============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 21 0.840 21.421 26.623 69.202 -99.200 -91.000 TYR 22 0.840 27.048 26.975 78.421 -99.200 -91.000 TYR 23 0.840 30.226 30.343 76.043 -99.200 -91.000 HIS 35 0.900 -0.354 49.043 65.648 -99.200 -91.000 PHE 38 1.000 14.018 46.877 57.673 -99.200 -91.000 HIS 41 0.900 11.170 39.157 54.407 -99.200 -91.000 PHE 45 1.000 7.841 43.100 68.149 -99.200 -91.000 PHE 48 1.000 12.035 42.244 72.642 -99.200 -91.000 PHE 49 1.000 16.851 44.023 73.343 -99.200 -91.000 HIS 52 0.900 18.308 52.202 81.501 -99.200 -91.000 TRP 54 1.040 26.453 46.284 73.571 -99.200 -91.000 TRP6 54 1.020 27.001 43.971 73.584 -99.200 -91.000 TYR 55 0.840 22.361 44.338 70.641 -99.200 -91.000 PHE 62 1.000 7.849 37.329 61.871 -99.200 -91.000 TYR 71 0.840 2.631 35.730 64.720 -99.200 -91.000 TYR 79 0.840 12.203 31.032 75.109 -99.200 -91.000 TYR 82 0.840 19.356 39.704 72.311 -99.200 -91.000 TYR 83 0.840 21.092 38.003 63.984 -99.200 -91.000 TYR 85 0.840 29.570 39.959 62.830 -99.200 -91.000 TYR 99 0.840 16.732 34.949 60.729 -99.200 -91.000 HIS 105 0.900 -0.809 37.586 76.322 -99.200 -91.000 TRP 121 1.040 17.457 5.915 72.128 -99.200 -91.000 TRP6 121 1.020 15.409 7.033 71.719 -99.200 -91.000 TYR 153 0.840 20.444 17.029 79.051 -99.200 -91.000 TYR 158 0.840 24.673 13.774 76.381 -99.200 -91.000 TYR 161 0.840 26.374 23.200 68.791 -99.200 -91.000 PHE 166 1.000 39.720 22.837 75.304 -99.200 -91.000 PHE 177 1.000 12.559 20.474 67.832 -99.200 -91.000 HIS 178 0.900 7.279 11.590 66.709 -99.200 -91.000 TYR 187 0.840 14.783 22.631 63.471 -99.200 -91.000 PHE 190 1.000 27.371 18.630 65.248 -99.200 -91.000 TYR 196 0.840 30.986 35.161 61.495 -99.200 -91.000 TYR 204 0.840 15.757 28.211 65.828 -99.200 -91.000 HIS 216 0.900 7.739 12.136 72.277 -99.200 -91.000 TYR 220 0.840 16.760 9.582 67.252 -99.200 -91.000 TYR 222 0.840 23.393 8.889 65.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sxtA1 LYS 10 HA -0.15 -0.00 0.11 -0.75 4.32 3.52 1sxtA1 LYS 10 HB2 -0.34 0.02 -0.00 -0.04 1.87 1.51 1sxtA1 LYS 10 HB3 -0.18 -0.05 -0.05 -0.04 1.79 1.47 1sxtA1 LYS 10 HG2 -0.12 -0.00 0.05 -0.04 1.46 1.35 1sxtA1 LYS 10 HG3 -0.16 0.05 -0.01 -0.04 1.46 1.30 1sxtA1 LYS 10 HD2 -0.10 0.02 -0.07 -0.04 1.69 1.49 1sxtA1 LYS 10 HD3 -0.08 -0.04 -0.09 -0.04 1.68 1.42 1sxtA1 LYS 10 HE2 -0.09 0.01 -0.02 -0.04 2.99 2.85 1sxtA1 LYS 10 HE3 -0.14 0.03 -0.05 -0.04 2.99 2.80 1sxtA1 ASP 11 H -0.08 0.10 0.00 -0.55 8.40 7.87 1sxtA1 ASP 11 HA -0.05 0.18 0.56 -0.75 4.63 4.56 1sxtA1 ASP 11 HB2 -0.05 -0.02 0.08 -0.04 2.71 2.68 1sxtA1 ASP 11 HB3 -0.03 -0.03 0.11 -0.04 2.70 2.71 1sxtA1 LEU 12 H -0.07 0.31 -0.86 -0.55 8.37 7.20 1sxtA1 LEU 12 HA 0.03 0.05 0.64 -0.75 4.35 4.31 1sxtA1 LEU 12 HB2 -0.02 0.10 -0.06 -0.04 1.64 1.62 1sxtA1 LEU 12 HB3 0.10 -0.03 0.05 -0.04 1.64 1.72 1sxtA1 LEU 12 HG -0.06 -0.10 -0.20 -0.04 1.64 1.24 1sxtA1 LEU 12 HD13 0.09 -0.01 -0.18 -0.04 0.93 0.80 1sxtA1 LEU 12 HD23 0.05 0.02 -0.14 -0.04 0.89 0.78 1sxtA1 ARG 13 H 0.08 -0.01 0.14 -0.55 8.46 8.11 1sxtA1 ARG 13 HA 0.01 0.11 0.55 -0.75 4.34 4.26 1sxtA1 ARG 13 HB2 0.10 -0.17 -0.03 -0.04 1.90 1.75 1sxtA1 ARG 13 HB3 0.09 0.16 -0.24 -0.04 1.80 1.77 1sxtA1 ARG 13 HG2 0.04 0.06 -0.04 -0.04 1.67 1.69 1sxtA1 ARG 13 HG3 0.02 0.02 0.03 -0.04 1.67 1.71 1sxtA1 ARG 13 HD2 0.02 0.03 -0.07 -0.04 3.22 3.16 1sxtA1 ARG 13 HD3 0.04 -0.06 0.03 -0.04 3.22 3.18 1sxtA1 LYS 14 H -0.03 0.16 0.16 -0.55 8.42 8.15 1sxtA1 LYS 14 HA -0.19 0.36 1.01 -0.75 4.32 4.75 1sxtA1 LYS 14 HB2 -0.08 0.11 0.13 -0.04 1.87 1.98 1sxtA1 LYS 14 HB3 -0.13 -0.09 0.17 -0.04 1.79 1.70 1sxtA1 LYS 14 HG2 -0.07 0.08 -0.11 -0.04 1.46 1.33 1sxtA1 LYS 14 HG3 -0.05 -0.01 -0.04 -0.04 1.46 1.32 1sxtA1 LYS 14 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.61 1sxtA1 LYS 14 HD3 -0.06 -0.06 0.03 -0.04 1.68 1.55 1sxtA1 LYS 14 HE2 -0.05 -0.06 0.00 -0.04 2.99 2.85 1sxtA1 LYS 14 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.90 1sxtA1 LYS 15 H -0.56 0.53 0.25 -0.55 8.42 8.09 1sxtA1 LYS 15 HA -0.56 0.02 0.33 -0.75 4.32 3.36 1sxtA1 LYS 15 HB2 -0.69 0.08 0.20 -0.04 1.87 1.42 1sxtA1 LYS 15 HB3 -0.24 -0.10 0.16 -0.04 1.79 1.57 1sxtA1 LYS 15 HG2 -0.05 -0.11 -0.08 -0.04 1.46 1.18 1sxtA1 LYS 15 HG3 -0.03 0.01 0.05 -0.04 1.46 1.44 1sxtA1 LYS 15 HD2 -0.09 0.20 0.09 -0.04 1.69 1.85 1sxtA1 LYS 15 HD3 -0.04 -0.13 0.04 -0.04 1.68 1.50 1sxtA1 LYS 15 HE2 0.09 -0.21 0.06 -0.04 2.99 2.88 1sxtA1 LYS 15 HE3 0.20 -0.05 0.03 -0.04 2.99 3.13 1sxtA1 SER 16 H -0.15 0.09 -0.13 -0.55 8.46 7.73 1sxtA1 SER 16 HA -0.04 0.01 0.49 -0.75 4.49 4.19 1sxtA1 SER 16 HB2 -0.06 0.02 0.10 -0.04 3.95 3.97 1sxtA1 SER 16 HB3 -0.04 -0.00 0.06 -0.04 3.93 3.91 1sxtA1 GLU 17 H -0.02 0.16 0.12 -0.55 8.60 8.31 1sxtA1 GLU 17 HA -0.01 -0.05 0.29 -0.75 4.29 3.76 1sxtA1 GLU 17 HB2 -0.02 0.55 0.36 -0.04 2.09 2.93 1sxtA1 GLU 17 HB3 0.00 -0.03 -0.04 -0.04 1.99 1.88 1sxtA1 GLU 17 HG2 -0.01 -0.04 0.08 -0.04 2.34 2.33 1sxtA1 GLU 17 HG3 -0.01 -0.10 0.10 -0.04 2.34 2.29 1sxtA1 LEU 18 H -0.00 0.66 0.03 -0.55 8.37 8.51 1sxtA1 LEU 18 HA 0.02 0.01 0.65 -0.75 4.35 4.28 1sxtA1 LEU 18 HB2 0.07 0.25 0.24 -0.04 1.64 2.16 1sxtA1 LEU 18 HB3 0.09 -0.06 0.19 -0.04 1.64 1.82 1sxtA1 LEU 18 HG 0.09 -0.18 -0.06 -0.04 1.64 1.45 1sxtA1 LEU 18 HD13 0.08 0.01 0.01 -0.04 0.93 0.99 1sxtA1 LEU 18 HD23 0.41 0.01 -0.02 -0.04 0.89 1.25 1sxtA1 GLN 19 H -0.01 0.17 0.27 -0.55 8.47 8.35 1sxtA1 GLN 19 HA -0.00 0.13 0.45 -0.75 4.36 4.19 1sxtA1 GLN 19 HB2 -0.06 -0.23 0.12 -0.04 2.15 1.93 1sxtA1 GLN 19 HB3 -0.03 0.00 0.18 -0.04 2.02 2.13 1sxtA1 GLY 20 H 0.01 0.19 0.20 -0.55 8.43 8.28 1sxtA1 GLY 20 HA2 0.04 0.17 0.39 -0.51 4.01 4.10 1sxtA1 GLY 20 HA3 0.03 0.08 0.34 -0.51 4.01 3.95 1sxtA1 THR 21 H -0.03 0.01 -0.26 -0.55 8.28 7.46 1sxtA1 THR 21 HA 0.02 0.21 0.77 -0.75 4.39 4.63 1sxtA1 THR 21 HB -0.01 0.07 0.06 -0.04 4.32 4.40 1sxtA1 THR 21 HG23 0.05 0.01 -0.02 -0.04 1.22 1.22 1sxtA1 ALA 22 H -0.06 0.03 -0.20 -0.55 8.40 7.62 1sxtA1 ALA 22 HA -0.11 0.08 0.57 -0.75 4.34 4.12 1sxtA1 ALA 22 HB3 -0.04 0.06 0.16 -0.04 1.41 1.54 1sxtA1 LEU 23 H 0.02 0.65 -0.07 -0.55 8.37 8.43 1sxtA1 LEU 23 HA 0.03 0.05 0.26 -0.75 4.35 3.94 1sxtA1 LEU 23 HB2 0.11 0.10 0.01 -0.04 1.64 1.82 1sxtA1 LEU 23 HB3 0.09 -0.01 -0.06 -0.04 1.64 1.61 1sxtA1 LEU 23 HG 0.21 0.09 -0.18 -0.04 1.64 1.72 1sxtA1 LEU 23 HD13 0.41 0.02 -0.02 -0.04 0.93 1.29 1sxtA1 LEU 23 HD23 0.14 0.03 -0.21 -0.04 0.89 0.81 1sxtA1 GLY 24 H 0.03 0.03 -0.81 -0.55 8.43 7.14 1sxtA1 GLY 24 HA2 0.09 0.14 0.50 -0.51 4.01 4.24 1sxtA1 GLY 24 HA3 0.06 0.07 0.29 -0.51 4.01 3.91 1sxtA1 ASN 25 H 0.00 0.66 -0.09 -0.55 8.53 8.56 1sxtA1 ASN 25 HA 0.04 -0.02 0.50 -0.75 4.76 4.53 1sxtA1 ASN 25 HB2 -0.02 0.20 0.19 -0.04 2.88 3.21 1sxtA1 ASN 25 HB3 0.02 -0.21 0.00 -0.04 2.79 2.57 1sxtA1 ASN 25 HD21 0.10 -0.08 0.06 -0.04 7.03 7.07 1sxtA1 ASN 25 HD22 0.05 -0.17 -0.11 -0.04 7.74 7.47 1sxtA1 LEU 26 H -0.10 0.73 -0.14 -0.55 8.37 8.32 1sxtA1 LEU 26 HA -0.07 -0.05 0.27 -0.75 4.35 3.75 1sxtA1 LEU 26 HB2 -0.58 0.11 0.05 -0.04 1.64 1.18 1sxtA1 LEU 26 HB3 -1.34 0.01 -0.06 -0.04 1.64 0.20 1sxtA1 LEU 26 HG -0.12 0.04 -0.09 -0.04 1.64 1.43 1sxtA1 LEU 26 HD13 -0.08 0.01 -0.11 -0.04 0.93 0.70 1sxtA1 LEU 26 HD23 0.04 -0.03 -0.09 -0.04 0.89 0.77 1sxtA1 LYS 27 H -0.06 0.39 -0.45 -0.55 8.42 7.74 1sxtA1 LYS 27 HA 0.23 -0.01 0.23 -0.75 4.32 4.01 1sxtA1 LYS 27 HB2 0.19 0.19 0.16 -0.04 1.87 2.37 1sxtA1 LYS 27 HB3 0.19 0.11 0.13 -0.04 1.79 2.18 1sxtA1 LYS 27 HG2 0.04 -0.09 -0.15 -0.04 1.46 1.21 1sxtA1 LYS 27 HG3 0.05 -0.06 0.01 -0.04 1.46 1.41 1sxtA1 LYS 27 HD2 0.12 0.23 -0.02 -0.04 1.69 1.98 1sxtA1 LYS 27 HD3 0.29 -0.05 -0.02 -0.04 1.68 1.86 1sxtA1 LYS 27 HE2 -0.38 -0.04 -0.05 -0.04 2.99 2.48 1sxtA1 LYS 27 HE3 -0.24 -0.00 -0.08 -0.04 2.99 2.62 1sxtA1 GLN 28 H 0.13 0.40 -0.24 -0.55 8.47 8.22 1sxtA1 GLN 28 HA 0.49 -0.02 0.60 -0.75 4.36 4.68 1sxtA1 GLN 28 HB2 0.08 0.03 0.19 -0.04 2.15 2.40 1sxtA1 GLN 28 HB3 0.11 -0.05 -0.02 -0.04 2.02 2.02 1sxtA1 GLN 28 HG2 0.15 -0.01 0.03 -0.04 2.40 2.53 1sxtA1 GLN 28 HG3 0.12 0.19 -0.01 -0.04 2.39 2.65 1sxtA1 GLN 28 HE21 -0.03 -0.04 -0.00 -0.04 6.97 6.85 1sxtA1 GLN 28 HE22 -0.11 0.04 -0.00 -0.04 7.69 7.58 1sxtA1 ILE 29 H 0.00 0.71 -0.06 -0.55 8.25 8.35 1sxtA1 ILE 29 HA -0.07 -0.03 0.27 -0.75 4.18 3.59 1sxtA1 ILE 29 HB -0.32 0.14 0.19 -0.04 1.89 1.85 1sxtA1 ILE 29 HG12 -0.07 -0.04 -0.04 -0.04 1.49 1.30 1sxtA1 ILE 29 HG13 -0.05 0.06 0.03 -0.04 1.21 1.21 1sxtA1 ILE 29 HG23 -0.61 -0.02 -0.15 -0.04 0.93 0.12 1sxtA1 ILE 29 HD13 -0.07 -0.05 -0.17 -0.04 0.88 0.55 1sxtA1 TYR 30 H 0.01 0.63 -0.00 -0.55 8.29 8.37 1sxtA1 TYR 30 HA 0.15 0.07 0.17 -0.75 4.56 4.19 1sxtA1 TYR 30 HB2 0.26 0.05 -0.07 -0.04 3.06 3.27 1sxtA1 TYR 30 HB3 0.22 -0.03 -0.12 -0.04 2.98 3.01 1sxtA1 TYR 30 HD2 0.10 0.12 -0.06 -0.04 7.15 7.27 1sxtA1 TYR 30 HE2 0.16 -0.06 -0.12 -0.04 6.85 6.79 1sxtA1 TYR 31 H 0.20 0.17 -0.59 -0.55 8.29 7.52 1sxtA1 TYR 31 HA 0.04 0.16 1.00 -0.75 4.56 5.01 1sxtA1 TYR 31 HB2 0.00 -0.08 -0.11 -0.04 3.06 2.83 1sxtA1 TYR 31 HB3 -0.23 0.19 0.18 -0.04 2.98 3.08 1sxtA1 TYR 31 HD2 -0.67 0.02 -0.01 -0.04 