============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 7 1.000 39.155 88.039 63.801 -99.200 -91.000 PHE 13 1.000 38.059 83.791 62.125 -99.200 -91.000 PHE 20 1.000 43.361 76.565 59.632 -99.200 -91.000 PHE 29 1.000 38.983 78.074 64.819 -99.200 -91.000 PHE 58 1.000 40.418 88.749 68.212 -99.200 -91.000 TYR 61 0.840 39.459 87.422 72.940 -99.200 -91.000 HIS 65 0.900 33.138 81.470 83.305 -99.200 -91.000 PHE 103 1.000 31.129 89.334 58.105 -99.200 -91.000 TYR 114 0.840 26.063 86.675 56.680 -99.200 -91.000 PHE 124 1.000 45.362 69.621 73.208 -99.200 -91.000 TYR 132 0.840 61.911 71.962 65.203 -99.200 -91.000 PHE 143 1.000 58.171 76.533 51.514 -99.200 -91.000 PHE 167 1.000 63.702 74.531 49.237 -99.200 -91.000 PHE 183 1.000 69.851 87.761 50.101 -99.200 -91.000 HIS 187 0.900 61.620 94.099 51.052 -99.200 -91.000 PHE 203 1.000 59.626 67.676 54.655 -99.200 -91.000 TYR 207 0.840 50.455 65.249 52.603 -99.200 -91.000 PHE 233 1.000 57.274 73.065 55.858 -99.200 -91.000 PHE 235 1.000 53.291 80.563 55.901 -99.200 -91.000 PHE 241 1.000 52.053 79.928 66.772 -99.200 -91.000 PHE 244 1.000 50.198 75.239 57.519 -99.200 -91.000 PHE 245 1.000 54.203 71.522 64.648 -99.200 -91.000 PHE 250 1.000 57.077 54.786 55.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sxjG1 ALA -1 HA -0.02 -0.06 0.15 -0.75 4.34 3.66 1sxjG1 ALA -1 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 1sxjG1 SER 0 H -0.03 0.23 0.02 -0.55 8.46 8.13 1sxjG1 SER 0 HA -0.03 0.04 0.45 -0.75 4.49 4.20 1sxjG1 SER 0 HB2 -0.06 0.29 -0.01 -0.04 3.95 4.12 1sxjG1 SER 0 HB3 -0.04 0.04 -0.29 -0.04 3.93 3.59 1sxjG1 LEU 2 HA -0.23 -0.27 0.41 -0.75 4.35 3.51 1sxjG1 LEU 2 HB2 -0.12 0.05 0.09 -0.04 1.64 1.62 1sxjG1 LEU 2 HB3 -0.09 0.06 0.21 -0.04 1.64 1.79 1sxjG1 LEU 2 HG -0.15 -0.05 -0.38 -0.04 1.64 1.02 1sxjG1 LEU 2 HD13 -0.37 -0.03 -0.13 -0.04 0.93 0.36 1sxjG1 LEU 2 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.73 1sxjG1 GLU 3 H -0.36 -0.12 0.06 -0.55 8.60 7.64 1sxjG1 GLU 3 HA -0.17 0.52 0.87 -0.75 4.29 4.76 1sxjG1 GLU 3 HB2 -0.12 0.06 -0.22 -0.04 2.09 1.78 1sxjG1 GLU 3 HB3 -0.16 -0.12 0.11 -0.04 1.99 1.78 1sxjG1 GLU 3 HG2 -0.11 0.03 -0.26 -0.04 2.34 1.96 1sxjG1 GLU 3 HG3 -0.08 0.07 -0.03 -0.04 2.34 2.25 1sxjG1 ALA 4 H -0.26 0.33 0.18 -0.55 8.40 8.10 1sxjG1 ALA 4 HA -0.36 0.24 1.02 -0.75 4.34 4.49 1sxjG1 ALA 4 HB3 -0.72 -0.02 0.05 -0.04 1.41 0.68 1sxjG1 LYS 5 H 0.07 0.39 0.21 -0.55 8.42 8.54 1sxjG1 LYS 5 HA 0.02 0.26 1.03 -0.75 4.32 4.88 1sxjG1 LYS 5 HB2 -0.01 0.04 -0.17 -0.04 1.87 1.69 1sxjG1 LYS 5 HB3 0.04 -0.10 0.10 -0.04 1.79 1.79 1sxjG1 LYS 5 HG2 0.05 -0.00 -0.29 -0.04 1.46 1.18 1sxjG1 LYS 5 HG3 0.02 0.11 -0.22 -0.04 1.46 1.34 1sxjG1 LYS 5 HD2 0.01 0.00 -0.11 -0.04 1.69 1.55 1sxjG1 LYS 5 HD3 0.02 -0.04 -0.12 -0.04 1.68 1.50 1sxjG1 LYS 5 HE2 0.03 -0.00 -0.10 -0.04 2.99 2.88 1sxjG1 LYS 5 HE3 0.02 0.05 -0.09 -0.04 2.99 2.93 1sxjG1 PHE 6 H 0.11 0.38 0.13 -0.55 8.34 8.40 1sxjG1 PHE 6 HA -0.14 0.03 0.47 -0.75 4.62 4.23 1sxjG1 PHE 6 HB2 -0.02 0.06 0.11 -0.04 3.15 3.26 1sxjG1 PHE 6 HB3 -0.04 0.09 -0.12 -0.04 3.06 2.94 1sxjG1 PHE 6 HD2 -0.20 0.05 0.00 -0.04 7.28 7.10 1sxjG1 PHE 6 HE2 -0.66 0.01 -0.06 -0.04 7.38 6.63 1sxjG1 PHE 6 HZ -0.60 0.03 -0.06 -0.04 7.32 6.64 1sxjG1 GLU 7 H 0.03 0.44 0.39 -0.55 8.60 8.92 1sxjG1 GLU 7 HA 0.05 0.04 0.46 -0.75 4.29 4.09 1sxjG1 GLU 7 HB2 0.01 0.09 0.08 -0.04 2.09 2.22 1sxjG1 GLU 7 HB3 0.03 -0.08 0.17 -0.04 1.99 2.07 1sxjG1 GLU 7 HG2 0.03 -0.03 -0.07 -0.04 2.34 2.23 1sxjG1 GLU 7 HG3 0.03 0.00 0.05 -0.04 2.34 2.37 1sxjG1 GLU 8 H 0.09 0.12 -0.04 -0.55 8.60 8.22 1sxjG1 GLU 8 HA 0.05 0.26 0.95 -0.75 4.29 4.80 1sxjG1 GLU 8 HB2 0.02 -0.05 0.12 -0.04 2.09 2.14 1sxjG1 GLU 8 HB3 0.02 -0.06 0.01 -0.04 1.99 1.92 1sxjG1 GLU 8 HG2 0.03 0.10 -0.01 -0.04 2.34 2.43 1sxjG1 GLU 8 HG3 0.03 -0.02 -0.18 -0.04 2.34 2.13 1sxjG1 ALA 9 H 0.07 0.41 0.25 -0.55 8.40 8.58 1sxjG1 ALA 9 HA 0.05 0.00 0.46 -0.75 4.34 4.09 1sxjG1 ALA 9 HB3 0.15 0.08 0.13 -0.04 1.41 1.73 1sxjG1 SER 10 H 0.03 0.17 -0.03 -0.55 8.46 8.09 1sxjG1 SER 10 HA 0.00 0.12 0.27 -0.75 4.49 4.12 1sxjG1 SER 10 HB2 0.00 -0.03 -0.02 -0.04 3.95 3.86 1sxjG1 SER 10 HB3 -0.00 0.04 0.04 -0.04 3.93 3.96 1sxjG1 LEU 11 H -0.04 0.20 -0.77 -0.55 8.37 7.22 1sxjG1 LEU 11 HA -0.03 0.06 0.39 -0.75 4.35 4.01 1sxjG1 LEU 11 HB2 -0.02 -0.05 0.11 -0.04 1.64 1.64 1sxjG1 LEU 11 HB3 -0.14 0.15 0.21 -0.04 1.64 1.82 1sxjG1 LEU 11 HG -0.05 -0.01 -0.20 -0.04 1.64 1.35 1sxjG1 LEU 11 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1sxjG1 LEU 11 HD23 0.05 -0.01 0.06 -0.04 0.89 0.94 1sxjG1 PHE 12 H -0.47 0.29 0.07 -0.55 8.34 7.67 1sxjG1 PHE 12 HA -0.35 -0.00 0.29 -0.75 4.62 3.80 1sxjG1 PHE 12 HB2 -2.09 -0.03 0.11 -0.04 3.15 1.11 1sxjG1 PHE 12 HB3 -0.47 0.09 0.01 -0.04 3.06 2.65 1sxjG1 PHE 12 HD2 -0.01 -0.01 -0.04 -0.04 7.28 7.17 1sxjG1 PHE 12 HE2 0.24 0.01 -0.10 -0.04 7.38 7.49 1sxjG1 PHE 12 HZ -0.08 0.03 -0.10 -0.04 7.32 7.13 1sxjG1 LYS 13 H -0.09 0.26 -0.61 -0.55 8.42 7.43 1sxjG1 LYS 13 HA -0.20 0.04 0.41 -0.75 4.32 3.81 1sxjG1 LYS 13 HB2 -0.05 0.03 -0.04 -0.04 1.87 1.77 1sxjG1 LYS 13 HB3 -0.05 0.15 0.11 -0.04 1.79 1.96 1sxjG1 LYS 13 HG2 -0.07 -0.04 -0.26 -0.04 1.46 1.05 1sxjG1 LYS 13 HG3 -0.09 -0.01 -0.10 -0.04 1.46 1.21 1sxjG1 LYS 13 HD2 -0.04 -0.04 -0.06 -0.04 1.69 1.51 1sxjG1 LYS 13 HD3 -0.06 -0.00 -0.10 -0.04 1.68 1.48 1sxjG1 LYS 13 HE2 -0.05 0.04 -0.40 -0.04 2.99 2.54 1sxjG1 LYS 13 HE3 -0.01 -0.08 -0.14 -0.04 2.99 2.72 1sxjG1 ARG 14 H -0.05 0.66 0.12 -0.55 8.46 8.64 1sxjG1 ARG 14 HA -0.04 0.00 0.30 -0.75 4.34 3.85 1sxjG1 ARG 14 HB2 -0.01 0.05 0.12 -0.04 1.90 2.02 1sxjG1 ARG 14 HB3 -0.02 -0.01 -0.07 -0.04 1.80 1.66 1sxjG1 ARG 14 HG2 -0.03 -0.06 0.04 -0.04 1.67 1.57 1sxjG1 ARG 14 HG3 -0.02 0.25 0.08 -0.04 1.67 1.94 1sxjG1 ARG 14 HD2 -0.02 0.05 0.02 -0.04 3.22 3.23 1sxjG1 ARG 14 HD3 -0.01 -0.09 -0.01 -0.04 3.22 3.07 1sxjG1 ILE 15 H 0.00 0.60 -0.38 -0.55 8.25 7.92 1sxjG1 ILE 15 HA 0.12 0.01 0.31 -0.75 4.18 3.86 1sxjG1 ILE 15 HB 0.19 0.15 -0.00 -0.04 1.89 2.19 1sxjG1 ILE 15 HG12 0.05 0.44 -0.15 -0.04 1.49 1.79 1sxjG1 ILE 15 HG13 0.16 -0.11 -0.19 -0.04 1.21 1.03 1sxjG1 ILE 15 HG23 0.29 -0.03 -0.13 -0.04 0.93 1.02 1sxjG1 ILE 15 HD13 0.09 -0.03 -0.10 -0.04 0.88 0.81 1sxjG1 ILE 16 H -0.11 0.50 -0.21 -0.55 8.25 7.87 1sxjG1 ILE 16 HA -0.13 0.09 0.67 -0.75 4.18 4.06 1sxjG1 ILE 16 HB -0.40 0.00 0.03 -0.04 1.89 1.48 1sxjG1 ILE 16 HG12 -0.33 -0.02 -0.13 -0.04 1.49 0.97 1sxjG1 ILE 16 HG13 -0.40 -0.05 -0.00 -0.04 1.21 0.72 1sxjG1 ILE 16 HG23 -0.30 0.04 0.09 -0.04 0.93 0.73 1sxjG1 ILE 16 HD13 -0.28 -0.01 -0.10 -0.04 0.88 0.44 1sxjG1 ASP 17 H -0.09 0.85 0.05 -0.55 8.40 8.66 1sxjG1 ASP 17 HA -0.11 -0.01 0.42 -0.75 4.63 4.19 1sxjG1 ASP 17 HB2 -0.05 0.07 -0.01 -0.04 2.71 2.68 1sxjG1 ASP 17 HB3 -0.05 -0.01 -0.01 -0.04 2.70 2.59 1sxjG1 GLY 18 H 0.06 0.13 -0.94 -0.55 8.43 7.14 1sxjG1 GLY 18 HA2 0.08 0.17 0.16 -0.51 4.01 3.91 1sxjG1 GLY 18 HA3 0.22 0.06 0.14 -0.51 4.01 3.92 1sxjG1 PHE 19 H -0.02 0.34 -0.43 -0.55 8.34 7.67 1sxjG1 PHE 19 HA 0.17 0.13 0.50 -0.75 4.62 4.67 1sxjG1 PHE 19 HB2 0.08 -0.12 0.10 -0.04 3.15 3.17 1sxjG1 PHE 19 HB3 0.11 0.12 -0.24 -0.04 3.06 3.00 1sxjG1 PHE 19 HD2 0.03 -0.05 -0.15 -0.04 7.28 7.07 1sxjG1 PHE 19 HE2 0.06 0.04 -0.15 -0.04 7.38 7.29 1sxjG1 PHE 19 HZ 0.13 -0.04 -0.16 -0.04 7.32 7.20 1sxjG1 LYS 20 H -0.18 0.32 -0.00 -0.55 8.42 8.00 1sxjG1 LYS 20 HA -0.24 0.18 0.56 -0.75 4.32 4.07 1sxjG1 LYS 20 HB2 -0.16 -0.06 0.08 -0.04 1.87 1.69 1sxjG1 LYS 20 HB3 -0.33 0.06 0.06 -0.04 1.79 1.54 1sxjG1 LYS 20 HG2 -0.15 -0.04 -0.11 -0.04 1.46 1.11 1sxjG1 LYS 20 HG3 -0.13 0.02 0.12 -0.04 1.46 1.43 1sxjG1 LYS 20 HD2 -0.06 0.01 -0.52 -0.04 1.69 1.07 1sxjG1 LYS 20 HD3 -0.08 -0.04 -0.12 -0.04 1.68 1.40 1sxjG1 LYS 20 HE2 -0.06 0.08 -0.03 -0.04 2.99 2.93 1sxjG1 LYS 20 HE3 -0.05 -0.03 -0.09 -0.04 2.99 2.77 1sxjG1 ASP 21 H 0.04 0.01 -0.66 -0.55 8.40 7.24 1sxjG1 ASP 21 HA -0.00 0.22 0.83 -0.75 4.63 4.92 1sxjG1 ASP 21 HB2 0.03 0.03 -0.04 -0.04 2.71 2.69 1sxjG1 ASP 21 HB3 0.01 -0.02 -0.05 -0.04 2.70 2.61 1sxjG1 CYS 22 H 0.12 0.15 -0.05 -0.55 8.50 8.17 1sxjG1 CYS 22 HA 0.10 0.17 0.86 -0.75 4.58 4.96 1sxjG1 CYS 22 HB2 0.19 -0.10 0.05 -0.04 2.97 3.06 1sxjG1 CYS 22 HB3 0.17 0.00 -0.00 -0.04 2.97 3.09 1sxjG1 VAL 23 H 0.10 0.32 -0.00 -0.55 8.24 8.11 1sxjG1 VAL 23 HA 0.10 0.11 0.87 -0.75 4.13 4.46 1sxjG1 VAL 23 HB 0.26 0.13 -0.03 -0.04 2.12 2.43 1sxjG1 VAL 23 HG13 0.15 -0.02 -0.34 -0.04 0.97 0.72 1sxjG1 VAL 23 HG23 0.16 0.01 -0.30 -0.04 0.95 0.78 1sxjG1 GLN 24 H 0.07 0.11 0.08 -0.55 8.47 8.17 1sxjG1 GLN 24 HA 0.01 0.21 0.87 -0.75 4.36 4.69 1sxjG1 GLN 24 HB2 0.04 -0.05 0.15 -0.04 2.15 2.26 1sxjG1 GLN 24 HB3 0.02 -0.01 -0.01 -0.04 2.02 1.99 1sxjG1 GLN 24 HG2 0.02 0.07 -0.13 -0.04 2.40 2.32 1sxjG1 GLN 24 HG3 0.04 -0.02 -0.24 -0.04 2.39 2.12 1sxjG1 GLN 24 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.92 1sxjG1 GLN 24 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 1sxjG1 LEU 25 H 0.06 0.11 0.15 -0.55 8.37 8.15 1sxjG1 LEU 25 HA 0.07 0.18 0.87 -0.75 4.35 4.72 1sxjG1 LEU 25 HB2 0.06 -0.03 0.11 -0.04 1.64 1.74 1sxjG1 LEU 25 HB3 0.07 0.03 -0.06 -0.04 1.64 1.65 1sxjG1 LEU 25 HG 0.04 0.09 -0.05 -0.04 1.64 1.68 1sxjG1 LEU 25 HD13 0.04 0.02 -0.14 -0.04 0.93 0.81 1sxjG1 LEU 25 HD23 0.04 -0.04 -0.00 -0.04 0.89 0.84 1sxjG1 VAL 26 H 0.16 0.30 0.17 -0.55 8.24 8.32 1sxjG1 VAL 26 HA 0.15 0.11 0.74 -0.75 4.13 4.38 1sxjG1 VAL 26 HB 0.24 0.05 -0.25 -0.04 2.12 2.12 1sxjG1 VAL 26 HG13 0.39 0.01 -0.19 -0.04 0.97 1.14 1sxjG1 VAL 26 HG23 0.17 0.00 -0.41 -0.04 0.95 0.68 1sxjG1 ASN 27 H 0.14 0.20 0.11 -0.55 8.53 8.43 1sxjG1 ASN 27 HA 0.24 0.15 0.65 -0.75 4.76 5.05 1sxjG1 ASN 27 HB2 0.11 0.01 0.17 -0.04 2.88 3.13 1sxjG1 ASN 27 HB3 0.11 0.01 -0.10 -0.04 2.79 2.77 1sxjG1 ASN 27 HD21 0.08 -0.01 0.02 -0.04 7.03 