============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. HIS 3 0.900 35.101 69.054 35.477 -99.200 -91.000 PHE 23 1.000 16.354 63.720 29.029 -99.200 -91.000 PHE 35 1.000 31.905 59.694 40.623 -99.200 -91.000 HIS 42 0.900 37.881 72.272 42.634 -99.200 -91.000 HIS 54 0.900 55.418 61.676 43.674 -99.200 -91.000 PHE 55 1.000 48.670 65.889 42.822 -99.200 -91.000 TYR 69 0.840 43.361 63.026 32.391 -99.200 -91.000 TRP 125 1.040 56.093 63.593 47.692 -99.200 -91.000 TRP6 125 1.020 56.309 61.308 47.145 -99.200 -91.000 TYR 127 0.840 46.106 58.850 51.261 -99.200 -91.000 PHE 131 1.000 36.484 55.380 54.127 -99.200 -91.000 TRP 137 1.040 33.434 63.273 49.822 -99.200 -91.000 TRP6 137 1.020 32.880 63.741 52.061 -99.200 -91.000 HIS 140 0.900 33.264 63.607 43.054 -99.200 -91.000 TRP 180 1.040 17.115 71.879 39.437 -99.200 -91.000 TRP6 180 1.020 18.302 70.766 37.726 -99.200 -91.000 PHE 191 1.000 19.615 42.219 47.256 -99.200 -91.000 HIS 194 0.900 27.877 38.531 56.357 -99.200 -91.000 PHE 196 1.000 26.360 46.718 58.898 -99.200 -91.000 HIS 197 0.900 20.840 44.985 63.999 -99.200 -91.000 PHE 231 1.000 18.473 57.103 53.718 -99.200 -91.000 TYR 232 0.840 18.273 59.677 59.042 -99.200 -91.000 HIS 234 0.900 18.262 65.679 48.040 -99.200 -91.000 PHE 237 1.000 12.069 57.679 47.041 -99.200 -91.000 PHE 253 1.000 24.469 52.280 29.413 -99.200 -91.000 TYR 273 0.840 19.178 48.209 30.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pweA1 SER 6 HA -0.01 0.00 0.12 -0.75 4.49 3.85 1pweA1 SER 6 HB2 0.06 -0.06 0.05 -0.04 3.95 3.96 1pweA1 SER 6 HB3 0.05 -0.15 0.15 -0.04 3.93 3.93 1pweA1 LEU 7 H 0.07 0.02 0.05 -0.55 8.37 7.97 1pweA1 LEU 7 HA 0.07 0.14 0.40 -0.75 4.35 4.21 1pweA1 LEU 7 HB2 0.12 -0.09 0.10 -0.04 1.64 1.73 1pweA1 LEU 7 HB3 0.14 -0.07 0.01 -0.04 1.64 1.68 1pweA1 LEU 7 HG 0.01 -0.01 0.05 -0.04 1.64 1.65 1pweA1 LEU 7 HD13 -0.05 0.01 0.07 -0.04 0.93 0.92 1pweA1 LEU 7 HD23 -0.07 0.04 -0.05 -0.04 0.89 0.76 1pweA1 HIS 8 H 0.23 0.01 -0.10 -0.55 8.41 8.01 1pweA1 HIS 8 HA 0.04 0.03 0.57 -0.75 4.63 4.51 1pweA1 HIS 8 HB2 0.04 -0.09 0.08 -0.04 3.26 3.26 1pweA1 HIS 8 HB3 0.06 -0.07 -0.15 -0.04 3.20 2.99 1pweA1 HIS 8 HD2 0.04 0.11 -0.26 -0.04 6.97 6.81 1pweA1 HIS 8 HE1 0.04 0.03 -0.07 -0.04 7.75 7.70 1pweA1 VAL 9 H 0.12 0.06 0.13 -0.55 8.24 8.00 1pweA1 VAL 9 HA -0.15 0.32 0.85 -0.75 4.13 4.40 1pweA1 VAL 9 HB -0.02 0.04 -0.02 -0.04 2.12 2.07 1pweA1 VAL 9 HG13 -0.01 0.03 -0.23 -0.04 0.97 0.73 1pweA1 VAL 9 HG23 0.02 -0.03 -0.35 -0.04 0.95 0.55 1pweA1 LYS 10 H -0.02 0.22 0.03 -0.55 8.42 8.10 1pweA1 LYS 10 HA 0.08 0.03 0.54 -0.75 4.32 4.22 1pweA1 LYS 10 HB2 0.01 0.01 0.05 -0.04 1.87 1.91 1pweA1 LYS 10 HB3 0.01 0.00 0.13 -0.04 1.79 1.89 1pweA1 LYS 10 HG2 0.03 0.10 -0.24 -0.04 1.46 1.30 1pweA1 LYS 10 HG3 0.04 -0.04 -0.03 -0.04 1.46 1.39 1pweA1 LYS 10 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 1pweA1 LYS 10 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.56 1pweA1 LYS 10 HE2 0.02 -0.00 -0.12 -0.04 2.99 2.85 1pweA1 LYS 10 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1pweA1 THR 11 H 0.07 0.12 0.10 -0.55 8.28 8.02 1pweA1 THR 11 HA 0.03 0.15 0.42 -0.75 4.39 4.24 1pweA1 THR 11 HB 0.04 0.06 -0.20 -0.04 4.32 4.18 1pweA1 THR 11 HG23 0.05 0.01 -0.19 -0.04 1.22 1.05 1pweA1 PRO 12 HA 0.00 0.12 0.39 -0.51 4.44 4.44 1pweA1 PRO 12 HB2 0.00 -0.02 -0.04 -0.04 2.28 2.18 1pweA1 PRO 12 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 1pweA1 PRO 12 HG2 0.02 -0.09 0.07 -0.04 2.03 1.99 1pweA1 PRO 12 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 1pweA1 PRO 12 HD2 0.02 0.07 0.18 -0.04 3.68 3.91 1pweA1 PRO 12 HD3 0.01 0.23 0.15 -0.04 3.65 4.00 1pweA1 LEU 13 H -0.03 0.22 0.06 -0.55 8.37 8.08 1pweA1 LEU 13 HA 0.01 0.26 0.94 -0.75 4.35 4.81 1pweA1 LEU 13 HB2 -0.01 0.06 -0.10 -0.04 1.64 1.55 1pweA1 LEU 13 HB3 -0.10 0.02 0.13 -0.04 1.64 1.65 1pweA1 LEU 13 HG -0.12 -0.01 -0.25 -0.04 1.64 1.22 1pweA1 LEU 13 HD13 0.07 0.01 -0.28 -0.04 0.93 0.69 1pweA1 LEU 13 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.71 1pweA1 ARG 14 H 0.03 0.42 0.21 -0.55 8.46 8.57 1pweA1 ARG 14 HA -0.03 0.14 0.57 -0.75 4.34 4.27 1pweA1 ARG 14 HB2 0.07 -0.11 0.12 -0.04 1.90 1.94 1pweA1 ARG 14 HB3 0.04 0.02 -0.04 -0.04 1.80 1.77 1pweA1 ARG 14 HG2 0.01 0.05 -0.01 -0.04 1.67 1.68 1pweA1 ARG 14 HG3 0.03 0.01 0.02 -0.04 1.67 1.69 1pweA1 ARG 14 HD2 0.05 -0.07 -0.00 -0.04 3.22 3.15 1pweA1 ARG 14 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 1pweA1 ASP 15 H 0.00 0.22 0.14 -0.55 8.40 8.21 1pweA1 ASP 15 HA 0.42 0.19 0.74 -0.75 4.63 5.21 1pweA1 ASP 15 HB2 -0.06 0.08 0.08 -0.04 2.71 2.77 1pweA1 ASP 15 HB3 0.04 -0.02 0.25 -0.04 2.70 2.93 1pweA1 SER 16 H 0.17 0.48 0.12 -0.55 8.46 8.69 1pweA1 SER 16 HA 0.06 0.06 0.51 -0.75 4.49 4.37 1pweA1 SER 16 HB2 0.10 0.05 0.04 -0.04 3.95 4.10 1pweA1 SER 16 HB3 0.07 0.13 0.15 -0.04 3.93 4.24 1pweA1 MET 17 H 0.03 0.27 0.31 -0.55 8.47 8.53 1pweA1 MET 17 HA 0.03 0.11 0.39 -0.75 4.52 4.29 1pweA1 MET 17 HB2 0.02 0.04 0.24 -0.04 2.15 2.41 1pweA1 MET 17 HB3 0.02 0.03 0.04 -0.04 2.03 2.07 1pweA1 MET 17 HG2 0.01 0.03 0.06 -0.04 2.63 2.69 1pweA1 MET 17 HG3 0.01 0.00 0.07 -0.04 2.56 2.61 1pweA1 MET 17 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.05 1pweA1 ALA 18 H 0.03 0.06 -0.15 -0.55 8.40 7.79 1pweA1 ALA 18 HA 0.03 0.16 0.45 -0.75 4.34 4.23 1pweA1 ALA 18 HB3 0.05 0.02 0.05 -0.04 1.41 1.50 1pweA1 LEU 19 H 0.03 0.08 -0.08 -0.55 8.37 7.85 1pweA1 LEU 19 HA -0.08 0.10 0.46 -0.75 4.35 4.07 1pweA1 LEU 19 HB2 -0.00 0.01 0.05 -0.04 1.64 1.66 1pweA1 LEU 19 HB3 -0.12 0.03 -0.02 -0.04 1.64 1.49 1pweA1 LEU 19 HG -0.45 0.03 -0.01 -0.04 1.64 1.17 1pweA1 LEU 19 HD13 0.19 -0.02 -0.06 -0.04 0.93 0.99 1pweA1 LEU 19 HD23 -0.07 -0.00 -0.03 -0.04 0.89 0.74 1pweA1 SER 20 H -0.01 0.41 -0.36 -0.55 8.46 7.96 1pweA1 SER 20 HA -0.06 0.22 0.50 -0.75 4.49 4.40 1pweA1 SER 20 HB2 -0.00 0.10 0.11 -0.04 3.95 4.11 1pweA1 SER 20 HB3 -0.03 -0.02 -0.12 -0.04 3.93 3.72 1pweA1 LYS 21 H -0.00 0.39 -0.19 -0.55 8.42 8.06 1pweA1 LYS 21 HA -0.01 0.03 0.38 -0.75 4.32 3.96 1pweA1 LYS 21 HB2 0.01 0.06 0.18 -0.04 1.87 2.08 1pweA1 LYS 21 HB3 0.01 0.11 0.20 -0.04 1.79 2.08 1pweA1 LYS 21 HG2 0.01 0.02 -0.17 -0.04 1.46 1.27 1pweA1 LYS 21 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 1pweA1 LYS 21 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1pweA1 LYS 21 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1pweA1 LYS 21 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1pweA1 LYS 21 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 1pweA1 VAL 22 H -0.01 0.26 -0.28 -0.55 8.24 7.66 1pweA1 VAL 22 HA 0.01 0.06 0.41 -0.75 4.13 3.85 1pweA1 VAL 22 HB -0.06 -0.02 0.10 -0.04 2.12 2.10 1pweA1 VAL 22 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.73 1pweA1 VAL 22 HG23 0.11 0.01 0.01 -0.04 0.95 1.03 1pweA1 ALA 23 H -0.06 0.52 -0.07 -0.55 8.40 8.24 1pweA1 ALA 23 HA -0.06 0.04 0.54 -0.75 4.34 4.11 1pweA1 ALA 23 HB3 -0.09 -0.03 0.06 -0.04 1.41 1.31 1pweA1 GLY 24 H -0.04 0.47 -0.31 -0.55 8.43 8.01 1pweA1 GLY 24 HA2 -0.03 0.00 0.28 -0.51 4.01 3.75 1pweA1 GLY 24 HA3 -0.04 0.05 0.46 -0.51 4.01 3.97 1pweA1 THR 25 H -0.07 0.37 -0.01 -0.55 8.28 8.02 1pweA1 THR 25 HA -0.08 0.07 0.45 -0.75 4.39 4.08 1pweA1 THR 25 HB -0.08 0.15 0.03 -0.04 4.32 4.37 1pweA1 THR 25 HG23 -0.10 0.01 -0.39 -0.04 1.22 0.70 1pweA1 SER 26 H -0.13 0.24 0.16 -0.55 8.46 8.18 1pweA1 SER 26 HA -0.13 -0.02 0.45 -0.75 4.49 4.03 1pweA1 SER 26 HB2 -0.25 0.12 0.23 -0.04 3.95 4.02 1pweA1 SER 26 HB3 -0.54 -0.01 -0.04 -0.04 3.93 3.29 1pweA1 VAL 27 H -0.12 0.14 0.20 -0.55 8.24 7.91 1pweA1 VAL 27 HA -0.21 0.31 1.01 -0.75 4.13 4.48 1pweA1 VAL 27 HB -0.04 -0.13 -0.01 -0.04 2.12 1.90 1pweA1 VAL 27 HG13 -0.04 -0.03 -0.22 -0.04 0.97 0.63 1pweA1 VAL 27 HG23 -0.11 0.11 -0.23 -0.04 0.95 0.68 1pweA1 PHE 28 H -0.07 0.73 0.38 -0.55 8.34 8.82 1pweA1 PHE 28 HA 0.01 0.31 1.14 -0.75 4.62 5.33 1pweA1 PHE 28 HB2 -0.00 -0.02 0.06 -0.04 3.15 3.15 1pweA1 PHE 28 HB3 0.01 0.01 -0.10 -0.04 3.06 2.94 1pweA1 PHE 28 HD2 -0.00 0.04 -0.13 -0.04 7.28 7.14 1pweA1 PHE 28 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.23 1pweA1 PHE 28 HZ -0.01 0.01 -0.07 -0.04 7.32 7.21 1pweA1 LEU 29 H 0.16 0.70 0.31 -0.55 8.37 8.99 1pweA1 LEU 29 HA 0.09 0.27 1.13 -0.75 4.35 5.08 1pweA1 LEU 29 HB2 0.13 -0.06 0.17 -0.04 1.64 1.84 1pweA1 LEU 29 HB3 0.17 -0.02 0.00 -0.04 1.64 1.76 1pweA1 LEU 29 HG 0.14 0.01 -0.17 -0.04 1.64 1.58 1pweA1 LEU 29 HD13 0.30 -0.01 -0.04 -0.04 0.93 1.14 1pweA1 LEU 29 HD23 0.08 0.03 -0.15 -0.04 0.89 0.80 1pweA1 LYS 30 H 0.06 0.48 0.23 -0.55 8.42 8.63 1pweA1 LYS 30 HA 0.05 0.30 0.75 -0.75 4.32 4.68 1pweA1 LYS 30 HB2 0.06 0.08 0.00 -0.04 1.87 1.97 1pweA1 LYS 30 HB3 0.03 -0.17 0.21 -0.04 1.79 1.81 1pweA1 LYS 30 HG2 0.04 -0.02 -0.05 -0.04 1.46 1.39 1pweA1 LYS 30 HG3 0.04 -0.14 -0.16 -0.04 1.46 1.16 1pweA1 LYS 30 HD2 0.04 0.21 -0.08 -0.04 1.69 1.82 1pweA1 LYS 30 HD3 0.06 0.01 -0.09 -0.04 1.68 1.62 1pweA1 LYS 30 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.94 1pweA1 LYS 30 HE3 0.05 -0.13 -0.09 -0.04 2.99 2.79 1pweA1 MET 31 H 0.05 0.68 0.14 -0.55 8.47 8.80 1pweA1 MET 31 HA 0.08 0.00 0.44 -0.75 4.52 4.29 1pweA1 MET 31 HB2 0.04 0.09 0.16 -0.04 2.15 2.40 1pweA1 MET 31 HB3 0.06 -0.04 0.12 -0.04 2.03 2.14 1pweA1 MET 31 HG2 0.05 0.19 -0.01 -0.04 2.63 2.82 1pweA1 MET 31 HG3 0.05 0.03 -0.01 -0.04 2.56 2.59 1pweA1 MET 31 HE3 0.13 0.01 -0.06 -0.04 2.10 2.13 1pweA1 ASP 32 H 0.05 0.55 0.01 -0.55 8.40 8.46 1pweA1 ASP 32 HA 0.06 0.11 0.30 -0.75 4.63 4.35 1pweA1 ASP 32 HB2 0.06 0.06 -0.01 -0.04 2.71 2.79 1pweA1 ASP 32 HB3 0.13 -0.15 -0.00 -0.04 2.70 2.63 1pweA1 SER 33 H 0.06 0.12 -0.63 -0.55 8.46 7.46 1pweA1 SER 33 HA 0.05 0.02 0.23 -0.75 4.49 4.03 1pweA1 SER 33 HB2 0.07 0.05 -0.00 -0.04 3.95 4.02 1pweA1 SER 33 HB3 0.08 -0.11 -0.08 -0.04 3.93 3.78 1pweA1 SER 34 H 0.04 0.57 -0.47 -0.55 8.46 8.06 1pweA1 SER 34 HA 0.01 0.17 0.62 -0.75 4.49 4.53 1pweA1 SER 34 HB2 0.03 0.11 0.06 -0.04 3.95 4.11 1pweA1 SER 34 HB3 0.01 0.00 0.09 -0.04 3.93 3.99 1pweA1 GLN 35 H 0.01 0.36 -0.51 -0.55 8.47 7.79 1pweA1 GLN 35 HA -0.00 0.13 0.46 -0.75 4.36 4.19 1pweA1 GLN 35 HB2 -0.00 -0.02 -0.04 -0.04 2.15 2.05 1pweA1 GLN 35 HB3 -0.01 -0.12 0.05 -0.04 2.02 1.91 1pweA1 GLN 35 HG2 0.06 -0.02 0.04 -0.04 2.40 2.44 1pweA1 GLN 35 HG3 0.07 -0.15 -0.00 -0.04 2.39 2.26 1pweA1 GLN 35 HE21 0.22 0.35 0.15 -0.04 6.97 7.65 1pweA1 GLN 35 HE22 0.11 -0.12 0.05 -0.04 7.69 7.69 1pweA1 PRO 36 HA -0.26 0.14 0.34 -0.51 4.44 4.15 1pweA1 PRO 36 HB2 -0.74 -0.11 0.10 -0.04 2.28 1.49 1pweA1 PRO 36 HB3 -0.96 0.09 0.05 -0.04 2.02 1.16 1pweA1 PRO 36 HG2 -0.01 0.30 0.11 -0.04 2.03 2.39 1pweA1 PRO 36 HG3 -0.09 0.08 0.07 -0.04 2.03 2.05 1pweA1 PRO 36 HD2 -0.03 -0.05 0.23 -0.04 3.68 3.79 1pweA1 PRO 36 HD3 -0.03 0.19 0.21 -0.04 3.65 3.97 1pweA1 SER 37 H -0.27 0.05 -0.11 -0.55 8.46 7.59 1pweA1 SER 37 HA -0.22 0.17 0.27 -0.75 4.49 3.96 1pweA1 SER 37 HB2 -0.06 0.07 -0.02 -0.04 3.95 3.90 1pweA1 SER 37 HB3 -0.10 -0.07 0.08 -0.04 3.93 3.80 1pweA1 GLY 38 H -0.10 0.17 -0.49 -0.55 8.43 7.46 1pweA1 GLY 38 HA2 -0.04 0.30 0.24 -0.51 4.01 3.99 1pweA1 GLY 38 HA3 -0.04 0.08 0.78 -0.51 4.01 4.32 1pweA1 SER 39 H -0.07 0.10 0.03 -0.55 8.46 7.98 1pweA1 SER 39 HA 0.04 0.46 0.77 -0.75 4.49 5.00 1pweA1 SER 39 HB2 -0.04 -0.08 0.12 -0.04 3.95 3.92 1pweA1 SER 39 HB3 -0.02 -0.02 -0.16 -0.04 3.93 3.69 1pweA1 PHE 40 H 0.27 0.31 0.23 -0.55 8.34 8.59 1pweA1 PHE 40 HA -0.04 0.20 0.47 -0.75 4.62 4.49 1pweA1 PHE 40 HB2 -0.11 0.09 0.12 -0.04 3.15 3.20 1pweA1 PHE 40 HB3 -0.07 0.05 0.17 -0.04 3.06 3.17 1pweA1 PHE 40 HD2 -0.31 0.07 -0.04 -0.04 7.28 6.97 1pweA1 PHE 40 HE2 -0.58 -0.00 -0.10 -0.04 7.38 6.66 1pweA1 PHE 40 HZ -0.09 -0.15 -0.03 -0.04 7.32 7.01 1pweA1 LYS 41 H -0.88 0.02 -0.36 -0.55 8.42 6.65 1pweA1 LYS 41 HA -0.81 0.04 0.28 -0.75 4.32 3.08 1pweA1 LYS 41 HB2 -0.36 0.03 -0.13 -0.04 1.87 1.38 1pweA1 LYS 41 HB3 -0.23 