============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 23 0.900 89.890 15.588 -3.124 -99.200 -91.000 TYR 48 0.840 99.140 27.242 -1.034 -99.200 -91.000 TRP 49 1.040 93.753 35.347 2.637 -99.200 -91.000 TRP6 49 1.020 91.518 34.580 2.665 -99.200 -91.000 TRP 54 1.040 85.681 18.868 6.474 -99.200 -91.000 TRP6 54 1.020 83.751 19.542 7.660 -99.200 -91.000 TYR 59 0.840 79.558 15.298 6.686 -99.200 -91.000 PHE 65 1.000 81.336 6.797 -3.397 -99.200 -91.000 TRP 71 1.040 81.733 15.756 11.810 -99.200 -91.000 TRP6 71 1.020 81.431 18.104 11.926 -99.200 -91.000 PHE 77 1.000 93.010 17.658 5.337 -99.200 -91.000 TYR 98 0.840 68.201 14.699 2.340 -99.200 -91.000 HIS 100 0.900 66.700 24.903 0.706 -99.200 -91.000 TYR 101 0.840 69.575 19.307 6.336 -99.200 -91.000 PHE 109 1.000 78.215 21.241 8.750 -99.200 -91.000 PHE 121 1.000 82.724 28.035 8.809 -99.200 -91.000 PHE 124 1.000 77.351 26.533 -3.296 -99.200 -91.000 HIS 135 0.900 70.136 30.827 11.064 -99.200 -91.000 HIS 146 0.900 86.783 35.944 5.614 -99.200 -91.000 TYR 153 0.840 80.258 34.747 -14.935 -99.200 -91.000 HIS 159 0.900 72.239 35.201 -13.950 -99.200 -91.000 TYR 164 0.840 76.746 38.003 -12.126 -99.200 -91.000 TYR 194 0.840 89.293 46.020 -15.996 -99.200 -91.000 TYR 204 0.840 78.390 47.222 -3.094 -99.200 -91.000 HIS 213 0.900 86.501 27.640 -6.859 -99.200 -91.000 HIS 215 0.900 85.911 24.232 -10.881 -99.200 -91.000 HIS 249 0.900 89.818 23.784 -9.190 -99.200 -91.000 TYR 264 0.840 98.857 43.741 -10.681 -99.200 -91.000 TYR 270 0.840 107.795 30.719 -7.253 -99.200 -91.000 HIS 274 0.900 110.099 20.812 -7.418 -99.200 -91.000 HIS 279 0.900 102.111 13.967 -1.023 -99.200 -91.000 PHE 280 1.000 98.530 16.306 -3.317 -99.200 -91.000 TYR 287 0.840 93.447 8.686 -5.724 -99.200 -91.000 PHE 290 1.000 87.619 6.292 -8.720 -99.200 -91.000 PHE 301 1.000 83.024 30.213 -22.994 -99.200 -91.000 PHE 342 1.000 66.871 32.591 -18.701 -99.200 -91.000 PHE 359 1.000 61.292 12.772 -16.555 -99.200 -91.000 TYR 366 0.840 57.888 22.315 -18.971 -99.200 -91.000 PHE 373 1.000 60.811 21.912 -14.036 -99.200 -91.000 TYR 380 0.840 57.401 24.069 -1.727 -99.200 -91.000 TYR 381 0.840 65.009 22.339 -4.967 -99.200 -91.000 TRP 417 1.040 70.104 18.538 18.104 -99.200 -91.000 TRP6 417 1.020 71.905 18.212 16.605 -99.200 -91.000 PHE 430 1.000 74.627 8.803 18.082 -99.200 -91.000 TYR 440 0.840 69.513 9.497 11.170 -99.200 -91.000 PHE 443 1.000 75.501 13.044 3.188 -99.200 -91.000 PHE 450 1.000 81.415 6.935 8.806 -99.200 -91.000 PHE 451 1.000 76.724 7.158 12.595 -99.200 -91.000 HIS 453 0.900 80.731 -2.112 7.371 -99.200 -91.000 HIS 459 0.900 88.382 0.400 4.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rqeA1 PRO 3 HA -0.01 -0.03 0.15 -0.51 4.44 4.05 1rqeA1 PRO 3 HB2 -0.00 -0.02 0.12 -0.04 2.28 2.34 1rqeA1 PRO 3 HB3 -0.00 0.01 0.04 -0.04 2.02 2.02 1rqeA1 PRO 3 HG2 -0.00 -0.01 0.02 -0.04 2.03 2.00 1rqeA1 PRO 3 HG3 -0.00 -0.01 0.03 -0.04 2.03 2.01 1rqeA1 PRO 3 HD2 -0.00 -0.01 -0.01 -0.04 3.68 3.61 1rqeA1 PRO 3 HD3 -0.00 -0.02 0.01 -0.04 3.65 3.60 1rqeA1 ARG 4 H -0.01 0.07 0.08 -0.55 8.46 8.05 1rqeA1 ARG 4 HA -0.01 0.04 0.46 -0.75 4.34 4.07 1rqeA1 ARG 4 HB2 -0.01 -0.02 0.13 -0.04 1.90 1.96 1rqeA1 ARG 4 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.81 1rqeA1 ARG 4 HG2 -0.02 0.04 -0.06 -0.04 1.67 1.59 1rqeA1 ARG 4 HG3 -0.01 0.00 0.04 -0.04 1.67 1.66 1rqeA1 ARG 4 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.15 1rqeA1 ARG 4 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1rqeA1 GLU 5 H -0.01 0.18 0.22 -0.55 8.60 8.44 1rqeA1 GLU 5 HA -0.02 0.14 0.82 -0.75 4.29 4.48 1rqeA1 GLU 5 HB2 -0.00 -0.02 -0.02 -0.04 2.09 2.00 1rqeA1 GLU 5 HB3 -0.00 0.03 -0.07 -0.04 1.99 1.91 1rqeA1 GLU 5 HG2 -0.01 0.04 -0.09 -0.04 2.34 2.24 1rqeA1 GLU 5 HG3 -0.00 0.13 -0.75 -0.04 2.34 1.67 1rqeA1 ILE 6 H -0.02 0.24 0.14 -0.55 8.25 8.06 1rqeA1 ILE 6 HA -0.04 0.15 0.94 -0.75 4.18 4.48 1rqeA1 ILE 6 HB -0.07 0.00 0.04 -0.04 1.89 1.83 1rqeA1 ILE 6 HG12 -0.13 0.04 -0.10 -0.04 1.49 1.26 1rqeA1 ILE 6 HG13 -0.07 -0.08 -0.30 -0.04 1.21 0.72 1rqeA1 ILE 6 HG23 -0.25 0.03 -0.15 -0.04 0.93 0.52 1rqeA1 ILE 6 HD13 -0.15 -0.00 -0.07 -0.04 0.88 0.62 1rqeA1 GLU 7 H 0.06 0.12 0.11 -0.55 8.60 8.35 1rqeA1 GLU 7 HA 0.05 0.10 0.68 -0.75 4.29 4.36 1rqeA1 GLU 7 HB2 0.06 -0.03 0.04 -0.04 2.09 2.12 1rqeA1 GLU 7 HB3 0.12 -0.04 0.13 -0.04 1.99 2.16 1rqeA1 GLU 7 HG2 0.08 0.03 -0.27 -0.04 2.34 2.14 1rqeA1 GLU 7 HG3 0.06 0.08 -0.05 -0.04 2.34 2.39 1rqeA1 VAL 8 H 0.08 0.18 0.20 -0.55 8.24 8.14 1rqeA1 VAL 8 HA 0.19 0.32 1.02 -0.75 4.13 4.92 1rqeA1 VAL 8 HB 0.24 0.04 0.12 -0.04 2.12 2.48 1rqeA1 VAL 8 HG13 0.10 -0.01 -0.22 -0.04 0.97 0.79 1rqeA1 VAL 8 HG23 0.07 0.02 -0.00 -0.04 0.95 1.00 1rqeA1 SER 9 H 0.17 0.59 0.27 -0.55 8.46 8.94 1rqeA1 SER 9 HA 0.08 -0.05 0.34 -0.75 4.49 4.11 1rqeA1 SER 9 HB2 0.10 -0.01 0.05 -0.04 3.95 4.04 1rqeA1 SER 9 HB3 0.06 0.01 -0.08 -0.04 3.93 3.87 1rqeA1 GLU 10 H 0.06 0.02 0.13 -0.55 8.60 8.27 1rqeA1 GLU 10 HA -0.00 0.07 0.47 -0.75 4.29 4.07 1rqeA1 GLU 10 HB2 0.03 -0.07 0.15 -0.04 2.09 2.16 1rqeA1 GLU 10 HB3 0.01 0.12 -0.01 -0.04 1.99 2.07 1rqeA1 GLU 10 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 1rqeA1 GLU 10 HG3 -0.01 0.02 0.10 -0.04 2.34 2.41 1rqeA1 PRO 11 HA -0.33 0.01 0.25 -0.51 4.44 3.87 1rqeA1 PRO 11 HB2 -0.06 -0.06 0.08 -0.04 2.28 2.20 1rqeA1 PRO 11 HB3 -0.13 0.09 0.15 -0.04 2.02 2.09 1rqeA1 PRO 11 HG2 -0.08 -0.04 0.11 -0.04 2.03 1.98 1rqeA1 PRO 11 HG3 -0.18 0.08 0.14 -0.04 2.03 2.03 1rqeA1 PRO 11 HD2 -0.04 0.03 0.21 -0.04 3.68 3.83 1rqeA1 PRO 11 HD3 -0.07 0.14 0.24 -0.04 3.65 3.93 1rqeA1 ARG 12 H 0.06 0.23 0.21 -0.55 8.46 8.41 1rqeA1 ARG 12 HA 0.04 -0.01 0.45 -0.75 4.34 4.07 1rqeA1 ARG 12 HB2 0.05 -0.09 0.13 -0.04 1.90 1.95 1rqeA1 ARG 12 HB3 0.07 0.23 -0.33 -0.04 1.80 1.72 1rqeA1 ARG 12 HG2 0.24 -0.15 -0.25 -0.04 1.67 1.47 1rqeA1 ARG 12 HG3 0.07 0.10 -0.22 -0.04 1.67 1.58 1rqeA1 ARG 12 HD2 0.08 -0.08 -0.10 -0.04 3.22 3.07 1rqeA1 ARG 12 HD3 0.19 0.62 -0.17 -0.04 3.22 3.82 1rqeA1 GLU 13 H 0.04 0.13 0.16 -0.55 8.60 8.39 1rqeA1 GLU 13 HA 0.05 0.14 0.71 -0.75 4.29 4.44 1rqeA1 GLU 13 HB2 0.03 -0.08 0.05 -0.04 2.09 2.05 1rqeA1 GLU 13 HB3 0.03 -0.01 0.13 -0.04 1.99 2.10 1rqeA1 GLU 13 HG2 0.03 0.06 -0.23 -0.04 2.34 2.16 1rqeA1 GLU 13 HG3 0.03 -0.05 -0.19 -0.04 2.34 2.09 1rqeA1 VAL 14 H 0.04 0.73 0.49 -0.55 8.24 8.94 1rqeA1 VAL 14 HA -0.03 0.25 0.92 -0.75 4.13 4.52 1rqeA1 VAL 14 HB -0.01 -0.12 0.04 -0.04 2.12 1.99 1rqeA1 VAL 14 HG13 -0.07 0.04 -0.18 -0.04 0.97 0.71 1rqeA1 VAL 14 HG23 -0.04 0.03 -0.08 -0.04 0.95 0.81 1rqeA1 GLY 15 H -0.09 0.66 0.37 -0.55 8.43 8.83 1rqeA1 GLY 15 HA2 0.06 0.15 0.66 -0.51 4.01 4.38 1rqeA1 GLY 15 HA3 -0.04 0.02 0.40 -0.51 4.01 3.88 1rqeA1 ILE 16 H 0.16 0.21 0.28 -0.55 8.25 8.35 1rqeA1 ILE 16 HA 0.07 0.36 1.10 -0.75 4.18 4.95 1rqeA1 ILE 16 HB 0.16 0.00 0.05 -0.04 1.89 2.06 1rqeA1 ILE 16 HG12 0.03 0.15 -0.46 -0.04 1.49 1.17 1rqeA1 ILE 16 HG13 0.02 -0.07 -0.16 -0.04 1.21 0.96 1rqeA1 ILE 16 HG23 0.17 -0.04 -0.26 -0.04 0.93 0.76 1rqeA1 ILE 16 HD13 0.02 0.01 -0.15 -0.04 0.88 0.72 1rqeA1 THR 17 H 0.06 0.59 0.26 -0.55 8.28 8.65 1rqeA1 THR 17 HA 0.09 0.27 1.04 -0.75 4.39 5.04 1rqeA1 THR 17 HB 0.06 -0.03 -0.05 -0.04 4.32 4.26 1rqeA1 THR 17 HG23 -0.01 -0.02 -0.35 -0.04 1.22 0.80 1rqeA1 GLU 18 H -0.40 0.47 0.27 -0.55 8.60 8.39 1rqeA1 GLU 18 HA -0.28 0.09 0.68 -0.75 4.29 4.03 1rqeA1 GLU 18 HB2 -2.18 0.06 0.09 -0.04 2.09 0.02 1rqeA1 GLU 18 HB3 -0.98 0.10 0.21 -0.04 1.99 1.28 1rqeA1 GLU 18 HG2 -0.47 0.11 0.02 -0.04 2.34 1.96 1rqeA1 GLU 18 HG3 -0.36 -0.17 -0.09 -0.04 2.34 1.68 1rqeA1 LEU 19 H -0.25 0.60 0.49 -0.55 8.37 8.67 1rqeA1 LEU 19 HA -0.23 0.24 0.95 -0.75 4.35 4.57 1rqeA1 LEU 19 HB2 -0.46 0.06 -0.02 -0.04 1.64 1.19 1rqeA1 LEU 19 HB3 -0.38 -0.22 0.12 -0.04 1.64 1.12 1rqeA1 LEU 19 HG -0.24 0.16 -0.07 -0.04 1.64 1.44 1rqeA1 LEU 19 HD13 -0.79 -0.01 -0.23 -0.04 0.93 -0.14 1rqeA1 LEU 19 HD23 -0.07 -0.00 -0.14 -0.04 0.89 0.64 1rqeA1 VAL 20 H -0.25 0.07 0.06 -0.55 8.24 7.57 1rqeA1 VAL 20 HA -0.25 0.04 0.32 -0.75 4.13 3.48 1rqeA1 VAL 20 HB -0.27 -0.23 0.18 -0.04 2.12 1.76 1rqeA1 VAL 20 HG13 -0.17 0.04 -0.08 -0.04 0.97 0.72 1rqeA1 VAL 20 HG23 -0.94 0.05 -0.04 -0.04 0.95 -0.02 1rqeA1 LEU 21 H -0.19 0.13 -0.31 -0.55 8.37 7.45 1rqeA1 LEU 21 HA 0.07 0.13 0.44 -0.75 4.35 4.24 1rqeA1 LEU 21 HB2 -0.25 0.20 0.02 -0.04 1.64 1.56 1rqeA1 LEU 21 HB3 -0.27 0.06 0.11 -0.04 1.64 1.50 1rqeA1 LEU 21 HG -0.17 -0.13 -0.08 -0.04 1.64 1.22 1rqeA1 LEU 21 HD13 -0.61 0.02 -0.10 -0.04 0.93 0.20 1rqeA1 LEU 21 HD23 0.12 0.00 -0.14 -0.04 0.89 0.83 1rqeA1 ARG 22 H -0.19 0.31 -0.38 -0.55 8.46 7.64 1rqeA1 ARG 22 HA -0.25 0.24 0.71 -0.75 4.34 4.29 1rqeA1 ARG 22 HB2 -0.05 0.03 -0.63 -0.04 1.90 1.21 1rqeA1 ARG 22 HB3 -0.12 -0.16 -0.11 -0.04 1.80 1.37 1rqeA1 ARG 22 HG2 -0.02 0.07 -0.27 -0.04 1.67 1.40 1rqeA1 ARG 22 HG3 -0.02 0.14 -0.31 -0.04 1.67 1.44 1rqeA1 ARG 22 HD2 -0.15 -0.04 -0.65 -0.04 3.22 2.35 1rqeA1 ARG 22 HD3 -0.07 -0.01 -0.32 -0.04 3.22 2.78 1rqeA1 ASP 23 H -0.17 0.17 0.08 -0.55 8.40 7.94 1rqeA1 ASP 23 HA -0.07 0.06 0.34 -0.75 4.63 4.20 1rqeA1 ASP 23 HB2 -0.04 0.00 0.06 -0.04 2.71 2.70 1rqeA1 ASP 23 HB3 -0.17 0.02 -0.03 -0.04 2.70 2.48 1rqeA1 ALA 24 H -0.19 0.41 -0.17 -0.55 8.40 7.90 1rqeA1 ALA 24 HA 0.14 0.03 0.31 -0.75 4.34 4.07 1rqeA1 ALA 24 HB3 -0.12 0.06 -0.01 -0.04 1.41 1.29 1rqeA1 HIS 25 H -0.29 0.28 -0.25 -0.55 8.41 7.60 1rqeA1 HIS 25 HA -0.08 0.11 0.50 -0.75 4.63 4.41 1rqeA1 HIS 25 HB2 -0.15 -0.07 -0.01 -0.04 3.26 3.00 1rqeA1 HIS 25 HB3 -0.15 0.08 -0.00 -0.04 3.20 3.08 1rqeA1 HIS 25 HD2 -0.08 0.18 -0.07 -0.04 6.97 6.96 1rqeA1 HIS 25 HE1 -0.00 0.00 -0.09 -0.04 7.75 7.61 1rqeA1 GLN 26 H -0.30 0.36 -0.37 -0.55 8.47 7.61 1rqeA1 GLN 26 HA 0.04 -0.08 0.44 -0.75 4.36 4.00 1rqeA1 GLN 26 HB2 -0.11 0.03 0.03 -0.04 2.15 2.05 1rqeA1 GLN 26 HB3 -0.06 0.08 0.11 -0.04 2.02 2.12 1rqeA1 GLN 26 HG2 0.02 0.06 -0.24 -0.04 2.40 2.20 1rqeA1 GLN 26 HG3 0.02 0.02 -0.02 -0.04 2.39 2.37 1rqeA1 GLN 26 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.86 1rqeA1 GLN 26 HE22 0.02 0.07 -0.06 -0.04 7.69 7.67 1rqeA1 SER 27 H 0.01 0.52 -0.21 -0.55 8.46 8.22 1rqeA1 SER 27 HA 0.03 0.07 0.54 -0.75 4.49 4.38 1rqeA1 SER 27 HB2 -0.03 0.01 0.01 -0.04 3.95 3.89 1rqeA1 SER 27 HB3 0.00 0.14 -0.14 -0.04 3.93 3.90 1rqeA1 LEU 28 H 0.01 0.24 -0.16 -0.55 8.37 7.91 1rqeA1 LEU 28 HA 0.02 0.17 0.92 -0.75 4.35 4.71 1rqeA1 LEU 28 HB2 0.00 -0.00 0.01 -0.04 1.64 1.61 1rqeA1 LEU 28 HB3 0.02 0.00 -0.01 -0.04 1.64 1.60 1rqeA1 LEU 28 HG -0.03 -0.07 -0.16 -0.04 1.64 1.33 1rqeA1 LEU 28 HD13 -0.02 -0.03 -0.24 -0.04 0.93 0.60 1rqeA1 LEU 28 HD23 -0.02 0.05 -0.11 -0.04 0.89 0.78 1rqeA1 MET 29 H 0.04 0.34 -0.08 -0.55 8.47 8.22 1rqeA1 MET 29 HA 0.14 0.46 0.57 -0.75 4.52 4.94 1rqeA1 MET 29 HB2 0.13 -0.03 0.11 -0.04 2.15 2.32 1rqeA1 MET 29 HB3 0.12 0.11 -0.17 -0.04 2.03 2.05 1rqeA1 MET 29 HG2 0.01 0.12 0.11 -0.04 2.63 2.83 1rqeA1 MET 29 HG3 -0.18 -0.14 -0.02 -0.04 2.56 2.17 1rqeA1 MET 29 HE3 0.03 0.00 -0.35 -0.04 2.10 1.74 1rqeA1 ALA 30 H 0.05 0.20 -0.17 -0.55 8.40 7.94 1rqeA1 ALA 30 HA 0.02 0.11 0.33 -0.75 4.34 4.05 1rqeA1 ALA 30 HB3 -0.03 0.04 -0.00 -0.04 1.41 1.38 1rqeA1 THR 31 H 0.07 0.35 -0.14 -0.55 8.28 8.01 1rqeA1 THR 31 HA 0.38 -0.09 -0.04 -0.75 4.39 3.88 1rqeA1 THR 31 HB 0.08 0.14 0.02 -0.04 4.32 4.52 1rqeA1 THR 31 HG23 0.10 -0.03 -0.19 -0.04 1.22 1.05 1rqeA1 ARG 32 H -0.12 0.49 -0.49 -0.55 8.46 7.79 1rqeA1 ARG 32 HA -0.10 0.13 0.48 -0.75 4.34 4.09 1rqeA1 ARG 32 HB2 -0.38 0.12 -0.00 -0.04 1.90 1.60 1rqeA1 ARG 32 HB3 -0.36 -0.13 -0.00 -0.04 1.80 1.27 1rqeA1 ARG 32 HG2 -0.60 0.17 -0.06 -0.04 1.67 1.14 1rqeA1 ARG 32 HG3 -2.03 -0.03 -0.07 -0.04 1.67 -0.50 1rqeA1 ARG 32 HD2 -0.35 -0.08 -0.05 -0.04 3.22 2.69 1rqeA1 ARG 32 HD3 -0.27 0.05 -0.15 -0.04 3.22 2.81 1rqeA1 MET 33 H -0.29 -0.02 -0.38 -0.55 8.47 7.23 1rqeA1 MET 33 HA -0.35 -0.02 0.28 -0.75 4.52 3.67 1rqeA1 MET 33 HB2 -0.62 -0.06 -0.03 -0.04 2.15 1.40 1rqeA1 MET 33 HB3 -1.22 0.00 -0.07 -0.04 2.03 0.70 1rqeA1 MET 33 HG2 -0.18 -0.02 -0.16 -0.04 2.63 2.23 1rqeA1 MET 33 HG3 -0.13 0.11 -0.41 -0.04 2.56 2.08 1rqeA1 MET 33 HE3 -0.46 -0.01 -0.09 -0.04 2.10 1.50 1rqeA1 ALA 34 H 0.28 0.06 0.17 -0.55 8.40 8.36 1rqeA1 ALA 34 HA 0.05 0.20 0.54 -0.75 4.34 4.37 1rqeA1 ALA 34 HB3 0.12 -0.00 0.12 -0.04 1.41 1.60 1rqeA1 MET 35 H 0.02 0.27 0.17 -0.55 8.47 8.39 1rqeA1 MET 35 HA 0.04 0.10 0.39 -0.75 4.52 4.30 1rqeA1 MET 35 HB2 -0.04 0.07 0.14 -0.04 2.15 2.27 1rqeA1 MET 35 HB3 -0.02 0.05 0.10 -0.04 2.03 2.12 1rqeA1 MET 35 HG2 -0.14 0.05 0.01 -0.04 2.63 2.50 1rqeA1 MET 35 HG3 -0.07 -0.05 -0.09 -0.04 2.56 2.31 1rqeA1 MET 35 HE3 -0.89 0.03 0.06 -0.04 2.10 1.27 1rqeA1 GLU 36 H 0.05 0.18 -0.19 -0.55 8.60 8.09 1rqeA1 GLU 36 HA 0.04 0.08 0.44 -0.75 4.29 4.09 1rqeA1 GLU 36 HB2 0.04 0.02 0.08 -0.04 2.09 2.19 1rqeA1 GLU 36 HB3 0.04 0.06 0.06 -0.04 1.99 2.11 1rqeA1 GLU 36 HG2 0.06 0.02 -0.06 -0.04 2.34 2.31 1rqeA1 GLU 36 HG3 0.06 0.01 -0.25 -0.04 2.34 2.12 1rqeA1 ASP 37 H 0.10 0.33 -0.56 -0.55 8.40 7.72 1rqeA1 ASP 37 HA 0.09 0.15 0.62 -0.75 4.63 4.73 1rqeA1 ASP 37 HB2 0.17 0.11 0.02 -0.04 2.71 2.96 1rqeA1 ASP 37 HB3 0.14 -0.02 0.07 -0.04 2.70 2.85 1rqeA1 MET 38 H 0.12 0.37 -0.40 -0.55 8.47 8.01 1rqeA1 MET 38 HA 0.18 0.20 0.95 -0.75 4.52 5.10 1rqeA1 MET 38 HB2 0.25 0.08 0.11 -0.04 2.15 2.55 1rqeA1 MET 38 HB3 0.35 -0.06 -0.07 -0.04 2.03 2.20 1rqeA1 MET 38 HG2 0.40 -0.03 -0.18 -0.04 2.63 2.78 1rqeA1 MET 38 HG3 0.16 0.12 -0.29 -0.04 2.56 2.51 1rqeA1 MET 38 HE3 0.17 0.03 -0.20 -0.04 2.10 2.06 1rqeA1 VAL 39 H 0.10 0.50 0.14 -0.55 8.24 8.44 1rqeA1 VAL 39 HA 0.14 0.02 0.31 -0.75 4.13 3.85 1rqeA1 VAL 39 HB 0.04 0.02 0.06 -0.04 2.12 2.19 1rqeA1 VAL 39 HG13 0.02 0.08 0.07 -0.04 0.97 1.09 1rqeA1 VAL 39 HG23 0.03 0.03 -0.01 -0.04 0.95 0.96 1rqeA1 GLY 40 H 0.00 0.20 -0.44 -0.55 8.43 7.64 1rqeA1 GLY 40 HA2 -0.04 0.05 0.34 -0.51 4.01 3.85 1rqeA1 GLY 40 HA3 -0.02 0.07 0.24 -0.51 4.01 3.79 1rqeA1 ALA 41 H -0.27 0.59 -0.52 -0.55 8.40 7.65 1rqeA1 ALA 41 HA -0.30 0.16 0.93 -0.75 4.34 4.37 1rqeA1 ALA 41 HB3 -0.53 0.01 0.03 -0.04 1.41 0.87 1rqeA1 CYS 42 H -0.04 0.47 0.01 -0.55 8.50 8.39 1rqeA1 CYS 42 HA -0.01 -0.04 0.32 -0.75 4.58 4.11 1rqeA1 CYS 42 HB2 0.04 0.11 0.17 -0.04 2.97 3.25 1rqeA1 CYS 42 HB3 0.05 0.15 -0.15 -0.04 2.97 2.97 1rqeA1 ALA 43 H -0.01 0.18 -0.11 -0.55 8.40 7.91 1rqeA1 ALA 43 HA 0.00 0.20 0.44 -0.75 4.34 4.23 1rqeA1 ALA 43 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 1rqeA1 ASP 44 H -0.01 0.17 -0.27 -0.55 8.40 7.74 1rqeA1 ASP 44 HA 0.01 0.07 0.45 -0.75 4.63 4.41 1rqeA1 ASP 44 HB2 0.01 0.11 0.10 -0.04 2.71 2.89 1rqeA1 ASP 44 HB3 0.03 -0.04 0.00 -0.04 2.70 2.66 1rqeA1 ILE 45 H 0.03 0.57 -0.04 -0.55 8.25 8.26 1rqeA1 ILE 45 HA 0.23 -0.08 0.41 -0.75 4.18 3.99 1rqeA1 ILE 45 HB 0.02 0.17 0.10 -0.04 1.89 2.14 1rqeA1 ILE 45 HG12 0.13 -0.14 0.01 -0.04 1.49 1.45 1rqeA1 ILE 45 HG13 0.12 0.00 0.02 -0.04 1.21 1.31 1rqeA1 ILE 45 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 1rqeA1 ILE 45 HD13 0.07 -0.01 -0.15 -0.04 0.88 0.75 1rqeA1 ASP 46 H 0.02 0.64 -0.25 -0.55 8.40 8.27 1rqeA1 ASP 46 HA 0.02 0.00 0.37 -0.75 4.63 4.27 1rqeA1 ASP 46 HB2 0.00 0.09 0.16 -0.04 2.71 2.93 1rqeA1 ASP 46 HB3 0.00 0.17 0.15 -0.04 2.70 2.98 1rqeA1 ALA 47 H 0.01 0.30 -0.31 -0.55 8.40 7.86 1rqeA1 ALA 47 HA -0.02 0.20 0.80 -0.75 4.34 4.57 1rqeA1 ALA 47 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.46 1rqeA1 ALA 48 H -0.02 0.33 -0.36 -0.55 8.40 7.81 1rqeA1 ALA 48 HA -0.14 -0.05 0.54 -0.75 4.34 3.93 1rqeA1 ALA 48 HB3 -0.37 0.00 0.08 -0.04 1.41 1.08 1rqeA1 GLY 49 H -0.09 0.19 -0.13 -0.55 8.43 7.85 1rqeA1 GLY 49 HA2 -0.06 0.10 0.26 -0.51 4.01 3.80 1rqeA1 GLY 49 HA3 -0.12 0.22 0.92 -0.51 4.01 4.52 1rqeA1 TYR 50 H -0.02 -0.03 0.05 -0.55 8.29 7.74 1rqeA1 TYR 50 HA 0.02 0.03 0.50 -0.75 4.56 4.36 1rqeA1 TYR 50 HB2 -0.05 0.03 -0.01 -0.04 3.06 2.99 1rqeA1 TYR 50 HB3 -0.00 0.10 0.20 -0.04 2.98 3.24 1rqeA1 TYR 50 HD2 -0.03 0.18 -0.04 -0.04 7.15 7.22 1rqeA1 TYR 50 HE2 -0.03 -0.05 -0.03 -0.04 6.85 6.70 1rqeA1 TRP 51 H 0.34 0.58 0.42 -0.55 7.97 8.76 1rqeA1 TRP 51 HA 0.01 0.15 0.54 -0.75 4.62 4.57 1rqeA1 TRP 51 HB2 0.00 -0.07 0.12 -0.04 3.23 3.25 1rqeA1 TRP 51 HB3 -0.01 -0.09 -0.07 -0.04 3.23 3.02 1rqeA1 TRP 51 HD1 -0.00 0.05 0.03 -0.04 7.22 7.25 1rqeA1 TRP 51 HE1 -0.01 0.04 -0.03 -0.04 10.20 10.16 1rqeA1 TRP 51 HE3 -0.06 -0.09 -0.30 -0.04 7.59 7.09 1rqeA1 TRP 51 HZ2 -0.12 0.06 -0.10 -0.04 7.44 7.24 1rqeA1 TRP 51 HZ3 -0.15 -0.09 -0.24 -0.04 7.13 6.61 1rqeA1 TRP 51 HH2 -0.60 -0.01 -0.19 -0.04 7.19 6.34 1rqeA1 SER 52 H 0.15 0.20 0.18 -0.55 8.46 8.45 1rqeA1 SER 52 HA -0.33 0.29 0.64 -0.75 4.49 4.34 1rqeA1 SER 52 HB2 -0.27 0.03 -0.12 -0.04 3.95 3.56 1rqeA1 SER 52 HB3 -0.86 0.11 -0.25 -0.04 3.93 2.90 1rqeA1 VAL 53 H -0.18 0.69 0.19 -0.55 8.24 8.39 1rqeA1 VAL 53 HA -0.26 0.08 0.98 -0.75 4.13 4.18 1rqeA1 VAL 53 HB -0.18 0.06 0.06 -0.04 2.12 2.02 1rqeA1 VAL 53 HG13 -0.27 -0.02 -0.22 -0.04 0.97 0.43 1rqeA1 VAL 53 HG23 -0.14 0.01 -0.25 -0.04 0.95 0.52 1rqeA1 GLU 54 H -0.17 0.43 0.12 -0.55 8.60 8.43 1rqeA1 GLU 54 HA -0.09 0.14 0.51 -0.75 4.29 4.10 1rqeA1 GLU 54 HB2 -0.10 0.02 -0.03 -0.04 2.09 1.95 1rqeA1 GLU 54 HB3 -0.14 -0.15 0.15 -0.04 1.99 1.81 1rqeA1 GLU 54 HG2 -0.06 0.07 -0.14 -0.04 2.34 2.18 1rqeA1 GLU 54 HG3 -0.06 0.03 -0.25 -0.04 2.34 2.02 1rqeA1 CYS 55 H -0.03 0.50 0.38 -0.55 8.50 8.81 1rqeA1 CYS 55 HA -0.08 0.08 0.52 -0.75 4.58 4.35 1rqeA1 CYS 55 HB2 -0.64 0.01 0.08 -0.04 2.97 2.38 1rqeA1 CYS 55 HB3 -0.41 -0.04 -0.31 -0.04 2.97 2.16 1rqeA1 TRP 56 H 0.14 0.23 0.28 -0.55 7.97 8.08 1rqeA1 TRP 56 HA 0.05 0.18 0.65 -0.75 4.62 4.75 1rqeA1 TRP 56 HB2 0.02 0.08 -0.32 -0.04 3.23 2.96 1rqeA1 TRP 56 HB3 -0.04 -0.03 -0.12 -0.04 3.23 3.00 1rqeA1 TRP 56 HD1 0.05 0.16 0.06 -0.04 7.22 7.45 1rqeA1 TRP 56 HE1 -0.21 0.11 0.04 -0.04 10.20 10.09 1rqeA1 TRP 56 HE3 -0.02 -0.01 -0.15 -0.04 7.59 7.37 1rqeA1 TRP 56 HZ2 -1.08 -0.12 -0.27 -0.04 7.44 5.93 1rqeA1 TRP 56 HZ3 -0.02 0.02 -0.10 -0.04 7.13 7.00 1rqeA1 TRP 56 HH2 -1.52 0.00 -0.10 -0.04 7.19 5.53 1rqeA1 GLY 57 H -0.95 0.13 0.11 -0.55 8.43 7.17 1rqeA1 GLY 57 HA2 -0.39 0.07 0.36 -0.51 4.01 3.53 1rqeA1 GLY 57 HA3 -0.06 0.08 0.67 -0.51 4.01 4.19 1rqeA1 GLY 58 H -0.03 0.58 0.30 -0.55 8.43 8.74 1rqeA1 GLY 58 HA2 0.02 0.07 0.32 -0.51 4.01 3.91 1rqeA1 GLY 58 HA3 -0.03 -0.01 0.44 -0.51 4.01 3.89 1rqeA1 ALA 59 H -0.02 0.13 0.16 -0.55 8.40 8.13 1rqeA1 ALA 59 HA 0.02 0.19 0.68 -0.75 4.34 4.47 1rqeA1 ALA 59 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1rqeA1 THR 60 H -0.07 0.48 -0.15 -0.55 8.28 7.99 1rqeA1 THR 60 HA -0.00 0.16 0.43 -0.75 4.39 4.22 1rqeA1 THR 60 HB -0.00 0.05 0.04 -0.04 4.32 4.36 1rqeA1 THR 60 HG23 0.08 0.02 -0.03 -0.04 1.22 1.25 1rqeA1 TYR 61 H -0.13 0.18 -0.28 -0.55 8.29 7.52 1rqeA1 TYR 61 HA -0.33 0.03 0.41 -0.75 4.56 3.92 1rqeA1 TYR 61 HB2 -0.41 -0.03 0.09 -0.04 3.06 2.67 1rqeA1 TYR 61 HB3 -0.10 0.07 0.09 -0.04 2.98 2.99 1rqeA1 TYR 61 HD2 -0.42 0.01 -0.13 -0.04 7.15 6.56 1rqeA1 TYR 61 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 1rqeA1 ASP 62 H -0.03 0.14 -0.12 -0.55 8.40 7.84 1rqeA1 ASP 62 HA -0.86 0.03 0.36 -0.75 4.63 3.40 1rqeA1 ASP 62 HB2 -0.09 0.05 0.11 -0.04 2.71 2.74 1rqeA1 ASP 62 HB3 -0.08 0.10 0.12 -0.04 2.70 2.80 1rqeA1 SER 63 H -0.10 0.49 -0.18 -0.55 8.46 8.13 1rqeA1 SER 63 HA -0.02 -0.00 0.35 -0.75 4.49 4.07 1rqeA1 SER 63 HB2 0.07 -0.00 0.09 -0.04 3.95 4.06 1rqeA1 SER 63 HB3 0.01 -0.01 0.14 -0.04 3.93 4.02 1rqeA1 CYS 64 H -0.17 0.70 -0.10 -0.55 8.50 8.37 1rqeA1 CYS 64 HA -0.11 -0.03 0.39 -0.75 4.58 4.08 1rqeA1 CYS 64 HB2 -0.34 0.10 0.25 -0.04 2.97 2.95 1rqeA1 CYS 64 HB3 -0.26 0.22 -0.10 -0.04 2.97 2.79 1rqeA1 ILE 65 H -0.45 0.44 -0.08 -0.55 8.25 7.62 1rqeA1 ILE 65 HA -0.78 0.08 0.61 -0.75 4.18 3.34 1rqeA1 ILE 65 HB -0.71 -0.06 -0.00 -0.04 1.89 1.09 1rqeA1 ILE 65 HG12 -0.56 0.16 0.14 -0.04 1.49 1.19 1rqeA1 ILE 65 HG13 -0.46 0.04 -0.15 -0.04 1.21 0.59 1rqeA1 ILE 65 HG23 -0.85 0.01 0.03 -0.04 0.93 0.09 1rqeA1 ILE 65 HD13 -0.39 -0.04 -0.06 -0.04 0.88 0.35 1rqeA1 ARG 66 H -0.42 0.61 0.01 -0.55 8.46 8.11 1rqeA1 ARG 66 HA -0.29 0.11 0.63 -0.75 4.34 4.04 1rqeA1 ARG 66 HB2 -0.52 -0.06 0.09 -0.04 1.90 1.38 1rqeA1 ARG 66 HB3 -0.97 0.02 0.05 -0.04 1.80 0.85 1rqeA1 ARG 66 HG2 -0.78 0.04 -0.08 -0.04 1.67 0.80 1rqeA1 ARG 66 HG3 -0.35 -0.04 0.02 -0.04 1.67 1.26 1rqeA1 ARG 66 HD2 -1.10 0.01 -0.09 -0.04 3.22 2.01 1rqeA1 ARG 66 HD3 -0.32 -0.01 -0.05 -0.04 3.22 2.80 1rqeA1 PHE 67 H -0.19 0.49 0.09 -0.55 8.34 8.17 1rqeA1 PHE 67 HA -0.00 0.26 1.08 -0.75 4.62 5.20 1rqeA1 PHE 67 HB2 -0.06 0.07 0.04 -0.04 3.15 3.16 1rqeA1 PHE 67 HB3 -0.02 -0.03 0.00 -0.04 3.06 2.98 1rqeA1 PHE 67 HD2 -0.03 0.05 -0.03 -0.04 7.28 7.23 1rqeA1 PHE 67 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.25 1rqeA1 PHE 67 HZ 0.01 -0.04 -0.06 -0.04 7.32 7.20 1rqeA1 LEU 68 H 0.02 0.33 0.09 -0.55 8.37 8.27 1rqeA1 LEU 68 HA 0.09 0.20 0.78 -0.75 4.35 4.67 1rqeA1 LEU 68 HB2 -0.01 0.00 0.10 -0.04 1.64 1.69 1rqeA1 LEU 68 HB3 0.03 0.03 0.14 -0.04 1.64 1.80 1rqeA1 LEU 68 HG 0.06 0.07 -0.13 -0.04 1.64 1.60 1rqeA1 LEU 68 HD13 0.00 -0.03 -0.14 -0.04 0.93 0.72 1rqeA1 LEU 68 HD23 0.06 0.04 -0.22 -0.04 0.89 0.72 1rqeA1 ASN 69 H 0.01 0.12 -0.29 -0.55 8.53 7.83 1rqeA1 ASN 69 HA 0.27 0.04 0.23 -0.75 4.76 4.54 1rqeA1 ASN 69 HB2 0.08 -0.01 -0.18 -0.04 2.88 2.73 1rqeA1 ASN 69 HB3 -0.20 0.13 -0.08 -0.04 2.79 2.60 1rqeA1 ASN 69 HD21 -0.04 -0.01 -0.13 -0.04 7.03 6.81 1rqeA1 ASN 69 HD22 -0.42 0.52 -0.07 -0.04 7.74 7.73 1rqeA1 GLU 70 H -0.08 0.83 -0.06 -0.55 8.60 8.74 1rqeA1 GLU 70 HA 0.12 0.18 0.87 -0.75 4.29 4.71 1rqeA1 GLU 70 HB2 -0.01 0.12 -0.11 -0.04 2.09 2.05 1rqeA1 GLU 70 HB3 -0.07 -0.07 0.00 -0.04 1.99 1.82 1rqeA1 GLU 70 HG2 -0.01 -0.03 -0.30 -0.04 2.34 1.95 1rqeA1 GLU 70 HG3 0.01 0.03 0.05 -0.04 2.34 2.38 1rqeA1 ASP 71 H 0.19 0.20 0.08 -0.55 8.40 8.32 1rqeA1 ASP 71 HA 0.09 0.22 0.65 -0.75 4.63 4.84 1rqeA1 ASP 71 HB2 0.45 0.16 0.04 -0.04 2.71 3.32 1rqeA1 ASP 71 HB3 0.22 -0.06 0.16 -0.04 2.70 2.98 1rqeA1 PRO 72 HA 0.02 0.11 0.38 -0.51 4.44 4.44 1rqeA1 PRO 72 HB2 -0.73 0.00 0.04 -0.04 2.28 1.56 1rqeA1 PRO 72 HB3 -0.51 -0.00 0.07 -0.04 2.02 1.53 1rqeA1 PRO 72 HG2 -1.68 0.04 0.11 -0.04 2.03 0.46 1rqeA1 PRO 72 HG3 -0.62 0.18 0.17 -0.04 2.03 1.72 1rqeA1 PRO 72 HD2 -0.18 0.02 0.19 -0.04 3.68 3.67 1rqeA1 PRO 72 HD3 -0.41 0.41 0.35 -0.04 3.65 3.96 1rqeA1 TRP 73 H 0.17 0.16 -0.19 -0.55 7.97 7.57 1rqeA1 TRP 73 HA 0.04 0.12 0.43 -0.75 4.62 4.45 1rqeA1 TRP 73 HB2 0.10 -0.00 -0.01 -0.04 3.23 3.28 1rqeA1 TRP 73 HB3 0.04 0.09 0.02 -0.04 3.23 3.34 1rqeA1 TRP 73 HD1 0.22 0.01 -0.05 -0.04 7.22 7.36 1rqeA1 TRP 73 HE1 0.56 0.10 -0.02 -0.04 10.20 10.80 1rqeA1 TRP 73 HE3 -0.10 0.06 -0.02 -0.04 7.59 7.49 1rqeA1 TRP 73 HZ2 0.28 -0.01 -0.06 -0.04 7.44 7.61 1rqeA1 TRP 73 HZ3 -0.18 0.15 -0.47 -0.04 7.13 6.59 1rqeA1 TRP 73 HH2 -0.54 0.12 -0.09 -0.04 7.19 6.63 1rqeA1 GLU 74 H 0.20 0.18 -0.38 -0.55 8.60 8.05 1rqeA1 GLU 74 HA 0.06 0.11 0.52 -0.75 4.29 4.23 1rqeA1 GLU 74 HB2 0.11 -0.06 0.10 -0.04 2.09 2.20 1rqeA1 GLU 74 HB3 0.06 0.12 0.11 -0.04 1.99 2.23 1rqeA1 GLU 74 HG2 0.03 0.04 0.03 -0.04 2.34 2.41 1rqeA1 GLU 74 HG3 -0.00 -0.01 -0.02 -0.04 2.34 2.27 1rqeA1 ARG 75 H 0.03 0.32 -0.15 -0.55 8.46 8.10 1rqeA1 ARG 75 HA -0.23 0.03 0.46 -0.75 4.34 3.84 1rqeA1 ARG 75 HB2 -0.05 -0.02 0.06 -0.04 1.90 1.85 1rqeA1 ARG 75 HB3 0.14 0.09 0.19 -0.04 1.80 2.18 1rqeA1 ARG 75 HG2 -0.02 0.05 -0.23 -0.04 1.67 1.42 1rqeA1 ARG 75 HG3 -0.56 -0.06 0.05 -0.04 1.67 1.06 1rqeA1 ARG 75 HD2 0.23 -0.07 0.00 -0.04 3.22 3.34 1rqeA1 ARG 75 HD3 0.35 0.10 0.02 -0.04 3.22 3.64 1rqeA1 LEU 76 H -0.10 0.61 -0.05 -0.55 8.37 8.29 1rqeA1 LEU 76 HA -0.31 0.01 0.36 -0.75 4.35 3.65 1rqeA1 LEU 76 HB2 -1.93 -0.10 0.05 -0.04 1.64 -0.39 1rqeA1 LEU 76 HB3 -0.51 0.02 0.15 -0.04 1.64 1.25 1rqeA1 LEU 76 HG -0.34 0.26 -0.34 -0.04 1.64 1.19 1rqeA1 LEU 76 HD13 -0.55 -0.04 -0.14 -0.04 0.93 0.16 1rqeA1 LEU 76 HD23 -0.82 -0.01 -0.08 -0.04 0.89 -0.06 1rqeA1 ARG 77 H -0.07 0.48 -0.18 -0.55 8.46 8.14 1rqeA1 ARG 77 HA -0.06 0.20 0.43 -0.75 4.34 4.16 1rqeA1 ARG 77 HB2 -0.01 0.00 0.21 -0.04 1.90 2.07 1rqeA1 ARG 77 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.73 1rqeA1 ARG 77 HG2 -0.01 0.07 0.09 -0.04 1.67 1.78 1rqeA1 ARG 77 HG3 0.04 0.04 0.12 -0.04 1.67 1.83 1rqeA1 ARG 77 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 1rqeA1 ARG 77 HD3 0.01 -0.02 0.01 -0.04 3.22 3.17 1rqeA1 THR 78 H -0.11 0.50 -0.22 -0.55 8.28 7.90 1rqeA1 THR 78 HA -0.04 0.03 0.46 -0.75 4.39 4.09 1rqeA1 THR 78 HB -0.26 0.06 0.17 -0.04 4.32 4.25 1rqeA1 THR 78 HG23 -0.06 -0.03 -0.05 -0.04 1.22 1.03 1rqeA1 PHE 79 H -0.14 0.61 -0.04 -0.55 8.34 8.22 1rqeA1 PHE 79 HA -0.02 -0.07 0.37 -0.75 4.62 4.14 1rqeA1 PHE 79 HB2 -0.08 0.14 0.13 -0.04 3.15 3.30 1rqeA1 PHE 79 HB3 -0.05 -0.03 -0.06 -0.04 3.06 2.88 1rqeA1 PHE 79 HD2 0.02 -0.01 -0.04 -0.04 7.28 7.22 1rqeA1 PHE 79 HE2 0.08 0.02 -0.01 -0.04 7.38 7.43 1rqeA1 PHE 79 HZ 0.08 -0.03 -0.01 -0.04 7.32 7.32 1rqeA1 ARG 80 H 0.03 0.53 -0.26 -0.55 8.46 8.21 1rqeA1 ARG 80 HA -0.01 0.04 0.30 -0.75 4.34 3.93 1rqeA1 ARG 80 HB2 -0.06 0.05 0.16 -0.04 1.90 2.01 1rqeA1 ARG 80 HB3 -0.03 0.11 0.16 -0.04 1.80 2.01 1rqeA1 ARG 80 HG2 -0.03 0.01 -0.07 -0.04 1.67 1.54 1rqeA1 ARG 80 HG3 -0.02 -0.05 -0.22 -0.04 1.67 1.33 1rqeA1 ARG 80 HD2 -0.05 0.03 0.16 -0.04 3.22 3.32 1rqeA1 ARG 80 HD3 -0.03 -0.03 0.04 -0.04 3.22 3.15 1rqeA1 LYS 81 H 0.01 0.38 -0.26 -0.55 8.42 7.99 1rqeA1 LYS 81 HA -0.00 0.06 0.48 -0.75 4.32 4.10 1rqeA1 LYS 81 HB2 -0.01 0.07 0.14 -0.04 1.87 2.03 1rqeA1 LYS 81 HB3 0.00 0.01 0.16 -0.04 1.79 1.92 1rqeA1 LYS 81 HG2 0.00 -0.03 -0.09 -0.04 1.46 1.30 1rqeA1 LYS 81 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.45 1rqeA1 LYS 81 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.60 1rqeA1 LYS 81 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1rqeA1 LYS 81 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1rqeA1 LYS 81 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.88 1rqeA1 LEU 82 H 0.05 0.70 0.04 -0.55 8.37 8.61 1rqeA1 LEU 82 HA 0.02 0.03 0.51 -0.75 4.35 4.15 1rqeA1 LEU 82 HB2 0.13 0.06 0.08 -0.04 1.64 1.87 1rqeA1 LEU 82 HB3 0.06 -0.16 0.07 -0.04 1.64 1.57 1rqeA1 LEU 82 HG 0.03 0.11 0.05 -0.04 1.64 1.79 1rqeA1 LEU 82 HD13 0.06 -0.02 0.02 -0.04 0.93 0.94 1rqeA1 LEU 82 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 1rqeA1 MET 83 H 0.03 0.55 -0.48 -0.55 8.47 8.03 1rqeA1 MET 83 HA -0.00 0.07 0.77 -0.75 4.52 4.61 1rqeA1 MET 83 HB2 -0.03 0.11 0.11 -0.04 2.15 2.31 1rqeA1 MET 83 HB3 -0.03 -0.12 0.09 -0.04 2.03 1.92 1rqeA1 MET 83 HG2 -0.00 0.12 -0.15 -0.04 2.63 2.56 1rqeA1 MET 83 HG3 0.04 -0.04 -0.37 -0.04 2.56 2.15 1rqeA1 MET 83 HE3 -0.31 0.04 -0.07 -0.04 2.10 1.72 1rqeA1 PRO 84 HA -0.02 0.24 0.53 -0.51 4.44 4.69 1rqeA1 PRO 84 HB2 -0.01 -0.04 0.03 -0.04 2.28 2.22 1rqeA1 PRO 84 HB3 -0.01 0.10 0.15 -0.04 2.02 2.23 1rqeA1 PRO 84 HG2 -0.01 -0.07 0.03 -0.04 2.03 1.94 1rqeA1 PRO 84 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 1rqeA1 PRO 84 HD2 -0.00 0.06 -0.09 -0.04 3.68 3.60 1rqeA1 PRO 84 HD3 0.00 0.42 -0.24 -0.04 3.65 3.79 1rqeA1 ASN 85 H -0.02 0.04 -0.23 -0.55 8.53 7.78 1rqeA1 ASN 85 HA -0.03 0.18 0.67 -0.75 4.76 4.83 1rqeA1 ASN 85 HB2 -0.02 0.03 0.01 -0.04 2.88 2.86 1rqeA1 ASN 85 HB3 -0.03 -0.00 0.12 -0.04 2.79 2.84 1rqeA1 ASN 85 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.93 1rqeA1 ASN 85 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.68 1rqeA1 SER 86 H -0.05 0.31 -0.33 -0.55 8.46 7.84 1rqeA1 SER 86 HA -0.10 0.26 0.96 -0.75 4.49 4.86 1rqeA1 SER 86 HB2 -0.07 0.08 -0.04 -0.04 3.95 3.88 1rqeA1 SER 86 HB3 -0.10 -0.06 -0.14 -0.04 3.93 3.59 1rqeA1 ARG 87 H -0.22 0.21 0.11 -0.55 8.46 8.01 1rqeA1 ARG 87 HA -0.19 0.16 0.66 -0.75 4.34 4.21 1rqeA1 ARG 87 HB2 -0.54 0.00 0.37 -0.04 1.90 1.69 1rqeA1 ARG 87 HB3 -0.48 -0.06 0.04 -0.04 1.80 1.26 1rqeA1 ARG 87 HG2 -0.29 0.03 0.04 -0.04 1.67 1.41 1rqeA1 ARG 87 HG3 -0.41 0.08 0.13 -0.04 1.67 1.43 1rqeA1 ARG 87 HD2 -1.55 0.04 0.03 -0.04 3.22 1.69 1rqeA1 ARG 87 HD3 -0.61 -0.07 -0.02 -0.04 3.22 2.48 1rqeA1 LEU 88 H -0.14 0.32 0.22 -0.55 8.37 8.22 1rqeA1 LEU 88 HA -0.15 0.12 0.67 -0.75 4.35 4.24 1rqeA1 LEU 88 HB2 -0.13 -0.10 0.10 -0.04 1.64 1.47 1rqeA1 LEU 88 HB3 -0.11 -0.06 0.06 -0.04 1.64 1.49 1rqeA1 LEU 88 HG -0.09 0.21 0.08 -0.04 1.64 1.80 1rqeA1 LEU 88 HD13 -0.06 -0.01 -0.16 -0.04 0.93 0.66 1rqeA1 LEU 88 HD23 -0.10 -0.01 -0.19 -0.04 0.89 0.55 1rqeA1 GLN 89 H -0.12 0.57 0.31 -0.55 8.47 8.69 1rqeA1 GLN 89 HA -0.13 0.31 1.01 -0.75 4.36 4.79 1rqeA1 GLN 89 HB2 -0.11 0.03 -0.32 -0.04 2.15 1.71 1rqeA1 GLN 89 HB3 -0.07 -0.16 -0.25 -0.04 2.02 1.50 1rqeA1 GLN 89 HG2 -0.02 -0.01 -0.16 -0.04 2.40 2.17 1rqeA1 GLN 89 HG3 -0.01 0.12 -0.04 -0.04 2.39 2.42 1rqeA1 GLN 89 HE21 0.08 -0.01 -0.23 -0.04 6.97 6.77 1rqeA1 GLN 89 HE22 0.00 -0.02 -0.20 -0.04 7.69 7.43 1rqeA1 MET 90 H -0.08 0.60 0.33 -0.55 8.47 8.78 1rqeA1 MET 90 HA 0.04 0.19 0.86 -0.75 4.52 4.87 1rqeA1 MET 90 HB2 0.22 -0.05 -0.28 -0.04 2.15 2.00 1rqeA1 MET 90 HB3 0.11 0.02 -0.32 -0.04 2.03 1.80 1rqeA1 MET 90 HG2 -0.30 0.10 -0.13 -0.04 2.63 2.25 1rqeA1 MET 90 HG3 0.11 -0.05 -0.59 -0.04 2.56 1.99 1rqeA1 MET 90 HE3 0.32 -0.01 -0.21 -0.04 2.10 2.16 1rqeA1 LEU 91 H 0.03 0.30 0.24 -0.55 8.37 8.39 1rqeA1 LEU 91 HA 0.05 0.29 0.90 -0.75 4.35 4.84 1rqeA1 LEU 91 HB2 -0.08 0.01 -0.02 -0.04 1.64 1.51 1rqeA1 LEU 91 HB3 -0.02 -0.13 0.16 -0.04 1.64 1.61 1rqeA1 LEU 91 HG 0.15 0.04 -0.28 -0.04 1.64 1.51 1rqeA1 LEU 91 HD13 -0.28 0.04 -0.07 -0.04 0.93 0.58 1rqeA1 LEU 91 HD23 -0.16 -0.03 -0.06 -0.04 0.89 0.60 1rqeA1 LEU 92 H 0.21 0.83 0.26 -0.55 8.37 9.12 1rqeA1 LEU 92 HA 0.06 0.12 0.86 -0.75 4.35 4.65 1rqeA1 LEU 92 HB2 0.25 -0.01 -0.27 -0.04 1.64 1.57 1rqeA1 LEU 92 HB3 0.21 0.02 -0.02 -0.04 1.64 1.81 1rqeA1 LEU 92 HG 0.01 0.02 -0.22 -0.04 1.64 1.40 1rqeA1 LEU 92 HD13 -0.13 0.00 -0.14 -0.04 0.93 0.62 1rqeA1 LEU 92 HD23 0.28 0.01 -0.13 -0.04 0.89 1.01 1rqeA1 ARG 93 H -0.02 0.41 0.08 -0.55 8.46 8.38 1rqeA1 ARG 93 HA -0.66 0.17 0.81 -0.75 4.34 3.90 1rqeA1 ARG 93 HB2 -0.39 0.00 0.18 -0.04 1.90 1.66 1rqeA1 ARG 93 HB3 -0.64 0.00 0.04 -0.04 1.80 1.16 1rqeA1 ARG 93 HG2 -0.10 0.69 0.15 -0.04 1.67 2.36 1rqeA1 ARG 93 HG3 -0.03 -0.00 -0.01 -0.04 1.67 1.58 1rqeA1 ARG 93 HD2 0.35 -0.14 -0.07 -0.04 3.22 3.31 1rqeA1 ARG 93 HD3 0.03 0.02 0.13 -0.04 3.22 3.36 1rqeA1 GLY 94 H -0.13 0.27 0.18 -0.55 8.43 8.21 1rqeA1 GLY 94 HA2 -0.07 0.01 0.37 -0.51 4.01 3.80 1rqeA1 GLY 94 HA3 -0.17 0.04 0.38 -0.51 4.01 3.75 1rqeA1 GLN 95 H -0.21 0.31 0.32 -0.55 8.47 8.34 1rqeA1 GLN 95 HA -0.06 0.02 0.47 -0.75 4.36 4.04 1rqeA1 GLN 95 HB2 -0.18 0.08 0.29 -0.04 2.15 2.29 1rqeA1 GLN 95 HB3 -0.62 0.03 0.11 -0.04 2.02 1.50 1rqeA1 GLN 95 HG2 0.01 -0.04 0.09 -0.04 2.40 2.42 1rqeA1 GLN 95 HG3 -0.01 -0.14 0.26 -0.04 2.39 2.45 1rqeA1 GLN 95 HE21 0.06 -0.15 -0.06 -0.04 6.97 6.78 1rqeA1 GLN 95 HE22 0.06 0.73 0.05 -0.04 7.69 8.49 1rqeA1 ASN 96 H -0.24 0.45 -0.27 -0.55 8.53 7.93 1rqeA1 ASN 96 HA -0.08 0.33 0.53 -0.75 4.76 4.79 1rqeA1 ASN 96 HB2 -0.17 0.21 0.04 -0.04 2.88 2.91 1rqeA1 ASN 96 HB3 -0.08 0.07 -0.14 -0.04 2.79 2.59 1rqeA1 ASN 96 HD21 0.11 -0.01 -0.32 -0.04 7.03 6.77 1rqeA1 ASN 96 HD22 -0.05 0.05 -0.52 -0.04 7.74 7.17 1rqeA1 LEU 97 H -0.13 0.52 -0.40 -0.55 8.37 7.81 1rqeA1 LEU 97 HA -0.26 0.02 0.17 -0.75 4.35 3.52 1rqeA1 LEU 97 HB2 -0.34 0.14 -0.13 -0.04 1.64 1.27 1rqeA1 LEU 97 HB3 -0.78 -0.09 0.11 -0.04 1.64 0.84 1rqeA1 LEU 97 HG -0.08 0.08 -0.26 -0.04 1.64 1.34 1rqeA1 LEU 97 HD13 -0.34 -0.01 -0.23 -0.04 0.93 0.31 1rqeA1 LEU 97 HD23 -0.17 -0.02 -0.03 -0.04 0.89 0.63 1rqeA1 LEU 98 H -0.52 0.12 0.16 -0.55 8.37 7.57 1rqeA1 LEU 98 HA -0.14 0.15 0.89 -0.75 4.35 4.50 1rqeA1 LEU 98 HB2 -0.50 -0.01 0.10 -0.04 1.64 1.19 1rqeA1 LEU 98 HB3 -0.16 0.00 0.24 -0.04 1.64 1.68 1rqeA1 LEU 98 HG -0.41 -0.05 -0.09 -0.04 1.64 1.04 1rqeA1 LEU 98 HD13 -0.39 -0.03 0.02 -0.04 0.93 0.49 1rqeA1 LEU 98 HD23 -0.11 0.12 0.14 -0.04 0.89 1.01 1rqeA1 GLY 99 H -0.14 0.76 -0.06 -0.55 8.43 8.45 1rqeA1 GLY 99 HA2 -0.33 0.17 0.81 -0.51 4.01 4.15 1rqeA1 GLY 99 HA3 -0.10 -0.01 0.44 -0.51 4.01 3.83 1rqeA1 TYR 100 H -0.14 0.21 0.24 -0.55 8.29 8.06 1rqeA1 TYR 100 HA -0.02 0.14 0.74 -0.75 4.56 4.66 1rqeA1 TYR 100 HB2 -0.03 -0.04 0.14 -0.04 3.06 3.09 1rqeA1 TYR 100 HB3 -0.07 0.01 0.10 -0.04 2.98 2.98 1rqeA1 TYR 100 HD2 -0.16 0.08 0.03 -0.04 7.15 7.06 1rqeA1 TYR 100 HE2 -0.10 0.07 -0.03 -0.04 6.85 6.75 1rqeA1 ARG 101 H -0.68 0.20 0.05 -0.55 8.46 7.48 1rqeA1 ARG 101 HA -0.18 0.12 0.68 -0.75 4.34 4.21 1rqeA1 ARG 101 HB2 -0.40 0.00 0.14 -0.04 1.90 1.60 1rqeA1 ARG 101 HB3 -0.45 0.02 -0.13 -0.04 1.80 1.19 1rqeA1 ARG 101 HG2 -1.79 -0.11 -0.03 -0.04 1.67 -0.30 1rqeA1 ARG 101 HG3 -1.34 0.15 -0.27 -0.04 1.67 0.18 1rqeA1 ARG 101 HD2 -0.37 0.06 -0.00 -0.04 3.22 2.86 1rqeA1 ARG 101 HD3 -0.24 -0.04 -0.03 -0.04 3.22 2.88 1rqeA1 HIS 102 H -0.09 0.12 0.11 -0.55 8.41 8.00 1rqeA1 HIS 102 HA -0.18 0.13 0.25 -0.75 4.63 4.08 1rqeA1 HIS 102 HB2 -0.18 0.03 0.02 -0.04 3.26 3.09 1rqeA1 HIS 102 HB3 -0.11 -0.00 -0.01 -0.04 3.20 3.03 1rqeA1 HIS 102 HD2 -0.07 -0.12 -0.04 -0.04 6.97 6.69 1rqeA1 HIS 102 HE1 0.07 0.01 0.06 -0.04 7.75 7.84 1rqeA1 TYR 103 H 0.07 0.39 0.29 -0.55 8.29 8.49 1rqeA1 TYR 103 HA -0.04 0.22 0.92 -0.75 4.56 4.91 1rqeA1 TYR 103 HB2 -0.03 -0.03 0.01 -0.04 3.06 2.97 1rqeA1 TYR 103 HB3 0.01 -0.13 0.08 -0.04 2.98 2.91 1rqeA1 TYR 103 HD2 -0.10 -0.00 -0.05 -0.04 7.15 6.97 1rqeA1 TYR 103 HE2 -0.23 0.10 -0.01 -0.04 6.85 6.68 1rqeA1 ASN 104 H 0.16 0.12 0.11 -0.55 8.53 8.38 1rqeA1 ASN 104 HA 0.04 0.23 0.47 -0.75 4.76 4.74 1rqeA1 ASN 104 HB2 0.06 0.36 -0.10 -0.04 2.88 3.16 1rqeA1 ASN 104 HB3 0.12 -0.20 0.10 -0.04 2.79 2.76 1rqeA1 ASN 104 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.89 1rqeA1 ASN 104 HD22 0.02 0.48 -0.40 -0.04 7.74 7.80 1rqeA1 ASP 105 H -0.04 0.30 0.16 -0.55 8.40 8.28 1rqeA1 ASP 105 HA 0.07 0.06 0.31 -0.75 4.63 4.32 1rqeA1 ASP 105 HB2 -0.19 0.02 0.11 -0.04 2.71 2.61 1rqeA1 ASP 105 HB3 -0.55 0.02 0.00 -0.04 2.70 2.13 1rqeA1 GLU 106 H 0.04 0.13 -0.25 -0.55 8.60 7.97 1rqeA1 GLU 106 HA 0.03 0.10 0.29 -0.75 4.29 3.96 1rqeA1 GLU 106 HB2 -0.02 0.07 0.09 -0.04 2.09 2.19 1rqeA1 GLU 106 HB3 0.03 0.07 0.10 -0.04 1.99 2.15 1rqeA1 GLU 106 HG2 0.13 -0.02 0.01 -0.04 2.34 2.42 1rqeA1 GLU 106 HG3 0.16 0.05 -0.19 -0.04 2.34 2.32 1rqeA1 VAL 107 H 0.13 0.45 -0.35 -0.55 8.24 7.92 1rqeA1 VAL 107 HA 0.16 0.04 0.45 -0.75 4.13 4.02 1rqeA1 VAL 107 HB 0.11 0.11 0.00 -0.04 2.12 2.31 1rqeA1 VAL 107 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 1rqeA1 VAL 107 HG23 0.26 -0.01 0.01 -0.04 0.95 1.17 1rqeA1 VAL 108 H 0.12 0.30 -0.13 -0.55 8.24 7.98 1rqeA1 VAL 108 HA 0.10 0.00 0.34 -0.75 4.13 3.82 1rqeA1 VAL 108 HB 0.26 0.16 0.13 -0.04 2.12 2.62 1rqeA1 VAL 108 HG13 0.03 -0.02 -0.25 -0.04 0.97 0.70 1rqeA1 VAL 108 HG23 0.10 0.01 -0.04 -0.04 0.95 0.97 1rqeA1 ASP 109 H 0.11 0.58 -0.15 -0.55 8.40 8.39 1rqeA1 ASP 109 HA -0.04 0.04 0.30 -0.75 4.63 4.17 1rqeA1 ASP 109 HB2 -0.03 0.09 0.11 -0.04 2.71 2.83 1rqeA1 ASP 109 HB3 -0.05 0.02 -0.03 -0.04 2.70 2.60 1rqeA1 ARG 110 H -0.08 0.48 -0.20 -0.55 8.46 8.10 1rqeA1 ARG 110 HA -0.19 0.02 0.40 -0.75 4.34 3.82 1rqeA1 ARG 110 HB2 -0.21 0.09 0.22 -0.04 1.90 1.97 1rqeA1 ARG 110 HB3 -0.31 -0.07 -0.05 -0.04 1.80 1.33 1rqeA1 ARG 110 HG2 -0.55 0.01 0.05 -0.04 1.67 1.14 1rqeA1 ARG 110 HG3 -1.44 0.00 0.02 -0.04 1.67 0.20 1rqeA1 ARG 110 HD2 -1.26 -0.06 -0.01 -0.04 3.22 1.86 1rqeA1 ARG 110 HD3 -0.46 0.00 0.03 -0.04 3.22 2.76 1rqeA1 PHE 111 H 0.22 0.73 -0.09 -0.55 8.34 8.65 1rqeA1 PHE 111 HA 0.30 -0.03 0.36 -0.75 4.62 4.50 1rqeA1 PHE 111 HB2 0.13 -0.00 0.04 -0.04 3.15 3.28 1rqeA1 PHE 111 HB3 0.11 0.07 0.10 -0.04 3.06 3.30 1rqeA1 PHE 111 HD2 0.27 0.04 -0.23 -0.04 7.28 7.31 1rqeA1 PHE 111 HE2 0.20 0.00 -0.12 -0.04 7.38 7.42 1rqeA1 PHE 111 HZ -0.07 -0.03 -0.08 -0.04 7.32 7.10 1rqeA1 VAL 112 H 0.25 0.71 -0.04 -0.55 8.24 8.61 1rqeA1 VAL 112 HA 0.32 -0.02 0.32 -0.75 4.13 3.99 1rqeA1 VAL 112 HB -0.03 0.08 0.05 -0.04 2.12 2.18 1rqeA1 VAL 112 HG13 -0.38 -0.00 -0.35 -0.04 0.97 0.20 1rqeA1 VAL 112 HG23 0.08 0.01 -0.03 -0.04 0.95 0.98 1rqeA1 ASP 113 H -0.00 0.61 -0.12 -0.55 8.40 8.35 1rqeA1 ASP 113 HA -0.03 0.07 0.34 -0.75 4.63 4.26 1rqeA1 ASP 113 HB2 -0.06 0.04 0.10 -0.04 2.71 2.75 1rqeA1 ASP 113 HB3 -0.07 0.04 0.16 -0.04 2.70 2.79 1rqeA1 LYS 114 H -0.03 0.59 -0.15 -0.55 8.42 8.28 1rqeA1 LYS 114 HA -0.07 0.02 0.44 -0.75 4.32 3.96 1rqeA1 LYS 114 HB2 -0.15 0.18 0.12 -0.04 1.87 1.99 1rqeA1 LYS 114 HB3 -0.55 -0.09 -0.01 -0.04 1.79 1.09 1rqeA1 LYS 114 HG2 -0.15 0.06 0.03 -0.04 1.46 1.36 1rqeA1 LYS 114 HG3 -0.27 -0.16 -0.04 -0.04 1.46 0.95 1rqeA1 LYS 114 HD2 -0.36 -0.08 0.03 -0.04 1.69 1.24 1rqeA1 LYS 114 HD3 -0.16 0.09 0.05 -0.04 1.68 