============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 40 1.000 28.581 52.362 60.802 -99.200 -91.000 PHE 42 1.000 30.404 41.309 59.397 -99.200 -91.000 PHE 46 1.000 36.464 45.617 52.064 -99.200 -91.000 PHE 58 1.000 33.252 44.050 31.786 -99.200 -91.000 HIS 68 0.900 43.974 44.904 30.265 -99.200 -91.000 PHE 71 1.000 41.759 49.664 22.596 -99.200 -91.000 TYR 82 0.840 54.774 46.330 30.283 -99.200 -91.000 TYR 87 0.840 50.196 57.074 25.223 -99.200 -91.000 TYR 100 0.840 55.516 53.323 20.824 -99.200 -91.000 PHE 103 1.000 54.758 55.370 27.985 -99.200 -91.000 HIS 110 0.900 64.177 59.565 32.809 -99.200 -91.000 HIS 114 0.900 72.378 57.746 43.386 -99.200 -91.000 PHE 121 1.000 69.831 45.320 43.417 -99.200 -91.000 HIS 122 0.900 77.288 44.168 45.334 -99.200 -91.000 PHE 124 1.000 68.348 43.275 50.231 -99.200 -91.000 HIS 129 0.900 61.948 33.711 46.202 -99.200 -91.000 PHE 144 1.000 68.822 55.100 47.804 -99.200 -91.000 TYR 145 0.840 64.546 57.012 42.571 -99.200 -91.000 HIS 146 0.900 65.128 63.884 48.516 -99.200 -91.000 HIS 156 0.900 56.512 65.775 44.176 -99.200 -91.000 PHE 162 1.000 57.349 58.594 31.808 -99.200 -91.000 TYR 176 0.840 68.947 35.272 36.371 -99.200 -91.000 TYR 178 0.840 73.734 40.045 45.797 -99.200 -91.000 PHE 184 1.000 74.043 43.595 40.610 -99.200 -91.000 TYR 186 0.840 76.010 49.889 34.556 -99.200 -91.000 TYR 193 0.840 59.558 47.623 29.703 -99.200 -91.000 PHE 197 1.000 63.515 41.128 32.582 -99.200 -91.000 PHE 202 1.000 68.126 34.949 30.145 -99.200 -91.000 TYR 209 0.840 71.423 36.909 25.595 -99.200 -91.000 HIS 226 0.900 51.651 37.356 33.525 -99.200 -91.000 HIS 229 0.900 43.180 38.938 36.204 -99.200 -91.000 PHE 249 1.000 59.325 55.762 43.931 -99.200 -91.000 TRP 260 1.040 57.136 36.765 47.915 -99.200 -91.000 TRP6 260 1.020 57.462 34.731 46.768 -99.200 -91.000 HIS 264 0.900 55.307 34.833 51.384 -99.200 -91.000 HIS 283 0.900 60.912 11.718 38.887 -99.200 -91.000 PHE 287 1.000 52.088 6.230 40.316 -99.200 -91.000 PHE 288 1.000 56.973 12.612 43.225 -99.200 -91.000 PHE 298 1.000 45.516 21.178 41.960 -99.200 -91.000 PHE 303 1.000 47.716 22.494 36.624 -99.200 -91.000 HIS 305 0.900 42.558 33.991 38.514 -99.200 -91.000 TYR 308 0.840 39.366 35.558 33.656 -99.200 -91.000 TYR 311 0.840 37.704 31.433 27.988 -99.200 -91.000 HIS 323 0.900 53.363 25.486 17.853 -99.200 -91.000 TYR 351 0.840 41.845 16.597 42.671 -99.200 -91.000 PHE 352 1.000 44.378 18.502 37.756 -99.200 -91.000 TYR 358 0.840 40.197 27.946 34.356 -99.200 -91.000 PHE 363 1.000 50.240 24.019 32.043 -99.200 -91.000 TYR 364 0.840 48.579 27.139 28.486 -99.200 -91.000 PHE 379 1.000 59.292 30.724 36.166 -99.200 -91.000 PHE 383 1.000 54.391 35.420 36.058 -99.200 -91.000 TRP 391 1.040 50.117 46.517 41.295 -99.200 -91.000 TRP6 391 1.020 52.191 45.419 41.613 -99.200 -91.000 HIS 394 0.900 43.190 49.313 38.766 -99.200 -91.000 TRP 395 1.040 49.251 55.498 44.020 -99.200 -91.000 TRP6 395 1.020 50.493 57.243 43.017 -99.200 -91.000 HIS 399 0.900 46.831 59.593 44.957 -99.200 -91.000 TYR 412 0.840 34.709 46.053 71.011 -99.200 -91.000 TYR 415 0.840 36.651 40.570 78.057 -99.200 -91.000 PHE 420 1.000 45.844 47.229 83.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1owbB1 ALA 1001 HA -0.00 -0.10 0.17 -0.75 4.34 3.65 1owbB1 ALA 1001 HB3 -0.00 -0.03 -0.03 -0.04 1.41 1.30 1owbB1 ASP 1002 H 0.00 0.02 0.01 -0.55 8.40 7.88 1owbB1 ASP 1002 HA 0.00 0.23 0.75 -0.75 4.63 4.85 1owbB1 ASP 1002 HB2 0.00 0.06 0.06 -0.04 2.71 2.79 1owbB1 ASP 1002 HB3 0.00 -0.16 0.19 -0.04 2.70 2.70 1owbB1 THR 1003 H 0.00 0.15 0.03 -0.55 8.28 7.92 1owbB1 THR 1003 HA 0.00 0.22 0.78 -0.75 4.39 4.64 1owbB1 THR 1003 HB 0.00 0.02 0.03 -0.04 4.32 4.34 1owbB1 THR 1003 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 1owbB1 LYS 1004 H 0.00 0.18 -0.53 -0.55 8.42 7.52 1owbB1 LYS 1004 HA 0.00 0.15 0.40 -0.75 4.32 4.11 1owbB1 LYS 1004 HB2 -0.00 0.07 -0.01 -0.04 1.87 1.89 1owbB1 LYS 1004 HB3 -0.00 0.08 0.10 -0.04 1.79 1.92 1owbB1 LYS 1004 HG2 0.00 -0.34 -0.01 -0.04 1.46 1.07 1owbB1 LYS 1004 HG3 -0.00 0.11 0.01 -0.04 1.46 1.54 1owbB1 LYS 1004 HD2 0.00 0.08 -0.09 -0.04 1.69 1.64 1owbB1 LYS 1004 HD3 0.00 0.03 -0.30 -0.04 1.68 1.37 1owbB1 LYS 1004 HE2 0.01 0.05 -0.04 -0.04 2.99 2.97 1owbB1 LYS 1004 HE3 0.00 -0.17 0.00 -0.04 2.99 2.79 1owbB1 ALA 1005 H 0.00 0.08 -0.76 -0.55 8.40 7.18 1owbB1 ALA 1005 HA -0.00 0.13 0.65 -0.75 4.34 4.37 1owbB1 ALA 1005 HB3 0.00 -0.02 0.08 -0.04 1.41 1.42 1owbB1 LYS 1006 H 0.00 0.11 0.13 -0.55 8.42 8.11 1owbB1 LYS 1006 HA 0.00 0.18 0.70 -0.75 4.32 4.45 1owbB1 LYS 1006 HB2 0.00 -0.02 0.18 -0.04 1.87 1.99 1owbB1 LYS 1006 HB3 0.00 0.04 -0.03 -0.04 1.79 1.76 1owbB1 LYS 1006 HG2 0.00 -0.10 -0.07 -0.04 1.46 1.25 1owbB1 LYS 1006 HG3 0.00 -0.01 -0.12 -0.04 1.46 1.29 1owbB1 LYS 1006 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.57 1owbB1 LYS 1006 HD3 0.00 0.03 -0.10 -0.04 1.68 1.57 1owbB1 LYS 1006 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 1owbB1 LYS 1006 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 1owbB1 LEU 1007 H 0.01 0.47 0.37 -0.55 8.37 8.67 1owbB1 LEU 1007 HA 0.01 0.09 0.63 -0.75 4.35 4.32 1owbB1 LEU 1007 HB2 0.01 -0.02 0.05 -0.04 1.64 1.65 1owbB1 LEU 1007 HB3 0.01 0.13 -0.11 -0.04 1.64 1.63 1owbB1 LEU 1007 HG 0.01 -0.04 0.02 -0.04 1.64 1.59 1owbB1 LEU 1007 HD13 0.01 -0.00 -0.19 -0.04 0.93 0.71 1owbB1 LEU 1007 HD23 0.01 -0.00 -0.34 -0.04 0.89 0.51 1owbB1 THR 1008 H 0.01 0.20 0.16 -0.55 8.28 8.11 1owbB1 THR 1008 HA 0.01 0.39 1.19 -0.75 4.39 5.22 1owbB1 THR 1008 HB 0.01 -0.06 -0.12 -0.04 4.32 4.11 1owbB1 THR 1008 HG23 0.00 -0.00 -0.21 -0.04 1.22 0.97 1owbB1 LEU 1009 H 0.01 0.71 0.35 -0.55 8.37 8.89 1owbB1 LEU 1009 HA 0.01 0.14 0.85 -0.75 4.35 4.60 1owbB1 LEU 1009 HB2 0.02 0.01 0.01 -0.04 1.64 1.64 1owbB1 LEU 1009 HB3 0.01 -0.00 0.19 -0.04 1.64 1.80 1owbB1 LEU 1009 HG 0.01 -0.01 -0.27 -0.04 1.64 1.34 1owbB1 LEU 1009 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 1owbB1 LEU 1009 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.78 1owbB1 ASN 1010 H 0.01 0.26 0.09 -0.55 8.53 8.34 1owbB1 ASN 1010 HA 0.00 0.35 0.94 -0.75 4.76 5.30 1owbB1 ASN 1010 HB2 0.00 0.05 -0.01 -0.04 2.88 2.88 1owbB1 ASN 1010 HB3 0.00 -0.00 -0.26 -0.04 2.79 2.48 1owbB1 ASN 1010 HD21 0.00 -0.02 -0.19 -0.04 7.03 6.78 1owbB1 ASN 1010 HD22 0.01 0.07 -0.09 -0.04 7.74 7.68 1owbB1 GLY 1011 H -0.00 0.14 0.23 -0.55 8.43 8.26 1owbB1 GLY 1011 HA2 -0.00 0.21 0.85 -0.51 4.01 4.56 1owbB1 GLY 1011 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 1owbB1 ASP 1012 H -0.00 -0.21 0.30 -0.55 8.40 7.94 1owbB1 ASP 1012 HA -0.00 0.17 0.53 -0.75 4.63 4.58 1owbB1 ASP 1012 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.67 1owbB1 ASP 1012 HB3 -0.01 0.01 0.10 -0.04 2.70 2.76 1owbB1 THR 1013 H -0.00 -0.11 0.33 -0.55 8.28 7.95 1owbB1 THR 1013 HA -0.00 0.15 0.60 -0.75 4.39 4.38 1owbB1 THR 1013 HB -0.00 0.05 -0.01 -0.04 4.32 4.31 1owbB1 THR 1013 HG23 -0.00 0.00 0.11 -0.04 1.22 1.29 1owbB1 ALA 1014 H 0.00 0.12 0.12 -0.55 8.40 8.09 1owbB1 ALA 1014 HA 0.00 0.22 0.50 -0.75 4.34 4.30 1owbB1 ALA 1014 HB3 0.00 -0.00 -0.01 -0.04 1.41 1.36 1owbB1 VAL 1015 H 0.00 0.15 0.17 -0.55 8.24 8.01 1owbB1 VAL 1015 HA 0.00 0.14 0.82 -0.75 4.13 4.35 1owbB1 VAL 1015 HB 0.01 -0.11 0.27 -0.04 2.12 2.25 1owbB1 VAL 1015 HG13 0.01 0.01 -0.09 -0.04 0.97 0.87 1owbB1 VAL 1015 HG23 0.00 0.06 -0.08 -0.04 0.95 0.88 1owbB1 GLU 1016 H 0.00 0.17 0.11 -0.55 8.60 8.33 1owbB1 GLU 1016 HA 0.01 0.31 0.92 -0.75 4.29 4.77 1owbB1 GLU 1016 HB2 0.00 -0.01 0.14 -0.04 2.09 2.19 1owbB1 GLU 1016 HB3 0.00 0.03 0.01 -0.04 1.99 1.99 1owbB1 GLU 1016 HG2 0.00 0.01 -0.09 -0.04 2.34 2.22 1owbB1 GLU 1016 HG3 0.00 -0.05 -0.05 -0.04 2.34 2.20 1owbB1 LEU 1017 H 0.01 0.77 0.47 -0.55 8.37 9.07 1owbB1 LEU 1017 HA 0.01 0.13 0.96 -0.75 4.35 4.70 1owbB1 LEU 1017 HB2 0.01 -0.07 0.01 -0.04 1.64 1.56 1owbB1 LEU 1017 HB3 0.01 0.19 0.06 -0.04 1.64 1.86 1owbB1 LEU 1017 HG 0.01 -0.00 -0.31 -0.04 1.64 1.30 1owbB1 LEU 1017 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 1owbB1 LEU 1017 HD23 0.02 0.07 0.00 -0.04 0.89 0.94 1owbB1 ASP 1018 H 0.01 0.13 0.22 -0.55 8.40 8.21 1owbB1 ASP 1018 HA 0.00 0.20 0.76 -0.75 4.63 4.84 1owbB1 ASP 1018 HB2 0.00 -0.09 0.08 -0.04 2.71 2.66 1owbB1 ASP 1018 HB3 -0.00 0.11 0.05 -0.04 2.70 2.81 1owbB1 VAL 1019 H 0.00 0.45 0.17 -0.55 8.24 8.31 1owbB1 VAL 1019 HA 0.00 0.25 1.11 -0.75 4.13 4.74 1owbB1 VAL 1019 HB 0.01 -0.04 -0.14 -0.04 2.12 1.90 1owbB1 VAL 1019 HG13 0.00 0.09 -0.28 -0.04 0.97 0.73 1owbB1 VAL 1019 HG23 0.00 -0.01 -0.23 -0.04 0.95 0.67 1owbB1 LEU 1020 H 0.00 0.35 0.21 -0.55 8.37 8.39 1owbB1 LEU 1020 HA -0.00 0.13 0.79 -0.75 4.35 4.52 1owbB1 LEU 1020 HB2 -0.00 -0.08 0.05 -0.04 1.64 1.57 1owbB1 LEU 1020 HB3 -0.01 0.07 0.00 -0.04 1.64 1.67 1owbB1 LEU 1020 HG -0.01 0.03 -0.03 -0.04 1.64 1.58 1owbB1 LEU 1020 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.75 1owbB1 LEU 1020 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 1owbB1 LYS 1021 H -0.01 0.18 0.18 -0.55 8.42 8.22 1owbB1 LYS 1021 HA -0.00 0.07 0.95 -0.75 4.32 4.58 1owbB1 LYS 1021 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 1owbB1 LYS 1021 HB3 -0.01 0.09 0.05 -0.04 1.79 1.87 1owbB1 LYS 1021 HG2 -0.00 -0.03 -0.15 -0.04 1.46 1.23 1owbB1 LYS 1021 HG3 -0.01 0.06 0.05 -0.04 1.46 1.53 1owbB1 LYS 1021 HD2 -0.01 -0.07 0.01 -0.04 1.69 1.58 1owbB1 LYS 1021 HD3 -0.01 0.07 0.03 -0.04 1.68 1.73 1owbB1 LYS 1021 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.97 1owbB1 LYS 1021 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 1owbB1 GLY 1022 H -0.01 0.15 0.10 -0.55 8.43 8.12 1owbB1 GLY 1022 HA2 -0.02 0.10 0.73 -0.51 4.01 4.31 1owbB1 GLY 1022 HA3 -0.01 0.16 0.31 -0.51 4.01 3.97 1owbB1 THR 1023 H -0.05 0.12 0.15 -0.55 8.28 7.96 1owbB1 THR 1023 HA -0.06 0.14 0.53 -0.75 4.39 4.24 1owbB1 THR 1023 HB -0.09 0.00 0.08 -0.04 4.32 4.28 1owbB1 THR 1023 HG23 -0.05 0.01 0.02 -0.04 1.22 1.16 1owbB1 LEU 1024 H -0.10 0.19 -0.11 -0.55 8.37 7.80 1owbB1 LEU 1024 HA -0.23 0.15 0.52 -0.75 4.35 4.03 1owbB1 LEU 1024 HB2 -0.58 -0.05 -0.11 -0.04 1.64 0.86 1owbB1 LEU 1024 HB3 -1.45 -0.07 -0.03 -0.04 1.64 0.05 1owbB1 LEU 1024 HG -0.33 0.11 -0.30 -0.04 1.64 1.08 1owbB1 LEU 1024 HD13 -0.69 -0.02 -0.12 -0.04 0.93 0.06 1owbB1 LEU 1024 HD23 -0.38 0.01 0.04 -0.04 0.89 0.52 1owbB1 GLY 1025 H -0.08 0.07 0.06 -0.55 8.43 7.94 1owbB1 GLY 1025 HA2 0.21 -0.02 0.34 -0.51 4.01 4.03 1owbB1 GLY 1025 HA3 0.32 0.06 0.39 -0.51 4.01 4.27 1owbB1 GLN 1026 H 0.09 0.05 0.18 -0.55 8.47 8.24 1owbB1 GLN 1026 HA 0.03 0.04 0.49 -0.75 4.36 4.16 1owbB1 GLN 1026 HB2 0.04 -0.05 0.16 -0.04 2.15 2.26 1owbB1 GLN 1026 HB3 0.02 0.24 0.06 -0.04 2.02 2.30 1owbB1 GLN 1026 HG2 0.04 -0.09 0.06 -0.04 2.40 2.36 1owbB1 GLN 1026 HG3 0.02 0.02 0.07 -0.04 2.39 2.46 1owbB1 GLN 1026 HE21 0.02 -0.01 0.02 -0.04 6.97 6.95 1owbB1 GLN 1026 HE22 0.02 -0.01 0.03 -0.04 7.69 7.68 1owbB1 ASP 1027 H 0.02 0.04 0.21 -0.55 8.40 8.12 1owbB1 ASP 1027 HA 0.01 0.09 0.78 -0.75 4.63 4.75 1owbB1 ASP 1027 HB2 0.01 -0.09 0.06 -0.04 2.71 2.64 1owbB1 ASP 1027 HB3 0.00 0.27 0.10 -0.04 2.70 3.03 1owbB1 VAL 1028 H 0.01 0.51 0.29 -0.55 8.24 8.50 1owbB1 VAL 1028 HA 0.01 0.24 1.03 -0.75 4.13 4.66 1owbB1 VAL 1028 HB 0.01 -0.00 0.04 -0.04 2.12 2.13 1owbB1 VAL 1028 HG13 0.01 0.02 -0.23 -0.04 0.97 0.73 1owbB1 VAL 1028 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 1owbB1 ILE 1029 H 0.01 0.18 0.14 -0.55 8.25 8.03 1owbB1 ILE 1029 HA 0.01 0.24 0.83 -0.75 4.18 4.50 1owbB1 ILE 1029 HB 0.01 -0.03 0.12 -0.04 1.89 1.96 1owbB1 ILE 1029 HG12 0.01 0.06 -0.13 -0.04 1.49 1.39 1owbB1 ILE 1029 HG13 0.01 -0.05 -0.05 -0.04 1.21 1.07 1owbB1 ILE 1029 HG23 0.01 0.01 -0.27 -0.04 0.93 0.64 1owbB1 ILE 1029 HD13 0.02 0.00 -0.05 -0.04 0.88 0.81 1owbB1 ASP 1030 H 0.00 0.79 0.28 -0.55 8.40 8.93 1owbB1 ASP 1030 HA 0.00 0.02 0.50 -0.75 4.63 4.40 1owbB1 ASP 1030 HB2 -0.00 0.02 0.03 -0.04 2.71 2.73 1owbB1 ASP 1030 HB3 0.00 -0.05 0.21 -0.04 2.70 2.82 1owbB1 ILE 1031 H 0.00 0.20 0.21 -0.55 8.25 8.12 1owbB1 ILE 1031 HA 0.02 0.22 0.90 -0.75 4.18 4.57 1owbB1 ILE 1031 HB 0.04 -0.05 0.17 -0.04 1.89 2.01 1owbB1 ILE 1031 HG12 0.01 0.10 0.06 -0.04 1.49 1.62 1owbB1 ILE 1031 HG13 0.01 0.01 -0.12 -0.04 1.21 1.07 1owbB1 ILE 1031 HG23 0.03 0.07 -0.22 -0.04 0.93 0.77 1owbB1 ILE 1031 HD13 0.04 -0.00 0.01 -0.04 0.88 0.88 1owbB1 ARG 1032 H 0.00 0.12 -0.03 -0.55 8.46 8.00 1owbB1 ARG 1032 HA 0.00 0.14 0.42 -0.75 4.34 4.14 1owbB1 ARG 1032 HB2 -0.00 -0.03 0.10 -0.04 1.90 1.93 1owbB1 ARG 1032 HB3 -0.01 0.09 0.02 -0.04 1.80 1.86 1owbB1 ARG 1032 HG2 -0.02 0.09 0.04 -0.04 1.67 1.73 1owbB1 ARG 1032 HG3 -0.01 -0.13 0.06 -0.04 1.67 1.55 1owbB1 ARG 1032 HD2 -0.02 0.06 0.01 -0.04 3.22 3.23 1owbB1 ARG 1032 HD3 -0.02 0.05 -0.00 -0.04 3.22 3.20 1owbB1 THR 1033 H 0.02 0.09 -0.15 -0.55 8.28 7.68 1owbB1 THR 1033 HA 0.02 0.22 0.69 -0.75 4.39 4.57 1owbB1 THR 1033 HB 0.02 0.06 0.11 -0.04 4.32 4.46 1owbB1 THR 1033 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.16 1owbB1 LEU 1034 H 0.04 0.27 -0.51 -0.55 8.37 7.63 1owbB1 LEU 1034 HA 0.04 0.07 0.38 -0.75 4.35 4.09 1owbB1 LEU 1034 HB2 0.07 0.24 0.17 -0.04 1.64 2.07 1owbB1 LEU 1034 HB3 0.10 0.22 -0.04 -0.04 1.64 1.88 1owbB1 LEU 1034 HG 0.04 -0.05 0.00 -0.04 1.64 1.59 1owbB1 LEU 1034 HD13 0.06 -0.00 -0.09 -0.04 0.93 0.85 1owbB1 LEU 1034 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 1owbB1 GLY 1035 H 0.14 0.19 0.02 -0.55 8.43 8.24 1owbB1 GLY 1035 HA2 0.47 0.18 0.19 -0.51 4.01 4.34 1owbB1 GLY 1035 HA3 0.35 0.05 0.26 -0.51 4.01 4.17 1owbB1 SER 1036 H 0.09 0.12 -0.75 -0.55 8.46 7.37 1owbB1 SER 1036 HA 0.08 0.07 0.38 -0.75 4.49 4.26 1owbB1 SER 1036 HB2 0.04 0.18 0.03 -0.04 3.95 4.15 1owbB1 SER 1036 HB3 0.03 -0.03 0.14 -0.04 3.93 4.04 1owbB1 LYS 1037 H 0.06 0.14 -0.88 -0.55 8.42 7.19 1owbB1 LYS 1037 HA 0.01 0.13 0.78 -0.75 4.32 4.48 1owbB1 LYS 1037 HB2 0.01 0.20 0.14 -0.04 1.87 2.19 1owbB1 LYS 1037 HB3 -0.01 -0.10 0.15 -0.04 1.79 1.80 1owbB1 LYS 1037 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 1owbB1 LYS 1037 HG3 0.02 0.13 -0.24 -0.04 1.46 1.34 1owbB1 LYS 1037 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1owbB1 LYS 1037 HD3 0.00 -0.06 0.02 -0.04 1.68 1.60 1owbB1 LYS 1037 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 1owbB1 LYS 1037 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1owbB1 GLY 1038 H 0.02 0.41 -0.09 -0.55 8.43 8.22 1owbB1 GLY 1038 HA2 -0.28 0.04 0.37 -0.51 4.01 3.63 1owbB1 GLY 1038 HA3 -0.18 0.15 0.78 -0.51 4.01 4.25 1owbB1 VAL 1039 H -0.09 0.17 -0.37 -0.55 8.24 7.40 1owbB1 VAL 1039 HA -0.18 0.05 0.50 -0.75 4.13 3.76 1owbB1 VAL 1039 HB -0.04 0.01 -0.01 -0.04 2.12 2.04 1owbB1 VAL 1039 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.87 1owbB1 VAL 1039 HG23 0.03 -0.01 -0.20 -0.04 0.95 0.72 1owbB1 PHE 1040 H -0.03 0.21 0.22 -0.55 8.34 8.19 1owbB1 PHE 1040 HA 0.04 0.11 0.89 -0.75 4.62 4.91 1owbB1 PHE 1040 HB2 0.06 -0.01 0.02 -0.04 3.15 3.18 1owbB1 PHE 1040 HB3 0.07 0.04 0.04 -0.04 3.06 3.18 1owbB1 PHE 1040 HD2 0.04 0.06 -0.17 -0.04 7.28 7.16 1owbB1 PHE 1040 HE2 0.03 -0.00 0.05 -0.04 7.38 7.41 1owbB1 PHE 1040 HZ 0.02 0.01 0.02 -0.04 7.32 7.33 1owbB1 THR 1041 H 0.19 0.12 0.13 -0.55 8.28 8.18 1owbB1 THR 1041 HA 0.15 0.18 0.73 -0.75 4.39 4.69 1owbB1 THR 1041 HB 0.10 0.03 0.01 -0.04 4.32 4.41 1owbB1 THR 1041 HG23 0.09 0.01 -0.09 -0.04 1.22 1.19 1owbB1 PHE 1042 H 0.22 0.23 0.10 -0.55 8.34 8.34 1owbB1 PHE 1042 HA 0.06 0.12 0.80 -0.75 4.62 4.85 1owbB1 PHE 1042 HB2 0.05 0.05 -0.07 -0.04 3.15 3.14 1owbB1 PHE 1042 HB3 0.03 0.01 0.14 -0.04 3.06 3.20 1owbB1 PHE 1042 HD2 0.03 0.01 -0.04 -0.04 7.28 7.24 1owbB1 PHE 1042 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 1owbB1 PHE 1042 HZ -0.01 0.01 -0.00 -0.04 7.32 7.27 1owbB1 ASP 1043 H -0.27 0.16 -0.09 -0.55 8.40 7.65 1owbB1 ASP 1043 HA -0.30 0.22 0.65 -0.75 4.63 4.44 1owbB1 ASP 1043 HB2 -0.00 0.11 -0.42 -0.04 2.71 2.36 1owbB1 ASP 1043 HB3 0.05 -0.00 -0.05 -0.04 2.70 2.66 1owbB1 PRO 1044 HA -0.47 0.05 0.50 -0.51 4.44 4.01 1owbB1 PRO 1044 HB2 -0.25 0.04 0.08 -0.04 2.28 2.11 1owbB1 PRO 1044 HB3 -0.25 0.06 0.09 -0.04 2.02 1.88 1owbB1 PRO 1044 HG2 -0.42 0.08 0.05 -0.04 2.03 1.70 1owbB1 PRO 1044 HG3 -0.64 0.04 0.05 -0.04 2.03 1.43 1owbB1 PRO 1044 HD2 -0.55 0.15 0.10 -0.04 3.68 3.34 1owbB1 PRO 1044 HD3 -1.63 0.07 -0.08 -0.04 3.65 1.97 1owbB1 GLY 1045 H -0.71 0.17 0.20 -0.55 8.43 7.54 1owbB1 GLY 1045 HA2 -0.30 0.03 0.36 -0.51 4.01 3.60 1owbB1 GLY 1045 HA3 -0.20 0.15 0.59 -0.51 4.01 4.03 1owbB1 PHE 1046 H -0.45 0.48 -0.42 -0.55 8.34 7.41 1owbB1 PHE 1046 HA -0.06 0.03 0.27 -0.75 4.62 4.11 1owbB1 PHE 1046 HB2 -0.03 0.13 -0.03 -0.04 3.15 3.18 1owbB1 PHE 1046 HB3 -0.03 0.06 0.18 -0.04 3.06 3.23 1owbB1 PHE 1046 HD2 -0.04 0.03 -0.06 -0.04 7.28 7.17 1owbB1 PHE 1046 HE2 -0.04 0.00 -0.03 -0.04 7.38 7.26 1owbB1 PHE 1046 HZ -0.04 0.03 -0.02 -0.04 7.32 7.26 1owbB1 THR 1047 H -0.02 0.15 -0.44 -0.55 8.28 7.41 1owbB1 THR 1047 HA 