============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 34 0.900 -54.236 59.612 -8.885 -99.200 -91.000 PHE 38 1.000 -49.325 48.396 -13.526 -99.200 -91.000 TRP 79 1.040 -28.987 33.784 -18.933 -99.200 -91.000 TRP6 79 1.020 -30.480 33.961 -17.110 -99.200 -91.000 HIS 81 0.900 -20.017 29.577 -16.259 -99.200 -91.000 PHE 102 1.000 -28.666 63.083 -10.679 -99.200 -91.000 TYR 111 0.840 -40.448 48.224 8.635 -99.200 -91.000 TYR 141 0.840 -16.819 52.169 -6.686 -99.200 -91.000 PHE 142 1.000 -19.062 55.201 -13.151 -99.200 -91.000 TYR 162 0.840 -17.666 62.514 -7.654 -99.200 -91.000 PHE 175 1.000 -29.027 71.109 0.930 -99.200 -91.000 TRP 200 1.040 -20.037 66.250 -0.946 -99.200 -91.000 TRP6 200 1.020 -20.887 64.724 -2.544 -99.200 -91.000 TYR 211 0.840 -33.036 73.142 -1.676 -99.200 -91.000 HIS 218 0.900 -20.786 70.493 5.719 -99.200 -91.000 PHE 235 1.000 -26.333 59.847 10.783 -99.200 -91.000 PHE 244 1.000 -15.812 58.878 1.203 -99.200 -91.000 PHE 272 1.000 -37.548 57.595 -16.022 -99.200 -91.000 TYR 275 0.840 -39.097 54.820 -7.970 -99.200 -91.000 HIS 279 0.900 -35.156 40.916 -3.445 -99.200 -91.000 TYR 306 0.840 -38.276 59.059 -2.841 -99.200 -91.000 PHE 308 1.000 -45.805 58.394 -11.008 -99.200 -91.000 TYR 329 0.840 -49.336 36.216 9.270 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v53A1 MET 1 HA 0.05 -0.08 0.22 -0.75 4.52 3.95 1v53A1 MET 1 HB2 0.13 0.01 0.08 -0.04 2.15 2.34 1v53A1 MET 1 HB3 0.13 -0.02 0.16 -0.04 2.03 2.26 1v53A1 MET 1 HG2 -0.15 -0.04 -0.17 -0.04 2.63 2.23 1v53A1 MET 1 HG3 0.03 -0.01 -0.12 -0.04 2.56 2.42 1v53A1 MET 1 HE3 -0.35 0.01 0.03 -0.04 2.10 1.74 1v53A1 LYS 2 H 0.01 0.10 0.05 -0.55 8.42 8.03 1v53A1 LYS 2 HA -0.04 0.08 0.57 -0.75 4.32 4.18 1v53A1 LYS 2 HB2 -0.02 -0.01 -0.00 -0.04 1.87 1.79 1v53A1 LYS 2 HB3 -0.00 -0.02 0.07 -0.04 1.79 1.79 1v53A1 LYS 2 HG2 0.01 0.02 0.19 -0.04 1.46 1.63 1v53A1 LYS 2 HG3 0.00 -0.00 0.06 -0.04 1.46 1.48 1v53A1 LYS 2 HD2 0.01 -0.00 0.05 -0.04 1.69 1.71 1v53A1 LYS 2 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 1v53A1 LYS 2 HE2 0.02 -0.01 0.11 -0.04 2.99 3.06 1v53A1 LYS 2 HE3 0.02 0.01 0.09 -0.04 2.99 3.07 1v53A1 MET 3 H -0.17 0.70 0.14 -0.55 8.47 8.60 1v53A1 MET 3 HA -0.08 0.05 0.47 -0.75 4.52 4.20 1v53A1 MET 3 HB2 -0.40 -0.01 0.21 -0.04 2.15 1.91 1v53A1 MET 3 HB3 -0.58 -0.04 -0.07 -0.04 2.03 1.29 1v53A1 MET 3 HG2 -1.06 -0.01 -0.06 -0.04 2.63 1.46 1v53A1 MET 3 HG3 -0.40 0.18 -0.04 -0.04 2.56 2.26 1v53A1 MET 3 HE3 -0.52 0.03 -0.00 -0.04 2.10 1.57 1v53A1 LYS 4 H 0.05 0.18 0.23 -0.55 8.42 8.31 1v53A1 LYS 4 HA -0.08 0.19 0.99 -0.75 4.32 4.66 1v53A1 LYS 4 HB2 0.05 -0.08 0.35 -0.04 1.87 2.15 1v53A1 LYS 4 HB3 0.02 0.06 0.10 -0.04 1.79 1.93 1v53A1 LYS 4 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.33 1v53A1 LYS 4 HG3 -0.00 0.08 -0.07 -0.04 1.46 1.43 1v53A1 LYS 4 HD2 0.02 0.12 0.05 -0.04 1.69 1.84 1v53A1 LYS 4 HD3 0.01 -0.09 0.01 -0.04 1.68 1.57 1v53A1 LEU 5 H -0.19 0.79 0.30 -0.55 8.37 8.73 1v53A1 LEU 5 HA 0.05 0.23 1.01 -0.75 4.35 4.89 1v53A1 LEU 5 HB2 -0.27 -0.05 -0.01 -0.04 1.64 1.27 1v53A1 LEU 5 HB3 0.01 -0.03 -0.11 -0.04 1.64 1.48 1v53A1 LEU 5 HG -0.35 0.03 -0.28 -0.04 1.64 1.00 1v53A1 LEU 5 HD13 -0.30 -0.01 -0.16 -0.04 0.93 0.42 1v53A1 LEU 5 HD23 0.01 0.02 -0.29 -0.04 0.89 0.58 1v53A1 ALA 6 H 0.09 0.57 0.36 -0.55 8.40 8.87 1v53A1 ALA 6 HA 0.08 0.24 0.92 -0.75 4.34 4.82 1v53A1 ALA 6 HB3 0.09 0.01 0.05 -0.04 1.41 1.52 1v53A1 VAL 7 H 0.11 0.43 0.14 -0.55 8.24 8.37 1v53A1 VAL 7 HA 0.09 0.20 0.86 -0.75 4.13 4.52 1v53A1 VAL 7 HB 0.09 -0.08 0.07 -0.04 2.12 2.15 1v53A1 VAL 7 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.87 1v53A1 VAL 7 HG23 0.24 0.01 -0.12 -0.04 0.95 1.04 1v53A1 LEU 8 H 0.05 0.85 0.27 -0.55 8.37 9.00 1v53A1 LEU 8 HA 0.02 0.30 0.97 -0.75 4.35 4.89 1v53A1 LEU 8 HB2 0.02 0.06 0.10 -0.04 1.64 1.78 1v53A1 LEU 8 HB3 0.01 -0.13 0.04 -0.04 1.64 1.52 1v53A1 LEU 8 HG 0.02 0.04 -0.22 -0.04 1.64 1.44 1v53A1 LEU 8 HD13 0.05 -0.01 -0.58 -0.04 0.93 0.35 1v53A1 LEU 8 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.69 1v53A1 PRO 9 HA 0.02 -0.00 0.36 -0.51 4.44 4.30 1v53A1 PRO 9 HB2 0.02 0.03 -0.17 -0.04 2.28 2.12 1v53A1 PRO 9 HB3 0.02 0.03 -0.02 -0.04 2.02 2.00 1v53A1 PRO 9 HG2 0.01 -0.04 0.09 -0.04 2.03 2.06 1v53A1 PRO 9 HG3 0.01 0.06 0.02 -0.04 2.03 2.08 1v53A1 PRO 9 HD2 0.02 0.31 0.02 -0.04 3.68 3.99 1v53A1 PRO 9 HD3 0.03 0.08 -0.17 -0.04 3.65 3.55 1v53A1 GLY 10 H 0.00 0.10 -0.10 -0.55 8.43 7.88 1v53A1 GLY 10 HA2 -0.04 0.02 0.40 -0.51 4.01 3.88 1v53A1 GLY 10 HA3 -0.01 0.34 0.73 -0.51 4.01 4.55 1v53A1 ASP 11 H -0.00 0.30 0.43 -0.55 8.40 8.59 1v53A1 ASP 11 HA 0.10 0.18 0.70 -0.75 4.63 4.85 1v53A1 ASP 11 HB2 0.12 0.08 0.07 -0.04 2.71 2.93 1v53A1 ASP 11 HB3 0.31 -0.04 0.23 -0.04 2.70 3.15 1v53A1 GLY 12 H 0.17 0.07 0.17 -0.55 8.43 8.29 1v53A1 GLY 12 HA2 0.07 0.04 0.38 -0.51 4.01 4.00 1v53A1 GLY 12 HA3 0.08 0.14 0.31 -0.51 4.01 4.03 1v53A1 ILE 13 H 0.04 0.75 0.23 -0.55 8.25 8.73 1v53A1 ILE 13 HA 0.02 -0.04 0.56 -0.75 4.18 3.98 1v53A1 ILE 13 HB -0.00 -0.13 0.10 -0.04 1.89 1.82 1v53A1 ILE 13 HG12 0.04 0.09 -0.06 -0.04 1.49 1.52 1v53A1 ILE 13 HG13 0.10 0.03 -0.35 -0.04 1.21 0.95 1v53A1 ILE 13 HG23 -0.02 0.05 -0.06 -0.04 0.93 0.87 1v53A1 ILE 13 HD13 -0.25 0.00 -0.12 -0.04 0.88 0.47 1v53A1 GLY 14 H 0.07 0.42 -0.19 -0.55 8.43 8.18 1v53A1 GLY 14 HA2 0.08 -0.05 0.33 -0.51 4.01 3.86 1v53A1 GLY 14 HA3 0.05 0.32 0.26 -0.51 4.01 4.12 1v53A1 PRO 15 HA 0.02 -0.00 0.38 -0.51 4.44 4.33 1v53A1 PRO 15 HB2 0.01 0.02 -0.06 -0.04 2.28 2.21 1v53A1 PRO 15 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 1v53A1 PRO 15 HG2 0.03 -0.03 -0.05 -0.04 2.03 1.94 1v53A1 PRO 15 HG3 0.04 0.04 -0.02 -0.04 2.03 2.04 1v53A1 PRO 15 HD2 0.05 0.25 -0.43 -0.04 3.68 3.51 1v53A1 PRO 15 HD3 0.04 0.31 -0.26 -0.04 3.65 3.69 1v53A1 GLU 16 H 0.03 0.21 -0.43 -0.55 8.60 7.86 1v53A1 GLU 16 HA 0.00 0.03 0.38 -0.75 4.29 3.95 1v53A1 GLU 16 HB2 0.01 0.16 0.21 -0.04 2.09 2.43 1v53A1 GLU 16 HB3 0.00 -0.06 -0.01 -0.04 1.99 1.89 1v53A1 GLU 16 HG2 0.00 0.04 0.07 -0.04 2.34 2.40 1v53A1 GLU 16 HG3 0.01 0.10 0.11 -0.04 2.34 2.52 1v53A1 VAL 17 H 0.04 0.57 0.00 -0.55 8.24 8.30 1v53A1 VAL 17 HA 0.03 -0.00 0.37 -0.75 4.13 3.77 1v53A1 VAL 17 HB 0.10 -0.05 0.01 -0.04 2.12 2.14 1v53A1 VAL 17 HG13 0.08 -0.01 -0.18 -0.04 0.97 0.82 1v53A1 VAL 17 HG23 0.11 0.09 0.04 -0.04 0.95 1.16 1v53A1 MET 18 H 0.03 0.61 -0.08 -0.55 8.47 8.49 1v53A1 MET 18 HA 0.02 0.02 0.30 -0.75 4.52 4.10 1v53A1 MET 18 HB2 0.02 0.09 0.03 -0.04 2.15 2.25 1v53A1 MET 18 HB3 0.01 0.10 0.06 -0.04 2.03 2.15 1v53A1 MET 18 HG2 0.02 -0.04 -0.09 -0.04 2.63 2.47 1v53A1 MET 18 HG3 -0.00 -0.02 -0.18 -0.04 2.56 2.32 1v53A1 MET 18 HE3 0.04 -0.02 -0.06 -0.04 2.10 2.02 1v53A1 ASP 19 H -0.01 0.50 -0.41 -0.55 8.40 7.93 1v53A1 ASP 19 HA -0.06 -0.01 0.33 -0.75 4.63 4.13 1v53A1 ASP 19 HB2 -0.02 0.09 0.14 -0.04 2.71 2.88 1v53A1 ASP 19 HB3 -0.02 0.12 0.08 -0.04 2.70 2.84 1v53A1 ALA 20 H -0.01 0.39 -0.30 -0.55 8.40 7.93 1v53A1 ALA 20 HA -0.02 0.01 0.43 -0.75 4.34 4.01 1v53A1 ALA 20 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1v53A1 ALA 21 H -0.00 0.38 -0.10 -0.55 8.40 8.13 1v53A1 ALA 21 HA 0.00 0.01 0.32 -0.75 4.34 3.91 1v53A1 ALA 21 HB3 0.02 0.03 -0.02 -0.04 1.41 1.39 1v53A1 ILE 22 H -0.05 0.56 -0.17 -0.55 8.25 8.04 1v53A1 ILE 22 HA -0.09 0.01 0.36 -0.75 4.18 3.71 1v53A1 ILE 22 HB -0.19 0.07 0.07 -0.04 1.89 1.81 1v53A1 ILE 22 HG12 -0.12 -0.03 -0.06 -0.04 1.49 1.24 1v53A1 ILE 22 HG13 -0.08 0.27 -0.00 -0.04 1.21 1.36 1v53A1 ILE 22 HG23 -0.80 -0.01 -0.08 -0.04 0.93 0.00 1v53A1 ILE 22 HD13 -0.18 -0.03 -0.09 -0.04 0.88 0.53 1v53A1 ARG 23 H -0.07 0.53 -0.18 -0.55 8.46 8.18 1v53A1 ARG 23 HA -0.07 0.01 0.43 -0.75 4.34 3.96 1v53A1 ARG 23 HB2 -0.04 0.08 0.20 -0.04 1.90 2.10 1v53A1 ARG 23 HB3 -0.04 -0.04 0.02 -0.04 1.80 1.70 1v53A1 ARG 23 HG2 -0.06 -0.07 0.03 -0.04 1.67 1.53 1v53A1 ARG 23 HG3 -0.06 0.38 0.14 -0.04 1.67 2.08 1v53A1 ARG 23 HD2 -0.04 -0.07 -0.03 -0.04 3.22 3.04 1v53A1 ARG 23 HD3 -0.04 -0.04 -0.06 -0.04 3.22 3.04 1v53A1 VAL 24 H -0.02 0.66 -0.02 -0.55 8.24 8.31 1v53A1 VAL 24 HA -0.01 0.01 0.39 -0.75 4.13 3.77 1v53A1 VAL 24 HB -0.00 0.08 0.11 -0.04 2.12 2.26 1v53A1 VAL 24 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.77 1v53A1 VAL 24 HG23 -0.01 0.00 -0.00 -0.04 0.95 0.90 1v53A1 LEU 25 H 0.01 0.65 -0.17 -0.55 8.37 8.32 1v53A1 LEU 25 HA 0.02 -0.01 0.35 -0.75 4.35 3.96 1v53A1 LEU 25 HB2 0.13 0.07 0.14 -0.04 1.64 1.94 1v53A1 LEU 25 HB3 0.16 -0.03 -0.09 -0.04 1.64 1.64 1v53A1 LEU 25 HG 0.03 0.05 -0.02 -0.04 1.64 1.67 1v53A1 LEU 25 HD13 0.12 -0.03 -0.12 -0.04 0.93 0.86 1v53A1 LEU 25 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.75 1v53A1 LYS 26 H 0.05 0.58 -0.04 -0.55 8.42 8.46 1v53A1 LYS 26 HA 0.11 -0.06 0.38 -0.75 4.32 3.99 1v53A1 LYS 26 HB2 -0.01 0.15 0.19 -0.04 1.87 2.17 1v53A1 LYS 26 HB3 0.02 -0.03 0.01 -0.04 1.79 1.76 1v53A1 LYS 26 HG2 0.14 -0.04 0.09 -0.04 1.46 1.61 1v53A1 LYS 26 HG3 -0.02 0.06 0.10 -0.04 1.46 1.56 1v53A1 LYS 26 HD2 -0.10 -0.01 -0.02 -0.04 1.69 1.52 1v53A1 LYS 26 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.64 1v53A1 LYS 26 HE2 -0.06 -0.05 0.01 -0.04 2.99 2.85 1v53A1 LYS 26 HE3 0.04 0.00 0.04 -0.04 2.99 3.03 1v53A1 THR 27 H 0.01 0.38 -0.37 -0.55 8.28 7.75 1v53A1 THR 27 HA 0.01 0.02 0.33 -0.75 4.39 4.00 1v53A1 THR 27 HB 0.00 0.02 0.21 -0.04 4.32 4.51 1v53A1 THR 27 HG23 0.00 0.00 -0.07 -0.04 1.22 1.11 1v53A1 VAL 28 H 0.01 0.49 0.06 -0.55 8.24 8.25 1v53A1 VAL 28 HA 0.01 0.01 0.28 -0.75 4.13 3.67 1v53A1 VAL 28 HB -0.00 0.02 0.05 -0.04 2.12 2.15 1v53A1 VAL 28 HG13 0.00 -0.04 -0.10 -0.04 0.97 0.79 1v53A1 VAL 28 HG23 -0.00 0.13 0.04 -0.04 0.95 1.08 1v53A1 LEU 29 H 0.01 0.50 -0.37 -0.55 8.37 7.96 1v53A1 LEU 29 HA 0.05 0.01 0.65 -0.75 4.35 4.31 1v53A1 LEU 29 HB2 0.01 -0.05 0.17 -0.04 1.64 1.73 1v53A1 LEU 29 HB3 0.02 0.01 0.07 -0.04 1.64 1.71 1v53A1 LEU 29 HG -0.03 0.09 -0.01 -0.04 1.64 1.65 1v53A1 LEU 29 HD13 -0.13 -0.01 -0.10 -0.04 0.93 0.65 1v53A1 LEU 29 HD23 -0.12 -0.02 -0.07 -0.04 0.89 0.64 1v53A1 ASP 30 H 0.03 0.28 0.17 -0.55 8.40 8.33 1v53A1 ASP 30 HA 0.02 -0.25 0.44 -0.75 4.63 4.09 1v53A1 ASP 30 HB2 0.02 0.23 0.29 -0.04 2.71 3.21 1v53A1 ASP 30 HB3 0.02 -0.12 0.14 -0.04 2.70 2.70 1v53A1 ASN 31 H 0.00 -0.48 0.60 -0.55 8.53 8.11 1v53A1 ASN 31 HA -0.00 -0.06 0.33 -0.75 4.76 4.28 1v53A1 ASN 31 HB2 0.00 -0.13 0.20 -0.04 2.88 2.91 1v53A1 ASN 31 HB3 0.00 0.34 0.19 -0.04 2.79 3.29 1v53A1 ASN 31 HD21 0.01 0.03 -0.19 -0.04 7.03 6.83 1v53A1 ASN 31 HD22 0.01 0.26 -0.30 -0.04 7.74 7.67 1v53A1 ASP 32 H -0.01 -0.38 0.39 -0.55 8.40 7.85 1v53A1 ASP 32 HA -0.04 0.19 0.92 -0.75 4.63 4.95 1v53A1 ASP 32 HB2 -0.03 0.03 0.06 -0.04 2.71 2.73 1v53A1 ASP 32 HB3 -0.01 0.18 0.11 -0.04 2.70 2.94 1v53A1 GLY 33 H -0.06 -0.13 0.22 -0.55 8.43 7.93 1v53A1 GLY 33 HA2 -0.05 -0.03 0.29 -0.51 4.01 3.71 1v53A1 GLY 33 HA3 -0.12 0.23 0.90 -0.51 4.01 4.52 1v53A1 HIS 34 H 0.02 -0.01 0.06 -0.55 8.41 7.94 1v53A1 HIS 34 HA -0.05 0.31 0.90 -0.75 4.63 5.03 1v53A1 HIS 34 HB2 -0.05 -0.11 0.07 -0.04 3.26 3.13 1v53A1 HIS 34 HB3 -0.09 0.07 0.07 -0.04 3.20 3.20 1v53A1 HIS 34 HD2 -0.04 -0.02 -0.02 -0.04 6.97 6.85 1v53A1 HIS 34 HE1 -0.01 -0.02 0.03 -0.04 7.75 7.71 1v53A1 GLU 35 H 0.04 0.19 -0.02 -0.55 8.60 8.26 1v53A1 GLU 35 HA -0.01 0.00 0.43 -0.75 4.29 3.96 1v53A1 GLU 35 HB2 -0.02 -0.01 0.00 -0.04 2.09 2.03 1v53A1 GLU 35 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.91 1v53A1 GLU 35 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.26 1v53A1 GLU 35 HG3 -0.00 -0.01 -0.02 -0.04 2.34 2.27 1v53A1 ALA 36 H -0.06 0.16 0.12 -0.55 8.40 8.08 1v53A1 ALA 36 HA -0.26 0.22 0.74 -0.75 4.34 4.29 1v53A1 ALA 36 HB3 -0.25 0.02 -0.02 -0.04 1.41 1.11 1v53A1 VAL 37 H -0.24 0.84 0.31 -0.55 8.24 8.59 1v53A1 VAL 37 HA -0.08 0.12 1.06 -0.75 4.13 4.48 1v53A1 VAL 37 HB -0.08 0.02 0.12 -0.04 2.12 2.15 1v53A1 VAL 37 HG13 0.00 0.00 -0.11 -0.04 0.97 0.83 1v53A1 VAL 37 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.76 1v53A1 PHE 38 H 0.19 0.15 0.22 -0.55 8.34 8.35 1v53A1 PHE 38 HA 0.01 0.33 0.94 -0.75 4.62 5.15 1v53A1 PHE 38 HB2 0.00 -0.03 0.09 -0.04 3.15 3.17 1v53A1 PHE 38 HB3 0.01 -0.05 0.01 -0.04 3.06 2.98 1v53A1 PHE 38 HD2 -0.00 -0.01 -0.03 -0.04 7.28 7.19 1v53A1 PHE 38 HE2 -0.02 0.03 -0.06 -0.04 7.38 7.28 1v53A1 PHE 38 HZ -0.04 0.01 -0.08 -0.04 7.32 7.18 1v53A1 GLU 39 H 0.13 0.42 0.29 -0.55 8.60 8.90 1v53A1 GLU 39 HA 0.08 0.08 0.75 -0.75 4.29 4.44 1v53A1 GLU 39 HB2 0.04 0.05 -0.07 -0.04 2.09 2.07 1v53A1 GLU 39 HB3 0.05 0.05 0.07 -0.04 1.99 2.12 1v53A1 GLU 39 HG2 0.04 -0.01 -0.24 -0.04 2.34 2.09 1v53A1 GLU 39 HG3 0.04 -0.02 0.01 -0.04 2.34 2.33 1v53A1 ASN 40 H 0.06 0.11 0.12 -0.55 8.53 8.27 1v53A1 ASN 40 HA 0.06 0.28 0.82 -0.75 4.76 5.16 1v53A1 ASN 40 HB2 0.03 -0.03 0.13 -0.04 2.88 2.97 1v53A1 ASN 40 HB3 0.03 -0.00 -0.01 -0.04 2.79 2.76 1v53A1 ASN 40 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 1v53A1 ASN 40 HD22 0.02 0.03 0.03 -0.04 7.74 7.78 1v53A1 ALA 41 H 0.03 0.64 0.40 -0.55 8.40 8.93 1v53A1 ALA 41 HA 0.02 0.06 0.69 -0.75 4.34 4.35 1v53A1 ALA 41 HB3 0.02 0.02 -0.06 -0.04 1.41 1.35 1v53A1 LEU 42 H -0.00 0.11 0.12 -0.55 8.37 8.05 1v53A1 LEU 42 HA -0.02 0.10 0.68 -0.75 4.35 4.36 1v53A1 LEU 42 HB2 -0.02 0.02 0.04 -0.04 1.64 1.64 1v53A1 LEU 42 HB3 -0.04 -0.10 -0.17 -0.04 1.64 1.28 1v53A1 LEU 42 HG -0.01 -0.03 -0.16 -0.04 1.64 1.40 1v53A1 LEU 42 HD13 0.00 0.01 -0.16 -0.04 0.93 0.75 1v53A1 