7.15 6.44 1sxtA1 TYR 31 HE2 -0.13 -0.04 -0.04 -0.04 6.85 6.60 1sxtA1 TYR 32 H 0.16 0.30 0.30 -0.55 8.29 8.50 1sxtA1 TYR 32 HA -0.12 0.07 0.47 -0.75 4.56 4.23 1sxtA1 TYR 32 HB2 0.07 -0.08 0.25 -0.04 3.06 3.27 1sxtA1 TYR 32 HB3 0.04 -0.07 0.10 -0.04 2.98 3.00 1sxtA1 TYR 32 HD2 0.10 -0.00 -0.07 -0.04 7.15 7.13 1sxtA1 TYR 32 HE2 0.14 -0.01 -0.03 -0.04 6.85 6.90 1sxtA1 ASN 33 H 0.08 0.52 -0.10 -0.55 8.53 8.48 1sxtA1 ASN 33 HA 0.04 0.10 0.91 -0.75 4.76 5.06 1sxtA1 ASN 33 HB2 -0.01 0.18 0.02 -0.04 2.88 3.02 1sxtA1 ASN 33 HB3 -0.07 -0.06 0.04 -0.04 2.79 2.66 1sxtA1 ASN 33 HD21 0.02 -0.14 -0.19 -0.04 7.03 6.68 1sxtA1 ASN 33 HD22 -0.03 0.01 -0.14 -0.04 7.74 7.54 1sxtA1 GLU 34 H -0.02 0.05 0.16 -0.55 8.60 8.25 1sxtA1 GLU 34 HA 0.05 0.14 0.65 -0.75 4.29 4.37 1sxtA1 GLU 34 HB2 0.17 -0.09 0.14 -0.04 2.09 2.27 1sxtA1 GLU 34 HB3 0.18 0.09 0.04 -0.04 1.99 2.26 1sxtA1 GLU 34 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 1sxtA1 GLU 34 HG3 0.08 -0.06 0.04 -0.04 2.34 2.36 1sxtA1 LYS 35 H 0.07 0.13 0.19 -0.55 8.42 8.25 1sxtA1 LYS 35 HA 0.15 0.13 0.77 -0.75 4.32 4.62 1sxtA1 LYS 35 HB2 -0.05 -0.05 0.03 -0.04 1.87 1.75 1sxtA1 LYS 35 HB3 0.08 -0.00 0.06 -0.04 1.79 1.89 1sxtA1 LYS 35 HG2 0.13 -0.01 -0.13 -0.04 1.46 1.41 1sxtA1 LYS 35 HG3 0.08 0.07 0.01 -0.04 1.46 1.58 1sxtA1 LYS 35 HD2 0.17 -0.04 -0.04 -0.04 1.69 1.74 1sxtA1 LYS 35 HD3 0.38 -0.08 -0.11 -0.04 1.68 1.84 1sxtA1 LYS 35 HE2 0.11 0.02 -0.02 -0.04 2.99 3.05 1sxtA1 LYS 35 HE3 0.19 -0.02 -0.13 -0.04 2.99 2.99 1sxtA1 ALA 36 H 0.18 0.58 0.20 -0.55 8.40 8.82 1sxtA1 ALA 36 HA 0.17 0.18 0.78 -0.75 4.34 4.71 1sxtA1 ALA 36 HB3 0.20 -0.02 -0.12 -0.04 1.41 1.44 1sxtA1 LYS 37 H -0.06 0.29 0.06 -0.55 8.42 8.16 1sxtA1 LYS 37 HA -0.11 0.42 0.86 -0.75 4.32 4.73 1sxtA1 LYS 37 HB2 -0.19 -0.01 0.06 -0.04 1.87 1.70 1sxtA1 LYS 37 HB3 -0.15 -0.02 -0.04 -0.04 1.79 1.54 1sxtA1 LYS 37 HG2 -0.48 -0.01 -0.00 -0.04 1.46 0.93 1sxtA1 LYS 37 HG3 -0.69 0.08 0.13 -0.04 1.46 0.95 1sxtA1 LYS 37 HD2 -2.19 -0.01 -0.12 -0.04 1.69 -0.67 1sxtA1 LYS 37 HD3 -0.48 -0.16 -0.57 -0.04 1.68 0.43 1sxtA1 LYS 37 HE2 -0.22 0.02 -0.07 -0.04 2.99 2.69 1sxtA1 LYS 37 HE3 -0.36 0.02 -0.04 -0.04 2.99 2.58 1sxtA1 THR 38 H -0.02 0.45 0.21 -0.55 8.28 8.37 1sxtA1 THR 38 HA -0.10 0.04 0.44 -0.75 4.39 4.01 1sxtA1 THR 38 HB -0.21 0.05 -0.10 -0.04 4.32 4.02 1sxtA1 THR 38 HG23 -0.36 0.10 0.15 -0.04 1.22 1.07 1sxtA1 GLU 39 H -0.05 0.17 0.14 -0.55 8.60 8.32 1sxtA1 GLU 39 HA 0.04 0.13 1.03 -0.75 4.29 4.73 1sxtA1 GLU 39 HB2 0.02 0.06 0.01 -0.04 2.09 2.14 1sxtA1 GLU 39 HB3 0.12 -0.02 0.10 -0.04 1.99 2.15 1sxtA1 GLU 39 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 1sxtA1 GLU 39 HG3 0.04 0.05 -0.00 -0.04 2.34 2.38 1sxtA1 ASN 40 H 0.04 0.08 0.13 -0.55 8.53 8.23 1sxtA1 ASN 40 HA -0.27 -0.01 0.30 -0.75 4.76 4.03 1sxtA1 ASN 40 HB2 -0.34 -0.09 -0.13 -0.04 2.88 2.29 1sxtA1 ASN 40 HB3 -0.15 0.11 0.03 -0.04 2.79 2.74 1sxtA1 ASN 40 HD21 -0.13 -0.02 0.02 -0.04 7.03 6.86 1sxtA1 ASN 40 HD22 -0.13 0.02 0.03 -0.04 7.74 7.62 1sxtA1 LYS 41 H 0.01 0.46 -0.07 -0.55 8.42 8.27 1sxtA1 LYS 41 HA 0.04 0.14 0.62 -0.75 4.32 4.37 1sxtA1 LYS 41 HB2 0.04 0.03 -0.11 -0.04 1.87 1.79 1sxtA1 LYS 41 HB3 0.23 -0.06 -0.17 -0.04 1.79 1.74 1sxtA1 LYS 41 HG2 -0.04 0.05 -0.12 -0.04 1.46 1.31 1sxtA1 LYS 41 HG3 0.06 -0.06 -0.12 -0.04 1.46 1.31 1sxtA1 LYS 41 HD2 0.28 -0.07 0.01 -0.04 1.69 1.88 1sxtA1 LYS 41 HD3 0.06 0.05 0.07 -0.04 1.68 1.82 1sxtA1 LYS 41 HE2 0.30 -0.12 -0.06 -0.04 2.99 3.07 1sxtA1 LYS 41 HE3 0.12 0.09 -0.03 -0.04 2.99 3.13 1sxtA1 GLU 42 H 0.13 0.27 0.16 -0.55 8.60 8.61 1sxtA1 GLU 42 HA 0.05 0.30 0.76 -0.75 4.29 4.65 1sxtA1 GLU 42 HB2 -0.00 0.03 -0.27 -0.04 2.09 1.81 1sxtA1 GLU 42 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.88 1sxtA1 GLU 42 HG2 -0.09 0.18 -0.29 -0.04 2.34 2.10 1sxtA1 GLU 42 HG3 -0.05 -0.02 -0.22 -0.04 2.34 2.02 1sxtA1 SER 43 H -0.15 0.33 0.15 -0.55 8.46 8.25 1sxtA1 SER 43 HA -0.19 0.13 0.87 -0.75 4.49 4.54 1sxtA1 SER 43 HB2 -1.07 0.04 -0.12 -0.04 3.95 2.76 1sxtA1 SER 43 HB3 -0.94 -0.01 -0.03 -0.04 3.93 2.91 1sxtA1 HIS 44 H -0.03 0.10 0.23 -0.55 8.41 8.16 1sxtA1 HIS 44 HA -0.04 0.17 0.84 -0.75 4.63 4.85 1sxtA1 HIS 44 HB2 -0.04 -0.03 0.11 -0.04 3.26 3.27 1sxtA1 HIS 44 HB3 -0.03 0.02 0.03 -0.04 3.20 3.18 1sxtA1 HIS 44 HD2 -0.02 0.00 -0.04 -0.04 6.97 6.87 1sxtA1 HIS 44 HE1 -0.00 0.06 0.01 -0.04 7.75 7.77 1sxtA1 ASP 45 H -0.04 -0.04 0.20 -0.55 8.40 7.97 1sxtA1 ASP 45 HA 0.02 0.04 0.55 -0.75 4.63 4.48 1sxtA1 ASP 45 HB2 -0.07 0.25 0.28 -0.04 2.71 3.13 1sxtA1 ASP 45 HB3 -0.01 0.04 0.03 -0.04 2.70 2.73 1sxtA1 GLN 46 H 0.03 0.15 0.28 -0.55 8.47 8.39 1sxtA1 GLN 46 HA 0.05 0.24 0.87 -0.75 4.36 4.76 1sxtA1 GLN 46 HB2 0.02 0.02 0.11 -0.04 2.15 2.26 1sxtA1 GLN 46 HB3 0.02 -0.10 -0.12 -0.04 2.02 1.78 1sxtA1 GLN 46 HG2 0.05 0.07 -0.07 -0.04 2.40 2.41 1sxtA1 GLN 46 HG3 0.03 0.08 -0.11 -0.04 2.39 2.35 1sxtA1 GLN 46 HE21 0.00 0.00 -0.07 -0.04 6.97 6.86 1sxtA1 GLN 46 HE22 -0.00 -0.09 -0.19 -0.04 7.69 7.36 1sxtA1 PHE 47 H 0.10 0.79 0.10 -0.55 8.34 8.77 1sxtA1 PHE 47 HA -0.03 0.08 0.71 -0.75 4.62 4.63 1sxtA1 PHE 47 HB2 -0.04 0.02 -0.14 -0.04 3.15 2.96 1sxtA1 PHE 47 HB3 -0.05 0.03 -0.17 -0.04 3.06 2.83 1sxtA1 PHE 47 HD2 -0.06 0.01 -0.03 -0.04 7.28 7.17 1sxtA1 PHE 47 HE2 -0.05 0.07 -0.01 -0.04 7.38 7.35 1sxtA1 PHE 47 HZ -0.04 0.04 -0.05 -0.04 7.32 7.23 1sxtA1 LEU 48 H -0.31 0.14 0.04 -0.55 8.37 7.69 1sxtA1 LEU 48 HA -0.29 -0.01 0.43 -0.75 4.35 3.72 1sxtA1 LEU 48 HB2 -0.92 0.10 -0.06 -0.04 1.64 0.72 1sxtA1 LEU 48 HB3 -0.43 0.04 0.03 -0.04 1.64 1.24 1sxtA1 LEU 48 HG -2.10 -0.06 -0.09 -0.04 1.64 -0.65 1sxtA1 LEU 48 HD13 -0.36 0.02 -0.03 -0.04 0.93 0.52 1sxtA1 LEU 48 HD23 -0.26 0.00 0.05 -0.04 0.89 0.64 1sxtA1 GLN 49 H -0.12 0.09 0.05 -0.55 8.47 7.95 1sxtA1 GLN 49 HA -0.03 0.00 0.39 -0.75 4.36 3.98 1sxtA1 GLN 49 HB2 -0.06 -0.06 -0.17 -0.04 2.15 1.82 1sxtA1 GLN 49 HB3 0.04 0.12 -0.08 -0.04 2.02 2.06 1sxtA1 GLN 49 HG2 0.05 0.03 0.01 -0.04 2.40 2.45 1sxtA1 GLN 49 HG3 0.07 -0.04 0.10 -0.04 2.39 2.47 1sxtA1 GLN 49 HE21 0.00 0.02 0.05 -0.04 6.97 7.00 1sxtA1 GLN 49 HE22 0.02 -0.03 0.08 -0.04 7.69 7.72 1sxtA1 HIS 50 H -0.29 0.68 0.16 -0.55 8.41 8.42 1sxtA1 HIS 50 HA 0.11 0.02 0.38 -0.75 4.63 4.39 1sxtA1 HIS 50 HB2 0.17 -0.09 -0.07 -0.04 3.26 3.23 1sxtA1 HIS 50 HB3 0.08 -0.02 -0.19 -0.04 3.20 3.02 1sxtA1 HIS 50 HD2 0.14 -0.19 0.14 -0.04 6.97 7.01 1sxtA1 HIS 50 HE1 0.03 -0.05 0.00 -0.04 7.75 7.69 1sxtA1 THR 51 H 0.03 0.23 0.07 -0.55 8.28 8.06 1sxtA1 THR 51 HA 0.21 0.23 0.92 -0.75 4.39 4.99 1sxtA1 THR 51 HB 0.05 0.07 -0.09 -0.04 4.32 4.30 1sxtA1 THR 51 HG23 -0.05 0.04 -0.10 -0.04 1.22 1.06 1sxtA1 ILE 52 H 0.17 0.55 0.26 -0.55 8.25 8.69 1sxtA1 ILE 52 HA 0.06 0.20 0.94 -0.75 4.18 4.62 1sxtA1 ILE 52 HB 0.27 -0.05 0.03 -0.04 1.89 2.10 1sxtA1 ILE 52 HG12 0.10 0.07 -0.10 -0.04 1.49 1.51 1sxtA1 ILE 52 HG13 0.43 -0.09 -0.17 -0.04 1.21 1.33 1sxtA1 ILE 52 HG23 -0.43 0.04 -0.22 -0.04 0.93 0.27 1sxtA1 ILE 52 HD13 0.17 0.02 -0.12 -0.04 0.88 0.90 1sxtA1 LEU 53 H -0.08 0.69 0.02 -0.55 8.37 8.46 1sxtA1 LEU 53 HA -0.01 0.24 0.95 -0.75 4.35 4.78 1sxtA1 LEU 53 HB2 -0.01 -0.00 -0.25 -0.04 1.64 1.34 1sxtA1 LEU 53 HB3 -0.02 -0.04 -0.08 -0.04 1.64 1.45 1sxtA1 LEU 53 HG -0.06 0.08 -0.14 -0.04 1.64 1.48 1sxtA1 LEU 53 HD13 -0.16 -0.01 -0.10 -0.04 0.93 0.62 1sxtA1 LEU 53 HD23 -0.02 -0.03 -0.21 -0.04 0.89 0.59 1sxtA1 PHE 54 H 0.15 0.69 0.18 -0.55 8.34 8.80 1sxtA1 PHE 54 HA -0.01 0.13 0.87 -0.75 4.62 4.85 1sxtA1 PHE 54 HB2 -0.19 -0.08 0.15 -0.04 3.15 2.99 1sxtA1 PHE 54 HB3 0.04 0.12 -0.03 -0.04 3.06 3.16 1sxtA1 PHE 54 HD2 -0.06 0.05 -0.21 -0.04 7.28 7.02 1sxtA1 PHE 54 HE2 0.00 -0.02 -0.28 -0.04 7.38 7.05 1sxtA1 PHE 54 HZ 0.02 0.02 -0.21 -0.04 7.32 7.11 1sxtA1 LYS 55 H 0.03 0.16 0.03 -0.55 8.42 8.08 1sxtA1 LYS 55 HA 0.05 -0.04 0.49 -0.75 4.32 4.06 1sxtA1 LYS 55 HB2 0.03 0.02 0.10 -0.04 1.87 1.99 1sxtA1 LYS 55 HB3 0.03 0.06 -0.03 -0.04 1.79 1.82 1sxtA1 LYS 55 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1sxtA1 LYS 55 HG3 0.01 -0.02 0.02 -0.04 1.46 1.42 1sxtA1 LYS 55 HD2 0.01 0.00 0.02 -0.04 1.69 1.69 1sxtA1 LYS 55 HD3 0.02 0.04 -0.00 -0.04 1.68 1.69 1sxtA1 LYS 55 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1sxtA1 LYS 55 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 1sxtA1 GLY 56 H 0.07 0.00 0.00 -0.55 8.43 7.97 1sxtA1 GLY 56 HA2 0.09 0.10 0.33 -0.51 4.01 4.02 1sxtA1 GLY 56 HA3 0.05 -0.01 0.27 -0.51 4.01 3.81 1sxtA1 PHE 57 H 0.14 0.22 0.02 -0.55 8.34 8.17 1sxtA1 PHE 57 HA -0.16 0.06 0.39 -0.75 4.62 4.16 1sxtA1 PHE 57 HB2 -0.24 -0.02 -0.00 -0.04 3.15 2.84 1sxtA1 PHE 57 HB3 -0.68 -0.01 -0.14 -0.04 3.06 2.19 1sxtA1 PHE 57 HD2 -1.24 0.02 -0.20 -0.04 7.28 5.81 1sxtA1 PHE 57 HE2 -0.50 -0.03 -0.21 -0.04 7.38 6.60 1sxtA1 PHE 57 HZ -0.32 -0.02 -0.38 -0.04 7.32 6.55 1sxtA1 PHE 58 H 0.09 0.30 -0.10 -0.55 8.34 8.07 1sxtA1 PHE 58 HA -0.19 -0.01 0.54 -0.75 4.62 4.21 1sxtA1 PHE 58 HB2 0.03 0.28 0.23 -0.04 3.15 3.65 1sxtA1 PHE 58 HB3 -0.01 -0.18 -0.00 -0.04 3.06 2.82 1sxtA1 PHE 58 HD2 0.02 -0.01 -0.40 -0.04 7.28 6.86 1sxtA1 PHE 58 HE2 -0.28 