0.06 -0.11 -0.04 1.79 1.47 1pweA1 LYS 41 HG2 -0.61 0.02 -0.02 -0.04 1.46 0.81 1pweA1 LYS 41 HG3 -1.09 -0.02 -0.02 -0.04 1.46 0.29 1pweA1 LYS 41 HD2 -0.15 -0.09 -0.16 -0.04 1.69 1.24 1pweA1 LYS 41 HD3 -0.11 0.05 -0.15 -0.04 1.68 1.43 1pweA1 LYS 41 HE2 0.02 -0.06 0.00 -0.04 2.99 2.91 1pweA1 LYS 41 HE3 0.04 0.04 -0.01 -0.04 2.99 3.01 1pweA1 ILE 42 H -0.12 0.35 -0.38 -0.55 8.25 7.54 1pweA1 ILE 42 HA -0.00 0.03 0.33 -0.75 4.18 3.78 1pweA1 ILE 42 HB -0.03 -0.10 0.10 -0.04 1.89 1.82 1pweA1 ILE 42 HG12 0.14 0.17 -0.11 -0.04 1.49 1.65 1pweA1 ILE 42 HG13 0.13 -0.02 -0.10 -0.04 1.21 1.18 1pweA1 ILE 42 HG23 0.04 0.06 -0.06 -0.04 0.93 0.94 1pweA1 ILE 42 HD13 0.15 -0.00 0.04 -0.04 0.88 1.03 1pweA1 ARG 43 H 0.00 0.53 -0.28 -0.55 8.46 8.16 1pweA1 ARG 43 HA -0.10 0.08 0.39 -0.75 4.34 3.95 1pweA1 ARG 43 HB2 0.20 -0.14 0.18 -0.04 1.90 2.11 1pweA1 ARG 43 HB3 -0.07 0.20 0.08 -0.04 1.80 1.97 1pweA1 ARG 43 HG2 -0.35 0.05 0.04 -0.04 1.67 1.37 1pweA1 ARG 43 HG3 0.01 -0.02 0.15 -0.04 1.67 1.78 1pweA1 ARG 43 HD2 0.13 -0.07 0.13 -0.04 3.22 3.37 1pweA1 ARG 43 HD3 0.00 0.01 0.10 -0.04 3.22 3.29 1pweA1 GLY 44 H 0.51 0.06 -0.13 -0.55 8.43 8.32 1pweA1 GLY 44 HA2 -0.02 0.04 0.34 -0.51 4.01 3.86 1pweA1 GLY 44 HA3 -0.30 0.18 0.26 -0.51 4.01 3.64 1pweA1 ILE 45 H 0.08 0.46 -0.14 -0.55 8.25 8.09 1pweA1 ILE 45 HA -0.02 -0.01 0.39 -0.75 4.18 3.79 1pweA1 ILE 45 HB -0.02 0.03 -0.03 -0.04 1.89 1.84 1pweA1 ILE 45 HG12 0.03 0.05 0.05 -0.04 1.49 1.59 1pweA1 ILE 45 HG13 -0.03 -0.08 -0.06 -0.04 1.21 1.00 1pweA1 ILE 45 HG23 -0.07 0.01 -0.23 -0.04 0.93 0.59 1pweA1 ILE 45 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.75 1pweA1 GLY 46 H 0.04 0.42 -0.23 -0.55 8.43 8.10 1pweA1 GLY 46 HA2 -0.04 0.01 0.37 -0.51 4.01 3.83 1pweA1 GLY 46 HA3 0.06 0.18 0.36 -0.51 4.01 4.10 1pweA1 HIS 47 H 0.13 0.55 -0.15 -0.55 8.41 8.40 1pweA1 HIS 47 HA 0.03 0.05 0.44 -0.75 4.63 4.39 1pweA1 HIS 47 HB2 0.00 0.10 0.16 -0.04 3.26 3.48 1pweA1 HIS 47 HB3 -0.03 -0.01 0.19 -0.04 3.20 3.31 1pweA1 HIS 47 HD2 -0.05 -0.01 -0.12 -0.04 6.97 6.75 1pweA1 HIS 47 HE1 0.01 0.03 -0.03 -0.04 7.75 7.72 1pweA1 LEU 48 H 0.01 0.47 -0.15 -0.55 8.37 8.15 1pweA1 LEU 48 HA -0.14 0.03 0.38 -0.75 4.35 3.87 1pweA1 LEU 48 HB2 -0.04 0.02 0.05 -0.04 1.64 1.64 1pweA1 LEU 48 HB3 -0.04 0.09 0.11 -0.04 1.64 1.76 1pweA1 LEU 48 HG -0.05 -0.14 -0.06 -0.04 1.64 1.34 1pweA1 LEU 48 HD13 0.03 -0.00 -0.24 -0.04 0.93 0.68 1pweA1 LEU 48 HD23 -0.05 -0.00 0.01 -0.04 0.89 0.81 1pweA1 CYS 49 H -0.08 0.55 -0.19 -0.55 8.50 8.23 1pweA1 CYS 49 HA 0.15 -0.00 0.40 -0.75 4.58 4.38 1pweA1 CYS 49 HB2 -0.22 0.07 0.12 -0.04 2.97 2.89 1pweA1 CYS 49 HB3 -0.53 0.06 -0.12 -0.04 2.97 2.34 1pweA1 LYS 50 H -0.07 0.64 -0.05 -0.55 8.42 8.39 1pweA1 LYS 50 HA -0.01 0.07 0.43 -0.75 4.32 4.06 1pweA1 LYS 50 HB2 -0.03 -0.02 0.14 -0.04 1.87 1.92 1pweA1 LYS 50 HB3 -0.07 0.10 0.18 -0.04 1.79 1.96 1pweA1 LYS 50 HG2 -0.04 -0.01 -0.20 -0.04 1.46 1.18 1pweA1 LYS 50 HG3 -0.02 0.02 0.06 -0.04 1.46 1.48 1pweA1 LYS 50 HD2 0.02 -0.03 0.01 -0.04 1.69 1.66 1pweA1 LYS 50 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1pweA1 LYS 50 HE2 0.00 -0.05 0.03 -0.04 2.99 2.93 1pweA1 LYS 50 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1pweA1 MET 51 H -0.14 0.38 -0.34 -0.55 8.47 7.82 1pweA1 MET 51 HA -0.08 0.03 0.39 -0.75 4.52 4.11 1pweA1 MET 51 HB2 -0.29 0.15 0.15 -0.04 2.15 2.11 1pweA1 MET 51 HB3 -0.10 0.05 0.10 -0.04 2.03 2.04 1pweA1 MET 51 HG2 -0.09 -0.07 -0.02 -0.04 2.63 2.41 1pweA1 MET 51 HG3 -0.06 -0.01 -0.03 -0.04 2.56 2.42 1pweA1 MET 51 HE3 -0.03 0.00 0.01 -0.04 2.10 2.04 1pweA1 LYS 52 H 0.02 0.53 -0.04 -0.55 8.42 8.38 1pweA1 LYS 52 HA 0.00 0.01 0.40 -0.75 4.32 3.97 1pweA1 LYS 52 HB2 0.22 0.09 0.14 -0.04 1.87 2.28 1pweA1 LYS 52 HB3 -0.01 -0.03 -0.05 -0.04 1.79 1.66 1pweA1 LYS 52 HG2 0.04 0.10 0.06 -0.04 1.46 1.62 1pweA1 LYS 52 HG3 0.09 -0.10 -0.04 -0.04 1.46 1.37 1pweA1 LYS 52 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.65 1pweA1 LYS 52 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 1pweA1 LYS 52 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1pweA1 LYS 52 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.89 1pweA1 ALA 53 H 0.13 0.71 -0.14 -0.55 8.40 8.55 1pweA1 ALA 53 HA 0.03 0.10 0.37 -0.75 4.34 4.08 1pweA1 ALA 53 HB3 0.10 0.03 0.08 -0.04 1.41 1.58 1pweA1 LYS 54 H 0.01 0.48 -0.20 -0.55 8.42 8.16 1pweA1 LYS 54 HA -0.00 0.01 0.40 -0.75 4.32 3.97 1pweA1 LYS 54 HB2 -0.01 0.18 0.23 -0.04 1.87 2.22 1pweA1 LYS 54 HB3 -0.01 -0.05 -0.02 -0.04 1.79 1.67 1pweA1 LYS 54 HG2 -0.01 -0.08 0.04 -0.04 1.46 1.37 1pweA1 LYS 54 HG3 -0.01 -0.03 0.09 -0.04 1.46 1.48 1pweA1 LYS 54 HD2 -0.01 0.00 0.01 -0.04 1.69 1.64 1pweA1 LYS 54 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.58 1pweA1 LYS 54 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1pweA1 LYS 54 HE3 -0.00 0.04 0.09 -0.04 2.99 3.07 1pweA1 GLN 55 H -0.01 0.30 -0.35 -0.55 8.47 7.87 1pweA1 GLN 55 HA -0.01 0.04 0.52 -0.75 4.36 4.15 1pweA1 GLN 55 HB2 -0.01 0.03 0.15 -0.04 2.15 2.28 1pweA1 GLN 55 HB3 -0.01 -0.09 0.20 -0.04 2.02 2.07 1pweA1 GLN 55 HG2 -0.01 -0.06 0.01 -0.04 2.40 2.30 1pweA1 GLN 55 HG3 -0.01 0.28 0.08 -0.04 2.39 2.70 1pweA1 GLN 55 HE21 -0.02 -0.09 -0.06 -0.04 6.97 6.76 1pweA1 GLN 55 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.61 1pweA1 GLY 56 H -0.01 0.50 -0.67 -0.55 8.43 7.70 1pweA1 GLY 56 HA2 -0.01 0.02 0.31 -0.51 4.01 3.81 1pweA1 GLY 56 HA3 -0.01 0.01 0.63 -0.51 4.01 4.13 1pweA1 CYS 57 H -0.05 0.48 -0.11 -0.55 8.50 8.27 1pweA1 CYS 57 HA -0.10 0.05 0.41 -0.75 4.58 4.18 1pweA1 CYS 57 HB2 -0.17 -0.08 -0.10 -0.04 2.97 2.58 1pweA1 CYS 57 HB3 -0.17 -0.03 -0.39 -0.04 2.97 2.33 1pweA1 LYS 58 H -0.12 0.47 0.31 -0.55 8.42 8.53 1pweA1 LYS 58 HA -0.11 0.27 1.03 -0.75 4.32 4.76 1pweA1 LYS 58 HB2 0.03 -0.08 0.16 -0.04 1.87 1.94 1pweA1 LYS 58 HB3 0.00 0.09 0.01 -0.04 1.79 1.85 1pweA1 LYS 58 HG2 0.07 -0.03 0.15 -0.04 1.46 1.61 1pweA1 LYS 58 HG3 0.21 -0.03 -0.09 -0.04 1.46 1.51 1pweA1 LYS 58 HD2 0.14 0.17 0.05 -0.04 1.69 2.01 1pweA1 LYS 58 HD3 0.11 -0.09 0.02 -0.04 1.68 1.68 1pweA1 LYS 58 HE2 0.04 0.03 -0.01 -0.04 2.99 3.01 1pweA1 LYS 58 HE3 0.05 -0.10 -0.00 -0.04 2.99 2.89 1pweA1 HIS 59 H -0.44 0.20 0.10 -0.55 8.41 7.73 1pweA1 HIS 59 HA -0.46 0.23 0.53 -0.75 4.63 4.17 1pweA1 HIS 59 HB2 -0.81 0.16 -0.35 -0.04 3.26 2.21 1pweA1 HIS 59 HB3 -2.59 -0.09 -0.12 -0.04 3.20 0.36 1pweA1 HIS 59 HD2 -0.70 0.15 -0.32 -0.04 6.97 6.06 1pweA1 HIS 59 HE1 -0.10 -0.03 -0.11 -0.04 7.75 7.46 1pweA1 PHE 60 H -0.11 0.69 0.26 -0.55 8.34 8.62 1pweA1 PHE 60 HA -0.05 0.22 1.11 -0.75 4.62 5.15 1pweA1 PHE 60 HB2 -0.10 0.05 0.13 -0.04 3.15 3.19 1pweA1 PHE 60 HB3 -0.04 -0.11 0.02 -0.04 3.06 2.89 1pweA1 PHE 60 HD2 -0.09 0.07 -0.07 -0.04 7.28 7.15 1pweA1 PHE 60 HE2 -0.07 0.03 -0.11 -0.04 7.38 7.20 1pweA1 PHE 60 HZ -0.06 0.16 -0.04 -0.04 7.32 7.34 1pweA1 VAL 61 H 0.21 0.68 0.43 -0.55 8.24 9.01 1pweA1 VAL 61 HA 0.16 0.34 1.09 -0.75 4.13 4.96 1pweA1 VAL 61 HB 0.29 -0.05 -0.05 -0.04 2.12 2.27 1pweA1 VAL 61 HG13 0.22 0.01 -0.08 -0.04 0.97 1.07 1pweA1 VAL 61 HG23 0.17 0.02 -0.32 -0.04 0.95 0.78 1pweA1 CYS 62 H 0.17 0.64 0.44 -0.55 8.50 9.20 1pweA1 CYS 62 HA 0.14 0.16 0.89 -0.75 4.58 5.02 1pweA1 CYS 62 HB2 0.05 0.07 -0.09 -0.04 2.97 2.96 1pweA1 CYS 62 HB3 0.07 0.06 0.06 -0.04 2.97 3.12 1pweA1 SER 63 H 0.18 0.15 0.16 -0.55 8.46 8.40 1pweA1 SER 63 HA 0.13 0.38 1.07 -0.75 4.49 5.30 1pweA1 SER 63 HB2 0.12 0.03 0.06 -0.04 3.95 4.11 1pweA1 SER 63 HB3 0.28 0.04 -0.03 -0.04 3.93 4.18 1pweA1 SER 64 H 0.06 0.18 -0.11 -0.55 8.46 8.05 1pweA1 SER 64 HA 0.04 0.21 0.95 -0.75 4.49 4.93 1pweA1 SER 64 HB2 0.03 -0.02 0.06 -0.04 3.95 3.97 1pweA1 SER 64 HB3 0.03 -0.19 0.05 -0.04 3.93 3.77 1pweA1 ALA 65 H 0.03 0.18 0.12 -0.55 8.40 8.18 1pweA1 ALA 65 HA 0.03 0.25 0.56 -0.75 4.34 4.42 1pweA1 ALA 65 HB3 0.02 0.03 0.00 -0.04 1.41 1.42 1pweA1 GLY 66 H 0.02 -0.09 -0.20 -0.55 8.43 7.61 1pweA1 GLY 66 HA2 0.01 0.28 0.57 -0.51 4.01 4.36 1pweA1 GLY 66 HA3 0.02 -0.07 0.39 -0.51 4.01 3.83 1pweA1 ASN 67 H 0.00 0.13 0.14 -0.55 8.53 8.25 1pweA1 ASN 67 HA -0.03 0.23 0.34 -0.75 4.76 4.55 1pweA1 ASN 67 HB2 -0.04 -0.05 0.09 -0.04 2.88 2.83 1pweA1 ASN 67 HB3 -0.10 0.02 -0.05 -0.04 2.79 2.62 1pweA1 ASN 67 HD21 0.02 0.02 0.07 -0.04 7.03 7.10 1pweA1 ASN 67 HD22 0.02 -0.01 0.06 -0.04 7.74 7.76 1pweA1 ALA 68 H -0.01 0.01 -0.24 -0.55 8.40 7.61 1pweA1 ALA 68 HA -0.04 0.08 0.34 -0.75 4.34 3.97 1pweA1 ALA 68 HB3 0.01 0.00 0.03 -0.04 1.41 1.42 1pweA1 GLY 69 H 0.01 0.00 -0.45 -0.55 8.43 7.45 1pweA1 GLY 69 HA2 0.01 0.02 0.37 -0.51 4.01 3.90 1pweA1 GLY 69 HA3 0.02 0.30 0.22 -0.51 4.01 4.04 1pweA1 MET 70 H -0.00 0.41 -0.20 -0.55 8.47 8.14 1pweA1 MET 70 HA 0.01 0.13 0.34 -0.75 4.52 4.25 1pweA1 MET 70 HB2 -0.02 -0.16 0.09 -0.04 2.15 2.02 1pweA1 MET 70 HB3 -0.02 0.20 0.00 -0.04 2.03 2.17 1pweA1 MET 70 HG2 0.00 0.07 -0.10 -0.04 2.63 2.56 1pweA1 MET 70 HG3 -0.01 -0.11 -0.07 -0.04 2.56 2.33 1pweA1 MET 70 HE3 -0.01 0.03 0.00 -0.04 2.10 2.09 1pweA1 ALA 71 H -0.03 0.61 -0.23 -0.55 8.40 8.20 1pweA1 ALA 71 HA 0.01 0.00 0.35 -0.75 4.34 3.95 1pweA1 ALA 71 HB3 -0.05 -0.03 -0.07 -0.04 1.41 1.22 1pweA1 THR 72 H -0.03 0.53 -0.18 -0.55 8.28 8.05 1pweA1 THR 72 HA -0.15 -0.00 0.33 -0.75 4.39 3.81 1pweA1 THR 72 HB -0.01 0.07 0.11 -0.04 4.32 4.45 1pweA1 THR 72 HG23 -0.04 0.00 -0.20 -0.04 1.22 0.94 1pweA1 ALA 73 H -0.01 0.69 -0.09 -0.55 8.40 8.45 1pweA1 ALA 73 HA -0.04 -0.01 0.26 -0.75 4.34 3.80 1pweA1 ALA 73 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1pweA1 TYR 74 H 0.10 0.55 -0.16 -0.55 8.29 8.23 1pweA1 TYR 74 HA -0.05 0.12 0.46 -0.75 4.56 4.33 1pweA1 TYR 74 HB2 -0.04 0.04 0.06 -0.04 3.06 3.08 1pweA1 TYR 74 HB3 -0.05 -0.05 0.11 -0.04 2.98 2.95 1pweA1 TYR 74 HD2 -0.03 -0.01 -0.08 -0.04 7.15 6.98 1pweA1 TYR 74 HE2 -0.02 0.10 -0.01 -0.04 6.85 6.88 1pweA1 ALA 75 H -0.03 0.54 -0.10 -0.55 8.40 8.26 1pweA1 ALA 75 HA -0.24 0.01 0.40 -0.75 4.34 3.76 1pweA1 ALA 75 HB3 -0.21 -0.02 0.06 -0.04 1.41 1.20 1pweA1 ALA 76 H -0.26 0.60 -0.16 -0.55 8.40 8.03 1pweA1 ALA 76 HA -0.20 -0.04 0.27 -0.75 4.34 3.62 1pweA1 ALA 76 HB3 -0.10 0.05 -0.12 -0.04 1.41 1.19 1pweA1 ARG 77 H -0.15 0.58 -0.09 -0.55 8.46 8.25 1pweA1 ARG 77 HA -0.10 0.03 0.36 -0.75 4.34 3.88 1pweA1 ARG 77 HB2 -0.09 0.25 0.23 -0.04 1.90 2.25 1pweA1 ARG 77 HB3 -0.20 -0.02 0.15 -0.04 1.80 1.69 1pweA1 ARG 77 HG2 -0.08 -0.07 -0.04 -0.04 1.67 1.44 1pweA1 ARG 77 HG3 -0.05 -0.02 0.04 -0.04 1.67 1.60 1pweA1 ARG 77 HD2 -0.01 -0.08 -0.11 -0.04 3.22 2.98 1pweA1 ARG 77 HD3 -0.01 0.15 0.00 -0.04 3.22 3.32 1pweA1 ARG 78 H -0.36 0.60 -0.14 -0.55 8.46 8.00 1pweA1 ARG 78 HA -0.19 -0.01 0.41 -0.75 4.34 3.80 1pweA1 ARG 78 HB2 -0.34 0.05 0.14 -0.04 1.90 1.70 1pweA1 ARG 78 HB3 -0.22 -0.07 0.05 -0.04 1.80 1.52 1pweA1 ARG 78 HG2 -1.05 0.24 0.13 -0.04 1.67 0.95 1pweA1 ARG 78 HG3 -1.09 -0.11 -0.00 -0.04 1.67 0.43 1pweA1 ARG 78 HD2 -0.24 0.00 -0.00 -0.04 3.22 2.94 1pweA1 ARG 78 HD3 -0.29 -0.06 0.01 -0.04 3.22 2.84 1pweA1 LEU 79 H -0.15 0.55 -0.22 -0.55 8.37 8.00 1pweA1 LEU 79 HA -0.06 0.05 0.64 -0.75 4.35 4.23 1pweA1 LEU 79 HB2 -0.03 0.05 0.05 -0.04 1.64 1.67 1pweA1 LEU 79 HB3 0.02 -0.04 0.11 -0.04 1.64 1.68 1pweA1 LEU 79 HG -0.12 0.05 -0.04 -0.04 1.64 1.50 1pweA1 LEU 79 HD13 -0.10 -0.04 -0.27 -0.04 0.93 0.48 1pweA1 LEU 79 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.79 1pweA1 GLY 80 H -0.08 0.43 -0.57 -0.55 8.43 7.66 1pweA1 GLY 80 HA2 -0.05 0.02 0.31 -0.51 4.01 3.77 1pweA1 GLY 80 HA3 -0.04 -0.05 0.41 -0.51 4.01 3.82 1pweA1 LEU 81 H -0.04 0.64 -0.11 -0.55 8.37 8.31 1pweA1 LEU 81 HA -0.07 0.20 0.88 -0.75 4.35 4.61 1pweA1 LEU 81 HB2 0.16 -0.11 -0.11 -0.04 1.64 1.54 1pweA1 LEU 81 HB3 -0.03 -0.00 -0.14 -0.04 1.64 1.43 1pweA1 LEU 81 HG 0.01 0.18 -0.46 -0.04 1.64 1.32 1pweA1 LEU 81 HD13 0.10 -0.05 -0.15 -0.04 0.93 0.79 1pweA1 LEU 81 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.78 1pweA1 PRO 82 HA -0.22 0.13 0.53 -0.51 4.44 