============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 14 1.000 13.268 38.860 25.646 -99.200 -91.000 PHE 15 1.000 10.041 41.290 18.329 -99.200 -91.000 TYR 32 0.840 2.419 55.160 2.548 -99.200 -91.000 HIS 35 0.900 16.787 52.744 -0.810 -99.200 -91.000 TYR 44 0.840 6.098 38.081 20.717 -99.200 -91.000 TYR 47 0.840 9.854 38.714 30.486 -99.200 -91.000 TYR 56 0.840 18.967 25.252 35.702 -99.200 -91.000 HIS 62 0.900 6.125 28.367 16.318 -99.200 -91.000 TRP 71 1.040 4.293 26.173 22.794 -99.200 -91.000 TRP6 71 1.020 4.783 23.856 22.876 -99.200 -91.000 TRP 81 1.040 1.583 20.997 27.989 -99.200 -91.000 TRP6 81 1.020 3.217 19.814 26.768 -99.200 -91.000 TYR 84 0.840 0.057 21.579 34.842 -99.200 -91.000 PHE 85 1.000 5.472 23.328 30.838 -99.200 -91.000 TYR 90 0.840 9.571 23.859 36.009 -99.200 -91.000 TYR 93 0.840 12.255 33.753 29.497 -99.200 -91.000 PHE 127 1.000 2.725 22.965 3.863 -99.200 -91.000 HIS 131 0.900 -9.631 23.533 7.556 -99.200 -91.000 TRP 135 1.040 -8.660 13.741 10.812 -99.200 -91.000 TRP6 135 1.020 -10.284 14.882 12.099 -99.200 -91.000 PHE 138 1.000 -1.995 18.916 13.449 -99.200 -91.000 PHE 140 1.000 -6.128 16.159 15.330 -99.200 -91.000 TYR 144 0.840 -11.640 16.792 7.177 -99.200 -91.000 PHE 148 1.000 -6.346 6.665 14.736 -99.200 -91.000 PHE 153 1.000 -6.993 18.443 18.775 -99.200 -91.000 TRP 162 1.040 -9.828 22.785 10.959 -99.200 -91.000 TRP6 162 1.020 -8.091 21.166 11.169 -99.200 -91.000 TRP 169 1.040 6.227 33.481 5.011 -99.200 -91.000 TRP6 169 1.020 7.005 35.204 3.574 -99.200 -91.000 HIS 198 0.900 4.523 19.879 18.162 -99.200 -91.000 TYR 204 0.840 13.897 25.052 14.287 -99.200 -91.000 PHE 206 1.000 17.879 16.951 20.067 -99.200 -91.000 PHE 245 1.000 8.442 10.069 18.289 -99.200 -91.000 HIS 248 0.900 -4.436 5.414 17.574 -99.200 -91.000 PHE 252 1.000 -1.661 7.920 11.176 -99.200 -91.000 TRP 255 1.040 3.584 11.244 12.472 -99.200 -91.000 TRP6 255 1.020 5.161 12.769 13.378 -99.200 -91.000 HIS 263 0.900 12.657 3.725 20.890 -99.200 -91.000 PHE 265 1.000 19.268 11.929 19.816 -99.200 -91.000 HIS 287 0.900 -2.643 2.876 26.095 -99.200 -91.000 HIS 291 0.900 3.121 16.244 15.521 -99.200 -91.000 TRP 309 1.040 13.824 13.154 31.505 -99.200 -91.000 TRP6 309 1.020 14.768 15.081 30.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wkwA1 THR 8 HA 0.04 -0.03 0.18 -0.75 4.39 3.83 2wkwA1 THR 8 HB 0.01 -0.04 0.01 -0.04 4.32 4.26 2wkwA1 THR 8 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 2wkwA1 PRO 9 HA 0.06 -0.00 0.50 -0.51 4.44 4.49 2wkwA1 PRO 9 HB2 0.10 0.01 0.07 -0.04 2.28 2.42 2wkwA1 PRO 9 HB3 0.07 0.06 0.07 -0.04 2.02 2.18 2wkwA1 PRO 9 HG2 0.26 0.01 0.04 -0.04 2.03 2.30 2wkwA1 PRO 9 HG3 0.18 0.05 0.03 -0.04 2.03 2.25 2wkwA1 PRO 9 HD2 0.22 0.02 0.12 -0.04 3.68 4.01 2wkwA1 PRO 9 HD3 0.24 0.10 0.12 -0.04 3.65 4.08 2wkwA1 ALA 10 H 0.03 0.06 0.21 -0.55 8.40 8.15 2wkwA1 ALA 10 HA 0.02 0.14 0.69 -0.75 4.34 4.44 2wkwA1 ALA 10 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 2wkwA1 GLY 11 H 0.01 0.02 0.13 -0.55 8.43 8.05 2wkwA1 GLY 11 HA2 0.01 -0.05 0.33 -0.51 4.01 3.79 2wkwA1 GLY 11 HA3 0.01 0.12 0.38 -0.51 4.01 4.02 2wkwA1 PRO 12 HA 0.01 0.05 0.36 -0.51 4.44 4.35 2wkwA1 PRO 12 HB2 0.00 0.04 -0.05 -0.04 2.28 2.24 2wkwA1 PRO 12 HB3 0.00 -0.01 0.08 -0.04 2.02 2.06 2wkwA1 PRO 12 HG2 0.00 0.05 0.00 -0.04 2.03 2.05 2wkwA1 PRO 12 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 2wkwA1 PRO 12 HD2 0.01 0.13 0.20 -0.04 3.68 3.98 2wkwA1 PRO 12 HD3 0.01 0.06 0.17 -0.04 3.65 3.85 2wkwA1 LEU 13 H 0.01 0.16 0.15 -0.55 8.37 8.14 2wkwA1 LEU 13 HA 0.01 0.21 0.84 -0.75 4.35 4.65 2wkwA1 LEU 13 HB2 0.02 0.13 -0.09 -0.04 1.64 1.66 2wkwA1 LEU 13 HB3 0.01 -0.07 0.05 -0.04 1.64 1.59 2wkwA1 LEU 13 HG 0.01 -0.02 -0.47 -0.04 1.64 1.12 2wkwA1 LEU 13 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 2wkwA1 LEU 13 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 2wkwA1 THR 14 H 0.00 0.24 0.10 -0.55 8.28 8.08 2wkwA1 THR 14 HA 0.00 0.15 0.89 -0.75 4.39 4.68 2wkwA1 THR 14 HB -0.00 -0.00 0.07 -0.04 4.32 4.35 2wkwA1 THR 14 HG23 -0.00 0.00 -0.14 -0.04 1.22 1.04 2wkwA1 LEU 15 H -0.00 0.22 0.13 -0.55 8.37 8.18 2wkwA1 LEU 15 HA 0.01 0.16 0.94 -0.75 4.35 4.71 2wkwA1 LEU 15 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.61 2wkwA1 LEU 15 HB3 -0.01 0.07 -0.06 -0.04 1.64 1.61 2wkwA1 LEU 15 HG -0.00 0.01 -0.24 -0.04 1.64 1.36 2wkwA1 LEU 15 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.80 2wkwA1 LEU 15 HD23 0.01 0.03 -0.27 -0.04 0.89 0.62 2wkwA1 SER 16 H 0.01 0.32 0.09 -0.55 8.46 8.33 2wkwA1 SER 16 HA 0.01 0.05 0.60 -0.75 4.49 4.39 2wkwA1 SER 16 HB2 0.01 -0.11 -0.05 -0.04 3.95 3.75 2wkwA1 SER 16 HB3 0.02 0.15 -0.16 -0.04 3.93 3.90 2wkwA1 GLY 17 H 0.03 0.35 0.11 -0.55 8.43 8.38 2wkwA1 GLY 17 HA2 0.03 0.13 0.45 -0.51 4.01 4.11 2wkwA1 GLY 17 HA3 0.10 0.05 0.29 -0.51 4.01 3.95 2wkwA1 GLN 18 H -0.03 0.30 0.20 -0.55 8.47 8.39 2wkwA1 GLN 18 HA -0.41 0.19 0.49 -0.75 4.36 3.88 2wkwA1 GLN 18 HB2 -0.23 0.07 0.23 -0.04 2.15 2.18 2wkwA1 GLN 18 HB3 -0.12 0.01 0.09 -0.04 2.02 1.96 2wkwA1 GLN 18 HG2 -0.06 -0.03 -0.06 -0.04 2.40 2.21 2wkwA1 GLN 18 HG3 -0.11 0.01 -0.10 -0.04 2.39 2.15 2wkwA1 GLN 18 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.84 2wkwA1 GLN 18 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.56 2wkwA1 GLY 19 H -1.10 0.62 0.38 -0.55 8.43 7.78 2wkwA1 GLY 19 HA2 -0.22 0.04 0.35 -0.51 4.01 3.67 2wkwA1 GLY 19 HA3 -0.28 0.09 0.55 -0.51 4.01 3.87 2wkwA1 SER 20 H 0.07 0.31 0.28 -0.55 8.46 8.57 2wkwA1 SER 20 HA -0.26 0.35 1.08 -0.75 4.49 4.90 2wkwA1 SER 20 HB2 0.06 -0.03 0.04 -0.04 3.95 3.98 2wkwA1 SER 20 HB3 -0.13 0.02 0.08 -0.04 3.93 3.86 2wkwA1 PHE 21 H -0.63 0.63 0.43 -0.55 8.34 8.22 2wkwA1 PHE 21 HA 0.12 0.07 0.52 -0.75 4.62 4.57 2wkwA1 PHE 21 HB2 0.10 0.00 0.16 -0.04 3.15 3.36 2wkwA1 PHE 21 HB3 0.10 0.10 -0.02 -0.04 3.06 3.21 2wkwA1 PHE 21 HD2 0.14 0.04 -0.41 -0.04 7.28 7.01 2wkwA1 PHE 21 HE2 0.04 -0.00 -0.21 -0.04 7.38 7.16 2wkwA1 PHE 21 HZ 0.13 0.03 -0.17 -0.04 7.32 7.27 2wkwA1 PHE 22 H 0.49 0.22 0.20 -0.55 8.34 8.69 2wkwA1 PHE 22 HA 0.06 0.35 1.02 -0.75 4.62 5.30 2wkwA1 PHE 22 HB2 0.12 -0.01 0.01 -0.04 3.15 3.24 2wkwA1 PHE 22 HB3 0.10 0.01 -0.15 -0.04 3.06 2.98 2wkwA1 PHE 22 HD2 0.12 -0.05 -0.34 -0.04 7.28 6.96 2wkwA1 PHE 22 HE2 0.14 0.02 -0.12 -0.04 7.38 7.39 2wkwA1 PHE 22 HZ 0.11 0.07 -0.02 -0.04 7.32 7.43 2wkwA1 VAL 23 H 0.21 0.45 0.27 -0.55 8.24 8.62 2wkwA1 VAL 23 HA 0.19 0.18 0.94 -0.75 4.13 4.69 2wkwA1 VAL 23 HB 0.12 -0.06 0.13 -0.04 2.12 2.26 2wkwA1 VAL 23 HG13 0.09 0.05 -0.05 -0.04 0.97 1.01 2wkwA1 VAL 23 HG23 0.24 0.03 -0.17 -0.04 0.95 1.01 2wkwA1 GLY 24 H 0.10 0.17 0.12 -0.55 8.43 8.27 2wkwA1 GLY 24 HA2 0.06 0.09 0.32 -0.51 4.01 3.96 2wkwA1 GLY 24 HA3 0.07 0.03 0.33 -0.51 4.01 3.93 2wkwA1 GLY 25 H 0.05 0.11 0.01 -0.55 8.43 8.05 2wkwA1 GLY 25 HA2 0.03 0.07 0.27 -0.51 4.01 3.87 2wkwA1 GLY 25 HA3 0.03 0.14 0.75 -0.51 4.01 4.41 2wkwA1 ARG 26 H 0.01 0.54 0.38 -0.55 8.46 8.83 2wkwA1 ARG 26 HA 0.01 0.13 0.63 -0.75 4.34 4.35 2wkwA1 ARG 26 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 2wkwA1 ARG 26 HB3 0.01 0.04 -0.08 -0.04 1.80 1.73 2wkwA1 ARG 26 HG2 0.01 0.04 0.06 -0.04 1.67 1.74 2wkwA1 ARG 26 HG3 0.01 0.00 -0.25 -0.04 1.67 1.38 2wkwA1 ARG 26 HD2 0.01 0.04 -0.04 -0.04 3.22 3.19 2wkwA1 ARG 26 HD3 0.01 0.01 -0.05 -0.04 3.22 3.16 2wkwA1 ASP 27 H 0.00 0.16 0.14 -0.55 8.40 8.16 2wkwA1 ASP 27 HA -0.01 0.31 0.99 -0.75 4.63 5.16 2wkwA1 ASP 27 HB2 -0.00 0.00 0.12 -0.04 2.71 2.78 2wkwA1 ASP 27 HB3 -0.01 -0.01 -0.05 -0.04 2.70 2.59 2wkwA1 VAL 28 H -0.02 0.72 0.39 -0.55 8.24 8.78 2wkwA1 VAL 28 HA -0.00 0.00 0.85 -0.75 4.13 4.23 2wkwA1 VAL 28 HB -0.01 0.00 0.07 -0.04 2.12 2.14 2wkwA1 VAL 28 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 2wkwA1 VAL 28 HG23 0.00 -0.01 -0.19 -0.04 0.95 0.72 2wkwA1 THR 29 H -0.01 0.22 0.14 -0.55 8.28 8.09 2wkwA1 THR 29 HA -0.08 0.24 0.94 -0.75 4.39 4.72 2wkwA1 THR 29 HB 0.01 -0.00 0.12 -0.04 4.32 4.41 2wkwA1 THR 29 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.04 2wkwA1 SER 30 H -0.13 0.77 0.43 -0.55 8.46 8.99 2wkwA1 SER 30 HA 0.01 0.18 0.94 -0.75 4.49 4.86 2wkwA1 SER 30 HB2 -0.01 0.01 -0.11 -0.04 3.95 3.80 2wkwA1 SER 30 HB3 -0.04 0.10 0.05 -0.04 3.93 4.01 2wkwA1 GLU 31 H 0.04 0.16 0.15 -0.55 8.60 8.40 2wkwA1 GLU 31 HA 0.12 0.17 0.88 -0.75 4.29 4.71 2wkwA1 GLU 31 HB2 0.05 0.02 0.02 -0.04 2.09 2.15 2wkwA1 GLU 31 HB3 0.07 0.04 0.11 -0.04 1.99 2.17 2wkwA1 GLU 31 HG2 0.08 -0.04 -0.08 -0.04 2.34 2.26 2wkwA1 GLU 31 HG3 0.07 0.05 -0.02 -0.04 2.34 2.39 2wkwA1 THR 32 H 0.03 -0.05 -0.10 -0.55 8.28 7.61 2wkwA1 THR 32 HA 0.04 0.30 0.91 -0.75 4.39 4.88 2wkwA1 THR 32 HB 0.03 0.00 0.01 -0.04 4.32 4.32 2wkwA1 THR 32 HG23 0.03 -0.00 -0.24 -0.04 1.22 0.97 2wkwA1 LEU 33 H 0.02 0.76 0.03 -0.55 8.37 8.64 2wkwA1 LEU 33 HA 0.01 -0.03 0.33 -0.75 4.35 3.91 2wkwA1 LEU 33 HB2 0.01 0.17 -0.06 -0.04 1.64 1.72 2wkwA1 LEU 33 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.53 2wkwA1 LEU 33 HG -0.02 0.05 -0.08 -0.04 1.64 1.55 2wkwA1 LEU 33 HD13 -0.04 0.03 -0.33 -0.04 0.93 0.55 2wkwA1 LEU 33 HD23 -0.02 -0.03 -0.10 -0.04 0.89 0.70 2wkwA1 SER 34 H 0.03 0.19 -0.23 -0.55 8.46 7.91 2wkwA1 SER 34 HA 0.01 0.00 0.68 -0.75 4.49 4.43 2wkwA1 SER 34 HB2 0.04 0.00 -0.31 -0.04 3.95 3.65 2wkwA1 SER 34 HB3 0.07 0.00 -0.35 -0.04 3.93 3.61 2wkwA1 LEU 35 H 0.02 0.13 0.12 -0.55 8.37 8.09 2wkwA1 LEU 35 HA 0.03 0.25 0.78 -0.75 4.35 4.65 2wkwA1 LEU 35 HB2 0.02 -0.03 -0.01 -0.04 1.64 1.58 2wkwA1 LEU 35 HB3 0.02 0.07 0.08 -0.04 1.64 1.77 2wkwA1 LEU 35 HG 0.02 -0.08 -0.09 -0.04 1.64 1.45 2wkwA1 LEU 35 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2wkwA1 LEU 35 HD23 0.02 0.03 -0.09 -0.04 0.89 0.80 2wkwA1 SER 36 H 0.06 -0.06 -0.02 -0.55 8.46 7.90 2wkwA1 SER 36 HA 0.06 0.23 0.47 -0.75 4.49 4.48 2wkwA1 SER 36 HB2 0.08 0.01 0.07 -0.04 3.95 4.07 2wkwA1 SER 36 HB3 0.20 -0.08 0.09 -0.04 3.93 4.10 2wkwA1 PRO 37 HA 0.03 0.16 0.51 -0.51 4.44 4.62 2wkwA1 PRO 37 HB2 0.01 0.01 -0.04 -0.04 2.28 2.23 2wkwA1 PRO 37 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 2wkwA1 PRO 37 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 2wkwA1 PRO 37 HG3 0.02 0.10 0.07 -0.04 2.03 2.19 2wkwA1 PRO 37 HD2 0.05 0.02 0.21 -0.04 3.68 3.91 2wkwA1 PRO 37 HD3 0.04 0.20 0.25 -0.04 3.65 4.11 2wkwA1 LYS 38 H 0.06 0.01 -0.17 -0.55 8.42 7.78 2wkwA1 LYS 38 HA -0.08 0.11 0.44 -0.75 4.32 4.03 2wkwA1 LYS 38 HB2 0.02 -0.05 0.03 -0.04 1.87 1.82 2wkwA1 LYS 38 HB3 -0.23 0.03 0.01 -0.04 1.79 1.56 2wkwA1 LYS 38 HG2 0.06 -0.07 0.07 -0.04 1.46 1.49 2wkwA1 LYS 38 HG3 0.10 0.01 0.02 -0.04 1.46 1.56 2wkwA1 LYS 38 HD2 0.01 0.01 -0.00 -0.04 1.69 1.68 2wkwA1 LYS 38 HD3 -0.04 0.03 0.00 -0.04 1.68 1.63 2wkwA1 LYS 38 HE2 -0.01 -0.01 -0.18 -0.04 2.99 2.75 2wkwA1 LYS 38 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2wkwA1 TYR 39 H 0.25 -0.03 -0.21 -0.55 8.29 7.76 2wkwA1 TYR 39 HA 0.01 0.13 0.54 -0.75 4.56 4.49 2wkwA1 TYR 39 HB2 0.01 -0.11 -0.01 -0.04 3.06 2.91 2wkwA1 TYR 39 HB3 0.01 0.08 -0.11 -0.04 2.98 2.92 2wkwA1 TYR 39 HD2 0.01 -0.04 -0.03 -0.04 7.15 7.05 2wkwA1 TYR 39 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 2wkwA1 ASP 40 H 0.09 0.12 0.10 -0.55 8.40 8.16 2wkwA1 ASP 40 HA 0.06 0.07 0.33 -0.75 4.63 4.34 2wkwA1 ASP 40 HB2 0.04 0.02 0.13 -0.04 2.71 2.87 2wkwA1 ASP 40 HB3 0.07 0.04 0.14 -0.04 2.70 2.91 2wkwA1 ALA 41 H 0.07 0.23 0.18 -0.55 8.40 8.34 2wkwA1 ALA 41 HA 0.05 -0.12 0.40 -0.75 4.34 3.92 2wkwA1 ALA 41 HB3 0.06 0.05 0.07 -0.04 1.41 1.55 2wkwA1 HIS 42 H 0.14 0.04 -0.17 -0.55 8.41 7.88 2wkwA1 HIS 42 HA 0.02 0.33 0.98 -0.75 4.63 5.21 2wkwA1 HIS 42 HB2 0.01 0.01 0.09 -0.04 3.26 3.33 2wkwA1 HIS 42 HB3 0.01 -0.04 0.10 -0.04 3.20 3.23 2wkwA1 HIS 42 HD2 0.01 -0.03 -0.20 -0.04 6.97 6.71 2wkwA1 HIS 42 HE1 0.01 -0.02 -0.08 -0.04 7.75 7.61 2wkwA1 GLY 43 H -0.43 0.51 0.36 -0.55 8.43 8.33 2wkwA1 GLY 43 HA2 -0.28 0.04 0.36 -0.51 4.01 3.61 2wkwA1 GLY 43 HA3 -0.12 0.12 0.39 -0.51 4.01 3.88 2wkwA1 THR 44 H -0.08 0.22 0.19 -0.55 8.28 8.06 2wkwA1 THR 44 HA -0.08 0.30 1.08 -0.75 4.39 4.95 2wkwA1 THR 44 HB -0.04 0.01 0.09 -0.04 4.32 4.34 2wkwA1 THR 44 HG23 -0.02 -0.01 -0.20 -0.04 1.22 0.95 2wkwA1 VAL 