============================================================================= 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 2 1.000 28.297 19.599 35.202 -99.200 -91.000 HIS 11 0.900 39.116 26.057 11.741 -99.200 -91.000 PHE 16 1.000 33.387 22.720 11.730 -99.200 -91.000 HIS 38 0.900 26.054 22.923 11.976 -99.200 -91.000 PHE 39 1.000 26.266 29.518 9.738 -99.200 -91.000 TYR 57 0.840 22.546 7.211 -2.873 -99.200 -91.000 TYR 59 0.840 31.088 12.033 -1.495 -99.200 -91.000 HIS 61 0.900 35.710 14.656 2.274 -99.200 -91.000 TYR 63 0.840 29.305 9.326 7.956 -99.200 -91.000 TRP 68 1.040 19.025 6.341 -0.381 -99.200 -91.000 TRP6 68 1.020 17.754 7.401 -2.083 -99.200 -91.000 HIS 83 0.900 8.512 30.405 9.393 -99.200 -91.000 TRP 101 1.040 5.453 24.562 4.979 -99.200 -91.000 TRP6 101 1.020 7.644 23.691 4.738 -99.200 -91.000 PHE 113 1.000 31.131 15.824 18.030 -99.200 -91.000 TYR 121 0.840 10.134 23.676 10.165 -99.200 -91.000 HIS 135 0.900 25.992 26.497 -8.552 -99.200 -91.000 HIS 136 0.900 30.373 23.648 -4.632 -99.200 -91.000 TRP 145 1.040 8.356 11.625 -4.781 -99.200 -91.000 TRP6 145 1.020 7.017 12.798 -3.219 -99.200 -91.000 TYR 146 0.840 12.849 5.959 -0.969 -99.200 -91.000 HIS 173 0.900 5.851 3.746 10.718 -99.200 -91.000 PHE 179 1.000 3.032 6.282 20.221 -99.200 -91.000 TRP 189 1.040 15.262 24.184 17.358 -99.200 -91.000 TRP6 189 1.020 16.041 25.043 15.289 -99.200 -91.000 PHE 196 1.000 30.321 29.513 12.423 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mqwA1 ASP 5 HA -0.11 -0.03 0.08 -0.75 4.63 3.81 1mqwA1 ASP 5 HB2 -0.22 -0.01 0.03 -0.04 2.71 2.47 1mqwA1 ASP 5 HB3 -0.59 0.01 -0.02 -0.04 2.70 2.05 1mqwA1 PHE 6 H -0.43 0.15 0.05 -0.55 8.34 7.56 1mqwA1 PHE 6 HA 0.00 0.28 0.41 -0.75 4.62 4.55 1mqwA1 PHE 6 HB2 0.00 0.12 -0.10 -0.04 3.15 3.12 1mqwA1 PHE 6 HB3 0.00 -0.07 0.09 -0.04 3.06 3.05 1mqwA1 PHE 6 HD2 0.00 0.05 -0.11 -0.04 7.28 7.19 1mqwA1 PHE 6 HE2 0.00 -0.03 -0.02 -0.04 7.38 7.29 1mqwA1 PHE 6 HZ 0.00 -0.03 0.01 -0.04 7.32 7.26 1mqwA1 GLU 7 H 0.05 0.08 0.03 -0.55 8.60 8.21 1mqwA1 GLU 7 HA 0.06 0.21 0.84 -0.75 4.29 4.65 1mqwA1 GLU 7 HB2 0.02 0.07 -0.06 -0.04 2.09 2.08 1mqwA1 GLU 7 HB3 0.02 -0.07 0.01 -0.04 1.99 1.91 1mqwA1 GLU 7 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.24 1mqwA1 GLU 7 HG3 0.02 0.11 -0.18 -0.04 2.34 2.25 1mqwA1 THR 8 H 0.04 0.18 0.15 -0.55 8.28 8.10 1mqwA1 THR 8 HA 0.04 0.13 0.66 -0.75 4.39 4.46 1mqwA1 THR 8 HB 0.02 0.00 0.12 -0.04 4.32 4.42 1mqwA1 THR 8 HG23 0.02 -0.03 -0.20 -0.04 1.22 0.97 1mqwA1 ILE 9 H 0.03 0.78 0.45 -0.55 8.25 8.96 1mqwA1 ILE 9 HA 0.01 0.13 0.65 -0.75 4.18 4.21 1mqwA1 ILE 9 HB 0.02 -0.05 0.09 -0.04 1.89 1.91 1mqwA1 ILE 9 HG12 0.02 0.13 0.03 -0.04 1.49 1.62 1mqwA1 ILE 9 HG13 0.01 -0.04 -0.08 -0.04 1.21 1.06 1mqwA1 ILE 9 HG23 0.01 -0.01 -0.03 -0.04 0.93 0.86 1mqwA1 ILE 9 HD13 0.01 -0.01 -0.20 -0.04 0.88 0.64 1mqwA1 SER 10 H 0.02 0.14 0.24 -0.55 8.46 8.31 1mqwA1 SER 10 HA 0.01 0.17 0.63 -0.75 4.49 4.54 1mqwA1 SER 10 HB2 0.01 0.03 -0.01 -0.04 3.95 3.94 1mqwA1 SER 10 HB3 0.01 0.13 -0.14 -0.04 3.93 3.89 1mqwA1 SER 11 H 0.01 0.26 0.14 -0.55 8.46 8.32 1mqwA1 SER 11 HA 0.02 0.22 0.99 -0.75 4.49 4.96 1mqwA1 SER 11 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 1mqwA1 SER 11 HB3 0.01 -0.01 -0.12 -0.04 3.93 3.77 1mqwA1 GLU 12 H 0.02 0.54 0.21 -0.55 8.60 8.82 1mqwA1 GLU 12 HA 0.02 0.15 0.90 -0.75 4.29 4.60 1mqwA1 GLU 12 HB2 0.01 0.01 -0.12 -0.04 2.09 1.96 1mqwA1 GLU 12 HB3 0.02 0.04 0.14 -0.04 1.99 2.15 1mqwA1 GLU 12 HG2 0.02 0.05 -0.33 -0.04 2.34 2.04 1mqwA1 GLU 12 HG3 0.02 0.02 -0.01 -0.04 2.34 2.33 1mqwA1 THR 13 H 0.02 0.21 0.13 -0.55 8.28 8.09 1mqwA1 THR 13 HA 0.04 0.07 0.86 -0.75 4.39 4.61 1mqwA1 THR 13 HB 0.02 0.02 0.15 -0.04 4.32 4.47 1mqwA1 THR 13 HG23 0.03 -0.00 -0.16 -0.04 1.22 1.06 1mqwA1 LEU 14 H 0.07 0.51 0.42 -0.55 8.37 8.82 1mqwA1 LEU 14 HA 0.06 0.15 0.72 -0.75 4.35 4.52 1mqwA1 LEU 14 HB2 0.07 -0.00 0.01 -0.04 1.64 1.68 1mqwA1 LEU 14 HB3 0.07 -0.02 -0.01 -0.04 1.64 1.64 1mqwA1 LEU 14 HG 0.03 0.01 -0.02 -0.04 1.64 1.63 1mqwA1 LEU 14 HD13 0.03 0.03 -0.23 -0.04 0.93 0.72 1mqwA1 LEU 14 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 1mqwA1 HIS 15 H 0.12 0.38 0.25 -0.55 8.41 8.62 1mqwA1 HIS 15 HA 0.03 0.14 0.55 -0.75 4.63 4.60 1mqwA1 HIS 15 HB2 0.04 0.20 -0.10 -0.04 3.26 3.37 1mqwA1 HIS 15 HB3 0.08 -0.12 -0.03 -0.04 3.20 3.09 1mqwA1 HIS 15 HD2 0.10 -0.06 -0.20 -0.04 6.97 6.76 1mqwA1 HIS 15 HE1 -0.03 0.02 -0.03 -0.04 7.75 7.66 1mqwA1 THR 16 H -0.44 0.31 0.15 -0.55 8.28 7.75 1mqwA1 THR 16 HA -0.12 0.09 1.02 -0.75 4.39 4.62 1mqwA1 THR 16 HB -0.12 -0.00 0.15 -0.04 4.32 4.31 1mqwA1 THR 16 HG23 -0.02 0.02 -0.12 -0.04 1.22 1.06 1mqwA1 GLY 17 H -0.30 0.54 0.21 -0.55 8.43 8.33 1mqwA1 GLY 17 HA2 -0.21 0.25 0.93 -0.51 4.01 4.47 1mqwA1 GLY 17 HA3 -0.29 -0.08 0.40 -0.51 4.01 3.54 1mqwA1 ALA 18 H -0.16 0.10 0.18 -0.55 8.40 7.97 1mqwA1 ALA 18 HA 0.02 0.18 0.51 -0.75 4.34 4.29 1mqwA1 ALA 18 HB3 -0.04 0.00 0.12 -0.04 1.41 1.45 1mqwA1 ILE 19 H -0.35 -0.01 0.02 -0.55 8.25 7.37 1mqwA1 ILE 19 HA -0.00 0.35 1.11 -0.75 4.18 4.89 1mqwA1 ILE 19 HB -0.03 -0.05 0.17 -0.04 1.89 1.93 1mqwA1 ILE 19 HG12 -0.12 -0.05 0.02 -0.04 1.49 1.30 1mqwA1 ILE 19 HG13 0.10 0.05 -0.28 -0.04 1.21 1.04 1mqwA1 ILE 19 HG23 0.08 0.01 -0.14 -0.04 0.93 0.84 1mqwA1 ILE 19 HD13 0.18 -0.00 -0.02 -0.04 0.88 1.00 1mqwA1 PHE 20 H -0.80 0.11 -0.01 -0.55 8.34 7.08 1mqwA1 PHE 20 HA -1.69 0.20 0.60 -0.75 4.62 2.97 1mqwA1 PHE 20 HB2 -0.28 0.17 0.07 -0.04 3.15 3.07 1mqwA1 PHE 20 HB3 -0.30 -0.02 -0.09 -0.04 3.06 2.62 1mqwA1 PHE 20 HD2 -0.04 0.03 -0.44 -0.04 7.28 6.78 1mqwA1 PHE 20 HE2 0.07 0.01 -0.11 -0.04 7.38 7.31 1mqwA1 PHE 20 HZ 0.02 0.04 -0.06 -0.04 7.32 7.28 1mqwA1 ALA 21 H -0.20 0.39 0.35 -0.55 8.40 8.39 1mqwA1 ALA 21 HA 0.09 0.21 1.12 -0.75 4.34 5.00 1mqwA1 ALA 21 HB3 0.30 0.00 0.08 -0.04 1.41 1.75 1mqwA1 LEU 22 H 0.17 0.91 0.45 -0.55 8.37 9.35 1mqwA1 LEU 22 HA 0.10 0.24 1.10 -0.75 4.35 5.04 1mqwA1 LEU 22 HB2 0.24 -0.00 0.01 -0.04 1.64 1.85 1mqwA1 LEU 22 HB3 0.21 -0.09 0.18 -0.04 1.64 1.90 1mqwA1 LEU 22 HG 0.07 -0.04 -0.21 -0.04 1.64 1.42 1mqwA1 LEU 22 HD13 0.04 0.04 -0.06 -0.04 0.93 0.90 1mqwA1 LEU 22 HD23 0.06 0.01 -0.08 -0.04 0.89 0.84 1mqwA1 ARG 23 H 0.05 0.78 0.43 -0.55 8.46 9.17 1mqwA1 ARG 23 HA 0.05 0.13 1.13 -0.75 4.34 4.89 1mqwA1 ARG 23 HB2 0.05 -0.06 -0.13 -0.04 1.90 1.73 1mqwA1 ARG 23 HB3 0.03 -0.00 0.10 -0.04 1.80 1.89 1mqwA1 ARG 23 HG2 0.03 0.03 -0.19 -0.04 1.67 1.49 1mqwA1 ARG 23 HG3 0.03 -0.02 -0.21 -0.04 1.67 1.43 1mqwA1 ARG 23 HD2 0.02 0.02 -0.14 -0.04 3.22 3.08 1mqwA1 ARG 23 HD3 0.03 -0.04 -0.11 -0.04 3.22 3.06 1mqwA1 ARG 24 H 0.03 0.85 0.40 -0.55 8.46 9.19 1mqwA1 ARG 24 HA 0.02 0.14 1.07 -0.75 4.34 4.82 1mqwA1 ARG 24 HB2 0.02 -0.04 0.02 -0.04 1.90 1.86 1mqwA1 ARG 24 HB3 0.02 0.01 0.17 -0.04 1.80 1.96 1mqwA1 ARG 24 HG2 0.02 0.12 -0.29 -0.04 1.67 1.48 1mqwA1 ARG 24 HG3 0.01 -0.05 -0.05 -0.04 1.67 1.55 1mqwA1 ARG 24 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.10 1mqwA1 ARG 24 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 1mqwA1 ASP 25 H 0.02 0.66 0.31 -0.55 8.40 8.84 1mqwA1 ASP 25 HA 0.02 0.36 1.13 -0.75 4.63 5.39 1mqwA1 ASP 25 HB2 0.02 0.08 0.11 -0.04 2.71 2.87 1mqwA1 ASP 25 HB3 0.02 -0.02 0.04 -0.04 2.70 2.70 1mqwA1 GLN 26 H 0.02 0.38 0.34 -0.55 8.47 8.66 1mqwA1 GLN 26 HA 0.02 0.31 0.86 -0.75 4.36 4.79 1mqwA1 GLN 26 HB2 0.02 -0.16 0.22 -0.04 2.15 2.19 