============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 8 0.840 26.584 13.400 39.924 -99.200 -91.000 HIS 53 0.900 13.344 9.101 33.341 -99.200 -91.000 PHE 63 1.000 19.412 3.360 48.878 -99.200 -91.000 TYR 65 0.840 15.462 7.610 51.896 -99.200 -91.000 PHE 70 1.000 7.356 7.910 52.104 -99.200 -91.000 PHE 85 1.000 12.481 17.411 35.357 -99.200 -91.000 PHE 115 1.000 13.663 -0.024 44.441 -99.200 -91.000 HIS 116 0.900 17.670 4.478 44.522 -99.200 -91.000 PHE 119 1.000 17.394 -5.680 41.875 -99.200 -91.000 TYR 126 0.840 11.044 -14.903 46.171 -99.200 -91.000 HIS 160 0.900 11.874 -13.614 37.847 -99.200 -91.000 HIS 177 0.900 33.269 -5.889 24.387 -99.200 -91.000 HIS 178 0.900 32.989 -8.026 27.853 -99.200 -91.000 PHE 179 1.000 27.873 -4.173 31.297 -99.200 -91.000 HIS 188 0.900 23.291 5.290 35.606 -99.200 -91.000 TRP 194 1.040 35.555 13.356 41.208 -99.200 -91.000 TRP6 194 1.020 34.139 14.815 42.416 -99.200 -91.000 TYR 200 0.840 44.030 33.863 47.899 -99.200 -91.000 TYR 202 0.840 40.815 24.866 46.367 -99.200 -91.000 TYR 205 0.840 31.923 12.608 38.179 -99.200 -91.000 HIS 221 0.900 25.652 -5.367 19.942 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x8cA1 ALA 2 HA 0.03 0.15 0.27 -0.75 4.34 4.04 1x8cA1 ALA 2 HB3 0.02 -0.04 -0.09 -0.04 1.41 1.27 1x8cA1 LEU 3 H 0.01 0.64 0.32 -0.55 8.37 8.79 1x8cA1 LEU 3 HA -0.00 0.09 0.68 -0.75 4.35 4.36 1x8cA1 LEU 3 HB2 0.00 0.06 0.08 -0.04 1.64 1.75 1x8cA1 LEU 3 HB3 -0.00 -0.07 0.18 -0.04 1.64 1.71 1x8cA1 LEU 3 HG -0.00 -0.00 -0.11 -0.04 1.64 1.48 1x8cA1 LEU 3 HD13 -0.02 -0.02 -0.46 -0.04 0.93 0.39 1x8cA1 LEU 3 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 1x8cA1 LEU 4 H -0.02 0.20 0.21 -0.55 8.37 8.22 1x8cA1 LEU 4 HA -0.03 0.20 0.94 -0.75 4.35 4.71 1x8cA1 LEU 4 HB2 -0.02 0.06 -0.01 -0.04 1.64 1.63 1x8cA1 LEU 4 HB3 -0.02 0.01 0.22 -0.04 1.64 1.81 1x8cA1 LEU 4 HG -0.05 -0.10 -0.30 -0.04 1.64 1.15 1x8cA1 LEU 4 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.69 1x8cA1 LEU 4 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 1x8cA1 GLU 5 H -0.04 0.83 0.34 -0.55 8.60 9.17 1x8cA1 GLU 5 HA -0.07 0.27 0.93 -0.75 4.29 4.66 1x8cA1 GLU 5 HB2 -0.02 0.03 -0.18 -0.04 2.09 1.87 1x8cA1 GLU 5 HB3 0.02 0.02 0.02 -0.04 1.99 2.00 1x8cA1 GLU 5 HG2 -0.03 -0.09 -0.50 -0.04 2.34 1.68 1x8cA1 GLU 5 HG3 -0.06 0.00 -0.46 -0.04 2.34 1.78 1x8cA1 ILE 6 H -0.09 0.68 0.35 -0.55 8.25 8.63 1x8cA1 ILE 6 HA -0.21 0.31 1.08 -0.75 4.18 4.60 1x8cA1 ILE 6 HB -0.08 -0.01 0.09 -0.04 1.89 1.85 1x8cA1 ILE 6 HG12 -0.07 0.03 -0.21 -0.04 1.49 1.20 1x8cA1 ILE 6 HG13 -0.06 -0.02 -0.08 -0.04 1.21 1.01 1x8cA1 ILE 6 HG23 -0.07 -0.02 -0.23 -0.04 0.93 0.57 1x8cA1 ILE 6 HD13 -0.08 0.02 -0.20 -0.04 0.88 0.58 1x8cA1 CYS 7 H -0.29 0.49 0.22 -0.55 8.50 8.38 1x8cA1 CYS 7 HA -0.12 0.17 0.73 -0.75 4.58 4.60 1x8cA1 CYS 7 HB2 -0.07 -0.02 -0.05 -0.04 2.97 2.80 1x8cA1 CYS 7 HB3 -0.08 -0.13 0.08 -0.04 2.97 2.80 1x8cA1 CYS 8 H -0.17 0.75 0.35 -0.55 8.50 8.89 1x8cA1 CYS 8 HA -0.02 0.12 0.93 -0.75 4.58 4.86 1x8cA1 CYS 8 HB2 -0.06 0.07 0.05 -0.04 2.97 2.98 1x8cA1 CYS 8 HB3 -0.03 -0.14 -0.05 -0.04 2.97 2.72 1x8cA1 TYR 9 H 0.18 0.14 0.10 -0.55 8.29 8.16 1x8cA1 TYR 9 HA -0.00 0.48 0.90 -0.75 4.56 5.18 1x8cA1 TYR 9 HB2 0.01 0.07 0.10 -0.04 3.06 3.20 1x8cA1 TYR 9 HB3 -0.00 -0.08 0.17 -0.04 2.98 3.03 1x8cA1 TYR 9 HD2 0.05 -0.04 -0.36 -0.04 7.15 6.77 1x8cA1 TYR 9 HE2 -0.07 0.04 -0.31 -0.04 6.85 6.47 1x8cA1 SER 10 H 0.02 0.20 -0.25 -0.55 8.46 7.88 1x8cA1 SER 10 HA 0.04 0.18 0.38 -0.75 4.49 4.34 1x8cA1 SER 10 HB2 0.03 0.08 0.18 -0.04 3.95 4.20 1x8cA1 SER 10 HB3 0.05 0.15 -0.24 -0.04 3.93 3.85 1x8cA1 GLU 12 HA 0.00 0.05 0.33 -0.75 4.29 3.92 1x8cA1 GLU 12 HB2 0.00 -0.05 0.05 -0.04 2.09 2.06 1x8cA1 GLU 12 HB3 -0.00 0.02 -0.05 -0.04 1.99 1.92 1x8cA1 GLU 12 HG2 0.00 0.04 0.05 -0.04 2.34 2.39 1x8cA1 GLU 12 HG3 0.01 0.02 0.09 -0.04 2.34 2.42 1x8cA1 CYS 13 H 0.01 0.14 -0.90 -0.55 8.50 7.19 1x8cA1 CYS 13 HA -0.02 0.05 0.48 -0.75 4.58 4.34 1x8cA1 CYS 13 HB2 0.01 0.03 0.09 -0.04 2.97 3.07 1x8cA1 CYS 13 HB3 -0.00 0.03 0.07 -0.04 2.97 3.02 1x8cA1 ALA 14 H -0.00 0.47 0.31 -0.55 8.40 8.63 1x8cA1 ALA 14 HA -0.02 0.07 0.38 -0.75 4.34 4.01 1x8cA1 ALA 14 HB3 0.00 0.04 -0.02 -0.04 1.41 1.39 1x8cA1 LEU 15 H -0.00 0.11 -0.32 -0.55 8.37 7.60 1x8cA1 LEU 15 HA -0.01 0.10 0.38 -0.75 4.35 4.07 1x8cA1 LEU 15 HB2 -0.00 0.01 0.13 -0.04 1.64 1.73 1x8cA1 LEU 15 HB3 -0.01 0.01 -0.07 -0.04 1.64 1.53 1x8cA1 LEU 15 HG 0.00 -0.01 -0.08 -0.04 1.64 1.51 1x8cA1 LEU 15 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.89 1x8cA1 LEU 15 HD23 -0.00 0.04 0.03 -0.04 0.89 0.92 1x8cA1 THR 16 H -0.01 0.48 -0.15 -0.55 8.28 8.05 1x8cA1 THR 16 HA -0.01 0.03 0.39 -0.75 4.39 4.04 1x8cA1 THR 16 HB -0.02 0.08 0.15 -0.04 4.32 4.48 1x8cA1 THR 16 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 1x8cA1 ALA 17 H -0.02 0.56 -0.19 -0.55 8.40 8.19 1x8cA1 ALA 17 HA -0.03 -0.03 0.32 -0.75 4.34 3.85 1x8cA1 ALA 17 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 1x8cA1 GLN 18 H -0.02 0.50 -0.22 -0.55 8.47 8.19 1x8cA1 GLN 18 HA -0.02 0.15 0.39 -0.75 4.36 4.12 1x8cA1 GLN 18 HB2 -0.01 0.02 0.09 -0.04 2.15 2.21 1x8cA1 GLN 18 HB3 -0.01 0.09 0.17 -0.04 2.02 2.23 1x8cA1 GLN 18 HG2 -0.01 0.02 -0.18 -0.04 2.40 2.20 1x8cA1 GLN 18 HG3 -0.01 0.04 0.05 -0.04 2.39 2.43 1x8cA1 GLN 18 HE21 -0.01 0.05 0.08 -0.04 6.97 7.05 1x8cA1 GLN 18 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.66 1x8cA1 GLN 19 H -0.01 0.56 -0.10 -0.55 8.47 8.37 1x8cA1 GLN 19 HA -0.01 0.03 0.45 -0.75 4.36 4.08 1x8cA1 GLN 19 HB2 -0.01 0.04 0.09 -0.04 2.15 2.23 1x8cA1 GLN 19 HB3 -0.01 -0.08 0.11 -0.04 2.02 2.00 1x8cA1 GLN 19 HG2 -0.01 -0.05 0.04 -0.04 2.40 2.35 1x8cA1 GLN 19 HG3 -0.01 0.36 0.13 -0.04 2.39 2.83 1x8cA1 GLN 19 HE21 -0.01 -0.06 -0.03 -0.04 6.97 6.84 1x8cA1 GLN 19 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 1x8cA1 ASN 20 H -0.02 0.30 -0.61 -0.55 8.53 7.65 1x8cA1 ASN 20 HA -0.01 0.16 0.95 -0.75 4.76 5.11 1x8cA1 ASN 20 HB2 -0.02 0.04 0.11 -0.04 2.88 2.96 1x8cA1 ASN 20 HB3 -0.01 -0.05 0.18 -0.04 2.79 2.86 1x8cA1 ASN 20 HD21 -0.01 -0.16 -0.05 -0.04 7.03 6.76 1x8cA1 ASN 20 HD22 -0.02 0.63 0.05 -0.04 7.74 8.36 1x8cA1 GLY 21 H -0.01 0.39 -0.20 -0.55 8.43 8.06 1x8cA1 GLY 21 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.75 1x8cA1 GLY 21 HA3 -0.01 0.19 0.84 -0.51 4.01 4.52 1x8cA1 ALA 22 H -0.02 0.39 -0.03 -0.55 8.40 8.19 1x8cA1 ALA 22 HA -0.03 0.02 0.41 -0.75 4.34 3.99 1x8cA1 ALA 22 HB3 -0.04 -0.03 -0.11 -0.04 1.41 1.19 1x8cA1 ASP 23 H -0.03 0.48 0.43 -0.55 8.40 8.73 1x8cA1 ASP 23 HA -0.02 0.14 0.78 -0.75 4.63 4.77 1x8cA1 ASP 23 HB2 -0.03 -0.04 0.11 -0.04 2.71 2.71 1x8cA1 ASP 23 HB3 -0.02 -0.02 0.12 -0.04 2.70 2.74 1x8cA1 ARG 24 H -0.05 0.30 0.23 -0.55 8.46 8.38 1x8cA1 ARG 24 HA -0.08 0.32 0.60 -0.75 4.34 4.42 1x8cA1 ARG 24 HB2 -0.10 0.06 -0.37 -0.04 1.90 1.45 1x8cA1 ARG 24 HB3 -0.11 -0.13 -0.18 -0.04 1.80 1.34 1x8cA1 ARG 24 HG2 -0.32 -0.06 -0.24 -0.04 1.67 1.02 1x8cA1 ARG 24 HG3 -0.30 0.15 -0.09 -0.04 1.67 1.40 1x8cA1 ARG 24 HD2 -1.11 0.00 -0.24 -0.04 3.22 1.83 1x8cA1 ARG 24 HD3 -0.21 0.04 -0.16 -0.04 3.22 2.84 1x8cA1 VAL 25 H -0.11 0.66 0.23 -0.55 8.24 8.48 1x8cA1 VAL 25 HA -0.07 0.22 1.06 -0.75 4.13 4.58 1x8cA1 VAL 25 HB -0.02 0.07 0.03 -0.04 2.12 2.15 1x8cA1 VAL 25 HG13 -0.04 -0.04 -0.26 -0.04 0.97 0.59 1x8cA1 VAL 25 HG23 -0.04 -0.01 -0.19 -0.04 0.95 0.67 1x8cA1 GLU 26 H -0.07 0.51 0.15 -0.55 8.60 8.65 1x8cA1 GLU 26 HA -0.00 0.33 0.82 -0.75 4.29 4.68 1x8cA1 GLU 26 HB2 0.07 0.02 -0.10 -0.04 2.09 2.04 1x8cA1 GLU 26 HB3 0.02 -0.13 0.04 -0.04 1.99 1.88 1x8cA1 GLU 26 HG2 -0.04 -0.01 -0.38 -0.04 2.34 1.87 1x8cA1 GLU 26 HG3 0.03 0.14 -0.11 -0.04 2.34 2.37 1x8cA1 LEU 27 H -0.06 0.38 -0.12 -0.55 8.37 8.02 1x8cA1 LEU 27 HA -0.11 0.18 0.77 -0.75 4.35 4.43 1x8cA1 LEU 27 HB2 -0.06 0.02 -0.09 -0.04 1.64 1.47 1x8cA1 LEU 27 HB3 -0.13 -0.04 0.06 -0.04 1.64 1.49 1x8cA1 LEU 27 HG 0.00 -0.01 -0.07 -0.04 1.64 1.52 1x8cA1 LEU 27 HD13 -0.03 0.01 -0.13 -0.04 0.93 0.73 1x8cA1 LEU 27 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.76 1x8cA1 CYS 28 H -0.23 0.71 0.41 -0.55 8.50 8.84 1x8cA1 CYS 28 HA -0.09 0.27 0.98 -0.75 4.58 4.99 1x8cA1 