============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 1 1.000 16.191 -21.835 -5.770 -99.200 -91.000 TYR 19 0.840 9.640 1.764 -6.861 -99.200 -91.000 TRP 26 1.040 8.916 10.502 -7.268 -99.200 -91.000 TRP6 26 1.020 9.320 8.822 -5.662 -99.200 -91.000 TRP 39 1.040 6.411 12.276 1.416 -99.200 -91.000 TRP6 39 1.020 4.181 11.469 1.388 -99.200 -91.000 PHE 45 1.000 5.104 -0.176 3.619 -99.200 -91.000 TYR 50 0.840 10.131 7.997 3.426 -99.200 -91.000 TYR 57 0.840 31.096 16.714 -4.981 -99.200 -91.000 TRP 64 1.040 28.959 -1.942 -6.936 -99.200 -91.000 TRP6 64 1.020 26.620 -2.223 -6.875 -99.200 -91.000 TRP 76 1.040 29.647 2.859 4.254 -99.200 -91.000 TRP6 76 1.020 27.537 3.679 3.561 -99.200 -91.000 PHE 83 1.000 24.913 -7.075 3.430 -99.200 -91.000 PHE 113 1.000 14.648 -4.180 7.782 -99.200 -91.000 TYR 122 0.840 19.571 -0.902 -15.355 -99.200 -91.000 HIS 133 0.900 8.677 -9.030 1.420 -99.200 -91.000 HIS 136 0.900 17.281 -19.073 3.096 -99.200 -91.000 PHE 145 1.000 18.727 -8.262 16.070 -99.200 -91.000 PHE 149 1.000 8.135 -9.170 6.853 -99.200 -91.000 HIS 151 0.900 6.761 -4.215 0.941 -99.200 -91.000 PHE 156 1.000 17.956 2.586 -10.214 -99.200 -91.000 PHE 170 1.000 14.074 5.211 -6.006 -99.200 -91.000 PHE 171 1.000 17.219 4.279 2.778 -99.200 -91.000 HIS 172 0.900 8.720 0.364 -1.629 -99.200 -91.000 TYR 178 0.840 2.678 -5.618 17.580 -99.200 -91.000 PHE 187 1.000 14.739 5.507 11.108 -99.200 -91.000 PHE 188 1.000 11.657 4.440 7.188 -99.200 -91.000 PHE 195 1.000 22.452 5.325 2.055 -99.200 -91.000 TYR 196 0.840 22.066 10.002 -0.863 -99.200 -91.000 PHE 206 1.000 37.374 3.772 -0.065 -99.200 -91.000 HIS 207 0.900 38.196 10.106 -3.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r55A1 PHE 2 HA -0.01 0.02 0.21 -0.75 4.62 4.08 2r55A1 PHE 2 HB2 -0.01 0.06 0.06 -0.04 3.15 3.22 2r55A1 PHE 2 HB3 -0.01 -0.06 0.09 -0.04 3.06 3.05 2r55A1 PHE 2 HD2 -0.01 -0.01 -0.03 -0.04 7.28 7.20 2r55A1 PHE 2 HE2 -0.02 0.05 -0.03 -0.04 7.38 7.34 2r55A1 PHE 2 HZ -0.01 0.05 -0.03 -0.04 7.32 7.28 2r55A1 GLN 3 H 0.13 0.24 0.11 -0.55 8.47 8.41 2r55A1 GLN 3 HA -0.19 0.07 0.43 -0.75 4.36 3.91 2r55A1 GLN 3 HB2 0.00 -0.04 0.15 -0.04 2.15 2.23 2r55A1 GLN 3 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 2r55A1 GLN 3 HG2 0.12 0.02 0.15 -0.04 2.40 2.64 2r55A1 GLN 3 HG3 0.05 0.05 0.07 -0.04 2.39 2.52 2r55A1 GLN 3 HE21 0.21 0.07 0.01 -0.04 6.97 7.22 2r55A1 GLN 3 HE22 0.16 0.01 0.04 -0.04 7.69 7.86 2r55A1 SER 4 H -0.02 0.20 -0.08 -0.55 8.46 8.02 2r55A1 SER 4 HA -0.04 0.05 0.24 -0.75 4.49 3.99 2r55A1 SER 4 HB2 -0.01 0.04 0.06 -0.04 3.95 3.99 2r55A1 SER 4 HB3 -0.01 0.01 0.09 -0.04 3.93 3.99 2r55A1 MET 5 H -0.12 0.34 -0.73 -0.55 8.47 7.41 2r55A1 MET 5 HA -0.06 0.16 1.15 -0.75 4.52 5.01 2r55A1 MET 5 HB2 -0.04 0.00 0.09 -0.04 2.15 2.16 2r55A1 MET 5 HB3 -0.03 -0.01 -0.13 -0.04 2.03 1.82 2r55A1 MET 5 HG2 -0.04 0.05 0.03 -0.04 2.63 2.63 2r55A1 MET 5 HG3 -0.10 0.03 -0.25 -0.04 2.56 2.20 2r55A1 MET 5 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 2r55A1 ALA 6 H -0.33 0.70 0.24 -0.55 8.40 8.46 2r55A1 ALA 6 HA -0.21 0.06 0.62 -0.75 4.34 4.06 2r55A1 ALA 6 HB3 -0.56 0.01 0.10 -0.04 1.41 0.92 2r55A1 ALA 7 H -0.14 0.82 0.02 -0.55 8.40 8.55 2r55A1 ALA 7 HA -0.06 0.05 0.42 -0.75 4.34 3.99 2r55A1 ALA 7 HB3 -0.05 -0.01 -0.02 -0.04 1.41 1.29 2r55A1 GLN 8 H -0.07 0.04 -0.60 -0.55 8.47 7.29 2r55A1 GLN 8 HA -0.03 0.04 0.29 -0.75 4.36 3.90 2r55A1 GLN 8 HB2 -0.04 0.24 0.40 -0.04 2.15 2.70 2r55A1 GLN 8 HB3 -0.04 0.01 0.17 -0.04 2.02 2.13 2r55A1 GLN 8 HG2 -0.02 -0.06 0.03 -0.04 2.40 2.30 2r55A1 GLN 8 HG3 -0.02 -0.01 0.08 -0.04 2.39 2.40 2r55A1 GLN 8 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.91 2r55A1 GLN 8 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.60 2r55A1 MET 9 H -0.05 0.69 0.10 -0.55 8.47 8.66 2r55A1 MET 9 HA -0.02 0.02 0.41 -0.75 4.52 4.17 2r55A1 MET 9 HB2 -0.04 0.00 0.11 -0.04 2.15 2.19 2r55A1 MET 9 HB3 -0.04 -0.02 0.13 -0.04 2.03 2.06 2r55A1 MET 9 HG2 -0.06 0.16 0.13 -0.04 2.63 2.81 2r55A1 MET 9 HG3 -0.05 0.03 -0.06 -0.04 2.56 2.44 2r55A1 MET 9 HE3 -0.09 0.01 0.01 -0.04 2.10 1.99 2r55A1 SER 10 H -0.04 0.29 -0.46 -0.55 8.46 7.70 2r55A1 SER 10 HA -0.01 0.10 0.59 -0.75 4.49 4.41 2r55A1 SER 10 HB2 -0.01 -0.05 -0.04 -0.04 3.95 3.81 2r55A1 SER 10 HB3 -0.02 0.01 0.02 -0.04 3.93 3.90 2r55A1 GLU 11 H -0.02 0.48 -0.15 -0.55 8.60 8.36 2r55A1 GLU 11 HA -0.00 0.00 0.55 -0.75 4.29 4.09 2r55A1 GLU 11 HB2 -0.02 0.24 0.19 -0.04 2.09 2.46 2r55A1 GLU 11 HB3 -0.01 0.03 0.09 -0.04 1.99 2.05 2r55A1 GLU 11 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 2r55A1 GLU 11 HG3 -0.00 -0.06 -0.01 -0.04 2.34 2.22 2r55A1 ALA 12 H -0.01 0.57 -0.03 -0.55 8.40 8.38 2r55A1 ALA 12 HA -0.00 -0.01 0.48 -0.75 4.34 4.05 2r55A1 ALA 12 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 2r55A1 VAL 13 H 0.00 0.27 -0.62 -0.55 8.24 7.34 2r55A1 VAL 13 HA 0.01 0.01 0.33 -0.75 4.13 3.73 2r55A1 VAL 13 HB 0.02 0.25 0.18 -0.04 2.12 2.52 2r55A1 VAL 13 HG13 0.06 -0.02 -0.31 -0.04 0.97 0.65 2r55A1 VAL 13 HG23 0.01 0.09 0.05 -0.04 0.95 1.06 2r55A1 ALA 14 H 0.02 0.49 -0.00 -0.55 8.40 8.36 2r55A1 ALA 14 HA 0.06 0.02 0.41 -0.75 4.34 4.08 2r55A1 ALA 14 HB3 0.07 0.03 0.04 -0.04 1.41 1.51 2r55A1 GLU 15 H 0.02 0.60 -0.25 -0.55 8.60 8.43 2r55A1 GLU 15 HA 0.05 -0.02 0.43 -0.75 4.29 4.00 2r55A1 GLU 15 HB2 0.00 0.12 0.15 -0.04 2.09 2.32 2r55A1 GLU 15 HB3 -0.00 -0.04 -0.02 -0.04 1.99 1.89 2r55A1 GLU 15 HG2 0.02 -0.05 0.01 -0.04 2.34 2.28 2r55A1 GLU 15 HG3 0.04 -0.02 -0.00 -0.04 2.34 2.31 2r55A1 LYS 16 H -0.07 0.56 -0.17 -0.55 8.42 8.19 2r55A1 LYS 16 HA -0.23 -0.02 0.44 -0.75 4.32 3.76 2r55A1 LYS 16 HB2 -0.14 0.20 0.20 -0.04 1.87 2.09 2r55A1 LYS 16 HB3 -0.48 -0.04 -0.02 -0.04 1.79 1.21 2r55A1 LYS 16 HG2 -0.07 -0.06 0.03 -0.04 1.46 1.32 2r55A1 LYS 16 HG3 -0.06 0.00 0.04 -0.04 1.46 1.41 2r55A1 LYS 16 HD2 0.00 0.06 -0.02 -0.04 1.69 1.69 2r55A1 LYS 16 HD3 0.06 -0.03 0.02 -0.04 1.68 1.68 2r55A1 LYS 16 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 2r55A1 LYS 16 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 2r55A1 MET 17 H -0.12 0.56 -0.11 -0.55 8.47 8.25 2r55A1 MET 17 HA -0.24 0.02 0.38 -0.75 4.52 3.93 2r55A1 MET 17 HB2 0.09 0.05 0.16 -0.04 2.15 2.41 2r55A1 MET 17 HB3 0.27 -0.02 -0.10 -0.04 2.03 2.13 2r55A1 MET 17 HG2 0.06 0.01 -0.11 -0.04 2.63 2.55 2r55A1 MET 17 HG3 0.10 -0.02 -0.11 -0.04 2.56 2.48 2r55A1 MET 17 HE3 0.27 -0.01 -0.31 -0.04 2.10 2.01 2r55A1 LEU 18 H 0.11 0.76 -0.16 -0.55 8.37 8.53 2r55A1 LEU 18 HA 0.07 -0.02 0.34 -0.75 4.35 3.99 2r55A1 LEU 18 HB2 0.17 0.07 0.08 -0.04 1.64 1.91 2r55A1 LEU 18 HB3 0.05 0.13 0.10 -0.04 1.64 1.88 2r55A1 LEU 18 HG -0.02 -0.02 -0.08 -0.04 1.64 1.48 2r55A1 LEU 18 HD13 -0.22 -0.02 -0.01 -0.04 0.93 0.65 2r55A1 LEU 18 HD23 0.13 -0.02 -0.04 -0.04 0.89 0.92 2r55A1 GLN 19 H -0.09 0.44 -0.26 -0.55 8.47 8.01 2r55A1 GLN 19 HA -0.01 -0.02 0.47 -0.75 4.36 4.06 2r55A1 GLN 19 HB2 -0.07 0.12 0.16 -0.04 2.15 2.32 2r55A1 GLN 19 HB3 -0.04 0.03 0.05 -0.04 2.02 2.02 2r55A1 GLN 19 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.34 2r55A1 GLN 19 HG3 0.01 -0.05 0.04 -0.04 2.39 2.35 2r55A1 GLN 19 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.89 2r55A1 GLN 19 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.62 2r55A1 TYR 20 H -0.20 0.64 -0.08 -0.55 8.29 8.10 2r55A1 TYR 20 HA 0.07 -0.02 0.36 -0.75 4.56 4.21 2r55A1 TYR 20 HB2 -0.67 0.14 0.02 -0.04 3.06 2.51 2r55A1 TYR 20 HB3 -0.71 -0.05 -0.04 -0.04 2.98 2.15 2r55A1 TYR 20 HD2 -0.25 -0.04 -0.08 -0.04 7.15 6.74 2r55A1 TYR 20 HE2 0.10 0.08 -0.07 -0.04 6.85 6.92 2r55A1 ARG 21 H -0.01 0.34 -0.48 -0.55 8.46 7.76 2r55A1 ARG 21 HA 0.24 0.05 0.41 -0.75 4.34 4.29 2r55A1 ARG 21 HB2 -0.65 -0.02 -0.01 -0.04 1.90 1.17 2r55A1 ARG 21 HB3 -0.37 0.13 0.11 -0.04 1.80 1.62 2r55A1 ARG 21 HG2 -0.86 -0.09 -0.06 -0.04 1.67 0.62 2r55A1 ARG 21 HG3 -0.29 -0.01 -0.21 -0.04 1.67 1.13 2r55A1 ARG 21 HD2 -0.09 0.09 0.09 -0.04 3.22 3.27 2r55A1 ARG 21 HD3 -0.26 -0.03 -0.01 -0.04 3.22 2.88 2r55A1 ARG 22 H 0.01 0.28 -0.13 -0.55 8.46 8.07 2r55A1 ARG 22 HA -0.01 0.05 0.49 -0.75 4.34 4.12 2r55A1 ARG 22 HB2 0.01 0.04 0.14 -0.04 1.90 2.04 2r55A1 ARG 22 HB3 