0.04 -0.24 -0.04 7.38 6.86 1sxtA1 PHE 58 HZ -0.90 -0.06 -0.20 -0.04 7.32 6.12 1sxtA1 THR 59 H -0.04 0.10 0.17 -0.55 8.28 7.96 1sxtA1 THR 59 HA 0.01 0.22 0.73 -0.75 4.39 4.59 1sxtA1 THR 59 HB -0.01 -0.03 0.14 -0.04 4.32 4.38 1sxtA1 THR 59 HG23 -0.07 0.04 -0.05 -0.04 1.22 1.10 1sxtA1 ASP 60 H 0.09 -0.05 -0.15 -0.55 8.40 7.73 1sxtA1 ASP 60 HA 0.15 0.19 0.70 -0.75 4.63 4.91 1sxtA1 ASP 60 HB2 0.06 -0.17 0.16 -0.04 2.71 2.72 1sxtA1 ASP 60 HB3 0.04 0.05 0.07 -0.04 2.70 2.82 1sxtA1 HIS 61 H 0.14 0.11 -0.01 -0.55 8.41 8.10 1sxtA1 HIS 61 HA -0.01 0.27 0.74 -0.75 4.63 4.87 1sxtA1 HIS 61 HB2 -0.04 -0.05 0.10 -0.04 3.26 3.23 1sxtA1 HIS 61 HB3 -0.04 0.00 0.13 -0.04 3.20 3.26 1sxtA1 HIS 61 HD2 -0.01 -0.04 -0.02 -0.04 6.97 6.85 1sxtA1 HIS 61 HE1 -0.01 0.04 -0.07 -0.04 7.75 7.67 1sxtA1 SER 62 H -0.02 0.19 -0.26 -0.55 8.46 7.83 1sxtA1 SER 62 HA -0.17 0.21 0.89 -0.75 4.49 4.67 1sxtA1 SER 62 HB2 -0.21 -0.04 0.09 -0.04 3.95 3.74 1sxtA1 SER 62 HB3 -0.09 -0.03 -0.06 -0.04 3.93 3.70 1sxtA1 TRP 63 H -0.33 0.10 0.10 -0.55 7.97 7.29 1sxtA1 TRP 63 HA -0.25 0.05 0.30 -0.75 4.62 3.97 1sxtA1 TRP 63 HB2 -0.99 -0.11 0.07 -0.04 3.23 2.16 1sxtA1 TRP 63 HB3 -1.08 0.07 -0.15 -0.04 3.23 2.03 1sxtA1 TRP 63 HD1 -0.19 0.04 0.06 -0.04 7.22 7.09 1sxtA1 TRP 63 HE1 -0.10 0.00 0.02 -0.04 10.20 10.09 1sxtA1 TRP 63 HE3 -0.35 -0.02 -0.01 -0.04 7.59 7.17 1sxtA1 TRP 63 HZ2 -0.06 0.01 0.01 -0.04 7.44 7.36 1sxtA1 TRP 63 HZ3 0.02 0.00 0.01 -0.04 7.13 7.12 1sxtA1 TRP 63 HH2 -0.03 0.01 0.01 -0.04 7.19 7.13 1sxtA1 TYR 64 H -0.28 -0.05 -0.30 -0.55 8.29 7.12 1sxtA1 TYR 64 HA 0.02 0.20 0.93 -0.75 4.56 4.95 1sxtA1 TYR 64 HB2 -0.95 -0.05 -0.11 -0.04 3.06 1.91 1sxtA1 TYR 64 HB3 0.02 0.10 -0.17 -0.04 2.98 2.90 1sxtA1 TYR 64 HD2 -0.05 0.05 -0.34 -0.04 7.15 6.77 1sxtA1 TYR 64 HE2 0.14 0.03 -0.11 -0.04 6.85 6.86 1sxtA1 ASN 65 H 0.22 0.52 0.40 -0.55 8.53 9.13 1sxtA1 ASN 65 HA 0.26 0.23 0.88 -0.75 4.76 5.38 1sxtA1 ASN 65 HB2 0.10 -0.06 0.23 -0.04 2.88 3.11 1sxtA1 ASN 65 HB3 0.09 -0.09 0.07 -0.04 2.79 2.82 1sxtA1 ASN 65 HD21 0.01 0.02 -0.12 -0.04 7.03 6.89 1sxtA1 ASN 65 HD22 0.07 0.09 -0.13 -0.04 7.74 7.73 1sxtA1 ASP 66 H 0.15 0.39 0.32 -0.55 8.40 8.72 1sxtA1 ASP 66 HA 0.11 0.18 0.99 -0.75 4.63 5.15 1sxtA1 ASP 66 HB2 0.01 -0.01 0.05 -0.04 2.71 2.71 1sxtA1 ASP 66 HB3 0.01 0.05 0.01 -0.04 2.70 2.73 1sxtA1 LEU 67 H -0.00 0.53 0.28 -0.55 8.37 8.63 1sxtA1 LEU 67 HA -0.15 0.18 0.71 -0.75 4.35 4.34 1sxtA1 LEU 67 HB2 -0.71 0.02 -0.16 -0.04 1.64 0.75 1sxtA1 LEU 67 HB3 -0.60 -0.01 0.02 -0.04 1.64 1.01 1sxtA1 LEU 67 HG -0.47 -0.01 -0.40 -0.04 1.64 0.72 1sxtA1 LEU 67 HD13 -0.36 0.01 -0.35 -0.04 0.93 0.19 1sxtA1 LEU 67 HD23 -1.61 0.01 -0.24 -0.04 0.89 -1.00 1sxtA1 LEU 68 H -0.24 0.49 0.17 -0.55 8.37 8.25 1sxtA1 LEU 68 HA -0.09 0.23 1.04 -0.75 4.35 4.77 1sxtA1 LEU 68 HB2 -0.21 -0.02 -0.12 -0.04 1.64 1.24 1sxtA1 LEU 68 HB3 -0.23 -0.03 0.12 -0.04 1.64 1.47 1sxtA1 LEU 68 HG -0.07 0.06 -0.17 -0.04 1.64 1.42 1sxtA1 LEU 68 HD13 -0.26 -0.01 -0.11 -0.04 0.93 0.51 1sxtA1 LEU 68 HD23 -0.39 -0.02 -0.14 -0.04 0.89 0.30 1sxtA1 VAL 69 H -0.03 0.36 0.09 -0.55 8.24 8.11 1sxtA1 VAL 69 HA -0.31 0.24 0.71 -0.75 4.13 4.02 1sxtA1 VAL 69 HB -0.03 -0.08 0.08 -0.04 2.12 2.05 1sxtA1 VAL 69 HG13 -0.57 0.02 -0.22 -0.04 0.97 0.15 1sxtA1 VAL 69 HG23 -0.21 -0.01 -0.21 -0.04 0.95 0.48 1sxtA1 ASP 70 H -0.36 0.63 0.50 -0.55 8.40 8.62 1sxtA1 ASP 70 HA -0.06 0.15 0.92 -0.75 4.63 4.89 1sxtA1 ASP 70 HB2 -0.18 0.02 0.09 -0.04 2.71 2.60 1sxtA1 ASP 70 HB3 -0.24 -0.07 0.17 -0.04 2.70 2.53 1sxtA1 PHE 71 H 0.38 0.63 0.42 -0.55 8.34 9.21 1sxtA1 PHE 71 HA 0.19 0.25 1.00 -0.75 4.62 5.30 1sxtA1 PHE 71 HB2 0.15 0.01 0.00 -0.04 3.15 3.27 1sxtA1 PHE 71 HB3 0.14 -0.06 0.17 -0.04 3.06 3.27 1sxtA1 PHE 71 HD2 0.15 0.07 -0.10 -0.04 7.28 7.36 1sxtA1 PHE 71 HE2 0.07 -0.07 -0.12 -0.04 7.38 7.23 1sxtA1 PHE 71 HZ 0.10 0.01 -0.16 -0.04 7.32 7.23 1sxtA1 ASP 72 H 0.23 0.30 0.26 -0.55 8.40 8.65 1sxtA1 ASP 72 HA -0.04 0.09 0.44 -0.75 4.63 4.37 1sxtA1 ASP 72 HB2 0.08 -0.03 0.19 -0.04 2.71 2.91 1sxtA1 ASP 72 HB3 0.01 -0.01 0.00 -0.04 2.70 2.66 1sxtA1 SER 73 H 0.12 0.10 0.02 -0.55 8.46 8.16 1sxtA1 SER 73 HA 0.04 0.30 0.81 -0.75 4.49 4.90 1sxtA1 SER 73 HB2 0.02 0.04 0.14 -0.04 3.95 4.11 1sxtA1 SER 73 HB3 0.01 0.12 -0.29 -0.04 3.93 3.73 1sxtA1 LYS 74 H 0.07 0.27 0.21 -0.55 8.42 8.41 1sxtA1 LYS 74 HA 0.07 0.05 0.32 -0.75 4.32 4.01 1sxtA1 LYS 74 HB2 0.06 0.30 0.25 -0.04 1.87 2.45 1sxtA1 LYS 74 HB3 0.03 -0.02 0.09 -0.04 1.79 1.84 1sxtA1 LYS 74 HG2 0.01 -0.02 0.09 -0.04 1.46 1.49 1sxtA1 LYS 74 HG3 0.03 -0.01 0.07 -0.04 1.46 1.50 1sxtA1 LYS 74 HD2 0.02 0.00 0.05 -0.04 1.69 1.72 1sxtA1 LYS 74 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1sxtA1 LYS 74 HE2 0.02 0.04 0.03 -0.04 2.99 3.04 1sxtA1 LYS 74 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1sxtA1 ASP 75 H 0.01 0.01 -0.53 -0.55 8.40 7.33 1sxtA1 ASP 75 HA -0.04 0.15 0.55 -0.75 4.63 4.54 1sxtA1 ASP 75 HB2 -0.01 -0.08 0.08 -0.04 2.71 2.65 1sxtA1 ASP 75 HB3 -0.04 0.08 -0.03 -0.04 2.70 2.67 1sxtA1 ILE 76 H -0.04 0.11 -0.02 -0.55 8.25 7.75 1sxtA1 ILE 76 HA -0.19 0.10 0.30 -0.75 4.18 3.64 1sxtA1 ILE 76 HB -0.21 0.05 0.09 -0.04 1.89 1.77 1sxtA1 ILE 76 HG12 -0.00 0.06 0.05 -0.04 1.49 1.56 1sxtA1 ILE 76 HG13 0.01 -0.12 0.13 -0.04 1.21 1.20 1sxtA1 ILE 76 HG23 -0.11 0.01 -0.07 -0.04 0.93 0.72 1sxtA1 ILE 76 HD13 0.15 -0.01 0.04 -0.04 0.88 1.02 1sxtA1 VAL 77 H -0.11 0.32 -0.19 -0.55 8.24 7.71 1sxtA1 VAL 77 HA -0.23 0.04 0.29 -0.75 4.13 3.48 1sxtA1 VAL 77 HB 0.03 0.00 0.02 -0.04 2.12 2.13 1sxtA1 VAL 77 HG13 0.06 0.01 -0.29 -0.04 0.97 0.71 1sxtA1 VAL 77 HG23 0.25 -0.00 -0.27 -0.04 0.95 0.89 1sxtA1 ASP 78 H -0.08 0.46 -0.35 -0.55 8.40 7.90 1sxtA1 ASP 78 HA -0.04 0.06 0.48 -0.75 4.63 4.37 1sxtA1 ASP 78 HB2 -0.05 0.14 0.16 -0.04 2.71 2.91 1sxtA1 ASP 78 HB3 -0.05 -0.03 0.11 -0.04 2.70 2.70 1sxtA1 LYS 79 H -0.25 0.27 -0.68 -0.55 8.42 7.21 1sxtA1 LYS 79 HA -0.23 0.08 0.54 -0.75 4.32 3.95 1sxtA1 LYS 79 HB2 -0.34 0.00 0.05 -0.04 1.87 1.54 1sxtA1 LYS 79 HB3 -0.95 0.13 0.07 -0.04 1.79 0.99 1sxtA1 LYS 79 HG2 -0.55 -0.01 0.02 -0.04 1.46 0.89 1sxtA1 LYS 79 HG3 -0.27 -0.02 0.04 -0.04 1.46 1.16 1sxtA1 LYS 79 HD2 -0.27 -0.04 -0.02 -0.04 1.69 1.32 1sxtA1 LYS 79 HD3 -0.72 0.00 -0.06 -0.04 1.68 0.86 1sxtA1 LYS 79 HE2 -0.15 -0.01 -0.02 -0.04 2.99 2.77 1sxtA1 LYS 79 HE3 -0.12 -0.01 -0.01 -0.04 2.99 2.81 1sxtA1 TYR 80 H -0.15 0.21 -0.23 -0.55 8.29 7.56 1sxtA1 TYR 80 HA -0.01 0.16 0.83 -0.75 4.56 4.79 1sxtA1 TYR 80 HB2 -0.06 0.02 -0.03 -0.04 3.06 2.95 1sxtA1 TYR 80 HB3 0.07 -0.06 -0.11 -0.04 2.98 2.84 1sxtA1 TYR 80 HD2 -0.21 0.02 -0.19 -0.04 7.15 6.73 1sxtA1 TYR 80 HE2 -0.06 -0.08 -0.15 -0.04 6.85 6.51 1sxtA1 LYS 81 H 0.02 0.56 0.15 -0.55 8.42 8.60 1sxtA1 LYS 81 HA -0.02 0.03 0.45 -0.75 4.32 4.03 1sxtA1 LYS 81 HB2 0.02 -0.04 0.05 -0.04 1.87 1.86 1sxtA1 LYS 81 HB3 0.00 -0.01 0.12 -0.04 1.79 1.87 1sxtA1 LYS 81 HG2 0.03 -0.03 -0.16 -0.04 1.46 1.26 1sxtA1 LYS 81 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.40 1sxtA1 LYS 81 HD2 0.02 -0.03 -0.15 -0.04 1.69 1.49 1sxtA1 LYS 81 HD3 0.02 -0.06 -0.10 -0.04 1.68 1.51 1sxtA1 LYS 81 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.92 1sxtA1 LYS 81 HE3 0.06 0.07 0.03 -0.04 2.99 3.11 1sxtA1 GLY 82 H -0.16 0.55 0.41 -0.55 8.43 8.68 1sxtA1 GLY 82 HA2 -0.49 -0.09 0.28 -0.51 4.01 3.19 1sxtA1 GLY 82 HA3 -0.06 0.07 0.53 -0.51 4.01 4.04 1sxtA1 LYS 83 H 0.00 0.70 -0.12 -0.55 8.42 8.45 1sxtA1 LYS 83 HA 0.02 0.10 0.76 -0.75 4.32 4.44 1sxtA1 LYS 83 HB2 0.12 0.09 0.03 -0.04 1.87 2.07 1sxtA1 LYS 83 HB3 0.09 -0.11 0.07 -0.04 1.79 1.79 1sxtA1 LYS 83 HG2 0.01 0.06 -0.41 -0.04 1.46 1.07 1sxtA1 LYS 83 HG3 0.01 0.25 -0.08 -0.04 1.46 1.59 1sxtA1 LYS 83 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 1sxtA1 LYS 83 HD3 0.03 -0.09 0.02 -0.04 1.68 1.60 1sxtA1 LYS 83 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1sxtA1 LYS 83 HE3 0.01 0.05 -0.23 -0.04 2.99 2.78 1sxtA1 LYS 84 H 0.06 0.09 0.18 -0.55 8.42 8.20 1sxtA1 LYS 84 HA 0.03 0.34 0.68 -0.75 4.32 4.62 1sxtA1 LYS 84 HB2 0.08 -0.12 0.27 -0.04 1.87 2.06 1sxtA1 LYS 84 HB3 -0.03 -0.06 0.06 -0.04 1.79 1.72 1sxtA1 LYS 84 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 1sxtA1 LYS 84 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.39 1sxtA1 LYS 84 HD2 -0.13 -0.03 -0.05 -0.04 1.69 1.44 1sxtA1 LYS 84 HD3 -0.03 0.17 -0.24 -0.04 1.68 1.55 1sxtA1 LYS 84 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.83 1sxtA1 LYS 84 HE3 -0.04 -0.06 -0.02 -0.04 2.99 2.84 1sxtA1 VAL 85 H 0.10 0.80 0.33 -0.55 8.24 8.92 1sxtA1 VAL 85 HA 0.14 0.11 1.12 -0.75 4.13 4.74 1sxtA1 VAL 85 HB 0.03 -0.02 0.10 -0.04 2.12 2.19 1sxtA1 VAL 85 HG13 0.19 0.00 -0.23 -0.04 0.97 0.89 1sxtA1 VAL 85 HG23 0.24 0.01 -0.18 -0.04 0.95 0.98 1sxtA1 ASP 86 H 0.05 0.52 0.28 -0.55 8.40 8.70 1sxtA1 ASP 86 HA 0.06 0.19 0.96 -0.75 4.63 5.08 1sxtA1 ASP 86 HB2 0.07 -0.02 -0.01 -0.04 2.71 2.72 1sxtA1 ASP 86 HB3 0.08 0.06 -0.00 -0.04 2.70 2.80 1sxtA1 LEU 87 H 0.02 0.63 0.31 -0.55 8.37 8.78 1sxtA1 LEU 87 HA -0.02 0.32 0.98 -0.75 4.35 4.87 1sxtA1 LEU 87 HB2 