LEU 42 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.77 1v53A1 ILE 43 H -0.06 0.19 0.21 -0.55 8.25 8.03 1v53A1 ILE 43 HA -0.06 0.34 0.61 -0.75 4.18 4.31 1v53A1 ILE 43 HB -0.02 0.15 -0.22 -0.04 1.89 1.75 1v53A1 ILE 43 HG12 -0.06 -0.15 -0.09 -0.04 1.49 1.15 1v53A1 ILE 43 HG13 -0.04 0.13 0.12 -0.04 1.21 1.38 1v53A1 ILE 43 HG23 -0.03 -0.03 -0.18 -0.04 0.93 0.64 1v53A1 ILE 43 HD13 -0.01 0.03 -0.15 -0.04 0.88 0.70 1v53A1 GLY 44 H -0.12 0.62 0.29 -0.55 8.43 8.68 1v53A1 GLY 44 HA2 -0.20 0.12 0.47 -0.51 4.01 3.89 1v53A1 GLY 44 HA3 -0.21 -0.01 0.60 -0.51 4.01 3.87 1v53A1 GLY 45 H -0.69 0.02 0.25 -0.55 8.43 7.45 1v53A1 GLY 45 HA2 -1.66 0.13 0.34 -0.51 4.01 2.31 1v53A1 GLY 45 HA3 -3.17 0.04 0.30 -0.51 4.01 0.67 1v53A1 ALA 46 H -0.36 0.15 -0.25 -0.55 8.40 7.40 1v53A1 ALA 46 HA -0.01 0.10 0.37 -0.75 4.34 4.05 1v53A1 ALA 46 HB3 -0.04 0.04 0.02 -0.04 1.41 1.39 1v53A1 ALA 47 H -0.18 0.24 -0.56 -0.55 8.40 7.35 1v53A1 ALA 47 HA -0.05 0.07 0.38 -0.75 4.34 3.98 1v53A1 ALA 47 HB3 -0.08 0.02 -0.27 -0.04 1.41 1.04 1v53A1 ILE 48 H -0.27 0.37 -0.33 -0.55 8.25 7.47 1v53A1 ILE 48 HA -0.08 -0.14 0.08 -0.75 4.18 3.29 1v53A1 ILE 48 HB -0.46 0.07 0.04 -0.04 1.89 1.51 1v53A1 ILE 48 HG12 -0.14 -0.01 -0.36 -0.04 1.49 0.94 1v53A1 ILE 48 HG13 -0.32 0.14 -0.37 -0.04 1.21 0.62 1v53A1 ILE 48 HG23 0.04 0.02 -0.17 -0.04 0.93 0.78 1v53A1 ILE 48 HD13 -0.31 -0.03 -0.22 -0.04 0.88 0.28 1v53A1 ASP 49 H -0.04 0.39 -0.40 -0.55 8.40 7.80 1v53A1 ASP 49 HA 0.11 0.07 0.44 -0.75 4.63 4.50 1v53A1 ASP 49 HB2 0.09 0.12 0.12 -0.04 2.71 3.01 1v53A1 ASP 49 HB3 0.11 -0.00 -0.02 -0.04 2.70 2.75 1v53A1 GLU 50 H 0.00 0.31 -0.13 -0.55 8.60 8.23 1v53A1 GLU 50 HA 0.02 0.18 0.72 -0.75 4.29 4.46 1v53A1 GLU 50 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 1v53A1 GLU 50 HB3 0.01 -0.01 0.15 -0.04 1.99 2.10 1v53A1 GLU 50 HG2 0.02 0.19 0.09 -0.04 2.34 2.60 1v53A1 GLU 50 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 1v53A1 ALA 51 H -0.00 0.19 -0.40 -0.55 8.40 7.64 1v53A1 ALA 51 HA 0.00 0.09 0.40 -0.75 4.34 4.08 1v53A1 ALA 51 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.35 1v53A1 GLY 52 H 0.01 0.32 -0.01 -0.55 8.43 8.19 1v53A1 GLY 52 HA2 0.01 0.14 0.40 -0.51 4.01 4.05 1v53A1 GLY 52 HA3 0.01 -0.02 0.34 -0.51 4.01 3.83 1v53A1 THR 53 H -0.04 0.17 -0.64 -0.55 8.28 7.23 1v53A1 THR 53 HA -0.03 0.15 0.50 -0.75 4.39 4.25 1v53A1 THR 53 HB -0.01 0.17 -0.18 -0.04 4.32 4.26 1v53A1 THR 53 HG23 -0.02 0.02 -0.28 -0.04 1.22 0.90 1v53A1 PRO 54 HA -0.15 0.06 0.27 -0.51 4.44 4.12 1v53A1 PRO 54 HB2 -0.07 -0.12 -0.01 -0.04 2.28 2.04 1v53A1 PRO 54 HB3 -0.12 -0.05 -0.34 -0.04 2.02 1.47 1v53A1 PRO 54 HG2 -0.04 0.06 -0.04 -0.04 2.03 1.97 1v53A1 PRO 54 HG3 -0.04 0.12 -0.08 -0.04 2.03 1.99 1v53A1 PRO 54 HD2 -0.03 0.21 0.11 -0.04 3.68 3.93 1v53A1 PRO 54 HD3 -0.06 0.15 -0.11 -0.04 3.65 3.59 1v53A1 LEU 55 H -0.04 0.14 -0.52 -0.55 8.37 7.41 1v53A1 LEU 55 HA -0.03 0.25 0.95 -0.75 4.35 4.76 1v53A1 LEU 55 HB2 -0.02 0.01 -0.02 -0.04 1.64 1.58 1v53A1 LEU 55 HB3 -0.02 -0.03 0.06 -0.04 1.64 1.62 1v53A1 LEU 55 HG -0.00 -0.04 -0.23 -0.04 1.64 1.32 1v53A1 LEU 55 HD13 -0.00 0.04 -0.06 -0.04 0.93 0.86 1v53A1 LEU 55 HD23 0.00 0.03 -0.15 -0.04 0.89 0.74 1v53A1 PRO 56 HA -0.01 0.09 0.51 -0.51 4.44 4.52 1v53A1 PRO 56 HB2 -0.01 -0.11 0.10 -0.04 2.28 2.21 1v53A1 PRO 56 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 1v53A1 PRO 56 HG2 -0.03 -0.05 -0.08 -0.04 2.03 1.84 1v53A1 PRO 56 HG3 -0.03 0.18 -0.13 -0.04 2.03 2.01 1v53A1 PRO 56 HD2 -0.03 0.28 0.13 -0.04 3.68 4.02 1v53A1 PRO 56 HD3 -0.05 0.23 -0.46 -0.04 3.65 3.34 1v53A1 GLU 57 H -0.00 0.23 0.19 -0.55 8.60 8.47 1v53A1 GLU 57 HA -0.00 0.11 0.35 -0.75 4.29 4.00 1v53A1 GLU 57 HB2 -0.00 0.01 0.02 -0.04 2.09 2.08 1v53A1 GLU 57 HB3 -0.00 0.06 0.08 -0.04 1.99 2.09 1v53A1 GLU 57 HG2 -0.00 0.05 0.06 -0.04 2.34 2.41 1v53A1 GLU 57 HG3 -0.00 0.06 0.13 -0.04 2.34 2.49 1v53A1 GLU 58 H 0.00 0.08 -0.26 -0.55 8.60 7.87 1v53A1 GLU 58 HA 0.00 0.11 0.40 -0.75 4.29 4.05 1v53A1 GLU 58 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 1v53A1 GLU 58 HB3 0.00 -0.00 -0.02 -0.04 1.99 1.93 1v53A1 GLU 58 HG2 0.01 0.00 -0.03 -0.04 2.34 2.28 1v53A1 GLU 58 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1v53A1 THR 59 H 0.00 0.31 -0.35 -0.55 8.28 7.70 1v53A1 THR 59 HA 0.01 0.03 0.41 -0.75 4.39 4.10 1v53A1 THR 59 HB 0.00 0.16 0.12 -0.04 4.32 4.56 1v53A1 THR 59 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 1v53A1 LEU 60 H 0.01 0.34 -0.16 -0.55 8.37 8.01 1v53A1 LEU 60 HA 0.02 0.05 0.29 -0.75 4.35 3.95 1v53A1 LEU 60 HB2 0.00 0.12 0.07 -0.04 1.64 1.79 1v53A1 LEU 60 HB3 0.00 0.03 -0.02 -0.04 1.64 1.61 1v53A1 LEU 60 HG 0.00 0.04 -0.11 -0.04 1.64 1.53 1v53A1 LEU 60 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 1v53A1 LEU 60 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.74 1v53A1 ASP 61 H 0.00 0.27 -0.40 -0.55 8.40 7.73 1v53A1 ASP 61 HA -0.01 0.04 0.33 -0.75 4.63 4.24 1v53A1 ASP 61 HB2 0.01 0.14 0.12 -0.04 2.71 2.93 1v53A1 ASP 61 HB3 0.00 -0.02 -0.02 -0.04 2.70 2.62 1v53A1 ILE 62 H 0.01 0.50 -0.10 -0.55 8.25 8.11 1v53A1 ILE 62 HA 0.02 -0.02 0.28 -0.75 4.18 3.71 1v53A1 ILE 62 HB 0.03 0.11 0.13 -0.04 1.89 2.11 1v53A1 ILE 62 HG12 0.02 0.48 0.18 -0.04 1.49 2.13 1v53A1 ILE 62 HG13 0.02 -0.14 -0.03 -0.04 1.21 1.02 1v53A1 ILE 62 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.70 1v53A1 ILE 62 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.80 1v53A1 CYS 63 H 0.04 0.60 -0.19 -0.55 8.50 8.40 1v53A1 CYS 63 HA 0.11 -0.00 0.39 -0.75 4.58 4.32 1v53A1 CYS 63 HB2 0.06 0.08 0.08 -0.04 2.97 3.14 1v53A1 CYS 63 HB3 0.16 -0.00 -0.09 -0.04 2.97 2.99 1v53A1 ARG 64 H -0.00 0.73 -0.03 -0.55 8.46 8.60 1v53A1 ARG 64 HA -0.16 0.01 0.32 -0.75 4.34 3.76 1v53A1 ARG 64 HB2 -0.03 0.05 0.13 -0.04 1.90 2.00 1v53A1 ARG 64 HB3 -0.06 -0.09 0.08 -0.04 1.80 1.68 1v53A1 ARG 64 HG2 -0.09 -0.01 0.03 -0.04 1.67 1.56 1v53A1 ARG 64 HG3 -0.03 0.18 0.05 -0.04 1.67 1.83 1v53A1 ARG 64 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1v53A1 ARG 64 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.13 1v53A1 ARG 65 H -0.00 0.30 -0.73 -0.55 8.46 7.48 1v53A1 ARG 65 HA -0.03 0.14 0.93 -0.75 4.34 4.62 1v53A1 ARG 65 HB2 0.01 -0.09 0.09 -0.04 1.90 1.86 1v53A1 ARG 65 HB3 -0.01 -0.09 0.01 -0.04 1.80 1.67 1v53A1 ARG 65 HG2 0.00 0.29 -0.01 -0.04 1.67 1.91 1v53A1 ARG 65 HG3 0.02 0.39 0.04 -0.04 1.67 2.07 1v53A1 ARG 65 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.09 1v53A1 ARG 65 HD3 0.01 -0.09 -0.05 -0.04 3.22 3.04 1v53A1 SER 66 H 0.04 0.62 -0.01 -0.55 8.46 8.58 1v53A1 SER 66 HA 0.07 0.02 0.77 -0.75 4.49 4.61 1v53A1 SER 66 HB2 0.20 0.01 0.09 -0.04 3.95 4.21 1v53A1 SER 66 HB3 0.12 0.01 0.01 -0.04 3.93 4.02 1v53A1 ASP 67 H 0.16 0.54 0.44 -0.55 8.40 8.99 1v53A1 ASP 67 HA 0.22 0.09 0.58 -0.75 4.63 4.77 1v53A1 ASP 67 HB2 0.38 -0.04 0.14 -0.04 2.71 3.15 1v53A1 ASP 67 HB3 0.27 0.04 0.11 -0.04 2.70 3.09 1v53A1 ALA 68 H 0.23 0.31 0.09 -0.55 8.40 8.49 1v53A1 ALA 68 HA -0.33 0.11 0.56 -0.75 4.34 3.92 1v53A1 ALA 68 HB3 0.08 0.03 -0.02 -0.04 1.41 1.46 1v53A1 ILE 69 H -0.11 0.63 0.41 -0.55 8.25 8.63 1v53A1 ILE 69 HA 0.08 0.15 1.18 -0.75 4.18 4.84 1v53A1 ILE 69 HB -0.06 -0.06 0.17 -0.04 1.89 1.90 1v53A1 ILE 69 HG12 0.15 0.02 -0.08 -0.04 1.49 1.54 1v53A1 ILE 69 HG13 0.12 0.03 -0.23 -0.04 1.21 1.09 1v53A1 ILE 69 HG23 0.04 -0.01 -0.28 -0.04 0.93 0.65 1v53A1 ILE 69 HD13 0.14 -0.01 -0.13 -0.04 0.88 0.83 1v53A1 LEU 70 H 0.09 0.72 0.29 -0.55 8.37 8.92 1v53A1 LEU 70 HA 0.11 0.19 0.84 -0.75 4.35 4.74 1v53A1 LEU 70 HB2 0.11 -0.02 0.09 -0.04 1.64 1.78 1v53A1 LEU 70 HB3 0.08 -0.04 -0.04 -0.04 1.64 1.61 1v53A1 LEU 70 HG 0.09 -0.02 -0.22 -0.04 1.64 1.46 1v53A1 LEU 70 HD13 0.17 -0.01 -0.15 -0.04 0.93 0.89 1v53A1 LEU 70 HD23 0.06 0.02 -0.08 -0.04 0.89 0.85 1v53A1 LEU 71 H 0.05 0.97 0.36 -0.55 8.37 9.19 1v53A1 LEU 71 HA 0.03 0.08 0.92 -0.75 4.35 4.62 1v53A1 LEU 71 HB2 0.01 -0.04 -0.22 -0.04 1.64 1.35 1v53A1 LEU 71 HB3 -0.00 0.08 -0.12 -0.04 1.64 1.55 1v53A1 LEU 71 HG -0.00 -0.03 -0.23 -0.04 1.64 1.33 1v53A1 LEU 71 HD13 -0.01 -0.04 -0.17 -0.04 0.93 0.67 1v53A1 LEU 71 HD23 -0.02 0.01 -0.39 -0.04 0.89 0.45 1v53A1 GLY 72 H 0.01 0.31 0.06 -0.55 8.43 8.26 1v53A1 GLY 72 HA2 0.01 0.07 0.69 -0.51 4.01 4.26 1v53A1 GLY 72 HA3 0.03 0.06 0.51 -0.51 4.01 4.09 1v53A1 ALA 73 H 0.02 0.57 0.37 -0.55 8.40 8.82 1v53A1 ALA 73 HA 0.00 0.17 0.46 -0.75 4.34 4.22 1v53A1 ALA 73 HB3 0.06 0.02 -0.24 -0.04 1.41 1.21 1v53A1 VAL 74 H 0.01 0.31 0.17 -0.55 8.24 8.19 1v53A1 VAL 74 HA -0.02 -0.03 0.97 -0.75 4.13 4.30 1v53A1 VAL 74 HB -0.09 -0.25 0.08 -0.04 2.12 1.81 1v53A1 VAL 74 HG13 -0.06 0.04 -0.32 -0.04 0.97 0.60 1v53A1 VAL 74 HG23 -0.02 0.05 -0.18 -0.04 0.95 0.75 1v53A1 GLY 75 H -0.05 -0.06 0.20 -0.55 8.43 7.98 1v53A1 GLY 75 HA2 0.13 -0.01 0.43 -0.51 4.01 4.05 1v53A1 GLY 75 HA3 0.09 0.28 0.89 -0.51 4.01 4.77 1v53A1 GLY 76 H 0.31 0.33 0.21 -0.55 8.43 8.74 1v53A1 GLY 76 HA2 0.12 0.12 0.42 -0.51 4.01 4.17 1v53A1 GLY 76 HA3 0.32 0.07 0.47 -0.51 4.01 4.36 1v53A1 PRO 77 HA -0.14 0.12 0.55 -0.51 4.44 4.45 1v53A1 PRO 77 HB2 -0.17 0.08 0.05 -0.04 2.28 2.21 1v53A1 PRO 77 HB3 -0.10 0.12 0.11 -0.04 2.02 2.11 1v53A1 PRO 77 HG2 -0.08 0.12 0.09 -0.04 2.03 2.11 1v53A1 PRO 77 HG3 -0.06 0.06 0.10 -0.04 2.03 2.09 1v53A1 PRO 77 HD2 -0.18 0.14 0.23 -0.04 3.68 3.84 1v53A1 PRO 77 HD3 -0.04 0.08 0.26 -0.04 3.65 3.91 1v53A1 LYS 78 H -0.64 0.11 -0.13 -0.55 8.42 7.21 1v53A1 LYS 78 HA -0.43 0.14 0.35 -0.75 4.32 3.63 1v53A1 LYS 78 HB2 -0.74 0.04 0.10 -0.04 1.87 1.22 1v53A1 LYS 78 HB3 -2.34 -0.09 -0.01 -0.04 1.79 -0.68 1v53A1 LYS 78 HG2 -1.07 0.02 -0.07 -0.04 1.46 0.30 1v53A1 LYS 78 HG3 -0.43 0.05 0.10 -0.04 1.46 1.13 1v53A1 LYS 78 HD2 -0.33 0.01 0.00 -0.04 1.69 1.34 1v53A1 LYS 78 HD3 -0.43 -0.06 -0.05 -0.04 1.68 1.09 1v53A1 LYS 78 HE2 0.19 0.01 -0.02 -0.04 2.99 3.13 1v53A1 LYS 78 HE3 -0.05 0.03 0.01 -0.04 2.99 2.94 1v53A1 TRP 79 H -0.20 0.16 -0.63 -0.55 7.97 6.75 1v53A1 TRP 79 HA -0.01 0.23 0.94 -0.75 4.62 5.03 1v53A1 TRP 79 HB2 -0.02 -0.08 0.03 -0.04 3.23 3.12 1v53A1 TRP 79 HB3 -0.01 0.11 0.17 -0.04 3.23 3.46 1v53A1 TRP 79 HD1 0.00 0.13 -0.07 -0.04 7.22 7.24 1v53A1 TRP 79 HE1 0.00 0.11 -0.08 -0.04 10.20 10.19 1v53A1 TRP 79 HE3 -0.02 0.04 -0.08 -0.04 7.59 7.50 1v53A1 TRP 79 HZ2 0.00 0.15 -0.16 -0.04 7.44 7.39 1v53A1 TRP 79 HZ3 -0.01 0.17 -0.27 -0.04 7.13 6.98 1v53A1 TRP 79 HH2 0.00 0.05 -0.03 -0.04 7.19 7.17 1v53A1 ASP 80 H -0.09 0.25 0.03 -0.55 8.40 8.04 1v53A1 ASP 80 HA -0.02 0.01 0.41 -0.75 4.63 4.29 1v53A1 ASP 80 HB2 -0.36 0.11 0.21 -0.04 2.71 2.62 1v53A1 ASP 80 HB3 -0.30 0.04 0.18 -0.04 2.70 2.58 1v53A1 HIS 81 H 0.03 -0.09 -0.81 -0.55 8.41 6.99 1v53A1 HIS 81 HA 0.03 0.25 1.09 -0.75 4.63 5.24 1v53A1 HIS 81 HB2 0.01 -0.02 -0.03 -0.04 3.26 3.18 1v53A1 HIS 81 HB3 0.01 0.00 -0.04 -0.04 3.20 3.12 1v53A1 HIS 81 HD2 -0.03 0.02 -0.07 -0.04 6.97 6.84 1v53A1 HIS 81 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 1v53A1 ASN 82 H 0.14 -0.04 0.02 -0.55 8.53 8.10 1v53A1 ASN 82 HA 0.09 0.04 0.33 -0.75 4.76 4.46 1v53A1 ASN 82 HB2 0.08 0.04 0.10 -0.04 2.88 3.06 1v53A1 ASN 82 HB3 0.12 -0.03 0.14 -0.04 2.79 2.98 1v53A1 ASN 82 HD21 0.12 -0.09 -0.07 -0.04 7.03 6.94 1v53A1 ASN 82 HD22 0.08 0.05 -0.68 -0.04 7.74 7.15 1v53A1 PRO 83 HA 0.04 0.06 0.44 -0.51 4.44 4.46 1v53A1 PRO 83 HB2 0.02 -0.12 0.07 -0.04 2.28 2.21 1v53A1 PRO 83 HB3 0.03 0.10 0.16 -0.04 2.02 2.27 1v53A1 PRO 83 HG2 0.03 -0.06 0.07 -0.04 2.03 2.04 1v53A1 PRO 83 HG3 0.03 0.11 0.09 -0.04 2.03 2.21 1v53A1 PRO 83 HD2 0.06 0.09 0.20 -0.04 3.68 3.99 1v53A1 PRO 83 HD3 0.04 0.15 0.21 -0.04 3.65 4.01 1v53A1 ALA 84 H 0.03 0.19 0.17 -0.55 8.40 8.24 1v53A1 ALA 84 HA 0.02 0.08 0.32 -0.75 4.34 4.01 1v53A1 ALA 84 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 1v53A1 SER 85 H 0.02 -0.09 -0.92 -0.55 8.46 6.92 1v53A1 SER 85 HA 0.00 0.07 0.41 -0.75 4.49 4.22 1v53A1 SER 85 HB2 0.01 -0.04 0.03 -0.04 3.95 3.91 1v53A1 SER 85 HB3 0.01 0.01 -0.01 -0.04 3.93 3.90 1v53A1 LEU 86 H 0.02 0.64 -0.18 -0.55 8.37 8.30 1v53A1 LEU 86 HA -0.01 0.17 0.89 -0.75 4.35 4.64 1v53A1 LEU 86 HB2 -0.00 -0.05 0.08 -0.04 1.64 1.63 1v53A1 LEU 86 HB3 0.01 0.03 -0.07 -0.04 1.64 1.57 1v53A1 ARG 87 H -0.00 0.27 -0.31 -0.55 8.46 7.87 1v53A1 ARG 87 HA 0.03 0.26 0.77 -0.75 4.34 4.65 1v53A1 ARG 87 HB2 0.01 0.10 0.06 -0.04 1.90 2.03 1v53A1 ARG 87 HB3 0.02 -0.22 -0.02 -0.04 1.80 1.53 1v53A1 ARG 87 HG2 0.08 0.20 -0.05 -0.04 1.67 1.86 1v53A1 ARG 87 HG3 0.04 0.13 -0.31 -0.04 1.67 1.49 1v53A1 ARG 87 HD2 0.03 -0.18 -0.02 -0.04 3.22 3.01 1v53A1 ARG 87 HD3 0.04 0.04 -0.07 -0.04 3.22 3.20 1v53A1 PRO 88 HA -0.20 0.00 0.34 -0.51 4.44 4.07 1v53A1 PRO 88 HB2 -0.04 0.10 0.09 -0.04 2.28 2.38 1v53A1 PRO 88 HB3 -0.24 -0.29 0.24 -0.04 2.02 1.69 1v53A1 PRO 88 HG2 0.08 -0.01 0.11 -0.04 2.03 2.17 1v53A1 PRO 88 HG3 -0.66 0.06 0.06 -0.04 2.03 1.46 1v53A1 PRO 88 HD2 0.07 0.15 0.14 -0.04 3.68 4.00 1v53A1 PRO 88 HD3 0.05 0.35 0.21 -0.04 3.65 4.21 1v53A1 GLU 89 H -0.02 0.14 -0.28 -0.55 8.60 7.90 1v53A1 GLU 89 HA -0.02 0.07 0.33 -0.75 4.29 3.92 1v53A1 GLU 89 HB2 -0.01 0.05 0.01 -0.04 2.09 2.10 1v53A1 GLU 89 HB3 -0.01 0.09 0.00 -0.04 1.99 2.02 1v53A1 GLU 89 HG2 0.00 0.10 0.01 -0.04 2.34 2.41 1v53A1 GLU 89 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 1v53A1 LYS 90 H -0.02 0.26 -0.16 -0.55 8.42 7.94 1v53A1 LYS 90 HA -0.01 0.04 0.41 -0.75 4.32 4.00 1v53A1 LYS 90 HB2 -0.01 0.06 0.13 -0.04 1.87 2.01 1v53A1 LYS 90 