7.07 1sxjG1 ASN 27 HD22 0.11 -0.01 -0.19 -0.04 7.74 7.62 1sxjG1 PHE 28 H 0.45 0.53 0.09 -0.55 8.34 8.85 1sxjG1 PHE 28 HA 0.11 0.17 0.80 -0.75 4.62 4.95 1sxjG1 PHE 28 HB2 0.12 0.07 0.25 -0.04 3.15 3.55 1sxjG1 PHE 28 HB3 0.12 -0.01 -0.05 -0.04 3.06 3.09 1sxjG1 PHE 28 HD2 0.19 0.01 -0.21 -0.04 7.28 7.24 1sxjG1 PHE 28 HE2 0.35 -0.02 -0.17 -0.04 7.38 7.49 1sxjG1 PHE 28 HZ 0.30 0.01 -0.15 -0.04 7.32 7.43 1sxjG1 GLN 29 H 0.06 0.66 0.37 -0.55 8.47 9.01 1sxjG1 GLN 29 HA 0.07 0.07 0.64 -0.75 4.36 4.39 1sxjG1 GLN 29 HB2 0.03 -0.07 0.22 -0.04 2.15 2.29 1sxjG1 GLN 29 HB3 0.02 -0.01 0.03 -0.04 2.02 2.02 1sxjG1 GLN 29 HG2 0.05 0.15 0.16 -0.04 2.40 2.72 1sxjG1 GLN 29 HG3 0.04 -0.05 0.02 -0.04 2.39 2.36 1sxjG1 GLN 29 HE21 -0.08 -0.01 -0.02 -0.04 6.97 6.81 1sxjG1 GLN 29 HE22 -0.11 -0.01 -0.00 -0.04 7.69 7.53 1sxjG1 CYS 30 H 0.07 0.64 0.42 -0.55 8.50 9.08 1sxjG1 CYS 30 HA 0.10 0.20 1.08 -0.75 4.58 5.21 1sxjG1 CYS 30 HB2 0.04 -0.01 0.23 -0.04 2.97 3.19 1sxjG1 CYS 30 HB3 0.06 0.02 0.02 -0.04 2.97 3.02 1sxjG1 LYS 31 H 0.10 0.60 0.29 -0.55 8.42 8.85 1sxjG1 LYS 31 HA 0.05 0.18 0.62 -0.75 4.32 4.42 1sxjG1 LYS 31 HB2 0.03 -0.06 -0.01 -0.04 1.87 1.79 1sxjG1 LYS 31 HB3 0.03 -0.12 0.17 -0.04 1.79 1.83 1sxjG1 LYS 31 HG2 0.02 0.03 -0.04 -0.04 1.46 1.43 1sxjG1 LYS 31 HG3 0.03 -0.07 -0.97 -0.04 1.46 0.41 1sxjG1 LYS 31 HD2 0.02 -0.01 -0.12 -0.04 1.69 1.54 1sxjG1 LYS 31 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.59 1sxjG1 LYS 31 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 1sxjG1 LYS 31 HE3 0.01 -0.02 -0.18 -0.04 2.99 2.75 1sxjG1 GLU 32 H 0.04 0.08 0.14 -0.55 8.60 8.31 1sxjG1 GLU 32 HA 0.09 0.32 0.44 -0.75 4.29 4.39 1sxjG1 GLU 32 HB2 0.02 -0.16 0.20 -0.04 2.09 2.11 1sxjG1 GLU 32 HB3 0.02 0.02 0.04 -0.04 1.99 2.03 1sxjG1 GLU 32 HG2 0.00 0.19 0.14 -0.04 2.34 2.63 1sxjG1 GLU 32 HG3 0.01 -0.04 0.16 -0.04 2.34 2.43 1sxjG1 ASP 33 H 0.00 0.00 -0.02 -0.55 8.40 7.84 1sxjG1 ASP 33 HA -0.06 0.09 0.51 -0.75 4.63 4.42 1sxjG1 ASP 33 HB2 -0.04 -0.03 0.03 -0.04 2.71 2.62 1sxjG1 ASP 33 HB3 -0.02 0.00 0.10 -0.04 2.70 2.74 1sxjG1 GLY 34 H -0.06 0.10 -0.17 -0.55 8.43 7.75 1sxjG1 GLY 34 HA2 -0.62 0.09 0.30 -0.51 4.01 3.27 1sxjG1 GLY 34 HA3 -0.18 0.14 0.57 -0.51 4.01 4.02 1sxjG1 ILE 35 H -0.01 0.70 0.33 -0.55 8.25 8.71 1sxjG1 ILE 35 HA 0.07 0.36 1.14 -0.75 4.18 5.00 1sxjG1 ILE 35 HB 0.18 -0.09 0.11 -0.04 1.89 2.06 1sxjG1 ILE 35 HG12 0.16 0.07 -0.13 -0.04 1.49 1.55 1sxjG1 ILE 35 HG13 0.10 -0.06 -0.21 -0.04 1.21 1.00 1sxjG1 ILE 35 HG23 0.28 0.01 -0.24 -0.04 0.93 0.94 1sxjG1 ILE 35 HD13 0.19 -0.01 -0.10 -0.04 0.88 0.93 1sxjG1 ILE 36 H 0.03 0.76 0.35 -0.55 8.25 8.84 1sxjG1 ILE 36 HA -0.09 0.15 0.89 -0.75 4.18 4.38 1sxjG1 ILE 36 HB -0.02 -0.02 -0.07 -0.04 1.89 1.74 1sxjG1 ILE 36 HG12 0.02 -0.04 -0.20 -0.04 1.49 1.22 1sxjG1 ILE 36 HG13 -0.03 0.17 0.14 -0.04 1.21 1.44 1sxjG1 ILE 36 HG23 0.03 0.02 0.06 -0.04 0.93 0.99 1sxjG1 ILE 36 HD13 0.07 -0.01 -0.03 -0.04 0.88 0.86 1sxjG1 ALA 37 H -0.14 0.41 0.16 -0.55 8.40 8.29 1sxjG1 ALA 37 HA -0.07 0.09 0.73 -0.75 4.34 4.33 1sxjG1 ALA 37 HB3 -0.50 -0.00 -0.10 -0.04 1.41 0.76 1sxjG1 GLN 38 H -0.00 0.23 0.28 -0.55 8.47 8.43 1sxjG1 GLN 38 HA -0.12 0.47 1.29 -0.75 4.36 5.25 1sxjG1 GLN 38 HB2 -0.14 0.02 0.07 -0.04 2.15 2.06 1sxjG1 GLN 38 HB3 -0.10 -0.04 0.03 -0.04 2.02 1.88 1sxjG1 GLN 38 HG2 0.04 -0.02 0.11 -0.04 2.40 2.48 1sxjG1 GLN 38 HG3 -0.04 -0.01 -0.16 -0.04 2.39 2.14 1sxjG1 GLN 38 HE21 -1.10 0.36 0.12 -0.04 6.97 6.30 1sxjG1 GLN 38 HE22 -0.62 -0.01 0.04 -0.04 7.69 7.05 1sxjG1 ALA 39 H -0.06 0.66 0.39 -0.55 8.40 8.84 1sxjG1 ALA 39 HA 0.03 0.03 0.74 -0.75 4.34 4.38 1sxjG1 ALA 39 HB3 0.09 0.03 -0.01 -0.04 1.41 1.48 1sxjG1 VAL 40 H 0.03 0.12 0.21 -0.55 8.24 8.04 1sxjG1 VAL 40 HA 0.01 0.12 0.85 -0.75 4.13 4.36 1sxjG1 VAL 40 HB 0.02 -0.00 0.15 -0.04 2.12 2.25 1sxjG1 VAL 40 HG13 0.01 0.08 0.00 -0.04 0.97 1.02 1sxjG1 VAL 40 HG23 -0.02 -0.00 0.02 -0.04 0.95 0.91 1sxjG1 ASP 41 H 0.04 0.34 0.33 -0.55 8.40 8.57 1sxjG1 ASP 41 HA 0.09 0.26 0.54 -0.75 4.63 4.77 1sxjG1 ASP 41 HB2 0.07 0.25 0.35 -0.04 2.71 3.34 1sxjG1 ASP 41 HB3 0.03 -0.41 0.24 -0.04 2.70 2.52 1sxjG1 ASP 42 H 0.09 0.33 0.30 -0.55 8.40 8.57 1sxjG1 ASP 42 HA 0.05 0.14 0.54 -0.75 4.63 4.62 1sxjG1 ASP 42 HB2 0.07 0.09 0.21 -0.04 2.71 3.03 1sxjG1 ASP 42 HB3 0.06 0.01 0.02 -0.04 2.70 2.75 1sxjG1 SER 43 H 0.10 0.02 -0.01 -0.55 8.46 8.03 1sxjG1 SER 43 HA 0.07 0.21 0.61 -0.75 4.49 4.62 1sxjG1 SER 43 HB2 0.13 0.06 0.12 -0.04 3.95 4.22 1sxjG1 SER 43 HB3 0.14 0.03 0.08 -0.04 3.93 4.14 1sxjG1 ARG 44 H 0.04 0.13 -0.81 -0.55 8.46 7.27 1sxjG1 ARG 44 HA 0.01 0.04 0.23 -0.75 4.34 3.87 1sxjG1 ARG 44 HB2 0.02 0.18 0.00 -0.04 1.90 2.06 1sxjG1 ARG 44 HB3 0.01 -0.03 0.17 -0.04 1.80 1.91 1sxjG1 ARG 44 HG2 0.03 0.04 -0.03 -0.04 1.67 1.67 1sxjG1 ARG 44 HG3 0.03 0.08 -0.33 -0.04 1.67 1.42 1sxjG1 ARG 44 HD2 0.03 0.00 -0.02 -0.04 3.22 3.18 1sxjG1 ARG 44 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.17 1sxjG1 VAL 45 H -0.06 -0.18 -0.10 -0.55 8.24 7.36 1sxjG1 VAL 45 HA -0.09 0.28 0.96 -0.75 4.13 4.53 1sxjG1 VAL 45 HB -0.56 -0.12 0.02 -0.04 2.12 1.42 1sxjG1 VAL 45 HG13 -0.58 -0.00 -0.01 -0.04 0.97 0.34 1sxjG1 VAL 45 HG23 -0.09 0.08 -0.14 -0.04 0.95 0.75 1sxjG1 LEU 46 H -0.06 -0.12 0.20 -0.55 8.37 7.84 1sxjG1 LEU 46 HA 0.03 0.46 1.21 -0.75 4.35 5.31 1sxjG1 LEU 46 HB2 -0.03 -0.02 -0.00 -0.04 1.64 1.55 1sxjG1 LEU 46 HB3 0.08 -0.12 0.16 -0.04 1.64 1.72 1sxjG1 LEU 46 HG 0.20 0.03 -0.37 -0.04 1.64 1.45 1sxjG1 LEU 46 HD13 0.27 0.06 -0.16 -0.04 0.93 1.05 1sxjG1 LEU 46 HD23 0.35 0.00 -0.07 -0.04 0.89 1.13 1sxjG1 LEU 47 H 0.15 0.79 0.40 -0.55 8.37 9.16 1sxjG1 LEU 47 HA 0.01 0.12 0.97 -0.75 4.35 4.70 1sxjG1 LEU 47 HB2 -0.04 -0.00 0.01 -0.04 1.64 1.57 1sxjG1 LEU 47 HB3 0.06 0.02 0.18 -0.04 1.64 1.86 1sxjG1 LEU 47 HG -0.12 0.04 -0.42 -0.04 1.64 1.09 1sxjG1 LEU 47 HD13 -0.12 -0.00 -0.15 -0.04 0.93 0.62 1sxjG1 LEU 47 HD23 -0.54 -0.00 -0.11 -0.04 0.89 0.19 1sxjG1 VAL 48 H -0.03 0.66 0.32 -0.55 8.24 8.64 1sxjG1 VAL 48 HA -0.19 0.30 1.22 -0.75 4.13 4.70 1sxjG1 VAL 48 HB -0.10 0.00 0.15 -0.04 2.12 2.13 1sxjG1 VAL 48 HG13 -0.76 0.02 -0.16 -0.04 0.97 0.03 1sxjG1 VAL 48 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.69 1sxjG1 SER 49 H -0.13 0.76 0.37 -0.55 8.46 8.91 1sxjG1 SER 49 HA -0.13 0.22 1.23 -0.75 4.49 5.06 1sxjG1 SER 49 HB2 -0.02 -0.07 -0.12 -0.04 3.95 3.70 1sxjG1 SER 49 HB3 0.23 -0.04 0.06 -0.04 3.93 4.15 1sxjG1 LEU 50 H -0.18 0.72 0.42 -0.55 8.37 8.79 1sxjG1 LEU 50 HA -0.18 0.29 1.14 -0.75 4.35 4.84 1sxjG1 LEU 50 HB2 -0.40 0.02 -0.01 -0.04 1.64 1.21 1sxjG1 LEU 50 HB3 -0.28 -0.01 0.11 -0.04 1.64 1.42 1sxjG1 LEU 50 HG -0.09 -0.05 -0.10 -0.04 1.64 1.35 1sxjG1 LEU 50 HD13 -0.03 0.07 0.03 -0.04 0.93 0.96 1sxjG1 LEU 50 HD23 0.07 -0.00 -0.14 -0.04 0.89 0.78 1sxjG1 GLU 51 H -0.29 0.30 0.20 -0.55 8.60 8.27 1sxjG1 GLU 51 HA -0.23 0.16 0.74 -0.75 4.29 4.21 1sxjG1 GLU 51 HB2 -0.85 0.10 -0.17 -0.04 2.09 1.13 1sxjG1 GLU 51 HB3 -1.34 -0.13 0.17 -0.04 1.99 0.65 1sxjG1 GLU 51 HG2 -0.24 0.01 -0.18 -0.04 2.34 1.89 1sxjG1 GLU 51 HG3 -0.19 0.02 0.00 -0.04 2.34 2.13 1sxjG1 ILE 52 H -0.05 1.10 0.36 -0.55 8.25 9.11 1sxjG1 ILE 52 HA -0.01 0.10 0.98 -0.75 4.18 4.50 1sxjG1 ILE 52 HB 0.16 -0.08 0.24 -0.04 1.89 2.16 1sxjG1 ILE 52 HG12 0.10 -0.03 -0.14 -0.04 1.49 1.38 1sxjG1 ILE 52 HG13 0.30 0.01 -0.07 -0.04 1.21 1.41 1sxjG1 ILE 52 HG23 0.17 0.01 -0.11 -0.04 0.93 0.95 1sxjG1 ILE 52 HD13 0.12 0.03 -0.13 -0.04 0.88 0.87 1sxjG1 GLY 53 H -0.03 0.66 0.29 -0.55 8.43 8.81 1sxjG1 GLY 53 HA2 -0.06 0.07 0.58 -0.51 4.01 4.08 1sxjG1 GLY 53 HA3 -0.03 0.10 0.45 -0.51 4.01 4.02 1sxjG1 VAL 54 H -0.12 0.43 0.36 -0.55 8.24 8.36 1sxjG1 VAL 54 HA -0.21 -0.01 0.41 -0.75 4.13 3.56 1sxjG1 VAL 54 HB -0.29 0.55 0.37 -0.04 2.12 2.71 1sxjG1 VAL 54 HG13 -0.05 -0.05 0.03 -0.04 0.97 0.86 1sxjG1 VAL 54 HG23 -0.09 -0.02 0.17 -0.04 0.95 0.96 1sxjG1 GLU 55 H -0.01 0.02 -0.82 -0.55 8.60 7.25 1sxjG1 GLU 55 HA 0.02 0.24 0.73 -0.75 4.29 4.53 1sxjG1 GLU 55 HB2 0.00 -0.03 0.04 -0.04 2.09 2.06 1sxjG1 GLU 55 HB3 -0.00 0.01 0.01 -0.04 1.99 1.97 1sxjG1 GLU 55 HG2 0.01 -0.00 0.05 -0.04 2.34 2.36 1sxjG1 GLU 55 HG3 0.01 -0.02 0.13 -0.04 2.34 2.41 1sxjG1 ALA 56 H -0.02 0.38 -0.22 -0.55 8.40 7.99 1sxjG1 ALA 56 HA -0.10 0.17 0.80 -0.75 4.34 4.45 1sxjG1 ALA 56 HB3 -0.29 -0.02 0.04 -0.04 1.41 1.09 1sxjG1 PHE 57 H 0.12 0.30 -0.21 -0.55 8.34 8.01 1sxjG1 PHE 57 HA -0.07 0.11 1.00 -0.75 4.62 4.90 1sxjG1 PHE 57 HB2 -0.01 0.10 -0.16 -0.04 3.15 3.04 1sxjG1 PHE 57 HB3 -0.09 -0.02 -0.09 -0.04 3.06 2.81 1sxjG1 PHE 57 HD2 -0.40 -0.02 -0.18 -0.04 7.28 6.64 1sxjG1 PHE 57 HE2 -0.90 0.04 -0.19 -0.04 7.38 6.29 1sxjG1 PHE 57 HZ -0.25 0.01 -0.11 -0.04 7.32 6.93 1sxjG1 GLN 58 H 0.08 0.54 0.22 -0.55 8.47 8.77 1sxjG1 GLN 58 HA 0.05 0.03 0.40 -0.75 4.36 4.08 1sxjG1 GLN 58 HB2 0.04 -0.04 0.11 -0.04 2.15 2.22 1sxjG1 GLN 58 HB3 0.05 0.13 0.06 -0.04 2.02 2.22 1sxjG1 GLN 58 HG2 0.03 0.00 -0.09 -0.04 2.40 2.30 1sxjG1 GLN 58 HG3 0.03 -0.03 0.11 -0.04 2.39 2.46 1sxjG1 GLN 58 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.92 1sxjG1 GLN 58 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 1sxjG1 GLU 59 H 0.14 0.00 -0.65 -0.55 8.60 7.54 1sxjG1 GLU 59 HA 0.05 0.09 0.39 -0.75 4.29 4.06 1sxjG1 GLU 59 HB2 0.01 0.18 0.03 -0.04 2.09 2.27 1sxjG1 GLU 59 HB3 0.01 -0.08 -0.14 -0.04 1.99 1.74 1sxjG1 GLU 59 HG2 -0.05 0.03 -0.33 -0.04 2.34 1.95 1sxjG1 GLU 59 HG3 -0.02 0.01 -0.04 -0.04 2.34 2.25 1sxjG1 TYR 60 H 0.06 0.29 0.11 -0.55 8.29 8.20 1sxjG1 TYR 60 HA -0.30 0.07 0.94 -0.75 4.56 4.51 1sxjG1 TYR 60 HB2 -0.38 -0.10 -0.08 -0.04 3.06 2.46 1sxjG1 TYR 60 HB3 -0.15 0.08 0.17 -0.04 2.98 3.05 1sxjG1 TYR 60 HD2 -1.02 -0.03 -0.09 -0.04 7.15 5.97 1sxjG1 TYR 60 HE2 -0.35 0.12 -0.09 -0.04 6.85 6.48 1sxjG1 ARG 61 H -0.53 0.25 -0.05 -0.55 8.46 7.58 1sxjG1 