============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 11 0.900 20.911 78.065 41.297 -99.200 -91.000 TYR 19 0.840 28.401 68.149 34.612 -99.200 -91.000 PHE 21 1.000 28.724 61.014 42.302 -99.200 -91.000 HIS 47 0.900 -0.749 75.186 33.920 -99.200 -91.000 TYR 52 0.840 16.099 80.471 32.953 -99.200 -91.000 PHE 59 1.000 27.308 71.739 36.756 -99.200 -91.000 TYR 73 0.840 7.261 64.635 27.059 -99.200 -91.000 PHE 77 1.000 12.311 72.331 20.667 -99.200 -91.000 TYR 83 0.840 19.303 64.064 26.239 -99.200 -91.000 PHE 111 1.000 7.401 56.770 37.802 -99.200 -91.000 TYR 123 0.840 21.434 57.083 40.218 -99.200 -91.000 TYR 126 0.840 16.599 58.147 56.062 -99.200 -91.000 TRP 130 1.040 22.179 68.492 49.100 -99.200 -91.000 TRP6 130 1.020 22.258 66.306 48.183 -99.200 -91.000 TYR 152 0.840 24.012 45.356 33.973 -99.200 -91.000 PHE 168 1.000 23.320 56.166 46.514 -99.200 -91.000 TYR 188 0.840 6.730 60.029 54.727 -99.200 -91.000 TYR 203 0.840 -0.523 74.889 62.715 -99.200 -91.000 TYR 204 0.840 -6.348 70.265 60.264 -99.200 -91.000 TRP 205 1.040 2.726 70.570 61.484 -99.200 -91.000 TRP6 205 1.020 4.101 71.449 59.773 -99.200 -91.000 TYR 207 0.840 1.396 63.087 53.857 -99.200 -91.000 TYR 220 0.840 13.750 45.292 57.581 -99.200 -91.000 HIS 243 0.900 3.675 35.226 31.929 -99.200 -91.000 TYR 255 0.840 29.628 46.532 36.702 -99.200 -91.000 HIS 269 0.900 45.123 54.855 53.024 -99.200 -91.000 HIS 270 0.900 44.557 46.126 47.693 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l5xA1 LYS 2 HA 0.09 0.05 0.30 -0.75 4.32 4.01 1l5xA1 LYS 2 HB2 -0.01 -0.05 0.15 -0.04 1.87 1.92 1l5xA1 LYS 2 HB3 0.03 -0.01 -0.05 -0.04 1.79 1.72 1l5xA1 LYS 2 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.44 1l5xA1 LYS 2 HG3 -0.08 0.03 0.01 -0.04 1.46 1.38 1l5xA1 LYS 2 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 1l5xA1 LYS 2 HD3 -0.13 0.03 -0.05 -0.04 1.68 1.48 1l5xA1 LYS 2 HE2 0.21 0.00 -0.06 -0.04 2.99 3.10 1l5xA1 LYS 2 HE3 0.09 0.06 0.04 -0.04 2.99 3.13 1l5xA1 ILE 3 H 0.14 0.66 0.21 -0.55 8.25 8.72 1l5xA1 ILE 3 HA 0.11 0.22 0.93 -0.75 4.18 4.68 1l5xA1 ILE 3 HB 0.06 -0.05 -0.14 -0.04 1.89 1.72 1l5xA1 ILE 3 HG12 0.06 0.04 -0.25 -0.04 1.49 1.29 1l5xA1 ILE 3 HG13 0.06 -0.02 -0.35 -0.04 1.21 0.86 1l5xA1 ILE 3 HG23 0.04 -0.02 -0.33 -0.04 0.93 0.57 1l5xA1 ILE 3 HD13 0.03 0.01 -0.36 -0.04 0.88 0.52 1l5xA1 LEU 4 H -0.11 0.68 0.39 -0.55 8.37 8.78 1l5xA1 LEU 4 HA -0.31 0.20 1.02 -0.75 4.35 4.51 1l5xA1 LEU 4 HB2 -2.04 0.00 0.02 -0.04 1.64 -0.42 1l5xA1 LEU 4 HB3 -0.51 0.01 0.21 -0.04 1.64 1.31 1l5xA1 LEU 4 HG -0.23 -0.01 -0.33 -0.04 1.64 1.03 1l5xA1 LEU 4 HD13 -0.29 0.04 -0.06 -0.04 0.93 0.58 1l5xA1 LEU 4 HD23 -0.27 -0.03 -0.11 -0.04 0.89 0.43 1l5xA1 VAL 5 H -0.04 0.87 0.44 -0.55 8.24 8.96 1l5xA1 VAL 5 HA 0.02 0.25 1.03 -0.75 4.13 4.67 1l5xA1 VAL 5 HB 0.10 0.03 0.07 -0.04 2.12 2.27 1l5xA1 VAL 5 HG13 0.07 -0.03 -0.17 -0.04 0.97 0.80 1l5xA1 VAL 5 HG23 0.05 -0.00 -0.23 -0.04 0.95 0.73 1l5xA1 THR 6 H 0.03 0.61 0.43 -0.55 8.28 8.80 1l5xA1 THR 6 HA -0.01 0.15 0.71 -0.75 4.39 4.49 1l5xA1 THR 6 HB -0.04 0.08 -0.12 -0.04 4.32 4.19 1l5xA1 THR 6 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.02 1l5xA1 ASN 7 H 0.01 0.36 0.31 -0.55 8.53 8.66 1l5xA1 ASN 7 HA 0.05 0.02 0.49 -0.75 4.76 4.56 1l5xA1 ASN 7 HB2 0.07 -0.11 0.09 -0.04 2.88 2.90 1l5xA1 ASN 7 HB3 0.04 0.32 -0.29 -0.04 2.79 2.81 1l5xA1 ASN 7 HD21 0.03 0.40 -0.11 -0.04 7.03 7.31 1l5xA1 ASN 7 HD22 0.06 0.04 -0.08 -0.04 7.74 7.72 1l5xA1 ASP 8 H 0.06 0.10 0.14 -0.55 8.40 8.16 1l5xA1 ASP 8 HA 0.03 0.33 0.88 -0.75 4.63 5.12 1l5xA1 ASP 8 HB2 0.03 0.09 0.22 -0.04 2.71 3.01 1l5xA1 ASP 8 HB3 0.02 0.06 -0.39 -0.04 2.70 2.35 1l5xA1 ASP 9 H 0.07 0.11 0.09 -0.55 8.40 8.13 1l5xA1 ASP 9 HA 0.09 0.11 0.85 -0.75 4.63 4.93 1l5xA1 ASP 9 HB2 0.14 0.04 0.09 -0.04 2.71 2.94 1l5xA1 ASP 9 HB3 0.17 0.06 0.16 -0.04 2.70 3.04 1l5xA1 GLY 10 H 0.04 -0.02 -0.37 -0.55 8.43 7.53 1l5xA1 GLY 10 HA2 0.02 0.31 -0.12 -0.51 4.01 3.71 1l5xA1 GLY 10 HA3 0.06 0.20 0.66 -0.51 4.01 4.42 1l5xA1 VAL 11 H -0.06 0.47 0.06 -0.55 8.24 8.17 1l5xA1 VAL 11 HA -0.12 0.02 0.25 -0.75 4.13 3.53 1l5xA1 VAL 11 HB -0.16 0.13 -0.10 -0.04 2.12 1.95 1l5xA1 VAL 11 HG13 -0.40 0.04 -0.06 -0.04 0.97 0.51 1l5xA1 VAL 11 HG23 -0.26 -0.00 -0.17 -0.04 0.95 0.48 1l5xA1 HIS 12 H -0.01 0.08 -0.46 -0.55 8.41 7.48 1l5xA1 HIS 12 HA -0.05 0.21 0.62 -0.75 4.63 4.66 1l5xA1 HIS 12 HB2 -0.00 -0.01 -0.03 -0.04 3.26 3.18 1l5xA1 HIS 12 HB3 -0.02 -0.01 0.09 -0.04 3.20 3.22 1l5xA1 HIS 12 HD2 0.00 0.06 0.00 -0.04 6.97 6.98 1l5xA1 HIS 12 HE1 -0.04 0.03 -0.07 -0.04 7.75 7.62 1l5xA1 SER 13 H 0.00 0.50 -0.43 -0.55 8.46 7.98 1l5xA1 SER 13 HA 0.01 0.12 0.47 -0.75 4.49 4.34 1l5xA1 SER 13 HB2 0.09 0.07 -0.06 -0.04 3.95 4.01 1l5xA1 SER 13 HB3 -0.01 0.05 0.03 -0.04 3.93 3.96 1l5xA1 PRO 14 HA -0.31 0.15 0.43 -0.51 4.44 4.20 1l5xA1 PRO 14 HB2 -1.28 -0.04 0.02 -0.04 2.28 0.94 1l5xA1 PRO 14 HB3 -0.36 0.08 0.09 -0.04 2.02 1.79 1l5xA1 PRO 14 HG2 -0.12 -0.06 0.11 -0.04 2.03 1.92 1l5xA1 PRO 14 HG3 -0.13 0.15 0.11 -0.04 2.03 2.11 1l5xA1 PRO 14 HD2 -0.32 -0.01 0.25 -0.04 3.68 3.56 1l5xA1 PRO 14 HD3 -0.06 0.31 0.30 -0.04 3.65 4.16 1l5xA1 GLY 15 H -1.11 0.07 -0.27 -0.55 8.43 6.58 1l5xA1 GLY 15 HA2 -1.02 0.03 0.41 -0.51 4.01 2.92 1l5xA1 GLY 15 HA3 -0.60 0.29 0.30 -0.51 4.01 3.49 1l5xA1 LEU 16 H -0.22 0.22 -0.40 -0.55 8.37 7.43 1l5xA1 LEU 16 HA -0.05 0.24 0.45 -0.75 4.35 4.24 1l5xA1 LEU 16 HB2 -0.03 -0.14 -0.06 -0.04 1.64 1.37 1l5xA1 LEU 16 HB3 -0.05 0.23 -0.04 -0.04 1.64 1.74 1l5xA1 LEU 16 HG 0.06 0.01 -0.30 -0.04 1.64 1.37 1l5xA1 LEU 16 HD13 0.02 -0.02 -0.25 -0.04 0.93 0.64 1l5xA1 LEU 16 HD23 -0.05 0.04 -0.16 -0.04 0.89 0.68 1l5xA1 ARG 17 H -0.17 0.26 -0.25 -0.55 8.46 7.75 1l5xA1 ARG 17 HA -0.12 0.06 0.40 -0.75 4.34 3.93 1l5xA1 ARG 17 HB2 0.09 0.05 0.01 -0.04 1.90 2.00 1l5xA1 ARG 17 HB3 -0.17 0.05 0.13 -0.04 1.80 1.78 1l5xA1 ARG 17 HG2 -0.22 -0.01 -0.34 -0.04 1.67 1.06 1l5xA1 ARG 17 HG3 -0.23 -0.00 -0.06 -0.04 1.67 1.34 1l5xA1 ARG 17 HD2 -0.08 -0.04 -0.01 -0.04 3.22 3.05 1l5xA1 ARG 17 HD3 -0.08 -0.03 -0.05 -0.04 3.22 3.03 1l5xA1 LEU 18 H -0.36 0.46 -0.13 -0.55 8.37 7.78 1l5xA1 LEU 18 HA -0.59 0.04 0.42 -0.75 4.35 3.47 1l5xA1 LEU 18 HB2 -0.41 0.07 0.14 -0.04 1.64 1.40 1l5xA1 LEU 18 HB3 -0.77 0.01 -0.07 -0.04 1.64 0.77 1l5xA1 LEU 18 HG -0.36 0.05 0.02 -0.04 1.64 1.31 1l5xA1 LEU 18 HD13 -0.13 -0.02 -0.07 -0.04 0.93 0.66 1l5xA1 LEU 18 HD23 -0.32 0.01 -0.02 -0.04 0.89 0.52 1l5xA1 LEU 19 H -0.25 0.50 -0.22 -0.55 8.37 7.86 1l5xA1 LEU 19 HA -0.08 -0.02 0.28 -0.75 4.35 3.78 1l5xA1 LEU 19 HB2 -0.01 0.02 -0.10 -0.04 1.64 1.51 1l5xA1 LEU 19 HB3 -0.02 0.11 0.05 -0.04 1.64 1.74 1l5xA1 LEU 19 HG 0.02 0.02 -0.27 -0.04 1.64 1.37 1l5xA1 LEU 19 HD13 -0.06 -0.03 -0.12 -0.04 0.93 0.68 1l5xA1 LEU 19 HD23 0.13 -0.04 -0.36 -0.04 0.89 0.58 1l5xA1 TYR 20 H -0.06 0.51 -0.29 -0.55 8.29 7.89 1l5xA1 TYR 20 HA -0.11 -0.00 0.30 -0.75 4.56 3.99 1l5xA1 TYR 20 HB2 -0.13 -0.01 0.03 -0.04 3.06 2.91 1l5xA1 TYR 20 HB3 -0.50 0.14 0.12 -0.04 2.98 2.70 1l5xA1 TYR 20 HD2 -0.46 0.01 -0.13 -0.04 7.15 6.53 1l5xA1 TYR 20 HE2 -0.15 0.06 -0.05 -0.04 6.85 6.67 1l5xA1 GLN 21 H -0.31 0.54 -0.19 -0.55 8.47 7.97 1l5xA1 GLN 21 HA -0.42 -0.01 0.37 -0.75 4.36 3.55 1l5xA1 GLN 21 HB2 -0.46 0.09 0.14 -0.04 2.15 1.87 1l5xA1 GLN 21 HB3 -0.21 -0.06 0.01 -0.04 2.02 1.72 1l5xA1 GLN 21 HG2 -0.20 -0.05 0.00 -0.04 2.40 2.11 1l5xA1 GLN 21 HG3 -0.27 0.28 0.07 -0.04 2.39 2.43 1l5xA1 GLN 21 HE21 -0.11 -0.04 -0.04 -0.04 6.97 6.74 1l5xA1 GLN 21 HE22 -0.12 -0.01 -0.02 -0.04 7.69 7.51 1l5xA1 PHE 22 H -0.38 0.66 -0.11 -0.55 8.34 7.97 1l5xA1 PHE 22 HA -0.12 0.01 0.42 -0.75 4.62 4.18 1l5xA1 PHE 22 HB2 -0.15 0.07 0.07 -0.04 3.15 3.10 1l5xA1 PHE 22 HB3 -0.13 -0.08 0.00 -0.04 3.06 2.81 1l5xA1 PHE 22 HD2 -0.15 -0.06 -0.10 -0.04 7.28 6.93 1l5xA1 PHE 22 HE2 -0.13 -0.07 -0.07 -0.04 7.38 7.07 1l5xA1 PHE 22 HZ -0.11 -0.01 0.04 -0.04 7.32 7.19 1l5xA1 ALA 23 H -0.08 0.52 -0.35 -0.55 8.40 7.94 1l5xA1 ALA 23 HA -0.01 0.03 0.38 -0.75 4.34 3.99 1l5xA1 ALA 23 HB3 -0.04 -0.01 -0.05 -0.04 1.41 1.27 1l5xA1 LEU 24 H -0.27 0.43 -0.21 -0.55 8.37 7.77 1l5xA1 LEU 24 HA -0.20 0.04 0.39 -0.75 4.35 3.82 1l5xA1 LEU 24 HB2 -0.23 0.13 0.13 -0.04 1.64 1.63 1l5xA1 LEU 24 HB3 -0.17 -0.07 0.03 -0.04 1.64 1.39 1l5xA1 LEU 24 HG -0.94 0.26 0.05 -0.04 1.64 0.97 1l5xA1 LEU 24 HD13 -0.41 -0.03 0.00 -0.04 0.93 0.45 1l5xA1 LEU 24 HD23 -0.34 -0.02 0.07 -0.04 0.89 0.56 1l5xA1 SER 25 H -0.06 0.25 -0.39 -0.55 8.46 7.72 1l5xA1 SER 25 HA -0.03 0.06 0.42 -0.75 4.49 4.18 1l5xA1 SER 25 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.94 1l5xA1 SER 25 HB3 -0.03 -0.05 0.04 -0.04 3.93 3.86 1l5xA1 LEU 26 H -0.03 0.61 -0.39 -0.55 8.37 8.02 1l5xA1 LEU 26 HA 0.01 0.11 0.69 -0.75 4.35 4.40 1l5xA1 LEU 26 HB2 0.01 0.09 -0.07 -0.04 1.64 1.63 1l5xA1 LEU 26 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.53 1l5xA1 LEU 26 HG 0.01 0.04 -0.04 -0.04 1.64 1.61 1l5xA1 LEU 26 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.77 1l5xA1 LEU 26 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.78 1l5xA1 GLY 27 H -0.02 0.42 -0.03 -0.55 8.43 8.26 1l5xA1 GLY 27 HA2 0.00 0.00 0.23 -0.51 4.01 3.74 1l5xA1 GLY 27 HA3 0.02 0.13 0.53 -0.51 4.01 4.18 1l5xA1 ASP 28 H 0.03 0.19 0.13 -0.55 8.40 8.20 1l5xA1 ASP 28 HA 0.03 0.07 0.61 -0.75 4.63 4.58 1l5xA1 ASP 28 HB2 0.03 -0.01 0.11 -0.04 2.71 2.79 1l5xA1 ASP 28 HB3 0.04 0.02 0.20 -0.04 2.70 2.92 1l5xA1 VAL 29 H 0.06 0.16 0.21 -0.55 8.24 8.13 1l5xA1 VAL 29 HA 0.10 0.32 0.99 -0.75 4.13 4.79 1l5xA1 VAL 29 HB 0.08 -0.05 0.07 -0.04 2.12 2.19 1l5xA1 VAL 29 HG13 0.16 -0.02 -0.28 -0.04 0.97 0.79 1l5xA1 VAL 29 HG23 -0.04 0.04 -0.31 -0.04 0.95 0.60 1l5xA1 ASP 30 H 0.11 0.75 0.44 -0.55 8.40 9.15 1l5xA1 ASP 30 HA 0.12 0.16 0.97 -0.75 4.63 5.12 1l5xA1 ASP 30 HB2 0.14 0.00 0.11 -0.04 2.71 2.93 1l5xA1 ASP 30 HB3 0.10 -0.03 -0.02 -0.04 2.70 2.71 1l5xA1 VAL 31 H 0.04 0.22 0.20 -0.55 8.24 8.15 1l5xA1 VAL 31 HA 0.02 0.38 1.04 -0.75 4.13 4.82 1l5xA1 VAL 31 HB -0.05 -0.01 0.22 -0.04 2.12 2.25 1l5xA1 VAL 31 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.77 1l5xA1 VAL 31 HG23 