1mqwA1 GLN 26 HB3 0.02 0.03 -0.01 -0.04 2.02 2.01 1mqwA1 GLN 26 HG2 0.01 0.02 -0.19 -0.04 2.40 2.21 1mqwA1 GLN 26 HG3 0.01 0.01 -0.09 -0.04 2.39 2.28 1mqwA1 GLN 26 HE21 0.01 -0.04 -0.13 -0.04 6.97 6.77 1mqwA1 GLN 26 HE22 0.01 0.01 -0.23 -0.04 7.69 7.44 1mqwA1 VAL 27 H 0.04 0.72 0.27 -0.55 8.24 8.72 1mqwA1 VAL 27 HA 0.06 0.27 0.98 -0.75 4.13 4.69 1mqwA1 VAL 27 HB 0.08 -0.02 -0.05 -0.04 2.12 2.09 1mqwA1 VAL 27 HG13 0.18 0.03 -0.30 -0.04 0.97 0.84 1mqwA1 VAL 27 HG23 0.03 0.00 -0.25 -0.04 0.95 0.70 1mqwA1 ARG 28 H 0.07 0.48 0.21 -0.55 8.46 8.66 1mqwA1 ARG 28 HA 0.02 0.24 0.80 -0.75 4.34 4.64 1mqwA1 ARG 28 HB2 0.01 0.04 0.13 -0.04 1.90 2.04 1mqwA1 ARG 28 HB3 -0.01 -0.21 0.18 -0.04 1.80 1.72 1mqwA1 ARG 28 HG2 -0.04 0.01 -0.08 -0.04 1.67 1.52 1mqwA1 ARG 28 HG3 -0.01 0.21 -0.08 -0.04 1.67 1.75 1mqwA1 ARG 28 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.17 1mqwA1 ARG 28 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.10 1mqwA1 MET 29 H 0.01 0.69 0.23 -0.55 8.47 8.85 1mqwA1 MET 29 HA -0.01 0.16 0.60 -0.75 4.52 4.51 1mqwA1 MET 29 HB2 0.02 -0.10 -0.00 -0.04 2.15 2.02 1mqwA1 MET 29 HB3 0.03 -0.04 0.10 -0.04 2.03 2.09 1mqwA1 MET 29 HG2 0.08 0.08 -0.14 -0.04 2.63 2.61 1mqwA1 MET 29 HG3 0.06 -0.03 -0.08 -0.04 2.56 2.47 1mqwA1 MET 29 HE3 0.29 0.02 -0.29 -0.04 2.10 2.08 1mqwA1 PRO 30 HA -0.20 0.13 0.44 -0.51 4.44 4.30 1mqwA1 PRO 30 HB2 -0.05 -0.03 0.11 -0.04 2.28 2.26 1mqwA1 PRO 30 HB3 -0.10 0.08 0.09 -0.04 2.02 2.04 1mqwA1 PRO 30 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 1mqwA1 PRO 30 HG3 -0.37 0.09 0.10 -0.04 2.03 1.80 1mqwA1 PRO 30 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 1mqwA1 PRO 30 HD3 -0.07 0.16 0.22 -0.04 3.65 3.93 1mqwA1 GLY 31 H -0.03 0.08 -0.08 -0.55 8.43 7.85 1mqwA1 GLY 31 HA2 -0.03 0.10 0.36 -0.51 4.01 3.94 1mqwA1 GLY 31 HA3 -0.02 -0.02 0.29 -0.51 4.01 3.75 1mqwA1 GLY 32 H -0.05 0.28 -0.65 -0.55 8.43 7.47 1mqwA1 GLY 32 HA2 -0.04 0.08 0.26 -0.51 4.01 3.81 1mqwA1 GLY 32 HA3 -0.02 0.16 0.82 -0.51 4.01 4.45 1mqwA1 GLY 33 H -0.01 -0.10 -0.17 -0.55 8.43 7.60 1mqwA1 GLY 33 HA2 -0.00 0.16 0.49 -0.51 4.01 4.14 1mqwA1 GLY 33 HA3 0.00 0.00 0.27 -0.51 4.01 3.78 1mqwA1 ILE 34 H 0.01 0.22 0.19 -0.55 8.25 8.12 1mqwA1 ILE 34 HA 0.02 0.32 0.94 -0.75 4.18 4.71 1mqwA1 ILE 34 HB 0.01 -0.03 0.05 -0.04 1.89 1.88 1mqwA1 ILE 34 HG12 0.01 0.05 -0.20 -0.04 1.49 1.31 1mqwA1 ILE 34 HG13 0.01 -0.04 -0.36 -0.04 1.21 0.77 1mqwA1 ILE 34 HG23 0.02 -0.00 -0.24 -0.04 0.93 0.66 1mqwA1 ILE 34 HD13 0.01 -0.00 -0.06 -0.04 0.88 0.78 1mqwA1 VAL 35 H 0.04 0.70 0.31 -0.55 8.24 8.74 1mqwA1 VAL 35 HA 0.02 0.18 1.02 -0.75 4.13 4.61 1mqwA1 VAL 35 HB 0.03 0.06 0.08 -0.04 2.12 2.25 1mqwA1 VAL 35 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.71 1mqwA1 VAL 35 HG23 0.06 0.03 -0.12 -0.04 0.95 0.88 1mqwA1 THR 36 H 0.02 0.12 0.19 -0.55 8.28 8.07 1mqwA1 THR 36 HA 0.02 0.25 0.69 -0.75 4.39 4.59 1mqwA1 THR 36 HB 0.01 -0.02 0.17 -0.04 4.32 4.43 1mqwA1 THR 36 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 1mqwA1 ARG 37 H 0.02 0.67 0.28 -0.55 8.46 8.87 1mqwA1 ARG 37 HA 0.01 0.14 0.76 -0.75 4.34 4.50 1mqwA1 ARG 37 HB2 0.02 -0.04 0.04 -0.04 1.90 1.88 1mqwA1 ARG 37 HB3 0.00 0.03 -0.00 -0.04 1.80 1.79 1mqwA1 ARG 37 HG2 0.03 0.02 -0.49 -0.04 1.67 1.18 1mqwA1 ARG 37 HG3 0.02 -0.04 -0.13 -0.04 1.67 1.48 1mqwA1 ARG 37 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 1mqwA1 ARG 37 HD3 0.01 0.05 0.14 -0.04 3.22 3.38 1mqwA1 GLU 38 H 0.02 0.19 0.11 -0.55 8.60 8.37 1mqwA1 GLU 38 HA 0.02 0.21 1.07 -0.75 4.29 4.84 1mqwA1 GLU 38 HB2 0.01 0.00 0.15 -0.04 2.09 2.22 1mqwA1 GLU 38 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 1mqwA1 GLU 38 HG2 0.02 -0.00 -0.00 -0.04 2.34 2.31 1mqwA1 GLU 38 HG3 0.01 -0.09 -0.08 -0.04 2.34 2.14 1mqwA1 VAL 39 H 0.03 0.69 0.46 -0.55 8.24 8.87 1mqwA1 VAL 39 HA 0.03 0.33 0.91 -0.75 4.13 4.65 1mqwA1 VAL 39 HB 0.01 -0.06 0.06 -0.04 2.12 2.09 1mqwA1 VAL 39 HG13 -0.02 -0.03 -0.29 -0.04 0.97 0.59 1mqwA1 VAL 39 HG23 -0.00 0.04 -0.27 -0.04 0.95 0.68 1mqwA1 VAL 40 H -0.01 0.62 0.45 -0.55 8.24 8.74 1mqwA1 VAL 40 HA -0.01 0.24 1.05 -0.75 4.13 4.66 1mqwA1 VAL 40 HB -0.12 -0.10 0.28 -0.04 2.12 2.14 1mqwA1 VAL 40 HG13 -0.48 -0.02 -0.15 -0.04 0.97 0.28 1mqwA1 VAL 40 HG23 0.02 0.05 -0.01 -0.04 0.95 0.97 1mqwA1 GLU 41 H 0.03 0.77 0.36 -0.55 8.60 9.22 1mqwA1 GLU 41 HA 0.01 0.00 0.67 -0.75 4.29 4.21 1mqwA1 GLU 41 HB2 0.11 -0.07 0.21 -0.04 2.09 2.30 1mqwA1 GLU 41 HB3 0.12 -0.14 0.03 -0.04 1.99 1.96 1mqwA1 GLU 41 HG2 0.04 -0.00 -0.04 -0.04 2.34 2.30 1mqwA1 GLU 41 HG3 0.05 0.12 -0.04 -0.04 2.34 2.43 1mqwA1 HIS 42 H 0.05 0.19 0.23 -0.55 8.41 8.34 1mqwA1 HIS 42 HA -0.27 0.34 1.00 -0.75 4.63 4.94 1mqwA1 HIS 42 HB2 -0.10 0.05 -0.10 -0.04 3.26 3.07 1mqwA1 HIS 42 HB3 -0.03 -0.05 0.06 -0.04 3.20 3.13 1mqwA1 HIS 42 HD2 0.03 0.03 -0.04 -0.04 6.97 6.94 1mqwA1 HIS 42 HE1 0.13 0.06 -0.09 -0.04 7.75 7.81 1mqwA1 PHE 43 H -0.44 0.30 0.20 -0.55 8.34 7.85 1mqwA1 PHE 43 HA 0.12 -0.01 0.38 -0.75 4.62 4.35 1mqwA1 PHE 43 HB2 -0.09 -0.08 0.16 -0.04 3.15 3.10 1mqwA1 PHE 43 HB3 0.06 0.08 -0.11 -0.04 3.06 3.05 1mqwA1 PHE 43 HD2 0.02 -0.03 0.04 -0.04 7.28 7.26 1mqwA1 PHE 43 HE2 0.06 0.05 0.03 -0.04 7.38 7.48 1mqwA1 PHE 43 HZ 0.09 0.07 0.01 -0.04 7.32 7.44 1mqwA1 GLY 44 H 0.68 -0.07 -0.08 -0.55 8.43 8.42 1mqwA1 GLY 44 HA2 0.31 -0.09 0.45 -0.51 4.01 4.16 1mqwA1 GLY 44 HA3 0.22 0.30 0.93 -0.51 4.01 4.95 1mqwA1 ALA 45 H 0.38 0.53 0.45 -0.55 8.40 9.21 1mqwA1 ALA 45 HA 0.24 0.12 0.74 -0.75 4.34 4.68 1mqwA1 ALA 45 HB3 0.20 -0.00 -0.10 -0.04 1.41 1.47 1mqwA1 VAL 46 H 0.15 0.59 0.36 -0.55 8.24 8.79 1mqwA1 VAL 46 HA 0.03 0.16 0.98 -0.75 4.13 4.54 1mqwA1 VAL 46 HB 0.29 0.07 0.12 -0.04 2.12 2.57 1mqwA1 VAL 46 HG13 0.17 -0.02 -0.14 -0.04 0.97 0.95 1mqwA1 VAL 46 HG23 0.13 0.01 -0.14 -0.04 0.95 0.91 1mqwA1 ALA 47 H 0.07 0.61 0.44 -0.55 8.40 8.98 1mqwA1 ALA 47 HA 0.10 0.29 1.01 -0.75 4.34 4.99 1mqwA1 ALA 47 HB3 0.04 -0.03 -0.08 -0.04 1.41 1.30 1mqwA1 ILE 48 H 0.08 0.64 0.24 -0.55 8.25 8.67 1mqwA1 ILE 48 HA 0.15 0.19 1.19 -0.75 4.18 4.96 1mqwA1 ILE 48 HB 0.08 0.02 0.03 -0.04 1.89 1.98 1mqwA1 ILE 48 HG12 0.48 0.02 -0.22 -0.04 1.49 1.72 1mqwA1 ILE 48 HG13 0.38 0.05 -0.47 -0.04 1.21 1.13 1mqwA1 ILE 48 HG23 -0.10 -0.02 -0.29 -0.04 0.93 0.47 1mqwA1 ILE 48 HD13 0.16 0.03 -0.25 -0.04 0.88 0.78 1mqwA1 VAL 49 H 0.01 0.90 0.29 -0.55 8.24 8.89 1mqwA1 VAL 49 HA -0.03 0.17 0.82 -0.75 4.13 4.33 1mqwA1 VAL 49 HB -0.02 0.03 0.28 -0.04 2.12 2.38 1mqwA1 VAL 49 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.81 1mqwA1 VAL 49 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 1mqwA1 ALA 50 H -0.09 0.31 0.01 -0.55 8.40 8.08 1mqwA1 ALA 50 HA -0.16 0.19 0.89 -0.75 4.34 4.50 1mqwA1 ALA 50 HB3 -0.08 -0.00 0.05 -0.04 1.41 1.33 1mqwA1 MET 51 H -0.05 0.43 0.25 -0.55 8.47 8.55 1mqwA1 MET 51 HA 0.11 0.31 0.89 -0.75 4.52 5.08 1mqwA1 MET 51 HB2 0.02 -0.03 -0.06 -0.04 2.15 2.04 1mqwA1 MET 51 HB3 -0.00 -0.02 0.09 -0.04 2.03 2.06 1mqwA1 MET 51 HG2 0.04 0.10 -0.23 -0.04 2.63 2.50 1mqwA1 MET 51 HG3 0.07 -0.07 -0.08 -0.04 2.56 2.44 1mqwA1 MET 51 HE3 -0.00 -0.00 -0.06 -0.04 2.10 1.99 1mqwA1 ASP 52 H 0.24 0.62 0.35 -0.55 8.40 9.06 1mqwA1 ASP 52 HA 0.06 0.12 0.78 -0.75 4.63 4.84 1mqwA1 ASP 52 HB2 -0.06 -0.03 0.17 -0.04 2.71 2.75 1mqwA1 ASP 52 HB3 0.16 0.15 0.05 -0.04 2.70 3.02 1mqwA1 ASP 53 H -0.02 0.18 0.19 -0.55 8.40 8.21 1mqwA1 ASN 54 H -0.01 -0.06 -0.52 -0.55 