0.09 -0.06 -0.12 -0.04 1.64 1.50 1sxtA1 LEU 87 HB3 -0.09 0.02 -0.14 -0.04 1.64 1.39 1sxtA1 LEU 87 HG -0.15 -0.01 -0.22 -0.04 1.64 1.22 1sxtA1 LEU 87 HD13 -0.58 -0.00 -0.24 -0.04 0.93 0.06 1sxtA1 LEU 87 HD23 -0.12 -0.01 -0.34 -0.04 0.89 0.38 1sxtA1 TYR 88 H 0.08 0.30 0.07 -0.55 8.29 8.19 1sxtA1 TYR 88 HA 0.02 0.21 0.61 -0.75 4.56 4.64 1sxtA1 TYR 88 HB2 0.00 0.05 -0.11 -0.04 3.06 2.96 1sxtA1 TYR 88 HB3 -0.01 -0.10 0.08 -0.04 2.98 2.91 1sxtA1 TYR 88 HD2 0.01 0.03 -0.28 -0.04 7.15 6.87 1sxtA1 TYR 88 HE2 0.03 0.02 -0.05 -0.04 6.85 6.80 1sxtA1 GLY 89 H 0.17 0.32 0.18 -0.55 8.43 8.55 1sxtA1 GLY 89 HA2 0.14 0.04 0.27 -0.51 4.01 3.96 1sxtA1 GLY 89 HA3 0.07 0.10 0.42 -0.51 4.01 4.10 1sxtA1 ALA 90 H 0.07 0.18 0.15 -0.55 8.40 8.26 1sxtA1 ALA 90 HA 0.09 0.21 0.89 -0.75 4.34 4.78 1sxtA1 ALA 90 HB3 0.04 0.02 0.03 -0.04 1.41 1.45 1sxtA1 TYR 91 H 0.01 0.29 0.15 -0.55 8.29 8.20 1sxtA1 TYR 91 HA -0.08 0.46 1.07 -0.75 4.56 5.26 1sxtA1 TYR 91 HB2 -0.13 -0.06 -0.07 -0.04 3.06 2.76 1sxtA1 TYR 91 HB3 -0.03 -0.05 -0.21 -0.04 2.98 2.64 1sxtA1 TYR 91 HD2 -0.03 -0.06 -0.22 -0.04 7.15 6.80 1sxtA1 TYR 91 HE2 0.28 0.02 -0.23 -0.04 6.85 6.88 1sxtA1 TYR 92 H -0.38 0.52 0.36 -0.55 8.29 8.23 1sxtA1 TYR 92 HA -0.11 0.19 0.86 -0.75 4.56 4.74 1sxtA1 TYR 92 HB2 0.01 -0.18 0.08 -0.04 3.06 2.94 1sxtA1 TYR 92 HB3 -0.01 0.07 -0.16 -0.04 2.98 2.84 1sxtA1 TYR 92 HD2 0.01 0.01 -0.41 -0.04 7.15 6.72 1sxtA1 TYR 92 HE2 -0.01 0.03 -0.35 -0.04 6.85 6.48 1sxtA1 GLY 93 H 0.12 0.07 0.19 -0.55 8.43 8.27 1sxtA1 GLY 93 HA2 -0.22 0.29 0.94 -0.51 4.01 4.51 1sxtA1 GLY 93 HA3 0.04 0.06 0.32 -0.51 4.01 3.93 1sxtA1 TYR 94 H 0.24 -0.03 0.12 -0.55 8.29 8.07 1sxtA1 TYR 94 HA -0.04 0.11 0.48 -0.75 4.56 4.35 1sxtA1 TYR 94 HB2 -0.07 0.03 0.13 -0.04 3.06 3.11 1sxtA1 TYR 94 HB3 -0.07 -0.10 0.10 -0.04 2.98 2.87 1sxtA1 TYR 94 HD2 -0.19 -0.06 -0.03 -0.04 7.15 6.83 1sxtA1 TYR 94 HE2 -0.60 0.01 -0.02 -0.04 6.85 6.20 1sxtA1 GLN 95 H -0.35 0.21 0.19 -0.55 8.47 7.97 1sxtA1 GLN 95 HA -0.24 0.07 0.24 -0.75 4.36 3.68 1sxtA1 GLN 95 HB2 -0.21 0.09 0.00 -0.04 2.15 1.98 1sxtA1 GLN 95 HB3 -0.13 0.02 0.21 -0.04 2.02 2.08 1sxtA1 GLN 95 HG2 -0.35 0.06 0.03 -0.04 2.40 2.10 1sxtA1 GLN 95 HG3 -1.15 -0.04 -0.05 -0.04 2.39 1.11 1sxtA1 GLN 95 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.92 1sxtA1 GLN 95 HE22 -0.21 0.06 -0.02 -0.04 7.69 7.48 1sxtA1 CYS 96 H 0.01 0.33 -0.49 -0.55 8.50 7.81 1sxtA1 CYS 96 HA 0.10 0.03 0.23 -0.75 4.58 4.19 1sxtA1 CYS 96 HB2 -0.15 -0.04 -0.20 -0.04 2.97 2.53 1sxtA1 CYS 96 HB3 -0.08 0.16 0.13 -0.04 2.97 3.15 1sxtA1 ALA 97 H 0.03 0.36 0.18 -0.55 8.40 8.43 1sxtA1 ALA 97 HA -0.02 0.01 0.34 -0.75 4.34 3.92 1sxtA1 ALA 97 HB3 0.04 -0.00 0.10 -0.04 1.41 1.51 1sxtA1 GLY 98 H -0.08 0.38 0.22 -0.55 8.43 8.40 1sxtA1 GLY 98 HA2 -0.28 0.02 0.44 -0.51 4.01 3.68 1sxtA1 GLY 98 HA3 -0.33 0.03 0.11 -0.51 4.01 3.32 1sxtA1 GLY 99 H -0.65 0.10 0.05 -0.55 8.43 7.39 1sxtA1 GLY 99 HA2 -0.11 0.02 0.30 -0.51 4.01 3.71 1sxtA1 GLY 99 HA3 -0.23 -0.04 0.31 -0.51 4.01 3.54 1sxtA1 THR 100 H -0.11 0.04 -0.01 -0.55 8.28 7.65 1sxtA1 THR 100 HA -0.03 0.18 0.77 -0.75 4.39 4.56 1sxtA1 THR 100 HB -0.01 -0.07 0.04 -0.04 4.32 4.23 1sxtA1 THR 100 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 1sxtA1 PRO 101 HA -0.03 0.10 0.30 -0.51 4.44 4.30 1sxtA1 PRO 101 HB2 -0.01 -0.11 0.13 -0.04 2.28 2.26 1sxtA1 PRO 101 HB3 -0.01 0.06 0.15 -0.04 2.02 2.17 1sxtA1 PRO 101 HG2 -0.01 0.02 0.05 -0.04 2.03 2.06 1sxtA1 PRO 101 HG3 -0.01 0.06 0.12 -0.04 2.03 2.16 1sxtA1 PRO 101 HD2 -0.02 0.01 0.37 -0.04 3.68 3.99 1sxtA1 PRO 101 HD3 -0.02 0.31 0.35 -0.04 3.65 4.25 1sxtA1 ASN 102 H -0.01 0.15 0.06 -0.55 8.53 8.18 1sxtA1 ASN 102 HA -0.01 0.17 0.75 -0.75 4.76 4.92 1sxtA1 ASN 102 HB2 -0.04 -0.02 0.12 -0.04 2.88 2.89 1sxtA1 ASN 102 HB3 -0.03 0.00 0.17 -0.04 2.79 2.90 1sxtA1 ASN 102 HD21 -0.34 -0.05 0.03 -0.04 7.03 6.63 1sxtA1 ASN 102 HD22 -0.11 0.01 0.06 -0.04 7.74 7.66 1sxtA1 LYS 103 H 0.03 0.43 -0.56 -0.55 8.42 7.76 1sxtA1 LYS 103 HA 0.13 0.30 0.84 -0.75 4.32 4.84 1sxtA1 LYS 103 HB2 0.03 0.03 -0.17 -0.04 1.87 1.71 1sxtA1 LYS 103 HB3 0.06 -0.13 0.13 -0.04 1.79 1.81 1sxtA1 LYS 103 HG2 0.02 -0.17 -0.54 -0.04 1.46 0.73 1sxtA1 LYS 103 HG3 0.02 -0.04 -0.12 -0.04 1.46 1.28 1sxtA1 LYS 103 HD2 0.04 -0.06 0.05 -0.04 1.69 1.68 1sxtA1 LYS 103 HD3 0.05 0.36 0.23 -0.04 1.68 2.28 1sxtA1 LYS 103 HE2 0.03 0.03 0.01 -0.04 2.99 3.01 1sxtA1 LYS 103 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1sxtA1 THR 104 H 0.02 0.37 0.17 -0.55 8.28 8.29 1sxtA1 THR 104 HA 0.03 0.16 1.04 -0.75 4.39 4.87 1sxtA1 THR 104 HB -0.11 0.15 -0.02 -0.04 4.32 4.31 1sxtA1 THR 104 HG23 -0.16 -0.01 -0.30 -0.04 1.22 0.71 1sxtA1 ALA 105 H -0.04 0.55 0.22 -0.55 8.40 8.58 1sxtA1 ALA 105 HA -0.50 0.20 0.76 -0.75 4.34 4.05 1sxtA1 ALA 105 HB3 -0.35 -0.03 -0.06 -0.04 1.41 0.93 1sxtA1 CYS 106 H -0.47 0.43 0.32 -0.55 8.50 8.23 1sxtA1 CYS 106 HA -0.39 0.14 1.13 -0.75 4.58 4.71 1sxtA1 CYS 106 HB2 -1.76 -0.06 -0.07 -0.04 2.97 1.04 1sxtA1 CYS 106 HB3 -0.78 0.08 -0.12 -0.04 2.97 2.10 1sxtA1 MET 107 H -0.38 0.72 0.32 -0.55 8.47 8.58 1sxtA1 MET 107 HA -0.08 0.22 0.80 -0.75 4.52 4.71 1sxtA1 MET 107 HB2 -0.13 -0.04 -0.39 -0.04 2.15 1.55 1sxtA1 MET 107 HB3 -0.25 -0.06 -0.20 -0.04 2.03 1.47 1sxtA1 MET 107 HG2 -0.09 0.22 -0.37 -0.04 2.63 2.35 1sxtA1 MET 107 HG3 0.01 0.02 -0.02 -0.04 2.56 2.53 1sxtA1 MET 107 HE3 -0.31 0.01 -0.23 -0.04 2.10 1.53 1sxtA1 TYR 108 H 0.17 0.24 0.14 -0.55 8.29 8.29 1sxtA1 TYR 108 HA -0.09 0.21 0.99 -0.75 4.56 4.91 1sxtA1 TYR 108 HB2 0.15 0.01 0.08 -0.04 3.06 3.26 1sxtA1 TYR 108 HB3 0.09 -0.06 -0.23 -0.04 2.98 2.74 1sxtA1 TYR 108 HD2 0.13 0.02 -0.16 -0.04 7.15 7.10 1sxtA1 TYR 108 HE2 0.12 0.02 -0.14 -0.04 6.85 6.81 1sxtA1 GLY 109 H -0.26 0.60 0.19 -0.55 8.43 8.42 1sxtA1 GLY 109 HA2 0.18 0.03 0.33 -0.51 4.01 4.04 1sxtA1 GLY 109 HA3 0.18 0.00 0.40 -0.51 4.01 4.08 1sxtA1 GLY 110 H 0.08 0.08 0.20 -0.55 8.43 8.24 1sxtA1 GLY 110 HA2 -0.00 -0.05 0.42 -0.51 4.01 3.87 1sxtA1 GLY 110 HA3 -0.00 0.14 0.55 -0.51 4.01 4.19 1sxtA1 VAL 111 H 0.05 -0.06 -0.59 -0.55 8.24 7.09 1sxtA1 VAL 111 HA -0.09 0.25 0.58 -0.75 4.13 4.11 1sxtA1 VAL 111 HB -0.40 -0.04 -0.08 -0.04 2.12 1.56 1sxtA1 VAL 111 HG13 -0.19 0.02 -0.15 -0.04 0.97 0.61 1sxtA1 VAL 111 HG23 0.19 -0.01 -0.21 -0.04 0.95 0.87 1sxtA1 THR 112 H -0.08 0.49 0.40 -0.55 8.28 8.55 1sxtA1 THR 112 HA -0.01 0.15 0.83 -0.75 4.39 4.62 1sxtA1 THR 112 HB 0.04 -0.08 -0.03 -0.04 4.32 4.21 1sxtA1 THR 112 HG23 0.04 0.01 0.09 -0.04 1.22 1.32 1sxtA1 LEU 113 H 0.15 0.17 0.16 -0.55 8.37 8.29 1sxtA1 LEU 113 HA 0.19 0.17 0.83 -0.75 4.35 4.79 1sxtA1 LEU 113 HB2 0.14 -0.03 0.16 -0.04 1.64 1.87 1sxtA1 LEU 113 HB3 0.11 0.01 0.06 -0.04 1.64 1.78 1sxtA1 LEU 113 HG 0.48 -0.06 -0.08 -0.04 1.64 1.93 1sxtA1 LEU 113 HD13 0.02 0.02 0.02 -0.04 0.93 0.94 1sxtA1 LEU 113 HD23 0.20 0.06 0.03 -0.04 0.89 1.14 1sxtA1 HIS 114 H 0.20 0.74 0.40 -0.55 8.41 9.19 1sxtA1 HIS 114 HA 0.04 0.02 0.45 -0.75 4.63 4.39 1sxtA1 HIS 114 HB2 0.04 -0.04 -0.25 -0.04 3.26 2.97 1sxtA1 HIS 114 HB3 0.04 0.06 0.14 -0.04 3.20 3.40 1sxtA1 HIS 114 HD2 0.02 -0.02 -0.09 -0.04 6.97 6.84 1sxtA1 HIS 114 HE1 0.01 0.02 -0.03 -0.04 7.75 7.70 1sxtA1 ASP 115 H 0.13 0.12 0.10 -0.55 8.40 8.21 1sxtA1 ASP 115 HA -0.11 0.02 0.51 -0.75 4.63 4.29 1sxtA1 ASP 115 HB2 0.05 0.03 0.11 -0.04 2.71 2.86 1sxtA1 ASP 115 HB3 0.04 0.03 0.10 -0.04 2.70 2.82 1sxtA1 ASN 116 H -0.06 0.13 0.18 -0.55 8.53 8.24 1sxtA1 ASN 116 HA -0.03 0.04 0.36 -0.75 4.76 4.38 1sxtA1 ASN 116 HB2 -0.01 0.00 0.10 -0.04 2.88 2.94 1sxtA1 ASN 116 HB3 -0.00 -0.07 -0.17 -0.04 2.79 2.51 1sxtA1 ASN 116 HD21 0.00 -0.05 -0.13 -0.04 7.03 6.81 1sxtA1 ASN 116 HD22 -0.01 -0.03 -0.16 -0.04 7.74 7.50 1sxtA1 ASN 117 H -0.10 0.31 -0.77 -0.55 8.53 7.43 1sxtA1 ASN 117 HA -0.02 0.03 0.67 -0.75 4.76 4.69 1sxtA1 ASN 117 HB2 -0.03 0.27 0.06 -0.04 2.88 3.14 1sxtA1 ASN 117 HB3 -0.05 -0.01 0.07 -0.04 2.79 2.76 1sxtA1 ASN 117 HD21 0.03 0.35 0.19 -0.04 7.03 7.55 1sxtA1 ASN 117 HD22 0.02 0.16 0.09 -0.04 7.74 7.98 1sxtA1 ARG 118 H -0.12 0.07 -0.00 -0.55 8.46 7.86 1sxtA1 ARG 118 HA -0.03 0.19 0.49 -0.75 4.34 4.24 1sxtA1 ARG 118 HB2 -0.07 -0.04 0.10 -0.04 1.90 1.85 1sxtA1 ARG 118 HB3 -0.08 -0.09 0.08 -0.04 1.80 1.68 1sxtA1 ARG 118 HG2 -0.01 -0.06 -0.09 -0.04 1.67 1.47 1sxtA1 ARG 118 HG3 -0.01 0.28 -0.25 -0.04 1.67 1.65 1sxtA1 ARG 118 HD2 0.00 -0.07 0.03 -0.04 3.22 3.14 1sxtA1 ARG 118 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 1sxtA1 LEU 119 H -0.00 0.49 0.25 -0.55 8.37 8.56 1sxtA1 LEU 119 HA -0.00 0.11 0.66 -0.75 4.35 4.36 1sxtA1 LEU 119 HB2 0.01 -0.07 -0.21 -0.04 1.64 1.33 1sxtA1 LEU 119 HB3 0.00 -0.02 -0.07 -0.04 1.64 1.51 1sxtA1 LEU 119 HG 0.00 0.03 -0.65 -0.04 1.64 0.99 1sxtA1 LEU 119 HD13 0.01 0.02 -0.16 -0.04 0.93 0.75 1sxtA1 LEU 119 HD23 0.00 -0.00 -0.13 -0.04 0.89 0.72 1sxtA1 THR 120 H 0.00 0.12 0.11 -0.55 8.28 7.96 1sxtA1 THR 120 HA 0.00 0.06 0.36 -0.75 4.39 4.06 1sxtA1 THR 120 HB 0.00 -0.06 0.16 -0.04 4.32 4.37 1sxtA1 THR 120 HG23 0.00 0.00 -0.06 -0.04 1.22 1.13 1sxtA1 GLU 121 H 0.00 0.17 -0.03 -0.55 8.60 8.19 1sxtA1 