============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 18 1.000 27.856 15.160 33.364 -99.200 -91.000 HIS 19 0.900 24.664 22.857 33.571 -99.200 -91.000 HIS 21 0.900 35.077 21.170 30.531 -99.200 -91.000 TYR 37 0.840 35.618 16.122 48.680 -99.200 -91.000 TYR 43 0.840 35.280 5.275 40.551 -99.200 -91.000 TRP 44 1.040 31.711 7.568 50.297 -99.200 -91.000 TRP6 44 1.020 32.640 5.572 51.154 -99.200 -91.000 HIS 45 0.900 28.302 10.208 47.602 -99.200 -91.000 PHE 46 1.000 26.030 9.739 42.009 -99.200 -91.000 HIS 61 0.900 11.783 13.288 34.503 -99.200 -91.000 PHE 64 1.000 10.474 21.231 35.846 -99.200 -91.000 HIS 81 0.900 -9.069 27.106 34.520 -99.200 -91.000 HIS 89 0.900 3.412 29.967 37.587 -99.200 -91.000 PHE 91 1.000 5.832 25.909 28.832 -99.200 -91.000 PHE 118 1.000 10.855 12.721 25.084 -99.200 -91.000 HIS 152 0.900 6.572 14.690 24.958 -99.200 -91.000 HIS 160 0.900 14.609 19.077 21.097 -99.200 -91.000 TYR 186 0.840 -6.546 17.634 20.624 -99.200 -91.000 PHE 192 1.000 -7.204 27.196 27.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w53A1 GLU 7 HA 0.01 -0.08 0.19 -0.75 4.29 3.65 2w53A1 GLU 7 HB2 0.04 0.08 0.06 -0.04 2.09 2.23 2w53A1 GLU 7 HB3 0.03 -0.07 0.10 -0.04 1.99 2.01 2w53A1 GLU 7 HG2 -0.02 0.04 0.01 -0.04 2.34 2.34 2w53A1 GLU 7 HG3 -0.03 0.05 -0.02 -0.04 2.34 2.30 2w53A1 ASP 8 H -0.03 0.11 0.07 -0.55 8.40 8.00 2w53A1 ASP 8 HA -0.12 0.04 0.15 -0.75 4.63 3.95 2w53A1 ASP 8 HB2 -0.16 0.04 0.04 -0.04 2.71 2.59 2w53A1 ASP 8 HB3 -0.15 0.07 -0.34 -0.04 2.70 2.24 2w53A1 THR 9 H -0.43 0.05 -0.20 -0.55 8.28 7.15 2w53A1 THR 9 HA -1.61 0.13 0.45 -0.75 4.39 2.59 2w53A1 THR 9 HB -1.00 0.05 0.10 -0.04 4.32 3.43 2w53A1 THR 9 HG23 -1.59 -0.01 -0.00 -0.04 1.22 -0.43 2w53A1 GLN 10 H -0.21 0.57 -0.31 -0.55 8.47 7.97 2w53A1 GLN 10 HA -0.03 0.12 0.73 -0.75 4.36 4.43 2w53A1 GLN 10 HB2 0.09 0.14 0.03 -0.04 2.15 2.37 2w53A1 GLN 10 HB3 0.05 -0.06 0.09 -0.04 2.02 2.06 2w53A1 GLN 10 HG2 -0.05 -0.06 -0.05 -0.04 2.40 2.21 2w53A1 GLN 10 HG3 0.02 -0.01 0.00 -0.04 2.39 2.35 2w53A1 GLN 10 HE21 -0.03 0.01 -0.13 -0.04 6.97 6.78 2w53A1 GLN 10 HE22 -0.12 -0.14 -0.33 -0.04 7.69 7.06 2w53A1 ALA 11 H -0.40 0.33 -0.16 -0.55 8.40 7.62 2w53A1 ALA 11 HA -0.29 0.01 0.41 -0.75 4.34 3.72 2w53A1 ALA 11 HB3 -0.67 0.00 0.03 -0.04 1.41 0.73 2w53A1 THR 12 H 0.02 0.06 0.19 -0.55 8.28 7.99 2w53A1 THR 12 HA 0.09 0.29 0.70 -0.75 4.39 4.71 2w53A1 THR 12 HB 0.01 -0.09 0.15 -0.04 4.32 4.35 2w53A1 THR 12 HG23 0.05 0.07 0.03 -0.04 1.22 1.33 2w53A1 ARG 13 H -0.15 0.21 0.17 -0.55 8.46 8.14 2w53A1 ARG 13 HA -0.76 0.14 0.36 -0.75 4.34 3.33 2w53A1 ARG 13 HB2 -0.27 0.11 0.13 -0.04 1.90 1.82 2w53A1 ARG 13 HB3 -0.10 -0.03 0.12 -0.04 1.80 1.74 2w53A1 ARG 13 HG2 0.06 -0.05 -0.10 -0.04 1.67 1.54 2w53A1 ARG 13 HG3 -0.33 0.04 0.02 -0.04 1.67 1.36 2w53A1 ARG 13 HD2 -0.06 0.04 0.02 -0.04 3.22 3.18 2w53A1 ARG 13 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 2w53A1 GLU 14 H -0.05 0.11 -0.04 -0.55 8.60 8.09 2w53A1 GLU 14 HA 0.01 0.10 0.43 -0.75 4.29 4.08 2w53A1 GLU 14 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 2w53A1 GLU 14 HB3 0.01 0.06 -0.02 -0.04 1.99 2.00 2w53A1 GLU 14 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 2w53A1 GLU 14 HG3 0.01 0.06 0.03 -0.04 2.34 2.40 2w53A1 GLY 15 H -0.01 0.06 -0.31 -0.55 8.43 7.62 2w53A1 GLY 15 HA2 0.03 0.07 0.44 -0.51 4.01 4.04 2w53A1 GLY 15 HA3 0.04 0.09 0.27 -0.51 4.01 3.90 2w53A1 ILE 16 H -0.02 0.52 -0.19 -0.55 8.25 8.00 2w53A1 ILE 16 HA 0.04 0.04 0.38 -0.75 4.18 3.89 2w53A1 ILE 16 HB 0.08 0.11 0.11 -0.04 1.89 2.15 2w53A1 ILE 16 HG12 -0.01 0.20 -0.09 -0.04 1.49 1.55 2w53A1 ILE 16 HG13 0.20 0.13 -0.14 -0.04 1.21 1.36 2w53A1 ILE 16 HG23 0.19 -0.03 -0.15 -0.04 0.93 0.90 2w53A1 ILE 16 HD13 0.05 -0.04 -0.20 -0.04 0.88 0.65 2w53A1 LEU 17 H 0.05 0.60 -0.12 -0.55 8.37 8.36 2w53A1 LEU 17 HA -0.04 -0.03 0.39 -0.75 4.35 3.92 2w53A1 LEU 17 HB2 0.04 0.06 0.14 -0.04 1.64 1.83 2w53A1 LEU 17 HB3 0.02 -0.03 -0.04 -0.04 1.64 1.54 2w53A1 LEU 17 HG 0.21 0.14 0.02 -0.04 1.64 1.97 2w53A1 LEU 17 HD13 0.13 -0.01 -0.12 -0.04 0.93 0.90 2w53A1 LEU 17 HD23 -0.17 -0.03 -0.06 -0.04 0.89 0.59 2w53A1 ASP 18 H 0.00 0.74 -0.07 -0.55 8.40 8.52 2w53A1 ASP 18 HA -0.03 -0.01 0.44 -0.75 4.63 4.28 2w53A1 ASP 18 HB2 0.00 0.08 0.15 -0.04 2.71 2.90 2w53A1 ASP 18 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.62 2w53A1 ALA 19 H -0.02 0.60 -0.17 -0.55 8.40 8.27 2w53A1 ALA 19 HA -0.05 0.04 0.44 -0.75 4.34 4.02 2w53A1 ALA 19 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 2w53A1 ALA 20 H -0.10 0.69 -0.11 -0.55 8.40 8.33 2w53A1 ALA 20 HA -0.39 -0.05 0.44 -0.75 4.34 3.59 2w53A1 ALA 20 HB3 -0.27 -0.00 0.04 -0.04 1.41 1.14 2w53A1 GLU 21 H -0.12 0.69 -0.10 -0.55 8.60 8.53 2w53A1 GLU 21 HA -0.02 -0.02 0.45 -0.75 4.29 3.94 2w53A1 GLU 21 HB2 -0.05 0.05 0.12 -0.04 2.09 2.17 2w53A1 GLU 21 HB3 -0.15 0.14 0.13 -0.04 1.99 2.07 2w53A1 GLU 21 HG2 -0.59 -0.00 -0.14 -0.04 2.34 1.57 2w53A1 GLU 21 HG3 -0.12 -0.05 0.02 -0.04 2.34 2.14 2w53A1 ALA 22 H -0.17 0.47 -0.24 -0.55 8.40 7.92 2w53A1 ALA 22 HA -0.17 0.02 0.40 -0.75 4.34 3.83 2w53A1 ALA 22 HB3 -0.06 0.04 0.09 -0.04 1.41 1.44 2w53A1 CYS 23 H -0.14 0.47 -0.14 -0.55 8.50 8.14 2w53A1 CYS 23 HA 0.09 0.05 0.46 -0.75 4.58 4.42 2w53A1 CYS 23 HB2 -0.33 0.11 0.15 -0.04 2.97 2.86 2w53A1 CYS 23 HB3 -0.09 -0.08 -0.07 -0.04 2.97 2.68 2w53A1 PHE 24 H -0.17 0.70 -0.06 -0.55 8.34 8.25 2w53A1 PHE 24 HA 0.06 0.09 0.26 -0.75 4.62 4.27 2w53A1 PHE 24 HB2 0.00 0.12 0.11 -0.04 3.15 3.34 2w53A1 PHE 24 HB3 0.07 -0.07 -0.08 -0.04 3.06 2.94 2w53A1 PHE 24 HD2 -0.01 0.06 -0.15 -0.04 7.28 7.14 2w53A1 PHE 24 HE2 -0.05 0.03 -0.10 -0.04 7.38 7.21 2w53A1 PHE 24 HZ -0.06 -0.07 -0.04 -0.04 7.32 7.11 2w53A1 HIS 25 H 0.14 0.61 -0.24 -0.55 8.41 8.37 2w53A1 HIS 25 HA 0.06 0.01 0.37 -0.75 4.63 4.32 2w53A1 HIS 25 HB2 0.02 0.11 0.12 -0.04 3.26 3.48 2w53A1 HIS 25 HB3 0.02 -0.04 -0.00 -0.04 3.20 3.13 2w53A1 HIS 25 HD2 0.10 -0.10 -0.16 -0.04 6.97 6.77 2w53A1 HIS 25 HE1 0.04 -0.02 0.07 -0.04 7.75 7.79 2w53A1 GLU 26 H 0.06 0.29 -0.35 -0.55 8.60 8.06 2w53A1 GLU 26 HA -0.06 0.12 0.59 -0.75 4.29 4.19 2w53A1 GLU 26 HB2 -0.16 0.08 0.18 -0.04 2.09 2.14 2w53A1 GLU 26 HB3 -0.41 -0.06 0.03 -0.04 1.99 1.51 2w53A1 GLU 26 HG2 -0.08 -0.05 0.01 -0.04 2.34 2.18 2w53A1 GLU 26 HG3 -0.01 -0.03 -0.11 -0.04 2.34 2.15 2w53A1 HIS 27 H 0.09 0.51 0.06 -0.55 8.41 8.52 2w53A1 HIS 27 HA 0.04 0.17 0.84 -0.75 4.63 4.92 2w53A1 HIS 27 HB2 0.06 0.11 -0.03 -0.04 3.26 3.36 2w53A1 HIS 27 HB3 0.04 -0.11 -0.08 -0.04 3.20 3.02 2w53A1 HIS 27 HD2 -0.01 -0.01 0.04 -0.04 6.97 6.95 2w53A1 HIS 27 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.65 2w53A1 GLY 28 H 0.18 0.35 -0.01 -0.55 8.43 8.40 2w53A1 GLY 28 HA2 0.10 0.14 0.38 -0.51 4.01 4.13 2w53A1 GLY 28 HA3 0.09 0.11 0.78 -0.51 4.01 4.49 2w53A1 VAL 29 H 0.02 0.18 0.17 -0.55 8.24 8.06 2w53A1 VAL 29 HA 0.17 0.09 0.47 -0.75 4.13 4.11 2w53A1 VAL 29 HB -0.11 0.01 0.16 -0.04 2.12 2.14 2w53A1 VAL 29 HG13 -0.21 -0.00 -0.11 -0.04 0.97 0.61 2w53A1 VAL 29 HG23 -0.55 0.02 0.03 -0.04 0.95 0.41 2w53A1 ALA 30 H 0.03 0.10 0.01 -0.55 8.40 7.99 2w53A1 ALA 30 HA 0.03 0.03 0.37 -0.75 4.34 4.02 2w53A1 ALA 30 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 2w53A1 ARG 31 H 0.09 0.14 -0.41 -0.55 8.46 7.73 2w53A1 ARG 31 HA 0.03 0.09 0.42 -0.75 4.34 4.12 2w53A1 ARG 31 HB2 0.10 0.26 -0.01 -0.04 1.90 2.20 2w53A1 ARG 31 HB3 0.02 -0.05 0.04 -0.04 1.80 1.78 2w53A1 ARG 31 HG2 0.03 -0.03 -0.01 -0.04 1.67 1.61 2w53A1 ARG 31 HG3 0.04 -0.10 -0.07 -0.04 1.67 1.51 2w53A1 ARG 31 HD2 0.08 0.20 0.07 -0.04 3.22 3.52 2w53A1 ARG 31 HD3 0.07 -0.02 0.03 -0.04 3.22 3.26 2w53A1 THR 32 H 0.14 0.24 -0.45 -0.55 8.28 7.66 2w53A1 THR 32 HA -0.04 -0.00 0.51 -0.75 4.39 4.10 2w53A1 THR 32 HB 