1.62 1rqeA1 LYS 114 HE2 -0.13 -0.19 0.04 -0.04 2.99 2.67 1rqeA1 LYS 114 HE3 -0.13 0.04 0.02 -0.04 2.99 2.87 1rqeA1 SER 115 H 0.13 0.49 -0.37 -0.55 8.46 8.15 1rqeA1 SER 115 HA 0.20 -0.03 0.43 -0.75 4.49 4.33 1rqeA1 SER 115 HB2 0.47 0.22 0.14 -0.04 3.95 4.74 1rqeA1 SER 115 HB3 0.32 -0.10 -0.09 -0.04 3.93 4.02 1rqeA1 ALA 116 H 0.18 0.56 -0.03 -0.55 8.40 8.56 1rqeA1 ALA 116 HA 0.22 0.22 0.50 -0.75 4.34 4.52 1rqeA1 ALA 116 HB3 0.10 0.03 0.07 -0.04 1.41 1.57 1rqeA1 GLU 117 H 0.04 0.53 -0.06 -0.55 8.60 8.56 1rqeA1 GLU 117 HA 0.00 0.06 0.38 -0.75 4.29 3.98 1rqeA1 GLU 117 HB2 -0.02 0.14 0.14 -0.04 2.09 2.31 1rqeA1 GLU 117 HB3 -0.03 0.01 0.10 -0.04 1.99 2.04 1rqeA1 GLU 117 HG2 -0.03 -0.00 -0.05 -0.04 2.34 2.22 1rqeA1 GLU 117 HG3 -0.03 0.01 0.05 -0.04 2.34 2.34 1rqeA1 ASN 118 H 0.03 0.28 -0.48 -0.55 8.53 7.83 1rqeA1 ASN 118 HA -0.01 0.13 0.67 -0.75 4.76 4.80 1rqeA1 ASN 118 HB2 0.08 0.07 0.10 -0.04 2.88 3.09 1rqeA1 ASN 118 HB3 -0.02 -0.08 0.09 -0.04 2.79 2.74 1rqeA1 ASN 118 HD21 -0.12 -0.17 0.00 -0.04 7.03 6.70 1rqeA1 ASN 118 HD22 0.12 0.30 0.06 -0.04 7.74 8.19 1rqeA1 GLY 119 H -0.01 0.49 -0.52 -0.55 8.43 7.84 1rqeA1 GLY 119 HA2 -0.03 0.06 0.22 -0.51 4.01 3.75 1rqeA1 GLY 119 HA3 -0.07 0.15 0.88 -0.51 4.01 4.46 1rqeA1 MET 120 H -0.07 0.52 0.09 -0.55 8.47 8.45 1rqeA1 MET 120 HA -0.18 -0.05 0.39 -0.75 4.52 3.93 1rqeA1 MET 120 HB2 -0.26 -0.03 -0.09 -0.04 2.15 1.73 1rqeA1 MET 120 HB3 -0.08 -0.00 -0.29 -0.04 2.03 1.62 1rqeA1 MET 120 HG2 -0.64 -0.11 -0.27 -0.04 2.63 1.57 1rqeA1 MET 120 HG3 -1.30 0.03 -0.49 -0.04 2.56 0.76 1rqeA1 MET 120 HE3 -0.07 0.01 -0.25 -0.04 2.10 1.74 1rqeA1 ASP 121 H -0.15 0.15 0.20 -0.55 8.40 8.05 1rqeA1 ASP 121 HA 0.08 0.26 0.97 -0.75 4.63 5.18 1rqeA1 ASP 121 HB2 -0.13 0.01 0.23 -0.04 2.71 2.77 1rqeA1 ASP 121 HB3 -0.06 -0.03 0.06 -0.04 2.70 2.64 1rqeA1 VAL 122 H -0.15 0.53 0.30 -0.55 8.24 8.36 1rqeA1 VAL 122 HA 0.21 0.28 1.04 -0.75 4.13 4.91 1rqeA1 VAL 122 HB -0.11 -0.09 0.08 -0.04 2.12 1.96 1rqeA1 VAL 122 HG13 0.09 -0.03 -0.30 -0.04 0.97 0.69 1rqeA1 VAL 122 HG23 -0.30 0.02 -0.18 -0.04 0.95 0.44 1rqeA1 PHE 123 H 0.49 0.81 0.18 -0.55 8.34 9.26 1rqeA1 PHE 123 HA 0.13 0.10 0.92 -0.75 4.62 5.01 1rqeA1 PHE 123 HB2 0.11 0.07 0.12 -0.04 3.15 3.41 1rqeA1 PHE 123 HB3 0.13 -0.07 -0.14 -0.04 3.06 2.94 1rqeA1 PHE 123 HD2 0.15 0.04 -0.26 -0.04 7.28 7.17 1rqeA1 PHE 123 HE2 0.15 0.10 -0.25 -0.04 7.38 7.34 1rqeA1 PHE 123 HZ 0.07 0.03 -0.30 -0.04 7.32 7.08 1rqeA1 ARG 124 H 0.12 0.58 0.20 -0.55 8.46 8.80 1rqeA1 ARG 124 HA 0.16 0.22 0.72 -0.75 4.34 4.68 1rqeA1 ARG 124 HB2 0.06 -0.02 -0.01 -0.04 1.90 1.89 1rqeA1 ARG 124 HB3 0.04 -0.00 0.26 -0.04 1.80 2.05 1rqeA1 ARG 124 HG2 0.05 -0.07 -0.30 -0.04 1.67 1.31 1rqeA1 ARG 124 HG3 0.06 0.13 -0.15 -0.04 1.67 1.66 1rqeA1 ARG 124 HD2 -0.15 -0.07 -0.12 -0.04 3.22 2.84 1rqeA1 ARG 124 HD3 -0.14 -0.05 -0.18 -0.04 3.22 2.81 1rqeA1 VAL 125 H 0.16 0.63 0.32 -0.55 8.24 8.80 1rqeA1 VAL 125 HA 0.18 0.24 0.91 -0.75 4.13 4.71 1rqeA1 VAL 125 HB 0.10 0.03 0.11 -0.04 2.12 2.32 1rqeA1 VAL 125 HG13 0.03 -0.03 0.02 -0.04 0.97 0.96 1rqeA1 VAL 125 HG23 0.15 0.04 -0.16 -0.04 0.95 0.94 1rqeA1 PHE 126 H 0.12 0.44 0.46 -0.55 8.34 8.81 1rqeA1 PHE 126 HA 0.02 0.18 0.79 -0.75 4.62 4.86 1rqeA1 PHE 126 HB2 0.02 0.01 -0.05 -0.04 3.15 3.09 1rqeA1 PHE 126 HB3 0.01 0.04 -0.35 -0.04 3.06 2.71 1rqeA1 PHE 126 HD2 0.01 0.09 -0.29 -0.04 7.28 7.05 1rqeA1 PHE 126 HE2 -0.01 0.01 -0.22 -0.04 7.38 7.11 1rqeA1 PHE 126 HZ -0.01 0.06 -0.10 -0.04 7.32 7.22 1rqeA1 ASP 127 H 0.08 0.33 0.12 -0.55 8.40 8.38 1rqeA1 ASP 127 HA -0.42 0.18 0.82 -0.75 4.63 4.46 1rqeA1 ASP 127 HB2 -0.10 0.05 -0.17 -0.04 2.71 2.44 1rqeA1 ASP 127 HB3 -0.01 -0.00 0.05 -0.04 2.70 2.69 1rqeA1 ALA 128 H -0.20 0.23 0.11 -0.55 8.40 7.99 1rqeA1 ALA 128 HA 0.19 0.06 0.31 -0.75 4.34 4.14 1rqeA1 ALA 128 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 1rqeA1 MET 129 H 0.02 -0.04 -0.27 -0.55 8.47 7.64 1rqeA1 MET 129 HA 0.06 0.20 0.71 -0.75 4.52 4.74 1rqeA1 MET 129 HB2 0.05 -0.18 0.02 -0.04 2.15 2.00 1rqeA1 MET 129 HB3 0.05 0.30 0.04 -0.04 2.03 2.38 1rqeA1 MET 129 HG2 0.04 -0.21 -0.09 -0.04 2.63 2.33 1rqeA1 MET 129 HG3 0.10 0.19 -0.15 -0.04 2.56 2.66 1rqeA1 MET 129 HE3 0.04 0.04 -0.36 -0.04 2.10 1.78 1rqeA1 ASN 130 H 0.06 0.17 -0.25 -0.55 8.53 7.96 1rqeA1 ASN 130 HA 0.10 -0.02 0.32 -0.75 4.76 4.40 1rqeA1 ASN 130 HB2 0.14 0.39 0.01 -0.04 2.88 3.38 1rqeA1 ASN 130 HB3 0.12 -0.03 0.29 -0.04 2.79 3.14 1rqeA1 ASN 130 HD21 0.21 0.31 0.10 -0.04 7.03 7.61 1rqeA1 ASN 130 HD22 0.26 0.06 -0.00 -0.04 7.74 8.02 1rqeA1 ASP 131 H 0.04 -0.06 -0.17 -0.55 8.40 7.66 1rqeA1 ASP 131 HA 0.03 0.29 0.63 -0.75 4.63 4.83 1rqeA1 ASP 131 HB2 0.04 0.36 0.09 -0.04 2.71 3.16 1rqeA1 ASP 131 HB3 0.03 -0.14 0.23 -0.04 2.70 2.78 1rqeA1 PRO 132 HA 0.02 0.04 0.35 -0.51 4.44 4.35 1rqeA1 PRO 132 HB2 0.01 0.03 -0.00 -0.04 2.28 2.28 1rqeA1 PRO 132 HB3 0.02 0.08 0.03 -0.04 2.02 2.10 1rqeA1 PRO 132 HG2 0.02 0.07 0.10 -0.04 2.03 2.19 1rqeA1 PRO 132 HG3 0.04 0.09 0.08 -0.04 2.03 2.20 1rqeA1 PRO 132 HD2 0.02 0.05 0.23 -0.04 3.68 3.94 1rqeA1 PRO 132 HD3 0.03 0.59 0.46 -0.04 3.65 4.70 1rqeA1 ARG 133 H 0.01 0.17 -0.31 -0.55 8.46 7.78 1rqeA1 ARG 133 HA 0.01 0.13 0.49 -0.75 4.34 4.21 1rqeA1 ARG 133 HB2 0.01 -0.01 0.08 -0.04 1.90 1.94 1rqeA1 ARG 133 HB3 0.00 -0.02 0.08 -0.04 1.80 1.83 1rqeA1 ARG 133 HG2 0.00 0.06 0.06 -0.04 1.67 1.74 1rqeA1 ARG 133 HG3 0.00 -0.00 0.06 -0.04 1.67 1.69 1rqeA1 ARG 133 HD2 -0.01 -0.07 0.07 -0.04 3.22 3.17 1rqeA1 ARG 133 HD3 -0.01 0.10 0.05 -0.04 3.22 3.32 1rqeA1 ASN 134 H 0.00 0.34 -0.15 -0.55 8.53 8.18 1rqeA1 ASN 134 HA -0.03 0.04 0.45 -0.75 4.76 4.47 1rqeA1 ASN 134 HB2 -0.05 0.15 0.12 -0.04 2.88 3.07 1rqeA1 ASN 134 HB3 -0.17 -0.14 0.16 -0.04 2.79 2.60 1rqeA1 ASN 134 HD21 0.13 0.25 0.17 -0.04 7.03 7.53 1rqeA1 ASN 134 HD22 0.04 -0.13 0.14 -0.04 7.74 7.76 1rqeA1 MET 135 H -0.01 0.33 -0.68 -0.55 8.47 7.58 1rqeA1 MET 135 HA -0.03 0.03 0.80 -0.75 4.52 4.57 1rqeA1 MET 135 HB2 0.01 0.20 0.07 -0.04 2.15 2.39 1rqeA1 MET 135 HB3 0.02 -0.00 -0.02 -0.04 2.03 1.98 1rqeA1 MET 135 HG2 -0.03 -0.07 -0.35 -0.04 2.63 2.14 1rqeA1 MET 135 HG3 -0.01 0.01 -0.23 -0.04 2.56 2.28 1rqeA1 MET 135 HE3 0.06 0.04 -0.16 -0.04 2.10 1.99 1rqeA1 ALA 136 H 0.01 0.36 0.02 -0.55 8.40 8.24 1rqeA1 ALA 136 HA 0.01 0.10 0.37 -0.75 4.34 4.07 1rqeA1 ALA 136 HB3 0.03 0.04 0.15 -0.04 1.41 1.59 1rqeA1 HIS 137 H 0.11 0.17 -0.16 -0.55 8.41 7.98 1rqeA1 HIS 137 HA -0.02 0.15 0.46 -0.75 4.63 4.47 1rqeA1 HIS 137 HB2 -0.01 0.03 0.08 -0.04 3.26 3.32 1rqeA1 HIS 137 HB3 -0.01 -0.02 0.02 -0.04 3.20 3.14 1rqeA1 HIS 137 HD2 0.00 -0.02 -0.03 -0.04 6.97 6.87 1rqeA1 HIS 137 HE1 -0.02 0.06 -0.03 -0.04 7.75 7.71 1rqeA1 ALA 138 H 0.02 0.13 -0.21 -0.55 8.40 7.79 1rqeA1 ALA 138 HA -0.08 0.02 0.31 -0.75 4.34 3.83 1rqeA1 ALA 138 HB3 0.00 0.03 0.01 -0.04 1.41 1.42 1rqeA1 MET 139 H -0.02 0.55 -0.16 -0.55 8.47 8.28 1rqeA1 MET 139 HA -0.03 -0.02 0.32 -0.75 4.52 4.04 1rqeA1 MET 139 HB2 -0.02 0.15 0.15 -0.04 2.15 2.39 1rqeA1 MET 139 HB3 -0.02 0.13 -0.04 -0.04 2.03 2.06 1rqeA1 MET 139 HG2 0.02 -0.06 0.01 -0.04 2.63 2.55 1rqeA1 MET 139 HG3 0.01 -0.04 -0.19 -0.04 2.56 2.30 1rqeA1 MET 139 HE3 0.07 -0.02 -0.15 -0.04 2.10 1.95 1rqeA1 ALA 140 H -0.07 0.50 -0.06 -0.55 8.40 8.22 1rqeA1 ALA 140 HA -0.07 0.07 0.38 -0.75 4.34 3.97 1rqeA1 ALA 140 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 1rqeA1 ALA 141 H -0.25 0.55 -0.28 -0.55 8.40 7.87 1rqeA1 ALA 141 HA -0.18 -0.02 0.41 -0.75 4.34 3.80 1rqeA1 ALA 141 HB3 -0.24 0.02 0.04 -0.04 1.41 1.19 1rqeA1 VAL 142 H -0.18 0.58 -0.15 -0.55 8.24 7.94 1rqeA1 VAL 142 HA -0.40 -0.02 0.34 -0.75 4.13 3.29 1rqeA1 VAL 142 HB -0.13 0.18 0.12 -0.04 2.12 2.25 1rqeA1 VAL 142 HG13 -0.10 0.04 -0.49 -0.04 0.97 0.37 1rqeA1 VAL 142 HG23 -0.59 -0.00 -0.08 -0.04 0.95 0.24 1rqeA1 LYS 143 H -0.10 0.47 -0.09 -0.55 8.42 8.15 1rqeA1 LYS 143 HA -0.05 0.14 0.48 -0.75 4.32 4.15 1rqeA1 LYS 143 HB2 -0.06 0.07 0.18 -0.04 1.87 2.02 1rqeA1 LYS 143 HB3 -0.04 -0.04 0.05 -0.04 1.79 1.72 1rqeA1 LYS 143 HG2 -0.05 0.06 -0.01 -0.04 1.46 1.42 1rqeA1 LYS 143 HG3 -0.04 -0.00 0.04 -0.04 1.46 1.41 1rqeA1 LYS 143 HD2 -0.04 0.03 0.03 -0.04 1.69 1.66 1rqeA1 LYS 143 HD3 -0.05 0.11 0.09 -0.04 1.68 1.79 1rqeA1 LYS 143 HE2 -0.04 0.02 0.06 -0.04 2.99 2.99 1rqeA1 LYS 143 HE3 -0.03 -0.05 0.07 -0.04 2.99 2.94 1rqeA1 LYS 144 H -0.08 0.61 -0.08 -0.55 8.42 8.31 1rqeA1 LYS 144 HA -0.04 0.01 0.40 -0.75 4.32 3.93 1rqeA1 LYS 144 HB2 -0.06 -0.02 0.12 -0.04 1.87 1.86 1rqeA1 LYS 144 HB3 -0.08 0.12 0.14 -0.04 1.79 1.92 1rqeA1 LYS 144 HG2 -0.04 0.04 -0.13 -0.04 1.46 1.28 1rqeA1 LYS 144 HG3 -0.04 -0.04 0.05 -0.04 1.46 1.38 1rqeA1 LYS 144 HD2 -0.05 -0.06 -0.01 -0.04 1.69 1.53 1rqeA1 LYS 144 HD3 -0.06 0.01 -0.04 -0.04 1.68 1.55 1rqeA1 LYS 144 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1rqeA1 LYS 144 HE3 -0.04 -0.07 -0.03 -0.04 2.99 2.80 1rqeA1 ALA 145 H -0.10 0.39 -0.32 -0.55 8.40 7.83 1rqeA1 ALA 145 HA -0.04 0.01 0.50 -0.75 4.34 4.06 1rqeA1 ALA 145 HB3 -0.08 -0.02 0.05 -0.04 1.41 1.33 1rqeA1 GLY 146 H -0.04 0.44 -0.81 -0.55 8.43 7.48 1rqeA1 GLY 146 HA2 -0.01 0.06 0.35 -0.51 4.01 3.90 1rqeA1 GLY 146 HA3 0.00 -0.05 0.39 -0.51 4.01 3.84 1rqeA1 LYS 147 H -0.01 0.47 -0.08 -0.55 8.42 8.24 1rqeA1 LYS 147 HA 0.11 0.18 0.85 -0.75 4.32 4.71 1rqeA1 LYS 147 HB2 0.03 -0.08 -0.09 -0.04 1.87 1.69 1rqeA1 LYS 147 HB3 0.36 0.11 0.07 -0.04 1.79 2.29 1rqeA1 LYS 147 HG2 0.07 0.02 -0.26 -0.04 1.46 1.24 1rqeA1 LYS 147 HG3 0.34 -0.02 -0.04 -0.04 1.46 1.70 1rqeA1 LYS 147 HD2 0.13 -0.05 0.13 -0.04 1.69 1.87 1rqeA1 LYS 147 HD3 0.08 0.15 -0.24 -0.04 1.68 1.63 1rqeA1 LYS 147 HE2 0.06 0.03 -0.05 -0.04 2.99 2.99 1rqeA1 LYS 147 HE3 0.10 0.09 0.02 -0.04 2.99 3.15 1rqeA1 HIS 148 H 0.28 0.56 0.27 -0.55 8.41 8.97 1rqeA1 HIS 148 HA 0.10 0.10 0.56 -0.75 4.63 4.64 1rqeA1 HIS 148 HB2 0.11 0.07 0.07 -0.04 3.26 3.47 1rqeA1 HIS 148 HB3 0.15 -0.08 0.21 -0.04 3.20 3.43 1rqeA1 HIS 148 HD2 0.19 -0.16 -0.74 -0.04 6.97 6.22 1rqeA1 HIS 148 HE1 0.23 0.09 -0.14 -0.04 7.75 7.88 1rqeA1 ALA 149 H -0.11 0.25 0.21 -0.55 8.40 8.20 1rqeA1 ALA 149 HA 0.18 0.14 0.86 -0.75 4.34 4.77 1rqeA1 ALA 149 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 1rqeA1 GLN 150 H 0.24 0.66 0.21 -0.55 8.47 9.05 1rqeA1 GLN 150 HA 0.17 0.28 0.98 -0.75 4.36 5.05 1rqeA1 GLN 150 HB2 0.33 -0.01 -0.27 -0.04 2.15 2.17 1rqeA1 GLN 150 HB3 0.19 -0.11 -0.02 -0.04 2.02 2.05 1rqeA1 GLN 150 HG2 0.10 -0.05 -0.35 -0.04 2.40 2.06 1rqeA1 GLN 150 HG3 0.14 0.12 -0.44 -0.04 2.39 2.16 1rqeA1 GLN 150 HE21 0.05 -0.04 -0.27 -0.04 6.97 6.67 1rqeA1 GLN 150 HE22 0.16 0.08 -0.33 -0.04 7.69 7.57 1rqeA1 GLY 151 H 0.06 0.42 0.28 -0.55 8.43 8.64 1rqeA1 GLY 151 HA2 0.08 0.04 0.64 -0.51 4.01 4.26 1rqeA1 GLY 151 HA3 0.05 0.03 0.37 -0.51 4.01 3.94 1rqeA1 THR 152 H 0.11 0.28 0.38 -0.55 8.28 8.50 1rqeA1 THR 152 HA 0.07 0.24 1.15 -0.75 4.39 5.10 1rqeA1 THR 152 HB 0.24 -0.13 0.19 -0.04 4.32 4.58 1rqeA1 THR 152 HG23 0.04 -0.04 -0.26 -0.04 1.22 0.92 1rqeA1 ILE 153 H 0.07 0.73 0.36 -0.55 8.25 8.85 1rqeA1 ILE 153 HA 0.14 0.18 0.89 -0.75 4.18 4.63 1rqeA1 ILE 153 HB 0.05 -0.03 0.18 -0.04 1.89 2.06 1rqeA1 ILE 153 HG12 0.14 0.05 -0.08 -0.04 1.49 1.56 1rqeA1 ILE 153 HG13 0.08 0.01 -0.24 -0.04 1.21 1.02 1rqeA1 ILE 153 HG23 0.17 -0.01 -0.27 -0.04 0.93 0.78 1rqeA1 ILE 153 HD13 0.16 -0.02 -0.07 -0.04 0.88 0.91 1rqeA1 CYS 154 H 0.16 0.21 0.06 -0.55 8.50 8.38 1rqeA1 CYS 154 HA 0.07 0.08 0.74 -0.75 4.58 4.72 1rqeA1 CYS 154 HB2 0.14 0.07 0.13 -0.04 2.97 3.26 1rqeA1 CYS 154 HB3 0.07 0.03 -0.01 -0.04 2.97 3.02 1rqeA1 TYR 155 H 0.13 0.58 0.29 -0.55 8.29 8.74 1rqeA1 TYR 155 HA -0.09 0.11 0.43 -0.75 4.56 4.25 1rqeA1 TYR 155 HB2 -0.15 0.02 -0.09 -0.04 3.06 2.79 1rqeA1 TYR 155 HB3 -0.05 -0.15 -0.05 -0.04 2.98 2.68 1rqeA1 TYR 155 HD2 -0.32 -0.10 -0.19 -0.04 7.15 6.50 1rqeA1 TYR 155 HE2 0.04 0.06 -0.46 -0.04 6.85 6.45 1rqeA1 THR 156 H -0.86 0.37 0.19 -0.55 8.28 7.43 1rqeA1 THR 156 HA -0.33 -0.02 0.39 -0.75 4.39 3.68 1rqeA1 THR 156 HB -0.21 0.08 -0.22 -0.04 4.32 3.92 1rqeA1 THR 156 HG23 -0.71 0.03 -0.31 -0.04 1.22 0.19 1rqeA1 ILE 157 H -0.19 0.23 0.12 -0.55 8.25 7.87 1rqeA1 ILE 157 HA -0.12 0.17 0.89 -0.75 4.18 4.37 1rqeA1 ILE 157 HB -0.00 -0.00 0.09 -0.04 1.89 1.93 1rqeA1 ILE 157 HG12 0.08 0.04 -0.03 -0.04 1.49 1.54 1rqeA1 ILE 157 HG13 -0.04 -0.16 -0.37 -0.04 1.21 0.60 1rqeA1 ILE 157 HG23 0.03 0.02 -0.10 -0.04 0.93 0.84 1rqeA1 ILE 157 HD13 0.25 0.02 -0.01 -0.04 0.88 1.11 1rqeA1 SER 158 H -0.05 0.40 0.22 -0.55 8.46 8.49 1rqeA1 SER 158 HA -0.17 0.16 0.42 -0.75 4.49 4.15 1rqeA1 SER 158 HB2 -0.51 0.06 0.12 -0.04 3.95 3.57 1rqeA1 SER 158 HB3 -0.08 0.17 -0.26 -0.04 3.93 3.72 1rqeA1 PRO 159 HA -0.14 0.09 0.43 -0.51 4.44 4.31 1rqeA1 PRO 159 HB2 -0.32 0.05 -0.00 -0.04 2.28 1.96 1rqeA1 PRO 159 HB3 -0.12 0.03 0.11 -0.04 2.02 2.00 1rqeA1 PRO 159 HG2 -0.20 0.07 0.06 -0.04 2.03 1.92 1rqeA1 PRO 159 HG3 -0.14 0.05 0.07 -0.04 2.03 1.96 1rqeA1 PRO 159 HD2 -1.64 0.14 0.17 -0.04 3.68 2.30 1rqeA1 PRO 159 HD3 -0.39 0.15 0.20 -0.04 3.65 3.58 1rqeA1 VAL 160 H -0.34 0.04 -0.47 -0.55 8.24 6.93 1rqeA1 VAL 160 HA -0.14 0.22 0.84 -0.75 4.13 4.30 1rqeA1 VAL 160 HB -0.15 0.05 -0.00 -0.04 2.12 1.98 1rqeA1 VAL 160 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.76 1rqeA1 VAL 160 HG23 -0.14 0.00 -0.21 -0.04 0.95 0.56 1rqeA1 HIS 161 H -0.04 0.29 -0.23 -0.55 8.41 7.88 1rqeA1 HIS 161 HA -0.28 0.12 0.86 -0.75 4.63 4.58 1rqeA1 HIS 161 HB2 -0.12 -0.09 0.06 -0.04 3.26 3.07 1rqeA1 HIS 161 HB3 -0.16 0.01 -0.04 -0.04 3.20 2.97 1rqeA1 HIS 161 HD2 -0.28 -0.04 -0.05 -0.04 6.97 6.54 1rqeA1 HIS 161 HE1 0.04 0.37 -0.03 -0.04 7.75 8.09 1rqeA1 THR 162 H -0.32 0.21 0.22 -0.55 8.28 7.84 1rqeA1 THR 162 HA 0.04 0.24 0.82 -0.75 4.39 4.73 1rqeA1 THR 162 HB -0.01 -0.09 0.12 -0.04 4.32 4.30 1rqeA1 THR 162 HG23 -0.05 0.07 -0.32 -0.04 1.22 0.87 1rqeA1 VAL 163 H 0.09 0.23 0.15 -0.55 8.24 8.16 1rqeA1 VAL 163 HA 0.28 0.10 0.40 -0.75 4.13 4.15 1rqeA1 VAL 163 HB 0.07 -0.02 0.13 -0.04 2.12 2.26 1rqeA1 VAL 163 HG13 0.08 0.03 -0.16 -0.04 0.97 0.88 1rqeA1 VAL 163 HG23 0.12 0.02 0.03 -0.04 0.95 1.07 1rqeA1 GLU 164 H 0.03 0.10 -0.10 -0.55 8.60 8.08 1rqeA1 GLU 164 HA 0.03 0.12 0.38 -0.75 4.29 4.07 1rqeA1 GLU 164 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 1rqeA1 GLU 164 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 1rqeA1 GLU 164 HG2 -0.01 0.02 -0.28 -0.04 2.34 2.04 1rqeA1 GLU 164 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1rqeA1 GLY 165 H -0.08 0.02 -0.29 -0.55 8.43 7.53 1rqeA1 GLY 165 HA2 -0.08 0.08 0.39 -0.51 4.01 3.89 1rqeA1 GLY 165 HA3 -0.23 0.09 0.35 -0.51 4.01 3.71 1rqeA1 TYR 166 H 0.00 0.40 -0.26 -0.55 8.29 7.88 1rqeA1 TYR 166 HA 0.09 0.06 0.54 -0.75 4.56 4.49 1rqeA1 TYR 166 HB2 0.10 0.12 0.14 -0.04 3.06 3.38 1rqeA1 TYR 166 HB3 0.10 -0.03 -0.02 -0.04 2.98 2.99 1rqeA1 TYR 166 HD2 0.15 -0.03 -0.10 -0.04 7.15 7.12 1rqeA1 TYR 166 HE2 0.19 0.07 -0.12 -0.04 6.85 6.94 1rqeA1 VAL 167 H 0.16 0.48 -0.06 -0.55 8.24 8.27 1rqeA1 VAL 167 HA 0.21 0.04 0.39 -0.75 4.13 4.01 1rqeA1 VAL 167 HB 0.08 0.08 0.16 -0.04 2.12 2.40 1rqeA1 VAL 167 HG13 0.06 0.00 -0.13 -0.04 0.97 0.86 1rqeA1 VAL 167 HG23 0.08 0.03 -0.08 -0.04 0.95 0.94 1rqeA1 LYS 168 H 0.09 0.46 -0.26 -0.55 8.42 8.15 1rqeA1 LYS 168 HA 0.13 0.05 0.43 -0.75 4.32 4.17 1rqeA1 LYS 168 HB2 0.04 -0.00 0.09 -0.04 1.87 1.95 1rqeA1 LYS 168 HB3 0.03 0.17 0.19 -0.04 1.79 2.13 1rqeA1 LYS 168 HG2 0.03 -0.00 -0.24 -0.04 1.46 1.20 1rqeA1 LYS 168 HG3 0.04 -0.04 0.00 -0.04 1.46 1.42 1rqeA1 LYS 168 HD2 0.00 -0.03 0.00 -0.04 1.69 1.63 1rqeA1 LYS 168 HD3 -0.01 0.02 0.04 -0.04 1.68 1.68 1rqeA1 LYS 168 HE2 -0.02 0.02 0.01 -0.04 2.99 2.97 1rqeA1 LYS 168 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1rqeA1 LEU 169 H 0.09 0.46 -0.08 -0.55 8.37 8.29 1rqeA1 LEU 169 HA 0.05 0.01 0.42 -0.75 4.35 4.08 1rqeA1 LEU 169 HB2 0.11 0.18 0.25 -0.04 1.64 2.14 1rqeA1 LEU 169 HB3 0.15 0.03 0.06 -0.04 1.64 1.84 1rqeA1 LEU 169 HG 0.08 0.08 0.12 -0.04 1.64 1.88 1rqeA1 LEU 169 HD13 0.18 -0.01 0.05 -0.04 0.93 1.11 1rqeA1 LEU 169 HD23 0.06 -0.02 0.07 -0.04 0.89 0.96 1rqeA1 ALA 170 H 0.11 0.54 -0.32 -0.55 8.40 8.19 1rqeA1 ALA 170 HA -0.00 -0.03 0.34 -0.75 4.34 3.89 1rqeA1 ALA 170 HB3 0.07 0.06 0.05 -0.04 1.41 1.55 1rqeA1 GLY 171 H 0.02 0.47 -0.23 -0.55 8.43 8.14 1rqeA1 GLY 171 HA2 -0.66 0.03 0.40 -0.51 4.01 3.27 1rqeA1 GLY 171 HA3 -0.04 0.08 0.32 -0.51 4.01 3.85 1rqeA1 GLN 172 H -0.01 0.51 -0.16 -0.55 8.47 8.27 1rqeA1 GLN 172 HA -0.01 0.01 0.42 -0.75 4.36 4.02 1rqeA1 GLN 172 HB2 0.01 0.10 0.14 -0.04 2.15 2.37 1rqeA1 GLN 172 HB3 0.01 -0.10 0.07 -0.04 2.02 1.95 1rqeA1 GLN 172 HG2 0.02 -0.05 0.03 -0.04 2.40 2.35 1rqeA1 GLN 172 HG3 0.03 0.41 0.10 -0.04 2.39 2.89 1rqeA1 GLN 172 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 1rqeA1 GLN 172 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1rqeA1 LEU 173 H -0.03 0.58 -0.18 -0.55 8.37 8.20 1rqeA1 LEU 173 HA -0.01 -0.05 0.37 -0.75 4.35 3.92 1rqeA1 LEU 173 HB2 -0.03 0.18 0.16 -0.04 1.64 1.91 1rqeA1 LEU 173 HB3 -0.00 -0.10 0.01 -0.04 1.64 1.51 1rqeA1 LEU 173 HG 0.03 0.24 0.02 -0.04 1.64 1.88 1rqeA1 LEU 173 HD13 0.05 -0.02 -0.33 -0.04 0.93 0.60 1rqeA1 LEU 173 HD23 0.03 -0.04 -0.00 -0.04 0.89 0.84 1rqeA1 LEU 174 H -0.14 0.67 -0.06 -0.55 8.37 8.29 1rqeA1 LEU 174 HA -0.07 0.03 0.43 -0.75 4.35 3.98 1rqeA1 LEU 174 HB2 -0.25 0.09 0.14 -0.04 1.64 1.59 1rqeA1 LEU 174 HB3 -0.13 -0.01 0.01 -0.04 1.64 1.47 1rqeA1 LEU 174 HG -0.23 0.09 0.01 -0.04 1.64 1.48 1rqeA1 LEU 174 HD13 -0.53 -0.01 -0.06 -0.04 0.93 0.29 1rqeA1 LEU 174 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.69 1rqeA1 ASP 175 H -0.07 0.59 -0.25 -0.55 8.40 8.12 1rqeA1 ASP 175 HA -0.03 0.01 0.42 -0.75 4.63 4.28 1rqeA1 ASP 175 HB2 -0.02 0.13 0.21 -0.04 2.71 2.99 1rqeA1 ASP 175 HB3 -0.01 -0.10 0.06 -0.04 2.70 2.61 1rqeA1 MET 176 H -0.03 0.40 -0.44 -0.55 8.47 7.85 1rqeA1 MET 176 HA -0.01 0.16 0.88 -0.75 4.52 4.80 1rqeA1 MET 176 HB2 -0.00 -0.08 0.22 -0.04 2.15 2.24 1rqeA1 MET 176 HB3 -0.00 -0.05 0.05 -0.04 2.03 1.98 1rqeA1 MET 176 HG2 -0.01 0.28 0.17 -0.04 2.63 3.02 1rqeA1 MET 176 HG3 -0.01 -0.01 0.01 -0.04 2.56 2.51 1rqeA1 MET 176 HE3 0.01 0.00 -0.11 -0.04 2.10 1.96 1rqeA1 GLY 177 H -0.03 0.47 -0.42 -0.55 8.43 7.90 1rqeA1 GLY 177 HA2 -0.03 0.06 0.27 -0.51 4.01 3.80 1rqeA1 GLY 177 HA3 -0.03 0.01 0.46 -0.51 4.01 3.94 1rqeA1 ALA 178 H -0.03 0.33 -0.04 -0.55 8.40 8.11 