============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 20 1.000 12.712 14.284 -4.603 -99.200 -91.000 TYR 21 0.840 3.985 19.377 -7.983 -99.200 -91.000 TYR 45 0.840 21.736 3.494 -6.143 -99.200 -91.000 TRP 46 1.040 29.354 6.626 -12.709 -99.200 -91.000 TRP6 46 1.020 29.049 8.043 -14.566 -99.200 -91.000 HIS 47 0.900 24.513 10.075 -13.980 -99.200 -91.000 PHE 48 1.000 22.139 13.013 -9.233 -99.200 -91.000 HIS 63 0.900 20.776 28.883 -5.843 -99.200 -91.000 HIS 66 0.900 16.524 34.022 -11.188 -99.200 -91.000 HIS 68 0.900 24.927 39.462 -16.543 -99.200 -91.000 PHE 93 1.000 9.076 38.321 -6.215 -99.200 -91.000 HIS 110 0.900 9.611 27.932 -0.079 -99.200 -91.000 HIS 111 0.900 4.253 24.889 0.678 -99.200 -91.000 PHE 115 1.000 14.672 21.341 6.387 -99.200 -91.000 HIS 134 0.900 23.123 36.962 5.766 -99.200 -91.000 PHE 164 1.000 16.375 34.180 2.937 -99.200 -91.000 TYR 166 0.840 8.345 41.579 0.803 -99.200 -91.000 TRP 174 1.040 1.797 33.196 -6.508 -99.200 -91.000 TRP6 174 1.020 2.703 31.449 -7.802 -99.200 -91.000 TRP 190 1.040 3.008 41.691 -4.944 -99.200 -91.000 TRP6 190 1.020 2.294 41.829 -2.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uxiA1 THR 5 HA 0.05 -0.04 0.16 -0.75 4.39 3.81 2uxiA1 LYS 6 H 0.08 0.12 0.11 -0.55 8.42 8.18 2uxiA1 LYS 6 HA 0.04 0.29 0.95 -0.75 4.32 4.85 2uxiA1 GLU 7 H 0.03 0.23 0.21 -0.55 8.60 8.52 2uxiA1 GLU 7 HA 0.04 0.14 0.22 -0.75 4.29 3.92 2uxiA1 GLU 7 HB2 0.02 0.07 0.14 -0.04 2.09 2.28 2uxiA1 GLU 7 HB3 0.02 0.02 0.02 -0.04 1.99 2.01 2uxiA1 GLU 7 HG2 0.02 -0.03 0.11 -0.04 2.34 2.40 2uxiA1 GLU 7 HG3 0.02 0.06 0.03 -0.04 2.34 2.41 2uxiA1 GLU 8 H 0.04 0.04 -0.10 -0.55 8.60 8.04 2uxiA1 GLU 8 HA 0.03 0.18 0.53 -0.75 4.29 4.28 2uxiA1 GLU 8 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 2uxiA1 GLU 8 HB3 0.02 0.07 0.04 -0.04 1.99 2.08 2uxiA1 GLU 8 HG2 0.00 0.09 0.02 -0.04 2.34 2.41 2uxiA1 GLU 8 HG3 0.02 -0.06 -0.01 -0.04 2.34 2.24 2uxiA1 ALA 9 H 0.10 0.08 -0.12 -0.55 8.40 7.92 2uxiA1 ALA 9 HA 0.26 0.09 0.33 -0.75 4.34 4.27 2uxiA1 ALA 9 HB3 0.37 0.05 0.04 -0.04 1.41 1.83 2uxiA1 GLN 10 H 0.11 0.29 -0.25 -0.55 8.47 8.07 2uxiA1 GLN 10 HA 0.07 0.08 0.47 -0.75 4.36 4.24 2uxiA1 GLN 10 HB2 0.05 0.08 0.08 -0.04 2.15 2.31 2uxiA1 GLN 10 HB3 0.03 0.02 -0.07 -0.04 2.02 1.97 2uxiA1 GLN 10 HG2 0.04 -0.01 0.02 -0.04 2.40 2.41 2uxiA1 GLN 10 HG3 0.06 0.13 0.05 -0.04 2.39 2.59 2uxiA1 GLN 10 HE21 0.02 0.02 -0.06 -0.04 6.97 6.91 2uxiA1 GLN 10 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.63 2uxiA1 GLU 11 H 0.05 0.36 -0.18 -0.55 8.60 8.28 2uxiA1 GLU 11 HA 0.01 0.04 0.28 -0.75 4.29 3.87 2uxiA1 GLU 11 HB2 0.02 0.07 0.04 -0.04 2.09 2.18 2uxiA1 GLU 11 HB3 0.01 -0.00 0.10 -0.04 1.99 2.06 2uxiA1 GLU 11 HG2 0.02 -0.04 0.09 -0.04 2.34 2.37 2uxiA1 GLU 11 HG3 0.03 0.24 0.26 -0.04 2.34 2.83 2uxiA1 THR 12 H 0.06 0.28 -0.48 -0.55 8.28 7.59 2uxiA1 THR 12 HA 0.02 0.04 0.31 -0.75 4.39 4.00 2uxiA1 THR 12 HB 0.24 0.13 0.14 -0.04 4.32 4.79 2uxiA1 THR 12 HG23 0.16 -0.02 -0.10 -0.04 1.22 1.22 2uxiA1 ARG 13 H -0.03 0.68 -0.04 -0.55 8.46 8.51 2uxiA1 ARG 13 HA -0.53 -0.01 0.46 -0.75 4.34 3.51 2uxiA1 ARG 13 HB2 -0.01 0.15 0.23 -0.04 1.90 2.23 2uxiA1 ARG 13 HB3 -0.03 0.01 0.12 -0.04 1.80 1.86 2uxiA1 ARG 13 HG2 -0.32 -0.04 0.06 -0.04 1.67 1.33 2uxiA1 ARG 13 HG3 0.02 -0.00 0.01 -0.04 1.67 1.66 2uxiA1 ARG 13 HD2 0.01 0.01 -0.03 -0.04 3.22 3.16 2uxiA1 ARG 13 HD3 0.10 -0.07 -0.07 -0.04 3.22 3.15 2uxiA1 ALA 14 H -0.02 0.80 -0.04 -0.55 8.40 8.60 2uxiA1 ALA 14 HA 0.00 -0.04 0.35 -0.75 4.34 3.90 2uxiA1 ALA 14 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 2uxiA1 GLN 15 H -0.02 0.53 -0.26 -0.55 8.47 8.17 2uxiA1 GLN 15 HA -0.02 0.01 0.54 -0.75 4.36 4.13 2uxiA1 GLN 15 HB2 -0.01 -0.03 0.13 -0.04 2.15 2.20 2uxiA1 GLN 15 HB3 -0.01 0.26 0.18 -0.04 2.02 2.41 2uxiA1 GLN 15 HG2 -0.01 0.10 -0.18 -0.04 2.40 2.26 2uxiA1 GLN 15 HG3 -0.01 0.04 -0.03 -0.04 2.39 2.35 2uxiA1 GLN 15 HE21 0.02 -0.09 -0.01 -0.04 6.97 6.85 2uxiA1 GLN 15 HE22 0.01 -0.01 -0.09 -0.04 7.69 7.55 2uxiA1 ILE 16 H -0.03 0.40 -0.33 -0.55 8.25 7.74 2uxiA1 ILE 16 HA -0.06 0.12 0.63 -0.75 4.18 4.13 2uxiA1 ILE 16 HB 0.06 0.12 0.21 -0.04 1.89 2.24 2uxiA1 ILE 16 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.42 2uxiA1 ILE 16 HG13 -0.02 0.10 -0.02 -0.04 1.21 1.23 2uxiA1 ILE 16 HG23 -0.07 -0.02 -0.12 -0.04 0.93 0.68 2uxiA1 ILE 16 HD13 0.03 -0.04 -0.07 -0.04 0.88 0.76 2uxiA1 ILE 17 H -0.01 0.46 0.08 -0.55 8.25 8.24 2uxiA1 ILE 17 HA -0.16 -0.01 0.44 -0.75 4.18 3.71 2uxiA1 ILE 17 HB -0.01 0.06 0.17 -0.04 1.89 2.07 2uxiA1 ILE 17 HG12 -0.02 -0.06 0.03 -0.04 1.49 1.41 2uxiA1 ILE 17 HG13 0.13 0.19 0.11 -0.04 1.21 1.59 2uxiA1 ILE 17 HG23 -0.03 -0.00 -0.11 -0.04 0.93 0.74 2uxiA1 ILE 17 HD13 0.11 0.00 -0.03 -0.04 0.88 0.92 2uxiA1 GLU 18 H -0.04 0.49 -0.04 -0.55 8.60 8.47 2uxiA1 GLU 18 HA -0.05 -0.05 0.26 -0.75 4.29 3.70 2uxiA1 ALA 19 H -0.09 0.30 -0.59 -0.55 8.40 7.48 2uxiA1 ALA 19 HA -0.09 0.01 0.49 -0.75 4.34 3.99 2uxiA1 ALA 19 HB3 -0.08 0.03 0.06 -0.04 1.41 1.39 2uxiA1 ALA 20 H -0.20 0.80 0.06 -0.55 8.40 8.51 2uxiA1 ALA 20 HA -0.57 -0.01 0.62 -0.75 4.34 3.62 2uxiA1 ALA 20 HB3 -0.46 0.00 0.09 -0.04 1.41 1.00 2uxiA1 GLU 21 H -0.16 0.46 -0.13 -0.55 8.60 8.23 2uxiA1 GLU 21 HA 0.02 0.00 0.37 -0.75 4.29 3.93 2uxiA1 GLU 21 HB2 -0.02 -0.04 0.04 -0.04 2.09 2.02 2uxiA1 GLU 21 HB3 -0.06 0.25 0.15 -0.04 1.99 2.29 2uxiA1 GLU 21 HG2 -0.03 0.04 -0.32 -0.04 2.34 1.98 2uxiA1 GLU 21 HG3 0.01 -0.05 -0.08 -0.04 2.34 2.19 2uxiA1 ARG 22 H -0.08 0.47 -0.05 -0.55 8.46 8.25 2uxiA1 ARG 22 HA 0.01 0.02 0.40 -0.75 4.34 4.01 2uxiA1 ALA 23 H -0.16 0.35 -0.55 -0.55 8.40 7.49 2uxiA1 ALA 23 HA -0.02 0.01 0.34 -0.75 4.34 3.91 2uxiA1 ALA 23 HB3 -0.21 0.00 0.08 -0.04 1.41 1.24 2uxiA1 PHE 24 H -0.25 0.86 0.06 -0.55 8.34 8.46 2uxiA1 PHE 24 HA -0.00 0.05 0.41 -0.75 4.62 4.33 2uxiA1 PHE 24 HB2 0.03 0.08 0.04 -0.04 3.15 3.27 2uxiA1 PHE 24 HB3 0.01 -0.05 -0.02 -0.04 3.06 2.95 2uxiA1 PHE 24 HD2 -0.01 0.04 -0.21 -0.04 7.28 7.06 2uxiA1 PHE 24 HE2 -0.05 -0.02 -0.11 -0.04 7.38 7.16 2uxiA1 PHE 24 HZ -0.07 -0.09 -0.03 -0.04 7.32 7.09 2uxiA1 TYR 25 H 0.23 0.56 -0.24 -0.55 8.29 8.29 2uxiA1 TYR 25 HA 0.07 0.01 0.39 -0.75 4.56 4.28 2uxiA1 TYR 25 HB2 0.04 0.09 0.08 -0.04 3.06 3.22 2uxiA1 TYR 25 HB3 0.02 0.09 0.08 -0.04 2.98 3.13 2uxiA1 TYR 25 HD2 0.03 0.01 -0.06 -0.04 7.15 7.09 2uxiA1 TYR 25 HE2 0.02 -0.01 0.00 -0.04 6.85 6.82 2uxiA1 LYS 26 H 0.12 0.27 -0.26 -0.55 8.42 8.00 2uxiA1 LYS 26 HA -0.00 0.10 0.58 -0.75 4.32 4.25 2uxiA1 LYS 26 HB2 0.07 0.12 0.16 -0.04 1.87 2.18 2uxiA1 LYS 26 HB3 0.03 -0.02 -0.05 -0.04 1.79 1.71 2uxiA1 LYS 26 HG2 0.09 0.00 -0.00 -0.04 1.46 1.51 2uxiA1 LYS 26 HG3 0.07 -0.02 0.01 -0.04 1.46 1.48 2uxiA1 LYS 26 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 2uxiA1 LYS 26 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 2uxiA1 LYS 26 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 2uxiA1 LYS 26 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 2uxiA1 ARG 27 H 0.06 0.43 0.05 -0.55 8.46 8.45 2uxiA1 ARG 27 HA 0.01 0.13 0.75 -0.75 4.34 4.48 2uxiA1 GLY 28 H 0.09 0.31 -0.02 -0.55 8.43 8.26 2uxiA1 GLY 28 HA2 0.02 0.23 0.51 -0.51 4.01 4.26 2uxiA1 GLY 28 HA3 -0.02 0.01 0.52 -0.51 4.01 4.02 2uxiA1 VAL 29 H -0.14 0.62 0.36 -0.55 8.24 8.53 2uxiA1 VAL 29 HA -0.42 0.06 0.17 -0.75 4.13 3.19 2uxiA1 VAL 29 HB -0.29 0.08 0.31 -0.04 2.12 2.18 2uxiA1 VAL 29 HG13 -0.34 -0.03 -0.09 -0.04 0.97 0.48 2uxiA1 VAL 29 HG23 -1.12 0.01 0.01 -0.04 0.95 -0.19 2uxiA1 ALA 30 H -0.08 0.10 -0.01 -0.55 8.40 7.87 2uxiA1 ALA 30 HA -0.04 0.07 0.70 -0.75 4.34 4.33 2uxiA1 ALA 30 HB3 -0.03 0.00 0.06 -0.04 1.41 1.40 2uxiA1 ARG 31 H 0.00 0.28 -0.21 -0.55 8.46 7.98 2uxiA1 ARG 31 HA 0.02 0.12 0.63 -0.75 4.34 4.36 2uxiA1 ARG 31 HB2 