45 H -0.04 0.55 0.38 -0.55 8.24 8.58 2wkwA1 VAL 45 HA -0.04 0.21 0.90 -0.75 4.13 4.45 2wkwA1 VAL 45 HB -0.04 0.07 0.07 -0.04 2.12 2.18 2wkwA1 VAL 45 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.76 2wkwA1 VAL 45 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 2wkwA1 THR 46 H -0.05 0.21 0.18 -0.55 8.28 8.07 2wkwA1 THR 46 HA -0.03 0.31 1.03 -0.75 4.39 4.95 2wkwA1 THR 46 HB -0.07 -0.02 0.11 -0.04 4.32 4.30 2wkwA1 THR 46 HG23 -0.03 -0.01 -0.14 -0.04 1.22 1.00 2wkwA1 VAL 47 H -0.02 0.69 0.40 -0.55 8.24 8.76 2wkwA1 VAL 47 HA -0.04 0.22 0.84 -0.75 4.13 4.39 2wkwA1 VAL 47 HB -0.02 0.00 0.01 -0.04 2.12 2.06 2wkwA1 VAL 47 HG13 -0.04 0.00 -0.39 -0.04 0.97 0.50 2wkwA1 VAL 47 HG23 0.00 0.02 -0.11 -0.04 0.95 0.82 2wkwA1 ASP 48 H -0.01 0.40 0.19 -0.55 8.40 8.43 2wkwA1 ASP 48 HA 0.03 0.00 0.36 -0.75 4.63 4.27 2wkwA1 ASP 48 HB2 0.02 0.18 0.20 -0.04 2.71 3.07 2wkwA1 ASP 48 HB3 0.03 -0.02 0.15 -0.04 2.70 2.81 2wkwA1 GLN 49 H 0.03 0.02 -0.52 -0.55 8.47 7.46 2wkwA1 GLN 49 HA 0.12 0.21 0.25 -0.75 4.36 4.18 2wkwA1 GLN 49 HB2 0.24 0.03 -0.21 -0.04 2.15 2.16 2wkwA1 GLN 49 HB3 0.05 0.08 -0.15 -0.04 2.02 1.96 2wkwA1 GLN 49 HG2 0.12 -0.12 -0.18 -0.04 2.40 2.18 2wkwA1 GLN 49 HG3 -0.29 0.05 -0.14 -0.04 2.39 1.97 2wkwA1 GLN 49 HE21 -0.12 0.34 -0.02 -0.04 6.97 7.13 2wkwA1 GLN 49 HE22 -0.27 0.01 -0.01 -0.04 7.69 7.37 2wkwA1 MET 50 H 0.21 0.55 0.24 -0.55 8.47 8.93 2wkwA1 MET 50 HA 0.17 0.14 0.80 -0.75 4.52 4.89 2wkwA1 MET 50 HB2 0.09 -0.04 -0.00 -0.04 2.15 2.16 2wkwA1 MET 50 HB3 0.09 -0.01 0.17 -0.04 2.03 2.24 2wkwA1 MET 50 HG2 0.02 0.11 -0.32 -0.04 2.63 2.40 2wkwA1 MET 50 HG3 0.09 0.13 -0.02 -0.04 2.56 2.72 2wkwA1 MET 50 HE3 0.04 0.01 -0.22 -0.04 2.10 1.88 2wkwA1 TYR 51 H 0.21 0.17 0.10 -0.55 8.29 8.22 2wkwA1 TYR 51 HA -1.09 0.16 0.64 -0.75 4.56 3.51 2wkwA1 TYR 51 HB2 -0.17 0.08 -0.09 -0.04 3.06 2.84 2wkwA1 TYR 51 HB3 -0.07 -0.13 0.14 -0.04 2.98 2.88 2wkwA1 TYR 51 HD2 -0.47 -0.07 -0.09 -0.04 7.15 6.48 2wkwA1 TYR 51 HE2 -0.09 -0.00 -0.09 -0.04 6.85 6.63 2wkwA1 VAL 52 H -1.07 0.59 0.38 -0.55 8.24 7.58 2wkwA1 VAL 52 HA -0.45 0.17 0.84 -0.75 4.13 3.93 2wkwA1 VAL 52 HB -1.42 -0.02 0.01 -0.04 2.12 0.65 2wkwA1 VAL 52 HG13 -0.11 -0.01 -0.28 -0.04 0.97 0.53 2wkwA1 VAL 52 HG23 -0.21 0.03 -0.30 -0.04 0.95 0.43 2wkwA1 ARG 53 H -0.37 0.72 0.30 -0.55 8.46 8.56 2wkwA1 ARG 53 HA -0.39 0.23 1.13 -0.75 4.34 4.56 2wkwA1 ARG 53 HB2 -0.20 -0.07 0.05 -0.04 1.90 1.64 2wkwA1 ARG 53 HB3 -0.10 -0.03 0.20 -0.04 1.80 1.83 2wkwA1 ARG 53 HG2 -0.02 -0.08 -0.05 -0.04 1.67 1.47 2wkwA1 ARG 53 HG3 -0.14 0.06 -0.21 -0.04 1.67 1.34 2wkwA1 ARG 53 HD2 -0.20 0.28 0.04 -0.04 3.22 3.30 2wkwA1 ARG 53 HD3 -0.01 -0.08 -0.02 -0.04 3.22 3.08 2wkwA1 TYR 54 H -0.36 0.74 0.36 -0.55 8.29 8.49 2wkwA1 TYR 54 HA -0.40 0.37 1.27 -0.75 4.56 5.04 2wkwA1 TYR 54 HB2 -1.08 0.10 0.00 -0.04 3.06 2.03 2wkwA1 TYR 54 HB3 -0.78 -0.05 -0.11 -0.04 2.98 2.00 2wkwA1 TYR 54 HD2 -0.03 0.01 -0.36 -0.04 7.15 6.73 2wkwA1 TYR 54 HE2 0.15 -0.01 -0.31 -0.04 6.85 6.63 2wkwA1 GLN 55 H -0.12 0.55 0.38 -0.55 8.47 8.73 2wkwA1 GLN 55 HA -0.10 0.21 0.81 -0.75 4.36 4.53 2wkwA1 GLN 55 HB2 -0.03 -0.03 0.10 -0.04 2.15 2.15 2wkwA1 GLN 55 HB3 -0.02 0.02 0.04 -0.04 2.02 2.02 2wkwA1 GLN 55 HG2 -0.12 0.05 0.17 -0.04 2.40 2.46 2wkwA1 GLN 55 HG3 -0.12 -0.05 -0.41 -0.04 2.39 1.77 2wkwA1 GLN 55 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.83 2wkwA1 GLN 55 HE22 -0.05 0.02 -0.02 -0.04 7.69 7.60 2wkwA1 ILE 56 H 0.03 0.71 0.29 -0.55 8.25 8.73 2wkwA1 ILE 56 HA 0.06 0.00 0.96 -0.75 4.18 4.44 2wkwA1 ILE 56 HB 0.09 0.00 0.14 -0.04 1.89 2.07 2wkwA1 ILE 56 HG12 0.11 0.00 -0.18 -0.04 1.49 1.38 2wkwA1 ILE 56 HG13 0.27 0.00 -0.38 -0.04 1.21 1.06 2wkwA1 ILE 56 HG23 0.04 0.04 -0.07 -0.04 0.93 0.90 2wkwA1 ILE 56 HD13 0.08 0.01 -0.13 -0.04 0.88 0.79 2wkwA1 PRO 57 HA 0.01 0.13 0.70 -0.51 4.44 4.76 2wkwA1 PRO 57 HB2 -0.01 0.17 0.03 -0.04 2.28 2.43 2wkwA1 PRO 57 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 2wkwA1 PRO 57 HG2 -0.02 0.07 -0.27 -0.04 2.03 1.77 2wkwA1 PRO 57 HG3 0.01 0.04 -0.52 -0.04 2.03 1.52 2wkwA1 PRO 57 HD2 0.04 0.05 0.09 -0.04 3.68 3.81 2wkwA1 PRO 57 HD3 0.05 0.25 -0.06 -0.04 3.65 3.85 2wkwA1 GLN 58 H -0.01 0.23 0.14 -0.55 8.47 8.28 2wkwA1 GLN 58 HA -0.01 0.03 0.57 -0.75 4.36 4.20 2wkwA1 GLN 58 HB2 -0.02 0.06 0.04 -0.04 2.15 2.19 2wkwA1 GLN 58 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.01 2wkwA1 GLN 58 HG2 -0.00 0.00 -0.08 -0.04 2.40 2.28 2wkwA1 GLN 58 HG3 -0.00 0.03 -0.11 -0.04 2.39 2.26 2wkwA1 GLN 58 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.89 2wkwA1 GLN 58 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.61 2wkwA1 ARG 59 H -0.02 0.07 0.14 -0.55 8.46 8.10 2wkwA1 ARG 59 HA -0.04 0.00 0.30 -0.75 4.34 3.85 2wkwA1 ARG 59 HB2 -0.04 0.00 -0.21 -0.04 1.90 1.60 2wkwA1 ARG 59 HB3 -0.05 0.00 0.13 -0.04 1.80 1.83 2wkwA1 ARG 59 HG2 -0.03 0.02 0.03 -0.04 1.67 1.65 2wkwA1 ARG 59 HG3 -0.03 -0.10 0.00 -0.04 1.67 1.51 2wkwA1 ARG 59 HD2 -0.03 0.00 -0.03 -0.04 3.22 3.11 2wkwA1 ARG 59 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 2wkwA1 ALA 60 H -0.03 -0.00 -0.21 -0.55 8.40 7.61 2wkwA1 ALA 60 HA -0.07 0.17 0.22 -0.75 4.34 3.90 2wkwA1 ALA 60 HB3 -0.01 0.00 0.02 -0.04 1.41 1.38 2wkwA1 LYS 61 H -0.20 0.65 0.36 -0.55 8.42 8.68 2wkwA1 LYS 61 HA -0.18 0.04 0.58 -0.75 4.32 4.01 2wkwA1 LYS 61 HB2 -0.46 0.01 0.08 -0.04 1.87 1.46 2wkwA1 LYS 61 HB3 -0.26 -0.11 0.11 -0.04 1.79 1.48 2wkwA1 LYS 61 HG2 -0.28 -0.05 0.08 -0.04 1.46 1.17 2wkwA1 LYS 61 HG3 -0.37 0.14 0.12 -0.04 1.46 1.31 2wkwA1 LYS 61 HD2 -1.86 -0.03 -0.12 -0.04 1.69 -0.36 2wkwA1 LYS 61 HD3 -0.61 -0.06 -0.00 -0.04 1.68 0.96 2wkwA1 LYS 61 HE2 -0.37 0.15 0.11 -0.04 2.99 2.84 2wkwA1 LYS 61 HE3 -0.39 -0.03 0.03 -0.04 2.99 2.56 2wkwA1 ARG 62 H -0.20 0.08 0.14 -0.55 8.46 7.92 2wkwA1 ARG 62 HA -0.24 0.06 0.27 -0.75 4.34 3.69 2wkwA1 ARG 62 HB2 -0.31 -0.04 0.13 -0.04 1.90 1.64 2wkwA1 ARG 62 HB3 -0.52 -0.03 0.13 -0.04 1.80 1.34 2wkwA1 ARG 62 HG2 -0.71 -0.02 0.00 -0.04 1.67 0.91 2wkwA1 ARG 62 HG3 -1.70 0.08 -0.27 -0.04 1.67 -0.26 2wkwA1 ARG 62 HD2 -0.30 0.04 0.12 -0.04 3.22 3.04 2wkwA1 ARG 62 HD3 -0.24 -0.08 0.05 -0.04 3.22 2.90 2wkwA1 TYR 63 H -0.09 0.00 -0.17 -0.55 8.29 7.49 2wkwA1 TYR 63 HA 0.00 0.41 0.90 -0.75 4.56 5.12 2wkwA1 TYR 63 HB2 0.04 -0.09 0.02 -0.04 3.06 2.98 2wkwA1 TYR 63 HB3 0.01 -0.02 -0.13 -0.04 2.98 2.80 2wkwA1 TYR 63 HD2 -0.02 0.08 -0.08 -0.04 7.15 7.08 2wkwA1 TYR 63 HE2 -0.03 0.14 0.04 -0.04 6.85 6.96 2wkwA1 PRO 64 HA 0.21 0.09 0.68 -0.51 4.44 4.91 2wkwA1 PRO 64 HB2 0.11 -0.07 -0.18 -0.04 2.28 2.10 2wkwA1 PRO 64 HB3 0.39 -0.08 -0.13 -0.04 2.02 2.17 2wkwA1 PRO 64 HG2 0.01 0.02 0.01 -0.04 2.03 2.03 2wkwA1 PRO 64 HG3 0.15 -0.00 0.00 -0.04 2.03 2.14 2wkwA1 PRO 64 HD2 0.09 0.33 0.38 -0.04 3.68 4.43 2wkwA1 PRO 64 HD3 0.06 0.39 0.28 -0.04 3.65 4.34 2wkwA1 ILE 65 H 0.16 0.64 0.32 -0.55 8.25 8.81 2wkwA1 ILE 65 HA -0.00 0.21 1.00 -0.75 4.18 4.64 2wkwA1 ILE 65 HB 0.02 -0.06 0.09 -0.04 1.89 1.89 2wkwA1 ILE 65 HG12 -0.27 0.04 -0.11 -0.04 1.49 1.10 2wkwA1 ILE 65 HG13 -0.13 0.07 -0.10 -0.04 1.21 1.00 2wkwA1 ILE 65 HG23 -0.09 -0.03 -0.18 -0.04 0.93 0.59 2wkwA1 ILE 65 HD13 -1.28 -0.02 -0.07 -0.04 0.88 -0.53 2wkwA1 THR 66 H -0.01 0.91 0.33 -0.55 8.28 8.97 2wkwA1 THR 66 HA 0.08 0.18 1.06 -0.75 4.39 4.95 2wkwA1 THR 66 HB -0.02 0.01 0.14 -0.04 4.32 4.41 2wkwA1 THR 66 HG23 0.02 -0.02 -0.15 -0.04 1.22 1.03 2wkwA1 LEU 67 H -0.09 0.62 0.35 -0.55 8.37 8.70 2wkwA1 LEU 67 HA -0.44 0.00 0.87 -0.75 4.35 4.02 2wkwA1 LEU 67 HB2 -0.55 0.00 0.16 -0.04 1.64 1.21 2wkwA1 LEU 67 HB3 -2.15 0.00 -0.02 -0.04 1.64 -0.57 2wkwA1 LEU 67 HG -0.36 0.00 -0.17 -0.04 1.64 1.07 2wkwA1 LEU 67 HD13 0.01 0.01 -0.17 -0.04 0.93 0.74 2wkwA1 LEU 67 HD23 -0.57 0.00 -0.12 -0.04 0.89 0.17 2wkwA1 ILE 68 H -0.11 0.67 0.35 -0.55 8.25 8.60 2wkwA1 ILE 68 HA 0.12 0.05 0.86 -0.75 4.18 4.47 2wkwA1 ILE 68 HB 0.07 -0.02 0.14 -0.04 1.89 2.04 2wkwA1 ILE 68 HG12 0.04 -0.02 -0.22 -0.04 1.49 1.26 2wkwA1 ILE 68 HG13 -0.01 -0.07 -0.58 -0.04 1.21 0.51 2wkwA1 ILE 68 HG23 0.05 0.01 -0.08 -0.04 0.93 0.86 2wkwA1 ILE 68 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.68 2wkwA1 HIS 69 H 0.21 0.12 0.10 -0.55 8.41 8.29 2wkwA1 HIS 69 HA 0.35 0.05 0.31 -0.75 4.63 4.58 2wkwA1 HIS 69 HB2 0.01 -0.02 -0.04 -0.04 3.26 3.17 2wkwA1 HIS 69 HB3 0.18 0.01 -0.10 -0.04 3.20 3.25 2wkwA1 HIS 69 HD2 0.22 0.26 -0.04 -0.04 6.97 7.37 2wkwA1 HIS 69 HE1 0.14 0.00 0.02 -0.04 7.75 7.86 2wkwA1 GLY 70 H 0.26 0.08 0.08 -0.55 8.43 8.30 2wkwA1 GLY 70 HA2 0.03 0.01 0.73 -0.51 4.01 4.27 2wkwA1 GLY 70 HA3 0.05 -0.04 0.45 -0.51 4.01 3.96 2wkwA1 CYS 71 H 0.09 -0.02 0.23 -0.55 8.50 8.25 2wkwA1 CYS 71 HA 0.17 0.10 0.53 -0.75 4.58 4.63 2wkwA1 CYS 71 HB2 0.12 -0.00 0.16 -0.04 2.97 3.21 2wkwA1 CYS 71 HB3 0.07 -0.05 0.19 -0.04 2.97 3.13 2wkwA1 CYS 72 H 0.18 0.12 0.20 -0.55 8.50 8.46 2wkwA1 CYS 72 HA 0.14 0.32 0.42 -0.75 4.58 4.71 2wkwA1 CYS 72 HB2 0.18 0.17 -0.27 -0.04 2.97 3.02 2wkwA1 CYS 72 HB3 0.14 -0.03 0.14 -0.04 2.97 3.18 2wkwA1 LEU 73 H 0.07 0.19 -0.33 -0.55 8.37 7.76 2wkwA1 LEU 73 HA -0.02 0.28 0.84 -0.75 4.35 4.70 2wkwA1 LEU 73 HB2 0.01 -0.04 -0.19 -0.04 1.64 1.37 2wkwA1 LEU 73 HB3 -0.11 -0.06 0.10 -0.04 1.64 1.52 2wkwA1 LEU 73 HG 0.14 0.05 -0.47 -0.04 1.64 1.33 2wkwA1 LEU 73 HD13 0.09 -0.04 -0.08 -0.04 0.93 0.86 2wkwA1 LEU 73 HD23 0.04 0.02 -0.06 -0.04 0.89 0.86 2wkwA1 THR 74 H -0.18 0.19 0.18 -0.55 8.28 7.92 2wkwA1 THR 74 HA -0.91 0.23 0.89 -0.75 4.39 3.85 2wkwA1 THR 74 HB -0.08 -0.10 0.24 -0.04 4.32 4.34 2wkwA1 THR 74 HG23 -0.07 0.04 -0.12 -0.04 1.22 1.03 2wkwA1 GLY 75 H 0.08 0.19 0.22 -0.55 8.43 8.37 2wkwA1 GLY 75 HA2 0.44 0.07 0.47 -0.51 4.01 4.48 2wkwA1 GLY 75 HA3 0.28 0.17 0.28 -0.51 4.01 4.23 2wkwA1 MET 76 H -0.01 0.04 -0.31 -0.55 8.47 7.64 2wkwA1 MET 76 HA 0.00 0.05 0.44 -0.75 4.52 4.26 2wkwA1 MET 76 HB2 -0.02 0.01 0.06 -0.04 2.15 2.15 2wkwA1 MET 76 HB3 -0.06 -0.04 0.01 -0.04 2.03 1.89 2wkwA1 MET 76 HG2 -0.04 0.06 -0.05 -0.04 2.63 2.56 2wkwA1 MET 76 HG3 -0.08 0.05 -0.28 -0.04 2.56 2.22 2wkwA1 MET 76 HE3 -0.05 0.04 -0.08 -0.04 2.10 1.97 2wkwA1 THR 77 H -0.20 0.43 -0.37 -0.55 8.28 7.59 2wkwA1 THR 77 HA -0.38 0.04 0.32 -0.75 4.39 3.61 2wkwA1 THR 77 HB -1.16 -0.03 0.03 -0.04 4.32 3.13 2wkwA1 THR 77 HG23 -1.44 -0.02 -0.19 -0.04 1.22 -0.47 2wkwA1 TRP 78 H -0.11 0.40 -0.40 -0.55 7.97 7.31 2wkwA1 TRP 78 HA -0.22 0.10 0.45 -0.75 4.62 4.20 2wkwA1 TRP 78 HB2 -0.01 0.08 -0.03 -0.04 3.23 3.23 2wkwA1 TRP 78 HB3 -0.03 -0.11 0.08 -0.04 3.23 3.12 2wkwA1 TRP 78 HD1 0.06 0.11 0.06 -0.04 7.22 7.41 2wkwA1 TRP 78 HE1 0.12 -0.06 -0.30 -0.04 10.20 9.92 2wkwA1 TRP 78 HE3 -0.22 -0.02 -0.07 -0.04 7.59 7.24 2wkwA1 TRP 78 HZ2 0.06 0.19 -0.50 -0.04 7.44 7.14 2wkwA1 TRP 78 HZ3 -0.34 -0.01 -0.11 -0.04 7.13 6.63 2wkwA1 TRP 78 HH2 -0.06 0.06 -0.23 -0.04 7.19 6.93 2wkwA1 GLU 79 H -0.01 0.47 -0.32 -0.55 8.60 8.20 2wkwA1 GLU 79 HA 0.06 -0.04 0.52 -0.75 4.29 4.08 2wkwA1 GLU 79 HB2 -0.00 0.17 0.13 -0.04 2.09 2.35 2wkwA1 GLU 79 HB3 0.02 -0.11 0.17 -0.04 1.99 2.03 2wkwA1 GLU 79 HG2 0.08 -0.03 -0.08 -0.04 2.34 2.27 2wkwA1 GLU 79 HG3 0.11 0.10 -0.04 -0.04 2.34 2.46 2wkwA1 THR 80 H -0.01 0.04 0.09 -0.55 8.28 7.85 2wkwA1 THR 80 HA -0.04 0.07 0.39 -0.75 4.39 4.06 2wkwA1 THR 80 HB -0.04 -0.01 0.04 -0.04 4.32 4.26 2wkwA1 THR 80 HG23 -0.05 0.07 -0.17 -0.04 1.22 1.03 2wkwA1 THR 81 H -0.10 0.50 0.15 -0.55 8.28 8.28 2wkwA1 THR 81 HA -0.17 0.19 0.48 -0.75 4.39 4.13 2wkwA1 THR 81 HB -0.26 0.07 0.19 -0.04 4.32 4.29 2wkwA1 THR 81 HG23 -0.18 0.07 -0.03 -0.04 1.22 1.05 2wkwA1 PRO 82 HA -0.11 0.13 0.32 -0.51 4.44 4.28 2wkwA1 PRO 82 HB2 -0.21 0.01 0.01 -0.04 2.28 2.04 2wkwA1 PRO 82 HB3 -0.12 -0.05 -0.04 -0.04 2.02 1.77 2wkwA1 PRO 82 HG2 0.03 -0.02 0.04 -0.04 2.03 2.03 2wkwA1 PRO 82 HG3 -0.08 0.09 -0.01 -0.04 2.03 1.99 2wkwA1 PRO 82 HD2 -0.28 0.11 0.21 -0.04 3.68 3.69 2wkwA1 PRO 82 HD3 -0.17 0.22 0.19 -0.04 3.65 3.84 2wkwA1 ASP 83 H -0.22 0.09 -0.34 -0.55 8.40 7.38 2wkwA1 ASP 83 HA -0.13 0.18 0.69 -0.75 4.63 4.62 2wkwA1 ASP 83 HB2 -0.15 0.03 0.13 -0.04 2.71 2.68 2wkwA1 ASP 83 HB3 -0.22 -0.05 0.03 -0.04 2.70 2.41 2wkwA1 GLY 84 H -0.11 0.56 -0.42 -0.55 8.43 7.91 2wkwA1 GLY 84 HA2 -0.06 0.05 0.18 -0.51 4.01 3.67 2wkwA1 