============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 5 1.000 35.872 57.377 38.168 -99.200 -91.000 HIS 6 0.900 33.872 57.976 47.575 -99.200 -91.000 HIS 17 0.900 42.344 80.409 35.880 -99.200 -91.000 TRP 27 1.040 60.319 76.942 28.531 -99.200 -91.000 TRP6 27 1.020 59.746 74.598 28.431 -99.200 -91.000 HIS 43 0.900 51.778 72.771 23.945 -99.200 -91.000 TYR 48 0.840 48.986 69.525 26.911 -99.200 -91.000 PHE 55 1.000 48.255 67.462 38.100 -99.200 -91.000 TYR 56 0.840 52.470 71.825 39.776 -99.200 -91.000 HIS 58 0.900 51.149 74.395 45.663 -99.200 -91.000 TRP 73 1.040 60.513 68.411 28.329 -99.200 -91.000 TRP6 73 1.020 60.442 66.212 29.212 -99.200 -91.000 PHE 74 1.000 55.736 65.256 33.015 -99.200 -91.000 PHE 75 1.000 50.157 65.733 28.413 -99.200 -91.000 PHE 77 1.000 60.351 62.043 27.161 -99.200 -91.000 PHE 81 1.000 60.133 58.521 23.613 -99.200 -91.000 HIS 116 0.900 69.964 72.098 23.952 -99.200 -91.000 PHE 118 1.000 64.620 66.562 32.247 -99.200 -91.000 TRP 122 1.040 67.700 68.907 37.210 -99.200 -91.000 TRP6 122 1.020 66.403 67.886 38.927 -99.200 -91.000 TRP 133 1.040 63.044 68.586 46.949 -99.200 -91.000 TRP6 133 1.020 63.156 69.603 44.823 -99.200 -91.000 HIS 140 0.900 61.423 60.954 43.415 -99.200 -91.000 TRP 141 1.040 62.999 64.816 36.586 -99.200 -91.000 TRP6 141 1.020 61.144 64.657 35.114 -99.200 -91.000 TYR 144 0.840 59.008 60.642 32.591 -99.200 -91.000 PHE 145 1.000 64.274 61.246 31.440 -99.200 -91.000 TYR 148 0.840 58.186 57.855 28.433 -99.200 -91.000 TYR 160 0.840 48.373 49.176 31.724 -99.200 -91.000 HIS 166 0.900 58.877 53.035 37.775 -99.200 -91.000 PHE 183 1.000 55.493 71.957 50.531 -99.200 -91.000 HIS 187 0.900 64.823 66.007 52.818 -99.200 -91.000 PHE 190 1.000 59.639 61.051 49.118 -99.200 -91.000 HIS 235 0.900 39.831 39.716 36.054 -99.200 -91.000 TRP 237 1.040 34.860 40.613 34.211 -99.200 -91.000 TRP6 237 1.020 36.268 41.798 35.700 -99.200 -91.000 HIS 245 0.900 37.861 45.372 38.920 -99.200 -91.000 TYR 257 0.840 45.001 60.516 50.042 -99.200 -91.000 TYR 271 0.840 59.514 58.234 60.469 -99.200 -91.000 TYR 284 0.840 54.892 65.514 49.782 -99.200 -91.000 TYR 297 0.840 36.394 63.610 39.562 -99.200 -91.000 TRP 299 1.040 43.185 69.114 32.410 -99.200 -91.000 TRP6 299 1.020 44.178 67.340 31.200 -99.200 -91.000 HIS 300 0.900 41.713 63.019 32.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ps1A1 GLN 3 HA -0.06 0.18 0.28 -0.75 4.36 4.00 1ps1A1 GLN 3 HB2 -0.07 -0.00 0.07 -0.04 2.15 2.11 1ps1A1 GLN 3 HB3 -0.05 -0.07 -0.01 -0.04 2.02 1.85 1ps1A1 GLN 3 HG2 -0.06 -0.05 -0.00 -0.04 2.40 2.24 1ps1A1 GLN 3 HG3 -0.07 -0.18 0.12 -0.04 2.39 2.21 1ps1A1 GLN 3 HE21 -0.15 -0.01 -0.04 -0.04 6.97 6.73 1ps1A1 GLN 3 HE22 -0.09 -0.06 -0.03 -0.04 7.69 7.47 1ps1A1 ASP 4 H -0.06 0.16 0.12 -0.55 8.40 8.07 1ps1A1 ASP 4 HA -0.04 -0.01 0.36 -0.75 4.63 4.20 1ps1A1 ASP 4 HB2 -0.04 -0.06 0.02 -0.04 2.71 2.59 1ps1A1 ASP 4 HB3 -0.05 0.02 0.10 -0.04 2.70 2.73 1ps1A1 VAL 5 H 0.02 0.28 0.04 -0.55 8.24 8.04 1ps1A1 VAL 5 HA -0.08 0.07 0.84 -0.75 4.13 4.21 1ps1A1 VAL 5 HB 0.10 0.01 0.04 -0.04 2.12 2.23 1ps1A1 VAL 5 HG13 -0.28 -0.00 -0.07 -0.04 0.97 0.58 1ps1A1 VAL 5 HG23 -0.01 0.06 -0.09 -0.04 0.95 0.88 1ps1A1 ASP 6 H -0.17 0.09 0.11 -0.55 8.40 7.88 1ps1A1 ASP 6 HA -0.01 0.08 0.51 -0.75 4.63 4.46 1ps1A1 ASP 6 HB2 -0.15 -0.04 0.12 -0.04 2.71 2.60 1ps1A1 ASP 6 HB3 -0.08 0.01 -0.08 -0.04 2.70 2.51 1ps1A1 PHE 7 H 0.25 0.23 0.22 -0.55 8.34 8.48 1ps1A1 PHE 7 HA 0.08 0.13 0.82 -0.75 4.62 4.90 1ps1A1 PHE 7 HB2 0.40 0.04 -0.05 -0.04 3.15 3.51 1ps1A1 PHE 7 HB3 -0.06 -0.02 -0.11 -0.04 3.06 2.83 1ps1A1 PHE 7 HD2 0.18 -0.01 -0.00 -0.04 7.28 7.41 1ps1A1 PHE 7 HE2 0.05 -0.07 0.01 -0.04 7.38 7.33 1ps1A1 PHE 7 HZ 0.04 -0.04 -0.09 -0.04 7.32 7.20 1ps1A1 HIS 8 H 0.33 0.19 0.09 -0.55 8.41 8.47 1ps1A1 HIS 8 HA 0.01 0.11 0.66 -0.75 4.63 4.66 1ps1A1 HIS 8 HB2 0.03 -0.01 0.06 -0.04 3.26 3.30 1ps1A1 HIS 8 HB3 0.05 -0.01 0.24 -0.04 3.20 3.44 1ps1A1 HIS 8 HD2 0.00 0.01 -0.08 -0.04 6.97 6.86 1ps1A1 HIS 8 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 1ps1A1 ILE 9 H -0.09 0.27 0.02 -0.55 8.25 7.91 1ps1A1 ILE 9 HA -0.26 0.23 0.89 -0.75 4.18 4.28 1ps1A1 ILE 9 HB -0.51 0.02 0.15 -0.04 1.89 1.51 1ps1A1 ILE 9 HG12 -0.74 -0.05 -0.36 -0.04 1.49 0.30 1ps1A1 ILE 9 HG13 -0.84 0.05 -0.12 -0.04 1.21 0.26 1ps1A1 ILE 9 HG23 -0.22 -0.01 -0.10 -0.04 0.93 0.56 1ps1A1 ILE 9 HD13 -0.26 0.10 -0.44 -0.04 0.88 0.24 1ps1A1 PRO 10 HA 0.00 0.11 0.38 -0.51 4.44 4.42 1ps1A1 PRO 10 HB2 0.02 0.02 0.18 -0.04 2.28 2.46 1ps1A1 PRO 10 HB3 0.06 -0.02 0.04 -0.04 2.02 2.06 1ps1A1 PRO 10 HG2 -0.06 0.05 0.03 -0.04 2.03 2.01 1ps1A1 PRO 10 HG3 -0.12 0.02 0.01 -0.04 2.03 1.89 1ps1A1 PRO 10 HD2 -0.28 0.16 0.08 -0.04 3.68 3.59 1ps1A1 PRO 10 HD3 -0.52 0.07 -0.27 -0.04 3.65 2.89 1ps1A1 LEU 11 H -0.03 0.63 0.19 -0.55 8.37 8.61 1ps1A1 LEU 11 HA 0.01 0.15 0.81 -0.75 4.35 4.57 1ps1A1 LEU 11 HB2 -0.03 -0.01 -0.10 -0.04 1.64 1.46 1ps1A1 LEU 11 HB3 -0.00 0.03 0.01 -0.04 1.64 1.64 1ps1A1 LEU 11 HG -0.07 -0.12 -0.51 -0.04 1.64 0.89 1ps1A1 LEU 11 HD13 -0.16 -0.01 -0.06 -0.04 0.93 0.66 1ps1A1 LEU 11 HD23 0.07 0.11 -0.10 -0.04 0.89 0.93 1ps1A1 PRO 12 HA 0.03 0.01 0.53 -0.51 4.44 4.50 1ps1A1 PRO 12 HB2 0.02 0.09 -0.06 -0.04 2.28 2.29 1ps1A1 PRO 12 HB3 0.02 -0.02 0.07 -0.04 2.02 2.05 1ps1A1 PRO 12 HG2 0.02 0.04 0.10 -0.04 2.03 2.16 1ps1A1 PRO 12 HG3 0.02 0.01 0.07 -0.04 2.03 2.08 1ps1A1 PRO 12 HD2 0.02 0.09 0.19 -0.04 3.68 3.93 1ps1A1 PRO 12 HD3 0.02 0.13 0.16 -0.04 3.65 3.92 1ps1A1 GLY 13 H 0.04 0.08 0.22 -0.55 8.43 8.22 1ps1A1 GLY 13 HA2 0.05 0.06 0.39 -0.51 4.01 3.99 1ps1A1 GLY 13 HA3 0.05 0.00 0.35 -0.51 4.01 3.90 1ps1A1 ARG 14 H 0.03 0.29 0.28 -0.55 8.46 8.51 1ps1A1 ARG 14 HA 0.01 0.09 0.61 -0.75 4.34 4.29 1ps1A1 ARG 14 HB2 0.04 0.02 -0.01 -0.04 1.90 1.91 1ps1A1 ARG 14 HB3 0.03 -0.07 0.07 -0.04 1.80 1.79 1ps1A1 ARG 14 HG2 0.02 -0.04 -0.11 -0.04 1.67 1.51 1ps1A1 ARG 14 HG3 0.03 0.18 -0.74 -0.04 1.67 1.09 1ps1A1 ARG 14 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.10 1ps1A1 ARG 14 HD3 0.04 0.03 -0.04 -0.04 3.22 3.22 1ps1A1 GLN 15 H -0.01 0.25 0.15 -0.55 8.47 8.31 1ps1A1 GLN 15 HA -0.03 0.28 0.67 -0.75 4.36 4.52 1ps1A1 GLN 15 HB2 -0.06 0.12 -0.24 -0.04 2.15 1.92 1ps1A1 GLN 15 HB3 -0.13 -0.08 -0.10 -0.04 2.02 1.67 1ps1A1 GLN 15 HG2 -0.13 0.00 -0.09 -0.04 2.40 2.14 1ps1A1 GLN 15 HG3 -0.07 0.06 -0.17 -0.04 2.39 2.17 1ps1A1 GLN 15 HE21 -0.48 -0.06 -0.09 -0.04 6.97 6.30 1ps1A1 GLN 15 HE22 -0.94 0.03 -0.11 -0.04 7.69 6.62 1ps1A1 SER 16 H -0.02 0.60 0.26 -0.55 8.46 8.76 1ps1A1 SER 16 HA 0.01 0.24 0.51 -0.75 4.49 4.50 1ps1A1 SER 16 HB2 0.03 0.21 0.13 -0.04 3.95 4.28 1ps1A1 SER 16 HB3 0.05 -0.10 0.16 -0.04 3.93 3.99 1ps1A1 PRO 17 HA 0.04 0.08 0.41 -0.51 4.44 4.47 1ps1A1 PRO 17 HB2 0.05 -0.03 0.03 -0.04 2.28 2.29 1ps1A1 PRO 17 HB3 0.03 0.04 0.16 -0.04 2.02 2.22 1ps1A1 PRO 17 HG2 0.04 -0.02 0.10 -0.04 2.03 2.11 1ps1A1 PRO 17 HG3 0.03 0.05 0.10 -0.04 2.03 2.17 1ps1A1 PRO 17 HD2 0.03 0.28 0.29 -0.04 3.68 4.24 1ps1A1 PRO 17 HD3 0.01 0.16 0.25 -0.04 3.65 4.04 1ps1A1 ASP 18 H 0.08 0.21 -0.33 -0.55 8.40 7.81 1ps1A1 ASP 18 HA 0.08 0.13 0.69 -0.75 4.63 4.78 1ps1A1 ASP 18 HB2 0.04 0.06 0.12 -0.04 2.71 2.90 1ps1A1 ASP 18 HB3 0.05 0.08 0.10 -0.04 2.70 2.89 1ps1A1 HIS 19 H 0.37 0.65 -0.34 -0.55 8.41 8.54 1ps1A1 HIS 19 HA 0.02 0.01 0.20 -0.75 4.63 4.10 1ps1A1 HIS 19 HB2 0.02 -0.02 0.01 -0.04 3.26 3.24 1ps1A1 HIS 19 HB3 0.01 0.18 0.12 -0.04 3.20 3.47 1ps1A1 HIS 19 HD2 0.02 0.10 -0.05 -0.04 6.97 6.99 1ps1A1 HIS 19 HE1 0.01 0.01 -0.05 -0.04 7.75 7.67 1ps1A1 ALA 20 H -0.56 0.24 -0.12 -0.55 8.40 7.42 1ps1A1 ALA 20 HA -0.33 0.08 0.40 -0.75 4.34 3.74 1ps1A1 ALA 20 HB3 -0.25 0.03 0.05 -0.04 1.41 1.20 1ps1A1 ARG 21 H -0.06 0.20 -0.13 -0.55 8.46 7.91 1ps1A1 ARG 21 HA -0.02 0.06 0.45 -0.75 4.34 4.08 1ps1A1 ARG 21 HB2 -0.00 0.01 0.11 -0.04 1.90 1.98 1ps1A1 ARG 21 HB3 0.01 0.13 0.13 -0.04 1.80 2.02 1ps1A1 ARG 21 HG2 0.01 -0.04 -0.09 -0.04 1.67 1.52 1ps1A1 ARG 21 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 1ps1A1 ARG 21 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1ps1A1 ARG 21 HD3 0.02 0.04 0.02 -0.04 3.22 3.26 1ps1A1 ALA 22 H -0.01 0.31 -0.44 -0.55 8.40 7.72 1ps1A1 ALA 22 HA 0.04 -0.00 0.30 -0.75 4.34 3.92 1ps1A1 ALA 22 HB3 0.05 0.05 -0.01 -0.04 1.41 1.46 1ps1A1 GLU 23 H -0.02 0.54 -0.04 -0.55 8.60 8.54 1ps1A1 GLU 23 HA 0.04 -0.05 0.49 -0.75 4.29 4.02 1ps1A1 GLU 23 HB2 -0.00 0.04 0.05 -0.04 2.09 2.13 1ps1A1 GLU 23 HB3 -0.04 0.11 0.12 -0.04 1.99 2.14 1ps1A1 GLU 23 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.26 1ps1A1 GLU 23 HG3 0.01 -0.09 0.09 -0.04 2.34 2.31 1ps1A1 ALA 24 H -0.00 0.46 -0.27 -0.55 8.40 8.04 1ps1A1 ALA 24 HA 0.02 0.04 0.43 -0.75 4.34 4.07 1ps1A1 ALA 24 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1ps1A1 GLU 25 H 0.04 0.50 -0.04 -0.55 8.60 8.56 1ps1A1 GLU 25 HA 0.06 0.09 0.65 -0.75 4.29 4.33 1ps1A1 GLU 25 HB2 0.05 0.12 0.10 -0.04 2.09 2.32 1ps1A1 GLU 25 HB3 0.07 -0.06 0.12 -0.04 1.99 2.08 1ps1A1 GLU 25 HG2 0.05 -0.03 0.04 -0.04 2.34 2.35 1ps1A1 GLU 25 HG3 0.04 0.01 -0.04 -0.04 2.34 2.30 1ps1A1 GLN 26 H 0.08 0.26 -0.74 -0.55 8.47 7.53 1ps1A1 GLN 26 HA 0.16 0.02 0.27 -0.75 4.36 4.06 1ps1A1 GLN 26 HB2 0.11 0.06 0.16 -0.04 2.15 2.44 1ps1A1 GLN 26 HB3 0.11 0.10 0.08 -0.04 2.02 2.27 1ps1A1 GLN 26 HG2 0.27 -0.01 -0.21 -0.04 2.40 2.40 1ps1A1 GLN 26 HG3 0.24 -0.04 -0.03 -0.04 2.39 2.52 1ps1A1 GLN 26 HE21 -0.11 -0.06 0.06 -0.04 6.97 6.82 1ps1A1 GLN 26 HE22 -0.05 0.04 -0.09 -0.04 7.69 7.55 1ps1A1 LEU 27 H 0.12 0.15 -0.34 -0.55 8.37 7.76 1ps1A1 LEU 27 HA 0.18 0.11 0.29 -0.75 4.35 4.18 1ps1A1 LEU 27 HB2 0.08 0.04 0.00 -0.04 1.64 1.73 1ps1A1 LEU 27 HB3 0.08 -0.03 -0.02 -0.04 1.64 1.63 1ps1A1 LEU 27 HG 0.14 -0.02 -0.03 -0.04 1.64 1.69 1ps1A1 LEU 27 HD13 0.08 0.01 -0.04 -0.04 0.93 0.94 1ps1A1 LEU 27 HD23 0.19 0.01 -0.06 -0.04 0.89 0.99 1ps1A1 ALA 28 H 0.12 0.32 -0.07 -0.55 8.40 8.23 1ps1A1 ALA 28 HA 0.07 0.00 0.34 -0.75 4.34 4.00 1ps1A1 ALA 28 HB3 0.10 0.02 0.12 -0.04 1.41 1.61 1ps1A1 TRP 29 H 0.31 0.23 -0.26 -0.55 7.97 7.70 1ps1A1 TRP 29 HA 0.06 0.05 0.18 -0.75 4.62 4.15 1ps1A1 TRP 29 HB2 0.07 -0.03 0.01 -0.04 3.23 3.24 1ps1A1 TRP 29 HB3 0.10 0.09 0.06 -0.04 3.23 3.45 1ps1A1 TRP 29 HD1 0.05 -0.02 -0.07 -0.04 7.22 7.15 1ps1A1 TRP 29 HE1 0.06 0.02 -0.08 -0.04 10.20 10.16 1ps1A1 TRP 29 HE3 0.17 0.02 -0.07 -0.04 7.59 7.68 1ps1A1 TRP 29 HZ2 0.09 0.21 0.01 -0.04 7.44 7.72 1ps1A1 TRP 29 HZ3 0.31 -0.03 -0.01 -0.04 7.13 7.36 1ps1A1 TRP 29 HH2 0.38 -0.01 -0.16 -0.04 7.19 7.36 1ps1A1 PRO 30 HA -0.69 0.06 0.39 -0.51 4.44 3.70 1ps1A1 PRO 30 HB2 -0.14 -0.02 -0.11 -0.04 2.28 1.97 1ps1A1 PRO 30 HB3 0.04 0.02 0.00 -0.04 2.02 2.05 1ps1A1 PRO 30 HG2 0.03 0.07 0.00 -0.04 2.03 2.09 1ps1A1 PRO 30 HG3 0.17 0.02 -0.03 -0.04 2.03 2.14 1ps1A1 PRO 30 HD2 0.22 0.07 -0.25 -0.04 3.68 3.69 1ps1A1 PRO 30 HD3 0.52 0.14 0.12 -0.04 3.65 4.39 1ps1A1 ARG 31 H -0.04 0.50 -0.44 -0.55 8.46 7.92 1ps1A1 ARG 31 HA -0.08 0.11 0.50 -0.75 4.34 4.11 1ps1A1 ARG 31 HB2 -0.00 0.20 0.13 -0.04 1.90 2.19 1ps1A1 ARG 31 HB3 -0.02 -0.03 0.07 -0.04 1.80 1.78 1ps1A1 ARG 31 HG2 -0.02 0.15 -0.00 -0.04 1.67 1.75 1ps1A1 ARG 31 HG3 -0.00 -0.05 -0.05 -0.04 1.67 1.53 1ps1A1 ARG 31 HD2 0.02 -0.03 -0.10 -0.04 3.22 3.08 1ps1A1 ARG 31 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 1ps1A1 SER 32 H -0.06 0.60 0.13 -0.55 8.46 8.58 1ps1A1 SER 32 HA -0.06 -0.03 0.16 -0.75 4.49 3.81 1ps1A1 SER 32 HB2 -0.02 -0.06 0.15 -0.04 3.95 3.99 1ps1A1 SER 32 HB3 -0.00 0.00 0.18 -0.04 3.93 4.07 1ps1A1 LEU 33 H -0.27 0.23 -0.85 -0.55 8.37 6.93 1ps1A1 LEU 33 HA -0.14 0.16 0.83 -0.75 4.35 4.45 1ps1A1 LEU 33 HB2 -0.60 0.04 0.02 -0.04 1.64 1.07 1ps1A1 LEU 33 HB3 -0.24 -0.05 0.11 -0.04 1.64 1.41 1ps1A1 LEU 33 HG -0.57 -0.07 -0.05 -0.04 1.64 0.91 1ps1A1 LEU 33 HD13 0.02 0.00 -0.09 -0.04 0.93 0.83 1ps1A1 LEU 33 HD23 -0.38 0.07 -0.17 -0.04 0.89 0.37 1ps1A1 GLY 34 H -0.13 0.80 0.15 -0.55 8.43 8.71 1ps1A1 GLY 34 HA2 -0.08 0.01 0.30 -0.51 4.01 3.73 1ps1A1 GLY 34 HA3 -0.08 0.01 0.39 -0.51 4.01 3.82 1ps1A1 LEU 35 H -0.18 0.51 -0.11 -0.55 8.37 8.04 1ps1A1 LEU 35 HA -0.07 0.13 0.49 -0.75 4.35 4.14 1ps1A1 LEU 35 HB2 -0.19 0.00 0.02 -0.04 1.64 1.43 1ps1A1 LEU 35 HB3 -0.09 -0.06 0.00 -0.04 1.64 1.46 1ps1A1 LEU 35 HG -0.05 -0.04 -0.27 -0.04 1.64 1.24 1ps1A1 LEU 35 HD13 -0.35 -0.01 -0.15 -0.04 0.93 0.38 1ps1A1 LEU 35 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.77 1ps1A1 ILE 36 H -0.10 0.36 -0.20 -0.55 8.25 7.76 1ps1A1 ILE 36 HA -0.05 0.10 0.62 -0.75 4.18 4.09 1ps1A1 ILE 36 HB -0.07 0.00 -0.13 -0.04 1.89 1.66 1ps1A1 ILE 36 HG12 -0.13 0.07 -0.19 -0.04 1.49 1.20 1ps1A1 ILE 36 HG13 -0.15 -0.03 -0.48 -0.04 1.21 0.51 1ps1A1 ILE 36 HG23 -0.01 -0.03 -0.31 -0.04 0.93 0.54 1ps1A1 ILE 36 HD13 -0.25 -0.02 -0.15 -0.04 0.88 0.43 1ps1A1 ARG 37 H -0.02 0.05 0.03 -0.55 8.46 7.97 1ps1A1 ARG 37 HA -0.03 0.27 0.95 -0.75 4.34 4.78 1ps1A1 ARG 37 HB2 -0.02 -0.08 0.13 -0.04 1.90 1.89 1ps1A1 ARG 37 HB3 -0.02 0.03 0.06 -0.04 1.80 1.82 1ps1A1 ARG 37 HG2 -0.04 0.04 -0.47 -0.04 1.67 1.16 1ps1A1 ARG 37 HG3 -0.03 0.01 -0.07 -0.04 1.67 1.54 1ps1A1 ARG 37 HD2 -0.03 0.10 -0.01 -0.04 3.22 3.23 1ps1A1 ARG 37 HD3 -0.03 -0.05 -0.01 -0.04 3.22 3.09 1ps1A1 SER 38 H -0.01 0.06 0.14 -0.55 8.46 8.11 1ps1A1 SER 38 HA -0.00 0.25 0.64 -0.75 4.49 4.63 1ps1A1 SER 38 HB2 0.00 -0.03 0.06 -0.04 3.95 3.95 1ps1A1 SER 38 HB3 -0.00 0.12 0.08 -0.04 3.93 4.08 1ps1A1 ASP 39 H 0.01 0.23 0.18 -0.55 8.40 8.27 1ps1A1 ASP 39 HA 0.02 0.09 0.21 -0.75 4.63 4.20 1ps1A1 ASP 39 HB2 0.01 0.02 0.07 -0.04 2.71 2.77 1ps1A1 ASP 39 HB3 0.02 0.05 0.06 -0.04 2.70 2.79 1ps1A1 ALA 40 H 0.02 0.10 -0.17 -0.55 8.40 7.80 1ps1A1 ALA 40 HA 0.02 0.19 0.75 -0.75 4.34 4.55 1ps1A1 ALA 40 HB3 0.02 0.04 0.02 -0.04 1.41 1.44 1ps1A1 ALA 41 H 0.02 0.22 -0.19 -0.55 8.40 7.91 1ps1A1 ALA 41 HA 0.05 0.16 0.61 -0.75 4.34 4.41 1ps1A1 ALA 41 HB3 0.02 0.06 0.10 -0.04 1.41 1.55 1ps1A1 ALA 42 H 0.03 0.33 -0.06 -0.55 8.40 8.16 1ps1A1 ALA 42 HA 0.08 0.08 0.33 -0.75 4.34 4.07 1ps1A1 ALA 42 HB3 0.05 0.06 -0.00 -0.04 1.41 1.47 1ps1A1 GLU 43 H 0.05 0.32 -0.33 -0.55 8.60 8.09 1ps1A1 GLU 43 HA 0.05 0.02 0.45 -0.75 4.29 4.06 1ps1A1 GLU 43 HB2 0.03 0.01 0.10 -0.04 2.09 2.18 1ps1A1 GLU 43 HB3 0.03 0.05 0.13 -0.04 1.99 2.16 1ps1A1 GLU 43 HG2 0.02 -0.00 -0.02 -0.04 2.34 2.29 1ps1A1 GLU 43 HG3 0.02 0.05 -0.24 -0.04 2.34 2.13 1ps1A1 ARG 44 H 0.07 0.22 -0.54 -0.55 8.46 7.66 1ps1A1 ARG 44 HA 0.05 0.05 0.42 -0.75 4.34 4.10 1ps1A1 ARG 44 HB2 0.06 0.18 0.26 -0.04 1.90 2.36 1ps1A1 ARG 44 HB3 0.11 0.03 0.05 -0.04 1.80 1.94 1ps1A1 ARG 44 HG2 0.07 0.01 0.06 -0.04 1.67 1.77 1ps1A1 ARG 44 HG3 0.05 -0.02 0.04 -0.04 1.67 1.70 1ps1A1 ARG 44 HD2 0.05 -0.01 0.00 -0.04 3.22 3.23 1ps1A1 ARG 44 HD3 0.05 -0.05 0.00 -0.04 3.22 3.19 1ps1A1 HIS 45 H 0.19 0.27 -0.58 -0.55 8.41 7.74 1ps1A1 HIS 45 HA 0.14 0.06 0.39 -0.75 4.63 4.46 1ps1A1 HIS 45 HB2 0.12 0.11 0.09 -0.04 3.26 3.54 1ps1A1 HIS 45 HB3 0.09 0.11 0.19 -0.04 3.20 3.55 1ps1A1 HIS 45 HD2 0.18 -0.02 -0.13 -0.04 6.97 6.95 1ps1A1 HIS 45 HE1 0.39 0.07 -0.00 -0.04 7.75 8.16 1ps1A1 LEU 46 H 0.12 0.58 0.14 -0.55 8.37 8.67 1ps1A1 LEU 46 HA -0.05 -0.06 0.45 -0.75 4.35 3.94 1ps1A1 LEU 46 HB2 0.01 0.09 0.11 -0.04 1.64 1.81 1ps1A1 LEU 46 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.61 1ps1A1 LEU 46 HG 0.07 0.13 -0.00 -0.04 1.64 1.80 1ps1A1 LEU 46 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.91 1ps1A1 LEU 46 HD23 0.08 -0.03 0.05 -0.04 0.89 0.95 1ps1A1 ARG 47 H -0.04 0.39 -0.60 -0.55 8.46 7.65 1ps1A1 ARG 47 HA -0.11 0.18 0.90 -0.75 4.34 4.56 1ps1A1 ARG 47 HB2 -0.07 -0.01 0.16 -0.04 1.90 1.94 1ps1A1 ARG 47 HB3 -0.05 -0.06 0.04 -0.04 1.80 1.68 1ps1A1 ARG 47 HG2 -0.01 0.39 0.10 -0.04 1.67 2.11 1ps1A1 ARG 47 HG3 -0.02 0.13 -0.02 -0.04 1.67 1.72 1ps1A1 ARG 47 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1ps1A1 ARG 47 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 1ps1A1 GLY 48 H -0.40 0.69 -0.26 -0.55 8.43 7.92 1ps1A1 GLY 48 HA2 -0.24 0.13 0.81 -0.51 4.01 4.20 1ps1A1 GLY 48 HA3 -0.91 0.02 0.33 -0.51 4.01 2.93 1ps1A1 GLY 49 H -0.46 0.26 -0.05 -0.55 8.43 7.62 1ps1A1 GLY 49 HA2 -0.10 0.00 0.35 -0.51 4.01 3.75 1ps1A1 GLY 49 HA3 0.00 0.09 0.45 -0.51 4.01 4.04 1ps1A1 TYR 50 H -0.29 0.13 0.07 -0.55 8.29 7.65 1ps1A1 TYR 50 HA -0.15 0.24 0.49 -0.75 4.56 4.39 1ps1A1 TYR 50 HB2 -0.04 -0.03 -0.02 -0.04 3.06 2.94 1ps1A1 TYR 50 HB3 0.06 0.04 -0.15 -0.04 2.98 2.88 1ps1A1 TYR 50 HD2 -0.43 0.01 -0.19 -0.04 7.15 6.50 1ps1A1 TYR 50 HE2 -0.36 0.05 -0.04 -0.04 6.85 6.45 1ps1A1 ALA 51 H 0.06 0.09 0.03 -0.55 8.40 8.03 1ps1A1 ALA 51 HA 0.09 0.12 0.41 -0.75 4.34 4.20 1ps1A1 ALA 51 HB3 0.08 0.03 -0.01 -0.04 1.41 1.46 1ps1A1 ASP 52 H 0.07 0.08 -0.51 -0.55 8.40 7.50 1ps1A1 ASP 52 HA 0.09 0.07 0.31 -0.75 4.63 4.34 1ps1A1 ASP 52 HB2 0.14 -0.07 -0.01 -0.04 2.71 2.72 1ps1A1 ASP 52 HB3 0.35 0.17 -0.01 -0.04 2.70 3.17 1ps1A1 LEU 53 H -0.20 0.24 -0.21 -0.55 8.37 7.65 1ps1A1 LEU 53 HA -0.84 0.11 0.31 -0.75 4.35 3.18 1ps1A1 LEU 53 HB2 -1.74 0.13 0.09 -0.04 1.64 0.08 1ps1A1 LEU 53 HB3 -0.59 0.09 0.05 -0.04 1.64 1.14 1ps1A1 LEU 53 HG -1.25 -0.04 -0.24 -0.04 1.64 0.07 1ps1A1 LEU 53 HD13 -1.59 -0.00 -0.07 -0.04 0.93 -0.77 1ps1A1 LEU 53 HD23 -1.22 0.02 -0.05 -0.04 0.89 -0.41 1ps1A1 ALA 54 H -0.15 0.41 -0.34 -0.55 8.40 7.77 1ps1A1 ALA 54 HA -0.14 0.08 0.34 -0.75 4.34 3.87 1ps1A1 ALA 54 HB3 0.12 0.03 -0.09 -0.04 1.41 1.43 1ps1A1 SER 55 H -0.04 0.41 -0.36 -0.55 8.46 7.92 1ps1A1 SER 55 HA 0.03 0.02 0.14 -0.75 4.49 3.93 1ps1A1 SER 55 HB2 0.07 -0.14 0.14 -0.04 3.95 3.99 1ps1A1 SER 55 HB3 0.08 0.03 0.11 -0.04 3.93 4.12 1ps1A1 ARG 56 H -0.23 0.31 -0.70 -0.55 8.46 7.29 1ps1A1 ARG 56 HA -0.05 0.14 0.95 -0.75 4.34 4.62 1ps1A1 ARG 56 HB2 -0.33 0.08 0.04 -0.04 1.90 1.64 1ps1A1 ARG 56 HB3 -0.09 -0.05 0.13 -0.04 1.80 1.76 1ps1A1 ARG 56 HG2 -0.04 0.03 -0.00 -0.04 1.67 1.61 1ps1A1 ARG 56 HG3 -0.09 0.12 -0.14 -0.04 1.67 1.52 1ps1A1 ARG 56 HD2 -0.06 -0.00 -0.10 -0.04 3.22 3.02 1ps1A1 ARG 56 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.14 1ps1A1 PHE 57 H -0.30 0.40 0.04 -0.55 8.34 7.94 1ps1A1 PHE 57 HA -0.24 0.08 0.51 -0.75 4.62 4.22 1ps1A1 PHE 57 HB2 -0.92 0.07 0.15 -0.04 3.15 2.41 1ps1A1 PHE 57 HB3 -1.02 -0.05 -0.10 -0.04 3.06 1.86 1ps1A1 PHE 57 HD2 -0.28 0.05 -0.14 -0.04 7.28 6.87 1ps1A1 PHE 57 HE2 -0.18 -0.02 -0.05 -0.04 7.38 7.09 1ps1A1 PHE 57 HZ -0.18 0.01 -0.03 -0.04 7.32 7.08 1ps1A1 TYR 58 H -0.18 0.52 -0.04 -0.55 8.29 8.04 1ps1A1 TYR 58 HA -0.20 0.22 0.73 -0.75 4.56 4.56 1ps1A1 TYR 58 HB2 -0.08 -0.01 0.02 -0.04 3.06 2.95 1ps1A1 TYR 58 HB3 -0.28 -0.07 0.02 -0.04 2.98 2.61 1ps1A1 TYR 58 HD2 0.02 0.03 -0.12 -0.04 7.15 7.03 1ps1A1 TYR 58 HE2 0.05 0.02 -0.08 -0.04 6.85 6.81 1ps1A1 PRO 59 HA 0.03 -0.02 0.27 -0.51 4.44 4.21 1ps1A1 PRO 59 HB2 0.09 0.01 -0.12 -0.04 2.28 2.22 1ps1A1 PRO 59 HB3 0.04 -0.03 -0.17 -0.04 2.02 1.82 1ps1A1 PRO 59 HG2 0.21 0.01 -0.04 -0.04 2.03 2.18 1ps1A1 PRO 59 HG3 0.09 0.13 -0.07 -0.04 2.03 2.14 1ps1A1 PRO 59 HD2 0.17 0.40 -0.80 -0.04 3.68 3.41 1ps1A1 PRO 59 HD3 0.05 0.14 -0.87 -0.04 3.65 2.93 1ps1A1 HIS 60 H 0.18 0.16 -0.42 -0.55 8.41 7.79 1ps1A1 HIS 60 HA 0.05 0.08 0.40 -0.75 4.63 4.40 1ps1A1 HIS 60 HB2 0.06 0.00 0.09 -0.04 3.26 3.37 1ps1A1 HIS 60 HB3 0.06 -0.04 0.03 -0.04 3.20 3.21 1ps1A1 HIS 60 HD2 0.10 0.01 -0.26 -0.04 6.97 6.77 1ps1A1 HIS 60 HE1 0.23 0.25 0.17 -0.04 7.75 8.36 1ps1A1 ALA 61 H -0.11 0.63 -0.37 -0.55 8.40 8.01 1ps1A1 ALA 61 HA -0.01 0.26 0.79 -0.75 4.34 4.62 1ps1A1 ALA 61 HB3 -0.12 -0.02 -0.18 -0.04 1.41 1.05 1ps1A1 THR 62 H -0.01 0.23 0.09 -0.55 8.28 8.04 1ps1A1 THR 62 HA 0.01 0.04 0.63 -0.75 4.39 4.32 1ps1A1 THR 62 HB 0.02 0.08 -0.17 -0.04 4.32 4.20 1ps1A1 THR 62 HG23 0.01 -0.04 -0.15 -0.04 1.22 1.00 1ps1A1 GLY 63 H 0.01 0.17 0.14 -0.55 8.43 8.21 1ps1A1 GLY 63 HA2 0.01 0.08 0.37 -0.51 4.01 3.97 1ps1A1 GLY 63 HA3 -0.00 0.11 0.52 -0.51 4.01 4.13 1ps1A1 ALA 64 H -0.02 0.22 0.24 -0.55 8.40 8.30 1ps1A1 ALA 64 HA -0.03 0.02 0.24 -0.75 4.34 3.82 1ps1A1 ALA 64 HB3 -0.03 0.05 0.13 -0.04 1.41 1.52 1ps1A1 ASP 65 H -0.04 0.31 -0.16 -0.55 8.40 7.96 1ps1A1 ASP 65 HA -0.10 0.12 0.31 -0.75 4.63 4.21 1ps1A1 ASP 65 HB2 -0.05 -0.14 0.10 -0.04 2.71 2.57 1ps1A1 ASP 65 HB3 -0.10 0.07 0.06 -0.04 2.70 2.69 1ps1A1 LEU 66 H -0.03 0.12 -0.69 -0.55 8.37 7.23 1ps1A1 LEU 66 HA -0.01 0.15 0.41 -0.75 4.35 4.15 1ps1A1 LEU 66 HB2 0.02 0.04 -0.37 -0.04 1.64 1.28 1ps1A1 LEU 66 HB3 0.02 0.01 -0.07 -0.04 1.64 1.56 1ps1A1 LEU 66 HG 0.06 -0.04 -0.31 -0.04 1.64 1.30 1ps1A1 LEU 66 HD13 0.11 0.01 -0.15 -0.04 0.93 0.86 1ps1A1 LEU 66 HD23 0.07 0.03 -0.19 -0.04 0.89 0.75 1ps1A1 ASP 67 H -0.02 0.52 -0.16 -0.55 8.40 8.19 1ps1A1 ASP 67 HA 0.01 -0.03 0.30 -0.75 4.63 4.16 1ps1A1 ASP 67 HB2 -0.04 0.14 0.13 -0.04 2.71 2.90 1ps1A1 ASP 67 HB3 -0.04 -0.01 -0.03 -0.04 2.70 2.58 1ps1A1 LEU 68 H -0.10 0.67 -0.17 -0.55 8.37 8.23 1ps1A1 LEU 68 HA -0.24 -0.04 0.21 -0.75 4.35 3.52 1ps1A1 LEU 68 HB2 -0.15 0.00 0.04 -0.04 1.64 1.49 1ps1A1 LEU 68 HB3 -0.16 0.15 0.04 -0.04 1.64 1.63 1ps1A1 LEU 68 HG -0.16 -0.02 -0.19 -0.04 1.64 1.23 1ps1A1 LEU 68 HD13 -0.22 -0.02 0.02 -0.04 0.93 0.67 1ps1A1 LEU 68 HD23 -0.14 0.01 -0.20 -0.04 0.89 0.51 1ps1A1 GLY 69 H -0.06 0.37 -0.56 -0.55 8.43 7.62 1ps1A1 GLY 69 HA2 0.05 0.05 0.38 -0.51 4.01 3.98 1ps1A1 GLY 69 HA3 0.18 0.07 0.23 -0.51 4.01 3.98 1ps1A1 VAL 70 H 0.07 0.52 -0.05 -0.55 8.24 8.23 1ps1A1 VAL 70 HA 0.15 -0.02 0.36 -0.75 4.13 3.87 1ps1A1 VAL 70 HB 0.06 0.10 0.17 -0.04 2.12 2.41 1ps1A1 VAL 70 HG13 0.15 -0.01 -0.10 -0.04 0.97 0.98 1ps1A1 VAL 70 HG23 0.09 0.01 -0.07 -0.04 0.95 0.94 1ps1A1 ASP 71 H -0.08 0.80 -0.08 -0.55 8.40 8.50 1ps1A1 ASP 71 HA 0.07 -0.06 0.24 -0.75 4.63 4.14 1ps1A1 ASP 71 HB2 -0.63 0.16 0.03 -0.04 2.71 2.23 1ps1A1 ASP 71 HB3 -1.94 -0.04 -0.04 -0.04 2.70 0.64 1ps1A1 LEU 72 H -0.03 0.48 -0.29 -0.55 8.37 7.98 1ps1A1 LEU 72 HA 0.02 -0.03 0.29 -0.75 4.35 3.88 1ps1A1 LEU 72 HB2 -0.00 0.03 0.08 -0.04 1.64 1.71 1ps1A1 LEU 72 HB3 0.19 0.13 0.14 -0.04 1.64 2.06 1ps1A1 LEU 72 HG 0.28 -0.01 -0.28 -0.04 1.64 1.59 1ps1A1 LEU 72 HD13 -0.14 -0.02 -0.04 -0.04 0.93 0.68 1ps1A1 LEU 72 HD23 0.26 -0.00 -0.10 -0.04 0.89 1.01 1ps1A1 MET 73 H 0.27 0.59 -0.20 -0.55 8.47 8.59 1ps1A1 MET 73 HA 0.55 0.02 0.38 -0.75 4.52 4.72 1ps1A1 MET 73 HB2 0.24 0.09 0.14 -0.04 2.15 2.58 1ps1A1 MET 73 HB3 0.22 -0.10 0.04 -0.04 2.03 2.15 1ps1A1 MET 73 HG2 0.28 0.32 0.05 -0.04 2.63 3.25 1ps1A1 MET 73 HG3 0.08 -0.10 -0.05 -0.04 2.56 2.45 1ps1A1 MET 73 HE3 0.12 -0.00 -0.07 -0.04 2.10 2.11 1ps1A1 SER 74 H 0.37 0.68 -0.10 -0.55 8.46 8.87 1ps1A1 SER 74 HA 0.50 -0.05 0.34 -0.75 4.49 4.52 1ps1A1 SER 74 HB2 0.69 0.10 0.14 -0.04 3.95 4.84 1ps1A1 SER 74 HB3 0.65 -0.07 -0.03 -0.04 3.93 4.44 1ps1A1 TRP 75 H 0.69 0.76 -0.02 -0.55 7.97 8.86 1ps1A1 TRP 75 HA 0.37 -0.10 0.25 -0.75 4.62 4.39 1ps1A1 TRP 75 HB2 0.59 -0.01 0.04 -0.04 3.23 3.81 1ps1A1 TRP 75 HB3 0.14 0.14 0.09 -0.04 3.23 3.56 1ps1A1 TRP 75 HD1 0.41 -0.06 -0.11 -0.04 7.22 7.42 1ps1A1 TRP 75 HE1 0.23 0.47 0.19 -0.04 10.20 11.05 1ps1A1 TRP 75 HE3 -0.27 0.14 -0.37 -0.04 7.59 7.05 1ps1A1 TRP 75 HZ2 -0.13 0.01 0.01 -0.04 7.44 7.30 1ps1A1 TRP 75 HZ3 -0.32 0.04 -0.07 -0.04 7.13 6.73 1ps1A1 TRP 75 HH2 -1.10 -0.01 -0.04 -0.04 7.19 5.99 1ps1A1 PHE 76 H 0.61 0.55 -0.45 -0.55 8.34 8.50 1ps1A1 PHE 76 HA 0.34 -0.04 0.25 -0.75 4.62 4.42 1ps1A1 PHE 76 HB2 0.25 0.20 0.21 -0.04 3.15 3.77 1ps1A1 PHE 76 HB3 -0.17 -0.03 0.00 -0.04 3.06 2.82 1ps1A1 