ARG 61 HA -0.17 0.21 0.81 -0.75 4.34 4.43 1sxjG1 ARG 61 HB2 -0.27 -0.18 0.24 -0.04 1.90 1.65 1sxjG1 ARG 61 HB3 -0.19 0.01 0.08 -0.04 1.80 1.66 1sxjG1 ARG 61 HG2 -0.11 0.02 -0.04 -0.04 1.67 1.49 1sxjG1 ARG 61 HG3 -0.14 0.04 -0.09 -0.04 1.67 1.44 1sxjG1 ARG 61 HD2 -0.08 -0.01 -0.04 -0.04 3.22 3.05 1sxjG1 ARG 61 HD3 -0.12 0.04 -0.02 -0.04 3.22 3.07 1sxjG1 CYS 62 H -0.33 -0.08 0.15 -0.55 8.50 7.69 1sxjG1 CYS 62 HA -0.22 0.02 0.41 -0.75 4.58 4.03 1sxjG1 CYS 62 HB2 -0.62 -0.17 -0.19 -0.04 2.97 1.95 1sxjG1 CYS 62 HB3 -0.31 0.36 -0.01 -0.04 2.97 2.97 1sxjG1 ASP 63 H -0.13 0.09 0.10 -0.55 8.40 7.91 1sxjG1 ASP 63 HA -0.14 0.09 0.41 -0.75 4.63 4.23 1sxjG1 ASP 63 HB2 -0.15 -0.15 0.19 -0.04 2.71 2.57 1sxjG1 ASP 63 HB3 -0.26 -0.01 0.06 -0.04 2.70 2.45 1sxjG1 HIS 64 H -0.04 0.03 0.05 -0.55 8.41 7.91 1sxjG1 HIS 64 HA -0.02 0.15 0.67 -0.75 4.63 4.68 1sxjG1 HIS 64 HB2 -0.03 -0.05 0.04 -0.04 3.26 3.19 1sxjG1 HIS 64 HB3 -0.02 0.11 0.08 -0.04 3.20 3.33 1sxjG1 HIS 64 HD2 -0.02 -0.01 0.00 -0.04 6.97 6.89 1sxjG1 HIS 64 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 1sxjG1 PRO 65 HA 0.04 0.39 0.75 -0.51 4.44 5.10 1sxjG1 PRO 65 HB2 0.02 -0.05 0.16 -0.04 2.28 2.37 1sxjG1 PRO 65 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 1sxjG1 PRO 65 HG2 0.04 -0.00 0.12 -0.04 2.03 2.14 1sxjG1 PRO 65 HG3 0.04 0.01 0.11 -0.04 2.03 2.15 1sxjG1 PRO 65 HD2 0.09 0.06 0.25 -0.04 3.68 4.04 1sxjG1 PRO 65 HD3 0.16 0.14 0.26 -0.04 3.65 4.17 1sxjG1 VAL 66 H 0.03 0.45 0.37 -0.55 8.24 8.53 1sxjG1 VAL 66 HA 0.02 0.14 1.04 -0.75 4.13 4.57 1sxjG1 VAL 66 HB 0.02 0.03 -0.14 -0.04 2.12 1.98 1sxjG1 VAL 66 HG13 0.01 0.02 0.01 -0.04 0.97 0.96 1sxjG1 VAL 66 HG23 0.02 0.02 -0.04 -0.04 0.95 0.90 1sxjG1 THR 67 H 0.02 0.17 0.19 -0.55 8.28 8.12 1sxjG1 THR 67 HA 0.07 0.21 0.87 -0.75 4.39 4.78 1sxjG1 THR 67 HB 0.03 0.02 0.17 -0.04 4.32 4.49 1sxjG1 THR 67 HG23 0.06 -0.03 -0.19 -0.04 1.22 1.02 1sxjG1 LEU 68 H 0.15 0.57 0.18 -0.55 8.37 8.71 1sxjG1 LEU 68 HA 0.06 0.22 0.94 -0.75 4.35 4.82 1sxjG1 LEU 68 HB2 0.15 0.03 0.26 -0.04 1.64 2.04 1sxjG1 LEU 68 HB3 0.03 0.01 0.09 -0.04 1.64 1.73 1sxjG1 LEU 68 HG 0.04 -0.04 -0.05 -0.04 1.64 1.56 1sxjG1 LEU 68 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1sxjG1 LEU 68 HD23 0.05 0.08 -0.42 -0.04 0.89 0.56 1sxjG1 GLY 69 H 0.07 0.26 -0.07 -0.55 8.43 8.14 1sxjG1 GLY 69 HA2 0.15 0.16 0.42 -0.51 4.01 4.23 1sxjG1 GLY 69 HA3 0.08 0.01 0.20 -0.51 4.01 3.79 1sxjG1 ASP 71 HA 0.03 0.07 0.37 -0.75 4.63 4.34 1sxjG1 ASP 71 HB2 0.02 0.06 0.05 -0.04 2.71 2.79 1sxjG1 ASP 71 HB3 0.00 0.04 0.18 -0.04 2.70 2.88 1sxjG1 LEU 72 H -0.00 0.68 0.27 -0.55 8.37 8.77 1sxjG1 LEU 72 HA -0.10 0.01 0.33 -0.75 4.35 3.84 1sxjG1 LEU 72 HB2 -0.09 0.13 0.15 -0.04 1.64 1.79 1sxjG1 LEU 72 HB3 -0.19 -0.02 0.07 -0.04 1.64 1.45 1sxjG1 LEU 72 HG 0.02 0.08 -0.03 -0.04 1.64 1.68 1sxjG1 LEU 72 HD13 -0.25 0.05 -0.23 -0.04 0.93 0.46 1sxjG1 LEU 72 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 1sxjG1 THR 73 H -0.04 0.09 -0.29 -0.55 8.28 7.50 1sxjG1 THR 73 HA -0.06 0.15 0.50 -0.75 4.39 4.22 1sxjG1 THR 73 HB -0.02 -0.04 0.03 -0.04 4.32 4.25 1sxjG1 THR 73 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.07 1sxjG1 SER 74 H -0.03 0.20 -0.11 -0.55 8.46 7.97 1sxjG1 SER 74 HA -0.03 0.06 0.49 -0.75 4.49 4.25 1sxjG1 SER 74 HB2 -0.02 0.18 0.20 -0.04 3.95 4.28 1sxjG1 SER 74 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 1sxjG1 LEU 75 H -0.05 0.65 0.04 -0.55 8.37 8.46 1sxjG1 LEU 75 HA -0.04 -0.01 0.26 -0.75 4.35 3.79 1sxjG1 LEU 75 HB2 -0.08 0.06 -0.04 -0.04 1.64 1.54 1sxjG1 LEU 75 HB3 -0.12 0.04 -0.03 -0.04 1.64 1.49 1sxjG1 LEU 75 HG -0.23 0.01 -0.32 -0.04 1.64 1.06 1sxjG1 LEU 75 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.80 1sxjG1 LEU 75 HD23 -0.27 0.00 -0.12 -0.04 0.89 0.46 1sxjG1 SER 76 H -0.10 0.35 -0.73 -0.55 8.46 7.44 1sxjG1 SER 76 HA -0.14 -0.03 0.38 -0.75 4.49 3.95 1sxjG1 SER 76 HB2 -0.13 0.31 0.16 -0.04 3.95 4.25 1sxjG1 SER 76 HB3 -0.09 0.08 0.07 -0.04 3.93 3.95 1sxjG1 LYS 77 H -0.07 0.48 -0.16 -0.55 8.42 8.12 1sxjG1 LYS 77 HA -0.08 0.01 0.39 -0.75 4.32 3.89 1sxjG1 LYS 77 HB2 -0.05 0.08 0.17 -0.04 1.87 2.03 1sxjG1 LYS 77 HB3 -0.06 -0.08 0.02 -0.04 1.79 1.63 1sxjG1 LYS 77 HG2 -0.05 -0.06 0.06 -0.04 1.46 1.37 1sxjG1 LYS 77 HG3 -0.05 0.36 0.21 -0.04 1.46 1.95 1sxjG1 LYS 77 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 1sxjG1 LYS 77 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 1sxjG1 LYS 77 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1sxjG1 LYS 77 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.89 1sxjG1 ILE 78 H -0.09 0.40 -0.22 -0.55 8.25 7.79 1sxjG1 ILE 78 HA -0.30 0.03 0.39 -0.75 4.18 3.55 1sxjG1 ILE 78 HB -0.04 0.11 0.09 -0.04 1.89 2.00 1sxjG1 ILE 78 HG12 -0.06 -0.03 -0.04 -0.04 1.49 1.31 1sxjG1 ILE 78 HG13 -0.03 0.08 -0.06 -0.04 1.21 1.15 1sxjG1 ILE 78 HG23 -0.07 -0.02 -0.21 -0.04 0.93 0.59 1sxjG1 ILE 78 HD13 0.08 -0.00 -0.17 -0.04 0.88 0.75 1sxjG1 LEU 79 H -0.07 0.61 -0.02 -0.55 8.37 8.34 1sxjG1 LEU 79 HA 0.19 -0.07 0.28 -0.75 4.35 4.00 1sxjG1 LEU 79 HB2 -0.10 0.11 0.02 -0.04 1.64 1.63 1sxjG1 LEU 79 HB3 -0.01 -0.08 -0.04 -0.04 1.64 1.46 1sxjG1 LEU 79 HG -0.08 0.28 0.03 -0.04 1.64 1.83 1sxjG1 LEU 79 HD13 -0.46 -0.04 -0.21 -0.04 0.93 0.18 1sxjG1 LEU 79 HD23 0.23 -0.04 -0.09 -0.04 0.89 0.95 1sxjG1 ARG 80 H -0.13 0.34 -0.74 -0.55 8.46 7.38 1sxjG1 ARG 80 HA -0.10 -0.04 0.30 -0.75 4.34 3.74 1sxjG1 ARG 80 HB2 -0.10 -0.01 0.08 -0.04 1.90 1.83 1sxjG1 ARG 80 HB3 -0.13 0.34 0.10 -0.04 1.80 2.08 1sxjG1 ARG 80 HG2 -0.10 0.01 -0.17 -0.04 1.67 1.36 1sxjG1 ARG 80 HG3 -0.08 -0.07 0.04 -0.04 1.67 1.52 1sxjG1 ARG 80 HD2 -0.07 -0.04 -0.01 -0.04 3.22 3.06 1sxjG1 ARG 80 HD3 -0.08 0.05 0.01 -0.04 3.22 3.15 1sxjG1 CYS 81 H -0.35 0.71 -0.36 -0.55 8.50 7.96 1sxjG1 CYS 81 HA -0.23 -0.03 0.39 -0.75 4.58 3.95 1sxjG1 CYS 81 HB2 -0.95 -0.03 0.14 -0.04 2.97 2.08 1sxjG1 CYS 81 HB3 -0.43 -0.12 -0.04 -0.04 2.97 2.33 1sxjG1 GLY 82 H -1.08 0.10 -0.06 -0.55 8.43 6.84 1sxjG1 GLY 82 HA2 -0.48 -0.11 0.29 -0.51 4.01 3.20 1sxjG1 GLY 82 HA3 -0.34 -0.02 0.24 -0.51 4.01 3.37 1sxjG1 ASN 83 H 0.02 0.01 0.03 -0.55 8.53 8.05 1sxjG1 ASN 83 HA -0.01 0.26 0.71 -0.75 4.76 4.96 1sxjG1 ASN 83 HB2 0.03 -0.01 -0.07 -0.04 2.88 2.80 1sxjG1 ASN 83 HB3 0.01 -0.19 0.15 -0.04 2.79 2.71 1sxjG1 ASN 83 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.96 1sxjG1 ASN 83 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.63 1sxjG1 ASN 84 H 0.02 0.10 0.09 -0.55 8.53 8.20 1sxjG1 ASN 84 HA 0.03 0.07 0.42 -0.75 4.76 4.53 1sxjG1 ASN 84 HB2 0.02 -0.18 0.24 -0.04 2.88 2.92 1sxjG1 ASN 84 HB3 0.02 0.03 0.10 -0.04 2.79 2.90 1sxjG1 ASN 84 HD21 0.00 0.05 0.06 -0.04 7.03 7.11 1sxjG1 ASN 84 HD22 0.01 -0.03 0.10 -0.04 7.74 7.78 1sxjG1 THR 85 H 0.03 0.08 0.05 -0.55 8.28 7.90 1sxjG1 THR 85 HA 0.04 0.08 0.44 -0.75 4.39 4.20 1sxjG1 THR 85 HB 0.04 0.00 0.23 -0.04 4.32 4.55 1sxjG1 THR 85 HG23 0.04 -0.02 0.09 -0.04 1.22 1.29 1sxjG1 ASP 86 H 0.08 0.60 0.49 -0.55 8.40 9.03 1sxjG1 ASP 86 HA 0.11 0.36 0.85 -0.75 4.63 5.18 1sxjG1 ASP 86 HB2 0.20 0.24 -0.07 -0.04 2.71 3.03 1sxjG1 ASP 86 HB3 0.32 -0.09 -0.10 -0.04 2.70 2.79 1sxjG1 THR 87 H 0.08 0.39 0.06 -0.55 8.28 8.25 1sxjG1 THR 87 HA 0.06 0.23 0.89 -0.75 4.39 4.82 1sxjG1 THR 87 HB 0.04 0.09 -0.04 -0.04 4.32 4.37 1sxjG1 THR 87 HG23 0.05 0.01 -0.14 -0.04 1.22 1.09 1sxjG1 LEU 88 H 0.03 0.13 0.01 -0.55 8.37 8.00 1sxjG1 LEU 88 HA -0.44 0.20 0.43 -0.75 4.35 3.79 1sxjG1 LEU 88 HB2 -0.25 0.02 0.05 -0.04 1.64 1.42 1sxjG1 LEU 88 HB3 0.09 -0.07 0.13 -0.04 1.64 1.74 1sxjG1 LEU 88 HG 0.11 -0.06 -0.33 -0.04 1.64 1.32 1sxjG1 LEU 88 HD13 -0.92 0.01 -0.17 -0.04 0.93 -0.19 1sxjG1 LEU 88 HD23 0.18 0.00 -0.06 -0.04 0.89 0.97 1sxjG1 THR 89 H -0.16 0.33 0.31 -0.55 8.28 8.21 1sxjG1 THR 89 HA -0.02 0.20 1.22 -0.75 4.39 5.04 1sxjG1 THR 89 HB -0.04 -0.16 0.21 -0.04 4.32 4.29 1sxjG1 THR 89 HG23 -0.05 0.05 -0.18 -0.04 1.22 0.99 1sxjG1 LEU 90 H -0.06 0.24 0.19 -0.55 8.37 8.19 1sxjG1 LEU 90 HA 0.00 0.19 0.71 -0.75 4.35 4.49 1sxjG1 LEU 90 HB2 -0.11 -0.07 0.13 -0.04 1.64 1.54 1sxjG1 LEU 90 HB3 -0.10 -0.03 -0.06 -0.04 1.64 1.40 1sxjG1 LEU 90 HG 0.01 0.06 -0.02 -0.04 1.64 1.65 1sxjG1 LEU 90 HD13 0.15 0.01 -0.08 -0.04 0.93 0.97 1sxjG1 LEU 90 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.68 1sxjG1 ILE 91 H -0.01 0.51 0.38 -0.55 8.25 8.57 1sxjG1 ILE 91 HA -0.08 0.43 1.00 -0.75 4.18 4.78 1sxjG1 ILE 91 HB -0.01 -0.16 0.13 -0.04 1.89 1.80 1sxjG1 ILE 91 HG12 -0.06 0.10 -0.14 -0.04 1.49 1.35 1sxjG1 ILE 91 HG13 -0.03 0.05 -0.65 -0.04 1.21 0.53 1sxjG1 ILE 91 HG23 -0.03 0.00 -0.10 -0.04 0.93 0.75 1sxjG1 ILE 91 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.68 1sxjG1 ALA 92 H -0.06 0.73 0.35 -0.55 8.40 8.87 1sxjG1 ALA 92 HA -0.01 0.00 0.93 -0.75 4.34 4.51 1sxjG1 ALA 92 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 1sxjG1 ASP 93 H -0.01 0.03 0.11 -0.55 8.40 7.98 1sxjG1 ASP 93 HA -0.02 0.07 0.58 -0.75 4.63 4.51 1sxjG1 ASP 93 HB2 -0.00 0.08 0.03 -0.04 2.71 2.78 1sxjG1 ASP 93 HB3 -0.01 -0.02 0.15 -0.04 2.70 2.78 1sxjG1 ASN 94 H -0.00 0.12 0.09 -0.55 8.53 8.19 1sxjG1 ASN 94 HA 0.00 0.12 0.64 -0.75 4.76 4.78 1sxjG1 ASN 94 HB2 0.00 0.01 0.08 -0.04 2.88 2.92 1sxjG1 ASN 94 HB3 0.00 0.02 0.02 -0.04 2.79 2.79 1sxjG1 ASN 94 HD21 0.00 0.03 -0.02 -0.04 7.03 7.00 1sxjG1 ASN 94 HD22 -0.00 0.00 0.03 -0.04 7.74 7.73 1sxjG1 THR 95 H -0.00 0.13 0.15 -0.55 8.28 8.01 1sxjG1 THR 95 HA -0.00 0.02 0.37 -0.75 4.39 4.03 1sxjG1 THR 95 HB -0.00 0.10 0.01 -0.04 4.32 4.38 1sxjG1 THR 95 HG23 -0.00 0.00 0.10 -0.04 1.22 1.27 1sxjG1 PRO 96 HA 0.00 -0.04 0.29 -0.51 4.44 4.19 1sxjG1 PRO 96 HB2 0.01 0.07 0.03 -0.04 2.28 2.34 1sxjG1 PRO 96 HB3 0.01 0.09 0.17 -0.04 2.02 2.25 1sxjG1 PRO 96 HG2 0.00 0.05 -0.02 -0.04 2.03 2.03 1sxjG1 PRO 96 HG3 -0.00 -0.09 -0.30 -0.04 2.03 1.60 1sxjG1 PRO 96 HD2 0.01 0.10 0.09 -0.04 3.68 3.84 1sxjG1 PRO 96 HD3 0.00 -0.03 -0.09 -0.04 3.65 3.50 1sxjG1 ASP 97 H 0.01 -0.13 0.27 -0.55 8.40 8.00 1sxjG1 ASP 97 HA 0.01 0.22 0.81 -0.75 4.63 4.92 1sxjG1 ASP 97 HB2 0.01 -0.06 0.10 -0.04 2.71 2.72 1sxjG1 ASP 97 HB3 0.01 -0.03 0.05 -0.04 2.70 2.70 1sxjG1 SER 98 H 0.01 -0.16 0.22 -0.55 8.46 7.99 1sxjG1 SER 98 HA 0.02 0.17 0.81 -0.75 4.49 4.73 1sxjG1 SER 98 HB2 0.02 0.01 -0.28 -0.04 3.95 3.66 1sxjG1 SER 98 HB3 0.02 -0.01 -0.02 -0.04 3.93 3.87 1sxjG1 ILE 99 H 0.03 0.09 0.23 -0.55 8.25 8.04 1sxjG1 ILE 99 HA 0.01 0.13 0.76 -0.75 4.18 4.33 1sxjG1 ILE 99 HB 0.01 0.09 -0.06 -0.04 1.89 1.90 1sxjG1 ILE 99 HG12 0.03 -0.07 -0.10 -0.04 1.49 1.31 1sxjG1 ILE 99 HG13 0.03 0.14 -0.07 -0.04 1.21 1.27 1sxjG1 ILE 99 HG23 0.03 0.09 -0.07 -0.04 0.93 0.94 1sxjG1 ILE 99 HD13 -0.00 0.02 -0.07 -0.04 0.88 0.79 1sxjG1 ILE 100 H 0.02 0.75 0.43 -0.55 8.25 8.90 1sxjG1 ILE 100 HA 0.07 0.32 1.21 -0.75 4.18 5.02 1sxjG1 ILE 100 HB 0.01 0.00 0.10 -0.04 1.89 1.96 1sxjG1 ILE 100 HG12 0.03 -0.02 -0.14 -0.04 1.49 1.32 1sxjG1 ILE 100 HG13 0.01 -0.06 -0.09 -0.04 1.21 1.04 1sxjG1 ILE 100 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.77 1sxjG1 ILE 100 HD13 0.01 0.01 -0.08 -0.04 0.88 0.77 1sxjG1 LEU 101 H 0.15 0.63 0.31 -0.55 8.37 8.91 1sxjG1 LEU 101 HA 0.02 0.29 0.92 -0.75 4.35 4.83 1sxjG1 LEU 101 HB2 0.28 -0.02 0.14 -0.04 1.64 2.00 1sxjG1 LEU 101 HB3 0.11 -0.02 -0.03 -0.04 1.64 1.66 1sxjG1 LEU 101 HG 0.12 0.04 -0.11 -0.04 1.64 1.64 1sxjG1 LEU 101 HD13 0.11 -0.04 -0.48 -0.04 0.93 0.48 1sxjG1 LEU 101 HD23 0.19 -0.01 -0.12 -0.04 0.89 0.91 1sxjG1 LEU 102 H -0.04 0.62 0.22 -0.55 8.37 8.62 1sxjG1 LEU 102 HA 0.12 0.11 0.88 -0.75 4.35 4.70 1sxjG1 LEU 102 HB2 0.02 -0.01 0.01 -0.04 1.64 1.62 1sxjG1 LEU 102 HB3 -0.02 0.05 0.21 -0.04 1.64 1.84 1sxjG1 LEU 102 HG 0.02 -0.03 -0.24 -0.04 1.64 1.35 1sxjG1 LEU 102 HD13 0.06 0.01 -0.23 -0.04 0.93 0.73 1sxjG1 LEU 102 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 1sxjG1 PHE 103 H 0.37 0.88 0.33 -0.55 8.34 9.37 1sxjG1 PHE 103 HA 0.09 0.12 0.73 -0.75 4.62 4.81 1sxjG1 PHE 103 HB2 0.16 0.11 0.28 -0.04 3.15 3.67 1sxjG1 PHE 103 HB3 0.09 -0.03 0.06 -0.04 3.06 3.14 1sxjG1 PHE 103 HD2 0.18 0.11 -0.01 -0.04 7.28 7.53 1sxjG1 PHE 103 HE2 0.03 0.04 -0.08 -0.04 7.38 7.32 1sxjG1 PHE 103 HZ -0.01 0.00 -0.09 -0.04 7.32 7.18 1sxjG1 GLU 104 H 0.07 0.36 0.00 -0.55 8.60 8.48 1sxjG1 GLU 104 HA 0.08 0.14 0.70 -0.75 4.29 4.46 1sxjG1 GLU 104 HB2 0.04 0.01 0.01 -0.04 2.09 2.11 1sxjG1 GLU 104 HB3 0.04 0.03 0.09 -0.04 1.99 2.11 1sxjG1 GLU 104 HG2 0.04 -0.02 -0.07 -0.04 2.34 2.25 1sxjG1 GLU 104 HG3 0.04 -0.03 -0.16 -0.04 2.34 2.15 1sxjG1 ASP 105 H 0.05 0.29 0.16 -0.55 8.40 8.35 1sxjG1 ASP 105 HA 0.06 0.18 0.78 -0.75 4.63 4.89 1sxjG1 ASP 105 HB2 0.06 0.08 -0.10 -0.04 2.71 2.71 1sxjG1 ASP 105 HB3 0.04 0.11 0.05 -0.04 2.70 2.87 1sxjG1 THR 106 H 0.04 0.18 0.07 -0.55 8.28 8.02 1sxjG1 THR 106 HA 0.03 0.07 0.34 -0.75 4.39 4.07 1sxjG1 THR 106 HB 0.02 -0.11 0.15 -0.04 4.32 4.35 1sxjG1 THR 106 HG23 0.02 0.01 -0.05 -0.04 1.22 1.15 1sxjG1 LYS 107 H 0.02 0.07 -0.12 -0.55 8.42 7.85 1sxjG1 LYS 107 HA 0.02 0.06 0.47 -0.75 4.32 4.12 1sxjG1 LYS 107 HB2 0.02 0.01 0.17 -0.04 1.87 2.03 1sxjG1 LYS 107 HB3 0.02 0.02 0.07 -0.04 1.79 1.85 1sxjG1 LYS 107 HG2 0.02 -0.05 0.09 -0.04 1.46 1.48 1sxjG1 LYS 107 HG3 0.02 0.04 0.05 -0.04 1.46 1.52 1sxjG1 LYS 107 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1sxjG1 LYS 107 HD3 0.01 0.00 -0.08 -0.04 1.68 1.58 1sxjG1 LYS 107 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1sxjG1 LYS 107 HE3 0.01 0.01 0.01 -0.04 2.99 2.99 1sxjG1 LYS 108 H 0.02 0.23 0.28 -0.55 8.42 8.39 1sxjG1 LYS 108 HA 0.02 0.14 0.31 -0.75 4.32 4.04 1sxjG1 LYS 108 HB2 0.01 -0.05 0.12 -0.04 1.87 1.91 1sxjG1 LYS 108 HB3 0.01 -0.02 0.20 -0.04 1.79 1.95 1sxjG1 LYS 108 HG2 0.02 0.03 0.09 -0.04 1.46 1.56 1sxjG1 LYS 108 HG3 0.01 0.16 0.21 -0.04 1.46 1.81 1sxjG1 LYS 108 HD2 0.01 -0.04 0.06 -0.04 1.69 1.68 1sxjG1 LYS 108 HD3 0.01 -0.02 0.05 -0.04 1.68 1.67 1sxjG1 LYS 108 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1sxjG1 LYS 108 HE3 0.01 0.02 0.06 -0.04 2.99 3.04 1sxjG1 ASP 109 H 0.02 0.31 -1.04 -0.55 8.40 7.14 1sxjG1 ASP 109 HA 0.01 0.16 0.73 -0.75 4.63 4.78 1sxjG1 ASP 109 HB2 0.01 -0.02 -0.02 -0.04 2.71 2.64 1sxjG1 ASP 109 HB3 0.01 0.00 0.11 -0.04 2.70 2.78 1sxjG1 ARG 110 H 0.02 0.31 -0.10 -0.55 8.46 8.14 1sxjG1 ARG 110 HA 0.02 0.13 0.79 -0.75 4.34 4.53 1sxjG1 ARG 110 HB2 0.03 -0.02 0.08 -0.04 1.90 1.96 1sxjG1 ARG 110 HB3 0.04 0.03 -0.06 -0.04 1.80 1.76 1sxjG1 ARG 110 HG2 0.02 0.08 0.00 -0.04 1.67 1.72 1sxjG1 ARG 110 HG3 0.02 -0.08 -0.43 -0.04 1.67 1.15 1sxjG1 ARG 110 HD2 0.02 -0.05 -0.04 -0.04 3.22 3.11 1sxjG1 ARG 110 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 1sxjG1 ILE 111 H 0.02 0.25 0.08 -0.55 8.25 8.05 1sxjG1 ILE 111 HA 0.06 0.22 0.90 -0.75 4.18 4.61 1sxjG1 ILE 111 HB 0.02 -0.01 0.01 -0.04 1.89 1.87 1sxjG1 ILE 111 HG12 0.02 0.01 -0.11 -0.04 1.49 1.37 1sxjG1 ILE 111 HG13 0.03 0.06 -0.22 -0.04 1.21 1.04 1sxjG1 ILE 111 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.71 1sxjG1 ILE 111 HD13 0.02 -0.03 -0.37 -0.04 0.88 0.45 1sxjG1 ALA 112 H 0.13 0.43 0.02 -0.55 8.40 8.43 1sxjG1 ALA 112 HA -0.03 0.13 0.86 -0.75 4.34 4.54 1sxjG1 ALA 112 HB3 0.12 0.02 -0.01 -0.04 1.41 1.51 1sxjG1 GLU 113 H -0.11 0.22 0.10 -0.55 8.60 8.25 1sxjG1 GLU 113 HA 0.19 0.32 1.18 -0.75 4.29 5.23 1sxjG1 GLU 113 HB2 0.04 0.02 -0.10 -0.04 2.09 2.01 1sxjG1 GLU 113 HB3 0.03 -0.05 -0.10 -0.04 1.99 1.83 1sxjG1 GLU 113 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.26 1sxjG1 GLU 113 HG3 -0.06 0.01 -0.05 -0.04 2.34 2.21 1sxjG1 TYR 114 H 0.36 0.53 0.29 -0.55 8.29 8.92 1sxjG1 TYR 114 HA 0.06 0.17 0.99 -0.75 4.56 5.02 1sxjG1 TYR 114 HB2 0.15 -0.01 0.07 -0.04 3.06 3.23 1sxjG1 TYR 114 HB3 0.06 0.06 0.03 -0.04 2.98 3.09 1sxjG1 TYR 114 HD2 0.16 0.08 -0.02 -0.04 7.15 7.32 1sxjG1 TYR 114 HE2 -0.07 0.01 -0.10 -0.04 6.85 6.65 1sxjG1 SER 115 H 0.11 0.18 0.21 -0.55 8.46 8.41 1sxjG1 SER 115 HA 0.08 0.28 0.94 -0.75 4.49 5.03 1sxjG1 SER 115 HB2 0.03 -0.00 -0.01 -0.04 3.95 3.93 1sxjG1 SER 115 HB3 0.04 -0.01 0.11 -0.04 3.93 4.03 1sxjG1 LEU 116 H 0.05 0.46 0.31 -0.55 8.37 8.66 1sxjG1 LEU 116 HA 0.05 0.12 0.94 -0.75 4.35 4.70 1sxjG1 LEU 116 HB2 0.06 -0.02 -0.26 -0.04 1.64 1.39 1sxjG1 LEU 116 HB3 0.04 -0.00 0.03 -0.04 1.64 1.66 1sxjG1 LEU 116 HG 0.02 -0.02 -0.07 -0.04 1.64 1.53 1sxjG1 LEU 116 HD13 0.00 -0.03 -0.14 -0.04 0.93 0.72 1sxjG1 LEU 116 HD23 0.00 0.05 -0.40 -0.04 0.89 0.51 1sxjG1 LYS 117 H 0.03 0.12 0.11 -0.55 8.42 8.13 1sxjG1 LYS 117 HA 0.02 0.04 0.63 -0.75 4.32 4.26 1sxjG1 LYS 117 HB2 0.02 -0.04 0.18 -0.04 1.87 1.99 1sxjG1 LYS 117 HB3 0.02 0.16 0.10 -0.04 1.79 2.03 1sxjG1 LYS 117 HG2 0.02 -0.00 0.04 -0.04 1.46 1.48 1sxjG1 LYS 117 HG3 0.02 -0.08 0.09 -0.04 1.46 1.45 1sxjG1 LYS 117 HD2 0.01 -0.01 0.05 -0.04 1.69 1.71 1sxjG1 LYS 117 HD3 0.01 0.04 0.04 -0.04 1.68 1.74 1sxjG1 LYS 117 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1sxjG1 LYS 117 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1sxjG1 LEU 118 H 0.02 0.35 0.17 -0.55 8.37 8.36 1sxjG1 LEU 118 HA 0.02 0.17 0.35 -0.75 4.35 4.13 1sxjG1 LEU 118 HB2 0.02 -0.01 -0.10 -0.04 1.64 1.51 1sxjG1 LEU 118 HB3 0.03 0.03 0.04 -0.04 1.64 1.70 1sxjG1 LEU 118 HG 0.02 -0.10 -0.22 -0.04 1.64 1.30 1sxjG1 LEU 118 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 1sxjG1 LEU 118 HD23 0.01 -0.04 -0.21 -0.04 0.89 0.61 1sxjG1 ASP 120 HA 0.03 -0.07 0.21 -0.75 4.63 4.05 1sxjG1 ASP 120 HB2 0.02 0.04 0.11 -0.04 2.71 2.84 1sxjG1 ASP 120 HB3 0.02 -0.03 0.16 -0.04 2.70 2.81 1sxjG1 ILE 121 H 0.04 0.11 0.10 -0.55 8.25 7.95 1sxjG1 ILE 121 HA 0.04 0.25 1.07 -0.75 4.18 4.79 1sxjG1 ILE 121 HB 0.07 -0.07 0.05 -0.04 1.89 1.91 1sxjG1 ILE 121 HG12 0.06 0.10 -0.21 -0.04 1.49 1.40 1sxjG1 ILE 121 HG13 0.06 0.07 -0.21 -0.04 1.21 1.09 1sxjG1 ILE 121 HG23 0.07 -0.01 -0.22 -0.04 0.93 0.72 1sxjG1 ILE 121 HD13 0.10 0.00 -0.30 -0.04 0.88 0.64 1sxjG1 ASP 122 H 0.04 0.23 0.03 -0.55 8.40 8.16 1sxjG1 ASP 122 HA 0.03 0.15 0.67 -0.75 4.63 4.73 1sxjG1 ASP 122 HB2 0.03 -0.01 0.19 -0.04 2.71 2.89 1sxjG1 ASP 122 HB3 0.03 0.02 0.09 -0.04 2.70 2.80 1sxjG1 ALA 123 H 0.06 0.31 -0.19 -0.55 8.40 8.03 1sxjG1 ALA 123 HA 0.06 0.02 0.41 -0.75 4.34 4.08 1sxjG1 ALA 123 HB3 0.10 0.01 0.03 -0.04 1.41 1.51 1sxjG1 ASP 124 H 0.05 0.14 0.15 -0.55 8.40 8.20 1sxjG1 ASP 124 HA 0.07 0.10 0.52 -0.75 4.63 4.56 1sxjG1 ASP 124 HB2 0.03 0.04 0.15 -0.04 2.71 2.90 1sxjG1 ASP 124 HB3 0.02 -0.05 0.23 -0.04 2.70 2.86 1sxjG1 PHE 125 H 0.21 0.38 0.12 -0.55 8.34 8.49 1sxjG1 PHE 125 HA -0.02 -0.04 0.34 -0.75 4.62 4.15 1sxjG1 PHE 125 HB2 -0.00 0.05 0.11 -0.04 3.15 3.27 1sxjG1 PHE 125 HB3 -0.01 -0.02 0.10 -0.04 3.06 3.09 1sxjG1 PHE 125 HD2 -0.01 -0.04 -0.07 -0.04 7.28 7.12 1sxjG1 PHE 125 HE2 -0.02 -0.04 -0.02 -0.04 7.38 7.26 1sxjG1 PHE 125 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.23 1sxjG1 LEU 126 H -0.45 0.07 0.19 -0.55 8.37 7.63 1sxjG1 LEU 126 HA -0.15 0.17 0.72 -0.75 4.35 4.33 1sxjG1 LEU 126 HB2 -0.30 -0.06 0.01 -0.04 1.64 1.26 1sxjG1 LEU 126 HB3 -0.20 -0.01 -0.03 -0.04 1.64 1.36 1sxjG1 LEU 126 HG -0.12 0.16 0.02 -0.04 1.64 1.66 1sxjG1 LEU 126 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.71 1sxjG1 LEU 126 HD23 -0.06 0.01 -0.09 -0.04 0.89 0.71 1sxjG1 LYS 127 H -0.14 0.17 0.04 -0.55 8.42 7.94 1sxjG1 LYS 127 HA -0.18 0.18 0.78 -0.75 4.32 4.35 1sxjG1 LYS 127 HB2 -0.06 -0.01 0.17 -0.04 1.87 1.92 1sxjG1 LYS 127 HB3 -0.04 0.03 0.01 -0.04 1.79 1.75 1sxjG1 LYS 127 HG2 0.02 0.04 -0.11 -0.04 1.46 1.37 1sxjG1 LYS 127 HG3 -0.02 0.00 -0.09 -0.04 1.46 1.31 1sxjG1 LYS 127 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.63 1sxjG1 LYS 127 