0.32 0.10 0.08 -0.04 4.32 4.77 2w53A1 THR 32 HG23 -0.31 -0.05 -0.14 -0.04 1.22 0.68 2w53A1 THR 33 H -0.07 0.07 0.20 -0.55 8.28 7.93 2w53A1 THR 33 HA 0.00 0.35 1.02 -0.75 4.39 5.00 2w53A1 THR 33 HB -0.02 -0.12 0.17 -0.04 4.32 4.31 2w53A1 THR 33 HG23 -0.02 0.10 -0.08 -0.04 1.22 1.18 2w53A1 LEU 34 H -0.03 0.23 0.17 -0.55 8.37 8.19 2w53A1 LEU 34 HA -0.09 0.15 0.54 -0.75 4.35 4.19 2w53A1 LEU 34 HB2 -0.12 0.00 0.12 -0.04 1.64 1.60 2w53A1 LEU 34 HB3 -0.25 0.03 0.05 -0.04 1.64 1.43 2w53A1 LEU 34 HG -0.03 0.03 0.08 -0.04 1.64 1.68 2w53A1 LEU 34 HD13 -0.25 0.01 -0.04 -0.04 0.93 0.60 2w53A1 LEU 34 HD23 -0.03 -0.02 -0.13 -0.04 0.89 0.67 2w53A1 GLU 35 H -0.04 0.15 -0.05 -0.55 8.60 8.11 2w53A1 GLU 35 HA -0.03 -0.03 0.49 -0.75 4.29 3.96 2w53A1 GLU 35 HB2 -0.03 0.01 0.08 -0.04 2.09 2.12 2w53A1 GLU 35 HB3 -0.02 0.11 -0.01 -0.04 1.99 2.02 2w53A1 GLU 35 HG2 0.00 0.11 0.05 -0.04 2.34 2.46 2w53A1 GLU 35 HG3 -0.00 -0.10 0.10 -0.04 2.34 2.29 2w53A1 MET 36 H -0.06 0.03 -0.35 -0.55 8.47 7.55 2w53A1 MET 36 HA -0.05 0.12 0.36 -0.75 4.52 4.20 2w53A1 MET 36 HB2 -0.09 0.04 0.10 -0.04 2.15 2.16 2w53A1 MET 36 HB3 -0.09 -0.07 0.18 -0.04 2.03 2.01 2w53A1 MET 36 HG2 -0.07 0.02 -0.28 -0.04 2.63 2.27 2w53A1 MET 36 HG3 -0.09 0.05 0.00 -0.04 2.56 2.48 2w53A1 MET 36 HE3 -0.25 -0.02 0.08 -0.04 2.10 1.87 2w53A1 ILE 37 H -0.09 0.45 -0.11 -0.55 8.25 7.95 2w53A1 ILE 37 HA -0.10 0.10 0.35 -0.75 4.18 3.77 2w53A1 ILE 37 HB -0.10 0.02 0.12 -0.04 1.89 1.89 2w53A1 ILE 37 HG12 -0.34 0.01 -0.01 -0.04 1.49 1.11 2w53A1 ILE 37 HG13 -0.21 0.07 0.03 -0.04 1.21 1.07 2w53A1 ILE 37 HG23 -0.08 -0.01 -0.18 -0.04 0.93 0.62 2w53A1 ILE 37 HD13 -0.27 -0.02 -0.11 -0.04 0.88 0.44 2w53A1 GLY 38 H -0.04 0.52 -0.29 -0.55 8.43 8.07 2w53A1 GLY 38 HA2 0.06 0.02 0.15 -0.51 4.01 3.74 2w53A1 GLY 38 HA3 0.03 -0.07 -0.18 -0.51 4.01 3.28 2w53A1 ALA 39 H -0.01 0.57 -0.21 -0.55 8.40 8.21 2w53A1 ALA 39 HA 0.00 0.21 0.38 -0.75 4.34 4.17 2w53A1 ALA 39 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 2w53A1 ARG 40 H -0.01 0.60 -0.20 -0.55 8.46 8.29 2w53A1 ARG 40 HA -0.01 0.01 0.40 -0.75 4.34 3.98 2w53A1 ARG 40 HB2 -0.02 0.01 0.10 -0.04 1.90 1.95 2w53A1 ARG 40 HB3 -0.03 0.07 0.12 -0.04 1.80 1.92 2w53A1 ARG 40 HG2 -0.04 0.05 0.05 -0.04 1.67 1.69 2w53A1 ARG 40 HG3 -0.02 -0.02 -0.10 -0.04 1.67 1.49 2w53A1 ARG 40 HD2 -0.01 0.02 0.09 -0.04 3.22 3.29 2w53A1 ARG 40 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 2w53A1 ALA 41 H 0.04 0.42 -0.33 -0.55 8.40 7.98 2w53A1 ALA 41 HA 0.05 0.04 0.42 -0.75 4.34 4.10 2w53A1 ALA 41 HB3 0.17 -0.03 -0.02 -0.04 1.41 1.49 2w53A1 GLY 42 H -0.01 0.34 -0.50 -0.55 8.43 7.73 2w53A1 GLY 42 HA2 -0.13 0.05 0.27 -0.51 4.01 3.69 2w53A1 GLY 42 HA3 -0.27 0.08 0.68 -0.51 4.01 3.98 2w53A1 TYR 43 H 0.07 0.57 0.00 -0.55 8.29 8.38 2w53A1 TYR 43 HA -0.02 0.23 0.76 -0.75 4.56 4.78 2w53A1 TYR 43 HB2 0.00 0.03 0.02 -0.04 3.06 3.07 2w53A1 TYR 43 HB3 -0.01 -0.31 0.14 -0.04 2.98 2.76 2w53A1 TYR 43 HD2 -0.01 -0.05 -0.35 -0.04 7.15 6.69 2w53A1 TYR 43 HE2 -0.01 0.05 -0.12 -0.04 6.85 6.74 2w53A1 THR 44 H 0.17 0.07 0.13 -0.55 8.28 8.10 2w53A1 THR 44 HA 0.04 0.32 0.75 -0.75 4.39 4.75 2w53A1 THR 44 HB 0.03 -0.05 0.21 -0.04 4.32 4.47 2w53A1 THR 44 HG23 0.03 0.07 -0.12 -0.04 1.22 1.16 2w53A1 ARG 45 H 0.01 0.23 0.15 -0.55 8.46 8.30 2w53A1 ARG 45 HA -0.09 0.17 0.28 -0.75 4.34 3.94 2w53A1 ARG 45 HB2 -0.02 0.01 0.10 -0.04 1.90 1.95 2w53A1 ARG 45 HB3 0.04 0.05 0.05 -0.04 1.80 1.90 2w53A1 ARG 45 HG2 -0.56 0.05 -0.10 -0.04 1.67 1.02 2w53A1 ARG 45 HG3 -0.22 -0.14 -0.14 -0.04 1.67 1.13 2w53A1 ARG 45 HD2 0.16 0.08 -0.01 -0.04 3.22 3.41 2w53A1 ARG 45 HD3 0.01 -0.07 0.01 -0.04 3.22 3.13 2w53A1 GLY 46 H 0.06 0.08 -0.30 -0.55 8.43 7.73 2w53A1 GLY 46 HA2 0.32 0.10 0.30 -0.51 4.01 4.22 2w53A1 GLY 46 HA3 0.10 0.07 0.25 -0.51 4.01 3.92 2w53A1 ALA 47 H 0.04 0.26 -0.29 -0.55 8.40 7.86 2w53A1 ALA 47 HA -0.04 0.21 0.42 -0.75 4.34 4.18 2w53A1 ALA 47 HB3 -0.12 0.01 0.10 -0.04 1.41 1.35 2w53A1 VAL 48 H 0.02 0.29 -0.28 -0.55 8.24 7.72 2w53A1 VAL 48 HA 0.21 0.10 0.46 -0.75 4.13 4.14 2w53A1 VAL 48 HB -0.18 0.08 0.13 -0.04 2.12 2.11 2w53A1 VAL 48 HG13 0.09 -0.02 -0.11 -0.04 0.97 0.89 2w53A1 VAL 48 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.88 2w53A1 TYR 49 H 0.05 0.36 -0.04 -0.55 8.29 8.10 2w53A1 TYR 49 HA 0.12 0.35 0.40 -0.75 4.56 4.67 2w53A1 TYR 49 HB2 0.11 0.04 0.09 -0.04 3.06 3.26 2w53A1 TYR 49 HB3 0.10 0.01 -0.03 -0.04 2.98 3.01 2w53A1 TYR 49 HD2 0.07 0.08 -0.06 -0.04 7.15 7.20 2w53A1 TYR 49 HE2 0.05 -0.00 -0.02 -0.04 6.85 6.84 2w53A1 TRP 50 H 0.31 0.25 -0.61 -0.55 7.97 7.38 2w53A1 TRP 50 HA -0.12 -0.01 0.35 -0.75 4.62 4.09 2w53A1 TRP 50 HB2 -0.12 0.00 0.05 -0.04 3.23 3.12 2w53A1 TRP 50 HB3 -0.34 0.16 -0.01 -0.04 3.23 3.00 2w53A1 TRP 50 HD1 -0.47 0.11 -0.04 -0.04 7.22 6.77 2w53A1 TRP 50 HE1 -0.13 0.08 0.08 -0.04 10.20 10.19 2w53A1 TRP 50 HE3 -0.07 -0.00 -0.02 -0.04 7.59 7.45 2w53A1 TRP 50 HZ2 -0.07 0.01 0.03 -0.04 7.44 7.38 2w53A1 TRP 50 HZ3 -0.05 -0.03 -0.01 -0.04 7.13 7.00 2w53A1 TRP 50 HH2 -0.05 -0.02 0.01 -0.04 7.19 7.09 2w53A1 HIS 51 H 0.08 0.28 -0.55 -0.55 8.41 7.67 2w53A1 HIS 51 HA -0.39 0.19 0.93 -0.75 4.63 4.61 2w53A1 HIS 51 HB2 -0.46 0.04 0.00 -0.04 3.26 2.79 2w53A1 HIS 51 HB3 -1.00 -0.10 0.01 -0.04 3.20 2.06 2w53A1 HIS 51 HD2 0.08 0.25 -0.08 -0.04 6.97 7.18 2w53A1 HIS 51 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.68 2w53A1 PHE 52 H 0.14 0.53 0.15 -0.55 8.34 8.61 2w53A1 PHE 52 HA 0.07 0.12 0.87 -0.75 4.62 4.93 2w53A1 PHE 52 HB2 0.08 0.03 -0.06 -0.04 3.15 3.16 2w53A1 PHE 52 HB3 0.07 -0.16 -0.03 -0.04 3.06 2.91 2w53A1 PHE 52 HD2 0.07 -0.01 -0.09 -0.04 7.28 7.20 2w53A1 PHE 52 HE2 0.00 -0.00 -0.05 -0.04 7.38 7.29 2w53A1 PHE 52 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 2w53A1 LYS 53 H 0.21 0.11 0.14 -0.55 8.42 8.32 2w53A1 LYS 53 HA 0.16 0.18 0.48 -0.75 4.32 4.38 2w53A1 LYS 53 HB2 0.08 0.07 0.11 -0.04 1.87 2.09 2w53A1 LYS 53 HB3 0.11 -0.11 0.12 -0.04 1.79 1.87 2w53A1 LYS 53 HG2 0.08 -0.05 -0.12 -0.04 1.46 1.33 2w53A1 LYS 53 HG3 0.05 0.06 0.06 -0.04 1.46 1.59 2w53A1 LYS 53 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.65 2w53A1 LYS 53 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.65 2w53A1 LYS 53 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 2w53A1 LYS 53 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 2w53A1 ASN 54 H 0.20 0.11 -0.04 -0.55 8.53 8.26 2w53A1 ASN 54 HA 0.19 0.21 0.55 -0.75 4.76 4.96 2w53A1 ASN 54 HB2 0.10 -0.09 0.15 -0.04 2.88 2.99 2w53A1 ASN 54 HB3 0.13 0.27 -0.18 -0.04 2.79 2.97 2w53A1 ASN 54 HD21 0.05 0.04 -0.06 -0.04 7.03 7.02 2w53A1 ASN 54 HD22 0.07 0.13 -0.10 -0.04 7.74 7.80 2w53A1 LYS 55 H 0.08 0.24 0.14 -0.55 8.42 8.32 2w53A1 LYS 55 HA 0.06 0.10 0.40 -0.75 4.32 4.11 2w53A1 LYS 55 HB2 0.06 -0.01 0.09 -0.04 1.87 1.98 2w53A1 LYS 55 HB3 0.07 0.04 0.11 -0.04 1.79 1.96 2w53A1 LYS 55 HG2 0.16 -0.02 -0.13 -0.04 1.46 1.43 2w53A1 LYS 55 HG3 0.26 -0.05 -0.00 -0.04 1.46 1.63 2w53A1 LYS 55 HD2 0.34 0.14 -0.02 -0.04 1.69 2.11 2w53A1 LYS 55 HD3 0.11 -0.07 -0.10 -0.04 1.68 1.58 2w53A1 LYS 55 HE2 0.07 -0.15 0.04 -0.04 2.99 2.90 2w53A1 LYS 55 HE3 0.07 -0.10 -0.04 -0.04 2.99 2.88 2w53A1 SER 56 H 0.04 0.13 -0.10 -0.55 8.46 7.98 2w53A1 SER 56 HA -0.02 0.12 0.44 -0.75 4.49 4.28 2w53A1 SER 56 HB2 0.03 -0.04 0.03 -0.04 3.95 3.93 2w53A1 SER 56 HB3 0.00 0.06 -0.06 -0.04 3.93 3.89 2w53A1 GLU 57 H 0.06 0.10 -0.34 -0.55 8.60 7.87 2w53A1 GLU 57 HA 0.04 0.10 0.42 -0.75 4.29 4.10 2w53A1 GLU 57 HB2 0.20 -0.06 0.13 -0.04 2.09 2.32 2w53A1 GLU 57 HB3 0.32 0.11 0.04 -0.04 1.99 2.41 2w53A1 GLU 57 HG2 0.09 0.07 0.02 -0.04 2.34 2.47 2w53A1 GLU 57 HG3 0.10 -0.05 0.03 -0.04 2.34 2.37 2w53A1 VAL 58 H -0.08 0.27 -0.24 -0.55 8.24 7.64 2w53A1 VAL 58 HA -1.12 