.09 2oosA1 ALA 319 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 2oosA1 ALA 320 H -0.02 0.01 -0.32 -0.55 8.40 7.53 2oosA1 ALA 320 HA 0.02 0.07 0.32 -0.75 4.34 3.99 2oosA1 ALA 320 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 2oosA1 THR 321 H 0.01 0.44 -0.20 -0.55 8.28 7.98 2oosA1 THR 321 HA 0.04 -0.02 0.43 -0.75 4.39 4.08 2oosA1 THR 321 HB 0.01 0.06 0.08 -0.04 4.32 4.43 2oosA1 THR 321 HG23 0.01 0.00 -0.10 -0.04 1.22 1.10 2oosA1 ALA 322 H 0.02 0.44 -0.15 -0.55 8.40 8.16 2oosA1 ALA 322 HA 0.03 0.04 0.41 -0.75 4.34 4.07 2oosA1 ALA 322 HB3 0.02 -0.00 0.07 -0.04 1.41 1.46 2oosA1 ILE 323 H 0.04 0.25 -0.49 -0.55 8.25 7.50 2oosA1 ILE 323 HA 0.04 -0.03 0.10 -0.75 4.18 3.53 2oosA1 ILE 323 HB 0.12 0.16 0.12 -0.04 1.89 2.25 2oosA1 ILE 323 HG12 -0.01 -0.09 -0.02 -0.04 1.49 1.32 2oosA1 ILE 323 HG13 0.02 0.27 0.09 -0.04 1.21 1.56 2oosA1 ILE 323 HG23 0.10 -0.02 0.03 -0.04 0.93 0.99 2oosA1 ILE 323 HD13 0.04 -0.03 -0.03 -0.04 0.88 0.82 2oosA1 THR 367 HA 0.04 0.01 0.34 -0.75 4.39 4.03 2oosA1 THR 367 HB 0.03 -0.30 0.19 -0.04 4.32 4.20 2oosA1 THR 367 HG23 0.01 0.04 0.07 -0.04 1.22 1.31 2oosA1 PHE 368 H 0.04 0.27 0.06 -0.55 8.34 8.16 2oosA1 PHE 368 HA 0.10 0.09 0.52 -0.75 4.62 4.57 2oosA1 PHE 368 HB2 0.07 0.01 0.06 -0.04 3.15 3.24 2oosA1 PHE 368 HB3 0.11 -0.00 0.00 -0.04 3.06 3.13 2oosA1 PHE 368 HD2 0.03 -0.01 -0.04 -0.04 7.28 7.22 2oosA1 PHE 368 HE2 -0.00 0.03 -0.04 -0.04 7.38 7.33 2oosA1 PHE 368 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.23 2oosA1 ILE 369 H 0.16 0.11 -0.41 -0.55 8.25 7.55 2oosA1 ILE 369 HA 0.12 0.08 0.25 -0.75 4.18 3.88 2oosA1 ILE 369 HB 0.07 0.09 -0.09 -0.04 1.89 1.93 2oosA1 ILE 369 HG12 0.01 -0.03 -0.19 -0.04 1.49 1.25 2oosA1 ILE 369 HG13 0.03 0.01 -0.33 -0.04 1.21 0.88 2oosA1 ILE 369 HG23 0.05 0.01 -0.14 -0.04 0.93 0.81 2oosA1 ILE 369 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 2oosA1 ASP 370 H 0.08 0.17 -0.08 -0.55 8.40 8.02 2oosA1 ASP 370 HA 0.06 0.04 0.48 -0.75 4.63 4.45 2oosA1 ASP 370 HB2 0.06 0.13 0.12 -0.04 2.71 2.98 2oosA1 ASP 370 HB3 0.05 0.03 0.05 -0.04 2.70 2.79 2oosA1 TYR 371 H 0.21 0.38 -0.26 -0.55 8.29 8.08 2oosA1 TYR 371 HA 0.08 0.06 0.46 -0.75 4.56 4.40 2oosA1 TYR 371 HB2 0.04 0.02 0.07 -0.04 3.06 3.15 2oosA1 TYR 371 HB3 0.10 0.12 0.12 -0.04 2.98 3.27 2oosA1 TYR 371 HD2 0.11 0.02 -0.03 -0.04 7.15 7.21 2oosA1 TYR 