============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. HIS 2 0.900 -3.202 88.844-154.143 -99.200 -91.000 PHE 5 1.000 -2.652 93.453-159.362 -99.200 -91.000 PHE 9 1.000 1.279 96.925-160.292 -99.200 -91.000 HIS 14 0.900 12.216 98.560-152.319 -99.200 -91.000 PHE 33 1.000 -6.525 105.258-123.799 -99.200 -91.000 PHE 36 1.000 -11.302 117.419-126.444 -99.200 -91.000 TYR 40 0.840 -3.873 113.888-136.908 -99.200 -91.000 HIS 41 0.900 -9.233 121.057-136.240 -99.200 -91.000 TRP 44 1.040 -13.225 115.495-132.208 -99.200 -91.000 TRP6 44 1.020 -13.069 113.585-130.815 -99.200 -91.000 TYR 47 0.840 -16.060 109.970-131.085 -99.200 -91.000 PHE 54 1.000 -25.490 104.797-128.560 -99.200 -91.000 TRP 55 1.040 -28.544 102.869-134.525 -99.200 -91.000 TRP6 55 1.020 -29.572 100.787-134.978 -99.200 -91.000 PHE 69 1.000 -40.956 85.698-141.509 -99.200 -91.000 TYR 79 0.840 -32.976 87.470-150.207 -99.200 -91.000 TYR 97 0.840 -12.568 88.010-133.781 -99.200 -91.000 PHE 102 1.000 -8.021 97.889-141.675 -99.200 -91.000 PHE 114 1.000 -15.474 106.310-137.537 -99.200 -91.000 TYR 115 0.840 -10.625 102.321-137.164 -99.200 -91.000 PHE 117 1.000 -20.688 105.694-131.998 -99.200 -91.000 TYR 125 0.840 -24.610 98.291-136.402 -99.200 -91.000 TYR 129 0.840 -27.919 91.670-138.530 -99.200 -91.000 PHE 136 1.000 -38.485 88.618-138.752 -99.200 -91.000 PHE 137 1.000 -36.642 83.287-140.149 -99.200 -91.000 PHE 146 1.000 -27.367 80.889-138.207 -99.200 -91.000 HIS 157 0.900 -15.032 81.580-154.655 -99.200 -91.000 PHE 161 1.000 -11.363 91.755-151.277 -99.200 -91.000 TRP 165 1.040 -7.212 92.035-152.042 -99.200 -91.000 TRP6 165 1.020 -5.564 92.981-153.447 -99.200 -91.000 TYR 173 0.840 -3.072 102.364-142.449 -99.200 -91.000 PHE 180 1.000 -12.019 97.796-142.087 -99.200 -91.000 PHE 187 1.000 -16.525 91.615-150.090 -99.200 -91.000 TYR 192 0.840 -26.439 97.196-146.305 -99.200 -91.000 PHE 196 1.000 -31.927 100.924-148.258 -99.200 -91.000 TRP 197 1.040 -38.088 95.426-154.536 -99.200 -91.000 TRP6 197 1.020 -38.804 93.288-153.825 -99.200 -91.000 TYR 221 0.840 -19.730 102.234-138.850 -99.200 -91.000 PHE 224 1.000 -12.232 107.401-139.207 -99.200 -91.000 PHE 229 1.000 -6.332 105.614-150.696 -99.200 -91.000 HIS 231 0.900 -6.224 112.266-143.216 -99.200 -91.000 TYR 255 0.840 -22.139 86.417-150.067 -99.200 -91.000 TYR 256 0.840 -26.886 89.685-153.423 -99.200 -91.000 PHE 265 1.000 -36.352 89.428-151.239 -99.200 -91.000 HIS 273 0.900 -24.662 89.899-161.514 -99.200 -91.000 TYR 275 0.840 -27.060 100.088-155.403 -99.200 -91.000 PHE 278 1.000 -24.523 104.637-158.289 -99.200 -91.000 PHE 287 1.000 -10.737 104.009-151.464 -99.200 -91.000 TYR 292 0.840 -13.420 97.878-164.670 -99.200 -91.000 TYR 293 0.840 -17.260 97.073-162.074 -99.200 -91.000 PHE 299 1.000 -31.490 98.251-157.462 -99.200 -91.000 PHE 301 1.000 -30.861 101.533-153.164 -99.200 -91.000 PHE 304 1.000 -31.283 120.671-151.920 -99.200 -91.000 PHE 305 1.000 -27.075 125.284-147.890 -99.200 -91.000 TYR 312 0.840 -24.053 125.562-159.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smsB1 ALA 3 HA 0.03 0.07 0.14 -0.75 4.34 3.84 1smsB1 ALA 3 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 1smsB1 HIS 4 H 0.08 0.20 0.11 -0.55 8.41 8.25 1smsB1 HIS 4 HA -0.03 0.07 0.41 -0.75 4.63 4.32 1smsB1 HIS 4 HB2 -0.15 0.03 0.11 -0.04 3.26 3.21 1smsB1 HIS 4 HB3 -0.14 -0.01 0.11 -0.04 3.20 3.13 1smsB1 HIS 4 HD2 -0.30 0.02 -0.03 -0.04 6.97 6.61 1smsB1 HIS 4 HE1 -1.73 -0.02 -0.02 -0.04 7.75 5.93 1smsB1 ASN 5 H -0.04 0.09 -0.36 -0.55 8.53 7.68 1smsB1 ASN 5 HA -0.26 0.09 0.45 -0.75 4.76 4.28 1smsB1 ASN 5 HB2 -0.04 0.05 0.01 -0.04 2.88 2.86 1smsB1 ASN 5 HB3 -0.07 0.02 -0.06 -0.04 2.79 2.64 1smsB1 ASN 5 HD21 -0.03 0.04 0.01 -0.04 7.03 7.00 1smsB1 ASN 5 HD22 -0.03 0.02 0.01 -0.04 7.74 7.71 1smsB1 GLN 6 H 0.01 0.34 -0.20 -0.55 8.47 8.07 1smsB1 GLN 6 HA 0.02 0.00 0.32 -0.75 4.36 3.95 1smsB1 GLN 6 HB2 0.06 0.29 0.13 -0.04 2.15 2.60 1smsB1 GLN 6 HB3 0.07 -0.04 -0.02 -0.04 2.02 1.98 1smsB1 GLN 6 HG2 0.02 -0.06 0.05 -0.04 2.40 2.37 1smsB1 GLN 6 HG3 0.02 0.05 0.07 -0.04 2.39 2.49 1smsB1 GLN 6 HE21 0.03 -0.08 0.02 -0.04 6.97 6.90 1smsB1 GLN 6 HE22 0.03 0.24 0.09 -0.04 7.69 8.01 1smsB1 PHE 7 H 0.16 0.29 -0.58 -0.55 8.34 7.66 1smsB1 PHE 7 HA 0.12 0.07 0.51 -0.75 4.62 4.56 1smsB1 PHE 7 HB2 0.08 -0.01 0.06 -0.04 3.15 3.24 1smsB1 PHE 7 HB3 -0.02 0.25 0.16 -0.04 3.06 3.42 1smsB1 PHE 7 HD2 0.12 0.05 -0.01 -0.04 7.28 7.40 1smsB1 PHE 7 HE2 0.16 0.00 -0.06 -0.04 7.38 7.45 1smsB1 PHE 7 HZ -0.15 -0.05 -0.26 -0.04 7.32 6.82 1smsB1 LEU 8 H -0.07 0.35 0.06 -0.55 8.37 8.16 1smsB1 LEU 8 HA -0.30 -0.01 0.41 -0.75 4.35 3.70 1smsB1 LEU 8 HB2 -0.22 0.04 0.16 -0.04 1.64 1.59 1smsB1 LEU 8 HB3 -0.12 -0.04 0.09 -0.04 1.64 1.54 1smsB1 LEU 8 HG -0.23 0.04 0.08 -0.04 1.64 1.49 1smsB1 LEU 8 HD13 -0.33 0.02 0.02 -0.04 0.93 0.60 1smsB1 LEU 8 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 1smsB1 LYS 9 H -0.02 0.43 -0.61 -0.55 8.42 7.66 1smsB1 LYS 9 HA -0.02 0.03 0.51 -0.75 4.32 4.09 1smsB1 LYS 9 HB2 -0.02 -0.03 -0.08 -0.04 1.87 1.70 1smsB1 LYS 9 HB3 -0.00 0.19 0.05 -0.04 1.79 1.99 1smsB1 LYS 9 HG2 -0.02 0.00 -0.14 -0.04 1.46 1.27 1smsB1 LYS 9 HG3 -0.02 -0.04 0.06 -0.04 1.46 1.42 1smsB1 LYS 9 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 1smsB1 LYS 9 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.63 1smsB1 LYS 9 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1smsB1 LYS 9 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1smsB1 THR 10 H 0.03 0.46 -0.27 -0.55 8.28 7.96 1smsB1 THR 10 HA -0.11 0.04 0.44 -0.75 4.39 4.01 1smsB1 THR 10 HB 0.15 0.23 0.17 -0.04 4.32 4.84 1smsB1 THR 10 HG23 -0.47 -0.04 0.07 -0.04 1.22 0.74 1smsB1 PHE 11 H 0.18 0.28 -0.78 -0.55 8.34 7.47 1smsB1 PHE 11 HA -0.06 0.19 0.91 -0.75 4.62 4.91 1smsB1 PHE 11 HB2 -0.14 0.13 0.07 -0.04 3.15 3.17 1smsB1 PHE 11 HB3 -0.06 -0.15 0.20 -0.04 3.06 3.00 1smsB1 PHE 11 HD2 -0.21 0.04 -0.04 -0.04 7.28 7.03 1smsB1 PHE 11 HE2 -0.22 -0.00 -0.01 -0.04 7.38 7.11 1smsB1 PHE 11 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.23 1smsB1 GLN 12 H 0.01 0.49 -0.20 -0.55 8.47 8.22 1smsB1 GLN 12 HA 0.05 0.06 0.37 -0.75 4.36 4.09 1smsB1 GLN 12 HB2 -0.02 0.11 0.13 -0.04 2.15 2.33 1smsB1 GLN 12 HB3 -0.01 -0.03 0.24 -0.04 2.02 2.17 1smsB1 GLN 12 HG2 0.00 0.09 0.23 -0.04 2.40 2.68 1smsB1 GLN 12 HG3 -0.02 0.01 0.14 -0.04 2.39 2.48 1smsB1 GLN 12 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.87 1smsB1 GLN 12 HE22 -0.00 0.17 -0.06 -0.04 7.69 7.76 1smsB1 LYS 13 H 0.06 0.02 -0.85 -0.55 8.42 7.09 1smsB1 LYS 13 HA 0.09 0.22 0.88 -0.75 4.32 4.75 1smsB1 LYS 13 HB2 0.00 0.02 -0.06 -0.04 1.87 1.78 1smsB1 LYS 13 HB3 0.03 0.02 0.08 -0.04 1.79 1.88 1smsB1 LYS 13 HG2 -0.02 0.02 -0.07 -0.04 1.46 1.36 1smsB1 LYS 13 HG3 -0.01 0.16 -0.22 -0.04 1.46 1.34 1smsB1 LYS 13 HD2 -0.03 -0.29 -0.51 -0.04 1.69 0.83 1smsB1 LYS 13 HD3 -0.06 0.06 -0.15 -0.04 1.68 1.49 1smsB1 LYS 13 HE2 -0.05 0.00 -0.07 -0.04 2.99 2.84 1smsB1 LYS 13 HE3 -0.04 0.03 -0.11 -0.04 2.99 2.83 1smsB1 GLU 14 H 0.09 0.22 0.22 -0.55 8.60 8.58 1smsB1 GLU 14 HA 0.06 0.24 0.99 -0.75 4.29 4.83 1smsB1 GLU 14 HB2 0.09 0.06 0.20 -0.04 2.09 2.39 1smsB1 GLU 14 HB3 0.06 0.05 0.08 -0.04 1.99 2.14 1smsB1 GLU 14 HG2 0.18 -0.05 0.19 -0.04 2.34 2.61 1smsB1 GLU 14 HG3 0.22 0.01 -0.05 -0.04 2.34 2.49 1smsB1 ARG 15 H 0.11 0.31 0.22 -0.55 8.46 8.55 1smsB1 ARG 15 HA 0.07 0.19 0.86 -0.75 4.34 4.71 1smsB1 ARG 15 HB2 0.06 -0.00 0.13 -0.04 1.90 2.05 1smsB1 ARG 15 HB3 0.10 0.03 0.10 -0.04 1.80 1.99 1smsB1 ARG 15 HG2 0.08 0.00 -0.17 -0.04 1.67 1.54 1smsB1 ARG 15 HG3 0.06 -0.03 -0.10 -0.04 1.67 1.57 1smsB1 ARG 15 HD2 0.03 0.01 -0.04 -0.04 3.22 3.17 1smsB1 ARG 15 HD3 0.01 0.05 -0.05 -0.04 3.22 3.19 1smsB1 HIS 16 H 0.13 0.00 -0.34 -0.55 8.41 7.67 1smsB1 HIS 16 HA 0.02 0.21 0.68 -0.75 4.63 4.78 1smsB1 HIS 16 HB2 0.01 0.12 -0.02 -0.04 3.26 3.34 1smsB1 HIS 16 HB3 0.01 -0.04 -0.06 -0.04 3.20 3.08 1smsB1 HIS 16 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 1smsB1 HIS 16 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69 1smsB1 ASP 17 H -0.01 0.13 -0.18 -0.55 8.40 7.79 1smsB1 ASP 17 HA -0.35 0.09 0.29 -0.75 4.63 3.91 1smsB1 ASP 17 HB2 -0.02 0.06 -0.02 -0.04 2.71 2.69 1smsB1 ASP 17 HB3 -0.05 0.04 0.05 -0.04 2.70 2.69 1smsB1 MET 18 H -0.02 -0.07 -0.94 -0.55 8.47 6.89 1smsB1 MET 18 HA -0.00 0.14 0.44 -0.75 4.52 4.34 1smsB1 MET 18 HB2 0.04 -0.07 0.00 -0.04 2.15 2.08 1smsB1 MET 18 HB3 0.05 -0.01 -0.10 -0.04 2.03 1.92 1smsB1 MET 18 HG2 0.03 -0.02 -0.06 -0.04 2.63 2.54 1smsB1 MET 18 HG3 0.05 0.26 0.07 -0.04 2.56 2.89 1smsB1 MET 18 HE3 0.08 -0.04 -0.02 -0.04 2.10 2.08 1smsB1 LYS 19 H 0.00 0.27 -0.19 -0.55 8.42 7.95 1smsB1 LYS 19 HA 0.02 0.04 0.44 -0.75 4.32 4.06 1smsB1 LYS 19 HB2 0.02 0.04 0.12 -0.04 1.87 2.00 1smsB1 LYS 19 HB3 0.02 0.03 0.10 -0.04 1.79 1.90 1smsB1 LYS 19 HG2 0.04 0.03 0.08 -0.04 1.46 1.58 1smsB1 LYS 19 HG3 0.04 0.07 0.17 -0.04 1.46 1.70 1smsB1 LYS 19 HD2 0.11 -0.04 0.14 -0.04 1.69 1.86 1smsB1 LYS 19 HD3 0.05 -0.01 0.06 -0.04 1.68 1.74 1smsB1 LYS 19 HE2 0.07 0.38 0.14 -0.04 2.99 3.54 1smsB1 LYS 19 HE3 0.07 -0.08 0.02 -0.04 2.99 2.97 1smsB1 GLU 20 H -0.11 0.50 -0.21 -0.55 8.60 8.23 1smsB1 GLU 20 HA -0.04 0.01 0.29 -0.75 4.29 3.79 1smsB1 GLU 20 HB2 -0.34 0.15 0.04 -0.04 2.09 1.90 1smsB1 GLU 20 HB3 -0.15 0.05 -0.09 -0.04 1.99 1.77 1smsB1 GLU 20 HG2 -0.12 -0.03 -0.01 -0.04 2.34 2.14 1smsB1 GLU 20 HG3 -0.04 -0.00 0.06 -0.04 2.34 2.31 1smsB1 ALA 21 H -0.04 0.28 -0.85 -0.55 8.40 7.24 1smsB1 ALA 21 HA -0.02 0.10 0.83 -0.75 4.34 4.49 1smsB1 ALA 21 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1smsB1 GLU 22 H -0.01 0.50 0.07 -0.55 8.60 8.62 1smsB1 GLU 22 HA 0.01 -0.07 0.38 -0.75 4.29 3.86 1smsB1 GLU 22 HB2 -0.00 0.16 0.24 -0.04 2.09 2.45 1smsB1 GLU 22 HB3 -0.01 -0.03 0.10 -0.04 1.99 2.01 1smsB1 GLU 22 HG2 0.04 0.02 0.06 -0.04 2.34 2.42 1smsB1 GLU 22 HG3 0.03 -0.07 0.13 -0.04 2.34 2.39 1smsB1 LYS 23 H -0.01 0.24 -0.37 -0.55 8.42 7.72 1smsB1 LYS 23 HA -0.02 0.05 0.32 -0.75 4.32 3.91 1smsB1 LYS 23 HB2 -0.01 0.03 0.01 -0.04 1.87 1.85 1smsB1 LYS 23 HB3 -0.01 -0.02 0.02 -0.04 1.79 1.74 1smsB1 LYS 23 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 1smsB1 LYS 23 HG3 -0.01 0.05 0.00 -0.04 1.46 1.46 1smsB1 LYS 23 HD2 -0.01 0.06 0.03 -0.04 1.69 1.73 1smsB1 LYS 23 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.61 1smsB1 LYS 23 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1smsB1 LYS 23 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1smsB1 ASP 24 H -0.01 0.32 -0.33 -0.55 8.40 7.83 1smsB1 ASP 24 HA -0.01 0.09 0.53 -0.75 4.63 4.49 1smsB1 ASP 24 HB2 -0.01 0.10 0.15 -0.04 2.71 2.92 1smsB1 ASP 24 HB3 -0.00 -0.08 0.21 -0.04 2.70 2.79 1smsB1 GLU 25 H -0.01 0.87 -0.55 -0.55 8.60 8.36 1smsB1 GLU 25 HA 0.01 0.01 0.74 -0.75 4.29 4.29 1smsB1 GLU 25 HB2 -0.00 0.09 0.22 -0.04 2.09 2.35 1smsB1 GLU 25 HB3 -0.04 -0.06 0.22 -0.04 1.99 2.07 1smsB1 GLU 25 HG2 0.03 -0.03 0.07 -0.04 2.34 2.37 1smsB1 GLU 25 