0.13 0.01 -0.14 -0.04 0.95 0.91 1l5xA1 VAL 32 H -0.04 0.64 0.28 -0.55 8.24 8.57 1l5xA1 VAL 32 HA -0.07 0.29 0.91 -0.75 4.13 4.51 1l5xA1 VAL 32 HB -0.04 -0.04 0.04 -0.04 2.12 2.03 1l5xA1 VAL 32 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 1l5xA1 VAL 32 HG23 0.01 -0.01 -0.26 -0.04 0.95 0.65 1l5xA1 ALA 33 H -0.09 0.71 0.33 -0.55 8.40 8.79 1l5xA1 ALA 33 HA -0.03 0.09 0.69 -0.75 4.34 4.34 1l5xA1 ALA 33 HB3 -0.05 -0.00 -0.12 -0.04 1.41 1.21 1l5xA1 PRO 34 HA -0.02 0.04 0.43 -0.51 4.44 4.38 1l5xA1 PRO 34 HB2 0.01 0.11 -0.01 -0.04 2.28 2.35 1l5xA1 PRO 34 HB3 0.02 0.27 0.03 -0.04 2.02 2.29 1l5xA1 PRO 34 HG2 0.02 -0.03 -0.03 -0.04 2.03 1.95 1l5xA1 PRO 34 HG3 0.01 0.03 -0.34 -0.04 2.03 1.69 1l5xA1 PRO 34 HD2 0.00 0.04 0.14 -0.04 3.68 3.82 1l5xA1 PRO 34 HD3 -0.00 0.13 0.25 -0.04 3.65 3.98 1l5xA1 GLU 35 H -0.01 0.70 0.39 -0.55 8.60 9.13 1l5xA1 GLU 35 HA -0.05 -0.01 0.49 -0.75 4.29 3.97 1l5xA1 GLU 35 HB2 0.11 -0.03 0.03 -0.04 2.09 2.17 1l5xA1 GLU 35 HB3 0.03 0.04 0.10 -0.04 1.99 2.12 1l5xA1 GLU 35 HG2 0.05 0.04 0.29 -0.04 2.34 2.68 1l5xA1 GLU 35 HG3 0.08 -0.04 -0.01 -0.04 2.34 2.33 1l5xA1 SER 36 H 0.04 0.11 -0.11 -0.55 8.46 7.95 1l5xA1 SER 36 HA 0.07 0.22 0.94 -0.75 4.49 4.96 1l5xA1 SER 36 HB2 0.05 0.06 0.07 -0.04 3.95 4.10 1l5xA1 SER 36 HB3 0.06 -0.02 -0.07 -0.04 3.93 3.86 1l5xA1 PRO 37 HA 0.06 0.09 0.26 -0.51 4.44 4.34 1l5xA1 PRO 37 HB2 0.06 -0.04 0.02 -0.04 2.28 2.28 1l5xA1 PRO 37 HB3 0.07 0.02 0.17 -0.04 2.02 2.23 1l5xA1 PRO 37 HG2 0.07 0.03 0.09 -0.04 2.03 2.17 1l5xA1 PRO 37 HG3 0.08 0.45 0.05 -0.04 2.03 2.57 1l5xA1 PRO 37 HD2 0.06 0.11 0.13 -0.04 3.68 3.94 1l5xA1 PRO 37 HD3 0.07 0.14 0.19 -0.04 3.65 4.00 1l5xA1 LYS 38 H 0.05 0.52 0.38 -0.55 8.42 8.81 1l5xA1 LYS 38 HA 0.04 0.20 0.59 -0.75 4.32 4.40 1l5xA1 LYS 38 HB2 0.04 -0.01 0.35 -0.04 1.87 2.21 1l5xA1 LYS 38 HB3 0.04 -0.06 0.19 -0.04 1.79 1.91 1l5xA1 LYS 38 HG2 0.03 0.44 0.30 -0.04 1.46 2.19 1l5xA1 LYS 38 HG3 0.03 -0.28 0.21 -0.04 1.46 1.39 1l5xA1 LYS 38 HD2 0.04 -0.01 -0.12 -0.04 1.69 1.56 1l5xA1 LYS 38 HD3 0.03 0.03 0.04 -0.04 1.68 1.75 1l5xA1 LYS 38 HE2 0.03 0.11 0.10 -0.04 2.99 3.18 1l5xA1 LYS 38 HE3 0.02 -0.00 0.10 -0.04 2.99 3.07 1l5xA1 SER 39 H 0.05 -0.01 -0.73 -0.55 8.46 7.22 1l5xA1 SER 39 HA 0.04 0.15 0.58 -0.75 4.49 4.51 1l5xA1 SER 39 HB2 0.05 0.02 0.19 -0.04 3.95 4.17 1l5xA1 SER 39 HB3 0.05 -0.01 0.07 -0.04 3.93 4.00 1l5xA1 ALA 40 H 0.04 0.24 -0.83 -0.55 8.40 7.31 1l5xA1 ALA 40 HA 0.04 0.02 0.38 -0.75 4.34 4.02 1l5xA1 ALA 40 HB3 0.04 0.05 -0.06 -0.04 1.41 1.40 1l5xA1 THR 41 H 0.04 0.45 0.11 -0.55 8.28 8.33 1l5xA1 THR 41 HA 0.05 0.08 0.64 -0.75 4.39 4.40 1l5xA1 THR 41 HB 0.04 0.07 -0.01 -0.04 4.32 4.38 1l5xA1 THR 41 HG23 0.04 0.06 -0.24 -0.04 1.22 1.04 1l5xA1 GLY 42 H 0.05 0.10 0.06 -0.55 8.43 8.09 1l5xA1 GLY 42 HA2 0.04 0.11 0.34 -0.51 4.01 3.98 1l5xA1 GLY 42 HA3 0.04 -0.01 0.39 -0.51 4.01 3.92 1l5xA1 LEU 43 H 0.04 0.32 0.22 -0.55 8.37 8.40 1l5xA1 LEU 43 HA 0.04 -0.01 0.74 -0.75 4.35 4.37 1l5xA1 LEU 43 HB2 0.04 0.07 -0.09 -0.04 1.64 1.61 1l5xA1 LEU 43 HB3 0.04 0.02 0.02 -0.04 1.64 1.69 1l5xA1 LEU 43 HG 0.03 0.12 -0.21 -0.04 1.64 1.54 1l5xA1 LEU 43 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.83 1l5xA1 LEU 43 HD23 0.03 -0.03 0.01 -0.04 0.89 0.85 1l5xA1 GLY 44 H 0.05 -0.04 0.04 -0.55 8.43 7.94 1l5xA1 GLY 44 HA2 0.06 -0.01 0.36 -0.51 4.01 3.90 1l5xA1 GLY 44 HA3 0.04 0.31 0.81 -0.51 4.01 4.67 1l5xA1 ILE 45 H 0.03 0.13 0.08 -0.55 8.25 7.94 1l5xA1 ILE 45 HA -0.02 -0.04 0.28 -0.75 4.18 3.65 1l5xA1 ILE 45 HB -0.01 -0.01 0.11 -0.04 1.89 1.93 1l5xA1 ILE 45 HG12 -0.10 0.06 -0.01 -0.04 1.49 1.39 1l5xA1 ILE 45 HG13 -0.21 0.05 -0.02 -0.04 1.21 0.99 1l5xA1 ILE 45 HG23 -0.04 0.02 -0.27 -0.04 0.93 0.60 1l5xA1 ILE 45 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.81 1l5xA1 THR 46 H -0.03 0.10 0.12 -0.55 8.28 7.91 1l5xA1 THR 46 HA 0.07 0.15 0.88 -0.75 4.39 4.73 1l5xA1 THR 46 HB -0.05 -0.01 0.17 -0.04 4.32 4.39 1l5xA1 THR 46 HG23 -0.22 0.05 -0.13 -0.04 1.22 0.87 1l5xA1 LEU 47 H 0.11 0.10 0.15 -0.55 8.37 8.19 1l5xA1 LEU 47 HA -0.04 0.26 0.93 -0.75 4.35 4.74 1l5xA1 LEU 47 HB2 0.05 -0.02 0.06 -0.04 1.64 1.68 1l5xA1 LEU 47 HB3 0.01 0.03 -0.00 -0.04 1.64 1.63 1l5xA1 LEU 47 HG -0.01 -0.07 -0.39 -0.04 1.64 1.13 1l5xA1 LEU 47 HD13 0.00 0.00 -0.05 -0.04 0.93 0.85 1l5xA1 LEU 47 HD23 -0.04 0.02 -0.06 -0.04 0.89 0.77 1l5xA1 HIS 48 H 0.25 -0.01 0.13 -0.55 8.41 8.24 1l5xA1 HIS 48 HA -0.01 0.11 0.38 -0.75 4.63 4.35 1l5xA1 HIS 48 HB2 -0.00 0.03 0.10 -0.04 3.26 3.35 1l5xA1 HIS 48 HB3 -0.00 -0.02 0.12 -0.04 3.20 3.25 1l5xA1 HIS 48 HD2 0.00 0.01 -0.12 -0.04 6.97 6.82 1l5xA1 HIS 48 HE1 0.00 0.01 0.01 -0.04 7.75 7.72 1l5xA1 LYS 49 H -0.41 0.12 -0.42 -0.55 8.42 7.15 1l5xA1 LYS 49 HA -0.11 0.17 0.60 -0.75 4.32 4.22 1l5xA1 LYS 49 HB2 -0.11 0.06 0.11 -0.04 1.87 1.88 1l5xA1 LYS 49 HB3 -0.18 -0.00 -0.20 -0.04 1.79 1.37 1l5xA1 LYS 49 HG2 -0.81 -0.18 -0.12 -0.04 1.46 0.31 1l5xA1 LYS 49 HG3 -0.23 0.13 -0.32 -0.04 1.46 1.00 1l5xA1 LYS 49 HD2 -0.06 0.06 -0.03 -0.04 1.69 1.62 1l5xA1 LYS 49 HD3 -0.03 -0.05 -0.05 -0.04 1.68 1.51 1l5xA1 LYS 49 HE2 -0.04 -0.10 -0.04 -0.04 2.99 2.77 1l5xA1 LYS 49 HE3 -0.05 0.06 -0.05 -0.04 2.99 2.91 1l5xA1 PRO 50 HA -0.07 0.11 0.55 -0.51 4.44 4.52 1l5xA1 PRO 50 HB2 -0.04 0.08 0.05 -0.04 2.28 2.34 1l5xA1 PRO 50 HB3 -0.05 0.02 0.07 -0.04 2.02 2.02 1l5xA1 PRO 50 HG2 -0.03 0.02 -0.07 -0.04 2.03 1.91 1l5xA1 PRO 50 HG3 -0.03 0.03 0.03 -0.04 2.03 2.02 1l5xA1 PRO 50 HD2 -0.06 0.08 0.20 -0.04 3.68 3.85 1l5xA1 PRO 50 HD3 -0.05 0.14 0.12 -0.04 3.65 3.83 1l5xA1 LEU 51 H -0.05 0.15 0.16 -0.55 8.37 8.09 1l5xA1 LEU 51 HA -0.02 0.23 0.92 -0.75 4.35 4.73 1l5xA1 LEU 51 HB2 -0.04 0.01 0.06 -0.04 1.64 1.64 1l5xA1 LEU 51 HB3 -0.00 0.04 -0.03 -0.04 1.64 1.60 1l5xA1 LEU 51 HG -0.00 -0.13 -0.08 -0.04 1.64 1.38 1l5xA1 LEU 51 HD13 -0.04 0.02 -0.31 -0.04 0.93 0.56 1l5xA1 LEU 51 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 1l5xA1 ARG 52 H 0.04 0.06 0.10 -0.55 8.46 8.10 1l5xA1 ARG 52 HA 0.06 0.28 0.72 -0.75 4.34 4.64 1l5xA1 ARG 52 HB2 0.19 0.00 0.03 -0.04 1.90 2.09 1l5xA1 ARG 52 HB3 0.12 0.08 0.07 -0.04 1.80 2.03 1l5xA1 ARG 52 HG2 0.03 -0.07 -0.48 -0.04 1.67 1.12 1l5xA1 ARG 52 HG3 0.06 -0.01 -0.04 -0.04 1.67 1.64 1l5xA1 ARG 52 HD2 0.01 0.01 -0.09 -0.04 3.22 3.11 1l5xA1 ARG 52 HD3 0.02 0.00 -0.04 -0.04 3.22 3.15 1l5xA1 TYR 54 HA 0.00 -0.09 0.31 -0.75 4.56 4.02 1l5xA1 TYR 54 HB2 -0.01 0.05 0.04 -0.04 3.06 3.10 1l5xA1 TYR 54 HB3 -0.00 -0.06 0.10 -0.04 2.98 2.99 1l5xA1 TYR 54 HD2 -0.01 0.06 -0.23 -0.04 7.15 6.92 1l5xA1 TYR 54 HE2 -0.00 -0.04 -0.18 -0.04 6.85 6.59 1l5xA1 GLU 55 H 0.10 0.04 0.16 -0.55 8.60 8.34 1l5xA1 GLU 55 HA -0.06 0.24 0.69 -0.75 4.29 4.40 1l5xA1 GLU 55 HB2 0.01 0.00 0.14 -0.04 2.09 2.19 1l5xA1 GLU 55 HB3 0.03 -0.05 0.12 -0.04 1.99 2.05 1l5xA1 GLU 55 HG2 -0.03 -0.07 -0.19 -0.04 2.34 2.01 1l5xA1 GLU 55 HG3 -0.06 0.09 0.10 -0.04 2.34 2.43 1l5xA1 VAL 56 H -0.11 0.74 0.48 -0.55 8.24 8.80 1l5xA1 VAL 56 HA 0.01 0.12 0.84 -0.75 4.13 4.34 1l5xA1 VAL 56 HB -0.20 -0.01 -0.03 -0.04 2.12 1.85 1l5xA1 VAL 56 HG13 -0.15 -0.02 -0.25 -0.04 0.97 0.51 1l5xA1 VAL 56 HG23 -0.01 0.03 -0.19 -0.04 0.95 0.74 1l5xA1 ASP 57 H -0.04 0.21 0.10 -0.55 8.40 8.13 1l5xA1 ASP 57 HA -0.15 0.12 0.87 -0.75 4.63 4.71 1l5xA1 ASP 57 HB2 -0.04 0.02 0.09 -0.04 2.71 2.74 1l5xA1 ASP 57 HB3 -0.03 0.03 0.19 -0.04 2.70 2.85 1l5xA1 LEU 58 H -0.39 0.52 0.27 -0.55 8.37 8.22 1l5xA1 LEU 58 HA -0.10 0.12 0.66 -0.75 4.35 4.28 1l5xA1 LEU 58 HB2 -0.98 0.10 -0.05 -0.04 1.64 0.66 1l5xA1 LEU 58 HB3 -0.23 0.01 0.06 -0.04 1.64 1.44 1l5xA1 LEU 58 HG -0.47 -0.07 -0.24 -0.04 1.64 0.82 1l5xA1 LEU 58 HD13 -0.63 0.00 -0.16 -0.04 0.93 0.10 1l5xA1 LEU 58 HD23 -0.30 -0.01 -0.20 -0.04 0.89 0.34 1l5xA1 CYS 59 H -0.11 -0.03 -0.25 -0.55 8.50 7.56 1l5xA1 CYS 59 HA -0.00 -0.09 0.34 -0.75 4.58 4.07 1l5xA1 CYS 59 HB2 0.02 0.28 0.31 -0.04 2.97 3.53 1l5xA1 CYS 59 HB3 0.02 -0.03 0.04 -0.04 2.97 2.95 1l5xA1 GLY 60 H 0.06 0.10 0.07 -0.55 8.43 8.11 1l5xA1 GLY 60 HA2 0.09 0.00 0.33 -0.51 4.01 3.92 1l5xA1 GLY 60 HA3 0.16 0.25 0.76 -0.51 4.01 4.68 1l5xA1 PHE 61 H 0.09 0.10 -0.23 -0.55 8.34 7.75 1l5xA1 PHE 61 HA -0.07 0.05 0.34 -0.75 4.62 4.18 1l5xA1 PHE 61 HB2 -0.39 0.04 0.15 -0.04 3.15 2.91 1l5xA1 PHE 61 HB3 -0.10 0.29 0.04 -0.04 3.06 3.25 1l5xA1 PHE 61 HD2 -0.66 -0.02 -0.35 -0.04 7.28 6.21 1l5xA1 PHE 61 HE2 -0.30 0.03 -0.18 -0.04 7.38 6.90 1l5xA1 PHE 61 HZ -0.21 -0.03 -0.20 -0.04 7.32 6.85 1l5xA1 ARG 62 H -0.09 0.23 0.21 -0.55 8.46 8.26 1l5xA1 ARG 62 HA -0.35 0.14 1.14 -0.75 4.34 4.52 1l5xA1 ARG 62 HB2 -0.08 0.03 0.07 -0.04 1.90 1.87 1l5xA1 ARG 62 HB3 -0.12 0.07 0.14 -0.04 1.80 1.86 1l5xA1 ARG 62 HG2 -0.09 -0.04 -0.05 -0.04 1.67 1.45 1l5xA1 ARG 62 HG3 -0.05 -0.09 -0.07 -0.04 1.67 1.41 1l5xA1 ARG 62 HD2 -0.03 0.05 -0.01 -0.04 3.22 3.19 1l5xA1 ARG 62 HD3 -0.04 0.00 -0.04 -0.04 3.22 3.11 1l5xA1 ALA 63 H -0.26 0.58 0.46 -0.55 8.40 8.64 1l5xA1 ALA 63 HA -0.16 0.20 0.84 -0.75 4.34 4.46 1l5xA1 ALA 63 HB3 -0.30 0.00 -0.15 -0.04 1.41 0.93 1l5xA1 ILE 64 H -0.11 0.65 0.34 -0.55 8.25 8.57 1l5xA1 ILE 64 HA -0.15 0.21 0.88 -0.75 4.18 4.37 1l5xA1 ILE 64 HB -0.06 -0.03 0.22 -0.04 1.89 1.98 1l5xA1 ILE 64 HG12 -0.04 -0.01 -0.12 -0.04 1.49 1.28 1l5xA1 ILE 64 HG13 -0.05 -0.09 -0.19 -0.04 1.21 0.84 1l5xA1 ILE 64 HG23 -0.08 0.01 -0.20 -0.04 0.93 0.62 1l5xA1 ILE 64 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 1l5xA1 ALA 65 H -0.43 0.79 0.32 -0.55 8.40 8.53 1l5xA1 ALA 65 HA -0.24 0.28 0.91 -0.75 4.34 4.53 1l5xA1 ALA 65 HB3 -0.53 -0.03 0.05 -0.04 1.41 0.85 1l5xA1 THR 66 H -0.14 0.22 0.33 -0.55 8.28 8.14 1l5xA1 THR 66 HA -0.11 0.51 1.21 -0.75 4.39 5.24 1l5xA1 THR 66 HB -0.01 0.03 0.09 -0.04 4.32 4.39 1l5xA1 THR 66 HG23 -0.05 0.06 -0.33 -0.04 1.22 0.86 1l5xA1 SER 67 H 0.03 0.36 0.22 -0.55 8.46 8.52 1l5xA1 SER 67 HA 0.06 0.13 0.85 -0.75 4.49 4.78 1l5xA1 SER 67 HB2 0.05 0.05 0.19 -0.04 3.95 4.20 1l5xA1 SER 67 HB3 0.10 0.04 0.08 -0.04 3.93 4.11 1l5xA1 GLY 68 H 0.01 -0.00 -0.23 -0.55 8.43 7.66 1l5xA1 GLY 68 HA2 0.01 0.25 0.73 -0.51 4.01 4.49 1l5xA1 GLY 68 HA3 0.01 -0.02 0.31 -0.51 4.01 3.80 1l5xA1 