============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 2 1.040 0.464 59.179 -4.856 -99.200 -91.000 TRP6 2 1.020 1.254 58.448 -6.965 -99.200 -91.000 PHE 6 1.000 1.667 52.264 -6.901 -99.200 -91.000 TRP 10 1.040 4.108 53.227 -0.197 -99.200 -91.000 TRP6 10 1.020 5.240 55.178 -0.890 -99.200 -91.000 TYR 41 0.840 35.618 48.001 22.723 -99.200 -91.000 HIS 54 0.900 17.035 48.986 18.289 -99.200 -91.000 TRP 71 1.040 37.047 37.539 9.631 -99.200 -91.000 TRP6 71 1.020 38.377 39.388 9.003 -99.200 -91.000 TYR 86 0.840 21.747 53.757 25.758 -99.200 -91.000 HIS 103 0.900 37.006 53.917 -10.436 -99.200 -91.000 TYR 110 0.840 28.161 71.554 -9.535 -99.200 -91.000 HIS 120 0.900 12.175 66.014 -18.389 -99.200 -91.000 TRP 122 1.040 5.154 69.254 -13.539 -99.200 -91.000 TRP6 122 1.020 3.664 70.003 -11.861 -99.200 -91.000 TYR 123 0.840 11.851 69.243 -9.922 -99.200 -91.000 PHE 132 1.000 24.110 50.808 2.935 -99.200 -91.000 PHE 133 1.000 19.987 46.130 7.782 -99.200 -91.000 HIS 138 0.900 28.977 33.175 -1.521 -99.200 -91.000 PHE 145 1.000 30.842 42.416 6.668 -99.200 -91.000 PHE 147 1.000 26.669 41.506 16.027 -99.200 -91.000 TRP 149 1.040 22.696 39.423 21.685 -99.200 -91.000 TRP6 149 1.020 22.653 41.497 22.825 -99.200 -91.000 TRP 162 1.040 25.705 42.384 10.551 -99.200 -91.000 TRP6 162 1.020 23.828 43.698 11.087 -99.200 -91.000 PHE 169 1.000 31.862 46.302 3.198 -99.200 -91.000 PHE 176 1.000 20.875 50.374 -2.372 -99.200 -91.000 HIS 181 0.900 23.059 54.078 -11.016 -99.200 -91.000 PHE 187 1.000 11.024 53.778 -14.077 -99.200 -91.000 HIS 191 0.900 8.203 54.198 -17.587 -99.200 -91.000 TYR 199 0.840 25.041 60.476 -3.762 -99.200 -91.000 TYR 229 0.840 16.051 47.500 -4.452 -99.200 -91.000 TYR 245 0.840 17.840 63.809 -5.187 -99.200 -91.000 TYR 248 0.840 23.000 70.740 -4.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r2sA1 THR 24 HA -0.02 -0.04 0.14 -0.75 4.39 3.71 2r2sA1 THR 24 HB -0.10 -0.04 0.12 -0.04 4.32 4.27 2r2sA1 THR 24 HG23 -0.07 0.01 0.03 -0.04 1.22 1.15 2r2sA1 TRP 25 H 0.23 0.20 0.08 -0.55 7.97 7.94 2r2sA1 TRP 25 HA 0.34 0.12 0.43 -0.75 4.62 4.76 2r2sA1 TRP 25 HB2 0.14 -0.04 0.11 -0.04 3.23 3.39 2r2sA1 TRP 25 HB3 0.57 0.04 -0.06 -0.04 3.23 3.73 2r2sA1 TRP 25 HD1 0.08 0.01 0.05 -0.04 7.22 7.32 2r2sA1 TRP 25 HE1 0.08 0.02 -0.02 -0.04 10.20 10.23 2r2sA1 TRP 25 HE3 0.41 0.00 -0.08 -0.04 7.59 7.89 2r2sA1 TRP 25 HZ2 0.07 -0.02 -0.03 -0.04 7.44 7.42 2r2sA1 TRP 25 HZ3 0.09 -0.01 -0.20 -0.04 7.13 6.96 2r2sA1 TRP 25 HH2 0.08 0.16 0.05 -0.04 7.19 7.44 2r2sA1 LEU 26 H 0.15 0.10 -0.03 -0.55 8.37 8.05 2r2sA1 LEU 26 HA -0.06 0.10 0.29 -0.75 4.35 3.93 2r2sA1 LEU 26 HB2 -0.25 -0.03 0.08 -0.04 1.64 1.40 2r2sA1 LEU 26 HB3 -0.08 0.04 -0.08 -0.04 1.64 1.49 2r2sA1 LEU 26 HG -0.93 -0.05 0.02 -0.04 1.64 0.63 2r2sA1 LEU 26 HD13 -0.22 -0.00 -0.04 -0.04 0.93 0.63 2r2sA1 LEU 26 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.80 2r2sA1 SER 27 H 0.09 -0.04 -0.74 -0.55 8.46 7.23 2r2sA1 SER 27 HA 0.05 0.07 0.28 -0.75 4.49 4.13 2r2sA1 SER 27 HB2 -0.01 -0.08 -0.01 -0.04 3.95 3.81 2r2sA1 SER 27 HB3 -0.04 0.24 0.06 -0.04 3.93 4.15 2r2sA1 ASP 28 H -0.10 0.40 -0.01 -0.55 8.40 8.15 2r2sA1 ASP 28 HA -0.24 0.06 0.43 -0.75 4.63 4.13 2r2sA1 ASP 28 HB2 -1.05 0.02 0.01 -0.04 2.71 1.66 2r2sA1 ASP 28 HB3 -0.68 -0.04 0.11 -0.04 2.70 2.05 2r2sA1 PHE 29 H 0.25 0.30 -0.60 -0.55 8.34 7.73 2r2sA1 PHE 29 HA 0.06 0.19 0.87 -0.75 4.62 5.00 2r2sA1 PHE 29 HB2 0.13 0.02 0.06 -0.04 3.15 3.32 2r2sA1 PHE 29 HB3 -0.13 -0.04 0.01 -0.04 3.06 2.86 2r2sA1 PHE 29 HD2 0.25 0.08 -0.07 -0.04 7.28 7.50 2r2sA1 PHE 29 HE2 0.11 -0.02 -0.06 -0.04 7.38 7.37 2r2sA1 PHE 29 HZ 0.08 -0.05 -0.04 -0.04 7.32 7.26 2r2sA1 PRO 30 HA 0.30 0.06 0.44 -0.51 4.44 4.73 2r2sA1 PRO 30 HB2 0.09 -0.01 0.08 -0.04 2.28 2.40 2r2sA1 PRO 30 HB3 0.11 0.05 0.11 -0.04 2.02 2.24 2r2sA1 PRO 30 HG2 0.04 -0.03 0.07 -0.04 2.03 2.07 2r2sA1 PRO 30 HG3 0.08 0.22 0.11 -0.04 2.03 2.41 2r2sA1 PRO 30 HD2 0.06 0.06 0.03 -0.04 3.68 3.79 2r2sA1 PRO 30 HD3 0.01 0.09 -0.79 -0.04 3.65 2.92 2r2sA1 GLN 31 H 0.10 0.12 -0.11 -0.55 8.47 8.04 2r2sA1 GLN 31 HA 0.07 0.18 0.54 -0.75 4.36 4.41 2r2sA1 GLN 31 HB2 0.04 -0.04 -0.05 -0.04 2.15 2.07 2r2sA1 GLN 31 HB3 0.03 0.16 0.13 -0.04 2.02 2.30 2r2sA1 GLN 31 HG2 0.06 -0.08 0.05 -0.04 2.40 2.39 2r2sA1 GLN 31 HG3 0.04 0.03 0.02 -0.04 2.39 2.43 2r2sA1 GLN 31 HE21 0.05 0.00 0.00 -0.04 6.97 6.98 2r2sA1 GLN 31 HE22 0.04 0.08 0.05 -0.04 7.69 7.82 2r2sA1 ALA 32 H -0.00 0.20 -0.70 -0.55 8.40 7.34 2r2sA1 ALA 32 HA -0.16 0.24 0.70 -0.75 4.34 4.37 2r2sA1 ALA 32 HB3 -0.50 0.03 0.04 -0.04 1.41 0.95 2r2sA1 TRP 33 H 0.11 0.36 -0.12 -0.55 7.97 7.77 2r2sA1 TRP 33 HA 0.06 0.18 1.04 -0.75 4.62 5.14 2r2sA1 TRP 33 HB2 0.07 0.00 0.08 -0.04 3.23 3.34 2r2sA1 TRP 33 HB3 0.06 -0.25 0.16 -0.04 3.23 3.16 2r2sA1 TRP 33 HD1 0.14 0.19 0.04 -0.04 7.22 7.54 2r2sA1 TRP 33 HE1 0.31 0.18 -0.16 -0.04 10.20 10.50 2r2sA1 TRP 33 HE3 0.04 0.12 -0.06 -0.04 7.59 7.65 2r2sA1 TRP 33 HZ2 0.31 -0.03 -0.23 -0.04 7.44 7.44 2r2sA1 TRP 33 HZ3 -0.02 0.02 -0.26 -0.04 7.13 6.84 2r2sA1 TRP 33 HH2 -0.06 -0.00 -0.13 -0.04 7.19 6.96 2r2sA1 ALA 34 H 0.28 0.36 0.14 -0.55 8.40 8.63 2r2sA1 ALA 34 HA 0.12 0.27 0.29 -0.75 4.34 4.26 2r2sA1 ALA 34 HB3 0.11 -0.02 -0.07 -0.04 1.41 1.38 2r2sA1 GLU 35 H 0.19 -0.04 -0.07 -0.55 8.60 8.13 2r2sA1 GLU 35 HA 0.07 0.08 0.36 -0.75 4.29 4.04 2r2sA1 GLU 35 HB2 0.06 -0.05 0.08 -0.04 2.09 2.13 2r2sA1 GLU 35 HB3 0.02 0.09 -0.02 -0.04 1.99 2.04 2r2sA1 GLU 35 HG2 -0.02 0.04 0.04 -0.04 2.34 2.36 2r2sA1 GLU 35 HG3 0.02 0.07 0.06 -0.04 2.34 2.45 2r2sA1 THR 36 H 0.21 0.14 -0.40 -0.55 8.28 7.68 2r2sA1 THR 36 HA 0.08 0.18 0.84 -0.75 4.39 4.74 2r2sA1 THR 36 HB 0.10 0.01 0.18 -0.04 4.32 4.57 2r2sA1 THR 36 HG23 0.05 -0.05 -0.24 -0.04 1.22 0.94 2r2sA1 GLY 37 H 0.14 0.10 0.04 -0.55 8.43 8.16 2r2sA1 GLY 37 HA2 0.10 0.09 0.88 -0.51 4.01 4.57 2r2sA1 GLY 37 HA3 0.11 0.08 0.32 -0.51 4.01 4.00 2r2sA1 GLY 38 H 0.09 -0.04 0.01 -0.55 8.43 7.95 2r2sA1 GLY 38 HA2 0.06 -0.08 0.32 -0.51 4.01 3.80 2r2sA1 GLY 38 HA3 0.05 0.15 0.49 -0.51 4.01 4.18 2r2sA1 MET 39 H 0.05 0.02 0.11 -0.55 8.47 8.10 2r2sA1 MET 39 HA 0.08 -0.11 0.31 -0.75 4.52 4.05 2r2sA1 MET 39 HB2 0.05 -0.10 0.15 -0.04 2.15 2.20 2r2sA1 MET 39 HB3 0.04 0.06 0.06 -0.04 2.03 2.16 2r2sA1 MET 39 HG2 0.05 -0.01 0.03 -0.04 2.63 2.66 2r2sA1 MET 39 HG3 0.08 0.37 -0.03 -0.04 2.56 2.94 2r2sA1 MET 39 HE3 0.11 -0.03 0.00 -0.04 2.10 2.14 2r2sA1 GLY 40 H 0.09 -0.05 0.11 -0.55 8.43 8.03 2r2sA1 GLY 40 HA2 0.02 0.24 0.62 -0.51 4.01 4.38 2r2sA1 GLY 40 HA3 0.05 -0.06 0.34 -0.51 4.01 3.84 2r2sA1 LEU 41 H -0.08 0.58 0.20 -0.55 8.37 8.52 2r2sA1 LEU 41 HA 0.02 0.06 0.58 -0.75 4.35 4.26 2r2sA1 LEU 41 HB2 0.02 0.22 -0.15 -0.04 1.64 1.70 2r2sA1 LEU 41 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.57 2r2sA1 LEU 41 HG 0.02 -0.02 -0.02 -0.04 1.64 1.58 2r2sA1 LEU 41 HD13 -0.00 -0.04 -0.13 -0.04 0.93 0.72 2r2sA1 LEU 41 HD23 0.04 0.03 -0.07 -0.04 0.89 0.84 2r2sA1 ALA 42 H -0.04 0.83 0.35 -0.55 8.40 8.99 2r2sA1 ALA 42 HA -0.35 0.25 0.70 -0.75 4.34 4.18 2r2sA1 ALA 42 HB3 -0.10 -0.04 0.09 -0.04 1.41 1.32 2r2sA1 VAL 43 H -0.10 0.48 0.43 -0.55 8.24 8.51 2r2sA1 VAL 43 HA -0.01 0.13 0.50 -0.75 4.13 3.99 2r2sA1 VAL 43 HB -0.01 -0.08 0.03 -0.04 2.12 2.02 2r2sA1 VAL 43 HG13 -0.02 0.05 0.07 -0.04 0.97 1.03 2r2sA1 VAL 43 HG23 -0.04 0.05 0.16 -0.04 0.95 1.09 2r2sA1 ARG 44 H -0.03 0.15 0.00 -0.55 8.46 8.03 2r2sA1 ARG 44 HA 0.01 0.07 0.46 -0.75 4.34 4.11 2r2sA1 ARG 44 HB2 0.02 -0.00 0.04 -0.04 1.90 1.91 2r2sA1 ARG 44 HB3 0.02 -0.03 0.10 -0.04 1.80 1.85 2r2sA1 ARG 44 HG2 -0.00 0.01 0.08 -0.04 1.67 1.71 2r2sA1 ARG 44 HG3 0.02 0.02 0.08 -0.04 1.67 1.75 2r2sA1 ARG 44 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 2r2sA1 ARG 44 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 2r2sA1 GLN 45 H 0.01 0.22 -0.67 -0.55 8.47 7.48 2r2sA1 GLN 45 HA 0.02 0.06 0.79 -0.75 4.36 4.48 2r2sA1 GLN 45 HB2 0.04 0.18 0.09 -0.04 2.15 2.42 2r2sA1 GLN 45 HB3 0.04 0.02 -0.03 -0.04 2.02 2.02 2r2sA1 GLN 45 HG2 0.04 -0.07 -0.11 -0.04 2.40 2.22 2r2sA1 GLN 45 HG3 0.06 -0.04 -0.04 -0.04 2.39 2.33 2r2sA1 GLN 45 HE21 0.02 0.00 -0.05 -0.04 6.97 6.89 2r2sA1 GLN 45 HE22 0.05 -0.03 -0.11 -0.04 7.69 7.56 2r2sA1 ALA 46 H 0.02 0.05 0.14 -0.55 8.40 8.06 2r2sA1 ALA 46 HA 0.03 0.15 0.53 -0.75 4.34 4.29 2r2sA1 ALA 46 HB3 0.00 -0.02 0.07 -0.04 1.41 1.42 2r2sA1 PRO 47 HA 0.09 0.18 0.15 -0.51 4.44 4.35 2r2sA1 PRO 47 HB2 0.24 -0.11 -0.01 -0.04 2.28 2.36 2r2sA1 PRO 47 HB3 0.17 0.08 -0.48 -0.04 2.02 1.75 2r2sA1 PRO 47 HG2 0.13 -0.01 0.04 -0.04 2.03 2.14 2r2sA1 PRO 47 HG3 0.09 0.11 -0.01 -0.04 2.03 2.17 2r2sA1 PRO 47 HD2 0.06 0.01 0.17 -0.04 3.68 3.88 2r2sA1 PRO 47 HD3 0.05 0.24 0.21 -0.04 3.65 4.11 2r2sA1 LEU 48 H 0.09 0.65 0.29 -0.55 8.37 8.86 2r2sA1 LEU 48 HA 0.04 0.09 0.61 -0.75 4.35 4.34 2r2sA1 LEU 48 HB2 0.09 -0.02 0.10 -0.04 1.64 1.77 2r2sA1 LEU 48 HB3 0.08 -0.02 -0.08 -0.04 1.64 1.59 2r2sA1 LEU 48 HG 0.07 0.15 0.04 -0.04 1.64 1.86 2r2sA1 LEU 48 HD13 0.07 -0.02 -0.08 -0.04 0.93 0.86 2r2sA1 LEU 48 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 2r2sA1 ILE 49 H 0.03 0.22 0.20 -0.55 8.25 8.15 2r2sA1 ILE 49 HA 0.09 0.05 0.79 -0.75 4.18 4.36 2r2sA1 ILE 49 HB -0.01 0.01 0.11 -0.04 1.89 1.96 2r2sA1 ILE 49 HG12 -0.07 -0.07 -0.06 -0.04 1.49 1.25 2r2sA1 ILE 49 HG13 -0.09 0.08 -0.24 -0.04 1.21 0.92 2r2sA1 ILE 49 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.73 2r2sA1 ILE 49 HD13 -0.22 0.00 -0.01 -0.04 0.88 0.61 2r2sA1 ILE 50 H 0.02 0.15 0.07 -0.55 8.25 7.93 2r2sA1 ILE 50 HA 0.09 0.23 0.86 -0.75 4.18 4.61 2r2sA1 ILE 50 HB -0.11 -0.01 0.12 -0.04 1.89 1.86 2r2sA1 ILE 50 HG12 0.04 -0.04 -0.13 -0.04 1.49 1.32 2r2sA1 ILE 50 HG13 -0.01 0.02 -0.09 -0.04 1.21 1.08 2r2sA1 ILE 50 HG23 0.13 0.01 -0.13 -0.04 0.93 0.90 2r2sA1 ILE 50 HD13 0.24 0.02 -0.28 -0.04 0.88 0.82 2r2sA1 PRO 51 HA 0.03 -0.01 0.46 -0.51 4.44 4.41 2r2sA1 PRO 51 HB2 0.04 0.01 0.04 -0.04 2.28 2.33 2r2sA1 PRO 51 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 2r2sA1 PRO 51 HG2 0.03 0.03 0.06 -0.04 2.03 2.12 2r2sA1 PRO 51 HG3 0.03 0.01 -0.00 -0.04 2.03 2.02 2r2sA1 PRO 51 HD2 0.07 0.11 0.20 -0.04 3.68 4.02 2r2sA1 PRO 51 HD3 0.06 0.44 0.33 -0.04 3.65 4.43 2r2sA1 LEU 52 H 0.04 0.08 0.20 -0.55 8.37 8.14 2r2sA1 LEU 52 HA 0.05 0.13 0.80 -0.75 4.35 4.58 2r2sA1 LEU 52 HB2 0.07 -0.05 0.10 -0.04 1.64 1.72 2r2sA1 LEU 52 HB3 0.11 0.10 0.19 -0.04 1.64 2.00 2r2sA1 LEU 52 HG 0.02 0.00 0.04 -0.04 1.64 1.66 2r2sA1 LEU 52 HD13 0.22 0.00 -0.00 -0.04 0.93 1.11 2r2sA1 LEU 52 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 