0.00 -0.10 0.02 -0.04 1.80 1.68 2r55A1 ARG 22 HG2 -0.05 -0.06 -0.02 -0.04 1.67 1.49 2r55A1 ARG 22 HG3 -0.08 0.08 0.01 -0.04 1.67 1.63 2r55A1 ARG 22 HD2 -0.03 0.06 -0.12 -0.04 3.22 3.10 2r55A1 ARG 22 HD3 -0.02 -0.06 -0.03 -0.04 3.22 3.07 2r55A1 ASP 23 H 0.16 0.52 -0.05 -0.55 8.40 8.48 2r55A1 ASP 23 HA 0.09 -0.13 0.25 -0.75 4.63 4.09 2r55A1 ASP 23 HB2 0.28 0.12 0.08 -0.04 2.71 3.14 2r55A1 ASP 23 HB3 0.02 -0.12 0.01 -0.04 2.70 2.57 2r55A1 THR 24 H 0.09 -0.01 0.22 -0.55 8.28 8.03 2r55A1 THR 24 HA 0.38 0.31 0.92 -0.75 4.39 5.24 2r55A1 THR 24 HB 0.09 -0.04 0.15 -0.04 4.32 4.49 2r55A1 THR 24 HG23 0.06 0.06 -0.06 -0.04 1.22 1.24 2r55A1 ALA 25 H -0.00 -0.00 0.08 -0.55 8.40 7.92 2r55A1 ALA 25 HA -0.05 0.19 0.62 -0.75 4.34 4.35 2r55A1 ALA 25 HB3 -0.09 -0.00 0.07 -0.04 1.41 1.34 2r55A1 GLY 26 H -0.17 0.13 0.08 -0.55 8.43 7.92 2r55A1 GLY 26 HA2 -0.28 -0.02 0.39 -0.51 4.01 3.59 2r55A1 GLY 26 HA3 -0.48 0.12 0.50 -0.51 4.01 3.65 2r55A1 TRP 27 H -0.41 0.36 -0.92 -0.55 7.97 6.45 2r55A1 TRP 27 HA -0.30 0.20 0.25 -0.75 4.62 4.01 2r55A1 TRP 27 HB2 -0.10 0.03 -0.03 -0.04 3.23 3.09 2r55A1 TRP 27 HB3 -0.12 -0.07 -0.14 -0.04 3.23 2.86 2r55A1 TRP 27 HD1 -0.04 -0.11 -0.31 -0.04 7.22 6.72 2r55A1 TRP 27 HE1 0.02 0.30 -0.14 -0.04 10.20 10.34 2r55A1 TRP 27 HE3 -0.14 0.04 -0.41 -0.04 7.59 7.04 2r55A1 TRP 27 HZ2 0.05 0.13 -0.01 -0.04 7.44 7.57 2r55A1 TRP 27 HZ3 -0.05 0.05 -0.30 -0.04 7.13 6.79 2r55A1 TRP 27 HH2 -0.06 -0.06 -0.21 -0.04 7.19 6.83 2r55A1 LYS 28 H -0.51 0.64 0.42 -0.55 8.42 8.42 2r55A1 LYS 28 HA -0.12 0.11 0.98 -0.75 4.32 4.54 2r55A1 LYS 28 HB2 -0.72 -0.06 0.11 -0.04 1.87 1.16 2r55A1 LYS 28 HB3 -0.14 -0.03 0.10 -0.04 1.79 1.68 2r55A1 LYS 28 HG2 -0.57 0.35 0.11 -0.04 1.46 1.31 2r55A1 LYS 28 HG3 -0.79 -0.08 0.07 -0.04 1.46 0.61 2r55A1 LYS 28 HD2 -0.18 -0.07 0.02 -0.04 1.69 1.42 2r55A1 LYS 28 HD3 -0.12 -0.05 0.03 -0.04 1.68 1.51 2r55A1 LYS 28 HE2 -0.10 -0.08 -0.04 -0.04 2.99 2.74 2r55A1 LYS 28 HE3 -0.17 0.15 -0.37 -0.04 2.99 2.57 2r55A1 ILE 29 H 0.00 0.12 0.16 -0.55 8.25 7.98 2r55A1 ILE 29 HA 0.07 0.03 0.48 -0.75 4.18 4.01 2r55A1 ILE 29 HB 0.02 0.00 0.10 -0.04 1.89 1.97 2r55A1 ILE 29 HG12 0.02 -0.06 -0.11 -0.04 1.49 1.30 2r55A1 ILE 29 HG13 0.04 0.10 0.07 -0.04 1.21 1.38 2r55A1 ILE 29 HG23 0.05 -0.00 -0.05 -0.04 0.93 0.89 2r55A1 ILE 29 HD13 -0.02 -0.01 -0.06 -0.04 0.88 0.74 2r55A1 CYS 30 H 0.17 0.54 0.49 -0.55 8.50 9.15 2r55A1 CYS 30 HA 0.25 0.13 0.86 -0.75 4.58 5.07 2r55A1 CYS 30 HB2 0.16 -0.08 0.22 -0.04 2.97 3.22 2r55A1 CYS 30 HB3 0.17 -0.03 0.05 -0.04 2.97 3.11 2r55A1 ARG 31 H 0.08 0.34 0.36 -0.55 8.46 8.69 2r55A1 ARG 31 HA 0.04 0.15 0.72 -0.75 4.34 4.49 2r55A1 ARG 31 HB2 0.02 0.01 0.15 -0.04 1.90 2.04 2r55A1 ARG 31 HB3 0.04 0.08 -0.09 -0.04 1.80 1.79 2r55A1 ARG 31 HG2 0.06 -0.09 0.03 -0.04 1.67 1.62 2r55A1 ARG 31 HG3 0.01 0.04 -0.10 -0.04 1.67 1.58 2r55A1 ARG 31 HD2 0.04 0.05 -0.09 -0.04 3.22 3.17 2r55A1 ARG 31 HD3 0.04 -0.06 -0.12 -0.04 3.22 3.04 2r55A1 GLU 32 H 0.01 0.18 0.13 -0.55 8.60 8.37 2r55A1 GLU 32 HA -0.03 0.15 0.54 -0.75 4.29 4.19 2r55A1 GLU 32 HB2 -0.01 -0.02 -0.23 -0.04 2.09 1.79 2r55A1 GLU 32 HB3 -0.01 -0.07 0.16 -0.04 1.99 2.03 2r55A1 GLU 32 HG2 -0.03 -0.00 0.19 -0.04 2.34 2.46 2r55A1 GLU 32 HG3 -0.05 0.12 0.40 -0.04 2.34 2.77 2r55A1 GLY 33 H -0.02 0.20 0.19 -0.55 8.43 8.25 2r55A1 GLY 33 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 2r55A1 GLY 33 HA3 -0.01 0.16 0.95 -0.51 4.01 4.59 2r55A1 ASN 34 H -0.01 0.12 0.15 -0.55 8.53 8.24 2r55A1 ASN 34 HA -0.01 -0.01 0.40 -0.75 4.76 4.38 2r55A1 ASN 34 HB2 -0.01 -0.00 0.20 -0.04 2.88 3.03 2r55A1 ASN 34 HB3 -0.02 0.05 0.05 -0.04 2.79 2.83 2r55A1 ASN 34 HD21 -0.02 0.00 0.04 -0.04 7.03 7.01 2r55A1 ASN 34 HD22 -0.02 0.02 0.05 -0.04 7.74 7.75 2r55A1 GLY 35 H -0.00 0.11 0.22 -0.55 8.43 8.21 2r55A1 GLY 35 HA2 0.03 -0.03 0.46 -0.51 4.01 3.96 2r55A1 GLY 35 HA3 0.01 0.07 0.33 -0.51 4.01 3.91 2r55A1 VAL 36 H -0.06 0.46 -0.26 -0.55 8.24 7.83 2r55A1 VAL 36 HA -0.24 0.28 0.64 -0.75 4.13 4.06 2r55A1 VAL 36 HB -0.14 -0.04 -0.15 -0.04 2.12 1.74 2r55A1 VAL 36 HG13 -0.65 -0.06 -0.04 -0.04 0.97 0.17 2r55A1 VAL 36 HG23 -0.05 0.06 0.03 -0.04 0.95 0.95 2r55A1 SER 37 H -0.28 0.27 0.25 -0.55 8.46 8.16 2r55A1 SER 37 HA -0.09 0.07 0.68 -0.75 4.49 4.40 2r55A1 SER 37 HB2 -0.09 0.00 0.09 -0.04 3.95 3.91 2r55A1 SER 37 HB3 -0.09 0.06 -0.02 -0.04 3.93 3.83 2r55A1 VAL 38 H -0.04 0.43 0.29 -0.55 8.24 8.38 2r55A1 VAL 38 HA -0.11 0.53 1.37 -0.75 4.13 5.17 2r55A1 VAL 38 HB 0.02 0.07 0.13 -0.04 2.12 2.29 2r55A1 VAL 38 HG13 -0.09 -0.00 -0.18 -0.04 0.97 0.66 2r55A1 VAL 38 HG23 0.09 -0.03 0.03 -0.04 0.95 1.00 2r55A1 SER 39 H -0.04 0.62 0.45 -0.55 8.46 8.94 2r55A1 SER 39 HA 0.20 -0.01 0.80 -0.75 4.49 4.72 2r55A1 SER 39 HB2 0.06 0.05 -0.18 -0.04 3.95 3.84 2r55A1 SER 39 HB3 -0.00 -0.05 -0.15 -0.04 3.93 3.69 2r55A1 TRP 40 H -0.04 0.61 0.35 -0.55 7.97 8.33 2r55A1 TRP 40 HA 0.07 0.29 1.10 -0.75 4.62 5.32 2r55A1 TRP 40 HB2 -0.55 -0.01 0.10 -0.04 3.23 2.73 2r55A1 TRP 40 HB3 -0.20 -0.07 -0.15 -0.04 3.23 2.78 2r55A1 TRP 40 HD1 0.10 -0.07 -0.05 -0.04 7.22 7.16 2r55A1 TRP 40 HE1 0.05 0.03 -0.10 -0.04 10.20 10.15 2r55A1 TRP 40 HE3 -0.17 0.01 -0.23 -0.04 7.59 7.16 2r55A1 TRP 40 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 2r55A1 TRP 40 HZ3 -0.08 0.01 -0.10 -0.04 7.13 6.92 2r55A1 TRP 40 HH2 -0.02 -0.02 -0.02 -0.04 7.19 7.09 2r55A1 ARG 41 H 0.15 0.55 0.38 -0.55 8.46 8.98 2r55A1 ARG 41 HA -0.76 0.08 0.19 -0.75 4.34 3.10 2r55A1 ARG 41 HB2 -0.55 0.01 0.09 -0.04 1.90 1.41 2r55A1 ARG 41 HB3 -0.65 0.06 -0.11 -0.04 1.80 1.06 2r55A1 ARG 41 HG2 -0.62 -0.09 -0.14 -0.04 1.67 0.79 2r55A1 ARG 41 HG3 -0.45 0.26 -0.28 -0.04 1.67 1.16 2r55A1 ARG 41 HD2 -0.94 -0.05 -0.02 -0.04 3.22 2.17 2r55A1 ARG 41 HD3 -2.56 0.02 -0.12 -0.04 3.22 0.51 2r55A1 PRO 42 HA 0.09 0.09 0.60 -0.51 4.44 4.71 2r55A1 PRO 42 HB2 -0.05 0.01 0.05 -0.04 2.28 2.25 2r55A1 PRO 42 HB3 0.02 0.11 0.15 -0.04 2.02 2.26 2r55A1 PRO 42 HG2 -0.04 0.01 0.10 -0.04 2.03 2.06 2r55A1 PRO 42 HG3 0.16 0.01 0.11 -0.04 2.03 2.27 2r55A1 PRO 42 HD2 -0.25 0.09 0.20 -0.04 3.68 3.68 2r55A1 PRO 42 HD3 -0.30 0.11 0.19 -0.04 3.65 3.60 2r55A1 SER 43 H -0.00 0.44 0.46 -0.55 8.46 8.81 2r55A1 SER 43 HA 0.02 0.03 0.60 -0.75 4.49 4.39 2r55A1 SER 43 HB2 0.47 0.03 -0.19 -0.04 3.95 4.21 2r55A1 SER 43 HB3 0.10 0.30 -0.20 -0.04 3.93 4.08 2r55A1 VAL 44 H 0.09 0.13 0.12 -0.55 8.24 8.04 2r55A1 VAL 44 HA 0.01 0.24 0.76 -0.75 4.13 4.39 2r55A1 VAL 44 HB 0.02 -0.01 0.11 -0.04 2.12 2.20 2r55A1 VAL 44 HG13 -0.02 0.02 -0.05 -0.04 0.97 0.88 2r55A1 VAL 44 HG23 0.08 -0.00 -0.06 -0.04 0.95 0.92 2r55A1 GLU 45 H 0.15 0.01 -0.06 -0.55 8.60 8.16 2r55A1 GLU 45 HA -0.02 0.15 0.57 -0.75 4.29 4.25 2r55A1 GLU 45 HB2 -0.40 0.00 0.01 -0.04 2.09 1.66 2r55A1 GLU 45 HB3 -0.53 0.02 0.06 -0.04 1.99 1.50 2r55A1 GLU 45 HG2 0.20 -0.07 0.04 -0.04 2.34 2.47 2r55A1 GLU 45 HG3 -0.06 0.03 0.06 -0.04 2.34 2.34 2r55A1 PHE 46 H 0.13 0.28 -0.25 -0.55 8.34 7.95 2r55A1 PHE 46 HA -0.07 0.14 0.47 -0.75 4.62 4.40 2r55A1 PHE 46 HB2 0.01 0.02 0.09 -0.04 3.15 3.22 2r55A1 PHE 46 HB3 -0.36 0.09 -0.39 -0.04 3.06 2.36 2r55A1 PHE 46 HD2 -0.02 -0.04 -0.11 -0.04 7.28 7.08 2r55A1 PHE 46 HE2 0.20 0.06 -0.10 -0.04 7.38 7.50 2r55A1 PHE 46 HZ 0.16 0.11 0.02 -0.04 7.32 7.57 2r55A1 PRO 47 HA -0.16 0.09 0.39 -0.51 4.44 4.25 2r55A1 PRO 47 HB2 -0.17 -0.03 0.07 -0.04 2.28 2.11 2r55A1 PRO 47 HB3 -0.09 0.02 0.10 -0.04 2.02 2.01 2r55A1 PRO 47 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 2r55A1 PRO 47 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 2r55A1 PRO 47 HD2 0.16 0.07 0.17 -0.04 3.68 4.04 2r55A1 PRO 47 HD3 0.06 0.15 0.17 -0.04 3.65 3.98 2r55A1 GLY 48 H -1.85 -0.03 -0.33 -0.55 8.43 5.67 2r55A1 GLY 48 HA2 -0.30 0.03 0.22 -0.51 4.01 3.45 2r55A1 GLY 48 HA3 -0.72 -0.04 0.34 -0.51 4.01 3.08 2r55A1 ASN 49 H 0.12 0.12 0.16 -0.55 8.53 8.38 2r55A1 ASN 49 HA 0.03 0.10 1.12 -0.75 4.76 5.26 2r55A1 ASN 49 HB2 -0.12 -0.05 -0.02 -0.04 2.88 2.65 2r55A1 ASN 49 HB3 -0.07 0.10 0.04 -0.04 2.79 2.82 2r55A1 ASN 49 HD21 -0.36 -0.00 -0.08 -0.04 7.03 6.55 2r55A1 ASN 49 HD22 -0.11 -0.01 -0.06 -0.04 7.74 7.52 2r55A1 LEU 50 H -0.04 0.78 0.35 -0.55 8.37 8.92 2r55A1 LEU 50 