THR 69 H 0.03 0.05 0.08 -0.55 8.28 7.89 1l5xA1 THR 69 HA 0.04 0.31 0.68 -0.75 4.39 4.67 1l5xA1 THR 69 HB 0.04 0.15 -0.07 -0.04 4.32 4.41 1l5xA1 THR 69 HG23 0.05 0.03 -0.27 -0.04 1.22 1.00 1l5xA1 PRO 70 HA 0.03 0.14 0.50 -0.51 4.44 4.60 1l5xA1 PRO 70 HB2 0.02 -0.00 0.09 -0.04 2.28 2.35 1l5xA1 PRO 70 HB3 0.02 0.10 0.08 -0.04 2.02 2.17 1l5xA1 PRO 70 HG2 0.02 -0.08 0.19 -0.04 2.03 2.12 1l5xA1 PRO 70 HG3 0.03 0.10 0.20 -0.04 2.03 2.32 1l5xA1 PRO 70 HD2 0.03 0.13 0.29 -0.04 3.68 4.09 1l5xA1 PRO 70 HD3 0.03 0.26 0.24 -0.04 3.65 4.14 1l5xA1 SER 71 H 0.05 0.08 -0.34 -0.55 8.46 7.70 1l5xA1 SER 71 HA 0.10 0.20 0.25 -0.75 4.49 4.29 1l5xA1 SER 71 HB2 0.07 -0.00 -0.27 -0.04 3.95 3.70 1l5xA1 SER 71 HB3 0.11 0.07 -0.10 -0.04 3.93 3.97 1l5xA1 ASP 72 H 0.07 0.16 -0.38 -0.55 8.40 7.71 1l5xA1 ASP 72 HA 0.15 0.11 0.46 -0.75 4.63 4.59 1l5xA1 ASP 72 HB2 0.05 0.10 -0.01 -0.04 2.71 2.80 1l5xA1 ASP 72 HB3 0.04 0.04 0.04 -0.04 2.70 2.79 1l5xA1 THR 73 H 0.08 0.29 -0.43 -0.55 8.28 7.67 1l5xA1 THR 73 HA 0.05 -0.01 0.27 -0.75 4.39 3.95 1l5xA1 THR 73 HB 0.03 0.12 0.12 -0.04 4.32 4.54 1l5xA1 THR 73 HG23 -0.01 0.00 -0.20 -0.04 1.22 0.97 1l5xA1 VAL 74 H 0.05 0.24 -0.16 -0.55 8.24 7.82 1l5xA1 VAL 74 HA -0.01 0.07 0.33 -0.75 4.13 3.77 1l5xA1 VAL 74 HB -0.16 0.02 -0.11 -0.04 2.12 1.84 1l5xA1 VAL 74 HG13 -0.09 0.02 -0.09 -0.04 0.97 0.76 1l5xA1 VAL 74 HG23 -0.02 0.00 0.00 -0.04 0.95 0.89 1l5xA1 TYR 75 H 0.21 0.17 -0.39 -0.55 8.29 7.72 1l5xA1 TYR 75 HA 0.08 0.10 0.44 -0.75 4.56 4.43 1l5xA1 TYR 75 HB2 0.03 0.09 0.13 -0.04 3.06 3.26 1l5xA1 TYR 75 HB3 0.03 -0.00 -0.03 -0.04 2.98 2.93 1l5xA1 TYR 75 HD2 0.04 0.04 0.03 -0.04 7.15 7.22 1l5xA1 TYR 75 HE2 0.04 0.01 -0.01 -0.04 6.85 6.84 1l5xA1 LEU 76 H 0.17 0.50 -0.06 -0.55 8.37 8.44 1l5xA1 LEU 76 HA 0.16 0.04 0.43 -0.75 4.35 4.23 1l5xA1 LEU 76 HB2 0.09 0.08 0.07 -0.04 1.64 1.83 1l5xA1 LEU 76 HB3 0.10 0.01 -0.09 -0.04 1.64 1.61 1l5xA1 LEU 76 HG 0.07 0.03 -0.02 -0.04 1.64 1.68 1l5xA1 LEU 76 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.78 1l5xA1 LEU 76 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 1l5xA1 ALA 77 H 0.11 0.81 -0.04 -0.55 8.40 8.73 1l5xA1 ALA 77 HA 0.14 0.01 0.31 -0.75 4.34 4.06 1l5xA1 ALA 77 HB3 0.07 -0.00 0.00 -0.04 1.41 1.44 1l5xA1 THR 78 H 0.16 0.51 -0.29 -0.55 8.28 8.11 1l5xA1 THR 78 HA 0.10 0.12 0.45 -0.75 4.39 4.30 1l5xA1 THR 78 HB 0.08 0.06 0.10 -0.04 4.32 4.52 1l5xA1 THR 78 HG23 0.02 0.03 -0.31 -0.04 1.22 0.92 1l5xA1 PHE 79 H 0.27 0.48 -0.18 -0.55 8.34 8.35 1l5xA1 PHE 79 HA 0.03 0.01 0.42 -0.75 4.62 4.32 1l5xA1 PHE 79 HB2 0.06 -0.04 0.10 -0.04 3.15 3.24 1l5xA1 PHE 79 HB3 0.06 0.13 0.19 -0.04 3.06 3.39 1l5xA1 PHE 79 HD2 0.03 0.02 -0.06 -0.04 7.28 7.23 1l5xA1 PHE 79 HE2 0.02 -0.03 -0.04 -0.04 7.38 7.28 1l5xA1 PHE 79 HZ 0.02 -0.04 -0.03 -0.04 7.32 7.22 1l5xA1 GLY 80 H 0.16 0.49 -0.24 -0.55 8.43 8.30 1l5xA1 GLY 80 HA2 -0.25 -0.01 0.40 -0.51 4.01 3.64 1l5xA1 GLY 80 HA3 0.02 -0.02 0.26 -0.51 4.01 3.75 1l5xA1 LEU 81 H 0.00 0.54 -0.08 -0.55 8.37 8.28 1l5xA1 LEU 81 HA -0.08 -0.02 0.38 -0.75 4.35 3.87 1l5xA1 LEU 81 HB2 -0.19 -0.05 0.07 -0.04 1.64 1.42 1l5xA1 LEU 81 HB3 -0.25 0.12 0.16 -0.04 1.64 1.64 1l5xA1 LEU 81 HG -0.25 -0.05 -0.23 -0.04 1.64 1.07 1l5xA1 LEU 81 HD13 -0.14 -0.02 -0.00 -0.04 0.93 0.72 1l5xA1 LEU 81 HD23 -1.02 0.04 -0.22 -0.04 0.89 -0.34 1l5xA1 GLY 82 H -0.13 0.56 -0.28 -0.55 8.43 8.04 1l5xA1 GLY 82 HA2 -0.14 -0.01 0.30 -0.51 4.01 3.65 1l5xA1 GLY 82 HA3 -0.12 0.08 0.65 -0.51 4.01 4.12 1l5xA1 ARG 83 H -0.13 0.31 -0.13 -0.55 8.46 7.96 1l5xA1 ARG 83 HA -0.05 -0.00 0.27 -0.75 4.34 3.81 1l5xA1 ARG 83 HB2 -0.06 -0.09 0.18 -0.04 1.90 1.90 1l5xA1 ARG 83 HB3 -0.08 0.09 -0.27 -0.04 1.80 1.51 1l5xA1 ARG 83 HG2 -0.15 0.22 -0.57 -0.04 1.67 1.13 1l5xA1 ARG 83 HG3 -0.08 -0.05 -0.04 -0.04 1.67 1.46 1l5xA1 ARG 83 HD2 -0.08 -0.06 -0.12 -0.04 3.22 2.92 1l5xA1 ARG 83 HD3 -0.13 0.02 -0.26 -0.04 3.22 2.80 1l5xA1 LYS 84 H -0.05 0.08 0.10 -0.55 8.42 7.99 1l5xA1 LYS 84 HA -0.04 0.01 0.47 -0.75 4.32 4.01 1l5xA1 LYS 84 HB2 0.02 0.09 0.08 -0.04 1.87 2.01 1l5xA1 LYS 84 HB3 -0.01 -0.06 0.09 -0.04 1.79 1.76 1l5xA1 LYS 84 HG2 -0.03 -0.13 0.09 -0.04 1.46 1.35 1l5xA1 LYS 84 HG3 -0.02 0.14 -0.25 -0.04 1.46 1.29 1l5xA1 LYS 84 HD2 0.01 0.10 -0.04 -0.04 1.69 1.72 1l5xA1 LYS 84 HD3 -0.00 -0.08 0.01 -0.04 1.68 1.57 1l5xA1 LYS 84 HE2 -0.01 -0.08 -0.02 -0.04 2.99 2.84 1l5xA1 LYS 84 HE3 -0.00 0.09 -0.07 -0.04 2.99 2.97 1l5xA1 TYR 85 H 0.15 0.02 0.13 -0.55 8.29 8.03 1l5xA1 TYR 85 HA 0.00 0.13 0.56 -0.75 4.56 4.50 1l5xA1 TYR 85 HB2 0.00 -0.08 0.00 -0.04 3.06 2.94 1l5xA1 TYR 85 HB3 0.01 0.06 0.05 -0.04 2.98 3.06 1l5xA1 TYR 85 HD2 0.01 0.01 -0.30 -0.04 7.15 6.82 1l5xA1 TYR 85 HE2 0.02 -0.03 -0.34 -0.04 6.85 6.46 1l5xA1 ASP 86 H 0.15 0.66 0.32 -0.55 8.40 8.98 1l5xA1 ASP 86 HA 0.05 0.08 0.67 -0.75 4.63 4.68 1l5xA1 ASP 86 HB2 0.07 0.16 0.09 -0.04 2.71 2.98 1l5xA1 ASP 86 HB3 0.04 -0.06 0.09 -0.04 2.70 2.73 1l5xA1 ILE 87 H 0.15 0.24 0.13 -0.55 8.25 8.22 1l5xA1 ILE 87 HA 0.06 0.27 0.43 -0.75 4.18 4.19 1l5xA1 ILE 87 HB 0.06 0.15 -0.26 -0.04 1.89 1.80 1l5xA1 ILE 87 HG12 0.07 -0.02 -0.19 -0.04 1.49 1.31 1l5xA1 ILE 87 HG13 0.06 0.06 -0.09 -0.04 1.21 1.19 1l5xA1 ILE 87 HG23 0.07 -0.02 -0.22 -0.04 0.93 0.72 1l5xA1 ILE 87 HD13 0.08 -0.03 -0.12 -0.04 0.88 0.77 1l5xA1 VAL 88 H 0.04 0.66 0.29 -0.55 8.24 8.69 1l5xA1 VAL 88 HA -0.05 0.23 1.01 -0.75 4.13 4.56 1l5xA1 VAL 88 HB 0.01 0.00 0.10 -0.04 2.12 2.20 1l5xA1 VAL 88 HG13 -0.03 -0.03 -0.20 -0.04 0.97 0.67 1l5xA1 VAL 88 HG23 -0.04 -0.00 -0.17 -0.04 0.95 0.70 1l5xA1 LEU 89 H 0.02 0.78 0.35 -0.55 8.37 8.99 1l5xA1 LEU 89 HA 0.16 0.19 0.97 -0.75 4.35 4.92 1l5xA1 LEU 89 HB2 0.10 -0.02 0.12 -0.04 1.64 1.80 1l5xA1 LEU 89 HB3 0.28 -0.04 -0.03 -0.04 1.64 1.81 1l5xA1 LEU 89 HG 0.08 0.04 -0.23 -0.04 1.64 1.49 1l5xA1 LEU 89 HD13 0.08 0.00 -0.15 -0.04 0.93 0.83 1l5xA1 LEU 89 HD23 0.20 0.03 -0.19 -0.04 0.89 0.89 1l5xA1 SER 90 H 0.12 0.71 0.38 -0.55 8.46 9.13 1l5xA1 SER 90 HA 0.07 0.26 1.07 -0.75 4.49 5.13 1l5xA1 SER 90 HB2 0.02 0.01 -0.11 -0.04 3.95 3.82 1l5xA1 SER 90 HB3 0.01 -0.03 0.16 -0.04 3.93 4.03 1l5xA1 GLY 91 H 0.10 0.88 0.46 -0.55 8.43 9.32 1l5xA1 GLY 91 HA2 0.14 -0.17 0.20 -0.51 4.01 3.67 1l5xA1 GLY 91 HA3 0.23 0.21 1.42 -0.51 4.01 5.36 1l5xA1 ILE 92 H 0.27 0.41 0.31 -0.55 8.25 8.69 1l5xA1 ILE 92 HA 0.33 0.04 0.16 -0.75 4.18 3.95 1l5xA1 ILE 92 HB 0.00 0.26 0.45 -0.04 1.89 2.56 1l5xA1 ILE 92 HG12 0.06 0.01 -0.28 -0.04 1.49 1.25 1l5xA1 ILE 92 HG13 -0.01 -0.02 -0.05 -0.04 1.21 1.09 1l5xA1 ILE 92 HG23 0.28 -0.02 -0.01 -0.04 0.93 1.14 1l5xA1 ILE 92 HD13 0.18 -0.00 -0.11 -0.04 0.88 0.91 1l5xA1 ASN 93 H 0.27 0.50 0.43 -0.55 8.53 9.18 1l5xA1 ASN 93 HA 0.26 -0.02 0.63 -0.75 4.76 4.87 1l5xA1 ASN 93 HB2 0.14 -0.06 0.13 -0.04 2.88 3.05 1l5xA1 ASN 93 HB3 0.15 0.03 0.15 -0.04 2.79 3.07 1l5xA1 ASN 93 HD21 0.07 0.02 -0.24 -0.04 7.03 6.85 1l5xA1 ASN 93 HD22 0.09 0.46 -0.38 -0.04 7.74 7.87 1l5xA1 LEU 94 H 0.24 0.08 0.14 -0.55 8.37 8.29 1l5xA1 LEU 94 HA -0.42 0.07 0.57 -0.75 4.35 3.81 1l5xA1 LEU 94 HB2 0.20 -0.07 0.14 -0.04 1.64 1.87 1l5xA1 LEU 94 HB3 -0.04 0.03 0.20 -0.04 1.64 1.79 1l5xA1 LEU 94 HG -1.07 -0.11 -0.06 -0.04 1.64 0.37 1l5xA1 LEU 94 HD13 -0.18 0.03 -0.05 -0.04 0.93 0.70 1l5xA1 LEU 94 HD23 -0.90 0.02 -0.34 -0.04 0.89 -0.37 1l5xA1 GLY 95 H -0.09 0.57 0.29 -0.55 8.43 8.65 1l5xA1 GLY 95 HA2 0.02 -0.05 0.50 -0.51 4.01 3.97 1l5xA1 GLY 95 HA3 0.03 0.19 0.88 -0.51 4.01 4.61 1l5xA1 ASP 96 H 0.19 0.09 0.06 -0.55 8.40 8.20 1l5xA1 ASP 96 HA 0.10 0.06 0.21 -0.75 4.63 4.25 1l5xA1 ASP 96 HB2 0.01 -0.01 -0.03 -0.04 2.71 2.64 1l5xA1 ASP 96 HB3 0.18 0.04 -0.02 -0.04 2.70 2.86 1l5xA1 ASN 97 H 0.02 0.15 -0.05 -0.55 8.53 8.10 1l5xA1 ASN 97 HA 0.02 0.27 0.78 -0.75 4.76 5.07 1l5xA1 ASN 97 HB2 0.01 0.00 -0.06 -0.04 2.88 2.79 1l5xA1 ASN 97 HB3 -0.02 -0.00 0.06 -0.04 2.79 2.79 1l5xA1 ASN 97 HD21 0.04 -0.07 -0.15 -0.04 7.03 6.82 1l5xA1 ASN 97 HD22 0.04 0.01 -0.18 -0.04 7.74 7.58 1l5xA1 THR 98 H -0.04 0.08 -0.28 -0.55 8.28 7.50 1l5xA1 THR 98 HA -0.04 0.11 0.46 -0.75 4.39 4.17 1l5xA1 THR 98 HB -0.07 -0.16 -0.09 -0.04 4.32 3.95 1l5xA1 THR 98 HG23 -0.07 0.03 -0.16 -0.04 1.22 0.97 1l5xA1 SER 99 H -0.04 0.03 0.08 -0.55 8.46 7.99 1l5xA1 SER 99 HA -0.03 0.16 0.28 -0.75 4.49 4.15 1l5xA1 SER 99 HB2 -0.05 -0.00 -0.66 -0.04 3.95 3.20 1l5xA1 SER 99 HB3 -0.09 0.00 -0.57 -0.04 3.93 3.23 1l5xA1 LEU 100 H -0.00 0.63 0.20 -0.55 8.37 8.65 1l5xA1 LEU 100 HA 0.04 0.04 0.42 -0.75 4.35 4.09 1l5xA1 LEU 100 HB2 0.01 0.10 0.21 -0.04 1.64 1.92 1l5xA1 LEU 100 HB3 0.03 0.02 0.07 -0.04 1.64 1.72 1l5xA1 LEU 100 HG 0.00 0.15 -0.01 -0.04 1.64 1.74 1l5xA1 LEU 100 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1l5xA1 LEU 100 HD23 0.02 -0.01 0.00 -0.04 0.89 0.87 1l5xA1 GLN 101 H 0.00 0.43 0.00 -0.55 8.47 8.36 1l5xA1 GLN 101 HA 0.02 0.08 0.32 -0.75 4.36 4.03 1l5xA1 GLN 101 HB2 0.02 0.11 0.23 -0.04 2.15 2.47 1l5xA1 GLN 101 HB3 -0.01 -0.19 0.13 -0.04 2.02 1.91 1l5xA1 GLN 101 HG2 0.01 0.07 -0.25 -0.04 2.40 2.19 1l5xA1 GLN 101 HG3 0.04 0.06 0.03 -0.04 2.39 2.48 1l5xA1 GLN 101 HE21 0.22 0.30 0.06 -0.04 6.97 7.51 1l5xA1 GLN 101 HE22 0.15 0.04 0.00 -0.04 7.69 7.84 1l5xA1 VAL 102 H -0.01 0.15 -0.48 -0.55 8.24 7.36 1l5xA1 VAL 102 HA 0.01 0.12 0.54 -0.75 4.13 4.05 1l5xA1 VAL 102 HB -0.02 0.27 -0.18 -0.04 2.12 2.16 1l5xA1 VAL 102 HG13 0.03 -0.00 -0.17 -0.04 0.97 0.78 1l5xA1 VAL 102 HG23 0.03 -0.05 -0.06 -0.04 0.95 0.83 1l5xA1 ILE 103 H 0.02 0.60 -0.07 -0.55 8.25 8.25 1l5xA1 ILE 103 HA -0.02 -0.04 0.32 -0.75 4.18 3.69 1l5xA1 ILE 103 HB 0.07 -0.02 0.13 -0.04 1.89 2.02 1l5xA1 ILE 103 HG12 0.00 -0.05 -0.02 -0.04 1.49 1.38 1l5xA1 ILE 103 HG13 0.00 0.20 -0.06 -0.04 1.21 1.32 1l5xA1 ILE 103 HG23 0.23 -0.01 -0.20 -0.04 0.93 0.91 1l5xA1 ILE 103 HD13 0.03 -0.06 -0.18 -0.04 0.88 0.64 1l5xA1 LEU 104 H 0.07 0.71 -0.18 -0.55 8.37 8.43 1l5xA1 LEU 104 HA 0.22 0.06 0.53 -0.75 4.35 4.40 1l5xA1 LEU 104 HB2 0.06 0.11 -0.01 -0.04 1.64 1.76 1l5xA1 LEU 104 HB3 0.08 -0.04 0.05 -0.04 1.64 1.69 1l5xA1 LEU 104 HG 0.09 -0.03 0.02 -0.04 1.64 1.69 1l5xA1 LEU 104 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 1l5xA1 