============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 5 1.000 16.442 86.573 17.455 -99.200 -91.000 PHE 15 1.000 2.865 81.340 25.183 -99.200 -91.000 PHE 24 1.000 5.871 73.323 18.600 -99.200 -91.000 PHE 28 1.000 3.826 83.419 15.883 -99.200 -91.000 TRP 31 1.040 11.491 80.493 13.413 -99.200 -91.000 TRP6 31 1.020 9.550 79.842 12.217 -99.200 -91.000 TRP 37 1.040 4.504 81.040 29.686 -99.200 -91.000 TRP6 37 1.020 6.452 80.203 30.689 -99.200 -91.000 TRP 43 1.040 -3.099 78.056 39.056 -99.200 -91.000 TRP6 43 1.020 -4.793 79.141 40.340 -99.200 -91.000 TYR 53 0.840 9.368 69.992 25.763 -99.200 -91.000 HIS 62 0.900 10.412 89.286 26.377 -99.200 -91.000 PHE 69 1.000 -9.823 84.825 31.089 -99.200 -91.000 PHE 77 1.000 -5.777 89.634 27.357 -99.200 -91.000 PHE 86 1.000 -4.858 86.151 23.518 -99.200 -91.000 PHE 95 1.000 -9.054 83.658 26.384 -99.200 -91.000 TRP 106 1.040 -10.809 91.498 15.996 -99.200 -91.000 TRP6 106 1.020 -12.417 89.928 15.258 -99.200 -91.000 HIS 108 0.900 -9.635 97.351 24.861 -99.200 -91.000 HIS 116 0.900 -10.386 82.332 19.929 -99.200 -91.000 PHE 120 1.000 -13.515 67.127 21.231 -99.200 -91.000 TYR 123 0.840 -18.832 76.169 14.015 -99.200 -91.000 TYR 128 0.840 -18.993 64.603 20.554 -99.200 -91.000 TYR 134 0.840 -6.079 66.098 28.631 -99.200 -91.000 PHE 141 1.000 -14.482 63.643 17.990 -99.200 -91.000 TYR 144 0.840 -1.999 60.815 12.843 -99.200 -91.000 PHE 157 1.000 5.510 59.018 23.817 -99.200 -91.000 TYR 159 0.840 3.076 63.341 25.548 -99.200 -91.000 TYR 163 0.840 5.393 68.708 20.427 -99.200 -91.000 PHE 164 1.000 1.336 66.514 12.349 -99.200 -91.000 HIS 178 0.900 0.031 88.479 2.490 -99.200 -91.000 TYR 193 0.840 -13.042 67.464 15.057 -99.200 -91.000 TYR 200 0.840 -0.436 58.262 0.531 -99.200 -91.000 PHE 201 1.000 -2.166 54.357 2.620 -99.200 -91.000 TYR 203 0.840 -14.888 54.582 4.967 -99.200 -91.000 PHE 204 1.000 -13.411 60.460 4.689 -99.200 -91.000 TYR 218 0.840 -1.781 51.173 -1.067 -99.200 -91.000 TYR 219 0.840 2.812 52.421 -1.395 -99.200 -91.000 TYR 225 0.840 11.680 45.294 5.730 -99.200 -91.000 TYR 231 0.840 14.473 46.951 15.767 -99.200 -91.000 PHE 245 1.000 11.090 41.020 -5.771 -99.200 -91.000 HIS 252 0.900 10.977 32.301 -7.886 -99.200 -91.000 HIS 267 0.900 0.980 50.303 -5.762 -99.200 -91.000 TYR 273 0.840 3.496 34.514 -6.237 -99.200 -91.000 TRP 284 1.040 20.074 39.014 1.330 -99.200 -91.000 TRP6 284 1.020 20.497 41.313 1.614 -99.200 -91.000 HIS 288 0.900 23.338 39.583 4.157 -99.200 -91.000 PHE 297 1.000 19.067 47.122 1.084 -99.200 -91.000 TYR 319 0.840 21.354 64.641 14.560 -99.200 -91.000 TRP 328 1.040 19.484 77.220 26.125 -99.200 -91.000 TRP6 328 1.020 18.862 75.232 24.995 -99.200 -91.000 PHE 343 1.000 13.524 81.435 9.052 -99.200 -91.000 TRP 351 1.040 16.051 86.396 22.782 -99.200 -91.000 TRP6 351 1.020 15.389 87.672 24.627 -99.200 -91.000 HIS 356 0.900 3.998 81.946 38.439 -99.200 -91.000 TYR 368 0.840 -1.624 99.164 33.944 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xa3A1 LEU 4 HA -0.03 -0.09 0.16 -0.75 4.35 3.64 1xa3A1 LEU 4 HB2 -0.24 0.01 -0.04 -0.04 1.64 1.33 1xa3A1 LEU 4 HB3 -0.13 0.03 -0.08 -0.04 1.64 1.42 1xa3A1 LEU 4 HG -0.14 0.03 -0.03 -0.04 1.64 1.46 1xa3A1 LEU 4 HD13 -0.44 -0.01 -0.09 -0.04 0.93 0.36 1xa3A1 LEU 4 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.68 1xa3A1 PRO 5 HA -0.02 0.11 0.32 -0.51 4.44 4.34 1xa3A1 PRO 5 HB2 0.11 0.02 0.07 -0.04 2.28 2.44 1xa3A1 PRO 5 HB3 0.04 -0.01 0.07 -0.04 2.02 2.08 1xa3A1 PRO 5 HG2 0.07 -0.02 0.05 -0.04 2.03 2.09 1xa3A1 PRO 5 HG3 0.03 0.00 0.04 -0.04 2.03 2.06 1xa3A1 PRO 5 HD2 0.05 0.08 0.12 -0.04 3.68 3.88 1xa3A1 PRO 5 HD3 0.01 0.13 0.09 -0.04 3.65 3.84 1xa3A1 PRO 7 HA -0.07 -0.16 0.27 -0.51 4.44 3.98 1xa3A1 PRO 7 HB2 0.05 0.04 -0.17 -0.04 2.28 2.17 1xa3A1 PRO 7 HB3 -0.02 -0.07 0.04 -0.04 2.02 1.93 1xa3A1 PRO 7 HG2 -0.25 0.03 0.02 -0.04 2.03 1.79 1xa3A1 PRO 7 HG3 0.01 -0.03 0.03 -0.04 2.03 2.00 1xa3A1 PRO 7 HD2 -1.34 0.06 0.33 -0.04 3.68 2.69 1xa3A1 PRO 7 HD3 -0.20 -0.04 0.04 -0.04 3.65 3.40 1xa3A1 LYS 8 H -0.01 0.04 0.11 -0.55 8.42 8.00 1xa3A1 LYS 8 HA -0.10 0.19 0.81 -0.75 4.32 4.46 1xa3A1 LYS 8 HB2 -0.05 -0.01 0.11 -0.04 1.87 1.87 1xa3A1 LYS 8 HB3 -0.01 -0.07 0.18 -0.04 1.79 1.85 1xa3A1 LYS 8 HG2 -0.04 0.05 -0.21 -0.04 1.46 1.21 1xa3A1 LYS 8 HG3 -0.07 0.04 0.01 -0.04 1.46 1.39 1xa3A1 LYS 8 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.59 1xa3A1 LYS 8 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.55 1xa3A1 LYS 8 HE2 -0.04 0.05 -0.07 -0.04 2.99 2.89 1xa3A1 LYS 8 HE3 -0.03 -0.07 -0.04 -0.04 2.99 2.82 1xa3A1 PHE 9 H -0.33 0.41 0.24 -0.55 8.34 8.12 1xa3A1 PHE 9 HA -0.03 0.03 0.53 -0.75 4.62 4.39 1xa3A1 PHE 9 HB2 0.00 0.08 0.03 -0.04 3.15 3.22 1xa3A1 PHE 9 HB3 -0.03 -0.01 -0.38 -0.04 3.06 2.60 1xa3A1 PHE 9 HD2 -0.05 0.09 -0.28 -0.04 7.28 7.00 1xa3A1 PHE 9 HE2 -0.11 0.07 -0.01 -0.04 7.38 7.29 1xa3A1 PHE 9 HZ 0.32 0.19 0.07 -0.04 7.32 7.86 1xa3A1 GLY 10 H 0.10 0.08 -0.03 -0.55 8.43 8.04 1xa3A1 GLY 10 HA2 -0.06 0.33 0.17 -0.51 4.01 3.95 1xa3A1 GLY 10 HA3 -0.15 0.16 0.08 -0.51 4.01 3.59 1xa3A1 PRO 11 HA -0.18 0.03 0.50 -0.51 4.44 4.28 1xa3A1 PRO 11 HB2 -0.26 0.02 0.06 -0.04 2.28 2.06 1xa3A1 PRO 11 HB3 -0.43 -0.09 0.13 -0.04 2.02 1.59 1xa3A1 PRO 11 HG2 -0.44 0.09 0.12 -0.04 2.03 1.77 1xa3A1 PRO 11 HG3 -1.80 -0.06 0.10 -0.04 2.03 0.23 1xa3A1 PRO 11 HD2 -0.42 0.19 0.31 -0.04 3.68 3.72 1xa3A1 PRO 11 HD3 -0.86 0.20 0.25 -0.04 3.65 3.19 1xa3A1 LEU 12 H -0.13 0.56 -0.14 -0.55 8.37 8.12 1xa3A1 LEU 12 HA -0.01 0.17 0.67 -0.75 4.35 4.42 1xa3A1 LEU 12 HB2 0.07 0.05 -0.20 -0.04 1.64 1.52 1xa3A1 LEU 12 HB3 0.11 -0.08 0.05 -0.04 1.64 1.68 1xa3A1 LEU 12 HG 0.13 -0.03 -0.11 -0.04 1.64 1.60 1xa3A1 LEU 12 HD13 0.34 -0.00 -0.02 -0.04 0.93 1.21 1xa3A1 LEU 12 HD23 0.11 0.02 -0.19 -0.04 0.89 0.79 1xa3A1 ALA 13 H -0.17 0.28 -0.29 -0.55 8.40 7.67 1xa3A1 ALA 13 HA -0.21 0.25 0.53 -0.75 4.34 4.16 1xa3A1 ALA 13 HB3 -0.15 0.01 0.03 -0.04 1.41 1.26 1xa3A1 GLY 14 H -0.10 0.22 0.24 -0.55 8.43 8.24 1xa3A1 GLY 14 HA2 -0.06 -0.01 0.34 -0.51 4.01 3.77 1xa3A1 GLY 14 HA3 -0.05 0.04 0.38 -0.51 4.01 3.88 1xa3A1 LEU 15 H -0.03 0.56 -0.21 -0.55 8.37 8.14 1xa3A1 LEU 15 HA -0.01 0.02 0.63 -0.75 4.35 4.23 1xa3A1 LEU 15 HB2 0.02 0.03 0.02 -0.04 1.64 1.66 1xa3A1 LEU 15 HB3 0.03 0.08 0.12 -0.04 1.64 1.83 1xa3A1 LEU 15 HG -0.03 -0.01 -0.15 -0.04 1.64 1.40 1xa3A1 LEU 15 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1xa3A1 LEU 15 HD23 0.14 -0.01 -0.07 -0.04 0.89 0.91 1xa3A1 ARG 16 H -0.03 0.12 0.25 -0.55 8.46 8.25 1xa3A1 ARG 16 HA -0.02 0.33 1.06 -0.75 4.34 4.95 1xa3A1 ARG 16 HB2 -0.03 0.07 0.13 -0.04 1.90 2.02 1xa3A1 ARG 16 HB3 -0.03 -0.02 0.35 -0.04 1.80 2.05 1xa3A1 ARG 16 HG2 -0.03 -0.22 -0.13 -0.04 1.67 1.25 1xa3A1 ARG 16 HG3 -0.02 0.08 -0.04 -0.04 1.67 1.65 1xa3A1 ARG 16 HD2 -0.04 0.26 -0.20 -0.04 3.22 3.20 1xa3A1 ARG 16 HD3 -0.04 -0.08 -0.14 -0.04 3.22 2.92 1xa3A1 VAL 17 H -0.01 0.84 0.33 -0.55 8.24 8.85 1xa3A1 VAL 17 HA -0.10 0.23 1.10 -0.75 4.13 4.60 1xa3A1 VAL 17 HB -0.09 0.01 -0.04 -0.04 2.12 1.96 1xa3A1 VAL 17 HG13 -0.35 -0.00 -0.15 -0.04 0.97 0.43 1xa3A1 VAL 17 HG23 -0.47 -0.01 -0.25 -0.04 0.95 0.18 1xa3A1 VAL 18 H 0.07 0.65 0.45 -0.55 8.24 8.86 1xa3A1 VAL 18 HA 0.09 0.22 1.07 -0.75 4.13 4.76 1xa3A1 VAL 18 HB 0.26 -0.02 0.09 -0.04 2.12 2.41 1xa3A1 VAL 18 HG13 0.25 -0.02 -0.10 -0.04 0.97 1.06 1xa3A1 VAL 18 HG23 0.02 0.00 -0.20 -0.04 0.95 0.74 1xa3A1 PHE 19 H -0.06 0.67 0.41 -0.55 8.34 8.80 1xa3A1 PHE 19 HA -0.08 0.27 1.08 -0.75 4.62 5.13 1xa3A1 PHE 19 HB2 -0.07 -0.02 -0.01 -0.04 3.15 3.01 1xa3A1 PHE 19 HB3 -0.05 0.02 -0.11 -0.04 3.06 2.88 1xa3A1 PHE 19 HD2 0.03 -0.01 -0.34 -0.04 7.28 6.92 1xa3A1 PHE 19 HE2 -0.10 0.05 -0.17 -0.04 7.38 7.12 1xa3A1 PHE 19 HZ -0.77 0.05 -0.05 -0.04 7.32 6.50 1xa3A1 SER 20 H 0.02 0.68 0.42 -0.55 8.46 9.04 1xa3A1 SER 20 HA 0.20 0.18 0.92 -0.75 4.49 5.04 1xa3A1 SER 20 HB2 0.34 0.05 0.05 -0.04 3.95 4.35 1xa3A1 SER 20 HB3 0.26 -0.01 0.22 -0.04 3.93 4.37 1xa3A1 GLY 21 H 0.29 0.43 0.26 -0.55 8.43 8.86 1xa3A1 GLY 21 HA2 0.17 0.08 0.48 -0.51 4.01 4.22 1xa3A1 GLY 21 HA3 0.15 0.02 0.55 -0.51 4.01 4.22 1xa3A1 ILE 22 H 0.09 0.19 0.23 -0.55 8.25 8.21 1xa3A1 ILE 22 HA 0.22 0.28 0.92 -0.75 4.18 4.84 1xa3A1 ILE 22 HB 0.13 -0.21 0.21 -0.04 1.89 1.98 1xa3A1 ILE 22 HG12 0.08 0.04 0.06 -0.04 1.49 1.63 1xa3A1 ILE 22 HG13 0.04 -0.01 -0.17 -0.04 1.21 1.02 1xa3A1 ILE 22 HG23 0.19 0.03 -0.09 -0.04 0.93 1.02 1xa3A1 ILE 22 HD13 0.08 0.01 0.03 -0.04 0.88 0.95 1xa3A1 GLU 23 H 0.10 0.01 0.15 -0.55 8.60 8.32 1xa3A1 GLU 23 HA 0.03 0.04 0.32 -0.75 4.29 3.93 1xa3A1 GLU 23 HB2 -0.04 0.14 -0.20 -0.04 2.09 1.95 1xa3A1 GLU 23 HB3 -0.07 -0.07 0.22 -0.04 1.99 2.03 1xa3A1 GLU 23 HG2 0.03 -0.10 -0.06 -0.04 2.34 2.17 1xa3A1 GLU 23 HG3 -0.02 0.04 -0.01 -0.04 2.34 2.31 1xa3A1 ILE 24 H -0.11 -0.00 0.22 -0.55 8.25 7.81 1xa3A1 ILE 24 HA -0.08 0.32 0.71 -0.75 4.18 4.38 1xa3A1 ILE 24 HB -0.30 -0.14 0.14 -0.04 1.89 1.55 1xa3A1 ILE 24 HG12 -0.05 0.12 -0.12 -0.04 1.49 1.40 1xa3A1 ILE 24 HG13 -0.13 -0.14 -0.07 -0.04 1.21 0.83 1xa3A1 ILE 24 HG23 -0.85 0.05 -0.23 -0.04 0.93 -0.15 1xa3A1 ILE 24 HD13 -0.22 0.00 -0.01 -0.04 0.88 0.61 1xa3A1 ALA 25 H -0.16 -0.01 0.14 -0.55 8.40 7.83 1xa3A1 ALA 25 HA -0.16 0.21 0.15 -0.75 4.34 3.79 1xa3A1 ALA 25 HB3 -0.10 -0.02 0.10 -0.04 1.41 1.34 1xa3A1 GLY 26 H -0.08 0.04 -0.04 -0.55 8.43 7.80 1xa3A1 GLY 26 HA2 -0.11 0.09 0.38 -0.51 4.01 3.86 1xa3A1 GLY 26 HA3 -0.08 0.01 0.20 -0.51 4.01 3.63 1xa3A1 PRO 27 HA -1.52 0.07 0.38 -0.51 4.44 2.87 1xa3A1 PRO 27 HB2 -0.23 0.16 -0.12 -0.04 2.28 2.05 1xa3A1 PRO 27 HB3 -0.39 0.07 -0.06 -0.04 2.02 1.61 1xa3A1 PRO 27 HG2 -0.00 -0.08 -0.57 -0.04 2.03 1.34 1xa3A1 PRO 27 HG3 0.12 0.12 -0.40 -0.04 2.03 1.83 1xa3A1 PRO 27 HD2 -0.10 -0.00 -0.74 -0.04 3.68 2.79 1xa3A1 PRO 27 HD3 -0.04 -0.07 -0.23 -0.04 3.65 3.27 1xa3A1 PHE 28 H -0.09 0.62 -0.27 -0.55 8.34 8.04 1xa3A1 PHE 28 HA -0.21 0.08 0.38 -0.75 4.62 4.11 1xa3A1 PHE 28 HB2 -0.17 -0.06 0.02 -0.04 3.15 2.90 1xa3A1 PHE 28 HB3 -0.19 0.03 0.02 -0.04 3.06 2.88 1xa3A1 PHE 28 HD2 0.00 -0.04 -0.13 -0.04 7.28 7.07 1xa3A1 PHE 28 HE2 0.03 0.01 -0.06 -0.04 7.38 7.31 1xa3A1 PHE 28 HZ -0.01 0.01 -0.07 -0.04 7.32 7.21 1xa3A1 ALA 29 H -0.09 0.33 -0.20 -0.55 8.40 7.89 1xa3A1 ALA 29 HA -0.22 0.04 0.29 -0.75 4.34 3.69 1xa3A1 ALA 29 HB3 -0.06 -0.01 0.12 -0.04 1.41 1.42 1xa3A1 GLY 30 H -0.44 0.32 -0.24 -0.55 8.43 7.52 1xa3A1 GLY 30 HA2 0.08 0.02 0.29 -0.51 4.01 3.89 1xa3A1 GLY 30 HA3 -0.37 -0.07 0.17 -0.51 4.01 3.24 1xa3A1 GLN 31 H -0.45 0.60 -0.18 -0.55 8.47 7.90 1xa3A1 GLN 31 HA -0.07 0.02 0.11 -0.75 4.36 3.66 1xa3A1 GLN 31 HB2 -0.31 -0.01 0.06 -0.04 2.15 1.85 1xa3A1 GLN 31 HB3 -0.32 -0.01 0.10 -0.04 2.02 1.75 1xa3A1 GLN 31 HG2 -0.14 0.05 -0.09 -0.04 2.40 2.19 1xa3A1 GLN 31 HG3 -0.23 0.10 -0.19 -0.04 2.39 2.03 1xa3A1 GLN 31 HE21 -0.20 -0.12 -0.10 -0.04 6.97 6.51 1xa3A1 GLN 31 HE22 -0.18 0.59 -0.12 -0.04 7.69 7.94 1xa3A1 PHE 33 HA -0.19 -0.10 0.28 -0.75 4.62 3.85 1xa3A1 PHE 33 HB2 -0.06 0.21 -0.07 -0.04 3.15 3.18 1xa3A1 PHE 33 HB3 -0.02 -0.08 -0.13 -0.04 3.06 2.78 1xa3A1 PHE 33 HD2 -0.07 0.11 0.06 -0.04 7.28 7.34 1xa3A1 PHE 33 HE2 -0.03 -0.05 -0.10 -0.04 7.38 7.16 1xa3A1 PHE 33 HZ -0.01 -0.05 -0.01 -0.04 7.32 7.21 1xa3A1 ALA 34 H 0.03 0.38 -1.08 -0.55 8.40 7.18 1xa3A1 ALA 34 HA 0.17 0.12 0.53 -0.75 4.34 4.41 1xa3A1 ALA 34 HB3 0.10 0.05 0.06 -0.04 1.41 1.58 1xa3A1 GLU 35 H -0.19 0.47 0.11 -0.55 8.60 8.44 1xa3A1 GLU 35 HA 0.08 0.07 0.46 -0.75 4.29 4.14 1xa3A1 GLU 35 HB2 -0.64 0.00 -0.08 -0.04 2.09 1.33 1xa3A1 GLU 35 HB3 0.06 -0.10 -0.01 -0.04 1.99 1.89 1xa3A1 GLU 35 HG2 -0.24 0.22 0.01 -0.04 2.34 2.29 1xa3A1 GLU 35 HG3 -0.31 -0.05 -0.07 -0.04 2.34 1.86 1xa3A1 TRP 36 H 0.09 0.29 -0.53 -0.55 7.97 7.28 1xa3A1 TRP 36 HA 0.09 0.11 0.76 -0.75 4.62 4.82 1xa3A1 TRP 36 HB2 -0.06 0.13 0.03 -0.04 3.23 3.29 1xa3A1 TRP 36 HB3 -0.21 -0.09 0.19 -0.04 3.23 3.07 1xa3A1 TRP 36 HD1 0.18 0.11 -0.51 -0.04 7.22 6.95 1xa3A1 TRP 36 HE1 0.12 0.02 -0.04 -0.04 10.20 10.26 1xa3A1 TRP 36 HE3 -0.08 0.02 -0.02 -0.04 7.59 7.46 1xa3A1 TRP 36 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.36 1xa3A1 TRP 36 HZ3 -0.08 -0.02 -0.05 -0.04 7.13 6.95 1xa3A1 TRP 36 HH2 -0.03 -0.05 -0.05 -0.04 7.19 7.03 1xa3A1 GLY 37 H 0.11 0.35 -0.26 -0.55 8.43 8.09 1xa3A1 GLY 37 HA2 -1.54 0.03 0.20 -0.51 4.01 2.18 1xa3A1 GLY 37 HA3 -0.64 0.20 0.46 -0.51 4.01 3.52 1xa3A1 ALA 38 H 0.04 0.36 -0.06 -0.55 8.40 8.19 1xa3A1 ALA 38 HA -0.03 0.15 0.51 -0.75 4.34 4.22 1xa3A1 ALA 38 HB3 0.11 -0.03 -0.23 -0.04 1.41 1.22 1xa3A1 GLU 39 H 0.01 0.58 0.29 -0.55 8.60 8.94 1xa3A1 GLU 39 HA 0.22 0.12 0.77 -0.75 4.29 4.64 1xa3A1 GLU 39 HB2 -0.01 0.02 0.12 -0.04 2.09 2.17 1xa3A1 GLU 39 HB3 -0.01 0.02 0.28 -0.04 1.99 2.24 1xa3A1 GLU 39 HG2 -0.02 -0.06 -0.31 -0.04 2.34 1.92 1xa3A1 GLU 39 HG3 -0.12 0.02 -0.03 -0.04 2.34 2.18 1xa3A1 VAL 40 H 0.36 0.31 0.16 -0.55 8.24 8.51 1xa3A1 VAL 40 HA 0.13 0.36 1.05 -0.75 4.13 4.91 1xa3A1 VAL 40 HB 0.22 0.05 0.01 -0.04 2.12 2.35 1xa3A1 VAL 40 HG13 0.28 -0.02 -0.36 -0.04 0.97 0.83 1xa3A1 VAL 40 HG23 0.14 0.02 -0.42 -0.04 0.95 0.64 1xa3A1 ILE 41 H 0.10 0.69 0.41 -0.55 8.25 8.89 1xa3A1 ILE 41 HA 0.16 0.23 1.01 -0.75 4.18 4.83 1xa3A1 ILE 41 HB 0.04 0.00 0.18 -0.04 1.89 2.07 1xa3A1 ILE 41 HG12 0.04 -0.02 -0.16 -0.04 1.49 1.32 1xa3A1 ILE 41 HG13 0.03 0.05 -0.26 -0.04 1.21 0.99 1xa3A1 ILE 41 HG23 0.01 -0.04 -0.30 -0.04 0.93 0.56 1xa3A1 ILE 41 HD13 -0.03 -0.00 -0.11 -0.04 0.88 0.70 1xa3A1 TRP 42 H 0.16 0.91 0.36 -0.55 7.97 8.85 1xa3A1 TRP 42 HA -1.38 0.07 0.75 -0.75 4.62 3.30 1xa3A1 TRP 42 HB2 -0.20 0.06 0.03 -0.04 3.23 3.07 1xa3A1 TRP 42 HB3 -0.13 0.09 0.22 -0.04 3.23 3.37 1xa3A1 TRP 42 HD1 -0.33 0.12 -0.04 -0.04 7.22 6.92 1xa3A1 TRP 42 HE1 0.08 -0.13 0.03 -0.04 10.20 10.14 1xa3A1 TRP 42 HE3 0.00 0.10 -0.16 -0.04 7.59 7.50 1xa3A1 TRP 42 HZ2 0.03 -0.22 0.00 -0.04 7.44 7.21 1xa3A1 TRP 42 HZ3 0.00 0.23 -0.04 -0.04 7.13 7.28 1xa3A1 TRP 42 HH2 0.01 -0.03 -0.05 -0.04 7.19 7.08 1xa3A1 ILE 43 H -0.20 0.65 0.42 -0.55 8.25 8.57 1xa3A1 ILE 43 HA -0.15 0.22 0.96 -0.75 4.18 4.46 1xa3A1 ILE 43 HB 0.02 -0.06 0.28 -0.04 1.89 2.09 1xa3A1 ILE 43 HG12 -0.01 -0.02 -0.07 -0.04 1.49 1.35 1xa3A1 ILE 43 HG13 0.01 0.12 -0.00 -0.04 1.21 1.30 1xa3A1 ILE 43 HG23 -0.11 -0.05 -0.07 -0.04 0.93 0.66 1xa3A1 ILE 43 HD13 0.14 -0.02 -0.10 -0.04 0.88 0.85 1xa3A1 GLU 44 H -0.25 0.74 0.51 -0.55 8.60 9.06 1xa3A1 GLU 44 HA -0.12 0.07 0.83 -0.75 4.29 4.32 1xa3A1 GLU 44 HB2 -0.31 0.05 0.14 -0.04 2.09 1.92 1xa3A1 GLU 44 HB3 -0.35 -0.05 0.18 -0.04 1.99 1.73 1xa3A1 GLU 44 HG2 -0.29 -0.08 0.09 -0.04 2.34 2.02 1xa3A1 GLU 44 HG3 -1.18 0.13 -0.28 -0.04 2.34 0.97 1xa3A1 ASN 45 H -0.20 0.03 0.10 -0.55 8.53 7.92 1xa3A1 ASN 45 HA -0.29 0.12 0.47 -0.75 4.76 4.30 1xa3A1 ASN 45 HB2 -0.85 0.15 0.04 -0.04 2.88 2.19 1xa3A1 ASN 45 HB3 -1.21 -0.20 0.12 -0.04 2.79 1.46 1xa3A1 ASN 45 HD21 0.16 0.00 -0.02 -0.04 7.03 7.14 1xa3A1 ASN 45 HD22 0.05 0.01 -0.05 -0.04 7.74 7.72 1xa3A1 VAL 46 H -0.53 0.04 0.07 -0.55 