4.37 1pweA1 PRO 82 HB2 -1.49 -0.06 0.00 -0.04 2.28 0.69 1pweA1 PRO 82 HB3 -0.36 -0.00 0.10 -0.04 2.02 1.72 1pweA1 PRO 82 HG2 -0.21 0.05 0.13 -0.04 2.03 1.96 1pweA1 PRO 82 HG3 -0.15 0.03 0.07 -0.04 2.03 1.93 1pweA1 PRO 82 HD2 -0.33 0.26 0.26 -0.04 3.68 3.83 1pweA1 PRO 82 HD3 -0.14 0.20 0.26 -0.04 3.65 3.93 1pweA1 ALA 83 H -0.19 0.30 0.25 -0.55 8.40 8.21 1pweA1 ALA 83 HA -0.05 0.23 0.88 -0.75 4.34 4.66 1pweA1 ALA 83 HB3 -0.02 0.00 -0.10 -0.04 1.41 1.24 1pweA1 THR 84 H 0.12 0.74 0.36 -0.55 8.28 8.95 1pweA1 THR 84 HA 0.10 0.26 1.11 -0.75 4.39 5.10 1pweA1 THR 84 HB 0.12 -0.01 0.12 -0.04 4.32 4.50 1pweA1 THR 84 HG23 0.13 -0.03 -0.25 -0.04 1.22 1.03 1pweA1 ILE 85 H 0.07 0.91 0.36 -0.55 8.25 9.04 1pweA1 ILE 85 HA 0.09 0.21 1.08 -0.75 4.18 4.81 1pweA1 ILE 85 HB 0.05 -0.04 0.04 -0.04 1.89 1.91 1pweA1 ILE 85 HG12 0.04 0.06 -0.18 -0.04 1.49 1.38 1pweA1 ILE 85 HG13 0.03 -0.01 -0.12 -0.04 1.21 1.07 1pweA1 ILE 85 HG23 0.05 -0.04 -0.22 -0.04 0.93 0.68 1pweA1 ILE 85 HD13 0.04 -0.00 -0.12 -0.04 0.88 0.77 1pweA1 VAL 86 H 0.10 0.62 0.36 -0.55 8.24 8.77 1pweA1 VAL 86 HA 0.06 0.24 0.98 -0.75 4.13 4.66 1pweA1 VAL 86 HB 0.08 -0.06 0.15 -0.04 2.12 2.25 1pweA1 VAL 86 HG13 0.04 0.00 -0.05 -0.04 0.97 0.92 1pweA1 VAL 86 HG23 0.08 0.01 -0.12 -0.04 0.95 0.88 1pweA1 VAL 87 H 0.04 0.61 0.22 -0.55 8.24 8.56 1pweA1 VAL 87 HA 0.04 0.19 0.95 -0.75 4.13 4.55 1pweA1 VAL 87 HB 0.03 -0.02 -0.02 -0.04 2.12 2.07 1pweA1 VAL 87 HG13 0.04 -0.01 -0.49 -0.04 0.97 0.46 1pweA1 VAL 87 HG23 0.03 0.04 -0.24 -0.04 0.95 0.74 1pweA1 PRO 88 HA 0.02 0.19 0.41 -0.51 4.44 4.55 1pweA1 PRO 88 HB2 0.01 -0.04 0.00 -0.04 2.28 2.21 1pweA1 PRO 88 HB3 0.01 -0.03 -0.08 -0.04 2.02 1.88 1pweA1 PRO 88 HG2 0.02 0.02 -0.08 -0.04 2.03 1.95 1pweA1 PRO 88 HG3 0.02 0.02 0.03 -0.04 2.03 2.05 1pweA1 PRO 88 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 1pweA1 PRO 88 HD3 0.02 0.15 0.14 -0.04 3.65 3.92 1pweA1 SER 89 H 0.01 0.81 0.04 -0.55 8.46 8.77 1pweA1 SER 89 HA 0.02 0.10 0.36 -0.75 4.49 4.21 1pweA1 SER 89 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1pweA1 SER 89 HB3 0.01 0.34 0.12 -0.04 3.93 4.36 1pweA1 THR 90 H 0.01 0.02 -0.46 -0.55 8.28 7.30 1pweA1 THR 90 HA 0.01 0.17 0.59 -0.75 4.39 4.41 1pweA1 THR 90 HB 0.01 0.00 0.18 -0.04 4.32 4.47 1pweA1 THR 90 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.18 1pweA1 THR 91 H 0.02 0.34 -0.72 -0.55 8.28 7.37 1pweA1 THR 91 HA 0.02 0.12 0.84 -0.75 4.39 4.60 1pweA1 THR 91 HB 0.02 0.04 -0.08 -0.04 4.32 4.27 1pweA1 THR 91 HG23 0.02 -0.02 -0.10 -0.04 1.22 1.09 1pweA1 PRO 92 HA 0.01 0.11 0.45 -0.51 4.44 4.51 1pweA1 PRO 92 HB2 0.01 -0.18 0.08 -0.04 2.28 2.14 1pweA1 PRO 92 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1pweA1 PRO 92 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1pweA1 PRO 92 HG3 0.01 0.13 0.04 -0.04 2.03 2.17 1pweA1 PRO 92 HD2 0.02 0.03 0.17 -0.04 3.68 3.85 1pweA1 PRO 92 HD3 0.01 0.25 0.25 -0.04 3.65 4.12 1pweA1 ALA 93 H 0.01 0.21 0.20 -0.55 8.40 8.28 1pweA1 ALA 93 HA 0.01 0.15 0.38 -0.75 4.34 4.12 1pweA1 ALA 93 HB3 0.01 0.04 0.12 -0.04 1.41 1.53 1pweA1 LEU 94 H 0.01 0.07 -0.19 -0.55 8.37 7.71 1pweA1 LEU 94 HA 0.01 0.14 0.38 -0.75 4.35 4.13 1pweA1 LEU 94 HB2 0.01 -0.05 0.06 -0.04 1.64 1.62 1pweA1 LEU 94 HB3 0.01 0.03 -0.12 -0.04 1.64 1.52 1pweA1 LEU 94 HG 0.01 -0.01 -0.00 -0.04 1.64 1.59 1pweA1 LEU 94 HD13 0.01 0.02 0.05 -0.04 0.93 0.96 1pweA1 LEU 94 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1pweA1 THR 95 H 0.01 0.22 -0.38 -0.55 8.28 7.58 1pweA1 THR 95 HA 0.01 0.07 0.47 -0.75 4.39 4.18 1pweA1 THR 95 HB 0.02 0.18 0.06 -0.04 4.32 4.53 1pweA1 THR 95 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.09 1pweA1 ILE 96 H 0.02 0.43 -0.16 -0.55 8.25 7.99 1pweA1 ILE 96 HA 0.02 0.03 0.39 -0.75 4.18 3.87 1pweA1 ILE 96 HB 0.02 0.14 0.13 -0.04 1.89 2.13 1pweA1 ILE 96 HG12 0.02 -0.05 -0.10 -0.04 1.49 1.33 1pweA1 ILE 96 HG13 0.02 0.03 -0.15 -0.04 1.21 1.07 1pweA1 ILE 96 HG23 0.02 -0.00 -0.14 -0.04 0.93 0.77 1pweA1 ILE 96 HD13 0.02 0.01 -0.12 -0.04 0.88 0.75 1pweA1 GLU 97 H 0.01 0.42 -0.21 -0.55 8.60 8.28 1pweA1 GLU 97 HA 0.01 0.05 0.41 -0.75 4.29 4.01 1pweA1 GLU 97 HB2 0.01 0.07 0.14 -0.04 2.09 2.27 1pweA1 GLU 97 HB3 0.01 0.01 -0.04 -0.04 1.99 1.93 1pweA1 GLU 97 HG2 0.01 0.15 0.01 -0.04 2.34 2.47 1pweA1 GLU 97 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.25 1pweA1 ARG 98 H 0.01 0.34 -0.25 -0.55 8.46 8.01 1pweA1 ARG 98 HA 0.01 0.05 0.37 -0.75 4.34 4.02 1pweA1 ARG 98 HB2 0.01 0.05 0.19 -0.04 1.90 2.11 1pweA1 ARG 98 HB3 0.01 0.01 -0.01 -0.04 1.80 1.77 1pweA1 ARG 98 HG2 0.00 0.05 0.04 -0.04 1.67 1.72 1pweA1 ARG 98 HG3 0.01 -0.01 0.05 -0.04 1.67 1.68 1pweA1 ARG 98 HD2 0.00 -0.08 -0.06 -0.04 3.22 3.04 1pweA1 ARG 98 HD3 0.00 0.06 0.01 -0.04 3.22 3.25 1pweA1 LEU 99 H 0.02 0.32 -0.36 -0.55 8.37 7.79 1pweA1 LEU 99 HA 0.02 -0.01 0.30 -0.75 4.35 3.91 1pweA1 LEU 99 HB2 0.02 0.12 0.17 -0.04 1.64 1.90 1pweA1 LEU 99 HB3 0.02 0.01 -0.13 -0.04 1.64 1.51 1pweA1 LEU 99 HG 0.03 -0.04 -0.12 -0.04 1.64 1.47 1pweA1 LEU 99 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.75 1pweA1 LEU 99 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 1pweA1 LYS 100 H 0.02 0.54 -0.05 -0.55 8.42 8.38 1pweA1 LYS 100 HA 0.02 0.20 0.43 -0.75 4.32 4.21 1pweA1 LYS 100 HB2 0.02 -0.00 0.18 -0.04 1.87 2.02 1pweA1 LYS 100 HB3 0.02 -0.02 0.02 -0.04 1.79 1.77 1pweA1 LYS 100 HG2 0.02 0.07 0.08 -0.04 1.46 1.59 1pweA1 LYS 100 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 1pweA1 LYS 100 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 1pweA1 LYS 100 HD3 0.02 -0.04 -0.15 -0.04 1.68 1.47 1pweA1 LYS 100 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 1pweA1 LYS 100 HE3 0.02 0.03 0.02 -0.04 2.99 3.01 1pweA1 ASN 101 H 0.01 0.63 -0.21 -0.55 8.53 8.42 1pweA1 ASN 101 HA 0.01 0.04 0.43 -0.75 4.76 4.48 1pweA1 ASN 101 HB2 0.01 0.10 0.09 -0.04 2.88 3.04 1pweA1 ASN 101 HB3 0.01 -0.04 0.15 -0.04 2.79 2.88 1pweA1 ASN 101 HD21 0.01 -0.10 -0.05 -0.04 7.03 6.84 1pweA1 ASN 101 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 1pweA1 GLU 102 H 0.02 0.39 -0.67 -0.55 8.60 7.79 1pweA1 GLU 102 HA 0.04 0.14 0.72 -0.75 4.29 4.43 1pweA1 GLU 102 HB2 0.03 0.14 0.07 -0.04 2.09 2.29 1pweA1 GLU 102 HB3 0.05 -0.07 -0.01 -0.04 1.99 1.92 1pweA1 GLU 102 HG2 0.03 0.16 -0.07 -0.04 2.34 2.42 1pweA1 GLU 102 HG3 0.04 -0.13 0.01 -0.04 2.34 2.22 1pweA1 GLY 103 H 0.01 0.44 -0.18 -0.55 8.43 8.16 1pweA1 GLY 103 HA2 -0.00 0.00 0.30 -0.51 4.01 3.80 1pweA1 GLY 103 HA3 -0.02 0.09 0.50 -0.51 4.01 4.08 1pweA1 ALA 104 H 0.01 0.13 -0.12 -0.55 8.40 7.86 1pweA1 ALA 104 HA -0.01 0.21 0.76 -0.75 4.34 4.54 1pweA1 ALA 104 HB3 0.01 -0.01 -0.12 -0.04 1.41 1.25 1pweA1 THR 105 H 0.03 0.77 0.45 -0.55 8.28 8.99 1pweA1 THR 105 HA 0.04 0.12 0.74 -0.75 4.39 4.54 1pweA1 THR 105 HB 0.10 -0.01 0.25 -0.04 4.32 4.63 1pweA1 THR 105 HG23 0.08 -0.03 -0.18 -0.04 1.22 1.06 1pweA1 VAL 106 H 0.04 0.23 0.13 -0.55 8.24 8.10 1pweA1 VAL 106 HA 0.05 0.29 1.17 -0.75 4.13 4.89 1pweA1 VAL 106 HB 0.03 -0.02 0.11 -0.04 2.12 2.20 1pweA1 VAL 106 HG13 0.03 -0.03 -0.21 -0.04 0.97 0.73 1pweA1 VAL 106 HG23 0.03 0.04 -0.23 -0.04 0.95 0.75 1pweA1 GLU 107 H 0.06 0.76 0.22 -0.55 8.60 9.09 1pweA1 GLU 107 HA 0.05 0.15 0.78 -0.75 4.29 4.52 1pweA1 GLU 107 HB2 0.07 0.03 -0.06 -0.04 2.09 2.10 1pweA1 GLU 107 HB3 0.05 -0.12 0.13 -0.04 1.99 2.00 1pweA1 GLU 107 HG2 0.05 -0.03 -0.10 -0.04 2.34 2.22 1pweA1 GLU 107 HG3 0.04 0.03 -0.16 -0.04 2.34 2.21 1pweA1 VAL 108 H 0.03 0.25 0.09 -0.55 8.24 8.06 1pweA1 VAL 108 HA 0.03 0.15 0.67 -0.75 4.13 4.23 1pweA1 VAL 108 HB 0.02 -0.01 0.17 -0.04 2.12 2.26 1pweA1 VAL 108 HG13 0.02 0.04 -0.16 -0.04 0.97 0.82 1pweA1 VAL 108 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 1pweA1 VAL 109 H 0.02 0.58 0.23 -0.55 8.24 8.52 1pweA1 VAL 109 HA 0.01 0.19 0.66 -0.75 4.13 4.24 1pweA1 VAL 109 HB 0.02 0.10 -0.07 -0.04 2.12 2.13 1pweA1 VAL 109 HG13 0.01 -0.06 -0.16 -0.04 0.97 0.72 1pweA1 VAL 109 HG23 0.01 -0.02 -0.05 -0.04 0.95 0.85 1pweA1 GLY 110 H 0.01 0.06 0.07 -0.55 8.43 8.02 1pweA1 GLY 110 HA2 0.01 0.23 0.52 -0.51 4.01 4.27 1pweA1 GLY 110 HA3 0.01 -0.03 0.43 -0.51 4.01 3.91 1pweA1 GLU 111 H 0.01 0.18 0.19 -0.55 8.60 8.43 1pweA1 GLU 111 HA 0.01 0.04 0.71 -0.75 4.29 4.29 1pweA1 GLU 111 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 1pweA1 GLU 111 HB3 0.01 0.07 0.07 -0.04 1.99 2.10 1pweA1 GLU 111 HG2 0.01 0.01 0.09 -0.04 2.34 2.41 1pweA1 GLU 111 HG3 0.01 -0.02 -0.16 -0.04 2.34 2.13 1pweA1 MET 112 H 0.01 0.04 0.00 -0.55 8.47 7.97 1pweA1 MET 112 HA 0.01 0.16 0.64 -0.75 4.52 4.57 1pweA1 MET 112 HB2 0.00 -0.03 0.17 -0.04 2.15 2.25 1pweA1 MET 112 HB3 0.00 -0.01 0.05 -0.04 2.03 2.03 1pweA1 MET 112 HG2 0.01 0.08 0.02 -0.04 2.63 2.70 1pweA1 MET 112 HG3 0.01 -0.06 0.06 -0.04 2.56 2.53 1pweA1 MET 112 HE3 0.00 -0.00 0.04 -0.04 2.10 2.10 1pweA1 LEU 113 H 0.01 0.27 0.23 -0.55 8.37 8.33 1pweA1 LEU 113 HA 0.01 0.08 0.31 -0.75 4.35 3.99 1pweA1 LEU 113 HB2 -0.00 -0.00 0.17 -0.04 1.64 1.77 1pweA1 LEU 113 HB3 -0.01 0.03 -0.00 -0.04 1.64 1.62 1pweA1 LEU 113 HG 0.00 0.00 0.08 -0.04 1.64 1.69 1pweA1 LEU 113 HD13 0.01 0.01 0.08 -0.04 0.93 0.99 1pweA1 LEU 113 HD23 -0.00 0.01 0.06 -0.04 0.89 0.92 1pweA1 ASP 114 H 0.00 0.10 -0.27 -0.55 8.40 7.68 1pweA1 ASP 114 HA -0.00 0.07 0.38 -0.75 4.63 4.32 1pweA1 ASP 114 HB2 0.00 -0.03 0.01 -0.04 2.71 2.65 1pweA1 ASP 114 HB3 -0.00 0.07 -0.04 -0.04 2.70 2.69 1pweA1 GLU 115 H 0.00 0.42 -0.29 -0.55 8.60 8.18 1pweA1 GLU 115 HA -0.00 0.08 0.38 -0.75 4.29 4.00 1pweA1 GLU 115 HB2 0.00 -0.03 0.14 -0.04 2.09 2.16 1pweA1 GLU 115 HB3 0.01 -0.02 0.02 -0.04 1.99 1.95 1pweA1 GLU 115 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.32 1pweA1 GLU 115 HG3 -0.00 0.06 0.04 -0.04 2.34 2.39 1pweA1 ALA 116 H 0.01 0.23 -0.19 -0.55 8.40 7.91 1pweA1 ALA 116 HA 0.02 0.04 0.25 -0.75 4.34 3.89 1pweA1 ALA 116 HB3 0.03 0.06 -0.10 -0.04 1.41 1.36 1pweA1 ILE 117 H 0.01 0.39 -0.17 -0.55 8.25 7.92 1pweA1 ILE 117 HA 0.02 0.01 0.41 -0.75 4.18 3.86 1pweA1 ILE 117 HB -0.00 0.06 0.12 -0.04 1.89 2.03 1pweA1 ILE 117 HG12 0.07 -0.04 0.03 -0.04 1.49 1.50 1pweA1 ILE 117 HG13 0.02 0.13 0.06 -0.04 1.21 1.37 1pweA1 ILE 117 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.77 1pweA1 ILE 117 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.76 1pweA1 GLN 118 H -0.02 0.62 -0.06 -0.55 8.47 8.46 1pweA1 GLN 118 HA -0.07 0.02 0.46 -0.75 4.36 4.02 1pweA1 GLN 118 HB2 -0.02 0.04 0.09 -0.04 2.15 2.22 1pweA1 GLN 118 HB3 -0.03 -0.01 0.03 -0.04 2.02 1.97 1pweA1 GLN 118 HG2 -0.02 -0.08 0.01 -0.04 2.40 2.27 1pweA1 GLN 118 HG3 -0.01 0.24 0.08 -0.04 2.39 2.66 1pweA1 GLN 118 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 1pweA1 GLN 118 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.60 1pweA1 LEU 119 H -0.02 0.60 -0.09 -0.55 8.37 8.31 1pweA1 LEU 119 HA -0.03 0.03 0.39 -0.75 4.35 3.99 1pweA1 LEU 119 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.63 1pweA1 LEU 119 HB3 0.00 0.06 0.09 -0.04 1.64 1.75 1pweA1 LEU 119 HG 0.02 0.02 -0.33 -0.04 1.64 1.31 1pweA1 LEU 119 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1pweA1 LEU 119 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 1pweA1 ALA 120 H -0.04 0.48 -0.23 -0.55 8.40 8.06 1pweA1 ALA 120 HA 0.02 0.04 0.30 -0.75 4.34 3.94 1pweA1 ALA 120 HB3 -0.07 0.03 0.00 -0.04 1.41 1.32 1pweA1 LYS 121 H -0.25 0.51 -0.10 -0.55 8.42 8.03 1pweA1 LYS 121 HA -0.29 0.01 0.38 -0.75 4.32 3.67 1pweA1 LYS 121 HB2 -0.15 0.05 0.14 -0.04 1.87 1.88 1pweA1 LYS 121 HB3 -0.12 -0.01 -0.00 -0.04 1.79 1.62 1pweA1 LYS 121 HG2 -0.41 -0.03 0.01 -0.04 1.46 0.98 1pweA1 LYS 121 HG3 -0.50 0.09 0.05 -0.04 1.46 1.05 1pweA1 LYS 121 HD2 -0.07 -0.01 -0.07 -0.04 1.69 1.49 1pweA1 LYS 121 HD3 -0.05 0.02 -0.02 -0.04 1.68 1.60 1pweA1 LYS 121 HE2 0.12 -0.01 -0.03 -0.04 2.99 3.03 1pweA1 LYS 121 HE3 0.05 -0.06 -0.05 -0.04 2.99 2.89 1pweA1 ALA 122 H -0.09 0.72 -0.19 -0.55 8.40 