0.01 0.23 0.12 -0.04 1.90 2.22 2uxiA1 ARG 31 HB3 0.02 -0.03 0.20 -0.04 1.80 1.94 2uxiA1 ARG 31 HG2 0.00 -0.02 -0.05 -0.04 1.67 1.57 2uxiA1 ARG 31 HG3 -0.00 -0.10 -0.13 -0.04 1.67 1.40 2uxiA1 ARG 31 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 2uxiA1 ARG 31 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2uxiA1 THR 32 H 0.06 0.29 -0.57 -0.55 8.28 7.51 2uxiA1 THR 32 HA 0.07 0.11 0.87 -0.75 4.39 4.69 2uxiA1 THR 32 HB 0.30 0.00 0.01 -0.04 4.32 4.59 2uxiA1 THR 32 HG23 0.11 -0.05 -0.26 -0.04 1.22 0.98 2uxiA1 THR 33 H 0.05 0.17 0.11 -0.55 8.28 8.06 2uxiA1 THR 33 HA 0.07 0.21 0.82 -0.75 4.39 4.73 2uxiA1 LEU 34 H 0.06 0.23 0.10 -0.55 8.37 8.21 2uxiA1 LEU 34 HA -0.03 0.10 0.39 -0.75 4.35 4.06 2uxiA1 LEU 34 HB2 0.00 0.01 -0.06 -0.04 1.64 1.55 2uxiA1 LEU 34 HB3 -0.16 0.09 0.01 -0.04 1.64 1.54 2uxiA1 LEU 34 HG 0.05 -0.09 0.06 -0.04 1.64 1.62 2uxiA1 LEU 34 HD13 0.06 -0.03 -0.13 -0.04 0.93 0.79 2uxiA1 LEU 34 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.71 2uxiA1 ALA 35 H 0.06 -0.03 -0.65 -0.55 8.40 7.23 2uxiA1 ALA 35 HA 0.05 0.12 0.59 -0.75 4.34 4.35 2uxiA1 ALA 35 HB3 0.06 0.02 0.02 -0.04 1.41 1.47 2uxiA1 ASP 36 H 0.02 0.24 -0.01 -0.55 8.40 8.11 2uxiA1 ASP 36 HA 0.01 0.06 0.52 -0.75 4.63 4.46 2uxiA1 ASP 36 HB2 0.02 -0.12 0.21 -0.04 2.71 2.78 2uxiA1 ASP 36 HB3 -0.00 0.05 0.05 -0.04 2.70 2.76 2uxiA1 ILE 37 H -0.03 0.26 -0.25 -0.55 8.25 7.67 2uxiA1 ILE 37 HA -0.09 0.08 0.20 -0.75 4.18 3.62 2uxiA1 ILE 37 HB -0.09 0.05 0.03 -0.04 1.89 1.84 2uxiA1 ILE 37 HG12 -0.26 0.08 -0.08 -0.04 1.49 1.20 2uxiA1 ILE 37 HG13 -0.12 -0.01 -0.09 -0.04 1.21 0.95 2uxiA1 ILE 37 HG23 -0.14 -0.00 -0.07 -0.04 0.93 0.67 2uxiA1 ILE 37 HD13 -0.31 -0.01 -0.06 -0.04 0.88 0.46 2uxiA1 ALA 38 H -0.01 0.10 -0.83 -0.55 8.40 7.12 2uxiA1 ALA 38 HA 0.00 0.10 0.35 -0.75 4.34 4.03 2uxiA1 ALA 38 HB3 0.03 0.05 0.14 -0.04 1.41 1.59 2uxiA1 GLU 39 H 0.01 0.28 0.07 -0.55 8.60 8.41 2uxiA1 GLU 39 HA 0.01 0.03 0.25 -0.75 4.29 3.83 2uxiA1 LEU 40 H -0.01 0.31 -0.59 -0.55 8.37 7.53 2uxiA1 LEU 40 HA -0.01 0.04 0.54 -0.75 4.35 4.16 2uxiA1 ALA 41 H -0.03 0.55 0.02 -0.55 8.40 8.39 2uxiA1 ALA 41 HA -0.03 0.03 0.53 -0.75 4.34 4.12 2uxiA1 ALA 41 HB3 -0.03 -0.02 0.13 -0.04 1.41 1.44 2uxiA1 GLY 42 H -0.00 0.57 -0.40 -0.55 8.43 8.05 2uxiA1 GLY 42 HA2 0.01 0.01 0.23 -0.51 4.01 3.74 2uxiA1 GLY 42 HA3 0.00 0.08 0.69 -0.51 4.01 4.27 2uxiA1 VAL 43 H 0.01 0.22 -0.58 -0.55 8.24 7.34 2uxiA1 VAL 43 HA 0.03 -0.09 0.14 -0.75 4.13 3.46 2uxiA1 VAL 43 HB 0.03 0.04 -0.01 -0.04 2.12 2.14 2uxiA1 VAL 43 HG13 0.09 -0.02 -0.18 -0.04 0.97 0.81 2uxiA1 VAL 43 HG23 0.05 0.00 0.00 -0.04 0.95 0.96 2uxiA1 THR 44 H 0.04 0.04 0.08 -0.55 8.28 7.89 2uxiA1 THR 44 HA 0.05 0.10 0.56 -0.75 4.39 4.34 2uxiA1 THR 44 HB 0.03 0.08 0.12 -0.04 4.32 4.52 2uxiA1 THR 44 HG23 0.03 0.02 0.06 -0.04 1.22 1.28 2uxiA1 ARG 45 H 0.09 0.14 0.17 -0.55 8.46 8.30 2uxiA1 ARG 45 HA 0.10 0.18 0.42 -0.75 4.34 4.29 2uxiA1 GLY 46 H 0.18 0.13 -0.01 -0.55 8.43 8.18 2uxiA1 GLY 46 HA2 0.45 0.10 0.30 -0.51 4.01 4.35 2uxiA1 GLY 46 HA3 0.16 0.08 0.26 -0.51 4.01 4.00 2uxiA1 ALA 47 H 0.16 0.20 -0.74 -0.55 8.40 7.47 2uxiA1 ALA 47 HA 0.23 0.06 0.63 -0.75 4.34 4.51 2uxiA1 ALA 47 HB3 0.18 0.06 -0.01 -0.04 1.41 1.60 2uxiA1 ILE 48 H 0.13 0.39 0.03 -0.55 8.25 8.25 2uxiA1 ILE 48 HA 0.21 -0.00 0.43 -0.75 4.18 4.07 2uxiA1 ILE 48 HB -0.33 0.05 0.00 -0.04 1.89 1.56 2uxiA1 ILE 48 HG12 0.04 -0.03 -0.01 -0.04 1.49 1.45 2uxiA1 ILE 48 HG13 0.05 0.11 0.20 -0.04 1.21 1.52 2uxiA1 ILE 48 HG23 -0.05 -0.01 0.02 -0.04 0.93 0.85 2uxiA1 ILE 48 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 2uxiA1 TYR 49 H 0.21 0.01 -1.01 -0.55 8.29 6.95 2uxiA1 TYR 49 HA 0.15 0.37 0.53 -0.75 4.56 4.85 2uxiA1 TYR 49 HB2 0.12 0.10 0.09 -0.04 3.06 3.33 2uxiA1 TYR 49 HB3 0.10 -0.03 -0.07 -0.04 2.98 2.95 2uxiA1 TYR 49 HD2 0.09 -0.02 -0.30 -0.04 7.15 6.88 2uxiA1 TYR 49 HE2 0.06 -0.05 -0.13 -0.04 6.85 6.69 2uxiA1 TRP 50 H 0.38 0.30 0.10 -0.55 7.97 8.21 2uxiA1 TRP 50 HA -0.01 0.01 0.53 -0.75 4.62 4.40 2uxiA1 TRP 50 HB2 -0.03 -0.01 0.18 -0.04 3.23 3.33 2uxiA1 TRP 50 HB3 -0.18 0.03 0.20 -0.04 3.23 3.24 2uxiA1 TRP 50 HD1 -0.05 0.00 0.03 -0.04 7.22 7.17 2uxiA1 TRP 50 HE1 -0.06 -0.01 -0.01 -0.04 10.20 10.08 2uxiA1 TRP 50 HE3 -0.91 0.04 -0.05 -0.04 7.59 6.63 2uxiA1 TRP 50 HZ2 -0.08 0.00 -0.02 -0.04 7.44 7.30 2uxiA1 TRP 50 HZ3 -0.27 -0.08 -0.04 -0.04 7.13 6.71 2uxiA1 TRP 50 HH2 -0.08 -0.06 -0.02 -0.04 7.19 6.99 2uxiA1 HIS 51 H 0.22 0.71 -0.14 -0.55 8.41 8.67 2uxiA1 HIS 51 HA -0.52 -0.02 0.25 -0.75 4.63 3.59 2uxiA1 HIS 51 HB2 0.07 0.07 0.12 -0.04 3.26 3.49 2uxiA1 HIS 51 HB3 -0.61 -0.05 -0.03 -0.04 3.20 2.46 2uxiA1 HIS 51 HD2 0.24 -0.00 -0.23 -0.04 6.97 6.93 2uxiA1 HIS 51 HE1 0.17 -0.04 -0.05 -0.04 7.75 7.79 2uxiA1 PHE 52 H 0.21 0.74 -0.01 -0.55 8.34 8.72 2uxiA1 PHE 52 HA -0.00 0.11 0.79 -0.75 4.62 4.76 2uxiA1 PHE 52 HB2 -0.01 0.09 -0.02 -0.04 3.15 3.17 2uxiA1 PHE 52 HB3 0.01 -0.25 -0.01 -0.04 3.06 2.77 2uxiA1 PHE 52 HD2 0.01 0.04 -0.13 -0.04 7.28 7.16 2uxiA1 PHE 52 HE2 -0.05 0.01 -0.03 -0.04 7.38 7.28 2uxiA1 PHE 52 HZ -0.05 0.00 -0.02 -0.04 7.32 7.21 2uxiA1 ASN 53 H 0.15 0.01 0.11 -0.55 8.53 8.25 2uxiA1 ASN 53 HA 0.21 0.28 0.57 -0.75 4.76 5.06 2uxiA1 ASN 53 HB2 0.09 -0.09 0.11 -0.04 2.88 2.94 2uxiA1 ASN 53 HB3 0.10 -0.04 -0.01 -0.04 2.79 2.80 2uxiA1 ASN 53 HD21 0.02 0.04 -0.01 -0.04 7.03 7.04 2uxiA1 ASN 53 HD22 0.03 -0.07 0.01 -0.04 7.74 7.67 2uxiA1 ASN 54 H 0.13 0.01 -0.04 -0.55 8.53 8.08 2uxiA1 ASN 54 HA 0.12 0.22 0.61 -0.75 4.76 4.96 2uxiA1 ASN 54 HB2 0.07 -0.13 0.25 -0.04 2.88 3.02 2uxiA1 ASN 54 HB3 0.09 0.22 -0.06 -0.04 2.79 2.99 2uxiA1 ASN 54 HD21 0.06 0.04 -0.04 -0.04 7.03 7.05 2uxiA1 ASN 54 HD22 0.07 0.15 -0.12 -0.04 7.74 7.81 2uxiA1 LYS 55 H 0.06 0.17 0.19 -0.55 8.42 8.29 2uxiA1 LYS 55 HA 0.06 0.25 0.96 -0.75 4.32 4.84 2uxiA1 LYS 55 HB2 0.04 0.01 0.19 -0.04 1.87 2.07 2uxiA1 LYS 55 HB3 -0.00 0.02 -0.01 -0.04 1.79 1.76 2uxiA1 LYS 55 HG2 0.15 -0.04 0.10 -0.04 1.46 1.64 2uxiA1 LYS 55 HG3 0.10 -0.04 0.03 -0.04 1.46 1.52 2uxiA1 LYS 55 HD2 -0.06 -0.07 0.08 -0.04 1.69 1.60 2uxiA1 LYS 55 HD3 0.02 0.13 0.13 -0.04 1.68 1.91 2uxiA1 LYS 55 HE2 0.07 0.01 0.14 -0.04 2.99 3.17 2uxiA1 LYS 55 HE3 0.03 -0.18 0.10 -0.04 2.99 2.90 2uxiA1 ALA 56 H 0.04 0.11 0.07 -0.55 8.40 8.08 2uxiA1 ALA 56 HA 0.02 0.13 0.27 -0.75 4.34 4.01 2uxiA1 ALA 56 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 2uxiA1 GLU 57 H 0.08 -0.00 -0.44 -0.55 8.60 7.69 2uxiA1 GLU 57 HA 0.10 0.17 0.55 -0.75 4.29 4.36 2uxiA1 GLU 57 HB2 0.17 -0.18 0.04 -0.04 2.09 2.08 2uxiA1 GLU 57 HB3 0.38 0.15 -0.04 -0.04 1.99 2.43 2uxiA1 GLU 57 HG2 0.10 0.09 0.06 -0.04 2.34 2.54 2uxiA1 GLU 57 HG3 0.08 -0.05 0.01 -0.04 2.34 2.35 2uxiA1 LEU 58 H 0.00 0.16 -0.29 -0.55 8.37 7.70 2uxiA1 LEU 58 HA -0.37 0.13 0.43 -0.75 4.35 3.80 2uxiA1 LEU 58 HB2 -0.26 0.06 0.12 -0.04 1.64 1.53 2uxiA1 LEU 58 HB3 -0.05 0.04 0.08 -0.04 1.64 1.67 2uxiA1 LEU 58 HG -0.38 0.02 -0.06 -0.04 1.64 1.18 2uxiA1 LEU 58 HD13 -1.12 -0.02 0.00 -0.04 0.93 -0.25 2uxiA1 LEU 58 HD23 -0.85 0.01 -0.05 -0.04 0.89 -0.05 2uxiA1 VAL 59 H 0.04 0.59 0.11 -0.55 8.24 8.43 2uxiA1 VAL 59 HA 0.10 0.07 0.45 -0.75 4.13 3.99 2uxiA1 VAL 59 HB -0.00 -0.03 0.04 -0.04 2.12 2.09 2uxiA1 VAL 59 HG13 -0.03 0.01 -0.08 -0.04 0.97 0.83 2uxiA1 VAL 59 HG23 -0.15 0.05 0.03 -0.04 0.95 0.83 2uxiA1 GLN 60 H 0.04 0.27 -0.50 -0.55 8.47 7.73 2uxiA1 GLN 60 HA 0.04 0.01 0.38 -0.75 4.36 4.03 2uxiA1 GLN 60 HB2 0.05 0.21 0.20 -0.04 2.15 2.57 2uxiA1 GLN 60 HB3 0.07 0.18 0.07 -0.04 2.02 2.31 2uxiA1 GLN 60 HG2 0.05 -0.01 0.01 -0.04 2.40 2.41 2uxiA1 GLN 60 HG3 0.06 -0.02 -0.19 -0.04 2.39 2.19 2uxiA1 GLN 60 HE21 0.06 0.02 0.02 -0.04 6.97 7.03 2uxiA1 GLN 60 HE22 0.05 -0.09 0.22 -0.04 7.69 7.82 2uxiA1 ALA 61 H 0.05 0.31 -0.39 -0.55 8.40 7.83 2uxiA1 ALA 61 HA 0.06 0.00 0.45 -0.75 4.34 4.10 2uxiA1 ALA 61 HB3 0.13 0.03 0.11 -0.04 1.41 1.64 2uxiA1 LEU 62 H 0.03 0.40 -0.23 -0.55 8.37 8.02 2uxiA1 LEU 62 HA 0.01 0.06 0.66 -0.75 4.35 4.32 2uxiA1 LEU 62 HB2 0.05 0.15 0.15 -0.04 1.64 1.95 2uxiA1 LEU 62 HB3 0.04 -0.04 0.01 -0.04 1.64 1.61 2uxiA1 LEU 62 HG 0.12 0.03 -0.02 -0.04 1.64 1.73 2uxiA1 LEU 62 HD13 0.17 -0.01 -0.05 -0.04 0.93 0.99 2uxiA1 LEU 62 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 2uxiA1 LEU 63 H 0.00 0.45 -0.07 -0.55 8.37 8.20 2uxiA1 LEU 63 HA -0.10 0.03 0.39 -0.75 4.35 3.92 2uxiA1 LEU 63 HB2 0.01 0.12 0.19 -0.04 1.64 1.93 2uxiA1 LEU 63 HB3 -0.01 -0.01 -0.08 -0.04 1.64 1.50 2uxiA1 LEU 63 HG 0.03 -0.01 -0.02 -0.04 1.64 1.61 2uxiA1 LEU 63 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.86 2uxiA1 LEU 63 HD23 0.00 0.03 -0.05 -0.04 0.89 0.83 2uxiA1 ASP 64 H -0.00 0.69 0.05 -0.55 8.40 8.58 2uxiA1 ASP 64 HA 0.08 -0.01 0.37 -0.75 4.63 4.31 2uxiA1 ASP 64 HB2 0.04 0.02 0.12 -0.04 2.71 2.85 2uxiA1 ASP 64 HB3 0.06 -0.02 0.01 -0.04 2.70 2.70 2uxiA1 SER 65 H -0.03 0.32 -0.70 -0.55 8.46 7.50 2uxiA1 SER 65 HA -0.01 -0.03 0.28 -0.75 4.49 3.98 2uxiA1 SER 65 HB2 -0.01 -0.11 0.08 -0.04 3.95 3.87 2uxiA1 SER 65 HB3 -0.01 0.23 0.20 -0.04 3.93 4.31 2uxiA1 LEU 66 H -0.13 0.45 -0.11 -0.55 8.37 8.04 2uxiA1 LEU 66 HA -0.04 -0.03 0.35 -0.75 4.35 3.87 2uxiA1 LEU 66 HB2 -0.27 0.19 0.15 -0.04 1.64 1.67 2uxiA1 LEU 66 HB3 -0.02 -0.05 -0.03 -0.04 1.64 1.49 2uxiA1 LEU 66 HG -0.05 0.18 0.05 -0.04 1.64 1.78 2uxiA1 LEU 66 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 2uxiA1 LEU 66 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 2uxiA1 HIS 67 H -0.32 0.42 -0.21 -0.55 8.41 7.75 2uxiA1 HIS 67 HA 0.11 0.02 0.28 -0.75 4.63 4.28 2uxiA1 HIS 67 HB2 0.03 0.14 0.03 -0.04 3.26 3.43 2uxiA1 HIS 67 HB3 0.05 -0.07 0.01 -0.04 3.20 3.15 2uxiA1 HIS 67 HD2 0.03 -0.02 -0.03 -0.04 6.97 6.90 2uxiA1 HIS 67 HE1 0.06 -0.02 -0.06 -0.04 7.75 7.69 2uxiA1 GLU 68 H 0.01 0.51 -0.47 -0.55 8.60 8.10 2uxiA1 GLU 68 HA 0.05 0.00 0.01 -0.75 4.29 3.60 2uxiA1 GLU 68 HB2 -0.01 0.11 0.13 -0.04 2.09 2.27 2uxiA1 GLU 68 HB3 0.01 -0.06 0.06 -0.04 1.99 1.96 2uxiA1 GLU 68 HG2 0.03 0.29 0.10 -0.04 2.34 2.72 2uxiA1 GLU 68 HG3 0.02 -0.06 0.00 -0.04 2.34 2.27 2uxiA1 THR 69 H -0.19 0.33 -0.04 -0.55 8.28 7.84 2uxiA1 THR 69 HA -0.11 0.04 0.36 -0.75 4.39 3.94 2uxiA1 THR 69 HB -0.66 0.08 0.02 -0.04 4.32 3.72 2uxiA1 THR 69 HG23 -0.12 -0.01 0.08 -0.04 1.22 1.13 2uxiA1 HIS 70 H -0.11 0.35 -0.61 -0.55 8.41 7.50 2uxiA1 HIS 70 HA 0.02 0.09 0.78 -0.75 4.63 4.76 2uxiA1 HIS 70 HB2 0.04 0.18 0.03 -0.04 3.26 3.47 2uxiA1 HIS 70 HB3 0.00 -0.10 0.10 -0.04 3.20 3.16 2uxiA1 HIS 70 HD2 0.04 0.08 -0.07 -0.04 6.97 6.98 2uxiA1 HIS 70 HE1 -0.03 0.02 -0.41 -0.04 7.75 7.29 2uxiA1 ASP 71 H 0.06 0.50 -0.11 -0.55 8.40 8.30 2uxiA1 ASP 71 HA 0.07 0.05 0.32 -0.75 4.63 4.32 2uxiA1 ASP 71 HB2 0.05 0.07 0.14 -0.04 2.71 2.93 2uxiA1 ASP 71 HB3 0.06 -0.03 0.16 -0.04 2.70 2.84 2uxiA1 HIS 72 H 0.16 0.18 -0.15 -0.55 8.41 8.04 2uxiA1 HIS 72 HA 0.01 0.07 0.20 -0.75 4.63 4.15 2uxiA1 HIS 72 HB2 0.01 0.04 0.08 -0.04 3.26 3.35 2uxiA1 HIS 72 HB3 0.02 0.00 0.10 -0.04 3.20 3.28 2uxiA1 HIS 72 HD2 0.01 0.02 -0.02 -0.04 6.97 6.94 2uxiA1 HIS 72 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 2uxiA1 LEU 73 H 0.00 0.15 -0.06 -0.55 8.37 7.92 2uxiA1 LEU 73 HA -0.22 0.02 0.48 -0.75 4.35 3.87 2uxiA1 LEU 73 HB2 -0.00 0.07 0.13 -0.04 1.64 1.79 2uxiA1 LEU 73 HB3 -0.05 0.07 0.03 -0.04 1.64 1.64 2uxiA1 LEU 73 HG -0.11 -0.04 0.05 -0.04 1.64 1.50 2uxiA1 LEU 73 HD13 0.00 0.01 -0.07 -0.04 0.93 0.84 2uxiA1 LEU 73 HD23 -0.09 0.02 0.10 -0.04 0.89 0.88 2uxiA1 ALA 74 H 0.02 0.49 -0.20 -0.55 8.40 8.16 2uxiA1 ALA 74 HA -0.02 0.02 0.41 -0.75 4.34 4.00 2uxiA1 ALA 74 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 2uxiA1 ARG 75 H 0.03 0.59 -0.01 -0.55 8.46 8.52 2uxiA1 ARG 75 HA 0.00 0.12 0.77 -0.75 4.34 4.48 2uxiA1 ARG 75 HB2 0.05 0.10 0.09 -0.04 1.90 2.11 2uxiA1 ARG 75 HB3 0.04 -0.04 0.00 -0.04 1.80 1.77 2uxiA1 ARG 75 HG2 0.01 0.00 -0.06 -0.04 1.67 1.58 2uxiA1 ARG 75 HG3 0.02 -0.02 -0.01 -0.04 1.67 1.62 2uxiA1 ARG 75 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 2uxiA1 ARG 75 HD3 0.01 -0.02 0.02 -0.04 3.22 3.18 2uxiA1 ALA 76 H -0.01 0.55 -0.13 -0.55 8.40 8.26 2uxiA1 ALA 76 HA 0.01 -0.00 0.55 -0.75 4.34 4.14 2uxiA1 ALA 76 HB3 -0.11 0.00 0.14 -0.04 1.41 1.40 2uxiA1 SER 77 H -0.04 0.72 0.06 -0.55 8.46 8.65 2uxiA1 SER 77 HA -0.03 -0.05 0.38 -0.75 4.49 4.05 2uxiA1 SER 77 HB2 -0.03 0.04 0.09 -0.04 3.95 4.02 2uxiA1 SER 77 HB3 -0.04 -0.08 0.03 -0.04 3.93 3.80 2uxiA1 GLU 78 H -0.01 0.11 -0.79 -0.55 8.60 7.36 2uxiA1 GLU 78 HA -0.02 0.08 0.55 -0.75 4.29 4.15 2uxiA1 GLU 78 HB2 -0.01 0.02 0.15 -0.04 2.09 2.21 2uxiA1 GLU 78 HB3 -0.02 -0.10 0.06 -0.04 1.99 1.90 2uxiA1 GLU 78 HG2 -0.03 0.02 0.07 -0.04 2.34 2.36 2uxiA1 GLU 78 HG3 -0.02 0.06 -0.02 -0.04 2.34 2.32 2uxiA1 SER 79 H -0.01 0.50 -0.17 -0.55 8.46 8.23 2uxiA1 SER 79 HA -0.00 -0.04 0.51 -0.75 4.49 4.20 2uxiA1 SER 79 HB2 0.01 0.10 0.19 -0.04 3.95 4.20 2uxiA1 SER 79 HB3 0.00 0.12 0.24 -0.04 3.93 4.25 2uxiA1 GLU 80 H -0.00 0.09 0.24 -0.55 8.60 8.38 2uxiA1 GLU 80 HA -0.01 0.21 0.63 -0.75 4.29 4.38 2uxiA1 GLU 80 HB2 -0.01 0.06 0.15 -0.04 2.09 2.25 2uxiA1 GLU 80 HB3 -0.00 -0.08 0.16 -0.04 1.99 2.02 2uxiA1 GLU 80 HG2 -0.00 0.00 -0.13 -0.04 2.34 2.17 2uxiA1 GLU 80 HG3 -0.00 0.05 0.08 -0.04 2.34 2.43 2uxiA1 ASP 81 H 0.00 -0.01 -0.07 -0.55 8.40 7.78 2uxiA1 ASP 81 HA 0.00 0.24 0.74 -0.75 4.63 4.86 2uxiA1 ASP 81 HB2 0.01 -0.03 0.01 -0.04 2.71 2.65 2uxiA1 ASP 81 HB3 0.00 0.01 0.09 -0.04 2.70 2.76 2uxiA1 GLU 82 H 0.00 0.11 -0.45 -0.55 8.60 7.71 2uxiA1 GLU 82 HA 0.00 -0.08 0.48 -0.75 4.29 3.94 2uxiA1 GLU 82 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.08 2uxiA1 GLU 82 HB3 -0.01 0.40 0.05 -0.04 1.99 2.39 2uxiA1 GLU 82 HG2 -0.02 0.08 -0.39 -0.04 2.34 1.97 2uxiA1 GLU 82 HG3 -0.01 -0.21 -0.62 -0.04 2.34 1.46 2uxiA1 VAL 83 H -0.00 0.07 0.19 -0.55 8.24 7.95 2uxiA1 VAL 83 HA -0.00 0.18 0.33 -0.75 4.13 3.88 2uxiA1 VAL 83 HB -0.00 -0.07 0.06 -0.04 2.12 2.07 2uxiA1 VAL 83 HG13 -0.00 0.01 0.08 -0.04 0.97 1.01 2uxiA1 VAL 83 HG23 0.00 0.01 0.10 -0.04 0.95 1.02 2uxiA1 ASP 84 H -0.01 -0.02 -0.45 -0.55 8.40 7.38 2uxiA1 ASP 84 HA -0.01 0.27 0.80 -0.75 4.63 4.95 2uxiA1 ASP 84 HB2 -0.01 0.08 -0.10 -0.04 2.71 2.64 2uxiA1 ASP 84 HB3 -0.01 -0.05 0.13 -0.04 2.70 2.73 2uxiA1 PRO 85 HA -0.02 0.03 0.22 -0.51 4.44 4.17 2uxiA1 PRO 85 HB2 -0.01 0.12 0.01 -0.04 2.28 2.35 2uxiA1 PRO 85 HB3 -0.01 0.22 0.02 -0.04 2.02 2.21 2uxiA1 PRO 85 HG2 -0.01 -0.11 -0.21 -0.04 2.03 1.67 2uxiA1 PRO 85 HG3 -0.01 0.33 -0.28 -0.04 2.03 2.02 2uxiA1 PRO 85 HD2 -0.01 0.04 0.10 -0.04 3.68 3.77 2uxiA1 PRO 85 HD3 -0.01 0.38 -0.23 -0.04 3.65 3.75 2uxiA1 LEU 86 H -0.01 0.19 -0.20 -0.55 8.37 7.80 2uxiA1 LEU 86 HA -0.01 0.16 0.65 -0.75 4.35 4.40 2uxiA1 LEU 86 HB2 -0.01 0.05 0.01 -0.04 1.64 1.66 2uxiA1 LEU 86 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.58 2uxiA1 LEU 86 HG -0.00 -0.08 -0.04 -0.04 1.64 1.47 2uxiA1 LEU 86 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 2uxiA1 LEU 86 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.78 2uxiA1 GLY 87 H -0.01 0.20 -0.42 -0.55 8.43 7.65 2uxiA1 GLY 87 HA2 -0.01 0.08 0.42 -0.51 4.01 3.99 2uxiA1 GLY 87 HA3 -0.01 0.09 0.28 -0.51 4.01 3.86 2uxiA1 CYS 88 H -0.03 0.46 -0.10 -0.55 8.50 8.28 2uxiA1 CYS 88 HA -0.05 0.00 0.40 -0.75 4.58 4.18 2uxiA1 CYS 88 HB2 -0.04 0.15 0.10 -0.04 2.97 3.14 2uxiA1 CYS 88 HB3 -0.07 0.04 0.16 -0.04 2.97 3.07 2uxiA1 MET 89 H -0.02 0.21 -0.64 -0.55 8.47 7.48 2uxiA1 MET 89 HA -0.04 0.03 0.23 -0.75 4.52 3.99 2uxiA1 MET 89 HB2 -0.02 0.17 0.10 -0.04 2.15 2.36 2uxiA1 