============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 2 0.840 13.178 48.656 11.924 -99.200 -91.000 PHE 5 1.000 7.620 58.721 10.511 -99.200 -91.000 PHE 18 1.000 19.313 48.973 23.612 -99.200 -91.000 PHE 19 1.000 15.032 44.137 23.190 -99.200 -91.000 TYR 28 0.840 18.686 64.597 17.091 -99.200 -91.000 TYR 33 0.840 17.730 56.824 30.377 -99.200 -91.000 PHE 36 1.000 22.732 56.784 25.842 -99.200 -91.000 PHE 46 1.000 36.486 64.826 21.695 -99.200 -91.000 PHE 47 1.000 35.036 65.050 10.566 -99.200 -91.000 TRP 48 1.040 39.913 61.886 14.540 -99.200 -91.000 TRP6 48 1.020 41.332 60.282 13.502 -99.200 -91.000 TYR 62 0.840 56.957 48.090 9.218 -99.200 -91.000 HIS 68 0.900 62.937 41.979 18.162 -99.200 -91.000 HIS 71 0.900 55.112 38.899 15.365 -99.200 -91.000 PHE 73 1.000 53.491 49.948 13.824 -99.200 -91.000 TYR 79 0.840 43.098 42.152 18.402 -99.200 -91.000 TRP 107 1.040 26.541 56.783 21.489 -99.200 -91.000 TRP6 107 1.020 28.417 58.130 20.958 -99.200 -91.000 TRP 111 1.040 30.348 53.257 19.066 -99.200 -91.000 TRP6 111 1.020 28.988 51.641 20.123 -99.200 -91.000 PHE 113 1.000 31.287 59.708 10.199 -99.200 -91.000 HIS 118 0.900 38.291 55.280 15.621 -99.200 -91.000 TYR 122 0.840 42.963 51.247 12.741 -99.200 -91.000 HIS 124 0.900 47.238 58.671 6.033 -99.200 -91.000 PHE 137 1.000 44.377 46.750 4.201 -99.200 -91.000 TYR 156 0.840 29.451 37.096 23.441 -99.200 -91.000 TYR 157 0.840 28.594 43.598 17.417 -99.200 -91.000 TYR 166 0.840 14.637 32.610 13.488 -99.200 -91.000 TRP 167 1.040 10.612 40.321 19.157 -99.200 -91.000 TRP6 167 1.020 11.332 42.571 19.209 -99.200 -91.000 HIS 168 0.900 12.480 43.749 14.580 -99.200 -91.000 HIS 175 0.900 6.370 31.901 16.481 -99.200 -91.000 TYR 194 0.840 23.379 43.205 31.099 -99.200 -91.000 PHE 208 1.000 40.242 49.083 18.964 -99.200 -91.000 TYR 209 0.840 41.498 52.443 26.559 -99.200 -91.000 PHE 212 1.000 43.757 52.650 21.897 -99.200 -91.000 PHE 216 1.000 49.396 56.067 22.595 -99.200 -91.000 PHE 218 1.000 56.860 49.679 18.102 -99.200 -91.000 HIS 241 0.900 33.958 55.117 19.730 -99.200 -91.000 HIS 247 0.900 27.302 57.105 31.453 -99.200 -91.000 TYR 273 0.840 34.478 36.945 37.527 -99.200 -91.000 PHE 276 1.000 33.895 43.032 30.977 -99.200 -91.000 TRP 286 1.040 47.570 40.483 20.516 -99.200 -91.000 TRP6 286 1.020 47.523 39.525 18.359 -99.200 -91.000 TYR 289 0.840 50.974 36.160 16.762 -99.200 -91.000 PHE 291 1.000 55.820 41.911 23.955 -99.200 -91.000 TYR 307 0.840 47.715 48.732 29.997 -99.200 -91.000 TYR 310 0.840 45.613 49.865 36.475 -99.200 -91.000 PHE 325 1.000 42.954 39.045 35.818 -99.200 -91.000 TRP 334 1.040 55.564 54.169 29.809 -99.200 -91.000 TRP6 334 1.020 54.444 53.473 27.855 -99.200 -91.000 TRP 338 1.040 52.153 58.416 25.064 -99.200 -91.000 TRP6 338 1.020 52.875 59.570 23.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1av8B1 ALA 1 HA -0.13 -0.13 0.20 -0.75 4.34 3.52 1av8B1 ALA 1 HB3 -0.20 -0.04 0.14 -0.04 1.41 1.26 1av8B1 TYR 2 H -0.18 0.24 0.12 -0.55 8.29 7.93 1av8B1 TYR 2 HA -0.36 0.18 1.00 -0.75 4.56 4.63 1av8B1 TYR 2 HB2 -1.24 0.06 0.05 -0.04 3.06 1.88 1av8B1 TYR 2 HB3 -0.34 -0.05 0.09 -0.04 2.98 2.65 1av8B1 TYR 2 HD2 -0.15 0.03 -0.08 -0.04 7.15 6.91 1av8B1 TYR 2 HE2 -0.02 -0.02 -0.11 -0.04 6.85 6.66 1av8B1 THR 3 H -0.92 0.30 0.15 -0.55 8.28 7.27 1av8B1 THR 3 HA -0.29 0.14 0.78 -0.75 4.39 4.28 1av8B1 THR 3 HB -0.19 0.11 -0.18 -0.04 4.32 4.02 1av8B1 THR 3 HG23 -0.25 0.00 -0.10 -0.04 1.22 0.83 1av8B1 THR 4 H -0.13 0.16 0.08 -0.55 8.28 7.85 1av8B1 THR 4 HA -0.09 0.16 0.48 -0.75 4.39 4.18 1av8B1 THR 4 HB 0.06 0.02 0.09 -0.04 4.32 4.44 1av8B1 THR 4 HG23 0.11 0.01 -0.01 -0.04 1.22 1.29 1av8B1 PHE 5 H -0.05 -0.01 -0.50 -0.55 8.34 7.22 1av8B1 PHE 5 HA -0.08 0.20 0.40 -0.75 4.62 4.39 1av8B1 PHE 5 HB2 -0.05 0.07 -0.17 -0.04 3.15 2.96 1av8B1 PHE 5 HB3 -0.06 -0.07 0.05 -0.04 3.06 2.94 1av8B1 PHE 5 HD2 -0.04 0.04 -0.09 -0.04 7.28 7.15 1av8B1 PHE 5 HE2 -0.03 -0.01 -0.20 -0.04 7.38 7.09 1av8B1 PHE 5 HZ -0.03 -0.07 -0.10 -0.04 7.32 7.08 1av8B1 SER 6 H -0.38 0.30 -0.14 -0.55 8.46 7.69 1av8B1 SER 6 HA -0.15 -0.00 0.44 -0.75 4.49 4.02 1av8B1 SER 6 HB2 -0.15 -0.09 0.02 -0.04 3.95 3.69 1av8B1 SER 6 HB3 -0.20 0.08 0.04 -0.04 3.93 3.81 1av8B1 GLN 7 H -0.06 0.12 0.18 -0.55 8.47 8.17 1av8B1 GLN 7 HA 0.06 0.09 0.27 -0.75 4.36 4.03 1av8B1 GLN 7 HB2 -0.00 -0.02 0.05 -0.04 2.15 2.14 1av8B1 GLN 7 HB3 0.04 -0.03 0.07 -0.04 2.02 2.06 1av8B1 GLN 7 HG2 0.13 0.02 0.00 -0.04 2.40 2.51 1av8B1 GLN 7 HG3 0.04 0.06 0.11 -0.04 2.39 2.56 1av8B1 GLN 7 HE21 0.01 -0.02 0.01 -0.04 6.97 6.92 1av8B1 GLN 7 HE22 0.03 0.03 0.01 -0.04 7.69 7.73 1av8B1 THR 8 H -0.07 0.03 -0.22 -0.55 8.28 7.47 1av8B1 THR 8 HA -0.02 0.04 0.53 -0.75 4.39 4.18 1av8B1 THR 8 HB -0.05 -0.00 0.02 -0.04 4.32 4.24 1av8B1 THR 8 HG23 -0.02 0.03 -0.18 -0.04 1.22 1.01 1av8B1 LYS 9 H -0.02 0.10 0.20 -0.55 8.42 8.15 1av8B1 LYS 9 HA -0.04 0.06 0.54 -0.75 4.32 4.13 1av8B1 LYS 9 HB2 -0.00 0.04 0.13 -0.04 1.87 2.00 1av8B1 LYS 9 HB3 -0.01 -0.03 0.17 -0.04 1.79 1.87 1av8B1 LYS 9 HG2 -0.01 -0.02 -0.23 -0.04 1.46 1.16 1av8B1 LYS 9 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.46 1av8B1 LYS 9 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1av8B1 LYS 9 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 1av8B1 LYS 9 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1av8B1 LYS 9 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1av8B1 ASN 10 H -0.04 0.21 0.24 -0.55 8.53 8.39 1av8B1 ASN 10 HA -0.02 0.14 0.61 -0.75 4.76 4.74 1av8B1 ASN 10 HB2 -0.02 -0.04 0.04 -0.04 2.88 2.82 1av8B1 ASN 10 HB3 -0.03 0.11 -0.27 -0.04 2.79 2.55 1av8B1 ASN 10 HD21 -0.04 0.11 -0.10 -0.04 7.03 6.96 1av8B1 ASN 10 HD22 -0.02 -0.02 -0.11 -0.04 7.74 7.56 1av8B1 ASP 11 H -0.01 0.24 0.08 -0.55 8.40 8.16 1av8B1 ASP 11 HA -0.02 0.13 0.87 -0.75 4.63 4.85 1av8B1 ASP 11 HB2 -0.01 0.07 0.09 -0.04 2.71 2.82 1av8B1 ASP 11 HB3 -0.01 0.04 0.21 -0.04 2.70 2.90 1av8B1 GLN 12 H -0.03 0.27 0.14 -0.55 8.47 8.30 1av8B1 GLN 12 HA -0.03 0.20 0.39 -0.75 4.36 4.16 1av8B1 GLN 12 HB2 -0.05 -0.06 0.15 -0.04 2.15 2.16 1av8B1 GLN 12 HB3 -0.05 -0.01 0.18 -0.04 2.02 2.10 1av8B1 GLN 12 HG2 -0.06 0.13 0.10 -0.04 2.40 2.53 1av8B1 GLN 12 HG3 -0.05 0.05 0.11 -0.04 2.39 2.46 1av8B1 GLN 12 HE21 -0.09 0.38 0.22 -0.04 6.97 7.43 1av8B1 GLN 12 HE22 -0.09 -0.06 0.14 -0.04 7.69 7.63 1av8B1 LEU 13 H -0.03 0.03 -0.33 -0.55 8.37 7.49 1av8B1 LEU 13 HA -0.07 0.02 0.41 -0.75 4.35 3.96 1av8B1 LEU 13 HB2 -0.03 0.01 -0.01 -0.04 1.64 1.56 1av8B1 LEU 13 HB3 -0.06 0.08 0.05 -0.04 1.64 1.67 1av8B1 LEU 13 HG -0.03 -0.07 -0.03 -0.04 1.64 1.46 1av8B1 LEU 13 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.84 1av8B1 LEU 13 HD23 -0.04 0.00 -0.32 -0.04 0.89 0.49 1av8B1 LYS 14 H -0.02 0.38 -0.30 -0.55 8.42 7.92 1av8B1 LYS 14 HA -0.02 0.18 0.74 -0.75 4.32 4.48 1av8B1 LYS 14 HB2 -0.01 0.01 0.13 -0.04 1.87 1.97 1av8B1 LYS 14 HB3 0.01 0.00 0.14 -0.04 1.79 1.90 1av8B1 LYS 14 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.41 1av8B1 LYS 14 HG3 -0.00 0.05 0.03 -0.04 1.46 1.50 1av8B1 LYS 14 HD2 -0.02 0.08 -0.54 -0.04 1.69 1.16 1av8B1 LYS 14 HD3 -0.02 -0.12 -0.09 -0.04 1.68 1.41 1av8B1 LYS 14 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1av8B1 LYS 14 HE3 -0.01 0.06 -0.05 -0.04 2.99 2.94 1av8B1 GLU 15 H -0.01 0.20 -0.32 -0.55 8.60 7.93 1av8B1 GLU 15 HA 0.04 0.10 0.68 -0.75 4.29 4.35 1av8B1 GLU 15 HB2 0.00 0.08 0.10 -0.04 2.09 2.23 1av8B1 GLU 15 HB3 0.03 0.09 0.08 -0.04 1.99 2.15 1av8B1 GLU 15 HG2 0.00 -0.04 -0.10 -0.04 2.34 2.15 1av8B1 GLU 15 HG3 -0.01 0.05 0.01 -0.04 2.34 2.36 1av8B1 PRO 16 HA 0.14 0.12 0.58 -0.51 4.44 4.77 1av8B1 PRO 16 HB2 0.21 -0.08 0.04 -0.04 2.28 2.42 1av8B1 PRO 16 HB3 0.15 0.06 0.07 -0.04 2.02 2.26 1av8B1 PRO 16 HG2 0.17 -0.02 -0.12 -0.04 2.03 2.02 1av8B1 PRO 16 HG3 0.18 0.05 -0.01 -0.04 2.03 2.20 1av8B1 PRO 16 HD2 0.09 -0.01 0.24 -0.04 3.68 3.96 1av8B1 PRO 16 HD3 0.09 0.18 0.17 -0.04 3.65 4.06 1av8B1 MET 17 H 0.21 0.11 0.09 -0.55 8.47 8.33 1av8B1 MET 17 HA -0.05 -0.02 0.37 -0.75 4.52 4.07 1av8B1 MET 17 HB2 0.18 -0.00 0.09 -0.04 2.15 2.37 1av8B1 MET 17 HB3 -0.39 -0.01 0.03 -0.04 2.03 1.62 1av8B1 MET 17 HG2 0.29 -0.05 0.05 -0.04 2.63 2.88 1av8B1 MET 17 HG3 0.36 0.04 0.08 -0.04 2.56 2.99 1av8B1 MET 17 HE3 0.38 0.03 0.00 -0.04 2.10 2.47 1av8B1 PHE 18 H 0.29 0.05 -0.17 -0.55 8.34 7.97 1av8B1 PHE 18 HA -0.05 0.42 1.04 -0.75 4.62 5.29 1av8B1 PHE 18 HB2 0.15 -0.09 -0.05 -0.04 3.15 3.12 1av8B1 PHE 18 HB3 -0.64 0.07 0.01 -0.04 3.06 2.46 1av8B1 PHE 18 HD2 -0.05 0.01 -0.16 -0.04 7.28 7.04 1av8B1 PHE 18 HE2 0.05 0.01 -0.08 -0.04 7.38 7.32 1av8B1 PHE 18 HZ 0.08 -0.01 -0.08 -0.04 7.32 7.28 1av8B1 PHE 19 H -0.12 0.57 0.19 -0.55 8.34 8.42 1av8B1 PHE 19 HA 0.36 0.13 0.34 -0.75 4.62 4.69 1av8B1 PHE 19 HB2 0.10 0.07 -0.10 -0.04 3.15 3.18 1av8B1 PHE 19 HB3 0.08 -0.02 0.16 -0.04 3.06 3.24 1av8B1 PHE 19 HD2 -0.34 0.03 -0.15 -0.04 7.28 6.78 1av8B1 PHE 19 HE2 -0.32 -0.00 -0.07 -0.04 7.38 6.94 1av8B1 PHE 19 HZ -0.19 0.04 -0.22 -0.04 7.32 6.92 1av8B1 GLY 20 H 0.20 0.04 -0.77 -0.55 8.43 7.35 1av8B1 GLY 20 HA2 0.19 0.07 0.58 -0.51 4.01 4.34 1av8B1 GLY 20 HA3 0.13 -0.00 0.29 -0.51 4.01 3.92 1av8B1 GLN 21 H 0.06 0.04 0.10 -0.55 8.47 8.13 1av8B1 GLN 21 HA 0.05 0.15 0.59 -0.75 4.36 4.39 1av8B1 GLN 21 HB2 0.01 -0.07 0.08 -0.04 2.15 2.13 1av8B1 GLN 21 HB3 -0.01 -0.06 0.07 -0.04 2.02 1.98 1av8B1 GLN 21 HG2 -0.07 0.24 -0.10 -0.04 2.40 2.42 1av8B1 GLN 21 HG3 -0.04 -0.05 0.03 -0.04 2.39 2.29 1av8B1 GLN 21 HE21 -0.10 0.42 -0.02 -0.04 6.97 7.22 1av8B1 GLN 21 HE22 -0.14 0.06 -0.06 -0.04 7.69 7.50 1av8B1 PRO 22 HA 0.04 0.20 0.38 -0.51 4.44 4.54 1av8B1 PRO 22 HB2 -0.20 -0.07 0.03 -0.04 2.28 2.00 1av8B1 PRO 22 HB3 -0.07 0.08 0.11 -0.04 2.02 2.10 1av8B1 PRO 22 HG2 -0.22 -0.07 0.18 -0.04 2.03 1.89 1av8B1 PRO 22 HG3 0.08 0.15 0.09 -0.04 2.03 2.30 1av8B1 PRO 22 HD2 -0.08 -0.04 0.20 -0.04 3.68 3.71 1av8B1 PRO 22 HD3 0.02 0.23 0.26 -0.04 3.65 4.12 1av8B1 VAL 23 H -0.01 0.16 0.06 -0.55 8.24 7.90 1av8B1 VAL 23 HA -0.09 0.04 0.39 -0.75 4.13 3.71 1av8B1 VAL 23 HB -0.03 0.03 -0.08 -0.04 2.12 2.00 1av8B1 VAL 23 HG13 -0.07 -0.04 -0.21 -0.04 0.97 0.61 1av8B1 VAL 23 HG23 -0.03 0.05 -0.45 -0.04 0.95 0.48 1av8B1 ASN 24 H -0.20 0.02 0.11 -0.55 8.53 7.91 1av8B1 ASN 24 HA -0.38 0.30 0.95 -0.75 4.76 4.87 1av8B1 ASN 24 HB2 -1.85 -0.03 0.02 -0.04 2.88 0.98 1av8B1 ASN 24 HB3 -0.89 -0.05 0.06 -0.04 2.79 1.87 1av8B1 ASN 24 HD21 -0.20 -0.06 0.03 -0.04 7.03 6.76 1av8B1 ASN 24 HD22 -0.39 0.73 0.03 -0.04 7.74 8.08 1av8B1 VAL 25 H -0.16 0.06 0.16 -0.55 8.24 7.75 1av8B1 VAL 25 HA 0.13 0.15 0.42 -0.75 4.13 4.08 1av8B1 VAL 25 HB -0.03 -0.05 0.14 -0.04 2.12 2.14 1av8B1 VAL 25 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.74 1av8B1 VAL 25 HG23 0.13 0.02 -0.01 -0.04 0.95 1.05 1av8B1 ALA 26 H 0.02 0.21 0.13 -0.55 8.40 8.21 1av8B1 ALA 26 HA -0.18 0.09 0.81 -0.75 4.34 4.31 1av8B1 ALA 26 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 1av8B1 ARG 27 H -0.31 0.26 0.13 -0.55 8.46 7.99 1av8B1 ARG 27 HA -0.17 0.20 0.87 -0.75 4.34 4.48 1av8B1 ARG 27 HB2 -0.07 -0.13 0.08 -0.04 1.90 1.73 1av8B1 ARG 27 HB3 -0.07 0.07 -0.05 -0.04 1.80 1.71 1av8B1 ARG 27 HG2 -0.13 0.09 0.06 -0.04 1.67 1.65 1av8B1 ARG 27 HG3 -0.12 -0.02 0.04 -0.04 1.67 1.52 1av8B1 ARG 27 HD2 -0.05 0.04 -0.01 -0.04 3.22 3.16 1av8B1 ARG 27 HD3 -0.06 -0.00 0.04 -0.04 3.22 3.16 1av8B1 TYR 28 H 0.05 0.20 0.08 -0.55 8.29 8.07 1av8B1 TYR 28 HA 0.03 0.20 0.80 -0.75 4.56 4.83 1av8B1 TYR 28 HB2 0.02 0.04 0.04 -0.04 3.06 3.12 1av8B1 TYR 28 HB3 0.03 0.01 0.11 -0.04 2.98 3.09 1av8B1 TYR 28 HD2 0.04 -0.02 -0.10 -0.04 7.15 7.02 1av8B1 TYR 28 HE2 0.04 0.03 -0.15 -0.04 6.85 6.73 1av8B1 ASP 29 H 0.02 0.04 0.01 -0.55 8.40 7.92 1av8B1 ASP 29 HA 0.05 0.19 0.68 -0.75 4.63 4.80 1av8B1 ASP 29 HB2 0.02 0.05 0.08 -0.04 2.71 2.82 1av8B1 ASP 29 HB3 0.03 0.01 0.09 -0.04 2.70 2.78 1av8B1 GLN 30 H 0.01 0.09 -0.01 -0.55 8.47 8.01 1av8B1 GLN 30 HA 0.01 0.23 0.80 -0.75 4.36 4.64 1av8B1 GLN 30 HB2 -0.01 0.06 -0.01 -0.04 2.15 2.15 1av8B1 GLN 30 HB3 -0.00 0.04 -0.17 -0.04 2.02 1.84 1av8B1 GLN 30 HG2 -0.02 -0.12 -0.00 -0.04 2.40 2.22 1av8B1 GLN 30 HG3 -0.02 -0.01 -0.31 -0.04 2.39 2.01 1av8B1 GLN 30 HE21 -0.03 0.01 0.01 -0.04 6.97 6.93 1av8B1 GLN 30 HE22 -0.04 -0.04 -0.03 -0.04 7.69 7.55 1av8B1 GLN 31 H 0.00 0.33 0.11 -0.55 8.47 8.38 1av8B1 GLN 31 HA 0.01 0.11 0.78 -0.75 4.36 4.51 1av8B1 GLN 31 HB2 0.07 -0.11 -0.34 -0.04 2.15 1.73 1av8B1 GLN 31 HB3 0.08 0.06 -0.13 -0.04 2.02 1.99 1av8B1 GLN 31 HG2 0.02 0.04 -0.02 -0.04 2.40 2.40 1av8B1 GLN 31 HG3 0.04 -0.06 -0.13 -0.04 2.39 2.20 1av8B1 GLN 31 HE21 0.04 0.16 -0.21 -0.04 6.97 6.92 1av8B1 GLN 31 HE22 0.02 0.00 -0.09 -0.04 7.69 7.59 1av8B1 LYS 32 H -0.02 0.09 0.11 -0.55 8.42 8.04 1av8B1 LYS 32 HA -0.17 0.17 0.63 -0.75 4.32 4.19 1av8B1 LYS 32 HB2 -0.15 0.05 0.17 -0.04 1.87 1.89 1av8B1 LYS 32 HB3 -0.22 -0.15 0.17 -0.04 1.79 1.54 1av8B1 LYS 32 HG2 -1.30 -0.07 -0.11 -0.04 1.46 -0.06 1av8B1 LYS 32 HG3 -0.36 0.11 0.17 -0.04 1.46 1.33 1av8B1 LYS 32 HD2 -0.14 0.15 0.04 -0.04 1.69 1.70 1av8B1 LYS 32 HD3 -0.26 -0.18 0.00 -0.04 1.68 1.20 1av8B1 LYS 32 HE2 -0.32 -0.09 0.06 -0.04 2.99 2.59 1av8B1 LYS 32 HE3 -0.13 0.15 0.09 -0.04 2.99 3.06 1av8B1 TYR 33 H 0.10 0.04 -0.00 -0.55 8.29 7.88 1av8B1 TYR 33 HA 0.00 0.28 0.81 -0.75 4.56 4.89 1av8B1 TYR 33 HB2 0.15 -0.10 0.21 -0.04 3.06 3.28 1av8B1 TYR 33 HB3 -0.06 0.01 0.07 -0.04 2.98 2.96 1av8B1 TYR 33 HD2 0.15 -0.04 0.02 -0.04 7.15 7.24 1av8B1 TYR 33 HE2 0.09 0.02 -0.01 -0.04 6.85 6.91 1av8B1 ASP 34 H 0.04 0.33 -0.03 -0.55 8.40 8.19 1av8B1 ASP 34 HA 0.04 0.00 0.21 -0.75 4.63 4.13 1av8B1 ASP 34 HB2 -0.00 0.01 0.12 -0.04 2.71 2.80 1av8B1 ASP 34 HB3 0.02 0.04 0.01 -0.04 2.70 2.73 1av8B1 ILE 35 H -0.18 0.12 -0.65 -0.55 8.25 7.00 1av8B1 ILE 35 HA -0.31 0.12 0.39 -0.75 4.18 3.63 1av8B1 ILE 35 HB -0.46 0.05 0.05 -0.04 1.89 1.48 1av8B1 ILE 35 HG12 -1.55 0.07 -0.03 -0.04 1.49 -0.07 1av8B1 ILE 35 HG13 -0.89 -0.02 -0.23 -0.04 1.21 0.04 1av8B1 ILE 35 HG23 -1.05 0.00 -0.01 -0.04 0.93 -0.17 1av8B1 ILE 35 HD13 -0.56 0.01 0.01 -0.04 0.88 0.30 1av8B1 PHE 36 H -0.37 0.31 -0.05 -0.55 8.34 7.67 1av8B1 PHE 36 HA -0.39 0.10 0.31 -0.75 4.62 3.88 1av8B1 PHE 36 HB2 0.04 -0.05 -0.00 -0.04 3.15 3.10 1av8B1 PHE 36 HB3 0.08 0.13 -0.09 -0.04 3.06 3.14 1av8B1 PHE 36 HD2 -0.16 0.00 0.02 -0.04 7.28 7.10 1av8B1 PHE 36 HE2 -0.01 0.07 0.01 -0.04 7.38 7.41 1av8B1 PHE 36 HZ 0.01 0.04 -0.06 -0.04 7.32 7.28 1av8B1 GLU 37 H 0.06 0.10 -0.32 -0.55 8.60 7.90 1av8B1 GLU 37 HA 0.12 0.07 0.42 -0.75 4.29 4.15 1av8B1 GLU 37 HB2 0.11 -0.06 0.03 -0.04 2.09 2.14 1av8B1 GLU 37 HB3 0.03 0.10 0.09 -0.04 1.99 2.17 1av8B1 GLU 37 HG2 0.05 0.04 -0.05 -0.04 2.34 2.34 1av8B1 GLU 37 HG3 0.02 0.03 -0.20 -0.04 2.34 2.15 1av8B1 LYS 38 H -0.10 0.40 -0.27 -0.55 8.42 7.89 1av8B1 LYS 38 HA -0.07 0.02 0.33 -0.75 4.32 3.84 1av8B1 LYS 38 HB2 -0.20 0.14 0.16 -0.04 1.87 1.92 1av8B1 LYS 38 HB3 -0.12 -0.02 0.03 -0.04 1.79 1.63 1av8B1 LYS 38 HG2 -0.09 0.35 0.11 -0.04 1.46 1.78 1av8B1 LYS 38 HG3 -0.10 -0.04 -0.01 -0.04 1.46 1.28 1av8B1 LYS 38 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.60 1av8B1 LYS 38 HD3 -0.04 -0.05 -0.08 -0.04 1.68 1.46 1av8B1 LYS 38 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1av8B1 LYS 38 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.90 1av8B1 LEU 39 H -0.30 0.47 -0.11 -0.55 8.37 7.89 1av8B1 LEU 39 HA -0.34 0.05 0.45 -0.75 4.35 3.75 1av8B1 LEU 39 HB2 -1.02 0.04 0.15 -0.04 1.64 0.76 1av8B1 LEU 39 HB3 -2.11 -0.00 0.00 -0.04 1.64 -0.52 1av8B1 LEU 39 HG -0.58 0.08 -0.03 -0.04 1.64 1.08 1av8B1 LEU 39 HD13 -0.86 -0.01 -0.09 -0.04 0.93 -0.07 1av8B1 LEU 39 HD23 -0.36 0.00 0.01 -0.04 0.89 0.49 1av8B1 ILE 40 H 0.01 0.52 -0.15 -0.55 8.25 8.08 1av8B1 ILE 40 HA 0.52 0.01 0.30 -0.75 4.18 4.25 1av8B1 ILE 40 HB 0.12 0.12 0.18 -0.04 1.89 2.26 1av8B1 ILE 40 HG12 0.50 -0.03 -0.08 -0.04 1.49 1.84 1av8B1 ILE 40 HG13 0.45 0.19 0.13 -0.04 1.21 1.93 1av8B1 ILE 40 HG23 0.08 -0.01 -0.14 -0.04 0.93 0.82 1av8B1 ILE 40 HD13 0.24 -0.02 -0.05 -0.04 0.88 1.00 1av8B1 GLU 41 H 0.00 0.58 -0.07 -0.55 8.60 8.57 1av8B1 GLU 41 HA -0.01 -0.01 0.36 -0.75 4.29 3.88 1av8B1 GLU 41 HB2 -0.05 0.07 0.14 -0.04 2.09 2.21 1av8B1 GLU 41 HB3 -0.04 -0.03 0.02 -0.04 1.99 1.90 1av8B1 GLU 41 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.26 1av8B1 GLU 41 HG3 -0.01 0.25 0.09 -0.04 2.34 2.63 1av8B1 LYS 42 H -0.09 0.60 -0.22 -0.55 8.42 8.15 1av8B1 LYS 42 HA -0.34 -0.00 0.39 -0.75 4.32 3.61 1av8B1 LYS 42 HB2 -0.16 0.19 0.18 -0.04 1.87 2.04 1av8B1 LYS 42 HB3 -0.17 0.02 0.14 -0.04 1.79 1.73 1av8B1 LYS 42 HG2 -0.08 -0.04 -0.00 -0.04 1.46 1.30 1av8B1 LYS 42 HG3 -0.75 0.01 -0.03 -0.04 1.46 0.65 1av8B1 LYS 42 HD2 -0.24 -0.02 0.02 -0.04 1.69 1.41 1av8B1 LYS 42 HD3 -0.09 -0.03 -0.00 -0.04 1.68 1.52 1av8B1 LYS 42 HE2 0.11 -0.01 -0.02 -0.04 2.99 3.03 1av8B1 LYS 42 HE3 0.14 0.03 -0.02 -0.04 2.99 3.10 1av8B1 GLN 43 H 0.07 0.73 0.03 -0.55 8.47 8.75 1av8B1 GLN 43 HA 0.21 0.01 0.35 -0.75 4.36 4.18 1av8B1 GLN 43 HB2 0.62 0.00 0.08 -0.04 2.15 2.82 1av8B1 GLN 43 HB3 0.42 0.05 0.10 -0.04 2.02 2.56 1av8B1 GLN 43 HG2 0.37 -0.02 -0.13 -0.04 2.40 2.57 1av8B1 GLN 43 HG3 0.34 -0.00 -0.16 -0.04 2.39 2.53 1av8B1 GLN 43 HE21 0.51 -0.00 0.01 -0.04 6.97 7.45 1av8B1 GLN 43 HE22 0.43 -0.01 0.11 -0.04 7.69 8.19 1av8B1 LEU 44 H 0.09 0.61 -0.19 -0.55 8.37 8.35 1av8B1 LEU 44 HA 0.18 -0.00 0.42 -0.75 4.35 4.19 1av8B1 LEU 44 HB2 0.03 0.12 0.11 -0.04 1.64 1.85 1av8B1 LEU 44 HB3 0.03 -0.07 0.02 -0.04 1.64 1.58 1av8B1 LEU 44 HG 0.08 0.25 0.03 -0.04 1.64 1.96 1av8B1 LEU 44 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.77 1av8B1 LEU 44 HD23 0.04 -0.03 -0.02 -0.04 0.89 0.85 1av8B1 SER 45 H -0.05 0.50 -0.13 -0.55 8.46 8.24 1av8B1 SER 45 HA 0.10 0.00 0.51 -0.75 4.49 4.35 1av8B1 SER 45 HB2 0.05 -0.08 0.12 -0.04 3.95 4.00 1av8B1 SER 45 HB3 -0.02 -0.03 0.14 -0.04 3.93 3.97 1av8B1 PHE 46 H 0.12 0.34 -0.47 -0.55 8.34 7.77 1av8B1 PHE 46 HA 0.18 0.10 0.64 -0.75 4.62 4.78 1av8B1 PHE 46 HB2 0.26 0.10 0.06 -0.04 3.15 3.53 1av8B1 PHE 46 HB3 0.26 -0.09 0.09 -0.04 3.06 3.29 1av8B1 PHE 46 HD2 0.14 0.01 -0.19 -0.04 7.28 7.20 1av8B1 PHE 46 HE2 0.07 -0.04 -0.06 -0.04 7.38 7.31 1av8B1 PHE 46 HZ 0.05 -0.06 -0.03 -0.04 7.32 7.24 1av8B1 PHE 47 H 0.43 0.35 -0.43 -0.55 8.34 8.13 1av8B1 PHE 47 HA 0.20 -0.06 0.40 -0.75 4.62 4.41 1av8B1 PHE 47 HB2 0.15 0.05 0.18 -0.04 3.15 3.49 1av8B1 PHE 47 HB3 0.14 0.01 0.10 -0.04 3.06 3.27 1av8B1 PHE 47 HD2 0.14 0.00 -0.08 -0.04 7.28 7.30 1av8B1 PHE 47 HE2 0.14 -0.05 -0.07 -0.04 7.38 7.36 1av8B1 PHE 47 HZ 0.03 -0.06 -0.07 -0.04 7.32 7.18 1av8B1 TRP 48 H -0.82 0.21 0.27 -0.55 7.97 7.10 1av8B1 TRP 48 HA -0.24 0.10 0.67 -0.75 4.62 4.40 1av8B1 TRP 48 HB2 -0.10 -0.09 0.03 -0.04 3.23 3.02 1av8B1 TRP 48 HB3 -0.06 0.18 -0.11 -0.04 3.23 3.20 1av8B1 TRP 48 HD1 0.03 0.54 0.06 -0.04 7.22 7.82 1av8B1 TRP 48 HE1 0.09 0.01 -0.08 -0.04 10.20 10.18 1av8B1 TRP 48 HE3 -0.09 0.01 -0.50 -0.04 7.59 6.97 1av8B1 TRP 48 HZ2 -0.04 -0.02 -0.17 -0.04 7.44 7.17 1av8B1 TRP 48 HZ3 -0.06 -0.08 -0.10 -0.04 7.13 6.86 1av8B1 TRP 48 HH2 -0.12 -0.04 -0.07 -0.04 7.19 6.92 1av8B1 ARG 49 H 0.07 0.21 0.13 -0.55 8.46 8.32 1av8B1 ARG 49 HA -0.43 0.27 0.95 -0.75 4.34 4.37 1av8B1 ARG 49 HB2 -0.01 -0.05 0.11 -0.04 1.90 1.91 1av8B1 ARG 49 HB3 -0.09 -0.05 0.04 -0.04 1.80 1.66 1av8B1 ARG 49 HG2 -0.35 0.06 -0.39 -0.04 1.67 0.95 1av8B1 ARG 49 HG3 0.06 0.02 -0.07 -0.04 1.67 1.64 1av8B1 ARG 49 HD2 -0.03 0.00 0.01 -0.04 3.22 3.16 1av8B1 ARG 49 HD3 0.24 0.04 -0.05 -0.04 3.22 3.41 1av8B1 PRO 50 HA 0.38 0.09 0.39 -0.51 4.44 4.79 1av8B1 PRO 50 HB2 -0.02 0.06 -0.05 -0.04 2.28 2.22 1av8B1 PRO 50 HB3 0.17 0.04 0.11 -0.04 2.02 2.29 1av8B1 PRO 50 HG2 -0.16 -0.05 0.06 -0.04 2.03 1.84 1av8B1 PRO 50 HG3 -0.19 0.10 -0.00 -0.04 2.03 1.90 1av8B1 PRO 50 HD2 -0.37 0.11 0.28 -0.04 3.68 3.66 1av8B1 PRO 50 HD3 -0.76 0.24 0.12 -0.04 3.65 3.21 1av8B1 GLU 51 H -0.17 0.10 -0.19 -0.55 8.60 7.80 1av8B1 GLU 51 HA -0.59 0.07 0.28 -0.75 4.29 3.30 1av8B1 GLU 51 HB2 -0.08 -0.02 0.00 -0.04 2.09 1.96 1av8B1 GLU 51 HB3 -0.10 0.03 0.02 -0.04 1.99 1.90 1av8B1 GLU 51 HG2 -0.09 0.03 0.01 -0.04 2.34 2.25 1av8B1 GLU 51 HG3 -0.22 -0.01 0.03 -0.04 2.34 2.10 1av8B1 GLU 52 H 0.00 0.19 -0.44 -0.55 8.60 7.80 1av8B1 GLU 52 HA 0.04 -0.00 0.27 -0.75 4.29 3.83 1av8B1 GLU 52 HB2 0.08 0.21 0.13 -0.04 2.09 2.47 1av8B1 GLU 52 HB3 0.07 -0.01 -0.04 -0.04 1.99 1.98 1av8B1 GLU 52 HG2 0.07 0.00 0.04 -0.04 2.34 2.40 1av8B1 GLU 52 HG3 0.05 -0.01 0.05 -0.04 2.34 2.39 1av8B1 VAL 53 H 0.11 0.56 -0.21 -0.55 8.24 8.16 1av8B1 VAL 53 HA 0.08 0.05 0.69 -0.75 4.13 4.19 1av8B1 VAL 53 HB 0.19 0.07 0.05 -0.04 2.12 2.39 1av8B1 VAL 53 HG13 0.06 -0.02 -0.18 -0.04 0.97 0.79 1av8B1 VAL 53 HG23 0.06 0.00 -0.07 -0.04 0.95 0.90 1av8B1 ASP 54 H 0.07 0.15 0.19 -0.55 8.40 8.26 1av8B1 ASP 54 HA 0.10 0.16 0.66 -0.75 4.63 4.79 1av8B1 ASP 54 HB2 0.05 0.13 0.13 -0.04 2.71 2.98 1av8B1 ASP 54 HB3 0.04 -0.01 0.23 -0.04 2.70 2.92 1av8B1 VAL 55 H 0.02 0.34 0.15 -0.55 8.24 8.21 1av8B1 VAL 55 HA -0.01 0.01 0.85 -0.75 4.13 4.22 1av8B1 VAL 55 HB -0.09 -0.11 0.09 -0.04 2.12 1.97 1av8B1 VAL 55 HG13 -0.02 0.04 -0.34 -0.04 0.97 0.61 1av8B1 VAL 55 HG23 -0.32 0.07 -0.04 -0.04 0.95 0.61 1av8B1 SER 56 H 0.00 0.11 -0.14 -0.55 8.46 7.90 1av8B1 SER 56 HA -0.02 0.26 0.55 -0.75 4.49 4.52 1av8B1 SER 56 HB2 0.00 0.08 0.07 -0.04 3.95 4.06 1av8B1 SER 56 HB3 0.01 0.06 0.13 -0.04 3.93 4.09 1av8B1 ARG 57 H -0.00 0.13 -0.01 -0.55 8.46 8.02 1av8B1 ARG 57 HA -0.01 0.14 0.40 -0.75 4.34 4.12 1av8B1 ARG 57 HB2 -0.00 0.07 0.12 -0.04 1.90 2.04 1av8B1 ARG 57 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.77 1av8B1 ARG 57 HG2 -0.02 -0.10 0.01 -0.04 1.67 1.52 1av8B1 ARG 57 HG3 -0.01 0.06 0.09 -0.04 1.67 1.77 1av8B1 ARG 57 HD2 -0.00 0.06 0.02 -0.04 3.22 3.26 1av8B1 ARG 57 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.16 1av8B1 ASP 58 H -0.04 0.10 -0.47 -0.55 8.40 7.44 1av8B1 ASP 58 HA -0.08 -0.11 0.42 -0.75 4.63 4.11 1av8B1 ASP 58 HB2 -0.08 0.40 0.02 -0.04 2.71 3.00 1av8B1 ASP 58 HB3 -0.13 0.06 0.03 -0.04 2.70 2.62 1av8B1 ARG 59 H -0.04 0.45 -0.35 -0.55 8.46 7.96 1av8B1 ARG 59 HA -0.02 0.06 0.59 -0.75 4.34 4.21 1av8B1 ARG 59 HB2 -0.03 0.44 0.35 -0.04 1.90 2.62 1av8B1 ARG 59 HB3 -0.02 0.19 0.28 -0.04 1.80 2.21 1av8B1 ARG 59 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 1av8B1 ARG 59 HG3 -0.00 -0.09 -0.21 -0.04 1.67 1.33 1av8B1 ARG 59 HD2 0.02 -0.09 -0.01 -0.04 3.22 3.10 1av8B1 ARG 59 HD3 -0.00 0.06 0.13 -0.04 3.22 3.37 1av8B1 ILE 60 H -0.02 0.31 -0.10 -0.55 8.25 7.89 1av8B1 ILE 60 HA -0.02 0.08 0.42 -0.75 4.18 3.91 1av8B1 ILE 60 HB -0.02 0.05 0.19 -0.04 1.89 2.07 1av8B1 ILE 60 HG12 -0.01 0.01 0.04 -0.04 1.49 1.49 1av8B1 ILE 60 HG13 -0.01 -0.00 0.12 -0.04 1.21 1.28 1av8B1 ILE 60 HG23 -0.02 -0.00 -0.07 -0.04 0.93 0.79 1av8B1 ILE 60 HD13 -0.01 -0.02 0.06 -0.04 0.88 0.87 1av8B1 ASP 61 H -0.05 0.29 0.02 -0.55 8.40 8.12 1av8B1 ASP 61 HA -0.06 0.07 0.44 -0.75 4.63 4.32 1av8B1 ASP 61 HB2 -0.11 0.01 0.23 -0.04 2.71 2.80 1av8B1 ASP 61 HB3 -0.10 0.02 0.07 -0.04 2.70 2.64 1av8B1 TYR 62 H -0.04 0.67 -0.08 -0.55 8.29 8.28 1av8B1 TYR 62 HA -0.31 -0.06 0.29 -0.75 4.56 3.74 1av8B1 TYR 62 HB2 -0.34 -0.06 0.12 -0.04 3.06 2.75 1av8B1 TYR 62 HB3 -0.17 0.19 0.17 -0.04 2.98 3.13 1av8B1 TYR 62 HD2 -0.36 0.07 -0.04 -0.04 7.15 6.78 1av8B1 TYR 62 HE2 -0.04 -0.04 -0.00 -0.04 6.85 6.74 1av8B1 GLN 63 H -0.02 0.43 -0.17 -0.55 8.47 8.17 1av8B1 GLN 63 HA -0.16 -0.00 0.47 -0.75 4.36 3.90 1av8B1 GLN 63 HB2 -0.04 0.06 0.20 -0.04 2.15 2.33 1av8B1 GLN 63 HB3 -0.04 -0.09 0.09 -0.04 2.02 1.94 1av8B1 GLN 63 HG2 0.03 -0.08 0.08 -0.04 2.40 2.39 1av8B1 GLN 63 HG3 0.04 0.38 0.21 -0.04 2.39 2.98 1av8B1 GLN 63 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.86 1av8B1 GLN 63 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.66 1av8B1 ALA 64 H -0.10 0.44 -0.19 -0.55 8.40 8.01 1av8B1 ALA 64 HA -0.08 0.01 0.43 -0.75 4.34 3.95 1av8B1 ALA 64 HB3 -0.06 -0.03 0.11 -0.04 1.41 1.39 1av8B1 LEU 65 H -0.21 0.34 -0.24 -0.55 8.37 7.72 1av8B1 LEU 65 HA -0.10 -0.03 0.39 -0.75 4.35 3.86 1av8B1 LEU 65 HB2 -0.36 0.11 0.06 -0.04 1.64 1.41 1av8B1 LEU 65 HB3 -0.15 -0.12 -0.05 -0.04 1.64 1.28 1av8B1 LEU 65 HG -0.27 0.14 -0.07 -0.04 1.64 1.40 1av8B1 LEU 65 HD13 -0.36 -0.03 -0.16 -0.04 0.93 0.34 1av8B1 LEU 65 HD23 -0.03 -0.04 -0.07 -0.04 0.89 0.71 1av8B1 PRO 66 HA -0.04 0.16 0.54 -0.51 4.44 4.59 1av8B1 PRO 66 HB2 0.14 -0.10 0.10 -0.04 2.28 2.38 1av8B1 PRO 66 HB3 0.04 0.09 0.18 -0.04 2.02 2.29 1av8B1 PRO 66 HG2 -0.25 -0.15 0.08 -0.04 2.03 1.67 1av8B1 PRO 66 HG3 0.04 0.08 0.11 -0.04 2.03 2.21 1av8B1 PRO 66 HD2 -0.07 0.04 0.25 -0.04 3.68 3.86 1av8B1 PRO 66 HD3 -0.04 0.23 0.21 -0.04 3.65 4.02 1av8B1 GLU 67 H 0.02 0.15 0.18 -0.55 8.60 8.41 1av8B1 GLU 67 HA -0.05 0.14 0.36 -0.75 4.29 3.99 1av8B1 GLU 67 HB2 -0.01 0.03 0.10 -0.04 2.09 2.16 1av8B1 GLU 67 HB3 -0.00 0.06 0.20 -0.04 1.99 2.20 1av8B1 GLU 67 HG2 0.05 0.04 0.04 -0.04 2.34 2.43 1av8B1 GLU 67 HG3 0.00 0.06 0.07 -0.04 2.34 2.43 1av8B1 HIS 68 H 0.27 0.14 -0.05 -0.55 8.41 8.23 1av8B1 HIS 68 HA -0.02 0.04 0.35 -0.75 4.63 4.25 1av8B1 HIS 68 HB2 -0.01 0.09 -0.08 -0.04 3.26 3.22 1av8B1 HIS 68 HB3 -0.04 0.03 0.04 -0.04 3.20 3.18 1av8B1 HIS 68 HD2 0.05 0.27 -0.37 -0.04 6.97 6.87 1av8B1 HIS 68 HE1 -0.00 -0.02 0.03 -0.04 7.75 7.71 1av8B1 GLU 69 H -0.56 0.13 -0.38 -0.55 8.60 7.24 1av8B1 GLU 69 HA -0.07 0.05 0.38 -0.75 4.29 3.90 1av8B1 GLU 69 HB2 -0.17 0.13 0.05 -0.04 2.09 2.06 1av8B1 GLU 69 HB3 0.13 -0.02 0.02 -0.04 1.99 2.09 1av8B1 GLU 69 HG2 -0.28 0.03 -0.06 -0.04 2.34 1.98 1av8B1 GLU 69 HG3 -0.83 -0.04 -0.00 -0.04 2.34 1.43 1av8B1 LYS 70 H -0.11 0.54 -0.25 -0.55 8.42 8.05 1av8B1 LYS 70 HA -0.08 0.01 0.38 -0.75 4.32 3.87 1av8B1 LYS 70 HB2 -0.08 0.17 0.19 -0.04 1.87 2.11 1av8B1 LYS 70 HB3 -0.07 -0.12 0.01 -0.04 1.79 1.57 1av8B1 LYS 70 HG2 -0.86 0.01 0.04 -0.04 1.46 0.60 1av8B1 LYS 70 HG3 -0.30 0.23 -0.16 -0.04 1.46 1.19 1av8B1 LYS 70 HD2 -0.18 -0.09 -0.04 -0.04 1.69 1.33 1av8B1 LYS 70 HD3 -0.25 -0.14 -0.00 -0.04 1.68 1.24 1av8B1 LYS 70 HE2 -0.24 -0.16 0.03 -0.04 2.99 2.58 1av8B1 LYS 70 HE3 -0.81 0.09 0.01 -0.04 2.99 2.24 1av8B1 HIS 71 H 0.08 0.57 -0.07 -0.55 8.41 8.45 1av8B1 HIS 71 HA -0.02 -0.07 0.30 -0.75 4.63 4.08 1av8B1 HIS 71 HB2 -0.08 -0.05 0.09 -0.04 3.26 3.19 1av8B1 HIS 71 HB3 -0.09 0.23 0.24 -0.04 3.20 3.53 1av8B1 HIS 71 HD2 -0.33 0.28 0.07 -0.04 6.97 6.95 1av8B1 HIS 71 HE1 -0.74 -0.08 -0.03 -0.04 7.75 6.87 1av8B1 ILE 72 H 0.00 0.65 -0.08 -0.55 8.25 8.26 1av8B1 ILE 72 HA -0.39 -0.01 0.40 -0.75 4.18 3.43 1av8B1 ILE 72 HB 0.14 0.10 0.16 -0.04 1.89 2.25 1av8B1 ILE 72 HG12 -0.50 -0.01 -0.02 -0.04 1.49 0.92 1av8B1 ILE 72 HG13 -0.08 0.24 0.11 -0.04 1.21 1.43 1av8B1 ILE 72 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.65 1av8B1 ILE 72 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 1av8B1 PHE 73 H 0.24 0.62 -0.14 -0.55 8.34 8.51 1av8B1 PHE 73 HA 0.04 -0.02 0.33 -0.75 4.62 4.21 1av8B1 PHE 73 HB2 -0.54 0.04 0.10 -0.04 3.15 2.70 1av8B1 PHE 73 HB3 -0.06 0.10 0.17 -0.04 3.06 3.23 1av8B1 PHE 73 HD2 -0.53 0.04 -0.16 -0.04 7.28 6.59 1av8B1 PHE 73 HE2 -0.25 -0.00 -0.07 -0.04 7.38 7.02 1av8B1 PHE 73 HZ -0.16 -0.06 -0.04 -0.04 7.32 7.02 1av8B1 ILE 74 H 0.21 0.85 0.07 -0.55 8.25 8.83 1av8B1 ILE 74 HA -0.02 -0.02 0.49 -0.75 4.18 3.87 1av8B1 ILE 74 HB 0.25 0.09 0.08 -0.04 1.89 2.26 1av8B1 ILE 74 HG12 0.04 -0.01 -0.02 -0.04 1.49 1.46 1av8B1 ILE 74 HG13 -0.02 -0.06 -0.02 -0.04 1.21 1.07 1av8B1 ILE 74 HG23 0.06 0.02 -0.07 -0.04 0.93 0.90 1av8B1 ILE 74 HD13 -0.10 -0.01 0.00 -0.04 0.88 0.73 1av8B1 SER 75 H -0.14 0.76 -0.07 -0.55 8.46 8.46 1av8B1 SER 75 HA 0.09 -0.04 0.36 -0.75 4.49 4.14 1av8B1 SER 75 HB2 -0.36 0.13 0.10 -0.04 3.95 3.77 1av8B1 SER 75 HB3 -0.05 -0.10 -0.03 -0.04 3.93 3.72 1av8B1 ASN 76 H -0.06 0.52 -0.23 -0.55 8.53 8.21 1av8B1 ASN 76 HA 0.32 -0.02 0.41 -0.75 4.76 4.72 1av8B1 ASN 76 HB2 -0.01 0.18 0.16 -0.04 2.88 3.18 1av8B1 ASN 76 HB3 -0.19 0.14 0.14 -0.04 2.79 2.84 1av8B1 ASN 76 HD21 -0.01 0.16 0.09 -0.04 7.03 7.23 1av8B1 ASN 76 HD22 -0.14 0.02 -0.06 -0.04 7.74 7.51 1av8B1 LEU 77 H -0.26 0.54 -0.13 -0.55 8.37 7.97 1av8B1 LEU 77 HA -0.30 -0.02 0.38 -0.75 4.35 3.66 1av8B1 LEU 77 HB2 -0.55 0.08 0.11 -0.04 1.64 1.24 1av8B1 LEU 77 HB3 -0.22 0.12 0.17 -0.04 1.64 1.66 1av8B1 LEU 77 HG -0.19 -0.03 -0.13 -0.04 1.64 1.25 1av8B1 LEU 77 HD13 -0.17 -0.02 0.03 -0.04 0.93 0.74 1av8B1 LEU 77 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.71 1av8B1 LYS 78 H -0.06 0.68 -0.08 -0.55 8.42 8.40 1av8B1 LYS 78 HA -0.09 -0.02 0.37 -0.75 4.32 3.82 1av8B1 LYS 78 HB2 0.07 0.13 0.15 -0.04 1.87 2.19 1av8B1 LYS 78 HB3 0.04 -0.04 -0.02 -0.04 1.79 1.72 1av8B1 LYS 78 HG2 -0.04 0.02 -0.03 -0.04 1.46 1.37 1av8B1 LYS 78 HG3 -0.09 -0.05 0.01 -0.04 1.46 1.29 1av8B1 LYS 78 HD2 -0.01 -0.09 -0.06 -0.04 1.69 1.48 1av8B1 LYS 78 HD3 0.03 0.09 -0.27 -0.04 1.68 1.48 1av8B1 LYS 78 HE2 0.10 -0.00 -0.07 -0.04 2.99 2.98 1av8B1 LYS 78 HE3 0.04 0.01 -0.08 -0.04 2.99 2.92 1av8B1 TYR 79 H 0.11 0.53 -0.24 -0.55 8.29 8.14 1av8B1 TYR 79 HA -0.24 0.00 0.37 -0.75 4.56 3.94 1av8B1 TYR 79 HB2 -0.23 0.08 0.13 -0.04 3.06 3.00 1av8B1 TYR 79 HB3 -0.23 0.13 0.19 -0.04 2.98 3.02 1av8B1 TYR 79 HD2 -0.46 -0.00 0.02 -0.04 7.15 6.67 1av8B1 TYR 79 HE2 -0.46 0.01 -0.04 -0.04 6.85 6.33 1av8B1 GLN 80 H -0.23 0.59 -0.03 -0.55 8.47 8.25 1av8B1 GLN 80 HA -0.60 -0.03 0.34 -0.75 4.36 3.32 1av8B1 GLN 80 HB2 -0.53 0.13 0.16 -0.04 2.15 1.87 1av8B1 GLN 80 HB3 -0.31 -0.05 -0.02 -0.04 2.02 1.60 1av8B1 GLN 80 HG2 -0.16 -0.05 0.02 -0.04 2.40 2.16 1av8B1 GLN 80 HG3 -0.21 0.16 0.09 -0.04 2.39 2.38 1av8B1 GLN 80 HE21 0.15 -0.02 -0.15 -0.04 6.97 6.91 1av8B1 GLN 80 HE22 0.23 -0.01 -0.11 -0.04 7.69 7.77 1av8B1 THR 81 H -0.40 0.65 -0.17 -0.55 8.28 7.82 1av8B1 THR 81 HA -0.04 -0.04 0.31 -0.75 4.39 3.87 1av8B1 THR 81 HB -0.07 0.18 0.14 -0.04 4.32 4.52 1av8B1 THR 81 HG23 0.23 -0.03 -0.08 -0.04 1.22 1.30 1av8B1 LEU 82 H -0.10 0.50 -0.27 -0.55 8.37 7.96 1av8B1 LEU 82 HA 0.01 -0.01 0.43 -0.75 4.35 4.04 1av8B1 LEU 82 HB2 -0.00 0.01 0.10 -0.04 1.64 1.71 1av8B1 LEU 82 HB3 -0.09 0.22 0.24 -0.04 1.64 1.98 1av8B1 LEU 82 HG -0.02 -0.11 -0.18 -0.04 1.64 1.29 1av8B1 LEU 82 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1av8B1 LEU 82 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 1av8B1 LEU 83 H -0.27 0.64 0.06 -0.55 8.37 8.25 1av8B1 LEU 83 HA -0.07 -0.01 0.41 -0.75 4.35 3.94 1av8B1 LEU 83 HB2 -0.37 0.09 0.13 -0.04 1.64 1.44 1av8B1 LEU 83 HB3 -0.04 -0.06 0.00 -0.04 1.64 1.51 1av8B1 LEU 83 HG -1.09 0.19 -0.01 -0.04 1.64 0.69 1av8B1 LEU 83 HD13 -1.34 -0.02 -0.11 -0.04 0.93 -0.58 1av8B1 LEU 83 HD23 -0.33 -0.02 -0.02 -0.04 0.89 0.48 1av8B1 ASP 84 H 0.22 0.69 -0.14 -0.55 8.40 8.62 1av8B1 ASP 84 HA 0.21 0.02 0.55 -0.75 4.63 4.66 1av8B1 ASP 84 HB2 0.57 0.14 0.01 -0.04 2.71 3.38 1av8B1 ASP 84 HB3 0.27 0.02 0.01 -0.04 2.70 2.95 1av8B1 SER 85 H 0.09 0.39 -0.35 -0.55 8.46 8.04 1av8B1 SER 85 HA 0.03 0.02 0.53 -0.75 4.49 4.32 1av8B1 SER 85 HB2 0.03 0.16 0.24 -0.04 3.95 4.34 1av8B1 SER 85 HB3 0.01 -0.09 0.05 -0.04 3.93 3.86 1av8B1 ILE 86 H 0.02 0.53 -0.06 -0.55 8.25 8.20 1av8B1 ILE 86 HA -0.06 -0.00 0.45 -0.75 4.18 3.82 1av8B1 ILE 86 HB 0.05 0.18 0.20 -0.04 1.89 2.27 1av8B1 ILE 86 HG12 0.00 -0.07 0.03 -0.04 1.49 1.41 1av8B1 ILE 86 HG13 0.01 0.17 0.09 -0.04 1.21 1.43 1av8B1 ILE 86 HG23 0.09 -0.03 -0.13 -0.04 0.93 0.83 1av8B1 ILE 86 HD13 0.03 -0.03 -0.01 -0.04 0.88 0.84 1av8B1 GLN 87 H 0.05 0.65 -0.01 -0.55 8.47 8.61 1av8B1 GLN 87 HA -0.10 -0.03 0.32 -0.75 4.36 3.79 1av8B1 GLN 87 HB2 0.11 0.02 0.13 -0.04 2.15 2.37 1av8B1 GLN 87 HB3 -0.02 -0.01 0.01 -0.04 2.02 1.96 1av8B1 GLN 87 HG2 0.19 0.08 0.03 -0.04 2.40 2.67 1av8B1 GLN 87 HG3 0.28 -0.04 -0.05 -0.04 2.39 2.54 1av8B1 GLN 87 HE21 0.51 -0.03 -0.02 -0.04 6.97 7.39 1av8B1 GLN 87 HE22 0.47 0.01 -0.02 -0.04 7.69 8.11 1av8B1 GLY 88 H -0.08 0.27 -0.77 -0.55 8.43 7.31 1av8B1 GLY 88 HA2 -0.19 0.09 0.49 -0.51 4.01 3.90 1av8B1 GLY 88 HA3 -0.11 0.04 0.30 -0.51 4.01 3.72 1av8B1 ARG 89 H -0.15 0.32 0.02 -0.55 8.46 8.09 1av8B1 ARG 89 HA -0.16 0.13 0.56 -0.75 4.34 4.11 1av8B1 ARG 89 HB2 -0.13 -0.05 0.06 -0.04 1.90 1.73 1av8B1 ARG 89 HB3 -0.11 0.01 0.09 -0.04 1.80 1.75 1av8B1 ARG 89 HG2 -0.16 0.16 0.22 -0.04 1.67 1.85 1av8B1 ARG 89 HG3 -0.20 -0.04 -0.10 -0.04 1.67 1.28 1av8B1 ARG 89 HD2 -0.09 -0.03 0.00 -0.04 3.22 3.06 1av8B1 ARG 89 HD3 -0.10 -0.04 -0.02 -0.04 3.22 3.03 1av8B1 SER 90 H -0.32 0.62 0.06 -0.55 8.46 8.27 1av8B1 SER 90 HA -0.44 -0.05 0.32 -0.75 4.49 3.56 1av8B1 SER 90 HB2 -0.77 0.10 0.01 -0.04 3.95 3.24 1av8B1 SER 90 HB3 -2.25 -0.09 -0.04 -0.04 3.93 1.51 1av8B1 PRO 91 HA -0.23 0.00 0.43 -0.51 4.44 4.13 1av8B1 PRO 91 HB2 -0.67 0.10 0.04 -0.04 2.28 1.71 1av8B1 PRO 91 HB3 -1.04 -0.03 0.09 -0.04 2.02 1.00 1av8B1 PRO 91 HG2 -1.30 0.16 0.05 -0.04 2.03 0.90 1av8B1 PRO 91 HG3 -0.93 -0.05 0.04 -0.04 2.03 1.04 1av8B1 PRO 91 HD2 -0.46 0.30 -0.28 -0.04 3.68 3.19 1av8B1 PRO 91 HD3 -0.43 0.03 0.04 -0.04 3.65 3.24 1av8B1 ASN 92 H -0.28 0.29 -0.42 -0.55 8.53 7.57 1av8B1 ASN 92 HA -0.13 -0.00 0.37 -0.75 4.76 4.25 1av8B1 ASN 92 HB2 -0.17 0.23 0.18 -0.04 2.88 3.07 1av8B1 ASN 92 HB3 -0.11 -0.02 -0.02 -0.04 2.79 2.59 1av8B1 ASN 92 HD21 -0.10 -0.01 0.04 -0.04 7.03 6.92 1av8B1 ASN 92 HD22 -0.12 0.04 0.05 -0.04 7.74 7.67 1av8B1 VAL 93 H -0.17 0.46 0.08 -0.55 8.24 8.06 1av8B1 VAL 93 HA -0.09 0.07 0.41 -0.75 4.13 3.77 1av8B1 VAL 93 HB -0.08 -0.01 -0.02 -0.04 2.12 1.96 1av8B1 VAL 93 HG13 -0.09 0.00 0.01 -0.04 0.97 0.84 1av8B1 VAL 93 HG23 -0.18 0.05 -0.05 -0.04 0.95 0.73 1av8B1 ALA 94 H -0.13 0.52 -0.16 -0.55 8.40 8.08 1av8B1 ALA 94 HA 0.01 0.14 0.59 -0.75 4.34 4.32 1av8B1 ALA 94 HB3 0.09 -0.01 0.00 -0.04 1.41 1.45 1av8B1 LEU 95 H -0.00 0.42 -0.00 -0.55 8.37 8.24 1av8B1 LEU 95 HA 0.11 0.15 0.75 -0.75 4.35 4.61 1av8B1 LEU 95 HB2 0.09 0.16 0.10 -0.04 1.64 1.95 1av8B1 LEU 95 HB3 0.29 -0.09 0.00 -0.04 1.64 1.79 1av8B1 LEU 95 HG 0.11 0.01 0.05 -0.04 1.64 1.77 1av8B1 LEU 95 HD13 0.30 -0.02 -0.01 -0.04 0.93 1.16 1av8B1 LEU 95 HD23 0.14 0.00 -0.18 -0.04 0.89 0.81 1av8B1 LEU 96 H -0.02 0.35 0.05 -0.55 8.37 8.21 1av8B1 LEU 96 HA 0.02 -0.08 0.45 -0.75 4.35 3.98 1av8B1 LEU 96 HB2 -0.05 0.29 0.30 -0.04 1.64 2.13 1av8B1 LEU 96 HB3 -0.05 0.05 0.05 -0.04 1.64 1.65 1av8B1 LEU 96 HG 0.01 -0.02 0.02 -0.04 1.64 1.61 1av8B1 LEU 96 HD13 -0.00 -0.03 0.06 -0.04 0.93 0.91 1av8B1 LEU 96 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 1av8B1 PRO 97 HA -0.26 0.06 0.33 -0.51 4.44 4.06 1av8B1 PRO 97 HB2 0.05 0.04 -0.10 -0.04 2.28 2.23 1av8B1 PRO 97 HB3 -0.24 -0.02 0.06 -0.04 2.02 1.79 1av8B1 PRO 97 HG2 -0.08 0.17 0.02 -0.04 2.03 2.09 1av8B1 PRO 97 HG3 -0.24 -0.05 -0.01 -0.04 2.03 1.68 1av8B1 PRO 97 HD2 -0.02 0.15 -0.58 -0.04 3.68 3.19 1av8B1 PRO 97 HD3 -0.07 0.19 -0.06 -0.04 3.65 3.67 1av8B1 LEU 98 H 0.08 0.43 -0.67 -0.55 8.37 7.67 1av8B1 LEU 98 HA 0.19 0.24 0.99 -0.75 4.35 5.03 1av8B1 LEU 98 HB2 0.12 0.05 -0.00 -0.04 1.64 1.77 1av8B1 LEU 98 HB3 -0.41 -0.21 0.12 -0.04 1.64 1.10 1av8B1 LEU 98 HG 0.04 0.07 -0.24 -0.04 1.64 1.46 1av8B1 LEU 98 HD13 -0.14 -0.03 -0.02 -0.04 0.93 0.70 1av8B1 LEU 98 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 1av8B1 ILE 99 H 0.06 0.31 0.10 -0.55 8.25 8.17 1av8B1 ILE 99 HA -0.26 0.18 0.69 -0.75 4.18 4.03 1av8B1 ILE 99 HB -0.02 0.08 0.16 -0.04 1.89 2.06 1av8B1 ILE 99 HG12 -0.36 -0.05 -0.04 -0.04 1.49 1.00 1av8B1 ILE 99 HG13 0.03 0.31 -0.00 -0.04 1.21 1.50 1av8B1 ILE 99 HG23 -0.15 -0.05 0.05 -0.04 0.93 0.74 1av8B1 ILE 99 HD13 0.00 -0.04 -0.21 -0.04 0.88 0.59 1av8B1 SER 100 H -0.14 0.42 0.31 -0.55 8.46 8.49 1av8B1 SER 100 HA 0.00 0.26 0.76 -0.75 4.49 4.76 1av8B1 SER 100 HB2 0.02 0.55 -0.11 -0.04 3.95 4.37 1av8B1 SER 100 HB3 0.04 -0.08 0.03 -0.04 3.93 3.88 1av8B1 ILE 101 H -0.09 0.07 0.18 -0.55 8.25 7.86 1av8B1 ILE 101 HA -0.04 0.30 0.92 -0.75 4.18 4.61 1av8B1 ILE 101 HB -0.00 -0.16 0.10 -0.04 1.89 1.79 1av8B1 ILE 101 HG12 -0.09 0.12 0.13 -0.04 1.49 1.62 1av8B1 ILE 101 HG13 -0.07 -0.30 0.12 -0.04 1.21 0.92 1av8B1 ILE 101 HG23 -0.01 0.10 -0.19 -0.04 0.93 0.80 1av8B1 ILE 101 HD13 0.12 0.01 0.02 -0.04 0.88 0.99 1av8B1 PRO 102 HA -0.04 0.11 0.48 -0.51 4.44 4.48 1av8B1 PRO 102 HB2 -0.27 0.14 0.13 -0.04 2.28 2.25 1av8B1 PRO 102 HB3 -0.16 0.14 0.26 -0.04 2.02 2.22 1av8B1 PRO 102 HG2 -0.07 -0.13 0.23 -0.04 2.03 2.03 1av8B1 PRO 102 HG3 -0.11 0.07 0.21 -0.04 2.03 2.15 1av8B1 PRO 102 HD2 -0.04 0.11 0.30 -0.04 3.68 4.01 1av8B1 PRO 102 HD3 -0.07 0.23 0.22 -0.04 3.65 3.99 1av8B1 GLU 103 H 0.03 0.14 -0.03 -0.55 8.60 8.20 1av8B1 GLU 103 HA 0.24 0.10 0.29 -0.75 4.29 4.17 1av8B1 GLU 103 HB2 0.26 0.01 -0.07 -0.04 2.09 2.25 1av8B1 GLU 103 HB3 0.20 0.04 0.04 -0.04 1.99 2.22 1av8B1 GLU 103 HG2 0.07 0.15 0.15 -0.04 2.34 2.67 1av8B1 GLU 103 HG3 0.06 -0.08 0.08 -0.04 2.34 2.36 1av8B1 LEU 104 H -0.03 0.12 -0.27 -0.55 8.37 7.64 1av8B1 LEU 104 HA -0.24 0.05 0.51 -0.75 4.35 3.91 1av8B1 LEU 104 HB2 -0.42 -0.06 0.12 -0.04 1.64 1.23 1av8B1 LEU 104 HB3 -0.22 0.09 0.17 -0.04 1.64 1.63 1av8B1 LEU 104 HG -0.23 0.05 -0.14 -0.04 1.64 1.28 1av8B1 LEU 104 HD13 -0.54 -0.01 0.04 -0.04 0.93 0.37 1av8B1 LEU 104 HD23 -0.65 0.03 0.01 -0.04 0.89 0.24 1av8B1 GLU 105 H -0.02 0.46 -0.00 -0.55 8.60 8.49 1av8B1 GLU 105 HA 0.01 0.04 0.39 -0.75 4.29 3.97 1av8B1 GLU 105 HB2 -0.00 0.02 0.08 -0.04 2.09 2.15 1av8B1 GLU 105 HB3 0.03 0.07 0.20 -0.04 1.99 2.25 1av8B1 GLU 105 HG2 0.04 -0.03 -0.21 -0.04 2.34 2.09 1av8B1 GLU 105 HG3 0.03 0.02 0.03 -0.04 2.34 2.37 1av8B1 THR 106 H 0.14 0.60 -0.07 -0.55 8.28 8.40 1av8B1 THR 106 HA 0.10 0.04 0.37 -0.75 4.39 4.15 1av8B1 THR 106 HB 0.33 0.04 0.04 -0.04 4.32 4.68 1av8B1 THR 106 HG23 0.07 -0.01 -0.09 -0.04 1.22 1.15 1av8B1 TRP 107 H 0.31 0.46 -0.21 -0.55 7.97 7.97 1av8B1 TRP 107 HA 0.13 -0.01 0.37 -0.75 4.62 4.35 1av8B1 TRP 107 HB2 0.16 0.02 0.16 -0.04 3.23 3.53 1av8B1 TRP 107 HB3 0.01 0.07 0.24 -0.04 3.23 3.50 1av8B1 TRP 107 HD1 0.06 0.00 -0.07 -0.04 7.22 7.17 1av8B1 TRP 107 HE1 -0.32 0.01 -0.05 -0.04 10.20 9.80 1av8B1 TRP 107 HE3 0.13 -0.00 -0.06 -0.04 7.59 7.62 1av8B1 TRP 107 HZ2 -0.26 0.04 -0.15 -0.04 7.44 7.04 1av8B1 TRP 107 HZ3 0.13 0.10 -0.26 -0.04 7.13 7.06 1av8B1 TRP 107 HH2 0.21 0.04 -0.12 -0.04 7.19 7.28 1av8B1 VAL 108 H 0.08 0.74 -0.06 -0.55 8.24 8.45 1av8B1 VAL 108 HA -0.01 -0.03 0.34 -0.75 4.13 3.68 1av8B1 VAL 108 HB 0.01 0.15 0.13 -0.04 2.12 2.37 1av8B1 VAL 108 HG13 -0.10 -0.02 -0.20 -0.04 0.97 0.61 1av8B1 VAL 108 HG23 0.21 0.01 -0.01 -0.04 0.95 1.12 1av8B1 GLU 109 H -0.04 0.52 -0.18 -0.55 8.60 8.36 1av8B1 GLU 109 HA -0.11 0.01 0.39 -0.75 4.29 3.82 1av8B1 GLU 109 HB2 -0.02 0.08 0.13 -0.04 2.09 2.25 1av8B1 GLU 109 HB3 -0.04 -0.05 0.05 -0.04 1.99 1.90 1av8B1 GLU 109 HG2 -0.04 -0.06 0.02 -0.04 2.34 2.22 1av8B1 GLU 109 HG3 -0.00 0.33 0.05 -0.04 2.34 2.68 1av8B1 THR 110 H -0.09 0.63 -0.07 -0.55 8.28 8.20 1av8B1 THR 110 HA 0.04 0.00 0.43 -0.75 4.39 4.11 1av8B1 THR 110 HB -0.08 0.06 0.13 -0.04 4.32 4.39 1av8B1 THR 110 HG23 0.19 -0.01 -0.06 -0.04 1.22 1.29 1av8B1 TRP 111 H -0.55 0.74 -0.05 -0.55 7.97 7.56 1av8B1 TRP 111 HA -0.67 -0.01 0.43 -0.75 4.62 3.61 1av8B1 TRP 111 HB2 -1.98 -0.04 0.07 -0.04 3.23 1.23 1av8B1 TRP 111 HB3 -0.87 0.14 0.21 -0.04 3.23 2.67 1av8B1 TRP 111 HD1 -1.32 -0.04 -0.01 -0.04 7.22 5.81 1av8B1 TRP 111 HE1 -0.22 -0.04 -0.05 -0.04 10.20 9.86 1av8B1 TRP 111 HE3 -0.28 -0.01 -0.02 -0.04 7.59 7.23 1av8B1 TRP 111 HZ2 0.10 -0.02 -0.05 -0.04 7.44 7.43 1av8B1 TRP 111 HZ3 0.12 -0.02 -0.03 -0.04 7.13 7.15 1av8B1 TRP 111 HH2 0.13 -0.03 -0.04 -0.04 7.19 7.21 1av8B1 ALA 112 H -0.35 0.67 -0.02 -0.55 8.40 8.15 1av8B1 ALA 112 HA -0.55 0.11 0.42 -0.75 4.34 3.57 1av8B1 ALA 112 HB3 -0.30 0.05 0.17 -0.04 1.41 1.29 1av8B1 PHE 113 H -0.00 0.50 -0.24 -0.55 8.34 8.04 1av8B1 PHE 113 HA -0.13 -0.02 0.42 -0.75 4.62 4.14 1av8B1 PHE 113 HB2 -0.09 0.01 0.14 -0.04 3.15 3.16 1av8B1 PHE 113 HB3 -0.08 0.14 0.21 -0.04 3.06 3.28 1av8B1 PHE 113 HD2 -0.02 0.04 -0.00 -0.04 7.28 7.25 1av8B1 PHE 113 HE2 0.10 -0.00 -0.02 -0.04 7.38 7.41 1av8B1 PHE 113 HZ 0.18 -0.01 -0.02 -0.04 7.32 7.43 1av8B1 SER 114 H -0.05 0.61 -0.05 -0.55 8.46 8.42 1av8B1 SER 114 HA -0.50 -0.01 0.49 -0.75 4.49 3.72 1av8B1 SER 114 HB2 0.04 -0.06 0.07 -0.04 3.95 3.96 1av8B1 SER 114 HB3 0.14 0.04 0.13 -0.04 3.93 4.19 1av8B1 GLU 115 H -0.27 0.52 -0.32 -0.55 8.60 7.99 1av8B1 GLU 115 HA -0.43 -0.04 0.44 -0.75 4.29 3.51 1av8B1 GLU 115 HB2 -0.23 0.32 0.07 -0.04 2.09 2.21 1av8B1 GLU 115 HB3 -0.09 -0.10 -0.11 -0.04 1.99 1.65 1av8B1 GLU 115 HG2 -0.21 0.24 0.04 -0.04 2.34 2.37 1av8B1 GLU 115 HG3 -0.33 0.15 -0.09 -0.04 2.34 2.02 1av8B1 THR 116 H -0.32 0.48 -0.15 -0.55 8.28 7.75 1av8B1 THR 116 HA -0.14 0.01 0.46 -0.75 4.39 3.96 1av8B1 THR 116 HB -0.14 -0.10 0.09 -0.04 4.32 4.14 1av8B1 THR 116 HG23 -0.11 0.05 0.08 -0.04 1.22 1.19 1av8B1 ILE 117 H -0.54 0.41 -0.18 -0.55 8.25 7.40 1av8B1 ILE 117 HA -0.40 -0.03 0.42 -0.75 4.18 3.42 1av8B1 ILE 117 HB -0.61 0.25 0.17 -0.04 1.89 1.66 1av8B1 ILE 117 HG12 -0.96 0.11 0.12 -0.04 1.49 0.72 1av8B1 ILE 117 HG13 -0.69 0.02 0.09 -0.04 1.21 0.59 1av8B1 ILE 117 HG23 -1.20 -0.01 0.02 -0.04 0.93 -0.31 1av8B1 ILE 117 HD13 -0.35 -0.01 0.06 -0.04 0.88 0.54 1av8B1 HIS 118 H -0.27 0.40 -0.35 -0.55 8.41 7.64 1av8B1 HIS 118 HA -0.20 -0.00 0.46 -0.75 4.63 4.13 1av8B1 HIS 118 HB2 -0.05 0.26 0.24 -0.04 3.26 3.68 1av8B1 HIS 118 HB3 -0.14 -0.10 0.01 -0.04 3.20 2.93 1av8B1 HIS 118 HD2 0.08 -0.07 -0.12 -0.04 6.97 6.80 1av8B1 HIS 118 HE1 0.10 -0.03 -0.06 -0.04 7.75 7.72 1av8B1 SER 119 H -0.04 0.64 -0.01 -0.55 8.46 8.51 1av8B1 SER 119 HA 0.22 -0.03 0.32 -0.75 4.49 4.25 1av8B1 SER 119 HB2 -0.02 0.12 0.17 -0.04 3.95 4.18 1av8B1 SER 119 HB3 0.08 -0.07 