HB3 -0.02 0.08 0.07 -0.04 1.79 1.88 1v53A1 GLY 91 H -0.05 0.28 -0.32 -0.55 8.43 7.80 1v53A1 GLY 91 HA2 -0.03 0.06 0.23 -0.51 4.01 3.76 1v53A1 GLY 91 HA3 -0.05 -0.01 0.03 -0.51 4.01 3.47 1v53A1 LEU 92 H -0.03 0.35 -0.41 -0.55 8.37 7.73 1v53A1 LEU 92 HA -0.01 0.11 0.50 -0.75 4.35 4.19 1v53A1 LEU 92 HB2 -0.03 -0.09 0.01 -0.04 1.64 1.49 1v53A1 LEU 92 HB3 -0.01 0.14 0.12 -0.04 1.64 1.84 1v53A1 LEU 92 HG -0.01 0.03 -0.20 -0.04 1.64 1.42 1v53A1 LEU 92 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 1v53A1 LEU 92 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 1v53A1 LEU 93 H -0.00 0.40 0.04 -0.55 8.37 8.26 1v53A1 LEU 93 HA 0.03 0.06 0.37 -0.75 4.35 4.05 1v53A1 LEU 93 HB2 0.01 0.06 0.15 -0.04 1.64 1.81 1v53A1 LEU 93 HB3 0.04 0.01 0.02 -0.04 1.64 1.66 1v53A1 LEU 93 HG -0.01 0.10 -0.00 -0.04 1.64 1.69 1v53A1 LEU 93 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1v53A1 LEU 93 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 1v53A1 GLY 94 H 0.01 0.62 -0.19 -0.55 8.43 8.32 1v53A1 GLY 94 HA2 0.03 0.01 0.38 -0.51 4.01 3.92 1v53A1 GLY 94 HA3 0.01 0.07 0.23 -0.51 4.01 3.81 1v53A1 LEU 95 H 0.01 0.34 -0.38 -0.55 8.37 7.79 1v53A1 LEU 95 HA 0.02 0.00 0.30 -0.75 4.35 3.92 1v53A1 LEU 95 HB2 0.01 0.03 0.09 -0.04 1.64 1.73 1v53A1 LEU 95 HB3 0.01 0.11 0.10 -0.04 1.64 1.81 1v53A1 LEU 95 HG 0.03 0.02 -0.28 -0.04 1.64 1.38 1v53A1 LEU 95 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.84 1v53A1 LEU 95 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 1v53A1 ARG 96 H 0.02 0.45 -0.32 -0.55 8.46 8.06 1v53A1 ARG 96 HA 0.02 0.05 0.35 -0.75 4.34 4.00 1v53A1 ARG 96 HB2 0.01 -0.00 0.03 -0.04 1.90 1.89 1v53A1 ARG 96 HB3 0.04 0.11 0.15 -0.04 1.80 2.05 1v53A1 ARG 96 HG2 0.05 -0.01 -0.21 -0.04 1.67 1.46 1v53A1 ARG 96 HG3 0.01 -0.04 -0.04 -0.04 1.67 1.56 1v53A1 ARG 96 HD2 0.03 0.02 -0.13 -0.04 3.22 3.10 1v53A1 ARG 96 HD3 0.01 -0.01 -0.09 -0.04 3.22 3.09 1v53A1 LYS 97 H 0.04 0.50 -0.07 -0.55 8.42 8.34 1v53A1 LYS 97 HA 0.03 0.01 0.40 -0.75 4.32 4.01 1v53A1 LYS 97 HB2 0.04 0.05 0.18 -0.04 1.87 2.09 1v53A1 LYS 97 HB3 0.04 -0.05 0.01 -0.04 1.79 1.75 1v53A1 LYS 97 HG2 0.08 -0.04 0.02 -0.04 1.46 1.48 1v53A1 LYS 97 HG3 0.08 0.30 0.10 -0.04 1.46 1.90 1v53A1 GLU 98 H 0.03 0.75 0.02 -0.55 8.60 8.85 1v53A1 GLU 98 HA 0.01 -0.04 0.31 -0.75 4.29 3.83 1v53A1 GLU 98 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 1v53A1 GLU 98 HB3 0.02 0.07 -0.00 -0.04 1.99 2.04 1v53A1 GLU 98 HG2 0.01 -0.08 -0.05 -0.04 2.34 2.18 1v53A1 GLU 98 HG3 0.01 0.06 -0.07 -0.04 2.34 2.29 1v53A1 MET 99 H 0.04 0.27 -0.87 -0.55 8.47 7.36 1v53A1 MET 99 HA 0.03 0.13 0.76 -0.75 4.52 4.69 1v53A1 MET 99 HB2 0.10 0.03 -0.02 -0.04 2.15 2.22 1v53A1 MET 99 HB3 0.30 -0.06 -0.02 -0.04 2.03 2.21 1v53A1 MET 99 HG2 0.08 0.46 -0.01 -0.04 2.63 3.12 1v53A1 MET 99 HG3 0.21 -0.10 -0.12 -0.04 2.56 2.50 1v53A1 MET 99 HE3 0.06 -0.01 -0.19 -0.04 2.10 1.92 1v53A1 GLY 100 H 0.04 0.59 -0.08 -0.55 8.43 8.43 1v53A1 GLY 100 HA2 0.05 -0.04 0.32 -0.51 4.01 3.83 1v53A1 GLY 100 HA3 0.06 -0.05 0.34 -0.51 4.01 3.85 1v53A1 LEU 101 H 0.01 0.44 -0.09 -0.55 8.37 8.19 1v53A1 LEU 101 HA -0.22 0.12 0.44 -0.75 4.35 3.93 1v53A1 LEU 101 HB2 -0.05 -0.07 0.02 -0.04 1.64 1.49 1v53A1 LEU 101 HB3 -0.15 -0.01 -0.21 -0.04 1.64 1.23 1v53A1 LEU 101 HG 0.02 0.04 -0.19 -0.04 1.64 1.47 1v53A1 LEU 101 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.68 1v53A1 LEU 101 HD23 -0.04 0.03 -0.32 -0.04 0.89 0.52 1v53A1 PHE 102 H -0.77 0.40 0.39 -0.55 8.34 7.81 1v53A1 PHE 102 HA -0.00 0.12 0.99 -0.75 4.62 4.98 1v53A1 PHE 102 HB2 0.01 -0.23 0.14 -0.04 3.15 3.02 1v53A1 PHE 102 HB3 -0.01 0.05 -0.04 -0.04 3.06 3.01 1v53A1 PHE 102 HD2 -0.00 0.02 -0.15 -0.04 7.28 7.10 1v53A1 PHE 102 HE2 -0.01 -0.00 -0.06 -0.04 7.38 7.27 1v53A1 PHE 102 HZ -0.01 0.09 -0.26 -0.04 7.32 7.10 1v53A1 ALA 103 H -0.41 0.61 0.30 -0.55 8.40 8.35 1v53A1 ALA 103 HA 0.12 0.27 1.06 -0.75 4.34 5.04 1v53A1 ALA 103 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.32 1v53A1 ASN 104 H 0.04 0.33 0.28 -0.55 8.53 8.64 1v53A1 ASN 104 HA -0.04 0.37 1.13 -0.75 4.76 5.46 1v53A1 ASN 104 HB2 0.02 0.00 -0.08 -0.04 2.88 2.78 1v53A1 ASN 104 HB3 0.04 -0.11 0.16 -0.04 2.79 2.84 1v53A1 ASN 104 HD21 0.02 0.03 -0.16 -0.04 7.03 6.88 1v53A1 ASN 104 HD22 0.03 -0.11 -0.10 -0.04 7.74 7.52 1v53A1 LEU 105 H -0.04 0.76 0.29 -0.55 8.37 8.84 1v53A1 LEU 105 HA 0.00 0.21 0.96 -0.75 4.35 4.77 1v53A1 LEU 105 HB2 0.03 -0.03 0.12 -0.04 1.64 1.72 1v53A1 LEU 105 HB3 0.09 0.04 -0.06 -0.04 1.64 1.66 1v53A1 LEU 105 HG -0.07 0.01 -0.13 -0.04 1.64 1.41 1v53A1 LEU 105 HD13 -0.10 -0.03 -0.33 -0.04 0.93 0.43 1v53A1 LEU 105 HD23 -0.39 0.02 -0.11 -0.04 0.89 0.36 1v53A1 ARG 106 H 0.02 0.49 0.20 -0.55 8.46 8.62 1v53A1 ARG 106 HA 0.04 0.33 0.97 -0.75 4.34 4.92 1v53A1 ARG 106 HB2 0.01 -0.06 0.21 -0.04 1.90 2.03 1v53A1 ARG 106 HB3 0.02 0.03 0.11 -0.04 1.80 1.92 1v53A1 ARG 106 HG2 0.02 -0.07 -0.53 -0.04 1.67 1.05 1v53A1 ARG 106 HG3 0.02 -0.07 -0.10 -0.04 1.67 1.48 1v53A1 ARG 106 HD2 0.02 0.25 0.08 -0.04 3.22 3.53 1v53A1 ARG 106 HD3 0.01 -0.05 -0.10 -0.04 3.22 3.03 1v53A1 PRO 107 HA 0.04 0.11 0.70 -0.51 4.44 4.78 1v53A1 PRO 107 HB2 0.06 0.04 -0.05 -0.04 2.28 2.29 1v53A1 PRO 107 HB3 0.09 -0.00 0.04 -0.04 2.02 2.12 1v53A1 PRO 107 HG2 0.07 0.04 0.03 -0.04 2.03 2.12 1v53A1 PRO 107 HG3 0.10 0.01 -0.05 -0.04 2.03 2.05 1v53A1 PRO 107 HD2 0.07 0.30 0.02 -0.04 3.68 4.04 1v53A1 PRO 107 HD3 0.11 -0.00 -0.25 -0.04 3.65 3.46 1v53A1 VAL 108 H 0.03 0.76 0.20 -0.55 8.24 8.67 1v53A1 VAL 108 HA 0.04 0.13 0.82 -0.75 4.13 4.37 1v53A1 VAL 108 HB 0.02 -0.08 0.05 -0.04 2.12 2.06 1v53A1 VAL 108 HG13 0.03 0.00 -0.20 -0.04 0.97 0.76 1v53A1 VAL 108 HG23 0.02 0.03 -0.31 -0.04 0.95 0.65 1v53A1 LYS 109 H -0.00 0.20 0.05 -0.55 8.42 8.11 1v53A1 LYS 109 HA -0.06 0.27 0.77 -0.75 4.32 4.55 1v53A1 LYS 109 HB2 -0.14 0.19 0.21 -0.04 1.87 2.08 1v53A1 LYS 109 HB3 -0.07 -0.07 -0.10 -0.04 1.79 1.51 1v53A1 LYS 109 HG2 -0.14 -0.09 -0.06 -0.04 1.46 1.12 1v53A1 LYS 109 HG3 -0.64 0.04 -0.34 -0.04 1.46 0.48 1v53A1 LYS 109 HD2 -0.21 -0.06 -0.07 -0.04 1.69 1.31 1v53A1 LYS 109 HD3 -0.22 0.09 -0.03 -0.04 1.68 1.48 1v53A1 LYS 109 HE2 -0.05 0.04 -0.04 -0.04 2.99 2.90 1v53A1 LYS 109 HE3 -0.03 -0.06 -0.08 -0.04 2.99 2.79 1v53A1 ALA 110 H -0.12 0.61 0.17 -0.55 8.40 8.51 1v53A1 ALA 110 HA -0.04 0.04 0.55 -0.75 4.34 4.13 1v53A1 ALA 110 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.32 1v53A1 TYR 111 H 0.10 0.25 0.08 -0.55 8.29 8.17 1v53A1 TYR 111 HA 0.01 0.18 0.84 -0.75 4.56 4.84 1v53A1 TYR 111 HB2 0.01 -0.00 0.07 -0.04 3.06 3.10 1v53A1 TYR 111 HB3 0.01 -0.05 -0.01 -0.04 2.98 2.89 1v53A1 TYR 111 HD2 0.02 -0.03 -0.04 -0.04 7.15 7.06 1v53A1 TYR 111 HE2 0.02 0.00 -0.08 -0.04 6.85 6.75 1v53A1 ALA 112 H 0.08 0.26 0.09 -0.55 8.40 8.29 1v53A1 ALA 112 HA 0.04 0.07 0.38 -0.75 4.34 4.08 1v53A1 ALA 112 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 1v53A1 THR 113 H 0.07 0.14 -0.22 -0.55 8.28 7.73 1v53A1 THR 113 HA 0.02 0.12 0.61 -0.75 4.39 4.39 1v53A1 THR 113 HB -0.00 -0.20 0.25 -0.04 4.32 4.33 1v53A1 THR 113 HG23 0.01 0.05 0.07 -0.04 1.22 1.30 1v53A1 LEU 114 H 0.09 0.70 -0.27 -0.55 8.37 8.34 1v53A1 LEU 114 HA 0.03 0.20 0.89 -0.75 4.35 4.72 1v53A1 LEU 114 HB2 0.14 0.02 0.07 -0.04 1.64 1.83 1v53A1 LEU 114 HB3 0.08 0.14 0.00 -0.04 1.64 1.82 1v53A1 LEU 114 HG 0.01 -0.09 -0.23 -0.04 1.64 1.29 1v53A1 LEU 114 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.79 1v53A1 LEU 114 HD23 0.01 0.08 -0.10 -0.04 0.89 0.85 1v53A1 LEU 115 H 0.04 0.30 -0.11 -0.55 8.37 8.06 1v53A1 LEU 115 HA 0.03 0.09 0.32 -0.75 4.35 4.04 1v53A1 LEU 115 HB2 0.02 0.03 0.16 -0.04 1.64 1.81 1v53A1 LEU 115 HB3 0.02 -0.06 0.01 -0.04 1.64 1.56 1v53A1 LEU 115 HG 0.03 0.07 0.06 -0.04 1.64 1.76 1v53A1 LEU 115 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 1v53A1 LEU 115 HD23 0.02 0.00 -0.12 -0.04 0.89 0.75 1v53A1 ASN 116 H 0.02 0.12 -0.17 -0.55 8.53 7.95 1v53A1 ASN 116 HA 0.01 0.01 0.33 -0.75 4.76 4.35 1v53A1 ASN 116 HB2 0.01 0.06 -0.00 -0.04 2.88 2.90 1v53A1 ASN 116 HB3 0.01 -0.00 0.00 -0.04 2.79 2.75 1v53A1 ASN 116 HD21 0.00 -0.02 0.03 -0.04 7.03 6.99 1v53A1 ASN 116 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 1v53A1 ALA 117 H 0.02 0.12 -0.44 -0.55 8.40 7.54 1v53A1 ALA 117 HA 0.01 -0.01 0.43 -0.75 4.34 4.01 1v53A1 ALA 117 HB3 0.02 0.06 0.17 -0.04 1.41 1.61 1v53A1 SER 118 H 0.02 0.33 -0.32 -0.55 8.46 7.94 1v53A1 SER 118 HA 0.02 -0.07 0.29 -0.75 4.49 3.98 1v53A1 SER 118 HB2 0.03 -0.05 -0.18 -0.04 3.95 3.70 1v53A1 SER 118 HB3 0.02 0.22 0.09 -0.04 3.93 4.22 1v53A1 PRO 119 HA 0.01 0.10 0.53 -0.51 4.44 4.58 1v53A1 PRO 119 HB2 0.01 -0.04 -0.01 -0.04 2.28 2.20 1v53A1 PRO 119 HB3 0.01 -0.05 0.12 -0.04 2.02 2.06 1v53A1 PRO 119 HG2 0.02 -0.01 0.06 -0.04 2.03 2.05 1v53A1 PRO 119 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 1v53A1 PRO 119 HD2 0.02 0.08 0.26 -0.04 3.68 4.00 1v53A1 PRO 119 HD3 0.02 0.06 0.26 -0.04 3.65 3.95 1v53A1 LEU 120 H 0.02 0.16 -0.17 -0.55 8.37 7.83 1v53A1 LEU 120 HA 0.01 0.07 0.70 -0.75 4.35 4.37 1v53A1 LEU 120 HB2 0.02 0.06 -0.01 -0.04 1.64 1.67 1v53A1 LEU 120 HB3 0.01 -0.06 0.05 -0.04 1.64 1.60 1v53A1 LEU 120 HG 0.02 0.01 0.07 -0.04 1.64 1.70 1v53A1 LEU 120 HD13 0.02 0.03 0.01 -0.04 0.93 0.96 1v53A1 LEU 120 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.79 1v53A1 LYS 121 H 0.01 0.08 0.14 -0.55 8.42 8.10 1v53A1 LYS 121 HA 0.01 0.15 0.45 -0.75 4.32 4.17 1v53A1 LYS 121 HB2 0.00 -0.05 0.13 -0.04 1.87 1.92 1v53A1 LYS 121 HB3 0.00 -0.07 0.10 -0.04 1.79 1.78 1v53A1 LYS 121 HG2 0.00 0.08 0.04 -0.04 1.46 1.55 1v53A1 LYS 121 HG3 0.01 0.04 0.10 -0.04 1.46 1.57 1v53A1 LYS 121 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 1v53A1 LYS 121 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 1v53A1 LYS 121 HE2 0.00 0.04 0.02 -0.04 2.99 3.01 1v53A1 LYS 121 HE3 0.00 0.02 0.03 -0.04 2.99 3.01 1v53A1 ARG 122 H 0.01 0.18 0.15 -0.55 8.46 8.24 1v53A1 ARG 122 HA 0.01 0.14 0.34 -0.75 4.34 4.08 1v53A1 ARG 122 HB2 0.01 0.07 0.14 -0.04 1.90 2.07 1v53A1 ARG 122 HB3 0.00 -0.08 0.10 -0.04 1.80 1.79 1v53A1 ARG 122 HG2 0.01 -0.01 -0.10 -0.04 1.67 1.52 1v53A1 ARG 122 HG3 0.01 0.03 0.03 -0.04 1.67 1.70 1v53A1 ARG 122 HD2 0.00 -0.01 0.01 -0.04 3.22 3.19 1v53A1 ARG 122 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1v53A1 GLU 123 H 0.00 0.05 -0.20 -0.55 8.60 7.91 1v53A1 GLU 123 HA 0.00 0.07 0.34 -0.75 4.29 3.94 1v53A1 GLU 123 HB2 0.00 0.03 -0.03 -0.04 2.09 2.05 1v53A1 GLU 123 HB3 -0.00 0.04 0.03 -0.04 1.99 2.02 1v53A1 GLU 123 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 1v53A1 GLU 123 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 1v53A1 ARG 124 H 0.00 0.16 -0.25 -0.55 8.46 7.82 1v53A1 ARG 124 HA 0.00 0.06 0.42 -0.75 4.34 4.07 1v53A1 ARG 124 HB2 0.01 0.10 0.05 -0.04 1.90 2.02 1v53A1 ARG 124 HB3 0.01 0.12 0.01 -0.04 1.80 1.90 1v53A1 ARG 124 HG2 0.00 -0.17 0.06 -0.04 1.67 1.52 1v53A1 ARG 124 HG3 0.01 -0.07 0.09 -0.04 1.67 1.66 1v53A1 ARG 124 HD2 0.01 0.21 0.11 -0.04 3.22 3.50 1v53A1 ARG 124 HD3 0.00 -0.03 0.04 -0.04 3.22 3.19 1v53A1 VAL 125 H 0.01 0.34 -0.22 -0.55 8.24 7.81 1v53A1 VAL 125 HA 0.01 0.17 0.88 -0.75 4.13 4.44 1v53A1 VAL 125 HB 0.02 0.00 -0.10 -0.04 2.12 2.00 1v53A1 VAL 125 HG13 0.01 0.05 -0.16 -0.04 0.97 0.83 1v53A1 VAL 125 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 1v53A1 GLU 126 H 0.00 0.50 -0.01 -0.55 8.60 8.55 1v53A1 GLU 126 HA 0.00 -0.01 0.21 -0.75 4.29 3.74 1v53A1 GLU 126 HB2 0.00 -0.07 0.07 -0.04 2.09 2.05 1v53A1 GLU 126 HB3 0.00 0.18 0.11 -0.04 1.99 2.25 1v53A1 GLU 126 HG2 -0.00 0.05 -0.05 -0.04 2.34 2.30 1v53A1 GLU 126 HG3 -0.00 -0.01 -0.26 -0.04 2.34 2.03 1v53A1 ASN 127 H -0.01 0.09 -0.49 -0.55 8.53 7.58 1v53A1 ASN 127 HA -0.02 0.28 1.07 -0.75 4.76 5.33 1v53A1 ASN 127 HB2 -0.01 -0.02 -0.02 -0.04 2.88 2.79 1v53A1 ASN 127 HB3 -0.01 0.03 0.13 -0.04 2.79 2.90 1v53A1 ASN 127 HD21 -0.01 -0.04 -0.09 -0.04 7.03 6.86 1v53A1 ASN 127 HD22 -0.01 0.02 -0.07 -0.04 7.74 7.63 1v53A1 VAL 128 H -0.01 0.46 -0.07 -0.55 8.24 8.07 1v53A1 VAL 128 HA 0.02 0.06 0.33 -0.75 4.13 3.78 1v53A1 VAL 128 HB -0.00 -0.05 0.06 -0.04 2.12 2.09 1v53A1 VAL 128 HG13 0.03 0.04 -0.13 -0.04 0.97 0.86 1v53A1 VAL 128 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.87 1v53A1 ASP 129 H 0.02 0.23 0.10 -0.55 8.40 8.22 1v53A1 ASP 129 HA -0.02 0.02 0.60 -0.75 4.63 4.47 1v53A1 ASP 129 HB2 -0.03 0.08 -0.09 -0.04 2.71 2.63 1v53A1 ASP 129 HB3 -0.00 0.04 0.20 -0.04 2.70 2.90 1v53A1 LEU 130 H 0.02 0.47 0.20 -0.55 8.37 8.52 1v53A1 LEU 130 HA 0.05 0.45 1.00 -0.75 4.35 5.09 1v53A1 LEU 130 HB2 0.04 -0.16 -0.06 -0.04 1.64 1.42 1v53A1 LEU 130 HB3 0.12 0.15 -0.19 -0.04 1.64 1.68 1v53A1 LEU 130 HG 0.04 0.13 0.09 -0.04 1.64 1.86 1v53A1 LEU 130 HD13 -0.01 -0.05 -0.28 -0.04 0.93 0.54 1v53A1 LEU 130 HD23 0.07 0.02 -0.02 -0.04 0.89 0.93 1v53A1 VAL 131 H 0.02 0.36 0.21 -0.55 8.24 8.27 1v53A1 VAL 131 HA 0.02 0.10 0.60 -0.75 4.13 4.10 1v53A1 VAL 131 HB 0.01 -0.04 0.07 -0.04 2.12 2.12 1v53A1 VAL 131 HG13 0.03 -0.01 -0.24 -0.04 0.97 0.72 1v53A1 VAL 131 HG23 0.06 0.03 -0.28 -0.04 0.95 0.73 1v53A1 ILE 132 H -0.00 0.39 0.00 -0.55 8.25 8.08 1v53A1 ILE 132 HA -0.04 0.17 1.03 -0.75 4.18 4.58 1v53A1 ILE 132 HB -0.02 0.08 0.13 -0.04 1.89 2.04 1v53A1 ILE 132 HG12 -0.13 -0.05 -0.09 -0.04 1.49 1.19 1v53A1 ILE 132 HG13 -0.08 0.00 -0.21 -0.04 1.21 0.89 1v53A1 ILE 132 HG23 -0.02 -0.03 -0.27 -0.04 0.93 0.57 1v53A1 ILE 132 HD13 -0.08 -0.01 -0.19 -0.04 0.88 0.56 1v53A1 VAL 133 H -0.00 0.77 0.36 -0.55 8.24 8.82 1v53A1 VAL 133 HA 0.01 0.29 0.89 -0.75 4.13 4.57 1v53A1 VAL 133 HB 0.03 -0.10 0.28 -0.04 2.12 2.28 1v53A1 VAL 133 HG13 0.04 -0.02 -0.16 -0.04 0.97 0.80 1v53A1 VAL 133 HG23 -0.04 0.03 -0.10 -0.04 0.95 0.80 1v53A1 ARG 134 H 0.05 0.63 0.33 -0.55 8.46 8.92 1v53A1 ARG 134 HA 0.09 0.16 1.05 -0.75 4.34 4.88 1v53A1 ARG 134 HB2 0.05 0.02 -0.13 -0.04 1.90 1.80 1v53A1 ARG 134 HB3 0.06 0.06 0.07 -0.04 1.80 1.94 1v53A1 ARG 134 HG2 0.10 0.17 -0.33 -0.04 1.67 1.58 1v53A1 ARG 134 HG3 0.07 -0.18 -0.03 -0.04 1.67 1.49 1v53A1 ARG 134 HD2 0.07 0.03 -0.46 -0.04 3.22 2.83 1v53A1 ARG 134 HD3 0.08 0.03 -0.17 -0.04 3.22 3.12 1v53A1 GLU 135 H 0.15 0.30 0.13 -0.55 8.60 8.64 1v53A1 GLU 135 HA 0.22 0.20 0.63 -0.75 4.29 4.58 1v53A1 GLU 135 HB2 0.34 0.13 0.16 -0.04 2.09 2.68 1v53A1 GLU 135 HB3 0.30 -0.27 0.14 -0.04 1.99 2.11 1v53A1 GLU 135 HG2 0.22 0.14 0.04 -0.04 2.34 2.71 1v53A1 GLU 135 HG3 0.37 -0.08 -0.04 -0.04 2.34 2.54 1v53A1 LEU 136 H 0.18 0.65 0.42 -0.55 8.37 9.08 1v53A1 LEU 136 HA 0.18 0.16 0.90 -0.75 4.35 4.84 1v53A1 LEU 136 HB2 0.11 0.02 0.11 -0.04 1.64 1.83 1v53A1 LEU 136 HB3 0.12 -0.01 -0.05 -0.04 1.64 1.66 1v53A1 LEU 136 HG 0.09 0.14 -0.31 -0.04 1.64 1.52 1v53A1 LEU 136 HD13 0.02 -0.01 -0.41 -0.04 0.93 0.49 1v53A1 LEU 136 HD23 0.10 -0.01 -0.18 -0.04 0.89 0.76 1v53A1 THR 137 H 0.06 0.03 0.18 -0.55 8.28 8.00 1v53A1 THR 137 HA -0.58 0.22 0.53 -0.75 4.39 3.80 1v53A1 THR 137 HB -0.25 0.03 0.05 -0.04 4.32 4.12 1v53A1 THR 137 HG23 0.04 0.02 0.03 -0.04 1.22 1.27 1v53A1 GLY 138 H -0.04 -0.04 -0.11 -0.55 8.43 7.69 1v53A1 GLY 138 HA2 -0.36 0.32 0.96 -0.51 4.01 4.41 1v53A1 GLY 138 HA3 -0.72 -0.09 0.42 -0.51 4.01 3.11 1v53A1 GLY 139 H -0.94 0.68 0.36 -0.55 8.43 7.99 1v53A1 GLY 139 HA2 -0.30 -0.04 0.40 -0.51 4.01 3.55 1v53A1 GLY 139 HA3 -0.22 0.08 0.82 -0.51 4.01 4.19 1v53A1 LEU 140 H -0.25 0.04 0.22 -0.55 8.37 7.84 1v53A1 LEU 140 HA -0.07 0.35 0.46 -0.75 4.35 4.34 1v53A1 LEU 140 HB2 -0.29 -0.10 0.14 -0.04 1.64 1.34 1v53A1 LEU 140 HB3 -0.04 0.14 -0.07 -0.04 1.64 1.63 1v53A1 LEU 140 HG -0.11 -0.15 -0.01 -0.04 1.64 1.33 1v53A1 LEU 140 HD13 -0.08 0.01 -0.02 -0.04 0.93 0.80 1v53A1 LEU 140 HD23 -0.03 0.05 -0.29 -0.04 0.89 0.58 1v53A1 TYR 141 H -0.27 -0.01 -0.20 -0.55 8.29 7.27 1v53A1 TYR 141 HA -0.14 0.12 0.40 -0.75 4.56 4.18 1v53A1 TYR 141 HB2 -0.10 0.09 -0.05 -0.04 3.06 2.96 1v53A1 TYR 141 HB3 -0.35 0.07 0.04 -0.04 2.98 2.70 1v53A1 TYR 141 HD2 -0.03 0.10 -0.10 -0.04 7.15 7.08 1v53A1 TYR 141 HE2 -0.01 0.05 -0.06 -0.04 6.85 6.79 1v53A1 PHE 142 H 0.16 0.07 -0.45 -0.55 8.34 7.56 1v53A1 PHE 142 HA 0.01 0.21 0.87 -0.75 4.62 4.95 1v53A1 PHE 142 HB2 -0.08 -0.09 -0.02 -0.04 3.15 2.92 1v53A1 PHE 142 HB3 -0.04 -0.04 0.05 -0.04 3.06 2.99 1v53A1 PHE 142 HD2 -0.00 -0.08 -0.17 -0.04 7.28 6.98 1v53A1 PHE 142 HE2 0.05 0.07 -0.00 -0.04 7.38 7.46 1v53A1 PHE 142 HZ 0.04 -0.03 -0.03 -0.04 7.32 7.26 1v53A1 GLY 143 H 0.04 0.15 0.11 -0.55 8.43 8.18 1v53A1 GLY 143 HA2 0.01 -0.14 0.39 -0.51 4.01 3.76 1v53A1 GLY 143 HA3 -0.01 0.35 0.45 -0.51 4.01 4.29 1v53A1 ARG 144 H 0.01 0.11 0.25 -0.55 8.46 8.27 1v53A1 ARG 144 HA 0.01 0.21 0.64 -0.75 4.34 4.44 1v53A1 ARG 144 HB2 0.01 -0.05 0.06 -0.04 1.90 1.88 1v53A1 ARG 144 HB3 0.01 -0.07 0.03 -0.04 1.80 1.73 1v53A1 ARG 144 HG2 0.03 0.22 -0.10 -0.04 1.67 1.78 1v53A1 ARG 144 HG3 0.02 -0.06 -0.03 -0.04 1.67 1.57 1v53A1 ARG 144 HD2 0.01 -0.02 -0.13 -0.04 3.22 3.03 1v53A1 ARG 144 HD3 0.01 0.11 -0.23 -0.04 3.22 3.07 1v53A1 PRO 145 HA 0.00 0.09 0.28 -0.51 4.44 4.31 1v53A1 PRO 145 HB2 0.00 -0.00 -0.02 -0.04 2.28 2.22 1v53A1 PRO 145 HB3 0.00 0.04 0.06 -0.04 2.02 2.09 1v53A1 PRO 145 HG2 0.00 0.00 -0.20 -0.04 2.03 1.79 1v53A1 PRO 145 HG3 0.00 0.04 -0.02 -0.04 2.03 2.01 1v53A1 PRO 145 HD2 0.00 0.09 0.18 -0.04 3.68 3.91 1v53A1 PRO 145 HD3 0.00 0.08 0.23 -0.04 3.65 3.92 1v53A1 SER 146 H 0.00 0.11 -0.10 -0.55 8.46 7.93 1v53A1 SER 146 HA 0.00 0.36 0.54 -0.75 4.49 4.65 1v53A1 SER 146 HB2 0.00 0.36 0.19 -0.04 3.95 4.46 1v53A1 SER 146 HB3 -0.00 -0.07 0.10 -0.04 3.93 3.92 1v53A1 GLU 147 H 0.00 0.32 0.30 -0.55 8.60 8.68 1v53A1 GLU 147 HA -0.00 0.09 0.52 -0.75 4.29 4.14 1v53A1 GLU 147 HB2 -0.00 -0.04 0.25 -0.04 2.09 2.25 1v53A1 GLU 147 HB3 0.00 0.02 -0.23 -0.04 1.99 1.73 1v53A1 GLU 147 HG2 0.00 0.29 -0.33 -0.04 2.34 2.25 1v53A1 GLU 147 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 1v53A1 ARG 148 H 0.00 0.08 0.21 -0.55 8.46 8.20 1v53A1 ARG 148 HA 0.00 0.24 0.81 -0.75 4.34 4.63 1v53A1 ARG 148 HB2 0.00 -0.10 0.05 -0.04 1.90 1.82 1v53A1 ARG 148 HB3 0.00 0.19 0.22 -0.04 1.80 2.17 1v53A1 ARG 148 HG2 -0.00 -0.08 0.12 -0.04 1.67 1.67 1v53A1 ARG 148 HG3 0.00 0.03 0.07 -0.04 1.67 1.73 1v53A1 ARG 148 HD2 0.00 0.13 0.01 -0.04 3.22 3.32 1v53A1 ARG 148 HD3 0.00 -0.10 -0.10 -0.04 3.22 2.98 1v53A1 ARG 149 H 0.00 0.44 0.20 -0.55 8.46 8.55 1v53A1 ARG 149 HA 0.00 0.03 0.73 -0.75 4.34 4.34 1v53A1 ARG 149 HB2 0.00 -0.03 -0.08 -0.04 1.90 1.75 1v53A1 ARG 149 HB3 0.00 0.05 -0.05 -0.04 1.80 1.76 1v53A1 ARG 149 HG2 0.00 0.00 -0.05 -0.04 1.67 1.59 1v53A1 ARG 149 HG3 0.00 0.06 -0.81 -0.04 1.67 0.89 1v53A1 ARG 149 HD2 0.00 -0.02 -0.22 -0.04 3.22 2.94 1v53A1 ARG 149 HD3 0.00 0.00 -0.11 -0.04 3.22 3.07 1v53A1 GLY 150 H 0.00 0.14 0.10 -0.55 8.43 8.13 1v53A1 GLY 150 HA2 0.00 -0.67 0.21 -0.51 4.01 3.05 1v53A1 GLY 150 HA3 0.00 0.09 0.37 -0.51 4.01 3.97 1v53A1 PRO 151 HA 0.00 -0.04 0.45 -0.51 4.44 4.34 1v53A1 PRO 151 HB2 0.00 0.06 0.02 -0.04 2.28 2.32 1v53A1 PRO 151 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 1v53A1 PRO 151 HG2 0.00 0.04 0.16 -0.04 2.03 2.18 1v53A1 PRO 151 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 1v53A1 PRO 151 HD2 0.00 0.17 0.37 -0.04 3.68 4.19 1v53A1 PRO 151 HD3 0.00 0.09 0.17 -0.04 3.65 3.86 1v53A1 GLY 152 H 0.00 0.15 0.17 -0.55 8.43 8.20 1v53A1 GLY 152 HA2 0.00 0.05 0.32 -0.51 4.01 3.87 1v53A1 GLY 152 HA3 0.00 0.16 0.43 -0.51 4.01 4.10 1v53A1 GLU 153 H 0.00 -0.15 -0.42 -0.55 8.60 7.49 1v53A1 GLU 153 HA 0.00 -0.05 -0.40 -0.75 4.29 3.08 1v53A1 GLU 153 HB2 0.00 0.21 -0.05 -0.04 2.09 2.21 1v53A1 GLU 153 HB3 0.00 -0.04 0.12 -0.04 1.99 2.03 1v53A1 GLU 153 HG2 0.00 -0.06 -0.14 -0.04 2.34 2.09 1v53A1 GLU 153 HG3 0.00 -0.07 -0.29 -0.04 2.34 1.94 1v53A1 ASN 154 H 0.00 0.24 -0.47 -0.55 8.53 7.76 1v53A1 ASN 154 HA 0.00 0.13 0.59 -0.75 4.76 4.73 1v53A1 ASN 154 HB2 0.00 0.04 0.04 -0.04 2.88 2.92 1v53A1 ASN 154 HB3 0.00 -0.05 0.17 -0.04 2.79 2.86 1v53A1 ASN 154 HD21 0.00 -0.05 -0.01 -0.04 7.03 6.93 1v53A1 ASN 154 HD22 0.00 -0.01 -0.05 -0.04 7.74 7.65 1v53A1 GLU 155 H 0.00 0.11 -0.59 -0.55 8.60 7.58 1v53A1 GLU 155 HA 0.00 0.13 0.77 -0.75 4.29 4.44 1v53A1 GLU 155 HB2 0.00 0.10 0.04 -0.04 2.09 2.20 1v53A1 GLU 155 HB3 0.00 -0.02 0.01 -0.04 1.99 1.94 1v53A1 GLU 155 HG2 0.00 0.04 -0.04 -0.04 2.34 2.30 1v53A1 GLU 155 HG3 0.00 -0.05 -0.41 -0.04 2.34 1.84 1v53A1 VAL 156 H 0.00 0.25 0.18 -0.55 8.24 8.13 1v53A1 VAL 156 HA 0.00 0.27 0.90 -0.75 4.13 4.55 1v53A1 VAL 156 HB 0.00 0.04 -0.20 -0.04 2.12 1.93 1v53A1 VAL 156 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.82 1v53A1 VAL 156 HG23 0.00 -0.00 -0.13 -0.04 0.95 0.78 1v53A1 VAL 157 H 0.00 0.43 0.24 -0.55 8.24 8.37 1v53A1 VAL 157 HA 0.00 0.14 0.71 -0.75 4.13 4.23 1v53A1 VAL 157 HB 0.00 0.03 -0.03 -0.04 2.12 2.08 1v53A1 VAL 157 HG13 0.00 -0.00 -0.29 -0.04 0.97 0.65 1v53A1 VAL 157 HG23 0.00 0.02 -0.21 -0.04 0.95 0.72 1v53A1 ASP 158 H 0.00 0.32 0.20 -0.55 8.40 8.38 1v53A1 ASP 158 HA 0.00 0.24 0.79 -0.75 4.63 4.90 1v53A1 ASP 158 HB2 0.01 -0.09 0.03 -0.04 2.71 2.62 1v53A1 ASP 158 HB3 0.00 0.02 0.01 -0.04 2.70 2.69 1v53A1 THR 159 H -0.00 0.52 0.12 -0.55 8.28 8.37 1v53A1 THR 159 HA -0.01 0.15 1.09 -0.75 4.39 4.86 1v53A1 THR 159 HB -0.00 -0.03 -0.44 -0.04 4.32 3.81 1v53A1 THR 159 HG23 -0.00 -0.01 -0.31 -0.04 1.22 0.86 1v53A1 LEU 160 H -0.01 0.21 0.11 -0.55 8.37 8.13 1v53A1 LEU 160 HA -0.07 -0.01 0.45 -0.75 4.35 3.97 1v53A1 LEU 160 HB2 -0.04 0.06 0.09 -0.04 1.64 1.70 1v53A1 LEU 160 HB3 -0.00 0.02 0.21 -0.04 1.64 1.82 1v53A1 LEU 160 HG -0.01 -0.08 0.00 -0.04 1.64 1.51 1v53A1 LEU 160 HD13 0.13 -0.03 -0.22 -0.04 0.93 0.77 1v53A1 LEU 160 HD23 -0.15 -0.03 0.05 -0.04 0.89 0.72 1v53A1 ALA 161 H -0.12 0.29 0.06 -0.55 8.40 8.07 1v53A1 ALA 161 HA 0.00 0.20 1.01 -0.75 4.34 4.80 1v53A1 ALA 161 HB3 -0.04 0.06 -0.03 -0.04 1.41 1.35 1v53A1 TYR 162 H 0.09 0.36 0.21 -0.55 8.29 8.39 1v53A1 TYR 162 HA -0.00 0.10 0.73 -0.75 4.56 4.64 1v53A1 TYR 162 HB2 0.04 -0.04 -0.10 -0.04 3.06 2.91 1v53A1 TYR 162 HB3 0.04 0.08 -0.05 -0.04 2.98 3.02 1v53A1 TYR 162 HD2 0.01 -0.04 -0.05 -0.04 7.15 7.03 1v53A1 TYR 162 HE2 -0.02 -0.04 -0.02 -0.04 6.85 6.73 1v53A1 THR 163 H 0.18 0.12 0.21 -0.55 8.28 8.25 1v53A1 THR 163 HA 0.04 0.31 0.96 -0.75 4.39 4.94 1v53A1 THR 163 HB 0.00 0.08 0.16 -0.04 4.32 4.52 1v53A1 THR 163 HG23 -0.00 0.06 -0.05 -0.04 1.22 1.18 1v53A1 ARG 164 H -0.00 0.27 0.16 -0.55 8.46 8.33 1v53A1 ARG 164 HA -0.04 0.08 0.39 -0.75 4.34 4.02 1v53A1 ARG 164 HB2 -0.02 0.06 0.12 -0.04 1.90 2.02 1v53A1 ARG 164 HB3 -0.03 0.01 0.15 -0.04 1.80 1.88 1v53A1 ARG 164 HG2 -0.05 0.03 -0.21 -0.04 1.67 1.40 1v53A1 ARG 164 HG3 -0.06 -0.01 0.03 -0.04 1.67 1.58 1v53A1 ARG 164 HD2 -0.03 0.02 0.00 -0.04 3.22 3.17 1v53A1 ARG 164 HD3 -0.04 0.06 -0.02 -0.04 3.22 3.18 1v53A1 GLU 165 H -0.04 0.08 -0.17 -0.55 8.60 7.92 1v53A1 GLU 165 HA -0.09 0.14 0.37 -0.75 4.29 3.96 1v53A1 GLU 165 HB2 -0.05 -0.04 0.10 -0.04 2.09 2.06 1v53A1 GLU 165 HB3 -0.08 0.05 -0.06 -0.04 1.99 1.87 1v53A1 GLU 165 HG2 -0.06 0.02 0.03 -0.04 2.34 2.29 1v53A1 GLU 165 HG3 -0.05 0.07 0.01 -0.04 2.34 2.33 1v53A1 GLU 166 H -0.04 0.02 -0.21 -0.55 8.60 7.82 1v53A1 GLU 166 HA -0.17 0.14 0.41 -0.75 4.29 3.91 1v53A1 GLU 166 HB2 0.19 -0.05 0.20 -0.04 2.09 2.39 1v53A1 GLU 166 HB3 0.14 -0.00 0.05 -0.04 1.99 2.13 1v53A1 GLU 166 HG2 -0.05 0.13 0.01 -0.04 2.34 2.39 1v53A1 GLU 166 HG3 -0.02 -0.09 0.07 -0.04 2.34 2.27 1v53A1 ILE 167 H -0.06 0.41 -0.06 -0.55 8.25 7.99 1v53A1 ILE 167 HA -0.38 -0.01 0.34 -0.75 4.18 3.37 1v53A1 ILE 167 HB -0.21 0.10 0.06 -0.04 1.89 1.79 1v53A1 ILE 167 HG12 -0.33 -0.07 0.00 -0.04 1.49 1.05 1v53A1 ILE 167 HG13 -0.09 0.04 0.05 -0.04 1.21 1.18 1v53A1 ILE 167 HG23 -0.78 -0.00 -0.10 -0.04 0.93 0.02 1v53A1 ILE 167 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 1v53A1 GLU 168 H -0.19 0.52 -0.25 -0.55 8.60 8.14 1v53A1 GLU 168 HA -0.22 0.04 0.41 -0.75 4.29 3.77 1v53A1 GLU 168 HB2 -0.13 0.06 0.22 -0.04 2.09 2.19 1v53A1 GLU 168 HB3 -0.11 0.02 -0.03 -0.04 1.99 1.82 1v53A1 GLU 168 HG2 -0.11 0.00 0.03 -0.04 2.34 2.23 1v53A1 GLU 168 HG3 -0.12 0.00 0.06 -0.04 2.34 2.24 1v53A1 ARG 169 H -0.23 0.63 0.04 -0.55 8.46 8.35 1v53A1 ARG 169 HA -0.13 0.05 0.35 -0.75 4.34 3.86 1v53A1 ARG 169 HB2 -0.45 0.00 0.05 -0.04 1.90 1.46 1v53A1 ARG 169 HB3 -0.29 0.00 0.14 -0.04 1.80 1.61 1v53A1 ARG 169 HG2 -0.47 0.18 0.25 -0.04 1.67 1.60 1v53A1 ARG 169 HG3 -1.25 -0.03 -0.11 -0.04 1.67 0.24 1v53A1 ARG 169 HD2 -1.19 0.01 -0.01 -0.04 3.22 1.99 1v53A1 ARG 169 HD3 -0.40 -0.02 -0.05 -0.04 3.22 2.70 1v53A1 ILE 170 H -0.28 0.42 -0.28 -0.55 8.25 7.56 1v53A1 ILE 170 HA 0.12 0.09 0.38 -0.75 4.18 4.01 1v53A1 ILE 170 HB -0.01 0.00 0.05 -0.04 1.89 1.90 1v53A1 ILE 170 HG12 0.24 -0.08 -0.13 -0.04 1.49 1.48 1v53A1 ILE 170 HG13 0.14 -0.00 -0.24 -0.04 1.21 1.07 1v53A1 ILE 170 HG23 -0.23 0.03 -0.01 -0.04 0.93 0.69 1v53A1 ILE 170 HD13 0.26 0.01 -0.12 -0.04 0.88 0.99 1v53A1 ILE 171 H -0.29 0.47 -0.11 -0.55 8.25 7.77 1v53A1 ILE 171 HA -0.12 -0.03 0.35 -0.75 4.18 3.63 1v53A1 ILE 171 HB -0.24 0.16 0.15 -0.04 1.89 1.92 1v53A1 ILE 171 HG12 -0.47 -0.07 -0.03 -0.04 1.49 0.88 1v53A1 ILE 171 HG13 -0.93 -0.01 0.06 -0.04 1.21 0.29 1v53A1 ILE 171 HG23 0.10 -0.00 -0.16 -0.04 0.93 0.83 1v53A1 ILE 171 HD13 -1.11 -0.04 -0.12 -0.04 0.88 -0.43 1v53A1 GLU 172 H -0.06 0.67 -0.14 -0.55 8.60 8.53 1v53A1 GLU 172 HA 0.08 0.02 0.32 -0.75 4.29 3.95 1v53A1 GLU 172 HB2 -0.03 0.15 0.10 -0.04 2.09 2.27 1v53A1 GLU 172 HB3 0.03 0.07 -0.04 -0.04 1.99 2.01 1v53A1 GLU 172 HG2 0.07 -0.02 0.03 -0.04 2.34 2.37 1v53A1 GLU 172 HG3 0.01 -0.06 -0.04 -0.04 2.34 2.21 1v53A1 LYS 173 H 0.03 0.37 -0.47 -0.55 8.42 7.79 1v53A1 LYS 173 HA 0.02 0.09 0.45 -0.75 4.32 4.12 1v53A1 LYS 173 HB2 0.19 0.11 0.09 -0.04 1.87 2.23 1v53A1 LYS 173 HB3 0.08 0.05 0.08 -0.04 1.79 1.96 1v53A1 LYS 173 HG2 0.00 -0.07 -0.10 -0.04 1.46 1.25 1v53A1 LYS 173 HG3 -0.06 -0.07 -0.13 -0.04 1.46 1.16 1v53A1 LYS 173 HD2 -0.01 -0.07 0.05 -0.04 1.69 1.62 1v53A1 LYS 173 HD3 0.08 -0.00 -0.01 -0.04 1.68 1.71 1v53A1 LYS 173 HE2 -0.11 -0.00 0.01 -0.04 2.99 2.84 1v53A1 LYS 173 HE3 -0.12 -0.11 -0.03 -0.04 2.99 2.68 1v53A1 ALA 174 H -0.03 0.45 -0.06 -0.55 8.40 8.21 1v53A1 ALA 174 HA -0.10 0.01 0.33 -0.75 4.34 3.84 1v53A1 ALA 174 HB3 -0.13 0.02 0.02 -0.04 1.41 1.27 1v53A1 PHE 175 H -0.06 0.49 -0.36 -0.55 8.34 7.86 1v53A1 PHE 175 HA -0.24 -0.01 0.33 -0.75 4.62 3.95 1v53A1 PHE 175 HB2 -0.69 0.14 0.05 -0.04 3.15 2.61 1v53A1 PHE 175 HB3 -1.59 0.02 -0.12 -0.04 3.06 1.33 1v53A1 PHE 175 HD2 -0.16 0.05 -0.14 -0.04 7.28 6.98 1v53A1 PHE 175 HE2 -0.03 0.01 -0.07 -0.04 7.38 7.25 1v53A1 PHE 175 HZ -0.00 -0.00 -0.07 -0.04 7.32 7.21 1v53A1 GLN 176 H -0.14 0.40 -0.17 -0.55 8.47 8.00 1v53A1 GLN 176 HA 0.00 0.02 0.38 -0.75 4.36 4.01 1v53A1 GLN 176 HB2 -0.03 0.12 0.16 -0.04 2.15 2.36 1v53A1 GLN 176 HB3 0.02 -0.01 0.03 -0.04 2.02 2.02 1v53A1 GLN 176 HG2 0.15 -0.07 0.05 -0.04 2.40 2.49 1v53A1 