MET 89 HB3 -0.01 0.10 0.09 -0.04 2.03 2.16 2uxiA1 MET 89 HG2 -0.00 -0.01 -0.14 -0.04 2.63 2.43 2uxiA1 MET 89 HG3 -0.02 -0.07 0.02 -0.04 2.56 2.45 2uxiA1 MET 89 HE3 0.00 0.01 -0.06 -0.04 2.10 2.01 2uxiA1 ARG 90 H -0.01 0.49 -0.15 -0.55 8.46 8.23 2uxiA1 ARG 90 HA 0.01 0.02 0.48 -0.75 4.34 4.10 2uxiA1 ARG 90 HB2 0.00 0.13 0.15 -0.04 1.90 2.14 2uxiA1 ARG 90 HB3 -0.00 0.11 0.12 -0.04 1.80 1.98 2uxiA1 ARG 90 HG2 0.02 -0.04 -0.13 -0.04 1.67 1.47 2uxiA1 ARG 90 HG3 0.03 -0.05 0.04 -0.04 1.67 1.65 2uxiA1 ARG 90 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 2uxiA1 ARG 90 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 2uxiA1 LYS 91 H -0.02 0.43 -0.26 -0.55 8.42 8.02 2uxiA1 LYS 91 HA -0.01 0.03 0.36 -0.75 4.32 3.95 2uxiA1 LYS 91 HB2 -0.03 0.11 0.17 -0.04 1.87 2.08 2uxiA1 LYS 91 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.67 2uxiA1 LYS 91 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 2uxiA1 LYS 91 HG3 -0.01 0.05 0.01 -0.04 1.46 1.48 2uxiA1 LYS 91 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.63 2uxiA1 LYS 91 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.59 2uxiA1 LYS 91 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.89 2uxiA1 LYS 91 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2uxiA1 LEU 92 H -0.05 0.79 0.06 -0.55 8.37 8.63 2uxiA1 LEU 92 HA -0.07 -0.05 0.43 -0.75 4.35 3.91 2uxiA1 LEU 92 HB2 -0.06 0.03 0.03 -0.04 1.64 1.60 2uxiA1 LEU 92 HB3 -0.08 0.12 0.10 -0.04 1.64 1.74 2uxiA1 LEU 92 HG -0.19 -0.10 0.03 -0.04 1.64 1.34 2uxiA1 LEU 92 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 2uxiA1 LEU 92 HD23 -0.18 0.01 -0.32 -0.04 0.89 0.37 2uxiA1 LEU 93 H -0.10 0.61 -0.26 -0.55 8.37 8.08 2uxiA1 LEU 93 HA -0.38 -0.02 0.45 -0.75 4.35 3.64 2uxiA1 LEU 93 HB2 -0.04 0.18 0.17 -0.04 1.64 1.91 2uxiA1 LEU 93 HB3 -0.10 -0.06 0.02 -0.04 1.64 1.46 2uxiA1 LEU 93 HG -0.08 0.06 0.04 -0.04 1.64 1.61 2uxiA1 LEU 93 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.96 2uxiA1 LEU 93 HD23 -0.21 -0.02 0.00 -0.04 0.89 0.62 2uxiA1 LEU 94 H -0.04 0.45 -0.19 -0.55 8.37 8.04 2uxiA1 LEU 94 HA 0.10 0.00 0.47 -0.75 4.35 4.17 2uxiA1 LEU 94 HB2 0.01 0.17 0.30 -0.04 1.64 2.07 2uxiA1 LEU 94 HB3 0.02 -0.06 -0.02 -0.04 1.64 1.55 2uxiA1 LEU 94 HG 0.03 -0.04 0.00 -0.04 1.64 1.60 2uxiA1 LEU 94 HD13 0.09 -0.02 -0.05 -0.04 0.93 0.91 2uxiA1 LEU 94 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 2uxiA1 GLN 95 H -0.05 0.66 -0.01 -0.55 8.47 8.53 2uxiA1 GLN 95 HA 0.04 -0.02 0.39 -0.75 4.36 4.01 2uxiA1 GLN 95 HB2 0.03 0.01 0.08 -0.04 2.15 2.23 2uxiA1 GLN 95 HB3 0.00 0.14 0.15 -0.04 2.02 2.26 2uxiA1 GLN 95 HG2 0.35 -0.01 -0.14 -0.04 2.40 2.55 2uxiA1 GLN 95 HG3 0.10 -0.06 0.03 -0.04 2.39 2.42 2uxiA1 GLN 95 HE21 0.06 -0.03 0.03 -0.04 6.97 6.99 2uxiA1 GLN 95 HE22 0.05 -0.03 0.01 -0.04 7.69 7.68 2uxiA1 VAL 96 H -0.29 0.65 -0.08 -0.55 8.24 7.97 2uxiA1 VAL 96 HA -0.21 -0.01 0.28 -0.75 4.13 3.44 2uxiA1 VAL 96 HB -0.60 0.13 0.18 -0.04 2.12 1.78 2uxiA1 VAL 96 HG13 -0.37 -0.01 -0.16 -0.04 0.97 0.39 2uxiA1 VAL 96 HG23 -0.64 0.03 -0.01 -0.04 0.95 0.29 2uxiA1 PHE 97 H -0.32 0.56 -0.17 -0.55 8.34 7.86 2uxiA1 PHE 97 HA -0.19 0.02 0.33 -0.75 4.62 4.03 2uxiA1 PHE 97 HB2 -0.08 0.10 0.14 -0.04 3.15 3.27 2uxiA1 PHE 97 HB3 -0.19 -0.06 -0.01 -0.04 3.06 2.76 2uxiA1 PHE 97 HD2 -0.10 -0.01 -0.03 -0.04 7.28 7.10 2uxiA1 PHE 97 HE2 -0.04 -0.03 -0.07 -0.04 7.38 7.20 2uxiA1 PHE 97 HZ -0.06 -0.01 -0.04 -0.04 7.32 7.17 2uxiA1 ASN 98 H 0.05 0.69 -0.11 -0.55 8.53 8.62 2uxiA1 ASN 98 HA -0.01 -0.03 0.38 -0.75 4.76 4.35 2uxiA1 ASN 98 HB2 0.03 0.08 0.24 -0.04 2.88 3.19 2uxiA1 ASN 98 HB3 0.02 -0.08 0.00 -0.04 2.79 2.69 2uxiA1 ASN 98 HD21 0.04 -0.10 -0.03 -0.04 7.03 6.91 2uxiA1 ASN 98 HD22 0.04 0.01 -0.37 -0.04 7.74 7.38 2uxiA1 GLU 99 H 0.04 0.98 -0.00 -0.55 8.60 9.07 2uxiA1 GLU 99 HA 0.02 -0.10 0.50 -0.75 4.29 3.96 2uxiA1 GLU 99 HB2 0.08 -0.04 0.10 -0.04 2.09 2.19 2uxiA1 GLU 99 HB3 0.12 0.18 0.09 -0.04 1.99 2.34 2uxiA1 GLU 99 HG2 0.04 0.02 -0.18 -0.04 2.34 2.18 2uxiA1 GLU 99 HG3 0.01 -0.13 0.13 -0.04 2.34 2.31 2uxiA1 LEU 100 H -0.03 0.43 -0.39 -0.55 8.37 7.84 2uxiA1 LEU 100 HA -0.00 -0.03 0.36 -0.75 4.35 3.92 2uxiA1 LEU 100 HB2 -0.06 0.17 0.20 -0.04 1.64 1.91 2uxiA1 LEU 100 HB3 -0.39 0.00 -0.00 -0.04 1.64 1.21 2uxiA1 LEU 100 HG 0.01 -0.02 -0.04 -0.04 1.64 1.55 2uxiA1 LEU 100 HD13 -0.12 -0.02 -0.02 -0.04 0.93 0.73 2uxiA1 LEU 100 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.88 2uxiA1 VAL 101 H -0.22 0.47 -0.05 -0.55 8.24 7.89 2uxiA1 VAL 101 HA -0.18 0.07 0.36 -0.75 4.13 3.62 2uxiA1 VAL 101 HB -0.10 0.05 0.03 -0.04 2.12 2.06 2uxiA1 VAL 101 HG13 0.08 -0.03 0.03 -0.04 0.97 1.01 2uxiA1 VAL 101 HG23 -0.59 0.03 -0.00 -0.04 0.95 0.35 2uxiA1 LEU 102 H -0.02 0.25 -0.33 -0.55 8.37 7.72 2uxiA1 LEU 102 HA 0.02 0.11 0.49 -0.75 4.35 4.22 2uxiA1 LEU 102 HB2 0.01 -0.03 0.12 -0.04 1.64 1.69 2uxiA1 LEU 102 HB3 0.01 -0.07 -0.01 -0.04 1.64 1.52 2uxiA1 LEU 102 HG -0.01 0.22 0.07 -0.04 1.64 1.88 2uxiA1 LEU 102 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 2uxiA1 LEU 102 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 2uxiA1 ASP 103 H 0.01 0.37 0.07 -0.55 8.40 8.30 2uxiA1 ASP 103 HA 0.01 0.03 0.55 -0.75 4.63 4.46 2uxiA1 ASP 103 HB2 0.00 0.01 0.18 -0.04 2.71 2.87 2uxiA1 ASP 103 HB3 0.01 0.27 0.32 -0.04 2.70 3.26 2uxiA1 ALA 104 H 0.01 0.32 0.29 -0.55 8.40 8.48 2uxiA1 ALA 104 HA 0.03 0.13 0.40 -0.75 4.34 4.15 2uxiA1 ALA 104 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 2uxiA1 ARG 105 H -0.01 0.05 -0.26 -0.55 8.46 7.69 2uxiA1 ARG 105 HA -0.03 0.07 0.38 -0.75 4.34 4.01 2uxiA1 ARG 105 HB2 -0.02 0.02 0.08 -0.04 1.90 1.94 2uxiA1 ARG 105 HB3 -0.01 -0.04 0.07 -0.04 1.80 1.78 2uxiA1 ARG 105 HG2 -0.01 0.02 -0.06 -0.04 1.67 1.58 2uxiA1 ARG 105 HG3 -0.01 -0.01 -0.17 -0.04 1.67 1.44 2uxiA1 ARG 105 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 2uxiA1 ARG 105 HD3 -0.03 0.00 0.02 -0.04 3.22 3.17 2uxiA1 THR 106 H 0.01 0.12 -0.08 -0.55 8.28 7.78 2uxiA1 THR 106 HA 0.03 -0.02 0.51 -0.75 4.39 4.15 2uxiA1 THR 106 HB 0.04 0.32 0.09 -0.04 4.32 4.73 2uxiA1 THR 106 HG23 0.06 -0.02 -0.09 -0.04 1.22 1.13 2uxiA1 ARG 107 H 0.07 0.53 -0.11 -0.55 8.46 8.39 2uxiA1 ARG 107 HA 0.17 0.02 0.40 -0.75 4.34 4.18 2uxiA1 ARG 107 HB2 0.18 0.29 0.08 -0.04 1.90 2.40 2uxiA1 ARG 107 HB3 0.11 0.02 0.05 -0.04 1.80 1.94 2uxiA1 ARG 107 HG2 0.25 -0.09 0.02 -0.04 1.67 1.81 2uxiA1 ARG 107 HG3 0.65 0.03 -0.01 -0.04 1.67 2.31 2uxiA1 ARG 107 HD2 0.10 -0.04 -0.07 -0.04 3.22 3.17 2uxiA1 ARG 107 HD3 0.08 0.01 -0.02 -0.04 3.22 3.24 2uxiA1 ARG 108 H 0.03 0.41 -0.28 -0.55 8.46 8.07 2uxiA1 ARG 108 HA 0.17 0.08 0.51 -0.75 4.34 4.34 2uxiA1 ARG 108 HB2 -0.05 0.18 0.21 -0.04 1.90 2.20 2uxiA1 ARG 108 HB3 -0.03 -0.07 -0.11 -0.04 1.80 1.55 2uxiA1 ARG 108 HG2 -0.72 -0.01 0.02 -0.04 1.67 0.91 2uxiA1 ARG 108 HG3 -0.24 0.14 0.03 -0.04 1.67 1.57 2uxiA1 ARG 108 HD2 -0.19 -0.05 -0.08 -0.04 3.22 2.85 2uxiA1 ARG 108 HD3 -0.64 0.01 -0.07 -0.04 3.22 2.47 2uxiA1 ILE 109 H 0.06 0.54 0.05 -0.55 8.25 8.35 2uxiA1 ILE 109 HA 0.11 0.01 0.49 -0.75 4.18 4.03 2uxiA1 ILE 109 HB 0.04 0.09 0.14 -0.04 1.89 2.12 2uxiA1 ILE 109 HG12 0.05 -0.07 0.03 -0.04 1.49 1.46 2uxiA1 ILE 109 HG13 0.03 0.05 0.08 -0.04 1.21 1.33 2uxiA1 ILE 109 HG23 0.04 0.01 -0.20 -0.04 0.93 0.74 2uxiA1 ILE 109 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 2uxiA1 ASN 110 H 0.09 0.56 -0.27 -0.55 8.53 8.36 2uxiA1 ASN 110 HA 0.15 -0.03 0.36 -0.75 4.76 4.49 2uxiA1 ASN 110 HB2 0.11 0.19 0.13 -0.04 2.88 3.27 2uxiA1 ASN 110 HB3 0.10 -0.03 -0.03 -0.04 2.79 2.78 2uxiA1 ASN 110 HD21 0.08 -0.08 -0.03 -0.04 7.03 6.95 2uxiA1 ASN 110 HD22 0.08 0.46 0.09 -0.04 7.74 8.32 2uxiA1 GLU 111 H 0.14 0.31 -0.38 -0.55 8.60 8.12 2uxiA1 GLU 111 HA -0.01 