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 1sxjG1 LYS 127 HE2 0.06 0.00 -0.05 -0.04 2.99 2.97 1sxjG1 LYS 127 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 1sxjG1 ILE 128 H -0.25 0.24 -0.06 -0.55 8.25 7.63 1sxjG1 ILE 128 HA -0.20 0.06 0.42 -0.75 4.18 3.70 1sxjG1 ILE 128 HB -0.17 -0.00 0.04 -0.04 1.89 1.72 1sxjG1 ILE 128 HG12 -0.53 0.01 -0.10 -0.04 1.49 0.83 1sxjG1 ILE 128 HG13 -0.56 0.02 -0.12 -0.04 1.21 0.51 1sxjG1 ILE 128 HG23 -0.18 0.00 -0.23 -0.04 0.93 0.48 1sxjG1 ILE 128 HD13 -0.36 -0.04 -0.19 -0.04 0.88 0.25 1sxjG1 GLU 129 H -0.05 0.22 0.14 -0.55 8.60 8.37 1sxjG1 GLU 129 HA -0.01 0.13 0.86 -0.75 4.29 4.52 1sxjG1 GLU 129 HB2 -0.03 -0.01 0.01 -0.04 2.09 2.02 1sxjG1 GLU 129 HB3 -0.02 0.03 -0.07 -0.04 1.99 1.90 1sxjG1 GLU 129 HG2 -0.02 0.01 -0.23 -0.04 2.34 2.07 1sxjG1 GLU 129 HG3 -0.04 0.14 -0.56 -0.04 2.34 1.84 1sxjG1 GLU 130 H 0.02 0.13 0.05 -0.55 8.60 8.25 1sxjG1 GLU 130 HA 0.08 0.00 0.37 -0.75 4.29 3.98 1sxjG1 GLU 130 HB2 0.01 -0.02 0.12 -0.04 2.09 2.17 1sxjG1 GLU 130 HB3 0.03 0.07 -0.00 -0.04 1.99 2.05 1sxjG1 GLU 130 HG2 0.04 0.02 -0.01 -0.04 2.34 2.34 1sxjG1 GLU 130 HG3 0.03 -0.03 0.06 -0.04 2.34 2.36 1sxjG1 LEU 131 H -0.04 0.09 0.21 -0.55 8.37 8.09 1sxjG1 LEU 131 HA -0.12 0.18 0.81 -0.75 4.35 4.47 1sxjG1 LEU 131 HB2 -0.74 -0.02 -0.06 -0.04 1.64 0.77 1sxjG1 LEU 131 HB3 -0.32 -0.05 0.02 -0.04 1.64 1.25 1sxjG1 LEU 131 HG -0.09 0.36 0.03 -0.04 1.64 1.91 1sxjG1 LEU 131 HD13 -0.13 -0.01 -0.02 -0.04 0.93 0.73 1sxjG1 LEU 131 HD23 -0.08 -0.01 -0.13 -0.04 0.89 0.63 1sxjG1 GLN 132 H -0.18 0.17 0.05 -0.55 8.47 7.96 1sxjG1 GLN 132 HA -0.03 0.15 0.78 -0.75 4.36 4.52 1sxjG1 GLN 132 HB2 -0.07 -0.04 0.16 -0.04 2.15 2.16 1sxjG1 GLN 132 HB3 -0.03 0.08 0.00 -0.04 2.02 2.03 1sxjG1 GLN 132 HG2 -0.02 0.05 -0.07 -0.04 2.40 2.32 1sxjG1 GLN 132 HG3 -0.04 -0.03 -0.11 -0.04 2.39 2.16 1sxjG1 GLN 132 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1sxjG1 GLN 132 HE22 -0.03 0.00 -0.03 -0.04 7.69 7.59 1sxjG1 TYR 133 H 0.22 0.18 -0.02 -0.55 8.29 8.12 1sxjG1 TYR 133 HA -0.03 0.02 0.44 -0.75 4.56 4.24 1sxjG1 TYR 133 HB2 -0.07 0.05 -0.04 -0.04 3.06 2.96 1sxjG1 TYR 133 HB3 -0.06 0.10 -0.24 -0.04 2.98 2.73 1sxjG1 TYR 133 HD2 -0.06 -0.01 -0.21 -0.04 7.15 6.83 1sxjG1 TYR 133 HE2 -0.05 0.09 -0.06 -0.04 6.85 6.79 1sxjG1 ASP 134 H 0.07 0.04 0.32 -0.55 8.40 8.28 1sxjG1 ASP 134 HA 0.01 0.03 0.43 -0.75 4.63 4.34 1sxjG1 ASP 134 HB2 0.02 0.03 0.10 -0.04 2.71 2.82 1sxjG1 ASP 134 HB3 0.00 0.09 0.07 -0.04 2.70 2.83 1sxjG1 SER 135 H 0.03 0.37 0.02 -0.55 8.46 8.34 1sxjG1 SER 135 HA -0.03 0.34 0.64 -0.75 4.49 4.69 1sxjG1 SER 135 HB2 -0.05 -0.13 -0.02 -0.04 3.95 3.70 1sxjG1 SER 135 HB3 -0.05 -0.10 -0.05 -0.04 3.93 3.68 1sxjG1 THR 136 H -0.06 0.23 0.10 -0.55 8.28 7.99 1sxjG1 THR 136 HA -0.18 0.25 1.09 -0.75 4.39 4.80 1sxjG1 THR 136 HB -0.07 -0.04 0.22 -0.04 4.32 4.39 1sxjG1 THR 136 HG23 -0.16 -0.00 -0.08 -0.04 1.22 0.94 1sxjG1 LEU 137 H -0.18 0.44 0.23 -0.55 8.37 8.32 1sxjG1 LEU 137 HA -0.09 0.08 0.78 -0.75 4.35 4.36 1sxjG1 LEU 137 HB2 -0.07 0.07 0.15 -0.04 1.64 1.75 1sxjG1 LEU 137 HB3 -0.09 -0.04 0.03 -0.04 1.64 1.51 1sxjG1 LEU 137 HG -0.17 -0.03 -0.17 -0.04 1.64 1.23 1sxjG1 LEU 137 HD13 -0.04 -0.00 -0.08 -0.04 0.93 0.78 1sxjG1 LEU 137 HD23 -0.17 0.04 -0.04 -0.04 0.89 0.68 1sxjG1 SER 138 H -0.08 0.38 0.16 -0.55 8.46 8.37 1sxjG1 SER 138 HA -0.16 0.31 0.70 -0.75 4.49 4.59 1sxjG1 SER 138 HB2 -0.13 0.05 0.06 -0.04 3.95 3.88 1sxjG1 SER 138 HB3 -0.10 -0.09 -0.29 -0.04 3.93 3.41 1sxjG1 LEU 139 H -0.10 0.42 0.33 -0.55 8.37 8.47 1sxjG1 LEU 139 HA -0.03 0.30 0.56 -0.75 4.35 4.42 1sxjG1 LEU 139 HB2 0.05 0.05 0.14 -0.04 1.64 1.84 1sxjG1 LEU 139 HB3 0.02 0.07 -0.11 -0.04 1.64 1.58 1sxjG1 LEU 139 HG 0.06 0.06 -0.23 -0.04 1.64 1.49 1sxjG1 LEU 139 HD13 0.16 -0.01 -0.11 -0.04 0.93 0.93 1sxjG1 LEU 139 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.64 1sxjG1 PRO 140 HA 0.03 0.39 0.82 -0.51 4.44 5.16 1sxjG1 PRO 140 HB2 0.04 -0.22 0.16 -0.04 2.28 2.22 1sxjG1 PRO 140 HB3 0.02 0.07 0.22 -0.04 2.02 2.28 1sxjG1 PRO 140 HG2 0.00 0.02 0.14 -0.04 2.03 2.15 1sxjG1 PRO 140 HG3 -0.05 0.44 0.30 -0.04 2.03 2.67 1sxjG1 PRO 140 HD2 0.04 0.02 0.16 -0.04 3.68 3.87 1sxjG1 PRO 140 HD3 -0.01 0.30 0.05 -0.04 3.65 3.95 1sxjG1 SER 141 H 0.11 0.58 -0.02 -0.55 8.46 8.58 1sxjG1 SER 141 HA 0.25 0.05 0.37 -0.75 4.49 4.40 1sxjG1 SER 141 HB2 0.40 -0.02 -0.02 -0.04 3.95 4.27 1sxjG1 SER 141 HB3 0.40 0.07 -0.21 -0.04 3.93 4.15 1sxjG1 SER 142 H 0.08 0.17 -0.11 -0.55 8.46 8.05 1sxjG1 SER 142 HA 0.04 0.14 0.39 -0.75 4.49 4.30 1sxjG1 SER 142 HB2 0.02 0.03 0.07 -0.04 3.95 4.03 1sxjG1 SER 142 HB3 0.04 0.04 0.09 -0.04 3.93 4.07 1sxjG1 GLU 143 H 0.07 0.22 -0.49 -0.55 8.60 7.85 1sxjG1 GLU 143 HA 0.02 0.08 0.53 -0.75 4.29 4.16 1sxjG1 GLU 143 HB2 0.08 0.19 0.11 -0.04 2.09 2.42 1sxjG1 GLU 143 HB3 0.06 -0.00 -0.07 -0.04 1.99 1.93 1sxjG1 GLU 143 HG2 0.04 -0.01 0.00 -0.04 2.34 2.33 1sxjG1 GLU 143 HG3 0.04 -0.07 -0.01 -0.04 2.34 2.27 1sxjG1 PHE 144 H 0.20 0.47 -0.05 -0.55 8.34 8.41 1sxjG1 PHE 144 HA -0.13 0.01 0.31 -0.75 4.62 4.05 1sxjG1 PHE 144 HB2 0.02 0.03 0.00 -0.04 3.15 3.16 1sxjG1 PHE 144 HB3 0.03 0.10 0.05 -0.04 3.06 3.21 1sxjG1 PHE 144 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.13 1sxjG1 PHE 144 HE2 0.07 -0.00 -0.13 -0.04 7.38 7.27 1sxjG1 PHE 144 HZ 0.10 -0.02 -0.11 -0.04 7.32 7.25 1sxjG1 SER 145 H 0.04 0.47 -0.42 -0.55 8.46 8.01 1sxjG1 SER 145 HA -0.25 0.02 0.35 -0.75 4.49 3.85 1sxjG1 SER 145 HB2 -0.03 0.10 0.13 -0.04 3.95 4.11 1sxjG1 SER 145 HB3 -0.08 -0.02 -0.02 -0.04 3.93 3.77 1sxjG1 LYS 146 H -0.06 0.47 -0.07 -0.55 8.42 8.20 1sxjG1 LYS 146 HA -0.08 -0.01 0.33 -0.75 4.32 3.81 1sxjG1 LYS 146 HB2 -0.03 0.06 0.16 -0.04 1.87 2.01 1sxjG1 LYS 146 HB3 -0.04 0.08 0.17 -0.04 1.79 1.95 1sxjG1 LYS 146 HG2 -0.03 -0.01 -0.02 -0.04 1.46 1.36 1sxjG1 LYS 146 HG3 -0.05 -0.02 -0.22 -0.04 1.46 1.12 1sxjG1 LYS 146 HD2 -0.05 -0.03 0.05 -0.04 1.69 1.62 1sxjG1 LYS 146 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1sxjG1 LYS 146 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 1sxjG1 LYS 146 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 1sxjG1 ILE 147 H -0.14 0.65 -0.21 -0.55 8.25 8.01 1sxjG1 ILE 147 HA -0.14 -0.03 0.31 -0.75 4.18 3.57 1sxjG1 ILE 147 HB -0.37 0.11 0.07 -0.04 1.89 1.66 1sxjG1 ILE 147 HG12 -0.13 -0.06 -0.03 -0.04 1.49 1.23 1sxjG1 ILE 147 HG13 -0.11 0.21 -0.00 -0.04 1.21 1.28 1sxjG1 ILE 147 HG23 -0.65 -0.02 -0.21 -0.04 0.93 0.01 1sxjG1 ILE 147 HD13 -0.18 -0.02 -0.15 -0.04 0.88 0.49 1sxjG1 VAL 148 H -0.40 0.66 -0.16 -0.55 8.24 7.79 1sxjG1 VAL 148 HA -0.24 -0.05 0.31 -0.75 4.13 3.40 1sxjG1 VAL 148 HB -0.46 0.14 0.09 -0.04 2.12 1.85 1sxjG1 VAL 148 HG13 -0.24 -0.03 -0.34 -0.04 0.97 0.32 1sxjG1 VAL 148 HG23 -0.93 0.03 -0.04 -0.04 0.95 -0.03 1sxjG1 ARG 149 H -0.18 0.78 -0.09 -0.55 8.46 8.41 1sxjG1 ARG 149 HA -0.11 -0.00 0.38 -0.75 4.34 3.86 1sxjG1 ARG 149 HB2 -0.09 0.05 0.07 -0.04 1.90 1.89 1sxjG1 ARG 149 HB3 -0.08 -0.05 -0.03 -0.04 1.80 1.60 1sxjG1 ARG 149 HG2 -0.11 -0.04 -0.05 -0.04 1.67 1.43 1sxjG1 ARG 149 HG3 -0.13 0.17 -0.09 -0.04 1.67 1.58 1sxjG1 ARG 149 HD2 -0.07 -0.02 -0.06 -0.04 3.22 3.03 1sxjG1 ARG 149 HD3 -0.08 0.00 -0.09 -0.04 3.22 3.02 1sxjG1 ASP 150 H -0.10 0.75 -0.12 -0.55 8.40 8.39 1sxjG1 ASP 150 HA -0.05 -0.01 0.34 -0.75 4.63 4.17 1sxjG1 ASP 150 HB2 -0.07 0.09 0.16 -0.04 2.71 2.85 1sxjG1 ASP 150 HB3 -0.04 -0.07 -0.05 -0.04 2.70 2.50 1sxjG1 LEU 151 H -0.07 0.61 -0.03 -0.55 8.37 8.33 1sxjG1 LEU 151 HA -0.01 -0.01 0.34 -0.75 4.35 3.91 1sxjG1 LEU 151 HB2 -0.04 0.15 0.04 -0.04 1.64 1.74 1sxjG1 LEU 151 HB3 0.01 -0.06 -0.12 -0.04 1.64 1.43 1sxjG1 LEU 151 HG 0.06 -0.03 -0.25 -0.04 1.64 1.38 1sxjG1 LEU 151 HD13 0.01 -0.03 -0.16 -0.04 0.93 0.70 1sxjG1 LEU 151 HD23 -0.04 0.07 -0.11 -0.04 0.89 0.76 1sxjG1 SER 152 H -0.06 0.52 -0.37 -0.55 8.46 8.00 1sxjG1 SER 152 HA -0.03 0.06 0.35 -0.75 4.49 4.11 1sxjG1 SER 152 HB2 -0.06 -0.12 0.04 -0.04 3.95 3.77 1sxjG1 SER 152 HB3 -0.07 0.05 0.09 -0.04 3.93 3.96 1sxjG1 GLN 153 H -0.03 0.49 -0.53 -0.55 8.47 7.85 1sxjG1 GLN 153 HA -0.03 0.03 0.47 -0.75 4.36 4.09 1sxjG1 GLN 153 HB2 -0.02 0.06 -0.01 -0.04 2.15 2.13 1sxjG1 GLN 153 HB3 -0.02 -0.11 0.08 -0.04 2.02 1.93 1sxjG1 GLN 153 HG2 -0.03 -0.09 -0.00 -0.04 2.40 2.24 1sxjG1 GLN 153 HG3 -0.04 0.33 0.13 -0.04 2.39 2.77 1sxjG1 GLN 153 HE21 -0.02 -0.06 -0.02 -0.04 6.97 6.83 1sxjG1 GLN 153 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.59 1sxjG1 LEU 154 H -0.01 0.56 -0.24 -0.55 8.37 8.13 1sxjG1 LEU 154 HA -0.01 0.11 0.86 -0.75 4.35 4.55 1sxjG1 LEU 154 HB2 -0.00 0.17 0.09 -0.04 1.64 1.86 1sxjG1 LEU 154 HB3 0.00 -0.07 -0.17 -0.04 1.64 1.36 1sxjG1 LEU 154 HG -0.00 -0.07 -0.18 -0.04 1.64 1.34 1sxjG1 LEU 154 HD13 -0.01 0.03 -0.32 -0.04 0.93 0.59 1sxjG1 LEU 154 HD23 0.00 -0.04 -0.38 -0.04 0.89 0.43 1sxjG1 SER 155 H -0.00 0.42 0.06 -0.55 8.46 8.39 1sxjG1 SER 155 HA 0.00 0.11 0.75 -0.75 4.49 4.60 1sxjG1 SER 155 HB2 0.01 -0.00 -0.59 -0.04 3.95 3.33 1sxjG1 SER 155 HB3 0.02 0.16 -0.01 -0.04 3.93 4.06 1sxjG1 ASP 156 H 0.00 0.17 0.17 -0.55 8.40 8.20 1sxjG1 ASP 156 HA -0.02 0.16 0.63 -0.75 4.63 4.65 1sxjG1 ASP 156 HB2 0.00 0.02 0.13 -0.04 2.71 2.82 1sxjG1 ASP 156 HB3 -0.01 -0.05 0.14 -0.04 2.70 2.74 1sxjG1 SER 157 H 0.02 0.12 -0.16 -0.55 8.46 7.89 1sxjG1 SER 157 HA 0.05 0.17 0.99 -0.75 4.49 4.95 1sxjG1 SER 157 HB2 0.02 -0.00 0.04 -0.04 3.95 3.96 1sxjG1 SER 157 HB3 0.02 0.04 -0.08 -0.04 3.93 3.87 1sxjG1 ILE 158 H 0.11 0.67 0.24 -0.55 8.25 8.71 1sxjG1 ILE 158 HA 0.09 0.28 1.05 -0.75 4.18 4.85 1sxjG1 ILE 158 HB 0.17 -0.06 0.01 -0.04 1.89 1.97 1sxjG1 ILE 158 HG12 0.04 0.01 -0.16 -0.04 1.49 1.34 1sxjG1 ILE 158 HG13 0.07 0.06 -0.14 -0.04 1.21 1.15 1sxjG1 ILE 158 HG23 0.26 -0.00 -0.28 -0.04 0.93 0.87 1sxjG1 ILE 158 HD13 0.03 -0.02 -0.65 -0.04 0.88 0.20 1sxjG1 