============================================================================= 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. PHE 4 1.000 3.350 30.668 10.161 -99.200 -91.000 PHE 8 1.000 11.263 26.839 5.502 -99.200 -91.000 TYR 13 0.840 -2.515 16.105 3.526 -99.200 -91.000 HIS 17 0.900 -12.680 9.973 13.349 -99.200 -91.000 PHE 59 1.000 20.198 10.180 -6.932 -99.200 -91.000 PHE 89 1.000 17.355 28.103 5.700 -99.200 -91.000 PHE 101 1.000 12.104 26.798 29.393 -99.200 -91.000 PHE 115 1.000 13.241 43.718 35.139 -99.200 -91.000 PHE 119 1.000 13.121 33.176 32.684 -99.200 -91.000 HIS 121 0.900 23.649 29.941 34.242 -99.200 -91.000 TYR 155 0.840 -6.788 20.390 39.060 -99.200 -91.000 PHE 182 1.000 0.384 47.576 9.600 -99.200 -91.000 HIS 191 0.900 -0.495 34.584 11.779 -99.200 -91.000 PHE 202 1.000 4.441 35.978 21.398 -99.200 -91.000 PHE 208 1.000 -0.331 40.133 29.426 -99.200 -91.000 HIS 218 0.900 10.802 47.009 31.976 -99.200 -91.000 PHE 222 1.000 26.602 49.037 35.032 -99.200 -91.000 TYR 223 0.840 16.717 45.670 39.009 -99.200 -91.000 TYR 244 0.840 12.961 36.505 27.810 -99.200 -91.000 PHE 245 1.000 8.090 32.312 21.804 -99.200 -91.000 PHE 249 1.000 -0.005 25.891 24.616 -99.200 -91.000 HIS 254 0.900 -12.107 17.532 31.582 -99.200 -91.000 PHE 286 1.000 21.375 41.351 -4.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r53A1 MET 1 HA 0.03 -0.02 0.15 -0.75 4.52 3.93 1r53A1 MET 1 HB2 0.03 -0.01 0.07 -0.04 2.15 2.20 1r53A1 MET 1 HB3 0.03 -0.26 0.21 -0.04 2.03 1.97 1r53A1 MET 1 HG2 0.02 0.03 0.05 -0.04 2.63 2.69 1r53A1 MET 1 HG3 0.02 -0.01 0.04 -0.04 2.56 2.56 1r53A1 MET 1 HE3 0.01 -0.01 0.03 -0.04 2.10 2.09 1r53A1 SER 2 H 0.04 0.06 0.11 -0.55 8.46 8.13 1r53A1 SER 2 HA 0.06 0.27 0.69 -0.75 4.49 4.76 1r53A1 SER 2 HB2 0.05 -0.01 0.16 -0.04 3.95 4.11 1r53A1 SER 2 HB3 0.06 -0.07 0.23 -0.04 3.93 4.11 1r53A1 THR 3 H 0.07 0.11 -0.17 -0.55 8.28 7.74 1r53A1 THR 3 HA 0.10 0.36 1.17 -0.75 4.39 5.26 1r53A1 THR 3 HB 0.04 -0.02 0.04 -0.04 4.32 4.34 1r53A1 THR 3 HG23 0.03 0.01 -0.21 -0.04 1.22 1.00 1r53A1 PHE 4 H 0.19 0.57 0.34 -0.55 8.34 8.89 1r53A1 PHE 4 HA 0.06 0.14 0.88 -0.75 4.62 4.95 1r53A1 PHE 4 HB2 0.06 0.06 -0.11 -0.04 3.15 3.12 1r53A1 PHE 4 HB3 0.07 -0.06 0.10 -0.04 3.06 3.13 1r53A1 PHE 4 HD2 0.11 0.04 -0.12 -0.04 7.28 7.27 1r53A1 PHE 4 HE2 0.21 -0.02 -0.17 -0.04 7.38 7.36 1r53A1 PHE 4 HZ 0.05 0.02 -0.03 -0.04 7.32 7.32 1r53A1 GLY 5 H -0.65 0.11 0.09 -0.55 8.43 7.43 1r53A1 GLY 5 HA2 -0.35 -0.06 0.38 -0.51 4.01 3.48 1r53A1 GLY 5 HA3 -0.06 0.42 0.76 -0.51 4.01 4.62 1r53A1 LYS 6 H -0.07 -0.01 0.13 -0.55 8.42 7.93 1r53A1 LYS 6 HA -0.06 0.22 0.75 -0.75 4.32 4.48 1r53A1 LYS 6 HB2 -0.08 -0.01 0.00 -0.04 1.87 1.74 1r53A1 LYS 6 HB3 -0.04 -0.08 0.11 -0.04 1.79 1.75 1r53A1 LYS 6 HG2 -0.03 0.04 -0.18 -0.04 1.46 1.25 1r53A1 LYS 6 HG3 -0.05 0.01 -0.02 -0.04 1.46 1.37 1r53A1 LYS 6 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 1r53A1 LYS 6 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 1r53A1 LYS 6 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 1r53A1 LYS 6 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.92 1r53A1 LEU 7 H 0.01 -0.07 0.16 -0.55 8.37 7.92 1r53A1 LEU 7 HA -0.02 0.22 0.84 -0.75 4.35 4.64 1r53A1 LEU 7 HB2 0.05 -0.03 0.07 -0.04 1.64 1.68 1r53A1 LEU 7 HB3 0.01 0.07 -0.00 -0.04 1.64 1.67 1r53A1 LEU 7 HG 0.00 -0.10 -0.10 -0.04 1.64 1.41 1r53A1 LEU 7 HD13 0.02 0.01 -0.13 -0.04 0.93 0.78 1r53A1 LEU 7 HD23 -0.01 0.04 -0.07 -0.04 0.89 0.81 1r53A1 PHE 8 H 0.15 -0.08 0.12 -0.55 8.34 7.98 1r53A1 PHE 8 HA -0.04 0.28 0.77 -0.75 4.62 4.87 1r53A1 PHE 8 HB2 -0.01 0.03 -0.08 -0.04 3.15 3.05 1r53A1 PHE 8 HB3 0.04 -0.06 0.15 -0.04 3.06 3.14 1r53A1 PHE 8 HD2 -0.08 0.04 -0.23 -0.04 7.28 6.97 1r53A1 PHE 8 HE2 -0.10 0.01 -0.12 -0.04 7.38 7.14 1r53A1 PHE 8 HZ 0.02 -0.06 -0.22 -0.04 7.32 7.03 1r53A1 ARG 9 H -0.19 0.77 0.14 -0.55 8.46 8.63 1r53A1 ARG 9 HA 0.08 0.38 0.74 -0.75 4.34 4.79 1r53A1 ARG 9 HB2 -0.06 -0.01 -0.05 -0.04 1.90 1.73 1r53A1 ARG 9 HB3 -0.00 -0.04 -0.17 -0.04 1.80 1.55 1r53A1 ARG 9 HG2 -0.02 0.23 -0.53 -0.04 1.67 1.31 1r53A1 ARG 9 HG3 -0.02 -0.14 -0.86 -0.04 1.67 0.60 1r53A1 ARG 9 HD2 -0.02 -0.07 -0.17 -0.04 3.22 2.92 1r53A1 ARG 9 HD3 -0.03 0.12 -0.14 -0.04 3.22 3.13 1r53A1 VAL 10 H 0.17 0.60 0.36 -0.55 8.24 8.82 1r53A1 VAL 10 HA 0.05 0.31 0.82 -0.75 4.13 4.55 1r53A1 VAL 10 HB 0.14 -0.01 0.00 -0.04 2.12 2.21 1r53A1 VAL 10 HG13 0.18 0.01 -0.02 -0.04 0.97 1.10 1r53A1 VAL 10 HG23 0.07 -0.01 -0.24 -0.04 0.95 0.72 1r53A1 THR 11 H 0.05 0.57 0.32 -0.55 8.28 8.67 1r53A1 THR 11 HA 0.07 0.43 1.04 -0.75 4.39 5.18 1r53A1 THR 11 HB 0.05 -0.11 0.18 -0.04 4.32 4.40 1r53A1 THR 11 HG23 0.05 0.01 -0.11 -0.04 1.22 1.13 1r53A1 THR 12 H 0.07 0.54 0.30 -0.55 8.28 8.64 1r53A1 THR 12 HA 0.06 0.16 1.12 -0.75 4.39 4.97 1r53A1 THR 12 HB -0.02 -0.00 0.22 -0.04 4.32 4.48 1r53A1 THR 12 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.98 1r53A1 TYR 13 H -0.11 0.55 0.42 -0.55 8.29 8.60 1r53A1 TYR 13 HA 0.01 0.11 0.52 -0.75 4.56 4.44 1r53A1 TYR 13 HB2 0.00 -0.04 0.10 -0.04 3.06 3.08 1r53A1 TYR 13 HB3 0.00 0.09 -0.17 -0.04 2.98 2.86 1r53A1 TYR 13 HD2 0.00 0.04 -0.28 -0.04 7.15 6.87 1r53A1 TYR 13 HE2 0.00 0.04 -0.32 -0.04 6.85 6.53 1r53A1 GLY 14 H 0.14 0.10 0.06 -0.55 8.43 8.17 1r53A1 GLY 14 HA2 0.07 0.04 0.42 -0.51 4.01 4.04 1r53A1 GLY 14 HA3 -0.10 0.14 0.99 -0.51 4.01 4.52 1r53A1 GLU 15 H 0.04 0.07 -0.01 -0.55 8.60 8.15 1r53A1 GLU 15 HA -0.00 0.28 0.50 -0.75 4.29 4.31 1r53A1 GLU 15 HB2 0.04 -0.07 -0.10 -0.04 2.09 1.92 1r53A1 GLU 15 HB3 0.02 -0.05 0.11 -0.04 1.99 2.04 1r53A1 GLU 15 HG2 0.04 0.03 -0.00 -0.04 2.34 2.36 1r53A1 GLU 15 HG3 0.03 0.13 -0.02 -0.04 2.34 2.43 1r53A1 SER 16 H -0.04 0.19 0.25 -0.55 8.46 8.31 1r53A1 SER 16 HA -0.14 0.13 0.47 -0.75 4.49 4.19 1r53A1 SER 16 HB2 -0.44 0.03 0.07 -0.04 3.95 3.57 1r53A1 SER 16 HB3 -0.14 0.09 0.16 -0.04 3.93 4.00 1r53A1 HIS 17 H 0.03 0.01 -0.15 -0.55 8.41 7.76 1r53A1 HIS 17 HA 0.01 0.27 0.61 -0.75 4.63 4.76 1r53A1 HIS 17 HB2 0.01 0.00 0.14 -0.04 3.26 3.37 1r53A1 HIS 17 HB3 0.01 0.00 0.15 -0.04 3.20 3.31 1r53A1 HIS 17 HD2 0.00 -0.02 0.03 -0.04 6.97 6.94 1r53A1 HIS 17 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 1r53A1 CYS 18 H 0.03 0.44 -0.21 -0.55 8.50 8.21 1r53A1 CYS 18 HA 0.06 0.19 0.90 -0.75 4.58 4.98 1r53A1 CYS 18 HB2 0.06 -0.08 0.13 -0.04 2.97 3.04 1r53A1 CYS 18 HB3 0.06 -0.04 -0.14 -0.04 2.97 2.80 1r53A1 LYS 19 H 0.05 0.10 0.15 -0.55 8.42 8.17 1r53A1 LYS 19 HA 0.04 0.09 0.30 -0.75 4.32 3.99 1r53A1 LYS 19 HB2 0.04 -0.02 0.14 -0.04 1.87 1.99 1r53A1 LYS 19 HB3 0.04 0.00 -0.00 -0.04 1.79 1.79 1r53A1 LYS 19 HG2 0.03 0.03 0.05 -0.04 1.46 1.52 1r53A1 LYS 19 HG3 0.03 -0.00 0.08 -0.04 1.46 1.52 1r53A1 LYS 19 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 1r53A1 LYS 19 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 1r53A1 LYS 19 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1r53A1 LYS 19 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1r53A1 SER 20 H 0.11 0.16 -0.05 -0.55 8.46 8.13 1r53A1 SER 20 HA 0.04 0.13 0.43 -0.75 4.49 4.34 1r53A1 SER 20 HB2 0.09 0.03 -0.02 -0.04 3.95 4.00 1r53A1 SER 20 HB3 0.08 0.05 -0.09 -0.04 3.93 3.93 1r53A1 VAL 21 H -0.07 0.60 0.31 -0.55 8.24 8.53 1r53A1 VAL 21 HA -0.56 0.14 0.67 -0.75 4.13 3.63 1r53A1 VAL 21 HB -0.24 0.11 0.29 -0.04 2.12 2.25 1r53A1 VAL 21 HG13 -0.07 -0.02 -0.11 -0.04 0.97 0.73 1r53A1 VAL 21 HG23 -0.12 -0.01 -0.06 -0.04 0.95 0.72 1r53A1 GLY 22 H -1.01 0.59 0.34 -0.55 8.43 7.80 1r53A1 GLY 22 HA2 -0.21 -0.02 0.48 -0.51 4.01 3.76 1r53A1 GLY 22 HA3 -0.25 0.19 0.53 -0.51 4.01 3.97 1r53A1 CYS 23 H 0.06 0.56 0.42 -0.55 8.50 9.00 1r53A1 CYS 23 HA 0.13 0.23 0.81 -0.75 4.58 4.99 1r53A1 CYS 23 HB2 0.04 0.09 -0.02 -0.04 2.97 3.04 1r53A1 CYS 23 HB3 -0.00 -0.04 -0.17 -0.04 2.97 2.72 1r53A1 ILE 24 H 0.07 0.69 0.38 -0.55 8.25 8.84 1r53A1 ILE 24 HA 0.03 0.20 0.89 -0.75 4.18 4.54 1r53A1 ILE 24 HB 0.03 -0.01 0.11 -0.04 1.89 1.98 1r53A1 ILE 24 HG12 0.03 -0.02 -0.10 -0.04 1.49 1.36 1r53A1 ILE 24 HG13 0.08 -0.06 -0.35 -0.04 1.21 0.84 1r53A1 ILE 24 HG23 -0.01 -0.01 -0.29 -0.04 0.93 0.57 1r53A1 ILE 24 HD13 -0.00 0.00 -0.10 -0.04 0.88 0.74 1r53A1 VAL 25 H -0.02 0.65 0.23 -0.55 8.24 8.55 1r53A1 VAL 25 HA -0.05 0.37 1.11 -0.75 4.13 4.80 1r53A1 VAL 25 HB -0.06 -0.05 0.19 -0.04 2.12 2.15 1r53A1 VAL 25 HG13 -0.23 0.01 -0.14 -0.04 0.97 0.56 1r53A1 VAL 25 HG23 0.05 -0.00 -0.06 -0.04 0.95 0.90 1r53A1 ASP 26 H -0.17 0.78 0.31 -0.55 8.40 8.77 1r53A1 ASP 26 HA -0.14 0.05 0.71 -0.75 4.63 4.50 1r53A1 ASP 26 HB2 -0.07 -0.05 -0.22 -0.04 2.71 2.33 1r53A1 ASP 26 HB3 -0.09 0.04 -0.02 -0.04 2.70 2.59 1r53A1 GLY 27 H -0.17 0.18 0.07 -0.55 8.43 7.96 1r53A1 GLY 27 HA2 -0.15 0.02 0.29 -0.51 4.01 3.66 1r53A1 GLY 27 HA3 -0.22 0.44 0.77 -0.51 4.01 4.49 1r53A1 VAL 28 H -0.34 -0.01 -0.25 -0.55 8.24 7.10 1r53A1 VAL 28 HA -0.33 0.14 0.62 -0.75 4.13 3.80 1r53A1 VAL 28 HB -0.15 -0.06 0.01 -0.04 2.12 1.88 1r53A1 VAL 28 HG13 -0.03 0.06 -0.08 -0.04 0.97 0.87 1r53A1 VAL 28 HG23 -0.35 -0.02 -0.14 -0.04 0.95 0.40 1r53A1 PRO 29 HA -0.08 0.09 0.48 -0.51 4.44 4.43 1r53A1 PRO 29 HB2 0.01 0.15 -0.09 -0.04 2.28 2.30 1r53A1 PRO 29 HB3 -0.05 0.01 0.11 -0.04 2.02 2.06 1r53A1 PRO 29 HG2 -0.07 -0.06 0.06 -0.04 2.03 1.92 1r53A1 PRO 29 HG3 -0.18 0.05 0.07 -0.04 2.03 1.93 1r53A1 PRO 29 HD2 -0.43 0.01 0.27 -0.04 3.68 3.49 1r53A1 PRO 29 HD3 -0.35 0.19 0.19 -0.04 3.65 3.64 1r53A1 PRO 30 HA -0.01 -0.02 0.26 -0.51 4.44 4.16 1r53A1 PRO 30 HB2 -0.00 0.02 -0.07 -0.04 2.28 2.18 1r53A1 PRO 30 HB3 -0.02 0.12 -0.34 -0.04 2.02 1.74 1r53A1 PRO 30 HG2 -0.01 0.01 0.03 -0.04 2.03 2.02 1r53A1 PRO 30 HG3 -0.02 0.06 0.05 -0.04 2.03 2.07 1r53A1 PRO 30 HD2 -0.03 0.08 0.21 -0.04 3.68 3.90 1r53A1 PRO 30 HD3 -0.04 0.17 0.19 -0.04 3.65 3.92 1r53A1 GLY 31 H 0.01 0.68 0.28 -0.55 8.43 8.86 1r53A1 GLY 31 HA2 0.03 -0.01 0.30 -0.51 4.01 3.82 1r53A1 GLY 31 HA3 0.03 0.12 0.40 -0.51 4.01 4.05 1r53A1 MET 32 H 0.03 0.10 0.01 -0.55 8.47 8.07 1r53A1 MET 32 HA 0.06 0.15 0.77 -0.75 4.52 4.75 1r53A1 MET 32 HB2 0.10 0.08 -0.07 -0.04 2.15 2.21 1r53A1 MET 32 HB3 0.07 -0.03 0.03 -0.04 2.03 2.05 1r53A1 MET 32 HG2 0.08 0.21 -0.15 -0.04 2.63 2.73 1r53A1 MET 32 HG3 0.10 -0.02 0.03 -0.04 2.56 2.63 1r53A1 MET 32 HE3 0.12 0.01 -0.06 -0.04 2.10 2.13 1r53A1 SER 33 H 0.05 0.14 0.20 -0.55 8.46 8.30 1r53A1 SER 33 HA 0.04 0.30 0.74 -0.75 4.49 4.82 1r53A1 SER 33 HB2 0.04 -0.03 0.15 -0.04 3.95 4.07 1r53A1 SER 33 HB3 0.04 -0.02 0.08 -0.04 3.93 3.99 1r53A1 LEU 34 H 0.03 0.65 0.20 -0.55 8.37 8.71 1r53A1 LEU 34 HA 0.04 0.03 0.56 -0.75 4.35 4.23 1r53A1 LEU 34 HB2 0.05 0.15 -0.27 -0.04 1.64 1.52 1r53A1 LEU 34 HB3 0.03 -0.04 -0.12 -0.04 1.64 1.47 1r53A1 LEU 34 HG 0.03 -0.09 -0.35 -0.04 1.64 1.19 1r53A1 LEU 34 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 1r53A1 LEU 34 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.75 1r53A1 THR 35 H 0.03 0.20 0.16 -0.55 8.28 8.12 1r53A1 THR 