0.01 0.43 -0.75 4.29 3.96 2uxiA1 GLU 111 HB2 0.17 0.10 0.15 -0.04 2.09 2.47 2uxiA1 GLU 111 HB3 0.31 0.07 0.26 -0.04 1.99 2.59 2uxiA1 GLU 111 HG2 0.05 0.02 -0.01 -0.04 2.34 2.36 2uxiA1 GLU 111 HG3 0.02 -0.05 -0.26 -0.04 2.34 2.02 2uxiA1 ILE 112 H 0.17 0.76 0.01 -0.55 8.25 8.64 2uxiA1 ILE 112 HA 0.05 0.02 0.43 -0.75 4.18 3.93 2uxiA1 ILE 112 HB 0.12 0.16 0.21 -0.04 1.89 2.35 2uxiA1 ILE 112 HG12 0.25 -0.07 -0.17 -0.04 1.49 1.45 2uxiA1 ILE 112 HG13 0.27 0.13 0.02 -0.04 1.21 1.59 2uxiA1 ILE 112 HG23 0.07 -0.03 -0.21 -0.04 0.93 0.72 2uxiA1 ILE 112 HD13 0.24 0.00 -0.03 -0.04 0.88 1.06 2uxiA1 LEU 113 H 0.06 0.67 -0.23 -0.55 8.37 8.32 2uxiA1 LEU 113 HA -0.05 -0.03 0.19 -0.75 4.35 3.70 2uxiA1 LEU 113 HB2 0.03 0.15 0.11 -0.04 1.64 1.89 2uxiA1 LEU 113 HB3 -0.11 -0.01 -0.10 -0.04 1.64 1.38 2uxiA1 LEU 113 HG -0.01 -0.06 -0.03 -0.04 1.64 1.49 2uxiA1 LEU 113 HD13 0.02 0.00 -0.10 -0.04 0.93 0.81 2uxiA1 LEU 113 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2uxiA1 HIS 114 H 0.06 0.57 -0.12 -0.55 8.41 8.38 2uxiA1 HIS 114 HA -0.09 0.07 0.67 -0.75 4.63 4.52 2uxiA1 HIS 114 HB2 -0.42 0.12 0.13 -0.04 3.26 3.06 2uxiA1 HIS 114 HB3 -0.44 -0.05 -0.02 -0.04 3.20 2.65 2uxiA1 HIS 114 HD2 -0.05 0.12 0.06 -0.04 6.97 7.05 2uxiA1 HIS 114 HE1 -0.05 -0.01 0.02 -0.04 7.75 7.67 2uxiA1 HIS 115 H 0.03 0.80 0.08 -0.55 8.41 8.77 2uxiA1 HIS 115 HA -0.04 0.20 0.95 -0.75 4.63 5.00 2uxiA1 HIS 115 HB2 -0.03 0.13 0.12 -0.04 3.26 3.43 2uxiA1 HIS 115 HB3 -0.06 -0.05 0.06 -0.04 3.20 3.11 2uxiA1 HIS 115 HD2 -0.06 0.03 -0.07 -0.04 6.97 6.83 2uxiA1 HIS 115 HE1 -0.03 -0.03 -0.05 -0.04 7.75 7.60 2uxiA1 LYS 116 H -0.00 0.51 0.07 -0.55 8.42 8.44 2uxiA1 LYS 116 HA -0.05 0.19 0.96 -0.75 4.32 4.66 2uxiA1 LYS 116 HB2 -0.01 -0.02 0.20 -0.04 1.87 2.00 2uxiA1 LYS 116 HB3 -0.04 -0.19 0.30 -0.04 1.79 1.82 2uxiA1 LYS 116 HG2 -0.08 0.02 -0.05 -0.04 1.46 1.31 2uxiA1 LYS 116 HG3 -0.03 -0.02 -0.43 -0.04 1.46 0.93 2uxiA1 LYS 116 HD2 -0.05 -0.10 -0.33 -0.04 1.69 1.16 2uxiA1 LYS 116 HD3 -0.11 0.10 -0.02 -0.04 1.68 1.62 2uxiA1 LYS 116 HE2 -0.22 -0.06 -0.10 -0.04 2.99 2.57 2uxiA1 LYS 116 HE3 -0.79 0.04 0.04 -0.04 2.99 2.23 2uxiA1 CYS 117 H -0.13 0.25 -0.35 -0.55 8.50 7.72 2uxiA1 CYS 117 HA -0.18 -0.05 1.01 -0.75 4.58 4.61 2uxiA1 CYS 117 HB2 -0.16 0.09 -0.32 -0.04 2.97 2.54 2uxiA1 CYS 117 HB3 -0.19 0.18 0.08 -0.04 2.97 3.00 2uxiA1 GLU 118 H -0.15 0.04 0.02 -0.55 8.60 7.96 2uxiA1 GLU 118 HA -0.28 0.10 0.25 -0.75 4.29 3.61 2uxiA1 GLU 118 HB2 -0.06 -0.08 0.01 -0.04 2.09 1.92 2uxiA1 GLU 118 HB3 -0.06 0.05 -0.05 -0.04 1.99 1.89 2uxiA1 GLU 118 HG2 -0.10 0.09 -0.02 -0.04 2.34 2.27 2uxiA1 GLU 118 HG3 -0.09 -0.06 0.02 -0.04 2.34 2.17 2uxiA1 PHE 119 H -0.15 0.21 0.17 -0.55 8.34 8.01 2uxiA1 PHE 119 HA -0.03 0.11 0.90 -0.75 4.62 4.85 2uxiA1 PHE 119 HB2 -0.01 0.02 0.18 -0.04 3.15 3.30 2uxiA1 PHE 119 HB3 -0.01 -0.04 0.04 -0.04 3.06 3.00 2uxiA1 PHE 119 HD2 -0.02 -0.01 -0.01 -0.04 7.28 7.20 2uxiA1 PHE 119 HE2 -0.03 0.00 -0.11 -0.04 7.38 7.21 2uxiA1 PHE 119 HZ -0.03 0.02 -0.01 -0.04 7.32 7.26 2uxiA1 THR 120 H 0.12 0.24 0.15 -0.55 8.28 8.24 2uxiA1 THR 120 HA 0.05 0.26 0.80 -0.75 4.39 4.75 2uxiA1 THR 120 HB 0.03 0.06 0.04 -0.04 4.32 4.41 2uxiA1 THR 120 HG23 0.02 0.04 -0.19 -0.04 1.22 1.05 2uxiA1 ASP 121 H 0.03 0.26 0.06 -0.55 8.40 8.20 2uxiA1 ASP 121 HA 0.01 0.11 0.70 -0.75 4.63 4.69 2uxiA1 ASP 121 HB2 0.00 0.03 0.18 -0.04 2.71 2.88 2uxiA1 ASP 121 HB3 0.01 0.03 0.08 -0.04 2.70 2.78 2uxiA1 ASP 122 H 0.02 0.20 -0.91 -0.55 8.40 7.17 2uxiA1 ASP 122 HA 0.01 0.18 0.63 -0.75 4.63 4.70 2uxiA1 ASP 122 HB2 0.01 0.08 -0.20 -0.04 2.71 2.56 2uxiA1 ASP 122 HB3 0.02 -0.12 -0.12 -0.04 2.70 2.44 2uxiA1 MET 123 H 0.03 0.13 0.05 -0.55 8.47 8.13 2uxiA1 MET 123 HA 0.02 0.12 0.73 -0.75 4.52 4.64 2uxiA1 MET 123 HB2 0.05 -0.04 0.28 -0.04 2.15 2.39 2uxiA1 MET 123 HB3 0.04 -0.04 0.23 -0.04 2.03 2.22 2uxiA1 MET 123 HG2 0.02 -0.00 -0.08 -0.04 2.63 2.52 2uxiA1 MET 123 HG3 0.01 0.11 0.06 -0.04 2.56 2.69 2uxiA1 MET 123 HE3 0.02 -0.05 0.07 -0.04 2.10 2.10 2uxiA1 CYS 124 H 0.01 0.26 -0.18 -0.55 8.50 8.04 2uxiA1 CYS 124 HA -0.03 0.15 0.45 -0.75 4.58 4.40 2uxiA1 CYS 124 HB2 -0.00 0.07 -0.03 -0.04 2.97 2.97 2uxiA1 CYS 124 HB3 -0.01 0.02 0.01 -0.04 2.97 2.95 2uxiA1 GLU 125 H 0.00 0.12 -0.03 -0.55 8.60 8.14 2uxiA1 GLU 125 HA -0.02 0.10 0.36 -0.75 4.29 3.97 2uxiA1 GLU 125 HB2 0.01 0.00 0.12 -0.04 2.09 2.18 2uxiA1 GLU 125 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.90 2uxiA1 GLU 125 HG2 0.01 0.03 0.01 -0.04 2.34 2.36 2uxiA1 GLU 125 HG3 0.00 0.05 0.04 -0.04 2.34 2.40 2uxiA1 ILE 126 H 0.01 0.15 -0.61 -0.55 8.25 7.25 2uxiA1 ILE 126 HA 0.03 0.06 0.45 -0.75 4.18 3.98 2uxiA1 ILE 126 HB 0.17 0.13 0.16 -0.04 1.89 2.30 2uxiA1 ILE 126 HG12 0.01 -0.01 -0.05 -0.04 1.49 1.40 2uxiA1 ILE 126 HG13 0.03 -0.22 -0.04 -0.04 1.21 0.93 2uxiA1 ILE 126 HG23 0.29 0.04 -0.15 -0.04 0.93 1.06 2uxiA1 ILE 126 HD13 -0.01 0.03 0.01 -0.04 0.88 0.87 2uxiA1 ARG 127 H -0.11 0.23 0.06 -0.55 8.46 8.09 2uxiA1 ARG 127 HA -1.01 0.10 0.55 -0.75 4.34 3.22 2uxiA1 ARG 127 HB2 -0.60 -0.00 0.15 -0.04 1.90 1.40 2uxiA1 ARG 127 HB3 -0.25 0.04 0.18 -0.04 1.80 1.73 2uxiA1 ARG 127 HG2 -0.31 -0.01 -0.23 -0.04 1.67 1.08 2uxiA1 ARG 127 HG3 -0.73 0.02 0.03 -0.04 1.67 0.95 2uxiA1 ARG 127 HD2 -0.17 -0.03 -0.03 -0.04 3.22 2.95 2uxiA1 ARG 127 HD3 -0.15 0.01 -0.05 -0.04 3.22 2.98 2uxiA1 GLN 128 H -0.12 0.69 0.01 -0.55 8.47 8.51 2uxiA1 GLN 128 HA -0.10 0.02 0.33 -0.75 4.36 3.86 2uxiA1 GLN 128 HB2 -0.04 -0.01 0.04 -0.04 2.15 2.09 2uxiA1 GLN 128 HB3 -0.04 0.01 0.02 -0.04 2.02 1.96 2uxiA1 GLN 128 HG2 -0.06 -0.02 0.00 -0.04 2.40 2.28 2uxiA1 GLN 128 HG3 -0.06 0.52 -0.02 -0.04 2.39 2.79 2uxiA1 GLN 128 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.87 2uxiA1 GLN 128 HE22 -0.03 0.03 -0.03 -0.04 7.69 7.61 2uxiA1 GLN 129 H -0.05 0.42 -0.35 -0.55 8.47 7.95 2uxiA1 GLN 129 HA -0.01 0.00 0.42 -0.75 4.36 4.02 2uxiA1 GLN 129 HB2 -0.00 0.29 0.27 -0.04 2.15 2.66 2uxiA1 GLN 129 HB3 0.02 -0.00 0.02 -0.04 2.02 2.02 2uxiA1 GLN 129 HG2 0.02 0.01 0.07 -0.04 2.40 2.47 2uxiA1 GLN 129 HG3 0.02 -0.03 0.06 -0.04 2.39 2.40 2uxiA1 GLN 129 HE21 0.01 -0.08 -0.00 -0.04 6.97 6.85 2uxiA1 GLN 129 HE22 0.02 -0.02 0.01 -0.04 7.69 7.65 2uxiA1 ARG 130 H -0.05 0.56 0.00 -0.55 8.46 8.42 2uxiA1 ARG 130 HA 0.03 -0.01 0.42 -0.75 4.34 4.02 2uxiA1 ARG 130 HB2 0.04 0.10 0.19 -0.04 1.90 2.19 2uxiA1 ARG 130 HB3 -0.21 0.09 0.20 -0.04 1.80 1.84 2uxiA1 ARG 130 HG2 0.31 0.03 0.01 -0.04 1.67 1.98 2uxiA1 ARG 130 HG3 0.07 -0.05 -0.10 -0.04 1.67 1.54 2uxiA1 ARG 130 HD2 0.08 -0.09 0.07 -0.04 3.22 3.24 2uxiA1 ARG 130 HD3 0.13 0.01 0.04 -0.04 3.22 3.36 2uxiA1 GLN 131 H -0.12 0.65 -0.18 -0.55 8.47 8.28 2uxiA1 GLN 131 HA -0.06 0.00 0.30 -0.75 4.36 3.85 2uxiA1 GLN 131 HB2 -0.08 0.12 0.10 -0.04 2.15 2.26 2uxiA1 GLN 131 HB3 -0.07 -0.05 0.02 -0.04 2.02 1.88 2uxiA1 GLN 131 HG2 -0.12 -0.03 -0.01 -0.04 2.40 2.19 2uxiA1 GLN 131 HG3 -0.18 0.27 -0.09 -0.04 2.39 2.34 2uxiA1 GLN 131 HE21 -0.07 -0.01 -0.04 -0.04 6.97 6.81 2uxiA1 GLN 131 HE22 -0.09 0.01 -0.03 -0.04 7.69 7.54 2uxiA1 SER 132 H -0.04 0.46 -0.23 -0.55 8.46 8.11 2uxiA1 SER 132 HA -0.03 -0.01 0.35 -0.75 4.49 4.04 2uxiA1 SER 132 HB2 -0.02 0.20 0.22 -0.04 3.95 4.31 2uxiA1 SER 132 HB3 -0.01 -0.00 0.03 -0.04 3.93 3.91 2uxiA1 ALA 133 H 0.01 0.78 0.01 -0.55 8.40 8.65 2uxiA1 ALA 133 HA 0.02 -0.02 0.42 -0.75 4.34 4.00 2uxiA1 ALA 133 HB3 0.09 0.03 0.09 -0.04 1.41 1.58 2uxiA1 VAL 134 H -0.03 0.48 -0.31 -0.55 8.24 7.84 2uxiA1 VAL 134 HA -0.12 -0.00 0.18 -0.75 4.13 3.44 2uxiA1 VAL 134 HB -0.09 0.09 0.14 -0.04 2.12 2.22 2uxiA1 VAL 134 HG13 -0.41 -0.02 -0.04 -0.04 0.97 0.46 2uxiA1 VAL 134 HG23 0.07 0.10 0.03 -0.04 0.95 1.11 2uxiA1 LEU 135 H -0.07 0.55 -0.01 -0.55 8.37 8.29 2uxiA1 LEU 135 HA -0.05 -0.02 0.45 -0.75 4.35 3.98 2uxiA1 LEU 135 HB2 -0.04 0.13 0.18 -0.04 1.64 1.87 2uxiA1 LEU 135 HB3 -0.03 -0.05 0.04 -0.04 1.64 1.56 2uxiA1 LEU 135 HG -0.08 0.07 0.09 -0.04 1.64 1.67 2uxiA1 LEU 135 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.74 2uxiA1 LEU 135 HD23 -0.09 -0.02 0.02 -0.04 0.89 0.76 2uxiA1 ASP 136 H -0.04 0.60 -0.19 -0.55 8.40 8.22 2uxiA1 ASP 136 HA -0.03 -0.00 0.52 -0.75 4.63 4.36 2uxiA1 ASP 136 HB2 -0.05 0.17 0.23 -0.04 2.71 3.01 2uxiA1 ASP 136 HB3 -0.07 -0.06 -0.00 -0.04 2.70 2.53 2uxiA1 CYS 137 H -0.07 0.72 0.09 -0.55 8.50 8.69 2uxiA1 CYS 137 HA -0.07 -0.03 0.37 -0.75 4.58 4.10 2uxiA1 CYS 137 HB2 -0.03 0.02 0.11 -0.04 2.97 3.03 2uxiA1 CYS 137 HB3 -0.14 0.10 0.14 -0.04 2.97 3.03 2uxiA1 HIS 138 H -0.07 0.88 -0.17 -0.55 8.41 8.51 2uxiA1 HIS 138 HA -0.15 -0.05 0.44 -0.75 4.63 4.12 2uxiA1 HIS 138 HB2 -0.27 0.00 0.05 -0.04 3.26 3.01 2uxiA1 HIS 138 HB3 -0.14 0.12 0.21 -0.04 3.20 3.35 2uxiA1 HIS 138 HD2 -0.09 -0.01 -0.08 -0.04 6.97 6.74 2uxiA1 HIS 138 HE1 -0.03 -0.05 -0.03 -0.04 7.75 7.60 2uxiA1 LYS 139 H -0.02 0.63 -0.09 -0.55 8.42 8.39 2uxiA1 LYS 139 HA -0.11 -0.07 0.37 -0.75 4.32 3.76 2uxiA1 LYS 139 HB2 -0.02 0.22 0.29 -0.04 1.87 2.32 2uxiA1 LYS 139 HB3 -0.04 0.00 0.09 -0.04 1.79 1.80 2uxiA1 LYS 139 HG2 -0.01 -0.06 0.08 -0.04 1.46 1.43 2uxiA1 LYS 139 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 2uxiA1 LYS 139 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 2uxiA1 LYS 139 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.60 2uxiA1 LYS 139 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.94 2uxiA1 LYS 139 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 2uxiA1 GLY 140 H -0.08 0.47 -0.21 -0.55 8.43 8.07 2uxiA1 GLY 140 HA2 -0.05 0.02 0.53 -0.51 4.01 3.99 2uxiA1 GLY 140 HA3 -0.06 0.04 0.29 -0.51 4.01 3.77 2uxiA1 ILE 141 H -0.09 0.52 0.06 -0.55 8.25 8.19 2uxiA1 ILE 141 HA -0.03 0.02 0.42 -0.75 4.18 3.83 2uxiA1 ILE 141 HB -0.08 0.03 0.12 -0.04 1.89 1.92 2uxiA1 ILE 141 HG12 0.02 -0.06 0.04 -0.04 1.49 1.45 2uxiA1 ILE 141 HG13 -0.03 0.33 0.18 -0.04 1.21 1.65 2uxiA1 ILE 141 HG23 0.02 -0.01 0.00 -0.04 0.93 0.90 2uxiA1 ILE 141 HD13 0.13 -0.02 -0.02 -0.04 0.88 0.93 2uxiA1 THR 142 H -0.22 0.57 -0.14 -0.55 8.28 7.94 2uxiA1 THR 142 HA -0.09 -0.00 0.43 -0.75 4.39 3.97 2uxiA1 THR 142 HB -0.18 0.11 0.09 -0.04 4.32 4.30 2uxiA1 THR 142 HG23 -0.07 -0.04 -0.15 -0.04 1.22 0.92 2uxiA1 LEU 143 H -0.08 0.46 -0.08 -0.55 8.37 8.12 2uxiA1 LEU 143 HA -0.04 -0.05 0.33 -0.75 4.35 3.85 2uxiA1 LEU 143 HB2 -0.04 0.09 0.21 -0.04 1.64 1.86 2uxiA1 LEU 143 HB3 -0.03 0.05 0.07 -0.04 1.64 1.70 2uxiA1 LEU 143 HG -0.05 0.27 0.20 -0.04 1.64 2.02 2uxiA1 LEU 143 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.86 2uxiA1 LEU 143 HD23 -0.03 -0.04 0.05 -0.04 0.89 0.83 2uxiA1 ALA 144 H -0.04 0.50 -0.19 -0.55 8.40 8.13 2uxiA1 ALA 144 HA -0.02 0.23 0.50 -0.75 4.34 4.30 2uxiA1 ALA 144 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.34 2uxiA1 LEU 145 H -0.03 0.83 0.04 -0.55 8.37 8.67 2uxiA1 LEU 145 HA -0.01 -0.04 0.41 -0.75 4.35 3.95 2uxiA1 LEU 145 HB2 -0.03 0.06 0.22 -0.04 1.64 1.85 2uxiA1 LEU 145 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.56 2uxiA1 LEU 145 HG -0.01 0.22 0.02 -0.04 1.64 1.83 2uxiA1 LEU 145 HD13 0.01 0.00 -0.12 -0.04 0.93 0.78 2uxiA1 LEU 145 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 2uxiA1 ALA 146 H -0.03 0.76 -0.09 -0.55 8.40 8.50 2uxiA1 ALA 146 HA -0.01 -0.03 0.57 -0.75 4.34 4.12 2uxiA1 ALA 146 HB3 -0.02 0.00 0.11 -0.04 1.41 1.46 2uxiA1 ASN 147 H -0.02 0.63 -0.06 -0.55 8.53 8.54 2uxiA1 ASN 147 HA -0.01 -0.01 0.66 -0.75 4.76 4.65 2uxiA1 ASN 147 HB2 -0.01 0.14 0.17 -0.04 2.88 3.13 2uxiA1 ASN 147 HB3 -0.01 -0.02 0.08 -0.04 2.79 2.80 2uxiA1 ASN 147 HD21 -0.01 0.13 -0.41 -0.04 7.03 6.69 2uxiA1 ASN 147 HD22 -0.01 0.15 -0.44 -0.04 7.74 7.39 2uxiA1 ALA 148 H -0.01 0.51 -0.20 -0.55 8.40 8.15 2uxiA1 ALA 148 HA -0.01 0.03 0.61 -0.75 4.34 4.21 2uxiA1 ALA 148 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 2uxiA1 VAL 149 H -0.01 0.55 0.02 -0.55 8.24 8.26 2uxiA1 VAL 149 HA -0.00 0.14 0.51 -0.75 4.13 4.03 2uxiA1 VAL 149 HB -0.01 0.04 0.25 -0.04 2.12 2.36 2uxiA1 VAL 149 HG13 -0.00 0.01 0.00 -0.04 0.97 0.93 2uxiA1 VAL 149 HG23 -0.00 0.07 0.03 -0.04 0.95 1.01 2uxiA1 ARG 150 H -0.01 0.48 -0.06 -0.55 8.46 8.33 2uxiA1 ARG 150 HA -0.00 -0.01 0.37 -0.75 4.34 3.94 2uxiA1 ARG 150 HB2 -0.01 0.16 0.26 -0.04 1.90 2.27 2uxiA1 ARG 150 HB3 -0.00 0.05 0.01 -0.04 1.80 1.81 2uxiA1 ARG 150 HG2 -0.00 -0.04 0.09 -0.04 1.67 1.67 2uxiA1 ARG 150 HG3 -0.00 -0.01 0.10 -0.04 1.67 1.71 2uxiA1 ARG 150 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.19 2uxiA1 ARG 150 HD3 -0.00 -0.07 0.04 -0.04 3.22 3.14 2uxiA1 ARG 151 H -0.01 0.36 -0.32 -0.55 8.46 7.95 2uxiA1 ARG 151 HA -0.00 0.01 0.43 -0.75 4.34 4.02 2uxiA1 GLY 152 H -0.00 0.45 -0.54 -0.55 8.43 7.79 2uxiA1 GLY 152 HA2 -0.00 0.08 0.32 -0.51 4.01 3.90 2uxiA1 GLY 152 HA3 -0.00 0.01 0.54 -0.51 4.01 4.05 2uxiA1 GLN 153 H -0.00 0.57 0.05 -0.55 8.47 8.54 2uxiA1 GLN 153 HA -0.00 0.09 0.59 -0.75 4.36 4.29 2uxiA1 GLN 153 HB2 -0.01 0.04 0.06 -0.04 2.15 2.21 2uxiA1 GLN 153 HB3 -0.00 -0.11 0.02 -0.04 2.02 1.88 2uxiA1 GLN 153 HG2 -0.00 0.04 -0.09 -0.04 2.40 2.31 2uxiA1 GLN 153 HG3 -0.00 0.09 -0.08 -0.04 2.39 2.35 2uxiA1 GLN 153 HE21 -0.01 -0.17 0.02 -0.04 6.97 6.78 2uxiA1 GLN 153 HE22 -0.00 0.09 0.01 -0.04 7.69 7.75 2uxiA1 LEU 154 H -0.00 0.25 -0.15 -0.55 8.37 7.92 2uxiA1 LEU 154 HA -0.00 0.18 0.71 -0.75 4.35 4.48 2uxiA1 LEU 154 HB2 -0.00 -0.09 -0.13 -0.04 1.64 1.38 2uxiA1 LEU 154 HB3 -0.00 0.11 -0.08 -0.04 1.64 1.63 2uxiA1 LEU 154 HG -0.00 -0.11 -0.32 -0.04 1.64 1.16 2uxiA1 LEU 154 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 2uxiA1 LEU 154 HD23 -0.00 0.05 -0.09 -0.04 0.89 0.80 2uxiA1 PRO 155 HA -0.00 0.01 0.25 -0.51 4.44 4.19 2uxiA1 PRO 155 HB2 -0.00 -0.11 -0.14 -0.04 2.28 1.98 2uxiA1 PRO 155 HB3 -0.00 0.05 0.08 -0.04 2.02 2.10 2uxiA1 PRO 155 HG2 -0.00 -0.02 -0.01 -0.04 2.03 1.96 2uxiA1 PRO 155 HG3 -0.00 0.34 0.05 -0.04 2.03 2.37 2uxiA1 PRO 155 HD2 -0.00 0.06 0.19 -0.04 3.68 3.89 2uxiA1 PRO 155 HD3 -0.00 0.17 0.19 -0.04 3.65 3.96 2uxiA1 GLY 156 H -0.00 0.08 0.15 -0.55 8.43 8.12 2uxiA1 GLY 156 HA2 -0.00 0.17 0.33 -0.51 4.01 4.00 2uxiA1 GLY 156 HA3 -0.00 -0.01 0.37 -0.51 4.01 3.86 2uxiA1 GLU 157 H 0.00 0.08 -0.08 -0.55 8.60 8.05 2uxiA1 GLU 157 HA 0.00 0.21 0.61 -0.75 4.29 4.36 2uxiA1 GLU 157 HB2 0.00 0.02 0.13 -0.04 2.09 2.20 2uxiA1 GLU 157 HB3 0.00 -0.06 0.15 -0.04 1.99 2.04 2uxiA1 GLU 157 HG2 0.00 -0.05 0.00 -0.04 2.34 2.26 2uxiA1 GLU 157 HG3 0.00 0.02 0.02 -0.04 2.34 2.33 2uxiA1 LEU 158 H 0.00 0.50 -0.53 -0.55 8.37 7.79 2uxiA1 LEU 158 HA 0.00 0.08 0.42 -0.75 4.35 4.10 2uxiA1 LEU 158 HB2 0.00 0.12 -0.07 -0.04 1.64 1.65 2uxiA1 LEU 158 HB3 0.00 -0.00 0.01 -0.04 1.64 1.60 2uxiA1 LEU 158 HG 0.01 -0.12 -0.62 -0.04 1.64 0.86 2uxiA1 LEU 158 HD13 0.01 0.06 -0.03 -0.04 0.93 0.92 2uxiA1 LEU 158 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.71 2uxiA1 ASP 159 H 0.01 0.80 0.37 -0.55 8.40 9.03 2uxiA1 ASP 159 HA 0.01 0.02 0.65 -0.75 4.63 4.55 2uxiA1 ASP 159 HB2 0.01 0.12 -0.20 -0.04 2.71 2.61 2uxiA1 ASP 159 HB3 0.02 0.01 0.13 -0.04 2.70 2.82 2uxiA1 ALA 160 H 0.00 0.32 0.12 -0.55 8.40 8.30 2uxiA1 ALA 160 HA 0.00 0.11 0.27 -0.75 4.34 3.97 2uxiA1 ALA 160 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2uxiA1 GLU 161 H 0.02 0.13 -0.07 -0.55 8.60 8.13 2uxiA1 GLU 161 HA 0.03 0.08 0.33 -0.75 4.29 3.97 2uxiA1 GLU 161 HB2 0.05 -0.01 0.10 -0.04 2.09 2.19 2uxiA1 GLU 161 HB3 0.11 0.05 -0.03 -0.04 1.99 2.07 2uxiA1 GLU 161 HG2 0.04 0.01 0.02 -0.04 2.34 2.37 2uxiA1 GLU 161 HG3 0.03 0.01 0.05 -0.04 2.34 2.38 2uxiA1 ARG 162 H 0.05 0.13 -0.18 -0.55 8.46 