0.03 0.15 0.41 -0.75 4.39 4.23 1owbB1 THR 1047 HB -0.01 0.00 0.07 -0.04 4.32 4.35 1owbB1 THR 1047 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 1owbB1 SER 1048 H 0.04 -0.00 -0.52 -0.55 8.46 7.43 1owbB1 SER 1048 HA 0.02 0.22 0.80 -0.75 4.49 4.77 1owbB1 SER 1048 HB2 0.02 -0.02 -0.05 -0.04 3.95 3.87 1owbB1 SER 1048 HB3 0.02 0.00 0.13 -0.04 3.93 4.04 1owbB1 THR 1049 H 0.07 0.51 -0.26 -0.55 8.28 8.05 1owbB1 THR 1049 HA 0.02 0.15 0.95 -0.75 4.39 4.76 1owbB1 THR 1049 HB 0.13 -0.00 0.06 -0.04 4.32 4.46 1owbB1 THR 1049 HG23 -0.05 0.02 -0.22 -0.04 1.22 0.93 1owbB1 ALA 1050 H -0.00 0.15 0.09 -0.55 8.40 8.09 1owbB1 ALA 1050 HA -0.01 0.09 0.67 -0.75 4.34 4.33 1owbB1 ALA 1050 HB3 -0.00 0.03 0.07 -0.04 1.41 1.46 1owbB1 SER 1051 H -0.05 0.16 0.19 -0.55 8.46 8.22 1owbB1 SER 1051 HA -0.14 0.16 0.68 -0.75 4.49 4.43 1owbB1 SER 1051 HB2 -0.16 0.02 0.08 -0.04 3.95 3.84 1owbB1 SER 1051 HB3 -0.25 0.03 0.03 -0.04 3.93 3.70 1owbB1 CYS 1052 H -0.03 0.15 -0.05 -0.55 8.50 8.03 1owbB1 CYS 1052 HA -0.03 0.12 0.41 -0.75 4.58 4.33 1owbB1 CYS 1052 HB2 -0.02 0.08 0.10 -0.04 2.97 3.09 1owbB1 CYS 1052 HB3 -0.03 0.15 -0.36 -0.04 2.97 2.68 1owbB1 GLU 1053 H -0.02 0.25 0.15 -0.55 8.60 8.44 1owbB1 GLU 1053 HA 0.00 0.12 0.76 -0.75 4.29 4.42 1owbB1 GLU 1053 HB2 -0.01 0.00 0.03 -0.04 2.09 2.07 1owbB1 GLU 1053 HB3 -0.02 0.03 0.10 -0.04 1.99 2.06 1owbB1 GLU 1053 HG2 -0.01 0.00 -0.24 -0.04 2.34 2.05 1owbB1 GLU 1053 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.32 1owbB1 SER 1054 H 0.02 0.30 0.16 -0.55 8.46 8.39 1owbB1 SER 1054 HA -0.01 0.20 0.69 -0.75 4.49 4.61 1owbB1 SER 1054 HB2 0.05 0.11 -0.26 -0.04 3.95 3.81 1owbB1 SER 1054 HB3 0.06 0.01 -0.04 -0.04 3.93 3.93 1owbB1 LYS 1055 H -0.04 0.19 0.12 -0.55 8.42 8.14 1owbB1 LYS 1055 HA -0.01 0.18 0.75 -0.75 4.32 4.49 1owbB1 LYS 1055 HB2 -0.04 0.07 0.00 -0.04 1.87 1.86 1owbB1 LYS 1055 HB3 -0.04 0.04 0.12 -0.04 1.79 1.88 1owbB1 LYS 1055 HG2 -0.02 0.03 -0.16 -0.04 1.46 1.27 1owbB1 LYS 1055 HG3 -0.03 -0.08 -0.29 -0.04 1.46 1.02 1owbB1 LYS 1055 HD2 -0.03 0.04 -0.05 -0.04 1.69 1.61 1owbB1 LYS 1055 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.59 1owbB1 LYS 1055 HE2 -0.03 0.01 -0.09 -0.04 2.99 2.84 1owbB1 LYS 1055 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.90 1owbB1 ILE 1056 H -0.04 -0.01 -0.02 -0.55 8.25 7.63 1owbB1 ILE 1056 HA -0.03 0.23 0.57 -0.75 4.18 4.21 1owbB1 ILE 1056 HB -0.18 -0.15 0.17 -0.04 1.89 1.69 1owbB1 ILE 1056 HG12 -0.14 0.20 -0.02 -0.04 1.49 1.49 1owbB1 ILE 1056 HG13 -0.17 -0.20 0.06 -0.04 1.21 0.87 1owbB1 ILE 1056 HG23 -0.05 0.03 -0.08 -0.04 0.93 0.79 1owbB1 ILE 1056 HD13 -0.60 0.03 -0.14 -0.04 0.88 0.13 1owbB1 THR 1057 H 0.10 0.10 0.07 -0.55 8.28 8.00 1owbB1 THR 1057 HA 0.15 0.35 1.10 -0.75 4.39 5.24 1owbB1 THR 1057 HB 0.22 -0.15 0.11 -0.04 4.32 4.46 1owbB1 THR 1057 HG23 0.10 0.03 -0.26 -0.04 1.22 1.05 1owbB1 PHE 1058 H 0.14 0.38 0.16 -0.55 8.34 8.47 1owbB1 PHE 1058 HA -0.00 0.20 0.90 -0.75 4.62 4.97 1owbB1 PHE 1058 HB2 -0.02 0.07 -0.13 -0.04 3.15 3.02 1owbB1 PHE 1058 HB3 -0.03 -0.06 -0.03 -0.04 3.06 2.90 1owbB1 PHE 1058 HD2 -0.02 0.01 -0.21 -0.04 7.28 7.02 1owbB1 PHE 1058 HE2 -0.01 -0.01 -0.19 -0.04 7.38 7.13 1owbB1 PHE 1058 HZ -0.01 -0.04 -0.08 -0.04 7.32 7.15 1owbB1 ILE 1059 H -0.81 0.28 0.11 -0.55 8.25 7.28 1owbB1 ILE 1059 HA -0.38 0.40 0.96 -0.75 4.18 4.41 1owbB1 ILE 1059 HB -0.34 -0.02 0.04 -0.04 1.89 1.52 1owbB1 ILE 1059 HG12 -0.10 0.06 -0.05 -0.04 1.49 1.35 1owbB1 ILE 1059 HG13 -0.17 -0.11 -0.51 -0.04 1.21 0.39 1owbB1 ILE 1059 HG23 -0.32 -0.00 -0.20 -0.04 0.93 0.37 1owbB1 ILE 1059 HD13 -0.44 -0.01 -0.18 -0.04 0.88 0.21 1owbB1 ASP 1060 H -0.23 0.59 0.15 -0.55 8.40 8.36 1owbB1 ASP 1060 HA -0.19 0.18 0.86 -0.75 4.63 4.73 1owbB1 ASP 1060 HB2 0.11 0.06 -0.01 -0.04 2.71 2.83 1owbB1 ASP 1060 HB3 0.04 -0.08 0.20 -0.04 2.70 2.83 1owbB1 GLY 1061 H -0.14 0.28 0.10 -0.55 8.43 8.12 1owbB1 GLY 1061 HA2 -0.03 0.06 0.54 -0.51 4.01 4.07 1owbB1 GLY 1061 HA3 -0.10 0.40 0.53 -0.51 4.01 4.33 1owbB1 ASP 1062 H -0.01 0.15 0.05 -0.55 8.40 8.04 1owbB1 ASP 1062 HA 0.02 0.07 0.58 -0.75 4.63 4.55 1owbB1 ASP 1062 HB2 0.02 -0.04 0.08 -0.04 2.71 2.73 1owbB1 ASP 1062 HB3 0.03 0.08 0.08 -0.04 2.70 2.84 1owbB1 GLU 1063 H 0.02 0.02 -0.45 -0.55 8.60 7.64 1owbB1 GLU 1063 HA 0.05 0.23 0.80 -0.75 4.29 4.62 1owbB1 GLU 1063 HB2 0.05 -0.10 0.06 -0.04 2.09 2.07 1owbB1 GLU 1063 HB3 0.06 0.02 0.02 -0.04 1.99 2.05 1owbB1 GLU 1063 HG2 0.05 -0.04 -0.11 -0.04 2.34 2.20 1owbB1 GLU 1063 HG3 0.06 -0.00 -0.01 -0.04 2.34 2.35 1owbB1 GLY 1064 H -0.01 0.16 -0.15 -0.55 8.43 7.89 1owbB1 GLY 1064 HA2 -0.24 0.04 0.41 -0.51 4.01 3.72 1owbB1 GLY 1064 HA3 -0.77 0.06 0.50 -0.51 4.01 3.28 1owbB1 ILE 1065 H 0.01 0.52 0.10 -0.55 8.25 8.34 1owbB1 ILE 1065 HA -0.01 0.19 0.90 -0.75 4.18 4.51 1owbB1 ILE 1065 HB 0.07 -0.17 0.08 -0.04 1.89 1.83 1owbB1 ILE 1065 HG12 0.06 -0.04 -0.28 -0.04 1.49 1.19 1owbB1 ILE 1065 HG13 0.12 0.00 -0.06 -0.04 1.21 1.23 1owbB1 ILE 1065 HG23 0.17 0.01 -0.23 -0.04 0.93 0.84 1owbB1 ILE 1065 HD13 0.06 0.04 -0.10 -0.04 0.88 0.84 1owbB1 LEU 1066 H -0.01 0.24 0.18 -0.55 8.37 8.23 1owbB1 LEU 1066 HA -0.04 0.30 0.92 -0.75 4.35 4.77 1owbB1 LEU 1066 HB2 0.12 0.02 -0.10 -0.04 1.64 1.65 1owbB1 LEU 1066 HB3 -0.05 -0.12 0.12 -0.04 1.64 1.55 1owbB1 LEU 1066 HG -0.29 -0.03 -0.25 -0.04 1.64 1.03 1owbB1 LEU 1066 HD13 0.07 0.03 -0.07 -0.04 0.93 0.92 1owbB1 LEU 1066 HD23 0.12 0.01 -0.03 -0.04 0.89 0.95 1owbB1 LEU 1067 H -0.04 0.74 0.30 -0.55 8.37 8.83 1owbB1 LEU 1067 HA -0.07 0.29 0.78 -0.75 4.35 4.60 1owbB1 LEU 1067 HB2 0.16 -0.13 -0.03 -0.04 1.64 1.60 1owbB1 LEU 1067 HB3 0.03 -0.05 -0.30 -0.04 1.64 1.27 1owbB1 LEU 1067 HG 0.24 -0.08 -0.38 -0.04 1.64 1.38 1owbB1 LEU 1067 HD13 0.06 0.02 -0.15 -0.04 0.93 0.81 1owbB1 LEU 1067 HD23 0.05 0.07 -0.30 -0.04 0.89 0.68 1owbB1 HIS 1068 H 0.05 0.72 0.10 -0.55 8.41 8.74 1owbB1 HIS 1068 HA 0.06 0.20 0.88 -0.75 4.63 5.02 1owbB1 HIS 1068 HB2 0.12 0.00 0.09 -0.04 3.26 3.44 1owbB1 HIS 1068 HB3 0.07 0.05 -0.04 -0.04 3.20 3.24 1owbB1 HIS 1068 HD2 0.06 -0.01 -0.12 -0.04 6.97 6.85 1owbB1 HIS 1068 HE1 0.10 0.03 -0.24 -0.04 7.75 7.60 1owbB1 ARG 1069 H 0.07 0.93 0.28 -0.55 8.46 9.18 1owbB1 ARG 1069 HA -0.06 0.21 0.41 -0.75 4.34 4.14 1owbB1 ARG 1069 HB2 0.02 0.03 -0.07 -0.04 1.90 1.84 1owbB1 ARG 1069 HB3 -0.10 0.18 0.21 -0.04 1.80 2.05 1owbB1 ARG 1069 HG2 0.04 -0.15 -0.25 -0.04 1.67 1.26 1owbB1 ARG 1069 HG3 0.02 0.14 -0.20 -0.04 1.67 1.58 1owbB1 ARG 1069 HD2 -0.04 0.03 0.12 -0.04 3.22 3.29 1owbB1 ARG 1069 HD3 -0.02 0.15 0.21 -0.04 3.22 3.52 1owbB1 GLY 1070 H -0.06 -0.00 -0.42 -0.55 8.43 7.40 1owbB1 GLY 1070 HA2 -0.12 -0.05 0.19 -0.51 4.01 3.52 1owbB1 GLY 1070 HA3 -0.31 0.20 0.48 -0.51 4.01 3.87 1owbB1 PHE 1071 H -0.13 0.54 -0.50 -0.55 8.34 7.70 1owbB1 PHE 1071 HA 0.01 0.20 0.75 -0.75 4.62 4.83 1owbB1 PHE 1071 HB2 0.05 0.03 0.07 -0.04 3.15 3.26 1owbB1 PHE 1071 HB3 0.02 -0.04 -0.02 -0.04 3.06 2.98 1owbB1 PHE 1071 HD2 0.02 0.02 -0.04 -0.04 7.28 7.24 1owbB1 PHE 1071 HE2 0.01 -0.03 -0.06 -0.04 7.38 7.26 1owbB1 PHE 1071 HZ 0.00 -0.06 0.01 -0.04 7.32 7.23 1owbB1 PRO 1072 HA 0.03 0.27 0.63 -0.51 4.44 4.86 1owbB1 PRO 1072 HB2 0.05 -0.19 0.13 -0.04 2.28 2.23 1owbB1 PRO 1072 HB3 0.04 0.06 0.16 -0.04 2.02 2.23 1owbB1 PRO 1072 HG2 0.06 0.06 0.11 -0.04 2.03 2.22 1owbB1 PRO 1072 HG3 0.06 0.10 0.08 -0.04 2.03 2.23 1owbB1 PRO 1072 HD2 0.15 0.04 0.24 -0.04 3.68 4.07 1owbB1 PRO 1072 HD3 0.14 0.36 0.34 -0.04 3.65 4.46 1owbB1 ILE 1073 H -0.04 0.51 0.28 -0.55 8.25 8.46 1owbB1 ILE 1073 HA 0.07 0.08 0.30 -0.75 4.18 3.88 1owbB1 ILE 1073 HB -0.09 0.06 0.02 -0.04 1.89 1.84 1owbB1 ILE 1073 HG12 0.02 0.01 -0.05 -0.04 1.49 1.43 1owbB1 ILE 1073 HG13 0.03 -0.04 -0.18 -0.04 1.21 0.97 1owbB1 ILE 1073 HG23 -0.04 0.01 -0.01 -0.04 0.93 0.85 1owbB1 ILE 1073 HD13 0.23 0.01 -0.10 -0.04 0.88 0.97 1owbB1 ASP 1074 H 0.01 0.11 -0.20 -0.55 8.40 7.77 1owbB1 ASP 1074 HA 0.00 0.05 0.33 -0.75 4.63 4.25 1owbB1 ASP 1074 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 1owbB1 ASP 1074 HB3 -0.00 0.06 -0.04 -0.04 2.70 2.67 1owbB1 GLN 1075 H 0.02 0.18 -0.23 -0.55 8.47 7.90 1owbB1 GLN 1075 HA -0.01 0.06 0.41 -0.75 4.36 4.07 1owbB1 GLN 1075 HB2 0.03 0.14 0.12 -0.04 2.15 2.40 1owbB1 GLN 1075 HB3 -0.03 0.02 -0.02 -0.04 2.02 1.96 1owbB1 GLN 1075 HG2 0.00 0.01 0.03 -0.04 2.40 2.40 1owbB1 GLN 1075 HG3 0.03 -0.08 0.07 -0.04 2.39 2.37 1owbB1 GLN 1075 HE21 0.06 0.04 0.04 -0.04 6.97 7.06 1owbB1 GLN 1075 HE22 0.04 -0.03 0.04 -0.04 7.69 7.69 1owbB1 LEU 1076 H 0.03 0.40 -0.18 -0.55 8.37 8.07 1owbB1 LEU 1076 HA -0.06 0.03 0.28 -0.75 4.35 3.84 1owbB1 LEU 1076 HB2 0.09 0.09 0.02 -0.04 1.64 1.80 1owbB1 LEU 1076 HB3 0.04 -0.06 -0.10 -0.04 1.64 1.48 1owbB1 LEU 1076 HG 0.09 0.03 -0.13 -0.04 1.64 1.59 1owbB1 LEU 1076 HD13 0.28 0.01 -0.11 -0.04 0.93 1.07 1owbB1 LEU 1076 HD23 -0.12 -0.00 -0.08 -0.04 0.89 0.64 1owbB1 ALA 1077 H 0.03 0.59 -0.16 -0.55 8.40 8.31 1owbB1 ALA 1077 HA 0.03 -0.03 0.30 -0.75 4.34 3.89 1owbB1 ALA 1077 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 1owbB1 THR 1078 H -0.00 0.39 -0.24 -0.55 8.28 7.88 1owbB1 THR 1078 HA 0.00 0.10 0.61 -0.75 4.39 4.34 1owbB1 THR 1078 HB -0.01 0.10 0.16 -0.04 4.32 4.53 1owbB1 THR 1078 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.03 1owbB1 ASP 1079 H -0.03 0.60 0.05 -0.55 8.40 8.47 1owbB1 ASP 1079 HA -0.03 0.22 0.94 -0.75 4.63 5.00 1owbB1 ASP 1079 HB2 -0.07 0.04 0.07 -0.04 2.71 2.72 1owbB1 ASP 1079 HB3 -0.06 -0.05 0.17 -0.04 2.70 2.72 1owbB1 SER 1080 H -0.03 0.32 -0.31 -0.55 8.46 7.90 1owbB1 SER 1080 HA -0.07 0.14 0.83 -0.75 4.49 4.64 1owbB1 SER 1080 HB2 -0.09 -0.03 -0.10 -0.04 3.95 3.68 1owbB1 SER 1080 HB3 -0.04 0.19 0.10 -0.04 3.93 4.14 1owbB1 ASN 1081 H -0.01 0.18 0.20 -0.55 8.53 8.35 1owbB1 ASN 1081 HA 0.07 0.22 0.40 -0.75 4.76 4.69 1owbB1 ASN 1081 HB2 0.11 -0.07 0.18 -0.04 2.88 3.06 1owbB1 ASN 1081 HB3 0.05 0.28 -0.03 -0.04 2.79 3.05 1owbB1 ASN 1081 HD21 0.27 0.03 -0.01 -0.04 7.03 7.27 1owbB1 ASN 1081 HD22 0.14 0.06 0.01 -0.04 7.74 7.91 1owbB1 TYR 1082 H 0.18 0.24 0.15 -0.55 8.29 8.31 1owbB1 TYR 1082 HA -0.04 0.09 0.38 -0.75 4.56 4.25 1owbB1 TYR 1082 HB2 -0.01 0.14 0.18 -0.04 3.06 3.32 1owbB1 TYR 1082 HB3 -0.11 -0.09 0.14 -0.04 2.98 2.88 1owbB1 TYR 1082 HD2 -0.53 -0.05 -0.24 -0.04 7.15 6.29 1owbB1 TYR 1082 HE2 -0.23 0.14 -0.00 -0.04 6.85 6.71 1owbB1 LEU 1083 H 0.07 0.06 -0.15 -0.55 8.37 7.81 1owbB1 LEU 1083 HA -0.11 0.16 0.48 -0.75 4.35 4.12 1owbB1 LEU 1083 HB2 0.20 -0.05 0.08 -0.04 1.64 1.82 1owbB1 LEU 1083 HB3 0.25 0.07 -0.02 -0.04 1.64 1.90 1owbB1 LEU 1083 HG -0.02 -0.11 0.06 -0.04 1.64 1.54 1owbB1 LEU 1083 HD13 0.15 0.02 0.04 -0.04 0.93 1.10 1owbB1 LEU 1083 HD23 -0.10 0.04 -0.02 -0.04 0.89 0.77 1owbB1 GLU 1084 H 0.10 0.15 -0.11 -0.55 8.60 8.20 1owbB1 GLU 1084 HA 0.10 0.10 0.56 -0.75 4.29 4.29 1owbB1 GLU 1084 HB2 -0.04 -0.01 0.10 -0.04 2.09 2.11 1owbB1 GLU 1084 HB3 -0.04 -0.04 0.15 -0.04 1.99 2.02 1owbB1 GLU 1084 HG2 -0.08 0.01 -0.09 -0.04 2.34 2.14 1owbB1 GLU 1084 HG3 -0.11 -0.00 0.10 -0.04 2.34 2.29 1owbB1 VAL 1085 H -0.07 0.49 -0.10 -0.55 8.24 8.01 1owbB1 VAL 1085 HA -0.04 0.05 0.40 -0.75 4.13 3.78 1owbB1 VAL 1085 HB -0.14 0.08 0.09 -0.04 2.12 2.11 1owbB1 VAL 1085 HG13 -0.11 0.01 -0.11 -0.04 0.97 0.72 1owbB1 VAL 1085 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 1owbB1 CYS 1086 H -0.31 0.54 -0.12 -0.55 8.50 8.06 1owbB1 CYS 1086 HA -0.27 0.01 0.35 -0.75 4.58 3.91 1owbB1 CYS 1086 HB2 -0.14 0.10 0.20 -0.04 2.97 3.09 1owbB1 CYS 1086 HB3 -0.04 -0.02 -0.03 -0.04 2.97 2.84 1owbB1 TYR 1087 H -0.22 0.44 -0.22 -0.55 8.29 7.74 1owbB1 TYR 1087 HA -0.67 0.01 0.40 -0.75 4.56 3.55 1owbB1 TYR 1087 HB2 -0.81 0.02 0.16 -0.04 3.06 2.39 1owbB1 TYR 1087 HB3 -0.26 0.14 0.18 -0.04 2.98 3.01 1owbB1 TYR 1087 HD2 -0.44 0.10 -0.19 -0.04 7.15 6.58 1owbB1 TYR 1087 HE2 -0.01 0.07 -0.17 -0.04 6.85 6.69 1owbB1 ILE 1088 H 0.00 0.41 -0.29 -0.55 8.25 7.82 1owbB1 ILE 1088 HA 0.10 0.21 0.33 -0.75 4.18 4.07 1owbB1 ILE 1088 HB 0.06 0.06 0.10 -0.04 1.89 2.07 1owbB1 ILE 1088 HG12 0.17 -0.04 -0.29 -0.04 1.49 1.29 1owbB1 ILE 1088 HG13 0.09 0.12 0.05 -0.04 1.21 1.44 1owbB1 ILE 1088 HG23 0.27 -0.02 -0.31 -0.04 0.93 0.83 1owbB1 ILE 1088 HD13 -0.03 -0.04 -0.10 -0.04 0.88 0.67 1owbB1 LEU 1089 H -0.08 0.64 -0.05 -0.55 8.37 8.33 1owbB1 LEU 1089 HA -0.04 -0.02 0.28 -0.75 4.35 3.82 1owbB1 LEU 1089 HB2 -0.13 0.09 0.11 -0.04 1.64 1.67 1owbB1 LEU 1089 HB3 -0.08 -0.05 -0.08 -0.04 1.64 1.39 1owbB1 LEU 1089 HG -0.13 0.08 -0.03 -0.04 1.64 1.52 1owbB1 LEU 1089 HD13 -0.22 -0.02 -0.19 -0.04 0.93 0.46 1owbB1 LEU 1089 HD23 -0.15 -0.03 -0.09 -0.04 0.89 0.58 1owbB1 LEU 1090 H -0.16 0.53 -0.23 -0.55 8.37 7.96 1owbB1 LEU 1090 HA -0.08 0.03 0.51 -0.75 4.35 4.06 1owbB1 LEU 1090 HB2 -0.26 0.08 0.10 -0.04 1.64 1.52 1owbB1 LEU 1090 HB3 -0.14 -0.05 0.00 -0.04 1.64 1.42 1owbB1 LEU 1090 HG -0.10 0.00 0.03 -0.04 1.64 1.53 1owbB1 LEU 1090 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.73 1owbB1 LEU 1090 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 1owbB1 ASN 1091 H -0.23 0.44 -0.11 -0.55 8.53 8.08 1owbB1 ASN 1091 HA -0.14 0.16 0.91 -0.75 4.76 4.93 1owbB1 ASN 1091 HB2 -0.37 0.20 0.09 -0.04 2.88 2.76 1owbB1 ASN 1091 HB3 -0.17 -0.10 0.08 -0.04 2.79 2.56 1owbB1 ASN 1091 HD21 -0.93 -0.11 -0.01 -0.04 7.03 5.94 1owbB1 ASN 1091 HD22 -1.23 0.55 0.22 -0.04 7.74 7.24 1owbB1 GLY 1092 H -0.06 0.74 0.05 -0.55 8.43 8.62 1owbB1 GLY 1092 HA2 -0.02 0.00 0.34 -0.51 4.01 3.82 1owbB1 GLY 1092 HA3 -0.03 0.06 0.48 -0.51 4.01 4.01 1owbB1 GLU 1093 H 0.06 0.19 -0.37 -0.55 8.60 7.93 1owbB1 GLU 1093 HA 0.11 0.16 0.83 -0.75 4.29 4.64 1owbB1 GLU 1093 HB2 0.11 -0.01 -0.09 -0.04 2.09 2.05 1owbB1 GLU 1093 HB3 0.09 -0.03 0.07 -0.04 1.99 2.08 1owbB1 GLU 1093 HG2 0.02 0.03 -0.36 -0.04 2.34 1.99 1owbB1 GLU 1093 HG3 0.04 -0.04 -0.07 -0.04 2.34 2.23 1owbB1 LYS 1094 H 0.18 0.10 0.11 -0.55 8.42 8.27 1owbB1 LYS 1094 HA 0.09 0.10 0.51 -0.75 4.32 4.27 1owbB1 LYS 1094 HB2 -0.07 0.03 0.08 -0.04 1.87 1.87 1owbB1 LYS 1094 HB3 0.04 -0.01 0.09 -0.04 1.79 1.86 1owbB1 LYS 1094 HG2 0.09 -0.04 0.07 -0.04 1.46 1.53 1owbB1 LYS 1094 HG3 -0.01 0.02 -0.25 -0.04 1.46 1.19 1owbB1 LYS 1094 HD2 -0.08 0.03 -0.03 -0.04 1.69 1.57 1owbB1 LYS 1094 HD3 -0.05 -0.00 -0.00 -0.04 1.68 1.58 1owbB1 LYS 1094 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1owbB1 LYS 1094 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.86 1owbB1 PRO 1095 HA -0.26 0.10 0.60 -0.51 4.44 4.38 1owbB1 PRO 1095 HB2 -0.55 -0.06 0.04 -0.04 2.28 1.67 1owbB1 PRO 1095 HB3 -2.40 0.08 0.01 -0.04 2.02 -0.33 1owbB1 PRO 1095 HG2 -0.26 0.01 0.04 -0.04 2.03 1.78 1owbB1 PRO 1095 HG3 -0.34 0.00 0.08 -0.04 2.03 1.73 1owbB1 PRO 1095 HD2 -0.14 0.06 0.22 -0.04 3.68 3.77 1owbB1 PRO 1095 HD3 -0.11 0.21 0.16 -0.04 3.65 3.88 1owbB1 THR 1096 H -0.10 0.04 0.17 -0.55 8.28 7.84 1owbB1 THR 1096 HA -0.06 0.26 0.68 -0.75 4.39 4.51 1owbB1 THR 1096 HB -0.01 -0.21 0.07 -0.04 4.32 4.13 1owbB1 THR 1096 HG23 -0.01 -0.02 0.13 -0.04 1.22 1.28 1owbB1 GLN 1097 H -0.02 0.22 0.14 -0.55 8.47 8.26 1owbB1 GLN 1097 HA 0.01 0.11 0.39 -0.75 4.36 4.12 1owbB1 GLN 1097 HB2 -0.01 0.06 0.14 -0.04 2.15 2.30 1owbB1 GLN 1097 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 1owbB1 GLN 1097 HG2 0.02 0.05 -0.00 -0.04 2.40 2.42 1owbB1 GLN 1097 HG3 0.05 -0.02 -0.08 -0.04 2.39 2.30 1owbB1 GLN 1097 HE21 -0.06 0.04 -0.00 -0.04 6.97 6.91 1owbB1 GLN 1097 HE22 -0.03 0.00 0.03 -0.04 7.69 7.65 1owbB1 GLU 1098 H 0.02 0.08 -0.13 -0.55 8.60 8.02 1owbB1 GLU 1098 HA 0.04 0.12 0.37 -0.75 4.29 4.08 1owbB1 GLU 1098 HB2 0.04 0.08 -0.04 -0.04 2.09 2.12 1owbB1 GLU 1098 HB3 0.03 0.06 0.07 -0.04 1.99 2.11 1owbB1 GLU 1098 HG2 0.02 0.08 0.04 -0.04 2.34 2.44 1owbB1 GLU 1098 HG3 0.01 -0.22 0.06 -0.04 2.34 2.15 1owbB1 GLN 1099 H 0.01 0.02 -0.24 -0.55 8.47 7.71 1owbB1 GLN 1099 HA 0.11 0.12 0.44 -0.75 4.36 4.27 1owbB1 GLN 1099 HB2 -0.20 -0.07 0.17 -0.04 2.15 2.01 1owbB1 GLN 1099 HB3 0.07 0.11 0.02 -0.04 2.02 2.18 1owbB1 GLN 1099 HG2 0.11 0.09 0.03 -0.04 2.40 2.59 1owbB1 GLN 1099 HG3 0.03 -0.12 0.07 -0.04 2.39 2.33 1owbB1 GLN 1099 HE21 0.12 0.10 -0.01 -0.04 6.97 7.14 1owbB1 GLN 1099 HE22 0.14 0.02 0.00 -0.04 7.69 7.81 1owbB1 TYR 1100 H -0.00 0.54 -0.10 -0.55 8.29 8.18 1owbB1 TYR 1100 HA -0.13 0.04 0.44 -0.75 4.56 4.16 1owbB1 TYR 1100 HB2 -0.24 0.03 0.03 -0.04 3.06 2.85 1owbB1 TYR 1100 HB3 -0.09 0.08 0.10 -0.04 2.98 3.04 1owbB1 TYR 1100 HD2 -0.05 0.04 -0.09 -0.04 7.15 7.01 1owbB1 TYR 1100 HE2 0.03 -0.06 -0.10 -0.04 6.85 6.68 1owbB1 ASP 1101 H 0.16 0.60 -0.08 -0.55 8.40 8.53 1owbB1 ASP 1101 HA -0.05 -0.01 0.38 -0.75 4.63 4.20 1owbB1 ASP 1101 HB2 0.07 0.09 0.10 -0.04 2.71 2.93 1owbB1 ASP 1101 HB3 0.05 -0.01 -0.02 -0.04 2.70 2.68 1owbB1 GLU 1102 H 0.08 0.35 -0.38 -0.55 8.60 8.10 1owbB1 GLU 1102 HA 0.04 0.04 0.47 -0.75 4.29 4.09 1owbB1 GLU 1102 HB2 0.08 0.03 0.13 -0.04 2.09 2.28 1owbB1 GLU 1102 HB3 0.15 0.11 0.22 -0.04 1.99 2.42 1owbB1 GLU 1102 HG2 0.13 0.01 -0.28 -0.04 2.34 2.15 1owbB1 GLU 1102 HG3 