35 HA 0.02 0.22 0.58 -0.75 4.39 4.45 1r53A1 THR 35 HB 0.02 -0.05 0.20 -0.04 4.32 4.45 1r53A1 THR 35 HG23 0.03 0.03 -0.12 -0.04 1.22 1.12 1r53A1 GLU 36 H 0.02 0.22 0.17 -0.55 8.60 8.46 1r53A1 GLU 36 HA 0.02 0.10 0.25 -0.75 4.29 3.90 1r53A1 GLU 36 HB2 0.01 -0.03 0.16 -0.04 2.09 2.19 1r53A1 GLU 36 HB3 0.01 0.13 0.09 -0.04 1.99 2.17 1r53A1 GLU 36 HG2 0.01 0.48 0.22 -0.04 2.34 3.01 1r53A1 GLU 36 HG3 0.01 -0.08 0.02 -0.04 2.34 2.25 1r53A1 ALA 37 H 0.02 0.04 -0.35 -0.55 8.40 7.56 1r53A1 ALA 37 HA 0.01 0.12 0.51 -0.75 4.34 4.24 1r53A1 ALA 37 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 1r53A1 ASP 38 H 0.02 0.32 -0.15 -0.55 8.40 8.05 1r53A1 ASP 38 HA 0.02 0.11 0.58 -0.75 4.63 4.59 1r53A1 ASP 38 HB2 0.03 0.09 0.03 -0.04 2.71 2.82 1r53A1 ASP 38 HB3 0.04 0.07 0.09 -0.04 2.70 2.85 1r53A1 ILE 39 H 0.02 0.21 -0.48 -0.55 8.25 7.45 1r53A1 ILE 39 HA 0.02 0.16 0.79 -0.75 4.18 4.40 1r53A1 ILE 39 HB 0.02 0.11 0.09 -0.04 1.89 2.06 1r53A1 ILE 39 HG12 0.03 0.08 -0.09 -0.04 1.49 1.47 1r53A1 ILE 39 HG13 0.03 0.00 -0.43 -0.04 1.21 0.78 1r53A1 ILE 39 HG23 0.02 -0.00 -0.07 -0.04 0.93 0.83 1r53A1 ILE 39 HD13 0.03 0.01 -0.19 -0.04 0.88 0.68 1r53A1 GLN 40 H 0.01 0.31 0.14 -0.55 8.47 8.38 1r53A1 GLN 40 HA 0.01 0.05 0.35 -0.75 4.36 4.01 1r53A1 GLN 40 HB2 0.01 0.08 0.18 -0.04 2.15 2.38 1r53A1 GLN 40 HB3 0.01 0.02 0.06 -0.04 2.02 2.06 1r53A1 GLN 40 HG2 0.00 -0.02 0.03 -0.04 2.40 2.37 1r53A1 GLN 40 HG3 0.00 -0.08 0.02 -0.04 2.39 2.29 1r53A1 GLN 40 HE21 0.00 0.96 0.30 -0.04 6.97 8.19 1r53A1 GLN 40 HE22 0.01 -0.17 0.07 -0.04 7.69 7.56 1r53A1 PRO 41 HA 0.00 0.07 0.36 -0.51 4.44 4.37 1r53A1 PRO 41 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 1r53A1 PRO 41 HB3 0.01 0.03 0.05 -0.04 2.02 2.06 1r53A1 PRO 41 HG2 0.01 0.09 0.04 -0.04 2.03 2.14 1r53A1 PRO 41 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 1r53A1 PRO 41 HD2 0.01 0.08 -0.46 -0.04 3.68 3.27 1r53A1 PRO 41 HD3 0.01 0.13 0.12 -0.04 3.65 3.86 1r53A1 GLN 42 H 0.01 0.24 -0.28 -0.55 8.47 7.89 1r53A1 GLN 42 HA 0.00 0.00 0.28 -0.75 4.36 3.89 1r53A1 GLN 42 HB2 0.01 0.00 0.05 -0.04 2.15 2.17 1r53A1 GLN 42 HB3 0.01 0.00 -0.06 -0.04 2.02 1.93 1r53A1 GLN 42 HG2 0.01 0.00 -0.03 -0.04 2.40 2.35 1r53A1 GLN 42 HG3 0.02 0.03 -0.03 -0.04 2.39 2.37 1r53A1 GLN 42 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.91 1r53A1 GLN 42 HE22 0.02 0.03 -0.05 -0.04 7.69 7.64 1r53A1 LEU 43 H 0.00 0.31 -0.22 -0.55 8.37 7.92 1r53A1 LEU 43 HA -0.01 0.03 0.44 -0.75 4.35 4.06 1r53A1 LEU 43 HB2 -0.00 0.11 0.11 -0.04 1.64 1.81 1r53A1 LEU 43 HB3 -0.01 -0.01 -0.08 -0.04 1.64 1.50 1r53A1 LEU 43 HG 0.00 0.07 -0.08 -0.04 1.64 1.60 1r53A1 LEU 43 HD13 -0.00 -0.02 -0.16 -0.04 0.93 0.70 1r53A1 LEU 43 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 1r53A1 THR 44 H -0.00 0.64 -0.02 -0.55 8.28 8.36 1r53A1 THR 44 HA -0.01 0.04 0.55 -0.75 4.39 4.22 1r53A1 THR 44 HB -0.00 0.14 0.12 -0.04 4.32 4.54 1r53A1 THR 44 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.11 1r53A1 ARG 45 H -0.00 0.29 -0.30 -0.55 8.46 7.90 1r53A1 ARG 45 HA -0.01 0.09 0.35 -0.75 4.34 4.02 1r53A1 ARG 45 HB2 -0.00 0.08 0.10 -0.04 1.90 2.04 1r53A1 ARG 45 HB3 -0.00 -0.03 0.05 -0.04 1.80 1.77 1r53A1 ARG 45 HG2 0.00 -0.02 0.00 -0.04 1.67 1.61 1r53A1 ARG 45 HG3 0.00 0.24 0.05 -0.04 1.67 1.92 1r53A1 ARG 45 HD2 0.00 -0.06 -0.08 -0.04 3.22 3.04 1r53A1 ARG 45 HD3 0.01 -0.05 -0.05 -0.04 3.22 3.08 1r53A1 ARG 46 H -0.01 0.31 -0.54 -0.55 8.46 7.67 1r53A1 ARG 46 HA -0.02 0.07 0.51 -0.75 4.34 4.14 1r53A1 ARG 46 HB2 -0.02 0.14 0.02 -0.04 1.90 2.00 1r53A1 ARG 46 HB3 -0.03 -0.07 0.07 -0.04 1.80 1.73 1r53A1 ARG 46 HG2 -0.02 -0.06 0.01 -0.04 1.67 1.55 1r53A1 ARG 46 HG3 -0.02 0.08 0.08 -0.04 1.67 1.77 1r53A1 ARG 46 HD2 -0.02 -0.14 -0.03 -0.04 3.22 2.98 1r53A1 ARG 46 HD3 -0.02 0.08 0.10 -0.04 3.22 3.34 1r53A1 ARG 47 H -0.01 0.44 -0.29 -0.55 8.46 8.05 1r53A1 ARG 47 HA -0.02 0.13 0.61 -0.75 4.34 4.31 1r53A1 ARG 47 HB2 -0.01 0.06 0.29 -0.04 1.90 2.20 1r53A1 ARG 47 HB3 -0.01 -0.04 0.06 -0.04 1.80 1.77 1r53A1 ARG 47 HG2 -0.01 0.02 -0.00 -0.04 1.67 1.63 1r53A1 ARG 47 HG3 -0.01 -0.02 -0.31 -0.04 1.67 1.28 1r53A1 ARG 47 HD2 -0.01 0.00 0.65 -0.04 3.22 3.82 1r53A1 ARG 47 HD3 -0.01 -0.03 0.07 -0.04 3.22 3.21 1r53A1 PRO 48 HA -0.01 0.17 0.10 -0.51 4.44 4.19 1r53A1 PRO 48 HB2 -0.01 -0.10 0.09 -0.04 2.28 2.22 1r53A1 PRO 48 HB3 -0.01 0.14 0.12 -0.04 2.02 2.23 1r53A1 PRO 48 HG2 -0.02 -0.04 -0.01 -0.04 2.03 1.92 1r53A1 PRO 48 HG3 -0.02 0.12 -0.18 -0.04 2.03 1.91 1r53A1 PRO 48 HD2 -0.01 0.02 0.07 -0.04 3.68 3.72 1r53A1 PRO 48 HD3 -0.02 0.26 -0.03 -0.04 3.65 3.82 1r53A1 ASP 61 HA -0.01 -0.09 0.14 -0.75 4.63 3.91 1r53A1 ASP 61 HB2 -0.01 -0.00 0.09 -0.04 2.71 2.75 1r53A1 ASP 61 HB3 -0.01 -0.00 0.19 -0.04 2.70 2.84 1r53A1 ARG 62 H -0.01 -0.03 0.00 -0.55 8.46 7.88 1r53A1 ARG 62 HA 0.00 0.20 0.85 -0.75 4.34 4.64 1r53A1 ARG 62 HB2 0.00 -0.19 0.17 -0.04 1.90 1.83 1r53A1 ARG 62 HB3 0.00 0.01 0.01 -0.04 1.80 1.78 1r53A1 ARG 62 HG2 0.00 0.06 -0.13 -0.04 1.67 1.55 1r53A1 ARG 62 HG3 -0.00 0.12 -0.37 -0.04 1.67 1.39 1r53A1 ARG 62 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.12 1r53A1 ARG 62 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.12 1r53A1 VAL 63 H 0.00 0.03 0.19 -0.55 8.24 7.91 1r53A1 VAL 63 HA 0.00 0.18 0.50 -0.75 4.13 4.06 1r53A1 VAL 63 HB 0.00 0.20 0.54 -0.04 2.12 2.82 1r53A1 VAL 63 HG13 0.01 -0.05 -0.23 -0.04 0.97 0.65 1r53A1 VAL 63 HG23 -0.00 -0.02 -0.31 -0.04 0.95 0.58 1r53A1 GLU 64 H 0.01 0.56 0.34 -0.55 8.60 8.97 1r53A1 GLU 64 HA 0.01 0.13 0.81 -0.75 4.29 4.49 1r53A1 GLU 64 HB2 0.01 0.08 0.06 -0.04 2.09 2.19 1r53A1 GLU 64 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 1r53A1 GLU 64 HG2 0.01 -0.04 0.03 -0.04 2.34 2.31 1r53A1 GLU 64 HG3 0.02 -0.05 0.02 -0.04 2.34 2.29 1r53A1 ILE 65 H 0.01 0.12 0.10 -0.55 8.25 7.93 1r53A1 ILE 65 HA 0.01 0.19 0.78 -0.75 4.18 4.41 1r53A1 ILE 65 HB 0.00 -0.06 0.16 -0.04 1.89 1.95 1r53A1 ILE 65 HG12 0.01 0.09 -0.07 -0.04 1.49 1.48 1r53A1 ILE 65 HG13 0.01 -0.07 -0.04 -0.04 1.21 1.07 1r53A1 ILE 65 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.78 1r53A1 ILE 65 HD13 0.01 -0.00 -0.19 -0.04 0.88 0.66 1r53A1 GLN 66 H 0.01 0.73 0.38 -0.55 8.47 9.05 1r53A1 GLN 66 HA -0.00 0.10 0.62 -0.75 4.36 4.32 1r53A1 GLN 66 HB2 0.01 -0.03 0.04 -0.04 2.15 2.13 1r53A1 GLN 66 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 1r53A1 GLN 66 HG2 0.03 0.10 -0.09 -0.04 2.40 2.40 1r53A1 GLN 66 HG3 0.03 -0.04 -0.13 -0.04 2.39 2.22 1r53A1 GLN 66 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1r53A1 GLN 66 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1r53A1 SER 67 H -0.01 0.31 0.17 -0.55 8.46 8.39 1r53A1 SER 67 HA -0.03 0.13 0.70 -0.75 4.49 4.53 1r53A1 SER 67 HB2 -0.03 -0.02 0.17 -0.04 3.95 4.04 1r53A1 SER 67 HB3 -0.02 0.09 -0.28 -0.04 3.93 3.67 1r53A1 GLY 68 H -0.04 0.17 0.16 -0.55 8.43 8.17 1r53A1 GLY 68 HA2 -0.04 -0.03 0.23 -0.51 4.01 3.65 1r53A1 GLY 68 HA3 -0.04 0.16 0.21 -0.51 4.01 3.84 1r53A1 THR 69 H -0.04 0.12 -0.37 -0.55 8.28 7.43 1r53A1 THR 69 HA -0.04 0.28 1.02 -0.75 4.39 4.90 1r53A1 THR 69 HB -0.02 -0.02 -0.04 -0.04 4.32 4.20 1r53A1 THR 69 HG23 -0.01 0.02 -0.26 -0.04 1.22 0.93 1r53A1 GLU 70 H -0.06 0.74 0.20 -0.55 8.60 8.93 1r53A1 GLU 70 HA -0.30 0.03 0.50 -0.75 4.29 3.78 1r53A1 GLU 70 HB2 -0.19 0.03 -0.22 -0.04 2.09 1.67 1r53A1 GLU 70 HB3 -0.20 0.04 -0.01 -0.04 1.99 1.78 1r53A1 GLU 70 HG2 -1.44 -0.02 -0.03 -0.04 2.34 0.81 1r53A1 GLU 70 HG3 -0.50 0.01 0.09 -0.04 2.34 1.90 1r53A1 PHE 71 H -0.31 0.16 0.11 -0.55 8.34 7.75 1r53A1 PHE 71 HA 0.01 0.02 0.37 -0.75 4.62 4.26 1r53A1 PHE 71 HB2 0.00 0.15 0.01 -0.04 3.15 3.27 1r53A1 PHE 71 HB3 0.01 0.02 0.17 -0.04 3.06 3.21 1r53A1 PHE 71 HD2 0.00 0.03 -0.02 -0.04 7.28 7.25 1r53A1 PHE 71 HE2 0.00 0.02 -0.01 -0.04 7.38 7.35 1r53A1 PHE 71 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 1r53A1 GLY 72 H 0.04 0.01 -0.24 -0.55 8.43 7.70 1r53A1 GLY 72 HA2 0.04 0.02 0.25 -0.51 4.01 3.81 1r53A1 GLY 72 HA3 0.07 0.05 0.18 -0.51 4.01 3.80 1r53A1 LYS 73 H 0.03 0.28 -0.31 -0.55 8.42 7.87 1r53A1 LYS 73 HA 0.04 0.30 0.85 -0.75 4.32 4.75 1r53A1 LYS 73 HB2 0.05 0.06 -0.05 -0.04 1.87 1.89 1r53A1 LYS 73 HB3 0.04 -0.06 -0.12 -0.04 1.79 1.61 1r53A1 LYS 73 HG2 0.05 -0.00 -0.44 -0.04 1.46 1.03 1r53A1 LYS 73 HG3 0.08 0.16 -0.10 -0.04 1.46 1.57 1r53A1 LYS 73 HD2 0.05 -0.03 -0.06 -0.04 1.69 1.61 1r53A1 LYS 73 HD3 0.04 0.08 -0.22 -0.04 1.68 1.54 1r53A1 LYS 73 HE2 0.04 -0.04 -0.06 -0.04 2.99 2.89 1r53A1 LYS 73 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.94 1r53A1 THR 74 H 0.02 0.36 0.26 -0.55 8.28 8.38 1r53A1 THR 74 HA -0.01 0.20 0.81 -0.75 4.39 4.63 1r53A1 THR 74 HB -0.02 -0.03 0.08 -0.04 4.32 4.30 1r53A1 THR 74 HG23 0.01 0.07 -0.03 -0.04 1.22 1.23 1r53A1 LEU 75 H -0.03 0.72 0.37 -0.55 8.37 8.88 1r53A1 LEU 75 HA -0.02 0.12 0.58 -0.75 4.35 4.27 1r53A1 LEU 75 HB2 -0.04 -0.05 0.02 -0.04 1.64 1.53 1r53A1 LEU 75 HB3 -0.03 0.01 0.01 -0.04 1.64 1.59 1r53A1 LEU 75 HG -0.05 -0.01 -0.34 -0.04 1.64 1.21 1r53A1 LEU 75 HD13 -0.07 -0.02 -0.22 -0.04 0.93 0.58 1r53A1 LEU 75 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.70 1r53A1 GLY 76 H -0.04 0.13 -0.06 -0.55 8.43 7.91 1r53A1 GLY 76 HA2 -0.07 0.36 0.23 -0.51 4.01 4.02 1r53A1 GLY 76 HA3 -0.04 0.11 0.70 -0.51 4.01 4.27 1r53A1 THR 77 H -0.05 -0.04 -0.05 -0.55 8.28 7.59 1r53A1 THR 77 HA -0.05 0.23 0.87 -0.75 4.39 4.68 1r53A1 THR 77 HB -0.04 0.05 0.13 -0.04 4.32 4.41 1r53A1 THR 77 HG23 -0.04 0.02 -0.16 -0.04 1.22 1.01 1r53A1 PRO 78 HA -0.07 0.25 0.54 -0.51 4.44 4.65 1r53A1 PRO 78 HB2 -0.03 -0.04 -0.02 -0.04 2.28 2.15 1r53A1 PRO 78 HB3 -0.04 0.03 -0.08 -0.04 2.02 1.89 1r53A1 PRO 78 HG2 -0.04 0.03 0.04 -0.04 2.03 2.02 1r53A1 PRO 78 HG3 -0.05 0.06 0.03 -0.04 2.03 2.03 1r53A1 PRO 78 HD2 -0.04 0.06 0.18 -0.04 3.68 3.84 1r53A1 PRO 78 HD3 -0.05 0.17 0.21 -0.04 3.65 3.94 1r53A1 ILE 79 H -0.06 0.68 0.31 -0.55 8.25 8.64 1r53A1 ILE 79 HA -0.02 0.20 0.63 -0.75 4.18 4.23 1r53A1 ILE 79 HB -0.03 -0.05 0.23 -0.04 1.89 2.00 1r53A1 ILE 79 HG12 -0.03 -0.03 -0.01 -0.04 1.49 1.37 1r53A1 ILE 79 HG13 -0.06 0.15 0.06 -0.04 1.21 1.32 1r53A1 ILE 79 HG23 -0.00 0.02 -0.10 -0.04 0.93 0.81 1r53A1 ILE 79 HD13 -0.04 -0.02 -0.02 -0.04 0.88 0.76 1r53A1 ALA 80 H -0.01 0.15 0.05 -0.55 8.40 8.05 1r53A1 ALA 80 HA 0.03 0.35 1.06 -0.75 4.34 5.03 1r53A1 ALA 80 HB3 0.02 -0.01 0.05 -0.04 1.41 1.44 1r53A1 MET 81 H 0.05 0.67 0.39 -0.55 8.47 9.04 1r53A1 MET 81 HA 0.02 0.19 0.81 -0.75 4.52 4.79 1r53A1 MET 81 HB2 0.02 0.02 0.03 -0.04 2.15 2.18 1r53A1 MET 81 HB3 0.01 -0.01 -0.11 -0.04 2.03 1.88 1r53A1 MET 81 HG2 0.01 -0.05 -0.16 -0.04 2.63 2.39 1r53A1 MET 81 HG3 0.02 0.04 -0.31 -0.04 2.56 2.27 1r53A1 MET 81 HE3 0.02 -0.00 -0.16 -0.04 2.10 1.92 1r53A1 MET 82 H 0.03 0.44 0.27 -0.55 8.47 8.66 1r53A1 MET 82 HA 0.01 0.27 0.92 -0.75 4.52 4.97 1r53A1 MET 82 HB2 0.18 0.04 -0.04 -0.04 2.15 2.30 1r53A1 MET 82 HB3 0.08 -0.01 -0.12 -0.04 