1rqeA1 ALA 178 HA -0.02 -0.02 0.39 -0.75 4.34 3.93 1rqeA1 ALA 178 HB3 -0.02 -0.01 -0.07 -0.04 1.41 1.27 1rqeA1 ASP 179 H -0.10 0.58 0.48 -0.55 8.40 8.82 1rqeA1 ASP 179 HA -0.11 0.13 0.64 -0.75 4.63 4.53 1rqeA1 ASP 179 HB2 -0.77 -0.02 0.12 -0.04 2.71 2.00 1rqeA1 ASP 179 HB3 -0.63 -0.02 0.12 -0.04 2.70 2.13 1rqeA1 SER 180 H 0.00 0.16 0.02 -0.55 8.46 8.10 1rqeA1 SER 180 HA 0.03 0.13 0.41 -0.75 4.49 4.31 1rqeA1 SER 180 HB2 0.07 0.04 -0.05 -0.04 3.95 3.97 1rqeA1 SER 180 HB3 0.26 0.22 -0.12 -0.04 3.93 4.25 1rqeA1 ILE 181 H 0.01 0.87 0.34 -0.55 8.25 8.92 1rqeA1 ILE 181 HA 0.03 0.26 1.06 -0.75 4.18 4.78 1rqeA1 ILE 181 HB -0.00 0.01 0.08 -0.04 1.89 1.93 1rqeA1 ILE 181 HG12 -0.02 0.04 -0.15 -0.04 1.49 1.31 1rqeA1 ILE 181 HG13 -0.03 -0.00 -0.07 -0.04 1.21 1.06 1rqeA1 ILE 181 HG23 0.02 -0.03 -0.23 -0.04 0.93 0.65 1rqeA1 ILE 181 HD13 -0.02 0.02 -0.17 -0.04 0.88 0.68 1rqeA1 ALA 182 H 0.04 0.86 0.32 -0.55 8.40 9.07 1rqeA1 ALA 182 HA -0.00 0.27 1.04 -0.75 4.34 4.89 1rqeA1 ALA 182 HB3 0.02 -0.03 -0.09 -0.04 1.41 1.27 1rqeA1 LEU 183 H -0.01 0.60 0.27 -0.55 8.37 8.68 1rqeA1 LEU 183 HA -0.00 0.18 0.89 -0.75 4.35 4.66 1rqeA1 LEU 183 HB2 -0.05 0.07 0.00 -0.04 1.64 1.62 1rqeA1 LEU 183 HB3 -0.06 -0.07 0.18 -0.04 1.64 1.66 1rqeA1 LEU 183 HG -0.11 -0.11 -0.21 -0.04 1.64 1.16 1rqeA1 LEU 183 HD13 -0.10 0.05 -0.03 -0.04 0.93 0.81 1rqeA1 LEU 183 HD23 -0.20 0.00 -0.09 -0.04 0.89 0.57 1rqeA1 LYS 184 H 0.03 0.70 0.25 -0.55 8.42 8.85 1rqeA1 LYS 184 HA 0.11 0.15 0.94 -0.75 4.32 4.76 1rqeA1 LYS 184 HB2 -0.07 0.03 -0.11 -0.04 1.87 1.68 1rqeA1 LYS 184 HB3 -0.02 0.02 0.07 -0.04 1.79 1.81 1rqeA1 LYS 184 HG2 -0.02 -0.15 -0.25 -0.04 1.46 1.00 1rqeA1 LYS 184 HG3 0.03 0.04 -0.10 -0.04 1.46 1.38 1rqeA1 LYS 184 HD2 -0.39 -0.02 -0.12 -0.04 1.69 1.12 1rqeA1 LYS 184 HD3 -0.39 0.04 -0.14 -0.04 1.68 1.15 1rqeA1 LYS 184 HE2 -1.26 0.01 -0.16 -0.04 2.99 1.54 1rqeA1 LYS 184 HE3 -0.23 0.03 -0.16 -0.04 2.99 2.58 1rqeA1 ASP 185 H 0.15 0.90 0.30 -0.55 8.40 9.19 1rqeA1 ASP 185 HA 0.13 0.18 0.89 -0.75 4.63 5.09 1rqeA1 ASP 185 HB2 0.01 0.09 -0.06 -0.04 2.71 2.72 1rqeA1 ASP 185 HB3 0.04 0.13 0.26 -0.04 2.70 3.09 1rqeA1 MET 186 H 0.02 0.32 -0.04 -0.55 8.47 8.22 1rqeA1 MET 186 HA -0.30 0.11 0.38 -0.75 4.52 3.96 1rqeA1 MET 186 HB2 -0.11 0.00 0.03 -0.04 2.15 2.03 1rqeA1 MET 186 HB3 -0.10 0.00 0.06 -0.04 2.03 1.94 1rqeA1 MET 186 HG2 -0.48 0.00 0.06 -0.04 2.63 2.17 1rqeA1 MET 186 HG3 -0.16 0.00 -0.01 -0.04 2.56 2.35 1rqeA1 MET 186 HE3 -0.11 -0.00 -0.00 -0.04 2.10 1.94 1rqeA1 ALA 187 H -0.04 0.10 -0.19 -0.55 8.40 7.71 1rqeA1 ALA 187 HA -0.13 0.24 0.74 -0.75 4.34 4.44 1rqeA1 ALA 187 HB3 -0.08 0.03 0.00 -0.04 1.41 1.32 1rqeA1 ALA 188 H 0.01 0.29 -0.38 -0.55 8.40 7.77 1rqeA1 ALA 188 HA 0.03 0.09 0.31 -0.75 4.34 4.02 1rqeA1 ALA 188 HB3 -0.01 0.02 -0.08 -0.04 1.41 1.30 1rqeA1 LEU 189 H 0.10 -0.02 -0.26 -0.55 8.37 7.65 1rqeA1 LEU 189 HA 0.07 0.21 0.44 -0.75 4.35 4.31 1rqeA1 LEU 189 HB2 0.20 -0.06 -0.16 -0.04 1.64 1.58 1rqeA1 LEU 189 HB3 0.25 0.05 -0.15 -0.04 1.64 1.74 1rqeA1 LEU 189 HG -0.09 -0.00 -0.29 -0.04 1.64 1.22 1rqeA1 LEU 189 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 1rqeA1 LEU 189 HD23 -0.09 0.03 -0.15 -0.04 0.89 0.64 1rqeA1 LEU 190 H 0.10 -0.05 -0.28 -0.55 8.37 7.60 1rqeA1 LEU 190 HA -0.16 0.10 0.42 -0.75 4.35 3.95 1rqeA1 LEU 190 HB2 -0.48 -0.06 -0.04 -0.04 1.64 1.02 1rqeA1 LEU 190 HB3 -0.14 -0.04 0.01 -0.04 1.64 1.43 1rqeA1 LEU 190 HG -0.23 0.17 -0.30 -0.04 1.64 1.24 1rqeA1 LEU 190 HD13 -0.94 -0.00 -0.19 -0.04 0.93 -0.24 1rqeA1 LEU 190 HD23 -0.24 -0.00 -0.12 -0.04 0.89 0.48 1rqeA1 LYS 191 H 0.04 0.14 0.14 -0.55 8.42 8.19 1rqeA1 LYS 191 HA 0.02 0.17 0.54 -0.75 4.32 4.30 1rqeA1 LYS 191 HB2 0.01 -0.02 0.10 -0.04 1.87 1.91 1rqeA1 LYS 191 HB3 -0.05 -0.02 0.09 -0.04 1.79 1.77 1rqeA1 LYS 191 HG2 -0.14 0.00 -0.07 -0.04 1.46 1.22 1rqeA1 LYS 191 HG3 0.02 0.12 -0.09 -0.04 1.46 1.47 1rqeA1 LYS 191 HD2 -0.17 0.02 0.01 -0.04 1.69 1.51 1rqeA1 LYS 191 HD3 -0.21 -0.02 0.01 -0.04 1.68 1.42 1rqeA1 LYS 191 HE2 -0.97 -0.02 -0.02 -0.04 2.99 1.93 1rqeA1 LYS 191 HE3 -1.49 0.03 -0.02 -0.04 2.99 1.48 1rqeA1 PRO 192 HA -0.01 0.06 0.42 -0.51 4.44 4.40 1rqeA1 PRO 192 HB2 -0.02 -0.01 0.08 -0.04 2.28 2.29 1rqeA1 PRO 192 HB3 -0.02 0.12 -0.06 -0.04 2.02 2.02 1rqeA1 PRO 192 HG2 -0.02 0.08 0.03 -0.04 2.03 2.08 1rqeA1 PRO 192 HG3 -0.01 -0.01 -0.13 -0.04 2.03 1.84 1rqeA1 PRO 192 HD2 -0.04 0.12 0.18 -0.04 3.68 3.90 1rqeA1 PRO 192 HD3 -0.01 0.18 0.15 -0.04 3.65 3.92 1rqeA1 GLN 193 H -0.01 0.14 -0.05 -0.55 8.47 8.00 1rqeA1 GLN 193 HA 0.03 0.11 0.38 -0.75 4.36 4.12 1rqeA1 GLN 193 HB2 -0.01 0.01 0.10 -0.04 2.15 2.21 1rqeA1 GLN 193 HB3 0.01 0.03 0.06 -0.04 2.02 2.09 1rqeA1 GLN 193 HG2 0.01 0.04 -0.02 -0.04 2.40 2.39 1rqeA1 GLN 193 HG3 0.05 -0.03 -0.12 -0.04 2.39 2.24 1rqeA1 GLN 193 HE21 -0.13 0.07 -0.00 -0.04 6.97 6.86 1rqeA1 GLN 193 HE22 0.12 -0.07 0.01 -0.04 7.69 7.71 1rqeA1 PRO 194 HA 0.06 0.03 0.37 -0.51 4.44 4.39 1rqeA1 PRO 194 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.25 1rqeA1 PRO 194 HB3 0.11 0.05 0.03 -0.04 2.02 2.17 1rqeA1 PRO 194 HG2 0.07 0.04 0.03 -0.04 2.03 2.14 1rqeA1 PRO 194 HG3 0.07 0.08 0.02 -0.04 2.03 2.16 1rqeA1 PRO 194 HD2 0.00 -0.03 -0.40 -0.04 3.68 3.21 1rqeA1 PRO 194 HD3 0.01 0.10 0.05 -0.04 3.65 3.76 1rqeA1 ALA 195 H -0.03 0.44 -0.46 -0.55 8.40 7.80 1rqeA1 ALA 195 HA -0.13 -0.04 0.33 -0.75 4.34 3.75 1rqeA1 ALA 195 HB3 -0.06 0.04 0.01 -0.04 1.41 1.35 1rqeA1 TYR 196 H 0.12 0.47 -0.13 -0.55 8.29 8.20 1rqeA1 TYR 196 HA -0.04 0.10 0.35 -0.75 4.56 4.22 1rqeA1 TYR 196 HB2 -0.03 -0.03 0.06 -0.04 3.06 3.02 1rqeA1 TYR 196 HB3 -0.02 0.07 0.20 -0.04 2.98 3.19 1rqeA1 TYR 196 HD2 -0.01 0.06 -0.08 -0.04 7.15 7.07 1rqeA1 TYR 196 HE2 0.00 0.06 -0.10 -0.04 6.85 6.77 1rqeA1 ASP 197 H 0.14 0.57 -0.03 -0.55 8.40 8.53 1rqeA1 ASP 197 HA -0.01 0.08 0.38 -0.75 4.63 4.32 1rqeA1 ASP 197 HB2 0.07 -0.02 0.10 -0.04 2.71 2.82 1rqeA1 ASP 197 HB3 0.06 -0.04 0.00 -0.04 2.70 2.68 1rqeA1 ILE 198 H 0.00 0.63 -0.08 -0.55 8.25 8.25 1rqeA1 ILE 198 HA 0.04 -0.01 0.44 -0.75 4.18 3.90 1rqeA1 ILE 198 HB -0.06 0.09 0.12 -0.04 1.89 1.99 1rqeA1 ILE 198 HG12 0.19 -0.08 0.03 -0.04 1.49 1.59 1rqeA1 ILE 198 HG13 0.08 -0.01 0.09 -0.04 1.21 1.33 1rqeA1 ILE 198 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.70 1rqeA1 ILE 198 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 1rqeA1 ILE 199 H -0.08 0.52 -0.10 -0.55 8.25 8.04 1rqeA1 ILE 199 HA -0.06 -0.04 0.32 -0.75 4.18 3.64 1rqeA1 ILE 199 HB -0.15 0.10 0.16 -0.04 1.89 1.96 1rqeA1 ILE 199 HG12 -0.09 0.14 0.16 -0.04 1.49 1.65 1rqeA1 ILE 199 HG13 -0.09 -0.10 0.02 -0.04 1.21 1.00 1rqeA1 ILE 199 HG23 -0.10 0.04 -0.24 -0.04 0.93 0.59 1rqeA1 ILE 199 HD13 -0.08 -0.04 -0.06 -0.04 0.88 0.66 1rqeA1 LYS 200 H -0.24 0.59 -0.16 -0.55 8.42 8.06 1rqeA1 LYS 200 HA -0.15 0.16 0.53 -0.75 4.32 4.11 1rqeA1 LYS 200 HB2 -0.49 0.04 0.16 -0.04 1.87 1.54 1rqeA1 LYS 200 HB3 -0.39 0.11 0.19 -0.04 1.79 1.67 1rqeA1 LYS 200 HG2 -0.11 -0.05 -0.16 -0.04 1.46 1.11 1rqeA1 LYS 200 HG3 -0.11 -0.09 -0.07 -0.04 1.46 1.15 1rqeA1 LYS 200 HD2 -0.19 -0.01 -0.01 -0.04 1.69 1.45 1rqeA1 LYS 200 HD3 -0.03 -0.06 -0.03 -0.04 1.68 1.52 1rqeA1 LYS 200 HE2 -0.06 -0.04 -0.01 -0.04 2.99 2.83 1rqeA1 LYS 200 HE3 -0.18 0.11 0.03 -0.04 2.99 2.91 1rqeA1 ALA 201 H -0.07 0.71 -0.07 -0.55 8.40 8.42 1rqeA1 ALA 201 HA -0.04 -0.03 0.38 -0.75 4.34 3.91 1rqeA1 ALA 201 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 1rqeA1 ILE 202 H 0.01 0.59 -0.22 -0.55 8.25 8.08 1rqeA1 ILE 202 HA 0.11 -0.01 0.44 -0.75 4.18 3.96 1rqeA1 ILE 202 HB 0.04 0.17 0.06 -0.04 1.89 2.12 1rqeA1 ILE 202 HG12 0.15 -0.09 -0.04 -0.04 1.49 1.48 1rqeA1 ILE 202 HG13 0.06 0.22 0.04 -0.04 1.21 1.50 1rqeA1 ILE 202 HG23 0.19 -0.01 -0.11 -0.04 0.93 0.96 1rqeA1 ILE 202 HD13 0.05 -0.04 -0.15 -0.04 0.88 0.71 1rqeA1 LYS 203 H -0.02 0.46 -0.14 -0.55 8.42 8.16 1rqeA1 LYS 203 HA 0.02 0.17 0.37 -0.75 4.32 4.13 1rqeA1 LYS 203 HB2 -0.05 0.06 0.22 -0.04 1.87 2.05 1rqeA1 LYS 203 HB3 -0.02 -0.10 -0.05 -0.04 1.79 1.58 1rqeA1 LYS 203 HG2 -0.03 0.02 0.07 -0.04 1.46 1.47 1rqeA1 LYS 203 HG3 -0.05 0.11 0.02 -0.04 1.46 1.50 1rqeA1 LYS 203 HD2 -0.02 -0.14 0.08 -0.04 1.69 1.57 1rqeA1 LYS 203 HD3 -0.00 0.06 0.05 -0.04 1.68 1.75 1rqeA1 LYS 203 HE2 -0.04 -0.21 0.01 -0.04 2.99 2.71 1rqeA1 LYS 203 HE3 -0.04 0.20 0.03 -0.04 2.99 3.13 1rqeA1 ASP 204 H -0.05 0.80 -0.03 -0.55 8.40 8.57 1rqeA1 ASP 204 HA -0.04 -0.01 0.37 -0.75 4.63 4.20 1rqeA1 ASP 204 HB2 -0.05 0.09 0.10 -0.04 2.71 2.80 1rqeA1 ASP 204 HB3 -0.05 -0.07 0.00 -0.04 2.70 2.54 1rqeA1 THR 205 H -0.10 0.32 -0.44 -0.55 8.28 7.51 1rqeA1 THR 205 HA -0.20 0.10 0.68 -0.75 4.39 4.22 1rqeA1 THR 205 HB -0.49 0.03 0.14 -0.04 4.32 3.97 1rqeA1 THR 205 HG23 -0.74 -0.03 -0.09 -0.04 1.22 0.31 1rqeA1 TYR 206 H -0.04 0.63 0.10 -0.55 8.29 8.43 1rqeA1 TYR 206 HA 0.00 0.17 1.00 -0.75 4.56 4.97 1rqeA1 TYR 206 HB2 -0.00 0.10 0.06 -0.04 3.06 3.18 1rqeA1 TYR 206 HB3 0.00 -0.06 0.11 -0.04 2.98 2.99 1rqeA1 TYR 206 HD2 0.01 0.05 0.03 -0.04 7.15 7.20 1rqeA1 TYR 206 HE2 0.02 0.00 0.02 -0.04 6.85 6.85 1rqeA1 GLY 207 H 0.03 0.41 -0.02 -0.55 8.43 8.30 1rqeA1 GLY 207 HA2 0.02 0.01 0.37 -0.51 4.01 3.89 1rqeA1 GLY 207 HA3 0.04 0.13 0.93 -0.51 4.01 4.60 1rqeA1 GLN 208 H 0.01 0.12 0.17 -0.55 8.47 8.22 1rqeA1 GLN 208 HA 0.00 0.15 0.46 -0.75 4.36 4.22 1rqeA1 GLN 208 HB2 0.01 -0.04 0.07 -0.04 2.15 2.14 1rqeA1 GLN 208 HB3 0.00 0.06 0.08 -0.04 2.02 2.13 1rqeA1 GLN 208 HG2 0.00 -0.05 0.11 -0.04 2.40 2.43 1rqeA1 GLN 208 HG3 0.01 -0.00 0.04 -0.04 2.39 2.40 1rqeA1 GLN 208 HE21 -0.01 -0.00 -0.24 -0.04 6.97 6.67 1rqeA1 GLN 208 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.58 1rqeA1 LYS 209 H 0.02 0.01 -0.20 -0.55 8.42 7.70 1rqeA1 LYS 209 HA 0.01 0.06 0.33 -0.75 4.32 3.96 1rqeA1 LYS 209 HB2 0.02 0.01 0.04 -0.04 1.87 1.90 1rqeA1 LYS 209 HB3 0.02 -0.05 0.07 -0.04 1.79 1.79 1rqeA1 LYS 209 HG2 0.03 -0.08 -0.00 -0.04 1.46 1.37 1rqeA1 LYS 209 HG3 0.03 0.09 -0.26 -0.04 1.46 1.29 1rqeA1 LYS 209 HD2 0.02 0.00 -0.05 -0.04 1.69 1.62 1rqeA1 LYS 209 HD3 0.02 -0.05 0.00 -0.04 1.68 1.61 1rqeA1 LYS 209 HE2 0.04 0.05 -0.01 -0.04 2.99 3.03 1rqeA1 LYS 209 HE3 0.03 -0.05 0.01 -0.04 2.99 2.93 1rqeA1 THR 210 H 0.03 0.27 -0.64 -0.55 8.28 7.39 1rqeA1 THR 210 HA 0.01 -0.03 0.33 -0.75 4.39 3.95 1rqeA1 THR 210 HB 0.05 0.10 0.02 -0.04 4.32 4.45 1rqeA1 THR 210 HG23 0.02 -0.03 -0.21 -0.04 1.22 0.95 1rqeA1 GLN 211 H -0.00 0.15 0.23 -0.55 8.47 8.31 1rqeA1 GLN 211 HA -0.06 0.13 0.63 -0.75 4.36 4.31 1rqeA1 GLN 211 HB2 -0.02 0.11 0.14 -0.04 2.15 2.34 1rqeA1 GLN 211 HB3 0.01 0.05 0.28 -0.04 2.02 2.32 1rqeA1 GLN 211 HG2 -0.14 -0.13 -0.39 -0.04 2.40 1.70 1rqeA1 GLN 211 HG3 -0.22 -0.01 -0.05 -0.04 2.39 2.07 1rqeA1 GLN 211 HE21 -0.58 0.01 -0.13 -0.04 6.97 6.23 1rqeA1 GLN 211 HE22 -0.90 -0.09 -0.21 -0.04 7.69 6.45 1rqeA1 ILE 212 H -0.09 0.20 0.29 -0.55 8.25 8.10 1rqeA1 ILE 212 HA -0.05 0.37 1.11 -0.75 4.18 4.86 1rqeA1 ILE 212 HB -0.07 -0.08 0.14 -0.04 1.89 1.84 1rqeA1 ILE 212 HG12 -0.01 -0.02 -0.20 -0.04 1.49 1.22 1rqeA1 ILE 212 HG13 -0.03 0.18 -0.35 -0.04 1.21 0.97 1rqeA1 ILE 212 HG23 -0.05 -0.03 -0.17 -0.04 0.93 0.65 1rqeA1 ILE 212 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 1rqeA1 ASN 213 H -0.06 0.72 0.38 -0.55 8.53 9.02 1rqeA1 ASN 213 HA -0.14 0.33 1.03 -0.75 4.76 5.23 1rqeA1 ASN 213 HB2 -0.05 -0.04 -0.03 -0.04 2.88 2.72 1rqeA1 ASN 213 HB3 -0.07 -0.06 -0.19 -0.04 2.79 2.43 1rqeA1 ASN 213 HD21 -0.94 0.07 -0.24 -0.04 7.03 5.87 1rqeA1 ASN 213 HD22 -0.08 -0.08 -0.25 -0.04 7.74 7.29 1rqeA1 LEU 214 H -0.07 0.75 0.38 -0.55 8.37 8.88 1rqeA1 LEU 214 HA -0.02 0.18 1.02 -0.75 4.35 4.78 1rqeA1 LEU 214 HB2 -0.07 0.05 0.01 -0.04 1.64 1.60 1rqeA1 LEU 214 HB3 -0.06 0.00 0.20 -0.04 1.64 1.74 1rqeA1 LEU 214 HG -0.05 -0.11 -0.28 -0.04 1.64 1.16 1rqeA1 LEU 214 HD13 -0.08 0.05 -0.01 -0.04 0.93 0.85 1rqeA1 LEU 214 HD23 -0.07 0.00 -0.10 -0.04 0.89 0.67 1rqeA1 HIS 215 H 0.08 0.69 0.25 -0.55 8.41 8.89 1rqeA1 HIS 215 HA -0.03 0.10 0.86 -0.75 4.63 4.80 1rqeA1 HIS 215 HB2 -0.03 0.04 -0.14 -0.04 3.26 3.09 1rqeA1 HIS 215 HB3 -0.01 -0.03 0.14 -0.04 3.20 3.25 1rqeA1 HIS 215 HD2 0.13 -0.15 -0.22 -0.04 6.97 6.69 1rqeA1 HIS 215 HE1 -0.16 -0.06 -0.14 -0.04 7.75 7.34 1rqeA1 CYS 216 H -0.12 0.28 0.11 -0.55 8.50 8.22 1rqeA1 CYS 216 HA 0.02 0.18 1.19 -0.75 4.58 5.21 1rqeA1 CYS 216 HB2 -0.05 0.01 0.06 -0.04 2.97 2.95 1rqeA1 CYS 216 HB3 -0.02 0.10 0.01 -0.04 2.97 3.02 1rqeA1 HIS 217 H 0.14 0.31 0.26 -0.55 8.41 8.58 1rqeA1 HIS 217 HA -0.23 0.20 0.70 -0.75 4.63 4.54 1rqeA1 HIS 217 HB2 -0.10 -0.11 0.05 -0.04 3.26 3.07 1rqeA1 HIS 217 HB3 -0.20 0.07 0.12 -0.04 3.20 3.15 1rqeA1 HIS 217 HD2 -0.05 -0.07 -0.25 -0.04 6.97 6.55 1rqeA1 HIS 217 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 1rqeA1 SER 218 H -0.12 0.71 -0.04 -0.55 8.46 8.48 1rqeA1 SER 218 HA -0.01 -0.01 0.77 -0.75 4.49 4.48 1rqeA1 SER 218 HB2 -0.02 -0.04 0.06 -0.04 3.95 3.90 1rqeA1 SER 218 HB3 -0.04 -0.10 -0.31 -0.04 3.93 3.44 1rqeA1 THR 219 H -0.01 0.09 -0.27 -0.55 8.28 7.54 1rqeA1 THR 219 HA -0.03 0.24 0.13 -0.75 4.39 3.97 1rqeA1 THR 219 HB -0.07 0.10 -0.07 -0.04 4.32 4.24 1rqeA1 THR 219 HG23 -0.06 -0.02 -0.03 -0.04 1.22 1.07 1rqeA1 THR 220 H -0.02 0.03 -0.22 -0.55 8.28 7.52 1rqeA1 THR 220 HA -0.02 0.27 0.65 -0.75 4.39 4.54 1rqeA1 THR 220 HB 0.14 -0.04 0.10 -0.04 4.32 4.48 1rqeA1 THR 220 HG23 -0.37 0.04 0.02 -0.04 1.22 0.87 1rqeA1 GLY 221 H 0.02 0.25 -0.26 -0.55 8.43 7.89 1rqeA1 GLY 221 HA2 0.02 0.07 0.32 -0.51 4.01 3.91 1rqeA1 GLY 221 HA3 0.04 0.16 0.44 -0.51 4.01 4.13 1rqeA1 VAL 222 H 0.09 0.07 -0.29 -0.55 8.24 7.55 1rqeA1 VAL 222 HA 0.03 0.28 0.97 -0.75 4.13 4.66 1rqeA1 VAL 222 HB 0.03 -0.02 0.09 -0.04 2.12 2.18 1rqeA1 VAL 222 HG13 0.11 0.05 -0.15 -0.04 0.97 0.94 1rqeA1 VAL 222 HG23 0.15 0.01 -0.27 -0.04 0.95 0.79 1rqeA1 THR 223 H 0.03 0.07 -0.01 -0.55 8.28 7.82 1rqeA1 THR 223 HA 0.01 0.20 0.40 -0.75 4.39 4.24 1rqeA1 THR 223 HB -0.01 -0.02 0.01 -0.04 4.32 4.25 1rqeA1 THR 223 HG23 0.03 0.04 0.04 -0.04 1.22 1.29 1rqeA1 GLU 224 H 0.00 0.17 -0.25 -0.55 8.60 7.97 1rqeA1 GLU 224 HA -0.01 0.12 0.50 -0.75 4.29 4.15 1rqeA1 GLU 224 HB2 -0.00 -0.03 0.05 -0.04 2.09 2.06 1rqeA1 GLU 224 HB3 0.00 0.07 -0.02 -0.04 1.99 2.01 1rqeA1 GLU 224 HG2 0.00 0.06 -0.14 -0.04 2.34 2.22 1rqeA1 GLU 224 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 1rqeA1 VAL 225 H 0.00 0.21 -0.28 -0.55 8.24 7.62 1rqeA1 VAL 225 HA -0.01 0.13 0.46 -0.75 4.13 3.95 1rqeA1 VAL 225 HB -0.00 0.14 0.11 -0.04 2.12 2.32 1rqeA1 VAL 225 HG13 -0.01 0.00 -0.00 -0.04 0.97 0.92 1rqeA1 VAL 225 HG23 -0.00 0.00 0.02 -0.04 0.95 0.93 1rqeA1 SER 226 H -0.01 0.17 -0.32 -0.55 8.46 7.75 1rqeA1 SER 226 HA -0.02 -0.01 0.36 -0.75 4.49 4.08 1rqeA1 SER 226 HB2 -0.03 0.10 0.02 -0.04 3.95 4.00 1rqeA1 SER 226 HB3 -0.05 -0.02 -0.21 -0.04 3.93 3.60 1rqeA1 LEU 227 H -0.03 0.39 -0.30 -0.55 8.37 7.88 1rqeA1 LEU 227 HA -0.05 0.01 0.38 -0.75 4.35 3.94 1rqeA1 LEU 227 HB2 -0.03 0.09 0.19 -0.04 1.64 1.85 1rqeA1 LEU 227 HB3 -0.04 0.04 -0.08 -0.04 1.64 1.53 1rqeA1 LEU 227 HG -0.05 -0.00 0.01 -0.04 1.64 1.56 1rqeA1 LEU 227 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.83 1rqeA1 LEU 227 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.78 1rqeA1 MET 228 H -0.02 0.37 -0.24 -0.55 8.47 8.02 1rqeA1 MET 228 HA -0.06 0.06 0.32 -0.75 4.52 4.09 1rqeA1 MET 228 HB2 -0.01 0.01 0.10 -0.04 2.15 2.22 1rqeA1 MET 228 HB3 -0.01 0.10 0.13 -0.04 2.03 2.21 1rqeA1 MET 228 HG2 0.01 -0.01 -0.04 -0.04 2.63 2.55 1rqeA1 MET 228 HG3 0.00 -0.01 -0.19 -0.04 2.56 2.32 1rqeA1 MET 228 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 1rqeA1 LYS 229 H -0.01 0.44 -0.16 -0.55 8.42 8.13 1rqeA1 LYS 229 HA 0.05 0.05 0.38 -0.75 4.32 4.04 1rqeA1 LYS 229 HB2 0.02 0.03 0.15 -0.04 1.87 2.03 1rqeA1 LYS 229 HB3 0.12 -0.02 0.01 -0.04 1.79 1.85 1rqeA1 LYS 229 HG2 -0.01 0.10 0.03 -0.04 1.46 1.54 1rqeA1 LYS 229 HG3 -0.01 -0.16 -0.12 -0.04 1.46 1.13 1rqeA1 LYS 229 HD2 -0.12 -0.02 -0.05 -0.04 1.69 1.46 1rqeA1 LYS 229 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 1rqeA1 LYS 229 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 1rqeA1 LYS 229 HE3 -0.06 -0.06 -0.06 -0.04 2.99 2.78 1rqeA1 ALA 230 H -0.03 0.59 -0.29 -0.55 8.40 8.13 1rqeA1 ALA 230 HA -0.04 0.04 0.31 -0.75 4.34 3.89 1rqeA1 ALA 230 HB3 -0.07 0.00 0.04 -0.04 1.41 1.34 1rqeA1 ILE 231 H -0.10 0.65 -0.13 -0.55 8.25 8.11 1rqeA1 ILE 231 HA -0.19 0.05 0.44 -0.75 4.18 3.73 1rqeA1 ILE 231 HB -0.24 0.08 0.13 -0.04 1.89 1.82 1rqeA1 ILE 231 HG12 -0.18 0.09 -0.06 -0.04 1.49 1.30 1rqeA1 ILE 231 HG13 -0.13 -0.07 -0.07 -0.04 1.21 0.89 1rqeA1 ILE 231 HG23 -0.85 0.01 -0.17 -0.04 0.93 -0.12 1rqeA1 ILE 231 HD13 -0.10 -0.04 -0.16 -0.04 0.88 0.55 1rqeA1 GLU 232 H -0.07 0.45 -0.21 -0.55 8.60 8.22 1rqeA1 GLU 232 HA 0.02 0.09 0.52 -0.75 4.29 4.16 1rqeA1 GLU 232 HB2 0.17 0.07 0.11 -0.04 2.09 2.41 1rqeA1 GLU 232 HB3 0.17 -0.04 0.08 -0.04 1.99 2.16 1rqeA1 GLU 232 HG2 0.15 0.01 -0.01 -0.04 2.34 2.44 1rqeA1 GLU 232 HG3 -0.01 0.27 0.02 -0.04 2.34 2.57 1rqeA1 ALA 233 H 0.01 0.35 -0.31 -0.55 8.40 7.90 1rqeA1 ALA 233 HA -0.21 0.07 0.56 -0.75 4.34 4.01 1rqeA1 ALA 233 HB3 -0.33 -0.04 0.16 -0.04 1.41 1.16 1rqeA1 GLY 234 H -0.08 0.22 -0.72 -0.55 8.43 7.31 1rqeA1 GLY 234 HA2 -0.03 0.08 0.21 -0.51 4.01 3.76 1rqeA1 GLY 234 HA3 -0.04 0.09 0.63 -0.51 4.01 4.18 1rqeA1 VAL 235 H -0.10 0.45 0.05 -0.55 8.24 8.08 1rqeA1 VAL 235 HA -0.09 0.04 0.41 -0.75 4.13 3.74 1rqeA1 VAL 235 HB -0.09 0.01 -0.10 -0.04 2.12 1.90 1rqeA1 VAL 235 HG13 -0.11 -0.02 -0.38 -0.04 0.97 0.41 1rqeA1 VAL 235 HG23 -0.09 -0.05 -0.07 -0.04 0.95 0.70 1rqeA1 ASP 236 H -0.12 0.18 0.34 -0.55 8.40 8.25 1rqeA1 ASP 236 HA -0.11 0.19 0.65 -0.75 4.63 4.61 1rqeA1 ASP 236 HB2 -0.21 0.02 0.24 -0.04 2.71 2.73 1rqeA1 ASP 236 HB3 -0.23 -0.04 0.07 -0.04 2.70 2.47 1rqeA1 VAL 237 H -0.18 0.40 0.29 -0.55 8.24 8.20 1rqeA1 VAL 237 HA -0.15 0.38 0.87 -0.75 4.13 4.48 1rqeA1 VAL 237 HB -0.40 -0.07 -0.07 -0.04 2.12 1.54 1rqeA1 VAL 237 HG13 -0.07 -0.03 -0.42 -0.04 0.97 0.40 1rqeA1 VAL 237 HG23 -0.84 -0.02 -0.29 -0.04 0.95 -0.23 1rqeA1 VAL 238 H -0.05 0.63 0.29 -0.55 8.24 8.55 1rqeA1 VAL 238 HA -0.05 0.17 1.01 -0.75 4.13 4.51 1rqeA1 VAL 238 HB -0.05 -0.01 0.07 -0.04 2.12 2.09 1rqeA1 VAL 238 HG13 -0.07 0.00 -0.17 -0.04 0.97 0.69 1rqeA1 VAL 238 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.81 1rqeA1 ASP 239 H -0.03 0.53 0.34 -0.55 8.40 8.68 1rqeA1 ASP 239 HA -0.03 0.18 0.98 -0.75 4.63 5.00 1rqeA1 ASP 239 HB2 -0.07 -0.10 0.14 -0.04 2.71 2.64 1rqeA1 ASP 239 HB3 -0.08 -0.01 -0.01 -0.04 2.70 2.57 1rqeA1 THR 240 H -0.10 0.60 0.38 -0.55 8.28 8.61 1rqeA1 THR 240 HA -0.09 0.22 0.79 -0.75 4.39 4.55 1rqeA1 THR 240 HB -0.01 -0.03 -0.13 -0.04 4.32 4.11 1rqeA1 THR 240 HG23 -0.01 0.02 -0.43 -0.04 1.22 0.75 1rqeA1 ALA 241 H -0.04 0.68 0.20 -0.55 8.40 8.70 1rqeA1 ALA 241 HA -0.15 -0.10 0.89 -0.75 4.34 4.23 1rqeA1 ALA 241 HB3 -0.06 0.07 -0.05 -0.04 1.41 1.33 1rqeA1 ILE 242 H -0.09 0.10 0.12 -0.55 8.25 7.82 1rqeA1 ILE 242 HA 0.05 -0.06 0.43 -0.75 4.18 3.83 1rqeA1 ILE 242 HB 0.03 0.03 0.10 -0.04 1.89 2.01 1rqeA1 ILE 242 HG12 0.15 0.10 -0.28 -0.04 1.49 1.43 1rqeA1 ILE 242 HG13 0.08 -0.10 -0.03 -0.04 1.21 1.12 1rqeA1 ILE 242 HG23 -0.09 0.01 -0.07 -0.04 0.93 0.74 1rqeA1 ILE 242 HD13 0.12 0.05 0.09 -0.04 0.88 1.09 1rqeA1 SER 243 H 0.05 0.03 0.19 -0.55 8.46 8.19 1rqeA1 SER 243 HA 0.02 0.08 0.31 -0.75 4.49 4.14 1rqeA1 SER 243 HB2 0.04 0.13 0.03 -0.04 3.95 4.11 1rqeA1 SER 243 HB3 0.05 -0.14 0.14 -0.04 3.93 3.94 1rqeA1 SER 244 H 0.05 0.03 -0.25 -0.55 8.46 7.74 1rqeA1 SER 244 HA 0.03 0.15 0.49 -0.75 4.49 4.41 1rqeA1 SER 244 HB2 0.08 0.08 -0.02 -0.04 3.95 4.04 1rqeA1 SER 244 HB3 0.05 -0.01 0.05 -0.04 3.93 3.98 1rqeA1 MET 245 H -0.02 0.49 -0.50 -0.55 8.47 7.90 1rqeA1 MET 245 HA -0.03 0.25 0.70 -0.75 4.52 4.69 1rqeA1 MET 245 HB2 -0.18 -0.12 0.02 -0.04 2.15 1.83 1rqeA1 MET 245 HB3 -0.15 -0.06 0.10 -0.04 2.03 1.88 1rqeA1 MET 245 HG2 -0.05 -0.05 -0.52 -0.04 2.63 1.97 1rqeA1 MET 245 HG3 -0.58 -0.06 -0.10 -0.04 2.56 1.78 1rqeA1 MET 245 HE3 -0.18 -0.03 -0.09 -0.04 2.10 1.76 1rqeA1 SER 246 H -0.01 0.32 -0.18 -0.55 8.46 8.04 1rqeA1 SER 246 HA -0.01 0.07 0.97 -0.75 4.49 4.76 1rqeA1 SER 246 HB2 -0.00 0.08 -0.03 -0.04 3.95 3.95 1rqeA1 SER 246 HB3 -0.01 -0.00 -0.41 -0.04 3.93 3.48 1rqeA1 LEU 247 H -0.03 0.63 0.22 -0.55 8.37 8.65 1rqeA1 LEU 247 HA -0.03 0.01 0.21 -0.75 4.35 3.78 1rqeA1 LEU 247 HB2 -0.01 0.26 0.18 -0.04 1.64 2.04 1rqeA1 LEU 247 HB3 -0.01 -0.11 0.21 -0.04 1.64 1.69 1rqeA1 LEU 247 HG -0.00 -0.04 -0.34 -0.04 1.64 1.22 1rqeA1 LEU 247 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1rqeA1 LEU 247 HD23 -0.01 0.02 0.05 -0.04 0.89 0.91 1rqeA1 GLY 248 H -0.02 0.15 0.17 -0.55 8.43 8.19 1rqeA1 GLY 248 HA2 -0.02 0.18 0.51 -0.51 4.01 4.17 1rqeA1 GLY 248 HA3 -0.02 0.14 0.50 -0.51 4.01 4.12 1rqeA1 PRO 249 HA -0.03 -0.06 0.45 -0.51 4.44 4.29 1rqeA1 PRO 249 HB2 -0.01 0.18 0.07 -0.04 2.28 2.48 1rqeA1 PRO 249 HB3 -0.03 -0.11 0.17 -0.04 2.02 2.01 1rqeA1 PRO 249 HG2 -0.01 0.09 0.14 -0.04 2.03 2.21 1rqeA1 PRO 249 HG3 -0.02 -0.03 0.09 -0.04 2.03 2.03 1rqeA1 PRO 249 HD2 -0.02 0.18 0.16 -0.04 3.68 3.96 1rqeA1 PRO 249 HD3 -0.01 0.21 0.31 -0.04 3.65 4.11 1rqeA1 GLY 250 H -0.09 0.43 -0.81 -0.55 8.43 7.41 1rqeA1 GLY 250 HA2 -0.41 0.08 0.48 -0.51 4.01 3.65 1rqeA1 GLY 250 HA3 -0.17 0.09 0.24 -0.51 4.01 3.66 1rqeA1 HIS 251 H -0.09 0.19 0.13 -0.55 8.41 8.10 1rqeA1 HIS 251 HA -0.19 0.12 0.91 -0.75 4.63 4.72 1rqeA1 HIS 251 HB2 -0.19 -0.05 -0.09 -0.04 3.26 2.89 1rqeA1 HIS 251 HB3 -0.27 0.14 0.08 -0.04 3.20 3.11 1rqeA1 HIS 251 HD2 -0.97 0.07 -0.34 -0.04 6.97 5.68 1rqeA1 HIS 251 HE1 -0.19 0.05 -0.71 -0.04 7.75 6.85 1rqeA1 ASN 252 H -0.01 0.28 0.12 -0.55 8.53 8.36 1rqeA1 ASN 252 HA -0.01 0.11 0.55 -0.75 4.76 4.65 1rqeA1 ASN 252 HB2 -0.02 0.07 0.05 -0.04 2.88 2.94 1rqeA1 ASN 252 HB3 -0.01 0.06 0.02 -0.04 2.79 2.83 1rqeA1 ASN 252 HD21 -0.02 -0.16 -0.40 -0.04 7.03 6.41 1rqeA1 ASN 252 HD22 -0.03 0.13 -0.11 -0.04 7.74 7.68 1rqeA1 PRO 253 HA 0.01 0.39 0.55 -0.51 4.44 4.88 1rqeA1 PRO 253 HB2 0.03 -0.23 0.07 -0.04 2.28 2.11 1rqeA1 PRO 253 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 1rqeA1 PRO 253 HG2 0.02 0.09 0.09 -0.04 2.03 2.18 1rqeA1 PRO 253 HG3 0.01 0.14 0.08 -0.04 2.03 2.21 1rqeA1 PRO 253 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 1rqeA1 PRO 253 HD3 0.00 0.13 0.27 -0.04 3.65 4.00 1rqeA1 THR 254 H 0.02 0.58 0.05 -0.55 8.28 8.37 1rqeA1 THR 254 HA 0.04 0.14 0.23 -0.75 4.39 4.05 1rqeA1 THR 254 HB 0.08 -0.16 0.03 -0.04 4.32 4.23 1rqeA1 THR 254 HG23 0.17 0.04 -0.19 -0.04 1.22 1.20 1rqeA1 GLU 255 H 0.07 0.00 -0.05 -0.55 8.60 8.08 1rqeA1 GLU 255 HA 0.13 0.09 0.30 -0.75 4.29 4.07 1rqeA1 GLU 255 HB2 0.09 -0.04 0.05 -0.04 2.09 2.15 1rqeA1 GLU 255 HB3 0.14 0.11 -0.02 -0.04 1.99 2.18 1rqeA1 GLU 255 HG2 0.16 0.12 -0.02 -0.04 2.34 2.55 1rqeA1 GLU 255 HG3 0.12 0.00 0.01 -0.04 2.34 2.44 1rqeA1 SER 256 H 0.06 0.02 -0.39 -0.55 8.46 7.60 1rqeA1 SER 256 HA 0.05 0.07 0.41 -0.75 4.49 4.27 1rqeA1 SER 256 HB2 0.03 0.12 0.11 -0.04 3.95 4.17 1rqeA1 SER 256 HB3 0.03 0.04 -0.01 -0.04 3.93 3.95 1rqeA1 VAL 257 H 0.04 0.57 -0.10 -0.55 8.24 8.20 1rqeA1 VAL 257 HA 0.02 0.03 0.35 -0.75 4.13 3.78 1rqeA1 VAL 257 HB 0.02 0.07 0.03 -0.04 2.12 2.20 1rqeA1 VAL 257 HG13 0.00 0.00 -0.18 -0.04 0.97 0.75 1rqeA1 VAL 257 HG23 0.00 0.03 -0.11 -0.04 0.95 0.83 1rqeA1 ALA 258 H 0.06 0.43 -0.24 -0.55 8.40 8.10 1rqeA1 ALA 258 HA 0.05 0.07 0.44 -0.75 4.34 4.14 1rqeA1 ALA 258 HB3 0.04 -0.01 0.03 -0.04 1.41 1.42 1rqeA1 GLU 259 H 0.13 0.59 -0.02 -0.55 8.60 8.76 1rqeA1 GLU 259 HA 0.12 0.02 0.49 -0.75 4.29 4.17 1rqeA1 GLU 259 HB2 0.06 0.03 0.15 -0.04 2.09 2.29 1rqeA1 GLU 259 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 1rqeA1 GLU 259 HG2 0.20 0.06 0.09 -0.04 2.34 2.65 1rqeA1 GLU 259 HG3 0.04 -0.08 -0.03 -0.04 2.34 2.22 1rqeA1 MET 260 H 0.05 0.57 -0.13 -0.55 8.47 8.41 1rqeA1 MET 260 HA 0.03 0.04 0.36 -0.75 4.52 4.20 1rqeA1 MET 260 HB2 0.03 -0.05 0.08 -0.04 2.15 2.16 1rqeA1 MET 260 HB3 0.03 0.03 0.10 -0.04 2.03 2.15 1rqeA1 MET 260 HG2 0.03 0.24 0.00 -0.04 2.63 2.87 1rqeA1 MET 260 HG3 0.03 0.01 -0.34 -0.04 2.56 2.22 1rqeA1 MET 260 HE3 -0.01 0.01 -0.07 -0.04 2.10 2.00 1rqeA1 LEU 261 H 0.07 0.22 -0.59 -0.55 8.37 7.52 1rqeA1 LEU 261 HA 0.08 0.11 0.52 -0.75 4.35 4.31 1rqeA1 LEU 261 HB2 0.08 0.03 -0.01 -0.04 1.64 1.70 1rqeA1 LEU 261 HB3 0.13 0.07 -0.10 -0.04 1.64 1.70 1rqeA1 LEU 261 HG 0.05 0.23 -0.02 -0.04 1.64 1.86 1rqeA1 LEU 261 HD13 0.06 -0.05 -0.21 -0.04 0.93 0.69 1rqeA1 LEU 261 HD23 0.06 -0.02 -0.13 -0.04 0.89 0.76 1rqeA1 GLU 262 H 0.06 0.32 -0.16 -0.55 8.60 8.26 1rqeA1 GLU 262 HA 0.04 -0.06 0.40 -0.75 4.29 3.92 1rqeA1 GLU 262 HB2 0.03 0.08 0.19 -0.04 2.09 2.35 1rqeA1 GLU 262 HB3 0.02 0.02 0.09 -0.04 1.99 2.08 1rqeA1 GLU 262 HG2 0.01 0.01 -0.05 -0.04 2.34 2.27 1rqeA1 GLU 262 HG3 0.03 -0.04 0.08 -0.04 2.34 2.36 1rqeA1 GLY 263 H 0.02 0.08 0.23 -0.55 8.43 8.22 1rqeA1 GLY 263 HA2 -0.00 -0.03 0.38 -0.51 4.01 3.85 1rqeA1 GLY 263 HA3 0.00 0.11 0.53 -0.51 4.01 4.14 1rqeA1 THR 264 H 0.03 0.69 -0.08 -0.55 8.28 8.37 1rqeA1 THR 264 HA -0.00 0.12 0.59 -0.75 4.39 4.34 1rqeA1 THR 264 HB 0.18 -0.03 0.11 -0.04 4.32 4.54 1rqeA1 THR 264 HG23 0.08 0.03 -0.06 -0.04 1.22 1.22 1rqeA1 GLY 265 H -0.05 0.07 -0.13 -0.55 8.43 7.77 1rqeA1 GLY 265 HA2 -0.12 -0.04 0.29 -0.51 4.01 3.64 1rqeA1 GLY 265 HA3 -0.29 0.24 0.82 -0.51 4.01 4.26 1rqeA1 TYR 266 H -0.09 0.04 -0.33 -0.55 8.29 7.36 1rqeA1 TYR 266 HA 0.01 0.29 0.86 -0.75 4.56 4.97 1rqeA1 TYR 266 HB2 0.01 -0.08 -0.02 -0.04 3.06 2.93 1rqeA1 TYR 266 HB3 0.00 0.06 0.06 -0.04 2.98 3.07 1rqeA1 TYR 266 HD2 0.01 -0.00 -0.06 -0.04 7.15 7.05 1rqeA1 TYR 266 HE2 0.01 0.04 -0.18 -0.04 6.85 6.68 1rqeA1 THR 267 H 0.13 0.58 0.39 -0.55 8.28 8.83 1rqeA1 THR 267 HA 0.08 0.07 0.59 -0.75 4.39 4.37 1rqeA1 THR 267 HB 0.05 0.10 -0.32 -0.04 4.32 4.10 1rqeA1 THR 267 HG23 0.04 0.03 -0.22 -0.04 1.22 1.03 1rqeA1 THR 268 H 0.03 -0.00 0.20 -0.55 8.28 7.95 1rqeA1 THR 268 HA 0.01 0.43 1.13 -0.75 4.39 5.21 1rqeA1 THR 268 HB -0.03 0.04 -0.08 -0.04 4.32 4.21 1rqeA1 THR 268 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 1rqeA1 ASN 269 H -0.03 -0.08 0.16 -0.55 8.53 8.04 1rqeA1 ASN 269 HA -0.05 -0.03 0.36 -0.75 4.76 4.29 1rqeA1 ASN 269 HB2 -0.00 -0.07 -0.22 -0.04 2.88 2.55 1rqeA1 ASN 269 HB3 -0.01 0.31 0.33 -0.04 2.79 3.37 1rqeA1 ASN 269 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 1rqeA1 ASN 269 HD22 -0.01 -0.07 0.01 -0.04 7.74 7.64 1rqeA1 LEU 270 H -0.24 0.02 0.13 -0.55 8.37 7.73 1rqeA1 LEU 270 HA -0.23 0.46 0.87 -0.75 4.35 4.70 1rqeA1 LEU 270 HB2 -0.40 -0.13 -0.05 -0.04 1.64 1.02 1rqeA1 LEU 270 HB3 -0.37 -0.04 -0.09 -0.04 1.64 1.11 1rqeA1 LEU 270 HG -0.15 -0.01 -0.40 -0.04 1.64 1.04 1rqeA1 LEU 270 HD13 -0.14 -0.04 -0.17 -0.04 0.93 0.54 1rqeA1 LEU 270 HD23 -0.30 0.07 -0.34 -0.04 0.89 0.28 1rqeA1 ASP 271 H -0.20 0.75 0.29 -0.55 8.40 8.69 1rqeA1 ASP 271 HA -0.08 0.07 0.62 -0.75 4.63 4.49 1rqeA1 ASP 271 HB2 -0.07 0.24 0.17 -0.04 2.71 3.01 1rqeA1 ASP 271 HB3 -0.08 -0.04 0.30 -0.04 2.70 2.83 1rqeA1 TYR 272 H 0.04 0.29 0.23 -0.55 8.29 8.30 1rqeA1 TYR 272 HA 0.00 0.02 0.35 -0.75 4.56 4.18 1rqeA1 TYR 272 HB2 -0.00 0.03 0.17 -0.04 3.06 3.21 1rqeA1 TYR 272 HB3 0.01 0.02 0.00 -0.04 2.98 2.97 1rqeA1 TYR 272 HD2 0.01 -0.03 0.06 -0.04 7.15 7.15 1rqeA1 TYR 272 HE2 0.01 0.01 0.02 -0.04 6.85 6.84 1rqeA1 ASP 273 H 0.10 0.15 -0.12 -0.55 8.40 7.98 1rqeA1 ASP 273 HA 0.10 0.10 0.46 -0.75 4.63 4.54 1rqeA1 ASP 273 HB2 0.04 0.04 0.08 -0.04 2.71 2.83 1rqeA1 ASP 273 HB3 0.04 0.02 0.05 -0.04 2.70 2.77 1rqeA1 ARG 274 H 0.03 0.15 -0.26 -0.55 8.46 7.83 1rqeA1 ARG 274 HA 0.04 0.07 0.44 -0.75 4.34 4.14 1rqeA1 ARG 274 HB2 -0.05 0.14 0.15 -0.04 1.90 2.11 1rqeA1 ARG 274 HB3 -0.01 0.07 -0.05 -0.04 1.80 1.77 1rqeA1 ARG 274 HG2 -0.00 -0.12 0.01 -0.04 1.67 1.52 1rqeA1 ARG 274 HG3 -0.03 0.25 -0.15 -0.04 1.67 1.71 1rqeA1 ARG 274 HD2 0.01 0.01 0.04 -0.04 3.22 3.24 1rqeA1 ARG 274 HD3 0.02 -0.08 -0.01 -0.04 3.22 3.11 1rqeA1 LEU 275 H 0.01 0.60 -0.08 -0.55 8.37 8.35 1rqeA1 LEU 275 HA 0.06 -0.02 0.36 -0.75 4.35 4.00 1rqeA1 LEU 275 HB2 0.10 0.20 0.11 -0.04 1.64 2.01 1rqeA1 LEU 275 HB3 0.08 -0.17 -0.00 -0.04 1.64 1.51 1rqeA1 LEU 275 HG -0.16 0.28 -0.14 -0.04 1.64 1.58 1rqeA1 LEU 275 HD13 -0.15 -0.03 -0.15 -0.04 0.93 0.56 1rqeA1 LEU 275 HD23 -0.13 -0.03 -0.06 -0.04 0.89 0.63 1rqeA1 HIS 276 H 0.20 0.47 -0.41 -0.55 8.41 8.12 1rqeA1 HIS 276 HA 0.08 -0.05 0.42 -0.75 4.63 4.33 1rqeA1 HIS 276 HB2 0.07 0.05 0.13 -0.04 3.26 3.48 1rqeA1 HIS 276 HB3 0.05 0.21 0.15 -0.04 3.20 3.57 1rqeA1 HIS 276 HD2 0.04 0.04 -0.13 -0.04 6.97 6.87 1rqeA1 HIS 276 HE1 0.03 0.01 -0.00 -0.04 7.75 7.75 1rqeA1 LYS 277 H 0.11 0.44 -0.18 -0.55 8.42 8.24 1rqeA1 LYS 277 HA 0.02 0.07 0.56 -0.75 4.32 4.21 1rqeA1 LYS 277 HB2 0.05 0.08 0.18 -0.04 1.87 2.14 1rqeA1 LYS 277 HB3 0.04 -0.00 0.05 -0.04 1.79 1.84 1rqeA1 LYS 277 HG2 0.09 -0.02 0.03 -0.04 1.46 1.52 1rqeA1 LYS 277 HG3 0.11 0.21 0.11 -0.04 1.46 1.85 1rqeA1 LYS 277 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 1rqeA1 LYS 277 HD3 0.04 0.00 0.01 -0.04 1.68 1.69 1rqeA1 LYS 277 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.98 1rqeA1 LYS 277 HE3 0.06 -0.02 -0.10 -0.04 2.99 2.89 1rqeA1 ILE 278 H 0.08 0.55 -0.04 -0.55 8.25 8.28 1rqeA1 ILE 278 HA 0.11 0.07 0.40 -0.75 4.18 4.01 1rqeA1 ILE 278 HB 0.14 0.06 0.14 -0.04 1.89 2.19 1rqeA1 ILE 278 HG12 0.10 0.01 -0.02 -0.04 1.49 1.54 1rqeA1 ILE 278 HG13 0.08 0.31 0.02 -0.04 1.21 1.58 1rqeA1 ILE 278 HG23 0.27 -0.03 -0.06 -0.04 0.93 1.08 1rqeA1 ILE 278 HD13 0.17 -0.01 -0.20 -0.04 0.88 0.80 1rqeA1 ARG 279 H 0.07 0.57 -0.22 -0.55 8.46 8.33 1rqeA1 ARG 279 HA 0.15 -0.11 0.35 -0.75 4.34 3.97 1rqeA1 ARG 279 HB2 0.06 -0.11 0.12 -0.04 1.90 1.93 1rqeA1 ARG 279 HB3 -0.06 0.20 0.18 -0.04 1.80 2.07 1rqeA1 ARG 279 HG2 0.01 0.04 -0.23 -0.04 1.67 1.45 1rqeA1 ARG 279 HG3 0.04 -0.24 -0.01 -0.04 1.67 1.43 1rqeA1 ARG 279 HD2 0.03 -0.06 -0.02 -0.04 3.22 3.14 1rqeA1 ARG 279 HD3 -0.18 0.14 -0.01 -0.04 3.22 3.13 1rqeA1 ASP 280 H -0.10 0.55 -0.11 -0.55 8.40 8.19 1rqeA1 ASP 280 HA -0.04 0.01 0.43 -0.75 4.63 4.28 1rqeA1 ASP 280 HB2 -0.08 0.09 0.20 -0.04 2.71 2.88 1rqeA1 ASP 280 HB3 -0.04 -0.01 0.00 -0.04 2.70 2.61 1rqeA1 HIS 281 H 0.08 0.67 -0.16 -0.55 8.41 8.45 1rqeA1 HIS 281 HA -0.10 0.02 0.37 -0.75 4.63 4.16 1rqeA1 HIS 281 HB2 -0.13 0.04 0.10 -0.04 3.26 3.23 1rqeA1 HIS 281 HB3 -0.20 0.12 0.19 -0.04 3.20 3.26 1rqeA1 HIS 281 HD2 -2.25 -0.05 -0.18 -0.04 6.97 4.45 1rqeA1 HIS 281 HE1 -0.14 -0.05 -0.14 -0.04 7.75 7.37 1rqeA1 PHE 282 H 0.20 0.43 -0.21 -0.55 8.34 8.22 1rqeA1 PHE 282 HA -0.06 0.07 0.56 -0.75 4.62 4.44 1rqeA1 PHE 282 HB2 0.05 0.01 0.05 -0.04 3.15 3.21 1rqeA1 PHE 282 HB3 0.02 -0.00 -0.05 -0.04 3.06 2.99 1rqeA1 PHE 282 HD2 0.07 0.09 -0.00 -0.04 7.28 7.40 1rqeA1 PHE 282 HE2 0.05 -0.02 -0.07 -0.04 7.38 7.30 1rqeA1 PHE 282 HZ 0.05 -0.01 -0.07 -0.04 7.32 7.25 1rqeA1 LYS 283 H 0.07 0.41 -0.16 -0.55 8.42 8.19 1rqeA1 LYS 283 HA 0.06 0.06 0.48 -0.75 4.32 4.17 1rqeA1 LYS 283 HB2 0.03 -0.04 0.11 -0.04 1.87 1.94 1rqeA1 LYS 283 HB3 0.01 0.07 0.15 -0.04 1.79 1.98 1rqeA1 LYS 283 HG2 0.02 0.03 -0.10 -0.04 1.46 1.36 1rqeA1 LYS 283 HG3 0.03 0.00 0.09 -0.04 1.46 1.54 1rqeA1 LYS 283 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 1rqeA1 LYS 283 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1rqeA1 LYS 283 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1rqeA1 LYS 283 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1rqeA1 ALA 284 H -0.05 0.46 -0.25 -0.55 8.40 8.01 1rqeA1 ALA 284 HA -0.01 0.04 0.48 -0.75 4.34 4.09 1rqeA1 ALA 284 HB3 -0.09 0.02 0.09 -0.04 1.41 1.39 1rqeA1 ILE 285 H -0.10 0.25 -0.10 -0.55 8.25 7.75 1rqeA1 ILE 285 HA 0.02 0.06 0.57 -0.75 4.18 4.06 1rqeA1 ILE 285 HB -0.15 0.06 0.18 -0.04 1.89 1.94 1rqeA1 ILE 285 HG12 -0.03 -0.07 0.04 -0.04 1.49 1.39 1rqeA1 ILE 285 HG13 -0.24 -0.01 0.01 -0.04 1.21 0.93 1rqeA1 ILE 285 HG23 0.18 -0.01 -0.17 -0.04 0.93 0.90 1rqeA1 ILE 285 HD13 -0.32 -0.02 0.06 -0.04 0.88 0.56 1rqeA1 ARG 286 H 0.10 0.69 -0.03 -0.55 8.46 8.68 1rqeA1 ARG 286 HA 0.19 -0.08 0.20 -0.75 4.34 3.90 1rqeA1 ARG 286 HB2 0.11 0.02 0.11 -0.04 1.90 2.10 1rqeA1 ARG 286 HB3 0.09 0.10 0.09 -0.04 1.80 2.03 1rqeA1 ARG 286 HG2 0.09 -0.02 -0.27 -0.04 1.67 1.43 1rqeA1 ARG 286 HG3 0.08 -0.10 0.00 -0.04 1.67 1.61 1rqeA1 ARG 286 HD2 0.04 0.00 0.06 -0.04 3.22 3.28 1rqeA1 ARG 286 HD3 0.05 0.05 0.03 -0.04 3.22 3.31 1rqeA1 PRO 287 HA 0.08 0.03 0.42 -0.51 4.44 4.46 1rqeA1 PRO 287 HB2 0.04 0.04 -0.00 -0.04 2.28 2.31 1rqeA1 PRO 287 HB3 0.03 -0.02 0.07 -0.04 2.02 2.06 1rqeA1 PRO 287 HG2 0.03 0.06 0.05 -0.04 2.03 2.13 1rqeA1 PRO 287 HG3 0.04 -0.03 0.04 -0.04 2.03 2.04 1rqeA1 PRO 287 HD2 0.06 0.32 -0.58 -0.04 3.68 3.44 1rqeA1 PRO 287 HD3 0.06 0.19 -0.13 -0.04 3.65 3.73 1rqeA1 LYS 288 H 0.11 0.53 -0.25 -0.55 8.42 8.26 1rqeA1 LYS 288 HA -0.02 0.00 0.34 -0.75 4.32 3.89 1rqeA1 LYS 288 HB2 0.00 0.07 0.03 -0.04 1.87 1.93 1rqeA1 LYS 288 HB3 -0.16 0.10 0.07 -0.04 1.79 1.76 1rqeA1 LYS 288 HG2 -0.01 -0.08 -0.10 -0.04 1.46 1.23 1rqeA1 LYS 288 HG3 0.04 0.18 0.09 -0.04 1.46 1.73 1rqeA1 LYS 288 HD2 -0.03 0.15 -0.02 -0.04 1.69 1.75 1rqeA1 LYS 288 HD3 -0.00 -0.09 -0.04 -0.04 1.68 1.50 1rqeA1 LYS 288 HE2 0.08 0.04 0.06 -0.04 2.99 3.13 1rqeA1 LYS 288 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 1rqeA1 TYR 289 H 0.30 0.57 -0.48 -0.55 8.29 8.13 1rqeA1 TYR 289 HA 0.20 0.11 0.80 -0.75 4.56 4.91 1rqeA1 TYR 289 HB2 0.10 0.18 0.03 -0.04 3.06 3.32 1rqeA1 TYR 289 HB3 0.17 -0.04 0.10 -0.04 2.98 3.17 1rqeA1 TYR 289 HD2 0.02 0.11 -0.13 -0.04 7.15 7.10 1rqeA1 TYR 289 HE2 -0.02 0.15 -0.30 -0.04 6.85 6.64 1rqeA1 LYS 290 H 0.08 0.52 -0.20 -0.55 8.42 8.26 1rqeA1 LYS 290 HA 0.08 0.03 0.32 -0.75 4.32 4.00 1rqeA1 LYS 290 HB2 0.01 -0.03 0.10 -0.04 1.87 1.90 1rqeA1 LYS 290 HB3 0.04 0.12 0.19 -0.04 1.79 2.09 1rqeA1 LYS 290 HG2 -0.01 0.05 0.05 -0.04 1.46 1.52 1rqeA1 LYS 290 HG3 -0.04 -0.01 -0.14 -0.04 1.46 1.23 1rqeA1 LYS 290 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 1rqeA1 LYS 290 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1rqeA1 LYS 290 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.84 1rqeA1 LYS 290 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1rqeA1 LYS 291 H -0.07 0.10 -0.37 -0.55 8.42 7.53 1rqeA1 LYS 291 HA -0.18 0.07 0.39 -0.75 4.32 3.84 1rqeA1 LYS 291 HB2 -0.65 0.04 -0.00 -0.04 1.87 1.22 1rqeA1 LYS 291 HB3 -0.51 0.01 0.12 -0.04 1.79 1.36 1rqeA1 LYS 291 HG2 -0.14 -0.05 0.02 -0.04 1.46 1.25 1rqeA1 LYS 291 HG3 -0.20 0.03 0.02 -0.04 1.46 1.26 1rqeA1 LYS 291 HD2 -0.16 0.01 0.02 -0.04 1.69 1.52 1rqeA1 LYS 291 HD3 -0.12 0.00 -0.05 -0.04 1.68 1.47 1rqeA1 LYS 291 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.84 1rqeA1 LYS 291 HE3 -0.09 0.00 -0.01 -0.04 2.99 2.85 1rqeA1 PHE 292 H 0.13 0.57 -0.39 -0.55 8.34 8.11 1rqeA1 PHE 292 HA 0.00 0.22 1.00 -0.75 4.62 5.09 1rqeA1 PHE 292 HB2 0.09 0.04 0.01 -0.04 3.15 3.25 1rqeA1 PHE 292 HB3 0.03 -0.14 -0.08 -0.04 3.06 2.83 1rqeA1 PHE 292 HD2 0.01 -0.01 -0.06 -0.04 7.28 7.17 1rqeA1 PHE 292 HE2 -0.12 0.04 -0.08 -0.04 7.38 7.19 1rqeA1 PHE 292 HZ -0.10 0.03 -0.03 -0.04 7.32 7.18 1rqeA1 GLU 293 H 0.08 0.29 -0.02 -0.55 8.60 8.40 1rqeA1 GLU 293 HA 0.09 0.35 0.67 -0.75 4.29 4.65 1rqeA1 GLU 293 HB2 0.04 0.03 0.09 -0.04 2.09 2.21 1rqeA1 GLU 293 HB3 0.04 0.04 0.12 -0.04 1.99 2.15 1rqeA1 GLU 293 HG2 0.12 0.01 -0.04 -0.04 2.34 2.38 1rqeA1 GLU 293 HG3 0.06 -0.05 0.03 -0.04 2.34 2.34 1rqeA1 SER 294 H 0.04 0.13 0.26 -0.55 8.46 8.34 1rqeA1 SER 294 HA 0.02 0.10 0.59 -0.75 4.49 4.45 1rqeA1 SER 294 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 1rqeA1 SER 294 HB3 0.01 -0.10 0.16 -0.04 3.93 3.95 1rqeA1 LYS 295 H 0.00 0.09 0.10 -0.55 8.42 8.07 1rqeA1 LYS 295 HA 0.01 0.29 0.91 -0.75 4.32 4.78 1rqeA1 LYS 295 HB2 0.00 -0.04 0.08 -0.04 1.87 1.87 1rqeA1 LYS 295 HB3 0.00 -0.02 0.19 -0.04 1.79 1.92 1rqeA1 LYS 295 HG2 0.00 0.04 -0.09 -0.04 1.46 1.37 1rqeA1 LYS 295 HG3 0.00 0.08 -0.31 -0.04 1.46 1.19 1rqeA1 LYS 295 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.60 1rqeA1 LYS 295 HD3 -0.01 0.05 -0.04 -0.04 1.68 1.64 1rqeA1 LYS 295 HE2 -0.00 -0.07 -0.00 -0.04 2.99 2.87 1rqeA1 LYS 295 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1rqeA1 THR 296 H 0.00 0.19 -0.18 -0.55 8.28 7.75 1rqeA1 THR 296 HA -0.00 0.20 0.92 -0.75 4.39 4.76 1rqeA1 THR 296 HB -0.01 -0.03 -0.04 -0.04 4.32 4.20 1rqeA1 THR 296 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.04 1rqeA1 LEU 297 H -0.00 0.13 0.15 -0.55 8.37 8.10 1rqeA1 LEU 297 HA -0.01 0.14 0.85 -0.75 4.35 4.58 1rqeA1 LEU 297 HB2 0.00 0.00 0.13 -0.04 1.64 1.73 1rqeA1 LEU 297 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.58 1rqeA1 LEU 297 HG 0.00 0.03 -0.09 -0.04 1.64 1.54 