0.08 0.42 -0.75 4.13 2.76 2w53A1 VAL 58 HB -0.01 0.12 0.16 -0.04 2.12 2.35 2w53A1 VAL 58 HG13 -0.19 -0.00 -0.15 -0.04 0.97 0.59 2w53A1 VAL 58 HG23 -0.22 0.05 -0.04 -0.04 0.95 0.70 2w53A1 LEU 59 H -0.01 0.61 -0.04 -0.55 8.37 8.38 2w53A1 LEU 59 HA 0.02 0.03 0.32 -0.75 4.35 3.97 2w53A1 LEU 59 HB2 -0.27 0.02 0.09 -0.04 1.64 1.44 2w53A1 LEU 59 HB3 -0.11 0.07 0.17 -0.04 1.64 1.73 2w53A1 LEU 59 HG -0.16 -0.02 -0.16 -0.04 1.64 1.26 2w53A1 LEU 59 HD13 -0.46 -0.01 0.01 -0.04 0.93 0.43 2w53A1 LEU 59 HD23 -0.26 0.00 -0.02 -0.04 0.89 0.57 2w53A1 ALA 60 H -0.05 0.53 -0.23 -0.55 8.40 8.09 2w53A1 ALA 60 HA -0.04 0.00 0.38 -0.75 4.34 3.93 2w53A1 ALA 60 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2w53A1 ALA 61 H -0.09 0.48 -0.24 -0.55 8.40 8.01 2w53A1 ALA 61 HA 0.06 0.03 0.61 -0.75 4.34 4.28 2w53A1 ALA 61 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 2w53A1 ILE 62 H -0.04 0.57 -0.10 -0.55 8.25 8.13 2w53A1 ILE 62 HA 0.04 0.02 0.45 -0.75 4.18 3.93 2w53A1 ILE 62 HB 0.06 0.13 0.17 -0.04 1.89 2.20 2w53A1 ILE 62 HG12 0.03 0.01 0.03 -0.04 1.49 1.52 2w53A1 ILE 62 HG13 -0.01 0.09 0.02 -0.04 1.21 1.27 2w53A1 ILE 62 HG23 0.11 -0.01 -0.13 -0.04 0.93 0.85 2w53A1 ILE 62 HD13 0.27 -0.04 -0.18 -0.04 0.88 0.88 2w53A1 VAL 63 H 0.01 0.53 -0.13 -0.55 8.24 8.10 2w53A1 VAL 63 HA 0.06 0.05 0.44 -0.75 4.13 3.92 2w53A1 VAL 63 HB -0.03 0.08 0.15 -0.04 2.12 2.28 2w53A1 VAL 63 HG13 -0.05 -0.02 -0.12 -0.04 0.97 0.75 2w53A1 VAL 63 HG23 -0.04 0.03 -0.01 -0.04 0.95 0.90 2w53A1 GLU 64 H 0.04 0.53 -0.18 -0.55 8.60 8.44 2w53A1 GLU 64 HA 0.15 -0.02 0.39 -0.75 4.29 4.06 2w53A1 GLU 64 HB2 0.06 0.17 0.20 -0.04 2.09 2.47 2w53A1 GLU 64 HB3 0.07 0.08 0.11 -0.04 1.99 2.20 2w53A1 GLU 64 HG2 0.10 -0.04 -0.01 -0.04 2.34 2.35 2w53A1 GLU 64 HG3 0.11 -0.04 0.05 -0.04 2.34 2.43 2w53A1 ARG 65 H 0.08 0.39 -0.44 -0.55 8.46 7.93 2w53A1 ARG 65 HA 0.06 0.01 0.30 -0.75 4.34 3.96 2w53A1 ARG 65 HB2 0.06 0.17 0.13 -0.04 1.90 2.21 2w53A1 ARG 65 HB3 0.06 0.11 0.07 -0.04 1.80 2.00 2w53A1 ARG 65 HG2 0.04 -0.01 -0.06 -0.04 1.67 1.60 2w53A1 ARG 65 HG3 0.04 -0.03 0.04 -0.04 1.67 1.68 2w53A1 ARG 65 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.14 2w53A1 ARG 65 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.19 2w53A1 VAL 66 H 0.12 0.26 -0.27 -0.55 8.24 7.80 2w53A1 VAL 66 HA 0.10 0.10 0.59 -0.75 4.13 4.17 2w53A1 VAL 66 HB 0.16 0.07 0.12 -0.04 2.12 2.43 2w53A1 VAL 66 HG13 0.28 -0.02 -0.12 -0.04 0.97 1.07 2w53A1 VAL 66 HG23 0.12 0.01 -0.01 -0.04 0.95 1.02 2w53A1 HIS 67 H 0.25 0.55 0.03 -0.55 8.41 8.70 2w53A1 HIS 67 HA 0.28 0.01 0.41 -0.75 4.63 4.58 2w53A1 HIS 67 HB2 0.10 -0.04 0.08 -0.04 3.26 3.36 2w53A1 HIS 67 HB3 0.09 0.28 0.15 -0.04 3.20 3.68 2w53A1 HIS 67 HD2 0.06 0.02 -0.10 -0.04 6.97 6.91 2w53A1 HIS 67 HE1 0.10 0.07 0.04 -0.04 7.75 7.91 2w53A1 LEU 68 H 0.13 0.61 -0.11 -0.55 8.37 8.45 2w53A1 LEU 68 HA -0.14 -0.03 0.31 -0.75 4.35 3.74 2w53A1 LEU 68 HB2 0.11 -0.04 0.11 -0.04 1.64 1.78 2w53A1 LEU 68 HB3 0.05 0.20 0.09 -0.04 1.64 1.94 2w53A1 LEU 68 HG -0.00 -0.10 0.03 -0.04 1.64 1.52 2w53A1 LEU 68 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 2w53A1 LEU 68 HD23 0.00 0.01 -0.20 -0.04 0.89 0.66 2w53A1 PRO 69 HA -0.10 0.07 0.62 -0.51 4.44 4.53 2w53A1 PRO 69 HB2 -0.40 0.05 0.02 -0.04 2.28 1.90 2w53A1 PRO 69 HB3 -0.19 0.02 0.07 -0.04 2.02 1.87 2w53A1 PRO 69 HG2 -0.11 0.14 0.11 -0.04 2.03 2.12 2w53A1 PRO 69 HG3 -0.08 -0.01 0.06 -0.04 2.03 1.96 2w53A1 PRO 69 HD2 -0.00 0.12 -0.44 -0.04 3.68 3.32 2w53A1 PRO 69 HD3 -0.01 0.10 -0.04 -0.04 3.65 3.66 2w53A1 PHE 70 H -0.09 0.39 -0.21 -0.55 8.34 7.87 2w53A1 PHE 70 HA -0.05 0.00 0.41 -0.75 4.62 4.22 2w53A1 PHE 70 HB2 -0.09 0.00 0.16 -0.04 3.15 3.18 2w53A1 PHE 70 HB3 -0.05 0.00 0.03 -0.04 3.06 2.99 2w53A1 PHE 70 HD2 -0.01 0.10 0.05 -0.04 7.28 7.37 2w53A1 PHE 70 HE2 0.01 -0.04 0.02 -0.04 7.38 7.33 2w53A1 PHE 70 HZ 0.02 -0.03 -0.02 -0.04 7.32 7.25 2w53A1 MET 71 H -0.08 0.37 -0.25 -0.55 8.47 7.96 2w53A1 MET 71 HA -0.03 0.03 0.37 -0.75 4.52 4.14 2w53A1 MET 71 HB2 -0.13 0.09 0.10 -0.04 2.15 2.18 2w53A1 MET 71 HB3 -0.05 -0.02 -0.03 -0.04 2.03 1.90 2w53A1 MET 71 HG2 -0.79 0.18 -0.05 -0.04 2.63 1.94 2w53A1 MET 71 HG3 -0.22 -0.03 -0.06 -0.04 2.56 2.21 2w53A1 MET 71 HE3 0.03 0.01 -0.35 -0.04 2.10 1.75 2w53A1 GLN 72 H -0.05 0.52 -0.08 -0.55 8.47 8.32 2w53A1 GLN 72 HA -0.02 0.01 0.47 -0.75 4.36 4.07 2w53A1 GLN 72 HB2 -0.05 0.11 0.15 -0.04 2.15 2.32 2w53A1 GLN 72 HB3 -0.03 -0.04 0.01 -0.04 2.02 1.92 2w53A1 GLN 72 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.33 2w53A1 GLN 72 HG3 -0.03 0.15 0.11 -0.04 2.39 2.57 2w53A1 GLN 72 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 2w53A1 GLN 72 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 2w53A1 GLU 73 H -0.03 0.48 -0.23 -0.55 8.60 8.26 2w53A1 GLU 73 HA -0.03 0.04 0.54 -0.75 4.29 4.08 2w53A1 GLU 73 HB2 0.01 0.09 0.16 -0.04 2.09 2.30 2w53A1 GLU 73 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.88 2w53A1 GLU 73 HG2 -0.08 0.09 0.03 -0.04 2.34 2.34 2w53A1 GLU 73 HG3 -0.08 -0.02 -0.01 -0.04 2.34 2.19 2w53A1 LEU 74 H 0.01 0.55 -0.01 -0.55 8.37 8.38 2w53A1 LEU 74 HA -0.00 0.00 0.42 -0.75 4.35 4.01 2w53A1 LEU 74 HB2 0.01 0.12 0.15 -0.04 1.64 1.87 2w53A1 LEU 74 HB3 0.01 -0.06 -0.08 -0.04 1.64 1.46 2w53A1 LEU 74 HG 0.03 0.08 0.03 -0.04 1.64 1.74 2w53A1 LEU 74 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 2w53A1 LEU 74 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 2w53A1 GLU 75 H -0.01 0.50 -0.33 -0.55 8.60 8.22 2w53A1 GLU 75 HA -0.00 -0.00 0.45 -0.75 4.29 3.98 2w53A1 GLU 75 HB2 -0.00 0.02 0.10 -0.04 2.09 2.17 2w53A1 GLU 75 HB3 -0.01 0.20 0.15 -0.04 1.99 2.29 2w53A1 GLU 75 HG2 -0.00 -0.03 -0.03 -0.04 2.34 2.24 2w53A1 GLU 75 HG3 -0.00 -0.02 -0.24 -0.04 2.34 2.04 2w53A1 ARG 76 H -0.01 0.41 -0.27 -0.55 8.46 8.04 2w53A1 ARG 76 HA -0.01 -0.02 0.32 -0.75 4.34 3.88 2w53A1 ARG 76 HB2 -0.01 0.21 0.10 -0.04 1.90 2.15 2w53A1 ARG 76 HB3 -0.01 -0.09 -0.00 -0.04 1.80 1.65 2w53A1 ARG 76 HG2 -0.02 -0.08 0.03 -0.04 1.67 1.57 2w53A1 ARG 76 HG3 -0.02 0.22 0.12 -0.04 1.67 1.95 2w53A1 ARG 76 HD2 -0.03 -0.02 -0.05 -0.04 3.22 3.08 2w53A1 ARG 76 HD3 -0.02 0.02 0.04 -0.04 3.22 3.21 2w53A1 THR 77 H -0.01 0.38 -0.47 -0.55 8.28 7.63 2w53A1 THR 77 HA -0.00 -0.01 0.31 -0.75 4.39 3.93 2w53A1 THR 77 HB -0.01 -0.05 0.07 -0.04 4.32 4.30 2w53A1 THR 77 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 2w53A1 SER 78 H -0.00 0.39 -0.40 -0.55 8.46 7.90 2w53A1 SER 78 HA 0.00 0.13 0.72 -0.75 4.49 4.58 2w53A1 SER 78 HB2 -0.00 0.02 -0.07 -0.04 3.95 3.86 2w53A1 SER 78 HB3 -0.00 -0.06 -0.23 -0.04 3.93 3.60 2w53A1 THR 79 H -0.00 0.37 -0.31 -0.55 8.28 7.79 2w53A1 THR 79 HA -0.00 0.02 0.30 -0.75 4.39 3.96 2w53A1 THR 79 HB -0.00 0.09 0.15 -0.04 4.32 4.51 2w53A1 THR 79 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.19 2w53A1 ASP 80 H -0.00 0.11 0.20 -0.55 8.40 8.16 2w53A1 ASP 80 HA 0.00 0.19 0.56 -0.75 4.63 4.63 2w53A1 ASP 80 HB2 -0.00 -0.06 0.09 -0.04 2.71 2.71 2w53A1 ASP 80 HB3 0.00 0.01 0.06 -0.04 2.70 2.73 2w53A1 GLN 81 H -0.00 0.02 -0.37 -0.55 8.47 7.57 2w53A1 GLN 81 HA -0.00 0.21 0.65 -0.75 4.36 4.46 2w53A1 GLN 81 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.11 2w53A1 GLN 81 HB3 -0.01 0.01 0.12 -0.04 2.02 2.11 2w53A1 GLN 81 HG2 -0.00 -0.10 -0.08 -0.04 2.40 2.17 2w53A1 GLN 81 HG3 -0.00 0.01 -0.01 -0.04 2.39 2.34 2w53A1 GLN 81 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.93 2w53A1 GLN 81 HE22 -0.00 -0.02 0.03 -0.04 7.69 7.65 2w53A1 ARG 82 H -0.00 0.36 -0.30 -0.55 8.46 7.97 2w53A1 ARG 82 HA -0.01 0.14 0.72 -0.75 4.34 4.45 2w53A1 ARG 82 HB2 -0.00 0.06 -0.07 -0.04 1.90 1.85 2w53A1 ARG 82 HB3 -0.01 -0.13 -0.02 -0.04 1.80 1.61 2w53A1 ARG 82 HG2 -0.01 0.03 0.01 -0.04 1.67 