LEU 104 HD23 0.11 -0.00 -0.02 -0.04 0.89 0.94 1l5xA1 SER 105 H 0.03 0.42 -0.57 -0.55 8.46 7.79 1l5xA1 SER 105 HA 0.04 0.19 0.92 -0.75 4.49 4.88 1l5xA1 SER 105 HB2 0.00 -0.05 -0.00 -0.04 3.95 3.86 1l5xA1 SER 105 HB3 0.01 -0.05 0.12 -0.04 3.93 3.97 1l5xA1 SER 106 H -0.01 0.33 -0.17 -0.55 8.46 8.06 1l5xA1 SER 106 HA -0.00 0.13 0.77 -0.75 4.49 4.64 1l5xA1 SER 106 HB2 -0.02 0.14 -0.02 -0.04 3.95 4.02 1l5xA1 SER 106 HB3 -0.08 0.16 0.17 -0.04 3.93 4.15 1l5xA1 GLY 107 H 0.01 0.25 0.23 -0.55 8.43 8.37 1l5xA1 GLY 107 HA2 -0.01 0.08 0.54 -0.51 4.01 4.12 1l5xA1 GLY 107 HA3 0.01 0.13 0.40 -0.51 4.01 4.05 1l5xA1 THR 108 H -0.01 0.11 -0.10 -0.55 8.28 7.74 1l5xA1 THR 108 HA 0.00 0.03 0.27 -0.75 4.39 3.94 1l5xA1 THR 108 HB -0.02 0.02 -0.05 -0.04 4.32 4.22 1l5xA1 THR 108 HG23 0.05 0.01 -0.17 -0.04 1.22 1.07 1l5xA1 LEU 109 H -0.15 0.07 -0.32 -0.55 8.37 7.42 1l5xA1 LEU 109 HA -0.33 0.08 0.41 -0.75 4.35 3.76 1l5xA1 LEU 109 HB2 -0.35 0.11 0.11 -0.04 1.64 1.46 1l5xA1 LEU 109 HB3 -1.14 0.05 -0.05 -0.04 1.64 0.46 1l5xA1 LEU 109 HG -0.16 0.04 -0.00 -0.04 1.64 1.48 1l5xA1 LEU 109 HD13 -0.19 0.01 -0.09 -0.04 0.93 0.62 1l5xA1 LEU 109 HD23 -0.10 -0.03 -0.17 -0.04 0.89 0.55 1l5xA1 GLY 110 H -0.20 0.55 -0.19 -0.55 8.43 8.04 1l5xA1 GLY 110 HA2 -0.05 0.04 0.31 -0.51 4.01 3.80 1l5xA1 GLY 110 HA3 -0.02 -0.00 0.26 -0.51 4.01 3.74 1l5xA1 ALA 111 H -0.05 0.57 -0.28 -0.55 8.40 8.09 1l5xA1 ALA 111 HA 0.04 0.09 0.30 -0.75 4.34 4.01 1l5xA1 ALA 111 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 1l5xA1 ALA 112 H -0.08 0.29 -0.31 -0.55 8.40 7.75 1l5xA1 ALA 112 HA 0.02 0.06 0.35 -0.75 4.34 4.02 1l5xA1 ALA 112 HB3 -0.05 0.03 -0.07 -0.04 1.41 1.28 1l5xA1 PHE 113 H 0.01 0.64 -0.17 -0.55 8.34 8.26 1l5xA1 PHE 113 HA 0.02 0.01 0.28 -0.75 4.62 4.17 1l5xA1 PHE 113 HB2 0.03 0.10 0.14 -0.04 3.15 3.38 1l5xA1 PHE 113 HB3 0.03 -0.05 -0.08 -0.04 3.06 2.92 1l5xA1 PHE 113 HD2 0.01 -0.02 -0.14 -0.04 7.28 7.09 1l5xA1 PHE 113 HE2 0.00 0.00 -0.15 -0.04 7.38 7.20 1l5xA1 PHE 113 HZ 0.00 -0.06 -0.16 -0.04 7.32 7.07 1l5xA1 GLN 114 H 0.17 0.53 -0.14 -0.55 8.47 8.48 1l5xA1 GLN 114 HA 0.15 -0.00 0.46 -0.75 4.36 4.21 1l5xA1 GLN 114 HB2 0.13 0.09 0.16 -0.04 2.15 2.49 1l5xA1 GLN 114 HB3 0.25 -0.03 0.05 -0.04 2.02 2.24 1l5xA1 GLN 114 HG2 0.18 0.07 0.07 -0.04 2.40 2.68 1l5xA1 GLN 114 HG3 0.23 0.02 0.09 -0.04 2.39 2.69 1l5xA1 GLN 114 HE21 0.11 0.01 -0.01 -0.04 6.97 7.03 1l5xA1 GLN 114 HE22 0.14 -0.05 -0.01 -0.04 7.69 7.73 1l5xA1 ALA 115 H 0.06 0.42 -0.23 -0.55 8.40 8.11 1l5xA1 ALA 115 HA -0.03 -0.02 0.40 -0.75 4.34 3.93 1l5xA1 ALA 115 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 1l5xA1 ALA 116 H 0.08 0.56 -0.12 -0.55 8.40 8.38 1l5xA1 ALA 116 HA 0.04 0.23 0.40 -0.75 4.34 4.25 1l5xA1 ALA 116 HB3 0.07 0.01 0.06 -0.04 1.41 1.52 1l5xA1 LEU 117 H 0.06 0.48 -0.16 -0.55 8.37 8.20 1l5xA1 LEU 117 HA 0.02 -0.01 0.40 -0.75 4.35 4.01 1l5xA1 LEU 117 HB2 0.08 0.08 0.13 -0.04 1.64 1.89 1l5xA1 LEU 117 HB3 0.06 -0.06 0.05 -0.04 1.64 1.65 1l5xA1 LEU 117 HG 0.03 0.16 0.04 -0.04 1.64 1.84 1l5xA1 LEU 117 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.90 1l5xA1 LEU 117 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1l5xA1 LEU 118 H 0.01 0.39 -0.46 -0.55 8.37 7.76 1l5xA1 LEU 118 HA 0.01 0.03 0.58 -0.75 4.35 4.22 1l5xA1 LEU 118 HB2 -0.05 0.19 0.15 -0.04 1.64 1.89 1l5xA1 LEU 118 HB3 -0.04 -0.06 0.13 -0.04 1.64 1.63 1l5xA1 LEU 118 HG -0.14 0.17 0.03 -0.04 1.64 1.66 1l5xA1 LEU 118 HD13 -0.40 -0.04 -0.08 -0.04 0.93 0.37 1l5xA1 LEU 118 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 1l5xA1 GLY 119 H 0.02 0.57 -0.50 -0.55 8.43 7.97 1l5xA1 GLY 119 HA2 0.01 -0.01 0.28 -0.51 4.01 3.78 1l5xA1 GLY 119 HA3 0.01 0.03 0.58 -0.51 4.01 4.12 1l5xA1 ILE 120 H 0.02 0.39 -0.15 -0.55 8.25 7.96 1l5xA1 ILE 120 HA 0.03 0.27 0.83 -0.75 4.18 4.55 1l5xA1 ILE 120 HB 0.03 -0.11 -0.08 -0.04 1.89 1.69 1l5xA1 ILE 120 HG12 0.05 0.16 -0.08 -0.04 1.49 1.58 1l5xA1 ILE 120 HG13 0.02 0.03 -0.40 -0.04 1.21 0.82 1l5xA1 ILE 120 HG23 0.07 0.05 -0.33 -0.04 0.93 0.68 1l5xA1 ILE 120 HD13 0.02 -0.04 -0.03 -0.04 0.88 0.78 1l5xA1 PRO 121 HA 0.04 0.04 0.43 -0.51 4.44 4.44 1l5xA1 PRO 121 HB2 0.05 0.02 0.15 -0.04 2.28 2.46 1l5xA1 PRO 121 HB3 0.04 -0.03 0.06 -0.04 2.02 2.05 1l5xA1 PRO 121 HG2 0.03 0.12 0.14 -0.04 2.03 2.27 1l5xA1 PRO 121 HG3 0.03 -0.02 0.10 -0.04 2.03 2.09 1l5xA1 PRO 121 HD2 0.04 0.22 0.11 -0.04 3.68 4.01 1l5xA1 PRO 121 HD3 0.03 0.26 0.29 -0.04 3.65 4.19 1l5xA1 ALA 122 H 0.04 0.26 0.26 -0.55 8.40 8.41 1l5xA1 ALA 122 HA 0.04 0.28 1.06 -0.75 4.34 4.96 1l5xA1 ALA 122 HB3 0.04 -0.01 0.00 -0.04 1.41 1.41 1l5xA1 LEU 123 H 0.03 0.65 0.43 -0.55 8.37 8.93 1l5xA1 LEU 123 HA -0.10 0.21 1.06 -0.75 4.35 4.77 1l5xA1 LEU 123 HB2 0.07 -0.01 0.09 -0.04 1.64 1.75 1l5xA1 LEU 123 HB3 -0.35 -0.00 0.00 -0.04 1.64 1.25 1l5xA1 LEU 123 HG -0.00 0.08 -0.27 -0.04 1.64 1.40 1l5xA1 LEU 123 HD13 0.10 0.01 -0.21 -0.04 0.93 0.79 1l5xA1 LEU 123 HD23 0.02 0.00 -0.12 -0.04 0.89 0.75 1l5xA1 ALA 124 H -0.26 0.63 0.43 -0.55 8.40 8.66 1l5xA1 ALA 124 HA -0.06 0.24 1.08 -0.75 4.34 4.85 1l5xA1 ALA 124 HB3 -0.09 -0.04 -0.04 -0.04 1.41 1.19 1l5xA1 TYR 125 H 0.17 0.68 0.42 -0.55 8.29 9.02 1l5xA1 TYR 125 HA 0.10 0.31 1.07 -0.75 4.56 5.29 1l5xA1 TYR 125 HB2 0.21 -0.13 0.11 -0.04 3.06 3.20 1l5xA1 TYR 125 HB3 0.41 0.03 -0.04 -0.04 2.98 3.34 1l5xA1 TYR 125 HD2 0.17 0.02 -0.15 -0.04 7.15 7.15 1l5xA1 TYR 125 HE2 0.08 0.04 -0.15 -0.04 6.85 6.78 1l5xA1 SER 126 H 0.21 0.74 0.42 -0.55 8.46 9.28 1l5xA1 SER 126 HA 0.23 0.03 0.94 -0.75 4.49 4.94 1l5xA1 SER 126 HB2 0.09 -0.14 0.08 -0.04 3.95 3.93 1l5xA1 SER 126 HB3 0.11 0.39 0.09 -0.04 3.93 4.48 1l5xA1 ALA 127 H 0.17 0.65 0.17 -0.55 8.40 8.85 1l5xA1 ALA 127 HA 0.31 0.17 0.96 -0.75 4.34 5.02 1l5xA1 ALA 127 HB3 0.10 0.03 -0.09 -0.04 1.41 1.41 1l5xA1 TYR 128 H 0.24 0.81 0.04 -0.55 8.29 8.83 1l5xA1 TYR 128 HA -0.01 -0.10 0.49 -0.75 4.56 4.17 1l5xA1 TYR 128 HB2 0.02 -0.00 0.08 -0.04 3.06 3.11 1l5xA1 TYR 128 HB3 0.02 0.02 0.10 -0.04 2.98 3.08 1l5xA1 TYR 128 HD2 -0.01 -0.13 0.07 -0.04 7.15 7.04 1l5xA1 TYR 128 HE2 -0.01 0.03 0.01 -0.04 6.85 6.85 1l5xA1 LEU 129 H -0.16 0.36 0.28 -0.55 8.37 8.31 1l5xA1 LEU 129 HA -0.27 0.18 0.78 -0.75 4.35 4.29 1l5xA1 LEU 129 HB2 -0.46 -0.03 -0.15 -0.04 1.64 0.96 1l5xA1 LEU 129 HB3 -0.33 -0.06 -0.02 -0.04 1.64 1.18 1l5xA1 LEU 129 HG -0.14 -0.04 -0.42 -0.04 1.64 1.00 1l5xA1 LEU 129 HD13 -0.36 0.01 -0.12 -0.04 0.93 0.42 1l5xA1 LEU 129 HD23 -0.09 0.05 -0.01 -0.04 0.89 0.80 1l5xA1 GLU 130 H -0.22 0.11 0.18 -0.55 8.60 8.12 1l5xA1 GLU 130 HA -0.17 0.17 0.62 -0.75 4.29 4.15 1l5xA1 GLU 130 HB2 -0.16 0.01 0.10 -0.04 2.09 2.00 1l5xA1 GLU 130 HB3 -0.13 -0.03 0.08 -0.04 1.99 1.87 1l5xA1 GLU 130 HG2 -0.09 -0.01 -0.01 -0.04 2.34 2.20 1l5xA1 GLU 130 HG3 -0.10 0.04 0.08 -0.04 2.34 2.32 1l5xA1 ASN 131 H -0.23 0.16 0.19 -0.55 8.53 8.11 1l5xA1 ASN 131 HA -0.31 0.20 0.57 -0.75 4.76 4.46 1l5xA1 ASN 131 HB2 -0.03 -0.06 0.14 -0.04 2.88 2.89 1l5xA1 ASN 131 HB3 -0.08 0.21 -0.08 -0.04 2.79 2.81 1l5xA1 ASN 131 HD21 -0.05 0.04 -0.03 -0.04 7.03 6.95 1l5xA1 ASN 131 HD22 -0.07 0.11 -0.18 -0.04 7.74 7.56 1l5xA1 TRP 132 H 0.03 0.22 0.14 -0.55 7.97 7.81 1l5xA1 TRP 132 HA -0.01 0.14 0.44 -0.75 4.62 4.44 1l5xA1 TRP 132 HB2 0.00 0.04 0.10 -0.04 3.23 3.33 1l5xA1 TRP 132 HB3 -0.01 0.06 0.04 -0.04 3.23 3.28 1l5xA1 TRP 132 HD1 0.01 0.06 0.09 -0.04 7.22 7.35 1l5xA1 TRP 132 HE1 0.02 0.03 0.05 -0.04 10.20 10.27 1l5xA1 TRP 132 HE3 -0.01 -0.02 -0.05 -0.04 7.59 7.48 1l5xA1 TRP 132 HZ2 0.03 -0.00 -0.12 -0.04 7.44 7.31 1l5xA1 TRP 132 HZ3 -0.00 0.06 -0.12 -0.04 7.13 7.03 1l5xA1 TRP 132 HH2 0.04 0.04 -0.38 -0.04 7.19 6.86 1l5xA1 ASN 133 H 0.10 0.06 -0.19 -0.55 8.53 7.95 1l5xA1 ASN 133 HA 0.10 0.10 0.27 -0.75 4.76 4.47 1l5xA1 ASN 133 HB2 0.02 -0.05 0.02 -0.04 2.88 2.84 1l5xA1 ASN 133 HB3 0.04 0.09 -0.03 -0.04 2.79 2.85 1l5xA1 ASN 133 HD21 0.04 0.06 0.02 -0.04 7.03 7.11 1l5xA1 ASN 133 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.69 1l5xA1 GLU 134 H 0.01 0.08 -0.16 -0.55 8.60 7.99 1l5xA1 GLU 134 HA 0.01 0.07 0.35 -0.75 4.29 3.97 1l5xA1 GLU 134 HB2 -0.01 0.10 0.03 -0.04 2.09 2.17 1l5xA1 GLU 134 HB3 -0.02 0.03 0.09 -0.04 1.99 2.06 1l5xA1 GLU 134 HG2 -0.03 -0.11 0.07 -0.04 2.34 2.23 1l5xA1 GLU 134 HG3 -0.05 0.06 0.10 -0.04 2.34 2.41 1l5xA1 LEU 135 H 0.04 0.07 -0.13 -0.55 8.37 7.80 1l5xA1 LEU 135 HA 0.05 0.03 0.34 -0.75 4.35 4.02 1l5xA1 LEU 135 HB2 0.08 -0.02 0.06 -0.04 1.64 1.72 1l5xA1 LEU 135 HB3 0.22 0.05 0.11 -0.04 1.64 1.99 1l5xA1 LEU 135 HG 0.14 0.05 -0.36 -0.04 1.64 1.43 1l5xA1 LEU 135 HD13 0.04 0.02 -0.12 -0.04 0.93 0.83 1l5xA1 LEU 135 HD23 0.35 -0.01 -0.10 -0.04 0.89 1.10 1l5xA1 LEU 136 H 0.14 0.56 -0.06 -0.55 8.37 8.46 1l5xA1 LEU 136 HA 0.05 0.04 0.25 -0.75 4.35 3.94 1l5xA1 LEU 136 HB2 0.08 0.01 0.02 -0.04 1.64 1.71 1l5xA1 LEU 136 HB3 0.03 -0.01 0.01 -0.04 1.64 1.64 1l5xA1 LEU 136 HG 0.20 0.10 0.04 -0.04 1.64 1.93 1l5xA1 LEU 136 HD13 0.03 -0.04 -0.08 -0.04 0.93 0.80 1l5xA1 LEU 136 HD23 -0.05 0.00 -0.04 -0.04 0.89 0.76 1l5xA1 ASN 137 H 0.04 0.47 -0.34 -0.55 8.53 8.15 1l5xA1 ASN 137 HA 0.02 0.09 0.68 -0.75 4.76 4.80 1l5xA1 ASN 137 HB2 0.02 0.13 0.09 -0.04 2.88 3.09 1l5xA1 ASN 137 HB3 0.02 -0.08 0.17 -0.04 2.79 2.85 1l5xA1 ASN 137 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.92 1l5xA1 ASN 137 HD22 0.02 0.03 0.01 -0.04 7.74 7.76 1l5xA1 ASN 138 H 0.03 0.72 -0.26 -0.55 8.53 8.47 1l5xA1 ASN 138 HA 0.01 0.07 0.89 -0.75 4.76 4.98 1l5xA1 ASN 138 HB2 0.02 0.07 0.05 -0.04 2.88 2.97 1l5xA1 ASN 138 HB3 0.02 0.09 0.27 -0.04 2.79 3.14 1l5xA1 ASN 138 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1l5xA1 ASN 138 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 1l5xA1 LYS 139 H 0.01 0.25 0.02 -0.55 8.42 8.15 1l5xA1 LYS 139 HA 0.02 0.14 0.35 -0.75 4.32 4.08 1l5xA1 LYS 139 HB2 0.01 -0.03 0.12 -0.04 1.87 1.92 1l5xA1 LYS 139 HB3 0.00 0.04 -0.02 -0.04 1.79 1.77 1l5xA1 LYS 139 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 1l5xA1 LYS 139 HG3 0.01 0.04 0.00 -0.04 1.46 1.47 1l5xA1 LYS 139 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 1l5xA1 LYS 139 