2.03 1.93 1r53A1 MET 82 HG2 0.04 -0.09 -0.15 -0.04 2.63 2.39 1r53A1 MET 82 HG3 0.07 0.01 -0.19 -0.04 2.56 2.41 1r53A1 MET 82 HE3 0.04 -0.00 -0.08 -0.04 2.10 2.02 1r53A1 ILE 83 H -0.04 0.82 0.36 -0.55 8.25 8.84 1r53A1 ILE 83 HA -0.00 -0.04 0.79 -0.75 4.18 4.17 1r53A1 ILE 83 HB -0.05 0.03 0.13 -0.04 1.89 1.96 1r53A1 ILE 83 HG12 -0.02 0.06 -0.12 -0.04 1.49 1.37 1r53A1 ILE 83 HG13 -0.01 -0.06 -0.01 -0.04 1.21 1.09 1r53A1 ILE 83 HG23 -0.02 0.03 -0.02 -0.04 0.93 0.88 1r53A1 ILE 83 HD13 -0.04 -0.05 -0.37 -0.04 0.88 0.38 1r53A1 LYS 84 H 0.01 0.07 0.13 -0.55 8.42 8.07 1r53A1 LYS 84 HA 0.02 0.13 0.59 -0.75 4.32 4.31 1r53A1 LYS 84 HB2 0.01 0.00 0.12 -0.04 1.87 1.96 1r53A1 LYS 84 HB3 0.02 0.08 0.13 -0.04 1.79 1.97 1r53A1 LYS 84 HG2 0.03 0.04 0.05 -0.04 1.46 1.54 1r53A1 LYS 84 HG3 0.02 -0.10 0.06 -0.04 1.46 1.39 1r53A1 LYS 84 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 1r53A1 LYS 84 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 1r53A1 LYS 84 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1r53A1 LYS 84 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1r53A1 ASN 85 H 0.02 0.45 0.16 -0.55 8.53 8.62 1r53A1 ASN 85 HA 0.01 0.20 0.16 -0.75 4.76 4.38 1r53A1 ASN 85 HB2 -0.00 0.15 0.09 -0.04 2.88 3.07 1r53A1 ASN 85 HB3 -0.00 0.02 0.11 -0.04 2.79 2.88 1r53A1 ASN 85 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.93 1r53A1 ASN 85 HD22 0.01 0.04 -0.07 -0.04 7.74 7.68 1r53A1 ARG 127 HA -0.01 0.07 0.38 -0.75 4.34 4.03 1r53A1 ARG 127 HB2 -0.01 0.00 -0.01 -0.04 1.90 1.85 1r53A1 ARG 127 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.83 1r53A1 ARG 127 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 1r53A1 ARG 127 HG3 0.00 -0.05 0.06 -0.04 1.67 1.65 1r53A1 ARG 127 HD2 0.00 0.03 -0.01 -0.04 3.22 3.21 1r53A1 ARG 127 HD3 0.01 0.03 -0.01 -0.04 3.22 3.20 1r53A1 GLU 128 H -0.03 0.28 0.19 -0.55 8.60 8.49 1r53A1 GLU 128 HA -0.04 0.20 0.81 -0.75 4.29 4.51 1r53A1 GLU 128 HB2 -0.05 0.12 -0.14 -0.04 2.09 1.98 1r53A1 GLU 128 HB3 -0.07 -0.02 0.05 -0.04 1.99 1.91 1r53A1 GLU 128 HG2 -0.07 0.04 -0.03 -0.04 2.34 2.24 1r53A1 GLU 128 HG3 -0.05 -0.42 -0.01 -0.04 2.34 1.81 1r53A1 THR 129 H -0.04 0.23 0.13 -0.55 8.28 8.05 1r53A1 THR 129 HA -0.03 0.17 0.58 -0.75 4.39 4.35 1r53A1 THR 129 HB -0.03 -0.03 0.13 -0.04 4.32 4.36 1r53A1 THR 129 HG23 -0.02 0.04 -0.07 -0.04 1.22 1.14 1r53A1 ILE 130 H -0.05 0.16 -0.16 -0.55 8.25 7.64 1r53A1 ILE 130 HA -0.03 0.12 0.38 -0.75 4.18 3.89 1r53A1 ILE 130 HB -0.07 0.01 0.04 -0.04 1.89 1.83 1r53A1 ILE 130 HG12 -0.03 0.02 -0.03 -0.04 1.49 1.41 1r53A1 ILE 130 HG13 -0.04 0.01 -0.01 -0.04 1.21 1.13 1r53A1 ILE 130 HG23 -0.06 0.00 -0.27 -0.04 0.93 0.56 1r53A1 ILE 130 HD13 -0.04 0.03 -0.03 -0.04 0.88 0.79 1r53A1 GLY 131 H -0.08 0.21 -0.15 -0.55 8.43 7.86 1r53A1 GLY 131 HA2 -0.04 -0.00 0.27 -0.51 4.01 3.73 1r53A1 GLY 131 HA3 -0.06 0.19 0.15 -0.51 4.01 3.78 1r53A1 ARG 132 H -0.03 0.16 -0.35 -0.55 8.46 7.68 1r53A1 ARG 132 HA -0.01 0.05 0.43 -0.75 4.34 4.06 1r53A1 ARG 132 HB2 -0.03 0.21 0.08 -0.04 1.90 2.12 1r53A1 ARG 132 HB3 -0.05 -0.00 -0.09 -0.04 1.80 1.62 1r53A1 ARG 132 HG2 -0.07 0.02 -0.04 -0.04 1.67 1.54 1r53A1 ARG 132 HG3 -0.04 -0.08 0.00 -0.04 1.67 1.52 1r53A1 ARG 132 HD2 -0.04 -0.04 0.03 -0.04 3.22 3.14 1r53A1 ARG 132 HD3 -0.06 0.03 -0.04 -0.04 3.22 3.10 1r53A1 VAL 133 H -0.02 0.41 -0.19 -0.55 8.24 7.89 1r53A1 VAL 133 HA 0.00 0.05 0.33 -0.75 4.13 3.76 1r53A1 VAL 133 HB -0.01 0.05 0.09 -0.04 2.12 2.21 1r53A1 VAL 133 HG13 -0.00 0.01 -0.32 -0.04 0.97 0.62 1r53A1 VAL 133 HG23 -0.01 0.06 -0.13 -0.04 0.95 0.83 1r53A1 ALA 134 H -0.00 0.69 -0.04 -0.55 8.40 8.50 1r53A1 ALA 134 HA 0.02 0.03 0.37 -0.75 4.34 4.01 1r53A1 ALA 134 HB3 0.00 -0.00 -0.01 -0.04 1.41 1.36 1r53A1 SER 135 H 0.03 0.62 -0.23 -0.55 8.46 8.34 1r53A1 SER 135 HA 0.10 -0.02 0.32 -0.75 4.49 4.13 1r53A1 SER 135 HB2 0.16 -0.05 -0.02 -0.04 3.95 4.00 1r53A1 SER 135 HB3 0.07 -0.03 0.00 -0.04 3.93 3.93 1r53A1 GLY 136 H 0.05 0.52 -0.32 -0.55 8.43 8.13 1r53A1 GLY 136 HA2 0.05 -0.02 0.36 -0.51 4.01 3.89 1r53A1 GLY 136 HA3 0.03 0.07 0.36 -0.51 4.01 3.95 1r53A1 ALA 137 H 0.05 0.49 -0.25 -0.55 8.40 8.14 1r53A1 ALA 137 HA 0.04 -0.01 0.46 -0.75 4.34 4.07 1r53A1 ALA 137 HB3 0.04 0.09 0.18 -0.04 1.41 1.67 1r53A1 ILE 138 H 0.10 0.33 -0.26 -0.55 8.25 7.87 1r53A1 ILE 138 HA 0.12 0.03 0.46 -0.75 4.18 4.04 1r53A1 ILE 138 HB 0.24 0.15 0.12 -0.04 1.89 2.36 1r53A1 ILE 138 HG12 0.08 -0.05 -0.07 -0.04 1.49 1.41 1r53A1 ILE 138 HG13 0.09 0.18 0.04 -0.04 1.21 1.47 1r53A1 ILE 138 HG23 0.20 -0.01 -0.12 -0.04 0.93 0.96 1r53A1 ILE 138 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.80 1r53A1 ALA 139 H 0.16 0.53 -0.02 -0.55 8.40 8.51 1r53A1 ALA 139 HA -0.16 -0.01 0.41 -0.75 4.34 3.82 1r53A1 ALA 139 HB3 -0.20 0.07 -0.12 -0.04 1.41 1.12 1r53A1 GLU 140 H 0.04 0.69 -0.27 -0.55 8.60 8.51 1r53A1 GLU 140 HA -0.00 -0.01 0.39 -0.75 4.29 3.92 1r53A1 GLU 140 HB2 0.02 0.13 0.10 -0.04 2.09 2.30 1r53A1 GLU 140 HB3 0.03 0.09 0.10 -0.04 1.99 2.17 1r53A1 GLU 140 HG2 0.01 -0.02 -0.08 -0.04 2.34 2.21 1r53A1 GLU 140 HG3 0.01 -0.04 0.02 -0.04 2.34 2.30 1r53A1 LYS 141 H 0.07 0.52 -0.07 -0.55 8.42 8.38 1r53A1 LYS 141 HA 0.04 0.01 0.63 -0.75 4.32 4.23 1r53A1 LYS 141 HB2 0.07 0.12 0.22 -0.04 1.87 2.23 1r53A1 LYS 141 HB3 0.11 0.05 0.12 -0.04 1.79 2.03 1r53A1 LYS 141 HG2 0.06 -0.06 0.06 -0.04 1.46 1.48 1r53A1 LYS 141 HG3 0.04 -0.04 0.11 -0.04 1.46 1.53 1r53A1 LYS 141 HD2 0.05 -0.06 0.07 -0.04 1.69 1.71 1r53A1 LYS 141 HD3 0.07 0.10 0.06 -0.04 1.68 1.86 1r53A1 LYS 141 HE2 0.05 -0.03 0.06 -0.04 2.99 3.02 1r53A1 LYS 141 HE3 0.04 -0.04 0.04 -0.04 2.99 2.98 1r53A1 PHE 142 H 0.22 0.64 -0.06 -0.55 8.34 8.60 1r53A1 PHE 142 HA 0.05 -0.02 0.43 -0.75 4.62 4.32 1r53A1 PHE 142 HB2 0.14 -0.03 0.10 -0.04 3.15 3.32 1r53A1 PHE 142 HB3 0.02 0.09 0.18 -0.04 3.06 3.31 1r53A1 PHE 142 HD2 -0.02 -0.02 0.04 -0.04 7.28 7.24 1r53A1 PHE 142 HE2 0.04 0.01 0.03 -0.04 7.38 7.41 1r53A1 PHE 142 HZ 0.05 0.00 -0.01 -0.04 7.32 7.32 1r53A1 LEU 143 H -0.04 0.59 -0.20 -0.55 8.37 8.17 1r53A1 LEU 143 HA -0.43 0.04 0.28 -0.75 4.35 3.48 1r53A1 LEU 143 HB2 -0.07 0.10 0.06 -0.04 1.64 1.69 1r53A1 LEU 143 HB3 -0.11 -0.07 -0.07 -0.04 1.64 1.35 1r53A1 LEU 143 HG -0.08 0.07 0.01 -0.04 1.64 1.60 1r53A1 LEU 143 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 1r53A1 LEU 143 HD23 -0.11 -0.02 -0.24 -0.04 0.89 0.48 1r53A1 ALA 144 H -0.05 0.55 -0.11 -0.55 8.40 8.24 1r53A1 ALA 144 HA -0.04 0.03 0.52 -0.75 4.34 4.10 1r53A1 ALA 144 HB3 -0.01 0.00 0.18 -0.04 1.41 1.54 1r53A1 GLN 145 H -0.04 0.57 -0.03 -0.55 8.47 8.43 1r53A1 GLN 145 HA -0.02 -0.00 0.43 -0.75 4.36 4.02 1r53A1 GLN 145 HB2 -0.00 0.12 0.21 -0.04 2.15 2.43 1r53A1 GLN 145 HB3 0.01 -0.05 0.05 -0.04 2.02 1.99 1r53A1 GLN 145 HG2 0.02 -0.07 0.07 -0.04 2.40 2.37 1r53A1 GLN 145 HG3 0.03 0.22 0.12 -0.04 2.39 2.73 1r53A1 GLN 145 HE21 0.05 -0.10 0.08 -0.04 6.97 6.96 1r53A1 GLN 145 HE22 0.04 -0.01 0.05 -0.04 7.69 7.73 1r53A1 ASN 146 H -0.22 0.55 -0.03 -0.55 8.53 8.28 1r53A1 ASN 146 HA -0.07 0.07 0.39 -0.75 4.76 4.39 1r53A1 ASN 146 HB2 -0.61 0.14 0.14 -0.04 2.88 2.51 1r53A1 ASN 146 HB3 -0.18 -0.04 0.21 -0.04 2.79 2.74 1r53A1 ASN 146 HD21 0.10 -0.03 -0.00 -0.04 7.03 7.06 1r53A1 ASN 146 HD22 0.02 0.00 0.04 -0.04 7.74 7.76 1r53A1 SER 147 H -0.09 0.15 -0.71 -0.55 8.46 7.27 1r53A1 SER 147 HA -0.05 -0.01 0.43 -0.75 4.49 4.11 1r53A1 SER 147 HB2 -0.06 0.02 0.12 -0.04 3.95 3.99 1r53A1 SER 147 HB3 -0.10 0.14 0.01 -0.04 3.93 3.93 1r53A1 ASN 148 H -0.05 0.60 0.24 -0.55 8.53 8.77 1r53A1 ASN 148 HA -0.03 0.02 0.43 -0.75 4.76 4.43 1r53A1 ASN 148 HB2 -0.02 -0.06 0.05 -0.04 2.88 2.81 1r53A1 ASN 148 HB3 -0.02 0.13 0.28 -0.04 2.79 3.13 1r53A1 ASN 148 HD21 -0.01 -0.09 0.03 -0.04 7.03 6.92 1r53A1 ASN 148 HD22 -0.02 0.06 0.10 -0.04 7.74 7.84 1r53A1 VAL 149 H -0.05 0.13 -0.36 -0.55 8.24 7.40 1r53A1 VAL 149 HA -0.02 0.29 0.54 -0.75 4.13 4.18 1r53A1 VAL 149 HB -0.05 -0.04 -0.11 -0.04 2.12 1.88 1r53A1 VAL 149 HG13 -0.01 -0.04 -0.29 -0.04 0.97 0.58 1r53A1 VAL 149 HG23 -0.03 -0.00 -0.17 -0.04 0.95 0.70 1r53A1 GLU 150 H -0.00 0.51 0.29 -0.55 8.60 8.85 1r53A1 GLU 150 HA -0.00 0.13 0.84 -0.75 4.29 4.51 1r53A1 GLU 150 HB2 -0.01 -0.05 0.13 -0.04 2.09 2.12 1r53A1 GLU 150 HB3 -0.00 -0.03 -0.09 -0.04 1.99 1.83 1r53A1 GLU 150 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 1r53A1 GLU 150 HG3 -0.01 0.18 -0.17 -0.04 2.34 2.30 1r53A1 ILE 151 H 0.01 0.22 0.10 -0.55 8.25 8.04 1r53A1 ILE 151 HA 0.03 0.32 0.95 -0.75 4.18 4.73 1r53A1 ILE 151 HB 0.03 -0.03 0.12 -0.04 1.89 1.97 1r53A1 ILE 151 HG12 0.05 0.02 -0.19 -0.04 1.49 1.33 1r53A1 ILE 151 HG13 0.02 -0.06 -0.36 -0.04 1.21 0.77 1r53A1 ILE 151 HG23 0.05 0.01 -0.14 -0.04 0.93 0.81 1r53A1 ILE 151 HD13 0.03 0.01 -0.13 -0.04 0.88 0.74 1r53A1 VAL 152 H 0.04 0.72 0.28 -0.55 8.24 8.73 1r53A1 VAL 152 HA 0.05 0.08 0.88 -0.75 4.13 4.38 1r53A1 VAL 152 HB 0.09 0.01 0.00 -0.04 2.12 2.18 1r53A1 VAL 152 HG13 0.07 -0.02 -0.42 -0.04 0.97 0.56 1r53A1 VAL 152 HG23 0.01 0.05 -0.29 -0.04 0.95 0.67 1r53A1 ALA 153 H 0.06 0.15 0.12 -0.55 8.40 8.19 1r53A1 ALA 153 HA -0.10 0.31 1.20 -0.75 4.34 5.00 1r53A1 ALA 153 HB3 -0.04 -0.01 -0.01 -0.04 1.41 1.31 1r53A1 PHE 154 H -0.42 0.62 0.39 -0.55 8.34 8.38 1r53A1 PHE 154 HA -0.01 0.15 0.65 -0.75 4.62 4.65 1r53A1 PHE 154 HB2 -0.00 0.13 0.19 -0.04 3.15 3.43 1r53A1 PHE 154 HB3 -0.01 0.04 -0.06 -0.04 3.06 2.99 1r53A1 PHE 154 HD2 -0.00 0.05 -0.43 -0.04 7.28 6.86 1r53A1 PHE 154 HE2 0.03 -0.01 -0.15 -0.04 7.38 7.21 1r53A1 PHE 154 HZ -0.00 -0.04 -0.18 -0.04 7.32 7.06 1r53A1 VAL 155 H 0.14 0.64 0.30 -0.55 8.24 8.78 1r53A1 VAL 155 HA 0.01 0.15 0.90 -0.75 4.13 4.44 1r53A1 VAL 155 HB 0.07 0.05 -0.06 -0.04 2.12 2.14 1r53A1 VAL 155 HG13 0.04 -0.03 -0.14 -0.04 0.97 0.80 1r53A1 VAL 155 HG23 0.01 0.01 -0.04 -0.04 0.95 0.90 1r53A1 THR 156 H 0.02 0.52 0.30 -0.55 8.28 8.58 1r53A1 THR 156 HA 0.11 0.15 0.88 -0.75 4.39 4.79 1r53A1 THR 156 HB 0.03 -0.02 0.04 -0.04 4.32 4.33 1r53A1 THR 156 HG23 0.12 0.02 -0.23 -0.04 1.22 1.09 1r53A1 GLN 157 H 0.04 0.32 0.22 -0.55 8.47 8.50 1r53A1 GLN 157 HA 0.03 0.34 0.68 -0.75 4.36 4.65 1r53A1 GLN 157 HB2 0.01 0.07 -0.15 -0.04 2.15 2.04 1r53A1 GLN 157 HB3 0.02 -0.21 0.04 -0.04 2.02 1.83 1r53A1 GLN 157 HG2 0.02 -0.04 -0.32 -0.04 2.40 2.02 1r53A1 GLN 157 HG3 0.02 0.16 -0.31 -0.04 2.39 2.21 1r53A1 GLN 157 HE21 -0.01 -0.10 -0.13 -0.04 6.97 6.70 1r53A1 GLN 157 HE22 0.01 0.55 -0.08 -0.04 7.69 8.14 1r53A1 ILE 158 H 0.03 0.52 0.15 -0.55 8.25 8.40 1r53A1 ILE 158 HA 0.04 0.24 0.66 -0.75 4.18 4.36 1r53A1 ILE 158 HB 0.04 -0.10 0.19 -0.04 1.89 1.99 1r53A1 ILE 158 HG12 0.03 -0.11 -0.37 -0.04 1.49 1.01 1r53A1 ILE 158 HG13 0.03 -0.01 -0.03 -0.04 1.21 1.16 1r53A1 ILE 158 HG23 0.05 0.02 -0.03 -0.04 0.93 0.93 1r53A1 ILE 158 HD13 0.02 0.04 0.09 -0.04 0.88 0.99 1r53A1 GLY 159 H 0.03 0.52 0.04 -0.55 8.43 8.47 1r53A1 GLY 159 HA2 0.01 -0.00 0.30 -0.51 4.01 3.81 1r53A1 GLY 159 HA3 0.08 -0.01 0.38 -0.51 4.01 3.95 1r53A1 GLU 160 H 0.08 0.12 0.20 -0.55 8.60 8.45 1r53A1 GLU 160 HA 0.03 0.11 0.43 -0.75 4.29 4.10 1r53A1 GLU 160 HB2 0.05 0.01 0.08 -0.04 2.09 2.19 1r53A1 GLU 160 HB3 0.03 -0.00 0.10 -0.04 1.99 2.08 1r53A1 GLU 160 HG2 0.03 0.03 -0.00 -0.04 2.34 2.36 1r53A1 GLU 160 HG3 0.07 -0.05 0.03 -0.04 2.34 2.34 1r53A1 ILE 161 H 0.04 0.55 -0.24 -0.55 8.25 8.05 1r53A1 ILE 161 HA 0.02 0.09 0.68 -0.75 4.18 4.22 1r53A1 ILE 161 HB 0.03 0.02 0.10 -0.04 1.89 2.01 1r53A1 ILE 161 HG12 0.04 -0.01 0.02 -0.04 1.49 1.50 1r53A1 ILE 161 HG13 0.03 0.05 -0.25 -0.04 1.21 1.00 1r53A1 ILE 161 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.68 1r53A1 ILE 161 HD13 0.02 0.00 -0.15 -0.04 0.88 0.72 1r53A1 LYS 162 H 0.01 0.20 0.13 -0.55 8.42 8.21 1r53A1 LYS 162 HA 0.01 0.23 0.93 -0.75 4.32 4.73 1r53A1 LYS 162 HB2 0.00 -0.07 0.07 -0.04 1.87 1.83 1r53A1 LYS 162 HB3 -0.01 0.11 -0.12 -0.04 1.79 1.74 1r53A1 LYS 162 HG2 -0.00 0.03 -0.12 -0.04 1.46 1.32 1r53A1 LYS 162 HG3 0.01 0.03 -0.34 -0.04 1.46 1.11 1r53A1 LYS 162 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.58 1r53A1 LYS 162 HD3 -0.01 -0.04 -0.07 -0.04 1.68 1.52 1r53A1 LYS 162 HE2 -0.01 0.01 -0.11 -0.04 2.99 2.84 1r53A1 LYS 162 HE3 -0.00 0.05 -0.08 -0.04 2.99 2.91 1r53A1 MET 163 H 0.02 0.51 0.11 -0.55 8.47 8.57 1r53A1 MET 163 HA 0.02 -0.03 0.62 -0.75 4.52 4.38 1r53A1 MET 163 HB2 0.06 -0.01 0.06 -0.04 2.15 2.22 1r53A1 MET 163 HB3 0.06 0.06 0.07 -0.04 2.03 2.17 1r53A1 MET 163 HG2 0.06 0.08 -0.05 -0.04 2.63 2.67 1r53A1 MET 163 HG3 0.06 -0.12 0.00 -0.04 2.56 2.46 1r53A1 MET 163 HE3 0.15 -0.01 -0.10 -0.04 2.10 2.11 1r53A1 ASN 164 H 0.00 0.08 0.07 -0.55 8.53 8.14 1r53A1 ASN 164 HA -0.06 0.00 0.60 -0.75 4.76 4.54 1r53A1 ASN 164 HB2 0.01 0.00 0.13 -0.04 2.88 2.97 1r53A1 ASN 164 HB3 -0.02 0.00 0.05 -0.04 2.79 2.78 1r53A1 ASN 164 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 1r53A1 ASN 164 HD22 0.02 -0.03 0.03 -0.04 7.74 7.71 1r53A1 ARG 165 H -0.21 0.18 0.04 -0.55 8.46 7.91 1r53A1 ARG 165 HA -1.40 0.18 0.51 -0.75 4.34 2.87 1r53A1 ARG 165 HB2 -1.07 0.02 0.05 -0.04 1.90 0.85 1r53A1 ARG 165 HB3 -0.44 0.09 -0.19 -0.04 1.80 1.22 1r53A1 ARG 165 HG2 -0.17 0.13 -0.09 -0.04 1.67 1.50 1r53A1 ARG 165 HG3 -0.23 -0.06 -0.06 -0.04 1.67 1.28 1r53A1 ARG 165 HD2 -0.10 -0.00 -0.11 -0.04 3.22 2.97 1r53A1 ARG 165 HD3 -0.07 0.03 -0.13 -0.04 3.22 3.00 1r53A1 ASP 166 H -0.22 0.06 -0.08 -0.55 8.40 7.61 1r53A1 ASP 166 HA -0.05 0.09 0.46 -0.75 4.63 4.37 1r53A1 ASP 166 HB2 -0.01 0.03 0.07 -0.04 2.71 2.76 1r53A1 ASP 166 HB3 0.03 -0.03 0.09 -0.04 2.70 2.74 1r53A1 SER 167 H -0.01 0.18 0.15 -0.55 8.46 8.23 1r53A1 SER 167 HA 0.12 0.13 0.20 -0.75 4.49 4.18 1r53A1 SER 167 HB2 0.05 0.14 0.02 -0.04 3.95 4.13 1r53A1 SER 167 HB3 0.09 0.09 -0.01 -0.04 3.93 4.05 1r53A1 PHE 168 H 0.00 0.00 -0.29 -0.55 8.34 7.50 1r53A1 PHE 168 HA -0.08 0.17 0.45 -0.75 4.62 4.40 1r53A1 PHE 168 HB2 -0.08 -0.05 -0.06 -0.04 3.15 2.91 1r53A1 PHE 168 HB3 -0.26 0.05 0.07 -0.04 3.06 2.88 1r53A1 PHE 168 HD2 -0.34 -0.01 -0.04 -0.04 7.28 6.84 1r53A1 PHE 168 HE2 -0.31 0.17 -0.14 -0.04 7.38 7.06 1r53A1 PHE 168 HZ -1.11 0.03 -0.12 -0.04 7.32 6.07 1r53A1 ASP 169 H 0.11 0.45 -0.54 -0.55 8.40 7.87 1r53A1 ASP 169 HA 0.13 0.22 0.64 -0.75 4.63 4.87 1r53A1 ASP 169 HB2 0.10 -0.01 0.00 -0.04 2.71 2.76 1r53A1 ASP 169 HB3 0.12 0.18 0.15 -0.04 2.70 3.11 1r53A1 PRO 170 HA 0.05 0.10 0.42 -0.51 4.44 4.49 1r53A1 PRO 170 HB2 0.04 0.01 -0.07 -0.04 2.28 2.22 1r53A1 PRO 170 HB3 0.05 0.11 0.08 -0.04 2.02 2.22 1r53A1 PRO 170 HG2 0.07 -0.04 0.10 -0.04 2.03 2.12 1r53A1 PRO 170 HG3 0.09 0.13 0.09 -0.04 2.03 2.30 1r53A1 PRO 170 HD2 0.13 0.05 0.36 -0.04 3.68 4.18 1r53A1 PRO 170 HD3 0.13 0.33 0.16 -0.04 3.65 4.23 1r53A1 GLU 171 H 0.08 0.10 -0.27 -0.55 8.60 7.96 1r53A1 GLU 171 HA 0.09 0.13 0.57 -0.75 4.29 4.32 1r53A1 GLU 171 HB2 0.08 -0.05 0.03 -0.04 2.09 2.11 1r53A1 GLU 171 HB3 0.08 0.05 -0.11 -0.04 1.99 1.97 1r53A1 GLU 171 HG2 0.05 0.04 0.02 -0.04 2.34 2.41 1r53A1 GLU 171 HG3 0.05 0.00 0.00 -0.04 2.34 2.35 1r53A1 PHE 172 H 0.19 0.13 -0.13 -0.55 8.34 7.98 1r53A1 PHE 172 HA -0.04 0.08 0.52 -0.75 4.62 4.43 1r53A1 PHE 172 HB2 -0.02 -0.10 -0.02 -0.04 3.15 2.97 1r53A1 PHE 172 HB3 -0.06 0.25 0.04 -0.04 3.06 3.25 1r53A1 PHE 172 HD2 -0.10 0.06 -0.21 -0.04 7.28 6.99 1r53A1 PHE 172 HE2 -0.16 0.02 -0.16 -0.04 7.38 7.03 1r53A1 PHE 172 HZ -0.08 0.01 -0.14 -0.04 7.32 7.07 1r53A1 GLN 173 H 0.01 0.48 -0.16 -0.55 8.47 8.25 1r53A1 GLN 173 HA -0.37 0.02 0.32 -0.75 4.36 3.57 1r53A1 GLN 173 HB2 -0.02 0.07 0.09 -0.04 2.15 2.25 1r53A1 GLN 173 HB3 -0.08 -0.02 0.01 -0.04 2.02 1.89 1r53A1 GLN 173 HG2 -0.03 0.09 -0.10 -0.04 2.40 2.32 1r53A1 GLN 173 HG3 -0.04 -0.01 -0.06 -0.04 2.39 2.24 1r53A1 GLN 173 HE21 -0.11 0.13 0.07 -0.04 6.97 7.01 1r53A1 GLN 173 HE22 -0.08 0.56 0.12 -0.04 7.69 8.25 1r53A1 HIS 174 H 0.04 0.46 -0.24 -0.55 8.41 8.12 1r53A1 HIS 174 HA -0.08 0.04 0.37 -0.75 4.63 4.20 1r53A1 HIS 174 HB2 -0.04 0.03 0.12 -0.04 3.26 3.33 1r53A1 HIS 174 HB3 -0.04 0.03 0.17 -0.04 3.20 3.31 1r53A1 HIS 174 HD2 -0.03 -0.02 -0.06 -0.04 6.97 6.81 1r53A1 HIS 174 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.66 1r53A1 LEU 175 H -0.14 0.45 -0.30 -0.55 8.37 7.84 1r53A1 LEU 175 HA -0.31 -0.01 0.46 -0.75 4.35 3.75 1r53A1 LEU 175 HB2 -0.10 0.02 0.15 -0.04 1.64 1.66 1r53A1 LEU 175 HB3 -0.21 0.15 0.21 -0.04 1.64 1.75 1r53A1 LEU 175 HG -0.30 -0.07 0.02 -0.04 1.64 1.26 1r53A1 LEU 175 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.78 1r53A1 LEU 175 HD23 -0.42 0.00 -0.26 -0.04 0.89 0.17 1r53A1 LEU 176 H -0.46 0.57 -0.04 -0.55 8.37 7.89 1r53A1 LEU 176 HA -0.22 0.01 0.44 -0.75 4.35 3.82 1r53A1 LEU 176 HB2 -0.39 0.13 0.08 -0.04 1.64 1.43 1r53A1 LEU 176 HB3 -0.26 -0.05 -0.05 -0.04 1.64 1.24 1r53A1 LEU 176 HG -1.29 0.16 -0.05 -0.04 1.64 0.42 1r53A1 LEU 176 HD13 -1.04 -0.03 -0.11 -0.04 0.93 -0.29 1r53A1 LEU 176 HD23 -0.24 -0.01 -0.09 -0.04 0.89 0.51 1r53A1 ASN 177 H -0.21 0.41 -0.36 -0.55 8.53 7.83 1r53A1 ASN 177 HA -0.09 0.03 0.56 -0.75 4.76 4.49 1r53A1 ASN 177 HB2 -0.11 0.10 0.13 -0.04 2.88 2.97 1r53A1 ASN 177 HB3 -0.06 -0.05 -0.02 -0.04 2.79 2.62 1r53A1 ASN 177 HD21 -0.02 -0.10 -0.05 -0.04 7.03 6.82 1r53A1 ASN 177 HD22 0.00 -0.02 -0.14 -0.04 7.74 7.55 1r53A1 THR 178 H -0.26 0.27 -0.23 -0.55 8.28 7.51 1r53A1 THR 178 HA -0.12 0.20 0.95 -0.75 4.39 4.66 1r53A1 THR 178 HB -0.17 -0.10 0.03 -0.04 4.32 4.03 1r53A1 THR 178 HG23 -0.24 -0.01 -0.11 -0.04 1.22 0.82 1r53A1 ILE 179 H -0.21 0.54 0.10 -0.55 8.25 8.13 1r53A1 ILE 179 HA -0.17 -0.09 0.30 -0.75 4.18 3.46 1r53A1 ILE 179 HB -0.35 0.04 0.08 -0.04 1.89 1.62 1r53A1 ILE 179 HG12 -0.68 0.00 -0.12 -0.04 1.49 0.65 1r53A1 ILE 179 HG13 -0.20 0.02 -0.17 -0.04 1.21 0.82 1r53A1 ILE 179 HG23 -0.17 0.01 -0.07 -0.04 0.93 0.66 1r53A1 ILE 179 HD13 -0.25 -0.03 -0.02 -0.04 0.88 0.54 1r53A1 THR 180 H -0.10 0.07 0.23 -0.55 8.28 7.94 1r53A1 THR 180 HA -0.04 0.30 0.84 -0.75 4.39 4.73 1r53A1 THR 180 HB -0.03 -0.09 0.14 -0.04 4.32 4.30 1r53A1 THR 180 HG23 -0.05 0.11 -0.09 -0.04 1.22 1.15 1r53A1 ARG 181 H -0.01 0.25 0.14 -0.55 8.46 8.30 1r53A1 ARG 181 HA 0.01 0.16 0.50 -0.75 4.34 4.25 1r53A1 ARG 181 HB2 -0.00 -0.06 0.14 -0.04 1.90 1.94 1r53A1 ARG 181 HB3 0.01 0.05 -0.00 -0.04 1.80 1.81 1r53A1 ARG 181 HG2 0.02 0.02 0.14 -0.04 1.67 1.80 1r53A1 ARG 181 HG3 0.01 0.04 0.14 -0.04 1.67 1.81 1r53A1 ARG 181 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 1r53A1 ARG 181 HD3 0.01 0.00 0.02 -0.04 3.22 3.22 1r53A1 GLU 182 H -0.01 0.12 -0.08 -0.55 8.60 8.08 1r53A1 GLU 182 HA -0.01 0.11 0.40 -0.75 4.29 4.03 1r53A1 GLU 182 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.08 1r53A1 GLU 182 HB3 -0.01 0.05 0.01 -0.04 1.99 2.00 1r53A1 GLU 182 HG2 -0.01 0.04 0.03 -0.04 2.34 2.37 1r53A1 GLU 182 HG3 -0.01 -0.05 0.07 -0.04 2.34 2.31 1r53A1 LYS 183 H -0.04 0.04 -0.29 -0.55 8.42 7.58 1r53A1 LYS 183 HA -0.03 0.06 0.39 -0.75 4.32 3.98 1r53A1 LYS 183 HB2 -0.07 -0.10 0.16 -0.04 1.87 1.82 1r53A1 LYS 183 HB3 -0.08 0.04 -0.07 -0.04 1.79 1.64 1r53A1 LYS 183 HG2 -0.05 0.01 0.01 -0.04 1.46 1.39 1r53A1 LYS 183 HG3 -0.04 -0.04 -0.01 -0.04 1.46 1.33 1r53A1 LYS 183 HD2 -0.06 0.04 -0.00 -0.04 1.69 1.63 1r53A1 LYS 183 HD3 -0.09 -0.05 0.02 -0.04 1.68 1.53 1r53A1 LYS 183 HE2 -0.08 -0.01 -0.04 -0.04 2.99 2.81 1r53A1 LYS 183 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.84 1r53A1 VAL 184 H -0.04 0.52 -0.09 -0.55 8.24 8.08 1r53A1 VAL 184 HA -0.03 -0.03 0.42 -0.75 4.13 3.74 1r53A1 VAL 184 HB 0.02 0.04 0.21 -0.04 2.12 2.35 1r53A1 VAL 184 HG13 0.06 0.05 -0.03 -0.04 0.97 1.02 1r53A1 VAL 184 HG23 -0.01 0.05 -0.05 -0.04 0.95 0.90 1r53A1 ASP 185 H -0.00 0.65 -0.06 -0.55 8.40 8.44 1r53A1 ASP 185 HA 0.00 0.12 0.50 -0.75 4.63 4.50 1r53A1 ASP 185 HB2 -0.00 0.04 0.12 -0.04 2.71 2.83 1r53A1 ASP 185 HB3 -0.00 -0.05 0.03 -0.04 2.70 2.63 1r53A1 SER 186 H -0.01 0.37 -0.28 -0.55 8.46 7.99 1r53A1 SER 186 HA -0.01 0.00 0.36 -0.75 4.49 4.09 1r53A1 SER 186 HB2 -0.01 -0.09 0.09 -0.04 3.95 3.90 1r53A1 SER 186 HB3 -0.02 0.09 0.13 -0.04 3.93 4.08 1r53A1 MET 187 H -0.01 0.35 -0.49 -0.55 8.47 7.77 1r53A1 MET 187 HA -0.01 -0.00 0.42 -0.75 4.52 4.18 1r53A1 MET 187 HB2 0.00 0.19 0.02 -0.04 2.15 2.32 1r53A1 MET 187 HB3 0.00 -0.13 0.07 -0.04 2.03 1.92 1r53A1 MET 187 HG2 -0.02 0.29 0.01 -0.04 2.63 2.86 1r53A1 MET 187 HG3 -0.01 -0.10 -0.45 -0.04 2.56 1.96 1r53A1 MET 187 HE3 -0.03 0.02 -0.06 -0.04 2.10 1.98 1r53A1 GLY 188 H -0.00 0.42 -0.45 -0.55 8.43 7.86 1r53A1 GLY 188 HA2 0.00 0.08 0.34 -0.51 4.01 3.91 1r53A1 GLY 188 HA3 0.00 0.09 0.86 -0.51 4.01 4.45 1r53A1 PRO 189 HA 0.00 0.08 0.48 -0.51 4.44 4.49 1r53A1 PRO 189 HB2 0.00 0.00 -0.04 -0.04 2.28 2.20 1r53A1 PRO 189 HB3 -0.00 0.25 0.12 -0.04 2.02 2.35 1r53A1 PRO 189 HG2 0.00 -0.04 0.08 -0.04 2.03 2.02 1r53A1 PRO 189 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 1r53A1 PRO 189 HD2 0.00 0.07 0.26 -0.04 3.68 3.97 1r53A1 PRO 189 HD3 0.00 0.20 0.16 -0.04 3.65 3.96 1r53A1 ILE 190 H 0.01 0.07 -0.44 -0.55 8.25 7.34 1r53A1 ILE 190 HA 0.01 0.08 0.39 -0.75 4.18 3.90 1r53A1 ILE 190 HB 0.01 -0.01 0.05 -0.04 1.89 1.90 1r53A1 ILE 190 HG12 0.02 0.03 0.01 -0.04 1.49 1.51 1r53A1 ILE 190 HG13 0.03 -0.01 -0.04 -0.04 1.21 1.14 1r53A1 ILE 190 HG23 0.02 -0.05 -0.12 -0.04 0.93 0.74 1r53A1 ILE 190 HD13 0.02 0.00 -0.06 -0.04 0.88 0.80 1r53A1 ARG 191 H 0.02 0.32 -0.33 -0.55 8.46 7.91 1r53A1 ARG 191 HA 0.03 0.28 0.27 -0.75 4.34 4.17 1r53A1 ARG 191 HB2 0.03 0.10 -0.27 -0.04 1.90 1.72 1r53A1 ARG 191 HB3 0.06 -0.11 0.22 -0.04 1.80 1.92 1r53A1 ARG 191 HG2 0.02 0.00 -0.12 -0.04 1.67 1.53 1r53A1 ARG 191 HG3 0.01 0.08 -0.16 -0.04 1.67 1.55 1r53A1 ARG 191 HD2 0.00 0.11 -0.01 -0.04 3.22 3.28 1r53A1 ARG 191 HD3 0.02 -0.09 -0.01 -0.04 3.22 3.10 1r53A1 CYS 192 H 0.03 0.07 -0.27 -0.55 8.50 7.79 1r53A1 CYS 192 HA 0.13 0.35 0.94 -0.75 4.58 5.25 1r53A1 CYS 192 HB2 0.07 0.09 -0.10 -0.04 2.97 2.99 1r53A1 CYS 192 HB3 0.04 -0.14 0.06 -0.04 2.97 2.90 1r53A1 PRO 