PHE 76 HD2 0.27 -0.02 -0.10 -0.04 7.28 7.39 1ps1A1 PHE 76 HE2 -0.21 -0.04 -0.08 -0.04 7.38 7.01 1ps1A1 PHE 76 HZ -0.33 -0.01 -0.01 -0.04 7.32 6.93 1ps1A1 PHE 77 H 0.37 0.47 -0.02 -0.55 8.34 8.61 1ps1A1 PHE 77 HA 0.13 0.04 0.46 -0.75 4.62 4.50 1ps1A1 PHE 77 HB2 -0.39 0.05 0.15 -0.04 3.15 2.92 1ps1A1 PHE 77 HB3 0.01 -0.05 0.04 -0.04 3.06 3.02 1ps1A1 PHE 77 HD2 -0.12 0.19 0.07 -0.04 7.28 7.38 1ps1A1 PHE 77 HE2 0.05 -0.01 -0.01 -0.04 7.38 7.37 1ps1A1 PHE 77 HZ 0.05 0.02 -0.03 -0.04 7.32 7.32 1ps1A1 LEU 78 H 0.22 0.56 -0.06 -0.55 8.37 8.54 1ps1A1 LEU 78 HA 0.10 -0.00 0.40 -0.75 4.35 4.10 1ps1A1 LEU 78 HB2 -0.02 0.08 0.06 -0.04 1.64 1.72 1ps1A1 LEU 78 HB3 -0.05 -0.03 -0.04 -0.04 1.64 1.48 1ps1A1 LEU 78 HG 0.26 0.08 -0.06 -0.04 1.64 1.88 1ps1A1 LEU 78 HD13 -0.00 -0.02 -0.16 -0.04 0.93 0.71 1ps1A1 LEU 78 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.87 1ps1A1 PHE 79 H -0.28 0.74 -0.07 -0.55 8.34 8.17 1ps1A1 PHE 79 HA -0.28 -0.06 0.44 -0.75 4.62 3.97 1ps1A1 PHE 79 HB2 -1.77 -0.07 0.10 -0.04 3.15 1.36 1ps1A1 PHE 79 HB3 -0.95 0.26 0.15 -0.04 3.06 2.48 1ps1A1 PHE 79 HD2 0.01 0.05 -0.10 -0.04 7.28 7.19 1ps1A1 PHE 79 HE2 -0.88 -0.01 -0.07 -0.04 7.38 6.37 1ps1A1 PHE 79 HZ -0.30 -0.06 -0.04 -0.04 7.32 6.88 1ps1A1 ASP 80 H 0.18 0.44 -0.22 -0.55 8.40 8.25 1ps1A1 ASP 80 HA 0.37 0.00 0.28 -0.75 4.63 4.52 1ps1A1 ASP 80 HB2 0.20 0.14 0.13 -0.04 2.71 3.14 1ps1A1 ASP 80 HB3 0.13 0.07 0.11 -0.04 2.70 2.97 1ps1A1 ASP 81 H 0.09 0.45 -0.29 -0.55 8.40 8.10 1ps1A1 ASP 81 HA 0.08 0.01 0.42 -0.75 4.63 4.39 1ps1A1 ASP 81 HB2 0.04 0.32 0.20 -0.04 2.71 3.23 1ps1A1 ASP 81 HB3 0.01 -0.09 -0.08 -0.04 2.70 2.50 1ps1A1 LEU 82 H -0.15 0.43 -0.16 -0.55 8.37 7.95 1ps1A1 LEU 82 HA -0.24 -0.02 0.44 -0.75 4.35 3.78 1ps1A1 LEU 82 HB2 -0.86 0.15 0.02 -0.04 1.64 0.92 1ps1A1 LEU 82 HB3 -0.54 -0.09 0.16 -0.04 1.64 1.13 1ps1A1 LEU 82 HG -0.20 0.25 0.16 -0.04 1.64 1.80 1ps1A1 LEU 82 HD13 -0.19 -0.03 0.04 -0.04 0.93 0.70 1ps1A1 LEU 82 HD23 -0.14 -0.03 0.03 -0.04 0.89 0.70 1ps1A1 PHE 83 H 0.01 0.44 -0.73 -0.55 8.34 7.52 1ps1A1 PHE 83 HA -0.06 0.07 0.77 -0.75 4.62 4.65 1ps1A1 PHE 83 HB2 -0.04 0.15 0.01 -0.04 3.15 3.23 1ps1A1 PHE 83 HB3 -0.05 -0.02 0.11 -0.04 3.06 3.06 1ps1A1 PHE 83 HD2 -0.13 0.10 -0.09 -0.04 7.28 7.12 1ps1A1 PHE 83 HE2 -0.94 -0.03 -0.03 -0.04 7.38 6.34 1ps1A1 PHE 83 HZ -0.31 -0.08 -0.05 -0.04 7.32 6.84 1ps1A1 ASP 84 H -0.00 0.55 0.03 -0.55 8.40 8.43 1ps1A1 ASP 84 HA 0.05 0.13 0.69 -0.75 4.63 4.75 1ps1A1 ASP 84 HB2 0.03 0.17 0.24 -0.04 2.71 3.11 1ps1A1 ASP 84 HB3 0.03 -0.07 0.10 -0.04 2.70 2.72 1ps1A1 GLY 85 H -0.05 0.04 -0.28 -0.55 8.43 7.59 1ps1A1 GLY 85 HA2 -0.01 0.12 0.28 -0.51 4.01 3.89 1ps1A1 GLY 85 HA3 -0.04 -0.02 0.30 -0.51 4.01 3.74 1ps1A1 PRO 86 HA 0.00 0.16 0.50 -0.51 4.44 4.59 1ps1A1 PRO 86 HB2 -0.01 0.01 0.03 -0.04 2.28 2.26 1ps1A1 PRO 86 HB3 -0.01 0.05 0.10 -0.04 2.02 2.13 1ps1A1 PRO 86 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 1ps1A1 PRO 86 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1ps1A1 PRO 86 HD2 -0.04 0.06 0.21 -0.04 3.68 3.88 1ps1A1 PRO 86 HD3 -0.02 0.14 0.20 -0.04 3.65 3.93 1ps1A1 ARG 87 H -0.04 0.12 -0.17 -0.55 8.46 7.81 1ps1A1 ARG 87 HA -0.01 -0.02 0.27 -0.75 4.34 3.83 1ps1A1 ARG 87 HB2 -0.10 -0.04 0.08 -0.04 1.90 1.79 1ps1A1 ARG 87 HB3 -0.15 0.11 -0.01 -0.04 1.80 1.70 1ps1A1 ARG 87 HG2 -0.03 -0.00 -0.24 -0.04 1.67 1.36 1ps1A1 ARG 87 HG3 -0.06 -0.10 -0.13 -0.04 1.67 1.34 1ps1A1 ARG 87 HD2 -0.60 0.46 0.07 -0.04 3.22 3.12 1ps1A1 ARG 87 HD3 -0.44 -0.03 -0.03 -0.04 3.22 2.67 1ps1A1 GLY 88 H 0.03 0.30 -0.96 -0.55 8.43 7.26 1ps1A1 GLY 88 HA2 0.22 0.01 0.56 -0.51 4.01 4.29 1ps1A1 GLY 88 HA3 0.10 0.31 0.25 -0.51 4.01 4.17 1ps1A1 GLU 89 H 0.03 0.53 -0.09 -0.55 8.60 8.53 1ps1A1 GLU 89 HA 0.03 0.42 1.01 -0.75 4.29 4.99 1ps1A1 GLU 89 HB2 0.01 -0.05 0.12 -0.04 2.09 2.13 1ps1A1 GLU 89 HB3 0.01 -0.11 0.23 -0.04 1.99 2.08 1ps1A1 GLU 89 HG2 0.02 -0.06 -0.00 -0.04 2.34 2.25 1ps1A1 GLU 89 HG3 0.02 0.04 -0.30 -0.04 2.34 2.06 1ps1A1 ASN 90 H 0.04 0.24 -0.35 -0.55 8.53 7.91 1ps1A1 ASN 90 HA 0.02 0.30 0.94 -0.75 4.76 5.27 1ps1A1 ASN 90 HB2 0.01 0.11 -0.10 -0.04 2.88 2.86 1ps1A1 ASN 90 HB3 0.02 -0.04 0.13 -0.04 2.79 2.85 1ps1A1 ASN 90 HD21 0.01 -0.02 0.01 -0.04 7.03 6.98 1ps1A1 ASN 90 HD22 0.01 0.11 0.03 -0.04 7.74 7.85 1ps1A1 PRO 91 HA 0.03 0.08 0.35 -0.51 4.44 4.40 1ps1A1 PRO 91 HB2 0.01 -0.02 0.04 -0.04 2.28 2.27 1ps1A1 PRO 91 HB3 0.02 0.04 0.06 -0.04 2.02 2.09 1ps1A1 PRO 91 HG2 0.01 0.06 0.01 -0.04 2.03 2.07 1ps1A1 PRO 91 HG3 0.02 0.06 -0.43 -0.04 2.03 1.64 1ps1A1 PRO 91 HD2 0.01 0.06 0.15 -0.04 3.68 3.87 1ps1A1 PRO 91 HD3 0.02 0.52 -0.27 -0.04 3.65 3.88 1ps1A1 GLU 92 H 0.02 0.09 -0.56 -0.55 8.60 7.60 1ps1A1 GLU 92 HA 0.02 0.11 0.47 -0.75 4.29 4.13 1ps1A1 GLU 92 HB2 0.01 0.01 0.01 -0.04 2.09 2.08 1ps1A1 GLU 92 HB3 0.01 0.03 0.00 -0.04 1.99 1.99 1ps1A1 GLU 92 HG2 0.01 -0.02 0.10 -0.04 2.34 2.38 1ps1A1 GLU 92 HG3 0.00 0.01 0.00 -0.04 2.34 2.32 1ps1A1 ASP 93 H 0.03 0.57 0.07 -0.55 8.40 8.52 1ps1A1 ASP 93 HA 0.01 0.10 0.68 -0.75 4.63 4.67 1ps1A1 ASP 93 HB2 0.02 0.19 0.14 -0.04 2.71 3.01 1ps1A1 ASP 93 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.71 1ps1A1 THR 94 H 0.08 0.35 -0.03 -0.55 8.28 8.14 1ps1A1 THR 94 HA 0.40 0.12 0.48 -0.75 4.39 4.63 1ps1A1 THR 94 HB 0.09 -0.01 0.14 -0.04 4.32 4.51 1ps1A1 THR 94 HG23 0.09 0.01 -0.20 -0.04 1.22 1.07 1ps1A1 LYS 95 H 0.06 0.56 -0.00 -0.55 8.42 8.49 1ps1A1 LYS 95 HA 0.03 -0.04 0.25 -0.75 4.32 3.81 1ps1A1 LYS 95 HB2 0.03 0.09 0.16 -0.04 1.87 2.11 1ps1A1 LYS 95 HB3 0.02 0.03 0.11 -0.04 1.79 1.91 1ps1A1 LYS 95 HG2 -0.00 0.02 -0.16 -0.04 1.46 1.28 1ps1A1 LYS 95 HG3 -0.00 -0.08 0.02 -0.04 1.46 1.36 1ps1A1 LYS 95 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1ps1A1 LYS 95 HD3 0.01 0.02 -0.03 -0.04 1.68 1.63 1ps1A1 LYS 95 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1ps1A1 LYS 95 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.90 1ps1A1 GLN 96 H 0.03 0.24 -0.59 -0.55 8.47 7.60 1ps1A1 GLN 96 HA -0.01 -0.02 0.37 -0.75 4.36 3.94 1ps1A1 GLN 96 HB2 0.00 0.07 0.24 -0.04 2.15 2.42 1ps1A1 GLN 96 HB3 0.01 -0.05 0.18 -0.04 2.02 2.12 1ps1A1 GLN 96 HG2 -0.01 -0.07 0.07 -0.04 2.40 2.34 1ps1A1 GLN 96 HG3 -0.01 0.05 -0.20 -0.04 2.39 2.18 1ps1A1 GLN 96 HE21 -0.02 -0.03 0.02 -0.04 6.97 6.90 1ps1A1 GLN 96 HE22 -0.02 0.02 -0.16 -0.04 7.69 7.48 1ps1A1 LEU 97 H 0.05 0.48 -0.35 -0.55 8.37 8.00 1ps1A1 LEU 97 HA -0.01 0.02 0.51 -0.75 4.35 4.12 1ps1A1 LEU 97 HB2 -0.03 0.05 0.15 -0.04 1.64 1.76 1ps1A1 LEU 97 HB3 0.14 0.09 0.19 -0.04 1.64 2.02 1ps1A1 LEU 97 HG 0.10 -0.04 -0.23 -0.04 1.64 1.43 1ps1A1 LEU 97 HD13 -0.01 -0.03 0.05 -0.04 0.93 0.89 1ps1A1 LEU 97 HD23 -0.27 0.00 -0.01 -0.04 0.89 0.57 1ps1A1 THR 98 H 0.10 0.69 0.08 -0.55 8.28 8.60 1ps1A1 THR 98 HA -0.10 0.00 0.39 -0.75 4.39 3.93 1ps1A1 THR 98 HB 0.00 0.07 0.12 -0.04 4.32 4.47 1ps1A1 THR 98 HG23 -0.07 -0.01 -0.20 -0.04 1.22 0.89 1ps1A1 ASP 99 H -0.07 0.69 -0.21 -0.55 8.40 8.26 1ps1A1 ASP 99 HA -0.17 -0.05 0.28 -0.75 4.63 3.93 1ps1A1 ASP 99 HB2 -0.06 0.19 0.05 -0.04 2.71 2.86 1ps1A1 ASP 99 HB3 -0.07 -0.05 0.01 -0.04 2.70 2.55 1ps1A1 GLN 100 H -0.10 0.43 -0.31 -0.55 8.47 7.95 1ps1A1 GLN 100 HA -0.09 0.03 0.44 -0.75 4.36 3.99 1ps1A1 GLN 100 HB2 -0.05 0.12 0.15 -0.04 2.15 2.33 1ps1A1 GLN 100 HB3 -0.04 -0.08 0.11 -0.04 2.02 1.97 1ps1A1 GLN 100 HG2 -0.04 -0.08 0.05 -0.04 2.40 2.28 1ps1A1 GLN 100 HG3 -0.04 0.35 0.24 -0.04 2.39 2.90 1ps1A1 GLN 100 HE21 -0.01 -0.02 0.06 -0.04 6.97 6.97 1ps1A1 GLN 100 HE22 -0.01 -0.03 0.06 -0.04 7.69 7.67 1ps1A1 VAL 101 H -0.24 0.45 -0.13 -0.55 8.24 7.76 1ps1A1 VAL 101 HA -0.22 0.06 0.67 -0.75 4.13 3.88 1ps1A1 VAL 101 HB -0.65 0.07 0.20 -0.04 2.12 1.71 1ps1A1 VAL 101 HG13 -0.72 -0.01 -0.03 -0.04 0.97 0.17 1ps1A1 VAL 101 HG23 0.15 0.01 -0.11 -0.04 0.95 0.96 1ps1A1 ALA 102 H -0.83 0.80 0.18 -0.55 8.40 8.00 1ps1A1 ALA 102 HA -0.53 -0.02 0.18 -0.75 4.34 3.22 1ps1A1 ALA 102 HB3 -0.44 -0.01 0.03 -0.04 1.41 0.95 1ps1A1 ALA 103 H -0.23 0.28 -0.83 -0.55 8.40 7.07 1ps1A1 ALA 103 HA -0.09 -0.05 0.26 -0.75 4.34 3.70 1ps1A1 ALA 103 HB3 -0.09 0.08 0.06 -0.04 1.41 1.42 1ps1A1 ALA 104 H -0.14 0.70 -0.25 -0.55 8.40 8.16 1ps1A1 ALA 104 HA -0.01 0.18 0.38 -0.75 4.34 4.13 1ps1A1 ALA 104 HB3 0.06 -0.02 0.07 -0.04 1.41 1.48 1ps1A1 LEU 105 H -0.12 0.48 -0.36 -0.55 8.37 7.83 1ps1A1 LEU 105 HA -0.17 -0.00 0.37 -0.75 4.35 3.79 1ps1A1 LEU 105 HB2 -0.10 0.13 0.03 -0.04 1.64 1.66 1ps1A1 LEU 105 HB3 -0.14 -0.09 0.05 -0.04 1.64 1.42 1ps1A1 LEU 105 HG -0.21 0.03 0.02 -0.04 1.64 1.43 1ps1A1 LEU 105 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.86 1ps1A1 LEU 105 HD23 -1.06 -0.03 -0.02 -0.04 0.89 -0.26 1ps1A1 ASP 106 H -0.02 0.54 -0.30 -0.55 8.40 8.07 1ps1A1 ASP 106 HA 0.04 0.15 0.96 -0.75 4.63 5.03 1ps1A1 ASP 106 HB2 -0.01 0.12 0.04 -0.04 2.71 2.81 1ps1A1 ASP 106 HB3 0.01 -0.09 0.09 -0.04 2.70 2.67 1ps1A1 GLY 107 H 0.04 0.42 -0.05 -0.55 8.43 8.29 1ps1A1 GLY 107 HA2 0.04 -0.03 0.28 -0.51 4.01 3.79 1ps1A1 GLY 107 HA3 0.02 0.07 0.48 -0.51 4.01 4.07 1ps1A1 PRO 108 HA 0.01 0.01 0.37 -0.51 4.44 4.32 1ps1A1 PRO 108 HB2 0.01 0.05 -0.02 -0.04 2.28 2.28 1ps1A1 PRO 108 HB3 0.02 -0.00 0.10 -0.04 2.02 2.09 1ps1A1 PRO 108 HG2 0.01 0.03 0.03 -0.04 2.03 2.06 1ps1A1 PRO 108 HG3 0.01 0.00 0.05 -0.04 2.03 2.06 1ps1A1 PRO 108 HD2 0.01 0.12 0.16 -0.04 3.68 3.94 1ps1A1 PRO 108 HD3 0.02 0.10 0.18 -0.04 3.65 3.91 1ps1A1 LEU 109 H -0.04 0.07 0.13 -0.55 8.37 7.99 1ps1A1 LEU 109 HA -0.05 0.22 0.74 -0.75 4.35 4.51 1ps1A1 LEU 109 HB2 -0.24 -0.08 0.07 -0.04 1.64 1.35 1ps1A1 LEU 109 HB3 -0.24 0.08 -0.05 -0.04 1.64 1.39 1ps1A1 LEU 109 HG -0.08 -0.03 0.01 -0.04 1.64 1.51 1ps1A1 LEU 109 HD13 -0.21 -0.01 -0.08 -0.04 0.93 0.59 1ps1A1 LEU 109 HD23 -0.09 0.02 -0.05 -0.04 0.89 0.73 1ps1A1 PRO 110 HA 0.02 0.04 0.46 -0.51 4.44 4.46 1ps1A1 PRO 110 HB2 0.02 -0.09 0.03 -0.04 2.28 2.20 1ps1A1 PRO 110 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 1ps1A1 PRO 110 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 1ps1A1 PRO 110 HG3 -0.01 0.07 0.05 -0.04 2.03 2.09 1ps1A1 PRO 110 HD2 -0.05 0.13 0.20 -0.04 3.68 3.92 1ps1A1 PRO 110 HD3 -0.02 0.20 0.17 -0.04 3.65 3.96 1ps1A1 ASP 111 H 0.06 0.12 0.18 -0.55 8.40 8.22 1ps1A1 ASP 111 HA 0.25 0.12 0.33 -0.75 4.63 4.57 1ps1A1 ASP 111 HB2 0.04 -0.04 0.05 -0.04 2.71 2.72 1ps1A1 ASP 111 HB3 0.03 0.03 0.10 -0.04 2.70 2.82 1ps1A1 THR 112 H 0.06 -0.06 -0.67 -0.55 8.28 7.06 1ps1A1 THR 112 HA 0.04 0.13 0.38 -0.75 4.39 4.19 1ps1A1 THR 112 HB 0.02 0.00 0.13 -0.04 4.32 4.43 1ps1A1 THR 112 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 1ps1A1 ALA 113 H 0.22 0.43 -0.51 -0.55 8.40 8.00 1ps1A1 ALA 113 HA 0.05 0.05 0.58 -0.75 4.34 4.26 1ps1A1 ALA 113 HB3 -0.04 -0.02 0.01 -0.04 1.41 1.32 1ps1A1 PRO 114 HA 0.05 0.14 0.33 -0.51 4.44 4.45 1ps1A1 PRO 114 HB2 0.04 -0.13 0.05 -0.04 2.28 2.20 1ps1A1 PRO 114 HB3 0.01 0.07 0.14 -0.04 2.02 2.20 1ps1A1 PRO 114 HG2 0.05 -0.08 -0.00 -0.04 2.03 1.96 1ps1A1 PRO 114 HG3 0.01 0.09 0.08 -0.04 2.03 2.16 1ps1A1 PRO 114 HD2 0.03 0.10 0.19 -0.04 3.68 3.96 1ps1A1 PRO 114 HD3 0.02 0.19 0.23 -0.04 3.65 4.05 1ps1A1 PRO 115 HA 0.10 0.14 0.55 -0.51 4.44 4.72 1ps1A1 PRO 115 HB2 -0.01 -0.00 -0.03 -0.04 2.28 2.20 1ps1A1 PRO 115 HB3 -0.05 0.32 0.18 -0.04 2.02 2.44 1ps1A1 PRO 115 HG2 -0.03 0.10 0.10 -0.04 2.03 2.16 1ps1A1 PRO 115 HG3 -0.04 0.07 0.09 -0.04 2.03 2.11 1ps1A1 PRO 115 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 1ps1A1 PRO 115 HD3 0.01 0.11 0.24 -0.04 3.65 3.97 1ps1A1 ILE 116 H 0.08 0.17 -0.10 -0.55 8.25 7.86 1ps1A1 ILE 116 HA 0.22 0.06 0.30 -0.75 4.18 4.01 1ps1A1 ILE 116 HB 0.03 0.04 0.06 -0.04 1.89 1.98 1ps1A1 ILE 116 HG12 0.07 0.06 -0.01 -0.04 1.49 1.57 1ps1A1 