CYS 28 HB2 -0.78 -0.08 -0.18 -0.04 2.97 1.89 1x8cA1 CYS 28 HB3 -0.09 -0.04 0.07 -0.04 2.97 2.86 1x8cA1 ALA 29 H 0.05 0.51 0.29 -0.55 8.40 8.70 1x8cA1 ALA 29 HA 0.17 0.18 0.77 -0.75 4.34 4.71 1x8cA1 ALA 29 HB3 0.05 0.00 -0.08 -0.04 1.41 1.35 1x8cA1 ALA 30 H 0.11 0.17 0.15 -0.55 8.40 8.28 1x8cA1 ALA 30 HA 0.06 0.05 0.40 -0.75 4.34 4.10 1x8cA1 ALA 30 HB3 0.06 0.04 -0.05 -0.04 1.41 1.43 1x8cA1 PRO 31 HA -0.42 0.13 0.28 -0.51 4.44 3.93 1x8cA1 PRO 31 HB2 -0.64 0.05 -0.06 -0.04 2.28 1.59 1x8cA1 PRO 31 HB3 -1.73 0.08 0.02 -0.04 2.02 0.34 1x8cA1 PRO 31 HG2 0.09 -0.00 0.09 -0.04 2.03 2.17 1x8cA1 PRO 31 HG3 -0.37 0.05 0.10 -0.04 2.03 1.77 1x8cA1 PRO 31 HD2 -0.00 0.06 0.23 -0.04 3.68 3.92 1x8cA1 PRO 31 HD3 -0.17 0.20 0.04 -0.04 3.65 3.68 1x8cA1 LYS 32 H 0.09 0.10 -0.25 -0.55 8.42 7.80 1x8cA1 LYS 32 HA 0.09 0.13 0.42 -0.75 4.32 4.21 1x8cA1 LYS 32 HB2 0.05 -0.02 -0.01 -0.04 1.87 1.85 1x8cA1 LYS 32 HB3 0.01 0.05 0.06 -0.04 1.79 1.87 1x8cA1 LYS 32 HG2 0.01 0.03 -0.01 -0.04 1.46 1.44 1x8cA1 LYS 32 HG3 0.28 -0.06 0.01 -0.04 1.46 1.64 1x8cA1 LYS 32 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 1x8cA1 LYS 32 HD3 -0.09 0.02 0.00 -0.04 1.68 1.58 1x8cA1 LYS 32 HE2 -0.49 -0.00 -0.03 -0.04 2.99 2.43 1x8cA1 LYS 32 HE3 -0.10 -0.01 -0.01 -0.04 2.99 2.83 1x8cA1 GLU 33 H 0.04 0.43 -0.42 -0.55 8.60 8.10 1x8cA1 GLU 33 HA 0.01 0.14 0.74 -0.75 4.29 4.43 1x8cA1 GLU 33 HB2 0.05 0.10 0.00 -0.04 2.09 2.20 1x8cA1 GLU 33 HB3 0.02 0.01 0.02 -0.04 1.99 1.99 1x8cA1 GLU 33 HG2 0.02 -0.07 -0.18 -0.04 2.34 2.07 1x8cA1 GLU 33 HG3 0.03 0.00 -0.04 -0.04 2.34 2.29 1x8cA1 GLY 34 H 0.04 0.34 -0.35 -0.55 8.43 7.91 1x8cA1 GLY 34 HA2 0.05 -0.00 0.27 -0.51 4.01 3.82 1x8cA1 GLY 34 HA3 0.03 0.10 0.53 -0.51 4.01 4.17 1x8cA1 GLY 35 H 0.12 0.15 -0.32 -0.55 8.43 7.83 1x8cA1 GLY 35 HA2 0.24 0.12 0.27 -0.51 4.01 4.13 1x8cA1 GLY 35 HA3 0.10 0.13 0.69 -0.51 4.01 4.42 1x8cA1 LEU 36 H 0.09 0.55 0.20 -0.55 8.37 8.67 1x8cA1 LEU 36 HA 0.04 0.27 0.79 -0.75 4.35 4.71 1x8cA1 LEU 36 HB2 0.04 -0.13 -0.17 -0.04 1.64 1.34 1x8cA1 LEU 36 HB3 0.03 0.11 0.04 -0.04 1.64 1.78 1x8cA1 LEU 36 HG 0.05 -0.13 -0.36 -0.04 1.64 1.17 1x8cA1 LEU 36 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 1x8cA1 LEU 36 HD23 0.04 0.08 -0.50 -0.04 0.89 0.47 1x8cA1 THR 37 H 0.00 0.41 0.14 -0.55 8.28 8.28 1x8cA1 THR 37 HA -0.04 0.38 0.43 -0.75 4.39 4.42 1x8cA1 THR 37 HB -0.03 -0.08 0.03 -0.04 4.32 4.20 1x8cA1 THR 37 HG23 -0.05 0.11 0.01 -0.04 1.22 1.24 1x8cA1 PRO 38 HA 0.00 -0.02 0.50 -0.51 4.44 4.41 1x8cA1 PRO 38 HB2 -0.03 0.04 -0.08 -0.04 2.28 2.17 1x8cA1 PRO 38 HB3 -0.01 -0.04 -0.04 -0.04 2.02 1.89 1x8cA1 PRO 38 HG2 -0.09 0.05 -0.12 -0.04 2.03 1.83 1x8cA1 PRO 38 HG3 -0.04 -0.04 -0.26 -0.04 2.03 1.64 1x8cA1 PRO 38 HD2 -0.09 0.11 0.21 -0.04 3.68 3.86 1x8cA1 PRO 38 HD3 -0.06 0.26 0.32 -0.04 3.65 4.13 1x8cA1 SER 39 H 0.01 0.04 0.16 -0.55 8.46 8.12 1x8cA1 SER 39 HA 0.00 0.19 0.45 -0.75 4.49 4.38 1x8cA1 SER 39 HB2 0.01 -0.03 0.17 -0.04 3.95 4.07 1x8cA1 SER 39 HB3 0.01 0.11 0.16 -0.04 3.93 4.16 1x8cA1 LEU 40 H 0.01 0.17 0.17 -0.55 8.37 8.18 1x8cA1 LEU 40 HA 0.03 0.18 0.40 -0.75 4.35 4.21 1x8cA1 LEU 40 HB2 0.01 0.02 0.17 -0.04 1.64 1.81 1x8cA1 LEU 40 HB3 0.02 -0.04 0.08 -0.04 1.64 1.65 1x8cA1 LEU 40 HG 0.01 0.04 0.03 -0.04 1.64 1.69 1x8cA1 LEU 40 HD13 0.02 0.00 -0.06 -0.04 0.93 0.85 1x8cA1 LEU 40 HD23 0.04 0.01 0.04 -0.04 0.89 0.94 1x8cA1 GLY 41 H 0.02 0.05 -0.14 -0.55 8.43 7.81 1x8cA1 GLY 41 HA2 0.02 0.12 0.35 -0.51 4.01 3.99 1x8cA1 GLY 41 HA3 0.02 0.04 0.26 -0.51 4.01 3.82 1x8cA1 VAL 42 H 0.03 0.05 -0.29 -0.55 8.24 7.47 1x8cA1 VAL 42 HA 0.03 0.06 0.44 -0.75 4.13 3.91 1x8cA1 VAL 42 HB 0.02 0.10 0.05 -0.04 2.12 2.25 1x8cA1 VAL 42 HG13 0.03 0.02 -0.12 -0.04 0.97 0.86 1x8cA1 VAL 42 HG23 0.03 -0.02 0.05 -0.04 0.95 0.97 1x8cA1 LEU 43 H 0.05 0.50 -0.18 -0.55 8.37 8.19 1x8cA1 LEU 43 HA 0.19 0.03 0.35 -0.75 4.35 4.17 1x8cA1 LEU 43 HB2 0.11 0.02 0.14 -0.04 1.64 1.87 1x8cA1 LEU 43 HB3 0.31 0.06 -0.03 -0.04 1.64 1.93 1x8cA1 LEU 43 HG -0.01 0.11 -0.18 -0.04 1.64 1.53 1x8cA1 LEU 43 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.78 1x8cA1 LEU 43 HD23 -0.26 0.00 -0.02 -0.04 0.89 0.57 1x8cA1 LYS 44 H 0.08 0.67 -0.05 -0.55 8.42 8.57 1x8cA1 LYS 44 HA 0.04 0.11 0.42 -0.75 4.32 4.13 1x8cA1 LYS 44 HB2 0.03 0.02 0.11 -0.04 1.87 1.99 1x8cA1 LYS 44 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.74 1x8cA1 LYS 44 HG2 0.03 0.05 0.03 -0.04 1.46 1.53 1x8cA1 LYS 44 HG3 0.04 0.06 0.04 -0.04 1.46 1.56 1x8cA1 LYS 44 HD2 0.02 -0.08 -0.05 -0.04 1.69 1.54 1x8cA1 LYS 44 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1x8cA1 LYS 44 HE2 0.01 0.07 -0.01 -0.04 2.99 3.02 1x8cA1 LYS 44 HE3 0.02 -0.06 -0.03 -0.04 2.99 2.88 1x8cA1 SER 45 H 0.05 0.39 -0.31 -0.55 8.46 8.03 1x8cA1 SER 45 HA 0.02 0.01 0.41 -0.75 4.49 4.17 1x8cA1 SER 45 HB2 0.02 -0.02 0.13 -0.04 3.95 4.03 1x8cA1 SER 45 HB3 0.04 0.13 0.23 -0.04 3.93 4.28 1x8cA1 VAL 46 H 0.09 0.51 -0.14 -0.55 8.24 8.15 1x8cA1 VAL 46 HA 0.04 -0.05 0.44 -0.75 4.13 3.81 1x8cA1 VAL 46 HB 0.25 0.16 0.13 -0.04 2.12 2.61 1x8cA1 VAL 46 HG13 0.15 -0.00 -0.13 -0.04 0.97 0.95 1x8cA1 VAL 46 HG23 0.07 0.01 -0.03 -0.04 0.95 0.95 1x8cA1 ARG 47 H 0.02 0.45 -0.13 -0.55 8.46 8.25 1x8cA1 ARG 47 HA -0.22 0.12 0.43 -0.75 4.34 3.92 1x8cA1 ARG 47 HB2 -0.11 -0.00 0.17 -0.04 1.90 1.92 1x8cA1 ARG 47 HB3 -0.20 0.02 0.04 -0.04 1.80 1.62 1x8cA1 ARG 47 HG2 -0.62 0.00 0.03 -0.04 1.67 1.04 1x8cA1 ARG 47 HG3 -0.46 0.01 -0.01 -0.04 1.67 1.17 1x8cA1 ARG 47 HD2 -0.70 -0.02 -0.01 -0.04 3.22 2.45 1x8cA1 ARG 47 HD3 -2.16 -0.07 -0.15 -0.04 3.22 0.79 1x8cA1 GLN 48 H -0.02 0.29 -0.35 -0.55 8.47 7.84 1x8cA1 GLN 48 HA -0.04 0.16 0.70 -0.75 4.36 4.42 1x8cA1 GLN 48 HB2 -0.01 -0.09 0.09 -0.04 2.15 2.09 1x8cA1 GLN 48 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.98 1x8cA1 GLN 48 HG2 -0.00 0.32 0.25 -0.04 2.40 2.93 1x8cA1 GLN 48 HG3 -0.00 0.12 0.04 -0.04 2.39 2.51 1x8cA1 GLN 48 HE21 0.00 -0.10 -0.06 -0.04 6.97 6.77 1x8cA1 GLN 48 HE22 0.00 0.10 -0.22 -0.04 7.69 7.53 1x8cA1 ARG 49 H -0.01 0.21 -0.24 -0.55 8.46 7.86 1x8cA1 ARG 49 HA -0.01 0.22 1.09 -0.75 4.34 4.89 1x8cA1 ARG 49 HB2 0.00 0.02 0.05 -0.04 1.90 1.93 1x8cA1 ARG 49 HB3 -0.00 -0.11 0.05 -0.04 1.80 1.70 1x8cA1 ARG 49 HG2 -0.00 0.10 -0.27 -0.04 1.67 1.45 1x8cA1 ARG 49 HG3 0.00 0.10 -0.08 -0.04 1.67 1.64 1x8cA1 ARG 49 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.10 1x8cA1 ARG 49 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 1x8cA1 VAL 50 H -0.01 0.77 0.17 -0.55 8.24 8.62 1x8cA1 VAL 50 HA -0.00 0.03 0.86 -0.75 4.13 4.27 1x8cA1 VAL 50 HB 0.03 0.14 0.05 -0.04 2.12 2.30 1x8cA1 VAL 50 HG13 0.01 0.01 -0.20 -0.04 0.97 0.76 1x8cA1 VAL 50 HG23 0.02 -0.06 -0.14 -0.04 0.95 0.73 1x8cA1 THR 51 H -0.01 -0.00 0.14 -0.55 8.28 7.86 1x8cA1 THR 51 HA -0.02 0.27 0.84 -0.75 4.39 4.73 1x8cA1 THR 51 HB -0.01 -0.00 0.00 -0.04 4.32 4.26 1x8cA1 THR 51 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 1x8cA1 ILE 52 H -0.01 -0.08 0.05 -0.55 8.25 7.65 1x8cA1 ILE 52 HA -0.01 0.09 0.41 -0.75 4.18 3.91 1x8cA1 ILE 52 HB -0.02 0.27 -0.04 -0.04 1.89 2.06 1x8cA1 ILE 52 HG12 -0.01 -0.18 -0.04 -0.04 1.49 1.21 1x8cA1 ILE 52 HG13 -0.01 0.04 -0.41 -0.04 1.21 0.79 1x8cA1 ILE 52 HG23 -0.01 0.01 0.04 -0.04 0.93 0.93 1x8cA1 ILE 52 HD13 -0.03 0.00 -0.37 -0.04 0.88 0.45 1x8cA1 PRO 53 HA 0.04 0.08 0.46 -0.51 4.44 4.51 1x8cA1 PRO 53 HB2 -0.11 -0.07 0.08 -0.04 2.28 2.13 1x8cA1 PRO 53 HB3 0.04 0.03 0.06 -0.04 2.02 2.11 1x8cA1 PRO 53 HG2 -0.01 0.02 0.12 -0.04 2.03 2.12 1x8cA1 PRO 53 HG3 0.01 0.04 0.13 -0.04 2.03 2.17 1x8cA1 PRO 53 HD2 -0.03 0.47 0.34 -0.04 3.68 4.42 1x8cA1 PRO 53 HD3 -0.01 0.05 0.28 -0.04 3.65 3.93 1x8cA1 VAL 54 H 0.17 0.25 0.24 -0.55 8.24 8.35 1x8cA1 VAL 54 HA 0.01 0.17 0.99 -0.75 4.13 4.55 1x8cA1 VAL 54 HB 0.43 0.04 0.08 -0.04 2.12 2.63 1x8cA1 VAL 54 HG13 0.11 -0.04 -0.19 -0.04 0.97 0.81 1x8cA1 VAL 54 HG23 0.08 0.06 -0.23 -0.04 0.95 0.83 1x8cA1 HIS 55 H 0.03 0.66 0.24 -0.55 8.41 8.80 1x8cA1 HIS 55 HA -0.03 0.50 0.82 -0.75 4.63 5.17 1x8cA1 HIS 55 HB2 -0.01 -0.09 0.00 -0.04 3.26 3.13 1x8cA1 HIS 55 HB3 -0.03 -0.05 -0.33 -0.04 3.20 2.75 1x8cA1 HIS 55 HD2 0.00 -0.07 -0.23 -0.04 6.97 6.63 