193 HA -0.04 0.13 0.42 -0.51 4.44 4.44 1r53A1 PRO 193 HB2 -0.16 -0.02 0.15 -0.04 2.28 2.21 1r53A1 PRO 193 HB3 -0.14 0.07 -0.04 -0.04 2.02 1.86 1r53A1 PRO 193 HG2 -0.28 -0.01 -0.07 -0.04 2.03 1.63 1r53A1 PRO 193 HG3 -0.61 0.06 -0.03 -0.04 2.03 1.41 1r53A1 PRO 193 HD2 0.09 0.17 0.07 -0.04 3.68 3.97 1r53A1 PRO 193 HD3 0.02 0.24 0.08 -0.04 3.65 3.95 1r53A1 ASP 194 H 0.01 0.43 -0.56 -0.55 8.40 7.73 1r53A1 ASP 194 HA -0.00 0.14 0.63 -0.75 4.63 4.64 1r53A1 ASP 194 HB2 0.03 0.18 -0.08 -0.04 2.71 2.80 1r53A1 ASP 194 HB3 0.04 0.00 0.04 -0.04 2.70 2.73 1r53A1 ALA 195 H -0.00 0.27 0.06 -0.55 8.40 8.18 1r53A1 ALA 195 HA 0.00 0.07 0.52 -0.75 4.34 4.18 1r53A1 ALA 195 HB3 0.00 0.05 0.10 -0.04 1.41 1.52 1r53A1 SER 196 H 0.01 0.08 -0.20 -0.55 8.46 7.80 1r53A1 SER 196 HA 0.01 0.15 0.55 -0.75 4.49 4.44 1r53A1 SER 196 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 1r53A1 SER 196 HB3 0.01 -0.00 0.08 -0.04 3.93 3.97 1r53A1 VAL 197 H 0.02 0.26 -0.37 -0.55 8.24 7.60 1r53A1 VAL 197 HA 0.01 0.22 0.85 -0.75 4.13 4.47 1r53A1 VAL 197 HB 0.02 -0.02 -0.12 -0.04 2.12 1.96 1r53A1 VAL 197 HG13 0.02 0.03 -0.25 -0.04 0.97 0.73 1r53A1 VAL 197 HG23 0.03 -0.01 -0.17 -0.04 0.95 0.77 1r53A1 ALA 198 H 0.02 0.33 0.19 -0.55 8.40 8.39 1r53A1 ALA 198 HA 0.02 0.07 0.25 -0.75 4.34 3.93 1r53A1 ALA 198 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 1r53A1 GLY 199 H 0.01 0.19 -0.11 -0.55 8.43 7.97 1r53A1 GLY 199 HA2 0.01 0.09 0.40 -0.51 4.01 3.99 1r53A1 GLY 199 HA3 0.01 0.10 0.26 -0.51 4.01 3.86 1r53A1 LEU 200 H 0.01 0.11 -0.34 -0.55 8.37 7.60 1r53A1 LEU 200 HA 0.01 0.05 0.61 -0.75 4.35 4.26 1r53A1 LEU 200 HB2 0.01 0.14 0.09 -0.04 1.64 1.84 1r53A1 LEU 200 HB3 0.01 -0.02 0.02 -0.04 1.64 1.62 1r53A1 LEU 200 HG 0.01 -0.03 -0.01 -0.04 1.64 1.56 1r53A1 LEU 200 HD13 0.01 0.02 0.05 -0.04 0.93 0.97 1r53A1 LEU 200 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.85 1r53A1 MET 201 H 0.02 0.52 -0.21 -0.55 8.47 8.25 1r53A1 MET 201 HA 0.03 0.03 0.50 -0.75 4.52 4.33 1r53A1 MET 201 HB2 0.03 0.19 0.14 -0.04 2.15 2.46 1r53A1 MET 201 HB3 0.03 -0.02 -0.01 -0.04 2.03 1.99 1r53A1 MET 201 HG2 0.03 -0.05 -0.01 -0.04 2.63 2.56 1r53A1 MET 201 HG3 0.03 0.10 -0.10 -0.04 2.56 2.54 1r53A1 MET 201 HE3 0.04 -0.03 -0.39 -0.04 2.10 1.68 1r53A1 VAL 202 H 0.02 0.44 -0.04 -0.55 8.24 8.11 1r53A1 VAL 202 HA 0.02 0.06 0.49 -0.75 4.13 3.95 1r53A1 VAL 202 HB 0.01 0.08 0.17 -0.04 2.12 2.33 1r53A1 VAL 202 HG13 0.00 -0.00 -0.08 -0.04 0.97 0.85 1r53A1 VAL 202 HG23 0.01 0.05 0.05 -0.04 0.95 1.02 1r53A1 LYS 203 H 0.01 0.48 -0.19 -0.55 8.42 8.16 1r53A1 LYS 203 HA -0.01 0.03 0.52 -0.75 4.32 4.11 1r53A1 LYS 203 HB2 -0.01 0.04 0.13 -0.04 1.87 1.99 1r53A1 LYS 203 HB3 -0.00 0.14 0.16 -0.04 1.79 2.05 1r53A1 LYS 203 HG2 -0.03 -0.01 -0.23 -0.04 1.46 1.16 1r53A1 LYS 203 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.40 1r53A1 LYS 203 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1r53A1 LYS 203 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1r53A1 LYS 203 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1r53A1 LYS 203 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1r53A1 GLU 204 H 0.02 0.50 -0.18 -0.55 8.60 8.39 1r53A1 GLU 204 HA -0.02 -0.01 0.58 -0.75 4.29 4.08 1r53A1 GLU 204 HB2 0.04 0.04 0.16 -0.04 2.09 2.30 1r53A1 GLU 204 HB3 0.06 0.21 0.19 -0.04 1.99 2.41 1r53A1 GLU 204 HG2 0.13 0.07 -0.17 -0.04 2.34 2.33 1r53A1 GLU 204 HG3 0.27 -0.03 -0.13 -0.04 2.34 2.41 1r53A1 ILE 205 H 0.04 0.55 -0.14 -0.55 8.25 8.16 1r53A1 ILE 205 HA 0.12 -0.01 0.37 -0.75 4.18 3.90 1r53A1 ILE 205 HB 0.03 0.13 0.19 -0.04 1.89 2.20 1r53A1 ILE 205 HG12 0.05 0.02 0.09 -0.04 1.49 1.61 1r53A1 ILE 205 HG13 0.05 0.07 0.10 -0.04 1.21 1.39 1r53A1 ILE 205 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 1r53A1 ILE 205 HD13 0.02 -0.02 0.00 -0.04 0.88 0.84 1r53A1 GLU 206 H 0.00 0.32 -0.35 -0.55 8.60 8.02 1r53A1 GLU 206 HA 0.00 0.05 0.56 -0.75 4.29 4.15 1r53A1 GLU 206 HB2 -0.02 0.03 0.17 -0.04 2.09 2.24 1r53A1 GLU 206 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 1r53A1 GLU 206 HG2 0.00 0.17 0.03 -0.04 2.34 2.50 1r53A1 GLU 206 HG3 -0.00 -0.05 -0.01 -0.04 2.34 2.24 1r53A1 LYS 207 H -0.07 0.68 0.00 -0.55 8.42 8.48 1r53A1 LYS 207 HA -0.13 -0.00 0.55 -0.75 4.32 3.99 1r53A1 LYS 207 HB2 -0.17 -0.00 0.18 -0.04 1.87 1.83 1r53A1 LYS 207 HB3 -0.31 0.15 0.25 -0.04 1.79 1.85 1r53A1 LYS 207 HG2 -0.89 0.00 -0.17 -0.04 1.46 0.35 1r53A1 LYS 207 HG3 -0.29 -0.04 0.00 -0.04 1.46 1.09 1r53A1 LYS 207 HD2 -0.21 -0.02 -0.00 -0.04 1.69 1.41 1r53A1 LYS 207 HD3 -0.18 0.00 0.03 -0.04 1.68 1.49 1r53A1 LYS 207 HE2 -0.21 -0.01 0.04 -0.04 2.99 2.77 1r53A1 LYS 207 HE3 -0.80 0.01 -0.01 -0.04 2.99 2.15 1r53A1 TYR 208 H -0.07 0.53 -0.23 -0.55 8.29 7.97 1r53A1 TYR 208 HA -0.03 0.01 0.25 -0.75 4.56 4.04 1r53A1 TYR 208 HB2 -0.01 0.11 -0.03 -0.04 3.06 3.09 1r53A1 TYR 208 HB3 -0.03 -0.06 -0.38 -0.04 2.98 2.47 1r53A1 TYR 208 HD2 -0.01 0.05 -0.09 -0.04 7.15 7.06 1r53A1 TYR 208 HE2 -0.00 -0.05 -0.02 -0.04 6.85 6.74 1r53A1 ARG 209 H 0.04 0.44 -0.16 -0.55 8.46 8.23 1r53A1 ARG 209 HA 0.02 0.11 0.49 -0.75 4.34 4.21 1r53A1 ARG 209 HB2 0.03 0.12 0.18 -0.04 1.90 2.19 1r53A1 ARG 209 HB3 0.01 0.01 0.16 -0.04 1.80 1.94 1r53A1 ARG 209 HG2 0.00 -0.03 -0.04 -0.04 1.67 1.56 1r53A1 ARG 209 HG3 0.01 0.02 0.09 -0.04 1.67 1.74 1r53A1 ARG 209 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.15 1r53A1 ARG 209 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 1r53A1 GLY 210 H -0.02 0.49 -0.24 -0.55 8.43 8.12 1r53A1 GLY 210 HA2 -0.02 0.00 0.41 -0.51 4.01 3.89 1r53A1 GLY 210 HA3 -0.03 0.04 0.33 -0.51 4.01 3.84 1r53A1 ASN 211 H -0.02 0.32 -0.23 -0.55 8.53 8.06 1r53A1 ASN 211 HA -0.01 0.07 0.57 -0.75 4.76 4.63 1r53A1 ASN 211 HB2 0.06 0.04 0.05 -0.04 2.88 2.99 1r53A1 ASN 211 HB3 0.02 -0.05 0.12 -0.04 2.79 2.84 1r53A1 ASN 211 HD21 -0.11 -0.07 -0.05 -0.04 7.03 6.77 1r53A1 ASN 211 HD22 -0.00 -0.05 -0.07 -0.04 7.74 7.58 1r53A1 LYS 212 H -0.02 0.38 -0.68 -0.55 8.42 7.54 1r53A1 LYS 212 HA -0.06 0.07 0.32 -0.75 4.32 3.89 1r53A1 LYS 212 HB2 -0.04 0.08 0.00 -0.04 1.87 1.86 1r53A1 LYS 212 HB3 -0.05 -0.07 0.20 -0.04 1.79 1.82 1r53A1 LYS 212 HG2 -0.02 0.06 0.04 -0.04 1.46 1.51 1r53A1 LYS 212 HG3 -0.02 0.05 -0.15 -0.04 1.46 1.30 1r53A1 LYS 212 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1r53A1 LYS 212 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.63 1r53A1 LYS 212 HE2 0.00 -0.06 0.01 -0.04 2.99 2.90 1r53A1 LYS 212 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 1r53A1 ASP 213 H -0.06 0.60 -0.16 -0.55 8.40 8.24 1r53A1 ASP 213 HA -0.67 0.10 0.72 -0.75 4.63 4.03 1r53A1 ASP 213 HB2 0.02 0.08 -0.14 -0.04 2.71 2.63 1r53A1 ASP 213 HB3 0.15 -0.07 -0.04 -0.04 2.70 2.70 1r53A1 SER 214 H -0.01 0.22 0.17 -0.55 8.46 8.28 1r53A1 SER 214 HA 0.02 0.19 0.59 -0.75 4.49 4.54 1r53A1 SER 214 HB2 0.07 -0.05 0.22 -0.04 3.95 4.15 1r53A1 SER 214 HB3 0.16 0.04 -0.07 -0.04 3.93 4.02 1r53A1 ILE 215 H -0.02 0.30 0.27 -0.55 8.25 8.25 1r53A1 ILE 215 HA -0.13 0.05 0.51 -0.75 4.18 3.85 1r53A1 ILE 215 HB -0.70 0.10 -0.11 -0.04 1.89 1.14 1r53A1 ILE 215 HG12 -0.08 -0.00 0.12 -0.04 1.49 1.49 1r53A1 ILE 215 HG13 -0.17 -0.05 0.23 -0.04 1.21 1.18 1r53A1 ILE 215 HG23 0.04 0.03 -0.08 -0.04 0.93 0.88 1r53A1 ILE 215 HD13 -0.24 0.01 0.05 -0.04 0.88 0.66 1r53A1 GLY 216 H -0.04 0.08 0.17 -0.55 8.43 8.09 1r53A1 GLY 216 HA2 0.04 0.11 0.37 -0.51 4.01 4.02 1r53A1 GLY 216 HA3 0.03 0.24 0.47 -0.51 4.01 4.24 1r53A1 GLY 217 H 0.11 0.45 0.33 -0.55 8.43 8.78 1r53A1 GLY 217 HA2 0.05 -0.03 0.28 -0.51 4.01 3.80 1r53A1 GLY 217 HA3 0.06 0.20 0.50 -0.51 4.01 4.26 1r53A1 VAL 218 H 0.06 0.41 0.34 -0.55 8.24 8.49 1r53A1 VAL 218 HA 0.13 0.34 1.00 -0.75 4.13 4.84 1r53A1 VAL 218 HB 0.02 -0.10 0.01 -0.04 2.12 2.01 1r53A1 VAL 218 HG13 -0.00 -0.01 -0.29 -0.04 0.97 0.62 1r53A1 VAL 218 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.67 1r53A1 VAL 219 H 0.22 0.61 0.31 -0.55 8.24 8.82 1r53A1 VAL 219 HA -0.04 0.24 0.90 -0.75 4.13 4.47 1r53A1 VAL 219 HB 0.29 -0.01 0.11 -0.04 2.12 2.47 1r53A1 VAL 219 HG13 -0.04 -0.00 -0.22 -0.04 0.97 0.67 1r53A1 VAL 219 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.73 1r53A1 THR 220 H -0.40 0.80 0.35 -0.55 8.28 8.48 1r53A1 THR 220 HA -0.26 0.27 1.09 -0.75 4.39 4.73 1r53A1 THR 220 HB -0.92 0.03 0.05 -0.04 4.32 3.45 1r53A1 THR 220 HG23 -0.05 0.00 -0.16 -0.04 1.22 0.98 1r53A1 CYS 221 H -0.56 0.67 0.38 -0.55 8.50 8.44 1r53A1 CYS 221 HA -0.29 0.29 1.06 -0.75 4.58 4.88 1r53A1 CYS 221 HB2 -0.39 -0.03 -0.23 -0.04 2.97 2.27 1r53A1 CYS 221 HB3 -1.47 -0.06 -0.02 -0.04 2.97 1.38 1r53A1 VAL 222 H -0.00 0.64 0.31 -0.55 8.24 8.64 1r53A1 VAL 222 HA 0.04 0.35 1.08 -0.75 4.13 4.84 1r53A1 VAL 222 HB 0.08 -0.10 0.04 -0.04 2.12 2.09 1r53A1 VAL 222 HG13 0.07 0.06 0.05 -0.04 0.97 1.11 1r53A1 VAL 222 HG23 0.02 0.04 -0.03 -0.04 0.95 0.94 1r53A1 VAL 223 H 0.07 0.63 0.34 -0.55 8.24 8.73 1r53A1 VAL 223 HA 0.04 0.39 1.02 -0.75 4.13 4.82 1r53A1 VAL 223 HB 0.09 -0.14 0.16 -0.04 2.12 2.18 1r53A1 VAL 223 HG13 0.04 0.00 -0.17 -0.04 0.97 0.80 1r53A1 VAL 223 HG23 0.14 -0.01 -0.22 -0.04 0.95 0.81 1r53A1 ARG 224 H 0.01 0.65 0.32 -0.55 8.46 8.89 1r53A1 ARG 224 HA 0.01 0.09 1.04 -0.75 4.34 4.73 1r53A1 ARG 224 HB2 -0.01 0.01 0.07 -0.04 1.90 1.93 1r53A1 ARG 224 HB3 -0.01 0.00 -0.01 -0.04 1.80 1.75 1r53A1 ARG 224 HG2 -0.02 -0.06 0.00 -0.04 1.67 1.55 1r53A1 ARG 224 HG3 -0.01 -0.00 -0.12 -0.04 1.67 1.49 1r53A1 ARG 224 HD2 -0.03 -0.05 -0.01 -0.04 3.22 3.09 1r53A1 ARG 224 HD3 -0.03 -0.01 0.06 -0.04 3.22 3.19 1r53A1 ASN 225 H 0.00 0.13 0.13 -0.55 8.53 8.25 1r53A1 ASN 225 HA -0.00 0.02 0.28 -0.75 4.76 4.30 1r53A1 ASN 225 HB2 -0.01 0.22 0.11 -0.04 2.88 3.16 1r53A1 ASN 225 HB3 -0.01 0.04 0.13 -0.04 2.79 2.91 1r53A1 ASN 225 HD21 -0.01 -0.11 -0.01 -0.04 7.03 6.85 1r53A1 ASN 225 HD22 -0.01 0.67 0.09 -0.04 7.74 8.45 1r53A1 LEU 226 H 0.01 -0.00 -0.19 -0.55 8.37 7.64 1r53A1 LEU 226 HA -0.01 0.15 0.37 -0.75 4.35 4.11 1r53A1 LEU 226 HB2 0.02 -0.06 -0.12 -0.04 1.64 1.44 1r53A1 LEU 226 HB3 0.02 -0.06 -0.02 -0.04 1.64 1.53 1r53A1 LEU 226 HG 0.01 0.22 -0.02 -0.04 1.64 1.81 1r53A1 LEU 226 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 1r53A1 LEU 226 HD23 0.03 -0.05 -0.03 -0.04 0.89 0.79 1r53A1 PRO 227 HA -0.00 0.05 0.57 -0.51 4.44 4.55 1r53A1 PRO 227 HB2 0.00 0.10 0.00 -0.04 2.28 2.34 1r53A1 PRO 227 HB3 -0.00 0.01 0.14 -0.04 2.02 2.13 1r53A1 PRO 227 HG2 -0.02 0.03 0.09 -0.04 2.03 2.09 1r53A1 PRO 227 HG3 -0.02 0.12 0.13 -0.04 2.03 2.22 1r53A1 PRO 227 HD2 -0.01 0.00 0.17 -0.04 3.68 3.81 1r53A1 PRO 227 HD3 -0.02 0.24 0.26 -0.04 3.65 4.08 1r53A1 THR 228 H 0.00 0.11 0.12 -0.55 8.28 7.96 1r53A1 THR 228 HA 0.00 0.02 0.42 -0.75 4.39 4.07 1r53A1 THR 228 HB 0.00 0.01 0.06 -0.04 4.32 4.35 1r53A1 THR 228 HG23 0.00 0.02 -0.03 -0.04 1.22 1.17 1r53A1 GLY 229 H 0.00 0.50 0.21 -0.55 8.43 8.59 1r53A1 GLY 229 HA2 0.00 0.00 0.30 -0.51 4.01 3.80 1r53A1 GLY 229 HA3 0.01 