2r2sA1 LYS 53 H 0.08 0.44 0.17 -0.55 8.42 8.56 2r2sA1 LYS 53 HA 0.05 0.08 0.58 -0.75 4.32 4.26 2r2sA1 LYS 53 HB2 0.07 0.02 0.05 -0.04 1.87 1.97 2r2sA1 LYS 53 HB3 0.05 -0.10 0.05 -0.04 1.79 1.74 2r2sA1 LYS 53 HG2 0.05 -0.08 -0.13 -0.04 1.46 1.26 2r2sA1 LYS 53 HG3 0.07 0.07 -0.60 -0.04 1.46 0.96 2r2sA1 LYS 53 HD2 0.07 0.14 -0.01 -0.04 1.69 1.85 2r2sA1 LYS 53 HD3 0.05 -0.13 -0.01 -0.04 1.68 1.54 2r2sA1 LYS 53 HE2 0.04 -0.20 0.02 -0.04 2.99 2.81 2r2sA1 LYS 53 HE3 0.06 0.55 -0.03 -0.04 2.99 3.53 2r2sA1 ALA 54 H 0.03 0.13 0.15 -0.55 8.40 8.16 2r2sA1 ALA 54 HA 0.03 0.10 0.31 -0.75 4.34 4.03 2r2sA1 ALA 54 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 2r2sA1 THR 55 H 0.04 -0.01 -0.41 -0.55 8.28 7.35 2r2sA1 THR 55 HA 0.03 0.25 0.83 -0.75 4.39 4.73 2r2sA1 THR 55 HB 0.02 0.01 0.14 -0.04 4.32 4.45 2r2sA1 THR 55 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 2r2sA1 SER 56 H 0.06 0.56 -0.23 -0.55 8.46 8.31 2r2sA1 SER 56 HA 0.08 0.02 0.61 -0.75 4.49 4.44 2r2sA1 SER 56 HB2 0.13 0.03 0.25 -0.04 3.95 4.33 2r2sA1 SER 56 HB3 0.24 0.01 0.05 -0.04 3.93 4.19 2r2sA1 THR 57 H 0.01 0.23 0.27 -0.55 8.28 8.23 2r2sA1 THR 57 HA -0.06 0.16 0.83 -0.75 4.39 4.57 2r2sA1 THR 57 HB -0.04 0.02 0.03 -0.04 4.32 4.29 2r2sA1 THR 57 HG23 -0.12 0.00 -0.10 -0.04 1.22 0.97 2r2sA1 PRO 58 HA -2.71 -0.01 0.30 -0.51 4.44 1.51 2r2sA1 PRO 58 HB2 -0.56 0.01 -0.08 -0.04 2.28 1.62 2r2sA1 PRO 58 HB3 -1.31 0.01 -0.18 -0.04 2.02 0.50 2r2sA1 PRO 58 HG2 -0.33 0.01 0.03 -0.04 2.03 1.71 2r2sA1 PRO 58 HG3 -0.56 0.05 0.04 -0.04 2.03 1.51 2r2sA1 PRO 58 HD2 -0.25 0.08 0.13 -0.04 3.68 3.61 2r2sA1 PRO 58 HD3 -0.16 0.19 0.23 -0.04 3.65 3.87 2r2sA1 VAL 59 H -1.05 0.18 0.13 -0.55 8.24 6.94 2r2sA1 VAL 59 HA -0.19 0.15 0.88 -0.75 4.13 4.22 2r2sA1 VAL 59 HB -0.05 0.11 -0.06 -0.04 2.12 2.08 2r2sA1 VAL 59 HG13 0.26 -0.02 0.02 -0.04 0.97 1.19 2r2sA1 VAL 59 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.85 2r2sA1 SER 60 H -0.08 0.17 0.06 -0.55 8.46 8.06 2r2sA1 SER 60 HA 0.05 0.24 1.03 -0.75 4.49 5.05 2r2sA1 SER 60 HB2 -0.05 0.44 -0.11 -0.04 3.95 4.19 2r2sA1 SER 60 HB3 -0.04 -0.10 0.13 -0.04 3.93 3.88 2r2sA1 ILE 61 H 0.07 0.89 0.20 -0.55 8.25 8.85 2r2sA1 ILE 61 HA 0.04 0.05 0.78 -0.75 4.18 4.30 2r2sA1 ILE 61 HB 0.04 0.06 0.25 -0.04 1.89 2.20 2r2sA1 ILE 61 HG12 0.06 -0.00 0.00 -0.04 1.49 1.51 2r2sA1 ILE 61 HG13 0.06 -0.04 -0.16 -0.04 1.21 1.02 2r2sA1 ILE 61 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 2r2sA1 ILE 61 HD13 0.09 -0.01 0.04 -0.04 0.88 0.95 2r2sA1 LYS 62 H 0.04 0.12 0.11 -0.55 8.42 8.13 2r2sA1 LYS 62 HA 0.02 0.01 0.34 -0.75 4.32 3.94 2r2sA1 LYS 62 HB2 0.04 -0.01 0.12 -0.04 1.87 1.99 2r2sA1 LYS 62 HB3 0.07 0.03 -0.01 -0.04 1.79 1.83 2r2sA1 LYS 62 HG2 0.02 -0.00 0.00 -0.04 1.46 1.44 2r2sA1 LYS 62 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.42 2r2sA1 LYS 62 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 2r2sA1 LYS 62 HD3 0.04 0.28 -0.16 -0.04 1.68 1.81 2r2sA1 LYS 62 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2r2sA1 LYS 62 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 2r2sA1 GLN 63 H 0.02 0.06 0.12 -0.55 8.47 8.13 2r2sA1 GLN 63 HA -0.16 -0.05 0.42 -0.75 4.36 3.82 2r2sA1 GLN 63 HB2 0.06 -0.01 0.18 -0.04 2.15 2.34 2r2sA1 GLN 63 HB3 0.05 -0.05 0.08 -0.04 2.02 2.06 2r2sA1 GLN 63 HG2 0.10 -0.02 0.01 -0.04 2.40 2.45 2r2sA1 GLN 63 HG3 0.08 0.28 -0.25 -0.04 2.39 2.46 2r2sA1 GLN 63 HE21 0.05 0.36 0.29 -0.04 6.97 7.63 2r2sA1 GLN 63 HE22 0.11 0.35 0.17 -0.04 7.69 8.28 2r2sA1 TYR 64 H -0.13 0.02 0.23 -0.55 8.29 7.87 2r2sA1 TYR 64 HA 0.04 0.13 0.58 -0.75 4.56 4.55 2r2sA1 TYR 64 HB2 0.05 0.02 0.12 -0.04 3.06 3.21 2r2sA1 TYR 64 HB3 0.04 0.03 0.14 -0.04 2.98 3.14 2r2sA1 TYR 64 HD2 0.04 0.05 -0.04 -0.04 7.15 7.17 2r2sA1 TYR 64 HE2 0.04 -0.01 -0.00 -0.04 6.85 6.83 2r2sA1 PRO 65 HA 0.06 0.05 0.42 -0.51 4.44 4.46 2r2sA1 PRO 65 HB2 0.03 -0.04 -0.00 -0.04 2.28 2.23 2r2sA1 PRO 65 HB3 0.04 0.04 0.11 -0.04 2.02 2.17 2r2sA1 PRO 65 HG2 0.04 0.00 0.03 -0.04 2.03 2.06 2r2sA1 PRO 65 HG3 0.03 0.03 0.07 -0.04 2.03 2.11 2r2sA1 PRO 65 HD2 0.11 0.07 0.23 -0.04 3.68 4.04 2r2sA1 PRO 65 HD3 0.10 0.15 0.22 -0.04 3.65 4.08 2r2sA1 MET 66 H 0.03 0.17 0.12 -0.55 8.47 8.24 2r2sA1 MET 66 HA 0.03 0.11 0.83 -0.75 4.52 4.74 2r2sA1 MET 66 HB2 0.08 0.19 -0.22 -0.04 2.15 2.15 2r2sA1 MET 66 HB3 0.04 -0.06 0.04 -0.04 2.03 2.01 2r2sA1 MET 66 HG2 -0.01 -0.09 -0.11 -0.04 2.63 2.37 2r2sA1 MET 66 HG3 0.03 0.05 0.05 -0.04 2.56 2.65 2r2sA1 MET 66 HE3 0.13 0.03 -0.03 -0.04 2.10 2.18 2r2sA1 SER 67 H -0.01 0.18 0.12 -0.55 8.46 8.21 2r2sA1 SER 67 HA -0.00 0.09 0.41 -0.75 4.49 4.23 2r2sA1 SER 67 HB2 -0.00 0.01 0.14 -0.04 3.95 4.05 2r2sA1 SER 67 HB3 -0.00 0.13 0.16 -0.04 3.93 4.18 2r2sA1 GLN 68 H -0.01 0.17 0.21 -0.55 8.47 8.30 2r2sA1 GLN 68 HA -0.01 0.14 0.41 -0.75 4.36 4.14 2r2sA1 GLN 68 HB2 -0.00 -0.03 0.18 -0.04 2.15 2.26 2r2sA1 GLN 68 HB3 -0.00 0.05 -0.03 -0.04 2.02 2.00 2r2sA1 GLN 68 HG2 -0.02 0.03 0.08 -0.04 2.40 2.44 2r2sA1 GLN 68 HG3 -0.01 0.04 0.04 -0.04 2.39 2.42 2r2sA1 GLN 68 HE21 -0.05 0.03 -0.01 -0.04 6.97 6.90 2r2sA1 GLN 68 HE22 -0.04 0.03 0.02 -0.04 7.69 7.65 2r2sA1 GLU 69 H -0.02 0.06 -0.21 -0.55 8.60 7.88 2r2sA1 GLU 69 HA 0.01 0.11 0.39 -0.75 4.29 4.04 2r2sA1 GLU 69 HB2 0.03 0.03 0.07 -0.04 2.09 2.17 2r2sA1 GLU 69 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.94 2r2sA1 GLU 69 HG2 0.08 0.04 -0.29 -0.04 2.34 2.13 2r2sA1 GLU 69 HG3 0.11 0.01 -0.01 -0.04 2.34 2.40 2r2sA1 ALA 70 H -0.17 0.07 -0.27 -0.55 8.40 7.50 2r2sA1 ALA 70 HA -0.91 0.04 0.35 -0.75 4.34 3.08 2r2sA1 ALA 70 HB3 -0.27 0.04 0.05 -0.04 1.41 1.19 2r2sA1 ARG 71 H -0.04 0.52 -0.17 -0.55 8.46 8.22 2r2sA1 ARG 71 HA 0.19 0.04 0.32 -0.75 4.34 4.13 2r2sA1 ARG 71 HB2 0.03 0.04 -0.00 -0.04 1.90 1.93 2r2sA1 ARG 71 HB3 0.02 0.03 0.08 -0.04 1.80 1.88 2r2sA1 ARG 71 HG2 0.09 0.02 -0.15 -0.04 1.67 1.58 2r2sA1 ARG 71 HG3 0.14 0.01 -0.02 -0.04 1.67 1.76 2r2sA1 ARG 71 HD2 -0.11 -0.08 -0.03 -0.04 3.22 2.96 2r2sA1 ARG 71 HD3 -0.37 0.11 -0.10 -0.04 3.22 2.81 2r2sA1 LEU 72 H 0.03 0.56 -0.27 -0.55 8.37 8.15 2r2sA1 LEU 72 HA 0.12 0.03 0.48 -0.75 4.35 4.22 2r2sA1 LEU 72 HB2 0.04 0.11 0.21 -0.04 1.64 1.95 2r2sA1 LEU 72 HB3 0.07 -0.05 0.01 -0.04 1.64 1.62 2r2sA1 LEU 72 HG 0.05 -0.03 0.04 -0.04 1.64 1.66 2r2sA1 LEU 72 HD13 0.04 0.01 -0.01 -0.04 0.93 0.94 2r2sA1 LEU 72 HD23 0.02 0.00 -0.10 -0.04 0.89 0.78 2r2sA1 GLY 73 H 0.01 0.43 -0.19 -0.55 8.43 8.13 2r2sA1 GLY 73 HA2 0.17 -0.02 0.43 -0.51 4.01 4.08 2r2sA1 GLY 73 HA3 0.19 -0.06 0.33 -0.51 4.01 3.96 2r2sA1 ILE 74 H 0.10 0.40 -0.23 -0.55 8.25 7.97 2r2sA1 ILE 74 HA 0.14 0.19 0.76 -0.75 4.18 4.51 2r2sA1 ILE 74 HB -0.10 -0.07 0.04 -0.04 1.89 1.71 2r2sA1 ILE 74 HG12 0.09 0.23 0.06 -0.04 1.49 1.84 2r2sA1 ILE 74 HG13 0.06 0.06 -0.11 -0.04 1.21 1.18 2r2sA1 ILE 74 HG23 -0.02 -0.01 -0.32 -0.04 0.93 0.54 2r2sA1 ILE 74 HD13 0.08 -0.03 -0.15 -0.04 0.88 0.74 2r2sA1 LYS 75 H 0.17 0.31 -0.26 -0.55 8.42 8.09 2r2sA1 LYS 75 HA 0.08 -0.02 0.32 -0.75 4.32 3.93 2r2sA1 LYS 75 HB2 0.31 0.10 0.16 -0.04 1.87 2.40 2r2sA1 LYS 75 HB3 0.15 0.15 0.16 -0.04 1.79 2.21 2r2sA1 LYS 75 HG2 0.15 -0.07 -0.28 -0.04 1.46 1.22 2r2sA1 LYS 75 HG3 0.37 -0.01 0.01 -0.04 1.46 1.78 2r2sA1 LYS 75 HD2 0.15 0.00 0.01 -0.04 1.69 1.81 2r2sA1 LYS 75 HD3 0.11 0.03 0.01 -0.04 1.68 1.80 2r2sA1 LYS 75 HE2 0.12 -0.01 -0.03 -0.04 2.99 3.04 2r2sA1 LYS 75 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.00 2r2sA1 PRO 76 HA 0.00 0.00 0.39 -0.51 4.44 4.33 2r2sA1 PRO 76 HB2 -0.16 0.03 0.03 -0.04 2.28 2.15 2r2sA1 PRO 76 HB3 -0.07 -0.01 0.06 -0.04 2.02 1.97 2r2sA1 PRO 76 HG2 0.04 0.05 0.06 -0.04 2.03 2.15 2r2sA1 PRO 76 HG3 0.04 -0.01 0.07 -0.04 2.03 2.09 2r2sA1 PRO 76 HD2 0.16 0.23 -0.37 -0.04 3.68 3.66 2r2sA1 PRO 76 HD3 0.11 0.26 0.09 -0.04 3.65 4.07 2r2sA1 HIS 77 H 0.16 0.26 -0.26 -0.55 8.41 8.03 2r2sA1 HIS 77 HA -0.01 0.01 0.38 -0.75 4.63 4.25 2r2sA1 HIS 77 HB2 -0.06 0.07 0.20 -0.04 3.26 3.44 2r2sA1 HIS 77 HB3 -0.00 -0.03 0.03 -0.04 3.20 3.15 2r2sA1 HIS 77 HD2 0.04 -0.04 0.04 -0.04 6.97 6.97 2r2sA1 HIS 77 HE1 0.05 0.14 0.14 -0.04 7.75 8.03 2r2sA1 ILE 78 H -0.06 0.41 0.01 -0.55 8.25 8.07 2r2sA1 ILE 78 HA -0.23 -0.00 0.32 -0.75 4.18 3.51 2r2sA1 ILE 78 HB -0.40 0.08 0.14 -0.04 1.89 1.68 2r2sA1 ILE 78 HG12 -0.41 0.22 0.02 -0.04 1.49 1.28 2r2sA1 ILE 78 HG13 -1.42 -0.01 -0.07 -0.04 1.21 -0.33 2r2sA1 ILE 78 HG23 -0.76 -0.01 -0.16 -0.04 0.93 -0.04 2r2sA1 ILE 78 HD13 -0.38 -0.02 -0.04 -0.04 0.88 0.40 2r2sA1 GLN 79 H -0.07 0.60 -0.16 -0.55 8.47 8.30 2r2sA1 GLN 79 HA -0.02 -0.03 0.35 -0.75 4.36 3.90 2r2sA1 GLN 79 HB2 0.03 0.04 0.08 -0.04 2.15 2.26 2r2sA1 GLN 79 HB3 -0.01 0.18 0.19 -0.04 2.02 2.34 2r2sA1 GLN 79 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.34 2r2sA1 GLN 79 HG3 0.00 -0.01 -0.17 -0.04 2.39 2.17 2r2sA1 GLN 79 HE21 0.03 -0.01 -0.00 -0.04 6.97 6.94 2r2sA1 GLN 79 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 2r2sA1 ARG 80 H -0.04 0.58 0.03 -0.55 8.46 8.49 2r2sA1 ARG 80 HA -0.02 -0.03 0.42 -0.75 4.34 3.96 2r2sA1 ARG 80 HB2 -0.03 -0.02 0.15 -0.04 1.90 1.96 2r2sA1 ARG 80 HB3 -0.03 0.12 0.15 -0.04 1.80 2.00 2r2sA1 ARG 80 HG2 -0.01 0.00 -0.12 -0.04 1.67 1.51 2r2sA1 ARG 80 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.66 2r2sA1 ARG 80 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 2r2sA1 ARG 80 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 2r2sA1 LEU 81 H -0.07 0.64 -0.26 -0.55 8.37 8.14 2r2sA1 LEU 81 HA -0.09 0.02 0.52 -0.75 4.35 4.05 2r2sA1 LEU 81 HB2 -0.17 0.21 0.16 -0.04 1.64 1.80 2r2sA1 LEU 81 HB3 -0.23 -0.10 -0.06 -0.04 1.64 1.21 2r2sA1 LEU 81 HG -0.00 0.13 -0.08 -0.04 1.64 1.64 2r2sA1 LEU 81 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.75 2r2sA1 LEU 81 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 2r2sA1 LEU 82 H -0.10 0.64 0.05 -0.55 8.37 8.41 2r2sA1 LEU 82 HA -0.11 0.24 0.60 -0.75 4.35 4.32 2r2sA1 LEU 82 HB2 -0.05 0.18 0.24 -0.04 1.64 1.97 2r2sA1 LEU 82 HB3 -0.05 -0.05 0.02 -0.04 1.64 1.52 2r2sA1 LEU 82 HG -0.14 0.04 -0.07 -0.04 1.64 1.42 2r2sA1 LEU 82 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 2r2sA1 LEU 82 HD23 -0.12 0.00 -0.17 -0.04 0.89 0.56 2r2sA1 ASP 83 H -0.04 0.57 -0.01 -0.55 8.40 8.36 2r2sA1 ASP 83 HA -0.02 0.02 0.44 -0.75 4.63 4.31 2r2sA1 ASP 83 HB2 -0.02 0.11 0.11 -0.04 2.71 2.87 2r2sA1 ASP 83 HB3 -0.01 -0.05 0.09 -0.04 2.70 2.68 2r2sA1 GLN 84 H -0.05 0.21 -0.60 -0.55 8.47 7.48 2r2sA1 GLN 84 HA -0.01 0.13 0.75 -0.75 4.36 4.47 2r2sA1 GLN 84 HB2 -0.05 0.04 0.23 -0.04 2.15 2.33 2r2sA1 GLN 84 HB3 -0.03 -0.02 0.16 -0.04 