8.53 7.39 1mqwA1 ASN 54 HA -0.01 0.31 0.99 -0.75 4.76 5.30 1mqwA1 ASN 54 HB2 -0.04 -0.07 -0.00 -0.04 2.88 2.73 1mqwA1 ASN 54 HB3 -0.02 0.04 0.15 -0.04 2.79 2.92 1mqwA1 ASN 54 HD21 -0.06 0.04 -0.06 -0.04 7.03 6.91 1mqwA1 ASN 54 HD22 -0.09 -0.03 -0.05 -0.04 7.74 7.53 1mqwA1 GLY 55 H 0.04 0.54 -0.01 -0.55 8.43 8.45 1mqwA1 GLY 55 HA2 0.05 0.08 0.32 -0.51 4.01 3.96 1mqwA1 GLY 55 HA3 0.04 0.13 0.61 -0.51 4.01 4.28 1mqwA1 ASN 56 H 0.12 -0.05 -0.04 -0.55 8.53 8.02 1mqwA1 ASN 56 HA 0.19 0.25 0.90 -0.75 4.76 5.35 1mqwA1 ASN 56 HB2 0.26 -0.08 -0.04 -0.04 2.88 2.98 1mqwA1 ASN 56 HB3 0.49 0.04 -0.11 -0.04 2.79 3.16 1mqwA1 ASN 56 HD21 -0.03 0.08 -0.11 -0.04 7.03 6.92 1mqwA1 ASN 56 HD22 -0.08 -0.07 -0.10 -0.04 7.74 7.45 1mqwA1 ILE 57 H 0.24 0.53 0.36 -0.55 8.25 8.83 1mqwA1 ILE 57 HA 0.02 0.43 1.00 -0.75 4.18 4.87 1mqwA1 ILE 57 HB -0.07 0.04 0.02 -0.04 1.89 1.84 1mqwA1 ILE 57 HG12 0.06 0.03 -0.00 -0.04 1.49 1.53 1mqwA1 ILE 57 HG13 -0.02 -0.00 -0.32 -0.04 1.21 0.83 1mqwA1 ILE 57 HG23 0.05 -0.02 -0.37 -0.04 0.93 0.56 1mqwA1 ILE 57 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.69 1mqwA1 PRO 58 HA -0.79 0.20 0.87 -0.51 4.44 4.21 1mqwA1 PRO 58 HB2 -0.49 0.07 -0.00 -0.04 2.28 1.82 1mqwA1 PRO 58 HB3 -1.68 0.00 0.03 -0.04 2.02 0.33 1mqwA1 PRO 58 HG2 -0.28 0.00 0.21 -0.04 2.03 1.92 1mqwA1 PRO 58 HG3 -0.37 0.04 0.09 -0.04 2.03 1.75 1mqwA1 PRO 58 HD2 -0.28 0.01 0.38 -0.04 3.68 3.76 1mqwA1 PRO 58 HD3 -0.81 0.18 0.25 -0.04 3.65 3.22 1mqwA1 MET 59 H 0.03 0.52 0.42 -0.55 8.47 8.89 1mqwA1 MET 59 HA 0.06 0.22 1.03 -0.75 4.52 5.07 1mqwA1 MET 59 HB2 0.25 -0.02 0.04 -0.04 2.15 2.37 1mqwA1 MET 59 HB3 0.32 0.01 0.05 -0.04 2.03 2.37 1mqwA1 MET 59 HG2 -0.01 0.09 -0.16 -0.04 2.63 2.50 1mqwA1 MET 59 HG3 -0.03 -0.03 -0.38 -0.04 2.56 2.08 1mqwA1 MET 59 HE3 0.01 0.01 -0.30 -0.04 2.10 1.78 1mqwA1 VAL 60 H 0.14 0.59 0.30 -0.55 8.24 8.72 1mqwA1 VAL 60 HA 0.10 0.30 1.19 -0.75 4.13 4.97 1mqwA1 VAL 60 HB -0.00 0.07 0.00 -0.04 2.12 2.14 1mqwA1 VAL 60 HG13 0.04 0.01 -0.19 -0.04 0.97 0.79 1mqwA1 VAL 60 HG23 0.02 -0.03 -0.16 -0.04 0.95 0.74 1mqwA1 TYR 61 H -0.18 0.57 0.13 -0.55 8.29 8.26 1mqwA1 TYR 61 HA -0.94 0.24 0.76 -0.75 4.56 3.87 1mqwA1 TYR 61 HB2 -1.87 0.01 -0.08 -0.04 3.06 1.07 1mqwA1 TYR 61 HB3 -0.53 -0.08 0.17 -0.04 2.98 2.50 1mqwA1 TYR 61 HD2 -1.10 0.01 -0.22 -0.04 7.15 5.80 1mqwA1 TYR 61 HE2 -0.11 0.04 -0.14 -0.04 6.85 6.59 1mqwA1 GLN 62 H -0.29 0.59 0.21 -0.55 8.47 8.43 1mqwA1 GLN 62 HA -0.14 0.20 1.04 -0.75 4.36 4.70 1mqwA1 GLN 62 HB2 -0.06 0.03 -0.12 -0.04 2.15 1.96 1mqwA1 GLN 62 HB3 -0.07 -0.04 0.03 -0.04 2.02 1.89 1mqwA1 GLN 62 HG2 -0.01 0.10 -0.22 -0.04 2.40 2.23 1mqwA1 GLN 62 HG3 0.01 0.06 0.03 -0.04 2.39 2.44 1mqwA1 GLN 62 HE21 0.05 -0.01 -0.03 -0.04 6.97 6.94 1mqwA1 GLN 62 HE22 0.05 -0.08 -0.14 -0.04 7.69 7.48 1mqwA1 TYR 63 H 0.02 0.21 0.14 -0.55 8.29 8.11 1mqwA1 TYR 63 HA -0.17 0.08 0.35 -0.75 4.56 4.05 1mqwA1 TYR 63 HB2 -0.11 0.06 -0.03 -0.04 3.06 2.95 1mqwA1 TYR 63 HB3 -0.05 -0.01 0.10 -0.04 2.98 2.97 1mqwA1 TYR 63 HD2 -0.02 -0.04 -0.26 -0.04 7.15 6.78 1mqwA1 TYR 63 HE2 0.07 0.05 -0.29 -0.04 6.85 6.64 1mqwA1 ARG 64 H -0.56 0.94 0.32 -0.55 8.46 8.61 1mqwA1 ARG 64 HA -0.17 0.12 0.92 -0.75 4.34 4.45 1mqwA1 ARG 64 HB2 -0.05 0.12 0.21 -0.04 1.90 2.15 1mqwA1 ARG 64 HB3 -0.05 -0.13 0.06 -0.04 1.80 1.63 1mqwA1 ARG 64 HG2 -0.08 0.16 -0.15 -0.04 1.67 1.56 1mqwA1 ARG 64 HG3 0.05 -0.03 -0.02 -0.04 1.67 1.62 1mqwA1 ARG 64 HD2 0.00 -0.08 0.02 -0.04 3.22 3.12 1mqwA1 ARG 64 HD3 -0.03 0.13 -0.01 -0.04 3.22 3.27 1mqwA1 HIS 65 H -0.06 0.23 0.10 -0.55 8.41 8.13 1mqwA1 HIS 65 HA -0.23 0.10 0.40 -0.75 4.63 4.15 1mqwA1 HIS 65 HB2 0.19 0.03 0.09 -0.04 3.26 3.54 1mqwA1 HIS 65 HB3 -0.01 -0.02 0.09 -0.04 3.20 3.21 1mqwA1 HIS 65 HD2 0.20 0.01 0.04 -0.04 6.97 7.18 1mqwA1 HIS 65 HE1 0.01 0.02 -0.04 -0.04 7.75 7.69 1mqwA1 THR 66 H -0.18 0.03 -0.21 -0.55 8.28 7.37 1mqwA1 THR 66 HA -0.33 0.10 0.35 -0.75 4.39 3.76 1mqwA1 THR 66 HB -0.59 0.07 -0.01 -0.04 4.32 3.75 1mqwA1 THR 66 HG23 -0.13 -0.01 0.02 -0.04 1.22 1.06 1mqwA1 TYR 67 H -0.24 0.16 -0.36 -0.55 8.29 7.30 1mqwA1 TYR 67 HA -0.11 0.23 0.83 -0.75 4.56 4.76 1mqwA1 TYR 67 HB2 -0.15 0.01 -0.00 -0.04 3.06 2.88 1mqwA1 TYR 67 HB3 -0.08 0.04 0.03 -0.04 2.98 2.93 1mqwA1 TYR 67 HD2 -0.08 0.03 -0.04 -0.04 7.15 7.02 1mqwA1 TYR 67 HE2 -0.04 -0.02 -0.06 -0.04 6.85 6.69 1mqwA1 GLY 68 H -0.24 0.10 -0.09 -0.55 8.43 7.67 1mqwA1 GLY 68 HA2 0.06 -0.06 0.30 -0.51 4.01 3.81 1mqwA1 GLY 68 HA3 0.03 0.08 0.42 -0.51 4.01 4.02 1mqwA1 ARG 69 H -0.29 0.31 -0.03 -0.55 8.46 7.90 1mqwA1 ARG 69 HA 0.12 0.09 0.44 -0.75 4.34 4.24 1mqwA1 ARG 69 HB2 0.02 -0.04 0.11 -0.04 1.90 1.95 1mqwA1 ARG 69 HB3 0.04 0.21 -0.26 -0.04 1.80 1.74 1mqwA1 ARG 69 HG2 0.00 -0.06 -0.32 -0.04 1.67 1.25 1mqwA1 ARG 69 HG3 -0.05 0.01 -0.40 -0.04 1.67 1.19 1mqwA1 ARG 69 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 1mqwA1 ARG 69 HD3 0.01 0.06 -0.10 -0.04 3.22 3.15 1mqwA1 ARG 70 H -0.10 0.21 0.10 -0.55 8.46 8.11 1mqwA1 ARG 70 HA -0.31 0.17 0.74 -0.75 4.34 4.18 1mqwA1 ARG 70 HB2 -1.05 0.02 -0.04 -0.04 1.90 0.80 1mqwA1 ARG 70 HB3 -1.42 0.03 -0.37 -0.04 1.80 -0.00 1mqwA1 ARG 70 HG2 -0.19 -0.07 -0.30 -0.04 1.67 1.07 1mqwA1 ARG 70 HG3 -0.02 -0.09 -0.16 -0.04 1.67 1.35 1mqwA1 ARG 70 HD2 -0.28 0.01 -0.09 -0.04 3.22 2.83 1mqwA1 ARG 70 HD3 -0.25 0.11 -0.13 -0.04 3.22 2.90 1mqwA1 LEU 71 H -0.31 0.65 0.30 -0.55 8.37 8.47 1mqwA1 LEU 71 HA -0.01 0.22 0.90 -0.75 4.35 4.71 1mqwA1 LEU 71 HB2 -0.06 -0.02 -0.00 -0.04 1.64 1.52 1mqwA1 LEU 71 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.58 1mqwA1 LEU 71 HG -0.07 0.03 -0.13 -0.04 1.64 1.42 1mqwA1 LEU 71 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 1mqwA1 LEU 71 HD23 -0.13 0.05 -0.21 -0.04 0.89 0.56 1mqwA1 TRP 72 H 0.28 0.19 0.22 -0.55 7.97 8.11 1mqwA1 TRP 72 HA 0.16 0.30 0.85 -0.75 4.62 5.17 1mqwA1 TRP 72 HB2 -0.02 0.03 0.23 -0.04 3.23 3.43 1mqwA1 TRP 72 HB3 -0.08 0.00 -0.03 -0.04 3.23 3.08 1mqwA1 TRP 72 HD1 0.09 0.12 0.04 -0.04 7.22 7.42 1mqwA1 TRP 72 HE1 -0.38 0.01 -0.07 -0.04 10.20 9.71 1mqwA1 TRP 72 HE3 0.04 0.01 -0.28 -0.04 7.59 7.31 1mqwA1 TRP 72 HZ2 -0.31 0.01 -0.11 -0.04 7.44 6.99 1mqwA1 TRP 72 HZ3 0.19 0.07 -0.25 -0.04 7.13 7.11 1mqwA1 TRP 72 HH2 0.05 0.03 -0.25 -0.04 7.19 6.98 1mqwA1 GLU 73 H 0.15 0.81 0.42 -0.55 8.60 9.44 1mqwA1 GLU 73 HA 0.08 0.05 0.89 -0.75 4.29 4.55 1mqwA1 GLU 73 HB2 0.04 0.15 -0.03 -0.04 2.09 2.20 1mqwA1 GLU 73 HB3 0.04 -0.16 0.10 -0.04 1.99 1.94 1mqwA1 GLU 73 HG2 0.03 -0.04 -0.56 -0.04 2.34 1.73 1mqwA1 GLU 73 HG3 -0.01 0.23 -0.34 -0.04 2.34 2.17 1mqwA1 LEU 74 H 0.04 -0.02 0.12 -0.55 8.37 7.96 1mqwA1 LEU 74 HA 0.02 0.28 0.82 -0.75 4.35 4.71 1mqwA1 LEU 74 HB2 0.03 -0.15 -0.03 -0.04 1.64 1.45 1mqwA1 LEU 74 HB3 0.02 0.25 0.11 -0.04 1.64 1.99 1mqwA1 LEU 74 HG 0.01 -0.17 -0.03 -0.04 1.64 1.41 1mqwA1 LEU 74 HD13 0.00 -0.02 -0.20 -0.04 0.93 0.67 1mqwA1 LEU 74 HD23 -0.02 0.06 -0.00 -0.04 0.89 0.90 1mqwA1 PRO 75 HA 0.04 0.07 0.49 -0.51 4.44 4.53 1mqwA1 PRO 75 HB2 0.06 -0.07 0.07 -0.04 2.28 2.30 1mqwA1 PRO 75 HB3 0.05 0.08 0.05 -0.04 2.02 2.15 1mqwA1 PRO 75 HG2 -0.02 0.03 0.09 -0.04 2.03 2.08 1mqwA1 PRO 75 HG3 -0.00 0.05 -0.03 -0.04 2.03 2.01 1mqwA1 PRO 75 HD2 -0.00 0.41 0.44 -0.04 3.68 4.48 1mqwA1 PRO 75 HD3 -0.02 0.30 0.37 -0.04 3.65 4.27 1mqwA1 ALA 76 H 0.06 0.26 0.23 -0.55 8.40 8.41 1mqwA1 ALA 76 HA 0.09 0.12 0.62 -0.75 4.34 4.41 1mqwA1 ALA 76 HB3 0.07 -0.01 -0.06 -0.04 1.41 1.37 1mqwA1 GLY 77 H 0.10 0.52 0.33 -0.55 8.43 8.84 1mqwA1 GLY 77 HA2 0.07 0.10 0.83 -0.51 4.01 4.50 1mqwA1 GLY 77 HA3 0.06 0.09 0.32 -0.51 4.01 3.96 1mqwA1 LEU 78 H 0.07 0.12 0.20 -0.55 8.37 8.20 1mqwA1 LEU 78 HA 0.16 0.14 0.65 -0.75 4.35 4.55 1mqwA1 LEU 78 HB2 0.00 -0.02 0.11 -0.04 1.64 1.69 1mqwA1 LEU 78 HB3 0.06 0.04 0.06 -0.04 1.64 1.76 1mqwA1 LEU 78 HG 0.11 -0.02 0.09 -0.04 1.64 1.78 1mqwA1 LEU 78 HD13 0.12 0.01 0.04 -0.04 0.93 1.07 1mqwA1 LEU 78 HD23 0.23 -0.00 0.01 -0.04 0.89 1.09 1mqwA1 LEU 79 H 0.14 0.58 0.11 -0.55 8.37 8.65 1mqwA1 LEU 79 HA -0.00 0.12 0.61 -0.75 4.35 4.33 1mqwA1 LEU 79 HB2 0.16 0.09 -0.06 -0.04 1.64 1.80 1mqwA1 LEU 79 HB3 0.07 0.03 0.11 -0.04 1.64 1.81 1mqwA1 LEU 79 HG 0.28 -0.08 -0.34 -0.04 1.64 1.46 1mqwA1 LEU 79 HD13 0.27 0.04 -0.00 -0.04 0.93 1.20 1mqwA1 LEU 79 HD23 0.16 0.01 -0.11 -0.04 0.89 0.92 1mqwA1 ASP 80 H -0.23 0.36 -0.61 -0.55 8.40 7.36 1mqwA1 ASP 80 HA -1.54 0.18 0.65 -0.75 4.63 3.16 1mqwA1 ASP 80 HB2 -0.43 0.05 0.16 -0.04 2.71 2.45 1mqwA1 ASP 80 HB3 -0.58 -0.06 0.01 -0.04 2.70 2.03 1mqwA1 VAL 81 H -0.18 0.12 -0.42 -0.55 8.24 7.21 1mqwA1 VAL 81 HA -0.12 0.20 0.88 -0.75 4.13 4.34 1mqwA1 VAL 81 HB -0.08 -0.04 0.12 -0.04 2.12 2.08 1mqwA1 VAL 81 HG13 -0.06 0.03 -0.10 -0.04 0.97 0.80 1mqwA1 VAL 81 HG23 -0.08 -0.00 -0.09 -0.04 0.95 0.73 1mqwA1 ALA 82 H -0.09 0.21 -0.05 -0.55 8.40 7.93 1mqwA1 ALA 82 HA -0.03 0.02 0.33 -0.75 4.34 3.90 1mqwA1 ALA 82 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 1mqwA1 GLY 83 H -0.02 0.12 0.13 -0.55 8.43 8.13 1mqwA1 GLY 83 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.80 1mqwA1 GLY 83 HA3 -0.02 0.12 0.53 -0.51 4.01 4.12 1mqwA1 GLU 84 H -0.05 0.65 -0.36 -0.55 8.60 8.29 1mqwA1 GLU 84 HA -0.07 0.09 0.49 -0.75 4.29 4.05 1mqwA1 GLU 84 HB2 -0.06 0.00 0.01 -0.04 2.09 2.00 1mqwA1 GLU 84 HB3 -0.06 -0.03 0.08 -0.04 1.99 1.94 1mqwA1 GLU 84 HG2 -0.10 0.07 -0.23 -0.04 2.34 2.04 1mqwA1 GLU 84 HG3 -0.09 0.00 -0.03 -0.04 2.34 2.18 1mqwA1 PRO 85 HA -0.05 0.18 0.48 -0.51 4.44 4.53 1mqwA1 PRO 85 HB2 -0.59 -0.18 0.07 -0.04 2.28 1.54 1mqwA1 PRO 85 HB3 -0.22 0.07 0.11 -0.04 2.02 1.94 1mqwA1 PRO 85 HG2 -0.12 0.02 0.10 -0.04 2.03 1.99 1mqwA1 PRO 85 HG3 -0.06 0.14 0.10 -0.04 2.03 2.17 1mqwA1 PRO 85 HD2 -0.15 -0.01 0.21 -0.04 3.68 3.70 1mqwA1 PRO 85 HD3 -0.08 0.33 0.34 -0.04 3.65 4.19 1mqwA1 PRO 86 HA 0.09 0.09 0.40 -0.51 4.44 4.51 1mqwA1 PRO 86 HB2 0.33 0.02 0.08 -0.04 2.28 2.66 1mqwA1 PRO 86 HB3 0.37 0.04 0.07 -0.04 2.02 2.46 1mqwA1 PRO 86 HG2 0.41 0.08 0.10 -0.04 2.03 2.58 1mqwA1 PRO 86 HG3 0.29 0.11 0.10 -0.04 2.03 2.49 1mqwA1 PRO 86 HD2 0.13 0.09 0.21 -0.04 3.68 4.06 1mqwA1 PRO 86 HD3 0.07 0.23 0.25 -0.04 3.65 4.16 1mqwA1 HIS 87 H -0.15 0.21 -0.13 -0.55 8.41 7.79 1mqwA1 HIS 87 HA -0.70 0.09 0.45 -0.75 4.63 3.72 1mqwA1 HIS 87 HB2 -0.57 0.03 0.04 -0.04 3.26 2.72 1mqwA1 HIS 87 HB3 -0.25 0.06 0.04 -0.04 3.20 3.00 1mqwA1 HIS 87 HD2 0.04 0.04 0.02 -0.04 6.97 7.03 1mqwA1 HIS 87 HE1 -0.08 0.04 -0.04 -0.04 7.75 7.62 1mqwA1 LEU 88 H -0.52 0.28 -0.49 -0.55 8.37 7.09 1mqwA1 LEU 88 HA -0.32 0.10 0.56 -0.75 4.35 3.93 1mqwA1 LEU 88 HB2 -0.30 -0.02 0.04 -0.04 1.64 1.32 1mqwA1 LEU 88 HB3 -0.26 0.23 0.09 -0.04 1.64 1.67 1mqwA1 LEU 88 HG -0.13 0.00 -0.22 -0.04 1.64 1.25 1mqwA1 LEU 88 HD13 -0.13 -0.02 0.03 -0.04 0.93 0.77 1mqwA1 LEU 88 HD23 -0.11 0.01 -0.00 -0.04 0.89 0.75 1mqwA1 THR 89 H -0.17 0.46 -0.09 -0.55 8.28 7.94 1mqwA1 THR 89 HA -0.07 0.02 0.32 -0.75 4.39 3.91 1mqwA1 THR 89 HB 0.01 0.14 0.06 -0.04 4.32 4.49 1mqwA1 THR 89 HG23 0.02 -0.02 -0.14 -0.04 1.22 1.04 1mqwA1 ALA 90 H -0.18 0.42 -0.39 -0.55 8.40 7.71 1mqwA1 ALA 90 HA 0.07 0.01 0.27 -0.75 4.34 3.93 1mqwA1 ALA 90 HB3 -0.19 0.04 0.00 -0.04 1.41 1.22 1mqwA1 ALA 91 H -0.58 0.49 -0.13 -0.55 8.40 7.63 1mqwA1 ALA 91 HA 0.09 -0.01 0.35 -0.75 4.34 4.02 1mqwA1 ALA 91 HB3 -0.48 0.02 0.11 -0.04 1.41 1.03 1mqwA1 ARG 92 H -0.11 0.67 -0.27 -0.55 8.46 8.20 1mqwA1 ARG 92 HA -0.01 0.03 0.39 -0.75 4.34 4.00 1mqwA1 ARG 92 HB2 -0.06 0.06 0.07 -0.04 1.90 1.92 1mqwA1 ARG 92 HB3 -0.04 0.06 0.11 -0.04 1.80 1.89 1mqwA1 ARG 92 HG2 -0.00 -0.03 -0.21 -0.04 1.67 1.38 1mqwA1 ARG 92 HG3 -0.02 -0.01 -0.00 -0.04 1.67 1.59 1mqwA1 ARG 92 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1mqwA1 ARG 92 HD3 -0.04 -0.00 -0.05 -0.04 3.22 3.09 1mqwA1 GLU 93 H 0.01 0.58 -0.15 -0.55 8.60 8.49 1mqwA1 GLU 93 HA 0.04 -0.01 0.40 -0.75 4.29 3.98 1mqwA1 GLU 93 HB2 0.07 0.13 0.04 -0.04 2.09 2.29 1mqwA1 GLU 93 HB3 0.06 -0.09 -0.15 -0.04 1.99 1.77 1mqwA1 GLU 93 HG2 0.02 0.04 0.05 -0.04 2.34 2.40 1mqwA1 GLU 93 HG3 0.04 -0.07 -0.06 -0.04 2.34 2.22 1mqwA1 LEU 94 H 0.13 0.64 -0.21 -0.55 8.37 8.39 1mqwA1 LEU 94 HA 0.11 -0.04 0.38 -0.75 4.35 4.04 1mqwA1 LEU 94 HB2 0.32 -0.00 -0.01 -0.04 1.64 1.90 1mqwA1 LEU 94 HB3 0.28 0.15 0.08 -0.04 1.64 2.11 1mqwA1 LEU 94 HG 0.12 -0.02 -0.28 -0.04 1.64 1.42 1mqwA1 LEU 94 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.87 1mqwA1 LEU 94 HD23 0.11 -0.01 -0.24 -0.04 0.89 0.71 1mqwA1 ARG 95 H 0.11 0.47 -0.15 -0.55 8.46 8.33 1mqwA1 ARG 95 HA 0.09 -0.09 0.45 -0.75 4.34 4.04 1mqwA1 ARG 95 HB2 0.08 0.07 0.17 -0.04 1.90 2.19 1mqwA1 ARG 95 HB3 0.05 0.07 0.17 -0.04 1.80 2.05 1mqwA1 ARG 95 HG2 0.06 0.12 -0.12 -0.04 1.67 1.69 1mqwA1 ARG 95 HG3 0.07 -0.05 -0.12 -0.04 1.67 1.53 1mqwA1 ARG 95 HD2 0.04 -0.06 -0.07 -0.04 3.22 3.09 1mqwA1 ARG 95 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 1mqwA1 GLU 96 H 0.05 0.48 -0.05 -0.55 8.60 8.54 1mqwA1 GLU 96 HA 0.05 0.05 0.47 -0.75 4.29 4.10 1mqwA1 GLU 96 HB2 0.04 -0.01 0.08 -0.04 2.09 2.16 1mqwA1 GLU 96 HB3 0.04 -0.06 0.01 -0.04 1.99 1.94 1mqwA1 GLU 96 HG2 0.03 -0.05 0.03 -0.04 2.34 2.30 1mqwA1 GLU 96 HG3 0.03 0.55 0.10 -0.04 2.34 2.98 1mqwA1 GLU 97 H 0.06 0.58 -0.14 -0.55 8.60 8.56 1mqwA1 GLU 97 HA 0.05 0.14 0.70 -0.75 4.29 4.42 1mqwA1 GLU 97 HB2 0.05 0.05 0.13 -0.04 2.09 2.28 1mqwA1 GLU 97 HB3 0.04 -0.06 0.01 -0.04 1.99 1.94 1mqwA1 GLU 97 HG2 0.05 -0.02 -0.02 -0.04 2.34 2.30 1mqwA1 GLU 97 HG3 0.05 0.09 0.07 -0.04 2.34 2.51 1mqwA1 VAL 98 H 0.06 0.59 0.08 -0.55 8.24 8.42 1mqwA1 VAL 98 HA 0.06 0.25 0.93 -0.75 4.13 4.60 1mqwA1 VAL 98 HB 0.00 -0.05 0.11 -0.04 2.12 2.14 1mqwA1 VAL 98 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.66 1mqwA1 VAL 98 HG23 0.01 -0.03 -0.00 -0.04 0.95 0.89 1mqwA1 GLY 99 H 0.07 0.27 -0.23 -0.55 8.43 7.99 1mqwA1 GLY 99 HA2 0.07 0.35 0.33 -0.51 4.01 4.26 1mqwA1 GLY 99 HA3 0.08 -0.03 0.28 -0.51 4.01 3.83 1mqwA1 LEU 100 H 0.10 0.17 -0.24 -0.55 8.37 7.86 1mqwA1 LEU 100 HA 0.12 0.28 1.10 -0.75 4.35 5.09 1mqwA1 LEU 100 HB2 0.11 -0.07 -0.18 -0.04 1.64 1.46 1mqwA1 LEU 100 HB3 0.12 -0.09 -0.09 -0.04 1.64 1.54 1mqwA1 LEU 100 HG 0.19 0.36 -0.32 -0.04 1.64 1.83 1mqwA1 LEU 100 HD13 0.18 -0.04 -0.09 -0.04 0.93 0.94 1mqwA1 LEU 100 HD23 0.27 -0.01 -0.11 -0.04 0.89 1.00 1mqwA1 GLN 101 H 0.11 0.53 0.33 -0.55 8.47 8.88 1mqwA1 GLN 101 HA 0.19 0.10 0.72 -0.75 4.36 4.62 1mqwA1 GLN 101 HB2 0.09 0.02 -0.16 -0.04 2.15 2.05 1mqwA1 GLN 101 HB3 0.10 -0.03 -0.06 -0.04 2.02 1.99 1mqwA1 GLN 101 HG2 0.12 0.01 -0.05 -0.04 2.40 2.44 1mqwA1 GLN 101 HG3 0.12 0.06 0.05 -0.04 2.39 2.58 1mqwA1 GLN 101 HE21 0.04 -0.03 -0.07 -0.04 6.97 6.88 1mqwA1 GLN 101 HE22 0.06 0.05 -0.06 -0.04 7.69 7.70 1mqwA1 ALA 102 H 0.36 0.20 0.10 -0.55 8.40 8.51 1mqwA1 ALA 102 HA 0.04 0.34 0.88 -0.75 4.34 4.84 1mqwA1 ALA 102 HB3 -0.32 0.04 -0.11 -0.04 1.41 0.98 1mqwA1 SER 