7.91 2uxiA1 ARG 162 HA 0.08 0.02 0.38 -0.75 4.34 4.07 2uxiA1 ARG 162 HB2 0.04 0.11 0.07 -0.04 1.90 2.07 2uxiA1 ARG 162 HB3 0.04 0.01 0.01 -0.04 1.80 1.83 2uxiA1 ARG 162 HG2 0.04 -0.03 0.02 -0.04 1.67 1.66 2uxiA1 ARG 162 HG3 0.04 -0.06 0.01 -0.04 1.67 1.62 2uxiA1 ARG 162 HD2 0.03 0.01 -0.00 -0.04 3.22 3.21 2uxiA1 ARG 162 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 2uxiA1 ALA 163 H 0.04 0.44 -0.43 -0.55 8.40 7.91 2uxiA1 ALA 163 HA 0.05 -0.00 0.29 -0.75 4.34 3.91 2uxiA1 ALA 163 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 2uxiA1 ALA 164 H 0.04 0.65 -0.06 -0.55 8.40 8.48 2uxiA1 ALA 164 HA 0.06 0.01 0.31 -0.75 4.34 3.96 2uxiA1 ALA 164 HB3 -0.08 0.02 0.03 -0.04 1.41 1.34 2uxiA1 VAL 165 H 0.16 0.40 -0.35 -0.55 8.24 7.90 2uxiA1 VAL 165 HA 0.27 0.01 0.35 -0.75 4.13 4.00 2uxiA1 VAL 165 HB 0.12 0.13 0.11 -0.04 2.12 2.43 2uxiA1 VAL 165 HG13 0.11 -0.02 -0.06 -0.04 0.97 0.97 2uxiA1 VAL 165 HG23 0.12 0.07 0.03 -0.04 0.95 1.13 2uxiA1 ALA 166 H 0.11 0.57 -0.07 -0.55 8.40 8.47 2uxiA1 ALA 166 HA 0.11 -0.01 0.41 -0.75 4.34 4.09 2uxiA1 ALA 166 HB3 0.07 0.06 0.11 -0.04 1.41 1.61 2uxiA1 MET 167 H 0.12 0.70 -0.08 -0.55 8.47 8.66 2uxiA1 MET 167 HA 0.15 0.01 0.37 -0.75 4.52 4.30 2uxiA1 MET 167 HB2 0.09 0.09 0.07 -0.04 2.15 2.35 2uxiA1 MET 167 HB3 0.13 0.05 0.06 -0.04 2.03 2.23 2uxiA1 MET 167 HG2 0.17 -0.09 -0.06 -0.04 2.63 2.61 2uxiA1 MET 167 HG3 0.10 0.01 -0.08 -0.04 2.56 2.55 2uxiA1 MET 167 HE3 0.09 0.00 -0.09 -0.04 2.10 2.07 2uxiA1 PHE 168 H 0.28 0.82 -0.07 -0.55 8.34 8.82 2uxiA1 PHE 168 HA 0.08 -0.04 0.43 -0.75 4.62 4.34 2uxiA1 PHE 168 HB2 0.09 0.01 0.11 -0.04 3.15 3.32 2uxiA1 PHE 168 HB3 0.10 0.08 0.19 -0.04 3.06 3.39 2uxiA1 PHE 168 HD2 0.06 0.03 -0.05 -0.04 7.28 7.28 2uxiA1 PHE 168 HE2 0.05 -0.01 -0.04 -0.04 7.38 7.34 2uxiA1 PHE 168 HZ 0.05 -0.00 -0.03 -0.04 7.32 7.30 2uxiA1 ALA 169 H 0.16 0.70 -0.21 -0.55 8.40 8.50 2uxiA1 ALA 169 HA -0.18 -0.02 0.40 -0.75 4.34 3.79 2uxiA1 ALA 169 HB3 0.09 0.02 0.09 -0.04 1.41 1.58 2uxiA1 TYR 170 H 0.18 0.50 -0.15 -0.55 8.29 8.27 2uxiA1 TYR 170 HA 0.01 0.03 0.41 -0.75 4.56 4.26 2uxiA1 TYR 170 HB2 0.05 -0.01 0.09 -0.04 3.06 3.16 2uxiA1 TYR 170 HB3 0.06 0.15 0.19 -0.04 2.98 3.33 2uxiA1 TYR 170 HD2 0.09 0.02 -0.03 -0.04 7.15 7.20 2uxiA1 TYR 170 HE2 0.22 0.03 -0.02 -0.04 6.85 7.04 2uxiA1 VAL 171 H 0.02 0.51 -0.11 -0.55 8.24 8.10 2uxiA1 VAL 171 HA -0.17 0.07 0.54 -0.75 4.13 3.81 2uxiA1 VAL 171 HB -0.03 0.09 0.13 -0.04 2.12 2.26 2uxiA1 VAL 171 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 2uxiA1 VAL 171 HG23 0.21 0.03 0.01 -0.04 0.95 1.17 2uxiA1 ASP 172 H -0.31 0.58 -0.01 -0.55 8.40 8.12 2uxiA1 ASP 172 HA -0.08 0.00 0.44 -0.75 4.63 4.24 2uxiA1 ASP 172 HB2 -0.68 0.04 0.15 -0.04 2.71 2.18 2uxiA1 ASP 172 HB3 -0.39 0.10 0.16 -0.04 2.70 2.53 2uxiA1 GLY 173 H -0.15 0.50 -0.32 -0.55 8.43 7.90 2uxiA1 GLY 173 HA2 -0.06 0.01 0.34 -0.51 4.01 3.79 2uxiA1 GLY 173 HA3 -0.08 0.11 0.27 -0.51 4.01 3.79 2uxiA1 LEU 174 H -0.25 0.27 -0.45 -0.55 8.37 7.39 2uxiA1 LEU 174 HA -0.29 0.05 0.53 -0.75 4.35 3.88 2uxiA1 LEU 174 HB2 -0.67 0.18 0.15 -0.04 1.64 1.26 2uxiA1 LEU 174 HB3 -0.37 0.03 0.19 -0.04 1.64 1.44 2uxiA1 LEU 174 HG -0.69 -0.05 -0.16 -0.04 1.64 0.70 2uxiA1 LEU 174 HD13 -0.83 -0.02 0.01 -0.04 0.93 0.05 2uxiA1 LEU 174 HD23 -0.66 -0.01 -0.05 -0.04 0.89 0.13 2uxiA1 ILE 175 H -0.11 0.74 0.04 -0.55 8.25 8.37 2uxiA1 ILE 175 HA -0.03 -0.00 0.49 -0.75 4.18 3.88 2uxiA1 ILE 175 HB -0.09 0.11 0.17 -0.04 1.89 2.04 2uxiA1 ILE 175 HG12 0.13 -0.05 0.00 -0.04 1.49 1.53 2uxiA1 ILE 175 HG13 0.14 0.06 0.10 -0.04 1.21 1.47 2uxiA1 ILE 175 HG23 -0.08 -0.01 -0.13 -0.04 0.93 0.67 2uxiA1 ILE 175 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 2uxiA1 ARG 176 H -0.21 0.56 -0.12 -0.55 8.46 8.14 2uxiA1 ARG 176 HA -0.34 0.01 0.41 -0.75 4.34 3.67 2uxiA1 ARG 176 HB2 -0.22 0.12 0.12 -0.04 1.90 1.88 2uxiA1 ARG 176 HB3 -0.07 0.06 0.01 -0.04 1.80 1.75 2uxiA1 ARG 176 HG2 0.09 -0.01 -0.08 -0.04 1.67 1.63 2uxiA1 ARG 176 HG3 -0.22 -0.03 0.02 -0.04 1.67 1.40 2uxiA1 ARG 176 HD2 0.52 -0.01 0.00 -0.04 3.22 3.70 2uxiA1 ARG 176 HD3 0.12 -0.01 -0.03 -0.04 3.22 3.25 2uxiA1 ARG 177 H -0.09 0.44 -0.31 -0.55 8.46 7.94 2uxiA1 ARG 177 HA -0.05 0.02 0.51 -0.75 4.34 4.07 2uxiA1 ARG 177 HB2 -0.10 0.31 0.24 -0.04 1.90 2.31 2uxiA1 ARG 177 HB3 -0.11 0.00 -0.03 -0.04 1.80 1.62 2uxiA1 ARG 177 HG2 -0.05 -0.03 0.04 -0.04 1.67 1.60 2uxiA1 ARG 177 HG3 -0.06 -0.01 0.01 -0.04 1.67 1.56 2uxiA1 ARG 177 HD2 -0.07 -0.00 -0.12 -0.04 3.22 2.98 2uxiA1 ARG 177 HD3 -0.06 -0.04 -0.01 -0.04 3.22 3.07 2uxiA1 TRP 178 H 0.04 0.60 -0.15 -0.55 7.97 7.91 2uxiA1 TRP 178 HA -0.16 -0.02 0.35 -0.75 4.62 4.04 2uxiA1 TRP 178 HB2 -0.31 -0.03 0.11 -0.04 3.23 2.96 2uxiA1 TRP 178 HB3 -0.19 0.14 0.19 -0.04 3.23 3.32 2uxiA1 TRP 178 HD1 -0.19 0.03 0.19 -0.04 7.22 7.20 2uxiA1 TRP 178 HE1 -0.07 0.01 0.15 -0.04 10.20 10.25 2uxiA1 TRP 178 HE3 -0.09 0.08 -0.15 -0.04 7.59 7.40 2uxiA1 TRP 178 HZ2 -0.02 -0.04 0.01 -0.04 7.44 7.35 2uxiA1 TRP 178 HZ3 -0.02 0.02 -0.09 -0.04 7.13 7.00 2uxiA1 TRP 178 HH2 -0.01 0.07 -0.04 -0.04 7.19 7.17 2uxiA1 LEU 179 H 0.07 0.63 -0.05 -0.55 8.37 8.47 2uxiA1 LEU 179 HA -0.38 -0.01 0.36 -0.75 4.35 3.57 2uxiA1 LEU 179 HB2 -0.12 0.05 0.12 -0.04 1.64 1.64 2uxiA1 LEU 179 HB3 -0.05 -0.03 -0.02 -0.04 1.64 1.50 2uxiA1 LEU 179 HG 0.16 0.11 -0.02 -0.04 1.64 1.84 2uxiA1 LEU 179 HD13 -0.24 -0.05 -0.20 -0.04 0.93 0.41 2uxiA1 LEU 179 HD23 0.13 -0.01 0.01 -0.04 0.89 0.98 2uxiA1 LEU 180 H -0.03 0.48 -0.28 -0.55 8.37 7.99 2uxiA1 LEU 180 HA -0.06 -0.02 0.37 -0.75 4.35 3.89 2uxiA1 LEU 180 HB2 0.06 0.02 0.13 -0.04 1.64 1.81 2uxiA1 LEU 180 HB3 -0.05 0.03 0.18 -0.04 1.64 1.76 2uxiA1 LEU 180 HG -0.09 -0.00 -0.17 -0.04 1.64 1.34 2uxiA1 LEU 180 HD13 -0.18 -0.02 0.03 -0.04 0.93 0.73 2uxiA1 LEU 180 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.75 2uxiA1 LEU 181 H -0.19 0.72 -0.13 -0.55 8.37 8.22 2uxiA1 LEU 181 HA -0.17 0.14 0.79 -0.75 4.35 4.36 2uxiA1 LEU 181 HB2 -0.10 0.03 0.12 -0.04 1.64 1.64 2uxiA1 LEU 181 HB3 -0.09 -0.10 0.10 -0.04 1.64 1.51 2uxiA1 LEU 181 HG -0.08 0.00 -0.33 -0.04 1.64 1.18 2uxiA1 LEU 181 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.80 2uxiA1 LEU 181 HD23 -0.07 0.01 -0.02 -0.04 0.89 0.77 2uxiA1 PRO 182 HA -1.10 -0.00 0.37 -0.51 4.44 3.20 2uxiA1 PRO 182 HB2 -0.36 -0.06 0.04 -0.04 2.28 1.85 2uxiA1 PRO 182 HB3 -1.74 0.03 0.12 -0.04 2.02 0.40 2uxiA1 PRO 182 HG2 -0.31 -0.12 0.09 -0.04 2.03 1.65 2uxiA1 PRO 182 HG3 -0.56 0.05 0.09 -0.04 2.03 1.57 2uxiA1 PRO 182 HD2 -0.31 0.09 -0.06 -0.04 3.68 3.35 2uxiA1 PRO 182 HD3 -0.62 0.52 -0.02 -0.04 3.65 3.48 2uxiA1 ASP 183 H -0.16 0.15 -0.25 -0.55 8.40 7.59 2uxiA1 ASP 183 HA 0.01 0.02 0.23 -0.75 4.63 4.13 2uxiA1 ASP 183 HB2 -0.06 0.02 0.01 -0.04 2.71 2.64 2uxiA1 ASP 183 HB3 -0.02 -0.00 0.11 -0.04 2.70 2.75 2uxiA1 SER 184 H -0.05 0.48 -0.86 -0.55 8.46 7.48 2uxiA1 SER 184 HA 0.02 0.10 0.85 -0.75 4.49 4.71 2uxiA1 SER 184 HB2 -0.05 0.34 0.10 -0.04 3.95 4.29 2uxiA1 SER 184 HB3 0.00 -0.09 -0.06 -0.04 3.93 3.74 2uxiA1 VAL 185 H 0.07 0.47 0.15 -0.55 8.24 8.38 2uxiA1 VAL 185 HA 0.14 0.10 0.78 -0.75 4.13 4.40 2uxiA1 VAL 185 HB 0.18 0.04 0.16 -0.04 2.12 2.47 2uxiA1 VAL 185 HG13 -0.64 -0.04 -0.16 -0.04 0.97 0.09 2uxiA1 VAL 185 HG23 -0.16 0.02 -0.14 -0.04 0.95 0.62 2uxiA1 ASP 186 H 0.23 0.21 -0.03 -0.55 8.40 8.26 2uxiA1 ASP 186 HA 0.15 0.18 0.70 -0.75 4.63 4.91 2uxiA1 ASP 186 HB2 0.12 0.13 0.06 -0.04 2.71 2.98 2uxiA1 ASP 186 HB3 0.16 0.00 0.16 -0.04 2.70 2.98 2uxiA1 LEU 187 H 0.02 0.68 -0.17 -0.55 8.37 8.34 2uxiA1 LEU 187 HA -0.29 0.03 0.14 -0.75 4.35 3.47 2uxiA1 LEU 187 HB2 -0.75 0.10 0.05 -0.04 1.64 1.00 2uxiA1 LEU 187 HB3 -0.86 0.01 0.06 -0.04 1.64 0.82 2uxiA1 LEU 187 HG -0.54 -0.02 -0.12 -0.04 1.64 0.92 