2.02 2.09 2r2sA1 GLN 84 HG2 0.00 -0.02 0.06 -0.04 2.40 2.41 2r2sA1 GLN 84 HG3 -0.01 0.01 -0.04 -0.04 2.39 2.30 2r2sA1 GLN 84 HE21 0.03 -0.07 -0.00 -0.04 6.97 6.89 2r2sA1 GLN 84 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 2r2sA1 GLY 85 H -0.04 0.43 -0.48 -0.55 8.43 7.79 2r2sA1 GLY 85 HA2 -0.04 0.09 0.32 -0.51 4.01 3.87 2r2sA1 GLY 85 HA3 -0.02 0.02 0.40 -0.51 4.01 3.89 2r2sA1 ILE 86 H -0.09 0.41 -0.21 -0.55 8.25 7.82 2r2sA1 ILE 86 HA -0.03 0.12 0.62 -0.75 4.18 4.14 2r2sA1 ILE 86 HB -0.19 -0.03 0.06 -0.04 1.89 1.70 2r2sA1 ILE 86 HG12 -0.06 0.11 -0.09 -0.04 1.49 1.41 2r2sA1 ILE 86 HG13 -0.08 0.06 -0.13 -0.04 1.21 1.02 2r2sA1 ILE 86 HG23 -0.24 -0.04 0.00 -0.04 0.93 0.61 2r2sA1 ILE 86 HD13 -0.21 -0.03 0.01 -0.04 0.88 0.61 2r2sA1 LEU 87 H -0.15 0.33 -0.10 -0.55 8.37 7.90 2r2sA1 LEU 87 HA -0.33 0.35 0.92 -0.75 4.35 4.53 2r2sA1 LEU 87 HB2 -0.28 -0.09 -0.22 -0.04 1.64 1.01 2r2sA1 LEU 87 HB3 -0.32 -0.02 -0.17 -0.04 1.64 1.10 2r2sA1 LEU 87 HG -0.85 -0.06 -0.25 -0.04 1.64 0.44 2r2sA1 LEU 87 HD13 -0.34 -0.01 -0.11 -0.04 0.93 0.42 2r2sA1 LEU 87 HD23 -1.22 0.03 -0.26 -0.04 0.89 -0.59 2r2sA1 VAL 88 H -0.17 0.56 0.21 -0.55 8.24 8.28 2r2sA1 VAL 88 HA -0.09 0.20 0.97 -0.75 4.13 4.45 2r2sA1 VAL 88 HB -0.05 0.02 0.08 -0.04 2.12 2.13 2r2sA1 VAL 88 HG13 -0.05 -0.00 -0.31 -0.04 0.97 0.57 2r2sA1 VAL 88 HG23 -0.05 0.02 -0.21 -0.04 0.95 0.67 2r2sA1 PRO 89 HA -0.09 0.11 0.67 -0.51 4.44 4.62 2r2sA1 PRO 89 HB2 -0.04 0.01 0.06 -0.04 2.28 2.27 2r2sA1 PRO 89 HB3 -0.04 -0.00 0.14 -0.04 2.02 2.09 2r2sA1 PRO 89 HG2 -0.03 0.02 0.08 -0.04 2.03 2.06 2r2sA1 PRO 89 HG3 -0.03 0.01 0.04 -0.04 2.03 2.01 2r2sA1 PRO 89 HD2 -0.04 0.10 0.22 -0.04 3.68 3.92 2r2sA1 PRO 89 HD3 -0.06 0.18 0.23 -0.04 3.65 3.95 2r2sA1 CYS 90 H -0.07 0.60 0.40 -0.55 8.50 8.89 2r2sA1 CYS 90 HA -0.03 0.09 0.42 -0.75 4.58 4.31 2r2sA1 CYS 90 HB2 -0.03 -0.11 0.06 -0.04 2.97 2.85 2r2sA1 CYS 90 HB3 -0.05 0.18 -0.34 -0.04 2.97 2.72 2r2sA1 GLN 91 H -0.01 0.23 -0.02 -0.55 8.47 8.12 2r2sA1 GLN 91 HA -0.01 0.07 0.60 -0.75 4.36 4.27 2r2sA1 GLN 91 HB2 -0.01 0.08 -0.06 -0.04 2.15 2.12 2r2sA1 GLN 91 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.97 2r2sA1 GLN 91 HG2 0.00 -0.00 -0.20 -0.04 2.40 2.16 2r2sA1 GLN 91 HG3 -0.00 0.03 -0.05 -0.04 2.39 2.32 2r2sA1 GLN 91 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.87 2r2sA1 GLN 91 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 2r2sA1 SER 92 H 0.03 0.23 0.10 -0.55 8.46 8.27 2r2sA1 SER 92 HA 0.07 0.22 0.97 -0.75 4.49 5.00 2r2sA1 SER 92 HB2 0.09 -0.03 -0.03 -0.04 3.95 3.94 2r2sA1 SER 92 HB3 0.11 0.06 0.03 -0.04 3.93 4.09 2r2sA1 PRO 93 HA -0.05 0.08 0.46 -0.51 4.44 4.41 2r2sA1 PRO 93 HB2 -0.31 -0.00 -0.09 -0.04 2.28 1.84 2r2sA1 PRO 93 HB3 -0.12 0.01 0.06 -0.04 2.02 1.92 2r2sA1 PRO 93 HG2 -0.02 0.04 0.05 -0.04 2.03 2.06 2r2sA1 PRO 93 HG3 -0.01 0.04 0.03 -0.04 2.03 2.04 2r2sA1 PRO 93 HD2 0.24 0.10 0.17 -0.04 3.68 4.15 2r2sA1 PRO 93 HD3 0.10 0.17 0.28 -0.04 3.65 4.15 2r2sA1 TRP 94 H 0.26 0.01 -0.24 -0.55 7.97 7.45 2r2sA1 TRP 94 HA -0.01 0.11 0.50 -0.75 4.62 4.48 2r2sA1 TRP 94 HB2 -0.03 0.15 -0.02 -0.04 3.23 3.29 2r2sA1 TRP 94 HB3 -0.02 0.10 0.07 -0.04 3.23 3.34 2r2sA1 TRP 94 HD1 -0.06 -0.03 -0.11 -0.04 7.22 6.98 2r2sA1 TRP 94 HE1 -0.06 0.02 -0.05 -0.04 10.20 10.07 2r2sA1 TRP 94 HE3 -0.01 0.14 0.13 -0.04 7.59 7.80 2r2sA1 TRP 94 HZ2 -0.04 0.05 -0.12 -0.04 7.44 7.29 2r2sA1 TRP 94 HZ3 -0.00 0.02 -0.04 -0.04 7.13 7.06 2r2sA1 TRP 94 HH2 -0.02 0.05 -0.19 -0.04 7.19 6.99 2r2sA1 ASN 95 H 0.31 0.35 0.19 -0.55 8.53 8.84 2r2sA1 ASN 95 HA 0.19 0.21 0.21 -0.75 4.76 4.62 2r2sA1 ASN 95 HB2 0.09 0.31 -0.19 -0.04 2.88 3.06 2r2sA1 ASN 95 HB3 0.08 -0.17 -0.19 -0.04 2.79 2.47 2r2sA1 ASN 95 HD21 0.09 -0.24 -0.08 -0.04 7.03 6.76 2r2sA1 ASN 95 HD22 0.07 0.39 -0.37 -0.04 7.74 7.79 2r2sA1 THR 96 H 0.22 0.47 0.33 -0.55 8.28 8.75 2r2sA1 THR 96 HA 0.08 0.12 0.99 -0.75 4.39 4.83 2r2sA1 THR 96 HB 0.10 0.16 0.13 -0.04 4.32 4.68 2r2sA1 THR 96 HG23 0.17 -0.06 0.02 -0.04 1.22 1.31 2r2sA1 PRO 97 HA -0.10 0.00 0.52 -0.51 4.44 4.35 2r2sA1 PRO 97 HB2 -0.47 0.03 -0.02 -0.04 2.28 1.78 2r2sA1 PRO 97 HB3 -0.97 0.08 0.09 -0.04 2.02 1.18 2r2sA1 PRO 97 HG2 -0.06 -0.05 0.15 -0.04 2.03 2.02 2r2sA1 PRO 97 HG3 -0.23 0.03 0.08 -0.04 2.03 1.88 2r2sA1 PRO 97 HD2 0.01 0.10 0.33 -0.04 3.68 4.07 2r2sA1 PRO 97 HD3 -0.13 0.19 0.11 -0.04 3.65 3.78 2r2sA1 LEU 98 H -0.01 0.16 0.26 -0.55 8.37 8.23 2r2sA1 LEU 98 HA -0.04 0.12 0.86 -0.75 4.35 4.53 2r2sA1 LEU 98 HB2 0.06 0.06 0.04 -0.04 1.64 1.75 2r2sA1 LEU 98 HB3 0.10 -0.01 0.12 -0.04 1.64 1.81 2r2sA1 LEU 98 HG -0.07 -0.05 -0.17 -0.04 1.64 1.31 2r2sA1 LEU 98 HD13 -0.41 0.01 -0.17 -0.04 0.93 0.33 2r2sA1 LEU 98 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.71 2r2sA1 LEU 99 H 0.01 0.99 0.37 -0.55 8.37 9.20 2r2sA1 LEU 99 HA 0.09 0.22 1.02 -0.75 4.35 4.93 2r2sA1 LEU 99 HB2 0.06 -0.01 0.07 -0.04 1.64 1.72 2r2sA1 LEU 99 HB3 0.10 0.02 -0.01 -0.04 1.64 1.70 2r2sA1 LEU 99 HG 0.07 -0.00 -0.09 -0.04 1.64 1.57 2r2sA1 LEU 99 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.89 2r2sA1 LEU 99 HD23 0.23 0.02 -0.18 -0.04 0.89 0.91 2r2sA1 PRO 100 HA 0.08 0.14 0.57 -0.51 4.44 4.72 2r2sA1 PRO 100 HB2 0.03 -0.02 0.12 -0.04 2.28 2.36 2r2sA1 PRO 100 HB3 -0.05 0.03 -0.03 -0.04 2.02 1.93 2r2sA1 PRO 100 HG2 -0.01 -0.05 0.02 -0.04 2.03 1.95 2r2sA1 PRO 100 HG3 0.04 0.06 -0.13 -0.04 2.03 1.96 2r2sA1 PRO 100 HD2 0.08 0.07 0.23 -0.04 3.68 4.03 2r2sA1 PRO 100 HD3 0.08 0.31 0.29 -0.04 3.65 4.29 2r2sA1 VAL 101 H 0.08 0.57 0.34 -0.55 8.24 8.68 2r2sA1 VAL 101 HA 0.10 0.18 0.96 -0.75 4.13 4.61 2r2sA1 VAL 101 HB 0.02 0.05 0.06 -0.04 2.12 2.21 2r2sA1 VAL 101 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.87 2r2sA1 VAL 101 HG23 0.04 -0.00 -0.16 -0.04 0.95 0.79 2r2sA1 LYS 102 H -0.01 0.23 0.18 -0.55 8.42 8.26 2r2sA1 LYS 102 HA -0.10 0.28 0.85 -0.75 4.32 4.60 2r2sA1 LYS 102 HB2 -0.23 -0.02 -0.18 -0.04 1.87 1.40 2r2sA1 LYS 102 HB3 -0.53 0.02 -0.47 -0.04 1.79 0.77 2r2sA1 LYS 102 HG2 -0.08 0.01 -0.16 -0.04 1.46 1.19 2r2sA1 LYS 102 HG3 -0.21 -0.01 -0.06 -0.04 1.46 1.14 2r2sA1 LYS 102 HD2 -0.04 0.01 -0.30 -0.04 1.69 1.32 2r2sA1 LYS 102 HD3 0.04 -0.29 0.02 -0.04 1.68 1.41 2r2sA1 LYS 102 HE2 0.12 -0.02 0.01 -0.04 2.99 3.05 2r2sA1 LYS 102 HE3 0.17 0.06 0.04 -0.04 2.99 3.22 2r2sA1 LYS 103 H -0.09 0.23 0.14 -0.55 8.42 8.15 2r2sA1 LYS 103 HA -0.04 0.19 0.96 -0.75 4.32 4.68 2r2sA1 LYS 103 HB2 -0.04 -0.00 0.10 -0.04 1.87 1.89 2r2sA1 LYS 103 HB3 -0.03 -0.04 -0.02 -0.04 1.79 1.66 2r2sA1 LYS 103 HG2 -0.03 -0.01 -0.25 -0.04 1.46 1.13 2r2sA1 LYS 103 HG3 -0.02 -0.04 -0.06 -0.04 1.46 1.30 2r2sA1 LYS 103 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.58 2r2sA1 LYS 103 HD3 -0.03 0.16 -0.03 -0.04 1.68 1.75 2r2sA1 LYS 103 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.86 2r2sA1 LYS 103 HE3 -0.02 0.01 -0.13 -0.04 2.99 2.81 2r2sA1 PRO 104 HA -0.03 0.11 0.34 -0.51 4.44 4.35 2r2sA1 PRO 104 HB2 -0.06 -0.21 0.12 -0.04 2.28 2.08 2r2sA1 PRO 104 HB3 -0.03 0.02 0.16 -0.04 2.02 2.13 2r2sA1 PRO 104 HG2 -0.05 0.03 -0.01 -0.04 2.03 1.97 2r2sA1 PRO 104 HG3 -0.03 0.06 0.05 -0.04 2.03 2.07 2r2sA1 PRO 104 HD2 -0.10 0.38 0.11 -0.04 3.68 4.02 2r2sA1 PRO 104 HD3 -0.05 0.12 0.21 -0.04 3.65 3.89 2r2sA1 GLY 105 H -0.03 0.06 0.12 -0.55 8.43 8.03 2r2sA1 GLY 105 HA2 -0.02 0.12 0.42 -0.51 4.01 4.02 2r2sA1 GLY 105 HA3 -0.02 -0.04 0.34 -0.51 4.01 3.78 2r2sA1 THR 106 H -0.07 -0.40 -0.07 -0.55 8.28 7.19 2r2sA1 THR 106 HA -0.10 0.18 0.10 -0.75 4.39 3.81 2r2sA1 THR 106 HB -0.01 0.26 0.03 -0.04 4.32 4.56 2r2sA1 THR 106 HG23 0.00 -0.05 -0.29 -0.04 1.22 0.84 2r2sA1 ASN 107 H -0.11 -0.30 0.06 -0.55 8.53 7.64 2r2sA1 ASN 107 HA -0.25 0.14 0.45 -0.75 4.76 4.36 2r2sA1 ASN 107 HB2 -0.04 -0.04 0.10 -0.04 2.88 2.86 2r2sA1 ASN 107 HB3 -0.06 0.04 0.05 -0.04 2.79 2.78 2r2sA1 ASN 107 HD21 0.04 0.06 0.06 -0.04 7.03 7.14 2r2sA1 ASN 107 HD22 -0.00 0.04 0.05 -0.04 7.74 7.79 2r2sA1 ASP 108 H -0.07 0.06 0.10 -0.55 8.40 7.95 2r2sA1 ASP 108 HA 0.03 0.01 0.43 -0.75 4.63 4.35 2r2sA1 ASP 108 HB2 -0.00 0.09 0.08 -0.04 2.71 2.84 2r2sA1 ASP 108 HB3 -0.01 -0.03 0.07 -0.04 2.70 2.70 2r2sA1 TYR 109 H 0.25 0.01 0.05 -0.55 8.29 8.05 2r2sA1 TYR 109 HA 0.00 0.45 0.71 -0.75 4.56 4.97 2r2sA1 TYR 109 HB2 0.03 -0.07 -0.15 -0.04 3.06 2.83 2r2sA1 TYR 109 HB3 0.00 -0.05 -0.10 -0.04 2.98 2.80 2r2sA1 TYR 109 HD2 0.03 0.00 -0.23 -0.04 7.15 6.91 2r2sA1 TYR 109 HE2 0.03 -0.04 -0.11 -0.04 6.85 6.69 2r2sA1 ARG 110 H 0.09 0.44 0.30 -0.55 8.46 8.73 2r2sA1 ARG 110 HA -0.35 0.15 0.80 -0.75 4.34 4.19 2r2sA1 ARG 110 HB2 -0.04 -0.04 0.03 -0.04 1.90 1.80 2r2sA1 ARG 110 HB3 -0.11 0.02 0.01 -0.04 1.80 1.68 2r2sA1 ARG 110 HG2 -0.03 0.02 -0.11 -0.04 1.67 1.51 2r2sA1 ARG 110 HG3 -0.02 0.02 -0.57 -0.04 1.67 1.06 2r2sA1 ARG 110 HD2 -0.02 -0.03 -0.07 -0.04 3.22 3.06 2r2sA1 ARG 110 HD3 0.00 -0.04 -0.10 -0.04 3.22 3.04 2r2sA1 PRO 111 HA -0.05 0.08 0.50 -0.51 4.44 4.45 2r2sA1 PRO 111 HB2 -0.12 0.03 -0.04 -0.04 2.28 2.10 2r2sA1 PRO 111 HB3 -0.14 0.01 0.04 -0.04 2.02 1.89 2r2sA1 PRO 111 HG2 -0.07 0.02 0.12 -0.04 2.03 2.05 2r2sA1 PRO 111 HG3 -0.13 0.02 0.08 -0.04 2.03 1.96 2r2sA1 PRO 111 HD2 -0.62 0.10 0.25 -0.04 3.68 3.36 2r2sA1 PRO 111 HD3 -0.38 0.12 0.17 -0.04 3.65 3.52 2r2sA1 VAL 112 H -0.02 0.49 0.30 -0.55 8.24 8.45 2r2sA1 VAL 112 HA -0.02 0.10 0.86 -0.75 4.13 4.31 2r2sA1 VAL 112 HB 0.01 0.10 0.17 -0.04 2.12 2.36 2r2sA1 VAL 112 HG13 0.00 -0.03 -0.17 -0.04 0.97 0.73 2r2sA1 VAL 112 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.70 2r2sA1 GLN 113 H -0.02 0.17 0.11 -0.55 8.47 8.19 2r2sA1 GLN 113 HA -0.02 0.18 0.92 -0.75 4.36 4.68 2r2sA1 GLN 113 HB2 -0.08 -0.01 0.02 -0.04 2.15 2.03 2r2sA1 GLN 113 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.06 2r2sA1 GLN 113 HG2 0.08 -0.13 -0.36 -0.04 2.40 1.95 2r2sA1 GLN 113 HG3 0.05 0.21 -0.07 -0.04 2.39 2.54 2r2sA1 GLN 113 HE21 0.58 0.57 -0.13 -0.04 6.97 7.94 2r2sA1 GLN 113 HE22 0.28 -0.04 -0.07 -0.04 7.69 7.82 2r2sA1 ASP 114 H 0.03 0.58 0.19 -0.55 8.40 8.65 2r2sA1 ASP 114 HA 0.05 0.08 0.74 -0.75 4.63 4.74 2r2sA1 ASP 114 HB2 0.07 0.04 0.08 -0.04 2.71 2.86 2r2sA1 ASP 114 HB3 0.05 0.08 0.26 -0.04 2.70 3.05 2r2sA1 LEU 115 H 0.05 0.32 0.12 -0.55 8.37 8.32 2r2sA1 LEU 115 HA 0.12 0.21 0.66 -0.75 4.35 4.59 2r2sA1 LEU 115 HB2 0.06 0.19 0.06 -0.04 1.64 1.91 2r2sA1 LEU 115 HB3 0.13 -0.11 0.12 -0.04 1.64 1.75 2r2sA1 LEU 115 HG 0.04 0.01 -0.20 -0.04 1.64 1.44 2r2sA1 LEU 115 HD13 -0.15 -0.00 -0.20 -0.04 0.93 0.54 2r2sA1 LEU 115 HD23 0.23 0.03 -0.06 -0.04 0.89 1.05 2r2sA1 ARG 116 H 0.07 0.11 -0.26 -0.55 8.46 7.83 