8.30 1pweA1 ALA 122 HA -0.07 -0.00 0.41 -0.75 4.34 3.92 1pweA1 ALA 122 HB3 -0.06 0.01 0.09 -0.04 1.41 1.40 1pweA1 LEU 123 H -0.06 0.63 -0.13 -0.55 8.37 8.26 1pweA1 LEU 123 HA -0.25 0.00 0.31 -0.75 4.35 3.66 1pweA1 LEU 123 HB2 0.11 0.15 0.09 -0.04 1.64 1.95 1pweA1 LEU 123 HB3 0.09 -0.02 -0.07 -0.04 1.64 1.60 1pweA1 LEU 123 HG -0.02 0.12 0.02 -0.04 1.64 1.72 1pweA1 LEU 123 HD13 0.16 -0.04 -0.13 -0.04 0.93 0.88 1pweA1 LEU 123 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.65 1pweA1 GLU 124 H -0.00 0.30 -0.41 -0.55 8.60 7.94 1pweA1 GLU 124 HA 0.21 0.06 0.36 -0.75 4.29 4.17 1pweA1 GLU 124 HB2 0.15 -0.10 -0.06 -0.04 2.09 2.04 1pweA1 GLU 124 HB3 0.01 0.09 0.16 -0.04 1.99 2.20 1pweA1 GLU 124 HG2 0.07 0.06 -0.30 -0.04 2.34 2.13 1pweA1 GLU 124 HG3 0.15 0.24 -0.07 -0.04 2.34 2.62 1pweA1 LYS 125 H -0.05 0.56 -0.00 -0.55 8.42 8.38 1pweA1 LYS 125 HA -0.03 0.03 0.43 -0.75 4.32 4.00 1pweA1 LYS 125 HB2 -0.04 -0.06 0.11 -0.04 1.87 1.84 1pweA1 LYS 125 HB3 -0.06 0.02 0.14 -0.04 1.79 1.86 1pweA1 LYS 125 HG2 -0.05 0.02 -0.18 -0.04 1.46 1.21 1pweA1 LYS 125 HG3 -0.03 -0.01 0.06 -0.04 1.46 1.43 1pweA1 LYS 125 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.58 1pweA1 LYS 125 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 1pweA1 LYS 125 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 1pweA1 LYS 125 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 1pweA1 ASN 126 H -0.15 0.67 -0.17 -0.55 8.53 8.34 1pweA1 ASN 126 HA -0.13 0.07 0.62 -0.75 4.76 4.56 1pweA1 ASN 126 HB2 -0.18 0.21 0.06 -0.04 2.88 2.94 1pweA1 ASN 126 HB3 -0.23 -0.04 -0.05 -0.04 2.79 2.43 1pweA1 ASN 126 HD21 -0.09 -0.06 -0.00 -0.04 7.03 6.84 1pweA1 ASN 126 HD22 -0.13 0.00 -0.00 -0.04 7.74 7.57 1pweA1 ASN 127 H -0.30 0.37 -0.40 -0.55 8.53 7.65 1pweA1 ASN 127 HA -0.33 0.19 1.00 -0.75 4.76 4.86 1pweA1 ASN 127 HB2 -1.70 0.07 0.11 -0.04 2.88 1.31 1pweA1 ASN 127 HB3 -1.21 0.00 -0.04 -0.04 2.79 1.51 1pweA1 ASN 127 HD21 -0.82 -0.13 -0.08 -0.04 7.03 5.97 1pweA1 ASN 127 HD22 -1.57 0.22 0.04 -0.04 7.74 6.39 1pweA1 PRO 128 HA 0.00 0.00 0.47 -0.51 4.44 4.41 1pweA1 PRO 128 HB2 0.01 0.02 0.11 -0.04 2.28 2.38 1pweA1 PRO 128 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 1pweA1 PRO 128 HG2 -0.04 0.00 0.08 -0.04 2.03 2.03 1pweA1 PRO 128 HG3 -0.05 0.05 0.04 -0.04 2.03 2.02 1pweA1 PRO 128 HD2 -0.10 0.07 0.20 -0.04 3.68 3.81 1pweA1 PRO 128 HD3 -0.14 0.29 0.15 -0.04 3.65 3.91 1pweA1 GLY 129 H 0.07 0.13 0.22 -0.55 8.43 8.30 1pweA1 GLY 129 HA2 0.05 0.02 0.32 -0.51 4.01 3.89 1pweA1 GLY 129 HA3 0.12 0.19 0.69 -0.51 4.01 4.50 1pweA1 TRP 130 H 0.35 0.51 -0.07 -0.55 7.97 8.21 1pweA1 TRP 130 HA -0.08 0.21 0.77 -0.75 4.62 4.77 1pweA1 TRP 130 HB2 -0.05 0.31 0.22 -0.04 3.23 3.66 1pweA1 TRP 130 HB3 -0.05 -0.15 -0.13 -0.04 3.23 2.86 1pweA1 TRP 130 HD1 -0.03 -0.00 -0.48 -0.04 7.22 6.66 1pweA1 TRP 130 HE1 0.00 0.02 -0.16 -0.04 10.20 10.02 1pweA1 TRP 130 HE3 -0.16 -0.07 -0.33 -0.04 7.59 6.98 1pweA1 TRP 130 HZ2 -0.15 -0.00 -0.09 -0.04 7.44 7.16 1pweA1 TRP 130 HZ3 -0.27 -0.10 -0.14 -0.04 7.13 6.59 1pweA1 TRP 130 HH2 -0.35 -0.06 -0.10 -0.04 7.19 6.64 1pweA1 VAL 131 H -0.14 0.62 0.40 -0.55 8.24 8.57 1pweA1 VAL 131 HA 0.09 0.17 1.01 -0.75 4.13 4.65 1pweA1 VAL 131 HB -0.19 -0.03 0.09 -0.04 2.12 1.95 1pweA1 VAL 131 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.82 1pweA1 VAL 131 HG23 -0.10 0.05 -0.18 -0.04 0.95 0.68 1pweA1 TYR 132 H 0.23 0.20 0.13 -0.55 8.29 8.29 1pweA1 TYR 132 HA 0.11 0.29 0.85 -0.75 4.56 5.06 1pweA1 TYR 132 HB2 0.09 0.07 -0.02 -0.04 3.06 3.16 1pweA1 TYR 132 HB3 0.07 -0.02 0.15 -0.04 2.98 3.14 1pweA1 TYR 132 HD2 0.08 0.10 -0.17 -0.04 7.15 7.12 1pweA1 TYR 132 HE2 0.07 -0.09 -0.10 -0.04 6.85 6.69 1pweA1 ILE 133 H 0.04 0.76 0.36 -0.55 8.25 8.86 1pweA1 ILE 133 HA -0.08 0.09 0.66 -0.75 4.18 4.10 1pweA1 ILE 133 HB -0.02 -0.02 0.18 -0.04 1.89 1.99 1pweA1 ILE 133 HG12 0.22 0.12 -0.02 -0.04 1.49 1.77 1pweA1 ILE 133 HG13 0.02 0.01 -0.03 -0.04 1.21 1.16 1pweA1 ILE 133 HG23 -0.05 -0.04 -0.11 -0.04 0.93 0.69 1pweA1 ILE 133 HD13 0.13 0.02 -0.16 -0.04 0.88 0.83 1pweA1 SER 134 H -0.20 0.29 0.10 -0.55 8.46 8.10 1pweA1 SER 134 HA -0.23 0.16 1.00 -0.75 4.49 4.67 1pweA1 SER 134 HB2 -1.02 0.13 -0.18 -0.04 3.95 2.84 1pweA1 SER 134 HB3 -0.13 0.07 0.14 -0.04 3.93 3.97 1pweA1 PRO 135 HA 0.16 0.13 0.44 -0.51 4.44 4.66 1pweA1 PRO 135 HB2 0.18 -0.02 0.00 -0.04 2.28 2.40 1pweA1 PRO 135 HB3 0.23 0.01 0.05 -0.04 2.02 2.26 1pweA1 PRO 135 HG2 0.05 -0.04 0.02 -0.04 2.03 2.03 1pweA1 PRO 135 HG3 0.05 0.11 -0.03 -0.04 2.03 2.11 1pweA1 PRO 135 HD2 0.04 0.05 0.17 -0.04 3.68 3.90 1pweA1 PRO 135 HD3 -0.05 0.36 -0.19 -0.04 3.65 3.72 1pweA1 PHE 136 H 0.28 0.11 -0.31 -0.55 8.34 7.87 1pweA1 PHE 136 HA 0.16 0.03 0.41 -0.75 4.62 4.47 1pweA1 PHE 136 HB2 0.09 -0.03 0.09 -0.04 3.15 3.25 1pweA1 PHE 136 HB3 0.10 0.07 0.02 -0.04 3.06 3.21 1pweA1 PHE 136 HD2 0.08 0.02 -0.04 -0.04 7.28 7.30 1pweA1 PHE 136 HE2 0.05 0.06 -0.00 -0.04 7.38 7.44 1pweA1 PHE 136 HZ 0.04 0.05 -0.01 -0.04 7.32 7.36 1pweA1 ASP 137 H 0.22 0.23 -0.20 -0.55 8.40 8.10 1pweA1 ASP 137 HA 0.21 0.09 0.91 -0.75 4.63 5.09 1pweA1 ASP 137 HB2 0.11 0.13 0.22 -0.04 2.71 3.13 1pweA1 ASP 137 HB3 0.14 -0.01 -0.03 -0.04 2.70 2.75 1pweA1 ASP 138 H 0.03 0.20 0.03 -0.55 8.40 8.11 1pweA1 ASP 138 HA -0.21 0.33 0.98 -0.75 4.63 4.98 1pweA1 ASP 138 HB2 -0.09 0.08 0.13 -0.04 2.71 2.79 1pweA1 ASP 138 HB3 -0.16 -0.08 0.19 -0.04 2.70 2.62 1pweA1 PRO 139 HA -3.49 -0.03 0.35 -0.51 4.44 0.76 1pweA1 PRO 139 HB2 -0.46 0.08 -0.01 -0.04 2.28 1.84 1pweA1 PRO 139 HB3 -0.87 0.04 0.03 -0.04 2.02 1.18 1pweA1 PRO 139 HG2 -0.33 0.03 0.03 -0.04 2.03 1.73 1pweA1 PRO 139 HG3 -0.23 0.12 0.04 -0.04 2.03 1.92 1pweA1 PRO 139 HD2 -0.29 0.15 0.32 -0.04 3.68 3.82 1pweA1 PRO 139 HD3 -0.36 0.26 0.02 -0.04 3.65 3.53 1pweA1 LEU 140 H -0.43 0.12 -0.47 -0.55 8.37 7.04 1pweA1 LEU 140 HA -0.20 0.13 0.39 -0.75 4.35 3.92 1pweA1 LEU 140 HB2 -0.18 -0.04 0.04 -0.04 1.64 1.41 1pweA1 LEU 140 HB3 -0.11 0.05 -0.09 -0.04 1.64 1.45 1pweA1 LEU 140 HG -0.05 0.05 0.00 -0.04 1.64 1.60 1pweA1 LEU 140 HD13 -0.12 0.01 -0.06 -0.04 0.93 0.72 1pweA1 LEU 140 HD23 -0.07 0.02 -0.01 -0.04 0.89 0.79 1pweA1 ILE 141 H -0.45 0.41 -0.18 -0.55 8.25 7.48 1pweA1 ILE 141 HA -0.16 0.21 0.37 -0.75 4.18 3.85 1pweA1 ILE 141 HB -0.20 0.12 0.11 -0.04 1.89 1.88 1pweA1 ILE 141 HG12 -0.09 0.11 -0.10 -0.04 1.49 1.37 1pweA1 ILE 141 HG13 -0.16 0.02 -0.01 -0.04 1.21 1.02 1pweA1 ILE 141 HG23 -0.03 -0.05 -0.27 -0.04 0.93 0.54 1pweA1 ILE 141 HD13 -0.04 -0.02 -0.23 -0.04 0.88 0.54 1pweA1 TRP 142 H -0.75 0.24 -0.14 -0.55 7.97 6.78 1pweA1 TRP 142 HA -0.29 -0.05 0.38 -0.75 4.62 3.90 1pweA1 TRP 142 HB2 -0.03 0.16 -0.07 -0.04 3.23 3.24 1pweA1 TRP 142 HB3 0.03 -0.02 0.03 -0.04 3.23 3.24 1pweA1 TRP 142 HD1 0.01 -0.14 -0.03 -0.04 7.22 7.01 1pweA1 TRP 142 HE1 -0.01 0.42 -0.03 -0.04 10.20 10.54 1pweA1 TRP 142 HE3 -0.02 0.09 -0.04 -0.04 7.59 7.58 1pweA1 TRP 142 HZ2 -0.09 -0.03 -0.35 -0.04 7.44 6.93 1pweA1 TRP 142 HZ3 -0.03 0.08 -0.06 -0.04 7.13 7.09 1pweA1 TRP 142 HH2 -0.06 0.07 -0.28 -0.04 7.19 6.89 1pweA1 GLU 143 H -0.07 0.47 -0.23 -0.55 8.60 8.22 1pweA1 GLU 143 HA 0.04 0.04 0.37 -0.75 4.29 3.98 1pweA1 GLU 143 HB2 -0.08 0.15 0.09 -0.04 2.09 2.21 1pweA1 GLU 143 HB3 -0.05 0.02 0.01 -0.04 1.99 1.93 1pweA1 GLU 143 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 1pweA1 GLU 143 HG3 -0.01 0.06 0.05 -0.04 2.34 2.40 1pweA1 GLY 144 H -0.14 0.29 -0.58 -0.55 8.43 7.45 1pweA1 GLY 144 HA2 -0.21 0.11 0.38 -0.51 4.01 3.78 1pweA1 GLY 144 HA3 -0.07 0.03 0.34 -0.51 4.01 3.79 1pweA1 HIS 145 H -0.07 0.58 -0.35 -0.55 8.41 8.02 1pweA1 HIS 145 HA 0.04 -0.03 0.52 -0.75 4.63 4.40 1pweA1 HIS 145 HB2 0.13 0.22 0.11 -0.04 3.26 3.67 1pweA1 HIS 145 HB3 0.15 -0.08 0.03 -0.04 3.20 3.26 1pweA1 HIS 145 HD2 0.31 0.11 -0.22 -0.04 6.97 7.13 1pweA1 HIS 145 HE1 -0.04 0.01 0.02 -0.04 7.75 7.71 1pweA1 THR 146 H 0.03 0.41 -0.38 -0.55 8.28 7.79 1pweA1 THR 146 HA 0.02 0.07 0.30 -0.75 4.39 4.03 1pweA1 THR 146 HB -0.02 0.35 0.17 -0.04 4.32 4.77 1pweA1 THR 146 HG23 -0.07 -0.02 -0.20 -0.04 1.22 0.88 1pweA1 SER 147 H -0.06 0.24 -0.59 -0.55 8.46 7.51 1pweA1 SER 147 HA -0.02 0.06 0.27 -0.75 4.49 4.04 1pweA1 SER 147 HB2 0.04 0.02 -0.05 -0.04 3.95 3.92 1pweA1 SER 147 HB3 -0.09 0.07 0.02 -0.04 3.93 3.89 1pweA1 LEU 148 H 0.00 0.53 -0.21 -0.55 8.37 8.15 1pweA1 LEU 148 HA 0.03 0.04 0.38 -0.75 4.35 4.05 1pweA1 LEU 148 HB2 0.03 -0.02 0.13 -0.04 1.64 1.73 1pweA1 LEU 148 HB3 0.01 0.02 0.05 -0.04 1.64 1.68 1pweA1 LEU 148 HG 0.03 0.01 0.00 -0.04 1.64 1.64 1pweA1 LEU 148 HD13 -0.04 -0.04 -0.02 -0.04 0.93 0.79 1pweA1 LEU 148 HD23 0.02 0.00 -0.27 -0.04 0.89 0.60 1pweA1 VAL 149 H 0.00 0.27 -0.13 -0.55 8.24 7.83 1pweA1 VAL 149 HA 0.04 0.01 0.40 -0.75 4.13 3.83 1pweA1 VAL 149 HB -0.04 0.10 0.04 -0.04 2.12 2.19 1pweA1 VAL 149 HG13 -0.08 0.01 -0.42 -0.04 0.97 0.44 1pweA1 VAL 149 HG23 0.03 0.01 0.00 -0.04 0.95 0.96 1pweA1 LYS 150 H -0.05 0.35 -0.21 -0.55 8.42 7.96 1pweA1 LYS 150 HA -0.16 0.08 0.37 -0.75 4.32 3.87 1pweA1 LYS 150 HB2 -0.03 0.06 0.07 -0.04 1.87 1.93 1pweA1 LYS 150 HB3 -0.05 0.01 -0.02 -0.04 1.79 1.69 1pweA1 LYS 150 HG2 -0.10 0.05 -0.06 -0.04 1.46 1.31 1pweA1 LYS 150 HG3 -0.07 0.04 -0.08 -0.04 1.46 1.31 1pweA1 LYS 150 HD2 -0.04 -0.07 -0.14 -0.04 1.69 1.39 1pweA1 LYS 150 HD3 -0.04 0.03 -0.07 -0.04 1.68 1.55 1pweA1 LYS 150 HE2 -0.06 0.06 -0.09 -0.04 2.99 2.86 1pweA1 LYS 150 HE3 -0.06 -0.05 -0.14 -0.04 2.99 2.71 1pweA1 GLU 151 H 0.00 0.46 -0.31 -0.55 8.60 8.21 1pweA1 GLU 151 HA 0.01 0.04 0.37 -0.75 4.29 3.96 1pweA1 GLU 151 HB2 0.04 0.17 0.18 -0.04 2.09 2.45 1pweA1 GLU 151 HB3 0.04 -0.02 -0.07 -0.04 1.99 1.90 1pweA1 GLU 151 HG2 0.05 -0.01 -0.02 -0.04 2.34 2.32 1pweA1 GLU 151 HG3 0.06 0.03 -0.02 -0.04 2.34 2.36 1pweA1 LEU 152 H 0.04 0.34 -0.15 -0.55 8.37 8.06 1pweA1 LEU 152 HA 0.13 -0.02 0.38 -0.75 4.35 4.09 1pweA1 LEU 152 HB2 0.20 0.16 0.14 -0.04 1.64 2.09 1pweA1 LEU 152 HB3 0.39 -0.02 -0.01 -0.04 1.64 1.96 1pweA1 LEU 152 HG 0.10 0.17 0.01 -0.04 1.64 1.87 1pweA1 LEU 152 HD13 0.18 -0.03 -0.07 -0.04 0.93 0.98 1pweA1 LEU 152 HD23 0.11 -0.03 -0.07 -0.04 0.89 0.86 1pweA1 LYS 153 H -0.13 0.51 -0.26 -0.55 8.42 7.99 1pweA1 LYS 153 HA -0.13 0.02 0.32 -0.75 4.32 3.77 1pweA1 LYS 153 HB2 -0.82 -0.05 0.08 -0.04 1.87 1.03 1pweA1 LYS 153 HB3 -0.26 0.16 0.18 -0.04 1.79 1.82 1pweA1 LYS 153 HG2 -0.33 -0.04 0.00 -0.04 1.46 1.05 1pweA1 LYS 153 HG3 -0.16 0.01 -0.27 -0.04 1.46 1.00 1pweA1 LYS 153 HD2 -0.11 0.01 0.03 -0.04 1.69 1.58 1pweA1 LYS 153 HD3 -1.20 -0.02 0.01 -0.04 1.68 0.43 1pweA1 LYS 153 HE2 -0.24 0.09 0.05 -0.04 2.99 2.85 1pweA1 LYS 153 HE3 -0.07 -0.05 -0.02 -0.04 2.99 2.81 1pweA1 GLU 154 H -0.02 0.39 -0.19 -0.55 8.60 8.23 1pweA1 GLU 154 HA 0.01 0.10 0.50 -0.75 4.29 4.15 1pweA1 GLU 154 HB2 0.00 -0.07 0.09 -0.04 2.09 2.07 1pweA1 GLU 154 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.98 1pweA1 GLU 154 HG2 0.00 0.04 0.13 -0.04 2.34 2.48 1pweA1 GLU 154 HG3 0.01 0.05 -0.27 -0.04 2.34 2.10 1pweA1 THR 155 H 0.07 0.24 -0.44 -0.55 8.28 7.60 1pweA1 THR 155 HA 0.03 0.14 0.88 -0.75 4.39 4.67 1pweA1 THR 155 HB 0.05 0.02 0.10 -0.04 4.32 4.45 1pweA1 THR 155 HG23 -0.03 -0.05 -0.14 -0.04 1.22 0.96 1pweA1 LEU 156 H 0.17 0.68 0.12 -0.55 8.37 8.80 1pweA1 LEU 156 HA 0.06 -0.07 0.47 -0.75 4.35 4.07 1pweA1 LEU 156 HB2 0.34 0.12 -0.01 -0.04 1.64 2.06 1pweA1 LEU 156 HB3 0.12 0.06 -0.05 -0.04 1.64 1.73 1pweA1 LEU 156 HG 0.17 -0.02 0.05 -0.04 1.64 1.79 1pweA1 LEU 156 HD13 0.17 -0.01 -0.04 -0.04 0.93 1.02 1pweA1 LEU 156 HD23 0.15 -0.02 -0.05 -0.04 0.89 0.92 1pweA1 SER 157 H 0.07 0.02 0.16 -0.55 8.46 8.17 1pweA1 SER 157 HA 0.08 0.17 0.47 -0.75 4.49 4.45 1pweA1 SER 157 HB2 0.04 -0.02 0.03 -0.04 3.95 3.97 1pweA1 SER 157 HB3 0.04 0.02 0.10 -0.04 3.93 4.05 1pweA1 ALA 158 H 0.05 0.07 -0.04 -0.55 8.40 7.94 1pweA1 ALA 158 HA 0.02 0.19 0.82 -0.75 4.34 4.61 1pweA1 ALA 158 HB3 -0.02 -0.00 -0.06 -0.04 1.41 1.28 1pweA1 LYS 159 