371 HE2 0.05 0.02 -0.03 -0.04 6.85 6.85 2oosA1 ALA 372 H 0.21 0.56 -0.04 -0.55 8.40 8.59 2oosA1 ALA 372 HA -0.08 0.03 0.45 -0.75 4.34 3.98 2oosA1 ALA 372 HB3 0.12 0.00 0.09 -0.04 1.41 1.58 2oosA1 ILE 373 H 0.06 0.57 -0.21 -0.55 8.25 8.12 2oosA1 ILE 373 HA 0.05 0.04 0.48 -0.75 4.18 3.99 2oosA1 ILE 373 HB 0.04 0.10 0.13 -0.04 1.89 2.12 2oosA1 ILE 373 HG12 0.03 0.10 -0.15 -0.04 1.49 1.43 2oosA1 ILE 373 HG13 0.04 -0.01 -0.10 -0.04 1.21 1.11 2oosA1 ILE 373 HG23 0.02 -0.00 -0.11 -0.04 0.93 0.79 2oosA1 ILE 373 HD13 0.01 -0.06 -0.19 -0.04 0.88 0.60 2oosA1 GLU 374 H 0.02 0.53 -0.06 -0.55 8.60 8.55 2oosA1 GLU 374 HA -0.01 0.03 0.47 -0.75 4.29 4.03 2oosA1 GLU 374 HB2 0.03 0.01 0.14 -0.04 2.09 2.23 2oosA1 GLU 374 HB3 0.02 0.07 0.19 -0.04 1.99 2.23 2oosA1 GLU 374 HG2 0.01 0.01 -0.26 -0.04 2.34 2.05 2oosA1 GLU 374 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.28 2oosA1 TYR 375 H -0.05 0.68 -0.05 -0.55 8.29 8.32 2oosA1 TYR 375 HA 0.04 0.01 0.49 -0.75 4.56 4.35 2oosA1 TYR 375 HB2 -0.63 0.05 0.11 -0.04 3.06 2.55 2oosA1 TYR 375 HB3 -0.21 0.04 0.14 -0.04 2.98 2.91 2oosA1 TYR 375 HD2 0.01 0.00 -0.14 -0.04 7.15 6.98 2oosA1 TYR 375 HE2 -0.10 0.02 -0.06 -0.04 6.85 6.67 2oosA1 SER 376 H 0.14 0.59 -0.09 -0.55 8.46 8.56 2oosA1 SER 376 HA 0.14 -0.03 0.46 -0.75 4.49 4.30 2oosA1 SER 376 HB2 0.14 -0.02 0.19 -0.04 3.95 4.22 2oosA1 SER 376 HB3 0.07 0.11 0.22 -0.04 3.93 4.29 2oosA1 GLU 377 H -0.00 0.50 -0.17 -0.55 8.60 8.37 2oosA1 GLU 377 HA -0.03 0.15 0.45 -0.75 4.29 4.11 2oosA1 GLU 377 HB2 -0.03 0.03 0.16 -0.04 2.09 2.21 2oosA1 GLU 377 HB3 -0.04 -0.03 0.06 -0.04 1.99 1.94 2oosA1 GLU 377 HG2 -0.00 0.15 -0.06 -0.04 2.34 2.38 2oosA1 GLU 377 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 2oosA1 LYS 378 H -0.18 0.31 -0.29 -0.55 8.42 7.70 2oosA1 LYS 378 HA -0.26 0.07 0.70 -0.75 4.32 4.07 2oosA1 LYS 378 HB2 -0.32 0.03 0.11 -0.04 1.87 1.65 2oosA1 LYS 378 HB3 -0.85 0.04 0.13 -0.04 1.79 1.07 2oosA1 LYS 378 HG2 -0.91 -0.01 -0.06 -0.04 1.46 0.44 2oosA1 LYS 378 HG3 -0.36 -0.02 0.05 -0.04 1.46 1.08 2oosA1 LYS 378 HD2 -0.24 -0.02 -0.02 -0.04 1.69 1.37 2oosA1 LYS 378 HD3 -0.67 -0.02 -0.02 -0.04 1.68 0.92 2oosA1 LYS 378 HE2 -0.32 -0.02 -0.03 -0.04 2.99 2.58 2oosA1 LYS 378 HE3 -0.17 -0.01 -0.01 -0.04 2.99 2.76 2oosA1 TYR 379 H -0.18 0.39 -0.02 -0.55 8.29 7.92 2oosA1 TYR 379 HA -0.14 0.18 0.74 -0.75 4.56 4.58 2oosA1 TYR 379 HB2 -0.53 0.07 0.02 -0.04 3.06 2.59 2oosA1 TYR 379 HB3 -0.20 -0.05 0.00 -0.04 2.98 2.69 2oosA1 TYR 379 HD2 -0.87 0.07 0.05 -0.04 7.15 6.36 2oosA1 TYR 379 HE2 -0.18 -0.08 -0.01 -0.04 6.85 6.54 2oosA1 ALA 380 H 0.00 0.56 0.10 -0.55 8.40 8.51 2oosA1 ALA 380 HA 0.04 -0.03 0.44 -0.75 4.34 4.04 2oosA1 ALA 380 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 2oosA1 PRO 381 HA 0.00 0.05 0.47 -0.51 4.44 4.45 2oosA1 PRO 381 HB2 -0.00 -0.01 0.06 -0.04 2.28 2.29 2oosA1 PRO 381 HB3 -0.00 -0.03 0.06 -0.04 2.02 2.01 2oosA1 PRO 381 HG2 -0.01 -0.05 0.11 -0.04 2.03 2.05 2oosA1 PRO 381 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 2oosA1 PRO 381 HD2 0.01 -0.07 -0.14 -0.04 3.68 3.44 2oosA1 PRO 381 HD3 0.02 0.18 0.07 -0.04 3.65 3.89 2oosA1 LEU 382 H 0.00 0.39 -0.12 -0.55 8.37 8.10 2oosA1 LEU 382 HA -0.01 0.07 0.79 -0.75 4.35 4.44 2oosA1 LEU 382 HB2 0.01 0.04 0.18 -0.04 1.64 1.82 2oosA1 LEU 382 HB3 0.00 -0.07 -0.02 -0.04 1.64 1.51 2oosA1 LEU 382 HG -0.00 -0.03 0.01 -0.04 1.64 1.57 2oosA1 LEU 382 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.78 2oosA1 LEU 382 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.77 2oosA1 ARG 383 H -0.01 0.07 0.12 -0.55 8.46 8.08 2oosA1 ARG 383 HA -0.03 0.31 0.49 -0.75 4.34 4.36 2oosA1 ARG 383 HB2 -0.02 -0.11 0.06 -0.04 1.90 1.78 2oosA1 ARG 383 HB3 -0.03 0.00 0.08 -0.04 1.80 1.81 2oosA1 ARG 383 HG2 -0.03 0.04 -0.07 -0.04 1.67 1.57 2oosA1 ARG 383 HG3 -0.03 -0.08 0.02 -0.04 1.67 1.54 2oosA1 ARG 383 HD2 -0.07 0.18 0.05 -0.04 3.22 3.34 2oosA1 ARG 383 HD3 -0.06 0.18 -0.17 -0.04 3.22 3.12 2oosA1 GLN 384 H -0.00 -0.05 -0.13 -0.55 8.47 7.74 2oosA1 GLN 384 HA -0.00 -0.00 0.41 -0.75 4.36 4.01 2oosA1 GLN 384 HB2 0.01 0.07 0.01 -0.04 2.15 2.19 2oosA1 GLN 384 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 2oosA1 GLN 384 HG2 0.01 -0.08 -0.12 -0.04 2.40 2.17 2oosA1 GLN 384 HG3 0.01 0.03 -0.30 -0.04 2.39 2.09 2oosA1 GLN 384 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 2oosA1 GLN 384 HE22 0.01 -0.06 -0.07 -0.04 7.69 7.53 2oosA1 LYS 385 H 0.01 0.05 0.14 -0.55 8.42 8.06 2oosA1 LYS 385 HA 0.01 0.11 0.55 -0.75 4.32 4.24 2oosA1 LYS 385 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 2oosA1 LYS 385 HB3 0.01 -0.06 0.07 -0.04 1.79 1.77 2oosA1 LYS 385 HG2 0.02 -0.02 -0.28 -0.04 1.46 1.14 2oosA1 LYS 385 HG3 