0.14 0.49 -0.51 4.01 4.13 1r53A1 LEU 230 H 0.01 0.08 -0.07 -0.55 8.37 7.84 1r53A1 LEU 230 HA 0.01 0.22 0.58 -0.75 4.35 4.40 1r53A1 LEU 230 HB2 0.01 -0.02 0.09 -0.04 1.64 1.67 1r53A1 LEU 230 HB3 0.01 -0.06 -0.07 -0.04 1.64 1.48 1r53A1 LEU 230 HG 0.02 0.04 -0.30 -0.04 1.64 1.36 1r53A1 LEU 230 HD13 0.01 0.06 -0.30 -0.04 0.93 0.66 1r53A1 LEU 230 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 1r53A1 GLY 231 H 0.01 0.15 0.19 -0.55 8.43 8.23 1r53A1 GLY 231 HA2 -0.01 0.01 0.43 -0.51 4.01 3.94 1r53A1 GLY 231 HA3 -0.01 0.12 0.97 -0.51 4.01 4.58 1r53A1 GLU 232 H -0.01 0.40 -0.04 -0.55 8.60 8.40 1r53A1 GLU 232 HA -0.01 0.26 0.80 -0.75 4.29 4.58 1r53A1 GLU 232 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.13 1r53A1 GLU 232 HB3 -0.00 0.02 0.03 -0.04 1.99 2.00 1r53A1 GLU 232 HG2 -0.00 -0.17 -0.38 -0.04 2.34 1.76 1r53A1 GLU 232 HG3 -0.00 -0.04 -0.07 -0.04 2.34 2.18 1r53A1 PRO 233 HA -0.06 -0.11 0.21 -0.51 4.44 3.98 1r53A1 PRO 233 HB2 -0.06 0.03 -0.02 -0.04 2.28 2.19 1r53A1 PRO 233 HB3 -0.06 0.02 0.08 -0.04 2.02 2.02 1r53A1 PRO 233 HG2 -0.03 0.05 0.00 -0.04 2.03 2.01 1r53A1 PRO 233 HG3 -0.03 0.23 0.00 -0.04 2.03 2.19 1r53A1 PRO 233 HD2 -0.02 0.21 0.07 -0.04 3.68 3.90 1r53A1 PRO 233 HD3 -0.02 0.14 -0.41 -0.04 3.65 3.32 1r53A1 CYS 234 H -0.14 0.11 0.13 -0.55 8.50 8.04 1r53A1 CYS 234 HA -0.15 0.04 0.37 -0.75 4.58 4.09 1r53A1 CYS 234 HB2 -0.34 0.02 0.09 -0.04 2.97 2.71 1r53A1 CYS 234 HB3 -0.22 0.05 0.07 -0.04 2.97 2.83 1r53A1 PHE 235 H 0.00 0.17 0.03 -0.55 8.34 7.99 1r53A1 PHE 235 HA -0.03 0.25 0.89 -0.75 4.62 4.98 1r53A1 PHE 235 HB2 -0.04 0.03 0.04 -0.04 3.15 3.14 1r53A1 PHE 235 HB3 -0.04 0.05 0.01 -0.04 3.06 3.04 1r53A1 PHE 235 HD2 -0.02 0.03 0.01 -0.04 7.28 7.25 1r53A1 PHE 235 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.32 1r53A1 PHE 235 HZ -0.01 0.01 -0.02 -0.04 7.32 7.25 1r53A1 ASP 236 H 0.06 0.34 0.01 -0.55 8.40 8.25 1r53A1 ASP 236 HA -0.01 0.18 0.78 -0.75 4.63 4.84 1r53A1 ASP 236 HB2 -0.00 0.15 0.17 -0.04 2.71 2.99 1r53A1 ASP 236 HB3 -0.04 -0.04 0.16 -0.04 2.70 2.74 1r53A1 LYS 237 H -0.00 0.14 -0.62 -0.55 8.42 7.38 1r53A1 LYS 237 HA -0.02 0.19 0.36 -0.75 4.32 4.10 1r53A1 LYS 237 HB2 -0.02 -0.08 -0.05 -0.04 1.87 1.67 1r53A1 LYS 237 HB3 -0.02 -0.09 0.08 -0.04 1.79 1.72 1r53A1 LYS 237 HG2 -0.04 0.06 -0.07 -0.04 1.46 1.38 1r53A1 LYS 237 HG3 -0.04 0.13 -0.21 -0.04 1.46 1.30 1r53A1 LYS 237 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.60 1r53A1 LYS 237 HD3 -0.03 -0.13 -0.11 -0.04 1.68 1.37 1r53A1 LYS 237 HE2 -0.06 0.03 -0.13 -0.04 2.99 2.79 1r53A1 LYS 237 HE3 -0.09 0.18 0.05 -0.04 2.99 3.09 1r53A1 LEU 238 H -0.01 0.70 0.27 -0.55 8.37 8.78 1r53A1 LEU 238 HA -0.02 0.09 0.35 -0.75 4.35 4.02 1r53A1 LEU 238 HB2 -0.00 0.21 0.13 -0.04 1.64 1.94 1r53A1 LEU 238 HB3 -0.00 -0.07 -0.03 -0.04 1.64 1.50 1r53A1 LEU 238 HG 0.01 -0.04 -0.20 -0.04 1.64 1.37 1r53A1 LEU 238 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 1r53A1 LEU 238 HD23 0.02 0.03 -0.11 -0.04 0.89 0.79 1r53A1 GLU 239 H -0.01 0.08 -0.26 -0.55 8.60 7.87 1r53A1 GLU 239 HA -0.02 0.12 0.31 -0.75 4.29 3.94 1r53A1 GLU 239 HB2 0.12 0.04 -0.03 -0.04 2.09 2.19 1r53A1 GLU 239 HB3 0.04 0.04 -0.03 -0.04 1.99 2.01 1r53A1 GLU 239 HG2 -0.01 -0.02 -0.17 -0.04 2.34 2.10 1r53A1 GLU 239 HG3 0.02 0.06 -0.11 -0.04 2.34 2.27 1r53A1 ALA 240 H -0.05 0.15 -0.51 -0.55 8.40 7.45 1r53A1 ALA 240 HA -0.11 0.08 0.53 -0.75 4.34 4.09 1r53A1 ALA 240 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 1r53A1 MET 241 H -0.07 0.46 -0.16 -0.55 8.47 8.15 1r53A1 MET 241 HA -0.05 0.06 0.45 -0.75 4.52 4.22 1r53A1 MET 241 HB2 -0.03 0.09 0.09 -0.04 2.15 2.25 1r53A1 MET 241 HB3 -0.02 -0.03 0.03 -0.04 2.03 1.97 1r53A1 MET 241 HG2 -0.09 -0.04 0.02 -0.04 2.63 2.47 1r53A1 MET 241 HG3 -0.05 0.08 -0.11 -0.04 2.56 2.43 1r53A1 MET 241 HE3 -0.05 -0.00 0.02 -0.04 2.10 2.04 1r53A1 LEU 242 H -0.15 0.57 -0.17 -0.55 8.37 8.07 1r53A1 LEU 242 HA -0.15 0.06 0.35 -0.75 4.35 3.86 1r53A1 LEU 242 HB2 -0.32 0.03 0.05 -0.04 1.64 1.36 1r53A1 LEU 242 HB3 -0.50 -0.03 -0.07 -0.04 1.64 1.00 1r53A1 LEU 242 HG -0.07 0.06 -0.04 -0.04 1.64 1.54 1r53A1 LEU 242 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.69 1r53A1 LEU 242 HD23 -0.06 0.00 -0.07 -0.04 0.89 0.72 1r53A1 ALA 243 H -0.51 0.32 -0.45 -0.55 8.40 7.20 1r53A1 ALA 243 HA -1.17 0.01 0.23 -0.75 4.34 2.66 1r53A1 ALA 243 HB3 -0.51 0.03 0.06 -0.04 1.41 0.95 1r53A1 HIS 244 H -0.06 0.51 -0.13 -0.55 8.41 8.19 1r53A1 HIS 244 HA -0.05 0.03 0.43 -0.75 4.63 4.27 1r53A1 HIS 244 HB2 -0.04 0.03 0.13 -0.04 3.26 3.33 1r53A1 HIS 244 HB3 0.01 0.10 0.14 -0.04 3.20 3.40 1r53A1 HIS 244 HD2 -0.01 -0.03 0.00 -0.04 6.97 6.88 1r53A1 HIS 244 HE1 0.15 0.06 -0.03 -0.04 7.75 7.88 1r53A1 ALA 245 H 0.10 0.43 -0.32 -0.55 8.40 8.06 1r53A1 ALA 245 HA -0.07 0.02 0.39 -0.75 4.34 3.93 1r53A1 ALA 245 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 1r53A1 MET 246 H -0.15 0.46 -0.16 -0.55 8.47 8.06 1r53A1 MET 246 HA 0.01 0.03 0.34 -0.75 4.52 4.15 1r53A1 MET 246 HB2 0.01 0.03 0.10 -0.04 2.15 2.24 1r53A1 MET 246 HB3 0.12 -0.01 0.03 -0.04 2.03 2.13 1r53A1 MET 246 HG2 -0.13 0.21 -0.02 -0.04 2.63 2.64 1r53A1 MET 246 HG3 0.30 -0.07 -0.08 -0.04 2.56 2.66 1r53A1 MET 246 HE3 0.02 0.00 -0.14 -0.04 2.10 1.93 1r53A1 LEU 247 H -0.10 0.59 -0.13 -0.55 8.37 8.18 1r53A1 LEU 247 HA -0.06 0.02 0.46 -0.75 4.35 4.02 1r53A1 LEU 247 HB2 -0.09 0.15 0.05 -0.04 1.64 1.72 1r53A1 LEU 247 HB3 -0.07 -0.03 -0.03 -0.04 1.64 1.47 1r53A1 LEU 247 HG -0.04 0.00 -0.17 -0.04 1.64 1.40 1r53A1 LEU 247 HD13 0.03 -0.06 -0.21 -0.04 0.93 0.64 1r53A1 LEU 247 HD23 -0.03 0.00 -0.25 -0.04 0.89 0.57 1r53A1 SER 248 H -0.13 0.27 -0.49 -0.55 8.46 7.57 1r53A1 SER 248 HA -0.08 0.06 0.61 -0.75 4.49 4.33 1r53A1 SER 248 HB2 -0.09 -0.08 0.06 -0.04 3.95 3.80 1r53A1 SER 248 HB3 -0.20 0.08 0.07 -0.04 3.93 3.84 1r53A1 ILE 249 H -0.02 0.32 -0.42 -0.55 8.25 7.57 1r53A1 ILE 249 HA 0.02 0.01 0.44 -0.75 4.18 3.90 1r53A1 ILE 249 HB 0.16 0.05 0.09 -0.04 1.89 2.15 1r53A1 ILE 249 HG12 0.03 -0.07 -0.06 -0.04 1.49 1.34 1r53A1 ILE 249 HG13 0.00 0.16 0.06 -0.04 1.21 1.39 1r53A1 ILE 249 HG23 0.19 0.02 -0.04 -0.04 0.93 1.06 1r53A1 ILE 249 HD13 0.15 -0.03 -0.09 -0.04 0.88 0.87 1r53A1 PRO 250 HA 0.03 0.04 0.49 -0.51 4.44 4.49 1r53A1 PRO 250 HB2 0.04 0.01 -0.02 -0.04 2.28 2.26 1r53A1 PRO 250 HB3 0.02 0.03 0.07 -0.04 2.02 2.09 1r53A1 PRO 250 HG2 0.00 -0.03 0.02 -0.04 2.03 1.99 1r53A1 PRO 250 HG3 0.00 0.07 0.03 -0.04 2.03 2.09 1r53A1 PRO 250 HD2 0.03 0.01 0.19 -0.04 3.68 3.87 1r53A1 PRO 250 HD3 0.00 0.25 0.21 -0.04 3.65 4.07 1r53A1 ALA 251 H 0.04 0.15 0.14 -0.55 8.40 8.19 1r53A1 ALA 251 HA 0.05 0.00 0.32 -0.75 4.34 3.95 1r53A1 ALA 251 HB3 0.16 0.07 0.04 -0.04 1.41 1.64 1r53A1 SER 252 H 0.03 0.47 -0.53 -0.55 8.46 7.88 1r53A1 SER 252 HA -0.62 0.00 0.75 -0.75 4.49 3.86 1r53A1 SER 252 HB2 -0.24 0.00 0.09 -0.04 3.95 3.75 1r53A1 SER 252 HB3 -0.09 0.00 0.15 -0.04 3.93 3.95 1r53A1 LYS 253 H -0.25 0.57 0.31 -0.55 8.42 8.50 1r53A1 LYS 253 HA -0.06 0.22 0.88 -0.75 4.32 4.60 1r53A1 LYS 253 HB2 -0.09 -0.03 -0.06 -0.04 1.87 1.65 1r53A1 LYS 253 HB3 -0.06 -0.05 0.13 -0.04 1.79 1.78 1r53A1 LYS 253 HG2 -0.05 0.03 -0.23 -0.04 1.46 1.16 1r53A1 LYS 253 HG3 -0.04 -0.07 -0.09 -0.04 1.46 1.22 1r53A1 LYS 253 HD2 -0.04 0.29 -0.21 -0.04 1.69 1.69 1r53A1 LYS 253 HD3 -0.02 -0.04 -0.14 -0.04 1.68 1.43 1r53A1 LYS 253 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.85 1r53A1 LYS 253 HE3 -0.03 -0.03 0.03 -0.04 2.99 2.92 1r53A1 GLY 254 H -0.12 0.24 0.15 -0.55 8.43 8.15 1r53A1 GLY 254 HA2 0.04 0.08 0.37 -0.51 4.01 4.00 1r53A1 GLY 254 HA3 0.02 0.02 0.44 -0.51 4.01 3.98 1r53A1 PHE 255 H 0.19 0.28 0.19 -0.55 8.34 8.44 1r53A1 PHE 255 HA 0.04 0.28 0.70 -0.75 4.62 4.88 1r53A1 PHE 255 HB2 -0.04 0.15 -0.05 -0.04 3.15 3.16 1r53A1 PHE 255 HB3 -0.02 -0.05 -0.02 -0.04 3.06 2.93 1r53A1 PHE 255 HD2 -0.09 0.01 -0.17 -0.04 7.28 6.99 1r53A1 PHE 255 HE2 -0.69 -0.03 -0.17 -0.04 7.38 6.45 1r53A1 PHE 255 HZ -0.29 -0.04 -0.13 -0.04 7.32 6.82 1r53A1 GLU 256 H -0.50 0.54 0.37 -0.55 8.60 8.46 1r53A1 GLU 256 HA -0.19 0.11 0.46 -0.75 4.29 3.91 1r53A1 GLU 256 HB2 -0.07 -0.09 0.13 -0.04 2.09 2.02 1r53A1 GLU 256 HB3 0.12 0.10 0.08 -0.04 1.99 2.25 1r53A1 GLU 256 HG2 0.03 0.08 -0.05 -0.04 2.34 2.36 1r53A1 GLU 256 HG3 -0.07 -0.04 -0.00 -0.04 2.34 2.19 1r53A1 ILE 257 H -0.17 0.18 0.17 -0.55 8.25 7.88 1r53A1 ILE 257 HA -0.21 0.27 1.16 -0.75 4.18 4.65 1r53A1 ILE 257 HB -0.05 -0.02 -0.07 -0.04 1.89 1.71 1r53A1 ILE 257 HG12 -0.13 0.09 0.00 -0.04 1.49 1.42 1r53A1 ILE 257 HG13 -0.13 0.21 0.24 -0.04 1.21 1.49 1r53A1 ILE 257 HG23 0.01 -0.02 0.00 -0.04 0.93 0.88 1r53A1 ILE 257 HD13 0.07 0.01 -0.05 -0.04 0.88 0.86 1r53A1 GLY 258 H -0.56 0.58 0.30 -0.55 8.43 8.21 1r53A1 GLY 258 HA2 -0.89 0.00 0.22 -0.51 4.01 2.83 1r53A1 GLY 258 HA3 -0.24 0.07 -0.04 -0.51 4.01 3.29 1r53A1 SER 259 H -0.02 0.54 0.29 -0.55 8.46 8.72 1r53A1 SER 259 HA 0.07 -0.06 0.30 -0.75 4.49 4.05 1r53A1 SER 259 HB2 0.26 -0.12 0.12 -0.04 3.95 4.17 1r53A1 SER 259 HB3 0.11 0.02 0.19 -0.04 3.93 4.21 1r53A1 GLY 260 H -0.05 0.29 -0.15 -0.55 8.43 7.98 1r53A1 GLY 260 HA2 -0.13 0.05 0.26 -0.51 4.01 3.68 1r53A1 GLY 260 HA3 -0.01 0.00 0.12 -0.51 4.01 3.61 1r53A1 PHE 261 H 0.14 0.15 0.16 -0.55 8.34 8.23 1r53A1 PHE 261 HA 0.02 0.12 0.49 -0.75 4.62 4.49 1r53A1 PHE 261 HB2 -0.00 -0.02 0.11 -0.04 3.15 3.20 1r53A1 PHE 261 HB3 0.01 0.03 -0.02 -0.04 3.06 3.04 1r53A1 PHE 261 HD2 -0.00 -0.02 0.04 -0.04 7.28 7.26 1r53A1 PHE 261 HE2 0.01 0.04 0.01 -0.04 7.38 7.40 1r53A1 PHE 261 HZ 0.01 0.04 0.02 -0.04 7.32 7.35 1r53A1 GLN 262 H 0.14 0.14 0.02 -0.55 8.47 8.22 1r53A1 GLN 262 HA 0.11 0.10 0.47 -0.75 4.36 4.28 1r53A1 GLN 262 HB2 0.06 0.00 0.06 -0.04 2.15 2.23 1r53A1 GLN 262 HB3 0.07 0.07 0.12 -0.04 2.02 2.24 1r53A1 GLN 262 HG2 0.12 0.04 -0.33 -0.04 2.40 2.19 1r53A1 GLN 262 HG3 0.08 -0.00 -0.03 -0.04 2.39 2.40 1r53A1 GLN 262 HE21 -0.05 -0.11 -0.22 -0.04 6.97 6.55 1r53A1 GLN 262 HE22 0.02 0.15 0.00 -0.04 7.69 7.82 1r53A1 GLY 263 H 0.12 0.59 -0.29 -0.55 8.43 8.31 1r53A1 GLY 263 HA2 0.25 0.00 0.32 -0.51 4.01 4.06 1r53A1 GLY 263 HA3 0.32 0.01 0.22 -0.51 4.01 4.05 1r53A1 VAL 264 H 0.09 0.27 -0.63 -0.55 8.24 7.42 1r53A1 VAL 264 HA 0.06 0.05 0.50 -0.75 4.13 3.98 1r53A1 VAL 264 HB 0.08 0.17 0.07 -0.04 2.12 2.41 1r53A1 VAL 264 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.88 1r53A1 VAL 264 HG23 -0.01 0.00 0.06 -0.04 0.95 0.97 1r53A1 SER 265 H 0.09 0.34 -0.21 -0.55 8.46 8.14 1r53A1 SER 265 HA 0.05 0.07 0.53 -0.75 4.49 4.38 1r53A1 SER 265 HB2 0.05 0.15 0.08 -0.04 3.95 4.19 1r53A1 SER 265 HB3 0.03 -0.06 0.08 -0.04 3.93 3.94 1r53A1 VAL 266 H 0.13 0.47 -0.50 -0.55 8.24 7.79 1r53A1 VAL 266 HA -0.05 0.15 0.85 -0.75 4.13 4.33 1r53A1 VAL 266 HB -0.10 0.08 0.10 -0.04 2.12 2.15 1r53A1 VAL 266 HG13 -0.70 0.02 -0.09 -0.04 0.97 0.16 1r53A1 VAL 266 HG23 -0.16 -0.02 -0.13 -0.04 0.95 0.59 1r53A1 PRO 267 HA 0.08 0.11 0.45 -0.51 4.44 4.57 