1.66 2w53A1 ARG 82 HG3 -0.01 -0.00 -0.49 -0.04 1.67 1.13 2w53A1 ARG 82 HD2 -0.01 -0.00 -0.06 -0.04 3.22 3.11 2w53A1 ARG 82 HD3 -0.01 0.02 -0.09 -0.04 3.22 3.11 2w53A1 ASP 83 H -0.01 0.13 0.08 -0.55 8.40 8.05 2w53A1 ASP 83 HA 0.01 0.32 0.85 -0.75 4.63 5.05 2w53A1 ASP 83 HB2 -0.01 -0.02 0.08 -0.04 2.71 2.72 2w53A1 ASP 83 HB3 0.00 0.05 0.20 -0.04 2.70 2.91 2w53A1 THR 84 H 0.00 0.10 -0.25 -0.55 8.28 7.59 2w53A1 THR 84 HA 0.06 0.28 0.95 -0.75 4.39 4.93 2w53A1 THR 84 HB -0.05 -0.09 0.17 -0.04 4.32 4.31 2w53A1 THR 84 HG23 -0.11 0.02 -0.14 -0.04 1.22 0.94 2w53A1 PRO 85 HA 0.02 0.21 0.42 -0.51 4.44 4.58 2w53A1 PRO 85 HB2 0.01 0.06 -0.04 -0.04 2.28 2.27 2w53A1 PRO 85 HB3 0.01 0.19 0.16 -0.04 2.02 2.34 2w53A1 PRO 85 HG2 0.04 -0.09 0.05 -0.04 2.03 1.99 2w53A1 PRO 85 HG3 0.03 0.09 -0.24 -0.04 2.03 1.87 2w53A1 PRO 85 HD2 0.05 0.26 -0.12 -0.04 3.68 3.83 2w53A1 PRO 85 HD3 0.03 0.20 -0.22 -0.04 3.65 3.61 2w53A1 VAL 86 H 0.07 0.19 -0.13 -0.55 8.24 7.82 2w53A1 VAL 86 HA -0.04 0.11 0.59 -0.75 4.13 4.03 2w53A1 VAL 86 HB 0.05 0.04 0.00 -0.04 2.12 2.17 2w53A1 VAL 86 HG13 -0.22 0.00 -0.14 -0.04 0.97 0.57 2w53A1 VAL 86 HG23 0.04 0.03 -0.02 -0.04 0.95 0.96 2w53A1 HIS 87 H 0.26 0.16 -0.18 -0.55 8.41 8.11 2w53A1 HIS 87 HA -0.05 0.05 0.39 -0.75 4.63 4.27 2w53A1 HIS 87 HB2 0.01 0.09 0.08 -0.04 3.26 3.40 2w53A1 HIS 87 HB3 0.02 -0.01 0.00 -0.04 3.20 3.17 2w53A1 HIS 87 HD2 0.05 -0.12 0.04 -0.04 6.97 6.90 2w53A1 HIS 87 HE1 0.09 -0.06 0.07 -0.04 7.75 7.80 2w53A1 ASP 88 H 0.08 0.50 -0.22 -0.55 8.40 8.21 2w53A1 ASP 88 HA 0.03 0.03 0.40 -0.75 4.63 4.33 2w53A1 ASP 88 HB2 0.02 0.14 0.17 -0.04 2.71 3.00 2w53A1 ASP 88 HB3 0.00 -0.05 -0.00 -0.04 2.70 2.61 2w53A1 LEU 89 H -0.01 0.58 -0.13 -0.55 8.37 8.26 2w53A1 LEU 89 HA -0.03 0.00 0.48 -0.75 4.35 4.05 2w53A1 LEU 89 HB2 -0.03 0.12 0.17 -0.04 1.64 1.86 2w53A1 LEU 89 HB3 -0.07 0.10 0.17 -0.04 1.64 1.79 2w53A1 LEU 89 HG -0.06 -0.04 -0.15 -0.04 1.64 1.34 2w53A1 LEU 89 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.89 2w53A1 LEU 89 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.79 2w53A1 ARG 90 H -0.10 0.56 -0.19 -0.55 8.46 8.17 2w53A1 ARG 90 HA -0.12 -0.02 0.44 -0.75 4.34 3.89 2w53A1 ARG 90 HB2 -0.13 0.13 0.15 -0.04 1.90 2.01 2w53A1 ARG 90 HB3 -0.10 -0.02 -0.01 -0.04 1.80 1.62 2w53A1 ARG 90 HG2 -0.28 -0.07 -0.01 -0.04 1.67 1.27 2w53A1 ARG 90 HG3 -0.43 0.12 0.01 -0.04 1.67 1.34 2w53A1 ARG 90 HD2 -1.55 -0.02 -0.11 -0.04 3.22 1.50 2w53A1 ARG 90 HD3 -0.32 0.01 -0.05 -0.04 3.22 2.82 2w53A1 ALA 91 H -0.00 0.54 -0.24 -0.55 8.40 8.15 2w53A1 ALA 91 HA 0.12 0.02 0.29 -0.75 4.34 4.01 2w53A1 ALA 91 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 2w53A1 VAL 92 H -0.01 0.62 -0.10 -0.55 8.24 8.20 2w53A1 VAL 92 HA 0.01 -0.01 0.44 -0.75 4.13 3.82 2w53A1 VAL 92 HB -0.03 0.09 0.12 -0.04 2.12 2.27 2w53A1 VAL 92 HG13 0.01 -0.03 -0.20 -0.04 0.97 0.71 2w53A1 VAL 92 HG23 -0.01 0.07 -0.06 -0.04 0.95 0.91 2w53A1 MET 93 H -0.12 0.67 -0.11 -0.55 8.47 8.36 2w53A1 MET 93 HA -0.36 -0.01 0.35 -0.75 4.52 3.74 2w53A1 MET 93 HB2 -0.22 0.07 0.16 -0.04 2.15 2.11 2w53A1 MET 93 HB3 -0.52 -0.07 -0.00 -0.04 2.03 1.39 2w53A1 MET 93 HG2 -0.10 0.26 0.11 -0.04 2.63 2.86 2w53A1 MET 93 HG3 -0.08 -0.05 -0.01 -0.04 2.56 2.39 2w53A1 MET 93 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.04 2w53A1 ILE 94 H -0.21 0.81 0.00 -0.55 8.25 8.31 2w53A1 ILE 94 HA -0.23 -0.04 0.48 -0.75 4.18 3.63 2w53A1 ILE 94 HB -0.11 0.16 0.12 -0.04 1.89 2.02 2w53A1 ILE 94 HG12 0.09 -0.13 0.05 -0.04 1.49 1.46 2w53A1 ILE 94 HG13 -0.06 0.01 0.12 -0.04 1.21 1.24 2w53A1 ILE 94 HG23 -0.15 -0.01 -0.11 -0.04 0.93 0.62 2w53A1 ILE 94 HD13 -0.00 0.00 0.02 -0.04 0.88 0.85 2w53A1 HIS 95 H -0.01 0.56 -0.12 -0.55 8.41 8.31 2w53A1 HIS 95 HA -0.00 0.01 0.61 -0.75 4.63 4.50 2w53A1 HIS 95 HB2 -0.03 0.17 0.14 -0.04 3.26 3.50 2w53A1 HIS 95 HB3 -0.00 -0.07 0.06 -0.04 3.20 3.15 2w53A1 HIS 95 HD2 -0.02 0.20 0.04 -0.04 6.97 7.15 2w53A1 HIS 95 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 2w53A1 SER 96 H -0.08 0.48 -0.31 -0.55 8.46 8.01 2w53A1 SER 96 HA 0.28 0.01 0.64 -0.75 4.49 4.66 2w53A1 SER 96 HB2 -0.29 0.14 0.18 -0.04 3.95 3.94 2w53A1 SER 96 HB3 -0.13 -0.09 -0.00 -0.04 3.93 3.66 2w53A1 PHE 97 H -0.48 0.70 0.05 -0.55 8.34 8.05 2w53A1 PHE 97 HA -0.04 -0.00 0.42 -0.75 4.62 4.25 2w53A1 PHE 97 HB2 -0.04 0.13 0.10 -0.04 3.15 3.31 2w53A1 PHE 97 HB3 -0.04 -0.08 -0.16 -0.04 3.06 2.74 2w53A1 PHE 97 HD2 -0.06 -0.04 -0.04 -0.04 7.28 7.09 2w53A1 PHE 97 HE2 -0.07 -0.00 -0.18 -0.04 7.38 7.08 2w53A1 PHE 97 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.17 2w53A1 ILE 98 H 0.07 0.56 -0.24 -0.55 8.25 8.09 2w53A1 ILE 98 HA 0.07 -0.02 0.45 -0.75 4.18 3.92 2w53A1 ILE 98 HB 0.03 0.11 0.14 -0.04 1.89 2.12 2w53A1 ILE 98 HG12 0.00 -0.08 0.00 -0.04 1.49 1.38 2w53A1 ILE 98 HG13 0.01 0.09 0.06 -0.04 1.21 1.34 2w53A1 ILE 98 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 2w53A1 ILE 98 HD13 -0.21 -0.01 -0.08 -0.04 0.88 0.54 2w53A1 GLU 99 H 0.11 0.57 -0.12 -0.55 8.60 8.61 2w53A1 GLU 99 HA 0.08 0.01 0.46 -0.75 4.29 4.08 2w53A1 GLU 99 HB2 0.12 0.12 0.18 -0.04 2.09 2.46 2w53A1 GLU 99 HB3 0.21 0.07 0.15 -0.04 1.99 2.38 2w53A1 GLU 99 HG2 0.12 -0.06 -0.10 -0.04 2.34 2.26 2w53A1 GLU 99 HG3 0.07 -0.04 0.07 -0.04 2.34 2.40 2w53A1 LEU 100 H 0.12 0.61 -0.22 -0.55 8.37 8.34 2w53A1 LEU 100 HA 0.08 -0.02 0.35 -0.75 4.35 4.02 2w53A1 LEU 100 HB2 0.08 0.09 0.11 -0.04 1.64 1.88 2w53A1 LEU 100 HB3 0.03 -0.04 -0.06 -0.04 1.64 1.53 2w53A1 LEU 100 HG 0.07 0.06 0.00 -0.04 1.64 1.73 2w53A1 LEU 100 HD13 -0.09 -0.02 -0.11 -0.04 0.93 0.68 2w53A1 LEU 100 HD23 0.02 -0.03 -0.12 -0.04 0.89 0.72 2w53A1 SER 101 H 0.07 0.56 -0.17 -0.55 8.46 8.38 2w53A1 SER 101 HA 0.02 0.00 0.54 -0.75 4.49 4.30 2w53A1 SER 101 HB2 0.03 -0.09 0.14 -0.04 3.95 3.99 2w53A1 SER 101 HB3 0.04 0.14 0.16 -0.04 3.93 4.23 2w53A1 GLU 102 H 0.05 0.42 -0.29 -0.55 8.60 8.24 2w53A1 GLU 102 HA 0.02 0.14 0.56 -0.75 4.29 4.27 2w53A1 GLU 102 HB2 0.04 0.02 0.04 -0.04 2.09 2.15 2w53A1 GLU 102 HB3 0.03 -0.07 0.08 -0.04 1.99 1.99 2w53A1 GLU 102 HG2 0.04 0.19 0.03 -0.04 2.34 2.56 2w53A1 GLU 102 HG3 0.03 -0.06 -0.02 -0.04 2.34 2.25 2w53A1 ASP 103 H 0.05 0.57 -0.07 -0.55 8.40 8.41 2w53A1 ASP 103 HA 0.04 0.12 1.00 -0.75 4.63 5.03 2w53A1 ASP 103 HB2 0.05 0.05 0.08 -0.04 2.71 2.85 2w53A1 ASP 103 HB3 0.07 0.06 0.20 -0.04 2.70 2.99 2w53A1 GLU 104 H 0.03 0.23 0.11 -0.55 8.60 8.43 2w53A1 GLU 104 HA 0.01 0.17 0.30 -0.75 4.29 4.01 2w53A1 GLU 104 HB2 0.02 0.03 0.00 -0.04 2.09 2.10 2w53A1 GLU 104 HB3 0.01 0.11 0.08 -0.04 1.99 2.14 2w53A1 GLU 104 HG2 0.04 -0.12 0.11 -0.04 2.34 2.32 2w53A1 GLU 104 HG3 0.02 0.06 0.06 -0.04 2.34 2.44 2w53A1 ARG 105 H 0.06 0.10 -0.06 -0.55 8.46 8.01 2w53A1 ARG 105 HA 0.21 0.11 0.41 -0.75 4.34 4.31 2w53A1 ARG 105 HB2 0.11 0.06 0.07 -0.04 1.90 2.10 2w53A1 ARG 105 HB3 0.08 -0.04 0.10 -0.04 1.80 1.90 2w53A1 ARG 105 HG2 0.11 0.05 -0.48 -0.04 1.67 1.32 2w53A1 ARG 105 HG3 0.13 0.00 -0.13 -0.04 1.67 1.64 2w53A1 ARG 105 HD2 0.05 0.02 -0.04 -0.04 3.22 3.21 2w53A1 ARG 105 HD3 0.05 -0.00 -0.02 -0.04 3.22 3.21 2w53A1 LEU 106 H 0.08 0.08 -0.23 -0.55 8.37 7.76 2w53A1 LEU 106 HA 0.12 0.01 0.34 -0.75 4.35 4.07 2w53A1 LEU 106 HB2 0.09 -0.06 0.09 -0.04 1.64 1.72 2w53A1 LEU 106 HB3 0.11 0.16 -0.03 -0.04 1.64 1.84 2w53A1 LEU 106 HG 0.20 -0.05 0.03 -0.04 1.64 1.78 2w53A1 LEU 106 HD13 0.07 -0.00 -0.00 -0.04 0.93 0.96 2w53A1 LEU 106 HD23 0.30 0.01 -0.13 -0.04 0.89 1.03 2w53A1 ARG 107 H 0.03 0.59 -0.13 -0.55 8.46 8.40 2w53A1 ARG 107 HA 0.00 -0.04 0.45 -0.75 4.34 4.00 2w53A1 ARG 107 HB2 0.01 0.38 0.16 -0.04 1.90 2.40 2w53A1 ARG 107 HB3 -0.02 0.03 0.12 -0.04 1.80 1.89 2w53A1 ARG 107 HG2 -0.05 -0.05 -0.15 -0.04 1.67 1.38 2w53A1 ARG 107 HG3 -0.03 -0.11 0.01 -0.04 1.67 1.50 2w53A1 ARG 107 HD2 -0.03 -0.05 -0.06 -0.04 3.22 3.04 2w53A1 ARG 107 HD3 -0.01 0.15 -0.02 -0.04 3.22 3.30 2w53A1 LYS 108 H -0.11 0.67 -0.02 -0.55 8.42 8.41 2w53A1 LYS 108 HA -0.19 0.05 0.54 -0.75 4.32 3.96 2w53A1 LYS 108 HB2 -0.33 0.05 0.14 -0.04 1.87 1.69 2w53A1 LYS 108 HB3 -1.05 0.04 0.15 -0.04 1.79 0.88 2w53A1 LYS 108 HG2 -0.51 0.04 0.05 -0.04 1.46 1.00 2w53A1 LYS 108 HG3 -1.09 -0.06 -0.08 -0.04 1.46 0.19 2w53A1 LYS 108 HD2 -0.15 -0.16 0.13 -0.04 1.69 1.46 2w53A1 LYS 108 HD3 -0.17 0.02 0.09 -0.04 1.68 1.58 2w53A1 LYS 108 HE2 -0.01 0.01 0.10 -0.04 2.99 3.05 2w53A1 LYS 108 HE3 -0.04 -0.01 0.04 -0.04 2.99 2.93 2w53A1 THR 109 H 0.03 0.55 -0.18 -0.55 8.28 8.12 2w53A1 THR 109 HA 0.16 0.04 0.60 -0.75 4.39 4.43 2w53A1 THR 109 HB 0.16 0.11 0.10 -0.04 4.32 4.65 2w53A1 THR 109 HG23 0.11 -0.01 -0.14 -0.04 1.22 1.15 2w53A1 MET 110 H 0.03 0.58 -0.07 -0.55 8.47 8.46 2w53A1 MET 110 HA 0.01 0.00 0.50 -0.75 4.52 4.29 2w53A1 MET 110 HB2 -0.02 0.00 0.23 -0.04 2.15 2.32 2w53A1 MET 110 HB3 -0.05 0.00 -0.05 -0.04 2.03 1.89 2w53A1 MET 110 HG2 0.02 0.06 0.02 -0.04 2.63 2.69 2w53A1 MET 110 HG3 -0.07 -0.02 -0.02 -0.04 2.56 2.41 2w53A1 MET 110 HE3 0.09 -0.01 -0.09 -0.04 2.10 2.05 2w53A1 GLU 111 H -0.05 0.54 -0.30 -0.55 8.60 8.25 2w53A1 GLU 111 HA -0.07 0.01 0.36 -0.75 4.29 3.83 2w53A1 GLU 111 HB2 -0.09 0.13 0.20 -0.04 2.09 2.29 2w53A1 GLU 111 HB3 -0.05 -0.01 0.01 -0.04 1.99 1.90 2w53A1 GLU 111 HG2 -0.07 -0.06 0.01 -0.04 2.34 2.18 2w53A1 GLU 111 HG3 -0.07 0.25 0.03 -0.04 2.34 2.51 2w53A1 ILE 112 H -0.02 0.57 -0.06 -0.55 8.25 8.19 2w53A1 ILE 112 HA -0.03 0.08 0.40 -0.75 4.18 3.88 2w53A1 ILE 112 HB -0.08 -0.10 0.04 -0.04 1.89 1.72 2w53A1 ILE 112 HG12 0.04 0.22 0.18 -0.04 1.49 1.89 2w53A1 ILE 112 HG13 -0.05 -0.07 -0.14 -0.04 1.21 0.91 2w53A1 ILE 112 HG23 0.07 0.08 -0.03 -0.04 0.93 1.02 2w53A1 ILE 112 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.82 2w53A1 MET 113 H -0.01 0.43 -0.36 -0.55 8.47 7.97 2w53A1 MET 113 HA -0.05 0.00 0.22 -0.75 4.52 3.94 2w53A1 MET 113 HB2 0.00 0.00 0.09 -0.04 2.15 2.21 2w53A1 MET 113 HB3 0.01 0.00 0.06 -0.04 2.03 2.06 2w53A1 MET 113 HG2 -0.05 -0.03 0.02 -0.04 2.63 2.53 2w53A1 MET 113 HG3 -0.05 -0.07 -0.02 -0.04 2.56 2.38 2w53A1 MET 113 HE3 -0.18 -0.04 -0.16 -0.04 2.10 1.68 2w53A1 LEU 114 H -0.03 0.50 -0.13 -0.55 8.37 8.16 2w53A1 LEU 114 HA 0.05 0.07 0.54 -0.75 4.35 4.26 2w53A1 LEU 114 HB2 -0.17 0.08 0.06 -0.04 1.64 1.57 2w53A1 LEU 114 HB3 -0.31 -0.01 -0.04 -0.04 1.64 1.23 2w53A1 LEU 114 HG -0.03 0.03 0.00 -0.04 1.64 1.61 2w53A1 LEU 114 HD13 -0.19 -0.01 -0.08 -0.04 0.93 0.61 2w53A1 LEU 114 HD23 0.18 -0.01 -0.06 -0.04 0.89 0.96 2w53A1 ARG 115 H -0.01 0.57 -0.07 -0.55 8.46 8.39 2w53A1 ARG 115 HA 0.13 0.15 0.71 -0.75 4.34 4.58 2w53A1 ARG 115 HB2 0.04 -0.02 0.20 -0.04 1.90 2.08 2w53A1 ARG 115 HB3 0.07 -0.04 0.03 -0.04 1.80 1.82 2w53A1 ARG 115 HG2 -0.01 -0.08 0.02 -0.04 1.67 1.56 2w53A1 ARG 115 HG3 -0.02 0.69 0.18 -0.04 1.67 2.48 2w53A1 ARG 115 HD2 -0.01 0.01 -0.22 -0.04 3.22 2.96 2w53A1 ARG 115 HD3 0.01 -0.05 0.03 -0.04 3.22 3.17 2w53A1 SER 116 H 0.00 0.13 -0.83 -0.55 8.46 7.22 2w53A1 SER 116 HA -0.03 0.07 0.48 -0.75 4.49 4.26 2w53A1 THR 126 HA -0.07 0.09 0.30 -0.75 4.39 3.95 2w53A1 GLU 127 H -0.06 0.18 0.14 -0.55 8.60 8.32 2w53A1 GLU 127 HA -0.07 0.08 0.43 -0.75 4.29 3.98 2w53A1 GLU 127 HB2 -0.04 0.00 0.09 -0.04 2.09 2.10 2w53A1 GLU 127 HB3 -0.04 0.03 0.07 -0.04 1.99 2.01 2w53A1 GLU 127 HG2 -0.03 0.05 0.05 -0.04 2.34 2.36 2w53A1 GLU 127 HG3 -0.04 -0.04 0.09 -0.04 2.34 2.31 2w53A1 MET 128 H -0.09 0.16 -0.17 -0.55 8.47 7.83 2w53A1 MET 128 HA -0.09 0.08 0.49 -0.75 4.52 4.24 2w53A1 MET 128 HB2 -0.10 0.09 0.03 -0.04 2.15 2.13 2w53A1 MET 128 HB3 -0.11 0.02 0.01 -0.04 2.03 1.92 2w53A1 MET 128 HG2 -0.06 -0.02 -0.00 -0.04 2.63 2.51 2w53A1 MET 128 HG3 -0.07 -0.00 0.04 -0.04 2.56 2.49 2w53A1 MET 128 HE3 -0.07 0.02 0.03 -0.04 2.10 2.04 2w53A1 GLN 129 H -0.16 0.25 -0.23 -0.55 8.47 7.79 2w53A1 GLN 129 HA -0.27 0.05 0.47 -0.75 4.36 3.86 2w53A1 GLN 129 HB2 -0.36 0.13 0.11 -0.04 2.15 1.99 2w53A1 GLN 129 HB3 -0.78 -0.02 0.02 -0.04 2.02 1.20 2w53A1 GLN 129 HG2 -0.15 0.02 0.04 -0.04 2.40 2.27 2w53A1 GLN 129 HG3 -0.15 -0.02 0.06 -0.04 2.39 2.25 2w53A1 GLN 129 HE21 -0.02 0.05 -0.27 -0.04 6.97 6.68 2w53A1 GLN 129 HE22 -0.08 -0.01 -0.52 -0.04 7.69 7.04 2w53A1 GLN 130 H -0.21 0.44 -0.07 -0.55 8.47 8.09 2w53A1 GLN 130 HA -0.19 0.04 0.36 -0.75 4.36 3.81 2w53A1 GLN 130 HB2 -0.08 0.02 0.14 -0.04 2.15 2.19 2w53A1 GLN 130 HB3 -0.05 -0.01 -0.01 -0.04 2.02 1.90 2w53A1 GLN 130 HG2 -0.10 0.00 0.02 -0.04 2.40 2.28 2w53A1 GLN 130 HG3 -0.12 0.20 0.02 -0.04 2.39 2.45 2w53A1 GLN 130 HE21 -0.03 -0.00 -0.04 -0.04 6.97 6.86 2w53A1 GLN 130 HE22 -0.06 -0.06 -0.17 -0.04 7.69 7.36 2w53A1 ALA 131 H -0.08 0.55 -0.14 -0.55 8.40 8.18 2w53A1 ALA 131 HA -0.00 0.00 0.45 -0.75 4.34 4.04 2w53A1 ALA 131 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 2w53A1 GLY 132 H -0.09 0.55 -0.21 -0.55 8.43 8.13 2w53A1 GLY 132 HA2 0.11 -0.03 0.36 -0.51 4.01 3.93 2w53A1 GLY 132 HA3 -0.01 0.07 0.31 -0.51 4.01 3.86 2w53A1 PHE 133 H 0.20 0.81 -0.01 -0.55 8.34 8.79 2w53A1 PHE 133 HA 0.07 -0.01 0.51 -0.75 4.62 4.43 2w53A1 PHE 133 HB2 -0.02 0.14 0.16 -0.04 3.15 3.39 2w53A1 PHE 133 HB3 -0.15 -0.06 -0.03 -0.04 3.06 2.78 2w53A1 PHE 133 HD2 0.10 -0.07 -0.05 -0.04 7.28 7.21 2w53A1 PHE 133 HE2 0.11 -0.01 -0.04 -0.04 7.38 7.40 2w53A1 PHE 133 HZ 0.12 0.04 -0.02 -0.04 7.32 7.43 2w53A1 ARG 134 H 0.11 0.63 -0.11 -0.55 8.46 8.53 2w53A1 ARG 134 HA 0.01 -0.02 0.42 -0.75 4.34 4.00 2w53A1 ARG 134 HB2 0.04 0.08 0.15 -0.04 1.90 2.13 2w53A1 ARG 134 HB3 0.02 -0.06 0.04 -0.04 1.80 1.76 2w53A1 ARG 134 HG2 0.03 -0.07 0.02 -0.04 1.67 1.61 2w53A1 ARG 134 HG3 0.03 0.49 0.12 -0.04 1.67 2.28 2w53A1 ARG 134 HD2 0.00 -0.05 -0.10 -0.04 3.22 3.03 2w53A1 ARG 134 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2w53A1 ASP 135 H 0.09 0.66 -0.01 -0.55 8.40 8.60 2w53A1 ASP 135 HA 0.06 -0.02 0.44 -0.75 4.63 4.36 2w53A1 ASP 135 HB2 0.21 0.13 0.16 -0.04 2.71 3.18 2w53A1 ASP 135 HB3 0.11 -0.06 -0.02 -0.04 2.70 2.69 2w53A1 ALA 136 H 0.14 0.63 -0.11 -0.55 8.40 8.52 2w53A1 ALA 136 HA 0.06 -0.01 0.42 -0.75 4.34 4.05 2w53A1 ALA 136 HB3 0.13 0.01 0.08 -0.04 1.41 1.59 2w53A1 LEU 137 H -0.04 0.69 -0.05 -0.55 8.37 8.42 2w53A1 LEU 137 HA -0.05 -0.01 0.43 -0.75 4.35 3.97 2w53A1 LEU 137 HB2 -0.07 0.12 0.16 -0.04 1.64 1.81 2w53A1 LEU 137 HB3 -0.07 -0.07 -0.05 -0.04 1.64 1.41 2w53A1 LEU 137 HG -0.45 0.07 0.04 -0.04 1.64 1.26 2w53A1 LEU 137 HD13 -0.16 -0.01 -0.07 -0.04 0.93 0.64 2w53A1 LEU 137 HD23 -0.13 -0.02 -0.12 -0.04 0.89 0.58 2w53A1 ASP 138 H -0.00 0.67 -0.12 -0.55 8.40 8.40 2w53A1 ASP 138 HA -0.01 -0.02 0.40 -0.75 4.63 4.25 2w53A1 ASP 138 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 2w53A1 ASP 138 HB3 0.01 0.14 0.15 -0.04 2.70 2.96 2w53A1 ARG 139 H 0.01 0.49 -0.16 -0.55 8.46 8.24 2w53A1 ARG 139 HA 0.00 0.03 0.44 -0.75 4.34 4.05 2w53A1 ARG 139 HB2 0.01 0.08 0.10 -0.04 1.90 2.05 2w53A1 ARG 139 HB3 0.00 0.03 -0.23 -0.04 1.80 1.56 2w53A1 ARG 139 HG2 0.00 -0.03 -0.03 -0.04 1.67 1.58 2w53A1 ARG 139 HG3 0.01 -0.04 0.00 -0.04 1.67 1.60 2w53A1 ARG 139 HD2 0.02 0.11 -0.07 -0.04 3.22 3.24 2w53A1 ARG 139 HD3 0.01 0.01 -0.01 -0.04 3.22 3.18 2w53A1 MET 140 H 0.00 0.62 -0.05 -0.55 8.47 8.50 2w53A1 MET 140 HA -0.01 0.03 0.48 -0.75 4.52 4.27 2w53A1 MET 140 HB2 -0.01 0.09 0.18 -0.04 2.15 2.37 2w53A1 MET 140 HB3 -0.01 -0.07 0.02 -0.04 2.03 1.92 2w53A1 MET 140 HG2 -0.00 -0.05 0.04 -0.04 2.63 2.57 2w53A1 MET 140 HG3 0.01 0.10 0.08 -0.04 2.56 2.71 2w53A1 MET 140 HE3 0.02 -0.01 -0.06 -0.04 2.10 2.01 2w53A1 GLU 141 H -0.02 0.70 -0.15 -0.55 8.60 8.59 2w53A1 GLU 141 HA -0.03 0.01 0.37 -0.75 4.29 3.89 2w53A1 GLU 