0.05 -0.03 0.00 -0.04 2.34 2.33 1owbB1 PHE 1103 H 0.29 0.57 0.02 -0.55 8.34 8.67 1owbB1 PHE 1103 HA 0.25 0.02 0.38 -0.75 4.62 4.52 1owbB1 PHE 1103 HB2 0.34 0.03 0.14 -0.04 3.15 3.61 1owbB1 PHE 1103 HB3 0.12 0.06 0.23 -0.04 3.06 3.43 1owbB1 PHE 1103 HD2 0.06 0.00 -0.09 -0.04 7.28 7.21 1owbB1 PHE 1103 HE2 -0.17 -0.02 -0.04 -0.04 7.38 7.11 1owbB1 PHE 1103 HZ -0.14 -0.02 -0.10 -0.04 7.32 7.03 1owbB1 LYS 1104 H 0.01 0.79 -0.05 -0.55 8.42 8.62 1owbB1 LYS 1104 HA -0.06 -0.04 0.39 -0.75 4.32 3.87 1owbB1 LYS 1104 HB2 -0.62 -0.06 0.05 -0.04 1.87 1.20 1owbB1 LYS 1104 HB3 -0.25 0.10 0.10 -0.04 1.79 1.70 1owbB1 LYS 1104 HG2 -0.04 0.06 -0.34 -0.04 1.46 1.10 1owbB1 LYS 1104 HG3 -0.04 -0.10 0.00 -0.04 1.46 1.28 1owbB1 LYS 1104 HD2 -0.07 -0.07 -0.05 -0.04 1.69 1.46 1owbB1 LYS 1104 HD3 -0.03 0.04 -0.05 -0.04 1.68 1.60 1owbB1 LYS 1104 HE2 0.05 0.08 -0.08 -0.04 2.99 3.00 1owbB1 LYS 1104 HE3 0.10 -0.11 -0.04 -0.04 2.99 2.90 1owbB1 THR 1105 H -0.04 0.49 -0.26 -0.55 8.28 7.92 1owbB1 THR 1105 HA -0.03 0.00 0.46 -0.75 4.39 4.07 1owbB1 THR 1105 HB -0.02 0.17 0.21 -0.04 4.32 4.65 1owbB1 THR 1105 HG23 -0.04 -0.02 -0.09 -0.04 1.22 1.03 1owbB1 THR 1106 H -0.09 0.49 -0.12 -0.55 8.28 8.01 1owbB1 THR 1106 HA -0.12 0.03 0.42 -0.75 4.39 3.97 1owbB1 THR 1106 HB -0.56 0.08 0.11 -0.04 4.32 3.91 1owbB1 THR 1106 HG23 -0.93 -0.01 -0.06 -0.04 1.22 0.17 1owbB1 VAL 1107 H -0.11 0.48 -0.15 -0.55 8.24 7.91 1owbB1 VAL 1107 HA 0.15 0.04 0.33 -0.75 4.13 3.90 1owbB1 VAL 1107 HB -0.04 0.09 0.17 -0.04 2.12 2.30 1owbB1 VAL 1107 HG13 0.20 -0.02 -0.18 -0.04 0.97 0.92 1owbB1 VAL 1107 HG23 -0.34 0.03 -0.00 -0.04 0.95 0.59 1owbB1 THR 1108 H 0.00 0.48 -0.11 -0.55 8.28 8.10 1owbB1 THR 1108 HA 0.04 0.05 0.37 -0.75 4.39 4.10 1owbB1 THR 1108 HB 0.01 -0.05 0.09 -0.04 4.32 4.33 1owbB1 THR 1108 HG23 0.05 0.08 0.06 -0.04 1.22 1.37 1owbB1 LEU 1109 H -0.07 0.43 -0.32 -0.55 8.37 7.87 1owbB1 LEU 1109 HA -0.15 -0.00 0.43 -0.75 4.35 3.88 1owbB1 LEU 1109 HB2 -0.16 0.28 0.21 -0.04 1.64 1.93 1owbB1 LEU 1109 HB3 -0.52 -0.03 0.04 -0.04 1.64 1.08 1owbB1 LEU 1109 HG -0.19 -0.05 0.08 -0.04 1.64 1.44 1owbB1 LEU 1109 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 1owbB1 LEU 1109 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 1owbB1 HIS 1110 H 0.01 0.37 -0.54 -0.55 8.41 7.71 1owbB1 HIS 1110 HA -0.02 0.14 0.85 -0.75 4.63 4.85 1owbB1 HIS 1110 HB2 -0.02 0.09 0.00 -0.04 3.26 3.30 1owbB1 HIS 1110 HB3 -0.03 -0.06 0.12 -0.04 3.20 3.19 1owbB1 HIS 1110 HD2 -0.05 -0.04 0.01 -0.04 6.97 6.84 1owbB1 HIS 1110 HE1 -0.18 -0.07 -0.04 -0.04 7.75 7.41 1owbB1 THR 1111 H 0.01 0.30 -0.13 -0.55 8.28 7.91 1owbB1 THR 1111 HA 0.05 0.15 0.17 -0.75 4.39 4.01 1owbB1 THR 1111 HB 0.01 -0.08 0.03 -0.04 4.32 4.24 1owbB1 THR 1111 HG23 0.02 0.06 0.10 -0.04 1.22 1.36 1owbB1 MET 1112 H 0.02 0.05 -0.30 -0.55 8.47 7.70 1owbB1 MET 1112 HA 0.06 0.05 0.56 -0.75 4.52 4.43 1owbB1 MET 1112 HB2 0.04 -0.01 0.04 -0.04 2.15 2.18 1owbB1 MET 1112 HB3 0.03 -0.02 -0.01 -0.04 2.03 1.99 1owbB1 MET 1112 HG2 0.10 0.15 -0.13 -0.04 2.63 2.70 1owbB1 MET 1112 HG3 0.22 -0.01 0.03 -0.04 2.56 2.77 1owbB1 MET 1112 HE3 -0.17 0.00 0.00 -0.04 2.10 1.89 1owbB1 ILE 1113 H 0.04 0.12 0.15 -0.55 8.25 8.01 1owbB1 ILE 1113 HA 0.10 0.16 0.73 -0.75 4.18 4.42 1owbB1 ILE 1113 HB -0.01 -0.09 0.06 -0.04 1.89 1.81 1owbB1 ILE 1113 HG12 -0.04 0.01 0.05 -0.04 1.49 1.47 1owbB1 ILE 1113 HG13 -0.02 0.03 -0.20 -0.04 1.21 0.98 1owbB1 ILE 1113 HG23 0.03 0.04 -0.02 -0.04 0.93 0.94 1owbB1 ILE 1113 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 1owbB1 HIS 1114 H 0.13 0.11 0.13 -0.55 8.41 8.24 1owbB1 HIS 1114 HA 0.02 0.09 0.41 -0.75 4.63 4.39 1owbB1 HIS 1114 HB2 0.01 0.11 0.16 -0.04 3.26 3.50 1owbB1 HIS 1114 HB3 -0.22 -0.08 0.13 -0.04 3.20 2.97 1owbB1 HIS 1114 HD2 0.08 0.07 0.04 -0.04 6.97 7.12 1owbB1 HIS 1114 HE1 0.09 0.07 0.02 -0.04 7.75 7.89 1owbB1 GLU 1115 H -0.30 0.17 0.19 -0.55 8.60 8.11 1owbB1 GLU 1115 HA 0.05 0.16 0.41 -0.75 4.29 4.16 1owbB1 GLU 1115 HB2 -0.06 0.05 0.15 -0.04 2.09 2.20 1owbB1 GLU 1115 HB3 -0.05 -0.03 0.09 -0.04 1.99 1.96 1owbB1 GLU 1115 HG2 0.08 -0.01 -0.05 -0.04 2.34 2.32 1owbB1 GLU 1115 HG3 0.08 0.05 0.06 -0.04 2.34 2.48 1owbB1 GLN 1116 H 0.75 0.05 -0.26 -0.55 8.47 8.45 1owbB1 GLN 1116 HA 0.16 0.16 0.49 -0.75 4.36 4.42 1owbB1 GLN 1116 HB2 0.34 0.00 0.05 -0.04 2.15 2.49 1owbB1 GLN 1116 HB3 0.26 0.01 -0.02 -0.04 2.02 2.23 1owbB1 GLN 1116 HG2 0.22 0.04 -0.03 -0.04 2.40 2.59 1owbB1 GLN 1116 HG3 0.29 0.01 -0.05 -0.04 2.39 2.60 1owbB1 GLN 1116 HE21 0.10 0.04 -0.01 -0.04 6.97 7.05 1owbB1 GLN 1116 HE22 0.13 -0.00 -0.01 -0.04 7.69 7.77 1owbB1 ILE 1117 H -0.15 0.21 -0.24 -0.55 8.25 7.52 1owbB1 ILE 1117 HA -0.53 0.09 0.43 -0.75 4.18 3.42 1owbB1 ILE 1117 HB -0.26 0.15 0.01 -0.04 1.89 1.75 1owbB1 ILE 1117 HG12 -2.18 0.04 0.01 -0.04 1.49 -0.69 1owbB1 ILE 1117 HG13 -0.94 -0.13 0.04 -0.04 1.21 0.14 1owbB1 ILE 1117 HG23 -0.37 0.01 -0.05 -0.04 0.93 0.48 1owbB1 ILE 1117 HD13 -0.63 -0.02 0.06 -0.04 0.88 0.24 1owbB1 THR 1118 H 0.01 0.26 -0.43 -0.55 8.28 7.58 1owbB1 THR 1118 HA 0.27 0.07 0.34 -0.75 4.39 4.31 1owbB1 THR 1118 HB 0.09 0.22 0.06 -0.04 4.32 4.65 1owbB1 THR 1118 HG23 0.00 -0.00 -0.03 -0.04 1.22 1.15 1owbB1 ARG 1119 H 0.11 0.22 -0.46 -0.55 8.46 7.78 1owbB1 ARG 1119 HA 0.28 0.07 0.42 -0.75 4.34 4.35 1owbB1 ARG 1119 HB2 0.13 0.18 0.09 -0.04 1.90 2.25 1owbB1 ARG 1119 HB3 0.13 -0.03 0.02 -0.04 1.80 1.89 1owbB1 ARG 1119 HG2 0.13 0.05 0.12 -0.04 1.67 1.93 1owbB1 ARG 1119 HG3 0.11 -0.05 0.02 -0.04 1.67 1.71 1owbB1 ARG 1119 HD2 0.12 -0.03 -0.02 -0.04 3.22 3.25 1owbB1 ARG 1119 HD3 0.22 0.01 -0.02 -0.04 3.22 3.40 1owbB1 LEU 1120 H 0.05 0.28 -0.38 -0.55 8.37 7.77 1owbB1 LEU 1120 HA 0.04 0.02 0.38 -0.75 4.35 4.04 1owbB1 LEU 1120 HB2 0.05 -0.04 0.10 -0.04 1.64 1.71 1owbB1 LEU 1120 HB3 -0.12 0.28 0.13 -0.04 1.64 1.88 1owbB1 LEU 1120 HG 0.12 -0.00 -0.17 -0.04 1.64 1.55 1owbB1 LEU 1120 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1owbB1 LEU 1120 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 1owbB1 PHE 1121 H 0.10 0.26 -0.38 -0.55 8.34 7.76 1owbB1 PHE 1121 HA -0.12 -0.01 0.29 -0.75 4.62 4.03 1owbB1 PHE 1121 HB2 -0.26 0.29 0.13 -0.04 3.15 3.26 1owbB1 PHE 1121 HB3 -0.38 0.03 -0.08 -0.04 3.06 2.59 1owbB1 PHE 1121 HD2 -0.33 0.01 -0.01 -0.04 7.28 6.90 1owbB1 PHE 1121 HE2 -0.29 -0.04 -0.15 -0.04 7.38 6.86 1owbB1 PHE 1121 HZ -0.26 -0.03 -0.01 -0.04 7.32 6.98 1owbB1 HIS 1122 H 0.12 0.25 -0.32 -0.55 8.41 7.91 1owbB1 HIS 1122 HA 0.19 0.11 0.42 -0.75 4.63 4.60 1owbB1 HIS 1122 HB2 0.13 0.11 0.10 -0.04 3.26 3.57 1owbB1 HIS 1122 HB3 0.15 -0.05 0.08 -0.04 3.20 3.35 1owbB1 HIS 1122 HD2 0.19 -0.02 -0.00 -0.04 6.97 7.09 1owbB1 HIS 1122 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.67 1owbB1 ALA 1123 H 0.10 0.36 -0.46 -0.55 8.40 7.85 1owbB1 ALA 1123 HA 0.05 0.06 0.58 -0.75 4.34 4.27 1owbB1 ALA 1123 HB3 -0.10 -0.01 0.05 -0.04 1.41 1.32 1owbB1 PHE 1124 H 0.19 0.33 -0.23 -0.55 8.34 8.07 1owbB1 PHE 1124 HA 0.03 -0.03 0.57 -0.75 4.62 4.44 1owbB1 PHE 1124 HB2 -0.14 0.23 0.06 -0.04 3.15 3.26 1owbB1 PHE 1124 HB3 0.04 -0.04 0.03 -0.04 3.06 3.05 1owbB1 PHE 1124 HD2 -0.10 0.07 0.02 -0.04 7.28 7.23 1owbB1 PHE 1124 HE2 -0.14 -0.04 -0.14 -0.04 7.38 7.02 1owbB1 PHE 1124 HZ -0.11 -0.06 -0.17 -0.04 7.32 6.94 1owbB1 ARG 1125 H 0.23 -0.00 0.12 -0.55 8.46 8.26 1owbB1 ARG 1125 HA 0.18 0.15 0.49 -0.75 4.34 4.40 1owbB1 ARG 1125 HB2 0.15 -0.07 0.07 -0.04 1.90 2.01 1owbB1 ARG 1125 HB3 0.10 -0.09 0.08 -0.04 1.80 1.85 1owbB1 ARG 1125 HG2 0.07 0.06 0.03 -0.04 1.67 1.79 1owbB1 ARG 1125 HG3 0.09 0.03 0.06 -0.04 1.67 1.81 1owbB1 ARG 1125 HD2 0.05 0.02 0.01 -0.04 3.22 3.26 1owbB1 ARG 1125 HD3 0.08 -0.03 0.01 -0.04 3.22 3.24 1owbB1 ARG 1126 H 0.10 0.11 0.16 -0.55 8.46 8.28 1owbB1 ARG 1126 HA 0.00 0.21 0.42 -0.75 4.34 4.22 1owbB1 ARG 1126 HB2 -0.03 -0.13 0.13 -0.04 1.90 1.83 1owbB1 ARG 1126 HB3 -0.12 0.12 0.03 -0.04 1.80 1.79 1owbB1 ARG 1126 HG2 -0.09 -0.01 0.06 -0.04 1.67 1.59 1owbB1 ARG 1126 HG3 -0.12 -0.05 0.05 -0.04 1.67 1.51 1owbB1 ARG 1126 HD2 -0.39 0.05 0.05 -0.04 3.22 2.89 1owbB1 ARG 1126 HD3 -1.02 0.08 0.02 -0.04 3.22 2.26 1owbB1 ASP 1127 H 0.06 -0.05 -0.13 -0.55 8.40 7.74 1owbB1 ASP 1127 HA 0.02 0.23 0.49 -0.75 4.63 4.62 1owbB1 ASP 1127 HB2 0.03 0.01 0.10 -0.04 2.71 2.81 1owbB1 ASP 1127 HB3 0.03 -0.01 0.06 -0.04 2.70 2.74 1owbB1 SER 1128 H 0.14 0.21 -0.61 -0.55 8.46 7.65 1owbB1 SER 1128 HA 0.13 -0.04 0.40 -0.75 4.49 4.23 1owbB1 SER 1128 HB2 0.18 0.20 -0.05 -0.04 3.95 4.23 1owbB1 SER 1128 HB3 0.17 -0.09 0.02 -0.04 3.93 3.99 1owbB1 HIS 1129 H 0.23 0.02 0.15 -0.55 8.41 8.27 1owbB1 HIS 1129 HA 0.05 0.23 0.54 -0.75 4.63 4.70 1owbB1 HIS 1129 HB2 0.17 0.09 0.16 -0.04 3.26 3.64 1owbB1 HIS 1129 HB3 0.16 -0.19 0.16 -0.04 3.20 3.29 1owbB1 HIS 1129 HD2 0.22 0.06 0.05 -0.04 6.97 7.25 1owbB1 HIS 1129 HE1 -0.35 0.14 0.14 -0.04 7.75 7.64 1owbB1 PRO 1130 HA -0.02 0.16 0.38 -0.51 4.44 4.46 1owbB1 PRO 1130 HB2 -0.11 0.02 -0.06 -0.04 2.28 2.09 1owbB1 PRO 1130 HB3 -0.02 0.10 -0.09 -0.04 2.02 1.97 1owbB1 PRO 1130 HG2 -0.13 -0.04 -0.04 -0.04 2.03 1.78 1owbB1 PRO 1130 HG3 -0.05 0.25 0.09 -0.04 2.03 2.28 1owbB1 PRO 1130 HD2 -0.73 -0.01 0.20 -0.04 3.68 3.09 1owbB1 PRO 1130 HD3 -0.25 0.29 0.28 -0.04 3.65 3.92 1owbB1 MET 1131 H 0.35 0.17 -0.20 -0.55 8.47 8.24 1owbB1 MET 1131 HA -0.27 0.08 0.41 -0.75 4.52 3.99 1owbB1 MET 1131 HB2 -0.77 0.11 0.07 -0.04 2.15 1.53 1owbB1 MET 1131 HB3 -1.23 -0.03 0.02 -0.04 2.03 0.75 1owbB1 MET 1131 HG2 -3.27 0.02 -0.12 -0.04 2.63 -0.78 1owbB1 MET 1131 HG3 -0.84 -0.04 -0.17 -0.04 2.56 1.47 1owbB1 MET 1131 HE3 -0.07 0.01 -0.18 -0.04 2.10 1.82 1owbB1 ALA 1132 H 0.04 0.15 -0.19 -0.55 8.40 7.85 1owbB1 ALA 1132 HA 0.07 0.04 0.40 -0.75 4.34 4.10 1owbB1 ALA 1132 HB3 0.19 0.04 0.07 -0.04 1.41 1.67 1owbB1 VAL 1133 H -0.06 0.50 -0.23 -0.55 8.24 7.90 1owbB1 VAL 1133 HA -0.67 0.02 0.36 -0.75 4.13 3.09 1owbB1 VAL 1133 HB -0.16 0.13 0.09 -0.04 2.12 2.14 1owbB1 VAL 1133 HG13 -0.64 0.01 -0.09 -0.04 0.97 0.21 1owbB1 VAL 1133 HG23 -0.09 0.08 -0.12 -0.04 0.95 0.78 1owbB1 MET 1134 H -0.15 0.48 -0.26 -0.55 8.47 8.00 1owbB1 MET 1134 HA -0.14 0.02 0.32 -0.75 4.52 3.97 1owbB1 MET 1134 HB2 -0.09 0.13 0.12 -0.04 2.15 2.28 1owbB1 MET 1134 HB3 -0.12 0.13 0.17 -0.04 2.03 2.17 1owbB1 MET 1134 HG2 -0.05 -0.04 -0.04 -0.04 2.63 2.47 1owbB1 MET 1134 HG3 -0.03 -0.06 -0.18 -0.04 2.56 2.25 1owbB1 MET 1134 HE3 0.01 0.00 -0.02 -0.04 2.10 2.06 1owbB1 CYS 1135 H -0.09 0.55 -0.14 -0.55 8.50 8.27 1owbB1 CYS 1135 HA -0.01 -0.02 0.42 -0.75 4.58 4.22 1owbB1 CYS 1135 HB2 0.03 0.13 0.14 -0.04 2.97 3.23 1owbB1 CYS 1135 HB3 0.05 -0.03 -0.03 -0.04 2.97 2.92 1owbB1 GLY 1136 H -0.06 0.58 -0.21 -0.55 8.43 8.20 1owbB1 GLY 1136 HA2 0.08 -0.01 0.36 -0.51 4.01 3.93 1owbB1 GLY 1136 HA3 0.15 0.08 0.25 -0.51 4.01 3.98 1owbB1 ILE 1137 H -0.24 0.69 -0.11 -0.55 8.25 8.04 1owbB1 ILE 1137 HA -0.17 0.02 0.37 -0.75 4.18 3.65 1owbB1 ILE 1137 HB -0.29 0.08 0.11 -0.04 1.89 1.75 1owbB1 ILE 1137 HG12 -0.76 0.22 0.01 -0.04 1.49 0.92 1owbB1 ILE 1137 HG13 -1.24 -0.02 -0.09 -0.04 1.21 -0.17 1owbB1 ILE 1137 HG23 -0.31 -0.03 -0.14 -0.04 0.93 0.41 1owbB1 ILE 1137 HD13 -0.74 -0.01 -0.14 -0.04 0.88 -0.05 1owbB1 THR 1138 H -0.07 0.65 -0.15 -0.55 8.28 8.16 1owbB1 THR 1138 HA 0.00 -0.02 0.39 -0.75 4.39 4.01 1owbB1 THR 1138 HB 0.01 0.07 0.16 -0.04 4.32 4.52 1owbB1 THR 1138 HG23 0.08 -0.01 -0.09 -0.04 1.22 1.16 1owbB1 GLY 1139 H 0.01 0.74 -0.12 -0.55 8.43 8.51 1owbB1 GLY 1139 HA2 0.04 -0.03 0.42 -0.51 4.01 3.94 1owbB1 GLY 1139 HA3 0.03 0.06 0.32 -0.51 4.01 3.90 1owbB1 ALA 1140 H -0.00 0.34 -0.84 -0.55 8.40 7.35 1owbB1 ALA 1140 HA 0.03 0.13 0.85 -0.75 4.34 4.59 1owbB1 ALA 1140 HB3 0.05 0.06 0.06 -0.04 1.41 1.53 1owbB1 LEU 1141 H -0.03 0.39 -0.06 -0.55 8.37 8.12 1owbB1 LEU 1141 HA -0.19 0.05 0.39 -0.75 4.35 3.84 1owbB1 LEU 1141 HB2 -0.23 0.03 0.14 -0.04 1.64 1.53 1owbB1 LEU 1141 HB3 -0.59 -0.07 0.06 -0.04 1.64 0.99 1owbB1 LEU 1141 HG -0.09 0.22 0.19 -0.04 1.64 1.92 1owbB1 LEU 1141 HD13 0.07 -0.00 0.01 -0.04 0.93 0.96 1owbB1 LEU 1141 HD23 -0.26 -0.02 -0.02 -0.04 0.89 0.55 1owbB1 ALA 1142 H 0.02 0.20 -0.27 -0.55 8.40 7.80 1owbB1 ALA 1142 HA 0.06 0.06 0.20 -0.75 4.34 3.91 1owbB1 ALA 1142 HB3 0.15 0.01 -0.04 -0.04 1.41 1.49 1owbB1 ALA 1143 H -0.02 0.35 -0.57 -0.55 8.40 7.61 1owbB1 ALA 1143 HA -0.09 0.07 0.43 -0.75 4.34 3.99 1owbB1 ALA 1143 HB3 -0.26 0.04 0.04 -0.04 1.41 1.18 1owbB1 PHE 1144 H -0.01 0.38 -0.22 -0.55 8.34 7.94 1owbB1 PHE 1144 HA -0.16 0.15 0.80 -0.75 4.62 4.66 1owbB1 PHE 1144 HB2 -0.80 0.04 0.23 -0.04 3.15 2.58 1owbB1 PHE 1144 HB3 -0.50 -0.06 0.08 -0.04 3.06 2.53 1owbB1 PHE 1144 HD2 -0.39 0.04 0.02 -0.04 7.28 6.91 1owbB1 PHE 1144 HE2 -0.16 0.02 -0.13 -0.04 7.38 7.07 1owbB1 PHE 1144 HZ -0.10 0.06 -0.14 -0.04 7.32 7.10 1owbB1 TYR 1145 H -0.30 0.51 0.14 -0.55 8.29 8.09 1owbB1 TYR 1145 HA -0.15 0.05 0.34 -0.75 4.56 4.05 1owbB1 TYR 1145 HB2 -0.47 0.02 0.05 -0.04 3.06 2.63 1owbB1 TYR 1145 HB3 -0.07 -0.04 0.14 -0.04 2.98 2.97 1owbB1 TYR 1145 HD2 -0.63 -0.02 -0.06 -0.04 7.15 6.40 1owbB1 TYR 1145 HE2 -0.12 0.02 0.01 -0.04 6.85 6.72 1owbB1 HIS 1146 H -0.16 0.73 -0.28 -0.55 8.41 8.16 1owbB1 HIS 1146 HA 0.09 0.10 0.36 -0.75 4.63 4.43 1owbB1 HIS 1146 HB2 0.03 -0.06 0.11 -0.04 3.26 3.30 1owbB1 HIS 1146 HB3 -0.00 0.14 -0.00 -0.04 3.20 3.29 1owbB1 HIS 1146 HD2 -0.05 0.14 0.06 -0.04 6.97 7.09 1owbB1 HIS 1146 HE1 0.03 -0.04 -0.04 -0.04 7.75 7.66 1owbB1 ASP 1147 H -0.22 0.07 -0.52 -0.55 8.40 7.18 1owbB1 ASP 1147 HA 0.06 0.20 0.81 -0.75 4.63 4.94 1owbB1 ASP 1147 HB2 -0.08 0.00 0.15 -0.04 2.71 2.74 1owbB1 ASP 1147 HB3 -0.09 0.02 0.03 -0.04 2.70 2.62 1owbB1 SER 1148 H 0.06 0.41 -0.29 -0.55 8.46 8.09 1owbB1 SER 1148 HA -0.55 0.10 0.76 -0.75 4.49 4.05 1owbB1 SER 1148 HB2 -0.01 0.15 0.24 -0.04 3.95 4.29 1owbB1 SER 1148 HB3 -0.11 0.01 -0.13 -0.04 3.93 3.66 1owbB1 LEU 1149 H 0.24 0.17 -0.08 -0.55 8.37 8.17 1owbB1 LEU 1149 HA 0.19 0.16 0.84 -0.75 4.35 4.78 1owbB1 LEU 1149 HB2 0.19 0.05 0.06 -0.04 1.64 1.90 1owbB1 LEU 1149 HB3 0.16 -0.02 0.09 -0.04 1.64 1.84 1owbB1 LEU 1149 HG 0.20 0.02 0.00 -0.04 1.64 1.83 1owbB1 LEU 1149 HD13 0.14 0.03 0.02 -0.04 0.93 1.08 1owbB1 LEU 1149 HD23 0.30 -0.02 -0.09 -0.04 0.89 1.04 1owbB1 ASP 1150 H 0.54 0.04 -0.02 -0.55 8.40 8.41 1owbB1 ASP 1150 HA 0.08 0.14 0.54 -0.75 4.63 4.63 1owbB1 ASP 1150 HB2 -0.04 0.06 0.10 -0.04 2.71 2.79 1owbB1 ASP 1150 HB3 -0.47 -0.04 0.15 -0.04 2.70 2.30 1owbB1 VAL 1151 H 0.07 0.32 0.24 -0.55 8.24 8.32 1owbB1 VAL 1151 HA -0.02 0.07 0.33 -0.75 4.13 3.76 1owbB1 VAL 1151 HB -0.94 0.01 0.06 -0.04 2.12 1.22 1owbB1 VAL 1151 HG13 0.52 0.06 -0.06 -0.04 0.97 1.45 1owbB1 VAL 1151 HG23 0.12 0.00 -0.03 -0.04 0.95 1.00 1owbB1 ASN 1152 H -0.09 -0.00 -0.36 -0.55 8.53 7.53 1owbB1 ASN 1152 HA -0.15 0.23 0.62 -0.75 4.76 4.71 1owbB1 ASN 1152 HB2 -0.06 -0.05 -0.00 -0.04 2.88 2.72 1owbB1 ASN 1152 HB3 -0.05 0.03 0.12 -0.04 2.79 2.85 1owbB1 ASN 1152 HD21 0.07 0.09 -0.11 -0.04 7.03 7.04 1owbB1 ASN 1152 HD22 -0.01 0.06 -0.11 -0.04 7.74 7.64 1owbB1 ASN 1153 H -0.12 0.39 -0.46 -0.55 8.53 7.80 1owbB1 ASN 1153 HA -0.09 0.26 0.91 -0.75 4.76 5.09 1owbB1 ASN 1153 HB2 -0.28 0.05 -0.02 -0.04 2.88 2.59 1owbB1 ASN 1153 HB3 -0.43 0.05 0.17 -0.04 2.79 2.55 1owbB1 ASN 1153 HD21 0.07 0.03 0.03 -0.04 7.03 7.13 1owbB1 ASN 1153 HD22 -0.58 0.06 0.04 -0.04 7.74 7.22 1owbB1 PRO 1154 HA -0.00 0.12 0.40 -0.51 4.44 4.45 1owbB1 PRO 1154 HB2 0.01 -0.02 0.05 -0.04 2.28 2.28 1owbB1 PRO 1154 HB3 0.00 0.07 0.06 -0.04 2.02 2.12 1owbB1 PRO 1154 HG2 -0.02 0.06 0.07 -0.04 2.03 2.10 1owbB1 PRO 1154 HG3 -0.04 0.12 0.01 -0.04 2.03 2.08 1owbB1 PRO 1154 HD2 -0.02 0.05 0.22 -0.04 3.68 3.89 1owbB1 PRO 1154 HD3 -0.05 0.39 0.10 -0.04 3.65 4.05 1owbB1 ARG 1155 H 0.05 0.14 -0.18 -0.55 8.46 7.91 1owbB1 ARG 1155 HA 0.08 0.08 0.42 -0.75 4.34 4.17 1owbB1 ARG 1155 HB2 0.08 0.04 0.09 -0.04 1.90 2.06 1owbB1 ARG 1155 HB3 0.15 -0.05 0.09 -0.04 1.80 1.95 1owbB1 ARG 1155 HG2 0.13 0.04 -0.26 -0.04 1.67 1.54 1owbB1 ARG 1155 HG3 0.07 0.01 -0.00 -0.04 1.67 1.70 1owbB1 ARG 1155 HD2 0.07 0.02 -0.01 -0.04 3.22 3.26 1owbB1 ARG 1155 HD3 0.09 -0.01 0.01 -0.04 3.22 3.28 1owbB1 HIS 1156 H 0.29 0.10 -0.18 -0.55 8.41 8.07 1owbB1 HIS 1156 HA 0.05 0.04 0.45 -0.75 4.63 4.42 1owbB1 HIS 1156 HB2 0.04 0.32 0.18 -0.04 3.26 3.77 1owbB1 HIS 1156 HB3 0.07 0.00 -0.25 -0.04 3.20 2.98 1owbB1 HIS 1156 HD2 0.04 -0.15 0.02 -0.04 6.97 6.83 1owbB1 HIS 1156 HE1 0.07 0.02 -0.01 -0.04 7.75 7.79 1owbB1 ARG 1157 H 0.15 0.59 -0.09 -0.55 8.46 8.55 1owbB1 ARG 1157 HA 0.27 0.03 0.42 -0.75 4.34 4.30 1owbB1 ARG 1157 HB2 0.06 0.02 0.12 -0.04 1.90 2.06 1owbB1 ARG 1157 HB3 0.19 -0.03 -0.01 -0.04 1.80 1.92 1owbB1 ARG 1157 HG2 0.30 -0.07 0.01 -0.04 1.67 1.86 1owbB1 ARG 1157 HG3 0.00 0.12 -0.06 -0.04 1.67 1.69 1owbB1 ARG 1157 HD2 -0.35 -0.07 0.00 -0.04 3.22 2.76 1owbB1 ARG 1157 HD3 -0.74 0.28 0.07 -0.04 3.22 2.79 1owbB1 GLU 1158 H 0.10 0.59 -0.15 -0.55 8.60 8.59 1owbB1 GLU 1158 HA 0.07 0.04 0.50 -0.75 4.29 4.16 1owbB1 GLU 1158 HB2 0.09 0.04 0.11 -0.04 2.09 2.29 1owbB1 GLU 1158 HB3 0.11 0.07 0.13 -0.04 1.99 2.25 1owbB1 GLU 1158 HG2 0.31 -0.02 -0.19 -0.04 2.34 2.41 1owbB1 GLU 1158 HG3 0.16 -0.03 0.05 -0.04 2.34 2.48 1owbB1 ILE 1159 H 0.08 0.49 -0.11 -0.55 8.25 8.16 1owbB1 ILE 1159 HA 0.06 0.04 0.50 -0.75 4.18 4.03 1owbB1 ILE 1159 HB -0.01 0.12 0.21 -0.04 1.89 2.17 1owbB1 ILE 1159 HG12 -0.05 -0.04 0.03 -0.04 1.49 1.39 1owbB1 ILE 1159 HG13 0.03 0.04 0.08 -0.04 1.21 1.32 1owbB1 ILE 1159 HG23 -0.09 -0.01 -0.11 -0.04 0.93 0.67 1owbB1 ILE 1159 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.74 1owbB1 ALA 1160 H 0.04 0.63 -0.08 -0.55 8.40 8.44 1owbB1 ALA 1160 HA 0.05 -0.02 0.38 -0.75 4.34 4.00 1owbB1 ALA 1160 HB3 -0.24 0.05 0.15 -0.04 1.41 1.33 1owbB1 ALA 1161 H -0.00 0.58 -0.15 -0.55 8.40 8.28 1owbB1 ALA 1161 HA -0.08 -0.02 0.38 -0.75 4.34 3.86 1owbB1 ALA 1161 HB3 -0.05 0.04 0.11 -0.04 1.41 1.47 1owbB1 PHE 1162 H 0.07 0.50 -0.25 -0.55 8.34 8.11 1owbB1 PHE 1162 HA -0.05 -0.03 0.42 -0.75 4.62 4.20 1owbB1 PHE 1162 HB2 -0.12 0.15 0.19 -0.04 3.15 3.32 1owbB1 PHE 1162 HB3 -0.17 0.02 -0.08 -0.04 3.06 2.78 1owbB1 PHE 1162 HD2 -0.11 0.09 -0.04 -0.04 7.28 7.18 1owbB1 PHE 1162 HE2 -0.32 0.01 -0.02 -0.04 7.38 7.02 1owbB1 PHE 1162 HZ -0.02 -0.06 0.00 -0.04 7.32 7.20 1owbB1 ARG 1163 H 0.07 0.60 -0.16 -0.55 8.46 8.42 1owbB1 ARG 1163 HA 0.01 0.07 0.43 -0.75 4.34 4.09 1owbB1 ARG 1163 HB2 0.13 0.13 0.21 -0.04 1.90 2.32 1owbB1 ARG 1163 HB3 -0.03 -0.09 0.03 -0.04 1.80 1.67 1owbB1 ARG 1163 HG2 -0.32 -0.01 0.05 -0.04 1.67 1.35 1owbB1 ARG 1163 HG3 -0.16 0.15 0.05 -0.04 1.67 1.68 1owbB1 ARG 1163 HD2 -0.14 -0.01 -0.12 -0.04 3.22 2.90 1owbB1 ARG 1163 HD3 -1.05 -0.07 -0.00 -0.04 3.22 2.06 1owbB1 LEU 1164 H 0.08 0.47 -0.26 -0.55 8.37 8.12 1owbB1 LEU 1164 HA 0.17 0.00 0.45 -0.75 4.35 4.22 1owbB1 LEU 1164 HB2 0.02 0.15 0.15 -0.04 1.64 1.93 1owbB1 LEU 1164 HB3 0.09 -0.06 -0.04 -0.04 1.64 1.59 1owbB1 LEU 1164 HG 0.10 0.08 -0.00 -0.04 1.64 1.78 1owbB1 LEU 1164 HD13 -0.25 -0.03 -0.14 -0.04 0.93 0.47 1owbB1 LEU 1164 HD23 0.23 -0.03 -0.04 -0.04 0.89 1.01 1owbB1 LEU 1165 H 0.06 0.59 0.03 -0.55 8.37 8.50 1owbB1 LEU 1165 HA 0.16 0.01 0.42 -0.75 4.35 4.19 1owbB1 LEU 1165 HB2 -0.01 0.11 0.13 -0.04 1.64 1.83 1owbB1 LEU 1165 HB3 0.04 0.05 0.04 -0.04 1.64 1.73 1owbB1 LEU 1165 HG 0.14 -0.03 0.00 -0.04 1.64 1.71 1owbB1 LEU 1165 HD13 0.08 -0.01 0.02 -0.04 0.93 0.98 1owbB1 LEU 1165 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 1owbB1 SER 1166 H 0.14 0.63 -0.19 -0.55 8.46 8.49 1owbB1 SER 1166 HA 0.17 0.00 0.52 -0.75 4.49 4.43 1owbB1 SER 1166 HB2 0.13 0.06 0.03 -0.04 3.95 4.13 1owbB1 SER 1166 HB3 0.12 -0.09 -0.43 -0.04 3.93 3.49 1owbB1 LYS 1167 H 0.10 0.42 -0.11 -0.55 8.42 8.27 1owbB1 LYS 1167 HA 0.04 0.19 0.73 -0.75 4.32 4.53 1owbB1 LYS 1167 HB2 0.11 0.10 0.13 -0.04 1.87 2.16 1owbB1 LYS 1167 HB3 0.07 -0.16 0.05 -0.04 1.79 1.71 1owbB1 LYS 1167 HG2 0.08 0.12 -0.17 -0.04 1.46 1.45 1owbB1 LYS 1167 HG3 0.09 0.03 0.08 -0.04 1.46 1.61 1owbB1 LYS 1167 HD2 0.14 -0.04 0.04 -0.04 1.69 1.78 1owbB1 LYS 1167 HD3 0.18 -0.18 -0.01 -0.04 1.68 1.63 1owbB1 LYS 1167 HE2 -0.02 -0.01 0.08 -0.04 2.99 3.00 1owbB1 LYS 1167 HE3 -0.11 -0.17 0.04 -0.04 2.99 2.71 1owbB1 MET 1168 H 0.08 0.59 -0.03 -0.55 8.47 8.57 1owbB1 MET 1168 HA 0.04 -0.05 0.39 -0.75 4.52 4.15 1owbB1 MET 1168 HB2 0.07 0.17 0.15 -0.04 2.15 2.50 1owbB1 MET 1168 HB3 0.01 -0.11 -0.00 -0.04 2.03 1.89 1owbB1 MET 1168 HG2 0.11 0.08 0.15 -0.04 2.63 2.93 1owbB1 MET 1168 HG3 0.11 -0.03 0.02 -0.04 2.56 2.61 1owbB1 MET 1168 HE3 0.13 -0.01 -0.02 -0.04 2.10 2.17 1owbB1 PRO 1169 HA -0.20 -0.01 0.42 -0.51 4.44 4.14 1owbB1 PRO 1169 HB2 -0.18 0.10 0.00 -0.04 2.28 2.16 1owbB1 PRO 1169 HB3 -0.35 -0.04 0.03 -0.04 2.02 1.61 1owbB1 PRO 1169 HG2 -0.60 0.08 0.02 -0.04 2.03 1.50 1owbB1 PRO 1169 HG3 -0.28 -0.04 -0.01 -0.04 2.03 1.66 1owbB1 PRO 1169 HD2 -0.04 0.32 -0.31 -0.04 3.68 3.62 1owbB1 PRO 1169 HD3 0.03 0.13 0.01 -0.04 3.65 3.78 1owbB1 THR 1170 H -0.02 0.30 -0.24 -0.55 8.28 7.77 1owbB1 THR 1170 HA -0.04 0.04 0.38 -0.75 4.39 4.02 1owbB1 THR 1170 HB -0.02 0.13 0.19 -0.04 4.32 4.58 1owbB1 THR 1170 HG23 -0.09 -0.02 0.02 -0.04 1.22 1.08 1owbB1 MET 1171 H 0.01 0.53 -0.14 -0.55 8.47 8.32 1owbB1 MET 1171 HA 0.08 0.01 0.35 -0.75 4.52 4.20 1owbB1 MET 1171 HB2 0.03 0.15 0.18 -0.04 2.15 2.46 1owbB1 MET 1171 HB3 0.05 -0.07 -0.05 -0.04 2.03 1.92 1owbB1 MET 1171 HG2 0.06 -0.05 -0.04 -0.04 2.63 2.55 1owbB1 MET 1171 HG3 0.03 0.14 -0.02 -0.04 2.56 2.67 1owbB1 MET 1171 HE3 0.07 0.01 -0.20 -0.04 2.10 1.94 1owbB1 ALA 1172 H 0.02 0.69 -0.03 -0.55 8.40 8.54 1owbB1 ALA 1172 HA 0.03 -0.05 0.36 -0.75 4.34 3.93 1owbB1 ALA 1172 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 1owbB1 ALA 1173 H 0.13 0.68 -0.11 -0.55 8.40 8.55 1owbB1 ALA 1173 HA -0.11 -0.02 0.34 -0.75 4.34 3.80 1owbB1 ALA 1173 HB3 -0.18 0.08 -0.08 -0.04 1.41 1.19 1owbB1 MET 1174 H -0.16 0.44 -0.30 -0.55 8.47 7.91 1owbB1 MET 1174 HA -0.17 0.02 0.53 -0.75 4.52 4.15 1owbB1 MET 1174 HB2 -0.66 0.13 0.19 -0.04 2.15 1.78 1owbB1 MET 1174 HB3 -1.98 -0.09 0.03 -0.04 2.03 -0.05 1owbB1 MET 1174 HG2 -1.02 -0.10 0.05 -0.04 2.63 1.52 1owbB1 MET 1174 HG3 -0.44 0.18 0.10 -0.04 2.56 2.36 1owbB1 MET 1174 HE3 -1.47 -0.03 -0.03 -0.04 2.10 0.54 1owbB1 CYS 1175 H 0.01 0.56 -0.07 -0.55 8.50 8.44 1owbB1 CYS 1175 HA 0.16 0.01 0.42 -0.75 4.58 4.41 1owbB1 CYS 1175 HB2 0.04 0.16 0.13 -0.04 2.97 3.25 1owbB1 CYS 1175 HB3 0.02 -0.10 0.10 -0.04 2.97 2.95 1owbB1 TYR 1176 H 0.11 0.32 -0.47 -0.55 8.29 7.69 1owbB1 TYR 1176 HA -0.05 -0.02 0.57 -0.75 4.56 4.32 1owbB1 TYR 1176 HB2 -0.10 -0.11 0.08 -0.04 3.06 2.89 1owbB1 TYR 1176 HB3 -0.14 0.33 0.28 -0.04 2.98 3.40 1owbB1 TYR 1176 HD2 -0.15 0.02 0.08 -0.04 7.15 7.05 1owbB1 TYR 1176 HE2 -0.06 0.11 0.02 -0.04 6.85 6.89 1owbB1 LYS 1177 H 0.03 0.64 0.19 -0.55 8.42 8.72 1owbB1 LYS 1177 HA -0.35 0.01 0.38 -0.75 4.32 3.60 1owbB1 LYS 1177 HB2 0.21 -0.09 0.09 -0.04 1.87 2.04 1owbB1 LYS 1177 HB3 -0.11 0.19 -0.25 -0.04 1.79 1.57 1owbB1 LYS 1177 HG2 0.01 0.13 0.16 -0.04 1.46 1.71 1owbB1 LYS 1177 HG3 -0.00 -0.08 0.01 -0.04 1.46 1.35 1owbB1 LYS 1177 HD2 -0.13 -0.14 -0.08 -0.04 1.69 1.30 1owbB1 LYS 1177 HD3 -0.14 -0.07 0.04 -0.04 1.68 1.47 1owbB1 LYS 1177 HE2 -0.08 0.15 -0.11 -0.04 2.99 2.91 1owbB1 LYS 1177 HE3 -0.07 -0.00 -0.05 -0.04 2.99 2.82 1owbB1 TYR 1178 H 0.21 0.50 -0.28 -0.55 8.29 8.17 1owbB1 TYR 1178 HA -0.17 0.05 0.51 -0.75 4.56 4.20 1owbB1 TYR 1178 HB2 0.28 0.02 0.08 -0.04 3.06 3.40 1owbB1 TYR 1178 HB3 0.09 0.03 0.06 -0.04 2.98 3.13 1owbB1 TYR 1178 HD2 -0.03 -0.01 -0.13 -0.04 7.15 6.94 1owbB1 TYR 1178 HE2 0.20 -0.03 -0.34 -0.04 6.85 6.64 1owbB1 SER 1179 H 0.01 0.30 -0.26 -0.55 8.46 7.97 1owbB1 SER 1179 HA -0.05 0.16 0.40 -0.75 4.49 4.25 1owbB1 SER 1179 HB2 -0.04 -0.06 0.14 -0.04 3.95 3.95 1owbB1 SER 1179 HB3 0.01 0.11 0.22 -0.04 3.93 4.23 1owbB1 ILE 1180 H -0.27 0.28 -0.33 -0.55 8.25 7.39 1owbB1 ILE 1180 HA -0.16 0.13 0.86 -0.75 4.18 4.26 1owbB1 ILE 1180 HB -0.20 -0.05 0.11 -0.04 1.89 1.71 1owbB1 ILE 1180 HG12 -0.59 0.20 0.05 -0.04 1.49 1.10 1owbB1 ILE 1180 HG13 -0.30 -0.09 -0.14 -0.04 1.21 0.64 1owbB1 ILE 1180 HG23 -0.31 0.00 -0.04 -0.04 0.93 0.54 1owbB1 ILE 1180 HD13 -0.42 -0.00 -0.03 -0.04 0.88 0.39 1owbB1 GLY 1181 H -0.25 0.32 -0.23 -0.55 8.43 7.72 1owbB1 GLY 1181 HA2 -0.26 0.01 0.33 -0.51 4.01 3.59 1owbB1 GLY 1181 HA3 -0.17 -0.01 0.49 -0.51 4.01 3.81 1owbB1 GLN 1182 H -0.23 0.33 0.02 -0.55 8.47 8.04 1owbB1 GLN 1182 HA -0.14 0.11 0.85 -0.75 4.36 4.42 1owbB1 GLN 1182 HB2 -0.18 -0.02 0.07 -0.04 2.15 1.98 1owbB1 GLN 1182 HB3 -0.11 0.10 0.07 -0.04 2.02 2.04 1owbB1 GLN 1182 HG2 -0.09 -0.04 -0.00 -0.04 2.40 2.23 1owbB1 GLN 1182 HG3 -0.13 0.01 -0.16 -0.04 2.39 2.07 1owbB1 GLN 1182 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1owbB1 GLN 1182 HE22 -0.04 -0.03 -0.02 -0.04 7.69 7.55 1owbB1 PRO 1183 HA -0.31 0.01 0.48 -0.51 4.44 4.11 1owbB1 PRO 1183 HB2 -0.07 0.08 -0.00 -0.04 2.28 2.24 1owbB1 PRO 1183 HB3 -0.10 -0.03 0.10 -0.04 2.02 1.95 1owbB1 PRO 1183 HG2 -0.07 0.06 0.07 -0.04 2.03 2.06 1owbB1 PRO 1183 HG3 -0.06 -0.04 0.09 -0.04 2.03 1.99 1owbB1 PRO 1183 HD2 -0.09 0.10 0.25 -0.04 3.68 3.89 1owbB1 PRO 1183 HD3 -0.10 0.12 0.18 -0.04 3.65 3.82 1owbB1 PHE 1184 H -0.32 0.02 0.12 -0.55 8.34 7.61 1owbB1 PHE 1184 HA -0.21 0.14 0.46 -0.75 4.62 4.26 1owbB1 PHE 1184 HB2 -0.27 -0.08 0.05 -0.04 3.15 2.82 1owbB1 PHE 1184 HB3 -0.35 0.02 -0.02 -0.04 3.06 2.67 1owbB1 PHE 1184 HD2 -0.21 0.00 0.01 -0.04 7.28 7.04 1owbB1 PHE 1184 HE2 -0.34 0.11 0.04 -0.04 7.38 7.15 1owbB1 PHE 1184 HZ -0.38 -0.00 -0.06 -0.04 7.32 6.84 1owbB1 VAL 1185 H -0.07 0.24 0.13 -0.55 8.24 7.99 1owbB1 VAL 1185 HA -0.06 0.09 0.90 -0.75 4.13 4.30 1owbB1 VAL 1185 HB -0.10 0.04 0.14 -0.04 2.12 2.16 1owbB1 VAL 1185 HG13 -0.03 0.01 -0.22 -0.04 0.97 0.70 1owbB1 VAL 1185 HG23 -0.06 0.04 -0.25 -0.04 0.95 0.63 1owbB1 TYR 1186 H 0.07 0.09 0.06 -0.55 8.29 7.96 1owbB1 TYR 1186 HA -0.03 0.09 0.45 -0.75 4.56 4.31 1owbB1 TYR 1186 HB2 -0.01 -0.05 0.06 -0.04 3.06 3.01 1owbB1 TYR 1186 HB3 -0.02 0.10 0.02 -0.04 2.98 3.04 1owbB1 TYR 1186 HD2 -0.01 0.01 0.02 -0.04 7.15 7.13 1owbB1 TYR 1186 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.78 1owbB1 PRO 1187 HA 0.01 0.08 0.50 -0.51 4.44 4.52 1owbB1 PRO 1187 HB2 0.01 0.02 -0.06 -0.04 2.28 2.21 1owbB1 PRO 1187 HB3 -0.00 0.09 0.03 -0.04 2.02 2.10 1owbB1 PRO 1187 HG2 0.06 -0.03 -0.00 -0.04 2.03 2.01 1owbB1 PRO 1187 HG3 0.04 0.06 -0.41 -0.04 2.03 1.69 1owbB1 PRO 1187 HD2 0.24 0.02 0.18 -0.04 3.68 4.08 1owbB1 PRO 1187 HD3 0.02 0.21 0.13 -0.04 3.65 3.97 1owbB1 ARG 1188 H 0.02 0.19 0.13 -0.55 8.46 8.25 1owbB1 ARG 1188 HA 0.02 0.16 0.87 -0.75 4.34 4.64 1owbB1 ARG 1188 HB2 0.03 -0.02 0.14 -0.04 1.90 2.00 1owbB1 ARG 1188 HB3 0.03 -0.11 0.01 -0.04 1.80 1.69 1owbB1 ARG 1188 HG2 0.04 0.13 -0.23 -0.04 1.67 1.57 1owbB1 ARG 1188 HG3 0.03 0.09 -0.09 -0.04 1.67 1.67 1owbB1 ARG 1188 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1owbB1 ARG 1188 HD3 0.04 0.05 -0.05 -0.04 3.22 3.21 1owbB1 ASN 1189 H 0.00 0.22 0.06 -0.55 8.53 8.27 1owbB1 ASN 1189 HA 0.01 0.15 0.34 -0.75 4.76 4.51 1owbB1 ASN 1189 HB2 -0.01 -0.03 0.05 -0.04 2.88 2.85 1owbB1 ASN 1189 HB3 -0.01 0.01 0.04 -0.04 2.79 2.79 1owbB1 ASN 1189 HD21 -0.05 0.05 -0.02 -0.04 7.03 6.97 1owbB1 ASN 1189 HD22 -0.03 -0.04 -0.02 -0.04 7.74 7.61 1owbB1 ASP 1190 H 0.02 0.03 -0.36 -0.55 8.40 7.55 1owbB1 ASP 1190 HA 0.03 0.11 0.42 -0.75 4.63 4.44 1owbB1 ASP 1190 HB2 0.02 0.00 0.08 -0.04 2.71 2.78 1owbB1 ASP 1190 HB3 0.02 -0.01 0.03 -0.04 2.70 2.69 1owbB1 LEU 1191 H 0.04 0.46 -0.35 -0.55 8.37 7.98 1owbB1 LEU 1191 HA 0.06 0.10 0.88 -0.75 4.35 4.63 1owbB1 LEU 1191 HB2 0.04 0.14 0.07 -0.04 1.64 1.85 1owbB1 LEU 1191 HB3 0.06 -0.15 -0.13 -0.04 1.64 1.37 1owbB1 LEU 1191 HG 0.04 -0.07 -0.19 -0.04 1.64 1.38 1owbB1 LEU 1191 HD13 0.06 0.02 -0.09 -0.04 0.93 0.87 1owbB1 LEU 1191 HD23 0.06 0.02 -0.08 -0.04 0.89 0.85 1owbB1 SER 1192 H 0.08 0.07 0.12 -0.55 8.46 8.19 1owbB1 SER 1192 HA 0.12 0.19 0.35 -0.75 4.49 4.40 1owbB1 SER 1192 HB2 0.15 -0.03 0.17 -0.04 3.95 4.20 1owbB1 SER 1192 HB3 0.10 0.14 0.14 -0.04 3.93 4.28 1owbB1 TYR 1193 H 0.27 0.11 0.17 -0.55 8.29 8.29 1owbB1 TYR 1193 HA 0.08 0.23 0.37 -0.75 4.56 4.49 1owbB1 TYR 1193 HB2 0.14 0.01 0.18 -0.04 3.06 3.35 1owbB1 TYR 1193 HB3 0.13 -0.15 0.16 -0.04 2.98 3.09 1owbB1 TYR 1193 HD2 0.03 -0.04 -0.07 -0.04 7.15 7.03 1owbB1 TYR 1193 HE2 -0.15 0.12 -0.03 -0.04 6.85 6.75 1owbB1 ALA 1194 H 0.24 0.02 -0.06 -0.55 8.40 8.06 1owbB1 ALA 1194 HA 0.14 0.17 0.45 -0.75 4.34 4.35 1owbB1 ALA 1194 HB3 0.15 0.01 0.08 -0.04 1.41 1.61 1owbB1 GLY 1195 H 0.12 -0.01 -0.24 -0.55 8.43 7.75 1owbB1 GLY 1195 HA2 0.11 0.07 0.43 -0.51 4.01 4.11 1owbB1 GLY 1195 HA3 0.09 0.01 0.25 -0.51 4.01 3.85 1owbB1 ASN 1196 H 0.06 0.75 -0.29 -0.55 8.53 8.51 1owbB1 ASN 1196 HA 0.02 0.01 0.39 -0.75 4.76 4.42 1owbB1 ASN 1196 HB2 0.03 0.10 0.00 -0.04 2.88 2.98 1owbB1 ASN 1196 HB3 -0.01 0.14 0.03 -0.04 2.79 2.91 1owbB1 ASN 1196 HD21 -0.03 -0.02 -0.05 -0.04 7.03 6.89 1owbB1 ASN 1196 HD22 -0.08 0.07 -0.09 -0.04 7.74 7.60 1owbB1 PHE 1197 H 0.09 0.22 -0.41 -0.55 8.34 7.69 1owbB1 PHE 1197 HA -0.17 0.10 0.38 -0.75 4.62 4.17 1owbB1 PHE 1197 HB2 -0.22 0.08 0.10 -0.04 3.15 3.06 1owbB1 PHE 1197 HB3 -0.11 0.03 0.16 -0.04 3.06 3.10 1owbB1 PHE 1197 HD2 -0.15 -0.00 -0.07 -0.04 7.28 7.01 1owbB1 PHE 1197 HE2 -0.16 0.01 -0.05 -0.04 7.38 7.14 1owbB1 PHE 1197 HZ -0.19 -0.01 -0.13 -0.04 7.32 6.96 1owbB1 LEU 1198 H 0.05 0.57 -0.02 -0.55 8.37 8.42 1owbB1 LEU 1198 HA -0.42 0.05 0.33 -0.75 4.35 3.56 1owbB1 LEU 1198 HB2 0.13 0.04 0.12 -0.04 1.64 1.89 1owbB1 LEU 1198 HB3 0.27 0.00 -0.01 -0.04 1.64 1.86 1owbB1 LEU 1198 HG 0.15 0.15 0.06 -0.04 1.64 1.95 1owbB1 LEU 1198 HD13 0.16 -0.03 -0.19 -0.04 0.93 0.84 1owbB1 LEU 1198 HD23 0.18 0.01 -0.03 -0.04 0.89 1.00 1owbB1 ASN 1199 H -0.06 0.40 -0.51 -0.55 8.53 7.82 1owbB1 ASN 1199 HA -0.26 -0.01 0.33 -0.75 4.76 4.06 1owbB1 ASN 1199 HB2 0.06 0.03 0.07 -0.04 2.88 2.99 1owbB1 ASN 1199 HB3 -0.03 0.13 0.12 -0.04 2.79 2.97 1owbB1 ASN 1199 HD21 0.03 -0.04 -0.07 -0.04 7.03 6.91 1owbB1 ASN 1199 HD22 -0.00 0.07 -0.08 -0.04 7.74 7.69 1owbB1 MET 1200 H -0.19 0.58 -0.02 -0.55 8.47 8.29 1owbB1 MET 1200 HA -0.15 -0.00 0.33 -0.75 4.52 3.94 1owbB1 MET 1200 HB2 -0.20 -0.00 0.09 -0.04 2.15 1.99 1owbB1 MET 1200 HB3 -0.16 -0.02 0.07 -0.04 2.03 1.88 1owbB1 MET 1200 HG2 -0.07 0.09 -0.26 -0.04 2.63 2.34 1owbB1 MET 1200 HG3 -0.07 0.19 0.06 -0.04 2.56 2.69 1owbB1 MET 1200 HE3 0.01 -0.02 -0.27 -0.04 2.10 1.79 1owbB1 MET 1201 H -0.61 0.32 -0.57 -0.55 8.47 7.07 1owbB1 MET 1201 HA -0.42 0.05 0.65 -0.75 4.52 4.05 1owbB1 MET 1201 HB2 -1.36 0.06 0.15 -0.04 2.15 0.96 1owbB1 MET 1201 HB3 -1.75 -0.02 -0.03 -0.04 2.03 0.19 1owbB1 MET 1201 HG2 -1.63 0.07 -0.09 -0.04 2.63 0.93 1owbB1 MET 1201 HG3 -1.46 -0.12 -0.12 -0.04 2.56 0.81 1owbB1 MET 1201 HE3 -0.90 -0.01 -0.06 -0.04 2.10 1.09 1owbB1 PHE 1202 H -0.62 0.52 0.11 -0.55 8.34 7.79 1owbB1 PHE 1202 HA -0.15 0.25 0.92 -0.75 4.62 4.88 1owbB1 PHE 1202 HB2 -1.16 -0.07 0.02 -0.04 3.15 1.90 1owbB1 PHE 1202 HB3 -0.23 -0.05 0.11 -0.04 3.06 2.85 1owbB1 PHE 1202 HD2 -0.08 0.01 -0.06 -0.04 7.28 7.11 1owbB1 PHE 1202 HE2 -0.13 -0.04 -0.09 -0.04 7.38 7.08 1owbB1 PHE 1202 HZ -0.15 -0.08 -0.18 -0.04 7.32 6.86 1owbB1 SER 1203 H -0.30 0.78 0.11 -0.55 8.46 8.51 1owbB1 SER 1203 HA -0.09 -0.06 0.53 -0.75 4.49 4.12 1owbB1 SER 1203 HB2 -0.07 -0.17 0.08 -0.04 3.95 3.75 1owbB1 SER 1203 HB3 -0.11 0.16 -0.01 -0.04 3.93 3.93 1owbB1 THR 1204 H 0.03 0.30 0.22 -0.55 8.28 8.28 1owbB1 THR 1204 HA -0.02 0.21 0.59 -0.75 4.39 4.42 1owbB1 THR 1204 HB 0.04 0.00 -0.04 -0.04 4.32 4.28 1owbB1 THR 1204 HG23 0.00 -0.19 -0.03 -0.04 1.22 0.97 1owbB1 PRO 1205 HA 0.02 0.07 0.46 -0.51 4.44 4.48 1owbB1 PRO 1205 HB2 -0.00 0.03 0.00 -0.04 2.28 2.27 1owbB1 PRO 1205 HB3 0.01 -0.00 0.11 -0.04 2.02 2.10 1owbB1 PRO 1205 HG2 -0.01 0.05 0.05 -0.04 2.03 2.08 1owbB1 PRO 1205 HG3 0.01 0.04 0.02 -0.04 2.03 2.06 1owbB1 PRO 1205 HD2 -0.02 0.12 0.19 -0.04 3.68 3.94 1owbB1 PRO 1205 HD3 -0.02 0.25 0.12 -0.04 3.65 3.96 1owbB1 CYS 1206 H 0.01 0.06 -0.60 -0.55 8.50 7.42 1owbB1 CYS 1206 HA 0.01 0.09 0.49 -0.75 4.58 4.41 1owbB1 CYS 1206 HB2 0.01 0.05 -0.01 -0.04 2.97 2.98 1owbB1 CYS 1206 HB3 0.01 -0.02 0.08 -0.04 2.97 3.00 1owbB1 GLU 1207 H 0.03 0.43 -0.20 -0.55 8.60 8.32 1owbB1 GLU 1207 HA 0.02 0.04 0.35 -0.75 4.29 3.94 1owbB1 GLU 1207 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 1owbB1 GLU 1207 HB3 0.02 0.18 -0.00 -0.04 1.99 2.14 1owbB1 GLU 1207 HG2 0.04 -0.13 -0.29 -0.04 2.34 1.93 1owbB1 GLU 1207 HG3 0.06 0.07 -0.34 -0.04 2.34 2.10 1owbB1 PRO 1208 HA 0.07 0.05 0.61 -0.51 4.44 4.65 1owbB1 PRO 1208 HB2 0.03 0.05 -0.01 -0.04 2.28 2.31 1owbB1 PRO 1208 HB3 0.03 0.00 0.10 -0.04 2.02 2.11 1owbB1 PRO 1208 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1owbB1 PRO 1208 HG3 0.02 0.01 0.06 -0.04 2.03 2.08 1owbB1 PRO 1208 HD2 0.02 0.10 0.22 -0.04 3.68 3.98 1owbB1 PRO 1208 HD3 0.02 0.12 0.10 -0.04 3.65 3.85 1owbB1 TYR 1209 H 0.18 0.09 0.19 -0.55 8.29 8.19 1owbB1 TYR 1209 HA 0.02 0.17 0.72 -0.75 4.56 4.71 1owbB1 TYR 1209 HB2 0.04 0.07 0.06 -0.04 3.06 3.19 1owbB1 TYR 1209 HB3 0.03 -0.08 0.04 -0.04 2.98 2.93 1owbB1 TYR 1209 HD2 0.05 -0.02 -0.21 -0.04 7.15 6.93 1owbB1 TYR 1209 HE2 0.06 -0.04 -0.14 -0.04 6.85 6.68 1owbB1 GLU 1210 H -0.63 0.24 0.08 -0.55 8.60 7.74 1owbB1 GLU 1210 HA -0.10 0.13 0.84 -0.75 4.29 4.40 1owbB1 GLU 1210 HB2 -0.14 0.06 -0.04 -0.04 2.09 1.94 1owbB1 GLU 1210 HB3 -0.24 0.00 0.12 -0.04 1.99 1.84 1owbB1 GLU 1210 HG2 -0.09 -0.01 -0.07 -0.04 2.34 2.13 1owbB1 GLU 1210 HG3 -0.09 0.00 -0.25 -0.04 2.34 1.96 1owbB1 VAL 1211 H -0.01 0.20 0.04 -0.55 8.24 7.91 1owbB1 VAL 1211 HA 0.05 0.10 0.48 -0.75 4.13 4.01 1owbB1 VAL 1211 HB 0.06 -0.02 0.13 -0.04 2.12 2.25 1owbB1 VAL 1211 HG13 0.11 -0.03 -0.15 -0.04 0.97 0.86 1owbB1 VAL 1211 HG23 0.21 0.03 -0.06 -0.04 0.95 1.08 1owbB1 ASN 1212 H -0.02 0.23 0.21 -0.55 8.53 8.39 1owbB1 ASN 1212 HA -0.03 0.18 0.49 -0.75 4.76 4.65 1owbB1 ASN 1212 HB2 -0.05 0.19 0.14 -0.04 2.88 3.12 1owbB1 ASN 1212 HB3 -0.01 -0.13 0.18 -0.04 2.79 2.79 1owbB1 ASN 1212 HD21 -0.03 0.05 -0.00 -0.04 7.03 7.01 1owbB1 ASN 1212 HD22 -0.04 0.10 0.01 -0.04 7.74 7.77 1owbB1 PRO 1213 HA 0.03 0.04 0.42 -0.51 4.44 4.43 1owbB1 PRO 1213 HB2 0.01 0.02 0.08 -0.04 2.28 2.35 1owbB1 PRO 1213 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 1owbB1 PRO 1213 HG2 0.00 0.07 0.10 -0.04 2.03 2.17 1owbB1 PRO 1213 HG3 0.01 0.08 0.12 -0.04 2.03 2.21 1owbB1 PRO 1213 HD2 -0.01 0.09 0.23 -0.04 3.68 3.96 1owbB1 PRO 1213 HD3 -0.01 0.31 0.32 -0.04 3.65 4.23 1owbB1 ILE 1214 H 0.01 0.17 -0.18 -0.55 8.25 7.70 1owbB1 ILE 1214 HA 0.02 0.12 0.48 -0.75 4.18 4.05 1owbB1 ILE 1214 HB -0.00 0.02 0.02 -0.04 1.89 1.89 1owbB1 ILE 1214 HG12 0.01 0.02 -0.02 -0.04 1.49 1.46 1owbB1 ILE 1214 HG13 0.00 -0.08 0.02 -0.04 1.21 1.11 1owbB1 ILE 1214 HG23 0.00 0.05 -0.14 -0.04 0.93 0.80 1owbB1 ILE 1214 HD13 -0.01 0.04 0.01 -0.04 0.88 0.88 1owbB1 LEU 1215 H 0.02 0.14 -0.25 -0.55 8.37 7.74 1owbB1 LEU 1215 HA 0.04 0.13 0.53 -0.75 4.35 4.29 1owbB1 LEU 1215 HB2 0.06 0.05 0.15 -0.04 1.64 1.86 1owbB1 LEU 1215 HB3 0.07 0.06 0.04 -0.04 1.64 1.77 1owbB1 LEU 1215 HG 0.00 -0.11 0.02 -0.04 1.64 1.52 1owbB1 LEU 1215 HD13 -0.01 0.03 0.04 -0.04 0.93 0.95 1owbB1 LEU 1215 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 1owbB1 GLU 1216 H 0.06 0.64 -0.05 -0.55 8.60 8.71 1owbB1 GLU 1216 HA 0.10 0.03 0.25 -0.75 4.29 3.92 1owbB1 GLU 1216 HB2 0.09 0.04 -0.05 -0.04 2.09 2.12 1owbB1 GLU 1216 HB3 0.06 0.11 0.06 -0.04 1.99 2.18 1owbB1 GLU 1216 HG2 0.09 0.01 -0.35 -0.04 2.34 2.05 1owbB1 GLU 1216 HG3 0.10 -0.17 -0.11 -0.04 2.34 2.12 1owbB1 ARG 1217 H 0.05 0.50 -0.26 -0.55 8.46 8.20 1owbB1 ARG 1217 HA 0.06 -0.02 0.46 -0.75 4.34 4.09 1owbB1 ARG 1217 HB2 0.04 0.16 0.16 -0.04 1.90 2.22 1owbB1 ARG 1217 HB3 0.04 0.07 0.05 -0.04 1.80 1.91 1owbB1 ARG 1217 HG2 0.04 -0.04 0.09 -0.04 1.67 1.71 1owbB1 ARG 1217 HG3 0.03 -0.01 0.04 -0.04 1.67 1.70 1owbB1 ARG 1217 HD2 0.03 -0.01 -0.10 -0.04 3.22 3.09 1owbB1 ARG 1217 HD3 0.02 0.05 0.00 -0.04 3.22 3.26 1owbB1 ALA 1218 H 0.05 0.35 -0.41 -0.55 8.40 7.84 1owbB1 ALA 1218 HA 0.04 0.02 0.40 -0.75 4.34 4.05 1owbB1 ALA 1218 HB3 0.04 0.06 0.12 -0.04 1.41 1.59 1owbB1 MET 1219 H 0.08 0.69 -0.10 -0.55 8.47 8.58 1owbB1 MET 1219 HA 0.07 0.04 0.34 -0.75 4.52 4.22 1owbB1 MET 1219 HB2 0.12 0.08 0.07 -0.04 2.15 2.38 1owbB1 MET 1219 HB3 0.11 0.04 0.15 -0.04 2.03 2.30 1owbB1 MET 1219 HG2 0.23 0.05 -0.01 -0.04 2.63 2.85 1owbB1 MET 1219 HG3 0.09 -0.09 -0.25 -0.04 2.56 2.27 1owbB1 MET 1219 HE3 0.19 0.02 -0.06 -0.04 2.10 2.21 1owbB1 ASP 1220 H 0.09 0.57 -0.07 -0.55 8.40 8.45 1owbB1 ASP 1220 HA 0.08 -0.05 0.38 -0.75 4.63 4.30 1owbB1 ASP 1220 HB2 0.11 0.08 0.21 -0.04 2.71 3.07 1owbB1 ASP 1220 HB3 0.09 0.22 0.14 -0.04 2.70 3.11 1owbB1 ARG 1221 H 0.07 0.48 -0.49 -0.55 8.46 7.96 1owbB1 ARG 1221 HA 0.07 -0.02 0.50 -0.75 4.34 4.13 1owbB1 ARG 1221 HB2 0.05 0.21 0.15 -0.04 1.90 2.27 1owbB1 ARG 1221 HB3 0.04 -0.12 -0.03 -0.04 1.80 1.65 1owbB1 ARG 1221 HG2 0.04 0.11 0.07 -0.04 1.67 1.84 1owbB1 ARG 1221 HG3 0.05 0.11 0.08 -0.04 1.67 1.87 1owbB1 ARG 1221 HD2 0.03 -0.03 -0.06 -0.04 3.22 3.13 1owbB1 ARG 1221 HD3 0.02 -0.13 -0.08 -0.04 3.22 2.99 1owbB1 ILE 1222 H 0.07 0.52 -0.07 -0.55 8.25 8.23 1owbB1 ILE 1222 HA 0.15 -0.01 0.39 -0.75 4.18 3.96 1owbB1 ILE 1222 HB 0.07 0.17 0.16 -0.04 1.89 2.25 1owbB1 ILE 1222 HG12 0.10 -0.07 0.01 -0.04 1.49 1.48 1owbB1 ILE 1222 HG13 0.07 0.23 0.04 -0.04 1.21 1.51 1owbB1 ILE 1222 HG23 0.12 -0.02 -0.16 -0.04 0.93 0.83 1owbB1 ILE 1222 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.81 1owbB1 LEU 1223 H 0.04 0.41 -0.26 -0.55 8.37 8.01 1owbB1 LEU 1223 HA -0.05 0.07 0.30 -0.75 4.35 3.92 1owbB1 LEU 1223 HB2 -0.07 0.14 0.18 -0.04 1.64 1.85 1owbB1 LEU 1223 HB3 -0.66 -0.05 -0.03 -0.04 1.64 0.85 1owbB1 LEU 1223 HG -0.54 0.04 -0.07 -0.04 1.64 1.03 1owbB1 LEU 1223 HD13 -0.15 0.07 -0.12 -0.04 0.93 0.69 1owbB1 LEU 1223 HD23 -0.13 -0.04 -0.09 -0.04 0.89 0.59 1owbB1 ILE 1224 H 0.13 0.48 -0.04 -0.55 8.25 8.27 1owbB1 ILE 1224 HA 0.19 -0.00 0.39 -0.75 4.18 4.00 1owbB1 ILE 1224 HB 0.08 0.13 0.15 -0.04 1.89 2.20 1owbB1 ILE 1224 HG12 0.11 -0.11 -0.20 -0.04 1.49 1.24 1owbB1 ILE 1224 HG13 0.16 0.22 0.11 -0.04 1.21 1.66 1owbB1 ILE 1224 HG23 0.06 -0.01 -0.30 -0.04 0.93 0.65 1owbB1 ILE 1224 HD13 0.06 -0.01 -0.20 -0.04 0.88 0.70 1owbB1 LEU 1225 H 0.06 0.66 -0.15 -0.55 8.37 8.40 1owbB1 LEU 1225 HA -0.02 -0.03 0.38 -0.75 4.35 3.92 1owbB1 LEU 1225 HB2 -0.06 0.14 0.08 -0.04 1.64 1.76 1owbB1 LEU 1225 HB3 -0.19 -0.14 0.12 -0.04 1.64 1.39 1owbB1 LEU 1225 HG 0.02 0.08 0.09 -0.04 1.64 1.79 1owbB1 LEU 1225 HD13 0.00 0.00 -0.07 -0.04 0.93 0.83 1owbB1 LEU 1225 HD23 -0.02 -0.05 0.03 -0.04 0.89 0.81 1owbB1 HIS 1226 H 0.10 0.31 -0.80 -0.55 8.41 7.47 1owbB1 HIS 1226 HA -0.09 0.10 0.82 -0.75 4.63 4.71 1owbB1 HIS 1226 HB2 -0.04 0.12 0.06 -0.04 3.26 3.36 1owbB1 HIS 1226 HB3 -0.06 -0.01 0.15 -0.04 3.20 3.23 1owbB1 HIS 1226 HD2 -0.38 -0.05 -0.04 -0.04 6.97 6.47 1owbB1 HIS 1226 HE1 -0.32 -0.05 -0.12 -0.04 7.75 7.22 1owbB1 ALA 1227 H 0.05 0.41 -0.14 -0.55 8.40 8.17 1owbB1 ALA 1227 HA 0.06 0.23 0.15 -0.75 4.34 4.01 1owbB1 ALA 1227 HB3 -0.05 -0.03 0.09 -0.04 1.41 1.38 1owbB1 ASP 1228 H -0.02 0.27 -0.20 -0.55 8.40 7.91 1owbB1 ASP 1228 HA 0.01 0.12 0.52 -0.75 4.63 4.53 1owbB1 ASP 1228 HB2 -0.07 0.12 -0.31 -0.04 2.71 2.41 1owbB1 ASP 1228 HB3 -0.02 -0.02 -0.13 -0.04 2.70 2.50 1owbB1 HIS 1229 H 0.17 0.15 0.08 -0.55 8.41 8.27 1owbB1 HIS 1229 HA 0.11 0.12 0.42 -0.75 4.63 4.53 1owbB1 HIS 1229 HB2 0.06 0.08 -0.31 -0.04 3.26 3.06 1owbB1 HIS 1229 HB3 0.07 -0.05 0.10 -0.04 3.20 3.28 1owbB1 HIS 1229 HD2 0.07 0.06 0.05 -0.04 6.97 7.10 1owbB1 HIS 1229 HE1 -0.52 -0.07 -0.00 -0.04 7.75 7.11 1owbB1 GLU 1230 H 0.19 0.06 0.04 -0.55 8.60 8.34 1owbB1 GLU 1230 HA 0.16 0.04 0.29 -0.75 4.29 4.02 1owbB1 GLU 1230 HB2 -0.04 -0.04 -0.33 -0.04 2.09 1.64 1owbB1 GLU 1230 HB3 -0.12 0.16 0.02 -0.04 1.99 2.01 1owbB1 GLU 1230 HG2 0.07 -0.07 0.16 -0.04 2.34 2.46 1owbB1 GLU 1230 HG3 0.02 0.30 0.01 -0.04 2.34 2.63 1owbB1 GLN 1231 H -0.00 0.15 0.11 -0.55 8.47 8.19 1owbB1 GLN 1231 HA -0.07 0.06 0.48 -0.75 4.36 4.07 1owbB1 GLN 1231 HB2 -0.01 0.02 0.19 -0.04 2.15 2.31 1owbB1 GLN 1231 HB3 0.01 0.06 0.19 -0.04 2.02 2.24 1owbB1 GLN 1231 HG2 0.06 -0.07 0.07 -0.04 2.40 2.42 1owbB1 GLN 1231 HG3 0.03 0.03 0.04 -0.04 2.39 2.45 1owbB1 GLN 1231 HE21 0.03 0.04 -0.10 -0.04 6.97 6.90 1owbB1 GLN 1231 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1owbB1 ASN 1232 H 0.00 0.50 0.02 -0.55 8.53 8.51 1owbB1 ASN 1232 HA 0.02 0.23 0.62 -0.75 4.76 4.88 1owbB1 ASN 1232 HB2 0.10 -0.09 0.17 -0.04 2.88 3.02 1owbB1 ASN 1232 HB3 0.05 0.16 0.03 -0.04 2.79 2.99 1owbB1 ASN 1232 HD21 0.24 0.03 -0.02 -0.04 7.03 7.25 1owbB1 ASN 1232 HD22 0.23 0.05 0.02 -0.04 7.74 8.00 1owbB1 ALA 1233 H 0.07 0.16 0.14 -0.55 8.40 8.22 1owbB1 ALA 1233 HA 0.05 0.14 0.41 -0.75 4.34 4.19 1owbB1 ALA 1233 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 1owbB1 SER 1234 H 0.13 0.10 -0.11 -0.55 8.46 8.03 1owbB1 SER 1234 HA 0.03 0.12 0.37 -0.75 4.49 4.26 1owbB1 SER 1234 HB2 0.24 0.19 0.07 -0.04 3.95 4.40 1owbB1 SER 1234 HB3 0.22 0.03 -0.04 -0.04 3.93 4.10 1owbB1 THR 1235 H 0.17 0.06 -0.25 -0.55 8.28 7.71 1owbB1 THR 1235 HA 0.18 0.08 0.38 -0.75 4.39 4.28 1owbB1 THR 1235 HB -0.00 0.02 0.12 -0.04 4.32 4.42 1owbB1 THR 1235 HG23 -0.33 0.00 -0.17 -0.04 1.22 0.68 1owbB1 SER 1236 H 0.04 0.56 -0.29 -0.55 8.46 8.23 1owbB1 SER 1236 HA 0.02 0.00 0.34 -0.75 4.49 4.10 1owbB1 SER 1236 HB2 0.05 0.12 0.09 -0.04 3.95 4.16 1owbB1 SER 1236 HB3 0.05 -0.04 0.01 -0.04 3.93 3.91 1owbB1 THR 1237 H -0.01 0.39 -0.34 -0.55 8.28 7.77 1owbB1 THR 1237 HA -0.01 0.02 0.44 -0.75 4.39 4.09 1owbB1 THR 1237 HB -0.11 0.18 0.08 -0.04 4.32 4.43 1owbB1 THR 1237 HG23 -0.06 0.00 -0.11 -0.04 1.22 1.01 1owbB1 VAL 1238 H -0.10 0.34 -0.26 -0.55 8.24 7.67 1owbB1 VAL 1238 HA -0.10 0.08 0.51 -0.75 4.13 3.86 1owbB1 VAL 1238 HB -0.00 0.14 0.18 -0.04 2.12 2.39 1owbB1 VAL 1238 HG13 0.14 -0.02 -0.13 -0.04 0.97 0.92 1owbB1 VAL 1238 HG23 -0.73 0.10 0.05 -0.04 0.95 0.32 1owbB1 ARG 1239 H 0.05 0.42 -0.12 -0.55 8.46 8.25 1owbB1 ARG 1239 HA 0.11 0.07 0.43 -0.75 4.34 4.20 1owbB1 ARG 1239 HB2 0.03 0.03 0.12 -0.04 1.90 2.04 1owbB1 ARG 1239 HB3 0.01 0.03 -0.04 -0.04 1.80 1.75 1owbB1 ARG 1239 HG2 0.11 0.06 -0.10 -0.04 1.67 1.70 1owbB1 ARG 1239 HG3 0.12 0.04 -0.08 -0.04 1.67 1.71 1owbB1 ARG 1239 HD2 0.05 -0.05 -0.14 -0.04 3.22 3.03 1owbB1 ARG 1239 HD3 0.04 0.04 -0.08 -0.04 3.22 3.18 1owbB1 THR 1240 H 0.02 0.65 -0.05 -0.55 8.28 8.35 1owbB1 THR 1240 HA -0.01 0.05 0.43 -0.75 4.39 4.11 1owbB1 THR 1240 HB 0.02 0.01 0.14 -0.04 4.32 4.45 1owbB1 THR 1240 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 1owbB1 ALA 1241 H 0.02 0.46 -0.21 -0.55 8.40 8.12 1owbB1 ALA 1241 HA 0.03 0.03 0.44 -0.75 4.34 4.09 1owbB1 ALA 1241 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 1owbB1 GLY 1242 H 0.15 0.53 -0.16 -0.55 8.43 8.40 1owbB1 GLY 1242 HA2 0.32 0.05 0.38 -0.51 4.01 4.25 1owbB1 GLY 1242 HA3 0.45 0.11 0.31 -0.51 4.01 4.36 1owbB1 SER 1243 H 0.02 0.34 -0.53 -0.55 8.46 7.74 1owbB1 SER 1243 HA -0.15 0.02 0.27 -0.75 4.49 3.88 1owbB1 SER 1243 HB2 -0.07 0.40 0.03 -0.04 3.95 4.27 1owbB1 SER 1243 HB3 -0.06 0.15 0.14 -0.04 3.93 4.12 1owbB1 SER 1244 H 0.04 0.33 -0.29 -0.55 8.46 7.98 1owbB1 SER 1244 HA 0.01 0.12 0.64 -0.75 4.49 4.51 1owbB1 SER 1244 HB2 0.03 -0.05 0.12 -0.04 3.95 4.01 1owbB1 SER 1244 HB3 0.02 0.02 0.10 -0.04 3.93 4.02 1owbB1 GLY 1245 H 0.10 0.33 -0.39 -0.55 8.43 7.92 1owbB1 GLY 1245 HA2 0.18 0.04 0.24 -0.51 4.01 3.97 1owbB1 GLY 1245 HA3 0.10 0.12 0.81 -0.51 4.01 4.53 1owbB1 ALA 1246 H 0.13 0.16 0.01 -0.55 8.40 8.16 1owbB1 ALA 1246 HA 0.10 -0.03 0.35 -0.75 4.34 4.00 1owbB1 ALA 1246 HB3 0.09 -0.01 -0.10 -0.04 1.41 1.34 1owbB1 ASN 1247 H 0.10 0.02 0.18 -0.55 8.53 8.28 1owbB1 ASN 1247 HA 0.14 0.31 0.47 -0.75 4.76 4.93 1owbB1 ASN 1247 HB2 0.12 0.04 0.20 -0.04 2.88 3.20 1owbB1 ASN 1247 HB3 0.13 0.08 0.20 -0.04 2.79 3.16 1owbB1 ASN 1247 HD21 0.11 0.01 0.01 -0.04 7.03 7.11 1owbB1 ASN 1247 HD22 0.11 0.11 0.07 -0.04 7.74 7.98 1owbB1 PRO 1248 HA -1.11 0.12 0.40 -0.51 4.44 3.34 1owbB1 PRO 1248 HB2 -1.25 -0.04 0.10 -0.04 2.28 1.04 1owbB1 PRO 1248 HB3 -1.08 0.05 0.02 -0.04 2.02 0.97 1owbB1 PRO 1248 HG2 -0.35 0.13 0.07 -0.04 2.03 1.84 1owbB1 PRO 1248 HG3 -0.80 0.08 0.06 -0.04 2.03 1.33 1owbB1 PRO 1248 HD2 -0.18 0.10 0.26 -0.04 3.68 3.82 1owbB1 PRO 1248 HD3 0.08 0.28 0.21 -0.04 3.65 4.18 1owbB1 PHE 1249 H -0.74 0.19 -0.09 -0.55 8.34 7.14 1owbB1 PHE 1249 HA -0.06 0.07 0.36 -0.75 4.62 4.24 1owbB1 PHE 1249 HB2 0.01 -0.06 0.02 -0.04 3.15 3.08 1owbB1 PHE 1249 HB3 0.02 0.16 0.10 -0.04 3.06 3.31 1owbB1 PHE 1249 HD2 0.05 -0.00 -0.03 -0.04 7.28 7.26 1owbB1 PHE 1249 HE2 0.05 0.09 -0.04 -0.04 7.38 7.44 1owbB1 PHE 1249 HZ -0.07 0.02 0.03 -0.04 7.32 7.26 1owbB1 ALA 1250 H 0.05 0.13 -0.35 -0.55 8.40 7.68 1owbB1 ALA 1250 HA 0.03 0.07 0.40 -0.75 4.34 4.09 1owbB1 ALA 1250 HB3 0.04 0.05 0.02 -0.04 1.41 1.47 1owbB1 CYS 1251 H -0.15 0.46 -0.28 -0.55 8.50 7.98 1owbB1 CYS 1251 HA -0.11 0.03 0.44 -0.75 4.58 4.19 1owbB1 CYS 1251 HB2 -0.43 0.14 0.11 -0.04 2.97 2.75 1owbB1 CYS 1251 HB3 -0.19 -0.06 0.03 -0.04 2.97 2.72 1owbB1 ILE 1252 H -0.18 0.50 -0.14 -0.55 8.25 7.87 1owbB1 ILE 1252 HA -0.27 0.04 0.53 -0.75 4.18 3.71 1owbB1 ILE 1252 HB 0.02 0.10 0.11 -0.04 1.89 2.08 1owbB1 ILE 1252 HG12 -0.23 0.28 -0.04 -0.04 1.49 1.46 1owbB1 ILE 1252 HG13 -0.02 -0.03 -0.07 -0.04 1.21 1.05 1owbB1 ILE 1252 HG23 0.28 -0.01 -0.11 -0.04 0.93 1.05 1owbB1 ILE 1252 HD13 0.18 -0.01 -0.06 -0.04 0.88 0.94 1owbB1 ALA 1253 H -0.05 0.61 -0.12 -0.55 8.40 8.30 1owbB1 ALA 1253 HA -0.02 0.00 0.38 -0.75 4.34 3.95 1owbB1 ALA 1253 HB3 0.00 0.05 0.00 -0.04 1.41 1.43 1owbB1 ALA 1254 H -0.13 0.40 -0.41 -0.55 8.40 7.71 1owbB1 ALA 1254 HA -0.06 0.02 0.44 -0.75 4.34 3.98 1owbB1 ALA 1254 HB3 -0.09 0.05 0.03 -0.04 1.41 1.36 1owbB1 GLY 1255 H -0.50 0.37 -0.36 -0.55 8.43 7.39 1owbB1 GLY 1255 HA2 -0.55 0.05 0.48 -0.51 4.01 3.48 1owbB1 GLY 1255 HA3 -1.72 0.08 0.28 -0.51 4.01 2.14 1owbB1 ILE 1256 H -0.36 0.59 -0.18 -0.55 8.25 7.75 1owbB1 ILE 1256 HA 0.31 0.01 0.35 -0.75 4.18 4.09 1owbB1 ILE 1256 HB 0.02 0.15 0.12 -0.04 1.89 2.15 1owbB1 ILE 1256 HG12 0.41 -0.06 -0.07 -0.04 1.49 1.73 1owbB1 ILE 1256 HG13 0.08 0.32 0.02 -0.04 1.21 1.59 1owbB1 ILE 1256 HG23 0.05 -0.02 -0.17 -0.04 0.93 0.75 1owbB1 ILE 1256 HD13 0.11 -0.02 -0.14 -0.04 0.88 0.79 1owbB1 ALA 1257 H 0.01 0.60 -0.12 -0.55 8.40 8.34 1owbB1 ALA 1257 HA 0.31 -0.01 0.34 -0.75 4.34 4.22 1owbB1 ALA 1257 HB3 0.09 0.04 0.08 -0.04 1.41 1.58 1owbB1 SER 1258 H 0.01 0.48 -0.41 -0.55 8.46 7.99 1owbB1 SER 1258 HA 0.07 0.03 0.49 -0.75 4.49 4.33 1owbB1 SER 1258 HB2 -0.01 0.07 0.09 -0.04 3.95 4.06 1owbB1 SER 1258 HB3 -0.02 0.12 0.19 -0.04 3.93 4.18 1owbB1 LEU 1259 H 0.18 0.59 -0.10 -0.55 8.37 8.50 1owbB1 LEU 1259 HA 0.22 -0.05 0.43 -0.75 4.35 4.20 1owbB1 LEU 1259 HB2 0.46 0.05 0.11 -0.04 1.64 2.21 1owbB1 LEU 1259 HB3 0.35 0.11 0.05 -0.04 1.64 2.10 1owbB1 LEU 1259 HG 0.29 -0.02 0.01 -0.04 1.64 1.88 1owbB1 LEU 1259 HD13 0.31 -0.03 -0.01 -0.04 0.93 1.16 1owbB1 LEU 1259 HD23 0.32 0.01 -0.12 -0.04 0.89 1.05 1owbB1 TRP 1260 H 0.34 0.35 -0.45 -0.55 7.97 7.65 1owbB1 TRP 1260 HA -0.02 -0.01 0.46 -0.75 4.62 4.30 1owbB1 TRP 1260 HB2 0.03 0.08 -0.02 -0.04 3.23 3.28 1owbB1 TRP 1260 HB3 0.03 0.16 0.14 -0.04 3.23 3.52 1owbB1 TRP 1260 HD1 0.12 0.02 -0.09 -0.04 7.22 7.23 1owbB1 TRP 1260 HE1 0.07 -0.03 -0.09 -0.04 10.20 10.10 1owbB1 TRP 1260 HE3 -0.10 0.06 0.10 -0.04 7.59 7.61 1owbB1 TRP 1260 HZ2 -0.83 -0.02 -0.03 -0.04 7.44 6.52 1owbB1 TRP 1260 HZ3 -0.07 0.01 -0.01 -0.04 7.13 7.02 1owbB1 TRP 1260 HH2 -0.29 0.03 -0.02 -0.04 7.19 6.86 1owbB1 GLY 1261 H 0.14 0.53 -0.08 -0.55 8.43 8.48 1owbB1 GLY 1261 HA2 -0.08 -0.02 0.33 -0.51 4.01 3.74 1owbB1 GLY 1261 HA3 -0.00 0.11 0.34 -0.51 4.01 3.95 1owbB1 PRO 1262 HA -0.08 -0.01 0.46 -0.51 4.44 4.30 1owbB1 PRO 1262 HB2 -0.01 -0.05 0.07 -0.04 2.28 2.25 1owbB1 PRO 1262 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.08 1owbB1 PRO 1262 HG2 0.04 0.14 -0.07 -0.04 2.03 2.10 1owbB1 PRO 1262 HG3 0.04 -0.02 0.02 -0.04 2.03 2.04 1owbB1 PRO 1262 HD2 0.04 0.26 -0.33 -0.04 3.68 3.60 1owbB1 PRO 1262 HD3 0.01 0.07 0.09 -0.04 3.65 3.79 1owbB1 ALA 1263 H -0.43 0.59 -0.51 -0.55 8.40 7.50 1owbB1 ALA 1263 HA -0.16 0.04 0.70 -0.75 4.34 4.17 1owbB1 ALA 1263 HB3 -0.33 0.03 0.06 -0.04 1.41 1.12 1owbB1 HIS 1264 H -0.45 0.55 -0.02 -0.55 8.41 7.94 1owbB1 HIS 1264 HA -0.37 0.13 0.54 -0.75 4.63 4.18 1owbB1 HIS 1264 HB2 -0.25 0.05 0.08 -0.04 3.26 3.11 1owbB1 HIS 1264 HB3 -0.22 -0.05 0.06 -0.04 3.20 2.95 1owbB1 HIS 1264 HD2 -0.61 0.00 -0.06 -0.04 6.97 6.25 1owbB1 HIS 1264 HE1 -0.37 0.02 -0.06 -0.04 7.75 7.29 1owbB1 GLY 1265 H -0.10 0.14 -0.23 -0.55 8.43 7.70 1owbB1 GLY 1265 HA2 -0.04 0.08 0.42 -0.51 4.01 3.96 1owbB1 GLY 1265 HA3 -0.05 -0.04 0.33 -0.51 4.01 3.75 1owbB1 GLY 1266 H -0.03 0.18 0.22 -0.55 8.43 8.26 1owbB1 GLY 1266 HA2 -0.02 0.19 0.48 -0.51 4.01 4.14 1owbB1 GLY 1266 HA3 -0.02 0.10 0.36 -0.51 4.01 3.94 1owbB1 ALA 1267 H -0.03 0.05 -0.10 -0.55 8.40 7.77 1owbB1 ALA 1267 HA -0.04 0.22 0.62 -0.75 4.34 4.39 1owbB1 ALA 1267 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 1owbB1 ASN 1268 H -0.04 0.05 -0.35 -0.55 8.53 7.65 1owbB1 ASN 1268 HA -0.05 0.03 0.50 -0.75 4.76 4.49 1owbB1 ASN 1268 HB2 -0.07 0.24 0.05 -0.04 2.88 3.07 1owbB1 ASN 1268 HB3 -0.05 0.06 0.04 -0.04 2.79 2.80 1owbB1 ASN 1268 HD21 -0.04 -0.08 0.12 -0.04 7.03 7.00 1owbB1 ASN 1268 HD22 -0.04 0.04 0.11 -0.04 7.74 7.81 1owbB1 GLU 1269 H -0.04 0.58 -0.04 -0.55 8.60 8.56 1owbB1 GLU 1269 HA 0.01 0.06 0.41 -0.75 4.29 4.02 1owbB1 GLU 1269 HB2 -0.01 0.02 0.06 -0.04 2.09 2.12 1owbB1 GLU 1269 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 1owbB1 GLU 1269 HG2 -0.02 -0.01 0.06 -0.04 2.34 2.33 1owbB1 GLU 1269 HG3 -0.06 0.17 0.00 -0.04 2.34 2.41 1owbB1 ALA 1270 H -0.02 0.17 -0.50 -0.55 8.40 7.50 1owbB1 ALA 1270 HA -0.01 0.09 0.48 -0.75 4.34 4.15 1owbB1 ALA 1270 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 1owbB1 ALA 1271 H -0.04 0.26 -0.34 -0.55 8.40 7.73 1owbB1 ALA 1271 HA -0.06 0.15 0.71 -0.75 4.34 4.39 1owbB1 ALA 1271 HB3 -0.08 0.03 0.14 -0.04 1.41 1.46 1owbB1 LEU 1272 H -0.00 0.49 -0.04 -0.55 8.37 8.26 1owbB1 LEU 1272 HA 0.04 0.05 0.39 -0.75 4.35 4.08 1owbB1 LEU 1272 HB2 0.03 0.09 0.07 -0.04 1.64 1.79 1owbB1 LEU 1272 HB3 0.05 -0.04 0.01 -0.04 1.64 1.62 1owbB1 LEU 1272 HG 0.02 0.17 0.03 -0.04 1.64 1.83 1owbB1 LEU 1272 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.82 1owbB1 LEU 1272 HD23 0.08 -0.02 -0.11 -0.04 0.89 0.80 1owbB1 LYS 1273 H 0.01 0.17 -0.69 -0.55 8.42 7.35 1owbB1 LYS 1273 HA 0.02 0.00 0.41 -0.75 4.32 4.00 1owbB1 LYS 1273 HB2 0.01 0.13 0.20 -0.04 1.87 2.17 1owbB1 LYS 1273 HB3 0.01 0.09 0.12 -0.04 1.79 1.96 1owbB1 LYS 1273 HG2 0.02 -0.00 0.02 -0.04 1.46 1.46 1owbB1 LYS 1273 HG3 0.03 -0.05 0.01 -0.04 1.46 1.40 1owbB1 LYS 1273 HD2 0.02 -0.03 0.01 -0.04 1.69 1.66 1owbB1 LYS 1273 HD3 0.02 -0.02 0.04 -0.04 1.68 1.68 1owbB1 LYS 1273 HE2 0.01 0.10 -0.05 -0.04 2.99 3.02 1owbB1 LYS 1273 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1owbB1 MET 1274 H -0.00 0.30 -0.16 -0.55 8.47 8.06 1owbB1 MET 1274 HA 0.11 0.01 0.18 -0.75 4.52 4.07 1owbB1 MET 1274 HB2 -0.06 0.14 0.11 -0.04 2.15 2.30 1owbB1 MET 1274 HB3 0.01 -0.06 -0.03 -0.04 2.03 1.91 1owbB1 MET 1274 HG2 -0.04 -0.04 -0.00 -0.04 2.63 2.51 1owbB1 MET 1274 HG3 -0.06 0.08 0.12 -0.04 2.56 2.66 1owbB1 MET 1274 HE3 -0.14 0.06 0.14 -0.04 2.10 2.11 1owbB1 LEU 1275 H 0.04 0.31 -0.42 -0.55 8.37 7.76 1owbB1 LEU 1275 HA 0.10 -0.02 0.43 -0.75 4.35 4.11 1owbB1 LEU 1275 HB2 0.07 0.05 0.13 -0.04 1.64 1.85 1owbB1 LEU 1275 HB3 0.07 0.03 0.01 -0.04 1.64 1.71 1owbB1 LEU 1275 HG 0.16 -0.02 0.00 -0.04 1.64 1.74 1owbB1 LEU 1275 HD13 0.12 -0.01 -0.00 -0.04 0.93 1.00 1owbB1 LEU 1275 HD23 0.13 -0.00 0.05 -0.04 0.89 1.03 1owbB1 GLU 1276 H 0.04 0.45 -0.21 -0.55 8.60 8.33 1owbB1 GLU 1276 HA 0.03 0.07 0.61 -0.75 4.29 4.24 1owbB1 GLU 1276 HB2 0.01 -0.04 0.14 -0.04 2.09 2.16 1owbB1 GLU 1276 HB3 0.01 0.03 0.30 -0.04 1.99 2.29 1owbB1 GLU 1276 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 1owbB1 GLU 1276 HG3 -0.01 0.05 -0.22 -0.04 2.34 2.13 1owbB1 GLU 1277 H 0.01 0.31 0.17 -0.55 8.60 8.55 1owbB1 GLU 1277 HA -0.01 0.01 0.34 -0.75 4.29 3.87 1owbB1 GLU 1277 HB2 0.00 -0.05 0.14 -0.04 2.09 2.14 1owbB1 GLU 1277 HB3 0.01 -0.05 0.14 -0.04 1.99 2.05 1owbB1 GLU 1277 HG2 0.04 0.27 -0.31 -0.04 2.34 2.30 1owbB1 GLU 1277 HG3 0.04 -0.03 -0.29 -0.04 2.34 2.02 1owbB1 ILE 1278 H -0.01 0.36 -1.22 -0.55 8.25 6.83 1owbB1 ILE 1278 HA -0.30 0.05 0.89 -0.75 4.18 4.06 1owbB1 ILE 1278 HB 0.07 0.50 0.07 -0.04 1.89 2.48 1owbB1 ILE 1278 HG12 0.08 -0.11 -0.48 -0.04 1.49 0.94 1owbB1 ILE 1278 HG13 0.47 -0.07 -0.09 -0.04 1.21 1.48 1owbB1 ILE 1278 HG23 -0.30 -0.06 -0.20 -0.04 0.93 0.33 1owbB1 ILE 1278 HD13 -0.17 0.02 -0.07 -0.04 0.88 0.62 1owbB1 SER 1279 H -0.30 0.14 0.06 -0.55 8.46 7.81 1owbB1 SER 1279 HA -0.01 0.14 0.86 -0.75 4.49 4.73 1owbB1 SER 1279 HB2 -0.02 0.17 -0.15 -0.04 3.95 3.91 1owbB1 SER 1279 HB3 -0.03 -0.03 0.13 -0.04 3.93 3.95 1owbB1 SER 1280 H 0.06 0.26 0.11 -0.55 8.46 8.34 1owbB1 SER 1280 HA 0.06 0.13 0.46 -0.75 4.49 4.38 1owbB1 SER 1280 HB2 0.16 0.41 0.18 -0.04 3.95 4.67 1owbB1 SER 1280 HB3 0.22 -0.09 -0.05 -0.04 3.93 3.97 1owbB1 VAL 1281 H 0.04 0.26 0.16 -0.55 8.24 8.14 1owbB1 VAL 1281 HA 0.05 0.09 0.44 -0.75 4.13 3.97 1owbB1 VAL 1281 HB 0.04 0.08 0.07 -0.04 2.12 2.26 1owbB1 VAL 1281 HG13 0.04 0.00 0.05 -0.04 0.97 1.03 1owbB1 VAL 1281 HG23 0.02 0.02 0.00 -0.04 0.95 0.95 1owbB1 LYS 1282 H 0.00 -0.02 -0.43 -0.55 8.42 7.41 1owbB1 LYS 1282 HA -0.04 0.20 0.61 -0.75 4.32 4.33 1owbB1 LYS 1282 HB2 -0.08 -0.05 -0.02 -0.04 1.87 1.67 1owbB1 LYS 1282 HB3 -0.12 0.07 -0.00 -0.04 1.79 1.70 1owbB1 LYS 1282 HG2 -0.03 0.03 -0.03 -0.04 1.46 1.39 1owbB1 LYS 1282 HG3 -0.00 0.06 -0.04 -0.04 1.46 1.43 1owbB1 LYS 1282 HD2 0.00 -0.16 -0.26 -0.04 1.69 1.23 1owbB1 LYS 1282 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 1owbB1 LYS 1282 HE2 0.02 0.04 -0.08 -0.04 2.99 2.93 1owbB1 LYS 1282 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1owbB1 HIS 1283 H 0.06 0.03 -0.44 -0.55 8.41 7.51 1owbB1 HIS 1283 HA -0.27 0.18 0.53 -0.75 4.63 4.32 1owbB1 HIS 1283 HB2 -0.06 -0.14 0.05 -0.04 3.26 3.07 1owbB1 HIS 1283 HB3 -0.05 0.04 -0.02 -0.04 3.20 3.13 1owbB1 HIS 1283 HD2 -0.08 0.04 -0.13 -0.04 6.97 6.76 1owbB1 HIS 1283 HE1 -0.28 0.02 -0.01 -0.04 7.75 7.43 1owbB1 ILE 1284 H 0.14 0.36 0.08 -0.55 8.25 8.28 1owbB1 ILE 1284 HA 0.31 0.08 0.55 -0.75 4.18 4.36 1owbB1 ILE 1284 HB 0.12 0.01 0.15 -0.04 1.89 2.13 1owbB1 ILE 1284 HG12 0.19 0.08 -0.09 -0.04 1.49 1.63 1owbB1 ILE 1284 HG13 0.10 -0.20 -0.13 -0.04 1.21 0.94 1owbB1 ILE 1284 HG23 0.15 -0.01 -0.14 -0.04 0.93 0.89 1owbB1 ILE 1284 HD13 0.09 0.06 0.12 -0.04 0.88 1.11 1owbB1 PRO 1285 HA 0.07 0.05 0.31 -0.51 4.44 4.35 1owbB1 PRO 1285 HB2 0.05 0.06 0.13 -0.04 2.28 2.47 1owbB1 PRO 1285 HB3 0.07 0.02 -0.03 -0.04 2.02 2.05 1owbB1 PRO 1285 HG2 0.05 0.32 0.02 -0.04 2.03 2.38 1owbB1 PRO 1285 HG3 0.07 -0.06 0.07 -0.04 2.03 2.08 1owbB1 PRO 1285 HD2 0.09 0.11 0.16 -0.04 3.68 3.99 1owbB1 PRO 1285 HD3 0.10 0.15 0.12 -0.04 3.65 3.98 1owbB1 GLU 1286 H 0.04 0.32 -1.34 -0.55 8.60 7.07 1owbB1 GLU 1286 HA 0.09 0.13 0.79 -0.75 4.29 4.54 1owbB1 GLU 1286 HB2 -0.00 0.26 -0.16 -0.04 2.09 2.15 1owbB1 GLU 1286 HB3 -0.17 0.28 -0.06 -0.04 1.99 2.00 1owbB1 GLU 1286 HG2 0.10 -0.01 -0.03 -0.04 2.34 2.36 1owbB1 GLU 1286 HG3 0.17 -0.01 0.07 -0.04 2.34 2.53 1owbB1 PHE 1287 H 0.17 0.15 -0.05 -0.55 8.34 8.06 1owbB1 PHE 1287 HA 0.06 -0.10 0.24 -0.75 4.62 4.06 1owbB1 PHE 1287 HB2 0.05 0.01 0.13 -0.04 3.15 3.29 1owbB1 PHE 1287 HB3 0.04 -0.01 -0.01 -0.04 3.06 3.05 1owbB1 PHE 1287 HD2 0.05 -0.07 -0.07 -0.04 7.28 7.16 1owbB1 PHE 1287 HE2 0.03 -0.03 -0.02 -0.04 7.38 7.31 1owbB1 PHE 1287 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.24 1owbB1 PHE 1288 H 0.10 -0.05 -0.14 -0.55 8.34 7.70 1owbB1 PHE 1288 HA -0.04 0.21 0.95 -0.75 4.62 4.99 1owbB1 PHE 1288 HB2 -0.24 0.09 0.03 -0.04 3.15 2.99 1owbB1 PHE 1288 HB3 -0.09 0.29 0.28 -0.04 3.06 3.50 1owbB1 PHE 1288 HD2 0.01 -0.00 -0.02 -0.04 7.28 7.22 1owbB1 PHE 1288 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.31 1owbB1 PHE 1288 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.24 1owbB1 ARG 1289 H 0.14 0.35 0.27 -0.55 8.46 8.66 1owbB1 ARG 1289 HA -0.24 0.21 0.63 -0.75 4.34 4.18 1owbB1 ARG 1289 HB2 0.13 0.01 0.07 -0.04 1.90 2.07 1owbB1 ARG 1289 HB3 0.09 0.01 -0.13 -0.04 1.80 1.73 1owbB1 ARG 1289 HG2 -0.03 0.06 0.07 -0.04 1.67 1.73 1owbB1 ARG 1289 HG3 -0.05 -0.04 -0.06 -0.04 1.67 1.48 1owbB1 ARG 1289 HD2 0.07 0.03 -0.11 -0.04 3.22 3.17 1owbB1 ARG 1289 HD3 0.12 0.05 -0.23 -0.04 3.22 3.12 1owbB1 ARG 1290 H 0.07 -0.08 -0.03 -0.55 8.46 7.86 1owbB1 ARG 1290 HA 0.11 0.20 0.42 -0.75 4.34 4.31 1owbB1 ARG 1290 HB2 0.10 -0.20 0.03 -0.04 1.90 1.79 1owbB1 ARG 1290 HB3 0.08 0.06 -0.06 -0.04 1.80 1.85 1owbB1 ARG 1290 HG2 0.08 0.05 -0.02 -0.04 1.67 1.74 1owbB1 ARG 1290 HG3 0.05 0.05 -0.06 -0.04 1.67 1.67 1owbB1 ARG 1290 HD2 0.17 0.05 -0.05 -0.04 3.22 3.34 1owbB1 ARG 1290 HD3 0.13 0.01 -0.29 -0.04 3.22 3.02 1owbB1 ALA 1291 H 0.05 -0.04 -0.53 -0.55 8.40 7.33 1owbB1 ALA 1291 HA 0.00 0.12 0.43 -0.75 4.34 4.14 1owbB1 ALA 1291 HB3 0.10 0.03 -0.09 -0.04 1.41 1.41 1owbB1 LYS 1292 H -0.08 0.10 -0.65 -0.55 8.42 7.24 1owbB1 LYS 1292 HA -0.07 0.09 0.58 -0.75 4.32 4.17 1owbB1 LYS 1292 HB2 -0.20 0.09 0.11 -0.04 1.87 1.83 1owbB1 LYS 1292 HB3 -0.24 0.01 0.27 -0.04 1.79 1.79 1owbB1 LYS 1292 HG2 -0.18 -0.01 0.06 -0.04 1.46 1.28 1owbB1 LYS 1292 HG3 -0.11 -0.08 -0.00 -0.04 1.46 1.23 1owbB1 LYS 1292 HD2 -0.07 -0.07 -0.02 -0.04 1.69 1.49 1owbB1 LYS 1292 HD3 -0.07 0.03 -0.03 -0.04 1.68 1.58 1owbB1 LYS 1292 HE2 -0.12 -0.02 0.01 -0.04 2.99 2.82 1owbB1 LYS 1292 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.86 1owbB1 ASP 1293 H -0.06 0.43 -0.52 -0.55 8.40 7.71 1owbB1 ASP 1293 HA -0.18 0.07 0.68 -0.75 4.63 4.44 1owbB1 ASP 1293 HB2 -0.08 -0.01 -0.06 -0.04 2.71 2.51 1owbB1 ASP 1293 HB3 -0.05 0.09 -0.10 -0.04 2.70 2.60 1owbB1 LYS 1294 H -0.09 0.03 -0.12 -0.55 8.42 7.69 1owbB1 LYS 1294 HA 0.02 0.53 1.55 -0.75 4.32 5.66 1owbB1 LYS 1294 HB2 -0.04 -0.06 0.06 -0.04 1.87 1.80 1owbB1 LYS 1294 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.72 1owbB1 LYS 1294 HG2 -0.01 -0.03 -0.05 -0.04 1.46 1.33 1owbB1 LYS 1294 HG3 0.01 0.05 -0.04 -0.04 1.46 1.44 1owbB1 LYS 1294 HD2 -0.03 -0.19 -0.74 -0.04 1.69 0.70 1owbB1 LYS 1294 HD3 -0.03 -0.02 -0.14 -0.04 1.68 1.45 1owbB1 LYS 1294 HE2 -0.01 0.20 0.01 -0.04 2.99 3.15 1owbB1 LYS 1294 HE3 0.00 -0.06 -0.04 -0.04 2.99 2.85 1owbB1 ASN 1295 H -0.04 -0.05 0.03 -0.55 8.53 7.93 1owbB1 ASN 1295 HA 0.01 0.36 0.77 -0.75 4.76 5.15 1owbB1 ASN 1295 HB2 -0.01 0.05 0.03 -0.04 2.88 2.91 1owbB1 ASN 1295 HB3 -0.01 0.06 0.03 -0.04 2.79 2.83 1owbB1 ASN 1295 HD21 -0.03 -0.11 0.06 -0.04 7.03 6.91 1owbB1 ASN 1295 HD22 -0.02 0.10 0.04 -0.04 7.74 7.82 1owbB1 ASP 1296 H -0.03 -0.06 0.09 -0.55 8.40 7.85 1owbB1 ASP 1296 HA 0.03 0.26 0.72 -0.75 4.63 4.88 1owbB1 ASP 1296 HB2 -0.02 -0.11 0.08 -0.04 2.71 2.62 1owbB1 ASP 1296 HB3 0.00 0.08 0.10 -0.04 2.70 2.84 1owbB1 SER 1297 H -0.09 -0.03 0.04 -0.55 8.46 7.84 1owbB1 SER 1297 HA -0.18 -0.03 0.19 -0.75 4.49 3.71 1owbB1 SER 1297 HB2 -0.53 0.17 0.13 -0.04 3.95 3.67 1owbB1 SER 1297 HB3 -0.21 -0.02 0.01 -0.04 3.93 3.68 1owbB1 PHE 1298 H 0.02 -0.12 -0.20 -0.55 8.34 7.49 1owbB1 PHE 1298 HA 0.24 0.23 1.14 -0.75 4.62 5.48 1owbB1 PHE 1298 HB2 0.07 0.02 -0.03 -0.04 3.15 3.16 1owbB1 PHE 1298 HB3 0.22 0.13 -0.10 -0.04 3.06 3.27 1owbB1 PHE 1298 HD2 0.26 0.00 -0.06 -0.04 7.28 7.45 1owbB1 PHE 1298 HE2 0.10 -0.00 -0.11 -0.04 7.38 7.32 1owbB1 PHE 1298 HZ -0.31 0.01 -0.09 -0.04 7.32 6.89 1owbB1 ARG 1299 H 0.16 0.14 0.12 -0.55 8.46 8.32 1owbB1 ARG 1299 HA 0.11 0.26 0.38 -0.75 4.34 4.34 1owbB1 ARG 1299 HB2 0.00 0.11 0.02 -0.04 1.90 2.00 1owbB1 ARG 1299 HB3 0.02 -0.11 0.07 -0.04 1.80 1.74 1owbB1 ARG 1299 HG2 0.01 -0.02 -0.29 -0.04 1.67 1.32 1owbB1 ARG 1299 HG3 -0.01 0.12 0.05 -0.04 1.67 1.79 1owbB1 ARG 1299 HD2 -0.57 -0.11 0.07 -0.04 3.22 2.58 1owbB1 ARG 1299 HD3 -0.17 -0.00 0.01 -0.04 3.22 3.01 1owbB1 LEU 1300 H 0.07 0.02 -0.22 -0.55 8.37 7.69 1owbB1 LEU 1300 HA 0.11 0.09 0.35 -0.75 4.35 4.14 1owbB1 LEU 1300 HB2 0.04 -0.04 0.02 -0.04 1.64 1.63 1owbB1 LEU 1300 HB3 0.05 -0.03 -0.07 -0.04 1.64 1.55 1owbB1 LEU 1300 HG 0.09 0.06 -0.16 -0.04 1.64 1.59 1owbB1 LEU 1300 HD13 0.12 0.00 -0.05 -0.04 0.93 0.97 1owbB1 LEU 1300 HD23 0.00 0.03 -0.07 -0.04 0.89 0.80 1owbB1 MET 1301 H 0.11 0.13 -0.50 -0.55 8.47 7.67 1owbB1 MET 1301 HA 0.09 0.14 0.58 -0.75 4.52 4.58 1owbB1 MET 1301 HB2 0.23 0.13 0.00 -0.04 2.15 2.47 1owbB1 MET 1301 HB3 0.15 0.02 0.07 -0.04 2.03 2.23 1owbB1 MET 1301 HG2 0.09 0.01 -0.13 -0.04 2.63 2.56 1owbB1 MET 1301 HG3 0.07 -0.18 -0.20 -0.04 2.56 2.20 1owbB1 MET 1301 HE3 -0.10 -0.01 -0.17 -0.04 2.10 1.78 1owbB1 GLY 1302 H 0.03 0.33 -0.44 -0.55 8.43 7.80 1owbB1 GLY 1302 HA2 0.00 -0.16 0.17 -0.51 4.01 3.51 1owbB1 GLY 1302 HA3 -0.12 0.14 0.69 -0.51 4.01 4.21 1owbB1 PHE 1303 H 0.11 0.40 -0.03 -0.55 8.34 8.27 1owbB1 PHE 1303 HA -0.01 0.30 0.85 -0.75 4.62 5.00 1owbB1 PHE 1303 HB2 0.34 -0.13 -0.07 -0.04 3.15 3.25 1owbB1 PHE 1303 HB3 0.06 0.12 -0.13 -0.04 3.06 3.08 1owbB1 PHE 1303 HD2 0.27 0.06 -0.14 -0.04 7.28 7.44 1owbB1 PHE 1303 HE2 -0.15 -0.03 -0.10 -0.04 7.38 7.06 1owbB1 PHE 1303 HZ 0.09 -0.07 -0.08 -0.04 7.32 7.22 1owbB1 GLY 1304 H -0.27 1.05 0.05 -0.55 8.43 8.71 1owbB1 GLY 1304 HA2 -1.14 0.14 0.40 -0.51 4.01 2.89 1owbB1 GLY 1304 HA3 -0.22 0.13 0.47 -0.51 4.01 3.87 1owbB1 HIS 1305 H -0.05 0.46 0.12 -0.55 8.41 8.40 1owbB1 HIS 1305 HA 0.06 0.01 0.43 -0.75 4.63 4.38 1owbB1 HIS 1305 HB2 0.18 0.13 -0.17 -0.04 3.26 3.36 1owbB1 HIS 1305 HB3 0.36 -0.04 -0.01 -0.04 3.20 3.46 1owbB1 HIS 1305 HD2 0.15 0.01 0.04 -0.04 6.97 7.12 1owbB1 HIS 1305 HE1 0.12 0.05 0.03 -0.04 7.75 7.90 1owbB1 ARG 1306 H -0.06 0.12 0.13 -0.55 8.46 8.09 1owbB1 ARG 1306 HA 0.08 0.20 0.40 -0.75 4.34 4.26 1owbB1 ARG 1306 HB2 0.02 0.06 0.09 -0.04 1.90 2.03 1owbB1 ARG 1306 HB3 -0.00 0.01 0.12 -0.04 1.80 1.88 1owbB1 ARG 1306 HG2 -0.02 -0.00 0.04 -0.04 1.67 1.65 1owbB1 ARG 1306 HG3 0.09 -0.15 0.06 -0.04 1.67 1.62 1owbB1 ARG 1306 HD2 0.02 0.05 -0.40 -0.04 3.22 2.85 1owbB1 ARG 1306 HD3 0.01 0.04 -0.06 -0.04 3.22 3.17 1owbB1 VAL 1307 H 0.62 -0.05 -0.28 -0.55 8.24 7.98 1owbB1 VAL 1307 HA -0.14 0.14 0.49 -0.75 4.13 3.87 1owbB1 VAL 1307 HB -0.72 -0.04 0.02 -0.04 2.12 1.34 1owbB1 VAL 1307 HG13 -0.83 -0.00 -0.11 -0.04 0.97 -0.01 1owbB1 VAL 1307 HG23 -0.02 0.00 -0.01 -0.04 0.95 0.88 1owbB1 TYR 1308 H 0.12 0.11 -0.16 -0.55 8.29 7.81 1owbB1 TYR 1308 HA -0.06 0.10 1.05 -0.75 4.56 4.89 1owbB1 TYR 1308 HB2 0.04 -0.06 -0.12 -0.04 3.06 2.88 1owbB1 TYR 1308 HB3 -0.25 0.15 0.12 -0.04 2.98 2.96 1owbB1 TYR 1308 HD2 -0.15 0.00 0.04 -0.04 7.15 7.00 1owbB1 TYR 1308 HE2 -0.09 0.04 -0.15 -0.04 6.85 6.60 1owbB1 LYS 1309 H 0.07 0.39 0.07 -0.55 8.42 8.40 1owbB1 LYS 1309 HA 0.12 0.15 0.40 -0.75 4.32 4.23 1owbB1 LYS 1309 HB2 0.04 -0.10 0.05 -0.04 1.87 1.83 1owbB1 LYS 1309 HB3 0.04 -0.02 0.24 -0.04 1.79 2.01 1owbB1 LYS 1309 HG2 0.06 0.07 -0.20 -0.04 1.46 1.35 1owbB1 LYS 1309 HG3 0.06 0.02 0.02 -0.04 1.46 1.51 1owbB1 LYS 1309 HD2 0.03 -0.08 0.06 -0.04 1.69 1.67 1owbB1 LYS 1309 HD3 0.04 0.07 0.08 -0.04 1.68 1.83 1owbB1 LYS 1309 HE2 0.04 0.03 -0.01 -0.04 2.99 3.01 1owbB1 LYS 1309 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1owbB1 ASN 1310 H -0.03 0.03 0.09 -0.55 8.53 8.07 1owbB1 ASN 1310 HA -0.00 0.31 0.96 -0.75 4.76 5.27 1owbB1 ASN 1310 HB2 0.13 -0.02 0.03 -0.04 2.88 2.98 1owbB1 ASN 1310 HB3 0.05 0.02 0.02 -0.04 2.79 2.84 1owbB1 ASN 1310 HD21 0.05 0.01 -0.01 -0.04 7.03 7.04 1owbB1 ASN 1310 HD22 0.07 0.04 0.03 -0.04 7.74 7.83 1owbB1 TYR 1311 H -0.39 0.11 0.03 -0.55 8.29 7.49 1owbB1 TYR 1311 HA -1.16 0.16 0.35 -0.75 4.56 3.17 1owbB1 TYR 1311 HB2 -0.21 -0.02 0.03 -0.04 3.06 2.82 1owbB1 TYR 1311 HB3 -0.24 0.19 -0.25 -0.04 2.98 2.64 1owbB1 TYR 1311 HD2 -0.16 -0.02 -0.35 -0.04 7.15 6.58 1owbB1 TYR 1311 HE2 -0.11 0.00 -0.08 -0.04 6.85 6.63 1owbB1 ASP 1312 H -0.01 0.30 0.06 -0.55 8.40 8.20 1owbB1 ASP 1312 HA -0.71 0.18 0.70 -0.75 4.63 4.05 1owbB1 ASP 1312 HB2 0.32 0.13 0.03 -0.04 2.71 3.15 1owbB1 ASP 1312 HB3 0.13 0.03 0.19 -0.04 2.70 3.01 1owbB1 PRO 1313 HA 0.06 0.11 0.44 -0.51 4.44 4.54 1owbB1 PRO 1313 HB2 -0.12 -0.09 0.06 -0.04 2.28 2.09 1owbB1 PRO 1313 HB3 -0.18 0.36 0.22 -0.04 2.02 2.37 1owbB1 PRO 1313 HG2 -0.36 -0.05 0.02 -0.04 2.03 1.60 1owbB1 PRO 1313 HG3 -0.44 0.05 -0.22 -0.04 2.03 1.38 1owbB1 PRO 1313 HD2 -2.06 0.04 0.25 -0.04 3.68 1.87 1owbB1 PRO 1313 HD3 -1.28 0.30 0.15 -0.04 3.65 2.78 1owbB1 ARG 1314 H -0.19 0.11 -0.34 -0.55 8.46 7.49 1owbB1 ARG 1314 HA -0.06 0.09 0.42 -0.75 4.34 4.03 1owbB1 ARG 1314 HB2 -0.13 -0.09 0.03 -0.04 1.90 1.67 1owbB1 ARG 1314 HB3 -0.15 0.09 0.10 -0.04 1.80 1.81 1owbB1 ARG 1314 HG2 -0.08 0.03 0.04 -0.04 1.67 1.63 1owbB1 ARG 1314 HG3 -0.11 -0.12 0.02 -0.04 1.67 1.42 1owbB1 ARG 1314 HD2 -0.31 0.39 0.13 -0.04 3.22 3.39 1owbB1 ARG 1314 HD3 -0.20 0.04 0.05 -0.04 3.22 3.08 1owbB1 ALA 1315 H -0.00 0.46 -0.35 -0.55 8.40 7.97 1owbB1 ALA 1315 HA 0.07 0.07 0.47 -0.75 4.34 4.20 1owbB1 ALA 1315 HB3 0.20 0.03 -0.09 -0.04 1.41 1.51 1owbB1 THR 1316 H -0.02 0.29 -0.25 -0.55 8.28 7.74 1owbB1 THR 1316 HA -0.11 0.11 0.34 -0.75 4.39 3.98 1owbB1 THR 1316 HB -0.03 -0.04 0.16 -0.04 4.32 4.36 1owbB1 THR 1316 HG23 -0.06 0.01 -0.09 -0.04 1.22 1.04 1owbB1 VAL 1317 H -0.04 0.19 -0.07 -0.55 8.24 7.77 1owbB1 VAL 1317 HA -0.04 0.09 0.46 -0.75 4.13 3.90 1owbB1 VAL 1317 HB -0.01 0.03 0.06 -0.04 2.12 2.16 1owbB1 VAL 1317 HG13 0.00 0.02 -0.16 -0.04 0.97 0.79 1owbB1 VAL 1317 HG23 -0.01 0.01 0.04 -0.04 0.95 0.94 1owbB1 MET 1318 H -0.04 0.26 -0.32 -0.55 8.47 7.82 1owbB1 MET 1318 HA 0.02 0.04 0.28 -0.75 4.52 4.10 1owbB1 MET 1318 HB2 0.02 0.20 0.14 -0.04 2.15 2.46 1owbB1 MET 1318 HB3 0.06 0.01 0.06 -0.04 2.03 2.12 1owbB1 MET 1318 HG2 0.14 0.09 -0.05 -0.04 2.63 2.77 1owbB1 MET 1318 HG3 0.12 -0.02 -0.18 -0.04 2.56 2.44 1owbB1 MET 1318 HE3 0.05 -0.00 -0.09 -0.04 2.10 2.02 1owbB1 ARG 1319 H -0.23 0.58 -0.34 -0.55 8.46 7.91 1owbB1 ARG 1319 HA -0.28 0.03 0.58 -0.75 4.34 3.92 1owbB1 ARG 1319 HB2 -1.14 0.05 0.10 -0.04 1.90 0.87 1owbB1 ARG 1319 HB3 -0.33 0.13 0.12 -0.04 1.80 1.68 1owbB1 ARG 1319 HG2 -0.14 -0.04 -0.11 -0.04 1.67 1.34 1owbB1 ARG 1319 HG3 -0.28 -0.04 0.05 -0.04 1.67 1.36 1owbB1 ARG 1319 HD2 -0.34 0.02 -0.02 -0.04 3.22 2.83 1owbB1 ARG 1319 HD3 -0.15 0.00 -0.04 -0.04 3.22 2.99 1owbB1 GLU 1320 H -0.09 0.38 -0.12 -0.55 8.60 8.23 1owbB1 GLU 1320 HA -0.02 0.04 0.48 -0.75 4.29 4.03 1owbB1 GLU 1320 HB2 -0.02 0.12 0.18 -0.04 2.09 2.33 1owbB1 GLU 1320 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.94 1owbB1 GLU 1320 HG2 -0.06 -0.04 0.04 -0.04 2.34 2.25 1owbB1 GLU 1320 HG3 -0.07 0.43 0.16 -0.04 2.34 2.83 1owbB1 THR 1321 H 0.00 0.66 -0.11 -0.55 8.28 8.29 1owbB1 THR 1321 HA 0.04 0.01 0.41 -0.75 4.39 4.09 1owbB1 THR 1321 HB 0.03 0.10 0.05 -0.04 4.32 4.46 1owbB1 THR 1321 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.17 1owbB1 CYS 1322 H 0.04 0.35 -0.39 -0.55 8.50 7.95 1owbB1 CYS 1322 HA 0.04 0.01 0.39 -0.75 4.58 4.27 1owbB1 CYS 1322 HB2 0.12 0.26 0.25 -0.04 2.97 3.56 1owbB1 CYS 1322 HB3 0.13 0.07 0.09 -0.04 2.97 3.22 1owbB1 HIS 1323 H 0.14 0.41 -0.33 -0.55 8.41 8.08 1owbB1 HIS 1323 HA 0.02 0.01 0.37 -0.75 4.63 4.28 1owbB1 HIS 1323 HB2 0.01 0.01 0.12 -0.04 3.26 3.36 1owbB1 HIS 1323 HB3 -0.00 0.26 0.22 -0.04 3.20 3.64 1owbB1 HIS 1323 HD2 -0.00 0.02 -0.07 -0.04 6.97 6.87 1owbB1 HIS 1323 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 1owbB1 GLU 1324 H 0.09 0.43 -0.10 -0.55 8.60 8.48 