8.24 7.27 1xa3A1 VAL 46 HA -0.22 0.16 0.33 -0.75 4.13 3.65 1xa3A1 VAL 46 HB -0.26 -0.02 0.04 -0.04 2.12 1.85 1xa3A1 VAL 46 HG13 -0.15 0.01 -0.43 -0.04 0.97 0.37 1xa3A1 VAL 46 HG23 -0.19 -0.01 -0.43 -0.04 0.95 0.28 1xa3A1 ALA 47 H -0.62 -0.02 0.06 -0.55 8.40 7.28 1xa3A1 ALA 47 HA -0.00 0.20 0.37 -0.75 4.34 4.15 1xa3A1 ALA 47 HB3 0.14 0.00 0.06 -0.04 1.41 1.57 1xa3A1 TRP 48 H -0.49 0.09 -0.27 -0.55 7.97 6.75 1xa3A1 TRP 48 HA 0.07 0.16 0.42 -0.75 4.62 4.52 1xa3A1 TRP 48 HB2 0.01 0.01 0.08 -0.04 3.23 3.29 1xa3A1 TRP 48 HB3 0.03 0.10 -0.03 -0.04 3.23 3.28 1xa3A1 TRP 48 HD1 0.01 0.14 -0.20 -0.04 7.22 7.13 1xa3A1 TRP 48 HE1 0.02 -0.01 -0.05 -0.04 10.20 10.12 1xa3A1 TRP 48 HE3 0.02 0.10 -0.34 -0.04 7.59 7.32 1xa3A1 TRP 48 HZ2 0.01 0.02 -0.01 -0.04 7.44 7.42 1xa3A1 TRP 48 HZ3 0.01 0.06 -0.02 -0.04 7.13 7.13 1xa3A1 TRP 48 HH2 0.00 0.04 -0.00 -0.04 7.19 7.19 1xa3A1 ALA 49 H 0.16 0.14 0.05 -0.55 8.40 8.19 1xa3A1 ALA 49 HA -0.54 0.21 0.71 -0.75 4.34 3.96 1xa3A1 ALA 49 HB3 -0.39 0.02 0.02 -0.04 1.41 1.02 1xa3A1 ASP 50 H -0.13 0.22 0.16 -0.55 8.40 8.10 1xa3A1 ASP 50 HA 0.17 0.00 0.61 -0.75 4.63 4.66 1xa3A1 ASP 50 HB2 0.37 0.18 0.22 -0.04 2.71 3.43 1xa3A1 ASP 50 HB3 0.42 0.05 0.18 -0.04 2.70 3.31 1xa3A1 THR 51 H 0.14 0.13 0.24 -0.55 8.28 8.24 1xa3A1 THR 51 HA 0.10 0.15 0.33 -0.75 4.39 4.22 1xa3A1 THR 51 HB 0.07 0.03 0.12 -0.04 4.32 4.50 1xa3A1 THR 51 HG23 0.08 0.03 0.08 -0.04 1.22 1.37 1xa3A1 ILE 52 H 0.15 -0.03 -0.32 -0.55 8.25 7.50 1xa3A1 ILE 52 HA 0.10 0.02 0.44 -0.75 4.18 3.99 1xa3A1 ILE 52 HB 0.10 -0.16 0.13 -0.04 1.89 1.93 1xa3A1 ILE 52 HG12 0.04 0.15 -0.07 -0.04 1.49 1.57 1xa3A1 ILE 52 HG13 0.13 -0.00 -0.01 -0.04 1.21 1.28 1xa3A1 ILE 52 HG23 0.16 0.04 -0.16 -0.04 0.93 0.94 1xa3A1 ILE 52 HD13 0.18 -0.03 -0.03 -0.04 0.88 0.97 1xa3A1 ARG 53 H 0.15 0.43 -0.32 -0.55 8.46 8.16 1xa3A1 ARG 53 HA 0.13 0.11 0.24 -0.75 4.34 4.07 1xa3A1 ARG 53 HB2 0.09 0.03 0.02 -0.04 1.90 2.00 1xa3A1 ARG 53 HB3 0.10 0.01 0.02 -0.04 1.80 1.89 1xa3A1 ARG 53 HG2 0.24 0.08 -0.01 -0.04 1.67 1.93 1xa3A1 ARG 53 HG3 0.26 -0.08 0.03 -0.04 1.67 1.85 1xa3A1 ARG 53 HD2 -0.03 -0.08 0.01 -0.04 3.22 3.09 1xa3A1 ARG 53 HD3 0.05 0.01 0.00 -0.04 3.22 3.24 1xa3A1 VAL 54 H 0.09 0.27 -0.38 -0.55 8.24 7.67 1xa3A1 VAL 54 HA 0.06 0.07 0.52 -0.75 4.13 4.03 1xa3A1 VAL 54 HB 0.06 0.07 0.07 -0.04 2.12 2.28 1xa3A1 VAL 54 HG13 0.05 -0.02 -0.03 -0.04 0.97 0.93 1xa3A1 VAL 54 HG23 0.06 -0.02 0.02 -0.04 0.95 0.96 1xa3A1 GLN 55 H 0.10 0.38 -0.18 -0.55 8.47 8.22 1xa3A1 GLN 55 HA 0.08 0.07 0.66 -0.75 4.36 4.42 1xa3A1 GLN 55 HB2 0.15 0.10 0.13 -0.04 2.15 2.48 1xa3A1 GLN 55 HB3 0.14 -0.16 0.10 -0.04 2.02 2.06 1xa3A1 GLN 55 HG2 0.10 0.05 0.10 -0.04 2.40 2.61 1xa3A1 GLN 55 HG3 0.14 -0.06 0.07 -0.04 2.39 2.49 1xa3A1 GLN 55 HE21 0.05 -0.01 -0.02 -0.04 6.97 6.95 1xa3A1 GLN 55 HE22 0.05 -0.00 -0.03 -0.04 7.69 7.67 1xa3A1 PRO 56 HA 0.06 0.20 0.35 -0.51 4.44 4.54 1xa3A1 PRO 56 HB2 0.04 0.02 0.04 -0.04 2.28 2.34 1xa3A1 PRO 56 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 1xa3A1 PRO 56 HG2 0.06 -0.03 0.11 -0.04 2.03 2.12 1xa3A1 PRO 56 HG3 0.05 0.03 0.11 -0.04 2.03 2.18 1xa3A1 PRO 56 HD2 0.08 -0.02 0.25 -0.04 3.68 3.95 1xa3A1 PRO 56 HD3 0.06 0.25 0.30 -0.04 3.65 4.22 1xa3A1 ASN 57 H 0.10 -0.11 -0.15 -0.55 8.53 7.83 1xa3A1 ASN 57 HA 0.06 0.25 0.92 -0.75 4.76 5.23 1xa3A1 ASN 57 HB2 0.09 -0.08 0.05 -0.04 2.88 2.90 1xa3A1 ASN 57 HB3 0.06 0.06 -0.02 -0.04 2.79 2.85 1xa3A1 ASN 57 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.92 1xa3A1 ASN 57 HD22 0.00 0.03 0.02 -0.04 7.74 7.75 1xa3A1 TYR 58 H 0.22 -0.01 0.07 -0.55 8.29 8.02 1xa3A1 TYR 58 HA 0.08 0.08 0.34 -0.75 4.56 4.31 1xa3A1 TYR 58 HB2 0.07 -0.01 0.13 -0.04 3.06 3.20 1xa3A1 TYR 58 HB3 0.06 0.02 0.10 -0.04 2.98 3.13 1xa3A1 TYR 58 HD2 0.06 0.01 -0.02 -0.04 7.15 7.16 1xa3A1 TYR 58 HE2 0.06 0.03 -0.06 -0.04 6.85 6.84 1xa3A1 PRO 59 HA -0.20 -0.01 0.25 -0.51 4.44 3.96 1xa3A1 PRO 59 HB2 0.07 0.11 -0.22 -0.04 2.28 2.21 1xa3A1 PRO 59 HB3 0.04 -0.03 -0.12 -0.04 2.02 1.87 1xa3A1 PRO 59 HG2 0.10 0.31 -0.10 -0.04 2.03 2.30 1xa3A1 PRO 59 HG3 0.11 0.13 -0.08 -0.04 2.03 2.15 1xa3A1 PRO 59 HD2 0.11 0.04 -0.57 -0.04 3.68 3.22 1xa3A1 PRO 59 HD3 0.20 -0.05 -0.01 -0.04 3.65 3.75 1xa3A1 GLN 60 H 0.06 0.41 -0.41 -0.55 8.47 7.98 1xa3A1 GLN 60 HA 0.12 0.05 0.43 -0.75 4.36 4.21 1xa3A1 GLN 60 HB2 0.13 0.11 0.04 -0.04 2.15 2.39 1xa3A1 GLN 60 HB3 0.24 -0.04 -0.01 -0.04 2.02 2.16 1xa3A1 GLN 60 HG2 0.07 -0.01 -0.01 -0.04 2.40 2.41 1xa3A1 GLN 60 HG3 0.02 -0.01 0.04 -0.04 2.39 2.40 1xa3A1 GLN 60 HE21 0.05 -0.03 -0.02 -0.04 6.97 6.93 1xa3A1 GLN 60 HE22 0.04 0.07 -0.02 -0.04 7.69 7.75 1xa3A1 LEU 61 H 0.04 0.35 -0.17 -0.55 8.37 8.04 1xa3A1 LEU 61 HA 0.05 0.15 0.64 -0.75 4.35 4.44 1xa3A1 LEU 61 HB2 0.27 -0.02 0.03 -0.04 1.64 1.88 1xa3A1 LEU 61 HB3 -0.06 0.04 0.18 -0.04 1.64 1.76 1xa3A1 LEU 61 HG -0.09 0.01 -0.37 -0.04 1.64 1.15 1xa3A1 LEU 61 HD13 -0.06 0.02 -0.03 -0.04 0.93 0.82 1xa3A1 LEU 61 HD23 0.18 -0.03 -0.01 -0.04 0.89 0.98 1xa3A1 SER 62 H -0.41 0.35 0.06 -0.55 8.46 7.91 1xa3A1 SER 62 HA -0.23 0.13 0.11 -0.75 4.49 3.74 1xa3A1 SER 62 HB2 -0.22 -0.00 0.03 -0.04 3.95 3.72 1xa3A1 SER 62 HB3 -1.15 -0.06 -0.02 -0.04 3.93 2.66 1xa3A1 ARG 63 H -0.20 0.31 -0.53 -0.55 8.46 7.49 1xa3A1 ARG 63 HA -0.35 0.18 0.74 -0.75 4.34 4.16 1xa3A1 ARG 63 HB2 -0.16 0.13 -0.02 -0.04 1.90 1.81 1xa3A1 ARG 63 HB3 -0.44 -0.00 0.07 -0.04 1.80 1.39 1xa3A1 ARG 63 HG2 -0.41 -0.14 -0.47 -0.04 1.67 0.61 1xa3A1 ARG 63 HG3 -0.55 -0.13 -0.11 -0.04 1.67 0.84 1xa3A1 ARG 63 HD2 -2.80 -0.00 -0.04 -0.04 3.22 0.34 1xa3A1 ARG 63 HD3 -0.79 0.23 -0.02 -0.04 3.22 2.60 1xa3A1 ARG 64 H -0.20 0.25 -0.25 -0.55 8.46 7.70 1xa3A1 ARG 64 HA -0.20 -0.02 0.58 -0.75 4.34 3.94 1xa3A1 ARG 64 HB2 -0.47 0.06 0.27 -0.04 1.90 1.71 1xa3A1 ARG 64 HB3 -0.30 0.20 0.23 -0.04 1.80 1.89 1xa3A1 ARG 64 HG2 -0.32 0.18 0.08 -0.04 1.67 1.57 1xa3A1 ARG 64 HG3 -0.36 -0.02 -0.14 -0.04 1.67 1.10 1xa3A1 ARG 64 HD2 -1.07 -0.10 -0.01 -0.04 3.22 2.00 1xa3A1 ARG 64 HD3 -0.88 -0.02 0.07 -0.04 3.22 2.36 1xa3A1 ASN 65 H -0.49 0.48 0.26 -0.55 8.53 8.23 1xa3A1 ASN 65 HA -1.11 -0.10 0.40 -0.75 4.76 3.19 1xa3A1 ASN 65 HB2 -0.10 0.15 -0.36 -0.04 2.88 2.53 1xa3A1 ASN 65 HB3 0.24 0.09 0.20 -0.04 2.79 3.28 1xa3A1 ASN 65 HD21 0.16 0.40 0.35 -0.04 7.03 7.90 1xa3A1 ASN 65 HD22 0.31 0.34 0.02 -0.04 7.74 8.36 1xa3A1 LEU 66 H -0.21 0.17 -0.38 -0.55 8.37 7.40 1xa3A1 LEU 66 HA 0.09 0.23 0.98 -0.75 4.35 4.89 1xa3A1 LEU 66 HB2 0.10 0.13 -0.12 -0.04 1.64 1.71 1xa3A1 LEU 66 HB3 0.26 -0.06 -0.09 -0.04 1.64 1.70 1xa3A1 LEU 66 HG -0.07 0.28 -0.42 -0.04 1.64 1.39 1xa3A1 LEU 66 HD13 -0.15 -0.03 -0.07 -0.04 0.93 0.63 1xa3A1 LEU 66 HD23 0.18 -0.01 -0.21 -0.04 0.89 0.81 1xa3A1 HIS 67 H 0.26 0.68 0.38 -0.55 8.41 9.19 1xa3A1 HIS 67 HA 0.12 0.10 0.84 -0.75 4.63 4.93 1xa3A1 HIS 67 HB2 0.12 0.03 0.10 -0.04 3.26 3.47 1xa3A1 HIS 67 HB3 0.09 -0.07 -0.00 -0.04 3.20 3.18 1xa3A1 HIS 67 HD2 0.19 -0.09 -0.00 -0.04 6.97 7.03 1xa3A1 HIS 67 HE1 0.31 0.06 -0.05 -0.04 7.75 8.02 1xa3A1 ALA 68 H 0.11 0.22 0.18 -0.55 8.40 8.37 1xa3A1 ALA 68 HA -0.05 0.24 0.84 -0.75 4.34 4.62 1xa3A1 ALA 68 HB3 -0.14 -0.02 0.04 -0.04 1.41 1.25 1xa3A1 LEU 69 H -0.14 0.80 0.33 -0.55 8.37 8.82 1xa3A1 LEU 69 HA -0.09 0.05 0.71 -0.75 4.35 4.27 1xa3A1 LEU 69 HB2 -0.04 0.06 -0.16 -0.04 1.64 1.46 1xa3A1 LEU 69 HB3 -0.06 0.05 -0.04 -0.04 1.64 1.55 1xa3A1 LEU 69 HG -0.09 -0.07 -0.28 -0.04 1.64 1.15 1xa3A1 LEU 69 HD13 -0.09 -0.02 -0.06 -0.04 0.93 0.71 1xa3A1 LEU 69 HD23 -0.03 0.01 -0.14 -0.04 0.89 0.70 1xa3A1 SER 70 H -0.13 0.23 0.16 -0.55 8.46 8.18 1xa3A1 SER 70 HA -0.14 0.33 1.01 -0.75 4.49 4.93 1xa3A1 SER 70 HB2 -0.12 -0.12 -0.01 -0.04 3.95 3.66 1xa3A1 SER 70 HB3 -0.19 0.11 0.25 -0.04 3.93 4.06 1xa3A1 LEU 71 H -0.16 0.64 0.12 -0.55 8.37 8.42 1xa3A1 LEU 71 HA -0.15 0.22 0.84 -0.75 4.35 4.51 1xa3A1 LEU 71 HB2 -0.13 0.01 -0.41 -0.04 1.64 1.07 1xa3A1 LEU 71 HB3 -0.12 -0.01 -0.13 -0.04 1.64 1.34 1xa3A1 LEU 71 HG -0.13 -0.02 -0.40 -0.04 1.64 1.04 1xa3A1 LEU 71 HD13 -0.15 0.05 0.04 -0.04 0.93 0.83 1xa3A1 LEU 71 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.63 1xa3A1 ASN 72 H -0.14 0.71 0.22 -0.55 8.53 8.77 1xa3A1 ASN 72 HA -0.15 0.06 0.84 -0.75 4.76 4.75 1xa3A1 ASN 72 HB2 -0.13 0.06 0.19 -0.04 2.88 2.96 1xa3A1 ASN 72 HB3 -0.09 0.03 0.32 -0.04 2.79 3.00 1xa3A1 ASN 72 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 1xa3A1 ASN 72 HD22 -0.05 0.12 0.07 -0.04 7.74 7.84 1xa3A1 ILE 73 H -0.36 0.25 0.00 -0.55 8.25 7.59 1xa3A1 ILE 73 HA -0.28 0.24 0.06 -0.75 4.18 3.45 1xa3A1 ILE 73 HB -1.30 0.06 0.02 -0.04 1.89 0.63 1xa3A1 ILE 73 HG12 -1.00 -0.09 -0.03 -0.04 1.49 0.34 1xa3A1 ILE 73 HG13 -2.21 0.02 -0.35 -0.04 1.21 -1.38 1xa3A1 ILE 73 HG23 -0.38 0.06 -0.12 -0.04 0.93 0.45 1xa3A1 ILE 73 HD13 -0.87 0.01 -0.08 -0.04 0.88 -0.10 1xa3A1 PHE 74 H -0.16 -0.03 -0.38 -0.55 8.34 7.22 1xa3A1 PHE 74 HA -0.14 0.28 0.75 -0.75 4.62 4.76 1xa3A1 PHE 74 HB2 -0.13 -0.07 0.00 -0.04 3.15 2.91 1xa3A1 PHE 74 HB3 -0.12 0.11 0.06 -0.04 3.06 3.07 1xa3A1 PHE 74 HD2 -0.22 0.03 -0.06 -0.04 7.28 7.00 1xa3A1 PHE 74 HE2 -0.66 -0.01 -0.07 -0.04 7.38 6.60 1xa3A1 PHE 74 HZ -1.53 -0.01 -0.10 -0.04 7.32 5.63 1xa3A1 LYS 75 H -0.02 0.18 -0.21 -0.55 8.42 7.81 1xa3A1 LYS 75 HA 0.03 0.19 0.75 -0.75 4.32 4.54 1xa3A1 LYS 75 HB2 0.03 -0.01 -0.07 -0.04 1.87 1.78 1xa3A1 LYS 75 HB3 -0.01 -0.00 0.09 -0.04 1.79 1.83 1xa3A1 LYS 75 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.35 1xa3A1 LYS 75 HG3 0.01 0.03 -0.01 -0.04 1.46 1.45 1xa3A1 LYS 75 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.63 1xa3A1 LYS 75 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.54 1xa3A1 LYS 75 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 1xa3A1 LYS 75 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1xa3A1 ASP 76 H 0.01 0.23 0.16 -0.55 8.40 8.26 1xa3A1 ASP 76 HA 0.01 0.10 0.37 -0.75 4.63 4.36 1xa3A1 ASP 76 HB2 -0.00 0.05 -0.14 -0.04 2.71 2.57 1xa3A1 ASP 76 HB3 0.00 0.01 0.17 -0.04 2.70 2.84 1xa3A1 GLU 77 H -0.00 0.15 0.20 -0.55 8.60 8.40 1xa3A1 GLU 77 HA 0.03 0.09 0.38 -0.75 4.29 4.03 1xa3A1 GLU 77 HB2 0.00 0.01 0.09 -0.04 2.09 2.16 1xa3A1 GLU 77 HB3 0.04 0.04 0.06 -0.04 1.99 2.09 1xa3A1 GLU 77 HG2 0.04 0.03 0.01 -0.04 2.34 2.38 1xa3A1 GLU 77 HG3 0.03 0.02 -0.00 -0.04 2.34 2.34 1xa3A1 GLY 78 H -0.03 0.21 -0.00 -0.55 8.43 8.05 1xa3A1 GLY 78 HA2 -0.09 0.01 0.52 -0.51 4.01 3.94 1xa3A1 GLY 78 HA3 -0.08 0.28 0.40 -0.51 4.01 4.10 1xa3A1 ARG 79 H -0.03 0.26 -0.59 -0.55 8.46 7.54 1xa3A1 ARG 79 HA -0.04 0.26 0.36 -0.75 4.34 4.17 1xa3A1 ARG 79 HB2 -0.02 -0.18 -0.73 -0.04 1.90 0.94 1xa3A1 ARG 79 HB3 0.00 0.11 -0.23 -0.04 1.80 1.64 1xa3A1 ARG 79 HG2 0.01 -0.04 -0.24 -0.04 1.67 1.36 1xa3A1 ARG 79 HG3 0.00 0.12 -0.04 -0.04 1.67 1.72 1xa3A1 ARG 79 HD2 0.04 0.20 -0.08 -0.04 3.22 3.34 1xa3A1 ARG 79 HD3 0.03 -0.09 -0.10 -0.04 3.22 3.02 1xa3A1 GLU 80 H 0.01 0.29 -0.26 -0.55 8.60 8.08 1xa3A1 GLU 80 HA -0.01 0.07 0.38 -0.75 4.29 3.97 1xa3A1 GLU 80 HB2 0.03 -0.02 0.04 -0.04 2.09 2.09 1xa3A1 GLU 80 HB3 0.06 0.04 0.13 -0.04 1.99 2.17 1xa3A1 GLU 80 HG2 0.10 0.05 -0.20 -0.04 2.34 2.25 1xa3A1 GLU 80 HG3 0.05 0.02 -0.01 -0.04 2.34 2.36 1xa3A1 ALA 81 H 0.00 0.39 -0.31 -0.55 8.40 7.94 1xa3A1 ALA 81 HA 0.14 0.07 0.37 -0.75 4.34 4.16 1xa3A1 ALA 81 HB3 -0.24 0.01 0.04 -0.04 1.41 1.17 1xa3A1 PHE 82 H 0.04 0.51 -0.17 -0.55 8.34 8.16 1xa3A1 PHE 82 HA -0.16 0.00 0.41 -0.75 4.62 4.11 1xa3A1 PHE 82 HB2 -0.21 -0.10 0.05 -0.04 3.15 2.85 1xa3A1 PHE 82 HB3 -0.22 0.13 0.17 -0.04 3.06 3.10 1xa3A1 PHE 82 HD2 -0.23 0.03 -0.07 -0.04 7.28 6.96 1xa3A1 PHE 82 HE2 -0.35 -0.03 -0.13 -0.04 7.38 6.83 1xa3A1 PHE 82 HZ -1.42 -0.03 -0.14 -0.04 7.32 5.68 1xa3A1 LEU 83 H -0.14 0.53 -0.20 -0.55 8.37 8.01 1xa3A1 LEU 83 HA -0.67 0.03 0.30 -0.75 4.35 3.26 1xa3A1 LEU 83 HB2 -0.47 0.02 0.05 -0.04 1.64 1.20 1xa3A1 LEU 83 HB3 -1.47 -0.00 0.01 -0.04 1.64 0.13 1xa3A1 LEU 83 HG -0.07 0.10 -0.01 -0.04 1.64 1.62 1xa3A1 LEU 83 HD13 -0.09 -0.03 -0.10 -0.04 0.93 0.67 1xa3A1 LEU 83 HD23 -0.19 -0.01 -0.14 -0.04 0.89 0.51 1xa3A1 LYS 84 H -0.14 0.33 -0.30 -0.55 8.42 7.76 1xa3A1 LYS 84 HA -0.01 0.03 0.53 -0.75 4.32 4.11 1xa3A1 LYS 84 HB2 0.04 -0.06 0.09 -0.04 1.87 1.90 1xa3A1 LYS 84 HB3 0.07 0.05 0.12 -0.04 1.79 1.98 1xa3A1 LYS 84 HG2 0.09 -0.03 -0.03 -0.04 1.46 1.45 1xa3A1 LYS 84 HG3 0.02 0.05 -0.20 -0.04 1.46 1.28 1xa3A1 LYS 84 HD2 0.02 0.02 0.07 -0.04 1.69 1.76 1xa3A1 LYS 84 HD3 -0.01 -0.13 0.01 -0.04 1.68 1.51 1xa3A1 LYS 84 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1xa3A1 LYS 84 HE3 -0.02 -0.09 0.02 -0.04 2.99 2.86 1xa3A1 LEU 85 H -0.15 0.44 -0.21 -0.55 8.37 7.90 1xa3A1 LEU 85 HA -0.08 0.00 0.25 -0.75 4.35 3.77 1xa3A1 LEU 85 HB2 -0.09 -0.05 0.02 -0.04 1.64 1.48 1xa3A1 LEU 85 HB3 -0.25 0.17 0.13 -0.04 1.64 1.65 1xa3A1 LEU 85 HG -0.13 0.00 -0.02 -0.04 1.64 1.46 1xa3A1 LEU 85 HD13 -0.05 -0.00 -0.06 -0.04 0.93 0.77 1xa3A1 LEU 85 HD23 -0.02 -0.04 -0.08 -0.04 0.89 0.71 1xa3A1 GLU 87 HA 0.01 0.04 0.27 -0.75 4.29 3.86 1xa3A1 GLU 87 HB2 -0.01 0.08 0.01 -0.04 2.09 2.14 1xa3A1 GLU 87 HB3 0.01 -0.11 0.12 -0.04 1.99 1.96 1xa3A1 GLU 87 HG2 0.10 0.12 0.23 -0.04 2.34 2.75 1xa3A1 GLU 87 HG3 0.06 0.21 0.26 -0.04 2.34 2.84 1xa3A1 THR 88 H -0.05 0.49 0.16 -0.55 8.28 8.33 1xa3A1 THR 88 HA -0.02 0.14 0.93 -0.75 4.39 4.69 1xa3A1 THR 88 HB -0.03 -0.08 0.21 -0.04 4.32 4.39 1xa3A1 THR 88 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.05 1xa3A1 THR 89 H -0.05 0.23 -0.04 -0.55 8.28 7.87 1xa3A1 THR 89 HA -0.03 0.07 0.77 -0.75 4.39 4.45 1xa3A1 THR 89 HB -0.08 0.00 -0.15 -0.04 4.32 4.05 1xa3A1 THR 89 HG23 0.01 -0.06 -0.28 -0.04 1.22 0.85 1xa3A1 ASP 90 H -0.02 0.44 0.32 -0.55 8.40 8.59 1xa3A1 ASP 90 HA 0.01 0.12 0.65 -0.75 4.63 4.66 1xa3A1 ASP 90 HB2 -0.03 0.08 0.21 -0.04 2.71 2.92 1xa3A1 ASP 90 HB3 0.00 -0.04 0.07 -0.04 2.70 2.69 1xa3A1 ILE 91 H -0.04 0.42 0.28 -0.55 8.25 8.36 1xa3A1 ILE 91 HA 0.02 0.26 1.05 -0.75 4.18 4.75 1xa3A1 ILE 91 HB -0.29 -0.02 0.06 -0.04 1.89 1.59 1xa3A1 ILE 91 HG12 0.01 0.03 -0.06 -0.04 1.49 1.42 1xa3A1 ILE 91 HG13 -0.03 -0.06 -0.49 -0.04 1.21 0.59 1xa3A1 ILE 91 HG23 -0.16 -0.02 -0.24 -0.04 0.93 0.47 1xa3A1 ILE 91 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.65 1xa3A1 PHE 92 H 0.08 0.81 0.37 -0.55 8.34 9.05 1xa3A1 PHE 92 HA -0.03 0.31 1.09 -0.75 4.62 5.23 1xa3A1 PHE 92 HB2 -0.05 0.06 -0.10 -0.04 3.15 3.02 1xa3A1 PHE 92 HB3 -0.09 -0.04 0.10 -0.04 3.06 2.99 1xa3A1 PHE 92 HD2 -0.05 0.02 -0.10 -0.04 7.28 7.10 1xa3A1 PHE 92 HE2 -0.16 -0.07 -0.19 -0.04 7.38 6.92 1xa3A1 PHE 92 HZ 0.07 -0.10 -0.11 -0.04 7.32 7.15 1xa3A1 ILE 93 H -0.28 0.69 0.43 -0.55 8.25 8.55 1xa3A1 ILE 93 HA -0.37 0.14 1.05 -0.75 4.18 4.25 1xa3A1 ILE 93 HB -0.07 -0.01 0.11 -0.04 1.89 1.88 1xa3A1 ILE 93 HG12 -0.05 -0.03 -0.12 -0.04 1.49 1.25 1xa3A1 ILE 93 HG13 -0.13 -0.04 -0.35 -0.04 1.21 0.64 1xa3A1 ILE 93 HG23 -0.13 -0.02 -0.13 -0.04 0.93 0.61 1xa3A1 ILE 93 HD13 -0.00 0.01 -0.25 -0.04 0.88 0.60 1xa3A1 GLU 94 H -0.47 0.74 0.44 -0.55 8.60 8.76 1xa3A1 GLU 94 HA -0.24 