HA -0.05 0.19 1.00 -0.75 4.35 4.74 2r55A1 LEU 50 HB2 -0.75 -0.07 0.04 -0.04 1.64 0.82 2r55A1 LEU 50 HB3 -0.26 0.05 0.06 -0.04 1.64 1.45 2r55A1 LEU 50 HG 0.20 0.01 -0.32 -0.04 1.64 1.49 2r55A1 LEU 50 HD13 -0.40 0.03 -0.05 -0.04 0.93 0.47 2r55A1 LEU 50 HD23 -1.01 -0.01 -0.07 -0.04 0.89 -0.25 2r55A1 TYR 51 H 0.27 0.70 0.39 -0.55 8.29 9.10 2r55A1 TYR 51 HA 0.27 0.24 1.07 -0.75 4.56 5.39 2r55A1 TYR 51 HB2 0.12 -0.04 0.18 -0.04 3.06 3.27 2r55A1 TYR 51 HB3 0.06 0.01 -0.00 -0.04 2.98 3.01 2r55A1 TYR 51 HD2 0.06 0.08 -0.11 -0.04 7.15 7.13 2r55A1 TYR 51 HE2 0.03 0.00 -0.09 -0.04 6.85 6.75 2r55A1 ARG 52 H 0.07 0.66 0.41 -0.55 8.46 9.04 2r55A1 ARG 52 HA -0.45 0.30 1.11 -0.75 4.34 4.54 2r55A1 ARG 52 HB2 -0.74 0.02 -0.15 -0.04 1.90 0.99 2r55A1 ARG 52 HB3 -0.75 -0.08 0.09 -0.04 1.80 1.03 2r55A1 ARG 52 HG2 -0.60 0.01 -0.31 -0.04 1.67 0.73 2r55A1 ARG 52 HG3 -0.72 0.05 -0.09 -0.04 1.67 0.88 2r55A1 ARG 52 HD2 -2.16 -0.01 -0.11 -0.04 3.22 0.91 2r55A1 ARG 52 HD3 -0.75 -0.10 -0.13 -0.04 3.22 2.20 2r55A1 GLY 53 H -0.41 0.85 0.47 -0.55 8.43 8.79 2r55A1 GLY 53 HA2 -0.26 0.27 1.10 -0.51 4.01 4.60 2r55A1 GLY 53 HA3 -0.17 -0.05 0.40 -0.51 4.01 3.68 2r55A1 GLU 54 H -0.32 0.53 0.41 -0.55 8.60 8.67 2r55A1 GLU 54 HA -0.11 0.27 0.92 -0.75 4.29 4.62 2r55A1 GLU 54 HB2 -0.20 0.06 -0.02 -0.04 2.09 1.88 2r55A1 GLU 54 HB3 -0.20 0.01 0.08 -0.04 1.99 1.84 2r55A1 GLU 54 HG2 -0.11 -0.03 -0.15 -0.04 2.34 2.01 2r55A1 GLU 54 HG3 -0.08 -0.09 -0.02 -0.04 2.34 2.11 2r55A1 GLY 55 H -0.00 0.26 0.14 -0.55 8.43 8.29 2r55A1 GLY 55 HA2 -0.06 0.16 0.66 -0.51 4.01 4.25 2r55A1 GLY 55 HA3 -0.12 0.03 0.19 -0.51 4.01 3.60 2r55A1 ILE 56 H 0.02 0.20 0.18 -0.55 8.25 8.10 2r55A1 ILE 56 HA 0.01 0.10 0.75 -0.75 4.18 4.29 2r55A1 ILE 56 HB 0.01 -0.01 0.16 -0.04 1.89 2.01 2r55A1 ILE 56 HG12 -0.06 0.01 -0.05 -0.04 1.49 1.35 2r55A1 ILE 56 HG13 -0.02 -0.06 0.03 -0.04 1.21 1.11 2r55A1 ILE 56 HG23 -0.29 -0.01 -0.22 -0.04 0.93 0.37 2r55A1 ILE 56 HD13 -0.04 0.00 0.00 -0.04 0.88 0.80 2r55A1 VAL 57 H 0.05 0.64 0.44 -0.55 8.24 8.83 2r55A1 VAL 57 HA 0.19 0.13 0.90 -0.75 4.13 4.60 2r55A1 VAL 57 HB 0.05 0.04 -0.02 -0.04 2.12 2.15 2r55A1 VAL 57 HG13 0.04 -0.00 0.01 -0.04 0.97 0.98 2r55A1 VAL 57 HG23 0.02 -0.03 -0.24 -0.04 0.95 0.66 2r55A1 TYR 58 H 0.36 0.19 0.06 -0.55 8.29 8.35 2r55A1 TYR 58 HA -0.01 0.08 0.57 -0.75 4.56 4.45 2r55A1 TYR 58 HB2 -0.01 0.01 0.20 -0.04 3.06 3.21 2r55A1 TYR 58 HB3 -0.04 0.03 0.13 -0.04 2.98 3.05 2r55A1 TYR 58 HD2 -0.02 0.00 -0.03 -0.04 7.15 7.07 2r55A1 TYR 58 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.81 2r55A1 GLY 59 H 0.04 0.50 0.14 -0.55 8.43 8.57 2r55A1 GLY 59 HA2 0.21 0.10 0.51 -0.51 4.01 4.31 2r55A1 GLY 59 HA3 0.19 0.00 0.21 -0.51 4.01 3.90 2r55A1 THR 60 H 0.18 0.12 0.11 -0.55 8.28 8.15 2r55A1 THR 60 HA 0.04 0.20 0.44 -0.75 4.39 4.32 2r55A1 THR 60 HB 0.04 0.02 0.10 -0.04 4.32 4.43 2r55A1 THR 60 HG23 0.11 0.05 0.07 -0.04 1.22 1.41 2r55A1 LEU 61 H 0.03 0.23 0.12 -0.55 8.37 8.20 2r55A1 LEU 61 HA 0.07 0.11 0.20 -0.75 4.35 3.97 2r55A1 LEU 61 HB2 0.03 0.08 0.06 -0.04 1.64 1.77 2r55A1 LEU 61 HB3 0.02 -0.03 0.11 -0.04 1.64 1.70 2r55A1 LEU 61 HG 0.02 -0.04 -0.26 -0.04 1.64 1.31 2r55A1 LEU 61 HD13 0.04 0.00 -0.16 -0.04 0.93 0.77 2r55A1 LEU 61 HD23 -0.01 0.04 -0.03 -0.04 0.89 0.85 2r55A1 GLU 62 H 0.04 0.07 -0.26 -0.55 8.60 7.91 2r55A1 GLU 62 HA 0.17 0.17 0.71 -0.75 4.29 4.59 2r55A1 GLU 62 HB2 0.02 -0.01 0.02 -0.04 2.09 2.09 2r55A1 GLU 62 HB3 0.06 0.05 0.05 -0.04 1.99 2.11 2r55A1 GLU 62 HG2 0.02 0.05 -0.02 -0.04 2.34 2.35 2r55A1 GLU 62 HG3 0.01 -0.03 -0.18 -0.04 2.34 2.10 2r55A1 GLU 63 H 0.03 0.16 -0.27 -0.55 8.60 7.97 2r55A1 GLU 63 HA -0.15 0.14 0.67 -0.75 4.29 4.21 2r55A1 GLU 63 HB2 0.03 0.03 0.12 -0.04 2.09 2.23 2r55A1 GLU 63 HB3 0.04 0.06 -0.06 -0.04 1.99 1.98 2r55A1 GLU 63 HG2 -0.48 0.07 0.04 -0.04 2.34 1.92 2r55A1 GLU 63 HG3 -0.18 -0.05 -0.01 -0.04 2.34 2.06 2r55A1 VAL 64 H 0.07 0.44 -0.17 -0.55 8.24 8.03 2r55A1 VAL 64 HA -0.03 0.08 0.23 -0.75 4.13 3.66 2r55A1 VAL 64 HB 0.00 -0.00 -0.06 -0.04 2.12 2.02 2r55A1 VAL 64 HG13 0.05 0.07 -0.20 -0.04 0.97 0.85 2r55A1 VAL 64 HG23 0.14 0.04 -0.21 -0.04 0.95 0.88 2r55A1 TRP 65 H 0.25 0.24 -0.39 -0.55 7.97 7.52 2r55A1 TRP 65 HA 0.04 0.06 0.38 -0.75 4.62 4.34 2r55A1 TRP 65 HB2 0.03 0.05 0.07 -0.04 3.23 3.34 2r55A1 TRP 65 HB3 0.01 -0.01 0.13 -0.04 3.23 3.32 2r55A1 TRP 65 HD1 0.01 0.03 -0.14 -0.04 7.22 7.08 2r55A1 TRP 65 HE1 0.02 0.02 -0.08 -0.04 10.20 10.11 2r55A1 TRP 65 HE3 0.05 0.02 -0.13 -0.04 7.59 7.49 2r55A1 TRP 65 HZ2 0.03 0.01 -0.03 -0.04 7.44 7.40 2r55A1 TRP 65 HZ3 0.03 -0.02 -0.40 -0.04 7.13 6.70 2r55A1 TRP 65 HH2 0.03 0.07 -0.12 -0.04 7.19 7.13 2r55A1 ASP 66 H 0.12 0.37 -0.31 -0.55 8.40 8.04 2r55A1 ASP 66 HA -0.14 0.00 0.36 -0.75 4.63 4.09 2r55A1 ASP 66 HB2 -0.06 0.13 0.22 -0.04 2.71 2.96 2r55A1 ASP 66 HB3 -0.07 -0.02 -0.04 -0.04 2.70 2.53 2r55A1 CYS 67 H -0.04 0.27 -0.68 -0.55 8.50 7.50 2r55A1 CYS 67 HA 0.19 -0.00 0.44 -0.75 4.58 4.46 2r55A1 CYS 67 HB2 -0.17 0.21 0.06 -0.04 2.97 3.03 2r55A1 CYS 67 HB3 -0.46 -0.07 -0.08 -0.04 2.97 2.32 2r55A1 VAL 68 H -0.13 0.31 -0.08 -0.55 8.24 7.79 2r55A1 VAL 68 HA 0.15 0.12 0.57 -0.75 4.13 4.23 2r55A1 VAL 68 HB 0.12 -0.07 -0.02 -0.04 2.12 2.11 2r55A1 VAL 68 HG13 0.22 0.00 -0.13 -0.04 0.97 1.02 2r55A1 VAL 68 HG23 -0.08 0.02 -0.12 -0.04 0.95 0.73 2r55A1 LYS 69 H -0.72 0.67 -0.02 -0.55 8.42 7.79 2r55A1 LYS 69 HA -1.18 -0.03 0.38 -0.75 4.32 2.74 2r55A1 LYS 69 HB2 -2.11 -0.09 -0.04 -0.04 1.87 -0.41 2r55A1 LYS 69 HB3 -0.71 0.10 0.03 -0.04 1.79 1.17 2r55A1 LYS 69 HG2 -0.18 0.03 -0.46 -0.04 1.46 0.82 2r55A1 LYS 69 HG3 -0.05 -0.07 -0.09 -0.04 1.46 1.21 2r55A1 LYS 69 HD2 0.02 -0.07 -0.08 -0.04 1.69 1.52 2r55A1 LYS 69 HD3 -0.10 0.06 -0.01 -0.04 1.68 1.58 2r55A1 LYS 69 HE2 0.05 0.09 -0.11 -0.04 2.99 2.98 2r55A1 LYS 69 HE3 0.16 -0.05 -0.07 -0.04 2.99 2.99 2r55A1 PRO 70 HA -0.10 0.18 0.50 -0.51 4.44 4.51 2r55A1 PRO 70 HB2 0.19 0.00 -0.01 -0.04 2.28 2.41 2r55A1 PRO 70 HB3 0.40 0.00 -0.02 -0.04 2.02 2.36 2r55A1 PRO 70 HG2 0.11 -0.02 -0.06 -0.04 2.03 2.02 2r55A1 PRO 70 HG3 0.03 0.06 -0.04 -0.04 2.03 2.03 2r55A1 PRO 70 HD2 -0.01 0.07 0.09 -0.04 3.68 3.79 2r55A1 PRO 70 HD3 -0.33 0.12 0.13 -0.04 3.65 3.53 2r55A1 GLY 73 HA2 0.17 0.04 48.10 -0.51 4.01 51.80 2r55A1 GLY 73 HA3 0.25 -0.06 -0.83 -0.51 4.01 2.86 2r55A1 GLY 74 H 0.04 0.22 0.12 -0.55 8.43 8.27 2r55A1 GLY 74 HA2 0.02 -0.03 0.34 -0.51 4.01 3.83 2r55A1 GLY 74 HA3 -0.02 0.20 0.91 -0.51 4.01 4.59 2r55A1 LEU 75 H -0.06 0.31 0.10 -0.55 8.37 8.18 2r55A1 LEU 75 HA 0.05 0.14 0.41 -0.75 4.35 4.20 2r55A1 LEU 75 HB2 0.19 0.28 0.17 -0.04 1.64 2.24 2r55A1 LEU 75 HB3 0.31 -0.10 0.00 -0.04 1.64 1.81 2r55A1 LEU 75 HG 0.05 0.08 -0.02 -0.04 1.64 1.71 2r55A1 LEU 75 HD13 0.18 -0.03 -0.27 -0.04 0.93 0.77 2r55A1 LEU 75 HD23 0.10 -0.01 -0.21 -0.04 0.89 0.74 2r55A1 ARG 76 H -0.21 0.20 0.01 -0.55 8.46 7.90 2r55A1 ARG 76 HA -0.81 0.03 0.13 -0.75 4.34 2.94 2r55A1 ARG 76 HB2 -0.38 0.19 0.05 -0.04 1.90 1.73 2r55A1 ARG 76 HB3 -0.56 -0.03 -0.08 -0.04 1.80 1.09 2r55A1 ARG 76 HG2 -0.46 -0.04 -0.14 -0.04 1.67 0.99 2r55A1 ARG 76 HG3 -1.03 -0.09 0.01 -0.04 1.67 0.52 2r55A1 ARG 76 HD2 -0.00 -0.07 -0.06 -0.04 3.22 3.04 2r55A1 ARG 76 HD3 -0.18 0.18 -0.03 -0.04 3.22 3.15 2r55A1 VAL 77 H -0.22 0.08 -0.37 -0.55 8.24 7.18 2r55A1 VAL 77 HA -0.17 0.06 0.13 -0.75 4.13 3.40 2r55A1 VAL 77 HB -0.05 -0.00 -0.07 -0.04 2.12 1.96 2r55A1 VAL 77 HG13 -0.03 0.03 -0.18 -0.04 0.97 0.75 2r55A1 VAL 77 HG23 0.01 -0.03 -0.14 -0.04 0.95 0.75 2r55A1 LYS 78 H -0.13 0.34 -0.25 -0.55 8.42 7.82 2r55A1 LYS 78 HA -0.03 0.04 0.37 -0.75 4.32 3.94 2r55A1 LYS 78 HB2 0.03 -0.03 0.10 -0.04 1.87 1.94 2r55A1 LYS 78 HB3 0.13 0.03 0.18 -0.04 1.79 2.09 2r55A1 LYS 78 HG2 0.08 -0.03 -0.01 -0.04 1.46 1.45 2r55A1 LYS 78 HG3 0.10 -0.01 -0.18 -0.04 1.46 1.33 2r55A1 LYS 78 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 2r55A1 LYS 78 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 2r55A1 LYS 78 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2r55A1 LYS 78 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.91 2r55A1 TRP 79 H -0.24 0.18 -0.04 -0.55 7.97 7.31 2r55A1 TRP 79 HA -0.05 0.08 0.07 -0.75 4.62 3.96 2r55A1 TRP 79 HB2 -0.10 -0.02 -0.07 -0.04 3.23 3.00 2r55A1 TRP 79 HB3 -0.09 -0.03 -0.01 -0.04 3.23 3.07 2r55A1 TRP 79 HD1 -0.06 0.01 -0.05 -0.04 7.22 7.08 2r55A1 TRP 79 HE1 -0.10 0.15 -0.14 -0.04 10.20 10.07 2r55A1 TRP 79 HE3 -0.17 -0.08 -0.51 -0.04 7.59 6.79 2r55A1 TRP 79 HZ2 -0.16 0.10 -0.40 -0.04 7.44 6.95 2r55A1 TRP 79 HZ3 -0.70 0.02 -0.03 -0.04 7.13 6.38 2r55A1 TRP 79 HH2 -0.54 -0.03 -0.13 -0.04 7.19 6.45 2r55A1 ASP 80 H -0.86 0.44 -0.23 -0.55 8.40 7.20 2r55A1 ASP 80 HA -0.11 0.01 0.63 -0.75 4.63 4.41 2r55A1 ASP 80 HB2 -1.70 -0.02 0.00 -0.04 2.71 0.96 2r55A1 ASP 80 HB3 -0.67 0.20 0.08 -0.04 2.70 2.27 2r55A1 GLU 81 H 0.05 0.17 0.19 -0.55 8.60 8.46 2r55A1 GLU 81 HA 0.00 0.15 0.22 -0.75 4.29 3.91 2r55A1 GLU 81 HB2 0.04 -0.01 0.10 -0.04 2.09 2.18 2r55A1 GLU 81 HB3 0.05 0.04 0.13 -0.04 1.99 2.16 2r55A1 GLU 81 HG2 0.09 0.00 0.02 -0.04 2.34 2.41 2r55A1 GLU 81 HG3 0.08 0.02 -0.17 -0.04 2.34 2.23 2r55A1 ASN 82 H 0.01 -0.03 -0.71 -0.55 8.53 7.26 2r55A1 ASN 82 HA 0.07 0.18 0.64 -0.75 4.76 4.90 2r55A1 ASN 82 HB2 0.09 -0.06 -0.03 -0.04 2.88 2.85 2r55A1 ASN 82 HB3 0.06 -0.01 0.07 -0.04 2.79 2.87 2r55A1 ASN 82 HD21 0.13 -0.05 -0.06 -0.04 7.03 7.01 2r55A1 ASN 82 HD22 0.11 0.01 -0.05 -0.04 7.74 7.77 2r55A1 VAL 83 H -0.05 0.60 -0.28 -0.55 8.24 7.97 2r55A1 VAL 83 HA 0.01 0.25 0.95 -0.75 4.13 4.59 2r55A1 VAL 83 HB -0.21 0.13 -0.08 -0.04 2.12 1.92 2r55A1 VAL 83 HG13 -0.09 -0.04 -0.38 -0.04 0.97 0.42 2r55A1 VAL 83 HG23 -0.08 -0.04 -0.30 -0.04 0.95 0.48 2r55A1 THR 84 H 0.04 0.82 0.30 -0.55 8.28 8.89 2r55A1 THR 84 HA -0.00 0.28 0.96 -0.75 4.39 4.88 2r55A1 THR 84 HB 0.05 -0.05 -0.07 -0.04 4.32 4.21 2r55A1 THR 84 HG23 0.03 -0.00 -0.15 -0.04 1.22 1.06 2r55A1 GLY 85 H 0.03 0.17 0.25 -0.55 8.43 8.33 2r55A1 GLY 85 HA2 0.02 0.19 0.86 -0.51 4.01 4.57 2r55A1 GLY 85 HA3 -0.02 0.01 0.25 -0.51 4.01 3.74 2r55A1 PHE 86 H 0.11 0.26 0.07 -0.55 8.34 8.23 2r55A1 PHE 86 HA -0.06 0.36 1.01 -0.75 4.62 5.18 2r55A1 PHE 86 HB2 -0.07 -0.04 -0.16 -0.04 3.15 2.83 2r55A1 PHE 86 HB3 -0.06 -0.02 0.01 -0.04 3.06 2.95 2r55A1 PHE 86 HD2 -0.05 -0.03 -0.18 -0.04 7.28 6.99 2r55A1 PHE 86 HE2 -0.04 0.10 -0.12 -0.04 7.38 7.29 2r55A1 PHE 86 HZ -0.03 -0.09 -0.08 -0.04 7.32 7.08 2r55A1 GLU 87 H -0.46 0.61 0.29 -0.55 8.60 8.50 2r55A1 GLU 87 HA -0.15 0.18 0.89 -0.75 4.29 4.46 2r55A1 GLU 87 HB2 -0.20 -0.06 0.09 -0.04 2.09 1.87 2r55A1 GLU 87 HB3 -0.15 0.06 -0.07 -0.04 1.99 1.78 2r55A1 GLU 87 HG2 -0.08 0.04 -0.04 -0.04 2.34 2.22 2r55A1 GLU 87 HG3 -0.09 -0.04 -0.39 -0.04 2.34 1.77 2r55A1 ILE 88 H -0.14 0.23 0.13 -0.55 8.25 7.92 2r55A1 ILE 88 HA -0.22 0.11 0.86 -0.75 4.18 4.17 2r55A1 ILE 88 HB -0.04 0.01 0.15 -0.04 1.89 1.96 2r55A1 ILE 88 HG12 -0.06 -0.05 -0.00 -0.04 1.49 1.34 2r55A1 ILE 88 HG13 0.04 0.07 0.01 -0.04 1.21 1.29 2r55A1 ILE 88 HG23 -0.02 -0.02 -0.22 -0.04 0.93 0.63 2r55A1 ILE 88 HD13 0.04 0.06 -0.06 -0.04 0.88 0.88 2r55A1 ILE 89 H -0.15 0.76 0.32 -0.55 8.25 8.62 2r55A1 ILE 89 HA -0.13 0.12 0.52 -0.75 4.18 3.93 2r55A1 ILE 89 HB -0.21 0.09 0.05 -0.04 1.89 1.78 2r55A1 ILE 89 HG12 -0.21 0.05 -0.10 -0.04 1.49 1.20 2r55A1 ILE 89 HG13 -0.19 -0.06 -0.23 -0.04 1.21 0.69 2r55A1 ILE 89 HG23 -0.49 -0.02 -0.18 -0.04 0.93 0.20 2r55A1 ILE 89 HD13 -0.21 -0.01 -0.20 -0.04 0.88 0.42 2r55A1 GLN 90 H -0.05 0.20 0.17 -0.55 8.47 8.24 2r55A1 GLN 90 HA 0.03 0.21 0.86 -0.75 4.36 4.71 2r55A1 GLN 90 HB2 0.21 0.01 -0.06 -0.04 2.15 2.28 2r55A1 GLN 90 HB3 0.19 -0.07 0.19 -0.04 2.02 2.29 2r55A1 GLN 90 HG2 0.14 0.02 -0.19 -0.04 2.40 2.33 2r55A1 GLN 90 HG3 0.12 0.06 -0.02 -0.04 2.39 2.51 2r55A1 GLN 90 HE21 0.23 -0.02 -0.03 -0.04 6.97 7.11 2r55A1 GLN 90 HE22 0.25 0.02 -0.08 -0.04 7.69 7.84 2r55A1 SER 91 H 0.03 0.26 -0.01 -0.55 8.46 8.19 2r55A1 SER 91 HA 0.03 0.02 0.58 -0.75 4.49 4.37 2r55A1 SER 91 HB2 0.02 0.02 0.04 -0.04 3.95 3.98 2r55A1 SER 91 HB3 0.03 0.01 0.14 -0.04 3.93 4.07 2r55A1 ILE 92 H 0.05 0.23 0.41 -0.55 8.25 8.38 2r55A1 ILE 92 HA 0.10 0.01 0.24 -0.75 4.18 3.78 2r55A1 ILE 92 HB 0.02 0.00 0.09 -0.04 1.89 1.96 2r55A1 ILE 92 HG12 0.20 -0.04 -0.05 -0.04 1.49 1.56 2r55A1 ILE 92 HG13 0.10 0.17 0.04 -0.04 1.21 1.48 2r55A1 ILE 92 HG23 0.03 -0.03 -0.13 -0.04 0.93 0.75 2r55A1 ILE 92 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 2r55A1 THR 93 H 0.03 0.43 0.27 -0.55 8.28 8.46 2r55A1 THR 93 HA 0.03 0.23 0.85 -0.75 4.39 4.75 2r55A1 THR 93 HB 0.01 -0.12 0.14 -0.04 4.32 4.31 2r55A1 THR 93 HG23 0.01 0.01 0.15 -0.04 1.22 1.35 2r55A1 ASP 94 H 0.02 0.14 0.15 -0.55 8.40 8.17 2r55A1 ASP 94 HA 0.03 0.12 0.48 -0.75 4.63 4.50 2r55A1 ASP 94 HB2 0.01 -0.03 0.18 -0.04 2.71 2.83 2r55A1 ASP 94 HB3 0.02 0.02 0.04 -0.04 2.70 2.73 2r55A1 THR 95 H 0.02 -0.11 -0.35 -0.55 8.28 7.30 2r55A1 THR 95 HA 0.06 0.25 0.55 -0.75 4.39 4.50 2r55A1 THR 95 HB 0.02 -0.06 -0.09 -0.04 4.32 4.15 2r55A1 THR 95 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.11 2r55A1 LEU 96 H 0.03 0.18 -0.11 -0.55 8.37 7.92 2r55A1 LEU 96 HA 0.04 0.35 1.09 -0.75 4.35 5.07 2r55A1 LEU 96 HB2 0.00 0.05 -0.13 -0.04 1.64 1.52 2r55A1 LEU 96 HB3 0.00 -0.19 0.12 -0.04 1.64 1.53 2r55A1 LEU 96 HG -0.02 -0.03 -0.20 -0.04 1.64 1.34 2r55A1 LEU 96 HD13 -0.00 0.05 -0.08 -0.04 0.93 0.85 2r55A1 LEU 96 HD23 -0.06 0.01 -0.23 -0.04 0.89 0.57 2r55A1 CYS 97 H 0.04 0.64 0.38 -0.55 8.50 9.01 2r55A1 CYS 97 HA 0.04 0.03 0.98 -0.75 4.58 4.87 2r55A1 CYS 97 HB2 0.02 -0.02 0.01 -0.04 2.97 2.94 2r55A1 CYS 97 HB3 0.04 0.06 -0.36 -0.04 2.97 2.67 2r55A1 VAL 98 H 0.02 0.34 0.26 -0.55 8.24 8.31 2r55A1 VAL 98 HA 0.01 0.44 1.22 -0.75 4.13 5.05 2r55A1 VAL 98 HB 0.05 -0.21 0.23 -0.04 2.12 2.15 2r55A1 VAL 98 HG13 0.07 0.02 -0.16 -0.04 0.97 0.87 2r55A1 VAL 98 HG23 0.12 0.01 -0.03 -0.04 0.95 1.00 2r55A1 SER 99 H -0.04 0.61 0.40 -0.55 8.46 8.88 2r55A1 SER 99 HA -0.25 0.20 1.22 -0.75 4.49 4.91 2r55A1 SER 99 HB2 -0.70 0.13 0.05 -0.04 3.95 3.39 2r55A1 SER 99 HB3 -0.18 -0.05 -0.12 -0.04 3.93 3.53 2r55A1 ARG 100 H -0.32 0.54 0.39 -0.55 8.46 8.52 2r55A1 ARG 100 HA -0.10 0.40 1.12 -0.75 4.34 5.00 2r55A1 ARG 100 HB2 -0.16 -0.00 0.03 -0.04 1.90 1.73 2r55A1 ARG 100 HB3 -0.19 -0.06 0.14 -0.04 1.80 1.64 2r55A1 ARG 100 HG2 -0.18 -0.02 -0.31 -0.04 1.67 1.12 2r55A1 ARG 100 HG3 -0.17 0.03 -0.05 -0.04 1.67 1.44 2r55A1 ARG 100 HD2 -0.18 0.04 -0.09 -0.04 3.22 2.95 2r55A1 ARG 100 HD3 -0.17 -0.02 -0.06 -0.04 3.22 2.93 2r55A1 THR 101 H 0.01 0.51 0.37 -0.55 8.28 8.62 2r55A1 THR 101 HA 0.09 0.38 1.13 -0.75 4.39 5.23 2r55A1 THR 101 HB 0.20 -0.10 0.08 -0.04 4.32 4.46 2r55A1 THR 101 HG23 0.12 0.01 -0.16 -0.04 1.22 1.16 2r55A1 SER 102 H 0.04 0.60 0.40 -0.55 8.46 8.95 2r55A1 SER 102 HA -0.02 0.26 1.14 -0.75 4.49 5.12 2r55A1 SER 102 HB2 0.02 -0.29 0.20 -0.04 3.95 3.84 2r55A1 SER 102 HB3 0.05 0.14 0.04 -0.04 3.93 4.12 2r55A1 THR 103 H 0.16 0.67 0.37 -0.55 8.28 8.93 2r55A1 THR 103 HA 0.10 0.29 0.73 -0.75 4.39 4.75 2r55A1 THR 103 HB 0.12 0.08 0.10 -0.04 4.32 4.57 2r55A1 THR 103 HG23 0.28 0.03 -0.07 -0.04 1.22 1.42 2r55A1 PRO 104 HA 0.04 0.12 0.75 -0.51 4.44 4.85 2r55A1 PRO 104 HB2 0.01 -0.04 0.15 -0.04 2.28 2.36 2r55A1 PRO 104 HB3 0.03 0.01 0.02 -0.04 2.02 2.04 2r55A1 PRO 104 HG2 0.04 0.10 -0.00 -0.04 2.03 2.13 2r55A1 PRO 104 HG3 0.03 0.22 0.05 -0.04 2.03 2.29 2r55A1 PRO 104 HD2 0.07 0.04 0.08 -0.04 3.68 3.83 2r55A1 PRO 104 HD3 0.06 0.06 -0.24 -0.04 3.65 3.49 2r55A1 SER 105 H -0.03 0.04 0.12 -0.55 8.46 8.05 2r55A1 SER 105 HA -0.06 0.30 0.53 -0.75 4.49 4.50 2r55A1 SER 105 HB2 -0.03 -0.04 0.11 -0.04 3.95 3.94 2r55A1 SER 105 HB3 -0.04 -0.12 -0.03 -0.04 3.93 3.70 2r55A1 ALA 106 H -0.09 0.60 0.24 -0.55 8.40 8.61 2r55A1 ALA 106 HA 0.02 0.10 0.58 -0.75 4.34 4.29 2r55A1 ALA 106 HB3 -0.16 0.04 -0.08 -0.04 1.41 1.16 2r55A1 ALA 107 H 0.08 0.22 0.10 -0.55 8.40 8.25 2r55A1 ALA 107 HA 0.04 0.07 0.33 -0.75 4.34 4.04 2r55A1 ALA 107 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 2r55A1 MET 108 H 0.01 0.11 -0.13 -0.55 8.47 7.91 2r55A1 MET 108 HA -0.00 0.05 0.24 -0.75 4.52 4.05 2r55A1 MET 108 HB2 -0.00 0.22 -0.20 -0.04 2.15 2.12 2r55A1 MET 108 HB3 -0.00 0.03 0.17 -0.04 2.03 2.19 2r55A1 MET 108 HG2 0.01 -0.09 -0.14 -0.04 2.63 2.37 2r55A1 MET 108 HG3 0.01 0.03 -0.08 -0.04 2.56 2.47 2r55A1 MET 108 HE3 -0.00 