ASN 159 H 0.08 0.75 0.36 -0.55 8.53 9.17 1sxjG1 ASN 159 HA -0.01 0.16 1.02 -0.75 4.76 5.17 1sxjG1 ASN 159 HB2 0.00 -0.05 0.03 -0.04 2.88 2.82 1sxjG1 ASN 159 HB3 0.03 -0.04 0.19 -0.04 2.79 2.93 1sxjG1 ASN 159 HD21 -0.05 -0.08 -0.16 -0.04 7.03 6.70 1sxjG1 ASN 159 HD22 -0.08 0.30 -0.14 -0.04 7.74 7.79 1sxjG1 ILE 160 H 0.00 0.64 0.35 -0.55 8.25 8.69 1sxjG1 ILE 160 HA -0.09 0.28 0.88 -0.75 4.18 4.49 1sxjG1 ILE 160 HB 0.24 -0.04 0.09 -0.04 1.89 2.14 1sxjG1 ILE 160 HG12 0.38 0.03 -0.14 -0.04 1.49 1.72 1sxjG1 ILE 160 HG13 0.47 0.00 -0.23 -0.04 1.21 1.41 1sxjG1 ILE 160 HG23 -0.17 0.01 -0.07 -0.04 0.93 0.66 1sxjG1 ILE 160 HD13 0.58 -0.01 -0.11 -0.04 0.88 1.30 1sxjG1 ILE 162 HA -0.08 0.15 0.44 -0.75 4.18 3.93 1sxjG1 ILE 162 HB -0.05 -0.04 0.21 -0.04 1.89 1.96 1sxjG1 ILE 162 HG12 -0.10 0.05 -0.32 -0.04 1.49 1.08 1sxjG1 ILE 162 HG13 -0.09 -0.05 -0.09 -0.04 1.21 0.93 1sxjG1 ILE 162 HG23 -0.05 -0.03 -0.14 -0.04 0.93 0.66 1sxjG1 ILE 162 HD13 -0.16 -0.02 0.03 -0.04 0.88 0.68 1sxjG1 THR 163 H -0.04 0.35 0.20 -0.55 8.28 8.24 1sxjG1 THR 163 HA -0.02 0.11 1.02 -0.75 4.39 4.74 1sxjG1 THR 163 HB -0.02 0.01 0.05 -0.04 4.32 4.31 1sxjG1 THR 163 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.05 1sxjG1 LYS 164 H -0.02 0.15 0.09 -0.55 8.42 8.09 1sxjG1 LYS 164 HA -0.01 0.01 0.30 -0.75 4.32 3.87 1sxjG1 LYS 164 HB2 -0.01 0.16 -0.07 -0.04 1.87 1.91 1sxjG1 LYS 164 HB3 -0.01 0.01 0.14 -0.04 1.79 1.89 1sxjG1 LYS 164 HG2 -0.01 -0.07 -0.15 -0.04 1.46 1.19 1sxjG1 LYS 164 HG3 -0.01 0.01 -0.06 -0.04 1.46 1.36 1sxjG1 LYS 164 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1sxjG1 LYS 164 HD3 -0.01 0.00 0.06 -0.04 1.68 1.69 1sxjG1 LYS 164 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 1sxjG1 LYS 164 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1sxjG1 GLU 165 H -0.02 0.05 -0.21 -0.55 8.60 7.88 1sxjG1 GLU 165 HA -0.02 -0.03 0.20 -0.75 4.29 3.69 1sxjG1 GLU 165 HB2 -0.00 0.10 -0.11 -0.04 2.09 2.03 1sxjG1 GLU 165 HB3 -0.00 0.02 0.14 -0.04 1.99 2.10 1sxjG1 GLU 165 HG2 -0.01 0.03 0.00 -0.04 2.34 2.32 1sxjG1 GLU 165 HG3 -0.01 -0.08 -0.08 -0.04 2.34 2.12 1sxjG1 THR 166 H -0.03 0.11 -0.21 -0.55 8.28 7.60 1sxjG1 THR 166 HA 0.00 0.10 0.61 -0.75 4.39 4.35 1sxjG1 THR 166 HB -0.02 0.19 -0.02 -0.04 4.32 4.43 1sxjG1 THR 166 HG23 -0.00 -0.04 -0.22 -0.04 1.22 0.91 1sxjG1 ILE 167 H 0.00 0.61 0.28 -0.55 8.25 8.60 1sxjG1 ILE 167 HA -0.13 0.12 0.90 -0.75 4.18 4.31 1sxjG1 ILE 167 HB 0.06 0.03 0.24 -0.04 1.89 2.18 1sxjG1 ILE 167 HG12 0.00 -0.02 -0.01 -0.04 1.49 1.43 1sxjG1 ILE 167 HG13 -0.07 -0.01 -0.05 -0.04 1.21 1.04 1sxjG1 ILE 167 HG23 -0.22 -0.01 -0.13 -0.04 0.93 0.53 1sxjG1 ILE 167 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 1sxjG1 LYS 168 H -0.22 0.27 0.25 -0.55 8.42 8.16 1sxjG1 LYS 168 HA 0.02 0.31 1.24 -0.75 4.32 5.12 1sxjG1 LYS 168 HB2 -0.02 -0.01 -0.13 -0.04 1.87 1.66 1sxjG1 LYS 168 HB3 -0.06 0.01 0.12 -0.04 1.79 1.81 1sxjG1 LYS 168 HG2 0.01 -0.02 -0.39 -0.04 1.46 1.02 1sxjG1 LYS 168 HG3 0.04 0.05 -0.09 -0.04 1.46 1.41 1sxjG1 LYS 168 HD2 0.00 -0.00 -0.10 -0.04 1.69 1.55 1sxjG1 LYS 168 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.53 1sxjG1 LYS 168 HE2 0.02 -0.02 -0.14 -0.04 2.99 2.81 1sxjG1 LYS 168 HE3 0.02 -0.01 -0.13 -0.04 2.99 2.83 1sxjG1 PHE 169 H 0.30 0.68 0.37 -0.55 8.34 9.14 1sxjG1 PHE 169 HA 0.07 0.33 1.10 -0.75 4.62 5.37 1sxjG1 PHE 169 HB2 0.06 -0.07 0.11 -0.04 3.15 3.21 1sxjG1 PHE 169 HB3 0.08 0.02 -0.05 -0.04 3.06 3.06 1sxjG1 PHE 169 HD2 0.13 0.05 -0.13 -0.04 7.28 7.29 1sxjG1 PHE 169 HE2 0.23 -0.00 -0.14 -0.04 7.38 7.43 1sxjG1 PHE 169 HZ 0.14 -0.01 -0.12 -0.04 7.32 7.28 1sxjG1 VAL 170 H 0.14 0.81 0.44 -0.55 8.24 9.07 1sxjG1 VAL 170 HA 0.09 0.40 1.30 -0.75 4.13 5.17 1sxjG1 VAL 170 HB 0.04 -0.04 0.07 -0.04 2.12 2.15 1sxjG1 VAL 170 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 1sxjG1 VAL 170 HG23 0.04 -0.00 -0.21 -0.04 0.95 0.73 1sxjG1 ALA 171 H 0.05 0.58 0.36 -0.55 8.40 8.84 1sxjG1 ALA 171 HA 0.04 0.17 0.91 -0.75 4.34 4.71 1sxjG1 ALA 171 HB3 0.03 -0.01 0.06 -0.04 1.41 1.45 1sxjG1 ASP 172 H 0.02 0.22 0.11 -0.55 8.40 8.21 1sxjG1 ASP 172 HA 0.01 0.15 1.15 -0.75 4.63 5.19 1sxjG1 ASP 172 HB2 0.02 -0.06 0.06 -0.04 2.71 2.68 1sxjG1 ASP 172 HB3 0.01 0.03 0.13 -0.04 2.70 2.83 1sxjG1 GLY 173 H 0.01 0.58 0.25 -0.55 8.43 8.72 1sxjG1 GLY 173 HA2 0.01 0.09 0.97 -0.51 4.01 4.57 1sxjG1 GLY 173 HA3 0.00 0.31 0.51 -0.51 4.01 4.33 1sxjG1 ASP 174 H 0.00 0.13 0.27 -0.55 8.40 8.25 1sxjG1 ASP 174 HA 0.00 0.19 0.78 -0.75 4.63 4.85 1sxjG1 ASP 174 HB2 0.00 -0.00 0.11 -0.04 2.71 2.78 1sxjG1 ASP 174 HB3 0.00 0.02 0.09 -0.04 2.70 2.77 1sxjG1 ILE 175 H 0.00 0.07 0.18 -0.55 8.25 7.94 1sxjG1 ILE 175 HA -0.00 0.08 0.47 -0.75 4.18 3.98 1sxjG1 ILE 175 HB -0.00 0.01 0.08 -0.04 1.89 1.94 1sxjG1 ILE 175 HG12 -0.00 -0.04 0.17 -0.04 1.49 1.58 1sxjG1 ILE 175 HG13 -0.00 0.04 -0.19 -0.04 1.21 1.02 1sxjG1 ILE 175 HG23 -0.00 -0.01 0.09 -0.04 0.93 0.97 1sxjG1 ILE 175 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 1sxjG1 GLY 176 H 0.00 0.13 -0.30 -0.55 8.43 7.72 1sxjG1 GLY 176 HA2 0.00 0.08 0.21 -0.51 4.01 3.79 1sxjG1 GLY 176 HA3 0.00 0.10 0.46 -0.51 4.01 4.06 1sxjG1 SER 177 H 0.01 0.18 0.19 -0.55 8.46 8.29 1sxjG1 SER 177 HA 0.01 0.24 1.20 -0.75 4.49 5.19 1sxjG1 SER 177 HB2 0.02 0.01 0.09 -0.04 3.95 4.03 1sxjG1 SER 177 HB3 0.01 -0.02 -0.03 -0.04 3.93 3.85 1sxjG1 GLY 178 H 0.02 0.59 0.37 -0.55 8.43 8.87 1sxjG1 GLY 178 HA2 0.02 0.15 0.91 -0.51 4.01 4.58 1sxjG1 GLY 178 HA3 0.02 0.03 0.34 -0.51 4.01 3.88 1sxjG1 SER 179 H 0.03 0.24 0.16 -0.55 8.46 8.34 1sxjG1 SER 179 HA 0.07 0.36 1.20 -0.75 4.49 5.37 1sxjG1 SER 179 HB2 0.03 -0.03 0.07 -0.04 3.95 3.98 1sxjG1 SER 179 HB3 0.04 0.04 -0.05 -0.04 3.93 3.92 1sxjG1 VAL 180 H 0.13 0.73 0.35 -0.55 8.24 8.90 1sxjG1 VAL 180 HA 0.07 0.15 0.92 -0.75 4.13 4.52 1sxjG1 VAL 180 HB 0.18 -0.03 0.11 -0.04 2.12 2.34 1sxjG1 VAL 180 HG13 0.08 -0.00 -0.12 -0.04 0.97 0.89 1sxjG1 VAL 180 HG23 0.02 -0.00 -0.18 -0.04 0.95 0.74 1sxjG1 ILE 181 H 0.07 0.25 0.18 -0.55 8.25 8.20 1sxjG1 ILE 181 HA 0.11 0.36 1.16 -0.75 4.18 5.06 1sxjG1 ILE 181 HB 0.04 -0.05 0.05 -0.04 1.89 1.88 1sxjG1 ILE 181 HG12 0.03 0.05 0.00 -0.04 1.49 1.54 1sxjG1 ILE 181 HG13 0.05 -0.11 -0.46 -0.04 1.21 0.65 1sxjG1 ILE 181 HG23 0.02 0.01 -0.23 -0.04 0.93 0.69 1sxjG1 ILE 181 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.75 1sxjG1 ILE 182 H 0.09 0.74 0.34 -0.55 8.25 8.87 1sxjG1 ILE 182 HA 0.05 0.13 0.97 -0.75 4.18 4.58 1sxjG1 ILE 182 HB 0.11 0.05 0.02 -0.04 1.89 2.03 1sxjG1 ILE 182 HG12 0.19 0.05 0.12 -0.04 1.49 1.82 1sxjG1 ILE 182 HG13 0.12 -0.00 -0.03 -0.04 1.21 1.25 1sxjG1 ILE 182 HG23 0.13 -0.01 -0.23 -0.04 0.93 0.78 1sxjG1 ILE 182 HD13 0.22 -0.01 -0.08 -0.04 0.88 0.98 1sxjG1 LYS 183 H 0.02 0.16 0.17 -0.55 8.42 8.21 1sxjG1 LYS 183 HA 0.04 0.17 0.92 -0.75 4.32 4.70 1sxjG1 LYS 183 HB2 -0.00 -0.04 0.13 -0.04 1.87 1.92 1sxjG1 LYS 183 HB3 0.02 0.12 0.10 -0.04 1.79 2.00 1sxjG1 LYS 183 HG2 0.00 -0.09 -0.05 -0.04 1.46 1.28 1sxjG1 LYS 183 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 1sxjG1 LYS 183 HD2 0.01 -0.03 -0.10 -0.04 1.69 1.53 1sxjG1 LYS 183 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.54 1sxjG1 LYS 183 HE2 0.00 0.03 0.07 -0.04 2.99 3.04 1sxjG1 LYS 183 HE3 0.01 -0.08 0.06 -0.04 2.99 2.94 1sxjG1 PRO 184 HA 0.16 0.09 0.43 -0.51 4.44 4.61 1sxjG1 PRO 184 HB2 0.05 -0.04 0.00 -0.04 2.28 2.25 1sxjG1 PRO 184 HB3 0.03 0.05 -0.01 -0.04 2.02 2.05 1sxjG1 PRO 184 HG2 0.02 0.01 -0.05 -0.04 2.03 1.97 1sxjG1 PRO 184 HG3 0.03 0.08 -0.10 -0.04 2.03 1.99 1sxjG1 PRO 184 HD2 0.04 0.17 0.20 -0.04 3.68 4.05 1sxjG1 PRO 184 HD3 0.03 0.09 0.25 -0.04 3.65 3.98 1sxjG1 PHE 185 H 0.07 0.67 0.47 -0.55 8.34 9.01 1sxjG1 PHE 185 HA -0.00 0.05 0.41 -0.75 4.62 4.32 1sxjG1 PHE 185 HB2 -0.00 -0.09 0.16 -0.04 3.15 3.18 1sxjG1 PHE 185 HB3 -0.00 0.27 -0.10 -0.04 3.06 3.19 1sxjG1 PHE 185 HD2 0.00 0.04 -0.06 -0.04 7.28 7.22 1sxjG1 PHE 185 HE2 -0.00 -0.00 -0.01 -0.04 7.38 7.32 1sxjG1 PHE 185 HZ -0.01 0.12 0.03 -0.04 7.32 7.41 1sxjG1 VAL 186 H 0.06 0.23 0.08 -0.55 8.24 8.05 1sxjG1 VAL 186 HA -0.43 0.11 0.82 -0.75 4.13 3.88 1sxjG1 VAL 186 HB -0.05 -0.02 0.11 -0.04 2.12 2.13 1sxjG1 VAL 186 HG13 -0.09 -0.00 -0.10 -0.04 0.97 0.74 1sxjG1 VAL 186 HG23 -0.10 0.00 -0.26 -0.04 0.95 0.56 1sxjG1 ASP 187 H -0.32 0.19 -0.04 -0.55 8.40 7.69 1sxjG1 ASP 187 HA 0.07 0.21 0.58 -0.75 4.63 4.73 1sxjG1 ASP 187 HB2 0.25 0.03 -0.07 -0.04 2.71 2.87 1sxjG1 ASP 187 HB3 0.00 0.07 -0.06 -0.04 2.70 2.67 1sxjG1 GLU 189 HA 0.04 -0.02 0.32 -0.75 4.29 3.87 1sxjG1 GLU 189 HB2 0.05 -0.00 0.07 -0.04 2.09 2.16 1sxjG1 GLU 189 HB3 0.08 -0.08 -0.11 -0.04 1.99 1.85 1sxjG1 GLU 189 HG2 0.03 -0.00 -0.00 -0.04 2.34 2.33 1sxjG1 GLU 189 HG3 0.05 -0.00 -0.04 -0.04 2.34 2.31 1sxjG1 HIS 190 H 0.11 0.21 -0.77 -0.55 8.41 7.42 1sxjG1 HIS 190 HA 0.00 0.16 0.85 -0.75 4.63 4.89 1sxjG1 HIS 190 HB2 0.02 0.06 -0.12 -0.04 3.26 3.18 1sxjG1 HIS 190 HB3 0.02 -0.03 0.12 -0.04 3.20 3.27 1sxjG1 HIS 190 HD2 -0.00 -0.03 -0.01 -0.04 6.97 6.88 1sxjG1 HIS 190 HE1 0.02 0.03 -0.04 -0.04 7.75 7.71 1sxjG1 PRO 191 HA -0.07 0.08 0.45 -0.51 4.44 4.39 1sxjG1 PRO 191 HB2 0.02 -0.01 0.01 -0.04 2.28 2.26 1sxjG1 PRO 191 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 1sxjG1 PRO 191 HG2 0.03 0.02 0.01 -0.04 2.03 2.05 1sxjG1 PRO 191 HG3 0.01 0.08 -0.05 -0.04 2.03 2.03 1sxjG1 PRO 191 HD2 0.14 0.05 0.16 -0.04 3.68 3.98 1sxjG1 PRO 191 HD3 0.08 0.25 -0.11 -0.04 3.65 3.83 1sxjG1 GLU 192 H 0.05 0.09 -0.36 -0.55 8.60 7.84 1sxjG1 GLU 192 HA -0.10 0.12 0.45 -0.75 4.29 4.01 1sxjG1 GLU 192 HB2 -0.12 0.01 0.01 -0.04 2.09 1.95 1sxjG1 GLU 192 HB3 -0.06 -0.00 0.07 -0.04 1.99 1.96 1sxjG1 GLU 192 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 1sxjG1 GLU 192 HG3 0.14 -0.01 0.00 -0.04 2.34 2.43 1sxjG1 THR 193 