103 H 0.04 0.52 0.31 -0.55 8.46 8.78 1mqwA1 SER 103 HA 0.15 0.10 0.66 -0.75 4.49 4.64 1mqwA1 SER 103 HB2 0.06 -0.04 0.14 -0.04 3.95 4.07 1mqwA1 SER 103 HB3 0.06 0.02 0.10 -0.04 3.93 4.07 1mqwA1 THR 104 H -0.04 0.39 -0.01 -0.55 8.28 8.08 1mqwA1 THR 104 HA 0.13 0.19 0.94 -0.75 4.39 4.90 1mqwA1 THR 104 HB -0.05 -0.12 -0.01 -0.04 4.32 4.10 1mqwA1 THR 104 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 1mqwA1 TRP 105 H 0.25 0.24 0.14 -0.55 7.97 8.05 1mqwA1 TRP 105 HA 0.02 0.26 1.03 -0.75 4.62 5.19 1mqwA1 TRP 105 HB2 -0.05 -0.03 0.07 -0.04 3.23 3.18 1mqwA1 TRP 105 HB3 -0.06 -0.00 -0.04 -0.04 3.23 3.08 1mqwA1 TRP 105 HD1 -0.02 -0.02 -0.50 -0.04 7.22 6.64 1mqwA1 TRP 105 HE1 -0.01 0.20 -0.02 -0.04 10.20 10.33 1mqwA1 TRP 105 HE3 -0.28 -0.00 -0.08 -0.04 7.59 7.19 1mqwA1 TRP 105 HZ2 -0.02 -0.00 -0.04 -0.04 7.44 7.34 1mqwA1 TRP 105 HZ3 -0.13 -0.02 -0.16 -0.04 7.13 6.77 1mqwA1 TRP 105 HH2 -0.04 0.06 -0.35 -0.04 7.19 6.82 1mqwA1 GLN 106 H 0.15 0.54 0.32 -0.55 8.47 8.93 1mqwA1 GLN 106 HA 0.15 0.10 0.87 -0.75 4.36 4.72 1mqwA1 GLN 106 HB2 0.05 -0.05 -0.02 -0.04 2.15 2.09 1mqwA1 GLN 106 HB3 0.05 0.24 0.11 -0.04 2.02 2.38 1mqwA1 GLN 106 HG2 0.06 0.04 -0.28 -0.04 2.40 2.18 1mqwA1 GLN 106 HG3 0.04 -0.06 -0.30 -0.04 2.39 2.03 1mqwA1 GLN 106 HE21 -0.00 0.03 -0.08 -0.04 6.97 6.88 1mqwA1 GLN 106 HE22 -0.01 -0.01 -0.12 -0.04 7.69 7.50 1mqwA1 VAL 107 H 0.07 0.81 0.16 -0.55 8.24 8.73 1mqwA1 VAL 107 HA -0.08 0.04 0.73 -0.75 4.13 4.07 1mqwA1 VAL 107 HB -0.02 0.05 -0.03 -0.04 2.12 2.07 1mqwA1 VAL 107 HG13 -0.16 0.00 -0.31 -0.04 0.97 0.46 1mqwA1 VAL 107 HG23 -0.09 -0.02 -0.10 -0.04 0.95 0.70 1mqwA1 LEU 108 H -0.12 0.51 0.41 -0.55 8.37 8.63 1mqwA1 LEU 108 HA -0.02 0.13 0.75 -0.75 4.35 4.45 1mqwA1 LEU 108 HB2 -0.01 -0.08 -0.17 -0.04 1.64 1.34 1mqwA1 LEU 108 HB3 -0.05 0.08 -0.01 -0.04 1.64 1.62 1mqwA1 LEU 108 HG -0.02 0.01 -0.35 -0.04 1.64 1.24 1mqwA1 LEU 108 HD13 -0.00 0.00 -0.22 -0.04 0.93 0.67 1mqwA1 LEU 108 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 1mqwA1 VAL 109 H -0.13 0.40 0.27 -0.55 8.24 8.23 1mqwA1 VAL 109 HA -0.07 0.15 0.58 -0.75 4.13 4.04 1mqwA1 VAL 109 HB -0.03 0.13 -0.23 -0.04 2.12 1.95 1mqwA1 VAL 109 HG13 -0.05 -0.04 -0.27 -0.04 0.97 0.57 1mqwA1 VAL 109 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.81 1mqwA1 ASP 110 H -0.07 0.26 0.18 -0.55 8.40 8.22 1mqwA1 ASP 110 HA -0.22 0.22 1.13 -0.75 4.63 5.01 1mqwA1 ASP 110 HB2 -0.01 0.01 0.08 -0.04 2.71 2.74 1mqwA1 ASP 110 HB3 0.00 -0.02 -0.03 -0.04 2.70 2.62 1mqwA1 LEU 111 H 0.01 0.64 0.34 -0.55 8.37 8.81 1mqwA1 LEU 111 HA 0.02 0.22 0.89 -0.75 4.35 4.73 1mqwA1 LEU 111 HB2 0.00 0.07 -0.08 -0.04 1.64 1.60 1mqwA1 LEU 111 HB3 -0.01 0.05 -0.21 -0.04 1.64 1.43 1mqwA1 LEU 111 HG 0.01 -0.14 -0.13 -0.04 1.64 1.35 1mqwA1 LEU 111 HD13 -0.00 0.01 -0.28 -0.04 0.93 0.61 1mqwA1 LEU 111 HD23 -0.02 0.04 -0.09 -0.04 0.89 0.78 1mqwA1 ASP 112 H 0.02 0.28 0.08 -0.55 8.40 8.24 1mqwA1 ASP 112 HA 0.03 0.17 0.87 -0.75 4.63 4.94 1mqwA1 ASP 112 HB2 -0.00 0.00 0.18 -0.04 2.71 2.85 1mqwA1 ASP 112 HB3 -0.03 0.07 0.04 -0.04 2.70 2.74 1mqwA1 THR 113 H -0.04 0.20 -0.07 -0.55 8.28 7.83 1mqwA1 THR 113 HA -0.04 0.04 0.29 -0.75 4.39 3.93 1mqwA1 THR 113 HB -0.09 0.00 -0.09 -0.04 4.32 4.10 1mqwA1 THR 113 HG23 -0.03 -0.00 -0.14 -0.04 1.22 1.01 1mqwA1 ALA 114 H -0.22 0.15 -0.13 -0.55 8.40 7.65 1mqwA1 ALA 114 HA -0.14 0.25 0.83 -0.75 4.34 4.53 1mqwA1 ALA 114 HB3 -0.53 -0.01 0.06 -0.04 1.41 0.89 1mqwA1 PRO 115 HA -0.12 0.18 0.41 -0.51 4.44 4.39 1mqwA1 PRO 115 HB2 -0.05 0.02 -0.00 -0.04 2.28 2.20 1mqwA1 PRO 115 HB3 -0.06 0.05 0.06 -0.04 2.02 2.03 1mqwA1 PRO 115 HG2 -0.04 0.06 0.03 -0.04 2.03 2.04 1mqwA1 PRO 115 HG3 -0.06 0.01 -0.03 -0.04 2.03 1.92 1mqwA1 PRO 115 HD2 -0.06 0.08 0.09 -0.04 3.68 3.75 1mqwA1 PRO 115 HD3 -0.08 0.30 -0.48 -0.04 3.65 3.35 1mqwA1 GLY 116 H -0.06 0.06 -0.31 -0.55 8.43 7.57 1mqwA1 GLY 116 HA2 0.01 0.08 0.36 -0.51 4.01 3.95 1mqwA1 GLY 116 HA3 0.10 -0.01 0.27 -0.51 4.01 3.87 1mqwA1 PHE 117 H -0.40 0.21 -0.15 -0.55 8.34 7.44 1mqwA1 PHE 117 HA -0.05 0.31 0.87 -0.75 4.62 5.00 1mqwA1 PHE 117 HB2 -0.07 -0.01 0.17 -0.04 3.15 3.20 1mqwA1 PHE 117 HB3 -0.05 0.05 -0.18 -0.04 3.06 2.84 1mqwA1 PHE 117 HD2 -0.09 -0.05 -0.12 -0.04 7.28 6.97 1mqwA1 PHE 117 HE2 -0.11 -0.02 -0.04 -0.04 7.38 7.17 1mqwA1 PHE 117 HZ -0.08 -0.02 -0.04 -0.04 7.32 7.14 1mqwA1 SER 118 H -0.40 0.50 0.22 -0.55 8.46 8.23 1mqwA1 SER 118 HA -0.15 0.03 0.99 -0.75 4.49 4.60 1mqwA1 SER 118 HB2 -0.47 0.04 -0.07 -0.04 3.95 3.40 1mqwA1 SER 118 HB3 -0.53 -0.01 0.09 -0.04 3.93 3.44 1mqwA1 ASP 119 H -0.08 0.39 0.27 -0.55 8.40 8.43 1mqwA1 ASP 119 HA -0.08 0.25 0.72 -0.75 4.63 4.77 1mqwA1 ASP 119 HB2 -0.05 0.07 0.18 -0.04 2.71 2.86 1mqwA1 ASP 119 HB3 -0.04 0.03 0.06 -0.04 2.70 2.71 1mqwA1 GLU 120 H -0.13 0.00 -0.16 -0.55 8.60 7.76 1mqwA1 GLU 120 HA 0.02 0.05 0.43 -0.75 4.29 4.04 1mqwA1 GLU 120 HB2 -0.39 -0.03 0.08 -0.04 2.09 1.71 1mqwA1 GLU 120 HB3 -0.27 -0.05 0.03 -0.04 1.99 1.67 1mqwA1 GLU 120 HG2 -0.08 0.06 -0.36 -0.04 2.34 1.92 1mqwA1 GLU 120 HG3 -0.18 -0.07 -0.00 -0.04 2.34 2.05 1mqwA1 SER 121 H 0.10 0.23 0.38 -0.55 8.46 8.62 1mqwA1 SER 121 HA 0.12 0.13 0.89 -0.75 4.49 4.87 1mqwA1 SER 121 HB2 0.03 0.27 -0.07 -0.04 3.95 4.13 1mqwA1 SER 121 HB3 0.08 -0.04 -0.03 -0.04 3.93 3.91 1mqwA1 VAL 122 H 0.20 0.73 0.34 -0.55 8.24 8.96 1mqwA1 VAL 122 HA 0.31 0.35 1.08 -0.75 4.13 5.11 1mqwA1 VAL 122 HB 0.04 -0.02 0.02 -0.04 2.12 2.12 1mqwA1 VAL 122 HG13 0.03 -0.01 -0.42 -0.04 0.97 0.54 1mqwA1 VAL 122 HG23 0.08 -0.04 -0.28 -0.04 0.95 0.67 1mqwA1 ARG 123 H -0.31 0.49 0.36 -0.55 8.46 8.44 1mqwA1 ARG 123 HA -0.59 0.15 1.05 -0.75 4.34 4.19 1mqwA1 ARG 123 HB2 -2.19 0.00 0.04 -0.04 1.90 -0.29 1mqwA1 ARG 123 HB3 -1.27 0.02 0.21 -0.04 1.80 0.72 1mqwA1 ARG 123 HG2 -1.38 -0.06 -0.24 -0.04 1.67 -0.05 1mqwA1 ARG 123 HG3 -0.88 0.06 -0.17 -0.04 1.67 0.64 1mqwA1 ARG 123 HD2 -0.70 -0.02 -0.04 -0.04 3.22 2.42 1mqwA1 ARG 123 HD3 -0.74 0.01 -0.10 -0.04 3.22 2.34 1mqwA1 VAL 124 H -0.30 0.83 0.40 -0.55 8.24 8.61 1mqwA1 VAL 124 HA -0.07 0.14 1.02 -0.75 4.13 4.46 1mqwA1 VAL 124 HB -0.10 -0.03 0.20 -0.04 2.12 2.16 1mqwA1 VAL 124 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 1mqwA1 VAL 124 HG23 -0.05 -0.00 -0.13 -0.04 0.95 0.73 1mqwA1 TYR 125 H 0.21 0.70 0.41 -0.55 8.29 9.06 1mqwA1 TYR 125 HA 0.03 0.07 1.05 -0.75 4.56 4.96 1mqwA1 TYR 125 HB2 0.31 -0.02 0.09 -0.04 3.06 3.40 1mqwA1 TYR 125 HB3 0.31 0.08 0.04 -0.04 2.98 3.37 1mqwA1 TYR 125 HD2 0.17 0.13 -0.10 -0.04 7.15 7.31 1mqwA1 TYR 125 HE2 0.02 0.03 -0.11 -0.04 6.85 6.75 1mqwA1 LEU 126 H 0.13 0.67 0.29 -0.55 8.37 8.90 1mqwA1 LEU 126 HA -0.05 0.28 0.98 -0.75 4.35 4.81 1mqwA1 LEU 126 HB2 -0.01 -0.01 -0.00 -0.04 1.64 1.58 1mqwA1 LEU 126 HB3 0.00 -0.04 0.07 -0.04 1.64 1.63 1mqwA1 LEU 126 HG -0.07 -0.04 -0.33 -0.04 1.64 1.16 1mqwA1 LEU 126 HD13 -0.04 0.07 0.03 -0.04 0.93 0.96 1mqwA1 LEU 126 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 1mqwA1 ALA 127 H -0.27 0.54 0.17 -0.55 8.40 8.30 1mqwA1 ALA 127 HA -0.75 0.31 1.12 -0.75 4.34 4.27 1mqwA1 ALA 127 HB3 -1.25 -0.03 -0.03 -0.04 1.41 0.06 1mqwA1 THR 128 H -0.32 0.54 0.28 -0.55 8.28 8.23 1mqwA1 THR 128 HA -0.09 0.36 0.96 -0.75 4.39 4.87 1mqwA1 THR 128 HB -0.04 -0.08 0.12 -0.04 4.32 4.28 1mqwA1 THR 128 HG23 -0.06 0.03 -0.19 -0.04 1.22 0.96 1mqwA1 GLY 129 H -0.03 0.18 0.18 -0.55 8.43 8.23 1mqwA1 GLY 129 HA2 -0.01 0.05 0.39 -0.51 4.01 3.94 