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 1smsB1 ILE 26 H 0.02 0.27 0.16 -0.55 8.25 8.14 1smsB1 ILE 26 HA 0.01 0.16 0.36 -0.75 4.18 3.95 1smsB1 ILE 26 HB 0.05 0.01 0.08 -0.04 1.89 2.00 1smsB1 ILE 26 HG12 0.06 0.04 0.05 -0.04 1.49 1.60 1smsB1 ILE 26 HG13 0.06 -0.11 0.13 -0.04 1.21 1.25 1smsB1 ILE 26 HG23 0.02 0.04 0.08 -0.04 0.93 1.03 1smsB1 ILE 26 HD13 0.17 0.02 -0.30 -0.04 0.88 0.72 1smsB1 LEU 27 H 0.03 0.10 -0.24 -0.55 8.37 7.71 1smsB1 LEU 27 HA -0.01 0.04 0.39 -0.75 4.35 4.01 1smsB1 LEU 27 HB2 0.08 0.02 0.04 -0.04 1.64 1.73 1smsB1 LEU 27 HB3 -0.00 0.03 -0.05 -0.04 1.64 1.58 1smsB1 LEU 27 HG 0.00 -0.01 0.03 -0.04 1.64 1.62 1smsB1 LEU 27 HD13 -0.08 -0.01 0.06 -0.04 0.93 0.86 1smsB1 LEU 27 HD23 0.15 0.01 -0.03 -0.04 0.89 0.98 1smsB1 LEU 28 H -0.07 0.40 -0.46 -0.55 8.37 7.69 1smsB1 LEU 28 HA -0.15 0.21 0.86 -0.75 4.35 4.51 1smsB1 LEU 28 HB2 -0.12 0.14 0.08 -0.04 1.64 1.70 1smsB1 LEU 28 HB3 -0.21 0.03 0.20 -0.04 1.64 1.62 1smsB1 LEU 28 HG -0.19 -0.10 -0.02 -0.04 1.64 1.29 1smsB1 LEU 28 HD13 -0.24 -0.01 0.05 -0.04 0.93 0.69 1smsB1 LEU 28 HD23 -0.87 0.01 -0.27 -0.04 0.89 -0.29 1smsB1 MET 29 H -0.03 0.31 -0.42 -0.55 8.47 7.78 1smsB1 MET 29 HA -0.03 0.11 0.44 -0.75 4.52 4.28 1smsB1 MET 29 HB2 -0.00 -0.23 0.31 -0.04 2.15 2.18 1smsB1 MET 29 HB3 0.00 -0.04 0.25 -0.04 2.03 2.20 1smsB1 MET 29 HG2 0.00 -0.10 0.04 -0.04 2.63 2.53 1smsB1 MET 29 HG3 -0.01 0.02 -0.00 -0.04 2.56 2.53 1smsB1 MET 29 HE3 -0.02 -0.02 0.03 -0.04 2.10 2.05 1smsB1 GLU 30 H -0.04 0.70 0.06 -0.55 8.60 8.77 1smsB1 GLU 30 HA -0.04 -0.00 0.27 -0.75 4.29 3.77 1smsB1 GLU 30 HB2 -0.03 0.00 0.04 -0.04 2.09 2.06 1smsB1 GLU 30 HB3 -0.04 0.06 0.13 -0.04 1.99 2.10 1smsB1 GLU 30 HG2 -0.03 0.07 0.20 -0.04 2.34 2.53 1smsB1 GLU 30 HG3 -0.02 -0.07 0.12 -0.04 2.34 2.33 1smsB1 ASN 31 H -0.02 0.14 0.14 -0.55 8.53 8.24 1smsB1 ASN 31 HA -0.01 0.17 0.87 -0.75 4.76 5.04 1smsB1 ASN 31 HB2 -0.00 0.25 0.08 -0.04 2.88 3.17 1smsB1 ASN 31 HB3 -0.00 -0.10 0.12 -0.04 2.79 2.77 1smsB1 ASN 31 HD21 0.00 -0.06 0.07 -0.04 7.03 7.00 1smsB1 ASN 31 HD22 -0.00 0.16 0.06 -0.04 7.74 7.91 1smsB1 SER 32 H -0.00 0.07 0.15 -0.55 8.46 8.13 1smsB1 SER 32 HA -0.00 0.13 0.42 -0.75 4.49 4.28 1smsB1 SER 32 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 1smsB1 SER 32 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 1smsB1 ARG 33 H 0.00 0.02 0.01 -0.55 8.46 7.94 1smsB1 ARG 33 HA 0.01 -0.08 0.38 -0.75 4.34 3.89 1smsB1 ARG 33 HB2 -0.01 0.00 0.11 -0.04 1.90 1.96 1smsB1 ARG 33 HB3 0.00 -0.04 0.15 -0.04 1.80 1.87 1smsB1 ARG 33 HG2 0.02 -0.03 0.09 -0.04 1.67 1.70 1smsB1 ARG 33 HG3 0.01 -0.11 0.12 -0.04 1.67 1.64 1smsB1 ARG 33 HD2 -0.01 -0.04 -0.16 -0.04 3.22 2.96 1smsB1 ARG 33 HD3 -0.02 0.19 0.20 -0.04 3.22 3.54 1smsB1 ARG 34 H -0.02 -0.02 0.33 -0.55 8.46 8.20 1smsB1 ARG 34 HA -0.20 0.22 0.67 -0.75 4.34 4.27 1smsB1 ARG 34 HB2 -0.14 0.12 0.14 -0.04 1.90 1.99 1smsB1 ARG 34 HB3 -0.08 -0.12 0.19 -0.04 1.80 1.74 1smsB1 ARG 34 HG2 -0.31 -0.06 -0.02 -0.04 1.67 1.24 1smsB1 ARG 34 HG3 -1.77 -0.05 -0.30 -0.04 1.67 -0.49 1smsB1 ARG 34 HD2 -0.39 0.06 0.08 -0.04 3.22 2.93 1smsB1 ARG 34 HD3 -0.20 0.04 0.03 -0.04 3.22 3.05 1smsB1 PHE 35 H 0.08 0.06 0.16 -0.55 8.34 8.09 1smsB1 PHE 35 HA 0.02 0.20 0.73 -0.75 4.62 4.82 1smsB1 PHE 35 HB2 0.01 -0.04 -0.02 -0.04 3.15 3.06 1smsB1 PHE 35 HB3 0.02 0.02 -0.04 -0.04 3.06 3.02 1smsB1 PHE 35 HD2 0.02 -0.03 -0.04 -0.04 7.28 7.20 1smsB1 PHE 35 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 1smsB1 PHE 35 HZ 0.02 0.00 -0.05 -0.04 7.32 7.25 1smsB1 VAL 36 H 0.13 0.18 -0.04 -0.55 8.24 7.96 1smsB1 VAL 36 HA -0.05 -0.01 0.33 -0.75 4.13 3.64 1smsB1 VAL 36 HB -0.06 0.01 0.08 -0.04 2.12 2.11 1smsB1 VAL 36 HG13 -0.65 0.00 -0.17 -0.04 0.97 0.11 1smsB1 VAL 36 HG23 0.00 -0.03 -0.17 -0.04 0.95 0.71 1smsB1 MET 37 H -0.01 0.14 0.32 -0.55 8.47 8.37 1smsB1 MET 37 HA 0.05 0.01 0.43 -0.75 4.52 4.25 1smsB1 MET 37 HB2 0.02 0.01 0.15 -0.04 2.15 2.29 1smsB1 MET 37 HB3 -0.02 0.02 0.02 -0.04 2.03 2.00 1smsB1 MET 37 HG2 0.01 -0.00 -0.02 -0.04 2.63 2.58 1smsB1 MET 37 HG3 0.02 -0.01 -0.09 -0.04 2.56 2.43 1smsB1 MET 37 HE3 0.03 -0.01 0.01 -0.04 2.10 2.09 1smsB1 PHE 38 H 0.15 0.05 0.09 -0.55 8.34 8.08 1smsB1 PHE 38 HA -0.20 0.13 0.21 -0.75 4.62 4.00 1smsB1 PHE 38 HB2 -0.07 -0.02 0.16 -0.04 3.15 3.19 1smsB1 PHE 38 HB3 -0.08 0.05 0.22 -0.04 3.06 3.21 1smsB1 PHE 38 HD2 -0.11 0.04 -0.03 -0.04 7.28 7.14 1smsB1 PHE 38 HE2 -0.06 0.00 -0.03 -0.04 7.38 7.25 1smsB1 PHE 38 HZ 0.09 0.01 -0.03 -0.04 7.32 7.35 1smsB1 PRO 39 HA -0.00 0.01 0.29 -0.51 4.44 4.23 1smsB1 PRO 39 HB2 -0.02 0.02 -0.03 -0.04 2.28 2.22 1smsB1 PRO 39 HB3 -0.00 0.04 0.09 -0.04 2.02 2.10 1smsB1 PRO 39 HG2 0.03 0.03 0.02 -0.04 2.03 2.07 1smsB1 PRO 39 HG3 0.06 0.05 0.09 -0.04 2.03 2.18 1smsB1 PRO 39 HD2 0.09 0.04 -0.02 -0.04 3.68 3.75 1smsB1 PRO 39 HD3 0.19 0.10 0.17 -0.04 3.65 4.07 1smsB1 ILE 40 H -0.34 -0.07 -0.22 -0.55 8.25 7.07 1smsB1 ILE 40 HA -0.30 0.10 0.47 -0.75 4.18 3.70 1smsB1 ILE 40 HB -0.39 -0.03 -0.03 -0.04 1.89 1.40 1smsB1 ILE 40 HG12 -1.00 0.10 0.02 -0.04 1.49 0.57 1smsB1 ILE 40 HG13 -1.02 -0.09 -0.10 -0.04 1.21 -0.05 1smsB1 ILE 40 HG23 -0.31 -0.05 -0.20 -0.04 0.93 0.34 1smsB1 ILE 40 HD13 -1.91 -0.01 -0.04 -0.04 0.88 -1.13 1smsB1 LYS 41 H -0.16 0.05 0.20 -0.55 8.42 7.95 1smsB1 LYS 41 HA -0.29 0.22 0.80 -0.75 4.32 4.29 1smsB1 LYS 41 HB2 -0.19 0.08 0.08 -0.04 1.87 1.81 1smsB1 LYS 41 HB3 -0.22 -0.05 0.16 -0.04 1.79 1.64 1smsB1 LYS 41 HG2 -0.94 -0.05 -0.28 -0.04 1.46 0.15 1smsB1 LYS 41 HG3 -0.34 0.00 0.01 -0.04 1.46 1.10 1smsB1 LYS 41 HD2 -0.18 0.02 0.01 -0.04 1.69 1.51 1smsB1 LYS 41 HD3 -0.23 0.00 0.01 -0.04 1.68 1.42 1smsB1 LYS 41 HE2 -0.14 0.02 0.00 -0.04 2.99 2.83 1smsB1 LYS 41 HE3 -0.44 -0.01 -0.03 -0.04 2.99 2.47 1smsB1 TYR 42 H 0.04 0.05 0.07 -0.55 8.29 7.90 1smsB1 TYR 42 HA -0.02 0.15 0.64 -0.75 4.56 4.57 1smsB1 TYR 42 HB2 0.01 -0.04 0.16 -0.04 3.06 3.15 1smsB1 TYR 42 HB3 0.07 -0.06 0.04 -0.04 2.98 2.98 1smsB1 TYR 42 HD2 0.05 -0.04 0.06 -0.04 7.15 7.18 1smsB1 TYR 42 HE2 0.04 0.05 0.00 -0.04 6.85 6.90 1smsB1 HIS 43 H 0.00 0.33 0.14 -0.55 8.41 8.34 1smsB1 HIS 43 HA 0.17 0.12 0.35 -0.75 4.63 4.51 1smsB1 HIS 43 HB2 0.05 -0.01 0.15 -0.04 3.26 3.41 1smsB1 HIS 43 HB3 0.09 0.02 -0.02 -0.04 3.20 3.25 1smsB1 HIS 43 HD2 -0.01 0.02 0.07 -0.04 6.97 6.99 1smsB1 HIS 43 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.67 1smsB1 GLU 44 H 0.19 0.16 0.01 -0.55 8.60 8.41 1smsB1 GLU 44 HA 0.11 0.10 0.38 -0.75 4.29 4.13 1smsB1 GLU 44 HB2 0.15 -0.02 0.14 -0.04 2.09 2.33 1smsB1 GLU 44 HB3 0.05 0.09 -0.03 -0.04 1.99 2.06 1smsB1 GLU 44 HG2 0.04 0.08 0.01 -0.04 2.34 2.43 1smsB1 GLU 44 HG3 0.06 -0.02 0.03 -0.04 2.34 2.38 1smsB1 ILE 45 H 0.15 0.12 -0.17 -0.55 8.25 7.80 1smsB1 ILE 45 HA -0.18 0.08 0.23 -0.75 4.18 3.56 1smsB1 ILE 45 HB 0.18 -0.00 -0.07 -0.04 1.89 1.95 1smsB1 ILE 45 HG12 -0.38 0.09 -0.02 -0.04 1.49 1.14 1smsB1 ILE 45 HG13 0.05 -0.06 0.02 -0.04 1.21 1.18 1smsB1 ILE 45 HG23 0.22 0.01 -0.23 -0.04 0.93 0.90 1smsB1 ILE 45 HD13 -0.26 0.01 -0.01 -0.04 0.88 0.57 1smsB1 TRP 46 H 0.35 0.26 -0.68 -0.55 7.97 7.36 1smsB1 TRP 46 HA 0.16 0.04 0.52 -0.75 4.62 4.59 1smsB1 TRP 46 HB2 0.03 -0.01 0.07 -0.04 3.23 3.28 1smsB1 TRP 46 HB3 0.08 0.14 0.11 -0.04 3.23 3.52 1smsB1 TRP 46 HD1 0.10 0.03 -0.10 -0.04 7.22 7.22 1smsB1 TRP 46 HE1 0.18 0.01 -0.04 -0.04 10.20 10.32 1smsB1 TRP 46 HE3 -0.03 -0.03 0.04 -0.04 7.59 7.53 1smsB1 TRP 46 HZ2 0.26 0.02 -0.03 -0.04 7.44 7.66 1smsB1 TRP 46 HZ3 -0.39 0.02 0.01 -0.04 7.13 6.72 1smsB1 TRP 46 HH2 -0.18 0.03 -0.03 -0.04 7.19 6.97 1smsB1 ALA 47 H 0.22 0.68 0.16 -0.55 8.40 8.92 1smsB1 ALA 47 HA 0.04 -0.03 0.37 -0.75 4.34 3.97 1smsB1 ALA 47 HB3 0.08 0.00 0.11 -0.04 1.41 1.56 1smsB1 ALA 48 H 0.05 0.58 -0.25 -0.55 8.40 8.23 1smsB1 ALA 48 HA 0.04 -0.01 0.37 -0.75 4.34 4.00 1smsB1 ALA 48 HB3 0.04 0.03 0.00 -0.04 1.41 1.45 1smsB1 TYR 49 H 0.11 0.36 -0.17 -0.55 8.29 8.04 1smsB1 TYR 49 HA 0.19 -0.02 0.43 -0.75 4.56 4.40 1smsB1 TYR 49 HB2 -0.09 0.05 0.16 -0.04 3.06 3.13 1smsB1 TYR 49 HB3 -0.94 0.07 0.25 -0.04 2.98 2.32 1smsB1 TYR 49 HD2 -0.77 -0.05 -0.14 -0.04 7.15 6.14 1smsB1 TYR 49 HE2 -0.03 0.05 -0.06 -0.04 6.85 6.77 1smsB1 LYS 50 H -0.51 0.54 0.01 -0.55 8.42 7.90 1smsB1 LYS 50 HA -0.52 -0.01 0.33 -0.75 4.32 3.36 1smsB1 LYS 50 HB2 -0.29 0.14 0.12 -0.04 1.87 1.80 1smsB1 LYS 50 HB3 -0.15 -0.02 -0.03 -0.04 1.79 1.55 1smsB1 LYS 50 HG2 -0.49 -0.03 0.03 -0.04 1.46 0.93 1smsB1 LYS 50 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.36 1smsB1 LYS 50 HD2 -0.04 0.01 0.01 -0.04 1.69 1.62 1smsB1 LYS 50 HD3 -0.12 -0.01 0.02 -0.04 1.68 1.53 1smsB1 LYS 50 HE2 0.34 -0.01 -0.02 -0.04 2.99 3.26 1smsB1 LYS 50 HE3 0.21 -0.01 -0.02 -0.04 2.99 3.13 1smsB1 LYS 51 H -0.15 0.44 -0.45 -0.55 8.42 7.70 1smsB1 LYS 51 HA -0.08 -0.01 0.37 -0.75 4.32 3.85 1smsB1 LYS 51 HB2 -0.02 0.07 0.09 -0.04 1.87 1.97 1smsB1 LYS 51 HB3 0.01 0.12 0.24 -0.04 1.79 2.12 1smsB1 LYS 51 HG2 0.00 -0.00 -0.26 -0.04 1.46 1.16 1smsB1 LYS 51 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.35 1smsB1 LYS 51 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.60 1smsB1 LYS 51 HD3 0.05 -0.00 -0.01 -0.04 1.68 1.67 1smsB1 LYS 51 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.93 1smsB1 LYS 51 HE3 0.02 0.00 -0.06 -0.04 2.99 2.92 1smsB1 VAL 52 H -0.05 0.55 0.11 -0.55 8.24 8.30 1smsB1 VAL 52 HA -0.03 -0.01 0.40 -0.75 4.13 3.73 1smsB1 VAL 52 HB 0.03 -0.06 0.02 -0.04 2.12 2.07 1smsB1 VAL 52 HG13 0.30 0.02 0.04 -0.04 0.97 1.29 1smsB1 VAL 52 HG23 -0.56 0.07 0.03 -0.04 0.95 0.45 1smsB1 GLU 53 H -0.64 0.61 -0.38 -0.55 8.60 7.65 1smsB1 GLU 53 HA -1.34 -0.05 0.34 -0.75 4.29 2.49 1smsB1 GLU 53 HB2 -1.34 0.01 -0.02 -0.04 2.09 0.69 1smsB1 GLU 53 HB3 -0.58 0.17 0.11 -0.04 1.99 1.65 1smsB1 GLU 53 HG2 -0.23 0.02 -0.19 -0.04 2.34 1.90 1smsB1 GLU 53 HG3 -0.35 -0.05 0.02 -0.04 2.34 1.92 1smsB1 ALA 54 H -0.21 0.54 -0.27 -0.55 8.40 7.91 1smsB1 ALA 54 HA -0.03 -0.03 0.45 -0.75 4.34 3.98 1smsB1 ALA 54 HB3 -0.04 0.02 0.14 -0.04 1.41 1.49 1smsB1 SER 55 H 0.01 0.29 -0.27 -0.55 8.46 7.95 1smsB1 SER 55 HA 0.11 0.10 0.57 -0.75 4.49 4.52 1smsB1 SER 55 HB2 0.12 -0.08 0.13 -0.04 3.95 4.08 1smsB1 SER 55 HB3 0.05 -0.05 0.05 -0.04 3.93 3.93 1smsB1 PHE 56 H 0.35 0.33 -0.50 -0.55 8.34 7.97 1smsB1 PHE 56 HA 0.39 -0.06 0.34 -0.75 4.62 4.53 1smsB1 PHE 56 HB2 0.40 0.11 0.13 -0.04 3.15 3.74 1smsB1 PHE 56 HB3 0.17 0.01 0.03 -0.04 3.06 3.24 1smsB1 PHE 56 HD2 0.01 0.00 -0.10 -0.04 7.28 7.15 1smsB1 PHE 56 HE2 -0.11 -0.04 -0.07 -0.04 7.38 7.11 1smsB1 PHE 56 HZ -0.07 -0.06 -0.06 -0.04 7.32 7.10 1smsB1 TRP 57 H -0.94 0.19 0.22 -0.55 7.97 6.89 1smsB1 TRP 57 HA -0.33 0.06 0.43 -0.75 4.62 4.03 1smsB1 TRP 57 HB2 -0.14 -0.09 0.13 -0.04 3.23 3.09 1smsB1 TRP 57 HB3 -0.10 0.25 0.00 -0.04 3.23 3.34 1smsB1 TRP 57 HD1 -0.02 0.44 -0.08 -0.04 7.22 7.51 1smsB1 TRP 57 HE1 0.00 -0.05 -0.10 -0.04 10.20 10.01 1smsB1 TRP 57 HE3 -0.10 0.21 -0.12 -0.04 7.59 7.54 1smsB1 TRP 57 HZ2 -0.37 -0.08 -0.03 -0.04 7.44 6.92 1smsB1 TRP 57 HZ3 -0.09 -0.01 -0.11 -0.04 7.13 6.87 1smsB1 TRP 57 HH2 -0.22 -0.03 -0.01 -0.04 7.19 6.89 1smsB1 THR 58 H 0.12 0.15 0.15 -0.55 8.28 8.15 1smsB1 THR 58 HA -0.33 0.32 1.06 -0.75 4.39 4.68 1smsB1 THR 58 HB -0.03 -0.16 0.17 -0.04 4.32 4.26 1smsB1 THR 58 HG23 -0.04 0.04 -0.11 -0.04 1.22 1.07 1smsB1 ALA 59 H -0.09 0.20 0.19 -0.55 8.40 8.15 1smsB1 ALA 59 HA 0.05 0.14 0.45 -0.75 4.34 4.22 1smsB1 ALA 59 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 1smsB1 GLU 60 H 0.02 0.06 -0.08 -0.55 8.60 8.05 1smsB1 GLU 60 HA 0.03 0.13 0.33 -0.75 4.29 4.03 1smsB1 GLU 60 HB2 0.03 -0.06 0.04 -0.04 2.09 2.05 1smsB1 GLU 60 HB3 0.04 0.06 -0.08 -0.04 1.99 1.96 1smsB1 GLU 60 HG2 0.02 0.02 0.01 -0.04 2.34 2.36 1smsB1 GLU 60 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 1smsB1 GLU 61 H 0.12 0.21 -0.82 -0.55 8.60 7.56 1smsB1 GLU 61 HA 0.05 0.06 0.37 -0.75 4.29 4.01 1smsB1 GLU 61 HB2 0.30 0.27 0.07 -0.04 2.09 2.69 1smsB1 GLU 61 HB3 0.03 -0.01 0.14 -0.04 1.99 2.11 1smsB1 GLU 61 HG2 0.08 0.03 0.00 -0.04 2.34 2.41 1smsB1 GLU 61 HG3 0.13 -0.20 0.04 -0.04 2.34 2.27 1smsB1 ILE 62 H 0.08 0.54 -0.74 -0.55 8.25 7.59 1smsB1 ILE 62 HA 0.03 0.07 0.96 -0.75 4.18 4.49 1smsB1 ILE 62 HB 0.10 0.15 0.17 -0.04 1.89 2.27 1smsB1 ILE 62 HG12 0.03 0.01 -0.02 -0.04 1.49 1.47 1smsB1 ILE 62 HG13 0.17 -0.00 -0.40 -0.04 1.21 0.94 1smsB1 ILE 62 HG23 0.05 -0.04 -0.16 -0.04 0.93 0.74 1smsB1 ILE 62 HD13 0.21 -0.02 -0.01 -0.04 0.88 1.02 1smsB1 GLU 63 H 0.02 0.19 0.03 -0.55 8.60 8.29 1smsB1 GLU 63 HA 0.02 0.11 0.60 -0.75 4.29 4.27 1smsB1 GLU 63 HB2 0.02 0.01 0.02 -0.04 2.09 2.10 1smsB1 GLU 63 HB3 0.01 0.08 0.05 -0.04 1.99 2.09 1smsB1 GLU 63 HG2 0.02 -0.05 0.18 -0.04 2.34 2.44 1smsB1 GLU 63 HG3 0.01 0.04 0.06 -0.04 2.34 2.40 1smsB1 LEU 64 H 0.01 0.29 0.14 -0.55 8.37 8.26 1smsB1 LEU 64 HA 0.05 0.07 1.00 -0.75 4.35 4.72 1smsB1 LEU 64 HB2 -0.03 0.09 0.15 -0.04 1.64 1.81 1smsB1 LEU 64 HB3 -0.05 -0.02 0.01 -0.04 1.64 1.53 1smsB1 LEU 64 HG 0.01 0.06 -0.30 -0.04 1.64 1.37 1smsB1 LEU 64 HD13 -0.16 0.02 -0.22 -0.04 0.93 0.52 1smsB1 LEU 64 HD23 0.12 0.01 -0.14 -0.04 0.89 0.84 1smsB1 ALA 65 H 0.06 0.40 0.16 -0.55 8.40 8.47 1smsB1 ALA 65 HA 0.05 0.03 0.47 -0.75 4.34 4.14 1smsB1 ALA 65 HB3 0.03 0.11 0.04 -0.04 1.41 1.54 1smsB1 LYS 66 H 0.05 0.24 0.23 -0.55 8.42 8.38 1smsB1 LYS 66 HA 0.03 0.06 0.42 -0.75 4.32 4.08 1smsB1 LYS 66 HB2 0.03 0.34 0.15 -0.04 1.87 2.35 1smsB1 LYS 66 HB3 0.02 0.03 0.25 -0.04 1.79 2.04 1smsB1 LYS 66 HG2 0.02 -0.06 -0.23 -0.04 1.46 1.15 1smsB1 LYS 66 HG3 0.02 0.07 -0.03 -0.04 1.46 1.47 1smsB1 LYS 66 HD2 0.02 0.02 0.09 -0.04 1.69 1.78 1smsB1 LYS 66 HD3 0.02 -0.07 0.09 -0.04 1.68 1.68 1smsB1 LYS 66 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1smsB1 LYS 66 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1smsB1 ASP 67 H 0.08 -0.36 -0.69 -0.55 8.40 6.88 1smsB1 ASP 67 HA 0.07 0.18 0.75 -0.75 4.63 4.89 1smsB1 ASP 67 HB2 0.08 0.25 -0.01 -0.04 2.71 2.98 1smsB1 ASP 67 HB3 0.14 -0.01 -0.03 -0.04 2.70 2.75 1smsB1 THR 68 H 0.11 -0.33 0.09 -0.55 8.28 7.61 1smsB1 THR 68 HA 0.29 0.24 0.53 -0.75 4.39 4.69 1smsB1 THR 68 HB 0.10 -0.09 0.10 -0.04 4.32 4.39 1smsB1 THR 68 HG23 0.16 0.05 0.06 -0.04 1.22 1.45 1smsB1 GLU 69 H 0.08 -0.13 -0.15 -0.55 8.60 7.85 1smsB1 GLU 69 HA 0.06 0.14 0.32 -0.75 4.29 4.06 1smsB1 GLU 69 HB2 0.03 -0.09 0.06 -0.04 2.09 2.05 1smsB1 GLU 69 HB3 0.02 0.13 -0.00 -0.04 1.99 2.10 1smsB1 GLU 69 HG2 0.04 0.06 0.06 -0.04 2.34 2.47 1smsB1 GLU 69 HG3 0.05 -0.30 0.09 -0.04 2.34 2.13 1smsB1 ASP 70 H 0.03 0.11 -0.13 -0.55 8.40 7.87 1smsB1 ASP 70 HA -0.01 0.12 0.26 -0.75 4.63 4.24 1smsB1 ASP 70 HB2 0.02 -0.05 -0.01 -0.04 2.71 2.63 1smsB1 ASP 70 HB3 -0.02 0.09 0.08 -0.04 2.70 2.82 1smsB1 PHE 71 H 0.14 -0.03 -1.35 -0.55 8.34 6.54 1smsB1 PHE 71 HA -0.14 0.02 0.44 -0.75 4.62 4.18 1smsB1 PHE 71 HB2 -0.32 -0.04 0.06 -0.04 3.15 2.81 1smsB1 PHE 71 HB3 -0.09 0.31 0.24 -0.04 3.06 3.48 1smsB1 PHE 71 HD2 -0.25 -0.05 0.03 -0.04 7.28 6.97 1smsB1 PHE 71 HE2 -0.19 0.01 0.04 -0.04 7.38 7.20 1smsB1 PHE 71 HZ -0.84 -0.00 0.03 -0.04 7.32 6.47 1smsB1 GLN 72 H 0.16 0.39 0.21 -0.55 8.47 8.68 1smsB1 GLN 72 HA -0.31 0.03 0.38 -0.75 4.36 3.70 1smsB1 GLN 72 HB2 0.02 -0.00 0.07 -0.04 2.15 2.20 1smsB1 GLN 72 HB3 -0.02 -0.03 0.18 -0.04 2.02 2.11 1smsB1 GLN 72 HG2 0.27 0.17 0.21 -0.04 2.40 3.00 1smsB1 GLN 72 HG3 0.11 -0.07 0.07 -0.04 2.39 2.46 1smsB1 GLN 72 HE21 0.29 0.07 -0.00 -0.04 6.97 7.28 1smsB1 GLN 72 HE22 0.28 -0.02 0.07 -0.04 7.69 7.98 1smsB1 LYS 73 H -0.10 0.19 -1.35 -0.55 8.42 6.60 1smsB1 LYS 73 HA -0.08 0.13 0.82 -0.75 4.32 4.44 1smsB1 LYS 73 HB2 -0.04 -0.00 -0.07 -0.04 1.87 1.72 1smsB1 LYS 73 HB3 -0.05 -0.04 0.12 -0.04 1.79 1.77 1smsB1 LYS 73 HG2 -0.03 -0.00 -0.08 -0.04 1.46 1.31 1smsB1 LYS 73 HG3 -0.03 -0.02 -0.42 -0.04 1.46 0.95 1smsB1 LYS 73 HD2 -0.01 -0.04 -0.11 -0.04 1.69 1.49 1smsB1 LYS 73 HD3 -0.00 -0.08 -0.35 -0.04 1.68 1.21 1smsB1 LYS 73 HE2 -0.03 0.05 -0.05 -0.04 2.99 2.92 1smsB1 LYS 73 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1smsB1 LEU 74 H -0.18 0.27 -0.16 -0.55 8.37 7.75 1smsB1 LEU 74 HA -0.10 0.09 0.75 -0.75 4.35 4.33 1smsB1 LEU 74 HB2 -0.25 0.31 0.10 -0.04 1.64 1.76 1smsB1 LEU 74 HB3 -0.14 -0.29 0.16 -0.04 1.64 1.34 1smsB1 LEU 74 HG -0.10 0.32 -0.05 -0.04 1.64 1.77 1smsB1 LEU 74 HD13 -0.06 -0.06 0.00 -0.04 0.93 0.76 1smsB1 LEU 74 HD23 -0.11 -0.04 0.14 -0.04 0.89 0.84 1smsB1 THR 75 H -0.09 0.08 0.17 -0.55 8.28 7.89 1smsB1 THR 75 HA -0.06 0.15 0.40 -0.75 4.39 4.13 1smsB1 THR 75 HB -0.03 -0.01 0.27 -0.04 4.32 4.52 1smsB1 THR 75 HG23 -0.06 0.07 0.16 -0.04 1.22 1.35 1smsB1 ASP 76 H -0.02 0.12 0.23 -0.55 8.40 8.18 1smsB1 ASP 76 HA -0.04 0.33 0.84 -0.75 4.63 4.99 1smsB1 ASP 76 HB2 0.00 -0.04 0.14 -0.04 2.71 2.77 1smsB1 ASP 76 HB3 0.01 0.03 0.12 -0.04 2.70 2.82 1smsB1 ASP 77 H 0.03 0.02 0.07 -0.55 8.40 7.97 1smsB1 ASP 77 HA 0.12 0.23 0.93 -0.75 4.63 5.15 1smsB1 ASP 77 HB2 0.09 0.09 0.08 -0.04 2.71 2.92 1smsB1 ASP 77 HB3 0.15 -0.01 -0.05 -0.04 2.70 2.75 1smsB1 GLN 78 H 0.09 0.18 0.07 -0.55 8.47 8.26 1smsB1 GLN 78 HA 0.58 0.01 0.37 -0.75 4.36 4.56 1smsB1 GLN 78 HB2 0.02 0.00 0.04 -0.04 2.15 2.18 1smsB1 GLN 78 HB3 0.15 0.08 0.06 -0.04 2.02 2.27 1smsB1 GLN 78 HG2 -0.40 0.15 0.23 -0.04 2.40 2.34 1smsB1 GLN 78 HG3 -0.07 -0.13 0.20 -0.04 2.39 2.36 1smsB1 GLN 78 HE21 -0.15 0.00 0.09 -0.04 6.97 6.86 1smsB1 GLN 78 HE22 -0.44 0.35 0.18 -0.04 7.69 7.74 1smsB1 LYS 79 H 0.05 0.00 -0.82 -0.55 8.42 7.10 1smsB1 LYS 79 HA 0.06 0.08 0.21 -0.75 4.32 3.92 1smsB1 LYS 79 HB2 -0.14 0.23 -0.14 -0.04 1.87 1.77 1smsB1 LYS 79 HB3 0.02 0.12 -0.17 -0.04 1.79 1.72 1smsB1 LYS 79 HG2 -0.05 -0.02 -0.11 -0.04 1.46 1.24 1smsB1 LYS 79 HG3 -0.85 0.02 -0.05 -0.04 1.46 0.54 1smsB1 LYS 79 HD2 -0.16 0.07 0.08 -0.04 1.69 1.64 1smsB1 LYS 79 HD3 -0.07 -0.02 0.03 -0.04 1.68 1.58 1smsB1 LYS 79 HE2 -0.14 -0.03 0.03 -0.04 2.99 2.81 1smsB1 LYS 79 HE3 -0.23 -0.00 0.00 -0.04 2.99 2.73 1smsB1 THR 80 H 0.17 0.13 -0.07 -0.55 8.28 7.97 1smsB1 THR 80 HA 0.33 0.07 0.50 -0.75 4.39 4.55 1smsB1 THR 80 HB 0.13 -0.08 0.08 -0.04 4.32 4.41 1smsB1 THR 80 HG23 0.15 0.05 0.12 -0.04 1.22 1.50 1smsB1 TYR 81 H 0.33 1.36 -0.13 -0.55 8.29 9.30 1smsB1 TYR 81 HA 0.04 -0.03 0.36 -0.75 4.56 4.18 1smsB1 TYR 81 HB2 0.18 -0.12 -0.09 -0.04 3.06 2.99 1smsB1 TYR 81 HB3 0.21 0.23 0.18 -0.04 2.98 3.55 1smsB1 TYR 81 HD2 -0.13 0.03 -0.16 -0.04 7.15 6.84 1smsB1 TYR 81 HE2 -0.29 0.05 -0.26 -0.04 6.85 6.31 1smsB1 ILE 82 H 0.40 0.77 -0.07 -0.55 8.25 8.80 1smsB1 ILE 82 HA 0.15 -0.06 0.39 -0.75 4.18 3.91 1smsB1 ILE 82 HB 0.46 0.30 0.19 -0.04 1.89 2.80 1smsB1 ILE 82 HG12 0.24 -0.08 0.02 -0.04 1.49 1.63 1smsB1 ILE 82 HG13 0.39 0.00 0.05 -0.04 1.21 1.60 1smsB1 ILE 82 HG23 0.30 -0.01 -0.17 -0.04 0.93 1.02 1smsB1 ILE 82 HD13 0.22 0.00 -0.04 -0.04 0.88 1.01 1smsB1 GLY 83 H 0.32 0.48 -0.09 -0.55 8.43 8.60 1smsB1 GLY 83 HA2 -0.68 -0.00 0.24 -0.51 4.01 3.07 1smsB1 GLY 83 HA3 -0.31 0.10 0.27 -0.51 4.01 3.57 1smsB1 ASN 84 H -0.08 0.62 -0.35 -0.55 8.53 8.17 1smsB1 ASN 84 HA -0.24 -0.03 0.42 -0.75 4.76 4.16 1smsB1 ASN 84 HB2 -0.20 0.15 0.14 -0.04 2.88 2.93 1smsB1 ASN 84 HB3 -0.17 -0.12 0.00 -0.04 2.79 2.47 1smsB1 ASN 84 HD21 0.02 -0.07 -0.08 -0.04 7.03 6.86 1smsB1 ASN 84 HD22 -0.04 -0.06 -0.07 -0.04 7.74 7.54 1smsB1 LEU 85 H -0.23 0.65 -0.01 -0.55 8.37 8.23 1smsB1 LEU 85 HA -0.25 -0.06 0.47 -0.75 4.35 3.75 1smsB1 LEU 85 HB2 -0.32 0.05 0.14 -0.04 1.64 1.47 1smsB1 LEU 85 HB3 -0.11 0.16 0.32 -0.04 1.64 1.97 1smsB1 LEU 85 HG -0.03 -0.00 -0.00 -0.04 1.64 1.57 1smsB1 LEU 85 HD13 -0.10 -0.01 -0.23 -0.04 0.93 0.54 1smsB1 LEU 85 HD23 -0.16 -0.03 0.02 -0.04 0.89 0.68 1smsB1 LEU 86 H -0.19 0.80 0.02 -0.55 8.37 8.46 1smsB1 LEU 86 HA -0.44 -0.04 0.27 -0.75 4.35 3.39 1smsB1 LEU 86 HB2 -0.28 0.14 -0.07 -0.04 1.64 1.38 1smsB1 LEU 86 HB3 -0.18 -0.05 0.08 -0.04 1.64 1.44 1smsB1 LEU 86 HG 0.03 0.05 -0.15 -0.04 1.64 1.53 1smsB1 LEU 86 HD13 0.11 0.01 -0.18 -0.04 0.93 0.83 1smsB1 LEU 86 HD23 0.07 -0.03 -0.04 -0.04 0.89 0.86 1smsB1 ALA 87 H -0.40 0.26 -1.10 -0.55 8.40 6.61 1smsB1 ALA 87 HA -0.63 0.14 0.94 -0.75 4.34 4.04 1smsB1 ALA 87 HB3 -1.38 0.03 -0.03 -0.04 1.41 -0.01 1smsB1 LEU 88 H -0.30 0.76 0.24 -0.55 8.37 8.52 1smsB1 LEU 88 HA -0.12 0.00 0.43 -0.75 4.35 3.91 1smsB1 LEU 88 HB2 -0.17 0.16 0.25 -0.04 1.64 1.83 1smsB1 LEU 88 HB3 -0.05 -0.10 0.15 -0.04 1.64 1.60 1smsB1 LEU 88 HG -0.15 0.13 0.10 -0.04 1.64 1.67 1smsB1 LEU 88 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 1smsB1 LEU 88 HD23 -0.02 -0.03 0.08 -0.04 0.89 0.88 1smsB1 SER 89 H -0.27 0.14 -0.89 -0.55 8.46 6.90 1smsB1 SER 89 HA -0.06 -0.01 0.79 -0.75 4.49 4.46 1smsB1 SER 89 HB2 -0.61 -0.02 0.04 -0.04 3.95 3.32 1smsB1 SER 89 HB3 -0.15 0.00 -0.01 -0.04 3.93 3.73 1smsB1 ILE 90 H -0.18 0.27 -0.07 -0.55 8.25 7.72 1smsB1 ILE 90 HA 0.13 0.01 0.25 -0.75 4.18 3.82 1smsB1 ILE 90 HB 0.10 -0.01 0.16 -0.04 1.89 2.09 1smsB1 ILE 90 HG12 0.21 0.02 -0.00 -0.04 1.49 1.68 1smsB1 ILE 90 HG13 0.13 -0.02 0.16 -0.04 1.21 1.44 1smsB1 ILE 90 HG23 0.07 0.01 0.12 -0.04 0.93 1.09 1smsB1 ILE 90 HD13 0.15 -0.00 0.02 -0.04 0.88 1.00 1smsB1 SER 91 H 0.04 -0.06 -0.95 -0.55 8.46 6.94 1smsB1 SER 91 HA 0.11 0.19 0.88 -0.75 4.49 4.92 1smsB1 SER 91 HB2 0.17 -0.05 0.02 -0.04 3.95 4.04 1smsB1 SER 91 HB3 0.34 0.04 -0.15 -0.04 3.93 4.12 1smsB1 SER 92 H 0.02 0.05 -0.21 -0.55 8.46 7.77 1smsB1 SER 92 HA 0.04 0.19 0.93 -0.75 4.49 4.89 1smsB1 SER 92 HB2 0.01 -0.08 0.08 -0.04 3.95 3.91 1smsB1 SER 92 HB3 -0.01 0.69 0.36 -0.04 3.93 4.94 1smsB1 ASP 93 H 0.01 0.41 0.35 -0.55 8.40 8.61 1smsB1 ASP 93 HA 0.05 0.06 0.46 -0.75 4.63 4.45 1smsB1 ASP 93 HB2 0.04 -0.07 0.23 -0.04 2.71 2.87 1smsB1 ASP 93 HB3 0.08 0.07 -0.01 -0.04 2.70 2.79 1smsB1 ASN 94 H 0.10 0.17 -0.00 -0.55 8.53 8.25 1smsB1 ASN 94 HA 0.13 0.04 0.27 -0.75 4.76 4.45 1smsB1 ASN 94 HB2 0.19 -0.10 -0.20 -0.04 2.88 2.73 1smsB1 ASN 94 HB3 0.12 0.09 -0.24 -0.04 2.79 2.72 1smsB1 ASN 94 HD21 0.15 -0.03 -0.13 -0.04 7.03 6.99 1smsB1 ASN 94 HD22 0.47 -0.07 -0.15 -0.04 7.74 7.95 1smsB1 LEU 95 H 0.09 0.15 -0.84 -0.55 8.37 7.22 1smsB1 LEU 95 