GLU 121 HA 0.01 0.12 0.74 -0.75 4.29 4.40 1sxtA1 GLU 121 HB2 0.00 0.01 -0.07 -0.04 2.09 2.00 1sxtA1 GLU 121 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 1sxtA1 GLU 121 HG2 0.00 0.30 -0.32 -0.04 2.34 2.28 1sxtA1 GLU 121 HG3 0.00 -0.04 -0.01 -0.04 2.34 2.25 1sxtA1 GLU 122 H 0.01 0.10 0.04 -0.55 8.60 8.20 1sxtA1 GLU 122 HA 0.01 0.04 0.28 -0.75 4.29 3.87 1sxtA1 GLU 122 HB2 0.02 0.00 -0.17 -0.04 2.09 1.90 1sxtA1 GLU 122 HB3 0.02 -0.01 0.01 -0.04 1.99 1.97 1sxtA1 GLU 122 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.26 1sxtA1 GLU 122 HG3 0.01 0.03 -0.32 -0.04 2.34 2.02 1sxtA1 LYS 123 H 0.02 0.61 0.30 -0.55 8.42 8.79 1sxtA1 LYS 123 HA 0.01 0.12 0.85 -0.75 4.32 4.54 1sxtA1 LYS 123 HB2 0.01 -0.02 0.04 -0.04 1.87 1.85 1sxtA1 LYS 123 HB3 0.02 0.07 0.18 -0.04 1.79 2.02 1sxtA1 LYS 123 HG2 0.02 0.00 -0.18 -0.04 1.46 1.26 1sxtA1 LYS 123 HG3 0.02 0.05 -0.62 -0.04 1.46 0.87 1sxtA1 LYS 123 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 1sxtA1 LYS 123 HD3 0.02 -0.13 -0.10 -0.04 1.68 1.43 1sxtA1 LYS 123 HE2 0.03 0.34 0.12 -0.04 2.99 3.43 1sxtA1 LYS 123 HE3 0.02 0.19 0.05 -0.04 2.99 3.21 1sxtA1 LYS 124 H 0.00 0.18 0.16 -0.55 8.42 8.22 1sxtA1 LYS 124 HA 0.00 0.15 0.89 -0.75 4.32 4.61 1sxtA1 LYS 124 HB2 -0.01 -0.09 0.21 -0.04 1.87 1.94 1sxtA1 LYS 124 HB3 -0.01 0.40 0.14 -0.04 1.79 2.27 1sxtA1 LYS 124 HG2 -0.00 0.02 -0.07 -0.04 1.46 1.37 1sxtA1 LYS 124 HG3 0.00 -0.06 -0.19 -0.04 1.46 1.17 1sxtA1 LYS 124 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.60 1sxtA1 LYS 124 HD3 -0.01 -0.02 -0.15 -0.04 1.68 1.45 1sxtA1 LYS 124 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.84 1sxtA1 LYS 124 HE3 -0.00 -0.01 -0.10 -0.04 2.99 2.84 1sxtA1 VAL 125 H 0.01 0.58 0.26 -0.55 8.24 8.53 1sxtA1 VAL 125 HA 0.03 0.22 0.77 -0.75 4.13 4.40 1sxtA1 VAL 125 HB 0.03 -0.07 0.03 -0.04 2.12 2.07 1sxtA1 VAL 125 HG13 0.06 0.02 -0.22 -0.04 0.97 0.80 1sxtA1 VAL 125 HG23 0.03 0.01 -0.15 -0.04 0.95 0.80 1sxtA1 PRO 126 HA -0.04 0.02 0.47 -0.51 4.44 4.38 1sxtA1 PRO 126 HB2 -0.01 -0.05 0.15 -0.04 2.28 2.33 1sxtA1 PRO 126 HB3 -0.06 0.01 0.06 -0.04 2.02 1.99 1sxtA1 PRO 126 HG2 -0.02 -0.01 0.13 -0.04 2.03 2.09 1sxtA1 PRO 126 HG3 -0.02 0.04 0.12 -0.04 2.03 2.13 1sxtA1 PRO 126 HD2 0.08 0.25 0.42 -0.04 3.68 4.39 1sxtA1 PRO 126 HD3 0.02 0.43 0.58 -0.04 3.65 4.64 1sxtA1 ILE 127 H -0.08 0.19 0.24 -0.55 8.25 8.05 1sxtA1 ILE 127 HA -0.03 0.18 0.95 -0.75 4.18 4.53 1sxtA1 ILE 127 HB -0.15 -0.03 0.12 -0.04 1.89 1.78 1sxtA1 ILE 127 HG12 -0.05 -0.02 -0.11 -0.04 1.49 1.26 1sxtA1 ILE 127 HG13 -0.08 0.16 0.05 -0.04 1.21 1.30 1sxtA1 ILE 127 HG23 -0.10 -0.02 -0.30 -0.04 0.93 0.47 1sxtA1 ILE 127 HD13 -0.10 -0.02 -0.06 -0.04 0.88 0.66 1sxtA1 ASN 128 H -0.05 0.76 0.45 -0.55 8.53 9.14 1sxtA1 ASN 128 HA -0.37 0.11 0.85 -0.75 4.76 4.61 1sxtA1 ASN 128 HB2 0.01 -0.06 0.27 -0.04 2.88 3.06 1sxtA1 ASN 128 HB3 -0.85 0.01 0.06 -0.04 2.79 1.97 1sxtA1 ASN 128 HD21 -0.10 -0.01 -0.06 -0.04 7.03 6.82 1sxtA1 ASN 128 HD22 0.32 0.01 0.01 -0.04 7.74 8.04 1sxtA1 LEU 129 H -0.56 0.30 0.27 -0.55 8.37 7.83 1sxtA1 LEU 129 HA -0.23 0.29 1.24 -0.75 4.35 4.90 1sxtA1 LEU 129 HB2 -0.10 -0.05 -0.14 -0.04 1.64 1.32 1sxtA1 LEU 129 HB3 -0.14 0.26 0.05 -0.04 1.64 1.76 1sxtA1 LEU 129 HG -0.13 0.00 0.01 -0.04 1.64 1.48 1sxtA1 LEU 129 HD13 0.14 -0.01 -0.14 -0.04 0.93 0.89 1sxtA1 LEU 129 HD23 -0.14 -0.03 -0.26 -0.04 0.89 0.43 1sxtA1 TRP 130 H -0.01 0.48 0.27 -0.55 7.97 8.17 1sxtA1 TRP 130 HA -0.10 0.21 0.80 -0.75 4.62 4.77 1sxtA1 TRP 130 HB2 -0.22 -0.00 0.15 -0.04 3.23 3.12 1sxtA1 TRP 130 HB3 -0.07 -0.15 -0.12 -0.04 3.23 2.84 1sxtA1 TRP 130 HD1 -0.02 0.32 -0.15 -0.04 7.22 7.33 1sxtA1 TRP 130 HE1 -0.00 -0.01 0.03 -0.04 10.20 10.18 1sxtA1 TRP 130 HE3 -0.65 0.10 -0.22 -0.04 7.59 6.76 1sxtA1 TRP 130 HZ2 -0.00 0.00 -0.03 -0.04 7.44 7.38 1sxtA1 TRP 130 HZ3 -0.27 -0.03 -0.06 -0.04 7.13 6.73 1sxtA1 TRP 130 HH2 -0.00 0.01 -0.04 -0.04 7.19 7.11 1sxtA1 LEU 131 H 0.01 0.67 0.11 -0.55 8.37 8.62 1sxtA1 LEU 131 HA -0.15 0.12 0.97 -0.75 4.35 4.54 1sxtA1 LEU 131 HB2 -0.20 -0.01 0.03 -0.04 1.64 1.41 1sxtA1 LEU 131 HB3 -0.01 0.07 0.17 -0.04 1.64 1.82 1sxtA1 LEU 131 HG -0.01 0.00 -0.13 -0.04 1.64 1.45 1sxtA1 LEU 131 HD13 -0.13 -0.00 -0.12 -0.04 0.93 0.64 1sxtA1 LEU 131 HD23 -0.06 0.01 -0.04 -0.04 0.89 0.77 1sxtA1 ASP 132 H -0.12 0.74 0.26 -0.55 8.40 8.73 1sxtA1 ASP 132 HA 0.08 0.05 0.39 -0.75 4.63 4.39 1sxtA1 ASP 132 HB2 0.04 0.15 -0.13 -0.04 2.71 2.73 1sxtA1 ASP 132 HB3 0.06 0.03 0.23 -0.04 2.70 2.97 1sxtA1 GLY 133 H 0.08 0.11 -0.48 -0.55 8.43 7.59 1sxtA1 GLY 133 HA2 0.10 -0.01 0.23 -0.51 4.01 3.82 1sxtA1 GLY 133 HA3 0.09 0.15 0.51 -0.51 4.01 4.25 1sxtA1 LYS 134 H 0.10 0.43 -0.69 -0.55 8.42 7.71 1sxtA1 LYS 134 HA 0.11 0.02 0.48 -0.75 4.32 4.18 1sxtA1 LYS 134 HB2 0.06 -0.01 0.09 -0.04 1.87 1.97 1sxtA1 LYS 134 HB3 0.06 0.23 0.20 -0.04 1.79 2.23 1sxtA1 LYS 134 HG2 0.03 -0.03 -0.27 -0.04 1.46 1.15 1sxtA1 LYS 134 HG3 0.04 0.00 -0.03 -0.04 1.46 1.42 1sxtA1 LYS 134 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 1sxtA1 LYS 134 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1sxtA1 LYS 134 HE2 0.05 -0.07 0.01 -0.04 2.99 2.93 1sxtA1 LYS 134 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.97 1sxtA1 GLN 135 H 0.16 0.18 0.28 -0.55 8.47 8.55 1sxtA1 GLN 135 HA -0.44 0.17 0.85 -0.75 4.36 4.18 1sxtA1 GLN 135 HB2 -0.87 -0.01 0.16 -0.04 2.15 1.38 1sxtA1 GLN 135 HB3 -0.02 -0.06 0.25 -0.04 2.02 2.14 1sxtA1 GLN 135 HG2 -0.22 -0.07 0.02 -0.04 2.40 2.08 1sxtA1 GLN 135 HG3 -0.35 0.01 -0.34 -0.04 2.39 1.67 1sxtA1 GLN 135 HE21 -0.81 -0.05 0.01 -0.04 6.97 6.07 1sxtA1 GLN 135 HE22 -0.22 -0.02 0.02 -0.04 7.69 7.43 1sxtA1 ASN 136 H -0.19 0.14 0.15 -0.55 8.53 8.09 1sxtA1 ASN 136 HA -0.05 0.11 0.77 -0.75 4.76 4.83 1sxtA1 ASN 136 HB2 0.07 -0.07 -0.06 -0.04 2.88 2.78 1sxtA1 ASN 136 HB3 0.08 0.04 0.01 -0.04 2.79 2.88 1sxtA1 ASN 136 HD21 0.11 0.00 -0.00 -0.04 7.03 7.10 1sxtA1 ASN 136 HD22 0.31 0.01 -0.04 -0.04 7.74 7.98 1sxtA1 THR 137 H -0.04 0.12 0.13 -0.55 8.28 7.94 1sxtA1 THR 137 HA -0.15 0.17 0.93 -0.75 4.39 4.59 1sxtA1 THR 137 HB -0.10 0.05 0.08 -0.04 4.32 4.30 1sxtA1 THR 137 HG23 -0.09 0.01 -0.03 -0.04 1.22 1.06 1sxtA1 VAL 138 H -0.14 0.22 0.24 -0.55 8.24 8.01 1sxtA1 VAL 138 HA -0.12 0.16 0.80 -0.75 4.13 4.22 1sxtA1 VAL 138 HB -0.22 0.10 0.16 -0.04 2.12 2.13 1sxtA1 VAL 138 HG13 -0.78 0.04 0.03 -0.04 0.97 0.22 1sxtA1 VAL 138 HG23 -0.07 -0.01 -0.14 -0.04 0.95 0.69 1sxtA1 PRO 139 HA -0.07 0.08 0.53 -0.51 4.44 4.47 1sxtA1 PRO 139 HB2 -0.10 -0.07 0.04 -0.04 2.28 2.12 1sxtA1 PRO 139 HB3 -0.04 0.02 0.13 -0.04 2.02 2.09 1sxtA1 PRO 139 HG2 0.03 0.06 0.08 -0.04 2.03 2.16 1sxtA1 PRO 139 HG3 -0.01 0.08 0.07 -0.04 2.03 2.14 1sxtA1 PRO 139 HD2 -0.46 0.08 0.22 -0.04 3.68 3.48 1sxtA1 PRO 139 HD3 -0.02 0.24 0.22 -0.04 3.65 4.05 1sxtA1 LEU 140 H -0.06 0.14 0.18 -0.55 8.37 8.08 1sxtA1 LEU 140 HA -0.07 0.22 0.58 -0.75 4.35 4.33 1sxtA1 LEU 140 HB2 -0.05 0.04 0.09 -0.04 1.64 1.68 1sxtA1 LEU 140 HB3 -0.04 -0.02 0.08 -0.04 1.64 1.62 1sxtA1 LEU 140 HG -0.03 -0.01 -0.02 -0.04 1.64 1.54 1sxtA1 LEU 140 HD13 -0.04 0.03 -0.00 -0.04 0.93 0.88 1sxtA1 LEU 140 HD23 -0.03 0.00 0.02 -0.04 0.89 0.84 1sxtA1 GLU 141 H -0.04 0.02 -0.15 -0.55 8.60 7.88 1sxtA1 GLU 141 HA -0.01 0.19 0.55 -0.75 4.29 4.27 1sxtA1 GLU 141 HB2 -0.00 0.06 -0.08 -0.04 2.09 2.03 1sxtA1 GLU 141 HB3 -0.00 0.03 0.01 -0.04 1.99 1.99 1sxtA1 GLU 141 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.31 1sxtA1 GLU 141 HG3 -0.03 -0.22 0.07 -0.04 2.34 2.13 1sxtA1 THR 142 H -0.08 0.09 -0.55 -0.55 8.28 7.19 1sxtA1 THR 142 HA -0.04 -0.00 0.21 -0.75 4.39 3.80 1sxtA1 THR 142 HB -0.17 0.03 0.03 -0.04 4.32 4.17 1sxtA1 THR 142 HG23 -0.26 -0.01 -0.08 -0.04 1.22 0.82 1sxtA1 VAL 143 H -0.04 0.23 -0.22 -0.55 8.24 7.66 1sxtA1 VAL 143 HA 0.03 0.15 0.89 -0.75 4.13 4.45 1sxtA1 VAL 143 HB -0.00 0.16 0.13 -0.04 2.12 2.38 1sxtA1 VAL 143 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.84 1sxtA1 VAL 143 HG23 0.02 -0.04 -0.21 -0.04 0.95 0.68 1sxtA1 LYS 144 H 0.04 0.27 0.15 -0.55 8.42 8.32 1sxtA1 LYS 144 HA 0.02 0.19 0.91 -0.75 4.32 4.68 1sxtA1 LYS 144 HB2 0.03 -0.09 -0.15 -0.04 1.87 1.62 1sxtA1 LYS 144 HB3 0.02 0.04 0.00 -0.04 1.79 1.81 1sxtA1 LYS 144 HG2 0.01 0.11 -0.50 -0.04 1.46 1.04 1sxtA1 LYS 144 HG3 0.03 -0.02 -0.10 -0.04 1.46 1.34 1sxtA1 LYS 144 HD2 0.02 -0.07 -0.11 -0.04 1.69 1.50 1sxtA1 LYS 144 HD3 0.01 -0.04 -0.11 -0.04 1.68 1.50 1sxtA1 LYS 144 HE2 0.02 -0.08 -0.05 -0.04 2.99 2.84 1sxtA1 LYS 144 HE3 0.01 -0.13 0.03 -0.04 2.99 2.86 1sxtA1 THR 145 H 0.02 0.72 0.32 -0.55 8.28 8.79 1sxtA1 THR 145 HA 0.05 0.14 0.81 -0.75 4.39 4.63 1sxtA1 THR 145 HB -0.00 0.09 -0.19 -0.04 4.32 4.18 1sxtA1 THR 145 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 1sxtA1 ASN 146 H 0.05 0.20 0.10 -0.55 8.53 8.32 1sxtA1 ASN 146 HA 0.02 0.12 0.67 -0.75 4.76 4.82 1sxtA1 ASN 146 HB2 0.04 0.01 0.08 -0.04 2.88 2.97 1sxtA1 ASN 146 HB3 0.02 -0.01 0.14 -0.04 2.79 2.89 1sxtA1 ASN 146 HD21 0.02 0.03 -0.04 -0.04 7.03 7.00 1sxtA1 ASN 146 HD22 0.04 0.01 -0.03 -0.04 7.74 7.71 1sxtA1 LYS 147 H 0.02 