0.04 -0.04 3.93 3.94 1av8B1 ARG 120 H -0.12 0.60 -0.28 -0.55 8.46 8.11 1av8B1 ARG 120 HA 0.00 -0.02 0.39 -0.75 4.34 3.96 1av8B1 ARG 120 HB2 -0.17 0.16 0.17 -0.04 1.90 2.02 1av8B1 ARG 120 HB3 -0.08 -0.11 0.05 -0.04 1.80 1.62 1av8B1 ARG 120 HG2 -0.06 -0.07 0.03 -0.04 1.67 1.53 1av8B1 ARG 120 HG3 -0.11 0.32 0.07 -0.04 1.67 1.91 1av8B1 ARG 120 HD2 -0.08 -0.01 -0.03 -0.04 3.22 3.06 1av8B1 ARG 120 HD3 -0.16 0.01 -0.00 -0.04 3.22 3.03 1av8B1 SER 121 H -0.14 0.57 -0.16 -0.55 8.46 8.19 1av8B1 SER 121 HA 0.13 -0.05 0.46 -0.75 4.49 4.28 1av8B1 SER 121 HB2 0.21 -0.09 0.07 -0.04 3.95 4.09 1av8B1 SER 121 HB3 0.15 0.02 0.14 -0.04 3.93 4.20 1av8B1 TYR 122 H -0.16 0.50 -0.26 -0.55 8.29 7.82 1av8B1 TYR 122 HA 0.07 -0.02 0.37 -0.75 4.56 4.23 1av8B1 TYR 122 HB2 0.13 0.19 0.14 -0.04 3.06 3.47 1av8B1 TYR 122 HB3 0.07 -0.07 0.02 -0.04 2.98 2.95 1av8B1 TYR 122 HD2 0.09 -0.02 -0.09 -0.04 7.15 7.09 1av8B1 TYR 122 HE2 0.15 -0.01 -0.17 -0.04 6.85 6.78 1av8B1 THR 123 H 0.22 0.51 -0.12 -0.55 8.28 8.35 1av8B1 THR 123 HA 0.40 -0.04 0.42 -0.75 4.39 4.42 1av8B1 THR 123 HB 0.14 0.18 0.20 -0.04 4.32 4.80 1av8B1 THR 123 HG23 0.16 -0.02 -0.14 -0.04 1.22 1.17 1av8B1 HIS 124 H 0.21 0.66 -0.08 -0.55 8.41 8.65 1av8B1 HIS 124 HA 0.06 -0.03 0.29 -0.75 4.63 4.20 1av8B1 HIS 124 HB2 0.04 -0.01 0.06 -0.04 3.26 3.31 1av8B1 HIS 124 HB3 0.06 0.15 0.14 -0.04 3.20 3.51 1av8B1 HIS 124 HD2 0.08 -0.03 -0.13 -0.04 6.97 6.85 1av8B1 HIS 124 HE1 0.03 -0.05 0.02 -0.04 7.75 7.72 1av8B1 ILE 125 H 0.11 0.44 -0.43 -0.55 8.25 7.82 1av8B1 ILE 125 HA -0.15 0.03 0.46 -0.75 4.18 3.77 1av8B1 ILE 125 HB 0.09 0.08 0.16 -0.04 1.89 2.17 1av8B1 ILE 125 HG12 0.02 -0.12 -0.07 -0.04 1.49 1.28 1av8B1 ILE 125 HG13 0.09 0.22 0.01 -0.04 1.21 1.49 1av8B1 ILE 125 HG23 0.05 -0.04 -0.13 -0.04 0.93 0.76 1av8B1 ILE 125 HD13 0.17 -0.03 -0.08 -0.04 0.88 0.90 1av8B1 ILE 126 H 0.02 0.65 0.11 -0.55 8.25 8.48 1av8B1 ILE 126 HA -0.12 -0.05 0.35 -0.75 4.18 3.60 1av8B1 ILE 126 HB -0.05 0.09 0.20 -0.04 1.89 2.10 1av8B1 ILE 126 HG12 -0.21 -0.09 0.03 -0.04 1.49 1.18 1av8B1 ILE 126 HG13 -0.06 0.18 0.15 -0.04 1.21 1.44 1av8B1 ILE 126 HG23 -0.35 -0.03 -0.08 -0.04 0.93 0.42 1av8B1 ILE 126 HD13 -0.43 -0.03 -0.11 -0.04 0.88 0.26 1av8B1 ARG 127 H 0.05 0.76 -0.16 -0.55 8.46 8.55 1av8B1 ARG 127 HA 0.04 -0.06 0.35 -0.75 4.34 3.92 1av8B1 ARG 127 HB2 0.11 0.27 0.04 -0.04 1.90 2.28 1av8B1 ARG 127 HB3 0.06 0.07 -0.04 -0.04 1.80 1.85 1av8B1 ARG 127 HG2 0.06 0.00 0.00 -0.04 1.67 1.70 1av8B1 ARG 127 HG3 0.10 -0.09 0.02 -0.04 1.67 1.66 1av8B1 ARG 127 HD2 0.07 -0.04 -0.03 -0.04 3.22 3.17 1av8B1 ARG 127 HD3 0.11 -0.03 -0.10 -0.04 3.22 3.16 1av8B1 ASN 128 H -0.06 0.36 -0.35 -0.55 8.53 7.93 1av8B1 ASN 128 HA -0.03 0.14 0.69 -0.75 4.76 4.82 1av8B1 ASN 128 HB2 -0.15 0.10 0.14 -0.04 2.88 2.93 1av8B1 ASN 128 HB3 -0.08 -0.08 0.15 -0.04 2.79 2.75 1av8B1 ASN 128 HD21 0.04 -0.02 -0.01 -0.04 7.03 6.99 1av8B1 ASN 128 HD22 -0.03 -0.11 -0.03 -0.04 7.74 7.53 1av8B1 ILE 129 H -0.10 0.25 -0.18 -0.55 8.25 7.67 1av8B1 ILE 129 HA -0.08 0.18 1.11 -0.75 4.18 4.64 1av8B1 ILE 129 HB -0.34 -0.05 0.03 -0.04 1.89 1.49 1av8B1 ILE 129 HG12 -0.20 0.18 -0.08 -0.04 1.49 1.35 1av8B1 ILE 129 HG13 -0.38 0.04 -0.21 -0.04 1.21 0.62 1av8B1 ILE 129 HG23 -0.15 -0.01 -0.27 -0.04 0.93 0.46 1av8B1 ILE 129 HD13 -0.56 -0.04 -0.12 -0.04 0.88 0.12 1av8B1 VAL 130 H -0.10 0.40 0.14 -0.55 8.24 8.12 1av8B1 VAL 130 HA -0.02 0.13 0.79 -0.75 4.13 4.28 1av8B1 VAL 130 HB -0.09 0.17 0.02 -0.04 2.12 2.18 1av8B1 VAL 130 HG13 -0.01 -0.05 -0.14 -0.04 0.97 0.73 1av8B1 VAL 130 HG23 -0.19 -0.01 -0.06 -0.04 0.95 0.65 1av8B1 ASN 131 H 0.02 0.04 0.11 -0.55 8.53 8.16 1av8B1 ASN 131 HA 0.01 0.21 0.71 -0.75 4.76 4.94 1av8B1 ASN 131 HB2 0.02 -0.10 0.14 -0.04 2.88 2.90 1av8B1 ASN 131 HB3 0.02 0.02 0.05 -0.04 2.79 2.84 1av8B1 ASN 131 HD21 0.05 0.09 0.03 -0.04 7.03 7.15 1av8B1 ASN 131 HD22 0.04 -0.08 0.09 -0.04 7.74 7.75 1av8B1 ASP 132 H 0.02 0.06 0.04 -0.55 8.40 7.97 1av8B1 ASP 132 HA 0.03 0.37 1.05 -0.75 4.63 5.34 1av8B1 ASP 132 HB2 0.03 0.11 0.02 -0.04 2.71 2.82 1av8B1 ASP 132 HB3 0.03 -0.03 0.20 -0.04 2.70 2.85 1av8B1 PRO 133 HA -0.03 0.05 0.33 -0.51 4.44 4.28 1av8B1 PRO 133 HB2 0.21 0.01 0.00 -0.04 2.28 2.46 1av8B1 PRO 133 HB3 0.23 0.03 -0.02 -0.04 2.02 2.22 1av8B1 PRO 133 HG2 0.09 0.08 0.02 -0.04 2.03 2.18 1av8B1 PRO 133 HG3 0.04 0.17 -0.12 -0.04 2.03 2.08 1av8B1 PRO 133 HD2 0.06 0.08 0.16 -0.04 3.68 3.94 1av8B1 PRO 133 HD3 0.03 0.43 -0.39 -0.04 3.65 3.68 1av8B1 SER 134 H 0.10 0.14 -0.36 -0.55 8.46 7.80 1av8B1 SER 134 HA 0.24 0.07 0.26 -0.75 4.49 4.30 1av8B1 SER 134 HB2 0.08 0.02 0.06 -0.04 3.95 4.07 1av8B1 SER 134 HB3 0.07 0.04 -0.03 -0.04 3.93 3.96 1av8B1 VAL 135 H 0.05 0.35 -0.27 -0.55 8.24 7.82 1av8B1 VAL 135 HA 0.04 0.03 0.29 -0.75 4.13 3.74 1av8B1 VAL 135 HB 0.02 0.00 0.12 -0.04 2.12 2.22 1av8B1 VAL 135 HG13 0.03 -0.00 -0.07 -0.04 0.97 0.89 1av8B1 VAL 135 HG23 0.03 0.01 0.11 -0.04 0.95 1.06 1av8B1 VAL 136 H -0.03 0.21 -0.12 -0.55 8.24 7.75 1av8B1 VAL 136 HA -0.04 0.03 0.42 -0.75 4.13 3.78 1av8B1 VAL 136 HB -0.32 0.12 0.17 -0.04 2.12 2.05 1av8B1 VAL 136 HG13 -0.28 0.00 -0.11 -0.04 0.97 0.54 1av8B1 VAL 136 HG23 -0.10 0.00 0.03 -0.04 0.95 0.85 1av8B1 PHE 137 H -0.08 0.52 -0.03 -0.55 8.34 8.20 1av8B1 PHE 137 HA 0.02 0.02 0.31 -0.75 4.62 4.21 1av8B1 PHE 137 HB2 0.02 0.04 0.05 -0.04 3.15 3.21 1av8B1 PHE 137 HB3 0.01 -0.00 -0.06 -0.04 3.06 2.97 1av8B1 PHE 137 HD2 0.02 -0.01 -0.14 -0.04 7.28 7.11 1av8B1 PHE 137 HE2 0.04 0.00 -0.06 -0.04 7.38 7.32 1av8B1 PHE 137 HZ 0.05 -0.02 -0.03 -0.04 7.32 7.28 1av8B1 ASP 138 H 0.13 0.61 -0.24 -0.55 8.40 8.36 1av8B1 ASP 138 HA 0.09 0.03 0.49 -0.75 4.63 4.49 1av8B1 ASP 138 HB2 0.06 0.14 0.17 -0.04 2.71 3.04 1av8B1 ASP 138 HB3 0.05 -0.07 0.04 -0.04 2.70 2.68 1av8B1 ASP 139 H 0.05 0.52 -0.06 -0.55 8.40 8.37 1av8B1 ASP 139 HA 0.05 -0.08 0.39 -0.75 4.63 4.23 1av8B1 ASP 139 HB2 0.05 0.10 0.18 -0.04 2.71 2.99 1av8B1 ASP 139 HB3 0.05 0.13 0.12 -0.04 2.70 2.95 1av8B1 ILE 140 H 0.07 0.35 -0.45 -0.55 8.25 7.67 1av8B1 ILE 140 HA 0.05 -0.02 0.32 -0.75 4.18 3.78 1av8B1 ILE 140 HB 0.10 0.19 0.08 -0.04 1.89 2.23 1av8B1 ILE 140 HG12 0.02 -0.08 0.02 -0.04 1.49 1.40 1av8B1 ILE 140 HG13 0.03 0.19 0.02 -0.04 1.21 1.41 1av8B1 ILE 140 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.84 1av8B1 ILE 140 HD13 0.06 -0.02 -0.02 -0.04 0.88 0.87 1av8B1 VAL 141 H 0.05 0.36 -0.24 -0.55 8.24 7.86 1av8B1 VAL 141 HA 0.02 0.11 0.61 -0.75 4.13 4.12 1av8B1 VAL 141 HB 0.03 0.04 0.03 -0.04 2.12 2.19 1av8B1 VAL 141 HG13 0.02 -0.02 -0.00 -0.04 0.97 0.92 1av8B1 VAL 141 HG23 0.04 0.02 -0.00 -0.04 0.95 0.96 1av8B1 THR 142 H 0.04 0.21 -0.08 -0.55 8.28 7.89 1av8B1 THR 142 HA 0.02 0.07 0.51 -0.75 4.39 4.23 1av8B1 THR 142 HB 0.04 -0.06 0.20 -0.04 4.32 4.45 1av8B1 THR 142 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.06 1av8B1 ASN 143 H 0.04 0.36 0.16 -0.55 8.53 8.54 1av8B1 ASN 143 HA 0.03 -0.09 0.41 -0.75 4.76 4.36 1av8B1 ASN 143 HB2 0.07 0.10 0.17 -0.04 2.88 3.18 1av8B1 ASN 143 HB3 0.04 0.07 0.13 -0.04 2.79 2.99 1av8B1 ASN 143 HD21 0.24 0.02 -0.00 -0.04 7.03 7.24 1av8B1 ASN 143 HD22 0.15 0.06 0.01 -0.04 7.74 7.92 1av8B1 GLU 144 H 0.01 0.12 0.20 -0.55 8.60 8.38 1av8B1 GLU 144 HA -0.01 0.15 0.37 -0.75 4.29 4.05 1av8B1 GLU 144 HB2 -0.01 0.02 -0.00 -0.04 2.09 2.05 1av8B1 GLU 144 HB3 -0.00 0.07 0.14 -0.04 1.99 2.16 1av8B1 GLU 144 HG2 -0.01 -0.10 0.08 -0.04 2.34 2.27 1av8B1 GLU 144 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 1av8B1 GLN 145 H -0.08 0.04 -0.27 -0.55 8.47 7.61 1av8B1 GLN 145 HA -0.09 0.10 0.47 -0.75 4.36 4.08 1av8B1 GLN 145 HB2 -0.38 -0.05 0.06 -0.04 2.15 1.73 1av8B1 GLN 145 HB3 -0.28 0.06 -0.05 -0.04 2.02 1.71 1av8B1 GLN 145 HG2 -0.23 -0.06 0.02 -0.04 2.40 2.09 1av8B1 GLN 145 HG3 -1.14 0.04 0.01 -0.04 2.39 1.26 1av8B1 GLN 145 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 1av8B1 GLN 145 HE22 -0.05 -0.03 -0.04 -0.04 7.69 7.53 1av8B1 ILE 146 H -0.03 0.15 -0.15 -0.55 8.25 7.67 1av8B1 ILE 146 HA -0.28 0.04 0.44 -0.75 4.18 3.63 1av8B1 ILE 146 HB 0.00 0.20 0.11 -0.04 1.89 2.16 1av8B1 ILE 146 HG12 -0.07 -0.01 -0.02 -0.04 1.49 1.36 1av8B1 ILE 146 HG13 0.12 -0.14 0.00 -0.04 1.21 1.16 1av8B1 ILE 146 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.82 1av8B1 ILE 146 HD13 0.12 0.02 -0.07 -0.04 0.88 0.91 1av8B1 GLN 147 H -0.03 0.61 -0.12 -0.55 8.47 8.39 1av8B1 GLN 147 HA -0.02 -0.01 0.29 -0.75 4.36 3.88 1av8B1 GLN 147 HB2 -0.02 0.02 0.06 -0.04 2.15 2.18 1av8B1 GLN 147 HB3 -0.01 -0.08 -0.01 -0.04 2.02 1.87 1av8B1 GLN 147 HG2 0.00 0.14 -0.42 -0.04 2.40 2.08 1av8B1 GLN 147 HG3 0.00 0.00 -0.04 -0.04 2.39 2.31 1av8B1 GLN 147 HE21 0.00 -0.09 0.03 -0.04 6.97 6.88 1av8B1 GLN 147 HE22 0.00 -0.07 0.04 -0.04 7.69 7.62 1av8B1 LYS 148 H -0.05 0.41 -0.33 -0.55 8.42 7.90 1av8B1 LYS 148 HA -0.02 -0.01 0.40 -0.75 4.32 3.93 1av8B1 LYS 148 HB2 -0.04 0.15 0.14 -0.04 1.87 2.07 1av8B1 LYS 148 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.72 1av8B1 LYS 148 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.40 1av8B1 LYS 148 HG3 -0.02 0.01 0.07 -0.04 1.46 1.48 1av8B1 LYS 148 HD2 -0.03 0.04 0.01 -0.04 1.69 1.67 1av8B1 LYS 148 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1av8B1 LYS 148 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 1av8B1 LYS 148 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1av8B1 ARG 149 H -0.09 0.37 -0.29 -0.55 8.46 7.90 1av8B1 ARG 149 HA -0.04 0.10 0.68 -0.75 4.34 4.33 1av8B1 ARG 149 HB2 -0.15 0.10 0.11 -0.04 1.90 1.92 1av8B1 ARG 149 HB3 -0.05 -0.09 0.07 -0.04 1.80 1.70 1av8B1 ARG 149 HG2 -0.18 -0.07 -0.03 -0.04 1.67 1.36 1av8B1 ARG 149 HG3 -0.13 -0.05 -0.12 -0.04 1.67 1.33 1av8B1 ARG 149 HD2 -0.28 -0.02 -0.01 -0.04 3.22 2.87 1av8B1 ARG 149 HD3 -0.52 0.11 0.09 -0.04 3.22 2.87 1av8B1 ALA 150 H -0.03 0.31 -0.11 -0.55 8.40 8.03 1av8B1 ALA 150 HA 0.01 -0.04 0.39 -0.75 4.34 3.95 1av8B1 ALA 150 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1av8B1 GLU 151 H -0.01 0.49 0.06 -0.55 8.60 8.60 1av8B1 GLU 151 HA 0.00 -0.10 0.54 -0.75 4.29 3.98 1av8B1 GLU 151 HB2 -0.01 -0.06 0.09 -0.04 2.09 2.07 1av8B1 GLU 151 HB3 -0.01 0.09 0.12 -0.04 1.99 2.15 1av8B1 GLU 151 HG2 -0.02 0.01 -0.34 -0.04 2.34 1.95 1av8B1 GLU 151 HG3 -0.02 -0.04 -0.03 -0.04 2.34 2.21 1av8B1 GLY 152 H -0.02 -0.07 0.01 -0.55 8.43 7.80 1av8B1 GLY 152 HA2 -0.06 -0.01 0.36 -0.51 4.01 3.79 1av8B1 GLY 152 HA3 0.01 0.39 0.87 -0.51 4.01 4.77 1av8B1 ILE 153 H 0.04 0.61 -0.46 -0.55 8.25 7.88 1av8B1 ILE 153 HA 0.11 0.06 0.42 -0.75 4.18 4.02 1av8B1 ILE 153 HB 0.05 0.12 0.16 -0.04 1.89 2.18 1av8B1 ILE 153 HG12 0.00 -0.09 0.03 -0.04 1.49 1.39 1av8B1 ILE 153 HG13 0.02 0.20 0.11 -0.04 1.21 1.50 1av8B1 ILE 153 HG23 0.05 -0.02 -0.06 -0.04 0.93 0.86 1av8B1 ILE 153 HD13 -0.02 -0.03 0.01 -0.04 0.88 0.80 1av8B1 SER 154 H 0.06 0.58 0.12 -0.55 8.46 8.67 1av8B1 SER 154 HA 0.24 0.10 0.46 -0.75 4.49 4.53 1av8B1 SER 154 HB2 0.06 -0.02 0.05 -0.04 3.95 4.00 1av8B1 SER 154 HB3 0.07 0.09 0.08 -0.04 3.93 4.12 1av8B1 SER 155 H 0.01 -0.03 -0.50 -0.55 8.46 7.39 1av8B1 SER 155 HA -0.02 0.07 0.41 -0.75 4.49 4.19 1av8B1 SER 155 HB2 -0.26 0.23 0.11 -0.04 3.95 4.00 1av8B1 SER 155 HB3 -0.17 0.05 0.04 -0.04 3.93 3.81 1av8B1 TYR 156 H 0.01 0.42 -0.16 -0.55 8.29 8.01 1av8B1 TYR 156 HA -0.03 0.01 0.30 -0.75 4.56 4.09 1av8B1 TYR 156 HB2 -0.19 0.15 0.10 -0.04 3.06 3.08 1av8B1 TYR 156 HB3 -0.14 -0.04 0.02 -0.04 2.98 2.78 1av8B1 TYR 156 HD2 -0.06 0.08 0.06 -0.04 7.15 7.18 1av8B1 TYR 156 HE2 -0.04 -0.01 -0.02 -0.04 6.85 6.74 1av8B1 TYR 157 H 0.15 0.20 -0.50 -0.55 8.29 7.58 1av8B1 TYR 157 HA 0.04 0.09 0.53 -0.75 4.56 4.46 1av8B1 TYR 157 HB2 0.02 0.07 0.16 -0.04 3.06 3.27 1av8B1 TYR 157 HB3 -0.00 -0.01 -0.03 -0.04 2.98 2.89 1av8B1 TYR 157 HD2 0.00 -0.00 -0.04 -0.04 7.15 7.06 1av8B1 TYR 157 HE2 -0.02 -0.00 -0.16 -0.04 6.85 6.62 1av8B1 ASP 158 H 0.14 0.72 0.09 -0.55 8.40 8.80 1av8B1 ASP 158 HA 0.06 0.00 0.32 -0.75 4.63 4.26 1av8B1 ASP 158 HB2 0.03 0.03 0.18 -0.04 2.71 2.90 1av8B1 ASP 158 HB3 0.02 -0.04 0.01 -0.04 2.70 2.66 1av8B1 GLU 159 H 0.04 0.61 -0.18 -0.55 8.60 8.52 1av8B1 GLU 159 HA 0.04 0.01 0.42 -0.75 4.29 4.01 1av8B1 GLU 159 HB2 0.02 0.10 0.08 -0.04 2.09 2.25 1av8B1 GLU 159 HB3 0.03 -0.04 -0.01 -0.04 1.99 1.92 1av8B1 GLU 159 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.28 1av8B1 GLU 159 HG3 -0.02 0.02 0.04 -0.04 2.34 2.33 1av8B1 LEU 160 H 0.08 0.36 -0.25 -0.55 8.37 8.02 1av8B1 LEU 160 HA 0.07 -0.05 0.34 -0.75 4.35 3.96 1av8B1 LEU 160 HB2 0.08 0.08 0.12 -0.04 1.64 1.88 1av8B1 LEU 160 HB3 0.12 0.15 0.18 -0.04 1.64 2.05 1av8B1 LEU 160 HG 0.07 0.08 -0.16 -0.04 1.64 1.59 1av8B1 LEU 160 HD13 0.06 -0.05 -0.05 -0.04 0.93 0.85 1av8B1 LEU 160 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 1av8B1 ILE 161 H 0.08 0.56 -0.16 -0.55 8.25 8.18 1av8B1 ILE 161 HA 0.05 0.10 0.36 -0.75 4.18 3.93 1av8B1 ILE 161 HB 0.03 0.06 0.08 -0.04 1.89 2.02 1av8B1 ILE 161 HG12 0.00 0.10 -0.18 -0.04 1.49 1.37 1av8B1 ILE 161 HG13 0.06 0.04 -0.04 -0.04 1.21 1.23 1av8B1 ILE 161 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 1av8B1 ILE 161 HD13 -0.03 -0.04 -0.20 -0.04 0.88 0.57 1av8B1 GLU 162 H 0.05 0.55 -0.12 -0.55 8.60 8.54 1av8B1 GLU 162 HA -0.00 0.01 0.44 -0.75 4.29 3.99 1av8B1 GLU 162 HB2 0.05 0.03 0.13 -0.04 2.09 2.25 1av8B1 GLU 162 HB3 0.09 0.07 0.20 -0.04 1.99 2.31 1av8B1 GLU 162 HG2 0.27 -0.02 -0.22 -0.04 2.34 2.33 1av8B1 GLU 162 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1av8B1 MET 163 H 0.11 0.68 0.02 -0.55 8.47 8.73 1av8B1 MET 163 HA 0.29 -0.03 0.41 -0.75 4.52 4.44 1av8B1 MET 163 HB2 0.09 0.16 0.14 -0.04 2.15 2.51 1av8B1 MET 163 HB3 0.09 -0.06 -0.05 -0.04 2.03 1.97 1av8B1 MET 163 HG2 0.09 -0.04 0.04 -0.04 2.63 2.69 1av8B1 MET 163 HG3 0.09 0.03 0.04 -0.04 2.56 2.68 1av8B1 MET 163 HE3 -0.02 -0.05 -0.11 -0.04 2.10 1.87 1av8B1 THR 164 H 0.11 0.66 -0.22 -0.55 8.28 8.28 1av8B1 