============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. TYR 15 0.840 20.205 28.272 45.467 -99.200 -91.000 PHE 16 1.000 19.059 31.352 53.228 -99.200 -91.000 TYR 30 0.840 27.781 20.968 60.201 -99.200 -91.000 PHE 38 1.000 21.316 26.093 55.899 -99.200 -91.000 PHE 59 1.000 41.401 14.269 37.992 -99.200 -91.000 PHE 61 1.000 36.740 13.022 41.333 -99.200 -91.000 TYR 68 0.840 26.141 14.170 44.309 -99.200 -91.000 TRP 70 1.040 24.402 14.845 55.140 -99.200 -91.000 TRP6 70 1.020 23.763 17.118 54.992 -99.200 -91.000 HIS 81 0.900 34.099 27.321 46.385 -99.200 -91.000 TRP 85 1.040 40.503 30.379 44.139 -99.200 -91.000 TRP6 85 1.020 39.893 29.333 46.169 -99.200 -91.000 HIS 86 0.900 43.750 33.533 43.506 -99.200 -91.000 TRP 92 1.040 49.534 18.533 41.296 -99.200 -91.000 TRP6 92 1.020 48.480 19.154 39.270 -99.200 -91.000 HIS 108 0.900 41.027 20.089 39.149 -99.200 -91.000 HIS 115 0.900 33.510 11.282 40.668 -99.200 -91.000 TYR 116 0.840 31.565 15.267 42.106 -99.200 -91.000 TRP 123 1.040 30.556 21.660 38.335 -99.200 -91.000 TRP6 123 1.020 32.178 21.217 39.994 -99.200 -91.000 PHE 130 1.000 37.967 40.489 36.625 -99.200 -91.000 TRP 150 1.040 42.950 33.018 33.358 -99.200 -91.000 TRP6 150 1.020 41.915 32.062 35.260 -99.200 -91.000 PHE 155 1.000 32.946 30.621 33.017 -99.200 -91.000 TYR 169 0.840 34.520 35.647 37.802 -99.200 -91.000 TYR 172 0.840 37.782 38.363 47.368 -99.200 -91.000 TRP 177 1.040 26.992 49.858 39.247 -99.200 -91.000 TRP6 177 1.020 27.238 48.079 37.708 -99.200 -91.000 TRP 179 1.040 33.819 48.918 46.388 -99.200 -91.000 TRP6 179 1.020 35.125 47.507 47.773 -99.200 -91.000 TYR 186 0.840 27.910 45.338 33.451 -99.200 -91.000 PHE 192 1.000 34.245 35.713 29.440 -99.200 -91.000 PHE 204 1.000 27.083 39.200 41.850 -99.200 -91.000 HIS 207 0.900 32.776 35.400 52.146 -99.200 -91.000 PHE 208 1.000 27.632 41.967 51.537 -99.200 -91.000 TYR 214 0.840 23.263 45.365 51.621 -99.200 -91.000 PHE 218 1.000 24.622 41.811 46.487 -99.200 -91.000 PHE 225 1.000 27.762 41.433 37.089 -99.200 -91.000 TYR 247 0.840 22.748 37.075 57.626 -99.200 -91.000 TRP 266 1.040 32.201 29.941 53.156 -99.200 -91.000 TRP6 266 1.020 31.678 28.634 51.254 -99.200 -91.000 TRP 274 1.040 35.016 32.609 56.086 -99.200 -91.000 TRP6 274 1.020 36.534 33.821 54.739 -99.200 -91.000 PHE 283 1.000 20.371 27.910 62.372 -99.200 -91.000 TYR 293 0.840 16.017 30.526 61.179 -99.200 -91.000 TYR 340 0.840 -0.303 51.706 83.421 -99.200 -91.000 HIS 343 0.900 1.694 55.965 79.104 -99.200 -91.000 TRP 350 1.040 9.498 48.413 74.891 -99.200 -91.000 TRP6 350 1.020 11.001 47.561 76.505 -99.200 -91.000 TYR 352 0.840 14.436 43.066 66.640 -99.200 -91.000 TYR 361 0.840 13.823 53.719 80.461 -99.200 -91.000 TYR 380 0.840 22.189 43.406 83.807 -99.200 -91.000 TRP 383 1.040 24.984 41.582 79.001 -99.200 -91.000 TRP6 383 1.020 26.066 39.526 78.553 -99.200 -91.000 TRP 390 1.040 14.637 39.948 73.558 -99.200 -91.000 TRP6 390 1.020 13.594 38.533 75.136 -99.200 -91.000 TYR 423 0.840 4.712 28.428 80.541 -99.200 -91.000 TRP 433 1.040 4.088 40.105 72.553 -99.200 -91.000 TRP6 433 1.020 3.474 41.031 74.638 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1isyA1 ALA 1 HA -0.00 -0.02 0.13 -0.75 4.34 3.69 1isyA1 ALA 1 HB3 -0.01 -0.08 0.08 -0.04 1.41 1.37 1isyA1 GLU 2 H -0.01 -0.11 0.12 -0.55 8.60 8.06 1isyA1 GLU 2 HA -0.02 0.13 0.35 -0.75 4.29 4.00 1isyA1 GLU 2 HB2 -0.02 -0.01 0.16 -0.04 2.09 2.19 1isyA1 GLU 2 HB3 -0.01 0.29 -0.06 -0.04 1.99 2.17 1isyA1 GLU 2 HG2 -0.01 0.08 -0.12 -0.04 2.34 2.25 1isyA1 GLU 2 HG3 -0.01 -0.12 -0.23 -0.04 2.34 1.94 1isyA1 SER 3 H -0.01 0.03 0.17 -0.55 8.46 8.10 1isyA1 SER 3 HA 0.01 0.20 0.78 -0.75 4.49 4.72 1isyA1 SER 3 HB2 0.01 0.00 0.12 -0.04 3.95 4.04 1isyA1 SER 3 HB3 0.00 0.00 0.06 -0.04 3.93 3.96 1isyA1 THR 4 H -0.01 0.07 -0.03 -0.55 8.28 7.76 1isyA1 THR 4 HA 0.06 0.20 0.88 -0.75 4.39 4.78 1isyA1 THR 4 HB -0.04 0.06 0.14 -0.04 4.32 4.43 1isyA1 THR 4 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.05 1isyA1 LEU 5 H -0.11 0.16 0.18 -0.55 8.37 8.06 1isyA1 LEU 5 HA -0.28 0.07 0.35 -0.75 4.35 3.74 1isyA1 LEU 5 HB2 -0.35 0.24 0.20 -0.04 1.64 1.68 1isyA1 LEU 5 HB3 -0.92 -0.00 0.02 -0.04 1.64 0.70 1isyA1 LEU 5 HG -0.31 -0.04 0.11 -0.04 1.64 1.36 1isyA1 LEU 5 HD13 -0.53 -0.01 -0.01 -0.04 0.93 0.35 1isyA1 LEU 5 HD23 -0.90 0.01 -0.05 -0.04 0.89 -0.09 1isyA1 GLY 6 H -0.06 0.47 0.06 -0.55 8.43 8.36 1isyA1 GLY 6 HA2 0.19 -0.07 0.48 -0.51 4.01 4.10 1isyA1 GLY 6 HA3 0.08 0.14 0.22 -0.51 4.01 3.94 1isyA1 ALA 7 H 0.00 0.05 -0.23 -0.55 8.40 7.67 1isyA1 ALA 7 HA 0.02 0.11 0.36 -0.75 4.34 4.08 1isyA1 ALA 7 HB3 -0.00 0.01 -0.07 -0.04 1.41 1.30 1isyA1 ALA 8 H -0.02 0.43 -0.27 -0.55 8.40 8.00 1isyA1 ALA 8 HA -0.01 0.13 0.41 -0.75 4.34 4.11 1isyA1 ALA 8 HB3 -0.06 -0.01 -0.01 -0.04 1.41 1.29 1isyA1 ALA 9 H 0.05 0.54 -0.18 -0.55 8.40 8.27 1isyA1 ALA 9 HA 0.06 0.01 0.35 -0.75 4.34 4.01 1isyA1 ALA 9 HB3 0.17 -0.02 -0.18 -0.04 1.41 1.35 1isyA1 ALA 10 H 0.06 0.46 -0.18 -0.55 8.40 8.19 1isyA1 ALA 10 HA 0.05 0.16 0.44 -0.75 4.34 4.24 1isyA1 ALA 10 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 1isyA1 GLN 11 H 0.02 0.43 -0.34 -0.55 8.47 8.03 1isyA1 GLN 11 HA 0.01 -0.03 0.42 -0.75 4.36 4.01 1isyA1 GLN 11 HB2 0.01 0.27 0.16 -0.04 2.15 2.54 1isyA1 GLN 11 HB3 0.00 -0.10 0.06 -0.04 2.02 1.94 1isyA1 GLN 11 HG2 0.00 -0.13 0.10 -0.04 2.40 2.34 1isyA1 GLN 11 HG3 0.00 0.18 0.16 -0.04 2.39 2.70 1isyA1 GLN 11 HE21 -0.01 -0.16 -0.01 -0.04 6.97 6.76 1isyA1 GLN 11 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.61 1isyA1 SER 12 H 0.02 0.44 -0.30 -0.55 8.46 8.07 1isyA1 SER 12 HA 0.00 0.14 0.90 -0.75 4.49 4.79 1isyA1 SER 12 HB2 -0.00 -0.03 0.19 -0.04 3.95 4.06 1isyA1 SER 12 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 1isyA1 GLY 13 H 0.02 0.65 -0.23 -0.55 8.43 8.32 1isyA1 GLY 13 HA2 0.03 -0.00 0.37 -0.51 4.01 3.89 1isyA1 GLY 13 HA3 0.02 0.01 0.51 -0.51 4.01 4.05 1isyA1 ARG 14 H 0.02 0.28 -0.17 -0.55 8.46 8.04 1isyA1 ARG 14 HA -0.02 0.36 0.95 -0.75 4.34 4.87 1isyA1 ARG 14 HB2 -0.02 -0.00 -0.03 -0.04 1.90 1.81 1isyA1 ARG 14 HB3 -0.16 -0.22 0.12 -0.04 1.80 1.50 1isyA1 ARG 14 HG2 -0.07 0.17 -0.14 -0.04 1.67 1.59 1isyA1 ARG 14 HG3 -0.03 0.07 -0.26 -0.04 1.67 1.42 1isyA1 ARG 14 HD2 -0.03 -0.11 -0.11 -0.04 3.22 2.93 1isyA1 ARG 14 HD3 -0.10 -0.21 -0.21 -0.04 3.22 2.66 1isyA1 TYR 15 H -0.39 0.24 0.36 -0.55 8.29 7.95 1isyA1 TYR 15 HA 0.09 0.25 0.82 -0.75 4.56 4.97 1isyA1 TYR 15 HB2 0.06 -0.11 -0.14 -0.04 3.06 2.84 1isyA1 TYR 15 HB3 0.04 0.15 -0.20 -0.04 2.98 2.93 1isyA1 TYR 15 HD2 0.01 0.06 -0.41 -0.04 7.15 6.77 1isyA1 TYR 15 HE2 -0.02 -0.01 -0.40 -0.04 6.85 6.37 1isyA1 PHE 16 H 0.39 0.19 0.11 -0.55 8.34 8.48 1isyA1 PHE 16 HA 0.23 0.38 0.97 -0.75 4.62 5.45 1isyA1 PHE 16 HB2 0.11 0.10 -0.16 -0.04 3.15 3.15 1isyA1 PHE 16 HB3 0.19 -0.07 0.03 -0.04 3.06 3.18 1isyA1 PHE 16 HD2 0.31 0.04 -0.10 -0.04 7.28 7.49 1isyA1 PHE 16 HE2 0.21 -0.04 -0.05 -0.04 7.38 7.46 1isyA1 PHE 16 HZ 0.17 -0.08 -0.09 -0.04 7.32 7.27 1isyA1 GLY 17 H 0.10 0.61 0.28 -0.55 8.43 8.87 1isyA1 GLY 17 HA2 0.26 0.14 1.09 -0.51 4.01 4.99 1isyA1 GLY 17 HA3 0.06 -0.01 0.27 -0.51 4.01 3.83 1isyA1 THR 18 H -0.21 0.50 0.32 -0.55 8.28 8.34 1isyA1 THR 18 HA -0.30 0.34 0.85 -0.75 4.39 4.52 1isyA1 THR 18 HB -2.14 0.06 -0.15 -0.04 4.32 2.05 1isyA1 THR 18 HG23 -0.50 -0.01 -0.22 -0.04 1.22 0.45 1isyA1 ALA 19 H -0.36 0.01 0.25 -0.55 8.40 7.76 1isyA1 ALA 19 HA -0.42 0.27 0.86 -0.75 4.34 4.30 1isyA1 ALA 19 HB3 -1.36 -0.01 -0.04 -0.04 1.41 -0.04 1isyA1 ILE 20 H -0.22 0.69 0.31 -0.55 8.25 8.48 1isyA1 ILE 20 HA -0.09 0.15 0.90 -0.75 4.18 4.39 1isyA1 ILE 20 HB -0.09 -0.01 0.01 -0.04 1.89 1.76 1isyA1 ILE 20 HG12 -0.09 0.00 -0.28 -0.04 1.49 1.08 1isyA1 ILE 20 HG13 0.05 0.12 -0.14 -0.04 1.21 1.19 1isyA1 ILE 20 HG23 -0.26 -0.02 -0.30 -0.04 0.93 0.31 1isyA1 ILE 20 HD13 -0.26 0.03 -0.14 -0.04 0.88 0.47 1isyA1 ALA 21 H -0.05 0.25 0.13 -0.55 8.40 8.18 1isyA1 ALA 21 HA -0.12 0.04 0.86 -0.75 4.34 4.36 1isyA1 ALA 21 HB3 -0.19 0.04 0.10 -0.04 1.41 1.31 1isyA1 SER 22 H -0.08 0.15 0.14 -0.55 8.46 8.12 1isyA1 SER 22 HA -0.14 0.14 0.31 -0.75 4.49 4.04 1isyA1 SER 22 HB2 -0.03 0.10 0.05 -0.04 3.95 4.04 1isyA1 SER 22 HB3 -0.02 0.04 0.12 -0.04 3.93 4.03 1isyA1 GLY 23 H -0.12 0.04 -0.27 -0.55 8.43 7.53 1isyA1 GLY 23 HA2 -0.09 0.14 0.40 -0.51 4.01 3.95 1isyA1 GLY 23 HA3 -0.11 0.05 0.26 -0.51 4.01 3.70 1isyA1 LYS 24 H -0.32 0.38 -0.29 -0.55 8.42 7.63 1isyA1 LYS 24 HA -0.31 0.17 0.76 -0.75 4.32 4.19 1isyA1 LYS 24 HB2 -1.27 0.09 0.10 -0.04 1.87 0.75 1isyA1 LYS 24 HB3 -1.37 -0.04 0.15 -0.04 1.79 0.49 1isyA1 LYS 24 HG2 -0.38 0.04 -0.00 -0.04 1.46 1.08 1isyA1 LYS 24 HG3 -0.35 -0.08 -0.09 -0.04 1.46 0.89 1isyA1 LYS 24 HD2 -0.52 -0.05 0.07 -0.04 1.69 1.16 1isyA1 LYS 24 HD3 -0.60 -0.04 0.05 -0.04 1.68 1.04 1isyA1 LYS 24 HE2 -0.16 -0.01 0.00 -0.04 2.99 2.78 1isyA1 LYS 24 HE3 -0.10 0.04 0.07 -0.04 2.99 2.96 1isyA1 LEU 25 H -0.25 0.35 -0.26 -0.55 8.37 7.67 1isyA1 LEU 25 HA -0.20 0.06 0.39 -0.75 4.35 3.85 1isyA1 LEU 25 HB2 -0.19 0.16 0.07 -0.04 1.64 1.64 1isyA1 LEU 25 HB3 -0.28 0.05 0.07 -0.04 1.64 1.44 1isyA1 LEU 25 HG -0.34 -0.05 -0.08 -0.04 1.64 1.13 1isyA1 LEU 25 HD13 -0.28 0.00 -0.08 -0.04 0.93 0.52 1isyA1 LEU 25 HD23 -1.30 0.01 -0.08 -0.04 0.89 -0.52 1isyA1 GLY 26 H -0.12 0.10 -0.70 -0.55 8.43 7.16 1isyA1 GLY 26 HA2 -0.02 0.20 0.67 -0.51 4.01 4.36 1isyA1 GLY 26 HA3 -0.04 0.03 0.24 -0.51 4.01 3.72 1isyA1 ASP 27 H -0.07 0.52 -0.28 -0.55 8.40 8.03 1isyA1 ASP 27 HA -0.01 0.12 0.75 -0.75 4.63 4.74 1isyA1 ASP 27 HB2 -0.09 0.04 0.12 -0.04 2.71 2.74 1isyA1 ASP 27 HB3 -0.04 0.14 0.31 -0.04 2.70 3.07 1isyA1 SER 28 H 0.02 0.26 0.14 -0.55 8.46 8.34 1isyA1 SER 28 HA 0.05 0.12 0.36 -0.75 4.49 4.27 1isyA1 SER 28 HB2 0.03 0.05 0.03 -0.04 3.95 4.02 1isyA1 SER 28 HB3 0.03 0.09 0.08 -0.04 3.93 4.10 1isyA1 ALA 29 H 0.03 0.08 -0.16 -0.55 8.40 7.79 1isyA1 ALA 29 HA 0.00 0.14 0.42 -0.75 4.34 4.15 1isyA1 ALA 29 HB3 0.02 0.02 0.04 -0.04 1.41 1.44 1isyA1 TYR 30 H 0.12 0.08 -0.29 -0.55 8.29 7.65 1isyA1 TYR 30 HA -0.07 0.02 0.46 -0.75 4.56 4.21 1isyA1 TYR 30 HB2 -0.07 -0.09 0.13 -0.04 3.06 2.99 1isyA1 TYR 30 HB3 -0.09 0.32 0.24 -0.04 2.98 3.40 1isyA1 TYR 30 HD2 -0.16 0.05 -0.11 -0.04 7.15 6.90 1isyA1 TYR 30 HE2 -0.25 -0.05 -0.02 -0.04 6.85 6.49 1isyA1 THR 31 H 0.13 0.64 0.05 -0.55 8.28 8.56 1isyA1 THR 31 HA 0.01 -0.02 0.37 -0.75 4.39 4.00 1isyA1 THR 31 HB 0.30 0.04 -0.02 -0.04 4.32 4.60 1isyA1 THR 31 HG23 0.01 0.05 0.01 -0.04 1.22 1.24 1isyA1 THR 32 H 0.03 0.57 -0.24 -0.55 8.28 8.09 1isyA1 THR 32 HA 0.03 0.04 0.36 -0.75 4.39 4.07 1isyA1 THR 32 HB -0.02 0.04 0.13 -0.04 4.32 4.43 1isyA1 THR 32 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 1isyA1 ILE 33 H -0.12 0.31 -0.24 -0.55 8.25 7.65 1isyA1 ILE 33 HA -0.22 0.06 0.49 -0.75 4.18 3.76 1isyA1 ILE 33 HB -0.35 0.04 0.16 -0.04 1.89 1.70 1isyA1 ILE 33 HG12 -0.31 0.02 0.06 -0.04 1.49 1.21 1isyA1 ILE 33 HG13 -0.17 0.11 0.13 -0.04 1.21 1.23 1isyA1 ILE 33 HG23 -1.04 -0.03 -0.11 -0.04 0.93 -0.29 1isyA1 ILE 33 HD13 -0.27 -0.04 0.03 -0.04 0.88 0.56 1isyA1 ALA 34 H -0.18 0.56 0.01 -0.55 8.40 8.24 1isyA1 ALA 34 HA 0.28 -0.05 0.32 -0.75 4.34 4.13 1isyA1 ALA 34 HB3 -0.10 -0.03 0.02 -0.04 1.41 1.26 1isyA1 SER 35 H 0.23 0.69 -0.04 -0.55 8.46 8.80 1isyA1 SER 35 HA 0.02 0.10 0.41 -0.75 4.49 4.27 1isyA1 SER 35 HB2 -0.09 0.04 0.06 -0.04 3.95 3.93 1isyA1 SER 35 HB3 0.18 -0.10 0.09 -0.04 3.93 4.06 1isyA1 ARG 36 H -0.01 0.24 -0.33 -0.55 8.46 7.80 1isyA1 ARG 36 HA -0.04 0.13 0.61 -0.75 4.34 4.29 1isyA1 ARG 36 HB2 -0.04 0.00 0.13 -0.04 1.90 1.95 1isyA1 ARG 36 HB3 -0.08 0.08 0.24 -0.04 1.80 2.00 1isyA1 ARG 36 HG2 -0.05 -0.07 -0.26 -0.04 1.67 1.26 1isyA1 ARG 36 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.60 1isyA1 ARG 36 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.08 1isyA1 ARG 36 HD3 -0.04 0.02 0.01 -0.04 3.22 3.17 1isyA1 GLU 37 H -0.18 0.56 0.10 -0.55 8.60 8.53 1isyA1 GLU 37 HA -0.17 0.01 0.73 -0.75 4.29 4.11 1isyA1 GLU 37 HB2 -0.97 0.08 0.06 -0.04 2.09 1.22 1isyA1 GLU 37 HB3 -0.55 -0.15 0.11 -0.04 1.99 1.36 1isyA1 GLU 37 HG2 -0.17 0.12 0.11 -0.04 2.34 2.36 1isyA1 GLU 37 HG3 -0.04 -0.06 0.04 -0.04 2.34 2.23 1isyA1 PHE 38 H 0.00 0.45 -0.05 -0.55 8.34 8.20 1isyA1 PHE 38 HA 0.17 0.22 1.21 -0.75 4.62 5.46 1isyA1 PHE 38 HB2 0.11 0.09 0.07 -0.04 3.15 3.37 1isyA1 PHE 38 HB3 0.14 -0.05 0.26 -0.04 3.06 3.37 1isyA1 PHE 38 HD2 0.24 0.16 -0.20 -0.04 7.28 7.44 1isyA1 PHE 38 HE2 0.20 -0.06 -0.12 -0.04 7.38 7.35 1isyA1 PHE 38 HZ 0.28 -0.04 -0.03 -0.04 7.32 7.48 1isyA1 ASN 39 H 0.29 0.36 0.31 -0.55 8.53 8.94 1isyA1 ASN 39 HA 0.05 0.41 0.92 -0.75 4.76 5.40 1isyA1 ASN 39 HB2 0.05 0.07 0.27 -0.04 2.88 3.23 1isyA1 ASN 39 HB3 0.06 0.06 0.00 -0.04 2.79 2.87 1isyA1 ASN 39 HD21 0.14 0.17 0.13 -0.04 7.03 7.43 1isyA1 ASN 39 HD22 0.08 0.04 -0.05 -0.04 7.74 7.77 1isyA1 MET 40 H 0.16 0.23 0.08 -0.55 8.47 8.39 1isyA1 MET 40 HA -0.12 0.19 0.65 -0.75 4.52 4.48 1isyA1 MET 40 HB2 -0.36 0.10 -0.29 -0.04 2.15 1.56 1isyA1 MET 40 HB3 -0.04 -0.14 -0.20 -0.04 2.03 1.61 1isyA1 MET 40 HG2 -0.97 -0.01 -0.29 -0.04 2.63 1.32 1isyA1 MET 40 HG3 -0.25 -0.05 -0.39 -0.04 2.56 1.83 1isyA1 MET 40 HE3 -0.69 0.02 -0.19 -0.04 2.10 1.20 1isyA1 VAL 41 H -0.10 0.60 0.18 -0.55 8.24 8.37 1isyA1 VAL 41 HA -0.05 0.21 1.06 -0.75 4.13 4.60 1isyA1 VAL 41 HB 0.02 0.13 -0.03 -0.04 2.12 2.19 1isyA1 VAL 41 HG13 0.05 -0.05 -0.30 -0.04 0.97 0.63 1isyA1 VAL 41 HG23 0.21 -0.00 -0.30 -0.04 0.95 0.81 1isyA1 THR 42 H -0.10 0.48 0.32 -0.55 8.28 8.43 1isyA1 THR 42 HA -0.07 0.31 0.97 -0.75 4.39 4.85 1isyA1 THR 42 HB -0.03 -0.07 -0.02 -0.04 4.32 4.17 1isyA1 THR 42 HG23 0.09 0.06 -0.21 -0.04 1.22 1.12 1isyA1 ALA 43 H -0.02 0.26 0.12 -0.55 8.40 8.21 1isyA1 ALA 43 HA -0.05 0.13 0.64 -0.75 4.34 4.30 1isyA1 ALA 43 HB3 0.05 -0.02 0.10 -0.04 1.41 1.50 1isyA1 GLU 44 H -0.14 0.63 0.31 -0.55 8.60 8.84 1isyA1 GLU 44 HA -0.20 0.13 0.30 -0.75 4.29 3.76 1isyA1 GLU 44 HB2 -0.43 0.00 -0.16 -0.04 2.09 1.46 1isyA1 GLU 44 HB3 -0.14 -0.12 0.03 -0.04 1.99 1.71 1isyA1 GLU 44 HG2 -0.01 -0.01 -0.19 -0.04 2.34 2.09 1isyA1 GLU 44 HG3 -0.25 0.03 -0.00 -0.04 2.34 2.08 1isyA1 ASN 45 H 0.05 -0.19 -0.04 -0.55 8.53 7.81 1isyA1 ASN 45 HA 0.20 0.28 0.82 -0.75 4.76 5.31 1isyA1 ASN 45 HB2 0.06 -0.08 -0.03 -0.04 2.88 2.78 1isyA1 ASN 45 HB3 0.09 0.03 0.02 -0.04 2.79 2.89 1isyA1 ASN 45 HD21 0.07 0.05 -0.13 -0.04 7.03 6.98 1isyA1 ASN 45 HD22 0.02 -0.10 -0.13 -0.04 7.74 7.50 1isyA1 GLU 46 H 0.08 -0.11 0.06 -0.55 8.60 8.09 1isyA1 GLU 46 HA 0.12 0.15 0.36 -0.75 4.29 4.16 1isyA1 GLU 46 HB2 0.10 0.04 -0.00 -0.04 2.09 2.18 1isyA1 GLU 46 HB3 0.13 -0.03 -0.28 -0.04 1.99 1.77 1isyA1 GLU 46 HG2 0.05 0.12 -0.05 -0.04 2.34 2.43 1isyA1 GLU 46 HG3 0.06 0.06 -0.02 -0.04 2.34 2.40 1isyA1 MET 47 H 0.19 0.11 -0.39 -0.55 8.47 7.83 1isyA1 MET 47 HA 0.32 0.26 0.92 -0.75 4.52 5.27 1isyA1 MET 47 HB2 0.18 0.08 0.01 -0.04 2.15 2.38 1isyA1 MET 47 HB3 0.37 -0.00 -0.03 -0.04 2.03 2.32 1isyA1 MET 47 HG2 0.28 0.08 -0.10 -0.04 2.63 2.86 1isyA1 MET 47 HG3 0.12 -0.16 -0.19 -0.04 2.56 2.28 1isyA1 MET 47 HE3 -0.27 -0.00 -0.11 -0.04 2.10 1.68 1isyA1 LYS 48 H 0.21 0.20 -0.14 -0.55 8.42 8.12 1isyA1 LYS 48 HA 0.22 0.06 0.66 -0.75 4.32 4.51 1isyA1 LYS 48 HB2 0.17 0.03 0.11 -0.04 1.87 2.14 1isyA1 LYS 48 HB3 0.20 -0.05 0.15 -0.04 1.79 2.04 1isyA1 LYS 48 HG2 0.22 -0.02 -0.08 -0.04 1.46 1.54 1isyA1 LYS 48 HG3 0.24 -0.02 -0.03 -0.04 1.46 1.62 1isyA1 LYS 48 HD2 0.22 -0.02 0.10 -0.04 1.69 1.95 1isyA1 LYS 48 HD3 0.37 -0.03 0.01 -0.04 1.68 1.99 1isyA1 LYS 48 HE2 0.51 -0.06 -0.05 -0.04 2.99 3.34 1isyA1 LYS 48 HE3 0.40 0.28 0.11 -0.04 2.99 3.73 1isyA1 ILE 49 H 0.15 0.16 0.15 -0.55 8.25 8.17 1isyA1 ILE 49 HA 0.17 0.16 0.39 -0.75 4.18 4.14 1isyA1 ILE 49 HB -0.15 -0.00 0.15 -0.04 1.89 1.84 1isyA1 ILE 49 HG12 -0.14 0.19 0.07 -0.04 1.49 1.57 1isyA1 ILE 49 HG13 0.12 -0.03 0.07 -0.04 1.21 1.33 1isyA1 ILE 49 HG23 -0.66 0.01 -0.05 -0.04 0.93 0.19 1isyA1 ILE 49 HD13 -0.03 -0.03 -0.04 -0.04 0.88 0.74 1isyA1 ASP 50 H -0.03 0.26 0.02 -0.55 8.40 8.10 1isyA1 ASP 50 HA -0.05 0.12 0.35 -0.75 4.63 4.30 1isyA1 ASP 50 HB2 -0.05 -0.05 -0.04 -0.04 2.71 2.53 1isyA1 ASP 50 HB3 -0.13 0.07 -0.17 -0.04 2.70 2.43 1isyA1 ALA 51 H 0.09 0.07 -0.50 -0.55 8.40 7.52 1isyA1 ALA 51 HA 0.05 0.07 0.52 -0.75 4.34 4.23 1isyA1 ALA 51 HB3 0.11 -0.02 -0.02 -0.04 1.41 1.44 1isyA1 THR 52 H 0.17 0.27 -0.28 -0.55 8.28 7.89 1isyA1 THR 52 HA -0.01 0.43 1.06 -0.75 4.39 5.11 1isyA1 THR 52 HB 0.20 -0.10 0.01 -0.04 4.32 4.39 1isyA1 THR 52 HG23 0.36 -0.01 -0.07 -0.04 1.22 1.46 1isyA1 GLU 53 H 0.14 0.51 -0.07 -0.55 8.60 8.64 1isyA1 GLU 53 HA -0.23 0.32 0.86 -0.75 4.29 4.48 1isyA1 GLU 53 HB2 0.00 -0.00 -0.12 -0.04 2.09 1.93 1isyA1 GLU 53 HB3 0.27 0.02 0.13 -0.04 1.99 2.37 1isyA1 GLU 53 HG2 0.38 -0.11 -0.24 -0.04 2.34 2.32 1isyA1 GLU 53 HG3 -0.58 0.15 -0.08 -0.04 2.34 1.78 1isyA1 PRO 54 HA 0.12 0.05 0.47 -0.51 4.44 4.58 1isyA1 PRO 54 HB2 -0.01 -0.00 -0.01 -0.04 2.28 2.21 1isyA1 PRO 54 HB3 0.02 -0.04 0.09 -0.04 2.02 2.05 1isyA1 PRO 54 HG2 -0.03 -0.02 -0.03 -0.04 2.03 1.91 1isyA1 PRO 54 HG3 0.01 0.12 -0.03 -0.04 2.03 2.08 1isyA1 PRO 54 HD2 -0.10 0.38 0.11 -0.04 3.68 4.03 1isyA1 PRO 54 HD3 -0.06 0.08 -0.60 -0.04 3.65 3.03 1isyA1 GLN 55 H -0.10 0.44 -0.15 -0.55 8.47 8.12 1isyA1 GLN 55 HA -0.46 0.04 0.71 -0.75 4.36 3.89 1isyA1 GLN 55 HB2 -0.12 0.00 -0.15 -0.04 2.15 1.85 1isyA1 GLN 55 HB3 -0.24 0.02 -0.05 -0.04 2.02 1.71 1isyA1 GLN 55 HG2 -0.19 0.02 -0.02 -0.04 2.40 2.16 1isyA1 GLN 55 HG3 -0.43 0.03 0.01 -0.04 2.39 1.96 1isyA1 GLN 55 HE21 -0.03 -0.03 0.03 -0.04 6.97 6.90 1isyA1 GLN 55 HE22 -0.09 0.02 0.00 -0.04 7.69 7.59 1isyA1 ARG 56 H -1.81 0.09 0.07 -0.55 8.46 6.26 1isyA1 ARG 56 HA -1.31 0.05 0.37 -0.75 4.34 2.69 1isyA1 ARG 56 HB2 -2.38 -0.03 0.08 -0.04 1.90 -0.48 1isyA1 ARG 56 HB3 -0.83 0.01 0.11 -0.04 1.80 1.05 1isyA1 ARG 56 HG2 -0.38 0.05 -0.22 -0.04 1.67 1.07 1isyA1 ARG 56 HG3 -0.54 0.00 0.01 -0.04 1.67 1.10 1isyA1 ARG 56 HD2 -0.10 -0.02 -0.03 -0.04 3.22 3.03 1isyA1 ARG 56 HD3 -0.23 -0.00 -0.03 -0.04 3.22 2.92 1isyA1 GLY 57 H -0.48 0.15 0.14 -0.55 8.43 7.70 1isyA1 GLY 57 HA2 -0.08 0.02 0.34 -0.51 4.01 3.77 1isyA1 GLY 57 HA3 -0.18 0.13 0.61 -0.51 4.01 4.06 1isyA1 GLN 58 H -0.43 0.50 -0.42 -0.55 8.47 7.57 1isyA1 GLN 58 HA -0.10 0.15 0.89 -0.75 4.36 4.54 1isyA1 GLN 58 HB2 -0.23 -0.03 -0.01 -0.04 2.15 1.84 1isyA1 GLN 58 HB3 -0.14 -0.01 -0.03 -0.04 2.02 1.80 1isyA1 GLN 58 HG2 -0.11 -0.05 -0.08 -0.04 2.40 2.11 1isyA1 GLN 58 HG3 -0.08 0.02 -0.03 -0.04 2.39 2.26 1isyA1 GLN 58 HE21 -0.07 -0.00 -0.11 -0.04 6.97 6.74 1isyA1 GLN 58 HE22 -0.05 -0.02 -0.06 -0.04 7.69 7.53 1isyA1 PHE 59 H 0.10 0.17 0.11 -0.55 8.34 8.17 1isyA1 PHE 59 HA -0.22 0.37 0.98 -0.75 4.62 4.99 1isyA1 PHE 59 HB2 -0.15 -0.04 0.09 -0.04 3.15 3.01 1isyA1 PHE 59 HB3 -0.93 0.02 -0.00 -0.04 3.06 2.10 1isyA1 PHE 59 HD2 -0.08 0.08 -0.11 -0.04 7.28 7.13 1isyA1 PHE 59 HE2 0.01 0.01 -0.03 -0.04 7.38 7.32 1isyA1 PHE 59 HZ 0.08 0.04 -0.12 -0.04 7.32 7.28 1isyA1 ASN 60 H -0.37 0.91 0.33 -0.55 8.53 8.86 1isyA1 ASN 60 HA -0.17 0.06 0.91 -0.75 4.76 4.82 1isyA1 ASN 60 HB2 -0.09 0.04 -0.11 -0.04 2.88 2.68 1isyA1 ASN 60 HB3 -0.08 0.19 0.22 -0.04 2.79 3.09 1isyA1 ASN 60 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.96 1isyA1 ASN 60 HD22 -0.03 0.05 -0.02 -0.04 7.74 7.70 1isyA1 PHE 61 H -0.06 0.19 0.13 -0.55 8.34 8.05 1isyA1 PHE 61 HA 0.07 0.27 0.99 -0.75 4.62 5.19 1isyA1 PHE 61 HB2 -0.35 0.05 0.04 -0.04 3.15 2.85 1isyA1 PHE 61 HB3 -0.16 -0.03 0.13 -0.04 3.06 2.96 1isyA1 PHE 61 HD2 -0.26 -0.02 -0.03 -0.04 7.28 6.94 1isyA1 PHE 61 HE2 -0.12 0.01 -0.05 -0.04 7.38 7.18 1isyA1 PHE 61 HZ -0.41 0.05 -0.28 -0.04 7.32 6.63 1isyA1 SER 62 H 0.08 0.14 -0.01 -0.55 8.46 8.12 1isyA1 SER 62 HA 0.14 0.13 0.38 -0.75 4.49 4.38 1isyA1 SER 62 HB2 0.06 -0.04 0.12 -0.04 3.95 4.06 1isyA1 SER 62 HB3 0.07 0.05 0.01 -0.04 3.93 4.03 1isyA1 ALA 63 H 0.10 0.19 -0.06 -0.55 8.40 8.09 1isyA1 ALA 63 HA 0.09 0.08 0.44 -0.75 4.34 4.20 1isyA1 ALA 63 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 1isyA1 GLY 64 H 0.22 0.19 -0.22 -0.55 8.43 8.08 1isyA1 GLY 64 HA2 0.20 -0.12 0.30 -0.51 4.01 3.89 1isyA1 GLY 64 HA3 0.38 0.20 0.23 -0.51 4.01 4.31 1isyA1 ASP 65 H 0.34 0.82 -0.10 -0.55 8.40 8.91 1isyA1 ASP 65 HA 0.46 0.03 0.38 -0.75 4.63 4.74 1isyA1 ASP 65 HB2 0.25 0.08 0.11 -0.04 2.71 3.12 1isyA1 ASP 65 HB3 0.26 -0.03 0.00 -0.04 2.70 2.89 1isyA1 ARG 66 H 0.19 0.36 -0.35 -0.55 8.46 8.11 1isyA1 ARG 66 HA 0.15 0.05 0.40 -0.75 4.34 4.19 1isyA1 ARG 66 HB2 0.11 0.14 0.23 -0.04 1.90 2.34 1isyA1 ARG 66 HB3 0.08 -0.06 0.08 -0.04 1.80 1.86 1isyA1 ARG 66 HG2 0.05 0.00 -0.00 -0.04 1.67 1.67 1isyA1 ARG 66 HG3 0.09 0.00 0.03 -0.04 1.67 1.75 1isyA1 ARG 66 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.23 1isyA1 ARG 66 HD3 0.10 0.03 0.00 -0.04 3.22 3.31 1isyA1 VAL 67 H 0.14 0.40 -0.10 -0.55 8.24 8.14 1isyA1 VAL 67 HA 0.12 0.03 0.39 -0.75 4.13 3.91 1isyA1 VAL 67 HB 0.10 0.13 0.11 -0.04 2.12 2.42 1isyA1 VAL 67 HG13 0.04 -0.02 -0.19 -0.04 0.97 0.77 1isyA1 VAL 67 HG23 0.01 -0.01 0.02 -0.04 0.95 0.94 1isyA1 TYR 68 H 0.26 0.54 -0.12 -0.55 8.29 8.43 1isyA1 TYR 68 HA 0.02 0.01 0.31 -0.75 4.56 4.15 1isyA1 TYR 68 HB2 -0.05 -0.04 0.02 -0.04 3.06 2.95 1isyA1 TYR 68 HB3 0.16 0.03 0.13 -0.04 2.98 3.27 1isyA1 TYR 68 HD2 -0.01 -0.03 -0.09 -0.04 7.15 6.98 1isyA1 TYR 68 HE2 -0.01 0.13 -0.02 -0.04 6.85 6.91 1isyA1 ASN 69 H 0.22 0.71 -0.13 -0.55 8.53 8.79 1isyA1 ASN 69 HA -0.16 0.04 0.41 -0.75 4.76 4.29 1isyA1 ASN 69 HB2 0.15 0.07 0.13 -0.04 2.88 3.19 1isyA1 ASN 69 HB3 0.08 -0.05 -0.01 -0.04 2.79 2.77 1isyA1 ASN 69 HD21 0.20 -0.07 -0.04 -0.04 7.03 7.08 1isyA1 ASN 69 HD22 0.17 -0.04 -0.10 -0.04 7.74 7.73 1isyA1 TRP 70 H 0.25 0.44 -0.23 -0.55 7.97 7.89 1isyA1 TRP 70 HA -0.03 0.02 0.38 -0.75 4.62 4.23 1isyA1 TRP 70 HB2 0.01 0.01 0.10 -0.04 3.23 3.31 1isyA1 TRP 70 HB3 -0.01 0.04 0.10 -0.04 3.23 3.32 1isyA1 TRP 70 HD1 0.01 -0.00 -0.00 -0.04 7.22 7.18 1isyA1 TRP 70 HE1 0.01 -0.01 -0.02 -0.04 10.20 10.13 1isyA1 TRP 70 HE3 -0.03 0.07 -0.29 -0.04 7.59 7.30 1isyA1 TRP 70 HZ2 -0.02 -0.01 -0.03 -0.04 7.44 7.34 1isyA1 TRP 70 HZ3 -0.03 -0.01 -0.21 -0.04 7.13 6.84 1isyA1 TRP 70 HH2 -0.02 -0.02 -0.39 -0.04 7.19 6.72 1isyA1 ALA 71 H 0.13 0.47 -0.32 -0.55 8.40 8.14 1isyA1 ALA 71 HA -0.21 -0.00 0.26 -0.75 4.34 3.64 1isyA1 ALA 71 HB3 -0.04 0.03 -0.03 -0.04 1.41 1.33 1isyA1 VAL 72 H -0.38 0.51 0.04 -0.55 8.24 7.85 1isyA1 VAL 72 HA -0.21 0.12 0.42 -0.75 4.13 3.71 1isyA1 VAL 72 HB -0.33 -0.01 0.13 -0.04 2.12 1.87 1isyA1 VAL 72 HG13 -0.11 -0.01 -0.07 -0.04 0.97 0.74 1isyA1 VAL 72 HG23 -0.59 0.04 0.08 -0.04 0.95 0.43 1isyA1 GLN 73 H -0.22 0.58 -0.18 -0.55 8.47 8.10 1isyA1 GLN 73 HA -0.14 -0.01 0.40 -0.75 4.36 3.85 1isyA1 GLN 73 HB2 -0.22 0.10 0.10 -0.04 2.15 2.09 1isyA1 GLN 73 HB3 -0.15 -0.09 0.04 -0.04 2.02 1.79 1isyA1 GLN 73 HG2 -0.09 0.08 0.10 -0.04 2.40 2.45 1isyA1 GLN 73 HG3 -0.04 -0.11 -0.02 -0.04 2.39 2.18 1isyA1 GLN 73 HE21 -0.02 -0.03 -0.00 -0.04 6.97 6.88 1isyA1 GLN 73 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.61 1isyA1 ASN 74 H -0.45 0.41 -0.47 -0.55 8.53 7.48 1isyA1 ASN 74 HA -0.30 0.10 0.88 -0.75 4.76 4.69 1isyA1 ASN 74 HB2 -1.10 0.14 0.11 -0.04 2.88 1.99 1isyA1 ASN 74 HB3 -0.58 -0.01 0.19 -0.04 2.79 2.35 1isyA1 ASN 74 HD21 -0.82 -0.16 -0.03 -0.04 7.03 5.98 1isyA1 ASN 74 HD22 -1.62 0.61 0.10 -0.04 7.74 6.79 1isyA1 GLY 75 H -0.21 0.40 -0.24 -0.55 8.43 7.84 1isyA1 GLY 75 HA2 -0.11 -0.02 0.29 -0.51 4.01 3.67 1isyA1 GLY 75 HA3 -0.11 0.04 0.53 -0.51 4.01 3.96 1isyA1 LYS 76 H -0.18 0.46 -0.04 -0.55 8.42 8.11 1isyA1 LYS 76 HA -0.05 0.31 0.85 -0.75 4.32 4.67 1isyA1 LYS 76 HB2 -0.10 -0.11 -0.18 -0.04 1.87 1.44 1isyA1 LYS 76 HB3 -0.03 -0.13 -0.44 -0.04 1.79 1.15 1isyA1 LYS 76 HG2 0.07 -0.20 -0.50 -0.04 1.46 0.79 1isyA1 LYS 76 HG3 -0.05 0.27 -0.45 -0.04 1.46 1.20 1isyA1 LYS 76 HD2 -0.38 0.08 -0.27 -0.04 1.69 1.08 1isyA1 LYS 76 HD3 -0.11 -0.22 -0.22 -0.04 1.68 1.09 1isyA1 LYS 76 HE2 -0.43 -0.21 -0.06 -0.04 2.99 2.26 1isyA1 LYS 76 HE3 0.10 -0.05 -0.08 -0.04 2.99 2.93 1isyA1 GLN 77 H -0.08 0.44 0.18 -0.55 8.47 8.46 1isyA1 GLN 77 HA -0.08 0.16 0.61 -0.75 4.36 4.30 1isyA1 GLN 77 HB2 -0.15 -0.00 0.10 -0.04 2.15 2.05 1isyA1 GLN 77 HB3 -0.11 -0.12 0.15 -0.04 2.02 1.90 1isyA1 GLN 77 HG2 -0.04 0.03 0.02 -0.04 2.40 2.36 1isyA1 GLN 77 HG3 -0.05 0.07 -0.01 -0.04 2.39 2.36 1isyA1 GLN 77 HE21 0.00 0.04 -0.01 -0.04 6.97 6.96 1isyA1 GLN 77 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 1isyA1 VAL 78 H -0.10 0.17 0.24 -0.55 8.24 8.01 1isyA1 VAL 78 HA -0.13 0.27 1.09 -0.75 4.13 4.61 1isyA1 VAL 78 HB -0.03 0.04 0.08 -0.04 2.12 2.16 1isyA1 VAL 78 HG13 -0.17 -0.02 -0.23 -0.04 0.97 0.51 1isyA1 VAL 78 HG23 -0.04 0.01 -0.23 -0.04 0.95 0.64 1isyA1 ARG 79 H -0.17 0.64 0.29 -0.55 8.46 8.68 1isyA1 ARG 79 HA -0.25 0.18 0.89 -0.75 4.34 4.40 1isyA1 ARG 79 HB2 -0.10 -0.08 -0.02 -0.04 1.90 1.66 1isyA1 ARG 79 HB3 -0.10 0.00 -0.16 -0.04 1.80 1.50 1isyA1 ARG 79 HG2 -0.18 0.05 -0.23 -0.04 1.67 1.27 1isyA1 ARG 79 HG3 -0.19 -0.02 -0.26 -0.04 1.67 1.15 1isyA1 ARG 79 HD2 -0.04 0.03 -0.28 -0.04 3.22 2.89 1isyA1 ARG 79 HD3 -0.02 -0.02 -0.24 -0.04 3.22 2.90 1isyA1 GLY 80 H -0.71 0.94 0.36 -0.55 8.43 8.47 1isyA1 GLY 80 HA2 -0.76 0.03 0.55 -0.51 4.01 3.32 1isyA1 GLY 80 HA3 -2.46 0.05 0.28 -0.51 4.01 1.36 1isyA1 HIS 81 H 0.03 0.19 0.07 -0.55 8.41 8.16 1isyA1 HIS 81 HA 0.10 0.07 0.80 -0.75 4.63 4.85 1isyA1 HIS 81 HB2 0.01 0.02 -0.28 -0.04 3.26 2.97 1isyA1 HIS 81 HB3 0.08 0.06 0.05 -0.04 3.20 3.35 1isyA1 HIS 81 HD2 0.19 0.08 -0.17 -0.04 6.97 7.03 1isyA1 HIS 81 HE1 -0.57 -0.09 -0.14 -0.04 7.75 6.91 1isyA1 THR 82 H 0.12 0.30 0.01 -0.55 8.28 8.16 1isyA1 THR 82 HA 0.23 0.16 0.22 -0.75 4.39 4.25 1isyA1 THR 82 HB -0.65 -0.07 -0.02 -0.04 4.32 3.54 1isyA1 THR 82 HG23 -0.34 -0.02 -0.25 -0.04 1.22 0.57 1isyA1 LEU 83 H 0.13 0.53 0.14 -0.55 8.37 8.63 1isyA1 LEU 83 HA 0.19 0.15 0.69 -0.75 4.35 4.63 1isyA1 LEU 83 HB2 -0.06 0.15 0.24 -0.04 1.64 1.93 1isyA1 LEU 83 HB3 -0.06 -0.03 0.02 -0.04 1.64 1.53 1isyA1 LEU 83 HG -0.17 -0.07 -0.17 -0.04 1.64 1.19 1isyA1 LEU 83 HD13 -0.69 -0.00 -0.06 -0.04 0.93 0.13 1isyA1 LEU 83 HD23 -0.81 0.02 -0.14 -0.04 0.89 -0.09 1isyA1 ALA 84 H 0.12 0.45 0.18 -0.55 8.40 8.60 1isyA1 ALA 84 HA 0.19 0.13 0.90 -0.75 4.34 4.81 1isyA1 ALA 84 HB3 0.33 -0.00 0.05 -0.04 1.41 1.75 1isyA1 TRP 85 H 0.22 0.35 0.11 -0.55 7.97 8.10 1isyA1 TRP 85 HA 0.20 0.16 0.74 -0.75 4.62 4.96 1isyA1 TRP 85 HB2 0.01 0.03 -0.45 -0.04 3.23 2.78 1isyA1 TRP 85 HB3 -0.06 0.10 -0.12 -0.04 3.23 3.11 1isyA1 TRP 85 HD1 0.27 0.11 0.17 -0.04 7.22 7.73 1isyA1 TRP 85 HE1 0.10 0.02 -0.06 -0.04 10.20 10.23 1isyA1 TRP 85 HE3 -0.11 -0.00 -0.12 -0.04 7.59 7.32 1isyA1 TRP 85 HZ2 -0.04 -0.02 -0.08 -0.04 7.44 7.27 1isyA1 TRP 85 HZ3 -0.05 0.02 -0.10 -0.04 7.13 6.97 1isyA1 TRP 85 HH2 -0.03 0.02 -0.09 -0.04 7.19 7.05 1isyA1 HIS 86 H 0.62 0.26 0.15 -0.55 8.41 8.89 1isyA1 HIS 86 HA -0.16 0.07 0.54 -0.75 4.63 4.33 1isyA1 HIS 86 HB2 -0.10 -0.04 0.09 -0.04 3.26 3.17 1isyA1 HIS 86 HB3 0.01 -0.02 0.08 -0.04 3.20 3.23 1isyA1 HIS 86 HD2 -0.06 -0.00 -0.14 -0.04 6.97 6.73 1isyA1 HIS 86 HE1 0.56 -0.00 0.06 -0.04 7.75 8.32 1isyA1 SER 87 H -1.91 0.03 -0.12 -0.55 8.46 5.92 1isyA1 SER 87 HA -0.73 0.18 0.80 -0.75 4.49 3.99 1isyA1 SER 87 HB2 -1.25 -0.00 0.01 -0.04 3.95 2.67 1isyA1 SER 87 HB3 -2.59 0.01 -0.02 -0.04 3.93 1.29 1isyA1 GLN 88 H -0.51 0.15 0.13 -0.55 8.47 7.69 1isyA1 GLN 88 HA -0.28 0.07 0.29 -0.75 4.36 3.68 1isyA1 GLN 88 HB2 -0.44 0.10 -0.10 -0.04 2.15 1.66 1isyA1 GLN 88 HB3 -0.16 -0.02 0.15 -0.04 2.02 1.95 1isyA1 GLN 88 HG2 -0.20 0.04 0.02 -0.04 2.40 2.23 1isyA1 GLN 88 HG3 -0.54 -0.10 -0.13 -0.04 2.39 1.58 1isyA1 GLN 88 HE21 0.19 0.03 -0.04 -0.04 6.97 7.11 1isyA1 GLN 88 HE22 -0.05 -0.02 -0.05 -0.04 7.69 7.52 1isyA1 GLN 89 H -0.35 0.07 -0.33 -0.55 8.47 7.31 1isyA1 GLN 89 HA -0.30 0.07 0.51 -0.75 4.36 3.89 1isyA1 GLN 89 HB2 -0.33 -0.03 -0.07 -0.04 2.15 1.68 1isyA1 GLN 89 HB3 -0.43 -0.00 -0.02 -0.04 2.02 1.53 1isyA1 GLN 89 HG2 -0.26 0.11 -0.10 -0.04 2.40 2.10 1isyA1 GLN 89 HG3 -0.34 -0.02 -0.40 -0.04 2.39 1.59 1isyA1 GLN 89 HE21 -0.20 -0.17 -0.04 -0.04 6.97 6.52 1isyA1 GLN 89 HE22 -0.16 0.40 0.09 -0.04 7.69 7.97 1isyA1 PRO 90 HA -0.20 0.09 0.46 -0.51 4.44 4.28 1isyA1 PRO 90 HB2 -0.32 0.00 0.08 -0.04 2.28 2.00 1isyA1 PRO 90 HB3 -0.10 0.15 0.15 -0.04 2.02 2.17 1isyA1 PRO 90 HG2 -1.75 -0.25 0.01 -0.04 2.03 -0.01 1isyA1 PRO 90 HG3 -0.46 0.37 -0.02 -0.04 2.03 1.88 1isyA1 PRO 90 HD2 -0.56 0.07 0.13 -0.04 3.68 3.27 1isyA1 PRO 90 HD3 -0.29 0.09 -0.11 -0.04 3.65 3.30 1isyA1 GLY 91 H -0.10 0.19 0.19 -0.55 8.43 8.16 1isyA1 GLY 91 HA2 -0.13 0.09 0.36 -0.51 4.01 3.82 1isyA1 GLY 91 HA3 -0.04 0.07 0.36 -0.51 4.01 3.89 1isyA1 TRP 92 H 0.09 0.15 -0.15 -0.55 7.97 7.52 1isyA1 TRP 92 HA -0.05 0.10 0.36 -0.75 4.62 4.27 1isyA1 TRP 92 HB2 -0.06 0.02 0.04 -0.04 3.23 3.20 1isyA1 TRP 92 HB3 -0.06 0.04 0.12 -0.04 3.23 3.29 1isyA1 TRP 92 HD1 -0.08 0.16 0.11 -0.04 7.22 7.37 1isyA1 TRP 92 HE1 -0.12 0.43 -0.47 -0.04 10.20 10.00 1isyA1 TRP 92 HE3 -0.06 0.00 -0.37 -0.04 7.59 7.12 1isyA1 TRP 92 HZ2 -0.15 0.18 -0.13 -0.04 7.44 7.30 1isyA1 TRP 92 HZ3 -0.05 -0.00 -0.05 -0.04 7.13 6.99 1isyA1 TRP 92 HH2 -0.06 0.06 -0.04 -0.04 7.19 7.10 1isyA1 MET 93 H -1.27 0.21 -0.34 -0.55 8.47 6.52 1isyA1 MET 93 HA -0.37 0.05 0.47 -0.75 4.52 3.92 1isyA1 MET 93 HB2 -1.93 -0.00 0.03 -0.04 2.15 0.21 1isyA1 MET 93 HB3 -0.85 0.09 0.00 -0.04 2.03 1.23 1isyA1 MET 93 HG2 -0.36 -0.00 -0.20 -0.04 2.63 2.02 1isyA1 MET 93 HG3 -0.37 -0.04 0.01 -0.04 2.56 2.12 1isyA1 MET 93 HE3 -0.32 0.01 -0.07 -0.04 2.10 1.68 1isyA1 GLN 94 H -0.34 0.44 -0.22 -0.55 8.47 7.80 1isyA1 GLN 94 HA -0.19 -0.02 0.36 -0.75 4.36 3.75 1isyA1 GLN 94 HB2 -0.14 0.16 0.07 -0.04 2.15 2.20 1isyA1 GLN 94 HB3 -0.13 -0.06 0.07 -0.04 2.02 1.86 1isyA1 GLN 94 HG2 -0.23 -0.10 -0.02 -0.04 2.40 2.02 1isyA1 GLN 94 HG3 -0.27 0.30 -0.23 -0.04 2.39 2.14 1isyA1 GLN 94 HE21 -0.13 -0.10 -0.04 -0.04 6.97 6.66 1isyA1 GLN 94 HE22 -0.19 0.13 -0.38 -0.04 7.69 7.21 1isyA1 SER 95 H -0.08 0.22 -0.60 -0.55 8.46 7.45 1isyA1 SER 95 HA -0.04 0.11 0.72 -0.75 4.49 4.52 1isyA1 SER 95 HB2 0.00 -0.06 0.08 -0.04 3.95 3.93 1isyA1 SER 95 HB3 -0.01 -0.03 0.03 -0.04 3.93 3.87 1isyA1 LEU 96 H -0.04 0.30 -0.20 -0.55 8.37 7.88 1isyA1 LEU 96 HA 0.02 0.06 0.53 -0.75 4.35 4.20 1isyA1 LEU 96 HB2 -0.02 0.08 0.06 -0.04 1.64 1.72 1isyA1 LEU 96 HB3 0.04 -0.16 0.01 -0.04 1.64 1.48 1isyA1 LEU 96 HG 0.14 0.25 0.16 -0.04 1.64 2.15 1isyA1 LEU 96 HD13 0.30 -0.02 -0.07 -0.04 0.93 1.10 1isyA1 LEU 96 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.87 1isyA1 SER 97 H -0.00 0.19 0.22 -0.55 8.46 8.32 1isyA1 SER 97 HA -0.05 0.14 0.51 -0.75 4.49 4.34 1isyA1 SER 97 HB2 -0.02 -0.03 -0.07 -0.04 3.95 3.80 1isyA1 SER 97 HB3 -0.03 -0.06 0.11 -0.04 3.93 3.90 1isyA1 GLY 98 H -0.03 0.22 0.09 -0.55 8.43 8.17 1isyA1 GLY 98 HA2 -0.01 0.17 0.39 -0.51 4.01 4.06 1isyA1 GLY 98 HA3 -0.00 0.03 0.43 -0.51 4.01 3.95 1isyA1 SER 99 H 0.01 0.18 0.23 -0.55 8.46 8.34 1isyA1 SER 99 HA 0.03 0.08 0.42 -0.75 4.49 4.26 1isyA1 SER 99 HB2 0.02 0.05 0.08 -0.04 3.95 4.06 1isyA1 SER 99 HB3 0.02 0.05 0.18 -0.04 3.93 4.13 1isyA1 THR 100 H 0.02 0.20 -0.07 -0.55 8.28 7.88 1isyA1 THR 100 HA 0.04 0.09 0.46 -0.75 4.39 4.22 1isyA1 THR 100 HB 0.04 0.02 0.06 -0.04 4.32 4.40 1isyA1 THR 100 HG23 0.02 0.00 0.06 -0.04 1.22 1.26 1isyA1 LEU 101 H 0.01 0.45 -0.30 -0.55 8.37 7.99 1isyA1 LEU 101 HA 0.04 0.05 0.42 -0.75 4.35 4.11 1isyA1 LEU 101 HB2 -0.03 -0.05 -0.30 -0.04 1.64 1.22 1isyA1 LEU 101 HB3 -0.04 0.12 -0.18 -0.04 1.64 1.50 1isyA1 LEU 101 HG -0.09 -0.02 -0.35 -0.04 1.64 1.15 1isyA1 LEU 101 HD13 -0.09 0.01 -0.04 -0.04 0.93 0.77 1isyA1 LEU 101 HD23 -0.15 0.06 -0.38 -0.04 0.89 0.39 1isyA1 ARG 102 H 0.02 0.53 -0.17 -0.55 8.46 8.29 1isyA1 ARG 102 HA 0.06 0.00 0.33 -0.75 4.34 3.98 1isyA1 ARG 102 HB2 0.05 0.02 0.04 -0.04 1.90 1.97 1isyA1 ARG 102 HB3 0.04 0.11 0.13 -0.04 1.80 2.05 1isyA1 ARG 102 HG2 0.07 0.01 -0.04 -0.04 1.67 1.66 1isyA1 ARG 102 HG3 0.07 0.01 -0.25 -0.04 1.67 1.46 1isyA1 ARG 102 HD2 0.11 0.01 -0.04 -0.04 3.22 3.26 1isyA1 ARG 102 HD3 0.12 -0.06 0.07 -0.04 3.22 3.31 1isyA1 GLN 103 H 0.05 0.50 -0.25 -0.55 8.47 8.23 1isyA1 GLN 103 HA 0.07 0.05 0.47 -0.75 4.36 4.19 1isyA1 GLN 103 HB2 0.04 0.06 0.12 -0.04 2.15 2.34 1isyA1 GLN 103 HB3 0.06 0.08 0.12 -0.04 2.02 2.24 1isyA1 GLN 103 HG2 0.04 -0.00 -0.00 -0.04 2.40 2.39 1isyA1 GLN 103 HG3 0.06 -0.03 -0.10 -0.04 2.39 2.28 1isyA1 GLN 103 HE21 0.04 0.04 0.00 -0.04 6.97 7.02 1isyA1 GLN 103 HE22 0.05 -0.03 0.03 -0.04 7.69 7.70 1isyA1 ALA 104 H 0.10 0.45 -0.18 -0.55 8.40 8.22 1isyA1 ALA 104 HA 0.18 0.01 0.43 -0.75 4.34 4.20 1isyA1 ALA 104 HB3 0.28 0.02 0.12 -0.04 1.41 1.79 1isyA1 MET 105 H 0.10 0.65 -0.15 -0.55 8.47 8.53 1isyA1 MET 105 HA 0.13 0.01 0.41 -0.75 4.52 4.31 1isyA1 MET 105 HB2 0.06 -0.03 0.06 -0.04 2.15 2.20 1isyA1 MET 105 HB3 0.11 0.18 0.13 -0.04 2.03 2.41 1isyA1 MET 105 HG2 0.16 0.03 -0.27 -0.04 2.63 2.50 1isyA1 MET 105 HG3 0.16 -0.05 0.01 -0.04 2.56 2.64 1isyA1 MET 105 HE3 0.20 0.06 -0.07 -0.04 2.10 2.24 1isyA1 ILE 106 H 0.11 0.44 -0.21 -0.55 8.25 8.04 1isyA1 ILE 106 HA 0.07 0.03 0.41 -0.75 4.18 3.94 1isyA1 ILE 106 HB 0.07 0.09 0.18 -0.04 1.89 2.19 1isyA1 ILE 106 HG12 0.06 -0.02 -0.02 -0.04 1.49 1.47 1isyA1 ILE 106 HG13 0.09 0.13 0.08 -0.04 1.21 1.47 1isyA1 ILE 106 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.80 1isyA1 ILE 106 HD13 0.06 -0.03 -0.05 -0.04 0.88 0.82 1isyA1 ASP 107 H 0.13 0.64 -0.09 -0.55 8.40 8.53 1isyA1 ASP 107 HA 0.09 0.03 0.39 -0.75 4.63 4.39 1isyA1 ASP 107 HB2 0.18 0.05 0.15 -0.04 2.71 3.05 1isyA1 ASP 107 HB3 0.18 -0.06 0.04 -0.04 2.70 2.82 1isyA1 HIS 108 H 0.30 0.60 -0.23 -0.55 8.41 8.53 1isyA1 HIS 108 HA 0.46 -0.03 0.42 -0.75 4.63 4.73 1isyA1 HIS 108 HB2 0.24 0.00 0.13 -0.04 3.26 3.59 1isyA1 HIS 108 HB3 0.14 0.14 0.20 -0.04 3.20 3.64 1isyA1 HIS 108 HD2 0.09 0.29 0.06 -0.04 6.97 7.37 1isyA1 HIS 108 HE1 0.22 -0.00 -0.00 -0.04 7.75 7.92 1isyA1 ILE 109 H 0.13 0.57 -0.06 -0.55 8.25 8.34 1isyA1 ILE 109 HA -0.18 -0.04 0.38 -0.75 4.18 3.58 1isyA1 ILE 109 HB -0.01 0.14 0.16 -0.04 1.89 2.13 1isyA1 ILE 109 HG12 -0.05 -0.10 0.00 -0.04 1.49 1.30 1isyA1 ILE 109 HG13 0.09 0.20 0.10 -0.04 1.21 1.55 1isyA1 ILE 109 HG23 -0.17 -0.00 -0.18 -0.04 0.93 0.54 1isyA1 ILE 109 HD13 0.00 0.00 -0.01 -0.04 0.88 0.83 1isyA1 ASN 110 H -0.02 0.56 -0.19 -0.55 8.53 8.34 1isyA1 ASN 110 HA -0.11 0.04 0.37 -0.75 4.76 4.31 1isyA1 ASN 110 HB2 -0.01 0.05 0.12 -0.04 2.88 3.01 1isyA1 ASN 110 HB3 -0.05 -0.03 -0.01 -0.04 2.79 2.67 1isyA1 ASN 110 HD21 0.01 -0.08 -0.06 -0.04 7.03 6.86 1isyA1 ASN 110 HD22 0.02 -0.04 -0.21 -0.04 7.74 7.47 1isyA1 GLY 111 H -0.11 0.56 -0.17 -0.55 8.43 8.16 1isyA1 GLY 111 HA2 -0.41 0.03 0.45 -0.51 4.01 3.57 1isyA1 GLY 111 HA3 -0.99 0.01 0.32 -0.51 4.01 2.84 1isyA1 VAL 112 H -0.26 0.66 -0.02 -0.55 8.24 8.07 1isyA1 VAL 112 HA 0.09 0.02 0.45 -0.75 4.13 3.94 1isyA1 VAL 112 HB -0.33 0.04 0.08 -0.04 2.12 1.87 1isyA1 VAL 112 HG13 0.36 -0.01 -0.19 -0.04 0.97 1.09 1isyA1 VAL 112 HG23 -0.11 0.04 -0.02 -0.04 0.95 0.82 1isyA1 MET 113 H -0.32 0.64 0.01 -0.55 8.47 8.25 1isyA1 MET 113 HA -0.08 -0.04 0.29 -0.75 4.52 3.93 1isyA1 MET 113 HB2 -0.24 0.16 0.03 -0.04 2.15 2.05 1isyA1 MET 113 HB3 -0.18 0.01 -0.14 -0.04 2.03 1.68 1isyA1 MET 113 HG2 -1.38 -0.09 -0.06 -0.04 2.63 1.06 1isyA1 MET 113 HG3 -0.76 0.03 0.05 -0.04 2.56 1.84 1isyA1 MET 113 HE3 -0.09 0.04 -0.07 -0.04 2.10 1.94 1isyA1 GLY 114 H -0.16 0.37 -0.44 -0.55 8.43 7.65 1isyA1 GLY 114 HA2 -0.09 0.10 0.44 -0.51 4.01 3.96 1isyA1 GLY 114 HA3 -0.12 0.10 0.32 -0.51 4.01 3.80 1isyA1 HIS 115 H -0.23 0.37 -0.25 -0.55 8.41 7.76 1isyA1 HIS 115 HA -0.40 0.01 0.42 -0.75 4.63 3.91 1isyA1 HIS 115 HB2 -0.97 0.03 0.15 -0.04 3.26 2.43 1isyA1 HIS 115 HB3 -1.20 0.15 0.17 -0.04 3.20 2.27 1isyA1 HIS 115 HD2 -2.72 -0.01 -0.14 -0.04 6.97 4.05 1isyA1 HIS 115 HE1 -0.17 -0.04 -0.01 -0.04 7.75 7.49 1isyA1 TYR 116 H -0.08 0.39 -0.26 -0.55 8.29 7.80 1isyA1 TYR 116 HA -0.34 0.16 0.68 -0.75 4.56 4.31 1isyA1 TYR 116 HB2 0.28 0.05 -0.02 -0.04 3.06 3.32 1isyA1 TYR 116 HB3 -0.04 -0.12 0.04 -0.04 2.98 2.82 1isyA1 TYR 116 HD2 -0.09 0.08 -0.10 -0.04 7.15 7.00 1isyA1 TYR 116 HE2 0.14 -0.03 -0.10 -0.04 6.85 6.82 1isyA1 LYS 117 H -0.08 0.32 -0.57 -0.55 8.42 7.55 1isyA1 LYS 117 HA 0.06 -0.06 0.39 -0.75 4.32 3.96 1isyA1 LYS 117 HB2 -0.05 0.14 0.26 -0.04 1.87 2.18 1isyA1 LYS 117 HB3 -0.05 -0.04 0.14 -0.04 1.79 1.80 1isyA1 LYS 117 HG2 0.00 -0.08 -0.15 -0.04 1.46 1.19 1isyA1 LYS 117 HG3 0.00 0.04 0.15 -0.04 1.46 1.61 1isyA1 LYS 117 HD2 -0.03 0.05 0.11 -0.04 1.69 1.78 1isyA1 LYS 117 HD3 -0.03 -0.07 0.04 -0.04 1.68 1.58 1isyA1 LYS 117 HE2 -0.01 -0.07 0.04 -0.04 2.99 2.91 1isyA1 LYS 117 HE3 -0.00 -0.08 0.01 -0.04 2.99 2.87 1isyA1 GLY 118 H 0.08 0.07 0.18 -0.55 8.43 8.22 1isyA1 GLY 118 HA2 0.05 -0.03 0.30 -0.51 4.01 3.82 1isyA1 GLY 118 HA3 0.02 0.10 0.46 -0.51 4.01 4.09 1isyA1 LYS 119 H 0.06 0.60 -0.17 -0.55 8.42 8.36 1isyA1 LYS 119 HA 0.07 0.21 0.88 -0.75 4.32 4.72 1isyA1 LYS 119 HB2 -0.11 0.07 -0.02 -0.04 1.87 1.76 1isyA1 LYS 119 HB3 -0.03 -0.10 0.05 -0.04 1.79 1.66 1isyA1 LYS 119 HG2 0.06 -0.02 -0.13 -0.04 1.46 1.33 1isyA1 LYS 119 HG3 -0.03 0.19 -0.36 -0.04 1.46 1.21 1isyA1 LYS 119 HD2 -0.24 -0.10 -0.05 -0.04 1.69 1.26 1isyA1 LYS 119 HD3 -0.08 -0.02 -0.06 -0.04 1.68 1.48 1isyA1 LYS 119 HE2 -0.20 0.15 -0.10 -0.04 2.99 2.80 1isyA1 LYS 119 HE3 -0.18 -0.09 -0.01 -0.04 2.99 2.67 1isyA1 ILE 120 H 0.06 0.11 -0.02 -0.55 8.25 7.84 1isyA1 ILE 120 HA -0.13 0.15 0.94 -0.75 4.18 4.38 1isyA1 ILE 120 HB -0.08 0.00 -0.01 -0.04 1.89 1.75 1isyA1 ILE 120 HG12 0.00 0.10 -0.13 -0.04 1.49 1.42 1isyA1 ILE 120 HG13 -0.28 -0.05 -0.13 -0.04 1.21 0.72 1isyA1 ILE 120 HG23 -1.06 -0.05 -0.28 -0.04 0.93 -0.50 1isyA1 ILE 120 HD13 -0.50 0.02 -0.23 -0.04 0.88 0.13 1isyA1 ALA 121 H -0.11 0.23 0.26 -0.55 8.40 8.23 1isyA1 ALA 121 HA -0.01 0.13 0.40 -0.75 4.34 4.10 1isyA1 ALA 121 HB3 -0.08 0.00 0.07 -0.04 1.41 1.36 1isyA1 GLN 122 H -0.18 0.28 0.11 -0.55 8.47 8.13 1isyA1 GLN 122 HA 0.04 0.38 0.86 -0.75 4.36 4.88 1isyA1 GLN 122 HB2 -0.07 -0.13 -0.07 -0.04 2.15 1.84 1isyA1 GLN 122 HB3 0.03 -0.02 -0.17 -0.04 2.02 1.82 1isyA1 GLN 122 HG2 0.06 0.10 -0.15 -0.04 2.40 2.36 1isyA1 GLN 122 HG3 -0.01 -0.03 -0.55 -0.04 2.39 1.77 1isyA1 GLN 122 HE21 0.34 -0.03 -0.23 -0.04 6.97 7.00 1isyA1 GLN 122 HE22 0.05 0.06 -0.22 -0.04 7.69 7.54 1isyA1 TRP 123 H 0.22 0.74 0.26 -0.55 7.97 8.64 1isyA1 TRP 123 HA 0.01 0.11 1.01 -0.75 4.62 5.00 1isyA1 TRP 123 HB2 0.02 0.12 0.01 -0.04 3.23 3.35 1isyA1 TRP 123 HB3 -0.00 -0.07 -0.17 -0.04 3.23 2.95 1isyA1 TRP 123 HD1 0.02 0.10 -0.17 -0.04 7.22 7.12 1isyA1 TRP 123 HE1 0.02 0.07 -0.13 -0.04 10.20 10.12 1isyA1 TRP 123 HE3 0.02 0.05 -0.24 -0.04 7.59 7.38 1isyA1 TRP 123 HZ2 0.13 0.07 -0.20 -0.04 7.44 7.40 1isyA1 TRP 123 HZ3 0.07 -0.00 -0.45 -0.04 7.13 6.70 1isyA1 TRP 123 HH2 0.12 0.04 -0.18 -0.04 7.19 7.13 1isyA1 ASP 124 H 0.28 0.85 0.16 -0.55 8.40 9.13 1isyA1 ASP 124 HA 0.09 0.13 0.61 -0.75 4.63 4.70 1isyA1 ASP 124 HB2 0.13 0.05 0.24 -0.04 2.71 3.08 1isyA1 ASP 124 HB3 -0.03 -0.07 -0.03 -0.04 2.70 2.52 1isyA1 VAL 125 H 0.05 0.51 0.08 -0.55 8.24 8.33 1isyA1 VAL 125 HA -0.07 -0.01 0.38 -0.75 4.13 3.68 1isyA1 VAL 125 HB -0.93 0.01 0.07 -0.04 2.12 1.24 1isyA1 VAL 125 HG13 -0.42 -0.00 -0.23 -0.04 0.97 0.27 1isyA1 VAL 125 HG23 -0.10 0.05 0.04 -0.04 0.95 0.90 1isyA1 VAL 126 H -0.10 0.31 0.11 -0.55 8.24 8.02 1isyA1 VAL 126 HA 0.11 0.31 1.02 -0.75 4.13 4.81 1isyA1 VAL 126 HB 0.32 -0.04 0.11 -0.04 2.12 2.47 1isyA1 VAL 126 HG13 0.10 -0.03 -0.14 -0.04 0.97 0.86 1isyA1 VAL 126 HG23 -0.21 0.01 -0.13 -0.04 0.95 0.57 1isyA1 ASN 127 H 0.14 0.71 0.31 -0.55 8.53 9.15 1isyA1 ASN 127 HA -0.32 0.28 1.14 -0.75 4.76 5.10 1isyA1 ASN 127 HB2 -0.46 0.03 -0.16 -0.04 2.88 2.25 1isyA1 ASN 127 HB3 -1.04 -0.06 0.04 -0.04 2.79 1.69 1isyA1 ASN 127 HD21 -1.07 -0.02 -0.13 -0.04 7.03 5.78 1isyA1 ASN 127 HD22 -3.53 -0.03 -0.13 -0.04 7.74 4.01 1isyA1 GLU 128 H -0.22 0.73 0.40 -0.55 8.60 8.96 1isyA1 GLU 128 HA 0.10 -0.04 0.49 -0.75 4.29 4.09 1isyA1 GLU 128 HB2 0.74 0.04 0.08 -0.04 2.09 2.91 1isyA1 GLU 128 HB3 0.42 0.02 0.17 -0.04 1.99 2.55 1isyA1 GLU 128 HG2 0.19 -0.11 0.08 -0.04 2.34 2.46 1isyA1 GLU 128 HG3 -0.15 -0.03 -0.15 -0.04 2.34 1.97 1isyA1 ALA 129 H 0.52 0.15 -0.07 -0.55 8.40 8.45 1isyA1 ALA 129 HA 0.41 0.16 0.69 -0.75 4.34 4.85 1isyA1 ALA 129 HB3 0.49 0.02 0.00 -0.04 1.41 1.88 1isyA1 PHE 130 H 0.41 0.07 -0.21 -0.55 8.34 8.05 1isyA1 PHE 130 HA 0.08 0.16 1.14 -0.75 4.62 5.25 1isyA1 PHE 130 HB2 0.07 -0.08 -0.00 -0.04 3.15 3.09 1isyA1 PHE 130 HB3 0.03 0.09 -0.08 -0.04 3.06 3.07 1isyA1 PHE 130 HD2 0.08 -0.11 -0.34 -0.04 7.28 6.87 1isyA1 PHE 130 HE2 -0.19 0.08 -0.16 -0.04 7.38 7.06 1isyA1 PHE 130 HZ -0.20 0.06 -0.14 -0.04 7.32 7.00 1isyA1 SER 131 H 0.06 0.60 0.08 -0.55 8.46 8.66 1isyA1 SER 131 HA 0.06 0.09 0.43 -0.75 4.49 4.33 1isyA1 SER 131 HB2 0.01 0.09 -0.07 -0.04 3.95 3.94 1isyA1 SER 131 HB3 0.04 0.03 -0.04 -0.04 3.93 3.92 1isyA1 ASP 132 H 0.09 0.19 0.16 -0.55 8.40 8.29 1isyA1 ASP 132 HA 0.11 0.20 0.84 -0.75 4.63 5.03 1isyA1 ASP 132 HB2 0.14 0.02 0.08 -0.04 2.71 2.92 1isyA1 ASP 132 HB3 0.16 0.04 0.19 -0.04 2.70 3.05 1isyA1 ASP 133 H 0.04 0.02 -0.13 -0.55 8.40 7.78 1isyA1 ASP 133 HA 0.00 0.22 0.50 -0.75 4.63 4.60 1isyA1 ASP 133 HB2 -0.00 0.12 0.14 -0.04 2.71 2.92 1isyA1 ASP 133 HB3 0.01 0.01 0.10 -0.04 2.70 2.78 1isyA1 GLY 134 H -0.00 0.02 -0.52 -0.55 8.43 7.38 1isyA1 GLY 134 HA2 -0.09 -0.05 0.25 -0.51 4.01 3.62 1isyA1 GLY 134 HA3 -0.09 0.26 0.57 -0.51 4.01 4.24 1isyA1 SER 135 H 0.01 -0.06 -0.25 -0.55 8.46 7.61 1isyA1 SER 135 HA -0.01 0.27 0.60 -0.75 4.49 4.60 1isyA1 SER 135 HB2 0.00 0.10 0.02 -0.04 3.95 4.03 1isyA1 SER 135 HB3 -0.00 0.08 -0.04 -0.04 3.93 3.93 1isyA1 GLY 136 H 0.06 -0.07 -0.16 -0.55 8.43 7.71 1isyA1 GLY 136 HA2 0.13 -0.04 -0.03 -0.51 4.01 3.57 1isyA1 GLY 136 HA3 0.07 0.24 0.38 -0.51 4.01 4.18 1isyA1 GLY 137 H 0.06 -0.15 -0.27 -0.55 8.43 7.53 1isyA1 GLY 137 HA2 -0.00 0.27 0.72 -0.51 4.01 4.49 1isyA1 GLY 137 HA3 -0.02 0.05 0.23 -0.51 4.01 3.76 1isyA1 ARG 138 H -0.20 0.15 0.14 -0.55 8.46 8.00 1isyA1 ARG 138 HA -0.59 0.19 0.65 -0.75 4.34 3.84 1isyA1 ARG 138 HB2 -0.08 -0.05 0.08 -0.04 1.90 1.81 1isyA1 ARG 138 HB3 -0.04 0.10 0.14 -0.04 1.80 1.96 1isyA1 ARG 138 HG2 -0.28 -0.05 0.11 -0.04 1.67 1.42 1isyA1 ARG 138 HG3 -0.07 0.01 0.09 -0.04 1.67 1.65 1isyA1 ARG 138 HD2 -0.27 0.02 0.06 -0.04 3.22 2.98 1isyA1 ARG 138 HD3 -1.37 -0.02 -0.06 -0.04 3.22 1.73 1isyA1 ARG 139 H -0.05 0.50 0.11 -0.55 8.46 8.47 1isyA1 ARG 139 HA -0.02 0.01 0.52 -0.75 4.34 4.09 1isyA1 ARG 139 HB2 -0.06 -0.00 -0.06 -0.04 1.90 1.73 1isyA1 ARG 139 HB3 -0.01 -0.02 -0.44 -0.04 1.80 1.30 1isyA1 ARG 139 HG2 0.00 0.03 -0.14 -0.04 1.67 1.52 1isyA1 ARG 139 HG3 -0.09 -0.09 -0.38 -0.04 1.67 1.07 1isyA1 ARG 139 HD2 -0.97 -0.07 -0.05 -0.04 3.22 2.09 1isyA1 ARG 139 HD3 -0.45 -0.01 -0.15 -0.04 3.22 2.58 1isyA1 ASP 140 H -0.03 0.12 0.10 -0.55 8.40 8.04 1isyA1 ASP 140 HA -0.03 0.11 0.63 -0.75 4.63 4.58 1isyA1 ASP 140 HB2 -0.02 0.04 0.07 -0.04 2.71 2.75 1isyA1 ASP 140 HB3 -0.02 -0.02 0.20 -0.04 2.70 2.81 1isyA1 SER 141 H -0.09 0.22 0.24 -0.55 8.46 8.28 1isyA1 SER 141 HA -0.07 0.28 0.84 -0.75 4.49 4.79 1isyA1 SER 141 HB2 -0.06 0.04 0.14 -0.04 3.95 4.03 1isyA1 SER 141 HB3 -0.09 0.08 -0.17 -0.04 3.93 3.71 1isyA1 ASN 142 H -0.12 0.27 0.16 -0.55 8.53 8.30 1isyA1 ASN 142 HA -0.12 0.08 0.38 -0.75 4.76 4.35 1isyA1 ASN 142 HB2 -0.12 0.14 0.08 -0.04 2.88 2.94 1isyA1 ASN 142 HB3 -0.11 0.10 0.16 -0.04 2.79 2.90 1isyA1 ASN 142 HD21 -0.19 -0.04 -0.10 -0.04 7.03 6.66 1isyA1 ASN 142 HD22 -0.14 0.28 -0.03 -0.04 7.74 7.80 1isyA1 LEU 143 H -0.33 0.05 -0.27 -0.55 8.37 7.27 1isyA1 LEU 143 HA -0.46 0.12 0.31 -0.75 4.35 3.56 1isyA1 LEU 143 HB2 -1.05 -0.07 -0.05 -0.04 1.64 0.43 1isyA1 LEU 143 HB3 -1.94 0.04 -0.12 -0.04 1.64 -0.42 1isyA1 LEU 143 HG -0.33 -0.02 -0.07 -0.04 1.64 1.17 1isyA1 LEU 143 HD13 -0.23 0.03 -0.29 -0.04 0.93 0.40 1isyA1 LEU 143 HD23 -0.23 0.02 -0.10 -0.04 0.89 0.54 1isyA1 GLN 144 H -0.45 0.05 -0.22 -0.55 8.47 7.31 1isyA1 GLN 144 HA -0.24 0.10 0.41 -0.75 4.36 3.87 1isyA1 GLN 144 HB2 0.06 0.04 0.15 -0.04 2.15 2.36 1isyA1 GLN 144 HB3 -0.08 -0.13 0.23 -0.04 2.02 2.00 1isyA1 GLN 144 HG2 0.04 0.10 -0.10 -0.04 2.40 2.40 1isyA1 GLN 144 HG3 0.03 -0.01 -0.22 -0.04 2.39 2.14 1isyA1 GLN 144 HE21 0.13 -0.03 0.07 -0.04 6.97 7.10 1isyA1 GLN 144 HE22 0.08 0.01 -0.03 -0.04 7.69 7.70 1isyA1 ARG 145 H -0.15 0.50 -0.16 -0.55 8.46 8.09 1isyA1 ARG 145 HA -0.03 0.05 0.39 -0.75 4.34 3.99 1isyA1 ARG 145 HB2 -0.08 0.09 0.06 -0.04 1.90 1.93 1isyA1 ARG 145 HB3 -0.04 -0.02 0.13 -0.04 1.80 1.83 1isyA1 ARG 145 HG2 -0.04 -0.05 -0.04 -0.04 1.67 1.50 1isyA1 ARG 145 HG3 -0.08 0.22 -0.10 -0.04 1.67 1.66 1isyA1 ARG 145 HD2 -0.05 0.01 -0.04 -0.04 3.22 3.10 1isyA1 ARG 145 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.12 1isyA1 THR 146 H -0.13 0.33 -0.78 -0.55 8.28 7.15 1isyA1 THR 146 HA -0.02 0.00 0.67 -0.75 4.39 4.29 1isyA1 THR 146 HB 0.00 -0.08 0.06 -0.04 4.32 4.26 1isyA1 THR 146 HG23 -0.11 -0.00 0.01 -0.04 1.22 1.08 1isyA1 GLY 147 H 0.05 0.42 -0.36 -0.55 8.43 7.99 1isyA1 GLY 147 HA2 0.08 -0.01 0.34 -0.51 4.01 3.91 1isyA1 GLY 147 HA3 0.10 0.18 0.84 -0.51 4.01 4.63 1isyA1 ASN 148 H 0.11 0.19 0.16 -0.55 8.53 8.45 1isyA1 ASN 148 HA 0.24 0.08 0.43 -0.75 4.76 4.76 1isyA1 ASN 148 HB2 0.07 0.02 0.17 -0.04 2.88 3.11 1isyA1 ASN 148 HB3 0.07 0.04 0.05 -0.04 2.79 2.92 1isyA1 ASN 148 HD21 0.01 0.02 0.01 -0.04 7.03 7.04 1isyA1 ASN 148 HD22 0.05 0.03 -0.07 -0.04 7.74 7.71 1isyA1 ASP 149 H 0.14 0.07 -0.52 -0.55 8.40 7.54 1isyA1 ASP 149 HA 0.07 0.12 0.53 -0.75 4.63 4.59 1isyA1 ASP 149 HB2 0.05 0.03 0.10 -0.04 2.71 2.84 1isyA1 ASP 149 HB3 0.06 0.02 0.02 -0.04 2.70 2.77 1isyA1 TRP 150 H 0.43 0.55 -0.37 -0.55 7.97 8.03 1isyA1 TRP 150 HA 0.05 0.06 0.30 -0.75 4.62 4.28 1isyA1 TRP 150 HB2 0.05 -0.05 -0.02 -0.04 3.23 3.17 1isyA1 TRP 150 HB3 0.04 0.18 0.04 -0.04 3.23 3.46 1isyA1 TRP 150 HD1 0.04 0.28 0.06 -0.04 7.22 7.56 1isyA1 TRP 150 HE1 0.01 -0.01 -0.02 -0.04 10.20 10.14 1isyA1 TRP 150 HE3 0.08 0.03 -0.26 -0.04 7.59 7.40 1isyA1 TRP 150 HZ2 0.11 0.01 -0.04 -0.04 7.44 7.47 1isyA1 TRP 150 HZ3 0.12 0.02 -0.18 -0.04 7.13 7.05 1isyA1 TRP 150 HH2 0.21 0.02 -0.16 -0.04 7.19 7.22 1isyA1 ILE 151 H -0.87 0.22 -0.18 -0.55 8.25 6.87 1isyA1 ILE 151 HA -0.57 0.04 0.33 -0.75 4.18 3.24 1isyA1 ILE 151 HB -0.15 0.05 0.05 -0.04 1.89 1.80 1isyA1 ILE 151 HG12 -1.62 -0.03 -0.03 -0.04 1.49 -0.24 1isyA1 ILE 151 HG13 -2.16 -0.02 0.02 -0.04 1.21 -0.98 1isyA1 ILE 151 HG23 0.22 0.01 -0.15 -0.04 0.93 0.97 1isyA1 ILE 151 HD13 -0.24 0.01 -0.02 -0.04 0.88 0.59 1isyA1 GLU 152 H -0.06 0.12 -0.25 -0.55 8.60 7.87 1isyA1 GLU 152 HA -0.42 0.07 0.31 -0.75 4.29 3.51 1isyA1 GLU 152 HB2 -0.26 -0.02 0.06 -0.04 2.09 1.83 1isyA1 GLU 152 HB3 -0.08 0.10 0.08 -0.04 1.99 2.04 1isyA1 GLU 152 HG2 -0.17 0.01 -0.20 -0.04 2.34 1.94 1isyA1 GLU 152 HG3 -0.50 0.02 0.01 -0.04 2.34 1.82 1isyA1 VAL 153 H 0.02 0.49 -0.22 -0.55 8.24 7.98 1isyA1 VAL 153 HA 0.01 0.04 0.43 -0.75 4.13 3.86 1isyA1 VAL 153 HB 0.12 0.07 0.11 -0.04 2.12 2.38 1isyA1 VAL 153 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.88 1isyA1 VAL 153 HG23 0.06 0.05 -0.02 -0.04 0.95 0.99 1isyA1 ALA 154 H 0.06 0.62 -0.13 -0.55 8.40 8.41 1isyA1 ALA 154 HA 0.03 -0.01 0.33 -0.75 4.34 3.94 1isyA1 ALA 154 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1isyA1 PHE 155 H 0.10 0.46 -0.22 -0.55 8.34 8.13 1isyA1 PHE 155 HA -0.01 -0.02 0.45 -0.75 4.62 4.28 1isyA1 PHE 155 HB2 -0.17 0.05 0.08 -0.04 3.15 3.06 1isyA1 PHE 155 HB3 -0.08 0.22 -0.10 -0.04 3.06 3.06 1isyA1 PHE 155 HD2 0.00 0.19 -0.01 -0.04 7.28 7.42 1isyA1 PHE 155 HE2 0.16 -0.08 -0.25 -0.04 7.38 7.17 1isyA1 PHE 155 HZ 0.22 -0.07 -0.38 -0.04 7.32 7.05 1isyA1 ARG 156 H 0.05 0.51 -0.04 -0.55 8.46 8.43 1isyA1 ARG 156 HA 0.03 0.08 0.49 -0.75 4.34 4.18 1isyA1 ARG 156 HB2 0.00 0.01 0.17 -0.04 1.90 2.05 1isyA1 ARG 156 HB3 -0.00 -0.03 0.04 -0.04 1.80 1.76 1isyA1 ARG 156 HG2 -0.03 0.04 0.08 -0.04 1.67 1.72 1isyA1 ARG 156 HG3 -0.06 0.14 0.10 -0.04 1.67 1.81 1isyA1 ARG 156 HD2 -0.03 -0.07 -0.06 -0.04 3.22 3.02 1isyA1 ARG 156 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.14 1isyA1 THR 157 H 0.01 0.62 -0.18 -0.55 8.28 8.18 1isyA1 THR 157 HA -0.00 0.00 0.37 -0.75 4.39 4.01 1isyA1 THR 157 HB -0.01 0.12 0.13 -0.04 4.32 4.51 1isyA1 THR 157 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.10 1isyA1 ALA 158 H -0.04 0.49 -0.15 -0.55 8.40 8.15 1isyA1 ALA 158 HA -0.10 -0.03 0.34 -0.75 4.34 3.79 1isyA1 ALA 158 HB3 -0.09 0.02 0.09 -0.04 1.41 1.40 1isyA1 ARG 159 H 0.04 0.59 -0.08 -0.55 8.46 8.45 1isyA1 ARG 159 HA 0.05 0.08 0.26 -0.75 4.34 3.98 1isyA1 ARG 159 HB2 0.07 0.04 0.15 -0.04 1.90 2.11 1isyA1 ARG 159 HB3 0.03 0.08 0.16 -0.04 1.80 2.03 1isyA1 ARG 159 HG2 0.03 -0.03 -0.01 -0.04 1.67 1.62 1isyA1 ARG 159 HG3 0.02 -0.01 -0.29 -0.04 1.67 1.35 1isyA1 ARG 159 HD2 0.04 -0.03 0.05 -0.04 3.22 3.24 1isyA1 ARG 159 HD3 0.05 0.04 0.09 -0.04 3.22 3.36 1isyA1 ALA 160 H 0.01 0.38 -0.33 -0.55 8.40 7.91 1isyA1 ALA 160 HA 0.00 0.01 0.41 -0.75 4.34 4.02 1isyA1 ALA 160 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 1isyA1 ALA 161 H -0.03 0.48 -0.13 -0.55 8.40 8.18 1isyA1 ALA 161 HA -0.04 -0.04 0.37 -0.75 4.34 3.88 1isyA1 ALA 161 HB3 -0.09 -0.03 0.02 -0.04 1.41 1.27 1isyA1 ASP 162 H -0.01 0.63 -0.31 -0.55 8.40 8.17 1isyA1 ASP 162 HA 0.02 0.11 0.54 -0.75 4.63 4.55 1isyA1 ASP 162 HB2 0.02 0.17 -0.15 -0.04 2.71 2.71 1isyA1 ASP 162 HB3 0.06 -0.03 0.05 -0.04 2.70 2.73 1isyA1 PRO 163 HA 0.05 0.13 0.58 -0.51 4.44 4.69 1isyA1 PRO 163 HB2 0.03 -0.03 0.06 -0.04 2.28 2.29 1isyA1 PRO 163 HB3 0.02 0.09 0.14 -0.04 2.02 2.23 1isyA1 PRO 163 HG2 0.02 -0.05 0.04 -0.04 2.03 2.00 1isyA1 PRO 163 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 1isyA1 PRO 163 HD2 0.02 0.05 0.12 -0.04 3.68 3.82 1isyA1 PRO 163 HD3 0.01 0.36 0.02 -0.04 3.65 4.00 1isyA1 ALA 164 H 0.05 0.02 -0.33 -0.55 8.40 7.59 1isyA1 ALA 164 HA 0.05 0.14 0.58 -0.75 4.34 4.35 1isyA1 ALA 164 HB3 0.04 -0.02 0.04 -0.04 1.41 1.43 1isyA1 ALA 165 H 0.10 0.26 -0.30 -0.55 8.40 7.92 1isyA1 ALA 165 HA 0.11 0.25 0.69 -0.75 4.34 4.63 1isyA1 ALA 165 HB3 0.28 -0.03 -0.05 -0.04 1.41 1.57 1isyA1 LYS 166 H 0.09 0.50 0.21 -0.55 8.42 8.67 1isyA1 LYS 166 HA 0.11 0.09 0.58 -0.75 4.32 4.34 1isyA1 LYS 166 HB2 0.08 0.13 0.16 -0.04 1.87 2.19 1isyA1 LYS 166 HB3 0.08 -0.07 0.23 -0.04 1.79 1.99 1isyA1 LYS 166 HG2 0.10 -0.14 -0.28 -0.04 1.46 1.11 1isyA1 LYS 166 HG3 0.09 0.03 -0.00 -0.04 1.46 1.53 1isyA1 LYS 166 HD2 0.08 -0.06 -0.08 -0.04 1.69 1.60 1isyA1 LYS 166 HD3 0.08 0.01 -0.08 -0.04 1.68 1.65 1isyA1 LYS 166 HE2 0.06 0.02 0.01 -0.04 2.99 3.04 1isyA1 LYS 166 HE3 0.06 0.06 0.02 -0.04 2.99 3.10 1isyA1 LEU 167 H 0.17 0.20 0.18 -0.55 8.37 8.37 1isyA1 LEU 167 HA 0.26 0.10 0.88 -0.75 4.35 4.83 1isyA1 LEU 167 HB2 0.36 -0.06 0.23 -0.04 1.64 2.13 1isyA1 LEU 167 HB3 0.37 -0.05 0.09 -0.04 1.64 2.01 1isyA1 LEU 167 HG 0.17 0.14 0.03 -0.04 1.64 1.94 1isyA1 LEU 167 HD13 0.17 0.04 0.02 -0.04 0.93 1.11 1isyA1 LEU 167 HD23 0.16 -0.01 -0.33 -0.04 0.89 0.67 1isyA1 CYS 168 H 0.24 0.74 0.42 -0.55 8.50 9.35 1isyA1 CYS 168 HA 0.24 0.44 1.21 -0.75 4.58 5.73 1isyA1 CYS 168 HB2 0.10 -0.09 -0.19 -0.04 2.97 2.74 1isyA1 CYS 168 HB3 0.07 -0.05 -0.34 -0.04 2.97 2.61 1isyA1 TYR 169 H 0.23 0.62 0.42 -0.55 8.29 9.02 1isyA1 TYR 169 HA 0.25 0.11 0.93 -0.75 4.56 5.09 1isyA1 TYR 169 HB2 0.27 0.05 0.08 -0.04 3.06 3.42 1isyA1 TYR 169 HB3 0.01 0.05 0.23 -0.04 2.98 3.22 1isyA1 TYR 169 HD2 0.02 0.02 -0.07 -0.04 7.15 7.08 1isyA1 TYR 169 HE2 -0.03 -0.06 -0.16 -0.04 6.85 6.55 1isyA1 ASN 170 H -0.55 0.60 0.32 -0.55 8.53 8.36 1isyA1 ASN 170 HA -0.37 0.33 1.08 -0.75 4.76 5.04 1isyA1 ASN 170 HB2 -0.17 0.03 -0.13 -0.04 2.88 2.57 1isyA1 ASN 170 HB3 -0.28 -0.03 0.07 -0.04 2.79 2.50 1isyA1 ASN 170 HD21 -0.31 -0.02 -0.20 -0.04 7.03 6.45 1isyA1 ASN 170 HD22 -0.26 -0.04 -0.18 -0.04 7.74 7.22 1isyA1 ASP 171 H -0.33 0.59 0.35 -0.55 8.40 8.46 1isyA1 ASP 171 HA -0.16 0.01 0.64 -0.75 4.63 4.36 1isyA1 ASP 171 HB2 -0.29 0.05 -0.34 -0.04 2.71 2.09 1isyA1 ASP 171 HB3 -0.13 0.06 -0.10 -0.04 2.70 2.49 1isyA1 TYR 172 H -0.33 0.24 0.19 -0.55 8.29 7.84 1isyA1 TYR 172 HA -0.08 0.01 0.97 -0.75 4.56 4.71 1isyA1 TYR 172 HB2 0.06 -0.02 0.13 -0.04 3.06 3.19 1isyA1 TYR 172 HB3 0.03 0.04 -0.01 -0.04 2.98 3.00 1isyA1 TYR 172 HD2 0.09 -0.02 -0.10 -0.04 7.15 7.08 1isyA1 TYR 172 HE2 0.21 0.03 -0.02 -0.04 6.85 7.03 1isyA1 ASN 173 H 0.07 0.12 0.17 -0.55 8.53 8.34 1isyA1 ASN 173 HA -0.14 0.04 0.37 -0.75 4.76 4.27 1isyA1 ASN 173 HB2 0.09 0.20 -0.15 -0.04 2.88 2.97 1isyA1 ASN 173 HB3 0.38 -0.01 0.27 -0.04 2.79 3.39 1isyA1 ASN 173 HD21 0.47 0.04 0.00 -0.04 7.03 7.50 1isyA1 ASN 173 HD22 0.54 0.01 0.03 -0.04 7.74 8.28 1isyA1 ILE 174 H 0.00 0.01 -0.40 -0.55 8.25 7.32 1isyA1 ILE 174 HA 0.09 0.19 0.69 -0.75 4.18 4.39 1isyA1 ILE 174 HB 0.08 0.11 0.03 -0.04 1.89 2.06 1isyA1 ILE 174 HG12 -0.07 -0.15 -0.46 -0.04 1.49 0.77 1isyA1 ILE 174 HG13 0.17 -0.01 -0.28 -0.04 1.21 1.04 1isyA1 ILE 174 HG23 -0.05 0.04 -0.36 -0.04 0.93 0.52 1isyA1 ILE 174 HD13 -0.47 0.06 -0.08 -0.04 0.88 0.35 1isyA1 GLU 175 H -0.07 -0.05 -0.20 -0.55 8.60 7.73 1isyA1 GLU 175 HA 0.33 0.28 0.67 -0.75 4.29 4.81 1isyA1 GLU 175 HB2 -0.11 -0.01 0.03 -0.04 2.09 1.95 1isyA1 GLU 175 HB3 -0.54 0.06 -0.01 -0.04 1.99 1.46 1isyA1 GLU 175 HG2 -0.57 0.08 -0.02 -0.04 2.34 1.78 1isyA1 GLU 175 HG3 0.01 0.13 -0.09 -0.04 2.34 2.35 1isyA1 ASN 176 H -0.33 0.04 -0.08 -0.55 8.53 7.61 1isyA1 ASN 176 HA -0.05 0.05 0.48 -0.75 4.76 4.47 1isyA1 ASN 176 HB2 -0.55 0.11 0.06 -0.04 2.88 2.45 1isyA1 ASN 176 HB3 -1.04 -0.02 0.12 -0.04 2.79 1.80 1isyA1 ASN 176 HD21 0.11 0.05 -0.04 -0.04 7.03 7.11 1isyA1 ASN 176 HD22 -0.11 0.12 -0.04 -0.04 7.74 7.67 1isyA1 TRP 177 H 0.28 0.18 0.05 -0.55 7.97 7.92 1isyA1 TRP 177 HA 0.08 0.12 0.16 -0.75 4.62 4.23 1isyA1 TRP 177 HB2 0.01 0.06 0.06 -0.04 3.23 3.32 1isyA1 TRP 177 HB3 0.00 -0.08 0.04 -0.04 3.23 3.14 1isyA1 TRP 177 HD1 -0.02 -0.04 -0.18 -0.04 7.22 6.94 1isyA1 TRP 177 HE1 -0.08 0.02 -0.08 -0.04 10.20 10.02 1isyA1 TRP 177 HE3 0.07 -0.04 -0.05 -0.04 7.59 7.53 1isyA1 TRP 177 HZ2 -0.34 0.02 -0.05 -0.04 7.44 7.03 1isyA1 TRP 177 HZ3 -0.35 0.05 -0.06 -0.04 7.13 6.72 1isyA1 TRP 177 HH2 -1.75 0.05 -0.07 -0.04 7.19 5.38 1isyA1 THR 178 H 0.17 -0.05 -0.40 -0.55 8.28 7.46 1isyA1 THR 178 HA -0.13 0.19 0.41 -0.75 4.39 4.11 1isyA1 THR 178 HB 0.09 0.05 0.04 -0.04 4.32 4.45 1isyA1 THR 178 HG23 0.15 -0.01 -0.04 -0.04 1.22 1.28 1isyA1 TRP 179 H 0.34 0.33 -0.29 -0.55 7.97 7.81 1isyA1 TRP 179 HA -0.04 0.07 0.48 -0.75 4.62 4.37 1isyA1 TRP 179 HB2 -0.00 0.17 0.12 -0.04 3.23 3.47 1isyA1 TRP 179 HB3 -0.01 -0.13 0.07 -0.04 3.23 3.12 1isyA1 TRP 179 HD1 0.00 -0.10 -0.13 -0.04 7.22 6.95 1isyA1 TRP 179 HE1 0.02 0.04 -0.01 -0.04 10.20 10.22 1isyA1 TRP 179 HE3 0.04 0.04 0.12 -0.04 7.59 7.76 1isyA1 TRP 179 HZ2 0.05 0.10 0.08 -0.04 7.44 7.63 1isyA1 TRP 179 HZ3 0.09 -0.02 0.08 -0.04 7.13 7.24 1isyA1 TRP 179 HH2 0.08 0.08 0.07 -0.04 7.19 7.38 1isyA1 ALA 180 H -0.03 0.18 0.18 -0.55 8.40 8.18 1isyA1 ALA 180 HA -0.05 0.17 0.36 -0.75 4.34 4.07 1isyA1 ALA 180 HB3 -0.03 0.01 -0.10 -0.04 1.41 1.25 1isyA1 LYS 181 H 0.14 0.08 -0.18 -0.55 8.42 7.91 1isyA1 LYS 181 HA 0.12 0.02 0.37 -0.75 4.32 4.08 1isyA1 LYS 181 HB2 0.18 -0.06 0.12 -0.04 1.87 2.06 1isyA1 LYS 181 HB3 0.22 0.17 0.07 -0.04 1.79 2.20 1isyA1 LYS 181 HG2 0.02 -0.05 -0.20 -0.04 1.46 1.20 1isyA1 LYS 181 HG3 0.17 -0.01 -0.07 -0.04 1.46 1.51 1isyA1 LYS 181 HD2 0.10 -0.03 -0.05 -0.04 1.69 1.66 1isyA1 LYS 181 HD3 0.03 0.10 -0.07 -0.04 1.68 1.71 1isyA1 LYS 181 HE2 -0.07 -0.15 -0.07 -0.04 2.99 2.66 1isyA1 LYS 181 HE3 0.05 0.22 -0.29 -0.04 2.99 2.93 1isyA1 THR 182 H 0.13 0.14 -0.33 -0.55 8.28 7.68 1isyA1 THR 182 HA 0.10 -0.01 0.31 -0.75 4.39 4.03 1isyA1 THR 182 HB -0.09 0.27 -0.07 -0.04 4.32 4.39 1isyA1 THR 182 HG23 0.33 0.02 -0.23 -0.04 1.22 1.30 1isyA1 GLN 183 H -0.13 0.37 -0.24 -0.55 8.47 7.92 1isyA1 GLN 183 HA -0.27 0.04 0.38 -0.75 4.36 3.76 1isyA1 GLN 183 HB2 -0.10 0.08 0.07 -0.04 2.15 2.15 1isyA1 GLN 183 HB3 -0.17 -0.03 0.03 -0.04 2.02 1.81 1isyA1 GLN 183 HG2 -0.29 0.25 -0.03 -0.04 2.40 2.29 1isyA1 GLN 183 HG3 -0.22 -0.05 -0.08 -0.04 2.39 2.00 1isyA1 GLN 183 HE21 -0.63 -0.05 -0.04 -0.04 6.97 6.21 1isyA1 GLN 183 HE22 -0.31 -0.03 -0.05 -0.04 7.69 7.25 1isyA1 GLY 184 H -0.02 0.57 -0.11 -0.55 8.43 8.32 1isyA1 GLY 184 HA2 0.08 0.02 0.46 -0.51 4.01 4.05 1isyA1 GLY 184 HA3 0.14 0.16 0.39 -0.51 4.01 4.18 1isyA1 VAL 185 H -0.35 0.55 -0.13 -0.55 8.24 7.76 1isyA1 VAL 185 HA -0.86 -0.03 0.39 -0.75 4.13 2.87 1isyA1 VAL 185 HB -0.07 0.14 0.07 -0.04 2.12 2.22 1isyA1 VAL 185 HG13 -0.16 -0.01 -0.14 -0.04 0.97 0.62 1isyA1 VAL 185 HG23 -0.85 -0.00 -0.05 -0.04 0.95 0.01 1isyA1 TYR 186 H 0.13 0.54 -0.21 -0.55 8.29 8.19 1isyA1 TYR 186 HA -0.36 0.02 0.38 -0.75 4.56 3.84 1isyA1 TYR 186 HB2 -0.13 0.03 0.07 -0.04 3.06 2.98 1isyA1 TYR 186 HB3 -0.16 0.07 0.19 -0.04 2.98 3.04 1isyA1 TYR 186 HD2 -0.73 -0.01 -0.10 -0.04 7.15 6.26 1isyA1 TYR 186 HE2 -0.10 0.11 -0.16 -0.04 6.85 6.66 1isyA1 ASN 187 H -0.01 0.71 -0.06 -0.55 8.53 8.62 1isyA1 ASN 187 HA -0.23 0.02 0.40 -0.75 4.76 4.20 1isyA1 ASN 187 HB2 -0.03 0.13 0.16 -0.04 2.88 3.10 1isyA1 ASN 187 HB3 -0.05 -0.07 0.03 -0.04 2.79 2.66 1isyA1 ASN 187 HD21 0.02 -0.08 -0.05 -0.04 7.03 6.88 1isyA1 ASN 187 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64 1isyA1 MET 188 H -0.19 0.43 -0.26 -0.55 8.47 7.90 1isyA1 MET 188 HA -0.33 -0.00 0.39 -0.75 4.52 3.82 1isyA1 MET 188 HB2 -0.08 0.00 0.09 -0.04 2.15 2.12 1isyA1 MET 188 HB3 -0.38 0.12 0.17 -0.04 2.03 1.90 1isyA1 MET 188 HG2 -1.42 0.04 -0.34 -0.04 2.63 0.87 1isyA1 MET 188 HG3 -0.87 -0.04 -0.02 -0.04 2.56 1.58 1isyA1 MET 188 HE3 -0.78 0.01 -0.06 -0.04 2.10 1.23 1isyA1 VAL 189 H -0.34 0.63 -0.02 -0.55 8.24 7.96 1isyA1 VAL 189 HA -0.35 -0.03 0.35 -0.75 4.13 3.34 1isyA1 VAL 189 HB -0.12 0.10 0.11 -0.04 2.12 2.17 1isyA1 VAL 189 HG13 0.04 0.01 -0.14 -0.04 0.97 0.84 1isyA1 VAL 189 HG23 -0.02 0.04 0.02 -0.04 0.95 0.95 1isyA1 ARG 190 H -0.41 0.62 -0.22 -0.55 8.46 7.90 1isyA1 ARG 190 HA -0.23 0.07 0.41 -0.75 4.34 3.84 1isyA1 ARG 190 HB2 -0.71 0.04 0.09 -0.04 1.90 1.27 1isyA1 ARG 190 HB3 -0.33 0.08 0.17 -0.04 1.80 1.67 1isyA1 ARG 190 HG2 -0.14 -0.03 -0.12 -0.04 1.67 1.34 1isyA1 ARG 190 HG3 -0.21 0.02 0.02 -0.04 1.67 1.45 1isyA1 ARG 190 HD2 -0.13 -0.00 -0.03 -0.04 3.22 3.02 1isyA1 ARG 190 HD3 -0.07 -0.03 -0.04 -0.04 3.22 3.04 1isyA1 ASP 191 H -0.21 0.61 -0.10 -0.55 8.40 8.15 1isyA1 ASP 191 HA -0.04 -0.01 0.43 -0.75 4.63 4.26 1isyA1 ASP 191 HB2 -0.08 -0.00 0.14 -0.04 2.71 2.73 1isyA1 ASP 191 HB3 -0.14 0.13 0.23 -0.04 2.70 2.88 1isyA1 PHE 192 H -0.09 0.65 -0.04 -0.55 8.34 8.31 1isyA1 PHE 192 HA -0.08 -0.08 0.37 -0.75 4.62 4.06 1isyA1 PHE 192 HB2 -0.16 0.15 0.15 -0.04 3.15 3.25 1isyA1 PHE 192 HB3 -0.17 0.06 -0.05 -0.04 3.06 2.86 1isyA1 PHE 192 HD2 -0.25 0.01 -0.10 -0.04 7.28 6.90 1isyA1 PHE 192 HE2 -0.14 -0.05 -0.11 -0.04 7.38 7.04 1isyA1 PHE 192 HZ -0.12 -0.16 -0.10 -0.04 7.32 6.90 1isyA1 LYS 193 H 0.02 0.62 -0.12 -0.55 8.42 8.38 1isyA1 LYS 193 HA 0.01 0.07 0.47 -0.75 4.32 4.12 1isyA1 LYS 193 HB2 -0.04 0.03 0.19 -0.04 1.87 2.01 1isyA1 LYS 193 HB3 -0.01 0.03 0.10 -0.04 1.79 1.88 1isyA1 LYS 193 HG2 -0.03 0.24 0.07 -0.04 1.46 1.71 1isyA1 LYS 193 HG3 -0.02 0.09 -0.04 -0.04 1.46 1.46 1isyA1 LYS 193 HD2 0.01 -0.08 -0.03 -0.04 1.69 1.55 1isyA1 LYS 193 HD3 0.01 -0.08 -0.08 -0.04 1.68 1.49 1isyA1 LYS 193 HE2 0.01 0.11 -0.09 -0.04 2.99 2.98 1isyA1 LYS 193 HE3 0.00 -0.07 0.09 -0.04 2.99 2.97 1isyA1 GLN 194 H -0.01 0.51 -0.08 -0.55 8.47 8.34 1isyA1 GLN 194 HA -0.01 0.05 0.52 -0.75 4.36 4.17 1isyA1 GLN 194 HB2 -0.01 0.05 0.17 -0.04 2.15 2.32 1isyA1 GLN 194 HB3 -0.01 -0.10 0.08 -0.04 2.02 1.95 1isyA1 GLN 194 HG2 -0.02 -0.04 0.06 -0.04 2.40 2.35 1isyA1 GLN 194 HG3 -0.04 0.32 0.13 -0.04 2.39 2.76 1isyA1 GLN 194 HE21 -0.02 -0.07 -0.01 -0.04 6.97 6.82 1isyA1 GLN 194 HE22 -0.02 0.02 0.01 -0.04 7.69 7.66 1isyA1 ARG 195 H 0.03 0.47 -0.17 -0.55 8.46 8.23 1isyA1 ARG 195 HA 0.00 0.12 0.75 -0.75 4.34 4.46 1isyA1 ARG 195 HB2 0.03 -0.00 0.07 -0.04 1.90 1.96 1isyA1 ARG 195 HB3 0.00 -0.08 0.14 -0.04 1.80 1.82 1isyA1 ARG 195 HG2 0.01 -0.00 -0.06 -0.04 1.67 1.58 1isyA1 ARG 195 HG3 0.03 0.16 0.02 -0.04 1.67 1.84 1isyA1 ARG 195 HD2 0.02 -0.03 0.00 -0.04 3.22 3.17 1isyA1 ARG 195 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.14 1isyA1 GLY 196 H -0.00 0.34 -0.42 -0.55 8.43 7.80 1isyA1 GLY 196 HA2 -0.01 0.08 0.29 -0.51 4.01 3.85 1isyA1 GLY 196 HA3 -0.01 -0.00 0.46 -0.51 4.01 3.95 1isyA1 VAL 197 H -0.05 0.45 -0.05 -0.55 8.24 8.04 1isyA1 VAL 197 HA -0.15 0.05 0.42 -0.75 4.13 3.69 1isyA1 VAL 197 HB -0.27 -0.08 0.07 -0.04 2.12 1.80 1isyA1 VAL 197 HG13 -0.81 -0.03 -0.17 -0.04 0.97 -0.07 1isyA1 VAL 197 HG23 -0.33 -0.01 -0.01 -0.04 0.95 0.56 1isyA1 PRO 198 HA -0.02 0.16 0.47 -0.51 4.44 4.54 1isyA1 PRO 198 HB2 0.06 0.00 0.13 -0.04 2.28 2.43 1isyA1 PRO 198 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 1isyA1 PRO 198 HG2 0.07 -0.07 -0.23 -0.04 2.03 1.76 1isyA1 PRO 198 HG3 0.02 0.02 0.07 -0.04 2.03 2.09 1isyA1 PRO 198 HD2 -0.10 -0.03 0.14 -0.04 3.68 3.65 1isyA1 PRO 198 HD3 -0.04 0.24 0.23 -0.04 3.65 4.04 1isyA1 ILE 199 H -0.06 0.54 0.25 -0.55 8.25 8.44 1isyA1 ILE 199 HA -0.08 0.08 0.86 -0.75 4.18 4.28 1isyA1 ILE 199 HB -0.75 -0.08 -0.18 -0.04 1.89 0.84 1isyA1 ILE 199 HG12 -0.05 0.02 -0.19 -0.04 1.49 1.23 1isyA1 ILE 199 HG13 -0.23 0.02 0.06 -0.04 1.21 1.02 1isyA1 ILE 199 HG23 -0.04 0.06 -0.04 -0.04 0.93 0.88 1isyA1 ILE 199 HD13 -0.22 -0.04 -0.05 -0.04 0.88 0.53 1isyA1 ASP 200 H 0.12 0.42 0.35 -0.55 8.40 8.74 1isyA1 ASP 200 HA 0.05 0.32 1.09 -0.75 4.63 5.34 1isyA1 ASP 200 HB2 0.11 -0.11 0.07 -0.04 2.71 2.74 1isyA1 ASP 200 HB3 0.07 0.05 0.15 -0.04 2.70 2.93 1isyA1 CYS 201 H 0.12 0.40 0.32 -0.55 8.50 8.78 1isyA1 CYS 201 HA 0.10 0.35 0.73 -0.75 4.58 5.00 1isyA1 CYS 201 HB2 0.09 0.00 -0.27 -0.04 2.97 2.75 1isyA1 CYS 201 HB3 0.09 0.11 -0.21 -0.04 2.97 2.92 1isyA1 VAL 202 H 0.08 0.64 0.26 -0.55 8.24 8.66 1isyA1 VAL 202 HA -0.02 0.10 1.08 -0.75 4.13 4.53 1isyA1 VAL 202 HB -0.14 0.02 0.10 -0.04 2.12 2.06 1isyA1 VAL 202 HG13 -0.81 -0.03 -0.13 -0.04 0.97 -0.04 1isyA1 VAL 202 HG23 0.14 0.01 -0.16 -0.04 0.95 0.90 1isyA1 GLY 203 H -0.20 0.92 0.34 -0.55 8.43 8.95 1isyA1 GLY 203 HA2 -0.03 0.26 0.92 -0.51 4.01 4.66 1isyA1 GLY 203 HA3 -0.12 -0.07 0.23 -0.51 4.01 3.54 1isyA1 PHE 204 H 0.21 0.87 0.37 -0.55 8.34 9.25 1isyA1 PHE 204 HA -0.09 0.16 0.93 -0.75 4.62 4.87 1isyA1 PHE 204 HB2 0.17 0.05 0.19 -0.04 3.15 3.53 1isyA1 PHE 204 HB3 0.08 -0.17 0.01 -0.04 3.06 2.94 1isyA1 PHE 204 HD2 0.02 -0.03 -0.14 -0.04 7.28 7.10 1isyA1 PHE 204 HE2 -0.20 0.13 -0.05 -0.04 7.38 7.22 1isyA1 PHE 204 HZ -1.14 0.07 -0.12 -0.04 7.32 6.09 1isyA1 GLN 205 H -0.14 0.68 0.23 -0.55 8.47 8.69 1isyA1 GLN 205 HA -0.33 -0.03 0.30 -0.75 4.36 3.54 1isyA1 GLN 205 HB2 -0.10 -0.12 0.06 -0.04 2.15 1.95 1isyA1 GLN 205 HB3 -0.49 0.06 -0.09 -0.04 2.02 1.46 1isyA1 GLN 205 HG2 -0.38 0.06 -0.15 -0.04 2.40 1.88 1isyA1 GLN 205 HG3 -0.20 0.06 -0.18 -0.04 2.39 2.03 1isyA1 GLN 205 HE21 0.04 0.03 -0.13 -0.04 6.97 6.87 1isyA1 GLN 205 HE22 -0.16 0.01 -0.29 -0.04 7.69 7.20 1isyA1 SER 206 H -0.26 -0.02 -0.23 -0.55 8.46 7.40 1isyA1 SER 206 HA -0.94 -0.05 0.21 -0.75 4.49 2.97 1isyA1 SER 206 HB2 -0.26 0.13 -0.04 -0.04 3.95 3.74 1isyA1 SER 206 HB3 -0.43 -0.01 0.14 -0.04 3.93 3.58 1isyA1 HIS 207 H -0.35 -0.06 -0.13 -0.55 8.41 7.32 1isyA1 HIS 207 HA -0.12 0.26 0.78 -0.75 4.63 4.79 1isyA1 HIS 207 HB2 -0.03 -0.14 0.16 -0.04 3.26 3.21 1isyA1 HIS 207 HB3 0.11 0.03 0.02 -0.04 3.20 3.31 1isyA1 HIS 207 HD2 -0.14 -0.14 -0.06 -0.04 6.97 6.58 1isyA1 HIS 207 HE1 -0.53 -0.00 0.01 -0.04 7.75 7.18 1isyA1 PHE 208 H -0.06 0.64 0.35 -0.55 8.34 8.71 1isyA1 PHE 208 HA -0.00 0.38 1.02 -0.75 4.62 5.26 1isyA1 PHE 208 HB2 -0.06 -0.01 0.18 -0.04 3.15 3.22 1isyA1 PHE 208 HB3 -0.01 -0.11 0.09 -0.04 3.06 2.99 1isyA1 PHE 208 HD2 -0.13 0.19 -0.12 -0.04 7.28 7.18 1isyA1 PHE 208 HE2 -0.28 -0.00 -0.07 -0.04 7.38 6.99 1isyA1 PHE 208 HZ -1.00 0.02 -0.04 -0.04 7.32 6.26 1isyA1 ASN 209 H 0.17 0.51 0.03 -0.55 8.53 8.69 1isyA1 ASN 209 HA 0.08 0.11 0.57 -0.75 4.76 4.77 1isyA1 ASN 209 HB2 0.03 -0.03 0.16 -0.04 2.88 3.00 1isyA1 ASN 209 HB3 0.04 0.16 -0.06 -0.04 2.79 2.89 1isyA1 ASN 209 HD21 0.03 0.04 -0.09 -0.04 7.03 6.97 1isyA1 ASN 209 HD22 -0.01 0.07 -0.19 -0.04 7.74 7.57 1isyA1 SER 210 H 0.05 0.21 0.13 -0.55 8.46 8.30 1isyA1 SER 210 HA 0.06 0.10 0.34 -0.75 4.49 4.24 1isyA1 SER 210 HB2 0.04 0.07 0.12 -0.04 3.95 4.14 1isyA1 SER 210 HB3 0.04 0.01 0.13 -0.04 3.93 4.06 1isyA1 GLY 211 H 0.08 -0.09 -0.51 -0.55 8.43 7.37 1isyA1 GLY 211 HA2 0.11 0.16 0.59 -0.51 4.01 4.36 1isyA1 GLY 211 HA3 0.11 -0.02 0.24 -0.51 4.01 3.83 1isyA1 SER 212 H 0.13 -0.03 -0.18 -0.55 8.46 7.83 1isyA1 SER 212 HA 0.20 0.21 0.79 -0.75 4.49 4.94 1isyA1 SER 212 HB2 0.11 -0.00 0.24 -0.04 3.95 4.25 1isyA1 SER 212 HB3 -0.06 -0.07 0.18 -0.04 3.93 3.94 1isyA1 PRO 213 HA 0.09 -0.07 0.50 -0.51 4.44 4.44 1isyA1 PRO 213 HB2 0.01 0.10 -0.02 -0.04 2.28 2.32 1isyA1 PRO 213 HB3 0.05 0.00 0.03 -0.04 2.02 2.06 1isyA1 PRO 213 HG2 0.04 -0.04 -0.05 -0.04 2.03 1.94 1isyA1 PRO 213 HG3 0.08 0.08 -0.01 -0.04 2.03 2.14 1isyA1 PRO 213 HD2 0.19 0.10 -0.02 -0.04 3.68 3.91 1isyA1 PRO 213 HD3 0.13 0.24 -0.50 -0.04 3.65 3.48 1isyA1 TYR 214 H -0.11 0.06 0.13 -0.55 8.29 7.83 1isyA1 TYR 214 HA -1.01 0.03 0.46 -0.75 4.56 3.28 1isyA1 TYR 214 HB2 -1.56 0.02 0.07 -0.04 3.06 1.55 1isyA1 TYR 214 HB3 -0.47 -0.03 0.08 -0.04 2.98 2.52 1isyA1 TYR 214 HD2 -0.64 -0.02 -0.16 -0.04 7.15 6.28 1isyA1 TYR 214 HE2 0.05 0.02 -0.16 -0.04 6.85 6.71 1isyA1 ASN 215 H -0.97 0.21 0.16 -0.55 8.53 7.38 1isyA1 ASN 215 HA -0.36 0.23 0.80 -0.75 4.76 4.68 1isyA1 ASN 215 HB2 -0.19 0.17 -0.13 -0.04 2.88 2.69 1isyA1 ASN 215 HB3 -0.24 -0.10 0.04 -0.04 2.79 2.44 1isyA1 ASN 215 HD21 -0.01 0.06 0.02 -0.04 7.03 7.05 1isyA1 ASN 215 HD22 -0.04 0.10 -0.01 -0.04 7.74 7.75 1isyA1 SER 216 H -0.21 0.25 0.11 -0.55 8.46 8.07 1isyA1 SER 216 HA -0.10 0.12 0.38 -0.75 4.49 4.13 1isyA1 SER 216 HB2 0.00 0.10 0.07 -0.04 3.95 4.08 1isyA1 SER 216 HB3 0.01 0.06 0.11 -0.04 3.93 4.07 1isyA1 ASN 217 H -0.11 0.06 -0.36 -0.55 8.53 7.57 1isyA1 ASN 217 HA -0.04 0.15 0.44 -0.75 4.76 4.56 1isyA1 ASN 217 HB2 0.07 0.05 0.16 -0.04 2.88 3.11 1isyA1 ASN 217 HB3 0.02 0.08 0.08 -0.04 2.79 2.93 1isyA1 ASN 217 HD21 0.09 -0.06 -0.02 -0.04 7.03 6.99 1isyA1 ASN 217 HD22 0.10 0.14 -0.00 -0.04 7.74 7.93 1isyA1 PHE 218 H -0.09 0.51 -0.57 -0.55 8.34 7.64 1isyA1 PHE 218 HA -0.08 0.25 0.49 -0.75 4.62 4.52 1isyA1 PHE 218 HB2 -0.26 -0.07 0.10 -0.04 3.15 2.89 1isyA1 PHE 218 HB3 -0.06 0.06 0.05 -0.04 3.06 3.07 1isyA1 PHE 218 HD2 0.08 0.11 0.08 -0.04 7.28 7.51 1isyA1 PHE 218 HE2 -0.19 0.04 -0.01 -0.04 7.38 7.17 1isyA1 PHE 218 HZ -0.07 0.02 -0.03 -0.04 7.32 7.20 1isyA1 ARG 219 H -0.03 0.41 -0.16 -0.55 8.46 8.13 1isyA1 ARG 219 HA -0.30 0.11 0.42 -0.75 4.34 3.81 1isyA1 ARG 219 HB2 -0.05 0.01 0.12 -0.04 1.90 1.93 1isyA1 ARG 219 HB3 -0.08 -0.00 0.09 -0.04 1.80 1.76 1isyA1 ARG 219 HG2 -0.12 -0.03 -0.16 -0.04 1.67 1.33 1isyA1 ARG 219 HG3 -0.12 0.12 0.06 -0.04 1.67 1.68 1isyA1 ARG 219 HD2 -0.06 -0.05 -0.03 -0.04 3.22 3.04 1isyA1 ARG 219 HD3 -0.06 0.10 -0.02 -0.04 3.22 3.20 1isyA1 THR 220 H -0.12 0.09 -0.23 -0.55 8.28 7.47 1isyA1 THR 220 HA -0.24 0.10 0.41 -0.75 4.39 3.90 1isyA1 THR 220 HB -0.22 0.07 0.15 -0.04 4.32 4.27 1isyA1 THR 220 HG23 -0.58 0.01 -0.04 -0.04 1.22 0.57 1isyA1 THR 221 H -0.06 0.42 -0.12 -0.55 8.28 7.97 1isyA1 THR 221 HA 0.09 0.02 0.38 -0.75 4.39 4.13 1isyA1 THR 221 HB 0.07 0.14 0.23 -0.04 4.32 4.72 1isyA1 THR 221 HG23 0.47 0.02 -0.11 -0.04 1.22 1.56 1isyA1 LEU 222 H -0.35 0.52 -0.12 -0.55 8.37 7.86 1isyA1 LEU 222 HA -0.28 -0.01 0.36 -0.75 4.35 3.67 1isyA1 LEU 222 HB2 -0.37 0.13 0.14 -0.04 1.64 1.49 1isyA1 LEU 222 HB3 -0.30 0.01 -0.04 -0.04 1.64 1.27 1isyA1 LEU 222 HG -1.30 0.15 0.06 -0.04 1.64 0.51 1isyA1 LEU 222 HD13 -0.72 -0.01 -0.16 -0.04 0.93 -0.01 1isyA1 LEU 222 HD23 -0.90 -0.03 -0.06 -0.04 0.89 -0.14 1isyA1 GLN 223 H -0.18 0.60 -0.14 -0.55 8.47 8.20 1isyA1 GLN 223 HA -0.08 0.03 0.45 -0.75 4.36 4.01 1isyA1 GLN 223 HB2 -0.19 0.02 0.14 -0.04 2.15 2.08 1isyA1 GLN 223 HB3 -0.12 -0.03 0.04 -0.04 2.02 1.87 1isyA1 GLN 223 HG2 -0.10 0.01 0.02 -0.04 2.40 2.29 1isyA1 GLN 223 HG3 -0.15 0.26 0.11 -0.04 2.39 2.57 1isyA1 GLN 223 HE21 -0.08 -0.06 -0.03 -0.04 6.97 6.76 1isyA1 GLN 223 HE22 -0.08 0.13 -0.01 -0.04 7.69 7.69 1isyA1 ASN 224 H -0.21 0.60 -0.18 -0.55 8.53 8.20 1isyA1 ASN 224 HA -0.18 0.02 0.43 -0.75 4.76 4.28 1isyA1 ASN 224 HB2 -0.52 0.09 0.19 -0.04 2.88 2.60 1isyA1 ASN 224 HB3 -0.61 -0.06 -0.03 -0.04 2.79 2.05 1isyA1 ASN 224 HD21 -1.78 -0.09 -0.08 -0.04 7.03 5.05 1isyA1 ASN 224 HD22 -3.83 -0.06 -0.10 -0.04 7.74 3.71 1isyA1 PHE 225 H 0.37 0.51 -0.10 -0.55 8.34 8.57 1isyA1 PHE 225 HA 0.27 0.04 0.48 -0.75 4.62 4.65 1isyA1 PHE 225 HB2 0.23 0.07 0.09 -0.04 3.15 3.50 1isyA1 PHE 225 HB3 0.21 0.02 -0.09 -0.04 3.06 3.16 1isyA1 PHE 225 HD2 0.24 0.22 -0.01 -0.04 7.28 7.70 1isyA1 PHE 225 HE2 0.29 -0.02 -0.14 -0.04 7.38 7.47 1isyA1 PHE 225 HZ 0.21 -0.02 -0.11 -0.04 7.32 7.36 1isyA1 ALA 226 H 0.15 0.49 -0.16 -0.55 8.40 8.33 1isyA1 ALA 226 HA 0.10 0.35 0.46 -0.75 4.34 4.49 1isyA1 ALA 226 HB3 0.02 -0.00 0.12 -0.04 1.41 1.51 1isyA1 ALA 227 H 0.03 0.47 -0.29 -0.55 8.40 8.06 1isyA1 ALA 227 HA 0.01 0.01 0.40 -0.75 4.34 4.00 1isyA1 ALA 227 HB3 -0.01 0.02 0.10 -0.04 1.41 1.49 1isyA1 LEU 228 H 0.06 0.39 -0.59 -0.55 8.37 7.69 1isyA1 LEU 228 HA -0.01 0.02 0.51 -0.75 4.35 4.12 1isyA1 LEU 228 HB2 0.04 0.25 0.09 -0.04 1.64 1.98 1isyA1 LEU 228 HB3 -0.05 -0.06 0.04 -0.04 1.64 1.54 1isyA1 LEU 228 HG 0.01 0.19 0.09 -0.04 1.64 1.89 1isyA1 LEU 228 HD13 -0.48 -0.04 -0.07 -0.04 0.93 0.30 1isyA1 LEU 228 HD23 -0.17 -0.02 -0.01 -0.04 0.89 0.64 1isyA1 GLY 229 H 0.04 0.55 -0.32 -0.55 8.43 8.15 1isyA1 GLY 229 HA2 0.03 -0.01 0.28 -0.51 4.01 3.80 1isyA1 GLY 229 HA3 0.02 0.10 0.69 -0.51 4.01 4.30 1isyA1 VAL 230 H 0.08 0.21 0.05 -0.55 8.24 8.03 1isyA1 VAL 230 HA 0.06 0.27 0.96 -0.75 4.13 4.67 1isyA1 VAL 230 HB 0.10 -0.06 -0.30 -0.04 2.12 1.82 1isyA1 VAL 230 HG13 0.05 0.02 -0.32 -0.04 0.97 0.69 1isyA1 VAL 230 HG23 0.20 0.01 -0.25 -0.04 0.95 0.87 1isyA1 ASP 231 H 0.08 0.69 0.40 -0.55 8.40 9.02 1isyA1 ASP 231 HA 0.06 0.13 0.70 -0.75 4.63 4.77 1isyA1 ASP 231 HB2 0.08 -0.08 0.12 -0.04 2.71 2.79 1isyA1 ASP 231 HB3 0.07 0.06 0.20 -0.04 2.70 2.99 1isyA1 VAL 232 H 0.06 0.65 0.32 -0.55 8.24 8.72 1isyA1 VAL 232 HA 0.17 0.21 1.01 -0.75 4.13 4.76 1isyA1 VAL 232 HB 0.16 -0.10 0.06 -0.04 2.12 2.20 1isyA1 VAL 232 HG13 0.20 0.04 -0.18 -0.04 0.97 0.99 1isyA1 VAL 232 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.71 1isyA1 ALA 233 H 0.23 0.42 0.33 -0.55 8.40 8.83 1isyA1 ALA 233 HA 0.03 0.17 0.74 -0.75 4.34 4.53 1isyA1 ALA 233 HB3 0.12 0.02 -0.18 -0.04 1.41 1.32 1isyA1 ILE 234 H 0.02 0.58 0.26 -0.55 8.25 8.56 1isyA1 ILE 234 HA 0.17 0.12 0.77 -0.75 4.18 4.48 1isyA1 ILE 234 HB 0.01 0.07 0.31 -0.04 1.89 2.23 1isyA1 ILE 234 HG12 0.24 -0.00 0.00 -0.04 1.49 1.69 1isyA1 ILE 234 HG13 0.35 -0.05 0.02 -0.04 1.21 1.49 1isyA1 ILE 234 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.87 1isyA1 ILE 234 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.76 1isyA1 THR 235 H -0.02 0.39 -0.04 -0.55 8.28 8.05 1isyA1 THR 235 HA 0.01 0.24 0.76 -0.75 4.39 4.65 1isyA1 THR 235 HB -0.16 0.02 -0.22 -0.04 4.32 3.92 1isyA1 THR 235 HG23 -0.02 0.03 -0.31 -0.04 1.22 0.88 1isyA1 GLU 236 H -0.26 0.27 0.09 -0.55 8.60 8.15 1isyA1 GLU 236 HA 0.09 0.16 0.56 -0.75 4.29 4.35 1isyA1 GLU 236 HB2 -0.92 -0.11 0.04 -0.04 2.09 1.06 1isyA1 GLU 236 HB3 -1.12 -0.05 0.09 -0.04 1.99 0.87 1isyA1 GLU 236 HG2 -1.88 0.12 -0.22 -0.04 2.34 0.31 1isyA1 GLU 236 HG3 -0.65 -0.13 -0.74 -0.04 2.34 0.78 1isyA1 LEU 237 H -0.04 0.37 -0.01 -0.55 8.37 8.15 1isyA1 LEU 237 HA -0.17 0.23 0.44 -0.75 4.35 4.10 1isyA1 LEU 237 HB2 0.01 -0.04 0.08 -0.04 1.64 1.65 1isyA1 LEU 237 HB3 0.10 0.08 0.06 -0.04 1.64 1.84 1isyA1 LEU 237 HG 0.09 -0.03 -0.33 -0.04 1.64 1.33 1isyA1 LEU 237 HD13 0.02 0.02 0.03 -0.04 0.93 0.96 1isyA1 LEU 237 HD23 0.21 -0.00 -0.10 -0.04 0.89 0.96 1isyA1 ASP 238 H -0.00 0.45 0.37 -0.55 8.40 8.66 1isyA1 ASP 238 HA 0.28 0.18 0.46 -0.75 4.63 4.80 1isyA1 ASP 238 HB2 0.30 -0.06 -0.04 -0.04 2.71 2.87 1isyA1 ASP 238 HB3 0.40 0.07 0.07 -0.04 2.70 3.20 1isyA1 ILE 239 H 0.12 0.53 0.26 -0.55 8.25 8.61 1isyA1 ILE 239 HA 0.10 0.26 1.12 -0.75 4.18 4.90 1isyA1 ILE 239 HB -0.19 -0.01 0.11 -0.04 1.89 1.76 1isyA1 ILE 239 HG12 0.04 -0.01 -0.08 -0.04 1.49 1.40 1isyA1 ILE 239 HG13 -0.30 -0.07 -0.36 -0.04 1.21 0.45 1isyA1 ILE 239 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.73 1isyA1 ILE 239 HD13 -0.91 0.00 -0.21 -0.04 0.88 -0.28 1isyA1 GLN 240 H 0.09 0.62 0.30 -0.55 8.47 8.93 1isyA1 GLN 240 HA 0.06 0.11 0.46 -0.75 4.36 4.24 1isyA1 GLN 240 HB2 0.03 0.03 0.26 -0.04 2.15 2.43 1isyA1 GLN 240 HB3 0.05 -0.14 0.28 -0.04 2.02 2.17 1isyA1 GLN 240 HG2 0.03 0.08 -0.17 -0.04 2.40 2.29 1isyA1 GLN 240 HG3 0.01 0.04 0.09 -0.04 2.39 2.50 1isyA1 GLN 240 HE21 0.00 -0.01 0.02 -0.04 6.97 6.95 1isyA1 GLN 240 HE22 -0.01 0.08 0.01 -0.04 7.69 7.73 1isyA1 GLY 241 H 0.06 0.75 0.26 -0.55 8.43 8.96 1isyA1 GLY 241 HA2 0.04 0.04 0.36 -0.51 4.01 3.94 1isyA1 GLY 241 HA3 0.04 0.02 0.67 -0.51 4.01 4.23 1isyA1 ALA 242 H 0.12 0.67 -0.17 -0.55 8.40 8.47 1isyA1 ALA 242 HA 0.32 -0.01 0.29 -0.75 4.34 4.19 1isyA1 ALA 242 HB3 0.15 0.01 0.06 -0.04 1.41 1.58 1isyA1 SER 243 H 0.07 0.07 -0.35 -0.55 8.46 7.71 1isyA1 SER 243 HA 0.03 0.15 0.30 -0.75 4.49 4.21 1isyA1 SER 243 HB2 0.01 0.11 0.02 -0.04 3.95 4.05 1isyA1 SER 243 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 1isyA1 SER 244 H 0.01 0.59 0.39 -0.55 8.46 8.90 1isyA1 SER 244 HA 0.10 0.06 0.43 -0.75 4.49 4.33 1isyA1 SER 244 HB2 -0.00 -0.08 0.21 -0.04 3.95 4.03 1isyA1 SER 244 HB3 0.09 0.05 -0.01 -0.04 3.93 4.02 1isyA1 SER 245 H 0.01 0.05 -0.02 -0.55 8.46 7.95 1isyA1 SER 245 HA 0.02 0.18 0.38 -0.75 4.49 4.31 1isyA1 SER 245 HB2 -0.01 -0.11 0.06 -0.04 3.95 3.86 1isyA1 SER 245 HB3 -0.00 0.08 -0.05 -0.04 3.93 3.91 1isyA1 THR 246 H -0.05 0.04 -0.29 -0.55 8.28 7.44 1isyA1 THR 246 HA -0.35 0.06 0.36 -0.75 4.39 3.70 1isyA1 THR 246 HB -0.16 0.10 -0.00 -0.04 4.32 4.21 1isyA1 THR 246 HG23 -0.48 -0.00 -0.08 -0.04 1.22 0.62 1isyA1 TYR 247 H 0.07 0.57 -0.22 -0.55 8.29 8.16 1isyA1 TYR 247 HA -0.00 -0.01 0.34 -0.75 4.56 4.13 1isyA1 TYR 247 HB2 0.00 0.17 0.10 -0.04 3.06 3.29 1isyA1 TYR 247 HB3 0.01 0.06 -0.08 -0.04 2.98 2.93 1isyA1 TYR 247 HD2 0.09 0.06 -0.16 -0.04 7.15 7.10 1isyA1 TYR 247 HE2 0.15 0.04 -0.11 -0.04 6.85 6.89 1isyA1 ALA 248 H 0.07 0.53 -0.23 -0.55 8.40 8.22 1isyA1 ALA 248 HA 0.05 0.08 0.37 -0.75 4.34 4.08 1isyA1 ALA 248 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 1isyA1 ALA 249 H -0.09 0.51 -0.19 -0.55 8.40 8.08 1isyA1 ALA 249 HA -0.02 0.07 0.42 -0.75 4.34 4.06 1isyA1 ALA 249 HB3 -0.22 -0.01 0.06 -0.04 1.41 1.20 1isyA1 VAL 250 H -0.22 0.67 -0.07 -0.55 8.24 8.07 1isyA1 VAL 250 HA 0.15 -0.05 0.38 -0.75 4.13 3.85 1isyA1 VAL 250 HB 0.02 0.16 0.10 -0.04 2.12 2.36 1isyA1 VAL 250 HG13 0.26 -0.01 -0.11 -0.04 0.97 1.07 1isyA1 VAL 250 HG23 -0.21 0.02 0.01 -0.04 0.95 0.73 1isyA1 THR 251 H 0.07 0.44 -0.32 -0.55 8.28 7.92 1isyA1 THR 251 HA 0.10 0.00 0.37 -0.75 4.39 4.12 1isyA1 THR 251 HB 0.07 0.12 0.17 -0.04 4.32 4.64 1isyA1 THR 251 HG23 0.09 0.02 -0.11 -0.04 1.22 1.18 1isyA1 ASN 252 H 0.02 0.56 -0.12 -0.55 8.53 8.45 1isyA1 ASN 252 HA 0.01 0.10 0.41 -0.75 4.76 4.52 1isyA1 ASN 252 HB2 0.01 0.01 0.15 -0.04 2.88 3.02 1isyA1 ASN 252 HB3 0.00 -0.04 0.01 -0.04 2.79 2.73 1isyA1 ASN 252 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.92 1isyA1 ASN 252 HD22 0.01 -0.10 -0.09 -0.04 7.74 7.53 1isyA1 ASP 253 H 0.03 0.44 -0.31 -0.55 8.40 8.01 1isyA1 ASP 253 HA -0.04 0.01 0.41 -0.75 4.63 4.26 1isyA1 ASP 253 HB2 0.04 0.16 0.14 -0.04 2.71 3.01 1isyA1 ASP 253 HB3 -0.18 -0.08 -0.06 -0.04 2.70 2.33 1isyA1 CYS 254 H -0.02 0.42 -0.16 -0.55 8.50 8.19 1isyA1 CYS 254 HA -0.11 -0.03 0.42 -0.75 4.58 4.10 1isyA1 CYS 254 HB2 -0.04 -0.11 0.07 -0.04 2.97 2.85 1isyA1 CYS 254 HB3 -0.02 0.17 0.10 -0.04 2.97 3.18 1isyA1 LEU 255 H -0.02 0.40 -0.15 -0.55 8.37 8.06 1isyA1 LEU 255 HA -0.02 0.14 0.38 -0.75 4.35 4.09 1isyA1 LEU 255 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.66 1isyA1 LEU 255 HB3 -0.01 -0.00 0.03 -0.04 1.64 1.61 1isyA1 LEU 255 HG 0.01 0.08 0.01 -0.04 1.64 1.70 1isyA1 LEU 255 HD13 0.01 -0.05 -0.16 -0.04 0.93 0.69 1isyA1 LEU 255 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 1isyA1 ALA 256 H -0.04 0.31 -0.51 -0.55 8.40 7.61 1isyA1 ALA 256 HA -0.03 0.06 0.51 -0.75 4.34 4.13 1isyA1 ALA 256 HB3 -0.04 -0.02 0.11 -0.04 1.41 1.42 1isyA1 VAL 257 H -0.06 0.52 -0.50 -0.55 8.24 7.64 1isyA1 VAL 257 HA -0.05 0.09 0.97 -0.75 4.13 4.38 1isyA1 VAL 257 HB -0.09 0.05 0.18 -0.04 2.12 2.22 1isyA1 VAL 257 HG13 -0.06 -0.08 -0.11 -0.04 0.97 0.68 1isyA1 VAL 257 HG23 -0.13 0.04 -0.13 -0.04 0.95 0.69 1isyA1 SER 258 H -0.03 0.15 0.10 -0.55 8.46 8.13 1isyA1 SER 258 HA -0.02 0.19 0.33 -0.75 4.49 4.24 1isyA1 SER 258 HB2 -0.01 -0.06 0.05 -0.04 3.95 3.90 1isyA1 SER 258 HB3 -0.01 0.04 0.06 -0.04 3.93 3.98 1isyA1 ARG 259 H -0.02 -0.04 -0.38 -0.55 8.46 7.47 1isyA1 ARG 259 HA 0.01 0.20 0.59 -0.75 4.34 4.39 1isyA1 ARG 259 HB2 0.01 -0.06 0.07 -0.04 1.90 1.87 1isyA1 ARG 259 HB3 0.03 -0.07 0.04 -0.04 1.80 1.76 1isyA1 ARG 259 HG2 0.05 0.26 -0.05 -0.04 1.67 1.88 1isyA1 ARG 259 HG3 0.04 -0.10 0.07 -0.04 1.67 1.64 1isyA1 ARG 259 HD2 0.02 0.04 -0.07 -0.04 3.22 3.17 1isyA1 ARG 259 HD3 0.01 -0.09 -0.11 -0.04 3.22 3.00 1isyA1 CYS 260 H -0.04 0.63 -0.24 -0.55 8.50 8.31 1isyA1 CYS 260 HA -0.03 0.09 0.76 -0.75 4.58 4.65 1isyA1 CYS 260 HB2 -0.09 -0.14 0.13 -0.04 2.97 2.83 1isyA1 CYS 260 HB3 -0.07 0.44 0.28 -0.04 2.97 3.58 1isyA1 LEU 261 H -0.01 0.46 0.40 -0.55 8.37 8.67 1isyA1 LEU 261 HA -0.04 0.20 0.39 -0.75 4.35 4.14 1isyA1 LEU 261 HB2 0.10 -0.13 0.05 -0.04 1.64 1.62 1isyA1 LEU 261 HB3 0.19 -0.01 0.03 -0.04 1.64 1.81 1isyA1 LEU 261 HG 0.06 0.13 0.18 -0.04 1.64 1.97 1isyA1 LEU 261 HD13 0.12 -0.04 -0.09 -0.04 0.93 0.88 1isyA1 LEU 261 HD23 0.06 0.02 -0.01 -0.04 0.89 0.92 1isyA1 GLY 262 H -0.29 0.13 0.03 -0.55 8.43 7.74 1isyA1 GLY 262 HA2 -0.47 0.15 0.35 -0.51 4.01 3.53 1isyA1 GLY 262 HA3 -1.79 0.01 0.54 -0.51 4.01 2.27 1isyA1 ILE 263 H -0.43 0.71 0.32 -0.55 8.25 8.30 1isyA1 ILE 263 HA -0.15 0.19 1.10 -0.75 4.18 4.56 1isyA1 ILE 263 HB -0.61 0.05 0.12 -0.04 1.89 1.41 1isyA1 ILE 263 HG12 -0.05 -0.07 -0.02 -0.04 1.49 1.31 1isyA1 ILE 263 HG13 -0.13 0.01 -0.41 -0.04 1.21 0.63 1isyA1 ILE 263 HG23 -0.28 -0.03 -0.27 -0.04 0.93 0.30 1isyA1 ILE 263 HD13 0.08 0.02 -0.09 -0.04 0.88 0.84 1isyA1 THR 264 H -0.05 0.58 0.15 -0.55 8.28 8.42 1isyA1 THR 264 HA -0.06 0.20 0.78 -0.75 4.39 4.55 1isyA1 THR 264 HB 0.07 0.05 -0.03 -0.04 4.32 4.36 1isyA1 THR 264 HG23 0.08 -0.04 -0.56 -0.04 1.22 0.66 1isyA1 VAL 265 H 0.03 0.64 0.24 -0.55 8.24 8.60 1isyA1 VAL 265 HA 0.20 0.17 0.78 -0.75 4.13 4.53 1isyA1 VAL 265 HB 0.32 -0.00 0.02 -0.04 2.12 2.42 1isyA1 VAL 265 HG13 0.46 -0.02 -0.11 -0.04 0.97 1.25 1isyA1 VAL 