0.34 1.05 -0.75 4.29 4.69 1xa3A1 GLU 94 HB2 -0.29 -0.01 0.08 -0.04 2.09 1.82 1xa3A1 GLU 94 HB3 -0.99 0.04 -0.11 -0.04 1.99 0.89 1xa3A1 GLU 94 HG2 -1.23 0.00 -0.08 -0.04 2.34 0.99 1xa3A1 GLU 94 HG3 -0.72 0.09 0.09 -0.04 2.34 1.77 1xa3A1 ALA 95 H 0.01 0.59 0.42 -0.55 8.40 8.87 1xa3A1 ALA 95 HA -0.01 0.39 1.19 -0.75 4.34 5.16 1xa3A1 ALA 95 HB3 -0.01 -0.05 0.19 -0.04 1.41 1.50 1xa3A1 SER 96 H 0.06 0.59 0.36 -0.55 8.46 8.92 1xa3A1 SER 96 HA 0.09 0.05 0.55 -0.75 4.49 4.43 1xa3A1 SER 96 HB2 0.16 -0.10 0.12 -0.04 3.95 4.10 1xa3A1 SER 96 HB3 0.28 0.15 -0.13 -0.04 3.93 4.19 1xa3A1 LYS 97 H 0.07 0.14 0.10 -0.55 8.42 8.18 1xa3A1 LYS 97 HA 0.07 0.03 0.60 -0.75 4.32 4.27 1xa3A1 LYS 97 HB2 0.04 -0.06 0.17 -0.04 1.87 1.98 1xa3A1 LYS 97 HB3 0.04 0.22 -0.10 -0.04 1.79 1.91 1xa3A1 LYS 97 HG2 0.04 0.00 -0.11 -0.04 1.46 1.36 1xa3A1 LYS 97 HG3 0.02 -0.12 0.03 -0.04 1.46 1.36 1xa3A1 LYS 97 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.61 1xa3A1 LYS 97 HD3 0.02 -0.05 0.02 -0.04 1.68 1.64 1xa3A1 LYS 97 HE2 0.01 -0.07 0.03 -0.04 2.99 2.92 1xa3A1 LYS 97 HE3 0.02 0.39 0.01 -0.04 2.99 3.37 1xa3A1 GLY 98 H 0.09 0.09 0.27 -0.55 8.43 8.33 1xa3A1 GLY 98 HA2 0.08 0.17 0.33 -0.51 4.01 4.09 1xa3A1 GLY 98 HA3 0.07 0.23 0.43 -0.51 4.01 4.23 1xa3A1 PRO 99 HA 0.05 0.05 0.44 -0.51 4.44 4.46 1xa3A1 PRO 99 HB2 0.04 -0.10 0.22 -0.04 2.28 2.40 1xa3A1 PRO 99 HB3 0.02 0.12 0.16 -0.04 2.02 2.28 1xa3A1 PRO 99 HG2 0.04 -0.02 0.02 -0.04 2.03 2.03 1xa3A1 PRO 99 HG3 0.06 0.17 0.08 -0.04 2.03 2.30 1xa3A1 PRO 99 HD2 0.05 0.16 0.06 -0.04 3.68 3.90 1xa3A1 PRO 99 HD3 0.06 0.19 0.12 -0.04 3.65 3.97 1xa3A1 ALA 100 H 0.13 0.54 -0.60 -0.55 8.40 7.91 1xa3A1 ALA 100 HA 0.02 0.08 0.30 -0.75 4.34 3.99 1xa3A1 ALA 100 HB3 0.07 0.04 -0.02 -0.04 1.41 1.45 1xa3A1 PHE 101 H 0.46 0.14 -0.19 -0.55 8.34 8.21 1xa3A1 PHE 101 HA 0.15 0.07 0.30 -0.75 4.62 4.38 1xa3A1 PHE 101 HB2 0.24 -0.07 0.03 -0.04 3.15 3.32 1xa3A1 PHE 101 HB3 0.23 0.36 -0.02 -0.04 3.06 3.59 1xa3A1 PHE 101 HD2 0.23 -0.02 -0.08 -0.04 7.28 7.37 1xa3A1 PHE 101 HE2 0.10 0.03 -0.11 -0.04 7.38 7.36 1xa3A1 PHE 101 HZ 0.24 0.01 -0.06 -0.04 7.32 7.46 1xa3A1 ALA 102 H 0.19 0.07 -0.32 -0.55 8.40 7.80 1xa3A1 ALA 102 HA 0.11 -0.02 0.03 -0.75 4.34 3.71 1xa3A1 ALA 102 HB3 0.06 0.03 0.03 -0.04 1.41 1.49 1xa3A1 ARG 103 H 0.04 0.45 -0.14 -0.55 8.46 8.26 1xa3A1 ARG 103 HA 0.01 0.01 0.38 -0.75 4.34 3.98 1xa3A1 ARG 103 HB2 -0.03 0.10 0.10 -0.04 1.90 2.02 1xa3A1 ARG 103 HB3 -0.03 -0.04 -0.02 -0.04 1.80 1.67 1xa3A1 ARG 103 HG2 0.01 -0.05 0.01 -0.04 1.67 1.60 1xa3A1 ARG 103 HG3 0.02 0.16 -0.03 -0.04 1.67 1.78 1xa3A1 ARG 103 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1xa3A1 ARG 103 HD3 0.00 -0.03 -0.05 -0.04 3.22 3.10 1xa3A1 ARG 104 H -0.08 0.46 -0.33 -0.55 8.46 7.95 1xa3A1 ARG 104 HA -0.12 0.06 0.63 -0.75 4.34 4.16 1xa3A1 ARG 104 HB2 -0.37 0.08 0.07 -0.04 1.90 1.63 1xa3A1 ARG 104 HB3 -0.42 -0.06 0.11 -0.04 1.80 1.40 1xa3A1 ARG 104 HG2 -0.47 -0.05 0.00 -0.04 1.67 1.11 1xa3A1 ARG 104 HG3 -0.33 0.05 -0.02 -0.04 1.67 1.33 1xa3A1 ARG 104 HD2 -1.15 -0.00 -0.18 -0.04 3.22 1.85 1xa3A1 ARG 104 HD3 -2.12 -0.06 -0.06 -0.04 3.22 0.94 1xa3A1 GLY 105 H 0.03 0.48 -0.42 -0.55 8.43 7.98 1xa3A1 GLY 105 HA2 0.05 -0.02 0.28 -0.51 4.01 3.81 1xa3A1 GLY 105 HA3 0.06 0.14 0.70 -0.51 4.01 4.40 1xa3A1 ILE 106 H 0.14 0.60 -0.13 -0.55 8.25 8.31 1xa3A1 ILE 106 HA 0.14 0.17 0.91 -0.75 4.18 4.65 1xa3A1 ILE 106 HB 0.38 -0.09 0.05 -0.04 1.89 2.19 1xa3A1 ILE 106 HG12 0.13 0.08 -0.26 -0.04 1.49 1.40 1xa3A1 ILE 106 HG13 0.22 0.01 -0.25 -0.04 1.21 1.14 1xa3A1 ILE 106 HG23 0.29 0.00 -0.14 -0.04 0.93 1.05 1xa3A1 ILE 106 HD13 -0.08 0.02 -0.08 -0.04 0.88 0.70 1xa3A1 THR 107 H 0.10 0.22 -0.12 -0.55 8.28 7.93 1xa3A1 THR 107 HA 0.09 0.08 0.50 -0.75 4.39 4.30 1xa3A1 THR 107 HB 0.04 -0.06 0.11 -0.04 4.32 4.37 1xa3A1 THR 107 HG23 0.06 0.04 -0.02 -0.04 1.22 1.26 1xa3A1 ASP 108 H -0.06 0.15 0.10 -0.55 8.40 8.05 1xa3A1 ASP 108 HA -0.41 0.17 0.38 -0.75 4.63 4.02 1xa3A1 ASP 108 HB2 -0.31 -0.05 0.05 -0.04 2.71 2.36 1xa3A1 ASP 108 HB3 -1.68 0.13 -0.03 -0.04 2.70 1.08 1xa3A1 GLU 109 H 0.01 -0.00 -0.26 -0.55 8.60 7.80 1xa3A1 GLU 109 HA 0.35 0.14 0.30 -0.75 4.29 4.33 1xa3A1 GLU 109 HB2 0.10 -0.09 0.03 -0.04 2.09 2.09 1xa3A1 GLU 109 HB3 0.14 0.08 -0.05 -0.04 1.99 2.12 1xa3A1 GLU 109 HG2 0.13 0.03 -0.01 -0.04 2.34 2.44 1xa3A1 GLU 109 HG3 0.25 0.08 -0.02 -0.04 2.34 2.61 1xa3A1 VAL 110 H 0.06 -0.00 -0.31 -0.55 8.24 7.43 1xa3A1 VAL 110 HA 0.12 0.06 0.38 -0.75 4.13 3.94 1xa3A1 VAL 110 HB 0.08 0.07 0.11 -0.04 2.12 2.34 1xa3A1 VAL 110 HG13 0.11 0.04 -0.11 -0.04 0.97 0.97 1xa3A1 VAL 110 HG23 0.08 0.02 0.06 -0.04 0.95 1.08 1xa3A1 LEU 111 H -0.03 0.34 -0.24 -0.55 8.37 7.88 1xa3A1 LEU 111 HA -0.02 0.08 0.33 -0.75 4.35 3.99 1xa3A1 LEU 111 HB2 -0.36 0.03 0.09 -0.04 1.64 1.36 1xa3A1 LEU 111 HB3 -0.18 0.07 -0.08 -0.04 1.64 1.41 1xa3A1 LEU 111 HG 0.01 0.01 -0.12 -0.04 1.64 1.50 1xa3A1 LEU 111 HD13 -0.01 -0.03 -0.16 -0.04 0.93 0.69 1xa3A1 LEU 111 HD23 -0.11 0.01 -0.12 -0.04 0.89 0.63 1xa3A1 TRP 112 H 0.05 0.49 -0.21 -0.55 7.97 7.75 1xa3A1 TRP 112 HA 0.03 0.30 0.19 -0.75 4.62 4.39 1xa3A1 TRP 112 HB2 0.04 -0.02 0.04 -0.04 3.23 3.25 1xa3A1 TRP 112 HB3 0.02 -0.05 -0.01 -0.04 3.23 3.16 1xa3A1 TRP 112 HD1 0.03 0.25 0.04 -0.04 7.22 7.50 1xa3A1 TRP 112 HE1 0.05 0.43 -0.01 -0.04 10.20 10.62 1xa3A1 TRP 112 HE3 0.05 -0.05 -0.24 -0.04 7.59 7.31 1xa3A1 TRP 112 HZ2 0.07 -0.11 -0.59 -0.04 7.44 6.77 1xa3A1 TRP 112 HZ3 0.05 -0.09 -0.12 -0.04 7.13 6.93 1xa3A1 TRP 112 HH2 0.06 -0.08 -0.09 -0.04 7.19 7.04 1xa3A1 GLN 113 H 0.18 0.33 -0.41 -0.55 8.47 8.02 1xa3A1 GLN 113 HA 0.05 -0.03 0.48 -0.75 4.36 4.11 1xa3A1 GLN 113 HB2 0.09 0.18 0.18 -0.04 2.15 2.56 1xa3A1 GLN 113 HB3 -0.10 -0.06 0.01 -0.04 2.02 1.83 1xa3A1 GLN 113 HG2 0.02 -0.06 0.03 -0.04 2.40 2.35 1xa3A1 GLN 113 HG3 0.10 0.06 0.00 -0.04 2.39 2.51 1xa3A1 GLN 113 HE21 0.06 -0.08 -0.07 -0.04 6.97 6.83 1xa3A1 GLN 113 HE22 0.06 -0.01 -0.06 -0.04 7.69 7.64 1xa3A1 HIS 114 H 0.18 0.32 -0.27 -0.55 8.41 8.08 1xa3A1 HIS 114 HA -0.00 0.01 0.64 -0.75 4.63 4.53 1xa3A1 HIS 114 HB2 -0.06 0.06 0.19 -0.04 3.26 3.41 1xa3A1 HIS 114 HB3 -0.07 0.24 0.15 -0.04 3.20 3.47 1xa3A1 HIS 114 HD2 -0.00 0.22 0.02 -0.04 6.97 7.16 1xa3A1 HIS 114 HE1 -0.01 -0.09 -0.08 -0.04 7.75 7.52 1xa3A1 ASN 115 H 0.15 0.34 -0.07 -0.55 8.53 8.41 1xa3A1 ASN 115 HA 0.06 0.14 0.61 -0.75 4.76 4.82 1xa3A1 ASN 115 HB2 0.04 0.20 -0.11 -0.04 2.88 2.97 1xa3A1 ASN 115 HB3 0.08 -0.08 0.08 -0.04 2.79 2.83 1xa3A1 ASN 115 HD21 0.03 -0.04 -0.13 -0.04 7.03 6.85 1xa3A1 ASN 115 HD22 0.02 0.09 -0.08 -0.04 7.74 7.72 1xa3A1 PRO 116 HA 0.08 0.03 0.57 -0.51 4.44 4.61 1xa3A1 PRO 116 HB2 -0.08 0.01 0.10 -0.04 2.28 2.27 1xa3A1 PRO 116 HB3 -0.02 0.01 0.15 -0.04 2.02 2.11 1xa3A1 PRO 116 HG2 -0.01 0.04 0.09 -0.04 2.03 2.10 1xa3A1 PRO 116 HG3 -0.01 -0.01 0.08 -0.04 2.03 2.05 1xa3A1 PRO 116 HD2 0.03 0.12 0.18 -0.04 3.68 3.97 1xa3A1 PRO 116 HD3 0.04 0.25 -0.00 -0.04 3.65 3.89 1xa3A1 LYS 117 H 0.06 0.12 -0.33 -0.55 8.42 7.71 1xa3A1 LYS 117 HA -0.01 0.10 0.53 -0.75 4.32 4.19 1xa3A1 LYS 117 HB2 0.03 0.06 -0.06 -0.04 1.87 1.87 1xa3A1 LYS 117 HB3 0.02 -0.03 0.00 -0.04 1.79 1.75 1xa3A1 LYS 117 HG2 -0.02 0.22 -0.01 -0.04 1.46 1.62 1xa3A1 LYS 117 HG3 -0.00 -0.06 0.01 -0.04 1.46 1.37 1xa3A1 LYS 117 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.66 1xa3A1 LYS 117 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.57 1xa3A1 LYS 117 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1xa3A1 LYS 117 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.95 1xa3A1 LEU 118 H 0.28 0.43 -0.35 -0.55 8.37 8.19 1xa3A1 LEU 118 HA 0.13 0.18 0.17 -0.75 4.35 4.07 1xa3A1 LEU 118 HB2 0.15 0.12 0.03 -0.04 1.64 1.89 1xa3A1 LEU 118 HB3 0.29 -0.11 -0.04 -0.04 1.64 1.74 1xa3A1 LEU 118 HG 0.11 -0.04 -0.47 -0.04 1.64 1.20 1xa3A1 LEU 118 HD13 0.04 0.04 -0.34 -0.04 0.93 0.62 1xa3A1 LEU 118 HD23 -0.07 -0.03 -0.18 -0.04 0.89 0.57 1xa3A1 VAL 119 H 0.11 0.59 0.34 -0.55 8.24 8.74 1xa3A1 VAL 119 HA 0.21 0.05 0.95 -0.75 4.13 4.59 1xa3A1 VAL 119 HB 0.07 0.06 0.30 -0.04 2.12 2.51 1xa3A1 VAL 119 HG13 0.09 -0.02 -0.11 -0.04 0.97 0.89 1xa3A1 VAL 119 HG23 0.10 0.04 -0.06 -0.04 0.95 0.98 1xa3A1 ILE 120 H 0.16 0.70 0.33 -0.55 8.25 8.88 1xa3A1 ILE 120 HA -0.02 0.32 0.95 -0.75 4.18 4.68 1xa3A1 ILE 120 HB -0.01 -0.10 0.31 -0.04 1.89 2.05 1xa3A1 ILE 120 HG12 -0.04 0.01 -0.15 -0.04 1.49 1.27 1xa3A1 ILE 120 HG13 0.03 0.08 -0.39 -0.04 1.21 0.88 1xa3A1 ILE 120 HG23 -0.35 -0.04 -0.14 -0.04 0.93 0.36 1xa3A1 ILE 120 HD13 -0.66 -0.03 -0.06 -0.04 0.88 0.09 1xa3A1 ALA 121 H -0.21 0.72 0.41 -0.55 8.40 8.77 1xa3A1 ALA 121 HA -0.01 0.09 1.05 -0.75 4.34 4.72 1xa3A1 ALA 121 HB3 -0.05 -0.00 0.07 -0.04 1.41 1.39 1xa3A1 HIS 122 H 0.10 0.81 0.37 -0.55 8.41 9.14 1xa3A1 HIS 122 HA -0.14 0.27 1.07 -0.75 4.63 5.08 1xa3A1 HIS 122 HB2 -0.01 0.00 0.27 -0.04 3.26 3.49 1xa3A1 HIS 122 HB3 -0.02 -0.04 -0.02 -0.04 3.20 3.08 1xa3A1 HIS 122 HD2 -0.02 0.03 -0.11 -0.04 6.97 6.82 1xa3A1 HIS 122 HE1 -0.05 -0.01 -0.09 -0.04 7.75 7.56 1xa3A1 LEU 123 H -0.03 0.76 0.45 -0.55 8.37 9.00 1xa3A1 LEU 123 HA 0.01 0.30 1.00 -0.75 4.35 4.90 1xa3A1 LEU 123 HB2 -0.04 0.05 -0.01 -0.04 1.64 1.59 1xa3A1 LEU 123 HB3 -0.04 -0.14 0.19 -0.04 1.64 1.61 1xa3A1 LEU 123 HG -0.02 0.09 -0.03 -0.04 1.64 1.63 1xa3A1 LEU 123 HD13 -0.04 -0.03 -0.31 -0.04 0.93 0.51 1xa3A1 LEU 123 HD23 -0.04 -0.02 -0.16 -0.04 0.89 0.63 1xa3A1 SER 124 H 0.01 0.68 0.40 -0.55 8.46 9.01 1xa3A1 SER 124 HA 0.02 0.25 0.97 -0.75 4.49 4.97 1xa3A1 SER 124 HB2 0.08 -0.17 0.33 -0.04 3.95 4.15 1xa3A1 SER 124 HB3 0.06 0.13 -0.08 -0.04 3.93 4.00 1xa3A1 GLY 125 H 0.05 0.21 0.24 -0.55 8.43 8.38 1xa3A1 GLY 125 HA2 -0.17 0.06 0.52 -0.51 4.01 3.91 1xa3A1 GLY 125 HA3 -0.17 0.09 0.37 -0.51 4.01 3.79 1xa3A1 PHE 126 H 0.18 0.02 0.02 -0.55 8.34 8.01 1xa3A1 PHE 126 HA 0.32 0.26 0.82 -0.75 4.62 5.26 1xa3A1 PHE 126 HB2 0.01 0.13 -0.07 -0.04 3.15 3.18 1xa3A1 PHE 126 HB3 -0.01 -0.07 -0.01 -0.04 3.06 2.92 1xa3A1 PHE 126 HD2 -0.44 0.00 -0.07 -0.04 7.28 6.74 1xa3A1 PHE 126 HE2 -1.22 0.09 -0.07 -0.04 7.38 6.14 1xa3A1 PHE 126 HZ -0.27 -0.05 -0.04 -0.04 7.32 6.92 1xa3A1 GLY 127 H 0.10 -0.07 -0.12 -0.55 8.43 7.79 1xa3A1 GLY 127 HA2 0.03 0.01 0.16 -0.51 4.01 3.70 1xa3A1 GLY 127 HA3 0.01 0.28 0.78 -0.51 4.01 4.57 1xa3A1 GLN 128 H 0.05 0.15 0.09 -0.55 8.47 8.22 1xa3A1 GLN 128 HA 0.05 0.08 0.53 -0.75 4.36 4.27 1xa3A1 GLN 128 HB2 0.12 0.02 0.03 -0.04 2.15 2.28 1xa3A1 GLN 128 HB3 0.02 -0.00 0.02 -0.04 2.02 2.01 1xa3A1 GLN 128 HG2 0.01 -0.03 -0.05 -0.04 2.40 2.29 1xa3A1 GLN 128 HG3 -0.18 0.04 -0.06 -0.04 2.39 2.14 1xa3A1 GLN 128 HE21 0.06 0.21 -0.35 -0.04 6.97 6.85 1xa3A1 GLN 128 HE22 0.05 -0.06 -0.37 -0.04 7.69 7.27 1xa3A1 TYR 129 H -0.05 0.24 -0.03 -0.55 8.29 7.90 1xa3A1 TYR 129 HA 0.05 0.13 0.49 -0.75 4.56 4.47 1xa3A1 TYR 129 HB2 0.04 -0.01 0.10 -0.04 3.06 3.15 1xa3A1 TYR 129 HB3 0.03 0.03 -0.17 -0.04 2.98 2.82 1xa3A1 TYR 129 HD2 0.04 -0.05 -0.10 -0.04 7.15 7.00 1xa3A1 TYR 129 HE2 0.05 0.01 -0.04 -0.04 6.85 6.83 1xa3A1 GLY 130 H 0.19 0.28 0.09 -0.55 8.43 8.45 1xa3A1 GLY 130 HA2 0.02 0.06 0.30 -0.51 4.01 3.88 1xa3A1 GLY 130 HA3 -0.03 0.15 0.64 -0.51 4.01 4.25 1xa3A1 THR 131 H 0.08 0.15 0.12 -0.55 8.28 8.08 1xa3A1 THR 131 HA 0.07 0.24 0.77 -0.75 4.39 4.72 1xa3A1 THR 131 HB 0.08 -0.06 0.17 -0.04 4.32 4.47 1xa3A1 THR 131 HG23 0.11 0.05 0.02 -0.04 1.22 1.36 1xa3A1 GLU 132 H 0.03 0.20 0.17 -0.55 8.60 8.45 1xa3A1 GLU 132 HA -0.00 0.14 0.54 -0.75 4.29 4.21 1xa3A1 GLU 132 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 1xa3A1 GLU 132 HB3 -0.02 0.06 0.02 -0.04 1.99 2.00 1xa3A1 GLU 132 HG2 0.02 -0.02 0.08 -0.04 2.34 2.38 1xa3A1 GLU 132 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1xa3A1 GLU 133 H -0.03 0.02 -0.15 -0.55 8.60 7.89 1xa3A1 GLU 133 HA -0.19 0.12 0.26 -0.75 4.29 3.73 1xa3A1 GLU 133 HB2 -0.14 -0.01 0.07 -0.04 2.09 1.96 1xa3A1 GLU 133 HB3 -0.25 -0.03 0.02 -0.04 1.99 1.69 1xa3A1 GLU 133 HG2 -0.84 0.05 -0.17 -0.04 2.34 1.33 1xa3A1 GLU 133 HG3 -0.31 0.01 0.02 -0.04 2.34 2.02 1xa3A1 TYR 134 H -0.01 -0.01 -0.31 -0.55 8.29 7.42 1xa3A1 TYR 134 HA -0.48 0.25 0.82 -0.75 4.56 4.40 1xa3A1 TYR 134 HB2 -0.19 -0.05 0.03 -0.04 3.06 2.81 1xa3A1 TYR 134 HB3 -0.75 0.07 -0.01 -0.04 2.98 2.25 1xa3A1 TYR 134 HD2 -0.43 -0.05 -0.02 -0.04 7.15 6.61 1xa3A1 TYR 134 HE2 0.05 0.01 -0.03 -0.04 6.85 6.84 1xa3A1 THR 135 H -0.01 0.35 -0.10 -0.55 8.28 7.97 1xa3A1 THR 135 HA 0.08 0.08 -0.05 -0.75 4.39 3.74 1xa3A1 THR 135 HB 0.03 0.03 -0.11 -0.04 4.32 4.22 1xa3A1 THR 135 HG23 0.06 0.02 -0.40 -0.04 1.22 0.86 1xa3A1 ASN 136 H -0.06 0.13 -0.40 -0.55 8.53 7.66 1xa3A1 ASN 136 HA 0.03 0.21 0.62 -0.75 4.76 4.86 1xa3A1 ASN 136 HB2 -0.03 0.03 -0.01 -0.04 2.88 2.82 1xa3A1 ASN 136 HB3 -0.00 -0.01 0.09 -0.04 2.79 2.82 1xa3A1 ASN 136 HD21 0.01 -0.02 -0.10 -0.04 7.03 6.89 1xa3A1 ASN 136 HD22 -0.01 0.05 -0.04 -0.04 7.74 7.69 1xa3A1 LEU 137 H -0.11 0.40 -0.39 -0.55 8.37 7.73 1xa3A1 LEU 137 HA -0.04 0.08 0.42 -0.75 4.35 4.06 1xa3A1 LEU 137 HB2 -0.48 0.07 0.08 -0.04 1.64 1.27 1xa3A1 LEU 137 HB3 -0.07 -0.00 0.09 -0.04 1.64 1.62 1xa3A1 LEU 137 HG -0.33 -0.04 0.01 -0.04 1.64 1.24 1xa3A1 LEU 137 HD13 -0.50 -0.00 0.07 -0.04 0.93 0.46 1xa3A1 LEU 137 HD23 -0.14 -0.00 -0.02 -0.04 0.89 0.68 1xa3A1 PRO 138 HA 0.06 -0.00 0.48 -0.51 4.44 4.47 1xa3A1 PRO 138 HB2 0.30 -0.03 -0.05 -0.04 2.28 2.45 1xa3A1 PRO 138 HB3 0.17 0.02 0.07 -0.04 2.02 2.24 1xa3A1 PRO 138 HG2 0.12 0.02 0.07 -0.04 2.03 2.21 1xa3A1 PRO 138 HG3 0.09 0.06 0.10 -0.04 2.03 2.23 1xa3A1 PRO 138 HD2 0.05 0.09 0.21 -0.04 3.68 3.99 1xa3A1 PRO 138 HD3 0.03 0.20 0.21 -0.04 3.65 4.05 1xa3A1 ALA 139 H -0.06 0.14 0.17 -0.55 8.40 8.11 1xa3A1 ALA 139 HA -0.01 0.14 0.77 -0.75 4.34 4.49 1xa3A1 ALA 139 HB3 -0.07 -0.02 0.09 -0.04 1.41 1.37 1xa3A1 TYR 140 H 0.09 0.33 0.18 -0.55 8.29 8.33 1xa3A1 TYR 140 HA -0.02 0.15 0.53 -0.75 4.56 4.46 1xa3A1 TYR 140 HB2 0.03 0.02 0.02 -0.04 3.06 3.09 1xa3A1 TYR 140 HB3 0.02 -0.16 0.04 -0.04 2.98 2.83 1xa3A1 TYR 140 HD2 0.00 -0.04 -0.13 -0.04 7.15 6.93 1xa3A1 TYR 140 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.80 1xa3A1 ASN 141 H 0.10 0.19 0.13 -0.55 8.53 8.40 1xa3A1 ASN 141 HA 0.05 0.13 0.42 -0.75 4.76 4.61 1xa3A1 ASN 141 HB2 0.05 -0.03 0.11 -0.04 2.88 2.96 1xa3A1 ASN 141 HB3 0.11 0.04 0.20 -0.04 2.79 3.10 1xa3A1 ASN 141 HD21 0.23 0.13 -0.01 -0.04 7.03 7.34 1xa3A1 ASN 141 HD22 0.30 0.00 0.04 -0.04 7.74 8.04 1xa3A1 THR 142 H 0.16 0.10 -0.06 -0.55 8.28 7.93 1xa3A1 THR 142 HA 0.13 0.10 0.37 -0.75 4.39 4.24 1xa3A1 THR 142 HB 0.08 0.11 0.00 -0.04 4.32 4.47 1xa3A1 THR 142 HG23 0.13 0.01 0.06 -0.04 1.22 1.38 1xa3A1 ILE 143 H 0.14 0.01 -0.23 -0.55 8.25 7.62 1xa3A1 ILE 143 HA 0.13 0.08 0.49 -0.75 4.18 4.14 1xa3A1 ILE 143 HB 0.15 -0.06 0.16 -0.04 1.89 2.11 1xa3A1 ILE 143 HG12 0.13 0.06 0.03 -0.04 1.49 1.67 1xa3A1 ILE 143 HG13 0.10 -0.13 0.01 -0.04 1.21 1.14 1xa3A1 ILE 143 HG23 0.16 0.06 -0.07 -0.04 0.93 1.04 1xa3A1 ILE 143 HD13 0.21 0.02 -0.03 -0.04 0.88 1.03 1xa3A1 ALA 144 H 