0.02 0.02 0.04 -0.04 1.46 1.49 2oosA1 LYS 385 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2oosA1 LYS 385 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.58 2oosA1 LYS 385 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 2oosA1 LYS 385 HE3 0.00 0.05 0.02 -0.04 2.99 3.02 2oosA1 LEU 386 H 0.04 0.18 0.13 -0.55 8.37 8.17 2oosA1 LEU 386 HA 0.05 0.03 0.57 -0.75 4.35 4.25 2oosA1 LEU 386 HB2 0.06 0.07 0.01 -0.04 1.64 1.75 2oosA1 LEU 386 HB3 0.08 0.10 0.10 -0.04 1.64 1.87 2oosA1 LEU 386 HG 0.15 0.02 -0.30 -0.04 1.64 1.46 2oosA1 LEU 386 HD13 0.07 -0.03 -0.11 -0.04 0.93 0.82 2oosA1 LEU 386 HD23 0.13 0.03 -0.12 -0.04 0.89 0.89 2oosA1 LEU 387 H 0.07 0.13 0.14 -0.55 8.37 8.16 2oosA1 LEU 387 HA 0.05 0.23 0.76 -0.75 4.35 4.63 2oosA1 LEU 387 HB2 0.06 -0.12 0.05 -0.04 1.64 1.58 2oosA1 LEU 387 HB3 0.05 -0.02 0.10 -0.04 1.64 1.73 2oosA1 LEU 387 HG 0.04 0.15 -0.13 -0.04 1.64 1.65 2oosA1 LEU 387 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 2oosA1 LEU 387 HD23 0.03 0.03 -0.19 -0.04 0.89 0.72 2oosA1 SER 388 H 0.04 0.26 0.13 -0.55 8.46 8.35 2oosA1 SER 388 HA 0.32 0.11 0.53 -0.75 4.49 4.70 2oosA1 SER 388 HB2 0.11 -0.05 0.05 -0.04 3.95 4.02 2oosA1 SER 388 HB3 -0.10 0.06 -0.04 -0.04 3.93 3.82 2oosA1 THR 389 H 0.09 0.13 -0.15 -0.55 8.28 7.80 2oosA1 THR 389 HA 0.07 0.17 0.60 -0.75 4.39 4.47 2oosA1 THR 389 HB 0.04 0.09 0.04 -0.04 4.32 4.45 2oosA1 THR 389 HG23 0.07 0.04 0.03 -0.04 1.22 1.32 2oosA1 ASP 390 H 0.08 0.13 -0.39 -0.55 8.40 7.67 2oosA1 ASP 390 HA 0.04 0.15 0.64 -0.75 4.63 4.70 2oosA1 ASP 390 HB2 0.08 0.18 0.11 -0.04 2.71 3.04 2oosA1 ASP 390 HB3 0.04 0.01 -0.03 -0.04 2.70 2.68 2oosA1 ILE 391 H 0.11 0.28 -0.17 -0.55 8.25 7.93 2oosA1 ILE 391 HA -0.04 0.07 0.54 -0.75 4.18 4.00 2oosA1 ILE 391 HB 0.06 0.08 0.16 -0.04 1.89 2.15 2oosA1 ILE 391 HG12 -0.98 -0.02 0.04 -0.04 1.49 0.49 2oosA1 ILE 391 HG13 -0.26 0.01 0.04 -0.04 1.21 0.96 2oosA1 ILE 391 HG23 -0.26 -0.00 -0.15 -0.04 0.93 0.48 2oosA1 ILE 391 HD13 0.05 0.03 -0.06 -0.04 0.88 0.86 2oosA1 GLY 392 H 0.08 0.39 -0.17 -0.55 8.43 8.18 2oosA1 GLY 392 HA2 0.02 -0.02 0.25 -0.51 4.01 3.75 2oosA1 GLY 392 HA3 0.03 0.20 0.09 -0.51 4.01 3.82 2oosA1 SER 393 H 0.03 0.42 -0.34 -0.55 8.46 8.03 2oosA1 SER 393 HA 0.03 0.10 0.48 -0.75 4.49 4.34 2oosA1 SER 393 HB2 0.02 0.00 0.04 -0.04 3.95 3.96 2oosA1 SER 393 HB3 0.02 0.03 0.08 -0.04 