GLN 176 HG3 -0.02 0.39 0.20 -0.04 2.39 2.91 1v53A1 GLN 176 HE21 0.08 -0.00 -0.02 -0.04 6.97 6.99 1v53A1 GLN 176 HE22 0.14 -0.04 -0.03 -0.04 7.69 7.72 1v53A1 LEU 177 H -0.09 0.57 -0.25 -0.55 8.37 8.05 1v53A1 LEU 177 HA -0.07 0.05 0.32 -0.75 4.35 3.90 1v53A1 LEU 177 HB2 -0.13 0.11 0.05 -0.04 1.64 1.62 1v53A1 LEU 177 HB3 -0.09 0.04 0.02 -0.04 1.64 1.57 1v53A1 LEU 177 HG -0.32 -0.02 -0.08 -0.04 1.64 1.18 1v53A1 LEU 177 HD13 -0.07 -0.02 -0.14 -0.04 0.93 0.66 1v53A1 LEU 177 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.72 1v53A1 ALA 178 H -0.09 0.60 -0.16 -0.55 8.40 8.21 1v53A1 ALA 178 HA -0.01 -0.04 0.32 -0.75 4.34 3.86 1v53A1 ALA 178 HB3 -0.08 -0.02 -0.07 -0.04 1.41 1.20 1v53A1 GLN 179 H 0.01 0.61 -0.35 -0.55 8.47 8.19 1v53A1 GLN 179 HA 0.08 -0.05 0.30 -0.75 4.36 3.94 1v53A1 GLN 179 HB2 0.15 0.00 0.07 -0.04 2.15 2.33 1v53A1 GLN 179 HB3 0.08 0.23 0.15 -0.04 2.02 2.44 1v53A1 GLN 179 HG2 0.14 -0.03 -0.03 -0.04 2.40 2.44 1v53A1 GLN 179 HG3 0.09 0.03 -0.24 -0.04 2.39 2.24 1v53A1 GLN 179 HE21 0.17 -0.13 -0.02 -0.04 6.97 6.94 1v53A1 GLN 179 HE22 0.37 0.04 -0.02 -0.04 7.69 8.04 1v53A1 ILE 180 H 0.04 0.40 -0.22 -0.55 8.25 7.93 1v53A1 ILE 180 HA 0.05 0.09 0.59 -0.75 4.18 4.16 1v53A1 ILE 180 HB 0.07 -0.07 0.13 -0.04 1.89 1.98 1v53A1 ILE 180 HG12 0.05 0.17 0.12 -0.04 1.49 1.78 1v53A1 ILE 180 HG13 0.08 0.02 -0.26 -0.04 1.21 1.01 1v53A1 ILE 180 HG23 0.06 0.01 0.01 -0.04 0.93 0.97 1v53A1 ILE 180 HD13 0.14 -0.04 -0.06 -0.04 0.88 0.87 1v53A1 ARG 181 H 0.04 0.19 -0.59 -0.55 8.46 7.55 1v53A1 ARG 181 HA 0.04 0.16 0.80 -0.75 4.34 4.59 1v53A1 ARG 181 HB2 0.02 -0.10 0.19 -0.04 1.90 1.97 1v53A1 ARG 181 HB3 0.04 -0.01 0.14 -0.04 1.80 1.93 1v53A1 ARG 181 HG2 0.08 -0.00 -0.15 -0.04 1.67 1.55 1v53A1 ARG 181 HG3 0.04 0.50 -0.07 -0.04 1.67 2.09 1v53A1 ARG 181 HD2 0.05 -0.08 -0.17 -0.04 3.22 2.99 1v53A1 ARG 181 HD3 0.03 -0.05 -0.16 -0.04 3.22 3.00 1v53A1 ARG 182 H 0.02 0.07 0.11 -0.55 8.46 8.11 1v53A1 ARG 182 HA 0.02 0.25 0.78 -0.75 4.34 4.64 1v53A1 ARG 182 HB2 0.02 -0.04 0.14 -0.04 1.90 1.97 1v53A1 ARG 182 HB3 0.01 0.01 0.18 -0.04 1.80 1.96 1v53A1 ARG 182 HG2 0.01 0.03 -0.03 -0.04 1.67 1.64 1v53A1 ARG 182 HG3 0.02 -0.04 -0.07 -0.04 1.67 1.54 1v53A1 ARG 182 HD2 0.01 -0.02 0.03 -0.04 3.22 3.19 1v53A1 ARG 182 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1v53A1 LYS 183 H 0.03 0.52 -0.34 -0.55 8.42 8.08 1v53A1 LYS 183 HA 0.04 -0.01 0.04 -0.75 4.32 3.64 1v53A1 LYS 183 HB2 0.03 0.05 -0.26 -0.04 1.87 1.66 1v53A1 LYS 183 HB3 0.05 0.11 0.23 -0.04 1.79 2.13 1v53A1 LYS 183 HG2 0.06 -0.07 -0.13 -0.04 1.46 1.28 1v53A1 LYS 183 HG3 0.07 -0.05 -0.07 -0.04 1.46 1.37 1v53A1 LYS 183 HD2 0.04 0.20 -0.10 -0.04 1.69 1.80 1v53A1 LYS 183 HD3 0.04 -0.07 -0.11 -0.04 1.68 1.49 1v53A1 LYS 183 HE2 0.06 0.06 0.06 -0.04 2.99 3.13 1v53A1 LYS 183 HE3 0.04 0.00 0.02 -0.04 2.99 3.01 1v53A1 LYS 184 H 0.00 0.09 -0.22 -0.55 8.42 7.74 1v53A1 LYS 184 HA 0.00 0.12 0.80 -0.75 4.32 4.49 1v53A1 LYS 184 HB2 0.01 0.26 -0.22 -0.04 1.87 1.87 1v53A1 LYS 184 HB3 0.01 -0.14 0.07 -0.04 1.79 1.69 1v53A1 LYS 184 HG2 -0.00 -0.14 -0.12 -0.04 1.46 1.16 1v53A1 LYS 184 HG3 -0.01 0.11 0.10 -0.04 1.46 1.62 1v53A1 LYS 184 HD2 -0.03 -0.05 -0.00 -0.04 1.69 1.56 1v53A1 LYS 184 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1v53A1 LYS 184 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.87 1v53A1 LYS 184 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 1v53A1 LEU 185 H -0.05 0.46 -0.04 -0.55 8.37 8.20 1v53A1 LEU 185 HA -0.07 0.31 1.17 -0.75 4.35 5.00 1v53A1 LEU 185 HB2 -0.28 0.00 -0.22 -0.04 1.64 1.10 1v53A1 LEU 185 HB3 -0.34 -0.02 -0.07 -0.04 1.64 1.17 1v53A1 LEU 185 HG -0.32 -0.09 -0.41 -0.04 1.64 0.78 1v53A1 LEU 185 HD13 -0.16 0.07 -0.22 -0.04 0.93 0.58 1v53A1 LEU 185 HD23 -1.16 0.00 -0.31 -0.04 0.89 -0.62 1v53A1 ALA 186 H 0.01 0.76 0.38 -0.55 8.40 9.00 1v53A1 ALA 186 HA -0.00 0.19 0.93 -0.75 4.34 4.70 1v53A1 ALA 186 HB3 0.17 -0.01 -0.02 -0.04 1.41 1.51 1v53A1 SER 187 H -0.01 0.73 0.36 -0.55 8.46 9.00 1v53A1 SER 187 HA 0.17 0.13 0.83 -0.75 4.49 4.86 1v53A1 SER 187 HB2 0.17 0.04 0.07 -0.04 3.95 4.19 1v53A1 SER 187 HB3 0.27 0.06 0.24 -0.04 3.93 4.46 1v53A1 VAL 188 H 0.07 0.67 0.41 -0.55 8.24 8.84 1v53A1 VAL 188 HA -0.00 0.40 1.13 -0.75 4.13 4.90 1v53A1 VAL 188 HB -0.09 -0.00 0.09 -0.04 2.12 2.07 1v53A1 VAL 188 HG13 -0.19 -0.02 -0.23 -0.04 0.97 0.48 1v53A1 VAL 188 HG23 -0.06 0.04 -0.20 -0.04 0.95 0.69 1v53A1 ASP 189 H -0.08 0.49 0.38 -0.55 8.40 8.65 1v53A1 ASP 189 HA -0.04 0.11 0.68 -0.75 4.63 4.62 1v53A1 ASP 189 HB2 -0.08 -0.29 0.21 -0.04 2.71 2.52 1v53A1 ASP 189 HB3 -0.36 0.20 -0.09 -0.04 2.70 2.41 1v53A1 LYS 190 H 0.07 0.17 0.10 -0.55 8.42 8.20 1v53A1 LYS 190 HA -0.04 0.16 0.80 -0.75 4.32 4.50 1v53A1 LYS 190 HB2 0.11 0.03 -0.00 -0.04 1.87 1.97 1v53A1 LYS 190 HB3 0.16 -0.04 0.23 -0.04 1.79 2.09 1v53A1 LYS 190 HG2 0.07 0.10 0.08 -0.04 1.46 1.66 1v53A1 LYS 190 HG3 0.03 -0.03 0.14 -0.04 1.46 1.56 1v53A1 LYS 190 HD2 -0.06 -0.04 0.20 -0.04 1.69 1.74 1v53A1 LYS 190 HD3 -0.11 -0.02 0.09 -0.04 1.68 1.60 1v53A1 LYS 190 HE2 -0.02 0.09 0.02 -0.04 2.99 3.04 1v53A1 LYS 190 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 1v53A1 ALA 191 H 0.00 0.23 -0.11 -0.55 8.40 7.97 1v53A1 ALA 191 HA 0.02 -0.01 0.28 -0.75 4.34 3.88 1v53A1 ALA 191 HB3 0.00 0.07 -0.05 -0.04 1.41 1.39 1v53A1 ASN 192 H 0.00 0.02 -0.42 -0.55 8.53 7.59 1v53A1 ASN 192 HA 0.00 0.24 0.68 -0.75 4.76 4.93 1v53A1 ASN 192 HB2 0.00 0.09 0.15 -0.04 2.88 3.08 1v53A1 ASN 192 HB3 0.00 -0.00 0.03 -0.04 2.79 2.77 1v53A1 ASN 192 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.92 1v53A1 ASN 192 HD22 -0.00 0.08 -0.01 -0.04 7.74 7.77 1v53A1 VAL 193 H 0.02 0.11 -0.23 -0.55 8.24 7.59 1v53A1 VAL 193 HA 0.01 0.27 0.93 -0.75 4.13 4.59 1v53A1 VAL 193 HB 0.03 -0.06 0.09 -0.04 2.12 2.13 1v53A1 VAL 193 HG13 0.02 0.00 -0.07 -0.04 0.97 0.88 1v53A1 VAL 193 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.67 1v53A1 LEU 194 H 0.03 0.36 0.27 -0.55 8.37 8.49 1v53A1 LEU 194 HA 0.02 0.27 0.91 -0.75 4.35 4.80 1v53A1 LEU 194 HB2 0.03 -0.20 0.13 -0.04 1.64 1.57 1v53A1 LEU 194 HB3 0.01 -0.06 0.13 -0.04 1.64 1.68 1v53A1 LEU 194 HG 0.06 0.05 0.06 -0.04 1.64 1.77 1v53A1 LEU 194 HD13 0.07 -0.02 0.04 -0.04 0.93 0.98 1v53A1 LEU 194 HD23 0.02 0.07 -0.03 -0.04 0.89 0.91 1v53A1 GLU 195 H 0.02 0.29 0.22 -0.55 8.60 8.58 1v53A1 GLU 195 HA 0.03 0.17 0.48 -0.75 4.29 4.22 1v53A1 GLU 195 HB2 0.02 0.11 0.14 -0.04 2.09 2.32 1v53A1 GLU 195 HB3 0.03 0.01 0.12 -0.04 1.99 2.10 1v53A1 GLU 195 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 1v53A1 GLU 195 HG3 0.03 -0.03 -0.03 -0.04 2.34 2.26 1v53A1 SER 196 H 0.04 0.08 -0.10 -0.55 8.46 7.93 1v53A1 SER 196 HA 0.07 0.18 0.43 -0.75 4.49 4.42 1v53A1 SER 196 HB2 0.09 0.00 -0.04 -0.04 3.95 3.96 1v53A1 SER 196 HB3 0.11 0.13 0.02 -0.04 3.93 4.15 1v53A1 SER 197 H 0.03 0.06 -0.36 -0.55 8.46 7.65 1v53A1 SER 197 HA 0.05 0.10 0.48 -0.75 4.49 4.36 1v53A1 SER 197 HB2 0.03 0.28 -0.13 -0.04 3.95 4.09 1v53A1 SER 197 HB3 0.02 -0.09 -0.14 -0.04 3.93 3.69 1v53A1 ARG 198 H 0.04 0.50 -0.11 -0.55 8.46 8.35 1v53A1 ARG 198 HA 0.03 0.03 0.40 -0.75 4.34 4.05 1v53A1 ARG 198 HB2 0.03 -0.04 0.23 -0.04 1.90 2.09 1v53A1 ARG 198 HB3 0.02 0.04 -0.04 -0.04 1.80 1.78 1v53A1 ARG 198 HG2 0.01 0.03 0.13 -0.04 1.67 1.80 1v53A1 ARG 198 HG3 0.02 0.03 -0.00 -0.04 1.67 1.68 1v53A1 ARG 198 HD2 0.01 -0.02 0.00 -0.04 3.22 3.16 1v53A1 ARG 198 HD3 0.01 0.04 -0.01 -0.04 3.22 3.22 1v53A1 MET 199 H 0.06 0.49 -0.25 -0.55 8.47 8.22 1v53A1 MET 199 HA 0.03 0.08 0.43 -0.75 4.52 4.30 1v53A1 MET 199 HB2 0.04 0.07 0.11 -0.04 2.15 2.33 1v53A1 MET 199 HB3 0.06 0.01 0.10 -0.04 2.03 2.16 1v53A1 MET 199 HG2 -0.00 -0.03 -0.17 -0.04 2.63 2.38 1v53A1 MET 199 HG3 0.00 0.02 0.03 -0.04 2.56 2.58 1v53A1 MET 199 HE3 -0.01 -0.02 -0.06 -0.04 2.10 1.98 1v53A1 TRP 200 H 0.22 0.39 -0.29 -0.55 7.97 7.74 1v53A1 TRP 200 HA -0.07 -0.00 0.35 -0.75 4.62 4.15 1v53A1 TRP 200 HB2 -0.13 0.04 0.16 -0.04 3.23 3.27 1v53A1 TRP 200 HB3 -0.04 0.06 0.27 -0.04 3.23 3.47 1v53A1 TRP 200 HD1 0.02 0.02 -0.40 -0.04 7.22 6.82 1v53A1 TRP 200 HE1 0.02 0.06 -0.11 -0.04 10.20 10.12 1v53A1 TRP 200 HE3 -0.40 -0.02 -0.01 -0.04 7.59 7.11 1v53A1 TRP 200 HZ2 -0.03 0.08 -0.33 -0.04 7.44 7.11 1v53A1 TRP 200 HZ3 -0.40 -0.07 -0.06 -0.04 7.13 6.55 1v53A1 TRP 200 HH2 -0.07 0.13 -0.30 -0.04 7.19 6.91 1v53A1 ARG 201 H 0.23 0.65 -0.06 -0.55 8.46 8.72 1v53A1 ARG 201 HA 0.19 0.02 0.35 -0.75 4.34 4.15 1v53A1 ARG 201 HB2 0.01 -0.10 0.08 -0.04 1.90 1.85 1v53A1 ARG 201 HB3 -0.03 0.13 0.08 -0.04 1.80 1.94 1v53A1 ARG 201 HG2 -0.35 0.05 -0.13 -0.04 1.67 1.20 1v53A1 ARG 201 HG3 -0.91 -0.01 0.02 -0.04 1.67 0.73 1v53A1 ARG 201 HD2 -0.17 0.03 -0.05 -0.04 3.22 2.99 1v53A1 ARG 201 HD3 -0.53 0.06 -0.05 -0.04 3.22 2.66 1v53A1 GLU 202 H 0.02 0.41 -0.26 -0.55 8.60 8.22 1v53A1 GLU 202 HA 0.00 0.04 0.40 -0.75 4.29 3.97 1v53A1 GLU 202 HB2 -0.00 0.15 0.20 -0.04 2.09 2.40 1v53A1 GLU 202 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.93 1v53A1 GLU 202 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.32 1v53A1 GLU 202 HG3 0.00 0.09 0.09 -0.04 2.34 2.48 1v53A1 ILE 203 H -0.05 0.53 -0.12 -0.55 8.25 8.06 1v53A1 ILE 203 HA -0.06 0.02 0.42 -0.75 4.18 3.80 1v53A1 ILE 203 HB -0.27 0.09 0.08 -0.04 1.89 1.75 1v53A1 ILE 203 HG12 -0.08 -0.01 0.01 -0.04 1.49 1.36 1v53A1 ILE 203 HG13 -0.08 0.20 0.05 -0.04 1.21 1.33 1v53A1 ILE 203 HG23 -0.20 -0.02 -0.15 -0.04 0.93 0.53 1v53A1 ILE 203 HD13 -0.13 -0.04 -0.04 -0.04 0.88 0.63 1v53A1 ALA 204 H -0.04 0.44 -0.28 -0.55 8.40 7.97 1v53A1 ALA 204 HA 0.09 0.03 0.42 -0.75 4.34 4.13 1v53A1 ALA 204 HB3 0.20 0.02 0.08 -0.04 1.41 1.67 1v53A1 GLU 205 H 0.12 0.65 -0.03 -0.55 8.60 8.80 1v53A1 GLU 205 HA 0.16 0.04 0.35 -0.75 4.29 4.08 1v53A1 GLU 205 HB2 0.12 0.08 0.13 -0.04 2.09 2.37 1v53A1 GLU 205 HB3 0.05 0.08 0.09 -0.04 1.99 2.17 1v53A1 GLU 205 HG2 0.08 -0.05 -0.02 -0.04 2.34 2.31 1v53A1 GLU 205 HG3 0.07 0.02 -0.01 -0.04 2.34 2.38 1v53A1 GLU 206 H 0.01 0.41 -0.29 -0.55 8.60 8.19 1v53A1 GLU 206 HA -0.02 0.04 0.43 -0.75 4.29 3.99 1v53A1 GLU 206 HB2 -0.04 0.04 0.18 -0.04 2.09 2.24 1v53A1 GLU 206 HB3 -0.04 -0.03 -0.05 -0.04 1.99 1.83 1v53A1 GLU 206 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.25 1v53A1 GLU 206 HG3 -0.01 0.06 0.01 -0.04 2.34 2.35 1v53A1 THR 207 H -0.03 0.54 -0.10 -0.55 8.28 8.14 1v53A1 THR 207 HA -0.11 0.00 0.38 -0.75 4.39 3.90 1v53A1 THR 207 HB -0.03 0.10 0.04 -0.04 4.32 4.38 1v53A1 THR 207 HG23 -0.15 -0.02 -0.08 -0.04 1.22 0.93 1v53A1 ALA 208 H -0.07 0.43 -0.37 -0.55 8.40 7.85 1v53A1 ALA 208 HA -0.55 0.04 0.33 -0.75 4.34 3.40 1v53A1 ALA 208 HB3 0.13 0.05 0.05 -0.04 1.41 1.60 1v53A1 LYS 209 H -0.09 0.36 -0.54 -0.55 8.42 7.60 1v53A1 LYS 209 HA -0.05 0.05 0.36 -0.75 4.32 3.93 1v53A1 LYS 209 HB2 -0.07 0.15 0.10 -0.04 1.87 2.01 1v53A1 LYS 209 HB3 -0.06 -0.08 0.04 -0.04 1.79 1.65 1v53A1 LYS 209 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 1v53A1 LYS 209 HG3 -0.03 0.17 0.14 -0.04 1.46 1.70 1v53A1 LYS 209 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.63 1v53A1 LYS 209 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.59 1v53A1 LYS 209 HE2 -0.01 -0.06 0.00 -0.04 2.99 2.88 1v53A1 LYS 209 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1v53A1 LYS 210 H -0.17 0.40 -0.26 -0.55 8.42 7.84 1v53A1 LYS 210 HA -0.23 0.08 0.65 -0.75 4.32 4.06 1v53A1 LYS 210 HB2 -0.25 0.12 0.09 -0.04 1.87 1.79 1v53A1 LYS 210 HB3 -0.43 -0.04 0.14 -0.04 1.79 1.41 1v53A1 TYR 211 H -0.15 0.37 -0.61 -0.55 8.29 7.35 1v53A1 TYR 211 HA -0.07 0.12 0.80 -0.75 4.56 4.67 1v53A1 TYR 211 HB2 -0.48 0.02 0.09 -0.04 3.06 2.66 1v53A1 TYR 211 HB3 0.06 -0.10 0.08 -0.04 2.98 2.98 1v53A1 TYR 211 HD2 -0.32 0.10 -0.11 -0.04 7.15 6.78 1v53A1 TYR 211 HE2 -0.06 -0.04 -0.06 -0.04 6.85 6.65 1v53A1 PRO 212 HA 0.02 0.13 0.46 -0.51 4.44 4.54 1v53A1 PRO 212 HB2 0.00 0.00 -0.03 -0.04 2.28 2.21 1v53A1 PRO 212 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 1v53A1 PRO 212 HG2 -0.01 -0.08 0.08 -0.04 2.03 1.98 1v53A1 PRO 212 HG3 -0.04 0.03 0.03 -0.04 2.03 2.01 1v53A1 PRO 212 HD2 -0.12 0.20 -0.09 -0.04 3.68 3.62 1v53A1 PRO 212 HD3 -0.10 0.25 -0.18 -0.04 3.65 3.58 1v53A1 ASP 213 H 0.06 0.08 -0.13 -0.55 8.40 7.86 1v53A1 ASP 213 HA 0.04 0.07 0.42 -0.75 4.63 4.41 1v53A1 ASP 213 HB2 0.07 0.06 -0.08 -0.04 2.71 2.72 1v53A1 ASP 213 HB3 0.04 -0.01 0.08 -0.04 2.70 2.78 1v53A1 VAL 214 H 0.16 0.14 -0.45 -0.55 8.24 7.54 1v53A1 VAL 214 HA 0.10 0.15 0.50 -0.75 4.13 4.13 1v53A1 VAL 214 HB 0.39 0.14 0.04 -0.04 2.12 2.65 1v53A1 VAL 214 HG13 0.08 -0.06 -0.39 -0.04 0.97 0.56 1v53A1 VAL 214 HG23 0.20 -0.02 -0.14 -0.04 0.95 0.95 1v53A1 GLU 215 H 0.05 0.59 0.15 -0.55 8.60 8.84 1v53A1 GLU 215 HA 0.05 0.14 0.74 -0.75 4.29 4.47 1v53A1 GLU 215 HB2 0.03 0.08 0.17 -0.04 2.09 2.32 1v53A1 GLU 215 HB3 0.02 0.01 0.38 -0.04 1.99 2.35 1v53A1 GLU 215 HG2 0.00 0.03 -0.25 -0.04 2.34 2.08 1v53A1 GLU 215 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1v53A1 LEU 216 H 0.09 0.28 0.16 -0.55 8.37 8.35 1v53A1 LEU 216 HA -0.05 0.27 0.72 -0.75 4.35 4.54 1v53A1 LEU 216 HB2 0.19 -0.01 0.03 -0.04 1.64 1.81 1v53A1 LEU 216 HB3 0.12 0.04 0.12 -0.04 1.64 1.88 1v53A1 LEU 216 HG -0.22 -0.05 -0.42 -0.04 1.64 0.91 1v53A1 LEU 216 HD13 -0.17 -0.04 0.05 -0.04 0.93 0.73 1v53A1 LEU 216 HD23 0.21 -0.01 -0.17 -0.04 0.89 0.88 1v53A1 SER 217 H -0.15 0.48 0.48 -0.55 8.46 8.72 1v53A1 SER 217 HA -0.16 0.09 0.62 -0.75 4.49 4.29 