0.01 0.00 -0.04 2.10 2.07 2r55A1 LYS 109 H -0.02 0.01 -0.35 -0.55 8.42 7.50 2r55A1 LYS 109 HA -0.04 0.00 0.15 -0.75 4.32 3.68 2r55A1 LYS 109 HB2 -0.02 0.18 -0.01 -0.04 1.87 1.98 2r55A1 LYS 109 HB3 -0.04 0.00 0.13 -0.04 1.79 1.84 2r55A1 LYS 109 HG2 -0.03 -0.00 -0.03 -0.04 1.46 1.36 2r55A1 LYS 109 HG3 -0.02 -0.10 -0.23 -0.04 1.46 1.07 2r55A1 LYS 109 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 2r55A1 LYS 109 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.57 2r55A1 LYS 109 HE2 -0.02 0.05 -0.07 -0.04 2.99 2.91 2r55A1 LYS 109 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2r55A1 LEU 110 H -0.04 0.37 -0.62 -0.55 8.37 7.54 2r55A1 LEU 110 HA -0.03 0.06 0.52 -0.75 4.35 4.14 2r55A1 LEU 110 HB2 -0.04 0.10 0.11 -0.04 1.64 1.76 2r55A1 LEU 110 HB3 -0.03 -0.11 0.03 -0.04 1.64 1.49 2r55A1 LEU 110 HG -0.02 0.12 0.05 -0.04 1.64 1.75 2r55A1 LEU 110 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.89 2r55A1 LEU 110 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 2r55A1 ILE 111 H -0.10 0.50 -0.16 -0.55 8.25 7.94 2r55A1 ILE 111 HA -0.11 0.16 0.84 -0.75 4.18 4.32 2r55A1 ILE 111 HB -0.29 -0.15 0.02 -0.04 1.89 1.43 2r55A1 ILE 111 HG12 -0.22 0.03 -0.14 -0.04 1.49 1.12 2r55A1 ILE 111 HG13 -0.18 -0.06 -0.33 -0.04 1.21 0.60 2r55A1 ILE 111 HG23 -0.27 0.05 -0.16 -0.04 0.93 0.51 2r55A1 ILE 111 HD13 -0.65 -0.03 -0.19 -0.04 0.88 -0.04 2r55A1 SER 112 H -0.07 0.15 -0.10 -0.55 8.46 7.89 2r55A1 SER 112 HA -0.09 0.03 0.46 -0.75 4.49 4.14 2r55A1 SER 112 HB2 -0.09 0.02 0.09 -0.04 3.95 3.92 2r55A1 SER 112 HB3 -0.06 -0.01 0.04 -0.04 3.93 3.86 2r55A1 PRO 113 HA -0.02 0.15 0.02 -0.51 4.44 4.08 2r55A1 PRO 113 HB2 -0.59 0.05 0.10 -0.04 2.28 1.79 2r55A1 PRO 113 HB3 -0.08 0.20 0.13 -0.04 2.02 2.23 2r55A1 PRO 113 HG2 -0.32 0.05 0.10 -0.04 2.03 1.82 2r55A1 PRO 113 HG3 -0.13 -0.13 0.08 -0.04 2.03 1.81 2r55A1 PRO 113 HD2 -0.19 0.14 0.19 -0.04 3.68 3.78 2r55A1 PRO 113 HD3 -0.12 0.02 0.21 -0.04 3.65 3.71 2r55A1 ARG 114 H 0.06 0.17 0.18 -0.55 8.46 8.31 2r55A1 ARG 114 HA -0.06 0.16 1.01 -0.75 4.34 4.70 2r55A1 ARG 114 HB2 -0.22 -0.09 -0.02 -0.04 1.90 1.53 2r55A1 ARG 114 HB3 -0.40 0.04 0.11 -0.04 1.80 1.51 2r55A1 ARG 114 HG2 -0.05 0.16 -0.18 -0.04 1.67 1.56 2r55A1 ARG 114 HG3 0.02 -0.10 -0.06 -0.04 1.67 1.49 2r55A1 ARG 114 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2r55A1 ARG 114 HD3 -0.12 -0.02 -0.08 -0.04 3.22 2.96 2r55A1 ASP 115 H -0.36 0.67 0.42 -0.55 8.40 8.59 2r55A1 ASP 115 HA -0.17 0.36 0.83 -0.75 4.63 4.89 2r55A1 ASP 115 HB2 -0.29 0.01 0.05 -0.04 2.71 2.44 2r55A1 ASP 115 HB3 -0.47 0.01 -0.02 -0.04 2.70 2.18 2r55A1 PHE 116 H 0.03 0.51 0.37 -0.55 8.34 8.69 2r55A1 PHE 116 HA -0.17 0.27 0.90 -0.75 4.62 4.87 2r55A1 PHE 116 HB2 -0.05 -0.00 0.02 -0.04 3.15 3.08 2r55A1 PHE 116 HB3 -0.05 -0.07 -0.11 -0.04 3.06 2.78 2r55A1 PHE 116 HD2 -0.07 0.03 -0.36 -0.04 7.28 6.84 2r55A1 PHE 116 HE2 -0.02 0.04 -0.27 -0.04 7.38 7.09 2r55A1 PHE 116 HZ 0.02 0.01 -0.19 -0.04 7.32 7.12 2r55A1 VAL 117 H 0.02 0.23 0.20 -0.55 8.24 8.13 2r55A1 VAL 117 HA -0.01 0.39 1.14 -0.75 4.13 4.89 2r55A1 VAL 117 HB 0.03 0.00 0.31 -0.04 2.12 2.43 2r55A1 VAL 117 HG13 0.03 -0.03 -0.02 -0.04 0.97 0.91 2r55A1 VAL 117 HG23 -0.07 0.03 -0.06 -0.04 0.95 0.80 2r55A1 ASP 118 H 0.02 0.59 0.28 -0.55 8.40 8.74 2r55A1 ASP 118 HA 0.07 0.24 0.96 -0.75 4.63 5.14 2r55A1 ASP 118 HB2 0.05 -0.04 -0.06 -0.04 2.71 2.62 2r55A1 ASP 118 HB3 0.05 0.03 -0.19 -0.04 2.70 2.54 2r55A1 LEU 119 H 0.01 0.78 0.33 -0.55 8.37 8.94 2r55A1 LEU 119 HA 0.02 0.15 0.95 -0.75 4.35 4.72 2r55A1 LEU 119 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.70 2r55A1 LEU 119 HB3 -0.01 -0.01 0.21 -0.04 1.64 1.78 2r55A1 LEU 119 HG -0.01 -0.01 -0.12 -0.04 1.64 1.46 2r55A1 LEU 119 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.88 2r55A1 LEU 119 HD23 -0.04 0.02 -0.01 -0.04 0.89 0.82 2r55A1 VAL 120 H 0.04 0.74 0.33 -0.55 8.24 8.79 2r55A1 VAL 120 HA 0.06 0.37 1.19 -0.75 4.13 5.00 2r55A1 VAL 120 HB 0.08 -0.05 -0.11 -0.04 2.12 2.00 2r55A1 VAL 120 HG13 0.08 0.00 0.00 -0.04 0.97 1.01 2r55A1 VAL 120 HG23 0.11 -0.02 -0.23 -0.04 0.95 0.77 2r55A1 LEU 121 H 0.06 0.77 0.41 -0.55 8.37 9.06 2r55A1 LEU 121 HA 0.05 0.20 1.05 -0.75 4.35 4.90 2r55A1 LEU 121 HB2 0.02 -0.08 -0.02 -0.04 1.64 1.52 2r55A1 LEU 121 HB3 0.03 0.04 0.16 -0.04 1.64 1.83 2r55A1 LEU 121 HG -0.00 -0.07 -0.16 -0.04 1.64 1.37 2r55A1 LEU 121 HD13 0.00 -0.03 -0.35 -0.04 0.93 0.52 2r55A1 LEU 121 HD23 0.00 0.03 -0.05 -0.04 0.89 0.82 2r55A1 VAL 122 H 0.09 0.61 0.36 -0.55 8.24 8.75 2r55A1 VAL 122 HA 0.17 0.30 1.05 -0.75 4.13 4.90 2r55A1 VAL 122 HB 0.13 -0.01 0.23 -0.04 2.12 2.43 2r55A1 VAL 122 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 2r55A1 VAL 122 HG23 0.43 0.00 0.02 -0.04 0.95 1.36 2r55A1 LYS 123 H -0.01 0.49 0.26 -0.55 8.42 8.62 2r55A1 LYS 123 HA -0.11 0.12 0.84 -0.75 4.32 4.41 2r55A1 LYS 123 HB2 -0.05 0.01 -0.23 -0.04 1.87 1.55 2r55A1 LYS 123 HB3 -0.08 -0.02 -0.05 -0.04 1.79 1.60 2r55A1 LYS 123 HG2 -0.47 0.06 -0.14 -0.04 1.46 0.87 2r55A1 LYS 123 HG3 -0.17 -0.00 0.04 -0.04 1.46 1.29 2r55A1 LYS 123 HD2 -0.07 -0.01 -0.07 -0.04 1.69 1.51 2r55A1 LYS 123 HD3 -0.10 -0.01 -0.12 -0.04 1.68 1.41 2r55A1 LYS 123 HE2 -0.31 0.02 -0.07 -0.04 2.99 2.59 2r55A1 LYS 123 HE3 -0.12 -0.01 -0.03 -0.04 2.99 2.78 2r55A1 ARG 124 H -0.22 0.19 0.16 -0.55 8.46 8.04 2r55A1 ARG 124 HA -0.12 0.21 0.96 -0.75 4.34 4.64 2r55A1 ARG 124 HB2 -0.13 -0.03 0.05 -0.04 1.90 1.75 2r55A1 ARG 124 HB3 -0.13 0.12 0.05 -0.04 1.80 1.80 2r55A1 ARG 124 HG2 -0.25 0.04 -0.13 -0.04 1.67 1.30 2r55A1 ARG 124 HG3 -0.15 -0.13 -0.13 -0.04 1.67 1.22 2r55A1 ARG 124 HD2 -0.10 -0.03 -0.02 -0.04 3.22 3.03 2r55A1 ARG 124 HD3 -0.11 0.03 -0.03 -0.04 3.22 3.07 2r55A1 TYR 125 H 0.13 0.86 0.24 -0.55 8.29 8.97 2r55A1 TYR 125 HA 0.00 0.20 0.80 -0.75 4.56 4.82 2r55A1 TYR 125 HB2 0.04 0.02 0.09 -0.04 3.06 3.17 2r55A1 TYR 125 HB3 0.03 -0.17 0.15 -0.04 2.98 2.96 2r55A1 TYR 125 HD2 0.05 0.02 -0.11 -0.04 7.15 7.07 2r55A1 TYR 125 HE2 0.07 0.02 -0.13 -0.04 6.85 6.77 2r55A1 GLU 126 H 0.18 0.15 0.17 -0.55 8.60 8.56 2r55A1 GLU 126 HA 0.03 0.16 0.33 -0.75 4.29 4.05 2r55A1 GLU 126 HB2 0.06 -0.02 0.10 -0.04 2.09 2.20 2r55A1 GLU 126 HB3 0.03 0.04 0.07 -0.04 1.99 2.09 2r55A1 GLU 126 HG2 0.05 -0.04 0.07 -0.04 2.34 2.38 2r55A1 GLU 126 HG3 0.05 0.02 0.05 -0.04 2.34 2.41 2r55A1 ASP 127 H 0.09 0.01 -0.14 -0.55 8.40 7.82 2r55A1 ASP 127 HA 0.02 0.17 0.52 -0.75 4.63 4.59 2r55A1 ASP 127 HB2 0.02 0.09 0.12 -0.04 2.71 2.89 2r55A1 ASP 127 HB3 0.03 -0.01 0.08 -0.04 2.70 2.76 2r55A1 GLY 128 H 0.05 0.23 -0.49 -0.55 8.43 7.68 2r55A1 GLY 128 HA2 -0.00 0.05 0.26 -0.51 4.01 3.81 2r55A1 GLY 128 HA3 0.01 0.17 0.77 -0.51 4.01 4.44 2r55A1 THR 129 H 0.07 -0.06 -0.15 -0.55 8.28 7.59 2r55A1 THR 129 HA 0.07 0.42 0.64 -0.75 4.39 4.76 2r55A1 THR 129 HB 0.17 -0.20 0.08 -0.04 4.32 4.33 2r55A1 THR 129 HG23 0.24 0.02 -0.25 -0.04 1.22 1.19 2r55A1 ILE 130 H 0.00 0.57 0.47 -0.55 8.25 8.74 2r55A1 ILE 130 HA -0.20 0.10 0.93 -0.75 4.18 4.26 2r55A1 ILE 130 HB -0.57 -0.05 0.14 -0.04 1.89 1.37 2r55A1 ILE 130 HG12 -0.31 0.01 -0.02 -0.04 1.49 1.13 2r55A1 ILE 130 HG13 -0.18 0.15 0.05 -0.04 1.21 1.19 2r55A1 ILE 130 HG23 -1.39 -0.00 0.00 -0.04 0.93 -0.50 2r55A1 ILE 130 HD13 -0.39 -0.02 -0.03 -0.04 0.88 0.40 2r55A1 SER 131 H -0.11 0.50 0.34 -0.55 8.46 8.64 2r55A1 SER 131 HA 0.08 0.28 1.19 -0.75 4.49 5.29 2r55A1 SER 131 HB2 -0.70 0.11 0.14 -0.04 3.95 3.45 2r55A1 SER 131 HB3 0.02 -0.12 -0.11 -0.04 3.93 3.68 2r55A1 SER 132 H 0.09 0.67 0.46 -0.55 8.46 9.14 2r55A1 SER 132 HA 0.23 0.24 1.06 -0.75 4.49 5.26 2r55A1 SER 132 HB2 0.14 0.02 0.03 -0.04 3.95 4.09 2r55A1 SER 132 HB3 0.28 0.04 -0.00 -0.04 3.93 4.20 2r55A1 ASN 133 H 0.10 0.39 0.22 -0.55 8.53 8.69 2r55A1 ASN 133 HA 0.08 0.27 0.97 -0.75 4.76 5.33 2r55A1 ASN 133 HB2 0.05 0.02 0.21 -0.04 2.88 3.12 2r55A1 ASN 133 HB3 0.05 -0.06 -0.09 -0.04 2.79 2.65 2r55A1 ASN 133 HD21 0.03 -0.03 -0.23 -0.04 7.03 6.75 2r55A1 ASN 133 HD22 0.05 0.29 -0.11 -0.04 7.74 7.92 2r55A1 ALA 134 H 0.11 0.68 0.39 -0.55 8.40 9.03 2r55A1 ALA 134 HA 0.06 0.34 1.08 -0.75 4.34 5.07 2r55A1 ALA 134 HB3 0.08 -0.02 -0.11 -0.04 1.41 1.31 2r55A1 THR 135 H 0.03 0.66 0.34 -0.55 8.28 8.76 2r55A1 THR 135 HA 0.05 0.16 0.30 -0.75 4.39 4.14 2r55A1 THR 135 HB 0.02 -0.06 -0.09 -0.04 4.32 4.15 2r55A1 THR 135 HG23 -0.10 0.07 -0.07 -0.04 1.22 1.08 2r55A1 HIS 136 H 0.13 0.59 0.27 -0.55 8.41 8.85 2r55A1 HIS 136 HA 0.07 0.14 0.58 -0.75 4.63 4.66 2r55A1 HIS 136 HB2 0.25 0.03 0.20 -0.04 3.26 3.70 2r55A1 HIS 136 HB3 0.06 -0.03 0.25 -0.04 3.20 3.45 2r55A1 HIS 136 HD2 0.11 -0.03 -0.20 -0.04 6.97 6.80 2r55A1 HIS 136 HE1 -0.04 -0.00 0.02 -0.04 7.75 7.69 2r55A1 VAL 137 H 0.13 0.91 0.48 -0.55 8.24 9.21 2r55A1 VAL 137 HA -0.01 0.03 0.51 -0.75 4.13 3.91 2r55A1 VAL 137 HB -0.04 0.07 -0.01 -0.04 2.12 2.10 2r55A1 VAL 137 HG13 0.06 -0.03 -0.24 -0.04 0.97 0.72 2r55A1 VAL 137 HG23 0.02 0.03 -0.01 -0.04 0.95 0.96 2r55A1 GLU 138 H 0.10 0.11 0.12 -0.55 8.60 8.38 2r55A1 GLU 138 HA 0.13 0.14 0.75 -0.75 4.29 4.55 2r55A1 GLU 138 HB2 0.07 -0.03 0.14 -0.04 2.09 2.23 2r55A1 GLU 138 HB3 0.08 0.01 -0.04 -0.04 1.99 2.00 2r55A1 GLU 138 HG2 0.15 0.05 0.03 -0.04 2.34 2.53 2r55A1 GLU 138 HG3 0.19 -0.03 0.00 -0.04 2.34 2.47 2r55A1 HIS 139 H 0.14 0.32 0.11 -0.55 8.41 8.44 2r55A1 HIS 139 HA 0.03 0.20 0.81 -0.75 4.63 4.92 2r55A1 HIS 139 HB2 0.02 0.08 -0.23 -0.04 3.26 3.09 2r55A1 HIS 139 HB3 -0.00 0.04 0.07 -0.04 3.20 3.27 2r55A1 HIS 139 HD2 0.03 0.01 -0.05 -0.04 6.97 6.91 2r55A1 HIS 139 HE1 -0.01 0.05 -0.09 -0.04 7.75 7.67 2r55A1 PRO 140 HA 0.06 0.08 0.32 -0.51 4.44 4.39 2r55A1 PRO 140 HB2 0.00 0.03 -0.04 -0.04 2.28 2.23 2r55A1 PRO 140 HB3 0.01 0.04 0.09 -0.04 2.02 2.11 2r55A1 PRO 140 HG2 -0.08 0.04 0.04 -0.04 2.03 1.99 2r55A1 PRO 140 HG3 -0.02 0.04 0.03 -0.04 2.03 2.04 2r55A1 PRO 140 HD2 -0.36 0.11 0.16 -0.04 3.68 3.55 2r55A1 PRO 140 HD3 -0.07 0.21 0.01 -0.04 3.65 3.76 2r55A1 LEU 141 H 0.75 0.04 -0.64 -0.55 8.37 7.96 2r55A1 LEU 141 HA 0.05 0.20 0.82 -0.75 4.35 4.67 2r55A1 LEU 141 HB2 0.18 -0.05 -0.06 -0.04 1.64 1.67 2r55A1 LEU 141 HB3 -0.07 -0.02 -0.05 -0.04 1.64 1.46 2r55A1 LEU 141 HG -0.05 0.03 0.12 -0.04 1.64 1.70 2r55A1 LEU 141 HD13 0.01 0.00 0.04 -0.04 0.93 0.94 2r55A1 LEU 141 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2r55A1 CYS 142 H 0.08 0.54 -0.19 -0.55 8.50 8.38 2r55A1 CYS 142 HA -0.06 0.16 0.55 -0.75 4.58 4.47 2r55A1 CYS 142 HB2 -0.17 -0.01 -0.25 -0.04 2.97 2.50 2r55A1 CYS 142 HB3 -0.08 -0.06 0.11 -0.04 2.97 2.90 2r55A1 PRO 143 HA 0.01 0.10 0.57 -0.51 4.44 4.60 2r55A1 PRO 143 HB2 0.01 0.09 0.05 -0.04 2.28 2.38 2r55A1 PRO 143 HB3 0.02 -0.04 0.03 -0.04 2.02 1.99 2r55A1 PRO 143 HG2 -0.00 0.05 -0.06 -0.04 2.03 1.98 2r55A1 PRO 143 HG3 0.01 0.05 -0.04 -0.04 2.03 2.01 2r55A1 PRO 143 HD2 -0.03 0.11 -0.03 -0.04 3.68 3.69 2r55A1 PRO 143 HD3 -0.01 0.10 -0.27 -0.04 3.65 3.43 2r55A1 PRO 144 HA -0.05 0.00 0.44 -0.51 4.44 4.31 2r55A1 PRO 144 HB2 0.00 -0.01 0.06 -0.04 2.28 2.29 2r55A1 PRO 144 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 2r55A1 PRO 144 HG2 0.02 0.00 0.09 -0.04 2.03 2.10 2r55A1 PRO 144 HG3 -0.01 0.04 0.11 -0.04 2.03 2.12 2r55A1 PRO 144 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 2r55A1 PRO 144 HD3 0.01 0.09 0.19 -0.04 3.65 3.90 2r55A1 LYS 145 H -0.02 0.09 0.12 -0.55 8.42 8.04 2r55A1 LYS 145 HA 0.01 0.16 0.61 -0.75 4.32 4.35 2r55A1 LYS 145 HB2 -0.07 -0.07 0.01 -0.04 1.87 1.70 2r55A1 LYS 145 HB3 0.07 0.07 -0.07 -0.04 1.79 1.83 2r55A1 LYS 145 HG2 -0.08 0.17 -0.13 -0.04 1.46 1.38 2r55A1 LYS 145 HG3 -0.20 -0.04 -0.07 -0.04 1.46 1.12 2r55A1 LYS 145 HD2 -0.05 -0.01 -0.04 -0.04 1.69 1.56 2r55A1 LYS 145 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.60 2r55A1 LYS 145 HE2 -0.07 0.03 -0.05 -0.04 2.99 2.86 2r55A1 LYS 145 HE3 -0.14 -0.02 -0.06 -0.04 2.99 2.73 2r55A1 PRO 146 HA 0.03 0.01 0.44 -0.51 4.44 4.41 2r55A1 PRO 146 HB2 0.02 0.02 0.01 -0.04 2.28 2.29 2r55A1 PRO 146 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 2r55A1 PRO 146 HG2 0.07 0.03 0.11 -0.04 2.03 2.20 2r55A1 PRO 146 HG3 0.03 0.03 0.08 -0.04 2.03 2.12 2r55A1 PRO 146 HD2 0.04 0.09 0.19 -0.04 3.68 3.97 2r55A1 PRO 146 HD3 0.03 0.17 0.18 -0.04 3.65 3.98 2r55A1 GLY 147 H -0.00 0.12 0.18 -0.55 8.43 8.19 2r55A1 GLY 147 HA2 -0.10 -0.04 0.30 -0.51 4.01 3.66 2r55A1 GLY 147 HA3 -0.15 0.08 0.41 -0.51 4.01 3.84 2r55A1 PHE 148 H 0.17 0.41 -0.36 -0.55 8.34 8.00 2r55A1 PHE 148 HA -0.08 0.36 0.74 -0.75 4.62 4.89 2r55A1 PHE 148 HB2 -0.10 -0.08 -0.11 -0.04 3.15 2.83 2r55A1 PHE 148 HB3 -0.14 0.00 -0.20 -0.04 3.06 2.68 2r55A1 PHE 148 HD2 -0.07 0.04 -0.44 -0.04 7.28 6.77 2r55A1 PHE 148 HE2 -0.04 0.02 -0.09 -0.04 7.38 7.23 2r55A1 PHE 148 HZ -0.03 -0.04 -0.09 -0.04 7.32 7.11 2r55A1 VAL 149 H -0.02 0.60 0.23 -0.55 8.24 8.51 2r55A1 VAL 149 HA -0.04 0.06 0.83 -0.75 4.13 4.23 2r55A1 VAL 149 HB -0.09 0.05 0.05 -0.04 2.12 2.09 2r55A1 VAL 149 HG13 -0.08 0.02 -0.16 -0.04 0.97 0.71 2r55A1 VAL 149 HG23 -0.02 0.00 -0.04 -0.04 0.95 0.85 2r55A1 ARG 150 H -0.12 0.11 0.12 -0.55 8.46 8.01 2r55A1 ARG 150 HA -0.37 0.23 0.88 -0.75 4.34 4.32 2r55A1 ARG 150 HB2 -0.19 -0.03 0.12 -0.04 1.90 1.75 2r55A1 ARG 150 HB3 -0.20 -0.08 0.22 -0.04 1.80 1.70 2r55A1 ARG 150 HG2 -0.29 -0.08 0.01 -0.04 1.67 1.27 2r55A1 ARG 150 HG3 -1.26 0.01 -0.23 -0.04 1.67 0.15 2r55A1 ARG 150 HD2 -0.48 -0.05 0.08 -0.04 3.22 2.73 2r55A1 ARG 150 HD3 -0.47 0.25 0.17 -0.04 3.22 3.13 2r55A1 GLY 151 H -0.80 0.54 0.31 -0.55 8.43 7.92 2r55A1 GLY 151 HA2 -0.32 0.18 0.70 -0.51 4.01 4.06 2r55A1 GLY 151 HA3 -0.71 -0.04 0.24 -0.51 4.01 2.99 2r55A1 PHE 152 H 0.13 0.52 0.17 -0.55 8.34 8.61 2r55A1 PHE 152 HA 0.02 0.11 0.88 -0.75 4.62 4.87 2r55A1 PHE 152 HB2 -0.35 -0.06 0.13 -0.04 3.15 2.83 2r55A1 PHE 152 HB3 -0.76 0.04 0.02 -0.04 3.06 2.32 2r55A1 PHE 152 HD2 -0.15 -0.04 -0.03 -0.04 7.28 7.02 2r55A1 PHE 152 HE2 -0.04 -0.03 -0.03 -0.04 7.38 7.23 2r55A1 PHE 152 HZ -0.05 -0.03 -0.03 -0.04 7.32 7.17 2r55A1 ASN 153 H 0.18 0.14 0.03 -0.55 8.53 8.33 2r55A1 ASN 153 HA -0.08 0.06 0.81 -0.75 4.76 4.80 2r55A1 ASN 153 HB2 0.03 -0.09 -0.07 -0.04 2.88 2.71 2r55A1 ASN 153 HB3 -0.01 0.24 -0.17 -0.04 2.79 2.82 2r55A1 ASN 153 HD21 -0.56 0.04 -0.16 -0.04 7.03 6.31 2r55A1 ASN 153 HD22 -0.08 -0.02 -0.19 -0.04 7.74 7.41 2r55A1 HIS 154 H -0.08 0.80 0.32 -0.55 8.41 8.90 2r55A1 HIS 154 HA 0.02 0.08 0.81 -0.75 4.63 4.78 2r55A1 HIS 154 HB2 -0.95 0.07 0.10 -0.04 3.26 2.44 2r55A1 HIS 154 HB3 -0.51 0.00 0.16 -0.04 3.20 2.81 2r55A1 HIS 154 HD2 -0.85 0.04 -0.14 -0.04 6.97 5.97 2r55A1 HIS 154 HE1 -0.09 0.03 -0.04 -0.04 7.75 7.60 2r55A1 PRO 155 HA 0.17 0.22 0.37 -0.51 4.44 4.68 2r55A1 PRO 155 HB2 0.43 -0.02 0.09 -0.04 2.28 2.74 2r55A1 PRO 155 HB3 0.13 0.07 0.10 -0.04 2.02 2.27 2r55A1 PRO 155 HG2 0.16 0.00 0.09 -0.04 2.03 2.25 2r55A1 PRO 155 HG3 0.10 0.04 0.11 -0.04 2.03 2.24 2r55A1 PRO 155 HD2 0.07 0.04 0.18 -0.04 3.68 3.92 2r55A1 PRO 155 HD3 0.14 0.10 0.25 -0.04 3.65 4.10 2r55A1 CYS 156 H 0.20 0.32 0.42 -0.55 8.50 8.89 2r55A1 CYS 156 HA 0.42 0.08 0.74 -0.75 4.58 5.07 2r55A1 CYS 156 HB2 0.29 0.25 0.28 -0.04 2.97 3.76 2r55A1 CYS 156 HB3 0.32 0.02 -0.15 -0.04 2.97 3.11 2r55A1 GLY 157 H 0.34 0.53 0.42 -0.55 8.43 9.17 2r55A1 GLY 157 HA2 0.17 -0.01 0.28 -0.51 4.01 3.94 2r55A1 GLY 157 HA3 0.15 0.34 0.91 -0.51 4.01 4.90 2r55A1 CYS 158 H 0.11 0.29 0.36 -0.55 8.50 8.71 2r55A1 CYS 158 HA 0.20 0.25 1.13 -0.75 4.58 5.41 2r55A1 CYS 158 HB2 0.20 -0.05 0.05 -0.04 2.97 3.12 2r55A1 CYS 158 HB3 0.23 0.04 -0.19 -0.04 2.97 3.01 2r55A1 PHE 159 H 0.38 0.89 0.41 -0.55 8.34 9.46 2r55A1 PHE 159 HA 0.17 0.14 0.97 -0.75 4.62 5.15 2r55A1 PHE 159 HB2 0.11 0.03 0.26 -0.04 3.15 3.51 2r55A1 PHE 159 HB3 0.07 -0.03 0.00 -0.04 3.06 3.06 2r55A1 PHE 159 HD2 0.15 0.03 -0.09 -0.04 7.28 7.33 2r55A1 PHE 159 HE2 0.04 -0.01 -0.17 -0.04 7.38 7.20 2r55A1 PHE 159 HZ 0.05 -0.08 -0.57 -0.04 7.32 6.67 2r55A1 CYS 160 H 0.21 0.92 0.34 -0.55 8.50 9.42 2r55A1 CYS 160 HA 0.17 0.21 0.98 -0.75 4.58 5.19 2r55A1 CYS 160 HB2 0.17 -0.02 0.30 -0.04 2.97 3.37 2r55A1 CYS 160 HB3 0.18 -0.02 0.03 -0.04 2.97 3.12 2r55A1 GLU 161 H 0.10 0.80 0.26 -0.55 8.60 9.22 2r55A1 GLU 161 HA 0.06 0.10 0.88 -0.75 4.29 4.58 2r55A1 GLU 161 HB2 0.03 -0.05 0.10 -0.04 2.09 2.13 2r55A1 GLU 161 HB3 0.03 0.02 0.01 -0.04 1.99 2.00 2r55A1 GLU 161 HG2 0.10 -0.06 -0.21 -0.04 2.34 2.14 2r55A1 GLU 161 HG3 0.13 0.08 -0.26 -0.04 2.34 