HA 0.06 0.08 0.46 -0.75 4.35 4.19 1smsB1 LEU 95 HB2 0.10 0.16 -0.12 -0.04 1.64 1.74 1smsB1 LEU 95 HB3 0.18 -0.02 -0.07 -0.04 1.64 1.69 1smsB1 LEU 95 HG 0.08 0.01 -0.14 -0.04 1.64 1.55 1smsB1 LEU 95 HD13 0.09 0.07 0.02 -0.04 0.93 1.07 1smsB1 LEU 95 HD23 0.12 -0.01 -0.02 -0.04 0.89 0.93 1smsB1 VAL 96 H 0.12 0.46 0.11 -0.55 8.24 8.38 1smsB1 VAL 96 HA 0.26 -0.01 0.39 -0.75 4.13 4.01 1smsB1 VAL 96 HB 0.10 0.07 0.11 -0.04 2.12 2.35 1smsB1 VAL 96 HG13 0.11 -0.02 -0.04 -0.04 0.97 0.98 1smsB1 VAL 96 HG23 0.07 0.02 0.09 -0.04 0.95 1.09 1smsB1 ASN 97 H 0.12 0.73 -0.52 -0.55 8.53 8.31 1smsB1 ASN 97 HA 0.17 -0.03 0.27 -0.75 4.76 4.41 1smsB1 ASN 97 HB2 0.10 0.09 -0.00 -0.04 2.88 3.02 1smsB1 ASN 97 HB3 0.08 -0.04 -0.10 -0.04 2.79 2.69 1smsB1 ASN 97 HD21 0.19 0.03 -0.14 -0.04 7.03 7.07 1smsB1 ASN 97 HD22 0.17 -0.02 -0.11 -0.04 7.74 7.74 1smsB1 LYS 98 H 0.00 0.48 -0.10 -0.55 8.42 8.25 1smsB1 LYS 98 HA -0.05 -0.03 0.35 -0.75 4.32 3.84 1smsB1 LYS 98 HB2 -0.29 0.06 0.08 -0.04 1.87 1.68 1smsB1 LYS 98 HB3 -0.19 -0.05 0.02 -0.04 1.79 1.52 1smsB1 LYS 98 HG2 -0.10 -0.10 -0.02 -0.04 1.46 1.20 1smsB1 LYS 98 HG3 -0.05 0.40 0.20 -0.04 1.46 1.96 1smsB1 LYS 98 HD2 -0.14 -0.01 0.01 -0.04 1.69 1.51 1smsB1 LYS 98 HD3 -0.14 -0.05 -0.05 -0.04 1.68 1.40 1smsB1 LYS 98 HE2 -0.09 0.01 -0.35 -0.04 2.99 2.52 1smsB1 LYS 98 HE3 -0.03 0.04 -0.09 -0.04 2.99 2.88 1smsB1 TYR 99 H 0.03 0.39 -0.20 -0.55 8.29 7.95 1smsB1 TYR 99 HA -0.00 0.04 0.43 -0.75 4.56 4.27 1smsB1 TYR 99 HB2 0.02 0.08 0.14 -0.04 3.06 3.26 1smsB1 TYR 99 HB3 0.00 -0.04 -0.02 -0.04 2.98 2.89 1smsB1 TYR 99 HD2 0.01 0.03 -0.08 -0.04 7.15 7.06 1smsB1 TYR 99 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.75 1smsB1 LEU 100 H 0.14 0.66 -0.06 -0.55 8.37 8.57 1smsB1 LEU 100 HA 0.04 -0.04 0.40 -0.75 4.35 4.00 1smsB1 LEU 100 HB2 0.10 0.20 0.14 -0.04 1.64 2.03 1smsB1 LEU 100 HB3 -0.25 -0.08 -0.01 -0.04 1.64 1.26 1smsB1 LEU 100 HG 0.12 0.29 0.11 -0.04 1.64 2.11 1smsB1 LEU 100 HD13 0.19 -0.02 -0.09 -0.04 0.93 0.96 1smsB1 LEU 100 HD23 0.06 -0.04 0.01 -0.04 0.89 0.88 1smsB1 ILE 101 H 0.07 0.47 -0.21 -0.55 8.25 8.04 1smsB1 ILE 101 HA 0.03 -0.02 0.34 -0.75 4.18 3.78 1smsB1 ILE 101 HB 0.00 0.16 0.06 -0.04 1.89 2.08 1smsB1 ILE 101 HG12 0.26 -0.06 -0.02 -0.04 1.49 1.63 1smsB1 ILE 101 HG13 0.19 0.20 0.06 -0.04 1.21 1.62 1smsB1 ILE 101 HG23 0.04 -0.04 -0.05 -0.04 0.93 0.84 1smsB1 ILE 101 HD13 -0.03 -0.04 -0.16 -0.04 0.88 0.61 1smsB1 GLU 102 H -0.00 0.40 -0.42 -0.55 8.60 8.03 1smsB1 GLU 102 HA -0.04 0.06 0.50 -0.75 4.29 4.04 1smsB1 GLU 102 HB2 0.02 0.13 0.14 -0.04 2.09 2.34 1smsB1 GLU 102 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.93 1smsB1 GLU 102 HG2 -0.03 -0.04 -0.02 -0.04 2.34 2.20 1smsB1 GLU 102 HG3 -0.04 0.26 0.08 -0.04 2.34 2.60 1smsB1 ASN 103 H 0.00 0.38 -0.04 -0.55 8.53 8.33 1smsB1 ASN 103 HA -0.05 0.03 0.39 -0.75 4.76 4.37 1smsB1 ASN 103 HB2 -0.04 0.13 0.25 -0.04 2.88 3.18 1smsB1 ASN 103 HB3 -0.16 -0.03 0.00 -0.04 2.79 2.56 1smsB1 ASN 103 HD21 -0.02 -0.03 -0.04 -0.04 7.03 6.90 1smsB1 ASN 103 HD22 -0.06 -0.03 -0.03 -0.04 7.74 7.58 1smsB1 PHE 104 H 0.10 0.55 0.00 -0.55 8.34 8.43 1smsB1 PHE 104 HA -0.01 -0.01 0.30 -0.75 4.62 4.14 1smsB1 PHE 104 HB2 -0.32 0.05 0.03 -0.04 3.15 2.86 1smsB1 PHE 104 HB3 -0.09 -0.01 -0.12 -0.04 3.06 2.80 1smsB1 PHE 104 HD2 -0.20 0.10 -0.04 -0.04 7.28 7.10 1smsB1 PHE 104 HE2 -0.26 -0.04 -0.18 -0.04 7.38 6.86 1smsB1 PHE 104 HZ -0.02 0.13 -0.17 -0.04 7.32 7.22 1smsB1 SER 105 H -0.29 0.45 -0.39 -0.55 8.46 7.69 1smsB1 SER 105 HA -0.14 -0.09 0.37 -0.75 4.49 3.88 1smsB1 SER 105 HB2 -0.23 0.07 0.17 -0.04 3.95 3.92 1smsB1 SER 105 HB3 -0.08 0.07 0.20 -0.04 3.93 4.08 1smsB1 ALA 106 H -0.05 0.69 -0.14 -0.55 8.40 8.35 1smsB1 ALA 106 HA -0.02 -0.01 0.38 -0.75 4.34 3.94 1smsB1 ALA 106 HB3 -0.04 -0.01 0.13 -0.04 1.41 1.45 1smsB1 GLN 107 H -0.03 0.42 -0.13 -0.55 8.47 8.19 1smsB1 GLN 107 HA -0.05 -0.03 0.33 -0.75 4.36 3.85 1smsB1 GLN 107 HB2 0.17 0.09 0.07 -0.04 2.15 2.43 1smsB1 GLN 107 HB3 -0.00 -0.12 0.02 -0.04 2.02 1.87 1smsB1 GLN 107 HG2 -0.08 -0.04 -0.02 -0.04 2.40 2.21 1smsB1 GLN 107 HG3 -0.12 0.28 -0.11 -0.04 2.39 2.40 1smsB1 GLN 107 HE21 -1.14 -0.05 -0.13 -0.04 6.97 5.60 1smsB1 GLN 107 HE22 -0.58 -0.04 -0.44 -0.04 7.69 6.58 1smsB1 LEU 108 H 0.13 0.49 -0.30 -0.55 8.37 8.14 1smsB1 LEU 108 HA 0.06 -0.05 0.55 -0.75 4.35 4.16 1smsB1 LEU 108 HB2 0.45 0.02 0.07 -0.04 1.64 2.15 1smsB1 LEU 108 HB3 0.27 0.10 0.17 -0.04 1.64 2.14 1smsB1 LEU 108 HG 0.12 -0.10 -0.01 -0.04 1.64 1.61 1smsB1 LEU 108 HD13 0.19 0.01 0.04 -0.04 0.93 1.13 1smsB1 LEU 108 HD23 0.39 -0.04 -0.08 -0.04 0.89 1.12 1smsB1 GLN 109 H -0.05 0.39 0.37 -0.55 8.47 8.63 1smsB1 GLN 109 HA -0.04 0.22 0.52 -0.75 4.36 4.31 1smsB1 GLN 109 HB2 -0.06 0.12 -0.13 -0.04 2.15 2.04 1smsB1 GLN 109 HB3 -0.04 -0.14 -0.10 -0.04 2.02 1.70 1smsB1 GLN 109 HG2 -0.09 0.17 0.17 -0.04 2.40 2.61 1smsB1 GLN 109 HG3 -0.06 -0.12 -0.42 -0.04 2.39 1.75 1smsB1 GLN 109 HE21 -0.05 -0.00 -0.04 -0.04 6.97 6.84 1smsB1 GLN 109 HE22 -0.07 0.25 -0.04 -0.04 7.69 7.79 1smsB1 ASN 110 H -0.06 0.03 -0.15 -0.55 8.53 7.81 1smsB1 ASN 110 HA -0.08 0.27 0.84 -0.75 4.76 5.03 1smsB1 ASN 110 HB2 -0.42 0.03 0.05 -0.04 2.88 2.50 1smsB1 ASN 110 HB3 -0.31 0.04 0.10 -0.04 2.79 2.58 1smsB1 ASN 110 HD21 -0.06 -0.04 -0.12 -0.04 7.03 6.77 1smsB1 ASN 110 HD22 -0.16 0.15 0.01 -0.04 7.74 7.70 1smsB1 PRO 111 HA -0.02 0.28 0.18 -0.51 4.44 4.37 1smsB1 PRO 111 HB2 -0.01 -0.08 -0.30 -0.04 2.28 1.85 1smsB1 PRO 111 HB3 -0.02 0.09 -0.71 -0.04 2.02 1.34 1smsB1 PRO 111 HG2 -0.05 -0.34 0.09 -0.04 2.03 1.70 1smsB1 PRO 111 HG3 -0.03 0.08 -0.02 -0.04 2.03 2.01 1smsB1 PRO 111 HD2 -0.05 0.01 0.20 -0.04 3.68 3.80 1smsB1 PRO 111 HD3 -0.03 0.40 0.14 -0.04 3.65 4.12 1smsB1 GLU 112 H -0.02 0.16 -0.06 -0.55 8.60 8.14 1smsB1 GLU 112 HA 0.27 0.06 0.29 -0.75 4.29 4.16 1smsB1 GLU 112 HB2 0.13 -0.04 -0.06 -0.04 2.09 2.08 1smsB1 GLU 112 HB3 0.48 0.03 -0.05 -0.04 1.99 2.42 1smsB1 GLU 112 HG2 -0.37 0.06 0.04 -0.04 2.34 2.03 1smsB1 GLU 112 HG3 -0.17 -0.02 0.09 -0.04 2.34 2.20 1smsB1 GLY 113 H 0.06 0.08 -0.81 -0.55 8.43 7.21 1smsB1 GLY 113 HA2 0.30 0.01 0.42 -0.51 4.01 4.23 1smsB1 GLY 113 HA3 0.15 0.11 0.26 -0.51 4.01 4.02 1smsB1 LYS 114 H 0.12 0.58 0.15 -0.55 8.42 8.71 1smsB1 LYS 114 HA 0.34 -0.07 0.43 -0.75 4.32 4.27 1smsB1 LYS 114 HB2 0.07 -0.09 0.13 -0.04 1.87 1.94 1smsB1 LYS 114 HB3 0.12 0.21 0.15 -0.04 1.79 2.23 1smsB1 LYS 114 HG2 0.04 0.20 0.04 -0.04 1.46 1.70 1smsB1 LYS 114 HG3 0.02 -0.06 0.03 -0.04 1.46 1.40 1smsB1 LYS 114 HD2 -0.13 0.07 -0.04 -0.04 1.69 1.55 1smsB1 LYS 114 HD3 -0.15 -0.11 0.05 -0.04 1.68 1.43 1smsB1 LYS 114 HE2 -0.01 0.26 -0.02 -0.04 2.99 3.18 1smsB1 LYS 114 HE3 -0.09 -0.06 0.01 -0.04 2.99 2.81 1smsB1 SER 115 H 0.14 0.18 -1.35 -0.55 8.46 6.88 1smsB1 SER 115 HA 0.09 0.07 0.54 -0.75 4.49 4.43 1smsB1 SER 115 HB2 0.14 0.51 0.15 -0.04 3.95 4.70 1smsB1 SER 115 HB3 -0.38 -0.08 -0.04 -0.04 3.93 3.40 1smsB1 PHE 116 H 0.20 0.52 0.15 -0.55 8.34 8.65 1smsB1 PHE 116 HA 0.27 0.04 0.52 -0.75 4.62 4.70 1smsB1 PHE 116 HB2 -0.08 0.04 0.18 -0.04 3.15 3.25 1smsB1 PHE 116 HB3 -0.77 0.13 0.28 -0.04 3.06 2.67 1smsB1 PHE 116 HD2 -0.70 0.01 -0.18 -0.04 7.28 6.37 1smsB1 PHE 116 HE2 -0.13 0.02 -0.09 -0.04 7.38 7.14 1smsB1 PHE 116 HZ 0.30 -0.01 -0.20 -0.04 7.32 7.37 1smsB1 TYR 117 H -0.01 0.44 0.03 -0.55 8.29 8.21 1smsB1 TYR 117 HA -0.10 -0.03 0.34 -0.75 4.56 4.01 1smsB1 TYR 117 HB2 0.06 0.07 0.08 -0.04 3.06 3.23 1smsB1 TYR 117 HB3 0.04 0.05 -0.02 -0.04 2.98 3.01 1smsB1 TYR 117 HD2 0.09 -0.01 -0.03 -0.04 7.15 7.16 1smsB1 TYR 117 HE2 0.27 0.02 -0.13 -0.04 6.85 6.97 1smsB1 GLY 118 H 0.16 0.26 -0.83 -0.55 8.43 7.48 1smsB1 GLY 118 HA2 0.07 -0.02 0.32 -0.51 4.01 3.87 1smsB1 GLY 118 HA3 0.12 0.12 0.24 -0.51 4.01 3.99 1smsB1 PHE 119 H 0.13 0.61 -0.43 -0.55 8.34 8.09 1smsB1 PHE 119 HA -0.02 0.04 0.56 -0.75 4.62 4.45 1smsB1 PHE 119 HB2 0.02 0.06 0.14 -0.04 3.15 3.33 1smsB1 PHE 119 HB3 -0.34 0.03 0.15 -0.04 3.06 2.87 1smsB1 PHE 119 HD2 -0.08 -0.01 -0.12 -0.04 7.28 7.03 1smsB1 PHE 119 HE2 -0.00 0.01 -0.08 -0.04 7.38 7.27 1smsB1 PHE 119 HZ 0.33 -0.02 0.01 -0.04 7.32 7.60 1smsB1 GLN 120 H -0.22 0.45 0.03 -0.55 8.47 8.17 1smsB1 GLN 120 HA -0.35 -0.02 0.32 -0.75 4.36 3.56 1smsB1 GLN 120 HB2 -0.61 0.03 0.06 -0.04 2.15 1.60 1smsB1 GLN 120 HB3 -0.21 0.08 0.15 -0.04 2.02 1.99 1smsB1 GLN 120 HG2 -0.53 -0.02 -0.15 -0.04 2.40 1.66 1smsB1 GLN 120 HG3 -1.99 -0.03 -0.03 -0.04 2.39 0.30 1smsB1 GLN 120 HE21 -0.14 0.02 -0.09 -0.04 6.97 6.72 1smsB1 GLN 120 HE22 -0.39 -0.00 -0.08 -0.04 7.69 7.18 1smsB1 ILE 121 H -0.13 0.55 -0.08 -0.55 8.25 8.05 1smsB1 ILE 121 HA -0.16 -0.03 0.28 -0.75 4.18 3.52 1smsB1 ILE 121 HB -0.11 -0.00 -0.17 -0.04 1.89 1.57 1smsB1 ILE 121 HG12 -0.04 0.23 0.05 -0.04 1.49 1.70 1smsB1 ILE 121 HG13 -0.07 0.01 -0.04 -0.04 1.21 1.06 1smsB1 ILE 121 HG23 -0.08 -0.02 0.01 -0.04 0.93 0.79 1smsB1 ILE 121 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 1smsB1 MET 122 H -0.19 0.33 -0.35 -0.55 8.47 7.71 1smsB1 MET 122 HA -0.18 -0.03 0.36 -0.75 4.52 3.91 1smsB1 MET 122 HB2 -0.16 0.12 0.18 -0.04 2.15 2.24 1smsB1 MET 122 HB3 -0.39 0.24 0.17 -0.04 2.03 2.01 1smsB1 MET 122 HG2 -0.17 -0.09 -0.05 -0.04 2.63 2.28 1smsB1 MET 122 HG3 -0.11 -0.04 0.06 -0.04 2.56 2.43 1smsB1 MET 122 HE3 -0.63 0.02 0.01 -0.04 2.10 1.46 1smsB1 MET 123 H -0.45 0.53 -0.21 -0.55 8.47 7.80 1smsB1 MET 123 HA -0.59 0.00 0.53 -0.75 4.52 3.71 1smsB1 MET 123 HB2 -0.41 0.17 0.16 -0.04 2.15 2.03 1smsB1 MET 123 HB3 -0.87 -0.09 -0.02 -0.04 2.03 1.02 1smsB1 MET 123 HG2 -0.75 0.15 -0.01 -0.04 2.63 1.97 1smsB1 MET 123 HG3 -0.10 -0.01 -0.05 -0.04 2.56 2.35 1smsB1 MET 123 HE3 -0.41 -0.00 0.02 -0.04 2.10 1.67 1smsB1 GLU 124 H -0.48 0.62 0.06 -0.55 8.60 8.25 1smsB1 GLU 124 HA -0.55 -0.06 0.33 -0.75 4.29 3.26 1smsB1 GLU 124 HB2 -0.20 0.17 0.10 -0.04 2.09 2.11 1smsB1 GLU 124 HB3 -0.11 -0.02 0.01 -0.04 1.99 1.82 1smsB1 GLU 124 HG2 -0.19 0.06 -0.06 -0.04 2.34 2.11 1smsB1 GLU 124 HG3 -0.07 -0.01 -0.15 -0.04 2.34 2.07 1smsB1 ASN 125 H -0.31 0.49 -0.66 -0.55 8.53 7.50 1smsB1 ASN 125 HA -0.13 0.01 0.55 -0.75 4.76 4.43 1smsB1 ASN 125 HB2 -0.16 0.02 0.07 -0.04 2.88 2.77 1smsB1 ASN 125 HB3 -0.19 0.30 0.20 -0.04 2.79 3.06 1smsB1 ASN 125 HD21 -0.08 -0.05 -0.03 -0.04 7.03 6.83 1smsB1 ASN 125 HD22 -0.12 0.06 -0.06 -0.04 7.74 7.58 1smsB1 ILE 126 H -0.37 0.42 0.13 -0.55 8.25 7.88 1smsB1 ILE 126 HA -0.21 -0.03 0.49 -0.75 4.18 3.68 1smsB1 ILE 126 HB -0.54 0.10 0.23 -0.04 1.89 1.64 1smsB1 ILE 126 HG12 -0.21 -0.11 0.08 -0.04 1.49 1.21 1smsB1 ILE 126 HG13 -0.27 0.32 0.20 -0.04 1.21 1.41 1smsB1 ILE 126 HG23 -0.47 0.00 0.04 -0.04 0.93 0.47 1smsB1 ILE 126 HD13 -0.29 -0.01 0.04 -0.04 0.88 0.58 1smsB1 TYR 127 H -0.35 0.56 -0.20 -0.55 8.29 7.75 1smsB1 TYR 127 HA -0.38 0.04 0.48 -0.75 4.56 3.95 1smsB1 TYR 127 HB2 -0.17 0.10 0.04 -0.04 3.06 2.99 1smsB1 TYR 127 HB3 -0.35 -0.06 -0.02 -0.04 2.98 2.50 1smsB1 TYR 127 HD2 -0.29 -0.03 -0.16 -0.04 7.15 6.63 1smsB1 TYR 127 HE2 -0.21 0.03 -0.09 -0.04 6.85 6.53 1smsB1 SER 128 H -0.07 0.45 -0.26 -0.55 8.46 8.03 1smsB1 SER 128 HA 0.11 -0.06 0.35 -0.75 4.49 4.14 1smsB1 SER 128 HB2 -0.04 0.24 0.16 -0.04 3.95 4.28 1smsB1 SER 128 HB3 0.04 -0.06 0.06 -0.04 3.93 3.93 1smsB1 GLU 129 H -0.08 0.33 -0.43 -0.55 8.60 7.88 1smsB1 GLU 129 HA -0.01 0.04 0.45 -0.75 4.29 4.02 1smsB1 GLU 129 HB2 -0.05 0.03 0.07 -0.04 2.09 2.09 1smsB1 GLU 129 HB3 -0.08 0.14 0.10 -0.04 1.99 2.11 1smsB1 GLU 129 HG2 -0.04 -0.01 -0.25 -0.04 2.34 2.00 1smsB1 GLU 129 HG3 -0.02 -0.00 -0.03 -0.04 2.34 2.25 1smsB1 VAL 130 H -0.11 0.38 -0.21 -0.55 8.24 7.75 1smsB1 VAL 130 HA -0.00 0.05 0.45 -0.75 4.13 3.88 1smsB1 VAL 130 HB -0.21 0.18 0.21 -0.04 2.12 2.26 1smsB1 VAL 130 HG13 0.03 -0.03 -0.14 -0.04 0.97 0.80 1smsB1 VAL 130 HG23 0.07 0.03 0.06 -0.04 0.95 1.08 1smsB1 TYR 131 H -0.07 0.49 -0.24 -0.55 8.29 7.92 1smsB1 TYR 131 HA 0.01 0.02 0.51 -0.75 4.56 4.34 1smsB1 TYR 131 HB2 0.03 0.21 0.20 -0.04 3.06 3.46 1smsB1 TYR 131 HB3 0.01 0.04 0.09 -0.04 2.98 3.08 1smsB1 TYR 131 HD2 0.04 -0.01 -0.07 -0.04 7.15 7.07 1smsB1 TYR 131 HE2 0.07 -0.01 -0.11 -0.04 6.85 6.76 1smsB1 SER 132 H 0.11 0.62 0.05 -0.55 8.46 8.70 1smsB1 SER 132 HA 0.05 -0.00 0.43 -0.75 4.49 4.22 1smsB1 SER 132 HB2 0.03 0.06 0.12 -0.04 3.95 4.12 1smsB1 SER 132 HB3 0.02 -0.03 0.17 -0.04 3.93 4.05 1smsB1 MET 133 H 0.03 0.09 -1.44 -0.55 8.47 6.60 1smsB1 MET 133 HA -0.03 0.11 0.82 -0.75 4.52 4.66 1smsB1 MET 133 HB2 -0.00 0.21 0.26 -0.04 2.15 2.57 1smsB1 MET 133 HB3 -0.03 -0.09 0.02 -0.04 2.03 1.89 1smsB1 MET 133 HG2 -0.01 -0.06 0.01 -0.04 2.63 2.52 1smsB1 MET 133 HG3 -0.01 0.25 -0.11 -0.04 2.56 2.65 1smsB1 MET 133 HE3 0.03 0.02 0.09 -0.04 2.10 2.19 1smsB1 MET 134 H -0.03 0.42 0.14 -0.55 8.47 8.46 1smsB1 MET 134 HA -0.59 0.03 0.58 -0.75 4.52 3.79 1smsB1 MET 134 HB2 0.02 0.07 0.12 -0.04 2.15 2.32 1smsB1 MET 134 HB3 -0.14 -0.06 0.04 -0.04 2.03 1.83 1smsB1 MET 134 HG2 0.01 -0.09 -0.03 -0.04 2.63 2.48 1smsB1 MET 134 HG3 0.04 0.50 0.20 -0.04 2.56 3.26 1smsB1 MET 134 HE3 0.22 -0.01 -0.07 -0.04 2.10 2.20 1smsB1 VAL 135 H -0.06 0.55 0.00 -0.55 8.24 8.18 1smsB1 VAL 135 HA -0.02 0.07 0.29 -0.75 4.13 3.72 1smsB1 VAL 135 HB 0.01 0.01 0.02 -0.04 2.12 2.13 1smsB1 VAL 135 HG13 0.07 0.01 -0.39 -0.04 0.97 0.62 1smsB1 VAL 135 HG23 -0.08 0.01 -0.08 -0.04 0.95 0.76 1smsB1 ASP 136 H -0.06 0.21 -0.47 -0.55 8.40 7.53 1smsB1 ASP 136 HA 0.02 0.05 0.32 -0.75 4.63 4.26 1smsB1 ASP 136 HB2 -0.01 0.03 0.04 -0.04 2.71 2.74 1smsB1 ASP 136 HB3 -0.05 0.09 0.05 -0.04 2.70 2.76 1smsB1 ALA 137 H -0.22 0.33 -0.36 -0.55 8.40 7.61 1smsB1 ALA 137 HA -0.13 0.01 0.34 -0.75 4.34 3.80 1smsB1 ALA 137 HB3 -0.62 0.06 0.14 -0.04 1.41 0.95 1smsB1 PHE 138 H -0.60 0.58 -0.22 -0.55 8.34 7.55 1smsB1 PHE 138 HA -0.15 0.22 0.96 -0.75 4.62 4.89 1smsB1 PHE 138 HB2 -1.97 -0.00 0.23 -0.04 3.15 1.37 1smsB1 PHE 138 HB3 -0.48 -0.04 0.05 -0.04 3.06 2.55 1smsB1 PHE 138 HD2 -0.05 -0.03 -0.14 -0.04 7.28 7.02 1smsB1 PHE 138 HE2 0.04 -0.07 -0.11 -0.04 7.38 7.20 1smsB1 PHE 138 HZ 0.04 -0.05 -0.04 -0.04 7.32 7.23 1smsB1 PHE 139 H 0.13 0.15 -0.10 -0.55 8.34 7.97 1smsB1 PHE 139 HA 0.15 0.12 0.65 -0.75 4.62 4.78 1smsB1 PHE 139 HB2 0.05 0.22 -0.01 -0.04 3.15 3.37 1smsB1 PHE 139 HB3 0.10 -0.05 0.06 -0.04 3.06 3.14 1smsB1 PHE 139 HD2 0.17 0.00 -0.22 -0.04 7.28 7.20 1smsB1 PHE 139 HE2 0.22 -0.06 -0.05 -0.04 7.38 7.44 1smsB1 PHE 139 HZ 0.35 0.11 0.09 -0.04 7.32 7.82 1smsB1 LYS 140 H 0.09 0.14 0.09 -0.55 8.42 8.19 1smsB1 LYS 140 HA 0.06 0.09 0.46 -0.75 4.32 4.17 1smsB1 LYS 140 HB2 0.08 0.06 -0.34 -0.04 1.87 1.63 1smsB1 LYS 140 HB3 0.06 -0.03 -0.01 -0.04 1.79 1.77 1smsB1 LYS 140 HG2 0.05 0.03 0.00 -0.04 1.46 1.50 1smsB1 LYS 140 HG3 0.05 -0.02 -0.03 -0.04 1.46 1.42 1smsB1 LYS 140 HD2 0.03 -0.03 0.05 -0.04 1.69 1.70 1smsB1 LYS 140 HD3 0.03 0.04 0.12 -0.04 1.68 1.83 1smsB1 LYS 140 HE2 0.03 0.03 0.04 -0.04 2.99 3.05 1smsB1 LYS 140 HE3 0.03 -0.03 0.02 -0.04 2.99 2.97 1smsB1 ASP 141 H 0.15 1.01 0.15 -0.55 8.40 9.16 1smsB1 ASP 141 HA 0.06 0.15 0.57 -0.75 4.63 4.66 1smsB1 ASP 141 HB2 0.05 0.13 -0.29 -0.04 2.71 2.57 1smsB1 ASP 141 HB3 0.07 -0.09 0.05 -0.04 2.70 2.69 1smsB1 PRO 142 HA 0.08 0.07 0.33 -0.51 4.44 4.42 1smsB1 PRO 142 HB2 -0.07 0.02 0.01 -0.04 2.28 2.20 1smsB1 PRO 142 HB3 -0.17 0.05 0.08 -0.04 2.02 1.95 1smsB1 PRO 142 HG2 -0.03 0.05 0.07 -0.04 2.03 2.08 1smsB1 PRO 142 HG3 0.01 0.04 0.04 -0.04 2.03 2.07 1smsB1 PRO 142 HD2 0.01 0.10 0.21 -0.04 3.68 3.96 1smsB1 PRO 142 HD3 0.03 0.19 0.15 -0.04 3.65 3.98 1smsB1 LYS 143 H 0.03 -0.00 -0.50 -0.55 8.42 7.40 1smsB1 LYS 143 HA 0.02 0.13 0.48 -0.75 4.32 4.20 1smsB1 LYS 143 HB2 0.02 -0.02 0.06 -0.04 1.87 1.89 1smsB1 LYS 143 HB3 0.04 -0.05 0.05 -0.04 1.79 1.79 1smsB1 LYS 143 HG2 0.04 0.03 -0.22 -0.04 1.46 1.28 1smsB1 LYS 143 HG3 0.02 0.01 0.00 -0.04 1.46 1.46 1smsB1 LYS 143 HD2 0.03 -0.00 -0.03 -0.04 1.69 1.65 1smsB1 LYS 143 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1smsB1 LYS 143 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1smsB1 LYS 143 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1smsB1 ASN 144 H 0.10 0.17 -0.09 -0.55 8.53 8.17 1smsB1 ASN 144 HA 0.12 0.00 0.26 -0.75 4.76 4.39 1smsB1 ASN 144 HB2 0.13 -0.11 0.21 -0.04 2.88 3.07 1smsB1 ASN 144 HB3 0.24 0.19 0.20 -0.04 2.79 3.38 1smsB1 ASN 144 HD21 0.09 -0.04 0.05 -0.04 7.03 7.09 1smsB1 ASN 144 HD22 0.09 -0.04 0.05 -0.04 7.74 7.79 1smsB1 ILE 145 H 0.15 0.32 -0.90 -0.55 8.25 7.28 1smsB1 ILE 145 HA 0.16 0.22 1.12 -0.75 4.18 4.93 1smsB1 ILE 145 HB 0.36 0.13 0.04 -0.04 1.89 2.38 1smsB1 ILE 145 HG12 -0.06 0.03 -0.09 -0.04 1.49 1.33 1smsB1 ILE 145 HG13 0.07 0.03 -0.23 -0.04 1.21 1.04 1smsB1 ILE 145 HG23 -0.05 -0.12 -0.35 -0.04 0.93 0.37 1smsB1 ILE 145 HD13 -0.36 0.01 -0.11 -0.04 0.88 0.39 1smsB1 PRO 146 HA 0.07 0.14 0.37 -0.51 4.44 4.51 1smsB1 PRO 146 HB2 0.05 -0.26 0.21 -0.04 2.28 2.24 1smsB1 PRO 146 HB3 0.05 0.05 0.08 -0.04 2.02 2.16 1smsB1 PRO 146 HG2 0.09 0.01 0.10 -0.04 2.03 2.19 1smsB1 PRO 146 HG3 0.08 0.09 0.04 -0.04 2.03 2.20 1smsB1 PRO 146 HD2 0.10 0.02 0.19 -0.04 3.68 3.95 1smsB1 PRO 146 HD3 0.15 0.42 0.23 -0.04 3.65 4.41 1smsB1 LEU 147 H 0.02 0.15 0.03 -0.55 8.37 8.02 1smsB1 LEU 147 HA 0.01 0.03 0.25 -0.75 4.35 3.88 1smsB1 LEU 147 HB2 -0.04 0.03 0.10 -0.04 1.64 1.69 1smsB1 LEU 147 HB3 -0.09 0.04 -0.05 -0.04 1.64 1.50 1smsB1 LEU 147 HG -0.07 -0.05 -0.06 -0.04 1.64 1.42 1smsB1 LEU 147 HD13 -0.05 0.00 0.03 -0.04 0.93 0.87 1smsB1 LEU 147 HD23 -0.11 0.01 0.00 -0.04 0.89 0.74 1smsB1 PHE 148 H 0.14 0.09 -1.26 -0.55 8.34 6.76 1smsB1 PHE 148 HA -0.03 -0.07 0.38 -0.75 4.62 4.14 1smsB1 PHE 148 HB2 -0.03 -0.10 -0.09 -0.04 3.15 2.89 1smsB1 PHE 148 HB3 -0.02 0.20 0.26 -0.04 3.06 3.47 1smsB1 PHE 148 HD2 -0.04 0.01 -0.02 -0.04 7.28 7.18 1smsB1 PHE 148 HE2 -0.05 -0.02 -0.07 -0.04 7.38 7.20 1smsB1 PHE 148 HZ -0.04 -0.01 -0.06 -0.04 7.32 7.17 1smsB1 LYS 149 H 0.12 0.19 0.22 -0.55 8.42 8.39 1smsB1 LYS 149 HA 0.03 0.05 0.45 -0.75 4.32 4.09 1smsB1 LYS 149 HB2 0.05 0.17 -0.45 -0.04 1.87 1.60 1smsB1 LYS 149 HB3 0.02 -0.07 -0.12 -0.04 1.79 1.58 1smsB1 LYS 149 HG2 -0.01 -0.12 0.15 -0.04 1.46 1.44 1smsB1 LYS 149 HG3 -0.01 0.27 0.26 -0.04 1.46 1.95 1smsB1 LYS 149 HD2 0.02 0.08 0.00 -0.04 1.69 1.75 1smsB1 LYS 149 HD3 0.01 -0.08 -0.01 -0.04 1.68 1.55 1smsB1 LYS 149 HE2 -0.01 -0.06 0.03 -0.04 2.99 2.92 1smsB1 LYS 149 HE3 -0.01 0.04 0.05 -0.04 2.99 3.03 1smsB1 GLU 150 H 0.04 0.31 0.07 -0.55 8.60 8.47 1smsB1 GLU 150 HA 0.00 0.22 0.92 -0.75 4.29 4.67 1smsB1 GLU 150 HB2 -0.01 0.03 0.19 -0.04 2.09 2.26 1smsB1 GLU 150 HB3 -0.00 0.06 -0.01 -0.04 1.99 2.00 1smsB1 GLU 150 HG2 0.01 0.04 0.01 -0.04 2.34 2.35 1smsB1 GLU 150 HG3 -0.01 0.02 0.00 -0.04 2.34 2.31 1smsB1 ILE 151 H 0.03 0.16 -0.15 -0.55 8.25 7.74 1smsB1 ILE 151 HA -0.03 0.09 0.42 -0.75 4.18 3.90 1smsB1 ILE 151 HB 0.03 0.01 0.05 -0.04 1.89 1.93 1smsB1 ILE 151 HG12 0.01 0.06 -0.01 -0.04 1.49 1.51 1smsB1 ILE 151 HG13 0.10 -0.10 0.11 -0.04 1.21 1.27 1smsB1 ILE 151 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1smsB1 ILE 151 HD13 0.13 0.01 -0.13 -0.04 0.88 0.86 1smsB1 ALA 152 H 0.00 0.16 -0.09 -0.55 8.40 7.92 1smsB1 ALA 152 HA -0.02 0.03 0.28 -0.75 4.34 3.89 1smsB1 ALA 152 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1smsB1 ASN 153 H -0.03 0.09 -1.24 -0.55 8.53 6.80 1smsB1 ASN 153 HA -0.04 0.16 0.84 -0.75 4.76 4.96 1smsB1 ASN 153 HB2 -0.03 0.03 0.10 -0.04 2.88 2.94 1smsB1 ASN 153 HB3 -0.03 -0.02 0.18 -0.04 2.79 2.88 1smsB1 ASN 153 HD21 -0.01 0.02 -0.08 -0.04 7.03 6.92 1smsB1 ASN 153 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.62 1smsB1 LEU 154 H -0.09 0.31 -0.18 -0.55 8.37 7.86 1smsB1 LEU 154 HA -0.13 0.25 0.95 -0.75 4.35 4.67 1smsB1 LEU 154 HB2 -0.13 0.22 0.26 -0.04 1.64 1.94 1smsB1 LEU 154 HB3 -0.24 -0.30 0.11 -0.04 1.64 1.17 1smsB1 LEU 154 HG -0.09 0.24 -0.05 -0.04 1.64 1.70 1smsB1 LEU 154 HD13 -0.10 -0.04 0.06 -0.04 0.93 0.81 1smsB1 LEU 154 HD23 -0.15 -0.01 0.10 -0.04 0.89 0.78 1smsB1 PRO 155 HA -0.37 0.09 0.38 -0.51 4.44 4.03 1smsB1 PRO 155 HB2 -0.28 -0.03 0.07 -0.04 2.28 2.01 1smsB1 PRO 155 HB3 -0.34 0.07 0.08 -0.04 2.02 1.79 1smsB1 PRO 155 HG2 -0.14 0.08 0.09 -0.04 2.03 2.02 1smsB1 PRO 155 HG3 -0.15 0.09 0.09 -0.04 2.03 2.02 1smsB1 PRO 155 HD2 -0.18 0.04 0.21 -0.04 3.68 3.70 1smsB1 PRO 155 HD3 -0.13 0.30 0.25 -0.04 3.65 4.03 1smsB1 GLU 156 H -0.36 0.08 -0.28 -0.55 8.60 7.49 1smsB1 GLU 156 HA -0.25 0.14 0.41 -0.75 4.29 3.83 1smsB1 GLU 156 HB2 -1.28 -0.02 0.06 -0.04 2.09 0.80 1smsB1 GLU 156 HB3 -1.13 0.11 0.01 -0.04 1.99 0.95 1smsB1 GLU 156 HG2 -0.53 0.02 -0.27 -0.04 2.34 1.52 1smsB1 GLU 156 HG3 -0.36 -0.00 -0.05 -0.04 2.34 1.89 1smsB1 VAL 157 H -0.31 0.12 0.00 -0.55 8.24 7.50 1smsB1 VAL 157 HA -0.03 0.05 0.44 -0.75 4.13 3.83 1smsB1 VAL 157 HB -0.03 -0.01 0.08 -0.04 2.12 2.12 1smsB1 VAL 157 HG13 -0.14 -0.03 0.12 -0.04 0.97 0.89 1smsB1 VAL 157 HG23 -0.06 -0.00 -0.18 -0.04 0.95 0.66 1smsB1 LYS 158 H -0.11 0.57 -0.16 -0.55 8.42 8.17 1smsB1 LYS 158 HA -0.00 0.02 0.40 -0.75 4.32 3.99 1smsB1 LYS 158 HB2 -0.08 0.14 0.05 -0.04 1.87 1.95 1smsB1 LYS 158 HB3 -0.03 0.06 0.03 -0.04 1.79 1.81 1smsB1 LYS 158 HG2 0.03 -0.06 -0.01 -0.04 1.46 1.38 1smsB1 LYS 158 HG3 -0.01 0.07 0.07 -0.04 1.46 1.55 1smsB1 LYS 158 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 1smsB1 LYS 158 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1smsB1 LYS 158 HE2 -0.07 -0.01 -0.17 -0.04 2.99 2.71 1smsB1 LYS 158 HE3 -0.05 -0.04 -0.11 -0.04 2.99 2.75 1smsB1 HIS 159 H 0.01 0.60 -0.05 -0.55 8.41 8.42 1smsB1 HIS 159 HA 0.01 -0.00 0.43 -0.75 4.63 4.31 1smsB1 HIS 159 HB2 -0.04 0.07 0.21 -0.04 3.26 3.45 1smsB1 HIS 159 HB3 0.02 -0.07 0.05 -0.04 3.20 3.16 1smsB1 HIS 159 HD2 -0.02 -0.06 -0.08 -0.04 6.97 6.77 1smsB1 HIS 159 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 1smsB1 LYS 160 H 0.03 0.34 -0.57 -0.55 8.42 7.66 1smsB1 LYS 160 HA -0.05 0.03 0.52 -0.75 4.32 4.07 1smsB1 LYS 160 HB2 -0.14 -0.01 0.08 -0.04 1.87 1.76 1smsB1 LYS 160 HB3 -0.05 0.22 0.32 -0.04 1.79 2.23 1smsB1 LYS 160 HG2 -0.12 -0.01 -0.09 -0.04 1.46 1.20 1smsB1 LYS 160 HG3 -0.37 -0.07 -0.14 -0.04 1.46 0.84 1smsB1 LYS 160 HD2 -0.16 -0.04 0.00 -0.04 1.69 1.45 1smsB1 LYS 160 HD3 -0.36 0.00 -0.04 -0.04 1.68 1.24 1smsB1 LYS 160 HE2 -2.50 -0.00 -0.02 -0.04 2.99 0.43 1smsB1 LYS 160 HE3 -0.52 0.04 -0.04 -0.04 2.99 2.42 1smsB1 ALA 161 H 0.01 0.66 0.14 -0.55 8.40 8.67 1smsB1 ALA 161 HA 0.04 -0.04 0.37 -0.75 4.34 3.96 1smsB1 ALA 161 HB3 0.01 0.04 0.13 -0.04 1.41 1.56 1smsB1 ALA 162 H 0.06 0.46 -0.36 -0.55 8.40 8.02 1smsB1 ALA 162 HA -0.00 0.01 0.37 -0.75 4.34 3.96 1smsB1 ALA 162 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 1smsB1 PHE 163 H 0.24 0.53 -0.28 -0.55 8.34 8.27 1smsB1 PHE 163 HA 0.13 -0.01 0.35 -0.75 4.62 4.33 1smsB1 PHE 163 HB2 0.22 0.05 0.16 -0.04 3.15 3.54 1smsB1 PHE 163 HB3 0.18 0.17 0.17 -0.04 3.06 3.53 1smsB1 PHE 163 HD2 0.36 0.00 -0.16 -0.04 7.28 7.44 1smsB1 PHE 163 HE2 0.05 0.04 -0.01 -0.04 7.38 7.42 1smsB1 PHE 163 HZ -0.35 -0.02 -0.04 -0.04 7.32 6.88 1smsB1 ILE 164 H 0.22 0.35 -0.18 -0.55 8.25 8.09 1smsB1 ILE 164 HA 0.20 0.03 0.50 -0.75 4.18 4.16 1smsB1 ILE 164 HB 0.10 0.12 0.17 -0.04 1.89 2.24 1smsB1 ILE 164 HG12 0.15 -0.00 -0.02 -0.04 1.49 1.58 1smsB1 ILE 164 HG13 0.31 -0.02 -0.03 -0.04 1.21 1.43 1smsB1 ILE 164 HG23 0.10 -0.01 -0.10 -0.04 0.93 0.88 1smsB1 ILE 164 HD13 0.21 -0.03 -0.13 -0.04 0.88 0.88 1smsB1 GLU 165 H 0.03 0.69 0.07 -0.55 8.60 8.85 1smsB1 GLU 165 HA -0.02 0.14 0.37 -0.75 4.29 4.03 1smsB1 GLU 165 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 1smsB1 GLU 165 HB3 -0.04 0.03 0.04 -0.04 1.99 1.98 1smsB1 GLU 165 HG2 -0.03 -0.07 0.00 -0.04 2.34 2.20 1smsB1 GLU 165 HG3 -0.04 0.08 0.12 -0.04 2.34 2.46 1smsB1 ARG 166 H -0.13 0.17 -0.80 -0.55 8.46 7.15 1smsB1 ARG 166 HA -0.30 0.02 0.50 -0.75 4.34 3.81 1smsB1 ARG 166 HB2 -0.37 0.09 0.05 -0.04 1.90 1.63 1smsB1 ARG 166 HB3 -0.55 0.07 0.11 -0.04 1.80 1.39 1smsB1 ARG 166 HG2 -2.10 0.01 -0.19 -0.04 1.67 -0.66 1smsB1 ARG 166 HG3 -1.20 -0.11 -0.00 -0.04 1.67 0.31 1smsB1 ARG 166 HD2 -0.88 0.02 -0.06 -0.04 3.22 2.26 1smsB1 ARG 166 HD3 -1.00 -0.10 -0.04 -0.04 3.22 2.04 1smsB1 TRP 167 H -0.10 0.28 -0.10 -0.55 7.97 7.51 1smsB1 TRP 167 HA -0.08 0.19 0.93 -0.75 4.62 4.91 1smsB1 TRP 167 HB2 -0.45 0.05 0.10 -0.04 3.23 2.89 1smsB1 TRP 167 HB3 -0.18 -0.09 -0.01 -0.04 3.23 2.90 1smsB1 TRP 167 HD1 -1.95 0.19 0.09 -0.04 7.22 5.51 1smsB1 TRP 167 HE1 -0.28 -0.03 -0.03 -0.04 10.20 9.82 1smsB1 TRP 167 HE3 -0.00 -0.01 0.02 -0.04 7.59 7.56 1smsB1 TRP 167 HZ2 -0.07 -0.03 -0.11 -0.04 7.44 7.19 1smsB1 TRP 167 HZ3 0.13 -0.05 0.00 -0.04 7.13 7.17 1smsB1 TRP 167 HH2 0.25 -0.05 -0.03 -0.04 7.19 7.31 1smsB1 ILE 168 H 0.09 0.66 0.08 -0.55 8.25 8.53 1smsB1 ILE 168 HA 0.10 0.11 0.81 -0.75 4.18 4.44 1smsB1 ILE 168 HB 0.11 -0.05 0.20 -0.04 1.89 2.11 1smsB1 ILE 168 HG12 0.29 0.06 -0.03 -0.04 1.49 1.78 1smsB1 ILE 168 HG13 0.23 -0.04 -0.06 -0.04 1.21 1.29 1smsB1 ILE 168 HG23 0.03 0.00 -0.05 -0.04 0.93 0.87 1smsB1 ILE 168 HD13 0.28 -0.02 -0.04 -0.04 0.88 1.06 1smsB1 SER 169 H 0.03 0.06 -0.02 -0.55 8.46 7.98 1smsB1 SER 169 HA -0.03 0.01 0.33 -0.75 4.49 4.04 1smsB1 SER 169 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.93 1smsB1 SER 169 HB3 -0.02 0.01 0.06 -0.04 3.93 3.94 1smsB1 ASN 170 H -0.02 0.42 0.29 -0.55 8.53 8.67 1smsB1 ASN 170 HA -0.03 -0.02 0.48 -0.75 4.76 4.44 1smsB1 ASN 170 HB2 -0.05 0.40 -0.46 -0.04 2.88 2.73 1smsB1 ASN 170 HB3 -0.01 0.05 -0.45 -0.04 2.79 2.35 1smsB1 ASN 170 HD21 -0.04 -0.15 -0.01 -0.04 7.03 6.79 1smsB1 ASN 170 HD22 -0.09 0.18 0.03 -0.04 7.74 7.82 1smsB1 ASP 171 H -0.02 0.13 0.08 -0.55 8.40 8.04 1smsB1 ASP 171 HA -0.01 0.10 0.46 -0.75 4.63 4.42 1smsB1 ASP 171 HB2 -0.02 0.01 0.11 -0.04 2.71 2.77 1smsB1 ASP 171 HB3 -0.01 -0.04 0.13 -0.04 2.70 2.74 1smsB1 ASP 172 H -0.01 0.05 -0.18 -0.55 8.40 7.71 1smsB1 ASP 172 HA 0.01 0.12 0.56 -0.75 4.63 4.56 1smsB1 ASP 172 HB2 -0.02 -0.05 0.08 -0.04 2.71 2.68 1smsB1 ASP 172 HB3 -0.03 0.02 0.15 -0.04 2.70 2.80 1smsB1 SER 173 H 0.02 0.53 -0.14 -0.55 8.46 8.33 1smsB1 SER 173 HA 0.08 0.11 0.82 -0.75 4.49 4.75 1smsB1 SER 173 HB2 0.10 -0.07 0.08 -0.04 3.95 4.02 1smsB1 SER 173 HB3 0.06 0.08 -0.23 -0.04 3.93 3.80 1smsB1 LEU 174 H 0.13 0.20 0.19 -0.55 8.37 8.35 1smsB1 LEU 174 HA 0.10 0.23 0.97 -0.75 4.35 4.90 1smsB1 LEU 174 HB2 0.12 -0.03 0.12 -0.04 1.64 1.81 1smsB1 LEU 174 HB3 0.12 -0.03 0.00 -0.04 1.64 1.69 1smsB1 LEU 174 HG 0.07 0.05 -0.25 -0.04 1.64 1.47 1smsB1 LEU 174 HD13 0.07 0.02 0.01 -0.04 0.93 1.00 1smsB1 LEU 174 HD23 0.06 0.03 -0.00 -0.04 0.89 0.94 1smsB1 TYR 175 H 0.22 0.25 0.13 -0.55 8.29 8.34 1smsB1 TYR 175 HA 0.06 0.09 0.31 -0.75 4.56 4.27 1smsB1 TYR 175 HB2 0.04 0.08 0.16 -0.04 3.06 3.30 1smsB1 TYR 175 HB3 0.08 -0.08 0.14 -0.04 2.98 3.09 1smsB1 TYR 175 HD2 0.04 -0.02 -0.06 -0.04 7.15 7.08 1smsB1 TYR 175 HE2 0.10 0.02 -0.12 -0.04 6.85 6.82 1smsB1 ALA 176 H 0.26 0.13 -0.09 -0.55 8.40 8.15 1smsB1 ALA 176 HA 0.25 0.09 0.36 -0.75 4.34 4.28 1smsB1 ALA 176 HB3 0.24 0.03 0.06 -0.04 1.41 1.69 1smsB1 GLU 177 H 0.16 0.14 -0.36 -0.55 8.60 8.00 1smsB1 GLU 177 HA 0.07 0.04 0.49 -0.75 4.29 4.13 1smsB1 GLU 177 HB2 0.17 0.09 0.32 -0.04 2.09 2.62 1smsB1 GLU 177 HB3 0.22 0.04 0.07 -0.04 1.99 2.29 1smsB1 GLU 177 HG2 0.12 0.00 0.02 -0.04 2.34 2.44 1smsB1 GLU 177 HG3 0.13 -0.06 0.04 -0.04 2.34 2.41 1smsB1 ARG 178 H 0.13 0.47 0.10 -0.55 8.46 8.61 1smsB1 ARG 178 HA 0.21 0.04 0.31 -0.75 4.34 4.14 1smsB1 ARG 178 HB2 0.02 0.03 0.06 -0.04 1.90 1.97 1smsB1 ARG 178 HB3 0.10 -0.11 0.01 -0.04 1.80 1.77 1smsB1 ARG 178 HG2 0.12 0.50 0.35 -0.04 1.67 2.60 1smsB1 ARG 178 HG3 0.09 -0.11 -0.02 -0.04 1.67 1.59 1smsB1 ARG 178 HD2 -0.12 -0.16 -0.05 -0.04 3.22 2.85 1smsB1 ARG 178 HD3 -0.01 0.27 0.00 -0.04 3.22 3.44 1smsB1 LEU 179 H 0.11 0.79 -0.32 -0.55 8.37 8.40 1smsB1 LEU 179 HA 0.40 -0.05 0.37 -0.75 4.35 4.32 1smsB1 LEU 179 HB2 -0.15 0.04 -0.02 -0.04 1.64 1.47 1smsB1 LEU 179 HB3 0.26 0.15 0.09 -0.04 1.64 2.09 1smsB1 LEU 179 HG 0.21 0.21 0.09 -0.04 1.64 2.12 1smsB1 LEU 179 HD13 0.25 -0.04 0.00 -0.04 0.93 1.10 1smsB1 LEU 179 HD23 0.04 -0.05 -0.11 -0.04 0.89 0.73 1smsB1 VAL 180 H 0.08 0.50 -0.07 -0.55 8.24 8.20 1smsB1 VAL 180 HA -0.17 0.06 0.40 -0.75 4.13 3.66 1smsB1 VAL 180 HB -0.25 0.07 0.28 -0.04 2.12 2.18 1smsB1 VAL 180 HG13 -0.77 -0.02 -0.09 -0.04 0.97 0.06 1smsB1 VAL 180 HG23 -0.39 0.12 0.14 -0.04 0.95 0.78 1smsB1 ALA 181 H -0.08 0.54 0.00 -0.55 8.40 8.32 1smsB1 ALA 181 HA 0.00 -0.03 0.35 -0.75 4.34 3.91 1smsB1 ALA 181 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1smsB1 PHE 182 H 0.31 0.74 -0.17 -0.55 8.34 8.66 1smsB1 PHE 182 HA 0.08 -0.08 0.31 -0.75 4.62 4.18 1smsB1 PHE 182 HB2 -0.16 0.14 0.11 -0.04 3.15 3.19 1smsB1 PHE 182 HB3 -0.23 0.16 0.07 -0.04 3.06 3.02 1smsB1 PHE 182 HD2 -0.64 -0.01 -0.02 -0.04 7.28 6.58 1smsB1 PHE 182 HE2 -0.12 -0.01 -0.09 -0.04 7.38 7.12 1smsB1 PHE 182 HZ -0.06 -0.02 -0.13 -0.04 7.32 7.06 1smsB1 ALA 183 H 0.11 0.57 -0.35 -0.55 8.40 8.19 1smsB1 ALA 183 HA -0.05 -0.06 0.47 -0.75 4.34 3.95 1smsB1 ALA 183 HB3 0.22 0.06 0.12 -0.04 1.41 1.77 1smsB1 ALA 184 H -0.02 0.53 -0.05 -0.55 8.40 8.30 1smsB1 ALA 184 HA -0.17 -0.06 0.42 -0.75 4.34 3.78 1smsB1 ALA 184 HB3 -0.17 0.01 0.09 -0.04 1.41 1.29 1smsB1 LYS 185 H 0.17 0.93 0.05 -0.55 8.42 9.02 1smsB1 LYS 185 HA 0.51 -0.12 0.32 -0.75 4.32 4.28 1smsB1 LYS 185 HB2 0.50 -0.05 -0.01 -0.04 1.87 2.28 1smsB1 LYS 185 HB3 0.39 0.14 0.05 -0.04 1.79 2.33 1smsB1 LYS 185 HG2 0.39 -0.03 0.01 -0.04 1.46 1.79 1smsB1 LYS 185 HG3 0.34 -0.08 -0.05 -0.04 1.46 1.63 1smsB1 LYS 185 HD2 0.25 -0.08 -0.12 -0.04 1.69 1.70 1smsB1 LYS 185 HD3 0.44 -0.01 -0.10 -0.04 1.68 1.96 1smsB1 LYS 185 HE2 0.21 0.18 -0.44 -0.04 2.99 2.89 1smsB1 LYS 185 HE3 0.22 -0.01 -0.40 -0.04 2.99 2.76 1smsB1 GLU 186 H 0.03 0.44 -0.37 -0.55 8.60 8.15 1smsB1 GLU 186 HA 0.13 0.03 0.57 -0.75 4.29 4.26 1smsB1 GLU 186 HB2 -0.17 -0.01 0.05 -0.04 2.09 1.93 1smsB1 GLU 186 HB3 -0.04 0.03 0.13 -0.04 1.99 2.07 1smsB1 GLU 186 HG2 0.11 -0.15 -0.01 -0.04 2.34 2.25 1smsB1 GLU 186 HG3 0.15 0.15 -0.03 -0.04 2.34 2.56 1smsB1 GLY 187 H 0.00 0.62 0.05 -0.55 8.43 8.56 1smsB1 GLY 187 HA2 0.08 0.08 0.47 -0.51 4.01 4.12 1smsB1 GLY 187 HA3 0.01 -0.02 0.30 -0.51 4.01 3.79 1smsB1 ILE 188 H -0.14 0.49 0.14 -0.55 8.25 8.19 1smsB1 ILE 188 HA -0.14 0.02 0.55 -0.75 4.18 3.85 1smsB1 ILE 188 HB -0.50 0.08 0.11 -0.04 1.89 1.54 1smsB1 ILE 188 HG12 -0.19 -0.06 -0.06 -0.04 1.49 1.14 1smsB1 ILE 188 HG13 -0.17 0.02 -0.01 -0.04 1.21 1.01 1smsB1 ILE 188 HG23 -0.35 -0.04 -0.25 -0.04 0.93 0.25 1smsB1 ILE 188 HD13 -0.24 -0.00 0.02 -0.04 0.88 0.61 1smsB1 PHE 189 H -0.41 0.28 -0.04 -0.55 8.34 7.62 1smsB1 PHE 189 HA -0.18 -0.13 0.36 -0.75 4.62 3.92 1smsB1 PHE 189 HB2 -0.06 0.44 0.15 -0.04 3.15 3.64 1smsB1 PHE 189 HB3 -0.14 -0.09 0.01 -0.04 3.06 2.79 1smsB1 PHE 189 HD2 -0.11 -0.03 0.04 -0.04 7.28 7.15 1smsB1 PHE 189 HE2 -0.26 -0.02 -0.05 -0.04 7.38 7.00 1smsB1 PHE 189 HZ -0.90 0.02 -0.03 -0.04 7.32 6.37 1smsB1 GLN 190 H -0.09 0.01 0.22 -0.55 8.47 8.07 1smsB1 GLN 190 HA -0.20 -0.18 0.37 -0.75 4.36 3.59 1smsB1 GLN 190 HB2 -0.12 0.58 0.12 -0.04 2.15 2.69 1smsB1 GLN 190 HB3 -0.48 -0.11 0.17 -0.04 2.02 1.56 1smsB1 GLN 190 HG2 -0.25 -0.11 0.01 -0.04 2.40 2.00 1smsB1 GLN 190 HG3 -0.12 0.01 -0.29 -0.04 2.39 1.95 1smsB1 GLN 190 HE21 0.12 -0.08 -0.06 -0.04 6.97 6.91 1smsB1 GLN 190 HE22 0.07 0.23 -0.09 -0.04 7.69 7.87 1smsB1 ALA 191 H -0.06 0.51 -0.02 -0.55 8.40 8.29 1smsB1 ALA 191 HA 0.07 0.17 0.39 -0.75 4.34 4.22 1smsB1 ALA 191 HB3 -0.02 0.03 0.11 -0.04 1.41 1.48 1smsB1 GLY 192 H 0.09 0.01 -0.34 -0.55 8.43 7.64 1smsB1 GLY 192 HA2 -0.07 0.09 0.43 -0.51 4.01 3.96 1smsB1 GLY 192 HA3 -0.22 0.04 0.22 -0.51 4.01 3.53 1smsB1 ASN 193 H 0.01 0.06 -0.09 -0.55 8.53 7.97 1smsB1 ASN 193 HA -0.02 -0.03 0.28 -0.75 4.76 4.23 1smsB1 ASN 193 HB2 -0.54 0.23 0.06 -0.04 2.88 2.58 1smsB1 ASN 193 HB3 -0.12 0.00 -0.02 -0.04 2.79 2.61 1smsB1 ASN 193 HD21 -0.20 -0.01 0.01 -0.04 7.03 6.79 1smsB1 ASN 193 HD22 -0.14 0.03 -0.02 -0.04 7.74 7.57 1smsB1 TYR 194 H -0.43 0.35 -0.49 -0.55 8.29 7.16 1smsB1 TYR 194 HA -0.31 0.01 0.35 -0.75 4.56 3.86 1smsB1 TYR 194 HB2 0.09 0.06 0.07 -0.04 3.06 3.25 1smsB1 TYR 194 HB3 -0.50 0.03 -0.03 -0.04 2.98 2.44 1smsB1 TYR 194 HD2 -0.01 -0.04 -0.08 -0.04 7.15 6.98 1smsB1 TYR 194 HE2 0.04 0.03 -0.09 -0.04 6.85 6.79 1smsB1 ALA 195 H 0.27 0.41 -0.00 -0.55 8.40 8.53 1smsB1 ALA 195 HA 0.90 -0.01 0.34 -0.75 4.34 4.82 1smsB1 ALA 195 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.50 1smsB1 SER 196 H -0.00 0.76 -0.43 -0.55 8.46 8.24 1smsB1 SER 196 HA 0.05 -0.05 0.28 -0.75 4.49 4.01 1smsB1 SER 196 HB2 0.03 0.16 0.14 -0.04 3.95 4.24 1smsB1 SER 196 HB3 -0.19 -0.08 -0.05 -0.04 3.93 3.56 1smsB1 MET 197 H 0.10 0.52 0.11 -0.55 8.47 8.65 1smsB1 MET 197 HA 0.24 -0.11 0.27 -0.75 4.52 4.16 1smsB1 MET 197 HB2 0.04 0.08 0.03 -0.04 2.15 2.27 1smsB1 MET 197 HB3 0.11 -0.04 -0.03 -0.04 2.03 2.04 1smsB1 MET 197 HG2 0.09 0.20 0.11 -0.04 2.63 3.00 1smsB1 MET 197 HG3 0.12 -0.04 -0.03 -0.04 2.56 2.56 1smsB1 MET 197 HE3 0.12 -0.01 -0.13 -0.04 2.10 2.05 1smsB1 PHE 198 H 0.16 0.84 -0.50 -0.55 8.34 8.28 1smsB1 PHE 198 HA -0.00 -0.04 0.32 -0.75 4.62 4.14 1smsB1 PHE 198 HB2 0.12 0.17 0.09 -0.04 3.15 3.49 1smsB1 PHE 198 HB3 -0.13 -0.05 -0.01 -0.04 3.06 2.84 1smsB1 PHE 198 HD2 -0.20 -0.05 -0.12 -0.04 7.28 6.87 1smsB1 PHE 198 HE2 -0.04 -0.01 -0.08 -0.04 7.38 7.21 1smsB1 PHE 198 HZ -0.11 0.07 -0.00 -0.04 7.32 7.23 1smsB1 TRP 199 H 0.44 0.47 0.09 -0.55 7.97 8.43 1smsB1 TRP 199 HA 0.01 -0.07 0.36 -0.75 4.62 4.16 1smsB1 TRP 199 HB2 -0.08 -0.06 0.17 -0.04 3.23 3.22 1smsB1 TRP 199 HB3 0.04 0.15 0.25 -0.04 3.23 3.63 1smsB1 TRP 199 HD1 -0.05 -0.04 0.03 -0.04 7.22 7.11 1smsB1 TRP 199 HE1 -0.05 -0.03 0.01 -0.04 10.20 10.08 1smsB1 TRP 199 HE3 0.18 -0.03 -0.08 -0.04 7.59 7.61 1smsB1 TRP 199 HZ2 -0.13 0.01 0.03 -0.04 7.44 7.31 1smsB1 TRP 199 HZ3 -1.01 -0.07 -0.09 -0.04 7.13 5.92 1smsB1 TRP 199 HH2 -0.40 0.02 0.02 -0.04 7.19 6.79 1smsB1 LEU 200 H 0.58 0.41 -0.24 -0.55 8.37 8.57 1smsB1 LEU 200 HA -0.60 -0.05 0.26 -0.75 4.35 3.21 1smsB1 LEU 200 HB2 0.58 -0.07 -0.04 -0.04 1.64 2.06 1smsB1 LEU 200 HB3 0.22 -0.03 0.15 -0.04 1.64 1.93 1smsB1 LEU 200 HG -0.01 0.06 -0.15 -0.04 1.64 1.50 1smsB1 LEU 200 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 1smsB1 LEU 200 HD23 0.26 -0.03 -0.05 -0.04 0.89 1.04 1smsB1 THR 201 H 0.07 0.09 0.05 -0.55 8.28 7.94 1smsB1 THR 201 HA -0.03 -0.15 0.20 -0.75 4.39 3.66 1smsB1 THR 201 HB 0.02 0.00 0.04 -0.04 4.32 4.34 1smsB1 THR 201 HG23 0.09 -0.04 -0.04 -0.04 1.22 1.19 1smsB1 ASP 202 H -0.04 0.63 -0.66 -0.55 8.40 7.78 1smsB1 ASP 202 HA -0.08 -0.21 0.36 -0.75 4.63 3.94 1smsB1 ASP 202 HB2 -0.07 -0.03 -0.03 -0.04 2.71 2.54 1smsB1 ASP 202 HB3 -0.20 0.54 0.28 -0.04 2.70 3.28 1smsB1 LYS 203 H -0.08 0.06 0.17 -0.55 8.42 8.02 1smsB1 LYS 203 HA -0.07 -0.06 0.47 -0.75 4.32 3.91 1smsB1 LYS 203 HB2 -0.12 0.33 0.49 -0.04 1.87 2.53 1smsB1 LYS 203 HB3 -0.08 -0.07 0.11 -0.04 1.79 1.72 1smsB1 LYS 203 HG2 -0.08 -0.05 0.01 -0.04 1.46 1.30 1smsB1 LYS 203 HG3 -0.10 0.03 -0.30 -0.04 1.46 1.04 1smsB1 LYS 203 HD2 -0.06 -0.04 -0.01 -0.04 1.69 1.54 1smsB1 LYS 203 HD3 -0.09 0.04 0.01 -0.04 1.68 1.60 1smsB1 LYS 203 HE2 -0.06 0.02 0.01 -0.04 2.99 2.91 1smsB1 LYS 203 HE3 -0.06 -0.03 0.01 -0.04 2.99 2.88 1smsB1 LYS 204 H -0.11 0.33 0.09 -0.55 8.42 8.18 1smsB1 LYS 204 HA -0.05 0.21 1.02 -0.75 4.32 4.74 1smsB1 LYS 204 HB2 -0.07 0.01 0.12 -0.04 1.87 1.88 1smsB1 LYS 204 HB3 -0.05 -0.06 0.25 -0.04 1.79 1.89 1smsB1 LYS 204 HG2 -0.05 0.10 0.01 -0.04 1.46 1.48 1smsB1 LYS 204 HG3 -0.06 -0.04 -0.21 -0.04 1.46 1.11 1smsB1 LYS 204 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 1smsB1 LYS 204 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.60 1smsB1 LYS 204 HE2 -0.04 0.00 0.08 -0.04 2.99 2.99 1smsB1 LYS 204 HE3 -0.03 0.00 0.04 -0.04 2.99 2.97 1smsB1 ILE 205 H -0.06 0.61 -0.08 -0.55 8.25 8.17 1smsB1 ILE 205 HA -0.04 0.10 1.00 -0.75 4.18 4.48 1smsB1 ILE 205 HB -0.07 -0.03 -0.20 -0.04 1.89 1.55 1smsB1 ILE 205 HG12 -0.13 0.02 -0.39 -0.04 1.49 0.95 1smsB1 ILE 205 HG13 -0.15 0.06 -0.33 -0.04 1.21 0.75 1smsB1 ILE 205 HG23 -0.06 -0.03 -0.05 -0.04 0.93 0.76 1smsB1 ILE 205 HD13 -0.28 0.04 -0.20 -0.04 0.88 0.40 1smsB1 MET 206 H 0.00 0.09 0.09 -0.55 8.47 8.10 1smsB1 MET 206 HA 0.04 0.02 0.44 -0.75 4.52 4.26 1smsB1 MET 206 HB2 0.05 0.03 -0.01 -0.04 2.15 2.18 1smsB1 MET 206 HB3 0.09 -0.11 0.08 -0.04 2.03 2.06 1smsB1 MET 206 HG2 0.06 0.11 0.06 -0.04 2.63 2.82 1smsB1 MET 206 HG3 0.02 -0.03 -0.02 -0.04 2.56 2.50 1smsB1 MET 206 HE3 0.05 0.02 -0.15 -0.04 2.10 1.99 1smsB1 PRO 207 HA 0.00 0.16 0.41 -0.51 4.44 4.50 1smsB1 PRO 207 HB2 0.01 -0.07 0.17 -0.04 2.28 2.35 1smsB1 PRO 207 HB3 -0.01 0.07 0.06 -0.04 2.02 2.10 1smsB1 PRO 207 HG2 0.00 0.07 0.06 -0.04 2.03 2.12 1smsB1 PRO 207 HG3 -0.01 0.12 -0.02 -0.04 2.03 2.08 1smsB1 PRO 207 HD2 0.03 0.09 0.22 -0.04 3.68 3.98 1smsB1 PRO 207 HD3 0.01 0.10 -0.11 -0.04 3.65 3.61 1smsB1 GLY 208 H 0.04 0.19 0.04 -0.55 8.43 8.15 1smsB1 GLY 208 HA2 0.01 0.07 0.42 -0.51 4.01 4.00 1smsB1 GLY 208 HA3 0.05 0.11 0.27 -0.51 4.01 3.93 1smsB1 LEU 209 H 0.11 0.09 -0.31 -0.55 8.37 7.71 1smsB1 LEU 209 HA 0.12 -0.03 0.30 -0.75 4.35 3.99 1smsB1 LEU 209 HB2 0.21 -0.06 0.04 -0.04 1.64 1.79 1smsB1 LEU 209 HB3 0.11 0.28 0.08 -0.04 1.64 2.07 1smsB1 LEU 209 HG 0.12 0.07 -0.24 -0.04 1.64 1.55 1smsB1 LEU 209 HD13 0.19 -0.03 -0.01 -0.04 0.93 1.04 1smsB1 LEU 209 HD23 0.14 -0.00 -0.04 -0.04 0.89 0.95 1smsB1 ALA 210 H 0.04 0.42 -0.13 -0.55 8.40 8.18 1smsB1 ALA 210 HA 0.06 0.00 0.34 -0.75 4.34 3.99 1smsB1 ALA 210 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 1smsB1 MET 211 H -0.02 0.55 -0.17 -0.55 8.47 8.29 1smsB1 MET 211 HA -0.12 0.03 0.49 -0.75 4.52 4.15 1smsB1 MET 211 HB2 -0.08 -0.01 0.12 -0.04 2.15 2.14 1smsB1 MET 211 HB3 -0.10 0.05 0.27 -0.04 2.03 2.21 1smsB1 MET 211 HG2 -0.36 -0.06 -0.13 -0.04 2.63 2.04 1smsB1 MET 211 HG3 -0.20 -0.03 0.03 -0.04 2.56 2.32 1smsB1 MET 211 HE3 -0.10 -0.03 0.03 -0.04 2.10 1.97 1smsB1 ALA 212 H -0.06 0.54 0.11 -0.55 8.40 8.45 1smsB1 ALA 212 HA -0.15 -0.03 0.31 -0.75 4.34 3.71 1smsB1 ALA 212 HB3 0.07 0.01 0.04 -0.04 1.41 1.49 1smsB1 ASN 213 H -0.01 0.63 -0.34 -0.55 8.53 8.27 1smsB1 ASN 213 HA -0.08 -0.08 0.33 -0.75 4.76 4.18 1smsB1 ASN 213 HB2 0.03 -0.08 -0.01 -0.04 2.88 2.78 1smsB1 ASN 213 HB3 0.01 0.17 0.00 -0.04 2.79 2.93 1smsB1 ASN 213 HD21 -1.40 -0.02 -0.16 -0.04 7.03 5.41 1smsB1 ASN 213 HD22 0.07 0.11 -0.22 -0.04 7.74 7.66 1smsB1 ARG 214 H -0.04 0.48 -0.18 -0.55 8.46 8.17 1smsB1 ARG 214 HA 0.18 -0.03 0.39 -0.75 4.34 4.13 1smsB1 ARG 214 HB2 -0.01 0.32 0.29 -0.04 1.90 2.46 1smsB1 ARG 214 HB3 -0.13 -0.03 0.21 -0.04 1.80 1.81 1smsB1 ARG 214 HG2 -0.07 -0.04 -0.05 -0.04 1.67 1.46 1smsB1 ARG 214 HG3 -0.02 -0.04 0.04 -0.04 1.67 1.62 1smsB1 ARG 214 HD2 -0.11 -0.02 -0.02 -0.04 3.22 3.02 1smsB1 ARG 214 HD3 -0.09 -0.06 -0.03 -0.04 3.22 3.00 1smsB1 ASN 215 H -0.28 0.68 -0.15 -0.55 8.53 8.23 1smsB1 ASN 215 HA -0.26 0.02 0.39 -0.75 4.76 4.16 1smsB1 ASN 215 HB2 -0.69 -0.00 0.15 -0.04 2.88 2.29 1smsB1 ASN 215 HB3 -0.69 -0.03 -0.00 -0.04 2.79 2.03 1smsB1 ASN 215 HD21 -0.92 -0.01 -0.11 -0.04 7.03 5.94 1smsB1 ASN 215 HD22 -1.66 -0.05 -0.18 -0.04 7.74 5.82 1smsB1 ILE 216 H -0.06 0.34 0.09 -0.55 8.25 8.07 1smsB1 ILE 216 HA -0.29 -0.09 0.29 -0.75 4.18 3.34 1smsB1 ILE 216 HB -0.16 0.09 0.07 -0.04 1.89 1.86 1smsB1 ILE 216 HG12 -0.96 -0.08 0.03 -0.04 1.49 0.44 1smsB1 ILE 216 HG13 -0.03 0.14 0.11 -0.04 1.21 1.39 1smsB1 ILE 216 HG23 -0.10 -0.01 -0.21 -0.04 0.93 0.56 1smsB1 ILE 216 HD13 -0.21 -0.03 -0.08 -0.04 0.88 0.52 1smsB1 CYS 217 H -0.34 0.47 -0.37 -0.55 8.50 7.71 1smsB1 CYS 217 HA -0.75 -0.07 0.33 -0.75 4.58 3.34 1smsB1 CYS 217 HB2 -1.01 -0.13 0.09 -0.04 2.97 1.87 1smsB1 CYS 217 HB3 -0.26 0.25 0.12 -0.04 2.97 3.05 1smsB1 ARG 218 H -0.13 0.65 0.00 -0.55 8.46 8.43 1smsB1 ARG 218 HA -0.03 0.12 0.46 -0.75 4.34 4.13 1smsB1 ARG 218 HB2 -0.06 0.09 0.22 -0.04 1.90 2.12 1smsB1 ARG 218 HB3 -0.08 0.04 0.35 -0.04 1.80 2.07 1smsB1 ARG 218 HG2 -0.03 -0.07 -0.21 -0.04 1.67 1.32 1smsB1 ARG 218 HG3 -0.02 -0.04 0.00 -0.04 1.67 1.56 1smsB1 ARG 218 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1smsB1 ARG 218 HD3 -0.07 0.00 0.00 -0.04 3.22 3.11 1smsB1 ASP 219 H -0.05 0.25 -0.06 -0.55 8.40 8.00 1smsB1 ASP 219 HA -0.20 -0.04 0.34 -0.75 4.63 3.98 1smsB1 ASP 219 HB2 -0.02 0.09 0.03 -0.04 2.71 2.76 1smsB1 ASP 219 HB3 -0.24 -0.06 -0.03 -0.04 2.70 2.33 1smsB1 ARG 220 H -0.15 0.72 -0.19 -0.55 8.46 8.28 1smsB1 ARG 220 HA 0.01 -0.13 0.34 -0.75 4.34 3.81 1smsB1 ARG 220 HB2 0.00 0.22 0.06 -0.04 1.90 2.14 1smsB1 ARG 220 HB3 0.16 0.08 -0.01 -0.04 1.80 1.99 1smsB1 ARG 220 HG2 0.43 -0.11 0.02 -0.04 1.67 1.96 1smsB1 ARG 220 HG3 0.25 -0.01 -0.01 -0.04 1.67 1.85 1smsB1 ARG 220 HD2 0.34 0.01 -0.07 -0.04 3.22 3.45 1smsB1 ARG 220 HD3 0.27 0.17 0.02 -0.04 3.22 3.64 1smsB1 GLY 221 H -0.08 1.09 -0.36 -0.55 8.43 8.53 1smsB1 GLY 221 HA2 0.05 0.00 0.57 -0.51 4.01 4.13 1smsB1 GLY 221 HA3 0.02 0.08 0.37 -0.51 4.01 3.97 1smsB1 ALA 222 H -0.08 0.44 0.02 -0.55 8.40 8.24 1smsB1 ALA 222 HA 0.08 -0.00 0.42 -0.75 4.34 4.09 1smsB1 ALA 222 HB3 0.06 0.01 0.10 -0.04 1.41 1.54 1smsB1 TYR 223 H -0.04 0.65 -0.03 -0.55 8.29 8.32 1smsB1 TYR 223 HA 0.42 -0.04 0.30 -0.75 4.56 4.49 1smsB1 TYR 223 HB2 0.09 0.17 0.12 -0.04 3.06 3.40 1smsB1 TYR 223 HB3 0.07 -0.03 -0.03 -0.04 2.98 2.95 1smsB1 TYR 223 HD2 0.20 -0.02 -0.06 -0.04 7.15 7.24 1smsB1 TYR 223 HE2 0.10 -0.01 -0.10 -0.04 6.85 6.80 1smsB1 THR 224 H 0.17 0.59 -0.18 -0.55 8.28 8.31 1smsB1 THR 224 HA 0.00 -0.04 0.31 -0.75 4.39 3.90 1smsB1 THR 224 HB 0.06 0.12 0.06 -0.04 4.32 4.51 1smsB1 THR 224 HG23 0.04 -0.01 0.03 -0.04 1.22 1.23 1smsB1 ASP 225 H 0.08 0.44 -0.48 -0.55 8.40 7.90 1smsB1 ASP 225 HA -0.03 -0.02 0.41 -0.75 4.63 4.24 1smsB1 ASP 225 HB2 0.07 0.39 0.27 -0.04 2.71 3.40 1smsB1 ASP 225 HB3 -0.01 -0.15 0.04 -0.04 2.70 2.54 1smsB1 PHE 226 H 0.15 0.70 -0.04 -0.55 8.34 8.61 1smsB1 PHE 226 HA -0.26 -0.09 0.37 -0.75 4.62 3.89 1smsB1 PHE 226 HB2 -0.48 0.06 0.13 -0.04 3.15 2.82 1smsB1 PHE 226 HB3 -0.21 0.03 0.03 -0.04 3.06 2.87 1smsB1 PHE 226 HD2 -0.90 0.03 -0.14 -0.04 7.28 6.22 1smsB1 PHE 226 HE2 -0.41 0.05 -0.01 -0.04 7.38 6.97 1smsB1 PHE 226 HZ -0.21 -0.05 0.05 -0.04 7.32 7.06 1smsB1 SER 227 H 0.08 0.44 -0.18 -0.55 8.46 8.25 1smsB1 SER 227 HA 0.15 -0.04 0.37 -0.75 4.49 4.21 1smsB1 SER 227 HB2 0.02 0.23 0.14 -0.04 3.95 4.29 1smsB1 SER 227 HB3 0.11 0.09 0.06 -0.04 3.93 4.15 1smsB1 CYS 228 H -0.09 0.45 -0.42 -0.55 8.50 7.89 1smsB1 CYS 228 HA -0.34 0.09 0.66 -0.75 4.58 4.24 1smsB1 CYS 228 HB2 -0.18 0.19 0.30 -0.04 2.97 3.25 1smsB1 CYS 228 HB3 -0.26 -0.03 0.06 -0.04 2.97 2.70 1smsB1 LEU 229 H -0.18 0.81 0.23 -0.55 8.37 8.69 1smsB1 LEU 229 HA -0.08 -0.01 0.33 -0.75 4.35 3.84 1smsB1 LEU 229 HB2 -0.24 0.01 0.05 -0.04 1.64 1.42 1smsB1 LEU 229 HB3 -0.59 0.08 0.12 -0.04 1.64 1.21 1smsB1 LEU 229 HG -0.47 -0.02 -0.17 -0.04 1.64 0.94 1smsB1 LEU 229 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 1smsB1 LEU 229 HD23 -0.44 -0.04 -0.21 -0.04 0.89 0.16 1smsB1 LEU 230 H -0.16 0.36 -0.74 -0.55 8.37 7.29 1smsB1 LEU 230 HA -0.36 0.00 0.65 -0.75 4.35 3.89 1smsB1 LEU 230 HB2 0.05 0.15 0.09 -0.04 1.64 1.89 1smsB1 LEU 230 HB3 0.14 -0.05 -0.06 -0.04 1.64 1.63 1smsB1 LEU 230 HG -0.37 -0.03 -0.08 -0.04 1.64 1.12 1smsB1 LEU 230 HD13 0.47 -0.01 -0.11 -0.04 0.93 1.24 1smsB1 LEU 230 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.86 1smsB1 PHE 231 H 0.14 0.36 -0.09 -0.55 8.34 8.20 1smsB1 PHE 231 HA 0.08 -0.11 0.36 -0.75 4.62 4.20 1smsB1 PHE 231 HB2 0.04 0.15 0.28 -0.04 3.15 3.58 1smsB1 PHE 231 HB3 -0.19 0.10 0.30 -0.04 3.06 3.23 1smsB1 PHE 231 HD2 0.03 -0.00 0.03 -0.04 7.28 7.30 1smsB1 PHE 231 HE2 0.15 0.02 0.02 -0.04 7.38 7.53 1smsB1 PHE 231 HZ 0.15 0.01 0.06 -0.04 7.32 7.49 1smsB1 ALA 232 H 0.10 0.64 -0.25 -0.55 8.40 8.34 1smsB1 ALA 232 HA -0.08 0.08 0.39 -0.75 4.34 3.97 1smsB1 ALA 232 HB3 0.05 -0.01 0.00 -0.04 1.41 1.41 1smsB1 HIS 233 H 0.22 0.57 -0.45 -0.55 8.41 8.20 1smsB1 HIS 233 HA -0.01 0.08 0.63 -0.75 4.63 4.57 1smsB1 HIS 233 HB2 