1owbB1 GLU 1324 HA -0.12 0.01 0.32 -0.75 4.29 3.74 1owbB1 GLU 1324 HB2 0.02 0.13 0.07 -0.04 2.09 2.27 1owbB1 GLU 1324 HB3 0.01 -0.07 0.03 -0.04 1.99 1.92 1owbB1 GLU 1324 HG2 0.10 -0.05 0.03 -0.04 2.34 2.38 1owbB1 GLU 1324 HG3 0.11 0.33 0.15 -0.04 2.34 2.89 1owbB1 VAL 1325 H -0.01 0.54 -0.28 -0.55 8.24 7.94 1owbB1 VAL 1325 HA -0.02 -0.01 0.53 -0.75 4.13 3.87 1owbB1 VAL 1325 HB 0.00 0.09 0.15 -0.04 2.12 2.32 1owbB1 VAL 1325 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.76 1owbB1 VAL 1325 HG23 0.01 0.01 -0.02 -0.04 0.95 0.92 1owbB1 LEU 1326 H -0.03 0.71 0.04 -0.55 8.37 8.54 1owbB1 LEU 1326 HA -0.02 0.01 0.35 -0.75 4.35 3.93 1owbB1 LEU 1326 HB2 -0.03 0.16 0.19 -0.04 1.64 1.92 1owbB1 LEU 1326 HB3 -0.02 -0.08 -0.03 -0.04 1.64 1.46 1owbB1 LEU 1326 HG 0.01 -0.05 -0.05 -0.04 1.64 1.51 1owbB1 LEU 1326 HD13 0.00 0.08 0.00 -0.04 0.93 0.98 1owbB1 LEU 1326 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.76 1owbB1 LYS 1327 H -0.16 0.58 -0.28 -0.55 8.42 8.01 1owbB1 LYS 1327 HA -0.10 -0.00 0.41 -0.75 4.32 3.88 1owbB1 LYS 1327 HB2 -0.42 -0.00 0.05 -0.04 1.87 1.47 1owbB1 LYS 1327 HB3 -0.25 0.06 0.10 -0.04 1.79 1.66 1owbB1 LYS 1327 HG2 -0.08 0.02 -0.25 -0.04 1.46 1.10 1owbB1 LYS 1327 HG3 -0.10 -0.05 0.00 -0.04 1.46 1.28 1owbB1 LYS 1327 HD2 -0.17 -0.02 -0.05 -0.04 1.69 1.40 1owbB1 LYS 1327 HD3 -0.11 0.01 -0.04 -0.04 1.68 1.49 1owbB1 LYS 1327 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.88 1owbB1 LYS 1327 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1owbB1 GLU 1328 H -0.07 0.44 -0.17 -0.55 8.60 8.24 1owbB1 GLU 1328 HA -0.04 0.03 0.48 -0.75 4.29 4.00 1owbB1 GLU 1328 HB2 -0.03 0.01 0.16 -0.04 2.09 2.19 1owbB1 GLU 1328 HB3 -0.03 0.04 0.22 -0.04 1.99 2.18 1owbB1 GLU 1328 HG2 -0.02 -0.18 -0.02 -0.04 2.34 2.08 1owbB1 GLU 1328 HG3 -0.03 0.06 -0.28 -0.04 2.34 2.05 1owbB1 LEU 1329 H -0.04 0.72 -0.01 -0.55 8.37 8.50 1owbB1 LEU 1329 HA -0.03 0.06 0.45 -0.75 4.35 4.07 1owbB1 LEU 1329 HB2 -0.03 0.09 -0.05 -0.04 1.64 1.61 1owbB1 LEU 1329 HB3 -0.03 -0.03 -0.20 -0.04 1.64 1.34 1owbB1 LEU 1329 HG -0.03 -0.08 -0.02 -0.04 1.64 1.47 1owbB1 LEU 1329 HD13 -0.03 0.06 -0.14 -0.04 0.93 0.77 1owbB1 LEU 1329 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.79 1owbB1 GLY 1330 H -0.03 0.43 -0.39 -0.55 8.43 7.89 1owbB1 GLY 1330 HA2 -0.02 0.07 0.43 -0.51 4.01 3.98 1owbB1 GLY 1330 HA3 -0.02 0.10 0.28 -0.51 4.01 3.86 1owbB1 THR 1331 H -0.02 0.24 0.25 -0.55 8.28 8.20 1owbB1 THR 1331 HA -0.01 -0.03 0.45 -0.75 4.39 4.04 1owbB1 THR 1331 HB -0.02 0.10 0.13 -0.04 4.32 4.49 1owbB1 THR 1331 HG23 -0.01 -0.01 0.16 -0.04 1.22 1.31 1owbB1 LYS 1332 H -0.02 0.12 -1.29 -0.55 8.42 6.68 1owbB1 LYS 1332 HA -0.02 0.12 0.68 -0.75 4.32 4.34 1owbB1 LYS 1332 HB2 -0.03 0.04 -0.08 -0.04 1.87 1.75 1owbB1 LYS 1332 HB3 -0.04 0.05 0.10 -0.04 1.79 1.86 1owbB1 LYS 1332 HG2 -0.05 -0.02 0.03 -0.04 1.46 1.37 1owbB1 LYS 1332 HG3 -0.04 0.03 0.10 -0.04 1.46 1.51 1owbB1 LYS 1332 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.62 1owbB1 LYS 1332 HD3 -0.02 0.14 0.17 -0.04 1.68 1.92 1owbB1 LYS 1332 HE2 -0.03 -0.07 -0.33 -0.04 2.99 2.52 1owbB1 LYS 1332 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.84 1owbB1 ASP 1333 H -0.01 0.48 0.05 -0.55 8.40 8.37 1owbB1 ASP 1333 HA -0.01 0.19 0.77 -0.75 4.63 4.83 1owbB1 ASP 1333 HB2 -0.02 0.14 -0.21 -0.04 2.71 2.59 1owbB1 ASP 1333 HB3 -0.02 0.04 0.00 -0.04 2.70 2.69 1owbB1 ASP 1334 H -0.01 0.61 0.30 -0.55 8.40 8.75 1owbB1 ASP 1334 HA 0.01 0.02 0.40 -0.75 4.63 4.30 1owbB1 ASP 1334 HB2 0.00 0.02 0.05 -0.04 2.71 2.75 1owbB1 ASP 1334 HB3 0.01 -0.02 0.07 -0.04 2.70 2.72 1owbB1 LEU 1335 H 0.00 0.11 -0.56 -0.55 8.37 7.38 1owbB1 LEU 1335 HA 0.01 0.06 0.52 -0.75 4.35 4.18 1owbB1 LEU 1335 HB2 0.01 0.02 0.04 -0.04 1.64 1.67 1owbB1 LEU 1335 HB3 0.01 -0.00 0.03 -0.04 1.64 1.63 1owbB1 LEU 1335 HG 0.01 0.07 -0.16 -0.04 1.64 1.51 1owbB1 LEU 1335 HD13 0.00 0.02 -0.06 -0.04 0.93 0.85 1owbB1 LEU 1335 HD23 -0.00 -0.02 -0.27 -0.04 0.89 0.56 1owbB1 LEU 1336 H 0.01 0.90 0.02 -0.55 8.37 8.76 1owbB1 LEU 1336 HA 0.02 0.10 0.57 -0.75 4.35 4.28 1owbB1 LEU 1336 HB2 0.01 0.04 0.09 -0.04 1.64 1.74 1owbB1 LEU 1336 HB3 0.01 0.11 0.11 -0.04 1.64 1.83 1owbB1 LEU 1336 HG -0.01 -0.12 0.10 -0.04 1.64 1.57 1owbB1 LEU 1336 HD13 0.02 -0.00 0.06 -0.04 0.93 0.97 1owbB1 LEU 1336 HD23 -0.00 0.02 0.04 -0.04 0.89 0.91 1owbB1 GLU 1337 H 0.02 0.35 -0.59 -0.55 8.60 7.84 1owbB1 GLU 1337 HA 0.04 0.02 0.33 -0.75 4.29 3.93 1owbB1 GLU 1337 HB2 0.03 0.07 0.16 -0.04 2.09 2.31 1owbB1 GLU 1337 HB3 0.03 0.13 0.10 -0.04 1.99 2.20 1owbB1 GLU 1337 HG2 0.05 -0.11 0.03 -0.04 2.34 2.27 1owbB1 GLU 1337 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 1owbB1 VAL 1338 H 0.04 0.25 -0.53 -0.55 8.24 7.45 1owbB1 VAL 1338 HA 0.07 -0.04 0.33 -0.75 4.13 3.73 1owbB1 VAL 1338 HB 0.08 -0.04 0.08 -0.04 2.12 2.19 1owbB1 VAL 1338 HG13 0.05 -0.00 -0.05 -0.04 0.97 0.93 1owbB1 VAL 1338 HG23 0.07 0.06 -0.13 -0.04 0.95 0.90 1owbB1 ALA 1339 H 0.06 0.39 -0.75 -0.55 8.40 7.56 1owbB1 ALA 1339 HA 0.16 0.07 0.48 -0.75 4.34 4.29 1owbB1 ALA 1339 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1owbB1 MET 1340 H 0.10 0.78 0.10 -0.55 8.47 8.90 1owbB1 MET 1340 HA 0.15 0.07 0.46 -0.75 4.52 4.44 1owbB1 MET 1340 HB2 0.08 0.07 0.12 -0.04 2.15 2.38 1owbB1 MET 1340 HB3 0.07 -0.01 -0.00 -0.04 2.03 2.05 1owbB1 MET 1340 HG2 0.11 -0.01 0.04 -0.04 2.63 2.72 1owbB1 MET 1340 HG3 0.09 0.05 0.10 -0.04 2.56 2.76 1owbB1 MET 1340 HE3 0.05 -0.00 0.03 -0.04 2.10 2.14 1owbB1 GLU 1341 H 0.09 0.14 -0.21 -0.55 8.60 8.08 1owbB1 GLU 1341 HA 0.04 0.08 0.58 -0.75 4.29 4.24 1owbB1 GLU 1341 HB2 0.05 -0.04 0.10 -0.04 2.09 2.17 1owbB1 GLU 1341 HB3 0.07 0.07 0.17 -0.04 1.99 2.26 1owbB1 GLU 1341 HG2 0.04 0.03 0.08 -0.04 2.34 2.45 1owbB1 GLU 1341 HG3 0.04 0.01 -0.01 -0.04 2.34 2.34 1owbB1 LEU 1342 H 0.16 0.51 -0.12 -0.55 8.37 8.36 1owbB1 LEU 1342 HA 0.05 0.03 0.50 -0.75 4.35 4.18 1owbB1 LEU 1342 HB2 0.43 0.08 0.21 -0.04 1.64 2.33 1owbB1 LEU 1342 HB3 0.48 0.01 -0.00 -0.04 1.64 2.09 1owbB1 LEU 1342 HG 0.18 -0.06 0.03 -0.04 1.64 1.75 1owbB1 LEU 1342 HD13 0.22 0.01 -0.08 -0.04 0.93 1.04 1owbB1 LEU 1342 HD23 0.34 -0.00 -0.03 -0.04 0.89 1.16 1owbB1 GLU 1343 H 0.18 0.54 -0.11 -0.55 8.60 8.67 1owbB1 GLU 1343 HA -0.19 0.06 0.49 -0.75 4.29 3.89 1owbB1 GLU 1343 HB2 0.25 0.04 0.13 -0.04 2.09 2.46 1owbB1 GLU 1343 HB3 0.15 0.05 0.16 -0.04 1.99 2.31 1owbB1 GLU 1343 HG2 0.06 -0.01 -0.17 -0.04 2.34 2.18 1owbB1 GLU 1343 HG3 0.09 -0.01 0.05 -0.04 2.34 2.42 1owbB1 ASN 1344 H 0.02 0.43 -0.25 -0.55 8.53 8.18 1owbB1 ASN 1344 HA -0.00 0.02 0.42 -0.75 4.76 4.44 1owbB1 ASN 1344 HB2 0.02 0.07 0.16 -0.04 2.88 3.10 1owbB1 ASN 1344 HB3 0.00 0.08 0.21 -0.04 2.79 3.05 1owbB1 ASN 1344 HD21 0.00 -0.04 -0.06 -0.04 7.03 6.89 1owbB1 ASN 1344 HD22 -0.00 0.07 -0.06 -0.04 7.74 7.71 1owbB1 ILE 1345 H -0.12 0.41 -0.32 -0.55 8.25 7.68 1owbB1 ILE 1345 HA -0.15 -0.04 0.51 -0.75 4.18 3.75 1owbB1 ILE 1345 HB -0.34 0.17 0.21 -0.04 1.89 1.88 1owbB1 ILE 1345 HG12 -0.07 -0.09 0.07 -0.04 1.49 1.37 1owbB1 ILE 1345 HG13 -0.07 0.16 0.17 -0.04 1.21 1.43 1owbB1 ILE 1345 HG23 -0.55 -0.03 -0.08 -0.04 0.93 0.23 1owbB1 ILE 1345 HD13 -0.03 0.01 0.06 -0.04 0.88 0.89 1owbB1 ALA 1346 H -0.42 0.50 -0.10 -0.55 8.40 7.83 1owbB1 ALA 1346 HA -0.88 -0.02 0.28 -0.75 4.34 2.97 1owbB1 ALA 1346 HB3 -0.29 0.05 0.11 -0.04 1.41 1.23 1owbB1 LEU 1347 H -0.11 0.21 -0.59 -0.55 8.37 7.33 1owbB1 LEU 1347 HA 0.03 0.15 0.70 -0.75 4.35 4.47 1owbB1 LEU 1347 HB2 -0.01 0.12 0.10 -0.04 1.64 1.81 1owbB1 LEU 1347 HB3 0.01 -0.06 -0.05 -0.04 1.64 1.51 1owbB1 LEU 1347 HG 0.04 -0.03 0.01 -0.04 1.64 1.62 1owbB1 LEU 1347 HD13 0.04 0.06 -0.11 -0.04 0.93 0.88 1owbB1 LEU 1347 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 1owbB1 ASN 1348 H -0.05 0.27 -0.00 -0.55 8.53 8.20 1owbB1 ASN 1348 HA 0.01 0.19 0.96 -0.75 4.76 5.16 1owbB1 ASN 1348 HB2 -0.01 0.08 0.12 -0.04 2.88 3.02 1owbB1 ASN 1348 HB3 0.01 -0.08 0.02 -0.04 2.79 2.70 1owbB1 ASN 1348 HD21 0.00 -0.09 0.00 -0.04 7.03 6.91 1owbB1 ASN 1348 HD22 -0.01 0.35 0.16 -0.04 7.74 8.20 1owbB1 ASP 1349 H -0.04 0.47 0.23 -0.55 8.40 8.51 1owbB1 ASP 1349 HA 0.06 0.06 0.48 -0.75 4.63 4.47 1owbB1 ASP 1349 HB2 -0.03 0.01 0.23 -0.04 2.71 2.88 1owbB1 ASP 1349 HB3 0.21 -0.02 0.10 -0.04 2.70 2.95 1owbB1 PRO 1350 HA 0.05 0.11 0.46 -0.51 4.44 4.56 1owbB1 PRO 1350 HB2 0.07 -0.00 0.06 -0.04 2.28 2.37 1owbB1 PRO 1350 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 1owbB1 PRO 1350 HG2 0.05 0.02 0.11 -0.04 2.03 2.17 1owbB1 PRO 1350 HG3 0.04 0.12 0.13 -0.04 2.03 2.29 1owbB1 PRO 1350 HD2 0.09 0.04 0.24 -0.04 3.68 4.00 1owbB1 PRO 1350 HD3 0.06 0.21 0.29 -0.04 3.65 4.17 1owbB1 TYR 1351 H 0.22 0.13 -0.17 -0.55 8.29 7.92 1owbB1 TYR 1351 HA -0.07 0.08 0.38 -0.75 4.56 4.19 1owbB1 TYR 1351 HB2 -0.00 -0.01 0.07 -0.04 3.06 3.07 1owbB1 TYR 1351 HB3 0.01 -0.01 -0.02 -0.04 2.98 2.93 1owbB1 TYR 1351 HD2 -0.50 -0.02 -0.22 -0.04 7.15 6.36 1owbB1 TYR 1351 HE2 -0.22 0.01 -0.05 -0.04 6.85 6.56 1owbB1 PHE 1352 H 0.36 0.16 -0.43 -0.55 8.34 7.88 1owbB1 PHE 1352 HA -0.13 0.05 0.49 -0.75 4.62 4.28 1owbB1 PHE 1352 HB2 -0.09 0.16 -0.03 -0.04 3.15 3.15 1owbB1 PHE 1352 HB3 -0.15 0.23 -0.04 -0.04 3.06 3.07 1owbB1 PHE 1352 HD2 -0.29 0.05 -0.04 -0.04 7.28 6.96 1owbB1 PHE 1352 HE2 -0.82 -0.01 -0.08 -0.04 7.38 6.42 1owbB1 PHE 1352 HZ -0.18 0.01 -0.08 -0.04 7.32 7.03 1owbB1 ILE 1353 H 0.11 0.36 -0.19 -0.55 8.25 7.97 1owbB1 ILE 1353 HA 0.07 0.11 0.44 -0.75 4.18 4.05 1owbB1 ILE 1353 HB 0.04 -0.06 0.10 -0.04 1.89 1.93 1owbB1 ILE 1353 HG12 0.05 0.06 -0.10 -0.04 1.49 1.46 1owbB1 ILE 1353 HG13 0.07 0.12 -0.43 -0.04 1.21 0.93 1owbB1 ILE 1353 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 1owbB1 ILE 1353 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.78 1owbB1 GLU 1354 H -0.01 0.63 -0.06 -0.55 8.60 8.62 1owbB1 GLU 1354 HA -0.02 0.03 0.38 -0.75 4.29 3.93 1owbB1 GLU 1354 HB2 -0.04 0.03 0.13 -0.04 2.09 2.17 1owbB1 GLU 1354 HB3 -0.13 0.03 0.08 -0.04 1.99 1.93 1owbB1 GLU 1354 HG2 -0.05 -0.01 0.05 -0.04 2.34 2.29 1owbB1 GLU 1354 HG3 -0.05 -0.05 0.01 -0.04 2.34 2.21 1owbB1 LYS 1355 H -0.17 0.36 -0.25 -0.55 8.42 7.80 1owbB1 LYS 1355 HA -0.12 0.11 0.63 -0.75 4.32 4.19 1owbB1 LYS 1355 HB2 -0.41 0.32 0.16 -0.04 1.87 1.90 1owbB1 LYS 1355 HB3 -0.26 -0.06 0.08 -0.04 1.79 1.52 1owbB1 LYS 1355 HG2 -0.32 -0.01 0.02 -0.04 1.46 1.11 1owbB1 LYS 1355 HG3 -0.18 -0.03 0.04 -0.04 1.46 1.25 1owbB1 LYS 1355 HD2 -0.27 -0.08 -0.17 -0.04 1.69 1.13 1owbB1 LYS 1355 HD3 -0.67 0.05 0.03 -0.04 1.68 1.05 1owbB1 LYS 1355 HE2 -0.26 -0.04 -0.02 -0.04 2.99 2.63 1owbB1 LYS 1355 HE3 -0.26 0.01 -0.00 -0.04 2.99 2.70 1owbB1 LYS 1356 H -0.01 0.28 -0.82 -0.55 8.42 7.32 1owbB1 LYS 1356 HA 0.11 0.11 0.30 -0.75 4.32 4.10 1owbB1 LYS 1356 HB2 0.08 0.04 -0.06 -0.04 1.87 1.89 1owbB1 LYS 1356 HB3 0.24 0.02 0.26 -0.04 1.79 2.27 1owbB1 LYS 1356 HG2 0.04 0.08 -0.14 -0.04 1.46 1.39 1owbB1 LYS 1356 HG3 0.08 -0.07 0.01 -0.04 1.46 1.45 1owbB1 LYS 1356 HD2 0.08 0.20 0.12 -0.04 1.69 2.06 1owbB1 LYS 1356 HD3 0.06 -0.07 0.05 -0.04 1.68 1.68 1owbB1 LYS 1356 HE2 0.20 0.04 0.16 -0.04 2.99 3.34 1owbB1 LYS 1356 HE3 0.10 -0.06 0.07 -0.04 2.99 3.06 1owbB1 LEU 1357 H -0.03 0.45 -0.22 -0.55 8.37 8.02 1owbB1 LEU 1357 HA -0.14 0.05 0.40 -0.75 4.35 3.91 1owbB1 LEU 1357 HB2 -0.17 -0.01 0.08 -0.04 1.64 1.50 1owbB1 LEU 1357 HB3 -0.15 -0.09 0.01 -0.04 1.64 1.37 1owbB1 LEU 1357 HG -0.35 0.08 -0.24 -0.04 1.64 1.10 1owbB1 LEU 1357 HD13 -1.57 -0.01 -0.12 -0.04 0.93 -0.81 1owbB1 LEU 1357 HD23 -0.13 -0.02 -0.20 -0.04 0.89 0.51 1owbB1 TYR 1358 H -0.01 0.39 -0.38 -0.55 8.29 7.74 1owbB1 TYR 1358 HA 0.11 0.17 0.34 -0.75 4.56 4.43 1owbB1 TYR 1358 HB2 0.13 0.00 0.04 -0.04 3.06 3.19 1owbB1 TYR 1358 HB3 0.11 0.10 0.04 -0.04 2.98 3.18 1owbB1 TYR 1358 HD2 0.13 0.13 -0.30 -0.04 7.15 7.07 1owbB1 TYR 1358 HE2 0.15 0.07 -0.19 -0.04 6.85 6.84 1owbB1 PRO 1359 HA -0.06 0.46 0.78 -0.51 4.44 5.10 1owbB1 PRO 1359 HB2 0.10 -0.07 0.16 -0.04 2.28 2.42 1owbB1 PRO 1359 HB3 -0.91 0.00 0.14 -0.04 2.02 1.22 1owbB1 PRO 1359 HG2 -0.09 -0.01 0.10 -0.04 2.03 1.99 1owbB1 PRO 1359 HG3 -0.24 0.09 0.09 -0.04 2.03 1.93 1owbB1 PRO 1359 HD2 0.21 0.03 0.20 -0.04 3.68 4.08 1owbB1 PRO 1359 HD3 0.13 0.20 0.16 -0.04 3.65 4.09 1owbB1 ASN 1360 H 0.07 0.48 0.14 -0.55 8.53 8.68 1owbB1 ASN 1360 HA 0.35 0.12 0.67 -0.75 4.76 5.14 1owbB1 ASN 1360 HB2 0.25 -0.21 0.13 -0.04 2.88 3.00 1owbB1 ASN 1360 HB3 0.23 0.17 -0.13 -0.04 2.79 3.02 1owbB1 ASN 1360 HD21 0.09 0.13 0.00 -0.04 7.03 7.21 1owbB1 ASN 1360 HD22 0.12 0.65 -0.09 -0.04 7.74 8.38 1owbB1 VAL 1361 H 0.12 0.15 0.09 -0.55 8.24 8.05 1owbB1 VAL 1361 HA 0.18 0.09 0.29 -0.75 4.13 3.94 1owbB1 VAL 1361 HB -0.07 -0.13 -0.02 -0.04 2.12 1.85 1owbB1 VAL 1361 HG13 -0.17 0.04 -0.05 -0.04 0.97 0.76 1owbB1 VAL 1361 HG23 -0.17 0.07 -0.13 -0.04 0.95 0.67 1owbB1 ASP 1362 H 0.07 0.10 -0.23 -0.55 8.40 7.79 1owbB1 ASP 1362 HA 0.02 0.07 0.39 -0.75 4.63 4.35 1owbB1 ASP 1362 HB2 0.09 0.04 -0.02 -0.04 2.71 2.78 1owbB1 ASP 1362 HB3 0.14 0.11 -0.04 -0.04 2.70 2.88 1owbB1 PHE 1363 H 0.10 0.21 -0.36 -0.55 8.34 7.74 1owbB1 PHE 1363 HA -0.23 0.21 0.48 -0.75 4.62 4.33 1owbB1 PHE 1363 HB2 -0.39 0.24 0.31 -0.04 3.15 3.27 1owbB1 PHE 1363 HB3 -0.58 0.06 0.14 -0.04 3.06 2.64 1owbB1 PHE 1363 HD2 -1.18 0.07 -0.00 -0.04 7.28 6.12 1owbB1 PHE 1363 HE2 -0.04 -0.01 -0.03 -0.04 7.38 7.26 1owbB1 PHE 1363 HZ 0.02 0.07 0.09 -0.04 7.32 7.46 1owbB1 TYR 1364 H -0.02 0.28 -0.14 -0.55 8.29 7.86 1owbB1 TYR 1364 HA -0.15 0.06 0.39 -0.75 4.56 4.11 1owbB1 TYR 1364 HB2 0.05 0.02 -0.06 -0.04 3.06 3.03 1owbB1 TYR 1364 HB3 0.03 0.10 -0.16 -0.04 2.98 2.92 1owbB1 TYR 1364 HD2 0.14 -0.00 -0.03 -0.04 7.15 7.21 1owbB1 TYR 1364 HE2 0.23 0.07 -0.06 -0.04 6.85 7.05 1owbB1 SER 1365 H 0.08 0.45 -0.16 -0.55 8.46 8.29 1owbB1 SER 1365 HA 0.05 0.03 0.39 -0.75 4.49 4.21 1owbB1 SER 1365 HB2 0.05 -0.04 0.07 -0.04 3.95 3.99 1owbB1 SER 1365 HB3 0.14 -0.03 -0.04 -0.04 3.93 3.95 1owbB1 GLY 1366 H -0.05 0.60 -0.29 -0.55 8.43 8.14 1owbB1 GLY 1366 HA2 -0.49 -0.04 0.38 -0.51 4.01 3.35 1owbB1 GLY 1366 HA3 -0.08 0.17 0.31 -0.51 4.01 3.90 1owbB1 ILE 1367 H -0.24 0.45 -0.13 -0.55 8.25 7.78 1owbB1 ILE 1367 HA -0.10 0.04 0.37 -0.75 4.18 3.73 1owbB1 ILE 1367 HB -0.13 0.06 0.09 -0.04 1.89 1.87 1owbB1 ILE 1367 HG12 -0.34 -0.03 0.06 -0.04 1.49 1.14 1owbB1 ILE 1367 HG13 -0.59 0.28 0.16 -0.04 1.21 1.02 1owbB1 ILE 1367 HG23 -0.06 -0.02 -0.06 -0.04 0.93 0.75 1owbB1 ILE 1367 HD13 -0.79 -0.04 -0.04 -0.04 0.88 -0.04 1owbB1 ILE 1368 H -0.07 0.41 -0.32 -0.55 8.25 7.72 1owbB1 ILE 1368 HA -0.02 0.02 0.46 -0.75 4.18 3.89 1owbB1 ILE 1368 HB -0.02 0.14 0.15 -0.04 1.89 2.12 1owbB1 ILE 1368 HG12 0.02 -0.06 -0.02 -0.04 1.49 1.39 1owbB1 ILE 1368 HG13 0.03 0.12 0.06 -0.04 1.21 1.38 1owbB1 ILE 1368 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.66 1owbB1 ILE 1368 HD13 0.04 -0.03 -0.13 -0.04 0.88 0.72 1owbB1 LEU 1369 H -0.20 0.51 -0.04 -0.55 8.37 8.10 1owbB1 LEU 1369 HA -0.05 -0.01 0.33 -0.75 4.35 3.87 1owbB1 LEU 1369 HB2 -1.14 0.10 0.11 -0.04 1.64 0.67 1owbB1 LEU 1369 HB3 -0.33 -0.03 -0.05 -0.04 1.64 1.19 1owbB1 LEU 1369 HG -0.20 0.13 0.08 -0.04 1.64 1.61 1owbB1 LEU 1369 HD13 -0.41 -0.03 -0.09 -0.04 0.93 0.36 1owbB1 LEU 1369 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 1owbB1 LYS 1370 H -0.06 0.61 -0.16 -0.55 8.42 8.26 1owbB1 LYS 1370 HA 0.23 0.18 0.43 -0.75 4.32 4.41 1owbB1 LYS 1370 HB2 0.05 0.06 0.14 -0.04 1.87 2.08 1owbB1 LYS 1370 HB3 0.09 -0.03 0.02 -0.04 1.79 1.83 1owbB1 LYS 1370 HG2 0.31 -0.04 0.04 -0.04 1.46 1.73 1owbB1 LYS 1370 HG3 0.38 0.11 0.05 -0.04 1.46 1.96 1owbB1 LYS 1370 HD2 0.07 -0.03 -0.10 -0.04 1.69 1.59 1owbB1 LYS 1370 HD3 0.09 0.02 0.01 -0.04 1.68 1.75 1owbB1 LYS 1370 HE2 0.15 -0.06 -0.01 -0.04 2.99 3.03 1owbB1 LYS 1370 HE3 0.33 -0.05 -0.04 -0.04 2.99 3.18 1owbB1 ALA 1371 H -0.00 0.41 -0.23 -0.55 8.40 8.03 1owbB1 ALA 1371 HA 0.00 0.04 0.46 -0.75 4.34 4.08 1owbB1 ALA 1371 HB3 -0.01 0.01 0.14 -0.04 1.41 1.50 1owbB1 MET 1372 H 0.01 0.36 -0.32 -0.55 8.47 7.97 1owbB1 MET 1372 HA -0.06 0.03 0.55 -0.75 4.52 4.29 1owbB1 MET 1372 HB2 0.06 0.09 0.08 -0.04 2.15 2.34 1owbB1 MET 1372 HB3 0.04 -0.07 0.08 -0.04 2.03 2.04 1owbB1 MET 1372 HG2 0.01 -0.08 -0.02 -0.04 2.63 2.50 1owbB1 MET 1372 HG3 0.01 0.26 -0.05 -0.04 2.56 2.74 1owbB1 MET 1372 HE3 0.12 0.00 -0.03 -0.04 2.10 2.16 1owbB1 GLY 1373 H 0.02 0.44 -0.42 -0.55 8.43 7.93 1owbB1 GLY 1373 HA2 0.01 0.03 0.26 -0.51 4.01 3.81 1owbB1 GLY 1373 HA3 -0.07 0.08 0.64 -0.51 4.01 4.15 1owbB1 ILE 1374 H 0.13 0.44 0.04 -0.55 8.25 8.30 1owbB1 ILE 1374 HA 0.07 0.19 0.69 -0.75 4.18 4.38 1owbB1 ILE 1374 HB 0.25 0.00 -0.03 -0.04 1.89 2.07 1owbB1 ILE 1374 HG12 0.03 0.05 -0.13 -0.04 1.49 1.41 1owbB1 ILE 1374 HG13 0.29 0.05 -0.33 -0.04 1.21 1.18 1owbB1 ILE 1374 HG23 0.14 -0.00 -0.16 -0.04 0.93 0.87 1owbB1 ILE 1374 HD13 0.11 -0.04 -0.07 -0.04 0.88 0.83 1owbB1 PRO 1375 HA -0.10 0.15 0.62 -0.51 4.44 4.59 1owbB1 PRO 1375 HB2 -0.10 -0.14 0.04 -0.04 2.28 2.04 1owbB1 