============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 27 1.000 36.078 42.995 77.294 -99.200 -91.000 TYR 33 0.840 37.553 33.048 77.719 -99.200 -91.000 TYR 53 0.840 14.926 39.963 65.840 -99.200 -91.000 PHE 59 1.000 18.665 33.907 74.905 -99.200 -91.000 PHE 68 1.000 27.812 37.896 86.057 -99.200 -91.000 HIS 97 0.900 25.556 35.754 89.972 -99.200 -91.000 HIS 98 0.900 27.614 39.321 96.603 -99.200 -91.000 HIS 151 0.900 25.796 70.123 76.557 -99.200 -91.000 TRP 179 1.040 37.954 68.221 83.515 -99.200 -91.000 TRP6 179 1.020 39.422 68.988 85.202 -99.200 -91.000 PHE 181 1.000 34.201 65.116 87.666 -99.200 -91.000 PHE 189 1.000 43.210 61.199 82.912 -99.200 -91.000 HIS 197 0.900 30.729 51.933 63.821 -99.200 -91.000 HIS 214 0.900 47.159 50.177 84.606 -99.200 -91.000 TRP 217 1.040 38.123 53.358 88.498 -99.200 -91.000 TRP6 217 1.020 37.893 52.041 86.549 -99.200 -91.000 TRP 227 1.040 45.312 49.387 73.141 -99.200 -91.000 TRP6 227 1.020 43.036 49.162 72.552 -99.200 -91.000 HIS 248 0.900 44.552 47.206 63.241 -99.200 -91.000 HIS 249 0.900 38.452 47.377 67.924 -99.200 -91.000 PHE 250 1.000 42.409 42.405 67.378 -99.200 -91.000 HIS 251 0.900 47.211 49.593 68.639 -99.200 -91.000 TRP 253 1.040 48.956 41.656 69.570 -99.200 -91.000 TRP6 253 1.020 46.882 41.133 70.565 -99.200 -91.000 TRP 254 1.040 46.151 41.332 63.233 -99.200 -91.000 TRP6 254 1.020 44.511 42.431 61.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxiA1 MET 1 HA -0.02 -0.12 0.20 -0.75 4.52 3.83 1jxiA1 MET 1 HB2 -0.00 0.00 -0.00 -0.04 2.15 2.10 1jxiA1 MET 1 HB3 -0.02 0.09 0.00 -0.04 2.03 2.06 1jxiA1 MET 1 HG2 -0.02 -0.05 0.05 -0.04 2.63 2.57 1jxiA1 MET 1 HG3 -0.00 -0.06 0.04 -0.04 2.56 2.49 1jxiA1 MET 1 HE3 0.03 -0.01 -0.01 -0.04 2.10 2.07 1jxiA1 GLN 2 H -0.03 0.04 0.08 -0.55 8.47 8.02 1jxiA1 GLN 2 HA -0.02 -0.02 0.42 -0.75 4.36 3.99 1jxiA1 GLN 2 HB2 -0.03 0.02 0.06 -0.04 2.15 2.16 1jxiA1 GLN 2 HB3 -0.03 -0.05 0.11 -0.04 2.02 2.01 1jxiA1 GLN 2 HG2 -0.04 -0.03 0.05 -0.04 2.40 2.34 1jxiA1 GLN 2 HG3 -0.04 0.04 -0.19 -0.04 2.39 2.16 1jxiA1 GLN 2 HE21 -0.05 -0.02 0.01 -0.04 6.97 6.87 1jxiA1 GLN 2 HE22 -0.06 0.10 -0.01 -0.04 7.69 7.68 1jxiA1 ARG 3 H -0.02 0.02 0.18 -0.55 8.46 8.09 1jxiA1 ARG 3 HA -0.01 0.16 0.56 -0.75 4.34 4.30 1jxiA1 ARG 3 HB2 -0.03 -0.06 0.17 -0.04 1.90 1.94 1jxiA1 ARG 3 HB3 -0.02 -0.02 0.00 -0.04 1.80 1.72 1jxiA1 ARG 3 HG2 -0.02 -0.02 0.11 -0.04 1.67 1.70 1jxiA1 ARG 3 HG3 -0.03 -0.05 0.04 -0.04 1.67 1.59 1jxiA1 ARG 3 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1jxiA1 ARG 3 HD3 -0.00 0.19 -0.06 -0.04 3.22 3.31 1jxiA1 ILE 4 H -0.01 0.30 0.26 -0.55 8.25 8.25 1jxiA1 ILE 4 HA -0.03 0.16 0.99 -0.75 4.18 4.55 1jxiA1 ILE 4 HB -0.06 -0.03 0.03 -0.04 1.89 1.79 1jxiA1 ILE 4 HG12 -0.06 0.11 -0.02 -0.04 1.49 1.48 1jxiA1 ILE 4 HG13 -0.04 -0.03 0.21 -0.04 1.21 1.30 1jxiA1 ILE 4 HG23 -0.05 0.06 -0.25 -0.04 0.93 0.66 1jxiA1 ILE 4 HD13 -0.11 -0.02 -0.37 -0.04 0.88 0.33 1jxiA1 ASN 5 H -0.03 0.17 0.18 -0.55 8.53 8.31 1jxiA1 ASN 5 HA 0.05 0.19 0.97 -0.75 4.76 5.21 1jxiA1 ASN 5 HB2 -0.02 0.14 0.25 -0.04 2.88 3.20 1jxiA1 ASN 5 HB3 0.06 0.00 0.00 -0.04 2.79 2.81 1jxiA1 ASN 5 HD21 -0.08 -0.09 0.00 -0.04 7.03 6.82 1jxiA1 ASN 5 HD22 -0.04 0.51 0.14 -0.04 7.74 8.31 1jxiA1 ALA 6 H -0.14 0.82 0.31 -0.55 8.40 8.84 1jxiA1 ALA 6 HA -0.27 0.22 1.04 -0.75 4.34 4.58 1jxiA1 ALA 6 HB3 -1.10 -0.00 -0.10 -0.04 1.41 0.16 1jxiA1 LEU 7 H -0.14 0.72 0.36 -0.55 8.37 8.76 1jxiA1 LEU 7 HA 0.02 0.18 1.04 -0.75 4.35 4.83 1jxiA1 LEU 7 HB2 -0.13 0.02 -0.11 -0.04 1.64 1.38 1jxiA1 LEU 7 HB3 -0.03 0.12 0.08 -0.04 1.64 1.77 1jxiA1 LEU 7 HG 0.02 -0.08 -0.52 -0.04 1.64 1.02 1jxiA1 LEU 7 HD13 -0.09 -0.02 -0.24 -0.04 0.93 0.54 1jxiA1 LEU 7 HD23 -0.25 0.01 -0.14 -0.04 0.89 0.47 1jxiA1 THR 8 H 0.14 0.57 0.30 -0.55 8.28 8.73 1jxiA1 THR 8 HA 0.17 0.34 1.14 -0.75 4.39 5.28 1jxiA1 THR 8 HB 0.17 0.05 -0.05 -0.04 4.32 4.45 1jxiA1 THR 8 HG23 0.07 0.05 0.12 -0.04 1.22 1.41 1jxiA1 ILE 9 H 0.07 0.68 0.30 -0.55 8.25 8.76 1jxiA1 ILE 9 HA 0.04 0.25 0.99 -0.75 4.18 4.70 1jxiA1 ILE 9 HB 0.06 -0.03 0.24 -0.04 1.89 2.12 1jxiA1 ILE 9 HG12 0.06 0.00 -0.10 -0.04 1.49 1.41 1jxiA1 ILE 9 HG13 0.07 -0.03 -0.33 -0.04 1.21 0.88 1jxiA1 ILE 9 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.85 1jxiA1 ILE 9 HD13 0.14 0.02 -0.11 -0.04 0.88 0.89 1jxiA1 ALA 10 H 0.03 0.55 0.26 -0.55 8.40 8.69 1jxiA1 ALA 10 HA 0.03 0.33 0.55 -0.75 4.34 4.49 1jxiA1 ALA 10 HB3 0.01 -0.07 -0.00 -0.04 1.41 1.31 1jxiA1 GLY 11 H 0.02 -0.06 0.25 -0.55 8.43 8.10 1jxiA1 GLY 11 HA2 0.04 0.21 0.86 -0.51 4.01 4.61 1jxiA1 GLY 11 HA3 0.03 0.01 0.40 -0.51 4.01 3.95 1jxiA1 THR 12 H 0.04 0.35 0.33 -0.55 8.28 8.45 1jxiA1 THR 12 HA 0.02 0.04 1.07 -0.75 4.39 4.76 1jxiA1 THR 12 HB 0.02 0.05 0.04 -0.04 4.32 4.39 1jxiA1 THR 12 HG23 0.03 0.05 -0.05 -0.04 1.22 1.21 1jxiA1 ASP 13 H 0.03 0.25 0.10 -0.55 8.40 8.23 1jxiA1 ASP 13 HA 0.06 0.24 0.85 -0.75 4.63 5.02 1jxiA1 ASP 13 HB2 0.07 0.00 -0.25 -0.04 2.71 2.50 1jxiA1 ASP 13 HB3 0.05 0.24 -0.03 -0.04 2.70 2.92 1jxiA1 PRO 14 HA 0.03 0.14 0.47 -0.51 4.44 4.57 1jxiA1 PRO 14 HB2 0.02 0.10 0.08 -0.04 2.28 2.44 1jxiA1 PRO 14 HB3 0.01 0.09 0.13 -0.04 2.02 2.22 1jxiA1 PRO 14 HG2 0.02 0.01 0.28 -0.04 2.03 2.30 1jxiA1 PRO 14 HG3 0.01 0.03 0.11 -0.04 2.03 2.15 1jxiA1 PRO 14 HD2 0.04 0.01 0.29 -0.04 3.68 3.98 1jxiA1 PRO 14 HD3 0.04 0.36 0.23 -0.04 3.65 4.24 1jxiA1 SER 15 H 0.06 0.01 -0.29 -0.55 8.46 7.70 1jxiA1 SER 15 HA 0.05 0.21 0.50 -0.75 4.49 4.50 1jxiA1 SER 15 HB2 0.04 0.08 0.08 -0.04 3.95 4.12 1jxiA1 SER 15 HB3 0.03 0.01 0.06 -0.04 3.93 3.99 1jxiA1 GLY 16 H 0.08 0.29 -0.58 -0.55 8.43 7.67 1jxiA1 GLY 16 HA2 0.07 0.02 0.25 -0.51 4.01 3.84 1jxiA1 GLY 16 HA3 0.10 0.18 0.29 -0.51 4.01 4.07 1jxiA1 GLY 17 H 0.18 -0.11 -0.35 -0.55 8.43 7.60 1jxiA1 GLY 17 HA2 0.17 0.29 0.64 -0.51 4.01 4.60 1jxiA1 GLY 17 HA3 0.23 0.02 0.15 -0.51 4.01 3.90 1jxiA1 ALA 18 H 0.04 -0.03 -0.06 -0.55 8.40 7.79 1jxiA1 ALA 18 HA -0.11 0.29 0.81 -0.75 4.34 4.58 1jxiA1 ALA 18 HB3 -0.25 -0.04 0.01 -0.04 1.41 1.09 1jxiA1 GLY 19 H -0.04 0.09 0.09 -0.55 8.43 8.02 1jxiA1 GLY 19 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 1jxiA1 GLY 19 HA3 -0.00 0.04 0.30 -0.51 4.01 3.84 1jxiA1 ILE 20 H -0.01 0.60 0.29 -0.55 8.25 8.58 1jxiA1 ILE 20 HA -0.07 0.06 0.35 -0.75 4.18 3.77 1jxiA1 ILE 20 HB -0.02 0.09 -0.02 -0.04 1.89 1.89 1jxiA1 ILE 20 HG12 0.01 0.01 -0.03 -0.04 1.49 1.43 1jxiA1 ILE 20 HG13 -0.01 -0.04 -0.13 -0.04 1.21 1.00 1jxiA1 ILE 20 HG23 0.01 0.06 -0.16 -0.04 0.93 0.80 1jxiA1 ILE 20 HD13 0.01 0.03 -0.14 -0.04 0.88 0.73 1jxiA1 GLN 21 H -0.02 0.01 -0.20 -0.55 8.47 7.72 1jxiA1 GLN 21 HA -0.02 0.11 0.38 -0.75 4.36 4.08 1jxiA1 GLN 21 HB2 0.01 0.05 0.08 -0.04 2.15 2.25 1jxiA1 GLN 21 HB3 0.02 0.16 -0.07 -0.04 2.02 2.09 1jxiA1 GLN 21 HG2 0.04 0.11 0.09 -0.04 2.40 2.60 1jxiA1 GLN 21 HG3 0.02 0.07 0.03 -0.04 2.39 2.47 1jxiA1 GLN 21 HE21 0.02 -0.07 -0.04 -0.04 6.97 6.83 1jxiA1 GLN 21 HE22 0.02 0.13 -0.04 -0.04 7.69 7.76 1jxiA1 ALA 22 H -0.08 0.25 -0.59 -0.55 8.40 7.44 1jxiA1 ALA 22 HA -0.39 0.16 0.31 -0.75 4.34 3.66 1jxiA1 ALA 22 HB3 -0.04 0.02 -0.28 -0.04 1.41 1.07 1jxiA1 ASP 23 H -0.18 0.38 -0.26 -0.55 8.40 7.80 1jxiA1 ASP 23 HA -0.44 0.05 0.23 -0.75 4.63 3.71 1jxiA1 ASP 23 HB2 -0.26 -0.00 0.06 -0.04 2.71 2.47 1jxiA1 ASP 23 HB3 -0.56 0.07 -0.08 -0.04 2.70 2.08 1jxiA1 LEU 24 H -0.24 0.69 -0.18 -0.55 8.37 8.10 1jxiA1 LEU 24 HA -0.15 0.04 0.35 -0.75 4.35 3.84 1jxiA1 LEU 24 HB2 -0.08 0.29 0.15 -0.04 1.64 1.96 1jxiA1 LEU 24 HB3 -0.02 0.02 -0.07 -0.04 1.64 1.52 1jxiA1 LEU 24 HG -0.01 0.02 -0.07 -0.04 1.64 1.55 1jxiA1 LEU 24 HD13 0.06 -0.03 -0.20 -0.04 0.93 0.72 1jxiA1 LEU 24 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.69 1jxiA1 LYS 25 H -0.20 0.43 -0.34 -0.55 8.42 7.76 1jxiA1 LYS 25 HA 0.20 0.02 0.39 -0.75 4.32 4.18 1jxiA1 LYS 25 HB2 -0.56 0.08 0.17 -0.04 1.87 1.52 1jxiA1 LYS 25 HB3 -0.36 -0.09 -0.04 -0.04 1.79 1.26 1jxiA1 LYS 25 HG2 0.40 -0.05 0.01 -0.04 1.46 1.78 1jxiA1 LYS 25 HG3 0.04 0.13 0.06 -0.04 1.46 1.65 1jxiA1 LYS 25 HD2 -0.07 0.04 -0.04 -0.04 1.69 1.58 1jxiA1 LYS 25 HD3 0.36 -0.09 -0.01 -0.04 1.68 1.90 1jxiA1 LYS 25 HE2 0.24 -0.04 -0.02 -0.04 2.99 3.13 1jxiA1 LYS 25 HE3 0.11 -0.06 -0.03 -0.04 2.99 2.96 1jxiA1 THR 26 H -0.34 0.61 -0.14 -0.55 8.28 7.86 1jxiA1 THR 26 HA -0.09 0.01 0.31 -0.75 4.39 3.87 1jxiA1 THR 26 HB -0.29 0.08 0.04 -0.04 4.32 4.10 1jxiA1 THR 26 HG23 -0.25 0.02 -0.23 -0.04 1.22 0.72 1jxiA1 PHE 27 H -0.27 0.50 -0.24 -0.55 8.34 7.77 1jxiA1 PHE 27 HA -0.10 0.04 0.27 -0.75 4.62 4.08 1jxiA1 PHE 27 HB2 -0.03 0.02 0.09 -0.04 3.15 3.19 1jxiA1 PHE 27 HB3 -0.03 0.10 -0.16 -0.04 3.06 2.93 1jxiA1 PHE 27 HD2 -0.06 -0.02 -0.13 -0.04 7.28 7.02 1jxiA1 PHE 27 HE2 -0.02 0.04 -0.18 -0.04 7.38 7.17 1jxiA1 PHE 27 HZ -0.00 -0.05 -0.22 -0.04 7.32 7.01 1jxiA1 SER 28 H 0.17 0.48 -0.14 -0.55 8.46 8.41 1jxiA1 SER 28 HA 0.23 0.04 0.37 -0.75 4.49 4.38 1jxiA1 SER 28 HB2 0.40 0.16 0.20 -0.04 3.95 4.68 1jxiA1 SER 28 HB3 0.46 -0.08 -0.01 -0.04 3.93 4.26 1jxiA1 ALA 29 H 0.10 0.57 -0.16 -0.55 8.40 8.36 1jxiA1 ALA 29 HA -0.21 -0.03 0.40 -0.75 4.34 3.75 1jxiA1 ALA 29 HB3 -0.38 -0.03 0.06 -0.04 1.41 1.02 1jxiA1 LEU 30 H -0.08 0.46 -0.40 -0.55 8.37 7.80 1jxiA1 LEU 30 HA -0.19 0.12 0.82 -0.75 4.35 4.34 1jxiA1 LEU 30 HB2 -0.21 0.06 