2uxiA1 LEU 187 HD13 -1.11 -0.01 -0.03 -0.04 0.93 -0.26 2uxiA1 LEU 187 HD23 -0.86 0.02 -0.02 -0.04 0.89 -0.02 2uxiA1 LEU 188 H -0.06 0.10 -0.21 -0.55 8.37 7.65 2uxiA1 LEU 188 HA -0.04 0.12 0.43 -0.75 4.35 4.10 2uxiA1 LEU 188 HB2 -0.06 0.04 0.06 -0.04 1.64 1.64 2uxiA1 LEU 188 HB3 0.02 -0.04 0.07 -0.04 1.64 1.64 2uxiA1 LEU 188 HG 0.01 0.00 -0.15 -0.04 1.64 1.47 2uxiA1 LEU 188 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 2uxiA1 LEU 188 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 2uxiA1 GLY 189 H 0.06 0.04 -0.14 -0.55 8.43 7.84 2uxiA1 GLY 189 HA2 0.04 0.07 0.39 -0.51 4.01 4.00 2uxiA1 GLY 189 HA3 0.06 0.03 0.31 -0.51 4.01 3.89 2uxiA1 ASP 190 H 0.14 0.63 -0.17 -0.55 8.40 8.45 2uxiA1 ASP 190 HA 0.01 0.17 0.74 -0.75 4.63 4.79 2uxiA1 ASP 190 HB2 0.17 0.08 -0.00 -0.04 2.71 2.92 2uxiA1 ASP 190 HB3 -0.19 -0.09 0.15 -0.04 2.70 2.54 2uxiA1 VAL 191 H 0.09 0.36 -0.52 -0.55 8.24 7.62 2uxiA1 VAL 191 HA 0.20 0.07 0.28 -0.75 4.13 3.93 2uxiA1 VAL 191 HB 0.05 0.21 0.24 -0.04 2.12 2.58 2uxiA1 VAL 191 HG13 0.06 -0.01 -0.03 -0.04 0.97 0.95 2uxiA1 VAL 191 HG23 0.14 -0.02 0.03 -0.04 0.95 1.06 2uxiA1 GLU 192 H 0.04 0.14 -0.28 -0.55 8.60 7.97 2uxiA1 GLU 192 HA 0.07 0.06 0.46 -0.75 4.29 4.13 2uxiA1 GLU 192 HB2 -0.00 0.02 0.04 -0.04 2.09 2.10 2uxiA1 GLU 192 HB3 0.01 0.01 -0.01 -0.04 1.99 1.95 2uxiA1 GLU 192 HG2 0.03 0.00 0.02 -0.04 2.34 2.35 2uxiA1 GLU 192 HG3 0.02 0.02 0.02 -0.04 2.34 2.37 2uxiA1 LYS 193 H -0.08 0.42 -0.02 -0.55 8.42 8.18 2uxiA1 LYS 193 HA -0.13 0.02 0.42 -0.75 4.32 3.88 2uxiA1 LYS 193 HB2 -0.50 0.13 0.14 -0.04 1.87 1.59 2uxiA1 LYS 193 HB3 -0.47 -0.02 -0.01 -0.04 1.79 1.26 2uxiA1 LYS 193 HG2 -0.16 -0.01 0.03 -0.04 1.46 1.28 2uxiA1 LYS 193 HG3 -0.14 -0.04 0.06 -0.04 1.46 1.30 2uxiA1 LYS 193 HD2 -0.24 0.00 0.04 -0.04 1.69 1.46 2uxiA1 LYS 193 HD3 -0.25 0.01 0.01 -0.04 1.68 1.40 2uxiA1 LYS 193 HE2 -0.10 -0.00 0.00 -0.04 2.99 2.85 2uxiA1 LYS 193 HE3 -0.09 -0.01 0.02 -0.04 2.99 2.87 2uxiA1 TRP 194 H -0.03 0.34 -0.27 -0.55 7.97 7.47 2uxiA1 TRP 194 HA 0.07 0.03 0.31 -0.75 4.62 4.28 2uxiA1 TRP 194 HB2 -0.21 0.13 0.05 -0.04 3.23 3.17 2uxiA1 TRP 194 HB3 -0.25 -0.00 -0.04 -0.04 3.23 2.90 2uxiA1 TRP 194 HD1 -0.15 0.05 -0.36 -0.04 7.22 6.72 2uxiA1 TRP 194 HE1 -0.05 -0.06 -0.24 -0.04 10.20 9.80 2uxiA1 TRP 194 HE3 0.15 -0.00 -0.01 -0.04 7.59 7.69 2uxiA1 TRP 194 HZ2 -0.00 -0.00 -0.04 -0.04 7.44 7.36 2uxiA1 TRP 194 HZ3 0.10 0.01 -0.04 -0.04 7.13 7.16 2uxiA1 TRP 194 HH2 0.02 0.03 -0.04 -0.04 7.19 7.16 2uxiA1 VAL 195 H 0.27 0.45 -0.13 -0.55 8.24 8.28 2uxiA1 VAL 195 HA 0.42 0.04 0.42 -0.75 4.13 4.25 2uxiA1 VAL 195 HB 0.15 0.08 0.18 -0.04 2.12 2.50 2uxiA1 VAL 195 HG13 0.10 -0.00 -0.07 -0.04 0.97 0.96 2uxiA1 VAL 195 HG23 0.32 0.04 -0.05 -0.04 0.95 1.22 2uxiA1 ASP 196 H 0.07 0.55 -0.11 -0.55 8.40 8.37 2uxiA1 ASP 196 HA 0.03 -0.01 0.25 -0.75 4.63 4.13 2uxiA1 ASP 196 HB2 -0.03 0.11 0.16 -0.04 2.71 2.91 2uxiA1 ASP 196 HB3 -0.02 -0.04 -0.03 -0.04 2.70 2.56 2uxiA1 THR 197 H 0.01 0.64 -0.17 -0.55 8.28 8.20 2uxiA1 THR 197 HA -0.08 -0.01 0.43 -0.75 4.39 3.98 2uxiA1 THR 197 HB 0.09 0.15 0.07 -0.04 4.32 4.58 2uxiA1 THR 197 HG23 -0.10 -0.02 -0.09 -0.04 1.22 0.98 2uxiA1 GLY 198 H -0.01 0.47 -0.26 -0.55 8.43 8.09 2uxiA1 GLY 198 HA2 -0.56 0.03 0.47 -0.51 4.01 3.45 2uxiA1 GLY 198 HA3 -0.16 0.08 0.31 -0.51 4.01 3.73 2uxiA1 LEU 199 H 0.02 0.55 0.06 -0.55 8.37 8.46 2uxiA1 LEU 199 HA 0.00 0.01 0.50 -0.75 4.35 4.11 2uxiA1 LEU 199 HB2 0.01 0.03 0.12 -0.04 1.64 1.76 2uxiA1 LEU 199 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.59 2uxiA1 LEU 199 HG 0.05 0.07 -0.01 -0.04 1.64 1.71 2uxiA1 LEU 199 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.83 2uxiA1 LEU 199 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2uxiA1 ASP 200 H -0.04 1.03 -0.07 -0.55 8.40 8.77 2uxiA1 ASP 200 HA -0.03 -0.01 0.32 -0.75 4.63 4.16 2uxiA1 ASP 200 HB2 -0.06 0.14 0.16 -0.04 2.71 2.91 2uxiA1 ASP 200 HB3 -0.04 -0.07 -0.03 -0.04 2.70 2.51 2uxiA1 MET 201 H -0.09 0.46 -0.27 -0.55 8.47 8.03 2uxiA1 MET 201 HA -0.04 -0.07 0.46 -0.75 4.52 4.11 2uxiA1 MET 201 HB2 -0.10 0.01 0.15 -0.04 2.15 2.17 2uxiA1 MET 201 HB3 -0.11 0.19 0.17 -0.04 2.03 2.24 2uxiA1 MET 201 HG2 -0.02 0.01 -0.14 -0.04 2.63 2.44 2uxiA1 MET 201 HG3 -0.02 -0.08 0.06 -0.04 2.56 2.48 2uxiA1 MET 201 HE3 -0.05 0.03 -0.11 -0.04 2.10 1.93 2uxiA1 LEU 202 H -0.03 0.40 -0.28 -0.55 8.37 7.91 2uxiA1 LEU 202 HA 0.00 -0.01 0.39 -0.75 4.35 3.98 2uxiA1 LEU 202 HB2 -0.00 0.16 0.14 -0.04 1.64 1.90 2uxiA1 LEU 202 HB3 0.01 -0.06 0.02 -0.04 1.64 1.57 2uxiA1 LEU 202 HG 0.01 0.16 0.05 -0.04 1.64 1.82 2uxiA1 LEU 202 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.84 2uxiA1 LEU 202 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 2uxiA1 ARG 203 H -0.01 0.33 -0.26 -0.55 8.46 7.97 2uxiA1 ARG 203 HA -0.00 0.18 0.74 -0.75 4.34 4.50 2uxiA1 ARG 203 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.92 2uxiA1 ARG 203 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.74 2uxiA1 ARG 203 HG2 -0.01 0.10 0.09 -0.04 1.67 1.80 2uxiA1 ARG 203 HG3 -0.01 -0.02 -0.05 -0.04 1.67 1.54 2uxiA1 ARG 203 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 2uxiA1 ARG 203 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.12 2uxiA1 LEU 204 H -0.01 0.40 0.04 -0.55 8.37 8.25 2uxiA1 LEU 204 HA -0.01 0.17 0.68 -0.75 4.35 4.44 2uxiA1 LEU 204 HB2 -0.02 0.04 0.06 -0.04 1.64 1.68 2uxiA1 LEU 204 HB3 -0.01 -0.07 -0.00 -0.04 1.64 1.51 2uxiA1 LEU 204 HG -0.02 0.01 -0.04 -0.04 1.64 1.55 2uxiA1 LEU 204 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 2uxiA1 LEU 204 HD23 -0.01 0.03 -0.13 -0.04 0.89 0.74 2uxiA1 SER 205 H -0.01 0.24 0.05 -0.55 8.46 8.19 2uxiA1 SER 205 HA -0.00 0.04 0.36 -0.75 4.49 4.13 2uxiA1 SER 205 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.04 2uxiA1 SER 205 HB3 -0.00 0.30 0.19 -0.04 3.93 4.37 2uxiA1 PRO 206 HA 0.00 0.15 0.61 -0.51 4.44 4.69 2uxiA1 PRO 206 HB2 0.00 0.01 -0.00 -0.04 2.28 2.25 2uxiA1 PRO 206 HB3 0.00 0.05 0.13 -0.04 2.02 2.16 2uxiA1 PRO 206 HG2 0.00 -0.03 0.13 -0.04 2.03 2.09 2uxiA1 PRO 206 HG3 0.00 0.05 0.10 -0.04 2.03 2.15 2uxiA1 PRO 206 HD2 -0.00 0.01 0.25 -0.04 3.68 3.90 2uxiA1 PRO 206 HD3 -0.00 0.34 0.23 -0.04 3.65 4.17 2uxiA1 ALA 207 H 0.01 0.10 -0.09 -0.55 8.40 7.87 2uxiA1 ALA 207 HA 0.01 0.11 0.33 -0.75 4.34 4.04 2uxiA1 ALA 207 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 2uxiA1 LEU 208 H 0.01 0.15 -0.42 -0.55 8.37 7.56 2uxiA1 LEU 208 HA 0.02 0.07 0.58 -0.75 4.35 4.27 2uxiA1 LEU 208 HB2 0.01 0.21 -0.02 -0.04 1.64 1.80 2uxiA1 LEU 208 HB3 0.02 -0.05 0.12 -0.04 1.64 1.69 2uxiA1 LEU 208 HG 0.02 -0.10 -0.08 -0.04 1.64 1.43 2uxiA1 LEU 208 HD13 0.02 0.04 -0.04 -0.04 0.93 0.90 2uxiA1 LEU 208 HD23 0.04 -0.02 -0.15 -0.04 0.89 0.71 2uxiA1 ARG 209 H 0.01 0.37 -0.45 -0.55 8.46 7.83 2uxiA1 ARG 209 HA 0.01 -0.02 0.98 -0.75 4.34 4.56 2uxiA1 ARG 209 HB2 0.00 0.25 0.14 -0.04 1.90 2.26 2uxiA1 ARG 209 HB3 0.00 -0.07 0.00 -0.04 1.80 1.70 2uxiA1 ARG 209 HG2 0.00 -0.07 -0.31 -0.04 1.67 1.25 2uxiA1 ARG 209 HG3 0.00 0.06 -0.24 -0.04 1.67 1.45 2uxiA1 ARG 209 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 2uxiA1 ARG 209 HD3 0.00 -0.15 -0.10 -0.04 3.22 2.93 2uxiA1 LYS 210 H 0.01 0.98 0.23 -0.55 8.42 9.08 2uxiA1 LYS 210 HA 0.00 0.02 0.16 -0.75 4.32 3.75 2uxiA1 LYS 210 HB2 0.01 0.24 0.37 -0.04 1.87 2.44 2uxiA1 LYS 210 HB3 0.01 -0.07 0.08 -0.04 1.79 1.77 2uxiA1 LYS 210 HG2 0.01 0.11 -0.35 -0.04 1.46 1.18 2uxiA1 LYS 210 HG3 0.00 -0.05 -0.05 -0.04 1.46 1.32 2uxiA1 LYS 210 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 2uxiA1 LYS 210 HD3 0.00 0.03 -0.07 -0.04 1.68 1.60 2uxiA1 LYS 210 HE2 0.00 0.03 -0.06 -0.04 2.99 2.92 2uxiA1 LYS 210 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90