1v53A1 SER 217 HB2 -0.02 -0.04 0.12 -0.04 3.95 3.96 1v53A1 SER 217 HB3 -0.04 0.14 -0.09 -0.04 3.93 3.90 1v53A1 HIS 218 H 0.01 0.22 0.23 -0.55 8.41 8.32 1v53A1 HIS 218 HA 0.07 0.35 1.11 -0.75 4.63 5.41 1v53A1 HIS 218 HB2 0.05 -0.01 0.05 -0.04 3.26 3.30 1v53A1 HIS 218 HB3 0.06 -0.10 0.06 -0.04 3.20 3.17 1v53A1 HIS 218 HD2 0.05 0.03 -0.06 -0.04 6.97 6.95 1v53A1 HIS 218 HE1 0.12 -0.01 -0.05 -0.04 7.75 7.76 1v53A1 MET 219 H 0.12 0.55 0.33 -0.55 8.47 8.93 1v53A1 MET 219 HA 0.06 0.08 0.68 -0.75 4.52 4.58 1v53A1 MET 219 HB2 0.10 0.15 -0.33 -0.04 2.15 2.03 1v53A1 MET 219 HB3 0.07 -0.01 -0.10 -0.04 2.03 1.95 1v53A1 MET 219 HG2 0.04 -0.03 -0.11 -0.04 2.63 2.49 1v53A1 MET 219 HG3 0.06 -0.01 0.03 -0.04 2.56 2.60 1v53A1 MET 219 HE3 0.05 0.02 -0.09 -0.04 2.10 2.05 1v53A1 LEU 220 H -0.00 0.17 0.18 -0.55 8.37 8.17 1v53A1 LEU 220 HA -0.08 0.29 0.81 -0.75 4.35 4.62 1v53A1 LEU 220 HB2 -0.05 -0.03 0.16 -0.04 1.64 1.68 1v53A1 LEU 220 HB3 -0.08 -0.05 0.23 -0.04 1.64 1.70 1v53A1 LEU 220 HG -0.00 0.07 0.06 -0.04 1.64 1.73 1v53A1 LEU 220 HD13 -0.02 0.03 0.02 -0.04 0.93 0.93 1v53A1 LEU 220 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.74 1v53A1 VAL 221 H -0.30 0.51 0.34 -0.55 8.24 8.23 1v53A1 VAL 221 HA -0.30 0.13 0.36 -0.75 4.13 3.56 1v53A1 VAL 221 HB -1.21 -0.04 0.02 -0.04 2.12 0.85 1v53A1 VAL 221 HG13 -0.64 0.01 -0.01 -0.04 0.97 0.28 1v53A1 VAL 221 HG23 -0.67 0.03 -0.05 -0.04 0.95 0.21 1v53A1 ASP 222 H -0.18 0.06 -0.13 -0.55 8.40 7.60 1v53A1 ASP 222 HA -0.11 0.15 0.39 -0.75 4.63 4.31 1v53A1 ASP 222 HB2 -0.05 0.10 0.04 -0.04 2.71 2.76 1v53A1 ASP 222 HB3 -0.08 0.01 0.07 -0.04 2.70 2.65 1v53A1 SER 223 H -0.07 0.12 -0.37 -0.55 8.46 7.59 1v53A1 SER 223 HA -0.01 0.15 0.52 -0.75 4.49 4.40 1v53A1 SER 223 HB2 -0.00 0.05 0.12 -0.04 3.95 4.08 1v53A1 SER 223 HB3 0.01 0.08 0.01 -0.04 3.93 3.99 1v53A1 THR 224 H -0.05 0.54 -0.01 -0.55 8.28 8.21 1v53A1 THR 224 HA 0.10 0.06 0.34 -0.75 4.39 4.13 1v53A1 THR 224 HB -0.13 0.05 0.03 -0.04 4.32 4.24 1v53A1 THR 224 HG23 -0.24 0.01 -0.13 -0.04 1.22 0.82 1v53A1 SER 225 H -0.07 0.22 -0.68 -0.55 8.46 7.39 1v53A1 SER 225 HA -0.05 0.06 0.33 -0.75 4.49 4.07 1v53A1 SER 225 HB2 -0.08 -0.02 0.05 -0.04 3.95 3.86 1v53A1 SER 225 HB3 -0.05 0.26 0.06 -0.04 3.93 4.15 1v53A1 MET 226 H -0.00 0.35 -0.26 -0.55 8.47 8.01 1v53A1 MET 226 HA 0.01 0.20 0.84 -0.75 4.52 4.82 1v53A1 MET 226 HB2 0.01 -0.02 0.05 -0.04 2.15 2.15 1v53A1 MET 226 HB3 0.00 0.01 0.05 -0.04 2.03 2.05 1v53A1 MET 226 HG2 -0.01 0.12 0.19 -0.04 2.63 2.90 1v53A1 MET 226 HG3 0.01 0.14 0.15 -0.04 2.56 2.81 1v53A1 MET 226 HE3 0.00 0.00 -0.03 -0.04 2.10 2.03 1v53A1 GLN 227 H 0.06 0.41 -0.07 -0.55 8.47 8.33 1v53A1 GLN 227 HA 0.06 0.03 0.47 -0.75 4.36 4.17 1v53A1 GLN 227 HB2 0.27 -0.01 0.06 -0.04 2.15 2.44 1v53A1 GLN 227 HB3 0.23 0.08 -0.10 -0.04 2.02 2.18 1v53A1 GLN 227 HG2 0.07 0.08 -0.08 -0.04 2.40 2.43 1v53A1 GLN 227 HG3 0.08 -0.02 -0.09 -0.04 2.39 2.32 1v53A1 GLN 227 HE21 0.00 0.03 -0.07 -0.04 6.97 6.89 1v53A1 GLN 227 HE22 0.02 -0.03 -0.11 -0.04 7.69 7.52 1v53A1 LEU 228 H 0.08 0.41 -0.31 -0.55 8.37 8.01 1v53A1 LEU 228 HA 0.19 0.05 0.33 -0.75 4.35 4.17 1v53A1 LEU 228 HB2 -0.00 0.09 -0.02 -0.04 1.64 1.66 1v53A1 LEU 228 HB3 0.01 0.01 -0.04 -0.04 1.64 1.57 1v53A1 LEU 228 HG -0.19 0.01 -0.01 -0.04 1.64 1.41 1v53A1 LEU 228 HD13 -0.11 -0.03 -0.04 -0.04 0.93 0.71 1v53A1 LEU 228 HD23 -0.10 -0.01 -0.01 -0.04 0.89 0.73 1v53A1 ILE 229 H 0.05 0.08 -0.86 -0.55 8.25 6.97 1v53A1 ILE 229 HA 0.03 0.22 0.88 -0.75 4.18 4.55 1v53A1 ILE 229 HB 0.02 0.03 0.12 -0.04 1.89 2.01 1v53A1 ILE 229 HG12 0.01 0.04 -0.06 -0.04 1.49 1.43 1v53A1 ILE 229 HG13 0.01 -0.02 -0.21 -0.04 1.21 0.96 1v53A1 ILE 229 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 1v53A1 ILE 229 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 1v53A1 ALA 230 H 0.03 0.54 0.15 -0.55 8.40 8.57 1v53A1 ALA 230 HA 0.01 0.07 0.54 -0.75 4.34 4.21 1v53A1 ALA 230 HB3 0.01 -0.03 0.09 -0.04 1.41 1.43 1v53A1 ASN 231 H 0.04 0.49 -0.09 -0.55 8.53 8.43 1v53A1 ASN 231 HA -0.01 0.16 0.57 -0.75 4.76 4.73 1v53A1 ASN 231 HB2 -0.03 0.11 -0.09 -0.04 2.88 2.82 1v53A1 ASN 231 HB3 -0.05 -0.07 0.05 -0.04 2.79 2.67 1v53A1 ASN 231 HD21 -0.11 0.03 -0.00 -0.04 7.03 6.90 1v53A1 ASN 231 HD22 -0.10 -0.03 0.01 -0.04 7.74 7.58 1v53A1 PRO 232 HA 0.31 0.00 0.43 -0.51 4.44 4.67 1v53A1 PRO 232 HB2 0.10 -0.03 0.02 -0.04 2.28 2.33 1v53A1 PRO 232 HB3 0.12 0.13 0.12 -0.04 2.02 2.35 1v53A1 PRO 232 HG2 0.04 0.10 -0.02 -0.04 2.03 2.11 1v53A1 PRO 232 HG3 0.05 0.10 -0.08 -0.04 2.03 2.06 1v53A1 PRO 232 HD2 0.02 0.19 -0.21 -0.04 3.68 3.64 1v53A1 PRO 232 HD3 0.05 0.01 -0.68 -0.04 3.65 3.00 1v53A1 GLY 233 H -0.00 0.16 -0.36 -0.55 8.43 7.67 1v53A1 GLY 233 HA2 0.02 0.08 0.29 -0.51 4.01 3.88 1v53A1 GLY 233 HA3 -0.02 0.03 0.15 -0.51 4.01 3.66 1v53A1 GLN 234 H -0.16 0.25 -0.46 -0.55 8.47 7.55 1v53A1 GLN 234 HA -0.15 0.07 0.31 -0.75 4.36 3.84 1v53A1 GLN 234 HB2 -0.28 -0.05 0.03 -0.04 2.15 1.81 1v53A1 GLN 234 HB3 -0.27 0.04 0.07 -0.04 2.02 1.81 1v53A1 GLN 234 HG2 -1.41 -0.00 -0.12 -0.04 2.40 0.83 1v53A1 GLN 234 HG3 -1.01 -0.07 -0.43 -0.04 2.39 0.84 1v53A1 GLN 234 HE21 -0.19 -0.17 -0.03 -0.04 6.97 6.54 1v53A1 GLN 234 HE22 -0.32 0.68 0.08 -0.04 7.69 8.09 1v53A1 PHE 235 H -0.08 0.23 -0.44 -0.55 8.34 7.50 1v53A1 PHE 235 HA -0.02 0.05 0.55 -0.75 4.62 4.45 1v53A1 PHE 235 HB2 -0.01 0.12 -0.04 -0.04 3.15 3.18 1v53A1 PHE 235 HB3 -0.02 -0.09 -0.19 -0.04 3.06 2.73 1v53A1 PHE 235 HD2 -0.02 0.08 -0.07 -0.04 7.28 7.23 1v53A1 PHE 235 HE2 -0.02 -0.04 -0.28 -0.04 7.38 7.00 1v53A1 PHE 235 HZ -0.02 -0.12 -0.12 -0.04 7.32 7.01 1v53A1 ASP 236 H 0.15 0.02 0.07 -0.55 8.40 8.09 1v53A1 ASP 236 HA 0.05 0.34 0.89 -0.75 4.63 5.16 1v53A1 ASP 236 HB2 0.02 0.09 0.06 -0.04 2.71 2.84 1v53A1 ASP 236 HB3 0.03 0.16 0.33 -0.04 2.70 3.17 1v53A1 VAL 237 H 0.04 0.45 0.35 -0.55 8.24 8.53 1v53A1 VAL 237 HA 0.00 0.26 1.18 -0.75 4.13 4.82 1v53A1 VAL 237 HB -0.06 -0.01 0.14 -0.04 2.12 2.15 1v53A1 VAL 237 HG13 -0.06 0.00 -0.13 -0.04 0.97 0.74 1v53A1 VAL 237 HG23 -0.01 -0.00 -0.22 -0.04 0.95 0.67 1v53A1 ILE 238 H -0.04 0.75 0.42 -0.55 8.25 8.83 1v53A1 ILE 238 HA -0.03 0.30 1.04 -0.75 4.18 4.73 1v53A1 ILE 238 HB -0.13 -0.01 0.13 -0.04 1.89 1.83 1v53A1 ILE 238 HG12 -0.25 0.02 -0.06 -0.04 1.49 1.16 1v53A1 ILE 238 HG13 -0.17 -0.03 -0.24 -0.04 1.21 0.73 1v53A1 ILE 238 HG23 -0.13 -0.01 -0.11 -0.04 0.93 0.63 1v53A1 ILE 238 HD13 -1.05 -0.00 -0.11 -0.04 0.88 -0.32 1v53A1 VAL 239 H 0.02 0.51 0.39 -0.55 8.24 8.61 1v53A1 VAL 239 HA 0.07 0.25 1.02 -0.75 4.13 4.72 1v53A1 VAL 239 HB -0.00 0.06 -0.10 -0.04 2.12 2.03 1v53A1 VAL 239 HG13 0.15 0.00 -0.02 -0.04 0.97 1.07 1v53A1 VAL 239 HG23 0.24 -0.01 -0.11 -0.04 0.95 1.02 1v53A1 THR 240 H 0.15 0.61 0.34 -0.55 8.28 8.83 1v53A1 THR 240 HA -0.31 0.12 0.71 -0.75 4.39 4.16 1v53A1 THR 240 HB -0.07 0.10 -0.18 -0.04 4.32 4.13 1v53A1 THR 240 HG23 0.00 0.05 -0.23 -0.04 1.22 0.99 1v53A1 GLU 241 H -0.70 0.13 0.22 -0.55 8.60 7.69 1v53A1 GLU 241 HA -0.15 0.15 0.52 -0.75 4.29 4.05 1v53A1 GLU 241 HB2 -0.19 -0.04 0.15 -0.04 2.09 1.97 1v53A1 GLU 241 HB3 -0.88 0.08 0.15 -0.04 1.99 1.30 1v53A1 GLU 241 HG2 -1.00 0.05 0.07 -0.04 2.34 1.42 1v53A1 GLU 241 HG3 -0.56 -0.13 -0.02 -0.04 2.34 1.59 1v53A1 ASN 242 H 0.17 0.11 0.15 -0.55 8.53 8.40 1v53A1 ASN 242 HA 0.07 0.35 0.45 -0.75 4.76 4.88 1v53A1 ASN 242 HB2 0.12 0.00 0.08 -0.04 2.88 3.04 1v53A1 ASN 242 HB3 -0.16 -0.31 0.21 -0.04 2.79 2.49 1v53A1 ASN 242 HD21 0.41 0.15 0.10 -0.04 7.03 7.64 1v53A1 ASN 242 HD22 0.21 -0.16 -0.27 -0.04 7.74 7.47 1v53A1 MET 243 H -0.33 -0.01 0.03 -0.55 8.47 7.62 1v53A1 MET 243 HA -0.10 0.22 0.57 -0.75 4.52 4.45 1v53A1 MET 243 HB2 -0.58 0.03 0.12 -0.04 2.15 1.67 1v53A1 MET 243 HB3 -0.37 -0.11 0.11 -0.04 2.03 1.62 1v53A1 MET 243 HG2 0.07 -0.01 -0.26 -0.04 2.63 2.39 1v53A1 MET 243 HG3 0.07 0.05 0.07 -0.04 2.56 2.70 1v53A1 MET 243 HE3 0.19 0.02 -0.01 -0.04 2.10 2.26 1v53A1 PHE 244 H -0.18 0.01 -0.25 -0.55 8.34 7.36 1v53A1 PHE 244 HA -0.08 0.09 0.46 -0.75 4.62 4.33 1v53A1 PHE 244 HB2 -0.20 0.03 0.07 -0.04 3.15 3.01 1v53A1 PHE 244 HB3 -0.15 0.08 -0.04 -0.04 3.06 2.91 1v53A1 PHE 244 HD2 -0.21 0.09 -0.06 -0.04 7.28 7.05 1v53A1 PHE 244 HE2 -0.14 -0.06 -0.03 -0.04 7.38 7.11 1v53A1 PHE 244 HZ -0.09 0.01 -0.01 -0.04 7.32 7.18 1v53A1 GLY 245 H 0.05 0.61 -0.19 -0.55 8.43 8.35 1v53A1 GLY 245 HA2 0.03 0.03 0.28 -0.51 4.01 3.83 1v53A1 GLY 245 HA3 0.05 0.10 0.18 -0.51 4.01 3.83 1v53A1 ASP 246 H 0.08 0.27 -0.34 -0.55 8.40 7.87 1v53A1 ASP 246 HA 0.08 0.09 0.38 -0.75 4.63 4.42 1v53A1 ASP 246 HB2 0.22 0.13 0.16 -0.04 2.71 3.18 1v53A1 ASP 246 HB3 0.17 0.01 0.21 -0.04 2.70 3.04 1v53A1 ILE 247 H 0.09 0.46 -0.03 -0.55 8.25 8.23 1v53A1 ILE 247 HA 0.05 0.05 0.37 -0.75 4.18 3.89 1v53A1 ILE 247 HB 0.06 0.01 0.14 -0.04 1.89 2.06 1v53A1 ILE 247 HG12 0.07 0.01 0.03 -0.04 1.49 1.55 1v53A1 ILE 247 HG13 0.11 0.10 0.12 -0.04 1.21 1.50 1v53A1 ILE 247 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.76 1v53A1 ILE 247 HD13 0.08 -0.03 -0.02 -0.04 0.88 0.87 1v53A1 LEU 248 H 0.02 0.62 -0.16 -0.55 8.37 8.31 1v53A1 LEU 248 HA -0.03 0.03 0.38 -0.75 4.35 3.98 1v53A1 LEU 248 HB2 -0.03 0.08 0.04 -0.04 1.64 1.68 1v53A1 LEU 248 HB3 -0.09 -0.00 -0.08 -0.04 1.64 1.43 1v53A1 LEU 248 HG -0.07 0.03 0.02 -0.04 1.64 1.58 1v53A1 LEU 248 HD13 -0.14 -0.03 -0.13 -0.04 0.93 0.58 1v53A1 LEU 248 HD23 -0.10 0.01 -0.12 -0.04 0.89 0.64 1v53A1 SER 249 H 0.01 0.57 -0.24 -0.55 8.46 8.25 1v53A1 SER 249 HA -0.01 0.04 0.44 -0.75 4.49 4.21 1v53A1 SER 249 HB2 0.02 0.11 0.12 -0.04 3.95 4.16 1v53A1 SER 249 HB3 0.02 -0.02 -0.01 -0.04 3.93 3.88 1v53A1 ASP 250 H 0.02 0.40 -0.22 -0.55 8.40 8.05 1v53A1 ASP 250 HA 0.02 0.04 0.43 -0.75 4.63 4.37 1v53A1 ASP 250 HB2 0.02 0.13 0.15 -0.04 2.71 2.96 1v53A1 ASP 250 HB3 0.02 -0.04 -0.05 -0.04 2.70 2.59 1v53A1 GLU 251 H 0.00 0.41 -0.18 -0.55 8.60 8.28 1v53A1 GLU 251 HA 0.00 0.02 0.38 -0.75 4.29 3.94 1v53A1 GLU 251 HB2 -0.01 0.01 0.11 -0.04 2.09 2.16 1v53A1 GLU 251 HB3 -0.02 0.08 0.13 -0.04 1.99 2.14 1v53A1 GLU 251 HG2 -0.00 0.01 -0.13 -0.04 2.34 2.18 1v53A1 GLU 251 HG3 -0.00 -0.05 0.01 -0.04 2.34 2.26 1v53A1 ALA 252 H -0.01 0.60 -0.11 -0.55 8.40 8.34 1v53A1 ALA 252 HA -0.00 0.03 0.39 -0.75 4.34 4.01 1v53A1 ALA 252 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1v53A1 SER 253 H 0.01 0.39 -0.49 -0.55 8.46 7.83 1v53A1 SER 253 HA 0.03 0.02 0.31 -0.75 4.49 4.09 1v53A1 SER 253 HB2 0.03 -0.17 0.12 -0.04 3.95 3.88 1v53A1 SER 253 HB3 0.02 0.17 0.14 -0.04 3.93 4.22 1v53A1 VAL 254 H 0.02 0.40 -0.51 -0.55 8.24 7.60 1v53A1 VAL 254 HA 0.03 0.13 1.20 -0.75 4.13 4.73 1v53A1 VAL 254 HB 0.02 -0.03 0.15 -0.04 2.12 2.22 1v53A1 VAL 254 HG13 0.02 0.02 -0.11 -0.04 0.97 0.86 1v53A1 VAL 254 HG23 0.01 0.07 -0.10 -0.04 0.95 0.89 1v53A1 ILE 255 H 0.02 0.40 0.00 -0.55 8.25 8.13 1v53A1 ILE 255 HA 0.02 0.08 0.43 -0.75 4.18 3.96 1v53A1 ILE 255 HB 0.03 0.01 0.09 -0.04 1.89 1.98 1v53A1 ILE 255 HG12 0.02 0.28 0.18 -0.04 1.49 1.93 1v53A1 ILE 255 HG13 0.03 -0.03 -0.17 -0.04 1.21 0.99 1v53A1 ILE 255 HG23 0.02 0.04 0.05 -0.04 0.93 1.00 1v53A1 ILE 255 HD13 0.03 -0.00 0.01 -0.04 0.88 0.88 1v53A1 THR 256 H 0.04 0.10 -0.25 -0.55 8.28 7.62 1v53A1 THR 256 HA 0.03 0.27 0.79 -0.75 4.39 4.74 1v53A1 THR 256 HB 0.06 -0.02 -0.03 -0.04 4.32 4.29 1v53A1 THR 256 HG23 0.01 0.02 -0.33 -0.04 1.22 0.88 1v53A1 GLY 257 H 0.04 0.25 -0.35 -0.55 8.43 7.82 1v53A1 GLY 257 HA2 0.03 0.08 0.21 -0.51 4.01 3.82 1v53A1 GLY 257 HA3 0.04 0.20 0.25 -0.51 4.01 3.99 1v53A1 SER 258 H 0.07 0.01 -0.36 -0.55 8.46 7.63 1v53A1 SER 258 HA 0.05 0.24 0.81 -0.75 4.49 4.84 1v53A1 SER 258 HB2 0.13 -0.06 0.01 -0.04 3.95 3.99 1v53A1 SER 258 HB3 0.20 0.09 -0.16 -0.04 3.93 4.02 1v53A1 LEU 259 H 0.04 0.09 -0.11 -0.55 8.37 7.84 1v53A1 LEU 259 HA 0.05 -0.01 0.47 -0.75 4.35 4.11 1v53A1 LEU 259 HB2 0.03 0.45 0.25 -0.04 1.64 2.33 1v53A1 LEU 259 HB3 0.03 -0.02 0.12 -0.04 1.64 1.73 1v53A1 LEU 259 HG 0.04 -0.06 0.01 -0.04 1.64 1.58 1v53A1 LEU 259 HD13 0.03 0.01 -0.09 -0.04 0.93 0.84 1v53A1 LEU 259 HD23 0.03 -0.01 -0.36 -0.04 0.89 0.51 1v53A1 GLY 260 H 0.07 0.01 0.28 -0.55 8.43 8.25 1v53A1 GLY 260 HA2 0.08 -0.05 0.37 -0.51 4.01 3.90 1v53A1 GLY 260 HA3 0.04 0.27 0.88 -0.51 4.01 4.68 1v53A1 MET 261 H 0.06 0.57 0.15 -0.55 8.47 8.70 1v53A1 MET 261 HA 0.09 -0.03 0.79 -0.75 4.52 4.62 1v53A1 MET 261 HB2 -0.00 -0.11 0.09 -0.04 2.15 2.09 1v53A1 MET 261 HB3 0.01 -0.04 -0.13 -0.04 2.03 1.82 1v53A1 MET 261 HG2 0.02 0.21 -0.02 -0.04 2.63 2.80 1v53A1 MET 261 HG3 0.05 0.05 -0.16 -0.04 2.56 2.45 1v53A1 MET 261 HE3 -0.26 -0.00 -0.07 -0.04 2.10 1.72 1v53A1 LEU 262 H 0.07 -0.18 0.15 -0.55 8.37 7.86 1v53A1 LEU 262 HA 0.07 0.25 0.64 -0.75 4.35 4.57 1v53A1 LEU 262 HB2 0.05 -0.20 0.18 -0.04 1.64 1.63 1v53A1 LEU 262 HB3 0.04 0.26 0.05 -0.04 1.64 1.95 1v53A1 LEU 262 HG 0.06 -0.16 -0.05 -0.04 1.64 1.46 1v53A1 LEU 262 HD13 0.04 0.03 0.05 -0.04 0.93 1.01 1v53A1 LEU 262 HD23 0.07 0.07 -0.02 -0.04 0.89 0.97 1v53A1 PRO 263 HA 0.02 0.05 0.64 -0.51 4.44 4.64 1v53A1 PRO 263 HB2 0.06 0.03 -0.14 -0.04 2.28 2.18 1v53A1 PRO 263 HB3 0.04 -0.00 -0.06 -0.04 2.02 1.96 1v53A1 PRO 263 HG2 0.06 0.06 0.01 -0.04 2.03 2.12 1v53A1 PRO 263 HG3 0.07 0.03 -0.00 -0.04 2.03 2.08 1v53A1 PRO 263 HD2 0.07 0.17 0.28 -0.04 3.68 4.16 1v53A1 PRO 263 HD3 0.08 0.25 0.27 -0.04 3.65 4.21 1v53A1 SER 264 H 0.04 0.27 0.27 -0.55 8.46 8.49 1v53A1 SER 264 HA 0.03 0.30 0.94 -0.75 4.49 5.01 1v53A1 SER 264 HB2 -0.00 -0.03 -0.21 -0.04 3.95 3.67 1v53A1 