ILE 116 HG13 0.33 -0.02 0.01 -0.04 1.21 1.49 1ps1A1 ILE 116 HG23 0.12 0.00 -0.16 -0.04 0.93 0.85 1ps1A1 ILE 116 HD13 -0.40 0.01 -0.05 -0.04 0.88 0.40 1ps1A1 ALA 117 H 0.19 0.24 -0.66 -0.55 8.40 7.63 1ps1A1 ALA 117 HA 0.20 0.10 0.79 -0.75 4.34 4.67 1ps1A1 ALA 117 HB3 0.02 0.08 -0.07 -0.04 1.41 1.39 1ps1A1 HIS 118 H 0.31 0.37 -0.03 -0.55 8.41 8.51 1ps1A1 HIS 118 HA 0.10 0.06 0.53 -0.75 4.63 4.55 1ps1A1 HIS 118 HB2 0.05 0.11 0.15 -0.04 3.26 3.53 1ps1A1 HIS 118 HB3 0.06 -0.06 -0.02 -0.04 3.20 3.14 1ps1A1 HIS 118 HD2 0.04 -0.07 0.00 -0.04 6.97 6.89 1ps1A1 HIS 118 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 1ps1A1 GLY 119 H 0.31 0.49 -0.22 -0.55 8.43 8.45 1ps1A1 GLY 119 HA2 0.30 0.06 0.50 -0.51 4.01 4.37 1ps1A1 GLY 119 HA3 0.38 0.07 0.23 -0.51 4.01 4.18 1ps1A1 PHE 120 H 0.46 0.32 -0.28 -0.55 8.34 8.29 1ps1A1 PHE 120 HA -0.83 0.02 0.36 -0.75 4.62 3.41 1ps1A1 PHE 120 HB2 -0.41 0.10 0.15 -0.04 3.15 2.94 1ps1A1 PHE 120 HB3 -0.17 0.14 0.15 -0.04 3.06 3.14 1ps1A1 PHE 120 HD2 -1.49 0.05 -0.14 -0.04 7.28 5.67 1ps1A1 PHE 120 HE2 -2.09 0.01 -0.11 -0.04 7.38 5.15 1ps1A1 PHE 120 HZ -1.97 -0.03 -0.08 -0.04 7.32 5.20 1ps1A1 ALA 121 H 0.17 0.45 -0.30 -0.55 8.40 8.16 1ps1A1 ALA 121 HA 0.02 0.00 0.33 -0.75 4.34 3.94 1ps1A1 ALA 121 HB3 0.06 0.04 0.10 -0.04 1.41 1.57 1ps1A1 ASP 122 H 0.18 0.47 -0.33 -0.55 8.40 8.17 1ps1A1 ASP 122 HA 0.10 -0.01 0.36 -0.75 4.63 4.33 1ps1A1 ASP 122 HB2 0.28 0.07 0.12 -0.04 2.71 3.15 1ps1A1 ASP 122 HB3 0.53 0.10 0.10 -0.04 2.70 3.38 1ps1A1 ILE 123 H -0.02 0.48 -0.31 -0.55 8.25 7.85 1ps1A1 ILE 123 HA -0.23 0.00 0.36 -0.75 4.18 3.56 1ps1A1 ILE 123 HB -0.50 0.17 0.19 -0.04 1.89 1.71 1ps1A1 ILE 123 HG12 -0.52 -0.06 -0.10 -0.04 1.49 0.77 1ps1A1 ILE 123 HG13 -0.21 0.07 -0.04 -0.04 1.21 0.98 1ps1A1 ILE 123 HG23 -0.28 -0.01 -0.18 -0.04 0.93 0.42 1ps1A1 ILE 123 HD13 -0.26 -0.01 -0.16 -0.04 0.88 0.40 1ps1A1 TRP 124 H -0.31 0.66 0.03 -0.55 7.97 7.80 1ps1A1 TRP 124 HA -0.26 -0.04 0.36 -0.75 4.62 3.92 1ps1A1 TRP 124 HB2 -0.91 -0.00 0.04 -0.04 3.23 2.32 1ps1A1 TRP 124 HB3 -0.39 0.10 0.07 -0.04 3.23 2.97 1ps1A1 TRP 124 HD1 -0.09 0.11 -0.18 -0.04 7.22 7.02 1ps1A1 TRP 124 HE1 -0.02 0.09 -0.04 -0.04 10.20 10.19 1ps1A1 TRP 124 HE3 0.03 0.01 -0.04 -0.04 7.59 7.56 1ps1A1 TRP 124 HZ2 -0.03 0.03 -0.03 -0.04 7.44 7.37 1ps1A1 TRP 124 HZ3 0.01 -0.00 -0.10 -0.04 7.13 7.00 1ps1A1 TRP 124 HH2 -0.19 0.02 0.07 -0.04 7.19 7.05 1ps1A1 ARG 125 H -0.01 0.74 -0.22 -0.55 8.46 8.42 1ps1A1 ARG 125 HA -0.17 -0.03 0.27 -0.75 4.34 3.66 1ps1A1 ARG 125 HB2 0.01 0.04 0.07 -0.04 1.90 1.99 1ps1A1 ARG 125 HB3 -0.02 0.13 0.06 -0.04 1.80 1.93 1ps1A1 ARG 125 HG2 -0.06 -0.03 -0.06 -0.04 1.67 1.48 1ps1A1 ARG 125 HG3 -0.03 -0.05 0.03 -0.04 1.67 1.58 1ps1A1 ARG 125 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.09 1ps1A1 ARG 125 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1ps1A1 ARG 126 H -0.12 0.40 -0.52 -0.55 8.46 7.67 1ps1A1 ARG 126 HA -0.13 0.04 0.71 -0.75 4.34 4.20 1ps1A1 ARG 126 HB2 -0.14 0.18 0.18 -0.04 1.90 2.09 1ps1A1 ARG 126 HB3 -0.13 -0.08 0.03 -0.04 1.80 1.57 1ps1A1 ARG 126 HG2 -0.08 -0.06 -0.01 -0.04 1.67 1.48 1ps1A1 ARG 126 HG3 -0.06 0.07 -0.03 -0.04 1.67 1.61 1ps1A1 ARG 126 HD2 -0.10 -0.07 -0.03 -0.04 3.22 2.98 1ps1A1 ARG 126 HD3 -0.05 -0.07 -0.03 -0.04 3.22 3.03 1ps1A1 THR 127 H -0.18 0.39 0.06 -0.55 8.28 7.99 1ps1A1 THR 127 HA -0.09 0.02 0.29 -0.75 4.39 3.85 1ps1A1 THR 127 HB -0.23 0.00 0.10 -0.04 4.32 4.16 1ps1A1 THR 127 HG23 0.31 -0.03 -0.11 -0.04 1.22 1.35 1ps1A1 CYS 128 H -0.54 0.44 -0.21 -0.55 8.50 7.64 1ps1A1 CYS 128 HA 0.00 0.09 0.55 -0.75 4.58 4.48 1ps1A1 CYS 128 HB2 -1.24 -0.02 -0.01 -0.04 2.97 1.66 1ps1A1 CYS 128 HB3 -0.61 0.09 -0.00 -0.04 2.97 2.41 1ps1A1 GLU 129 H -0.22 0.31 -0.13 -0.55 8.60 8.01 1ps1A1 GLU 129 HA -0.12 -0.10 0.38 -0.75 4.29 3.70 1ps1A1 GLU 129 HB2 -0.13 0.27 0.23 -0.04 2.09 2.43 1ps1A1 GLU 129 HB3 -0.12 0.03 0.12 -0.04 1.99 1.99 1ps1A1 GLU 129 HG2 -0.07 -0.04 0.01 -0.04 2.34 2.20 1ps1A1 GLU 129 HG3 -0.08 -0.05 0.02 -0.04 2.34 2.19 1ps1A1 GLY 130 H -0.09 0.06 0.23 -0.55 8.43 8.09 1ps1A1 GLY 130 HA2 -0.09 -0.09 0.39 -0.51 4.01 3.71 1ps1A1 GLY 130 HA3 -0.12 0.16 0.59 -0.51 4.01 4.13 1ps1A1 MET 131 H -0.13 0.62 -0.10 -0.55 8.47 8.32 1ps1A1 MET 131 HA -0.24 0.11 0.74 -0.75 4.52 4.37 1ps1A1 MET 131 HB2 0.06 0.04 0.02 -0.04 2.15 2.23 1ps1A1 MET 131 HB3 -0.46 -0.20 0.12 -0.04 2.03 1.45 1ps1A1 MET 131 HG2 -0.38 0.15 -0.20 -0.04 2.63 2.17 1ps1A1 MET 131 HG3 -1.06 0.08 0.02 -0.04 2.56 1.56 1ps1A1 MET 131 HE3 -1.86 0.00 -0.09 -0.04 2.10 0.11 1ps1A1 THR 132 H 0.03 0.09 0.14 -0.55 8.28 7.99 1ps1A1 THR 132 HA 0.02 0.30 0.72 -0.75 4.39 4.67 1ps1A1 THR 132 HB 0.03 -0.01 0.05 -0.04 4.32 4.35 1ps1A1 THR 132 HG23 -0.00 0.04 -0.02 -0.04 1.22 1.20 1ps1A1 PRO 133 HA 0.04 0.13 0.27 -0.51 4.44 4.37 1ps1A1 PRO 133 HB2 0.01 -0.02 0.11 -0.04 2.28 2.33 1ps1A1 PRO 133 HB3 0.01 0.09 0.09 -0.04 2.02 2.18 1ps1A1 PRO 133 HG2 -0.00 0.06 0.10 -0.04 2.03 2.15 1ps1A1 PRO 133 HG3 0.00 0.11 0.13 -0.04 2.03 2.24 1ps1A1 PRO 133 HD2 0.01 0.05 0.17 -0.04 3.68 3.87 1ps1A1 PRO 133 HD3 0.01 0.25 0.29 -0.04 3.65 4.15 1ps1A1 ALA 134 H 0.04 0.11 -0.24 -0.55 8.40 7.76 1ps1A1 ALA 134 HA 0.01 0.11 0.38 -0.75 4.34 4.09 1ps1A1 ALA 134 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 1ps1A1 TRP 135 H 0.29 0.35 -0.17 -0.55 7.97 7.89 1ps1A1 TRP 135 HA -0.01 0.05 0.51 -0.75 4.62 4.42 1ps1A1 TRP 135 HB2 0.04 -0.07 0.12 -0.04 3.23 3.28 1ps1A1 TRP 135 HB3 -0.05 0.10 0.19 -0.04 3.23 3.44 1ps1A1 TRP 135 HD1 -0.30 -0.04 0.03 -0.04 7.22 6.86 1ps1A1 TRP 135 HE1 -0.20 -0.00 0.04 -0.04 10.20 10.00 1ps1A1 TRP 135 HE3 -0.15 -0.03 -0.15 -0.04 7.59 7.21 1ps1A1 TRP 135 HZ2 -0.12 0.16 -0.02 -0.04 7.44 7.42 1ps1A1 TRP 135 HZ3 -0.31 0.08 -0.25 -0.04 7.13 6.61 1ps1A1 TRP 135 HH2 -0.14 0.03 -0.11 -0.04 7.19 6.93 1ps1A1 CYS 136 H 0.22 0.51 -0.14 -0.55 8.50 8.55 1ps1A1 CYS 136 HA -0.30 0.05 0.26 -0.75 4.58 3.83 1ps1A1 CYS 136 HB2 0.11 0.03 -0.11 -0.04 2.97 2.96 1ps1A1 CYS 136 HB3 0.04 0.12 0.07 -0.04 2.97 3.17 1ps1A1 ALA 137 H -0.01 0.53 -0.16 -0.55 8.40 8.21 1ps1A1 ALA 137 HA 0.04 0.04 0.30 -0.75 4.34 3.97 1ps1A1 ALA 137 HB3 -0.01 0.01 0.07 -0.04 1.41 1.43 1ps1A1 ARG 138 H -0.23 0.39 -0.37 -0.55 8.46 7.69 1ps1A1 ARG 138 HA -0.31 0.01 0.50 -0.75 4.34 3.79 1ps1A1 ARG 138 HB2 -0.24 0.04 0.15 -0.04 1.90 1.82 1ps1A1 ARG 138 HB3 -0.56 0.12 0.14 -0.04 1.80 1.46 1ps1A1 ARG 138 HG2 -0.67 -0.01 -0.06 -0.04 1.67 0.89 1ps1A1 ARG 138 HG3 -0.29 -0.03 0.04 -0.04 1.67 1.35 1ps1A1 ARG 138 HD2 -1.00 -0.01 -0.05 -0.04 3.22 2.11 1ps1A1 ARG 138 HD3 -0.37 -0.04 -0.01 -0.04 3.22 2.76 1ps1A1 SER 139 H -0.52 0.55 -0.16 -0.55 8.46 7.79 1ps1A1 SER 139 HA -0.38 0.02 0.45 -0.75 4.49 3.83 1ps1A1 SER 139 HB2 -0.02 0.13 0.14 -0.04 3.95 4.16 1ps1A1 SER 139 HB3 -0.02 -0.04 0.01 -0.04 3.93 3.85 1ps1A1 ALA 140 H 0.08 0.59 -0.03 -0.55 8.40 8.50 1ps1A1 ALA 140 HA -0.23 -0.01 0.32 -0.75 4.34 3.66 1ps1A1 ALA 140 HB3 0.04 0.05 0.08 -0.04 1.41 1.54 1ps1A1 ARG 141 H -0.16 0.41 -0.35 -0.55 8.46 7.81 1ps1A1 ARG 141 HA -0.03 -0.01 0.41 -0.75 4.34 3.96 1ps1A1 ARG 141 HB2 -0.10 0.04 0.13 -0.04 1.90 1.93 1ps1A1 ARG 141 HB3 -0.28 0.20 0.16 -0.04 1.80 1.85 1ps1A1 ARG 141 HG2 -0.00 -0.02 -0.10 -0.04 1.67 1.50 1ps1A1 ARG 141 HG3 -0.02 -0.04 0.02 -0.04 1.67 1.58 1ps1A1 ARG 141 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.10 1ps1A1 ARG 141 HD3 -0.14 0.02 0.04 -0.04 3.22 3.10 1ps1A1 HIS 142 H -0.25 0.42 -0.36 -0.55 8.41 7.68 1ps1A1 HIS 142 HA -0.04 -0.02 0.21 -0.75 4.63 4.03 1ps1A1 HIS 142 HB2 -0.33 0.26 0.14 -0.04 3.26 3.30 1ps1A1 HIS 142 HB3 -0.27 -0.11 -0.12 -0.04 3.20 2.65 1ps1A1 HIS 142 HD2 0.00 -0.05 -0.08 -0.04 6.97 6.79 1ps1A1 HIS 142 HE1 -0.27 -0.07 -0.11 -0.04 7.75 7.26 1ps1A1 TRP 143 H 0.01 0.53 -0.04 -0.55 7.97 7.93 1ps1A1 TRP 143 HA -0.21 0.03 0.55 -0.75 4.62 4.24 1ps1A1 TRP 143 HB2 -0.29 0.10 0.15 -0.04 3.23 3.15 1ps1A1 TRP 143 HB3 -0.12 -0.03 -0.03 -0.04 3.23 3.02 1ps1A1 TRP 143 HD1 -0.96 -0.02 -0.16 -0.04 7.22 6.03 1ps1A1 TRP 143 HE1 -0.10 0.00 -0.07 -0.04 10.20 9.99 1ps1A1 TRP 143 HE3 -0.55 -0.08 0.10 -0.04 7.59 7.02 1ps1A1 TRP 143 HZ2 -0.40 0.02 -0.06 -0.04 7.44 6.95 1ps1A1 TRP 143 HZ3 -1.26 0.03 -0.02 -0.04 7.13 5.84 1ps1A1 TRP 143 HH2 -0.94 0.04 -0.05 -0.04 7.19 6.20 1ps1A1 ARG 144 H 0.15 0.69 -0.04 -0.55 8.46 8.70 1ps1A1 ARG 144 HA 0.29 -0.04 0.41 -0.75 4.34 4.25 1ps1A1 ARG 144 HB2 0.06 0.17 0.15 -0.04 1.90 2.25 1ps1A1 ARG 144 HB3 0.08 -0.08 0.07 -0.04 1.80 1.83 1ps1A1 ARG 144 HG2 0.10 -0.07 0.04 -0.04 1.67 1.70 1ps1A1 ARG 144 HG3 0.05 0.26 0.09 -0.04 1.67 2.03 1ps1A1 ARG 144 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1ps1A1 ARG 144 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.14 1ps1A1 ASN 145 H 0.10 0.36 -0.38 -0.55 8.53 8.07 1ps1A1 ASN 145 HA -0.02 0.02 0.38 -0.75 4.76 4.39 1ps1A1 ASN 145 HB2 0.16 0.11 -0.16 -0.04 2.88 2.95 1ps1A1 ASN 145 HB3 -0.17 -0.05 -0.01 -0.04 2.79 2.52 1ps1A1 ASN 145 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.96 1ps1A1 ASN 145 HD22 -0.03 -0.04 -0.05 -0.04 7.74 7.58 1ps1A1 TYR 146 H 0.17 0.34 -0.28 -0.55 8.29 7.97 1ps1A1 TYR 146 HA 0.09 0.18 0.54 -0.75 4.56 4.61 1ps1A1 TYR 146 HB2 -0.05 0.02 0.22 -0.04 3.06 3.20 1ps1A1 TYR 146 HB3 -0.12 0.20 0.32 -0.04 2.98 3.33 1ps1A1 TYR 146 HD2 -0.44 0.16 0.08 -0.04 7.15 6.91 1ps1A1 TYR 146 HE2 -0.03 0.11 -0.08 -0.04 6.85 6.82 1ps1A1 PHE 147 H -0.11 0.60 -0.03 -0.55 8.34 8.25 1ps1A1 PHE 147 HA -0.23 0.02 0.36 -0.75 4.62 4.02 1ps1A1 PHE 147 HB2 -0.01 0.11 0.16 -0.04 3.15 3.37 1ps1A1 PHE 147 HB3 -0.05 -0.08 0.02 -0.04 3.06 2.90 1ps1A1 PHE 147 HD2 -0.13 -0.02 -0.07 -0.04 7.28 7.03 1ps1A1 PHE 147 HE2 -0.65 0.01 -0.08 -0.04 7.38 6.62 1ps1A1 PHE 147 HZ -1.86 0.01 -0.08 -0.04 7.32 5.35 1ps1A1 ASP 148 H 0.11 0.64 -0.06 -0.55 8.40 8.55 1ps1A1 ASP 148 HA 0.05 -0.07 0.27 -0.75 4.63 4.13 1ps1A1 ASP 148 HB2 -0.03 0.10 0.11 -0.04 2.71 2.85 1ps1A1 ASP 148 HB3 -0.02 -0.06 0.08 -0.04 2.70 2.66 1ps1A1 GLY 149 H 0.03 0.34 -1.02 -0.55 8.43 7.24 1ps1A1 GLY 149 HA2 0.00 -0.01 0.46 -0.51 4.01 3.95 1ps1A1 GLY 149 HA3 0.10 0.04 0.28 -0.51 4.01 3.93 1ps1A1 TYR 150 H 0.21 0.43 -0.06 -0.55 8.29 8.31 1ps1A1 TYR 150 HA -0.16 0.06 0.45 -0.75 4.56 4.16 1ps1A1 TYR 150 HB2 -0.15 0.12 0.20 -0.04 3.06 3.19 1ps1A1 TYR 150 HB3 -0.43 -0.06 0.01 -0.04 2.98 2.46 1ps1A1 TYR 150 HD2 -1.00 0.02 -0.01 -0.04 7.15 6.12 1ps1A1 TYR 150 HE2 -0.20 0.07 0.01 -0.04 6.85 6.69 1ps1A1 VAL 151 H 0.07 0.39 -0.15 -0.55 8.24 7.99 1ps1A1 VAL 151 HA 0.03 -0.01 0.42 -0.75 4.13 3.81 1ps1A1 VAL 151 HB 0.03 0.09 0.15 -0.04 2.12 2.35 1ps1A1 VAL 151 HG13 0.02 0.00 -0.01 -0.04 0.97 0.94 1ps1A1 VAL 151 HG23 0.05 0.01 -0.03 -0.04 0.95 0.93 1ps1A1 ASP 152 H 0.01 0.64 -0.07 -0.55 8.40 8.43 1ps1A1 ASP 152 HA 0.00 -0.04 0.32 -0.75 4.63 4.17 1ps1A1 ASP 152 HB2 -0.01 0.18 0.15 -0.04 2.71 2.99 1ps1A1 ASP 152 HB3 -0.00 -0.05 0.11 -0.04 2.70 2.72 1ps1A1 GLU 153 H -0.03 0.30 -0.78 -0.55 8.60 7.55 1ps1A1 GLU 153 HA -0.02 0.03 0.70 -0.75 4.29 4.24 1ps1A1 GLU 153 HB2 -0.11 0.18 0.15 -0.04 2.09 2.26 1ps1A1 GLU 153 HB3 -0.14 0.12 0.20 -0.04 1.99 2.13 1ps1A1 GLU 153 HG2 -0.09 0.03 -0.03 -0.04 2.34 2.21 1ps1A1 GLU 153 HG3 -0.05 -0.07 0.08 -0.04 2.34 2.26 1ps1A1 ALA 154 H -0.02 0.47 0.15 -0.55 8.40 8.45 1ps1A1 ALA 154 HA 0.01 0.31 0.43 -0.75 4.34 4.32 1ps1A1 ALA 154 HB3 0.03 -0.06 -0.06 -0.04 1.41 1.28 1ps1A1 GLU 155 H 0.00 0.22 -0.53 -0.55 8.60 7.74 1ps1A1 GLU 155 HA 0.01 -0.04 0.42 -0.75 4.29 3.93 1ps1A1 GLU 155 HB2 0.01 -0.00 0.07 -0.04 2.09 2.12 1ps1A1 GLU 155 HB3 0.01 0.22 0.01 -0.04 1.99 2.18 1ps1A1 GLU 155 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.27 1ps1A1 GLU 155 HG3 0.01 0.00 -0.08 -0.04 2.34 2.23 1ps1A1 SER 156 H 0.01 0.42 -0.26 -0.55 8.46 8.08 1ps1A1 SER 156 HA 0.01 -0.05 0.16 -0.75 4.49 3.86 1ps1A1 SER 156 HB2 0.01 0.17 0.13 -0.04 3.95 4.22 1ps1A1 SER 156 HB3 0.02 -0.12 0.20 -0.04 3.93 3.99 1ps1A1 ARG 157 H 0.01 0.37 -0.76 -0.55 8.46 7.53 1ps1A1 ARG 157 HA 0.01 0.04 0.21 -0.75 4.34 3.85 1ps1A1 ARG 157 HB2 0.01 0.47 0.76 -0.04 1.90 3.09 1ps1A1 ARG 157 HB3 0.01 -0.08 0.16 -0.04 1.80 1.85 1ps1A1 ARG 157 HG2 0.01 -0.05 0.09 -0.04 1.67 1.67 1ps1A1 ARG 157 HG3 0.01 -0.06 0.09 -0.04 1.67 1.66 1ps1A1 ARG 157 HD2 0.01 0.06 -0.30 -0.04 3.22 2.94 1ps1A1 ARG 157 HD3 0.01 -0.07 -0.02 -0.04 3.22 3.09 1ps1A1 SER 165 HA -0.04 -0.08 0.25 -0.75 4.49 3.87 1ps1A1 SER 165 HB2 -0.01 0.10 0.07 -0.04 3.95 4.07 1ps1A1 SER 165 HB3 0.02 0.02 0.11 -0.04 3.93 4.04 1ps1A1 ALA 166 H -0.02 0.17 0.11 -0.55 8.40 8.12 1ps1A1 ALA 166 HA 0.13 0.13 0.51 -0.75 4.34 4.36 1ps1A1 ALA 166 HB3 0.09 0.02 0.09 -0.04 1.41 1.57 1ps1A1 ALA 167 H 0.04 0.14 0.03 -0.55 8.40 8.07 1ps1A1 ALA 167 HA 0.05 0.08 0.33 -0.75 4.34 4.04 1ps1A1 ALA 167 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1ps1A1 GLN 168 H 0.05 0.04 -0.76 -0.55 8.47 7.25 1ps1A1 GLN 168 HA 0.03 0.13 0.63 -0.75 4.36 4.39 1ps1A1 GLN 168 HB2 0.02 -0.06 -0.01 -0.04 2.15 2.06 1ps1A1 GLN 168 HB3 0.05 0.17 0.03 -0.04 2.02 2.23 1ps1A1 GLN 168 HG2 0.03 -0.02 0.01 -0.04 2.40 2.39 1ps1A1 GLN 168 HG3 0.02 -0.02 -0.00 -0.04 2.39 2.35 1ps1A1 GLN 168 HE21 0.03 0.04 -0.15 -0.04 6.97 6.86 1ps1A1 GLN 168 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.61 1ps1A1 TYR 169 H 0.17 0.35 -0.05 -0.55 8.29 8.20 1ps1A1 TYR 169 HA 0.01 0.07 0.44 -0.75 4.56 4.32 1ps1A1 TYR 169 HB2 0.01 0.10 0.15 -0.04 3.06 3.28 1ps1A1 TYR 169 HB3 0.02 0.02 0.29 -0.04 2.98 3.27 1ps1A1 TYR 169 HD2 0.02 0.01 -0.03 -0.04 7.15 7.12 1ps1A1 TYR 169 HE2 0.02 0.07 -0.05 -0.04 6.85 6.86 1ps1A1 LEU 170 H 0.07 0.61 0.02 -0.55 8.37 8.53 1ps1A1 LEU 170 HA -0.27 0.01 0.32 -0.75 4.35 3.66 1ps1A1 LEU 170 HB2 0.02 0.04 0.04 -0.04 1.64 1.70 1ps1A1 LEU 170 HB3 -0.03 0.02 -0.13 -0.04 1.64 1.46 1ps1A1 LEU 170 HG 0.11 -0.01 -0.01 -0.04 1.64 1.69 1ps1A1 LEU 170 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.88 1ps1A1 LEU 170 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.78 1ps1A1 ALA 171 H -0.03 0.18 -0.62 -0.55 8.40 7.38 1ps1A1 ALA 171 HA -0.03 -0.02 0.31 -0.75 4.34 3.85 1ps1A1 ALA 171 HB3 0.01 0.13 0.13 -0.04 1.41 1.63 1ps1A1 MET 172 H -0.05 0.40 -0.10 -0.55 8.47 8.17 1ps1A1 MET 172 HA 0.06 0.07 0.55 -0.75 4.52 4.45 1ps1A1 MET 172 HB2 -0.04 0.07 0.18 -0.04 2.15 2.31 1ps1A1 MET 172 HB3 -0.03 0.00 0.02 -0.04 2.03 1.98 1ps1A1 MET 172 HG2 0.02 -0.04 0.01 -0.04 2.63 2.58 1ps1A1 MET 172 HG3 0.01 -0.02 0.03 -0.04 2.56 2.55 1ps1A1 MET 172 HE3 0.02 -0.04 0.03 -0.04 2.10 2.07 1ps1A1 ARG 173 H -0.26 0.57 -0.05 -0.55 8.46 8.17 1ps1A1 ARG 173 HA -0.14 0.01 0.38 -0.75 4.34 3.84 1ps1A1 ARG 173 HB2 -0.57 0.13 0.10 -0.04 1.90 1.52 1ps1A1 ARG 173 HB3 -0.27 -0.06 -0.05 -0.04 1.80 1.37 1ps1A1 ARG 173 HG2 -0.34 0.02 0.02 -0.04 1.67 1.33 1ps1A1 ARG 173 HG3 -1.42 -0.04 -0.04 -0.04 1.67 0.12 1ps1A1 ARG 173 HD2 0.08 0.03 0.00 -0.04 3.22 3.29 1ps1A1 ARG 173 HD3 -0.07 -0.04 -0.01 -0.04 3.22 3.06 1ps1A1 ARG 174 H -0.15 0.57 -0.24 -0.55 8.46 8.09 1ps1A1 ARG 174 HA -0.13 -0.03 0.34 -0.75 4.34 3.76 1ps1A1 ARG 174 HB2 -0.30 0.19 0.04 -0.04 1.90 1.79 1ps1A1 ARG 174 HB3 -0.28 -0.08 0.03 -0.04 1.80 1.42 1ps1A1 ARG 174 HG2 -0.12 -0.12 0.00 -0.04 1.67 1.39 1ps1A1 ARG 174 HG3 -0.13 0.22 0.05 -0.04 1.67 1.77 1ps1A1 ARG 174 HD2 -0.10 0.06 -0.10 -0.04 3.22 3.04 1ps1A1 ARG 174 HD3 -0.13 -0.04 -0.01 -0.04 3.22 3.00 1ps1A1 HIS 175 H -0.01 0.36 -0.40 -0.55 8.41 7.81 1ps1A1 HIS 175 HA 0.04 0.10 0.86 -0.75 4.63 4.87 1ps1A1 HIS 175 HB2 0.03 0.11 0.18 -0.04 3.26 3.53 1ps1A1 HIS 175 HB3 0.07 0.16 0.09 -0.04 3.20 3.48 1ps1A1 HIS 175 HD2 -0.01 0.14 0.06 -0.04 6.97 7.12 1ps1A1 HIS 175 HE1 0.02 -0.06 -0.06 -0.04 7.75 7.61 1ps1A1 THR 176 H 0.10 0.25 0.07 -0.55 8.28 8.16 1ps1A1 THR 176 HA 0.34 0.10 0.44 -0.75 4.39 4.52 1ps1A1 THR 176 HB -0.15 0.00 0.02 -0.04 4.32 4.14 1ps1A1 THR 176 HG23 -0.09 0.00 -0.16 -0.04 1.22 0.93 1ps1A1 ILE 177 H 0.07 0.28 -0.26 -0.55 8.25 7.79 1ps1A1 ILE 177 HA 0.04 0.10 0.37 -0.75 4.18 3.94 1ps1A1 ILE 177 HB -0.02 0.13 0.06 -0.04 1.89 2.03 1ps1A1 ILE 177 HG12 -0.02 -0.01 -0.05 -0.04 1.49 1.36 1ps1A1 ILE 177 HG13 -0.05 -0.02 -0.06 -0.04 1.21 1.04 1ps1A1 ILE 177 HG23 -0.05 -0.12 -0.13 -0.04 0.93 0.59 1ps1A1 ILE 177 HD13 0.04 0.01 -0.02 -0.04 0.88 0.87 1ps1A1 GLY 178 H 0.13 0.25 -0.37 -0.55 8.43 7.89 1ps1A1 GLY 178 HA2 -0.18 0.03 0.21 -0.51 4.01 3.56 1ps1A1 GLY 178 HA3 -0.43 0.18 0.46 -0.51 4.01 3.71 1ps1A1 VAL 179 H -0.13 0.11 -0.26 -0.55 8.24 7.41 1ps1A1 VAL 179 HA -0.24 0.11 0.14 -0.75 4.13 3.39 1ps1A1 VAL 179 HB -0.14 -0.03 0.11 -0.04 2.12 2.03 1ps1A1 VAL 179 HG13 -0.18 -0.00 -0.20 -0.04 0.97 0.55 1ps1A1 VAL 179 HG23 -0.12 0.03 -0.01 -0.04 0.95 0.81 1ps1A1 GLN 180 H -0.18 0.17 -0.04 -0.55 8.47 7.87 1ps1A1 GLN 180 HA -0.19 0.01 0.26 -0.75 4.36 3.69 1ps1A1 GLN 180 HB2 -0.24 0.02 0.08 -0.04 2.15 1.97 1ps1A1 GLN 180 HB3 -0.32 0.10 0.01 -0.04 2.02 1.77 1ps1A1 GLN 180 HG2 -0.97 0.04 -0.06 -0.04 2.40 1.36 1ps1A1 GLN 180 HG3 -0.68 -0.02 -0.22 -0.04 2.39 1.42 1ps1A1 GLN 180 HE21 0.29 -0.00 -0.06 -0.04 6.97 7.16 1ps1A1 GLN 180 HE22 -0.02 -0.02 -0.06 -0.04 7.69 7.56 1ps1A1 PRO 181 HA -0.47 0.03 0.50 -0.51 4.44 3.98 1ps1A1 PRO 181 HB2 -0.94 0.12 -0.02 -0.04 2.28 1.39 1ps1A1 PRO 181 HB3 -2.04 -0.01 0.04 -0.04 2.02 -0.03 1ps1A1 PRO 181 HG2 -1.09 0.07 -0.02 -0.04 2.03 0.95 1ps1A1 PRO 181 HG3 -0.82 -0.00 -0.18 -0.04 2.03 0.99 1ps1A1 PRO 181 HD2 -0.35 0.27 -0.31 -0.04 3.68 3.24 1ps1A1 PRO 181 HD3 -0.32 0.04 -0.03 -0.04 3.65 3.29 1ps1A1 THR 182 H -0.19 0.37 -0.58 -0.55 8.28 7.33 1ps1A1 THR 182 HA 0.11 -0.00 0.26 -0.75 4.39 4.00 1ps1A1 THR 182 HB -0.26 0.20 0.27 -0.04 4.32 4.49 1ps1A1 THR 182 HG23 -0.52 -0.02 -0.12 -0.04 1.22 0.51 1ps1A1 VAL 183 H -0.16 0.66 0.14 -0.55 8.24 8.33 1ps1A1 VAL 183 HA -0.05 0.06 0.34 -0.75 4.13 3.72 1ps1A1 VAL 183 HB -0.08 0.07 0.11 -0.04 2.12 2.18 1ps1A1 VAL 183 HG13 -0.03 -0.03 -0.19 -0.04 0.97 0.67 1ps1A1 VAL 183 HG23 -0.17 0.04 -0.03 -0.04 0.95 0.75 1ps1A1 ASP 184 H -0.05 0.66 -0.33 -0.55 8.40 8.13 1ps1A1 ASP 184 HA 0.20 -0.08 0.22 -0.75 4.63 4.22 1ps1A1 ASP 184 HB2 -0.05 0.17 0.09 -0.04 2.71 2.88 1ps1A1 ASP 184 HB3 0.08 -0.09 0.01 -0.04 2.70 2.66 1ps1A1 LEU 185 H 0.05 0.55 -0.35 -0.55 8.37 8.06 1ps1A1 LEU 185 HA 0.03 -0.04 0.40 -0.75 4.35 3.99 1ps1A1 LEU 185 HB2 0.04 0.20 0.18 -0.04 1.64 2.02 1ps1A1 LEU 185 HB3 -0.17 0.04 0.05 -0.04 1.64 1.52 1ps1A1 LEU 185 HG -0.00 0.00 -0.02 -0.04 1.64 1.58 1ps1A1 LEU 185 HD13 -0.35 -0.01 -0.16 -0.04 0.93 0.37 1ps1A1 LEU 185 HD23 -0.06 -0.03 -0.00 -0.04 0.89 0.75 1ps1A1 ALA 186 H 0.10 0.45 -0.27 -0.55 8.40 8.14 1ps1A1 ALA 186 HA 0.12 -0.01 0.28 -0.75 4.34 3.98 1ps1A1 ALA 186 HB3 0.27 0.06 0.12 -0.04 1.41 1.82 1ps1A1 GLU 187 H -0.05 0.37 -0.21 -0.55 8.60 8.17 1ps1A1 GLU 187 HA -1.24 -0.06 0.41 -0.75 4.29 2.65 1ps1A1 GLU 187 HB2 -0.16 0.12 0.22 -0.04 2.09 2.23 1ps1A1 GLU 187 HB3 -0.68 0.19 0.17 -0.04 1.99 1.63 1ps1A1 GLU 187 HG2 -0.17 -0.12 -0.02 -0.04 2.34 1.99 1ps1A1 GLU 187 HG3 0.15 0.15 0.06 -0.04 2.34 2.66 1ps1A1 ARG 188 H -0.21 0.36 -0.00 -0.55 8.46 8.06 1ps1A1 ARG 188 HA -0.54 -0.02 0.30 -0.75 4.34 3.33 1ps1A1 ARG 188 HB2 -0.38 0.01 0.14 -0.04 1.90 1.63 1ps1A1 ARG 188 HB3 -0.13 0.02 0.20 -0.04 1.80 1.85 1ps1A1 ARG 188 HG2 -0.14 -0.07 0.01 -0.04 1.67 1.43 1ps1A1 ARG 188 HG3 -0.20 -0.03 -0.42 -0.04 1.67 0.98 1ps1A1 ARG 188 HD2 -0.38 -0.12 0.05 -0.04 3.22 2.72 1ps1A1 ARG 188 HD3 -0.21 0.31 0.04 -0.04 3.22 3.32 1ps1A1 ALA 189 H -0.20 0.78 -0.10 -0.55 8.40 8.33 1ps1A1 ALA 189 HA -0.15 -0.04 0.40 -0.75 4.34 3.80 1ps1A1 ALA 189 HB3 -0.27 -0.02 -0.05 -0.04 1.41 1.03 1ps1A1 GLY 190 H 0.09 0.56 -0.17 -0.55 8.43 8.36 1ps1A1 GLY 190 HA2 0.32 0.01 0.52 -0.51 4.01 4.36 1ps1A1 GLY 190 HA3 0.35 -0.03 0.30 -0.51 4.01 4.12 1ps1A1 ARG 191 H -0.15 0.38 -0.35 -0.55 8.46 7.80 1ps1A1 ARG 191 HA -0.19 0.05 0.27 -0.75 4.34 3.71 1ps1A1 ARG 191 HB2 0.00 0.16 0.29 -0.04 1.90 2.31 1ps1A1 ARG 191 HB3 -0.06 -0.13 0.21 -0.04 1.80 1.78 1ps1A1 ARG 191 HG2 -0.10 0.01 0.02 -0.04 1.67 1.56 1ps1A1 ARG 191 HG3 -0.06 0.15 -0.36 -0.04 1.67 1.36 1ps1A1 ARG 191 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.14 1ps1A1 ARG 191 HD3 -0.04 -0.09 0.02 -0.04 3.22 3.07 1ps1A1 PHE 192 H -0.36 0.46 0.03 -0.55 8.34 7.92 1ps1A1 PHE 192 HA -0.11 0.11 0.68 -0.75 4.62 4.54 1ps1A1 PHE 192 HB2 -0.06 -0.11 0.04 -0.04 3.15 2.99 1ps1A1 PHE 192 HB3 -0.07 0.17 -0.42 -0.04 3.06 2.69 1ps1A1 PHE 192 HD2 -0.04 0.00 -0.27 -0.04 7.28 6.93 1ps1A1 PHE 192 HE2 0.03 0.02 -0.16 -0.04 7.38 7.22 1ps1A1 PHE 192 HZ 0.04 -0.02 -0.39 -0.04 7.32 6.91 1ps1A1 GLU 193 H 0.15 0.18 0.06 -0.55 8.60 8.44 1ps1A1 GLU 193 HA -0.29 0.13 0.58 -0.75 4.29 3.96 1ps1A1 GLU 193 HB2 -0.05 -0.01 -0.00 -0.04 2.09 1.98 1ps1A1 GLU 193 HB3 -0.25 0.02 0.10 -0.04 1.99 1.83 1ps1A1 GLU 193 HG2 -0.42 0.19 -0.51 -0.04 2.34 1.55 1ps1A1 GLU 193 HG3 -0.10 -0.03 -0.14 -0.04 2.34 2.02 1ps1A1 VAL 194 H -0.04 0.14 -0.00 -0.55 8.24 7.78 1ps1A1 VAL 194 HA 0.05 0.05 0.26 -0.75 4.13 3.74 1ps1A1 VAL 194 HB -0.45 0.02 0.04 -0.04 2.12 1.69 1ps1A1 VAL 194 HG13 -0.40 -0.00 -0.16 -0.04 0.97 0.37 1ps1A1 VAL 194 HG23 -0.17 0.02 -0.07 -0.04 0.95 0.69 1ps1A1 PRO 195 HA 0.13 0.06 0.57 -0.51 4.44 4.69 1ps1A1 PRO 195 HB2 -0.02 -0.07 0.10 -0.04 2.28 2.25 1ps1A1 PRO 195 HB3 0.05 0.05 0.10 -0.04 2.02 2.17 1ps1A1 PRO 195 HG2 0.02 0.04 0.06 -0.04 2.03 2.11 1ps1A1 PRO 195 HG3 0.04 0.05 0.12 -0.04 2.03 2.20 1ps1A1 PRO 195 HD2 -0.01 0.09 0.15 -0.04 3.68 3.87 1ps1A1 PRO 195 HD3 0.03 0.14 0.16 -0.04 3.65 3.93 1ps1A1 HIS 196 H 0.43 0.18 0.19 -0.55 8.41 8.66 1ps1A1 HIS 196 HA 0.02 0.11 0.30 -0.75 4.63 4.31 1ps1A1 HIS 196 HB2 0.01 -0.01 0.12 -0.04 3.26 3.33 1ps1A1 HIS 196 HB3 -0.01 0.06 0.07 -0.04 3.20 3.28 1ps1A1 HIS 196 HD2 -0.04 0.07 -0.09 -0.04 6.97 6.87 1ps1A1 HIS 196 HE1 0.04 0.01 -0.01 -0.04 7.75 7.74 1ps1A1 ARG 197 H 0.08 0.07 -0.24 -0.55 8.46 7.82 1ps1A1 ARG 197 HA 0.01 0.11 0.22 -0.75 4.34 3.92 1ps1A1 ARG 197 HB2 0.06 0.06 0.04 -0.04 1.90 2.01 1ps1A1 ARG 197 HB3 0.07 -0.00 0.05 -0.04 1.80 1.88 1ps1A1 ARG 197 HG2 0.03 -0.15 -0.01 -0.04 1.67 1.51 1ps1A1 ARG 197 HG3 -0.09 0.05 -0.15 -0.04 1.67 1.44 1ps1A1 ARG 197 HD2 0.28 0.03 -0.01 -0.04 3.22 3.48 1ps1A1 ARG 197 HD3 0.11 -0.05 0.01 -0.04 3.22 3.25 1ps1A1 VAL 198 H -0.12 0.24 -0.37 -0.55 8.24 7.44 1ps1A1 VAL 198 HA -0.66 0.12 0.59 -0.75 4.13 3.43 1ps1A1 VAL 198 HB -0.12 0.08 0.04 -0.04 2.12 2.08 1ps1A1 VAL 198 HG13 -0.12 -0.00 -0.11 -0.04 0.97 0.70 1ps1A1 VAL 198 HG23 -0.21 -0.00 -0.07 -0.04 0.95 0.63 1ps1A1 PHE 199 H 0.02 0.48 -0.14 -0.55 8.34 8.15 1ps1A1 PHE 199 HA -0.16 0.01 0.40 -0.75 4.62 4.12 1ps1A1 PHE 199 HB2 -0.24 -0.04 -0.07 -0.04 3.15 2.77 1ps1A1 PHE 199 HB3 -0.12 0.17 0.10 -0.04 3.06 3.17 1ps1A1 PHE 199 HD2 -0.16 -0.00 -0.15 -0.04 7.28 6.93 1ps1A1 PHE 199 HE2 0.09 0.00 -0.09 -0.04 7.38 7.34 1ps1A1 PHE 199 HZ 0.07 0.01 -0.08 -0.04 7.32 7.29 1ps1A1 ASP 200 H 0.05 0.36 -0.30 -0.55 8.40 7.96 1ps1A1 ASP 200 HA -0.08 0.07 0.32 -0.75 4.63 4.19 1ps1A1 ASP 200 HB2 0.02 0.07 -0.00 -0.04 2.71 2.76 1ps1A1 ASP 200 HB3 0.04 -0.04 0.07 -0.04 2.70 2.72 1ps1A1 SER 201 H -0.19 0.32 -0.77 -0.55 8.46 7.28 1ps1A1 SER 201 HA -0.00 0.07 0.46 -0.75 4.49 4.27 1ps1A1 SER 201 HB2 0.03 -0.13 0.04 -0.04 3.95 3.85 1ps1A1 SER 201 HB3 -0.28 0.10 0.15 -0.04 3.93 3.86 1ps1A1 ALA 202 H 0.04 0.16 0.17 -0.55 8.40 8.22 1ps1A1 ALA 202 HA -0.02 0.11 0.20 -0.75 4.34 3.88 1ps1A1 ALA 202 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1ps1A1 VAL 203 H 0.01 0.04 -0.25 -0.55 8.24 7.48 1ps1A1 VAL 203 HA -0.02 