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1l5xA1 LYS 139 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1l5xA1 LYS 139 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 1l5xA1 GLU 140 H 0.00 0.08 -0.12 -0.55 8.60 8.01 1l5xA1 GLU 140 HA -0.02 0.12 0.51 -0.75 4.29 4.16 1l5xA1 GLU 140 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 1l5xA1 GLU 140 HB3 -0.00 -0.04 0.11 -0.04 1.99 2.01 1l5xA1 GLU 140 HG2 -0.01 0.08 -0.21 -0.04 2.34 2.16 1l5xA1 GLU 140 HG3 -0.02 0.04 0.01 -0.04 2.34 2.33 1l5xA1 ALA 141 H 0.00 0.08 -0.17 -0.55 8.40 7.77 1l5xA1 ALA 141 HA -0.01 0.12 0.43 -0.75 4.34 4.14 1l5xA1 ALA 141 HB3 0.01 0.03 0.14 -0.04 1.41 1.54 1l5xA1 VAL 142 H 0.02 0.38 -0.22 -0.55 8.24 7.87 1l5xA1 VAL 142 HA 0.08 -0.00 0.38 -0.75 4.13 3.83 1l5xA1 VAL 142 HB 0.05 0.06 0.11 -0.04 2.12 2.30 1l5xA1 VAL 142 HG13 0.17 -0.02 -0.12 -0.04 0.97 0.96 1l5xA1 VAL 142 HG23 0.05 0.04 -0.07 -0.04 0.95 0.94 1l5xA1 GLU 143 H -0.00 0.43 -0.14 -0.55 8.60 8.34 1l5xA1 GLU 143 HA -0.04 0.03 0.39 -0.75 4.29 3.91 1l5xA1 GLU 143 HB2 -0.03 0.05 0.17 -0.04 2.09 2.24 1l5xA1 GLU 143 HB3 -0.05 -0.05 -0.09 -0.04 1.99 1.77 1l5xA1 GLU 143 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.28 1l5xA1 GLU 143 HG3 -0.00 0.05 0.04 -0.04 2.34 2.38 1l5xA1 ILE 144 H -0.05 0.48 -0.26 -0.55 8.25 7.87 1l5xA1 ILE 144 HA -0.06 0.01 0.32 -0.75 4.18 3.69 1l5xA1 ILE 144 HB -0.03 0.15 0.09 -0.04 1.89 2.06 1l5xA1 ILE 144 HG12 -0.02 -0.00 -0.08 -0.04 1.49 1.35 1l5xA1 ILE 144 HG13 -0.03 0.02 -0.07 -0.04 1.21 1.09 1l5xA1 ILE 144 HG23 0.03 -0.03 -0.02 -0.04 0.93 0.87 1l5xA1 ILE 144 HD13 -0.00 -0.02 -0.38 -0.04 0.88 0.43 1l5xA1 GLY 146 HA2 -2.06 -0.14 0.30 -0.51 4.01 1.60 1l5xA1 GLY 146 HA3 -1.14 0.08 0.18 -0.51 4.01 2.62 1l5xA1 ALA 147 H -0.25 0.60 -0.99 -0.55 8.40 7.22 1l5xA1 ALA 147 HA -0.14 0.01 0.44 -0.75 4.34 3.90 1l5xA1 ALA 147 HB3 -0.10 0.02 0.05 -0.04 1.41 1.35 1l5xA1 VAL 148 H -0.08 0.55 0.20 -0.55 8.24 8.36 1l5xA1 VAL 148 HA 0.01 0.05 0.47 -0.75 4.13 3.90 1l5xA1 VAL 148 HB 0.37 0.01 -0.04 -0.04 2.12 2.41 1l5xA1 VAL 148 HG13 0.09 -0.02 -0.21 -0.04 0.97 0.79 1l5xA1 VAL 148 HG23 0.13 0.08 -0.01 -0.04 0.95 1.11 1l5xA1 VAL 149 H -0.13 0.20 -0.19 -0.55 8.24 7.57 1l5xA1 VAL 149 HA -0.02 -0.00 0.35 -0.75 4.13 3.71 1l5xA1 VAL 149 HB -0.35 0.13 0.05 -0.04 2.12 1.91 1l5xA1 VAL 149 HG13 -0.24 0.01 -0.24 -0.04 0.97 0.45 1l5xA1 VAL 149 HG23 -0.48 -0.02 -0.08 -0.04 0.95 0.33 1l5xA1 SER 150 H -0.15 0.68 -0.21 -0.55 8.46 8.23 1l5xA1 SER 150 HA 0.01 0.02 0.32 -0.75 4.49 4.09 1l5xA1 SER 150 HB2 -0.06 0.04 0.07 -0.04 3.95 3.97 1l5xA1 SER 150 HB3 -0.10 0.22 0.19 -0.04 3.93 4.20 1l5xA1 SER 151 H -0.01 0.53 -0.24 -0.55 8.46 8.20 1l5xA1 SER 151 HA 0.19 0.06 0.40 -0.75 4.49 4.38 1l5xA1 SER 151 HB2 -0.25 -0.09 -0.10 -0.04 3.95 3.47 1l5xA1 SER 151 HB3 -0.20 0.02 0.06 -0.04 3.93 3.78 1l5xA1 THR 152 H 0.13 0.56 -0.17 -0.55 8.28 8.25 1l5xA1 THR 152 HA 0.17 0.02 0.30 -0.75 4.39 4.13 1l5xA1 THR 152 HB 0.14 -0.05 -0.07 -0.04 4.32 4.30 1l5xA1 THR 152 HG23 0.08 -0.00 -0.02 -0.04 1.22 1.24 1l5xA1 ALA 153 H 0.18 0.59 -0.11 -0.55 8.40 8.52 1l5xA1 ALA 153 HA 0.15 0.01 0.36 -0.75 4.34 4.10 1l5xA1 ALA 153 HB3 0.12 0.01 -0.02 -0.04 1.41 1.48 1l5xA1 SER 154 H 0.13 0.57 -0.17 -0.55 8.46 8.44 1l5xA1 SER 154 HA 0.05 0.06 0.49 -0.75 4.49 4.34 1l5xA1 SER 154 HB2 0.06 -0.06 0.03 -0.04 3.95 3.94 1l5xA1 SER 154 HB3 0.08 0.03 0.08 -0.04 3.93 4.07 1l5xA1 TYR 155 H 0.26 0.49 -0.35 -0.55 8.29 8.15 1l5xA1 TYR 155 HA -0.12 -0.02 0.35 -0.75 4.56 4.01 1l5xA1 TYR 155 HB2 0.12 0.05 0.09 -0.04 3.06 3.27 1l5xA1 TYR 155 HB3 0.07 0.11 0.13 -0.04 2.98 3.26 1l5xA1 TYR 155 HD2 -0.17 0.01 -0.16 -0.04 7.15 6.78 1l5xA1 TYR 155 HE2 -0.06 -0.02 -0.02 -0.04 6.85 6.71 1l5xA1 VAL 156 H 0.19 0.49 -0.19 -0.55 8.24 8.18 1l5xA1 VAL 156 HA 0.05 0.11 0.34 -0.75 4.13 3.88 1l5xA1 VAL 156 HB 0.10 0.09 0.09 -0.04 2.12 2.36 1l5xA1 VAL 156 HG13 0.05 -0.03 -0.15 -0.04 0.97 0.81 1l5xA1 VAL 156 HG23 0.17 0.03 -0.07 -0.04 0.95 1.03 1l5xA1 LEU 157 H 0.03 0.60 -0.11 -0.55 8.37 8.34 1l5xA1 LEU 157 HA 0.00 0.03 0.38 -0.75 4.35 4.01 1l5xA1 LEU 157 HB2 0.01 0.02 0.15 -0.04 1.64 1.78 1l5xA1 LEU 157 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.56 1l5xA1 LEU 157 HG 0.05 0.06 -0.00 -0.04 1.64 1.71 1l5xA1 LEU 157 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.77 1l5xA1 LEU 157 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 1l5xA1 LYS 158 H -0.11 0.60 -0.27 -0.55 8.42 8.08 1l5xA1 LYS 158 HA -0.09 0.08 0.66 -0.75 4.32 4.22 1l5xA1 LYS 158 HB2 -0.24 0.09 0.14 -0.04 1.87 1.82 1l5xA1 LYS 158 HB3 -0.16 -0.12 0.03 -0.04 1.79 1.51 1l5xA1 LYS 158 HG2 -0.06 0.06 0.02 -0.04 1.46 1.44 1l5xA1 LYS 158 HG3 -0.09 -0.09 -0.02 -0.04 1.46 1.23 1l5xA1 LYS 158 HD2 -0.07 -0.07 0.02 -0.04 1.69 1.53 1l5xA1 LYS 158 HD3 -0.05 0.04 -0.02 -0.04 1.68 1.61 1l5xA1 LYS 158 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.88 1l5xA1 LYS 158 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.86 1l5xA1 ASN 159 H -0.30 0.55 0.03 -0.55 8.53 8.26 1l5xA1 ASN 159 HA -0.18 0.10 0.86 -0.75 4.76 4.78 1l5xA1 ASN 159 HB2 -0.74 0.16 0.04 -0.04 2.88 2.30 1l5xA1 ASN 159 HB3 -0.30 -0.14 0.09 -0.04 2.79 2.41 1l5xA1 ASN 159 HD21 -0.26 -0.07 -0.06 -0.04 7.03 6.60 1l5xA1 ASN 159 HD22 -0.21 -0.01 -0.01 -0.04 7.74 7.47 1l5xA1 GLY 160 H -0.10 0.56 -0.01 -0.55 8.43 8.33 1l5xA1 GLY 160 HA2 -0.02 0.14 0.25 -0.51 4.01 3.87 1l5xA1 GLY 160 HA3 -0.03 0.07 0.55 -0.51 4.01 4.09 1l5xA1 PRO 162 HA 0.05 -0.09 0.07 -0.51 4.44 3.96 1l5xA1 PRO 162 HB2 0.03 -0.07 0.03 -0.04 2.28 2.22 1l5xA1 PRO 162 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 1l5xA1 PRO 162 HG2 0.05 -0.05 -0.06 -0.04 2.03 1.94 1l5xA1 PRO 162 HG3 0.15 0.06 0.09 -0.04 2.03 2.29 1l5xA1 PRO 162 HD2 0.06 -0.08 -0.09 -0.04 3.68 3.52 1l5xA1 PRO 162 HD3 0.12 0.11 -0.94 -0.04 3.65 2.90 1l5xA1 GLN 163 H 0.02 0.09 0.09 -0.55 8.47 8.11 1l5xA1 GLN 163 HA 0.00 0.09 0.48 -0.75 4.36 4.18 1l5xA1 GLN 163 HB2 0.00 0.06 0.11 -0.04 2.15 2.28 1l5xA1 GLN 163 HB3 -0.00 -0.11 0.07 -0.04 2.02 1.94 1l5xA1 GLN 163 HG2 -0.02 0.17 -0.33 -0.04 2.40 2.19 1l5xA1 GLN 163 HG3 -0.01 -0.01 0.04 -0.04 2.39 2.36 1l5xA1 GLN 163 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1l5xA1 GLN 163 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.63 1l5xA1 GLY 164 H -0.01 0.13 0.20 -0.55 8.43 8.21 1l5xA1 GLY 164 HA2 -0.02 -0.06 0.37 -0.51 4.01 3.79 1l5xA1 GLY 164 HA3 -0.02 0.26 0.67 -0.51 4.01 4.41 1l5xA1 VAL 165 H 0.00 0.52 -0.23 -0.55 8.24 7.98 1l5xA1 VAL 165 HA -0.00 0.10 0.84 -0.75 4.13 4.31 1l5xA1 VAL 165 HB 0.02 0.20 0.06 -0.04 2.12 2.36 1l5xA1 VAL 165 HG13 0.01 -0.05 -0.18 -0.04 0.97 0.72 1l5xA1 VAL 165 HG23 0.00 -0.00 -0.21 -0.04 0.95 0.70 1l5xA1 ASP 166 H 0.01 0.58 0.44 -0.55 8.40 8.87 1l5xA1 ASP 166 HA 0.02 0.23 0.88 -0.75 4.63 5.01 1l5xA1 ASP 166 HB2 -0.00 -0.05 0.07 -0.04 2.71 2.69 1l5xA1 ASP 166 HB3 0.02 0.02 0.01 -0.04 2.70 2.71 1l5xA1 VAL 167 H 0.05 0.38 0.27 -0.55 8.24 8.39 1l5xA1 VAL 167 HA 0.05 0.45 0.94 -0.75 4.13 4.81 1l5xA1 VAL 167 HB 0.20 -0.12 -0.06 -0.04 2.12 2.10 1l5xA1 VAL 167 HG13 0.01 -0.01 -0.31 -0.04 0.97 0.62 1l5xA1 VAL 167 HG23 0.25 -0.01 -0.40 -0.04 0.95 0.76 1l5xA1 ILE 168 H -0.01 0.59 0.35 -0.55 8.25 8.62 1l5xA1 ILE 168 HA -0.03 0.17 0.96 -0.75 4.18 4.53 1l5xA1 ILE 168 HB -0.04 0.03 0.15 -0.04 1.89 1.98 1l5xA1 ILE 168 HG12 -0.01 -0.04 -0.07 -0.04 1.49 1.33 1l5xA1 ILE 168 HG13 0.01 -0.03 -0.29 -0.04 1.21 0.85 1l5xA1 ILE 168 HG23 -0.07 -0.02 -0.24 -0.04 0.93 0.56 1l5xA1 ILE 168 HD13 0.02 0.03 -0.11 -0.04 0.88 0.78 1l5xA1 SER 169 H -0.05 0.80 0.27 -0.55 8.46 8.93 1l5xA1 SER 169 HA -0.15 0.14 0.99 -0.75 4.49 4.71 1l5xA1 SER 169 HB2 -0.04 -0.02 -0.03 -0.04 3.95 3.83 1l5xA1 SER 169 HB3 -0.05 -0.03 0.10 -0.04 3.93 3.91 1l5xA1 VAL 170 H -0.25 0.86 0.42 -0.55 8.24 8.73 1l5xA1 VAL 170 HA -0.18 0.33 1.04 -0.75 4.13 4.57 1l5xA1 VAL 170 HB -0.21 -0.04 0.18 -0.04 2.12 2.01 1l5xA1 VAL 170 HG13 -0.47 -0.01 -0.19 -0.04 0.97 0.27 1l5xA1 VAL 170 HG23 -0.17 0.02 -0.16 -0.04 0.95 0.59 1l5xA1 ASN 171 H -0.19 0.69 0.29 -0.55 8.53 8.78 1l5xA1 ASN 171 HA -0.02 0.25 1.10 -0.75 4.76 5.33 1l5xA1 ASN 171 HB2 -0.07 -0.01 0.10 -0.04 2.88 2.86 1l5xA1 ASN 171 HB3 -0.02 0.02 -0.07 -0.04 2.79 2.68 1l5xA1 ASN 171 HD21 -0.04 0.03 -0.39 -0.04 7.03 6.60 1l5xA1 ASN 171 HD22 -0.06 0.11 -0.31 -0.04 7.74 7.44 1l5xA1 PHE 172 H 0.25 0.67 0.36 -0.55 8.34 9.06 1l5xA1 PHE 172 HA 0.05 0.17 0.74 -0.75 4.62 4.83 1l5xA1 PHE 172 HB2 0.10 -0.15 0.13 -0.04 3.15 3.19 1l5xA1 PHE 172 HB3 0.07 0.15 -0.02 -0.04 3.06 3.22 1l5xA1 PHE 172 HD2 0.10 0.08 -0.11 -0.04 7.28 7.30 1l5xA1 PHE 172 HE2 0.15 -0.02 -0.15 -0.04 7.38 7.32 1l5xA1 PHE 172 HZ 0.07 -0.05 -0.20 -0.04 7.32 7.10 1l5xA1 PRO 173 HA 0.16 0.01 0.51 -0.51 4.44 4.61 1l5xA1 PRO 173 HB2 0.08 -0.09 0.09 -0.04 2.28 2.32 1l5xA1 PRO 173 HB3 0.04 0.17 -0.01 -0.04 2.02 2.18 1l5xA1 PRO 173 HG2 0.11 0.06 -0.18 -0.04 2.03 1.97 1l5xA1 PRO 173 HG3 0.07 0.23 -0.26 -0.04 2.03 2.03 1l5xA1 PRO 173 HD2 0.26 0.02 0.07 -0.04 3.68 3.98 1l5xA1 PRO 173 HD3 0.07 0.26 -0.04 -0.04 3.65 3.91 1l5xA1 ARG 174 H 0.25 0.14 0.18 -0.55 8.46 8.48 1l5xA1 ARG 174 HA 0.03 0.26 0.47 -0.75 4.34 4.35 1l5xA1 ARG 174 HB2 -0.03 0.01 0.17 -0.04 1.90 2.00 1l5xA1 ARG 174 HB3 0.09 -0.01 0.17 -0.04 1.80 2.02 1l5xA1 ARG 174 HG2 -0.02 -0.02 -0.09 -0.04 1.67 1.50 1l5xA1 ARG 174 HG3 -0.04 -0.02 -0.00 -0.04 1.67 1.57 1l5xA1 ARG 174 HD2 -0.10 -0.00 0.02 -0.04 3.22 3.10 1l5xA1 ARG 174 HD3 -0.11 -0.09 0.04 -0.04 3.22 3.02 1l5xA1 ARG 175 H 0.06 0.14 -0.10 -0.55 8.46 8.01 1l5xA1 ARG 175 HA 0.02 0.16 0.96 -0.75 4.34 4.73 1l5xA1 ARG 175 HB2 0.03 0.04 0.09 -0.04 1.90 2.02 1l5xA1 ARG 175 HB3 0.02 -0.02 -0.02 -0.04 1.80 1.73 1l5xA1 ARG 175 HG2 0.02 -0.07 -0.07 -0.04 1.67 1.52 1l5xA1 ARG 175 HG3 0.01 0.02 -0.02 -0.04 1.67 1.65 1l5xA1 ARG 175 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.13 1l5xA1 ARG 175 HD3 0.00 0.13 -0.24 -0.04 3.22 3.07 1l5xA1 LEU 176 H 0.02 0.17 0.04 -0.55 8.37 8.06 1l5xA1 LEU 176 HA 0.05 0.25 0.97 -0.75 4.35 4.86 1l5xA1 LEU 176 HB2 0.01 -0.08 0.18 -0.04 1.64 1.71 1l5xA1 LEU 176 HB3 0.02 0.04 0.08 -0.04 1.64 1.74 1l5xA1 LEU 176 HG 0.08 0.07 -0.30 -0.04 1.64 1.46 1l5xA1 LEU 176 HD13 -0.10 -0.01 -0.06 -0.04 0.93 0.72 1l5xA1 LEU 176 HD23 0.19 0.02 -0.04 -0.04 0.89 1.01 1l5xA1 GLY 177 H 0.02 0.27 0.02 -0.55 8.43 8.20 1l5xA1 GLY 177 HA2 0.01 0.19 0.84 -0.51 4.01 4.54 1l5xA1 GLY 177 HA3 0.01 0.00 0.26 -0.51 4.01 3.77 1l5xA1 ARG 178 H 0.00 0.14 0.12 -0.55 8.46 8.17 1l5xA1 ARG 178 HA -0.00 0.14 0.32 -0.75 4.34 4.04 1l5xA1 ARG 178 HB2 -0.00 -0.05 0.08 -0.04 1.90 1.89 1l5xA1 ARG 178 HB3 -0.00 0.06 0.07 -0.04 1.80 1.88 1l5xA1 ARG 178 HG2 -0.01 0.06 0.06 -0.04 1.67 1.74 1l5xA1 ARG 178 HG3 -0.01 -0.08 0.09 -0.04 1.67 1.63 1l5xA1 ARG 178 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 1l5xA1 ARG 178 HD3 -0.01 0.14 0.04 -0.04 3.22 3.35 1l5xA1 GLY 179 H 0.01 -0.05 -0.43 -0.55 8.43 7.41 1l5xA1 GLY 179 HA2 0.00 0.18 0.70 -0.51 4.01 4.38 1l5xA1 GLY 179 HA3 0.00 -0.06 0.26 -0.51 4.01 3.70 1l5xA1 VAL 180 H 0.01 0.59 -0.04 -0.55 8.24 8.26 1l5xA1 VAL 180 HA 0.01 0.06 0.54 -0.75 4.13 3.99 1l5xA1 VAL 180 HB 0.04 0.02 0.13 -0.04 2.12 2.27 1l5xA1 VAL 180 HG13 0.05 0.02 -0.04 -0.04 0.97 0.96 1l5xA1 VAL 180 HG23 0.03 0.02 0.22 -0.04 0.95 1.18 1l5xA1 ARG 181 H 0.01 0.16 0.27 -0.55 8.46 8.35 1l5xA1 ARG 181 HA 0.00 0.19 0.81 -0.75 4.34 4.58 1l5xA1 ARG 181 HB2 -0.00 -0.03 0.04 -0.04 1.90 1.86 1l5xA1 ARG 181 HB3 -0.01 -0.01 0.13 -0.04 1.80 1.88 1l5xA1 ARG 181 HG2 0.00 0.14 -0.52 -0.04 1.67 1.24 1l5xA1 ARG 181 HG3 -0.00 -0.05 -0.05 -0.04 1.67 1.52 1l5xA1 ARG 181 HD2 -0.01 -0.09 0.09 -0.04 3.22 3.17 1l5xA1 ARG 181 HD3 -0.01 0.15 0.07 -0.04 3.22 3.39 1l5xA1 ALA 182 H -0.02 0.16 0.15 -0.55 8.40 8.14 1l5xA1 ALA 182 HA -0.04 0.25 0.92 -0.75 4.34 4.72 1l5xA1 ALA 182 HB3 -0.04 0.00 -0.03 -0.04 1.41 1.30 1l5xA1 LYS 183 H -0.04 0.62 0.33 -0.55 8.42 8.78 1l5xA1 LYS 183 HA -0.02 0.14 0.86 -0.75 4.32 4.55 1l5xA1 LYS 183 HB2 -0.01 0.03 -0.21 -0.04 1.87 1.65 1l5xA1 LYS 183 HB3 -0.01 -0.07 -0.01 -0.04 1.79 1.66 1l5xA1 LYS 183 HG2 -0.01 0.15 -0.28 -0.04 1.46 1.27 1l5xA1 LYS 183 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 1l5xA1 LYS 183 HD2 0.02 -0.11 -0.10 -0.04 1.69 1.46 1l5xA1 LYS 183 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1l5xA1 LYS 183 HE2 0.01 0.06 -0.05 -0.04 2.99 2.96 1l5xA1 LYS 183 HE3 0.02 0.01 -0.09 -0.04 2.99 2.89 1l5xA1 LEU 184 H -0.03 0.15 0.15 -0.55 8.37 8.09 1l5xA1 LEU 184 HA -0.04 0.23 0.73 -0.75 4.35 4.52 1l5xA1 LEU 184 HB2 -0.04 0.06 0.09 -0.04 1.64 1.72 1l5xA1 LEU 184 HB3 -0.03 -0.06 0.15 -0.04 1.64 1.66 1l5xA1 LEU 184 HG -0.03 -0.01 -0.13 -0.04 1.64 1.43 1l5xA1 LEU 184 HD13 -0.04 0.06 -0.02 -0.04 0.93 0.88 1l5xA1 LEU 184 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.70 1l5xA1 VAL 185 H -0.03 0.76 0.38 -0.55 8.24 8.79 1l5xA1 VAL 185 HA -0.02 0.10 0.68 -0.75 4.13 4.14 1l5xA1 VAL 185 HB -0.01 0.07 -0.48 -0.04 2.12 1.65 1l5xA1 VAL 185 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.68 1l5xA1 VAL 185 HG23 -0.01 0.03 -0.42 -0.04 0.95 0.51 1l5xA1 LYS 186 H -0.02 0.21 0.12 -0.55 8.42 8.18 1l5xA1 LYS 186 HA -0.02 0.19 0.62 -0.75 4.32 4.36 1l5xA1 LYS 186 HB2 -0.01 0.00 0.16 -0.04 1.87 1.98 1l5xA1 LYS 186 HB3 -0.02 0.05 0.13 -0.04 1.79 1.91 1l5xA1 LYS 186 HG2 -0.02 0.17 0.16 -0.04 1.46 1.73 1l5xA1 LYS 186 HG3 -0.02 -0.08 -0.27 -0.04 1.46 1.04 1l5xA1 LYS 186 HD2 -0.02 0.00 0.03 -0.04 1.69 1.67 1l5xA1 LYS 186 HD3 -0.02 0.02 0.05 -0.04 1.68 1.69 1l5xA1 LYS 186 HE2 -0.02 -0.06 -0.04 -0.04 2.99 2.83 1l5xA1 LYS 186 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.92 1l5xA1 ALA 187 H -0.01 0.23 0.19 -0.55 8.40 8.27 1l5xA1 ALA 187 HA -0.02 -0.11 0.75 -0.75 4.34 4.21 1l5xA1 ALA 187 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1l5xA1 ALA 188 H -0.02 -0.10 0.23 -0.55 8.40 7.96 1l5xA1 ALA 188 HA -0.02 0.21 0.54 -0.75 4.34 4.32 1l5xA1 ALA 188 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 1l5xA1 LYS 189 H -0.01 0.19 0.19 -0.55 8.42 8.23 1l5xA1 LYS 189 HA -0.00 0.12 0.49 -0.75 4.32 4.18 1l5xA1 LYS 189 HB2 0.00 -0.02 0.15 -0.04 1.87 1.96 1l5xA1 LYS 189 HB3 0.01 0.03 -0.00 -0.04 1.79 1.79 1l5xA1 LYS 189 HG2 0.00 0.04 0.05 -0.04 1.46 1.51 1l5xA1 LYS 189 HG3 -0.00 0.00 0.09 -0.04 1.46 1.51 1l5xA1 LYS 189 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 1l5xA1 LYS 189 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1l5xA1 LYS 189 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1l5xA1 LYS 189 HE3 -0.00 0.01 0.02 -0.04 2.99 2.99 1l5xA1 LEU 190 H -0.01 0.15 0.03 -0.55 8.37 7.98 1l5xA1 LEU 190 HA -0.01 0.10 0.94 -0.75 4.35 4.63 1l5xA1 LEU 190 HB2 0.01 0.01 -0.05 -0.04 1.64 1.56 1l5xA1 LEU 190 HB3 0.03 0.14 -0.10 -0.04 1.64 1.66 1l5xA1 LEU 190 HG 0.02 -0.11 -0.23 -0.04 1.64 1.27 1l5xA1 LEU 190 HD13 0.04 0.03 -0.05 -0.04 0.93 0.90 1l5xA1 LEU 190 HD23 0.04 0.05 -0.06 -0.04 0.89 0.89 1l5xA1 ARG 191 H -0.08 0.09 0.14 -0.55 8.46 8.05 1l5xA1 ARG 191 HA -0.20 0.13 0.72 -0.75 4.34 4.24 1l5xA1 ARG 191 HB2 -0.26 0.11 -0.05 -0.04 1.90 1.66 1l5xA1 ARG 191 HB3 -0.45 -0.02 0.12 -0.04 1.80 1.41 1l5xA1 ARG 191 HG2 -0.79 0.06 -0.06 -0.04 1.67 0.85 1l5xA1 ARG 191 HG3 -1.46 0.03 -0.22 -0.04 1.67 -0.02 1l5xA1 ARG 191 HD2 -0.30 0.01 0.05 -0.04 3.22 2.94 1l5xA1 ARG 191 HD3 -0.25 -0.08 -0.08 -0.04 3.22 2.77 1l5xA1 TYR 192 H 0.00 0.01 0.14 -0.55 8.29 7.90 1l5xA1 TYR 192 HA 0.07 0.17 0.96 -0.75 4.56 5.00 1l5xA1 TYR 192 HB2 0.15 -0.05 0.08 -0.04 3.06 3.21 1l5xA1 TYR 192 HB3 0.21 0.10 0.04 -0.04 2.98 3.29 1l5xA1 TYR 192 HD2 -0.02 0.01 -0.14 -0.04 7.15 6.96 1l5xA1 TYR 192 HE2 -0.00 0.01 -0.07 -0.04 6.85 6.74 1l5xA1 ALA 193 H 0.19 0.61 0.17 -0.55 8.40 8.82 1l5xA1 ALA 193 HA 0.10 0.03 0.41 -0.75 4.34 4.12 1l5xA1 ALA 193 HB3 0.08 -0.00 -0.01 -0.04 1.41 1.44 1l5xA1 GLN 194 H 0.07 0.11 0.14 -0.55 8.47 8.25 1l5xA1 GLN 194 HA 0.10 0.15 0.46 -0.75 4.36 4.31 1l5xA1 GLN 194 HB2 0.04 0.03 0.09 -0.04 2.15 2.27 1l5xA1 GLN 194 HB3 0.06 0.00 0.11 -0.04 2.02 2.15 1l5xA1 GLN 194 HG2 0.04 -0.08 0.06 -0.04 2.40 2.38 1l5xA1 GLN 194 HG3 0.03 0.02 -0.31 -0.04 2.39 2.08 1l5xA1 GLN 194 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1l5xA1 GLN 194 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.59 1l5xA1 GLN 195 H 0.05 -0.06 -0.30 -0.55 8.47 7.62 1l5xA1 GLN 195 HA 0.02 0.01 0.31 -0.75 4.36 3.95 1l5xA1 GLN 195 HB2 0.03 -0.01 0.04 -0.04 2.15 2.18 1l5xA1 GLN 195 HB3 0.05 -0.06 -0.03 -0.04 2.02 1.93 1l5xA1 GLN 195 HG2 0.03 0.00 -0.48 -0.04 2.40 1.91 1l5xA1 GLN 195 HG3 0.03 0.05 -0.07 -0.04 2.39 2.36 1l5xA1 GLN 195 HE21 0.02 0.03 -0.11 -0.04 6.97 6.87 1l5xA1 GLN 195 HE22 0.03 -0.04 -0.21 -0.04 7.69 7.43 1l5xA1 VAL 196 H 0.01 0.14 0.20 -0.55 8.24 8.04 1l5xA1 VAL 196 HA 0.00 0.23 0.99 -0.75 4.13 4.60 1l5xA1 VAL 196 HB -0.00 -0.06 0.10 -0.04 2.12 2.12 1l5xA1 VAL 196 HG13 0.07 -0.01 -0.27 -0.04 0.97 0.72 1l5xA1 VAL 196 HG23 -0.08 0.05 -0.05 -0.04 0.95 0.83 1l5xA1 VAL 197 H 0.12 0.72 0.29 -0.55 8.24 8.82 1l5xA1 VAL 197 HA 0.05 0.13 0.89 -0.75 4.13 4.45 1l5xA1 VAL 197 HB 0.22 -0.05 0.19 -0.04 2.12 2.44 1l5xA1 VAL 197 HG13 0.07 0.01 -0.17 -0.04 0.97 0.83 1l5xA1 VAL 197 HG23 0.04 0.00 -0.11 -0.04 0.95 0.84 1l5xA1 GLU 198 H 0.01 0.17 0.18 -0.55 8.60 8.42 1l5xA1 GLU 198 HA -0.23 0.24 0.99 -0.75 4.29 4.53 1l5xA1 GLU 198 HB2 0.12 -0.02 0.01 -0.04 2.09 2.17 1l5xA1 GLU 198 HB3 -0.01 -0.03 0.14 -0.04 1.99 2.04 1l5xA1 GLU 198 HG2 -0.19 0.03 -0.20 -0.04 2.34 1.94 1l5xA1 GLU 198 HG3 -0.35 0.03 0.05 -0.04 2.34 2.03 1l5xA1 ARG 199 H -0.66 0.63 0.42 -0.55 8.46 8.30 1l5xA1 ARG 199 HA -0.24 0.17 0.78 -0.75 4.34 4.29 1l5xA1 ARG 199 HB2 -1.47 -0.02 -0.08 -0.04 1.90 0.30 1l5xA1 ARG 199 HB3 -0.44 0.01 0.02 -0.04 1.80 1.35 1l5xA1 ARG 199 HG2 -0.09 0.05 -0.00 -0.04 1.67 1.59 1l5xA1 ARG 199 HG3 -0.12 -0.04 -0.59 -0.04 1.67 0.88 1l5xA1 ARG 199 HD2 0.28 -0.02 -0.12 -0.04 3.22 3.32 1l5xA1 ARG 199 HD3 0.14 0.01 -0.06 -0.04 3.22 3.27 1l5xA1 VAL 200 H -0.10 0.26 0.12 -0.55 8.24 7.97 1l5xA1 VAL 200 HA -0.03 0.16 0.67 -0.75 4.13 4.18 1l5xA1 VAL 200 HB -0.00 -0.00 0.04 -0.04 2.12 2.11 1l5xA1 VAL 200 HG13 0.01 0.06 -0.25 -0.04 0.97 0.75 1l5xA1 VAL 200 HG23 -0.06 -0.01 -0.22 -0.04 0.95 0.63 1l5xA1 ASP 201 H 0.16 0.73 0.11 -0.55 8.40 8.86 1l5xA1 ASP 201 HA 0.18 0.15 0.50 -0.75 4.63 4.70 1l5xA1 ASP 201 HB2 -0.10 0.03 0.16 -0.04 2.71 2.76 1l5xA1 ASP 201 HB3 -0.11 0.08 0.07 -0.04 2.70 2.70 1l5xA1 PRO 202 HA 0.02 0.13 0.45 -0.51 4.44 4.53 1l5xA1 PRO 202 HB2 -0.01 0.01 0.03 -0.04 2.28 2.28 1l5xA1 PRO 202 HB3 0.01 0.05 0.12 -0.04 2.02 2.15 1l5xA1 PRO 202 HG2 -0.01 0.05 0.09 -0.04 2.03 2.12 1l5xA1 PRO 202 HG3 0.02 0.07 0.10 -0.04 2.03 2.17 1l5xA1 PRO 202 HD2 -0.04 0.09 0.20 -0.04 3.68 3.89 1l5xA1 PRO 202 HD3 -0.01 0.14 0.23 -0.04 3.65 3.97 1l5xA1 ARG 203 H -0.00 0.03 -0.38 -0.55 8.46 7.55 1l5xA1 ARG 203 HA -0.00 0.21 0.69 -0.75 4.34 4.49 1l5xA1 ARG 203 HB2 -0.01 -0.05 0.01 -0.04 1.90 1.81 1l5xA1 ARG 203 HB3 -0.01 0.04 0.13 -0.04 1.80 1.92 1l5xA1 ARG 203 HG2 -0.01 0.01 -0.19 -0.04 1.67 1.44 1l5xA1 ARG 203 HG3 -0.02 -0.01 -0.01 -0.04 1.67 1.58 1l5xA1 ARG 203 HD2 -0.02 0.00 -0.00 -0.04 3.22 3.16 1l5xA1 ARG 203 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 1l5xA1 GLY 204 H 0.01 0.58 -0.39 -0.55 8.43 8.08 1l5xA1 GLY 204 HA2 0.01 0.04 0.21 -0.51 4.01 3.76 1l5xA1 GLY 204 HA3 0.00 0.14 0.54 -0.51 4.01 4.18 1l5xA1 VAL 205 H 0.01 -0.02 -0.22 -0.55 8.24 7.46 1l5xA1 VAL 205 HA 0.00 0.17 0.84 -0.75 4.13 4.39 1l5xA1 VAL 205 HB -0.00 -0.07 0.05 -0.04 2.12 2.05 1l5xA1 VAL 205 HG13 0.00 0.06 -0.01 -0.04 0.97 0.99 1l5xA1 VAL 205 HG23 -0.00 0.02 -0.13 -0.04 0.95 0.79 1l5xA1 ARG 206 H -0.02 0.12 0.18 -0.55 8.46 8.19 1l5xA1 ARG 206 HA -0.14 0.24 0.64 -0.75 4.34 4.32 1l5xA1 ARG 206 HB2 -0.03 -0.06 0.18 -0.04 1.90 1.95 1l5xA1 ARG 206 HB3 -0.39 -0.00 -0.02 -0.04 1.80 1.35 1l5xA1 ARG 206 HG2 -0.06 -0.04 0.02 -0.04 1.67 1.54 1l5xA1 ARG 206 HG3 -0.24 0.14 0.05 -0.04 1.67 1.59 1l5xA1 ARG 206 HD2 -0.05 -0.02 -0.00 -0.04 3.22 3.10 1l5xA1 ARG 206 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.20 1l5xA1 TYR 207 H -0.56 0.63 0.42 -0.55 8.29 8.22 1l5xA1 TYR 207 HA -0.34 0.15 0.53 -0.75 4.56 4.15 1l5xA1 TYR 207 HB2 -0.35 -0.02 0.11 -0.04 