141 HB2 -0.03 0.02 0.11 -0.04 2.09 2.15 2w53A1 GLU 141 HB3 -0.02 0.17 0.14 -0.04 1.99 2.24 2w53A1 GLU 141 HG2 -0.02 -0.00 -0.23 -0.04 2.34 2.05 2w53A1 GLU 141 HG3 -0.03 -0.12 -0.28 -0.04 2.34 1.87 2w53A1 ARG 142 H -0.01 0.51 -0.24 -0.55 8.46 8.17 2w53A1 ARG 142 HA -0.01 -0.00 0.50 -0.75 4.34 4.08 2w53A1 ARG 142 HB2 -0.00 0.10 0.20 -0.04 1.90 2.16 2w53A1 ARG 142 HB3 -0.00 -0.01 0.07 -0.04 1.80 1.82 2w53A1 ARG 142 HG2 -0.00 -0.04 0.05 -0.04 1.67 1.63 2w53A1 ARG 142 HG3 -0.00 -0.01 0.01 -0.04 1.67 1.62 2w53A1 ARG 142 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 2w53A1 ARG 142 HD3 0.00 0.01 -0.06 -0.04 3.22 3.12 2w53A1 ALA 143 H -0.01 0.53 -0.17 -0.55 8.40 8.21 2w53A1 ALA 143 HA -0.00 0.06 0.38 -0.75 4.34 4.02 2w53A1 ALA 143 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 2w53A1 LEU 144 H -0.01 0.61 -0.07 -0.55 8.37 8.35 2w53A1 LEU 144 HA 0.00 -0.01 0.53 -0.75 4.35 4.11 2w53A1 LEU 144 HB2 -0.03 0.10 0.12 -0.04 1.64 1.80 2w53A1 LEU 144 HB3 -0.02 -0.08 0.05 -0.04 1.64 1.55 2w53A1 LEU 144 HG -0.02 0.08 0.02 -0.04 1.64 1.68 2w53A1 LEU 144 HD13 -0.06 -0.02 -0.16 -0.04 0.93 0.64 2w53A1 LEU 144 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 2w53A1 ARG 145 H -0.01 0.53 -0.27 -0.55 8.46 8.16 2w53A1 ARG 145 HA 0.00 0.00 0.61 -0.75 4.34 4.20 2w53A1 ARG 145 HB2 -0.00 0.14 0.17 -0.04 1.90 2.17 2w53A1 ARG 145 HB3 0.00 -0.05 0.05 -0.04 1.80 1.76 2w53A1 ARG 145 HG2 -0.01 -0.09 0.05 -0.04 1.67 1.58 2w53A1 ARG 145 HG3 -0.01 0.24 0.03 -0.04 1.67 1.89 2w53A1 ARG 145 HD2 -0.01 -0.08 -0.05 -0.04 3.22 3.04 2w53A1 ARG 145 HD3 -0.01 0.02 -0.07 -0.04 3.22 3.13 2w53A1 ARG 146 H 0.00 0.49 -0.09 -0.55 8.46 8.32 2w53A1 ARG 146 HA 0.01 0.04 0.60 -0.75 4.34 4.23 2w53A1 ARG 146 HB2 0.01 0.08 0.17 -0.04 1.90 2.11 2w53A1 ARG 146 HB3 0.01 0.10 0.22 -0.04 1.80 2.09 2w53A1 ARG 146 HG2 0.01 0.01 -0.05 -0.04 1.67 1.60 2w53A1 ARG 146 HG3 0.01 -0.11 -0.08 -0.04 1.67 1.45 2w53A1 ARG 146 HD2 0.01 -0.11 0.02 -0.04 3.22 3.09 2w53A1 ARG 146 HD3 0.00 0.22 -0.14 -0.04 3.22 3.26 2w53A1 ALA 147 H 0.01 0.61 -0.05 -0.55 8.40 8.43 2w53A1 ALA 147 HA 0.03 0.03 0.49 -0.75 4.34 4.14 2w53A1 ALA 147 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 2w53A1 ARG 148 H 0.02 0.54 -0.23 -0.55 8.46 8.24 2w53A1 ARG 148 HA 0.03 -0.08 0.53 -0.75 4.34 4.07 2w53A1 ARG 148 HB2 0.02 0.02 0.15 -0.04 1.90 2.05 2w53A1 ARG 148 HB3 0.01 0.11 0.19 -0.04 1.80 2.08 2w53A1 ARG 148 HG2 0.02 0.01 -0.16 -0.04 1.67 1.50 2w53A1 ARG 148 HG3 0.02 -0.02 0.08 -0.04 1.67 1.71 2w53A1 ARG 148 HD2 0.01 -0.04 0.02 -0.04 3.22 3.18 2w53A1 ARG 148 HD3 0.01 0.05 0.08 -0.04 3.22 3.33 2w53A1 ASP 149 H 0.01 0.43 -0.18 -0.55 8.40 8.12 2w53A1 ASP 149 HA 0.01 -0.00 0.48 -0.75 4.63 4.37 2w53A1 ASP 149 HB2 0.01 0.15 0.21 -0.04 2.71 3.05 2w53A1 ASP 149 HB3 0.01 -0.06 0.07 -0.04 2.70 2.68 2w53A1 LEU 150 H 0.02 0.36 -0.34 -0.55 8.37 7.86 2w53A1 LEU 150 HA 0.02 0.11 0.68 -0.75 4.35 4.41 2w53A1 LEU 150 HB2 0.02 0.15 0.18 -0.04 1.64 1.96 2w53A1 LEU 150 HB3 0.03 -0.04 0.16 -0.04 1.64 1.75 2w53A1 LEU 150 HG 0.02 -0.00 0.11 -0.04 1.64 1.73 2w53A1 LEU 150 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 2w53A1 LEU 150 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 2w53A1 GLY 151 H 0.02 0.34 -0.53 -0.55 8.43 7.72 2w53A1 GLY 151 HA2 0.03 0.03 0.34 -0.51 4.01 3.90 2w53A1 GLY 151 HA3 0.02 0.02 0.45 -0.51 4.01 3.99 2w53A1 GLN 152 H 0.04 0.69 0.00 -0.55 8.47 8.66 2w53A1 GLN 152 HA 0.05 0.18 0.72 -0.75 4.36 4.56 2w53A1 GLN 152 HB2 0.06 -0.05 0.09 -0.04 2.15 2.20 2w53A1 GLN 152 HB3 0.08 -0.11 0.12 -0.04 2.02 2.08 2w53A1 GLN 152 HG2 0.07 0.03 -0.02 -0.04 2.40 2.43 2w53A1 GLN 152 HG3 0.05 0.17 -0.19 -0.04 2.39 2.38 2w53A1 GLN 152 HE21 0.06 0.17 0.21 -0.04 6.97 7.37 2w53A1 GLN 152 HE22 0.05 0.08 0.09 -0.04 7.69 7.86 2w53A1 LEU 153 H 0.04 0.10 -0.14 -0.55 8.37 7.82 2w53A1 LEU 153 HA 0.08 0.13 0.87 -0.75 4.35 4.67 2w53A1 LEU 153 HB2 0.05 -0.04 0.07 -0.04 1.64 1.68 2w53A1 LEU 153 HB3 0.08 0.11 0.12 -0.04 1.64 1.91 2w53A1 LEU 153 HG 0.04 -0.13 -0.24 -0.04 1.64 1.28 2w53A1 LEU 153 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.87 2w53A1 LEU 153 HD23 0.07 0.01 -0.21 -0.04 0.89 0.72 2w53A1 ARG 154 H 0.07 0.52 0.08 -0.55 8.46 8.58 2w53A1 ARG 154 HA 0.03 0.12 0.58 -0.75 4.34 4.31 2w53A1 ARG 154 HB2 0.01 -0.06 0.08 -0.04 1.90 1.88 2w53A1 ARG 154 HB3 0.02 -0.02 -0.14 -0.04 1.80 1.62 2w53A1 ARG 154 HG2 0.05 0.03 -0.10 -0.04 1.67 1.62 2w53A1 ARG 154 HG3 -0.00 0.02 -0.10 -0.04 1.67 1.55 2w53A1 ARG 154 HD2 0.02 -0.04 -0.80 -0.04 3.22 2.36 2w53A1 ARG 154 HD3 -0.07 0.26 -0.46 -0.04 3.22 2.91 2w53A1 GLU 155 H 0.02 0.09 0.13 -0.55 8.60 8.29 2w53A1 GLU 155 HA 0.03 0.06 0.34 -0.75 4.29 3.96 2w53A1 GLU 155 HB2 0.01 0.01 0.17 -0.04 2.09 2.24 2w53A1 GLU 155 HB3 0.01 -0.01 0.10 -0.04 1.99 2.06 2w53A1 GLU 155 HG2 0.02 -0.01 0.00 -0.04 2.34 2.30 2w53A1 GLU 155 HG3 0.01 0.03 0.06 -0.04 2.34 2.41 2w53A1 GLY 156 H 0.03 0.14 0.17 -0.55 8.43 8.22 2w53A1 GLY 156 HA2 0.03 -0.02 0.33 -0.51 4.01 3.84 2w53A1 GLY 156 HA3 0.03 0.08 0.50 -0.51 4.01 4.11 2w53A1 ALA 157 H 0.06 0.51 -0.37 -0.55 8.40 8.06 2w53A1 ALA 157 HA 0.17 -0.02 0.41 -0.75 4.34 4.14 2w53A1 ALA 157 HB3 0.17 -0.01 0.06 -0.04 1.41 1.59 2w53A1 ASP 158 H 0.07 0.13 0.21 -0.55 8.40 8.26 2w53A1 ASP 158 HA 0.00 0.22 0.71 -0.75 4.63 4.81 2w53A1 ASP 158 HB2 0.02 0.18 0.13 -0.04 2.71 3.00 2w53A1 ASP 158 HB3 -0.01 -0.09 0.25 -0.04 2.70 2.80 2w53A1 PRO 159 HA -0.08 0.08 0.34 -0.51 4.44 4.27 2w53A1 PRO 159 HB2 -0.03 0.02 -0.02 -0.04 2.28 2.21 2w53A1 PRO 159 HB3 -0.02 0.02 -0.17 -0.04 2.02 1.80 2w53A1 PRO 159 HG2 -0.00 0.06 0.05 -0.04 2.03 2.09 2w53A1 PRO 159 HG3 -0.00 0.15 -0.03 -0.04 2.03 2.10 2w53A1 PRO 159 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 2w53A1 PRO 159 HD3 0.00 0.46 0.33 -0.04 3.65 4.40 2w53A1 LYS 160 H -0.04 0.15 -0.21 -0.55 8.42 7.76 2w53A1 LYS 160 HA -0.05 0.12 0.48 -0.75 4.32 4.11 2w53A1 LYS 160 HB2 -0.03 0.05 0.06 -0.04 1.87 1.92 2w53A1 LYS 160 HB3 -0.03 -0.02 0.04 -0.04 1.79 1.74 2w53A1 LYS 160 HG2 -0.03 0.00 -0.21 -0.04 1.46 1.18 2w53A1 LYS 160 HG3 -0.03 0.01 0.01 -0.04 1.46 1.41 2w53A1 LYS 160 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 2w53A1 LYS 160 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.60 2w53A1 LYS 160 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.88 2w53A1 LYS 160 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.91 2w53A1 ILE 161 H -0.08 0.12 -0.18 -0.55 8.25 7.56 2w53A1 ILE 161 HA -0.07 0.08 0.57 -0.75 4.18 4.00 2w53A1 ILE 161 HB -0.09 0.08 0.16 -0.04 1.89 2.00 2w53A1 ILE 161 HG12 -0.02 0.02 0.03 -0.04 1.49 1.48 2w53A1 ILE 161 HG13 -0.03 -0.09 0.03 -0.04 1.21 1.08 2w53A1 ILE 161 HG23 -0.03 0.01 -0.10 -0.04 0.93 0.77 2w53A1 ILE 161 HD13 0.02 0.02 0.04 -0.04 0.88 0.91 2w53A1 ALA 162 H -0.34 0.59 -0.05 -0.55 8.40 8.05 2w53A1 ALA 162 HA -0.90 0.05 0.33 -0.75 4.34 3.07 2w53A1 ALA 162 HB3 -0.51 0.03 0.01 -0.04 1.41 0.91 2w53A1 ALA 163 H -0.14 0.47 -0.32 -0.55 8.40 7.86 2w53A1 ALA 163 HA -0.05 0.02 0.37 -0.75 4.34 3.92 2w53A1 ALA 163 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 2w53A1 ARG 164 H -0.08 0.39 -0.26 -0.55 8.46 7.97 2w53A1 ARG 164 HA -0.03 0.00 0.41 -0.75 4.34 3.97 2w53A1 ARG 164 HB2 -0.04 0.08 0.16 -0.04 1.90 2.06 2w53A1 ARG 164 HB3 -0.04 0.13 0.17 -0.04 1.80 2.02 2w53A1 ARG 164 HG2 -0.00 -0.03 -0.13 -0.04 1.67 1.47 2w53A1 ARG 164 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.61 2w53A1 ARG 164 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.16 2w53A1 ARG 164 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2w53A1 MET 165 H -0.07 0.61 -0.10 -0.55 8.47 8.37 2w53A1 MET 165 HA 0.03 0.02 0.52 -0.75 4.52 4.33 2w53A1 MET 165 HB2 0.01 0.12 0.10 -0.04 2.15 2.35 2w53A1 MET 