3.93 4.01 2oosA1 VAL 394 H 0.03 0.26 -0.31 -0.55 8.24 7.67 2oosA1 VAL 394 HA 0.11 0.08 0.55 -0.75 4.13 4.11 2oosA1 VAL 394 HB 0.01 0.07 0.11 -0.04 2.12 2.27 2oosA1 VAL 394 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.87 2oosA1 VAL 394 HG23 0.01 0.04 0.03 -0.04 0.95 0.98 2oosA1 ALA 395 H 0.02 0.57 -0.16 -0.55 8.40 8.28 2oosA1 ALA 395 HA -0.00 0.01 0.26 -0.75 4.34 3.86 2oosA1 ALA 395 HB3 -0.02 0.02 -0.00 -0.04 1.41 1.37 2oosA1 SER 396 H 0.03 0.49 -0.27 -0.55 8.46 8.16 2oosA1 SER 396 HA 0.00 0.04 0.33 -0.75 4.49 4.11 2oosA1 SER 396 HB2 0.02 0.00 -0.05 -0.04 3.95 3.88 2oosA1 SER 396 HB3 0.05 0.09 0.04 -0.04 3.93 4.08 2oosA1 PHE 397 H 0.19 0.38 -0.31 -0.55 8.34 8.04 2oosA1 PHE 397 HA -0.01 0.00 0.41 -0.75 4.62 4.27 2oosA1 PHE 397 HB2 -0.01 -0.03 0.06 -0.04 3.15 3.13 2oosA1 PHE 397 HB3 -0.01 0.11 0.16 -0.04 3.06 3.29 2oosA1 PHE 397 HD2 -0.01 -0.01 -0.06 -0.04 7.28 7.16 2oosA1 PHE 397 HE2 -0.00 0.03 -0.19 -0.04 7.38 7.17 2oosA1 PHE 397 HZ -0.00 0.00 -0.10 -0.04 7.32 7.18 2oosA1 LEU 398 H -0.01 0.43 -0.21 -0.55 8.37 8.03 2oosA1 LEU 398 HA -0.48 0.04 0.34 -0.75 4.35 3.50 2oosA1 LEU 398 HB2 -0.05 0.03 0.02 -0.04 1.64 1.59 2oosA1 LEU 398 HB3 -0.10 -0.02 -0.08 -0.04 1.64 1.41 2oosA1 LEU 398 HG 0.11 0.08 -0.05 -0.04 1.64 1.73 2oosA1 LEU 398 HD13 0.01 -0.05 -0.17 -0.04 0.93 0.68 2oosA1 LEU 398 HD23 -0.11 -0.00 -0.08 -0.04 0.89 0.66 2oosA1 LEU 399 H -0.08 0.33 -0.43 -0.55 8.37 7.64 2oosA1 LEU 399 HA -0.07 0.07 0.49 -0.75 4.35 4.08 2oosA1 LEU 399 HB2 -0.04 0.07 0.04 -0.04 1.64 1.67 2oosA1 LEU 399 HB3 -0.04 -0.05 0.05 -0.04 1.64 1.56 2oosA1 LEU 399 HG -0.05 0.06 -0.12 -0.04 1.64 1.49 2oosA1 LEU 399 HD13 -0.03 -0.06 -0.22 -0.04 0.93 0.58 2oosA1 LEU 399 HD23 -0.04 -0.02 -0.20 -0.04 0.89 0.58 2oosA1 SER 400 H -0.14 0.23 -0.53 -0.55 8.46 7.47 2oosA1 SER 400 HA -0.04 0.19 0.63 -0.75 4.49 4.51 2oosA1 SER 400 HB2 -0.01 -0.11 0.13 -0.04 3.95 3.93 2oosA1 SER 400 HB3 -0.01 0.15 0.05 -0.04 3.93 4.07 2oosA1 ARG 401 H -0.03 0.16 0.15 -0.55 8.46 8.19 2oosA1 ARG 401 HA -0.05 0.22 0.54 -0.75 4.34 4.30 2oosA1 ARG 401 HB2 -0.01 -0.04 0.10 -0.04 1.90 1.92 2oosA1 ARG 401 HB3 -0.01 -0.03 0.11 -0.04 1.80 1.82 2oosA1 ARG 401 HG2 -0.02 0.05 0.08 -0.04 1.67 1.74 2oosA1 ARG 401 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.67 2oosA1 ARG 401 HD2 -0.03 0.02 0.07 -0.04 3.22 3.24 2oosA1 ARG 