3.06 2.75 1l5xA1 TYR 207 HB3 -0.23 0.09 -0.01 -0.04 2.98 2.79 1l5xA1 TYR 207 HD2 -0.47 0.05 -0.24 -0.04 7.15 6.45 1l5xA1 TYR 207 HE2 0.01 0.05 -0.43 -0.04 6.85 6.44 1l5xA1 TYR 208 H -0.08 0.21 0.13 -0.55 8.29 7.99 1l5xA1 TYR 208 HA -0.19 0.33 1.15 -0.75 4.56 5.09 1l5xA1 TYR 208 HB2 -0.10 -0.02 0.03 -0.04 3.06 2.93 1l5xA1 TYR 208 HB3 -0.08 0.03 -0.14 -0.04 2.98 2.75 1l5xA1 TYR 208 HD2 -0.06 0.01 -0.14 -0.04 7.15 6.91 1l5xA1 TYR 208 HE2 -0.04 0.02 -0.11 -0.04 6.85 6.67 1l5xA1 TRP 209 H 0.13 0.59 0.30 -0.55 7.97 8.43 1l5xA1 TRP 209 HA 0.03 0.14 0.86 -0.75 4.62 4.89 1l5xA1 TRP 209 HB2 -0.02 -0.06 0.20 -0.04 3.23 3.31 1l5xA1 TRP 209 HB3 -0.00 0.07 0.01 -0.04 3.23 3.27 1l5xA1 TRP 209 HD1 -0.06 0.01 -0.07 -0.04 7.22 7.06 1l5xA1 TRP 209 HE1 0.25 -0.01 -0.08 -0.04 10.20 10.33 1l5xA1 TRP 209 HE3 0.04 0.04 0.07 -0.04 7.59 7.70 1l5xA1 TRP 209 HZ2 0.09 -0.01 -0.04 -0.04 7.44 7.44 1l5xA1 TRP 209 HZ3 0.04 0.02 0.01 -0.04 7.13 7.15 1l5xA1 TRP 209 HH2 0.03 0.00 -0.01 -0.04 7.19 7.17 1l5xA1 LEU 210 H 0.12 0.19 0.17 -0.55 8.37 8.32 1l5xA1 LEU 210 HA -0.19 0.21 0.93 -0.75 4.35 4.55 1l5xA1 LEU 210 HB2 -0.43 0.01 0.08 -0.04 1.64 1.25 1l5xA1 LEU 210 HB3 -1.82 0.02 0.04 -0.04 1.64 -0.16 1l5xA1 LEU 210 HG -0.32 0.05 -0.01 -0.04 1.64 1.32 1l5xA1 LEU 210 HD13 -0.06 -0.01 -0.31 -0.04 0.93 0.51 1l5xA1 LEU 210 HD23 -0.21 0.00 -0.02 -0.04 0.89 0.63 1l5xA1 TYR 211 H -0.36 0.31 0.11 -0.55 8.29 7.80 1l5xA1 TYR 211 HA 0.02 0.12 0.30 -0.75 4.56 4.24 1l5xA1 TYR 211 HB2 -0.31 0.15 -0.03 -0.04 3.06 2.84 1l5xA1 TYR 211 HB3 -0.70 -0.06 0.09 -0.04 2.98 2.27 1l5xA1 TYR 211 HD2 0.01 0.09 -0.11 -0.04 7.15 7.10 1l5xA1 TYR 211 HE2 0.04 0.02 -0.04 -0.04 6.85 6.83 1l5xA1 GLY 212 H 0.04 0.14 -0.40 -0.55 8.43 7.66 1l5xA1 GLY 212 HA2 -0.01 0.13 0.42 -0.51 4.01 4.04 1l5xA1 GLY 212 HA3 0.01 -0.01 0.16 -0.51 4.01 3.65 1l5xA1 ARG 213 H 0.10 0.09 -0.27 -0.55 8.46 7.84 1l5xA1 ARG 213 HA 0.08 0.20 0.89 -0.75 4.34 4.76 1l5xA1 ARG 213 HB2 0.05 0.03 -0.11 -0.04 1.90 1.82 1l5xA1 ARG 213 HB3 0.08 -0.10 0.01 -0.04 1.80 1.75 1l5xA1 ARG 213 HG2 0.07 0.00 -0.32 -0.04 1.67 1.38 1l5xA1 ARG 213 HG3 0.05 0.06 -0.01 -0.04 1.67 1.73 1l5xA1 ARG 213 HD2 0.03 0.04 -0.03 -0.04 3.22 3.22 1l5xA1 ARG 213 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.14 1l5xA1 ASP 214 H 0.10 0.16 0.10 -0.55 8.40 8.21 1l5xA1 ASP 214 HA 0.16 0.10 0.56 -0.75 4.63 4.69 1l5xA1 ASP 214 HB2 0.05 -0.04 0.03 -0.04 2.71 2.71 1l5xA1 ASP 214 HB3 0.01 0.12 -0.03 -0.04 2.70 2.76 1l5xA1 LEU 215 H -0.00 0.69 0.29 -0.55 8.37 8.81 1l5xA1 LEU 215 HA 0.03 0.03 0.57 -0.75 4.35 4.22 1l5xA1 LEU 215 HB2 -0.01 0.10 -0.24 -0.04 1.64 1.46 1l5xA1 LEU 215 HB3 0.00 0.09 -0.28 -0.04 1.64 1.42 1l5xA1 LEU 215 HG 0.05 -0.07 -0.38 -0.04 1.64 1.20 1l5xA1 LEU 215 HD13 0.02 -0.01 -0.21 -0.04 0.93 0.68 1l5xA1 LEU 215 HD23 0.03 0.01 -0.02 -0.04 0.89 0.88 1l5xA1 ALA 216 H 0.02 0.08 0.09 -0.55 8.40 8.04 1l5xA1 ALA 216 HA 0.01 0.10 0.51 -0.75 4.34 4.20 1l5xA1 ALA 216 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 1l5xA1 PRO 217 HA 0.03 0.05 0.51 -0.51 4.44 4.52 1l5xA1 PRO 217 HB2 0.13 -0.03 -0.05 -0.04 2.28 2.29 1l5xA1 PRO 217 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.97 1l5xA1 PRO 217 HG2 0.26 0.04 -0.07 -0.04 2.03 2.22 1l5xA1 PRO 217 HG3 0.00 0.00 -0.15 -0.04 2.03 1.85 1l5xA1 PRO 217 HD2 0.02 0.07 0.17 -0.04 3.68 3.90 1l5xA1 PRO 217 HD3 -0.01 0.24 0.18 -0.04 3.65 4.02 1l5xA1 GLU 218 H 0.00 0.02 0.15 -0.55 8.60 8.22 1l5xA1 GLU 218 HA -0.06 0.20 0.72 -0.75 4.29 4.39 1l5xA1 GLU 218 HB2 -0.05 -0.11 0.09 -0.04 2.09 1.98 1l5xA1 GLU 218 HB3 -0.10 0.14 0.07 -0.04 1.99 2.06 1l5xA1 GLU 218 HG2 -0.03 0.06 0.01 -0.04 2.34 2.34 1l5xA1 GLU 218 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.22 1l5xA1 PRO 219 HA -1.68 -0.00 0.40 -0.51 4.44 2.65 1l5xA1 PRO 219 HB2 -0.29 0.05 -0.03 -0.04 2.28 1.96 1l5xA1 PRO 219 HB3 -0.53 0.04 0.08 -0.04 2.02 1.57 1l5xA1 PRO 219 HG2 -0.22 0.06 0.06 -0.04 2.03 1.89 1l5xA1 PRO 219 HG3 -0.52 0.07 0.06 -0.04 2.03 1.60 1l5xA1 PRO 219 HD2 -0.19 0.10 0.18 -0.04 3.68 3.73 1l5xA1 PRO 219 HD3 -0.20 0.19 0.23 -0.04 3.65 3.83 1l5xA1 GLU 220 H -0.21 0.13 0.13 -0.55 8.60 8.10 1l5xA1 GLU 220 HA -0.05 0.05 0.32 -0.75 4.29 3.86 1l5xA1 GLU 220 HB2 -0.10 0.25 0.01 -0.04 2.09 2.21 1l5xA1 GLU 220 HB3 -0.06 -0.02 0.21 -0.04 1.99 2.09 1l5xA1 GLU 220 HG2 -0.12 -0.11 -0.28 -0.04 2.34 1.79 1l5xA1 GLU 220 HG3 -0.07 0.03 -0.07 -0.04 2.34 2.19 1l5xA1 THR 221 H -0.01 0.11 -0.11 -0.55 8.28 7.71 1l5xA1 THR 221 HA -0.02 0.39 0.78 -0.75 4.39 4.79 1l5xA1 THR 221 HB -0.02 -0.23 0.11 -0.04 4.32 4.15 1l5xA1 THR 221 HG23 -0.04 0.07 -0.24 -0.04 1.22 0.97 1l5xA1 ASP 222 H -0.02 0.55 0.25 -0.55 8.40 8.64 1l5xA1 ASP 222 HA -0.02 0.14 0.35 -0.75 4.63 4.34 1l5xA1 ASP 222 HB2 -0.05 0.02 -0.06 -0.04 2.71 2.59 1l5xA1 ASP 222 HB3 -0.03 0.24 -0.07 -0.04 2.70 2.79 1l5xA1 VAL 223 H -0.03 0.02 -0.12 -0.55 8.24 7.55 1l5xA1 VAL 223 HA -0.11 0.07 0.37 -0.75 4.13 3.71 1l5xA1 VAL 223 HB -0.02 -0.01 0.07 -0.04 2.12 2.11 1l5xA1 VAL 223 HG13 -0.11 0.05 -0.04 -0.04 0.97 0.83 1l5xA1 VAL 223 HG23 -0.09 -0.01 -0.06 -0.04 0.95 0.75 1l5xA1 TYR 224 H 0.10 0.10 -0.28 -0.55 8.29 7.67 1l5xA1 TYR 224 HA -0.06 0.06 0.29 -0.75 4.56 4.10 1l5xA1 TYR 224 HB2 -0.04 0.25 -0.09 -0.04 3.06 3.14 1l5xA1 TYR 224 HB3 -0.04 -0.04 0.10 -0.04 2.98 2.96 1l5xA1 TYR 224 HD2 -0.03 0.07 -0.30 -0.04 7.15 6.84 1l5xA1 TYR 224 HE2 -0.02 0.07 -0.07 -0.04 6.85 6.79 1l5xA1 VAL 225 H 0.08 0.48 -0.16 -0.55 8.24 8.10 1l5xA1 VAL 225 HA 0.03 0.01 0.32 -0.75 4.13 3.74 1l5xA1 VAL 225 HB -0.00 0.05 0.05 -0.04 2.12 2.18 1l5xA1 VAL 225 HG13 -0.02 0.06 -0.40 -0.04 0.97 0.57 1l5xA1 VAL 225 HG23 0.06 0.01 -0.08 -0.04 0.95 0.90 1l5xA1 VAL 226 H -0.07 0.41 -0.20 -0.55 8.24 7.84 1l5xA1 VAL 226 HA -0.06 0.31 0.53 -0.75 4.13 4.16 1l5xA1 VAL 226 HB -0.17 -0.03 0.13 -0.04 2.12 2.01 1l5xA1 VAL 226 HG13 -0.18 -0.02 -0.21 -0.04 0.97 0.52 1l5xA1 VAL 226 HG23 -0.06 0.04 -0.04 -0.04 0.95 0.85 1l5xA1 LEU 227 H -0.19 0.67 0.11 -0.55 8.37 8.41 1l5xA1 LEU 227 HA -0.21 0.08 0.58 -0.75 4.35 4.05 1l5xA1 LEU 227 HB2 -0.19 0.15 0.17 -0.04 1.64 1.72 1l5xA1 LEU 227 HB3 -0.15 0.01 -0.02 -0.04 1.64 1.44 1l5xA1 LEU 227 HG -0.38 0.01 0.04 -0.04 1.64 1.27 1l5xA1 LEU 227 HD13 -0.73 -0.02 -0.05 -0.04 0.93 0.09 1l5xA1 LEU 227 HD23 -0.17 -0.01 0.00 -0.04 0.89 0.67 1l5xA1 LYS 228 H -0.28 0.36 0.06 -0.55 8.42 8.01 1l5xA1 LYS 228 HA -0.19 0.16 0.77 -0.75 4.32 4.31 1l5xA1 LYS 228 HB2 -1.11 0.07 0.14 -0.04 1.87 0.93 1l5xA1 LYS 228 HB3 -0.51 -0.01 0.02 -0.04 1.79 1.25 1l5xA1 LYS 228 HG2 -0.29 -0.09 0.01 -0.04 1.46 1.05 1l5xA1 LYS 228 HG3 -0.43 0.00 -0.01 -0.04 1.46 0.98 1l5xA1 LYS 228 HD2 -0.14 0.08 -0.12 -0.04 1.69 1.47 1l5xA1 LYS 228 HD3 -0.09 -0.03 -0.06 -0.04 1.68 1.46 1l5xA1 LYS 228 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.89 1l5xA1 LYS 228 HE3 -0.16 0.01 -0.00 -0.04 2.99 2.80 1l5xA1 GLU 229 H -0.25 0.39 0.12 -0.55 8.60 8.31 1l5xA1 GLU 229 HA -0.10 0.11 0.59 -0.75 4.29 4.14 1l5xA1 GLU 229 HB2 -0.04 0.10 0.19 -0.04 2.09 2.29 1l5xA1 GLU 229 HB3 -0.02 0.00 0.08 -0.04 1.99 2.02 1l5xA1 GLU 229 HG2 -0.02 0.02 -0.05 -0.04 2.34 2.26 1l5xA1 GLU 229 HG3 -0.16 -0.01 -0.08 -0.04 2.34 2.05 1l5xA1 GLY 230 H -0.08 0.12 -0.37 -0.55 8.43 7.55 1l5xA1 GLY 230 HA2 0.00 0.03 0.37 -0.51 4.01 3.90 1l5xA1 GLY 230 HA3 -0.01 0.01 0.49 -0.51 4.01 3.99 1l5xA1 GLY 231 H -0.03 0.52 -0.02 -0.55 8.43 8.35 1l5xA1 GLY 231 HA2 0.01 0.16 0.78 -0.51 4.01 4.45 1l5xA1 GLY 231 HA3 -0.01 -0.04 0.24 -0.51 4.01 3.69 1l5xA1 ILE 232 H -0.01 0.62 0.27 -0.55 8.25 8.58 1l5xA1 ILE 232 HA -0.07 0.26 0.87 -0.75 4.18 4.48 1l5xA1 ILE 232 HB -0.05 -0.07 -0.03 -0.04 1.89 1.70 1l5xA1 ILE 232 HG12 0.09 -0.03 -0.05 -0.04 1.49 1.46 1l5xA1 ILE 232 HG13 0.07 0.02 -0.15 -0.04 1.21 1.10 1l5xA1 ILE 232 HG23 -0.32 -0.01 -0.25 -0.04 0.93 0.31 1l5xA1 ILE 232 HD13 0.10 -0.01 -0.20 -0.04 0.88 0.74 1l5xA1 ALA 233 H -0.10 0.45 0.24 -0.55 8.40 8.44 1l5xA1 ALA 233 HA -0.06 0.24 0.89 -0.75 4.34 4.66 1l5xA1 ALA 233 HB3 -0.06 -0.03 0.05 -0.04 1.41 1.33 1l5xA1 ILE 234 H -0.06 0.67 0.35 -0.55 8.25 8.66 1l5xA1 ILE 234 HA -0.10 0.18 0.89 -0.75 4.18 4.39 1l5xA1 ILE 234 HB -0.06 -0.05 0.08 -0.04 1.89 1.82 1l5xA1 ILE 234 HG12 -0.07 -0.01 -0.23 -0.04 1.49 1.13 1l5xA1 ILE 234 HG13 -0.06 0.03 -0.14 -0.04 1.21 0.99 1l5xA1 ILE 234 HG23 -0.06 0.01 -0.15 -0.04 0.93 0.68 1l5xA1 ILE 234 HD13 -0.11 0.03 -0.20 -0.04 0.88 0.56 1l5xA1 THR 235 H -0.07 0.71 0.24 -0.55 8.28 8.62 1l5xA1 THR 235 HA -0.03 0.30 1.09 -0.75 4.39 5.00 1l5xA1 THR 235 HB -0.03 -0.08 0.13 -0.04 4.32 4.30 1l5xA1 THR 235 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 1l5xA1 PRO 236 HA -0.01 0.19 0.77 -0.51 4.44 4.88 1l5xA1 PRO 236 HB2 -0.01 0.05 -0.00 -0.04 2.28 2.28 1l5xA1 PRO 236 HB3 -0.01 0.05 0.04 -0.04 2.02 2.06 1l5xA1 PRO 236 HG2 -0.01 -0.01 0.12 -0.04 2.03 2.09 1l5xA1 PRO 236 HG3 -0.02 0.04 0.02 -0.04 2.03 2.03 1l5xA1 PRO 236 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 1l5xA1 PRO 236 HD3 -0.03 0.19 0.08 -0.04 3.65 3.85 1l5xA1 LEU 237 H 0.02 0.83 0.46 -0.55 8.37 9.13 1l5xA1 LEU 237 HA 0.01 0.17 1.01 -0.75 4.35 4.78 1l5xA1 LEU 237 HB2 0.12 -0.02 0.07 -0.04 1.64 1.78 1l5xA1 LEU 237 HB3 0.08 0.04 -0.01 -0.04 1.64 1.70 1l5xA1 LEU 237 HG 0.04 0.08 -0.32 -0.04 1.64 1.40 1l5xA1 LEU 237 HD13 0.17 -0.02 -0.11 -0.04 0.93 0.94 1l5xA1 LEU 237 HD23 0.04 0.01 -0.07 -0.04 0.89 0.84 1l5xA1 THR 238 H -0.02 0.24 0.22 -0.55 8.28 8.17 1l5xA1 THR 238 HA -0.03 0.09 0.95 -0.75 4.39 4.65 1l5xA1 THR 238 HB -0.03 0.32 0.13 -0.04 4.32 4.70 1l5xA1 THR 238 HG23 -0.03 0.01 0.05 -0.04 1.22 1.21 1l5xA1 LEU 239 H -0.08 0.22 0.07 -0.55 8.37 8.03 1l5xA1 LEU 239 HA -0.23 0.22 0.80 -0.75 4.35 4.39 1l5xA1 LEU 239 HB2 -0.11 0.06 0.02 -0.04 1.64 1.57 1l5xA1 LEU 239 HB3 -0.19 -0.01 0.15 -0.04 1.64 1.54 1l5xA1 LEU 239 HG -0.24 -0.06 -0.22 -0.04 1.64 1.09 1l5xA1 LEU 239 HD13 -0.12 -0.00 -0.02 -0.04 0.93 0.74 1l5xA1 LEU 239 HD23 -1.17 0.02 -0.09 -0.04 0.89 -0.39 1l5xA1 ASN 240 H -0.06 0.08 -0.30 -0.55 8.53 7.70 1l5xA1 ASN 240 HA -0.04 0.09 0.62 -0.75 4.76 4.66 1l5xA1 ASN 240 HB2 -0.03 0.01 0.08 -0.04 2.88 2.89 