THR 164 HA 0.22 -0.05 0.36 -0.75 4.39 4.16 1av8B1 THR 164 HB 0.08 0.12 0.13 -0.04 4.32 4.62 1av8B1 THR 164 HG23 0.07 -0.01 -0.14 -0.04 1.22 1.10 1av8B1 SER 165 H 0.07 0.49 -0.22 -0.55 8.46 8.25 1av8B1 SER 165 HA 0.08 0.03 0.40 -0.75 4.49 4.24 1av8B1 SER 165 HB2 -0.14 0.14 0.25 -0.04 3.95 4.16 1av8B1 SER 165 HB3 -0.11 -0.08 0.04 -0.04 3.93 3.74 1av8B1 TYR 166 H 0.06 0.47 -0.03 -0.55 8.29 8.24 1av8B1 TYR 166 HA 0.07 -0.05 0.31 -0.75 4.56 4.14 1av8B1 TYR 166 HB2 0.12 0.12 0.14 -0.04 3.06 3.40 1av8B1 TYR 166 HB3 0.13 -0.01 -0.10 -0.04 2.98 2.96 1av8B1 TYR 166 HD2 0.06 0.01 -0.06 -0.04 7.15 7.12 1av8B1 TYR 166 HE2 0.04 -0.03 -0.07 -0.04 6.85 6.75 1av8B1 TRP 167 H 0.42 0.59 -0.15 -0.55 7.97 8.29 1av8B1 TRP 167 HA 0.11 0.00 0.26 -0.75 4.62 4.24 1av8B1 TRP 167 HB2 0.07 -0.09 0.00 -0.04 3.23 3.17 1av8B1 TRP 167 HB3 -0.03 0.16 0.08 -0.04 3.23 3.40 1av8B1 TRP 167 HD1 0.08 -0.05 -0.18 -0.04 7.22 7.02 1av8B1 TRP 167 HE1 0.08 -0.09 -0.01 -0.04 10.20 10.14 1av8B1 TRP 167 HE3 -0.37 0.09 -0.03 -0.04 7.59 7.24 1av8B1 TRP 167 HZ2 0.18 -0.01 0.02 -0.04 7.44 7.60 1av8B1 TRP 167 HZ3 0.07 0.08 0.00 -0.04 7.13 7.24 1av8B1 TRP 167 HH2 0.33 0.10 0.03 -0.04 7.19 7.60 1av8B1 HIS 168 H 0.15 0.58 -0.18 -0.55 8.41 8.41 1av8B1 HIS 168 HA -0.46 0.02 0.52 -0.75 4.63 3.95 1av8B1 HIS 168 HB2 0.03 0.13 0.18 -0.04 3.26 3.56 1av8B1 HIS 168 HB3 -0.04 -0.06 0.01 -0.04 3.20 3.06 1av8B1 HIS 168 HD2 -0.73 -0.00 -0.11 -0.04 6.97 6.08 1av8B1 HIS 168 HE1 0.10 0.18 0.06 -0.04 7.75 8.05 1av8B1 LEU 169 H 0.09 0.45 -0.10 -0.55 8.37 8.26 1av8B1 LEU 169 HA -0.00 0.10 0.65 -0.75 4.35 4.35 1av8B1 LEU 169 HB2 0.05 -0.04 0.19 -0.04 1.64 1.80 1av8B1 LEU 169 HB3 0.00 -0.07 0.02 -0.04 1.64 1.55 1av8B1 LEU 169 HG 0.01 0.16 -0.00 -0.04 1.64 1.77 1av8B1 LEU 169 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.77 1av8B1 LEU 169 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.81 1av8B1 LEU 170 H 0.05 0.46 0.19 -0.55 8.37 8.52 1av8B1 LEU 170 HA -0.14 0.04 0.54 -0.75 4.35 4.03 1av8B1 LEU 170 HB2 -0.07 0.10 -0.02 -0.04 1.64 1.61 1av8B1 LEU 170 HB3 -0.87 -0.05 0.05 -0.04 1.64 0.74 1av8B1 LEU 170 HG 0.10 -0.02 0.07 -0.04 1.64 1.74 1av8B1 LEU 170 HD13 0.06 -0.04 -0.07 -0.04 0.93 0.84 1av8B1 LEU 170 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.68 1av8B1 GLY 171 H -0.01 0.28 -0.26 -0.55 8.43 7.90 1av8B1 GLY 171 HA2 -0.05 0.11 0.38 -0.51 4.01 3.94 1av8B1 GLY 171 HA3 0.04 0.03 0.46 -0.51 4.01 4.03 1av8B1 GLU 172 H 0.25 0.01 0.15 -0.55 8.60 8.47 1av8B1 GLU 172 HA 0.30 0.09 0.38 -0.75 4.29 4.31 1av8B1 GLU 172 HB2 0.30 -0.02 0.17 -0.04 2.09 2.50 1av8B1 GLU 172 HB3 0.16 0.01 0.12 -0.04 1.99 2.23 1av8B1 GLU 172 HG2 0.07 -0.02 0.17 -0.04 2.34 2.52 1av8B1 GLU 172 HG3 0.10 0.24 0.30 -0.04 2.34 2.93 1av8B1 GLY 173 H 0.05 0.24 0.31 -0.55 8.43 8.48 1av8B1 GLY 173 HA2 -0.07 -0.10 0.38 -0.51 4.01 3.71 1av8B1 GLY 173 HA3 -0.09 0.19 0.56 -0.51 4.01 4.16 1av8B1 THR 174 H -0.20 0.08 0.20 -0.55 8.28 7.81 1av8B1 THR 174 HA -0.25 0.18 0.86 -0.75 4.39 4.42 1av8B1 THR 174 HB -0.10 0.01 0.09 -0.04 4.32 4.28 1av8B1 THR 174 HG23 -0.07 -0.00 -0.04 -0.04 1.22 1.07 1av8B1 HIS 175 H -0.11 0.53 0.41 -0.55 8.41 8.70 1av8B1 HIS 175 HA 0.01 0.17 0.93 -0.75 4.63 4.99 1av8B1 HIS 175 HB2 0.01 -0.05 -0.05 -0.04 3.26 3.13 1av8B1 HIS 175 HB3 0.03 -0.04 0.09 -0.04 3.20 3.24 1av8B1 HIS 175 HD2 0.03 -0.15 -0.16 -0.04 6.97 6.65 1av8B1 HIS 175 HE1 0.05 0.00 -0.06 -0.04 7.75 7.69 1av8B1 THR 176 H 0.13 0.25 0.20 -0.55 8.28 8.30 1av8B1 THR 176 HA 0.04 0.49 1.07 -0.75 4.39 5.24 1av8B1 THR 176 HB 0.04 -0.02 0.09 -0.04 4.32 4.39 1av8B1 THR 176 HG23 0.03 -0.04 -0.13 -0.04 1.22 1.03 1av8B1 VAL 177 H 0.04 0.54 0.14 -0.55 8.24 8.41 1av8B1 VAL 177 HA 0.05 0.15 0.90 -0.75 4.13 4.49 1av8B1 VAL 177 HB 0.08 0.01 0.03 -0.04 2.12 2.20 1av8B1 VAL 177 HG13 0.10 0.01 -0.10 -0.04 0.97 0.94 1av8B1 VAL 177 HG23 0.12 0.01 -0.29 -0.04 0.95 0.75 1av8B1 ASN 178 H 0.03 0.19 0.09 -0.55 8.53 8.30 1av8B1 ASN 178 HA 0.02 0.03 0.33 -0.75 4.76 4.39 1av8B1 ASN 178 HB2 0.04 0.10 -0.27 -0.04 2.88 2.70 1av8B1 ASN 178 HB3 0.02 0.03 0.23 -0.04 2.79 3.03 1av8B1 ASN 178 HD21 0.02 0.00 0.00 -0.04 7.03 7.01 1av8B1 ASN 178 HD22 0.02 0.02 0.01 -0.04 7.74 7.74 1av8B1 GLY 179 H 0.02 0.03 -0.22 -0.55 8.43 7.71 1av8B1 GLY 179 HA2 0.02 -0.01 0.21 -0.51 4.01 3.72 1av8B1 GLY 179 HA3 0.01 0.09 0.35 -0.51 4.01 3.96 1av8B1 LYS 180 H 0.02 0.09 -0.28 -0.55 8.42 7.69 1av8B1 LYS 180 HA 0.01 0.16 0.89 -0.75 4.32 4.63 1av8B1 LYS 180 HB2 0.02 0.00 -0.06 -0.04 1.87 1.78 1av8B1 LYS 180 HB3 0.01 -0.02 0.10 -0.04 1.79 1.84 1av8B1 LYS 180 HG2 0.02 0.19 -0.23 -0.04 1.46 1.41 1av8B1 LYS 180 HG3 0.02 -0.05 -0.03 -0.04 1.46 1.37 1av8B1 LYS 180 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.57 1av8B1 LYS 180 HD3 0.01 0.12 -0.33 -0.04 1.68 1.45 1av8B1 LYS 180 HE2 0.02 0.32 0.04 -0.04 2.99 3.33 1av8B1 LYS 180 HE3 0.02 -0.07 -0.01 -0.04 2.99 2.89 1av8B1 THR 181 H -0.00 0.13 0.17 -0.55 8.28 8.03 1av8B1 THR 181 HA 0.00 0.33 0.90 -0.75 4.39 4.87 1av8B1 THR 181 HB -0.01 -0.01 0.05 -0.04 4.32 4.31 1av8B1 THR 181 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.13 1av8B1 VAL 182 H -0.02 0.57 0.30 -0.55 8.24 8.54 1av8B1 VAL 182 HA -0.10 0.11 0.77 -0.75 4.13 4.16 1av8B1 VAL 182 HB 0.01 -0.02 -0.01 -0.04 2.12 2.05 1av8B1 VAL 182 HG13 -0.43 0.00 -0.18 -0.04 0.97 0.33 1av8B1 VAL 182 HG23 -0.05 0.02 -0.35 -0.04 0.95 0.53 1av8B1 THR 183 H -0.08 0.19 0.08 -0.55 8.28 7.92 1av8B1 THR 183 HA -0.09 0.29 1.10 -0.75 4.39 4.93 1av8B1 THR 183 HB -0.05 -0.02 0.10 -0.04 4.32 4.31 1av8B1 THR 183 HG23 -0.05 -0.02 -0.24 -0.04 1.22 0.86 1av8B1 VAL 184 H -0.03 0.73 0.10 -0.55 8.24 8.49 1av8B1 VAL 184 HA 0.03 0.11 0.87 -0.75 4.13 4.38 1av8B1 VAL 184 HB 0.24 0.22 0.07 -0.04 2.12 2.61 1av8B1 VAL 184 HG13 0.29 -0.03 -0.26 -0.04 0.97 0.93 1av8B1 VAL 184 HG23 0.17 0.01 -0.27 -0.04 0.95 0.82 1av8B1 SER 185 H -0.03 0.24 0.10 -0.55 8.46 8.23 1av8B1 SER 185 HA -0.03 0.18 0.95 -0.75 4.49 4.83 1av8B1 SER 185 HB2 -0.04 0.13 0.02 -0.04 3.95 4.01 1av8B1 SER 185 HB3 -0.06 0.02 0.14 -0.04 3.93 3.99 1av8B1 LEU 186 H -0.10 0.23 0.18 -0.55 8.37 8.13 1av8B1 LEU 186 HA -0.50 0.19 0.51 -0.75 4.35 3.79 1av8B1 LEU 186 HB2 -0.15 0.09 0.13 -0.04 1.64 1.67 1av8B1 LEU 186 HB3 -0.17 -0.03 0.10 -0.04 1.64 1.50 1av8B1 LEU 186 HG -0.59 -0.08 -0.02 -0.04 1.64 0.91 1av8B1 LEU 186 HD13 -0.80 0.03 0.05 -0.04 0.93 0.17 1av8B1 LEU 186 HD23 -0.09 0.03 0.01 -0.04 0.89 0.79 1av8B1 ARG 187 H -0.14 0.06 -0.08 -0.55 8.46 7.74 1av8B1 ARG 187 HA -0.19 0.14 0.43 -0.75 4.34 3.96 1av8B1 ARG 187 HB2 -0.10 0.06 0.08 -0.04 1.90 1.89 1av8B1 ARG 187 HB3 -0.09 -0.05 0.09 -0.04 1.80 1.71 1av8B1 ARG 187 HG2 -0.07 0.01 -0.26 -0.04 1.67 1.31 1av8B1 ARG 187 HG3 -0.09 0.01 -0.04 -0.04 1.67 1.50 1av8B1 ARG 187 HD2 -0.06 -0.00 -0.01 -0.04 3.22 3.11 1av8B1 ARG 187 HD3 -0.06 0.04 -0.04 -0.04 3.22 3.13 1av8B1 GLU 188 H -0.11 0.04 -0.25 -0.55 8.60 7.73 1av8B1 GLU 188 HA -0.06 0.09 0.42 -0.75 4.29 3.98 1av8B1 GLU 188 HB2 -0.07 -0.02 0.14 -0.04 2.09 2.10 1av8B1 GLU 188 HB3 -0.05 0.08 -0.06 -0.04 1.99 1.92 1av8B1 GLU 188 HG2 -0.04 0.02 0.04 -0.04 2.34 2.33 1av8B1 GLU 188 HG3 -0.05 -0.04 0.03 -0.04 2.34 2.24 1av8B1 LEU 189 H -0.19 0.34 -0.29 -0.55 8.37 7.68 1av8B1 LEU 189 HA -0.07 0.04 0.39 -0.75 4.35 3.95 1av8B1 LEU 189 HB2 -0.29 0.10 0.13 -0.04 1.64 1.53 1av8B1 LEU 189 HB3 -0.55 0.11 0.11 -0.04 1.64 1.27 1av8B1 LEU 189 HG 0.05 -0.02 -0.10 -0.04 1.64 1.53 1av8B1 LEU 189 HD13 0.02 0.01 -0.15 -0.04 0.93 0.76 1av8B1 LEU 189 HD23 -0.73 0.02 -0.05 -0.04 0.89 0.08 1av8B1 LYS 190 H -0.38 0.54 -0.16 -0.55 8.42 7.87 1av8B1 LYS 190 HA -0.11 0.03 0.35 -0.75 4.32 3.84 1av8B1 LYS 190 HB2 -0.23 0.08 0.09 -0.04 1.87 1.77 1av8B1 LYS 190 HB3 -0.16 -0.06 -0.01 -0.04 1.79 1.52 1av8B1 LYS 190 HG2 -1.18 -0.02 -0.01 -0.04 1.46 0.22 1av8B1 LYS 190 HG3 -0.72 0.41 0.10 -0.04 1.46 1.22 1av8B1 LYS 190 HD2 -0.24 -0.05 -0.10 -0.04 1.69 1.26 1av8B1 LYS 190 HD3 -0.18 -0.06 -0.08 -0.04 1.68 1.31 1av8B1 LYS 190 HE2 -0.40 0.07 -0.06 -0.04 2.99 2.57 1av8B1 LYS 190 HE3 -0.40 -0.01 -0.09 -0.04 2.99 2.45 1av8B1 LYS 191 H -0.09 0.38 -0.42 -0.55 8.42 7.73 1av8B1 LYS 191 HA 0.01 0.02 0.43 -0.75 4.32 4.03 1av8B1 LYS 191 HB2 -0.05 0.04 0.12 -0.04 1.87 1.94 1av8B1 LYS 191 HB3 -0.02 0.12 0.19 -0.04 1.79 2.05 1av8B1 LYS 191 HG2 0.04 -0.02 -0.11 -0.04 1.46 1.32 1av8B1 LYS 191 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 1av8B1 LYS 191 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1av8B1 LYS 191 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1av8B1 LYS 191 HE2 -0.04 0.04 -0.02 -0.04 2.99 2.93 1av8B1 LYS 191 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1av8B1 LYS 192 H 0.00 0.62 -0.00 -0.55 8.42 8.49 1av8B1 LYS 192 HA 0.08 -0.03 0.35 -0.75 4.32 3.96 1av8B1 LYS 192 HB2 0.02 0.13 0.20 -0.04 1.87 2.18 1av8B1 LYS 192 HB3 0.05 0.04 -0.01 -0.04 1.79 1.83 1av8B1 LYS 192 HG2 0.05 0.00 -0.14 -0.04 1.46 1.33 1av8B1 LYS 192 HG3 0.07 -0.04 0.02 -0.04 1.46 1.46 1av8B1 LYS 192 HD2 0.04 -0.04 0.00 -0.04 1.69 1.65 1av8B1 LYS 192 HD3 0.02 0.05 -0.03 -0.04 1.68 1.68 1av8B1 LYS 192 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 1av8B1 LYS 192 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1av8B1 LEU 193 H 0.06 0.54 -0.25 -0.55 8.37 8.17 1av8B1 LEU 193 HA -0.00 0.02 0.37 -0.75 4.35 3.99 1av8B1 LEU 193 HB2 0.07 0.04 0.05 -0.04 1.64 1.77 1av8B1 LEU 193 HB3 0.08 0.14 0.11 -0.04 1.64 1.93 1av8B1 LEU 193 HG -0.23 -0.03 -0.39 -0.04 1.64 0.95 1av8B1 LEU 193 HD13 -0.32 -0.00 -0.03 -0.04 0.93 0.53 1av8B1 LEU 193 HD23 -0.72 -0.01 -0.08 -0.04 0.89 0.05 1av8B1 TYR 194 H 0.14 0.52 -0.14 -0.55 8.29 8.27 1av8B1 TYR 194 HA -0.04 -0.01 0.42 -0.75 4.56 4.19 1av8B1 TYR 194 HB2 -0.02 0.10 0.14 -0.04 3.06 3.24 1av8B1 TYR 194 HB3 -0.01 0.07 0.13 -0.04 2.98 3.12 1av8B1 TYR 194 HD2 0.01 -0.02 -0.08 -0.04 7.15 7.01 1av8B1 TYR 194 HE2 0.02 0.03 -0.01 -0.04 6.85 6.84 1av8B1 LEU 195 H 0.12 0.68 -0.06 -0.55 8.37 8.56 1av8B1 LEU 195 HA -0.06 -0.01 0.38 -0.75 4.35 3.89 1av8B1 LEU 195 HB2 0.11 0.15 0.16 -0.04 1.64 2.01 1av8B1 LEU 195 HB3 0.11 -0.03 -0.01 -0.04 1.64 1.67 1av8B1 LEU 195 HG 0.13 -0.03 -0.01 -0.04 1.64 1.69 1av8B1 LEU 195 HD13 0.13 -0.00 -0.05 -0.04 0.93 0.97 1av8B1 LEU 195 HD23 0.12 0.00 -0.07 -0.04 0.89 0.89 1av8B1 CYS 196 H -0.02 0.70 -0.13 -0.55 8.50 8.50 1av8B1 CYS 196 HA -0.23 -0.07 0.36 -0.75 4.58 3.88 1av8B1 CYS 196 HB2 0.01 0.15 0.12 -0.04 2.97 3.21 1av8B1 CYS 196 HB3 -0.05 0.15 0.16 -0.04 2.97 3.19 1av8B1 LEU 197 H -0.12 0.66 -0.14 -0.55 8.37 8.23 1av8B1 LEU 197 HA -0.02 -0.05 0.37 -0.75 4.35 3.90 1av8B1 LEU 197 HB2 -0.17 0.16 0.17 -0.04 1.64 1.76 1av8B1 LEU 197 HB3 -0.04 -0.05 0.04 -0.04 1.64 1.54 1av8B1 LEU 197 HG -0.06 0.19 0.04 -0.04 1.64 1.76 1av8B1 LEU 197 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.78 1av8B1 LEU 197 HD23 0.17 -0.03 -0.03 -0.04 0.89 0.97 1av8B1 MET 198 H -0.24 0.56 -0.20 -0.55 8.47 8.04 1av8B1 MET 198 HA -0.05 0.03 0.46 -0.75 4.52 4.20 1av8B1 MET 198 HB2 -0.21 0.20 0.26 -0.04 2.15 2.35 1av8B1 MET 198 HB3 -0.08 -0.07 0.03 -0.04 2.03 1.87 1av8B1 MET 198 HG2 -0.42 0.10 0.01 -0.04 2.63 2.28 1av8B1 MET 198 HG3 -0.05 -0.07 -0.00 -0.04 2.56 2.39 1av8B1 MET 198 HE3 -0.14 0.01 -0.02 -0.04 2.10 1.92 1av8B1 SER 199 H -0.40 0.66 -0.00 -0.55 8.46 8.16 1av8B1 SER 199 HA -0.42 -0.03 0.35 -0.75 4.49 3.64 1av8B1 SER 199 HB2 -1.06 -0.01 0.12 -0.04 3.95 2.96 1av8B1 SER 199 HB3 -0.49 0.20 0.22 -0.04 3.93 3.82 1av8B1 VAL 200 H -0.18 0.65 -0.10 -0.55 8.24 8.06 1av8B1 VAL 200 HA 0.01 -0.01 0.46 -0.75 4.13 3.83 1av8B1 VAL 200 HB 0.11 0.10 0.10 -0.04 2.12 2.39 1av8B1 VAL 200 HG13 0.45 -0.02 -0.06 -0.04 0.97 1.29 1av8B1 VAL 200 HG23 -0.15 0.07 -0.03 -0.04 0.95 0.81 1av8B1 ASN 201 H -0.04 0.62 -0.23 -0.55 8.53 8.33 1av8B1 ASN 201 HA 0.10 -0.03 0.39 -0.75 4.76 4.46 1av8B1 ASN 201 HB2 0.06 0.06 0.09 -0.04 2.88 3.05 1av8B1 ASN 201 HB3 0.09 0.16 0.16 -0.04 2.79 3.16 1av8B1 ASN 201 HD21 0.08 0.01 -0.04 -0.04 7.03 7.04 1av8B1 ASN 201 HD22 0.08 -0.04 -0.03 -0.04 7.74 7.71 1av8B1 ALA 202 H -0.29 0.59 -0.17 -0.55 8.40 7.99 1av8B1 ALA 202 HA -0.20 0.01 0.36 -0.75 4.34 3.76 1av8B1 ALA 202 HB3 -0.68 0.04 0.08 -0.04 1.41 0.80 1av8B1 LEU 203 H -0.07 0.60 -0.16 -0.55 8.37 8.19 1av8B1 LEU 203 HA -0.00 -0.06 0.42 -0.75 4.35 3.95 1av8B1 LEU 203 HB2 0.01 0.01 0.14 -0.04 1.64 1.75 1av8B1 LEU 203 HB3 0.08 0.16 0.27 -0.04 1.64 2.11 1av8B1 LEU 203 HG 0.26 0.02 -0.07 -0.04 1.64 1.80 1av8B1 LEU 203 HD13 0.08 -0.03 -0.10 -0.04 0.93 0.84 1av8B1 LEU 203 HD23 0.11 0.00 0.00 -0.04 0.89 0.97 1av8B1 GLU 204 H 0.19 0.64 -0.02 -0.55 8.60 8.87 1av8B1 GLU 204 HA 0.40 0.00 0.43 -0.75 4.29 4.37 1av8B1 GLU 204 HB2 0.26 0.07 0.05 -0.04 2.09 2.43 1av8B1 GLU 204 HB3 0.31 -0.01 0.01 -0.04 1.99 2.26 1av8B1 GLU 204 HG2 0.37 -0.04 -0.04 -0.04 2.34 2.59 1av8B1 GLU 204 HG3 0.37 0.06 0.03 -0.04 2.34 2.77 1av8B1 ALA 205 H 0.15 0.68 -0.11 -0.55 8.40 8.58 1av8B1 ALA 205 HA 0.16 0.08 0.55 -0.75 4.34 4.38 1av8B1 ALA 205 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 1av8B1 ILE 206 H 0.11 0.53 -0.15 -0.55 8.25 8.20 1av8B1 ILE 206 HA 0.09 0.20 1.02 -0.75 4.18 4.73 1av8B1 ILE 206 HB 0.02 0.13 0.18 -0.04 1.89 2.18 1av8B1 ILE 206 HG12 0.06 0.03 -0.23 -0.04 1.49 1.31 1av8B1 ILE 206 HG13 0.12 -0.03 -0.28 -0.04 1.21 0.98 1av8B1 ILE 206 HG23 0.05 -0.02 -0.17 -0.04 0.93 0.75 1av8B1 ILE 206 HD13 0.19 -0.01 -0.01 -0.04 0.88 1.01 1av8B1 ARG 207 H 0.03 0.46 0.20 -0.55 8.46 8.60 1av8B1 ARG 207 HA 0.01 -0.02 0.35 -0.75 4.34 3.93 1av8B1 ARG 207 HB2 -0.12 0.18 0.22 -0.04 1.90 2.15 1av8B1 ARG 207 HB3 -0.13 -0.05 0.06 -0.04 1.80 1.63 1av8B1 ARG 207 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 1av8B1 ARG 207 HG3 -0.03 0.11 0.00 -0.04 1.67 1.71 1av8B1 ARG 207 HD2 -0.08 -0.01 0.04 -0.04 3.22 3.13 1av8B1 ARG 207 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1av8B1 PHE 208 H 0.12 0.55 -0.06 -0.55 8.34 8.39 1av8B1 PHE 208 HA -0.38 -0.00 0.43 -0.75 4.62 3.91 1av8B1 PHE 208 HB2 -0.08 0.18 0.13 -0.04 3.15 3.34 1av8B1 PHE 208 HB3 -0.67 0.01 -0.06 -0.04 3.06 2.30 1av8B1 PHE 208 HD2 -0.17 0.01 -0.06 -0.04 7.28 7.02 1av8B1 PHE 208 HE2 0.08 -0.02 -0.10 -0.04 7.38 7.30 1av8B1 PHE 208 HZ 0.09 0.04 -0.02 -0.04 7.32 7.39 1av8B1 TYR 209 H 0.22 0.28 -0.51 -0.55 8.29 7.74 1av8B1 TYR 209 HA -0.05 0.01 0.37 -0.75 4.56 4.14 1av8B1 TYR 209 HB2 0.10 0.20 0.02 -0.04 3.06 3.33 1av8B1 TYR 209 HB3 0.28 -0.07 -0.00 -0.04 2.98 3.15 1av8B1 TYR 209 HD2 0.25 -0.01 -0.10 -0.04 7.15 7.25 1av8B1 TYR 209 HE2 0.25 0.02 -0.06 -0.04 6.85 7.02 1av8B1 VAL 210 H 0.11 0.46 -0.28 -0.55 8.24 7.98 1av8B1 VAL 210 HA 0.40 0.02 0.39 -0.75 4.13 4.18 1av8B1 VAL 210 HB 0.12 0.20 0.16 -0.04 2.12 2.55 1av8B1 VAL 210 HG13 0.26 -0.02 -0.11 -0.04 0.97 1.06 1av8B1 VAL 210 HG23 0.17 0.05 -0.03 -0.04 0.95 1.10 1av8B1 SER 211 H -0.07 0.43 -0.10 -0.55 8.46 8.16 1av8B1 SER 211 HA 0.10 -0.00 0.40 -0.75 4.49 4.23 1av8B1 SER 211 HB2 -0.03 -0.04 0.04 -0.04 3.95 3.88 1av8B1 SER 211 HB3 -0.09 0.02 0.11 -0.04 3.93 3.94 1av8B1 PHE 212 H -0.16 0.47 -0.30 -0.55 8.34 7.80 1av8B1 PHE 212 HA -0.29 -0.02 0.36 -0.75 4.62 3.91 1av8B1 PHE 212 HB2 0.08 0.17 0.06 -0.04 3.15 3.42 1av8B1 PHE 212 HB3 0.10 -0.04 -0.02 -0.04 3.06 3.06 1av8B1 PHE 212 HD2 -0.35 -0.06 -0.08 -0.04 7.28 6.75 1av8B1 PHE 212 HE2 -0.26 -0.02 -0.08 -0.04 7.38 6.98 1av8B1 PHE 212 HZ -0.22 -0.01 -0.15 -0.04 7.32 6.90 1av8B1 ALA 213 H 0.16 0.42 -0.43 -0.55 8.40 8.01 1av8B1 ALA 213 HA 0.11 -0.00 0.39 -0.75 4.34 4.08 1av8B1 ALA 213 HB3 -0.10 0.06 0.11 -0.04 1.41 1.44 1av8B1 CYS 214 H 0.10 0.34 -0.16 -0.55 8.50 8.24 1av8B1 CYS 214 HA 0.10 -0.00 0.31 -0.75 4.58 4.23 1av8B1 CYS 214 HB2 0.07 0.14 0.13 -0.04 2.97 3.26 1av8B1 CYS 214 HB3 0.13 -0.02 -0.06 -0.04 2.97 2.97 1av8B1 SER 215 H -0.04 0.52 -0.13 -0.55 8.46 8.27 1av8B1 SER 215 HA 0.14 0.00 0.37 -0.75 4.49 4.25 1av8B1 SER 215 HB2 -0.63 0.08 0.10 -0.04 3.95 3.45 1av8B1 SER 215 HB3 -0.23 -0.06 -0.00 -0.04 3.93 3.59 1av8B1 PHE 216 H -0.32 0.68 -0.13 -0.55 8.34 8.01 1av8B1 PHE 216 HA -0.63 -0.04 0.30 -0.75 4.62 3.50 1av8B1 PHE 216 HB2 0.08 0.11 0.07 -0.04 3.15 3.37 1av8B1 PHE 216 HB3 -0.79 -0.06 0.01 -0.04 3.06 2.18 1av8B1 PHE 216 HD2 -0.56 -0.04 -0.09 -0.04 7.28 6.55 1av8B1 PHE 216 HE2 -0.11 0.04 -0.07 -0.04 7.38 7.20 1av8B1 PHE 216 HZ -0.16 0.03 -0.37 -0.04 7.32 6.78 1av8B1 ALA 217 H 0.13 0.48 -0.38 -0.55 8.40 8.08 1av8B1 ALA 217 HA -0.34 -0.01 0.38 -0.75 4.34 3.61 1av8B1 ALA 217 HB3 -0.02 0.05 0.02 -0.04 1.41 1.42 1av8B1 PHE 218 H 0.05 0.46 -0.17 -0.55 8.34 8.13 1av8B1 PHE 218 HA -0.05 0.00 0.38 -0.75 4.62 4.20 1av8B1 PHE 218 HB2 0.02 0.21 0.15 -0.04 3.15 3.49 1av8B1 PHE 218 HB3 -0.03 -0.06 -0.16 -0.04 3.06 2.77 1av8B1 PHE 218 HD2 0.05 0.08 -0.01 -0.04 7.28 7.35 1av8B1 PHE 218 HE2 0.04 -0.04 -0.09 -0.04 7.38 7.25 1av8B1 PHE 218 HZ 0.05 0.07 0.04 -0.04 7.32 7.43 1av8B1 ALA 219 H -0.02 0.39 -0.09 -0.55 8.40 8.14 1av8B1 ALA 219 HA 0.02 0.05 0.32 -0.75 4.34 3.97 1av8B1 ALA 219 HB3 -0.40 0.02 0.03 -0.04 1.41 1.01 1av8B1 GLU 220 H -0.19 0.51 -0.43 -0.55 8.60 7.95 1av8B1 GLU 220 HA 0.09 0.00 0.42 -0.75 4.29 4.05 1av8B1 GLU 220 HB2 -0.46 0.29 0.14 -0.04 2.09 2.02 1av8B1 GLU 220 HB3 -0.39 -0.10 0.01 -0.04 1.99 1.47 1av8B1 GLU 220 HG2 -0.26 0.16 0.01 -0.04 2.34 2.21 1av8B1 GLU 220 HG3 -1.68 -0.08 -0.03 -0.04 2.34 0.50 1av8B1 ARG 221 H -0.07 0.45 -0.31 -0.55 8.46 7.98 1av8B1 ARG 221 HA -0.04 0.09 0.64 -0.75 4.34 4.26 1av8B1 ARG 221 HB2 -0.00 -0.03 0.07 -0.04 1.90 1.89 1av8B1 ARG 221 HB3 -0.04 -0.08 0.12 -0.04 1.80 1.76 1av8B1 ARG 221 HG2 -0.14 -0.02 -0.01 -0.04 1.67 1.45 1av8B1 ARG 221 HG3 -0.08 0.12 0.17 -0.04 1.67 1.83 1av8B1 ARG 221 HD2 -0.09 -0.11 0.00 -0.04 3.22 2.98 1av8B1 ARG 221 HD3 -0.16 0.09 -0.00 -0.04 3.22 3.10 1av8B1 GLU 222 H 0.04 0.46 -0.69 -0.55 8.60 7.86 1av8B1 GLU 222 HA 0.06 0.07 0.27 -0.75 4.29 3.94 1av8B1 GLU 222 HB2 0.02 0.12 0.03 -0.04 2.09 2.22 1av8B1 GLU 222 HB3 0.03 -0.11 0.16 -0.04 1.99 2.03 1av8B1 GLU 222 HG2 0.06 0.08 -0.01 -0.04 2.34 2.43 1av8B1 GLU 222 HG3 0.02 0.04 -0.28 -0.04 2.34 2.07 1av8B1 LEU 223 H 0.05 0.47 -0.19 -0.55 8.37 8.15 1av8B1 LEU 223 HA -0.00 0.10 0.81 -0.75 4.35 4.50 1av8B1 LEU 223 HB2 0.14 0.05 -0.10 -0.04 1.64 1.69 1av8B1 LEU 223 HB3 -0.00 -0.09 -0.05 -0.04 1.64 1.47 1av8B1 LEU 223 HG 0.03 0.24 -0.39 -0.04 1.64 1.48 1av8B1 LEU 223 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.91 1av8B1 LEU 223 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 1av8B1 MET 224 H -0.07 0.14 0.09 -0.55 8.47 8.07 1av8B1 MET 224 HA -0.10 -0.07 0.36 -0.75 4.52 3.96 1av8B1 MET 224 HB2 -0.05 0.20 0.08 -0.04 2.15 2.34 1av8B1 MET 224 HB3 -0.16 -0.06 0.15 -0.04 2.03 1.91 1av8B1 MET 224 HG2 -0.30 -0.04 -0.38 -0.04 2.63 1.87 1av8B1 MET 224 HG3 -0.90 0.08 -0.10 -0.04 2.56 1.59 1av8B1 MET 224 HE3 -0.84 0.00 -0.00 -0.04 2.10 1.22 1av8B1 GLU 225 H 0.00 0.13 -0.18 -0.55 8.60 8.01 1av8B1 GLU 225 HA 0.06 0.20 0.47 -0.75 4.29 4.26 1av8B1 GLU 225 HB2 0.04 -0.02 -0.06 -0.04 2.09 2.01 1av8B1 GLU 225 HB3 0.09 0.08 0.03 -0.04 1.99 2.15 1av8B1 GLU 225 HG2 0.08 0.11 -0.27 -0.04 2.34 2.22 1av8B1 GLU 225 HG3 0.03 -0.10 -0.40 -0.04 2.34 1.84 1av8B1 GLY 226 H 0.00 -0.03 -0.16 -0.55 8.43 7.70 1av8B1 GLY 226 HA2 0.03 0.23 0.58 -0.51 4.01 4.34 1av8B1 GLY 226 HA3 0.01 0.04 0.34 -0.51 4.01 3.89 1av8B1 ASN 227 H 0.01 -0.00 -0.18 -0.55 8.53 7.81 1av8B1 ASN 227 HA 0.05 0.09 0.28 -0.75 4.76 4.42 1av8B1 ASN 227 HB2 0.12 -0.01 0.06 -0.04 2.88 3.01 1av8B1 ASN 227 HB3 0.08 0.16 0.10 -0.04 2.79 3.08 1av8B1 ASN 227 HD21 -0.01 -0.02 -0.09 -0.04 7.03 6.87 1av8B1 ASN 227 HD22 0.12 0.13 -0.13 -0.04 7.74 7.81 1av8B1 ALA 228 H 0.03 0.23 -0.40 -0.55 8.40 7.72 1av8B1 ALA 228 HA -0.01 0.01 0.32 -0.75 4.34 3.91 1av8B1 ALA 228 HB3 0.03 0.06 0.05 -0.04 1.41 1.51 1av8B1 LYS 229 H 0.06 0.40 -0.30 -0.55 8.42 8.03 1av8B1 LYS 229 HA 0.07 0.06 0.43 -0.75 4.32 4.12 1av8B1 LYS 229 HB2 0.05 0.14 0.21 -0.04 1.87 2.23 1av8B1 LYS 229 HB3 0.01 0.04 0.07 -0.04 1.79 1.86 1av8B1 LYS 229 HG2 -0.04 -0.01 -0.01 -0.04 1.46 1.37 1av8B1 LYS 229 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 1av8B1 LYS 229 HD2 0.02 -0.05 0.04 -0.04 1.69 1.66 1av8B1 LYS 229 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 1av8B1 LYS 229 HE2 0.05 -0.01 0.02 -0.04 2.99 3.01 1av8B1 LYS 229 HE3 0.06 0.16 0.10 -0.04 2.99 3.26 1av8B1 ILE 230 H -0.01 0.37 -0.31 -0.55 8.25 7.75 1av8B1 ILE 230 HA -0.30 0.07 0.45 -0.75 4.18 3.64 1av8B1 ILE 230 HB 0.03 0.08 0.10 -0.04 1.89 2.06 1av8B1 ILE 230 HG12 0.15 -0.02 -0.01 -0.04 1.49 1.57 1av8B1 ILE 230 HG13 0.05 0.00 -0.06 -0.04 1.21 1.16 1av8B1 ILE 230 HG23 0.08 -0.01 -0.17 -0.04 0.93 0.79 1av8B1 ILE 230 HD13 0.22 0.01 -0.09 -0.04 0.88 0.98 1av8B1 ILE 231 H -0.06 0.62 -0.01 -0.55 8.25 8.26 1av8B1 ILE 231 HA -0.17 -0.02 0.36 -0.75 4.18 3.60 1av8B1 ILE 231 HB -0.30 0.09 0.07 -0.04 1.89 1.71 1av8B1 ILE 231 HG12 -0.07 0.36 0.04 -0.04 1.49 1.77 1av8B1 ILE 231 HG13 -0.19 -0.07 -0.04 -0.04 1.21 0.86 1av8B1 ILE 231 HG23 -0.51 -0.02 -0.03 -0.04 0.93 0.33 1av8B1 ILE 231 HD13 0.08 -0.03 -0.07 -0.04 0.88 0.83 1av8B1 ARG 232 H 0.04 0.51 -0.38 -0.55 8.46 8.07 1av8B1 ARG 232 HA 0.13 0.03 0.34 -0.75 4.34 4.10 1av8B1 ARG 232 HB2 0.19 0.15 0.17 -0.04 1.90 2.36 1av8B1 ARG 232 HB3 -0.08 0.17 0.14 -0.04 1.80 1.99 1av8B1 ARG 232 HG2 -0.04 -0.04 -0.01 -0.04 1.67 1.54 1av8B1 ARG 232 HG3 -0.04 0.02 0.04 -0.04 1.67 1.64 1av8B1 ARG 232 HD2 0.33 -0.08 0.04 -0.04 3.22 3.47 1av8B1 ARG 232 HD3 0.24 -0.08 -0.00 -0.04 3.22 3.33 1av8B1 LEU 233 H -0.39 0.39 -0.20 -0.55 8.37 7.62 1av8B1 LEU 233 HA -0.48 0.06 0.44 -0.75 4.35 3.62 1av8B1 LEU 233 HB2 -1.46 0.10 0.13 -0.04 1.64 0.37 1av8B1 LEU 233 HB3 -2.14 -0.02 -0.02 -0.04 1.64 -0.58 1av8B1 LEU 233 HG -0.49 0.05 0.05 -0.04 1.64 1.21 1av8B1 LEU 233 HD13 -0.69 -0.03 -0.06 -0.04 0.93 0.12 1av8B1 LEU 233 HD23 -0.54 0.00 -0.01 -0.04 0.89 0.30 1av8B1 ILE 234 H -0.40 0.53 -0.10 -0.55 8.25 7.73 1av8B1 ILE 234 HA -0.18 0.05 0.51 -0.75 4.18 3.81 1av8B1 ILE 234 HB -0.26 0.04 0.13 -0.04 1.89 1.75 1av8B1 ILE 234 HG12 -0.30 -0.02 -0.00 -0.04 1.49 1.13 1av8B1 ILE 234 HG13 -0.12 0.19 -0.02 -0.04 1.21 1.22 1av8B1 ILE 234 HG23 -0.40 -0.02 -0.13 -0.04 0.93 0.34 1av8B1 ILE 234 HD13 -0.11 -0.02 -0.08 -0.04 0.88 0.63 1av8B1 ALA 235 H -0.41 0.82 -0.11 -0.55 8.40 8.16 1av8B1 ALA 235 HA -0.37 -0.04 0.36 -0.75 4.34 3.54 1av8B1 ALA 235 HB3 -0.56 0.03 0.09 -0.04 1.41 0.93 1av8B1 ARG 236 H -0.19 0.48 -0.23 -0.55 8.46 7.97 1av8B1 ARG 236 HA -0.06 -0.06 0.37 -0.75 4.34 3.84 1av8B1 ARG 236 HB2 -0.25 0.15 0.16 -0.04 1.90 1.92 1av8B1 ARG 236 HB3 -0.26 0.15 0.11 -0.04 1.80 1.75 1av8B1 ARG 236 HG2 -0.34 -0.12 0.08 -0.04 1.67 1.24 1av8B1 ARG 236 HG3 -0.38 0.17 0.04 -0.04 1.67 1.46 1av8B1 ARG 236 HD2 -0.67 0.06 -0.05 -0.04 3.22 2.51 1av8B1 ARG 236 HD3 -2.71 -0.07 -0.06 -0.04 3.22 0.34 1av8B1 ASP 237 H 0.01 0.39 -0.32 -0.55 8.40 7.94 1av8B1 ASP 237 HA 0.24 0.04 0.48 -0.75 4.63 4.64 1av8B1 ASP 237 HB2 0.29 0.14 0.16 -0.04 2.71 3.26 1av8B1 ASP 237 HB3 0.15 -0.10 -0.02 -0.04 2.70 2.69 1av8B1 GLU 238 H -0.03 0.64 -0.04 -0.55 8.60 8.63 1av8B1 GLU 238 HA -0.15 -0.05 0.39 -0.75 4.29 3.73 1av8B1 GLU 238 HB2 0.08 0.10 0.10 -0.04 2.09 2.34 1av8B1 GLU 238 HB3 0.21 0.09 0.07 -0.04 1.99 2.33 1av8B1 GLU 238 HG2 0.15 -0.00 -0.00 -0.04 2.34 2.45 1av8B1 GLU 238 HG3 0.30 -0.01 0.00 -0.04 2.34 2.60 1av8B1 ALA 239 H 0.13 0.52 -0.35 -0.55 8.40 8.15 1av8B1 ALA 239 HA 0.23 -0.00 0.34 -0.75 4.34 4.16 1av8B1 ALA 239 HB3 0.16 0.05 0.07 -0.04 1.41 1.65 1av8B1 LEU 240 H 0.14 0.39 -0.20 -0.55 8.37 8.16 1av8B1 LEU 240 HA 0.08 -0.02 0.39 -0.75 4.35 4.04 1av8B1 LEU 240 HB2 0.36 0.20 0.18 -0.04 1.64 2.33 1av8B1 LEU 240 HB3 0.23 -0.10 0.04 -0.04 1.64 1.77 1av8B1 LEU 240 HG 0.37 0.20 0.12 -0.04 1.64 2.29 1av8B1 LEU 240 HD13 0.26 0.01 -0.06 -0.04 0.93 1.10 1av8B1 LEU 240 HD23 0.13 -0.03 -0.01 -0.04 0.89 0.94 1av8B1 HIS 241 H 0.11 0.54 -0.13 -0.55 8.41 8.39 1av8B1 HIS 241 HA -0.10 -0.03 0.33 -0.75 4.63 4.09 1av8B1 HIS 241 HB2 0.17 0.12 0.16 -0.04 3.26 3.67 1av8B1 HIS 241 HB3 -0.02 -0.07 0.02 -0.04 3.20 3.08 1av8B1 HIS 241 HD2 0.37 -0.12 -0.08 -0.04 6.97 7.10 1av8B1 HIS 241 HE1 0.16 -0.02 -0.14 -0.04 7.75 7.70 1av8B1 LEU 242 H 0.18 0.72 -0.10 -0.55 8.37 8.62 1av8B1 LEU 242 HA 0.09 -0.02 0.36 -0.75 4.35 4.02 1av8B1 LEU 242 HB2 0.10 -0.05 0.05 -0.04 1.64 1.70 1av8B1 LEU 242 HB3 0.19 0.01 -0.07 -0.04 1.64 1.73 1av8B1 LEU 242 HG 0.04 -0.03 -0.04 -0.04 1.64 1.57 1av8B1 LEU 242 HD13 0.25 0.07 -0.08 -0.04 0.93 1.13 1av8B1 LEU 242 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 1av8B1 THR 243 H 0.07 0.58 -0.20 -0.55 8.28 8.18 1av8B1 THR 243 HA 0.07 0.00 0.39 -0.75 4.39 4.10 1av8B1 THR 243 HB -0.04 0.17 0.16 -0.04 4.32 4.57 1av8B1 THR 243 HG23 -0.01 -0.04 -0.07 -0.04 1.22 1.06 1av8B1 GLY 244 H -0.03 0.58 -0.25 -0.55 8.43 8.18 1av8B1 GLY 244 HA2 -0.13 -0.07 0.37 -0.51 4.01 3.67 1av8B1 GLY 244 HA3 -0.02 0.09 0.30 -0.51 4.01 3.87 1av8B1 THR 245 H -0.03 0.45 -0.09 -0.55 8.28 8.07 1av8B1 THR 245 HA 0.12 -0.02 0.42 -0.75 4.39 4.16 1av8B1 THR 245 HB 0.07 0.01 -0.00 -0.04 4.32 4.36 1av8B1 THR 245 HG23 0.08 -0.01 -0.02 -0.04 1.22 1.22 1av8B1 GLN 246 H 0.06 0.62 -0.21 -0.55 8.47 8.38 1av8B1 GLN 246 HA 0.01 0.04 0.49 -0.75 4.36 4.15 1av8B1 GLN 246 HB2 0.02 0.06 0.22 -0.04 2.15 2.41 1av8B1 GLN 246 HB3 -0.08 0.01 0.03 -0.04 2.02 1.94 1av8B1 GLN 246 HG2 -0.00 -0.03 -0.03 -0.04 2.40 2.30 1av8B1 GLN 246 HG3 0.03 0.22 0.01 -0.04 2.39 2.61 1av8B1 GLN 246 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.84 1av8B1 GLN 246 HE22 -0.01 -0.00 -0.05 -0.04 7.69 7.59 1av8B1 HIS 247 H 0.16 0.67 0.02 -0.55 8.41 8.72 1av8B1 HIS 247 HA -0.07 0.00 0.25 -0.75 4.63 4.05 1av8B1 HIS 247 HB2 -0.18 0.16 0.15 -0.04 3.26 3.35 1av8B1 HIS 247 HB3 -0.26 -0.12 -0.02 -0.04 3.20 2.76 1av8B1 HIS 247 HD2 -0.20 -0.06 0.01 -0.04 6.97 6.67 1av8B1 HIS 247 HE1 -0.11 0.01 0.00 -0.04 7.75 7.61 1av8B1 MET 248 H 0.19 0.49 -0.31 -0.55 8.47 8.30 1av8B1 MET 248 HA 0.28 -0.05 0.47 -0.75 4.52 4.47 1av8B1 MET 248 HB2 0.21 0.12 0.18 -0.04 2.15 2.62 1av8B1 MET 248 HB3 0.30 -0.06 -0.00 -0.04 2.03 2.22 1av8B1 MET 248 HG2 0.40 -0.12 0.02 -0.04 2.63 2.89 1av8B1 MET 248 HG3 0.44 0.29 0.06 -0.04 2.56 3.31 1av8B1 MET 248 HE3 0.37 -0.02 -0.20 -0.04 2.10 2.21 1av8B1 LEU 249 H 0.08 0.67 -0.04 -0.55 8.37 8.54 1av8B1 LEU 249 HA 0.09 -0.06 0.37 -0.75 4.35 4.00 1av8B1 LEU 249 HB2 0.00 0.20 0.26 -0.04 1.64 2.06 1av8B1 LEU 249 HB3 -0.04 -0.03 0.05 -0.04 1.64 1.58 1av8B1 LEU 249 HG -0.02 0.02 0.08 -0.04 1.64 1.68 1av8B1 LEU 249 HD13 -0.03 0.02 -0.12 -0.04 0.93 0.76 1av8B1 LEU 249 HD23 -0.45 -0.04 -0.03 -0.04 0.89 0.33 1av8B1 ASN 250 H 0.01 0.65 -0.15 -0.55 8.53 8.50 1av8B1 ASN 250 HA 0.02 0.06 0.52 -0.75 4.76 4.61 1av8B1 ASN 250 HB2 -0.10 0.02 0.03 -0.04 2.88 2.78 1av8B1 ASN 250 HB3 -0.07 -0.06 -0.00 -0.04 2.79 2.62 1av8B1 ASN 250 HD21 -0.10 0.47 0.15 -0.04 7.03 7.50 1av8B1 ASN 250 HD22 -0.19 -0.13 -0.07 -0.04 7.74 7.31 1av8B1 LEU 251 H 0.02 0.61 -0.11 -0.55 8.37 8.34 1av8B1 LEU 251 HA -0.03 0.02 0.48 -0.75 4.35 4.06 1av8B1 LEU 251 HB2 -0.03 0.27 0.27 -0.04 1.64 2.11 1av8B1 LEU 251 HB3 -0.08 -0.10 -0.04 -0.04 1.64 1.37 1av8B1 LEU 251 HG -0.58 -0.03 -0.01 -0.04 1.64 0.98 1av8B1 LEU 251 HD13 -0.11 0.00 -0.00 -0.04 0.93 0.78 1av8B1 LEU 251 HD23 -0.46 0.00 -0.02 -0.04 0.89 0.36 1av8B1 LEU 252 H 0.12 0.59 -0.14 -0.55 8.37 8.40 1av8B1 LEU 252 HA 0.12 -0.10 0.41 -0.75 4.35 4.03 1av8B1 LEU 252 HB2 0.30 0.18 0.12 -0.04 1.64 2.20 1av8B1 LEU 252 HB3 0.20 -0.06 -0.05 -0.04 1.64 1.68 1av8B1 LEU 252 HG 0.24 0.16 0.05 -0.04 1.64 2.05 1av8B1 LEU 252 HD13 0.23 -0.01 -0.09 -0.04 0.93 1.02 1av8B1 LEU 252 HD23 0.26 -0.05 0.00 -0.04 0.89 1.06 1av8B1 ARG 253 H 0.13 0.56 -0.10 -0.55 8.46 8.50 1av8B1 ARG 253 HA -0.01 0.02 0.50 -0.75 4.34 4.10 1av8B1 ARG 253 HB2 0.04 -0.03 0.06 -0.04 1.90 