2r2sA1 ARG 116 HA 0.08 0.05 0.32 -0.75 4.34 4.03 2r2sA1 ARG 116 HB2 0.07 0.02 0.06 -0.04 1.90 2.01 2r2sA1 ARG 116 HB3 0.06 0.05 0.02 -0.04 1.80 1.89 2r2sA1 ARG 116 HG2 0.04 0.02 0.06 -0.04 1.67 1.76 2r2sA1 ARG 116 HG3 0.05 -0.06 0.09 -0.04 1.67 1.71 2r2sA1 ARG 116 HD2 0.04 0.02 0.02 -0.04 3.22 3.26 2r2sA1 ARG 116 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 2r2sA1 GLU 117 H 0.11 0.16 -0.27 -0.55 8.60 8.06 2r2sA1 GLU 117 HA 0.11 0.09 0.52 -0.75 4.29 4.25 2r2sA1 GLU 117 HB2 0.15 0.05 0.08 -0.04 2.09 2.32 2r2sA1 GLU 117 HB3 0.15 0.06 0.01 -0.04 1.99 2.16 2r2sA1 GLU 117 HG2 0.10 -0.08 0.01 -0.04 2.34 2.33 2r2sA1 GLU 117 HG3 0.10 0.04 0.02 -0.04 2.34 2.46 2r2sA1 VAL 118 H 0.15 0.19 -0.09 -0.55 8.24 7.95 2r2sA1 VAL 118 HA 0.18 0.08 0.46 -0.75 4.13 4.10 2r2sA1 VAL 118 HB 0.13 0.05 0.19 -0.04 2.12 2.44 2r2sA1 VAL 118 HG13 -0.17 -0.01 -0.17 -0.04 0.97 0.58 2r2sA1 VAL 118 HG23 0.05 0.03 0.09 -0.04 0.95 1.08 2r2sA1 ASN 119 H 0.14 0.51 -0.07 -0.55 8.53 8.57 2r2sA1 ASN 119 HA 0.21 -0.01 0.33 -0.75 4.76 4.55 2r2sA1 ASN 119 HB2 0.10 0.13 0.10 -0.04 2.88 3.16 2r2sA1 ASN 119 HB3 0.08 -0.01 0.00 -0.04 2.79 2.83 2r2sA1 ASN 119 HD21 0.09 0.33 0.12 -0.04 7.03 7.53 2r2sA1 ASN 119 HD22 0.07 -0.03 -0.08 -0.04 7.74 7.66 2r2sA1 LYS 120 H 0.11 0.33 -0.39 -0.55 8.42 7.92 2r2sA1 LYS 120 HA 0.07 -0.02 0.38 -0.75 4.32 4.00 2r2sA1 LYS 120 HB2 0.10 0.23 0.18 -0.04 1.87 2.34 2r2sA1 LYS 120 HB3 0.08 -0.06 0.03 -0.04 1.79 1.79 2r2sA1 LYS 120 HG2 0.06 -0.07 0.06 -0.04 1.46 1.47 2r2sA1 LYS 120 HG3 0.07 0.32 0.15 -0.04 1.46 1.96 2r2sA1 LYS 120 HD2 0.07 -0.01 0.03 -0.04 1.69 1.74 2r2sA1 LYS 120 HD3 0.06 -0.03 0.02 -0.04 1.68 1.69 2r2sA1 LYS 120 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.96 2r2sA1 LYS 120 HE3 0.06 -0.02 -0.08 -0.04 2.99 2.91 2r2sA1 ARG 121 H 0.14 0.37 -0.31 -0.55 8.46 8.10 2r2sA1 ARG 121 HA 0.12 0.06 0.70 -0.75 4.34 4.46 2r2sA1 ARG 121 HB2 0.31 0.08 0.09 -0.04 1.90 2.34 2r2sA1 ARG 121 HB3 0.28 -0.13 0.14 -0.04 1.80 2.05 2r2sA1 ARG 121 HG2 0.13 -0.07 0.01 -0.04 1.67 1.70 2r2sA1 ARG 121 HG3 0.16 0.02 -0.04 -0.04 1.67 1.77 2r2sA1 ARG 121 HD2 0.41 -0.03 -0.07 -0.04 3.22 3.49 2r2sA1 ARG 121 HD3 0.24 0.03 -0.12 -0.04 3.22 3.32 2r2sA1 VAL 122 H 0.11 0.43 -0.36 -0.55 8.24 7.87 2r2sA1 VAL 122 HA 0.07 0.09 0.88 -0.75 4.13 4.41 2r2sA1 VAL 122 HB 0.19 0.02 0.06 -0.04 2.12 2.35 2r2sA1 VAL 122 HG13 0.25 -0.00 -0.21 -0.04 0.97 0.97 2r2sA1 VAL 122 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 2r2sA1 GLU 123 H 0.07 0.67 0.26 -0.55 8.60 9.05 2r2sA1 GLU 123 HA 0.05 -0.05 0.48 -0.75 4.29 4.02 2r2sA1 GLU 123 HB2 0.05 0.01 -0.38 -0.04 2.09 1.72 2r2sA1 GLU 123 HB3 0.05 0.05 0.05 -0.04 1.99 2.10 2r2sA1 GLU 123 HG2 0.03 -0.06 -0.06 -0.04 2.34 2.21 2r2sA1 GLU 123 HG3 0.03 0.23 -0.11 -0.04 2.34 2.45 2r2sA1 ASP 124 H 0.03 0.03 0.15 -0.55 8.40 8.06 2r2sA1 ASP 124 HA 0.00 0.10 0.43 -0.75 4.63 4.40 2r2sA1 ASP 124 HB2 0.02 -0.05 0.02 -0.04 2.71 2.66 2r2sA1 ASP 124 HB3 0.01 -0.01 0.11 -0.04 2.70 2.76 2r2sA1 ILE 125 H -0.01 0.28 0.20 -0.55 8.25 8.17 2r2sA1 ILE 125 HA 0.03 0.13 0.63 -0.75 4.18 4.22 2r2sA1 ILE 125 HB 0.01 -0.02 0.06 -0.04 1.89 1.90 2r2sA1 ILE 125 HG12 -0.06 -0.03 -0.03 -0.04 1.49 1.32 2r2sA1 ILE 125 HG13 -0.04 -0.02 -0.27 -0.04 1.21 0.83 2r2sA1 ILE 125 HG23 0.01 0.04 -0.25 -0.04 0.93 0.69 2r2sA1 ILE 125 HD13 -0.06 -0.00 -0.06 -0.04 0.88 0.72 2r2sA1 HIS 126 H 0.12 0.14 0.10 -0.55 8.41 8.21 2r2sA1 HIS 126 HA -0.02 0.13 0.50 -0.75 4.63 4.49 2r2sA1 HIS 126 HB2 -0.01 -0.01 0.10 -0.04 3.26 3.30 2r2sA1 HIS 126 HB3 -0.02 -0.02 0.09 -0.04 3.20 3.22 2r2sA1 HIS 126 HD2 -0.02 -0.02 -0.19 -0.04 6.97 6.70 2r2sA1 HIS 126 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.65 2r2sA1 PRO 127 HA -0.11 -0.05 0.44 -0.51 4.44 4.22 2r2sA1 PRO 127 HB2 -0.18 0.04 0.22 -0.04 2.28 2.32 2r2sA1 PRO 127 HB3 -0.10 -0.00 0.13 -0.04 2.02 2.00 2r2sA1 PRO 127 HG2 -0.13 0.01 0.13 -0.04 2.03 2.00 2r2sA1 PRO 127 HG3 -0.11 0.07 0.15 -0.04 2.03 2.10 2r2sA1 PRO 127 HD2 -0.50 0.07 0.18 -0.04 3.68 3.39 2r2sA1 PRO 127 HD3 -0.13 0.21 0.35 -0.04 3.65 4.03 2r2sA1 THR 128 H -0.06 0.20 0.32 -0.55 8.28 8.20 2r2sA1 THR 128 HA -0.02 0.10 0.39 -0.75 4.39 4.10 2r2sA1 THR 128 HB -0.03 0.01 0.06 -0.04 4.32 4.32 2r2sA1 THR 128 HG23 0.03 0.06 0.06 -0.04 1.22 1.33 2r2sA1 VAL 129 H -0.05 -0.06 -0.19 -0.55 8.24 7.39 2r2sA1 VAL 129 HA 0.02 0.11 0.36 -0.75 4.13 3.87 2r2sA1 VAL 129 HB -0.03 -0.02 -0.06 -0.04 2.12 1.97 2r2sA1 VAL 129 HG13 -0.23 0.03 -0.07 -0.04 0.97 0.65 2r2sA1 VAL 129 HG23 -0.09 -0.03 -0.01 -0.04 0.95 0.78 2r2sA1 PRO 130 HA 0.06 0.03 0.57 -0.51 4.44 4.59 2r2sA1 PRO 130 HB2 0.06 0.00 -0.05 -0.04 2.28 2.25 2r2sA1 PRO 130 HB3 0.04 0.06 0.08 -0.04 2.02 2.16 2r2sA1 PRO 130 HG2 0.19 -0.01 0.13 -0.04 2.03 2.30 2r2sA1 PRO 130 HG3 0.10 0.07 0.11 -0.04 2.03 2.27 2r2sA1 PRO 130 HD2 0.15 -0.01 0.25 -0.04 3.68 4.03 2r2sA1 PRO 130 HD3 0.05 0.26 0.26 -0.04 3.65 4.18 2r2sA1 ASN 131 H 0.06 0.10 0.14 -0.55 8.53 8.29 2r2sA1 ASN 131 HA 0.10 0.12 0.36 -0.75 4.76 4.59 2r2sA1 ASN 131 HB2 0.04 0.04 0.11 -0.04 2.88 3.03 2r2sA1 ASN 131 HB3 0.04 0.06 0.16 -0.04 2.79 3.01 2r2sA1 ASN 131 HD21 0.10 -0.04 -0.02 -0.04 7.03 7.03 2r2sA1 ASN 131 HD22 0.04 0.10 0.00 -0.04 7.74 7.84 2r2sA1 PRO 132 HA -0.26 0.12 0.34 -0.51 4.44 4.13 2r2sA1 PRO 132 HB2 0.02 -0.05 0.09 -0.04 2.28 2.30 2r2sA1 PRO 132 HB3 -0.14 0.10 0.05 -0.04 2.02 1.99 2r2sA1 PRO 132 HG2 -0.23 0.05 0.09 -0.04 2.03 1.91 2r2sA1 PRO 132 HG3 -0.88 0.07 0.11 -0.04 2.03 1.29 2r2sA1 PRO 132 HD2 -0.05 0.05 0.17 -0.04 3.68 3.82 2r2sA1 PRO 132 HD3 -0.14 0.16 0.22 -0.04 3.65 3.85 2r2sA1 TYR 133 H 0.11 0.10 -0.16 -0.55 8.29 7.79 2r2sA1 TYR 133 HA -0.18 0.09 0.33 -0.75 4.56 4.05 2r2sA1 TYR 133 HB2 0.01 0.01 0.08 -0.04 3.06 3.12 2r2sA1 TYR 133 HB3 -0.02 -0.06 0.07 -0.04 2.98 2.92 2r2sA1 TYR 133 HD2 0.01 -0.01 -0.17 -0.04 7.15 6.94 2r2sA1 TYR 133 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.75 2r2sA1 ASN 134 H 0.16 0.13 -0.10 -0.55 8.53 8.17 2r2sA1 ASN 134 HA 0.06 0.04 0.41 -0.75 4.76 4.53 2r2sA1 ASN 134 HB2 0.06 0.04 0.06 -0.04 2.88 3.00 2r2sA1 ASN 134 HB3 0.05 0.04 0.03 -0.04 2.79 2.87 2r2sA1 ASN 134 HD21 0.04 0.00 0.01 -0.04 7.03 7.05 2r2sA1 ASN 134 HD22 0.06 -0.01 0.04 -0.04 7.74 7.79 2r2sA1 LEU 135 H -0.03 0.34 -0.52 -0.55 8.37 7.61 2r2sA1 LEU 135 HA -0.00 0.01 0.33 -0.75 4.35 3.94 2r2sA1 LEU 135 HB2 0.02 0.07 -0.17 -0.04 1.64 1.52 2r2sA1 LEU 135 HB3 -0.09 0.20 0.07 -0.04 1.64 1.77 2r2sA1 LEU 135 HG 0.03 -0.01 -0.30 -0.04 1.64 1.32 2r2sA1 LEU 135 HD13 0.09 -0.03 0.05 -0.04 0.93 1.00 2r2sA1 LEU 135 HD23 0.08 -0.02 -0.17 -0.04 0.89 0.74 2r2sA1 LEU 136 H -0.21 0.48 -0.17 -0.55 8.37 7.93 2r2sA1 LEU 136 HA -0.15 0.06 0.36 -0.75 4.35 3.88 2r2sA1 LEU 136 HB2 -0.47 0.10 0.06 -0.04 1.64 1.30 2r2sA1 LEU 136 HB3 -0.33 0.01 -0.09 -0.04 1.64 1.18 2r2sA1 LEU 136 HG -0.65 -0.10 -0.11 -0.04 1.64 0.74 2r2sA1 LEU 136 HD13 -0.13 0.00 -0.15 -0.04 0.93 0.62 2r2sA1 LEU 136 HD23 -0.31 -0.03 -0.17 -0.04 0.89 0.34 2r2sA1 SER 137 H -0.18 0.23 -0.39 -0.55 8.46 7.57 2r2sA1 SER 137 HA -0.15 -0.01 0.34 -0.75 4.49 3.92 2r2sA1 SER 137 HB2 -0.04 0.26 0.16 -0.04 3.95 4.29 2r2sA1 SER 137 HB3 -0.03 -0.08 0.01 -0.04 3.93 3.78 2r2sA1 GLY 138 H -0.06 0.31 -0.38 -0.55 8.43 7.76 2r2sA1 GLY 138 HA2 -0.03 -0.00 0.38 -0.51 4.01 3.85 2r2sA1 GLY 138 HA3 -0.03 -0.01 0.32 -0.51 4.01 3.78 2r2sA1 LEU 139 H -0.06 0.58 -0.58 -0.55 8.37 7.77 2r2sA1 LEU 139 HA -0.05 0.16 0.93 -0.75 4.35 4.63 2r2sA1 LEU 139 HB2 -0.10 0.00 -0.22 -0.04 1.64 1.28 2r2sA1 LEU 139 HB3 -0.09 0.00 0.05 -0.04 1.64 1.56 2r2sA1 LEU 139 HG -0.08 -0.02 -0.06 -0.04 1.64 1.43 2r2sA1 LEU 139 HD13 -0.19 -0.04 -0.15 -0.04 0.93 0.52 2r2sA1 LEU 139 HD23 0.02 0.00 -0.30 -0.04 0.89 0.57 2r2sA1 PRO 140 HA 0.04 0.12 0.49 -0.51 4.44 4.58 2r2sA1 PRO 140 HB2 0.29 -0.08 -0.01 -0.04 2.28 2.43 2r2sA1 PRO 140 HB3 0.11 -0.03 0.07 -0.04 2.02 2.13 2r2sA1 PRO 140 HG2 0.03 0.04 -0.00 -0.04 2.03 2.06 2r2sA1 PRO 140 HG3 0.03 0.04 -0.04 -0.04 2.03 2.01 2r2sA1 PRO 140 HD2 -0.06 0.08 0.13 -0.04 3.68 3.79 2r2sA1 PRO 140 HD3 -0.03 0.31 -0.10 -0.04 3.65 3.78 2r2sA1 PRO 141 HA 0.05 0.20 0.38 -0.51 4.44 4.56 2r2sA1 PRO 141 HB2 0.02 -0.05 -0.01 -0.04 2.28 2.20 2r2sA1 PRO 141 HB3 0.01 0.10 0.09 -0.04 2.02 2.19 2r2sA1 PRO 141 HG2 0.01 -0.01 0.09 -0.04 2.03 2.08 2r2sA1 PRO 141 HG3 0.01 0.16 0.10 -0.04 2.03 2.25 2r2sA1 PRO 141 HD2 0.04 -0.00 0.21 -0.04 3.68 3.89 2r2sA1 PRO 141 HD3 0.03 0.19 0.27 -0.04 3.65 4.10 2r2sA1 SER 142 H 0.07 0.08 -0.19 -0.55 8.46 7.87 2r2sA1 SER 142 HA -0.03 0.02 0.31 -0.75 4.49 4.04 2r2sA1 SER 142 HB2 -0.21 0.01 -0.11 -0.04 3.95 3.60 2r2sA1 SER 142 HB3 -0.03 -0.02 0.06 -0.04 3.93 3.90 2r2sA1 HIS 143 H 0.25 0.30 -0.75 -0.55 8.41 7.66 2r2sA1 HIS 143 HA 0.10 0.04 0.52 -0.75 4.63 4.54 2r2sA1 HIS 143 HB2 0.10 0.15 -0.04 -0.04 3.26 3.44 2r2sA1 HIS 143 HB3 0.13 -0.09 -0.40 -0.04 3.20 2.81 2r2sA1 HIS 143 HD2 0.04 -0.03 -0.19 -0.04 6.97 6.75 2r2sA1 HIS 143 HE1 0.05 0.10 -0.13 -0.04 7.75 7.72 2r2sA1 GLN 144 H 0.01 0.22 0.19 -0.55 8.47 8.35 2r2sA1 GLN 144 HA -0.27 0.18 0.66 -0.75 4.36 4.17 2r2sA1 GLN 144 HB2 -0.37 0.02 0.13 -0.04 2.15 1.88 2r2sA1 GLN 144 HB3 -0.59 -0.12 0.15 -0.04 2.02 1.42 2r2sA1 GLN 144 HG2 -0.08 0.22 -0.14 -0.04 2.40 2.36 2r2sA1 GLN 144 HG3 -0.14 -0.10 0.03 -0.04 2.39 2.14 2r2sA1 GLN 144 HE21 -0.04 0.36 0.10 -0.04 6.97 7.36 2r2sA1 GLN 144 HE22 -0.05 -0.05 0.01 -0.04 7.69 7.56 2r2sA1 TRP 145 H 0.10 0.47 0.04 -0.55 7.97 8.04 2r2sA1 TRP 145 HA -0.36 0.37 1.03 -0.75 4.62 4.91 2r2sA1 TRP 145 HB2 -0.03 -0.03 -0.10 -0.04 3.23 3.03 2r2sA1 TRP 145 HB3 -0.06 -0.05 -0.10 -0.04 3.23 2.98 2r2sA1 TRP 145 HD1 -0.06 0.38 -0.27 -0.04 7.22 7.23 2r2sA1 TRP 145 HE1 -0.05 0.06 0.10 -0.04 10.20 10.26 2r2sA1 TRP 145 HE3 -0.07 0.04 -0.22 -0.04 7.59 7.31 2r2sA1 TRP 145 HZ2 -0.03 0.01 0.01 -0.04 7.44 7.39 2r2sA1 TRP 145 HZ3 -0.03 0.08 -0.12 -0.04 7.13 7.03 2r2sA1 TRP 145 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.12 2r2sA1 TYR 146 H -0.09 0.88 0.39 -0.55 8.29 8.91 2r2sA1 TYR 146 HA 0.03 0.43 1.12 -0.75 4.56 5.38 2r2sA1 TYR 146 HB2 -0.02 -0.13 -0.23 -0.04 3.06 2.64 2r2sA1 TYR 146 HB3 -0.06 0.02 -0.10 -0.04 2.98 2.80 2r2sA1 TYR 146 HD2 -0.03 -0.02 -0.46 -0.04 7.15 6.60 2r2sA1 TYR 146 HE2 -0.04 0.17 -0.25 -0.04 6.85 6.68 2r2sA1 THR 147 H 0.05 0.56 0.31 -0.55 8.28 8.65 2r2sA1 THR 147 HA -0.01 0.16 0.83 -0.75 4.39 4.61 2r2sA1 THR 147 HB -0.06 -0.04 0.14 -0.04 4.32 4.33 2r2sA1 THR 147 HG23 -0.15 -0.00 -0.04 -0.04 1.22 0.99 2r2sA1 VAL 148 H -0.03 0.72 0.36 -0.55 8.24 8.75 2r2sA1 VAL 148 HA -0.11 0.34 1.25 -0.75 4.13 4.85 2r2sA1 