1rqeA1 LEU 297 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 1rqeA1 LEU 297 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 1rqeA1 VAL 298 H -0.00 0.10 0.12 -0.55 8.24 7.92 1rqeA1 VAL 298 HA -0.00 0.37 0.86 -0.75 4.13 4.60 1rqeA1 VAL 298 HB 0.01 -0.04 0.06 -0.04 2.12 2.11 1rqeA1 VAL 298 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.68 1rqeA1 VAL 298 HG23 0.01 -0.00 -0.25 -0.04 0.95 0.66 1rqeA1 ASP 299 H -0.01 0.74 0.25 -0.55 8.40 8.83 1rqeA1 ASP 299 HA -0.00 0.10 0.84 -0.75 4.63 4.81 1rqeA1 ASP 299 HB2 -0.02 0.05 -0.20 -0.04 2.71 2.50 1rqeA1 ASP 299 HB3 -0.04 0.02 0.07 -0.04 2.70 2.71 1rqeA1 THR 300 H 0.03 0.21 0.15 -0.55 8.28 8.11 1rqeA1 THR 300 HA -0.02 0.22 0.85 -0.75 4.39 4.69 1rqeA1 THR 300 HB 0.34 0.01 0.14 -0.04 4.32 4.77 1rqeA1 THR 300 HG23 0.13 0.05 -0.01 -0.04 1.22 1.34 1rqeA1 SER 301 H -0.01 0.08 -0.03 -0.55 8.46 7.96 1rqeA1 SER 301 HA 0.03 0.11 0.37 -0.75 4.49 4.25 1rqeA1 SER 301 HB2 -0.00 0.06 0.05 -0.04 3.95 4.02 1rqeA1 SER 301 HB3 0.00 0.04 0.12 -0.04 3.93 4.06 1rqeA1 ILE 302 H -0.12 0.13 -0.38 -0.55 8.25 7.33 1rqeA1 ILE 302 HA -0.07 -0.02 0.25 -0.75 4.18 3.59 1rqeA1 ILE 302 HB -0.15 0.00 -0.09 -0.04 1.89 1.61 1rqeA1 ILE 302 HG12 -0.15 0.05 -0.29 -0.04 1.49 1.06 1rqeA1 ILE 302 HG13 -0.08 -0.08 -0.48 -0.04 1.21 0.52 1rqeA1 ILE 302 HG23 -0.50 0.04 -0.22 -0.04 0.93 0.21 1rqeA1 ILE 302 HD13 -0.12 0.00 -0.22 -0.04 0.88 0.50 1rqeA1 PHE 303 H -0.14 0.48 -0.36 -0.55 8.34 7.77 1rqeA1 PHE 303 HA 0.01 0.04 0.39 -0.75 4.62 4.32 1rqeA1 PHE 303 HB2 0.01 0.12 0.10 -0.04 3.15 3.34 1rqeA1 PHE 303 HB3 0.01 -0.00 0.02 -0.04 3.06 3.05 1rqeA1 PHE 303 HD2 0.02 0.03 0.06 -0.04 7.28 7.36 1rqeA1 PHE 303 HE2 0.04 0.07 -0.01 -0.04 7.38 7.43 1rqeA1 PHE 303 HZ 0.02 -0.00 -0.12 -0.04 7.32 7.18 1rqeA1 LYS 304 H 0.10 0.38 -0.16 -0.55 8.42 8.18 1rqeA1 LYS 304 HA 0.08 0.19 0.86 -0.75 4.32 4.69 1rqeA1 LYS 304 HB2 0.07 -0.04 0.04 -0.04 1.87 1.89 1rqeA1 LYS 304 HB3 0.05 -0.00 0.16 -0.04 1.79 1.95 1rqeA1 LYS 304 HG2 0.04 0.05 -0.21 -0.04 1.46 1.29 1rqeA1 LYS 304 HG3 0.04 -0.00 0.02 -0.04 1.46 1.47 1rqeA1 LYS 304 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.63 1rqeA1 LYS 304 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.60 1rqeA1 LYS 304 HE2 0.02 0.03 -0.05 -0.04 2.99 2.95 1rqeA1 LYS 304 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1rqeA1 SER 305 H 0.02 0.44 0.16 -0.55 8.46 8.53 1rqeA1 SER 305 HA 0.02 0.17 0.51 -0.75 4.49 4.43 1rqeA1 SER 305 HB2 0.00 0.05 0.07 -0.04 3.95 4.04 1rqeA1 SER 305 HB3 0.01 -0.01 0.06 -0.04 3.93 3.94 1rqeA1 GLN 306 H 0.00 0.50 -0.15 -0.55 8.47 8.28 1rqeA1 GLN 306 HA -0.01 0.04 0.27 -0.75 4.36 3.91 1rqeA1 GLN 306 HB2 0.03 0.03 -0.23 -0.04 2.15 1.94 1rqeA1 GLN 306 HB3 0.03 0.38 -0.21 -0.04 2.02 2.18 1rqeA1 GLN 306 HG2 0.03 -0.07 0.16 -0.04 2.40 2.49 1rqeA1 GLN 306 HG3 0.02 -0.00 0.10 -0.04 2.39 2.47 1rqeA1 GLN 306 HE21 0.10 -0.06 0.00 -0.04 6.97 6.97 1rqeA1 GLN 306 HE22 0.05 0.10 -0.11 -0.04 7.69 7.70 1rqeA1 ILE 307 H -0.02 -0.06 -0.61 -0.55 8.25 7.01 1rqeA1 ILE 307 HA -0.02 0.27 0.92 -0.75 4.18 4.60 1rqeA1 ILE 307 HB -0.02 -0.12 -0.03 -0.04 1.89 1.68 1rqeA1 ILE 307 HG12 -0.00 0.04 -0.18 -0.04 1.49 1.31 1rqeA1 ILE 307 HG13 0.00 0.28 -0.21 -0.04 1.21 1.24 1rqeA1 ILE 307 HG23 -0.02 0.03 -0.17 -0.04 0.93 0.74 1rqeA1 ILE 307 HD13 -0.00 0.01 -0.00 -0.04 0.88 0.84 1rqeA1 PRO 308 HA -0.07 0.07 0.46 -0.51 4.44 4.39 1rqeA1 PRO 308 HB2 -0.04 -0.13 -0.01 -0.04 2.28 2.06 1rqeA1 PRO 308 HB3 -0.07 0.03 0.09 -0.04 2.02 2.04 1rqeA1 PRO 308 HG2 -0.04 0.29 0.12 -0.04 2.03 2.36 1rqeA1 PRO 308 HG3 -0.06 0.04 0.01 -0.04 2.03 1.98 1rqeA1 PRO 308 HD2 -0.03 0.04 0.17 -0.04 3.68 3.82 1rqeA1 PRO 308 HD3 -0.03 0.41 0.25 -0.04 3.65 4.23 1rqeA1 GLY 309 H -0.05 0.20 0.17 -0.55 8.43 8.20 1rqeA1 GLY 309 HA2 -0.03 0.12 0.42 -0.51 4.01 4.01 1rqeA1 GLY 309 HA3 -0.03 0.13 0.36 -0.51 4.01 3.96 1rqeA1 GLY 310 H -0.03 0.16 -0.03 -0.55 8.43 7.98 1rqeA1 GLY 310 HA2 -0.01 0.11 0.33 -0.51 4.01 3.93 1rqeA1 GLY 310 HA3 -0.02 0.09 0.26 -0.51 4.01 3.83 1rqeA1 MET 311 H -0.02 0.12 -0.89 -0.55 8.47 7.13 1rqeA1 MET 311 HA -0.01 0.10 0.58 -0.75 4.52 4.43 1rqeA1 MET 311 HB2 -0.02 -0.07 -0.10 -0.04 2.15 1.92 1rqeA1 MET 311 HB3 -0.02 0.20 0.01 -0.04 2.03 2.18 1rqeA1 MET 311 HG2 -0.02 0.02 -0.28 -0.04 2.63 2.31 1rqeA1 MET 311 HG3 -0.02 -0.02 -0.09 -0.04 2.56 2.39 1rqeA1 MET 311 HE3 -0.01 -0.00 -0.04 -0.04 2.10 2.00 1rqeA1 LEU 312 H -0.02 0.32 0.03 -0.55 8.37 8.16 1rqeA1 LEU 312 HA -0.01 0.05 0.36 -0.75 4.35 3.99 1rqeA1 LEU 312 HB2 -0.02 0.08 -0.02 -0.04 1.64 1.63 1rqeA1 LEU 312 HB3 -0.02 -0.02 0.26 -0.04 1.64 1.82 1rqeA1 LEU 312 HG -0.01 -0.00 -0.29 -0.04 1.64 1.30 1rqeA1 LEU 312 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.86 1rqeA1 LEU 312 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 1rqeA1 SER 313 H -0.01 0.65 0.04 -0.55 8.46 8.60 1rqeA1 SER 313 HA -0.00 0.05 0.36 -0.75 4.49 4.14 1rqeA1 SER 313 HB2 0.00 0.03 0.00 -0.04 3.95 3.94 1rqeA1 SER 313 HB3 -0.00 -0.02 0.05 -0.04 3.93 3.92 1rqeA1 ASN 314 H -0.00 0.20 -0.50 -0.55 8.53 7.68 1rqeA1 ASN 314 HA 0.01 0.05 0.34 -0.75 4.76 4.41 1rqeA1 ASN 314 HB2 0.01 0.10 0.10 -0.04 2.88 3.05 1rqeA1 ASN 314 HB3 -0.00 0.10 0.08 -0.04 2.79 2.93 1rqeA1 ASN 314 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.97 1rqeA1 ASN 314 HD22 0.02 0.02 0.01 -0.04 7.74 7.74 1rqeA1 MET 315 H -0.01 0.55 -0.14 -0.55 8.47 8.32 1rqeA1 MET 315 HA -0.00 0.01 0.36 -0.75 4.52 4.14 1rqeA1 MET 315 HB2 -0.01 0.14 0.09 -0.04 2.15 2.33 1rqeA1 MET 315 HB3 -0.01 -0.06 -0.02 -0.04 2.03 1.90 1rqeA1 MET 315 HG2 -0.03 -0.06 -0.10 -0.04 2.63 2.41 1rqeA1 MET 315 HG3 -0.02 0.15 0.04 -0.04 2.56 2.69 1rqeA1 MET 315 HE3 -0.01 0.04 -0.16 -0.04 2.10 1.92 1rqeA1 GLU 316 H -0.00 0.40 -0.45 -0.55 8.60 8.00 1rqeA1 GLU 316 HA 0.00 0.00 0.45 -0.75 4.29 3.99 1rqeA1 GLU 316 HB2 -0.00 0.03 0.09 -0.04 2.09 2.17 1rqeA1 GLU 316 HB3 0.00 0.21 0.17 -0.04 1.99 2.32 1rqeA1 GLU 316 HG2 0.00 -0.08 -0.13 -0.04 2.34 2.10 1rqeA1 GLU 316 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 1rqeA1 SER 317 H 0.01 0.56 -0.05 -0.55 8.46 8.43 1rqeA1 SER 317 HA 0.01 -0.01 0.38 -0.75 4.49 4.12 1rqeA1 SER 317 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 1rqeA1 SER 317 HB3 0.01 0.01 0.10 -0.04 3.93 4.00 1rqeA1 GLN 318 H 0.01 0.27 -0.70 -0.55 8.47 7.50 1rqeA1 GLN 318 HA 0.03 0.11 0.48 -0.75 4.36 4.22 1rqeA1 GLN 318 HB2 0.03 0.15 0.11 -0.04 2.15 2.40 1rqeA1 GLN 318 HB3 0.06 -0.03 -0.04 -0.04 2.02 1.96 1rqeA1 GLN 318 HG2 0.03 -0.02 -0.05 -0.04 2.40 2.32 1rqeA1 GLN 318 HG3 0.02 0.30 0.03 -0.04 2.39 2.69 1rqeA1 GLN 318 HE21 -0.04 -0.10 -0.04 -0.04 6.97 6.76 1rqeA1 GLN 318 HE22 -0.00 0.01 -0.11 -0.04 7.69 7.55 1rqeA1 LEU 319 H 0.02 0.42 -0.04 -0.55 8.37 8.22 1rqeA1 LEU 319 HA 0.02 0.05 0.21 -0.75 4.35 3.87 1rqeA1 LEU 319 HB2 0.01 0.03 -0.01 -0.04 1.64 1.62 1rqeA1 LEU 319 HB3 0.01 0.22 -0.42 -0.04 1.64 1.41 1rqeA1 LEU 319 HG 0.01 0.21 0.07 -0.04 1.64 1.90 1rqeA1 LEU 319 HD13 0.00 -0.03 -0.13 -0.04 0.93 0.73 1rqeA1 LEU 319 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 1rqeA1 ARG 320 H 0.01 0.68 -0.24 -0.55 8.46 8.36 1rqeA1 ARG 320 HA 0.00 -0.03 0.41 -0.75 4.34 3.97 1rqeA1 ARG 320 HB2 0.00 0.07 0.04 -0.04 1.90 1.97 1rqeA1 ARG 320 HB3 0.01 0.02 0.08 -0.04 1.80 1.86 1rqeA1 ARG 320 HG2 0.00 -0.05 0.02 -0.04 1.67 1.60 1rqeA1 ARG 320 HG3 0.00 -0.01 -0.04 -0.04 1.67 1.58 1rqeA1 ARG 320 HD2 0.01 0.04 -0.12 -0.04 3.22 3.10 1rqeA1 ARG 320 HD3 0.00 -0.01 -0.50 -0.04 3.22 2.68 1rqeA1 ALA 321 H 0.01 0.46 -0.31 -0.55 8.40 8.02 1rqeA1 ALA 321 HA 0.01 0.04 0.49 -0.75 4.34 4.12 1rqeA1 ALA 321 HB3 0.01 0.01 0.19 -0.04 1.41 1.59 1rqeA1 GLN 322 H 0.01 0.09 -1.30 -0.55 8.47 6.73 1rqeA1 GLN 322 HA 0.00 0.09 0.52 -0.75 4.36 4.22 1rqeA1 GLN 322 HB2 0.02 0.13 -0.14 -0.04 2.15 2.12 1rqeA1 GLN 322 HB3 0.01 0.00 -0.03 -0.04 2.02 1.97 1rqeA1 GLN 322 HG2 -0.00 -0.13 0.17 -0.04 2.40 2.40 1rqeA1 GLN 322 HG3 -0.00 0.01 0.15 -0.04 2.39 2.50 1rqeA1 GLN 322 HE21 0.05 -0.07 -0.07 -0.04 6.97 6.83 1rqeA1 GLN 322 HE22 0.03 0.19 -0.10 -0.04 7.69 7.77 1rqeA1 GLY 323 H 0.00 0.35 0.03 -0.55 8.43 8.27 1rqeA1 GLY 323 HA2 0.00 0.02 0.49 -0.51 4.01 4.01 1rqeA1 GLY 323 HA3 -0.00 0.08 0.41 -0.51 4.01 3.99 1rqeA1 ALA 324 H 0.00 0.45 -0.53 -0.55 8.40 7.77 1rqeA1 ALA 324 HA -0.00 0.04 0.59 -0.75 4.34 4.21 1rqeA1 ALA 324 HB3 -0.00 0.01 0.16 -0.04 1.41 1.53 1rqeA1 GLU 325 H 0.00 0.60 -0.59 -0.55 8.60 8.06 1rqeA1 GLU 325 HA 0.00 0.03 0.24 -0.75 4.29 3.81 1rqeA1 GLU 325 HB2 0.00 0.03 -0.20 -0.04 2.09 1.89 1rqeA1 GLU 325 HB3 0.00 0.07 -0.01 -0.04 1.99 2.00 1rqeA1 GLU 325 HG2 0.00 -0.02 -0.00 -0.04 2.34 2.28 1rqeA1 GLU 325 HG3 0.00 -0.02 0.02 -0.04 2.34 2.31 1rqeA1 ASP 326 H -0.00 0.13 -0.31 -0.55 8.40 7.67 1rqeA1 ASP 326 HA -0.00 0.14 0.56 -0.75 4.63 4.58 1rqeA1 ASP 326 HB2 -0.00 0.02 0.03 -0.04 2.71 2.71 1rqeA1 ASP 326 HB3 -0.00 0.05 0.09 -0.04 2.70 2.80 1rqeA1 LYS 327 H -0.00 0.21 -0.17 -0.55 8.42 7.91 1rqeA1 LYS 327 HA -0.00 0.07 0.41 -0.75 4.32 4.04 1rqeA1 LYS 327 HB2 -0.00 0.20 0.08 -0.04 1.87 2.10 1rqeA1 LYS 327 HB3 -0.01 -0.05 0.17 -0.04 1.79 1.87 1rqeA1 LYS 327 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.44 1rqeA1 LYS 327 HG3 -0.01 -0.05 0.06 -0.04 1.46 1.43 1rqeA1 LYS 327 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 1rqeA1 LYS 327 HD3 -0.01 0.03 0.02 -0.04 1.68 1.67 1rqeA1 LYS 327 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 1rqeA1 LYS 327 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1rqeA1 MET 328 H -0.00 0.32 -1.07 -0.55 8.47 7.16 1rqeA1 MET 328 HA -0.00 0.03 0.29 -0.75 4.52 4.08 1rqeA1 MET 328 HB2 -0.00 0.10 0.04 -0.04 2.15 2.24 1rqeA1 MET 328 HB3 -0.00 0.09 0.01 -0.04 2.03 2.09 1rqeA1 MET 328 HG2 -0.00 0.02 -0.02 -0.04 2.63 2.59 1rqeA1 MET 328 HG3 -0.00 -0.02 -0.15 -0.04 2.56 2.35 1rqeA1 MET 328 HE3 -0.00 0.01 -0.13 -0.04 2.10 1.94 1rqeA1 ASP 329 H -0.00 0.23 -0.46 -0.55 8.40 7.61 1rqeA1 ASP 329 HA -0.00 0.12 0.62 -0.75 4.63 4.61 1rqeA1 ASP 329 HB2 -0.00 0.03 0.03 -0.04 2.71 2.73 1rqeA1 ASP 329 HB3 -0.00 0.02 0.03 -0.04 2.70 2.71 1rqeA1 GLU 330 H -0.01 0.42 -0.07 -0.55 8.60 8.39 1rqeA1 GLU 330 HA -0.01 0.11 0.57 -0.75 4.29 4.20 1rqeA1 GLU 330 HB2 -0.01 0.14 0.18 -0.04 2.09 2.35 1rqeA1 GLU 330 HB3 -0.02 0.03 0.05 -0.04 1.99 2.02 1rqeA1 GLU 330 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 1rqeA1 GLU 330 HG3 -0.01 -0.10 0.03 -0.04 2.34 2.23 1rqeA1 VAL 331 H -0.01 0.37 -0.13 -0.55 8.24 7.92 1rqeA1 VAL 331 HA -0.02 0.11 0.39 -0.75 4.13 3.85 1rqeA1 VAL 331 HB -0.01 0.08 0.04 -0.04 2.12 2.18 1rqeA1 VAL 331 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 1rqeA1 VAL 331 HG23 -0.01 0.04 -0.08 -0.04 0.95 0.87 1rqeA1 MET 332 H -0.01 0.30 -0.33 -0.55 8.47 7.89 1rqeA1 MET 332 HA -0.01 0.00 0.33 -0.75 4.52 4.10 1rqeA1 MET 332 HB2 -0.00 0.23 0.26 -0.04 2.15 2.59 1rqeA1 MET 332 HB3 -0.00 0.11 0.01 -0.04 2.03 2.10 1rqeA1 MET 332 HG2 0.00 -0.03 0.01 -0.04 2.63 2.57 1rqeA1 MET 332 HG3 0.00 -0.01 0.07 -0.04 2.56 2.58 1rqeA1 MET 332 HE3 -0.00 0.00 -0.06 -0.04 2.10 2.00 1rqeA1 ALA 333 H -0.01 0.19 -0.58 -0.55 8.40 7.46 1rqeA1 ALA 333 HA 0.00 0.11 0.61 -0.75 4.34 4.32 1rqeA1 ALA 333 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 1rqeA1 GLU 334 H -0.02 0.26 -0.27 -0.55 8.60 8.02 1rqeA1 GLU 334 HA -0.04 0.02 0.54 -0.75 4.29 4.06 1rqeA1 GLU 334 HB2 -0.05 0.12 0.11 -0.04 2.09 2.23 1rqeA1 GLU 334 HB3 -0.05 0.04 0.16 -0.04 1.99 2.10 1rqeA1 GLU 334 HG2 -0.11 0.10 0.00 -0.04 2.34 2.28 1rqeA1 GLU 334 HG3 -0.11 -0.09 -0.08 -0.04 2.34 2.02 1rqeA1 VAL 335 H -0.02 0.54 -0.09 -0.55 8.24 8.12 1rqeA1 VAL 335 HA -0.02 -0.03 0.32 -0.75 4.13 3.65 1rqeA1 VAL 335 HB 0.00 0.19 0.04 -0.04 2.12 2.31 1rqeA1 VAL 335 HG13 0.01 -0.03 -0.21 -0.04 0.97 0.70 1rqeA1 VAL 335 HG23 -0.02 0.06 -0.01 -0.04 0.95 0.94 1rqeA1 PRO 336 HA 0.08 0.03 0.43 -0.51 4.44 4.47 1rqeA1 PRO 336 HB2 0.05 0.04 0.05 -0.04 2.28 2.37 1rqeA1 PRO 336 HB3 0.08 -0.00 0.06 -0.04 2.02 2.13 1rqeA1 PRO 336 HG2 0.03 0.07 0.09 -0.04 2.03 2.17 1rqeA1 PRO 336 HG3 0.04 0.09 0.06 -0.04 2.03 2.18 1rqeA1 PRO 336 HD2 0.01 0.32 -0.56 -0.04 3.68 3.41 1rqeA1 PRO 336 HD3 0.01 0.17 -0.03 -0.04 3.65 3.77 1rqeA1 ARG 337 H 0.01 0.34 -0.23 -0.55 8.46 8.03 1rqeA1 ARG 337 HA 0.02 -0.01 0.40 -0.75 4.34 3.99 1rqeA1 ARG 337 HB2 -0.02 0.20 0.20 -0.04 1.90 2.24 1rqeA1 ARG 337 HB3 0.01 -0.07 0.02 -0.04 1.80 1.72 1rqeA1 ARG 337 HG2 0.02 -0.06 0.05 -0.04 1.67 1.64 1rqeA1 ARG 337 HG3 0.01 0.09 0.09 -0.04 1.67 1.82 1rqeA1 ARG 337 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.14 1rqeA1 ARG 337 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 1rqeA1 VAL 338 H -0.00 0.57 -0.08 -0.55 8.24 8.18 1rqeA1 VAL 338 HA 0.16 -0.01 0.41 -0.75 4.13 3.94 1rqeA1 VAL 338 HB -0.01 0.10 0.11 -0.04 2.12 2.27 1rqeA1 VAL 338 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 1rqeA1 VAL 338 HG23 -0.09 0.04 -0.07 -0.04 0.95 0.79 1rqeA1 ARG 339 H 0.01 0.73 -0.06 -0.55 8.46 8.59 1rqeA1 ARG 339 HA 0.01 -0.01 0.33 -0.75 4.34 3.92 1rqeA1 ARG 339 HB2 0.04 0.02 0.08 -0.04 1.90 2.00 1rqeA1 ARG 339 HB3 0.05 0.11 0.17 -0.04 1.80 2.08 1rqeA1 ARG 339 HG2 0.08 -0.14 -0.18 -0.04 1.67 1.39 1rqeA1 ARG 339 HG3 0.07 0.03 -0.01 -0.04 1.67 1.71 1rqeA1 ARG 339 HD2 0.10 -0.02 -0.02 -0.04 3.22 3.24 1rqeA1 ARG 339 HD3 0.27 -0.01 -0.01 -0.04 3.22 3.43 1rqeA1 LYS 340 H -0.19 0.70 -0.08 -0.55 8.42 8.30 1rqeA1 LYS 340 HA -1.75 -0.05 0.39 -0.75 4.32 2.16 1rqeA1 LYS 340 HB2 -0.24 0.02 0.12 -0.04 1.87 1.74 1rqeA1 LYS 340 HB3 -0.14 0.14 0.18 -0.04 1.79 1.93 1rqeA1 LYS 340 HG2 -0.15 -0.01 -0.19 -0.04 1.46 1.06 1rqeA1 LYS 340 HG3 -0.28 -0.04 0.02 -0.04 1.46 1.12 1rqeA1 LYS 340 HD2 0.16 -0.01 -0.00 -0.04 1.69 1.80 1rqeA1 LYS 340 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 1rqeA1 LYS 340 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 1rqeA1 LYS 340 HE3 0.14 -0.01 -0.02 -0.04 2.99 3.07 1rqeA1 ALA 341 H -0.07 0.59 -0.14 -0.55 8.40 8.23 1rqeA1 ALA 341 HA -0.05 -0.11 0.47 -0.75 4.34 3.90 1rqeA1 ALA 341 HB3 0.10 0.04 0.16 -0.04 1.41 1.66 1rqeA1 ALA 342 H -0.05 0.47 -0.41 -0.55 8.40 7.85 1rqeA1 ALA 342 HA -0.08 0.05 0.54 -0.75 4.34 4.10 1rqeA1 ALA 342 HB3 0.02 -0.02 0.06 -0.04 1.41 1.44 1rqeA1 GLY 343 H -0.19 0.58 -0.46 -0.55 8.43 7.82 1rqeA1 GLY 343 HA2 -0.06 0.06 0.02 -0.51 4.01 3.52 1rqeA1 GLY 343 HA3 -0.02 0.18 0.33 -0.51 4.01 3.99 1rqeA1 PHE 344 H -0.36 0.43 -0.07 -0.55 8.34 7.79 1rqeA1 PHE 344 HA 0.05 0.01 0.15 -0.75 4.62 4.08 1rqeA1 PHE 344 HB2 0.07 0.09 -0.23 -0.04 3.15 3.04 1rqeA1 PHE 344 HB3 0.12 -0.06 0.06 -0.04 3.06 3.14 1rqeA1 PHE 344 HD2 0.03 0.05 -0.14 -0.04 7.28 7.19 1rqeA1 PHE 344 HE2 0.03 0.03 -0.01 -0.04 7.38 7.39 1rqeA1 PHE 344 HZ 0.03 0.01 0.01 -0.04 7.32 7.33 1rqeA1 PRO 345 HA 0.12 0.22 0.64 -0.51 4.44 4.91 1rqeA1 PRO 345 HB2 0.03 0.05 0.02 -0.04 2.28 2.33 1rqeA1 PRO 345 HB3 0.04 0.07 0.04 -0.04 2.02 2.12 1rqeA1 PRO 345 HG2 0.03 -0.07 -0.11 -0.04 2.03 1.84 1rqeA1 PRO 345 HG3 0.00 -0.01 -0.05 -0.04 2.03 1.94 1rqeA1 PRO 345 HD2 0.02 0.02 0.02 -0.04 3.68 3.69 1rqeA1 PRO 345 HD3 0.02 0.35 -0.41 -0.04 3.65 3.56 1rqeA1 PRO 346 HA -0.05 -0.00 0.39 -0.51 4.44 4.27 1rqeA1 PRO 346 HB2 0.04 -0.03 0.04 -0.04 2.28 2.30 1rqeA1 PRO 346 HB3 -0.01 0.00 -0.07 -0.04 2.02 1.90 1rqeA1 PRO 346 HG2 0.09 -0.02 -0.04 -0.04 2.03 2.02 1rqeA1 PRO 346 HG3 -0.01 0.06 -0.03 -0.04 2.03 2.01 1rqeA1 PRO 346 HD2 0.07 0.26 0.35 -0.04 3.68 4.32 1rqeA1 PRO 346 HD3 0.12 0.24 0.22 -0.04 3.65 4.18 1rqeA1 LEU 347 H -0.02 0.13 0.08 -0.55 8.37 8.02 1rqeA1 LEU 347 HA 0.00 0.14 0.55 -0.75 4.35 4.28 1rqeA1 LEU 347 HB2 -0.02 -0.01 0.22 -0.04 1.64 1.78 1rqeA1 LEU 347 HB3 -0.01 -0.10 0.13 -0.04 1.64 1.61 1rqeA1 LEU 347 HG 0.02 0.12 0.01 -0.04 1.64 1.74 1rqeA1 LEU 347 HD13 0.01 0.05 0.05 -0.04 0.93 1.00 1rqeA1 LEU 347 HD23 0.02 -0.00 -0.18 -0.04 0.89 0.68 1rqeA1 VAL 348 H 0.01 0.59 -0.06 -0.55 8.24 8.24 1rqeA1 VAL 348 HA -0.01 0.12 0.70 -0.75 4.13 4.18 1rqeA1 VAL 348 HB 0.03 -0.03 0.03 -0.04 2.12 2.11 1rqeA1 VAL 348 HG13 -0.01 -0.02 -0.27 -0.04 0.97 0.64 1rqeA1 VAL 348 HG23 0.11 0.09 -0.20 -0.04 0.95 0.91 1rqeA1 THR 349 H 0.02 0.15 0.06 -0.55 8.28 7.96 1rqeA1 THR 349 HA 0.01 -0.05 0.34 -0.75 4.39 3.94 1rqeA1 THR 349 HB 0.07 0.01 0.06 -0.04 4.32 4.42 1rqeA1 THR 349 HG23 0.05 0.03 -0.07 -0.04 1.22 1.19 1rqeA1 PRO 350 HA -0.00 -0.01 0.38 -0.51 4.44 4.30 1rqeA1 PRO 350 HB2 -0.15 0.05 -0.08 -0.04 2.28 2.06 1rqeA1 PRO 350 HB3 -0.00 0.07 0.07 -0.04 2.02 2.11 1rqeA1 PRO 350 HG2 -0.00 0.08 0.06 -0.04 2.03 2.13 1rqeA1 PRO 350 HG3 0.03 0.10 0.01 -0.04 2.03 2.13 1rqeA1 PRO 350 HD2 -0.04 -0.01 0.24 -0.04 3.68 3.83 1rqeA1 PRO 350 HD3 0.02 0.21 0.59 -0.04 3.65 4.43 1rqeA1 SER 351 H -0.06 0.23 0.00 -0.55 8.46 8.09 1rqeA1 SER 351 HA -0.11 0.00 0.31 -0.75 4.49 3.93 1rqeA1 SER 351 HB2 -0.01 0.07 0.19 -0.04 3.95 4.17 1rqeA1 SER 351 HB3 -0.02 0.04 -0.05 -0.04 3.93 3.86 1rqeA1 SER 352 H -0.01 0.49 -0.46 -0.55 8.46 7.93 1rqeA1 SER 352 HA -0.01 0.09 0.23 -0.75 4.49 4.05 1rqeA1 SER 352 HB2 -0.01 -0.00 -0.21 -0.04 3.95 3.68 1rqeA1 SER 352 HB3 -0.01 0.08 -0.47 -0.04 3.93 3.49 1rqeA1 GLN 353 H -0.01 0.12 -0.18 -0.55 8.47 7.85 1rqeA1 GLN 353 HA -0.02 0.02 0.35 -0.75 4.36 3.96 1rqeA1 GLN 353 HB2 -0.01 0.09 0.13 -0.04 2.15 2.32 1rqeA1 GLN 353 HB3 -0.01 0.01 -0.01 -0.04 2.02 1.96 1rqeA1 GLN 353 HG2 0.01 0.06 0.02 -0.04 2.40 2.45 1rqeA1 GLN 353 HG3 0.00 0.00 0.01 -0.04 2.39 2.37 1rqeA1 GLN 353 HE21 0.02 -0.08 0.00 -0.04 6.97 6.87 1rqeA1 GLN 353 HE22 0.02 0.08 -0.02 -0.04 7.69 7.73 1rqeA1 ILE 354 H -0.04 0.48 -0.19 -0.55 8.25 7.95 1rqeA1 ILE 354 HA -0.02 -0.07 0.28 -0.75 4.18 3.62 1rqeA1 ILE 354 HB -0.04 0.18 0.02 -0.04 1.89 2.01 1rqeA1 ILE 354 HG12 -0.05 -0.09 -0.08 -0.04 1.49 1.22 1rqeA1 ILE 354 HG13 -0.09 0.19 -0.13 -0.04 1.21 1.13 1rqeA1 ILE 354 HG23 0.09 -0.02 -0.26 -0.04 0.93 0.70 1rqeA1 ILE 354 HD13 -0.40 0.01 -0.18 -0.04 0.88 0.27 1rqeA1 VAL 355 H 0.00 0.67 -0.08 -0.55 8.24 8.28 1rqeA1 VAL 355 HA 0.04 -0.00 0.37 -0.75 4.13 3.78 1rqeA1 VAL 355 HB 0.01 0.06 0.04 -0.04 2.12 2.19 1rqeA1 VAL 355 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1rqeA1 VAL 355 HG23 0.07 0.04 -0.06 -0.04 0.95 0.96 1rqeA1 GLY 356 H -0.03 0.68 -0.15 -0.55 8.43 8.39 1rqeA1 GLY 356 HA2 -0.05 0.00 0.41 -0.51 4.01 3.87 1rqeA1 GLY 356 HA3 -0.04 0.04 0.33 -0.51 4.01 3.83 1rqeA1 THR 357 H -0.09 0.68 0.08 -0.55 8.28 8.39 1rqeA1 THR 357 HA -0.15 0.01 