401 HD3 -0.01 0.18 0.09 -0.04 3.22 3.43 2oosA1 GLU 402 H -0.02 0.08 -0.32 -0.55 8.60 7.79 2oosA1 GLU 402 HA 0.05 0.06 0.49 -0.75 4.29 4.13 2oosA1 GLU 402 HB2 0.20 0.08 0.03 -0.04 2.09 2.36 2oosA1 GLU 402 HB3 0.26 -0.03 0.07 -0.04 1.99 2.26 2oosA1 GLU 402 HG2 0.06 -0.03 0.03 -0.04 2.34 2.36 2oosA1 GLU 402 HG3 0.11 0.00 0.01 -0.04 2.34 2.43 2oosA1 SER 403 H -0.26 0.45 -0.43 -0.55 8.46 7.67 2oosA1 SER 403 HA -0.12 0.10 0.83 -0.75 4.49 4.54 2oosA1 SER 403 HB2 -0.45 -0.12 0.15 -0.04 3.95 3.49 2oosA1 SER 403 HB3 -1.70 -0.06 -0.12 -0.04 3.93 2.02 2oosA1 ARG 404 H -0.05 0.39 -0.31 -0.55 8.46 7.94 2oosA1 ARG 404 HA -0.06 0.15 0.26 -0.75 4.34 3.94 2oosA1 ARG 404 HB2 -0.02 -0.01 0.10 -0.04 1.90 1.93 2oosA1 ARG 404 HB3 -0.03 0.10 0.17 -0.04 1.80 2.00 2oosA1 ARG 404 HG2 -0.01 0.05 0.03 -0.04 1.67 1.70 2oosA1 ARG 404 HG3 -0.01 -0.05 -0.19 -0.04 1.67 1.38 2oosA1 ARG 404 HD2 -0.01 0.03 0.03 -0.04 3.22 3.23 2oosA1 ARG 404 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 2oosA1 ALA 405 H -0.01 0.05 -0.46 -0.55 8.40 7.43 2oosA1 ALA 405 HA -0.01 0.21 0.76 -0.75 4.34 4.55 2oosA1 ALA 405 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 2oosA1 ILE 406 H -0.04 0.62 -0.20 -0.55 8.25 8.08 2oosA1 ILE 406 HA 0.00 0.09 0.91 -0.75 4.18 4.43 2oosA1 ILE 406 HB -0.07 0.17 0.13 -0.04 1.89 2.08 2oosA1 ILE 406 HG12 0.05 0.01 -0.13 -0.04 1.49 1.38 2oosA1 ILE 406 HG13 0.02 -0.05 -0.11 -0.04 1.21 1.03 2oosA1 ILE 406 HG23 0.01 -0.04 -0.18 -0.04 0.93 0.68 2oosA1 ILE 406 HD13 0.15 -0.01 -0.05 -0.04 0.88 0.93 2oosA1 THR 407 H -0.00 0.26 0.15 -0.55 8.28 8.14 2oosA1 THR 407 HA -0.02 0.11 0.61 -0.75 4.39 4.34 2oosA1 THR 407 HB -0.02 0.18 -0.25 -0.04 4.32 4.19 2oosA1 THR 407 HG23 0.00 0.01 -0.12 -0.04 1.22 1.06 2oosA1 GLY 408 H -0.01 0.88 0.42 -0.55 8.43 9.17 2oosA1 GLY 408 HA2 -0.00 0.13 0.22 -0.51 4.01 3.85 2oosA1 GLY 408 HA3 0.01 0.05 0.48 -0.51 4.01 4.03 2oosA1 GLN 409 H -0.01 0.09 -0.14 -0.55 8.47 7.86 2oosA1 GLN 409 HA 0.01 0.19 0.65 -0.75 4.36 4.45 2oosA1 GLN 409 HB2 0.01 -0.04 -0.12 -0.04 2.15 1.96 2oosA1 GLN 409 HB3 0.03 0.02 -0.12 -0.04 2.02 1.91 2oosA1 GLN 409 HG2 0.01 0.02 -0.24 -0.04 2.40 2.15 2oosA1 GLN 409 HG3 0.02 -0.00 -0.08 -0.04 2.39 2.29 2oosA1 GLN 409 HE21 0.01 -0.04 -0.07 -0.04 6.97 6.83 2oosA1 GLN 409 HE22 0.01 0.50 -0.05 -0.04 7.69 8.11 2oosA1 THR 410 H 0.02 0.22 0.14 -0.55 