0.10 0.44 -0.75 4.13 3.90 1ps1A1 VAL 203 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 1ps1A1 VAL 203 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.79 1ps1A1 VAL 203 HG23 0.01 0.00 0.01 -0.04 0.95 0.93 1ps1A1 MET 204 H -0.06 0.14 -0.07 -0.55 8.47 7.94 1ps1A1 MET 204 HA -0.02 0.03 0.32 -0.75 4.52 4.09 1ps1A1 MET 204 HB2 -0.06 -0.04 0.07 -0.04 2.15 2.09 1ps1A1 MET 204 HB3 -0.16 0.24 0.14 -0.04 2.03 2.21 1ps1A1 MET 204 HG2 -0.15 0.03 -0.04 -0.04 2.63 2.44 1ps1A1 MET 204 HG3 -0.05 -0.08 -0.16 -0.04 2.56 2.23 1ps1A1 MET 204 HE3 0.10 -0.02 0.01 -0.04 2.10 2.16 1ps1A1 SER 205 H -0.13 0.64 -0.15 -0.55 8.46 8.28 1ps1A1 SER 205 HA -0.17 0.02 0.49 -0.75 4.49 4.08 1ps1A1 SER 205 HB2 -0.12 -0.06 0.05 -0.04 3.95 3.78 1ps1A1 SER 205 HB3 -0.21 0.11 -0.00 -0.04 3.93 3.79 1ps1A1 ALA 206 H -0.04 0.38 -0.50 -0.55 8.40 7.68 1ps1A1 ALA 206 HA -0.02 0.01 0.44 -0.75 4.34 4.02 1ps1A1 ALA 206 HB3 -0.01 0.06 0.14 -0.04 1.41 1.56 1ps1A1 MET 207 H -0.01 0.37 -0.06 -0.55 8.47 8.23 1ps1A1 MET 207 HA 0.14 0.04 0.46 -0.75 4.52 4.40 1ps1A1 MET 207 HB2 0.06 0.09 0.17 -0.04 2.15 2.43 1ps1A1 MET 207 HB3 0.24 -0.03 0.03 -0.04 2.03 2.24 1ps1A1 MET 207 HG2 -0.20 0.03 0.03 -0.04 2.63 2.45 1ps1A1 MET 207 HG3 -0.05 0.05 -0.01 -0.04 2.56 2.51 1ps1A1 MET 207 HE3 -0.11 0.00 -0.02 -0.04 2.10 1.94 1ps1A1 LEU 208 H -0.01 0.61 -0.16 -0.55 8.37 8.26 1ps1A1 LEU 208 HA -0.02 0.02 0.45 -0.75 4.35 4.05 1ps1A1 LEU 208 HB2 -0.09 0.11 0.18 -0.04 1.64 1.80 1ps1A1 LEU 208 HB3 -0.07 -0.06 0.02 -0.04 1.64 1.49 1ps1A1 LEU 208 HG 0.01 0.13 0.04 -0.04 1.64 1.79 1ps1A1 LEU 208 HD13 -0.17 -0.02 -0.07 -0.04 0.93 0.63 1ps1A1 LEU 208 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 1ps1A1 GLN 209 H -0.04 0.60 -0.15 -0.55 8.47 8.34 1ps1A1 GLN 209 HA -0.06 -0.01 0.39 -0.75 4.36 3.92 1ps1A1 GLN 209 HB2 -0.04 0.05 0.13 -0.04 2.15 2.24 1ps1A1 GLN 209 HB3 -0.02 0.10 0.12 -0.04 2.02 2.18 1ps1A1 GLN 209 HG2 -0.04 -0.09 0.07 -0.04 2.40 2.30 1ps1A1 GLN 209 HG3 -0.04 -0.00 0.04 -0.04 2.39 2.34 1ps1A1 GLN 209 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1ps1A1 GLN 209 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 1ps1A1 ILE 210 H 0.00 0.39 -0.48 -0.55 8.25 7.62 1ps1A1 ILE 210 HA -0.02 0.00 0.59 -0.75 4.18 4.00 1ps1A1 ILE 210 HB 0.09 0.16 0.18 -0.04 1.89 2.28 1ps1A1 ILE 210 HG12 0.02 -0.08 0.04 -0.04 1.49 1.43 1ps1A1 ILE 210 HG13 0.03 0.12 0.03 -0.04 1.21 1.35 1ps1A1 ILE 210 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1ps1A1 ILE 210 HD13 0.08 0.04 0.00 -0.04 0.88 0.96 1ps1A1 ALA 211 H -0.05 0.43 -0.09 -0.55 8.40 8.14 1ps1A1 ALA 211 HA -0.15 0.03 0.36 -0.75 4.34 3.83 1ps1A1 ALA 211 HB3 -0.12 0.03 0.08 -0.04 1.41 1.36 1ps1A1 VAL 212 H -0.08 0.48 -0.15 -0.55 8.24 7.94 1ps1A1 VAL 212 HA -0.09 0.02 0.51 -0.75 4.13 3.81 1ps1A1 VAL 212 HB -0.08 0.09 0.18 -0.04 2.12 2.27 1ps1A1 VAL 212 HG13 -0.10 -0.00 -0.08 -0.04 0.97 0.75 1ps1A1 VAL 212 HG23 -0.11 -0.00 0.05 -0.04 0.95 0.84 1ps1A1 ASP 213 H -0.05 0.53 -0.06 -0.55 8.40 8.27 1ps1A1 ASP 213 HA -0.03 -0.03 0.32 -0.75 4.63 4.13 1ps1A1 ASP 213 HB2 -0.03 0.15 0.22 -0.04 2.71 3.00 1ps1A1 ASP 213 HB3 -0.01 -0.05 -0.06 -0.04 2.70 2.54 1ps1A1 VAL 214 H -0.06 0.66 -0.17 -0.55 8.24 8.12 1ps1A1 VAL 214 HA -0.07 -0.03 0.50 -0.75 4.13 3.77 1ps1A1 VAL 214 HB -0.10 0.18 0.16 -0.04 2.12 2.32 1ps1A1 VAL 214 HG13 -0.13 -0.01 -0.08 -0.04 0.97 0.71 1ps1A1 VAL 214 HG23 -0.10 -0.03 0.04 -0.04 0.95 0.83 1ps1A1 ASN 215 H -0.04 0.49 -0.23 -0.55 8.53 8.20 1ps1A1 ASN 215 HA 0.05 0.02 0.43 -0.75 4.76 4.50 1ps1A1 ASN 215 HB2 -0.04 0.24 0.30 -0.04 2.88 3.34 1ps1A1 ASN 215 HB3 0.01 -0.07 -0.02 -0.04 2.79 2.68 1ps1A1 ASN 215 HD21 0.02 0.37 0.17 -0.04 7.03 7.55 1ps1A1 ASN 215 HD22 -0.05 0.15 0.13 -0.04 7.74 7.93 1ps1A1 LEU 216 H -0.00 0.45 -0.11 -0.55 8.37 8.17 1ps1A1 LEU 216 HA 0.07 0.09 0.62 -0.75 4.35 4.39 1ps1A1 LEU 216 HB2 0.04 -0.04 0.08 -0.04 1.64 1.68 1ps1A1 LEU 216 HB3 -0.00 0.04 0.03 -0.04 1.64 1.67 1ps1A1 LEU 216 HG 0.00 0.16 0.02 -0.04 1.64 1.78 1ps1A1 LEU 216 HD13 0.07 -0.03 -0.19 -0.04 0.93 0.74 1ps1A1 LEU 216 HD23 -0.09 -0.01 -0.15 -0.04 0.89 0.60 1ps1A1 LEU 217 H 0.01 0.45 -0.27 -0.55 8.37 8.01 1ps1A1 LEU 217 HA 0.07 -0.02 0.57 -0.75 4.35 4.22 1ps1A1 LEU 217 HB2 -0.04 0.14 0.18 -0.04 1.64 1.88 1ps1A1 LEU 217 HB3 -0.00 -0.05 -0.00 -0.04 1.64 1.55 1ps1A1 LEU 217 HG 0.03 0.27 0.05 -0.04 1.64 1.95 1ps1A1 LEU 217 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.83 1ps1A1 LEU 217 HD23 0.11 -0.04 -0.02 -0.04 0.89 0.90 1ps1A1 LEU 218 H -0.02 0.57 -0.06 -0.55 8.37 8.32 1ps1A1 LEU 218 HA -0.09 0.01 0.38 -0.75 4.35 3.90 1ps1A1 LEU 218 HB2 0.04 0.19 0.21 -0.04 1.64 2.04 1ps1A1 LEU 218 HB3 0.19 0.04 -0.10 -0.04 1.64 1.72 1ps1A1 LEU 218 HG 0.15 0.01 -0.04 -0.04 1.64 1.73 1ps1A1 LEU 218 HD13 -0.44 -0.01 -0.02 -0.04 0.93 0.42 1ps1A1 LEU 218 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.86 1ps1A1 ASN 219 H 0.11 0.57 -0.08 -0.55 8.53 8.58 1ps1A1 ASN 219 HA 0.07 0.06 0.46 -0.75 4.76 4.60 1ps1A1 ASN 219 HB2 0.21 0.20 0.20 -0.04 2.88 3.46 1ps1A1 ASN 219 HB3 0.12 -0.05 0.20 -0.04 2.79 3.02 1ps1A1 ASN 219 HD21 0.16 -0.01 -0.10 -0.04 7.03 7.04 1ps1A1 ASN 219 HD22 0.13 -0.00 -0.25 -0.04 7.74 7.58 1ps1A1 ASP 220 H 0.08 0.57 -0.20 -0.55 8.40 8.31 1ps1A1 ASP 220 HA 0.08 0.01 0.32 -0.75 4.63 4.28 1ps1A1 ASP 220 HB2 0.11 0.23 0.20 -0.04 2.71 3.21 1ps1A1 ASP 220 HB3 0.08 -0.18 -0.02 -0.04 2.70 2.54 1ps1A1 ILE 221 H 0.03 0.41 -0.49 -0.55 8.25 7.65 1ps1A1 ILE 221 HA 0.05 -0.04 0.68 -0.75 4.18 4.11 1ps1A1 ILE 221 HB 0.10 0.19 0.20 -0.04 1.89 2.33 1ps1A1 ILE 221 HG12 0.11 -0.06 0.05 -0.04 1.49 1.55 1ps1A1 ILE 221 HG13 0.10 -0.11 -0.02 -0.04 1.21 1.13 1ps1A1 ILE 221 HG23 0.14 0.00 -0.09 -0.04 0.93 0.94 1ps1A1 ILE 221 HD13 0.25 0.01 -0.03 -0.04 0.88 1.07 1ps1A1 ALA 222 H -0.09 0.59 0.08 -0.55 8.40 8.43 1ps1A1 ALA 222 HA -0.07 0.18 0.33 -0.75 4.34 4.02 1ps1A1 ALA 222 HB3 -0.39 0.01 0.17 -0.04 1.41 1.16 1ps1A1 SER 223 H -0.01 0.45 -0.19 -0.55 8.46 8.16 1ps1A1 SER 223 HA 0.02 0.15 0.72 -0.75 4.49 4.62 1ps1A1 SER 223 HB2 0.07 -0.13 0.17 -0.04 3.95 4.02 1ps1A1 SER 223 HB3 0.08 0.06 0.06 -0.04 3.93 4.09 1ps1A1 LEU 224 H 0.01 0.63 -0.46 -0.55 8.37 8.00 1ps1A1 LEU 224 HA 0.02 -0.00 0.34 -0.75 4.35 3.96 1ps1A1 LEU 224 HB2 0.02 0.27 0.23 -0.04 1.64 2.12 1ps1A1 LEU 224 HB3 0.01 0.00 0.16 -0.04 1.64 1.77 1ps1A1 LEU 224 HG 0.01 -0.05 -0.11 -0.04 1.64 1.45 1ps1A1 LEU 224 HD13 0.02 -0.04 0.06 -0.04 0.93 0.93 1ps1A1 LEU 224 HD23 0.02 -0.00 0.04 -0.04 0.89 0.91 1ps1A1 GLU 225 H 0.01 0.27 -0.04 -0.55 8.60 8.29 1ps1A1 GLU 225 HA 0.01 0.04 0.43 -0.75 4.29 4.01 1ps1A1 GLU 225 HB2 0.00 0.07 0.04 -0.04 2.09 2.16 1ps1A1 GLU 225 HB3 0.00 -0.02 0.10 -0.04 1.99 2.03 1ps1A1 GLU 225 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.33 1ps1A1 GLU 225 HG3 0.00 -0.05 0.02 -0.04 2.34 2.26 1ps1A1 LYS 226 H 0.02 0.26 -0.34 -0.55 8.42 7.80 1ps1A1 LYS 226 HA 0.02 0.12 0.65 -0.75 4.32 4.35 1ps1A1 LYS 226 HB2 0.03 0.01 0.08 -0.04 1.87 1.95 1ps1A1 LYS 226 HB3 0.04 0.07 0.10 -0.04 1.79 1.96 1ps1A1 LYS 226 HG2 0.04 -0.02 -0.02 -0.04 1.46 1.42 1ps1A1 LYS 226 HG3 0.03 -0.02 0.03 -0.04 1.46 1.46 1ps1A1 LYS 226 HD2 0.05 0.03 0.01 -0.04 1.69 1.73 1ps1A1 LYS 226 HD3 0.07 0.02 -0.02 -0.04 1.68 1.70 1ps1A1 LYS 226 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 1ps1A1 LYS 226 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.97 1ps1A1 GLU 227 H 0.03 0.46 0.06 -0.55 8.60 8.61 1ps1A1 GLU 227 HA 0.03 0.08 0.42 -0.75 4.29 4.07 1ps1A1 GLU 227 HB2 0.03 0.08 0.04 -0.04 2.09 2.20 1ps1A1 GLU 227 HB3 0.03 -0.05 0.04 -0.04 1.99 1.96 1ps1A1 GLU 227 HG2 0.05 0.00 0.01 -0.04 2.34 2.36 1ps1A1 GLU 227 HG3 0.06 0.04 0.05 -0.04 2.34 2.45 1ps1A1 GLU 228 H 0.02 0.24 -0.44 -0.55 8.60 7.88 1ps1A1 GLU 228 HA 0.01 0.09 0.47 -0.75 4.29 4.11 1ps1A1 GLU 228 HB2 0.01 0.13 0.11 -0.04 2.09 2.30 1ps1A1 GLU 228 HB3 0.01 0.04 0.10 -0.04 1.99 2.11 1ps1A1 GLU 228 HG2 0.01 0.01 -0.25 -0.04 2.34 2.06 1ps1A1 GLU 228 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.26 1ps1A1 ALA 229 H 0.01 0.36 -0.12 -0.55 8.40 8.11 1ps1A1 ALA 229 HA 0.01 0.01 0.38 -0.75 4.34 3.99 1ps1A1 ALA 229 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 1ps1A1 ARG 230 H 0.02 0.15 -0.74 -0.55 8.46 7.33 1ps1A1 ARG 230 HA 0.01 0.18 0.88 -0.75 4.34 4.66 1ps1A1 ARG 230 HB2 0.02 -0.02 0.16 -0.04 1.90 2.02 1ps1A1 ARG 230 HB3 0.02 -0.01 0.02 -0.04 1.80 1.79 1ps1A1 ARG 230 HG2 0.02 0.12 0.06 -0.04 1.67 1.83 1ps1A1 ARG 230 HG3 0.02 -0.00 0.01 -0.04 1.67 1.66 1ps1A1 ARG 230 HD2 0.04 -0.04 -0.08 -0.04 3.22 3.10 1ps1A1 ARG 230 HD3 0.03 -0.01 0.00 -0.04 3.22 3.21 1ps1A1 GLY 231 H 0.01 0.54 -0.20 -0.55 8.43 8.24 1ps1A1 GLY 231 HA2 0.01 0.02 0.31 -0.51 4.01 3.83 1ps1A1 GLY 231 HA3 0.01 0.05 0.46 -0.51 4.01 4.01 1ps1A1 GLU 232 H 0.01 0.30 -0.16 -0.55 8.60 8.21 1ps1A1 GLU 232 HA 0.01 0.01 0.41 -0.75 4.29 3.96 1ps1A1 GLU 232 HB2 0.02 0.14 0.12 -0.04 2.09 2.33 1ps1A1 GLU 232 HB3 0.01 -0.14 -0.13 -0.04 1.99 1.70 1ps1A1 GLU 232 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 1ps1A1 GLU 232 HG3 0.02 0.06 -0.01 -0.04 2.34 2.37 1ps1A1 GLN 233 H -0.00 0.17 0.18 -0.55 8.47 8.28 1ps1A1 GLN 233 HA -0.02 0.14 0.70 -0.75 4.36 4.42 1ps1A1 GLN 233 HB2 -0.02 -0.03 0.11 -0.04 2.15 2.17 1ps1A1 GLN 233 HB3 -0.01 0.09 0.04 -0.04 2.02 2.09 1ps1A1 GLN 233 HG2 -0.00 -0.04 0.07 -0.04 2.40 2.38 1ps1A1 GLN 233 HG3 -0.01 0.00 -0.13 -0.04 2.39 2.22 1ps1A1 GLN 233 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.93 1ps1A1 GLN 233 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.66 1ps1A1 ASN 234 H -0.01 0.11 -0.24 -0.55 8.53 7.84 1ps1A1 ASN 234 HA -0.11 0.21 0.78 -0.75 4.76 4.89 1ps1A1 ASN 234 HB2 0.12 0.02 0.11 -0.04 2.88 3.09 1ps1A1 ASN 234 HB3 0.03 0.03 -0.03 -0.04 2.79 2.78 1ps1A1 ASN 234 HD21 0.05 0.04 0.01 -0.04 7.03 7.10 1ps1A1 ASN 234 HD22 0.10 0.02 0.05 -0.04 7.74 7.87 1ps1A1 ASN 235 H -0.16 0.32 -0.51 -0.55 8.53 7.63 1ps1A1 ASN 235 HA -0.13 0.23 0.79 -0.75 4.76 4.89 1ps1A1 ASN 235 HB2 -0.01 0.13 -0.15 -0.04 2.88 2.81 1ps1A1 ASN 235 HB3 -0.05 -0.03 -0.02 -0.04 2.79 2.65 1ps1A1 ASN 235 HD21 0.04 0.29 0.02 -0.04 7.03 7.33 1ps1A1 ASN 235 HD22 0.03 0.04 -0.04 -0.04 7.74 7.74 1ps1A1 MET 236 H -0.14 0.27 0.07 -0.55 8.47 8.13 1ps1A1 MET 236 HA -0.24 0.04 0.25 -0.75 4.52 3.82 1ps1A1 MET 236 HB2 0.16 0.07 0.10 -0.04 2.15 2.44 1ps1A1 MET 236 HB3 0.08 0.05 0.03 -0.04 2.03 2.15 1ps1A1 MET 236 HG2 0.16 0.06 -0.03 -0.04 2.63 2.78 1ps1A1 MET 236 HG3 0.13 -0.01 -0.10 -0.04 2.56 2.54 1ps1A1 MET 236 HE3 0.35 0.02 -0.04 -0.04 2.10 2.39 1ps1A1 VAL 237 H 0.00 0.15 -0.30 -0.55 8.24 7.55 1ps1A1 VAL 237 HA 0.08 0.07 0.32 -0.75 4.13 3.84 1ps1A1 VAL 237 HB 0.02 0.00 0.05 -0.04 2.12 2.15 1ps1A1 VAL 237 HG13 0.05 -0.01 -0.08 -0.04 0.97 0.88 1ps1A1 VAL 237 HG23 0.05 0.02 -0.03 -0.04 0.95 0.95 1ps1A1 MET 238 H -0.02 0.14 -0.11 -0.55 8.47 7.92 1ps1A1 MET 238 HA 0.01 0.01 0.35 -0.75 4.52 4.14 1ps1A1 MET 238 HB2 -0.05 -0.02 0.11 -0.04 2.15 2.15 1ps1A1 MET 238 HB3 -0.03 0.06 -0.01 -0.04 2.03 2.01 1ps1A1 MET 238 HG2 -0.01 0.23 0.04 -0.04 2.63 2.85 1ps1A1 MET 238 HG3 0.00 -0.05 0.03 -0.04 2.56 2.50 1ps1A1 MET 238 HE3 0.00 0.02 -0.08 -0.04 2.10 1.99 1ps1A1 ILE 239 H -0.10 0.58 -0.17 -0.55 8.25 8.01 1ps1A1 ILE 239 HA -0.05 0.10 0.53 -0.75 4.18 3.99 1ps1A1 ILE 239 HB -0.15 -0.01 -0.02 -0.04 1.89 1.67 1ps1A1 ILE 239 HG12 -0.12 0.11 0.06 -0.04 1.49 1.49 1ps1A1 ILE 239 HG13 -0.22 0.06 -0.01 -0.04 1.21 0.99 1ps1A1 ILE 239 HG23 -0.04 -0.00 -0.17 -0.04 0.93 0.68 1ps1A1 ILE 239 HD13 -0.56 -0.04 -0.17 -0.04 0.88 0.07 1ps1A1 LEU 240 H 0.04 0.60 -0.19 -0.55 8.37 8.28 1ps1A1 LEU 240 HA 0.11 -0.04 0.40 -0.75 4.35 4.06 1ps1A1 LEU 240 HB2 0.20 0.16 0.18 -0.04 1.64 2.13 