1x8cA1 HIS 55 HE1 0.03 0.03 -0.27 -0.04 7.75 7.50 1x8cA1 PRO 56 HA -0.16 0.07 0.65 -0.51 4.44 4.49 1x8cA1 PRO 56 HB2 -0.30 0.02 0.03 -0.04 2.28 1.99 1x8cA1 PRO 56 HB3 -0.33 -0.01 0.12 -0.04 2.02 1.76 1x8cA1 PRO 56 HG2 -1.45 0.05 0.08 -0.04 2.03 0.67 1x8cA1 PRO 56 HG3 -1.07 -0.04 0.01 -0.04 2.03 0.89 1x8cA1 PRO 56 HD2 -0.29 0.23 0.34 -0.04 3.68 3.91 1x8cA1 PRO 56 HD3 -0.30 0.32 0.04 -0.04 3.65 3.67 1x8cA1 ILE 57 H -0.08 0.54 0.32 -0.55 8.25 8.48 1x8cA1 ILE 57 HA -0.02 0.11 0.73 -0.75 4.18 4.25 1x8cA1 ILE 57 HB -0.01 -0.03 -0.05 -0.04 1.89 1.75 1x8cA1 ILE 57 HG12 0.08 -0.03 -0.31 -0.04 1.49 1.19 1x8cA1 ILE 57 HG13 0.11 0.00 -0.12 -0.04 1.21 1.16 1x8cA1 ILE 57 HG23 -0.02 -0.02 -0.31 -0.04 0.93 0.54 1x8cA1 ILE 57 HD13 0.08 0.00 -0.18 -0.04 0.88 0.74 1x8cA1 ILE 58 H -0.02 0.89 0.32 -0.55 8.25 8.89 1x8cA1 ILE 58 HA -0.06 0.08 0.85 -0.75 4.18 4.30 1x8cA1 ILE 58 HB -0.06 -0.02 0.20 -0.04 1.89 1.97 1x8cA1 ILE 58 HG12 -0.08 0.08 -0.21 -0.04 1.49 1.24 1x8cA1 ILE 58 HG13 -0.08 -0.00 -0.13 -0.04 1.21 0.96 1x8cA1 ILE 58 HG23 -0.09 -0.01 -0.05 -0.04 0.93 0.74 1x8cA1 ILE 58 HD13 -0.09 0.04 -0.22 -0.04 0.88 0.56 1x8cA1 ARG 59 H -0.02 0.15 -0.07 -0.55 8.46 7.97 1x8cA1 ARG 59 HA -0.04 0.14 0.70 -0.75 4.34 4.38 1x8cA1 ARG 59 HB2 0.17 0.03 -0.29 -0.04 1.90 1.76 1x8cA1 ARG 59 HB3 0.07 -0.02 0.07 -0.04 1.80 1.89 1x8cA1 ARG 59 HG2 0.13 0.07 -0.08 -0.04 1.67 1.75 1x8cA1 ARG 59 HG3 0.34 -0.02 0.08 -0.04 1.67 2.03 1x8cA1 ARG 59 HD2 0.21 -0.12 -0.07 -0.04 3.22 3.19 1x8cA1 ARG 59 HD3 0.09 0.32 -0.05 -0.04 3.22 3.55 1x8cA1 PRO 60 HA -0.03 0.07 0.56 -0.51 4.44 4.54 1x8cA1 PRO 60 HB2 -0.02 -0.02 0.04 -0.04 2.28 2.23 1x8cA1 PRO 60 HB3 -0.09 0.02 0.09 -0.04 2.02 2.01 1x8cA1 PRO 60 HG2 -0.06 0.06 0.07 -0.04 2.03 2.06 1x8cA1 PRO 60 HG3 -0.31 -0.02 0.04 -0.04 2.03 1.69 1x8cA1 PRO 60 HD2 -0.49 0.20 0.22 -0.04 3.68 3.57 1x8cA1 PRO 60 HD3 -0.30 0.13 0.06 -0.04 3.65 3.49 1x8cA1 ARG 61 H 0.10 0.30 -0.08 -0.55 8.46 8.24 1x8cA1 ARG 61 HA 0.03 0.07 0.58 -0.75 4.34 4.26 1x8cA1 ARG 61 HB2 0.03 -0.06 0.09 -0.04 1.90 1.92 1x8cA1 ARG 61 HB3 0.05 0.01 -0.18 -0.04 1.80 1.64 1x8cA1 ARG 61 HG2 0.21 -0.16 -0.10 -0.04 1.67 1.57 1x8cA1 ARG 61 HG3 0.12 0.31 -0.22 -0.04 1.67 1.84 1x8cA1 ARG 61 HD2 0.01 0.05 -0.06 -0.04 3.22 3.19 1x8cA1 ARG 61 HD3 0.06 -0.09 -0.06 -0.04 3.22 3.10 1x8cA1 GLY 62 H 0.00 -0.01 0.08 -0.55 8.43 7.96 1x8cA1 GLY 62 HA2 -0.04 0.28 0.52 -0.51 4.01 4.26 1x8cA1 GLY 62 HA3 -0.03 -0.02 0.39 -0.51 4.01 3.83 1x8cA1 GLY 63 H -0.12 0.12 0.12 -0.55 8.43 8.01 1x8cA1 GLY 63 HA2 -0.14 -0.02 0.31 -0.51 4.01 3.65 1x8cA1 GLY 63 HA3 -0.14 0.02 0.53 -0.51 4.01 3.90 1x8cA1 ASP 64 H -0.22 0.03 0.12 -0.55 8.40 7.78 1x8cA1 ASP 64 HA -0.48 0.16 0.39 -0.75 4.63 3.95 1x8cA1 ASP 64 HB2 -0.14 -0.05 0.12 -0.04 2.71 2.60 1x8cA1 ASP 64 HB3 -0.14 0.03 0.09 -0.04 2.70 2.64 1x8cA1 PHE 65 H -0.10 0.14 0.07 -0.55 8.34 7.90 1x8cA1 PHE 65 HA -0.76 0.30 0.86 -0.75 4.62 4.27 1x8cA1 PHE 65 HB2 -0.05 -0.06 0.07 -0.04 3.15 3.07 1x8cA1 PHE 65 HB3 -0.00 0.13 0.18 -0.04 3.06 3.33 1x8cA1 PHE 65 HD2 0.11 0.04 -0.02 -0.04 7.28 7.37 1x8cA1 PHE 65 HE2 -0.19 0.04 -0.12 -0.04 7.38 7.07 1x8cA1 PHE 65 HZ -0.21 -0.02 -0.17 -0.04 7.32 6.89 1x8cA1 CYS 66 H -0.29 0.10 -0.32 -0.55 8.50 7.44 1x8cA1 CYS 66 HA -0.09 0.32 0.88 -0.75 4.58 4.94 1x8cA1 CYS 66 HB2 -0.06 0.01 -0.06 -0.04 2.97 2.82 1x8cA1 CYS 66 HB3 -0.09 -0.05 0.14 -0.04 2.97 2.93 1x8cA1 TYR 67 H -0.19 0.27 -0.17 -0.55 8.29 7.64 1x8cA1 TYR 67 HA 0.03 0.03 0.37 -0.75 4.56 4.24 1x8cA1 TYR 67 HB2 0.13 0.03 0.02 -0.04 3.06 3.20 1x8cA1 TYR 67 HB3 0.11 -0.13 0.02 -0.04 2.98 2.94 1x8cA1 TYR 67 HD2 0.10 -0.05 0.02 -0.04 7.15 7.18 1x8cA1 TYR 67 HE2 0.13 0.20 0.13 -0.04 6.85 7.27 1x8cA1 SER 68 H 0.18 0.05 0.17 -0.55 8.46 8.31 1x8cA1 SER 68 HA 0.06 0.21 0.55 -0.75 4.49 4.55 1x8cA1 SER 68 HB2 0.06 -0.03 0.20 -0.04 3.95 4.13 1x8cA1 SER 68 HB3 0.06 0.15 0.16 -0.04 3.93 4.25 1x8cA1 ASP 69 H 0.06 0.19 0.18 -0.55 8.40 8.28 1x8cA1 ASP 69 HA 0.14 0.17 0.43 -0.75 4.63 4.61 1x8cA1 ASP 69 HB2 0.06 -0.04 0.13 -0.04 2.71 2.81 1x8cA1 ASP 69 HB3 0.08 0.07 0.02 -0.04 2.70 2.83 1x8cA1 GLY 70 H 0.07 0.06 -0.09 -0.55 8.43 7.93 1x8cA1 GLY 70 HA2 0.05 0.14 0.42 -0.51 4.01 4.11 1x8cA1 GLY 70 HA3 0.05 0.07 0.27 -0.51 4.01 3.89 1x8cA1 GLU 71 H 0.10 0.00 -0.26 -0.55 8.60 7.89 1x8cA1 GLU 71 HA 0.02 0.10 0.43 -0.75 4.29 4.09 1x8cA1 GLU 71 HB2 0.20 -0.01 0.11 -0.04 2.09 2.35 1x8cA1 GLU 71 HB3 0.04 0.08 0.04 -0.04 1.99 2.11 1x8cA1 GLU 71 HG2 0.07 0.09 0.01 -0.04 2.34 2.46 1x8cA1 GLU 71 HG3 0.08 -0.12 0.04 -0.04 2.34 2.31 1x8cA1 PHE 72 H 0.24 0.53 -0.25 -0.55 8.34 8.31 1x8cA1 PHE 72 HA -0.04 0.04 0.36 -0.75 4.62 4.22 1x8cA1 PHE 72 HB2 0.08 0.07 0.01 -0.04 3.15 3.28 1x8cA1 PHE 72 HB3 0.04 0.05 0.07 -0.04 3.06 3.18 1x8cA1 PHE 72 HD2 0.04 -0.02 -0.04 -0.04 7.28 7.22 1x8cA1 PHE 72 HE2 0.03 0.03 -0.01 -0.04 7.38 7.39 1x8cA1 PHE 72 HZ 0.03 0.26 0.07 -0.04 7.32 7.64 1x8cA1 ALA 73 H 0.08 0.45 -0.26 -0.55 8.40 8.12 1x8cA1 ALA 73 HA -0.13 0.05 0.42 -0.75 4.34 3.92 1x8cA1 ALA 73 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 1x8cA1 ALA 74 H -0.04 0.37 -0.23 -0.55 8.40 7.95 1x8cA1 ALA 74 HA -0.06 0.01 0.43 -0.75 4.34 3.97 1x8cA1 ALA 74 HB3 -0.05 0.03 0.12 -0.04 1.41 1.47 1x8cA1 ILE 75 H -0.15 0.51 -0.11 -0.55 8.25 7.94 1x8cA1 ILE 75 HA -0.15 -0.02 0.35 -0.75 4.18 3.61 1x8cA1 ILE 75 HB -0.27 0.11 0.19 -0.04 1.89 1.87 1x8cA1 ILE 75 HG12 -0.23 -0.02 -0.05 -0.04 1.49 1.15 1x8cA1 ILE 75 HG13 -0.22 0.07 0.03 -0.04 1.21 1.04 1x8cA1 ILE 75 HG23 -0.14 0.00 -0.16 -0.04 0.93 0.60 1x8cA1 ILE 75 HD13 -0.49 -0.02 -0.04 -0.04 0.88 0.28 1x8cA1 LEU 76 H -0.37 0.52 -0.18 -0.55 8.37 7.79 1x8cA1 LEU 76 HA -0.22 0.07 0.43 -0.75 4.35 3.88 1x8cA1 LEU 76 HB2 -0.25 0.08 0.14 -0.04 1.64 1.57 1x8cA1 LEU 76 HB3 -0.17 -0.00 0.00 -0.04 1.64 1.42 1x8cA1 LEU 76 HG -1.06 0.10 0.02 -0.04 1.64 0.65 1x8cA1 LEU 76 HD13 -0.18 -0.02 -0.04 -0.04 0.93 0.65 1x8cA1 LEU 76 HD23 -0.24 0.01 -0.14 -0.04 0.89 0.48 1x8cA1 GLU 77 H -0.13 0.42 -0.16 -0.55 8.60 8.19 1x8cA1 GLU 77 HA -0.06 0.04 0.45 -0.75 4.29 3.97 1x8cA1 GLU 77 HB2 -0.06 0.03 0.13 -0.04 2.09 2.15 1x8cA1 GLU 77 HB3 -0.06 0.09 0.14 -0.04 1.99 2.12 1x8cA1 GLU 77 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.23 1x8cA1 GLU 77 HG3 -0.03 -0.02 -0.08 -0.04 2.34 2.16 1x8cA1 ASP 78 H -0.09 0.54 -0.18 -0.55 8.40 8.12 1x8cA1 ASP 78 HA -0.05 -0.01 0.49 -0.75 4.63 4.32 1x8cA1 ASP 78 HB2 -0.09 0.11 0.13 -0.04 2.71 2.82 1x8cA1 ASP 78 HB3 -0.07 -0.00 0.00 -0.04 2.70 2.59 1x8cA1 VAL 79 H -0.09 0.48 -0.19 -0.55 8.24 7.89 1x8cA1 VAL 79 HA -0.06 0.03 0.38 -0.75 4.13 3.72 1x8cA1 VAL 79 HB -0.08 0.11 0.14 -0.04 2.12 2.25 1x8cA1 VAL 79 HG13 -0.04 0.05 -0.31 -0.04 0.97 0.64 1x8cA1 VAL 79 HG23 -0.08 0.05 0.01 -0.04 0.95 0.89 1x8cA1 ARG 80 H -0.05 0.50 -0.13 -0.55 8.46 8.22 1x8cA1 ARG 80 HA -0.02 0.16 0.40 -0.75 4.34 4.12 1x8cA1 ARG 80 HB2 -0.04 0.12 0.22 -0.04 1.90 2.16 1x8cA1 ARG 80 HB3 -0.02 -0.04 -0.00 -0.04 1.80 1.70 1x8cA1 ARG 80 HG2 -0.02 -0.08 0.03 -0.04 1.67 1.56 1x8cA1 ARG 80 HG3 -0.02 0.10 0.10 -0.04 1.67 1.81 1x8cA1 ARG 80 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.13 1x8cA1 ARG 80 HD3 -0.04 0.06 0.04 -0.04 3.22 3.24 1x8cA1 THR 81 H -0.02 0.42 -0.32 -0.55 8.28 7.81 1x8cA1 THR 81 HA 0.01 -0.01 0.44 -0.75 4.39 4.08 1x8cA1 THR 81 HB -0.01 0.12 0.20 -0.04 4.32 4.59 1x8cA1 THR 81 HG23 0.03 -0.04 -0.10 -0.04 1.22 1.07 1x8cA1 VAL 82 H -0.00 0.67 -0.03 -0.55 8.24 8.34 1x8cA1 VAL 82 HA 0.18 -0.05 0.41 -0.75 4.13 3.91 1x8cA1 VAL 82 HB -0.03 0.12 0.14 -0.04 2.12 2.31 1x8cA1 VAL 82 HG13 -0.07 0.00 -0.06 -0.04 0.97 0.80 1x8cA1 VAL 82 HG23 -0.14 0.00 0.04 -0.04 0.95 0.81 1x8cA1 ARG 83 H 0.03 0.53 -0.26 -0.55 8.46 8.20 1x8cA1 ARG 83 HA 0.05 0.11 0.47 -0.75 4.34 4.22 1x8cA1 ARG 83 HB2 0.01 0.07 0.10 -0.04 1.90 2.04 1x8cA1 ARG 83 HB3 0.01 0.04 0.17 -0.04 1.80 1.98 1x8cA1 ARG 83 HG2 0.01 -0.08 -0.24 -0.04 1.67 1.32 1x8cA1 ARG 83 HG3 0.01 -0.00 0.03 -0.04 1.67 1.67 1x8cA1 ARG 83 HD2 -0.00 0.18 -0.17 -0.04 3.22 3.19 1x8cA1 ARG 83 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.14 1x8cA1 GLU 84 H 0.03 0.59 -0.04 -0.55 8.60 8.63 1x8cA1 GLU 84 HA 0.01 0.00 0.42 -0.75 4.29 3.97 1x8cA1 