0.03 -0.04 1.64 1.47 1jxiA1 LEU 30 HB3 -0.27 -0.03 0.07 -0.04 1.64 1.37 1jxiA1 LEU 30 HG -1.00 0.04 -0.12 -0.04 1.64 0.52 1jxiA1 LEU 30 HD13 -0.84 -0.03 -0.07 -0.04 0.93 -0.06 1jxiA1 LEU 30 HD23 -1.29 0.00 -0.12 -0.04 0.89 -0.56 1jxiA1 GLY 31 H 0.21 0.32 -0.38 -0.55 8.43 8.04 1jxiA1 GLY 31 HA2 0.15 -0.04 0.26 -0.51 4.01 3.87 1jxiA1 GLY 31 HA3 0.07 0.03 0.36 -0.51 4.01 3.97 1jxiA1 ALA 32 H 0.10 0.38 -0.07 -0.55 8.40 8.26 1jxiA1 ALA 32 HA 0.02 0.21 0.95 -0.75 4.34 4.77 1jxiA1 ALA 32 HB3 -0.08 -0.00 -0.14 -0.04 1.41 1.14 1jxiA1 TYR 33 H 0.13 0.37 0.25 -0.55 8.29 8.49 1jxiA1 TYR 33 HA 0.04 0.01 0.52 -0.75 4.56 4.37 1jxiA1 TYR 33 HB2 -0.01 0.01 0.10 -0.04 3.06 3.12 1jxiA1 TYR 33 HB3 -0.03 -0.02 0.14 -0.04 2.98 3.03 1jxiA1 TYR 33 HD2 -0.01 -0.03 -0.16 -0.04 7.15 6.91 1jxiA1 TYR 33 HE2 -0.01 -0.04 -0.06 -0.04 6.85 6.71 1jxiA1 GLY 34 H -0.48 0.09 0.22 -0.55 8.43 7.71 1jxiA1 GLY 34 HA2 0.01 0.28 0.89 -0.51 4.01 4.68 1jxiA1 GLY 34 HA3 0.05 -0.05 0.32 -0.51 4.01 3.83 1jxiA1 CYS 35 H 0.06 0.61 0.44 -0.55 8.50 9.06 1jxiA1 CYS 35 HA 0.01 0.12 0.83 -0.75 4.58 4.78 1jxiA1 CYS 35 HB2 -0.02 0.08 0.06 -0.04 2.97 3.04 1jxiA1 CYS 35 HB3 -0.05 -0.05 0.01 -0.04 2.97 2.84 1jxiA1 SER 36 H -0.01 0.27 0.17 -0.55 8.46 8.34 1jxiA1 SER 36 HA 0.03 0.23 0.91 -0.75 4.49 4.91 1jxiA1 SER 36 HB2 0.02 -0.07 -0.04 -0.04 3.95 3.81 1jxiA1 SER 36 HB3 0.03 0.06 -0.21 -0.04 3.93 3.76 1jxiA1 VAL 37 H 0.01 0.83 0.43 -0.55 8.24 8.96 1jxiA1 VAL 37 HA -0.03 0.16 0.92 -0.75 4.13 4.42 1jxiA1 VAL 37 HB -0.00 -0.02 0.15 -0.04 2.12 2.20 1jxiA1 VAL 37 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.72 1jxiA1 VAL 37 HG23 -0.08 0.01 -0.24 -0.04 0.95 0.60 1jxiA1 ILE 38 H 0.02 0.19 0.10 -0.55 8.25 8.01 1jxiA1 ILE 38 HA 0.04 0.26 0.82 -0.75 4.18 4.54 1jxiA1 ILE 38 HB 0.11 0.02 0.07 -0.04 1.89 2.05 1jxiA1 ILE 38 HG12 0.04 -0.02 -0.12 -0.04 1.49 1.34 1jxiA1 ILE 38 HG13 0.04 0.04 -0.10 -0.04 1.21 1.15 1jxiA1 ILE 38 HG23 0.07 -0.03 -0.17 -0.04 0.93 0.77 1jxiA1 ILE 38 HD13 0.06 0.00 -0.06 -0.04 0.88 0.84 1jxiA1 THR 39 H 0.05 0.52 0.24 -0.55 8.28 8.54 1jxiA1 THR 39 HA 0.06 0.17 0.76 -0.75 4.39 4.63 1jxiA1 THR 39 HB 0.04 -0.04 -0.02 -0.04 4.32 4.26 1jxiA1 THR 39 HG23 0.04 0.04 -0.13 -0.04 1.22 1.12 1jxiA1 ALA 40 H 0.06 0.19 0.11 -0.55 8.40 8.21 1jxiA1 ALA 40 HA 0.10 0.15 0.52 -0.75 4.34 4.35 1jxiA1 ALA 40 HB3 0.06 0.02 -0.09 -0.04 1.41 1.36 1jxiA1 LEU 41 H 0.14 0.62 0.28 -0.55 8.37 8.86 1jxiA1 LEU 41 HA 0.05 0.06 0.94 -0.75 4.35 4.65 1jxiA1 LEU 41 HB2 0.10 0.05 0.11 -0.04 1.64 1.86 1jxiA1 LEU 41 HB3 -0.01 0.01 0.02 -0.04 1.64 1.63 1jxiA1 LEU 41 HG 0.09 -0.01 -0.13 -0.04 1.64 1.54 1jxiA1 LEU 41 HD13 -0.13 0.02 -0.05 -0.04 0.93 0.72 1jxiA1 LEU 41 HD23 0.03 0.01 -0.06 -0.04 0.89 0.82 1jxiA1 VAL 42 H 0.04 0.25 0.20 -0.55 8.24 8.18 1jxiA1 VAL 42 HA 0.07 0.14 0.85 -0.75 4.13 4.43 1jxiA1 VAL 42 HB 0.05 0.04 0.14 -0.04 2.12 2.31 1jxiA1 VAL 42 HG13 0.05 0.10 -0.15 -0.04 0.97 0.92 1jxiA1 VAL 42 HG23 0.05 -0.01 -0.20 -0.04 0.95 0.75 1jxiA1 ALA 43 H 0.04 0.44 0.16 -0.55 8.40 8.50 1jxiA1 ALA 43 HA 0.02 0.09 0.72 -0.75 4.34 4.41 1jxiA1 ALA 43 HB3 0.02 0.01 0.18 -0.04 1.41 1.57 1jxiA1 GLU 44 H 0.03 0.27 0.23 -0.55 8.60 8.58 1jxiA1 GLU 44 HA 0.02 0.10 0.93 -0.75 4.29 4.60 1jxiA1 GLU 44 HB2 0.05 0.13 0.06 -0.04 2.09 2.30 1jxiA1 GLU 44 HB3 0.07 -0.13 0.02 -0.04 1.99 1.90 1jxiA1 GLU 44 HG2 0.05 -0.05 0.06 -0.04 2.34 2.36 1jxiA1 GLU 44 HG3 0.05 -0.01 0.00 -0.04 2.34 2.35 1jxiA1 ASN 45 H -0.02 0.26 0.22 -0.55 8.53 8.45 1jxiA1 ASN 45 HA -0.02 0.08 0.74 -0.75 4.76 4.81 1jxiA1 ASN 45 HB2 -0.01 0.17 -0.50 -0.04 2.88 2.49 1jxiA1 ASN 45 HB3 -0.03 0.26 -0.09 -0.04 2.79 2.89 1jxiA1 ASN 45 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 1jxiA1 ASN 45 HD22 -0.01 0.09 -0.02 -0.04 7.74 7.76 1jxiA1 THR 46 H -0.07 0.22 0.17 -0.55 8.28 8.06 1jxiA1 THR 46 HA -0.35 0.18 0.49 -0.75 4.39 3.96 1jxiA1 THR 46 HB -0.05 -0.01 0.11 -0.04 4.32 4.32 1jxiA1 THR 46 HG23 -0.04 0.05 -0.08 -0.04 1.22 1.10 1jxiA1 CYS 47 H -0.07 0.01 -0.56 -0.55 8.50 7.34 1jxiA1 CYS 47 HA -0.05 0.21 0.91 -0.75 4.58 4.90 1jxiA1 CYS 47 HB2 -0.03 0.00 -0.02 -0.04 2.97 2.88 1jxiA1 CYS 47 HB3 -0.02 0.09 0.14 -0.04 2.97 3.14 1jxiA1 GLY 48 H -0.09 0.37 -0.19 -0.55 8.43 7.97 1jxiA1 GLY 48 HA2 -0.02 -0.07 0.29 -0.51 4.01 3.70 1jxiA1 GLY 48 HA3 -0.01 0.33 0.90 -0.51 4.01 4.71 1jxiA1 VAL 49 H 0.01 0.13 0.16 -0.55 8.24 8.00 1jxiA1 VAL 49 HA 0.02 0.02 0.80 -0.75 4.13 4.22 1jxiA1 VAL 49 HB 0.02 0.06 0.09 -0.04 2.12 2.26 1jxiA1 VAL 49 HG13 0.03 0.03 -0.29 -0.04 0.97 0.70 1jxiA1 VAL 49 HG23 0.04 -0.05 0.02 -0.04 0.95 0.92 1jxiA1 GLN 50 H 0.02 0.61 0.42 -0.55 8.47 8.97 1jxiA1 GLN 50 HA 0.01 0.15 0.71 -0.75 4.36 4.48 1jxiA1 GLN 50 HB2 0.02 0.07 0.19 -0.04 2.15 2.39 1jxiA1 GLN 50 HB3 0.01 -0.02 0.03 -0.04 2.02 2.01 1jxiA1 GLN 50 HG2 0.01 -0.01 -0.04 -0.04 2.40 2.31 1jxiA1 GLN 50 HG3 0.01 0.03 -0.08 -0.04 2.39 2.31 1jxiA1 GLN 50 HE21 0.00 -0.11 -0.73 -0.04 6.97 6.10 1jxiA1 GLN 50 HE22 0.01 -0.02 -0.27 -0.04 7.69 7.37 1jxiA1 SER 51 H 0.03 0.33 0.27 -0.55 8.46 8.54 1jxiA1 SER 51 HA 0.03 0.13 0.43 -0.75 4.49 4.33 1jxiA1 SER 51 HB2 0.05 0.02 0.13 -0.04 3.95 4.11 1jxiA1 SER 51 HB3 0.03 0.21 -0.17 -0.04 3.93 3.96 1jxiA1 VAL 52 H 0.05 0.29 0.19 -0.55 8.24 8.21 1jxiA1 VAL 52 HA 0.08 0.14 1.12 -0.75 4.13 4.71 1jxiA1 VAL 52 HB 0.03 0.02 0.07 -0.04 2.12 2.21 1jxiA1 VAL 52 HG13 0.05 0.01 -0.15 -0.04 0.97 0.83 1jxiA1 VAL 52 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.78 1jxiA1 TYR 53 H 0.16 0.82 0.32 -0.55 8.29 9.04 1jxiA1 TYR 53 HA 0.01 0.15 0.95 -0.75 4.56 4.92 1jxiA1 TYR 53 HB2 0.01 -0.04 -0.12 -0.04 3.06 2.86 1jxiA1 TYR 53 HB3 0.01 -0.11 0.11 -0.04 2.98 2.95 1jxiA1 TYR 53 HD2 0.01 -0.03 -0.15 -0.04 7.15 6.93 1jxiA1 TYR 53 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.79 1jxiA1 ARG 54 H -0.20 0.16 0.14 -0.55 8.46 8.01 1jxiA1 ARG 54 HA 0.03 0.06 0.61 -0.75 4.34 4.29 1jxiA1 ARG 54 HB2 -0.04 -0.00 0.08 -0.04 1.90 1.90 1jxiA1 ARG 54 HB3 -0.12 0.01 0.11 -0.04 1.80 1.75 1jxiA1 ARG 54 HG2 -0.02 -0.00 -0.44 -0.04 1.67 1.16 1jxiA1 ARG 54 HG3 0.00 0.01 0.07 -0.04 1.67 1.72 1jxiA1 ARG 54 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.13 1jxiA1 ARG 54 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.11 1jxiA1 ILE 55 H 0.06 0.27 0.25 -0.55 8.25 8.27 1jxiA1 ILE 55 HA 0.09 0.16 0.83 -0.75 4.18 4.51 1jxiA1 ILE 55 HB 0.13 0.15 -0.07 -0.04 1.89 2.05 1jxiA1 ILE 55 HG12 0.15 -0.08 -0.24 -0.04 1.49 1.28 1jxiA1 ILE 55 HG13 0.16 0.00 -0.32 -0.04 1.21 1.01 1jxiA1 ILE 55 HG23 0.25 0.04 -0.10 -0.04 0.93 1.08 1jxiA1 ILE 55 HD13 0.19 0.05 -0.15 -0.04 0.88 0.94 1jxiA1 GLU 56 H 0.08 0.16 0.12 -0.55 8.60 8.41 1jxiA1 GLU 56 HA 0.05 0.16 0.51 -0.75 4.29 4.25 1jxiA1 GLU 56 HB2 0.10 -0.02 0.19 -0.04 2.09 2.33 1jxiA1 GLU 56 HB3 0.07 -0.07 0.07 -0.04 1.99 2.02 1jxiA1 GLU 56 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 1jxiA1 GLU 56 HG3 0.03 0.06 0.05 -0.04 2.34 2.44 1jxiA1 PRO 57 HA 0.06 0.09 0.39 -0.51 4.44 4.47 1jxiA1 PRO 57 HB2 0.03 0.05 0.05 -0.04 2.28 2.37 1jxiA1 PRO 57 HB3 0.03 0.09 -0.12 -0.04 2.02 1.98 1jxiA1 PRO 57 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 1jxiA1 PRO 57 HG3 0.03 0.02 0.11 -0.04 2.03 2.15 1jxiA1 PRO 57 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 1jxiA1 PRO 57 HD3 0.03 0.27 0.33 -0.04 3.65 4.24 1jxiA1 ASP 58 H 0.07 0.09 -0.35 -0.55 8.40 7.66 1jxiA1 ASP 58 HA 0.05 0.12 0.40 -0.75 4.63 4.44 1jxiA1 ASP 58 HB2 0.08 -0.06 0.05 -0.04 2.71 2.73 1jxiA1 ASP 58 HB3 0.08 0.07 -0.06 -0.04 2.70 2.76 1jxiA1 PHE 59 H 0.21 0.32 -0.16 -0.55 8.34 8.16 1jxiA1 PHE 59 HA 0.03 0.09 0.49 -0.75 4.62 4.47 1jxiA1 PHE 59 HB2 0.03 -0.06 0.11 -0.04 3.15 3.20 1jxiA1 PHE 59 HB3 0.04 0.06 0.06 -0.04 3.06 3.17 1jxiA1 PHE 59 HD2 0.03 0.00 -0.04 -0.04 7.28 7.24 1jxiA1 PHE 59 HE2 0.02 0.02 -0.02 -0.04 7.38 7.36 1jxiA1 PHE 59 HZ 0.02 0.04 -0.01 -0.04 7.32 7.33 1jxiA1 VAL 60 H 0.09 0.32 -0.20 -0.55 8.24 7.90 1jxiA1 VAL 60 HA -0.06 0.10 0.39 -0.75 4.13 3.81 1jxiA1 VAL 60 HB 0.03 0.15 0.18 -0.04 2.12 2.45 1jxiA1 VAL 60 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.83 1jxiA1 VAL 60 HG23 0.08 0.04 -0.00 -0.04 0.95 1.02 1jxiA1 ALA 61 H 0.01 0.61 -0.08 -0.55 8.40 8.39 1jxiA1 ALA 61 HA 0.02 0.03 0.33 -0.75 4.34 3.96 1jxiA1 ALA 61 HB3 0.02 0.04 0.11 -0.04 1.41 1.55 1jxiA1 ALA 62 H -0.07 0.50 -0.17 -0.55 8.40 8.11 1jxiA1 ALA 62 HA -0.04 0.01 0.39 -0.75 4.34 3.95 1jxiA1 ALA 62 HB3 -0.14 0.01 0.13 -0.04 1.41 1.38 1jxiA1 GLN 63 H -0.35 0.66 -0.19 -0.55 8.47 8.04 1jxiA1 GLN 63 HA -0.23 -0.00 0.45 -0.75 4.36 3.82 1jxiA1 GLN 63 HB2 -0.21 0.18 0.27 -0.04 2.15 2.35 1jxiA1 GLN 63 HB3 -0.15 -0.08 0.06 -0.04 2.02 1.81 1jxiA1 GLN 63 HG2 -0.33 -0.02 0.08 -0.04 2.40 2.09 1jxiA1 GLN 63 HG3 -1.09 0.11 0.07 -0.04 2.39 1.44 1jxiA1 GLN 63 HE21 0.09 0.32 0.10 -0.04 6.97 7.44 1jxiA1 GLN 63 HE22 -0.18 -0.01 -0.22 -0.04 7.69 7.23 1jxiA1 LEU 64 H -0.05 0.62 -0.02 -0.55 8.37 8.37 1jxiA1 LEU 64 HA -0.01 -0.02 0.36 -0.75 4.35 3.92 1jxiA1 LEU 64 HB2 0.08 0.13 0.17 -0.04 1.64 1.98 1jxiA1 LEU 64 HB3 0.26 0.00 -0.04 -0.04 1.64 1.83 1jxiA1 LEU 64 HG 0.14 0.03 -0.04 -0.04 1.64 1.72 1jxiA1 LEU 64 HD13 0.15 -0.02 -0.05 -0.04 0.93 0.97 1jxiA1 LEU 64 HD23 0.03 -0.00 -0.19 -0.04 0.89 0.68 1jxiA1 ASP 65 H 0.02 0.59 -0.16 -0.55 8.40 8.30 