1r53A1 PRO 267 HB2 0.04 -0.17 0.02 -0.04 2.28 2.13 1r53A1 PRO 267 HB3 0.03 0.08 0.14 -0.04 2.02 2.23 1r53A1 PRO 267 HG2 0.00 -0.03 0.09 -0.04 2.03 2.06 1r53A1 PRO 267 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1r53A1 PRO 267 HD2 -0.06 0.07 0.25 -0.04 3.68 3.90 1r53A1 PRO 267 HD3 -0.00 0.26 0.19 -0.04 3.65 4.06 1r53A1 GLY 268 H 0.08 0.16 0.19 -0.55 8.43 8.32 1r53A1 GLY 268 HA2 0.20 0.13 0.41 -0.51 4.01 4.24 1r53A1 GLY 268 HA3 0.07 0.07 0.35 -0.51 4.01 3.99 1r53A1 SER 269 H 0.07 0.07 -0.14 -0.55 8.46 7.91 1r53A1 SER 269 HA 0.07 0.08 0.37 -0.75 4.49 4.25 1r53A1 SER 269 HB2 0.07 0.07 -0.00 -0.04 3.95 4.04 1r53A1 SER 269 HB3 0.05 0.01 0.09 -0.04 3.93 4.05 1r53A1 LYS 270 H 0.05 0.14 -0.29 -0.55 8.42 7.76 1r53A1 LYS 270 HA 0.12 0.10 0.48 -0.75 4.32 4.26 1r53A1 LYS 270 HB2 -0.29 0.13 -0.00 -0.04 1.87 1.67 1r53A1 LYS 270 HB3 -0.55 -0.00 -0.00 -0.04 1.79 1.19 1r53A1 LYS 270 HG2 0.22 0.00 0.00 -0.04 1.46 1.65 1r53A1 LYS 270 HG3 0.03 -0.05 0.03 -0.04 1.46 1.43 1r53A1 LYS 270 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 1r53A1 LYS 270 HD3 1.27 0.01 0.01 -0.04 1.68 2.93 1r53A1 LYS 270 HE2 0.09 -0.01 0.01 -0.04 2.99 3.04 1r53A1 LYS 270 HE3 0.04 -0.00 0.02 -0.04 2.99 3.02 1r53A1 HIS 271 H 0.17 0.28 -0.21 -0.55 8.41 8.10 1r53A1 HIS 271 HA 0.30 -0.01 0.53 -0.75 4.63 4.69 1r53A1 HIS 271 HB2 0.07 0.10 0.16 -0.04 3.26 3.55 1r53A1 HIS 271 HB3 0.07 -0.08 -0.01 -0.04 3.20 3.14 1r53A1 HIS 271 HD2 0.07 0.10 -0.31 -0.04 6.97 6.78 1r53A1 HIS 271 HE1 0.17 -0.15 0.02 -0.04 7.75 7.75 1r53A1 ASN 272 H 0.14 0.32 -0.22 -0.55 8.53 8.22 1r53A1 ASN 272 HA 0.07 0.17 0.63 -0.75 4.76 4.88 1r53A1 ASN 272 HB2 0.07 0.05 0.05 -0.04 2.88 3.01 1r53A1 ASN 272 HB3 0.05 -0.04 0.00 -0.04 2.79 2.75 1r53A1 ASN 272 HD21 0.02 -0.05 -0.02 -0.04 7.03 6.94 1r53A1 ASN 272 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.72 1r53A1 ASP 273 H 0.10 0.38 0.06 -0.55 8.40 8.39 1r53A1 ASP 273 HA 0.06 -0.00 0.32 -0.75 4.63 4.25 1r53A1 ASP 273 HB2 0.14 0.06 0.16 -0.04 2.71 3.02 1r53A1 ASP 273 HB3 0.13 -0.06 0.12 -0.04 2.70 2.85 1r53A1 PRO 274 HA -0.21 0.09 0.55 -0.51 4.44 4.36 1r53A1 PRO 274 HB2 -0.78 0.01 0.02 -0.04 2.28 1.49 1r53A1 PRO 274 HB3 -0.22 0.02 0.16 -0.04 2.02 1.93 1r53A1 PRO 274 HG2 0.17 0.00 0.09 -0.04 2.03 2.25 1r53A1 PRO 274 HG3 0.03 0.02 0.11 -0.04 2.03 2.14 1r53A1 PRO 274 HD2 0.08 0.04 0.26 -0.04 3.68 4.02 1r53A1 PRO 274 HD3 0.02 0.17 0.23 -0.04 3.65 4.03 1r53A1 PHE 275 H 0.14 0.13 -0.24 -0.55 8.34 7.81 1r53A1 PHE 275 HA 0.09 0.35 0.63 -0.75 4.62 4.94 1r53A1 PHE 275 HB2 0.04 -0.10 -0.03 -0.04 3.15 3.01 1r53A1 PHE 275 HB3 0.05 0.10 0.08 -0.04 3.06 3.25 1r53A1 PHE 275 HD2 0.04 0.03 -0.16 -0.04 7.28 7.15 1r53A1 PHE 275 HE2 0.02 -0.03 -0.05 -0.04 7.38 7.29 1r53A1 PHE 275 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 1r53A1 TYR 276 H 0.28 0.58 0.09 -0.55 8.29 8.69 1r53A1 TYR 276 HA 0.08 0.16 0.69 -0.75 4.56 4.72 1r53A1 TYR 276 HB2 0.10 0.12 -0.21 -0.04 3.06 3.03 1r53A1 TYR 276 HB3 0.11 0.06 -0.03 -0.04 2.98 3.07 1r53A1 TYR 276 HD2 0.04 0.04 0.05 -0.04 7.15 7.25 1r53A1 TYR 276 HE2 -0.08 -0.05 0.01 -0.04 6.85 6.69 1r53A1 ARG 285 HA 0.12 -0.07 0.29 -0.75 4.34 3.92 1r53A1 ARG 285 HB2 0.14 -0.09 -9.27 -0.04 1.90 -7.36 1r53A1 ARG 285 HB3 0.14 0.09 0.47 -0.04 1.80 2.46 1r53A1 ARG 285 HG2 0.07 -0.03 0.20 -0.04 1.67 1.87 1r53A1 ARG 285 HG3 0.06 -0.05 -0.15 -0.04 1.67 1.49 1r53A1 ARG 285 HD2 0.02 -0.04 -0.19 -0.04 3.22 2.96 1r53A1 ARG 285 HD3 0.05 0.09 0.10 -0.04 3.22 3.42 1r53A1 THR 286 H 0.12 0.02 0.05 -0.55 8.28 7.91 1r53A1 THR 286 HA -0.08 0.18 0.41 -0.75 4.39 4.14 1r53A1 THR 286 HB 0.03 -0.08 0.12 -0.04 4.32 4.35 1r53A1 THR 286 HG23 -0.07 0.05 -0.00 -0.04 1.22 1.16 1r53A1 LYS 287 H -0.17 0.40 0.19 -0.55 8.42 8.28 1r53A1 LYS 287 HA 0.04 -0.01 0.30 -0.75 4.32 3.89 1r53A1 LYS 287 HE2 -0.06 -0.03 0.01 -0.04 2.99 2.87 1r53A1 LYS 287 HE3 -0.03 -0.06 -0.04 -0.04 2.99 2.82 1r53A1 THR 288 H 0.01 0.09 0.10 -0.55 8.28 7.94 1r53A1 THR 288 HA -0.02 0.13 0.70 -0.75 4.39 4.45 1r53A1 THR 288 HB -0.08 0.01 0.01 -0.04 4.32 4.21 1r53A1 THR 288 HG23 0.02 0.00 -0.10 -0.04 1.22 1.10 1r53A1 ASN 289 H -0.02 0.17 0.07 -0.55 8.53 8.21 1r53A1 ASN 289 HA 0.02 0.06 0.74 -0.75 4.76 4.82 1r53A1 ASN 289 HB2 0.04 0.06 0.14 -0.04 2.88 3.08 1r53A1 ASN 289 HB3 0.09 0.06 0.21 -0.04 2.79 3.11 1r53A1 ASN 289 HD21 0.13 0.66 0.01 -0.04 7.03 7.79 1r53A1 ASN 289 HD22 0.13 -0.05 0.06 -0.04 7.74 7.84 1r53A1 ASN 290 H -0.02 0.43 0.10 -0.55 8.53 8.49 1r53A1 ASN 290 HA -0.04 0.14 0.79 -0.75 4.76 4.89 1r53A1 ASN 290 HB2 0.04 0.14 0.09 -0.04 2.88 3.10 1r53A1 ASN 290 HB3 0.05 -0.07 0.09 -0.04 2.79 2.82 1r53A1 ASN 290 HD21 -0.09 -0.07 -0.01 -0.04 7.03 6.81 1r53A1 ASN 290 HD22 -0.00 0.27 0.12 -0.04 7.74 8.09 1r53A1 SER 291 H 0.00 0.12 0.08 -0.55 8.46 8.12 1r53A1 SER 291 HA -0.04 0.16 0.58 -0.75 4.49 4.44 1r53A1 SER 291 HB2 -0.03 0.28 0.18 -0.04 3.95 4.34 1r53A1 SER 291 HB3 -0.01 0.07 0.14 -0.04 3.93 4.09 1r53A1 GLY 292 H -0.08 0.10 -0.38 -0.55 8.43 7.53 1r53A1 GLY 292 HA2 -0.60 0.13 0.31 -0.51 4.01 3.33 1r53A1 GLY 292 HA3 -0.45 0.09 0.66 -0.51 4.01 3.80 1r53A1 GLY 293 H -0.03 -0.07 -0.16 -0.55 8.43 7.62 1r53A1 GLY 293 HA2 0.01 -0.11 0.09 -0.51 4.01 3.49 1r53A1 GLY 293 HA3 0.01 0.25 0.02 -0.51 4.01 3.79 1r53A1 VAL 294 H -0.03 0.19 -0.28 -0.55 8.24 7.58 1r53A1 VAL 294 HA -0.01 0.34 0.73 -0.75 4.13 4.44 1r53A1 VAL 294 HB -0.01 -0.16 -0.18 -0.04 2.12 1.73 1r53A1 VAL 294 HG13 0.01 0.01 -0.36 -0.04 0.97 0.58 1r53A1 VAL 294 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 1r53A1 GLN 295 H -0.01 0.81 0.19 -0.55 8.47 8.92 1r53A1 GLN 295 HA -0.02 0.11 0.56 -0.75 4.36 4.26 1r53A1 GLN 295 HB2 -0.01 0.06 0.04 -0.04 2.15 2.21 1r53A1 GLN 295 HB3 -0.01 0.03 -0.09 -0.04 2.02 1.91 1r53A1 GLN 295 HG2 -0.01 0.00 0.06 -0.04 2.40 2.41 1r53A1 GLN 295 HG3 -0.01 0.00 -0.09 -0.04 2.39 2.25 1r53A1 GLN 295 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.94 1r53A1 GLN 295 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 1r53A1 GLY 296 H -0.02 0.18 0.09 -0.55 8.43 8.13 1r53A1 GLY 296 HA2 -0.03 0.05 0.32 -0.51 4.01 3.84 1r53A1 GLY 296 HA3 -0.02 0.14 0.49 -0.51 4.01 4.10 1r53A1 GLY 297 H -0.02 0.03 -0.41 -0.55 8.43 7.48 1r53A1 GLY 297 HA2 -0.02 -0.11 0.22 -0.51 4.01 3.59 1r53A1 GLY 297 HA3 -0.03 0.11 0.38 -0.51 4.01 3.96 1r53A1 ILE 298 H -0.01 0.48 -0.37 -0.55 8.25 7.79 1r53A1 ILE 298 HA -0.01 0.33 0.98 -0.75 4.18 4.73 1r53A1 ILE 298 HB -0.00 0.01 -0.19 -0.04 1.89 1.66 1r53A1 ILE 298 HG12 -0.01 0.07 -0.03 -0.04 1.49 1.48 1r53A1 ILE 298 HG13 -0.01 -0.05 -0.21 -0.04 1.21 0.91 1r53A1 ILE 298 HG23 -0.01 0.02 -0.38 -0.04 0.93 0.52 1r53A1 ILE 298 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 1r53A1 SER 299 H 0.00 0.57 0.29 -0.55 8.46 8.78 1r53A1 SER 299 HA 0.01 0.30 0.60 -0.75 4.49 4.64 1r53A1 SER 299 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 1r53A1 SER 299 HB3 0.01 0.01 0.16 -0.04 3.93 4.08 1r53A1 ASN 300 H 0.00 0.43 0.15 -0.55 8.53 8.57 1r53A1 ASN 300 HA 0.00 0.21 0.89 -0.75 4.76 5.11 1r53A1 ASN 300 HB2 -0.00 0.03 0.14 -0.04 2.88 3.01 1r53A1 ASN 300 HB3 -0.00 0.03 -0.04 -0.04 2.79 2.74 1r53A1 ASN 300 HD21 -0.00 -0.14 -0.16 -0.04 7.03 6.69 1r53A1 ASN 300 HD22 -0.00 0.08 -0.16 -0.04 7.74 7.61 1r53A1 GLY 301 H 0.01 0.17 -0.18 -0.55 8.43 7.88 1r53A1 GLY 301 HA2 0.01 0.31 0.24 -0.51 4.01 4.05 1r53A1 GLY 301 HA3 0.00 0.09 0.47 -0.51 4.01 4.07 1r53A1 GLU 302 H 0.01 -0.04 -0.56 -0.55 8.60 7.47 1r53A1 GLU 302 HA 0.01 0.00 0.72 -0.75 4.29 4.27 1r53A1 GLU 302 HB2 0.02 0.00 -0.01 -0.04 2.09 2.06 1r53A1 GLU 302 HB3 0.03 0.00 0.12 -0.04 1.99 2.10 1r53A1 GLU 302 HG2 0.01 0.00 -0.00 -0.04 2.34 2.30 1r53A1 GLU 302 HG3 0.01 0.06 -0.07 -0.04 2.34 2.30 1r53A1 ASN 303 H 0.03 0.10 0.11 -0.55 8.53 8.22 1r53A1 ASN 303 HA 0.04 0.24 0.61 -0.75 4.76 4.91 1r53A1 ASN 303 HB2 0.08 -0.13 0.06 -0.04 2.88 2.84 1r53A1 ASN 303 HB3 0.08 0.13 -0.08 -0.04 2.79 2.89 1r53A1 ASN 303 HD21 -0.04 0.05 -0.07 -0.04 7.03 6.93 1r53A1 ASN 303 HD22 -0.06 -0.06 -0.13 -0.04 7.74 7.45 1r53A1 ILE 304 H 0.07 0.40 0.30 -0.55 8.25 8.48 1r53A1 ILE 304 HA 0.03 0.37 0.62 -0.75 4.18 4.45 1r53A1 ILE 304 HB 0.13 -0.06 0.15 -0.04 1.89 2.06 1r53A1 ILE 304 HG12 0.05 0.04 0.00 -0.04 1.49 1.54 1r53A1 ILE 304 HG13 0.07 -0.02 0.00 -0.04 1.21 1.22 1r53A1 ILE 304 HG23 0.23 0.01 -0.14 -0.04 0.93 0.99 1r53A1 ILE 304 HD13 0.05 0.01 -0.07 -0.04 0.88 0.83 1r53A1 TYR 305 H -0.24 0.21 0.21 -0.55 8.29 7.92 1r53A1 TYR 305 HA -0.08 0.46 0.58 -0.75 4.56 4.77 1r53A1 TYR 305 HB2 -0.03 0.04 0.07 -0.04 3.06 3.11 1r53A1 TYR 305 HB3 -0.04 0.05 0.02 -0.04 2.98 2.97 1r53A1 TYR 305 HD2 0.05 0.05 -0.27 -0.04 7.15 6.93 1r53A1 TYR 305 HE2 0.05 0.08 -0.06 -0.04 6.85 6.88 1r53A1 PHE 306 H -0.37 0.59 0.38 -0.55 8.34 8.40 1r53A1 PHE 306 HA -0.18 0.12 0.87 -0.75 4.62 4.67 1r53A1 PHE 306 HB2 -0.74 0.10 0.15 -0.04 3.15 2.62 1r53A1 PHE 306 HB3 -0.23 -0.06 -0.09 -0.04 3.06 2.64 1r53A1 PHE 306 HD2 0.01 -0.01 -0.32 -0.04 7.28 6.92 1r53A1 PHE 306 HE2 0.12 0.01 -0.19 -0.04 7.38 7.28 1r53A1 PHE 306 HZ 0.10 0.04 -0.15 -0.04 7.32 7.27 1r53A1 SER 307 H -0.10 0.52 0.41 -0.55 8.46 8.75 1r53A1 SER 307 HA -0.05 0.34 1.20 -0.75 4.49 5.23 1r53A1 SER 307 HB2 -0.01 -0.08 -0.02 -0.04 3.95 3.80 1r53A1 SER 307 HB3 -0.02 -0.00 -0.09 -0.04 3.93 3.78 1r53A1 VAL 308 H 0.04 0.69 0.34 -0.55 8.24 8.76 1r53A1 VAL 308 HA -0.01 0.19 0.76 -0.75 4.13 4.31 1r53A1 VAL 308 HB 0.14 -0.06 0.13 -0.04 2.12 2.28 1r53A1 VAL 308 HG13 -0.41 0.11 -0.05 -0.04 0.97 0.58 1r53A1 VAL 308 HG23 0.31 -0.01 -0.19 -0.04 0.95 1.03 1r53A1 PRO 309 HA -0.01 0.23 0.85 -0.51 4.44 5.00 1r53A1 PRO 309 HB2 -0.07 0.06 -0.08 -0.04 2.28 2.14 1r53A1 PRO 309 HB3 -0.05 -0.00 -0.02 -0.04 2.02 1.90 1r53A1 PRO 309 HG2 -0.10 -0.04 -0.23 -0.04 2.03 1.61 1r53A1 PRO 309 HG3 -0.07 0.05 -0.12 -0.04 2.03 1.85 1r53A1 PRO 309 HD2 -0.15 0.10 0.21 -0.04 3.68 3.79 1r53A1 PRO 309 HD3 -0.04 0.12 -0.08 -0.04 3.65 3.61 1r53A1 PHE 310 H 0.14 0.66 0.42 -0.55 8.34 9.01 1r53A1 PHE 310 HA -0.00 0.36 0.95 -0.75 4.62 5.18 1r53A1 PHE 310 HB2 -0.00 -0.15 0.01 -0.04 3.15 2.96 1r53A1 PHE 310 HB3 -0.01 0.14 -0.08 -0.04 3.06 3.07 1r53A1 PHE 310 HD2 0.00 0.03 -0.23 -0.04 7.28 7.04 1r53A1 PHE 310 HE2 0.01 0.01 -0.11 -0.04 7.38 7.25 1r53A1 PHE 310 HZ 0.03 -0.02 -0.08 -0.04 7.32 7.21 1r53A1 LYS 311 H 0.08 0.74 0.28 -0.55 8.42 8.96 1r53A1 LYS 311 HA 0.03 -0.01 0.80 -0.75 4.32 4.38 1r53A1 LYS 311 HB2 0.01 0.11 0.09 -0.04 1.87 2.03 1r53A1 LYS 311 HB3 0.02 0.04 -0.05 -0.04 1.79 1.76 1r53A1 LYS 311 HG2 -0.01 -0.20 0.10 -0.04 1.46 1.31 1r53A1 LYS 311 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 1r53A1 LYS 311 HD2 -0.01 0.07 -0.01 -0.04 1.69 1.70 1r53A1 LYS 311 HD3 -0.02 0.07 0.01 -0.04 1.68 1.70 1r53A1 LYS 311 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.88 1r53A1 LYS 311 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 1r53A1 SER 312 H 0.01 0.07 0.06 -0.55 8.46 8.06 1r53A1 SER 312 HA 0.03 