0.05 0.46 -0.04 -0.55 8.40 8.32 1xa3A1 ALA 144 HA -0.00 0.13 0.48 -0.75 4.34 4.20 1xa3A1 ALA 144 HB3 -0.02 0.00 0.11 -0.04 1.41 1.47 1xa3A1 GLN 145 H 0.10 0.42 -0.13 -0.55 8.47 8.31 1xa3A1 GLN 145 HA 0.14 0.10 0.48 -0.75 4.36 4.33 1xa3A1 GLN 145 HB2 0.14 0.11 0.19 -0.04 2.15 2.55 1xa3A1 GLN 145 HB3 0.21 -0.08 0.03 -0.04 2.02 2.14 1xa3A1 GLN 145 HG2 0.08 0.05 0.01 -0.04 2.40 2.50 1xa3A1 GLN 145 HG3 0.11 0.13 0.07 -0.04 2.39 2.66 1xa3A1 GLN 145 HE21 0.15 0.50 0.11 -0.04 6.97 7.68 1xa3A1 GLN 145 HE22 0.12 -0.25 -0.02 -0.04 7.69 7.49 1xa3A1 ALA 146 H 0.13 0.54 -0.04 -0.55 8.40 8.49 1xa3A1 ALA 146 HA 0.10 -0.05 0.44 -0.75 4.34 4.08 1xa3A1 ALA 146 HB3 0.13 0.02 0.16 -0.04 1.41 1.68 1xa3A1 PHE 147 H 0.25 0.48 -0.17 -0.55 8.34 8.35 1xa3A1 PHE 147 HA 0.02 0.03 0.28 -0.75 4.62 4.20 1xa3A1 PHE 147 HB2 0.07 -0.01 0.12 -0.04 3.15 3.30 1xa3A1 PHE 147 HB3 -0.04 0.09 0.10 -0.04 3.06 3.17 1xa3A1 PHE 147 HD2 -0.27 0.03 -0.02 -0.04 7.28 6.97 1xa3A1 PHE 147 HE2 -0.69 -0.03 -0.00 -0.04 7.38 6.62 1xa3A1 PHE 147 HZ -0.90 -0.08 0.00 -0.04 7.32 6.30 1xa3A1 SER 148 H 0.16 0.18 -0.29 -0.55 8.46 7.96 1xa3A1 SER 148 HA 0.14 0.17 0.75 -0.75 4.49 4.80 1xa3A1 SER 148 HB2 0.13 0.24 0.27 -0.04 3.95 4.55 1xa3A1 SER 148 HB3 0.19 0.01 0.24 -0.04 3.93 4.33 1xa3A1 GLY 149 H 0.05 0.21 -0.21 -0.55 8.43 7.94 1xa3A1 GLY 149 HA2 0.01 -0.05 0.33 -0.51 4.01 3.79 1xa3A1 GLY 149 HA3 0.02 0.20 0.59 -0.51 4.01 4.31 1xa3A1 TYR 150 H 0.21 0.14 -0.22 -0.55 8.29 7.86 1xa3A1 TYR 150 HA 0.03 0.24 0.65 -0.75 4.56 4.72 1xa3A1 TYR 150 HB2 0.03 0.16 0.06 -0.04 3.06 3.27 1xa3A1 TYR 150 HB3 0.05 -0.18 0.08 -0.04 2.98 2.89 1xa3A1 TYR 150 HD2 0.03 0.02 -0.07 -0.04 7.15 7.09 1xa3A1 TYR 150 HE2 0.04 0.00 -0.05 -0.04 6.85 6.81 1xa3A1 LEU 151 H 0.15 0.47 -0.04 -0.55 8.37 8.41 1xa3A1 LEU 151 HA 0.10 -0.02 0.34 -0.75 4.35 4.01 1xa3A1 LEU 151 HB2 0.12 -0.11 -0.27 -0.04 1.64 1.34 1xa3A1 LEU 151 HB3 0.07 0.07 -0.03 -0.04 1.64 1.71 1xa3A1 LEU 151 HG 0.09 -0.05 0.04 -0.04 1.64 1.68 1xa3A1 LEU 151 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.93 1xa3A1 LEU 151 HD23 0.04 0.03 -0.25 -0.04 0.89 0.66 1xa3A1 ILE 152 H 0.02 0.09 -0.26 -0.55 8.25 7.55 1xa3A1 ILE 152 HA -0.01 0.03 0.24 -0.75 4.18 3.68 1xa3A1 ILE 152 HB -0.01 -0.09 0.08 -0.04 1.89 1.83 1xa3A1 ILE 152 HG12 -0.05 -0.01 0.02 -0.04 1.49 1.41 1xa3A1 ILE 152 HG13 -0.04 0.08 0.08 -0.04 1.21 1.29 1xa3A1 ILE 152 HG23 -0.05 0.03 -0.10 -0.04 0.93 0.78 1xa3A1 ILE 152 HD13 -0.02 -0.02 0.03 -0.04 0.88 0.83 1xa3A1 GLN 153 H -0.07 0.18 -0.74 -0.55 8.47 7.29 1xa3A1 GLN 153 HA -0.07 0.16 0.67 -0.75 4.36 4.37 1xa3A1 GLN 153 HB2 -0.22 0.08 0.06 -0.04 2.15 2.03 1xa3A1 GLN 153 HB3 -0.10 -0.08 0.07 -0.04 2.02 1.87 1xa3A1 GLN 153 HG2 -0.05 0.02 -0.03 -0.04 2.40 2.30 1xa3A1 GLN 153 HG3 -0.07 0.15 0.03 -0.04 2.39 2.47 1xa3A1 GLN 153 HE21 0.01 0.22 0.13 -0.04 6.97 7.29 1xa3A1 GLN 153 HE22 -0.02 0.28 0.02 -0.04 7.69 7.93 1xa3A1 ASN 154 H -0.07 0.35 -0.11 -0.55 8.53 8.15 1xa3A1 ASN 154 HA -0.06 0.16 0.89 -0.75 4.76 4.99 1xa3A1 ASN 154 HB2 -0.01 0.03 0.12 -0.04 2.88 2.97 1xa3A1 ASN 154 HB3 0.00 -0.06 -0.07 -0.04 2.79 2.62 1xa3A1 ASN 154 HD21 -0.60 -0.05 -0.05 -0.04 7.03 6.28 1xa3A1 ASN 154 HD22 -0.32 0.44 -0.01 -0.04 7.74 7.81 1xa3A1 GLY 155 H -0.02 0.04 0.13 -0.55 8.43 8.03 1xa3A1 GLY 155 HA2 -0.02 -0.07 0.34 -0.51 4.01 3.74 1xa3A1 GLY 155 HA3 -0.02 0.24 0.88 -0.51 4.01 4.60 1xa3A1 ASP 156 H -0.02 0.47 0.25 -0.55 8.40 8.55 1xa3A1 ASP 156 HA -0.03 0.11 0.59 -0.75 4.63 4.55 1xa3A1 ASP 156 HB2 -0.03 0.05 0.11 -0.04 2.71 2.80 1xa3A1 ASP 156 HB3 -0.02 -0.09 -0.01 -0.04 2.70 2.53 1xa3A1 VAL 157 H -0.03 0.12 0.02 -0.55 8.24 7.81 1xa3A1 VAL 157 HA -0.03 0.11 0.32 -0.75 4.13 3.77 1xa3A1 VAL 157 HB -0.02 -0.14 0.08 -0.04 2.12 2.01 1xa3A1 VAL 157 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 1xa3A1 VAL 157 HG23 -0.03 0.04 -0.03 -0.04 0.95 0.89 1xa3A1 ASP 158 H -0.02 -0.01 -0.25 -0.55 8.40 7.57 1xa3A1 ASP 158 HA -0.02 0.30 0.94 -0.75 4.63 5.09 1xa3A1 ASP 158 HB2 -0.01 -0.05 0.03 -0.04 2.71 2.64 1xa3A1 ASP 158 HB3 -0.01 0.00 0.18 -0.04 2.70 2.82 1xa3A1 GLN 159 H -0.02 0.47 -0.43 -0.55 8.47 7.95 1xa3A1 GLN 159 HA -0.01 0.16 0.65 -0.75 4.36 4.41 1xa3A1 GLN 159 HB2 -0.02 0.01 -0.15 -0.04 2.15 1.96 1xa3A1 GLN 159 HB3 -0.02 -0.18 0.13 -0.04 2.02 1.91 1xa3A1 GLN 159 HG2 -0.02 -0.10 0.01 -0.04 2.40 2.25 1xa3A1 GLN 159 HG3 -0.02 0.12 -0.10 -0.04 2.39 2.36 1xa3A1 GLN 159 HE21 -0.01 -0.12 0.00 -0.04 6.97 6.81 1xa3A1 GLN 159 HE22 -0.01 0.55 -0.11 -0.04 7.69 8.08 1xa3A1 PRO 160 HA -0.01 0.51 0.51 -0.51 4.44 4.94 1xa3A1 PRO 160 HB2 0.01 -0.09 -0.01 -0.04 2.28 2.14 1xa3A1 PRO 160 HB3 -0.01 0.19 0.05 -0.04 2.02 2.21 1xa3A1 PRO 160 HG2 -0.00 -0.05 0.02 -0.04 2.03 1.95 1xa3A1 PRO 160 HG3 -0.01 0.10 0.02 -0.04 2.03 2.09 1xa3A1 PRO 160 HD2 -0.01 0.03 0.08 -0.04 3.68 3.75 1xa3A1 PRO 160 HD3 -0.01 0.15 -0.11 -0.04 3.65 3.64 1xa3A1 PRO 162 HA 0.13 -0.09 0.24 -0.51 4.44 4.21 1xa3A1 PRO 162 HB2 0.16 0.03 -0.15 -0.04 2.28 2.29 1xa3A1 PRO 162 HB3 0.14 -0.10 0.06 -0.04 2.02 2.08 1xa3A1 PRO 162 HG2 0.11 -0.05 0.03 -0.04 2.03 2.08 1xa3A1 PRO 162 HG3 0.10 -0.04 0.04 -0.04 2.03 2.09 1xa3A1 PRO 162 HD2 0.04 0.00 0.24 -0.04 3.68 3.92 1xa3A1 PRO 162 HD3 0.05 0.04 0.05 -0.04 3.65 3.74 1xa3A1 ALA 163 H 0.21 0.09 0.06 -0.55 8.40 8.22 1xa3A1 ALA 163 HA 0.13 0.16 0.72 -0.75 4.34 4.59 1xa3A1 ALA 163 HB3 0.25 0.02 0.04 -0.04 1.41 1.69 1xa3A1 PHE 164 H 0.13 0.37 0.16 -0.55 8.34 8.44 1xa3A1 PHE 164 HA -0.15 -0.21 0.76 -0.75 4.62 4.27 1xa3A1 PHE 164 HB2 -0.08 0.13 -0.24 -0.04 3.15 2.93 1xa3A1 PHE 164 HB3 -0.09 0.07 -0.00 -0.04 3.06 3.01 1xa3A1 PHE 164 HD2 -0.16 0.03 -0.09 -0.04 7.28 7.02 1xa3A1 PHE 164 HE2 -0.19 0.00 0.00 -0.04 7.38 7.16 1xa3A1 PHE 164 HZ -0.15 0.01 0.01 -0.04 7.32 7.15 1xa3A1 PRO 165 HA -2.32 -0.01 0.43 -0.51 4.44 2.02 1xa3A1 PRO 165 HB2 -0.89 0.02 0.00 -0.04 2.28 1.37 1xa3A1 PRO 165 HB3 -1.49 0.05 0.08 -0.04 2.02 0.61 1xa3A1 PRO 165 HG2 -0.39 0.05 0.12 -0.04 2.03 1.77 1xa3A1 PRO 165 HG3 -0.34 0.06 0.08 -0.04 2.03 1.79 1xa3A1 PRO 165 HD2 -0.27 0.12 0.29 -0.04 3.68 3.77 1xa3A1 PRO 165 HD3 -0.19 0.15 0.16 -0.04 3.65 3.73 1xa3A1 TYR 166 H -0.59 0.22 0.20 -0.55 8.29 7.57 1xa3A1 TYR 166 HA -0.04 -0.04 0.36 -0.75 4.56 4.09 1xa3A1 TYR 166 HB2 -0.09 0.21 -0.13 -0.04 3.06 3.02 1xa3A1 TYR 166 HB3 -0.11 -0.13 0.15 -0.04 2.98 2.85 1xa3A1 TYR 166 HD2 -0.09 0.02 -0.02 -0.04 7.15 7.02 1xa3A1 TYR 166 HE2 0.00 0.05 0.01 -0.04 6.85 6.88 1xa3A1 THR 167 H -0.01 0.20 -0.32 -0.55 8.28 7.60 1xa3A1 THR 167 HA 0.02 0.17 0.15 -0.75 4.39 3.97 1xa3A1 THR 167 HB 0.10 -0.03 -0.08 -0.04 4.32 4.26 1xa3A1 THR 167 HG23 0.09 0.04 -0.15 -0.04 1.22 1.15 1xa3A1 ALA 168 H 0.07 0.04 -0.26 -0.55 8.40 7.70 1xa3A1 ALA 168 HA 0.09 0.17 0.34 -0.75 4.34 4.20 1xa3A1 ALA 168 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1xa3A1 ASP 169 H -0.04 0.27 -0.18 -0.55 8.40 7.90 1xa3A1 ASP 169 HA -0.12 0.05 0.43 -0.75 4.63 4.23 1xa3A1 ASP 169 HB2 -0.36 0.27 0.16 -0.04 2.71 2.74 1xa3A1 ASP 169 HB3 -0.38 -0.06 0.01 -0.04 2.70 2.24 1xa3A1 TYR 170 H -0.16 0.31 -0.21 -0.55 8.29 7.68 1xa3A1 TYR 170 HA -0.55 0.08 0.38 -0.75 4.56 3.72 1xa3A1 TYR 170 HB2 -0.37 0.10 0.08 -0.04 3.06 2.82 1xa3A1 TYR 170 HB3 -0.53 0.05 -0.03 -0.04 2.98 2.43 1xa3A1 TYR 170 HD2 -1.18 0.06 -0.10 -0.04 7.15 5.89 1xa3A1 TYR 170 HE2 -0.24 0.05 -0.06 -0.04 6.85 6.55 1xa3A1 PHE 171 H 0.06 0.47 -0.05 -0.55 8.34 8.26 1xa3A1 PHE 171 HA 0.02 0.08 0.36 -0.75 4.62 4.31 1xa3A1 PHE 171 HB2 -0.09 -0.02 0.09 -0.04 3.15 3.09 1xa3A1 PHE 171 HB3 -0.06 0.02 -0.08 -0.04 3.06 2.90 1xa3A1 PHE 171 HD2 -0.09 -0.05 -0.08 -0.04 7.28 7.02 1xa3A1 PHE 171 HE2 -0.02 -0.01 -0.07 -0.04 7.38 7.23 1xa3A1 PHE 171 HZ 0.03 0.01 -0.07 -0.04 7.32 7.25 1xa3A1 SER 172 H 0.06 0.37 -0.36 -0.55 8.46 7.99 1xa3A1 SER 172 HA 0.03 0.04 0.29 -0.75 4.49 4.10 1xa3A1 SER 172 HB2 -0.03 -0.02 0.11 -0.04 3.95 3.96 1xa3A1 SER 172 HB3 -0.02 -0.05 -0.04 -0.04 3.93 3.78 1xa3A1 GLY 173 H 0.01 0.57 -0.06 -0.55 8.43 8.39 1xa3A1 GLY 173 HA2 0.03 -0.00 0.49 -0.51 4.01 4.02 1xa3A1 GLY 173 HA3 0.16 0.13 0.36 -0.51 4.01 4.14 1xa3A1 LEU 174 H 0.24 0.61 -0.13 -0.55 8.37 8.54 1xa3A1 LEU 174 HA 0.06 0.08 0.45 -0.75 4.35 4.18 1xa3A1 LEU 174 HB2 0.34 0.04 0.08 -0.04 1.64 2.06 1xa3A1 LEU 174 HB3 0.17 0.06 0.09 -0.04 1.64 1.91 1xa3A1 LEU 174 HG 0.10 -0.04 -0.16 -0.04 1.64 1.51 1xa3A1 LEU 174 HD13 0.05 0.00 0.00 -0.04 0.93 0.94 1xa3A1 LEU 174 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 1xa3A1 THR 175 H 0.10 0.57 -0.21 -0.55 8.28 8.20 1xa3A1 THR 175 HA 0.06 0.00 0.43 -0.75 4.39 4.13 1xa3A1 THR 175 HB 0.04 0.09 0.15 -0.04 4.32 4.56 1xa3A1 THR 175 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.10 1xa3A1 ALA 176 H 0.03 0.48 -0.22 -0.55 8.40 8.15 1xa3A1 ALA 176 HA 0.03 -0.06 0.36 -0.75 4.34 3.93 1xa3A1 ALA 176 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 1xa3A1 THR 177 H -0.01 0.50 -0.08 -0.55 8.28 8.14 1xa3A1 THR 177 HA 0.08 0.04 0.45 -0.75 4.39 4.20 1xa3A1 THR 177 HB -0.17 0.07 0.15 -0.04 4.32 4.33 1xa3A1 THR 177 HG23 -0.92 -0.00 -0.04 -0.04 1.22 0.22 1xa3A1 THR 178 H 0.01 0.57 -0.11 -0.55 8.28 8.19 1xa3A1 THR 178 HA 0.05 0.02 0.42 -0.75 4.39 4.13 1xa3A1 THR 178 HB 0.05 0.07 0.14 -0.04 4.32 4.54 1xa3A1 THR 178 HG23 0.06 -0.03 -0.04 -0.04 1.22 1.17 1xa3A1 ALA 179 H 0.05 0.73 -0.06 -0.55 8.40 8.58 1xa3A1 ALA 179 HA 0.06 -0.01 0.38 -0.75 4.34 4.02 1xa3A1 ALA 179 HB3 0.06 -0.00 0.06 -0.04 1.41 1.49 1xa3A1 ALA 180 H 0.11 0.65 -0.19 -0.55 8.40 8.42 1xa3A1 ALA 180 HA 0.11 -0.04 0.44 -0.75 4.34 4.10 1xa3A1 ALA 180 HB3 0.21 0.03 0.03 -0.04 1.41 1.63 1xa3A1 LEU 181 H 0.16 0.63 -0.13 -0.55 8.37 8.48 1xa3A1 LEU 181 HA 0.19 0.04 0.53 -0.75 4.35 4.35 1xa3A1 LEU 181 HB2 0.10 0.12 0.14 -0.04 1.64 1.96 1xa3A1 LEU 181 HB3 0.13 -0.07 0.00 -0.04 1.64 1.66 1xa3A1 LEU 181 HG 0.19 0.10 0.06 -0.04 1.64 1.94 1xa3A1 LEU 181 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 1xa3A1 LEU 181 HD23 0.28 -0.01 -0.02 -0.04 0.89 1.10 1xa3A1 ALA 182 H 0.09 0.48 -0.21 -0.55 8.40 8.22 1xa3A1 ALA 182 HA 0.08 0.02 0.54 -0.75 4.34 4.23 1xa3A1 ALA 182 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 1xa3A1 ALA 183 H 0.10 0.60 -0.07 -0.55 8.40 8.48 1xa3A1 ALA 183 HA 0.09 -0.03 0.34 -0.75 4.34 3.99 1xa3A1 ALA 183 HB3 0.10 0.03 0.07 -0.04 1.41 1.56 1xa3A1 LEU 184 H 0.11 0.51 -0.28 -0.55 8.37 8.16 1xa3A1 LEU 184 HA 0.07 0.05 0.44 -0.75 4.35 4.15 1xa3A1 LEU 184 HB2 0.10 0.07 0.10 -0.04 1.64 1.88 1xa3A1 LEU 184 HB3 0.12 0.13 0.15 -0.04 1.64 2.01 1xa3A1 LEU 184 HG 0.07 -0.05 -0.16 -0.04 1.64 1.46 1xa3A1 LEU 184 HD13 0.04 -0.00 0.01 -0.04 0.93 0.94 1xa3A1 LEU 184 HD23 0.11 -0.00 -0.04 -0.04 0.89 0.92 1xa3A1 HIS 185 H 0.17 0.47 -0.23 -0.55 8.41 8.28 1xa3A1 HIS 185 HA 0.03 0.01 0.48 -0.75 4.63 4.39 1xa3A1 HIS 185 HB2 0.04 0.03 0.16 -0.04 3.26 3.44 1xa3A1 HIS 185 HB3 0.03 0.20 0.20 -0.04 3.20 3.59 1xa3A1 HIS 185 HD2 0.02 0.01 0.03 -0.04 6.97 6.98 1xa3A1 HIS 185 HE1 0.01 -0.04 -0.05 -0.04 7.75 7.62 1xa3A1 LYS 186 H 0.10 0.39 -0.21 -0.55 8.42 8.15 1xa3A1 LYS 186 HA -0.03 -0.05 0.36 -0.75 4.32 3.85 1xa3A1 LYS 186 HB2 0.08 -0.05 0.10 -0.04 1.87 1.96 1xa3A1 LYS 186 HB3 0.05 0.26 0.17 -0.04 1.79 2.22 1xa3A1 LYS 186 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.43 1xa3A1 LYS 186 HG3 -0.01 0.00 -0.08 -0.04 1.46 1.34 1xa3A1 LYS 186 HD2 0.01 -0.04 0.07 -0.04 1.69 1.69 1xa3A1 LYS 186 HD3 0.05 -0.02 0.02 -0.04 1.68 1.68 1xa3A1 LYS 186 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1xa3A1 LYS 186 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 1xa3A1 VAL 187 H 0.01 0.51 -0.13 -0.55 8.24 8.08 1xa3A1 VAL 187 HA -0.02 -0.01 0.37 -0.75 4.13 3.72 1xa3A1 VAL 187 HB 0.01 0.16 0.17 -0.04 2.12 2.42 1xa3A1 VAL 187 HG13 -0.00 -0.02 -0.19 -0.04 0.97 0.72 1xa3A1 VAL 187 HG23 0.04 0.10 -0.08 -0.04 0.95 0.96 1xa3A1 ARG 188 H -0.06 0.55 -0.13 -0.55 8.46 8.27 1xa3A1 ARG 188 HA -0.05 0.01 0.39 -0.75 4.34 3.94 1xa3A1 ARG 188 HB2 -0.15 0.14 0.18 -0.04 1.90 2.03 1xa3A1 ARG 188 HB3 -0.07 -0.09 0.07 -0.04 1.80 1.66 1xa3A1 ARG 188 HG2 -0.01 0.22 0.07 -0.04 1.67 1.91 1xa3A1 ARG 188 HG3 -0.01 -0.06 0.02 -0.04 1.67 1.57 1xa3A1 ARG 188 HD2 -0.02 -0.05 0.03 -0.04 3.22 3.13 1xa3A1 ARG 188 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.09 1xa3A1 GLU 189 H -0.15 0.29 -0.40 -0.55 8.60 7.80 1xa3A1 GLU 189 HA -0.09 0.06 0.61 -0.75 4.29 4.10 1xa3A1 GLU 189 HB2 -0.11 0.08 0.14 -0.04 2.09 2.16 1xa3A1 GLU 189 HB3 -0.07 -0.10 0.03 -0.04 1.99 1.80 1xa3A1 GLU 189 HG2 -0.51 0.23 0.02 -0.04 2.34 2.04 1xa3A1 GLU 189 HG3 -0.23 -0.09 -0.03 -0.04 2.34 1.95 1xa3A1 THR 190 H -0.06 0.49 0.13 -0.55 8.28 8.29 1xa3A1 THR 190 HA -0.04 0.21 1.11 -0.75 4.39 4.92 1xa3A1 THR 190 HB -0.04 -0.07 0.14 -0.04 4.32 4.31 1xa3A1 THR 190 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.06 1xa3A1 GLY 191 H -0.05 0.59 0.21 -0.55 8.43 8.64 1xa3A1 GLY 191 HA2 -0.04 0.10 0.35 -0.51 4.01 3.92 1xa3A1 GLY 191 HA3 -0.04 0.02 0.53 -0.51 4.01 4.01 1xa3A1 LYS 192 H -0.06 0.04 -0.26 -0.55 8.42 7.59 1xa3A1 LYS 192 HA -0.14 0.20 0.85 -0.75 4.32 4.47 1xa3A1 LYS 192 HB2 -0.11 -0.03 -0.04 -0.04 1.87 1.65 1xa3A1 LYS 192 HB3 -0.10 -0.05 0.05 -0.04 1.79 1.65 1xa3A1 LYS 192 HG2 -0.28 0.23 -0.06 -0.04 1.46 1.32 1xa3A1 LYS 192 HG3 -0.27 -0.00 0.07 -0.04 1.46 1.21 1xa3A1 LYS 192 HD2 -0.12 -0.04 -0.01 -0.04 1.69 1.48 1xa3A1 LYS 192 HD3 -0.14 -0.03 -0.02 -0.04 1.68 1.45 1xa3A1 LYS 192 HE2 -0.32 -0.00 -0.02 -0.04 2.99 2.61 1xa3A1 LYS 192 HE3 -0.23 0.01 -0.00 -0.04 2.99 2.73 1xa3A1 GLY 193 H -0.22 0.49 0.30 -0.55 8.43 8.45 1xa3A1 GLY 193 HA2 0.06 0.15 0.24 -0.51 4.01 3.95 1xa3A1 GLY 193 HA3 0.08 0.15 -0.01 -0.51 4.01 3.73 1xa3A1 GLU 194 H 0.42 0.61 0.32 -0.55 8.60 9.41 1xa3A1 GLU 194 HA 0.25 0.06 0.80 -0.75 4.29 4.65 1xa3A1 GLU 194 HB2 0.10 0.15 -0.34 -0.04 2.09 1.97 1xa3A1 GLU 194 HB3 0.16 -0.05 -0.04 -0.04 1.99 2.02 1xa3A1 GLU 194 HG2 0.11 -0.03 -0.07 -0.04 2.34 2.31 1xa3A1 GLU 194 HG3 0.16 -0.02 -0.23 -0.04 2.34 2.21 1xa3A1 SER 195 H 0.37 0.19 0.18 -0.55 8.46 8.66 1xa3A1 SER 195 HA 0.21 0.32 0.91 -0.75 4.49 5.18 1xa3A1 SER 195 HB2 0.11 0.03 0.02 -0.04 3.95 4.07 1xa3A1 SER 195 HB3 0.32 -0.04 0.12 -0.04 3.93 4.29 1xa3A1 ILE 196 H 0.17 0.59 0.34 -0.55 8.25 8.79 1xa3A1 ILE 196 HA 0.12 0.13 0.82 -0.75 4.18 4.50 1xa3A1 ILE 196 HB 0.07 -0.09 0.21 -0.04 1.89 2.03 1xa3A1 ILE 196 HG12 0.10 0.03 -0.23 -0.04 1.49 1.36 1xa3A1 ILE 196 HG13 0.12 0.05 -0.28 -0.04 1.21 1.06 1xa3A1 ILE 196 HG23 0.07 0.00 -0.14 -0.04 0.93 0.81 1xa3A1 ILE 196 HD13 0.08 -0.00 -0.28 -0.04 0.88 0.64 1xa3A1 ASP 197 H 0.09 0.25 0.11 -0.55 8.40 8.30 1xa3A1 ASP 197 HA 0.09 0.16 0.78 -0.75 4.63 4.91 1xa3A1 ASP 197 HB2 0.10 0.02 0.01 -0.04 2.71 2.79 1xa3A1 ASP 197 HB3 0.11 0.06 0.22 -0.04 2.70 3.05 1xa3A1 ILE 198 H 0.05 0.71 0.22 -0.55 8.25 8.68 1xa3A1 ILE 198 HA -0.01 0.15 0.86 -0.75 4.18 4.43 1xa3A1 ILE 198 HB 0.01 -0.02 0.19 -0.04 1.89 2.03 1xa3A1 ILE 198 HG12 0.02 0.04 -0.14 -0.04 1.49 1.37 1xa3A1 ILE 198 HG13 0.03 -0.04 -0.26 -0.04 1.21 0.89 1xa3A1 ILE 198 