1ps1A1 LEU 240 HB3 0.43 -0.10 0.04 -0.04 1.64 1.97 1ps1A1 LEU 240 HG 0.14 0.18 0.09 -0.04 1.64 2.02 1ps1A1 LEU 240 HD13 0.30 -0.02 -0.04 -0.04 0.93 1.14 1ps1A1 LEU 240 HD23 0.22 -0.04 -0.00 -0.04 0.89 1.03 1ps1A1 ARG 241 H 0.09 0.42 -0.31 -0.55 8.46 8.10 1ps1A1 ARG 241 HA 0.21 -0.14 0.56 -0.75 4.34 4.22 1ps1A1 ARG 241 HB2 0.06 0.14 0.07 -0.04 1.90 2.13 1ps1A1 ARG 241 HB3 0.09 0.08 0.11 -0.04 1.80 2.05 1ps1A1 ARG 241 HG2 0.16 -0.10 -0.26 -0.04 1.67 1.42 1ps1A1 ARG 241 HG3 0.11 0.32 0.00 -0.04 1.67 2.06 1ps1A1 ARG 241 HD2 0.06 -0.14 -0.06 -0.04 3.22 3.04 1ps1A1 ARG 241 HD3 0.05 0.04 -0.04 -0.04 3.22 3.23 1ps1A1 ARG 242 H 0.00 0.27 -0.26 -0.55 8.46 7.92 1ps1A1 ARG 242 HA -0.03 0.05 0.49 -0.75 4.34 4.10 1ps1A1 ARG 242 HB2 -0.02 0.06 0.18 -0.04 1.90 2.08 1ps1A1 ARG 242 HB3 -0.05 0.13 0.34 -0.04 1.80 2.18 1ps1A1 ARG 242 HG2 -0.06 0.01 -0.14 -0.04 1.67 1.44 1ps1A1 ARG 242 HG3 -0.03 -0.04 0.03 -0.04 1.67 1.58 1ps1A1 ARG 242 HD2 -0.04 0.05 0.07 -0.04 3.22 3.26 1ps1A1 ARG 242 HD3 -0.03 -0.03 0.03 -0.04 3.22 3.14 1ps1A1 GLU 243 H -0.11 0.56 0.14 -0.55 8.60 8.65 1ps1A1 GLU 243 HA -0.18 0.04 0.32 -0.75 4.29 3.71 1ps1A1 GLU 243 HB2 -0.18 0.08 0.17 -0.04 2.09 2.13 1ps1A1 GLU 243 HB3 -0.42 -0.04 0.14 -0.04 1.99 1.62 1ps1A1 GLU 243 HG2 -0.49 0.05 -0.07 -0.04 2.34 1.78 1ps1A1 GLU 243 HG3 -0.21 0.03 0.08 -0.04 2.34 2.20 1ps1A1 HIS 244 H -0.28 0.22 -0.28 -0.55 8.41 7.52 1ps1A1 HIS 244 HA -0.42 0.13 0.57 -0.75 4.63 4.15 1ps1A1 HIS 244 HB2 -1.16 0.17 0.02 -0.04 3.26 2.25 1ps1A1 HIS 244 HB3 -1.72 -0.04 -0.05 -0.04 3.20 1.34 1ps1A1 HIS 244 HD2 -0.45 0.07 0.08 -0.04 6.97 6.63 1ps1A1 HIS 244 HE1 -0.23 -0.02 -0.02 -0.04 7.75 7.43 1ps1A1 GLY 245 H -0.10 0.28 -0.38 -0.55 8.43 7.68 1ps1A1 GLY 245 HA2 -0.00 0.16 0.44 -0.51 4.01 4.11 1ps1A1 GLY 245 HA3 -0.05 0.01 0.57 -0.51 4.01 4.03 1ps1A1 TRP 246 H 0.19 0.15 0.21 -0.55 7.97 7.97 1ps1A1 TRP 246 HA 0.01 0.20 0.90 -0.75 4.62 4.97 1ps1A1 TRP 246 HB2 0.01 0.07 -0.09 -0.04 3.23 3.19 1ps1A1 TRP 246 HB3 -0.01 -0.06 -0.13 -0.04 3.23 3.00 1ps1A1 TRP 246 HD1 -0.01 0.07 0.02 -0.04 7.22 7.25 1ps1A1 TRP 246 HE1 -0.07 -0.00 -0.03 -0.04 10.20 10.06 1ps1A1 TRP 246 HE3 -0.07 -0.01 -0.19 -0.04 7.59 7.29 1ps1A1 TRP 246 HZ2 -0.27 -0.01 -0.02 -0.04 7.44 7.10 1ps1A1 TRP 246 HZ3 -0.64 -0.02 -0.04 -0.04 7.13 6.38 1ps1A1 TRP 246 HH2 -0.85 -0.02 -0.02 -0.04 7.19 6.26 1ps1A1 SER 247 H 0.15 0.11 0.18 -0.55 8.46 8.36 1ps1A1 SER 247 HA 0.08 0.19 0.54 -0.75 4.49 4.54 1ps1A1 SER 247 HB2 0.02 0.02 0.11 -0.04 3.95 4.05 1ps1A1 SER 247 HB3 0.04 0.14 0.13 -0.04 3.93 4.20 1ps1A1 LYS 248 H 0.04 0.24 0.18 -0.55 8.42 8.32 1ps1A1 LYS 248 HA 0.05 0.10 0.26 -0.75 4.32 3.98 1ps1A1 LYS 248 HB2 0.03 0.08 0.13 -0.04 1.87 2.07 1ps1A1 LYS 248 HB3 0.02 -0.00 0.11 -0.04 1.79 1.87 1ps1A1 LYS 248 HG2 0.01 0.01 -0.10 -0.04 1.46 1.34 1ps1A1 LYS 248 HG3 0.02 -0.02 0.07 -0.04 1.46 1.49 1ps1A1 LYS 248 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 1ps1A1 LYS 248 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 1ps1A1 LYS 248 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1ps1A1 LYS 248 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 1ps1A1 SER 249 H -0.02 0.02 -0.50 -0.55 8.46 7.42 1ps1A1 SER 249 HA -0.03 0.21 0.73 -0.75 4.49 4.64 1ps1A1 SER 249 HB2 -0.03 0.03 0.03 -0.04 3.95 3.94 1ps1A1 SER 249 HB3 -0.05 -0.00 0.00 -0.04 3.93 3.84 1ps1A1 ARG 250 H -0.12 0.31 0.04 -0.55 8.46 8.13 1ps1A1 ARG 250 HA -0.32 0.08 0.59 -0.75 4.34 3.93 1ps1A1 ARG 250 HB2 -0.37 -0.00 0.14 -0.04 1.90 1.62 1ps1A1 ARG 250 HB3 -0.45 0.02 0.16 -0.04 1.80 1.49 1ps1A1 ARG 250 HG2 -1.51 0.05 0.02 -0.04 1.67 0.19 1ps1A1 ARG 250 HG3 -2.64 0.04 -0.15 -0.04 1.67 -1.12 1ps1A1 ARG 250 HD2 -0.59 -0.09 0.15 -0.04 3.22 2.65 1ps1A1 ARG 250 HD3 -0.46 0.02 0.05 -0.04 3.22 2.79 1ps1A1 SER 251 H -0.07 0.33 -0.27 -0.55 8.46 7.90 1ps1A1 SER 251 HA 0.04 0.08 0.33 -0.75 4.49 4.19 1ps1A1 SER 251 HB2 0.08 0.07 -0.03 -0.04 3.95 4.03 1ps1A1 SER 251 HB3 0.15 0.01 -0.01 -0.04 3.93 4.04 1ps1A1 VAL 252 H -0.03 0.18 -0.38 -0.55 8.24 7.47 1ps1A1 VAL 252 HA 0.06 0.11 0.52 -0.75 4.13 4.07 1ps1A1 VAL 252 HB -0.02 0.04 0.14 -0.04 2.12 2.24 1ps1A1 VAL 252 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 1ps1A1 VAL 252 HG23 0.02 0.06 0.06 -0.04 0.95 1.06 1ps1A1 SER 253 H -0.08 0.43 -0.08 -0.55 8.46 8.18 1ps1A1 SER 253 HA -0.05 0.09 0.52 -0.75 4.49 4.29 1ps1A1 SER 253 HB2 -0.09 -0.02 0.06 -0.04 3.95 3.85 1ps1A1 SER 253 HB3 -0.09 0.05 0.15 -0.04 3.93 4.00 1ps1A1 HIS 254 H -0.09 0.52 -0.16 -0.55 8.41 8.13 1ps1A1 HIS 254 HA -0.08 -0.01 0.31 -0.75 4.63 4.09 1ps1A1 HIS 254 HB2 -0.43 0.01 0.11 -0.04 3.26 2.91 1ps1A1 HIS 254 HB3 -0.19 0.14 0.08 -0.04 3.20 3.19 1ps1A1 HIS 254 HD2 0.17 0.05 -0.24 -0.04 6.97 6.91 1ps1A1 HIS 254 HE1 0.16 0.00 -0.01 -0.04 7.75 7.86 1ps1A1 MET 255 H 0.09 0.29 -0.61 -0.55 8.47 7.70 1ps1A1 MET 255 HA 0.05 0.01 0.59 -0.75 4.52 4.42 1ps1A1 MET 255 HB2 0.13 0.18 0.14 -0.04 2.15 2.55 1ps1A1 MET 255 HB3 0.12 -0.01 0.01 -0.04 2.03 2.11 1ps1A1 MET 255 HG2 0.19 -0.09 -0.00 -0.04 2.63 2.69 1ps1A1 MET 255 HG3 0.20 0.30 0.07 -0.04 2.56 3.10 1ps1A1 MET 255 HE3 0.10 0.00 -0.01 -0.04 2.10 2.15 1ps1A1 GLN 256 H 0.09 0.49 -0.05 -0.55 8.47 8.46 1ps1A1 GLN 256 HA 0.77 0.04 0.43 -0.75 4.36 4.85 1ps1A1 GLN 256 HB2 0.01 0.09 0.19 -0.04 2.15 2.40 1ps1A1 GLN 256 HB3 -0.04 -0.01 0.12 -0.04 2.02 2.04 1ps1A1 GLN 256 HG2 -0.12 0.00 0.06 -0.04 2.40 2.31 1ps1A1 GLN 256 HG3 0.05 0.45 0.27 -0.04 2.39 3.12 1ps1A1 GLN 256 HE21 -0.19 -0.09 0.03 -0.04 6.97 6.68 1ps1A1 GLN 256 HE22 -0.47 0.15 0.04 -0.04 7.69 7.36 1ps1A1 ASN 257 H -0.02 0.44 -0.27 -0.55 8.53 8.14 1ps1A1 ASN 257 HA 0.01 0.02 0.45 -0.75 4.76 4.48 1ps1A1 ASN 257 HB2 -0.20 0.21 0.16 -0.04 2.88 3.01 1ps1A1 ASN 257 HB3 -0.08 -0.04 -0.04 -0.04 2.79 2.59 1ps1A1 ASN 257 HD21 -0.05 -0.03 -0.09 -0.04 7.03 6.83 1ps1A1 ASN 257 HD22 -0.05 0.00 -0.03 -0.04 7.74 7.63 1ps1A1 GLU 258 H -0.17 0.59 -0.05 -0.55 8.60 8.43 1ps1A1 GLU 258 HA -0.06 -0.03 0.37 -0.75 4.29 3.82 1ps1A1 GLU 258 HB2 -0.05 0.09 0.24 -0.04 2.09 2.33 1ps1A1 GLU 258 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.91 1ps1A1 GLU 258 HG2 -0.48 0.14 0.10 -0.04 2.34 2.05 1ps1A1 GLU 258 HG3 0.05 -0.04 0.02 -0.04 2.34 2.33 1ps1A1 VAL 259 H 0.03 0.61 -0.32 -0.55 8.24 8.01 1ps1A1 VAL 259 HA -0.04 0.01 0.39 -0.75 4.13 3.73 1ps1A1 VAL 259 HB 0.09 0.13 0.19 -0.04 2.12 2.49 1ps1A1 VAL 259 HG13 -0.20 -0.01 -0.15 -0.04 0.97 0.57 1ps1A1 VAL 259 HG23 -0.22 0.04 0.02 -0.04 0.95 0.75 1ps1A1 ARG 260 H 0.10 0.63 -0.01 -0.55 8.46 8.63 1ps1A1 ARG 260 HA 0.11 0.03 0.44 -0.75 4.34 4.17 1ps1A1 ARG 260 HB2 0.14 0.11 0.24 -0.04 1.90 2.35 1ps1A1 ARG 260 HB3 0.08 0.07 0.23 -0.04 1.80 2.14 1ps1A1 ARG 260 HG2 0.16 -0.03 -0.07 -0.04 1.67 1.69 1ps1A1 ARG 260 HG3 0.42 -0.03 0.10 -0.04 1.67 2.12 1ps1A1 ARG 260 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 1ps1A1 ARG 260 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.13 1ps1A1 ALA 261 H 0.03 0.70 -0.15 -0.55 8.40 8.43 1ps1A1 ALA 261 HA 0.04 -0.02 0.43 -0.75 4.34 4.04 1ps1A1 ALA 261 HB3 0.02 0.01 0.08 -0.04 1.41 1.47 1ps1A1 ARG 262 H 0.00 0.54 -0.18 -0.55 8.46 8.27 1ps1A1 ARG 262 HA 0.02 -0.03 0.48 -0.75 4.34 4.05 1ps1A1 ARG 262 HB2 -0.03 0.13 0.22 -0.04 1.90 2.18 1ps1A1 ARG 262 HB3 -0.01 -0.07 0.08 -0.04 1.80 1.76 1ps1A1 ARG 262 HG2 0.01 -0.09 0.02 -0.04 1.67 1.57 1ps1A1 ARG 262 HG3 0.00 0.32 0.12 -0.04 1.67 2.07 1ps1A1 ARG 262 HD2 -0.02 0.01 -0.07 -0.04 3.22 3.10 1ps1A1 ARG 262 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 1ps1A1 LEU 263 H -0.02 0.67 -0.03 -0.55 8.37 8.44 1ps1A1 LEU 263 HA -0.02 -0.01 0.43 -0.75 4.35 4.00 1ps1A1 LEU 263 HB2 -0.11 0.13 0.20 -0.04 1.64 1.82 1ps1A1 LEU 263 HB3 -0.23 -0.01 0.03 -0.04 1.64 1.39 1ps1A1 LEU 263 HG -0.22 0.16 0.11 -0.04 1.64 1.64 1ps1A1 LEU 263 HD13 -0.15 -0.03 0.03 -0.04 0.93 0.73 1ps1A1 LEU 263 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.64 1ps1A1 GLU 264 H 0.02 0.49 -0.16 -0.55 8.60 8.41 1ps1A1 GLU 264 HA 0.04 0.01 0.40 -0.75 4.29 3.99 1ps1A1 GLU 264 HB2 0.04 0.08 0.22 -0.04 2.09 2.39 1ps1A1 GLU 264 HB3 0.05 -0.08 0.06 -0.04 1.99 1.98 1ps1A1 GLU 264 HG2 0.11 0.29 0.15 -0.04 2.34 2.85 1ps1A1 GLU 264 HG3 0.07 -0.08 0.05 -0.04 2.34 2.34 1ps1A1 GLN 265 H 0.03 0.56 -0.05 -0.55 8.47 8.47 1ps1A1 GLN 265 HA 0.01 -0.07 0.28 -0.75 4.36 3.83 1ps1A1 GLN 265 HB2 0.03 0.17 0.17 -0.04 2.15 2.48 1ps1A1 GLN 265 HB3 0.02 -0.07 0.04 -0.04 2.02 1.96 1ps1A1 GLN 265 HG2 0.02 -0.08 0.05 -0.04 2.40 2.35 1ps1A1 GLN 265 HG3 0.02 0.11 0.13 -0.04 2.39 2.61 1ps1A1 GLN 265 HE21 0.02 -0.05 -0.05 -0.04 6.97 6.85 1ps1A1 GLN 265 HE22 0.02 0.14 -0.09 -0.04 7.69 7.71 1ps1A1 TYR 266 H 0.13 0.59 -0.26 -0.55 8.29 8.20 1ps1A1 TYR 266 HA -0.03 -0.05 0.37 -0.75 4.56 4.11 1ps1A1 TYR 266 HB2 -0.05 0.04 0.13 -0.04 3.06 3.14 1ps1A1 TYR 266 HB3 -0.05 0.21 0.21 -0.04 2.98 3.30 1ps1A1 TYR 266 HD2 -0.04 0.03 0.01 -0.04 7.15 7.10 1ps1A1 TYR 266 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.72 1ps1A1 LEU 267 H 0.06 0.57 -0.14 -0.55 8.37 8.31 1ps1A1 LEU 267 HA -0.15 -0.03 0.34 -0.75 4.35 3.75 1ps1A1 LEU 267 HB2 0.01 0.29 0.22 -0.04 1.64 2.13 1ps1A1 LEU 267 HB3 -0.01 -0.10 0.04 -0.04 1.64 1.53 1ps1A1 LEU 267 HG 0.11 0.13 0.13 -0.04 1.64 1.96 1ps1A1 LEU 267 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 1ps1A1 LEU 267 HD23 0.05 -0.01 0.03 -0.04 0.89 0.91 1ps1A1 LEU 268 H -0.03 0.37 -0.17 -0.55 8.37 8.00 1ps1A1 LEU 268 HA -0.03 -0.00 0.44 -0.75 4.35 4.00 1ps1A1 LEU 268 HB2 -0.01 0.07 0.19 -0.04 1.64 1.85 1ps1A1 LEU 268 HB3 -0.03 -0.01 0.05 -0.04 1.64 1.61 1ps1A1 LEU 268 HG -0.00 -0.01 0.02 -0.04 1.64 1.61 1ps1A1 LEU 268 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1ps1A1 LEU 268 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1ps1A1 LEU 269 H -0.09 0.69 0.02 -0.55 8.37 8.45 1ps1A1 LEU 269 HA -0.06 -0.06 0.38 -0.75 4.35 3.85 1ps1A1 LEU 269 HB2 -0.18 0.24 0.17 -0.04 1.64 1.83 1ps1A1 LEU 269 HB3 -0.09 -0.10 0.02 -0.04 1.64 1.43 1ps1A1 LEU 269 HG -0.04 0.22 0.02 -0.04 1.64 1.80 1ps1A1 LEU 269 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.78 1ps1A1 LEU 269 HD23 -0.02 -0.04 -0.00 -0.04 0.89 0.79 1ps1A1 GLU 270 H -0.27 0.59 -0.15 -0.55 8.60 8.22 1ps1A1 GLU 270 HA -0.18 -0.04 0.41 -0.75 4.29 3.74 1ps1A1 GLU 270 HB2 -0.35 0.11 0.15 -0.04 2.09 1.96 1ps1A1 GLU 270 HB3 -0.15 0.00 0.01 -0.04 1.99 1.81 1ps1A1 GLU 270 HG2 -0.15 -0.07 0.07 -0.04 2.34 2.15 1ps1A1 GLU 270 HG3 -0.52 -0.01 0.02 -0.04 2.34 1.80 1ps1A1 SER 271 H -0.08 0.51 -0.27 -0.55 8.46 8.07 1ps1A1 SER 271 HA -0.04 0.03 0.50 -0.75 4.49 4.23 1ps1A1 SER 271 HB2 -0.02 -0.10 0.12 -0.04 3.95 3.91 1ps1A1 SER 271 HB3 -0.04 0.08 0.17 -0.04 3.93 4.10 1ps1A1 CYS 272 H -0.05 0.42 -0.20 -0.55 8.50 8.13 1ps1A1 CYS 272 HA -0.01 0.02 0.63 -0.75 4.58 4.47 1ps1A1 CYS 272 HB2 -0.02 0.11 0.17 -0.04 2.97 3.18 1ps1A1 CYS 272 HB3 -0.01 -0.12 0.17 -0.04 2.97 2.97 1ps1A1 LEU 273 H -0.03 0.42 -0.59 -0.55 8.37 7.62 1ps1A1 LEU 273 HA 0.00 -0.06 0.09 -0.75 4.35 3.63 1ps1A1 LEU 273 HB2 -0.04 0.41 0.21 -0.04 1.64 2.19 1ps1A1 LEU 273 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 1ps1A1 LEU 273 HG 0.01 -0.05 -0.02 -0.04 1.64 1.54 1ps1A1 LEU 273 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1ps1A1 LEU 273 HD23 -0.03 0.01 0.03 -0.04 0.89 0.85 1ps1A1 PRO 274 HA 0.01 0.06 0.44 -0.51 4.44 4.44 1ps1A1 PRO 274 HB2 -0.00 0.01 0.02 -0.04 2.28 2.28 1ps1A1 PRO 274 HB3 0.00 0.01 0.06 -0.04 2.02 2.06 1ps1A1 PRO 274 HG2 -0.01 0.08 0.09 -0.04 2.03 2.15 1ps1A1 PRO 274 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1ps1A1 PRO 274 HD2 -0.01 0.28 -0.13 -0.04 3.68 3.78 1ps1A1 PRO 274 HD3 -0.02 0.17 0.04 -0.04 3.65 3.80 1ps1A1 LYS 275 H 0.00 0.29 -0.18 -0.55 8.42 