165 HB3 0.11 -0.04 0.01 -0.04 2.03 2.07 2w53A1 MET 165 HG2 -0.02 0.20 0.02 -0.04 2.63 2.79 2w53A1 MET 165 HG3 0.21 -0.00 -0.04 -0.04 2.56 2.68 2w53A1 MET 165 HE3 0.02 -0.02 -0.11 -0.04 2.10 1.94 2w53A1 LEU 166 H -0.01 0.58 -0.17 -0.55 8.37 8.23 2w53A1 LEU 166 HA 0.03 0.01 0.41 -0.75 4.35 4.04 2w53A1 LEU 166 HB2 0.01 0.07 0.07 -0.04 1.64 1.75 2w53A1 LEU 166 HB3 0.01 0.09 0.12 -0.04 1.64 1.81 2w53A1 LEU 166 HG 0.02 -0.04 -0.16 -0.04 1.64 1.43 2w53A1 LEU 166 HD13 0.04 -0.02 0.06 -0.04 0.93 0.97 2w53A1 LEU 166 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 2w53A1 HIS 167 H 0.08 0.57 -0.17 -0.55 8.41 8.34 2w53A1 HIS 167 HA -0.08 0.00 0.52 -0.75 4.63 4.32 2w53A1 HIS 167 HB2 -0.09 0.08 0.11 -0.04 3.26 3.32 2w53A1 HIS 167 HB3 -0.10 0.12 0.12 -0.04 3.20 3.29 2w53A1 HIS 167 HD2 -0.14 -0.01 -0.02 -0.04 6.97 6.74 2w53A1 HIS 167 HE1 -1.91 -0.00 -0.03 -0.04 7.75 5.77 2w53A1 ALA 168 H 0.04 0.53 -0.18 -0.55 8.40 8.24 2w53A1 ALA 168 HA -0.03 0.02 0.43 -0.75 4.34 4.00 2w53A1 ALA 168 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 2w53A1 THR 169 H -0.01 0.63 -0.07 -0.55 8.28 8.28 2w53A1 THR 169 HA -0.03 0.03 0.34 -0.75 4.39 3.98 2w53A1 THR 169 HB -0.02 -0.07 0.05 -0.04 4.32 4.24 2w53A1 THR 169 HG23 0.02 0.04 0.04 -0.04 1.22 1.27 2w53A1 VAL 170 H -0.05 0.59 -0.15 -0.55 8.24 8.08 2w53A1 VAL 170 HA -0.11 -0.00 0.50 -0.75 4.13 3.76 2w53A1 VAL 170 HB -0.09 0.11 0.13 -0.04 2.12 2.23 2w53A1 VAL 170 HG13 0.06 -0.03 -0.09 -0.04 0.97 0.87 2w53A1 VAL 170 HG23 0.07 0.01 0.04 -0.04 0.95 1.04 2w53A1 LEU 171 H -0.23 0.70 -0.08 -0.55 8.37 8.22 2w53A1 LEU 171 HA -0.14 -0.03 0.51 -0.75 4.35 3.93 2w53A1 LEU 171 HB2 -0.54 0.06 0.15 -0.04 1.64 1.26 2w53A1 LEU 171 HB3 -0.16 0.10 0.14 -0.04 1.64 1.69 2w53A1 LEU 171 HG 0.21 -0.02 -0.14 -0.04 1.64 1.64 2w53A1 LEU 171 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 2w53A1 LEU 171 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 2w53A1 GLY 172 H -0.05 0.61 -0.23 -0.55 8.43 8.21 2w53A1 GLY 172 HA2 0.04 0.01 0.43 -0.51 4.01 3.97 2w53A1 GLY 172 HA3 -0.02 0.07 0.26 -0.51 4.01 3.82 2w53A1 VAL 173 H -0.08 0.55 -0.10 -0.55 8.24 8.07 2w53A1 VAL 173 HA -0.07 -0.00 0.46 -0.75 4.13 3.76 2w53A1 VAL 173 HB -0.20 0.12 0.13 -0.04 2.12 2.13 2w53A1 VAL 173 HG13 -0.22 -0.03 -0.29 -0.04 0.97 0.38 2w53A1 VAL 173 HG23 -0.13 0.07 -0.08 -0.04 0.95 0.78 2w53A1 LEU 174 H -0.11 0.69 -0.07 -0.55 8.37 8.33 2w53A1 LEU 174 HA -0.11 -0.04 0.38 -0.75 4.35 3.82 2w53A1 LEU 174 HB2 -0.14 0.11 0.13 -0.04 1.64 1.70 2w53A1 LEU 174 HB3 -0.16 -0.05 -0.04 -0.04 1.64 1.35 2w53A1 LEU 174 HG -0.11 0.18 0.06 -0.04 1.64 1.72 2w53A1 LEU 174 HD13 -0.10 -0.02 -0.06 -0.04 0.93 0.71 2w53A1 LEU 174 HD23 -0.06 -0.03 -0.04 -0.04 0.89 0.73 2w53A1 HIS 175 H 0.03 0.66 -0.13 -0.55 8.41 8.41 2w53A1 HIS 175 HA -0.02 0.02 0.48 -0.75 4.63 4.36 2w53A1 HIS 175 HB2 -0.03 0.10 0.15 -0.04 3.26 3.45 2w53A1 HIS 175 HB3 -0.02 -0.04 -0.05 -0.04 3.20 3.06 2w53A1 HIS 175 HD2 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2w53A1 HIS 175 HE1 0.10 -0.01 -0.01 -0.04 7.75 7.78 2w53A1 GLY 176 H 0.03 0.65 -0.17 -0.55 8.43 8.39 2w53A1 GLY 176 HA2 0.02 -0.00 0.40 -0.51 4.01 3.92 2w53A1 GLY 176 HA3 -0.01 0.05 0.29 -0.51 4.01 3.83 2w53A1 ALA 177 H -0.04 0.67 -0.17 -0.55 8.40 8.31 2w53A1 ALA 177 HA -0.04 0.15 0.27 -0.75 4.34 3.97 2w53A1 ALA 177 HB3 -0.06 -0.04 -0.02 -0.04 1.41 1.24 2w53A1 MET 178 H -0.04 0.43 -0.34 -0.55 8.47 7.97 2w53A1 MET 178 HA -0.04 0.00 0.45 -0.75 4.52 4.18 2w53A1 MET 178 HB2 -0.08 -0.01 0.08 -0.04 2.15 2.10 2w53A1 MET 178 HB3 -0.03 0.12 0.13 -0.04 2.03 2.21 2w53A1 MET 178 HG2 -0.02 0.03 -0.16 -0.04 2.63 2.45 2w53A1 MET 178 HG3 -0.04 -0.05 0.04 -0.04 2.56 2.46 2w53A1 MET 178 HE3 0.05 0.02 -0.03 -0.04 2.10 2.09 2w53A1 VAL 179 H 0.01 0.45 -0.15 -0.55 8.24 8.00 2w53A1 VAL 179 HA 0.00 0.05 0.57 -0.75 4.13 4.00 2w53A1 VAL 179 HB 0.01 0.05 0.16 -0.04 2.12 2.30 2w53A1 VAL 179 HG13 0.00 -0.03 -0.12 -0.04 0.97 0.78 2w53A1 VAL 179 HG23 0.04 0.02 0.03 -0.04 0.95 0.99 2w53A1 GLU 180 H -0.01 0.66 -0.11 -0.55 8.60 8.60 2w53A1 GLU 180 HA -0.01 0.17 0.86 -0.75 4.29 4.56 2w53A1 GLU 180 HB2 -0.01 0.06 -0.17 -0.04 2.09 1.93 2w53A1 GLU 180 HB3 -0.01 -0.00 0.16 -0.04 1.99 2.10 2w53A1 GLU 180 HG2 -0.01 0.03 0.01 -0.04 2.34 2.34 2w53A1 GLU 180 HG3 -0.01 -0.31 0.03 -0.04 2.34 2.01 2w53A1 PRO 181 HA -0.02 0.23 0.57 -0.51 4.44 4.71 2w53A1 PRO 181 HB2 -0.02 -0.06 0.03 -0.04 2.28 2.20 2w53A1 PRO 181 HB3 -0.02 0.09 0.18 -0.04 2.02 2.23 2w53A1 PRO 181 HG2 -0.01 -0.06 0.06 -0.04 2.03 1.98 2w53A1 PRO 181 HG3 -0.02 0.07 0.07 -0.04 2.03 2.11 2w53A1 PRO 181 HD2 -0.01 0.07 0.10 -0.04 3.68 3.80 2w53A1 PRO 181 HD3 -0.01 0.33 -0.24 -0.04 3.65 3.69 2w53A1 GLU 182 H -0.01 0.10 -0.30 -0.55 8.60 7.84 2w53A1 GLU 182 HA -0.01 0.08 0.50 -0.75 4.29 4.10 2w53A1 GLU 182 HB2 -0.01 -0.01 0.02 -0.04 2.09 2.05 2w53A1 GLU 182 HB3 -0.01 0.00 0.02 -0.04 1.99 1.96 2w53A1 GLU 182 HG2 -0.01 0.00 0.03 -0.04 2.34 2.32 2w53A1 GLU 182 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 2w53A1 LEU 183 H -0.01 0.30 -0.25 -0.55 8.37 7.86 2w53A1 LEU 183 HA -0.01 0.19 0.84 -0.75 4.35 4.61 2w53A1 LEU 183 HB2 -0.01 0.08 0.04 -0.04 1.64 1.71 2w53A1 LEU 183 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.58 2w53A1 LEU 183 HG -0.01 -0.07 -0.11 -0.04 1.64 1.42 2w53A1 LEU 183 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 2w53A1 LEU 183 HD23 -0.01 0.03 -0.16 -0.04 0.89 0.71 2w53A1 MET 184 H -0.02 0.50 0.00 -0.55 8.47 8.40 2w53A1 MET 184 HA -0.04 0.10 0.84 -0.75 4.52 4.67 2w53A1 MET 184 HB2 -0.03 0.02 -0.19 -0.04 2.15 1.91 2w53A1 MET 184 HB3 -0.03 0.07 -0.41 -0.04 2.03 1.61 2w53A1 MET 184 HG2 -0.05 0.03 -0.06 -0.04 2.63 2.51 2w53A1 MET 184 HG3 -0.07 -0.05 -0.29 -0.04 2.56 2.11 2w53A1 MET 184 HE3 -0.03 0.02 -0.05 -0.04 2.10 2.00 2w53A1 ASP 185 H -0.05 0.13 0.05 -0.55 8.40 7.99 2w53A1 ASP 185 HA -0.04 0.31 0.87 -0.75 4.63 5.02 2w53A1 ASP 185 HB2 -0.03 0.22 -0.05 -0.04 2.71 2.81 2w53A1 ASP 185 HB3 -0.04 -0.13 0.14 -0.04 2.70 2.62 2w53A1 LEU 186 H -0.06 0.31 0.15 -0.55 8.37 8.23 2w53A1 LEU 186 HA -0.17 0.08 0.23 -0.75 4.35 3.73 2w53A1 LEU 186 HB2 -0.05 0.09 0.16 -0.04 1.64 1.79 2w53A1 LEU 186 HB3 -0.03 0.04 0.06 -0.04 1.64 1.67 2w53A1 LEU 186 HG -0.10 0.02 -0.05 -0.04 1.64 1.48 2w53A1 LEU 186 HD13 -0.02 0.02 -0.12 -0.04 0.93 0.77 2w53A1 LEU 186 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.77 2w53A1 LYS 187 H -0.03 0.13 -0.12 -0.55 8.42 7.84 2w53A1 LYS 187 HA 0.03 0.10 0.32 -0.75 4.32 4.02 2w53A1 LYS 187 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.85 2w53A1 LYS 187 HB3 0.02 0.06 -0.11 -0.04 1.79 1.71 2w53A1 LYS 187 HG2 0.07 -0.00 -0.19 -0.04 1.46 1.29 2w53A1 LYS 187 HG3 0.03 0.02 -0.01 -0.04 1.46 1.46 2w53A1 LYS 187 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 2w53A1 LYS 187 HD3 0.03 0.06 0.02 -0.04 1.68 1.75 2w53A1 LYS 187 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 2w53A1 LYS 187 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2w53A1 ARG 188 H -0.04 0.08 -0.11 -0.55 8.46 7.84 2w53A1 ARG 188 HA -0.02 0.10 0.43 -0.75 4.34 4.10 2w53A1 ARG 188 HB2 -0.02 0.04 0.08 -0.04 1.90 1.96 2w53A1 ARG 188 HB3 -0.03 -0.04 0.12 -0.04 1.80 1.80 2w53A1 ARG 188 HG2 -0.03 -0.01 -0.30 -0.04 1.67 1.29 2w53A1 ARG 188 HG3 -0.01 0.02 -0.00 -0.04 1.67 1.63 2w53A1 ARG 188 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.16 2w53A1 ARG 188 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.18 2w53A1 ASP 189 H -0.09 0.63 -0.01 -0.55 8.40 8.38 2w53A1 ASP 189 HA -0.07 0.06 0.52 -0.75 4.63 4.39 2w53A1 ASP 189 HB2 -0.11 0.16 0.03 -0.04 2.71 2.75 2w53A1 ASP 189 HB3 -0.09 -0.00 0.06 -0.04 2.70 2.63 2w53A1 GLY 190 H -0.29 0.47 -0.30 -0.55 8.43 7.76 2w53A1 GLY 190 HA2 -0.55 