1mqwA1 GLY 129 HA3 -0.01 0.03 0.54 -0.51 4.01 4.06 1mqwA1 LEU 130 H 0.01 -0.01 0.04 -0.55 8.37 7.86 1mqwA1 LEU 130 HA 0.03 0.30 0.53 -0.75 4.35 4.46 1mqwA1 LEU 130 HB2 0.07 -0.09 -0.02 -0.04 1.64 1.56 1mqwA1 LEU 130 HB3 0.12 0.06 -0.08 -0.04 1.64 1.71 1mqwA1 LEU 130 HG 0.04 -0.05 -0.12 -0.04 1.64 1.48 1mqwA1 LEU 130 HD13 0.26 -0.02 -0.41 -0.04 0.93 0.72 1mqwA1 LEU 130 HD23 -0.06 0.05 -0.44 -0.04 0.89 0.40 1mqwA1 ARG 131 H 0.07 0.52 0.39 -0.55 8.46 8.89 1mqwA1 ARG 131 HA 0.03 0.09 0.82 -0.75 4.34 4.53 1mqwA1 ARG 131 HB2 0.05 0.03 -0.13 -0.04 1.90 1.81 1mqwA1 ARG 131 HB3 0.06 -0.05 0.03 -0.04 1.80 1.80 1mqwA1 ARG 131 HG2 0.04 -0.03 -0.13 -0.04 1.67 1.51 1mqwA1 ARG 131 HG3 0.04 0.09 -0.11 -0.04 1.67 1.65 1mqwA1 ARG 131 HD2 0.02 0.04 0.05 -0.04 3.22 3.28 1mqwA1 ARG 131 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.14 1mqwA1 GLU 132 H 0.03 0.13 0.14 -0.55 8.60 8.36 1mqwA1 GLU 132 HA 0.09 0.28 0.91 -0.75 4.29 4.82 1mqwA1 GLU 132 HB2 0.03 -0.07 0.18 -0.04 2.09 2.19 1mqwA1 GLU 132 HB3 0.06 0.12 0.07 -0.04 1.99 2.20 1mqwA1 GLU 132 HG2 0.10 0.09 -0.05 -0.04 2.34 2.43 1mqwA1 GLU 132 HG3 0.02 -0.11 -0.02 -0.04 2.34 2.19 1mqwA1 VAL 133 H 0.08 0.57 0.21 -0.55 8.24 8.54 1mqwA1 VAL 133 HA 0.04 0.10 0.78 -0.75 4.13 4.30 1mqwA1 VAL 133 HB 0.06 0.07 -0.18 -0.04 2.12 2.03 1mqwA1 VAL 133 HG13 0.04 0.02 0.03 -0.04 0.97 1.03 1mqwA1 VAL 133 HG23 0.05 -0.02 -0.32 -0.04 0.95 0.62 1mqwA1 GLY 134 H 0.04 0.02 0.08 -0.55 8.43 8.03 1mqwA1 GLY 134 HA2 0.04 0.05 0.41 -0.51 4.01 4.00 1mqwA1 GLY 134 HA3 0.03 -0.03 0.28 -0.51 4.01 3.78 1mqwA1 ARG 135 H 0.04 0.15 0.18 -0.55 8.46 8.28 1mqwA1 ARG 135 HA 0.05 0.24 0.84 -0.75 4.34 4.70 1mqwA1 ARG 135 HB2 0.06 0.00 -0.04 -0.04 1.90 1.88 1mqwA1 ARG 135 HB3 0.05 -0.09 0.12 -0.04 1.80 1.84 1mqwA1 ARG 135 HG2 0.05 0.09 -0.03 -0.04 1.67 1.74 1mqwA1 ARG 135 HG3 0.05 0.15 0.07 -0.04 1.67 1.90 1mqwA1 ARG 135 HD2 0.06 -0.11 -0.28 -0.04 3.22 2.85 1mqwA1 ARG 135 HD3 0.05 -0.11 -0.06 -0.04 3.22 3.06 1mqwA1 PRO 136 HA 0.03 0.04 0.46 -0.51 4.44 4.46 1mqwA1 PRO 136 HB2 0.04 0.06 -0.06 -0.04 2.28 2.28 1mqwA1 PRO 136 HB3 0.03 -0.04 0.11 -0.04 2.02 2.08 1mqwA1 PRO 136 HG2 0.03 0.00 0.01 -0.04 2.03 2.04 1mqwA1 PRO 136 HG3 0.03 0.01 -0.04 -0.04 2.03 1.98 1mqwA1 PRO 136 HD2 0.04 0.16 0.21 -0.04 3.68 4.05 1mqwA1 PRO 136 HD3 0.04 0.23 0.09 -0.04 3.65 3.97 1mqwA1 GLU 137 H 0.05 0.07 0.14 -0.55 8.60 8.31 1mqwA1 GLU 137 HA 0.02 0.13 0.67 -0.75 4.29 4.36 1mqwA1 GLU 137 HB2 0.02 -0.02 0.12 -0.04 2.09 2.17 1mqwA1 GLU 137 HB3 0.07 -0.05 0.15 -0.04 1.99 2.12 1mqwA1 GLU 137 HG2 -0.07 0.14 -0.12 -0.04 2.34 2.25 1mqwA1 GLU 137 HG3 -0.03 0.02 0.06 -0.04 2.34 2.35 1mqwA1 ALA 138 H 0.02 0.19 0.14 -0.55 8.40 8.20 1mqwA1 ALA 138 HA 0.13 0.09 0.57 -0.75 4.34 4.37 1mqwA1 ALA 138 HB3 0.04 0.01 -0.16 -0.04 1.41 1.26 1mqwA1 HIS 139 H 0.16 0.17 0.16 -0.55 8.41 8.35 1mqwA1 HIS 139 HA -0.12 0.23 0.87 -0.75 4.63 4.85 1mqwA1 HIS 139 HB2 -0.07 -0.01 0.07 -0.04 3.26 3.22 1mqwA1 HIS 139 HB3 -0.43 -0.04 0.05 -0.04 3.20 2.74 1mqwA1 HIS 139 HD2 -0.18 -0.04 0.01 -0.04 6.97 6.72 1mqwA1 HIS 139 HE1 -0.03 0.02 -0.07 -0.04 7.75 7.63 1mqwA1 HIS 140 H -0.24 0.20 0.14 -0.55 8.41 7.97 1mqwA1 HIS 140 HA 0.02 0.11 0.36 -0.75 4.63 4.36 1mqwA1 HIS 140 HB2 0.06 0.12 0.00 -0.04 3.26 3.40 1mqwA1 HIS 140 HB3 0.04 -0.06 0.25 -0.04 3.20 3.38 1mqwA1 HIS 140 HD2 0.06 0.03 -0.07 -0.04 6.97 6.94 1mqwA1 HIS 140 HE1 0.03 0.04 0.03 -0.04 7.75 7.81 1mqwA1 GLU 141 H 0.20 0.14 0.23 -0.55 8.60 8.63 1mqwA1 GLU 141 HA 0.09 0.07 0.44 -0.75 4.29 4.13 1mqwA1 GLU 141 HB2 0.09 0.03 0.12 -0.04 2.09 2.28 1mqwA1 GLU 141 HB3 0.10 0.09 0.15 -0.04 1.99 2.29 1mqwA1 GLU 141 HG2 0.10 -0.07 0.16 -0.04 2.34 2.49 1mqwA1 GLU 141 HG3 0.07 0.01 0.14 -0.04 2.34 2.51 1mqwA1 GLU 142 H 0.11 0.27 -0.15 -0.55 8.60 8.28 1mqwA1 GLU 142 HA 0.04 0.09 0.58 -0.75 4.29 4.26 1mqwA1 GLU 142 HB2 0.08 0.07 0.13 -0.04 2.09 2.33 1mqwA1 GLU 142 HB3 0.06 0.10 0.06 -0.04 1.99 2.16 1mqwA1 GLU 142 HG2 0.06 0.01 0.03 -0.04 2.34 2.40 1mqwA1 GLU 142 HG3 0.08 -0.09 0.09 -0.04 2.34 2.38 1mqwA1 ALA 143 H 0.04 0.28 -0.61 -0.55 8.40 7.56 1mqwA1 ALA 143 HA -0.00 0.10 0.34 -0.75 4.34 4.03 1mqwA1 ALA 143 HB3 -0.05 0.02 -0.18 -0.04 1.41 1.16 1mqwA1 ASP 144 H 0.02 0.09 -0.60 -0.55 8.40 7.36 1mqwA1 ASP 144 HA -0.00 0.17 0.80 -0.75 4.63 4.84 1mqwA1 ASP 144 HB2 -0.02 -0.05 -0.03 -0.04 2.71 2.57 1mqwA1 ASP 144 HB3 0.00 0.04 0.08 -0.04 2.70 2.78 1mqwA1 MET 145 H 0.01 0.09 -0.01 -0.55 8.47 8.02 1mqwA1 MET 145 HA -0.03 0.12 0.64 -0.75 4.52 4.49 1mqwA1 MET 145 HB2 -0.04 -0.01 -0.03 -0.04 2.15 2.04 1mqwA1 MET 145 HB3 -0.02 -0.15 0.20 -0.04 2.03 2.01 1mqwA1 MET 145 HG2 0.02 -0.10 0.29 -0.04 2.63 2.80 1mqwA1 MET 145 HG3 0.02 0.13 0.01 -0.04 2.56 2.68 1mqwA1 MET 145 HE3 0.03 0.02 -0.01 -0.04 2.10 2.10 1mqwA1 THR 146 H -0.01 0.18 0.33 -0.55 8.28 8.22 1mqwA1 THR 146 HA 0.05 0.25 0.85 -0.75 4.39 4.79 1mqwA1 THR 146 HB 0.09 -0.06 0.24 -0.04 4.32 4.55 1mqwA1 THR 146 HG23 0.06 0.04 -0.05 -0.04 1.22 1.23 1mqwA1 MET 147 H 0.13 0.26 0.27 -0.55 8.47 8.58 1mqwA1 MET 147 HA 0.24 0.14 0.92 -0.75 4.52 5.07 1mqwA1 MET 147 HB2 0.06 0.05 0.12 -0.04 2.15 2.34 1mqwA1 MET 147 HB3 0.07 0.08 -0.22 -0.04 2.03 1.92 1mqwA1 MET 147 HG2 0.11 -0.04 -0.01 -0.04 2.63 2.65 1mqwA1 MET 147 HG3 0.13 -0.05 -0.35 -0.04 2.56 2.25 1mqwA1 MET 147 HE3 0.09 0.03 -0.06 -0.04 2.10 2.12 1mqwA1 GLY 148 H 0.31 0.57 0.39 -0.55 8.43 9.15 1mqwA1 GLY 148 HA2 0.12 0.10 0.71 -0.51 4.01 4.43 1mqwA1 GLY 148 HA3 0.06 0.03 0.29 -0.51 4.01 3.88 1mqwA1 TRP 149 H 0.14 0.15 0.17 -0.55 7.97 7.88 1mqwA1 TRP 149 HA 0.03 0.28 0.92 -0.75 4.62 5.10 1mqwA1 TRP 149 HB2 -0.09 -0.01 0.11 -0.04 3.23 3.20 1mqwA1 TRP 149 HB3 -0.05 -0.04 -0.09 -0.04 3.23 3.01 1mqwA1 TRP 149 HD1 0.00 -0.01 -0.06 -0.04 7.22 7.11 1mqwA1 TRP 149 HE1 0.03 0.08 -0.08 -0.04 10.20 10.19 1mqwA1 TRP 149 HE3 0.01 -0.10 -0.33 -0.04 7.59 7.13 1mqwA1 TRP 149 HZ2 0.02 0.08 -0.09 -0.04 7.44 7.41 1mqwA1 TRP 149 HZ3 0.00 0.13 -0.24 -0.04 7.13 6.98 1mqwA1 TRP 149 HH2 0.00 -0.01 -0.11 -0.04 7.19 7.03 1mqwA1 TYR 150 H 0.24 0.64 0.36 -0.55 8.29 8.98 1mqwA1 TYR 150 HA 0.02 0.25 1.03 -0.75 4.56 5.10 1mqwA1 TYR 150 HB2 -0.07 -0.01 -0.02 -0.04 3.06 2.92 1mqwA1 TYR 150 HB3 -0.08 -0.00 -0.07 -0.04 2.98 2.78 1mqwA1 TYR 150 HD2 -0.17 0.05 -0.13 -0.04 7.15 6.86 1mqwA1 TYR 150 HE2 -0.40 0.01 -0.11 -0.04 6.85 6.31 1mqwA1 PRO 151 HA 0.10 0.20 0.56 -0.51 4.44 4.79 1mqwA1 PRO 151 HB2 0.04 -0.19 0.14 -0.04 2.28 2.23 1mqwA1 PRO 151 HB3 0.04 0.13 0.11 -0.04 2.02 2.27 1mqwA1 PRO 151 HG2 0.02 0.07 0.08 -0.04 2.03 2.16 1mqwA1 PRO 151 HG3 0.04 0.08 0.01 -0.04 2.03 2.12 1mqwA1 PRO 151 HD2 0.07 0.05 0.22 -0.04 3.68 3.98 1mqwA1 PRO 151 HD3 0.02 0.25 0.18 -0.04 3.65 4.06 1mqwA1 ILE 152 H 0.08 0.70 0.37 -0.55 8.25 8.86 1mqwA1 ILE 152 HA 0.04 0.04 0.30 -0.75 4.18 3.81 1mqwA1 ILE 152 HB 0.09 0.02 0.15 -0.04 1.89 2.12 1mqwA1 ILE 152 HG12 0.05 -0.05 -0.03 -0.04 1.49 1.42 1mqwA1 ILE 152 HG13 0.08 0.23 0.04 -0.04 1.21 1.52 1mqwA1 ILE 152 HG23 0.15 0.01 -0.20 -0.04 0.93 0.85 1mqwA1 ILE 152 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.78 1mqwA1 ALA 153 H 0.06 0.13 -0.23 -0.55 8.40 7.81 1mqwA1 ALA 153 HA -0.10 0.11 0.40 -0.75 4.34 3.99 1mqwA1 ALA 153 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 1mqwA1 GLU 154 H 0.01 0.21 -0.17 -0.55 8.60 8.10 1mqwA1 GLU 154 HA -0.04 0.07 0.45 -0.75 4.29 4.02 1mqwA1 GLU 154 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 