H -0.19 0.11 0.06 -0.55 8.42 7.84 1pweA1 LYS 159 HA -1.45 0.08 0.32 -0.75 4.32 2.51 1pweA1 LYS 159 HB2 -2.08 0.01 0.06 -0.04 1.87 -0.18 1pweA1 LYS 159 HB3 -0.81 0.01 0.10 -0.04 1.79 1.04 1pweA1 LYS 159 HG2 -0.29 -0.09 0.03 -0.04 1.46 1.08 1pweA1 LYS 159 HG3 -0.43 0.16 -0.22 -0.04 1.46 0.93 1pweA1 LYS 159 HD2 -0.32 -0.03 -0.02 -0.04 1.69 1.28 1pweA1 LYS 159 HD3 -0.16 0.02 0.01 -0.04 1.68 1.51 1pweA1 LYS 159 HE2 -0.10 -0.03 -0.02 -0.04 2.99 2.79 1pweA1 LYS 159 HE3 -0.12 0.05 -0.07 -0.04 2.99 2.81 1pweA1 PRO 160 HA -0.19 0.08 0.55 -0.51 4.44 4.38 1pweA1 PRO 160 HB2 -0.12 -0.01 0.13 -0.04 2.28 2.25 1pweA1 PRO 160 HB3 -0.09 -0.01 0.14 -0.04 2.02 2.02 1pweA1 PRO 160 HG2 -0.27 0.02 -0.03 -0.04 2.03 1.70 1pweA1 PRO 160 HG3 -0.11 -0.03 0.01 -0.04 2.03 1.86 1pweA1 PRO 160 HD2 -1.79 0.06 0.17 -0.04 3.68 2.08 1pweA1 PRO 160 HD3 -0.70 0.16 0.15 -0.04 3.65 3.22 1pweA1 GLY 161 H -0.15 0.33 0.13 -0.55 8.43 8.20 1pweA1 GLY 161 HA2 -0.12 0.14 0.48 -0.51 4.01 4.00 1pweA1 GLY 161 HA3 -0.12 -0.14 0.21 -0.51 4.01 3.46 1pweA1 ALA 162 H -0.10 0.18 -0.05 -0.55 8.40 7.88 1pweA1 ALA 162 HA -0.03 0.30 0.45 -0.75 4.34 4.31 1pweA1 ALA 162 HB3 -0.07 -0.00 -0.12 -0.04 1.41 1.18 1pweA1 ILE 163 H 0.02 0.67 0.24 -0.55 8.25 8.63 1pweA1 ILE 163 HA -0.00 0.16 1.09 -0.75 4.18 4.68 1pweA1 ILE 163 HB 0.05 0.06 -0.17 -0.04 1.89 1.79 1pweA1 ILE 163 HG12 0.04 0.03 0.04 -0.04 1.49 1.56 1pweA1 ILE 163 HG13 0.07 -0.01 -0.08 -0.04 1.21 1.15 1pweA1 ILE 163 HG23 0.07 0.05 -0.03 -0.04 0.93 0.99 1pweA1 ILE 163 HD13 -0.00 -0.02 -0.39 -0.04 0.88 0.42 1pweA1 VAL 164 H -0.03 0.70 0.33 -0.55 8.24 8.69 1pweA1 VAL 164 HA -0.03 0.18 0.94 -0.75 4.13 4.48 1pweA1 VAL 164 HB -0.06 -0.07 0.15 -0.04 2.12 2.10 1pweA1 VAL 164 HG13 -0.07 -0.00 -0.08 -0.04 0.97 0.78 1pweA1 VAL 164 HG23 -0.07 0.01 -0.09 -0.04 0.95 0.76 1pweA1 LEU 165 H -0.04 0.61 0.36 -0.55 8.37 8.75 1pweA1 LEU 165 HA -0.09 0.10 0.89 -0.75 4.35 4.49 1pweA1 LEU 165 HB2 -0.14 -0.09 -0.03 -0.04 1.64 1.34 1pweA1 LEU 165 HB3 -0.08 0.10 -0.23 -0.04 1.64 1.38 1pweA1 LEU 165 HG -0.03 0.11 -0.14 -0.04 1.64 1.53 1pweA1 LEU 165 HD13 -0.07 -0.03 -0.48 -0.04 0.93 0.30 1pweA1 LEU 165 HD23 -0.08 0.01 -0.24 -0.04 0.89 0.54 1pweA1 SER 166 H -0.11 0.17 0.16 -0.55 8.46 8.13 1pweA1 SER 166 HA -0.06 0.22 0.77 -0.75 4.49 4.67 1pweA1 SER 166 HB2 -0.07 -0.01 0.12 -0.04 3.95 3.95 1pweA1 SER 166 HB3 -0.07 -0.09 0.13 -0.04 3.93 3.86 1pweA1 VAL 167 H -0.05 0.68 0.24 -0.55 8.24 8.56 1pweA1 VAL 167 HA -0.07 -0.02 0.23 -0.75 4.13 3.52 1pweA1 VAL 167 HB -0.05 0.01 0.12 -0.04 2.12 2.16 1pweA1 VAL 167 HG13 -0.06 0.01 -0.22 -0.04 0.97 0.65 1pweA1 VAL 167 HG23 -0.05 0.04 -0.07 -0.04 0.95 0.82 1pweA1 GLY 168 H -0.02 0.14 -0.11 -0.55 8.43 7.90 1pweA1 GLY 168 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 1pweA1 GLY 168 HA3 0.03 -0.01 0.43 -0.51 4.01 3.95 1pweA1 GLY 169 H 0.08 0.06 0.22 -0.55 8.43 8.24 1pweA1 GLY 169 HA2 0.07 0.16 0.50 -0.51 4.01 4.23 1pweA1 GLY 169 HA3 0.10 -0.03 0.35 -0.51 4.01 3.92 1pweA1 GLY 170 H -0.01 0.44 -0.19 -0.55 8.43 8.12 1pweA1 GLY 170 HA2 -0.11 0.06 0.24 -0.51 4.01 3.69 1pweA1 GLY 170 HA3 -0.18 0.28 0.76 -0.51 4.01 4.36 1pweA1 GLY 171 H 0.00 0.08 -0.21 -0.55 8.43 7.77 1pweA1 GLY 171 HA2 -0.22 0.12 0.31 -0.51 4.01 3.71 1pweA1 GLY 171 HA3 0.28 0.02 0.27 -0.51 4.01 4.06 1pweA1 LEU 172 H 0.05 0.04 -0.16 -0.55 8.37 7.75 1pweA1 LEU 172 HA -0.25 0.08 0.33 -0.75 4.35 3.75 1pweA1 LEU 172 HB2 -0.99 -0.11 0.06 -0.04 1.64 0.56 1pweA1 LEU 172 HB3 -0.30 0.11 -0.00 -0.04 1.64 1.41 1pweA1 LEU 172 HG -0.33 0.08 -0.24 -0.04 1.64 1.11 1pweA1 LEU 172 HD13 -1.03 -0.00 -0.01 -0.04 0.93 -0.16 1pweA1 LEU 172 HD23 -0.44 0.02 -0.01 -0.04 0.89 0.42 1pweA1 LEU 173 H -0.11 0.06 -0.29 -0.55 8.37 7.49 1pweA1 LEU 173 HA -0.08 0.07 0.28 -0.75 4.35 3.86 1pweA1 LEU 173 HB2 -0.08 -0.09 0.03 -0.04 1.64 1.46 1pweA1 LEU 173 HB3 -0.11 0.08 0.13 -0.04 1.64 1.70 1pweA1 LEU 173 HG -0.06 0.06 -0.31 -0.04 1.64 1.29 1pweA1 LEU 173 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.81 1pweA1 LEU 173 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.75 1pweA1 CYS 174 H -0.15 0.53 -0.09 -0.55 8.50 8.24 1pweA1 CYS 174 HA -0.08 0.08 0.31 -0.75 4.58 4.14 1pweA1 CYS 174 HB2 -0.26 -0.01 0.07 -0.04 2.97 2.73 1pweA1 CYS 174 HB3 -0.10 0.00 -0.07 -0.04 2.97 2.77 1pweA1 GLY 175 H 0.10 0.63 -0.11 -0.55 8.43 8.50 1pweA1 GLY 175 HA2 0.13 0.06 0.31 -0.51 4.01 4.00 1pweA1 GLY 175 HA3 0.21 -0.01 0.25 -0.51 4.01 3.95 1pweA1 VAL 176 H -0.02 0.54 -0.27 -0.55 8.24 7.94 1pweA1 VAL 176 HA -0.01 0.00 0.45 -0.75 4.13 3.82 1pweA1 VAL 176 HB -0.06 0.14 0.12 -0.04 2.12 2.27 1pweA1 VAL 176 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.72 1pweA1 VAL 176 HG23 -0.08 -0.01 -0.05 -0.04 0.95 0.77 1pweA1 VAL 177 H -0.09 0.46 -0.08 -0.55 8.24 7.99 1pweA1 VAL 177 HA -0.30 0.13 0.43 -0.75 4.13 3.63 1pweA1 VAL 177 HB -0.65 0.09 -0.00 -0.04 2.12 1.52 1pweA1 VAL 177 HG13 -0.12 0.01 -0.01 -0.04 0.97 0.81 1pweA1 VAL 177 HG23 -0.08 -0.00 -0.19 -0.04 0.95 0.64 1pweA1 GLN 178 H -0.02 0.49 -0.16 -0.55 8.47 8.23 1pweA1 GLN 178 HA -0.00 0.07 0.40 -0.75 4.36 4.07 1pweA1 GLN 178 HB2 0.05 0.05 0.10 -0.04 2.15 2.31 1pweA1 GLN 178 HB3 0.03 -0.02 0.01 -0.04 2.02 2.00 1pweA1 GLN 178 HG2 0.05 -0.00 0.01 -0.04 2.40 2.42 1pweA1 GLN 178 HG3 0.04 0.01 0.01 -0.04 2.39 2.40 1pweA1 GLN 178 HE21 0.36 -0.15 -0.14 -0.04 6.97 7.01 1pweA1 GLN 178 HE22 0.10 0.05 -0.05 -0.04 7.69 7.75 1pweA1 GLY 179 H -0.01 0.36 -0.43 -0.55 8.43 7.81 1pweA1 GLY 179 HA2 -0.04 0.04 0.45 -0.51 4.01 3.95 1pweA1 GLY 179 HA3 -0.02 0.02 0.31 -0.51 4.01 3.81 1pweA1 LEU 180 H -0.02 0.71 -0.05 -0.55 8.37 8.47 1pweA1 LEU 180 HA 0.08 -0.01 0.31 -0.75 4.35 3.98 1pweA1 LEU 180 HB2 -0.03 0.13 0.20 -0.04 1.64 1.90 1pweA1 LEU 180 HB3 0.11 0.05 -0.16 -0.04 1.64 1.60 1pweA1 LEU 180 HG 0.31 0.20 -0.01 -0.04 1.64 2.10 1pweA1 LEU 180 HD13 0.31 -0.04 -0.02 -0.04 0.93 1.14 1pweA1 LEU 180 HD23 0.11 -0.01 -0.14 -0.04 0.89 0.82 1pweA1 ARG 181 H -0.01 0.47 -0.52 -0.55 8.46 7.85 1pweA1 ARG 181 HA 0.06 -0.02 0.36 -0.75 4.34 3.98 1pweA1 ARG 181 HB2 0.00 0.14 0.16 -0.04 1.90 2.16 1pweA1 ARG 181 HB3 0.02 -0.04 -0.03 -0.04 1.80 1.70 1pweA1 ARG 181 HG2 0.07 -0.03 0.02 -0.04 1.67 1.68 1pweA1 ARG 181 HG3 0.03 0.17 0.03 -0.04 1.67 1.86 1pweA1 ARG 181 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.09 1pweA1 ARG 181 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 1pweA1 GLU 182 H -0.03 0.47 0.03 -0.55 8.60 8.53 1pweA1 GLU 182 HA -0.03 0.05 0.43 -0.75 4.29 3.98 1pweA1 GLU 182 HB2 -0.05 -0.02 0.07 -0.04 2.09 2.05 1pweA1 GLU 182 HB3 -0.03 -0.05 0.12 -0.04 1.99 1.98 1pweA1 GLU 182 HG2 -0.04 0.42 0.30 -0.04 2.34 2.98 1pweA1 GLU 182 HG3 -0.06 -0.01 0.03 -0.04 2.34 2.25 1pweA1 VAL 183 H -0.13 0.34 -0.67 -0.55 8.24 7.24 1pweA1 VAL 183 HA -0.25 0.11 0.63 -0.75 4.13 3.87 1pweA1 VAL 183 HB -0.33 0.21 -0.00 -0.04 2.12 1.96 1pweA1 VAL 183 HG13 -1.37 -0.03 -0.14 -0.04 0.97 -0.61 1pweA1 VAL 183 HG23 -0.34 -0.01 -0.15 -0.04 0.95 0.40 1pweA1 GLY 184 H -0.07 0.44 -0.20 -0.55 8.43 8.06 1pweA1 GLY 184 HA2 0.03 0.01 0.35 -0.51 4.01 3.89 1pweA1 GLY 184 HA3 -0.01 0.13 0.62 -0.51 4.01 4.23 1pweA1 TRP 185 H 0.09 0.52 -0.01 -0.55 7.97 8.03 1pweA1 TRP 185 HA 0.03 0.17 0.81 -0.75 4.62 4.88 1pweA1 TRP 185 HB2 0.04 0.01 0.12 -0.04 3.23 3.36 1pweA1 TRP 185 HB3 0.04 -0.06 0.19 -0.04 3.23 3.36 1pweA1 TRP 185 HD1 0.02 0.13 -0.35 -0.04 7.22 6.98 1pweA1 TRP 185 HE1 0.02 0.03 -0.06 -0.04 10.20 10.14 1pweA1 TRP 185 HE3 0.03 -0.06 -0.03 -0.04 7.59 7.49 1pweA1 TRP 185 HZ2 0.03 0.15 -0.15 -0.04 7.44 7.42 1pweA1 TRP 185 HZ3 0.03 -0.11 -0.12 -0.04 7.13 6.90 1pweA1 TRP 185 HH2 0.03 0.13 -0.39 -0.04 7.19 6.92 1pweA1 GLU 186 H 0.17 0.20 -0.43 -0.55 8.60 7.99 1pweA1 GLU 186 HA 0.24 0.03 0.16 -0.75 4.29 3.97 1pweA1 GLU 186 HB2 0.10 0.03 0.07 -0.04 2.09 2.25 1pweA1 GLU 186 HB3 0.10 -0.01 0.05 -0.04 1.99 2.10 1pweA1 GLU 186 HG2 0.07 0.02 -0.20 -0.04 2.34 2.20 1pweA1 GLU 186 HG3 0.06 -0.01 -0.05 -0.04 2.34 2.29 1pweA1 ASP 187 H 0.12 0.01 -0.66 -0.55 8.40 7.32 1pweA1 ASP 187 HA -0.07 0.24 0.92 -0.75 4.63 4.97 1pweA1 ASP 187 HB2 -0.02 0.00 0.10 -0.04 2.71 2.75 1pweA1 ASP 187 HB3 0.01 -0.04 -0.05 -0.04 2.70 2.57 1pweA1 VAL 188 H 0.14 0.49 -0.05 -0.55 8.24 8.27 1pweA1 VAL 188 HA -0.01 0.14 0.46 -0.75 4.13 3.96 1pweA1 VAL 188 HB 0.18 -0.04 0.09 -0.04 2.12 2.30 1pweA1 VAL 188 HG13 -0.02 0.04 -0.27 -0.04 0.97 0.68 1pweA1 VAL 188 HG23 -0.08 0.00 0.04 -0.04 0.95 0.86 1pweA1 PRO 189 HA 0.05 0.31 0.57 -0.51 4.44 4.86 1pweA1 PRO 189 HB2 0.29 -0.10 -0.06 -0.04 2.28 2.37 1pweA1 PRO 189 HB3 0.18 0.06 0.11 -0.04 2.02 2.32 1pweA1 PRO 189 HG2 0.02 -0.21 0.23 -0.04 2.03 2.03 1pweA1 PRO 189 HG3 0.03 0.05 0.16 -0.04 2.03 2.24 1pweA1 PRO 189 HD2 -0.02 0.13 0.23 -0.04 3.68 3.98 1pweA1 PRO 189 HD3 0.00 0.27 0.35 -0.04 3.65 4.23 1pweA1 ILE 190 H 0.18 0.69 0.38 -0.55 8.25 8.96 1pweA1 ILE 190 HA 0.10 0.27 1.06 -0.75 4.18 4.86 1pweA1 ILE 190 HB 0.17 -0.03 0.14 -0.04 1.89 2.13 1pweA1 ILE 190 HG12 0.10 0.01 -0.14 -0.04 1.49 1.43 1pweA1 ILE 190 HG13 0.32 0.23 -0.14 -0.04 1.21 1.58 1pweA1 ILE 190 HG23 0.04 -0.04 -0.23 -0.04 0.93 0.66 1pweA1 ILE 190 HD13 -0.08 -0.03 -0.15 -0.04 0.88 0.58 1pweA1 ILE 191 H 0.05 0.44 0.15 -0.55 8.25 8.33 1pweA1 ILE 191 HA 0.15 0.19 0.89 -0.75 4.18 4.66 1pweA1 ILE 191 HB -0.02 -0.12 0.19 -0.04 1.89 1.89 1pweA1 ILE 191 HG12 -0.11 0.07 -0.13 -0.04 1.49 1.28 1pweA1 ILE 191 HG13 -0.02 0.01 -0.18 -0.04 1.21 0.98 1pweA1 ILE 191 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.76 1pweA1 ILE 191 HD13 -0.14 0.00 -0.12 -0.04 0.88 0.58 1pweA1 ALA 192 H 0.10 0.49 0.16 -0.55 8.40 8.60 1pweA1 ALA 192 HA -0.01 0.13 0.80 -0.75 4.34 4.50 1pweA1 ALA 192 HB3 0.02 -0.02 0.04 -0.04 1.41 1.41 1pweA1 MET 193 H -0.04 0.57 0.45 -0.55 8.47 8.90 1pweA1 MET 193 HA -0.05 0.46 0.76 -0.75 4.52 4.94 1pweA1 MET 193 HB2 -0.06 -0.20 -0.14 -0.04 2.15 1.72 1pweA1 MET 193 HB3 -0.07 0.01 -0.13 -0.04 2.03 1.80 1pweA1 MET 193 HG2 -0.05 0.10 0.02 -0.04 2.63 2.67 1pweA1 MET 193 HG3 -0.06 0.08 -0.00 -0.04 2.56 2.54 1pweA1 MET 193 HE3 -0.07 -0.00 -0.23 -0.04 2.10 1.76 1pweA1 GLU 194 H -0.09 0.59 0.42 -0.55 8.60 8.98 1pweA1 GLU 194 HA -0.05 -0.06 0.55 -0.75 4.29 3.98 1pweA1 GLU 194 HB2 -0.04 -0.08 0.19 -0.04 2.09 2.12 1pweA1 GLU 194 HB3 -0.05 0.05 -0.16 -0.04 1.99 1.79 1pweA1 GLU 194 HG2 -0.06 0.14 -0.14 -0.04 2.34 2.23 1pweA1 GLU 194 HG3 -0.05 0.12 -0.23 -0.04 2.34 2.14 1pweA1 THR 195 H -0.05 0.08 0.18 -0.55 8.28 7.93 1pweA1 THR 195 HA -0.23 0.41 1.14 -0.75 4.39 4.96 1pweA1 THR 195 HB -0.03 0.07 0.07 -0.04 4.32 4.39 1pweA1 THR 195 HG23 -0.07 -0.02 -0.23 -0.04 1.22 0.87 1pweA1 PHE 196 H -0.25 0.35 0.32 -0.55 8.34 8.21 1pweA1 PHE 196 HA -0.00 0.01 0.40 -0.75 4.62 4.27 1pweA1 PHE 196 HB2 -0.02 -0.14 0.12 -0.04 3.15 3.07 1pweA1 PHE 196 HB3 -0.02 0.23 0.05 -0.04 3.06 3.27 1pweA1 PHE 196 HD2 -0.01 -0.08 -0.01 -0.04 7.28 7.14 1pweA1 PHE 196 HE2 -0.00 0.00 -0.07 -0.04 7.38 7.27 1pweA1 PHE 196 HZ -0.00 0.08 -0.08 -0.04 7.32 7.27 1pweA1 GLY 197 H 0.15 0.11 0.10 -0.55 8.43 8.24 1pweA1 GLY 197 HA2 0.05 0.17 0.82 -0.51 4.01 4.54 1pweA1 GLY 197 HA3 0.05 0.04 0.41 -0.51 4.01 4.01 1pweA1 ALA 198 H -0.10 0.06 0.22 -0.55 8.40 8.03 1pweA1 ALA 198 HA -0.18 0.19 0.79 -0.75 4.34 4.39 1pweA1 ALA 198 HB3 -0.40 0.01 0.09 -0.04 1.41 1.07 1pweA1 HIS 199 H -0.13 -0.04 0.18 -0.55 8.41 7.88 1pweA1 HIS 199 HA -0.11 0.26 0.93 -0.75 4.63 4.96 1pweA1 HIS 199 HB2 -0.16 -0.05 0.00 -0.04 3.26 3.01 1pweA1 HIS 199 HB3 -0.20 0.10 0.08 -0.04 3.20 3.14 1pweA1 HIS 199 HD2 -0.07 0.08 -0.05 -0.04 6.97 6.88 1pweA1 HIS 199 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.68 1pweA1 SER 200 H -0.10 0.26 0.16 -0.55 8.46 8.24 1pweA1 SER 200 HA -0.03 0.11 0.83 -0.75 4.49 4.64 1pweA1 SER 200 HB2 0.02 0.07 0.09 -0.04 3.95 4.09 1pweA1 SER 200 HB3 0.03 -0.02 -0.09 -0.04 3.93 3.80 1pweA1 PHE 201 H 0.21 0.12 0.13 -0.55 8.34 8.25 1pweA1 PHE 201 HA -0.05 0.20 0.87 -0.75 