GLY 84 HA3 -0.06 0.09 0.28 -0.51 4.01 3.81 2wkwA1 ARG 85 H -0.11 -0.03 -0.11 -0.55 8.46 7.66 2wkwA1 ARG 85 HA -0.05 0.21 0.74 -0.75 4.34 4.48 2wkwA1 ARG 85 HB2 -0.11 -0.04 -0.01 -0.04 1.90 1.70 2wkwA1 ARG 85 HB3 -0.07 0.05 0.06 -0.04 1.80 1.80 2wkwA1 ARG 85 HG2 -0.07 0.05 -0.05 -0.04 1.67 1.56 2wkwA1 ARG 85 HG3 -0.10 0.01 -0.22 -0.04 1.67 1.32 2wkwA1 ARG 85 HD2 -0.09 0.05 0.01 -0.04 3.22 3.15 2wkwA1 ARG 85 HD3 -0.09 -0.00 -0.01 -0.04 3.22 3.07 2wkwA1 MET 86 H -0.03 0.15 0.12 -0.55 8.47 8.17 2wkwA1 MET 86 HA 0.01 -0.03 0.40 -0.75 4.52 4.14 2wkwA1 MET 86 HB2 0.02 0.06 0.11 -0.04 2.15 2.30 2wkwA1 MET 86 HB3 0.00 -0.02 0.08 -0.04 2.03 2.05 2wkwA1 MET 86 HG2 0.11 0.17 -0.18 -0.04 2.63 2.69 2wkwA1 MET 86 HG3 0.08 -0.08 -0.02 -0.04 2.56 2.50 2wkwA1 MET 86 HE3 0.08 0.05 -0.02 -0.04 2.10 2.17 2wkwA1 GLY 87 H 0.02 -0.03 0.07 -0.55 8.43 7.95 2wkwA1 GLY 87 HA2 -0.03 0.23 0.68 -0.51 4.01 4.37 2wkwA1 GLY 87 HA3 0.00 0.36 0.21 -0.51 4.01 4.07 2wkwA1 TRP 88 H 0.10 0.26 0.18 -0.55 7.97 7.96 2wkwA1 TRP 88 HA -0.24 0.06 0.40 -0.75 4.62 4.09 2wkwA1 TRP 88 HB2 -0.06 -0.00 0.13 -0.04 3.23 3.25 2wkwA1 TRP 88 HB3 -1.15 0.01 -0.02 -0.04 3.23 2.04 2wkwA1 TRP 88 HD1 -0.12 -0.01 -0.18 -0.04 7.22 6.87 2wkwA1 TRP 88 HE1 -0.05 0.20 -0.02 -0.04 10.20 10.28 2wkwA1 TRP 88 HE3 0.08 0.00 -0.07 -0.04 7.59 7.56 2wkwA1 TRP 88 HZ2 0.02 -0.00 -0.20 -0.04 7.44 7.21 2wkwA1 TRP 88 HZ3 0.22 0.02 -0.10 -0.04 7.13 7.23 2wkwA1 TRP 88 HH2 0.06 -0.02 -0.16 -0.04 7.19 7.04 2wkwA1 ASP 89 H 0.12 0.55 -0.07 -0.55 8.40 8.45 2wkwA1 ASP 89 HA -0.01 0.07 0.38 -0.75 4.63 4.32 2wkwA1 ASP 89 HB2 0.13 -0.01 -0.01 -0.04 2.71 2.78 2wkwA1 ASP 89 HB3 0.09 -0.01 0.05 -0.04 2.70 2.79 2wkwA1 GLU 90 H 0.07 0.10 -0.13 -0.55 8.60 8.10 2wkwA1 GLU 90 HA 0.07 0.05 0.40 -0.75 4.29 4.05 2wkwA1 GLU 90 HB2 0.05 -0.05 0.06 -0.04 2.09 2.12 2wkwA1 GLU 90 HB3 0.09 0.04 0.05 -0.04 1.99 2.12 2wkwA1 GLU 90 HG2 0.09 0.06 -0.21 -0.04 2.34 2.24 2wkwA1 GLU 90 HG3 0.05 -0.01 -0.00 -0.04 2.34 2.33 2wkwA1 TYR 91 H 0.19 0.44 -0.27 -0.55 8.29 8.10 2wkwA1 TYR 91 HA 0.07 0.06 0.35 -0.75 4.56 4.29 2wkwA1 TYR 91 HB2 0.07 0.08 -0.03 -0.04 3.06 3.14 2wkwA1 TYR 91 HB3 -0.02 -0.01 0.05 -0.04 2.98 2.97 2wkwA1 TYR 91 HD2 0.04 -0.01 -0.07 -0.04 7.15 7.08 2wkwA1 TYR 91 HE2 0.02 0.01 -0.06 -0.04 6.85 6.78 2wkwA1 PHE 92 H 0.11 0.74 -0.10 -0.55 8.34 8.55 2wkwA1 PHE 92 HA -0.08 0.03 0.37 -0.75 4.62 4.18 2wkwA1 PHE 92 HB2 0.04 0.10 0.13 -0.04 3.15 3.37 2wkwA1 PHE 92 HB3 0.00 -0.00 -0.05 -0.04 3.06 2.97 2wkwA1 PHE 92 HD2 -0.09 -0.03 -0.11 -0.04 7.28 7.01 2wkwA1 PHE 92 HE2 -0.34 -0.05 -0.08 -0.04 7.38 6.88 2wkwA1 PHE 92 HZ -0.66 -0.05 -0.06 -0.04 7.32 6.51 2wkwA1 LEU 93 H 0.17 0.41 -0.18 -0.55 8.37 8.23 2wkwA1 LEU 93 HA 0.10 0.00 0.49 -0.75 4.35 4.19 2wkwA1 LEU 93 HB2 0.07 0.00 0.15 -0.04 1.64 1.82 2wkwA1 LEU 93 HB3 0.05 0.00 -0.05 -0.04 1.64 1.59 2wkwA1 LEU 93 HG 0.10 0.19 0.08 -0.04 1.64 1.97 2wkwA1 LEU 93 HD13 0.03 -0.05 -0.11 -0.04 0.93 0.76 2wkwA1 LEU 93 HD23 0.05 0.08 -0.01 -0.04 0.89 0.98 2wkwA1 ARG 94 H 0.05 0.61 -0.08 -0.55 8.46 8.48 2wkwA1 ARG 94 HA 0.00 0.01 0.46 -0.75 4.34 4.06 2wkwA1 ARG 94 HB2 -0.02 0.08 0.13 -0.04 1.90 2.05 2wkwA1 ARG 94 HB3 -0.01 -0.02 0.07 -0.04 1.80 1.80 2wkwA1 ARG 94 HG2 0.03 -0.03 0.01 -0.04 1.67 1.64 2wkwA1 ARG 94 HG3 0.05 0.06 0.04 -0.04 1.67 1.79 2wkwA1 ARG 94 HD2 0.13 -0.08 -0.10 -0.04 3.22 3.13 2wkwA1 ARG 94 HD3 0.07 0.03 -0.05 -0.04 3.22 3.23 2wkwA1 LYS 95 H -0.04 0.30 -0.47 -0.55 8.42 7.66 2wkwA1 LYS 95 HA -0.09 0.10 0.66 -0.75 4.32 4.23 2wkwA1 LYS 95 HB2 0.07 0.04 0.09 -0.04 1.87 2.03 2wkwA1 LYS 95 HB3 -0.01 -0.05 0.15 -0.04 1.79 1.84 2wkwA1 LYS 95 HG2 -0.69 0.29 -0.02 -0.04 1.46 0.99 2wkwA1 LYS 95 HG3 -0.39 -0.10 -0.05 -0.04 1.46 0.88 2wkwA1 LYS 95 HD2 -0.20 0.09 -0.16 -0.04 1.69 1.38 2wkwA1 LYS 95 HD3 -0.55 -0.05 -0.08 -0.04 1.68 0.96 2wkwA1 LYS 95 HE2 -0.09 -0.06 -0.03 -0.04 2.99 2.77 2wkwA1 LYS 95 HE3 -0.07 0.02 0.02 -0.04 2.99 2.91 2wkwA1 GLY 96 H -0.01 0.42 -0.43 -0.55 8.43 7.87 2wkwA1 GLY 96 HA2 -0.07 0.03 0.24 -0.51 4.01 3.70 2wkwA1 GLY 96 HA3 -0.17 0.10 0.48 -0.51 4.01 3.91 2wkwA1 TYR 97 H 0.15 0.54 -0.01 -0.55 8.29 8.42 2wkwA1 TYR 97 HA -0.02 0.12 0.92 -0.75 4.56 4.83 2wkwA1 TYR 97 HB2 -0.03 -0.07 -0.05 -0.04 3.06 2.87 2wkwA1 TYR 97 HB3 -0.03 0.05 -0.03 -0.04 2.98 2.92 2wkwA1 TYR 97 HD2 -0.10 0.15 -0.04 -0.04 7.15 7.11 2wkwA1 TYR 97 HE2 -0.11 0.00 -0.05 -0.04 6.85 6.65 2wkwA1 SER 98 H 0.10 0.22 0.15 -0.55 8.46 8.39 2wkwA1 SER 98 HA 0.09 0.14 0.85 -0.75 4.49 4.81 2wkwA1 SER 98 HB2 0.19 0.03 0.11 -0.04 3.95 4.24 2wkwA1 SER 98 HB3 0.20 0.01 0.02 -0.04 3.93 4.12 2wkwA1 THR 99 H 0.03 0.49 0.40 -0.55 8.28 8.66 2wkwA1 THR 99 HA 0.18 0.37 1.12 -0.75 4.39 5.31 2wkwA1 THR 99 HB 0.08 -0.06 0.01 -0.04 4.32 4.31 2wkwA1 THR 99 HG23 0.20 0.07 -0.12 -0.04 1.22 1.33 2wkwA1 TYR 100 H 0.24 0.68 0.34 -0.55 8.29 9.00 2wkwA1 TYR 100 HA 0.04 0.23 0.87 -0.75 4.56 4.94 2wkwA1 TYR 100 HB2 0.01 0.00 0.09 -0.04 3.06 3.13 2wkwA1 TYR 100 HB3 -0.01 -0.04 -0.05 -0.04 2.98 2.84 2wkwA1 TYR 100 HD2 0.08 -0.02 -0.33 -0.04 7.15 6.84 2wkwA1 TYR 100 HE2 0.05 0.01 -0.19 -0.04 6.85 6.67 2wkwA1 VAL 101 H -0.04 0.87 0.31 -0.55 8.24 8.83 2wkwA1 VAL 101 HA 0.01 0.14 1.07 -0.75 4.13 4.60 2wkwA1 VAL 101 HB 0.05 0.00 0.17 -0.04 2.12 2.29 2wkwA1 VAL 101 HG13 0.27 0.00 -0.03 -0.04 0.97 1.17 2wkwA1 VAL 101 HG23 0.02 -0.00 -0.09 -0.04 0.95 0.83 2wkwA1 ILE 102 H 0.11 0.41 0.31 -0.55 8.25 8.53 2wkwA1 ILE 102 HA -0.01 0.32 0.95 -0.75 4.18 4.68 2wkwA1 ILE 102 HB 0.06 0.13 -0.04 -0.04 1.89 2.00 2wkwA1 ILE 102 HG12 0.07 0.17 0.08 -0.04 1.49 1.78 2wkwA1 ILE 102 HG13 0.14 -0.18 -0.18 -0.04 1.21 0.95 2wkwA1 ILE 102 HG23 0.01 0.02 -0.16 -0.04 0.93 0.76 2wkwA1 ILE 102 HD13 0.04 -0.01 -0.19 -0.04 0.88 0.68 2wkwA1 ASP 103 H 0.25 0.42 0.22 -0.55 8.40 8.74 2wkwA1 ASP 103 HA 0.48 -0.01 0.55 -0.75 4.63 4.89 2wkwA1 ASP 103 HB2 0.25 -0.04 0.23 -0.04 2.71 3.10 2wkwA1 ASP 103 HB3 0.19 0.34 0.06 -0.04 2.70 3.24 2wkwA1 GLN 104 H 0.55 0.09 -0.01 -0.55 8.47 8.55 2wkwA1 GLN 104 HA 0.11 0.02 0.36 -0.75 4.36 4.09 2wkwA1 GLN 104 HB2 0.28 -0.02 -0.00 -0.04 2.15 2.37 2wkwA1 GLN 104 HB3 0.19 0.07 0.01 -0.04 2.02 2.25 2wkwA1 GLN 104 HG2 0.08 -0.02 0.03 -0.04 2.40 2.44 2wkwA1 GLN 104 HG3 -0.56 -0.00 0.02 -0.04 2.39 1.81 2wkwA1 GLN 104 HE21 0.05 -0.19 -0.11 -0.04 6.97 6.67 2wkwA1 GLN 104 HE22 -0.17 0.37 -0.03 -0.04 7.69 7.81 2wkwA1 SER 105 H 0.10 0.02 0.11 -0.55 8.46 8.15 2wkwA1 SER 105 HA 0.10 0.24 0.43 -0.75 4.49 4.50 2wkwA1 SER 105 HB2 0.06 -0.18 0.03 -0.04 3.95 3.82 2wkwA1 SER 105 HB3 0.05 -0.02 0.01 -0.04 3.93 3.93 2wkwA1 GLY 106 H 0.03 0.20 -0.03 -0.55 8.43 8.08 2wkwA1 GLY 106 HA2 -0.14 0.05 0.09 -0.51 4.01 3.50 2wkwA1 GLY 106 HA3 0.01 -0.03 0.32 -0.51 4.01 3.80 2wkwA1 ARG 107 H 0.07 0.42 -0.19 -0.55 8.46 8.20 2wkwA1 ARG 107 HA 0.02 0.15 0.81 -0.75 4.34 4.56 2wkwA1 ARG 107 HB2 0.20 -0.02 -0.20 -0.04 1.90 1.85 2wkwA1 ARG 107 HB3 0.24 -0.07 -0.04 -0.04 1.80 1.88 2wkwA1 ARG 107 HG2 0.05 0.15 0.10 -0.04 1.67 1.93 2wkwA1 ARG 107 HG3 0.04 -0.13 0.07 -0.04 1.67 1.61 2wkwA1 ARG 107 HD2 0.12 -0.03 0.04 -0.04 3.22 3.31 2wkwA1 ARG 107 HD3 0.16 0.17 0.20 -0.04 3.22 3.71 2wkwA1 GLY 108 H 0.00 0.17 0.10 -0.55 8.43 8.16 2wkwA1 GLY 108 HA2 -0.03 0.07 0.35 -0.51 4.01 3.89 2wkwA1 GLY 108 HA3 -0.01 -0.10 0.42 -0.51 4.01 3.81 2wkwA1 ARG 109 H -0.08 0.06 0.23 -0.55 8.46 8.11 2wkwA1 ARG 109 HA -0.07 0.14 0.43 -0.75 4.34 4.09 2wkwA1 ARG 109 HB2 -0.67 -0.04 0.10 -0.04 1.90 1.25 2wkwA1 ARG 109 HB3 -0.28 0.03 0.13 -0.04 1.80 1.64 2wkwA1 ARG 109 HG2 -0.20 0.06 -0.01 -0.04 1.67 1.47 2wkwA1 ARG 109 HG3 -0.24 -0.09 0.00 -0.04 1.67 1.30 2wkwA1 ARG 109 HD2 -0.73 -0.04 -0.01 -0.04 3.22 2.41 2wkwA1 ARG 109 HD3 -0.85 0.03 -0.01 -0.04 3.22 2.34 2wkwA1 SER 110 H 0.07 0.49 -0.34 -0.55 8.46 8.14 2wkwA1 SER 110 HA 0.29 0.07 0.71 -0.75 4.49 4.80 2wkwA1 SER 110 HB2 0.11 0.04 0.20 -0.04 3.95 4.26 2wkwA1 SER 110 HB3 0.15 0.26 0.16 -0.04 3.93 4.46 2wkwA1 ALA 111 H 0.01 0.13 0.11 -0.55 8.40 8.10 2wkwA1 ALA 111 HA -0.12 0.04 0.18 -0.75 4.34 3.69 2wkwA1 ALA 111 HB3 -0.09 0.04 0.14 -0.04 1.41 1.46 2wkwA1 THR 112 H -0.31 0.13 0.14 -0.55 8.28 7.70 2wkwA1 THR 112 HA -0.28 0.12 0.81 -0.75 4.39 4.28 2wkwA1 THR 112 HB -1.33 -0.01 0.08 -0.04 4.32 3.02 2wkwA1 THR 112 HG23 -1.35 0.02 0.00 -0.04 1.22 -0.15 2wkwA1 ASP 113 H -0.11 0.24 0.13 -0.55 8.40 8.12 2wkwA1 ASP 113 HA -0.04 0.17 0.81 -0.75 4.63 4.81 2wkwA1 ASP 113 HB2 0.01 0.06 0.02 -0.04 2.71 2.76 2wkwA1 ASP 113 HB3 0.08 0.05 0.19 -0.04 2.70 2.98 2wkwA1 ILE 114 H 0.01 0.26 0.03 -0.55 8.25 8.00 2wkwA1 ILE 114 HA 0.26 0.19 0.77 -0.75 4.18 4.65 2wkwA1 ILE 114 HB 0.11 -0.02 0.14 -0.04 1.89 2.09 2wkwA1 ILE 114 HG12 0.02 0.05 -0.00 -0.04 1.49 1.52 2wkwA1 ILE 114 HG13 0.00 -0.01 0.04 -0.04 1.21 1.20 2wkwA1 ILE 114 HG23 0.12 0.02 -0.09 -0.04 0.93 0.93 2wkwA1 ILE 114 HD13 0.02 0.02 -0.19 -0.04 0.88 0.70 2wkwA1 SER 115 H 0.06 0.08 -0.33 -0.55 8.46 7.73 2wkwA1 SER 115 HA 0.04 0.23 0.23 -0.75 4.49 4.24 2wkwA1 SER 115 HB2 0.05 0.03 0.01 -0.04 3.95 4.00 2wkwA1 SER 115 HB3 0.03 0.01 -0.05 -0.04 3.93 3.87 2wkwA1 ALA 116 H 0.09 0.15 -0.21 -0.55 8.40 7.88 2wkwA1 ALA 116 HA 0.04 0.07 0.35 -0.75 4.34 4.04 2wkwA1 ALA 116 HB3 0.05 0.07 0.03 -0.04 1.41 1.52 2wkwA1 ILE 117 H 0.09 0.16 -0.27 -0.55 8.25 7.68 2wkwA1 ILE 117 HA 0.02 0.09 0.50 -0.75 4.18 4.04 2wkwA1 ILE 117 HB 0.09 0.11 0.14 -0.04 1.89 2.18 2wkwA1 ILE 117 HG12 -0.01 0.04 0.04 -0.04 1.49 1.51 2wkwA1 ILE 117 HG13 0.05 -0.08 0.04 -0.04 1.21 1.18 2wkwA1 ILE 117 HG23 0.03 -0.00 -0.07 -0.04 0.93 0.85 2wkwA1 ILE 117 HD13 0.17 -0.01 0.03 -0.04 0.88 1.03 2wkwA1 ASN 118 H 0.05 0.41 -0.10 -0.55 8.53 8.34 2wkwA1 ASN 118 HA 0.03 0.00 0.34 -0.75 4.76 4.38 2wkwA1 ASN 118 HB2 0.03 0.19 0.13 -0.04 2.88 3.19 2wkwA1 ASN 118 HB3 0.03 -0.01 -0.11 -0.04 2.79 2.66 2wkwA1 ASN 118 HD21 0.02 -0.05 -0.22 -0.04 7.03 6.74 2wkwA1 ASN 118 HD22 0.02 0.26 -0.41 -0.04 7.74 7.57 2wkwA1 ALA 119 H 0.03 0.47 -0.19 -0.55 8.40 8.17 2wkwA1 ALA 119 HA 0.02 0.04 0.34 -0.75 4.34 3.98 2wkwA1 ALA 119 HB3 0.02 0.03 0.00 -0.04 1.41 1.42 2wkwA1 VAL 120 H 0.02 0.38 -0.37 -0.55 8.24 7.72 2wkwA1 VAL 120 HA 0.01 0.17 0.44 -0.75 4.13 3.99 2wkwA1 VAL 120 HB 0.00 0.09 0.11 -0.04 2.12 2.28 2wkwA1 VAL 120 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.77 2wkwA1 VAL 120 HG23 0.00 0.05 -0.23 -0.04 0.95 0.72 2wkwA1 LYS 121 H 0.01 0.45 -0.04 -0.55 8.42 8.29 2wkwA1 LYS 121 HA 0.01 0.02 0.39 -0.75 4.32 3.98 2wkwA1 LYS 121 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 2wkwA1 LYS 121 HB3 0.01 0.05 0.05 -0.04 1.79 1.86 2wkwA1 LYS 121 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 2wkwA1 LYS 121 HG3 0.01 -0.03 0.07 -0.04 1.46 1.47 2wkwA1 LYS 121 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2wkwA1 LYS 121 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.61 2wkwA1 LYS 121 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 2wkwA1 LYS 121 HE3 0.01 0.03 0.00 -0.04 2.99 2.98 2wkwA1 LEU 122 H 0.01 0.46 -0.38 -0.55 8.37 7.92 2wkwA1 LEU 122 HA 0.01 0.09 0.62 -0.75 4.35 4.32 2wkwA1 LEU 122 HB2 0.02 0.03 0.10 -0.04 1.64 1.75 2wkwA1 LEU 122 HB3 0.02 -0.04 0.14 -0.04 1.64 1.72 2wkwA1 LEU 122 HG 0.02 -0.01 -0.01 -0.04 1.64 1.60 2wkwA1 LEU 122 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.84 2wkwA1 LEU 122 HD23 0.02 -0.01 0.05 -0.04 0.89 0.91 2wkwA1 GLY 123 H 0.01 0.51 -0.52 -0.55 8.43 7.88 2wkwA1 GLY 123 HA2 0.00 0.04 0.32 -0.51 4.01 3.86 2wkwA1 GLY 123 HA3 0.01 0.01 0.45 -0.51 4.01 3.97 2wkwA1 LYS 124 H 0.01 0.49 -0.10 -0.55 8.42 8.27 2wkwA1 LYS 124 HA 0.01 0.15 0.67 -0.75 4.32 4.39 2wkwA1 LYS 124 HB2 0.02 0.00 0.06 -0.04 1.87 1.91 2wkwA1 LYS 124 HB3 0.01 -0.08 0.05 -0.04 1.79 1.74 2wkwA1 LYS 124 HG2 0.01 0.01 -0.07 -0.04 1.46 1.36 2wkwA1 LYS 124 HG3 0.01 0.13 -0.18 -0.04 1.46 1.39 2wkwA1 LYS 124 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 2wkwA1 LYS 124 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 2wkwA1 LYS 124 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 2wkwA1 LYS 124 HE3 0.02 0.06 -0.00 -0.04 2.99 3.02 2wkwA1 ALA 125 H 0.01 0.29 -0.11 -0.55 8.40 8.04 2wkwA1 ALA 125 HA 0.01 0.17 0.67 -0.75 4.34 4.43 2wkwA1 ALA 125 HB3 0.01 -0.01 -0.16 -0.04 1.41 1.21 2wkwA1 PRO 126 HA -0.00 0.19 0.55 -0.51 4.44 4.67 2wkwA1 PRO 126 HB2 -0.00 -0.12 0.04 -0.04 2.28 2.15 2wkwA1 PRO 126 HB3 -0.00 0.11 0.08 -0.04 2.02 2.16 2wkwA1 PRO 126 HG2 -0.00 -0.07 0.02 -0.04 2.03 1.94 2wkwA1 PRO 126 HG3 -0.00 0.10 0.04 -0.04 2.03 2.13 2wkwA1 PRO 126 HD2 0.00 0.11 0.18 -0.04 3.68 3.94 2wkwA1 PRO 126 HD3 0.00 0.21 0.11 -0.04 3.65 3.93 2wkwA1 ALA 127 H -0.01 0.18 0.17 -0.55 8.40 8.19 2wkwA1 ALA 127 HA -0.01 0.11 0.37 -0.75 4.34 4.05 2wkwA1 ALA 127 HB3 -0.02 0.02 0.11 -0.04 1.41 1.49 2wkwA1 SER 128 H -0.01 0.04 -0.27 -0.55 8.46 7.68 2wkwA1 SER 128 HA -0.02 0.10 0.39 -0.75 4.49 4.21 2wkwA1 SER 128 HB2 -0.01 0.04 0.07 -0.04 3.95 4.01 2wkwA1 SER 128 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.91 2wkwA1 SER 129 H -0.01 0.45 -0.44 -0.55 8.46 7.91 2wkwA1 SER 129 HA -0.00 0.10 0.54 -0.75 4.49 4.37 2wkwA1 SER 129 HB2 0.01 -0.06 0.08 -0.04 3.95 3.93 2wkwA1 SER 129 HB3 0.00 -0.08 0.03 -0.04 3.93 3.84 2wkwA1 LEU 130 H -0.02 0.36 -0.40 -0.55 8.37 7.76 2wkwA1 LEU 130 HA -0.03 -0.01 0.35 -0.75 4.35 3.91 2wkwA1 LEU 130 HB2 -0.05 0.10 0.10 -0.04 1.64 1.76 2wkwA1 LEU 130 HB3 -0.07 -0.01 0.03 -0.04 1.64 1.55 2wkwA1 LEU 130 HG -0.02 -0.01 0.07 -0.04 1.64 1.64 2wkwA1 LEU 130 HD13 -0.03 -0.01 0.06 -0.04 0.93 0.90 2wkwA1 LEU 130 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 2wkwA1 PRO 131 HA -0.07 0.11 0.37 -0.51 4.44 4.35 2wkwA1 PRO 131 HB2 -0.45 0.01 -0.12 -0.04 2.28 1.67 2wkwA1 PRO 131 HB3 -0.07 0.04 0.11 -0.04 2.02 2.06 2wkwA1 PRO 131 HG2 -0.42 0.01 -0.00 -0.04 2.03 1.58 2wkwA1 PRO 131 HG3 -0.21 -0.01 0.05 -0.04 2.03 1.82 2wkwA1 PRO 131 HD2 -0.09 0.07 0.14 -0.04 3.68 3.76 2wkwA1 PRO 131 HD3 -0.02 0.07 0.09 -0.04 3.65 3.74 2wkwA1 ASP 132 H -0.08 0.12 0.04 -0.55 8.40 7.93 2wkwA1 ASP 132 HA -0.09 0.00 0.62 -0.75 4.63 4.40 2wkwA1 ASP 132 HB2 -0.04 0.00 0.05 -0.04 2.71 2.67 2wkwA1 ASP 132 HB3 -0.04 -0.08 -0.08 -0.04 2.70 2.47 2wkwA1 LEU 133 H -0.15 0.31 0.18 -0.55 8.37 8.16 2wkwA1 LEU 133 HA -0.25 0.23 0.90 -0.75 4.35 4.48 2wkwA1 LEU 133 HB2 -0.25 0.02 -0.01 -0.04 1.64 1.36 2wkwA1 LEU 133 HB3 -0.36 -0.02 -0.02 -0.04 1.64 1.21 2wkwA1 LEU 133 HG -0.50 0.12 -0.37 -0.04 1.64 0.85 2wkwA1 LEU 133 HD13 -0.52 -0.00 -0.07 -0.04 0.93 0.29 2wkwA1 LEU 133 HD23 -1.70 0.03 -0.24 -0.04 0.89 -1.06 2wkwA1 PHE 134 H 0.03 0.43 0.36 -0.55 8.34 8.61 2wkwA1 PHE 134 HA -0.08 0.17 0.86 -0.75 4.62 4.82 2wkwA1 PHE 134 HB2 -0.05 0.07 -0.13 -0.04 3.15 2.99 2wkwA1 PHE 134 HB3 -0.02 -0.05 0.10 -0.04 3.06 3.04 2wkwA1 PHE 134 HD2 -0.03 -0.01 -0.05 -0.04 7.28 7.15 2wkwA1 PHE 134 HE2 -0.05 -0.02 -0.06 -0.04 7.38 7.20 2wkwA1 PHE 134 HZ -0.08 -0.05 -0.05 -0.04 7.32 7.10 2wkwA1 ALA 135 H -0.77 0.29 0.19 -0.55 8.40 7.56 2wkwA1 ALA 135 HA -0.32 0.15 0.66 -0.75 4.34 4.07 2wkwA1 ALA 135 HB3 -0.22 0.03 -0.02 -0.04 1.41 1.16 2wkwA1 ALA 136 H -0.24 0.24 0.06 -0.55 8.40 7.92 2wkwA1 ALA 136 HA -0.37 0.06 0.71 -0.75 4.34 3.99 2wkwA1 ALA 136 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2wkwA1 GLY 137 H -0.25 0.13 0.18 -0.55 8.43 7.94 2wkwA1 GLY 137 HA2 -0.39 0.19 0.60 -0.51 4.01 3.90 2wkwA1 GLY 137 HA3 -0.32 -0.00 0.35 -0.51 4.01 3.52 2wkwA1 HIS 138 H -0.82 0.22 0.15 -0.55 8.41 7.42 2wkwA1 HIS 138 HA -1.52 0.14 0.31 -0.75 4.63 2.81 2wkwA1 HIS 138 HB2 -0.91 -0.04 0.09 -0.04 3.26 2.37 2wkwA1 HIS 138 HB3 -1.55 0.04 0.01 -0.04 3.20 1.66 2wkwA1 HIS 138 HD2 -0.84 0.05 0.02 -0.04 6.97 6.15 2wkwA1 HIS 138 HE1 -0.10 0.04 0.01 -0.04 7.75 7.65 2wkwA1 GLU 139 H -0.52 0.09 -0.14 -0.55 8.60 7.48 2wkwA1 GLU 139 HA -0.53 0.08 0.35 -0.75 4.29 3.44 2wkwA1 GLU 139 HB2 -0.27 -0.03 0.09 -0.04 2.09 1.83 2wkwA1 GLU 139 HB3 -0.22 0.08 0.04 -0.04 1.99 1.85 2wkwA1 GLU 139 HG2 -0.36 0.11 0.01 -0.04 2.34 2.06 2wkwA1 GLU 139 HG3 -1.36 0.00 -0.01 -0.04 2.34 0.94 2wkwA1 ALA 140 H -0.19 0.05 -0.13 -0.55 8.40 7.59 2wkwA1 ALA 140 HA -0.02 0.11 0.52 -0.75 4.34 4.20 2wkwA1 ALA 140 HB3 -0.07 0.02 0.11 -0.04 1.41 1.43 2wkwA1 ALA 141 H -0.16 0.57 -0.24 -0.55 8.40 8.02 2wkwA1 ALA 141 HA -0.38 0.00 0.38 -0.75 4.34 3.58 2wkwA1 ALA 141 HB3 -0.23 0.03 -0.02 -0.04 1.41 1.14 2wkwA1 TRP 142 H 0.28 0.52 -0.20 -0.55 7.97 8.03 2wkwA1 TRP 142 HA 0.05 -0.02 0.37 -0.75 4.62 4.27 2wkwA1 TRP 142 HB2 0.47 0.11 0.13 -0.04 3.23 3.90 2wkwA1 TRP 142 HB3 0.21 0.13 0.12 -0.04 3.23 3.65 2wkwA1 TRP 142 HD1 0.13 0.08 -0.62 -0.04 7.22 6.76 2wkwA1 TRP 142 HE1 0.02 0.49 -0.46 -0.04 10.20 10.21 2wkwA1 TRP 142 HE3 0.93 0.03 -0.04 -0.04 7.59 8.46 2wkwA1 TRP 142 HZ2 0.03 0.03 -0.76 -0.04 7.44 6.70 2wkwA1 TRP 142 HZ3 0.27 0.01 -0.03 -0.04 7.13 7.34 2wkwA1 TRP 142 HH2 0.04 0.04 -0.10 -0.04 7.19 7.13 2wkwA1 ALA 143 H 0.21 0.31 -0.26 -0.55 8.40 8.12 2wkwA1 ALA 143 HA 0.26 0.21 0.51 -0.75 4.34 4.56 2wkwA1 ALA 143 HB3 0.25 0.02 0.14 -0.04 1.41 1.77 2wkwA1 ILE 144 H -0.07 0.40 0.02 -0.55 8.25 8.05 2wkwA1 ILE 144 HA 0.10 0.05 0.55 -0.75 4.18 4.12 2wkwA1 ILE 144 HB -0.29 0.02 0.14 -0.04 1.89 1.72 2wkwA1 ILE 144 HG12 -0.08 -0.02 0.06 -0.04 1.49 1.40 2wkwA1 ILE 144 HG13 -0.04 0.03 0.09 -0.04 1.21 1.26 2wkwA1 ILE 144 HG23 -0.05 -0.02 -0.06 -0.04 0.93 0.76 2wkwA1 ILE 144 HD13 -0.08 -0.02 -0.06 -0.04 0.88 0.67 2wkwA1 PHE 145 H -0.33 0.66 -0.20 -0.55 8.34 7.92 2wkwA1 PHE 145 HA -0.19 0.02 0.49 -0.75 4.62 4.19 2wkwA1 PHE 145 HB2 -1.44 0.12 0.05 -0.04 3.15 1.84 2wkwA1 PHE 145 HB3 -1.22 -0.18 0.04 -0.04 3.06 1.66 2wkwA1 PHE 145 HD2 -0.24 -0.01 -0.14 -0.04 7.28 6.85 2wkwA1 PHE 145 HE2 0.21 0.01 -0.10 -0.04 7.38 7.45 2wkwA1 PHE 145 HZ 0.10 0.06 -0.08 -0.04 7.32 7.36 2wkwA1 ARG 146 H -0.29 0.26 -0.62 -0.55 8.46 7.26 2wkwA1 ARG 146 HA -0.41 0.17 0.34 -0.75 4.34 3.68 2wkwA1 ARG 146 HB2 -0.18 -0.00 0.14 -0.04 1.90 1.82 2wkwA1 ARG 146 HB3 -0.17 -0.02 0.15 -0.04 1.80 1.72 2wkwA1 ARG 146 HG2 -1.25 0.13 0.01 -0.04 1.67 0.51 2wkwA1 ARG 146 HG3 -0.57 0.03 -0.33 -0.04 1.67 0.76 2wkwA1 ARG 146 HD2 -0.25 0.18 0.03 -0.04 3.22 3.13 2wkwA1 ARG 146 HD3 -0.49 -0.09 -0.02 -0.04 3.22 2.58 2wkwA1 PHE 147 H -0.53 0.43 -0.03 -0.55 8.34 7.66 2wkwA1 PHE 147 HA -0.28 0.02 0.62 -0.75 4.62 4.23 2wkwA1 PHE 147 HB2 -2.05 0.06 -0.00 -0.04 3.15 1.12 2wkwA1 PHE 147 HB3 -1.19 -0.04 0.01 -0.04 3.06 1.80 2wkwA1 PHE 147 HD2 -0.82 0.02 -0.10 -0.04 7.28 6.34 2wkwA1 PHE 147 HE2 -0.66 -0.06 -0.07 -0.04 7.38 6.55 2wkwA1 PHE 147 HZ -1.70 0.02 -0.08 -0.04 7.32 5.52 2wkwA1 GLY 148 H -0.18 0.34 -0.14 -0.55 8.43 7.90 2wkwA1 GLY 148 HA2 -1.90 -0.04 0.32 -0.51 4.01 1.87 2wkwA1 GLY 148 HA3 -0.11 0.51 0.40 -0.51 4.01 4.30 2wkwA1 PRO 149 HA 0.12 0.08 0.37 -0.51 4.44 4.50 2wkwA1 PRO 149 HB2 0.03 0.04 0.04 -0.04 2.28 2.36 2wkwA1 PRO 149 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2wkwA1 PRO 149 HG2 0.04 0.05 0.05 -0.04 2.03 2.13 2wkwA1 PRO 149 HG3 0.12 0.00 0.05 -0.04 2.03 2.17 2wkwA1 PRO 149 HD2 -0.05 0.17 0.09 -0.04 3.68 3.85 2wkwA1 PRO 149 HD3 -0.60 0.05 0.08 -0.04 3.65 3.14 2wkwA1 ARG 150 H 0.12 0.27 -0.03 -0.55 8.46 8.26 2wkwA1 ARG 150 HA 0.20 0.11 0.73 -0.75 4.34 4.62 2wkwA1 ARG 150 HB2 0.03 -0.04 -0.04 -0.04 1.90 1.81 2wkwA1 ARG 150 HB3 0.03 0.10 -0.05 -0.04 1.80 1.84 2wkwA1 ARG 150 HG2 0.08 0.04 0.07 -0.04 1.67 1.83 2wkwA1 ARG 150 HG3 0.06 -0.02 -0.33 -0.04 1.67 1.34 2wkwA1 ARG 150 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 2wkwA1 ARG 150 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 2wkwA1 TYR 151 H 0.12 0.15 0.10 -0.55 8.29 8.11 2wkwA1 TYR 151 HA -1.57 0.02 0.43 -0.75 4.56 2.69 2wkwA1 TYR 151 HB2 -0.20 0.08 0.19 -0.04 3.06 3.10 2wkwA1 TYR 151 HB3 -0.20 -0.02 0.15 -0.04 2.98 2.87 2wkwA1 TYR 151 HD2 -0.22 0.02 -0.16 -0.04 7.15 6.75 2wkwA1 TYR 151 HE2 0.07 0.02 -0.08 -0.04 6.85 6.83 2wkwA1 PRO 152 HA -2.32 -0.00 0.29 -0.51 4.44 1.89 2wkwA1 PRO 152 HB2 -0.85 0.04 0.18 -0.04 2.28 1.61 2wkwA1 PRO 152 HB3 -2.04 -0.02 0.06 -0.04 2.02 -0.03 2wkwA1 PRO 152 HG2 -0.39 0.04 -0.01 -0.04 2.03 1.63 2wkwA1 PRO 152 HG3 -0.52 0.02 0.02 -0.04 2.03 1.51 2wkwA1 PRO 152 HD2 -0.31 0.09 0.11 -0.04 3.68 3.53 2wkwA1 PRO 152 HD3 -0.33 0.14 0.27 -0.04 3.65 3.69 2wkwA1 ASP 153 H -0.27 0.66 0.16 -0.55 8.40 8.40 2wkwA1 ASP 153 HA 0.01 0.10 0.71 -0.75 4.63 4.69 2wkwA1 ASP 153 HB2 0.02 -0.02 0.14 -0.04 2.71 2.82 2wkwA1 ASP 153 HB3 0.03 0.02 -0.02 -0.04 2.70 2.69 2wkwA1 ALA 154 H 0.21 0.16 0.15 -0.55 8.40 8.37 2wkwA1 ALA 154 HA 0.23 0.21 0.65 -0.75 4.34 4.67 2wkwA1 ALA 154 HB3 0.21 0.00 0.05 -0.04 1.41 1.63 2wkwA1 PHE 155 H -0.18 0.62 0.45 -0.55 8.34 8.67 2wkwA1 PHE 155 HA 0.04 0.02 0.64 -0.75 4.62 4.58 2wkwA1 PHE 155 HB2 -0.08 0.05 0.10 -0.04 3.15 3.18 2wkwA1 PHE 155 HB3 -0.05 -0.15 0.03 -0.04 3.06 2.86 2wkwA1 PHE 155 HD2 -0.14 0.07 -0.06 -0.04 7.28 7.11 2wkwA1 PHE 155 HE2 0.08 0.07 -0.08 -0.04 7.38 7.42 2wkwA1 PHE 155 HZ 0.31 0.03 -0.13 -0.04 7.32 7.49 2wkwA1 LYS 156 H 0.23 0.12 0.20 -0.55 8.42 8.41 2wkwA1 LYS 156 HA 0.11 0.13 0.41 -0.75 4.32 4.21 2wkwA1 LYS 156 HB2 0.12 -0.07 0.11 -0.04 1.87 1.99 2wkwA1 LYS 156 HB3 0.08 0.05 0.03 -0.04 1.79 1.90 2wkwA1 LYS 156 HG2 0.12 -0.01 0.13 -0.04 1.46 1.66 2wkwA1 LYS 156 HG3 0.08 0.01 0.06 -0.04 1.46 1.57 2wkwA1 LYS 156 HD2 0.06 0.01 0.05 -0.04 1.69 1.77 2wkwA1 LYS 156 HD3 0.08 0.04 0.06 -0.04 1.68 1.81 2wkwA1 LYS 156 HE2 0.05 0.01 0.03 -0.04 2.99 3.03 2wkwA1 LYS 156 HE3 0.07 0.01 0.04 -0.04 2.99 3.07 2wkwA1 ASP 157 H 0.20 -0.02 -0.21 -0.55 8.40 7.82 2wkwA1 ASP 157 HA 0.09 0.28 0.73 -0.75 4.63 4.97 2wkwA1 ASP 157 HB2 0.08 0.04 0.06 -0.04 2.71 2.85 2wkwA1 ASP 157 HB3 0.09 -0.00 -0.01 -0.04 2.70 2.73 2wkwA1 THR 158 H 0.16 0.40 -0.47 -0.55 8.28 7.83 2wkwA1 THR 158 HA 0.18 0.06 0.40 -0.75 4.39 4.28 2wkwA1 THR 158 HB 0.18 0.05 0.21 -0.04 4.32 4.71 2wkwA1 THR 158 HG23 0.01 0.06 0.07 -0.04 1.22 1.31 2wkwA1 GLN 159 H 0.09 0.59 0.26 -0.55 8.47 8.86 2wkwA1 GLN 159 HA -0.01 0.22 0.72 -0.75 4.36 4.53 2wkwA1 GLN 159 HB2 0.03 -0.07 -0.08 -0.04 2.15 1.99 2wkwA1 GLN 159 HB3 -0.02 -0.26 0.07 -0.04 2.02 1.76 2wkwA1 GLN 159 HG2 0.05 0.13 0.01 -0.04 2.40 2.56 2wkwA1 GLN 159 HG3 0.03 -0.08 -0.16 -0.04 2.39 2.15 2wkwA1 GLN 159 HE21 0.02 -0.03 0.01 -0.04 6.97 6.94 2wkwA1 GLN 159 HE22 0.05 0.39 0.12 -0.04 7.69 8.21 2wkwA1 PHE 160 H 0.04 0.10 -0.08 -0.55 8.34 7.85 2wkwA1 PHE 160 HA -0.25 0.11 0.53 -0.75 4.62 4.26 2wkwA1 PHE 160 HB2 -0.29 -0.08 0.03 -0.04 3.15 2.77 2wkwA1 PHE 160 HB3 -0.76 0.01 0.00 -0.04 3.06 2.27 2wkwA1 PHE 160 HD2 -0.59 -0.08 -0.38 -0.04 7.28 6.19 2wkwA1 PHE 160 HE2 -0.43 0.01 -0.21 -0.04 7.38 6.71 2wkwA1 PHE 160 HZ -0.35 0.01 -0.08 -0.04 7.32 6.86 2wkwA1 PRO 161 HA -0.29 0.14 0.47 -0.51 4.44 4.24 2wkwA1 PRO 161 HB2 -0.39 -0.07 0.16 -0.04 2.28 1.93 2wkwA1 PRO 161 HB3 -0.37 0.12 0.11 -0.04 2.02 1.83 2wkwA1 PRO 161 HG2 -1.27 -0.04 0.05 -0.04 2.03 0.73 2wkwA1 PRO 161 HG3 -0.67 0.13 0.09 -0.04 2.03 1.53 2wkwA1 PRO 161 HD2 -2.22 0.03 0.08 -0.04 3.68 1.53 2wkwA1 PRO 161 HD3 -0.68 0.20 0.23 -0.04 3.65 3.35 2wkwA1 VAL 162 H -0.14 0.53 0.19 -0.55 8.24 8.27 2wkwA1 VAL 162 HA -0.05 0.02 0.07 -0.75 4.13 3.42 2wkwA1 VAL 162 HB 0.14 -0.01 0.05 -0.04 2.12 2.26 2wkwA1 VAL 162 HG13 -0.49 0.04 -0.03 -0.04 0.97 0.45 2wkwA1 VAL 162 HG23 0.02 0.05 0.03 -0.04 0.95 1.00 2wkwA1 GLN 163 H -0.09 0.10 -0.37 -0.55 8.47 7.57 2wkwA1 GLN 163 HA -0.00 0.09 0.51 -0.75 4.36 4.21 2wkwA1 GLN 163 HB2 -0.03 0.03 0.10 -0.04 2.15 2.22 2wkwA1 GLN 163 HB3 -0.04 0.01 0.07 -0.04 2.02 2.02 2wkwA1 GLN 163 HG2 -0.09 0.05 -0.28 -0.04 2.40 2.04 2wkwA1 GLN 163 HG3 -0.06 0.04 -0.04 -0.04 2.39 2.29 2wkwA1 GLN 163 HE21 -0.15 0.01 -0.00 -0.04 6.97 6.78 2wkwA1 GLN 163 HE22 -0.11 0.06 -0.02 -0.04 7.69 7.57 2wkwA1 ALA 164 H -0.14 0.62 -0.30 -0.55 8.40 8.03 2wkwA1 ALA 164 HA -0.09 0.18 0.82 -0.75 4.34 4.49 2wkwA1 ALA 164 HB3 -0.18 0.05 -0.06 -0.04 1.41 1.18 2wkwA1 GLN 165 H -0.07 0.50 -0.39 -0.55 8.47 7.97 2wkwA1 GLN 165 HA -0.45 0.02 0.39 -0.75 4.36 3.56 2wkwA1 GLN 165 HB2 -0.30 -0.06 0.03 -0.04 2.15 1.78 2wkwA1 GLN 165 HB3 0.07 0.10 0.13 -0.04 2.02 2.28 2wkwA1 GLN 165 HG2 0.06 0.07 0.07 -0.04 2.40 2.57 2wkwA1 GLN 165 HG3 0.14 -0.04 -0.09 -0.04 2.39 2.35 2wkwA1 GLN 165 HE21 0.23 -0.02 0.01 -0.04 6.97 7.15 2wkwA1 GLN 165 HE22 0.24 0.31 0.08 -0.04 7.69 8.28 2wkwA1 ALA 166 H -0.12 0.20 -0.22 -0.55 8.40 7.71 2wkwA1 ALA 166 HA 0.01 0.04 0.37 -0.75 4.34 4.01 2wkwA1 ALA 166 HB3 0.04 0.03 0.05 -0.04 1.41 