2.26 2r55A1 PRO 162 HA 0.01 0.11 0.57 -0.51 4.44 4.62 2r55A1 PRO 162 HB2 0.00 0.07 -0.01 -0.04 2.28 2.30 2r55A1 PRO 162 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 2r55A1 PRO 162 HG2 0.01 0.08 0.01 -0.04 2.03 2.09 2r55A1 PRO 162 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 2r55A1 PRO 162 HD2 0.03 -0.04 0.12 -0.04 3.68 3.76 2r55A1 PRO 162 HD3 0.03 0.23 -0.08 -0.04 3.65 3.78 2r55A1 LEU 163 H -0.01 0.34 0.26 -0.55 8.37 8.41 2r55A1 LEU 163 HA -0.02 0.18 0.90 -0.75 4.35 4.66 2r55A1 LEU 163 HB2 -0.04 0.10 -0.00 -0.04 1.64 1.66 2r55A1 LEU 163 HB3 -0.04 -0.01 -0.04 -0.04 1.64 1.51 2r55A1 LEU 163 HG -0.03 -0.01 -0.03 -0.04 1.64 1.52 2r55A1 LEU 163 HD13 -0.02 0.06 -0.16 -0.04 0.93 0.77 2r55A1 LEU 163 HD23 -0.06 -0.03 -0.20 -0.04 0.89 0.56 2r55A1 PRO 164 HA -0.01 0.17 0.41 -0.51 4.44 4.50 2r55A1 PRO 164 HB2 -0.01 0.01 0.12 -0.04 2.28 2.36 2r55A1 PRO 164 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 2r55A1 PRO 164 HG2 -0.01 0.02 0.09 -0.04 2.03 2.08 2r55A1 PRO 164 HG3 -0.01 0.07 0.04 -0.04 2.03 2.09 2r55A1 PRO 164 HD2 -0.02 0.08 0.17 -0.04 3.68 3.87 2r55A1 PRO 164 HD3 -0.01 0.22 0.26 -0.04 3.65 4.08 2r55A1 PRO 167 HA -0.02 0.06 -0.25 -0.51 4.44 3.71 2r55A1 PRO 167 HB2 -0.03 -0.35 0.28 -0.04 2.28 2.14 2r55A1 PRO 167 HB3 -0.02 0.01 0.20 -0.04 2.02 2.17 2r55A1 PRO 167 HG2 -0.02 -0.06 0.01 -0.04 2.03 1.91 2r55A1 PRO 167 HG3 -0.02 0.20 0.25 -0.04 2.03 2.42 2r55A1 PRO 167 HD2 -0.05 -0.06 -0.13 -0.04 3.68 3.40 2r55A1 PRO 167 HD3 -0.03 -0.07 -1.28 -0.04 3.65 2.22 2r55A1 THR 168 H -0.03 0.11 0.11 -0.55 8.28 7.92 2r55A1 THR 168 HA -0.02 0.12 0.49 -0.75 4.39 4.22 2r55A1 THR 168 HB -0.02 -0.01 0.15 -0.04 4.32 4.39 2r55A1 THR 168 HG23 -0.02 0.00 0.06 -0.04 1.22 1.22 2r55A1 LYS 169 H -0.06 0.27 -0.59 -0.55 8.42 7.49 2r55A1 LYS 169 HA -0.07 0.18 0.87 -0.75 4.32 4.55 2r55A1 LYS 169 HB2 -0.15 -0.01 -0.08 -0.04 1.87 1.58 2r55A1 LYS 169 HB3 -0.24 0.01 0.05 -0.04 1.79 1.57 2r55A1 LYS 169 HG2 -0.60 -0.00 -0.11 -0.04 1.46 0.70 2r55A1 LYS 169 HG3 -0.21 0.09 -0.22 -0.04 1.46 1.08 2r55A1 LYS 169 HD2 -0.11 -0.16 -0.24 -0.04 1.69 1.14 2r55A1 LYS 169 HD3 -0.17 0.03 -0.11 -0.04 1.68 1.38 2r55A1 LYS 169 HE2 -0.09 0.02 -0.08 -0.04 2.99 2.79 2r55A1 LYS 169 HE3 -0.06 0.06 -0.15 -0.04 2.99 2.79 2r55A1 THR 170 H -0.07 0.47 0.30 -0.55 8.28 8.42 2r55A1 THR 170 HA -0.00 0.16 0.91 -0.75 4.39 4.71 2r55A1 THR 170 HB 0.04 -0.05 -0.01 -0.04 4.32 4.25 2r55A1 THR 170 HG23 0.06 0.01 -0.21 -0.04 1.22 1.04 2r55A1 ASN 171 H 0.02 0.66 0.28 -0.55 8.53 8.94 2r55A1 ASN 171 HA 0.02 0.04 0.81 -0.75 4.76 4.88 2r55A1 ASN 171 HB2 -0.01 -0.01 0.06 -0.04 2.88 2.88 2r55A1 ASN 171 HB3 0.02 0.01 0.13 -0.04 2.79 2.90 2r55A1 ASN 171 HD21 -0.03 0.01 -0.12 -0.04 7.03 6.85 2r55A1 ASN 171 HD22 0.01 -0.01 -0.19 -0.04 7.74 7.51 2r55A1 LEU 172 H 0.11 0.51 0.26 -0.55 8.37 8.71 2r55A1 LEU 172 HA 0.15 0.38 1.10 -0.75 4.35 5.23 2r55A1 LEU 172 HB2 0.10 -0.06 -0.05 -0.04 1.64 1.59 2r55A1 LEU 172 HB3 0.22 0.10 0.18 -0.04 1.64 2.10 2r55A1 LEU 172 HG 0.13 -0.02 -0.35 -0.04 1.64 1.36 2r55A1 LEU 172 HD13 0.15 0.04 -0.14 -0.04 0.93 0.95 2r55A1 LEU 172 HD23 -0.23 -0.02 -0.13 -0.04 0.89 0.48 2r55A1 VAL 173 H 0.17 0.47 0.29 -0.55 8.24 8.63 2r55A1 VAL 173 HA -0.01 0.42 1.16 -0.75 4.13 4.95 2r55A1 VAL 173 HB 0.06 -0.08 0.17 -0.04 2.12 2.24 2r55A1 VAL 173 HG13 -0.34 0.03 -0.01 -0.04 0.97 0.61 2r55A1 VAL 173 HG23 -0.04 -0.02 -0.08 -0.04 0.95 0.78 2r55A1 THR 174 H -0.16 0.57 0.40 -0.55 8.28 8.54 2r55A1 THR 174 HA 0.05 0.27 1.28 -0.75 4.39 5.24 2r55A1 THR 174 HB -0.12 0.07 0.00 -0.04 4.32 4.24 2r55A1 THR 174 HG23 0.15 -0.01 -0.24 -0.04 1.22 1.08 2r55A1 PHE 175 H 0.26 0.64 0.40 -0.55 8.34 9.08 2r55A1 PHE 175 HA 0.06 0.47 1.25 -0.75 4.62 5.64 2r55A1 PHE 175 HB2 0.29 -0.13 0.17 -0.04 3.15 3.44 2r55A1 PHE 175 HB3 0.17 0.06 0.04 -0.04 3.06 3.28 2r55A1 PHE 175 HD2 0.24 0.02 -0.15 -0.04 7.28 7.35 2r55A1 PHE 175 HE2 0.02 0.01 -0.18 -0.04 7.38 7.19 2r55A1 PHE 175 HZ 0.01 0.14 -0.32 -0.04 7.32 7.11 2r55A1 PHE 176 H 0.25 0.44 0.27 -0.55 8.34 8.75 2r55A1 PHE 176 HA 0.07 0.10 0.85 -0.75 4.62 4.88 2r55A1 PHE 176 HB2 0.08 -0.01 0.15 -0.04 3.15 3.33 2r55A1 PHE 176 HB3 -0.04 -0.05 0.01 -0.04 3.06 2.95 2r55A1 PHE 176 HD2 0.00 0.06 -0.25 -0.04 7.28 7.05 2r55A1 PHE 176 HE2 -0.29 0.02 -0.20 -0.04 7.38 6.87 2r55A1 PHE 176 HZ -0.96 0.02 -0.11 -0.04 7.32 6.23 2r55A1 HIS 177 H 0.20 0.17 -0.01 -0.55 8.41 8.22 2r55A1 HIS 177 HA 0.17 0.22 0.94 -0.75 4.63 5.21 2r55A1 HIS 177 HB2 0.22 0.09 -0.25 -0.04 3.26 3.29 2r55A1 HIS 177 HB3 0.17 0.13 -0.00 -0.04 3.20 3.45 2r55A1 HIS 177 HD2 0.28 0.12 -0.10 -0.04 6.97 7.22 2r55A1 HIS 177 HE1 0.22 -0.04 0.00 -0.04 7.75 7.89 2r55A1 THR 178 H -0.02 0.21 0.01 -0.55 8.28 7.93 2r55A1 THR 178 HA -0.04 0.12 0.44 -0.75 4.39 4.16 2r55A1 THR 178 HB -0.12 -0.01 0.04 -0.04 4.32 4.19 2r55A1 THR 178 HG23 0.25 -0.02 -0.34 -0.04 1.22 1.07 2r55A1 ASP 179 H -0.01 0.74 0.28 -0.55 8.40 8.86 2r55A1 ASP 179 HA 0.23 0.10 0.94 -0.75 4.63 5.14 2r55A1 ASP 179 HB2 -0.50 0.02 0.11 -0.04 2.71 2.29 2r55A1 ASP 179 HB3 0.04 0.06 0.33 -0.04 2.70 3.09 2r55A1 LEU 180 H 0.36 0.20 -0.07 -0.55 8.37 8.31 2r55A1 LEU 180 HA 0.22 0.06 0.42 -0.75 4.35 4.29 2r55A1 LEU 180 HB2 0.19 -0.03 0.05 -0.04 1.64 1.80 2r55A1 LEU 180 HB3 0.06 0.08 -0.05 -0.04 1.64 1.70 2r55A1 LEU 180 HG 0.50 -0.06 -0.06 -0.04 1.64 1.99 2r55A1 LEU 180 HD13 -0.17 -0.00 -0.04 -0.04 0.93 0.68 2r55A1 LEU 180 HD23 0.19 0.02 -0.09 -0.04 0.89 0.97 2r55A1 SER 181 H 0.17 -0.07 -0.27 -0.55 8.46 7.75 2r55A1 SER 181 HA 0.08 0.00 0.23 -0.75 4.49 4.04 2r55A1 SER 181 HB2 0.19 -0.06 -0.03 -0.04 3.95 4.02 2r55A1 SER 181 HB3 -0.01 0.24 -0.42 -0.04 3.93 3.70 2r55A1 GLY 182 H -0.07 0.11 0.16 -0.55 8.43 8.09 2r55A1 GLY 182 HA2 -0.15 0.01 0.35 -0.51 4.01 3.71 2r55A1 GLY 182 HA3 -0.02 0.06 0.51 -0.51 4.01 4.05 2r55A1 TYR 183 H 0.12 0.18 0.06 -0.55 8.29 8.10 2r55A1 TYR 183 HA 0.03 0.16 0.82 -0.75 4.56 4.81 2r55A1 TYR 183 HB2 0.00 0.01 0.16 -0.04 3.06 3.19 2r55A1 TYR 183 HB3 0.01 -0.01 0.09 -0.04 2.98 3.03 2r55A1 TYR 183 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.05 2r55A1 TYR 183 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.79 2r55A1 LEU 184 H 0.05 0.23 -0.04 -0.55 8.37 8.06 2r55A1 LEU 184 HA 0.05 0.26 0.92 -0.75 4.35 4.82 2r55A1 LEU 184 HB2 0.05 -0.03 0.03 -0.04 1.64 1.65 2r55A1 LEU 184 HB3 0.03 0.05 -0.04 -0.04 1.64 1.63 2r55A1 LEU 184 HG 0.02 -0.03 -0.17 -0.04 1.64 1.43 2r55A1 LEU 184 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 2r55A1 LEU 184 HD23 -0.00 0.03 -0.02 -0.04 0.89 0.85 2r55A1 PRO 185 HA 0.04 0.08 0.51 -0.51 4.44 4.56 2r55A1 PRO 185 HB2 0.02 -0.15 -0.04 -0.04 2.28 2.07 2r55A1 PRO 185 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 2r55A1 PRO 185 HG2 0.02 0.05 0.09 -0.04 2.03 2.15 2r55A1 PRO 185 HG3 0.03 0.08 0.10 -0.04 2.03 2.20 2r55A1 PRO 185 HD2 0.02 0.09 0.23 -0.04 3.68 3.98 2r55A1 PRO 185 HD3 0.04 0.32 0.29 -0.04 3.65 4.26 2r55A1 GLN 186 H 0.03 0.15 0.17 -0.55 8.47 8.27 2r55A1 GLN 186 HA 0.05 0.16 0.50 -0.75 4.36 4.32 2r55A1 GLN 186 HB2 0.01 -0.02 0.19 -0.04 2.15 2.30 2r55A1 GLN 186 HB3 0.01 0.03 -0.03 -0.04 2.02 1.99 2r55A1 GLN 186 HG2 0.02 0.03 0.05 -0.04 2.40 2.47 2r55A1 GLN 186 HG3 -0.00 0.05 0.02 -0.04 2.39 2.42 2r55A1 GLN 186 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.93 2r55A1 GLN 186 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.64 2r55A1 ASN 187 H 0.02 0.14 0.02 -0.55 8.53 8.15 2r55A1 ASN 187 HA 0.01 0.06 0.16 -0.75 4.76 4.24 2r55A1 ASN 187 HB2 0.01 0.07 0.02 -0.04 2.88 2.94 2r55A1 ASN 187 HB3 0.01 0.03 0.09 -0.04 2.79 2.87 2r55A1 ASN 187 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 2r55A1 ASN 187 HD22 0.01 0.03 0.00 -0.04 7.74 7.74 2r55A1 VAL 188 H 0.02 0.05 -0.55 -0.55 8.24 7.21 2r55A1 VAL 188 HA 0.02 0.05 0.42 -0.75 4.13 3.87 2r55A1 VAL 188 HB 0.01 0.16 0.00 -0.04 2.12 2.26 2r55A1 VAL 188 HG13 -0.04 0.02 -0.21 -0.04 0.97 0.70 2r55A1 VAL 188 HG23 0.00 -0.00 -0.00 -0.04 0.95 0.91 2r55A1 VAL 189 H 0.05 0.34 -0.06 -0.55 8.24 8.03 2r55A1 VAL 189 HA 0.03 -0.01 0.37 -0.75 4.13 3.76 2r55A1 VAL 189 HB 0.15 0.09 0.19 -0.04 2.12 2.51 2r55A1 VAL 189 HG13 0.49 -0.02 -0.05 -0.04 0.97 1.34 