0.00 0.46 -0.51 4.01 3.42 2w53A1 GLY 190 HA3 -1.28 0.19 0.36 -0.51 4.01 2.77 2w53A1 MET 191 H -0.08 0.56 -0.11 -0.55 8.47 8.30 2w53A1 MET 191 HA 0.19 0.00 0.51 -0.75 4.52 4.47 2w53A1 MET 191 HB2 0.11 0.00 0.12 -0.04 2.15 2.34 2w53A1 MET 191 HB3 0.03 0.13 0.16 -0.04 2.03 2.30 2w53A1 MET 191 HG2 0.06 -0.07 -0.28 -0.04 2.63 2.29 2w53A1 MET 191 HG3 0.07 0.00 0.01 -0.04 2.56 2.60 2w53A1 MET 191 HE3 0.03 0.02 -0.27 -0.04 2.10 1.84 2w53A1 LEU 192 H -0.03 0.54 -0.17 -0.55 8.37 8.16 2w53A1 LEU 192 HA 0.02 0.01 0.43 -0.75 4.35 4.05 2w53A1 LEU 192 HB2 -0.02 0.17 0.17 -0.04 1.64 1.92 2w53A1 LEU 192 HB3 -0.02 0.04 0.02 -0.04 1.64 1.63 2w53A1 LEU 192 HG -0.01 0.01 -0.01 -0.04 1.64 1.59 2w53A1 LEU 192 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 2w53A1 LEU 192 HD23 0.00 -0.00 0.00 -0.04 0.89 0.86 2w53A1 ALA 193 H -0.06 0.68 -0.10 -0.55 8.40 8.37 2w53A1 ALA 193 HA -0.01 0.01 0.47 -0.75 4.34 4.06 2w53A1 ALA 193 HB3 -0.06 0.00 0.02 -0.04 1.41 1.33 2w53A1 LEU 194 H 0.03 0.62 -0.09 -0.55 8.37 8.39 2w53A1 LEU 194 HA 0.06 0.00 0.52 -0.75 4.35 4.18 2w53A1 LEU 194 HB2 0.24 0.01 0.13 -0.04 1.64 1.98 2w53A1 LEU 194 HB3 0.14 0.10 0.24 -0.04 1.64 2.09 2w53A1 LEU 194 HG -0.03 -0.01 -0.29 -0.04 1.64 1.27 2w53A1 LEU 194 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 2w53A1 LEU 194 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 2w53A1 ASP 195 H 0.07 0.61 -0.12 -0.55 8.40 8.42 2w53A1 ASP 195 HA 0.15 0.01 0.42 -0.75 4.63 4.45 2w53A1 ASP 195 HB2 0.10 0.12 0.15 -0.04 2.71 3.04 2w53A1 ASP 195 HB3 0.21 -0.04 -0.01 -0.04 2.70 2.82 2w53A1 MET 196 H 0.06 0.70 -0.01 -0.55 8.47 8.68 2w53A1 MET 196 HA 0.05 0.02 0.54 -0.75 4.52 4.36 2w53A1 MET 196 HB2 0.02 0.02 0.13 -0.04 2.15 2.28 2w53A1 MET 196 HB3 0.03 0.05 0.17 -0.04 2.03 2.24 2w53A1 MET 196 HG2 0.02 -0.00 -0.32 -0.04 2.63 2.29 2w53A1 MET 196 HG3 0.01 -0.03 0.00 -0.04 2.56 2.50 2w53A1 MET 196 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 2w53A1 THR 197 H 0.06 0.60 -0.18 -0.55 8.28 8.22 2w53A1 THR 197 HA 0.10 0.03 0.50 -0.75 4.39 4.28 2w53A1 THR 197 HB 0.07 0.07 0.14 -0.04 4.32 4.56 2w53A1 THR 197 HG23 0.15 -0.04 -0.20 -0.04 1.22 1.09 2w53A1 LEU 198 H 0.09 0.69 0.01 -0.55 8.37 8.61 2w53A1 LEU 198 HA 0.15 -0.02 0.44 -0.75 4.35 4.16 2w53A1 LEU 198 HB2 0.09 0.08 0.16 -0.04 1.64 1.92 2w53A1 LEU 198 HB3 0.04 -0.05 -0.01 -0.04 1.64 1.57 2w53A1 LEU 198 HG -0.04 0.17 0.10 -0.04 1.64 1.83 2w53A1 LEU 198 HD13 -0.42 -0.03 -0.07 -0.04 0.93 0.36 2w53A1 LEU 198 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.77 2w53A1 ALA 199 H 0.17 0.53 -0.33 -0.55 8.40 8.22 2w53A1 ALA 199 HA 0.11 0.06 0.34 -0.75 4.34 4.10 2w53A1 ALA 199 HB3 0.03 0.00 0.13 -0.04 1.41 1.53 2w53A1 ALA 200 H 0.00 0.36 -0.43 -0.55 8.40 7.78 2w53A1 ALA 200 HA -0.19 0.03 0.46 -0.75 4.34 3.89 2w53A1 ALA 200 HB3 -0.38 0.02 0.08 -0.04 1.41 1.09 2w53A1 TYR 201 H 0.07 0.42 -0.23 -0.55 8.29 8.00 2w53A1 TYR 201 HA 0.02 0.18 0.99 -0.75 4.56 5.00 2w53A1 TYR 201 HB2 0.03 0.05 0.02 -0.04 3.06 3.12 2w53A1 TYR 201 HB3 0.02 -0.10 0.05 -0.04 2.98 2.91 2w53A1 TYR 201 HD2 0.02 0.11 -0.01 -0.04 7.15 7.23 2w53A1 TYR 201 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.76 2w53A1 VAL 202 H 0.12 0.51 0.13 -0.55 8.24 8.45 2w53A1 VAL 202 HA 0.11 0.10 0.88 -0.75 4.13 4.46 2w53A1 VAL 202 HB 0.26 0.02 -0.02 -0.04 2.12 2.35 2w53A1 VAL 202 HG13 0.20 0.07 -0.06 -0.04 0.97 1.14 2w53A1 VAL 202 HG23 0.11 -0.04 -0.05 -0.04 0.95 0.94 2w53A1 LYS 203 H 0.07 0.59 0.19 -0.55 8.42 8.71 2w53A1 LYS 203 HA 0.02 -0.05 0.38 -0.75 4.32 3.91 2w53A1 LYS 203 HB2 0.05 -0.01 0.03 -0.04 1.87 1.89 2w53A1 LYS 203 HB3 0.02 0.03 -0.01 -0.04 1.79 1.79 2w53A1 LYS 203 HG2 0.04 -0.13 -0.65 -0.04 1.46 0.68 2w53A1 LYS 203 HG3 0.04 0.14 -0.21 -0.04 1.46 1.39 2w53A1 LYS 203 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 2w53A1 LYS 203 HD3 0.02 -0.15 -0.05 -0.04 1.68 1.45 2w53A1 LYS 203 HE2 0.02 -0.13 0.01 -0.04 2.99 2.85 2w53A1 LYS 203 HE3 0.03 0.15 -0.04 -0.04 2.99 3.09 2w53A1 ASP 204 H -0.01 0.06 0.18 -0.55 8.40 8.08 2w53A1 ASP 204 HA -0.10 0.06 0.52 -0.75 4.63 4.36 2w53A1 ASP 204 HB2 -0.03 -0.00 0.05 -0.04 2.71 2.69 2w53A1 ASP 204 HB3 -0.06 -0.01 0.09 -0.04 2.70 2.68 2w53A1 GLY 205 H -0.14 0.16 0.20 -0.55 8.43 8.11 2w53A1 GLY 205 HA2 -0.05 -0.00 0.28 -0.51 4.01 3.72 2w53A1 GLY 205 HA3 -0.02 0.11 0.41 -0.51 4.01 4.00 2w53A1 VAL 206 H -0.03 0.21 -0.25 -0.55 8.24 7.62 2w53A1 VAL 206 HA 0.13 0.15 0.72 -0.75 4.13 4.38 2w53A1 VAL 206 HB 0.16 0.09 0.06 -0.04 2.12 2.39 2w53A1 VAL 206 HG13 0.18 -0.04 -0.09 -0.04 0.97 0.97 2w53A1 VAL 206 HG23 0.08 0.04 -0.04 -0.04 0.95 0.99 2w53A1 PHE 207 H -0.16 0.16 0.08 -0.55 8.34 7.86 2w53A1 PHE 207 HA -0.14 0.18 0.51 -0.75 4.62 4.41 2w53A1 PHE 207 HB2 -0.33 0.00 0.00 -0.04 3.15 2.79 2w53A1 PHE 207 HB3 -0.57 0.00 -0.21 -0.04 3.06 2.24 2w53A1 PHE 207 HD2 -0.08 0.02 -0.31 -0.04 7.28 6.87 2w53A1 PHE 207 HE2 -0.02 -0.01 -0.14 -0.04 7.38 7.17 2w53A1 PHE 207 HZ -0.01 0.09 -0.02 -0.04 7.32 7.34 2w53A1 VAL 208 H 0.10 0.17 0.04 -0.55 8.24 8.00 2w53A1 VAL 208 HA -0.15 0.19 0.82 -0.75 4.13 4.24 2w53A1 VAL 208 HB 0.06 -0.05 0.12 -0.04 2.12 2.20 2w53A1 VAL 208 HG13 -0.00 0.03 -0.11 -0.04 0.97 0.85 2w53A1 VAL 208 HG23 0.02 0.00 -0.09 -0.04 0.95 0.84 2w53A1 PRO 209 HA 0.24 -0.01 0.34 -0.51 4.44 4.50 2w53A1 PRO 209 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.23 2w53A1 PRO 209 HB3 0.04 0.02 0.04 -0.04 2.02 2.08 2w53A1 PRO 209 HG2 -0.16 0.04 0.08 -0.04 2.03 1.95 2w53A1 PRO 209 HG3 -0.41 0.07 0.05 -0.04 2.03 1.70 2w53A1 PRO 209 HD2 -0.13 0.09 0.20 -0.04 3.68 3.79 2w53A1 PRO 209 HD3 -0.37 0.33 0.34 -0.04 3.65 3.91 2w53A1 GLY 210 H 0.12 0.12 0.14 -0.55 8.43 8.26 2w53A1 GLY 210 HA2 0.05 -0.03 0.29 -0.51 4.01 3.81 2w53A1 GLY 210 HA3 0.03 0.13 0.48 -0.51 4.01 4.14 2w53A1 THR 211 H 0.09 0.23 -0.22 -0.55 8.28 7.83 2w53A1 THR 211 HA 0.04 0.14 0.62 -0.75 4.39 4.44 2w53A1 THR 211 HB 0.06 -0.01 -0.10 -0.04 4.32 4.23 2w53A1 THR 211 HG23 0.04 0.02 -0.16 -0.04 1.22 1.08 2w53A1 VAL 212 H 0.03 0.14 0.10 -0.55 8.24 7.97 2w53A1 VAL 212 HA -0.00 0.16 0.74 -0.75 4.13 4.27 2w53A1 VAL 212 HB 0.02 -0.04 0.16 -0.04 2.12 2.22 2w53A1 VAL 212 HG13 -0.05 0.03 -0.11 -0.04 0.97 0.80 2w53A1 VAL 212 HG23 -0.00 0.00 -0.04 -0.04 0.95 0.87 2w53A1 PRO 213 HA 0.09 0.04 0.35 -0.51 4.44 4.41 2w53A1 PRO 213 HB2 0.12 0.19 -0.06 -0.04 2.28 2.49 2w53A1 PRO 213 HB3 0.10 -0.02 0.03 -0.04 2.02 2.10 2w53A1 PRO 213 HG2 0.09 0.01 -0.10 -0.04 2.03 1.99 2w53A1 PRO 213 HG3 0.04 0.00 -0.10 -0.04 2.03 1.93 2w53A1 PRO 213 HD2 -0.03 0.03 0.14 -0.04 3.68 3.77 2w53A1 PRO 213 HD3 0.03 0.43 0.23 -0.04 3.65 4.29 2w53A1 GLU 214 H 0.08 0.03 0.12 -0.55 8.60 8.28 2w53A1 GLU 214 HA 0.07 0.00 0.53 -0.75 4.29 4.14 2w53A1 GLU 214 HB2 0.03 0.00 0.12 -0.04 2.09 2.20 2w53A1 GLU 214 HB3 -0.01 0.00 -0.05 -0.04 1.99 1.89 2w53A1 GLU 214 HG2 0.02 0.03 0.07 -0.04 2.34 2.41 2w53A1 GLU 214 HG3 0.03 0.00 0.04 -0.04 2.34 2.37 2w53A1 PRO 215 HA -0.49 0.06 0.43 -0.51 4.44 3.93 2w53A1 PRO 215 HB2 -0.25 0.16 -0.07 -0.04 2.28 2.08 2w53A1 PRO 215 HB3 -0.72 -0.00 0.09 -0.04 2.02 1.34 2w53A1 PRO 215 HG2 -0.13 0.04 0.01 -0.04 2.03 1.91 2w53A1 PRO 215 HG3 -0.18 0.02 0.05 -0.04 2.03 1.88 2w53A1 PRO 215 HD2 -0.05 0.03 0.21 -0.04 3.68 3.83 2w53A1 PRO 215 HD3 -0.13 0.18 0.15 -0.04 3.65 3.80 2w53A1 LEU 216 H -0.12 0.06 0.06 -0.55 8.37 7.82 2w53A1 LEU 216 HA -0.03 0.08 0.30 -0.75 4.35 3.94 2w53A1 LEU 216 HB2 -0.03 -0.03 0.07 -0.04 1.64 1.61 2w53A1 LEU 216 HB3 -0.04 -0.01 0.00 -0.04 1.64 1.54 2w53A1 LEU 216 HG -0.02 -0.01 -0.04 -0.04 1.64 1.52 2w53A1 LEU 216 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 2w53A1 LEU 216 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.77 2w53A1 PRO 217 HA -0.04 0.11 0.14 -0.51 4.44 4.15