265 HG23 0.28 0.04 0.13 -0.04 0.95 1.36 1isyA1 TRP 266 H 0.38 0.67 -0.13 -0.55 7.97 8.35 1isyA1 TRP 266 HA -0.05 0.06 0.42 -0.75 4.62 4.30 1isyA1 TRP 266 HB2 0.04 0.19 -0.10 -0.04 3.23 3.32 1isyA1 TRP 266 HB3 0.21 -0.09 0.11 -0.04 3.23 3.41 1isyA1 TRP 266 HD1 -0.58 -0.13 0.03 -0.04 7.22 6.50 1isyA1 TRP 266 HE1 -0.55 -0.02 -0.02 -0.04 10.20 9.57 1isyA1 TRP 266 HE3 -0.16 0.09 -0.18 -0.04 7.59 7.29 1isyA1 TRP 266 HZ2 -0.23 0.09 -0.02 -0.04 7.44 7.24 1isyA1 TRP 266 HZ3 -0.29 0.07 -0.18 -0.04 7.13 6.69 1isyA1 TRP 266 HH2 -0.58 0.07 -0.17 -0.04 7.19 6.47 1isyA1 GLY 267 H -0.14 0.39 0.15 -0.55 8.43 8.28 1isyA1 GLY 267 HA2 -0.20 0.12 0.36 -0.51 4.01 3.77 1isyA1 GLY 267 HA3 -0.01 0.14 0.69 -0.51 4.01 4.32 1isyA1 VAL 268 H 0.03 0.07 0.11 -0.55 8.24 7.89 1isyA1 VAL 268 HA 0.10 0.23 0.73 -0.75 4.13 4.43 1isyA1 VAL 268 HB -0.07 -0.16 0.19 -0.04 2.12 2.04 1isyA1 VAL 268 HG13 -0.22 0.04 -0.10 -0.04 0.97 0.64 1isyA1 VAL 268 HG23 -0.46 0.03 -0.00 -0.04 0.95 0.48 1isyA1 ARG 269 H 0.12 0.05 0.12 -0.55 8.46 8.19 1isyA1 ARG 269 HA 0.22 0.29 0.75 -0.75 4.34 4.84 1isyA1 ARG 269 HB2 0.11 -0.10 -0.00 -0.04 1.90 1.87 1isyA1 ARG 269 HB3 0.11 -0.02 -0.20 -0.04 1.80 1.64 1isyA1 ARG 269 HG2 0.07 0.13 -0.13 -0.04 1.67 1.70 1isyA1 ARG 269 HG3 0.01 -0.08 -0.14 -0.04 1.67 1.41 1isyA1 ARG 269 HD2 0.06 0.17 0.01 -0.04 3.22 3.41 1isyA1 ARG 269 HD3 0.02 0.09 -0.09 -0.04 3.22 3.20 1isyA1 ASP 270 H 0.13 0.64 0.15 -0.55 8.40 8.77 1isyA1 ASP 270 HA 0.13 0.03 0.34 -0.75 4.63 4.38 1isyA1 ASP 270 HB2 0.07 -0.11 0.17 -0.04 2.71 2.81 1isyA1 ASP 270 HB3 0.07 0.08 0.08 -0.04 2.70 2.89 1isyA1 THR 271 H 0.08 0.06 -0.29 -0.55 8.28 7.58 1isyA1 THR 271 HA 0.05 0.13 0.48 -0.75 4.39 4.30 1isyA1 THR 271 HB 0.03 0.08 0.10 -0.04 4.32 4.49 1isyA1 THR 271 HG23 0.04 -0.01 0.06 -0.04 1.22 1.26 1isyA1 ASP 272 H 0.09 0.42 -0.49 -0.55 8.40 7.88 1isyA1 ASP 272 HA 0.03 0.18 0.70 -0.75 4.63 4.78 1isyA1 ASP 272 HB2 0.11 0.00 0.08 -0.04 2.71 2.86 1isyA1 ASP 272 HB3 0.07 -0.01 0.15 -0.04 2.70 2.86 1isyA1 SER 273 H 0.11 0.25 -0.31 -0.55 8.46 7.96 1isyA1 SER 273 HA 0.23 0.18 0.51 -0.75 4.49 4.65 1isyA1 SER 273 HB2 0.20 0.05 -0.04 -0.04 3.95 4.12 1isyA1 SER 273 HB3 0.13 0.20 0.02 -0.04 3.93 4.25 1isyA1 TRP 274 H 0.78 0.25 0.16 -0.55 7.97 8.61 1isyA1 TRP 274 HA 0.06 0.12 0.41 -0.75 4.62 4.46 1isyA1 TRP 274 HB2 0.10 0.01 0.11 -0.04 3.23 3.41 1isyA1 TRP 274 HB3 0.19 0.04 0.11 -0.04 3.23 3.54 1isyA1 TRP 274 HD1 0.29 -0.05 0.09 -0.04 7.22 7.52 1isyA1 TRP 274 HE1 0.15 0.06 -0.04 -0.04 10.20 10.32 1isyA1 TRP 274 HE3 0.03 0.01 -0.03 -0.04 7.59 7.56 1isyA1 TRP 274 HZ2 -1.20 -0.01 -0.05 -0.04 7.44 6.14 1isyA1 TRP 274 HZ3 -0.10 -0.00 -0.04 -0.04 7.13 6.94 1isyA1 TRP 274 HH2 -0.43 -0.03 -0.05 -0.04 7.19 6.64 1isyA1 ARG 275 H 0.03 0.02 -0.59 -0.55 8.46 7.37 1isyA1 ARG 275 HA -0.27 0.23 0.77 -0.75 4.34 4.32 1isyA1 ARG 275 HB2 -0.34 0.01 0.01 -0.04 1.90 1.55 1isyA1 ARG 275 HB3 -0.31 -0.05 0.11 -0.04 1.80 1.50 1isyA1 ARG 275 HG2 -0.97 0.09 -0.10 -0.04 1.67 0.65 1isyA1 ARG 275 HG3 -2.55 -0.04 -0.33 -0.04 1.67 -1.29 1isyA1 ARG 275 HD2 -0.52 0.02 -0.09 -0.04 3.22 2.59 1isyA1 ARG 275 HD3 -0.44 -0.03 -0.06 -0.04 3.22 2.65 1isyA1 SER 276 H 0.01 0.46 -0.22 -0.55 8.46 8.16 1isyA1 SER 276 HA 0.05 0.10 0.42 -0.75 4.49 4.31 1isyA1 SER 276 HB2 0.03 -0.07 0.00 -0.04 3.95 3.87 1isyA1 SER 276 HB3 0.05 0.19 0.14 -0.04 3.93 4.26 1isyA1 GLY 277 H -0.03 0.12 -0.32 -0.55 8.43 7.65 1isyA1 GLY 277 HA2 0.00 0.07 0.34 -0.51 4.01 3.92 1isyA1 GLY 277 HA3 -0.02 0.04 0.24 -0.51 4.01 3.76 1isyA1 ASP 278 H -0.03 0.57 -0.42 -0.55 8.40 7.97 1isyA1 ASP 278 HA 0.00 0.18 0.80 -0.75 4.63 4.86 1isyA1 ASP 278 HB2 -0.03 0.14 0.03 -0.04 2.71 2.81 1isyA1 ASP 278 HB3 0.01 -0.18 0.15 -0.04 2.70 2.65 1isyA1 THR 279 H 0.03 0.64 -0.17 -0.55 8.28 8.23 1isyA1 THR 279 HA 0.07 -0.06 0.37 -0.75 4.39 4.01 1isyA1 THR 279 HB 0.04 -0.05 0.14 -0.04 4.32 4.41 1isyA1 THR 279 HG23 0.03 0.01 -0.00 -0.04 1.22 1.21 1isyA1 PRO 280 HA 0.18 0.32 0.83 -0.51 4.44 5.27 1isyA1 PRO 280 HB2 0.20 -0.17 -0.13 -0.04 2.28 2.13 1isyA1 PRO 280 HB3 0.11 -0.01 -0.40 -0.04 2.02 1.68 1isyA1 PRO 280 HG2 0.22 0.04 -0.22 -0.04 2.03 2.03 1isyA1 PRO 280 HG3 0.10 0.01 -0.15 -0.04 2.03 1.95 1isyA1 PRO 280 HD2 0.12 0.03 -0.00 -0.04 3.68 3.78 1isyA1 PRO 280 HD3 0.06 0.08 -0.29 -0.04 3.65 3.45 1isyA1 LEU 281 H 0.17 0.01 -0.27 -0.55 8.37 7.73 1isyA1 LEU 281 HA 0.33 0.26 0.81 -0.75 4.35 4.99 1isyA1 LEU 281 HB2 0.19 -0.09 -0.26 -0.04 1.64 1.45 1isyA1 LEU 281 HB3 0.25 0.05 -0.08 -0.04 1.64 1.82 1isyA1 LEU 281 HG 0.24 -0.14 -0.35 -0.04 1.64 1.35 1isyA1 LEU 281 HD13 0.18 0.06 -0.62 -0.04 0.93 0.51 1isyA1 LEU 281 HD23 0.31 0.09 -0.28 -0.04 0.89 0.97 1isyA1 LEU 282 H 0.21 0.27 0.09 -0.55 8.37 8.40 1isyA1 LEU 282 HA -0.16 0.13 0.77 -0.75 4.35 4.34 1isyA1 LEU 282 HB2 0.14 0.11 0.05 -0.04 1.64 1.91 1isyA1 LEU 282 HB3 -0.19 -0.08 0.13 -0.04 1.64 1.46 1isyA1 LEU 282 HG -0.06 -0.01 -0.08 -0.04 1.64 1.44 1isyA1 LEU 282 HD13 -0.03 0.03 -0.03 -0.04 0.93 0.86 1isyA1 LEU 282 HD23 -0.92 0.01 -0.30 -0.04 0.89 -0.36 1isyA1 PHE 283 H 0.26 0.14 0.02 -0.55 8.34 8.21 1isyA1 PHE 283 HA -0.02 0.30 1.01 -0.75 4.62 5.16 1isyA1 PHE 283 HB2 0.05 0.03 0.00 -0.04 3.15 3.20 1isyA1 PHE 283 HB3 -0.01 0.06 -0.11 -0.04 3.06 2.96 1isyA1 PHE 283 HD2 0.02 0.11 -0.22 -0.04 7.28 7.15 1isyA1 PHE 283 HE2 -0.10 0.03 -0.04 -0.04 7.38 7.23 1isyA1 PHE 283 HZ -0.17 0.02 -0.00 -0.04 7.32 7.13 1isyA1 ASN 284 H 0.08 0.77 0.15 -0.55 8.53 8.98 1isyA1 ASN 284 HA 0.05 0.09 0.57 -0.75 4.76 4.72 1isyA1 ASN 284 HB2 0.02 -0.01 0.06 -0.04 2.88 2.91 1isyA1 ASN 284 HB3 0.01 -0.12 0.11 -0.04 2.79 2.75 1isyA1 ASN 284 HD21 -0.08 0.01 -0.10 -0.04 7.03 6.82 1isyA1 ASN 284 HD22 -0.05 0.04 -0.14 -0.04 7.74 7.55 1isyA1 GLY 285 H 0.04 0.22 0.18 -0.55 8.43 8.33 1isyA1 GLY 285 HA2 0.06 -0.03 0.40 -0.51 4.01 3.93 1isyA1 GLY 285 HA3 0.04 0.11 0.36 -0.51 4.01 4.01 1isyA1 ASP 286 H 0.02 0.03 -0.22 -0.55 8.40 7.68 1isyA1 ASP 286 HA 0.02 0.17 0.51 -0.75 4.63 4.57 1isyA1 ASP 286 HB2 0.00 0.10 0.15 -0.04 2.71 2.92 1isyA1 ASP 286 HB3 0.01 -0.02 0.08 -0.04 2.70 2.72 1isyA1 GLY 287 H 0.06 0.43 -0.78 -0.55 8.43 7.59 1isyA1 GLY 287 HA2 0.06 0.01 0.22 -0.51 4.01 3.79 1isyA1 GLY 287 HA3 0.02 0.13 0.44 -0.51 4.01 4.09 1isyA1 SER 288 H 0.04 -0.12 -0.36 -0.55 8.46 7.47 1isyA1 SER 288 HA 0.01 0.18 0.55 -0.75 4.49 4.47 1isyA1 SER 288 HB2 -0.07 0.27 0.06 -0.04 3.95 4.18 1isyA1 SER 288 HB3 -0.03 0.08 0.00 -0.04 3.93 3.94 1isyA1 LYS 289 H -0.13 0.18 0.20 -0.55 8.42 8.12 1isyA1 LYS 289 HA -0.66 0.12 0.66 -0.75 4.32 3.68 1isyA1 LYS 289 HB2 -0.28 -0.00 0.13 -0.04 1.87 1.67 1isyA1 LYS 289 HB3 -0.58 0.00 0.08 -0.04 1.79 1.25 1isyA1 LYS 289 HG2 -1.06 0.02 0.06 -0.04 1.46 0.44 1isyA1 LYS 289 HG3 -0.25 0.01 0.12 -0.04 1.46 1.29 1isyA1 LYS 289 HD2 -0.29 -0.01 0.04 -0.04 1.69 1.38 1isyA1 LYS 289 HD3 -0.97 -0.02 0.01 -0.04 1.68 0.66 1isyA1 LYS 289 HE2 -0.48 -0.00 0.04 -0.04 2.99 2.50 1isyA1 LYS 289 HE3 -0.17 0.01 0.04 -0.04 2.99 2.82 1isyA1 LYS 290 H -0.30 0.48 0.34 -0.55 8.42 8.39 1isyA1 LYS 290 HA -0.10 0.17 0.69 -0.75 4.32 4.32 1isyA1 LYS 290 HB2 -0.11 -0.01 0.06 -0.04 1.87 1.77 1isyA1 LYS 290 HB3 -0.06 -0.02 0.13 -0.04 1.79 1.79 1isyA1 LYS 290 HG2 -0.06 -0.02 -0.14 -0.04 1.46 1.20 1isyA1 LYS 290 HG3 -0.10 0.03 -0.25 -0.04 1.46 1.11 1isyA1 LYS 290 HD2 0.02 -0.11 -0.61 -0.04 1.69 0.95 1isyA1 LYS 290 HD3 -0.02 0.03 -0.54 -0.04 1.68 1.11 1isyA1 LYS 290 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1isyA1 LYS 290 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.82 1isyA1 ALA 291 H -0.04 0.22 0.14 -0.55 8.40 8.17 1isyA1 ALA 291 HA 0.06 0.10 0.39 -0.75 4.34 4.13 1isyA1 ALA 291 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 1isyA1 ALA 292 H -0.03 0.16 -0.13 -0.55 8.40 7.85 1isyA1 ALA 292 HA -0.01 0.02 0.42 -0.75 4.34 4.02 1isyA1 ALA 292 HB3 -0.15 0.09 -0.04 -0.04 1.41 1.27 1isyA1 TYR 293 H -0.09 0.14 -0.28 -0.55 8.29 7.51 1isyA1 TYR 293 HA -0.32 0.03 0.41 -0.75 4.56 3.92 1isyA1 TYR 293 HB2 -0.56 0.12 0.26 -0.04 3.06 2.85 1isyA1 TYR 293 HB3 -0.31 0.18 0.19 -0.04 2.98 3.00 1isyA1 TYR 293 HD2 -0.42 -0.01 -0.12 -0.04 7.15 6.55 1isyA1 TYR 293 HE2 -0.07 0.03 -0.02 -0.04 6.85 6.74 1isyA1 THR 294 H 0.08 0.36 -0.14 -0.55 8.28 8.03 1isyA1 THR 294 HA -0.05 0.05 0.38 -0.75 4.39 4.02 1isyA1 THR 294 HB 0.05 0.08 0.07 -0.04 4.32 4.48 1isyA1 THR 294 HG23 0.02 -0.01 -0.26 -0.04 1.22 0.92 1isyA1 ALA 295 H -0.03 0.32 -0.28 -0.55 8.40 7.86 1isyA1 ALA 295 HA 0.00 0.06 0.44 -0.75 4.34 4.10 1isyA1 ALA 295 HB3 0.04 0.01 0.11 -0.04 1.41 1.54 1isyA1 VAL 296 H -0.18 0.60 -0.11 -0.55 8.24 8.01 1isyA1 VAL 296 HA -0.04 0.03 0.45 -0.75 4.13 3.82 1isyA1 VAL 296 HB -0.40 0.12 0.17 -0.04 2.12 1.97 1isyA1 VAL 296 HG13 -0.23 -0.01 -0.14 -0.04 0.97 0.56 1isyA1 VAL 296 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.81 1isyA1 LEU 297 H -0.39 0.56 -0.00 -0.55 8.37 7.99 1isyA1 LEU 297 HA -0.26 0.04 0.34 -0.75 4.35 3.71 1isyA1 LEU 297 HB2 -0.58 -0.03 0.02 -0.04 1.64 1.01 1isyA1 LEU 297 HB3 -0.20 0.02 0.09 -0.04 1.64 1.51 1isyA1 LEU 297 HG -0.09 0.05 -0.19 -0.04 1.64 1.37 1isyA1 LEU 297 HD13 -0.15 -0.01 -0.34 -0.04 0.93 0.39 1isyA1 LEU 297 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1isyA1 ASN 298 H -0.10 0.54 -0.21 -0.55 8.53 8.21 1isyA1 ASN 298 HA -0.04 0.07 0.43 -0.75 4.76 4.46 1isyA1 ASN 298 HB2 -0.03 0.05 0.15 -0.04 2.88 3.01 1isyA1 ASN 298 HB3 -0.02 -0.02 -0.02 -0.04 2.79 2.69 1isyA1 ASN 298 HD21 -0.02 0.31 0.10 -0.04 7.03 7.38 1isyA1 ASN 298 HD22 -0.01 -0.10 -0.02 -0.04 7.74 7.57 1isyA1 ALA 299 H -0.04 0.36 -0.26 -0.55 8.40 7.91 1isyA1 ALA 299 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 1isyA1 ALA 299 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1isyA1 LEU 300 H -0.04 0.51 -0.11 -0.55 8.37 8.18 1isyA1 LEU 300 HA 0.01 0.04 0.34 -0.75 4.35 3.98 1isyA1 LEU 300 HB2 -0.07 0.06 0.07 -0.04 1.64 1.66 1isyA1 LEU 300 HB3 -0.01 0.03 -0.25 -0.04 1.64 1.37 1isyA1 LEU 300 HG -0.01 0.07 0.01 -0.04 1.64 1.68 1isyA1 LEU 300 HD13 -0.11 -0.03 -0.04 -0.04 0.93 0.70 1isyA1 LEU 300 HD23 0.13 -0.01 -0.05 -0.04 0.89 0.91 1isyA1 ASN 301 H -0.04 0.32 -0.37 -0.55 8.53 7.91 1isyA1 ASN 301 HA -0.02 0.16 0.62 -0.75 4.76 4.77 1isyA1 ASN 301 HB2 -0.03 0.02 0.14 -0.04 2.88 2.97 1isyA1 ASN 301 HB3 -0.02 -0.06 0.17 -0.04 2.79 2.84 1isyA1 ASN 301 HD21 -0.04 0.29 0.10 -0.04 7.03 7.34 1isyA1 ASN 301 HD22 -0.04 -0.12 -0.05 -0.04 7.74 7.49 1isyA1 GLY 302 H -0.01 0.39 -0.57 -0.55 8.43 7.69 1isyA1 GLY 302 HA2 -0.01 -0.01 0.24 -0.51 4.01 3.73 1isyA1 GLY 302 HA3 -0.01 0.10 0.64 -0.51 4.01 4.24 1isyA1 GLY 303 H -0.01 0.59 0.12 -0.55 8.43 8.59 1isyA1 GLY 303 HA2 -0.01 -0.10 0.13 -0.51 4.01 3.52 1isyA1 GLY 303 HA3 -0.00 -0.03 0.44 -0.51 4.01 3.91 1isyA1 SER 304 H -0.00 0.18 0.20 -0.55 8.46 8.29 1isyA1 SER 304 HA -0.01 0.19 0.85 -0.75 4.49 4.77 1isyA1 SER 304 HB2 -0.00 0.22 0.06 -0.04 3.95 4.19 1isyA1 SER 304 HB3 -0.00 -0.08 0.12 -0.04 3.93 3.92 1isyA1 SER 305 H -0.00 0.14 0.14 -0.55 8.46 8.18 1isyA1 SER 305 HA -0.00 0.13 0.41 -0.75 4.49 4.27 1isyA1 SER 305 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.94 1isyA1 SER 305 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.99 1isyA1 THR 306 H -0.00 0.08 -0.48 -0.55 8.28 7.33 1isyA1 THR 306 HA 0.00 0.19 0.73 -0.75 4.39 4.55 1isyA1 THR 306 HB 0.00 0.05 0.02 -0.04 4.32 4.35 1isyA1 THR 306 HG23 0.00 -0.02 -0.22 -0.04 1.22 0.93 1isyA1 PRO 307 HA 0.01 0.07 0.41 -0.51 4.44 4.41 1isyA1 PRO 307 HB2 0.01 -0.01 0.07 -0.04 2.28 2.31 1isyA1 PRO 307 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1isyA1 PRO 307 HG2 0.00 -0.00 0.07 -0.04 2.03 2.07 1isyA1 PRO 307 HG3 0.00 0.05 0.07 -0.04 2.03 2.12 1isyA1 PRO 307 HD2 0.00 0.07 0.17 -0.04 3.68 3.88 1isyA1 PRO 307 HD3 0.00 0.18 0.19 -0.04 3.65 3.98 1isyA1 PRO 308 HA 0.01 0.10 0.43 -0.51 4.44 4.47 1isyA1 PRO 308 HB2 0.02 -0.03 -0.04 -0.04 2.28 2.19 1isyA1 PRO 308 HB3 0.02 0.00 0.09 -0.04 2.02 2.10 1isyA1 PRO 308 HG2 0.01 -0.00 0.05 -0.04 2.03 2.04 1isyA1 PRO 308 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 1isyA1 PRO 308 HD2 0.01 0.05 0.16 -0.04 3.68 3.85 1isyA1 PRO 308 HD3 0.01 0.18 0.17 -0.04 3.65 3.97 1isyA1 PRO 309 HA 0.03 0.10 0.50 -0.51 4.44 4.56 1isyA1 PRO 309 HB2 0.05 -0.11 -0.04 -0.04 2.28 2.14 1isyA1 PRO 309 HB3 0.03 0.09 0.04 -0.04 2.02 2.13 1isyA1 PRO 309 HG2 0.07 -0.04 0.15 -0.04 2.03 2.17 1isyA1 PRO 309 HG3 0.00 0.04 0.05 -0.04 2.03 2.09 1isyA1 PRO 309 HD2 0.02 0.08 0.19 -0.04 3.68 3.93 1isyA1 PRO 309 HD3 0.00 0.19 0.14 -0.04 3.65 3.94 1isyA1 SER 310 H 0.03 0.23 0.06 -0.55 8.46 8.23 1isyA1 SER 310 HA 0.03 0.11 0.64 -0.75 4.49 4.52 1isyA1 SER 310 HB2 0.02 0.05 0.07 -0.04 3.95 4.05 1isyA1 SER 310 HB3 0.02 0.04 0.17 -0.04 3.93 4.11 1isyA1 GLY 311 H 0.06 0.21 -0.59 -0.55 8.43 7.57 1isyA1 GLY 311 HA2 0.06 -0.13 0.37 -0.51 4.01 3.80 1isyA1 GLY 311 HA3 0.04 0.04 0.34 -0.51 4.01 3.92 1isyA1 GLY 312 H 0.06 0.02 0.11 -0.55 8.43 8.08 1isyA1 GLY 312 HA2 0.02 -0.05 0.15 -0.51 4.01 3.62 1isyA1 GLY 312 HA3 0.01 0.19 0.71 -0.51 4.01 4.41 1isyA1 GLY 313 H 0.04 0.26 0.16 -0.55 8.43 8.35 1isyA1 GLY 313 HA2 0.03 0.00 0.37 -0.51 4.01 3.89 1isyA1 GLY 313 HA3 0.04 0.14 0.49 -0.51 4.01 4.18 1isyA1 GLN 314 H 0.05 0.07 0.19 -0.55 8.47 8.24 1isyA1 GLN 314 HA 0.19 0.42 0.81 -0.75 4.36 5.02 1isyA1 GLN 314 HB2 0.07 -0.10 0.12 -0.04 2.15 2.20 1isyA1 GLN 314 HB3 0.10 -0.03 0.04 -0.04 2.02 2.10 1isyA1 GLN 314 HG2 0.06 0.17 0.05 -0.04 2.40 2.64 1isyA1 GLN 314 HG3 0.03 -0.09 -0.02 -0.04 2.39 2.27 1isyA1 GLN 314 HE21 0.05 -0.10 -0.15 -0.04 6.97 6.72 1isyA1 GLN 314 HE22 -0.01 0.20 0.05 -0.04 7.69 7.90 1isyA1 ILE 315 H 0.13 0.21 0.17 -0.55 8.25 8.21 1isyA1 ILE 315 HA 0.03 0.29 0.83 -0.75 4.18 4.58 1isyA1 ILE 315 HB -0.35 -0.07 0.19 -0.04 1.89 1.61 1isyA1 ILE 315 HG12 -0.12 0.09 -0.15 -0.04 1.49 1.27 1isyA1 ILE 315 HG13 -0.02 0.00 -0.41 -0.04 1.21 0.74 1isyA1 ILE 315 HG23 -0.34 0.00 -0.16 -0.04 0.93 0.39 1isyA1 ILE 315 HD13 -0.57 -0.02 -0.12 -0.04 0.88 0.12 1isyA1 LYS 316 H 0.12 0.63 0.11 -0.55 8.42 8.73 1isyA1 LYS 316 HA 0.19 0.16 0.76 -0.75 4.32 4.67 1isyA1 LYS 316 HB2 0.09 -0.12 -0.21 -0.04 1.87 1.59 1isyA1 LYS 316 HB3 0.08 0.05 -0.19 -0.04 1.79 1.68 1isyA1 LYS 316 HG2 0.03 0.13 -0.43 -0.04 1.46 1.14 1isyA1 LYS 316 HG3 0.06 -0.00 -0.48 -0.04 1.46 1.00 1isyA1 LYS 316 HD2 0.02 0.11 -0.13 -0.04 1.69 1.64 1isyA1 LYS 316 HD3 0.05 -0.10 -0.20 -0.04 1.68 1.39 1isyA1 LYS 316 HE2 0.03 -0.02 -0.26 -0.04 2.99 2.70 1isyA1 LYS 316 HE3 0.01 0.04 -0.16 -0.04 2.99 2.84 1isyA1 GLY 317 H 0.18 0.86 0.33 -0.55 8.43 9.24 1isyA1 GLY 317 HA2 -0.59 0.19 0.58 -0.51 4.01 3.68 1isyA1 GLY 317 HA3 -0.34 -0.05 0.36 -0.51 4.01 3.47 1isyA1 VAL 318 H -0.45 0.76 0.38 -0.55 8.24 8.38 1isyA1 VAL 318 HA -0.11 0.07 0.40 -0.75 4.13 3.74 1isyA1 VAL 318 HB -0.24 0.03 0.24 -0.04 2.12 2.11 1isyA1 VAL 318 HG13 -0.10 -0.01 -0.12 -0.04 0.97 0.71 1isyA1 VAL 318 HG23 -0.13 0.03 -0.26 -0.04 0.95 0.55 1isyA1 GLY 319 H -0.27 0.49 0.11 -0.55 8.43 8.22 1isyA1 GLY 319 HA2 -0.11 0.07 0.34 -0.51 4.01 3.80 1isyA1 GLY 319 HA3 -0.15 -0.06 0.15 -0.51 4.01 3.44 1isyA1 SER 320 H -0.16 -0.02 -0.37 -0.55 8.46 7.36 1isyA1 SER 320 HA -0.06 0.20 0.77 -0.75 4.49 4.64 1isyA1 SER 320 HB2 -0.04 0.21 0.11 -0.04 3.95 4.20 1isyA1 SER 320 HB3 -0.08 0.07 0.06 -0.04 3.93 3.95 1isyA1 GLY 321 H -0.07 0.52 -0.09 -0.55 8.43 8.23 1isyA1 GLY 321 HA2 -0.02 0.08 0.28 -0.51 4.01 3.84 1isyA1 GLY 321 HA3 -0.02 0.07 0.47 -0.51 4.01 4.02 1isyA1 ARG 322 H 0.00 -0.01 -0.28 -0.55 8.46 7.63 1isyA1 ARG 322 HA 0.04 0.13 0.82 -0.75 4.34 4.58 1isyA1 ARG 322 HB2 0.03 0.01 -0.15 -0.04 1.90 1.76 1isyA1 ARG 322 HB3 0.06 -0.11 -0.20 -0.04 1.80 1.51 1isyA1 ARG 322 HG2 -0.04 -0.07 -0.23 -0.04 1.67 1.29 1isyA1 ARG 322 HG3 -0.03 0.23 -0.33 -0.04 1.67 1.50 1isyA1 ARG 322 HD2 -0.04 0.38 -0.25 -0.04 3.22 3.27 1isyA1 ARG 322 HD3 -0.08 -0.19 -0.38 -0.04 3.22 2.54 1isyA1 CYS 