SER 264 HB3 -0.02 0.24 -0.11 -0.04 3.93 4.00 1v53A1 ALA 265 H 0.01 0.60 0.37 -0.55 8.40 8.84 1v53A1 ALA 265 HA -0.27 0.24 1.01 -0.75 4.34 4.56 1v53A1 ALA 265 HB3 0.10 -0.01 -0.02 -0.04 1.41 1.44 1v53A1 SER 266 H -0.45 0.43 0.23 -0.55 8.46 8.13 1v53A1 SER 266 HA -0.15 0.35 1.12 -0.75 4.49 5.05 1v53A1 SER 266 HB2 -0.20 0.07 0.20 -0.04 3.95 3.99 1v53A1 SER 266 HB3 -0.15 -0.03 0.03 -0.04 3.93 3.74 1v53A1 LEU 267 H -0.23 0.37 0.20 -0.55 8.37 8.17 1v53A1 LEU 267 HA -0.27 0.33 1.11 -0.75 4.35 4.76 1v53A1 LEU 267 HB2 -0.25 -0.10 -0.02 -0.04 1.64 1.23 1v53A1 LEU 267 HB3 -0.20 0.23 0.10 -0.04 1.64 1.73 1v53A1 LEU 267 HG -0.19 -0.15 -0.36 -0.04 1.64 0.90 1v53A1 LEU 267 HD13 -0.26 0.02 -0.13 -0.04 0.93 0.52 1v53A1 LEU 267 HD23 -0.14 0.07 -0.33 -0.04 0.89 0.45 1v53A1 ARG 268 H -0.25 0.48 0.17 -0.55 8.46 8.31 1v53A1 ARG 268 HA -1.77 -0.06 0.77 -0.75 4.34 2.52 1v53A1 ARG 268 HB2 -0.05 -0.12 0.30 -0.04 1.90 1.99 1v53A1 ARG 268 HB3 -0.24 0.13 0.01 -0.04 1.80 1.66 1v53A1 ARG 268 HG2 0.00 0.24 -0.03 -0.04 1.67 1.85 1v53A1 ARG 268 HG3 0.03 -0.27 -0.01 -0.04 1.67 1.38 1v53A1 ARG 268 HD2 0.06 -0.01 0.04 -0.04 3.22 3.28 1v53A1 ARG 268 HD3 0.15 0.14 -0.13 -0.04 3.22 3.34 1v53A1 SER 269 H 0.22 0.08 0.19 -0.55 8.46 8.40 1v53A1 SER 269 HA 0.18 0.11 0.54 -0.75 4.49 4.56 1v53A1 SER 269 HB2 0.13 -0.05 0.19 -0.04 3.95 4.18 1v53A1 SER 269 HB3 0.10 0.03 0.05 -0.04 3.93 4.07 1v53A1 ASP 270 H 0.06 -0.02 0.04 -0.55 8.40 7.93 1v53A1 ASP 270 HA 0.04 0.10 0.43 -0.75 4.63 4.45 1v53A1 ASP 270 HB2 0.04 -0.06 0.23 -0.04 2.71 2.88 1v53A1 ASP 270 HB3 0.03 -0.00 0.15 -0.04 2.70 2.84 1v53A1 ARG 271 H 0.03 0.09 0.16 -0.55 8.46 8.18 1v53A1 ARG 271 HA -0.01 0.25 0.66 -0.75 4.34 4.48 1v53A1 ARG 271 HB2 -0.04 -0.05 0.15 -0.04 1.90 1.92 1v53A1 ARG 271 HB3 -0.10 0.14 0.29 -0.04 1.80 2.08 1v53A1 ARG 271 HG2 -0.00 0.11 0.03 -0.04 1.67 1.76 1v53A1 ARG 271 HG3 0.01 -0.13 -0.01 -0.04 1.67 1.50 1v53A1 ARG 271 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.12 1v53A1 ARG 271 HD3 -0.00 -0.05 0.04 -0.04 3.22 3.16 1v53A1 PHE 272 H 0.14 -0.12 -0.45 -0.55 8.34 7.35 1v53A1 PHE 272 HA -0.06 0.32 0.68 -0.75 4.62 4.80 1v53A1 PHE 272 HB2 -0.04 -0.01 0.06 -0.04 3.15 3.12 1v53A1 PHE 272 HB3 -0.05 -0.12 0.02 -0.04 3.06 2.87 1v53A1 PHE 272 HD2 -0.03 0.06 -0.22 -0.04 7.28 7.05 1v53A1 PHE 272 HE2 -0.00 -0.00 -0.27 -0.04 7.38 7.06 1v53A1 PHE 272 HZ 0.00 -0.08 -0.20 -0.04 7.32 6.99 1v53A1 GLY 273 H -0.69 0.26 0.32 -0.55 8.43 7.77 1v53A1 GLY 273 HA2 -0.45 0.19 0.75 -0.51 4.01 3.99 1v53A1 GLY 273 HA3 -0.39 -0.00 0.27 -0.51 4.01 3.37 1v53A1 MET 274 H -0.51 0.59 0.34 -0.55 8.47 8.34 1v53A1 MET 274 HA -0.21 0.17 1.08 -0.75 4.52 4.81 1v53A1 MET 274 HB2 -0.17 0.01 -0.06 -0.04 2.15 1.89 1v53A1 MET 274 HB3 -0.20 -0.04 0.14 -0.04 2.03 1.89 1v53A1 MET 274 HG2 -0.09 0.03 -0.37 -0.04 2.63 2.15 1v53A1 MET 274 HG3 -0.06 0.02 -0.12 -0.04 2.56 2.36 1v53A1 MET 274 HE3 -0.05 -0.01 -0.17 -0.04 2.10 1.83 1v53A1 TYR 275 H 0.14 0.77 0.38 -0.55 8.29 9.03 1v53A1 TYR 275 HA -0.03 0.28 1.13 -0.75 4.56 5.18 1v53A1 TYR 275 HB2 -0.02 -0.06 0.06 -0.04 3.06 3.00 1v53A1 TYR 275 HB3 -0.02 0.00 0.02 -0.04 2.98 2.94 1v53A1 TYR 275 HD2 -0.05 0.10 -0.07 -0.04 7.15 7.09 1v53A1 TYR 275 HE2 -0.05 0.05 -0.24 -0.04 6.85 6.57 1v53A1 GLU 276 H 0.03 0.70 0.41 -0.55 8.60 9.18 1v53A1 GLU 276 HA 0.01 0.18 0.79 -0.75 4.29 4.52 1v53A1 GLU 276 HB2 -0.03 0.24 0.06 -0.04 2.09 2.32 1v53A1 GLU 276 HB3 -0.02 -0.15 -0.46 -0.04 1.99 1.31 1v53A1 GLU 276 HG2 -0.04 -0.12 -0.18 -0.04 2.34 1.96 1v53A1 GLU 276 HG3 -0.06 0.46 -0.35 -0.04 2.34 2.34 1v53A1 PRO 277 HA -0.09 0.09 0.53 -0.51 4.44 4.47 1v53A1 PRO 277 HB2 -0.79 -0.09 -0.02 -0.04 2.28 1.34 1v53A1 PRO 277 HB3 -0.16 -0.17 -0.14 -0.04 2.02 1.51 1v53A1 PRO 277 HG2 -0.44 0.25 0.04 -0.04 2.03 1.84 1v53A1 PRO 277 HG3 -0.23 -0.11 0.04 -0.04 2.03 1.68 1v53A1 PRO 277 HD2 -0.07 0.48 0.48 -0.04 3.68 4.54 1v53A1 PRO 277 HD3 -0.05 -0.03 0.17 -0.04 3.65 3.70 1v53A1 VAL 278 H -0.07 0.54 0.22 -0.55 8.24 8.39 1v53A1 VAL 278 HA -0.04 0.12 0.41 -0.75 4.13 3.87 1v53A1 VAL 278 HB 0.02 -0.12 0.11 -0.04 2.12 2.08 1v53A1 VAL 278 HG13 0.02 -0.03 -0.11 -0.04 0.97 0.81 1v53A1 VAL 278 HG23 0.01 0.02 -0.24 -0.04 0.95 0.70 1v53A1 HIS 279 H -0.12 -0.03 -0.10 -0.55 8.41 7.62 1v53A1 HIS 279 HA 0.01 0.00 0.33 -0.75 4.63 4.22 1v53A1 HIS 279 HB2 0.01 -0.10 0.08 -0.04 3.26 3.21 1v53A1 HIS 279 HB3 0.01 -0.05 0.09 -0.04 3.20 3.22 1v53A1 HIS 279 HD2 0.01 0.06 0.03 -0.04 6.97 7.03 1v53A1 HIS 279 HE1 0.01 -0.06 -0.14 -0.04 7.75 7.52 1v53A1 GLY 280 H 0.15 -0.01 0.10 -0.55 8.43 8.12 1v53A1 GLY 280 HA2 0.08 0.24 0.51 -0.51 4.01 4.32 1v53A1 GLY 280 HA3 0.08 -0.10 0.40 -0.51 4.01 3.88 1v53A1 SER 281 H 0.08 0.14 0.10 -0.55 8.46 8.23 1v53A1 SER 281 HA 0.11 0.27 0.62 -0.75 4.49 4.73 1v53A1 SER 281 HB2 0.09 -0.11 -0.36 -0.04 3.95 3.53 1v53A1 SER 281 HB3 0.08 0.01 -0.34 -0.04 3.93 3.64 1v53A1 ALA 282 H 0.05 0.06 -0.12 -0.55 8.40 7.84 1v53A1 ALA 282 HA 0.01 0.05 0.28 -0.75 4.34 3.93 1v53A1 ALA 282 HB3 -0.03 0.05 -0.05 -0.04 1.41 1.34 1v53A1 PRO 283 HA 0.04 0.03 0.43 -0.51 4.44 4.43 1v53A1 PRO 283 HB2 0.00 0.07 0.08 -0.04 2.28 2.39 1v53A1 PRO 283 HB3 0.07 0.03 0.15 -0.04 2.02 2.23 1v53A1 PRO 283 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 1v53A1 PRO 283 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 1v53A1 PRO 283 HD2 0.02 0.13 0.10 -0.04 3.68 3.88 1v53A1 PRO 283 HD3 0.05 0.07 -0.02 -0.04 3.65 3.70 1v53A1 ASP 284 H -0.00 0.09 -0.15 -0.55 8.40 7.78 1v53A1 ASP 284 HA -0.01 0.13 0.44 -0.75 4.63 4.43 1v53A1 ASP 284 HB2 -0.01 0.08 0.10 -0.04 2.71 2.84 1v53A1 ASP 284 HB3 -0.01 -0.03 0.09 -0.04 2.70 2.71 1v53A1 ILE 285 H -0.00 0.33 -0.32 -0.55 8.25 7.70 1v53A1 ILE 285 HA -0.01 0.29 0.95 -0.75 4.18 4.65 1v53A1 ILE 285 HB -0.02 -0.04 0.12 -0.04 1.89 1.92 1v53A1 ILE 285 HG12 -0.02 0.03 0.01 -0.04 1.49 1.47 1v53A1 ILE 285 HG13 -0.02 -0.02 -0.32 -0.04 1.21 0.81 1v53A1 ILE 285 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.77 1v53A1 ILE 285 HD13 -0.05 -0.03 -0.15 -0.04 0.88 0.62 1v53A1 ALA 286 H 0.00 0.36 -0.23 -0.55 8.40 7.99 1v53A1 ALA 286 HA 0.00 -0.05 0.40 -0.75 4.34 3.94 1v53A1 ALA 286 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 1v53A1 GLY 287 H 0.00 0.10 0.16 -0.55 8.43 8.15 1v53A1 GLY 287 HA2 0.00 -0.00 0.37 -0.51 4.01 3.87 1v53A1 GLY 287 HA3 0.00 0.13 0.36 -0.51 4.01 3.99 1v53A1 GLN 288 H -0.01 0.27 -0.61 -0.55 8.47 7.57 1v53A1 GLN 288 HA -0.01 0.22 0.73 -0.75 4.36 4.56 1v53A1 GLN 288 HB2 -0.01 0.10 0.07 -0.04 2.15 2.26 1v53A1 GLN 288 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.08 1v53A1 GLN 288 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.34 1v53A1 GLN 288 HG3 -0.01 0.20 -0.16 -0.04 2.39 2.39 1v53A1 GLN 288 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.94 1v53A1 GLN 288 HE22 -0.01 -0.03 0.04 -0.04 7.69 7.65 1v53A1 GLY 289 H -0.01 0.01 -0.12 -0.55 8.43 7.77 1v53A1 GLY 289 HA2 -0.01 -0.07 0.37 -0.51 4.01 3.80 1v53A1 GLY 289 HA3 -0.01 0.21 0.60 -0.51 4.01 4.30 1v53A1 LYS 290 H -0.01 0.08 -0.34 -0.55 8.42 7.59 1v53A1 LYS 290 HA -0.01 0.29 0.78 -0.75 4.32 4.62 1v53A1 LYS 290 HB2 -0.02 0.04 0.13 -0.04 1.87 1.99 1v53A1 LYS 290 HB3 -0.01 0.08 0.04 -0.04 1.79 1.85 1v53A1 LYS 290 HG2 -0.01 -0.06 -0.02 -0.04 1.46 1.33 1v53A1 LYS 290 HG3 -0.02 -0.03 -0.04 -0.04 1.46 1.32 1v53A1 LYS 290 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1v53A1 LYS 290 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1v53A1 LYS 290 HE2 -0.01 0.05 0.01 -0.04 2.99 3.00 1v53A1 LYS 290 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 1v53A1 ALA 291 H -0.02 -0.10 -0.19 -0.55 8.40 7.54 1v53A1 ALA 291 HA -0.08 0.07 0.40 -0.75 4.34 3.98 1v53A1 ALA 291 HB3 -0.04 -0.00 0.00 -0.04 1.41 1.33 1v53A1 ASN 292 H -0.12 0.14 0.17 -0.55 8.53 8.17 1v53A1 ASN 292 HA -0.02 0.20 0.74 -0.75 4.76 4.92 1v53A1 ASN 292 HB2 -0.04 0.01 0.13 -0.04 2.88 2.94 1v53A1 ASN 292 HB3 -0.04 0.08 0.23 -0.04 2.79 3.02 1v53A1 ASN 292 HD21 -0.01 0.07 -0.03 -0.04 7.03 7.01 1v53A1 ASN 292 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 1v53A1 PRO 293 HA 0.05 0.08 0.59 -0.51 4.44 4.65 1v53A1 PRO 293 HB2 0.01 0.02 0.04 -0.04 2.28 2.30 1v53A1 PRO 293 HB3 0.01 0.03 0.06 -0.04 2.02 2.07 1v53A1 PRO 293 HG2 -0.00 0.05 -0.05 -0.04 2.03 1.99 1v53A1 PRO 293 HG3 -0.01 0.18 0.04 -0.04 2.03 2.20 1v53A1 PRO 293 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 1v53A1 PRO 293 HD3 -0.01 0.29 0.21 -0.04 3.65 4.10 1v53A1 LEU 294 H 0.01 0.13 -0.18 -0.55 8.37 7.79 1v53A1 LEU 294 HA 0.00 0.08 0.32 -0.75 4.35 4.00 1v53A1 LEU 294 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.64 1v53A1 LEU 294 HB3 -0.04 0.12 0.00 -0.04 1.64 1.68 1v53A1 LEU 294 HG -0.02 -0.09 0.04 -0.04 1.64 1.53 1v53A1 LEU 294 HD13 -0.08 0.04 0.00 -0.04 0.93 0.85 1v53A1 LEU 294 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.80 1v53A1 GLY 295 H 0.08 0.16 -0.10 -0.55 8.43 8.02 1v53A1 GLY 295 HA2 0.05 0.30 0.07 -0.51 4.01 3.92 1v53A1 GLY 295 HA3 0.07 0.01 0.12 -0.51 4.01 3.70 1v53A1 THR 296 H 0.08 0.13 -0.26 -0.55 8.28 7.68 1v53A1 THR 296 HA 0.01 0.08 0.34 -0.75 4.39 4.07 1v53A1 THR 296 HB 0.05 0.12 0.02 -0.04 4.32 4.47 1v53A1 THR 296 HG23 0.03 -0.01 -0.22 -0.04 1.22 0.98 1v53A1 VAL 297 H 0.03 0.52 -0.15 -0.55 8.24 8.09 1v53A1 VAL 297 HA 0.01 -0.02 0.40 -0.75 4.13 3.76 1v53A1 VAL 297 HB 0.01 0.09 0.09 -0.04 2.12 2.27 1v53A1 VAL 297 HG13 0.00 -0.00 -0.17 -0.04 0.97 0.76 1v53A1 VAL 297 HG23 0.00 0.06 -0.15 -0.04 0.95 0.82 1v53A1 LEU 298 H 0.02 0.75 -0.08 -0.55 8.37 8.51 1v53A1 LEU 298 HA 0.02 0.01 0.38 -0.75 4.35 4.01 1v53A1 LEU 298 HB2 0.04 0.15 0.11 -0.04 1.64 1.90 1v53A1 LEU 298 HB3 0.05 -0.04 0.03 -0.04 1.64 1.65 1v53A1 LEU 298 HG 0.03 0.00 -0.01 -0.04 1.64 1.62 1v53A1 LEU 298 HD13 0.10 0.04 -0.01 -0.04 0.93 1.02 1v53A1 LEU 298 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 1v53A1 SER 299 H 0.02 0.36 -0.47 -0.55 8.46 7.82 1v53A1 SER 299 HA 0.07 0.02 0.45 -0.75 4.49 4.28 1v53A1 SER 299 HB2 0.04 0.27 0.14 -0.04 3.95 4.36 1v53A1 SER 299 HB3 0.12 -0.08 -0.14 -0.04 3.93 3.79 1v53A1 ALA 300 H -0.00 0.49 -0.09 -0.55 8.40 8.25 1v53A1 ALA 300 HA -0.10 -0.01 0.32 -0.75 4.34 3.80 1v53A1 ALA 300 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 1v53A1 ALA 301 H -0.05 0.32 -0.53 -0.55 8.40 7.60 1v53A1 ALA 301 HA -0.08 0.00 0.43 -0.75 4.34 3.94 1v53A1 ALA 301 HB3 -0.04 0.09 0.09 -0.04 1.41 1.51 1v53A1 LEU 302 H -0.10 0.51 -0.07 -0.55 8.37 8.16 1v53A1 LEU 302 HA -0.47 0.00 0.36 -0.75 4.35 3.49 1v53A1 LEU 302 HB2 0.10 0.16 0.13 -0.04 1.64 1.99 1v53A1 LEU 302 HB3 -0.11 -0.08 -0.03 -0.04 1.64 1.38 1v53A1 LEU 302 HG -0.02 0.27 0.08 -0.04 1.64 1.93 1v53A1 LEU 302 HD13 0.13 -0.02 -0.17 -0.04 0.93 0.84 1v53A1 LEU 302 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.68 1v53A1 MET 303 H -0.43 0.60 -0.31 -0.55 8.47 7.79 1v53A1 MET 303 HA -1.80 -0.02 0.29 -0.75 4.52 2.23 1v53A1 MET 303 HB2 -0.99 0.01 0.01 -0.04 2.15 1.14 1v53A1 MET 303 HB3 -0.36 0.21 0.08 -0.04 2.03 1.92 1v53A1 MET 303 HG2 -0.20 -0.01 -0.18 -0.04 2.63 2.20 1v53A1 MET 303 HG3 -0.73 -0.03 -0.08 -0.04 2.56 1.68 1v53A1 MET 303 HE3 -0.01 0.01 -0.18 -0.04 2.10 1.89 1v53A1 LEU 304 H -0.18 0.52 -0.20 -0.55 8.37 7.96 1v53A1 LEU 304 HA 0.17 -0.00 0.35 -0.75 4.35 4.11 1v53A1 LEU 304 HB2 -0.07 0.12 0.16 -0.04 1.64 1.80 1v53A1 LEU 304 HB3 -0.03 -0.05 0.06 -0.04 1.64 1.58 1v53A1 LEU 304 HG -0.08 0.25 0.05 -0.04 1.64 1.82 1v53A1 LEU 304 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.70 1v53A1 LEU 304 HD23 -0.12 -0.02 -0.05 -0.04 0.89 0.66 1v53A1 ARG 305 H -0.20 0.50 -0.31 -0.55 8.46 7.89 1v53A1 ARG 305 HA -0.02 -0.05 0.27 -0.75 4.34 3.78 1v53A1 ARG 305 HB2 -0.17 -0.00 -0.02 -0.04 1.90 1.67 1v53A1 ARG 305 HB3 -0.57 0.03 0.13 -0.04 1.80 1.35 1v53A1 ARG 305 HG2 0.14 0.02 -0.30 -0.04 1.67 1.49 1v53A1 ARG 305 HG3 0.02 -0.05 -0.08 -0.04 1.67 1.51 1v53A1 ARG 305 HD2 0.13 -0.02 -0.11 -0.04 3.22 3.19 1v53A1 ARG 305 HD3 0.15 0.04 -0.10 -0.04 3.22 3.27 1v53A1 TYR 306 H -0.28 0.77 0.10 -0.55 8.29 8.33 1v53A1 TYR 306 HA 0.01 0.09 0.51 -0.75 4.56 4.42 1v53A1 TYR 306 HB2 0.20 0.01 -0.02 -0.04 3.06 3.21 1v53A1 TYR 306 HB3 0.04 -0.01 -0.03 -0.04 2.98 2.94 1v53A1 TYR 306 HD2 0.10 -0.00 -0.20 -0.04 7.15 7.01 1v53A1 TYR 306 HE2 0.04 -0.00 -0.10 -0.04 6.85 6.76 1v53A1 SER 307 H -0.09 0.53 -0.01 -0.55 8.46 8.35 1v53A1 SER 307 HA -0.19 0.33 0.97 -0.75 4.49 4.85 1v53A1 SER 307 HB2 -0.46 0.08 0.13 -0.04 3.95 3.66 1v53A1 SER 307 HB3 -1.15 -0.05 0.05 -0.04 3.93 2.74 1v53A1 PHE 308 H -0.04 0.16 -0.19 -0.55 8.34 7.72 1v53A1 PHE 308 HA -0.01 0.21 0.91 -0.75 4.62 4.97 1v53A1 PHE 308 HB2 -0.10 0.01 0.08 -0.04 3.15 3.09 1v53A1 PHE 308 HB3 -0.10 -0.03 0.13 -0.04 3.06 3.01 1v53A1 PHE 308 HD2 -0.10 0.01 -0.12 -0.04 7.28 7.03 1v53A1 PHE 308 HE2 -0.08 -0.07 -0.14 -0.04 7.38 7.05 1v53A1 PHE 308 HZ -0.04 -0.09 -0.23 -0.04 7.32 6.92 1v53A1 GLY 309 H 0.05 0.24 -0.11 -0.55 8.43 8.06 1v53A1 GLY 309 HA2 0.06 0.16 0.39 -0.51 4.01 4.12 1v53A1 GLY 309 HA3 0.06 0.01 0.38 -0.51 4.01 3.95 1v53A1 LEU 310 H 0.07 0.46 -0.41 -0.55 8.37 7.95 1v53A1 LEU 310 HA 0.04 0.09 0.64 -0.75 4.35 4.37 1v53A1 LEU 310 HB2 -0.00 0.04 0.13 -0.04 1.64 1.77 1v53A1 LEU 310 HB3 -0.01 -0.18 0.12 -0.04 1.64 1.52 1v53A1 LEU 310 HG -0.01 0.23 -0.06 -0.04 1.64 1.76 1v53A1 LEU 310 HD13 -0.36 -0.00 0.01 -0.04 0.93 0.53 1v53A1 LEU 310 HD23 0.04 -0.00 0.01 -0.04 0.89 0.90 1v53A1 GLU 311 H 0.03 0.50 -0.06 -0.55 8.60 8.53 1v53A1 GLU 