H -0.42 0.52 -0.26 -0.55 8.28 7.57 1sxjG1 THR 193 HA -0.16 0.16 0.88 -0.75 4.39 4.51 1sxjG1 THR 193 HB 0.00 -0.03 0.18 -0.04 4.32 4.43 1sxjG1 THR 193 HG23 -0.42 -0.03 -0.04 -0.04 1.22 0.69 1sxjG1 SER 194 H -0.24 0.29 -0.29 -0.55 8.46 7.68 1sxjG1 SER 194 HA -1.02 0.04 0.64 -0.75 4.49 3.40 1sxjG1 SER 194 HB2 -0.45 0.30 0.24 -0.04 3.95 4.00 1sxjG1 SER 194 HB3 -0.39 -0.26 0.17 -0.04 3.93 3.42 1sxjG1 ILE 195 H -0.56 0.16 0.25 -0.55 8.25 7.55 1sxjG1 ILE 195 HA -0.04 0.22 0.99 -0.75 4.18 4.60 1sxjG1 ILE 195 HB 0.22 -0.09 0.15 -0.04 1.89 2.13 1sxjG1 ILE 195 HG12 0.54 -0.02 0.06 -0.04 1.49 2.03 1sxjG1 ILE 195 HG13 0.30 -0.00 -0.04 -0.04 1.21 1.43 1sxjG1 ILE 195 HG23 0.08 0.04 -0.05 -0.04 0.93 0.96 1sxjG1 ILE 195 HD13 0.12 0.01 -0.08 -0.04 0.88 0.88 1sxjG1 LYS 196 H -0.06 0.45 0.30 -0.55 8.42 8.56 1sxjG1 LYS 196 HA -0.05 0.15 0.74 -0.75 4.32 4.41 1sxjG1 LYS 196 HB2 -0.07 -0.03 0.05 -0.04 1.87 1.78 1sxjG1 LYS 196 HB3 -0.06 -0.09 0.13 -0.04 1.79 1.73 1sxjG1 LYS 196 HG2 -0.09 0.07 -0.13 -0.04 1.46 1.27 1sxjG1 LYS 196 HG3 -0.07 -0.02 -0.06 -0.04 1.46 1.27 1sxjG1 LYS 196 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.55 1sxjG1 LYS 196 HD3 -0.10 0.07 -0.17 -0.04 1.68 1.44 1sxjG1 LYS 196 HE2 -0.06 -0.02 -0.05 -0.04 2.99 2.82 1sxjG1 LYS 196 HE3 -0.07 -0.02 -0.06 -0.04 2.99 2.81 1sxjG1 LEU 197 H -0.04 0.14 0.05 -0.55 8.37 7.97 1sxjG1 LEU 197 HA -0.05 0.00 0.38 -0.75 4.35 3.92 1sxjG1 LEU 197 HB2 -0.02 0.25 0.26 -0.04 1.64 2.10 1sxjG1 LEU 197 HB3 -0.01 -0.01 -0.11 -0.04 1.64 1.47 1sxjG1 LEU 197 HG -0.02 -0.02 -0.24 -0.04 1.64 1.32 1sxjG1 LEU 197 HD13 -0.05 -0.00 -0.14 -0.04 0.93 0.69 1sxjG1 LEU 197 HD23 -0.02 -0.00 -0.19 -0.04 0.89 0.63 1sxjG1 GLU 198 H -0.05 0.56 0.12 -0.55 8.60 8.69 1sxjG1 GLU 198 HA -0.03 0.23 0.79 -0.75 4.29 4.53 1sxjG1 GLU 198 HB2 -0.04 0.02 0.21 -0.04 2.09 2.24 1sxjG1 GLU 198 HB3 -0.03 0.03 0.10 -0.04 1.99 2.06 1sxjG1 GLU 198 HG2 -0.03 0.00 -0.08 -0.04 2.34 2.19 1sxjG1 GLU 198 HG3 -0.05 0.00 0.02 -0.04 2.34 2.27 1sxjG1 ASP 200 HA -0.01 -0.14 0.24 -0.75 4.63 3.97 1sxjG1 ASP 200 HB2 -0.00 0.14 0.18 -0.04 2.71 2.98 1sxjG1 ASP 200 HB3 -0.01 -0.11 0.06 -0.04 2.70 2.60 1sxjG1 GLN 201 H -0.01 0.63 0.29 -0.55 8.47 8.83 1sxjG1 GLN 201 HA -0.01 0.02 0.64 -0.75 4.36 4.25 1sxjG1 GLN 201 HB2 -0.00 -0.07 0.08 -0.04 2.15 2.11 1sxjG1 GLN 201 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.09 1sxjG1 GLN 201 HG2 -0.01 0.07 -0.65 -0.04 2.40 1.78 1sxjG1 GLN 201 HG3 -0.01 -0.10 -0.04 -0.04 2.39 2.20 1sxjG1 GLN 201 HE21 -0.01 -0.06 0.06 -0.04 6.97 6.92 1sxjG1 GLN 201 HE22 -0.01 -0.05 0.03 -0.04 7.69 7.62 1sxjG1 PRO 202 HA -0.02 0.29 0.59 -0.51 4.44 4.79 1sxjG1 PRO 202 HB2 -0.01 -0.04 0.03 -0.04 2.28 2.21 1sxjG1 PRO 202 HB3 -0.02 0.04 0.15 -0.04 2.02 2.15 1sxjG1 PRO 202 HG2 -0.01 0.00 0.10 -0.04 2.03 2.09 1sxjG1 PRO 202 HG3 -0.01 -0.04 0.13 -0.04 2.03 2.07 1sxjG1 PRO 202 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 1sxjG1 PRO 202 HD3 -0.01 0.13 0.22 -0.04 3.65 3.94 1sxjG1 VAL 203 H -0.03 0.52 0.27 -0.55 8.24 8.45 1sxjG1 VAL 203 HA -0.01 0.03 0.76 -0.75 4.13 4.15 1sxjG1 VAL 203 HB -0.01 -0.07 -0.11 -0.04 2.12 1.89 1sxjG1 VAL 203 HG13 0.00 0.03 -0.26 -0.04 0.97 0.70 1sxjG1 VAL 203 HG23 -0.04 0.04 0.05 -0.04 0.95 0.97 1sxjG1 ASP 204 H -0.02 0.14 0.02 -0.55 8.40 7.99 1sxjG1 ASP 204 HA -0.05 0.33 0.84 -0.75 4.63 5.00 1sxjG1 ASP 204 HB2 -0.03 0.03 -0.16 -0.04 2.71 2.51 1sxjG1 ASP 204 HB3 -0.03 -0.05 0.12 -0.04 2.70 2.70 1sxjG1 LEU 205 H -0.09 0.55 0.16 -0.55 8.37 8.44 1sxjG1 LEU 205 HA -0.17 0.21 0.98 -0.75 4.35 4.61 1sxjG1 LEU 205 HB2 -0.26 -0.00 0.02 -0.04 1.64 1.36 1sxjG1 LEU 205 HB3 -0.54 0.00 0.06 -0.04 1.64 1.11 1sxjG1 LEU 205 HG -0.03 -0.12 -0.33 -0.04 1.64 1.12 1sxjG1 LEU 205 HD13 0.16 0.01 -0.10 -0.04 0.93 0.95 1sxjG1 LEU 205 HD23 -0.04 0.05 -0.01 -0.04 0.89 0.85 1sxjG1 THR 206 H -0.35 0.23 0.20 -0.55 8.28 7.80 1sxjG1 THR 206 HA -0.22 0.24 1.04 -0.75 4.39 4.70 1sxjG1 THR 206 HB -0.11 -0.01 0.06 -0.04 4.32 4.22 1sxjG1 THR 206 HG23 -0.02 -0.01 -0.28 -0.04 1.22 0.87 1sxjG1 PHE 207 H 0.05 0.68 0.28 -0.55 8.34 8.80 1sxjG1 PHE 207 HA 0.09 0.19 0.98 -0.75 4.62 5.13 1sxjG1 PHE 207 HB2 0.14 0.02 -0.02 -0.04 3.15 3.26 1sxjG1 PHE 207 HB3 0.14 0.00 -0.00 -0.04 3.06 3.17 1sxjG1 PHE 207 HD2 0.17 0.09 -0.14 -0.04 7.28 7.36 1sxjG1 PHE 207 HE2 0.12 0.05 -0.06 -0.04 7.38 7.45 1sxjG1 PHE 207 HZ 0.05 0.01 -0.04 -0.04 7.32 7.29 1sxjG1 GLY 208 H 0.34 0.21 0.16 -0.55 8.43 8.59 1sxjG1 GLY 208 HA2 0.11 0.20 0.68 -0.51 4.01 4.49 1sxjG1 GLY 208 HA3 0.25 0.01 0.41 -0.51 4.01 4.17 1sxjG1 ALA 209 H 0.03 0.82 0.31 -0.55 8.40 9.01 1sxjG1 ALA 209 HA 0.01 0.03 0.28 -0.75 4.34 3.91 1sxjG1 ALA 209 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.31 1sxjG1 LYS 210 H -0.16 0.13 -0.20 -0.55 8.42 7.63 1sxjG1 LYS 210 HA -0.16 0.14 0.36 -0.75 4.32 3.91 1sxjG1 LYS 210 HB2 -0.25 0.03 0.09 -0.04 1.87 1.71 1sxjG1 LYS 210 HB3 -0.69 -0.03 0.01 -0.04 1.79 1.03 1sxjG1 LYS 210 HG2 -0.22 -0.00 -0.06 -0.04 1.46 1.14 1sxjG1 LYS 210 HG3 -0.16 0.04 0.01 -0.04 1.46 1.32 1sxjG1 LYS 210 HD2 -0.13 0.04 -0.03 -0.04 1.69 1.53 1sxjG1 LYS 210 HD3 -0.25 -0.01 -0.01 -0.04 1.68 1.36 1sxjG1 LYS 210 HE2 -0.14 -0.01 -0.03 -0.04 2.99 2.77 1sxjG1 LYS 210 HE3 -0.69 -0.04 -0.15 -0.04 2.99 2.07 1sxjG1 TYR 211 H -0.26 0.24 -0.23 -0.55 8.29 7.49 1sxjG1 TYR 211 HA -0.02 0.10 0.47 -0.75 4.56 4.36 1sxjG1 TYR 211 HB2 -0.00 0.11 0.03 -0.04 3.06 3.16 1sxjG1 TYR 211 HB3 -0.01 -0.01 0.03 -0.04 2.98 2.96 1sxjG1 TYR 211 HD2 0.05 0.00 0.05 -0.04 7.15 7.21 1sxjG1 TYR 211 HE2 0.03 -0.01 0.02 -0.04 6.85 6.86 1sxjG1 LEU 212 H -0.02 0.35 -0.29 -0.55 8.37 7.86 1sxjG1 LEU 212 HA -0.28 0.06 0.51 -0.75 4.35 3.88 1sxjG1 LEU 212 HB2 -0.09 0.14 0.04 -0.04 1.64 1.69 1sxjG1 LEU 212 HB3 -0.22 -0.00 -0.05 -0.04 1.64 1.33 1sxjG1 LEU 212 HG 0.06 0.05 -0.15 -0.04 1.64 1.56 1sxjG1 LEU 212 HD13 0.18 0.01 -0.12 -0.04 0.93 0.96 1sxjG1 LEU 212 HD23 -0.26 -0.01 -0.11 -0.04 0.89 0.47 1sxjG1 LEU 213 H -0.11 0.50 -0.15 -0.55 8.37 8.06 1sxjG1 LEU 213 HA -0.15 0.04 0.29 -0.75 4.35 3.77 1sxjG1 LEU 213 HB2 -0.10 0.10 0.10 -0.04 1.64 1.70 1sxjG1 LEU 213 HB3 -0.09 -0.02 -0.05 -0.04 1.64 1.44 1sxjG1 LEU 213 HG -0.10 0.08 -0.03 -0.04 1.64 1.55 1sxjG1 LEU 213 HD13 -0.08 -0.02 -0.08 -0.04 0.93 0.72 1sxjG1 LEU 213 HD23 -0.11 -0.00 -0.09 -0.04 0.89 0.65 1sxjG1 ASP 214 H -0.08 0.11 -0.76 -0.55 8.40 7.12 1sxjG1 ASP 214 HA -0.04 0.14 0.56 -0.75 4.63 4.55 1sxjG1 ASP 214 HB2 -0.00 0.13 0.04 -0.04 2.71 2.85 1sxjG1 ASP 214 HB3 0.06 0.04 -0.02 -0.04 2.70 2.74 1sxjG1 ILE 215 H -0.19 0.31 -0.14 -0.55 8.25 7.68 1sxjG1 ILE 215 HA -0.76 0.11 0.48 -0.75 4.18 3.26 1sxjG1 ILE 215 HB -0.46 0.04 0.14 -0.04 1.89 1.58 1sxjG1 ILE 215 HG12 -0.42 -0.04 -0.01 -0.04 1.49 0.98 1sxjG1 ILE 215 HG13 -0.19 0.35 0.13 -0.04 1.21 1.45 1sxjG1 ILE 215 HG23 -0.82 -0.02 -0.12 -0.04 0.93 -0.07 1sxjG1 ILE 215 HD13 -0.53 -0.05 -0.11 -0.04 0.88 0.16 1sxjG1 ILE 216 H -0.19 0.57 -0.19 -0.55 8.25 7.89 1sxjG1 ILE 216 HA 0.10 0.00 0.27 -0.75 4.18 3.80 1sxjG1 ILE 216 HB -0.13 -0.08 0.04 -0.04 1.89 1.69 1sxjG1 ILE 216 HG12 -0.16 0.05 -0.16 -0.04 1.49 1.18 1sxjG1 ILE 216 HG13 -0.12 0.03 -0.37 -0.04 1.21 0.72 1sxjG1 ILE 216 HG23 -0.45 0.07 -0.07 -0.04 0.93 0.45 1sxjG1 ILE 216 HD13 -0.17 -0.02 -0.07 -0.04 0.88 0.58 1sxjG1 LYS 217 H -0.12 0.28 -1.09 -0.55 8.42 6.93 1sxjG1 LYS 217 HA -0.09 0.06 0.43 -0.75 4.32 3.97 1sxjG1 LYS 217 HB2 -0.00 0.30 0.02 -0.04 1.87 2.15 1sxjG1 LYS 217 HB3 -0.02 0.03 0.02 -0.04 1.79 1.78 1sxjG1 LYS 217 HG2 -0.05 -0.06 -0.03 -0.04 1.46 1.28 1sxjG1 LYS 217 HG3 -0.06 0.07 -0.06 -0.04 1.46 1.37 1sxjG1 LYS 217 HD2 0.01 0.03 0.02 -0.04 1.69 1.70 1sxjG1 LYS 217 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.57 1sxjG1 LYS 217 HE2 -0.04 -0.05 -0.04 -0.04 2.99 2.82 1sxjG1 LYS 217 HE3 -0.04 0.20 -0.01 -0.04 2.99 3.10 1sxjG1 GLY 218 H -0.26 0.54 -0.29 -0.55 8.43 7.88 1sxjG1 GLY 218 HA2 -0.21 0.11 0.55 -0.51 4.01 3.95 1sxjG1 GLY 218 HA3 -0.65 0.05 0.33 -0.51 4.01 3.22 1sxjG1 SER 219 H -0.31 0.37 -0.83 -0.55 8.46 7.14 1sxjG1 SER 219 HA -0.25 0.04 0.46 -0.75 4.49 3.99 1sxjG1 SER 219 HB2 -0.06 0.15 0.13 -0.04 3.95 4.12 1sxjG1 SER 219 HB3 0.02 -0.14 0.01 -0.04 3.93 3.77 1sxjG1 SER 220 H -0.23 0.10 -0.22 -0.55 8.46 7.57 1sxjG1 SER 220 HA -0.04 0.08 0.47 -0.75 4.49 4.25 1sxjG1 SER 220 HB2 -0.04 -0.07 0.05 -0.04 3.95 3.86 1sxjG1 SER 220 HB3 -0.06 0.10 -0.25 -0.04 3.93 3.68 1sxjG1 LEU 221 H -0.14 0.07 0.25 -0.55 8.37 8.00 1sxjG1 LEU 221 HA 0.02 0.15 0.82 -0.75 4.35 4.59 1sxjG1 LEU 221 HB2 0.02 0.07 0.12 -0.04 1.64 1.80 1sxjG1 LEU 221 HB3 0.08 -0.06 -0.04 -0.04 1.64 1.57 1sxjG1 LEU 221 HG -0.08 -0.00 -0.09 -0.04 1.64 1.43 1sxjG1 LEU 221 HD13 0.09 0.01 -0.01 -0.04 0.93 0.98 1sxjG1 LEU 221 HD23 0.02 0.06 -0.48 -0.04 0.89 0.45 1sxjG1 SER 222 H 0.07 0.19 0.23 -0.55 8.46 8.41 1sxjG1 SER 222 HA 0.11 0.18 0.92 -0.75 4.49 4.94 1sxjG1 SER 222 HB2 0.21 0.27 0.07 -0.04 3.95 4.45 1sxjG1 SER 222 HB3 0.44 0.08 0.29 -0.04 3.93 4.70 1sxjG1 ASP 223 H 0.08 0.21 0.16 -0.55 8.40 8.31 1sxjG1 ASP 223 HA 0.09 0.08 0.50 -0.75 4.63 4.54 1sxjG1 ASP 223 HB2 0.06 0.02 0.11 -0.04 2.71 2.86 1sxjG1 ASP 223 HB3 0.06 0.01 0.17 -0.04 2.70 2.89 1sxjG1 ARG 224 H 0.11 0.08 -0.34 -0.55 8.46 7.76 1sxjG1 ARG 224 HA 0.04 0.17 1.03 -0.75 4.34 4.82 1sxjG1 ARG 224 HB2 -0.00 -0.05 -0.04 -0.04 1.90 1.77 1sxjG1 ARG 224 HB3 -0.04 0.06 -0.05 -0.04 1.80 1.73 1sxjG1 ARG 224 HG2 -0.02 0.20 -0.20 -0.04 1.67 1.61 1sxjG1 ARG 224 HG3 0.02 -0.15 -0.19 -0.04 1.67 1.30 1sxjG1 ARG 224 HD2 -0.03 -0.00 -0.06 -0.04 3.22 3.08 1sxjG1 ARG 224 HD3 -0.02 -0.04 -0.08 -0.04 3.22 3.04 1sxjG1 VAL 225 H -0.07 0.70 0.30 -0.55 8.24 8.63 1sxjG1 VAL 225 HA -0.40 0.34 1.13 -0.75 4.13 4.44 1sxjG1 VAL 225 HB -0.13 -0.03 -0.13 -0.04 2.12 1.79 1sxjG1 VAL 225 HG13 -0.21 0.02 -0.07 -0.04 