VAL 148 HB 0.02 -0.09 0.14 -0.04 2.12 2.15 2r2sA1 VAL 148 HG13 0.13 0.05 -0.07 -0.04 0.97 1.05 2r2sA1 VAL 148 HG23 -0.13 -0.01 -0.23 -0.04 0.95 0.54 2r2sA1 LEU 149 H -0.04 0.49 0.28 -0.55 8.37 8.55 2r2sA1 LEU 149 HA 0.04 0.17 0.94 -0.75 4.35 4.75 2r2sA1 LEU 149 HB2 -0.08 0.00 -0.03 -0.04 1.64 1.50 2r2sA1 LEU 149 HB3 -0.04 -0.02 -0.05 -0.04 1.64 1.50 2r2sA1 LEU 149 HG -0.08 -0.06 -0.41 -0.04 1.64 1.05 2r2sA1 LEU 149 HD13 -0.20 0.01 -0.15 -0.04 0.93 0.54 2r2sA1 LEU 149 HD23 0.09 0.02 -0.11 -0.04 0.89 0.85 2r2sA1 ASP 150 H 0.04 0.24 0.18 -0.55 8.40 8.32 2r2sA1 ASP 150 HA 0.00 0.39 0.87 -0.75 4.63 5.13 2r2sA1 ASP 150 HB2 -0.02 -0.01 0.03 -0.04 2.71 2.67 2r2sA1 ASP 150 HB3 0.02 0.04 -0.05 -0.04 2.70 2.67 2r2sA1 LEU 151 H -0.06 0.44 0.26 -0.55 8.37 8.47 2r2sA1 LEU 151 HA -0.00 0.16 0.88 -0.75 4.35 4.64 2r2sA1 LEU 151 HB2 -0.13 -0.17 0.11 -0.04 1.64 1.41 2r2sA1 LEU 151 HB3 0.01 0.14 0.06 -0.04 1.64 1.81 2r2sA1 LEU 151 HG -0.04 0.17 0.12 -0.04 1.64 1.85 2r2sA1 LEU 151 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.83 2r2sA1 LEU 151 HD23 -0.04 -0.02 -0.27 -0.04 0.89 0.52 2r2sA1 LYS 152 H 0.02 0.58 0.20 -0.55 8.42 8.66 2r2sA1 LYS 152 HA -0.06 0.05 0.74 -0.75 4.32 4.29 2r2sA1 LYS 152 HB2 0.05 -0.10 -0.07 -0.04 1.87 1.71 2r2sA1 LYS 152 HB3 0.04 0.09 -0.02 -0.04 1.79 1.86 2r2sA1 LYS 152 HG2 0.04 -0.04 -0.06 -0.04 1.46 1.36 2r2sA1 LYS 152 HG3 0.01 0.05 -0.06 -0.04 1.46 1.42 2r2sA1 LYS 152 HD2 -0.04 0.03 0.03 -0.04 1.69 1.67 2r2sA1 LYS 152 HD3 0.01 -0.06 -0.05 -0.04 1.68 1.54 2r2sA1 LYS 152 HE2 0.01 0.05 -0.02 -0.04 2.99 2.98 2r2sA1 LYS 152 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.96 2r2sA1 ASP 153 H -0.18 0.14 0.16 -0.55 8.40 7.97 2r2sA1 ASP 153 HA -0.36 -0.02 0.31 -0.75 4.63 3.80 2r2sA1 ASP 153 HB2 0.06 0.27 -0.09 -0.04 2.71 2.91 2r2sA1 ASP 153 HB3 0.08 -0.02 0.19 -0.04 2.70 2.92 2r2sA1 ALA 154 H -0.39 0.12 -0.20 -0.55 8.40 7.37 2r2sA1 ALA 154 HA -0.19 0.13 0.16 -0.75 4.34 3.69 2r2sA1 ALA 154 HB3 -1.09 -0.00 0.01 -0.04 1.41 0.29 2r2sA1 PHE 155 H -0.71 -0.01 -0.22 -0.55 8.34 6.86 2r2sA1 PHE 155 HA -0.07 0.04 0.30 -0.75 4.62 4.13 2r2sA1 PHE 155 HB2 -0.47 -0.06 -0.05 -0.04 3.15 2.53 2r2sA1 PHE 155 HB3 -0.16 0.23 -0.18 -0.04 3.06 2.91 2r2sA1 PHE 155 HD2 -0.35 0.02 -0.21 -0.04 7.28 6.70 2r2sA1 PHE 155 HE2 -0.23 -0.03 -0.08 -0.04 7.38 6.99 2r2sA1 PHE 155 HZ -0.19 -0.02 -0.09 -0.04 7.32 6.99 2r2sA1 PHE 156 H -0.21 0.05 -0.22 -0.55 8.34 7.40 2r2sA1 PHE 156 HA 0.10 0.09 0.32 -0.75 4.62 4.38 2r2sA1 PHE 156 HB2 0.06 0.10 0.05 -0.04 3.15 3.33 2r2sA1 PHE 156 HB3 0.10 0.06 0.08 -0.04 3.06 3.26 2r2sA1 PHE 156 HD2 0.06 0.11 -0.08 -0.04 7.28 7.33 2r2sA1 PHE 156 HE2 -0.13 -0.04 -0.02 -0.04 7.38 7.15 2r2sA1 PHE 156 HZ 0.10 -0.03 -0.00 -0.04 7.32 7.34 2r2sA1 CYS 157 H 0.24 0.39 -0.60 -0.55 8.50 7.99 2r2sA1 CYS 157 HA 0.14 0.22 0.34 -0.75 4.58 4.53 2r2sA1 CYS 157 HB2 0.43 0.12 0.04 -0.04 2.97 3.52 2r2sA1 CYS 157 HB3 0.07 -0.14 0.03 -0.04 2.97 2.90 2r2sA1 LEU 158 H 0.25 0.59 -0.12 -0.55 8.37 8.54 2r2sA1 LEU 158 HA 0.13 0.18 1.00 -0.75 4.35 4.91 2r2sA1 LEU 158 HB2 0.18 -0.03 0.17 -0.04 1.64 1.93 2r2sA1 LEU 158 HB3 0.13 0.04 0.01 -0.04 1.64 1.77 2r2sA1 LEU 158 HG 0.46 0.01 -0.05 -0.04 1.64 2.01 2r2sA1 LEU 158 HD13 0.17 -0.02 -0.07 -0.04 0.93 0.97 2r2sA1 LEU 158 HD23 0.19 0.03 -0.18 -0.04 0.89 0.88 2r2sA1 ARG 159 H 0.09 0.23 0.13 -0.55 8.46 8.35 2r2sA1 ARG 159 HA 0.11 0.20 0.65 -0.75 4.34 4.54 2r2sA1 ARG 159 HB2 0.07 -0.00 0.05 -0.04 1.90 1.98 2r2sA1 ARG 159 HB3 0.08 0.04 0.03 -0.04 1.80 1.90 2r2sA1 ARG 159 HG2 0.06 0.08 0.04 -0.04 1.67 1.81 2r2sA1 ARG 159 HG3 0.06 0.01 0.00 -0.04 1.67 1.71 2r2sA1 ARG 159 HD2 0.05 -0.06 0.03 -0.04 3.22 3.19 2r2sA1 ARG 159 HD3 0.04 -0.01 0.00 -0.04 3.22 3.21 2r2sA1 LEU 160 H 0.11 0.70 0.16 -0.55 8.37 8.79 2r2sA1 LEU 160 HA 0.12 0.08 0.80 -0.75 4.35 4.60 2r2sA1 LEU 160 HB2 0.14 0.02 -0.43 -0.04 1.64 1.33 2r2sA1 LEU 160 HB3 0.12 0.02 -0.30 -0.04 1.64 1.45 2r2sA1 LEU 160 HG 0.11 -0.03 -0.65 -0.04 1.64 1.02 2r2sA1 LEU 160 HD13 0.34 0.01 -0.26 -0.04 0.93 0.97 2r2sA1 LEU 160 HD23 0.12 -0.01 -0.13 -0.04 0.89 0.83 2r2sA1 HIS 161 H 0.17 0.70 0.06 -0.55 8.41 8.81 2r2sA1 HIS 161 HA 0.03 0.15 0.42 -0.75 4.63 4.49 2r2sA1 HIS 161 HB2 0.03 0.16 -0.45 -0.04 3.26 2.96 2r2sA1 HIS 161 HB3 0.02 -0.12 -0.05 -0.04 3.20 3.00 2r2sA1 HIS 161 HD2 0.02 0.08 0.03 -0.04 6.97 7.05 2r2sA1 HIS 161 HE1 0.01 0.01 -0.00 -0.04 7.75 7.72 2r2sA1 PRO 162 HA -0.10 0.11 0.36 -0.51 4.44 4.30 2r2sA1 PRO 162 HB2 -0.33 -0.06 0.08 -0.04 2.28 1.93 2r2sA1 PRO 162 HB3 -0.13 0.05 0.07 -0.04 2.02 1.97 2r2sA1 PRO 162 HG2 -0.15 0.02 0.10 -0.04 2.03 1.96 2r2sA1 PRO 162 HG3 -0.10 0.12 0.13 -0.04 2.03 2.15 2r2sA1 PRO 162 HD2 -0.90 0.03 0.20 -0.04 3.68 2.97 2r2sA1 PRO 162 HD3 -0.08 0.27 0.28 -0.04 3.65 4.07 2r2sA1 THR 163 H -0.57 0.08 -0.28 -0.55 8.28 6.96 2r2sA1 THR 163 HA -0.04 0.06 0.39 -0.75 4.39 4.05 2r2sA1 THR 163 HB 0.22 -0.04 0.06 -0.04 4.32 4.52 2r2sA1 THR 163 HG23 0.12 -0.02 -0.15 -0.04 1.22 1.12 2r2sA1 SER 164 H 0.02 0.29 -0.18 -0.55 8.46 8.04 2r2sA1 SER 164 HA -0.14 0.11 0.61 -0.75 4.49 4.31 2r2sA1 SER 164 HB2 -0.10 -0.00 0.09 -0.04 3.95 3.89 2r2sA1 SER 164 HB3 -0.03 -0.18 0.15 -0.04 3.93 3.83 2r2sA1 GLN 165 H -0.05 0.34 -0.27 -0.55 8.47 7.95 2r2sA1 GLN 165 HA 0.07 0.00 0.30 -0.75 4.36 3.98 2r2sA1 GLN 165 HB2 -0.02 0.14 0.07 -0.04 2.15 2.29 2r2sA1 GLN 165 HB3 0.03 -0.08 -0.10 -0.04 2.02 1.83 2r2sA1 GLN 165 HG2 0.13 0.46 0.15 -0.04 2.40 3.09 2r2sA1 GLN 165 HG3 0.06 -0.06 -0.31 -0.04 2.39 2.04 2r2sA1 GLN 165 HE21 0.01 -0.08 0.03 -0.04 6.97 6.89 2r2sA1 GLN 165 HE22 0.04 0.40 -0.10 -0.04 7.69 7.99 2r2sA1 PRO 166 HA -0.03 -0.00 0.35 -0.51 4.44 4.25 2r2sA1 PRO 166 HB2 -0.01 0.04 0.00 -0.04 2.28 2.27 2r2sA1 PRO 166 HB3 0.09 -0.07 0.08 -0.04 2.02 2.08 2r2sA1 PRO 166 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 2r2sA1 PRO 166 HG3 -0.01 -0.03 0.01 -0.04 2.03 1.95 2r2sA1 PRO 166 HD2 -0.11 0.34 -0.21 -0.04 3.68 3.67 2r2sA1 PRO 166 HD3 -0.06 0.37 -0.03 -0.04 3.65 3.89 2r2sA1 LEU 167 H -0.62 0.48 -0.36 -0.55 8.37 7.32 2r2sA1 LEU 167 HA -1.67 -0.03 0.34 -0.75 4.35 2.24 2r2sA1 LEU 167 HB2 -1.68 0.16 0.07 -0.04 1.64 0.15 2r2sA1 LEU 167 HB3 -1.49 -0.08 -0.02 -0.04 1.64 0.00 2r2sA1 LEU 167 HG -1.59 -0.05 0.02 -0.04 1.64 -0.03 2r2sA1 LEU 167 HD13 -0.51 0.03 0.09 -0.04 0.93 0.50 2r2sA1 LEU 167 HD23 -0.62 -0.00 -0.03 -0.04 0.89 0.20 2r2sA1 PHE 168 H -0.36 0.42 -0.28 -0.55 8.34 7.57 2r2sA1 PHE 168 HA 0.04 0.18 0.86 -0.75 4.62 4.95 2r2sA1 PHE 168 HB2 0.34 -0.01 0.09 -0.04 3.15 3.53 2r2sA1 PHE 168 HB3 0.20 -0.05 0.13 -0.04 3.06 3.30 2r2sA1 PHE 168 HD2 -0.12 0.06 -0.09 -0.04 7.28 7.09 2r2sA1 PHE 168 HE2 -0.48 -0.03 -0.13 -0.04 7.38 6.69 2r2sA1 PHE 168 HZ -1.13 -0.04 -0.10 -0.04 7.32 6.00 2r2sA1 ALA 169 H 0.09 0.32 -0.30 -0.55 8.40 7.97 2r2sA1 ALA 169 HA 0.07 0.16 0.44 -0.75 4.34 4.26 2r2sA1 ALA 169 HB3 0.05 -0.01 -0.10 -0.04 1.41 1.31 2r2sA1 PHE 170 H -0.36 0.69 0.45 -0.55 8.34 8.57 2r2sA1 PHE 170 HA 0.09 0.01 0.69 -0.75 4.62 4.66 2r2sA1 PHE 170 HB2 0.09 -0.04 0.10 -0.04 3.15 3.26 2r2sA1 PHE 170 HB3 0.14 0.12 0.02 -0.04 3.06 3.30 2r2sA1 PHE 170 HD2 0.14 0.18 -0.22 -0.04 7.28 7.33 2r2sA1 PHE 170 HE2 -0.50 -0.04 -0.17 -0.04 7.38 6.63 2r2sA1 PHE 170 HZ -0.52 -0.04 -0.16 -0.04 7.32 6.56 2r2sA1 GLU 171 H 0.22 0.15 0.15 -0.55 8.60 8.58 2r2sA1 GLU 171 HA 0.03 0.15 0.92 -0.75 4.29 4.63 2r2sA1 GLU 171 HB2 0.06 0.00 -0.00 -0.04 2.09 2.10 2r2sA1 GLU 171 HB3 0.10 -0.09 0.15 -0.04 1.99 2.10 2r2sA1 GLU 171 HG2 0.06 -0.07 -0.35 -0.04 2.34 1.94 2r2sA1 GLU 171 HG3 0.03 0.15 -0.18 -0.04 2.34 2.29 2r2sA1 TRP 172 H 0.15 1.16 0.49 -0.55 7.97 9.22 2r2sA1 TRP 172 HA 0.09 0.07 0.93 -0.75 4.62 4.95 2r2sA1 TRP 172 HB2 0.06 -0.02 -0.08 -0.04 3.23 3.15 2r2sA1 TRP 172 HB3 -0.08 -0.04 0.08 -0.04 3.23 3.14 2r2sA1 TRP 172 HD1 -0.04 -0.08 -0.10 -0.04 7.22 6.96 2r2sA1 TRP 172 HE1 0.00 -0.06 -0.07 -0.04 10.20 10.02 2r2sA1 TRP 172 HE3 0.10 0.01 0.07 -0.04 7.59 7.73 2r2sA1 TRP 172 HZ2 0.02 -0.07 -0.01 -0.04 7.44 7.35 2r2sA1 TRP 172 HZ3 0.04 -0.07 -0.04 -0.04 7.13 7.02 2r2sA1 TRP 172 HH2 0.03 0.08 0.01 -0.04 7.19 7.26 2r2sA1 ARG 173 H -0.24 0.08 -0.01 -0.55 8.46 7.74 2r2sA1 ARG 173 HA -0.38 0.35 0.68 -0.75 4.34 4.24 2r2sA1 ARG 173 HB2 -0.20 -0.04 -0.00 -0.04 1.90 1.61 2r2sA1 ARG 173 HB3 -0.19 -0.06 0.06 -0.04 1.80 1.57 2r2sA1 ARG 173 HG2 -0.03 -0.04 -0.26 -0.04 1.67 1.30 2r2sA1 ARG 173 HG3 -0.06 -0.02 -0.09 -0.04 1.67 1.46 2r2sA1 ARG 173 HD2 -0.06 0.07 -0.49 -0.04 3.22 2.69 2r2sA1 ARG 173 HD3 -0.04 -0.07 -0.12 -0.04 3.22 2.95 2r2sA1 ASP 174 H -0.28 0.13 -0.15 -0.55 8.40 7.55 2r2sA1 ASP 174 HA -0.32 -0.04 0.25 -0.75 4.63 3.76 2r2sA1 ASP 174 HB2 -0.63 0.30 -0.12 -0.04 2.71 2.21 2r2sA1 ASP 174 HB3 -0.25 0.37 -0.07 -0.04 2.70 2.71 2r2sA1 PRO 175 HA -0.08 0.14 0.42 -0.51 4.44 4.40 2r2sA1 PRO 175 HB2 -0.05 -0.02 0.01 -0.04 2.28 2.18 2r2sA1 PRO 175 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 2r2sA1 PRO 175 HG2 -0.05 0.04 0.05 -0.04 2.03 2.03 2r2sA1 PRO 175 HG3 -0.07 0.08 0.05 -0.04 2.03 2.05 2r2sA1 PRO 175 HD2 -0.11 0.10 0.13 -0.04 3.68 3.76 2r2sA1 PRO 175 HD3 -0.16 0.07 0.09 -0.04 3.65 3.62 2r2sA1 GLU 176 H -0.08 0.09 -0.55 -0.55 8.60 7.51 2r2sA1 GLU 176 HA -0.04 0.14 0.70 -0.75 4.29 4.34 2r2sA1 GLU 176 HB2 -0.03 -0.06 0.01 -0.04 2.09 1.96 2r2sA1 GLU 176 HB3 -0.03 0.03 0.14 -0.04 1.99 2.09 2r2sA1 GLU 176 HG2 -0.01 0.03 0.03 -0.04 2.34 2.34 2r2sA1 GLU 176 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 2r2sA1 MET 177 H -0.06 0.25 -0.52 -0.55 8.47 7.59 2r2sA1 MET 177 HA -0.04 -0.07 0.28 -0.75 4.52 3.94 2r2sA1 MET 177 HB2 -0.03 0.44 0.77 -0.04 2.15 3.29 2r2sA1 MET 177 HB3 -0.07 -0.01 0.05 -0.04 2.03 1.96 2r2sA1 MET 177 HG2 -0.02 -0.04 0.05 -0.04 2.63 2.59 2r2sA1 MET 177 HG3 -0.00 0.01 0.04 -0.04 2.56 2.57 2r2sA1 MET 177 HE3 -0.02 0.00 -0.04 -0.04 2.10 2.01 2r2sA1 GLY 178 H -0.05 0.05 0.09 -0.55 8.43 7.98 2r2sA1 GLY 178 HA2 -0.06 0.01 0.39 -0.51 4.01 3.83 2r2sA1 GLY 178 HA3 -0.05 -0.05 0.32 -0.51 4.01 3.71 2r2sA1 ILE 179 H -0.07 -0.14 -0.29 -0.55 8.25 7.20 2r2sA1 ILE 179 HA -0.07 -0.15 0.32 -0.75 4.18 3.52 2r2sA1 ILE 179 HB -0.27 0.22 -0.39 -0.04 1.89 1.41 2r2sA1 ILE 179 HG12 -0.05 -0.12 0.01 -0.04 1.49 1.28 2r2sA1 ILE 179 HG13 -0.10 -0.01 -0.06 -0.04 1.21 1.00 2r2sA1 ILE 179 HG23 -0.52 0.03 -0.38 -0.04 0.93 0.01 2r2sA1 ILE 179 HD13 -0.18 -0.02 -0.07 -0.04 0.88 0.57 2r2sA1 SER 180 H -0.05 0.00 0.06 -0.55 8.46 7.93 2r2sA1 SER 180 HA -0.03 -0.00 0.29 -0.75 4.49 3.99 2r2sA1 SER 180 HB2 0.02 -0.02 0.13 -0.04 3.95 4.04 2r2sA1 SER 180 HB3 0.06 0.10 0.11 -0.04 3.93 