1jxiA1 ASP 65 HA 0.12 0.02 0.38 -0.75 4.63 4.40 1jxiA1 ASP 65 HB2 0.02 0.08 0.12 -0.04 2.71 2.90 1jxiA1 ASP 65 HB3 0.06 -0.03 -0.01 -0.04 2.70 2.68 1jxiA1 SER 66 H -0.04 0.55 -0.11 -0.55 8.46 8.31 1jxiA1 SER 66 HA -0.01 0.00 0.39 -0.75 4.49 4.11 1jxiA1 SER 66 HB2 -0.07 0.10 0.17 -0.04 3.95 4.11 1jxiA1 SER 66 HB3 -0.03 -0.06 0.04 -0.04 3.93 3.83 1jxiA1 VAL 67 H -0.10 0.40 -0.37 -0.55 8.24 7.62 1jxiA1 VAL 67 HA -0.12 0.07 0.63 -0.75 4.13 3.95 1jxiA1 VAL 67 HB -0.40 0.08 0.16 -0.04 2.12 1.92 1jxiA1 VAL 67 HG13 -0.36 -0.01 -0.17 -0.04 0.97 0.39 1jxiA1 VAL 67 HG23 -0.13 0.02 -0.04 -0.04 0.95 0.76 1jxiA1 PHE 68 H -0.17 0.71 0.20 -0.55 8.34 8.52 1jxiA1 PHE 68 HA -0.20 0.16 0.44 -0.75 4.62 4.26 1jxiA1 PHE 68 HB2 -0.47 0.01 0.05 -0.04 3.15 2.70 1jxiA1 PHE 68 HB3 -1.37 0.01 0.05 -0.04 3.06 1.71 1jxiA1 PHE 68 HD2 -0.14 0.02 0.01 -0.04 7.28 7.12 1jxiA1 PHE 68 HE2 -0.02 -0.03 -0.07 -0.04 7.38 7.23 1jxiA1 PHE 68 HZ -0.00 -0.03 -0.12 -0.04 7.32 7.13 1jxiA1 SER 69 H -0.00 0.43 -0.48 -0.55 8.46 7.86 1jxiA1 SER 69 HA 0.07 0.11 0.61 -0.75 4.49 4.52 1jxiA1 SER 69 HB2 0.05 -0.10 0.12 -0.04 3.95 3.98 1jxiA1 SER 69 HB3 0.07 -0.04 0.07 -0.04 3.93 3.99 1jxiA1 ASP 70 H -0.03 0.33 -0.38 -0.55 8.40 7.78 1jxiA1 ASP 70 HA -0.00 0.11 0.86 -0.75 4.63 4.84 1jxiA1 ASP 70 HB2 -0.01 -0.02 -0.20 -0.04 2.71 2.44 1jxiA1 ASP 70 HB3 -0.03 0.13 0.10 -0.04 2.70 2.86 1jxiA1 VAL 71 H -0.06 0.71 0.26 -0.55 8.24 8.59 1jxiA1 VAL 71 HA -0.05 0.13 0.96 -0.75 4.13 4.42 1jxiA1 VAL 71 HB -0.09 -0.01 -0.01 -0.04 2.12 1.97 1jxiA1 VAL 71 HG13 -0.05 0.02 -0.17 -0.04 0.97 0.73 1jxiA1 VAL 71 HG23 -0.04 -0.00 -0.07 -0.04 0.95 0.79 1jxiA1 ARG 72 H -0.03 0.11 0.10 -0.55 8.46 8.09 1jxiA1 ARG 72 HA 0.03 0.12 0.50 -0.75 4.34 4.23 1jxiA1 ARG 72 HB2 -0.00 0.00 0.08 -0.04 1.90 1.94 1jxiA1 ARG 72 HB3 -0.02 -0.05 0.14 -0.04 1.80 1.83 1jxiA1 ARG 72 HG2 0.02 0.07 -0.28 -0.04 1.67 1.43 1jxiA1 ARG 72 HG3 0.02 0.03 -0.01 -0.04 1.67 1.67 1jxiA1 ARG 72 HD2 0.00 0.02 -0.04 -0.04 3.22 3.16 1jxiA1 ARG 72 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1jxiA1 ILE 73 H 0.10 0.22 0.17 -0.55 8.25 8.19 1jxiA1 ILE 73 HA -0.01 0.10 0.76 -0.75 4.18 4.28 1jxiA1 ILE 73 HB 0.30 0.03 0.09 -0.04 1.89 2.27 1jxiA1 ILE 73 HG12 -0.10 0.23 -0.10 -0.04 1.49 1.47 1jxiA1 ILE 73 HG13 -0.56 -0.09 -0.13 -0.04 1.21 0.40 1jxiA1 ILE 73 HG23 0.05 -0.03 -0.23 -0.04 0.93 0.68 1jxiA1 ILE 73 HD13 -0.14 -0.00 -0.40 -0.04 0.88 0.30 1jxiA1 ASP 74 H -0.02 0.45 0.31 -0.55 8.40 8.59 1jxiA1 ASP 74 HA 0.01 0.14 0.79 -0.75 4.63 4.83 1jxiA1 ASP 74 HB2 -0.05 0.06 0.12 -0.04 2.71 2.80 1jxiA1 ASP 74 HB3 -0.03 0.00 0.10 -0.04 2.70 2.73 1jxiA1 THR 75 H -0.05 0.27 0.28 -0.55 8.28 8.23 1jxiA1 THR 75 HA 0.03 0.31 0.82 -0.75 4.39 4.80 1jxiA1 THR 75 HB -0.07 -0.16 -0.20 -0.04 4.32 3.85 1jxiA1 THR 75 HG23 0.01 0.22 0.18 -0.04 1.22 1.60 1jxiA1 THR 76 H 0.08 0.63 0.27 -0.55 8.28 8.70 1jxiA1 THR 76 HA 0.06 0.25 1.09 -0.75 4.39 5.03 1jxiA1 THR 76 HB 0.12 0.01 -0.09 -0.04 4.32 4.32 1jxiA1 THR 76 HG23 0.13 -0.03 -0.24 -0.04 1.22 1.03 1jxiA1 LYS 77 H 0.16 0.67 0.43 -0.55 8.42 9.13 1jxiA1 LYS 77 HA 0.11 0.32 1.04 -0.75 4.32 5.04 1jxiA1 LYS 77 HB2 0.24 0.09 -0.05 -0.04 1.87 2.11 1jxiA1 LYS 77 HB3 0.29 -0.04 0.10 -0.04 1.79 2.09 1jxiA1 LYS 77 HG2 0.07 0.06 -0.13 -0.04 1.46 1.42 1jxiA1 LYS 77 HG3 0.08 -0.04 -0.34 -0.04 1.46 1.11 1jxiA1 LYS 77 HD2 0.02 -0.06 -0.20 -0.04 1.69 1.41 1jxiA1 LYS 77 HD3 0.06 -0.00 -0.87 -0.04 1.68 0.83 1jxiA1 LYS 77 HE2 0.00 -0.21 -0.30 -0.04 2.99 2.45 1jxiA1 LYS 77 HE3 0.02 0.16 -0.38 -0.04 2.99 2.76 1jxiA1 ILE 78 H 0.06 0.66 0.40 -0.55 8.25 8.82 1jxiA1 ILE 78 HA 0.06 0.18 1.17 -0.75 4.18 4.83 1jxiA1 ILE 78 HB 0.04 -0.03 0.17 -0.04 1.89 2.03 1jxiA1 ILE 78 HG12 0.07 -0.00 -0.12 -0.04 1.49 1.40 1jxiA1 ILE 78 HG13 0.07 -0.01 -0.41 -0.04 1.21 0.82 1jxiA1 ILE 78 HG23 0.03 0.03 -0.09 -0.04 0.93 0.86 1jxiA1 ILE 78 HD13 0.05 0.01 -0.16 -0.04 0.88 0.74 1jxiA1 GLY 79 H 0.03 0.71 0.24 -0.55 8.43 8.87 1jxiA1 GLY 79 HA2 0.01 0.14 0.84 -0.51 4.01 4.50 1jxiA1 GLY 79 HA3 0.01 -0.19 0.41 -0.51 4.01 3.74 1jxiA1 MET 80 H 0.02 -0.08 0.22 -0.55 8.47 8.07 1jxiA1 MET 80 HA 0.02 0.10 0.49 -0.75 4.52 4.37 1jxiA1 MET 80 HB2 0.02 -0.02 0.19 -0.04 2.15 2.30 1jxiA1 MET 80 HB3 0.03 -0.17 0.20 -0.04 2.03 2.04 1jxiA1 MET 80 HG2 0.03 0.03 -0.25 -0.04 2.63 2.39 1jxiA1 MET 80 HG3 0.03 0.09 0.08 -0.04 2.56 2.72 1jxiA1 MET 80 HE3 0.03 0.01 0.01 -0.04 2.10 2.11 1jxiA1 LEU 81 H 0.02 0.12 0.25 -0.55 8.37 8.21 1jxiA1 LEU 81 HA 0.03 0.22 0.81 -0.75 4.35 4.66 1jxiA1 LEU 81 HB2 0.02 -0.00 0.02 -0.04 1.64 1.64 1jxiA1 LEU 81 HB3 0.02 -0.07 -0.01 -0.04 1.64 1.55 1jxiA1 LEU 81 HG 0.02 0.24 -0.21 -0.04 1.64 1.65 1jxiA1 LEU 81 HD13 0.02 0.00 -0.07 -0.04 0.93 0.84 1jxiA1 LEU 81 HD23 0.03 0.00 -0.10 -0.04 0.89 0.78 1jxiA1 ALA 82 H 0.02 0.01 0.10 -0.55 8.40 7.98 1jxiA1 ALA 82 HA 0.02 0.06 0.46 -0.75 4.34 4.12 1jxiA1 ALA 82 HB3 0.03 0.04 -0.06 -0.04 1.41 1.38 1jxiA1 GLU 83 H 0.02 0.51 0.45 -0.55 8.60 9.03 1jxiA1 GLU 83 HA 0.01 0.20 0.97 -0.75 4.29 4.71 1jxiA1 GLU 83 HB2 0.01 -0.06 0.19 -0.04 2.09 2.19 1jxiA1 GLU 83 HB3 0.01 0.11 -0.11 -0.04 1.99 1.96 1jxiA1 GLU 83 HG2 0.02 0.09 0.15 -0.04 2.34 2.56 1jxiA1 GLU 83 HG3 0.02 -0.29 -0.09 -0.04 2.34 1.94 1jxiA1 THR 84 H 0.01 0.17 0.17 -0.55 8.28 8.08 1jxiA1 THR 84 HA 0.01 0.12 0.37 -0.75 4.39 4.13 1jxiA1 THR 84 HB 0.01 -0.03 0.10 -0.04 4.32 4.35 1jxiA1 THR 84 HG23 0.00 0.04 -0.12 -0.04 1.22 1.10 1jxiA1 ASP 85 H 0.01 0.08 -0.11 -0.55 8.40 7.83 1jxiA1 ASP 85 HA 0.01 0.14 0.44 -0.75 4.63 4.46 1jxiA1 ASP 85 HB2 0.02 -0.02 0.10 -0.04 2.71 2.77 1jxiA1 ASP 85 HB3 0.02 0.04 0.08 -0.04 2.70 2.79 1jxiA1 ILE 86 H 0.02 0.16 -0.17 -0.55 8.25 7.71 1jxiA1 ILE 86 HA 0.03 0.05 0.52 -0.75 4.18 4.03 1jxiA1 ILE 86 HB 0.03 0.24 0.33 -0.04 1.89 2.44 1jxiA1 ILE 86 HG12 0.03 -0.18 0.18 -0.04 1.49 1.48 1jxiA1 ILE 86 HG13 0.04 0.10 0.14 -0.04 1.21 1.45 1jxiA1 ILE 86 HG23 0.03 -0.01 -0.01 -0.04 0.93 0.90 1jxiA1 ILE 86 HD13 0.04 0.01 0.04 -0.04 0.88 0.93 1jxiA1 VAL 87 H 0.02 0.42 -0.01 -0.55 8.24 8.12 1jxiA1 VAL 87 HA 0.02 0.03 0.30 -0.75 4.13 3.73 1jxiA1 VAL 87 HB 0.01 0.10 0.10 -0.04 2.12 2.28 1jxiA1 VAL 87 HG13 0.01 0.01 -0.23 -0.04 0.97 0.72 1jxiA1 VAL 87 HG23 0.01 0.05 -0.09 -0.04 0.95 0.88 1jxiA1 GLU 88 H 0.01 0.49 -0.22 -0.55 8.60 8.33 1jxiA1 GLU 88 HA 0.00 0.08 0.38 -0.75 4.29 4.00 1jxiA1 GLU 88 HB2 0.01 0.00 0.08 -0.04 2.09 2.14 1jxiA1 GLU 88 HB3 0.01 0.02 0.15 -0.04 1.99 2.13 1jxiA1 GLU 88 HG2 0.00 -0.05 -0.03 -0.04 2.34 2.23 1jxiA1 GLU 88 HG3 0.00 0.01 -0.21 -0.04 2.34 2.10 1jxiA1 ALA 89 H 0.02 0.53 -0.07 -0.55 8.40 8.33 1jxiA1 ALA 89 HA 0.01 0.01 0.41 -0.75 4.34 4.02 1jxiA1 ALA 89 HB3 0.02 -0.02 0.14 -0.04 1.41 1.52 1jxiA1 VAL 90 H 0.03 0.70 -0.15 -0.55 8.24 8.26 1jxiA1 VAL 90 HA 0.05 -0.01 0.38 -0.75 4.13 3.80 1jxiA1 VAL 90 HB 0.03 0.08 0.11 -0.04 2.12 2.30 1jxiA1 VAL 90 HG13 0.05 0.00 -0.18 -0.04 0.97 0.80 1jxiA1 VAL 90 HG23 0.04 0.01 -0.04 -0.04 0.95 0.92 1jxiA1 ALA 91 H 0.01 0.65 -0.03 -0.55 8.40 8.48 1jxiA1 ALA 91 HA 0.00 0.04 0.33 -0.75 4.34 3.95 1jxiA1 ALA 91 HB3 -0.00 0.05 -0.01 -0.04 1.41 1.40 1jxiA1 GLU 92 H -0.01 0.58 -0.24 -0.55 8.60 8.38 1jxiA1 GLU 92 HA -0.04 0.03 0.39 -0.75 4.29 3.91 1jxiA1 GLU 92 HB2 -0.01 0.14 0.13 -0.04 2.09 2.31 1jxiA1 GLU 92 HB3 -0.01 0.05 0.13 -0.04 1.99 2.12 1jxiA1 GLU 92 HG2 -0.03 -0.00 0.04 -0.04 2.34 2.30 1jxiA1 GLU 92 HG3 -0.02 -0.07 -0.01 -0.04 2.34 2.20 1jxiA1 ARG 93 H -0.00 0.51 -0.07 -0.55 8.46 8.34 1jxiA1 ARG 93 HA -0.05 -0.01 0.43 -0.75 4.34 3.97 1jxiA1 ARG 93 HB2 0.06 0.09 0.12 -0.04 1.90 2.13 1jxiA1 ARG 93 HB3 0.11 -0.03 -0.01 -0.04 1.80 1.82 1jxiA1 ARG 93 HG2 0.05 0.21 0.13 -0.04 1.67 2.01 1jxiA1 ARG 93 HG3 0.11 -0.10 0.02 -0.04 1.67 1.66 1jxiA1 ARG 93 HD2 0.18 0.01 -0.04 -0.04 3.22 3.32 1jxiA1 ARG 93 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.18 1jxiA1 LEU 94 H -0.04 0.60 -0.16 -0.55 8.37 8.23 1jxiA1 LEU 94 HA -0.18 -0.03 0.35 -0.75 4.35 3.74 1jxiA1 LEU 94 HB2 -0.02 0.12 0.15 -0.04 1.64 1.85 1jxiA1 LEU 94 HB3 -0.03 0.08 -0.05 -0.04 1.64 1.60 1jxiA1 LEU 94 HG 0.02 0.06 -0.05 -0.04 1.64 1.63 1jxiA1 LEU 94 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 1jxiA1 LEU 94 HD23 0.03 -0.02 -0.19 -0.04 0.89 0.68 1jxiA1 GLN 95 H -0.09 0.51 -0.22 -0.55 8.47 8.12 1jxiA1 GLN 95 HA -0.10 0.06 0.48 -0.75 4.36 4.04 1jxiA1 GLN 95 HB2 -0.06 0.10 0.12 -0.04 2.15 2.27 1jxiA1 GLN 95 HB3 -0.10 0.06 0.17 -0.04 2.02 2.11 1jxiA1 GLN 95 HG2 -0.10 -0.04 -0.08 -0.04 2.40 2.14 1jxiA1 GLN 95 HG3 -0.05 0.02 0.05 -0.04 2.39 2.36 1jxiA1 GLN 95 HE21 -0.03 -0.06 -0.01 -0.04 6.97 6.82 1jxiA1 GLN 95 HE22 -0.05 -0.01 -0.04 -0.04 7.69 7.55 1jxiA1 ARG 96 H -0.20 0.53 0.01 -0.55 8.46 8.25 1jxiA1 ARG 96 HA -0.33 0.00 0.43 -0.75 4.34 3.69 1jxiA1 ARG 96 HB2 -0.23 -0.04 0.11 -0.04 1.90 1.71 1jxiA1 ARG 96 HB3 -0.39 0.03 0.17 -0.04 1.80 1.56 1jxiA1 ARG 96 HG2 -0.69 0.06 -0.27 -0.04 1.67 0.72 1jxiA1 ARG 96 HG3 -0.29 -0.05 0.03 -0.04 1.67 1.32 1jxiA1 ARG 96 HD2 -0.42 0.00 -0.05 -0.04 3.22 2.71 1jxiA1 ARG 96 HD3 -0.25 -0.03 -0.05 -0.04 3.22 2.85 1jxiA1 HIS 97 H -0.31 0.58 -0.16 -0.55 8.41 7.98 1jxiA1 HIS 97 HA -0.18 0.15 0.74 -0.75 4.63 4.58 1jxiA1 HIS 97 HB2 -0.68 0.04 0.05 -0.04 3.26 2.63 1jxiA1 HIS 97 HB3 -0.27 -0.01 0.14 -0.04 3.20 3.03 1jxiA1 HIS 97 HD2 -0.38 0.04 