GLU 84 HB2 0.01 0.02 0.17 -0.04 2.09 2.24 1x8cA1 GLU 84 HB3 0.02 0.06 0.19 -0.04 1.99 2.22 1x8cA1 GLU 84 HG2 0.01 0.00 -0.15 -0.04 2.34 2.16 1x8cA1 GLU 84 HG3 0.00 -0.04 0.08 -0.04 2.34 2.34 1x8cA1 LEU 85 H 0.08 0.48 -0.29 -0.55 8.37 8.10 1x8cA1 LEU 85 HA -0.01 -0.02 0.48 -0.75 4.35 4.05 1x8cA1 LEU 85 HB2 0.26 0.10 0.09 -0.04 1.64 2.04 1x8cA1 LEU 85 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.58 1x8cA1 LEU 85 HG 0.08 0.17 0.02 -0.04 1.64 1.87 1x8cA1 LEU 85 HD13 0.21 -0.05 -0.10 -0.04 0.93 0.94 1x8cA1 LEU 85 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 1x8cA1 GLY 86 H 0.03 0.42 -0.51 -0.55 8.43 7.82 1x8cA1 GLY 86 HA2 -0.02 0.06 0.30 -0.51 4.01 3.84 1x8cA1 GLY 86 HA3 -0.09 0.03 0.57 -0.51 4.01 4.01 1x8cA1 PHE 87 H 0.21 0.33 0.08 -0.55 8.34 8.41 1x8cA1 PHE 87 HA 0.02 0.08 0.62 -0.75 4.62 4.59 1x8cA1 PHE 87 HB2 0.00 -0.00 0.15 -0.04 3.15 3.25 1x8cA1 PHE 87 HB3 0.04 0.18 0.25 -0.04 3.06 3.49 1x8cA1 PHE 87 HD2 0.02 0.15 0.10 -0.04 7.28 7.51 1x8cA1 PHE 87 HE2 0.00 -0.10 -0.06 -0.04 7.38 7.18 1x8cA1 PHE 87 HZ 0.00 0.01 0.07 -0.04 7.32 7.36 1x8cA1 PRO 88 HA 0.06 0.13 0.59 -0.51 4.44 4.71 1x8cA1 PRO 88 HB2 0.13 -0.03 0.11 -0.04 2.28 2.45 1x8cA1 PRO 88 HB3 0.07 0.04 0.13 -0.04 2.02 2.23 1x8cA1 PRO 88 HG2 0.33 0.02 0.02 -0.04 2.03 2.36 1x8cA1 PRO 88 HG3 0.12 -0.02 0.14 -0.04 2.03 2.24 1x8cA1 PRO 88 HD2 0.30 0.22 0.42 -0.04 3.68 4.57 1x8cA1 PRO 88 HD3 0.08 0.21 0.30 -0.04 3.65 4.20 1x8cA1 GLY 89 H 0.11 0.33 -0.11 -0.55 8.43 8.21 1x8cA1 GLY 89 HA2 -0.23 -0.02 0.43 -0.51 4.01 3.68 1x8cA1 GLY 89 HA3 -0.96 0.09 0.37 -0.51 4.01 3.00 1x8cA1 LEU 90 H -0.30 0.52 0.26 -0.55 8.37 8.31 1x8cA1 LEU 90 HA -0.10 0.13 0.58 -0.75 4.35 4.21 1x8cA1 LEU 90 HB2 -0.10 0.04 0.05 -0.04 1.64 1.59 1x8cA1 LEU 90 HB3 -0.10 0.09 -0.24 -0.04 1.64 1.35 1x8cA1 LEU 90 HG -0.10 -0.02 -0.18 -0.04 1.64 1.30 1x8cA1 LEU 90 HD13 -0.07 -0.02 -0.38 -0.04 0.93 0.41 1x8cA1 LEU 90 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.66 1x8cA1 VAL 91 H -0.06 0.66 0.22 -0.55 8.24 8.51 1x8cA1 VAL 91 HA -0.07 0.28 1.08 -0.75 4.13 4.67 1x8cA1 VAL 91 HB 0.01 -0.10 0.00 -0.04 2.12 2.00 1x8cA1 VAL 91 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.79 1x8cA1 VAL 91 HG23 0.06 0.01 -0.32 -0.04 0.95 0.67 1x8cA1 THR 92 H -0.26 0.71 0.40 -0.55 8.28 8.58 1x8cA1 THR 92 HA -0.23 0.11 0.56 -0.75 4.39 4.07 1x8cA1 THR 92 HB -0.09 0.09 -0.14 -0.04 4.32 4.13 1x8cA1 THR 92 HG23 -0.07 0.00 -0.20 -0.04 1.22 0.90 1x8cA1 GLY 93 H -0.17 0.29 0.18 -0.55 8.43 8.19 1x8cA1 GLY 93 HA2 -0.53 0.07 0.43 -0.51 4.01 3.47 1x8cA1 GLY 93 HA3 -1.21 -0.01 0.46 -0.51 4.01 2.74 1x8cA1 VAL 94 H 0.21 0.27 0.19 -0.55 8.24 8.35 1x8cA1 VAL 94 HA 0.28 0.29 1.03 -0.75 4.13 4.97 1x8cA1 VAL 94 HB 0.18 0.00 0.15 -0.04 2.12 2.41 1x8cA1 VAL 94 HG13 0.11 -0.01 0.03 -0.04 0.97 1.06 1x8cA1 VAL 94 HG23 0.38 -0.01 -0.13 -0.04 0.95 1.15 1x8cA1 LEU 95 H 0.13 0.51 0.21 -0.55 8.37 8.69 1x8cA1 LEU 95 HA 0.11 0.12 1.07 -0.75 4.35 4.90 1x8cA1 LEU 95 HB2 0.13 -0.11 -0.08 -0.04 1.64 1.54 1x8cA1 LEU 95 HB3 0.08 0.04 -0.01 -0.04 1.64 1.72 1x8cA1 LEU 95 HG 0.09 -0.11 -0.27 -0.04 1.64 1.31 1x8cA1 LEU 95 HD13 0.12 0.06 -0.10 -0.04 0.93 0.96 1x8cA1 LEU 95 HD23 0.24 0.02 -0.37 -0.04 0.89 0.75 1x8cA1 ASP 96 H 0.04 0.60 0.18 -0.55 8.40 8.66 1x8cA1 ASP 96 HA -0.00 0.17 0.68 -0.75 4.63 4.73 1x8cA1 ASP 96 HB2 -0.00 -0.05 0.15 -0.04 2.71 2.77 1x8cA1 ASP 96 HB3 0.00 0.09 0.01 -0.04 2.70 2.75 1x8cA1 VAL 97 H -0.01 0.16 0.14 -0.55 8.24 7.99 1x8cA1 VAL 97 HA -0.01 0.14 0.40 -0.75 4.13 3.90 1x8cA1 VAL 97 HB -0.01 0.05 0.10 -0.04 2.12 2.22 1x8cA1 VAL 97 HG13 -0.01 0.01 0.07 -0.04 0.97 0.99 1x8cA1 VAL 97 HG23 -0.01 0.00 -0.02 -0.04 0.95 0.89 1x8cA1 ASP 98 H 0.00 0.00 -0.34 -0.55 8.40 7.52 1x8cA1 ASP 98 HA -0.00 0.24 0.70 -0.75 4.63 4.82 1x8cA1 ASP 98 HB2 0.00 -0.05 -0.00 -0.04 2.71 2.62 1x8cA1 ASP 98 HB3 0.00 0.06 0.13 -0.04 2.70 2.85 1x8cA1 GLY 99 H 0.01 0.35 -0.42 -0.55 8.43 7.83 1x8cA1 GLY 99 HA2 0.02 0.11 0.24 -0.51 4.01 3.87 1x8cA1 GLY 99 HA3 -0.00 0.10 0.44 -0.51 4.01 4.05 1x8cA1 ASN 100 H 0.01 -0.05 -0.13 -0.55 8.53 7.82 1x8cA1 ASN 100 HA -0.00 0.20 0.88 -0.75 4.76 5.08 1x8cA1 ASN 100 HB2 0.01 -0.10 -0.06 -0.04 2.88 2.69 1x8cA1 ASN 100 HB3 0.00 0.10 0.06 -0.04 2.79 2.91 1x8cA1 ASN 100 HD21 0.01 0.07 -0.09 -0.04 7.03 6.97 1x8cA1 ASN 100 HD22 0.00 -0.13 -0.10 -0.04 7.74 7.47 1x8cA1 VAL 101 H -0.01 0.14 0.13 -0.55 8.24 7.95 1x8cA1 VAL 101 HA 0.11 0.14 0.54 -0.75 4.13 4.17 1x8cA1 VAL 101 HB -0.07 -0.04 0.12 -0.04 2.12 2.10 1x8cA1 VAL 101 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.79 1x8cA1 VAL 101 HG23 -0.25 0.02 0.03 -0.04 0.95 0.71 1x8cA1 ASP 102 H 0.10 0.70 0.29 -0.55 8.40 8.95 1x8cA1 ASP 102 HA 0.01 0.09 0.40 -0.75 4.63 4.37 1x8cA1 ASP 102 HB2 0.03 -0.02 -0.35 -0.04 2.71 2.32 1x8cA1 ASP 102 HB3 0.04 0.03 -0.03 -0.04 2.70 2.70 1x8cA1 PRO 104 HA 0.01 0.02 0.32 -0.51 4.44 4.28 1x8cA1 PRO 104 HB2 -0.04 -0.08 -0.06 -0.04 2.28 2.07 1x8cA1 PRO 104 HB3 -0.01 0.00 0.02 -0.04 2.02 1.99 1x8cA1 PRO 104 HG2 -0.02 -0.04 0.04 -0.04 2.03 1.97 1x8cA1 PRO 104 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1x8cA1 PRO 104 HD2 -0.02 -0.12 0.10 -0.04 3.68 3.60 1x8cA1 PRO 104 HD3 -0.01 0.04 0.19 -0.04 3.65 3.83 1x8cA1 ARG 105 H -0.06 0.09 -0.69 -0.55 8.46 7.25 1x8cA1 ARG 105 HA -0.01 0.08 0.41 -0.75 4.34 4.07 1x8cA1 ARG 105 HB2 -0.21 0.06 0.05 -0.04 1.90 1.76 1x8cA1 ARG 105 HB3 -0.87 -0.01 0.09 -0.04 1.80 0.96 1x8cA1 ARG 105 HG2 -0.38 0.02 -0.12 -0.04 1.67 1.14 1x8cA1 ARG 105 HG3 -0.25 -0.03 -0.08 -0.04 1.67 1.27 1x8cA1 ARG 105 HD2 -1.75 -0.01 -0.04 -0.04 3.22 1.39 1x8cA1 ARG 105 HD3 -0.43 -0.04 -0.06 -0.04 3.22 2.65 1x8cA1 GLU 107 HA 0.04 0.06 0.29 -0.75 4.29 3.92 1x8cA1 GLU 107 HB2 0.02 -0.05 0.04 -0.04 2.09 2.06 1x8cA1 GLU 107 HB3 0.04 0.07 0.00 -0.04 1.99 2.06 1x8cA1 GLU 107 HG2 0.03 0.01 -0.22 -0.04 2.34 2.12 1x8cA1 GLU 107 HG3 0.02 0.07 0.04 -0.04 2.34 2.43 1x8cA1 LYS 108 H 0.13 0.31 -0.82 -0.55 8.42 7.48 1x8cA1 LYS 108 HA 0.07 0.02 0.45 -0.75 4.32 4.10 1x8cA1 LYS 108 HB2 0.36 0.10 0.12 -0.04 1.87 2.41 1x8cA1 LYS 108 HB3 0.14 -0.10 0.02 -0.04 1.79 1.81 1x8cA1 LYS 108 HG2 0.09 -0.04 0.01 -0.04 1.46 1.48 1x8cA1 LYS 108 HG3 0.12 0.24 0.04 -0.04 1.46 1.81 1x8cA1 LYS 108 HD2 0.34 -0.04 -0.03 -0.04 1.69 1.91 1x8cA1 LYS 108 HD3 0.20 -0.05 -0.02 -0.04 1.68 1.78 1x8cA1 LYS 108 HE2 0.11 -0.08 -0.05 -0.04 2.99 2.93 1x8cA1 LYS 108 HE3 0.08 0.00 -0.03 -0.04 2.99 2.99 1x8cA1 ILE 109 H 0.16 0.41 0.17 -0.55 8.25 8.44 1x8cA1 ILE 109 HA -0.01 -0.01 0.32 -0.75 4.18 3.73 1x8cA1 ILE 109 HB 0.12 0.09 -0.05 -0.04 1.89 2.01 1x8cA1 ILE 109 HG12 -0.04 -0.04 -0.06 -0.04 1.49 1.30 1x8cA1 ILE 109 HG13 0.22 0.07 0.01 -0.04 1.21 1.46 1x8cA1 ILE 109 HG23 0.01 -0.00 -0.05 -0.04 0.93 0.85 1x8cA1 ILE 109 HD13 0.19 -0.03 -0.06 -0.04 0.88 0.94 1x8cA1 ALA 111 HA 0.01 -0.06 0.34 -0.75 4.34 3.88 1x8cA1 ALA 111 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 1x8cA1 ALA 112 H -0.00 0.57 -0.69 -0.55 8.40 7.73 1x8cA1 ALA 112 HA -0.02 -0.04 0.43 -0.75 4.34 3.96 1x8cA1 ALA 112 HB3 -0.04 -0.03 0.09 -0.04 1.41 1.39 1x8cA1 ALA 113 H -0.01 0.61 0.28 -0.55 8.40 8.74 1x8cA1 ALA 113 HA -0.02 -0.01 0.34 -0.75 4.34 3.89 1x8cA1 ALA 113 HB3 -0.02 -0.01 -0.10 -0.04 1.41 1.24 1x8cA1 GLY 114 H -0.01 0.20 -0.43 -0.55 8.43 7.65 1x8cA1 GLY 114 HA2 -0.00 -0.01 0.28 -0.51 4.01 3.77 1x8cA1 GLY 114 HA3 -0.00 0.03 0.35 -0.51 4.01 3.87 1x8cA1 PRO 115 HA -0.00 0.09 0.50 -0.51 4.44 4.52 1x8cA1 PRO 115 HB2 0.00 0.00 0.05 -0.04 2.28 2.30 1x8cA1 PRO 115 HB3 -0.00 -0.07 0.09 -0.04 2.02 2.00 1x8cA1 PRO 115 HG2 0.00 0.11 0.03 -0.04 2.03 2.13 1x8cA1 PRO 115 HG3 0.00 -0.05 0.06 -0.04 2.03 2.01 1x8cA1 PRO 115 HD2 -0.00 0.22 0.25 -0.04 3.68 4.11 1x8cA1 PRO 115 HD3 -0.00 -0.00 0.18 -0.04 3.65 3.79 1x8cA1 LEU 116 H -0.01 0.41 -0.21 -0.55 8.37 8.01 1x8cA1 LEU 116 HA -0.02 0.11 0.27 -0.75 4.35 3.96 1x8cA1 LEU 116 HB2 -0.03 -0.01 -0.11 -0.04 1.64 1.44 1x8cA1 LEU 116 HB3 -0.07 -0.13 -0.27 -0.04 1.64 1.13 1x8cA1 LEU 116 HG -0.00 0.02 -0.01 -0.04 1.64 1.60 1x8cA1 LEU 116 HD13 0.02 -0.05 -0.35 -0.04 0.93 0.52 1x8cA1 LEU 116 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1x8cA1 ALA 117 H -0.09 