0.07 -0.39 -0.55 8.42 7.57 1sxtA1 LYS 147 HA 0.00 0.28 0.76 -0.75 4.32 4.61 1sxtA1 LYS 147 HB2 0.01 -0.07 -0.18 -0.04 1.87 1.60 1sxtA1 LYS 147 HB3 0.01 0.18 -0.23 -0.04 1.79 1.70 1sxtA1 LYS 147 HG2 0.02 0.07 -0.21 -0.04 1.46 1.30 1sxtA1 LYS 147 HG3 0.04 -0.15 -0.19 -0.04 1.46 1.12 1sxtA1 LYS 147 HD2 0.03 -0.09 -0.04 -0.04 1.69 1.54 1sxtA1 LYS 147 HD3 0.03 0.15 -0.02 -0.04 1.68 1.80 1sxtA1 LYS 147 HE2 0.07 0.04 -0.13 -0.04 2.99 2.92 1sxtA1 LYS 147 HE3 0.06 0.01 -0.11 -0.04 2.99 2.91 1sxtA1 LYS 148 H 0.00 0.52 0.21 -0.55 8.42 8.60 1sxtA1 LYS 148 HA 0.01 0.01 0.55 -0.75 4.32 4.13 1sxtA1 LYS 148 HB2 -0.00 0.23 0.17 -0.04 1.87 2.23 1sxtA1 LYS 148 HB3 0.00 -0.03 0.18 -0.04 1.79 1.90 1sxtA1 LYS 148 HG2 0.01 -0.05 0.08 -0.04 1.46 1.46 1sxtA1 LYS 148 HG3 0.00 0.07 0.04 -0.04 1.46 1.53 1sxtA1 LYS 148 HD2 0.01 0.03 -0.22 -0.04 1.69 1.47 1sxtA1 LYS 148 HD3 0.01 -0.18 0.03 -0.04 1.68 1.50 1sxtA1 LYS 148 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1sxtA1 LYS 148 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1sxtA1 ASN 149 H 0.01 0.15 0.02 -0.55 8.53 8.17 1sxtA1 ASN 149 HA 0.02 0.27 0.81 -0.75 4.76 5.11 1sxtA1 ASN 149 HB2 0.03 -0.01 0.15 -0.04 2.88 3.01 1sxtA1 ASN 149 HB3 0.03 -0.00 -0.07 -0.04 2.79 2.71 1sxtA1 ASN 149 HD21 0.02 0.03 -0.07 -0.04 7.03 6.96 1sxtA1 ASN 149 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 1sxtA1 VAL 150 H 0.01 0.63 0.15 -0.55 8.24 8.48 1sxtA1 VAL 150 HA 0.00 0.18 1.00 -0.75 4.13 4.56 1sxtA1 VAL 150 HB -0.00 -0.01 -0.26 -0.04 2.12 1.81 1sxtA1 VAL 150 HG13 -0.01 0.03 -0.21 -0.04 0.97 0.73 1sxtA1 VAL 150 HG23 -0.06 0.03 -0.08 -0.04 0.95 0.80 1sxtA1 THR 151 H -0.03 0.16 0.08 -0.55 8.28 7.94 1sxtA1 THR 151 HA -0.02 0.23 0.48 -0.75 4.39 4.33 1sxtA1 THR 151 HB -0.10 -0.15 0.07 -0.04 4.32 4.10 1sxtA1 THR 151 HG23 -0.02 -0.15 0.02 -0.04 1.22 1.03 1sxtA1 VAL 152 H -0.07 0.67 0.31 -0.55 8.24 8.60 1sxtA1 VAL 152 HA -0.33 0.11 0.37 -0.75 4.13 3.53 1sxtA1 VAL 152 HB -0.08 -0.00 0.13 -0.04 2.12 2.13 1sxtA1 VAL 152 HG13 -1.10 -0.00 -0.11 -0.04 0.97 -0.29 1sxtA1 VAL 152 HG23 -0.26 0.05 -0.04 -0.04 0.95 0.66 1sxtA1 GLN 153 H -0.11 0.10 -0.21 -0.55 8.47 7.70 1sxtA1 GLN 153 HA -0.44 0.06 0.33 -0.75 4.36 3.55 1sxtA1 GLN 153 HB2 -0.71 0.00 0.11 -0.04 2.15 1.51 1sxtA1 GLN 153 HB3 -0.25 0.00 0.10 -0.04 2.02 1.84 1sxtA1 GLN 153 HG2 -0.25 0.10 -0.18 -0.04 2.40 2.03 1sxtA1 GLN 153 HG3 -0.77 -0.04 0.03 -0.04 2.39 1.57 1sxtA1 GLN 153 HE21 0.03 0.52 0.08 -0.04 6.97 7.56 1sxtA1 GLN 153 HE22 -0.10 -0.14 0.11 -0.04 7.69 7.52 1sxtA1 GLU 154 H -0.22 0.13 -0.37 -0.55 8.60 7.59 1sxtA1 GLU 154 HA -0.79 0.08 0.33 -0.75 4.29 3.16 1sxtA1 GLU 154 HB2 -0.41 -0.00 0.04 -0.04 2.09 1.68 1sxtA1 GLU 154 HB3 -0.25 0.15 0.00 -0.04 1.99 1.85 1sxtA1 GLU 154 HG2 -0.37 0.06 -0.24 -0.04 2.34 1.74 1sxtA1 GLU 154 HG3 -1.74 0.01 0.01 -0.04 2.34 0.58 1sxtA1 LEU 155 H -0.13 0.28 -0.38 -0.55 8.37 7.58 1sxtA1 LEU 155 HA -0.00 0.12 0.48 -0.75 4.35 4.18 1sxtA1 LEU 155 HB2 0.10 0.04 0.04 -0.04 1.64 1.77 1sxtA1 LEU 155 HB3 0.17 0.00 -0.06 -0.04 1.64 1.70 1sxtA1 LEU 155 HG -0.06 0.12 -0.14 -0.04 1.64 1.53 1sxtA1 LEU 155 HD13 0.05 -0.00 -0.19 -0.04 0.93 0.74 1sxtA1 LEU 155 HD23 0.00 0.00 -0.23 -0.04 0.89 0.63 1sxtA1 ASP 156 H 0.03 0.63 -0.07 -0.55 8.40 8.44 1sxtA1 ASP 156 HA 0.38 -0.02 0.24 -0.75 4.63 4.47 1sxtA1 ASP 156 HB2 0.18 0.30 0.09 -0.04 2.71 3.24 1sxtA1 ASP 156 HB3 0.30 0.00 0.08 -0.04 2.70 3.05 1sxtA1 LEU 157 H 0.09 0.62 -0.09 -0.55 8.37 8.44 1sxtA1 LEU 157 HA 0.43 -0.02 0.21 -0.75 4.35 4.22 1sxtA1 LEU 157 HB2 0.09 0.09 0.02 -0.04 1.64 1.79 1sxtA1 LEU 157 HB3 0.21 0.06 -0.07 -0.04 1.64 1.80 1sxtA1 LEU 157 HG 0.04 -0.01 0.02 -0.04 1.64 1.65 1sxtA1 LEU 157 HD13 0.15 -0.03 -0.23 -0.04 0.93 0.78 1sxtA1 LEU 157 HD23 0.12 0.00 -0.12 -0.04 0.89 0.85 1sxtA1 GLN 158 H 0.10 0.24 -0.59 -0.55 8.47 7.68 1sxtA1 GLN 158 HA 0.15 0.10 0.59 -0.75 4.36 4.44 1sxtA1 GLN 158 HB2 0.07 0.12 0.18 -0.04 2.15 2.49 1sxtA1 GLN 158 HB3 0.08 0.13 0.11 -0.04 2.02 2.29 1sxtA1 GLN 158 HG2 0.14 -0.01 0.08 -0.04 2.40 2.56 1sxtA1 GLN 158 HG3 0.10 0.01 0.04 -0.04 2.39 2.50 1sxtA1 GLN 158 HE21 0.00 0.11 0.02 -0.04 6.97 7.06 1sxtA1 GLN 158 HE22 -0.11 0.42 0.11 -0.04 7.69 8.07 1sxtA1 ALA 159 H 0.13 0.60 0.10 -0.55 8.40 8.68 1sxtA1 ALA 159 HA 0.08 0.01 0.36 -0.75 4.34 4.03 1sxtA1 ALA 159 HB3 0.10 -0.01 0.03 -0.04 1.41 1.49 1sxtA1 ARG 160 H 0.15 0.74 -0.17 -0.55 8.46 8.63 1sxtA1 ARG 160 HA 0.04 -0.04 0.30 -0.75 4.34 3.89 1sxtA1 ARG 160 HB2 0.05 0.15 -0.07 -0.04 1.90 1.99 1sxtA1 ARG 160 HB3 -0.03 0.02 -0.15 -0.04 1.80 1.60 1sxtA1 ARG 160 HG2 -0.23 -0.01 -0.10 -0.04 1.67 1.29 1sxtA1 ARG 160 HG3 -0.07 -0.06 -0.13 -0.04 1.67 1.37 1sxtA1 ARG 160 HD2 -0.01 -0.06 -0.14 -0.04 3.22 2.97 1sxtA1 ARG 160 HD3 -0.41 0.04 -0.18 -0.04 3.22 2.63 1sxtA1 ARG 161 H 0.20 0.33 -0.37 -0.55 8.46 8.07 1sxtA1 ARG 161 HA 0.25 0.19 0.50 -0.75 4.34 4.53 1sxtA1 ARG 161 HB2 0.20 0.27 0.33 -0.04 1.90 2.66 1sxtA1 ARG 161 HB3 0.18 0.08 0.24 -0.04 1.80 2.27 1sxtA1 ARG 161 HG2 0.13 -0.05 0.06 -0.04 1.67 1.77 1sxtA1 ARG 161 HG3 0.20 -0.15 -0.04 -0.04 1.67 1.64 1sxtA1 ARG 161 HD2 0.22 -0.05 0.29 -0.04 3.22 3.64 1sxtA1 ARG 161 HD3 0.13 0.14 0.19 -0.04 3.22 3.64 1sxtA1 TYR 162 H 0.25 0.50 -0.15 -0.55 8.29 8.34 1sxtA1 TYR 162 HA 0.05 0.01 0.46 -0.75 4.56 4.32 1sxtA1 TYR 162 HB2 0.04 0.05 0.12 -0.04 3.06 3.22 1sxtA1 TYR 162 HB3 0.05 0.24 0.16 -0.04 2.98 3.38 1sxtA1 TYR 162 HD2 0.03 0.03 -0.04 -0.04 7.15 7.13 1sxtA1 TYR 162 HE2 0.06 0.01 -0.04 -0.04 6.85 6.84 1sxtA1 LEU 163 H 0.17 0.40 -0.14 -0.55 8.37 8.25 1sxtA1 LEU 163 HA 0.10 0.01 0.33 -0.75 4.35 4.04 1sxtA1 LEU 163 HB2 -0.03 0.13 -0.02 -0.04 1.64 1.67 1sxtA1 LEU 163 HB3 -0.04 -0.06 -0.02 -0.04 1.64 1.48 1sxtA1 LEU 163 HG 0.20 0.14 0.00 -0.04 1.64 1.94 1sxtA1 LEU 163 HD13 -0.04 -0.03 -0.16 -0.04 0.93 0.67 1sxtA1 LEU 163 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.79 1sxtA1 GLN 164 H 0.03 0.41 -0.74 -0.55 8.47 7.63 1sxtA1 GLN 164 HA -0.09 -0.17 0.55 -0.75 4.36 3.90 1sxtA1 GLN 164 HB2 0.10 0.00 0.02 -0.04 2.15 2.23 1sxtA1 GLN 164 HB3 0.10 0.40 0.22 -0.04 2.02 2.69 1sxtA1 GLN 164 HG2 -0.06 0.01 -0.06 -0.04 2.40 2.25 1sxtA1 GLN 164 HG3 -0.56 0.03 -0.17 -0.04 2.39 1.65 1sxtA1 GLN 164 HE21 -0.13 -0.00 -0.13 -0.04 6.97 6.66 1sxtA1 GLN 164 HE22 -0.45 0.06 -0.08 -0.04 7.69 7.19 1sxtA1 GLU 165 H -0.05 0.43 0.07 -0.55 8.60 8.51 1sxtA1 GLU 165 HA -0.15 0.06 0.42 -0.75 4.29 3.86 1sxtA1 GLU 165 HB2 -0.04 -0.01 0.27 -0.04 2.09 2.27 1sxtA1 GLU 165 HB3 -0.07 -0.03 -0.01 -0.04 1.99 1.84 1sxtA1 GLU 165 HG2 0.10 -0.03 0.02 -0.04 2.34 2.40 1sxtA1 GLU 165 HG3 0.19 0.06 0.05 -0.04 2.34 2.60 1sxtA1 LYS 166 H -0.50 0.56 0.19 -0.55 8.42 8.12 1sxtA1 LYS 166 HA -0.41 0.05 0.51 -0.75 4.32 3.72 1sxtA1 LYS 166 HB2 -1.05 -0.04 0.13 -0.04 1.87 0.86 1sxtA1 LYS 166 HB3 -1.34 0.00 0.00 -0.04 1.79 0.41 1sxtA1 LYS 166 HG2 -0.61 -0.02 -0.04 -0.04 1.46 0.75 1sxtA1 LYS 166 HG3 -0.93 0.01 0.01 -0.04 1.46 0.51 1sxtA1 LYS 166 HD2 -0.21 -0.01 0.04 -0.04 1.69 1.47 1sxtA1 LYS 166 HD3 -0.25 0.00 0.05 -0.04 1.68 1.45 1sxtA1 LYS 166 HE2 0.07 -0.03 0.03 -0.04 2.99 3.02 1sxtA1 LYS 166 HE3 0.44 -0.02 0.04 -0.04 2.99 3.41 1sxtA1 TYR 167 H -0.24 0.14 -0.54 -0.55 8.29 7.10 1sxtA1 TYR 167 HA -0.11 0.25 1.00 -0.75 4.56 4.94 1sxtA1 TYR 167 HB2 -0.14 0.12 0.07 -0.04 3.06 3.06 1sxtA1 TYR 167 HB3 -0.08 -0.09 0.12 -0.04 2.98 2.89 1sxtA1 TYR 167 HD2 -0.15 -0.01 -0.05 -0.04 7.15 6.90 1sxtA1 TYR 167 HE2 -0.01 -0.01 -0.11 -0.04 6.85 6.68 1sxtA1 ASN 168 H -0.10 0.44 -0.15 -0.55 8.53 8.17 1sxtA1 ASN 168 HA -0.08 0.09 0.39 -0.75 4.76 4.41 1sxtA1 ASN 168 HB2 0.01 0.20 -0.19 -0.04 2.88 2.86 1sxtA1 ASN 168 HB3 0.01 -0.10 0.07 -0.04 2.79 2.73 1sxtA1 ASN 168 HD21 -0.05 -0.03 -0.06 -0.04 7.03 6.85 1sxtA1 ASN 168 HD22 -0.01 0.02 -0.13 -0.04 7.74 7.57 1sxtA1 LEU 169 H -0.06 0.37 -0.32 -0.55 8.37 7.81 1sxtA1 LEU 169 HA -0.03 0.04 0.30 -0.75 4.35 3.91 1sxtA1 LEU 169 HB2 -0.17 0.05 -0.10 -0.04 1.64 1.38 1sxtA1 LEU 169 HB3 -0.39 -0.07 -0.14 -0.04 1.64 0.99 1sxtA1 LEU 169 HG -1.11 0.03 -0.31 -0.04 1.64 0.21 1sxtA1 LEU 169 HD13 -0.15 -0.00 -0.12 -0.04 0.93 0.61 1sxtA1 LEU 169 HD23 -0.47 -0.02 -0.15 -0.04 0.89 0.20 1sxtA1 TYR 170 H -0.05 0.06 -0.31 -0.55 8.29 7.44 1sxtA1 TYR 170 HA 0.15 0.21 0.66 -0.75 4.56 4.83 1sxtA1 TYR 170 HB2 0.05 -0.02 0.01 -0.04 3.06 3.06 1sxtA1 TYR 170 HB3 0.10 0.09 0.17 -0.04 2.98 3.30 1sxtA1 TYR 170 HD2 0.14 0.06 -0.16 -0.04 7.15 7.14 1sxtA1 TYR 170 HE2 -0.23 0.03 -0.11 -0.04 6.85 6.49 1sxtA1 ASN 171 H 0.12 0.57 -0.43 -0.55 8.53 8.24 1sxtA1 ASN 171 HA 0.14 0.09 0.84 -0.75 4.76 5.07 1sxtA1 ASN 171 HB2 0.08 0.32 -0.04 -0.04 2.88 3.20 1sxtA1 ASN 171 HB3 0.15 -0.01 -0.19 -0.04 2.79 2.70 1sxtA1 ASN 171 HD21 -0.02 -0.10 0.01 -0.04 7.03 6.88 1sxtA1 ASN 171 HD22 0.05 0.21 0.03 -0.04 7.74 7.99 1sxtA1 SER 172 H 0.21 0.11 0.13 -0.55 8.46 8.35 1sxtA1 SER 172 HA 0.11 0.11 0.50 -0.75 4.49 4.46 1sxtA1 SER 172 HB2 0.34 -0.06 0.12 -0.04 3.95 4.31 1sxtA1 SER 172 HB3 0.12 -0.03 0.07 -0.04 3.93 4.05 1sxtA1 ASP 173 H 0.04 0.16 0.16 -0.55 8.40 8.21 1sxtA1 ASP 173 HA 0.03 0.23 0.23 -0.75 4.63 4.36 1sxtA1 ASP 173 HB2 -0.01 -0.09 0.09 -0.04 2.71 2.66 1sxtA1 ASP 173 HB3 -0.01 0.02 0.05 -0.04 2.70 2.72 1sxtA1 VAL 174 H -0.05 -0.03 -0.67 -0.55 8.24 6.94 1sxtA1 VAL 174 HA -0.14 0.15 0.52 -0.75 4.13 3.90 1sxtA1 VAL 174 HB -0.36 0.03 0.05 -0.04 2.12 1.80 1sxtA1 VAL 174 HG13 -0.10 -0.01 -0.04 -0.04 0.97 0.78 1sxtA1 VAL 174 HG23 -0.63 -0.01 -0.12 -0.04 0.95 0.16 1sxtA1 PHE 175 H 0.04 0.57 -0.14 -0.55 8.34 8.25 1sxtA1 PHE 175 HA 0.01 0.17 0.77 -0.75 4.62 4.81 1sxtA1 PHE 175 HB2 0.03 -0.04 0.14 -0.04 3.15 3.24 1sxtA1 PHE 175 HB3 0.01 0.04 0.19 -0.04 3.06 3.26 1sxtA1 PHE 175 HD2 0.02 -0.01 0.02 -0.04 7.28 7.27 1sxtA1 PHE 175 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1sxtA1 PHE 175 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 1sxtA1 ASP 176 H 0.02 0.21 -0.59 -0.55 8.40 7.49 1sxtA1 ASP 176 HA 0.03 0.05 0.13 -0.75 4.63 4.09 1sxtA1 ASP 176 HB2 0.05 0.18 -0.15 -0.04 2.71 2.75 1sxtA1 ASP 176 HB3 0.03 -0.03 0.13 -0.04 2.70 2.79 1sxtA1 GLY 177 H 0.07 0.12 -0.57 -0.55 8.43 7.50 1sxtA1 GLY 177 HA2 0.06 0.35 0.58 -0.51 4.01 4.50 1sxtA1 GLY 177 HA3 0.08 0.20 0.10 -0.51 4.01 3.88 1sxtA1 LYS 178 H 0.05 0.50 -0.05 -0.55 8.42 8.37 1sxtA1 LYS 178 HA 0.02 0.06 0.48 -0.75 4.32 4.12 1sxtA1 LYS 178 HB2 0.03 -0.07 -0.04 -0.04 1.87 1.75 1sxtA1 LYS 178 HB3 0.03 -0.00 -0.00 -0.04 1.79 1.78 1sxtA1 LYS 178 HG2 0.06 0.28 0.14 -0.04 1.46 1.90 1sxtA1 LYS 178 HG3 0.05 -0.17 0.06 -0.04 1.46 1.35 1sxtA1 LYS 178 HD2 0.05 -0.09 -0.03 -0.04 1.69 1.58 1sxtA1 LYS 178 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 1sxtA1 LYS 178 HE2 0.16 0.16 0.07 -0.04 2.99 3.33 1sxtA1 LYS 178 HE3 0.18 -0.09 0.01 -0.04 2.99 3.05 1sxtA1 VAL 179 H 0.05 0.15 0.01 -0.55 8.24 7.90 1sxtA1 VAL 179 HA 0.04 -0.02 0.48 -0.75 4.13 3.88 1sxtA1 VAL 179 HB 0.10 -0.01 0.02 -0.04 2.12 2.19 1sxtA1 VAL 179 HG13 -0.07 -0.04 -0.08 -0.04 0.97 0.74 1sxtA1 VAL 179 HG23 0.03 0.04 0.06 -0.04 0.95 1.03 1sxtA1 GLN 180 H 0.05 0.40 0.47 -0.55 8.47 8.84 1sxtA1 GLN 180 HA -0.22 0.20 0.91 -0.75 4.36 4.49 1sxtA1 GLN 180 HB2 -0.04 -0.02 -0.02 -0.04 2.15 2.04 1sxtA1 GLN 180 HB3 -0.13 -0.16 0.18 -0.04 2.02 1.88 1sxtA1 GLN 180 HG2 -0.01 0.31 -0.11 -0.04 2.40 2.56 1sxtA1 GLN 180 HG3 -0.03 -0.11 -0.09 -0.04 2.39 2.12 1sxtA1 GLN 180 HE21 -0.01 -0.04 0.04 -0.04 6.97 6.92 1sxtA1 GLN 180 HE22 -0.00 0.33 0.03 -0.04 7.69 8.00 1sxtA1 ARG 181 H 0.17 0.35 0.29 -0.55 8.46 8.71 1sxtA1 ARG 181 HA 0.23 0.18 0.48 -0.75 4.34 4.48 1sxtA1 ARG 181 HB2 0.15 -0.06 0.00 -0.04 1.90 1.95 1sxtA1 ARG 181 HB3 0.14 -0.06 -0.02 -0.04 1.80 1.82 1sxtA1 ARG 181 HG2 -0.00 0.23 -0.17 -0.04 1.67 1.68 1sxtA1 ARG 181 HG3 -0.05 0.03 -0.27 -0.04 1.67 1.34 1sxtA1 ARG 181 HD2 -0.07 0.02 -0.13 -0.04 3.22 3.00 1sxtA1 ARG 181 HD3 -0.06 -0.03 -0.11 -0.04 3.22 2.99 1sxtA1 GLY 182 H 0.35 0.25 0.20 -0.55 8.43 8.67 1sxtA1 GLY 182 HA2 0.24 0.32 0.72 -0.51 4.01 4.79 1sxtA1 GLY 182 HA3 0.12 0.03 0.38 -0.51 4.01 4.03 1sxtA1 LEU 183 H 0.16 0.57 0.38 -0.55 8.37 8.93 1sxtA1 LEU 183 HA 0.10 0.12 1.08 -0.75 4.35 4.89 1sxtA1 LEU 183 HB2 0.12 -0.02 -0.04 -0.04 1.64 1.66 1sxtA1 LEU 183 HB3 0.18 -0.03 0.11 -0.04 1.64 1.86 1sxtA1 LEU 183 HG 0.08 0.13 -0.11 -0.04 1.64 1.70 1sxtA1 LEU 183 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.80 1sxtA1 LEU 183 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 1sxtA1 ILE 184 H 0.07 0.52 0.33 -0.55 8.25 8.62 1sxtA1 ILE 184 HA -0.09 0.30 1.11 -0.75 4.18 4.73 1sxtA1 ILE 184 HB -0.05 -0.00 -0.04 -0.04 1.89 1.75 1sxtA1 ILE 184 HG12 -1.14 -0.04 -0.29 -0.04 1.49 -0.02 1sxtA1 ILE 184 HG13 -0.42 0.07 0.00 -0.04 1.21 0.82 1sxtA1 ILE 184 HG23 0.17 -0.02 -0.02 -0.04 0.93 1.01 1sxtA1 ILE 184 HD13 -0.03 -0.00 -0.13 -0.04 0.88 0.67 1sxtA1 VAL 185 H -0.26 0.63 0.38 -0.55 8.24 8.44 1sxtA1 VAL 185 HA -0.19 0.28 1.18 -0.75 4.13 4.64 1sxtA1 VAL 185 HB -0.04 -0.05 0.19 -0.04 2.12 2.17 1sxtA1 VAL 185 HG13 -0.16 -0.01 -0.26 -0.04 0.97 0.50 1sxtA1 VAL 185 HG23 0.03 -0.01 -0.25 -0.04 0.95 0.69 1sxtA1 PHE 186 H 0.02 0.87 0.27 -0.55 8.34 8.94 1sxtA1 PHE 186 HA -0.05 0.22 0.82 -0.75 4.62 4.84 1sxtA1 PHE 186 HB2 -0.10 -0.10 0.27 -0.04 3.15 3.19 1sxtA1 PHE 186 HB3 -0.06 0.05 0.07 -0.04 3.06 3.08 1sxtA1 PHE 186 HD2 -0.19 0.15 -0.10 -0.04 7.28 7.10 1sxtA1 PHE 186 HE2 -0.31 -0.02 -0.21 -0.04 7.38 6.79 1sxtA1 PHE 186 HZ 0.06 -0.03 -0.13 -0.04 7.32 7.18 1sxtA1 HIS 187 H -0.07 0.33 0.06 -0.55 8.41 8.19 1sxtA1 HIS 187 HA -0.06 -0.06 0.61 -0.75 4.63 4.36 1sxtA1 HIS 187 HB2 -0.26 -0.02 0.02 -0.04 3.26 2.96 1sxtA1 HIS 187 HB3 -0.64 -0.02 0.03 -0.04 3.20 2.54 1sxtA1 HIS 187 HD2 0.10 -0.00 -0.08 -0.04 6.97 6.94 1sxtA1 HIS 187 HE1 0.02 0.00 -0.02 -0.04 7.75 7.71 1sxtA1 THR 188 H 0.10 0.16 0.26 -0.55 8.28 8.26 1sxtA1 THR 188 HA -0.01 0.25 1.11 -0.75 4.39 4.99 1sxtA1 THR 188 HB 0.04 0.05 -0.04 -0.04 4.32 4.34 1sxtA1 THR 188 HG23 0.04 -0.04 -0.05 -0.04 1.22 1.13 1sxtA1 SER 189 H -0.00 0.32 0.21 -0.55 8.46 8.43 1sxtA1 SER 189 HA -0.04 0.04 0.36 -0.75 4.49 4.10 1sxtA1 THR 190 H 0.00 0.06 -0.83 -0.55 8.28 6.97 1sxtA1 THR 190 HA 0.00 0.20 0.90 -0.75 4.39 4.74 1sxtA1 THR 190 HB 0.01 0.01 0.01 -0.04 4.32 4.31 1sxtA1 THR 190 HG23 0.01 0.00 -0.18 -0.04 1.22 1.00 1sxtA1 GLU 191 H 0.02 0.00 0.08 -0.55 8.60 8.16 1sxtA1 GLU 191 HA 0.02 0.12 0.51 -0.75 4.29 4.19 1sxtA1 PRO 192 HA 0.06 0.02 0.56 -0.51 4.44 4.57 1sxtA1 PRO 192 HB2 0.04 0.10 0.05 -0.04 2.28 2.42 1sxtA1 PRO 192 HB3 0.03 0.01 0.14 -0.04 2.02 2.16 1sxtA1 PRO 192 HG2 0.03 0.01 0.13 -0.04 2.03 2.16 1sxtA1 PRO 192 HG3 0.03 0.02 0.10 -0.04 2.03 2.14 1sxtA1 PRO 192 HD2 0.03 0.03 0.24 -0.04 3.68 3.93 1sxtA1 PRO 192 HD3 0.03 0.14 0.18 -0.04 3.65 3.96 1sxtA1 SER 193 H 0.12 0.07 0.22 -0.55 8.46 8.33 1sxtA1 SER 193 HA 0.10 0.13 0.52 -0.75 4.49 4.48 1sxtA1 SER 193 HB2 0.01 -0.00 -0.26 -0.04 3.95 3.66 1sxtA1 SER 193 HB3 0.32 -0.08 0.20 -0.04 3.93 4.33 1sxtA1 VAL 194 H 0.10 0.36 0.26 -0.55 8.24 8.41 1sxtA1 VAL 194 HA 0.04 0.15 0.75 -0.75 4.13 4.31 1sxtA1 VAL 194 HB 0.03 -0.05 0.17 -0.04 2.12 2.23 1sxtA1 VAL 194 HG13 -0.23 -0.02 -0.15 -0.04 0.97 0.52 1sxtA1 VAL 194 HG23 0.01 0.02 0.00 -0.04 0.95 0.94 1sxtA1 ASN 195 H 0.07 0.25 0.20 -0.55 8.53 8.50 1sxtA1 ASN 195 HA 0.02 0.27 1.21 -0.75 4.76 5.51 1sxtA1 ASN 195 HB2 0.07 -0.02 -0.06 -0.04 2.88 2.82 1sxtA1 ASN 195 HB3 0.03 0.03 -0.01 -0.04 2.79 2.80 1sxtA1 ASN 195 HD21 0.01 0.09 -0.05 -0.04 7.03 7.05 1sxtA1 ASN 195 HD22 0.04 -0.03 0.03 -0.04 7.74 7.75 1sxtA1 TYR 196 H 0.15 0.80 0.42 -0.55 8.29 9.11 1sxtA1 TYR 196 HA 0.07 0.19 0.92 -0.75 4.56 4.98 1sxtA1 TYR 196 HB2 0.21 -0.02 0.02 -0.04 3.06 3.22 1sxtA1 TYR 196 HB3 0.07 0.03 -0.08 -0.04 2.98 2.97 1sxtA1 TYR 196 HD2 0.17 0.18 -0.10 -0.04 7.15 7.36 1sxtA1 TYR 196 HE2 0.08 -0.01 -0.11 -0.04 6.85 6.76 1sxtA1 ASP 197 H 0.12 0.23 0.16 -0.55 8.40 8.36 1sxtA1 ASP 197 HA 0.10 0.24 0.93 -0.75 4.63 5.14 1sxtA1 ASP 197 HB2 0.07 0.12 0.15 -0.04 2.71 3.01 1sxtA1 ASP 197 HB3 0.06 -0.07 0.30 -0.04 2.70 2.94 1sxtA1 LEU 198 H 0.04 0.59 0.11 -0.55 8.37 8.55 1sxtA1 LEU 198 HA -0.11 0.03 0.15 -0.75 4.35 3.68 1sxtA1 LEU 198 HB2 -0.21 0.01 -0.08 -0.04 1.64 1.31 1sxtA1 LEU 198 HB3 -0.52 0.05 -0.06 -0.04 1.64 1.07 1sxtA1 LEU 198 HG -0.02 -0.07 -0.35 -0.04 1.64 1.16 1sxtA1 LEU 198 HD13 -0.11 -0.00 -0.19 -0.04 0.93 0.59 1sxtA1 LEU 198 HD23 -0.10 0.00 -0.17 -0.04 0.89 0.59 1sxtA1 PHE 199 H 0.12 -0.05 -0.66 -0.55 8.34 7.20 1sxtA1 PHE 199 HA 0.13 0.21 0.83 -0.75 4.62 5.04 1sxtA1 PHE 199 HB2 0.05 0.07 -0.27 -0.04 3.15 2.96 1sxtA1 PHE 199 HB3 0.06 0.06 -0.18 -0.04 3.06 2.96 1sxtA1 PHE 199 HD2 0.11 -0.06 -0.14 -0.04 7.28 7.16 1sxtA1 PHE 199 HE2 0.09 -0.02 -0.29 -0.04 7.38 7.13 1sxtA1 PHE 199 HZ -0.05 0.23 -0.19 -0.04 7.32 7.28 1sxtA1 GLY 200 H 0.07 0.39 -0.02 -0.55 8.43 8.33 1sxtA1 GLY 200 HA2 0.06 0.15 0.41 -0.51 4.01 4.13 1sxtA1 GLY 200 HA3 0.04 -0.06 0.40 -0.51 4.01 3.88 1sxtA1 ALA 201 H 0.03 0.13 -0.48 -0.55 8.40 7.53 1sxtA1 ALA 201 HA -0.07 0.05 0.47 -0.75 4.34 4.04 1sxtA1 ALA 201 HB3 -0.03 -0.00 -0.03 -0.04 1.41 1.31 1sxtA1 GLN 202 H -0.06 0.19 0.12 -0.55 8.47 8.17 1sxtA1 GLN 202 HA -0.02 0.22 0.96 -0.75 4.36 4.76 1sxtA1 GLN 202 HB2 -0.04 -0.00 0.07 -0.04 2.15 2.14 1sxtA1 GLN 202 HB3 -0.03 -0.04 -0.00 -0.04 2.02 1.91 1sxtA1 GLN 202 HG2 -0.04 0.03 -0.09 -0.04 2.40 2.26 1sxtA1 GLN 202 HG3 -0.04 -0.01 -0.00 -0.04 2.39 2.30 1sxtA1 GLN 202 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1sxtA1 GLN 202 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.59 1sxtA1 GLY 203 H -0.03 0.19 0.15 -0.55 8.43 8.18 1sxtA1 GLY 203 HA2 -0.05 0.04 0.34 -0.51 4.01 3.83 1sxtA1 GLY 203 HA3 -0.04 0.08 0.77 -0.51 4.01 4.31 1sxtA1 GLN 204 H -0.19 0.03 0.18 -0.55 8.47 7.94 1sxtA1 GLN 204 HA -0.17 0.22 0.79 -0.75 4.36 4.43 1sxtA1 GLN 204 HB2 -0.41 -0.10 -0.10 -0.04 2.15 1.50 1sxtA1 GLN 204 HB3 -0.23 0.03 -0.10 -0.04 2.02 1.67 1sxtA1 GLN 204 HG2 -0.42 -0.04 0.01 -0.04 2.40 1.91 1sxtA1 GLN 204 HG3 -1.83 0.04 -0.27 -0.04 2.39 0.30 1sxtA1 GLN 204 HE21 0.01 0.04 -0.02 -0.04 6.97 6.96 1sxtA1 GLN 204 HE22 -0.04 0.02 -0.05 -0.04 7.69 7.58 1sxtA1 TYR 205 H -0.08 0.03 0.17 -0.55 8.29 7.87 1sxtA1 TYR 