7.97 1ps1A1 LYS 275 HA 0.01 0.03 0.51 -0.75 4.32 4.12 1ps1A1 LYS 275 HB2 0.00 0.07 0.15 -0.04 1.87 2.05 1ps1A1 LYS 275 HB3 0.00 0.04 0.10 -0.04 1.79 1.90 1ps1A1 LYS 275 HG2 -0.00 -0.00 0.05 -0.04 1.46 1.47 1ps1A1 LYS 275 HG3 -0.00 0.02 0.05 -0.04 1.46 1.49 1ps1A1 LYS 275 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1ps1A1 LYS 275 HD3 -0.00 -0.08 0.12 -0.04 1.68 1.67 1ps1A1 LYS 275 HE2 -0.01 0.01 0.02 -0.04 2.99 2.98 1ps1A1 LYS 275 HE3 -0.01 0.01 0.01 -0.04 2.99 2.97 1ps1A1 VAL 276 H 0.03 0.61 -0.09 -0.55 8.24 8.23 1ps1A1 VAL 276 HA 0.09 -0.04 0.27 -0.75 4.13 3.69 1ps1A1 VAL 276 HB 0.05 0.16 0.12 -0.04 2.12 2.40 1ps1A1 VAL 276 HG13 0.15 -0.03 -0.08 -0.04 0.97 0.97 1ps1A1 VAL 276 HG23 0.05 0.01 0.02 -0.04 0.95 1.00 1ps1A1 GLY 277 H 0.05 0.42 -0.38 -0.55 8.43 7.98 1ps1A1 GLY 277 HA2 0.11 -0.02 0.40 -0.51 4.01 3.99 1ps1A1 GLY 277 HA3 0.05 0.06 0.28 -0.51 4.01 3.89 1ps1A1 GLU 278 H 0.03 0.43 -0.16 -0.55 8.60 8.36 1ps1A1 GLU 278 HA 0.02 0.01 0.50 -0.75 4.29 4.06 1ps1A1 GLU 278 HB2 0.00 0.19 0.29 -0.04 2.09 2.53 1ps1A1 GLU 278 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.90 1ps1A1 GLU 278 HG2 0.00 -0.04 0.06 -0.04 2.34 2.32 1ps1A1 GLU 278 HG3 0.01 0.13 0.10 -0.04 2.34 2.53 1ps1A1 ILE 279 H -0.01 0.54 -0.01 -0.55 8.25 8.22 1ps1A1 ILE 279 HA -0.11 0.01 0.35 -0.75 4.18 3.67 1ps1A1 ILE 279 HB -0.09 0.12 0.13 -0.04 1.89 2.00 1ps1A1 ILE 279 HG12 -0.09 -0.02 0.04 -0.04 1.49 1.38 1ps1A1 ILE 279 HG13 -0.04 0.05 0.05 -0.04 1.21 1.23 1ps1A1 ILE 279 HG23 -0.45 -0.02 -0.09 -0.04 0.93 0.33 1ps1A1 ILE 279 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.74 1ps1A1 TYR 280 H 0.10 0.35 -0.45 -0.55 8.29 7.74 1ps1A1 TYR 280 HA 0.01 0.12 0.63 -0.75 4.56 4.57 1ps1A1 TYR 280 HB2 0.01 0.06 0.02 -0.04 3.06 3.11 1ps1A1 TYR 280 HB3 0.02 -0.11 0.06 -0.04 2.98 2.90 1ps1A1 TYR 280 HD2 0.01 0.17 -0.00 -0.04 7.15 7.28 1ps1A1 TYR 280 HE2 0.01 -0.05 -0.02 -0.04 6.85 6.74 1ps1A1 GLN 281 H 0.02 0.65 -0.50 -0.55 8.47 8.09 1ps1A1 GLN 281 HA 0.02 0.04 0.39 -0.75 4.36 4.06 1ps1A1 GLN 281 HB2 0.03 -0.01 0.02 -0.04 2.15 2.15 1ps1A1 GLN 281 HB3 0.01 -0.08 0.11 -0.04 2.02 2.02 1ps1A1 GLN 281 HG2 -0.01 0.13 0.04 -0.04 2.40 2.51 1ps1A1 GLN 281 HG3 -0.02 0.04 -0.24 -0.04 2.39 2.13 1ps1A1 GLN 281 HE21 -0.02 -0.07 0.00 -0.04 6.97 6.85 1ps1A1 GLN 281 HE22 -0.03 0.06 0.01 -0.04 7.69 7.69 1ps1A1 LEU 282 H 0.06 0.49 0.00 -0.55 8.37 8.38 1ps1A1 LEU 282 HA 0.06 0.03 0.54 -0.75 4.35 4.22 1ps1A1 LEU 282 HB2 0.05 0.02 0.06 -0.04 1.64 1.73 1ps1A1 LEU 282 HB3 0.04 -0.14 -0.02 -0.04 1.64 1.47 1ps1A1 LEU 282 HG 0.12 0.15 -0.04 -0.04 1.64 1.83 1ps1A1 LEU 282 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.82 1ps1A1 LEU 282 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 1ps1A1 ASP 283 H 0.03 0.02 0.21 -0.55 8.40 8.12 1ps1A1 ASP 283 HA 0.01 0.26 0.64 -0.75 4.63 4.79 1ps1A1 ASP 283 HB2 0.01 -0.04 0.23 -0.04 2.71 2.87 1ps1A1 ASP 283 HB3 0.02 0.16 0.14 -0.04 2.70 2.97 1ps1A1 THR 284 H 0.01 0.18 0.16 -0.55 8.28 8.07 1ps1A1 THR 284 HA 0.00 0.16 0.51 -0.75 4.39 4.30 1ps1A1 THR 284 HB -0.00 -0.06 0.16 -0.04 4.32 4.38 1ps1A1 THR 284 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.15 1ps1A1 ALA 285 H 0.00 0.11 -0.01 -0.55 8.40 7.95 1ps1A1 ALA 285 HA -0.01 0.13 0.38 -0.75 4.34 4.09 1ps1A1 ALA 285 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1ps1A1 GLU 286 H 0.01 0.03 -0.25 -0.55 8.60 7.85 1ps1A1 GLU 286 HA 0.02 0.08 0.40 -0.75 4.29 4.03 1ps1A1 GLU 286 HB2 0.03 0.06 0.12 -0.04 2.09 2.25 1ps1A1 GLU 286 HB3 0.03 0.05 0.06 -0.04 1.99 2.09 1ps1A1 GLU 286 HG2 0.04 0.05 0.07 -0.04 2.34 2.46 1ps1A1 GLU 286 HG3 0.02 -0.09 0.10 -0.04 2.34 2.33 1ps1A1 ARG 287 H 0.01 0.57 -0.22 -0.55 8.46 8.27 1ps1A1 ARG 287 HA 0.01 0.00 0.30 -0.75 4.34 3.90 1ps1A1 ARG 287 HB2 0.01 0.18 0.16 -0.04 1.90 2.21 1ps1A1 ARG 287 HB3 0.00 -0.01 -0.02 -0.04 1.80 1.72 1ps1A1 ARG 287 HG2 0.01 -0.04 0.03 -0.04 1.67 1.62 1ps1A1 ARG 287 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.59 1ps1A1 ARG 287 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 1ps1A1 ARG 287 HD3 0.01 -0.00 -0.06 -0.04 3.22 3.13 1ps1A1 GLU 288 H -0.01 0.30 -0.57 -0.55 8.60 7.77 1ps1A1 GLU 288 HA -0.04 0.06 0.52 -0.75 4.29 4.07 1ps1A1 GLU 288 HB2 -0.03 0.00 0.07 -0.04 2.09 2.09 1ps1A1 GLU 288 HB3 -0.03 0.16 0.20 -0.04 1.99 2.27 1ps1A1 GLU 288 HG2 -0.09 0.01 -0.25 -0.04 2.34 1.96 1ps1A1 GLU 288 HG3 -0.07 -0.04 0.01 -0.04 2.34 2.20 1ps1A1 ALA 289 H -0.02 0.60 0.17 -0.55 8.40 8.60 1ps1A1 ALA 289 HA -0.15 0.03 0.40 -0.75 4.34 3.87 1ps1A1 ALA 289 HB3 0.07 0.01 0.04 -0.04 1.41 1.50 1ps1A1 LEU 290 H 0.01 0.69 -0.18 -0.55 8.37 8.35 1ps1A1 LEU 290 HA 0.09 -0.03 0.42 -0.75 4.35 4.07 1ps1A1 LEU 290 HB2 0.02 -0.07 0.05 -0.04 1.64 1.59 1ps1A1 LEU 290 HB3 0.02 0.18 0.01 -0.04 1.64 1.80 1ps1A1 LEU 290 HG 0.04 0.04 -0.27 -0.04 1.64 1.40 1ps1A1 LEU 290 HD13 0.06 -0.03 0.02 -0.04 0.93 0.94 1ps1A1 LEU 290 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.80 1ps1A1 GLU 291 H -0.03 0.29 -0.45 -0.55 8.60 7.86 1ps1A1 GLU 291 HA -0.00 0.05 0.58 -0.75 4.29 4.16 1ps1A1 GLU 291 HB2 -0.03 0.12 0.20 -0.04 2.09 2.34 1ps1A1 GLU 291 HB3 -0.07 0.12 0.25 -0.04 1.99 2.25 1ps1A1 GLU 291 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.27 1ps1A1 GLU 291 HG3 -0.05 -0.03 -0.07 -0.04 2.34 2.15 1ps1A1 ARG 292 H -0.18 0.64 0.04 -0.55 8.46 8.40 1ps1A1 ARG 292 HA -0.25 0.02 0.36 -0.75 4.34 3.71 1ps1A1 ARG 292 HB2 -0.89 0.14 0.18 -0.04 1.90 1.29 1ps1A1 ARG 292 HB3 -1.40 0.00 -0.03 -0.04 1.80 0.33 1ps1A1 ARG 292 HG2 -0.29 -0.00 0.07 -0.04 1.67 1.41 1ps1A1 ARG 292 HG3 -0.47 -0.02 -0.02 -0.04 1.67 1.12 1ps1A1 ARG 292 HD2 -0.42 -0.05 0.03 -0.04 3.22 2.74 1ps1A1 ARG 292 HD3 -0.24 -0.01 -0.01 -0.04 3.22 2.93 1ps1A1 TYR 293 H 0.07 0.57 -0.21 -0.55 8.29 8.16 1ps1A1 TYR 293 HA 0.38 0.01 0.21 -0.75 4.56 4.41 1ps1A1 TYR 293 HB2 0.34 0.04 0.07 -0.04 3.06 3.47 1ps1A1 TYR 293 HB3 0.12 0.12 0.06 -0.04 2.98 3.23 1ps1A1 TYR 293 HD2 0.17 0.03 -0.10 -0.04 7.15 7.21 1ps1A1 TYR 293 HE2 0.10 0.05 -0.07 -0.04 6.85 6.88 1ps1A1 ARG 294 H 0.10 0.43 -0.51 -0.55 8.46 7.92 1ps1A1 ARG 294 HA 0.07 -0.03 0.45 -0.75 4.34 4.08 1ps1A1 ARG 294 HB2 0.08 0.02 0.15 -0.04 1.90 2.10 1ps1A1 ARG 294 HB3 0.03 0.19 0.25 -0.04 1.80 2.23 1ps1A1 ARG 294 HG2 0.06 -0.02 -0.14 -0.04 1.67 1.53 1ps1A1 ARG 294 HG3 0.03 -0.05 0.05 -0.04 1.67 1.66 1ps1A1 ARG 294 HD2 -0.02 -0.00 0.04 -0.04 3.22 3.20 1ps1A1 ARG 294 HD3 0.00 0.02 0.05 -0.04 3.22 3.25 1ps1A1 THR 295 H -0.02 0.51 0.01 -0.55 8.28 8.23 1ps1A1 THR 295 HA 0.02 0.13 0.77 -0.75 4.39 4.56 1ps1A1 THR 295 HB -0.01 -0.00 0.02 -0.04 4.32 4.29 1ps1A1 THR 295 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 1ps1A1 ASP 296 H -0.06 0.79 0.13 -0.55 8.40 8.71 1ps1A1 ASP 296 HA 0.00 0.21 0.97 -0.75 4.63 5.06 1ps1A1 ASP 296 HB2 -0.20 0.11 0.07 -0.04 2.71 2.66 1ps1A1 ASP 296 HB3 -0.57 0.01 0.03 -0.04 2.70 2.13 1ps1A1 ALA 297 H -0.06 0.17 -0.12 -0.55 8.40 7.84 1ps1A1 ALA 297 HA 0.04 0.27 0.97 -0.75 4.34 4.86 1ps1A1 ALA 297 HB3 -0.31 0.04 0.03 -0.04 1.41 1.13 1ps1A1 VAL 298 H -0.25 0.56 0.22 -0.55 8.24 8.21 1ps1A1 VAL 298 HA -0.16 0.09 0.56 -0.75 4.13 3.86 1ps1A1 VAL 298 HB 0.01 0.11 0.17 -0.04 2.12 2.37 1ps1A1 VAL 298 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.88 1ps1A1 VAL 298 HG23 -0.23 0.01 -0.01 -0.04 0.95 0.68 1ps1A1 ARG 299 H -0.03 0.22 -0.16 -0.55 8.46 7.94 1ps1A1 ARG 299 HA -0.11 0.07 0.56 -0.75 4.34 4.12 1ps1A1 ARG 299 HB2 0.02 0.08 0.21 -0.04 1.90 2.16 1ps1A1 ARG 299 HB3 0.01 0.02 -0.04 -0.04 1.80 1.75 1ps1A1 ARG 299 HG2 0.05 -0.06 0.05 -0.04 1.67 1.67 1ps1A1 ARG 299 HG3 0.15 0.04 0.08 -0.04 1.67 1.90 1ps1A1 ARG 299 HD2 0.06 0.02 -0.05 -0.04 3.22 3.21 1ps1A1 ARG 299 HD3 0.04 0.01 0.07 -0.04 3.22 3.30 1ps1A1 THR 300 H 0.00 0.13 -0.34 -0.55 8.28 7.52 1ps1A1 THR 300 HA 0.06 0.04 0.46 -0.75 4.39 4.19 1ps1A1 THR 300 HB 0.12 0.18 0.11 -0.04 4.32 4.69 1ps1A1 THR 300 HG23 0.11 0.02 0.03 -0.04 1.22 1.34 1ps1A1 VAL 301 H -0.09 0.30 -0.44 -0.55 8.24 7.46 1ps1A1 VAL 301 HA -0.31 0.04 0.29 -0.75 4.13 3.40 1ps1A1 VAL 301 HB -0.31 0.14 0.10 -0.04 2.12 2.01 1ps1A1 VAL 301 HG13 -0.19 0.04 -0.17 -0.04 0.97 0.61 1ps1A1 VAL 301 HG23 -0.74 -0.02 0.02 -0.04 0.95 0.17 1ps1A1 ILE 302 H -0.09 0.24 -0.51 -0.55 8.25 7.34 1ps1A1 ILE 302 HA -0.08 0.08 0.63 -0.75 4.18 4.06 1ps1A1 ILE 302 HB -0.18 0.12 0.21 -0.04 1.89 2.00 1ps1A1 ILE 302 HG12 -0.21 -0.02 0.05 -0.04 1.49 1.28 1ps1A1 ILE 302 HG13 -0.41 0.03 0.09 -0.04 1.21 0.87 1ps1A1 ILE 302 HG23 -0.23 -0.03 -0.13 -0.04 0.93 0.50 1ps1A1 ILE 302 HD13 -0.31 -0.03 -0.02 -0.04 0.88 0.48 1ps1A1 ARG 303 H -0.02 0.69 0.10 -0.55 8.46 8.68 1ps1A1 ARG 303 HA 0.04 0.02 0.51 -0.75 4.34 4.16 1ps1A1 ARG 303 HB2 -0.01 -0.04 -0.04 -0.04 1.90 1.77 1ps1A1 ARG 303 HB3 0.02 0.13 0.05 -0.04 1.80 1.95 1ps1A1 ARG 303 HG2 0.06 0.03 -0.20 -0.04 1.67 1.51 1ps1A1 ARG 303 HG3 0.11 -0.11 -0.32 -0.04 1.67 1.31 1ps1A1 ARG 303 HD2 0.03 0.04 -0.59 -0.04 3.22 2.66 1ps1A1 ARG 303 HD3 0.07 -0.14 -0.16 -0.04 3.22 2.94 1ps1A1 GLY 304 H 0.11 0.64 0.04 -0.55 8.43 8.68 1ps1A1 GLY 304 HA2 0.00 -0.02 0.37 -0.51 4.01 3.85 1ps1A1 GLY 304 HA3 0.03 0.17 0.14 -0.51 4.01 3.83 1ps1A1 SER 305 H 0.24 0.28 -0.52 -0.55 8.46 7.91 1ps1A1 SER 305 HA -0.10 0.01 0.33 -0.75 4.49 3.98 1ps1A1 SER 305 HB2 0.21 -0.04 -0.01 -0.04 3.95 4.07 1ps1A1 SER 305 HB3 0.30 0.02 0.07 -0.04 3.93 4.27 1ps1A1 TYR 306 H 0.24 0.32 -0.13 -0.55 8.29 8.17 1ps1A1 TYR 306 HA 0.17 0.02 0.43 -0.75 4.56 4.43 1ps1A1 TYR 306 HB2 0.04 -0.01 0.09 -0.04 3.06 3.13 1ps1A1 TYR 306 HB3 0.05 0.12 0.15 -0.04 2.98 3.27 1ps1A1 TYR 306 HD2 0.08 0.02 -0.09 -0.04 7.15 7.12 1ps1A1 TYR 306 HE2 0.25 -0.01 -0.02 -0.04 6.85 7.03 1ps1A1 ASP 307 H 0.20 0.60 -0.12 -0.55 8.40 8.53 1ps1A1 ASP 307 HA -0.00 0.01 0.39 -0.75 4.63 4.27 1ps1A1 ASP 307 HB2 0.08 0.13 0.08 -0.04 2.71 2.96 1ps1A1 ASP 307 HB3 0.05 -0.04 -0.09 -0.04 2.70 2.58 1ps1A1 TRP 308 H 0.18 0.43 -0.30 -0.55 7.97 7.74 1ps1A1 TRP 308 HA -0.13 -0.06 0.40 -0.75 4.62 4.08 1ps1A1 TRP 308 HB2 -0.26 0.07 0.08 -0.04 3.23 3.08 1ps1A1 TRP 308 HB3 -0.31 0.20 0.16 -0.04 3.23 3.24 1ps1A1 TRP 308 HD1 -0.15 -0.08 -0.12 -0.04 7.22 6.83 1ps1A1 TRP 308 HE1 -0.14 0.10 0.10 -0.04 10.20 10.21 1ps1A1 TRP 308 HE3 -0.82 0.06 -0.05 -0.04 7.59 6.74 1ps1A1 TRP 308 HZ2 -0.15 0.14 -0.10 -0.04 7.44 7.30 1ps1A1 TRP 308 HZ3 -0.11 -0.04 -0.03 -0.04 7.13 6.91 1ps1A1 TRP 308 HH2 -0.06 -0.07 -0.04 -0.04 7.19 6.98 1ps1A1 HIS 309 H 0.14 0.59 0.01 -0.55 8.41 8.60 1ps1A1 HIS 309 HA -0.35 0.29 0.49 -0.75 4.63 4.31 1ps1A1 HIS 309 HB2 0.04 0.03 0.11 -0.04 3.26 3.39 1ps1A1 HIS 309 HB3 -0.03 -0.07 0.15 -0.04 3.20 3.20 1ps1A1 HIS 309 HD2 -0.19 0.35 0.06 -0.04 6.97 7.15 1ps1A1 HIS 309 HE1 0.26 -0.09 -0.04 -0.04 7.75 7.84 1ps1A1 ARG 310 H -0.09 0.18 -1.37 -0.55 8.46 6.63 1ps1A1 ARG 310 HA -0.12 0.02 0.85 -0.75 4.34 4.34 1ps1A1 ARG 310 HB2 -0.13 0.30 0.17 -0.04 1.90 2.20 1ps1A1 ARG 310 HB3 -0.11 -0.13 0.25 -0.04 1.80 1.77 1ps1A1 ARG 310 HG2 -0.21 -0.07 -0.02 -0.04 1.67 1.33 1ps1A1 ARG 310 HG3 -0.48 0.25 -0.04 -0.04 1.67 1.35 1ps1A1 ARG 310 HD2 -0.24 -0.02 0.00 -0.04 3.22 2.92 1ps1A1 ARG 310 HD3 -0.12 -0.05 0.04 -0.04 3.22 3.06 1ps1A1 SER 311 H -0.20 0.30 -0.38 -0.55 8.46 7.63 1ps1A1 SER 311 HA -0.12 -0.07 0.29 -0.75 4.49 3.84 1ps1A1 SER 311 HB2 -0.10 -0.12 0.04 -0.04 3.95 3.73 1ps1A1 SER 311 HB3 -0.08 0.02 0.39 -0.04 3.93 4.22 1ps1A1 SER 312 H -0.39 0.28 0.12 -0.55 8.46 7.92 1ps1A1 SER 312 HA -0.31 0.06 0.65 -0.75 4.49 4.13 1ps1A1 SER 312 HB2 -0.73 0.06 0.06 -0.04 3.95 3.30 1ps1A1 SER 312 HB3 -0.30 0.03 0.08 -0.04 3.93 3.71 1ps1A1 GLY 313 H -0.39 0.09 -0.03 -0.55 8.43 7.55 1ps1A1 GLY 313 HA2 -0.28 0.05 0.24 -0.51 4.01 3.51 1ps1A1 GLY 313 HA3 -0.87 0.08 0.19 -0.51 4.01 2.90