0.01 -0.04 6.97 6.60 1jxiA1 HIS 97 HE1 0.03 -0.02 -0.14 -0.04 7.75 7.58 1jxiA1 HIS 98 H -0.47 0.32 -0.58 -0.55 8.41 7.14 1jxiA1 HIS 98 HA -0.03 0.06 0.31 -0.75 4.63 4.21 1jxiA1 HIS 98 HB2 -0.01 0.05 0.01 -0.04 3.26 3.27 1jxiA1 HIS 98 HB3 -0.01 -0.07 0.13 -0.04 3.20 3.20 1jxiA1 HIS 98 HD2 -0.02 -0.02 0.05 -0.04 6.97 6.92 1jxiA1 HIS 98 HE1 -0.04 -0.08 0.03 -0.04 7.75 7.62 1jxiA1 VAL 99 H -0.07 0.45 -0.08 -0.55 8.24 7.99 1jxiA1 VAL 99 HA 0.04 0.11 0.53 -0.75 4.13 4.06 1jxiA1 VAL 99 HB -0.03 -0.05 0.08 -0.04 2.12 2.08 1jxiA1 VAL 99 HG13 0.14 -0.01 -0.20 -0.04 0.97 0.86 1jxiA1 VAL 99 HG23 -0.39 0.01 -0.08 -0.04 0.95 0.44 1jxiA1 ARG 100 H 0.07 0.22 0.19 -0.55 8.46 8.38 1jxiA1 ARG 100 HA 0.07 0.22 0.98 -0.75 4.34 4.86 1jxiA1 ARG 100 HB2 0.06 -0.15 0.15 -0.04 1.90 1.92 1jxiA1 ARG 100 HB3 0.06 0.08 -0.06 -0.04 1.80 1.84 1jxiA1 ARG 100 HG2 0.04 0.08 -0.15 -0.04 1.67 1.61 1jxiA1 ARG 100 HG3 0.03 -0.05 0.01 -0.04 1.67 1.61 1jxiA1 ARG 100 HD2 0.05 0.10 0.07 -0.04 3.22 3.40 1jxiA1 ARG 100 HD3 0.05 0.00 0.18 -0.04 3.22 3.42 1jxiA1 ASN 101 H 0.12 0.13 0.17 -0.55 8.53 8.40 1jxiA1 ASN 101 HA 0.23 -0.03 0.34 -0.75 4.76 4.55 1jxiA1 ASN 101 HB2 0.06 0.34 0.34 -0.04 2.88 3.58 1jxiA1 ASN 101 HB3 0.08 -0.06 0.31 -0.04 2.79 3.08 1jxiA1 ASN 101 HD21 -0.02 -0.09 0.00 -0.04 7.03 6.88 1jxiA1 ASN 101 HD22 0.00 0.72 0.14 -0.04 7.74 8.57 1jxiA1 VAL 102 H 0.14 0.10 -0.05 -0.55 8.24 7.88 1jxiA1 VAL 102 HA 0.11 0.24 0.72 -0.75 4.13 4.45 1jxiA1 VAL 102 HB 0.07 0.04 0.26 -0.04 2.12 2.45 1jxiA1 VAL 102 HG13 0.06 -0.03 -0.31 -0.04 0.97 0.65 1jxiA1 VAL 102 HG23 0.08 0.01 -0.26 -0.04 0.95 0.75 1jxiA1 VAL 103 H 0.11 0.97 0.47 -0.55 8.24 9.24 1jxiA1 VAL 103 HA -0.01 0.21 0.99 -0.75 4.13 4.56 1jxiA1 VAL 103 HB 0.11 -0.00 0.25 -0.04 2.12 2.44 1jxiA1 VAL 103 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.72 1jxiA1 VAL 103 HG23 0.21 0.03 -0.19 -0.04 0.95 0.96 1jxiA1 LEU 104 H -0.04 0.79 0.36 -0.55 8.37 8.93 1jxiA1 LEU 104 HA 0.02 0.12 1.17 -0.75 4.35 4.90 1jxiA1 LEU 104 HB2 0.01 0.03 -0.10 -0.04 1.64 1.54 1jxiA1 LEU 104 HB3 -0.02 -0.00 0.12 -0.04 1.64 1.70 1jxiA1 LEU 104 HG -0.01 -0.03 -0.36 -0.04 1.64 1.20 1jxiA1 LEU 104 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.90 1jxiA1 LEU 104 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 1jxiA1 ASP 105 H 0.01 0.50 0.29 -0.55 8.40 8.65 1jxiA1 ASP 105 HA -0.02 0.08 0.60 -0.75 4.63 4.54 1jxiA1 ASP 105 HB2 0.00 0.03 0.06 -0.04 2.71 2.77 1jxiA1 ASP 105 HB3 0.00 -0.01 0.08 -0.04 2.70 2.73 1jxiA1 THR 106 H -0.01 0.22 -0.02 -0.55 8.28 7.92 1jxiA1 THR 106 HA -0.01 0.29 0.85 -0.75 4.39 4.77 1jxiA1 THR 106 HB -0.01 -0.04 0.00 -0.04 4.32 4.23 1jxiA1 THR 106 HG23 -0.02 0.05 -0.22 -0.04 1.22 0.98 1jxiA1 VAL 107 H 0.00 0.38 -0.22 -0.55 8.24 7.86 1jxiA1 VAL 107 HA 0.01 0.07 0.53 -0.75 4.13 3.98 1jxiA1 VAL 107 HB 0.01 0.04 0.02 -0.04 2.12 2.15 1jxiA1 VAL 107 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.90 1jxiA1 VAL 107 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.74 1jxiA1 MET 108 H 0.00 0.38 -0.16 -0.55 8.47 8.14 1jxiA1 MET 108 HA 0.01 0.24 0.68 -0.75 4.52 4.70 1jxiA1 MET 108 HB2 0.00 0.01 0.01 -0.04 2.15 2.13 1jxiA1 MET 108 HB3 0.00 0.04 -0.23 -0.04 2.03 1.80 1jxiA1 MET 108 HG2 -0.00 0.04 -0.13 -0.04 2.63 2.50 1jxiA1 MET 108 HG3 -0.00 -0.00 0.00 -0.04 2.56 2.51 1jxiA1 MET 108 HE3 -0.01 0.01 -0.12 -0.04 2.10 1.94 1jxiA1 LEU 109 H 0.01 0.20 -0.24 -0.55 8.37 7.80 1jxiA1 LEU 109 HA 0.01 0.04 0.47 -0.75 4.35 4.12 1jxiA1 LEU 109 HB2 0.01 0.15 -0.22 -0.04 1.64 1.54 1jxiA1 LEU 109 HB3 0.02 -0.04 0.02 -0.04 1.64 1.59 1jxiA1 LEU 109 HG 0.02 -0.18 0.12 -0.04 1.64 1.57 1jxiA1 LEU 109 HD13 0.02 0.03 -0.18 -0.04 0.93 0.76 1jxiA1 LEU 109 HD23 0.02 0.03 0.01 -0.04 0.89 0.91 1jxiA1 ALA 110 H 0.02 0.26 0.12 -0.55 8.40 8.26 1jxiA1 ALA 110 HA 0.03 0.00 0.44 -0.75 4.34 4.06 1jxiA1 ALA 110 HB3 0.02 0.06 -0.13 -0.04 1.41 1.32 1jxiA1 LYS 111 H 0.05 0.13 0.13 -0.55 8.42 8.17 1jxiA1 LYS 111 HA 0.05 0.12 0.43 -0.75 4.32 4.16 1jxiA1 SER 112 H 0.03 -0.01 -0.03 -0.55 8.46 7.91 1jxiA1 SER 112 HA 0.01 0.13 0.40 -0.75 4.49 4.28 1jxiA1 GLY 113 H 0.02 -0.11 -1.24 -0.55 8.43 6.55 1jxiA1 GLY 113 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 1jxiA1 GLY 113 HA3 0.02 0.20 0.64 -0.51 4.01 4.35 1jxiA1 ASP 114 H 0.02 0.02 -0.03 -0.55 8.40 7.86 1jxiA1 ASP 114 HA 0.01 0.14 0.30 -0.75 4.63 4.33 1jxiA1 PRO 115 HA 0.01 0.08 0.48 -0.51 4.44 4.50 1jxiA1 PRO 115 HB2 0.01 0.04 0.24 -0.04 2.28 2.53 1jxiA1 PRO 115 HB3 0.01 0.10 0.15 -0.04 2.02 2.24 1jxiA1 PRO 115 HG2 0.01 0.09 0.10 -0.04 2.03 2.19 1jxiA1 PRO 115 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1jxiA1 PRO 115 HD2 0.01 0.16 0.14 -0.04 3.68 3.95 1jxiA1 PRO 115 HD3 0.01 0.10 0.13 -0.04 3.65 3.86 1jxiA1 LEU 116 H 0.01 0.32 0.16 -0.55 8.37 8.32 1jxiA1 LEU 116 HA 0.01 0.07 0.30 -0.75 4.35 3.98 1jxiA1 LEU 116 HB2 0.02 -0.01 0.19 -0.04 1.64 1.80 1jxiA1 LEU 116 HB3 0.02 -0.08 0.28 -0.04 1.64 1.81 1jxiA1 LEU 116 HG 0.02 0.16 0.05 -0.04 1.64 1.83 1jxiA1 LEU 116 HD13 0.02 -0.05 0.09 -0.04 0.93 0.96 1jxiA1 LEU 116 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 1jxiA1 LEU 117 H 0.01 0.57 -0.95 -0.55 8.37 7.45 1jxiA1 LEU 117 HA 0.01 0.11 0.86 -0.75 4.35 4.57 1jxiA1 LEU 117 HB2 0.00 0.01 -0.07 -0.04 1.64 1.55 1jxiA1 LEU 117 HB3 0.00 -0.01 -0.07 -0.04 1.64 1.53 1jxiA1 LEU 117 HG 0.01 -0.14 -0.21 -0.04 1.64 1.26 1jxiA1 LEU 117 HD13 0.01 0.04 0.11 -0.04 0.93 1.04 1jxiA1 LEU 117 HD23 0.00 0.01 0.01 -0.04 0.89 0.88 1jxiA1 SER 118 H 0.01 0.24 0.13 -0.55 8.46 8.29 1jxiA1 SER 118 HA 0.00 0.21 0.55 -0.75 4.49 4.49 1jxiA1 SER 118 HB2 0.01 0.18 0.21 -0.04 3.95 4.30 1jxiA1 SER 118 HB3 0.01 -0.10 0.29 -0.04 3.93 4.09 1jxiA1 PRO 119 HA -0.00 0.12 0.37 -0.51 4.44 4.42 1jxiA1 PRO 119 HB2 -0.00 0.07 0.03 -0.04 2.28 2.34 1jxiA1 PRO 119 HB3 0.00 0.10 0.16 -0.04 2.02 2.24 1jxiA1 PRO 119 HG2 0.00 -0.06 0.09 -0.04 2.03 2.02 1jxiA1 PRO 119 HG3 0.00 0.10 0.11 -0.04 2.03 2.21 1jxiA1 PRO 119 HD2 0.00 -0.00 0.30 -0.04 3.68 3.94 1jxiA1 PRO 119 HD3 0.00 0.30 0.32 -0.04 3.65 4.23 1jxiA1 SER 120 H 0.00 0.04 -0.36 -0.55 8.46 7.59 1jxiA1 SER 120 HA -0.00 0.19 0.55 -0.75 4.49 4.47 1jxiA1 SER 120 HB2 0.00 0.06 0.08 -0.04 3.95 4.04 1jxiA1 SER 120 HB3 0.00 -0.10 0.05 -0.04 3.93 3.84 1jxiA1 ALA 121 H 0.00 0.10 -0.16 -0.55 8.40 7.80 1jxiA1 ALA 121 HA 0.00 0.00 0.46 -0.75 4.34 4.05 1jxiA1 ALA 121 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 1jxiA1 ILE 122 H 0.00 0.59 -0.08 -0.55 8.25 8.21 1jxiA1 ILE 122 HA -0.00 0.01 0.30 -0.75 4.18 3.73 1jxiA1 ILE 122 HB -0.00 0.08 0.00 -0.04 1.89 1.93 1jxiA1 ILE 122 HG12 -0.00 -0.06 -0.09 -0.04 1.49 1.30 1jxiA1 ILE 122 HG13 -0.00 -0.01 -0.20 -0.04 1.21 0.96 1jxiA1 ILE 122 HG23 -0.01 0.04 -0.14 -0.04 0.93 0.78 1jxiA1 ILE 122 HD13 -0.00 0.02 -0.12 -0.04 0.88 0.74 1jxiA1 GLU 123 H -0.00 0.27 -0.36 -0.55 8.60 7.96 1jxiA1 GLU 123 HA -0.01 0.14 0.42 -0.75 4.29 4.09 1jxiA1 GLU 123 HB2 -0.00 0.10 0.14 -0.04 2.09 2.28 1jxiA1 GLU 123 HB3 -0.00 0.02 0.08 -0.04 1.99 2.04 1jxiA1 GLU 123 HG2 -0.00 -0.01 -0.08 -0.04 2.34 2.20 1jxiA1 GLU 123 HG3 -0.01 0.05 0.05 -0.04 2.34 2.39 1jxiA1 THR 124 H -0.00 0.33 -0.20 -0.55 8.28 7.86 1jxiA1 THR 124 HA -0.00 0.07 0.44 -0.75 4.39 4.14 1jxiA1 THR 124 HB 0.00 0.05 0.18 -0.04 4.32 4.51 1jxiA1 THR 124 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.10 1jxiA1 LEU 125 H -0.00 0.54 -0.20 -0.55 8.37 8.15 1jxiA1 LEU 125 HA 0.00 -0.03 0.41 -0.75 4.35 3.98 1jxiA1 LEU 125 HB2 0.00 -0.01 0.03 -0.04 1.64 1.62 1jxiA1 LEU 125 HB3 -0.00 0.18 0.13 -0.04 1.64 1.90 1jxiA1 LEU 125 HG 0.00 -0.04 -0.02 -0.04 1.64 1.54 1jxiA1 LEU 125 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1jxiA1 LEU 125 HD23 -0.01 0.00 -0.26 -0.04 0.89 0.59 1jxiA1 ARG 126 H -0.01 0.55 -0.08 -0.55 8.46 8.37 1jxiA1 ARG 126 HA -0.01 0.00 0.45 -0.75 4.34 4.03 1jxiA1 ARG 126 HB2 -0.02 0.03 0.06 -0.04 1.90 1.94 1jxiA1 ARG 126 HB3 -0.02 -0.01 0.13 -0.04 1.80 1.85 1jxiA1 ARG 126 HG2 -0.01 0.25 0.27 -0.04 1.67 2.14 1jxiA1 ARG 126 HG3 -0.01 0.14 0.13 -0.04 1.67 1.89 1jxiA1 ARG 126 HD2 -0.01 -0.11 0.02 -0.04 3.22 3.09 1jxiA1 ARG 126 HD3 -0.02 0.01 0.00 -0.04 3.22 3.17 1jxiA1 VAL 127 H -0.01 0.24 -0.31 -0.55 8.24 7.60 1jxiA1 VAL 127 HA -0.01 0.20 0.69 -0.75 4.13 4.26 1jxiA1 VAL 127 HB -0.01 -0.05 0.10 -0.04 2.12 2.12 1jxiA1 VAL 127 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.86 1jxiA1 VAL 127 HG23 -0.01 0.06 0.03 -0.04 0.95 0.99 1jxiA1 ARG 128 H -0.00 0.58 0.06 -0.55 8.46 8.54 1jxiA1 ARG 128 HA -0.01 0.25 0.93 -0.75 4.34 4.76 1jxiA1 ARG 128 HB2 -0.00 0.04 0.06 -0.04 1.90 1.96 1jxiA1 ARG 128 HB3 -0.00 -0.05 0.02 -0.04 1.80 1.73 1jxiA1 ARG 128 HG2 -0.00 0.01 -0.22 -0.04 1.67 1.41 1jxiA1 ARG 128 HG3 -0.00 -0.09 0.03 -0.04 1.67 1.57 1jxiA1 ARG 128 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.10 1jxiA1 ARG 128 HD3 -0.00 -0.07 -0.01 -0.04 3.22 3.10 1jxiA1 LEU 129 H -0.00 0.34 0.12 -0.55 8.37 8.28 1jxiA1 LEU 129 HA 0.00 0.20 0.84 -0.75 4.35 4.64 1jxiA1 LEU 129 HB2 0.00 -0.10 0.04 -0.04 1.64 1.55 1jxiA1 LEU 129 HB3 0.00 0.05 0.13 -0.04 1.64 1.79 1jxiA1 LEU 129 HG 0.01 0.01 -0.22 -0.04 1.64 1.40 1jxiA1 LEU 129 HD13 0.02 0.01 -0.06 -0.04 0.93 0.85 1jxiA1 LEU 129 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 1jxiA1 LEU 