0.36 -0.75 4.39 3.85 1rqeA1 THR 357 HB -0.20 0.06 0.12 -0.04 4.32 4.25 1rqeA1 THR 357 HG23 -0.52 -0.02 -0.11 -0.04 1.22 0.53 1rqeA1 GLN 358 H -0.23 0.54 -0.25 -0.55 8.47 7.99 1rqeA1 GLN 358 HA -0.55 -0.02 0.41 -0.75 4.36 3.44 1rqeA1 GLN 358 HB2 -0.37 -0.04 0.13 -0.04 2.15 1.84 1rqeA1 GLN 358 HB3 -0.38 0.13 0.08 -0.04 2.02 1.81 1rqeA1 GLN 358 HG2 -2.05 0.02 -0.02 -0.04 2.40 0.32 1rqeA1 GLN 358 HG3 -0.46 -0.00 -0.11 -0.04 2.39 1.78 1rqeA1 GLN 358 HE21 0.14 0.14 -0.06 -0.04 6.97 7.15 1rqeA1 GLN 358 HE22 0.14 -0.02 -0.00 -0.04 7.69 7.77 1rqeA1 ALA 359 H -0.16 0.56 -0.27 -0.55 8.40 7.99 1rqeA1 ALA 359 HA -0.13 -0.02 0.40 -0.75 4.34 3.83 1rqeA1 ALA 359 HB3 -0.06 0.04 0.09 -0.04 1.41 1.44 1rqeA1 VAL 360 H -0.08 0.49 -0.08 -0.55 8.24 8.02 1rqeA1 VAL 360 HA 0.02 -0.03 0.35 -0.75 4.13 3.71 1rqeA1 VAL 360 HB 0.03 0.25 0.19 -0.04 2.12 2.55 1rqeA1 VAL 360 HG13 0.17 -0.02 -0.19 -0.04 0.97 0.89 1rqeA1 VAL 360 HG23 0.01 0.00 0.03 -0.04 0.95 0.95 1rqeA1 PHE 361 H 0.11 0.40 -0.23 -0.55 8.34 8.07 1rqeA1 PHE 361 HA -0.04 -0.03 0.43 -0.75 4.62 4.22 1rqeA1 PHE 361 HB2 -0.08 0.12 0.19 -0.04 3.15 3.34 1rqeA1 PHE 361 HB3 -0.04 0.04 0.01 -0.04 3.06 3.03 1rqeA1 PHE 361 HD2 -0.02 0.13 -0.01 -0.04 7.28 7.34 1rqeA1 PHE 361 HE2 0.00 -0.03 -0.08 -0.04 7.38 7.23 1rqeA1 PHE 361 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.22 1rqeA1 ASN 362 H -0.02 0.48 -0.12 -0.55 8.53 8.33 1rqeA1 ASN 362 HA -0.09 0.29 -0.06 -0.75 4.76 4.14 1rqeA1 ASN 362 HB2 -0.19 0.15 0.04 -0.04 2.88 2.85 1rqeA1 ASN 362 HB3 -0.29 -0.09 -0.01 -0.04 2.79 2.37 1rqeA1 ASN 362 HD21 -1.07 0.00 0.00 -0.04 7.03 5.92 1rqeA1 ASN 362 HD22 -0.73 0.02 0.00 -0.04 7.74 7.00 1rqeA1 VAL 363 H -0.01 0.34 -0.58 -0.55 8.24 7.44 1rqeA1 VAL 363 HA -0.04 0.04 0.49 -0.75 4.13 3.87 1rqeA1 VAL 363 HB -0.00 0.19 0.12 -0.04 2.12 2.39 1rqeA1 VAL 363 HG13 -0.01 -0.03 -0.12 -0.04 0.97 0.77 1rqeA1 VAL 363 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.73 1rqeA1 MET 364 H 0.01 0.37 -0.06 -0.55 8.47 8.24 1rqeA1 MET 364 HA -0.02 0.08 0.61 -0.75 4.52 4.43 1rqeA1 MET 364 HB2 -0.05 -0.21 0.30 -0.04 2.15 2.15 1rqeA1 MET 364 HB3 -0.04 -0.01 0.10 -0.04 2.03 2.03 1rqeA1 MET 364 HG2 0.03 0.42 0.17 -0.04 2.63 3.21 1rqeA1 MET 364 HG3 0.01 -0.05 0.01 -0.04 2.56 2.49 1rqeA1 MET 364 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.07 1rqeA1 MET 365 H -0.07 0.14 0.18 -0.55 8.47 8.17 1rqeA1 MET 365 HA -0.05 0.02 0.35 -0.75 4.52 4.08 1rqeA1 MET 365 HB2 -0.09 0.05 0.01 -0.04 2.15 2.08 1rqeA1 MET 365 HB3 -0.08 -0.02 0.11 -0.04 2.03 2.00 1rqeA1 MET 365 HG2 -0.13 -0.01 0.05 -0.04 2.63 2.50 1rqeA1 MET 365 HG3 -0.19 -0.05 0.14 -0.04 2.56 2.43 1rqeA1 MET 365 HE3 -0.94 -0.00 0.01 -0.04 2.10 1.13 1rqeA1 GLY 366 H -0.04 0.07 -1.20 -0.55 8.43 6.72 1rqeA1 GLY 366 HA2 -0.04 0.09 0.26 -0.51 4.01 3.81 1rqeA1 GLY 366 HA3 -0.03 0.12 0.63 -0.51 4.01 4.22 1rqeA1 GLU 367 H -0.07 0.12 0.13 -0.55 8.60 8.23 1rqeA1 GLU 367 HA -0.31 -0.06 0.41 -0.75 4.29 3.58 1rqeA1 GLU 367 HB2 -0.12 0.03 0.14 -0.04 2.09 2.10 1rqeA1 GLU 367 HB3 -0.05 0.01 0.13 -0.04 1.99 2.04 1rqeA1 GLU 367 HG2 0.01 -0.00 -0.09 -0.04 2.34 2.21 1rqeA1 GLU 367 HG3 -0.39 0.02 -0.22 -0.04 2.34 1.70 1rqeA1 TYR 368 H -0.45 0.08 0.15 -0.55 8.29 7.52 1rqeA1 TYR 368 HA 0.00 -0.02 0.19 -0.75 4.56 3.98 1rqeA1 TYR 368 HB2 0.03 0.11 -0.20 -0.04 3.06 2.95 1rqeA1 TYR 368 HB3 0.05 -0.00 0.08 -0.04 2.98 3.07 1rqeA1 TYR 368 HD2 -0.07 0.02 -0.08 -0.04 7.15 6.98 1rqeA1 TYR 368 HE2 -0.22 -0.01 -0.04 -0.04 6.85 6.54 1rqeA1 LYS 369 H 0.03 0.47 -0.77 -0.55 8.42 7.60 1rqeA1 LYS 369 HA 0.06 0.05 0.37 -0.75 4.32 4.04 1rqeA1 LYS 369 HB2 -0.00 0.18 -0.20 -0.04 1.87 1.80 1rqeA1 LYS 369 HB3 -0.00 -0.09 -0.09 -0.04 1.79 1.57 1rqeA1 LYS 369 HG2 0.01 -0.04 -0.06 -0.04 1.46 1.33 1rqeA1 LYS 369 HG3 -0.01 0.10 0.08 -0.04 1.46 1.59 1rqeA1 LYS 369 HD2 0.01 -0.04 0.05 -0.04 1.69 1.67 1rqeA1 LYS 369 HD3 0.03 0.01 0.06 -0.04 1.68 1.74 1rqeA1 LYS 369 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1rqeA1 LYS 369 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 1rqeA1 ARG 370 H 0.10 0.07 -0.47 -0.55 8.46 7.61 1rqeA1 ARG 370 HA 0.08 0.17 0.59 -0.75 4.34 4.43 1rqeA1 ARG 370 HB2 -0.01 0.10 -0.21 -0.04 1.90 1.73 1rqeA1 ARG 370 HB3 -0.05 -0.08 -0.01 -0.04 1.80 1.61 1rqeA1 ARG 370 HG2 0.10 0.07 -0.32 -0.04 1.67 1.49 1rqeA1 ARG 370 HG3 0.02 0.05 -0.03 -0.04 1.67 1.67 1rqeA1 ARG 370 HD2 -0.14 0.01 -0.06 -0.04 3.22 2.98 1rqeA1 ARG 370 HD3 -0.26 -0.08 -0.13 -0.04 3.22 2.72 1rqeA1 MET 371 H 0.15 0.26 0.02 -0.55 8.47 8.35 1rqeA1 MET 371 HA 0.22 0.07 0.80 -0.75 4.52 4.86 1rqeA1 MET 371 HB2 0.18 0.08 0.04 -0.04 2.15 2.41 1rqeA1 MET 371 HB3 0.36 -0.04 -0.04 -0.04 2.03 2.27 1rqeA1 MET 371 HG2 0.29 -0.05 -0.06 -0.04 2.63 2.76 1rqeA1 MET 371 HG3 0.23 0.02 -0.19 -0.04 2.56 2.57 1rqeA1 MET 371 HE3 0.20 -0.02 -0.10 -0.04 2.10 2.15 1rqeA1 THR 372 H 0.12 0.07 0.14 -0.55 8.28 8.06 1rqeA1 THR 372 HA 0.19 0.19 0.41 -0.75 4.39 4.42 1rqeA1 THR 372 HB 0.06 -0.02 0.16 -0.04 4.32 4.48 1rqeA1 THR 372 HG23 -0.21 0.05 0.03 -0.04 1.22 1.05 1rqeA1 GLY 373 H 0.08 0.18 0.17 -0.55 8.43 8.31 1rqeA1 GLY 373 HA2 0.04 0.22 0.45 -0.51 4.01 4.21 1rqeA1 GLY 373 HA3 0.03 0.11 0.33 -0.51 4.01 3.97 1rqeA1 GLU 374 H 0.08 0.06 -0.07 -0.55 8.60 8.12 1rqeA1 GLU 374 HA 0.18 0.15 0.38 -0.75 4.29 4.24 1rqeA1 GLU 374 HB2 0.07 -0.04 0.02 -0.04 2.09 2.10 1rqeA1 GLU 374 HB3 0.10 0.05 -0.01 -0.04 1.99 2.08 1rqeA1 GLU 374 HG2 0.07 0.05 0.01 -0.04 2.34 2.42 1rqeA1 GLU 374 HG3 0.10 0.07 0.02 -0.04 2.34 2.49 1rqeA1 PHE 375 H 0.18 0.02 -0.29 -0.55 8.34 7.70 1rqeA1 PHE 375 HA -0.01 0.07 0.29 -0.75 4.62 4.22 1rqeA1 PHE 375 HB2 -0.05 0.00 0.06 -0.04 3.15 3.13 1rqeA1 PHE 375 HB3 0.00 0.04 0.03 -0.04 3.06 3.09 1rqeA1 PHE 375 HD2 -0.02 0.00 -0.16 -0.04 7.28 7.06 1rqeA1 PHE 375 HE2 -0.16 0.06 -0.10 -0.04 7.38 7.14 1rqeA1 PHE 375 HZ -0.13 0.04 -0.09 -0.04 7.32 7.10 1rqeA1 ALA 376 H 0.11 0.45 -0.38 -0.55 8.40 8.03 1rqeA1 ALA 376 HA -0.10 0.03 0.35 -0.75 4.34 3.86 1rqeA1 ALA 376 HB3 0.02 0.06 0.02 -0.04 1.41 1.47 1rqeA1 ASP 377 H 0.01 0.49 -0.30 -0.55 8.40 8.05 1rqeA1 ASP 377 HA -0.02 0.03 0.32 -0.75 4.63 4.21 1rqeA1 ASP 377 HB2 0.15 0.11 0.15 -0.04 2.71 3.07 1rqeA1 ASP 377 HB3 -0.19 -0.10 -0.07 -0.04 2.70 2.29 1rqeA1 ILE 378 H -0.01 0.39 -0.39 -0.55 8.25 7.69 1rqeA1 ILE 378 HA 0.21 -0.06 0.44 -0.75 4.18 4.01 1rqeA1 ILE 378 HB -0.36 0.14 0.14 -0.04 1.89 1.77 1rqeA1 ILE 378 HG12 -0.20 -0.07 -0.05 -0.04 1.49 1.13 1rqeA1 ILE 378 HG13 -0.14 0.13 -0.04 -0.04 1.21 1.12 1rqeA1 ILE 378 HG23 -0.13 0.01 -0.17 -0.04 0.93 0.59 1rqeA1 ILE 378 HD13 -0.20 -0.02 -0.08 -0.04 0.88 0.53 1rqeA1 MET 379 H -0.40 0.48 -0.03 -0.55 8.47 7.97 1rqeA1 MET 379 HA -0.20 0.07 0.42 -0.75 4.52 4.05 1rqeA1 MET 379 HB2 -0.26 0.08 0.10 -0.04 2.15 2.03 1rqeA1 MET 379 HB3 -0.19 -0.06 -0.04 -0.04 2.03 1.70 1rqeA1 MET 379 HG2 -1.34 0.12 0.01 -0.04 2.63 1.37 1rqeA1 MET 379 HG3 -0.44 -0.03 -0.10 -0.04 2.56 1.94 1rqeA1 MET 379 HE3 -0.12 -0.02 -0.18 -0.04 2.10 1.73 1rqeA1 LEU 380 H -0.04 0.49 -0.27 -0.55 8.37 8.00 1rqeA1 LEU 380 HA -0.01 0.09 0.56 -0.75 4.35 4.24 1rqeA1 LEU 380 HB2 0.23 -0.04 -0.02 -0.04 1.64 1.77 1rqeA1 LEU 380 HB3 0.27 -0.02 -0.07 -0.04 1.64 1.78 1rqeA1 LEU 380 HG -0.02 0.08 -0.06 -0.04 1.64 1.60 1rqeA1 LEU 380 HD13 -0.01 -0.03 -0.30 -0.04 0.93 0.55 1rqeA1 LEU 380 HD23 0.01 -0.00 -0.19 -0.04 0.89 0.67 1rqeA1 GLY 381 H -0.01 0.29 -0.47 -0.55 8.43 7.70 1rqeA1 GLY 381 HA2 -0.06 0.19 0.36 -0.51 4.01 3.99 1rqeA1 GLY 381 HA3 -0.15 0.34 0.71 -0.51 4.01 4.40 1rqeA1 TYR 382 H 0.16 0.48 0.02 -0.55 8.29 8.40 1rqeA1 TYR 382 HA -0.22 0.10 0.45 -0.75 4.56 4.14 1rqeA1 TYR 382 HB2 -0.31 0.01 0.08 -0.04 3.06 2.80 1rqeA1 TYR 382 HB3 -0.39 -0.06 0.11 -0.04 2.98 2.61 1rqeA1 TYR 382 HD2 -0.15 -0.01 -0.04 -0.04 7.15 6.91 1rqeA1 TYR 382 HE2 -0.09 0.03 -0.08 -0.04 6.85 6.67 1rqeA1 TYR 383 H 0.04 0.22 -0.39 -0.55 8.29 7.61 1rqeA1 TYR 383 HA -0.18 0.11 0.81 -0.75 4.56 4.54 1rqeA1 TYR 383 HB2 -0.03 0.11 -0.05 -0.04 3.06 3.05 1rqeA1 TYR 383 HB3 0.01 -0.09 0.03 -0.04 2.98 2.90 1rqeA1 TYR 383 HD2 0.00 -0.00 -0.20 -0.04 7.15 6.91 1rqeA1 TYR 383 HE2 -0.02 0.08 -0.02 -0.04 6.85 6.86 1rqeA1 GLY 384 H -0.03 0.36 -0.28 -0.55 8.43 7.93 1rqeA1 GLY 384 HA2 -0.02 0.06 0.22 -0.51 4.01 3.76 1rqeA1 GLY 384 HA3 0.06 0.02 0.86 -0.51 4.01 4.44 1rqeA1 ALA 385 H 0.01 -0.05 0.12 -0.55 8.40 7.93 1rqeA1 ALA 385 HA -0.01 0.16 0.64 -0.75 4.34 4.37 1rqeA1 ALA 385 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 1rqeA1 SER 386 H -0.00 0.11 0.16 -0.55 8.46 8.19 1rqeA1 SER 386 HA 0.04 0.12 0.71 -0.75 4.49 4.61 1rqeA1 SER 386 HB2 0.00 0.13 0.16 -0.04 3.95 4.20 1rqeA1 SER 386 HB3 0.03 0.11 0.18 -0.04 3.93 4.21 1rqeA1 PRO 387 HA -0.01 -0.02 0.45 -0.51 4.44 4.35 1rqeA1 PRO 387 HB2 0.13 0.09 0.07 -0.04 2.28 2.53 1rqeA1 PRO 387 HB3 -0.14 -0.12 0.05 -0.04 2.02 1.77 1rqeA1 PRO 387 HG2 0.29 0.09 0.12 -0.04 2.03 2.48 1rqeA1 PRO 387 HG3 0.16 0.04 0.10 -0.04 2.03 2.29 1rqeA1 PRO 387 HD2 0.12 0.25 -0.10 -0.04 3.68 3.91 1rqeA1 PRO 387 HD3 0.09 0.09 0.21 -0.04 3.65 3.99 1rqeA1 ALA 388 H 0.08 0.58 -0.05 -0.55 8.40 8.46 1rqeA1 ALA 388 HA 0.02 0.13 0.84 -0.75 4.34 4.57 1rqeA1 ALA 388 HB3 0.16 -0.04 -0.07 -0.04 1.41 1.41 1rqeA1 ASP 389 H 0.02 0.06 0.11 -0.55 8.40 8.04 1rqeA1 ASP 389 HA -0.01 0.08 0.54 -0.75 4.63 4.49 1rqeA1 ASP 389 HB2 0.01 -0.05 0.11 -0.04 2.71 2.74 1rqeA1 ASP 389 HB3 -0.01 0.07 0.04 -0.04 2.70 2.77 1rqeA1 ARG 390 H -0.03 0.09 0.16 -0.55 8.46 8.13 1rqeA1 ARG 390 HA -0.05 0.15 0.51 -0.75 4.34 4.19 1rqeA1 ARG 390 HB2 -0.05 -0.05 0.07 -0.04 1.90 1.82 1rqeA1 ARG 390 HB3 -0.07 0.10 0.12 -0.04 1.80 1.90 1rqeA1 ARG 390 HG2 -0.06 -0.03 -0.57 -0.04 1.67 0.98 1rqeA1 ARG 390 HG3 -0.04 -0.05 -0.00 -0.04 1.67 1.53 1rqeA1 ARG 390 HD2 -0.12 -0.11 0.04 -0.04 3.22 2.99 1rqeA1 ARG 390 HD3 -0.08 0.07 -0.03 -0.04 3.22 3.15 1rqeA1 ASP 391 H -0.05 0.42 0.30 -0.55 8.40 8.53 1rqeA1 ASP 391 HA -0.02 0.11 0.46 -0.75 4.63 4.43 1rqeA1 ASP 391 HB2 -0.02 0.10 0.24 -0.04 2.71 3.00 1rqeA1 ASP 391 HB3 -0.03 -0.09 0.29 -0.04 2.70 2.83 1rqeA1 PRO 392 HA -0.03 0.10 0.38 -0.51 4.44 4.39 1rqeA1 PRO 392 HB2 -0.01 -0.02 0.05 -0.04 2.28 2.26 1rqeA1 PRO 392 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1rqeA1 PRO 392 HG2 -0.01 0.00 0.10 -0.04 2.03 2.09 1rqeA1 PRO 392 HG3 -0.01 0.13 0.14 -0.04 2.03 2.24 1rqeA1 PRO 392 HD2 -0.00 -0.01 0.22 -0.04 3.68 3.85 1rqeA1 PRO 392 HD3 -0.01 0.31 0.30 -0.04 3.65 4.21 1rqeA1 LYS 393 H -0.01 0.09 -0.35 -0.55 8.42 7.60 1rqeA1 LYS 393 HA -0.00 0.12 0.50 -0.75 4.32 4.18 1rqeA1 LYS 393 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 1rqeA1 LYS 393 HB3 0.02 0.05 0.01 -0.04 1.79 1.83 1rqeA1 LYS 393 HG2 0.01 0.04 0.00 -0.04 1.46 1.47 1rqeA1 LYS 393 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 1rqeA1 LYS 393 HD2 0.03 -0.00 0.01 -0.04 1.69 1.68 1rqeA1 LYS 393 HD3 0.02 0.03 -0.00 -0.04 1.68 1.69 1rqeA1 LYS 393 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1rqeA1 LYS 393 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1rqeA1 VAL 394 H -0.04 0.12 -0.06 -0.55 8.24 7.72 1rqeA1 VAL 394 HA -0.12 0.05 0.40 -0.75 4.13 3.71 1rqeA1 VAL 394 HB -0.11 0.14 0.11 -0.04 2.12 2.22 1rqeA1 VAL 394 HG13 -0.41 0.00 -0.08 -0.04 0.97 0.44 1rqeA1 VAL 394 HG23 -0.10 -0.02 0.04 -0.04 0.95 0.83 1rqeA1 VAL 395 H -0.06 0.44 -0.34 -0.55 8.24 7.73 1rqeA1 VAL 395 HA -0.08 0.03 0.32 -0.75 4.13 3.65 1rqeA1 VAL 395 HB -0.04 0.03 0.08 -0.04 2.12 2.15 1rqeA1 VAL 395 HG13 -0.04 0.01 -0.18 -0.04 0.97 0.72 1rqeA1 VAL 395 HG23 -0.06 0.08 -0.13 -0.04 0.95 0.80 1rqeA1 LYS 396 H -0.03 0.50 -0.15 -0.55 8.42 8.18 1rqeA1 LYS 396 HA -0.01 0.02 0.37 -0.75 4.32 3.94 1rqeA1 LYS 396 HB2 -0.01 0.11 0.21 -0.04 1.87 2.14 1rqeA1 LYS 396 HB3 -0.01 0.10 0.21 -0.04 1.79 2.06 1rqeA1 LYS 396 HG2 0.00 -0.01 -0.15 -0.04 1.46 1.25 1rqeA1 LYS 396 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 1rqeA1 LYS 396 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1rqeA1 LYS 396 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 1rqeA1 LYS 396 HE2 0.00 0.01 -0.04 -0.04 2.99 2.93 1rqeA1 LYS 396 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1rqeA1 LEU 397 H -0.01 0.52 -0.12 -0.55 8.37 8.21 1rqeA1 LEU 397 HA 0.01 0.01 0.31 -0.75 4.35 3.93 1rqeA1 LEU 397 HB2 -0.02 0.09 0.09 -0.04 1.64 1.77 1rqeA1 LEU 397 HB3 0.04 0.04 -0.04 -0.04 1.64 1.63 1rqeA1 LEU 397 HG 0.01 0.18 0.02 -0.04 1.64 1.81 1rqeA1 LEU 397 HD13 0.08 -0.00 -0.06 -0.04 0.93 0.90 1rqeA1 LEU 397 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.85 1rqeA1 ALA 398 H -0.03 0.50 -0.31 -0.55 8.40 8.02 1rqeA1 ALA 398 HA 0.03 -0.05 0.34 -0.75 4.34 3.90 1rqeA1 ALA 398 HB3 -0.04 0.06 0.10 -0.04 1.41 1.48 1rqeA1 GLU 399 H -0.01 0.57 -0.14 -0.55 8.60 8.47 1rqeA1 GLU 399 HA 0.00 0.03 0.46 -0.75 4.29 4.03 1rqeA1 GLU 399 HB2 -0.00 -0.03 0.12 -0.04 2.09 2.14 1rqeA1 GLU 399 HB3 -0.00 0.16 0.21 -0.04 1.99 2.32 1rqeA1 GLU 399 HG2 0.00 -0.07 -0.19 -0.04 2.34 2.04 1rqeA1 GLU 399 HG3 0.01 0.23 0.10 -0.04 2.34 2.63 1rqeA1 GLU 400 H 0.01 0.52 -0.28 -0.55 8.60 8.30 1rqeA1 GLU 400 HA 0.01 0.05 0.66 -0.75 4.29 4.25 1rqeA1 GLU 400 HB2 0.01 0.09 0.10 -0.04 2.09 2.25 1rqeA1 GLU 400 HB3 0.01 -0.07 0.14 -0.04 1.99 2.03 1rqeA1 GLU 400 HG2 0.00 -0.04 -0.04 -0.04 2.34 2.22 1rqeA1 GLU 400 HG3 0.00 0.23 -0.06 -0.04 2.34 2.48 1rqeA1 GLN 401 H 0.01 0.44 -0.28 -0.55 8.47 8.10 1rqeA1 GLN 401 HA 0.02 0.18 0.98 -0.75 4.36 4.78 1rqeA1 GLN 401 HB2 0.04 0.01 0.05 -0.04 2.15 2.22 1rqeA1 GLN 401 HB3 0.05 -0.08 0.16 -0.04 2.02 2.10 1rqeA1 GLN 401 HG2 0.04 0.01 -0.07 -0.04 2.40 2.34 1rqeA1 GLN 401 HG3 0.04 0.23 -0.16 -0.04 2.39 2.46 1rqeA1 GLN 401 HE21 0.11 -0.14 -0.20 -0.04 6.97 6.70 1rqeA1 GLN 401 HE22 0.07 0.02 0.03 -0.04 7.69 7.76 1rqeA1 SER 402 H 0.00 0.09 -0.03 -0.55 8.46 7.98 1rqeA1 SER 402 HA -0.01 0.18 0.86 -0.75 4.49 4.76 1rqeA1 SER 402 HB2 -0.05 -0.06 0.09 -0.04 3.95 3.89 1rqeA1 SER 402 HB3 -0.01 0.01 -0.10 -0.04 3.93 3.79 1rqeA1 GLY 403 H -0.00 0.24 0.10 -0.55 8.43 8.22 1rqeA1 GLY 403 HA2 -0.00 0.08 0.37 -0.51 4.01 3.95 1rqeA1 GLY 403 HA3 -0.01 0.01 0.41 -0.51 4.01 3.91 1rqeA1 LYS 404 H -0.02 -0.03 -0.47 -0.55 8.42 7.34 1rqeA1 LYS 404 HA -0.01 0.10 0.68 -0.75 4.32 4.33 1rqeA1 LYS 404 HB2 -0.05 -0.05 -0.08 -0.04 1.87 1.65 1rqeA1 LYS 404 HB3 -0.04 0.06 -0.08 -0.04 1.79 1.69 1rqeA1 LYS 404 HG2 -0.15 0.01 -0.04 -0.04 1.46 1.24 1rqeA1 LYS 404 HG3 -0.12 0.09 -0.11 -0.04 1.46 1.29 1rqeA1 LYS 404 HD2 -0.33 -0.04 -0.10 -0.04 1.69 1.19 1rqeA1 LYS 404 HD3 -0.77 0.01 -0.05 -0.04 1.68 0.82 1rqeA1 LYS 404 HE2 -0.26 0.01 -0.02 -0.04 2.99 2.68 1rqeA1 LYS 404 HE3 -0.19 0.01 -0.02 -0.04 2.99 2.75 1rqeA1 LYS 405 H 0.07 0.10 0.13 -0.55 8.42 8.17 1rqeA1 LYS 405 HA 0.03 0.17 0.73 -0.75 4.32 4.49 1rqeA1 LYS 405 HB2 0.03 -0.04 0.08 -0.04 1.87 1.90 1rqeA1 LYS 405 HB3 0.03 0.01 0.01 -0.04 1.79 1.80 1rqeA1 LYS 405 HG2 0.00 0.09 0.05 -0.04 1.46 1.56 1rqeA1 LYS 405 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1rqeA1 LYS 405 HD2 0.00 -0.03 0.00 -0.04 1.69 1.63 1rqeA1 LYS 405 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 1rqeA1 LYS 405 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1rqeA1 LYS 405 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1rqeA1 PRO 406 HA 0.00 0.19 0.56 -0.51 4.44 4.68 1rqeA1 PRO 406 HB2 -0.03 -0.07 0.03 -0.04 2.28 2.16 1rqeA1 PRO 406 HB3 -0.03 0.09 0.08 -0.04 2.02 2.12 1rqeA1 PRO 406 HG2 -0.01 -0.02 0.04 -0.04 2.03 2.00 1rqeA1 PRO 406 HG3 -0.00 0.07 0.03 -0.04 2.03 2.09 1rqeA1 PRO 406 HD2 -0.00 0.03 0.20 -0.04 3.68 3.87 1rqeA1 PRO 406 HD3 0.01 0.21 0.27 -0.04 3.65 4.10 1rqeA1 ILE 407 H -0.18 0.82 0.42 -0.55 8.25 8.76 1rqeA1 ILE 407 HA -0.13 0.10 0.85 -0.75 4.18 4.25 1rqeA1 ILE 407 HB -0.25 -0.18 0.07 -0.04 1.89 1.49 1rqeA1 ILE 407 HG12 -0.90 0.10 -0.08 -0.04 1.49 0.57 1rqeA1 ILE 407 HG13 -0.37 0.05 -0.33 -0.04 1.21 0.51 1rqeA1 ILE 407 HG23 -0.29 0.05 -0.16 -0.04 0.93 0.49 1rqeA1 ILE 407 HD13 -0.67 -0.01 -0.19 -0.04 0.88 -0.02 1rqeA1 THR 408 H -0.11 -0.04 0.18 -0.55 8.28 7.76 1rqeA1 THR 408 HA -0.09 0.27 0.85 -0.75 4.39 4.66 1rqeA1 THR 408 HB -0.05 -0.02 0.10 -0.04 4.32 4.31 1rqeA1 THR 408 HG23 -0.06 0.01 -0.26 -0.04 1.22 0.88 1rqeA1 GLN 409 H -0.11 -0.04 0.11 -0.55 8.47 7.89 1rqeA1 GLN 409 HA -0.05 0.15 0.75 -0.75 4.36 4.46 1rqeA1 GLN 409 HB2 -0.05 0.02 0.04 -0.04 2.15 2.11 1rqeA1 GLN 409 HB3 -0.08 0.03 0.02 -0.04 2.02 1.96 1rqeA1 GLN 409 HG2 -0.04 0.04 0.01 -0.04 2.40 2.37 1rqeA1 GLN 409 HG3 -0.05 0.05 0.00 -0.04 2.39 2.35 1rqeA1 GLN 409 HE21 -0.02 0.02 0.04 -0.04 6.97 6.96 1rqeA1 GLN 409 HE22 -0.03 0.02 0.01 -0.04 7.69 7.66 1rqeA1 ARG 410 H -0.04 0.11 0.12 -0.55 8.46 8.10 1rqeA1 ARG 410 HA -0.02 0.08 0.37 -0.75 4.34 4.02 1rqeA1 ARG 410 HB2 -0.01 0.05 0.14 -0.04 1.90 2.03 1rqeA1 ARG 410 HB3 -0.02 -0.02 0.14 -0.04 1.80 1.85 1rqeA1 ARG 410 HG2 0.02 -0.26 -0.13 -0.04 1.67 1.26 1rqeA1 ARG 410 HG3 0.01 -0.01 -0.13 -0.04 1.67 1.50 1rqeA1 ARG 410 HD2 0.00 0.06 -0.04 -0.04 3.22 3.20 1rqeA1 ARG 410 HD3 -0.00 0.06 0.01 -0.04 3.22 3.24 1rqeA1 PRO 411 HA -0.15 0.12 0.36 -0.51 4.44 4.27 1rqeA1 PRO 411 HB2 -0.21 -0.07 -0.02 -0.04 2.28 1.94 1rqeA1 PRO 411 HB3 -0.26 0.11 0.12 -0.04 2.02 1.95 1rqeA1 PRO 411 HG2 -0.17 -0.00 -0.41 -0.04 2.03 1.41 1rqeA1 PRO 411 HG3 -0.20 0.30 0.04 -0.04 2.03 2.13 1rqeA1 PRO 411 HD2 0.08 -0.03 0.09 -0.04 3.68 3.77 1rqeA1 PRO 411 HD3 -0.03 0.11 0.13 -0.04 3.65 3.82 1rqeA1 ALA 412 H 0.03 0.04 -0.46 -0.55 8.40 7.46 1rqeA1 ALA 412 HA -0.00 0.13 0.44 -0.75 4.34 4.16 1rqeA1 ALA 412 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 1rqeA1 ASP 413 H -0.04 0.57 -0.26 -0.55 8.40 8.12 1rqeA1 ASP 413 HA -0.04 0.02 0.41 -0.75 4.63 4.27 1rqeA1 ASP 413 HB2 -0.05 0.22 0.05 -0.04 2.71 2.89 1rqeA1 ASP 413 HB3 -0.04 0.01 -0.03 -0.04 2.70 2.61 1rqeA1 LEU 414 H -0.04 0.25 -0.45 -0.55 8.37 7.58 1rqeA1 LEU 414 HA -0.02 0.13 0.61 -0.75 4.35 4.31 1rqeA1 LEU 414 HB2 -0.02 0.09 -0.01 -0.04 1.64 1.65 1rqeA1 LEU 414 HB3 -0.01 -0.02 0.07 -0.04 1.64 1.63 1rqeA1 LEU 414 HG -0.07 -0.02 -0.06 -0.04 1.64 1.44 1rqeA1 LEU 414 HD13 -0.06 0.00 -0.03 -0.04 0.93 0.81 1rqeA1 LEU 414 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.66 1rqeA1 LEU 415 H -0.02 0.14 -0.31 -0.55 8.37 7.64 1rqeA1 LEU 415 HA -0.01 0.14 0.54 -0.75 4.35 4.26 1rqeA1 LEU 415 HB2 -0.00 -0.04 0.05 -0.04 1.64 1.61 1rqeA1 LEU 415 HB3 0.00 -0.02 -0.04 -0.04 1.64 1.54 1rqeA1 LEU 415 HG -0.03 0.10 