311 HA 0.00 0.06 0.28 -0.75 4.29 3.88 1v53A1 GLU 311 HB2 0.03 0.12 0.06 -0.04 2.09 2.26 1v53A1 GLU 311 HB3 0.03 -0.00 -0.00 -0.04 1.99 1.97 1v53A1 GLU 311 HG2 0.03 -0.01 -0.02 -0.04 2.34 2.29 1v53A1 GLU 311 HG3 0.04 0.09 -0.01 -0.04 2.34 2.42 1v53A1 LYS 312 H 0.03 0.13 -0.11 -0.55 8.42 7.91 1v53A1 LYS 312 HA 0.02 0.09 0.35 -0.75 4.32 4.03 1v53A1 LYS 312 HB2 0.03 0.02 0.10 -0.04 1.87 1.98 1v53A1 LYS 312 HB3 0.03 -0.04 0.07 -0.04 1.79 1.81 1v53A1 LYS 312 HG2 0.02 0.04 -0.03 -0.04 1.46 1.45 1v53A1 LYS 312 HG3 0.02 0.01 -0.13 -0.04 1.46 1.32 1v53A1 GLU 313 H 0.02 0.09 -0.23 -0.55 8.60 7.94 1v53A1 GLU 313 HA 0.01 0.10 0.38 -0.75 4.29 4.02 1v53A1 GLU 313 HB2 -0.01 0.05 0.09 -0.04 2.09 2.17 1v53A1 GLU 313 HB3 -0.01 0.01 -0.08 -0.04 1.99 1.87 1v53A1 GLU 313 HG2 0.01 0.04 -0.06 -0.04 2.34 2.28 1v53A1 GLU 313 HG3 0.03 0.15 -0.03 -0.04 2.34 2.45 1v53A1 ALA 314 H -0.02 0.58 -0.07 -0.55 8.40 8.35 1v53A1 ALA 314 HA -0.04 -0.06 0.34 -0.75 4.34 3.83 1v53A1 ALA 314 HB3 -0.06 -0.00 -0.01 -0.04 1.41 1.30 1v53A1 ALA 315 H -0.00 0.57 -0.57 -0.55 8.40 7.85 1v53A1 ALA 315 HA 0.01 -0.02 0.44 -0.75 4.34 4.01 1v53A1 ALA 315 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1v53A1 ALA 316 H 0.01 0.56 0.05 -0.55 8.40 8.46 1v53A1 ALA 316 HA 0.01 -0.02 0.43 -0.75 4.34 4.01 1v53A1 ALA 316 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1v53A1 ILE 317 H 0.00 0.55 -0.13 -0.55 8.25 8.12 1v53A1 ILE 317 HA 0.01 0.02 0.29 -0.75 4.18 3.74 1v53A1 ILE 317 HB -0.01 0.15 0.06 -0.04 1.89 2.05 1v53A1 ILE 317 HG12 -0.00 -0.01 -0.06 -0.04 1.49 1.38 1v53A1 ILE 317 HG13 -0.01 0.13 -0.11 -0.04 1.21 1.19 1v53A1 ILE 317 HG23 -0.00 -0.02 -0.20 -0.04 0.93 0.67 1v53A1 ILE 317 HD13 -0.02 -0.01 -0.18 -0.04 0.88 0.62 1v53A1 GLU 318 H 0.01 0.47 -0.25 -0.55 8.60 8.29 1v53A1 GLU 318 HA 0.05 -0.05 0.35 -0.75 4.29 3.88 1v53A1 GLU 318 HB2 0.03 0.14 0.11 -0.04 2.09 2.33 1v53A1 GLU 318 HB3 0.07 -0.06 0.04 -0.04 1.99 2.00 1v53A1 GLU 318 HG2 0.02 -0.12 0.03 -0.04 2.34 2.23 1v53A1 GLU 318 HG3 0.00 0.55 0.20 -0.04 2.34 3.05 1v53A1 LYS 319 H 0.03 0.58 -0.20 -0.55 8.42 8.28 1v53A1 LYS 319 HA 0.06 -0.01 0.45 -0.75 4.32 4.06 1v53A1 LYS 319 HB2 0.03 0.06 0.12 -0.04 1.87 2.03 1v53A1 LYS 319 HB3 0.03 0.15 0.12 -0.04 1.79 2.05 1v53A1 LYS 319 HG2 0.03 -0.05 -0.10 -0.04 1.46 1.30 1v53A1 LYS 319 HG3 0.04 -0.06 0.07 -0.04 1.46 1.46 1v53A1 LYS 319 HD2 0.02 0.00 -0.00 -0.04 1.69 1.67 1v53A1 LYS 319 HD3 0.02 0.05 -0.02 -0.04 1.68 1.69 1v53A1 LYS 319 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 1v53A1 LYS 319 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1v53A1 ALA 320 H 0.03 0.56 -0.18 -0.55 8.40 8.26 1v53A1 ALA 320 HA 0.02 0.01 0.37 -0.75 4.34 4.00 1v53A1 ALA 320 HB3 0.01 0.07 0.08 -0.04 1.41 1.53 1v53A1 VAL 321 H 0.03 0.51 -0.15 -0.55 8.24 8.07 1v53A1 VAL 321 HA -0.02 -0.06 0.32 -0.75 4.13 3.62 1v53A1 VAL 321 HB 0.05 0.20 0.11 -0.04 2.12 2.44 1v53A1 VAL 321 HG13 -0.14 -0.03 -0.09 -0.04 0.97 0.68 1v53A1 VAL 321 HG23 0.01 0.05 -0.03 -0.04 0.95 0.94 1v53A1 ASP 322 H 0.09 0.55 -0.18 -0.55 8.40 8.30 1v53A1 ASP 322 HA 0.10 -0.04 0.41 -0.75 4.63 4.35 1v53A1 ASP 322 HB2 0.24 0.04 0.12 -0.04 2.71 3.08 1v53A1 ASP 322 HB3 0.10 0.13 0.22 -0.04 2.70 3.11 1v53A1 ASP 323 H 0.05 0.86 0.00 -0.55 8.40 8.77 1v53A1 ASP 323 HA 0.04 -0.03 0.42 -0.75 4.63 4.30 1v53A1 ASP 323 HB2 0.03 0.09 0.18 -0.04 2.71 2.98 1v53A1 ASP 323 HB3 0.03 -0.06 0.03 -0.04 2.70 2.67 1v53A1 VAL 324 H 0.03 0.78 0.02 -0.55 8.24 8.52 1v53A1 VAL 324 HA 0.10 0.02 0.42 -0.75 4.13 3.92 1v53A1 VAL 324 HB 0.01 0.06 0.10 -0.04 2.12 2.25 1v53A1 VAL 324 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.90 1v53A1 VAL 324 HG23 0.01 0.07 -0.08 -0.04 0.95 0.91 1v53A1 LEU 325 H -0.01 0.55 -0.21 -0.55 8.37 8.16 1v53A1 LEU 325 HA -0.01 0.02 0.44 -0.75 4.35 4.04 1v53A1 LEU 325 HB2 -0.08 0.26 0.22 -0.04 1.64 2.00 1v53A1 LEU 325 HB3 -0.06 -0.15 -0.03 -0.04 1.64 1.36 1v53A1 LEU 325 HG -0.13 0.02 0.06 -0.04 1.64 1.55 1v53A1 LEU 325 HD13 -0.51 -0.03 -0.07 -0.04 0.93 0.28 1v53A1 LEU 325 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.74 1v53A1 GLN 326 H 0.03 0.45 -0.20 -0.55 8.47 8.20 1v53A1 GLN 326 HA 0.02 -0.11 0.44 -0.75 4.36 3.96 1v53A1 GLN 326 HB2 0.04 0.11 0.13 -0.04 2.15 2.39 1v53A1 GLN 326 HB3 0.03 0.17 0.16 -0.04 2.02 2.33 1v53A1 GLN 326 HG2 0.03 -0.03 0.01 -0.04 2.40 2.36 1v53A1 GLN 326 HG3 0.02 -0.00 0.02 -0.04 2.39 2.38 1v53A1 GLN 326 HE21 0.04 -0.08 0.02 -0.04 6.97 6.91 1v53A1 GLN 326 HE22 0.04 0.03 -0.01 -0.04 7.69 7.70 1v53A1 ASP 327 H 0.03 0.45 -0.30 -0.55 8.40 8.04 1v53A1 ASP 327 HA -0.03 0.05 0.59 -0.75 4.63 4.48 1v53A1 ASP 327 HB2 0.17 0.10 0.12 -0.04 2.71 3.06 1v53A1 ASP 327 HB3 0.05 -0.08 0.11 -0.04 2.70 2.74 1v53A1 GLY 328 H -0.06 0.28 -0.59 -0.55 8.43 7.51 1v53A1 GLY 328 HA2 -0.10 0.00 0.14 -0.51 4.01 3.54 1v53A1 GLY 328 HA3 -0.21 0.22 0.38 -0.51 4.01 3.90 1v53A1 TYR 329 H 0.01 0.36 0.02 -0.55 8.29 8.13 1v53A1 TYR 329 HA -0.01 0.28 1.02 -0.75 4.56 5.10 1v53A1 TYR 329 HB2 -0.02 0.01 0.04 -0.04 3.06 3.05 1v53A1 TYR 329 HB3 -0.02 -0.07 -0.03 -0.04 2.98 2.82 1v53A1 TYR 329 HD2 -0.01 0.11 -0.03 -0.04 7.15 7.18 1v53A1 TYR 329 HE2 -0.01 -0.03 -0.06 -0.04 6.85 6.71 1v53A1 CYS 330 H 0.10 0.50 0.30 -0.55 8.50 8.85 1v53A1 CYS 330 HA 0.03 0.15 0.66 -0.75 4.58 4.65 1v53A1 CYS 330 HB2 0.00 -0.27 0.18 -0.04 2.97 2.84 1v53A1 CYS 330 HB3 0.00 0.13 -0.14 -0.04 2.97 2.92 1v53A1 THR 331 H 0.00 0.04 0.14 -0.55 8.28 7.92 1v53A1 THR 331 HA 0.01 0.43 1.09 -0.75 4.39 5.17 1v53A1 THR 331 HB -0.01 0.06 0.17 -0.04 4.32 4.51 1v53A1 THR 331 HG23 -0.00 0.02 -0.25 -0.04 1.22 0.95 1v53A1 GLY 332 H 0.01 0.07 -0.16 -0.55 8.43 7.80 1v53A1 GLY 332 HA2 0.00 0.06 0.26 -0.51 4.01 3.83 1v53A1 GLY 332 HA3 -0.00 0.23 0.75 -0.51 4.01 4.48 1v53A1 ASP 333 H -0.01 -0.07 -0.17 -0.55 8.40 7.61 1v53A1 ASP 333 HA -0.01 0.18 0.66 -0.75 4.63 4.71 1v53A1 ASP 333 HB2 -0.01 0.05 0.01 -0.04 2.71 2.71 1v53A1 ASP 333 HB3 -0.02 0.02 0.03 -0.04 2.70 2.68 1v53A1 LEU 334 H -0.01 -0.14 0.05 -0.55 8.37 7.73 1v53A1 LEU 334 HA 0.00 0.20 0.47 -0.75 4.35 4.26 1v53A1 LEU 334 HB2 -0.01 -0.13 0.02 -0.04 1.64 1.48 1v53A1 LEU 334 HB3 -0.01 0.14 -0.11 -0.04 1.64 1.62 1v53A1 LEU 334 HG -0.01 -0.16 -0.01 -0.04 1.64 1.42 1v53A1 LEU 334 HD13 -0.04 0.02 -0.06 -0.04 0.93 0.81 1v53A1 LEU 334 HD23 0.01 0.04 -0.18 -0.04 0.89 0.71 1v53A1 GLN 335 H 0.00 0.25 0.08 -0.55 8.47 8.26 1v53A1 GLN 335 HA -0.00 0.12 0.72 -0.75 4.36 4.44 1v53A1 GLN 335 HB2 0.00 0.03 0.05 -0.04 2.15 2.19 1v53A1 GLN 335 HB3 0.01 0.02 0.23 -0.04 2.02 2.23 1v53A1 GLN 335 HG2 0.00 0.01 0.00 -0.04 2.40 2.37 1v53A1 GLN 335 HG3 -0.00 0.02 -0.11 -0.04 2.39 2.26 1v53A1 GLN 335 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 1v53A1 GLN 335 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 1v53A1 VAL 336 H -0.01 0.17 -0.19 -0.55 8.24 7.66 1v53A1 VAL 336 HA -0.01 0.25 0.52 -0.75 4.13 4.15 1v53A1 VAL 336 HB -0.04 -0.02 -0.21 -0.04 2.12 1.81 1v53A1 VAL 336 HG13 -0.03 0.03 -0.10 -0.04 0.97 0.82 1v53A1 VAL 336 HG23 -0.02 0.01 -0.29 -0.04 0.95 0.61 1v53A1 ALA 337 H -0.01 0.31 0.24 -0.55 8.40 8.40 1v53A1 ALA 337 HA -0.02 -0.01 0.58 -0.75 4.34 4.14 1v53A1 ALA 337 HB3 -0.01 -0.00 0.17 -0.04 1.41 1.53 1v53A1 ASN 338 H -0.03 0.10 0.23 -0.55 8.53 8.29 1v53A1 ASN 338 HA -0.04 -0.04 0.32 -0.75 4.76 4.25 1v53A1 ASN 338 HB2 -0.07 0.31 0.33 -0.04 2.88 3.41 1v53A1 ASN 338 HB3 -0.06 -0.03 0.19 -0.04 2.79 2.85 1v53A1 ASN 338 HD21 -0.02 -0.07 -0.07 -0.04 7.03 6.83 1v53A1 ASN 338 HD22 -0.04 0.12 -0.06 -0.04 7.74 7.72 1v53A1 GLY 339 H -0.04 0.12 -0.07 -0.55 8.43 7.90 1v53A1 GLY 339 HA2 -0.09 0.29 0.25 -0.51 4.01 3.95 1v53A1 GLY 339 HA3 -0.04 -0.07 0.22 -0.51 4.01 3.61 1v53A1 LYS 340 H -0.11 0.63 0.32 -0.55 8.42 8.71 1v53A1 LYS 340 HA -0.00 0.07 0.84 -0.75 4.32 4.47 1v53A1 LYS 340 HB2 -0.42 0.06 0.08 -0.04 1.87 1.54 1v53A1 LYS 340 HB3 0.13 -0.07 -0.01 -0.04 1.79 1.80 1v53A1 LYS 340 HG2 -0.03 -0.09 -0.00 -0.04 1.46 1.30 1v53A1 LYS 340 HG3 -0.13 0.19 -0.33 -0.04 1.46 1.15 1v53A1 LYS 340 HD2 -0.12 -0.11 -0.03 -0.04 1.69 1.39 1v53A1 LYS 340 HD3 -0.11 -0.07 -0.01 -0.04 1.68 1.46 1v53A1 LYS 340 HE2 -0.31 0.26 0.08 -0.04 2.99 2.98 1v53A1 LYS 340 HE3 -0.99 -0.10 -0.11 -0.04 2.99 1.75 1v53A1 VAL 341 H 0.03 0.16 0.08 -0.55 8.24 7.96 1v53A1 VAL 341 HA 0.06 0.15 0.68 -0.75 4.13 4.26 1v53A1 VAL 341 HB 0.02 -0.01 0.10 -0.04 2.12 2.19 1v53A1 VAL 341 HG13 0.01 -0.04 -0.29 -0.04 0.97 0.61 1v53A1 VAL 341 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.83 1v53A1 VAL 342 H 0.06 0.64 0.46 -0.55 8.24 8.86 1v53A1 VAL 342 HA 0.02 0.17 0.88 -0.75 4.13 4.45 1v53A1 VAL 342 HB -0.05 -0.22 0.16 -0.04 2.12 1.96 1v53A1 VAL 342 HG13 0.00 0.04 -0.21 -0.04 0.97 0.76 1v53A1 VAL 342 HG23 -0.02 0.06 -0.13 -0.04 0.95 0.82 1v53A1 SER 343 H -0.02 0.04 0.20 -0.55 8.46 8.13 1v53A1 SER 343 HA -0.01 0.42 0.82 -0.75 4.49 4.97 1v53A1 SER 343 HB2 -0.01 -0.03 0.26 -0.04 3.95 4.12 1v53A1 SER 343 HB3 -0.01 0.12 0.13 -0.04 3.93 4.13 1v53A1 THR 344 H -0.01 0.61 0.35 -0.55 8.28 8.67 1v53A1 THR 344 HA -0.02 0.13 0.38 -0.75 4.39 4.13 1v53A1 THR 344 HB -0.01 -0.11 0.06 -0.04 4.32 4.22 1v53A1 THR 344 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 1v53A1 ILE 345 H -0.02 0.06 -0.18 -0.55 8.25 7.56 1v53A1 ILE 345 HA -0.03 0.16 0.54 -0.75 4.18 4.10 1v53A1 ILE 345 HB -0.02 -0.02 0.05 -0.04 1.89 1.85 1v53A1 ILE 345 HG12 -0.02 0.04 -0.04 -0.04 1.49 1.43 1v53A1 ILE 345 HG13 -0.02 -0.07 0.03 -0.04 1.21 1.11 1v53A1 ILE 345 HG23 -0.03 0.03 -0.10 -0.04 0.93 0.79 1v53A1 ILE 345 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.84 1v53A1 GLU 346 H -0.04 0.02 -0.13 -0.55 8.60 7.91 1v53A1 GLU 346 HA -0.06 0.09 0.41 -0.75 4.29 3.97 1v53A1 GLU 346 HB2 -0.05 -0.03 0.17 -0.04 2.09 2.14 1v53A1 GLU 346 HB3 -0.06 0.04 0.21 -0.04 1.99 2.15 1v53A1 GLU 346 HG2 -0.08 0.02 0.05 -0.04 2.34 2.29 1v53A1 GLU 346 HG3 -0.17 0.08 -0.14 -0.04 2.34 2.06 1v53A1 LEU 347 H -0.05 0.69 -0.20 -0.55 8.37 8.26 1v53A1 LEU 347 HA -0.10 0.06 0.28 -0.75 4.35 3.84 1v53A1 LEU 347 HB2 -0.02 0.09 -0.10 -0.04 1.64 1.56 1v53A1 LEU 347 HB3 -0.02 0.08 -0.03 -0.04 1.64 1.63 1v53A1 LEU 347 HG 0.00 -0.07 -0.16 -0.04 1.64 1.37 1v53A1 LEU 347 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 1v53A1 LEU 347 HD23 0.02 0.03 -0.14 -0.04 0.89 0.76 1v53A1 THR 348 H -0.04 0.25 -0.44 -0.55 8.28 7.50 1v53A1 THR 348 HA -0.03 0.04 0.48 -0.75 4.39 4.12 1v53A1 THR 348 HB -0.03 0.10 0.16 -0.04 4.32 4.51 1v53A1 THR 348 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 1v53A1 ASP 349 H -0.05 0.62 -0.05 -0.55 8.40 8.37 1v53A1 ASP 349 HA -0.04 0.02 0.40 -0.75 4.63 4.26 1v53A1 ASP 349 HB2 -0.06 0.15 0.20 -0.04 2.71 2.96 1v53A1 ASP 349 HB3 -0.05 -0.02 0.01 -0.04 2.70 2.60 1v53A1 ARG 350 H -0.09 0.50 -0.18 -0.55 8.46 8.14 1v53A1 ARG 350 HA -0.07 0.03 0.36 -0.75 4.34 3.91 1v53A1 ARG 350 HB2 -0.12 0.09 0.07 -0.04 1.90 1.90 1v53A1 ARG 350 HB3 -0.10 -0.00 0.01 -0.04 1.80 1.67 1v53A1 ARG 350 HG2 -0.21 -0.02 -0.00 -0.04 1.67 1.40 1v53A1 ARG 350 HG3 -0.20 0.10 0.02 -0.04 1.67 1.55 1v53A1 ARG 350 HD2 -0.54 -0.06 -0.12 -0.04 3.22 2.46 1v53A1 ARG 350 HD3 -0.76 0.04 -0.04 -0.04 3.22 2.42 1v53A1 LEU 351 H -0.04 0.26 -0.52 -0.55 8.37 7.52 1v53A1 LEU 351 HA -0.01 0.04 0.43 -0.75 4.35 4.05 1v53A1 LEU 351 HB2 -0.02 0.16 0.28 -0.04 1.64 2.02 1v53A1 LEU 351 HB3 -0.01 -0.03 -0.04 -0.04 1.64 1.52 1v53A1 LEU 351 HG -0.02 0.11 0.00 -0.04 1.64 1.69 1v53A1 LEU 351 HD13 -0.01 -0.05 -0.08 -0.04 0.93 0.75 1v53A1 LEU 351 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.70 1v53A1 ILE 352 H -0.02 0.60 0.08 -0.55 8.25 8.36 1v53A1 ILE 352 HA -0.01 0.02 0.34 -0.75 4.18 3.78 1v53A1 ILE 352 HB -0.02 0.04 0.03 -0.04 1.89 1.91 1v53A1 ILE 352 HG12 -0.01 -0.02 -0.06 -0.04 1.49 1.35 1v53A1 ILE 352 HG13 -0.02 0.14 0.08 -0.04 1.21 1.36 1v53A1 ILE 352 HG23 -0.01 0.00 -0.07 -0.04 0.93 0.81 1v53A1 ILE 352 HD13 -0.02 -0.03 -0.13 -0.04 0.88 0.66 1v53A1 GLU 353 H -0.02 0.32 -0.66 -0.55 8.60 7.69 1v53A1 GLU 353 HA -0.01 -0.01 0.37 -0.75 4.29 3.88 1v53A1 GLU 353 HB2 -0.03 0.05 0.05 -0.04 2.09 2.12 1v53A1 GLU 353 HB3 -0.02 0.20 0.12 -0.04 1.99 2.25 1v53A1 GLU 353 HG2 -0.01 0.04 -0.22 -0.04 2.34 2.12 1v53A1 GLU 353 HG3 -0.01 -0.08 -0.02 -0.04 2.34 2.19 1v53A1 LYS 354 H -0.01 0.41 -0.14 -0.55 8.42 8.13 1v53A1 LYS 354 HA 0.01 0.03 0.42 -0.75 4.32 4.02 1v53A1 LYS 354 HB2 0.01 0.13 0.19 -0.04 1.87 2.16 1v53A1 LYS 354 HB3 0.01 -0.10 0.08 -0.04 1.79 1.74 1v53A1 LYS 354 HG2 0.01 0.25 0.16 -0.04 1.46 1.84 1v53A1 LYS 354 HG3 0.02 -0.09 0.07 -0.04 1.46 1.41 1v53A1 LYS 354 HD2 0.02 -0.05 0.01 -0.04 1.69 1.64 1v53A1 LYS 354 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1v53A1 LYS 354 HE2 0.04 0.00 -0.05 -0.04 2.99 2.94 1v53A1 LYS 354 HE3 0.05 -0.06 -0.26 -0.04 2.99 2.68 1v53A1 LEU 355 H -0.00 0.24 -0.48 -0.55 8.37 7.59 1v53A1 LEU 355 HA 0.01 0.01 0.31 -0.75 4.35 3.92 1v53A1 LEU 355 HB2 -0.00 0.12 0.09 -0.04 1.64 1.81 1v53A1 LEU 355 HB3 0.00 -0.02 0.15 -0.04 1.64 1.73 1v53A1 LEU 355 HG 0.00 -0.03 -0.06 -0.04 1.64 1.51 1v53A1 LEU 355 HD13 0.00 0.03 -0.14 -0.04 0.93 0.78 1v53A1 LEU 355 HD23 -0.00 -0.05 0.00 -0.04 0.89 0.80 1v53A1 ASN 356 H 0.00 0.56 -0.85 -0.55 8.53 7.70 1v53A1 ASN 356 HA 0.00 0.01 0.12 -0.75 4.76 4.13 1v53A1 ASN 356 HB2 0.00 -0.10 0.06 -0.04 2.88 2.79 1v53A1 ASN 356 HB3 0.00 0.23 0.32 -0.04 2.79 3.29 1v53A1 ASN 356 HD21 -0.00 -0.04 -0.11 -0.04 7.03 6.83 1v53A1 ASN 356 HD22 -0.00 -0.00 -0.08 -0.04 7.74 7.62