1.48 2wkwA1 GLU 167 H -0.13 0.17 -0.28 -0.55 8.60 7.81 2wkwA1 GLU 167 HA -0.03 0.06 0.54 -0.75 4.29 4.11 2wkwA1 GLU 167 HB2 -0.11 0.08 0.14 -0.04 2.09 2.16 2wkwA1 GLU 167 HB3 -0.07 0.02 0.09 -0.04 1.99 1.99 2wkwA1 GLU 167 HG2 -0.06 0.17 0.10 -0.04 2.34 2.51 2wkwA1 GLU 167 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.25 2wkwA1 LEU 168 H -0.25 0.40 -0.10 -0.55 8.37 7.88 2wkwA1 LEU 168 HA -0.07 0.05 0.53 -0.75 4.35 4.10 2wkwA1 LEU 168 HB2 -0.03 -0.02 0.07 -0.04 1.64 1.62 2wkwA1 LEU 168 HB3 -0.64 0.11 0.16 -0.04 1.64 1.23 2wkwA1 LEU 168 HG 0.03 0.02 -0.29 -0.04 1.64 1.36 2wkwA1 LEU 168 HD13 -0.08 -0.01 -0.00 -0.04 0.93 0.80 2wkwA1 LEU 168 HD23 -0.42 -0.02 -0.07 -0.04 0.89 0.33 2wkwA1 TRP 169 H -0.39 0.53 -0.13 -0.55 7.97 7.43 2wkwA1 TRP 169 HA 0.07 -0.01 0.37 -0.75 4.62 4.28 2wkwA1 TRP 169 HB2 -0.11 0.14 0.11 -0.04 3.23 3.32 2wkwA1 TRP 169 HB3 -0.08 -0.06 0.08 -0.04 3.23 3.14 2wkwA1 TRP 169 HD1 -0.36 -0.01 -0.04 -0.04 7.22 6.76 2wkwA1 TRP 169 HE1 0.04 -0.03 -0.11 -0.04 10.20 10.05 2wkwA1 TRP 169 HE3 0.15 0.06 -0.16 -0.04 7.59 7.60 2wkwA1 TRP 169 HZ2 0.70 -0.02 -0.05 -0.04 7.44 8.03 2wkwA1 TRP 169 HZ3 0.35 -0.02 -0.12 -0.04 7.13 7.31 2wkwA1 TRP 169 HH2 0.54 -0.03 -0.05 -0.04 7.19 7.61 2wkwA1 GLN 170 H 0.11 0.31 -0.29 -0.55 8.47 8.06 2wkwA1 GLN 170 HA 0.13 0.01 0.42 -0.75 4.36 4.17 2wkwA1 GLN 170 HB2 0.03 0.18 0.16 -0.04 2.15 2.47 2wkwA1 GLN 170 HB3 0.04 -0.06 0.04 -0.04 2.02 2.00 2wkwA1 GLN 170 HG2 0.07 -0.05 0.05 -0.04 2.40 2.42 2wkwA1 GLN 170 HG3 0.08 0.16 0.08 -0.04 2.39 2.67 2wkwA1 GLN 170 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.91 2wkwA1 GLN 170 HE22 0.04 -0.02 -0.00 -0.04 7.69 7.66 2wkwA1 GLN 171 H 0.07 0.39 -0.32 -0.55 8.47 8.07 2wkwA1 GLN 171 HA 0.02 0.09 0.61 -0.75 4.36 4.33 2wkwA1 GLN 171 HB2 -0.03 -0.19 0.09 -0.04 2.15 1.98 2wkwA1 GLN 171 HB3 -0.02 0.04 0.02 -0.04 2.02 2.02 2wkwA1 GLN 171 HG2 -0.00 0.20 0.13 -0.04 2.40 2.69 2wkwA1 GLN 171 HG3 0.01 -0.05 -0.16 -0.04 2.39 2.15 2wkwA1 GLN 171 HE21 -0.13 0.12 -0.13 -0.04 6.97 6.79 2wkwA1 GLN 171 HE22 -0.07 0.05 -0.08 -0.04 7.69 7.54 2wkwA1 MET 172 H 0.16 0.32 -0.27 -0.55 8.47 8.14 2wkwA1 MET 172 HA 0.10 0.22 0.94 -0.75 4.52 5.03 2wkwA1 MET 172 HB2 0.23 0.04 0.15 -0.04 2.15 2.53 2wkwA1 MET 172 HB3 0.16 -0.06 0.14 -0.04 2.03 2.24 2wkwA1 MET 172 HG2 0.25 -0.01 -0.02 -0.04 2.63 2.81 2wkwA1 MET 172 HG3 0.34 0.22 0.03 -0.04 2.56 3.11 2wkwA1 MET 172 HE3 0.22 -0.02 -0.01 -0.04 2.10 2.25 2wkwA1 VAL 173 H 0.08 0.41 0.10 -0.55 8.24 8.28 2wkwA1 VAL 173 HA 0.05 0.21 0.85 -0.75 4.13 4.49 2wkwA1 VAL 173 HB 0.06 0.02 0.08 -0.04 2.12 2.24 2wkwA1 VAL 173 HG13 0.03 0.04 -0.28 -0.04 0.97 0.71 2wkwA1 VAL 173 HG23 0.05 -0.01 -0.23 -0.04 0.95 0.71 2wkwA1 PRO 174 HA 0.04 0.13 0.76 -0.51 4.44 4.86 2wkwA1 PRO 174 HB2 0.27 -0.00 0.04 -0.04 2.28 2.55 2wkwA1 PRO 174 HB3 0.07 0.02 0.06 -0.04 2.02 2.13 2wkwA1 PRO 174 HG2 0.09 0.05 0.07 -0.04 2.03 2.19 2wkwA1 PRO 174 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2wkwA1 PRO 174 HD2 0.09 0.10 0.22 -0.04 3.68 4.05 2wkwA1 PRO 174 HD3 0.05 0.20 0.19 -0.04 3.65 4.05 2wkwA1 ASP 175 H 0.14 0.72 0.48 -0.55 8.40 9.20 2wkwA1 ASP 175 HA 0.30 0.19 0.98 -0.75 4.63 5.34 2wkwA1 ASP 175 HB2 0.25 0.01 0.14 -0.04 2.71 3.07 2wkwA1 ASP 175 HB3 0.31 0.01 0.23 -0.04 2.70 3.21 2wkwA1 TRP 176 H 0.47 0.31 0.21 -0.55 7.97 8.41 2wkwA1 TRP 176 HA 0.07 0.21 0.82 -0.75 4.62 4.95 2wkwA1 TRP 176 HB2 0.07 0.23 0.16 -0.04 3.23 3.66 2wkwA1 TRP 176 HB3 0.05 -0.05 0.17 -0.04 3.23 3.36 2wkwA1 TRP 176 HD1 0.05 -0.03 -0.31 -0.04 7.22 6.90 2wkwA1 TRP 176 HE1 0.02 0.01 -0.10 -0.04 10.20 10.09 2wkwA1 TRP 176 HE3 0.03 -0.00 0.05 -0.04 7.59 7.63 2wkwA1 TRP 176 HZ2 0.01 0.01 -0.06 -0.04 7.44 7.37 2wkwA1 TRP 176 HZ3 0.02 0.12 0.06 -0.04 7.13 7.29 2wkwA1 TRP 176 HH2 0.01 -0.04 -0.06 -0.04 7.19 7.06 2wkwA1 LEU 177 H 0.22 0.04 -0.17 -0.55 8.37 7.91 2wkwA1 LEU 177 HA 0.17 0.09 0.30 -0.75 4.35 4.16 2wkwA1 LEU 177 HB2 0.16 -0.04 0.11 -0.04 1.64 1.82 2wkwA1 LEU 177 HB3 0.09 -0.02 0.04 -0.04 1.64 1.71 2wkwA1 LEU 177 HG 0.10 0.10 -0.07 -0.04 1.64 1.73 2wkwA1 LEU 177 HD13 0.21 -0.01 0.02 -0.04 0.93 1.11 2wkwA1 LEU 177 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.86 2wkwA1 GLY 178 H 0.07 0.09 -0.27 -0.55 8.43 7.77 2wkwA1 GLY 178 HA2 0.02 0.08 0.38 -0.51 4.01 3.98 2wkwA1 GLY 178 HA3 0.00 0.02 0.27 -0.51 4.01 3.80 2wkwA1 SER 179 H 0.11 0.51 -0.28 -0.55 8.46 8.25 2wkwA1 SER 179 HA 0.05 0.00 0.87 -0.75 4.49 4.65 2wkwA1 SER 179 HB2 0.10 0.00 0.22 -0.04 3.95 4.23 2wkwA1 SER 179 HB3 -0.02 0.00 0.09 -0.04 3.93 3.95 2wkwA1 MET 180 H 0.09 0.47 -0.18 -0.55 8.47 8.31 2wkwA1 MET 180 HA 0.09 0.15 0.93 -0.75 4.52 4.93 2wkwA1 MET 180 HB2 0.10 0.05 0.08 -0.04 2.15 2.34 2wkwA1 MET 180 HB3 0.07 -0.02 0.15 -0.04 2.03 2.19 2wkwA1 MET 180 HG2 0.14 -0.00 -0.09 -0.04 2.63 2.64 2wkwA1 MET 180 HG3 0.21 0.01 -0.32 -0.04 2.56 2.42 2wkwA1 MET 180 HE3 0.07 -0.04 -0.16 -0.04 2.10 1.92 2wkwA1 PRO 181 HA 0.02 0.10 0.44 -0.51 4.44 4.49 2wkwA1 PRO 181 HB2 0.01 0.14 -0.11 -0.04 2.28 2.28 2wkwA1 PRO 181 HB3 0.01 0.03 0.06 -0.04 2.02 2.09 2wkwA1 PRO 181 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 2wkwA1 PRO 181 HG3 0.03 0.04 0.04 -0.04 2.03 2.09 2wkwA1 PRO 181 HD2 0.03 0.03 0.20 -0.04 3.68 3.91 2wkwA1 PRO 181 HD3 0.05 0.11 0.21 -0.04 3.65 3.98 2wkwA1 THR 182 H 0.01 0.22 0.10 -0.55 8.28 8.06 2wkwA1 THR 182 HA -0.00 -0.09 0.41 -0.75 4.39 3.95 2wkwA1 THR 182 HB 0.01 0.02 0.09 -0.04 4.32 4.39 2wkwA1 THR 182 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.12 2wkwA1 PRO 183 HA -0.03 -0.01 0.33 -0.51 4.44 4.23 2wkwA1 PRO 183 HB2 -0.06 0.04 -0.09 -0.04 2.28 2.13 2wkwA1 PRO 183 HB3 -0.05 -0.01 0.04 -0.04 2.02 1.95 2wkwA1 PRO 183 HG2 -0.01 0.07 0.02 -0.04 2.03 2.07 2wkwA1 PRO 183 HG3 -0.00 0.04 0.03 -0.04 2.03 2.05 2wkwA1 PRO 183 HD2 -0.01 0.07 0.17 -0.04 3.68 3.88 2wkwA1 PRO 183 HD3 -0.00 0.16 0.29 -0.04 3.65 4.06 2wkwA1 ASN 184 H -0.14 0.04 0.13 -0.55 8.53 8.01 2wkwA1 ASN 184 HA -0.04 0.43 0.47 -0.75 4.76 4.86 2wkwA1 ASN 184 HB2 -0.06 0.08 0.17 -0.04 2.88 3.03 2wkwA1 ASN 184 HB3 -0.61 -0.13 0.13 -0.04 2.79 2.14 2wkwA1 ASN 184 HD21 0.13 0.04 0.01 -0.04 7.03 7.17 2wkwA1 ASN 184 HD22 0.10 0.10 0.07 -0.04 7.74 7.98 2wkwA1 PRO 185 HA -0.03 0.09 0.45 -0.51 4.44 4.45 2wkwA1 PRO 185 HB2 0.02 0.00 0.06 -0.04 2.28 2.32 2wkwA1 PRO 185 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 2wkwA1 PRO 185 HG2 0.03 0.01 0.11 -0.04 2.03 2.13 2wkwA1 PRO 185 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 2wkwA1 PRO 185 HD2 0.02 0.05 0.21 -0.04 3.68 3.93 2wkwA1 PRO 185 HD3 0.00 0.33 0.20 -0.04 3.65 4.14 2wkwA1 THR 186 H -0.08 0.09 -0.42 -0.55 8.28 7.31 2wkwA1 THR 186 HA 0.01 0.07 0.42 -0.75 4.39 4.13 2wkwA1 THR 186 HB -0.25 0.02 0.01 -0.04 4.32 4.06 2wkwA1 THR 186 HG23 0.14 0.03 -0.08 -0.04 1.22 1.26 2wkwA1 VAL 187 H -0.27 0.48 -0.28 -0.55 8.24 7.63 2wkwA1 VAL 187 HA -0.09 0.03 0.29 -0.75 4.13 3.61 2wkwA1 VAL 187 HB -0.14 0.17 0.01 -0.04 2.12 2.12 2wkwA1 VAL 187 HG13 -0.03 0.02 -0.25 -0.04 0.97 0.66 2wkwA1 VAL 187 HG23 -0.33 -0.03 0.03 -0.04 0.95 0.58 2wkwA1 ALA 188 H -0.05 0.23 -0.16 -0.55 8.40 7.87 2wkwA1 ALA 188 HA -0.01 0.10 0.33 -0.75 4.34 4.01 2wkwA1 ALA 188 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 2wkwA1 ASN 189 H -0.00 0.34 -0.35 -0.55 8.53 7.97 2wkwA1 ASN 189 HA 0.03 0.01 0.47 -0.75 4.76 4.52 2wkwA1 ASN 189 HB2 0.03 0.05 0.13 -0.04 2.88 3.05 2wkwA1 ASN 189 HB3 0.06 -0.05 -0.01 -0.04 2.79 2.75 2wkwA1 ASN 189 HD21 0.06 0.15 0.03 -0.04 7.03 7.22 2wkwA1 ASN 189 HD22 0.06 -0.16 -0.10 -0.04 7.74 7.50 2wkwA1 LEU 190 H 0.01 0.55 -0.13 -0.55 8.37 8.25 2wkwA1 LEU 190 HA 0.02 -0.00 0.45 -0.75 4.35 4.06 2wkwA1 LEU 190 HB2 0.01 0.15 0.08 -0.04 1.64 1.83 2wkwA1 LEU 190 HB3 0.01 -0.00 -0.05 -0.04 1.64 1.56 2wkwA1 LEU 190 HG 0.04 0.13 -0.03 -0.04 1.64 1.74 2wkwA1 LEU 190 HD13 0.10 -0.03 -0.16 -0.04 0.93 0.79 2wkwA1 LEU 190 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.77 2wkwA1 SER 191 H 0.00 0.36 -0.19 -0.55 8.46 8.09 2wkwA1 SER 191 HA -0.00 0.15 0.55 -0.75 4.49 4.43 2wkwA1 SER 191 HB2 0.00 0.04 0.09 -0.04 3.95 4.04 2wkwA1 SER 191 HB3 0.00 0.06 0.13 -0.04 3.93 4.08 2wkwA1 LYS 192 H 0.01 0.44 -0.11 -0.55 8.42 8.20 2wkwA1 LYS 192 HA 0.00 0.04 0.43 -0.75 4.32 4.03 2wkwA1 LYS 192 HB2 0.03 0.07 0.14 -0.04 1.87 2.07 2wkwA1 LYS 192 HB3 0.02 -0.05 0.02 -0.04 1.79 1.75 2wkwA1 LYS 192 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 2wkwA1 LYS 192 HG3 0.01 0.21 0.09 -0.04 1.46 1.73 2wkwA1 LYS 192 HD2 0.03 -0.05 -0.04 -0.04 1.69 1.59 2wkwA1 LYS 192 HD3 0.03 -0.05 0.02 -0.04 1.68 1.65 2wkwA1 LYS 192 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 2wkwA1 LYS 192 HE3 0.02 0.03 -0.03 -0.04 2.99 2.96 2wkwA1 LEU 193 H 0.02 0.54 -0.20 -0.55 8.37 8.18 2wkwA1 LEU 193 HA 0.02 0.01 0.42 -0.75 4.35 4.04 2wkwA1 LEU 193 HB2 0.06 -0.03 0.03 -0.04 1.64 1.66 2wkwA1 LEU 193 HB3 0.00 0.07 0.09 -0.04 1.64 1.76 2wkwA1 LEU 193 HG -0.12 0.06 -0.34 -0.04 1.64 1.20 2wkwA1 LEU 193 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.86 2wkwA1 LEU 193 HD23 0.00 -0.02 -0.13 -0.04 0.89 0.69 2wkwA1 ALA 194 H -0.02 0.65 -0.13 -0.55 8.40 8.35 2wkwA1 ALA 194 HA -0.06 -0.02 0.30 -0.75 4.34 3.81 2wkwA1 ALA 194 HB3 -0.03 0.04 -0.01 -0.04 1.41 1.37 2wkwA1 ILE 195 H -0.02 0.57 -0.27 -0.55 8.25 7.97 2wkwA1 ILE 195 HA -0.02 0.00 0.34 -0.75 4.18 3.75 2wkwA1 ILE 195 HB -0.01 0.04 0.11 -0.04 1.89 1.98 2wkwA1 ILE 195 HG12 -0.01 -0.11 -0.12 -0.04 1.49 1.21 2wkwA1 ILE 195 HG13 -0.01 0.21 0.00 -0.04 1.21 1.37 2wkwA1 ILE 195 HG23 -0.01 -0.03 -0.13 -0.04 0.93 0.72 2wkwA1 ILE 195 HD13 -0.00 -0.05 -0.09 -0.04 0.88 0.70 2wkwA1 LYS 196 H -0.04 0.55 -0.07 -0.55 8.42 8.31 2wkwA1 LYS 196 HA -0.05 -0.02 0.45 -0.75 4.32 3.94 2wkwA1 LYS 196 HB2 -0.06 -0.02 0.13 -0.04 1.87 1.88 2wkwA1 LYS 196 HB3 -0.08 0.10 0.12 -0.04 1.79 1.89 2wkwA1 LYS 196 HG2 -0.13 0.04 -0.21 -0.04 1.46 1.12 2wkwA1 LYS 196 HG3 -0.11 -0.06 0.02 -0.04 1.46 1.28 2wkwA1 LYS 196 HD2 -0.28 -0.06 -0.06 -0.04 1.69 1.25 2wkwA1 LYS 196 HD3 -0.15 -0.04 -0.04 -0.04 1.68 1.40 2wkwA1 LYS 196 HE2 -0.43 -0.09 -0.11 -0.04 2.99 2.33 2wkwA1 LYS 196 HE3 -0.10 0.10 -0.08 -0.04 2.99 2.88 2wkwA1 LEU 197 H -0.09 0.48 -0.34 -0.55 8.37 7.88 2wkwA1 LEU 197 HA -0.11 0.02 0.49 -0.75 4.35 4.00 2wkwA1 LEU 197 HB2 -0.13 0.03 -0.07 -0.04 1.64 1.43 2wkwA1 LEU 197 HB3 -0.14 0.07 -0.05 -0.04 1.64 1.48 2wkwA1 LEU 197 HG -0.26 0.07 -0.08 -0.04 1.64 1.33 2wkwA1 LEU 197 HD13 -0.63 -0.03 -0.18 -0.04 0.93 0.04 2wkwA1 LEU 197 HD23 -0.37 -0.02 -0.11 -0.04 0.89 0.34 2wkwA1 ASP 198 H -0.04 0.24 -0.41 -0.55 8.40 7.64 2wkwA1 ASP 198 HA -0.00 -0.05 0.35 -0.75 4.63 4.17 2wkwA1 ASP 198 HB2 -0.02 0.01 -0.15 -0.04 2.71 2.51 2wkwA1 ASP 198 HB3 -0.01 0.15 0.14 -0.04 2.70 2.94 2wkwA1 GLY 199 H -0.00 0.28 -0.06 -0.55 8.43 8.10 2wkwA1 GLY 199 HA2 0.02 -0.05 0.29 -0.51 4.01 3.76 2wkwA1 GLY 199 HA3 0.21 0.17 0.82 -0.51 4.01 4.70 2wkwA1 THR 200 H -0.03 0.55 0.41 -0.55 8.28 8.66 2wkwA1 THR 200 HA 0.06 0.24 0.67 -0.75 4.39 4.61 2wkwA1 THR 200 HB -0.08 0.08 -0.14 -0.04 4.32 4.14 2wkwA1 THR 200 HG23 -0.06 -0.02 -0.10 -0.04 1.22 1.00 2wkwA1 VAL 201 H 0.02 0.67 0.25 -0.55 8.24 8.64 2wkwA1 VAL 201 HA -0.04 0.16 0.98 -0.75 4.13 4.48 2wkwA1 VAL 201 HB -0.05 -0.07 0.12 -0.04 2.12 2.08 2wkwA1 VAL 201 HG13 -0.01 -0.02 -0.29 -0.04 0.97 0.61 2wkwA1 VAL 201 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.80 2wkwA1 LEU 202 H -0.04 0.61 0.35 -0.55 8.37 8.74 2wkwA1 LEU 202 HA -0.04 0.13 0.98 -0.75 4.35 4.67 2wkwA1 LEU 202 HB2 -0.08 -0.01 0.21 -0.04 1.64 1.72 2wkwA1 LEU 202 HB3 -0.04 -0.07 0.02 -0.04 1.64 1.50 2wkwA1 LEU 202 HG -0.04 0.12 -0.01 -0.04 1.64 1.66 2wkwA1 LEU 202 HD13 -0.04 -0.00 -0.04 -0.04 0.93 0.81 2wkwA1 LEU 202 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.71 2wkwA1 LEU 203 H -0.07 0.75 0.36 -0.55 8.37 8.87 2wkwA1 LEU 203 HA -0.03 0.42 1.15 -0.75 4.35 5.13 2wkwA1 LEU 203 HB2 -0.05 0.02 -0.10 -0.04 1.64 1.46 2wkwA1 LEU 203 HB3 -0.14 -0.07 0.12 -0.04 1.64 1.51 2wkwA1 LEU 203 HG 0.07 0.06 -0.01 -0.04 1.64 1.72 2wkwA1 LEU 203 HD13 0.11 -0.01 -0.10 -0.04 0.93 0.89 2wkwA1 LEU 203 HD23 0.01 -0.02 -0.25 -0.04 0.89 0.59 2wkwA1 SER 204 H 0.04 0.60 