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.82 1xa3A1 ILE 198 HD13 0.02 0.04 -0.13 -0.04 0.88 0.77 1xa3A1 ALA 199 H -0.08 0.27 0.02 -0.55 8.40 8.07 1xa3A1 ALA 199 HA -0.04 0.18 0.53 -0.75 4.34 4.26 1xa3A1 ALA 199 HB3 -0.16 0.02 -0.16 -0.04 1.41 1.07 1xa3A1 TYR 201 HA -0.02 -0.02 0.39 -0.75 4.56 4.15 1xa3A1 TYR 201 HB2 0.20 0.03 -0.03 -0.04 3.06 3.23 1xa3A1 TYR 201 HB3 -0.09 -0.03 0.15 -0.04 2.98 2.97 1xa3A1 TYR 201 HD2 -0.04 0.12 -0.03 -0.04 7.15 7.16 1xa3A1 TYR 201 HE2 0.08 0.07 -0.03 -0.04 6.85 6.93 1xa3A1 GLU 202 H -0.61 0.17 -0.79 -0.55 8.60 6.83 1xa3A1 GLU 202 HA -0.27 0.11 0.59 -0.75 4.29 3.96 1xa3A1 GLU 202 HB2 -0.31 -0.00 0.13 -0.04 2.09 1.87 1xa3A1 GLU 202 HB3 -0.20 -0.02 0.04 -0.04 1.99 1.76 1xa3A1 GLU 202 HG2 -0.41 0.04 -0.00 -0.04 2.34 1.92 1xa3A1 GLU 202 HG3 -1.41 -0.02 -0.08 -0.04 2.34 0.79 1xa3A1 VAL 203 H -0.15 0.41 0.11 -0.55 8.24 8.06 1xa3A1 VAL 203 HA -0.10 0.05 0.35 -0.75 4.13 3.67 1xa3A1 VAL 203 HB -0.08 0.01 -0.09 -0.04 2.12 1.92 1xa3A1 VAL 203 HG13 -0.07 -0.01 -0.17 -0.04 0.97 0.68 1xa3A1 VAL 203 HG23 -0.05 0.02 -0.01 -0.04 0.95 0.88 1xa3A1 LEU 205 HA 0.10 0.08 0.35 -0.75 4.35 4.13 1xa3A1 LEU 205 HB2 0.11 0.03 0.18 -0.04 1.64 1.92 1xa3A1 LEU 205 HB3 0.00 0.01 0.09 -0.04 1.64 1.70 1xa3A1 LEU 205 HG 0.11 -0.00 -0.26 -0.04 1.64 1.45 1xa3A1 LEU 205 HD13 0.20 0.00 0.01 -0.04 0.93 1.11 1xa3A1 LEU 205 HD23 0.06 -0.04 -0.03 -0.04 0.89 0.85 1xa3A1 ARG 206 H -0.05 0.44 -0.72 -0.55 8.46 7.58 1xa3A1 ARG 206 HA 0.01 -0.02 0.29 -0.75 4.34 3.87 1xa3A1 ARG 206 HB2 -0.03 -0.04 0.09 -0.04 1.90 1.88 1xa3A1 ARG 206 HB3 -0.08 0.18 0.19 -0.04 1.80 2.05 1xa3A1 ARG 206 HG2 -0.03 -0.07 0.06 -0.04 1.67 1.60 1xa3A1 ARG 206 HG3 -0.04 -0.02 0.12 -0.04 1.67 1.68 1xa3A1 ARG 206 HD2 0.01 0.04 0.12 -0.04 3.22 3.35 1xa3A1 ARG 206 HD3 -0.00 -0.03 0.04 -0.04 3.22 3.19 1xa3A1 GLY 208 HA2 0.13 -0.15 0.25 -0.51 4.01 3.73 1xa3A1 GLY 208 HA3 0.18 0.00 0.22 -0.51 4.01 3.90 1xa3A1 GLN 209 H 0.06 0.32 0.48 -0.55 8.47 8.78 1xa3A1 GLN 209 HA 0.05 0.14 0.44 -0.75 4.36 4.23 1xa3A1 GLN 209 HB2 0.03 0.05 0.16 -0.04 2.15 2.35 1xa3A1 GLN 209 HB3 0.04 -0.09 0.07 -0.04 2.02 2.00 1xa3A1 GLN 209 HG2 0.07 0.37 -0.07 -0.04 2.40 2.73 1xa3A1 GLN 209 HG3 0.08 -0.14 -0.01 -0.04 2.39 2.27 1xa3A1 GLN 209 HE21 0.28 -0.13 -0.11 -0.04 6.97 6.98 1xa3A1 GLN 209 HE22 0.14 0.56 -0.16 -0.04 7.69 8.19 1xa3A1 TYR 210 H 0.06 0.10 -0.10 -0.55 8.29 7.80 1xa3A1 TYR 210 HA -0.21 0.02 0.18 -0.75 4.56 3.80 1xa3A1 TYR 210 HB2 -0.22 -0.01 0.10 -0.04 3.06 2.88 1xa3A1 TYR 210 HB3 -0.53 -0.01 0.04 -0.04 2.98 2.43 1xa3A1 TYR 210 HD2 -1.36 0.03 -0.16 -0.04 7.15 5.61 1xa3A1 TYR 210 HE2 -0.29 -0.03 -0.04 -0.04 6.85 6.45 1xa3A1 PHE 211 H 0.02 0.09 -0.21 -0.55 8.34 7.68 1xa3A1 PHE 211 HA -0.06 0.18 0.73 -0.75 4.62 4.72 1xa3A1 PHE 211 HB2 -0.01 0.06 0.08 -0.04 3.15 3.24 1xa3A1 PHE 211 HB3 -0.02 0.12 0.16 -0.04 3.06 3.28 1xa3A1 PHE 211 HD2 -0.12 0.06 -0.00 -0.04 7.28 7.17 1xa3A1 PHE 211 HE2 -0.77 -0.04 -0.04 -0.04 7.38 6.49 1xa3A1 PHE 211 HZ -0.16 -0.09 -0.05 -0.04 7.32 6.98 1xa3A1 ASP 214 HA 0.03 -0.10 0.28 -0.75 4.63 4.08 1xa3A1 ASP 214 HB2 0.11 0.34 0.18 -0.04 2.71 3.29 1xa3A1 ASP 214 HB3 0.08 -0.20 -0.00 -0.04 2.70 2.54 1xa3A1 TYR 215 H 0.05 0.42 -0.41 -0.55 8.29 7.81 1xa3A1 TYR 215 HA -0.03 0.24 0.26 -0.75 4.56 4.27 1xa3A1 TYR 215 HB2 -0.11 0.03 -0.03 -0.04 3.06 2.91 1xa3A1 TYR 215 HB3 -0.32 0.02 -0.03 -0.04 2.98 2.61 1xa3A1 TYR 215 HD2 -0.24 0.00 -0.11 -0.04 7.15 6.76 1xa3A1 TYR 215 HE2 0.06 -0.04 -0.05 -0.04 6.85 6.78 1xa3A1 PHE 216 H -0.06 0.22 -0.20 -0.55 8.34 7.75 1xa3A1 PHE 216 HA -0.13 0.05 0.29 -0.75 4.62 4.08 1xa3A1 PHE 216 HB2 0.02 0.06 -0.04 -0.04 3.15 3.16 1xa3A1 PHE 216 HB3 0.00 -0.04 0.01 -0.04 3.06 2.99 1xa3A1 PHE 216 HD2 0.10 0.02 -0.04 -0.04 7.28 7.31 1xa3A1 PHE 216 HE2 0.10 0.02 -0.05 -0.04 7.38 7.41 1xa3A1 PHE 216 HZ 0.06 0.04 -0.04 -0.04 7.32 7.33 1xa3A1 ASN 217 H 0.01 0.24 -0.85 -0.55 8.53 7.38 1xa3A1 ASN 217 HA 0.00 0.17 0.90 -0.75 4.76 5.08 1xa3A1 ASN 217 HB2 0.03 0.05 0.06 -0.04 2.88 2.99 1xa3A1 ASN 217 HB3 0.01 -0.05 0.16 -0.04 2.79 2.88 1xa3A1 ASN 217 HD21 0.10 -0.00 -0.14 -0.04 7.03 6.95 1xa3A1 ASN 217 HD22 0.11 0.07 -0.13 -0.04 7.74 7.75 1xa3A1 GLY 218 H -0.12 0.35 -0.23 -0.55 8.43 7.89 1xa3A1 GLY 218 HA2 -0.07 -0.05 0.33 -0.51 4.01 3.71 1xa3A1 GLY 218 HA3 -0.03 0.03 0.34 -0.51 4.01 3.84 1xa3A1 GLY 219 H -0.02 0.36 -0.29 -0.55 8.43 7.93 1xa3A1 GLY 219 HA2 0.01 -0.01 0.49 -0.51 4.01 3.99 1xa3A1 GLY 219 HA3 0.03 -0.01 0.30 -0.51 4.01 3.82 1xa3A1 GLU 220 H 0.06 0.11 0.01 -0.55 8.60 8.23 1xa3A1 GLU 220 HA 0.11 0.23 0.66 -0.75 4.29 4.54 1xa3A1 GLU 220 HB2 0.04 -0.07 0.04 -0.04 2.09 2.06 1xa3A1 GLU 220 HB3 0.04 0.08 0.04 -0.04 1.99 2.11 1xa3A1 GLU 220 HG2 0.05 0.04 0.04 -0.04 2.34 2.43 1xa3A1 GLU 220 HG3 0.04 0.00 -0.05 -0.04 2.34 2.29 1xa3A1 CYS 222 HA -0.09 -0.08 0.20 -0.75 4.58 3.85 1xa3A1 CYS 222 HB2 -0.32 -0.06 0.21 -0.04 2.97 2.75 1xa3A1 CYS 222 HB3 -0.22 0.02 0.04 -0.04 2.97 2.77 1xa3A1 PRO 223 HA -0.06 0.04 0.59 -0.51 4.44 4.50 1xa3A1 PRO 223 HB2 -0.06 0.22 0.00 -0.04 2.28 2.39 1xa3A1 PRO 223 HB3 -0.05 -0.07 0.15 -0.04 2.02 2.01 1xa3A1 PRO 223 HG2 -0.07 0.07 0.10 -0.04 2.03 2.08 1xa3A1 PRO 223 HG3 -0.05 -0.04 0.09 -0.04 2.03 1.98 1xa3A1 PRO 223 HD2 -0.12 0.09 0.14 -0.04 3.68 3.74 1xa3A1 PRO 223 HD3 -0.07 0.06 0.15 -0.04 3.65 3.74 1xa3A1 ARG 224 H -0.05 0.04 0.06 -0.55 8.46 7.96 1xa3A1 ARG 224 HA -0.06 0.28 0.44 -0.75 4.34 4.25 1xa3A1 ARG 224 HB2 -0.04 -0.12 -0.24 -0.04 1.90 1.45 1xa3A1 ARG 224 HB3 -0.04 0.08 -0.42 -0.04 1.80 1.38 1xa3A1 ARG 224 HG2 -0.05 0.07 -0.35 -0.04 1.67 1.30 1xa3A1 ARG 224 HG3 -0.05 -0.04 -0.05 -0.04 1.67 1.49 1xa3A1 ARG 224 HD2 -0.03 -0.07 -0.62 -0.04 3.22 2.45 1xa3A1 ARG 224 HD3 -0.03 0.11 -0.20 -0.04 3.22 3.05 1xa3A1 SER 226 HA -0.03 -0.26 0.21 -0.75 4.49 3.65 1xa3A1 SER 226 HB2 -0.03 0.06 0.17 -0.04 3.95 4.11 1xa3A1 SER 226 HB3 -0.04 0.04 0.14 -0.04 3.93 4.03 1xa3A1 LYS 227 H -0.04 0.02 0.13 -0.55 8.42 7.98 1xa3A1 LYS 227 HA -0.04 -0.03 0.33 -0.75 4.32 3.82 1xa3A1 LYS 227 HB2 -0.05 0.18 -0.05 -0.04 1.87 1.92 1xa3A1 LYS 227 HB3 -0.02 -0.01 0.18 -0.04 1.79 1.89 1xa3A1 LYS 227 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 1xa3A1 LYS 227 HG3 -0.02 -0.08 -0.10 -0.04 1.46 1.21 1xa3A1 LYS 227 HD2 -0.01 0.05 -0.07 -0.04 1.69 1.62 1xa3A1 LYS 227 HD3 0.01 0.00 -0.01 -0.04 1.68 1.63 1xa3A1 LYS 227 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1xa3A1 LYS 227 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1xa3A1 GLY 228 H -0.05 0.13 -0.24 -0.55 8.43 7.73 1xa3A1 GLY 228 HA2 -0.04 -0.01 0.28 -0.51 4.01 3.73 1xa3A1 GLY 228 HA3 -0.07 0.05 0.46 -0.51 4.01 3.94 1xa3A1 LYS 229 H -0.08 0.52 -0.43 -0.55 8.42 7.87 1xa3A1 LYS 229 HA -0.06 0.00 0.97 -0.75 4.32 4.48 1xa3A1 LYS 229 HB2 -0.07 0.12 0.07 -0.04 1.87 1.94 1xa3A1 LYS 229 HB3 -0.04 -0.01 -0.00 -0.04 1.79 1.70 1xa3A1 LYS 229 HG2 -0.52 -0.02 -0.05 -0.04 1.46 0.82 1xa3A1 LYS 229 HG3 -0.27 0.12 -0.00 -0.04 1.46 1.26 1xa3A1 LYS 229 HD2 -0.11 0.01 0.00 -0.04 1.69 1.55 1xa3A1 LYS 229 HD3 -0.10 -0.12 -0.01 -0.04 1.68 1.41 1xa3A1 LYS 229 HE2 -1.02 0.04 -0.00 -0.04 2.99 1.97 1xa3A1 LYS 229 HE3 -0.23 0.00 0.02 -0.04 2.99 2.74 1xa3A1 ASP 230 H 0.06 0.57 0.34 -0.55 8.40 8.83 1xa3A1 ASP 230 HA 0.05 0.08 0.30 -0.75 4.63 4.30 1xa3A1 ASP 230 HB2 0.13 0.06 0.11 -0.04 2.71 2.97 1xa3A1 ASP 230 HB3 0.16 0.12 0.21 -0.04 2.70 3.16 1xa3A1 PRO 231 HA -0.04 0.15 0.30 -0.51 4.44 4.34 1xa3A1 PRO 231 HB2 -0.16 -0.02 -0.00 -0.04 2.28 2.07 1xa3A1 PRO 231 HB3 -0.09 0.14 -0.10 -0.04 2.02 1.93 1xa3A1 PRO 231 HG2 -0.29 -0.07 0.06 -0.04 2.03 1.69 1xa3A1 PRO 231 HG3 -0.12 0.17 0.10 -0.04 2.03 2.14 1xa3A1 PRO 231 HD2 0.02 -0.03 0.19 -0.04 3.68 3.82 1xa3A1 PRO 231 HD3 -0.02 0.19 0.14 -0.04 3.65 3.92 1xa3A1 TYR 232 H 0.03 -0.04 -0.30 -0.55 8.29 7.43 1xa3A1 TYR 232 HA -0.24 0.09 0.80 -0.75 4.56 4.46 1xa3A1 TYR 232 HB2 -0.60 0.09 -0.10 -0.04 3.06 2.41 1xa3A1 TYR 232 HB3 -0.44 0.00 0.01 -0.04 2.98 2.52 1xa3A1 TYR 232 HD2 -1.24 0.04 -0.11 -0.04 7.15 5.80 1xa3A1 TYR 232 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.78 1xa3A1 TYR 233 H 0.16 0.09 -0.05 -0.55 8.29 7.94 1xa3A1 TYR 233 HA 0.00 0.26 1.10 -0.75 4.56 5.16 1xa3A1 TYR 233 HB2 0.07 -0.05 0.10 -0.04 3.06 3.14 1xa3A1 TYR 233 HB3 0.03 0.10 -0.03 -0.04 2.98 3.04 1xa3A1 TYR 233 HD2 -0.02 0.03 -0.13 -0.04 7.15 6.98 1xa3A1 TYR 233 HE2 -0.17 0.02 -0.09 -0.04 6.85 6.57 1xa3A1 ALA 234 H 0.13 0.42 0.23 -0.55 8.40 8.63 1xa3A1 ALA 234 HA 0.13 0.10 0.45 -0.75 4.34 4.26 1xa3A1 ALA 234 HB3 0.12 -0.02 0.03 -0.04 1.41 1.49 1xa3A1 GLY 235 H 0.23 0.15 0.15 -0.55 8.43 8.41 1xa3A1 GLY 235 HA2 0.14 0.02 0.27 -0.51 4.01 3.94 1xa3A1 GLY 235 HA3 0.08 0.06 0.40 -0.51 4.01 4.04 1xa3A1 CYS 236 H 0.21 0.26 -0.18 -0.55 8.50 8.25 1xa3A1 CYS 236 HA 0.13 0.18 0.95 -0.75 4.58 5.10 1xa3A1 CYS 236 HB2 0.15 0.08 0.06 -0.04 2.97 3.22 1xa3A1 CYS 236 HB3 0.07 -0.02 0.01 -0.04 2.97 3.00 1xa3A1 GLY 237 H 0.17 0.22 0.22 -0.55 8.43 8.49 1xa3A1 GLY 237 HA2 0.09 -0.00 0.38 -0.51 4.01 3.96 1xa3A1 GLY 237 HA3 0.08 0.20 1.09 -0.51 4.01 4.87 1xa3A1 LEU 238 H -0.02 0.53 0.11 -0.55 8.37 8.44 1xa3A1 LEU 238 HA 0.13 0.15 0.68 -0.75 4.35 4.56 1xa3A1 LEU 238 HB2 -0.02 -0.06 0.11 -0.04 1.64 1.63 1xa3A1 LEU 238 HB3 -0.06 0.10 0.15 -0.04 1.64 1.78 1xa3A1 LEU 238 HG 0.06 0.03 -0.23 -0.04 1.64 1.47 1xa3A1 LEU 238 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.83 1xa3A1 LEU 238 HD23 -0.25 0.01 -0.07 -0.04 0.89 0.55 1xa3A1 TYR 239 H 0.29 0.70 0.44 -0.55 8.29 9.17 1xa3A1 TYR 239 HA 0.12 0.15 0.76 -0.75 4.56 4.84 1xa3A1 TYR 239 HB2 0.14 -0.02 -0.09 -0.04 3.06 3.05 1xa3A1 TYR 239 HB3 0.13 0.02 -0.06 -0.04 2.98 3.03 1xa3A1 TYR 239 HD2 0.12 0.05 -0.33 -0.04 7.15 6.94 1xa3A1 TYR 239 HE2 0.09 -0.06 -0.36 -0.04 6.85 6.48 1xa3A1 LYS 240 H 0.21 0.20 0.13 -0.55 8.42 8.40 1xa3A1 LYS 240 HA 0.02 0.11 0.92 -0.75 4.32 4.62 1xa3A1 LYS 240 HB2 0.09 -0.04 0.01 -0.04 1.87 1.89 1xa3A1 LYS 240 HB3 0.03 0.02 0.10 -0.04 1.79 1.90 1xa3A1 LYS 240 HG2 -0.13 0.21 -0.05 -0.04 1.46 1.45 1xa3A1 LYS 240 HG3 -0.41 -0.07 -0.03 -0.04 1.46 0.91 1xa3A1 LYS 240 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 1xa3A1 LYS 240 HD3 -0.04 0.00 -0.03 -0.04 1.68 1.57 1xa3A1 LYS 240 HE2 -0.33 -0.04 -0.05 -0.04 2.99 2.53 1xa3A1 LYS 240 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 1xa3A1 CYS 241 H -0.03 0.66 0.32 -0.55 8.50 8.90 1xa3A1 CYS 241 HA -0.01 0.40 0.67 -0.75 4.58 4.88 1xa3A1 CYS 241 HB2 -0.04 -0.11 0.02 -0.04 2.97 2.80 1xa3A1 CYS 241 HB3 -0.06 0.06 0.13 -0.04 2.97 3.06 1xa3A1 ALA 242 H -0.08 0.76 0.24 -0.55 8.40 8.77 1xa3A1 ALA 242 HA -0.08 0.19 0.44 -0.75 4.34 4.14 1xa3A1 ALA 242 HB3 -0.09 -0.04 -0.14 -0.04 1.41 1.10 1xa3A1 ASP 243 H -0.07 -0.05 -0.15 -0.55 8.40 7.58 1xa3A1 ASP 243 HA -0.07 0.28 0.80 -0.75 4.63 4.89 1xa3A1 ASP 243 HB2 -0.04 0.04 0.19 -0.04 2.71 2.85 1xa3A1 ASP 243 HB3 -0.05 0.04 -0.04 -0.04 2.70 2.60 1xa3A1 GLY 244 H -0.13 0.37 -0.18 -0.55 8.43 7.94 1xa3A1 GLY 244 HA2 -0.26 0.06 0.20 -0.51 4.01 3.51 1xa3A1 GLY 244 HA3 -0.07 0.15 0.91 -0.51 4.01 4.49 1xa3A1 TYR 245 H 0.09 0.16 0.24 -0.55 8.29 8.22 1xa3A1 TYR 245 HA 0.05 0.30 0.92 -0.75 4.56 5.07 1xa3A1 TYR 245 HB2 0.03 -0.06 0.15 -0.04 3.06 3.13 1xa3A1 TYR 245 HB3 0.04 0.12 0.07 -0.04 2.98 3.17 1xa3A1 TYR 245 HD2 0.02 0.07 -0.05 -0.04 7.15 7.15 1xa3A1 TYR 245 HE2 -0.00 0.00 -0.05 -0.04 6.85 6.76 1xa3A1 ILE 246 H 0.23 0.71 0.44 -0.55 8.25 9.08 1xa3A1 ILE 246 HA 0.13 0.07 0.91 -0.75 4.18 4.53 1xa3A1 ILE 246 HB 0.12 0.12 0.04 -0.04 1.89 2.12 1xa3A1 ILE 246 HG12 0.18 -0.02 -0.12 -0.04 1.49 1.48 1xa3A1 ILE 246 HG13 0.23 0.01 -0.37 -0.04 1.21 1.04 1xa3A1 ILE 246 HG23 0.06 -0.04 -0.25 -0.04 0.93 0.65 1xa3A1 ILE 246 HD13 0.11 0.01 -0.17 -0.04 0.88 0.79 1xa3A1 VAL 247 H 0.12 0.60 0.22 -0.55 8.24 8.64 1xa3A1 VAL 247 HA 0.20 0.44 0.76 -0.75 4.13 4.78 1xa3A1 VAL 247 HB 0.10 0.06 0.06 -0.04 2.12 2.30 1xa3A1 VAL 247 HG13 0.07 -0.02 -0.18 -0.04 0.97 0.80 1xa3A1 VAL 247 HG23 0.08 0.01 -0.02 -0.04 0.95 0.98 1xa3A1 GLU 249 HA 0.01 -0.13 0.35 -0.75 4.29 3.76 1xa3A1 GLU 249 HB2 -0.03 -0.03 0.17 -0.04 2.09 2.16 1xa3A1 GLU 249 HB3 -0.04 -0.03 -0.02 -0.04 1.99 1.86 1xa3A1 GLU 249 HG2 0.02 -0.02 -0.04 -0.04 2.34 2.26 1xa3A1 GLU 249 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.24 1xa3A1 LEU 250 H -0.02 0.36 0.05 -0.55 8.37 8.21 1xa3A1 LEU 250 HA -0.16 0.04 0.55 -0.75 4.35 4.03 1xa3A1 LEU 250 HB2 -0.10 0.08 0.13 -0.04 1.64 1.71 1xa3A1 LEU 250 HB3 -0.01 0.02 0.21 -0.04 1.64 1.82 1xa3A1 LEU 250 HG -0.09 -0.05 -0.21 -0.04 1.64 1.25 1xa3A1 LEU 250 HD13 -0.21 0.02 -0.17 -0.04 0.93 0.53 1xa3A1 LEU 250 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 1xa3A1 VAL 251 H -0.11 0.41 0.28 -0.55 8.24 8.27 1xa3A1 VAL 251 HA -0.06 0.28 1.03 -0.75 4.13 4.63 1xa3A1 VAL 251 HB -0.07 0.02 0.10 -0.04 2.12 2.13 1xa3A1 VAL 251 HG13 -0.06 -0.02 -0.06 -0.04 0.97 0.79 1xa3A1 VAL 251 HG23 -0.08 -0.02 -0.33 -0.04 0.95 0.48 1xa3A1 GLY 252 H -0.06 0.75 0.33 -0.55 8.43 8.90 1xa3A1 GLY 252 HA2 -0.05 -0.02 0.44 -0.51 4.01 3.87 1xa3A1 GLY 252 HA3 -0.06 0.21 0.91 -0.51 4.01 4.56 1xa3A1 ILE 253 H -0.05 0.15 0.18 -0.55 8.25 7.97 1xa3A1 ILE 253 HA -0.08 0.39 0.27 -0.75 4.18 4.01 1xa3A1 ILE 253 HB -0.05 -0.05 0.17 -0.04 1.89 1.93 1xa3A1 ILE 253 HG12 -0.04 0.03 -0.24 -0.04 1.49 1.20 1xa3A1 ILE 253 HG13 -0.04 -0.05 -0.01 -0.04 1.21 1.07 1xa3A1 ILE 253 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.74 1xa3A1 ILE 253 HD13 -0.03 0.01 0.03 -0.04 0.88 0.86 1xa3A1 THR 254 H -0.06 0.13 0.04 -0.55 8.28 7.84 1xa3A1 THR 254 HA -0.07 0.05 0.39 -0.75 4.39 4.00 1xa3A1 THR 254 HB -0.05 0.03 0.06 -0.04 4.32 4.32 1xa3A1 THR 254 HG23 -0.04 -0.00 0.05 -0.04 1.22 1.19 1xa3A1 GLN 255 H -0.09 0.03 -0.31 -0.55 8.47 7.56 1xa3A1 GLN 255 HA -0.13 0.12 0.36 -0.75 4.36 3.96 1xa3A1 GLN 255 HB2 -0.12 0.04 -0.21 -0.04 2.15 1.82 1xa3A1 GLN 255 HB3 -0.17 -0.03 -0.16 -0.04 2.02 1.63 1xa3A1 GLN 255 HG2 -0.12 0.13 0.09 -0.04 2.40 2.46 1xa3A1 GLN 255 HG3 -0.12 0.22 -0.12 -0.04 2.39 2.33 1xa3A1 GLN 255 HE21 -0.05 -0.20 0.13 -0.04 6.97 6.81 1xa3A1 GLN 255 HE22 -0.06 0.53 0.23 -0.04 7.69 8.35 1xa3A1 ILE 256 H -0.15 0.55 -0.33 -0.55 8.25 7.77 1xa3A1 ILE 256 HA -0.23 0.03 0.32 -0.75 4.18 3.54 1xa3A1 ILE 256 HB -0.23 0.18 0.08 -0.04 1.89 1.88 1xa3A1 ILE 256 HG12 -0.18 -0.05 -0.15 -0.04 1.49 1.07 1xa3A1 ILE 256 HG13 -0.14 0.05 -0.23 -0.04 1.21 0.84 1xa3A1 ILE 256 HG23 -0.70 -0.04 -0.20 -0.04 0.93 -0.05 1xa3A1 ILE 256 HD13 -0.11 0.03 -0.40 -0.04 0.88 0.36 1xa3A1 GLU 257 H -0.16 0.46 -0.12 -0.55 8.60 8.23 1xa3A1 GLU 257 HA -0.17 0.00 0.31 -0.75 4.29 3.68 1xa3A1 GLU 257 HB2 -0.08 0.02 0.19 -0.04 2.09 2.18 1xa3A1 GLU 257 HB3 -0.06 -0.04 0.01 -0.04 1.99 1.85 1xa3A1 GLU 257 HG2 -0.11 -0.05 0.04 -0.04 2.34 2.18 1xa3A1 GLU 257 HG3 -0.13 0.26 0.12 -0.04 2.34 2.55 1xa3A1 GLU 258 H -0.09 0.79 -0.04 -0.55 8.60 8.72 1xa3A1 GLU 258 HA -0.04 -0.03 0.38 -0.75 4.29 3.85 1xa3A1 GLU 258 HB2 -0.07 0.16 0.09 -0.04 2.09 2.23 1xa3A1 GLU 258 HB3 -0.04 -0.04 0.02 -0.04 