130 H -0.01 0.46 0.11 -0.55 8.37 8.39 1jxiA1 LEU 130 HA -0.01 -0.11 0.28 -0.75 4.35 3.76 1jxiA1 LEU 130 HB2 -0.01 0.18 0.16 -0.04 1.64 1.93 1jxiA1 LEU 130 HB3 -0.01 0.19 -0.14 -0.04 1.64 1.63 1jxiA1 LEU 130 HG -0.03 -0.04 -0.01 -0.04 1.64 1.52 1jxiA1 LEU 130 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.75 1jxiA1 LEU 130 HD23 -0.03 -0.03 0.03 -0.04 0.89 0.83 1jxiA1 PRO 131 HA 0.00 0.06 0.46 -0.51 4.44 4.45 1jxiA1 PRO 131 HB2 0.00 0.01 -0.10 -0.04 2.28 2.15 1jxiA1 PRO 131 HB3 0.00 -0.03 0.11 -0.04 2.02 2.06 1jxiA1 PRO 131 HG2 -0.00 0.12 -0.03 -0.04 2.03 2.07 1jxiA1 PRO 131 HG3 -0.00 0.22 0.05 -0.04 2.03 2.25 1jxiA1 PRO 131 HD2 -0.00 0.02 -0.83 -0.04 3.68 2.83 1jxiA1 PRO 131 HD3 -0.01 0.14 -0.22 -0.04 3.65 3.52 1jxiA1 GLN 132 H 0.01 0.53 -0.61 -0.55 8.47 7.85 1jxiA1 GLN 132 HA 0.02 0.23 0.95 -0.75 4.36 4.81 1jxiA1 GLN 132 HB2 0.01 -0.00 0.01 -0.04 2.15 2.13 1jxiA1 GLN 132 HB3 0.01 -0.04 0.09 -0.04 2.02 2.04 1jxiA1 GLN 132 HG2 0.00 0.12 -0.41 -0.04 2.40 2.07 1jxiA1 GLN 132 HG3 -0.00 0.09 -0.19 -0.04 2.39 2.25 1jxiA1 GLN 132 HE21 -0.04 0.02 0.06 -0.04 6.97 6.97 1jxiA1 GLN 132 HE22 -0.02 0.11 0.03 -0.04 7.69 7.78 1jxiA1 VAL 133 H 0.01 0.39 -0.05 -0.55 8.24 8.04 1jxiA1 VAL 133 HA 0.04 0.10 0.80 -0.75 4.13 4.31 1jxiA1 VAL 133 HB -0.00 -0.02 -0.08 -0.04 2.12 1.98 1jxiA1 VAL 133 HG13 0.00 0.01 -0.19 -0.04 0.97 0.75 1jxiA1 VAL 133 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 1jxiA1 SER 134 H 0.09 0.55 0.38 -0.55 8.46 8.92 1jxiA1 SER 134 HA 0.14 0.13 0.74 -0.75 4.49 4.74 1jxiA1 SER 134 HB2 0.39 0.07 -0.00 -0.04 3.95 4.37 1jxiA1 SER 134 HB3 0.56 -0.01 0.06 -0.04 3.93 4.50 1jxiA1 LEU 135 H -0.08 0.51 0.24 -0.55 8.37 8.49 1jxiA1 LEU 135 HA -0.36 0.32 0.78 -0.75 4.35 4.33 1jxiA1 LEU 135 HB2 -1.81 0.04 -0.25 -0.04 1.64 -0.41 1jxiA1 LEU 135 HB3 -0.78 -0.04 -0.05 -0.04 1.64 0.73 1jxiA1 LEU 135 HG -0.39 0.03 -0.49 -0.04 1.64 0.74 1jxiA1 LEU 135 HD13 -0.62 -0.00 -0.32 -0.04 0.93 -0.05 1jxiA1 LEU 135 HD23 -0.69 -0.02 -0.19 -0.04 0.89 -0.06 1jxiA1 ILE 136 H -0.17 0.49 0.27 -0.55 8.25 8.29 1jxiA1 ILE 136 HA -0.08 0.23 1.03 -0.75 4.18 4.60 1jxiA1 ILE 136 HB -0.06 0.04 0.01 -0.04 1.89 1.83 1jxiA1 ILE 136 HG12 -0.05 -0.10 -0.10 -0.04 1.49 1.20 1jxiA1 ILE 136 HG13 -0.04 0.16 0.06 -0.04 1.21 1.34 1jxiA1 ILE 136 HG23 -0.08 0.04 0.06 -0.04 0.93 0.91 1jxiA1 ILE 136 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 1jxiA1 THR 137 H -0.05 0.52 0.18 -0.55 8.28 8.38 1jxiA1 THR 137 HA -0.05 0.35 1.11 -0.75 4.39 5.04 1jxiA1 THR 137 HB -0.04 0.02 0.10 -0.04 4.32 4.36 1jxiA1 THR 137 HG23 -0.10 0.02 -0.30 -0.04 1.22 0.79 1jxiA1 PRO 138 HA -0.02 -0.01 0.75 -0.51 4.44 4.65 1jxiA1 PRO 138 HB2 -0.04 -0.01 -0.00 -0.04 2.28 2.18 1jxiA1 PRO 138 HB3 -0.03 0.01 -0.04 -0.04 2.02 1.91 1jxiA1 PRO 138 HG2 -0.03 0.01 -0.06 -0.04 2.03 1.91 1jxiA1 PRO 138 HG3 -0.06 0.09 -0.07 -0.04 2.03 1.95 1jxiA1 PRO 138 HD2 -0.03 0.23 -0.13 -0.04 3.68 3.71 1jxiA1 PRO 138 HD3 -0.05 0.04 -0.30 -0.04 3.65 3.30 1jxiA1 ASN 139 H -0.01 -0.02 0.21 -0.55 8.53 8.16 1jxiA1 ASN 139 HA 0.01 0.27 0.90 -0.75 4.76 5.19 1jxiA1 ASN 139 HB2 0.02 0.08 0.22 -0.04 2.88 3.16 1jxiA1 ASN 139 HB3 0.01 0.03 0.11 -0.04 2.79 2.90 1jxiA1 ASN 139 HD21 0.02 -0.02 0.03 -0.04 7.03 7.01 1jxiA1 ASN 139 HD22 0.02 0.06 0.04 -0.04 7.74 7.82 1jxiA1 LEU 140 H -0.01 0.28 0.20 -0.55 8.37 8.30 1jxiA1 LEU 140 HA -0.13 0.09 0.39 -0.75 4.35 3.94 1jxiA1 LEU 140 HB2 -0.01 0.05 0.21 -0.04 1.64 1.84 1jxiA1 LEU 140 HB3 -0.67 0.00 -0.01 -0.04 1.64 0.93 1jxiA1 LEU 140 HG -0.11 -0.07 0.01 -0.04 1.64 1.43 1jxiA1 LEU 140 HD13 0.03 0.03 -0.10 -0.04 0.93 0.85 1jxiA1 LEU 140 HD23 0.16 0.04 -0.02 -0.04 0.89 1.02 1jxiA1 PRO 141 HA -0.12 0.10 0.44 -0.51 4.44 4.36 1jxiA1 PRO 141 HB2 0.02 -0.03 0.04 -0.04 2.28 2.26 1jxiA1 PRO 141 HB3 0.07 0.08 0.08 -0.04 2.02 2.21 1jxiA1 PRO 141 HG2 0.10 0.07 0.08 -0.04 2.03 2.23 1jxiA1 PRO 141 HG3 0.26 0.10 0.08 -0.04 2.03 2.44 1jxiA1 PRO 141 HD2 0.00 0.01 0.06 -0.04 3.68 3.71 1jxiA1 PRO 141 HD3 0.04 0.16 0.20 -0.04 3.65 4.01 1jxiA1 GLU 142 H -0.04 0.07 -0.30 -0.55 8.60 7.78 1jxiA1 GLU 142 HA -0.02 0.08 0.40 -0.75 4.29 3.99 1jxiA1 GLU 142 HB2 -0.03 -0.11 0.16 -0.04 2.09 2.08 1jxiA1 GLU 142 HB3 -0.02 0.06 0.00 -0.04 1.99 1.99 1jxiA1 GLU 142 HG2 -0.01 0.03 0.02 -0.04 2.34 2.34 1jxiA1 GLU 142 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.26 1jxiA1 ALA 143 H -0.07 0.57 -0.12 -0.55 8.40 8.23 1jxiA1 ALA 143 HA -0.07 0.03 0.33 -0.75 4.34 3.88 1jxiA1 ALA 143 HB3 -0.09 0.04 0.01 -0.04 1.41 1.32 1jxiA1 ALA 144 H -0.12 0.51 -0.24 -0.55 8.40 8.00 1jxiA1 ALA 144 HA -0.07 0.02 0.29 -0.75 4.34 3.83 1jxiA1 ALA 144 HB3 -0.08 0.08 -0.01 -0.04 1.41 1.36 1jxiA1 ALA 145 H -0.04 0.49 -0.09 -0.55 8.40 8.22 1jxiA1 ALA 145 HA -0.01 0.02 0.41 -0.75 4.34 4.00 1jxiA1 ALA 145 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1jxiA1 LEU 146 H -0.04 0.54 -0.19 -0.55 8.37 8.14 1jxiA1 LEU 146 HA -0.02 -0.01 0.42 -0.75 4.35 3.98 1jxiA1 LEU 146 HB2 -0.05 0.12 0.10 -0.04 1.64 1.77 1jxiA1 LEU 146 HB3 -0.04 0.02 -0.03 -0.04 1.64 1.55 1jxiA1 LEU 146 HG -0.03 0.05 -0.04 -0.04 1.64 1.58 1jxiA1 LEU 146 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 1jxiA1 LEU 146 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 1jxiA1 LEU 147 H -0.04 0.38 -0.23 -0.55 8.37 7.93 1jxiA1 LEU 147 HA -0.04 0.13 0.58 -0.75 4.35 4.27 1jxiA1 LEU 147 HB2 -0.05 0.01 0.05 -0.04 1.64 1.61 1jxiA1 LEU 147 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.49 1jxiA1 LEU 147 HG -0.07 0.04 -0.04 -0.04 1.64 1.53 1jxiA1 LEU 147 HD13 -0.09 0.00 -0.03 -0.04 0.93 0.77 1jxiA1 LEU 147 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.67 1jxiA1 ASP 148 H -0.02 0.22 -0.37 -0.55 8.40 7.69 1jxiA1 ASP 148 HA -0.01 -0.05 0.30 -0.75 4.63 4.11 1jxiA1 ASP 148 HB2 -0.01 0.02 -0.19 -0.04 2.71 2.49 1jxiA1 ASP 148 HB3 -0.01 0.18 0.15 -0.04 2.70 2.98 1jxiA1 ALA 149 H -0.02 0.45 -0.00 -0.55 8.40 8.28 1jxiA1 ALA 149 HA -0.01 0.16 0.73 -0.75 4.34 4.46 1jxiA1 ALA 149 HB3 -0.03 0.00 -0.09 -0.04 1.41 1.25 1jxiA1 PRO 150 HA 0.03 0.04 0.45 -0.51 4.44 4.45 1jxiA1 PRO 150 HB2 0.02 -0.01 -0.09 -0.04 2.28 2.16 1jxiA1 PRO 150 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 1jxiA1 PRO 150 HG2 0.00 0.03 0.03 -0.04 2.03 2.05 1jxiA1 PRO 150 HG3 0.01 0.06 0.00 -0.04 2.03 2.05 1jxiA1 PRO 150 HD2 -0.00 0.07 0.13 -0.04 3.68 3.84 1jxiA1 PRO 150 HD3 -0.00 0.20 0.16 -0.04 3.65 3.96 1jxiA1 HIS 151 H 0.13 0.09 0.10 -0.55 8.41 8.18 1jxiA1 HIS 151 HA -0.01 0.01 0.35 -0.75 4.63 4.24 1jxiA1 HIS 151 HB2 -0.00 -0.01 0.11 -0.04 3.26 3.32 1jxiA1 HIS 151 HB3 -0.00 -0.00 0.09 -0.04 3.20 3.25 1jxiA1 HIS 151 HD2 0.00 -0.04 -0.00 -0.04 6.97 6.89 1jxiA1 HIS 151 HE1 0.02 0.04 -0.03 -0.04 7.75 7.74 1jxiA1 ALA 152 H -0.07 0.09 0.11 -0.55 8.40 7.97 1jxiA1 ALA 152 HA 0.04 -0.04 0.27 -0.75 4.34 3.85 1jxiA1 ALA 152 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 1jxiA1 ARG 153 H 0.04 -0.02 0.17 -0.55 8.46 8.10 1jxiA1 ARG 153 HA 0.05 0.22 0.73 -0.75 4.34 4.59 1jxiA1 ARG 153 HB2 0.02 -0.12 0.15 -0.04 1.90 1.91 1jxiA1 ARG 153 HB3 0.01 -0.00 -0.01 -0.04 1.80 1.76 1jxiA1 ARG 153 HG2 0.01 0.05 0.01 -0.04 1.67 1.69 1jxiA1 ARG 153 HG3 0.03 0.07 0.00 -0.04 1.67 1.72 1jxiA1 ARG 153 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 1jxiA1 ARG 153 HD3 0.00 -0.01 0.00 -0.04 3.22 3.17 1jxiA1 THR 154 H 0.01 -0.06 0.12 -0.55 8.28 7.80 1jxiA1 THR 154 HA 0.02 0.37 0.92 -0.75 4.39 4.94 1jxiA1 THR 154 HB 0.00 0.13 0.03 -0.04 4.32 4.45 1jxiA1 THR 154 HG23 -0.01 -0.06 -0.02 -0.04 1.22 1.09 1jxiA1 GLU 155 H -0.00 0.22 0.15 -0.55 8.60 8.43 1jxiA1 GLU 155 HA -0.03 0.17 0.43 -0.75 4.29 4.10 1jxiA1 GLU 155 HB2 0.02 0.08 0.10 -0.04 2.09 2.25 1jxiA1 GLU 155 HB3 -0.03 -0.02 0.09 -0.04 1.99 1.99 1jxiA1 GLU 155 HG2 -0.27 -0.04 -0.11 -0.04 2.34 1.88 1jxiA1 GLU 155 HG3 -0.05 0.06 0.00 -0.04 2.34 2.31 1jxiA1 GLN 156 H -0.04 0.08 -0.06 -0.55 8.47 7.90 1jxiA1 GLN 156 HA -0.09 0.15 0.37 -0.75 4.36 4.04 1jxiA1 GLN 156 HB2 -0.03 -0.08 0.08 -0.04 2.15 2.08 1jxiA1 GLN 156 HB3 -0.04 0.09 -0.07 -0.04 2.02 1.97 1jxiA1 GLN 156 HG2 -0.04 -0.04 0.04 -0.04 2.40 2.32 1jxiA1 GLN 156 HG3 -0.03 0.06 0.01 -0.04 2.39 2.40 1jxiA1 GLN 156 HE21 -0.03 0.05 -0.01 -0.04 6.97 6.93 1jxiA1 GLN 156 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 1jxiA1 GLU 157 H -0.03 0.01 -0.29 -0.55 8.60 7.75 1jxiA1 GLU 157 HA -0.04 0.13 0.37 -0.75 4.29 4.00 1jxiA1 GLU 157 HB2 -0.01 0.03 0.07 -0.04 2.09 2.14 1jxiA1 GLU 157 HB3 -0.02 0.12 0.03 -0.04 1.99 2.08 1jxiA1 GLU 157 HG2 -0.01 0.10 0.01 -0.04 2.34 2.40 1jxiA1 GLU 157 HG3 -0.01 -0.13 0.07 -0.04 2.34 2.23 1jxiA1 MET 158 H -0.04 0.35 -0.34 -0.55 8.47 7.90 1jxiA1 MET 158 HA -0.05 0.01 0.35 -0.75 4.52 4.08 1jxiA1 MET 158 HB2 0.00 0.06 0.02 -0.04 2.15 2.19 1jxiA1 MET 158 HB3 -0.07 0.13 0.12 -0.04 2.03 2.17 1jxiA1 MET 158 HG2 0.03 -0.05 -0.05 -0.04 2.63 2.51 1jxiA1 MET 158 HG3 0.08 0.02 -0.12 -0.04 2.56 2.50 1jxiA1 MET 158 HE3 -0.61 0.03 -0.09 -0.04 2.10 1.39 1jxiA1 LEU 159 H -0.10 0.50 -0.24 -0.55 8.37 7.98 1jxiA1 LEU 159 HA 0.25 0.03 0.41 -0.75 4.35 4.28 1jxiA1 LEU 159 HB2 -0.10 0.11 0.12 -0.04 1.64 1.73 1jxiA1 LEU 159 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.57 1jxiA1 LEU 159 HG -0.37 0.23 0.03 -0.04 1.64 1.48 1jxiA1 LEU 159 HD13 -0.32 -0.03 -0.07 -0.04 0.93 0.47 1jxiA1 LEU 159 HD23 -0.88 -0.01 -0.07 -0.04 0.89 -0.11 1jxiA1 ALA 160 H -0.06 0.40 -0.25 -0.55 8.40 7.94 1jxiA1 ALA 160 HA -0.06 0.04 0.43 -0.75 4.34 4.01 1jxiA1 ALA 160 HB3 -0.05 0.03 0.09 -0.04 1.41 1.43 1jxiA1 GLN 161 H -0.11 0.49 -0.17 -0.55 8.47 8.14 1jxiA1 GLN 161 HA -0.12 0.07 0.40 -0.75 4.36 3.94 1jxiA1 GLN 161 HB2 -0.13 0.10 0.08 -0.04 2.15 2.16 1jxiA1 GLN 161 HB3 -0.13 -0.03 -0.08 -0.04 2.02 1.74 1jxiA1 GLN 161 HG2 -0.08 0.02 -0.06 -0.04 2.40 2.25 1jxiA1 GLN 161 HG3 -0.07 0.10 -0.00 -0.04 2.39 2.37 1jxiA1 GLN 161 HE21 -0.07 -0.08 -0.06 -0.04 6.97 6.72 1jxiA1 GLN 161 HE22 -0.05 0.05 -0.10 -0.04 7.69 7.55 1jxiA1 GLY 162 H -0.45 0.36 -0.31 -0.55 8.43 7.49 1jxiA1 GLY 162 HA2 -0.66 0.03 0.37 -0.51 4.01 3.23 1jxiA1 GLY 162 HA3 -2.18 0.05 0.24 -0.51 4.01 1.61 1jxiA1 ARG 163 H -0.33 0.45 -0.20 -0.55 8.46 7.82 1jxiA1 ARG 163 HA -0.07 0.05 0.35 -0.75 4.34 3.92 1jxiA1 ARG 163 HB2 -0.06 0.10 0.13 -0.04 1.90 2.03 1jxiA1 ARG 163 HB3 -0.02 -0.02 0.00 -0.04 1.80 1.73 1jxiA1 ARG 163 HG2 0.11 0.01 -0.02 -0.04 1.67 1.73 1jxiA1 ARG 163 HG3 0.15 -0.03 0.02 -0.04 1.67 1.77 1jxiA1 ARG 163 HD2 0.03 0.04 -0.09 -0.04 3.22 3.15 1jxiA1 ARG 163 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 1jxiA1 ALA 164 H -0.15 0.42 -0.31 -0.55 8.40 7.81 1jxiA1 ALA 164 HA -0.06 0.03 0.41 -0.75 4.34 3.96 1jxiA1 ALA 164 HB3 -0.08 0.02 0.06 -0.04 1.41 1.37 1jxiA1 LEU 165 H -0.16 0.50 -0.24 -0.55 8.37 7.92 1jxiA1 LEU 165 HA -0.07 0.03 0.35 -0.75 4.35 3.90 1jxiA1 LEU 165 HB2 -0.17 0.14 0.08 -0.04 1.64 1.64 1jxiA1 LEU 165 HB3 -0.10 -0.07 -0.03 -0.04 1.64 1.41 1jxiA1 LEU 165 HG -0.13 0.20 0.05 -0.04 1.64 1.71 1jxiA1 LEU 165 HD13 -0.13 -0.06 -0.07 -0.04 0.93 0.64 1jxiA1 LEU 165 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 1jxiA1 LEU 166 H -0.10 0.27 -0.50 -0.55 8.37 7.50 1jxiA1 LEU 166 HA -0.02 0.20 0.35 -0.75 4.35 4.12 1jxiA1 LEU 166 HB2 -0.02 0.12 0.09 -0.04 1.64 1.79 1jxiA1 LEU 166 HB3 0.01 -0.01 -0.14 -0.04 1.64 1.46 1jxiA1 LEU 166 HG -0.01 0.03 -0.18 -0.04 1.64 1.43 1jxiA1 LEU 166 HD13 0.11 -0.06 -0.33 -0.04 0.93 0.61 1jxiA1 LEU 166 HD23 0.04 0.02 -0.36 -0.04 0.89 0.54 1jxiA1 ALA 167 H -0.03 0.39 -0.13 -0.55 8.40 8.09 1jxiA1 ALA 167 HA -0.01 0.01 0.33 -0.75 4.34 3.92 1jxiA1 ALA 167 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1jxiA1 MET 168 H -0.03 0.23 -0.66 -0.55 8.47 7.46 1jxiA1 MET 168 HA -0.02 0.06 0.48 -0.75 4.52 4.29 1jxiA1 MET 168 HB2 -0.03 0.07 0.04 -0.04 2.15 2.19 1jxiA1 MET 168 HB3 -0.02 -0.00 0.13 -0.04 2.03 2.09 1jxiA1 MET 168 HG2 -0.02 -0.04 -0.03 -0.04 2.63 2.49 1jxiA1 MET 168 HG3 -0.04 0.22 -0.03 -0.04 2.56 2.68 1jxiA1 MET 168 HE3 -0.02 0.02 -0.00 -0.04 2.10 2.06 1jxiA1 GLY 169 H -0.01 0.55 -0.54 -0.55 8.43 7.88 1jxiA1 GLY 169 HA2 0.00 -0.04 0.24 -0.51 4.01 3.70 1jxiA1 GLY 169 HA3 -0.00 0.11 0.75 -0.51 4.01 4.35 1jxiA1 CYS 170 H -0.02 0.12 -0.11 -0.55 8.50 7.95 1jxiA1 CYS 170 HA -0.01 0.17 0.42 -0.75 4.58 4.41 1jxiA1 CYS 170 HB2 -0.04 0.07 -0.11 -0.04 2.97 2.85 1jxiA1 CYS 170 HB3 -0.05 -0.00 -0.10 -0.04 2.97 2.78 1jxiA1 GLU 171 H 0.02 0.37 0.29 -0.55 8.60 8.74 1jxiA1 GLU 171 HA 0.06 0.06 0.57 -0.75 4.29 4.22 1jxiA1 GLU 171 HB2 0.10 0.06 0.23 -0.04 2.09 2.44 1jxiA1 GLU 171 HB3 0.12 0.16 0.39 -0.04 1.99 2.62 1jxiA1 GLU 171 HG2 0.19 -0.09 0.05 -0.04 2.34 2.45 1jxiA1 GLU 171 HG3 0.13 -0.03 0.14 -0.04 2.34 2.54 1jxiA1 ALA 172 H -0.07 0.21 0.00 -0.55 8.40 7.99 1jxiA1 ALA 172 HA 0.02 0.27 0.72 -0.75 4.34 4.59 1jxiA1 ALA 172 HB3 -0.28 -0.03 0.04 -0.04 1.41 1.10 1jxiA1 VAL 173 H 0.06 0.46 0.34 -0.55 8.24 8.55 1jxiA1 VAL 173 HA -0.08 0.15 1.01 -0.75 4.13 4.46 1jxiA1 VAL 173 HB 0.03 -0.07 0.08 -0.04 2.12 2.11 1jxiA1 VAL 173 HG13 -0.07 -0.02 -0.16 -0.04 0.97 0.69 1jxiA1 VAL 173 HG23 -0.09 0.03 -0.32 -0.04 0.95 0.54 1jxiA1 LEU 174 H -0.04 0.73 0.27 -0.55 8.37 8.78 1jxiA1 LEU 174 HA 0.13 0.27 1.04 -0.75 4.35 5.03 1jxiA1 LEU 174 HB2 -0.10 -0.03 -0.07 -0.04 1.64 1.40 1jxiA1 LEU 174 HB3 -0.07 -0.03 0.17 -0.04 1.64 1.67 1jxiA1 LEU 174 HG -0.00 -0.02 -0.31 -0.04 1.64 1.26 1jxiA1 LEU 174 HD13 -0.06 0.03 -0.26 -0.04 0.93 0.60 1jxiA1 LEU 174 HD23 -0.10 -0.02 -0.12 -0.04 0.89 0.61 1jxiA1 MET 175 H 0.34 0.53 0.14 -0.55 8.47 8.93 1jxiA1 MET 175 HA 0.08 0.16 0.55 -0.75 4.52 4.56 1jxiA1 MET 175 HB2 0.47 -0.01 0.14 -0.04 2.15 2.71 1jxiA1 MET 175 HB3 0.19 -0.04 -0.13 -0.04 2.03 2.02 1jxiA1 MET 175 HG2 0.02 -0.01 -0.09 -0.04 2.63 2.51 1jxiA1 MET 175 HG3 0.07 0.02 -0.05 -0.04 2.56 2.55 1jxiA1 MET 175 HE3 -0.04 0.00 -0.05 -0.04 2.10 1.97 1jxiA1 LYS 176 H 0.05 0.61 0.37 -0.55 8.42 8.90 1jxiA1 LYS 176 HA 0.07 0.12 0.77 -0.75 4.32 4.53 1jxiA1 LYS 176 HB2 0.03 -0.15 0.10 -0.04 1.87 1.80 1jxiA1 LYS 176 HB3 0.03 -0.05 0.02 -0.04 1.79 1.75 1jxiA1 LYS 176 HG2 0.01 0.03 -0.20 -0.04 1.46 1.26 1jxiA1 LYS 176 HG3 0.01 0.29 -0.17 -0.04 1.46 1.56 1jxiA1 LYS 176 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.54 1jxiA1 LYS 176 HD3 -0.01 0.02 -0.08 -0.04 1.68 1.57 1jxiA1 LYS 176 HE2 -0.00 0.21 -0.15 -0.04 2.99 3.00 1jxiA1 LYS 176 HE3 0.01 -0.11 -0.09 -0.04 2.99 2.75 1jxiA1 GLY 177 H 0.08 0.29 0.54 -0.55 8.43 8.80 1jxiA1 GLY 177 HA2 0.10 0.10 0.37 -0.51 4.01 4.07 1jxiA1 GLY 177 HA3 0.11 0.15 -0.21 -0.51 4.01 3.55 1jxiA1 ASP 187 HA 0.14 0.05 0.40 -0.75 4.63 4.46 1jxiA1 ASP 187 HB2 0.04 -0.01 0.09 -0.04 2.71 2.79 1jxiA1 ASP 187 HB3 0.04 0.04 -0.14 -0.04 2.70 2.59 1jxiA1 TRP 188 H 0.35 0.51 0.21 -0.55 7.97 8.50 1jxiA1 TRP 188 HA 0.04 0.34 1.13 -0.75 4.62 5.38 1jxiA1 TRP 188 HB2 0.13 -0.05 0.06 -0.04 3.23 3.33 1jxiA1 TRP 188 HB3 -0.41 -0.02 -0.10 -0.04 3.23 2.67 1jxiA1 TRP 188 HD1 0.06 -0.00 -0.18 -0.04 7.22 7.06 1jxiA1 TRP 188 HE1 0.01 -0.02 -0.08 -0.04 10.20 10.08 1jxiA1 TRP 188 HE3 -0.30 -0.04 -0.17 -0.04 7.59 7.04 1jxiA1 TRP 188 HZ2 -0.03 -0.01 -0.05 -0.04 7.44 7.32 1jxiA1 TRP 188 HZ3 -0.13 0.01 -0.20 -0.04 7.13 6.76 1jxiA1 TRP 188 HH2 -0.06 0.00 -0.06 -0.04 7.19 7.04 1jxiA1 LEU 189 H 0.18 0.62 0.34 -0.55 8.37 8.97 1jxiA1 LEU 189 HA 0.19 0.30 1.05 -0.75 4.35 5.14 1jxiA1 LEU 189 HB2 0.23 -0.00 -0.03 -0.04 1.64 1.80 1jxiA1 LEU 189 HB3 0.34 -0.02 0.14 -0.04 1.64 2.06 1jxiA1 LEU 189 HG 0.16 0.01 -0.40 -0.04 1.64 1.37 1jxiA1 LEU 189 HD13 0.02 0.05 -0.11 -0.04 0.93 0.85 1jxiA1 LEU 189 HD23 0.26 -0.04 -0.24 -0.04 0.89 0.84 1jxiA1 PHE 190 H 0.35 0.82 0.45 -0.55 8.34 9.40 1jxiA1 PHE 190 HA 0.10 0.21 1.02 -0.75 4.62 5.21 1jxiA1 PHE 190 HB2 0.02 -0.05 0.12 -0.04 3.15 3.20 1jxiA1 PHE 190 HB3 0.03 0.09 -0.12 -0.04 3.06 3.02 1jxiA1 PHE 190 HD2 0.04 0.14 -0.11 -0.04 7.28 7.31 1jxiA1 PHE 190 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.34 1jxiA1 PHE 190 HZ -0.18 -0.03 -0.11 -0.04 7.32 6.95 1jxiA1 THR 191 H 0.15 0.57 0.33 -0.55 8.28 8.78 1jxiA1 THR 191 HA 0.13 0.35 0.89 -0.75 4.39 5.00 1jxiA1 THR 191 HB 0.11 -0.02 0.08 -0.04 4.32 4.45 1jxiA1 THR 191 HG23 0.12 -0.13 0.16 -0.04 1.22 1.33 1jxiA1 ARG 192 H 0.10 0.24 0.22 -0.55 8.46 8.46 1jxiA1 ARG 192 HA 0.07 0.11 0.42 -0.75 4.34 4.19 1jxiA1 ARG 192 HB2 0.06 0.10 0.17 -0.04 1.90 2.19 1jxiA1 ARG 192 HB3 0.06 -0.07 0.12 -0.04 1.80 1.88 1jxiA1 ARG 192 HG2 0.04 0.00 0.01 -0.04 1.67 1.68 1jxiA1 ARG 192 HG3 0.04 0.04 0.06 -0.04 1.67 1.76 1jxiA1 ARG 192 HD2 0.04 -0.04 -0.04 -0.04 3.22 3.14 1jxiA1 ARG 192 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.18 1jxiA1 GLU 193 H 0.08 -0.03 -0.21 -0.55 8.60 7.89 1jxiA1 GLU 193 HA 0.05 0.08 0.40 -0.75 4.29 4.06 1jxiA1 GLU 193 HB2 0.06 -0.00 -0.02 -0.04 2.09 2.09 1jxiA1 GLU 193 HB3 0.04 0.01 0.03 -0.04 1.99 2.04 1jxiA1 GLU 193 HG2 0.08 -0.07 0.08 -0.04 2.34 2.40 1jxiA1 GLU 193 HG3 0.06 0.00 0.02 -0.04 2.34 2.39 1jxiA1 GLY 194 H 0.07 0.12 -0.06 -0.55 8.43 8.01 1jxiA1 GLY 194 HA2 0.05 0.10 0.28 -0.51 4.01 3.93 1jxiA1 GLY 194 HA3 0.04 0.05 0.51 -0.51 4.01 4.10 1jxiA1 GLU 195 H 0.03 0.12 0.18 -0.55 8.60 8.38 1jxiA1 GLU 195 HA -0.08 0.45 1.14 -0.75 4.29 5.03 1jxiA1 GLU 195 HB2 0.04 -0.04 0.04 -0.04 2.09 2.09 1jxiA1 GLU 195 HB3 0.09 -0.04 0.04 -0.04 1.99 2.04 1jxiA1 GLU 195 HG2 -0.43 -0.03 -0.05 -0.04 2.34 1.79 1jxiA1 GLU 195 HG3 -0.67 0.07 -0.11 -0.04 2.34 1.59 1jxiA1 GLN 196 H 0.11 0.32 0.26 -0.55 8.47 8.61 1jxiA1 GLN 196 HA -0.13 0.07 0.71 -0.75 4.36 4.26 1jxiA1 GLN 196 HB2 -0.03 0.03 -0.24 -0.04 2.15 1.88 1jxiA1 GLN 196 HB3 0.01 -0.06 0.06 -0.04 2.02 1.99 1jxiA1 GLN 196 HG2 -0.77 0.18 -0.13 -0.04 2.40 1.64 1jxiA1 GLN 196 HG3 -0.27 -0.00 0.09 -0.04 2.39 2.16 1jxiA1 GLN 196 HE21 -0.01 -0.07 -0.08 -0.04 6.97 6.77 1jxiA1 GLN 196 HE22 -0.78 0.11 -0.07 -0.04 7.69 6.91 1jxiA1 ARG 197 H -0.59 0.12 0.16 -0.55 8.46 7.59 1jxiA1 ARG 197 HA -1.22 0.28 0.88 -0.75 4.34 3.53 1jxiA1 ARG 197 HB2 -2.14 -0.06 0.06 -0.04 1.90 -0.28 1jxiA1 ARG 197 HB3 -0.71 -0.05 0.11 -0.04 1.80 1.12 1jxiA1 ARG 197 HG2 -0.49 0.01 -0.16 -0.04 1.67 0.99 1jxiA1 ARG 197 HG3 -0.92 0.12 0.08 -0.04 1.67 0.91 1jxiA1 ARG 197 HD2 -0.31 -0.05 -0.01 -0.04 3.22 2.81 1jxiA1 ARG 197 HD3 -0.29 -0.05 -0.02 -0.04 3.22 2.83 1jxiA1 PHE 198 H -0.33 0.66 0.24 -0.55 8.34 8.36 1jxiA1 PHE 198 HA -0.18 0.17 0.66 -0.75 4.62 4.52 1jxiA1 PHE 198 HB2 -0.15 0.10 0.01 -0.04 3.15 3.07 1jxiA1 PHE 198 HB3 -0.10 -0.02 0.03 -0.04 3.06 2.93 1jxiA1 PHE 198 HD2 -0.10 0.04 -0.16 -0.04 7.28 7.01 1jxiA1 PHE 198 HE2 -0.04 -0.04 -0.10 -0.04 7.38 7.17 1jxiA1 PHE 198 HZ -0.01 -0.08 -0.03 -0.04 7.32 7.16 1jxiA1 ARG 202 HA -0.02 -0.01 0.11 -0.75 4.34 3.66 1jxiA1 VAL 203 H -0.03 0.18 0.08 -0.55 8.24 7.92 1jxiA1 VAL 203 HA -0.05 -0.01 0.42 -0.75 4.13 3.73 1jxiA1 ASN 204 H -0.05 0.14 0.16 -0.55 8.53 8.23 1jxiA1 ASN 204 HA -0.02 0.20 0.83 -0.75 4.76 5.01 1jxiA1 THR 205 H -0.03 0.13 -0.19 -0.55 8.28 7.63 1jxiA1 THR 205 HA -0.03 0.25 0.93 -0.75 4.39 4.79 1jxiA1 THR 205 HB -0.04 0.12 -0.08 -0.04 4.32 4.27 1jxiA1 THR 205 HG23 -0.05 0.00 -0.14 -0.04 1.22 0.99 1jxiA1 LYS 206 H -0.02 0.15 0.14 -0.55 8.42 8.14 1jxiA1 LYS 206 HA -0.01 0.20 0.77 -0.75 4.32 4.53 1jxiA1 LYS 206 HB2 -0.01 0.03 0.08 -0.04 1.87 1.93 1jxiA1 LYS 206 HB3 -0.00 -0.01 0.08 -0.04 1.79 1.82 1jxiA1 LYS 206 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.39 1jxiA1 LYS 206 HG3 -0.01 -0.01 -0.18 -0.04 1.46 1.22 1jxiA1 LYS 206 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1jxiA1 LYS 206 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1jxiA1 LYS 206 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1jxiA1 LYS 206 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96 1jxiA1 ASN 207 H -0.02 0.05 -0.04 -0.55 8.53 7.98 1jxiA1 ASN 207 HA 0.01 -0.01 0.67 -0.75 4.76 4.68 1jxiA1 ASN 207 HB2 -0.02 -0.01 0.07 -0.04 2.88 2.87 1jxiA1 ASN 207 HB3 0.00 0.09 -0.12 -0.04 2.79 2.72 1jxiA1 ASN 207 HD21 -0.01 0.09 0.02 -0.04 7.03 7.09 1jxiA1 ASN 207 HD22 -0.02 -0.00 -0.09 -0.04 7.74 7.59 1jxiA1 THR 208 H 0.02 0.26 0.05 -0.55 8.28 8.06 1jxiA1 THR 208 HA -0.02 0.22 0.76 -0.75 4.39 4.59 1jxiA1 THR 208 HB -0.01 -0.13 0.09 -0.04 4.32 4.23 1jxiA1 THR 208 HG23 -0.02 0.00 -0.35 -0.04 1.22 0.82 1jxiA1 HIS 209 H 0.12 0.57 -0.05 -0.55 8.41 8.50 1jxiA1 HIS 209 HA 0.00 -0.10 0.40 -0.75 4.63 4.18 1jxiA1 HIS 209 HB2 0.01 0.11 -0.01 -0.04 3.26 3.33 1jxiA1 HIS 209 HB3 0.01 0.14 -0.39 -0.04 3.20 2.92 1jxiA1 HIS 209 HD2 0.03 0.05 -0.21 -0.04 6.97 6.80 1jxiA1 HIS 209 HE1 0.02 -0.09 -0.06 -0.04 7.75 7.58 1jxiA1 GLY 210 H -0.19 0.04 0.19 -0.55 8.43 7.92 1jxiA1 GLY 210 HA2 -0.21 -0.21 0.36 -0.51 4.01 3.43 1jxiA1 GLY 210 HA3 -0.21 0.50 0.53 -0.51 4.01 4.33 1jxiA1 THR 211 H -0.05 0.56 -0.16 -0.55 8.28 8.08 1jxiA1 THR 211 HA -0.03 0.12 0.31 -0.75 4.39 4.03 1jxiA1 THR 211 HB -0.02 -0.11 0.13 -0.04 4.32 4.28 1jxiA1 THR 211 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.03 1jxiA1 GLY 212 H -0.02 0.08 -0.11 -0.55 8.43 7.84 1jxiA1 GLY 212 HA2 -0.00 0.15 0.35 -0.51 4.01 4.00 1jxiA1 GLY 212 HA3 -0.01 0.01 0.25 -0.51 4.01 3.75 1jxiA1 CYS 213 H -0.03 0.02 -0.25 -0.55 8.50 7.70 1jxiA1 CYS 213 HA -0.01 0.04 0.36 -0.75 4.58 4.21 1jxiA1 CYS 213 HB2 -0.04 0.20 0.12 -0.04 2.97 3.21 1jxiA1 CYS 213 HB3 -0.05 0.07 -0.05 -0.04 2.97 2.90 1jxiA1 THR 214 H 0.03 0.63 -0.14 -0.55 8.28 8.25 1jxiA1 THR 214 HA 0.08 0.02 0.26 -0.75 4.39 3.99 1jxiA1 THR 214 HB 0.08 0.09 0.11 -0.04 4.32 4.57 1jxiA1 THR 214 HG23 0.35 0.00 -0.13 -0.04 1.22 1.40 1jxiA1 LEU 215 H 0.05 0.63 -0.09 -0.55 8.37 8.40 1jxiA1 LEU 215 HA 0.11 0.08 0.35 -0.75 4.35 4.13 1jxiA1 LEU 215 HB2 0.03 0.01 0.04 -0.04 1.64 1.68 1jxiA1 LEU 215 HB3 0.02 0.02 0.11 -0.04 1.64 1.75 1jxiA1 LEU 215 HG 0.00 -0.00 -0.30 -0.04 1.64 1.30 1jxiA1 LEU 215 HD13 0.02 0.00 -0.09 -0.04 0.93 0.82 1jxiA1 LEU 215 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 1jxiA1 SER 216 H 0.02 0.46 -0.14 -0.55 8.46 8.26 1jxiA1 SER 216 HA 0.03 0.06 0.33 -0.75 4.49 4.15 1jxiA1 SER 216 HB2 0.03 -0.01 -0.08 -0.04 3.95 3.85 1jxiA1 SER 216 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 1jxiA1 ALA 217 H 0.01 0.64 -0.16 -0.55 8.40 8.35 1jxiA1 ALA 217 HA 0.17 -0.00 0.35 -0.75 4.34 4.10 1jxiA1 ALA 217 HB3 -0.26 0.01 0.02 -0.04 1.41 1.14 1jxiA1 ALA 218 H 0.04 0.55 -0.31 -0.55 8.40 8.14 1jxiA1 ALA 218 HA -0.13 0.07 0.33 -0.75 4.34 3.84 1jxiA1 ALA 218 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 1jxiA1 LEU 219 H 0.07 0.63 -0.08 -0.55 8.37 8.45 1jxiA1 LEU 219 HA 0.15 0.00 0.29 -0.75 4.35 4.04 1jxiA1 LEU 219 HB2 0.10 0.08 0.08 -0.04 1.64 1.86 1jxiA1 LEU 219 HB3 0.26 -0.05 -0.10 -0.04 1.64 1.72 1jxiA1 LEU 219 HG 0.05 0.10 -0.02 -0.04 1.64 1.73 1jxiA1 LEU 219 HD13 -0.04 -0.04 -0.18 -0.04 0.93 0.63 1jxiA1 LEU 219 HD23 0.10 -0.00 -0.13 -0.04 0.89 0.81 1jxiA1 ALA 220 H 0.16 0.40 -0.44 -0.55 8.40 7.98 1jxiA1 ALA 220 HA 0.22 0.04 0.40 -0.75 4.34 4.24 1jxiA1 ALA 220 HB3 0.19 0.00 -0.04 -0.04 1.41 1.51 1jxiA1 ALA 221 H 0.14 0.56 -0.05 -0.55 8.40 8.50 1jxiA1 ALA 221 HA -0.13 0.01 0.28 -0.75 4.34 3.75 1jxiA1 ALA 221 HB3 0.05 -0.00 -0.02 -0.04 1.41 1.40 1jxiA1 LEU 222 H 0.01 0.45 -0.39 -0.55 8.37 7.90 1jxiA1 LEU 222 HA -0.04 0.16 0.58 -0.75 4.35 4.30 1jxiA1 LEU 222 HB2 0.01 0.28 0.05 -0.04 1.64 1.94 1jxiA1 LEU 222 HB3 0.12 -0.12 -0.12 -0.04 1.64 1.48 1jxiA1 LEU 222 HG 0.14 -0.08 -0.05 -0.04 1.64 1.61 1jxiA1 LEU 222 HD13 -0.12 0.02 -0.09 -0.04 0.93 0.69 1jxiA1 LEU 222 HD23 -0.08 -0.02 -0.15 -0.04 0.89 0.59 1jxiA1 ARG 223 H 0.01 0.45 -0.18 -0.55 8.46 8.18 1jxiA1 ARG 223 HA -0.23 -0.14 0.27 -0.75 4.34 3.48 1jxiA1 ARG 223 HB2 -0.24 0.08 0.13 -0.04 1.90 1.83 1jxiA1 ARG 223 HB3 -0.13 0.18 0.12 -0.04 1.80 1.92 1jxiA1 ARG 223 HG2 -0.58 -0.06 -0.05 -0.04 1.67 0.95 1jxiA1 ARG 223 HG3 -0.45 0.04 -0.29 -0.04 1.67 0.94 1jxiA1 ARG 223 HD2 -0.92 -0.04 -0.06 -0.04 3.22 2.16 1jxiA1 ARG 223 HD3 -3.60 -0.04 -0.08 -0.04 3.22 -0.54 1jxiA1 PRO 224 HA -0.12 0.05 0.44 -0.51 4.44 4.29 1jxiA1 PRO 224 HB2 -0.08 0.07 -0.09 -0.04 2.28 2.14 1jxiA1 PRO 224 HB3 -0.07 -0.03 0.07 -0.04 2.02 1.95 1jxiA1 PRO 224 HG2 -0.08 0.01 -0.10 -0.04 2.03 1.82 1jxiA1 PRO 224 HG3 -0.07 0.04 -0.03 -0.04 2.03 1.93 1jxiA1 PRO 224 HD2 -0.08 0.31 -0.42 -0.04 3.68 3.45 1jxiA1 PRO 224 HD3 -0.08 0.18 0.02 -0.04 3.65 3.74 1jxiA1 ARG 225 H -0.13 0.55 -0.54 -0.55 8.46 7.79 1jxiA1 ARG 225 HA -0.16 0.15 0.88 -0.75 4.34 4.46 1jxiA1 ARG 225 HB2 -0.40 -0.07 0.07 -0.04 1.90 1.45 1jxiA1 ARG 225 HB3 -0.19 -0.06 0.11 -0.04 1.80 1.62 1jxiA1 ARG 225 HG2 -0.12 -0.14 -0.24 -0.04 1.67 1.14 1jxiA1 ARG 225 HG3 -0.12 0.06 0.07 -0.04 1.67 1.63 1jxiA1 ARG 225 HD2 -0.08 0.17 -0.00 -0.04 3.22 3.28 1jxiA1 ARG 225 HD3 -0.09 -0.08 0.01 -0.04 3.22 3.01 1jxiA1 HIS 226 H -0.11 0.53 -0.11 -0.55 8.41 8.18 1jxiA1 HIS 226 HA -0.06 0.15 0.91 -0.75 4.63 4.88 1jxiA1 HIS 226 HB2 -0.14 0.12 -0.04 -0.04 3.26 3.16 1jxiA1 HIS 226 HB3 -0.07 -0.28 0.04 -0.04 3.20 2.85 1jxiA1 HIS 226 HD2 -0.07 0.16 -0.23 -0.04 6.97 6.79 1jxiA1 HIS 226 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.62 1jxiA1 ARG 227 H 0.08 0.05 0.15 -0.55 8.46 8.19 1jxiA1 ARG 227 HA -0.03 0.18 0.51 -0.75 4.34 4.25 1jxiA1 ARG 227 HB2 0.02 -0.12 0.13 -0.04 1.90 1.88 1jxiA1 ARG 227 HB3 -0.00 0.02 0.06 -0.04 1.80 1.84 1jxiA1 ARG 227 HG2 0.00 0.08 0.02 -0.04 1.67 1.72 1jxiA1 ARG 227 HG3 0.04 -0.01 0.11 -0.04 1.67 1.77 1jxiA1 ARG 227 HD2 0.02 0.04 0.02 -0.04 3.22 3.25 1jxiA1 ARG 227 HD3 0.03 -0.05 0.04 -0.04 3.22 3.20 1jxiA1 SER 228 H -0.01 0.02 0.09 -0.55 8.46 8.02 1jxiA1 SER 228 HA -0.10 0.34 0.83 -0.75 4.49 4.81 1jxiA1 SER 228 HB2 0.07 -0.07 0.12 -0.04 3.95 4.03 1jxiA1 SER 228 HB3 0.02 0.17 -0.12 -0.04 3.93 3.96 1jxiA1 TRP 229 H 0.12 0.25 0.12 -0.55 7.97 7.92 1jxiA1 TRP 229 HA 0.01 0.16 0.35 -0.75 4.62 4.39 1jxiA1 TRP 229 HB2 0.05 -0.01 0.09 -0.04 3.23 3.31 1jxiA1 TRP 229 HB3 0.03 0.02 -0.10 -0.04 3.23 3.14 1jxiA1 TRP 229 HD1 0.04 0.02 -0.00 -0.04 7.22 7.24 1jxiA1 TRP 229 HE1 0.03 0.05 -0.09 -0.04 10.20 10.16 1jxiA1 TRP 229 HE3 -0.01 -0.12 -0.03 -0.04 7.59 7.39 1jxiA1 TRP 229 HZ2 0.02 -0.05 -0.18 -0.04 7.44 7.20 1jxiA1 TRP 229 HZ3 0.00 0.05 -0.12 -0.04 7.13 7.02 1jxiA1 TRP 229 HH2 0.02 0.08 -0.19 -0.04 7.19 7.05 1jxiA1 GLY 230 H 0.21 0.08 -0.23 -0.55 8.43 7.95 1jxiA1 GLY 230 HA2 0.32 0.12 0.32 -0.51 4.01 4.26 1jxiA1 GLY 230 HA3 0.20 0.08 0.21 -0.51 4.01 3.99 1jxiA1 GLU 231 H 0.05 0.04 -0.27 -0.55 8.60 7.86 1jxiA1 GLU 231 HA -0.02 0.08 0.36 -0.75 4.29 3.95 1jxiA1 GLU 231 HB2 0.01 -0.08 0.14 -0.04 2.09 2.12 1jxiA1 GLU 231 HB3 -0.07 0.07 0.13 -0.04 1.99 2.09 1jxiA1 GLU 231 HG2 -0.09 0.08 -0.02 -0.04 2.34 2.27 1jxiA1 GLU 231 HG3 0.00 0.02 0.06 -0.04 2.34 2.37 1jxiA1 THR 232 H -0.10 0.48 -0.16 -0.55 8.28 7.96 1jxiA1 THR 232 HA -0.52 0.06 0.35 -0.75 4.39 3.52 1jxiA1 THR 232 HB -0.00 0.10 -0.13 -0.04 4.32 4.24 1jxiA1 THR 232 HG23 -0.10 0.19 0.05 -0.04 1.22 1.32 1jxiA1 VAL 233 H 0.06 0.68 -0.22 -0.55 8.24 8.21 1jxiA1 VAL 233 HA -0.06 -0.01 0.31 -0.75 4.13 3.62 1jxiA1 VAL 233 HB -0.21 0.08 0.10 -0.04 2.12 2.05 1jxiA1 VAL 233 HG13 -1.08 -0.02 -0.24 -0.04 0.97 -0.42 1jxiA1 VAL 233 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.85 1jxiA1 ASN 234 H -0.04 0.47 -0.36 -0.55 8.53 8.06 1jxiA1 ASN 234 HA 0.02 -0.01 0.42 -0.75 4.76 4.44 1jxiA1 ASN 234 HB2 0.24 0.06 0.11 -0.04 2.88 3.25 1jxiA1 ASN 234 HB3 0.01 0.17 0.17 -0.04 2.79 3.10 1jxiA1 ASN 234 HD21 0.09 -0.02 -0.00 -0.04 7.03 7.05 1jxiA1 ASN 234 HD22 0.30 0.01 0.01 -0.04 7.74 8.01 1jxiA1 GLU 235 H -0.12 0.47 -0.06 -0.55 8.60 8.33 1jxiA1 GLU 235 HA 0.03 0.02 0.43 -0.75 4.29 4.02 1jxiA1 GLU 235 HB2 -0.07 0.02 0.08 -0.04 2.09 2.08 1jxiA1 GLU 235 HB3 -0.05 0.08 0.08 -0.04 1.99 2.06 1jxiA1 GLU 235 HG2 0.08 -0.01 -0.21 -0.04 2.34 2.16 1jxiA1 GLU 235 HG3 0.10 -0.06 0.02 -0.04 2.34 2.35 1jxiA1 ALA 236 H -0.01 0.61 -0.15 -0.55 8.40 8.30 1jxiA1 ALA 236 HA 0.10 0.04 0.29 -0.75 4.34 4.01 1jxiA1 ALA 236 