0.42 -0.55 8.46 8.98 2wkwA1 SER 204 HA 0.17 0.28 1.00 -0.75 4.49 5.18 2wkwA1 SER 204 HB2 0.00 -0.09 -0.13 -0.04 3.95 3.69 2wkwA1 SER 204 HB3 0.01 -0.02 -0.17 -0.04 3.93 3.71 2wkwA1 HIS 205 H 0.14 0.19 -0.10 -0.55 8.41 8.08 2wkwA1 HIS 205 HA 0.08 0.32 0.96 -0.75 4.63 5.24 2wkwA1 HIS 205 HB2 0.32 0.07 -0.28 -0.04 3.26 3.33 2wkwA1 HIS 205 HB3 0.12 -0.11 0.03 -0.04 3.20 3.20 2wkwA1 HIS 205 HD2 -0.15 0.19 0.05 -0.04 6.97 7.01 2wkwA1 HIS 205 HE1 -0.40 -0.04 -0.08 -0.04 7.75 7.19 2wkwA1 SER 206 H 0.02 0.63 -0.02 -0.55 8.46 8.55 2wkwA1 SER 206 HA 0.15 0.45 0.46 -0.75 4.49 4.80 2wkwA1 SER 206 HB2 -0.75 0.10 -0.10 -0.04 3.95 3.16 2wkwA1 SER 206 HB3 -0.17 -0.23 0.10 -0.04 3.93 3.59 2wkwA1 GLN 207 H -0.02 0.06 0.33 -0.55 8.47 8.30 2wkwA1 GLN 207 HA -0.04 0.09 0.53 -0.75 4.36 4.18 2wkwA1 GLN 207 HB2 0.00 -0.01 0.24 -0.04 2.15 2.34 2wkwA1 GLN 207 HB3 -0.01 -0.10 0.23 -0.04 2.02 2.09 2wkwA1 GLN 207 HG2 -0.05 0.06 -0.25 -0.04 2.40 2.12 2wkwA1 GLN 207 HG3 0.02 0.03 0.06 -0.04 2.39 2.46 2wkwA1 GLN 207 HE21 0.13 -0.08 0.06 -0.04 6.97 7.04 2wkwA1 GLN 207 HE22 0.05 0.05 0.04 -0.04 7.69 7.79 2wkwA1 SER 208 H -0.19 0.43 -0.06 -0.55 8.46 8.10 2wkwA1 SER 208 HA -1.47 0.10 0.67 -0.75 4.49 3.03 2wkwA1 SER 208 HB2 -0.61 -0.05 0.09 -0.04 3.95 3.34 2wkwA1 SER 208 HB3 -0.55 0.09 0.08 -0.04 3.93 3.51 2wkwA1 GLY 209 H -0.07 0.47 -0.80 -0.55 8.43 7.48 2wkwA1 GLY 209 HA2 0.06 -0.01 0.07 -0.51 4.01 3.62 2wkwA1 GLY 209 HA3 0.07 0.00 0.18 -0.51 4.01 3.76 2wkwA1 ILE 210 H 0.06 0.11 -0.24 -0.55 8.25 7.63 2wkwA1 ILE 210 HA 0.38 0.16 0.45 -0.75 4.18 4.42 2wkwA1 ILE 210 HB 0.09 0.07 0.03 -0.04 1.89 2.04 2wkwA1 ILE 210 HG12 0.07 0.00 -0.12 -0.04 1.49 1.40 2wkwA1 ILE 210 HG13 0.16 -0.10 -0.05 -0.04 1.21 1.18 2wkwA1 ILE 210 HG23 0.20 0.01 -0.08 -0.04 0.93 1.01 2wkwA1 ILE 210 HD13 -0.02 0.02 -0.28 -0.04 0.88 0.56 2wkwA1 TYR 211 H 0.16 0.28 -0.38 -0.55 8.29 7.79 2wkwA1 TYR 211 HA 0.04 -0.05 0.18 -0.75 4.56 3.97 2wkwA1 TYR 211 HB2 0.01 0.25 0.10 -0.04 3.06 3.39 2wkwA1 TYR 211 HB3 0.01 -0.03 -0.09 -0.04 2.98 2.82 2wkwA1 TYR 211 HD2 0.03 -0.01 -0.03 -0.04 7.15 7.10 2wkwA1 TYR 211 HE2 0.03 0.01 0.01 -0.04 6.85 6.86 2wkwA1 PRO 212 HA -0.03 0.05 0.36 -0.51 4.44 4.30 2wkwA1 PRO 212 HB2 -0.53 0.08 -0.09 -0.04 2.28 1.70 2wkwA1 PRO 212 HB3 -0.17 0.06 0.03 -0.04 2.02 1.91 2wkwA1 PRO 212 HG2 -0.19 0.09 -0.07 -0.04 2.03 1.82 2wkwA1 PRO 212 HG3 -0.05 -0.03 -0.09 -0.04 2.03 1.82 2wkwA1 PRO 212 HD2 -0.10 0.33 -0.27 -0.04 3.68 3.60 2wkwA1 PRO 212 HD3 0.05 0.19 0.02 -0.04 3.65 3.87 2wkwA1 PHE 213 H -0.14 0.27 -0.30 -0.55 8.34 7.62 2wkwA1 PHE 213 HA 0.05 0.12 0.47 -0.75 4.62 4.50 2wkwA1 PHE 213 HB2 -0.02 0.10 0.08 -0.04 3.15 3.27 2wkwA1 PHE 213 HB3 -0.02 -0.00 -0.01 -0.04 3.06 2.98 2wkwA1 PHE 213 HD2 0.03 0.02 0.02 -0.04 7.28 7.31 2wkwA1 PHE 213 HE2 0.14 0.03 -0.06 -0.04 7.38 7.46 2wkwA1 PHE 213 HZ 0.17 -0.02 -0.09 -0.04 7.32 7.33 2wkwA1 GLN 214 H 0.17 0.42 -0.09 -0.55 8.47 8.42 2wkwA1 GLN 214 HA 0.08 0.05 0.44 -0.75 4.36 4.18 2wkwA1 GLN 214 HB2 0.07 0.05 0.10 -0.04 2.15 2.33 2wkwA1 GLN 214 HB3 0.03 -0.04 -0.02 -0.04 2.02 1.94 2wkwA1 GLN 214 HG2 0.06 0.01 -0.03 -0.04 2.40 2.40 2wkwA1 GLN 214 HG3 0.12 0.07 -0.06 -0.04 2.39 2.48 2wkwA1 GLN 214 HE21 0.07 -0.05 -0.05 -0.04 6.97 6.90 2wkwA1 GLN 214 HE22 0.05 0.05 -0.07 -0.04 7.69 7.68 2wkwA1 THR 215 H 0.05 0.61 -0.13 -0.55 8.28 8.26 2wkwA1 THR 215 HA 0.01 -0.05 0.30 -0.75 4.39 3.90 2wkwA1 THR 215 HB 0.00 0.17 0.10 -0.04 4.32 4.55 2wkwA1 THR 215 HG23 -0.00 0.01 -0.18 -0.04 1.22 1.01 2wkwA1 ALA 216 H 0.04 0.49 -0.23 -0.55 8.40 8.15 2wkwA1 ALA 216 HA 0.03 0.15 0.12 -0.75 4.34 3.88 2wkwA1 ALA 216 HB3 0.06 0.02 0.03 -0.04 1.41 1.47 2wkwA1 ALA 217 H 0.08 0.52 -0.20 -0.55 8.40 8.26 2wkwA1 ALA 217 HA 0.06 0.08 0.38 -0.75 4.34 4.10 2wkwA1 ALA 217 HB3 0.06 -0.02 0.06 -0.04 1.41 1.47 2wkwA1 MET 218 H 0.03 0.42 -0.36 -0.55 8.47 8.01 2wkwA1 MET 218 HA 0.02 0.00 0.54 -0.75 4.52 4.32 2wkwA1 MET 218 HB2 0.01 0.00 0.05 -0.04 2.15 2.18 2wkwA1 MET 218 HB3 0.01 0.00 0.16 -0.04 2.03 2.16 2wkwA1 MET 218 HG2 0.01 0.06 -0.36 -0.04 2.63 2.29 2wkwA1 MET 218 HG3 0.01 0.00 -0.02 -0.04 2.56 2.51 2wkwA1 MET 218 HE3 0.00 -0.02 -0.03 -0.04 2.10 2.01 2wkwA1 ASN 219 H 0.02 0.68 -0.10 -0.55 8.53 8.59 2wkwA1 ASN 219 HA 0.01 0.10 0.52 -0.75 4.76 4.63 2wkwA1 ASN 219 HB2 0.01 0.08 -0.17 -0.04 2.88 2.76 2wkwA1 ASN 219 HB3 0.01 -0.04 0.03 -0.04 2.79 2.75 2wkwA1 ASN 219 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.95 2wkwA1 ASN 219 HD22 0.00 -0.04 -0.03 -0.04 7.74 7.64 2wkwA1 PRO 220 HA 0.02 0.06 0.45 -0.51 4.44 4.45 2wkwA1 PRO 220 HB2 0.01 -0.00 0.05 -0.04 2.28 2.30 2wkwA1 PRO 220 HB3 0.03 0.14 0.11 -0.04 2.02 2.26 2wkwA1 PRO 220 HG2 0.01 -0.05 0.01 -0.04 2.03 1.96 2wkwA1 PRO 220 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 2wkwA1 PRO 220 HD2 0.01 -0.01 0.17 -0.04 3.68 3.82 2wkwA1 PRO 220 HD3 0.02 0.23 0.11 -0.04 3.65 3.97 2wkwA1 LYS 221 H 0.00 0.03 -0.43 -0.55 8.42 7.47 2wkwA1 LYS 221 HA -0.00 0.03 0.27 -0.75 4.32 3.86 2wkwA1 LYS 221 HB2 0.00 -0.01 0.05 -0.04 1.87 1.87 2wkwA1 LYS 221 HB3 -0.00 0.00 0.02 -0.04 1.79 1.77 2wkwA1 LYS 221 HG2 -0.01 0.03 -0.23 -0.04 1.46 1.21 2wkwA1 LYS 221 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.40 2wkwA1 LYS 221 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 2wkwA1 LYS 221 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 2wkwA1 LYS 221 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2wkwA1 LYS 221 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.96 2wkwA1 GLY 222 H -0.01 0.16 0.10 -0.55 8.43 8.14 2wkwA1 GLY 222 HA2 -0.00 0.03 0.21 -0.51 4.01 3.73 2wkwA1 GLY 222 HA3 -0.02 0.11 0.24 -0.51 4.01 3.83 2wkwA1 ILE 223 H -0.02 0.48 -0.34 -0.55 8.25 7.82 2wkwA1 ILE 223 HA -0.04 0.13 0.98 -0.75 4.18 4.48 2wkwA1 ILE 223 HB -0.01 0.13 0.11 -0.04 1.89 2.08 2wkwA1 ILE 223 HG12 -0.03 -0.07 -0.14 -0.04 1.49 1.21 2wkwA1 ILE 223 HG13 -0.02 0.10 -0.38 -0.04 1.21 0.88 2wkwA1 ILE 223 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.71 2wkwA1 ILE 223 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.67 2wkwA1 THR 224 H -0.10 0.47 0.24 -0.55 8.28 8.34 2wkwA1 THR 224 HA -0.20 0.10 0.44 -0.75 4.39 3.97 2wkwA1 THR 224 HB -0.29 -0.05 -0.18 -0.04 4.32 3.75 2wkwA1 THR 224 HG23 -0.93 0.01 -0.06 -0.04 1.22 0.20 2wkwA1 ALA 225 H -0.06 0.21 0.22 -0.55 8.40 8.22 2wkwA1 ALA 225 HA 0.06 0.28 0.54 -0.75 4.34 4.46 2wkwA1 ALA 225 HB3 0.09 0.02 -0.09 -0.04 1.41 1.39 2wkwA1 ILE 226 H 0.19 0.74 0.31 -0.55 8.25 8.95 2wkwA1 ILE 226 HA -0.05 0.24 1.07 -0.75 4.18 4.69 2wkwA1 ILE 226 HB -0.01 0.04 0.11 -0.04 1.89 1.98 2wkwA1 ILE 226 HG12 -0.16 -0.03 -0.09 -0.04 1.49 1.17 2wkwA1 ILE 226 HG13 -0.03 0.02 -0.39 -0.04 1.21 0.77 2wkwA1 ILE 226 HG23 -0.60 -0.04 -0.19 -0.04 0.93 0.06 2wkwA1 ILE 226 HD13 -0.20 -0.01 -0.23 -0.04 0.88 0.40 2wkwA1 VAL 227 H -0.05 0.77 0.37 -0.55 8.24 8.79 2wkwA1 VAL 227 HA -0.16 0.27 0.98 -0.75 4.13 4.47 2wkwA1 VAL 227 HB -0.03 -0.07 0.15 -0.04 2.12 2.14 2wkwA1 VAL 227 HG13 -0.06 -0.03 -0.15 -0.04 0.97 0.68 2wkwA1 VAL 227 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.70 2wkwA1 SER 228 H -0.01 0.82 0.37 -0.55 8.46 9.10 2wkwA1 SER 228 HA 0.05 0.07 0.96 -0.75 4.49 4.82 2wkwA1 SER 228 HB2 0.12 0.06 -0.02 -0.04 3.95 4.07 2wkwA1 SER 228 HB3 0.24 -0.05 0.20 -0.04 3.93 4.28 2wkwA1 VAL 229 H 0.14 0.73 0.26 -0.55 8.24 8.81 2wkwA1 VAL 229 HA -0.01 0.08 0.90 -0.75 4.13 4.35 2wkwA1 VAL 229 HB 0.24 0.00 0.26 -0.04 2.12 2.59 2wkwA1 VAL 229 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.83 2wkwA1 VAL 229 HG23 0.27 0.01 -0.07 -0.04 0.95 1.12 2wkwA1 GLU 230 H -0.39 0.72 0.39 -0.55 8.60 8.77 2wkwA1 GLU 230 HA -1.04 0.07 0.36 -0.75 4.29 2.93 2wkwA1 GLU 230 HB2 -0.06 -0.01 0.03 -0.04 2.09 2.02 2wkwA1 GLU 230 HB3 -0.34 0.00 0.19 -0.04 1.99 1.81 2wkwA1 GLU 230 HG2 -0.90 0.04 0.26 -0.04 2.34 1.70 2wkwA1 GLU 230 HG3 -0.30 0.02 0.11 -0.04 2.34 2.13 2wkwA1 PRO 231 HA 0.10 -0.06 0.38 -0.51 4.44 4.36 2wkwA1 PRO 231 HB2 0.12 0.15 -0.27 -0.04 2.28 2.23 2wkwA1 PRO 231 HB3 0.14 -0.03 -0.11 -0.04 2.02 1.99 2wkwA1 PRO 231 HG2 0.22 0.02 -0.25 -0.04 2.03 1.97 2wkwA1 PRO 231 HG3 0.18 0.10 -0.14 -0.04 2.03 2.12 2wkwA1 PRO 231 HD2 -0.24 0.07 -0.02 -0.04 3.68 3.46 2wkwA1 PRO 231 HD3 -0.04 0.16 -0.27 -0.04 3.65 3.46 2wkwA1 GLY 232 H 0.07 0.50 0.20 -0.55 8.43 8.65 2wkwA1 GLY 232 HA2 -0.05 0.09 0.55 -0.51 4.01 4.08 2wkwA1 GLY 232 HA3 -0.02 -0.04 0.26 -0.51 4.01 3.70 2wkwA1 GLU 233 H 0.05 0.10 -0.11 -0.55 8.60 8.10 2wkwA1 GLU 233 HA 0.03 0.14 0.30 -0.75 4.29 4.00 2wkwA1 GLU 233 HB2 -0.03 0.12 0.01 -0.04 2.09 2.16 2wkwA1 GLU 233 HB3 -0.02 0.07 -0.08 -0.04 1.99 1.93 2wkwA1 GLU 233 HG2 0.02 -0.16 -0.08 -0.04 2.34 2.09 2wkwA1 GLU 233 HG3 -0.01 0.04 -0.28 -0.04 2.34 2.04 2wkwA1 CYS 234 H -0.03 0.16 -0.01 -0.55 8.50 8.07 2wkwA1 CYS 234 HA -0.36 0.15 0.70 -0.75 4.58 4.31 2wkwA1 CYS 234 HB2 -0.04 -0.05 -0.09 -0.04 2.97 2.75 2wkwA1 CYS 234 HB3 -0.43 0.16 -0.03 -0.04 2.97 2.64 2wkwA1 PRO 235 HA -0.24 0.01 0.43 -0.51 4.44 4.12 2wkwA1 PRO 235 HB2 -0.45 0.08 -0.19 -0.04 2.28 1.68 2wkwA1 PRO 235 HB3 -0.24 0.06 -0.01 -0.04 2.02 1.79 2wkwA1 PRO 235 HG2 -1.27 0.10 -0.03 -0.04 2.03 0.78 2wkwA1 PRO 235 HG3 -0.64 0.01 -0.02 -0.04 2.03 1.34 2wkwA1 PRO 235 HD2 -2.88 0.10 0.08 -0.04 3.68 0.94 2wkwA1 PRO 235 HD3 -1.47 0.11 0.11 -0.04 3.65 2.36 2wkwA1 LYS 236 H -0.07 0.07 0.08 -0.55 8.42 7.95 2wkwA1 LYS 236 HA 0.00 0.19 0.59 -0.75 4.32 4.35 2wkwA1 LYS 236 HB2 -0.00 -0.03 0.05 -0.04 1.87 1.85 2wkwA1 LYS 236 HB3 0.01 -0.05 0.03 -0.04 1.79 1.74 2wkwA1 LYS 236 HG2 -0.01 0.05 0.02 -0.04 1.46 1.48 2wkwA1 LYS 236 HG3 -0.03 0.00 0.03 -0.04 1.46 1.43 2wkwA1 LYS 236 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 2wkwA1 LYS 236 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2wkwA1 LYS 236 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.93 2wkwA1 LYS 236 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2wkwA1 PRO 237 HA 0.11 0.15 0.32 -0.51 4.44 4.52 2wkwA1 PRO 237 HB2 0.04 -0.01 0.02 -0.04 2.28 2.28 2wkwA1 PRO 237 HB3 0.05 0.09 0.06 -0.04 2.02 2.18 2wkwA1 PRO 237 HG2 0.04 0.02 0.03 -0.04 2.03 2.08 2wkwA1 PRO 237 HG3 0.07 0.07 -0.17 -0.04 2.03 1.97 2wkwA1 PRO 237 HD2 0.03 0.05 0.16 -0.04 3.68 3.88 2wkwA1 PRO 237 HD3 0.05 0.21 0.17 -0.04 3.65 4.05 2wkwA1 GLU 238 H 0.03 0.06 -0.32 -0.55 8.60 7.83 2wkwA1 GLU 238 HA 0.03 0.14 0.39 -0.75 4.29 4.09 2wkwA1 GLU 238 HB2 0.02 0.01 -0.08 -0.04 2.09 2.00 2wkwA1 GLU 238 HB3 0.02 0.04 0.10 -0.04 1.99 2.10 2wkwA1 GLU 238 HG2 0.02 0.03 0.00 -0.04 2.34 2.34 2wkwA1 GLU 238 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.30 2wkwA1 ASP 239 H 0.05 0.72 -0.53 -0.55 8.40 8.10 2wkwA1 ASP 239 HA 0.04 0.20 0.78 -0.75 4.63 4.89 2wkwA1 ASP 239 HB2 0.01 0.03 0.04 -0.04 2.71 2.74 2wkwA1 ASP 239 HB3 0.02 0.02 0.13 -0.04 2.70 2.83 2wkwA1 VAL 240 H 0.07 0.27 -0.29 -0.55 8.24 7.74 2wkwA1 VAL 240 HA 0.16 0.09 0.27 -0.75 4.13 3.90 2wkwA1 VAL 240 HB 0.07 -0.02 -0.01 -0.04 2.12 2.11 2wkwA1 VAL 240 HG13 0.19 0.01 -0.13 -0.04 0.97 0.99 2wkwA1 VAL 240 HG23 0.04 0.07 -0.18 -0.04 0.95 0.84 2wkwA1 LYS 241 H 0.05 0.09 -0.26 -0.55 8.42 7.75 2wkwA1 LYS 241 HA 0.04 0.11 0.21 -0.75 4.32 3.93 2wkwA1 LYS 241 HB2 0.03 0.00 0.06 -0.04 1.87 1.93 2wkwA1 LYS 241 HB3 0.03 0.01 -0.02 -0.04 1.79 1.78 2wkwA1 LYS 241 HG2 0.03 0.09 0.04 -0.04 1.46 1.57 2wkwA1 LYS 241 HG3 0.03 -0.04 0.01 -0.04 1.46 1.42 2wkwA1 LYS 241 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2wkwA1 LYS 241 HD3 0.02 0.02 0.02 -0.04 1.68 1.69 2wkwA1 LYS 241 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 2wkwA1 LYS 241 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 2wkwA1 PRO 242 HA 0.05 0.10 0.59 -0.51 4.44 4.67 2wkwA1 PRO 242 HB2 0.07 0.02 -0.07 -0.04 2.28 2.26 2wkwA1 PRO 242 HB3 0.05 0.09 0.12 -0.04 2.02 2.24 2wkwA1 PRO 242 HG2 0.05 0.02 0.03 -0.04 2.03 2.08 2wkwA1 PRO 242 HG3 0.04 0.01 0.03 -0.04 2.03 2.06 2wkwA1 PRO 242 HD2 0.06 0.34 -0.17 -0.04 3.68 3.87 2wkwA1 PRO 242 HD3 0.04 -0.02 -0.01 -0.04 3.65 3.62 2wkwA1 LEU 243 H 0.09 0.51 -0.51 -0.55 8.37 7.91 2wkwA1 LEU 243 HA 0.12 0.18 0.66 -0.75 4.35 4.55 2wkwA1 LEU 243 HB2 0.18 0.15 0.03 -0.04 1.64 1.97 2wkwA1 LEU 243 HB3 0.25 -0.02 0.08 -0.04 1.64 1.91 2wkwA1 LEU 243 HG 0.16 -0.01 -0.18 -0.04 1.64 1.58 2wkwA1 LEU 243 HD13 0.28 -0.04 -0.07 -0.04 0.93 1.06 2wkwA1 LEU 243 HD23 0.26 0.03 -0.13 -0.04 0.89 1.01 2wkwA1 THR 244 H 0.06 0.30 -0.14 -0.55 8.28 7.95 2wkwA1 THR 244 HA 0.05 -0.00 0.12 -0.75 4.39 3.80 2wkwA1 THR 244 HB 0.03 0.12 -0.22 -0.04 4.32 4.20 2wkwA1 THR 244 HG23 0.03 0.03 -0.11 -0.04 1.22 1.13 2wkwA1 SER 245 H 0.05 0.08 -0.40 -0.55 8.46 7.64 2wkwA1 SER 245 HA 0.02 0.21 0.80 -0.75 4.49 4.76 2wkwA1 SER 245 HB2 0.01 -0.00 0.13 -0.04 3.95 4.04 2wkwA1 SER 245 HB3 0.02 -0.05 -0.01 -0.04 3.93 3.84 2wkwA1 ILE 246 H 0.07 0.40 -0.22 -0.55 8.25 7.95 2wkwA1 ILE 246 HA 0.02 0.33 0.99 -0.75 4.18 4.76 2wkwA1 ILE 246 HB 0.10 -0.05 0.07 -0.04 1.89 1.97 2wkwA1 ILE 246 HG12 0.01 0.27 -0.06 -0.04 1.49 1.67 2wkwA1 ILE 246 HG13 0.04 -0.19 -0.32 -0.04 1.21 0.70 2wkwA1 ILE 246 HG23 0.06 0.03 -0.30 -0.04 0.93 0.67 2wkwA1 ILE 246 HD13 0.04 -0.04 -0.01 -0.04 0.88 0.83 2wkwA1 PRO 247 HA 0.18 0.21 0.63 -0.51 4.44 4.95 2wkwA1 PRO 247 HB2 -0.01 -0.11 0.10 -0.04 2.28 2.22 2wkwA1 PRO 247 HB3 -0.09 -0.02 0.12 -0.04 2.02 1.98 2wkwA1 PRO 247 HG2 -0.16 0.27 0.23 -0.04 2.03 2.33 2wkwA1 PRO 247 HG3 -0.07 -0.01 0.13 -0.04 2.03 2.03 2wkwA1 PRO 247 HD2 -0.03 0.38 0.43 -0.04 3.68 4.43 2wkwA1 PRO 247 HD3 -0.02 0.25 0.27 -0.04 3.65 4.11 2wkwA1 VAL 248 H 0.39 0.59 0.46 -0.55 8.24 9.13 2wkwA1 VAL 248 HA 0.25 0.23 1.08 -0.75 4.13 4.93 2wkwA1 VAL 248 HB 0.19 -0.05 0.15 -0.04 2.12 2.37 2wkwA1 VAL 248 HG13 0.43 -0.05 -0.21 -0.04 0.97 1.10 2wkwA1 VAL 248 HG23 0.39 0.08 -0.14 -0.04 0.95 1.24 2wkwA1 LEU 249 H -0.28 0.79 0.44 -0.55 8.37 8.77 2wkwA1 LEU 249 HA -0.51 0.26 1.03 -0.75 4.35 4.37 2wkwA1 LEU 249 HB2 -3.14 0.07 -0.00 -0.04 1.64 -1.47 2wkwA1 LEU 249 HB3 -1.04 -0.05 0.20 -0.04 1.64 0.71 2wkwA1 LEU 249 HG -0.44 -0.09 -0.25 -0.04 1.64 0.82 2wkwA1 LEU 249 HD13 -0.72 0.04 0.00 -0.04 0.93 0.22 2wkwA1 LEU 249 HD23 -0.52 -0.01 -0.06 -0.04 0.89 0.25 2wkwA1 VAL 250 H -0.11 0.60 0.38 -0.55 8.24 8.57 2wkwA1 VAL 250 HA 0.05 0.28 1.04 -0.75 4.13 4.75 2wkwA1 VAL 250 HB 0.13 -0.03 0.15 -0.04 2.12 2.33 2wkwA1 VAL 250 HG13 0.28 -0.01 -0.09 -0.04 0.97 1.10 2wkwA1 VAL 250 HG23 0.34 0.00 -0.11 -0.04 0.95 1.14 2wkwA1 VAL 251 H -0.04 0.54 0.38 -0.55 8.24 8.57 2wkwA1 VAL 251 HA 0.02 0.35 1.05 -0.75 4.13 4.80 2wkwA1 VAL 251 HB -0.00 -0.12 0.09 -0.04 2.12 2.05 2wkwA1 VAL 251 HG13 0.03 -0.00 -0.12 -0.04 0.97 0.84 2wkwA1 VAL 251 HG23 -0.07 0.02 -0.20 -0.04 0.95 0.66 2wkwA1 PHE 252 H 0.17 0.70 0.45 -0.55 8.34 9.10 2wkwA1 PHE 252 HA -0.02 0.10 1.00 -0.75 4.62 4.95 2wkwA1 PHE 252 HB2 -0.01 0.01 0.08 -0.04 3.15 3.19 2wkwA1 PHE 252 HB3 -0.01 0.05 0.01 -0.04 3.06 3.08 2wkwA1 PHE 252 HD2 -0.01 -0.01 -0.17 -0.04 7.28 7.05 2wkwA1 PHE 252 HE2 0.24 0.04 -0.11 -0.04 7.38 7.51 2wkwA1 PHE 252 HZ 0.21 0.12 -0.30 -0.04 7.32 7.31 2wkwA1 GLY 253 H 0.02 0.14 0.05 -0.55 8.43 8.10 2wkwA1 GLY 253 HA2 0.02 0.08 0.67 -0.51 4.01 4.27 2wkwA1 GLY 253 HA3 -0.00 0.11 0.29 -0.51 4.01 3.90 2wkwA1 ASP 254 H 0.03 0.64 0.19 -0.55 8.40 8.72 2wkwA1 ASP 254 HA -0.01 0.14 0.74 -0.75 4.63 4.74 2wkwA1 ASP 254 HB2 -0.00 -0.06 0.08 -0.04 2.71 2.69 2wkwA1 ASP 254 HB3 0.02 0.11 -0.01 -0.04 2.70 2.77 2wkwA1 HIS 255 H -0.22 0.10 0.15 -0.55 8.41 7.90 2wkwA1 HIS 255 HA -0.02 -0.03 0.33 -0.75 4.63 4.15 2wkwA1 HIS 255 HB2 0.04 0.29 -0.07 -0.04 3.26 3.49 2wkwA1 HIS 255 HB3 0.10 -0.01 0.18 -0.04 3.20 3.43 2wkwA1 HIS 255 HD2 -0.06 0.07 -0.23 -0.04 6.97 6.70 2wkwA1 HIS 255 HE1 -0.44 0.01 0.00 -0.04 7.75 7.28 2wkwA1 ILE 256 H 0.10 0.05 -0.18 -0.55 8.25 7.67 2wkwA1 ILE 256 HA 0.25 0.21 0.39 -0.75 4.18 4.27 2wkwA1 ILE 256 HB 0.10 -0.06 0.05 -0.04 1.89 1.93 2wkwA1 ILE 256 HG12 0.09 -0.03 -0.28 -0.04 1.49 1.22 2wkwA1 ILE 256 HG13 0.10 0.04 -0.09 -0.04 1.21 1.22 2wkwA1 ILE 256 HG23 0.16 -0.00 -0.30 -0.04 0.93 0.75 2wkwA1 ILE 256 HD13 0.13 -0.00 -0.17 -0.04 0.88 0.79 2wkwA1 GLU 257 H 0.12 0.07 -0.01 -0.55 8.60 8.23 2wkwA1 GLU 257 HA 0.13 0.11 0.23 -0.75 4.29 4.01 2wkwA1 GLU 257 HB2 0.06 -0.03 0.04 -0.04 2.09 2.12 2wkwA1 GLU 257 HB3 0.06 0.08 0.02 -0.04 1.99 2.10 2wkwA1 GLU 257 HG2 0.06 -0.08 0.05 -0.04 2.34 2.33 2wkwA1 GLU 257 HG3 0.04 0.06 0.01 -0.04 2.34 2.41 2wkwA1 GLU 258 H 0.19 0.03 -0.45 -0.55 8.60 7.82 2wkwA1 GLU 258 HA 0.01 0.00 0.50 -0.75 4.29 4.05 2wkwA1 GLU 258 HB2 -0.13 0.00 0.11 -0.04 2.09 2.02 2wkwA1 GLU 258 HB3 0.03 -0.03 0.03 -0.04 1.99 1.98 2wkwA1 GLU 258 HG2 0.27 -0.08 -0.14 -0.04 2.34 2.35 2wkwA1 GLU 258 HG3 0.07 0.10 -0.09 -0.04 2.34 2.38 2wkwA1 PHE 259 H 0.37 0.48 -0.41 -0.55 8.34 8.23 2wkwA1 PHE 259 HA 0.15 0.27 1.00 -0.75 4.62 5.28 2wkwA1 PHE 259 HB2 0.39 0.06 0.22 -0.04 3.15 3.78 2wkwA1 PHE 259 HB3 0.32 -0.10 0.10 -0.04 3.06 3.34 2wkwA1 PHE 259 HD2 0.23 0.05 0.05 -0.04 7.28 7.57 2wkwA1 PHE 259 HE2 0.34 0.01 0.06 -0.04 7.38 7.75 2wkwA1 PHE 259 HZ 0.21 -0.04 -0.30 -0.04 7.32 7.15 2wkwA1 PRO 260 HA 0.07 0.09 0.43 -0.51 4.44 4.52 2wkwA1 PRO 260 HB2 0.02 0.01 0.04 -0.04 2.28 2.32 2wkwA1 PRO 260 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 2wkwA1 PRO 260 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 2wkwA1 PRO 260 HG3 0.03 0.07 0.06 -0.04 2.03 2.14 2wkwA1 PRO 260 HD2 0.09 0.08 0.27 -0.04 3.68 4.08 2wkwA1 PRO 260 HD3 0.02 0.37 0.21 -0.04 3.65 4.21 2wkwA1 ARG 261 H 0.07 0.10 -0.18 -0.55 8.46 7.90 2wkwA1 ARG 261 HA -0.20 0.09 0.52 -0.75 4.34 4.00 2wkwA1 ARG 261 HB2 -0.18 -0.02 0.10 -0.04 1.90 1.76 2wkwA1 ARG 261 HB3 -0.29 -0.00 0.06 -0.04 1.80 1.53 2wkwA1 ARG 261 HG2 -1.51 0.04 -0.19 -0.04 1.67 -0.03 2wkwA1 ARG 261 HG3 -0.55 0.00 0.06 -0.04 1.67 1.14 2wkwA1 ARG 261 HD2 -0.26 -0.03 0.03 -0.04 3.22 2.92 2wkwA1 ARG 261 HD3 -0.54 0.06 0.03 -0.04 3.22 2.74 2wkwA1 TRP 262 H 0.24 0.25 -0.26 -0.55 7.97 7.65 2wkwA1 TRP 262 HA 0.10 0.15 0.52 -0.75 4.62 4.63 2wkwA1 TRP 262 HB2 0.17 0.11 0.17 -0.04 3.23 3.64 2wkwA1 TRP 262 HB3 0.15 -0.08 -0.01 -0.04 3.23 3.26 2wkwA1 TRP 262 HD1 -0.13 -0.00 0.04 -0.04 7.22 7.08 2wkwA1 TRP 262 HE1 -0.27 0.32 0.17 -0.04 10.20 10.38 2wkwA1 TRP 262 HE3 0.30 -0.09 0.01 -0.04 7.59 7.77 2wkwA1 TRP 262 HZ2 -0.84 -0.04 0.02 -0.04 7.44 6.54 2wkwA1 TRP 262 HZ3 0.08 0.15 -0.20 -0.04 7.13 7.12 2wkwA1 TRP 262 HH2 -0.19 0.01 -0.00 -0.04 7.19 6.97 2wkwA1 ALA 263 H 0.25 0.66 0.15 -0.55 8.40 8.91 2wkwA1 ALA 263 HA 0.13 -0.08 0.27 -0.75 4.34 3.91 2wkwA1 ALA 263 HB3 0.11 0.02 0.05 -0.04 1.41 1.54 2wkwA1 PRO 264 HA 0.03 0.02 0.42 -0.51 4.44 4.39 2wkwA1 PRO 264 HB2 -0.00 0.07 -0.07 -0.04 2.28 2.24 2wkwA1 PRO 264 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 2wkwA1 PRO 264 HG2 -0.02 0.15 0.05 -0.04 2.03 2.16 2wkwA1 PRO 264 HG3 0.01 -0.02 0.06 -0.04 2.03 2.04 2wkwA1 PRO 264 HD2 0.04 0.15 -0.53 -0.04 3.68 3.30 2wkwA1 PRO 264 HD3 0.06 0.03 0.07 -0.04 3.65 3.77 2wkwA1 ARG 265 H 0.09 0.36 -0.38 -0.55 8.46 7.98 2wkwA1 ARG 265 HA 0.08 0.04 0.48 -0.75 4.34 4.19 2wkwA1 ARG 265 HB2 0.40 0.09 0.14 -0.04 1.90 2.49 2wkwA1 ARG 265 HB3 0.40 0.03 -0.05 -0.04 1.80 2.14 2wkwA1 ARG 265 HG2 0.01 0.05 0.03 -0.04 1.67 1.71 2wkwA1 ARG 265 HG3 -0.05 -0.01 0.06 -0.04 1.67 1.63 2wkwA1 ARG 265 HD2 -0.59 0.01 0.06 -0.04 3.22 2.66 2wkwA1 ARG 265 HD3 -0.07 0.09 0.06 -0.04 3.22 3.26 2wkwA1 LEU 266 H -0.03 0.49 -0.04 -0.55 8.37 8.24 2wkwA1 LEU 266 HA -0.96 0.04 0.46 -0.75 4.35 3.13 2wkwA1 LEU 266 HB2 -0.61 -0.01 0.06 -0.04 1.64 1.04 2wkwA1 LEU 266 HB3 -0.14 0.15 0.13 -0.04 1.64 1.74 2wkwA1 LEU 266 HG -0.02 0.01 -0.23 -0.04 1.64 1.37 2wkwA1 LEU 266 HD13 -0.56 -0.01 -0.03 -0.04 0.93 0.30 2wkwA1 LEU 266 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 2wkwA1 LYS 267 H -0.01 0.43 -0.18 -0.55 8.42 8.10 2wkwA1 LYS 267 HA 0.10 0.01 0.35 -0.75 4.32 4.03 2wkwA1 LYS 267 HB2 0.03 0.02 0.09 -0.04 1.87 1.96 2wkwA1 LYS 267 HB3 0.03 0.10 0.14 -0.04 1.79 2.01 2wkwA1 LYS 267 HG2 0.03 -0.00 -0.16 -0.04 1.46 1.29 2wkwA1 LYS 267 HG3 0.02 -0.03 0.02 -0.04 1.46 1.44 2wkwA1 LYS 267 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 2wkwA1 LYS 267 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 2wkwA1 LYS 267 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 2wkwA1 LYS 267 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2wkwA1 ALA 268 H 0.03 0.62 -0.11 -0.55 8.40 8.40 2wkwA1 ALA 268 HA 0.05 -0.01 0.44 -0.75 4.34 4.07 2wkwA1 ALA 268 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 2wkwA1 CYS 269 H 0.05 0.60 -0.26 -0.55 8.50 8.34 2wkwA1 CYS 269 HA 0.20 0.04 0.56 -0.75 4.58 4.62 2wkwA1 CYS 269 HB2 0.06 0.10 0.13 -0.04 2.97 3.22 2wkwA1 CYS 269 HB3 0.22 -0.07 -0.01 -0.04 2.97 3.07 2wkwA1 HIS 270 H 0.03 0.63 -0.11 -0.55 8.41 8.42 2wkwA1 HIS 270 HA 0.02 -0.01 0.52 -0.75 4.63 4.41 2wkwA1 HIS 270 HB2 -0.01 0.17 0.21 -0.04 3.26 3.59 2wkwA1 HIS 270 HB3 -0.00 -0.04 -0.02 -0.04 3.20 3.09 2wkwA1 HIS 270 HD2 -0.07 -0.02 -0.16 -0.04 6.97 6.67 2wkwA1 HIS 270 HE1 -0.00 0.04 0.02 -0.04 7.75 7.76 2wkwA1 ALA 271 H 0.12 0.51 -0.12 -0.55 8.40 8.36 2wkwA1 ALA 271 HA 0.06 -0.00 0.42 -0.75 4.34 4.06 2wkwA1 ALA 271 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 2wkwA1 PHE 272 H 0.19 0.47 -0.25 -0.55 8.34 8.20 2wkwA1 PHE 272 HA -0.02 -0.01 0.36 -0.75 4.62 4.19 2wkwA1 PHE 272 HB2 -0.07 0.28 0.01 -0.04 3.15 3.33 2wkwA1 PHE 272 HB3 -0.04 0.03 0.18 -0.04 3.06 3.19 2wkwA1 PHE 272 HD2 -0.09 -0.01 -0.14 -0.04 7.28 7.01 2wkwA1 PHE 272 HE2 -0.12 0.00 -0.13 -0.04 7.38 7.09 2wkwA1 PHE 272 HZ -0.18 0.06 -0.10 -0.04 7.32 7.06 2wkwA1 ILE 273 H -0.06 0.61 -0.11 -0.55 8.25 8.14 2wkwA1 ILE 273 HA -0.60 0.02 0.28 -0.75 4.18 3.12 2wkwA1 ILE 273 HB -0.04 0.08 0.13 -0.04 1.89 2.02 2wkwA1 ILE 273 HG12 -0.02 0.20 0.02 -0.04 1.49 1.65 2wkwA1 ILE 273 HG13 -0.03 -0.09 -0.21 -0.04 1.21 0.84 2wkwA1 ILE 273 HG23 -0.05 -0.07 -0.31 -0.04 0.93 0.45 2wkwA1 ILE 273 HD13 -0.22 -0.03 -0.15 -0.04 0.88 0.44 2wkwA1 ASP 274 H -0.02 0.68 -0.11 -0.55 8.40 8.40 2wkwA1 ASP 274 HA -0.02 0.02 0.41 -0.75 4.63 4.28 2wkwA1 ASP 274 HB2 0.01 0.05 0.13 -0.04 2.71 2.86 2wkwA1 ASP 274 HB3 0.00 -0.04 0.02 -0.04 2.70 2.64 2wkwA1 ALA 275 H -0.03 0.54 -0.19 -0.55 8.40 8.17 2wkwA1 ALA 275 HA -0.01 -0.01 0.45 -0.75 4.34 4.02 2wkwA1 ALA 275 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 2wkwA1 LEU 276 H -0.19 0.54 -0.20 -0.55 8.37 7.97 2wkwA1 LEU 276 HA -0.05 0.03 0.43 -0.75 4.35 4.00 2wkwA1 LEU 276 HB2 -0.50 0.04 0.01 -0.04 1.64 1.15 2wkwA1 LEU 276 HB3 -0.32 0.07 0.09 -0.04 1.64 1.44 2wkwA1 LEU 276 HG -0.06 -0.10 -0.34 -0.04 1.64 1.10 2wkwA1 LEU 276 HD13 0.05 0.02 -0.15 -0.04 0.93 0.81 2wkwA1 LEU 276 HD23 -0.13 0.02 -0.14 -0.04 0.89 0.60 2wkwA1 ASN 277 H -0.08 0.61 -0.09 -0.55 8.53 8.42 2wkwA1 ASN 277 HA -0.01 0.17 0.34 -0.75 4.76 4.50 2wkwA1 ASN 277 HB2 -0.02 0.08 0.17 -0.04 2.88 3.07 2wkwA1 ASN 277 HB3 -0.00 -0.02 0.04 -0.04 2.79 2.76 2wkwA1 ASN 277 HD21 0.01 0.34 0.08 -0.04 7.03 7.42 2wkwA1 ASN 277 HD22 -0.01 -0.08 -0.03 -0.04 7.74 7.58 2wkwA1 ALA 278 H -0.02 0.49 -0.15 -0.55 8.40 8.17 2wkwA1 ALA 278 HA -0.00 0.02 0.41 -0.75 4.34 4.01 2wkwA1 ALA 278 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 2wkwA1 ALA 279 H -0.01 0.39 -0.40 -0.55 8.40 7.84 2wkwA1 ALA 279 HA 0.01 0.05 0.68 -0.75 4.34 4.32 2wkwA1 ALA 279 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 2wkwA1 GLY 280 H 0.00 0.38 -0.51 -0.55 8.43 7.76 2wkwA1 GLY 280 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 2wkwA1 GLY 280 HA3 0.01 0.04 0.69 -0.51 4.01 4.23 2wkwA1 GLY 281 H 0.00 0.37 0.11 -0.55 8.43 8.37 2wkwA1 GLY 281 HA2 0.02 0.43 0.64 -0.51 4.01 4.59 2wkwA1 GLY 281 HA3 0.01 -0.08 0.18 -0.51 4.01 3.62 2wkwA1 LYS 282 H 0.05 0.25 -0.07 -0.55 8.42 8.10 2wkwA1 LYS 282 HA 0.05 0.12 0.81 -0.75 4.32 4.55 2wkwA1 LYS 282 HB2 0.03 0.10 -0.17 -0.04 1.87 1.79 2wkwA1 LYS 282 HB3 0.07 -0.03 0.14 -0.04 1.79 1.93 2wkwA1 LYS 282 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.42 2wkwA1 LYS 282 HG3 0.07 -0.03 -0.02 -0.04 1.46 1.43 2wkwA1 LYS 282 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.57 2wkwA1 LYS 282 HD3 0.01 0.05 -0.01 -0.04 1.68 1.69 2wkwA1 LYS 282 HE2 -0.01 0.06 -0.06 -0.04 2.99 2.94 2wkwA1 LYS 282 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.92 2wkwA1 GLY 283 H 0.04 0.21 0.08 -0.55 8.43 8.22 2wkwA1 GLY 283 HA2 0.13 0.35 1.09 -0.51 4.01 5.07 