4.16 2r2sA1 GLY 181 H -0.00 0.03 0.01 -0.55 8.43 7.92 2r2sA1 GLY 181 HA2 -0.04 0.16 0.55 -0.51 4.01 4.16 2r2sA1 GLY 181 HA3 -0.03 -0.02 0.41 -0.51 4.01 3.86 2r2sA1 GLN 182 H -0.03 0.21 0.22 -0.55 8.47 8.32 2r2sA1 GLN 182 HA -0.08 0.19 1.05 -0.75 4.36 4.75 2r2sA1 GLN 182 HB2 -0.02 -0.04 0.02 -0.04 2.15 2.07 2r2sA1 GLN 182 HB3 -0.04 0.13 0.12 -0.04 2.02 2.19 2r2sA1 GLN 182 HG2 -0.05 -0.05 -0.25 -0.04 2.40 2.00 2r2sA1 GLN 182 HG3 -0.04 0.05 -0.20 -0.04 2.39 2.16 2r2sA1 GLN 182 HE21 0.05 0.25 -0.02 -0.04 6.97 7.20 2r2sA1 GLN 182 HE22 0.06 -0.11 -0.14 -0.04 7.69 7.45 2r2sA1 LEU 183 H -0.47 0.70 0.43 -0.55 8.37 8.49 2r2sA1 LEU 183 HA -0.24 0.17 0.97 -0.75 4.35 4.49 2r2sA1 LEU 183 HB2 -0.83 -0.02 -0.00 -0.04 1.64 0.75 2r2sA1 LEU 183 HB3 -0.44 0.08 -0.08 -0.04 1.64 1.16 2r2sA1 LEU 183 HG -0.07 -0.11 -0.36 -0.04 1.64 1.06 2r2sA1 LEU 183 HD13 -0.10 -0.01 -0.14 -0.04 0.93 0.64 2r2sA1 LEU 183 HD23 -0.10 -0.01 -0.27 -0.04 0.89 0.47 2r2sA1 THR 184 H -0.24 0.58 0.24 -0.55 8.28 8.31 2r2sA1 THR 184 HA -0.15 0.21 0.79 -0.75 4.39 4.49 2r2sA1 THR 184 HB -0.02 -0.10 -0.25 -0.04 4.32 3.90 2r2sA1 THR 184 HG23 -0.01 0.03 -0.30 -0.04 1.22 0.90 2r2sA1 TRP 185 H 0.44 0.14 0.09 -0.55 7.97 8.09 2r2sA1 TRP 185 HA 0.04 0.34 0.94 -0.75 4.62 5.18 2r2sA1 TRP 185 HB2 0.12 -0.01 0.06 -0.04 3.23 3.36 2r2sA1 TRP 185 HB3 0.04 0.03 0.12 -0.04 3.23 3.39 2r2sA1 TRP 185 HD1 0.28 0.01 0.01 -0.04 7.22 7.48 2r2sA1 TRP 185 HE1 0.15 0.08 -0.03 -0.04 10.20 10.36 2r2sA1 TRP 185 HE3 -0.11 0.10 -0.03 -0.04 7.59 7.51 2r2sA1 TRP 185 HZ2 -0.16 -0.03 -0.06 -0.04 7.44 7.14 2r2sA1 TRP 185 HZ3 -0.29 -0.01 -0.07 -0.04 7.13 6.71 2r2sA1 TRP 185 HH2 0.04 -0.03 -0.05 -0.04 7.19 7.10 2r2sA1 THR 186 H 0.20 0.52 0.32 -0.55 8.28 8.77 2r2sA1 THR 186 HA 0.11 0.14 0.82 -0.75 4.39 4.70 2r2sA1 THR 186 HB 0.05 -0.05 0.16 -0.04 4.32 4.43 2r2sA1 THR 186 HG23 0.01 0.02 -0.26 -0.04 1.22 0.95 2r2sA1 ARG 187 H 0.28 0.11 0.08 -0.55 8.46 8.38 2r2sA1 ARG 187 HA 0.15 0.13 0.87 -0.75 4.34 4.73 2r2sA1 ARG 187 HB2 0.26 -0.13 -0.04 -0.04 1.90 1.94 2r2sA1 ARG 187 HB3 0.24 0.14 0.02 -0.04 1.80 2.15 2r2sA1 ARG 187 HG2 0.10 -0.19 -0.33 -0.04 1.67 1.21 2r2sA1 ARG 187 HG3 0.09 0.05 -0.02 -0.04 1.67 1.75 2r2sA1 ARG 187 HD2 0.13 0.06 -0.31 -0.04 3.22 3.05 2r2sA1 ARG 187 HD3 0.10 0.07 -0.11 -0.04 3.22 3.23 2r2sA1 LEU 188 H 0.14 0.82 0.19 -0.55 8.37 8.97 2r2sA1 LEU 188 HA -0.07 0.01 0.30 -0.75 4.35 3.82 2r2sA1 LEU 188 HB2 0.08 0.10 0.11 -0.04 1.64 1.89 2r2sA1 LEU 188 HB3 0.05 -0.04 0.10 -0.04 1.64 1.71 2r2sA1 LEU 188 HG -0.16 -0.01 -0.06 -0.04 1.64 1.36 2r2sA1 LEU 188 HD13 0.09 0.00 -0.08 -0.04 0.93 0.90 2r2sA1 LEU 188 HD23 -0.15 -0.04 0.00 -0.04 0.89 0.65 2r2sA1 PRO 189 HA -0.36 0.10 0.66 -0.51 4.44 4.33 2r2sA1 PRO 189 HB2 -1.10 0.08 0.02 -0.04 2.28 1.25 2r2sA1 PRO 189 HB3 -1.52 0.09 0.07 -0.04 2.02 0.62 2r2sA1 PRO 189 HG2 -0.99 -0.09 -0.05 -0.04 2.03 0.86 2r2sA1 PRO 189 HG3 -1.72 0.07 0.02 -0.04 2.03 0.35 2r2sA1 PRO 189 HD2 -0.52 -0.03 0.14 -0.04 3.68 3.23 2r2sA1 PRO 189 HD3 -0.49 0.26 0.16 -0.04 3.65 3.53 2r2sA1 GLN 190 H -0.47 0.16 0.15 -0.55 8.47 7.76 2r2sA1 GLN 190 HA 0.04 0.01 0.51 -0.75 4.36 4.16 2r2sA1 GLN 190 HB2 -0.21 0.04 0.16 -0.04 2.15 2.10 2r2sA1 GLN 190 HB3 -0.11 0.03 0.01 -0.04 2.02 1.91 2r2sA1 GLN 190 HG2 -0.34 0.00 0.05 -0.04 2.40 2.07 2r2sA1 GLN 190 HG3 -0.18 0.06 0.05 -0.04 2.39 2.28 2r2sA1 GLN 190 HE21 -0.66 -0.02 0.01 -0.04 6.97 6.25 2r2sA1 GLN 190 HE22 -0.59 -0.03 -0.01 -0.04 7.69 7.02 2r2sA1 GLY 191 H -0.01 0.11 0.16 -0.55 8.43 8.14 2r2sA1 GLY 191 HA2 -0.03 -0.00 0.32 -0.51 4.01 3.79 2r2sA1 GLY 191 HA3 -0.05 0.18 0.55 -0.51 4.01 4.18 2r2sA1 PHE 192 H -0.07 0.25 -0.30 -0.55 8.34 7.67 2r2sA1 PHE 192 HA -0.13 0.14 0.72 -0.75 4.62 4.59 2r2sA1 PHE 192 HB2 -0.50 0.12 -0.06 -0.04 3.15 2.67 2r2sA1 PHE 192 HB3 -0.40 0.11 0.13 -0.04 3.06 2.86 2r2sA1 PHE 192 HD2 -0.17 0.02 -0.02 -0.04 7.28 7.07 2r2sA1 PHE 192 HE2 -0.01 0.09 -0.14 -0.04 7.38 7.28 2r2sA1 PHE 192 HZ 0.03 0.11 -0.12 -0.04 7.32 7.30 2r2sA1 LYS 193 H 0.01 0.24 0.10 -0.55 8.42 8.21 2r2sA1 LYS 193 HA -0.19 0.04 0.22 -0.75 4.32 3.63 2r2sA1 LYS 193 HB2 -0.12 0.01 0.13 -0.04 1.87 1.85 2r2sA1 LYS 193 HB3 -0.05 0.01 0.11 -0.04 1.79 1.82 2r2sA1 LYS 193 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.37 2r2sA1 LYS 193 HG3 -0.27 0.03 -0.33 -0.04 1.46 0.85 2r2sA1 LYS 193 HD2 -0.04 -0.05 -0.05 -0.04 1.69 1.50 2r2sA1 LYS 193 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.58 2r2sA1 LYS 193 HE2 0.11 -0.01 -0.02 -0.04 2.99 3.03 2r2sA1 LYS 193 HE3 0.00 -0.04 -0.21 -0.04 2.99 2.70 2r2sA1 ASN 194 H -1.63 0.05 -0.65 -0.55 8.53 5.76 2r2sA1 ASN 194 HA -0.39 0.20 1.01 -0.75 4.76 4.84 2r2sA1 ASN 194 HB2 -1.08 0.04 -0.09 -0.04 2.88 1.71 2r2sA1 ASN 194 HB3 -0.31 -0.05 0.06 -0.04 2.79 2.45 2r2sA1 ASN 194 HD21 -0.04 0.21 -0.09 -0.04 7.03 7.07 2r2sA1 ASN 194 HD22 -0.00 0.00 -0.10 -0.04 7.74 7.60 2r2sA1 SER 195 H -0.70 0.54 0.07 -0.55 8.46 7.82 2r2sA1 SER 195 HA -0.39 0.08 0.36 -0.75 4.49 3.79 2r2sA1 SER 195 HB2 -1.01 -0.00 0.12 -0.04 3.95 3.01 2r2sA1 SER 195 HB3 -1.80 -0.03 -0.02 -0.04 3.93 2.03 2r2sA1 PRO 196 HA 0.09 0.03 0.37 -0.51 4.44 4.43 2r2sA1 PRO 196 HB2 -0.11 0.04 -0.02 -0.04 2.28 2.15 2r2sA1 PRO 196 HB3 -0.03 0.03 0.01 -0.04 2.02 1.99 2r2sA1 PRO 196 HG2 -0.08 0.10 -0.03 -0.04 2.03 1.98 2r2sA1 PRO 196 HG3 0.10 0.01 0.00 -0.04 2.03 2.10 2r2sA1 PRO 196 HD2 -0.31 0.11 -0.30 -0.04 3.68 3.14 2r2sA1 PRO 196 HD3 -0.41 0.19 0.12 -0.04 3.65 3.50 2r2sA1 THR 197 H -0.16 0.20 -0.24 -0.55 8.28 7.52 2r2sA1 THR 197 HA -0.06 0.00 0.50 -0.75 4.39 4.07 2r2sA1 THR 197 HB -0.14 0.09 0.12 -0.04 4.32 4.35 2r2sA1 THR 197 HG23 -0.06 0.01 -0.16 -0.04 1.22 0.97 2r2sA1 LEU 198 H -0.13 0.72 -0.05 -0.55 8.37 8.36 2r2sA1 LEU 198 HA -0.03 0.01 0.37 -0.75 4.35 3.95 2r2sA1 LEU 198 HB2 -0.08 0.05 0.11 -0.04 1.64 1.68 2r2sA1 LEU 198 HB3 0.00 -0.00 -0.02 -0.04 1.64 1.58 2r2sA1 LEU 198 HG -0.09 0.06 0.03 -0.04 1.64 1.60 2r2sA1 LEU 198 HD13 0.11 -0.01 -0.14 -0.04 0.93 0.85 2r2sA1 LEU 198 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2r2sA1 PHE 199 H 0.05 0.60 -0.27 -0.55 8.34 8.16 2r2sA1 PHE 199 HA 0.01 0.07 0.37 -0.75 4.62 4.32 2r2sA1 PHE 199 HB2 0.06 0.06 0.03 -0.04 3.15 3.25 2r2sA1 PHE 199 HB3 0.06 0.02 0.07 -0.04 3.06 3.17 2r2sA1 PHE 199 HD2 0.07 -0.00 -0.23 -0.04 7.28 7.07 2r2sA1 PHE 199 HE2 0.03 0.18 -0.24 -0.04 7.38 7.31 2r2sA1 PHE 199 HZ -0.28 0.02 -0.11 -0.04 7.32 6.91 2r2sA1 ASP 200 H 0.06 0.45 -0.16 -0.55 8.40 8.20 2r2sA1 ASP 200 HA -0.10 -0.01 0.38 -0.75 4.63 4.16 2r2sA1 ASP 200 HB2 -0.01 0.07 0.19 -0.04 2.71 2.92 2r2sA1 ASP 200 HB3 0.01 0.05 0.18 -0.04 2.70 2.90 2r2sA1 GLU 201 H -0.02 0.51 -0.06 -0.55 8.60 8.48 2r2sA1 GLU 201 HA 0.03 -0.01 0.31 -0.75 4.29 3.87 2r2sA1 GLU 201 HB2 -0.02 0.12 0.09 -0.04 2.09 2.23 2r2sA1 GLU 201 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 2r2sA1 GLU 201 HG2 -0.01 -0.09 0.07 -0.04 2.34 2.27 2r2sA1 GLU 201 HG3 -0.02 0.50 0.15 -0.04 2.34 2.92 2r2sA1 ALA 202 H -0.11 0.44 -0.33 -0.55 8.40 7.84 2r2sA1 ALA 202 HA -0.05 -0.01 0.35 -0.75 4.34 3.88 2r2sA1 ALA 202 HB3 -0.16 0.05 0.09 -0.04 1.41 1.36 2r2sA1 LEU 203 H -0.50 0.66 -0.02 -0.55 8.37 7.96 2r2sA1 LEU 203 HA -0.31 -0.01 0.40 -0.75 4.35 3.69 2r2sA1 LEU 203 HB2 -0.96 0.03 0.06 -0.04 1.64 0.72 2r2sA1 LEU 203 HB3 -0.46 0.04 0.05 -0.04 1.64 1.22 2r2sA1 LEU 203 HG -0.36 -0.03 -0.18 -0.04 1.64 1.03 2r2sA1 LEU 203 HD13 -0.70 -0.02 -0.05 -0.04 0.93 0.13 2r2sA1 LEU 203 HD23 -0.25 -0.01 -0.11 -0.04 0.89 0.47 2r2sA1 HIS 204 H -0.10 0.75 -0.12 -0.55 8.41 8.40 2r2sA1 HIS 204 HA -0.07 -0.00 0.38 -0.75 4.63 4.19 2r2sA1 HIS 204 HB2 -0.07 0.11 0.08 -0.04 3.26 3.35 2r2sA1 HIS 204 HB3 -0.03 -0.03 -0.05 -0.04 3.20 3.04 2r2sA1 HIS 204 HD2 -0.02 -0.01 -0.00 -0.04 6.97 6.90 2r2sA1 HIS 204 HE1 0.00 0.06 -0.02 -0.04 7.75 7.75 2r2sA1 ARG 205 H 0.01 0.57 -0.23 -0.55 8.46 8.26 2r2sA1 ARG 205 HA 0.03 -0.03 0.42 -0.75 4.34 4.01 2r2sA1 ARG 205 HB2 -0.01 0.24 0.24 -0.04 1.90 2.34 2r2sA1 ARG 205 HB3 0.01 -0.05 -0.03 -0.04 1.80 1.70 2r2sA1 ARG 205 HG2 0.01 -0.07 0.05 -0.04 1.67 1.61 2r2sA1 ARG 205 HG3 0.01 0.06 0.02 -0.04 1.67 1.72 2r2sA1 ARG 205 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 2r2sA1 ARG 205 HD3 0.00 -0.06 -0.01 -0.04 3.22 3.12 2r2sA1 ASP 206 H -0.02 0.54 -0.04 -0.55 8.40 8.33 2r2sA1 ASP 206 HA 0.04 0.04 0.53 -0.75 4.63 4.48 2r2sA1 ASP 206 HB2 0.03 0.07 0.11 -0.04 2.71 2.88 2r2sA1 ASP 206 HB3 0.12 -0.04 0.04 -0.04 2.70 2.77 2r2sA1 LEU 207 H -0.02 0.49 -0.38 -0.55 8.37 7.91 2r2sA1 LEU 207 HA 0.03 0.14 0.89 -0.75 4.35 4.65 2r2sA1 LEU 207 HB2 -0.09 0.12 0.02 -0.04 1.64 1.65 2r2sA1 LEU 207 HB3 -0.07 -0.11 0.10 -0.04 1.64 1.52 2r2sA1 LEU 207 HG -0.17 0.10 -0.15 -0.04 1.64 1.38 2r2sA1 LEU 207 HD13 -0.26 -0.02 -0.13 -0.04 0.93 0.47 2r2sA1 LEU 207 HD23 -0.18 0.02 -0.13 -0.04 0.89 0.56 2r2sA1 ALA 208 H 0.05 0.39 -0.32 -0.55 8.40 7.98 2r2sA1 ALA 208 HA 0.08 0.07 0.45 -0.75 4.34 4.18 2r2sA1 ALA 208 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 2r2sA1 ASP 209 H 0.07 0.24 -0.10 -0.55 8.40 8.06 2r2sA1 ASP 209 HA 0.05 0.05 0.32 -0.75 4.63 4.29 2r2sA1 ASP 209 HB2 0.05 0.02 0.08 -0.04 2.71 2.81 2r2sA1 ASP 209 HB3 0.08 0.07 0.04 -0.04 2.70 2.85 2r2sA1 PHE 210 H 0.23 0.14 -0.58 -0.55 8.34 7.58 2r2sA1 PHE 210 HA 0.14 0.04 0.39 -0.75 4.62 4.44 2r2sA1 PHE 210 HB2 0.02 0.00 0.01 -0.04 3.15 3.14 2r2sA1 PHE 210 HB3 0.01 0.19 0.07 -0.04 3.06 3.29 2r2sA1 PHE 210 HD2 -0.01 0.06 -0.24 -0.04 7.28 7.05 2r2sA1 PHE 210 HE2 -0.20 -0.07 -0.25 -0.04 7.38 6.82 2r2sA1 PHE 210 HZ -0.31 -0.01 -0.11 -0.04 7.32 6.84 2r2sA1 ARG 211 H 0.25 0.51 -0.05 -0.55 8.46 8.62 2r2sA1 ARG 211 HA 0.14 0.02 0.27 -0.75 4.34 4.01 2r2sA1 ARG 211 HB2 0.09 0.14 0.17 -0.04 1.90 2.26 2r2sA1 ARG 211 HB3 0.07 -0.04 0.01 -0.04 1.80 1.81 2r2sA1 ARG 211 HG2 0.14 -0.06 0.05 -0.04 1.67 1.75 2r2sA1 ARG 211 HG3 0.18 0.21 0.12 -0.04 1.67 2.14 2r2sA1 ARG 211 HD2 0.10 -0.02 -0.02 -0.04 3.22 3.24 2r2sA1 ARG 211 HD3 0.09 -0.04 0.02 -0.04 3.22 3.25 2r2sA1 ILE 212 H 0.04 0.37 -0.48 -0.55 8.25 7.63 2r2sA1 ILE 212 HA -0.01 0.03 0.43 -0.75 4.18 3.88 2r2sA1 ILE 212 HB 0.01 0.07 0.09 -0.04 1.89 2.02 2r2sA1 ILE 212 HG12 0.00 -0.05 -0.02 -0.04 1.49 1.38 2r2sA1 ILE 212 HG13 -0.00 -0.03 0.03 -0.04 1.21 1.16 2r2sA1 ILE 212 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.66 2r2sA1 ILE 212 HD13 0.02 0.00 -0.08 -0.04 0.88 0.78 2r2sA1 GLN 213 H -0.07 0.49 -0.06 -0.55 8.47 8.29 2r2sA1 GLN 213 HA -0.19 0.01 0.49 -0.75 4.36 3.93 2r2sA1 GLN 213 HB2 -0.20 0.06 0.12 -0.04 2.15 2.08 2r2sA1 GLN 213 HB3 -0.38 -0.10 0.14 -0.04 2.02 1.64 2r2sA1 