0.67 0.44 -0.55 8.40 8.87 1x8cA1 ALA 117 HA -0.04 0.12 0.67 -0.75 4.34 4.34 1x8cA1 ALA 117 HB3 -0.04 -0.02 0.13 -0.04 1.41 1.44 1x8cA1 VAL 118 H -0.04 0.26 0.20 -0.55 8.24 8.11 1x8cA1 VAL 118 HA -0.11 0.20 0.93 -0.75 4.13 4.40 1x8cA1 VAL 118 HB -0.01 -0.03 0.04 -0.04 2.12 2.09 1x8cA1 VAL 118 HG13 -0.01 -0.03 -0.29 -0.04 0.97 0.60 1x8cA1 VAL 118 HG23 -0.04 0.07 -0.21 -0.04 0.95 0.74 1x8cA1 THR 119 H -0.06 0.72 0.41 -0.55 8.28 8.80 1x8cA1 THR 119 HA 0.02 0.26 0.89 -0.75 4.39 4.80 1x8cA1 THR 119 HB 0.01 -0.08 0.09 -0.04 4.32 4.30 1x8cA1 THR 119 HG23 0.01 -0.02 -0.42 -0.04 1.22 0.75 1x8cA1 PHE 120 H 0.11 0.64 0.39 -0.55 8.34 8.93 1x8cA1 PHE 120 HA -0.18 0.28 0.85 -0.75 4.62 4.82 1x8cA1 PHE 120 HB2 -0.06 0.04 0.12 -0.04 3.15 3.21 1x8cA1 PHE 120 HB3 -0.06 -0.04 0.21 -0.04 3.06 3.13 1x8cA1 PHE 120 HD2 0.01 0.05 -0.03 -0.04 7.28 7.27 1x8cA1 PHE 120 HE2 0.01 -0.02 -0.10 -0.04 7.38 7.22 1x8cA1 PHE 120 HZ -0.02 0.00 -0.11 -0.04 7.32 7.15 1x8cA1 HIS 121 H -0.82 0.43 0.19 -0.55 8.41 7.67 1x8cA1 HIS 121 HA -0.11 0.11 0.50 -0.75 4.63 4.38 1x8cA1 HIS 121 HB2 -0.13 -0.17 0.13 -0.04 3.26 3.05 1x8cA1 HIS 121 HB3 -0.13 0.08 -0.02 -0.04 3.20 3.08 1x8cA1 HIS 121 HD2 -0.05 0.05 -0.20 -0.04 6.97 6.72 1x8cA1 HIS 121 HE1 -0.82 0.06 -0.11 -0.04 7.75 6.83 1x8cA1 ARG 122 H -0.04 0.16 0.07 -0.55 8.46 8.10 1x8cA1 ARG 122 HA 0.08 0.23 0.37 -0.75 4.34 4.27 1x8cA1 ARG 122 HB2 -0.06 0.04 0.03 -0.04 1.90 1.87 1x8cA1 ARG 122 HB3 0.01 0.01 0.10 -0.04 1.80 1.88 1x8cA1 ARG 122 HG2 -0.02 0.13 -0.17 -0.04 1.67 1.56 1x8cA1 ARG 122 HG3 -0.07 -0.00 -0.08 -0.04 1.67 1.48 1x8cA1 ARG 122 HD2 0.04 -0.06 -0.03 -0.04 3.22 3.13 1x8cA1 ARG 122 HD3 -0.00 -0.01 -0.26 -0.04 3.22 2.91 1x8cA1 ALA 123 H -0.10 0.09 -0.91 -0.55 8.40 6.94 1x8cA1 ALA 123 HA -0.60 0.05 0.31 -0.75 4.34 3.34 1x8cA1 ALA 123 HB3 -0.86 0.00 -0.11 -0.04 1.41 0.41 1x8cA1 PHE 124 H 0.24 0.54 -0.16 -0.55 8.34 8.40 1x8cA1 PHE 124 HA 0.21 -0.00 0.25 -0.75 4.62 4.33 1x8cA1 PHE 124 HB2 0.33 0.03 -0.01 -0.04 3.15 3.46 1x8cA1 PHE 124 HB3 0.10 0.04 -0.05 -0.04 3.06 3.11 1x8cA1 PHE 124 HD2 -0.00 -0.07 -0.22 -0.04 7.28 6.95 1x8cA1 PHE 124 HE2 -0.03 -0.05 -0.12 -0.04 7.38 7.13 1x8cA1 PHE 124 HZ -0.04 -0.02 -0.10 -0.04 7.32 7.12 1x8cA1 ASP 125 H 0.14 0.22 -0.39 -0.55 8.40 7.82 1x8cA1 ASP 125 HA -0.06 0.07 0.31 -0.75 4.63 4.19 1x8cA1 ASP 125 HB2 0.06 0.18 0.10 -0.04 2.71 3.01 1x8cA1 ASP 125 HB3 0.05 0.00 0.05 -0.04 2.70 2.76 1x8cA1 CYS 127 HA -0.05 0.02 0.33 -0.75 4.58 4.12 1x8cA1 CYS 127 HB2 -0.40 0.14 -0.02 -0.04 2.97 2.65 1x8cA1 CYS 127 HB3 -0.16 -0.18 -0.04 -0.04 2.97 2.55 1x8cA1 ALA 128 H -0.05 0.35 0.23 -0.55 8.40 8.38 1x8cA1 ALA 128 HA -0.06 0.13 0.55 -0.75 4.34 4.20 1x8cA1 ALA 128 HB3 -0.03 -0.02 0.11 -0.04 1.41 1.43 1x8cA1 ASN 129 H -0.08 0.13 -0.08 -0.55 8.53 7.95 1x8cA1 ASN 129 HA -0.14 0.28 0.95 -0.75 4.76 5.10 1x8cA1 ASN 129 HB2 0.03 -0.03 0.15 -0.04 2.88 2.98 1x8cA1 ASN 129 HB3 -0.23 -0.11 0.06 -0.04 2.79 2.47 1x8cA1 ASN 129 HD21 0.02 0.03 -0.07 -0.04 7.03 6.98 1x8cA1 ASN 129 HD22 0.05 -0.02 -0.02 -0.04 7.74 7.70 1x8cA1 PRO 130 HA -0.29 0.14 0.41 -0.51 4.44 4.19 1x8cA1 PRO 130 HB2 0.08 0.05 -0.08 -0.04 2.28 2.29 1x8cA1 PRO 130 HB3 -0.18 0.15 -0.02 -0.04 2.02 1.92 1x8cA1 PRO 130 HG2 -0.07 -0.14 0.11 -0.04 2.03 1.89 1x8cA1 PRO 130 HG3 -0.06 0.13 0.03 -0.04 2.03 2.09 1x8cA1 PRO 130 HD2 -0.13 0.09 0.24 -0.04 3.68 3.84 1x8cA1 PRO 130 HD3 -0.14 0.36 -0.09 -0.04 3.65 3.74 1x8cA1 LEU 131 H -0.10 0.18 -0.03 -0.55 8.37 7.86 1x8cA1 LEU 131 HA -0.23 0.16 0.43 -0.75 4.35 3.96 1x8cA1 LEU 131 HB2 -0.13 -0.06 0.06 -0.04 1.64 1.47 1x8cA1 LEU 131 HB3 -0.04 0.06 0.00 -0.04 1.64 1.62 1x8cA1 LEU 131 HG -0.04 -0.03 0.04 -0.04 1.64 1.57 1x8cA1 LEU 131 HD13 0.14 0.02 -0.00 -0.04 0.93 1.04 1x8cA1 LEU 131 HD23 -0.00 0.03 -0.06 -0.04 0.89 0.82 1x8cA1 TYR 132 H -0.04 0.07 -0.26 -0.55 8.29 7.51 1x8cA1 TYR 132 HA -0.02 0.09 0.45 -0.75 4.56 4.33 1x8cA1 TYR 132 HB2 -0.03 0.04 0.06 -0.04 3.06 3.09 1x8cA1 TYR 132 HB3 -0.02 0.01 0.01 -0.04 2.98 2.94 1x8cA1 TYR 132 HD2 0.01 -0.00 -0.10 -0.04 7.15 7.02 1x8cA1 TYR 132 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 1x8cA1 THR 133 H 0.05 0.42 -0.27 -0.55 8.28 7.93 1x8cA1 THR 133 HA -0.01 -0.04 0.46 -0.75 4.39 4.04 1x8cA1 THR 133 HB 0.05 0.16 0.17 -0.04 4.32 4.66 1x8cA1 THR 133 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.11 1x8cA1 LEU 134 H 0.10 0.60 -0.10 -0.55 8.37 8.42 1x8cA1 LEU 134 HA -0.03 0.03 0.36 -0.75 4.35 3.96 1x8cA1 LEU 134 HB2 -0.18 0.11 0.16 -0.04 1.64 1.70 1x8cA1 LEU 134 HB3 -0.09 -0.01 -0.02 -0.04 1.64 1.48 1x8cA1 LEU 134 HG 0.14 0.13 0.03 -0.04 1.64 1.89 1x8cA1 LEU 134 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.75 1x8cA1 LEU 134 HD23 -0.25 -0.00 -0.08 -0.04 0.89 0.51 1x8cA1 ASN 135 H -0.00 0.41 -0.30 -0.55 8.53 8.09 1x8cA1 ASN 135 HA 0.03 0.01 0.38 -0.75 4.76 4.43 1x8cA1 ASN 135 HB2 0.02 0.20 0.19 -0.04 2.88 3.25 1x8cA1 ASN 135 HB3 0.01 -0.06 0.00 -0.04 2.79 2.70 1x8cA1 ASN 135 HD21 0.24 -0.02 -0.05 -0.04 7.03 7.16 1x8cA1 ASN 135 HD22 0.03 -0.05 0.01 -0.04 7.74 7.68 1x8cA1 ASN 136 H -0.02 0.53 -0.09 -0.55 8.53 8.41 1x8cA1 ASN 136 HA -0.04 -0.01 0.43 -0.75 4.76 4.38 1x8cA1 ASN 136 HB2 -0.07 0.11 0.24 -0.04 2.88 3.12 1x8cA1 ASN 136 HB3 -0.08 -0.05 0.01 -0.04 2.79 2.62 1x8cA1 ASN 136 HD21 -0.02 -0.06 -0.00 -0.04 7.03 6.91 1x8cA1 ASN 136 HD22 -0.03 -0.11 0.05 -0.04 7.74 7.60 1x8cA1 LEU 137 H -0.09 0.67 -0.14 -0.55 8.37 8.26 1x8cA1 LEU 137 HA -0.15 -0.02 0.43 -0.75 4.35 3.85 1x8cA1 LEU 137 HB2 -0.11 0.16 0.14 -0.04 1.64 1.79 1x8cA1 LEU 137 HB3 -0.13 -0.03 -0.01 -0.04 1.64 1.44 1x8cA1 LEU 137 HG -0.21 0.24 -0.04 -0.04 1.64 1.58 1x8cA1 LEU 137 HD13 -0.16 -0.01 -0.09 -0.04 0.93 0.62 1x8cA1 LEU 137 HD23 -0.85 -0.04 -0.04 -0.04 0.89 -0.08 1x8cA1 ALA 138 H -0.04 0.60 -0.05 -0.55 8.40 8.35 1x8cA1 ALA 138 HA -0.02 0.12 0.39 -0.75 4.34 4.08 1x8cA1 ALA 138 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 1x8cA1 GLU 139 H -0.03 0.55 -0.16 -0.55 8.60 8.41 1x8cA1 GLU 139 HA -0.01 -0.02 0.38 -0.75 4.29 3.88 1x8cA1 GLU 139 HB2 -0.02 -0.06 0.10 -0.04 2.09 2.07 1x8cA1 GLU 139 HB3 -0.03 0.15 0.19 -0.04 1.99 2.25 1x8cA1 GLU 139 HG2 -0.02 -0.10 -0.02 -0.04 2.34 2.16 1x8cA1 GLU 139 HG3 -0.02 0.06 -0.24 -0.04 2.34 2.10 1x8cA1 LEU 140 H -0.04 0.36 -0.31 -0.55 8.37 7.84 1x8cA1 LEU 140 HA -0.01 0.02 0.47 -0.75 4.35 4.08 1x8cA1 LEU 140 HB2 -0.04 0.07 0.15 -0.04 1.64 1.78 1x8cA1 LEU 140 HB3 -0.00 -0.03 0.00 -0.04 1.64 1.56 1x8cA1 LEU 140 HG -0.04 0.11 0.02 -0.04 1.64 1.68 1x8cA1 LEU 140 HD13 -0.05 -0.05 -0.10 -0.04 0.93 0.69 1x8cA1 LEU 140 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1x8cA1 GLY 141 H -0.02 0.34 -0.29 -0.55 8.43 7.91 1x8cA1 GLY 141 HA2 -0.01 0.03 0.26 -0.51 4.01 3.79 1x8cA1 GLY 141 HA3 -0.00 0.12 0.73 -0.51 4.01 4.34 1x8cA1 ILE 142 H -0.02 0.35 0.01 -0.55 8.25 8.03 1x8cA1 ILE 142 HA 0.00 0.01 0.40 -0.75 4.18 3.83 1x8cA1 ILE 142 HB -0.05 -0.02 -0.02 -0.04 1.89 1.76 1x8cA1 ILE 142 HG12 -0.02 0.05 -0.01 -0.04 1.49 1.47 1x8cA1 ILE 142 HG13 -0.07 -0.13 0.01 -0.04 1.21 0.98 1x8cA1 ILE 142 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 1x8cA1 ILE 142 HD13 0.09 -0.01 -0.15 -0.04 0.88 0.77 1x8cA1 ALA 143 H -0.01 0.30 0.34 -0.55 8.40 8.49 1x8cA1 ALA 143 HA -0.00 0.15 0.56 -0.75 4.34 4.29 1x8cA1 ALA 143 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 1x8cA1 ARG 144 H 0.01 0.37 0.17 -0.55 8.46 8.45 1x8cA1 ARG 144 HA -0.02 0.15 0.65 -0.75 4.34 4.36 1x8cA1 ARG 144 HB2 -0.00 0.03 -0.09 -0.04 1.90 1.80 1x8cA1 ARG 144 HB3 0.01 0.07 -0.09 -0.04 1.80 1.75 1x8cA1 ARG 144 HG2 0.04 -0.04 -0.34 -0.04 1.67 1.30 1x8cA1 ARG 144 HG3 0.04 -0.11 -0.21 -0.04 1.67 1.35 1x8cA1 ARG 144 HD2 0.14 -0.01 -0.24 -0.04 3.22 3.06 1x8cA1 ARG 144 HD3 0.05 -0.02 -0.26 -0.04 3.22 2.95 1x8cA1 VAL 145 H -0.07 0.75 0.21 -0.55 8.24 8.58 1x8cA1 VAL 145 HA 0.00 0.24 1.05 -0.75 4.13 4.67 1x8cA1 VAL 145 HB -0.15 -0.02 -0.16 -0.04 2.12 1.75 1x8cA1 VAL 145 HG13 -0.35 0.02 -0.12 -0.04 0.97 0.48 1x8cA1 VAL 145 HG23 -0.33 0.00 -0.17 -0.04 0.95 0.41 1x8cA1 LEU 146 H -0.01 0.58 0.19 -0.55 8.37 8.58 1x8cA1 LEU 146 HA -0.07 0.17 0.63 -0.75 4.35 4.33 1x8cA1 LEU 146 HB2 -0.09 0.06 -0.10 -0.04 