1.99 1.89 1xa3A1 GLU 258 HG2 -0.05 0.05 0.08 -0.04 2.34 2.38 1xa3A1 GLU 258 HG3 -0.03 0.01 -0.01 -0.04 2.34 2.27 1xa3A1 CYS 259 H -0.10 0.58 -0.20 -0.55 8.50 8.23 1xa3A1 CYS 259 HA -0.23 0.01 0.45 -0.75 4.58 4.06 1xa3A1 CYS 259 HB2 -0.21 0.05 0.06 -0.04 2.97 2.83 1xa3A1 CYS 259 HB3 -0.06 0.10 0.10 -0.04 2.97 3.06 1xa3A1 PHE 260 H 0.13 0.66 -0.21 -0.55 8.34 8.38 1xa3A1 PHE 260 HA -0.14 -0.00 0.22 -0.75 4.62 3.95 1xa3A1 PHE 260 HB2 -0.10 0.22 0.09 -0.04 3.15 3.33 1xa3A1 PHE 260 HB3 -0.11 -0.09 -0.29 -0.04 3.06 2.52 1xa3A1 PHE 260 HD2 -0.11 0.01 -0.11 -0.04 7.28 7.02 1xa3A1 PHE 260 HE2 -0.05 -0.01 -0.11 -0.04 7.38 7.17 1xa3A1 PHE 260 HZ -0.01 -0.03 -0.10 -0.04 7.32 7.14 1xa3A1 LYS 261 H 0.02 0.53 -0.26 -0.55 8.42 8.16 1xa3A1 LYS 261 HA 0.01 -0.14 0.38 -0.75 4.32 3.81 1xa3A1 LYS 261 HB2 -0.02 0.13 0.14 -0.04 1.87 2.09 1xa3A1 LYS 261 HB3 0.00 -0.05 0.04 -0.04 1.79 1.74 1xa3A1 LYS 261 HG2 0.01 -0.10 0.03 -0.04 1.46 1.36 1xa3A1 LYS 261 HG3 0.01 0.25 0.06 -0.04 1.46 1.74 1xa3A1 LYS 261 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 1xa3A1 LYS 261 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.59 1xa3A1 LYS 261 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1xa3A1 LYS 261 HE3 -0.02 0.01 -0.10 -0.04 2.99 2.84 1xa3A1 ASP 262 H -0.12 0.57 -0.15 -0.55 8.40 8.15 1xa3A1 ASP 262 HA -0.04 -0.03 0.30 -0.75 4.63 4.11 1xa3A1 ASP 262 HB2 -0.61 0.14 0.13 -0.04 2.71 2.33 1xa3A1 ASP 262 HB3 -0.67 -0.06 -0.03 -0.04 2.70 1.90 1xa3A1 ILE 263 H -0.22 0.38 -0.34 -0.55 8.25 7.53 1xa3A1 ILE 263 HA -0.09 0.14 0.52 -0.75 4.18 4.00 1xa3A1 ILE 263 HB -0.06 0.01 -0.13 -0.04 1.89 1.66 1xa3A1 ILE 263 HG12 -0.21 0.15 0.01 -0.04 1.49 1.40 1xa3A1 ILE 263 HG13 -0.22 -0.08 -0.30 -0.04 1.21 0.57 1xa3A1 ILE 263 HG23 -0.49 0.02 -0.09 -0.04 0.93 0.33 1xa3A1 ILE 263 HD13 -0.26 -0.03 -0.16 -0.04 0.88 0.39 1xa3A1 GLY 264 H -0.05 0.29 -0.26 -0.55 8.43 7.86 1xa3A1 GLY 264 HA2 0.02 0.01 0.26 -0.51 4.01 3.80 1xa3A1 GLY 264 HA3 0.02 0.14 0.67 -0.51 4.01 4.34 1xa3A1 LEU 265 H -0.10 0.77 0.12 -0.55 8.37 8.61 1xa3A1 LEU 265 HA -0.32 0.19 0.87 -0.75 4.35 4.34 1xa3A1 LEU 265 HB2 -0.62 0.05 0.01 -0.04 1.64 1.04 1xa3A1 LEU 265 HB3 -0.55 -0.08 0.10 -0.04 1.64 1.06 1xa3A1 LEU 265 HG -0.25 0.06 -0.43 -0.04 1.64 0.98 1xa3A1 LEU 265 HD13 -0.48 0.02 -0.17 -0.04 0.93 0.26 1xa3A1 LEU 265 HD23 -0.19 0.04 -0.10 -0.04 0.89 0.59 1xa3A1 ALA 266 H 0.01 0.20 -0.18 -0.55 8.40 7.89 1xa3A1 ALA 266 HA 0.05 0.08 0.23 -0.75 4.34 3.94 1xa3A1 ALA 266 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 1xa3A1 HIS 267 H 0.07 0.09 -0.39 -0.55 8.41 7.63 1xa3A1 HIS 267 HA -0.00 0.11 0.35 -0.75 4.63 4.33 1xa3A1 HIS 267 HB2 -0.04 0.02 0.04 -0.04 3.26 3.24 1xa3A1 HIS 267 HB3 -0.03 -0.02 0.03 -0.04 3.20 3.14 1xa3A1 HIS 267 HD2 -0.14 -0.00 -0.22 -0.04 6.97 6.57 1xa3A1 HIS 267 HE1 -0.09 0.16 0.07 -0.04 7.75 7.84 1xa3A1 LEU 268 H -0.32 0.46 -0.42 -0.55 8.37 7.55 1xa3A1 LEU 268 HA -0.07 0.11 0.77 -0.75 4.35 4.41 1xa3A1 LEU 268 HB2 0.10 0.13 -0.02 -0.04 1.64 1.81 1xa3A1 LEU 268 HB3 0.08 -0.09 0.01 -0.04 1.64 1.60 1xa3A1 LEU 268 HG -0.65 -0.02 -0.04 -0.04 1.64 0.89 1xa3A1 LEU 268 HD13 -0.23 -0.01 -0.06 -0.04 0.93 0.60 1xa3A1 LEU 268 HD23 -0.48 -0.00 -0.10 -0.04 0.89 0.26 1xa3A1 LEU 269 H 0.02 0.39 -0.20 -0.55 8.37 8.04 1xa3A1 LEU 269 HA -0.02 0.09 0.48 -0.75 4.35 4.15 1xa3A1 LEU 269 HB2 -0.00 0.07 0.09 -0.04 1.64 1.76 1xa3A1 LEU 269 HB3 -0.04 -0.09 0.05 -0.04 1.64 1.52 1xa3A1 LEU 269 HG 0.07 0.05 0.05 -0.04 1.64 1.76 1xa3A1 LEU 269 HD13 -0.01 0.01 0.05 -0.04 0.93 0.94 1xa3A1 LEU 269 HD23 -0.22 0.00 -0.12 -0.04 0.89 0.52 1xa3A1 GLY 270 H -0.02 0.17 0.13 -0.55 8.43 8.16 1xa3A1 GLY 270 HA2 -0.01 -0.16 0.37 -0.51 4.01 3.70 1xa3A1 GLY 270 HA3 0.00 0.04 0.49 -0.51 4.01 4.03 1xa3A1 THR 271 H 0.02 0.44 -0.13 -0.55 8.28 8.05 1xa3A1 THR 271 HA 0.03 0.23 0.82 -0.75 4.39 4.72 1xa3A1 THR 271 HB 0.07 -0.06 0.06 -0.04 4.32 4.35 1xa3A1 THR 271 HG23 0.04 0.04 -0.37 -0.04 1.22 0.89 1xa3A1 PRO 272 HA 0.02 0.08 0.49 -0.51 4.44 4.52 1xa3A1 PRO 272 HB2 0.03 0.02 0.04 -0.04 2.28 2.34 1xa3A1 PRO 272 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 1xa3A1 PRO 272 HG2 0.03 0.04 0.08 -0.04 2.03 2.14 1xa3A1 PRO 272 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1xa3A1 PRO 272 HD2 0.05 0.10 0.19 -0.04 3.68 3.98 1xa3A1 PRO 272 HD3 0.03 0.18 0.17 -0.04 3.65 3.99 1xa3A1 GLU 273 H 0.08 0.04 -0.35 -0.55 8.60 7.83 1xa3A1 GLU 273 HA 0.05 0.15 0.36 -0.75 4.29 4.10 1xa3A1 GLU 273 HB2 0.22 0.03 0.01 -0.04 2.09 2.31 1xa3A1 GLU 273 HB3 0.16 -0.07 0.03 -0.04 1.99 2.07 1xa3A1 GLU 273 HG2 0.07 -0.03 0.02 -0.04 2.34 2.35 1xa3A1 GLU 273 HG3 0.02 0.08 0.01 -0.04 2.34 2.41 1xa3A1 ILE 274 H 0.06 0.04 -0.33 -0.55 8.25 7.47 1xa3A1 ILE 274 HA 0.03 0.16 0.64 -0.75 4.18 4.25 1xa3A1 ILE 274 HB 0.04 0.18 0.15 -0.04 1.89 2.21 1xa3A1 ILE 274 HG12 0.17 -0.14 -0.43 -0.04 1.49 1.04 1xa3A1 ILE 274 HG13 0.30 -0.03 -0.15 -0.04 1.21 1.29 1xa3A1 ILE 274 HG23 -0.15 -0.02 -0.08 -0.04 0.93 0.64 1xa3A1 ILE 274 HD13 0.15 0.05 -0.05 -0.04 0.88 0.98 1xa3A1 PRO 275 HA 0.00 0.03 0.41 -0.51 4.44 4.38 1xa3A1 PRO 275 HB2 -0.01 0.02 -0.10 -0.04 2.28 2.15 1xa3A1 PRO 275 HB3 -0.00 -0.01 0.03 -0.04 2.02 2.00 1xa3A1 PRO 275 HG2 -0.00 -0.00 0.01 -0.04 2.03 2.00 1xa3A1 PRO 275 HG3 0.00 0.12 0.04 -0.04 2.03 2.15 1xa3A1 PRO 275 HD2 0.01 0.02 0.01 -0.04 3.68 3.68 1xa3A1 PRO 275 HD3 0.02 0.23 -0.52 -0.04 3.65 3.34 1xa3A1 GLU 276 H -0.01 0.10 0.15 -0.55 8.60 8.29 1xa3A1 GLU 276 HA -0.03 -0.01 0.56 -0.75 4.29 4.05 1xa3A1 GLU 276 HB2 -0.01 0.01 0.18 -0.04 2.09 2.23 1xa3A1 GLU 276 HB3 -0.01 0.02 0.09 -0.04 1.99 2.05 1xa3A1 GLU 276 HG2 -0.02 0.02 -0.09 -0.04 2.34 2.21 1xa3A1 GLU 276 HG3 -0.03 -0.06 0.11 -0.04 2.34 2.32 1xa3A1 GLY 277 H -0.04 0.10 0.18 -0.55 8.43 8.12 1xa3A1 GLY 277 HA2 -0.03 -0.04 0.30 -0.51 4.01 3.73 1xa3A1 GLY 277 HA3 -0.02 0.12 0.56 -0.51 4.01 4.16 1xa3A1 THR 278 H -0.05 0.33 -0.14 -0.55 8.28 7.87 1xa3A1 THR 278 HA -0.01 0.03 0.41 -0.75 4.39 4.07 1xa3A1 THR 278 HB -0.08 -0.04 0.00 -0.04 4.32 4.16 1xa3A1 THR 278 HG23 0.00 -0.01 -0.23 -0.04 1.22 0.93 1xa3A1 GLN 279 H 0.02 0.15 0.20 -0.55 8.47 8.28 1xa3A1 GLN 279 HA -0.04 0.06 0.66 -0.75 4.36 4.29 1xa3A1 GLN 279 HB2 0.02 0.06 0.13 -0.04 2.15 2.32 1xa3A1 GLN 279 HB3 0.00 0.02 -0.03 -0.04 2.02 1.97 1xa3A1 GLN 279 HG2 -0.02 -0.07 0.07 -0.04 2.40 2.34 1xa3A1 GLN 279 HG3 -0.02 0.01 -0.08 -0.04 2.39 2.25 1xa3A1 GLN 279 HE21 -0.01 0.01 0.03 -0.04 6.97 6.96 1xa3A1 GLN 279 HE22 -0.02 -0.08 0.03 -0.04 7.69 7.58 1xa3A1 LEU 280 H 0.06 0.16 -0.04 -0.55 8.37 8.01 1xa3A1 LEU 280 HA 0.02 0.27 0.76 -0.75 4.35 4.65 1xa3A1 LEU 280 HB2 -0.00 0.05 -0.22 -0.04 1.64 1.42 1xa3A1 LEU 280 HB3 0.14 -0.06 0.02 -0.04 1.64 1.69 1xa3A1 LEU 280 HG 0.12 -0.01 -0.29 -0.04 1.64 1.42 1xa3A1 LEU 280 HD13 -0.13 0.01 -0.01 -0.04 0.93 0.77 1xa3A1 LEU 280 HD23 -0.34 -0.01 -0.08 -0.04 0.89 0.43 1xa3A1 ILE 281 H 0.08 0.31 0.10 -0.55 8.25 8.20 1xa3A1 ILE 281 HA 0.15 0.08 0.64 -0.75 4.18 4.30 1xa3A1 ILE 281 HB 0.12 0.05 0.14 -0.04 1.89 2.16 1xa3A1 ILE 281 HG12 0.05 0.04 -0.06 -0.04 1.49 1.48 1xa3A1 ILE 281 HG13 0.01 -0.07 -0.13 -0.04 1.21 0.98 1xa3A1 ILE 281 HG23 0.12 -0.01 -0.23 -0.04 0.93 0.78 1xa3A1 ILE 281 HD13 0.08 0.02 -0.09 -0.04 0.88 0.84 1xa3A1 HIS 282 H 0.27 0.21 0.21 -0.55 8.41 8.55 1xa3A1 HIS 282 HA -0.11 0.24 0.74 -0.75 4.63 4.75 1xa3A1 HIS 282 HB2 -0.05 -0.01 0.25 -0.04 3.26 3.41 1xa3A1 HIS 282 HB3 -0.27 -0.03 0.11 -0.04 3.20 2.97 1xa3A1 HIS 282 HD2 -0.03 0.02 0.01 -0.04 6.97 6.94 1xa3A1 HIS 282 HE1 0.24 -0.02 -0.02 -0.04 7.75 7.92 1xa3A1 ARG 283 H -0.14 0.72 0.31 -0.55 8.46 8.80 1xa3A1 ARG 283 HA -0.00 -0.03 0.24 -0.75 4.34 3.80 1xa3A1 ARG 283 HB2 -0.02 -0.00 -0.23 -0.04 1.90 1.61 1xa3A1 ARG 283 HB3 -0.07 0.14 -0.14 -0.04 1.80 1.69 1xa3A1 ARG 283 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.57 1xa3A1 ARG 283 HG3 0.04 -0.09 -0.04 -0.04 1.67 1.55 1xa3A1 ARG 283 HD2 -0.00 0.11 -0.17 -0.04 3.22 3.12 1xa3A1 ARG 283 HD3 0.03 -0.09 -0.27 -0.04 3.22 2.84 1xa3A1 ILE 284 H -0.26 0.19 0.05 -0.55 8.25 7.68 1xa3A1 ILE 284 HA -0.12 0.06 0.41 -0.75 4.18 3.79 1xa3A1 ILE 284 HB -0.22 -0.02 0.01 -0.04 1.89 1.61 1xa3A1 ILE 284 HG12 -0.56 0.06 0.06 -0.04 1.49 1.01 1xa3A1 ILE 284 HG13 -0.37 0.09 0.19 -0.04 1.21 1.08 1xa3A1 ILE 284 HG23 -0.10 0.01 0.02 -0.04 0.93 0.82 1xa3A1 ILE 284 HD13 -1.03 -0.06 0.05 -0.04 0.88 -0.20 1xa3A1 GLU 285 H -0.10 0.11 -0.43 -0.55 8.60 7.63 1xa3A1 GLU 285 HA -0.06 0.12 0.36 -0.75 4.29 3.95 1xa3A1 GLU 285 HB2 -0.06 -0.02 0.08 -0.04 2.09 2.05 1xa3A1 GLU 285 HB3 -0.09 -0.06 0.03 -0.04 1.99 1.83 1xa3A1 GLU 285 HG2 -0.02 0.16 0.02 -0.04 2.34 2.46 1xa3A1 GLU 285 HG3 -0.04 -0.01 -0.12 -0.04 2.34 2.13 1xa3A1 CYS 286 H -0.03 0.31 -0.01 -0.55 8.50 8.22 1xa3A1 CYS 286 HA -0.01 0.15 0.76 -0.75 4.58 4.72 1xa3A1 CYS 286 HB2 0.05 0.08 0.12 -0.04 2.97 3.19 1xa3A1 CYS 286 HB3 0.04 -0.00 0.16 -0.04 2.97 3.12 1xa3A1 PRO 287 HA -0.15 0.14 0.42 -0.51 4.44 4.34 1xa3A1 PRO 287 HB2 -0.70 -0.04 -0.00 -0.04 2.28 1.50 1xa3A1 PRO 287 HB3 -0.30 0.02 0.12 -0.04 2.02 1.81 1xa3A1 PRO 287 HG2 -0.15 -0.03 0.10 -0.04 2.03 1.91 1xa3A1 PRO 287 HG3 -0.12 0.10 0.11 -0.04 2.03 2.07 1xa3A1 PRO 287 HD2 -0.06 -0.01 0.26 -0.04 3.68 3.82 1xa3A1 PRO 287 HD3 -0.06 0.49 0.45 -0.04 3.65 4.48 1xa3A1 TYR 288 H -0.01 0.11 -0.42 -0.55 8.29 7.42 1xa3A1 TYR 288 HA 0.00 0.19 0.86 -0.75 4.56 4.86 1xa3A1 TYR 288 HB2 0.02 0.05 -0.01 -0.04 3.06 3.08 1xa3A1 TYR 288 HB3 -0.02 -0.06 0.12 -0.04 2.98 2.98 1xa3A1 TYR 288 HD2 0.02 -0.01 -0.03 -0.04 7.15 7.09 1xa3A1 TYR 288 HE2 0.03 -0.00 -0.04 -0.04 6.85 6.80 1xa3A1 GLY 289 H 0.02 0.60 -0.24 -0.55 8.43 8.28 1xa3A1 GLY 289 HA2 0.08 -0.03 0.39 -0.51 4.01 3.93 1xa3A1 GLY 289 HA3 0.03 0.21 0.30 -0.51 4.01 4.04 1xa3A1 PRO 290 HA 0.03 0.08 0.47 -0.51 4.44 4.51 1xa3A1 PRO 290 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 1xa3A1 PRO 290 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 1xa3A1 PRO 290 HG2 0.00 0.08 0.03 -0.04 2.03 2.10 1xa3A1 PRO 290 HG3 0.00 0.08 0.02 -0.04 2.03 2.09 1xa3A1 PRO 290 HD2 0.02 0.16 -0.08 -0.04 3.68 3.73 1xa3A1 PRO 290 HD3 0.00 0.21 0.06 -0.04 3.65 3.88 1xa3A1 LEU 291 H 0.08 0.18 -0.35 -0.55 8.37 7.73 1xa3A1 LEU 291 HA 0.03 0.04 0.42 -0.75 4.35 4.09 1xa3A1 LEU 291 HB2 0.13 -0.01 0.08 -0.04 1.64 1.80 1xa3A1 LEU 291 HB3 0.09 0.14 0.12 -0.04 1.64 1.95 1xa3A1 LEU 291 HG -0.06 0.00 -0.20 -0.04 1.64 1.35 1xa3A1 LEU 291 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1xa3A1 LEU 291 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 1xa3A1 VAL 292 H 0.02 0.62 -0.08 -0.55 8.24 8.25 1xa3A1 VAL 292 HA -0.21 0.00 0.36 -0.75 4.13 3.53 1xa3A1 VAL 292 HB 0.05 0.16 0.16 -0.04 2.12 2.44 1xa3A1 VAL 292 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.80 1xa3A1 VAL 292 HG23 -0.08 0.05 -0.04 -0.04 0.95 0.84 1xa3A1 GLU 293 H 0.05 0.49 -0.16 -0.55 8.60 8.44 1xa3A1 GLU 293 HA 0.16 -0.01 0.37 -0.75 4.29 4.05 1xa3A1 GLU 293 HB2 0.06 0.10 0.12 -0.04 2.09 2.33 1xa3A1 GLU 293 HB3 0.09 -0.01 0.03 -0.04 1.99 2.06 1xa3A1 GLU 293 HG2 0.08 0.16 0.04 -0.04 2.34 2.58 1xa3A1 GLU 293 HG3 0.06 0.05 -0.02 -0.04 2.34 2.38 1xa3A1 GLU 294 H 0.04 0.55 -0.12 -0.55 8.60 8.53 1xa3A1 GLU 294 HA 0.06 0.00 0.50 -0.75 4.29 4.09 1xa3A1 GLU 294 HB2 0.04 0.00 0.12 -0.04 2.09 2.20 1xa3A1 GLU 294 HB3 0.03 0.11 0.21 -0.04 1.99 2.30 1xa3A1 GLU 294 HG2 0.03 0.02 -0.26 -0.04 2.34 2.09 1xa3A1 GLU 294 HG3 0.04 -0.04 0.01 -0.04 2.34 2.30 1xa3A1 LYS 295 H 0.00 0.63 -0.09 -0.55 8.42 8.41 1xa3A1 LYS 295 HA 0.05 0.01 0.43 -0.75 4.32 4.07 1xa3A1 LYS 295 HB2 -0.10 0.03 0.07 -0.04 1.87 1.82 1xa3A1 LYS 295 HB3 -0.04 0.14 -0.01 -0.04 1.79 1.84 1xa3A1 LYS 295 HG2 -0.03 0.06 0.02 -0.04 1.46 1.47 1xa3A1 LYS 295 HG3 -0.09 -0.07 -0.13 -0.04 1.46 1.14 1xa3A1 LYS 295 HD2 0.01 0.19 0.07 -0.04 1.69 1.92 1xa3A1 LYS 295 HD3 0.03 -0.06 0.01 -0.04 1.68 1.61 1xa3A1 LYS 295 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 1xa3A1 LYS 295 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1xa3A1 LEU 296 H 0.04 0.63 -0.08 -0.55 8.37 8.41 1xa3A1 LEU 296 HA 0.10 0.00 0.45 -0.75 4.35 4.14 1xa3A1 LEU 296 HB2 0.02 0.09 0.09 -0.04 1.64 1.80 1xa3A1 LEU 296 HB3 0.17 0.03 0.12 -0.04 1.64 1.92 1xa3A1 LEU 296 HG -0.13 -0.01 -0.14 -0.04 1.64 1.32 1xa3A1 LEU 296 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1xa3A1 LEU 296 HD23 -0.07 -0.00 -0.06 -0.04 0.89 0.71 1xa3A1 ASP 297 H 0.18 0.68 -0.09 -0.55 8.40 8.62 1xa3A1 ASP 297 HA 0.25 -0.01 0.40 -0.75 4.63 4.52 1xa3A1 ASP 297 HB2 0.11 0.14 0.19 -0.04 2.71 3.12 1xa3A1 ASP 297 HB3 0.11 -0.07 0.02 -0.04 2.70 2.71 1xa3A1 ALA 298 H 0.13 0.50 -0.19 -0.55 8.40 8.29 1xa3A1 ALA 298 HA 0.07 -0.01 0.37 -0.75 4.34 4.02 1xa3A1 ALA 298 HB3 0.08 0.01 0.11 -0.04 1.41 1.58 1xa3A1 TRP 299 H 0.33 0.57 -0.11 -0.55 7.97 8.21 1xa3A1 TRP 299 HA 0.07 0.01 0.44 -0.75 4.62 4.38 1xa3A1 TRP 299 HB2 0.06 0.08 0.13 -0.04 3.23 3.46 1xa3A1 TRP 299 HB3 0.07 0.07 0.14 -0.04 3.23 3.47 1xa3A1 TRP 299 HD1 0.12 0.06 -0.00 -0.04 7.22 7.36 1xa3A1 TRP 299 HE1 0.11 -0.03 -0.04 -0.04 10.20 10.21 1xa3A1 TRP 299 HE3 0.03 0.09 -0.21 -0.04 7.59 7.46 1xa3A1 TRP 299 HZ2 -0.24 -0.03 -0.07 -0.04 7.44 7.06 1xa3A1 TRP 299 HZ3 -0.37 -0.01 -0.10 -0.04 7.13 6.61 1xa3A1 TRP 299 HH2 -0.34 -0.03 -0.07 -0.04 7.19 6.71 1xa3A1 LEU 300 H 0.39 0.68 -0.03 -0.55 8.37 8.86 1xa3A1 LEU 300 HA -0.00 -0.07 0.45 -0.75 4.35 3.97 1xa3A1 LEU 300 HB2 0.21 0.12 0.14 -0.04 1.64 2.07 1xa3A1 LEU 300 HB3 0.13 -0.03 -0.04 -0.04 1.64 1.65 1xa3A1 LEU 300 HG 0.48 0.08 0.04 -0.04 1.64 2.20 1xa3A1 LEU 300 HD13 0.10 -0.03 -0.18 -0.04 0.93 0.79 1xa3A1 LEU 300 HD23 0.21 -0.04 -0.09 -0.04 0.89 0.93 1xa3A1 ALA 301 H 0.05 0.49 -0.34 -0.55 8.40 8.06 1xa3A1 ALA 301 HA -0.03 0.01 0.12 -0.75 4.34 3.68 1xa3A1 ALA 301 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 1xa3A1 THR 302 H -0.21 0.43 -0.46 -0.55 8.28 7.49 1xa3A1 THR 302 HA -0.21 0.12 0.82 -0.75 4.39 4.37 1xa3A1 THR 302 HB -0.33 -0.11 0.17 -0.04 4.32 4.01 1xa3A1 THR 302 HG23 -0.13 0.05 -0.02 -0.04 1.22 1.08 1xa3A1 HIS 303 H -0.22 0.54 -0.12 -0.55 8.41 8.07 1xa3A1 HIS 303 HA -0.26 0.12 1.00 -0.75 4.63 4.74 1xa3A1 HIS 303 HB2 -0.58 0.12 0.08 -0.04 3.26 2.84 1xa3A1 HIS 303 HB3 -0.41 -0.13 0.01 -0.04 3.20 2.63 1xa3A1 HIS 303 HD2 -0.30 -0.09 0.01 -0.04 6.97 6.54 1xa3A1 HIS 303 HE1 -1.64 0.02 -0.04 -0.04 7.75 6.04 1xa3A1 THR 304 H -0.06 0.12 0.18 -0.55 8.28 7.97 1xa3A1 THR 304 HA -0.07 0.05 0.65 -0.75 4.39 4.27 1xa3A1 THR 304 HB -0.05 -0.01 0.14 -0.04 4.32 4.36 1xa3A1 THR 304 HG23 -0.06 0.06 0.04 -0.04 1.22 1.22 1xa3A1 ILE 305 H -0.05 0.16 0.11 -0.55 8.25 7.92 1xa3A1 ILE 305 HA -0.05 0.16 0.33 -0.75 4.18 3.86 1xa3A1 ILE 305 HB -0.02 -0.03 0.08 -0.04 1.89 1.88 1xa3A1 ILE 305 HG12 0.00 0.10 -0.20 -0.04 1.49 1.35 1xa3A1 ILE 305 HG13 -0.03 -0.15 -0.12 -0.04 1.21 0.87 1xa3A1 ILE 305 HG23 0.00 0.02 -0.16 -0.04 0.93 0.76 1xa3A1 ILE 305 HD13 0.00 -0.00 -0.18 -0.04 0.88 0.66 1xa3A1 ALA 306 H -0.03 0.09 -0.15 -0.55 8.40 7.75 1xa3A1 ALA 306 HA -0.02 0.11 0.40 -0.75 4.34 