1.93 1av8B1 ARG 253 HB3 0.17 0.00 0.11 -0.04 1.80 2.04 1av8B1 ARG 253 HG2 0.09 0.19 0.08 -0.04 1.67 1.99 1av8B1 ARG 253 HG3 0.04 0.08 0.16 -0.04 1.67 1.91 1av8B1 ARG 253 HD2 0.01 -0.03 -0.07 -0.04 3.22 3.09 1av8B1 ARG 253 HD3 0.01 -0.05 -0.08 -0.04 3.22 3.06 1av8B1 SER 254 H 0.03 0.47 -0.22 -0.55 8.46 8.19 1av8B1 SER 254 HA 0.01 0.10 0.47 -0.75 4.49 4.32 1av8B1 SER 254 HB2 0.01 -0.04 0.17 -0.04 3.95 4.04 1av8B1 SER 254 HB3 0.01 0.08 0.14 -0.04 3.93 4.11 1av8B1 GLY 255 H 0.03 0.30 -0.79 -0.55 8.43 7.43 1av8B1 GLY 255 HA2 0.04 0.03 0.25 -0.51 4.01 3.82 1av8B1 GLY 255 HA3 0.02 0.06 0.32 -0.51 4.01 3.90 1av8B1 ALA 256 H 0.06 0.16 -0.64 -0.55 8.40 7.43 1av8B1 ALA 256 HA 0.08 0.10 0.35 -0.75 4.34 4.11 1av8B1 ALA 256 HB3 0.09 0.01 0.07 -0.04 1.41 1.53 1av8B1 ASP 257 H 0.11 -0.05 -0.85 -0.55 8.40 7.06 1av8B1 ASP 257 HA 0.23 0.25 0.90 -0.75 4.63 5.25 1av8B1 ASP 257 HB2 0.21 0.02 -0.16 -0.04 2.71 2.74 1av8B1 ASP 257 HB3 0.17 -0.09 0.04 -0.04 2.70 2.78 1av8B1 ASP 258 H 0.12 0.19 0.06 -0.55 8.40 8.21 1av8B1 ASP 258 HA 0.08 0.29 0.85 -0.75 4.63 5.10 1av8B1 ASP 258 HB2 0.14 0.13 0.01 -0.04 2.71 2.95 1av8B1 ASP 258 HB3 0.13 -0.05 0.16 -0.04 2.70 2.91 1av8B1 PRO 259 HA 0.01 0.10 0.66 -0.51 4.44 4.71 1av8B1 PRO 259 HB2 0.01 -0.01 0.06 -0.04 2.28 2.30 1av8B1 PRO 259 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1av8B1 PRO 259 HG2 0.03 0.05 0.07 -0.04 2.03 2.14 1av8B1 PRO 259 HG3 0.03 0.24 0.06 -0.04 2.03 2.32 1av8B1 PRO 259 HD2 0.04 0.07 0.23 -0.04 3.68 3.98 1av8B1 PRO 259 HD3 0.06 0.33 0.01 -0.04 3.65 4.01 1av8B1 GLU 260 H 0.00 0.17 -0.11 -0.55 8.60 8.12 1av8B1 GLU 260 HA -0.04 0.11 0.49 -0.75 4.29 4.09 1av8B1 GLU 260 HB2 -0.03 0.04 0.10 -0.04 2.09 2.16 1av8B1 GLU 260 HB3 -0.05 0.04 -0.01 -0.04 1.99 1.93 1av8B1 GLU 260 HG2 -0.08 -0.02 0.06 -0.04 2.34 2.26 1av8B1 GLU 260 HG3 -0.05 0.03 0.07 -0.04 2.34 2.34 1av8B1 MET 261 H -0.01 0.17 -0.45 -0.55 8.47 7.63 1av8B1 MET 261 HA -0.10 0.02 0.42 -0.75 4.52 4.11 1av8B1 MET 261 HB2 0.04 0.33 0.29 -0.04 2.15 2.77 1av8B1 MET 261 HB3 -0.00 0.07 0.00 -0.04 2.03 2.07 1av8B1 MET 261 HG2 0.05 -0.08 0.02 -0.04 2.63 2.58 1av8B1 MET 261 HG3 0.14 -0.02 0.04 -0.04 2.56 2.68 1av8B1 MET 261 HE3 0.15 0.03 -0.00 -0.04 2.10 2.23 1av8B1 ALA 262 H -0.02 0.18 0.01 -0.55 8.40 8.02 1av8B1 ALA 262 HA -0.06 0.14 0.54 -0.75 4.34 4.21 1av8B1 ALA 262 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 1av8B1 GLU 263 H -0.06 0.29 -0.39 -0.55 8.60 7.89 1av8B1 GLU 263 HA -0.05 0.05 0.46 -0.75 4.29 4.00 1av8B1 GLU 263 HB2 -0.06 0.15 0.17 -0.04 2.09 2.31 1av8B1 GLU 263 HB3 -0.05 -0.05 0.01 -0.04 1.99 1.85 1av8B1 GLU 263 HG2 -0.03 -0.02 0.04 -0.04 2.34 2.29 1av8B1 GLU 263 HG3 -0.03 0.12 0.08 -0.04 2.34 2.47 1av8B1 ILE 264 H -0.12 0.43 -0.07 -0.55 8.25 7.95 1av8B1 ILE 264 HA -0.11 -0.04 0.33 -0.75 4.18 3.60 1av8B1 ILE 264 HB -0.25 0.16 0.11 -0.04 1.89 1.87 1av8B1 ILE 264 HG12 -0.11 0.19 0.18 -0.04 1.49 1.71 1av8B1 ILE 264 HG13 -0.12 -0.09 -0.07 -0.04 1.21 0.89 1av8B1 ILE 264 HG23 -0.15 -0.02 -0.12 -0.04 0.93 0.60 1av8B1 ILE 264 HD13 -0.10 -0.04 -0.00 -0.04 0.88 0.70 1av8B1 ALA 265 H -0.27 0.56 -0.32 -0.55 8.40 7.82 1av8B1 ALA 265 HA -0.59 -0.01 0.38 -0.75 4.34 3.36 1av8B1 ALA 265 HB3 -0.16 0.07 0.13 -0.04 1.41 1.41 1av8B1 GLU 266 H -0.09 0.44 -0.07 -0.55 8.60 8.34 1av8B1 GLU 266 HA -0.02 0.02 0.53 -0.75 4.29 4.06 1av8B1 GLU 266 HB2 -0.04 0.15 0.24 -0.04 2.09 2.39 1av8B1 GLU 266 HB3 -0.03 -0.06 0.07 -0.04 1.99 1.93 1av8B1 GLU 266 HG2 -0.03 0.00 0.08 -0.04 2.34 2.35 1av8B1 GLU 266 HG3 -0.02 -0.05 0.09 -0.04 2.34 2.32 1av8B1 GLU 267 H -0.06 0.50 -0.11 -0.55 8.60 8.38 1av8B1 GLU 267 HA -0.02 0.04 0.47 -0.75 4.29 4.02 1av8B1 GLU 267 HB2 -0.05 0.08 0.03 -0.04 2.09 2.11 1av8B1 GLU 267 HB3 -0.03 -0.07 0.12 -0.04 1.99 1.97 1av8B1 GLU 267 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.24 1av8B1 GLU 267 HG3 -0.05 0.14 0.02 -0.04 2.34 2.41 1av8B1 CYS 268 H -0.02 0.36 -0.64 -0.55 8.50 7.66 1av8B1 CYS 268 HA 0.04 0.11 1.04 -0.75 4.58 5.02 1av8B1 CYS 268 HB2 0.08 0.22 0.07 -0.04 2.97 3.31 1av8B1 CYS 268 HB3 0.12 -0.17 0.08 -0.04 2.97 2.96 1av8B1 LYS 269 H 0.02 0.34 0.02 -0.55 8.42 8.25 1av8B1 LYS 269 HA 0.07 0.08 0.39 -0.75 4.32 4.11 1av8B1 LYS 269 HB2 -0.00 -0.00 0.17 -0.04 1.87 1.99 1av8B1 LYS 269 HB3 -0.00 -0.03 0.07 -0.04 1.79 1.78 1av8B1 LYS 269 HG2 0.01 0.12 0.19 -0.04 1.46 1.74 1av8B1 LYS 269 HG3 -0.01 -0.00 0.15 -0.04 1.46 1.55 1av8B1 LYS 269 HD2 0.03 -0.03 0.09 -0.04 1.69 1.74 1av8B1 LYS 269 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 1av8B1 LYS 269 HE2 -0.02 -0.04 0.05 -0.04 2.99 2.95 1av8B1 LYS 269 HE3 -0.02 -0.09 0.06 -0.04 2.99 2.89 1av8B1 GLN 270 H 0.02 0.14 -0.33 -0.55 8.47 7.75 1av8B1 GLN 270 HA 0.03 0.07 0.47 -0.75 4.36 4.17 1av8B1 GLN 270 HB2 0.00 0.03 0.09 -0.04 2.15 2.23 1av8B1 GLN 270 HB3 0.02 0.02 -0.03 -0.04 2.02 1.99 1av8B1 GLN 270 HG2 -0.07 0.01 0.01 -0.04 2.40 2.31 1av8B1 GLN 270 HG3 -0.04 0.02 0.01 -0.04 2.39 2.34 1av8B1 GLN 270 HE21 0.02 0.00 -0.00 -0.04 6.97 6.95 1av8B1 GLN 270 HE22 0.03 0.01 -0.04 -0.04 7.69 7.64 1av8B1 GLU 271 H 0.06 0.17 0.01 -0.55 8.60 8.30 1av8B1 GLU 271 HA 0.09 0.00 0.39 -0.75 4.29 4.01 1av8B1 GLU 271 HB2 0.09 0.09 0.12 -0.04 2.09 2.34 1av8B1 GLU 271 HB3 0.09 -0.03 0.09 -0.04 1.99 2.09 1av8B1 GLU 271 HG2 0.05 -0.02 0.07 -0.04 2.34 2.39 1av8B1 GLU 271 HG3 0.05 -0.04 0.15 -0.04 2.34 2.45 1av8B1 CYS 272 H 0.12 0.69 -0.26 -0.55 8.50 8.50 1av8B1 CYS 272 HA 0.11 0.01 0.53 -0.75 4.58 4.47 1av8B1 CYS 272 HB2 0.14 0.14 0.03 -0.04 2.97 3.24 1av8B1 CYS 272 HB3 0.14 -0.01 -0.03 -0.04 2.97 3.03 1av8B1 TYR 273 H 0.21 0.60 0.05 -0.55 8.29 8.60 1av8B1 TYR 273 HA 0.01 0.02 0.45 -0.75 4.56 4.28 1av8B1 TYR 273 HB2 -0.02 0.07 0.22 -0.04 3.06 3.30 1av8B1 TYR 273 HB3 0.00 0.11 0.28 -0.04 2.98 3.33 1av8B1 TYR 273 HD2 -0.05 -0.04 -0.07 -0.04 7.15 6.96 1av8B1 TYR 273 HE2 -0.09 0.08 -0.14 -0.04 6.85 6.67 1av8B1 ASP 274 H 0.21 0.62 -0.19 -0.55 8.40 8.49 1av8B1 ASP 274 HA 0.10 0.00 0.42 -0.75 4.63 4.40 1av8B1 ASP 274 HB2 0.11 0.12 0.12 -0.04 2.71 3.02 1av8B1 ASP 274 HB3 0.09 -0.06 -0.02 -0.04 2.70 2.67 1av8B1 LEU 275 H 0.09 0.49 -0.12 -0.55 8.37 8.28 1av8B1 LEU 275 HA 0.04 0.01 0.51 -0.75 4.35 4.16 1av8B1 LEU 275 HB2 -0.03 -0.06 0.10 -0.04 1.64 1.61 1av8B1 LEU 275 HB3 0.05 0.09 0.18 -0.04 1.64 1.92 1av8B1 LEU 275 HG 0.01 0.21 0.18 -0.04 1.64 1.99 1av8B1 LEU 275 HD13 -0.41 -0.02 -0.31 -0.04 0.93 0.15 1av8B1 LEU 275 HD23 -0.31 -0.01 0.04 -0.04 0.89 0.57 1av8B1 PHE 276 H 0.16 0.60 -0.14 -0.55 8.34 8.41 1av8B1 PHE 276 HA -0.07 -0.02 0.34 -0.75 4.62 4.12 1av8B1 PHE 276 HB2 -0.15 0.17 0.18 -0.04 3.15 3.32 1av8B1 PHE 276 HB3 -0.17 -0.01 -0.03 -0.04 3.06 2.82 1av8B1 PHE 276 HD2 -0.07 0.06 -0.02 -0.04 7.28 7.21 1av8B1 PHE 276 HE2 -0.07 -0.02 -0.09 -0.04 7.38 7.16 1av8B1 PHE 276 HZ -0.06 0.00 -0.15 -0.04 7.32 7.07 1av8B1 VAL 277 H -0.08 0.65 -0.05 -0.55 8.24 8.21 1av8B1 VAL 277 HA -0.04 -0.01 0.43 -0.75 4.13 3.76 1av8B1 VAL 277 HB -0.14 0.10 0.18 -0.04 2.12 2.22 1av8B1 VAL 277 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 1av8B1 VAL 277 HG23 -0.62 0.01 0.05 -0.04 0.95 0.35 1av8B1 GLN 278 H 0.01 0.67 -0.21 -0.55 8.47 8.40 1av8B1 GLN 278 HA 0.04 -0.04 0.37 -0.75 4.36 3.98 1av8B1 GLN 278 HB2 0.04 0.04 0.14 -0.04 2.15 2.33 1av8B1 GLN 278 HB3 0.03 0.13 0.20 -0.04 2.02 2.34 1av8B1 GLN 278 HG2 0.02 -0.01 -0.18 -0.04 2.40 2.19 1av8B1 GLN 278 HG3 0.03 -0.07 0.06 -0.04 2.39 2.37 1av8B1 GLN 278 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.93 1av8B1 GLN 278 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1av8B1 ALA 279 H -0.02 0.63 -0.19 -0.55 8.40 8.28 1av8B1 ALA 279 HA -0.01 -0.01 0.43 -0.75 4.34 3.99 1av8B1 ALA 279 HB3 -0.09 0.05 0.12 -0.04 1.41 1.45 1av8B1 ALA 280 H 0.07 0.58 -0.08 -0.55 8.40 8.42 1av8B1 ALA 280 HA 0.08 -0.03 0.34 -0.75 4.34 3.97 1av8B1 ALA 280 HB3 0.23 0.04 0.08 -0.04 1.41 1.71 1av8B1 GLN 281 H 0.09 0.56 -0.23 -0.55 8.47 8.34 1av8B1 GLN 281 HA 0.09 -0.02 0.42 -0.75 4.36 4.09 1av8B1 GLN 281 HB2 0.09 0.11 0.12 -0.04 2.15 2.43 1av8B1 GLN 281 HB3 0.06 0.10 0.13 -0.04 2.02 2.28 1av8B1 GLN 281 HG2 0.07 0.00 0.01 -0.04 2.40 2.43 1av8B1 GLN 281 HG3 0.06 -0.04 -0.02 -0.04 2.39 2.35 1av8B1 GLN 281 HE21 0.07 -0.01 0.00 -0.04 6.97 6.98 1av8B1 GLN 281 HE22 0.06 -0.02 0.01 -0.04 7.69 7.70 1av8B1 GLN 282 H 0.04 0.65 -0.06 -0.55 8.47 8.56 1av8B1 GLN 282 HA 0.04 -0.02 0.36 -0.75 4.36 4.00 1av8B1 GLN 282 HB2 0.00 0.18 0.20 -0.04 2.15 2.49 1av8B1 GLN 282 HB3 -0.02 -0.06 0.01 -0.04 2.02 1.90 1av8B1 GLN 282 HG2 0.01 -0.08 0.03 -0.04 2.40 2.33 1av8B1 GLN 282 HG3 0.02 0.34 0.10 -0.04 2.39 2.81 1av8B1 GLN 282 HE21 0.00 0.04 0.02 -0.04 6.97 6.99 1av8B1 GLN 282 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.59 1av8B1 GLU 283 H 0.05 0.63 -0.12 -0.55 8.60 8.62 1av8B1 GLU 283 HA 0.10 0.00 0.44 -0.75 4.29 4.08 1av8B1 GLU 283 HB2 0.08 0.14 0.10 -0.04 2.09 2.37 1av8B1 GLU 283 HB3 0.13 -0.07 0.01 -0.04 1.99 2.01 1av8B1 GLU 283 HG2 0.03 0.22 -0.03 -0.04 2.34 2.52 1av8B1 GLU 283 HG3 0.06 -0.03 -0.09 -0.04 2.34 2.23 1av8B1 LYS 284 H 0.08 0.56 -0.21 -0.55 8.42 8.30 1av8B1 LYS 284 HA 0.10 -0.02 0.52 -0.75 4.32 4.16 1av8B1 LYS 284 HB2 0.06 0.16 0.22 -0.04 1.87 2.26 1av8B1 LYS 284 HB3 0.04 -0.09 0.07 -0.04 1.79 1.77 1av8B1 LYS 284 HG2 -0.01 -0.11 0.10 -0.04 1.46 1.40 1av8B1 LYS 284 HG3 0.01 0.05 0.06 -0.04 1.46 1.54 1av8B1 LYS 284 HD2 -0.19 -0.03 -0.06 -0.04 1.69 1.37 1av8B1 LYS 284 HD3 0.01 0.03 -0.10 -0.04 1.68 1.58 1av8B1 LYS 284 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1av8B1 LYS 284 HE3 -0.11 -0.04 0.01 -0.04 2.99 2.81 1av8B1 ASP 285 H 0.10 0.61 -0.10 -0.55 8.40 8.46 1av8B1 ASP 285 HA 0.09 -0.01 0.45 -0.75 4.63 4.41 1av8B1 ASP 285 HB2 0.09 0.17 0.15 -0.04 2.71 3.08 1av8B1 ASP 285 HB3 0.08 -0.08 0.07 -0.04 2.70 2.74 1av8B1 TRP 286 H 0.27 0.41 -0.35 -0.55 7.97 7.75 1av8B1 TRP 286 HA -0.01 0.01 0.48 -0.75 4.62 4.34 1av8B1 TRP 286 HB2 -0.15 0.08 0.09 -0.04 3.23 3.21 1av8B1 TRP 286 HB3 -0.04 0.21 0.18 -0.04 3.23 3.54 1av8B1 TRP 286 HD1 -0.04 0.03 -0.11 -0.04 7.22 7.06 1av8B1 TRP 286 HE1 -0.08 -0.01 -0.09 -0.04 10.20 9.98 1av8B1 TRP 286 HE3 -0.25 0.04 -0.03 -0.04 7.59 7.30 1av8B1 TRP 286 HZ2 -0.10 0.08 -0.33 -0.04 7.44 7.05 1av8B1 TRP 286 HZ3 -0.47 -0.10 -0.18 -0.04 7.13 6.34 1av8B1 TRP 286 HH2 -0.07 -0.00 -0.07 -0.04 7.19 7.01 1av8B1 ALA 287 H 0.21 0.50 -0.20 -0.55 8.40 8.36 1av8B1 ALA 287 HA 0.03 -0.01 0.34 -0.75 4.34 3.95 1av8B1 ALA 287 HB3 0.19 0.05 0.09 -0.04 1.41 1.71 1av8B1 ASP 288 H 0.09 0.32 -0.49 -0.55 8.40 7.77 1av8B1 ASP 288 HA 0.09 -0.02 0.38 -0.75 4.63 4.33 1av8B1 ASP 288 HB2 0.08 0.20 0.17 -0.04 2.71 3.13 1av8B1 ASP 288 HB3 0.07 0.00 -0.07 -0.04 2.70 2.66 1av8B1 TYR 289 H 0.07 0.40 -0.12 -0.55 8.29 8.10 1av8B1 TYR 289 HA -0.09 -0.01 0.40 -0.75 4.56 4.10 1av8B1 TYR 289 HB2 -0.10 0.01 0.15 -0.04 3.06 3.08 1av8B1 TYR 289 HB3 -0.54 0.22 0.19 -0.04 2.98 2.81 1av8B1 TYR 289 HD2 -0.86 0.03 -0.04 -0.04 7.15 6.24 1av8B1 TYR 289 HE2 -0.13 -0.02 -0.03 -0.04 6.85 6.63 1av8B1 LEU 290 H -0.45 0.55 -0.20 -0.55 8.37 7.72 1av8B1 LEU 290 HA -0.73 0.03 0.42 -0.75 4.35 3.32 1av8B1 LEU 290 HB2 -0.62 0.08 0.10 -0.04 1.64 1.15 1av8B1 LEU 290 HB3 -1.13 -0.02 -0.09 -0.04 1.64 0.35 1av8B1 LEU 290 HG -0.58 -0.00 0.04 -0.04 1.64 1.06 1av8B1 LEU 290 HD13 -1.18 0.01 -0.08 -0.04 0.93 -0.37 1av8B1 LEU 290 HD23 -0.32 -0.01 -0.10 -0.04 0.89 0.42 1av8B1 PHE 291 H -0.09 0.46 -0.24 -0.55 8.34 7.91 1av8B1 PHE 291 HA -0.02 0.28 0.74 -0.75 4.62 4.86 1av8B1 PHE 291 HB2 -0.04 0.10 0.07 -0.04 3.15 3.24 1av8B1 PHE 291 HB3 -0.02 -0.14 0.07 -0.04 3.06 2.93 1av8B1 PHE 291 HD2 -0.02 0.26 0.00 -0.04 7.28 7.49 1av8B1 PHE 291 HE2 -0.02 0.04 -0.16 -0.04 7.38 7.20 1av8B1 PHE 291 HZ -0.02 0.01 -0.23 -0.04 7.32 7.05 1av8B1 ARG 292 H -0.09 0.34 -0.38 -0.55 8.46 7.77 1av8B1 ARG 292 HA -0.00 0.01 0.39 -0.75 4.34 3.99 1av8B1 ARG 292 HB2 -0.07 -0.07 0.06 -0.04 1.90 1.78 1av8B1 ARG 292 HB3 -0.07 0.10 0.13 -0.04 1.80 1.92 1av8B1 ARG 292 HG2 -0.29 0.31 0.06 -0.04 1.67 1.71 1av8B1 ARG 292 HG3 -0.23 -0.08 -0.03 -0.04 1.67 1.29 1av8B1 ARG 292 HD2 -0.13 -0.06 -0.00 -0.04 3.22 2.98 1av8B1 ARG 292 HD3 -0.23 0.02 0.07 -0.04 3.22 3.04 1av8B1 ASP 293 H -0.08 0.17 -0.25 -0.55 8.40 7.69 1av8B1 ASP 293 HA -0.08 0.15 0.67 -0.75 4.63 4.63 1av8B1 ASP 293 HB2 -0.04 0.03 0.05 -0.04 2.71 2.70 1av8B1 ASP 293 HB3 -0.07 -0.06 0.17 -0.04 2.70 2.70 1av8B1 GLY 294 H 0.05 0.41 -0.38 -0.55 8.43 7.95 1av8B1 GLY 294 HA2 -0.02 -0.05 0.33 -0.51 4.01 3.76 1av8B1 GLY 294 HA3 -0.19 0.19 0.93 -0.51 4.01 4.42 1av8B1 SER 295 H 0.05 0.05 0.15 -0.55 8.46 8.16 1av8B1 SER 295 HA 0.47 0.18 0.76 -0.75 4.49 5.15 1av8B1 SER 295 HB2 -0.03 0.20 0.39 -0.04 3.95 4.46 1av8B1 SER 295 HB3 -0.11 -0.16 0.22 -0.04 3.93 3.83 1av8B1 MET 296 H 0.09 0.54 0.31 -0.55 8.47 8.87 1av8B1 MET 296 HA 0.09 0.12 0.66 -0.75 4.52 4.64 1av8B1 MET 296 HB2 -0.07 -0.05 0.14 -0.04 2.15 2.14 1av8B1 MET 296 HB3 0.01 0.05 -0.16 -0.04 2.03 1.89 1av8B1 MET 296 HG2 0.11 -0.04 -0.06 -0.04 2.63 2.60 1av8B1 MET 296 HG3 -0.08 0.15 -0.26 -0.04 2.56 2.33 1av8B1 MET 296 HE3 -0.68 0.06 -0.16 -0.04 2.10 1.28 1av8B1 ILE 297 H -0.03 0.15 0.14 -0.55 8.25 7.97 1av8B1 ILE 297 HA -0.02 0.01 0.52 -0.75 4.18 3.92 1av8B1 ILE 297 HB -0.06 0.03 0.16 -0.04 1.89 1.98 1av8B1 ILE 297 HG12 -0.02 -0.01 0.06 -0.04 1.49 1.48 1av8B1 ILE 297 HG13 -0.01 -0.04 0.08 -0.04 1.21 1.20 1av8B1 ILE 297 HG23 -0.07 0.01 -0.11 -0.04 0.93 0.73 1av8B1 ILE 297 HD13 -0.02 0.02 0.04 -0.04 0.88 0.87 1av8B1 GLY 298 H -0.02 0.10 0.18 -0.55 8.43 8.14 1av8B1 GLY 298 HA2 0.04 -0.01 0.35 -0.51 4.01 3.88 1av8B1 GLY 298 HA3 -0.07 0.16 0.40 -0.51 4.01 3.98 1av8B1 LEU 299 H -0.00 0.43 -0.40 -0.55 8.37 7.85 1av8B1 LEU 299 HA 0.04 0.01 0.68 -0.75 4.35 4.33 1av8B1 LEU 299 HB2 0.14 0.12 -0.46 -0.04 1.64 1.41 1av8B1 LEU 299 HB3 0.11 0.00 -0.14 -0.04 1.64 1.58 1av8B1 LEU 299 HG 0.19 -0.05 -0.12 -0.04 1.64 1.62 