1l5xA1 ASN 240 HB3 -0.04 0.07 0.16 -0.04 2.79 2.94 1l5xA1 ASN 240 HD21 -0.02 -0.05 0.00 -0.04 7.03 6.93 1l5xA1 ASN 240 HD22 -0.03 0.02 0.00 -0.04 7.74 7.69 1l5xA1 LEU 241 H -0.05 0.35 0.15 -0.55 8.37 8.27 1l5xA1 LEU 241 HA -0.04 0.16 0.40 -0.75 4.35 4.12 1l5xA1 LEU 241 HB2 -0.04 0.03 0.10 -0.04 1.64 1.69 1l5xA1 LEU 241 HB3 -0.03 -0.05 0.06 -0.04 1.64 1.59 1l5xA1 LEU 241 HG -0.04 -0.02 0.00 -0.04 1.64 1.54 1l5xA1 LEU 241 HD13 -0.10 0.05 -0.20 -0.04 0.93 0.65 1l5xA1 LEU 241 HD23 -0.05 -0.00 0.01 -0.04 0.89 0.81 1l5xA1 ASN 242 H -0.02 0.02 -0.40 -0.55 8.53 7.59 1l5xA1 ASN 242 HA -0.01 0.01 0.48 -0.75 4.76 4.49 1l5xA1 ASN 242 HB2 -0.01 0.05 0.09 -0.04 2.88 2.97 1l5xA1 ASN 242 HB3 -0.01 -0.12 0.01 -0.04 2.79 2.63 1l5xA1 ASN 242 HD21 -0.01 0.05 0.01 -0.04 7.03 7.04 1l5xA1 ASN 242 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 1l5xA1 ALA 243 H -0.01 0.12 0.21 -0.55 8.40 8.18 1l5xA1 ALA 243 HA -0.01 0.20 0.35 -0.75 4.34 4.13 1l5xA1 ALA 243 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.43 1l5xA1 VAL 244 H -0.00 -0.03 -0.19 -0.55 8.24 7.46 1l5xA1 VAL 244 HA 0.00 0.04 0.30 -0.75 4.13 3.72 1l5xA1 VAL 244 HB 0.00 0.03 -0.01 -0.04 2.12 2.10 1l5xA1 VAL 244 HG13 0.00 -0.01 0.04 -0.04 0.97 0.96 1l5xA1 VAL 244 HG23 -0.00 -0.00 -0.03 -0.04 0.95 0.87 1l5xA1 ASP 245 H -0.00 0.03 -0.32 -0.55 8.40 7.56 1l5xA1 ASP 245 HA 0.01 -0.05 0.37 -0.75 4.63 4.21 1l5xA1 ASP 245 HB2 -0.01 0.14 0.09 -0.04 2.71 2.89 1l5xA1 ASP 245 HB3 -0.01 0.02 -0.05 -0.04 2.70 2.62 1l5xA1 ALA 246 H 0.03 0.06 0.28 -0.55 8.40 8.22 1l5xA1 ALA 246 HA 0.02 0.23 0.80 -0.75 4.34 4.63 1l5xA1 ALA 246 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 1l5xA1 HIS 247 H 0.11 0.06 0.08 -0.55 8.41 8.11 1l5xA1 HIS 247 HA -0.00 0.16 0.82 -0.75 4.63 4.85 1l5xA1 HIS 247 HB2 -0.00 0.00 0.06 -0.04 3.26 3.28 1l5xA1 HIS 247 HB3 -0.00 -0.04 0.19 -0.04 3.20 3.31 1l5xA1 HIS 247 HD2 -0.00 -0.02 -0.02 -0.04 6.97 6.88 1l5xA1 HIS 247 HE1 -0.00 0.01 -0.06 -0.04 7.75 7.65 1l5xA1 ARG 248 H -0.10 0.28 0.05 -0.55 8.46 8.14 1l5xA1 ARG 248 HA -0.17 0.11 0.91 -0.75 4.34 4.43 1l5xA1 ARG 248 HB2 -0.06 0.03 -0.07 -0.04 1.90 1.76 1l5xA1 ARG 248 HB3 -0.06 0.00 -0.06 -0.04 1.80 1.64 1l5xA1 ARG 248 HG2 -0.03 -0.25 -0.77 -0.04 1.67 0.57 1l5xA1 ARG 248 HG3 -0.03 0.04 -0.07 -0.04 1.67 1.57 1l5xA1 ARG 248 HD2 -0.03 -0.11 -0.20 -0.04 3.22 2.84 1l5xA1 ARG 248 HD3 -0.01 0.45 -0.18 -0.04 3.22 3.43 1l5xA1 GLU 249 H -0.16 0.13 0.10 -0.55 8.60 8.12 1l5xA1 GLU 249 HA -0.13 0.06 0.51 -0.75 4.29 3.98 1l5xA1 GLU 249 HB2 -0.07 -0.02 0.11 -0.04 2.09 2.06 1l5xA1 GLU 249 HB3 -0.05 0.03 -0.12 -0.04 1.99 1.80 1l5xA1 GLU 249 HG2 -0.08 0.02 -0.03 -0.04 2.34 2.21 1l5xA1 GLU 249 HG3 -0.21 -0.03 -0.05 -0.04 2.34 2.02 1l5xA1 VAL 250 H -0.04 0.19 0.21 -0.55 8.24 8.04 1l5xA1 VAL 250 HA -0.02 0.44 0.92 -0.75 4.13 4.72 1l5xA1 VAL 250 HB -0.02 -0.06 0.10 -0.04 2.12 2.10 1l5xA1 VAL 250 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 1l5xA1 VAL 250 HG23 -0.03 0.03 -0.22 -0.04 0.95 0.69 1l5xA1 ASP 251 H -0.00 0.60 0.09 -0.55 8.40 8.54 1l5xA1 ASP 251 HA 0.00 0.17 0.56 -0.75 4.63 4.61 1l5xA1 ASP 251 HB2 0.01 -0.03 0.12 -0.04 2.71 2.77 1l5xA1 ASP 251 HB3 0.02 -0.01 0.16 -0.04 2.70 2.83 1l5xA1 ASP 253 HA 0.00 -0.01 0.33 -0.75 4.63 4.20 1l5xA1 ASP 253 HB2 0.02 -0.03 0.02 -0.04 2.71 2.67 1l5xA1 ASP 253 HB3 0.02 0.03 -0.03 -0.04 2.70 2.68 1l5xA1 SER 254 H 0.03 0.17 -0.76 -0.55 8.46 7.34 1l5xA1 SER 254 HA 0.10 0.05 0.50 -0.75 4.49 4.38 1l5xA1 SER 254 HB2 0.08 -0.04 0.06 -0.04 3.95 4.01 1l5xA1 SER 254 HB3 0.06 0.09 0.12 -0.04 3.93 4.16 1l5xA1 LEU 255 H -0.00 0.38 0.23 -0.55 8.37 8.43 1l5xA1 LEU 255 HA -0.07 0.11 0.45 -0.75 4.35 4.08 1l5xA1 LEU 255 HB2 -0.02 -0.05 -0.03 -0.04 1.64 1.49 1l5xA1 LEU 255 HB3 -0.04 -0.03 -0.06 -0.04 1.64 1.48 1l5xA1 LEU 255 HG -0.00 0.11 0.04 -0.04 1.64 1.74 1l5xA1 LEU 255 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.77 1l5xA1 LEU 255 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 1l5xA1 ASN 256 H -0.03 0.05 -0.34 -0.55 8.53 7.67 1l5xA1 ASN 256 HA -0.04 0.01 0.42 -0.75 4.76 4.39 1l5xA1 ASN 256 HB2 -0.01 0.12 0.13 -0.04 2.88 3.08 1l5xA1 ASN 256 HB3 -0.01 -0.04 -0.02 -0.04 2.79 2.68 1l5xA1 ASN 256 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.96 1l5xA1 ASN 256 HD22 -0.01 0.02 0.05 -0.04 7.74 7.76 1l5xA1 ARG 257 H -0.03 0.56 -0.12 -0.55 8.46 8.32 1l5xA1 ARG 257 HA -0.00 -0.04 0.33 -0.75 4.34 3.88 1l5xA1 ARG 257 HB2 0.06 0.16 0.20 -0.04 1.90 2.27 1l5xA1 ARG 257 HB3 0.11 -0.05 0.13 -0.04 1.80 1.94 1l5xA1 ARG 257 HG2 0.03 -0.08 0.02 -0.04 1.67 1.60 1l5xA1 ARG 257 HG3 0.03 0.23 0.03 -0.04 1.67 1.92 1l5xA1 ARG 257 HD2 0.07 -0.02 0.02 -0.04 3.22 3.25 1l5xA1 ARG 257 HD3 0.04 -0.06 -0.02 -0.04 3.22 3.14 1l5xA1 VAL 259 HA -0.06 -0.11 0.30 -0.75 4.13 3.50 1l5xA1 VAL 259 HB -0.05 0.06 0.07 -0.04 2.12 2.17 1l5xA1 VAL 259 HG13 -0.03 -0.06 -0.19 -0.04 0.97 0.64 1l5xA1 VAL 259 HG23 -0.06 0.03 0.01 -0.04 0.95 0.89 1l5xA1 GLU 260 H -0.03 0.76 -0.73 -0.55 8.60 8.05 1l5xA1 GLU 260 HA -0.00 -0.03 0.43 -0.75 4.29 3.93 1l5xA1 GLU 260 HB2 0.00 0.02 0.09 -0.04 2.09 2.16 1l5xA1 GLU 260 HB3 0.03 0.15 0.15 -0.04 1.99 2.28 1l5xA1 GLU 260 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.30 1l5xA1 GLU 260 HG3 0.05 -0.02 -0.14 -0.04 2.34 2.19 1l5xA1 TYR 261 H 0.10 0.67 0.31 -0.55 8.29 8.81 1l5xA1 TYR 261 HA 0.01 0.00 0.49 -0.75 4.56 4.31 1l5xA1 TYR 261 HB2 0.04 0.13 0.13 -0.04 3.06 3.31 1l5xA1 TYR 261 HB3 -0.06 0.03 -0.00 -0.04 2.98 2.91 1l5xA1 TYR 261 HD2 0.09 0.01 -0.05 -0.04 7.15 7.16 1l5xA1 TYR 261 HE2 0.07 0.04 0.01 -0.04 6.85 6.92 1l5xA1 ILE 262 H -0.01 0.23 -0.24 -0.55 8.25 7.68 1l5xA1 ILE 262 HA -0.17 0.06 0.40 -0.75 4.18 3.72 1l5xA1 ILE 262 HB -0.04 0.18 0.11 -0.04 1.89 2.10 1l5xA1 ILE 262 HG12 0.01 -0.01 -0.02 -0.04 1.49 1.43 1l5xA1 ILE 262 HG13 -0.00 0.02 -0.04 -0.04 1.21 1.16 1l5xA1 ILE 262 HG23 -0.03 -0.03 -0.14 -0.04 0.93 0.69 1l5xA1 ILE 262 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 1l5xA1 ASN 263 H -0.04 0.54 -0.16 -0.55 8.53 8.32 1l5xA1 ASN 263 HA -0.04 0.03 0.52 -0.75 4.76 4.52 1l5xA1 ASN 263 HB2 -0.02 0.11 0.17 -0.04 2.88 3.10 1l5xA1 ASN 263 HB3 -0.02 -0.04 0.05 -0.04 2.79 2.74 1l5xA1 ASN 263 HD21 -0.02 0.43 0.13 -0.04 7.03 7.52 1l5xA1 ASN 263 HD22 -0.02 -0.04 -0.02 -0.04 7.74 7.63 1l5xA1 ALA 264 H -0.05 0.59 -0.09 -0.55 8.40 8.30 1l5xA1 ALA 264 HA -0.02 0.01 0.56 -0.75 4.34 4.14 1l5xA1 ALA 264 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 1l5xA1 SER 265 H -0.20 0.57 -0.17 -0.55 8.46 8.11 1l5xA1 SER 265 HA -0.13 -0.00 0.40 -0.75 4.49 4.01 1l5xA1 SER 265 HB2 -0.19 0.11 0.11 -0.04 3.95 3.94 1l5xA1 SER 265 HB3 -0.17 -0.05 0.04 -0.04 3.93 3.70 1l5xA1 LEU 266 H -0.08 0.55 -0.12 -0.55 8.37 8.18 1l5xA1 LEU 266 HA -0.04 0.01 0.47 -0.75 4.35 4.03 1l5xA1 LEU 266 HB2 -0.03 0.04 0.19 -0.04 1.64 1.79 1l5xA1 LEU 266 HB3 -0.02 0.07 0.05 -0.04 1.64 1.70 1l5xA1 LEU 266 HG -0.04 0.18 0.06 -0.04 1.64 1.79 1l5xA1 LEU 266 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 1l5xA1 LEU 266 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.82 1l5xA1 SER 267 H -0.04 0.42 -0.34 -0.55 8.46 7.96 1l5xA1 SER 267 HA -0.01 0.04 0.51 -0.75 4.49 4.28 1l5xA1 SER 267 HB2 -0.01 0.08 0.17 -0.04 3.95 4.15 1l5xA1 SER 267 HB3 -0.01 0.11 0.20 -0.04 3.93 4.19 1l5xA1 LYS 268 H -0.03 0.62 -0.01 -0.55 8.42 8.45 1l5xA1 LYS 268 HA -0.00 -0.01 0.45 -0.75 4.32 4.00 1l5xA1 LYS 268 HB2 -0.04 0.11 0.15 -0.04 1.87 2.04 1l5xA1 LYS 268 HB3 -0.04 -0.05 0.02 -0.04 1.79 1.68 1l5xA1 LYS 268 HG2 -0.02 -0.07 0.04 -0.04 1.46 1.38 1l5xA1 LYS 268 HG3 -0.02 0.18 0.11 -0.04 1.46 1.69 1l5xA1 LYS 268 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.60 1l5xA1 LYS 268 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1l5xA1 LYS 268 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1l5xA1 LYS 268 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 1l5xA1 LEU 269 H -0.04 0.60 -0.25 -0.55 8.37 8.14 1l5xA1 LEU 269 HA -0.03 -0.01 0.39 -0.75 4.35 3.94 1l5xA1 LEU 269 HB2 -0.05 0.05 0.08 -0.04 1.64 1.68 1l5xA1 LEU 269 HB3 -0.04 0.13 0.15 -0.04 1.64 1.84 1l5xA1 LEU 269 HG -0.03 -0.05 -0.28 -0.04 1.64 1.24 1l5xA1 LEU 269 HD13 -0.04 -0.03 -0.01 -0.04 0.93 0.80 1l5xA1 LEU 269 HD23 -0.05 -0.01 -0.19 -0.04 0.89 0.60 1l5xA1 ALA 270 H -0.01 0.68 -0.05 -0.55 8.40 8.47 1l5xA1 ALA 270 HA -0.01 -0.07 0.45 -0.75 4.34 3.95 1l5xA1 ALA 270 HB3 -0.00 0.04 0.16 -0.04 1.41 1.57 1l5xA1 ALA 271 H 0.02 0.52 -0.27 -0.55 8.40 8.13 1l5xA1 ALA 271 HA 0.06 -0.02 0.39 -0.75 4.34 4.02 1l5xA1 ALA 271 HB3 0.18 0.03 0.09 -0.04 1.41 1.67 1l5xA1 ALA 272 H 0.03 0.54 -0.12 -0.55 8.40 8.29 1l5xA1 ALA 272 HA 0.06 0.03 0.38 -0.75 4.34 4.06 1l5xA1 ALA 272 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 1l5xA1 LEU 273 H -0.03 0.75 -0.04 -0.55 8.37 8.51 1l5xA1 LEU 273 HA -0.14 -0.01 0.39 -0.75 4.35 3.84 1l5xA1 LEU 273 HB2 -0.04 0.22 0.17 -0.04 1.64 1.94 1l5xA1 LEU 273 HB3 -0.07 -0.07 -0.00 -0.04 1.64 1.46 1l5xA1 LEU 273 HG -0.07 -0.09 0.07 -0.04 1.64 1.50 1l5xA1 LEU 273 HD13 -0.06 0.02 -0.01 -0.04 0.93 0.83 1l5xA1 LEU 273 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.77 1l5xA1 GLU 274 H -0.02 0.40 -0.67 -0.55 8.60 7.76 1l5xA1 GLU 274 HA -0.00 0.05 0.59 -0.75 4.29 4.18 1l5xA1 GLU 274 HB2 -0.00 0.17 0.17 -0.04 2.09 2.39 1l5xA1 GLU 274 HB3 0.02 -0.08 0.21 -0.04 1.99 2.10 1l5xA1 GLU 274 HG2 0.01 -0.09 0.02 -0.04 2.34 2.24 1l5xA1 GLU 274 HG3 -0.01 0.28 0.05 -0.04 2.34 2.62 1l5xA1 HIS 275 H -0.31 0.28 -1.04 -0.55 8.41 6.79 1l5xA1 HIS 275 HA 0.03 0.04 0.28 -0.75 4.63 4.23 1l5xA1 HIS 275 HB2 0.01 0.09 -0.09 -0.04 3.26 3.24 1l5xA1 HIS 275 HB3 0.02 -0.06 0.15 -0.04 3.20 3.27 1l5xA1 HIS 275 HD2 0.01 -0.02 0.04 -0.04 6.97 6.95 1l5xA1 HIS 275 HE1 0.00 -0.06 0.02 -0.04 7.75 7.67 1l5xA1 HIS 276 H 0.10 0.03 -1.32 -0.55 8.41 6.68 1l5xA1 HIS 276 HA 0.02 0.02 0.11 -0.75 4.63 4.03 1l5xA1 HIS 276 HB2 -0.00 0.26 -0.02 -0.04 3.26 3.46 1l5xA1 HIS 276 HB3 0.01 -0.04 -0.09 -0.04 3.20 3.03 1l5xA1 HIS 276 HD2 0.01 -0.01 0.02 -0.04 6.97 6.95 1l5xA1 HIS 276 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.65