HB3 0.04 0.03 -0.06 -0.04 1.41 1.38 1jxiA1 LYS 237 H -0.01 0.50 -0.30 -0.55 8.42 8.05 1jxiA1 LYS 237 HA 0.02 -0.03 0.42 -0.75 4.32 3.99 1jxiA1 LYS 237 HB2 -0.04 0.18 0.14 -0.04 1.87 2.10 1jxiA1 LYS 237 HB3 -0.02 -0.05 -0.03 -0.04 1.79 1.64 1jxiA1 LYS 237 HG2 -0.06 -0.10 -0.02 -0.04 1.46 1.24 1jxiA1 LYS 237 HG3 -0.15 0.16 0.04 -0.04 1.46 1.47 1jxiA1 LYS 237 HD2 -0.40 0.03 -0.08 -0.04 1.69 1.20 1jxiA1 LYS 237 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.53 1jxiA1 LYS 237 HE2 -0.13 -0.03 -0.07 -0.04 2.99 2.72 1jxiA1 LYS 237 HE3 -0.06 0.03 -0.04 -0.04 2.99 2.88 1jxiA1 ALA 238 H 0.04 0.49 -0.16 -0.55 8.40 8.23 1jxiA1 ALA 238 HA -0.00 -0.01 0.37 -0.75 4.34 3.94 1jxiA1 ALA 238 HB3 0.05 0.05 0.12 -0.04 1.41 1.59 1jxiA1 TRP 239 H 0.25 0.62 -0.18 -0.55 7.97 8.11 1jxiA1 TRP 239 HA -0.05 0.02 0.39 -0.75 4.62 4.22 1jxiA1 TRP 239 HB2 -0.01 0.06 0.05 -0.04 3.23 3.28 1jxiA1 TRP 239 HB3 -0.02 0.10 0.10 -0.04 3.23 3.37 1jxiA1 TRP 239 HD1 -0.01 0.00 -0.03 -0.04 7.22 7.14 1jxiA1 TRP 239 HE1 -0.43 0.03 -0.06 -0.04 10.20 9.70 1jxiA1 TRP 239 HE3 -0.04 0.08 -0.15 -0.04 7.59 7.44 1jxiA1 TRP 239 HZ2 -0.43 0.22 0.04 -0.04 7.44 7.23 1jxiA1 TRP 239 HZ3 -0.03 -0.06 -0.12 -0.04 7.13 6.87 1jxiA1 TRP 239 HH2 -0.06 -0.10 -0.04 -0.04 7.19 6.96 1jxiA1 LEU 240 H 0.23 0.67 -0.11 -0.55 8.37 8.61 1jxiA1 LEU 240 HA -0.37 -0.02 0.35 -0.75 4.35 3.55 1jxiA1 LEU 240 HB2 0.20 0.12 0.08 -0.04 1.64 2.00 1jxiA1 LEU 240 HB3 0.01 0.11 0.11 -0.04 1.64 1.83 1jxiA1 LEU 240 HG 0.03 -0.04 -0.05 -0.04 1.64 1.54 1jxiA1 LEU 240 HD13 -0.07 -0.02 -0.22 -0.04 0.93 0.57 1jxiA1 LEU 240 HD23 -0.06 -0.03 -0.02 -0.04 0.89 0.73 1jxiA1 SER 241 H -0.10 0.69 -0.28 -0.55 8.46 8.22 1jxiA1 SER 241 HA -0.14 -0.06 0.40 -0.75 4.49 3.93 1jxiA1 SER 241 HB2 -0.07 0.21 0.13 -0.04 3.95 4.17 1jxiA1 SER 241 HB3 -0.12 0.08 0.04 -0.04 3.93 3.89 1jxiA1 ALA 242 H -0.36 0.48 -0.22 -0.55 8.40 7.75 1jxiA1 ALA 242 HA -0.39 0.02 0.44 -0.75 4.34 3.66 1jxiA1 ALA 242 HB3 -0.78 0.05 0.07 -0.04 1.41 0.71 1jxiA1 ALA 243 H -0.74 0.45 -0.26 -0.55 8.40 7.30 1jxiA1 ALA 243 HA -0.39 0.11 0.42 -0.75 4.34 3.73 1jxiA1 ALA 243 HB3 -0.73 0.01 -0.06 -0.04 1.41 0.59 1jxiA1 LEU 244 H -0.30 0.60 -0.14 -0.55 8.37 7.98 1jxiA1 LEU 244 HA -0.16 0.01 0.54 -0.75 4.35 3.99 1jxiA1 LEU 244 HB2 -0.16 0.19 0.17 -0.04 1.64 1.80 1jxiA1 LEU 244 HB3 -0.11 -0.10 -0.01 -0.04 1.64 1.39 1jxiA1 LEU 244 HG -0.16 0.04 0.01 -0.04 1.64 1.49 1jxiA1 LEU 244 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.72 1jxiA1 LEU 244 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.72 1jxiA1 ALA 245 H -0.23 0.52 -0.23 -0.55 8.40 7.91 1jxiA1 ALA 245 HA -0.11 -0.02 0.35 -0.75 4.34 3.80 1jxiA1 ALA 245 HB3 -0.17 0.05 0.13 -0.04 1.41 1.38 1jxiA1 GLN 246 H -0.15 0.22 -0.74 -0.55 8.47 7.25 1jxiA1 GLN 246 HA -0.04 0.20 0.97 -0.75 4.36 4.73 1jxiA1 GLN 246 HB2 -0.00 0.04 0.08 -0.04 2.15 2.23 1jxiA1 GLN 246 HB3 0.11 -0.06 0.13 -0.04 2.02 2.16 1jxiA1 GLN 246 HG2 -0.08 0.07 -0.37 -0.04 2.40 1.99 1jxiA1 GLN 246 HG3 -0.14 0.12 -0.06 -0.04 2.39 2.27 1jxiA1 GLN 246 HE21 0.06 0.01 0.02 -0.04 6.97 7.01 1jxiA1 GLN 246 HE22 0.03 -0.03 0.06 -0.04 7.69 7.72 1jxiA1 ALA 247 H -0.09 0.38 -0.04 -0.55 8.40 8.10 1jxiA1 ALA 247 HA -0.05 -0.00 0.41 -0.75 4.34 3.94 1jxiA1 ALA 247 HB3 -0.06 0.00 0.21 -0.04 1.41 1.52 1jxiA1 ASP 248 H -0.04 0.13 -0.37 -0.55 8.40 7.58 1jxiA1 ASP 248 HA -0.02 0.12 0.52 -0.75 4.63 4.49 1jxiA1 ASP 248 HB2 -0.02 0.05 0.02 -0.04 2.71 2.72 1jxiA1 ASP 248 HB3 -0.01 0.02 0.11 -0.04 2.70 2.78 1jxiA1 THR 249 H -0.02 0.65 -0.25 -0.55 8.28 8.11 1jxiA1 THR 249 HA -0.00 0.08 0.58 -0.75 4.39 4.29 1jxiA1 THR 249 HB 0.02 -0.05 0.15 -0.04 4.32 4.40 1jxiA1 THR 249 HG23 0.01 -0.02 0.05 -0.04 1.22 1.22 1jxiA1 LEU 250 H -0.04 0.34 -0.38 -0.55 8.37 7.75 1jxiA1 LEU 250 HA -0.01 0.11 0.78 -0.75 4.35 4.47 1jxiA1 LEU 250 HB2 -0.02 0.19 0.10 -0.04 1.64 1.87 1jxiA1 LEU 250 HB3 0.01 -0.13 0.02 -0.04 1.64 1.49 1jxiA1 LEU 250 HG -0.17 0.06 -0.10 -0.04 1.64 1.38 1jxiA1 LEU 250 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.70 1jxiA1 LEU 250 HD23 -0.38 -0.00 -0.13 -0.04 0.89 0.34 1jxiA1 GLU 251 H 0.03 0.12 0.04 -0.55 8.60 8.24 1jxiA1 GLU 251 HA 0.01 0.28 0.90 -0.75 4.29 4.73 1jxiA1 GLU 251 HB2 0.02 -0.06 0.23 -0.04 2.09 2.24 1jxiA1 GLU 251 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 1jxiA1 GLU 251 HG2 0.02 0.13 -0.37 -0.04 2.34 2.08 1jxiA1 GLU 251 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 1jxiA1 VAL 252 H 0.02 0.29 -0.17 -0.55 8.24 7.83 1jxiA1 VAL 252 HA 0.03 0.18 1.11 -0.75 4.13 4.68 1jxiA1 VAL 252 HB 0.05 -0.00 0.06 -0.04 2.12 2.19 1jxiA1 VAL 252 HG13 0.07 0.03 -0.16 -0.04 0.97 0.86 1jxiA1 VAL 252 HG23 0.05 -0.01 -0.11 -0.04 0.95 0.84 1jxiA1 GLY 253 H 0.01 0.11 0.09 -0.55 8.43 8.10 1jxiA1 GLY 253 HA2 -0.00 -0.06 0.35 -0.51 4.01 3.79 1jxiA1 GLY 253 HA3 -0.01 0.01 0.35 -0.51 4.01 3.85 1jxiA1 LYS 254 H -0.01 -0.10 0.11 -0.55 8.42 7.87 1jxiA1 LYS 254 HA -0.01 0.27 0.79 -0.75 4.32 4.63 1jxiA1 LYS 254 HB2 -0.01 -0.09 0.03 -0.04 1.87 1.75 1jxiA1 LYS 254 HB3 -0.01 0.06 0.04 -0.04 1.79 1.84 1jxiA1 LYS 254 HG2 -0.00 0.09 -0.04 -0.04 1.46 1.46 1jxiA1 LYS 254 HG3 -0.00 -0.10 -0.20 -0.04 1.46 1.11 1jxiA1 LYS 254 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.56 1jxiA1 LYS 254 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 1jxiA1 LYS 254 HE2 -0.00 0.05 -0.03 -0.04 2.99 2.96 1jxiA1 LYS 254 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.88 1jxiA1 GLY 255 H -0.03 -0.23 -0.09 -0.55 8.43 7.54 1jxiA1 GLY 255 HA2 -0.02 0.16 0.61 -0.51 4.01 4.25 1jxiA1 GLY 255 HA3 -0.04 0.07 0.33 -0.51 4.01 3.87 1jxiA1 ILE 256 H -0.05 0.47 0.30 -0.55 8.25 8.41 1jxiA1 ILE 256 HA -0.01 0.16 0.79 -0.75 4.18 4.37 1jxiA1 ILE 256 HB -0.02 -0.09 0.23 -0.04 1.89 1.97 1jxiA1 ILE 256 HG12 -0.00 0.10 0.01 -0.04 1.49 1.56 1jxiA1 ILE 256 HG13 -0.01 -0.06 0.01 -0.04 1.21 1.10 1jxiA1 ILE 256 HG23 0.03 0.08 0.10 -0.04 0.93 1.10 1jxiA1 ILE 256 HD13 0.01 -0.01 0.03 -0.04 0.88 0.87 1jxiA1 GLY 257 H 0.00 0.16 0.12 -0.55 8.43 8.17 1jxiA1 GLY 257 HA2 0.03 0.06 0.40 -0.51 4.01 3.98 1jxiA1 GLY 257 HA3 0.02 0.19 0.34 -0.51 4.01 4.04 1jxiA1 PRO 258 HA 0.07 0.30 0.60 -0.51 4.44 4.90 1jxiA1 PRO 258 HB2 0.07 0.14 0.14 -0.04 2.28 2.60 1jxiA1 PRO 258 HB3 0.19 -0.22 0.06 -0.04 2.02 2.01 1jxiA1 PRO 258 HG2 0.05 0.13 -0.09 -0.04 2.03 2.08 1jxiA1 PRO 258 HG3 0.12 0.01 -0.02 -0.04 2.03 2.09 1jxiA1 PRO 258 HD2 0.04 0.16 0.19 -0.04 3.68 4.03 1jxiA1 PRO 258 HD3 0.09 0.03 0.11 -0.04 3.65 3.84 1jxiA1 VAL 259 H -0.15 0.10 0.10 -0.55 8.24 7.74 1jxiA1 VAL 259 HA -0.13 0.19 0.62 -0.75 4.13 4.05 1jxiA1 VAL 259 HB -0.29 0.00 -0.28 -0.04 2.12 1.51 1jxiA1 VAL 259 HG13 -0.14 0.02 -0.10 -0.04 0.97 0.72 1jxiA1 VAL 259 HG23 -0.61 -0.02 -0.28 -0.04 0.95 -0.00 1jxiA1 HIS 260 H -0.15 0.57 0.10 -0.55 8.41 8.38 1jxiA1 HIS 260 HA -0.19 0.17 0.79 -0.75 4.63 4.64 1jxiA1 HIS 260 HB2 -0.13 0.13 -0.16 -0.04 3.26 3.06 1jxiA1 HIS 260 HB3 -0.19 0.04 0.14 -0.04 3.20 3.15 1jxiA1 HIS 260 HD2 -0.11 0.09 -0.05 -0.04 6.97 6.85 1jxiA1 HIS 260 HE1 -1.93 0.04 -0.17 -0.04 7.75 5.65 1jxiA1 HIS 261 H -0.30 0.34 -0.02 -0.55 8.41 7.89 1jxiA1 HIS 261 HA -0.40 0.06 0.25 -0.75 4.63 3.78 1jxiA1 HIS 261 HB2 -0.64 0.00 -0.02 -0.04 3.26 2.56 1jxiA1 HIS 261 HB3 -0.57 0.06 -0.13 -0.04 3.20 2.52 1jxiA1 HIS 261 HD2 0.11 0.02 -0.06 -0.04 6.97 7.00 1jxiA1 HIS 261 HE1 -0.02 0.09 0.08 -0.04 7.75 7.85 1jxiA1 PHE 262 H -0.47 0.04 -0.52 -0.55 8.34 6.84 1jxiA1 PHE 262 HA -0.72 0.33 0.95 -0.75 4.62 4.43 1jxiA1 PHE 262 HB2 -1.19 0.01 0.00 -0.04 3.15 1.93 1jxiA1 PHE 262 HB3 -0.66 -0.04 0.12 -0.04 3.06 2.44 1jxiA1 PHE 262 HD2 0.21 0.01 -0.07 -0.04 7.28 7.39 1jxiA1 PHE 262 HE2 0.38 0.03 -0.09 -0.04 7.38 7.66 1jxiA1 PHE 262 HZ 0.19 0.00 -0.00 -0.04 7.32 7.47 1jxiA1 HIS 263 H -1.08 0.55 -0.25 -0.55 8.41 7.08 1jxiA1 HIS 263 HA -0.74 -0.00 0.30 -0.75 4.63 3.43 1jxiA1 HIS 263 HB2 -0.31 0.03 -0.02 -0.04 3.26 2.91 1jxiA1 HIS 263 HB3 -0.51 0.04 0.09 -0.04 3.20 2.78 1jxiA1 HIS 263 HD2 -0.86 0.09 -0.06 -0.04 6.97 6.09 1jxiA1 HIS 263 HE1 -0.30 0.01 -0.07 -0.04 7.75 7.35 1jxiA1 ALA 264 H -1.07 0.10 -0.49 -0.55 8.40 6.39 1jxiA1 ALA 264 HA -0.06 0.14 0.52 -0.75 4.34 4.18 1jxiA1 ALA 264 HB3 -0.42 0.02 0.02 -0.04 1.41 0.99 1jxiA1 TRP 265 H -0.22 0.49 -0.19 -0.55 7.97 7.50 1jxiA1 TRP 265 HA 0.08 0.27 1.11 -0.75 4.62 5.32 1jxiA1 TRP 265 HB2 0.03 -0.04 0.03 -0.04 3.23 3.21 1jxiA1 TRP 265 HB3 0.23 -0.02 -0.00 -0.04 3.23 3.40 1jxiA1 TRP 265 HD1 0.07 0.18 -0.09 -0.04 7.22 7.34 1jxiA1 TRP 265 HE1 0.07 0.01 -0.04 -0.04 10.20 10.20 1jxiA1 TRP 265 HE3 0.37 -0.07 -0.05 -0.04 7.59 7.79 1jxiA1 TRP 265 HZ2 0.08 0.04 0.02 -0.04 7.44 7.53 1jxiA1 TRP 265 HZ3 0.52 -0.07 -0.23 -0.04 7.13 7.32 1jxiA1 TRP 265 HH2 0.14 0.45 0.12 -0.04 7.19 7.87 1jxiA1 TRP 266 H -0.11 0.32 0.01 -0.55 7.97 7.64 1jxiA1 TRP 266 HA 0.16 0.15 0.24 -0.75 4.62 4.42 1jxiA1 TRP 266 HB2 0.13 -0.03 0.04 -0.04 3.23 3.33 1jxiA1 TRP 266 HB3 0.14 0.18 -0.07 -0.04 3.23 3.44 1jxiA1 TRP 266 HD1 0.18 0.06 -0.23 -0.04 7.22 7.18 1jxiA1 TRP 266 HE1 -0.24 0.01 -0.06 -0.04 10.20 9.87 1jxiA1 TRP 266 HE3 0.15 0.04 -0.02 -0.04 7.59 7.71 1jxiA1 TRP 266 HZ2 0.00 -0.01 -0.05 -0.04 7.44 7.35 1jxiA1 TRP 266 HZ3 -0.01 0.01 -0.04 -0.04 7.13 7.06 1jxiA1 TRP 266 HH2 0.15 -0.02 -0.04 -0.04 7.19 7.23