8.28 8.11 2oosA1 THR 410 HA -0.06 0.20 0.85 -0.75 4.39 4.62 2oosA1 THR 410 HB 0.04 0.02 0.13 -0.04 4.32 4.47 2oosA1 THR 410 HG23 -0.25 -0.03 -0.23 -0.04 1.22 0.67 2oosA1 ILE 411 H -0.07 0.80 0.33 -0.55 8.25 8.76 2oosA1 ILE 411 HA 0.07 0.17 0.78 -0.75 4.18 4.45 2oosA1 ILE 411 HB -0.00 -0.02 0.10 -0.04 1.89 1.93 2oosA1 ILE 411 HG12 0.01 0.01 -0.24 -0.04 1.49 1.23 2oosA1 ILE 411 HG13 0.05 0.05 -0.11 -0.04 1.21 1.16 2oosA1 ILE 411 HG23 0.06 0.00 -0.17 -0.04 0.93 0.78 2oosA1 ILE 411 HD13 0.06 0.03 -0.18 -0.04 0.88 0.75 2oosA1 TYR 412 H 0.24 0.21 0.14 -0.55 8.29 8.33 2oosA1 TYR 412 HA -0.03 0.18 0.76 -0.75 4.56 4.72 2oosA1 TYR 412 HB2 -0.04 0.04 0.12 -0.04 3.06 3.14 2oosA1 TYR 412 HB3 -0.06 -0.11 -0.09 -0.04 2.98 2.67 2oosA1 TYR 412 HD2 -0.09 0.02 -0.08 -0.04 7.15 6.96 2oosA1 TYR 412 HE2 -0.16 -0.00 -0.08 -0.04 6.85 6.57 2oosA1 VAL 413 H -0.01 0.76 0.13 -0.55 8.24 8.57 2oosA1 VAL 413 HA 0.03 0.12 0.86 -0.75 4.13 4.39 2oosA1 VAL 413 HB -0.06 -0.05 0.11 -0.04 2.12 2.08 2oosA1 VAL 413 HG13 0.00 0.01 -0.12 -0.04 0.97 0.83 2oosA1 VAL 413 HG23 -0.01 0.05 -0.25 -0.04 0.95 0.70 2oosA1 ASP 414 H 0.05 0.05 0.10 -0.55 8.40 8.05 2oosA1 ASP 414 HA 0.08 0.13 0.87 -0.75 4.63 4.95 2oosA1 ASP 414 HB2 0.10 0.06 0.11 -0.04 2.71 2.94 2oosA1 ASP 414 HB3 0.11 0.16 -0.39 -0.04 2.70 2.54 2oosA1 ASN 415 H 0.04 0.09 0.11 -0.55 8.53 8.22 2oosA1 ASN 415 HA 0.02 0.07 0.32 -0.75 4.76 4.41 2oosA1 ASN 415 HB2 0.04 0.12 -0.18 -0.04 2.88 2.82 2oosA1 ASN 415 HB3 0.02 0.17 0.24 -0.04 2.79 3.17 2oosA1 ASN 415 HD21 0.03 -0.04 -0.35 -0.04 7.03 6.63 2oosA1 ASN 415 HD22 0.03 0.11 -0.14 -0.04 7.74 7.70 2oosA1 GLY 416 H 0.02 -0.08 -0.35 -0.55 8.43 7.48 2oosA1 GLY 416 HA2 -0.02 0.02 0.28 -0.51 4.01 3.78 2oosA1 GLY 416 HA3 -0.01 0.22 0.66 -0.51 4.01 4.37 2oosA1 LEU 417 H 0.02 0.41 -0.19 -0.55 8.37 8.07 2oosA1 LEU 417 HA 0.03 0.14 0.19 -0.75 4.35 3.96 2oosA1 LEU 417 HB2 0.07 0.18 0.19 -0.04 1.64 2.03 2oosA1 LEU 417 HB3 0.05 -0.07 -0.06 -0.04 1.64 1.53 2oosA1 LEU 417 HG 0.12 0.05 0.07 -0.04 1.64 1.84 2oosA1 LEU 417 HD13 0.21 -0.02 -0.05 -0.04 0.93 1.03 2oosA1 LEU 417 HD23 0.18 0.03 -0.16 -0.04 0.89 0.89 2oosA1 ASN 418 H -0.11 -0.04 -0.30 -0.55 8.53 7.53 2oosA1 ASN 418 HA -0.29 0.08 0.36 -0.75 4.76 4.15 2oosA1 ASN 418 HB2 -1.10 0.04 0.01 -0.04 2.88 1.79 2oosA1 ASN 418 HB3 -0.53 -0.10 0.00 -0.04 2.79 2.12 2oosA1 ASN 