323 H 0.14 0.53 0.16 -0.55 8.50 8.78 1isyA1 CYS 323 HA 0.18 0.25 0.94 -0.75 4.58 5.20 1isyA1 CYS 323 HB2 0.18 0.09 0.03 -0.04 2.97 3.22 1isyA1 CYS 323 HB3 0.17 0.08 0.02 -0.04 2.97 3.19 1isyA1 LEU 324 H 0.09 0.45 0.32 -0.55 8.37 8.69 1isyA1 LEU 324 HA 0.03 0.14 0.53 -0.75 4.35 4.30 1isyA1 LEU 324 HB2 -0.40 0.09 0.20 -0.04 1.64 1.48 1isyA1 LEU 324 HB3 -0.25 -0.05 0.14 -0.04 1.64 1.44 1isyA1 LEU 324 HG -0.48 -0.00 -0.13 -0.04 1.64 0.99 1isyA1 LEU 324 HD13 -0.53 0.02 -0.11 -0.04 0.93 0.27 1isyA1 LEU 324 HD23 -1.52 -0.02 -0.09 -0.04 0.89 -0.78 1isyA1 ASP 325 H 0.17 0.83 0.40 -0.55 8.40 9.24 1isyA1 ASP 325 HA 0.22 0.32 0.99 -0.75 4.63 5.40 1isyA1 ASP 325 HB2 0.23 0.03 -0.31 -0.04 2.71 2.62 1isyA1 ASP 325 HB3 0.21 -0.00 -0.23 -0.04 2.70 2.64 1isyA1 VAL 326 H 0.06 0.53 0.19 -0.55 8.24 8.47 1isyA1 VAL 326 HA 0.14 0.17 0.68 -0.75 4.13 4.36 1isyA1 VAL 326 HB 0.05 -0.12 0.16 -0.04 2.12 2.17 1isyA1 VAL 326 HG13 0.17 0.03 -0.13 -0.04 0.97 1.00 1isyA1 VAL 326 HG23 -0.07 0.03 -0.09 -0.04 0.95 0.77 1isyA1 PRO 327 HA -0.02 -0.05 0.35 -0.51 4.44 4.21 1isyA1 PRO 327 HB2 0.04 -0.02 0.08 -0.04 2.28 2.34 1isyA1 PRO 327 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 1isyA1 PRO 327 HG2 0.06 0.16 0.10 -0.04 2.03 2.32 1isyA1 PRO 327 HG3 0.06 0.00 0.06 -0.04 2.03 2.11 1isyA1 PRO 327 HD2 0.09 0.09 0.12 -0.04 3.68 3.93 1isyA1 PRO 327 HD3 0.10 0.30 0.41 -0.04 3.65 4.42 1isyA1 ASN 328 H -0.07 0.14 0.14 -0.55 8.53 8.19 1isyA1 ASN 328 HA -0.03 0.02 0.32 -0.75 4.76 4.30 1isyA1 ASN 328 HB2 -0.00 0.12 -0.12 -0.04 2.88 2.84 1isyA1 ASN 328 HB3 -0.01 0.01 0.16 -0.04 2.79 2.90 1isyA1 ASN 328 HD21 -0.00 0.02 -0.07 -0.04 7.03 6.94 1isyA1 ASN 328 HD22 0.00 0.04 -0.17 -0.04 7.74 7.57 1isyA1 ALA 329 H 0.03 0.42 -0.32 -0.55 8.40 7.98 1isyA1 ALA 329 HA 0.17 0.02 0.25 -0.75 4.34 4.03 1isyA1 ALA 329 HB3 0.03 0.01 -0.01 -0.04 1.41 1.40 1isyA1 SER 330 H 0.05 0.47 -0.39 -0.55 8.46 8.05 1isyA1 SER 330 HA -0.05 0.04 0.42 -0.75 4.49 4.15 1isyA1 SER 330 HB2 0.01 0.06 0.04 -0.04 3.95 4.02 1isyA1 SER 330 HB3 0.05 0.08 0.02 -0.04 3.93 4.03 1isyA1 THR 331 H -0.09 0.10 0.14 -0.55 8.28 7.89 1isyA1 THR 331 HA -0.07 0.22 0.77 -0.75 4.39 4.57 1isyA1 THR 331 HB -0.17 -0.03 0.11 -0.04 4.32 4.19 1isyA1 THR 331 HG23 -0.71 0.04 -0.12 -0.04 1.22 0.38 1isyA1 THR 332 H 0.00 0.03 -0.05 -0.55 8.28 7.71 1isyA1 THR 332 HA 0.00 0.05 0.50 -0.75 4.39 4.19 1isyA1 THR 332 HB 0.03 -0.01 0.05 -0.04 4.32 4.35 1isyA1 THR 332 HG23 0.03 0.07 -0.10 -0.04 1.22 1.18 1isyA1 ASP 333 H 0.02 0.09 0.20 -0.55 8.40 8.16 1isyA1 ASP 333 HA 0.13 0.16 0.43 -0.75 4.63 4.59 1isyA1 ASP 333 HB2 0.07 0.00 0.16 -0.04 2.71 2.90 1isyA1 ASP 333 HB3 0.25 0.01 0.13 -0.04 2.70 3.05 1isyA1 GLY 334 H 0.21 0.60 0.34 -0.55 8.43 9.03 1isyA1 GLY 334 HA2 0.14 -0.03 0.30 -0.51 4.01 3.91 1isyA1 GLY 334 HA3 0.11 0.14 0.74 -0.51 4.01 4.49 1isyA1 THR 335 H 0.11 0.36 -0.06 -0.55 8.28 8.14 1isyA1 THR 335 HA 0.08 0.03 0.49 -0.75 4.39 4.23 1isyA1 THR 335 HB 0.11 -0.07 0.07 -0.04 4.32 4.39 1isyA1 THR 335 HG23 0.08 0.03 -0.08 -0.04 1.22 1.21 1isyA1 GLN 336 H 0.07 0.11 0.26 -0.55 8.47 8.36 1isyA1 GLN 336 HA 0.08 0.12 0.72 -0.75 4.36 4.53 1isyA1 GLN 336 HB2 0.07 -0.03 0.15 -0.04 2.15 2.30 1isyA1 GLN 336 HB3 0.06 -0.07 0.20 -0.04 2.02 2.17 1isyA1 GLN 336 HG2 0.06 0.11 0.07 -0.04 2.40 2.60 1isyA1 GLN 336 HG3 0.06 0.30 0.33 -0.04 2.39 3.03 1isyA1 GLN 336 HE21 0.06 -0.08 0.03 -0.04 6.97 6.94 1isyA1 GLN 336 HE22 0.06 0.43 0.21 -0.04 7.69 8.34 1isyA1 VAL 337 H 0.06 0.43 0.39 -0.55 8.24 8.57 1isyA1 VAL 337 HA 0.11 0.15 0.70 -0.75 4.13 4.34 1isyA1 VAL 337 HB 0.08 0.03 -0.01 -0.04 2.12 2.18 1isyA1 VAL 337 HG13 0.17 -0.02 -0.15 -0.04 0.97 0.92 1isyA1 VAL 337 HG23 -0.11 0.02 -0.11 -0.04 0.95 0.71 1isyA1 GLN 338 H 0.11 0.64 0.38 -0.55 8.47 9.06 1isyA1 GLN 338 HA 0.09 0.21 0.92 -0.75 4.36 4.83 1isyA1 GLN 338 HB2 0.12 -0.08 0.00 -0.04 2.15 2.16 1isyA1 GLN 338 HB3 0.09 0.01 -0.19 -0.04 2.02 1.89 1isyA1 GLN 338 HG2 0.11 0.15 0.02 -0.04 2.40 2.64 1isyA1 GLN 338 HG3 0.17 -0.03 -0.47 -0.04 2.39 2.02 1isyA1 GLN 338 HE21 -0.10 -0.07 -0.06 -0.04 6.97 6.70 1isyA1 GLN 338 HE22 -0.00 -0.02 -0.26 -0.04 7.69 7.36 1isyA1 LEU 339 H 0.12 0.41 0.22 -0.55 8.37 8.57 1isyA1 LEU 339 HA 0.17 0.28 0.64 -0.75 4.35 4.69 1isyA1 LEU 339 HB2 0.09 -0.01 -0.01 -0.04 1.64 1.67 1isyA1 LEU 339 HB3 0.10 -0.04 -0.17 -0.04 1.64 1.48 1isyA1 LEU 339 HG 0.14 0.03 -0.20 -0.04 1.64 1.57 1isyA1 LEU 339 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.74 1isyA1 LEU 339 HD23 0.29 -0.00 -0.22 -0.04 0.89 0.92 1isyA1 TYR 340 H 0.19 0.47 0.17 -0.55 8.29 8.57 1isyA1 TYR 340 HA 0.05 -0.03 0.53 -0.75 4.56 4.35 1isyA1 TYR 340 HB2 0.08 0.04 -0.39 -0.04 3.06 2.75 1isyA1 TYR 340 HB3 0.12 0.06 -0.16 -0.04 2.98 2.96 1isyA1 TYR 340 HD2 0.03 0.14 -0.01 -0.04 7.15 7.26 1isyA1 TYR 340 HE2 -0.08 0.02 -0.02 -0.04 6.85 6.73 1isyA1 ASP 341 H -0.71 0.08 0.11 -0.55 8.40 7.34 1isyA1 ASP 341 HA -0.05 0.06 0.43 -0.75 4.63 4.32 1isyA1 ASP 341 HB2 -0.18 -0.03 0.05 -0.04 2.71 2.51 1isyA1 ASP 341 HB3 -0.06 0.11 0.04 -0.04 2.70 2.74 1isyA1 CYS 342 H 0.07 0.14 0.26 -0.55 8.50 8.43 1isyA1 CYS 342 HA 0.23 0.09 0.54 -0.75 4.58 4.68 1isyA1 CYS 342 HB2 0.08 0.02 0.11 -0.04 2.97 3.15 1isyA1 CYS 342 HB3 0.10 -0.02 0.02 -0.04 2.97 3.03 1isyA1 HIS 343 H 0.17 0.28 0.22 -0.55 8.41 8.54 1isyA1 HIS 343 HA 0.04 0.09 0.44 -0.75 4.63 4.45 1isyA1 HIS 343 HB2 0.05 -0.04 0.05 -0.04 3.26 3.27 1isyA1 HIS 343 HB3 0.08 0.16 -0.26 -0.04 3.20 3.14 1isyA1 HIS 343 HD2 0.04 0.04 -0.20 -0.04 6.97 6.81 1isyA1 HIS 343 HE1 0.05 -0.02 -0.15 -0.04 7.75 7.59 1isyA1 SER 344 H 0.07 0.18 0.08 -0.55 8.46 8.24 1isyA1 SER 344 HA -0.07 0.07 0.51 -0.75 4.49 4.24 1isyA1 SER 344 HB2 -0.02 0.02 0.04 -0.04 3.95 3.95 1isyA1 SER 344 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 1isyA1 ALA 345 H -0.21 0.39 0.23 -0.55 8.40 8.27 1isyA1 ALA 345 HA -0.11 0.11 0.60 -0.75 4.34 4.20 1isyA1 ALA 345 HB3 -0.35 0.04 -0.14 -0.04 1.41 0.92 1isyA1 THR 346 H -0.06 0.24 0.13 -0.55 8.28 8.04 1isyA1 THR 346 HA -0.13 0.09 0.41 -0.75 4.39 4.01 1isyA1 THR 346 HB -0.02 -0.01 0.14 -0.04 4.32 4.38 1isyA1 THR 346 HG23 -0.02 0.02 0.08 -0.04 1.22 1.26 1isyA1 ASN 347 H -0.07 0.08 -0.32 -0.55 8.53 7.67 1isyA1 ASN 347 HA -0.47 0.13 0.48 -0.75 4.76 4.15 1isyA1 ASN 347 HB2 -0.00 0.05 0.24 -0.04 2.88 3.12 1isyA1 ASN 347 HB3 0.13 0.00 0.10 -0.04 2.79 2.99 1isyA1 ASN 347 HD21 0.04 -0.01 -0.12 -0.04 7.03 6.90 1isyA1 ASN 347 HD22 0.02 0.32 -0.00 -0.04 7.74 8.04 1isyA1 GLN 348 H -0.23 0.32 -0.56 -0.55 8.47 7.45 1isyA1 GLN 348 HA 0.03 0.38 0.89 -0.75 4.36 4.90 1isyA1 GLN 348 HB2 -0.12 0.10 0.09 -0.04 2.15 2.18 1isyA1 GLN 348 HB3 0.06 -0.10 0.16 -0.04 2.02 2.09 1isyA1 GLN 348 HG2 0.13 0.14 -0.14 -0.04 2.40 2.48 1isyA1 GLN 348 HG3 -0.04 -0.13 -0.26 -0.04 2.39 1.92 1isyA1 GLN 348 HE21 0.50 0.49 -0.15 -0.04 6.97 7.77 1isyA1 GLN 348 HE22 0.39 -0.09 -0.20 -0.04 7.69 7.74 1isyA1 GLN 349 H -0.38 0.28 -0.05 -0.55 8.47 7.78 1isyA1 GLN 349 HA -0.07 0.13 0.64 -0.75 4.36 4.31 1isyA1 GLN 349 HB2 -0.21 -0.00 0.25 -0.04 2.15 2.15 1isyA1 GLN 349 HB3 -0.10 -0.03 -0.01 -0.04 2.02 1.83 1isyA1 GLN 349 HG2 -0.15 0.12 -0.07 -0.04 2.40 2.26 1isyA1 GLN 349 HG3 -0.09 -0.03 -0.10 -0.04 2.39 2.13 1isyA1 GLN 349 HE21 -0.01 -0.03 -0.10 -0.04 6.97 6.79 1isyA1 GLN 349 HE22 -0.03 0.00 -0.16 -0.04 7.69 7.46 1isyA1 TRP 350 H 0.18 0.85 0.31 -0.55 7.97 8.76 1isyA1 TRP 350 HA -0.10 0.38 0.95 -0.75 4.62 5.10 1isyA1 TRP 350 HB2 -0.11 0.05 0.02 -0.04 3.23 3.15 1isyA1 TRP 350 HB3 -0.11 -0.07 -0.15 -0.04 3.23 2.85 1isyA1 TRP 350 HD1 -0.11 0.12 -0.03 -0.04 7.22 7.16 1isyA1 TRP 350 HE1 -0.13 0.45 -0.09 -0.04 10.20 10.40 1isyA1 TRP 350 HE3 -0.14 -0.01 -0.46 -0.04 7.59 6.93 1isyA1 TRP 350 HZ2 -0.14 -0.00 -0.34 -0.04 7.44 6.92 1isyA1 TRP 350 HZ3 -0.12 -0.02 -0.17 -0.04 7.13 6.78 1isyA1 TRP 350 HH2 -0.13 -0.02 -0.23 -0.04 7.19 6.78 1isyA1 THR 351 H 0.11 0.67 0.30 -0.55 8.28 8.81 1isyA1 THR 351 HA 0.10 -0.07 1.01 -0.75 4.39 4.67 1isyA1 THR 351 HB 0.04 -0.02 0.11 -0.04 4.32 4.40 1isyA1 THR 351 HG23 0.04 -0.02 -0.20 -0.04 1.22 1.00 1isyA1 TYR 352 H 0.20 0.14 0.13 -0.55 8.29 8.21 1isyA1 TYR 352 HA 0.06 0.34 0.86 -0.75 4.56 5.06 1isyA1 TYR 352 HB2 0.02 0.02 0.04 -0.04 3.06 3.09 1isyA1 TYR 352 HB3 0.03 -0.02 0.16 -0.04 2.98 3.10 1isyA1 TYR 352 HD2 0.04 -0.00 -0.13 -0.04 7.15 7.01 1isyA1 TYR 352 HE2 0.08 0.04 -0.07 -0.04 6.85 6.86 1isyA1 THR 353 H -0.17 0.60 0.31 -0.55 8.28 8.47 1isyA1 THR 353 HA -0.08 0.21 0.70 -0.75 4.39 4.46 1isyA1 THR 353 HB -0.06 -0.05 0.17 -0.04 4.32 4.34 1isyA1 THR 353 HG23 -0.00 0.08 -0.02 -0.04 1.22 1.23 1isyA1 ASP 354 H -0.08 0.22 0.21 -0.55 8.40 8.20 1isyA1 ASP 354 HA -0.11 0.10 0.49 -0.75 4.63 4.35 1isyA1 ASP 354 HB2 -0.04 0.10 0.15 -0.04 2.71 2.88 1isyA1 ASP 354 HB3 -0.02 -0.18 0.17 -0.04 2.70 2.63 1isyA1 ALA 355 H -0.10 0.03 -0.19 -0.55 8.40 7.59 1isyA1 ALA 355 HA -0.05 0.24 0.55 -0.75 4.34 4.33 1isyA1 ALA 355 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 1isyA1 GLY 356 H -0.33 0.37 -0.43 -0.55 8.43 7.50 1isyA1 GLY 356 HA2 -0.40 0.14 0.35 -0.51 4.01 3.59 1isyA1 GLY 356 HA3 -0.06 0.09 0.83 -0.51 4.01 4.37 1isyA1 GLU 357 H -0.11 -0.12 0.00 -0.55 8.60 7.82 1isyA1 GLU 357 HA 0.24 0.44 0.83 -0.75 4.29 5.05 1isyA1 GLU 357 HB2 0.03 -0.10 0.04 -0.04 2.09 2.02 1isyA1 GLU 357 HB3 0.11 0.05 0.06 -0.04 1.99 2.16 1isyA1 GLU 357 HG2 -0.03 0.19 -0.10 -0.04 2.34 2.36 1isyA1 GLU 357 HG3 -0.04 -0.14 -0.11 -0.04 2.34 2.01 1isyA1 LEU 358 H 0.28 0.27 0.15 -0.55 8.37 8.52 1isyA1 LEU 358 HA 0.23 0.23 0.78 -0.75 4.35 4.83 1isyA1 LEU 358 HB2 -0.21 -0.02 0.15 -0.04 1.64 1.52 1isyA1 LEU 358 HB3 -0.04 0.03 -0.01 -0.04 1.64 1.58 1isyA1 LEU 358 HG 0.20 0.01 -0.31 -0.04 1.64 1.50 1isyA1 LEU 358 HD13 -0.73 0.01 -0.14 -0.04 0.93 0.02 1isyA1 LEU 358 HD23 0.05 0.02 -0.19 -0.04 0.89 0.73 1isyA1 ARG 359 H 0.15 0.64 0.19 -0.55 8.46 8.89 1isyA1 ARG 359 HA 0.13 0.35 0.99 -0.75 4.34 5.05 1isyA1 ARG 359 HB2 0.04 -0.03 0.09 -0.04 1.90 1.96 1isyA1 ARG 359 HB3 0.02 -0.02 -0.08 -0.04 1.80 1.68 1isyA1 ARG 359 HG2 0.08 0.03 -0.15 -0.04 1.67 1.59 1isyA1 ARG 359 HG3 0.07 -0.10 -0.11 -0.04 1.67 1.49 1isyA1 ARG 359 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.13 1isyA1 ARG 359 HD3 0.03 0.24 -0.06 -0.04 3.22 3.39 1isyA1 VAL 360 H -0.12 0.63 0.32 -0.55 8.24 8.52 1isyA1 VAL 360 HA -0.55 0.32 0.87 -0.75 4.13 4.01 1isyA1 VAL 360 HB -1.88 0.05 -0.21 -0.04 2.12 0.03 1isyA1 VAL 360 HG13 -0.56 0.00 -0.17 -0.04 0.97 0.20 1isyA1 VAL 360 HG23 -1.49 0.05 -0.03 -0.04 0.95 -0.55 1isyA1 TYR 361 H -0.36 0.32 0.17 -0.55 8.29 7.86 1isyA1 TYR 361 HA -0.12 0.06 0.34 -0.75 4.56 4.08 1isyA1 TYR 361 HB2 -0.09 0.07 0.16 -0.04 3.06 3.16 1isyA1 TYR 361 HB3 -0.08 0.01 0.17 -0.04 2.98 3.04 1isyA1 TYR 361 HD2 -0.11 -0.03 -0.10 -0.04 7.15 6.86 1isyA1 TYR 361 HE2 -0.10 -0.01 -0.10 -0.04 6.85 6.59 1isyA1 GLY 362 H -0.06 0.04 -0.74 -0.55 8.43 7.12 1isyA1 GLY 362 HA2 -0.00 0.00 0.26 -0.51 4.01 3.76 1isyA1 GLY 362 HA3 0.02 0.19 0.57 -0.51 4.01 4.28 1isyA1 ASP 363 H 0.06 0.25 -0.45 -0.55 8.40 7.71 1isyA1 ASP 363 HA 0.04 0.18 0.84 -0.75 4.63 4.93 1isyA1 ASP 363 HB2 0.03 0.02 -0.16 -0.04 2.71 2.56 1isyA1 ASP 363 HB3 0.03 0.02 0.06 -0.04 2.70 2.77 1isyA1 LYS 364 H 0.05 0.36 0.12 -0.55 8.42 8.40 1isyA1 LYS 364 HA 0.10 0.12 0.82 -0.75 4.32 4.60 1isyA1 LYS 364 HB2 0.12 0.19 0.09 -0.04 1.87 2.23 1isyA1 LYS 364 HB3 0.14 -0.02 -0.08 -0.04 1.79 1.78 1isyA1 LYS 364 HG2 0.16 -0.06 -0.17 -0.04 1.46 1.35 1isyA1 LYS 364 HG3 0.27 0.05 -0.10 -0.04 1.46 1.64 1isyA1 LYS 364 HD2 0.09 -0.07 -0.25 -0.04 1.69 1.41 1isyA1 LYS 364 HD3 0.06 0.05 -0.04 -0.04 1.68 1.70 1isyA1 LYS 364 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.87 1isyA1 LYS 364 HE3 0.01 0.36 0.02 -0.04 2.99 3.34 1isyA1 CYS 365 H 0.18 0.58 0.20 -0.55 8.50 8.91 1isyA1 CYS 365 HA 0.21 0.25 1.04 -0.75 4.58 5.32 1isyA1 CYS 365 HB2 0.21 0.10 -0.02 -0.04 2.97 3.21 1isyA1 CYS 365 HB3 0.21 0.15 -0.05 -0.04 2.97 3.23 1isyA1 LEU 366 H 0.28 0.47 0.28 -0.55 8.37 8.86 1isyA1 LEU 366 HA 0.17 0.15 0.51 -0.75 4.35 4.42 1isyA1 LEU 366 HB2 -0.26 0.06 0.15 -0.04 1.64 1.55 1isyA1 LEU 366 HB3 -0.26 -0.09 0.11 -0.04 1.64 1.36 1isyA1 LEU 366 HG -0.54 0.01 -0.17 -0.04 1.64 0.90 1isyA1 LEU 366 HD13 -0.58 0.03 -0.11 -0.04 0.93 0.23 1isyA1 LEU 366 HD23 -1.52 -0.01 -0.12 -0.04 0.89 -0.80 1isyA1 ASP 367 H 0.22 1.12 0.49 -0.55 8.40 9.68 1isyA1 ASP 367 HA 0.33 0.21 0.98 -0.75 4.63 5.40 1isyA1 ASP 367 HB2 0.31 0.06 -0.21 -0.04 2.71 2.84 1isyA1 ASP 367 HB3 0.24 -0.08 -0.26 -0.04 2.70 2.56 1isyA1 ALA 368 H 0.16 0.58 0.27 -0.55 8.40 8.86 1isyA1 ALA 368 HA 0.18 0.27 0.90 -0.75 4.34 4.94 1isyA1 ALA 368 HB3 0.10 -0.01 0.10 -0.04 1.41 1.56 1isyA1 ALA 369 H 0.08 0.60 0.14 -0.55 8.40 8.68 1isyA1 ALA 369 HA 0.01 0.08 0.66 -0.75 4.34 4.33 1isyA1 ALA 369 HB3 0.03 -0.01 0.15 -0.04 1.41 1.54 1isyA1 GLY 370 H 0.01 0.40 -0.19 -0.55 8.43 8.10 1isyA1 GLY 370 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 1isyA1 GLY 370 HA3 0.01 0.18 0.81 -0.51 4.01 4.50 1isyA1 THR 371 H -0.01 0.10 0.14 -0.55 8.28 7.97 1isyA1 THR 371 HA -0.02 0.21 0.96 -0.75 4.39 4.79 1isyA1 THR 371 HB -0.04 0.09 0.11 -0.04 4.32 4.44 1isyA1 THR 371 HG23 -0.03 -0.02 -0.23 -0.04 1.22 0.90 1isyA1 GLY 372 H -0.01 0.01 0.04 -0.55 8.43 7.92 1isyA1 GLY 372 HA2 -0.04 0.20 0.73 -0.51 4.01 4.38 1isyA1 GLY 372 HA3 -0.03 0.06 0.31 -0.51 4.01 3.84 1isyA1 ASN 373 H -0.11 0.10 0.13 -0.55 8.53 8.11 1isyA1 ASN 373 HA -0.15 0.07 0.34 -0.75 4.76 4.27 1isyA1 ASN 373 HB2 -0.18 0.00 0.13 -0.04 2.88 2.80 1isyA1 ASN 373 HB3 -0.38 0.06 0.06 -0.04 2.79 2.49 1isyA1 ASN 373 HD21 -0.37 0.03 0.07 -0.04 7.03 6.72 1isyA1 ASN 373 HD22 -0.28 0.04 0.07 -0.04 7.74 7.53 1isyA1 GLY 374 H 0.16 0.72 0.39 -0.55 8.43 9.15 1isyA1 GLY 374 HA2 0.15 -0.02 0.36 -0.51 4.01 3.98 1isyA1 GLY 374 HA3 0.10 0.08 0.56 -0.51 4.01 4.24 1isyA1 THR 375 H 0.05 0.42 -0.23 -0.55 8.28 7.98 1isyA1 THR 375 HA 0.05 0.02 0.32 -0.75 4.39 4.03 1isyA1 THR 375 HB 0.06 -0.07 -0.11 -0.04 4.32 4.17 1isyA1 THR 375 HG23 0.06 0.12 -0.46 -0.04 1.22 0.89 1isyA1 LYS 376 H 0.06 0.11 0.20 -0.55 8.42 8.23 1isyA1 LYS 376 HA 0.07 0.16 0.66 -0.75 4.32 4.45 1isyA1 LYS 376 HB2 0.06 0.04 0.17 -0.04 1.87 2.09 1isyA1 LYS 376 HB3 0.06 -0.07 0.21 -0.04 1.79 1.95 1isyA1 LYS 376 HG2 0.07 -0.01 -0.42 -0.04 1.46 1.06 1isyA1 LYS 376 HG3 0.06 0.05 0.04 -0.04 1.46 1.57 1isyA1 LYS 376 HD2 0.05 -0.01 0.05 -0.04 1.69 1.74 1isyA1 LYS 376 HD3 0.06 -0.07 -0.00 -0.04 1.68 1.62 1isyA1 LYS 376 HE2 0.08 -0.04 -0.18 -0.04 2.99 2.80 1isyA1 LYS 376 HE3 0.06 -0.07 0.05 -0.04 2.99 2.99 1isyA1 VAL 377 H 0.06 0.51 0.36 -0.55 8.24 8.62 1isyA1 VAL 377 HA 0.12 0.22 0.89 -0.75 4.13 4.62 1isyA1 VAL 377 HB -0.01 0.06 -0.06 -0.04 2.12 2.07 1isyA1 VAL 377 HG13 -0.16 -0.02 -0.20 -0.04 0.97 0.56 1isyA1 VAL 377 HG23 0.11 -0.01 -0.34 -0.04 0.95 0.67 1isyA1 GLN 378 H 0.13 0.76 0.34 -0.55 8.47 9.16 1isyA1 GLN 378 HA 0.11 0.09 0.92 -0.75 4.36 4.72 1isyA1 GLN 378 HB2 0.14 -0.06 -0.21 -0.04 2.15 1.98 1isyA1 GLN 378 HB3 0.10 0.01 -0.49 -0.04 2.02 1.60 1isyA1 GLN 378 HG2 0.12 0.10 -0.15 -0.04 2.40 2.43 1isyA1 GLN 378 HG3 0.17 -0.06 -0.34 -0.04 2.39 2.12 1isyA1 GLN 378 HE21 0.04 -0.02 -0.10 -0.04 6.97 6.86 1isyA1 GLN 378 HE22 0.08 -0.04 -0.25 -0.04 7.69 7.45 1isyA1 ILE 379 H 0.17 0.44 0.20 -0.55 8.25 8.51 1isyA1 ILE 379 HA 0.24 0.36 0.93 -0.75 4.18 4.96 1isyA1 ILE 379 HB 0.18 -0.07 -0.11 -0.04 1.89 1.85 1isyA1 ILE 379 HG12 0.16 0.14 0.06 -0.04 1.49 1.81 1isyA1 ILE 379 HG13 0.16 -0.13 -0.09 -0.04 1.21 1.11 1isyA1 ILE 379 HG23 0.23 0.01 -0.23 -0.04 0.93 0.90 1isyA1 ILE 379 HD13 0.20 -0.00 -0.28 -0.04 0.88 0.76 1isyA1 TYR 380 H 0.28 0.55 0.28 -0.55 8.29 8.85 1isyA1 TYR 380 HA 0.12 0.02 0.68 -0.75 4.56 4.63 1isyA1 TYR 380 HB2 0.16 0.02 -0.25 -0.04 3.06 2.95 1isyA1 TYR 380 HB3 0.22 0.03 -0.09 -0.04 2.98 3.10 1isyA1 TYR 380 HD2 0.25 0.05 -0.04 -0.04 7.15 7.37 1isyA1 TYR 380 