1.64 1.48 1x8cA1 LEU 146 HB3 -0.05 -0.16 0.08 -0.04 1.64 1.47 1x8cA1 LEU 146 HG -0.16 -0.07 -0.29 -0.04 1.64 1.08 1x8cA1 LEU 146 HD13 -0.24 0.01 -0.18 -0.04 0.93 0.48 1x8cA1 LEU 146 HD23 -0.44 -0.03 -0.12 -0.04 0.89 0.26 1x8cA1 THR 147 H -0.05 0.35 0.19 -0.55 8.28 8.22 1x8cA1 THR 147 HA 0.10 0.12 0.76 -0.75 4.39 4.62 1x8cA1 THR 147 HB -0.04 0.14 -0.30 -0.04 4.32 4.08 1x8cA1 THR 147 HG23 -0.09 0.06 -0.08 -0.04 1.22 1.07 1x8cA1 SER 148 H 0.11 0.14 0.10 -0.55 8.46 8.26 1x8cA1 SER 148 HA 0.07 0.21 0.83 -0.75 4.49 4.86 1x8cA1 SER 148 HB2 0.07 -0.11 -0.21 -0.04 3.95 3.65 1x8cA1 SER 148 HB3 0.05 0.10 0.04 -0.04 3.93 4.08 1x8cA1 GLY 149 H 0.13 0.12 -0.32 -0.55 8.43 7.81 1x8cA1 GLY 149 HA2 0.13 0.08 0.18 -0.51 4.01 3.89 1x8cA1 GLY 149 HA3 0.09 0.22 0.44 -0.51 4.01 4.25 1x8cA1 GLN 150 H 0.12 -0.17 -0.41 -0.55 8.47 7.47 1x8cA1 GLN 150 HA 0.04 0.02 0.21 -0.75 4.36 3.89 1x8cA1 GLN 150 HB2 0.01 0.19 0.02 -0.04 2.15 2.33 1x8cA1 GLN 150 HB3 -0.02 0.07 0.18 -0.04 2.02 2.20 1x8cA1 GLN 150 HG2 -0.06 -0.05 -0.09 -0.04 2.40 2.17 1x8cA1 GLN 150 HG3 0.04 -0.14 -0.37 -0.04 2.39 1.88 1x8cA1 GLN 150 HE21 -0.11 0.03 -0.05 -0.04 6.97 6.80 1x8cA1 GLN 150 HE22 -0.05 -0.04 -0.04 -0.04 7.69 7.52 1x8cA1 LYS 151 H 0.06 0.33 -0.42 -0.55 8.42 7.83 1x8cA1 LYS 151 HA 0.02 0.20 0.82 -0.75 4.32 4.60 1x8cA1 LYS 151 HB2 0.05 0.22 -0.01 -0.04 1.87 2.08 1x8cA1 LYS 151 HB3 0.03 -0.23 0.06 -0.04 1.79 1.61 1x8cA1 LYS 151 HG2 0.03 0.19 -0.28 -0.04 1.46 1.35 1x8cA1 LYS 151 HG3 0.02 0.04 -0.45 -0.04 1.46 1.03 1x8cA1 LYS 151 HD2 0.01 -0.13 -0.00 -0.04 1.69 1.53 1x8cA1 LYS 151 HD3 0.01 0.17 -0.06 -0.04 1.68 1.76 1x8cA1 LYS 151 HE2 0.01 0.08 -0.04 -0.04 2.99 3.00 1x8cA1 LYS 151 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1x8cA1 SER 152 H 0.02 0.12 0.12 -0.55 8.46 8.18 1x8cA1 SER 152 HA 0.03 0.10 0.36 -0.75 4.49 4.23 1x8cA1 SER 152 HB2 0.03 -0.00 0.07 -0.04 3.95 4.00 1x8cA1 SER 152 HB3 0.02 0.03 0.12 -0.04 3.93 4.06 1x8cA1 ASP 153 H 0.04 0.13 -0.20 -0.55 8.40 7.83 1x8cA1 ASP 153 HA 0.06 0.21 0.63 -0.75 4.63 4.78 1x8cA1 ASP 153 HB2 0.08 0.04 0.10 -0.04 2.71 2.89 1x8cA1 ASP 153 HB3 0.05 0.07 -0.12 -0.04 2.70 2.66 1x8cA1 ALA 154 H 0.10 0.79 0.22 -0.55 8.40 8.97 1x8cA1 ALA 154 HA 0.14 0.15 0.39 -0.75 4.34 4.27 1x8cA1 ALA 154 HB3 0.14 0.10 -0.03 -0.04 1.41 1.58 1x8cA1 LEU 155 H 0.23 0.10 -0.20 -0.55 8.37 7.96 1x8cA1 LEU 155 HA -0.19 0.13 0.36 -0.75 4.35 3.89 1x8cA1 LEU 155 HB2 0.10 -0.01 0.07 -0.04 1.64 1.75 1x8cA1 LEU 155 HB3 -0.04 0.01 -0.05 -0.04 1.64 1.52 1x8cA1 LEU 155 HG -0.23 0.02 0.01 -0.04 1.64 1.40 1x8cA1 LEU 155 HD13 -0.13 0.00 -0.02 -0.04 0.93 0.74 1x8cA1 LEU 155 HD23 -0.49 0.01 0.00 -0.04 0.89 0.38 1x8cA1 GLN 156 H 0.04 0.05 -0.25 -0.55 8.47 7.76 1x8cA1 GLN 156 HA -0.02 0.06 0.39 -0.75 4.36 4.03 1x8cA1 GLN 156 HB2 0.01 -0.06 0.09 -0.04 2.15 2.14 1x8cA1 GLN 156 HB3 0.03 0.10 0.10 -0.04 2.02 2.20 1x8cA1 GLN 156 HG2 0.01 0.07 -0.08 -0.04 2.40 2.36 1x8cA1 GLN 156 HG3 -0.00 0.01 0.08 -0.04 2.39 2.44 1x8cA1 GLN 156 HE21 0.01 -0.01 0.04 -0.04 6.97 6.97 1x8cA1 GLN 156 HE22 0.01 0.07 0.03 -0.04 7.69 7.75 1x8cA1 GLY 157 H 0.06 0.23 -0.49 -0.55 8.43 7.68 1x8cA1 GLY 157 HA2 0.03 0.12 0.73 -0.51 4.01 4.38 1x8cA1 GLY 157 HA3 0.06 0.18 0.33 -0.51 4.01 4.07 1x8cA1 LEU 158 H -0.01 0.43 -0.45 -0.55 8.37 7.79 1x8cA1 LEU 158 HA 0.06 0.04 0.34 -0.75 4.35 4.03 1x8cA1 LEU 158 HB2 -0.21 -0.01 0.16 -0.04 1.64 1.53 1x8cA1 LEU 158 HB3 -0.13 -0.00 0.10 -0.04 1.64 1.57 1x8cA1 LEU 158 HG -0.09 0.03 -0.22 -0.04 1.64 1.33 1x8cA1 LEU 158 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 1x8cA1 LEU 158 HD23 -0.38 0.01 -0.13 -0.04 0.89 0.34 1x8cA1 SER 159 H -0.02 0.14 -0.12 -0.55 8.46 7.91 1x8cA1 SER 159 HA -0.00 0.11 0.41 -0.75 4.49 4.25 1x8cA1 SER 159 HB2 -0.00 0.02 0.05 -0.04 3.95 3.98 1x8cA1 SER 159 HB3 -0.02 -0.03 0.09 -0.04 3.93 3.94 1x8cA1 LYS 160 H 0.02 0.05 -0.38 -0.55 8.42 7.56 1x8cA1 LYS 160 HA 0.03 0.03 0.44 -0.75 4.32 4.07 1x8cA1 LYS 160 HB2 0.03 -0.07 0.10 -0.04 1.87 1.89 1x8cA1 LYS 160 HB3 0.05 0.17 0.21 -0.04 1.79 2.18 1x8cA1 LYS 160 HG2 0.05 0.17 -0.01 -0.04 1.46 1.63 1x8cA1 LYS 160 HG3 0.08 -0.08 -0.25 -0.04 1.46 1.17 1x8cA1 LYS 160 HD2 0.05 -0.08 -0.05 -0.04 1.69 1.57 1x8cA1 LYS 160 HD3 0.04 0.02 0.08 -0.04 1.68 1.79 1x8cA1 LYS 160 HE2 0.02 -0.01 0.02 -0.04 2.99 2.97 1x8cA1 LYS 160 HE3 0.01 0.04 0.00 -0.04 2.99 3.00 1x8cA1 ILE 161 H 0.06 0.45 -0.10 -0.55 8.25 8.10 1x8cA1 ILE 161 HA 0.06 -0.07 0.24 -0.75 4.18 3.66 1x8cA1 ILE 161 HB 0.09 0.16 0.14 -0.04 1.89 2.23 1x8cA1 ILE 161 HG12 0.08 -0.11 -0.07 -0.04 1.49 1.34 1x8cA1 ILE 161 HG13 0.10 0.12 -0.09 -0.04 1.21 1.30 1x8cA1 ILE 161 HG23 0.08 -0.00 0.02 -0.04 0.93 0.99 1x8cA1 ILE 161 HD13 0.17 -0.01 -0.13 -0.04 0.88 0.87 1x8cA1 GLU 163 HA 0.04 -0.09 0.34 -0.75 4.29 3.83 1x8cA1 GLU 163 HB2 0.03 -0.02 0.15 -0.04 2.09 2.21 1x8cA1 GLU 163 HB3 0.04 0.17 0.16 -0.04 1.99 2.33 1x8cA1 GLU 163 HG2 0.07 -0.02 -0.29 -0.04 2.34 2.06 1x8cA1 GLU 163 HG3 0.05 -0.04 0.02 -0.04 2.34 2.33 1x8cA1 LEU 164 H 0.05 0.62 -0.80 -0.55 8.37 7.70 1x8cA1 LEU 164 HA 0.07 -0.09 0.41 -0.75 4.35 3.98 1x8cA1 LEU 164 HB2 0.03 0.17 0.13 -0.04 1.64 1.93 1x8cA1 LEU 164 HB3 0.00 -0.07 -0.01 -0.04 1.64 1.52 1x8cA1 LEU 164 HG 0.08 0.43 -0.09 -0.04 1.64 2.01 1x8cA1 LEU 164 HD13 0.10 -0.04 -0.13 -0.04 0.93 0.83 1x8cA1 LEU 164 HD23 0.11 -0.04 -0.12 -0.04 0.89 0.79 1x8cA1 ILE 165 H 0.04 0.63 0.27 -0.55 8.25 8.64 1x8cA1 ILE 165 HA 0.03 0.04 0.39 -0.75 4.18 3.89 1x8cA1 ILE 165 HB 0.04 0.02 -0.02 -0.04 1.89 1.89 1x8cA1 ILE 165 HG12 0.02 -0.10 0.09 -0.04 1.49 1.47 1x8cA1 ILE 165 HG13 0.03 0.20 0.13 -0.04 1.21 1.53 1x8cA1 ILE 165 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 1x8cA1 ILE 165 HD13 0.04 0.02 -0.11 -0.04 0.88 0.79 1x8cA1 ALA 166 H 0.06 0.17 -0.34 -0.55 8.40 7.74 1x8cA1 ALA 166 HA 0.03 0.13 0.62 -0.75 4.34 4.37 1x8cA1 ALA 166 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 1x8cA1 HIS 167 H 0.14 0.37 -0.15 -0.55 8.41 8.22 1x8cA1 HIS 167 HA 0.02 -0.08 0.36 -0.75 4.63 4.18 1x8cA1 HIS 167 HB2 0.03 -0.01 0.14 -0.04 3.26 3.39 1x8cA1 HIS 167 HB3 0.03 0.21 0.21 -0.04 3.20 3.61 1x8cA1 HIS 167 HD2 0.04 -0.05 0.01 -0.04 6.97 6.92 1x8cA1 HIS 167 HE1 0.05 -0.05 -0.08 -0.04 7.75 7.63 1x8cA1 ARG 168 H 0.18 0.47 -0.06 -0.55 8.46 8.50 1x8cA1 ARG 168 HA 0.03 0.12 0.51 -0.75 4.34 4.25 1x8cA1 ARG 168 HB2 0.11 -0.11 0.14 -0.04 1.90 2.00 1x8cA1 ARG 168 HB3 0.20 0.10 -0.13 -0.04 1.80 1.93 1x8cA1 ARG 168 HG2 0.42 0.03 -0.14 -0.04 1.67 1.94 1x8cA1 ARG 168 HG3 0.12 -0.28 -0.23 -0.04 1.67 1.24 1x8cA1 ARG 168 HD2 0.35 -0.00 -0.11 -0.04 3.22 3.42 1x8cA1 ARG 168 HD3 0.05 -0.01 -0.24 -0.04 3.22 2.98 1x8cA1 ASP 169 H 0.04 0.10 0.08 -0.55 8.40 8.07 1x8cA1 ASP 169 HA 0.03 0.26 0.75 -0.75 4.63 4.92 1x8cA1 ASP 169 HB2 0.02 -0.05 0.09 -0.04 2.71 2.73 1x8cA1 ASP 169 HB3 0.02 0.04 0.18 -0.04 2.70 2.90 1x8cA1 ALA 170 H 0.05 -0.08 -0.45 -0.55 8.40 7.38 1x8cA1 ALA 170 HA 0.01 0.00 0.27 -0.75 4.34 3.87 1x8cA1 ALA 170 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 1x8cA1 PRO 171 HA -0.02 0.27 0.43 -0.51 4.44 4.62 1x8cA1 PRO 171 HB2 -0.05 -0.11 -0.36 -0.04 2.28 1.72 1x8cA1 PRO 171 HB3 -0.04 0.21 -0.38 -0.04 2.02 1.78 1x8cA1 PRO 171 HG2 -0.11 -0.01 -0.15 -0.04 2.03 1.72 1x8cA1 PRO 171 HG3 -0.10 -0.07 -0.13 -0.04 2.03 1.69 1x8cA1 PRO 171 HD2 -0.05 0.00 0.12 -0.04 3.68 3.71 1x8cA1 PRO 171 HD3 -0.04 0.08 -0.03 -0.04 3.65 3.61 1x8cA1 ILE 172 H -0.01 0.55 0.34 -0.55 8.25 8.58 1x8cA1 ILE 172 HA -0.01 0.08 0.49 -0.75 4.18 3.99 1x8cA1 ILE 172 HB -0.00 -0.05 0.17 -0.04 1.89 1.97 1x8cA1 ILE 172 HG12 0.01 -0.01 0.08 -0.04 1.49 1.52 1x8cA1 ILE 172 HG13 0.00 0.14 0.17 -0.04 1.21 1.48 1x8cA1 ILE 172 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 1x8cA1 ILE 172 HD13 0.01 -0.02 0.01 -0.04 0.88 0.85 1x8cA1 ILE 173 H -0.02 0.17 0.14 -0.55 8.25 7.99 1x8cA1 ILE 173 HA -0.09 0.19 0.59 -0.75 4.18 4.12 1x8cA1 ILE 173 HB -0.01 -0.02 0.15 -0.04 1.89 1.97 1x8cA1 ILE 173 HG12 -0.03 0.10 -0.04 -0.04 1.49 1.49 1x8cA1 ILE 173 HG13 -0.02 -0.03 -0.16 -0.04 1.21 0.95 1x8cA1 ILE 173 HG23 -0.04 0.01 -0.01 -0.04 0.93 0.85 1x8cA1 ILE 173 HD13 -0.13 -0.00 -0.23 -0.04 0.88 0.47 1x8cA1 ALA 175 HA -0.03 0.09 