4.07 1xa3A1 ALA 306 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 1xa3A1 GLU 307 H -0.06 0.04 -0.28 -0.55 8.60 7.75 1xa3A1 GLU 307 HA -0.06 0.06 0.49 -0.75 4.29 4.04 1xa3A1 GLU 307 HB2 -0.08 -0.00 0.17 -0.04 2.09 2.14 1xa3A1 GLU 307 HB3 -0.12 0.09 0.01 -0.04 1.99 1.93 1xa3A1 GLU 307 HG2 -0.02 0.06 0.06 -0.04 2.34 2.39 1xa3A1 GLU 307 HG3 -0.03 -0.08 0.04 -0.04 2.34 2.22 1xa3A1 VAL 308 H -0.16 0.54 -0.15 -0.55 8.24 7.91 1xa3A1 VAL 308 HA -0.32 0.05 0.42 -0.75 4.13 3.52 1xa3A1 VAL 308 HB -0.19 0.04 0.05 -0.04 2.12 1.98 1xa3A1 VAL 308 HG13 -0.67 0.01 -0.16 -0.04 0.97 0.10 1xa3A1 VAL 308 HG23 -0.28 0.03 -0.11 -0.04 0.95 0.55 1xa3A1 LYS 309 H -0.09 0.52 -0.14 -0.55 8.42 8.16 1xa3A1 LYS 309 HA 0.02 0.07 0.25 -0.75 4.32 3.92 1xa3A1 LYS 309 HB2 -0.01 0.02 0.11 -0.04 1.87 1.95 1xa3A1 LYS 309 HB3 0.03 -0.01 -0.02 -0.04 1.79 1.74 1xa3A1 LYS 309 HG2 0.05 0.04 -0.09 -0.04 1.46 1.41 1xa3A1 LYS 309 HG3 0.00 0.06 -0.05 -0.04 1.46 1.43 1xa3A1 LYS 309 HD2 0.02 -0.07 -0.08 -0.04 1.69 1.51 1xa3A1 LYS 309 HD3 0.02 -0.00 -0.05 -0.04 1.68 1.61 1xa3A1 LYS 309 HE2 0.04 0.03 -0.01 -0.04 2.99 3.01 1xa3A1 LYS 309 HE3 0.05 0.11 -0.09 -0.04 2.99 3.02 1xa3A1 GLU 310 H -0.03 0.40 -0.31 -0.55 8.60 8.12 1xa3A1 GLU 310 HA 0.03 0.01 0.38 -0.75 4.29 3.95 1xa3A1 GLU 310 HB2 -0.00 -0.01 0.12 -0.04 2.09 2.16 1xa3A1 GLU 310 HB3 -0.01 0.09 0.21 -0.04 1.99 2.24 1xa3A1 GLU 310 HG2 0.02 0.02 -0.21 -0.04 2.34 2.14 1xa3A1 GLU 310 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.28 1xa3A1 ARG 311 H 0.00 0.56 -0.03 -0.55 8.46 8.45 1xa3A1 ARG 311 HA 0.10 -0.01 0.51 -0.75 4.34 4.18 1xa3A1 ARG 311 HB2 0.10 0.00 0.12 -0.04 1.90 2.08 1xa3A1 ARG 311 HB3 0.14 0.10 0.11 -0.04 1.80 2.12 1xa3A1 ARG 311 HG2 0.35 0.01 -0.05 -0.04 1.67 1.94 1xa3A1 ARG 311 HG3 0.27 0.01 -0.21 -0.04 1.67 1.70 1xa3A1 ARG 311 HD2 0.11 -0.05 0.08 -0.04 3.22 3.31 1xa3A1 ARG 311 HD3 0.12 -0.02 0.02 -0.04 3.22 3.30 1xa3A1 PHE 312 H 0.14 0.77 -0.10 -0.55 8.34 8.59 1xa3A1 PHE 312 HA 0.01 -0.03 0.42 -0.75 4.62 4.27 1xa3A1 PHE 312 HB2 0.04 0.04 0.04 -0.04 3.15 3.23 1xa3A1 PHE 312 HB3 0.02 0.24 0.00 -0.04 3.06 3.28 1xa3A1 PHE 312 HD2 0.02 -0.04 -0.23 -0.04 7.28 7.00 1xa3A1 PHE 312 HE2 -0.11 -0.01 -0.15 -0.04 7.38 7.07 1xa3A1 PHE 312 HZ -0.03 -0.02 -0.11 -0.04 7.32 7.12 1xa3A1 ALA 313 H 0.13 0.56 -0.25 -0.55 8.40 8.29 1xa3A1 ALA 313 HA 0.07 0.02 0.51 -0.75 4.34 4.19 1xa3A1 ALA 313 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 1xa3A1 GLU 314 H 0.07 0.47 -0.09 -0.55 8.60 8.51 1xa3A1 GLU 314 HA 0.03 -0.03 0.39 -0.75 4.29 3.94 1xa3A1 GLU 314 HB2 0.07 0.18 0.19 -0.04 2.09 2.49 1xa3A1 GLU 314 HB3 0.04 -0.08 0.03 -0.04 1.99 1.93 1xa3A1 GLU 314 HG2 0.03 -0.07 0.05 -0.04 2.34 2.30 1xa3A1 GLU 314 HG3 0.04 0.13 0.09 -0.04 2.34 2.57 1xa3A1 LEU 315 H 0.07 0.41 -0.31 -0.55 8.37 8.00 1xa3A1 LEU 315 HA -0.01 0.06 0.48 -0.75 4.35 4.13 1xa3A1 LEU 315 HB2 -0.02 0.04 0.02 -0.04 1.64 1.64 1xa3A1 LEU 315 HB3 -0.07 -0.08 0.05 -0.04 1.64 1.49 1xa3A1 LEU 315 HG 0.07 0.19 -0.04 -0.04 1.64 1.81 1xa3A1 LEU 315 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.68 1xa3A1 LEU 315 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.68 1xa3A1 ASN 316 H 0.02 0.37 -0.49 -0.55 8.53 7.88 1xa3A1 ASN 316 HA -0.00 0.05 0.30 -0.75 4.76 4.36 1xa3A1 ASN 316 HB2 -0.03 0.06 0.02 -0.04 2.88 2.88 1xa3A1 ASN 316 HB3 -0.02 -0.08 0.24 -0.04 2.79 2.89 1xa3A1 ASN 316 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 1xa3A1 ASN 316 HD22 -0.02 -0.05 -0.14 -0.04 7.74 7.50 1xa3A1 ILE 317 H -0.05 0.43 -0.08 -0.55 8.25 8.00 1xa3A1 ILE 317 HA -0.16 0.13 0.87 -0.75 4.18 4.27 1xa3A1 ILE 317 HB -0.61 -0.10 0.07 -0.04 1.89 1.21 1xa3A1 ILE 317 HG12 -0.31 -0.00 -0.04 -0.04 1.49 1.10 1xa3A1 ILE 317 HG13 -0.24 0.02 -0.24 -0.04 1.21 0.71 1xa3A1 ILE 317 HG23 -0.65 0.04 -0.26 -0.04 0.93 0.03 1xa3A1 ILE 317 HD13 -0.57 0.00 -0.06 -0.04 0.88 0.21 1xa3A1 ALA 318 H -0.07 0.19 0.19 -0.55 8.40 8.17 1xa3A1 ALA 318 HA 0.02 -0.03 0.43 -0.75 4.34 4.00 1xa3A1 ALA 318 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 1xa3A1 CYS 319 H 0.07 0.19 0.27 -0.55 8.50 8.48 1xa3A1 CYS 319 HA 0.10 0.20 0.60 -0.75 4.58 4.74 1xa3A1 CYS 319 HB2 0.21 -0.00 0.12 -0.04 2.97 3.26 1xa3A1 CYS 319 HB3 0.32 0.15 -0.19 -0.04 2.97 3.21 1xa3A1 ALA 320 H 0.11 0.59 0.24 -0.55 8.40 8.79 1xa3A1 ALA 320 HA 0.07 0.02 0.49 -0.75 4.34 4.16 1xa3A1 ALA 320 HB3 0.06 0.03 -0.01 -0.04 1.41 1.46 1xa3A1 LYS 321 H 0.06 0.10 0.12 -0.55 8.42 8.14 1xa3A1 LYS 321 HA 0.07 0.17 0.82 -0.75 4.32 4.63 1xa3A1 LYS 321 HB2 0.04 -0.05 0.09 -0.04 1.87 1.91 1xa3A1 LYS 321 HB3 0.04 -0.04 0.05 -0.04 1.79 1.81 1xa3A1 LYS 321 HG2 0.05 0.11 -0.33 -0.04 1.46 1.25 1xa3A1 LYS 321 HG3 0.05 0.10 0.09 -0.04 1.46 1.66 1xa3A1 LYS 321 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.58 1xa3A1 LYS 321 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.59 1xa3A1 LYS 321 HE2 0.01 -0.01 0.03 -0.04 2.99 2.99 1xa3A1 LYS 321 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1xa3A1 VAL 322 H 0.11 0.48 0.14 -0.55 8.24 8.42 1xa3A1 VAL 322 HA 0.06 0.09 0.62 -0.75 4.13 4.14 1xa3A1 VAL 322 HB 0.13 -0.06 0.10 -0.04 2.12 2.25 1xa3A1 VAL 322 HG13 -0.00 0.01 -0.15 -0.04 0.97 0.79 1xa3A1 VAL 322 HG23 0.07 0.00 -0.22 -0.04 0.95 0.76 1xa3A1 LEU 323 H 0.04 0.19 0.09 -0.55 8.37 8.15 1xa3A1 LEU 323 HA 0.02 0.02 0.55 -0.75 4.35 4.18 1xa3A1 LEU 323 HB2 0.02 -0.00 0.03 -0.04 1.64 1.65 1xa3A1 LEU 323 HB3 -0.01 0.04 -0.03 -0.04 1.64 1.59 1xa3A1 LEU 323 HG 0.05 0.13 -0.00 -0.04 1.64 1.77 1xa3A1 LEU 323 HD13 0.04 0.00 -0.04 -0.04 0.93 0.89 1xa3A1 LEU 323 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 1xa3A1 THR 324 H 0.01 0.10 0.17 -0.55 8.28 8.02 1xa3A1 THR 324 HA 0.01 0.19 0.75 -0.75 4.39 4.58 1xa3A1 THR 324 HB 0.01 -0.03 0.13 -0.04 4.32 4.39 1xa3A1 THR 324 HG23 0.03 0.04 0.04 -0.04 1.22 1.29 1xa3A1 VAL 325 H -0.00 0.16 0.12 -0.55 8.24 7.97 1xa3A1 VAL 325 HA -0.03 0.10 0.29 -0.75 4.13 3.73 1xa3A1 VAL 325 HB -0.00 0.00 0.15 -0.04 2.12 2.23 1xa3A1 VAL 325 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.84 1xa3A1 VAL 325 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 1xa3A1 PRO 326 HA -0.03 0.10 0.51 -0.51 4.44 4.51 1xa3A1 PRO 326 HB2 -0.02 0.03 -0.04 -0.04 2.28 2.22 1xa3A1 PRO 326 HB3 -0.02 0.05 0.09 -0.04 2.02 2.11 1xa3A1 PRO 326 HG2 -0.01 0.06 0.03 -0.04 2.03 2.07 1xa3A1 PRO 326 HG3 -0.01 0.06 0.03 -0.04 2.03 2.07 1xa3A1 PRO 326 HD2 -0.01 0.03 -0.11 -0.04 3.68 3.55 1xa3A1 PRO 326 HD3 -0.01 0.05 0.11 -0.04 3.65 3.76 1xa3A1 GLU 327 H -0.05 0.51 -0.53 -0.55 8.60 7.99 1xa3A1 GLU 327 HA -0.05 0.13 0.54 -0.75 4.29 4.16 1xa3A1 GLU 327 HB2 -0.04 0.16 0.09 -0.04 2.09 2.26 1xa3A1 GLU 327 HB3 -0.04 -0.01 0.10 -0.04 1.99 2.00 1xa3A1 GLU 327 HG2 -0.02 0.04 -0.05 -0.04 2.34 2.26 1xa3A1 GLU 327 HG3 -0.02 -0.08 -0.09 -0.04 2.34 2.11 1xa3A1 LEU 328 H -0.15 0.39 -0.18 -0.55 8.37 7.89 1xa3A1 LEU 328 HA -0.50 0.07 0.27 -0.75 4.35 3.43 1xa3A1 LEU 328 HB2 -0.27 0.04 0.07 -0.04 1.64 1.43 1xa3A1 LEU 328 HB3 -0.98 0.00 -0.03 -0.04 1.64 0.60 1xa3A1 LEU 328 HG -0.13 0.10 0.06 -0.04 1.64 1.63 1xa3A1 LEU 328 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 1xa3A1 LEU 328 HD23 -0.15 -0.02 -0.15 -0.04 0.89 0.53 1xa3A1 GLU 329 H -0.14 0.16 -0.07 -0.55 8.60 8.00 1xa3A1 GLU 329 HA -0.08 0.08 0.19 -0.75 4.29 3.73 1xa3A1 GLU 329 HB2 -0.05 -0.00 0.04 -0.04 2.09 2.03 1xa3A1 GLU 329 HB3 -0.02 0.05 -0.10 -0.04 1.99 1.88 1xa3A1 GLU 329 HG2 -0.00 0.05 -0.03 -0.04 2.34 2.31 1xa3A1 GLU 329 HG3 -0.04 -0.03 -0.00 -0.04 2.34 2.22 1xa3A1 SER 330 H -0.07 0.09 -0.41 -0.55 8.46 7.52 1xa3A1 SER 330 HA -0.00 0.18 0.67 -0.75 4.49 4.59 1xa3A1 SER 330 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.97 1xa3A1 SER 330 HB3 -0.02 -0.02 -0.02 -0.04 3.93 3.83 1xa3A1 ASN 331 H -0.09 0.36 -0.32 -0.55 8.53 7.93 1xa3A1 ASN 331 HA 0.02 0.10 0.51 -0.75 4.76 4.63 1xa3A1 ASN 331 HB2 -0.05 0.16 0.18 -0.04 2.88 3.13 1xa3A1 ASN 331 HB3 -0.01 0.08 0.21 -0.04 2.79 3.03 1xa3A1 ASN 331 HD21 0.08 -0.02 0.05 -0.04 7.03 7.11 1xa3A1 ASN 331 HD22 0.04 0.05 0.07 -0.04 7.74 7.87 1xa3A1 PRO 332 HA 0.05 0.12 0.40 -0.51 4.44 4.50 1xa3A1 PRO 332 HB2 0.04 -0.00 0.10 -0.04 2.28 2.37 1xa3A1 PRO 332 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1xa3A1 PRO 332 HG2 0.03 0.02 0.12 -0.04 2.03 2.16 1xa3A1 PRO 332 HG3 0.03 0.09 0.13 -0.04 2.03 2.23 1xa3A1 PRO 332 HD2 0.05 0.05 0.25 -0.04 3.68 3.98 1xa3A1 PRO 332 HD3 0.03 0.24 0.30 -0.04 3.65 4.18 1xa3A1 GLN 333 H 0.10 0.11 -0.15 -0.55 8.47 7.99 1xa3A1 GLN 333 HA 0.03 0.10 0.43 -0.75 4.36 4.17 1xa3A1 GLN 333 HB2 0.04 -0.00 0.08 -0.04 2.15 2.23 1xa3A1 GLN 333 HB3 0.05 0.00 0.00 -0.04 2.02 2.04 1xa3A1 GLN 333 HG2 -0.03 0.03 -0.04 -0.04 2.40 2.32 1xa3A1 GLN 333 HG3 -0.05 0.02 -0.09 -0.04 2.39 2.23 1xa3A1 GLN 333 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.91 1xa3A1 GLN 333 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.63 1xa3A1 TYR 334 H 0.36 0.08 -0.18 -0.55 8.29 8.00 1xa3A1 TYR 334 HA 0.02 0.02 0.43 -0.75 4.56 4.28 1xa3A1 TYR 334 HB2 0.02 0.19 0.11 -0.04 3.06 3.34 1xa3A1 TYR 334 HB3 0.02 -0.02 -0.07 -0.04 2.98 2.87 1xa3A1 TYR 334 HD2 0.02 -0.09 -0.05 -0.04 7.15 6.99 1xa3A1 TYR 334 HE2 0.02 0.00 -0.06 -0.04 6.85 6.77 1xa3A1 VAL 335 H 0.14 0.54 -0.24 -0.55 8.24 8.13 1xa3A1 VAL 335 HA 0.08 0.06 0.45 -0.75 4.13 3.97 1xa3A1 VAL 335 HB 0.05 0.02 0.09 -0.04 2.12 2.25 1xa3A1 VAL 335 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.85 1xa3A1 VAL 335 HG23 0.05 0.03 -0.06 -0.04 0.95 0.92 1xa3A1 ALA 336 H 0.05 0.58 -0.05 -0.55 8.40 8.43 1xa3A1 ALA 336 HA 0.03 0.00 0.30 -0.75 4.34 3.91 1xa3A1 ALA 336 HB3 0.02 -0.02 0.11 -0.04 1.41 1.48 1xa3A1 ARG 337 H 0.02 0.37 -0.32 -0.55 8.46 7.98 1xa3A1 ARG 337 HA 0.00 0.11 0.59 -0.75 4.34 4.29 1xa3A1 ARG 337 HB2 -0.05 0.05 0.06 -0.04 1.90 1.93 1xa3A1 ARG 337 HB3 -0.04 -0.01 0.06 -0.04 1.80 1.77 1xa3A1 ARG 337 HG2 -0.02 0.00 -0.03 -0.04 1.67 1.58 1xa3A1 ARG 337 HG3 -0.02 -0.03 -0.03 -0.04 1.67 1.54 1xa3A1 ARG 337 HD2 -0.05 -0.05 -0.03 -0.04 3.22 3.05 1xa3A1 ARG 337 HD3 -0.08 -0.03 -0.06 -0.04 3.22 3.01 1xa3A1 GLU 338 H 0.04 0.38 -0.39 -0.55 8.60 8.08 1xa3A1 GLU 338 HA 0.06 0.06 0.35 -0.75 4.29 4.00 1xa3A1 GLU 338 HB2 0.04 0.13 0.04 -0.04 2.09 2.26 1xa3A1 GLU 338 HB3 0.05 -0.07 0.16 -0.04 1.99 2.09 1xa3A1 GLU 338 HG2 0.04 -0.03 0.05 -0.04 2.34 2.36 1xa3A1 GLU 338 HG3 0.03 0.08 -0.17 -0.04 2.34 2.24 1xa3A1 SER 339 H 0.06 0.39 -0.03 -0.55 8.46 8.33 1xa3A1 SER 339 HA 0.01 0.15 0.21 -0.75 4.49 4.11 1xa3A1 SER 339 HB2 0.02 -0.08 0.02 -0.04 3.95 3.87 1xa3A1 SER 339 HB3 -0.12 -0.03 -0.02 -0.04 3.93 3.72 1xa3A1 ILE 340 H 0.15 0.16 -0.17 -0.55 8.25 7.84 1xa3A1 ILE 340 HA 0.15 0.13 0.68 -0.75 4.18 4.39 1xa3A1 ILE 340 HB 0.13 -0.02 -0.00 -0.04 1.89 1.96 1xa3A1 ILE 340 HG12 0.16 0.03 -0.16 -0.04 1.49 1.49 1xa3A1 ILE 340 HG13 0.30 -0.05 -0.40 -0.04 1.21 1.02 1xa3A1 ILE 340 HG23 0.09 -0.01 -0.18 -0.04 0.93 0.79 1xa3A1 ILE 340 HD13 0.07 -0.01 -0.17 -0.04 0.88 0.73 1xa3A1 THR 341 H 0.20 0.76 0.20 -0.55 8.28 8.89 1xa3A1 THR 341 HA 0.11 0.11 0.75 -0.75 4.39 4.60 1xa3A1 THR 341 HB 0.12 0.12 -0.27 -0.04 4.32 4.25 1xa3A1 THR 341 HG23 0.25 0.02 -0.19 -0.04 1.22 1.25 1xa3A1 GLN 342 H 0.16 0.26 0.22 -0.55 8.47 8.56 1xa3A1 GLN 342 HA -0.09 0.33 1.01 -0.75 4.36 4.85 1xa3A1 GLN 342 HB2 0.02 -0.05 0.04 -0.04 2.15 2.12 1xa3A1 GLN 342 HB3 -0.08 -0.01 0.02 -0.04 2.02 1.92 1xa3A1 GLN 342 HG2 -0.09 0.01 -0.12 -0.04 2.40 2.16 1xa3A1 GLN 342 HG3 0.00 -0.03 -0.46 -0.04 2.39 1.86 1xa3A1 GLN 342 HE21 -0.01 -0.04 -0.08 -0.04 6.97 6.80 1xa3A1 GLN 342 HE22 -0.01 0.01 -0.12 -0.04 7.69 7.52 1xa3A1 TRP 343 H -0.48 0.60 0.35 -0.55 7.97 7.89 1xa3A1 TRP 343 HA -0.01 0.11 0.55 -0.75 4.62 4.52 1xa3A1 TRP 343 HB2 -0.03 -0.00 0.07 -0.04 3.23 3.23 1xa3A1 TRP 343 HB3 -0.02 0.07 -0.16 -0.04 3.23 3.08 1xa3A1 TRP 343 HD1 -0.06 0.20 -0.39 -0.04 7.22 6.93 1xa3A1 TRP 343 HE1 -0.06 -0.00 -0.15 -0.04 10.20 9.94 1xa3A1 TRP 343 HE3 -0.00 -0.08 -0.48 -0.04 7.59 6.99 1xa3A1 TRP 343 HZ2 -0.05 -0.01 -0.56 -0.04 7.44 6.79 1xa3A1 TRP 343 HZ3 0.01 0.03 -0.43 -0.04 7.13 6.70 1xa3A1 TRP 343 HH2 -0.01 -0.06 -0.32 -0.04 7.19 6.77 1xa3A1 GLN 344 H 0.23 0.18 0.11 -0.55 8.47 8.45 1xa3A1 GLN 344 HA -0.06 0.27 0.86 -0.75 4.36 4.67 1xa3A1 GLN 344 HB2 0.08 -0.01 0.10 -0.04 2.15 2.28 1xa3A1 GLN 344 HB3 0.03 0.07 -0.02 -0.04 2.02 2.06 1xa3A1 GLN 344 HG2 0.05 -0.07 -0.10 -0.04 2.40 2.24 1xa3A1 GLN 344 HG3 0.03 -0.00 -0.05 -0.04 2.39 2.34 1xa3A1 GLN 344 HE21 -0.02 -0.01 -0.36 -0.04 6.97 6.53 1xa3A1 GLN 344 HE22 0.00 -0.00 -0.19 -0.04 7.69 7.46 1xa3A1 THR 345 H -0.06 0.58 0.18 -0.55 8.28 8.43 1xa3A1 THR 345 HA 0.13 0.12 0.49 -0.75 4.39 4.38 1xa3A1 THR 345 HB 0.04 0.06 0.11 -0.04 4.32 4.49 1xa3A1 THR 345 HG23 -0.07 0.05 -0.08 -0.04 1.22 1.08 1xa3A1 ASP 347 HA 0.02 -0.00 0.28 -0.75 4.63 4.18 1xa3A1 ASP 347 HB2 0.01 -0.00 0.14 -0.04 2.71 2.82 1xa3A1 ASP 347 HB3 0.02 0.00 0.11 -0.04 2.70 2.79 1xa3A1 GLY 348 H 0.02 0.55 -0.45 -0.55 8.43 8.00 1xa3A1 GLY 348 HA2 0.01 0.06 0.30 -0.51 4.01 3.88 1xa3A1 GLY 348 HA3 0.01 0.03 0.33 -0.51 4.01 3.87 1xa3A1 ARG 349 H -0.02 0.06 -0.26 -0.55 8.46 7.69 1xa3A1 ARG 349 HA -0.04 0.15 0.83 -0.75 4.34 4.53 1xa3A1 ARG 349 HB2 -0.05 -0.04 -0.03 -0.04 1.90 1.74 1xa3A1 ARG 349 HB3 -0.06 0.06 0.04 -0.04 1.80 1.81 1xa3A1 ARG 349 HG2 -0.02 0.00 -0.04 -0.04 1.67 1.57 1xa3A1 ARG 349 HG3 -0.01 0.05 -0.21 -0.04 1.67 1.46 1xa3A1 ARG 349 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 1xa3A1 ARG 349 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 1xa3A1 THR 350 H -0.07 0.10 0.14 -0.55 8.28 7.89 1xa3A1 THR 350 HA -0.16 0.23 0.77 -0.75 4.39 4.48 1xa3A1 THR 350 HB -0.09 -0.06 0.11 -0.04 4.32 4.24 1xa3A1 THR 350 HG23 -0.12 0.00 -0.13 -0.04 1.22 0.93 1xa3A1 CYS 351 H -0.50 0.69 0.37 -0.55 8.50 8.51 1xa3A1 CYS 351 HA -0.38 0.07 0.82 -0.75 4.58 4.34 1xa3A1 CYS 351 HB2 -0.52 -0.04 -0.15 -0.04 2.97 2.21 1xa3A1 CYS 351 HB3 -1.79 0.03 -0.04 -0.04 2.97 1.12 1xa3A1 LYS 352 H -0.32 0.14 0.16 -0.55 8.42 7.85 1xa3A1 LYS 352 HA -0.25 0.36 1.11 -0.75 4.32 4.79 1xa3A1 LYS 352 HB2 -0.12 -0.04 -0.05 -0.04 1.87 1.62 1xa3A1 LYS 352 HB3 -0.10 -0.08 0.07 -0.04 1.79 1.64 1xa3A1 LYS 352 HG2 0.01 -0.01 -0.22 -0.04 1.46 1.20 1xa3A1 LYS 352 HG3 -0.01 0.17 -0.01 -0.04 1.46 1.57 1xa3A1 LYS 352 HD2 -0.03 -0.06 -0.07 -0.04 1.69 1.49 1xa3A1 LYS 352 HD3 -0.00 -0.04 -0.09 -0.04 1.68 1.51 1xa3A1 LYS 352 HE2 -0.02 0.06 -0.11 -0.04 2.99 2.89 1xa3A1 LYS 352 HE3 -0.05 -0.02 -0.08 -0.04 2.99 2.80 1xa3A1 GLY 353 H 0.17 0.68 0.29 -0.55 8.43 9.02 1xa3A1 GLY 353 HA2 0.16 -0.05 0.34 -0.51 4.01 3.95 1xa3A1 GLY 353 HA3 0.38 0.09 0.39 -0.51 4.01 4.37 1xa3A1 PRO 354 HA 0.14 0.15 0.64 -0.51 4.44 4.85 1xa3A1 PRO 354 HB2 0.08 0.08 0.05 -0.04 2.28 2.44 1xa3A1 PRO 354 HB3 0.08 0.07 0.12 -0.04 2.02 2.25 1xa3A1 PRO 354 HG2 0.10 0.00 0.07 -0.04 2.03 2.16 1xa3A1 PRO 354 HG3 0.12 -0.02 0.09 -0.04 2.03 2.17 1xa3A1 PRO 354 HD2 0.20 0.12 0.17 -0.04 3.68 4.13 1xa3A1 PRO 354 HD3 0.17 0.03 0.21 -0.04 3.65 4.01 1xa3A1 ASN 