4.62 4.89 1pweA1 PHE 201 HB2 0.03 -0.03 0.01 -0.04 3.15 3.12 1pweA1 PHE 201 HB3 0.08 0.09 0.07 -0.04 3.06 3.27 1pweA1 PHE 201 HD2 0.06 0.00 -0.02 -0.04 7.28 7.28 1pweA1 PHE 201 HE2 0.04 0.01 -0.08 -0.04 7.38 7.31 1pweA1 PHE 201 HZ 0.04 -0.01 -0.09 -0.04 7.32 7.21 1pweA1 HIS 202 H 0.35 0.12 0.14 -0.55 8.41 8.47 1pweA1 HIS 202 HA 0.07 -0.01 0.44 -0.75 4.63 4.37 1pweA1 HIS 202 HB2 0.09 0.02 0.16 -0.04 3.26 3.49 1pweA1 HIS 202 HB3 0.06 0.08 0.08 -0.04 3.20 3.37 1pweA1 HIS 202 HD2 0.03 0.02 0.03 -0.04 6.97 7.00 1pweA1 HIS 202 HE1 0.03 0.01 0.04 -0.04 7.75 7.79 1pweA1 ALA 203 H 0.10 0.03 0.20 -0.55 8.40 8.19 1pweA1 ALA 203 HA 0.09 -0.03 0.44 -0.75 4.34 4.08 1pweA1 ALA 203 HB3 0.07 -0.01 0.08 -0.04 1.41 1.51 1pweA1 ALA 204 H 0.10 0.49 0.35 -0.55 8.40 8.79 1pweA1 ALA 204 HA 0.10 0.17 0.85 -0.75 4.34 4.71 1pweA1 ALA 204 HB3 0.16 0.01 0.01 -0.04 1.41 1.55 1pweA1 VAL 205 H 0.12 0.12 0.09 -0.55 8.24 8.02 1pweA1 VAL 205 HA 0.08 0.24 0.29 -0.75 4.13 3.98 1pweA1 VAL 205 HB 0.06 0.04 -0.08 -0.04 2.12 2.10 1pweA1 VAL 205 HG13 0.05 -0.03 -0.06 -0.04 0.97 0.89 1pweA1 VAL 205 HG23 0.08 0.01 -0.03 -0.04 0.95 0.97 1pweA1 LYS 206 H 0.05 0.41 0.09 -0.55 8.42 8.42 1pweA1 LYS 206 HA 0.19 0.20 0.86 -0.75 4.32 4.82 1pweA1 LYS 206 HB2 -0.09 0.02 -0.18 -0.04 1.87 1.58 1pweA1 LYS 206 HB3 -0.08 -0.12 0.14 -0.04 1.79 1.69 1pweA1 LYS 206 HG2 -0.19 0.01 -0.01 -0.04 1.46 1.23 1pweA1 LYS 206 HG3 -0.50 0.04 0.02 -0.04 1.46 0.97 1pweA1 LYS 206 HD2 -0.61 0.12 0.06 -0.04 1.69 1.23 1pweA1 LYS 206 HD3 -0.52 -0.04 -0.00 -0.04 1.68 1.08 1pweA1 LYS 206 HE2 -0.16 -0.01 0.04 -0.04 2.99 2.82 1pweA1 LYS 206 HE3 -0.21 -0.03 0.07 -0.04 2.99 2.78 1pweA1 GLU 207 H -0.06 0.21 0.05 -0.55 8.60 8.26 1pweA1 GLU 207 HA -0.00 0.19 0.89 -0.75 4.29 4.61 1pweA1 GLU 207 HB2 -0.04 0.01 0.15 -0.04 2.09 2.17 1pweA1 GLU 207 HB3 -0.05 0.07 0.06 -0.04 1.99 2.04 1pweA1 GLU 207 HG2 -0.12 -0.08 0.15 -0.04 2.34 2.25 1pweA1 GLU 207 HG3 -0.09 -0.00 0.16 -0.04 2.34 2.36 1pweA1 GLY 208 H 0.01 0.33 -0.25 -0.55 8.43 7.98 1pweA1 GLY 208 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 1pweA1 GLY 208 HA3 0.00 0.19 0.82 -0.51 4.01 4.51 1pweA1 LYS 209 H 0.01 0.24 -0.21 -0.55 8.42 7.91 1pweA1 LYS 209 HA 0.03 0.10 0.42 -0.75 4.32 4.12 1pweA1 LYS 209 HB2 0.03 -0.01 0.16 -0.04 1.87 2.00 1pweA1 LYS 209 HB3 0.02 0.17 -0.12 -0.04 1.79 1.82 1pweA1 LYS 209 HG2 0.02 0.05 -0.06 -0.04 1.46 1.43 1pweA1 LYS 209 HG3 0.03 -0.02 0.12 -0.04 1.46 1.55 1pweA1 LYS 209 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 1pweA1 LYS 209 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 1pweA1 LYS 209 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1pweA1 LYS 209 HE3 0.02 0.03 -0.02 -0.04 2.99 2.97 1pweA1 LEU 210 H 0.04 0.07 0.09 -0.55 8.37 8.02 1pweA1 LEU 210 HA 0.06 0.39 0.37 -0.75 4.35 4.42 1pweA1 LEU 210 HB2 0.05 -0.07 0.03 -0.04 1.64 1.62 1pweA1 LEU 210 HB3 0.05 -0.01 0.05 -0.04 1.64 1.69 1pweA1 LEU 210 HG 0.03 -0.01 0.03 -0.04 1.64 1.65 1pweA1 LEU 210 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.72 1pweA1 LEU 210 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 1pweA1 VAL 211 H 0.07 0.22 0.23 -0.55 8.24 8.21 1pweA1 VAL 211 HA 0.06 0.01 0.42 -0.75 4.13 3.88 1pweA1 VAL 211 HB 0.02 0.22 0.10 -0.04 2.12 2.42 1pweA1 VAL 211 HG13 0.09 0.04 -0.26 -0.04 0.97 0.80 1pweA1 VAL 211 HG23 0.10 0.02 0.07 -0.04 0.95 1.10 1pweA1 THR 212 H 0.07 0.20 0.17 -0.55 8.28 8.18 1pweA1 THR 212 HA 0.05 0.04 0.91 -0.75 4.39 4.63 1pweA1 THR 212 HB 0.04 0.05 0.12 -0.04 4.32 4.48 1pweA1 THR 212 HG23 0.04 0.06 -0.05 -0.04 1.22 1.23 1pweA1 LEU 213 H -0.02 0.10 0.12 -0.55 8.37 8.02 1pweA1 LEU 213 HA -0.67 0.21 0.49 -0.75 4.35 3.62 1pweA1 LEU 213 HB2 -0.10 -0.10 -0.08 -0.04 1.64 1.32 1pweA1 LEU 213 HB3 -0.26 0.03 0.01 -0.04 1.64 1.37 1pweA1 LEU 213 HG 0.04 -0.04 0.02 -0.04 1.64 1.63 1pweA1 LEU 213 HD13 0.08 -0.00 -0.09 -0.04 0.93 0.88 1pweA1 LEU 213 HD23 0.14 0.03 -0.15 -0.04 0.89 0.88 1pweA1 PRO 214 HA -0.14 0.09 0.40 -0.51 4.44 4.28 1pweA1 PRO 214 HB2 -0.18 -0.13 0.02 -0.04 2.28 1.95 1pweA1 PRO 214 HB3 -0.14 0.01 0.03 -0.04 2.02 1.88 1pweA1 PRO 214 HG2 -0.32 0.09 0.01 -0.04 2.03 1.77 1pweA1 PRO 214 HG3 -0.32 0.11 0.04 -0.04 2.03 1.82 1pweA1 PRO 214 HD2 -0.63 0.08 0.13 -0.04 3.68 3.22 1pweA1 PRO 214 HD3 -1.46 0.28 0.19 -0.04 3.65 2.61 1pweA1 LYS 215 H -0.02 0.20 0.14 -0.55 8.42 8.18 1pweA1 LYS 215 HA 0.06 0.08 0.34 -0.75 4.32 4.05 1pweA1 LYS 215 HB2 0.07 0.09 0.16 -0.04 1.87 2.15 1pweA1 LYS 215 HB3 0.04 -0.05 0.09 -0.04 1.79 1.83 1pweA1 LYS 215 HG2 0.22 -0.06 0.01 -0.04 1.46 1.59 1pweA1 LYS 215 HG3 0.22 0.07 0.08 -0.04 1.46 1.79 1pweA1 LYS 215 HD2 0.17 0.02 -0.01 -0.04 1.69 1.83 1pweA1 LYS 215 HD3 0.10 0.04 0.00 -0.04 1.68 1.78 1pweA1 LYS 215 HE2 0.05 -0.04 -0.19 -0.04 2.99 2.78 1pweA1 LYS 215 HE3 0.10 -0.02 -0.20 -0.04 2.99 2.82 1pweA1 ILE 216 H -0.04 0.09 -0.32 -0.55 8.25 7.43 1pweA1 ILE 216 HA -0.01 0.02 0.30 -0.75 4.18 3.74 1pweA1 ILE 216 HB -0.05 -0.03 -0.03 -0.04 1.89 1.73 1pweA1 ILE 216 HG12 0.02 -0.03 0.02 -0.04 1.49 1.45 1pweA1 ILE 216 HG13 -0.01 0.07 -0.14 -0.04 1.21 1.09 1pweA1 ILE 216 HG23 -0.10 -0.01 -0.20 -0.04 0.93 0.58 1pweA1 ILE 216 HD13 0.06 -0.03 0.08 -0.04 0.88 0.94 1pweA1 THR 217 H -0.12 0.67 -0.41 -0.55 8.28 7.87 1pweA1 THR 217 HA -0.10 0.09 0.75 -0.75 4.39 4.37 1pweA1 THR 217 HB -0.06 0.01 0.01 -0.04 4.32 4.23 1pweA1 THR 217 HG23 -0.11 0.08 -0.17 -0.04 1.22 0.98 1pweA1 SER 218 H -0.17 0.37 -0.05 -0.55 8.46 8.07 1pweA1 SER 218 HA -0.17 0.12 0.40 -0.75 4.49 4.08 1pweA1 SER 218 HB2 -0.56 0.03 0.08 -0.04 3.95 3.46 1pweA1 SER 218 HB3 -0.50 -0.01 0.01 -0.04 3.93 3.39 1pweA1 VAL 219 H -0.34 0.35 -0.30 -0.55 8.24 7.40 1pweA1 VAL 219 HA -0.41 0.10 0.44 -0.75 4.13 3.50 1pweA1 VAL 219 HB -0.12 0.00 0.01 -0.04 2.12 1.98 1pweA1 VAL 219 HG13 -0.08 0.15 0.01 -0.04 0.97 1.02 1pweA1 VAL 219 HG23 0.03 -0.01 -0.17 -0.04 0.95 0.76 1pweA1 ALA 220 H -0.11 0.25 -0.17 -0.55 8.40 7.83 1pweA1 ALA 220 HA -0.02 -0.02 0.35 -0.75 4.34 3.89 1pweA1 ALA 220 HB3 -0.07 0.03 -0.03 -0.04 1.41 1.30 1pweA1 LYS 221 H -0.10 0.55 -0.39 -0.55 8.42 7.93 1pweA1 LYS 221 HA -0.03 0.05 0.48 -0.75 4.32 4.07 1pweA1 LYS 221 HB2 -0.04 0.01 0.08 -0.04 1.87 1.89 1pweA1 LYS 221 HB3 -0.08 0.09 0.15 -0.04 1.79 1.91 1pweA1 LYS 221 HG2 -0.01 0.02 -0.21 -0.04 1.46 1.22 1pweA1 LYS 221 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1pweA1 LYS 221 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.62 1pweA1 LYS 221 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1pweA1 LYS 221 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 1pweA1 LYS 221 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1pweA1 ALA 222 H -0.12 0.50 -0.05 -0.55 8.40 8.18 1pweA1 ALA 222 HA -0.00 0.05 0.43 -0.75 4.34 4.06 1pweA1 ALA 222 HB3 -0.02 -0.01 0.13 -0.04 1.41 1.46 1pweA1 LEU 223 H -0.02 0.27 -0.40 -0.55 8.37 7.67 1pweA1 LEU 223 HA 0.02 0.17 0.79 -0.75 4.35 4.58 1pweA1 LEU 223 HB2 0.03 -0.05 0.03 -0.04 1.64 1.60 1pweA1 LEU 223 HB3 0.04 -0.05 0.04 -0.04 1.64 1.63 1pweA1 LEU 223 HG 0.01 0.12 -0.04 -0.04 1.64 1.69 1pweA1 LEU 223 HD13 0.06 -0.04 -0.06 -0.04 0.93 0.85 1pweA1 LEU 223 HD23 0.04 0.03 -0.13 -0.04 0.89 0.79 1pweA1 GLY 224 H -0.01 0.28 -0.14 -0.55 8.43 8.02 1pweA1 GLY 224 HA2 -0.00 0.03 0.38 -0.51 4.01 3.91 1pweA1 GLY 224 HA3 0.01 0.03 0.38 -0.51 4.01 3.92 1pweA1 VAL 225 H 0.01 0.12 -0.02 -0.55 8.24 7.80 1pweA1 VAL 225 HA 0.03 0.22 0.76 -0.75 4.13 4.38 1pweA1 VAL 225 HB 0.06 0.12 -0.08 -0.04 2.12 2.17 1pweA1 VAL 225 HG13 0.06 -0.04 -0.07 -0.04 0.97 0.87 1pweA1 VAL 225 HG23 0.08 -0.01 -0.08 -0.04 0.95 0.91 1pweA1 ASN 226 H 0.04 0.20 0.09 -0.55 8.53 8.32 1pweA1 ASN 226 HA 0.02 0.14 0.92 -0.75 4.76 5.09 1pweA1 ASN 226 HB2 0.05 0.01 0.23 -0.04 2.88 3.13 1pweA1 ASN 226 HB3 0.06 0.01 0.08 -0.04 2.79 2.90 1pweA1 ASN 226 HD21 0.02 0.06 -0.01 -0.04 7.03 7.06 1pweA1 ASN 226 HD22 0.03 -0.02 0.05 -0.04 7.74 7.77 1pweA1 THR 227 H -0.04 0.20 0.12 -0.55 8.28 8.01 1pweA1 THR 227 HA -0.08 0.31 0.95 -0.75 4.39 4.82 1pweA1 THR 227 HB -1.05 0.06 0.21 -0.04 4.32 3.51 1pweA1 THR 227 HG23 0.00 0.03 -0.23 -0.04 1.22 0.97 1pweA1 VAL 228 H -0.32 0.81 0.36 -0.55 8.24 8.55 1pweA1 VAL 228 HA -1.02 0.07 0.36 -0.75 4.13 2.79 1pweA1 VAL 228 HB -0.10 0.16 0.09 -0.04 2.12 2.23 1pweA1 VAL 228 HG13 -0.30 0.02 0.08 -0.04 0.97 0.73 1pweA1 VAL 228 HG23 -0.94 -0.05 -0.17 -0.04 0.95 -0.26 1pweA1 GLY 229 H -0.37 0.08 -0.27 -0.55 8.43 7.33 1pweA1 GLY 229 HA2 -0.17 0.05 0.34 -0.51 4.01 3.72 1pweA1 GLY 229 HA3 -0.15 0.14 0.28 -0.51 4.01 3.77 1pweA1 ALA 230 H -0.14 0.08 -0.17 -0.55 8.40 7.63 1pweA1 ALA 230 HA -0.05 0.09 0.46 -0.75 4.34 4.09 1pweA1 ALA 230 HB3 -0.02 0.12 0.21 -0.04 1.41 1.68 1pweA1 GLN 231 H -0.16 0.49 -0.10 -0.55 8.47 8.16 1pweA1 GLN 231 HA -0.02 0.08 0.37 -0.75 4.36 4.03 1pweA1 GLN 231 HB2 -0.06 0.02 0.03 -0.04 2.15 2.09 1pweA1 GLN 231 HB3 -0.68 0.06 0.10 -0.04 2.02 1.46 1pweA1 GLN 231 HG2 -0.36 -0.06 -0.06 -0.04 2.40 1.88 1pweA1 GLN 231 HG3 -0.19 -0.01 -0.21 -0.04 2.39 1.94 1pweA1 GLN 231 HE21 0.13 0.06 -0.03 -0.04 6.97 7.09 1pweA1 GLN 231 HE22 0.11 -0.01 -0.04 -0.04 7.69 7.71 1pweA1 THR 232 H -0.21 0.33 -0.48 -0.55 8.28 7.38 1pweA1 THR 232 HA -0.11 0.03 0.39 -0.75 4.39 3.95 1pweA1 THR 232 HB -0.13 0.16 0.08 -0.04 4.32 4.39 1pweA1 THR 232 HG23 -0.10 -0.03 -0.12 -0.04 1.22 0.94 1pweA1 LEU 233 H -0.05 0.42 -0.15 -0.55 8.37 8.04 1pweA1 LEU 233 HA 0.09 -0.01 0.40 -0.75 4.35 4.08 1pweA1 LEU 233 HB2 -0.01 -0.06 0.15 -0.04 1.64 1.67 1pweA1 LEU 233 HB3 0.01 0.16 0.20 -0.04 1.64 1.98 1pweA1 LEU 233 HG 0.11 0.05 -0.21 -0.04 1.64 1.55 1pweA1 LEU 233 HD13 0.18 -0.02 -0.02 -0.04 0.93 1.03 1pweA1 LEU 233 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 1pweA1 LYS 234 H 0.03 0.53 -0.13 -0.55 8.42 8.30 1pweA1 LYS 234 HA 0.09 0.06 0.38 -0.75 4.32 4.09 1pweA1 LYS 234 HB2 0.03 0.00 0.07 -0.04 1.87 1.93 1pweA1 LYS 234 HB3 0.03 0.06 0.15 -0.04 1.79 1.99 1pweA1 LYS 234 HG2 0.05 0.02 -0.23 -0.04 1.46 1.26 1pweA1 LYS 234 HG3 0.04 0.00 -0.02 -0.04 1.46 1.44 1pweA1 LYS 234 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 1pweA1 LYS 234 HD3 0.05 -0.04 -0.02 -0.04 1.68 1.63 1pweA1 LYS 234 HE2 0.03 0.02 -0.04 -0.04 2.99 2.95 1pweA1 LYS 234 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 1pweA1 LEU 235 H 0.05 0.54 -0.14 -0.55 8.37 8.28 1pweA1 LEU 235 HA 0.08 0.03 0.34 -0.75 4.35 4.04 1pweA1 LEU 235 HB2 0.01 0.10 0.14 -0.04 1.64 1.84 1pweA1 LEU 235 HB3 0.03 -0.02 -0.08 -0.04 1.64 1.53 1pweA1 LEU 235 HG 0.00 0.00 -0.04 -0.04 1.64 1.57 1pweA1 LEU 235 HD13 0.04 0.01 -0.06 -0.04 0.93 0.88 1pweA1 LEU 235 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.78 1pweA1 PHE 236 H 0.23 0.39 -0.50 -0.55 8.34 7.91 1pweA1 PHE 236 HA -0.05 0.00 0.41 -0.75 4.62 4.23 1pweA1 PHE 236 HB2 -0.04 -0.01 0.12 -0.04 3.15 3.18 1pweA1 PHE 236 HB3 -0.03 0.17 0.09 -0.04 3.06 3.25 1pweA1 PHE 236 HD2 -0.26 -0.00 -0.03 -0.04 7.28 6.94 1pweA1 PHE 236 HE2 -0.17 -0.05 -0.13 -0.04 7.38 6.98 1pweA1 PHE 236 HZ -0.13 -0.02 0.00 -0.04 7.32 7.14 1pweA1 TYR 237 H 0.27 0.41 -0.27 -0.55 8.29 8.14 1pweA1 TYR 237 HA -0.21 0.14 0.82 -0.75 4.56 4.56 1pweA1 TYR 237 HB2 -0.00 0.11 0.12 -0.04 3.06 3.25 1pweA1 TYR 237 HB3 -0.04 -0.04 0.05 -0.04 2.98 2.91 1pweA1 TYR 237 HD2 0.03 0.15 0.04 -0.04 7.15 7.34 1pweA1 TYR 237 HE2 0.09 0.08 0.07 -0.04 6.85 7.04 1pweA1 GLU 238 H 0.09 0.16 -0.14 -0.55 8.60 8.17 1pweA1 GLU 238 HA 0.04 0.14 0.69 -0.75 4.29 4.40 1pweA1 GLU 238 HB2 0.08 -0.03 0.04 -0.04 2.09 2.14 1pweA1 GLU 238 HB3 0.06 -0.03 0.10 -0.04 1.99 2.09 1pweA1 GLU 238 HG2 0.05 -0.00 -0.02 -0.04 2.34 2.32 1pweA1 GLU 238 HG3 0.08 0.03 -0.08 -0.04 2.34 2.33 1pweA1 HIS 239 H -0.01 0.27 -0.28 -0.55 8.41 7.85 1pweA1 HIS 239 HA -0.04 0.23 0.70 -0.75 4.63 4.76 1pweA1 HIS 239 HB2 -0.00 -0.05 -0.24 -0.04 3.26 2.93 1pweA1 HIS 239 HB3 -0.02 -0.05 -0.09 -0.04 3.20 3.00 1pweA1 HIS 239 HD2 0.01 -0.13 -0.37 -0.04 6.97 6.43 1pweA1 