0.44 -0.75 4.34 4.09 1x8cA1 ALA 175 HB3 -0.15 -0.03 0.07 -0.04 1.41 1.26 1x8cA1 GLY 176 H -0.04 0.55 0.23 -0.55 8.43 8.62 1x8cA1 GLY 176 HA2 -0.02 0.23 0.79 -0.51 4.01 4.49 1x8cA1 GLY 176 HA3 -0.06 -0.01 0.23 -0.51 4.01 3.66 1x8cA1 ALA 177 H 0.07 0.14 0.11 -0.55 8.40 8.18 1x8cA1 ALA 177 HA 0.06 0.00 0.43 -0.75 4.34 4.08 1x8cA1 ALA 177 HB3 0.04 0.10 0.24 -0.04 1.41 1.74 1x8cA1 GLY 178 H 0.06 0.14 0.19 -0.55 8.43 8.27 1x8cA1 GLY 178 HA2 0.06 0.04 0.34 -0.51 4.01 3.94 1x8cA1 GLY 178 HA3 0.07 0.10 0.58 -0.51 4.01 4.24 1x8cA1 VAL 179 H -0.01 0.02 -0.19 -0.55 8.24 7.51 1x8cA1 VAL 179 HA 0.01 0.07 0.49 -0.75 4.13 3.94 1x8cA1 VAL 179 HB -0.13 0.16 0.14 -0.04 2.12 2.25 1x8cA1 VAL 179 HG13 -0.22 0.01 -0.24 -0.04 0.97 0.48 1x8cA1 VAL 179 HG23 -0.63 0.01 -0.23 -0.04 0.95 0.06 1x8cA1 ARG 180 H 0.09 0.19 0.17 -0.55 8.46 8.36 1x8cA1 ARG 180 HA 0.02 0.21 0.61 -0.75 4.34 4.42 1x8cA1 ARG 180 HB2 0.04 -0.06 0.14 -0.04 1.90 1.98 1x8cA1 ARG 180 HB3 0.04 0.09 -0.21 -0.04 1.80 1.69 1x8cA1 ARG 180 HG2 0.08 0.15 -0.03 -0.04 1.67 1.83 1x8cA1 ARG 180 HG3 0.08 -0.25 -0.11 -0.04 1.67 1.34 1x8cA1 ARG 180 HD2 0.07 0.03 -0.02 -0.04 3.22 3.25 1x8cA1 ARG 180 HD3 0.05 0.00 -0.01 -0.04 3.22 3.23 1x8cA1 ALA 181 H 0.03 0.20 0.13 -0.55 8.40 8.22 1x8cA1 ALA 181 HA 0.05 0.15 0.37 -0.75 4.34 4.15 1x8cA1 ALA 181 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 1x8cA1 GLU 182 H 0.07 0.02 -0.22 -0.55 8.60 7.92 1x8cA1 GLU 182 HA 0.09 0.12 0.37 -0.75 4.29 4.12 1x8cA1 GLU 182 HB2 0.08 -0.06 0.04 -0.04 2.09 2.11 1x8cA1 GLU 182 HB3 0.09 0.06 -0.01 -0.04 1.99 2.08 1x8cA1 GLU 182 HG2 0.06 0.03 0.02 -0.04 2.34 2.40 1x8cA1 GLU 182 HG3 0.06 0.06 0.03 -0.04 2.34 2.45 1x8cA1 ASN 183 H 0.13 0.17 -0.19 -0.55 8.53 8.08 1x8cA1 ASN 183 HA 0.09 0.27 1.02 -0.75 4.76 5.38 1x8cA1 ASN 183 HB2 0.15 -0.01 0.16 -0.04 2.88 3.14 1x8cA1 ASN 183 HB3 0.14 0.02 -0.02 -0.04 2.79 2.89 1x8cA1 ASN 183 HD21 0.16 0.50 0.17 -0.04 7.03 7.83 1x8cA1 ASN 183 HD22 0.13 -0.03 0.02 -0.04 7.74 7.81 1x8cA1 LEU 184 H 0.12 0.40 -0.11 -0.55 8.37 8.23 1x8cA1 LEU 184 HA 0.26 0.01 0.31 -0.75 4.35 4.17 1x8cA1 LEU 184 HB2 0.08 0.07 0.04 -0.04 1.64 1.79 1x8cA1 LEU 184 HB3 0.08 0.03 -0.07 -0.04 1.64 1.64 1x8cA1 LEU 184 HG 0.02 -0.05 -0.19 -0.04 1.64 1.39 1x8cA1 LEU 184 HD13 0.02 0.02 -0.21 -0.04 0.93 0.72 1x8cA1 LEU 184 HD23 0.04 0.01 -0.13 -0.04 0.89 0.77 1x8cA1 HIS 185 H 0.13 0.18 -0.24 -0.55 8.41 7.93 1x8cA1 HIS 185 HA -0.09 0.10 0.30 -0.75 4.63 4.19 1x8cA1 HIS 185 HB2 -0.08 0.05 0.03 -0.04 3.26 3.22 1x8cA1 HIS 185 HB3 -0.05 0.04 0.05 -0.04 3.20 3.19 1x8cA1 HIS 185 HD2 -0.07 0.08 -0.04 -0.04 6.97 6.90 1x8cA1 HIS 185 HE1 -0.65 -0.01 -0.03 -0.04 7.75 7.01 1x8cA1 HIS 186 H -0.66 0.29 -0.38 -0.55 8.41 7.11 1x8cA1 HIS 186 HA -0.23 0.06 0.41 -0.75 4.63 4.12 1x8cA1 HIS 186 HB2 -0.58 0.15 0.14 -0.04 3.26 2.92 1x8cA1 HIS 186 HB3 -0.48 0.01 -0.01 -0.04 3.20 2.67 1x8cA1 HIS 186 HD2 -0.34 -0.03 0.11 -0.04 6.97 6.66 1x8cA1 HIS 186 HE1 0.04 -0.00 -0.01 -0.04 7.75 7.73 1x8cA1 PHE 187 H -0.00 0.27 -0.10 -0.55 8.34 7.95 1x8cA1 PHE 187 HA -0.00 0.06 0.42 -0.75 4.62 4.35 1x8cA1 PHE 187 HB2 -0.03 0.11 0.07 -0.04 3.15 3.26 1x8cA1 PHE 187 HB3 -0.01 0.07 -0.01 -0.04 3.06 3.07 1x8cA1 PHE 187 HD2 -0.01 0.09 -0.03 -0.04 7.28 7.29 1x8cA1 PHE 187 HE2 0.01 -0.01 -0.24 -0.04 7.38 7.10 1x8cA1 PHE 187 HZ 0.00 -0.22 -0.30 -0.04 7.32 6.75 1x8cA1 LEU 188 H 0.00 0.35 -0.18 -0.55 8.37 7.99 1x8cA1 LEU 188 HA -0.08 0.17 0.39 -0.75 4.35 4.08 1x8cA1 LEU 188 HB2 -0.45 -0.02 0.07 -0.04 1.64 1.21 1x8cA1 LEU 188 HB3 -1.16 0.05 -0.03 -0.04 1.64 0.45 1x8cA1 LEU 188 HG -0.06 0.05 -0.14 -0.04 1.64 1.45 1x8cA1 LEU 188 HD13 -0.14 -0.03 -0.19 -0.04 0.93 0.54 1x8cA1 LEU 188 HD23 -0.05 0.03 -0.12 -0.04 0.89 0.70 1x8cA1 ASP 189 H -0.06 0.59 -0.09 -0.55 8.40 8.29 1x8cA1 ASP 189 HA 0.15 0.04 0.39 -0.75 4.63 4.45 1x8cA1 ASP 189 HB2 0.03 0.05 0.12 -0.04 2.71 2.87 1x8cA1 ASP 189 HB3 0.07 -0.06 0.02 -0.04 2.70 2.68 1x8cA1 ALA 190 H 0.00 0.34 -0.38 -0.55 8.40 7.81 1x8cA1 ALA 190 HA 0.02 -0.02 0.40 -0.75 4.34 3.99 1x8cA1 ALA 190 HB3 0.00 0.01 0.08 -0.04 1.41 1.45 1x8cA1 GLY 191 H 0.04 0.32 -0.53 -0.55 8.43 7.72 1x8cA1 GLY 191 HA2 0.07 0.06 0.23 -0.51 4.01 3.85 1x8cA1 GLY 191 HA3 0.05 0.07 0.65 -0.51 4.01 4.28 1x8cA1 VAL 192 H 0.07 0.37 0.05 -0.55 8.24 8.18 1x8cA1 VAL 192 HA 0.05 0.03 0.50 -0.75 4.13 3.96 1x8cA1 VAL 192 HB 0.11 -0.07 -0.05 -0.04 2.12 2.07 1x8cA1 VAL 192 HG13 0.04 -0.03 0.04 -0.04 0.97 0.98 1x8cA1 VAL 192 HG23 0.18 -0.01 0.01 -0.04 0.95 1.08 1x8cA1 LEU 193 H 0.03 0.15 0.26 -0.55 8.37 8.26 1x8cA1 LEU 193 HA 0.03 0.14 0.56 -0.75 4.35 4.33 1x8cA1 LEU 193 HB2 0.01 -0.01 0.16 -0.04 1.64 1.77 1x8cA1 LEU 193 HB3 0.02 -0.04 0.06 -0.04 1.64 1.63 1x8cA1 LEU 193 HG 0.02 0.07 0.13 -0.04 1.64 1.82 1x8cA1 LEU 193 HD13 0.02 -0.02 0.06 -0.04 0.93 0.95 1x8cA1 LEU 193 HD23 0.03 0.01 -0.00 -0.04 0.89 0.88 1x8cA1 GLU 194 H 0.01 0.31 0.09 -0.55 8.60 8.47 1x8cA1 GLU 194 HA -0.00 0.16 0.90 -0.75 4.29 4.60 1x8cA1 GLU 194 HB2 -0.00 0.00 -0.19 -0.04 2.09 1.86 1x8cA1 GLU 194 HB3 0.00 -0.01 -0.11 -0.04 1.99 1.83 1x8cA1 GLU 194 HG2 0.01 0.09 -0.21 -0.04 2.34 2.18 1x8cA1 GLU 194 HG3 0.01 -0.07 -0.33 -0.04 2.34 1.90 1x8cA1 VAL 195 H -0.02 0.72 0.29 -0.55 8.24 8.68 1x8cA1 VAL 195 HA -0.08 0.37 0.99 -0.75 4.13 4.66 1x8cA1 VAL 195 HB -0.07 0.03 -0.21 -0.04 2.12 1.82 1x8cA1 VAL 195 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.77 1x8cA1 VAL 195 HG23 -0.24 -0.03 -0.07 -0.04 0.95 0.57 1x8cA1 HIS 196 H -0.02 0.78 0.38 -0.55 8.41 9.00 1x8cA1 HIS 196 HA -0.06 0.38 1.02 -0.75 4.63 5.22 1x8cA1 HIS 196 HB2 -0.05 0.06 -0.17 -0.04 3.26 3.06 1x8cA1 HIS 196 HB3 -0.06 0.02 0.04 -0.04 3.20 3.15 1x8cA1 HIS 196 HD2 -0.04 -0.23 -0.32 -0.04 6.97 6.34 1x8cA1 HIS 196 HE1 -0.04 0.02 -0.15 -0.04 7.75 7.53 1x8cA1 SER 197 H -0.42 0.69 0.38 -0.55 8.46 8.56 1x8cA1 SER 197 HA -0.08 -0.04 0.78 -0.75 4.49 4.40 1x8cA1 SER 197 HB2 -0.08 0.10 -0.20 -0.04 3.95 3.74 1x8cA1 SER 197 HB3 -0.10 0.09 -0.06 -0.04 3.93 3.83 1x8cA1 SER 198 H -0.00 0.09 0.23 -0.55 8.46 8.23 1x8cA1 SER 198 HA -0.03 0.22 0.80 -0.75 4.49 4.72 1x8cA1 SER 198 HB2 0.29 0.06 0.04 -0.04 3.95 4.29 1x8cA1 SER 198 HB3 0.12 0.03 0.08 -0.04 3.93 4.11 1x8cA1 ALA 199 H 0.01 0.01 0.05 -0.55 8.40 7.91 1x8cA1 ALA 199 HA 0.00 -0.00 0.35 -0.75 4.34 3.94 1x8cA1 ALA 199 HB3 -0.03 0.04 -0.04 -0.04 1.41 1.34 1x8cA1 GLY 200 H 0.06 -0.00 -0.23 -0.55 8.43 7.72 1x8cA1 GLY 200 HA2 -0.22 0.12 1.11 -0.51 4.01 4.50 1x8cA1 GLY 200 HA3 -0.46 0.08 0.26 -0.51 4.01 3.38 1x8cA1 ALA 201 H -0.79 0.64 0.34 -0.55 8.40 8.05 1x8cA1 ALA 201 HA -0.09 0.06 0.59 -0.75 4.34 4.15 1x8cA1 ALA 201 HB3 -0.07 0.03 -0.09 -0.04 1.41 1.25 1x8cA1 TRP 202 H 0.27 0.15 0.13 -0.55 7.97 7.98 1x8cA1 TRP 202 HA 0.02 0.13 0.65 -0.75 4.62 4.67 1x8cA1 TRP 202 HB2 0.06 -0.01 0.13 -0.04 3.23 3.37 1x8cA1 TRP 202 HB3 0.05 0.05 -0.08 -0.04 3.23 3.22 1x8cA1 TRP 202 HD1 0.16 -0.00 -0.01 -0.04 7.22 7.32 1x8cA1 TRP 202 HE1 -0.02 0.03 -0.09 -0.04 10.20 10.08 1x8cA1 TRP 202 HE3 0.06 0.00 -0.37 -0.04 7.59 7.24 1x8cA1 TRP 202 HZ2 -0.19 0.03 -0.18 -0.04 7.44 7.06 1x8cA1 TRP 202 HZ3 0.00 0.09 -0.16 -0.04 7.13 7.02 1x8cA1 TRP 202 HH2 -0.10 -0.10 -0.06 -0.04 7.19 6.89 1x8cA1 GLN 203 H 0.09 1.02 0.48 -0.55 8.47 9.52 1x8cA1 GLN 203 HA 0.07 0.07 0.75 -0.75 4.36 4.49 1x8cA1 GLN 203 HB2 -0.03 -0.03 0.07 -0.04 2.15 2.12 1x8cA1 GLN 203 HB3 0.02 0.01 0.18 -0.04 2.02 2.18 1x8cA1 GLN 203 HG2 0.05 0.32 -0.17 -0.04 2.40 2.55 1x8cA1 GLN 203 HG3 0.02 -0.06 0.04 -0.04 2.39 2.34 1x8cA1 GLN 203 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.87 1x8cA1 GLN 203 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.61 1x8cA1 ALA 204 H 0.07 0.08 0.17 -0.55 8.40 8.17 1x8cA1 ALA 204 HA 0.11 0.20 0.59 -0.75 4.34 4.48 1x8cA1 ALA 204 HB3 0.06 0.00 0.10 -0.04 1.41 1.53 1x8cA1 SER 205 H 0.15 0.49 0.15 -0.55 8.46 8.71 1x8cA1 SER 205 HA 0.10 0.07 0.37 -0.75 4.49 4.27 1x8cA1 SER 205 HB2 0.14 -0.08 -0.11 -0.04 3.95 3.86 1x8cA1 SER 205 HB3 0.34 0.03 0.08 -0.04 3.93 4.34 1x8cA1 PRO 206 HA 0.05 0.15 0.41 -0.51 4.44 4.55 1x8cA1 PRO 206 HB2 0.04 0.02 0.10 -0.04 2.28 2.40 1x8cA1 PRO 206 HB3 0.04 0.02 0.04 -0.04 2.02 2.09 1x8cA1 PRO 206 HG2 0.06 