418 HD21 -0.18 0.04 -0.10 -0.04 7.03 6.74 2oosA1 ASN 418 HD22 -0.12 -0.14 -0.16 -0.04 7.74 7.28 2oosA1 ILE 419 H -0.10 0.43 -0.46 -0.55 8.25 7.57 2oosA1 ILE 419 HA -0.11 0.07 0.41 -0.75 4.18 3.80 2oosA1 ILE 419 HB -0.05 -0.03 0.10 -0.04 1.89 1.86 2oosA1 ILE 419 HG12 -0.03 0.32 0.08 -0.04 1.49 1.82 2oosA1 ILE 419 HG13 -0.01 -0.00 -0.34 -0.04 1.21 0.82 2oosA1 ILE 419 HG23 -0.10 -0.04 -0.00 -0.04 0.93 0.75 2oosA1 ILE 419 HD13 -0.02 -0.04 0.01 -0.04 0.88 0.80 2oosA1 MET 420 H 0.00 0.40 -0.26 -0.55 8.47 8.07 2oosA1 MET 420 HA 0.06 -0.01 0.35 -0.75 4.52 4.16 2oosA1 MET 420 HB2 0.07 0.06 -0.02 -0.04 2.15 2.22 2oosA1 MET 420 HB3 0.06 0.01 -0.19 -0.04 2.03 1.87 2oosA1 MET 420 HG2 0.04 -0.01 0.03 -0.04 2.63 2.65 2oosA1 MET 420 HG3 0.06 0.13 -0.04 -0.04 2.56 2.66 2oosA1 MET 420 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.08 2oosA1 PHE 421 H 0.18 0.07 0.11 -0.55 8.34 8.14 2oosA1 PHE 421 HA 0.00 0.18 0.86 -0.75 4.62 4.91 2oosA1 PHE 421 HB2 -0.01 0.04 0.10 -0.04 3.15 3.24 2oosA1 PHE 421 HB3 -0.00 -0.11 0.23 -0.04 3.06 3.14 2oosA1 PHE 421 HD2 -0.00 0.03 0.04 -0.04 7.28 7.31 2oosA1 PHE 421 HE2 -0.00 -0.02 -0.01 -0.04 7.38 7.30 2oosA1 PHE 421 HZ -0.00 -0.03 -0.01 -0.04 7.32 7.23 2oosA1 LEU 422 H -0.02 0.07 0.12 -0.55 8.37 8.00 2oosA1 LEU 422 HA -0.24 0.19 0.75 -0.75 4.35 4.30 2oosA1 LEU 422 HB2 -0.16 0.05 0.06 -0.04 1.64 1.54 2oosA1 LEU 422 HB3 -0.23 0.04 0.10 -0.04 1.64 1.51 2oosA1 LEU 422 HG -0.90 -0.11 -0.01 -0.04 1.64 0.58 2oosA1 LEU 422 HD13 -0.20 -0.00 0.01 -0.04 0.93 0.70 2oosA1 LEU 422 HD23 -0.76 0.01 -0.06 -0.04 0.89 0.04 2oosA1 PRO 423 HA -0.42 0.07 0.50 -0.51 4.44 4.08 2oosA1 PRO 423 HB2 -0.13 -0.02 0.03 -0.04 2.28 2.11 2oosA1 PRO 423 HB3 -0.61 0.02 0.09 -0.04 2.02 1.48 2oosA1 PRO 423 HG2 -0.10 0.01 0.08 -0.04 2.03 1.98 2oosA1 PRO 423 HG3 -0.21 0.06 0.07 -0.04 2.03 1.91 2oosA1 PRO 423 HD2 -0.14 0.05 0.22 -0.04 3.68 3.77 2oosA1 PRO 423 HD3 -0.09 0.22 0.14 -0.04 3.65 3.87 2oosA1 ASP 424 H 0.16 0.16 0.11 -0.55 8.40 8.28 2oosA1 ASP 424 HA 0.02 0.23 0.68 -0.75 4.63 4.81 2oosA1 ASP 424 HB2 0.04 -0.02 0.18 -0.04 2.71 2.87 2oosA1 ASP 424 HB3 0.06 0.06 0.07 -0.04 2.70 2.84 2oosA1 ASP 425 H 0.09 0.02 -0.53 -0.55 8.40 7.44 2oosA1 ASP 425 HA 0.07 0.08 0.05 -0.75 4.63 4.09 2oosA1 ASP 425 HB2 0.04 0.03 -0.04 -0.04 2.71 2.70 2oosA1 ASP 425 HB3 0.05 0.02 0.02 -0.04 2.70 2.74