PRO 1375 HB3 0.00 0.15 0.08 -0.04 2.02 2.22 1owbB1 PRO 1375 HG2 -0.03 -0.18 0.05 -0.04 2.03 1.83 1owbB1 PRO 1375 HG3 0.17 0.17 0.05 -0.04 2.03 2.38 1owbB1 PRO 1375 HD2 -0.06 0.07 0.21 -0.04 3.68 3.85 1owbB1 PRO 1375 HD3 0.18 0.33 0.15 -0.04 3.65 4.27 1owbB1 SER 1376 H -0.37 0.24 0.15 -0.55 8.46 7.93 1owbB1 SER 1376 HA -2.47 0.08 0.34 -0.75 4.49 1.70 1owbB1 SER 1376 HB2 -0.29 0.00 0.05 -0.04 3.95 3.67 1owbB1 SER 1376 HB3 -0.36 0.10 0.12 -0.04 3.93 3.75 1owbB1 SER 1377 H -0.27 0.16 -0.27 -0.55 8.46 7.53 1owbB1 SER 1377 HA -0.05 0.06 0.41 -0.75 4.49 4.16 1owbB1 SER 1377 HB2 -0.83 -0.07 0.14 -0.04 3.95 3.15 1owbB1 SER 1377 HB3 -0.31 0.04 0.10 -0.04 3.93 3.72 1owbB1 MET 1378 H -0.28 0.49 -0.49 -0.55 8.47 7.64 1owbB1 MET 1378 HA -0.12 0.10 0.72 -0.75 4.52 4.46 1owbB1 MET 1378 HB2 -0.07 0.26 0.03 -0.04 2.15 2.33 1owbB1 MET 1378 HB3 -0.05 -0.04 -0.02 -0.04 2.03 1.88 1owbB1 MET 1378 HG2 -0.00 -0.06 -0.14 -0.04 2.63 2.39 1owbB1 MET 1378 HG3 0.01 0.10 -0.01 -0.04 2.56 2.62 1owbB1 MET 1378 HE3 -0.02 0.01 -0.09 -0.04 2.10 1.96 1owbB1 PHE 1379 H -0.22 0.39 -0.18 -0.55 8.34 7.78 1owbB1 PHE 1379 HA -0.47 0.07 0.31 -0.75 4.62 3.78 1owbB1 PHE 1379 HB2 -0.18 0.10 0.14 -0.04 3.15 3.16 1owbB1 PHE 1379 HB3 -0.49 -0.03 -0.04 -0.04 3.06 2.46 1owbB1 PHE 1379 HD2 -0.07 -0.05 -0.10 -0.04 7.28 7.02 1owbB1 PHE 1379 HE2 -0.02 0.04 -0.26 -0.04 7.38 7.10 1owbB1 PHE 1379 HZ -0.01 0.11 -0.18 -0.04 7.32 7.20 1owbB1 THR 1380 H -0.14 0.25 -0.14 -0.55 8.28 7.70 1owbB1 THR 1380 HA -0.24 0.06 0.42 -0.75 4.39 3.88 1owbB1 THR 1380 HB -0.13 0.02 -0.04 -0.04 4.32 4.13 1owbB1 THR 1380 HG23 0.21 0.02 -0.11 -0.04 1.22 1.30 1owbB1 VAL 1381 H -0.21 0.18 -0.57 -0.55 8.24 7.09 1owbB1 VAL 1381 HA -0.12 0.03 0.35 -0.75 4.13 3.64 1owbB1 VAL 1381 HB -0.10 0.27 0.11 -0.04 2.12 2.36 1owbB1 VAL 1381 HG13 -0.05 0.01 -0.11 -0.04 0.97 0.79 1owbB1 VAL 1381 HG23 -0.17 0.00 -0.07 -0.04 0.95 0.67 1owbB1 ILE 1382 H -0.23 0.50 -0.18 -0.55 8.25 7.80 1owbB1 ILE 1382 HA -0.20 0.02 0.32 -0.75 4.18 3.57 1owbB1 ILE 1382 HB -0.32 0.16 0.10 -0.04 1.89 1.80 1owbB1 ILE 1382 HG12 0.02 -0.04 -0.06 -0.04 1.49 1.37 1owbB1 ILE 1382 HG13 -0.03 0.08 -0.02 -0.04 1.21 1.20 1owbB1 ILE 1382 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.61 1owbB1 ILE 1382 HD13 0.06 -0.01 -0.11 -0.04 0.88 0.79 1owbB1 PHE 1383 H -0.40 0.39 -0.21 -0.55 8.34 7.56 1owbB1 PHE 1383 HA -0.32 0.07 0.37 -0.75 4.62 3.98 1owbB1 PHE 1383 HB2 -0.04 0.05 0.08 -0.04 3.15 3.21 1owbB1 PHE 1383 HB3 -0.08 -0.03 0.01 -0.04 3.06 2.92 1owbB1 PHE 1383 HD2 -0.28 -0.03 -0.16 -0.04 7.28 6.77 1owbB1 PHE 1383 HE2 -0.12 0.00 -0.12 -0.04 7.38 7.10 1owbB1 PHE 1383 HZ -0.16 -0.02 -0.17 -0.04 7.32 6.94 1owbB1 ALA 1384 H 0.03 0.63 -0.25 -0.55 8.40 8.26 1owbB1 ALA 1384 HA -0.04 -0.01 0.38 -0.75 4.34 3.92 1owbB1 ALA 1384 HB3 0.21 0.03 0.04 -0.04 1.41 1.64 1owbB1 MET 1385 H -0.07 0.57 -0.17 -0.55 8.47 8.26 1owbB1 MET 1385 HA -0.03 -0.00 0.37 -0.75 4.52 4.11 1owbB1 MET 1385 HB2 -0.11 0.02 0.00 -0.04 2.15 2.01 1owbB1 MET 1385 HB3 -0.19 0.10 0.12 -0.04 2.03 2.01 1owbB1 MET 1385 HG2 -0.24 -0.00 -0.29 -0.04 2.63 2.06 1owbB1 MET 1385 HG3 -0.16 -0.07 -0.18 -0.04 2.56 2.12 1owbB1 MET 1385 HE3 -0.77 0.02 -0.07 -0.04 2.10 1.25 1owbB1 ALA 1386 H -0.12 0.32 -0.55 -0.55 8.40 7.51 1owbB1 ALA 1386 HA -0.23 -0.02 0.41 -0.75 4.34 3.75 1owbB1 ALA 1386 HB3 -0.04 0.09 0.03 -0.04 1.41 1.44 1owbB1 ARG 1387 H -0.23 0.53 -0.02 -0.55 8.46 8.19 1owbB1 ARG 1387 HA -0.32 0.20 0.45 -0.75 4.34 3.92 1owbB1 ARG 1387 HB2 -0.26 0.16 0.11 -0.04 1.90 1.87 1owbB1 ARG 1387 HB3 -0.99 -0.00 0.08 -0.04 1.80 0.84 1owbB1 ARG 1387 HG2 -0.21 -0.08 -0.07 -0.04 1.67 1.27 1owbB1 ARG 1387 HG3 -1.77 -0.11 -0.05 -0.04 1.67 -0.31 1owbB1 ARG 1387 HD2 -0.06 -0.20 -0.06 -0.04 3.22 2.87 1owbB1 ARG 1387 HD3 -0.27 0.15 -0.03 -0.04 3.22 3.03 1owbB1 THR 1388 H -0.37 0.40 -0.58 -0.55 8.28 7.18 1owbB1 THR 1388 HA -0.12 -0.05 0.30 -0.75 4.39 3.77 1owbB1 THR 1388 HB 0.03 0.18 0.03 -0.04 4.32 4.51 1owbB1 THR 1388 HG23 0.18 -0.03 -0.13 -0.04 1.22 1.20 1owbB1 VAL 1389 H -0.02 0.41 -0.20 -0.55 8.24 7.87 1owbB1 VAL 1389 HA 0.01 0.03 0.42 -0.75 4.13 3.84 1owbB1 VAL 1389 HB -0.02 0.03 0.11 -0.04 2.12 2.21 1owbB1 VAL 1389 HG13 -0.11 0.09 0.03 -0.04 0.97 0.94 1owbB1 VAL 1389 HG23 -0.10 -0.04 0.02 -0.04 0.95 0.78 1owbB1 GLY 1390 H -0.15 0.44 -0.13 -0.55 8.43 8.03 1owbB1 GLY 1390 HA2 0.06 -0.06 0.43 -0.51 4.01 3.94 1owbB1 GLY 1390 HA3 -0.03 0.15 0.46 -0.51 4.01 4.08 1owbB1 TRP 1391 H -0.07 0.50 -0.17 -0.55 7.97 7.68 1owbB1 TRP 1391 HA 0.13 -0.04 0.42 -0.75 4.62 4.38 1owbB1 TRP 1391 HB2 0.03 0.20 0.16 -0.04 3.23 3.58 1owbB1 TRP 1391 HB3 0.02 -0.03 -0.01 -0.04 3.23 3.17 1owbB1 TRP 1391 HD1 0.05 -0.08 -0.10 -0.04 7.22 7.05 1owbB1 TRP 1391 HE1 0.06 -0.16 -0.21 -0.04 10.20 9.84 1owbB1 TRP 1391 HE3 0.01 -0.00 -0.01 -0.04 7.59 7.55 1owbB1 TRP 1391 HZ2 0.08 -0.02 -0.18 -0.04 7.44 7.28 1owbB1 TRP 1391 HZ3 0.03 0.01 -0.10 -0.04 7.13 7.03 1owbB1 TRP 1391 HH2 0.06 -0.04 -0.21 -0.04 7.19 6.95 1owbB1 ILE 1392 H 0.21 0.58 -0.12 -0.55 8.25 8.37 1owbB1 ILE 1392 HA 0.23 0.01 0.40 -0.75 4.18 4.07 1owbB1 ILE 1392 HB 0.07 0.13 0.20 -0.04 1.89 2.26 1owbB1 ILE 1392 HG12 -0.02 -0.07 0.02 -0.04 1.49 1.38 1owbB1 ILE 1392 HG13 0.10 0.35 0.11 -0.04 1.21 1.74 1owbB1 ILE 1392 HG23 0.09 -0.01 -0.05 -0.04 0.93 0.92 1owbB1 ILE 1392 HD13 0.01 -0.04 -0.01 -0.04 0.88 0.79 1owbB1 ALA 1393 H 0.13 0.63 -0.09 -0.55 8.40 8.51 1owbB1 ALA 1393 HA 0.06 0.07 0.41 -0.75 4.34 4.12 1owbB1 ALA 1393 HB3 -0.01 0.03 0.01 -0.04 1.41 1.39 1owbB1 HIS 1394 H 0.31 0.62 -0.08 -0.55 8.41 8.71 1owbB1 HIS 1394 HA 0.09 -0.02 0.50 -0.75 4.63 4.44 1owbB1 HIS 1394 HB2 0.23 0.15 0.15 -0.04 3.26 3.75 1owbB1 HIS 1394 HB3 0.15 -0.02 -0.04 -0.04 3.20 3.24 1owbB1 HIS 1394 HD2 0.12 0.27 0.08 -0.04 6.97 7.39 1owbB1 HIS 1394 HE1 0.06 -0.07 -0.05 -0.04 7.75 7.65 1owbB1 TRP 1395 H 0.46 0.62 -0.21 -0.55 7.97 8.30 1owbB1 TRP 1395 HA 0.07 0.02 0.44 -0.75 4.62 4.40 1owbB1 TRP 1395 HB2 0.11 -0.01 0.06 -0.04 3.23 3.35 1owbB1 TRP 1395 HB3 0.11 0.07 0.21 -0.04 3.23 3.58 1owbB1 TRP 1395 HD1 0.04 0.08 0.01 -0.04 7.22 7.31 1owbB1 TRP 1395 HE1 0.16 0.12 -0.02 -0.04 10.20 10.42 1owbB1 TRP 1395 HE3 0.04 0.11 -0.02 -0.04 7.59 7.68 1owbB1 TRP 1395 HZ2 -0.01 0.06 -0.03 -0.04 7.44 7.41 1owbB1 TRP 1395 HZ3 -0.05 0.00 0.02 -0.04 7.13 7.07 1owbB1 TRP 1395 HH2 -0.11 -0.03 -0.04 -0.04 7.19 6.97 1owbB1 SER 1396 H 0.33 0.83 -0.00 -0.55 8.46 9.07 1owbB1 SER 1396 HA -0.22 0.01 0.39 -0.75 4.49 3.92 1owbB1 SER 1396 HB2 0.07 0.09 0.16 -0.04 3.95 4.22 1owbB1 SER 1396 HB3 0.01 -0.06 0.05 -0.04 3.93 3.89 1owbB1 GLU 1397 H 0.01 0.49 -0.27 -0.55 8.60 8.29 1owbB1 GLU 1397 HA -0.06 0.03 0.50 -0.75 4.29 4.01 1owbB1 GLU 1397 HB2 -0.06 0.12 0.15 -0.04 2.09 2.25 1owbB1 GLU 1397 HB3 -0.04 0.04 0.15 -0.04 1.99 2.10 1owbB1 GLU 1397 HG2 -0.05 0.03 -0.08 -0.04 2.34 2.20 1owbB1 GLU 1397 HG3 -0.05 -0.00 0.06 -0.04 2.34 2.30 1owbB1 MET 1398 H -0.07 0.51 -0.19 -0.55 8.47 8.18 1owbB1 MET 1398 HA -0.10 -0.01 0.45 -0.75 4.52 4.11 1owbB1 MET 1398 HB2 -0.05 0.05 0.17 -0.04 2.15 2.28 1owbB1 MET 1398 HB3 -0.28 0.18 0.17 -0.04 2.03 2.07 1owbB1 MET 1398 HG2 -0.15 -0.08 0.06 -0.04 2.63 2.41 1owbB1 MET 1398 HG3 -0.09 -0.03 0.02 -0.04 2.56 2.41 1owbB1 MET 1398 HE3 -0.43 0.05 -0.12 -0.04 2.10 1.55 1owbB1 HIS 1399 H -0.27 0.42 -0.31 -0.55 8.41 7.71 1owbB1 HIS 1399 HA -0.22 -0.02 0.47 -0.75 4.63 4.11 1owbB1 HIS 1399 HB2 -0.47 0.13 0.15 -0.04 3.26 3.04 1owbB1 HIS 1399 HB3 -0.28 -0.02 -0.01 -0.04 3.20 2.85 1owbB1 HIS 1399 HD2 -0.20 -0.05 -0.08 -0.04 6.97 6.60 1owbB1 HIS 1399 HE1 -0.51 -0.01 -0.02 -0.04 7.75 7.17 1owbB1 SER 1400 H -0.08 0.38 -0.14 -0.55 8.46 8.07 1owbB1 SER 1400 HA -0.04 0.04 0.49 -0.75 4.49 4.22 1owbB1 SER 1400 HB2 -0.04 -0.06 0.12 -0.04 3.95 3.93 1owbB1 SER 1400 HB3 -0.05 0.06 0.16 -0.04 3.93 4.05 1owbB1 ASP 1401 H -0.08 0.32 -0.51 -0.55 8.40 7.58 1owbB1 ASP 1401 HA -0.05 0.04 0.51 -0.75 4.63 4.37 1owbB1 ASP 1401 HB2 -0.09 0.21 0.16 -0.04 2.71 2.95 1owbB1 ASP 1401 HB3 -0.06 -0.09 0.18 -0.04 2.70 2.69 1owbB1 GLY 1402 H -0.06 0.37 -0.72 -0.55 8.43 7.47 1owbB1 GLY 1402 HA2 -0.04 0.02 0.24 -0.51 4.01 3.72 1owbB1 GLY 1402 HA3 -0.04 0.06 0.56 -0.51 4.01 4.08 1owbB1 MET 1403 H -0.14 0.21 0.02 -0.55 8.47 8.01 1owbB1 MET 1403 HA -0.29 0.03 0.19 -0.75 4.52 3.69 1owbB1 MET 1403 HB2 -0.07 -0.06 -0.05 -0.04 2.15 1.94 1owbB1 MET 1403 HB3 -0.05 0.05 -0.00 -0.04 2.03 1.99 1owbB1 MET 1403 HG2 -0.13 0.21 -0.00 -0.04 2.63 2.66 1owbB1 MET 1403 HG3 -0.49 -0.02 -0.06 -0.04 2.56 1.95 1owbB1 MET 1403 HE3 0.01 -0.02 -0.12 -0.04 2.10 1.93 1owbB1 LYS 1404 H -0.11 0.07 -0.18 -0.55 8.42 7.65 1owbB1 LYS 1404 HA -0.06 0.05 0.48 -0.75 4.32 4.04 1owbB1 LYS 1404 HB2 -0.06 -0.01 0.03 -0.04 1.87 1.79 1owbB1 LYS 1404 HB3 -0.07 0.02 0.06 -0.04 1.79 1.76 1owbB1 LYS 1404 HG2 -0.08 -0.01 -0.21 -0.04 1.46 1.12 1owbB1 LYS 1404 HG3 -0.08 0.01 0.00 -0.04 1.46 1.35 1owbB1 LYS 1404 HD2 -0.09 -0.00 0.06 -0.04 1.69 1.62 1owbB1 LYS 1404 HD3 -0.10 -0.02 0.08 -0.04 1.68 1.61 1owbB1 LYS 1404 HE2 -0.08 0.13 0.02 -0.04 2.99 3.02 1owbB1 LYS 1404 HE3 -0.07 -0.05 -0.05 -0.04 2.99 2.78 1owbB1 ILE 1405 H -0.04 0.12 0.22 -0.55 8.25 7.99 1owbB1 ILE 1405 HA -0.04 0.12 0.39 -0.75 4.18 3.89 1owbB1 ILE 1405 HB -0.02 -0.10 0.06 -0.04 1.89 1.78 1owbB1 ILE 1405 HG12 -0.02 0.30 0.13 -0.04 1.49 1.86 1owbB1 ILE 1405 HG13 -0.03 0.02 0.23 -0.04 1.21 1.39 1owbB1 ILE 1405 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 1owbB1 ILE 1405 HD13 -0.01 -0.04 0.06 -0.04 0.88 0.85 1owbB1 ALA 1406 H -0.03 0.15 0.10 -0.55 8.40 8.06 1owbB1 ALA 1406 HA -0.06 0.00 0.43 -0.75 4.34 3.96 1owbB1 ALA 1406 HB3 -0.03 -0.00 0.15 -0.04 1.41 1.49 1owbB1 ARG 1407 H -0.05 0.18 0.12 -0.55 8.46 8.16 1owbB1 ARG 1407 HA -0.02 0.17 0.79 -0.75 4.34 4.52 1owbB1 ARG 1407 HB2 -0.04 -0.01 0.14 -0.04 1.90 1.96 1owbB1 ARG 1407 HB3 -0.03 -0.03 0.11 -0.04 1.80 1.81 1owbB1 ARG 1407 HG2 -0.02 0.01 -0.13 -0.04 1.67 1.49 1owbB1 ARG 1407 HG3 -0.02 -0.01 -0.74 -0.04 1.67 0.86 1owbB1 ARG 1407 HD2 -0.02 0.03 -0.02 -0.04 3.22 3.16 1owbB1 ARG 1407 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 1owbB1 PRO 1408 HA -0.07 0.03 0.55 -0.51 4.44 4.44 1owbB1 PRO 1408 HB2 0.07 0.11 0.04 -0.04 2.28 2.46 1owbB1 PRO 1408 HB3 0.05 -0.04 0.08 -0.04 2.02 2.07 1owbB1 PRO 1408 HG2 0.04 0.07 0.00 -0.04 2.03 2.10 1owbB1 PRO 1408 HG3 0.09 -0.02 -0.00 -0.04 2.03 2.07 1owbB1 PRO 1408 HD2 0.00 0.24 -0.15 -0.04 3.68 3.73 1owbB1 PRO 1408 HD3 -0.01 0.01 -0.18 -0.04 3.65 3.43 1owbB1 ARG 1409 H -0.11 0.01 0.13 -0.55 8.46 7.94 1owbB1 ARG 1409 HA -0.12 0.17 0.59 -0.75 4.34 4.23 1owbB1 ARG 1409 HB2 -0.18 -0.01 0.05 -0.04 1.90 1.71 1owbB1 ARG 1409 HB3 -0.30 -0.02 0.21 -0.04 1.80 1.65 1owbB1 ARG 1409 HG2 -0.46 -0.05 0.09 -0.04 1.67 1.21 1owbB1 ARG 1409 HG3 -1.49 -0.02 0.06 -0.04 1.67 0.18 1owbB1 ARG 1409 HD2 -1.22 -0.00 0.00 -0.04 3.22 1.96 1owbB1 ARG 1409 HD3 -0.68 0.01 0.04 -0.04 3.22 2.54 1owbB1 GLN 1410 H 0.06 0.33 0.21 -0.55 8.47 8.53 1owbB1 GLN 1410 HA 0.13 0.08 0.48 -0.75 4.36 4.29 1owbB1 GLN 1410 HB2 0.12 -0.02 -0.01 -0.04 2.15 2.20 1owbB1 GLN 1410 HB3 0.08 0.16 -0.22 -0.04 2.02 1.99 1owbB1 GLN 1410 HG2 0.07 0.03 -0.13 -0.04 2.40 2.33 1owbB1 GLN 1410 HG3 0.14 -0.06 -0.30 -0.04 2.39 2.13 1owbB1 GLN 1410 HE21 0.05 -0.00 -0.06 -0.04 6.97 6.91 1owbB1 GLN 1410 HE22 0.05 -0.00 -0.08 -0.04 7.69 7.61 1owbB1 LEU 1411 H 0.17 0.22 0.06 -0.55 8.37 8.27 1owbB1 LEU 1411 HA 0.10 0.18 0.81 -0.75 4.35 4.69 1owbB1 LEU 1411 HB2 -0.05 0.01 0.03 -0.04 1.64 1.59 1owbB1 LEU 1411 HB3 -0.01 -0.04 0.16 -0.04 1.64 1.72 1owbB1 LEU 1411 HG -0.10 0.00 -0.25 -0.04 1.64 1.25 1owbB1 LEU 1411 HD13 -0.06 0.01 -0.00 -0.04 0.93 0.84 1owbB1 LEU 1411 HD23 -0.48 -0.00 -0.03 -0.04 0.89 0.34 1owbB1 TYR 1412 H 0.20 0.23 -0.02 -0.55 8.29 8.14 1owbB1 TYR 1412 HA 0.03 0.07 0.78 -0.75 4.56 4.68 1owbB1 TYR 1412 HB2 0.04 0.02 0.00 -0.04 3.06 3.08 1owbB1 TYR 1412 HB3 0.03 0.04 0.13 -0.04 2.98 3.14 1owbB1 TYR 1412 HD2 0.03 0.02 -0.06 -0.04 7.15 7.10 1owbB1 TYR 1412 HE2 0.05 0.11 -0.15 -0.04 6.85 6.81 1owbB1 THR 1413 H -0.33 0.16 0.12 -0.55 8.28 7.69 1owbB1 THR 1413 HA -0.23 0.25 0.87 -0.75 4.39 4.53 1owbB1 THR 1413 HB -0.15 0.01 0.16 -0.04 4.32 4.29 1owbB1 THR 1413 HG23 -0.11 0.02 -0.23 -0.04 1.22 0.86 1owbB1 GLY 1414 H -1.62 0.00 -0.13 -0.55 8.43 6.15 1owbB1 GLY 1414 HA2 -0.30 0.14 0.63 -0.51 4.01 3.97 1owbB1 GLY 1414 HA3 -0.42 -0.01 0.33 -0.51 4.01 3.40 1owbB1 TYR 1415 H 0.18 0.05 0.10 -0.55 8.29 8.08 1owbB1 TYR 1415 HA 0.01 0.03 0.39 -0.75 4.56 4.24 1owbB1 TYR 1415 HB2 0.09 -0.07 0.09 -0.04 3.06 3.12 1owbB1 TYR 1415 HB3 0.06 0.26 -0.01 -0.04 2.98 3.24 1owbB1 TYR 1415 HD2 0.03 -0.01 0.05 -0.04 7.15 7.17 1owbB1 TYR 1415 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 1owbB1 GLU 1416 H 0.19 0.05 0.13 -0.55 8.60 8.42 1owbB1 GLU 1416 HA 0.19 0.09 0.51 -0.75 4.29 4.33 1owbB1 GLU 1416 HB2 0.10 0.01 0.05 -0.04 2.09 2.21 1owbB1 GLU 1416 HB3 0.09 -0.04 0.13 -0.04 1.99 2.12 1owbB1 GLU 1416 HG2 0.06 -0.01 0.04 -0.04 2.34 2.39 1owbB1 GLU 1416 HG3 0.10 0.05 0.02 -0.04 2.34 2.46 1owbB1 LYS 1417 H 0.08 0.06 0.10 -0.55 8.42 8.11 1owbB1 LYS 1417 HA 0.06 0.04 0.34 -0.75 4.32 4.01 1owbB1 LYS 1417 HB2 0.03 0.01 0.11 -0.04 1.87 1.98 1owbB1 LYS 1417 HB3 0.04 -0.03 0.09 -0.04 1.79 1.85 1owbB1 LYS 1417 HG2 0.03 0.02 -0.01 -0.04 1.46 1.46 1owbB1 LYS 1417 HG3 0.02 -0.00 -0.03 -0.04 1.46 1.41 1owbB1 LYS 1417 HD2 0.02 -0.02 -0.14 -0.04 1.69 1.52 1owbB1 LYS 1417 HD3 0.03 0.03 -0.75 -0.04 1.68 0.94 1owbB1 LYS 1417 HE2 0.03 0.04 -0.30 -0.04 2.99 2.72 1owbB1 LYS 1417 HE3 0.02 0.01 -0.10 -0.04 2.99 2.87 1owbB1 ARG 1418 H 0.03 0.26 0.20 -0.55 8.46 8.40 1owbB1 ARG 1418 HA 0.02 0.07 0.60 -0.75 4.34 4.27 1owbB1 ARG 1418 HB2 -0.03 0.01 0.03 -0.04 1.90 1.88 1owbB1 ARG 1418 HB3 0.01 0.08 -0.07 -0.04 1.80 1.79 1owbB1 ARG 1418 HG2 -0.01 0.13 -0.06 -0.04 1.67 1.69 1owbB1 ARG 1418 HG3 -0.04 -0.04 -0.08 -0.04 1.67 1.47 1owbB1 ARG 1418 HD2 -0.24 0.01 -0.05 -0.04 3.22 2.90 1owbB1 ARG 1418 HD3 -0.31 -0.00 -0.05 -0.04 3.22 2.82 1owbB1 ASP 1419 H 0.01 0.12 0.11 -0.55 8.40 8.08 1owbB1 ASP 1419 HA 0.05 0.09 0.61 -0.75 4.63 4.62 1owbB1 ASP 1419 HB2 -0.00 -0.01 0.08 -0.04 2.71 2.74 1owbB1 ASP 1419 HB3 0.01 0.09 -0.03 -0.04 2.70 2.72 1owbB1 PHE 1420 H 0.16 0.13 0.19 -0.55 8.34 8.26 1owbB1 PHE 1420 HA -0.03 0.12 0.75 -0.75 4.62 4.70 1owbB1 PHE 1420 HB2 -0.02 0.05 0.08 -0.04 3.15 3.21 1owbB1 PHE 1420 HB3 -0.02 -0.01 0.17 -0.04 3.06 3.16 1owbB1 PHE 1420 HD2 -0.02 0.02 -0.04 -0.04 7.28 7.20 1owbB1 PHE 1420 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.31 1owbB1 PHE 1420 HZ -0.01 0.00 -0.03 -0.04 7.32 7.24 1owbB1 LYS 1421 H -0.58 0.22 0.05 -0.55 8.42 7.56 1owbB1 LYS 1421 HA -0.42 0.12 0.67 -0.75 4.32 3.93 1owbB1 LYS 1421 HB2 -0.15 0.07 -0.16 -0.04 1.87 1.60 1owbB1 LYS 1421 HB3 -0.18 0.01 -0.00 -0.04 1.79 1.58 1owbB1 LYS 1421 HG2 -0.10 -0.01 -0.05 -0.04 1.46 1.26 1owbB1 LYS 1421 HG3 -0.15 -0.05 -0.16 -0.04 1.46 1.06 1owbB1 LYS 1421 HD2 -0.16 0.04 -0.13 -0.04 1.69 1.40 1owbB1 LYS 1421 HD3 -0.09 0.01 -0.03 -0.04 1.68 1.53 1owbB1 LYS 1421 HE2 -0.06 -0.01 -0.07 -0.04 2.99 2.80 1owbB1 LYS 1421 HE3 -0.08 -0.05 -0.18 -0.04 2.99 2.63 1owbB1 SER 1422 H -0.57 0.26 0.09 -0.55 8.46 7.70 1owbB1 SER 1422 HA -0.21 0.16 1.00 -0.75 4.49 4.69 1owbB1 SER 1422 HB2 -0.39 -0.01 -0.03 -0.04 3.95 3.48 1owbB1 SER 1422 HB3 -0.03 0.07 0.09 -0.04 3.93 4.02 1owbB1 ASP 1423 H -0.08 0.15 0.13 -0.55 8.40 8.05 1owbB1 ASP 1423 HA -0.04 0.24 0.75 -0.75 4.63 4.82 1owbB1 ASP 1423 HB2 -0.04 -0.02 0.06 -0.04 2.71 2.68 1owbB1 ASP 1423 HB3 -0.03 0.02 0.15 -0.04 2.70 2.81 1owbB1 ILE 1424 H -0.01 -0.03 -0.24 -0.55 8.25 7.42 1owbB1 ILE 1424 HA -0.00 0.11 0.49 -0.75 4.18 4.02 1owbB1 ILE 1424 HB 0.01 -0.08 0.10 -0.04 1.89 1.88 1owbB1 ILE 1424 HG12 0.04 -0.04 -0.05 -0.04 1.49 1.40 1owbB1 ILE 1424 HG13 0.03 0.07 -0.35 -0.04 1.21 0.92 1owbB1 ILE 1424 HG23 0.01 -0.00 0.02 -0.04 0.93 0.91 1owbB1 ILE 1424 HD13 0.05 0.00 -0.03 -0.04 0.88 0.86 1owbB1 LYS 1425 H 0.01 0.07 0.04 -0.55 8.42 7.99 1owbB1 LYS 1425 HA 0.01 0.22 0.62 -0.75 4.32 4.42 1owbB1 LYS 1425 HB2 0.00 -0.03 -0.04 -0.04 1.87 1.77 1owbB1 LYS 1425 HB3 0.01 -0.02 0.22 -0.04 1.79 1.95 1owbB1 LYS 1425 HG2 0.00 0.24 -0.15 -0.04 1.46 1.51 1owbB1 LYS 1425 HG3 0.00 -0.04 -0.03 -0.04 1.46 1.34 1owbB1 LYS 1425 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1owbB1 LYS 1425 HD3 0.01 -0.06 0.04 -0.04 1.68 1.63 1owbB1 LYS 1425 HE2 0.02 -0.01 0.04 -0.04 2.99 3.00 1owbB1 LYS 1425 HE3 0.02 0.12 0.08 -0.04 2.99 3.17 1owbB1 ARG 1426 H 0.02 0.10 -0.07 -0.55 8.46 7.95 1owbB1 ARG 1426 HA 0.01 0.30 0.76 -0.75 4.34 4.65 1owbB1 ARG 1426 HB2 0.01 -0.02 -0.05 -0.04 1.90 1.80 1owbB1 ARG 1426 HB3 0.01 0.00 0.06 -0.04 1.80 1.83 1owbB1 ARG 1426 HG2 0.01 0.02 0.05 -0.04 1.67 1.70 1owbB1 ARG 1426 HG3 0.01 0.04 0.05 -0.04 1.67 1.72 1owbB1 ARG 1426 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 1owbB1 ARG 1426 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18