2wkwA1 GLY 283 HA3 -0.04 -0.06 0.28 -0.51 4.01 3.68 2wkwA1 GLN 284 H 0.00 0.55 0.33 -0.55 8.47 8.80 2wkwA1 GLN 284 HA 0.03 0.10 0.72 -0.75 4.36 4.45 2wkwA1 GLN 284 HB2 0.18 0.11 -0.10 -0.04 2.15 2.30 2wkwA1 GLN 284 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 2wkwA1 GLN 284 HG2 -0.03 -0.10 -0.50 -0.04 2.40 1.73 2wkwA1 GLN 284 HG3 0.06 0.02 -0.03 -0.04 2.39 2.39 2wkwA1 GLN 284 HE21 0.10 0.01 -0.06 -0.04 6.97 6.98 2wkwA1 GLN 284 HE22 0.03 -0.05 -0.13 -0.04 7.69 7.50 2wkwA1 LEU 285 H 0.01 0.19 0.10 -0.55 8.37 8.13 2wkwA1 LEU 285 HA -0.02 0.23 1.03 -0.75 4.35 4.83 2wkwA1 LEU 285 HB2 -0.12 0.02 0.04 -0.04 1.64 1.54 2wkwA1 LEU 285 HB3 -0.11 -0.03 0.14 -0.04 1.64 1.60 2wkwA1 LEU 285 HG 0.02 0.15 -0.02 -0.04 1.64 1.74 2wkwA1 LEU 285 HD13 -0.43 0.00 -0.19 -0.04 0.93 0.28 2wkwA1 LEU 285 HD23 -0.18 -0.04 -0.34 -0.04 0.89 0.29 2wkwA1 MET 286 H -0.04 0.70 0.25 -0.55 8.47 8.83 2wkwA1 MET 286 HA 0.01 0.12 0.72 -0.75 4.52 4.61 2wkwA1 MET 286 HB2 -0.10 0.06 -0.03 -0.04 2.15 2.05 2wkwA1 MET 286 HB3 -0.08 -0.01 0.13 -0.04 2.03 2.03 2wkwA1 MET 286 HG2 0.00 -0.11 -0.24 -0.04 2.63 2.24 2wkwA1 MET 286 HG3 -0.00 0.05 -0.11 -0.04 2.56 2.46 2wkwA1 MET 286 HE3 -0.03 0.04 -0.09 -0.04 2.10 1.98 2wkwA1 SER 287 H 0.04 0.29 0.11 -0.55 8.46 8.36 2wkwA1 SER 287 HA 0.10 0.17 0.96 -0.75 4.49 4.97 2wkwA1 SER 287 HB2 0.08 0.05 0.03 -0.04 3.95 4.06 2wkwA1 SER 287 HB3 0.06 0.01 0.19 -0.04 3.93 4.15 2wkwA1 LEU 288 H 0.04 0.75 0.31 -0.55 8.37 8.93 2wkwA1 LEU 288 HA -0.02 0.04 0.27 -0.75 4.35 3.89 2wkwA1 LEU 288 HB2 -0.01 -0.05 0.18 -0.04 1.64 1.73 2wkwA1 LEU 288 HB3 -0.03 -0.01 0.01 -0.04 1.64 1.56 2wkwA1 LEU 288 HG 0.03 0.14 0.02 -0.04 1.64 1.79 2wkwA1 LEU 288 HD13 0.04 -0.04 -0.09 -0.04 0.93 0.80 2wkwA1 LEU 288 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 2wkwA1 PRO 289 HA -0.50 0.14 0.41 -0.51 4.44 3.99 2wkwA1 PRO 289 HB2 -0.02 0.05 -0.04 -0.04 2.28 2.23 2wkwA1 PRO 289 HB3 -0.06 -0.07 0.08 -0.04 2.02 1.92 2wkwA1 PRO 289 HG2 0.00 0.03 0.02 -0.04 2.03 2.03 2wkwA1 PRO 289 HG3 -0.02 -0.12 0.03 -0.04 2.03 1.88 2wkwA1 PRO 289 HD2 0.01 0.12 -0.02 -0.04 3.68 3.75 2wkwA1 PRO 289 HD3 -0.03 -0.02 -0.12 -0.04 3.65 3.44 2wkwA1 ALA 290 H -0.02 0.17 -0.30 -0.55 8.40 7.71 2wkwA1 ALA 290 HA 0.00 0.06 0.56 -0.75 4.34 4.21 2wkwA1 ALA 290 HB3 0.03 0.02 0.12 -0.04 1.41 1.53 2wkwA1 LEU 291 H -0.05 0.34 -0.33 -0.55 8.37 7.79 2wkwA1 LEU 291 HA -0.00 0.19 0.86 -0.75 4.35 4.65 2wkwA1 LEU 291 HB2 -0.02 0.02 0.08 -0.04 1.64 1.68 2wkwA1 LEU 291 HB3 -0.00 -0.01 0.16 -0.04 1.64 1.74 2wkwA1 LEU 291 HG 0.01 0.04 -0.11 -0.04 1.64 1.53 2wkwA1 LEU 291 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.83 2wkwA1 LEU 291 HD23 0.02 0.03 -0.05 -0.04 0.89 0.85 2wkwA1 GLY 292 H -0.10 0.36 -0.38 -0.55 8.43 7.77 2wkwA1 GLY 292 HA2 -0.00 0.01 0.27 -0.51 4.01 3.77 2wkwA1 GLY 292 HA3 0.01 0.08 0.40 -0.51 4.01 3.99 2wkwA1 VAL 293 H -0.23 0.52 -0.14 -0.55 8.24 7.85 2wkwA1 VAL 293 HA -0.06 0.14 0.83 -0.75 4.13 4.30 2wkwA1 VAL 293 HB -0.07 -0.04 0.02 -0.04 2.12 1.99 2wkwA1 VAL 293 HG13 -0.01 -0.03 -0.16 -0.04 0.97 0.73 2wkwA1 VAL 293 HG23 -0.02 0.06 -0.20 -0.04 0.95 0.75 2wkwA1 HIS 294 H 0.05 0.27 0.10 -0.55 8.41 8.28 2wkwA1 HIS 294 HA -0.02 0.08 0.80 -0.75 4.63 4.74 2wkwA1 HIS 294 HB2 -0.01 0.08 0.02 -0.04 3.26 3.32 2wkwA1 HIS 294 HB3 -0.03 -0.03 -0.01 -0.04 3.20 3.08 2wkwA1 HIS 294 HD2 -0.08 -0.11 -0.01 -0.04 6.97 6.72 2wkwA1 HIS 294 HE1 -0.01 0.06 -0.05 -0.04 7.75 7.71 2wkwA1 GLY 295 H 0.06 0.08 0.13 -0.55 8.43 8.15 2wkwA1 GLY 295 HA2 0.18 -0.02 0.20 -0.51 4.01 3.86 2wkwA1 GLY 295 HA3 0.12 0.44 0.46 -0.51 4.01 4.52 2wkwA1 ASN 296 H 0.05 0.09 -0.26 -0.55 8.53 7.85 2wkwA1 ASN 296 HA 0.05 -0.03 0.39 -0.75 4.76 4.42 2wkwA1 ASN 296 HB2 0.02 -0.08 0.08 -0.04 2.88 2.86 2wkwA1 ASN 296 HB3 0.01 0.13 -0.03 -0.04 2.79 2.86 2wkwA1 ASN 296 HD21 0.03 0.03 -0.13 -0.04 7.03 6.91 2wkwA1 ASN 296 HD22 0.01 -0.06 -0.01 -0.04 7.74 7.63 2wkwA1 SER 297 H 0.06 -0.00 0.10 -0.55 8.46 8.08 2wkwA1 SER 297 HA 0.06 0.33 0.60 -0.75 4.49 4.73 2wkwA1 SER 297 HB2 0.20 0.24 0.10 -0.04 3.95 4.44 2wkwA1 SER 297 HB3 0.23 -0.01 0.06 -0.04 3.93 4.16 2wkwA1 HIS 298 H -0.02 0.76 0.25 -0.55 8.41 8.86 2wkwA1 HIS 298 HA -0.25 0.06 0.49 -0.75 4.63 4.17 2wkwA1 HIS 298 HB2 -0.30 0.17 0.16 -0.04 3.26 3.26 2wkwA1 HIS 298 HB3 0.05 -0.08 0.16 -0.04 3.20 3.28 2wkwA1 HIS 298 HD2 0.47 -0.03 -0.10 -0.04 6.97 7.27 2wkwA1 HIS 298 HE1 0.04 0.27 0.16 -0.04 7.75 8.17 2wkwA1 MET 299 H -0.12 0.10 -0.27 -0.55 8.47 7.63 2wkwA1 MET 299 HA -0.44 0.19 0.62 -0.75 4.52 4.14 2wkwA1 MET 299 HB2 -0.12 -0.02 0.07 -0.04 2.15 2.03 2wkwA1 MET 299 HB3 -0.24 0.03 0.12 -0.04 2.03 1.90 2wkwA1 MET 299 HG2 -1.10 -0.05 -0.07 -0.04 2.63 1.37 2wkwA1 MET 299 HG3 -1.02 0.05 -0.03 -0.04 2.56 1.52 2wkwA1 MET 299 HE3 -0.36 0.01 -0.03 -0.04 2.10 1.68 2wkwA1 MET 300 H -0.27 0.45 -0.49 -0.55 8.47 7.61 2wkwA1 MET 300 HA -0.09 -0.07 0.14 -0.75 4.52 3.75 2wkwA1 MET 300 HB2 0.02 -0.03 -0.02 -0.04 2.15 2.08 2wkwA1 MET 300 HB3 -0.06 0.22 -0.01 -0.04 2.03 2.14 2wkwA1 MET 300 HG2 -0.17 0.04 -0.03 -0.04 2.63 2.43 2wkwA1 MET 300 HG3 0.01 0.03 -0.23 -0.04 2.56 2.32 2wkwA1 MET 300 HE3 -0.07 0.00 -0.16 -0.04 2.10 1.84 2wkwA1 MET 301 H -0.66 0.11 -0.30 -0.55 8.47 7.07 2wkwA1 MET 301 HA -1.34 0.12 0.50 -0.75 4.52 3.04 2wkwA1 MET 301 HB2 -2.05 -0.02 0.08 -0.04 2.15 0.12 2wkwA1 MET 301 HB3 -1.84 -0.01 0.01 -0.04 2.03 0.15 2wkwA1 MET 301 HG2 -0.82 0.20 -0.27 -0.04 2.63 1.70 2wkwA1 MET 301 HG3 -1.31 -0.03 -0.17 -0.04 2.56 1.01 2wkwA1 MET 301 HE3 -1.25 0.02 -0.04 -0.04 2.10 0.79 2wkwA1 GLN 302 H -0.37 0.40 -0.38 -0.55 8.47 7.57 2wkwA1 GLN 302 HA -0.32 0.23 0.87 -0.75 4.36 4.39 2wkwA1 GLN 302 HB2 -0.10 0.04 0.07 -0.04 2.15 2.11 2wkwA1 GLN 302 HB3 -0.27 -0.09 0.15 -0.04 2.02 1.77 2wkwA1 GLN 302 HG2 -0.30 0.14 -0.01 -0.04 2.40 2.19 2wkwA1 GLN 302 HG3 -0.43 -0.11 -0.18 -0.04 2.39 1.62 2wkwA1 GLN 302 HE21 -0.23 -0.07 -0.01 -0.04 6.97 6.62 2wkwA1 GLN 302 HE22 -0.36 0.42 0.11 -0.04 7.69 7.81 2wkwA1 ASP 303 H -0.19 0.15 -0.17 -0.55 8.40 7.64 2wkwA1 ASP 303 HA -0.27 0.07 0.30 -0.75 4.63 3.97 2wkwA1 ASP 303 HB2 -0.06 0.20 0.04 -0.04 2.71 2.85 2wkwA1 ASP 303 HB3 -0.06 -0.08 -0.05 -0.04 2.70 2.47 2wkwA1 ARG 304 H -0.16 0.90 0.33 -0.55 8.46 8.98 2wkwA1 ARG 304 HA -0.15 0.09 0.42 -0.75 4.34 3.96 2wkwA1 ARG 304 HB2 -0.09 0.01 0.18 -0.04 1.90 1.96 2wkwA1 ARG 304 HB3 -0.08 0.00 0.09 -0.04 1.80 1.76 2wkwA1 ARG 304 HG2 -0.17 -0.02 0.06 -0.04 1.67 1.50 2wkwA1 ARG 304 HG3 -0.22 0.05 0.03 -0.04 1.67 1.49 2wkwA1 ARG 304 HD2 -0.09 -0.00 0.01 -0.04 3.22 3.10 2wkwA1 ARG 304 HD3 -0.13 -0.08 -0.04 -0.04 3.22 2.93 2wkwA1 ASN 305 H -0.05 0.04 -0.27 -0.55 8.53 7.71 2wkwA1 ASN 305 HA -0.03 0.25 0.84 -0.75 4.76 5.06 2wkwA1 ASN 305 HB2 0.00 -0.02 0.15 -0.04 2.88 2.98 2wkwA1 ASN 305 HB3 -0.01 0.08 0.02 -0.04 2.79 2.84 2wkwA1 ASN 305 HD21 0.02 -0.04 -0.12 -0.04 7.03 6.85 2wkwA1 ASN 305 HD22 0.02 0.06 -0.03 -0.04 7.74 7.74 2wkwA1 ASN 306 H -0.04 0.63 -0.48 -0.55 8.53 8.09 2wkwA1 ASN 306 HA 0.17 0.03 0.26 -0.75 4.76 4.47 2wkwA1 ASN 306 HB2 0.07 -0.05 -0.01 -0.04 2.88 2.84 2wkwA1 ASN 306 HB3 -0.09 0.01 -0.21 -0.04 2.79 2.46 2wkwA1 ASN 306 HD21 -0.05 0.33 0.07 -0.04 7.03 7.34 2wkwA1 ASN 306 HD22 -0.18 0.39 0.11 -0.04 7.74 8.01 2wkwA1 LEU 307 H -0.05 0.19 -0.28 -0.55 8.37 7.68 2wkwA1 LEU 307 HA -0.28 0.07 0.45 -0.75 4.35 3.84 2wkwA1 LEU 307 HB2 -0.21 0.04 -0.00 -0.04 1.64 1.43 2wkwA1 LEU 307 HB3 -0.77 0.05 0.03 -0.04 1.64 0.90 2wkwA1 LEU 307 HG -0.17 -0.01 -0.01 -0.04 1.64 1.41 2wkwA1 LEU 307 HD13 -0.26 0.03 -0.00 -0.04 0.93 0.65 2wkwA1 LEU 307 HD23 -0.40 0.01 -0.21 -0.04 0.89 0.25 2wkwA1 GLN 308 H -0.02 0.18 -0.24 -0.55 8.47 7.85 2wkwA1 GLN 308 HA 0.01 0.10 0.55 -0.75 4.36 4.27 2wkwA1 GLN 308 HB2 0.01 0.02 0.08 -0.04 2.15 2.21 2wkwA1 GLN 308 HB3 0.02 0.12 0.13 -0.04 2.02 2.24 2wkwA1 GLN 308 HG2 0.02 -0.02 -0.30 -0.04 2.40 2.06 2wkwA1 GLN 308 HG3 0.02 0.01 0.00 -0.04 2.39 2.38 2wkwA1 GLN 308 HE21 0.02 0.03 -0.02 -0.04 6.97 6.96 2wkwA1 GLN 308 HE22 0.02 0.02 -0.03 -0.04 7.69 7.65 2wkwA1 VAL 309 H 0.09 0.44 -0.16 -0.55 8.24 8.05 2wkwA1 VAL 309 HA 0.06 0.03 0.39 -0.75 4.13 3.86 2wkwA1 VAL 309 HB 0.38 0.17 0.04 -0.04 2.12 2.67 2wkwA1 VAL 309 HG13 0.26 -0.03 -0.18 -0.04 0.97 0.99 2wkwA1 VAL 309 HG23 0.10 0.01 -0.08 -0.04 0.95 0.94 2wkwA1 ALA 310 H 0.01 0.57 -0.16 -0.55 8.40 8.27 2wkwA1 ALA 310 HA -0.63 -0.02 0.36 -0.75 4.34 3.29 2wkwA1 ALA 310 HB3 -0.35 0.04 0.05 -0.04 1.41 1.10 2wkwA1 ASP 311 H 0.03 0.52 -0.26 -0.55 8.40 8.14 2wkwA1 ASP 311 HA 0.08 0.02 0.38 -0.75 4.63 4.35 2wkwA1 ASP 311 HB2 0.05 0.12 0.18 -0.04 2.71 3.02 2wkwA1 ASP 311 HB3 0.06 -0.03 -0.01 -0.04 2.70 2.67 2wkwA1 LEU 312 H 0.01 0.48 -0.20 -0.55 8.37 8.11 2wkwA1 LEU 312 HA 0.04 0.03 0.43 -0.75 4.35 4.09 2wkwA1 LEU 312 HB2 0.01 0.12 0.14 -0.04 1.64 1.87 2wkwA1 LEU 312 HB3 0.02 -0.06 -0.03 -0.04 1.64 1.53 2wkwA1 LEU 312 HG 0.02 0.08 0.03 -0.04 1.64 1.74 2wkwA1 LEU 312 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 2wkwA1 LEU 312 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 2wkwA1 ILE 313 H -0.07 0.50 -0.19 -0.55 8.25 7.94 2wkwA1 ILE 313 HA -0.01 0.02 0.45 -0.75 4.18 3.89 2wkwA1 ILE 313 HB -0.26 0.07 0.12 -0.04 1.89 1.77 2wkwA1 ILE 313 HG12 -0.09 -0.04 -0.07 -0.04 1.49 1.26 2wkwA1 ILE 313 HG13 -0.06 0.07 -0.03 -0.04 1.21 1.14 2wkwA1 ILE 313 HG23 -0.14 -0.01 -0.16 -0.04 0.93 0.57 2wkwA1 ILE 313 HD13 -0.07 -0.03 -0.14 -0.04 0.88 0.59 2wkwA1 LEU 314 H -0.12 0.87 0.03 -0.55 8.37 8.61 2wkwA1 LEU 314 HA -0.22 -0.01 0.36 -0.75 4.35 3.73 2wkwA1 LEU 314 HB2 -0.05 0.06 0.09 -0.04 1.64 1.71 2wkwA1 LEU 314 HB3 -0.07 -0.00 0.01 -0.04 1.64 1.54 2wkwA1 LEU 314 HG -0.27 0.10 0.01 -0.04 1.64 1.43 2wkwA1 LEU 314 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 2wkwA1 LEU 314 HD23 -1.14 -0.01 -0.04 -0.04 0.89 -0.34 2wkwA1 ASP 315 H 0.03 0.58 -0.28 -0.55 8.40 8.18 2wkwA1 ASP 315 HA 0.03 0.01 0.42 -0.75 4.63 4.33 2wkwA1 ASP 315 HB2 0.04 0.01 0.09 -0.04 2.71 2.81 2wkwA1 ASP 315 HB3 0.07 0.12 0.14 -0.04 2.70 2.99 2wkwA1 TRP 316 H 0.23 0.41 -0.17 -0.55 7.97 7.89 2wkwA1 TRP 316 HA -0.02 0.02 0.40 -0.75 4.62 4.26 2wkwA1 TRP 316 HB2 -0.02 -0.02 0.09 -0.04 3.23 3.24 2wkwA1 TRP 316 HB3 -0.05 0.13 0.12 -0.04 3.23 3.39 2wkwA1 TRP 316 HD1 -0.00 -0.03 -0.05 -0.04 7.22 7.10 2wkwA1 TRP 316 HE1 0.00 0.02 -0.13 -0.04 10.20 10.05 2wkwA1 TRP 316 HE3 -0.07 0.06 -0.32 -0.04 7.59 7.22 2wkwA1 TRP 316 HZ2 0.01 0.04 -0.31 -0.04 7.44 7.14 2wkwA1 TRP 316 HZ3 -0.06 -0.04 -0.25 -0.04 7.13 6.74 2wkwA1 TRP 316 HH2 -0.01 0.16 -0.55 -0.04 7.19 6.76 2wkwA1 ILE 317 H 0.18 0.45 -0.23 -0.55 8.25 8.11 2wkwA1 ILE 317 HA -0.13 0.05 0.28 -0.75 4.18 3.62 2wkwA1 ILE 317 HB -0.09 0.05 0.10 -0.04 1.89 1.90 2wkwA1 ILE 317 HG12 0.25 -0.02 -0.13 -0.04 1.49 1.55 2wkwA1 ILE 317 HG13 0.23 0.19 -0.07 -0.04 1.21 1.52 2wkwA1 ILE 317 HG23 -0.05 -0.00 -0.21 -0.04 0.93 0.63 2wkwA1 ILE 317 HD13 -0.29 -0.04 -0.16 -0.04 0.88 0.36 2wkwA1 GLY 318 H -0.00 0.71 -0.05 -0.55 8.43 8.54 2wkwA1 GLY 318 HA2 0.01 -0.01 0.37 -0.51 4.01 3.87 2wkwA1 GLY 318 HA3 -0.00 0.05 0.30 -0.51 4.01 3.85 2wkwA1 ARG 319 H -0.14 0.48 -0.26 -0.55 8.46 7.98 2wkwA1 ARG 319 HA -0.11 0.01 0.51 -0.75 4.34 4.00 2wkwA1 ARG 319 HB2 -0.19 0.10 0.10 -0.04 1.90 1.87 2wkwA1 ARG 319 HB3 -0.15 -0.05 0.05 -0.04 1.80 1.62 2wkwA1 ARG 319 HG2 -0.06 -0.05 0.02 -0.04 1.67 1.54 2wkwA1 ARG 319 HG3 -0.05 0.09 0.03 -0.04 1.67 1.70 2wkwA1 ARG 319 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2wkwA1 ARG 319 HD3 -0.01 -0.06 -0.02 -0.04 3.22 3.08 2wkwA1 ASN 320 H -0.43 0.37 -0.33 -0.55 8.53 7.61 2wkwA1 ASN 320 HA -0.33 0.17 0.87 -0.75 4.76 4.71 2wkwA1 ASN 320 HB2 -1.40 0.10 0.06 -0.04 2.88 1.59 2wkwA1 ASN 320 HB3 -0.73 -0.01 0.12 -0.04 2.79 2.14 2wkwA1 ASN 320 HD21 -0.86 -0.11 -0.09 -0.04 7.03 5.93 2wkwA1 ASN 320 HD22 -1.59 0.48 0.04 -0.04 7.74 6.63 2wkwA1 THR 321 H -0.18 0.20 -0.14 -0.55 8.28 7.62 2wkwA1 THR 321 HA -0.15 0.28 0.97 -0.75 4.39 4.73 2wkwA1 THR 321 HB 0.01 -0.07 0.08 -0.04 4.32 4.30 2wkwA1 THR 321 HG23 -0.17 0.01 -0.17 -0.04 1.22 0.85 2wkwA1 ALA 322 H -0.08 0.11 -0.19 -0.55 8.40 7.70 2wkwA1 ALA 322 HA 0.00 0.04 0.18 -0.75 4.34 3.81 2wkwA1 ALA 322 HB3 -0.05 0.05 0.08 -0.04 1.41 1.46