GLN 213 HG2 -0.09 -0.08 0.03 -0.04 2.40 2.23 2r2sA1 GLN 213 HG3 -0.04 0.32 0.12 -0.04 2.39 2.75 2r2sA1 GLN 213 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 2r2sA1 GLN 213 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 2r2sA1 HIS 214 H -0.13 0.37 -0.76 -0.55 8.41 7.34 2r2sA1 HIS 214 HA -0.13 0.05 0.73 -0.75 4.63 4.53 2r2sA1 HIS 214 HB2 -0.48 0.08 0.02 -0.04 3.26 2.84 2r2sA1 HIS 214 HB3 -0.20 -0.14 0.02 -0.04 3.20 2.84 2r2sA1 HIS 214 HD2 -1.05 0.18 -0.13 -0.04 6.97 5.92 2r2sA1 HIS 214 HE1 -0.07 -0.05 -0.05 -0.04 7.75 7.54 2r2sA1 PRO 215 HA 0.01 0.20 0.52 -0.51 4.44 4.65 2r2sA1 PRO 215 HB2 -0.00 -0.07 0.01 -0.04 2.28 2.18 2r2sA1 PRO 215 HB3 -0.00 0.00 0.14 -0.04 2.02 2.12 2r2sA1 PRO 215 HG2 -0.04 -0.05 0.07 -0.04 2.03 1.97 2r2sA1 PRO 215 HG3 -0.04 0.26 0.14 -0.04 2.03 2.35 2r2sA1 PRO 215 HD2 -0.06 -0.03 0.06 -0.04 3.68 3.61 2r2sA1 PRO 215 HD3 -0.13 0.21 -0.47 -0.04 3.65 3.22 2r2sA1 ASP 216 H 0.03 0.05 -0.38 -0.55 8.40 7.55 2r2sA1 ASP 216 HA 0.10 0.16 0.58 -0.75 4.63 4.72 2r2sA1 ASP 216 HB2 0.09 -0.10 0.19 -0.04 2.71 2.85 2r2sA1 ASP 216 HB3 0.05 -0.00 0.06 -0.04 2.70 2.77 2r2sA1 LEU 217 H 0.05 0.48 -0.45 -0.55 8.37 7.91 2r2sA1 LEU 217 HA 0.09 0.17 0.96 -0.75 4.35 4.81 2r2sA1 LEU 217 HB2 0.07 0.16 -0.05 -0.04 1.64 1.79 2r2sA1 LEU 217 HB3 0.08 -0.06 -0.02 -0.04 1.64 1.60 2r2sA1 LEU 217 HG 0.09 -0.10 -0.38 -0.04 1.64 1.20 2r2sA1 LEU 217 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.75 2r2sA1 LEU 217 HD23 0.11 0.01 -0.13 -0.04 0.89 0.83 2r2sA1 ILE 218 H -0.04 0.39 0.30 -0.55 8.25 8.35 2r2sA1 ILE 218 HA -0.06 0.22 1.01 -0.75 4.18 4.60 2r2sA1 ILE 218 HB -0.17 -0.07 0.17 -0.04 1.89 1.78 2r2sA1 ILE 218 HG12 -0.70 -0.07 -0.27 -0.04 1.49 0.41 2r2sA1 ILE 218 HG13 -0.43 -0.01 -0.03 -0.04 1.21 0.70 2r2sA1 ILE 218 HG23 -0.09 0.02 -0.10 -0.04 0.93 0.71 2r2sA1 ILE 218 HD13 -0.14 0.07 -0.01 -0.04 0.88 0.76 2r2sA1 LEU 219 H 0.01 0.25 0.12 -0.55 8.37 8.20 2r2sA1 LEU 219 HA -0.05 0.30 1.19 -0.75 4.35 5.03 2r2sA1 LEU 219 HB2 0.08 -0.04 -0.08 -0.04 1.64 1.55 2r2sA1 LEU 219 HB3 0.04 0.01 0.10 -0.04 1.64 1.75 2r2sA1 LEU 219 HG -0.08 0.01 -0.31 -0.04 1.64 1.21 2r2sA1 LEU 219 HD13 -0.14 0.02 -0.14 -0.04 0.93 0.62 2r2sA1 LEU 219 HD23 -0.15 -0.01 -0.10 -0.04 0.89 0.59 2r2sA1 LEU 220 H -0.11 1.10 0.42 -0.55 8.37 9.23 2r2sA1 LEU 220 HA 0.02 0.15 0.83 -0.75 4.35 4.59 2r2sA1 LEU 220 HB2 -0.20 0.01 0.11 -0.04 1.64 1.52 2r2sA1 LEU 220 HB3 0.06 -0.05 -0.12 -0.04 1.64 1.48 2r2sA1 LEU 220 HG 0.01 0.07 -0.09 -0.04 1.64 1.59 2r2sA1 LEU 220 HD13 -0.06 0.07 -0.31 -0.04 0.93 0.59 2r2sA1 LEU 220 HD23 -0.09 -0.01 -0.18 -0.04 0.89 0.57 2r2sA1 GLN 221 H 0.10 0.27 0.14 -0.55 8.47 8.43 2r2sA1 GLN 221 HA 0.03 0.18 0.91 -0.75 4.36 4.72 2r2sA1 GLN 221 HB2 -0.14 0.03 -0.24 -0.04 2.15 1.76 2r2sA1 GLN 221 HB3 -0.14 -0.00 0.06 -0.04 2.02 1.89 2r2sA1 GLN 221 HG2 -0.31 -0.08 -0.18 -0.04 2.40 1.79 2r2sA1 GLN 221 HG3 -0.22 0.04 -0.13 -0.04 2.39 2.03 2r2sA1 GLN 221 HE21 -0.35 0.04 -0.17 -0.04 6.97 6.45 2r2sA1 GLN 221 HE22 -0.26 -0.00 -0.19 -0.04 7.69 7.20 2r2sA1 TYR 222 H 0.16 0.58 -0.05 -0.55 8.29 8.43 2r2sA1 TYR 222 HA 0.05 0.14 0.73 -0.75 4.56 4.73 2r2sA1 TYR 222 HB2 0.04 0.06 -0.17 -0.04 3.06 2.95 2r2sA1 TYR 222 HB3 -0.01 -0.03 0.18 -0.04 2.98 3.07 2r2sA1 TYR 222 HD2 -0.02 0.05 0.05 -0.04 7.15 7.18 2r2sA1 TYR 222 HE2 -0.02 0.04 -0.12 -0.04 6.85 6.71 2r2sA1 VAL 223 H -0.09 0.18 -0.03 -0.55 8.24 7.75 2r2sA1 VAL 223 HA 0.14 0.07 0.28 -0.75 4.13 3.87 2r2sA1 VAL 223 HB -0.14 0.04 0.25 -0.04 2.12 2.23 2r2sA1 VAL 223 HG13 0.03 0.03 0.07 -0.04 0.97 1.06 2r2sA1 VAL 223 HG23 -0.50 0.01 -0.19 -0.04 0.95 0.24 2r2sA1 ASP 224 H -0.09 0.11 0.25 -0.55 8.40 8.12 2r2sA1 ASP 224 HA -0.03 0.13 0.49 -0.75 4.63 4.48 2r2sA1 ASP 224 HB2 -0.21 -0.01 0.22 -0.04 2.71 2.67 2r2sA1 ASP 224 HB3 -0.38 -0.06 0.15 -0.04 2.70 2.37 2r2sA1 ASP 225 H 0.05 0.45 -0.12 -0.55 8.40 8.23 2r2sA1 ASP 225 HA 0.09 0.19 0.93 -0.75 4.63 5.08 2r2sA1 ASP 225 HB2 0.13 0.06 0.19 -0.04 2.71 3.05 2r2sA1 ASP 225 HB3 0.12 -0.01 0.04 -0.04 2.70 2.81 2r2sA1 LEU 226 H 0.08 0.69 0.40 -0.55 8.37 8.99 2r2sA1 LEU 226 HA 0.04 0.34 1.06 -0.75 4.35 5.03 2r2sA1 LEU 226 HB2 -0.07 -0.07 0.04 -0.04 1.64 1.50 2r2sA1 LEU 226 HB3 -0.12 -0.00 -0.07 -0.04 1.64 1.40 2r2sA1 LEU 226 HG -0.07 -0.00 -0.32 -0.04 1.64 1.21 2r2sA1 LEU 226 HD13 -0.18 -0.02 -0.16 -0.04 0.93 0.54 2r2sA1 LEU 226 HD23 -0.14 0.02 -0.10 -0.04 0.89 0.63 2r2sA1 LEU 227 H -0.17 0.68 0.34 -0.55 8.37 8.67 2r2sA1 LEU 227 HA -0.32 0.27 1.08 -0.75 4.35 4.62 2r2sA1 LEU 227 HB2 -1.73 -0.03 -0.20 -0.04 1.64 -0.36 2r2sA1 LEU 227 HB3 -0.65 -0.04 0.05 -0.04 1.64 0.96 2r2sA1 LEU 227 HG -0.40 0.04 -0.05 -0.04 1.64 1.19 2r2sA1 LEU 227 HD13 -0.69 -0.02 -0.18 -0.04 0.93 0.01 2r2sA1 LEU 227 HD23 -0.25 0.01 -0.53 -0.04 0.89 0.07 2r2sA1 LEU 228 H -0.13 0.55 0.38 -0.55 8.37 8.62 2r2sA1 LEU 228 HA -0.05 0.37 1.06 -0.75 4.35 4.98 2r2sA1 LEU 228 HB2 -0.09 -0.03 -0.04 -0.04 1.64 1.44 2r2sA1 LEU 228 HB3 -0.05 -0.07 0.11 -0.04 1.64 1.59 2r2sA1 LEU 228 HG 0.05 -0.02 -0.27 -0.04 1.64 1.36 2r2sA1 LEU 228 HD13 0.08 0.06 -0.12 -0.04 0.93 0.90 2r2sA1 LEU 228 HD23 0.01 -0.02 -0.23 -0.04 0.89 0.61 2r2sA1 ALA 229 H 0.01 0.45 0.36 -0.55 8.40 8.67 2r2sA1 ALA 229 HA 0.23 0.39 1.04 -0.75 4.34 5.25 2r2sA1 ALA 229 HB3 0.14 0.01 -0.08 -0.04 1.41 1.44 2r2sA1 ALA 230 H 0.28 0.59 0.26 -0.55 8.40 8.98 2r2sA1 ALA 230 HA 0.51 0.28 0.90 -0.75 4.34 5.28 2r2sA1 ALA 230 HB3 0.15 -0.04 -0.05 -0.04 1.41 1.43 2r2sA1 THR 231 H 0.11 0.19 0.20 -0.55 8.28 8.22 2r2sA1 THR 231 HA 0.01 0.26 0.65 -0.75 4.39 4.55 2r2sA1 THR 231 HB -0.01 -0.15 0.22 -0.04 4.32 4.34 2r2sA1 THR 231 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.16 2r2sA1 SER 232 H 0.01 0.05 0.15 -0.55 8.46 8.12 2r2sA1 SER 232 HA -0.12 0.31 0.95 -0.75 4.49 4.87 2r2sA1 SER 232 HB2 -0.18 -0.12 0.11 -0.04 3.95 3.73 2r2sA1 SER 232 HB3 -0.05 0.17 0.09 -0.04 3.93 4.09 2r2sA1 GLU 233 H -1.29 0.27 0.15 -0.55 8.60 7.18 2r2sA1 GLU 233 HA -1.09 0.10 0.32 -0.75 4.29 2.86 2r2sA1 GLU 233 HB2 -3.64 0.08 0.08 -0.04 2.09 -1.44 2r2sA1 GLU 233 HB3 -0.99 -0.01 0.04 -0.04 1.99 0.98 2r2sA1 GLU 233 HG2 -0.38 -0.04 -0.03 -0.04 2.34 1.85 2r2sA1 GLU 233 HG3 -0.54 0.05 0.00 -0.04 2.34 1.81 2r2sA1 LEU 234 H -0.34 -0.00 -0.44 -0.55 8.37 7.04 2r2sA1 LEU 234 HA -0.11 0.15 0.43 -0.75 4.35 4.07 2r2sA1 LEU 234 HB2 -0.12 0.03 0.05 -0.04 1.64 1.57 2r2sA1 LEU 234 HB3 -0.09 -0.06 0.05 -0.04 1.64 1.49 2r2sA1 LEU 234 HG -0.03 -0.01 -0.20 -0.04 1.64 1.37 2r2sA1 LEU 234 HD13 -0.04 0.02 0.01 -0.04 0.93 0.88 2r2sA1 LEU 234 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.80 2r2sA1 ASP 235 H -0.10 0.05 -0.08 -0.55 8.40 7.72 2r2sA1 ASP 235 HA 0.02 0.09 0.43 -0.75 4.63 4.42 2r2sA1 ASP 235 HB2 0.00 -0.06 0.22 -0.04 2.71 2.83 2r2sA1 ASP 235 HB3 0.05 0.10 -0.03 -0.04 2.70 2.78 2r2sA1 CYS 236 H -0.05 0.58 -0.14 -0.55 8.50 8.34 2r2sA1 CYS 236 HA 0.07 0.03 0.18 -0.75 4.58 4.11 2r2sA1 CYS 236 HB2 0.09 0.02 -0.07 -0.04 2.97 2.97 2r2sA1 CYS 236 HB3 -0.05 0.13 -0.01 -0.04 2.97 3.00 2r2sA1 GLN 237 H 0.02 0.34 -0.58 -0.55 8.47 7.70 2r2sA1 GLN 237 HA 0.25 0.03 0.48 -0.75 4.36 4.37 2r2sA1 GLN 237 HB2 0.14 0.09 0.10 -0.04 2.15 2.44 2r2sA1 GLN 237 HB3 0.46 -0.03 0.00 -0.04 2.02 2.41 2r2sA1 GLN 237 HG2 0.20 -0.07 -0.02 -0.04 2.40 2.47 2r2sA1 GLN 237 HG3 0.01 0.55 0.17 -0.04 2.39 3.09 2r2sA1 GLN 237 HE21 0.12 -0.02 -0.02 -0.04 6.97 7.01 2r2sA1 GLN 237 HE22 0.17 0.02 -0.02 -0.04 7.69 7.82 2r2sA1 GLN 238 H 0.09 0.50 0.07 -0.55 8.47 8.58 2r2sA1 GLN 238 HA 0.14 0.02 0.46 -0.75 4.36 4.22 2r2sA1 GLN 238 HB2 0.07 0.04 0.17 -0.04 2.15 2.38 2r2sA1 GLN 238 HB3 0.09 -0.02 0.06 -0.04 2.02 2.10 2r2sA1 GLN 238 HG2 0.06 0.06 0.10 -0.04 2.40 2.58 2r2sA1 GLN 238 HG3 0.03 -0.08 -0.03 -0.04 2.39 2.27 2r2sA1 GLN 238 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 2r2sA1 GLN 238 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.60 2r2sA1 GLY 239 H 0.08 0.89 -0.21 -0.55 8.43 8.63 2r2sA1 GLY 239 HA2 -0.03 0.03 0.33 -0.51 4.01 3.84 2r2sA1 GLY 239 HA3 0.05 0.05 0.15 -0.51 4.01 3.75 2r2sA1 THR 240 H 0.06 0.57 -0.13 -0.55 8.28 8.23 2r2sA1 THR 240 HA -0.10 -0.01 0.30 -0.75 4.39 3.82 2r2sA1 THR 240 HB -0.07 0.12 0.13 -0.04 4.32 4.45 2r2sA1 THR 240 HG23 -0.48 -0.03 -0.11 -0.04 1.22 0.56 2r2sA1 ARG 241 H 0.21 0.42 -0.48 -0.55 8.46 8.07 2r2sA1 ARG 241 HA -0.28 0.02 0.46 -0.75 4.34 3.79 2r2sA1 ARG 241 HB2 0.20 0.14 0.15 -0.04 1.90 2.35 2r2sA1 ARG 241 HB3 0.36 -0.03 -0.02 -0.04 1.80 2.07 2r2sA1 ARG 241 HG2 0.59 -0.06 -0.03 -0.04 1.67 2.13 2r2sA1 ARG 241 HG3 0.52 0.32 0.06 -0.04 1.67 2.54 2r2sA1 ARG 241 HD2 0.16 -0.01 -0.00 -0.04 3.22 3.33 2r2sA1 ARG 241 HD3 0.22 -0.01 -0.03 -0.04 3.22 3.35 2r2sA1 ALA 242 H 0.09 0.52 0.01 -0.55 8.40 8.47 2r2sA1 ALA 242 HA 0.13 0.01 0.38 -0.75 4.34 4.10 2r2sA1 ALA 242 HB3 0.10 0.03 0.09 -0.04 1.41 1.59 2r2sA1 LEU 243 H 0.03 0.62 -0.28 -0.55 8.37 8.19 2r2sA1 LEU 243 HA -0.49 0.01 0.32 -0.75 4.35 3.44 2r2sA1 LEU 243 HB2 -0.40 0.02 -0.03 -0.04 1.64 1.18 2r2sA1 LEU 243 HB3 -0.22 0.09 0.06 -0.04 1.64 1.52 2r2sA1 LEU 243 HG -0.33 -0.00 -0.37 -0.04 1.64 0.90 2r2sA1 LEU 243 HD13 -0.63 -0.01 -0.07 -0.04 0.93 0.17 2r2sA1 LEU 243 HD23 -0.26 -0.01 -0.15 -0.04 0.89 0.42 2r2sA1 LEU 244 H -0.32 0.70 -0.05 -0.55 8.37 8.15 2r2sA1 LEU 244 HA -0.41 -0.03 0.39 -0.75 4.35 3.54 2r2sA1 LEU 244 HB2 -1.05 0.07 0.19 -0.04 1.64 0.82 2r2sA1 LEU 244 HB3 -0.81 -0.05 -0.02 -0.04 1.64 0.72 2r2sA1 LEU 244 HG -0.37 0.16 0.07 -0.04 1.64 1.47 2r2sA1 LEU 244 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.78 2r2sA1 LEU 244 HD23 -0.79 -0.03 -0.07 -0.04 0.89 -0.04 2r2sA1 GLN 245 H -0.31 0.90 -0.13 -0.55 8.47 8.39 2r2sA1 GLN 245 HA 0.09 -0.02 0.38 -0.75 4.36 4.06 2r2sA1 GLN 245 HB2 0.18 0.01 0.07 -0.04 2.15 2.37 2r2sA1 GLN 245 HB3 0.07 0.11 0.13 -0.04 2.02 2.29 2r2sA1 GLN 245 HG2 0.15 -0.05 -0.02 -0.04 2.40 2.44 2r2sA1 GLN 245 HG3 0.10 -0.01 -0.12 -0.04 2.39 2.32 2r2sA1 GLN 245 HE21 0.12 -0.01 0.03 -0.04 6.97 7.07 2r2sA1 GLN 245 HE22 0.08 -0.02 0.12 -0.04 7.69 7.83 2r2sA1 THR 246 H -0.04 0.59 -0.22 -0.55 8.28 8.05 2r2sA1 THR 246 HA 0.04 -0.01 0.40 -0.75 4.39 4.06 2r2sA1 THR 246 HB -0.10 0.09 0.18 -0.04 4.32 4.45 2r2sA1 THR 246 HG23 0.04 -0.03 -0.12 -0.04 1.22 1.06 2r2sA1 LEU 247 H -0.14 0.75 0.01 -0.55 8.37 8.44 2r2sA1 LEU 247 HA 0.08 -0.05 0.36 -0.75 4.35 3.99 2r2sA1 LEU 247 HB2 -0.18 0.05 0.15 -0.04 1.64 1.62 2r2sA1 LEU 247 HB3 -0.04 0.01 -0.14 -0.04 1.64 1.42 2r2sA1 LEU 247 HG -0.23 0.16 -0.04 -0.04 1.64 1.49 2r2sA1 LEU 247 HD13 -0.21 -0.04 -0.18 -0.04 0.93 0.46 2r2sA1 LEU 247 HD23 -0.13 -0.02 -0.11 -0.04 