1mqwA1 GLU 154 HB3 0.06 0.10 0.09 -0.04 1.99 2.20 1mqwA1 GLU 154 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 1mqwA1 GLU 154 HG3 0.00 -0.02 -0.13 -0.04 2.34 2.15 1mqwA1 ALA 155 H -0.02 0.54 -0.23 -0.55 8.40 8.13 1mqwA1 ALA 155 HA -0.23 0.02 0.31 -0.75 4.34 3.69 1mqwA1 ALA 155 HB3 -0.09 0.04 -0.05 -0.04 1.41 1.27 1mqwA1 ALA 156 H -0.14 0.53 -0.27 -0.55 8.40 7.97 1mqwA1 ALA 156 HA -0.15 -0.01 0.35 -0.75 4.34 3.77 1mqwA1 ALA 156 HB3 -0.46 0.05 0.07 -0.04 1.41 1.04 1mqwA1 ARG 157 H -0.13 0.49 -0.18 -0.55 8.46 8.09 1mqwA1 ARG 157 HA -0.10 0.03 0.41 -0.75 4.34 3.92 1mqwA1 ARG 157 HB2 -0.07 0.06 0.17 -0.04 1.90 2.02 1mqwA1 ARG 157 HB3 -0.06 -0.03 -0.02 -0.04 1.80 1.64 1mqwA1 ARG 157 HG2 -0.07 -0.02 0.01 -0.04 1.67 1.54 1mqwA1 ARG 157 HG3 -0.09 0.13 0.03 -0.04 1.67 1.70 1mqwA1 ARG 157 HD2 -0.04 -0.00 -0.02 -0.04 3.22 3.12 1mqwA1 ARG 157 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1mqwA1 ARG 158 H -0.12 0.56 -0.30 -0.55 8.46 8.06 1mqwA1 ARG 158 HA -0.09 0.02 0.33 -0.75 4.34 3.85 1mqwA1 ARG 158 HB2 -0.20 0.18 0.07 -0.04 1.90 1.91 1mqwA1 ARG 158 HB3 -0.19 -0.11 -0.11 -0.04 1.80 1.36 1mqwA1 ARG 158 HG2 -0.14 -0.05 -0.05 -0.04 1.67 1.39 1mqwA1 ARG 158 HG3 -0.13 0.37 0.00 -0.04 1.67 1.88 1mqwA1 ARG 158 HD2 -0.17 -0.04 -0.16 -0.04 3.22 2.81 1mqwA1 ARG 158 HD3 -0.48 -0.04 -0.13 -0.04 3.22 2.52 1mqwA1 VAL 159 H -0.11 0.43 -0.35 -0.55 8.24 7.67 1mqwA1 VAL 159 HA -0.06 0.05 0.48 -0.75 4.13 3.85 1mqwA1 VAL 159 HB -0.08 0.19 0.16 -0.04 2.12 2.35 1mqwA1 VAL 159 HG13 -0.04 0.00 -0.11 -0.04 0.97 0.78 1mqwA1 VAL 159 HG23 -0.07 0.05 -0.00 -0.04 0.95 0.89 1mqwA1 LEU 160 H -0.07 0.46 -0.08 -0.55 8.37 8.13 1mqwA1 LEU 160 HA -0.04 0.04 0.42 -0.75 4.35 4.02 1mqwA1 LEU 160 HB2 -0.06 0.08 0.13 -0.04 1.64 1.74 1mqwA1 LEU 160 HB3 -0.04 -0.03 0.12 -0.04 1.64 1.65 1mqwA1 LEU 160 HG -0.05 -0.03 0.02 -0.04 1.64 1.54 1mqwA1 LEU 160 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 1mqwA1 LEU 160 HD23 -0.08 -0.00 0.01 -0.04 0.89 0.78 1mqwA1 ARG 161 H -0.05 0.16 -0.92 -0.55 8.46 7.09 1mqwA1 ARG 161 HA -0.03 0.15 0.82 -0.75 4.34 4.52 1mqwA1 ARG 161 HB2 -0.04 0.07 -0.04 -0.04 1.90 1.85 1mqwA1 ARG 161 HB3 -0.05 -0.02 0.06 -0.04 1.80 1.75 1mqwA1 ARG 161 HG2 -0.02 -0.02 0.12 -0.04 1.67 1.70 1mqwA1 ARG 161 HG3 -0.03 -0.01 0.07 -0.04 1.67 1.66 1mqwA1 ARG 161 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.07 1mqwA1 ARG 161 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 1mqwA1 GLY 162 H -0.04 0.47 -0.12 -0.55 8.43 8.20 1mqwA1 GLY 162 HA2 -0.03 0.06 0.31 -0.51 4.01 3.84 1mqwA1 GLY 162 HA3 -0.02 0.06 0.45 -0.51 4.01 4.00 1mqwA1 GLU 163 H -0.04 0.44 -0.16 -0.55 8.60 8.29 1mqwA1 GLU 163 HA 0.03 0.11 0.56 -0.75 4.29 4.23 1mqwA1 GLU 163 HB2 -0.09 -0.03 0.03 -0.04 2.09 1.96 1mqwA1 GLU 163 HB3 -0.05 -0.06 0.06 -0.04 1.99 1.90 1mqwA1 GLU 163 HG2 -0.01 0.03 -0.10 -0.04 2.34 2.22 1mqwA1 GLU 163 HG3 -0.03 0.07 -0.13 -0.04 2.34 2.20 1mqwA1 ILE 164 H -0.03 0.33 -0.22 -0.55 8.25 7.78 1mqwA1 ILE 164 HA 0.07 0.09 0.78 -0.75 4.18 4.37 1mqwA1 ILE 164 HB -0.06 -0.01 -0.09 -0.04 1.89 1.69 1mqwA1 ILE 164 HG12 -0.05 0.04 -0.11 -0.04 1.49 1.32 1mqwA1 ILE 164 HG13 -0.15 -0.06 -0.45 -0.04 1.21 0.50 1mqwA1 ILE 164 HG23 -0.00 0.03 -0.20 -0.04 0.93 0.72 1mqwA1 ILE 164 HD13 -0.23 0.04 -0.11 -0.04 0.88 0.55 1mqwA1 VAL 165 H 0.01 0.04 0.09 -0.55 8.24 7.84 1mqwA1 VAL 165 HA -0.03 0.29 0.93 -0.75 4.13 4.57 1mqwA1 VAL 165 HB -0.09 -0.03 0.04 -0.04 2.12 1.99 1mqwA1 VAL 165 HG13 -0.04 0.04 -0.21 -0.04 0.97 0.71 1mqwA1 VAL 165 HG23 -0.11 -0.01 -0.09 -0.04 0.95 0.70 1mqwA1 ASN 166 H 0.00 0.10 0.11 -0.55 8.53 8.20 1mqwA1 ASN 166 HA 0.00 0.08 0.47 -0.75 4.76 4.56 1mqwA1 ASN 166 HB2 0.02 0.11 0.09 -0.04 2.88 3.07 1mqwA1 ASN 166 HB3 0.03 0.02 0.20 -0.04 2.79 3.00 1mqwA1 ASN 166 HD21 0.04 0.02 -0.03 -0.04 7.03 7.02 1mqwA1 ASN 166 HD22 0.04 0.09 -0.02 -0.04 7.74 7.80 1mqwA1 SER 167 H 0.01 0.20 0.21 -0.55 8.46 8.33 1mqwA1 SER 167 HA -0.01 0.15 0.29 -0.75 4.49 4.16 1mqwA1 SER 167 HB2 -0.00 0.07 0.05 -0.04 3.95 4.03 1mqwA1 SER 167 HB3 0.00 0.11 0.14 -0.04 3.93 4.14 1mqwA1 ILE 168 H 0.01 0.06 -0.30 -0.55 8.25 7.47 1mqwA1 ILE 168 HA -0.00 0.14 0.42 -0.75 4.18 3.99 1mqwA1 ILE 168 HB 0.02 -0.03 -0.02 -0.04 1.89 1.82 1mqwA1 ILE 168 HG12 0.02 0.04 -0.13 -0.04 1.49 1.38 1mqwA1 ILE 168 HG13 0.01 -0.07 -0.11 -0.04 1.21 1.00 1mqwA1 ILE 168 HG23 0.02 0.02 -0.23 -0.04 0.93 0.70 1mqwA1 ILE 168 HD13 0.03 0.01 -0.11 -0.04 0.88 0.77 1mqwA1 ALA 169 H 0.01 0.11 -0.20 -0.55 8.40 7.77 1mqwA1 ALA 169 HA 0.00 0.06 0.37 -0.75 4.34 4.02 1mqwA1 ALA 169 HB3 0.02 0.01 0.06 -0.04 1.41 1.45 1mqwA1 ILE 170 H -0.01 0.47 -0.29 -0.55 8.25 7.88 1mqwA1 ILE 170 HA -0.03 0.06 0.29 -0.75 4.18 3.76 1mqwA1 ILE 170 HB -0.01 0.02 -0.02 -0.04 1.89 1.83 1mqwA1 ILE 170 HG12 -0.03 0.04 -0.12 -0.04 1.49 1.34 1mqwA1 ILE 170 HG13 -0.02 -0.02 -0.38 -0.04 1.21 0.75 1mqwA1 ILE 170 HG23 -0.02 0.01 -0.24 -0.04 0.93 0.63 1mqwA1 ILE 170 HD13 -0.02 0.02 -0.13 -0.04 0.88 0.71 1mqwA1 ALA 171 H -0.01 0.41 -0.28 -0.55 8.40 7.98 1mqwA1 ALA 171 HA -0.01 0.06 0.33 -0.75 4.34 3.97 1mqwA1 ALA 171 HB3 -0.01 0.03 0.02 -0.04 1.41 1.40 1mqwA1 GLY 172 H -0.01 0.53 -0.18 -0.55 8.43 8.23 1mqwA1 GLY 172 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 1mqwA1 GLY 172 HA3 -0.01 0.05 0.20 -0.51 4.01 3.75 1mqwA1 VAL 173 H -0.01 0.67 -0.24 -0.55 8.24 8.11 1mqwA1 VAL 173 HA -0.01 0.00 0.36 -0.75 4.13 3.73 1mqwA1 VAL 173 HB -0.04 0.12 0.10 -0.04 2.12 2.26 1mqwA1 VAL 173 HG13 -0.07 0.02 -0.41 -0.04 0.97 0.47 1mqwA1 VAL 173 HG23 -0.05 -0.01 -0.07 -0.04 0.95 0.77 1mqwA1 LEU 174 H -0.01 0.70 -0.10 -0.55 8.37 8.41 1mqwA1 LEU 174 HA 0.05 0.02 0.45 -0.75 4.35 4.11 1mqwA1 LEU 174 HB2 0.00 0.11 0.07 -0.04 1.64 1.78 1mqwA1 LEU 174 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 1mqwA1 LEU 174 HG -0.03 0.12 0.08 -0.04 1.64 1.77 1mqwA1 LEU 174 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.81 1mqwA1 LEU 174 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 1mqwA1 ALA 175 H 0.02 0.50 -0.33 -0.55 8.40 8.04 1mqwA1 ALA 175 HA 0.04 0.04 0.42 -0.75 4.34 4.09 1mqwA1 ALA 175 HB3 0.01 0.02 -0.01 -0.04 1.41 1.38 1mqwA1 VAL 176 H 0.03 0.68 -0.09 -0.55 8.24 8.31 1mqwA1 VAL 176 HA 0.02 0.04 0.44 -0.75 4.13 3.88 1mqwA1 VAL 176 HB 0.01 0.03 0.09 -0.04 2.12 2.21 1mqwA1 VAL 176 HG13 0.04 0.03 0.02 -0.04 0.97 1.02 1mqwA1 VAL 176 HG23 0.02 -0.02 -0.03 -0.04 0.95 0.87 1mqwA1 HIS 177 H 0.12 0.49 -0.35 -0.55 8.41 8.13 1mqwA1 HIS 177 HA 0.00 -0.04 0.34 -0.75 4.63 4.17 1mqwA1 HIS 177 HB2 -0.02 0.09 0.08 -0.04 3.26 3.37 1mqwA1 HIS 177 HB3 -0.02 0.16 0.12 -0.04 3.20 3.42 1mqwA1 HIS 177 HD2 -0.04 0.04 -0.09 -0.04 6.97 6.82 1mqwA1 HIS 177 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.63 1mqwA1 ALA 178 H 0.05 0.47 -0.32 -0.55 8.40 8.05 1mqwA1 ALA 178 HA -0.08 0.02 0.40 -0.75 4.34 3.92 1mqwA1 ALA 178 HB3 0.12 0.05 0.07 -0.04 1.41 1.62 1mqwA1 VAL 179 H 0.02 0.33 -0.41 -0.55 8.24 7.63 1mqwA1 VAL 179 HA 0.02 0.19 0.52 -0.75 4.13 4.10 1mqwA1 VAL 179 HB 0.01 0.06 0.16 -0.04 2.12 2.31 1mqwA1 VAL 179 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 1mqwA1 VAL 179 HG23 0.02 0.05 -0.23 -0.04 0.95 0.74 1mqwA1 THR 180 H -0.02 0.64 -0.01 -0.55 8.28 8.34 1mqwA1 THR 180 HA -0.01 0.06 0.44 -0.75 4.39 4.12 1mqwA1 THR 180 HB 0.01 -0.06 0.11 -0.04 4.32 4.34 1mqwA1 THR 180 HG23 0.03 0.05 0.03 -0.04 1.22 1.28 1mqwA1 THR 181 H -0.10 