HE2 -0.04 0.00 -0.02 -0.04 6.85 6.75 1isyA1 SER 381 H -0.66 0.10 0.15 -0.55 8.46 7.50 1isyA1 SER 381 HA -0.02 0.13 0.51 -0.75 4.49 4.36 1isyA1 SER 381 HB2 -0.34 -0.04 0.06 -0.04 3.95 3.58 1isyA1 SER 381 HB3 -0.07 0.11 0.06 -0.04 3.93 3.98 1isyA1 CYS 382 H 0.10 0.34 0.22 -0.55 8.50 8.61 1isyA1 CYS 382 HA 0.19 0.01 0.50 -0.75 4.58 4.53 1isyA1 CYS 382 HB2 0.09 0.06 0.09 -0.04 2.97 3.17 1isyA1 CYS 382 HB3 0.08 -0.05 -0.07 -0.04 2.97 2.89 1isyA1 TRP 383 H 0.03 -0.12 0.25 -0.55 7.97 7.58 1isyA1 TRP 383 HA 0.05 0.23 0.73 -0.75 4.62 4.88 1isyA1 TRP 383 HB2 0.06 0.01 0.09 -0.04 3.23 3.34 1isyA1 TRP 383 HB3 0.08 0.11 -0.18 -0.04 3.23 3.21 1isyA1 TRP 383 HD1 0.29 0.38 -0.02 -0.04 7.22 7.83 1isyA1 TRP 383 HE1 0.09 0.05 -0.05 -0.04 10.20 10.24 1isyA1 TRP 383 HE3 0.04 0.07 -0.14 -0.04 7.59 7.52 1isyA1 TRP 383 HZ2 -0.02 0.03 -0.01 -0.04 7.44 7.40 1isyA1 TRP 383 HZ3 0.02 0.04 -0.07 -0.04 7.13 7.07 1isyA1 TRP 383 HH2 -0.00 0.00 0.00 -0.04 7.19 7.15 1isyA1 GLY 384 H -0.40 -0.06 0.18 -0.55 8.43 7.60 1isyA1 GLY 384 HA2 -0.26 0.04 0.27 -0.51 4.01 3.55 1isyA1 GLY 384 HA3 -0.19 0.24 0.74 -0.51 4.01 4.28 1isyA1 GLY 385 H -2.20 0.01 -0.03 -0.55 8.43 5.66 1isyA1 GLY 385 HA2 -0.89 0.14 0.45 -0.51 4.01 3.19 1isyA1 GLY 385 HA3 -1.54 0.04 0.31 -0.51 4.01 2.30 1isyA1 ASP 386 H -0.25 0.19 0.19 -0.55 8.40 7.99 1isyA1 ASP 386 HA -0.27 0.19 0.49 -0.75 4.63 4.29 1isyA1 ASP 386 HB2 -0.14 0.02 0.13 -0.04 2.71 2.68 1isyA1 ASP 386 HB3 -0.18 -0.03 0.09 -0.04 2.70 2.54 1isyA1 ASN 387 H -0.22 0.08 -0.29 -0.55 8.53 7.56 1isyA1 ASN 387 HA -0.31 0.07 0.63 -0.75 4.76 4.40 1isyA1 ASN 387 HB2 -0.05 0.24 0.29 -0.04 2.88 3.32 1isyA1 ASN 387 HB3 -0.06 -0.03 0.11 -0.04 2.79 2.76 1isyA1 ASN 387 HD21 0.22 -0.04 -0.08 -0.04 7.03 7.09 1isyA1 ASN 387 HD22 0.06 0.36 0.05 -0.04 7.74 8.17 1isyA1 GLN 388 H -0.34 0.33 -0.64 -0.55 8.47 7.27 1isyA1 GLN 388 HA 0.10 0.39 0.91 -0.75 4.36 5.01 1isyA1 GLN 388 HB2 -0.31 0.07 0.01 -0.04 2.15 1.87 1isyA1 GLN 388 HB3 0.01 -0.05 0.14 -0.04 2.02 2.08 1isyA1 GLN 388 HG2 0.13 0.16 -0.12 -0.04 2.40 2.52 1isyA1 GLN 388 HG3 -0.18 -0.14 -0.17 -0.04 2.39 1.85 1isyA1 GLN 388 HE21 0.56 0.53 -0.16 -0.04 6.97 7.87 1isyA1 GLN 388 HE22 0.47 -0.00 -0.16 -0.04 7.69 7.96 1isyA1 LYS 389 H -0.56 0.22 -0.14 -0.55 8.42 7.39 1isyA1 LYS 389 HA -0.11 0.31 0.83 -0.75 4.32 4.59 1isyA1 LYS 389 HB2 -0.28 -0.11 0.20 -0.04 1.87 1.65 1isyA1 LYS 389 HB3 -0.16 0.01 0.11 -0.04 1.79 1.70 1isyA1 LYS 389 HG2 -0.12 0.06 -0.16 -0.04 1.46 1.20 1isyA1 LYS 389 HG3 -0.22 -0.03 -0.42 -0.04 1.46 0.75 1isyA1 LYS 389 HD2 -0.19 -0.12 -0.13 -0.04 1.69 1.21 1isyA1 LYS 389 HD3 -0.12 -0.02 0.06 -0.04 1.68 1.56 1isyA1 LYS 389 HE2 -0.11 0.06 0.02 -0.04 2.99 2.93 1isyA1 LYS 389 HE3 -0.18 -0.09 -0.10 -0.04 2.99 2.57 1isyA1 TRP 390 H 0.22 0.83 0.39 -0.55 7.97 8.87 1isyA1 TRP 390 HA -0.01 0.20 1.02 -0.75 4.62 5.09 1isyA1 TRP 390 HB2 0.07 0.00 -0.13 -0.04 3.23 3.14 1isyA1 TRP 390 HB3 -0.06 -0.01 -0.14 -0.04 3.23 2.98 1isyA1 TRP 390 HD1 0.02 0.10 -0.08 -0.04 7.22 7.22 1isyA1 TRP 390 HE1 -0.03 0.29 -0.18 -0.04 10.20 10.25 1isyA1 TRP 390 HE3 -0.08 -0.00 -0.53 -0.04 7.59 6.94 1isyA1 TRP 390 HZ2 -0.04 0.04 -0.41 -0.04 7.44 6.98 1isyA1 TRP 390 HZ3 -0.06 0.02 -0.17 -0.04 7.13 6.88 1isyA1 TRP 390 HH2 -0.05 -0.01 -0.22 -0.04 7.19 6.87 1isyA1 ARG 391 H 0.19 0.57 0.26 -0.55 8.46 8.93 1isyA1 ARG 391 HA 0.14 0.13 0.93 -0.75 4.34 4.79 1isyA1 ARG 391 HB2 0.05 -0.03 0.09 -0.04 1.90 1.97 1isyA1 ARG 391 HB3 0.05 0.01 -0.05 -0.04 1.80 1.77 1isyA1 ARG 391 HG2 0.04 -0.03 -0.33 -0.04 1.67 1.31 1isyA1 ARG 391 HG3 -0.01 0.01 -0.30 -0.04 1.67 1.34 1isyA1 ARG 391 HD2 0.03 -0.06 -0.12 -0.04 3.22 3.03 1isyA1 ARG 391 HD3 -0.05 0.09 -0.53 -0.04 3.22 2.69 1isyA1 LEU 392 H -0.04 0.18 0.05 -0.55 8.37 8.01 1isyA1 LEU 392 HA -0.08 0.18 0.80 -0.75 4.35 4.49 1isyA1 LEU 392 HB2 -0.19 -0.01 0.15 -0.04 1.64 1.55 1isyA1 LEU 392 HB3 -0.19 0.11 -0.01 -0.04 1.64 1.51 1isyA1 LEU 392 HG -0.93 -0.05 -0.05 -0.04 1.64 0.57 1isyA1 LEU 392 HD13 -0.81 0.00 -0.04 -0.04 0.93 0.04 1isyA1 LEU 392 HD23 -0.44 0.00 -0.24 -0.04 0.89 0.17 1isyA1 ASN 393 H 0.01 0.47 0.19 -0.55 8.53 8.65 1isyA1 ASN 393 HA 0.01 0.09 0.50 -0.75 4.76 4.60 1isyA1 ASN 393 HB2 0.03 0.06 0.11 -0.04 2.88 3.05 1isyA1 ASN 393 HB3 0.02 -0.13 0.07 -0.04 2.79 2.71 1isyA1 ASN 393 HD21 0.04 0.01 -0.06 -0.04 7.03 6.98 1isyA1 ASN 393 HD22 0.03 0.04 0.00 -0.04 7.74 7.77 1isyA1 SER 394 H -0.00 0.18 0.18 -0.55 8.46 8.27 1isyA1 SER 394 HA -0.01 0.14 0.43 -0.75 4.49 4.30 1isyA1 SER 394 HB2 -0.01 0.10 0.12 -0.04 3.95 4.13 1isyA1 SER 394 HB3 -0.01 0.06 0.14 -0.04 3.93 4.07 1isyA1 ASP 395 H 0.01 -0.02 -0.27 -0.55 8.40 7.57 1isyA1 ASP 395 HA -0.00 0.20 0.53 -0.75 4.63 4.61 1isyA1 ASP 395 HB2 -0.00 0.05 0.13 -0.04 2.71 2.84 1isyA1 ASP 395 HB3 0.00 0.03 0.06 -0.04 2.70 2.75 1isyA1 GLY 396 H 0.02 0.42 -0.56 -0.55 8.43 7.76 1isyA1 GLY 396 HA2 0.05 0.16 0.34 -0.51 4.01 4.05 1isyA1 GLY 396 HA3 0.01 0.14 0.77 -0.51 4.01 4.42 1isyA1 SER 397 H 0.05 -0.05 -0.21 -0.55 8.46 7.70 1isyA1 SER 397 HA 0.23 0.42 0.82 -0.75 4.49 5.21 1isyA1 SER 397 HB2 0.12 -0.03 0.10 -0.04 3.95 4.10 1isyA1 SER 397 HB3 0.06 0.02 0.04 -0.04 3.93 4.01 1isyA1 ILE 398 H 0.22 0.25 0.21 -0.55 8.25 8.39 1isyA1 ILE 398 HA 0.04 0.30 0.97 -0.75 4.18 4.74 1isyA1 ILE 398 HB -0.23 -0.06 0.13 -0.04 1.89 1.68 1isyA1 ILE 398 HG12 -0.14 0.04 -0.14 -0.04 1.49 1.21 1isyA1 ILE 398 HG13 0.04 0.07 -0.42 -0.04 1.21 0.85 1isyA1 ILE 398 HG23 -0.17 -0.01 -0.21 -0.04 0.93 0.50 1isyA1 ILE 398 HD13 -0.65 -0.01 -0.14 -0.04 0.88 0.04 1isyA1 VAL 399 H 0.12 0.53 0.24 -0.55 8.24 8.58 1isyA1 VAL 399 HA 0.18 0.26 0.96 -0.75 4.13 4.78 1isyA1 VAL 399 HB 0.05 -0.05 -0.00 -0.04 2.12 2.07 1isyA1 VAL 399 HG13 0.01 0.05 -0.40 -0.04 0.97 0.60 1isyA1 VAL 399 HG23 0.06 -0.00 -0.20 -0.04 0.95 0.77 1isyA1 GLY 400 H 0.12 0.84 0.27 -0.55 8.43 9.11 1isyA1 GLY 400 HA2 -0.78 0.18 0.60 -0.51 4.01 3.50 1isyA1 GLY 400 HA3 -0.43 -0.04 0.37 -0.51 4.01 3.40 1isyA1 VAL 401 H -0.50 0.75 0.38 -0.55 8.24 8.31 1isyA1 VAL 401 HA -0.15 0.12 0.35 -0.75 4.13 3.70 1isyA1 VAL 401 HB -0.29 0.08 0.27 -0.04 2.12 2.15 1isyA1 VAL 401 HG13 -0.14 0.04 -0.14 -0.04 0.97 0.69 1isyA1 VAL 401 HG23 -0.14 0.01 -0.18 -0.04 0.95 0.60 1isyA1 GLN 402 H -0.29 0.36 0.00 -0.55 8.47 7.99 1isyA1 GLN 402 HA -0.11 0.04 0.36 -0.75 4.36 3.89 1isyA1 GLN 402 HB2 -0.17 -0.21 -0.23 -0.04 2.15 1.50 1isyA1 GLN 402 HB3 -0.18 0.03 -0.10 -0.04 2.02 1.73 1isyA1 GLN 402 HG2 -0.07 0.10 -0.25 -0.04 2.40 2.13 1isyA1 GLN 402 HG3 -0.07 -0.03 -0.01 -0.04 2.39 2.25 1isyA1 GLN 402 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 1isyA1 GLN 402 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.61 1isyA1 SER 403 H -0.18 0.01 -0.23 -0.55 8.46 7.52 1isyA1 SER 403 HA -0.06 0.16 0.63 -0.75 4.49 4.46 1isyA1 SER 403 HB2 -0.04 0.18 0.07 -0.04 3.95 4.11 1isyA1 SER 403 HB3 -0.07 0.02 0.11 -0.04 3.93 3.94 1isyA1 GLY 404 H -0.10 0.63 -0.12 -0.55 8.43 8.30 1isyA1 GLY 404 HA2 -0.05 0.05 0.29 -0.51 4.01 3.79 1isyA1 GLY 404 HA3 -0.04 0.08 0.48 -0.51 4.01 4.02 1isyA1 LEU 405 H -0.02 -0.06 -0.38 -0.55 8.37 7.35 1isyA1 LEU 405 HA 0.03 0.15 0.76 -0.75 4.35 4.53 1isyA1 LEU 405 HB2 0.01 -0.02 -0.15 -0.04 1.64 1.44 1isyA1 LEU 405 HB3 0.06 -0.03 -0.21 -0.04 1.64 1.42 1isyA1 LEU 405 HG -0.05 -0.17 -0.48 -0.04 1.64 0.90 1isyA1 LEU 405 HD13 -0.04 0.10 -0.23 -0.04 0.93 0.72 1isyA1 LEU 405 HD23 -0.05 0.05 -0.36 -0.04 0.89 0.49 1isyA1 CYS 406 H 0.10 0.46 0.20 -0.55 8.50 8.71 1isyA1 CYS 406 HA 0.17 0.22 0.85 -0.75 4.58 5.07 1isyA1 CYS 406 HB2 0.13 0.09 0.09 -0.04 2.97 3.24 1isyA1 CYS 406 HB3 0.16 0.21 0.05 -0.04 2.97 3.36 1isyA1 LEU 407 H 0.18 0.43 0.36 -0.55 8.37 8.79 1isyA1 LEU 407 HA 0.09 0.10 0.52 -0.75 4.35 4.30 1isyA1 LEU 407 HB2 0.06 -0.04 0.16 -0.04 1.64 1.79 1isyA1 LEU 407 HB3 -0.09 0.00 -0.07 -0.04 1.64 1.44 1isyA1 LEU 407 HG -0.32 0.03 -0.02 -0.04 1.64 1.29 1isyA1 LEU 407 HD13 -1.06 -0.01 -0.10 -0.04 0.93 -0.28 1isyA1 LEU 407 HD23 -0.47 0.00 -0.12 -0.04 0.89 0.26 1isyA1 ASP 408 H 0.16 0.47 0.32 -0.55 8.40 8.80 1isyA1 ASP 408 HA 0.17 0.27 0.87 -0.75 4.63 5.19 1isyA1 ASP 408 HB2 0.16 0.06 -0.39 -0.04 2.71 2.50 1isyA1 ASP 408 HB3 0.16 -0.02 -0.22 -0.04 2.70 2.58 1isyA1 ALA 409 H 0.05 0.56 0.20 -0.55 8.40 8.67 1isyA1 ALA 409 HA 0.11 0.18 0.61 -0.75 4.34 4.48 1isyA1 ALA 409 HB3 0.01 -0.00 0.07 -0.04 1.41 1.44 1isyA1 VAL 410 H 0.05 0.64 0.31 -0.55 8.24 8.69 1isyA1 VAL 410 HA -0.00 -0.04 0.30 -0.75 4.13 3.62 1isyA1 VAL 410 HB 0.03 -0.06 0.17 -0.04 2.12 2.21 1isyA1 VAL 410 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.82 1isyA1 VAL 410 HG23 0.05 0.06 -0.07 -0.04 0.95 0.95 1isyA1 GLY 411 H -0.06 0.13 0.15 -0.55 8.43 8.10 1isyA1 GLY 411 HA2 -0.07 0.02 0.33 -0.51 4.01 3.79 1isyA1 GLY 411 HA3 -0.03 0.06 0.38 -0.51 4.01 3.91 1isyA1 GLY 412 H -0.06 0.49 -0.27 -0.55 8.43 8.05 1isyA1 GLY 412 HA2 -0.07 -0.04 0.27 -0.51 4.01 3.65 1isyA1 GLY 412 HA3 -0.07 0.00 0.43 -0.51 4.01 3.86 1isyA1 GLY 413 H -0.03 0.48 -0.47 -0.55 8.43 7.87 1isyA1 GLY 413 HA2 -0.02 -0.00 0.32 -0.51 4.01 3.79 1isyA1 GLY 413 HA3 -0.01 0.02 0.22 -0.51 4.01 3.74 1isyA1 THR 414 H -0.02 -0.04 0.19 -0.55 8.28 7.86 1isyA1 THR 414 HA -0.03 0.17 0.88 -0.75 4.39 4.65 1isyA1 THR 414 HB -0.04 0.05 0.10 -0.04 4.32 4.39 1isyA1 THR 414 HG23 -0.06 0.04 -0.25 -0.04 1.22 0.91 1isyA1 ALA 415 H -0.01 -0.10 0.11 -0.55 8.40 7.85 1isyA1 ALA 415 HA -0.04 0.13 0.52 -0.75 4.34 4.19 1isyA1 ALA 415 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 1isyA1 ASN 416 H -0.07 0.08 0.14 -0.55 8.53 8.13 1isyA1 ASN 416 HA -0.03 0.13 0.35 -0.75 4.76 4.45 1isyA1 ASN 416 HB2 -0.08 -0.01 0.13 -0.04 2.88 2.88 1isyA1 ASN 416 HB3 0.02 0.04 0.06 -0.04 2.79 2.88 1isyA1 ASN 416 HD21 -0.46 0.01 0.07 -0.04 7.03 6.61 1isyA1 ASN 416 HD22 -0.24 0.04 0.06 -0.04 7.74 7.56 1isyA1 GLY 417 H 0.20 0.55 0.31 -0.55 8.43 8.94 1isyA1 GLY 417 HA2 0.13 -0.01 0.34 -0.51 4.01 3.96 1isyA1 GLY 417 HA3 0.09 0.10 0.59 -0.51 4.01 4.28 1isyA1 THR 418 H 0.07 0.36 -0.25 -0.55 8.28 7.90 1isyA1 THR 418 HA 0.04 0.01 0.45 -0.75 4.39 4.14 1isyA1 THR 418 HB 0.06 -0.06 -0.05 -0.04 4.32 4.23 1isyA1 THR 418 HG23 0.03 0.07 -0.13 -0.04 1.22 1.16 1isyA1 LEU 419 H 0.05 0.06 0.23 -0.55 8.37 8.16 1isyA1 LEU 419 HA 0.07 0.26 0.74 -0.75 4.35 4.67 1isyA1 LEU 419 HB2 0.05 -0.10 0.11 -0.04 1.64 1.66 1isyA1 LEU 419 HB3 0.06 0.08 0.15 -0.04 1.64 1.88 1isyA1 LEU 419 HG 0.05 0.03 0.12 -0.04 1.64 1.79 1isyA1 LEU 419 HD13 0.04 -0.02 0.05 -0.04 0.93 0.97 1isyA1 LEU 419 HD23 0.06 0.01 -0.07 -0.04 0.89 0.84 1isyA1 ILE 420 H 0.05 0.52 0.33 -0.55 8.25 8.60 1isyA1 ILE 420 HA 0.09 0.18 0.94 -0.75 4.18 4.64 1isyA1 ILE 420 HB -0.03 0.02 0.08 -0.04 1.89 1.91 1isyA1 ILE 420 HG12 0.05 0.10 -0.39 -0.04 1.49 1.20 1isyA1 ILE 420 HG13 -0.08 -0.04 -0.25 -0.04 1.21 0.80 1isyA1 ILE 420 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1isyA1 ILE 420 HD13 0.22 0.01 -0.35 -0.04 0.88 0.72 1isyA1 GLN 421 H 0.09 0.63 0.37 -0.55 8.47 9.01 1isyA1 GLN 421 HA 0.08 0.18 0.89 -0.75 4.36 4.76 1isyA1 GLN 421 HB2 0.11 0.06 -0.04 -0.04 2.15 2.23 1isyA1 GLN 421 HB3 0.08 -0.05 -0.19 -0.04 2.02 1.82 1isyA1 GLN 421 HG2 0.10 0.16 -0.06 -0.04 2.40 2.55 1isyA1 GLN 421 HG3 0.17 0.02 -0.51 -0.04 2.39 2.04 1isyA1 GLN 421 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.83 1isyA1 GLN 421 HE22 0.00 0.00 -0.22 -0.04 7.69 7.44 1isyA1 LEU 422 H 0.12 0.47 0.14 -0.55 8.37 8.55 1isyA1 LEU 422 HA 0.16 0.35 0.75 -0.75 4.35 4.85 1isyA1 LEU 422 HB2 0.09 -0.03 -0.01 -0.04 1.64 1.64 1isyA1 LEU 422 HB3 0.09 -0.05 -0.21 -0.04 1.64 1.42 1isyA1 LEU 422 HG 0.17 0.03 -0.26 -0.04 1.64 1.54 1isyA1 LEU 422 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.75 1isyA1 LEU 422 HD23 0.32 0.01 -0.25 -0.04 0.89 0.92 1isyA1 TYR 423 H 0.17 0.58 0.17 -0.55 8.29 8.66 1isyA1 TYR 423 HA 0.04 -0.05 0.53 -0.75 4.56 4.32 1isyA1 TYR 423 HB2 0.05 0.03 -0.40 -0.04 3.06 2.69 1isyA1 TYR 423 HB3 0.04 0.07 -0.17 -0.04 2.98 2.89 1isyA1 TYR 423 HD2 0.02 0.16 -0.01 -0.04 7.15 7.29 1isyA1 TYR 423 HE2 0.01 0.03 -0.01 -0.04 6.85 6.85 1isyA1 SER 424 H -0.57 0.09 0.12 -0.55 8.46 7.55 1isyA1 SER 424 HA -0.01 0.03 0.45 -0.75 4.49 4.20 1isyA1 SER 424 HB2 0.04 -0.02 0.09 -0.04 3.95 4.02 1isyA1 SER 424 HB3 0.02 0.13 0.01 -0.04 3.93 4.05 1isyA1 CYS 425 H 0.05 0.13 0.27 -0.55 8.50 8.40 1isyA1 CYS 425 HA 0.09 0.01 0.50 -0.75 4.58 4.43 1isyA1 CYS 425 HB2 0.04 0.05 0.17 -0.04 2.97 3.19 1isyA1 CYS 425 HB3 0.05 -0.03 0.06 -0.04 2.97 3.00 1isyA1 SER 426 H 0.05 0.03 0.23 -0.55 8.46 8.23 1isyA1 SER 426 HA 0.03 0.29 0.93 -0.75 4.49 4.99 1isyA1 SER 426 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 1isyA1 SER 426 HB3 0.07 0.12 -0.10 -0.04 3.93 3.98 1isyA1 ASN 427 H 0.02 0.04 0.08 -0.55 8.53 8.11 1isyA1 ASN 427 HA -0.01 0.05 0.27 -0.75 4.76 4.31 1isyA1 ASN 427 HB2 -0.01 0.29 0.00 -0.04 2.88 3.12 1isyA1 ASN 427 HB3 -0.02 0.01 0.16 -0.04 2.79 2.91 1isyA1 ASN 427 HD21 0.00 0.01 -0.14 -0.04 7.03 6.86 1isyA1 ASN 427 HD22 0.00 0.09 -0.27 -0.04 7.74 7.52 1isyA1 GLY 428 H -0.03 -0.13 -0.52 -0.55 8.43 7.21 1isyA1 GLY 428 HA2 -0.06 0.19 0.47 -0.51 4.01 4.11 1isyA1 GLY 428 HA3 -0.06 -0.01 0.23 -0.51 4.01 3.66 1isyA1 SER 429 H -0.09 0.22 0.16 -0.55 8.46 8.20 1isyA1 SER 429 HA -0.16 0.19 0.44 -0.75 4.49 4.20 1isyA1 SER 429 HB2 -0.14 -0.02 0.10 -0.04 3.95 3.84 1isyA1 SER 429 HB3 -0.10 0.11 0.12 -0.04 3.93 4.01 1isyA1 ASN 430 H -0.15 0.08 -0.32 -0.55 8.53 7.59 1isyA1 ASN 430 HA -0.33 0.14 0.66 -0.75 4.76 4.47 1isyA1 ASN 430 HB2 -0.12 0.03 0.20 -0.04 2.88 2.94 1isyA1 ASN 430 HB3 -0.13 0.09 0.05 -0.04 2.79 2.76 1isyA1 ASN 430 HD21 -0.10 -0.03 -0.08 -0.04 7.03 6.78 1isyA1 ASN 430 HD22 -0.07 0.40 0.09 -0.04 7.74 8.12 1isyA1 GLN 431 H -0.24 0.32 -0.56 -0.55 8.47 7.44 1isyA1 GLN 431 HA -0.01 0.35 0.85 -0.75 4.36 4.80 1isyA1 GLN 431 HB2 -0.04 0.01 0.00 -0.04 2.15 2.08 1isyA1 GLN 431 HB3 0.06 -0.07 0.17 -0.04 2.02 2.13 1isyA1 GLN 431 HG2 0.08 0.27 -0.00 -0.04 2.40 2.71 1isyA1 GLN 431 HG3 -0.01 -0.13 -0.26 -0.04 2.39 1.95 1isyA1 GLN 431 HE21 0.19 0.51 -0.18 -0.04 6.97 7.44 1isyA1 GLN 431 HE22 0.09 -0.04 -0.17 -0.04 7.69 7.52 1isyA1 ARG 432 H -0.52 0.12 -0.12 -0.55 8.46 7.39 1isyA1 ARG 432 HA -0.14 0.24 0.65 -0.75 4.34 4.34 1isyA1 ARG 432 HB2 -0.23 -0.11 0.10 -0.04 1.90 1.62 1isyA1 ARG 432 HB3 -0.13 0.13 0.01 -0.04 1.80 1.77 1isyA1 ARG 432 HG2 -0.07 -0.05 -0.28 -0.04 1.67 1.23 1isyA1 ARG 432 HG3 -0.12 0.11 -0.28 -0.04 1.67 1.34 1isyA1 ARG 432 HD2 -0.05 0.39 0.08 -0.04 3.22 3.61 1isyA1 ARG 432 HD3 -0.05 -0.03 -0.06 -0.04 3.22 3.04 1isyA1 TRP 433 H 0.11 0.84 0.32 -0.55 7.97 8.70 1isyA1 TRP 433 HA -0.06 0.18 1.01 -0.75 4.62 5.00 1isyA1 TRP 433 HB2 -0.11 0.01 -0.09 -0.04 3.23 3.01 1isyA1 TRP 433 HB3 -0.10 -0.03 -0.14 -0.04 3.23 2.92 1isyA1 TRP 433 HD1 -0.09 0.22 -0.04 -0.04 7.22 7.28 1isyA1 TRP 433 HE1 -0.08 0.07 -0.18 -0.04 10.20 9.98 1isyA1 TRP 433 HE3 -0.10 0.03 -0.62 -0.04 7.59 6.86 1isyA1 TRP 433 HZ2 -0.09 -0.01 -0.36 -0.04 7.44 6.93 1isyA1 TRP 433 HZ3 -0.08 0.01 -0.15 -0.04 7.13 6.87 1isyA1 TRP 433 HH2 -0.08 -0.01 -0.21 -0.04 7.19 6.84 1isyA1 THR 434 H 0.16 0.60 0.26 -0.55 8.28 8.75 1isyA1 THR 434 HA 0.05 0.18 0.76 -0.75 4.39 4.63 1isyA1 THR 434 HB 0.02 -0.05 0.14 -0.04 4.32 4.39 1isyA1 THR 434 HG23 -0.01 0.01 -0.30 -0.04 1.22 0.88 1isyA1 ARG 435 H 0.03 0.17 0.13 -0.55 8.46 8.24 1isyA1 ARG 435 HA 0.04 0.15 0.70 -0.75 4.34 4.48 1isyA1 ARG 435 HB2 0.02 0.05 0.02 -0.04 1.90 1.95 1isyA1 ARG 435 HB3 0.02 0.01 0.05 -0.04 1.80 1.84 1isyA1 ARG 435 HG2 0.02 -0.00 -0.08 -0.04 1.67 1.56 1isyA1 ARG 435 HG3 0.02 -0.04 0.03 -0.04 1.67 1.63 1isyA1 ARG 435 HD2 0.01 0.01 -0.06 -0.04 3.22 3.13 1isyA1 ARG 435 HD3 0.01 0.07 -0.06 -0.04 3.22 3.20 1isyA1 THR 436 H 0.04 0.07 0.03 -0.55 8.28 7.87 1isyA1 THR 436 HA 0.03 0.21 0.35 -0.75 4.39 4.23 1isyA1 THR 436 HB 0.04 0.05 0.02 -0.04 4.32 4.38 1isyA1 THR 436 HG23 0.06 0.01 -0.12 -0.04 1.22 1.13