0.89 0.59 2r2sA1 GLY 248 H -0.10 0.50 -0.07 -0.55 8.43 8.22 2r2sA1 GLY 248 HA2 -0.03 0.35 0.36 -0.51 4.01 4.18 2r2sA1 GLY 248 HA3 -0.03 -0.10 0.03 -0.51 4.01 3.40 2r2sA1 ASN 249 H 0.00 0.44 -0.36 -0.55 8.53 8.08 2r2sA1 ASN 249 HA 0.01 -0.03 0.40 -0.75 4.76 4.39 2r2sA1 ASN 249 HB2 0.03 0.10 0.30 -0.04 2.88 3.27 2r2sA1 ASN 249 HB3 0.03 -0.09 0.02 -0.04 2.79 2.70 2r2sA1 ASN 249 HD21 0.05 -0.08 -0.02 -0.04 7.03 6.94 2r2sA1 ASN 249 HD22 0.04 -0.04 -0.01 -0.04 7.74 7.69 2r2sA1 LEU 250 H 0.02 0.74 0.11 -0.55 8.37 8.69 2r2sA1 LEU 250 HA -0.03 -0.06 0.47 -0.75 4.35 3.98 2r2sA1 LEU 250 HB2 0.14 0.05 0.12 -0.04 1.64 1.91 2r2sA1 LEU 250 HB3 0.05 -0.14 0.10 -0.04 1.64 1.60 2r2sA1 LEU 250 HG 0.05 0.22 0.16 -0.04 1.64 2.03 2r2sA1 LEU 250 HD13 0.10 -0.04 -0.03 -0.04 0.93 0.92 2r2sA1 LEU 250 HD23 0.04 -0.04 0.06 -0.04 0.89 0.91 2r2sA1 GLY 251 H -0.08 0.41 -0.44 -0.55 8.43 7.78 2r2sA1 GLY 251 HA2 -0.10 0.14 0.29 -0.51 4.01 3.82 2r2sA1 GLY 251 HA3 -0.24 0.26 0.90 -0.51 4.01 4.42 2r2sA1 TYR 252 H -0.03 0.55 0.09 -0.55 8.29 8.35 2r2sA1 TYR 252 HA 0.04 0.11 0.84 -0.75 4.56 4.80 2r2sA1 TYR 252 HB2 -0.03 -0.02 -0.07 -0.04 3.06 2.90 2r2sA1 TYR 252 HB3 0.03 -0.08 -0.07 -0.04 2.98 2.82 2r2sA1 TYR 252 HD2 0.07 0.03 -0.07 -0.04 7.15 7.14 2r2sA1 TYR 252 HE2 0.09 0.00 -0.11 -0.04 6.85 6.79 2r2sA1 ARG 253 H 0.16 0.16 0.12 -0.55 8.46 8.33 2r2sA1 ARG 253 HA 0.02 0.45 0.72 -0.75 4.34 4.77 2r2sA1 ARG 253 HB2 0.08 -0.07 -0.02 -0.04 1.90 1.85 2r2sA1 ARG 253 HB3 0.10 -0.19 -0.33 -0.04 1.80 1.35 2r2sA1 ARG 253 HG2 0.07 -0.08 -0.48 -0.04 1.67 1.14 2r2sA1 ARG 253 HG3 0.08 0.10 -0.29 -0.04 1.67 1.52 2r2sA1 ARG 253 HD2 0.08 -0.13 -0.58 -0.04 3.22 2.55 2r2sA1 ARG 253 HD3 0.03 0.23 -0.37 -0.04 3.22 3.07 2r2sA1 ALA 254 H 0.01 0.65 0.36 -0.55 8.40 8.87 2r2sA1 ALA 254 HA 0.05 0.14 0.99 -0.75 4.34 4.76 2r2sA1 ALA 254 HB3 -0.04 0.01 -0.08 -0.04 1.41 1.26 2r2sA1 SER 255 H 0.10 0.71 0.26 -0.55 8.46 8.98 2r2sA1 SER 255 HA 0.16 -0.08 0.59 -0.75 4.49 4.40 2r2sA1 SER 255 HB2 0.05 0.03 0.07 -0.04 3.95 4.06 2r2sA1 SER 255 HB3 0.06 0.13 0.15 -0.04 3.93 4.23 2r2sA1 ALA 256 H 0.27 0.11 0.31 -0.55 8.40 8.54 2r2sA1 ALA 256 HA -0.23 0.10 0.29 -0.75 4.34 3.74 2r2sA1 ALA 256 HB3 -0.78 0.00 0.09 -0.04 1.41 0.68 2r2sA1 LYS 257 H -0.02 -0.06 -0.25 -0.55 8.42 7.53 2r2sA1 LYS 257 HA -0.07 0.06 0.33 -0.75 4.32 3.89 2r2sA1 LYS 257 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.87 2r2sA1 LYS 257 HB3 -0.00 -0.16 0.11 -0.04 1.79 1.70 2r2sA1 LYS 257 HG2 -0.01 0.00 0.00 -0.04 1.46 1.42 2r2sA1 LYS 257 HG3 -0.02 0.05 -0.10 -0.04 1.46 1.36 2r2sA1 LYS 257 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.61 2r2sA1 LYS 257 HD3 -0.02 0.01 0.00 -0.04 1.68 1.64 2r2sA1 LYS 257 HE2 -0.05 0.03 0.08 -0.04 2.99 3.02 2r2sA1 LYS 257 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.92 2r2sA1 LYS 258 H 0.01 0.01 -0.11 -0.55 8.42 7.77 2r2sA1 LYS 258 HA -0.00 0.15 0.59 -0.75 4.32 4.30 2r2sA1 LYS 258 HB2 0.01 0.02 0.21 -0.04 1.87 2.07 2r2sA1 LYS 258 HB3 -0.00 -0.01 0.08 -0.04 1.79 1.82 2r2sA1 LYS 258 HG2 0.00 -0.12 0.08 -0.04 1.46 1.38 2r2sA1 LYS 258 HG3 0.02 0.05 0.06 -0.04 1.46 1.55 2r2sA1 LYS 258 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 2r2sA1 LYS 258 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 2r2sA1 LYS 258 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 2r2sA1 LYS 258 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 2r2sA1 ALA 259 H -0.01 0.55 -0.22 -0.55 8.40 8.17 2r2sA1 ALA 259 HA 0.05 0.21 0.98 -0.75 4.34 4.83 2r2sA1 ALA 259 HB3 0.10 0.03 -0.00 -0.04 1.41 1.49 2r2sA1 GLN 260 H 0.01 0.61 0.29 -0.55 8.47 8.83 2r2sA1 GLN 260 HA -0.01 0.15 0.91 -0.75 4.36 4.66 2r2sA1 GLN 260 HB2 0.02 -0.13 0.19 -0.04 2.15 2.19 2r2sA1 GLN 260 HB3 0.02 0.02 0.01 -0.04 2.02 2.03 2r2sA1 GLN 260 HG2 0.02 0.07 -0.13 -0.04 2.40 2.31 2r2sA1 GLN 260 HG3 0.02 0.01 -0.37 -0.04 2.39 2.01 2r2sA1 GLN 260 HE21 0.06 0.40 0.12 -0.04 6.97 7.51 2r2sA1 GLN 260 HE22 0.05 0.04 -0.03 -0.04 7.69 7.70 2r2sA1 ILE 261 H -0.05 0.24 0.12 -0.55 8.25 8.01 2r2sA1 ILE 261 HA -0.14 0.12 1.22 -0.75 4.18 4.62 2r2sA1 ILE 261 HB -0.29 0.01 0.08 -0.04 1.89 1.65 2r2sA1 ILE 261 HG12 -0.32 0.04 -0.13 -0.04 1.49 1.04 2r2sA1 ILE 261 HG13 -0.17 -0.04 -0.35 -0.04 1.21 0.61 2r2sA1 ILE 261 HG23 -0.80 -0.00 -0.15 -0.04 0.93 -0.06 2r2sA1 ILE 261 HD13 -0.73 -0.00 -0.08 -0.04 0.88 0.03 2r2sA1 CYS 262 H -0.05 0.10 0.20 -0.55 8.50 8.20 2r2sA1 CYS 262 HA 0.16 0.06 0.38 -0.75 4.58 4.43 2r2sA1 CYS 262 HB2 0.09 0.07 0.05 -0.04 2.97 3.14 2r2sA1 CYS 262 HB3 0.10 -0.05 0.05 -0.04 2.97 3.03 2r2sA1 GLN 263 H 0.16 0.40 0.30 -0.55 8.47 8.79 2r2sA1 GLN 263 HA 0.13 0.15 0.75 -0.75 4.36 4.63 2r2sA1 GLN 263 HB2 0.07 -0.03 -0.23 -0.04 2.15 1.92 2r2sA1 GLN 263 HB3 0.03 -0.02 0.16 -0.04 2.02 2.15 2r2sA1 GLN 263 HG2 0.07 -0.06 -1.31 -0.04 2.40 1.06 2r2sA1 GLN 263 HG3 0.05 -0.08 -0.30 -0.04 2.39 2.03 2r2sA1 GLN 263 HE21 0.06 -0.15 0.10 -0.04 6.97 6.94 2r2sA1 GLN 263 HE22 0.09 0.67 0.11 -0.04 7.69 8.52 2r2sA1 LYS 264 H -0.18 0.12 0.24 -0.55 8.42 8.04 2r2sA1 LYS 264 HA -0.87 0.58 1.06 -0.75 4.32 4.34 2r2sA1 LYS 264 HB2 -0.40 -0.04 0.08 -0.04 1.87 1.46 2r2sA1 LYS 264 HB3 -0.63 0.02 0.23 -0.04 1.79 1.36 2r2sA1 LYS 264 HG2 -1.90 0.07 -0.30 -0.04 1.46 -0.71 2r2sA1 LYS 264 HG3 -0.86 -0.05 -0.06 -0.04 1.46 0.45 2r2sA1 LYS 264 HD2 -1.64 -0.06 -0.04 -0.04 1.69 -0.09 2r2sA1 LYS 264 HD3 -0.63 -0.02 0.02 -0.04 1.68 1.00 2r2sA1 LYS 264 HE2 -0.80 0.04 0.08 -0.04 2.99 2.27 2r2sA1 LYS 264 HE3 -2.05 0.02 -0.21 -0.04 2.99 0.71 2r2sA1 GLN 265 H -0.06 -0.02 0.11 -0.55 8.47 7.96 2r2sA1 GLN 265 HA 0.09 0.71 1.02 -0.75 4.36 5.43 2r2sA1 GLN 265 HB2 -0.03 -0.02 0.01 -0.04 2.15 2.07 2r2sA1 GLN 265 HB3 -0.01 -0.07 0.18 -0.04 2.02 2.08 2r2sA1 GLN 265 HG2 0.03 -0.02 -0.27 -0.04 2.40 2.10 2r2sA1 GLN 265 HG3 0.02 0.04 -0.07 -0.04 2.39 2.34 2r2sA1 GLN 265 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.88 2r2sA1 GLN 265 HE22 0.01 -0.01 -0.11 -0.04 7.69 7.54 2r2sA1 VAL 266 H 0.15 0.53 0.20 -0.55 8.24 8.57 2r2sA1 VAL 266 HA 0.07 0.12 0.71 -0.75 4.13 4.27 2r2sA1 VAL 266 HB 0.06 0.06 -0.13 -0.04 2.12 2.07 2r2sA1 VAL 266 HG13 0.15 -0.02 -0.47 -0.04 0.97 0.59 2r2sA1 VAL 266 HG23 0.07 0.01 -0.24 -0.04 0.95 0.75 2r2sA1 LYS 267 H 0.05 0.17 0.09 -0.55 8.42 8.18 2r2sA1 LYS 267 HA 0.05 0.21 0.81 -0.75 4.32 4.64 2r2sA1 LYS 267 HB2 0.02 -0.02 0.02 -0.04 1.87 1.85 2r2sA1 LYS 267 HB3 0.03 0.00 0.12 -0.04 1.79 1.90 2r2sA1 LYS 267 HG2 0.00 0.06 -0.20 -0.04 1.46 1.29 2r2sA1 LYS 267 HG3 -0.00 -0.00 -0.10 -0.04 1.46 1.31 2r2sA1 LYS 267 HD2 0.01 0.02 -0.19 -0.04 1.69 1.49 2r2sA1 LYS 267 HD3 0.02 0.03 -0.79 -0.04 1.68 0.90 2r2sA1 LYS 267 HE2 -0.05 -0.02 -0.17 -0.04 2.99 2.72 2r2sA1 LYS 267 HE3 -0.03 0.06 -0.12 -0.04 2.99 2.86 2r2sA1 TYR 268 H 0.12 0.78 0.31 -0.55 8.29 8.95 2r2sA1 TYR 268 HA -0.02 0.13 0.81 -0.75 4.56 4.72 2r2sA1 TYR 268 HB2 -0.07 0.03 -0.31 -0.04 3.06 2.67 2r2sA1 TYR 268 HB3 -0.08 0.03 -0.07 -0.04 2.98 2.82 2r2sA1 TYR 268 HD2 -0.07 0.02 -0.13 -0.04 7.15 6.92 2r2sA1 TYR 268 HE2 -0.05 -0.00 -0.34 -0.04 6.85 6.42 2r2sA1 LEU 269 H -0.44 0.21 0.07 -0.55 8.37 7.66 2r2sA1 LEU 269 HA -0.30 0.03 0.29 -0.75 4.35 3.62 2r2sA1 LEU 269 HB2 -0.28 0.13 -0.21 -0.04 1.64 1.24 2r2sA1 LEU 269 HB3 -0.27 -0.02 0.18 -0.04 1.64 1.49 2r2sA1 LEU 269 HG -2.08 -0.01 -0.17 -0.04 1.64 -0.65 2r2sA1 LEU 269 HD13 -0.40 0.01 -0.09 -0.04 0.93 0.41 2r2sA1 LEU 269 HD23 -0.36 0.01 0.04 -0.04 0.89 0.53 2r2sA1 GLY 270 H -0.08 0.02 -0.63 -0.55 8.43 7.20 2r2sA1 GLY 270 HA2 -0.12 -0.03 0.18 -0.51 4.01 3.54 2r2sA1 GLY 270 HA3 -0.21 0.13 0.55 -0.51 4.01 3.98 2r2sA1 TYR 271 H 0.09 0.74 -0.12 -0.55 8.29 8.44 2r2sA1 TYR 271 HA -0.04 0.13 0.85 -0.75 4.56 4.75 2r2sA1 TYR 271 HB2 -0.05 0.14 0.00 -0.04 3.06 3.11 2r2sA1 TYR 271 HB3 -0.05 -0.04 -0.04 -0.04 2.98 2.80 2r2sA1 TYR 271 HD2 -0.09 -0.01 -0.10 -0.04 7.15 6.91 2r2sA1 TYR 271 HE2 -0.05 -0.03 -0.06 -0.04 6.85 6.66 2r2sA1 LEU 272 H 0.08 0.17 0.10 -0.55 8.37 8.17 2r2sA1 LEU 272 HA 0.04 0.10 0.83 -0.75 4.35 4.57 2r2sA1 LEU 272 HB2 0.01 -0.01 -0.03 -0.04 1.64 1.57 2r2sA1 LEU 272 HB3 0.03 -0.00 0.04 -0.04 1.64 1.67 2r2sA1 LEU 272 HG 0.03 0.07 -0.25 -0.04 1.64 1.45 2r2sA1 LEU 272 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.77 2r2sA1 LEU 272 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.70 2r2sA1 LEU 273 H 0.04 0.66 0.20 -0.55 8.37 8.72 2r2sA1 LEU 273 HA 0.01 0.41 0.89 -0.75 4.35 4.90 2r2sA1 LEU 273 HB2 -0.12 0.06 0.18 -0.04 1.64 1.73 2r2sA1 LEU 273 HB3 -0.19 -0.01 -0.06 -0.04 1.64 1.35 2r2sA1 LEU 273 HG -0.19 0.12 -0.14 -0.04 1.64 1.39 2r2sA1 LEU 273 HD13 0.01 0.01 -0.40 -0.04 0.93 0.51 2r2sA1 LEU 273 HD23 -0.48 -0.00 -0.16 -0.04 0.89 0.21 2r2sA1 LYS 274 H 0.05 0.21 0.24 -0.55 8.42 8.36 2r2sA1 LYS 274 HA 0.04 0.32 1.00 -0.75 4.32 4.92 2r2sA1 LYS 274 HB2 0.02 -0.01 -0.17 -0.04 1.87 1.67 2r2sA1 LYS 274 HB3 0.01 -0.01 0.15 -0.04 1.79 1.90 2r2sA1 LYS 274 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.35 2r2sA1 LYS 274 HG3 -0.02 0.03 -0.13 -0.04 1.46 1.30 2r2sA1 LYS 274 HD2 -0.03 0.15 0.13 -0.04 1.69 1.90 2r2sA1 LYS 274 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 2r2sA1 LYS 274 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2r2sA1 LYS 274 HE3 -0.06 0.01 -0.04 -0.04 2.99 2.87 2r2sA1 GLU 275 H -0.03 0.50 0.21 -0.55 8.60 8.72 2r2sA1 GLU 275 HA -0.09 0.07 0.39 -0.75 4.29 3.90 2r2sA1 GLU 275 HB2 -0.02 0.15 0.07 -0.04 2.09 2.24 2r2sA1 GLU 275 HB3 -0.05 -0.01 0.16 -0.04 1.99 2.05 2r2sA1 GLU 275 HG2 -0.07 -0.01 -0.02 -0.04 2.34 2.20 2r2sA1 GLU 275 HG3 -0.07 -0.09 -0.24 -0.04 2.34 1.90 2r2sA1 GLY 276 H 0.08 -0.22 -0.91 -0.55 8.43 6.84 2r2sA1 GLY 276 HA2 0.04 0.06 0.14 -0.51 4.01 3.74 2r2sA1 GLY 276 HA3 0.03 0.19 0.82 -0.51 4.01 4.54 2r2sA1 GLN 277 H 0.02 -0.23 0.11 -0.55 8.47 7.83 2r2sA1 GLN 277 HA -0.00 0.15 0.86 -0.75 4.36 4.61 2r2sA1 GLN 277 HB2 0.02 -0.08 0.19 -0.04 2.15 2.23 2r2sA1 GLN 277 HB3 0.01 -0.07 0.07 -0.04 2.02 1.99 2r2sA1 GLN 277 HG2 0.00 0.22 0.04 -0.04 2.40 2.63 2r2sA1 GLN 277 HG3 0.00 -0.09 0.00 -0.04 2.39 2.27 2r2sA1 GLN 277 HE21 -0.00 0.03 -0.05 -0.04 6.97 6.91 2r2sA1 GLN 277 HE22 0.00 -0.10 0.00 -0.04 7.69 7.56 2r2sA1 ARG 278 H 0.02 0.05 0.07 -0.55 8.46 8.05 2r2sA1 ARG 278 HA 0.10 0.02 0.19 -0.75 4.34 3.90 2r2sA1 ARG 278 HB2 0.09 0.64 0.21 -0.04 1.90 2.81 2r2sA1 ARG 278 HB3 0.29 -0.09 0.13 -0.04 1.80 2.08 2r2sA1 ARG 278 HG2 0.07 -0.02 0.01 -0.04 1.67 1.70 2r2sA1 ARG 278 HG3 0.05 0.02 -0.20 -0.04 1.67 1.50 2r2sA1 ARG 278 HD2 0.02 0.01 0.01 -0.04 3.22 3.23 2r2sA1 ARG 278 HD3 0.05 -0.48 0.14 -0.04 3.22 2.89