0.03 -0.04 1.64 1.70 1rqeA1 LEU 415 HD13 -0.03 -0.02 -0.35 -0.04 0.93 0.49 1rqeA1 LEU 415 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.72 1rqeA1 PRO 416 HA 0.02 0.13 0.58 -0.51 4.44 4.66 1rqeA1 PRO 416 HB2 0.02 0.06 0.08 -0.04 2.28 2.40 1rqeA1 PRO 416 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 1rqeA1 PRO 416 HG2 0.03 -0.02 0.00 -0.04 2.03 2.00 1rqeA1 PRO 416 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1rqeA1 PRO 416 HD2 0.00 0.01 0.23 -0.04 3.68 3.88 1rqeA1 PRO 416 HD3 0.00 0.32 0.27 -0.04 3.65 4.20 1rqeA1 PRO 417 HA 0.08 -0.12 0.47 -0.51 4.44 4.36 1rqeA1 PRO 417 HB2 0.07 0.04 0.06 -0.04 2.28 2.40 1rqeA1 PRO 417 HB3 0.08 -0.05 0.12 -0.04 2.02 2.12 1rqeA1 PRO 417 HG2 0.03 0.08 0.10 -0.04 2.03 2.20 1rqeA1 PRO 417 HG3 0.03 0.03 0.11 -0.04 2.03 2.17 1rqeA1 PRO 417 HD2 0.03 0.13 0.22 -0.04 3.68 4.02 1rqeA1 PRO 417 HD3 0.02 0.21 0.25 -0.04 3.65 4.09 1rqeA1 GLU 418 H 0.16 -0.12 0.25 -0.55 8.60 8.35 1rqeA1 GLU 418 HA 0.09 0.24 0.86 -0.75 4.29 4.73 1rqeA1 GLU 418 HB2 0.12 -0.01 0.08 -0.04 2.09 2.23 1rqeA1 GLU 418 HB3 0.09 0.22 -0.08 -0.04 1.99 2.18 1rqeA1 GLU 418 HG2 0.14 0.05 0.06 -0.04 2.34 2.55 1rqeA1 GLU 418 HG3 0.21 -0.09 -0.01 -0.04 2.34 2.42 1rqeA1 TRP 419 H 0.33 -0.01 0.15 -0.55 7.97 7.89 1rqeA1 TRP 419 HA 0.08 0.11 0.33 -0.75 4.62 4.38 1rqeA1 TRP 419 HB2 0.06 -0.01 0.07 -0.04 3.23 3.31 1rqeA1 TRP 419 HB3 0.04 -0.02 0.11 -0.04 3.23 3.33 1rqeA1 TRP 419 HD1 0.04 0.02 -0.16 -0.04 7.22 7.08 1rqeA1 TRP 419 HE1 0.04 0.06 -0.06 -0.04 10.20 10.20 1rqeA1 TRP 419 HE3 0.07 -0.06 -0.05 -0.04 7.59 7.52 1rqeA1 TRP 419 HZ2 0.05 -0.00 -0.00 -0.04 7.44 7.44 1rqeA1 TRP 419 HZ3 0.10 0.02 -0.10 -0.04 7.13 7.12 1rqeA1 TRP 419 HH2 0.07 0.00 -0.02 -0.04 7.19 7.20 1rqeA1 GLU 420 H 0.24 0.10 -0.14 -0.55 8.60 8.25 1rqeA1 GLU 420 HA 0.00 0.08 0.34 -0.75 4.29 3.95 1rqeA1 GLU 420 HB2 0.12 -0.05 0.05 -0.04 2.09 2.18 1rqeA1 GLU 420 HB3 0.05 0.09 -0.09 -0.04 1.99 1.99 1rqeA1 GLU 420 HG2 0.07 0.05 -0.01 -0.04 2.34 2.41 1rqeA1 GLU 420 HG3 0.04 0.04 -0.00 -0.04 2.34 2.38 1rqeA1 LYS 421 H 0.04 0.05 -0.40 -0.55 8.42 7.55 1rqeA1 LYS 421 HA -0.01 0.06 0.40 -0.75 4.32 4.01 1rqeA1 LYS 421 HB2 0.03 -0.00 0.07 -0.04 1.87 1.93 1rqeA1 LYS 421 HB3 0.04 0.09 0.17 -0.04 1.79 2.05 1rqeA1 LYS 421 HG2 0.05 0.01 -0.32 -0.04 1.46 1.16 1rqeA1 LYS 421 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.43 1rqeA1 LYS 421 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 1rqeA1 LYS 421 HD3 0.05 -0.01 0.02 -0.04 1.68 1.71 1rqeA1 LYS 421 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1rqeA1 LYS 421 HE3 0.07 -0.00 -0.06 -0.04 2.99 2.96 1rqeA1 GLN 422 H -0.03 0.65 0.02 -0.55 8.47 8.57 1rqeA1 GLN 422 HA 0.12 0.04 0.36 -0.75 4.36 4.13 1rqeA1 GLN 422 HB2 -0.24 0.01 0.11 -0.04 2.15 1.99 1rqeA1 GLN 422 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.97 1rqeA1 GLN 422 HG2 0.07 0.09 0.04 -0.04 2.40 2.57 1rqeA1 GLN 422 HG3 0.10 -0.11 -0.08 -0.04 2.39 2.26 1rqeA1 GLN 422 HE21 0.06 0.08 0.01 -0.04 6.97 7.08 1rqeA1 GLN 422 HE22 0.11 -0.04 -0.00 -0.04 7.69 7.72 1rqeA1 SER 423 H -0.43 0.77 -0.11 -0.55 8.46 8.14 1rqeA1 SER 423 HA -0.40 -0.05 0.36 -0.75 4.49 3.65 1rqeA1 SER 423 HB2 -0.26 0.11 0.14 -0.04 3.95 3.90 1rqeA1 SER 423 HB3 -0.21 -0.01 -0.04 -0.04 3.93 3.63 1rqeA1 LYS 424 H -0.16 0.56 -0.05 -0.55 8.42 8.21 1rqeA1 LYS 424 HA -0.16 0.00 0.36 -0.75 4.32 3.77 1rqeA1 LYS 424 HB2 -0.08 0.07 0.16 -0.04 1.87 1.98 1rqeA1 LYS 424 HB3 -0.08 0.06 0.08 -0.04 1.79 1.80 1rqeA1 LYS 424 HG2 -0.09 0.00 -0.01 -0.04 1.46 1.32 1rqeA1 LYS 424 HG3 -0.06 -0.03 0.03 -0.04 1.46 1.35 1rqeA1 LYS 424 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.57 1rqeA1 LYS 424 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.56 1rqeA1 LYS 424 HE2 -0.05 0.04 -0.08 -0.04 2.99 2.86 1rqeA1 LYS 424 HE3 -0.06 0.01 -0.11 -0.04 2.99 2.79 1rqeA1 GLU 425 H -0.15 0.48 -0.21 -0.55 8.60 8.17 1rqeA1 GLU 425 HA -0.19 0.04 0.42 -0.75 4.29 3.81 1rqeA1 GLU 425 HB2 -0.06 0.08 0.11 -0.04 2.09 2.19 1rqeA1 GLU 425 HB3 -0.18 -0.03 -0.01 -0.04 1.99 1.73 1rqeA1 GLU 425 HG2 -0.02 -0.03 0.00 -0.04 2.34 2.25 1rqeA1 GLU 425 HG3 -0.02 0.13 0.05 -0.04 2.34 2.46 1rqeA1 ALA 426 H -0.45 0.57 -0.09 -0.55 8.40 7.88 1rqeA1 ALA 426 HA -0.70 0.04 0.46 -0.75 4.34 3.38 1rqeA1 ALA 426 HB3 -0.25 -0.01 0.06 -0.04 1.41 1.17 1rqeA1 ALA 427 H -0.62 0.48 -0.25 -0.55 8.40 7.46 1rqeA1 ALA 427 HA -1.29 -0.01 0.40 -0.75 4.34 2.68 1rqeA1 ALA 427 HB3 -0.33 0.02 0.08 -0.04 1.41 1.13 1rqeA1 THR 428 H -0.33 0.31 -0.63 -0.55 8.28 7.08 1rqeA1 THR 428 HA -0.12 0.11 0.68 -0.75 4.39 4.32 1rqeA1 THR 428 HB -0.08 -0.08 0.11 -0.04 4.32 4.23 1rqeA1 THR 428 HG23 -0.13 0.04 0.01 -0.04 1.22 1.09 1rqeA1 LEU 429 H -0.19 0.35 -0.22 -0.55 8.37 7.77 1rqeA1 LEU 429 HA 0.01 0.07 0.70 -0.75 4.35 4.39 1rqeA1 LEU 429 HB2 0.21 0.02 0.07 -0.04 1.64 1.90 1rqeA1 LEU 429 HB3 0.23 0.05 -0.01 -0.04 1.64 1.87 1rqeA1 LEU 429 HG -0.16 0.11 0.07 -0.04 1.64 1.62 1rqeA1 LEU 429 HD13 0.22 -0.02 -0.09 -0.04 0.93 1.00 1rqeA1 LEU 429 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.83 1rqeA1 LYS 430 H 0.04 0.12 0.16 -0.55 8.42 8.19 1rqeA1 LYS 430 HA 0.02 0.04 0.44 -0.75 4.32 4.06 1rqeA1 LYS 430 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 1rqeA1 LYS 430 HB3 0.02 -0.00 0.16 -0.04 1.79 1.93 1rqeA1 LYS 430 HG2 -0.01 0.08 -0.23 -0.04 1.46 1.26 1rqeA1 LYS 430 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 1rqeA1 LYS 430 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 1rqeA1 LYS 430 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.63 1rqeA1 LYS 430 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 1rqeA1 LYS 430 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 1rqeA1 GLY 431 H -0.00 0.14 0.15 -0.55 8.43 8.17 1rqeA1 GLY 431 HA2 -0.05 -0.02 0.33 -0.51 4.01 3.75 1rqeA1 GLY 431 HA3 0.01 0.37 0.62 -0.51 4.01 4.50 1rqeA1 PHE 432 H 0.02 0.42 -0.33 -0.55 8.34 7.90 1rqeA1 PHE 432 HA -1.01 -0.10 0.36 -0.75 4.62 3.12 1rqeA1 PHE 432 HB2 -0.27 0.13 0.09 -0.04 3.15 3.07 1rqeA1 PHE 432 HB3 -0.19 0.12 0.11 -0.04 3.06 3.06 1rqeA1 PHE 432 HD2 -0.23 0.09 -0.14 -0.04 7.28 6.96 1rqeA1 PHE 432 HE2 -0.06 0.01 -0.16 -0.04 7.38 7.12 1rqeA1 PHE 432 HZ -0.08 0.06 -0.19 -0.04 7.32 7.06 1rqeA1 ASN 433 H -0.93 -0.00 0.18 -0.55 8.53 7.22 1rqeA1 ASN 433 HA -0.31 0.36 0.98 -0.75 4.76 5.04 1rqeA1 ASN 433 HB2 -0.22 0.01 0.20 -0.04 2.88 2.83 1rqeA1 ASN 433 HB3 -0.26 0.16 0.08 -0.04 2.79 2.73 1rqeA1 ASN 433 HD21 -0.10 -0.10 -0.01 -0.04 7.03 6.77 1rqeA1 ASN 433 HD22 -0.14 0.13 0.02 -0.04 7.74 7.71 1rqeA1 GLY 434 H -2.25 0.11 -0.19 -0.55 8.43 5.56 1rqeA1 GLY 434 HA2 0.03 0.06 0.27 -0.51 4.01 3.85 1rqeA1 GLY 434 HA3 -0.16 0.21 0.51 -0.51 4.01 4.06 1rqeA1 THR 435 H -0.42 0.06 -0.45 -0.55 8.28 6.92 1rqeA1 THR 435 HA -0.08 0.21 0.50 -0.75 4.39 4.27 1rqeA1 THR 435 HB -0.17 -0.07 0.08 -0.04 4.32 4.12 1rqeA1 THR 435 HG23 -0.15 0.09 -0.02 -0.04 1.22 1.10 1rqeA1 ASP 436 H 0.01 0.25 0.17 -0.55 8.40 8.29 1rqeA1 ASP 436 HA 0.38 0.10 0.39 -0.75 4.63 4.75 1rqeA1 ASP 436 HB2 0.02 0.02 0.08 -0.04 2.71 2.79 1rqeA1 ASP 436 HB3 0.44 0.01 0.01 -0.04 2.70 3.12 1rqeA1 GLU 437 H -0.24 0.12 -0.17 -0.55 8.60 7.76 1rqeA1 GLU 437 HA -0.72 0.09 0.29 -0.75 4.29 3.19 1rqeA1 GLU 437 HB2 -0.39 -0.06 0.01 -0.04 2.09 1.61 1rqeA1 GLU 437 HB3 -0.99 0.01 -0.07 -0.04 1.99 0.89 1rqeA1 GLU 437 HG2 -0.86 0.05 -0.01 -0.04 2.34 1.48 1rqeA1 GLU 437 HG3 -2.00 0.04 0.01 -0.04 2.34 0.35 1rqeA1 ASP 438 H -0.08 0.12 -0.42 -0.55 8.40 7.47 1rqeA1 ASP 438 HA 0.46 0.05 0.39 -0.75 4.63 4.78 1rqeA1 ASP 438 HB2 -0.38 0.02 0.08 -0.04 2.71 2.38 1rqeA1 ASP 438 HB3 -0.17 0.08 -0.09 -0.04 2.70 2.49 1rqeA1 VAL 439 H 0.23 0.40 -0.13 -0.55 8.24 8.19 1rqeA1 VAL 439 HA 0.31 0.06 0.35 -0.75 4.13 4.10 1rqeA1 VAL 439 HB -0.03 0.05 0.12 -0.04 2.12 2.22 1rqeA1 VAL 439 HG13 -0.74 0.00 -0.23 -0.04 0.97 -0.04 1rqeA1 VAL 439 HG23 0.10 0.05 -0.05 -0.04 0.95 1.01 1rqeA1 LEU 440 H 0.35 0.78 -0.21 -0.55 8.37 8.74 1rqeA1 LEU 440 HA 0.34 -0.03 0.34 -0.75 4.35 4.25 1rqeA1 LEU 440 HB2 0.58 0.20 0.11 -0.04 1.64 2.48 1rqeA1 LEU 440 HB3 0.65 -0.07 -0.04 -0.04 1.64 2.14 1rqeA1 LEU 440 HG 0.58 0.05 -0.10 -0.04 1.64 2.13 1rqeA1 LEU 440 HD13 0.21 -0.01 -0.21 -0.04 0.93 0.88 1rqeA1 LEU 440 HD23 0.50 -0.03 -0.08 -0.04 0.89 1.24 1rqeA1 THR 441 H 0.59 0.45 -0.17 -0.55 8.28 8.61 1rqeA1 THR 441 HA 0.72 -0.03 0.36 -0.75 4.39 4.69 1rqeA1 THR 441 HB 0.69 0.17 0.19 -0.04 4.32 5.33 1rqeA1 THR 441 HG23 0.32 -0.01 -0.13 -0.04 1.22 1.36 1rqeA1 TYR 442 H 0.53 0.50 -0.26 -0.55 8.29 8.52 1rqeA1 TYR 442 HA 0.15 0.05 0.31 -0.75 4.56 4.32 1rqeA1 TYR 442 HB2 0.34 -0.01 0.05 -0.04 3.06 3.40 1rqeA1 TYR 442 HB3 0.20 0.13 0.14 -0.04 2.98 3.41 1rqeA1 TYR 442 HD2 0.06 -0.00 -0.05 -0.04 7.15 7.11 1rqeA1 TYR 442 HE2 0.02 0.01 -0.03 -0.04 6.85 6.82 1rqeA1 ALA 443 H 0.22 0.52 -0.10 -0.55 8.40 8.49 1rqeA1 ALA 443 HA -0.08 0.04 0.39 -0.75 4.34 3.94 1rqeA1 ALA 443 HB3 0.06 -0.02 0.05 -0.04 1.41 1.45 1rqeA1 LEU 444 H 0.05 0.58 -0.22 -0.55 8.37 8.24 1rqeA1 LEU 444 HA -0.19 0.01 0.61 -0.75 4.35 4.02 1rqeA1 LEU 444 HB2 -0.01 0.10 0.06 -0.04 1.64 1.75 1rqeA1 LEU 444 HB3 -0.63 -0.04 -0.06 -0.04 1.64 0.87 1rqeA1 LEU 444 HG -0.15 0.07 -0.02 -0.04 1.64 1.51 1rqeA1 LEU 444 HD13 -0.31 -0.03 -0.13 -0.04 0.93 0.42 1rqeA1 LEU 444 HD23 -0.50 -0.03 -0.08 -0.04 0.89 0.24 1rqeA1 PHE 445 H 0.09 0.46 -0.28 -0.55 8.34 8.06 1rqeA1 PHE 445 HA 0.04 0.15 0.84 -0.75 4.62 4.89 1rqeA1 PHE 445 HB2 0.06 0.10 0.17 -0.04 3.15 3.43 1rqeA1 PHE 445 HB3 -0.01 -0.17 0.15 -0.04 3.06 2.99 1rqeA1 PHE 445 HD2 0.10 0.00 -0.03 -0.04 7.28 7.31 1rqeA1 PHE 445 HE2 -0.04 -0.05 -0.05 -0.04 7.38 7.19 1rqeA1 PHE 445 HZ -0.01 0.14 0.09 -0.04 7.32 7.50 1rqeA1 PRO 446 HA -0.42 0.09 0.45 -0.51 4.44 4.06 1rqeA1 PRO 446 HB2 -0.13 -0.04 0.05 -0.04 2.28 2.11 1rqeA1 PRO 446 HB3 -0.26 0.02 0.07 -0.04 2.02 1.81 1rqeA1 PRO 446 HG2 -0.06 -0.01 0.04 -0.04 2.03 1.97 1rqeA1 PRO 446 HG3 -0.27 0.16 0.09 -0.04 2.03 1.96 1rqeA1 PRO 446 HD2 -0.16 -0.00 0.08 -0.04 3.68 3.55 1rqeA1 PRO 446 HD3 0.02 0.21 -0.47 -0.04 3.65 3.37 1rqeA1 GLN 447 H -0.04 0.09 -0.19 -0.55 8.47 7.78 1rqeA1 GLN 447 HA 0.02 0.12 0.44 -0.75 4.36 4.19 1rqeA1 GLN 447 HB2 -0.00 -0.01 -0.01 -0.04 2.15 2.09 1rqeA1 GLN 447 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 1rqeA1 GLN 447 HG2 -0.12 -0.04 0.05 -0.04 2.40 2.25 1rqeA1 GLN 447 HG3 -0.08 0.02 0.02 -0.04 2.39 2.31 1rqeA1 GLN 447 HE21 -0.04 0.02 -0.03 -0.04 6.97 6.88 1rqeA1 GLN 447 HE22 -0.10 -0.00 -0.01 -0.04 7.69 7.53 1rqeA1 VAL 448 H 0.09 0.17 -0.26 -0.55 8.24 7.70 1rqeA1 VAL 448 HA 0.02 0.21 0.91 -0.75 4.13 4.51 1rqeA1 VAL 448 HB -0.01 0.01 0.02 -0.04 2.12 2.10 1rqeA1 VAL 448 HG13 -0.11 -0.01 -0.14 -0.04 0.97 0.67 1rqeA1 VAL 448 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.80 1rqeA1 ALA 449 H 0.08 0.66 0.11 -0.55 8.40 8.71 1rqeA1 ALA 449 HA -0.22 -0.08 0.26 -0.75 4.34 3.55 1rqeA1 ALA 449 HB3 0.02 0.04 -0.04 -0.04 1.41 1.39 1rqeA1 PRO 450 HA 0.13 0.04 0.42 -0.51 4.44 4.52 1rqeA1 PRO 450 HB2 0.07 0.01 0.04 -0.04 2.28 2.37 1rqeA1 PRO 450 HB3 0.09 -0.00 0.06 -0.04 2.02 2.12 1rqeA1 PRO 450 HG2 0.12 0.07 0.04 -0.04 2.03 2.22 1rqeA1 PRO 450 HG3 0.18 -0.01 0.03 -0.04 2.03 2.19 1rqeA1 PRO 450 HD2 0.07 0.09 -0.64 -0.04 3.68 3.16 1rqeA1 PRO 450 HD3 0.15 0.21 -0.03 -0.04 3.65 3.94 1rqeA1 VAL 451 H 0.07 0.27 -0.07 -0.55 8.24 7.95 1rqeA1 VAL 451 HA 0.10 0.02 0.40 -0.75 4.13 3.89 1rqeA1 VAL 451 HB 0.10 0.09 0.17 -0.04 2.12 2.44 1rqeA1 VAL 451 HG13 0.23 -0.01 -0.06 -0.04 0.97 1.09 1rqeA1 VAL 451 HG23 0.08 0.00 0.10 -0.04 0.95 1.09 1rqeA1 PHE 452 H 0.15 0.53 -0.14 -0.55 8.34 8.33 1rqeA1 PHE 452 HA 0.08 0.06 0.37 -0.75 4.62 4.37 1rqeA1 PHE 452 HB2 -0.06 0.11 0.01 -0.04 3.15 3.17 1rqeA1 PHE 452 HB3 -0.19 0.01 0.03 -0.04 3.06 2.86 1rqeA1 PHE 452 HD2 -0.01 0.03 -0.06 -0.04 7.28 7.19 1rqeA1 PHE 452 HE2 0.14 -0.03 -0.40 -0.04 7.38 7.05 1rqeA1 PHE 452 HZ 0.08 -0.15 -0.39 -0.04 7.32 6.82 1rqeA1 PHE 453 H -0.05 0.72 -0.07 -0.55 8.34 8.38 1rqeA1 PHE 453 HA -0.31 -0.10 0.29 -0.75 4.62 3.76 1rqeA1 PHE 453 HB2 0.06 0.19 0.12 -0.04 3.15 3.47 1rqeA1 PHE 453 HB3 0.01 -0.06 -0.13 -0.04 3.06 2.85 1rqeA1 PHE 453 HD2 0.02 0.01 -0.13 -0.04 7.28 7.14 1rqeA1 PHE 453 HE2 0.34 -0.05 -0.05 -0.04 7.38 7.58 1rqeA1 PHE 453 HZ 0.37 0.09 0.03 -0.04 7.32 7.77 1rqeA1 GLU 454 H 0.05 0.38 -0.38 -0.55 8.60 8.10 1rqeA1 GLU 454 HA -0.05 0.03 0.43 -0.75 4.29 3.94 1rqeA1 GLU 454 HB2 -0.05 0.03 0.11 -0.04 2.09 2.14 1rqeA1 GLU 454 HB3 -0.22 0.12 0.15 -0.04 1.99 2.00 1rqeA1 GLU 454 HG2 -0.42 -0.00 -0.12 -0.04 2.34 1.75 1rqeA1 GLU 454 HG3 -0.13 -0.06 0.06 -0.04 2.34 2.17 1rqeA1 HIS 455 H -0.00 0.44 -0.08 -0.55 8.41 8.23 1rqeA1 HIS 455 HA 0.02 0.14 0.88 -0.75 4.63 4.90 1rqeA1 HIS 455 HB2 0.07 0.08 0.08 -0.04 3.26 3.45 1rqeA1 HIS 455 HB3 0.07 -0.04 0.06 -0.04 3.20 3.25 1rqeA1 HIS 455 HD2 0.07 0.09 0.00 -0.04 6.97 7.09 1rqeA1 HIS 455 HE1 0.05 -0.04 -0.02 -0.04 7.75 7.69 1rqeA1 ARG 456 H -0.20 0.63 0.01 -0.55 8.46 8.35 1rqeA1 ARG 456 HA -0.11 0.08 0.27 -0.75 4.34 3.82 1rqeA1 ARG 456 HB2 -1.02 0.00 -0.03 -0.04 1.90 0.82 1rqeA1 ARG 456 HB3 -0.27 0.09 0.04 -0.04 1.80 1.61 1rqeA1 ARG 456 HG2 -0.09 0.02 -0.34 -0.04 1.67 1.23 1rqeA1 ARG 456 HG3 -0.06 -0.04 -0.04 -0.04 1.67 1.49 1rqeA1 ARG 456 HD2 0.01 -0.07 -0.06 -0.04 3.22 3.06 1rqeA1 ARG 456 HD3 -0.06 -0.10 -0.09 -0.04 3.22 2.94 1rqeA1 ALA 457 H -0.05 0.19 -0.37 -0.55 8.40 7.63 1rqeA1 ALA 457 HA -0.02 -0.00 0.36 -0.75 4.34 3.92 1rqeA1 ALA 457 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 1rqeA1 GLU 458 H 0.04 0.73 -0.33 -0.55 8.60 8.50 1rqeA1 GLU 458 HA 0.08 -0.04 0.49 -0.75 4.29 4.07 1rqeA1 GLU 458 HB2 0.12 0.16 0.07 -0.04 2.09 2.41 1rqeA1 GLU 458 HB3 0.26 -0.08 0.09 -0.04 1.99 2.22 1rqeA1 GLU 458 HG2 0.13 -0.10 0.05 -0.04 2.34 2.39 1rqeA1 GLU 458 HG3 0.14 0.00 0.10 -0.04 2.34 2.55 1rqeA1 GLY 459 H -0.02 0.51 -0.20 -0.55 8.43 8.18 1rqeA1 GLY 459 HA2 -0.02 -0.06 0.39 -0.51 4.01 3.81 1rqeA1 GLY 459 HA3 0.00 0.07 0.63 -0.51 4.01 4.20 1rqeA1 PRO 460 HA -0.17 0.42 0.52 -0.51 4.44 4.71 1rqeA1 PRO 460 HB2 -0.00 -0.04 0.05 -0.04 2.28 2.25 1rqeA1 PRO 460 HB3 -0.00 -0.11 0.13 -0.04 2.02 2.00 1rqeA1 PRO 460 HG2 0.01 -0.01 0.12 -0.04 2.03 2.11 1rqeA1 PRO 460 HG3 -0.00 -0.09 0.11 -0.04 2.03 2.01 1rqeA1 PRO 460 HD2 -0.00 0.06 0.26 -0.04 3.68 3.96 1rqeA1 PRO 460 HD3 0.01 0.03 0.25 -0.04 3.65 3.89 1rqeA1 HIS 461 H -0.06 0.66 0.27 -0.55 8.41 8.73 1rqeA1 HIS 461 HA 0.03 0.14 0.87 -0.75 4.63 4.91 1rqeA1 HIS 461 HB2 0.04 0.04 -0.01 -0.04 3.26 3.29 1rqeA1 HIS 461 HB3 0.03 -0.11 0.16 -0.04 3.20 3.23 1rqeA1 HIS 461 HD2 0.03 0.03 -0.22 -0.04 6.97 6.76 1rqeA1 HIS 461 HE1 0.02 -0.08 -0.06 -0.04 7.75 7.58 1rqeA1 SER 462 H 0.13 0.31 0.21 -0.55 8.46 8.57 1rqeA1 SER 462 HA 0.07 0.14 0.83 -0.75 4.49 4.77 1rqeA1 SER 462 HB2 0.06 -0.02 -0.08 -0.04 3.95 3.86 1rqeA1 SER 462 HB3 0.03 0.05 0.07 -0.04 3.93 4.04 1rqeA1 VAL 463 H 0.02 0.20 0.10 -0.55 8.24 8.01 1rqeA1 VAL 463 HA 0.04 0.21 0.84 -0.75 4.13 4.47 1rqeA1 VAL 463 HB 0.15 -0.01 0.16 -0.04 2.12 2.38 1rqeA1 VAL 463 HG13 0.08 0.01 -0.09 -0.04 0.97 0.92 1rqeA1 VAL 463 HG23 -0.09 -0.01 -0.07 -0.04 0.95 0.74 1rqeA1 ALA 464 H -0.09 -0.05 -0.20 -0.55 8.40 7.52 1rqeA1 ALA 464 HA -0.13 0.14 0.68 -0.75 4.34 4.28 1rqeA1 ALA 464 HB3 -0.80 -0.01 -0.06 -0.04 1.41 0.50 1rqeA1 LEU 465 H -0.14 0.58 0.30 -0.55 8.37 8.57 1rqeA1 LEU 465 HA -0.06 0.02 0.42 -0.75 4.35 3.98 1rqeA1 LEU 465 HB2 -0.06 -0.01 0.12 -0.04 1.64 1.65 1rqeA1 LEU 465 HB3 -0.04 -0.06 0.02 -0.04 1.64 1.51 1rqeA1 LEU 465 HG -0.07 0.05 0.13 -0.04 1.64 1.71 1rqeA1 LEU 465 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.81 1rqeA1 LEU 465 HD23 -0.06 0.00 -0.02 -0.04 0.89 0.77 1rqeA1 THR 466 H -0.04 0.03 0.17 -0.55 8.28 7.90 1rqeA1 THR 466 HA -0.03 0.25 0.69 -0.75 4.39 4.55 1rqeA1 THR 466 HB -0.02 -0.06 0.18 -0.04 4.32 4.38 1rqeA1 THR 466 HG23 -0.02 0.06 0.03 -0.04 1.22 1.25 1rqeA1 ASP 467 H -0.01 0.21 0.16 -0.55 8.40 8.20 1rqeA1 ASP 467 HA -0.01 0.14 0.40 -0.75 4.63 4.41 1rqeA1 ASP 467 HB2 -0.01 -0.04 0.12 -0.04 2.71 2.75 1rqeA1 ASP 467 HB3 -0.01 0.06 0.08 -0.04 2.70 2.79 1rqeA1 ALA 468 H -0.01 0.08 -0.09 -0.55 8.40 7.83 1rqeA1 ALA 468 HA -0.01 0.09 0.34 -0.75 4.34 4.01 1rqeA1 ALA 468 HB3 -0.01 0.02 0.07 -0.04 1.41 1.44 1rqeA1 GLN 469 H -0.02 -0.03 -0.26 -0.55 8.47 7.62 1rqeA1 GLN 469 HA -0.02 0.08 0.30 -0.75 4.36 3.96 1rqeA1 GLN 469 HB2 -0.03 -0.14 0.16 -0.04 2.15 2.10 1rqeA1 GLN 469 HB3 -0.03 0.09 0.02 -0.04 2.02 2.06 1rqeA1 GLN 469 HG2 -0.02 0.09 0.03 -0.04 2.40 2.45 1rqeA1 GLN 469 HG3 -0.02 -0.09 0.06 -0.04 2.39 2.30 1rqeA1 GLN 469 HE21 -0.03 0.08 -0.02 -0.04 6.97 6.96 1rqeA1 GLN 469 HE22 -0.03 0.02 0.00 -0.04 7.69 7.65 1rqeA1 LEU 470 H -0.02 0.43 -0.42 -0.55 8.37 7.82 1rqeA1 LEU 470 HA -0.01 0.05 0.45 -0.75 4.35 4.07 1rqeA1 LEU 470 HB2 -0.01 0.14 0.20 -0.04 1.64 1.92 1rqeA1 LEU 470 HB3 -0.00 -0.04 -0.04 -0.04 1.64 1.52 1rqeA1 LEU 470 HG -0.02 0.03 -0.12 -0.04 1.64 1.48 1rqeA1 LEU 470 HD13 0.00 -0.03 -0.11 -0.04 0.93 0.75 1rqeA1 LEU 470 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.75 1rqeA1 LYS 471 H -0.01 0.48 0.04 -0.55 8.42 8.38 1rqeA1 LYS 471 HA -0.00 -0.01 0.48 -0.75 4.32 4.03 1rqeA1 LYS 471 HB2 -0.01 0.06 0.14 -0.04 1.87 2.02 1rqeA1 LYS 471 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.76 1rqeA1 LYS 471 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.42 1rqeA1 LYS 471 HG3 -0.01 0.05 0.10 -0.04 1.46 1.57 1rqeA1 LYS 471 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.57 1rqeA1 LYS 471 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1rqeA1 LYS 471 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1rqeA1 LYS 471 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1rqeA1 ALA 472 H -0.01 0.60 -0.07 -0.55 8.40 8.37 1rqeA1 ALA 472 HA -0.01 0.01 0.28 -0.75 4.34 3.87 1rqeA1 ALA 472 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.36 1rqeA1 GLU 473 H -0.01 0.11 -1.08 -0.55 8.60 7.07 1rqeA1 GLU 473 HA -0.01 0.06 0.80 -0.75 4.29 4.38 1rqeA1 GLU 473 HB2 -0.02 0.10 0.06 -0.04 2.09 2.19 1rqeA1 GLU 473 HB3 -0.01 0.05 0.16 -0.04 1.99 2.15 1rqeA1 GLU 473 HG2 -0.01 -0.04 -0.11 -0.04 2.34 2.13 1rqeA1 GLU 473 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 1rqeA1 ALA 474 H -0.01 0.37 0.11 -0.55 8.40 8.32 1rqeA1 ALA 474 HA -0.00 0.07 0.36 -0.75 4.34 4.01 1rqeA1 ALA 474 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.46