355 H 0.10 0.49 0.19 -0.55 8.53 8.76 1xa3A1 ASN 355 HA 0.04 0.00 0.48 -0.75 4.76 4.53 1xa3A1 ASN 355 HB2 0.07 0.15 0.05 -0.04 2.88 3.11 1xa3A1 ASN 355 HB3 0.05 0.09 -0.00 -0.04 2.79 2.88 1xa3A1 ASN 355 HD21 0.05 -0.13 0.05 -0.04 7.03 6.96 1xa3A1 ASN 355 HD22 0.06 0.56 0.14 -0.04 7.74 8.45 1xa3A1 ILE 356 H 0.03 0.08 -0.01 -0.55 8.25 7.80 1xa3A1 ILE 356 HA 0.08 0.15 0.36 -0.75 4.18 4.01 1xa3A1 ILE 356 HB 0.11 -0.00 -0.00 -0.04 1.89 1.95 1xa3A1 ILE 356 HG12 0.01 -0.10 -0.10 -0.04 1.49 1.26 1xa3A1 ILE 356 HG13 0.09 -0.01 -0.45 -0.04 1.21 0.80 1xa3A1 ILE 356 HG23 0.34 0.02 -0.01 -0.04 0.93 1.25 1xa3A1 ILE 356 HD13 0.03 0.05 -0.15 -0.04 0.88 0.77 1xa3A1 PRO 358 HA -0.08 -0.02 0.33 -0.51 4.44 4.17 1xa3A1 PRO 358 HB2 -0.37 -0.04 -0.02 -0.04 2.28 1.82 1xa3A1 PRO 358 HB3 -0.17 -0.02 0.04 -0.04 2.02 1.82 1xa3A1 PRO 358 HG2 -1.16 -0.02 -0.22 -0.04 2.03 0.59 1xa3A1 PRO 358 HG3 -0.43 -0.02 -0.05 -0.04 2.03 1.49 1xa3A1 PRO 358 HD2 -0.13 0.01 0.00 -0.04 3.68 3.52 1xa3A1 PRO 358 HD3 0.18 -0.00 0.02 -0.04 3.65 3.80 1xa3A1 LYS 359 H -0.20 0.11 0.06 -0.55 8.42 7.83 1xa3A1 LYS 359 HA -0.05 0.17 0.63 -0.75 4.32 4.32 1xa3A1 LYS 359 HB2 -0.09 -0.08 0.16 -0.04 1.87 1.81 1xa3A1 LYS 359 HB3 -0.04 0.04 -0.02 -0.04 1.79 1.73 1xa3A1 LYS 359 HG2 -0.01 0.13 -0.05 -0.04 1.46 1.49 1xa3A1 LYS 359 HG3 -0.05 -0.06 -0.04 -0.04 1.46 1.27 1xa3A1 LYS 359 HD2 -0.04 -0.10 0.01 -0.04 1.69 1.52 1xa3A1 LYS 359 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1xa3A1 LYS 359 HE2 -0.03 -0.10 -0.03 -0.04 2.99 2.79 1xa3A1 LYS 359 HE3 -0.02 -0.04 0.04 -0.04 2.99 2.94 1xa3A1 PHE 360 H 0.11 0.21 0.08 -0.55 8.34 8.19 1xa3A1 PHE 360 HA -0.12 0.08 0.76 -0.75 4.62 4.58 1xa3A1 PHE 360 HB2 -0.09 0.07 -0.22 -0.04 3.15 2.86 1xa3A1 PHE 360 HB3 -0.11 -0.15 -0.13 -0.04 3.06 2.64 1xa3A1 PHE 360 HD2 -0.23 -0.07 0.02 -0.04 7.28 6.96 1xa3A1 PHE 360 HE2 -1.17 0.02 -0.03 -0.04 7.38 6.15 1xa3A1 PHE 360 HZ -1.81 0.01 -0.04 -0.04 7.32 5.44 1xa3A1 LYS 361 H 0.04 0.11 0.07 -0.55 8.42 8.09 1xa3A1 LYS 361 HA 0.02 0.14 0.30 -0.75 4.32 4.03 1xa3A1 LYS 361 HB2 -0.01 0.04 0.08 -0.04 1.87 1.94 1xa3A1 LYS 361 HB3 0.01 -0.09 0.15 -0.04 1.79 1.83 1xa3A1 LYS 361 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 1xa3A1 LYS 361 HG3 0.01 0.01 -0.19 -0.04 1.46 1.25 1xa3A1 LYS 361 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.60 1xa3A1 LYS 361 HD3 0.01 0.07 0.05 -0.04 1.68 1.78 1xa3A1 LYS 361 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.95 1xa3A1 LYS 361 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1xa3A1 ASN 362 H 0.04 0.01 -0.01 -0.55 8.53 8.02 1xa3A1 ASN 362 HA 0.02 0.14 0.52 -0.75 4.76 4.69 1xa3A1 ASN 362 HB2 0.01 -0.02 0.07 -0.04 2.88 2.90 1xa3A1 ASN 362 HB3 0.01 0.05 0.01 -0.04 2.79 2.82 1xa3A1 ASN 362 HD21 0.00 -0.02 0.00 -0.04 7.03 6.98 1xa3A1 ASN 362 HD22 0.01 0.04 0.01 -0.04 7.74 7.75 1xa3A1 ASN 363 H 0.04 -0.05 -0.27 -0.55 8.53 7.70 1xa3A1 ASN 363 HA 0.03 0.27 0.84 -0.75 4.76 5.14 1xa3A1 ASN 363 HB2 -0.13 -0.06 -0.01 -0.04 2.88 2.65 1xa3A1 ASN 363 HB3 -0.07 -0.02 -0.10 -0.04 2.79 2.56 1xa3A1 ASN 363 HD21 -0.01 -0.05 -0.14 -0.04 7.03 6.79 1xa3A1 ASN 363 HD22 0.00 0.06 -0.03 -0.04 7.74 7.73 1xa3A1 PRO 364 HA 0.20 -0.12 0.47 -0.51 4.44 4.48 1xa3A1 PRO 364 HB2 0.09 0.17 0.05 -0.04 2.28 2.55 1xa3A1 PRO 364 HB3 0.09 0.08 0.14 -0.04 2.02 2.29 1xa3A1 PRO 364 HG2 0.07 -0.01 0.04 -0.04 2.03 2.09 1xa3A1 PRO 364 HG3 0.05 0.02 0.04 -0.04 2.03 2.10 1xa3A1 PRO 364 HD2 0.06 0.12 -0.02 -0.04 3.68 3.80 1xa3A1 PRO 364 HD3 0.06 0.24 -0.45 -0.04 3.65 3.46 1xa3A1 GLY 365 H 0.28 0.02 0.23 -0.55 8.43 8.40 1xa3A1 GLY 365 HA2 0.57 0.10 0.68 -0.51 4.01 4.85 1xa3A1 GLY 365 HA3 0.39 0.16 0.46 -0.51 4.01 4.51 1xa3A1 GLN 366 H -0.03 0.44 0.24 -0.55 8.47 8.57 1xa3A1 GLN 366 HA -0.08 0.03 0.53 -0.75 4.36 4.10 1xa3A1 GLN 366 HB2 -0.18 -0.04 0.02 -0.04 2.15 1.91 1xa3A1 GLN 366 HB3 -0.23 0.11 -0.27 -0.04 2.02 1.59 1xa3A1 GLN 366 HG2 -2.09 0.01 -0.14 -0.04 2.40 0.13 1xa3A1 GLN 366 HG3 -0.57 -0.04 -0.48 -0.04 2.39 1.27 1xa3A1 GLN 366 HE21 -0.08 -0.05 -0.09 -0.04 6.97 6.71 1xa3A1 GLN 366 HE22 -0.10 0.00 -0.17 -0.04 7.69 7.38 1xa3A1 ILE 367 H -0.10 0.15 0.11 -0.55 8.25 7.86 1xa3A1 ILE 367 HA -0.21 0.17 0.82 -0.75 4.18 4.22 1xa3A1 ILE 367 HB -0.12 -0.03 0.16 -0.04 1.89 1.87 1xa3A1 ILE 367 HG12 -0.50 0.10 -0.07 -0.04 1.49 0.98 1xa3A1 ILE 367 HG13 -0.18 -0.10 -0.13 -0.04 1.21 0.75 1xa3A1 ILE 367 HG23 -0.64 0.00 -0.12 -0.04 0.93 0.13 1xa3A1 ILE 367 HD13 -0.25 0.01 -0.09 -0.04 0.88 0.50 1xa3A1 TRP 368 H -0.18 0.23 0.16 -0.55 7.97 7.63 1xa3A1 TRP 368 HA -0.07 0.17 0.95 -0.75 4.62 4.91 1xa3A1 TRP 368 HB2 -0.02 -0.03 0.12 -0.04 3.23 3.27 1xa3A1 TRP 368 HB3 -0.18 0.00 -0.07 -0.04 3.23 2.94 1xa3A1 TRP 368 HD1 0.07 0.08 0.07 -0.04 7.22 7.39 1xa3A1 TRP 368 HE1 0.20 0.20 0.11 -0.04 10.20 10.66 1xa3A1 TRP 368 HE3 0.03 -0.10 -0.08 -0.04 7.59 7.40 1xa3A1 TRP 368 HZ2 -0.04 0.12 -0.08 -0.04 7.44 7.40 1xa3A1 TRP 368 HZ3 0.04 -0.06 0.00 -0.04 7.13 7.08 1xa3A1 TRP 368 HH2 -0.24 -0.02 -0.10 -0.04 7.19 6.80 1xa3A1 ARG 369 H -0.76 0.12 0.19 -0.55 8.46 7.46 1xa3A1 ARG 369 HA -0.30 0.11 0.84 -0.75 4.34 4.25 1xa3A1 ARG 369 HB2 -2.73 0.01 -0.13 -0.04 1.90 -0.99 1xa3A1 ARG 369 HB3 -1.08 -0.06 0.09 -0.04 1.80 0.71 1xa3A1 ARG 369 HG2 -0.32 -0.04 0.13 -0.04 1.67 1.40 1xa3A1 ARG 369 HG3 -0.38 -0.01 0.07 -0.04 1.67 1.32 1xa3A1 ARG 369 HD2 -0.85 0.02 -0.07 -0.04 3.22 2.27 1xa3A1 ARG 369 HD3 -0.34 0.21 0.13 -0.04 3.22 3.17 1xa3A1 GLY 370 H -0.08 0.12 0.13 -0.55 8.43 8.05 1xa3A1 GLY 370 HA2 0.05 0.18 0.60 -0.51 4.01 4.33 1xa3A1 GLY 370 HA3 0.08 -0.05 0.35 -0.51 4.01 3.88 1xa3A1 PRO 372 HA 0.05 -0.15 0.04 -0.51 4.44 3.87 1xa3A1 PRO 372 HB2 0.05 -0.02 0.06 -0.04 2.28 2.33 1xa3A1 PRO 372 HB3 0.03 0.07 0.24 -0.04 2.02 2.32 1xa3A1 PRO 372 HG2 0.34 -0.13 -0.11 -0.04 2.03 2.09 1xa3A1 PRO 372 HG3 0.21 0.02 -0.30 -0.04 2.03 1.92 1xa3A1 PRO 372 HD2 0.31 0.02 -0.21 -0.04 3.68 3.76 1xa3A1 PRO 372 HD3 0.03 0.18 -0.81 -0.04 3.65 3.01 1xa3A1 SER 373 H 0.03 0.07 0.06 -0.55 8.46 8.07 1xa3A1 SER 373 HA 0.03 0.10 0.61 -0.75 4.49 4.48 1xa3A1 SER 373 HB2 0.02 -0.03 0.09 -0.04 3.95 3.99 1xa3A1 SER 373 HB3 0.03 0.01 0.07 -0.04 3.93 4.00 1xa3A1 HIS 374 H 0.06 0.08 0.10 -0.55 8.41 8.10 1xa3A1 HIS 374 HA -0.31 0.01 0.32 -0.75 4.63 3.90 1xa3A1 HIS 374 HB2 -0.11 -0.03 0.10 -0.04 3.26 3.18 1xa3A1 HIS 374 HB3 -0.09 0.01 0.12 -0.04 3.20 3.19 1xa3A1 HIS 374 HD2 -0.28 -0.09 -0.05 -0.04 6.97 6.50 1xa3A1 HIS 374 HE1 -0.13 -0.06 -0.69 -0.04 7.75 6.84 1xa3A1 GLY 375 H -0.07 0.11 -0.03 -0.55 8.43 7.89 1xa3A1 GLY 375 HA2 -0.13 -0.05 0.09 -0.51 4.01 3.41 1xa3A1 GLY 375 HA3 -0.18 0.13 0.29 -0.51 4.01 3.75 1xa3A1 ASP 377 HA 0.04 -0.12 0.37 -0.75 4.63 4.16 1xa3A1 ASP 377 HB2 0.09 0.11 0.03 -0.04 2.71 2.90 1xa3A1 ASP 377 HB3 0.10 -0.03 0.15 -0.04 2.70 2.88 1xa3A1 THR 378 H -0.05 0.47 -1.01 -0.55 8.28 7.14 1xa3A1 THR 378 HA -0.06 0.02 0.35 -0.75 4.39 3.95 1xa3A1 THR 378 HB -0.08 -0.08 0.27 -0.04 4.32 4.40 1xa3A1 THR 378 HG23 -0.11 -0.02 -0.12 -0.04 1.22 0.93 1xa3A1 ALA 379 H -0.04 0.16 -0.00 -0.55 8.40 7.98 1xa3A1 ALA 379 HA -0.04 0.02 0.32 -0.75 4.34 3.89 1xa3A1 ALA 379 HB3 -0.02 0.00 0.07 -0.04 1.41 1.43 1xa3A1 ALA 380 H 0.00 0.13 -0.25 -0.55 8.40 7.74 1xa3A1 ALA 380 HA 0.01 -0.00 0.32 -0.75 4.34 3.91 1xa3A1 ALA 380 HB3 0.03 0.05 0.07 -0.04 1.41 1.51 1xa3A1 ILE 381 H -0.01 0.56 -0.12 -0.55 8.25 8.13 1xa3A1 ILE 381 HA -0.03 0.11 0.45 -0.75 4.18 3.96 1xa3A1 ILE 381 HB -0.04 0.03 0.08 -0.04 1.89 1.91 1xa3A1 ILE 381 HG12 -0.05 0.04 -0.07 -0.04 1.49 1.37 1xa3A1 ILE 381 HG13 -0.01 0.00 -0.01 -0.04 1.21 1.14 1xa3A1 ILE 381 HG23 -0.04 -0.01 -0.22 -0.04 0.93 0.62 1xa3A1 ILE 381 HD13 0.01 -0.02 -0.31 -0.04 0.88 0.52 1xa3A1 LEU 382 H -0.05 0.57 -0.06 -0.55 8.37 8.28 1xa3A1 LEU 382 HA -0.04 0.08 0.39 -0.75 4.35 4.02 1xa3A1 LEU 382 HB2 -0.08 0.04 0.09 -0.04 1.64 1.64 1xa3A1 LEU 382 HB3 -0.22 -0.11 -0.03 -0.04 1.64 1.24 1xa3A1 LEU 382 HG -0.14 0.16 0.04 -0.04 1.64 1.66 1xa3A1 LEU 382 HD13 -0.22 -0.04 -0.10 -0.04 0.93 0.53 1xa3A1 LEU 382 HD23 -0.38 0.00 -0.09 -0.04 0.89 0.38 1xa3A1 LYS 383 H 0.02 0.63 -0.10 -0.55 8.42 8.40 1xa3A1 LYS 383 HA 0.07 0.18 0.48 -0.75 4.32 4.30 1xa3A1 LYS 383 HB2 0.02 -0.10 0.07 -0.04 1.87 1.83 1xa3A1 LYS 383 HB3 0.01 0.11 0.14 -0.04 1.79 2.01 1xa3A1 LYS 383 HG2 0.01 0.07 -0.18 -0.04 1.46 1.32 1xa3A1 LYS 383 HG3 0.02 -0.04 0.03 -0.04 1.46 1.42 1xa3A1 LYS 383 HD2 0.01 -0.09 -0.03 -0.04 1.69 1.54 1xa3A1 LYS 383 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 1xa3A1 LYS 383 HE2 0.01 -0.09 -0.01 -0.04 2.99 2.85 1xa3A1 LYS 383 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1xa3A1 ASN 384 H 0.01 0.51 -0.22 -0.55 8.53 8.29 1xa3A1 ASN 384 HA 0.00 -0.04 0.37 -0.75 4.76 4.33 1xa3A1 ASN 384 HB2 -0.01 0.10 0.18 -0.04 2.88 3.10 1xa3A1 ASN 384 HB3 -0.01 0.13 0.11 -0.04 2.79 2.98 1xa3A1 ASN 384 HD21 -0.02 0.02 0.03 -0.04 7.03 7.02 1xa3A1 ASN 384 HD22 -0.01 -0.11 0.05 -0.04 7.74 7.63 1xa3A1 ILE 385 H 0.06 0.31 -0.43 -0.55 8.25 7.64 1xa3A1 ILE 385 HA 0.01 0.20 0.85 -0.75 4.18 4.49 1xa3A1 ILE 385 HB 0.04 0.01 0.03 -0.04 1.89 1.93 1xa3A1 ILE 385 HG12 0.09 0.14 0.04 -0.04 1.49 1.72 1xa3A1 ILE 385 HG13 0.30 -0.08 -0.18 -0.04 1.21 1.21 1xa3A1 ILE 385 HG23 -0.01 0.02 -0.13 -0.04 0.93 0.77 1xa3A1 ILE 385 HD13 0.04 -0.05 -0.12 -0.04 0.88 0.71 1xa3A1 GLY 386 H 0.05 0.39 -0.20 -0.55 8.43 8.12 1xa3A1 GLY 386 HA2 -0.03 -0.01 0.19 -0.51 4.01 3.65 1xa3A1 GLY 386 HA3 -0.08 0.11 0.44 -0.51 4.01 3.96 1xa3A1 TYR 387 H 0.21 0.55 0.04 -0.55 8.29 8.54 1xa3A1 TYR 387 HA -0.02 0.03 0.65 -0.75 4.56 4.47 1xa3A1 TYR 387 HB2 -0.02 0.03 -0.25 -0.04 3.06 2.77 1xa3A1 TYR 387 HB3 -0.02 -0.10 -0.14 -0.04 2.98 2.68 1xa3A1 TYR 387 HD2 -0.03 0.04 -0.12 -0.04 7.15 7.00 1xa3A1 TYR 387 HE2 -0.03 0.04 -0.08 -0.04 6.85 6.73 1xa3A1 SER 388 H 0.04 0.04 0.16 -0.55 8.46 8.15 1xa3A1 SER 388 HA 0.02 0.27 0.70 -0.75 4.49 4.74 1xa3A1 SER 388 HB2 0.01 -0.05 0.16 -0.04 3.95 4.02 1xa3A1 SER 388 HB3 -0.01 0.18 0.09 -0.04 3.93 4.16 1xa3A1 GLU 389 H 0.02 0.22 0.15 -0.55 8.60 8.43 1xa3A1 GLU 389 HA 0.02 0.13 0.40 -0.75 4.29 4.08 1xa3A1 GLU 389 HB2 0.01 0.03 0.17 -0.04 2.09 2.26 1xa3A1 GLU 389 HB3 0.01 0.01 -0.02 -0.04 1.99 1.95 1xa3A1 GLU 389 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 1xa3A1 GLU 389 HG3 0.01 0.05 0.05 -0.04 2.34 2.40 1xa3A1 ASN 390 H 0.01 0.11 -0.11 -0.55 8.53 8.00 1xa3A1 ASN 390 HA 0.01 0.11 0.50 -0.75 4.76 4.62 1xa3A1 ASN 390 HB2 0.01 -0.02 0.04 -0.04 2.88 2.87 1xa3A1 ASN 390 HB3 0.01 0.05 -0.04 -0.04 2.79 2.77 1xa3A1 ASN 390 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 1xa3A1 ASN 390 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 1xa3A1 ASP 391 H 0.04 0.06 -0.22 -0.55 8.40 7.74 1xa3A1 ASP 391 HA 0.06 0.05 0.41 -0.75 4.63 4.40 1xa3A1 ASP 391 HB2 0.18 0.10 0.12 -0.04 2.71 3.07 1xa3A1 ASP 391 HB3 0.35 0.08 -0.02 -0.04 2.70 3.07 1xa3A1 ILE 392 H 0.05 0.46 -0.30 -0.55 8.25 7.91 1xa3A1 ILE 392 HA -0.05 0.06 0.39 -0.75 4.18 3.82 1xa3A1 ILE 392 HB -0.00 0.08 0.08 -0.04 1.89 2.01 1xa3A1 ILE 392 HG12 -0.06 -0.00 -0.10 -0.04 1.49 1.29 1xa3A1 ILE 392 HG13 0.07 0.03 -0.15 -0.04 1.21 1.11 1xa3A1 ILE 392 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 1xa3A1 ILE 392 HD13 0.02 -0.02 -0.17 -0.04 0.88 0.67 1xa3A1 GLN 393 H 0.00 0.47 -0.10 -0.55 8.47 8.29 1xa3A1 GLN 393 HA -0.02 0.02 0.40 -0.75 4.36 4.00 1xa3A1 GLN 393 HB2 -0.01 0.05 0.14 -0.04 2.15 2.29 1xa3A1 GLN 393 HB3 -0.00 0.06 0.16 -0.04 2.02 2.20 1xa3A1 GLN 393 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.34 1xa3A1 GLN 393 HG3 -0.01 -0.02 -0.08 -0.04 2.39 2.24 1xa3A1 GLN 393 HE21 -0.02 0.03 0.02 -0.04 6.97 6.96 1xa3A1 GLN 393 HE22 -0.02 -0.06 0.07 -0.04 7.69 7.64 1xa3A1 GLU 394 H 0.00 0.51 -0.26 -0.55 8.60 8.31 1xa3A1 GLU 394 HA -0.01 -0.00 0.37 -0.75 4.29 3.90 1xa3A1 GLU 394 HB2 0.02 0.12 0.15 -0.04 2.09 2.34 1xa3A1 GLU 394 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.89 1xa3A1 GLU 394 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 1xa3A1 GLU 394 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 1xa3A1 LEU 395 H -0.02 0.49 -0.16 -0.55 8.37 8.14 1xa3A1 LEU 395 HA -0.04 -0.03 0.45 -0.75 4.35 3.98 1xa3A1 LEU 395 HB2 -0.09 0.15 0.11 -0.04 1.64 1.78 1xa3A1 LEU 395 HB3 -0.10 -0.07 -0.14 -0.04 1.64 1.29 1xa3A1 LEU 395 HG -0.04 0.14 0.03 -0.04 1.64 1.73 1xa3A1 LEU 395 HD13 -0.29 0.00 -0.10 -0.04 0.93 0.51 1xa3A1 LEU 395 HD23 -0.06 -0.01 -0.16 -0.04 0.89 0.63 1xa3A1 VAL 396 H -0.05 0.56 -0.16 -0.55 8.24 8.05 1xa3A1 VAL 396 HA -0.07 0.19 0.49 -0.75 4.13 3.98 1xa3A1 VAL 396 HB -0.04 0.09 0.17 -0.04 2.12 2.30 1xa3A1 VAL 396 HG13 -0.05 -0.01 -0.05 -0.04 0.97 0.82 1xa3A1 VAL 396 HG23 -0.07 0.04 -0.09 -0.04 0.95 0.80 1xa3A1 SER 397 H -0.03 0.61 -0.00 -0.55 8.46 8.49 1xa3A1 SER 397 HA -0.02 0.02 0.43 -0.75 4.49 4.16 1xa3A1 SER 397 HB2 -0.01 0.05 0.11 -0.04 3.95 4.06 1xa3A1 SER 397 HB3 -0.01 -0.06 0.07 -0.04 3.93 3.89 1xa3A1 LYS 398 H -0.03 0.47 -0.28 -0.55 8.42 8.03 1xa3A1 LYS 398 HA -0.01 0.06 0.52 -0.75 4.32 4.12 1xa3A1 LYS 398 HB2 -0.02 0.11 0.19 -0.04 1.87 2.10 1xa3A1 LYS 398 HB3 -0.02 -0.10 0.14 -0.04 1.79 1.78 1xa3A1 LYS 398 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 1xa3A1 LYS 398 HG3 -0.01 0.06 0.03 -0.04 1.46 1.50 1xa3A1 LYS 398 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.59 1xa3A1 LYS 398 HD3 -0.01 -0.08 0.01 -0.04 1.68 1.56 1xa3A1 LYS 398 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1xa3A1 LYS 398 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1xa3A1 GLY 399 H -0.04 0.51 -0.48 -0.55 8.43 7.88 1xa3A1 GLY 399 HA2 -0.05 0.08 0.33 -0.51 4.01 3.86 1xa3A1 GLY 399 HA3 -0.03 0.02 0.57 -0.51 4.01 4.06 1xa3A1 LEU 400 H -0.06 0.52 -0.04 -0.55 8.37 8.24 1xa3A1 LEU 400 HA -0.09 0.08 0.70 -0.75 4.35 4.29 1xa3A1 LEU 400 HB2 -0.06 0.08 0.06 -0.04 1.64 1.67 1xa3A1 LEU 400 HB3 -0.08 -0.07 0.11 -0.04 1.64 1.56 1xa3A1 LEU 400 HG -0.04 0.17 -0.20 -0.04 1.64 1.53 1xa3A1 LEU 400 HD13 -0.03 -0.07 0.05 -0.04 0.93 0.84 1xa3A1 LEU 400 HD23 -0.04 0.02 -0.01 -0.04 0.89 0.83 1xa3A1 ALA 401 H -0.10 0.31 -0.10 -0.55 8.40 7.96 1xa3A1 ALA 401 HA -0.14 0.20 0.49 -0.75 4.34 4.14 1xa3A1 ALA 401 HB3 -0.12 0.00 -0.04 -0.04 1.41 1.21 1xa3A1 LYS 402 H -0.16 0.56 0.17 -0.55 8.42 8.44 1xa3A1 LYS 402 HA -0.13 0.09 0.71 -0.75 4.32 4.24 1xa3A1 LYS 402 HB2 -0.21 0.03 -0.02 -0.04 1.87 1.63 1xa3A1 LYS 402 HB3 -0.30 -0.04 0.04 -0.04 1.79 1.45 1xa3A1 LYS 402 HG2 -0.23 0.19 -0.31 -0.04 1.46 1.07 1xa3A1 LYS 402 HG3 -0.19 -0.07 0.01 -0.04 1.46 1.17 1xa3A1 LYS 402 HD2 -0.51 0.17 -0.04 -0.04 1.69 1.27 1xa3A1 LYS 402 HD3 -0.89 -0.09 -0.23 -0.04 1.68 0.42 1xa3A1 LYS 402 HE2 -0.22 -0.07 -0.05 -0.04 2.99 2.62 1xa3A1 LYS 402 HE3 -0.48 -0.11 -0.10 -0.04 2.99 2.26 1xa3A1 VAL 403 H -0.10 0.11 0.04 -0.55 8.24 7.73 1xa3A1 VAL 403 HA -0.09 0.31 0.88 -0.75 4.13 4.47 1xa3A1 VAL 403 HB -0.05 0.02 0.10 -0.04 2.12 2.15 1xa3A1 VAL 403 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.69 1xa3A1 VAL 403 HG23 -0.05 0.00 0.05 -0.04 0.95 0.90