0.97 0.66 1sxjG1 VAL 225 HG23 -0.73 0.02 -0.16 -0.04 0.95 0.04 1sxjG1 GLY 226 H -0.34 0.67 0.37 -0.55 8.43 8.57 1sxjG1 GLY 226 HA2 -0.24 0.19 0.92 -0.51 4.01 4.36 1sxjG1 GLY 226 HA3 -0.26 0.01 0.37 -0.51 4.01 3.63 1sxjG1 ILE 227 H -0.31 0.52 0.17 -0.55 8.25 8.08 1sxjG1 ILE 227 HA -0.64 0.46 1.11 -0.75 4.18 4.35 1sxjG1 ILE 227 HB -0.34 -0.08 0.01 -0.04 1.89 1.43 1sxjG1 ILE 227 HG12 -0.55 -0.03 -0.16 -0.04 1.49 0.72 1sxjG1 ILE 227 HG13 -0.70 0.06 -0.15 -0.04 1.21 0.38 1sxjG1 ILE 227 HG23 -0.61 -0.01 -0.23 -0.04 0.93 0.03 1sxjG1 ILE 227 HD13 -0.49 -0.10 -0.61 -0.04 0.88 -0.36 1sxjG1 ARG 228 H -0.64 0.50 0.30 -0.55 8.46 8.08 1sxjG1 ARG 228 HA -0.38 0.29 1.11 -0.75 4.34 4.61 1sxjG1 ARG 228 HB2 -1.23 -0.03 0.19 -0.04 1.90 0.79 1sxjG1 ARG 228 HB3 -1.66 0.01 0.03 -0.04 1.80 0.14 1sxjG1 ARG 228 HG2 -0.38 0.05 0.00 -0.04 1.67 1.31 1sxjG1 ARG 228 HG3 -0.49 -0.05 -0.19 -0.04 1.67 0.90 1sxjG1 ARG 228 HD2 -0.55 -0.03 -0.05 -0.04 3.22 2.56 1sxjG1 ARG 228 HD3 -0.48 0.01 -0.02 -0.04 3.22 2.69 1sxjG1 LEU 229 H -0.14 0.60 0.25 -0.55 8.37 8.54 1sxjG1 LEU 229 HA 0.01 0.20 1.01 -0.75 4.35 4.82 1sxjG1 LEU 229 HB2 -0.02 0.03 -0.03 -0.04 1.64 1.57 1sxjG1 LEU 229 HB3 0.06 0.01 -0.04 -0.04 1.64 1.62 1sxjG1 LEU 229 HG -0.17 -0.02 -0.29 -0.04 1.64 1.12 1sxjG1 LEU 229 HD13 0.00 0.02 -0.14 -0.04 0.93 0.76 1sxjG1 LEU 229 HD23 -0.19 0.05 -0.32 -0.04 0.89 0.38 1sxjG1 SER 230 H 0.13 0.39 0.09 -0.55 8.46 8.52 1sxjG1 SER 230 HA 0.05 0.07 0.75 -0.75 4.49 4.61 1sxjG1 SER 230 HB2 0.09 -0.06 -0.08 -0.04 3.95 3.86 1sxjG1 SER 230 HB3 0.07 0.10 -0.08 -0.04 3.93 3.98 1sxjG1 SER 231 H 0.02 0.22 0.15 -0.55 8.46 8.30 1sxjG1 SER 231 HA 0.02 0.06 0.34 -0.75 4.49 4.15 1sxjG1 SER 231 HB2 0.00 0.02 0.13 -0.04 3.95 4.06 1sxjG1 SER 231 HB3 0.00 0.04 0.18 -0.04 3.93 4.11 1sxjG1 GLU 232 H 0.01 -0.00 -0.55 -0.55 8.60 7.51 1sxjG1 GLU 232 HA 0.03 0.23 1.00 -0.75 4.29 4.80 1sxjG1 GLU 232 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 1sxjG1 GLU 232 HB3 0.01 0.01 0.18 -0.04 1.99 2.14 1sxjG1 GLU 232 HG2 0.01 0.07 -0.08 -0.04 2.34 2.30 1sxjG1 GLU 232 HG3 0.00 -0.11 -0.27 -0.04 2.34 1.92 1sxjG1 ALA 233 H 0.07 0.45 -0.03 -0.55 8.40 8.33 1sxjG1 ALA 233 HA 0.06 0.04 0.41 -0.75 4.34 4.09 1sxjG1 ALA 233 HB3 0.03 0.04 -0.04 -0.04 1.41 1.40 1sxjG1 PRO 234 HA 0.20 0.12 0.57 -0.51 4.44 4.82 1sxjG1 PRO 234 HB2 0.29 -0.00 -0.07 -0.04 2.28 2.46 1sxjG1 PRO 234 HB3 0.19 -0.02 -0.47 -0.04 2.02 1.67 1sxjG1 PRO 234 HG2 0.13 0.01 -0.00 -0.04 2.03 2.12 1sxjG1 PRO 234 HG3 0.11 0.03 0.01 -0.04 2.03 2.14 1sxjG1 PRO 234 HD2 0.16 0.09 0.16 -0.04 3.68 4.06 1sxjG1 PRO 234 HD3 0.09 0.10 0.18 -0.04 3.65 3.98 1sxjG1 ALA 235 H 0.23 0.46 0.36 -0.55 8.40 8.90 1sxjG1 ALA 235 HA -0.04 0.15 0.59 -0.75 4.34 4.28 1sxjG1 ALA 235 HB3 -0.24 -0.04 0.09 -0.04 1.41 1.17 1sxjG1 LEU 236 H -0.57 0.32 0.27 -0.55 8.37 7.85 1sxjG1 LEU 236 HA -0.49 0.43 1.16 -0.75 4.35 4.69 1sxjG1 LEU 236 HB2 -0.54 0.08 -0.07 -0.04 1.64 1.07 1sxjG1 LEU 236 HB3 -0.73 -0.09 0.23 -0.04 1.64 1.01 1sxjG1 LEU 236 HG -0.90 0.05 -0.11 -0.04 1.64 0.64 1sxjG1 LEU 236 HD13 -0.34 -0.01 -0.10 -0.04 0.93 0.44 1sxjG1 LEU 236 HD23 -0.45 -0.02 -0.38 -0.04 0.89 0.00 1sxjG1 PHE 237 H 0.09 0.61 0.34 -0.55 8.34 8.83 1sxjG1 PHE 237 HA -0.36 0.37 1.07 -0.75 4.62 4.95 1sxjG1 PHE 237 HB2 -0.11 -0.05 0.17 -0.04 3.15 3.11 1sxjG1 PHE 237 HB3 -0.30 0.02 0.01 -0.04 3.06 2.76 1sxjG1 PHE 237 HD2 -0.31 0.08 -0.11 -0.04 7.28 6.90 1sxjG1 PHE 237 HE2 -0.21 -0.01 -0.13 -0.04 7.38 6.99 1sxjG1 PHE 237 HZ -0.63 -0.00 -0.12 -0.04 7.32 6.53 1sxjG1 GLN 238 H -0.35 0.66 0.39 -0.55 8.47 8.62 1sxjG1 GLN 238 HA -0.00 0.31 1.21 -0.75 4.36 5.12 1sxjG1 GLN 238 HB2 -0.26 -0.00 -0.20 -0.04 2.15 1.65 1sxjG1 GLN 238 HB3 -0.25 -0.05 0.03 -0.04 2.02 1.71 1sxjG1 GLN 238 HG2 -0.06 -0.01 -0.40 -0.04 2.40 1.89 1sxjG1 GLN 238 HG3 -0.08 0.00 -0.14 -0.04 2.39 2.13 1sxjG1 GLN 238 HE21 -0.25 0.00 -0.12 -0.04 6.97 6.56 1sxjG1 GLN 238 HE22 -0.09 -0.02 -0.20 -0.04 7.69 7.34 1sxjG1 PHE 239 H 0.24 0.53 0.32 -0.55 8.34 8.87 1sxjG1 PHE 239 HA 0.06 0.21 1.01 -0.75 4.62 5.14 1sxjG1 PHE 239 HB2 0.17 0.03 0.26 -0.04 3.15 3.56 1sxjG1 PHE 239 HB3 0.11 -0.04 0.09 -0.04 3.06 3.17 1sxjG1 PHE 239 HD2 0.20 0.10 0.07 -0.04 7.28 7.60 1sxjG1 PHE 239 HE2 -0.04 0.03 -0.13 -0.04 7.38 7.20 1sxjG1 PHE 239 HZ 0.08 -0.02 -0.18 -0.04 7.32 7.16 1sxjG1 ASP 240 H 0.15 0.17 0.19 -0.55 8.40 8.36 1sxjG1 ASP 240 HA 0.18 0.21 0.97 -0.75 4.63 5.23 1sxjG1 ASP 240 HB2 0.07 -0.06 0.13 -0.04 2.71 2.81 1sxjG1 ASP 240 HB3 0.08 0.06 -0.06 -0.04 2.70 2.73 1sxjG1 LEU 241 H 0.15 0.70 0.19 -0.55 8.37 8.86 1sxjG1 LEU 241 HA 0.08 0.24 0.88 -0.75 4.35 4.80 1sxjG1 LEU 241 HB2 0.06 -0.11 -0.20 -0.04 1.64 1.35 1sxjG1 LEU 241 HB3 0.06 -0.03 -0.03 -0.04 1.64 1.59 1sxjG1 LEU 241 HG 0.15 -0.01 -0.37 -0.04 1.64 1.38 1sxjG1 LEU 241 HD13 0.07 0.01 -0.15 -0.04 0.93 0.82 1sxjG1 LEU 241 HD23 0.09 0.07 -0.13 -0.04 0.89 0.88 1sxjG1 LYS 242 H 0.04 0.22 0.14 -0.55 8.42 8.27 1sxjG1 LYS 242 HA 0.03 0.06 0.32 -0.75 4.32 3.98 1sxjG1 LYS 242 HB2 0.02 -0.03 0.07 -0.04 1.87 1.88 1sxjG1 LYS 242 HB3 0.02 0.06 0.06 -0.04 1.79 1.88 1sxjG1 LYS 242 HG2 0.03 0.01 0.09 -0.04 1.46 1.55 1sxjG1 LYS 242 HG3 0.03 0.00 0.13 -0.04 1.46 1.58 1sxjG1 LYS 242 HD2 0.02 -0.00 0.05 -0.04 1.69 1.71 1sxjG1 LYS 242 HD3 0.02 0.03 0.04 -0.04 1.68 1.72 1sxjG1 LYS 242 HE2 0.02 -0.00 0.04 -0.04 2.99 3.00 1sxjG1 LYS 242 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 1sxjG1 SER 243 H 0.02 -0.08 -0.76 -0.55 8.46 7.10 1sxjG1 SER 243 HA 0.01 0.23 0.82 -0.75 4.49 4.80 1sxjG1 SER 243 HB2 -0.03 -0.01 -0.04 -0.04 3.95 3.84 1sxjG1 SER 243 HB3 -0.01 -0.18 0.20 -0.04 3.93 3.89 1sxjG1 GLY 244 H 0.05 0.92 0.19 -0.55 8.43 9.04 1sxjG1 GLY 244 HA2 -0.05 0.01 0.35 -0.51 4.01 3.81 1sxjG1 GLY 244 HA3 -0.11 0.39 0.74 -0.51 4.01 4.52 1sxjG1 PHE 245 H -0.32 0.51 0.40 -0.55 8.34 8.38 1sxjG1 PHE 245 HA 0.08 0.08 0.63 -0.75 4.62 4.65 1sxjG1 PHE 245 HB2 0.05 0.05 0.07 -0.04 3.15 3.27 1sxjG1 PHE 245 HB3 0.03 0.14 -0.04 -0.04 3.06 3.15 1sxjG1 PHE 245 HD2 0.02 0.03 -0.44 -0.04 7.28 6.84 1sxjG1 PHE 245 HE2 0.02 0.01 -0.19 -0.04 7.38 7.17 1sxjG1 PHE 245 HZ 0.03 0.00 -0.14 -0.04 7.32 7.16 1sxjG1 LEU 246 H 0.35 0.52 0.30 -0.55 8.37 9.00 1sxjG1 LEU 246 HA 0.06 0.22 1.04 -0.75 4.35 4.91 1sxjG1 LEU 246 HB2 0.12 -0.02 0.03 -0.04 1.64 1.73 1sxjG1 LEU 246 HB3 0.33 -0.06 0.25 -0.04 1.64 2.11 1sxjG1 LEU 246 HG 0.07 0.00 -0.20 -0.04 1.64 1.47 1sxjG1 LEU 246 HD13 -0.48 0.03 -0.06 -0.04 0.93 0.38 1sxjG1 LEU 246 HD23 0.31 0.03 -0.06 -0.04 0.89 1.12 1sxjG1 GLN 247 H 0.17 0.73 0.34 -0.55 8.47 9.16 1sxjG1 GLN 247 HA 0.22 0.32 1.36 -0.75 4.36 5.50 1sxjG1 GLN 247 HB2 -0.13 0.04 -0.01 -0.04 2.15 2.01 1sxjG1 GLN 247 HB3 -0.11 -0.08 -0.05 -0.04 2.02 1.74 1sxjG1 GLN 247 HG2 0.43 0.13 0.03 -0.04 2.40 2.95 1sxjG1 GLN 247 HG3 0.39 -0.08 -0.03 -0.04 2.39 2.63 1sxjG1 GLN 247 HE21 0.16 -0.01 -0.14 -0.04 6.97 6.94 1sxjG1 GLN 247 HE22 0.37 -0.03 -0.12 -0.04 7.69 7.86 1sxjG1 PHE 248 H 0.31 0.80 0.46 -0.55 8.34 9.35 1sxjG1 PHE 248 HA 0.17 0.28 1.17 -0.75 4.62 5.48 1sxjG1 PHE 248 HB2 0.11 -0.09 0.17 -0.04 3.15 3.30 1sxjG1 PHE 248 HB3 0.07 -0.03 -0.01 -0.04 3.06 3.05 1sxjG1 PHE 248 HD2 0.13 0.03 -0.06 -0.04 7.28 7.34 1sxjG1 PHE 248 HE2 0.25 0.00 -0.06 -0.04 7.38 7.53 1sxjG1 PHE 248 HZ 0.15 0.25 -0.02 -0.04 7.32 7.67 1sxjG1 PHE 249 H 0.41 0.72 0.35 -0.55 8.34 9.27 1sxjG1 PHE 249 HA 0.11 0.52 1.06 -0.75 4.62 5.55 1sxjG1 PHE 249 HB2 0.03 -0.13 0.24 -0.04 3.15 3.24 1sxjG1 PHE 249 HB3 0.05 0.03 0.02 -0.04 3.06 3.13 1sxjG1 PHE 249 HD2 0.03 0.08 -0.15 -0.04 7.28 7.19 1sxjG1 PHE 249 HE2 0.03 -0.00 -0.16 -0.04 7.38 7.21 1sxjG1 PHE 249 HZ -0.02 -0.02 -0.15 -0.04 7.32 7.08 1sxjG1 LEU 250 H 0.17 0.49 0.13 -0.55 8.37 8.61 1sxjG1 LEU 250 HA 0.07 0.17 1.03 -0.75 4.35 4.87 1sxjG1 LEU 250 HB2 0.08 -0.02 -0.04 -0.04 1.64 1.63 1sxjG1 LEU 250 HB3 -0.00 -0.06 0.05 -0.04 1.64 1.59 1sxjG1 LEU 250 HG -0.01 -0.04 -0.08 -0.04 1.64 1.47 1sxjG1 LEU 250 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.70 1sxjG1 LEU 250 HD23 -0.05 0.09 -0.01 -0.04 0.89 0.87 1sxjG1 ALA 251 H 0.03 0.56 0.36 -0.55 8.40 8.81 1sxjG1 ALA 251 HA 0.14 0.04 0.64 -0.75 4.34 4.40 1sxjG1 ALA 251 HB3 0.02 -0.00 0.20 -0.04 1.41 1.59 1sxjG1 PRO 252 HA 0.13 0.07 0.59 -0.51 4.44 4.71 1sxjG1 PRO 252 HB2 -0.00 0.12 0.09 -0.04 2.28 2.45 1sxjG1 PRO 252 HB3 -0.17 -0.09 0.21 -0.04 2.02 1.93 1sxjG1 PRO 252 HG2 0.10 0.12 0.08 -0.04 2.03 2.29 1sxjG1 PRO 252 HG3 0.35 -0.01 0.11 -0.04 2.03 2.43 1sxjG1 PRO 252 HD2 0.10 0.09 0.16 -0.04 3.68 3.99 1sxjG1 PRO 252 HD3 0.19 0.09 0.32 -0.04 3.65 4.21 1sxjG1 LYS 253 H -0.11 0.33 0.31 -0.55 8.42 8.40 1sxjG1 LYS 253 HA -0.26 0.15 0.80 -0.75 4.32 4.26 1sxjG1 LYS 253 HB2 -0.07 0.04 0.07 -0.04 1.87 1.87 1sxjG1 LYS 253 HB3 -0.11 -0.09 0.17 -0.04 1.79 1.72 1sxjG1 LYS 253 HG2 -0.06 0.03 -0.04 -0.04 1.46 1.35 1sxjG1 LYS 253 HG3 0.00 -0.00 -0.13 -0.04 1.46 1.29 1sxjG1 LYS 253 HD2 -0.00 -0.01 -0.14 -0.04 1.69 1.50 1sxjG1 LYS 253 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 1sxjG1 LYS 253 HE2 0.08 -0.10 -0.09 -0.04 2.99 2.84 1sxjG1 LYS 253 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1sxjG1 PHE 254 H -0.25 0.07 0.15 -0.55 8.34 7.76 1sxjG1 PHE 254 HA 0.00 0.12 0.56 -0.75 4.62 4.55 1sxjG1 PHE 254 HB2 0.01 0.01 0.08 -0.04 3.15 3.21 1sxjG1 PHE 254 HB3 0.01 -0.04 0.06 -0.04 3.06 3.04 1sxjG1 PHE 254 HD2 0.02 0.02 -0.01 -0.04 7.28 7.27 1sxjG1 PHE 254 HE2 0.02 0.02 -0.00 -0.04 7.38 7.38 1sxjG1 PHE 254 HZ 0.02 0.02 0.01 -0.04 7.32 7.33 1sxjG1 ASN 255 H 0.15 0.11 0.09 -0.55 8.53 8.34 1sxjG1 ASN 255 HA 0.05 0.19 0.45 -0.75 4.76 4.70 1sxjG1 ASN 255 HB2 0.04 -0.02 0.12 -0.04 2.88 2.98 1sxjG1 ASN 255 HB3 0.02 0.02 0.08 -0.04 2.79 2.87 1sxjG1 ASN 255 HD21 0.04 0.09 0.06 -0.04 7.03 7.17 1sxjG1 ASN 255 HD22 0.05 -0.05 0.08 -0.04 7.74 7.78