2r55A1 VAL 189 HG23 0.10 0.04 0.03 -0.04 0.95 1.08 2r55A1 ASP 190 H 0.08 0.54 -0.15 -0.55 8.40 8.32 2r55A1 ASP 190 HA 0.17 0.01 0.33 -0.75 4.63 4.39 2r55A1 ASP 190 HB2 0.01 -0.02 -0.03 -0.04 2.71 2.63 2r55A1 ASP 190 HB3 -0.04 0.02 -0.02 -0.04 2.70 2.62 2r55A1 SER 191 H 0.06 0.47 -0.35 -0.55 8.46 8.09 2r55A1 SER 191 HA 0.03 0.07 0.64 -0.75 4.49 4.47 2r55A1 SER 191 HB2 0.05 0.04 0.09 -0.04 3.95 4.09 2r55A1 SER 191 HB3 0.03 -0.08 0.07 -0.04 3.93 3.90 2r55A1 PHE 192 H 0.11 0.39 -0.06 -0.55 8.34 8.24 2r55A1 PHE 192 HA -0.10 -0.02 0.27 -0.75 4.62 4.01 2r55A1 PHE 192 HB2 -0.17 -0.01 0.06 -0.04 3.15 2.99 2r55A1 PHE 192 HB3 -0.37 0.11 0.19 -0.04 3.06 2.95 2r55A1 PHE 192 HD2 -0.88 -0.04 -0.04 -0.04 7.28 6.27 2r55A1 PHE 192 HE2 -0.25 0.00 -0.07 -0.04 7.38 7.02 2r55A1 PHE 192 HZ -0.08 0.08 -0.08 -0.04 7.32 7.20 2r55A1 PHE 193 H -0.07 0.43 -0.02 -0.55 8.34 8.13 2r55A1 PHE 193 HA -0.43 -0.02 0.24 -0.75 4.62 3.65 2r55A1 PHE 193 HB2 -0.62 0.11 0.06 -0.04 3.15 2.66 2r55A1 PHE 193 HB3 -1.18 -0.02 -0.07 -0.04 3.06 1.75 2r55A1 PHE 193 HD2 0.11 0.03 -0.02 -0.04 7.28 7.35 2r55A1 PHE 193 HE2 0.21 -0.02 -0.03 -0.04 7.38 7.50 2r55A1 PHE 193 HZ 0.22 -0.05 -0.09 -0.04 7.32 7.36 2r55A1 PRO 194 HA 0.00 0.02 0.45 -0.51 4.44 4.40 2r55A1 PRO 194 HB2 0.01 0.04 0.06 -0.04 2.28 2.35 2r55A1 PRO 194 HB3 0.08 -0.02 0.05 -0.04 2.02 2.09 2r55A1 PRO 194 HG2 0.04 0.20 0.09 -0.04 2.03 2.32 2r55A1 PRO 194 HG3 0.16 -0.00 0.05 -0.04 2.03 2.20 2r55A1 PRO 194 HD2 -0.02 0.12 -0.42 -0.04 3.68 3.32 2r55A1 PRO 194 HD3 -0.15 0.05 0.02 -0.04 3.65 3.54 2r55A1 ARG 195 H -0.09 0.43 -0.18 -0.55 8.46 8.07 2r55A1 ARG 195 HA -0.03 -0.03 0.33 -0.75 4.34 3.86 2r55A1 ARG 195 HB2 -0.13 0.23 0.15 -0.04 1.90 2.10 2r55A1 ARG 195 HB3 -0.05 -0.08 0.03 -0.04 1.80 1.65 2r55A1 ARG 195 HG2 -0.01 -0.09 0.04 -0.04 1.67 1.57 2r55A1 ARG 195 HG3 -0.02 0.29 0.11 -0.04 1.67 2.01 2r55A1 ARG 195 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.15 2r55A1 ARG 195 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2r55A1 SER 196 H -0.32 0.49 -0.20 -0.55 8.46 7.89 2r55A1 SER 196 HA -0.18 -0.01 0.39 -0.75 4.49 3.94 2r55A1 SER 196 HB2 -1.32 0.05 -0.07 -0.04 3.95 2.57 2r55A1 SER 196 HB3 -0.15 0.10 0.08 -0.04 3.93 3.92 2r55A1 MET 197 H -0.02 0.62 -0.10 -0.55 8.47 8.41 2r55A1 MET 197 HA 0.04 0.02 0.46 -0.75 4.52 4.28 2r55A1 MET 197 HB2 -0.18 0.00 0.06 -0.04 2.15 1.99 2r55A1 MET 197 HB3 -0.05 0.15 0.14 -0.04 2.03 2.23 2r55A1 MET 197 HG2 -0.14 0.03 -0.09 -0.04 2.63 2.39 2r55A1 MET 197 HG3 0.01 -0.06 -0.16 -0.04 2.56 2.32 2r55A1 MET 197 HE3 -0.44 0.00 -0.24 -0.04 2.10 1.38 2r55A1 THR 198 H 0.03 0.48 -0.03 -0.55 8.28 8.21 2r55A1 THR 198 HA 0.06 0.03 0.43 -0.75 4.39 4.15 2r55A1 THR 198 HB 0.02 -0.01 0.02 -0.04 4.32 4.31 2r55A1 THR 198 HG23 -0.01 0.04 -0.04 -0.04 1.22 1.17 2r55A1 ARG 199 H 0.09 0.50 -0.23 -0.55 8.46 8.26 2r55A1 ARG 199 HA 0.09 0.03 0.59 -0.75 4.34 4.30 2r55A1 ARG 199 HB2 0.06 0.24 0.18 -0.04 1.90 2.34 2r55A1 ARG 199 HB3 0.10 -0.04 -0.05 -0.04 1.80 1.77 2r55A1 ARG 199 HG2 0.05 -0.03 0.04 -0.04 1.67 1.68 2r55A1 ARG 199 HG3 0.04 -0.05 0.03 -0.04 1.67 1.65 2r55A1 ARG 199 HD2 0.00 0.07 -0.01 -0.04 3.22 3.25 2r55A1 ARG 199 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.12 2r55A1 PHE 200 H 0.34 0.42 -0.21 -0.55 8.34 8.34 2r55A1 PHE 200 HA 0.23 -0.01 0.46 -0.75 4.62 4.55 2r55A1 PHE 200 HB2 0.28 0.06 0.11 -0.04 3.15 3.57 2r55A1 PHE 200 HB3 0.19 0.18 0.23 -0.04 3.06 3.62 2r55A1 PHE 200 HD2 -0.00 0.01 -0.10 -0.04 7.28 7.15 2r55A1 PHE 200 HE2 -0.09 0.02 -0.13 -0.04 7.38 7.13 2r55A1 PHE 200 HZ 0.17 0.01 -0.13 -0.04 7.32 7.32 2r55A1 TYR 201 H 0.48 0.45 -0.19 -0.55 8.29 8.49 2r55A1 TYR 201 HA -0.11 0.03 0.32 -0.75 4.56 4.04 2r55A1 TYR 201 HB2 0.06 0.08 0.07 -0.04 3.06 3.23 2r55A1 TYR 201 HB3 0.01 -0.01 -0.13 -0.04 2.98 2.81 2r55A1 TYR 201 HD2 0.13 0.14 -0.06 -0.04 7.15 7.32 2r55A1 TYR 201 HE2 -0.01 0.07 -0.04 -0.04 6.85 6.83 2r55A1 ALA 202 H 0.15 0.46 -0.17 -0.55 8.40 8.29 2r55A1 ALA 202 HA 0.03 -0.00 0.48 -0.75 4.34 4.09 2r55A1 ALA 202 HB3 0.05 0.03 0.15 -0.04 1.41 1.60 2r55A1 ASN 203 H 0.06 0.62 -0.26 -0.55 8.53 8.41 2r55A1 ASN 203 HA 0.04 -0.02 0.39 -0.75 4.76 4.42 2r55A1 ASN 203 HB2 0.23 0.09 0.21 -0.04 2.88 3.37 2r55A1 ASN 203 HB3 0.47 0.07 -0.06 -0.04 2.79 3.23 2r55A1 ASN 203 HD21 0.10 -0.07 0.13 -0.04 7.03 7.16 2r55A1 ASN 203 HD22 0.17 -0.15 0.21 -0.04 7.74 7.93 2r55A1 LEU 204 H -0.28 0.74 0.02 -0.55 8.37 8.30 2r55A1 LEU 204 HA -1.49 -0.02 0.32 -0.75 4.35 2.41 2r55A1 LEU 204 HB2 -0.96 0.12 0.06 -0.04 1.64 0.82 2r55A1 LEU 204 HB3 -0.51 0.07 0.05 -0.04 1.64 1.21 2r55A1 LEU 204 HG -0.64 0.00 -0.09 -0.04 1.64 0.87 2r55A1 LEU 204 HD13 -0.28 -0.02 -0.20 -0.04 0.93 0.39 2r55A1 LEU 204 HD23 -1.07 -0.01 -0.03 -0.04 0.89 -0.26 2r55A1 GLN 205 H -0.18 0.57 -0.44 -0.55 8.47 7.87 2r55A1 GLN 205 HA -0.12 -0.05 0.37 -0.75 4.36 3.80 2r55A1 GLN 205 HB2 -0.06 0.25 0.18 -0.04 2.15 2.48 2r55A1 GLN 205 HB3 -0.06 -0.07 -0.01 -0.04 2.02 1.84 2r55A1 GLN 205 HG2 0.02 -0.12 0.05 -0.04 2.40 2.31 2r55A1 GLN 205 HG3 -0.01 -0.02 -0.00 -0.04 2.39 2.32 2r55A1 GLN 205 HE21 0.07 -0.05 -0.09 -0.04 6.97 6.85 2r55A1 GLN 205 HE22 0.12 0.06 -0.04 -0.04 7.69 7.78 2r55A1 LYS 206 H -0.12 0.46 -0.01 -0.55 8.42 8.20 2r55A1 LYS 206 HA -0.09 -0.03 0.42 -0.75 4.32 3.86 2r55A1 LYS 206 HB2 -0.05 -0.02 0.14 -0.04 1.87 1.89 2r55A1 LYS 206 HB3 -0.07 0.25 0.20 -0.04 1.79 2.13 2r55A1 LYS 206 HG2 -0.08 -0.01 -0.25 -0.04 1.46 1.07 2r55A1 LYS 206 HG3 -0.05 -0.06 0.01 -0.04 1.46 1.32 2r55A1 LYS 206 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 2r55A1 LYS 206 HD3 0.01 0.08 0.01 -0.04 1.68 1.75 2r55A1 LYS 206 HE2 0.02 0.04 -0.03 -0.04 2.99 2.98 2r55A1 LYS 206 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 2r55A1 ALA 207 H -0.31 0.46 -0.32 -0.55 8.40 7.69 2r55A1 ALA 207 HA -0.29 0.03 0.34 -0.75 4.34 3.66 2r55A1 ALA 207 HB3 -0.59 0.03 0.02 -0.04 1.41 0.83 2r55A1 VAL 208 H -0.29 0.52 -0.09 -0.55 8.24 7.83 2r55A1 VAL 208 HA 0.01 -0.02 0.41 -0.75 4.13 3.77 2r55A1 VAL 208 HB -0.07 0.19 0.16 -0.04 2.12 2.35 2r55A1 VAL 208 HG13 0.19 -0.04 -0.26 -0.04 0.97 0.82 2r55A1 VAL 208 HG23 -0.07 -0.01 -0.12 -0.04 0.95 0.71 2r55A1 LYS 209 H -0.10 0.61 -0.12 -0.55 8.42 8.26 2r55A1 LYS 209 HA 0.15 -0.01 0.28 -0.75 4.32 3.98 2r55A1 LYS 209 HB2 -0.08 0.16 0.12 -0.04 1.87 2.04 2r55A1 LYS 209 HB3 -0.02 -0.06 -0.00 -0.04 1.79 1.67 2r55A1 LYS 209 HG2 0.03 -0.02 0.05 -0.04 1.46 1.48 2r55A1 LYS 209 HG3 -0.04 0.07 -0.05 -0.04 1.46 1.39 2r55A1 LYS 209 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.56 2r55A1 LYS 209 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 2r55A1 LYS 209 HE2 -0.04 0.03 0.02 -0.04 2.99 2.96 2r55A1 LYS 209 HE3 -0.10 -0.03 -0.00 -0.04 2.99 2.82 2r55A1 GLN 210 H -0.30 0.40 -0.52 -0.55 8.47 7.50 2r55A1 GLN 210 HA -0.16 -0.02 0.34 -0.75 4.36 3.76 2r55A1 GLN 210 HB2 -0.56 0.29 0.13 -0.04 2.15 1.96 2r55A1 GLN 210 HB3 -0.34 -0.08 0.05 -0.04 2.02 1.61 2r55A1 GLN 210 HG2 -0.14 -0.09 0.03 -0.04 2.40 2.16 2r55A1 GLN 210 HG3 -0.17 0.17 0.05 -0.04 2.39 2.40 2r55A1 GLN 210 HE21 -0.08 -0.02 -0.03 -0.04 6.97 6.80 2r55A1 GLN 210 HE22 -0.13 -0.03 -0.00 -0.04 7.69 7.48 2r55A1 PHE 211 H -0.47 0.60 -0.19 -0.55 8.34 7.73 2r55A1 PHE 211 HA -0.11 0.09 0.75 -0.75 4.62 4.60 2r55A1 PHE 211 HB2 -0.46 0.06 0.09 -0.04 3.15 2.79 2r55A1 PHE 211 HB3 -0.19 -0.08 0.12 -0.04 3.06 2.87 2r55A1 PHE 211 HD2 -0.14 -0.02 0.04 -0.04 7.28 7.12 2r55A1 PHE 211 HE2 -0.09 -0.02 -0.10 -0.04 7.38 7.13 2r55A1 PHE 211 HZ -0.05 -0.01 -0.08 -0.04 7.32 7.13 2r55A1 HIS 212 H -0.15 0.38 -0.18 -0.55 8.41 7.92 2r55A1 HIS 212 HA 0.05 0.10 0.74 -0.75 4.63 4.77 2r55A1 HIS 212 HB2 0.01 0.10 0.13 -0.04 3.26 3.47 2r55A1 HIS 212 HB3 0.03 -0.06 0.20 -0.04 3.20 3.32 2r55A1 HIS 212 HD2 0.06 0.01 -0.04 -0.04 6.97 6.95 2r55A1 HIS 212 HE1 0.07 -0.03 0.12 -0.04 7.75 7.86 2r55A1 GLU 213 H 0.02 0.16 -0.78 -0.55 8.60 7.45 2r55A1 GLU 213 HA 0.03 0.12 0.56 -0.75 4.29 4.24 2r55A1 GLU 213 HB2 0.01 0.00 -0.12 -0.04 2.09 1.94 2r55A1 GLU 213 HB3 -0.03 0.14 -0.07 -0.04 1.99 1.99 2r55A1 GLU 213 HG2 -0.02 0.03 0.03 -0.04 2.34 2.34 2r55A1 GLU 213 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.26