0.03 0.06 -0.04 2.03 2.14 1x8cA1 PRO 206 HG3 0.04 0.01 0.05 -0.04 2.03 2.09 1x8cA1 PRO 206 HD2 0.07 0.05 0.15 -0.04 3.68 3.90 1x8cA1 PRO 206 HD3 0.06 0.18 0.12 -0.04 3.65 3.96 1x8cA1 ARG 208 HA 0.04 -0.04 -0.02 -0.75 4.34 3.57 1x8cA1 ARG 208 HB2 0.07 -0.04 0.09 -0.04 1.90 1.98 1x8cA1 ARG 208 HB3 0.05 -0.06 0.15 -0.04 1.80 1.90 1x8cA1 ARG 208 HG2 0.04 0.00 0.05 -0.04 1.67 1.71 1x8cA1 ARG 208 HG3 0.05 0.13 0.44 -0.04 1.67 2.25 1x8cA1 ARG 208 HD2 0.03 -0.04 0.05 -0.04 3.22 3.22 1x8cA1 ARG 208 HD3 0.03 -0.00 0.06 -0.04 3.22 3.26 1x8cA1 TYR 209 H 0.17 0.35 0.16 -0.55 8.29 8.42 1x8cA1 TYR 209 HA 0.01 0.07 0.83 -0.75 4.56 4.71 1x8cA1 TYR 209 HB2 0.02 0.03 -0.07 -0.04 3.06 2.99 1x8cA1 TYR 209 HB3 0.04 -0.00 0.07 -0.04 2.98 3.04 1x8cA1 TYR 209 HD2 0.03 -0.01 -0.10 -0.04 7.15 7.04 1x8cA1 TYR 209 HE2 0.02 -0.03 -0.03 -0.04 6.85 6.76 1x8cA1 ARG 210 H -0.56 0.11 0.03 -0.55 8.46 7.49 1x8cA1 ARG 210 HA -0.09 0.20 0.59 -0.75 4.34 4.29 1x8cA1 ARG 210 HB2 -0.27 -0.00 0.03 -0.04 1.90 1.62 1x8cA1 ARG 210 HB3 -0.26 0.02 0.20 -0.04 1.80 1.71 1x8cA1 ARG 210 HG2 -0.11 0.10 -0.20 -0.04 1.67 1.42 1x8cA1 ARG 210 HG3 -0.13 -0.12 -0.83 -0.04 1.67 0.55 1x8cA1 ARG 210 HD2 -0.35 -0.03 -0.07 -0.04 3.22 2.73 1x8cA1 ARG 210 HD3 -1.05 -0.00 0.10 -0.04 3.22 2.22 1x8cA1 TYR 225 HA 0.03 -0.02 0.22 -0.75 4.56 4.04 1x8cA1 TYR 225 HB2 0.00 -0.01 0.18 -0.04 3.06 3.19 1x8cA1 TYR 225 HB3 0.02 -0.06 0.19 -0.04 2.98 3.08 1x8cA1 TYR 225 HD2 0.00 -0.01 0.04 -0.04 7.15 7.14 1x8cA1 TYR 225 HE2 0.00 0.05 -0.67 -0.04 6.85 6.20 1x8cA1 SER 226 H 0.09 0.25 0.19 -0.55 8.46 8.44 1x8cA1 SER 226 HA 0.19 0.36 0.78 -0.75 4.49 5.07 1x8cA1 SER 226 HB2 0.04 -0.06 -0.07 -0.04 3.95 3.82 1x8cA1 SER 226 HB3 0.46 -0.10 -0.08 -0.04 3.93 4.17 1x8cA1 ARG 227 H 0.29 0.58 0.31 -0.55 8.46 9.09 1x8cA1 ARG 227 HA 0.23 0.10 0.81 -0.75 4.34 4.72 1x8cA1 ARG 227 HB2 0.04 -0.03 -0.01 -0.04 1.90 1.87 1x8cA1 ARG 227 HB3 0.04 0.01 0.01 -0.04 1.80 1.82 1x8cA1 ARG 227 HG2 0.08 0.03 -0.17 -0.04 1.67 1.58 1x8cA1 ARG 227 HG3 0.11 -0.05 -0.60 -0.04 1.67 1.09 1x8cA1 ARG 227 HD2 0.05 0.08 -0.16 -0.04 3.22 3.15 1x8cA1 ARG 227 HD3 0.03 -0.03 -0.08 -0.04 3.22 3.11 1x8cA1 TYR 228 H -0.23 0.15 0.14 -0.55 8.29 7.80 1x8cA1 TYR 228 HA -0.74 0.22 0.83 -0.75 4.56 4.12 1x8cA1 TYR 228 HB2 -2.18 -0.04 0.03 -0.04 3.06 0.83 1x8cA1 TYR 228 HB3 -0.84 -0.02 0.12 -0.04 2.98 2.20 1x8cA1 TYR 228 HD2 -1.56 -0.04 -0.24 -0.04 7.15 5.27 1x8cA1 TYR 228 HE2 -0.17 0.04 -0.20 -0.04 6.85 6.48 1x8cA1 ILE 229 H -0.63 0.61 0.40 -0.55 8.25 8.08 1x8cA1 ILE 229 HA -0.16 0.11 0.94 -0.75 4.18 4.32 1x8cA1 ILE 229 HB -0.11 0.01 0.09 -0.04 1.89 1.84 1x8cA1 ILE 229 HG12 -0.10 -0.01 -0.03 -0.04 1.49 1.32 1x8cA1 ILE 229 HG13 -0.23 0.09 0.14 -0.04 1.21 1.16 1x8cA1 ILE 229 HG23 -0.08 0.01 -0.27 -0.04 0.93 0.55 1x8cA1 ILE 229 HD13 -0.14 -0.03 -0.35 -0.04 0.88 0.33 1x8cA1 VAL 230 H -0.10 0.05 0.18 -0.55 8.24 7.82 1x8cA1 VAL 230 HA -0.15 0.21 0.59 -0.75 4.13 4.04 1x8cA1 VAL 230 HB -0.04 0.00 0.08 -0.04 2.12 2.12 1x8cA1 VAL 230 HG13 -0.04 0.00 0.04 -0.04 0.97 0.92 1x8cA1 VAL 230 HG23 -0.05 0.04 -0.17 -0.04 0.95 0.74 1x8cA1 ASP 231 H -0.08 1.03 0.47 -0.55 8.40 9.27 1x8cA1 ASP 231 HA -0.06 0.11 0.84 -0.75 4.63 4.77 1x8cA1 ASP 231 HB2 -0.07 0.05 0.03 -0.04 2.71 2.68 1x8cA1 ASP 231 HB3 -0.04 0.04 0.24 -0.04 2.70 2.90 1x8cA1 GLY 232 H -0.04 0.26 0.06 -0.55 8.43 8.17 1x8cA1 GLY 232 HA2 -0.03 0.14 0.30 -0.51 4.01 3.91 1x8cA1 GLY 232 HA3 -0.02 0.12 0.26 -0.51 4.01 3.85 1x8cA1 ALA 233 H -0.02 0.05 -0.20 -0.55 8.40 7.68 1x8cA1 ALA 233 HA -0.01 0.17 0.47 -0.75 4.34 4.22 1x8cA1 ALA 233 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1x8cA1 ALA 234 H -0.02 0.08 -0.20 -0.55 8.40 7.72 1x8cA1 ALA 234 HA -0.00 0.00 0.43 -0.75 4.34 4.02 1x8cA1 ALA 234 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 1x8cA1 VAL 235 H -0.02 0.37 -0.17 -0.55 8.24 7.87 1x8cA1 VAL 235 HA -0.02 -0.02 0.31 -0.75 4.13 3.64 1x8cA1 VAL 235 HB -0.02 0.08 0.11 -0.04 2.12 2.24 1x8cA1 VAL 235 HG13 -0.03 0.06 -0.18 -0.04 0.97 0.78 1x8cA1 VAL 235 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.84 1x8cA1 ALA 236 H -0.01 0.31 -0.21 -0.55 8.40 7.95 1x8cA1 ALA 236 HA -0.01 0.36 0.54 -0.75 4.34 4.48 1x8cA1 ALA 236 HB3 -0.01 -0.04 0.16 -0.04 1.41 1.48 1x8cA1 GLU 237 H -0.00 0.52 -0.14 -0.55 8.60 8.43 1x8cA1 GLU 237 HA 0.01 0.00 0.31 -0.75 4.29 3.86 1x8cA1 GLU 237 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 1x8cA1 GLU 237 HB3 0.01 0.05 0.20 -0.04 1.99 2.21 1x8cA1 GLU 237 HG2 0.02 -0.03 0.12 -0.04 2.34 2.41 1x8cA1 GLU 237 HG3 0.01 0.00 0.09 -0.04 2.34 2.40 1x8cA1 LYS 239 HA 0.00 -0.06 0.30 -0.75 4.32 3.81 1x8cA1 LYS 239 HB2 -0.01 0.07 0.11 -0.04 1.87 2.00 1x8cA1 LYS 239 HB3 -0.00 0.09 0.10 -0.04 1.79 1.94 1x8cA1 LYS 239 HG2 -0.00 0.03 0.07 -0.04 1.46 1.52 1x8cA1 LYS 239 HG3 0.00 -0.10 -0.08 -0.04 1.46 1.25 1x8cA1 LYS 239 HD2 0.01 -0.14 0.13 -0.04 1.69 1.65 1x8cA1 LYS 239 HD3 -0.00 0.06 0.08 -0.04 1.68 1.77 1x8cA1 LYS 239 HE2 0.01 -0.08 0.03 -0.04 2.99 2.90 1x8cA1 LYS 239 HE3 0.00 0.03 0.06 -0.04 2.99 3.05 1x8cA1 GLY 240 H 0.01 0.56 -1.26 -0.55 8.43 7.19 1x8cA1 GLY 240 HA2 0.01 0.00 0.44 -0.51 4.01 3.96 1x8cA1 GLY 240 HA3 0.01 0.02 0.34 -0.51 4.01 3.88 1x8cA1 ILE 241 H 0.02 0.60 0.30 -0.55 8.25 8.63 1x8cA1 ILE 241 HA 0.04 -0.01 0.38 -0.75 4.18 3.84 1x8cA1 ILE 241 HB 0.04 0.03 -0.02 -0.04 1.89 1.89 1x8cA1 ILE 241 HG12 0.03 -0.05 0.06 -0.04 1.49 1.49 1x8cA1 ILE 241 HG13 0.03 0.28 0.16 -0.04 1.21 1.64 1x8cA1 ILE 241 HG23 0.06 -0.02 -0.17 -0.04 0.93 0.76 1x8cA1 ILE 241 HD13 0.05 -0.06 0.05 -0.04 0.88 0.89 1x8cA1 ILE 242 H 0.03 0.16 -0.38 -0.55 8.25 7.51 1x8cA1 ILE 242 HA 0.06 -0.00 0.33 -0.75 4.18 3.81 1x8cA1 ILE 242 HB 0.02 0.14 0.11 -0.04 1.89 2.12 1x8cA1 ILE 242 HG12 0.01 -0.01 -0.11 -0.04 1.49 1.33 1x8cA1 ILE 242 HG13 0.01 -0.16 -0.10 -0.04 1.21 0.93 1x8cA1 ILE 242 HG23 0.04 0.06 -0.12 -0.04 0.93 0.87 1x8cA1 ILE 242 HD13 -0.00 0.05 -0.15 -0.04 0.88 0.74 1x8cA1 GLU 243 H 0.03 0.66 -0.06 -0.55 8.60 8.69 1x8cA1 GLU 243 HA 0.03 0.04 0.39 -0.75 4.29 4.00 1x8cA1 GLU 243 HB2 0.02 0.08 0.24 -0.04 2.09 2.38 1x8cA1 GLU 243 HB3 0.02 -0.09 -0.01 -0.04 1.99 1.86 1x8cA1 GLU 243 HG2 0.02 -0.05 0.04 -0.04 2.34 2.30 1x8cA1 GLU 243 HG3 0.02 0.16 0.09 -0.04 2.34 2.56 1x8cA1 ARG 244 H 0.04 0.75 -0.04 -0.55 8.46 8.66 1x8cA1 ARG 244 HA 0.02 -0.00 0.34 -0.75 4.34 3.94 1x8cA1 ARG 244 HB2 0.04 0.07 0.09 -0.04 1.90 2.07 1x8cA1 ARG 244 HB3 0.02 -0.09 -0.00 -0.04 1.80 1.69 1x8cA1 ARG 244 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.60 1x8cA1 ARG 244 HG3 0.02 0.19 0.03 -0.04 1.67 1.87 1x8cA1 ARG 244 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1x8cA1 ARG 244 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.11 1x8cA1 HIS 245 H 0.14 0.53 -0.35 -0.55 8.41 8.19 1x8cA1 HIS 245 HA 0.01 -0.07 0.38 -0.75 4.63 4.19 1x8cA1 HIS 245 HB2 0.03 0.02 0.12 -0.04 3.26 3.39 1x8cA1 HIS 245 HB3 0.02 0.24 0.18 -0.04 3.20 3.61 1x8cA1 HIS 245 HD2 0.03 0.09 -0.11 -0.04 6.97 6.94 1x8cA1 HIS 245 HE1 0.03 -0.05 -0.13 -0.04 7.75 7.55 1x8cA1 GLN 246 H 0.07 0.46 -0.08 -0.55 8.47 8.38 1x8cA1 GLN 246 HA -0.15 0.10 0.73 -0.75 4.36 4.29 1x8cA1 GLN 246 HB2 -0.00 -0.06 0.20 -0.04 2.15 2.24 1x8cA1 GLN 246 HB3 0.03 0.00 0.07 -0.04 2.02 2.09 1x8cA1 GLN 246 HG2 0.05 0.02 0.03 -0.04 2.40 2.47 1x8cA1 GLN 246 HG3 0.08 0.17 0.11 -0.04 2.39 2.72 1x8cA1 GLN 246 HE21 0.01 -0.08 -0.03 -0.04 6.97 6.83 1x8cA1 GLN 246 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 1x8cA1 ALA 247 H -0.03 0.25 -0.67 -0.55 8.40 7.40 1x8cA1 ALA 247 HA -0.02 0.12 0.86 -0.75 4.34 4.55 1x8cA1 ALA 247 HB3 0.00 -0.01 0.01 -0.04 1.41 1.36 1x8cA1 LYS 248 H -0.05 0.35 -0.03 -0.55 8.42 8.13 1x8cA1 LYS 248 HA -0.02 -0.02 0.18 -0.75 4.32 3.71 1x8cA1 LYS 248 HB2 -0.05 0.14 0.15 -0.04 1.87 2.08 1x8cA1 LYS 248 HB3 -0.07 0.03 0.05 -0.04 1.79 1.76 1x8cA1 LYS 248 HG2 -0.03 -0.04 0.05 -0.04 1.46 1.40 1x8cA1 LYS 248 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.39 1x8cA1 LYS 248 HD2 -0.04 0.00 0.02 -0.04 1.69 1.63 1x8cA1 LYS 248 HD3 -0.02 -0.08 0.02 -0.04 1.68 1.55 1x8cA1 LYS 248 HE2 -0.02 -0.07 0.03 -0.04 2.99 2.89 1x8cA1 LYS 248 HE3 -0.08 0.19 0.08 -0.04 2.99 3.13