0.14 0.53 -0.75 4.49 4.43 1r53A1 SER 312 HB2 -0.01 -0.10 -0.19 -0.04 3.95 3.61 1r53A1 SER 312 HB3 0.03 0.08 -0.24 -0.04 3.93 3.77 1r53A1 VAL 313 H -0.01 0.04 -0.13 -0.55 8.24 7.58 1r53A1 VAL 313 HA -0.06 0.58 0.95 -0.75 4.13 4.83 1r53A1 VAL 313 HB -0.13 0.09 -0.65 -0.04 2.12 1.39 1r53A1 VAL 313 HG13 -0.32 0.02 -0.44 -0.04 0.97 0.18 1r53A1 VAL 313 HG23 -0.05 -0.04 -0.04 -0.04 0.95 0.78 1r53A1 ARG 337 HA -0.07 -0.10 0.25 -0.75 4.34 3.68 1r53A1 ARG 337 HB2 -0.02 -0.02 0.07 -0.04 1.90 1.88 1r53A1 ARG 337 HB3 -0.00 0.09 0.02 -0.04 1.80 1.86 1r53A1 ARG 337 HG2 0.00 -0.02 0.07 -0.04 1.67 1.68 1r53A1 ARG 337 HG3 -0.02 -0.04 0.07 -0.04 1.67 1.65 1r53A1 ARG 337 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 1r53A1 ARG 337 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 1r53A1 HIS 338 H 0.06 0.05 0.07 -0.55 8.41 8.04 1r53A1 HIS 338 HA -0.00 0.08 0.41 -0.75 4.63 4.36 1r53A1 HIS 338 HB2 0.01 0.04 -0.08 -0.04 3.26 3.19 1r53A1 HIS 338 HB3 0.01 -0.03 -0.24 -0.04 3.20 2.89 1r53A1 HIS 338 HD2 0.01 -0.00 -0.00 -0.04 6.97 6.92 1r53A1 HIS 338 HE1 -0.01 -0.04 0.01 -0.04 7.75 7.66 1r53A1 ASP 339 H 0.12 -0.03 0.09 -0.55 8.40 8.03 1r53A1 ASP 339 HA 0.04 0.26 0.89 -0.75 4.63 5.06 1r53A1 ASP 339 HB2 0.03 -0.01 0.24 -0.04 2.71 2.94 1r53A1 ASP 339 HB3 0.01 -0.34 0.14 -0.04 2.70 2.47 1r53A1 PRO 340 HA 0.03 -0.00 0.44 -0.51 4.44 4.40 1r53A1 PRO 340 HB2 0.04 0.09 0.33 -0.04 2.28 2.70 1r53A1 PRO 340 HB3 0.04 -0.35 0.36 -0.04 2.02 2.03 1r53A1 PRO 340 HG2 0.06 0.10 0.11 -0.04 2.03 2.26 1r53A1 PRO 340 HG3 0.05 0.28 0.08 -0.04 2.03 2.40 1r53A1 PRO 340 HD2 0.03 0.07 0.30 -0.04 3.68 4.03 1r53A1 PRO 340 HD3 0.03 0.23 -0.10 -0.04 3.65 3.77 1r53A1 ALA 341 H 0.01 0.24 -0.23 -0.55 8.40 7.87 1r53A1 ALA 341 HA -0.01 0.21 0.85 -0.75 4.34 4.64 1r53A1 ALA 341 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 1r53A1 VAL 342 H -0.01 0.04 -0.35 -0.55 8.24 7.37 1r53A1 VAL 342 HA -0.07 0.11 0.29 -0.75 4.13 3.69 1r53A1 VAL 342 HB -0.01 0.01 0.06 -0.04 2.12 2.15 1r53A1 VAL 342 HG13 0.02 0.04 -0.21 -0.04 0.97 0.78 1r53A1 VAL 342 HG23 -0.06 0.05 -0.10 -0.04 0.95 0.79 1r53A1 THR 343 H -0.05 0.11 -0.35 -0.55 8.28 7.44 1r53A1 THR 343 HA -0.32 0.06 0.10 -0.75 4.39 3.48 1r53A1 THR 343 HB -0.02 0.09 0.04 -0.04 4.32 4.39 1r53A1 THR 343 HG23 0.02 0.01 -0.26 -0.04 1.22 0.94 1r53A1 PRO 344 HA -0.04 0.02 0.49 -0.51 4.44 4.40 1r53A1 PRO 344 HB2 -0.02 0.08 -0.01 -0.04 2.28 2.28 1r53A1 PRO 344 HB3 -0.01 0.16 0.10 -0.04 2.02 2.23 1r53A1 PRO 344 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 1r53A1 PRO 344 HG3 -0.00 -0.01 0.07 -0.04 2.03 2.05 1r53A1 PRO 344 HD2 -0.03 -0.06 -0.07 -0.04 3.68 3.47 1r53A1 PRO 344 HD3 -0.02 0.08 0.08 -0.04 3.65 3.76 1r53A1 ARG 345 H -0.08 0.43 -0.34 -0.55 8.46 7.91 1r53A1 ARG 345 HA -0.05 0.11 0.43 -0.75 4.34 4.07 1r53A1 ARG 345 HB2 -0.09 0.09 0.01 -0.04 1.90 1.86 1r53A1 ARG 345 HB3 -0.07 -0.03 0.04 -0.04 1.80 1.70 1r53A1 ARG 345 HG2 -0.04 0.11 0.06 -0.04 1.67 1.77 1r53A1 ARG 345 HG3 -0.04 -0.04 0.04 -0.04 1.67 1.58 1r53A1 ARG 345 HD2 -0.02 -0.13 -0.08 -0.04 3.22 2.94 1r53A1 ARG 345 HD3 -0.04 -0.06 -0.26 -0.04 3.22 2.82 1r53A1 ALA 346 H -0.22 0.46 -0.38 -0.55 8.40 7.71 1r53A1 ALA 346 HA -0.17 0.03 0.58 -0.75 4.34 4.02 1r53A1 ALA 346 HB3 -0.67 0.03 0.07 -0.04 1.41 0.79 1r53A1 ILE 347 H -0.09 0.45 -0.38 -0.55 8.25 7.68 1r53A1 ILE 347 HA -0.03 -0.07 0.23 -0.75 4.18 3.56 1r53A1 ILE 347 HB -0.02 0.29 0.10 -0.04 1.89 2.22 1r53A1 ILE 347 HG12 -0.01 -0.16 -0.26 -0.04 1.49 1.02 1r53A1 ILE 347 HG13 -0.05 0.03 -0.08 -0.04 1.21 1.07 1r53A1 ILE 347 HG23 0.02 -0.04 -0.19 -0.04 0.93 0.68 1r53A1 ILE 347 HD13 0.03 0.03 0.00 -0.04 0.88 0.90 1r53A1 PRO 348 HA 0.01 0.01 0.50 -0.51 4.44 4.44 1r53A1 PRO 348 HB2 -0.01 0.01 -0.09 -0.04 2.28 2.14 1r53A1 PRO 348 HB3 -0.00 -0.01 0.03 -0.04 2.02 2.00 1r53A1 PRO 348 HG2 -0.02 0.12 -0.15 -0.04 2.03 1.94 1r53A1 PRO 348 HG3 -0.01 0.07 -0.23 -0.04 2.03 1.82 1r53A1 PRO 348 HD2 -0.05 0.33 -0.35 -0.04 3.68 3.57 1r53A1 PRO 348 HD3 -0.02 0.17 -0.01 -0.04 3.65 3.74 1r53A1 ILE 349 H -0.02 0.36 -0.34 -0.55 8.25 7.70 1r53A1 ILE 349 HA -0.00 0.01 0.34 -0.75 4.18 3.77 1r53A1 ILE 349 HB 0.02 0.11 0.06 -0.04 1.89 2.03 1r53A1 ILE 349 HG12 -0.02 -0.07 -0.02 -0.04 1.49 1.33 1r53A1 ILE 349 HG13 -0.04 0.11 0.08 -0.04 1.21 1.31 1r53A1 ILE 349 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1r53A1 ILE 349 HD13 -0.04 0.01 0.01 -0.04 0.88 0.82 1r53A1 VAL 350 H 0.04 0.61 -0.08 -0.55 8.24 8.26 1r53A1 VAL 350 HA 0.14 0.03 0.37 -0.75 4.13 3.92 1r53A1 VAL 350 HB 0.07 0.13 0.04 -0.04 2.12 2.32 1r53A1 VAL 350 HG13 0.18 -0.02 -0.25 -0.04 0.97 0.84 1r53A1 VAL 350 HG23 0.23 0.04 -0.05 -0.04 0.95 1.13 1r53A1 GLU 351 H 0.04 0.62 -0.19 -0.55 8.60 8.53 1r53A1 GLU 351 HA 0.07 -0.01 0.36 -0.75 4.29 3.95 1r53A1 GLU 351 HB2 0.02 0.09 0.10 -0.04 2.09 2.26 1r53A1 GLU 351 HB3 0.03 -0.03 -0.05 -0.04 1.99 1.90 1r53A1 GLU 351 HG2 0.03 -0.08 -0.13 -0.04 2.34 2.11 1r53A1 GLU 351 HG3 0.03 0.18 0.03 -0.04 2.34 2.54 1r53A1 ALA 352 H 0.02 0.64 -0.24 -0.55 8.40 8.28 1r53A1 ALA 352 HA 0.02 -0.03 0.37 -0.75 4.34 3.95 1r53A1 ALA 352 HB3 0.00 0.07 0.07 -0.04 1.41 1.51 1r53A1 MET 353 H 0.01 0.73 -0.14 -0.55 8.47 8.52 1r53A1 MET 353 HA -0.12 -0.02 0.28 -0.75 4.52 3.90 1r53A1 MET 353 HB2 0.01 0.10 0.04 -0.04 2.15 2.27 1r53A1 MET 353 HB3 -0.10 -0.08 -0.11 -0.04 2.03 1.70 1r53A1 MET 353 HG2 -0.06 0.12 -0.03 -0.04 2.63 2.63 1r53A1 MET 353 HG3 -0.09 0.12 -0.10 -0.04 2.56 2.44 1r53A1 MET 353 HE3 -0.13 -0.02 -0.10 -0.04 2.10 1.81 1r53A1 THR 354 H 0.09 0.55 -0.33 -0.55 8.28 8.03 1r53A1 THR 354 HA 0.10 -0.03 0.35 -0.75 4.39 4.06 1r53A1 THR 354 HB 0.12 0.17 0.10 -0.04 4.32 4.67 1r53A1 THR 354 HG23 0.20 -0.03 -0.17 -0.04 1.22 1.17 1r53A1 ALA 355 H 0.04 0.60 -0.21 -0.55 8.40 8.28 1r53A1 ALA 355 HA 0.00 -0.02 0.26 -0.75 4.34 3.83 1r53A1 ALA 355 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1r53A1 LEU 356 H 0.02 0.63 -0.12 -0.55 8.37 8.35 1r53A1 LEU 356 HA -0.08 -0.03 0.35 -0.75 4.35 3.85 1r53A1 LEU 356 HB2 0.06 0.12 0.08 -0.04 1.64 1.87 1r53A1 LEU 356 HB3 0.33 -0.04 -0.09 -0.04 1.64 1.80 1r53A1 LEU 356 HG 0.04 0.15 -0.02 -0.04 1.64 1.77 1r53A1 LEU 356 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.77 1r53A1 LEU 356 HD23 0.22 -0.03 -0.22 -0.04 0.89 0.82 1r53A1 VAL 357 H 0.12 0.60 -0.22 -0.55 8.24 8.19 1r53A1 VAL 357 HA 0.19 -0.03 0.46 -0.75 4.13 3.99 1r53A1 VAL 357 HB 0.08 0.17 0.11 -0.04 2.12 2.45 1r53A1 VAL 357 HG13 0.03 -0.04 -0.24 -0.04 0.97 0.68 1r53A1 VAL 357 HG23 0.25 0.02 -0.07 -0.04 0.95 1.10 1r53A1 LEU 358 H 0.04 0.67 -0.10 -0.55 8.37 8.43 1r53A1 LEU 358 HA 0.02 -0.03 0.40 -0.75 4.35 3.99 1r53A1 LEU 358 HB2 0.01 0.08 0.03 -0.04 1.64 1.72 1r53A1 LEU 358 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 1r53A1 LEU 358 HG 0.06 0.10 -0.01 -0.04 1.64 1.75 1r53A1 LEU 358 HD13 0.06 -0.01 -0.15 -0.04 0.93 0.79 1r53A1 LEU 358 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.78 1r53A1 ALA 359 H -0.07 0.69 -0.12 -0.55 8.40 8.35 1r53A1 ALA 359 HA 0.08 0.06 0.50 -0.75 4.34 4.22 1r53A1 ALA 359 HB3 -0.46 0.03 0.10 -0.04 1.41 1.04 1r53A1 ASP 360 H -0.01 0.61 -0.03 -0.55 8.40 8.42 1r53A1 ASP 360 HA 0.13 -0.09 0.57 -0.75 4.63 4.49 1r53A1 ASP 360 HB2 0.09 0.30 0.29 -0.04 2.71 3.35 1r53A1 ASP 360 HB3 0.02 0.13 0.23 -0.04 2.70 3.04 1r53A1 ALA 361 H 0.03 0.66 -0.07 -0.55 8.40 8.47 1r53A1 ALA 361 HA 0.02 -0.05 0.39 -0.75 4.34 3.95 1r53A1 ALA 361 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 1r53A1 LEU 362 H 0.06 0.48 -0.33 -0.55 8.37 8.04 1r53A1 LEU 362 HA 0.04 0.02 0.42 -0.75 4.35 4.08 1r53A1 LEU 362 HB2 0.02 0.06 0.13 -0.04 1.64 1.81 1r53A1 LEU 362 HB3 0.14 0.08 0.17 -0.04 1.64 1.99 1r53A1 LEU 362 HG 0.09 -0.04 -0.16 -0.04 1.64 1.49 1r53A1 LEU 362 HD13 0.00 -0.01 0.05 -0.04 0.93 0.94 1r53A1 LEU 362 HD23 -0.18 0.02 -0.02 -0.04 0.89 0.67 1r53A1 LEU 363 H 0.15 0.55 -0.04 -0.55 8.37 8.49 1r53A1 LEU 363 HA 0.13 0.04 0.54 -0.75 4.35 4.30 1r53A1 LEU 363 HB2 0.10 0.04 0.21 -0.04 1.64 1.95 1r53A1 LEU 363 HB3 0.06 -0.05 0.02 -0.04 1.64 1.63 1r53A1 LEU 363 HG 0.21 0.24 0.09 -0.04 1.64 2.14 1r53A1 LEU 363 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 1r53A1 LEU 363 HD23 0.10 -0.02 0.02 -0.04 0.89 0.96 1r53A1 ILE 364 H 0.06 0.58 -0.08 -0.55 8.25 8.26 1r53A1 ILE 364 HA 0.03 -0.01 0.33 -0.75 4.18 3.78 1r53A1 ILE 364 HB 0.02 0.08 0.14 -0.04 1.89 2.09 1r53A1 ILE 364 HG12 0.01 -0.03 0.02 -0.04 1.49 1.44 1r53A1 ILE 364 HG13 0.03 0.12 0.10 -0.04 1.21 1.41 1r53A1 ILE 364 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.83 1r53A1 ILE 364 HD13 -0.01 -0.05 -0.06 -0.04 0.88 0.72 1r53A1 GLN 365 H 0.04 0.57 -0.15 -0.55 8.47 8.38 1r53A1 GLN 365 HA 0.03 0.03 0.49 -0.75 4.36 4.16 1r53A1 GLN 365 HB2 0.03 -0.01 0.13 -0.04 2.15 2.25 1r53A1 GLN 365 HB3 0.04 0.08 0.13 -0.04 2.02 2.23 1r53A1 GLN 365 HG2 0.02 -0.06 0.07 -0.04 2.40 2.40 1r53A1 GLN 365 HG3 0.02 0.04 -0.19 -0.04 2.39 2.22 1r53A1 GLN 365 HE21 0.03 -0.04 -0.06 -0.04 6.97 6.85 1r53A1 GLN 365 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.61 1r53A1 LYS 366 H 0.06 0.54 -0.14 -0.55 8.42 8.33 1r53A1 LYS 366 HA 0.07 0.00 0.68 -0.75 4.32 4.32 1r53A1 LYS 366 HB2 0.08 0.11 0.22 -0.04 1.87 2.24 1r53A1 LYS 366 HB3 0.07 -0.08 0.11 -0.04 1.79 1.85 1r53A1 LYS 366 HG2 0.06 0.08 0.06 -0.04 1.46 1.62 1r53A1 LYS 366 HG3 0.07 -0.00 0.05 -0.04 1.46 1.54 1r53A1 LYS 366 HD2 0.06 -0.02 0.05 -0.04 1.69 1.73 1r53A1 LYS 366 HD3 0.06 -0.08 0.10 -0.04 1.68 1.72 1r53A1 LYS 366 HE2 0.04 0.03 -0.05 -0.04 2.99 2.97 1r53A1 LYS 366 HE3 0.03 0.02 0.02 -0.04 2.99 3.01 1r53A1 ALA 367 H 0.05 0.50 -0.14 -0.55 8.40 8.26 1r53A1 ALA 367 HA 0.05 -0.03 0.42 -0.75 4.34 4.02 1r53A1 ALA 367 HB3 0.04 0.05 0.13 -0.04 1.41 1.59 1r53A1 ARG 368 H 0.07 0.37 -0.36 -0.55 8.46 7.99 1r53A1 ARG 368 HA 0.10 0.06 0.77 -0.75 4.34 4.52 1r53A1 ARG 368 HB2 0.03 0.08 0.06 -0.04 1.90 2.03 1r53A1 ARG 368 HB3 0.03 -0.04 0.12 -0.04 1.80 1.87 1r53A1 ARG 368 HG2 0.06 -0.03 -0.29 -0.04 1.67 1.36 1r53A1 ARG 368 HG3 0.04 0.12 -0.02 -0.04 1.67 1.77 1r53A1 ARG 368 HD2 0.02 0.01 -0.00 -0.04 3.22 3.20 1r53A1 ARG 368 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.16 1r53A1 ASP 369 H 0.09 0.28 -0.16 -0.55 8.40 8.07 1r53A1 ASP 369 HA 0.03 0.04 0.54 -0.75 4.63 4.49 1r53A1 ASP 369 HB2 0.06 0.26 0.20 -0.04 2.71 3.18 1r53A1 ASP 369 HB3 0.08 -0.10 0.16 -0.04 2.70 2.81 1r53A1 PHE 370 H 0.21 0.26 0.05 -0.55 8.34 8.31 1r53A1 PHE 370 HA 0.01 -0.04 0.50 -0.75 4.62 4.34 1r53A1 PHE 370 HB2 0.01 -0.03 0.13 -0.04 3.15 3.22 1r53A1 PHE 370 HB3 0.01 0.19 0.10 -0.04 3.06 3.31 1r53A1 PHE 370 HD2 0.01 0.05 0.02 -0.04 7.28 7.32 1r53A1 PHE 370 HE2 0.01 -0.04 -0.03 -0.04 7.38 7.27 1r53A1 PHE 370 HZ 0.00 -0.05 -0.03 -0.04 7.32 7.20 1r53A1 SER 371 H 0.15 0.17 -0.35 -0.55 8.46 7.89 1r53A1 SER 371 HA -0.50 -0.02 -0.02 -0.75 4.49 3.19 1r53A1 SER 371 HB2 -0.01 -0.07 0.06 -0.04 3.95 3.88 1r53A1 SER 371 HB3 0.15 0.08 0.10 -0.04 3.93 4.23