205 HA -0.01 0.30 0.91 -0.75 4.56 5.00 1sxtA1 TYR 205 HB2 0.06 -0.02 0.07 -0.04 3.06 3.13 1sxtA1 TYR 205 HB3 0.17 0.01 0.09 -0.04 2.98 3.22 1sxtA1 TYR 205 HD2 0.04 0.03 0.02 -0.04 7.15 7.20 1sxtA1 TYR 205 HE2 0.01 0.04 -0.03 -0.04 6.85 6.83 1sxtA1 SER 206 H 0.07 0.24 0.12 -0.55 8.46 8.34 1sxtA1 SER 206 HA -0.09 0.02 0.34 -0.75 4.49 4.01 1sxtA1 SER 206 HB2 -0.33 0.02 0.04 -0.04 3.95 3.64 1sxtA1 SER 206 HB3 -0.26 0.09 -0.04 -0.04 3.93 3.68 1sxtA1 ASN 207 H -0.20 0.06 -0.40 -0.55 8.53 7.44 1sxtA1 ASN 207 HA -0.37 0.12 0.29 -0.75 4.76 4.05 1sxtA1 ASN 207 HB2 -0.12 0.15 0.03 -0.04 2.88 2.90 1sxtA1 ASN 207 HB3 -0.02 -0.12 0.01 -0.04 2.79 2.62 1sxtA1 ASN 207 HD21 0.11 -0.00 0.03 -0.04 7.03 7.14 1sxtA1 ASN 207 HD22 0.16 0.02 0.01 -0.04 7.74 7.90 1sxtA1 THR 208 H -0.02 0.25 -0.17 -0.55 8.28 7.79 1sxtA1 THR 208 HA -0.00 0.23 0.98 -0.75 4.39 4.85 1sxtA1 THR 208 HB -0.03 0.11 0.04 -0.04 4.32 4.41 1sxtA1 THR 208 HG23 0.02 -0.02 -0.10 -0.04 1.22 1.08 1sxtA1 LEU 209 H -0.04 0.33 0.05 -0.55 8.37 8.16 1sxtA1 LEU 209 HA -0.06 0.07 0.45 -0.75 4.35 4.06 1sxtA1 LEU 209 HB2 -0.03 -0.07 -0.14 -0.04 1.64 1.36 1sxtA1 LEU 209 HB3 -0.01 0.03 -0.15 -0.04 1.64 1.47 1sxtA1 LEU 209 HG -0.05 -0.02 -0.35 -0.04 1.64 1.18 1sxtA1 LEU 209 HD13 -0.04 -0.03 -0.48 -0.04 0.93 0.34 1sxtA1 LEU 209 HD23 -0.04 0.04 -0.34 -0.04 0.89 0.50 1sxtA1 LEU 210 H 0.00 0.45 -0.12 -0.55 8.37 8.16 1sxtA1 LEU 210 HA 0.08 0.08 0.46 -0.75 4.35 4.21 1sxtA1 LEU 210 HB2 0.33 0.28 0.01 -0.04 1.64 2.22 1sxtA1 LEU 210 HB3 0.46 -0.05 0.08 -0.04 1.64 2.10 1sxtA1 LEU 210 HG 0.05 -0.11 -0.01 -0.04 1.64 1.53 1sxtA1 LEU 210 HD13 0.37 0.04 -0.16 -0.04 0.93 1.14 1sxtA1 LEU 210 HD23 0.13 -0.00 -0.07 -0.04 0.89 0.91 1sxtA1 ARG 211 H -0.20 0.23 -0.85 -0.55 8.46 7.09 1sxtA1 ARG 211 HA -1.79 0.05 0.37 -0.75 4.34 2.22 1sxtA1 ARG 211 HB2 -0.31 0.13 0.10 -0.04 1.90 1.79 1sxtA1 ARG 211 HB3 -0.23 0.28 0.09 -0.04 1.80 1.90 1sxtA1 ARG 211 HG2 -0.21 -0.01 -0.15 -0.04 1.67 1.26 1sxtA1 ARG 211 HG3 -0.37 -0.07 0.08 -0.04 1.67 1.27 1sxtA1 ARG 211 HD2 -0.06 0.02 0.07 -0.04 3.22 3.21 1sxtA1 ARG 211 HD3 -0.06 -0.02 0.01 -0.04 3.22 3.11 1sxtA1 ILE 212 H -0.33 0.29 -0.36 -0.55 8.25 7.29 1sxtA1 ILE 212 HA -0.27 0.08 0.33 -0.75 4.18 3.57 1sxtA1 ILE 212 HB -0.64 -0.01 0.03 -0.04 1.89 1.22 1sxtA1 ILE 212 HG12 -0.62 0.07 0.01 -0.04 1.49 0.91 1sxtA1 ILE 212 HG13 -1.51 -0.04 -0.14 -0.04 1.21 -0.52 1sxtA1 ILE 212 HG23 -0.30 0.04 0.05 -0.04 0.93 0.68 1sxtA1 ILE 212 HD13 -0.70 -0.00 -0.06 -0.04 0.88 0.08 1sxtA1 TYR 213 H -0.21 0.34 -0.37 -0.55 8.29 7.50 1sxtA1 TYR 213 HA 0.03 0.05 0.47 -0.75 4.56 4.36 1sxtA1 TYR 213 HB2 0.09 0.20 0.05 -0.04 3.06 3.35 1sxtA1 TYR 213 HB3 0.08 -0.10 0.14 -0.04 2.98 3.06 1sxtA1 TYR 213 HD2 0.10 0.04 -0.00 -0.04 7.15 7.25 1sxtA1 TYR 213 HE2 0.22 0.02 -0.11 -0.04 6.85 6.94 1sxtA1 ARG 214 H -0.12 0.60 -0.47 -0.55 8.46 7.92 1sxtA1 ARG 214 HA 0.25 0.05 0.37 -0.75 4.34 4.25 1sxtA1 ARG 214 HB2 -0.33 0.06 0.13 -0.04 1.90 1.72 1sxtA1 ARG 214 HB3 -0.06 0.08 0.03 -0.04 1.80 1.82 1sxtA1 ARG 214 HG2 0.13 -0.17 -0.25 -0.04 1.67 1.35 1sxtA1 ARG 214 HG3 0.34 0.01 -0.20 -0.04 1.67 1.77 1sxtA1 ARG 214 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.19 1sxtA1 ARG 214 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 1sxtA1 ASP 215 H 0.09 0.24 -0.40 -0.55 8.40 7.78 1sxtA1 ASP 215 HA 0.12 0.04 0.65 -0.75 4.63 4.69 1sxtA1 ASP 215 HB2 0.08 0.02 0.15 -0.04 2.71 2.92 1sxtA1 ASP 215 HB3 0.06 0.05 0.10 -0.04 2.70 2.87 1sxtA1 ASN 216 H 0.21 0.46 -0.34 -0.55 8.53 8.31 1sxtA1 ASN 216 HA 0.18 -0.05 0.32 -0.75 4.76 4.46 1sxtA1 ASN 216 HB2 0.48 0.00 -0.01 -0.04 2.88 3.30 1sxtA1 ASN 216 HB3 0.25 0.10 0.14 -0.04 2.79 3.24 1sxtA1 ASN 216 HD21 0.06 0.51 0.11 -0.04 7.03 7.66 1sxtA1 ASN 216 HD22 0.20 -0.03 0.18 -0.04 7.74 8.05 1sxtA1 LYS 217 H 0.13 -0.01 -0.32 -0.55 8.42 7.66 1sxtA1 LYS 217 HA 0.07 0.13 0.39 -0.75 4.32 4.16 1sxtA1 LYS 217 HB2 0.08 0.04 0.03 -0.04 1.87 1.98 1sxtA1 LYS 217 HB3 0.08 -0.12 0.13 -0.04 1.79 1.84 1sxtA1 LYS 217 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 1sxtA1 LYS 217 HG3 0.01 0.02 -0.30 -0.04 1.46 1.15 1sxtA1 LYS 217 HD2 0.04 0.04 0.04 -0.04 1.69 1.77 1sxtA1 LYS 217 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 1sxtA1 LYS 217 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1sxtA1 LYS 217 HE3 0.02 0.10 -0.08 -0.04 2.99 2.99 1sxtA1 THR 218 H 0.06 0.21 0.26 -0.55 8.28 8.26 1sxtA1 THR 218 HA 0.01 0.08 0.81 -0.75 4.39 4.53 1sxtA1 ILE 219 H -0.00 0.70 0.20 -0.55 8.25 8.59 1sxtA1 ILE 219 HA 0.02 0.15 0.76 -0.75 4.18 4.36 1sxtA1 ILE 219 HB 0.02 0.01 0.04 -0.04 1.89 1.92 1sxtA1 ILE 219 HG12 -0.03 0.08 -0.08 -0.04 1.49 1.43 1sxtA1 ILE 219 HG13 0.01 0.03 -0.43 -0.04 1.21 0.78 1sxtA1 ILE 219 HG23 -0.00 -0.01 -0.23 -0.04 0.93 0.64 1sxtA1 ILE 219 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.70 1sxtA1 ASN 220 H 0.02 0.11 0.13 -0.55 8.53 8.24 1sxtA1 ASN 220 HA 0.02 0.15 0.62 -0.75 4.76 4.79 1sxtA1 ASN 220 HB2 0.02 -0.08 0.12 -0.04 2.88 2.90 1sxtA1 ASN 220 HB3 0.02 0.10 0.02 -0.04 2.79 2.89 1sxtA1 ASN 220 HD21 0.01 -0.03 0.02 -0.04 7.03 7.00 1sxtA1 ASN 220 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.69 1sxtA1 SER 221 H 0.02 0.76 0.40 -0.55 8.46 9.09 1sxtA1 SER 221 HA 0.03 0.08 0.48 -0.75 4.49 4.32 1sxtA1 SER 221 HB2 0.02 -0.07 -0.01 -0.04 3.95 3.85 1sxtA1 SER 221 HB3 0.01 -0.09 -0.03 -0.04 3.93 3.78 1sxtA1 GLU 222 H 0.02 0.05 0.08 -0.55 8.60 8.20 1sxtA1 GLU 222 HA 0.02 0.03 0.48 -0.75 4.29 4.06 1sxtA1 GLU 222 HB2 0.01 -0.00 0.14 -0.04 2.09 2.20 1sxtA1 GLU 222 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 1sxtA1 GLU 222 HG2 0.01 0.04 -0.17 -0.04 2.34 2.18 1sxtA1 GLU 222 HG3 0.01 -0.01 0.06 -0.04 2.34 2.35 1sxtA1 ASN 223 H 0.02 0.10 0.21 -0.55 8.53 8.31 1sxtA1 ASN 223 HA 0.03 0.02 0.39 -0.75 4.76 4.44 1sxtA1 ASN 223 HB2 0.02 0.12 -0.01 -0.04 2.88 2.96 1sxtA1 ASN 223 HB3 0.02 -0.00 0.18 -0.04 2.79 2.94 1sxtA1 ASN 223 HD21 0.01 -0.00 0.03 -0.04 7.03 7.02 1sxtA1 ASN 223 HD22 0.01 0.04 0.13 -0.04 7.74 7.88 1sxtA1 MET 224 H 0.06 0.31 -0.02 -0.55 8.47 8.27 1sxtA1 MET 224 HA 0.08 0.09 0.73 -0.75 4.52 4.66 1sxtA1 MET 224 HB2 0.02 0.10 0.21 -0.04 2.15 2.44 1sxtA1 MET 224 HB3 0.03 -0.02 -0.15 -0.04 2.03 1.84 1sxtA1 MET 224 HG2 0.04 0.37 0.17 -0.04 2.63 3.16 1sxtA1 MET 224 HG3 0.05 0.15 -0.02 -0.04 2.56 2.69 1sxtA1 MET 224 HE3 0.06 0.03 -0.18 -0.04 2.10 1.98 1sxtA1 HIS 225 H -0.14 0.56 0.29 -0.55 8.41 8.57 1sxtA1 HIS 225 HA 0.02 0.08 0.57 -0.75 4.63 4.54 1sxtA1 HIS 225 HB2 -0.00 0.59 0.39 -0.04 3.26 4.20 1sxtA1 HIS 225 HB3 0.01 -0.00 -0.06 -0.04 3.20 3.10 1sxtA1 HIS 225 HD2 0.00 -0.05 -0.22 -0.04 6.97 6.66 1sxtA1 HIS 225 HE1 0.24 -0.05 -0.10 -0.04 7.75 7.79 1sxtA1 ILE 226 H 0.12 0.81 0.37 -0.55 8.25 9.01 1sxtA1 ILE 226 HA -0.15 0.29 1.23 -0.75 4.18 4.79 1sxtA1 ILE 226 HB -0.06 -0.02 -0.01 -0.04 1.89 1.76 1sxtA1 ILE 226 HG12 -0.09 0.02 -0.15 -0.04 1.49 1.23 1sxtA1 ILE 226 HG13 0.02 -0.03 -0.45 -0.04 1.21 0.72 1sxtA1 ILE 226 HG23 -0.31 -0.01 -0.15 -0.04 0.93 0.42 1sxtA1 ILE 226 HD13 0.05 -0.02 -0.17 -0.04 0.88 0.70 1sxtA1 ASP 227 H -0.15 0.56 0.46 -0.55 8.40 8.72 1sxtA1 ASP 227 HA 0.03 0.23 1.08 -0.75 4.63 5.22 1sxtA1 ASP 227 HB2 0.07 -0.07 0.16 -0.04 2.71 2.82 1sxtA1 ASP 227 HB3 0.00 0.02 0.01 -0.04 2.70 2.69 1sxtA1 ILE 228 H -0.15 0.82 0.39 -0.55 8.25 8.77 1sxtA1 ILE 228 HA -0.07 0.31 1.20 -0.75 4.18 4.86 1sxtA1 ILE 228 HB -0.09 -0.01 0.11 -0.04 1.89 1.86 1sxtA1 ILE 228 HG12 -0.12 -0.01 -0.08 -0.04 1.49 1.24 1sxtA1 ILE 228 HG13 -0.11 -0.05 -0.40 -0.04 1.21 0.60 1sxtA1 ILE 228 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.66 1sxtA1 ILE 228 HD13 -0.02 -0.00 -0.13 -0.04 0.88 0.69 1sxtA1 TYR 229 H 0.13 0.62 0.35 -0.55 8.29 8.84 1sxtA1 TYR 229 HA -0.04 0.20 1.06 -0.75 4.56 5.03 1sxtA1 TYR 229 HB2 0.02 -0.10 0.20 -0.04 3.06 3.14 1sxtA1 TYR 229 HB3 -0.25 0.04 0.02 -0.04 2.98 2.75 1sxtA1 TYR 229 HD2 -0.11 0.05 -0.06 -0.04 7.15 6.99 1sxtA1 TYR 229 HE2 -0.41 0.01 -0.12 -0.04 6.85 6.29 1sxtA1 LEU 230 H -0.25 0.81 0.44 -0.55 8.37 8.82 1sxtA1 LEU 230 HA -0.15 0.22 1.11 -0.75 4.35 4.78 1sxtA1 LEU 230 HB2 -0.27 -0.07 0.12 -0.04 1.64 1.38 1sxtA1 LEU 230 HB3 -0.19 0.03 0.09 -0.04 1.64 1.53 1sxtA1 LEU 230 HG -0.26 -0.03 -0.22 -0.04 1.64 1.08 1sxtA1 LEU 230 HD13 -0.75 0.01 -0.08 -0.04 0.93 0.07 1sxtA1 LEU 230 HD23 -0.14 0.03 -0.18 -0.04 0.89 0.55 1sxtA1 TYR 231 H 0.08 0.62 0.39 -0.55 8.29 8.83 1sxtA1 TYR 231 HA 0.02 0.04 0.89 -0.75 4.56 4.76 1sxtA1 TYR 231 HB2 0.02 0.03 0.13 -0.04 3.06 3.20 1sxtA1 TYR 231 HB3 0.01 0.04 0.08 -0.04 2.98 3.06 1sxtA1 TYR 231 HD2 0.04 -0.00 -0.18 -0.04 7.15 6.96 1sxtA1 TYR 231 HE2 0.02 -0.03 -0.12 -0.04 6.85 6.68 1sxtA1 THR 232 H 0.08 0.19 0.09 -0.55 8.28 8.09 1sxtA1 THR 232 HA 0.05 0.13 0.83 -0.75 4.39 4.64 1sxtA1 THR 232 HB 0.03 0.11 0.09 -0.04 4.32 4.51 1sxtA1 THR 232 HG23 0.02 -0.02 -0.15 -0.04 1.22 1.03 1sxtA1 SER 233 H 0.09 0.16 -0.56 -0.55 8.46 7.60 1sxtA1 SER 233 HA 0.01 0.27 0.66 -0.75 4.49 4.68 1sxtA1 SER 233 HB2 0.03 0.02 -0.01 -0.04 3.95 3.94 1sxtA1 SER 233 HB3 0.01 0.06 0.01 -0.04 3.93 3.97