HIS 239 HE1 0.06 -0.04 -0.12 -0.04 7.75 7.60 1pweA1 PRO 240 HA -0.33 0.06 0.47 -0.51 4.44 4.14 1pweA1 PRO 240 HB2 -0.15 -0.04 0.09 -0.04 2.28 2.14 1pweA1 PRO 240 HB3 -0.22 0.03 0.08 -0.04 2.02 1.87 1pweA1 PRO 240 HG2 -0.61 0.00 -0.11 -0.04 2.03 1.27 1pweA1 PRO 240 HG3 -0.34 0.13 -0.13 -0.04 2.03 1.66 1pweA1 PRO 240 HD2 -1.58 0.16 0.16 -0.04 3.68 2.38 1pweA1 PRO 240 HD3 -0.39 0.12 0.10 -0.04 3.65 3.45 1pweA1 ILE 241 H -0.33 0.42 0.39 -0.55 8.25 8.18 1pweA1 ILE 241 HA 0.09 0.19 1.09 -0.75 4.18 4.79 1pweA1 ILE 241 HB 0.02 0.11 0.16 -0.04 1.89 2.14 1pweA1 ILE 241 HG12 0.19 -0.05 -0.13 -0.04 1.49 1.46 1pweA1 ILE 241 HG13 0.20 0.06 -0.54 -0.04 1.21 0.89 1pweA1 ILE 241 HG23 0.25 -0.06 -0.20 -0.04 0.93 0.87 1pweA1 ILE 241 HD13 0.14 -0.03 -0.18 -0.04 0.88 0.76 1pweA1 PHE 242 H 0.29 0.68 0.33 -0.55 8.34 9.09 1pweA1 PHE 242 HA 0.06 0.20 0.94 -0.75 4.62 5.06 1pweA1 PHE 242 HB2 0.01 -0.09 0.17 -0.04 3.15 3.19 1pweA1 PHE 242 HB3 0.01 -0.01 -0.04 -0.04 3.06 2.98 1pweA1 PHE 242 HD2 -0.01 -0.01 -0.13 -0.04 7.28 7.09 1pweA1 PHE 242 HE2 -0.04 0.01 -0.08 -0.04 7.38 7.23 1pweA1 PHE 242 HZ -0.05 0.16 -0.11 -0.04 7.32 7.29 1pweA1 SER 243 H 0.26 0.26 0.07 -0.55 8.46 8.51 1pweA1 SER 243 HA 0.06 0.15 0.77 -0.75 4.49 4.72 1pweA1 SER 243 HB2 -0.13 0.00 0.08 -0.04 3.95 3.87 1pweA1 SER 243 HB3 -0.01 0.17 0.19 -0.04 3.93 4.23 1pweA1 GLU 244 H 0.03 0.52 0.19 -0.55 8.60 8.79 1pweA1 GLU 244 HA 0.03 0.15 0.90 -0.75 4.29 4.61 1pweA1 GLU 244 HB2 0.03 0.03 -0.11 -0.04 2.09 1.99 1pweA1 GLU 244 HB3 -0.03 -0.07 -0.13 -0.04 1.99 1.72 1pweA1 GLU 244 HG2 -0.02 -0.02 -0.08 -0.04 2.34 2.19 1pweA1 GLU 244 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 1pweA1 VAL 245 H -0.03 0.19 0.15 -0.55 8.24 7.99 1pweA1 VAL 245 HA -0.17 0.22 0.93 -0.75 4.13 4.35 1pweA1 VAL 245 HB -0.04 -0.00 -0.10 -0.04 2.12 1.94 1pweA1 VAL 245 HG13 0.06 0.00 -0.06 -0.04 0.97 0.94 1pweA1 VAL 245 HG23 -0.37 -0.02 -0.24 -0.04 0.95 0.28 1pweA1 ILE 246 H -0.42 0.55 0.50 -0.55 8.25 8.33 1pweA1 ILE 246 HA -0.38 0.20 0.78 -0.75 4.18 4.02 1pweA1 ILE 246 HB -0.15 0.06 -0.20 -0.04 1.89 1.55 1pweA1 ILE 246 HG12 -0.06 -0.00 -0.10 -0.04 1.49 1.29 1pweA1 ILE 246 HG13 -0.09 -0.20 0.11 -0.04 1.21 0.99 1pweA1 ILE 246 HG23 -0.12 0.02 -0.26 -0.04 0.93 0.53 1pweA1 ILE 246 HD13 -0.07 0.06 0.01 -0.04 0.88 0.84 1pweA1 SER 247 H -0.12 0.19 0.18 -0.55 8.46 8.16 1pweA1 SER 247 HA 0.03 0.14 0.83 -0.75 4.49 4.73 1pweA1 SER 247 HB2 0.23 0.06 0.18 -0.04 3.95 4.38 1pweA1 SER 247 HB3 0.33 0.16 0.15 -0.04 3.93 4.52 1pweA1 ASP 248 H 0.08 0.28 0.22 -0.55 8.40 8.44 1pweA1 ASP 248 HA 0.00 0.04 0.38 -0.75 4.63 4.30 1pweA1 ASP 248 HB2 0.04 0.03 0.14 -0.04 2.71 2.88 1pweA1 ASP 248 HB3 0.02 0.05 0.03 -0.04 2.70 2.76 1pweA1 GLN 249 H 0.04 0.08 -0.21 -0.55 8.47 7.84 1pweA1 GLN 249 HA 0.01 0.15 0.41 -0.75 4.36 4.18 1pweA1 GLN 249 HB2 0.04 -0.08 0.09 -0.04 2.15 2.15 1pweA1 GLN 249 HB3 0.02 0.11 -0.03 -0.04 2.02 2.07 1pweA1 GLN 249 HG2 0.02 0.11 0.03 -0.04 2.40 2.53 1pweA1 GLN 249 HG3 0.02 0.06 0.04 -0.04 2.39 2.46 1pweA1 GLN 249 HE21 0.03 0.02 0.04 -0.04 6.97 7.02 1pweA1 GLN 249 HE22 0.02 0.10 0.04 -0.04 7.69 7.80 1pweA1 GLU 250 H 0.02 0.05 -0.14 -0.55 8.60 7.97 1pweA1 GLU 250 HA 0.00 0.11 0.37 -0.75 4.29 4.02 1pweA1 GLU 250 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.13 1pweA1 GLU 250 HB3 0.00 0.07 0.01 -0.04 1.99 2.03 1pweA1 GLU 250 HG2 0.02 0.12 0.04 -0.04 2.34 2.47 1pweA1 GLU 250 HG3 0.03 -0.11 0.07 -0.04 2.34 2.29 1pweA1 ALA 251 H -0.02 0.46 -0.34 -0.55 8.40 7.96 1pweA1 ALA 251 HA -0.01 0.08 0.14 -0.75 4.34 3.79 1pweA1 ALA 251 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.38 1pweA1 VAL 252 H -0.00 0.65 -0.05 -0.55 8.24 8.29 1pweA1 VAL 252 HA -0.00 -0.04 0.42 -0.75 4.13 3.75 1pweA1 VAL 252 HB -0.00 0.12 0.13 -0.04 2.12 2.33 1pweA1 VAL 252 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 1pweA1 VAL 252 HG23 0.00 0.08 0.06 -0.04 0.95 1.06 1pweA1 THR 253 H -0.02 0.64 -0.20 -0.55 8.28 8.16 1pweA1 THR 253 HA -0.04 0.03 0.40 -0.75 4.39 4.01 1pweA1 THR 253 HB -0.04 0.07 0.07 -0.04 4.32 4.38 1pweA1 THR 253 HG23 -0.08 -0.01 -0.04 -0.04 1.22 1.05 1pweA1 ALA 254 H -0.02 0.49 -0.33 -0.55 8.40 7.98 1pweA1 ALA 254 HA -0.21 -0.00 0.33 -0.75 4.34 3.70 1pweA1 ALA 254 HB3 0.09 0.03 0.08 -0.04 1.41 1.57 1pweA1 ILE 255 H -0.00 0.40 -0.26 -0.55 8.25 7.84 1pweA1 ILE 255 HA 0.09 -0.06 0.32 -0.75 4.18 3.78 1pweA1 ILE 255 HB 0.01 0.30 0.20 -0.04 1.89 2.36 1pweA1 ILE 255 HG12 0.03 -0.02 -0.18 -0.04 1.49 1.28 1pweA1 ILE 255 HG13 0.01 0.06 -0.04 -0.04 1.21 1.20 1pweA1 ILE 255 HG23 0.04 -0.03 -0.14 -0.04 0.93 0.75 1pweA1 ILE 255 HD13 0.02 -0.06 -0.21 -0.04 0.88 0.59 1pweA1 GLU 256 H -0.02 0.45 -0.13 -0.55 8.60 8.35 1pweA1 GLU 256 HA -0.01 -0.01 0.38 -0.75 4.29 3.91 1pweA1 GLU 256 HB2 -0.06 0.11 0.19 -0.04 2.09 2.28 1pweA1 GLU 256 HB3 -0.04 -0.02 0.01 -0.04 1.99 1.91 1pweA1 GLU 256 HG2 -0.01 -0.07 0.02 -0.04 2.34 2.24 1pweA1 GLU 256 HG3 -0.02 0.16 0.08 -0.04 2.34 2.52 1pweA1 LYS 257 H -0.18 0.69 -0.01 -0.55 8.42 8.37 1pweA1 LYS 257 HA -0.14 0.01 0.36 -0.75 4.32 3.79 1pweA1 LYS 257 HB2 -0.96 0.06 0.14 -0.04 1.87 1.07 1pweA1 LYS 257 HB3 -1.00 -0.06 -0.02 -0.04 1.79 0.68 1pweA1 LYS 257 HG2 -0.23 -0.02 0.03 -0.04 1.46 1.20 1pweA1 LYS 257 HG3 -0.27 0.07 0.04 -0.04 1.46 1.26 1pweA1 LYS 257 HD2 -0.68 -0.05 -0.09 -0.04 1.69 0.83 1pweA1 LYS 257 HD3 -0.43 -0.00 -0.01 -0.04 1.68 1.20 1pweA1 LYS 257 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.88 1pweA1 LYS 257 HE3 -0.12 -0.03 -0.04 -0.04 2.99 2.76 1pweA1 PHE 258 H 0.10 0.77 -0.19 -0.55 8.34 8.46 1pweA1 PHE 258 HA 0.18 -0.03 0.51 -0.75 4.62 4.52 1pweA1 PHE 258 HB2 0.21 0.06 0.08 -0.04 3.15 3.47 1pweA1 PHE 258 HB3 0.06 0.10 0.11 -0.04 3.06 3.30 1pweA1 PHE 258 HD2 0.13 0.08 -0.07 -0.04 7.28 7.38 1pweA1 PHE 258 HE2 0.04 -0.02 -0.09 -0.04 7.38 7.27 1pweA1 PHE 258 HZ 0.03 -0.01 -0.07 -0.04 7.32 7.24 1pweA1 VAL 259 H 0.10 0.67 0.04 -0.55 8.24 8.50 1pweA1 VAL 259 HA -0.07 -0.09 0.37 -0.75 4.13 3.59 1pweA1 VAL 259 HB 0.05 0.02 0.06 -0.04 2.12 2.21 1pweA1 VAL 259 HG13 0.00 0.07 0.00 -0.04 0.97 1.00 1pweA1 VAL 259 HG23 -0.00 -0.04 -0.25 -0.04 0.95 0.61 1pweA1 ASP 260 H -0.02 0.40 -0.39 -0.55 8.40 7.83 1pweA1 ASP 260 HA -0.04 0.08 0.53 -0.75 4.63 4.45 1pweA1 ASP 260 HB2 -0.03 0.10 0.13 -0.04 2.71 2.86 1pweA1 ASP 260 HB3 -0.02 -0.02 -0.03 -0.04 2.70 2.59 1pweA1 ASP 261 H -0.03 0.47 0.03 -0.55 8.40 8.33 1pweA1 ASP 261 HA -0.02 0.09 0.57 -0.75 4.63 4.52 1pweA1 ASP 261 HB2 0.07 0.00 0.20 -0.04 2.71 2.93 1pweA1 ASP 261 HB3 0.04 -0.16 0.02 -0.04 2.70 2.56 1pweA1 GLU 262 H -0.35 0.71 0.11 -0.55 8.60 8.53 1pweA1 GLU 262 HA -0.17 0.23 0.96 -0.75 4.29 4.56 1pweA1 GLU 262 HB2 -0.92 -0.04 0.06 -0.04 2.09 1.14 1pweA1 GLU 262 HB3 -0.70 -0.03 -0.01 -0.04 1.99 1.21 1pweA1 GLU 262 HG2 -0.11 -0.07 -0.01 -0.04 2.34 2.11 1pweA1 GLU 262 HG3 -0.12 0.07 0.08 -0.04 2.34 2.33 1pweA1 LYS 263 H -0.17 0.22 -0.33 -0.55 8.42 7.59 1pweA1 LYS 263 HA -0.08 0.39 0.39 -0.75 4.32 4.27 1pweA1 LYS 263 HB2 -0.07 0.13 -0.32 -0.04 1.87 1.56 1pweA1 LYS 263 HB3 -0.05 -0.07 0.25 -0.04 1.79 1.87 1pweA1 LYS 263 HG2 -0.04 -0.05 -0.03 -0.04 1.46 1.30 1pweA1 LYS 263 HG3 -0.04 -0.01 0.04 -0.04 1.46 1.41 1pweA1 LYS 263 HD2 -0.07 0.12 -0.22 -0.04 1.69 1.48 1pweA1 LYS 263 HD3 -0.06 -0.04 -0.34 -0.04 1.68 1.19 1pweA1 LYS 263 HE2 -0.03 -0.09 -0.03 -0.04 2.99 2.81 1pweA1 LYS 263 HE3 -0.03 -0.05 0.02 -0.04 2.99 2.89 1pweA1 ILE 264 H -0.23 0.14 -0.26 -0.55 8.25 7.35 1pweA1 ILE 264 HA 0.01 0.24 0.92 -0.75 4.18 4.60 1pweA1 ILE 264 HB 0.12 -0.11 -0.12 -0.04 1.89 1.75 1pweA1 ILE 264 HG12 -0.12 0.20 -0.39 -0.04 1.49 1.14 1pweA1 ILE 264 HG13 0.06 -0.10 -0.13 -0.04 1.21 0.99 1pweA1 ILE 264 HG23 0.14 -0.01 -0.25 -0.04 0.93 0.77 1pweA1 ILE 264 HD13 0.00 0.08 -0.10 -0.04 0.88 0.83 1pweA1 LEU 265 H 0.05 0.25 0.04 -0.55 8.37 8.15 1pweA1 LEU 265 HA 0.09 0.12 0.77 -0.75 4.35 4.58 1pweA1 LEU 265 HB2 0.03 0.02 -0.03 -0.04 1.64 1.62 1pweA1 LEU 265 HB3 0.03 0.04 0.09 -0.04 1.64 1.76 1pweA1 LEU 265 HG 0.04 0.04 -0.40 -0.04 1.64 1.28 1pweA1 LEU 265 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.84 1pweA1 LEU 265 HD23 0.02 -0.02 -0.24 -0.04 0.89 0.62 1pweA1 VAL 266 H 0.12 0.17 0.06 -0.55 8.24 8.04 1pweA1 VAL 266 HA 0.06 0.33 0.82 -0.75 4.13 4.58 1pweA1 VAL 266 HB 0.03 -0.04 0.13 -0.04 2.12 2.19 1pweA1 VAL 266 HG13 0.15 0.03 -0.27 -0.04 0.97 0.84 1pweA1 VAL 266 HG23 0.02 0.03 -0.25 -0.04 0.95 0.70 1pweA1 GLU 267 H 0.03 0.49 0.21 -0.55 8.60 8.78 1pweA1 GLU 267 HA 0.02 0.23 0.46 -0.75 4.29 4.24 1pweA1 GLU 267 HB2 0.02 -0.16 0.12 -0.04 2.09 2.04 1pweA1 GLU 267 HB3 0.02 -0.01 0.13 -0.04 1.99 2.08 1pweA1 GLU 267 HG2 0.02 0.21 -0.37 -0.04 2.34 2.16 1pweA1 GLU 267 HG3 0.03 0.11 0.08 -0.04 2.34 2.51 1pweA1 PRO 268 HA 0.00 0.15 0.31 -0.51 4.44 4.39 1pweA1 PRO 268 HB2 0.01 -0.04 0.08 -0.04 2.28 2.28 1pweA1 PRO 268 HB3 0.00 0.08 0.05 -0.04 2.02 2.11 1pweA1 PRO 268 HG2 0.01 0.09 0.09 -0.04 2.03 2.17 1pweA1 PRO 268 HG3 0.01 0.12 0.08 -0.04 2.03 2.19 1pweA1 PRO 268 HD2 0.01 0.08 0.22 -0.04 3.68 3.96 1pweA1 PRO 268 HD3 0.02 0.24 0.22 -0.04 3.65 4.09 1pweA1 ALA 269 H 0.01 0.14 -0.20 -0.55 8.40 7.80 1pweA1 ALA 269 HA -0.01 0.08 0.35 -0.75 4.34 4.01 1pweA1 ALA 269 HB3 0.01 0.00 0.04 -0.04 1.41 1.43 1pweA1 CYS 270 H -0.00 0.19 -0.22 -0.55 8.50 7.92 1pweA1 CYS 270 HA -0.05 -0.03 0.44 -0.75 4.58 4.18 1pweA1 CYS 270 HB2 -0.00 0.02 0.14 -0.04 2.97 3.08 1pweA1 CYS 270 HB3 -0.03 0.24 0.04 -0.04 2.97 3.18 1pweA1 GLY 271 H -0.02 0.35 -0.45 -0.55 8.43 7.76 1pweA1 GLY 271 HA2 -0.03 -0.00 0.27 -0.51 4.01 3.73 1pweA1 GLY 271 HA3 -0.01 0.17 0.25 -0.51 4.01 3.91 1pweA1 ALA 272 H -0.03 0.42 -0.25 -0.55 8.40 7.99 1pweA1 ALA 272 HA -0.05 -0.01 0.22 -0.75 4.34 3.75 1pweA1 ALA 272 HB3 -0.05 0.02 -0.04 -0.04 1.41 1.30 1pweA1 ALA 273 H -0.06 0.24 -0.25 -0.55 8.40 7.78 1pweA1 ALA 273 HA -0.07 0.05 0.24 -0.75 4.34 3.81 1pweA1 ALA 273 HB3 -0.09 0.01 0.01 -0.04 1.41 1.29 1pweA1 LEU 274 H -0.11 0.51 -0.10 -0.55 8.37 8.13 1pweA1 LEU 274 HA -0.16 0.00 0.34 -0.75 4.35 3.78 1pweA1 LEU 274 HB2 -0.02 0.10 0.07 -0.04 1.64 1.76 1pweA1 LEU 274 HB3 0.07 -0.03 0.01 -0.04 1.64 1.65 1pweA1 LEU 274 HG -0.33 0.00 -0.03 -0.04 1.64 1.25 1pweA1 LEU 274 HD13 -0.61 -0.01 -0.16 -0.04 0.93 0.10 1pweA1 LEU 274 HD23 -0.62 -0.01 -0.06 -0.04 0.89 0.17 1pweA1 ALA 275 H -0.01 0.66 -0.35 -0.55 8.40 8.16 1pweA1 ALA 275 HA 0.12 -0.04 0.32 -0.75 4.34 3.98 1pweA1 ALA 275 HB3 -0.01 0.06 -0.07 -0.04 1.41 1.35 1pweA1 ALA 276 H -0.05 0.61 -0.49 -0.55 8.40 7.92 1pweA1 ALA 276 HA -0.05 -0.01 0.28 -0.75 4.34 3.81 1pweA1 ALA 276 HB3 -0.07 0.00 0.07 -0.04 1.41 1.36 1pweA1 VAL 277 H -0.12 0.44 -0.24 -0.55 8.24 7.76 1pweA1 VAL 277 HA -0.09 0.11 0.96 -0.75 4.13 4.36 1pweA1 VAL 277 HB -0.14 0.05 0.04 -0.04 2.12 2.02 1pweA1 VAL 277 HG13 -0.19 0.02 0.00 -0.04 0.97 0.76 1pweA1 VAL 277 HG23 -0.34 -0.00 -0.14 -0.04 0.95 0.43 1pweA1 TYR 278 H -0.14 0.45 0.13 -0.55 8.29 8.19 1pweA1 TYR 278 HA 0.00 0.08 0.32 -0.75 4.56 4.20 1pweA1 TYR 278 HB2 -0.01 -0.04 0.01 -0.04 3.06 2.97 1pweA1 TYR 278 HB3 0.00 0.01 -0.05 -0.04 2.98 2.90 1pweA1 TYR 278 HD2 0.01 -0.00 -0.07 -0.04 7.15 7.04 1pweA1 TYR 278 HE2 0.12 0.01 -0.06 -0.04 6.85 6.87 1pweA1 SER 279 H 0.05 0.68 -0.30 -0.55 8.46 8.34 1pweA1 SER 279 HA 0.05 0.20 0.83 -0.75 4.49 4.81 1pweA1 SER 279 HB2 0.01 0.14 0.03 -0.04 3.95 4.09 1pweA1 SER 279 HB3 0.01 -0.04 0.15 -0.04 3.93 4.02 1pweA1 GLY 280 H 0.01 0.57 -0.49 -0.55 8.43 7.97 1pweA1 GLY 280 HA2 -0.03 0.06 0.31 -0.51 4.01 3.84 1pweA1 GLY 280 HA3 -0.01 0.05 0.30 -0.51 4.01 3.84 1pweA1 VAL 281 H -0.04 0.36 -0.16 -0.55 8.24 7.85 1pweA1 VAL 281 HA -0.04 0.10 0.52 -0.75 4.13 3.96 1pweA1 VAL 281 HB -0.06 0.02 0.19 -0.04 2.12 2.24 1pweA1 VAL 281 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.73 1pweA1 VAL 281 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 1pweA1 VAL 282 H -0.08 0.40 0.08 -0.55 8.24 8.09 1pweA1 VAL 282 HA -0.13 0.03 0.29 -0.75 4.13 3.56 1pweA1 VAL 282 HB -0.11 0.09 -0.10 -0.04 2.12 1.96 1pweA1 VAL 282 HG13 -0.10 -0.01 -0.08 -0.04 0.97 0.74 1pweA1 VAL 282 HG23 -0.08 0.03 0.03 -0.04 0.95 0.88 1pweA1 CYS 283 H -0.06 0.08 -0.30 -0.55 8.50 7.67 1pweA1 CYS 283 HA -0.06 0.12 0.37 -0.75 4.58 4.25 1pweA1 CYS 283 HB2 -0.04 0.05 0.07 -0.04 2.97 3.00 1pweA1 CYS 283 HB3 -0.04 0.03 -0.00 -0.04 2.97 2.91 1pweA1 ARG 284 H -0.05 0.47 -0.15 -0.55 8.46 8.18 1pweA1 ARG 284 HA -0.03 -0.00 0.41 -0.75 4.34 3.96 1pweA1 ARG 284 HB2 -0.02 0.23 0.24 -0.04 1.90 2.31 1pweA1 ARG 284 HB3 -0.03 0.03 0.13 -0.04 1.80 1.89 1pweA1 ARG 284 HG2 -0.01 -0.03 0.09 -0.04 1.67 1.68 1pweA1 ARG 284 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.65 1pweA1 ARG 284 HD2 -0.01 0.00 -0.16 -0.04 3.22 3.01 1pweA1 ARG 284 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 1pweA1 LEU 285 H -0.09 0.54 -0.27 -0.55 8.37 8.00 1pweA1 LEU 285 HA -0.09 -0.06 0.37 -0.75 4.35 3.82 1pweA1 LEU 285 HB2 -0.21 0.17 0.10 -0.04 1.64 1.66 1pweA1 LEU 285 HB3 -0.35 -0.09 -0.05 -0.04 1.64 1.11 1pweA1 LEU 285 HG -0.12 0.07 -0.04 -0.04 1.64 1.51 1pweA1 LEU 285 HD13 -0.39 -0.03 -0.12 -0.04 0.93 0.34 1pweA1 LEU 285 HD23 -0.11 -0.02 -0.05 -0.04 0.89 0.66 1pweA1 GLN 286 H -0.09 0.36 -0.19 -0.55 8.47 8.00 1pweA1 GLN 286 HA -0.08 0.35 0.49 -0.75 4.36 4.36 1pweA1 GLN 286 HB2 -0.07 -0.02 0.17 -0.04 2.15 2.19 1pweA1 GLN 286 HB3 -0.06 -0.06 -0.07 -0.04 2.02 1.79 1pweA1 GLN 286 HG2 -0.09 0.13 -0.20 -0.04 2.40 2.19 1pweA1 GLN 286 HG3 -0.11 0.04 -0.08 -0.04 2.39 2.20 1pweA1 GLN 286 HE21 -0.07 -0.18 0.04 -0.04 6.97 6.71 1pweA1 GLN 286 HE22 -0.08 0.47 -0.01 -0.04 7.69 8.04 1pweA1 ALA 287 H -0.05 0.71 0.00 -0.55 8.40 8.52 1pweA1 ALA 287 HA -0.03 -0.07 0.42 -0.75 4.34 3.91 1pweA1 ALA 287 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 1pweA1 GLU 288 H -0.03 0.33 -0.35 -0.55 8.60 8.00 1pweA1 GLU 288 HA -0.01 -0.02 0.47 -0.75 4.29 3.98 1pweA1 GLU 288 HB2 -0.01 0.09 0.03 -0.04 2.09 2.15 1pweA1 GLU 288 HB3 0.01 -0.21 0.15 -0.04 1.99 1.90 1pweA1 GLU 288 HG2 -0.00 -0.08 0.00 -0.04 2.34 2.22 1pweA1 GLU 288 HG3 -0.01 0.26 0.09 -0.04 2.34 2.63 1pweA1 ALA 289 H 0.01 -0.07 0.10 -0.55 8.40 7.89 1pweA1 ALA 289 HA -0.01 0.17 0.48 -0.75 4.34 4.23 1pweA1 ALA 289 HB3 0.01 -0.06 0.11 -0.04 1.41 1.43 1pweA1 ARG 290 H 0.06 -0.06 0.05 -0.55 8.46 7.95 1pweA1 ARG 290 HA 0.20 -0.06 0.35 -0.75 4.34 4.08 1pweA1 ARG 290 HB2 -0.24 0.01 0.00 -0.04 1.90 1.64 1pweA1 ARG 290 HB3 0.20 -0.08 0.02 -0.04 1.80 1.90 1pweA1 ARG 290 HG2 -0.01 0.15 -0.22 -0.04 1.67 1.55 1pweA1 ARG 290 HG3 0.01 -0.06 0.00 -0.04 1.67 1.58 1pweA1 ARG 290 HD2 0.10 -0.05 0.16 -0.04 3.22 3.38 1pweA1 ARG 290 HD3 0.06 -0.05 0.07 -0.04 3.22 3.26 1pweA1 LEU 291 H -0.15 0.32 -0.13 -0.55 8.37 7.86 1pweA1 LEU 291 HA -0.09 0.05 0.89 -0.75 4.35 4.46 1pweA1 LEU 291 HB2 -0.18 0.02 -0.15 -0.04 1.64 1.30 1pweA1 LEU 291 HB3 -0.14 0.03 -0.06 -0.04 1.64 1.43 1pweA1 LEU 291 HG -0.57 -0.10 -0.17 -0.04 1.64 0.76 1pweA1 LEU 291 HD13 -0.24 -0.02 -0.10 -0.04 0.93 0.54 1pweA1 LEU 291 HD23 -0.20 0.03 -0.09 -0.04 0.89 0.58 1pweA1 GLN 292 H -0.05 0.02 0.13 -0.55 8.47 8.03 1pweA1 GLN 292 HA -0.04 0.18 0.44 -0.75 4.36 4.19 1pweA1 GLN 292 HB2 -0.03 0.02 0.00 -0.04 2.15 2.10 1pweA1 GLN 292 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.01 1pweA1 GLN 292 HG2 -0.05 -0.03 0.11 -0.04 2.40 2.39 1pweA1 GLN 292 HG3 -0.05 -0.01 -0.16 -0.04 2.39 2.13 1pweA1 GLN 292 HE21 -0.04 -0.03 0.01 -0.04 6.97 6.87 1pweA1 GLN 292 HE22 -0.04 0.02 0.05 -0.04 7.69 7.68 1pweA1 THR 293 H -0.04 0.27 0.14 -0.55 8.28 8.10 1pweA1 THR 293 HA -0.05 -0.03 0.63 -0.75 4.39 4.18 1pweA1 THR 293 HB -0.03 -0.01 0.10 -0.04 4.32 4.34 1pweA1 THR 293 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.10 1pweA1 PRO 294 HA -0.05 0.05 0.38 -0.51 4.44 4.32 1pweA1 PRO 294 HB2 -0.05 0.10 -0.07 -0.04 2.28 2.22 1pweA1 PRO 294 HB3 -0.04 0.01 0.09 -0.04 2.02 2.05 1pweA1 PRO 294 HG2 -0.04 0.00 0.00 -0.04 2.03 1.95 1pweA1 PRO 294 HG3 -0.03 0.00 0.05 -0.04 2.03 2.01 1pweA1 PRO 294 HD2 -0.03 0.10 0.32 -0.04 3.68 4.03 1pweA1 PRO 294 HD3 -0.03 0.06 0.22 -0.04 3.65 3.86 1pweA1 LEU 295 H -0.07 0.15 0.13 -0.55 8.37 8.03 1pweA1 LEU 295 HA -0.08 0.13 0.64 -0.75 4.35 4.29 1pweA1 LEU 295 HB2 -0.09 0.24 0.05 -0.04 1.64 1.80 1pweA1 LEU 295 HB3 -0.10 -0.07 0.01 -0.04 1.64 1.44 1pweA1 LEU 295 HG -0.11 -0.21 -0.27 -0.04 1.64 1.02 1pweA1 LEU 295 HD13 -0.09 0.07 -0.01 -0.04 0.93 0.86 1pweA1 LEU 295 HD23 -0.11 -0.00 -0.17 -0.04 0.89 0.57 1pweA1 ALA 296 H -0.09 0.18 0.08 -0.55 8.40 8.03 1pweA1 ALA 296 HA -0.08 0.06 0.28 -0.75 4.34 3.85 1pweA1 ALA 296 HB3 -0.11 -0.01 0.11 -0.04 1.41 1.36 1pweA1 SER 297 H -0.15 -0.05 0.08 -0.55 8.46 7.80 1pweA1 SER 297 HA -0.26 0.21 0.67 -0.75 4.49 4.35 1pweA1 SER 297 HB2 -0.21 0.10 -0.20 -0.04 3.95 3.61 1pweA1 SER 297 HB3 -0.19 -0.02 0.03 -0.04 3.93 3.71 1pweA1 LEU 298 H -0.24 0.44 0.16 -0.55 8.37 8.19 1pweA1 LEU 298 HA -0.13 0.17 1.00 -0.75 4.35 4.63 1pweA1 LEU 298 HB2 -0.09 0.00 -0.07 -0.04 1.64 1.43 1pweA1 LEU 298 HB3 -0.12 -0.02 -0.06 -0.04 1.64 1.40 1pweA1 LEU 298 HG -0.15 0.18 0.01 -0.04 1.64 1.63 1pweA1 LEU 298 HD13 -0.10 -0.05 -0.32 -0.04 0.93 0.42 1pweA1 LEU 298 HD23 -0.11 0.00 -0.14 -0.04 0.89 0.60 1pweA1 VAL 299 H -0.04 0.59 0.42 -0.55 8.24 8.66 1pweA1 VAL 299 HA 0.06 0.21 1.11 -0.75 4.13 4.76 1pweA1 VAL 299 HB 0.06 0.01 0.18 -0.04 2.12 2.33 1pweA1 VAL 299 HG13 0.09 -0.03 -0.26 -0.04 0.97 0.73 1pweA1 VAL 299 HG23 0.18 0.02 -0.11 -0.04 0.95 1.00 1pweA1 VAL 300 H 0.03 0.79 0.38 -0.55 8.24 8.89 1pweA1 VAL 300 HA -0.04 0.23 1.06 -0.75 4.13 4.62 1pweA1 VAL 300 HB -0.04 -0.01 0.12 -0.04 2.12 2.15 1pweA1 VAL 300 HG13 -0.11 -0.02 -0.27 -0.04 0.97 0.52 1pweA1 VAL 300 HG23 -0.08 0.01 -0.14 -0.04 0.95 0.70 1pweA1 ILE 301 H -0.05 0.78 0.32 -0.55 8.25 8.75 1pweA1 ILE 301 HA -0.02 0.11 0.72 -0.75 4.18 4.24 1pweA1 ILE 301 HB -0.10 -0.08 0.29 -0.04 1.89 1.96 1pweA1 ILE 301 HG12 -0.02 0.04 -0.06 -0.04 1.49 1.41 1pweA1 ILE 301 HG13 -0.03 0.13 -0.07 -0.04 1.21 1.21 1pweA1 ILE 301 HG23 -0.13 -0.04 -0.14 -0.04 0.93 0.58 1pweA1 ILE 301 HD13 -0.09 -0.01 -0.09 -0.04 0.88 0.66 1pweA1 VAL 302 H -0.00 0.47 0.26 -0.55 8.24 8.42 1pweA1 VAL 302 HA -0.10 0.04 0.56 -0.75 4.13 3.88 1pweA1 VAL 302 HB 0.06 -0.02 0.19 -0.04 2.12 2.31 1pweA1 VAL 302 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1pweA1 VAL 302 HG23 0.01 0.04 -0.05 -0.04 0.95 0.91 1pweA1 CYS 303 H -0.05 0.34 0.20 -0.55 8.50 8.45 1pweA1 CYS 303 HA 0.07 0.06 0.30 -0.75 4.58 4.27 1pweA1 CYS 303 HB2 0.28 -0.16 0.05 -0.04 2.97 3.10 1pweA1 CYS 303 HB3 -0.14 0.07 0.10 -0.04 2.97 2.95 1pweA1 GLY 304 H 0.02 0.04 -0.29 -0.55 8.43 7.65 1pweA1 GLY 304 HA2 0.06 0.09 0.27 -0.51 4.01 3.91 1pweA1 GLY 304 HA3 0.05 0.30 0.74 -0.51 4.01 4.59 1pweA1 GLY 305 H 0.03 0.79 0.34 -0.55 8.43 9.04 1pweA1 GLY 305 HA2 0.02 -0.18 0.36 -0.51 4.01 3.70 1pweA1 GLY 305 HA3 0.03 -0.00 0.84 -0.51 4.01 4.36 1pweA1 SER 306 H 0.00 -0.08 0.13 -0.55 8.46 7.97 1pweA1 SER 306 HA 0.01 0.35 0.89 -0.75 4.49 4.99 1pweA1 SER 306 HB2 -0.00 0.08 0.10 -0.04 3.95 4.08 1pweA1 SER 306 HB3 -0.01 0.18 0.10 -0.04 3.93 4.16 1pweA1 ASN 307 H 0.01 -0.14 0.02 -0.55 8.53 7.87 1pweA1 ASN 307 HA 0.01 0.21 0.57 -0.75 4.76 4.80 1pweA1 ASN 307 HB2 0.01 -0.01 0.11 -0.04 2.88 2.95 1pweA1 ASN 307 HB3 0.02 -0.11 0.22 -0.04 2.79 2.88 1pweA1 ASN 307 HD21 0.01 0.04 0.01 -0.04 7.03 7.06 1pweA1 ASN 307 HD22 0.02 -0.09 0.07 -0.04 7.74 7.70 1pweA1 ILE 308 H 0.01 0.76 0.12 -0.55 8.25 8.59 1pweA1 ILE 308 HA 0.01 -0.01 0.44 -0.75 4.18 3.87 1pweA1 ILE 308 HB 0.02 -0.04 -0.38 -0.04 1.89 1.45 1pweA1 ILE 308 HG12 0.03 0.24 -0.23 -0.04 1.49 1.49 1pweA1 ILE 308 HG13 0.02 0.00 -0.25 -0.04 1.21 0.94 1pweA1 ILE 308 HG23 0.02 0.01 -0.55 -0.04 0.93 0.37 1pweA1 ILE 308 HD13 0.02 -0.06 0.02 -0.04 0.88 0.82 1pweA1 SER 309 H 0.01 0.23 0.14 -0.55 8.46 8.30 1pweA1 SER 309 HA 0.01 0.25 0.48 -0.75 4.49 4.48 1pweA1 SER 309 HB2 0.01 -0.01 0.17 -0.04 3.95 4.07 1pweA1 SER 309 HB3 0.01 0.28 -0.13 -0.04 3.93 4.05 1pweA1 LEU 310 H 0.01 0.27 0.15 -0.55 8.37 8.25 1pweA1 LEU 310 HA 0.01 0.13 0.40 -0.75 4.35 4.13 1pweA1 LEU 310 HB2 0.00 -0.01 0.19 -0.04 1.64 1.78 1pweA1 LEU 310 HB3 0.00 0.06 -0.02 -0.04 1.64 1.64 1pweA1 LEU 310 HG 0.00 0.04 0.03 -0.04 1.64 1.67 1pweA1 LEU 310 HD13 0.00 0.01 -0.01 -0.04 0.93 0.90 1pweA1 LEU 310 HD23 0.00 0.03 0.03 -0.04 0.89 0.90 1pweA1 ALA 311 H 0.01 0.10 -0.10 -0.55 8.40 7.85 1pweA1 ALA 311 HA 0.00 0.15 0.42 -0.75 4.34 4.15 1pweA1 ALA 311 HB3 0.01 0.02 0.06 -0.04 1.41 1.45 1pweA1 GLN 312 H 0.01 0.05 -0.19 -0.55 8.47 7.79 1pweA1 GLN 312 HA 0.01 0.05 0.33 -0.75 4.36 4.00 1pweA1 GLN 312 HB2 0.01 -0.08 0.06 -0.04 2.15 2.10 1pweA1 GLN 312 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 1pweA1 GLN 312 HG2 0.01 0.04 -0.02 -0.04 2.40 2.38 1pweA1 GLN 312 HG3 0.01 -0.07 -0.02 -0.04 2.39 2.27 1pweA1 GLN 312 HE21 0.01 0.04 -0.27 -0.04 6.97 6.72 1pweA1 GLN 312 HE22 0.01 0.01 -0.29 -0.04 7.69 7.38 1pweA1 LEU 313 H 0.01 0.51 -0.36 -0.55 8.37 7.98 1pweA1 LEU 313 HA 0.01 -0.02 0.40 -0.75 4.35 3.99 1pweA1 LEU 313 HB2 0.01 0.11 0.15 -0.04 1.64 1.87 1pweA1 LEU 313 HB3 0.00 0.08 0.04 -0.04 1.64 1.73 1pweA1 LEU 313 HG 0.01 -0.03 -0.01 -0.04 1.64 1.57 1pweA1 LEU 313 HD13 0.00 0.00 -0.05 -0.04 0.93 0.85 1pweA1 LEU 313 HD23 0.00 -0.01 0.03 -0.04 0.89 0.88 1pweA1 GLN 314 H 0.00 0.47 -0.08 -0.55 8.47 8.31 1pweA1 GLN 314 HA 0.00 0.04 0.47 -0.75 4.36 4.11 1pweA1 GLN 314 HB2 0.00 0.15 0.26 -0.04 2.15 2.51 1pweA1 GLN 314 HB3 0.00 -0.02 -0.01 -0.04 2.02 1.95 1pweA1 GLN 314 HG2 0.00 0.00 0.03 -0.04 2.40 2.39 1pweA1 GLN 314 HG3 0.00 0.00 0.02 -0.04 2.39 2.37 1pweA1 GLN 314 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.90 1pweA1 GLN 314 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 1pweA1 ALA 315 H 0.00 0.48 -0.02 -0.55 8.40 8.32 1pweA1 ALA 315 HA 0.00 0.01 0.36 -0.75 4.34 3.95 1pweA1 ALA 315 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1pweA1 LEU 316 H 0.01 0.42 -0.55 -0.55 8.37 7.70 1pweA1 LEU 316 HA 0.01 0.02 0.64 -0.75 4.35 4.26 1pweA1 LEU 316 HB2 0.01 0.19 0.20 -0.04 1.64 1.99 1pweA1 LEU 316 HB3 0.01 -0.06 -0.03 -0.04 1.64 1.51 1pweA1 LEU 316 HG 0.01 -0.06 0.01 -0.04 1.64 1.56 1pweA1 LEU 316 HD13 0.01 0.10 -0.09 -0.04 0.93 0.91 1pweA1 LEU 316 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 1pweA1 LYS 317 H 0.00 0.65 0.21 -0.55 8.42 8.72 1pweA1 LYS 317 HA 0.00 -0.06 0.39 -0.75 4.32 3.90 1pweA1 LYS 317 HB2 -0.00 -0.00 0.17 -0.04 1.87 2.00 1pweA1 LYS 317 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.78 1pweA1 LYS 317 HG2 -0.00 -0.07 0.03 -0.04 1.46 1.37 1pweA1 LYS 317 HG3 -0.00 0.15 0.02 -0.04 1.46 1.59 1pweA1 LYS 317 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.56 1pweA1 LYS 317 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.56 1pweA1 LYS 317 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.98 1pweA1 LYS 317 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1pweA1 ALA 318 H 0.00 0.52 -0.46 -0.55 8.40 7.92 1pweA1 ALA 318 HA 0.00 0.08 0.52 -0.75 4.34 4.19 1pweA1 ALA 318 HB3 0.00 -0.06 0.04 -0.04 1.41 1.35 1pweA1 GLN 319 H 0.00 0.26 0.08 -0.55 8.47 8.28 1pweA1 GLN 319 HA 0.00 -0.06 0.37 -0.75 4.36 3.91 1pweA1 GLN 319 HB2 0.01 -0.07 0.22 -0.04 2.15 2.26 1pweA1 GLN 319 HB3 0.01 0.15 0.33 -0.04 2.02 2.46 1pweA1 GLN 319 HG2 0.01 -0.02 -0.25 -0.04 2.40 2.10 1pweA1 GLN 319 HG3 0.01 -0.04 0.03 -0.04 2.39 2.34 1pweA1 GLN 319 HE21 0.01 -0.07 -0.02 -0.04 6.97 6.84 1pweA1 GLN 319 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.59 1pweA1 LEU 320 H 0.01 0.52 -0.44 -0.55 8.37 7.90 1pweA1 LEU 320 HA 0.01 0.03 0.42 -0.75 4.35 4.05 1pweA1 LEU 320 HB2 0.01 -0.15 -0.00 -0.04 1.64 1.45 1pweA1 LEU 320 HB3 0.01 0.38 0.01 -0.04 1.64 2.00 1pweA1 LEU 320 HG 0.01 0.03 -0.03 -0.04 1.64 1.61 1pweA1 LEU 320 HD13 0.02 -0.04 0.00 -0.04 0.93 0.87 1pweA1 LEU 320 HD23 0.01 -0.09 -0.41 -0.04 0.89 0.37