0.27 -0.55 -0.55 8.28 7.35 1mqwA1 THR 181 HA -0.06 0.11 0.72 -0.75 4.39 4.41 1mqwA1 THR 181 HB -0.09 -0.05 0.15 -0.04 4.32 4.30 1mqwA1 THR 181 HG23 -0.44 0.07 -0.01 -0.04 1.22 0.80 1mqwA1 GLY 182 H -0.01 0.40 -0.49 -0.55 8.43 7.79 1mqwA1 GLY 182 HA2 0.00 0.09 0.31 -0.51 4.01 3.90 1mqwA1 GLY 182 HA3 0.01 -0.00 0.36 -0.51 4.01 3.87 1mqwA1 PHE 183 H 0.13 0.36 -0.17 -0.55 8.34 8.10 1mqwA1 PHE 183 HA -0.03 0.06 0.55 -0.75 4.62 4.45 1mqwA1 PHE 183 HB2 -0.05 -0.03 0.06 -0.04 3.15 3.09 1mqwA1 PHE 183 HB3 -0.05 0.02 0.13 -0.04 3.06 3.11 1mqwA1 PHE 183 HD2 -0.02 0.01 -0.06 -0.04 7.28 7.16 1mqwA1 PHE 183 HE2 -0.01 -0.03 -0.01 -0.04 7.38 7.29 1mqwA1 PHE 183 HZ -0.01 -0.03 -0.00 -0.04 7.32 7.23 1mqwA1 ALA 184 H 0.07 0.30 -0.06 -0.55 8.40 8.16 1mqwA1 ALA 184 HA -0.14 0.18 0.78 -0.75 4.34 4.41 1mqwA1 ALA 184 HB3 0.02 -0.01 -0.08 -0.04 1.41 1.30 1mqwA1 GLN 185 H -0.04 0.19 0.17 -0.55 8.47 8.24 1mqwA1 GLN 185 HA -0.01 0.19 0.93 -0.75 4.36 4.71 1mqwA1 GLN 185 HB2 -0.03 -0.00 0.07 -0.04 2.15 2.15 1mqwA1 GLN 185 HB3 -0.01 0.03 0.09 -0.04 2.02 2.08 1mqwA1 GLN 185 HG2 -0.05 -0.05 -0.22 -0.04 2.40 2.04 1mqwA1 GLN 185 HG3 -0.03 -0.04 -0.04 -0.04 2.39 2.25 1mqwA1 GLN 185 HE21 -0.02 -0.02 -0.07 -0.04 6.97 6.83 1mqwA1 GLN 185 HE22 -0.04 0.01 -0.27 -0.04 7.69 7.34 1mqwA1 PRO 186 HA -0.00 0.16 0.47 -0.51 4.44 4.55 1mqwA1 PRO 186 HB2 0.01 -0.02 -0.04 -0.04 2.28 2.19 1mqwA1 PRO 186 HB3 0.01 -0.03 0.03 -0.04 2.02 1.99 1mqwA1 PRO 186 HG2 -0.00 0.01 0.01 -0.04 2.03 2.00 1mqwA1 PRO 186 HG3 -0.00 0.03 -0.01 -0.04 2.03 2.01 1mqwA1 PRO 186 HD2 -0.00 0.08 0.15 -0.04 3.68 3.87 1mqwA1 PRO 186 HD3 -0.00 0.18 0.19 -0.04 3.65 3.97 1mqwA1 ARG 187 H 0.01 0.35 0.27 -0.55 8.46 8.54 1mqwA1 ARG 187 HA 0.01 0.22 0.94 -0.75 4.34 4.75 1mqwA1 ARG 187 HB2 -0.01 0.09 0.09 -0.04 1.90 2.02 1mqwA1 ARG 187 HB3 0.00 -0.02 0.09 -0.04 1.80 1.83 1mqwA1 ARG 187 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 1mqwA1 ARG 187 HG3 -0.01 0.14 -0.34 -0.04 1.67 1.42 1mqwA1 ARG 187 HD2 -0.01 -0.07 -0.02 -0.04 3.22 3.08 1mqwA1 ARG 187 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1mqwA1 PRO 188 HA 0.04 0.08 0.53 -0.51 4.44 4.57 1mqwA1 PRO 188 HB2 0.02 -0.02 -0.01 -0.04 2.28 2.23 1mqwA1 PRO 188 HB3 0.02 0.03 0.10 -0.04 2.02 2.14 1mqwA1 PRO 188 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 1mqwA1 PRO 188 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 1mqwA1 PRO 188 HD2 0.01 0.10 0.20 -0.04 3.68 3.96 1mqwA1 PRO 188 HD3 0.01 0.24 0.24 -0.04 3.65 4.11 1mqwA1 LEU 189 H 0.05 0.21 0.24 -0.55 8.37 8.32 1mqwA1 LEU 189 HA 0.13 0.07 0.37 -0.75 4.35 4.17 1mqwA1 LEU 189 HB2 -0.01 -0.01 0.16 -0.04 1.64 1.74 1mqwA1 LEU 189 HB3 -0.06 -0.00 -0.01 -0.04 1.64 1.53 1mqwA1 LEU 189 HG 0.13 0.33 0.05 -0.04 1.64 2.12 1mqwA1 LEU 189 HD13 -0.15 -0.02 0.01 -0.04 0.93 0.72 1mqwA1 LEU 189 HD23 0.32 -0.04 -0.17 -0.04 0.89 0.97 1mqwA1 ASP 190 H 0.03 0.02 -0.32 -0.55 8.40 7.58 1mqwA1 ASP 190 HA 0.06 0.17 0.55 -0.75 4.63 4.66 1mqwA1 ASP 190 HB2 0.04 0.03 0.14 -0.04 2.71 2.87 1mqwA1 ASP 190 HB3 0.02 -0.01 0.04 -0.04 2.70 2.71 1mqwA1 THR 191 H 0.05 0.30 -0.71 -0.55 8.28 7.37 1mqwA1 THR 191 HA 0.04 -0.01 0.44 -0.75 4.39 4.10 1mqwA1 THR 191 HB 0.00 -0.03 -0.02 -0.04 4.32 4.23 1mqwA1 THR 191 HG23 0.01 0.04 -0.09 -0.04 1.22 1.14 1mqwA1 GLU 192 H 0.06 0.08 0.14 -0.55 8.60 8.33 1mqwA1 GLU 192 HA 0.12 0.07 0.36 -0.75 4.29 4.09 1mqwA1 GLU 192 HB2 0.08 0.01 -0.05 -0.04 2.09 2.10 1mqwA1 GLU 192 HB3 0.06 0.05 0.10 -0.04 1.99 2.16 1mqwA1 GLU 192 HG2 0.05 -0.03 0.12 -0.04 2.34 2.45 1mqwA1 GLU 192 HG3 0.07 -0.07 -0.06 -0.04 2.34 2.25 1mqwA1 TRP 193 H 0.26 0.23 0.06 -0.55 7.97 7.97 1mqwA1 TRP 193 HA -0.00 0.11 0.74 -0.75 4.62 4.71 1mqwA1 TRP 193 HB2 0.02 0.11 0.01 -0.04 3.23 3.33 1mqwA1 TRP 193 HB3 0.03 0.03 0.21 -0.04 3.23 3.45 1mqwA1 TRP 193 HD1 -0.00 -0.04 -0.12 -0.04 7.22 7.01 1mqwA1 TRP 193 HE1 -0.00 -0.03 -0.28 -0.04 10.20 9.84 1mqwA1 TRP 193 HE3 0.06 0.04 0.03 -0.04 7.59 7.67 1mqwA1 TRP 193 HZ2 0.03 0.03 -0.42 -0.04 7.44 7.03 1mqwA1 TRP 193 HZ3 0.08 -0.01 0.03 -0.04 7.13 7.19 1mqwA1 TRP 193 HH2 0.07 0.07 0.08 -0.04 7.19 7.38 1mqwA1 ILE 194 H 0.21 0.23 -0.10 -0.55 8.25 8.04 1mqwA1 ILE 194 HA 0.04 0.09 0.32 -0.75 4.18 3.87 1mqwA1 ILE 194 HB 0.08 -0.05 0.06 -0.04 1.89 1.94 1mqwA1 ILE 194 HG12 0.06 0.01 -0.03 -0.04 1.49 1.49 1mqwA1 ILE 194 HG13 0.10 0.02 -0.02 -0.04 1.21 1.27 1mqwA1 ILE 194 HG23 0.02 0.02 -0.14 -0.04 0.93 0.78 1mqwA1 ILE 194 HD13 0.04 0.01 -0.01 -0.04 0.88 0.88 1mqwA1 ASP 195 H 0.07 0.02 -0.19 -0.55 8.40 7.76 1mqwA1 ASP 195 HA -0.12 0.28 0.77 -0.75 4.63 4.81 1mqwA1 ASP 195 HB2 0.04 -0.07 -0.02 -0.04 2.71 2.62 1mqwA1 ASP 195 HB3 -0.05 0.07 0.10 -0.04 2.70 2.78 1mqwA1 ARG 196 H -0.71 0.29 -0.41 -0.55 8.46 7.07 1mqwA1 ARG 196 HA -1.40 -0.02 0.41 -0.75 4.34 2.58 1mqwA1 ARG 196 HB2 -2.34 -0.10 0.09 -0.04 1.90 -0.48 1mqwA1 ARG 196 HB3 -0.67 0.06 0.12 -0.04 1.80 1.26 1mqwA1 ARG 196 HG2 -0.49 0.25 -0.22 -0.04 1.67 1.16 1mqwA1 ARG 196 HG3 -1.27 -0.05 0.07 -0.04 1.67 0.38 1mqwA1 ARG 196 HD2 -0.09 -0.08 0.04 -0.04 3.22 3.05 1mqwA1 ARG 196 HD3 -0.19 -0.01 0.01 -0.04 3.22 3.00 1mqwA1 PRO 197 HA -0.10 -0.04 0.47 -0.51 4.44 4.25 1mqwA1 PRO 197 HB2 0.03 0.25 -0.04 -0.04 2.28 2.49 1mqwA1 PRO 197 HB3 0.02 -0.13 0.10 -0.04 2.02 1.97 1mqwA1 PRO 197 HG2 0.07 -0.27 0.08 -0.04 2.03 1.87 1mqwA1 PRO 197 HG3 -0.05 0.46 0.20 -0.04 2.03 2.61 1mqwA1 PRO 197 HD2 -0.26 0.10 0.36 -0.04 3.68 3.84 1mqwA1 PRO 197 HD3 -0.31 0.09 0.39 -0.04 3.65 3.78 1mqwA1 THR 198 H -0.03 -0.18 0.26 -0.55 8.28 7.78 1mqwA1 THR 198 HA -0.01 0.22 0.81 -0.75 4.39 4.65 1mqwA1 THR 198 HB -0.02 -0.01 0.03 -0.04 4.32 4.28 1mqwA1 THR 198 HG23 -0.08 0.08 -0.18 -0.04 1.22 1.00 1mqwA1 ALA 199 H -0.00 -0.02 0.19 -0.55 8.40 8.03 1mqwA1 ALA 199 HA 0.00 0.16 0.33 -0.75 4.34 4.07 1mqwA1 ALA 199 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 1mqwA1 PHE 200 H 0.13 0.09 -0.13 -0.55 8.34 7.88 1mqwA1 PHE 200 HA -0.11 0.10 0.32 -0.75 4.62 4.18 1mqwA1 PHE 200 HB2 -0.15 -0.14 -0.31 -0.04 3.15 2.51 1mqwA1 PHE 200 HB3 -0.32 0.04 -0.35 -0.04 3.06 2.39 1mqwA1 PHE 200 HD2 -1.00 -0.03 -0.18 -0.04 7.28 6.03 1mqwA1 PHE 200 HE2 -0.50 0.06 -0.26 -0.04 7.38 6.64 1mqwA1 PHE 200 HZ -0.25 0.29 -0.32 -0.04 7.32 7.00 1mqwA1 ALA 201 H 0.10 0.10 -0.34 -0.55 8.40 7.71 1mqwA1 ALA 201 HA 0.11 0.04 0.36 -0.75 4.34 4.10 1mqwA1 ALA 201 HB3 0.16 0.04 0.03 -0.04 1.41 1.60 1mqwA1 ALA 202 H -0.01 0.47 -0.31 -0.55 8.40 8.00 1mqwA1 ALA 202 HA -0.03 0.01 0.36 -0.75 4.34 3.93 1mqwA1 ALA 202 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1mqwA1 ARG 203 H -0.15 0.29 -0.47 -0.55 8.46 7.58 1mqwA1 ARG 203 HA -0.09 -0.01 0.35 -0.75 4.34 3.84 1mqwA1 ARG 203 HB2 -0.43 0.28 0.14 -0.04 1.90 1.84 1mqwA1 ARG 203 HB3 -0.22 -0.05 -0.06 -0.04 1.80 1.42 1mqwA1 ARG 203 HG2 -0.07 -0.03 0.01 -0.04 1.67 1.53 1mqwA1 ARG 203 HG3 -0.09 0.11 0.03 -0.04 1.67 1.69 1mqwA1 ARG 203 HD2 -0.14 -0.04 -0.01 -0.04 3.22 2.99 1mqwA1 ARG 203 HD3 -0.10 0.00 -0.03 -0.04 3.22 3.05 1mqwA1 ARG 204 H -0.16 0.24 -0.29 -0.55 8.46 7.70 1mqwA1 ARG 204 HA -0.08 0.27 0.88 -0.75 4.34 4.65 1mqwA1 ARG 204 HB2 -0.12 0.02 0.04 -0.04 1.90 1.80 1mqwA1 ARG 204 HB3 -0.06 -0.02 0.05 -0.04 1.80 1.73 1mqwA1 ARG 204 HG2 -0.10 0.10 -0.14 -0.04 1.67 1.49 1mqwA1 ARG 204 HG3 -0.16 -0.03 -0.14 -0.04 1.67 1.30 1mqwA1 ARG 204 HD2 -0.06 -0.01 0.00 -0.04 3.22 3.12 1mqwA1 ARG 204 HD3 -0.06 -0.00 -0.01 -0.04 3.22 3.11