1av8B1 LEU 299 HD13 0.12 -0.01 -0.02 -0.04 0.93 0.98 1av8B1 LEU 299 HD23 0.21 0.02 -0.17 -0.04 0.89 0.91 1av8B1 ASN 300 H -0.22 0.20 0.20 -0.55 8.53 8.17 1av8B1 ASN 300 HA -1.30 0.21 0.58 -0.75 4.76 3.50 1av8B1 ASN 300 HB2 -0.33 -0.02 0.20 -0.04 2.88 2.68 1av8B1 ASN 300 HB3 -0.21 0.20 -0.11 -0.04 2.79 2.62 1av8B1 ASN 300 HD21 -0.07 0.04 -0.05 -0.04 7.03 6.91 1av8B1 ASN 300 HD22 -0.09 0.12 -0.08 -0.04 7.74 7.65 1av8B1 LYS 301 H -0.62 0.24 0.14 -0.55 8.42 7.63 1av8B1 LYS 301 HA -0.20 0.13 0.34 -0.75 4.32 3.85 1av8B1 LYS 301 HB2 -0.09 0.10 0.11 -0.04 1.87 1.95 1av8B1 LYS 301 HB3 -0.10 -0.03 0.09 -0.04 1.79 1.71 1av8B1 LYS 301 HG2 0.01 -0.06 -0.08 -0.04 1.46 1.29 1av8B1 LYS 301 HG3 0.09 0.08 -0.18 -0.04 1.46 1.40 1av8B1 LYS 301 HD2 0.04 0.06 -0.05 -0.04 1.69 1.69 1av8B1 LYS 301 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 1av8B1 LYS 301 HE2 0.02 0.03 -0.05 -0.04 2.99 2.95 1av8B1 LYS 301 HE3 0.00 -0.05 -0.10 -0.04 2.99 2.80 1av8B1 ASP 302 H -0.14 0.11 -0.09 -0.55 8.40 7.73 1av8B1 ASP 302 HA -0.04 0.12 0.39 -0.75 4.63 4.34 1av8B1 ASP 302 HB2 -0.07 -0.06 0.06 -0.04 2.71 2.61 1av8B1 ASP 302 HB3 -0.04 0.07 -0.06 -0.04 2.70 2.64 1av8B1 ILE 303 H -0.09 0.05 -0.17 -0.55 8.25 7.48 1av8B1 ILE 303 HA -0.01 0.09 0.44 -0.75 4.18 3.94 1av8B1 ILE 303 HB -0.05 -0.14 0.16 -0.04 1.89 1.81 1av8B1 ILE 303 HG12 -0.01 0.07 0.01 -0.04 1.49 1.52 1av8B1 ILE 303 HG13 -0.05 -0.13 0.02 -0.04 1.21 1.00 1av8B1 ILE 303 HG23 0.01 0.05 -0.08 -0.04 0.93 0.88 1av8B1 ILE 303 HD13 0.01 0.02 -0.09 -0.04 0.88 0.78 1av8B1 LEU 304 H -0.06 0.53 -0.17 -0.55 8.37 8.12 1av8B1 LEU 304 HA 0.13 0.05 0.35 -0.75 4.35 4.12 1av8B1 LEU 304 HB2 0.12 0.02 0.06 -0.04 1.64 1.81 1av8B1 LEU 304 HB3 0.14 0.05 0.09 -0.04 1.64 1.88 1av8B1 LEU 304 HG 0.23 -0.02 -0.07 -0.04 1.64 1.74 1av8B1 LEU 304 HD13 0.18 0.01 0.01 -0.04 0.93 1.09 1av8B1 LEU 304 HD23 0.33 -0.00 -0.06 -0.04 0.89 1.12 1av8B1 CYS 305 H 0.02 0.71 0.04 -0.55 8.50 8.73 1av8B1 CYS 305 HA 0.03 0.04 0.45 -0.75 4.58 4.35 1av8B1 CYS 305 HB2 -0.01 0.04 0.16 -0.04 2.97 3.12 1av8B1 CYS 305 HB3 -0.03 -0.04 0.05 -0.04 2.97 2.90 1av8B1 GLN 306 H 0.01 0.53 -0.22 -0.55 8.47 8.24 1av8B1 GLN 306 HA -0.05 0.01 0.50 -0.75 4.36 4.06 1av8B1 GLN 306 HB2 -0.01 0.01 0.13 -0.04 2.15 2.24 1av8B1 GLN 306 HB3 0.01 0.09 0.17 -0.04 2.02 2.25 1av8B1 GLN 306 HG2 0.01 0.03 -0.06 -0.04 2.40 2.33 1av8B1 GLN 306 HG3 -0.01 -0.08 0.08 -0.04 2.39 2.34 1av8B1 GLN 306 HE21 -0.04 -0.05 -0.12 -0.04 6.97 6.72 1av8B1 GLN 306 HE22 -0.04 0.40 0.03 -0.04 7.69 8.04 1av8B1 TYR 307 H 0.15 0.50 -0.09 -0.55 8.29 8.30 1av8B1 TYR 307 HA 0.06 -0.03 0.43 -0.75 4.56 4.26 1av8B1 TYR 307 HB2 -0.02 -0.00 0.16 -0.04 3.06 3.16 1av8B1 TYR 307 HB3 0.04 0.16 0.22 -0.04 2.98 3.36 1av8B1 TYR 307 HD2 0.04 -0.04 -0.02 -0.04 7.15 7.09 1av8B1 TYR 307 HE2 0.14 0.04 -0.19 -0.04 6.85 6.80 1av8B1 VAL 308 H 0.09 0.55 -0.21 -0.55 8.24 8.12 1av8B1 VAL 308 HA -0.05 0.00 0.28 -0.75 4.13 3.61 1av8B1 VAL 308 HB -0.04 0.15 0.15 -0.04 2.12 2.34 1av8B1 VAL 308 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 1av8B1 VAL 308 HG23 0.12 0.05 -0.06 -0.04 0.95 1.03 1av8B1 GLU 309 H -0.16 0.39 -0.28 -0.55 8.60 8.01 1av8B1 GLU 309 HA -0.39 0.00 0.40 -0.75 4.29 3.55 1av8B1 GLU 309 HB2 -0.18 0.11 0.21 -0.04 2.09 2.20 1av8B1 GLU 309 HB3 -0.32 -0.12 0.03 -0.04 1.99 1.54 1av8B1 GLU 309 HG2 -1.64 -0.03 0.01 -0.04 2.34 0.64 1av8B1 GLU 309 HG3 -0.44 0.33 0.15 -0.04 2.34 2.34 1av8B1 TYR 310 H 0.06 0.65 -0.01 -0.55 8.29 8.43 1av8B1 TYR 310 HA -0.02 0.07 0.22 -0.75 4.56 4.08 1av8B1 TYR 310 HB2 -0.03 0.08 -0.07 -0.04 3.06 3.00 1av8B1 TYR 310 HB3 -0.14 0.06 0.12 -0.04 2.98 2.98 1av8B1 TYR 310 HD2 -0.08 0.02 -0.31 -0.04 7.15 6.74 1av8B1 TYR 310 HE2 0.00 0.08 -0.12 -0.04 6.85 6.77 1av8B1 ILE 311 H -0.17 0.70 -0.13 -0.55 8.25 8.09 1av8B1 ILE 311 HA -0.37 -0.00 0.44 -0.75 4.18 3.50 1av8B1 ILE 311 HB -0.52 0.25 0.10 -0.04 1.89 1.68 1av8B1 ILE 311 HG12 -0.29 -0.07 -0.02 -0.04 1.49 1.07 1av8B1 ILE 311 HG13 -0.30 -0.02 -0.03 -0.04 1.21 0.81 1av8B1 ILE 311 HG23 -0.10 0.01 -0.05 -0.04 0.93 0.76 1av8B1 ILE 311 HD13 -0.21 0.02 0.05 -0.04 0.88 0.70 1av8B1 THR 312 H -0.04 0.60 -0.13 -0.55 8.28 8.16 1av8B1 THR 312 HA 0.05 -0.03 0.26 -0.75 4.39 3.93 1av8B1 THR 312 HB 0.29 0.09 0.16 -0.04 4.32 4.81 1av8B1 THR 312 HG23 0.18 -0.03 -0.12 -0.04 1.22 1.22 1av8B1 ASN 313 H 0.01 0.59 -0.21 -0.55 8.53 8.37 1av8B1 ASN 313 HA -0.05 -0.03 0.43 -0.75 4.76 4.35 1av8B1 ASN 313 HB2 -0.05 0.19 0.17 -0.04 2.88 3.16 1av8B1 ASN 313 HB3 -0.05 -0.02 -0.01 -0.04 2.79 2.67 1av8B1 ASN 313 HD21 0.16 0.09 -0.12 -0.04 7.03 7.13 1av8B1 ASN 313 HD22 0.09 0.22 -0.05 -0.04 7.74 7.97 1av8B1 ILE 314 H -0.26 0.53 -0.06 -0.55 8.25 7.91 1av8B1 ILE 314 HA -0.16 -0.02 0.35 -0.75 4.18 3.59 1av8B1 ILE 314 HB -0.35 0.17 0.17 -0.04 1.89 1.84 1av8B1 ILE 314 HG12 -0.25 -0.05 0.03 -0.04 1.49 1.18 1av8B1 ILE 314 HG13 -0.59 0.12 0.06 -0.04 1.21 0.76 1av8B1 ILE 314 HG23 -0.17 -0.02 -0.15 -0.04 0.93 0.54 1av8B1 ILE 314 HD13 -0.55 -0.03 -0.05 -0.04 0.88 0.21 1av8B1 ARG 315 H -0.13 0.51 -0.29 -0.55 8.46 8.00 1av8B1 ARG 315 HA -0.09 0.02 0.41 -0.75 4.34 3.93 1av8B1 ARG 315 HB2 0.04 0.05 0.04 -0.04 1.90 1.99 1av8B1 ARG 315 HB3 0.10 -0.07 -0.11 -0.04 1.80 1.68 1av8B1 ARG 315 HG2 -0.08 0.30 -0.04 -0.04 1.67 1.81 1av8B1 ARG 315 HG3 0.02 -0.06 -0.28 -0.04 1.67 1.32 1av8B1 ARG 315 HD2 -0.04 -0.07 -0.04 -0.04 3.22 3.03 1av8B1 ARG 315 HD3 -0.12 -0.07 -0.14 -0.04 3.22 2.86 1av8B1 MET 316 H -0.20 0.64 -0.03 -0.55 8.47 8.34 1av8B1 MET 316 HA -0.63 -0.03 0.31 -0.75 4.52 3.42 1av8B1 MET 316 HB2 -0.22 0.12 0.06 -0.04 2.15 2.07 1av8B1 MET 316 HB3 -0.31 -0.07 -0.14 -0.04 2.03 1.46 1av8B1 MET 316 HG2 -1.09 -0.09 -0.00 -0.04 2.63 1.41 1av8B1 MET 316 HG3 -0.34 0.13 0.09 -0.04 2.56 2.40 1av8B1 MET 316 HE3 -0.47 0.04 0.06 -0.04 2.10 1.69 1av8B1 GLN 317 H -0.15 0.58 -0.35 -0.55 8.47 8.01 1av8B1 GLN 317 HA -0.09 0.06 0.34 -0.75 4.36 3.92 1av8B1 GLN 317 HB2 -0.09 0.06 0.06 -0.04 2.15 2.14 1av8B1 GLN 317 HB3 -0.10 0.24 0.15 -0.04 2.02 2.27 1av8B1 GLN 317 HG2 -0.07 -0.03 -0.03 -0.04 2.40 2.23 1av8B1 GLN 317 HG3 -0.07 -0.04 -0.15 -0.04 2.39 2.10 1av8B1 GLN 317 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.85 1av8B1 GLN 317 HE22 -0.04 -0.00 -0.02 -0.04 7.69 7.58 1av8B1 ALA 318 H -0.11 0.45 -0.14 -0.55 8.40 8.05 1av8B1 ALA 318 HA -0.08 -0.02 0.36 -0.75 4.34 3.85 1av8B1 ALA 318 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 1av8B1 VAL 319 H -0.14 0.37 -0.50 -0.55 8.24 7.41 1av8B1 VAL 319 HA -0.06 0.14 0.89 -0.75 4.13 4.35 1av8B1 VAL 319 HB -0.05 -0.06 0.14 -0.04 2.12 2.11 1av8B1 VAL 319 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.81 1av8B1 VAL 319 HG23 -0.25 0.02 -0.05 -0.04 0.95 0.63 1av8B1 GLY 320 H -0.08 0.47 -0.19 -0.55 8.43 8.08 1av8B1 GLY 320 HA2 -0.05 0.05 0.33 -0.51 4.01 3.83 1av8B1 GLY 320 HA3 -0.03 -0.06 0.31 -0.51 4.01 3.72 1av8B1 LEU 321 H -0.12 0.61 -0.05 -0.55 8.37 8.27 1av8B1 LEU 321 HA -0.01 0.13 0.86 -0.75 4.35 4.58 1av8B1 LEU 321 HB2 -0.23 0.03 -0.01 -0.04 1.64 1.39 1av8B1 LEU 321 HB3 -0.01 -0.05 0.08 -0.04 1.64 1.62 1av8B1 LEU 321 HG -0.11 0.17 -0.20 -0.04 1.64 1.46 1av8B1 LEU 321 HD13 -0.30 -0.04 -0.11 -0.04 0.93 0.44 1av8B1 LEU 321 HD23 0.06 -0.01 0.04 -0.04 0.89 0.95 1av8B1 ASP 322 H 0.11 0.08 0.10 -0.55 8.40 8.15 1av8B1 ASP 322 HA 0.00 0.10 0.58 -0.75 4.63 4.56 1av8B1 ASP 322 HB2 0.03 -0.04 0.05 -0.04 2.71 2.70 1av8B1 ASP 322 HB3 0.02 0.08 -0.07 -0.04 2.70 2.68 1av8B1 LEU 323 H -0.00 0.12 0.12 -0.55 8.37 8.06 1av8B1 LEU 323 HA -0.07 0.12 0.47 -0.75 4.35 4.12 1av8B1 LEU 323 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.71 1av8B1 LEU 323 HB3 -0.01 0.02 0.09 -0.04 1.64 1.69 1av8B1 LEU 323 HG -0.02 -0.04 0.10 -0.04 1.64 1.64 1av8B1 LEU 323 HD13 -0.01 0.00 -0.00 -0.04 0.93 0.87 1av8B1 LEU 323 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.73 1av8B1 PRO 324 HA -0.07 0.17 0.69 -0.51 4.44 4.72 1av8B1 PRO 324 HB2 -0.72 -0.03 0.08 -0.04 2.28 1.57 1av8B1 PRO 324 HB3 -0.43 0.04 0.05 -0.04 2.02 1.64 1av8B1 PRO 324 HG2 -1.26 -0.02 -0.04 -0.04 2.03 0.67 1av8B1 PRO 324 HG3 -0.59 0.02 0.02 -0.04 2.03 1.43 1av8B1 PRO 324 HD2 -0.20 0.04 0.16 -0.04 3.68 3.64 1av8B1 PRO 324 HD3 -0.27 0.37 0.25 -0.04 3.65 3.97 1av8B1 PHE 325 H -0.08 0.19 -0.17 -0.55 8.34 7.73 1av8B1 PHE 325 HA 0.03 0.20 0.94 -0.75 4.62 5.03 1av8B1 PHE 325 HB2 0.01 0.11 -0.06 -0.04 3.15 3.16 1av8B1 PHE 325 HB3 0.02 -0.18 0.04 -0.04 3.06 2.91 1av8B1 PHE 325 HD2 0.00 0.07 0.02 -0.04 7.28 7.32 1av8B1 PHE 325 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.31 1av8B1 PHE 325 HZ -0.00 0.01 -0.06 -0.04 7.32 7.23 1av8B1 GLN 326 H 0.20 0.10 0.13 -0.55 8.47 8.35 1av8B1 GLN 326 HA 0.08 0.18 0.35 -0.75 4.36 4.21 1av8B1 GLN 326 HB2 0.08 -0.05 0.05 -0.04 2.15 2.19 1av8B1 GLN 326 HB3 0.06 0.01 0.03 -0.04 2.02 2.08 1av8B1 GLN 326 HG2 0.06 0.06 -0.06 -0.04 2.40 2.42 1av8B1 GLN 326 HG3 0.09 -0.02 0.01 -0.04 2.39 2.43 1av8B1 GLN 326 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.94 1av8B1 GLN 326 HE22 0.05 0.03 -0.03 -0.04 7.69 7.70 1av8B1 THR 327 H 0.13 -0.05 -0.12 -0.55 8.28 7.70 1av8B1 THR 327 HA 0.06 -0.05 0.35 -0.75 4.39 4.00 1av8B1 THR 327 HB 0.11 0.04 -0.12 -0.04 4.32 4.31 1av8B1 THR 327 HG23 0.07 0.02 -0.04 -0.04 1.22 1.23 1av8B1 ARG 328 H 0.06 0.00 0.22 -0.55 8.46 8.19 1av8B1 ARG 328 HA 0.12 0.27 0.90 -0.75 4.34 4.88 1av8B1 ARG 328 HB2 0.04 -0.07 0.05 -0.04 1.90 1.88 1av8B1 ARG 328 HB3 0.06 -0.01 0.08 -0.04 1.80 1.89 1av8B1 ARG 328 HG2 0.05 0.05 -0.03 -0.04 1.67 1.69 1av8B1 ARG 328 HG3 0.05 0.19 0.02 -0.04 1.67 1.89 1av8B1 ARG 328 HD2 0.03 0.00 0.00 -0.04 3.22 3.21 1av8B1 ARG 328 HD3 0.03 -0.05 0.00 -0.04 3.22 3.16 1av8B1 SER 329 H 0.03 0.01 0.08 -0.55 8.46 8.03 1av8B1 SER 329 HA -0.14 0.26 0.90 -0.75 4.49 4.76 1av8B1 SER 329 HB2 -0.11 0.06 -0.04 -0.04 3.95 3.82 1av8B1 SER 329 HB3 -0.04 0.09 -0.08 -0.04 3.93 3.86 1av8B1 ASN 330 H -0.54 0.19 0.09 -0.55 8.53 7.72 1av8B1 ASN 330 HA -0.56 0.15 0.62 -0.75 4.76 4.22 1av8B1 ASN 330 HB2 -1.10 0.07 0.01 -0.04 2.88 1.82 1av8B1 ASN 330 HB3 -0.35 0.01 0.09 -0.04 2.79 2.50 1av8B1 ASN 330 HD21 -0.02 0.11 -0.17 -0.04 7.03 6.91 1av8B1 ASN 330 HD22 -0.01 0.03 -0.09 -0.04 7.74 7.62 1av8B1 PRO 331 HA -0.07 0.11 0.44 -0.51 4.44 4.40 1av8B1 PRO 331 HB2 -0.03 -0.02 0.07 -0.04 2.28 2.26 1av8B1 PRO 331 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 1av8B1 PRO 331 HG2 -0.00 0.03 0.06 -0.04 2.03 2.08 1av8B1 PRO 331 HG3 0.04 0.05 0.11 -0.04 2.03 2.19 1av8B1 PRO 331 HD2 0.06 0.06 0.20 -0.04 3.68 3.96 1av8B1 PRO 331 HD3 -0.05 0.31 0.16 -0.04 3.65 4.03 1av8B1 ILE 332 H -0.21 0.10 -0.33 -0.55 8.25 7.26 1av8B1 ILE 332 HA -0.47 0.25 0.95 -0.75 4.18 4.16 1av8B1 ILE 332 HB -2.05 -0.04 0.12 -0.04 1.89 -0.12 1av8B1 ILE 332 HG12 -0.39 -0.05 0.04 -0.04 1.49 1.05 1av8B1 ILE 332 HG13 -0.69 -0.03 0.11 -0.04 1.21 0.56 1av8B1 ILE 332 HG23 -0.09 0.02 -0.08 -0.04 0.93 0.74 1av8B1 ILE 332 HD13 -0.89 0.02 0.00 -0.04 0.88 -0.02 1av8B1 PRO 333 HA -0.13 0.08 0.39 -0.51 4.44 4.27 1av8B1 PRO 333 HB2 -0.01 0.04 0.01 -0.04 2.28 2.28 1av8B1 PRO 333 HB3 -0.06 0.07 0.09 -0.04 2.02 2.07 1av8B1 PRO 333 HG2 0.05 -0.00 0.02 -0.04 2.03 2.05 1av8B1 PRO 333 HG3 -0.01 0.07 0.02 -0.04 2.03 2.08 1av8B1 PRO 333 HD2 -0.10 0.22 -0.02 -0.04 3.68 3.74 1av8B1 PRO 333 HD3 -0.12 0.31 -0.23 -0.04 3.65 3.57 1av8B1 TRP 334 H -0.30 0.13 -0.37 -0.55 7.97 6.88 1av8B1 TRP 334 HA 0.04 0.09 0.35 -0.75 4.62 4.35 1av8B1 TRP 334 HB2 0.15 0.05 0.05 -0.04 3.23 3.44 1av8B1 TRP 334 HB3 0.06 0.02 0.06 -0.04 3.23 3.34 1av8B1 TRP 334 HD1 0.04 0.01 0.04 -0.04 7.22 7.26 1av8B1 TRP 334 HE1 0.01 0.06 0.08 -0.04 10.20 10.31 1av8B1 TRP 334 HE3 0.36 -0.03 -0.60 -0.04 7.59 7.29 1av8B1 TRP 334 HZ2 -0.02 0.15 0.03 -0.04 7.44 7.56 1av8B1 TRP 334 HZ3 0.08 -0.04 -0.22 -0.04 7.13 6.91 1av8B1 TRP 334 HH2 -0.01 0.09 -0.08 -0.04 7.19 7.16 1av8B1 ILE 335 H -0.50 0.45 -0.41 -0.55 8.25 7.24 1av8B1 ILE 335 HA 0.56 0.06 0.29 -0.75 4.18 4.34 1av8B1 ILE 335 HB -0.61 0.04 0.10 -0.04 1.89 1.38 1av8B1 ILE 335 HG12 0.29 -0.04 0.02 -0.04 1.49 1.71 1av8B1 ILE 335 HG13 0.32 0.01 0.00 -0.04 1.21 1.50 1av8B1 ILE 335 HG23 0.04 0.00 -0.18 -0.04 0.93 0.76 1av8B1 ILE 335 HD13 0.09 -0.01 -0.08 -0.04 0.88 0.85 1av8B1 ASN 336 H 0.06 0.46 -0.41 -0.55 8.53 8.10 1av8B1 ASN 336 HA 0.09 0.04 0.43 -0.75 4.76 4.58 1av8B1 ASN 336 HB2 0.03 0.13 0.08 -0.04 2.88 3.08 1av8B1 ASN 336 HB3 0.03 0.01 0.04 -0.04 2.79 2.83 1av8B1 ASN 336 HD21 0.04 -0.07 0.02 -0.04 7.03 6.98 1av8B1 ASN 336 HD22 0.02 0.09 0.09 -0.04 7.74 7.90 1av8B1 THR 337 H 0.04 0.39 -0.25 -0.55 8.28 7.91 1av8B1 THR 337 HA -0.16 0.12 0.53 -0.75 4.39 4.13 1av8B1 THR 337 HB -0.34 -0.02 0.09 -0.04 4.32 4.01 1av8B1 THR 337 HG23 -0.05 -0.02 0.01 -0.04 1.22 1.11 1av8B1 TRP 338 H 0.01 0.15 -0.40 -0.55 7.97 7.19 1av8B1 TRP 338 HA -0.33 0.10 0.56 -0.75 4.62 4.19 1av8B1 TRP 338 HB2 -0.67 0.13 0.11 -0.04 3.23 2.76 1av8B1 TRP 338 HB3 -1.95 -0.06 -0.04 -0.04 3.23 1.14 1av8B1 TRP 338 HD1 0.20 0.02 -0.03 -0.04 7.22 7.37 1av8B1 TRP 338 HE1 0.08 -0.02 -0.10 -0.04 10.20 10.12 1av8B1 TRP 338 HE3 -0.37 0.03 -0.03 -0.04 7.59 7.18 1av8B1 TRP 338 HZ2 -0.02 0.03 -0.21 -0.04 7.44 7.20 1av8B1 TRP 338 HZ3 0.01 -0.03 -0.10 -0.04 7.13 6.98 1av8B1 TRP 338 HH2 0.02 -0.00 -0.09 -0.04 7.19 7.07 1av8B1 LEU 339 H 0.07 0.27 -0.00 -0.55 8.37 8.16 1av8B1 LEU 339 HA 0.05 0.01 0.43 -0.75 4.35 4.09 1av8B1 LEU 339 HB2 0.14 0.03 0.10 -0.04 1.64 1.88 1av8B1 LEU 339 HB3 0.16 -0.01 -0.09 -0.04 1.64 1.66 1av8B1 LEU 339 HG 0.41 -0.02 -0.03 -0.04 1.64 1.97 1av8B1 LEU 339 HD13 0.24 -0.01 -0.09 -0.04 0.93 1.04 1av8B1 LEU 339 HD23 0.38 0.02 -0.09 -0.04 0.89 1.15 1av8B1 VAL 340 H 0.03 0.08 -0.00 -0.55 8.24 7.80 1av8B1 VAL 340 HA -0.04 0.02 0.16 -0.75 4.13 3.52 1av8B1 VAL 340 HB 0.02 0.10 -0.07 -0.04 2.12 2.14 1av8B1 VAL 340 HG13 0.02 0.00 0.02 -0.04 0.97 0.97 1av8B1 VAL 340 HG23 0.09 -0.02 -0.10 -0.04 0.95 0.88