0.04 0.20 0.15 -0.04 3.26 3.61 1smsB1 HIS 233 HB3 0.05 -0.16 0.05 -0.04 3.20 3.10 1smsB1 HIS 233 HD2 0.18 -0.08 0.04 -0.04 6.97 7.05 1smsB1 HIS 233 HE1 -0.05 -0.10 0.06 -0.04 7.75 7.61 1smsB1 LEU 234 H -0.01 0.32 -0.15 -0.55 8.37 7.99 1smsB1 LEU 234 HA 0.05 -0.10 0.43 -0.75 4.35 3.98 1smsB1 LEU 234 HB2 -0.15 0.16 -0.01 -0.04 1.64 1.60 1smsB1 LEU 234 HB3 0.02 -0.09 -0.06 -0.04 1.64 1.48 1smsB1 LEU 234 HG 0.20 -0.08 -0.03 -0.04 1.64 1.68 1smsB1 LEU 234 HD13 0.07 0.02 0.01 -0.04 0.93 0.99 1smsB1 LEU 234 HD23 0.32 -0.02 -0.02 -0.04 0.89 1.12 1smsB1 ARG 235 H 0.01 -0.00 0.15 -0.55 8.46 8.06 1smsB1 ARG 235 HA -0.02 0.16 0.50 -0.75 4.34 4.22 1smsB1 ARG 235 HB2 0.00 -0.12 0.21 -0.04 1.90 1.96 1smsB1 ARG 235 HB3 -0.00 0.01 0.03 -0.04 1.80 1.80 1smsB1 ARG 235 HG2 -0.01 0.03 0.07 -0.04 1.67 1.73 1smsB1 ARG 235 HG3 0.01 -0.00 0.14 -0.04 1.67 1.77 1smsB1 ARG 235 HD2 0.00 0.07 0.11 -0.04 3.22 3.36 1smsB1 ARG 235 HD3 -0.00 -0.02 0.06 -0.04 3.22 3.22 1smsB1 THR 236 H 0.00 0.04 0.03 -0.55 8.28 7.80 1smsB1 THR 236 HA 0.01 0.09 0.55 -0.75 4.39 4.28 1smsB1 THR 236 HB 0.02 -0.05 0.13 -0.04 4.32 4.38 1smsB1 THR 236 HG23 0.02 0.03 -0.06 -0.04 1.22 1.16 1smsB1 LYS 237 H 0.00 0.18 0.18 -0.55 8.42 8.23 1smsB1 LYS 237 HA -0.01 0.11 0.51 -0.75 4.32 4.17 1smsB1 LYS 237 HB2 0.02 -0.04 0.10 -0.04 1.87 1.91 1smsB1 LYS 237 HB3 0.10 0.09 -0.05 -0.04 1.79 1.89 1smsB1 LYS 237 HG2 -0.04 0.02 0.01 -0.04 1.46 1.41 1smsB1 LYS 237 HG3 -0.36 -0.02 0.02 -0.04 1.46 1.06 1smsB1 LYS 237 HD2 -0.17 -0.16 -0.45 -0.04 1.69 0.88 1smsB1 LYS 237 HD3 -0.09 -0.00 -0.00 -0.04 1.68 1.55 1smsB1 LYS 237 HE2 -0.59 0.09 0.02 -0.04 2.99 2.47 1smsB1 LYS 237 HE3 -0.19 0.17 -0.01 -0.04 2.99 2.92 1smsB1 PRO 238 HA 0.09 0.01 0.56 -0.51 4.44 4.59 1smsB1 PRO 238 HB2 0.08 -0.00 -0.07 -0.04 2.28 2.24 1smsB1 PRO 238 HB3 0.14 -0.06 0.01 -0.04 2.02 2.06 1smsB1 PRO 238 HG2 0.27 0.08 0.05 -0.04 2.03 2.39 1smsB1 PRO 238 HG3 0.34 0.07 -0.05 -0.04 2.03 2.35 1smsB1 PRO 238 HD2 0.34 0.20 0.18 -0.04 3.68 4.36 1smsB1 PRO 238 HD3 0.25 0.06 0.11 -0.04 3.65 4.03 1smsB1 ASN 239 H 0.08 0.08 0.15 -0.55 8.53 8.30 1smsB1 ASN 239 HA 0.11 0.16 0.41 -0.75 4.76 4.69 1smsB1 ASN 239 HB2 0.22 0.08 0.18 -0.04 2.88 3.32 1smsB1 ASN 239 HB3 0.09 -0.10 0.17 -0.04 2.79 2.91 1smsB1 ASN 239 HD21 0.35 0.04 0.03 -0.04 7.03 7.41 1smsB1 ASN 239 HD22 0.57 0.04 0.05 -0.04 7.74 8.36 1smsB1 PRO 240 HA 0.06 0.19 0.44 -0.51 4.44 4.62 1smsB1 PRO 240 HB2 0.07 -0.07 0.08 -0.04 2.28 2.32 1smsB1 PRO 240 HB3 0.06 0.08 0.17 -0.04 2.02 2.29 1smsB1 PRO 240 HG2 0.07 0.00 0.14 -0.04 2.03 2.20 1smsB1 PRO 240 HG3 0.09 0.25 0.19 -0.04 2.03 2.52 1smsB1 PRO 240 HD2 0.10 0.00 0.24 -0.04 3.68 3.98 1smsB1 PRO 240 HD3 0.09 0.19 0.22 -0.04 3.65 4.11 1smsB1 LYS 241 H 0.12 0.05 -0.49 -0.55 8.42 7.55 1smsB1 LYS 241 HA 0.10 0.07 0.35 -0.75 4.32 4.08 1smsB1 LYS 241 HB2 0.28 -0.03 0.06 -0.04 1.87 2.14 1smsB1 LYS 241 HB3 0.21 0.03 -0.05 -0.04 1.79 1.94 1smsB1 LYS 241 HG2 0.41 0.03 -0.00 -0.04 1.46 1.86 1smsB1 LYS 241 HG3 0.22 -0.00 0.03 -0.04 1.46 1.67 1smsB1 LYS 241 HD2 0.20 0.00 0.02 -0.04 1.69 1.86 1smsB1 LYS 241 HD3 0.16 0.03 0.00 -0.04 1.68 1.83 1smsB1 LYS 241 HE2 0.11 -0.12 -0.09 -0.04 2.99 2.85 1smsB1 LYS 241 HE3 0.10 0.04 -0.02 -0.04 2.99 3.07 1smsB1 ILE 242 H -0.06 0.23 -0.10 -0.55 8.25 7.78 1smsB1 ILE 242 HA 0.30 -0.02 0.34 -0.75 4.18 4.04 1smsB1 ILE 242 HB -0.05 0.13 0.00 -0.04 1.89 1.94 1smsB1 ILE 242 HG12 -0.49 0.01 -0.00 -0.04 1.49 0.96 1smsB1 ILE 242 HG13 -0.74 -0.07 0.05 -0.04 1.21 0.41 1smsB1 ILE 242 HG23 0.10 0.00 -0.13 -0.04 0.93 0.85 1smsB1 ILE 242 HD13 -0.30 -0.01 0.03 -0.04 0.88 0.55 1smsB1 ILE 243 H -0.03 0.36 -0.40 -0.55 8.25 7.63 1smsB1 ILE 243 HA -0.25 -0.02 0.30 -0.75 4.18 3.46 1smsB1 ILE 243 HB -0.07 0.16 0.09 -0.04 1.89 2.02 1smsB1 ILE 243 HG12 0.01 -0.16 -0.08 -0.04 1.49 1.21 1smsB1 ILE 243 HG13 0.03 -0.02 -0.21 -0.04 1.21 0.97 1smsB1 ILE 243 HG23 -0.31 0.00 -0.04 -0.04 0.93 0.55 1smsB1 ILE 243 HD13 0.17 0.07 0.02 -0.04 0.88 1.10 1smsB1 GLU 244 H -0.09 0.48 -0.32 -0.55 8.60 8.13 1smsB1 GLU 244 HA -0.21 0.02 0.39 -0.75 4.29 3.74 1smsB1 GLU 244 HB2 -0.10 0.07 0.11 -0.04 2.09 2.13 1smsB1 GLU 244 HB3 -0.10 0.08 0.24 -0.04 1.99 2.17 1smsB1 GLU 244 HG2 -0.37 -0.06 -0.16 -0.04 2.34 1.70 1smsB1 GLU 244 HG3 -0.37 -0.07 -0.04 -0.04 2.34 1.82 1smsB1 LYS 245 H -0.14 0.41 0.09 -0.55 8.42 8.21 1smsB1 LYS 245 HA -0.20 -0.05 0.31 -0.75 4.32 3.62 1smsB1 LYS 245 HB2 -0.21 0.09 0.10 -0.04 1.87 1.81 1smsB1 LYS 245 HB3 -0.09 -0.01 -0.05 -0.04 1.79 1.60 1smsB1 LYS 245 HG2 -0.32 -0.04 0.06 -0.04 1.46 1.12 1smsB1 LYS 245 HG3 -0.68 0.03 0.01 -0.04 1.46 0.79 1smsB1 LYS 245 HD2 -1.20 -0.01 -0.01 -0.04 1.69 0.44 1smsB1 LYS 245 HD3 -1.47 0.02 -0.01 -0.04 1.68 0.17 1smsB1 LYS 245 HE2 -0.19 -0.01 -0.00 -0.04 2.99 2.75 1smsB1 LYS 245 HE3 -0.18 -0.00 -0.01 -0.04 2.99 2.75 1smsB1 ILE 246 H -0.42 0.45 -0.54 -0.55 8.25 7.19 1smsB1 ILE 246 HA -0.73 -0.03 0.37 -0.75 4.18 3.04 1smsB1 ILE 246 HB -0.51 0.21 0.16 -0.04 1.89 1.71 1smsB1 ILE 246 HG12 -2.51 -0.09 0.02 -0.04 1.49 -1.14 1smsB1 ILE 246 HG13 -0.78 0.41 0.07 -0.04 1.21 0.87 1smsB1 ILE 246 HG23 -0.55 -0.04 -0.10 -0.04 0.93 0.21 1smsB1 ILE 246 HD13 -0.52 -0.04 0.02 -0.04 0.88 0.30 1smsB1 ILE 247 H -0.32 0.48 0.12 -0.55 8.25 7.99 1smsB1 ILE 247 HA -0.26 -0.04 0.36 -0.75 4.18 3.49 1smsB1 ILE 247 HB -0.21 0.08 0.11 -0.04 1.89 1.82 1smsB1 ILE 247 HG12 -0.25 0.05 -0.07 -0.04 1.49 1.18 1smsB1 ILE 247 HG13 -0.29 -0.08 -0.00 -0.04 1.21 0.79 1smsB1 ILE 247 HG23 -0.10 -0.01 -0.11 -0.04 0.93 0.67 1smsB1 ILE 247 HD13 -0.49 -0.01 0.05 -0.04 0.88 0.39 1smsB1 THR 248 H -0.21 0.75 -0.31 -0.55 8.28 7.97 1smsB1 THR 248 HA 0.00 -0.05 0.34 -0.75 4.39 3.93 1smsB1 THR 248 HB -0.15 0.09 0.06 -0.04 4.32 4.28 1smsB1 THR 248 HG23 -0.12 -0.02 -0.11 -0.04 1.22 0.93 1smsB1 GLU 249 H -0.03 1.10 0.06 -0.55 8.60 9.19 1smsB1 GLU 249 HA 0.06 -0.08 0.36 -0.75 4.29 3.89 1smsB1 GLU 249 HB2 0.40 0.23 0.24 -0.04 2.09 2.92 1smsB1 GLU 249 HB3 0.48 -0.08 0.00 -0.04 1.99 2.35 1smsB1 GLU 249 HG2 0.16 -0.09 0.04 -0.04 2.34 2.42 1smsB1 GLU 249 HG3 0.15 0.06 0.07 -0.04 2.34 2.57 1smsB1 ALA 250 H -0.21 0.64 -0.13 -0.55 8.40 8.16 1smsB1 ALA 250 HA -0.63 -0.04 0.36 -0.75 4.34 3.27 1smsB1 ALA 250 HB3 -0.90 0.02 0.03 -0.04 1.41 0.51 1smsB1 VAL 251 H -0.20 0.75 -0.13 -0.55 8.24 8.11 1smsB1 VAL 251 HA -0.23 -0.05 0.35 -0.75 4.13 3.44 1smsB1 VAL 251 HB -0.06 0.21 0.22 -0.04 2.12 2.46 1smsB1 VAL 251 HG13 -0.48 -0.04 -0.16 -0.04 0.97 0.25 1smsB1 VAL 251 HG23 -0.06 0.11 0.01 -0.04 0.95 0.96 1smsB1 GLU 252 H -0.05 0.51 -0.07 -0.55 8.60 8.44 1smsB1 GLU 252 HA -0.04 -0.05 0.36 -0.75 4.29 3.81 1smsB1 GLU 252 HB2 0.02 0.16 0.14 -0.04 2.09 2.37 1smsB1 GLU 252 HB3 0.04 -0.05 -0.03 -0.04 1.99 1.91 1smsB1 GLU 252 HG2 0.05 -0.03 0.00 -0.04 2.34 2.32 1smsB1 GLU 252 HG3 0.02 -0.05 0.01 -0.04 2.34 2.27 1smsB1 ILE 253 H 0.03 0.63 -0.06 -0.55 8.25 8.30 1smsB1 ILE 253 HA 0.12 -0.05 0.33 -0.75 4.18 3.83 1smsB1 ILE 253 HB 0.33 0.06 0.10 -0.04 1.89 2.34 1smsB1 ILE 253 HG12 0.14 -0.08 -0.01 -0.04 1.49 1.49 1smsB1 ILE 253 HG13 0.11 0.22 0.07 -0.04 1.21 1.57 1smsB1 ILE 253 HG23 0.17 -0.04 -0.19 -0.04 0.93 0.83 1smsB1 ILE 253 HD13 0.21 -0.00 -0.05 -0.04 0.88 1.00 1smsB1 GLU 254 H 0.04 0.73 -0.24 -0.55 8.60 8.59 1smsB1 GLU 254 HA 0.10 -0.12 0.36 -0.75 4.29 3.88 1smsB1 GLU 254 HB2 -0.08 -0.02 0.01 -0.04 2.09 1.97 1smsB1 GLU 254 HB3 -0.10 0.38 0.23 -0.04 1.99 2.45 1smsB1 GLU 254 HG2 -0.06 0.08 -0.03 -0.04 2.34 2.29 1smsB1 GLU 254 HG3 0.04 0.00 -0.20 -0.04 2.34 2.14 1smsB1 LYS 255 H -0.07 0.53 -0.04 -0.55 8.42 8.29 1smsB1 LYS 255 HA 0.03 -0.08 0.32 -0.75 4.32 3.84 1smsB1 LYS 255 HB2 -0.12 0.10 0.15 -0.04 1.87 1.96 1smsB1 LYS 255 HB3 -0.49 -0.08 -0.01 -0.04 1.79 1.17 1smsB1 LYS 255 HG2 -0.41 -0.09 0.03 -0.04 1.46 0.95 1smsB1 LYS 255 HG3 -0.20 0.31 0.07 -0.04 1.46 1.59 1smsB1 LYS 255 HD2 -0.15 0.00 -0.02 -0.04 1.69 1.48 1smsB1 LYS 255 HD3 -0.88 -0.07 -0.01 -0.04 1.68 0.68 1smsB1 LYS 255 HE2 -0.23 0.18 0.05 -0.04 2.99 2.95 1smsB1 LYS 255 HE3 -0.24 -0.01 -0.13 -0.04 2.99 2.57 1smsB1 GLU 256 H 0.01 0.48 -0.08 -0.55 8.60 8.47 1smsB1 GLU 256 HA 0.03 -0.03 0.32 -0.75 4.29 3.85 1smsB1 GLU 256 HB2 -0.01 0.21 0.07 -0.04 2.09 2.32 1smsB1 GLU 256 HB3 -0.07 -0.13 -0.00 -0.04 1.99 1.75 1smsB1 GLU 256 HG2 0.05 -0.07 0.04 -0.04 2.34 2.32 1smsB1 GLU 256 HG3 0.06 0.38 0.09 -0.04 2.34 2.83 1smsB1 TYR 257 H 0.06 0.52 -0.36 -0.55 8.29 7.96 1smsB1 TYR 257 HA -0.23 -0.16 0.51 -0.75 4.56 3.92 1smsB1 TYR 257 HB2 -0.84 0.29 0.21 -0.04 3.06 2.68 1smsB1 TYR 257 HB3 -0.66 -0.09 0.03 -0.04 2.98 2.21 1smsB1 TYR 257 HD2 -0.23 0.16 0.09 -0.04 7.15 7.13 1smsB1 TYR 257 HE2 -0.17 0.05 -0.04 -0.04 6.85 6.65 1smsB1 TYR 258 H -0.22 0.87 0.08 -0.55 8.29 8.47 1smsB1 TYR 258 HA 0.08 0.60 0.70 -0.75 4.56 5.19 1smsB1 TYR 258 HB2 0.09 -0.01 0.04 -0.04 3.06 3.14 1smsB1 TYR 258 HB3 0.09 -0.04 0.10 -0.04 2.98 3.09 1smsB1 TYR 258 HD2 0.03 0.10 -0.06 -0.04 7.15 7.19 1smsB1 TYR 258 HE2 -0.07 -0.03 -0.09 -0.04 6.85 6.62 1smsB1 SER 259 H 0.08 0.23 -0.29 -0.55 8.46 7.93 1smsB1 SER 259 HA 0.10 0.14 0.75 -0.75 4.49 4.73 1smsB1 SER 259 HB2 0.08 0.03 -0.04 -0.04 3.95 3.98 1smsB1 SER 259 HB3 0.08 -0.02 0.05 -0.04 3.93 4.00 1smsB1 ASN 260 H -0.01 0.18 -0.20 -0.55 8.53 7.96 1smsB1 ASN 260 HA -0.02 0.19 0.90 -0.75 4.76 5.07 1smsB1 ASN 260 HB2 -0.07 -0.01 0.02 -0.04 2.88 2.79 1smsB1 ASN 260 HB3 -0.14 -0.14 0.21 -0.04 2.79 2.67 1smsB1 ASN 260 HD21 -0.09 0.01 0.04 -0.04 7.03 6.94 1smsB1 ASN 260 HD22 -0.08 0.01 0.01 -0.04 7.74 7.63 1smsB1 SER 261 H -0.15 0.01 0.17 -0.55 8.46 7.94 1smsB1 SER 261 HA -0.08 0.05 0.46 -0.75 4.49 4.16 1smsB1 SER 261 HB2 -0.22 -0.09 0.21 -0.04 3.95 3.81 1smsB1 SER 261 HB3 -0.17 -0.00 0.36 -0.04 3.93 4.08 1smsB1 LEU 262 H -0.06 0.18 0.17 -0.55 8.37 8.12 1smsB1 LEU 262 HA -0.00 0.19 0.78 -0.75 4.35 4.56 1smsB1 LEU 262 HB2 -0.14 -0.03 0.04 -0.04 1.64 1.47 1smsB1 LEU 262 HB3 -0.71 -0.05 -0.02 -0.04 1.64 0.82 1smsB1 LEU 262 HG -0.13 -0.04 0.04 -0.04 1.64 1.46 1smsB1 LEU 262 HD13 -0.40 0.04 -0.13 -0.04 0.93 0.39 1smsB1 LEU 262 HD23 -0.13 -0.01 -0.34 -0.04 0.89 0.37 1smsB1 PRO 263 HA 0.16 0.18 0.37 -0.51 4.44 4.65 1smsB1 PRO 263 HB2 0.40 -0.10 0.16 -0.04 2.28 2.70 1smsB1 PRO 263 HB3 0.19 -0.28 0.19 -0.04 2.02 2.08 1smsB1 PRO 263 HG2 0.28 0.01 0.02 -0.04 2.03 2.29 1smsB1 PRO 263 HG3 0.16 0.15 0.12 -0.04 2.03 2.42 1smsB1 PRO 263 HD2 0.26 0.05 0.16 -0.04 3.68 4.10 1smsB1 PRO 263 HD3 0.11 0.46 0.36 -0.04 3.65 4.54 1smsB1 VAL 264 H 0.17 0.08 0.09 -0.55 8.24 8.03 1smsB1 VAL 264 HA -0.03 0.03 0.32 -0.75 4.13 3.70 1smsB1 VAL 264 HB 0.12 0.52 0.50 -0.04 2.12 3.22 1smsB1 VAL 264 HG13 -0.11 -0.03 -0.01 -0.04 0.97 0.79 1smsB1 VAL 264 HG23 0.07 0.01 -0.20 -0.04 0.95 0.79 1smsB1 GLU 265 H 0.10 0.06 -1.27 -0.55 8.60 6.94 1smsB1 GLU 265 HA -0.01 0.29 0.81 -0.75 4.29 4.63 1smsB1 GLU 265 HB2 0.04 0.10 0.09 -0.04 2.09 2.28 1smsB1 GLU 265 HB3 0.06 -0.05 0.12 -0.04 1.99 2.08 1smsB1 GLU 265 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 1smsB1 GLU 265 HG3 0.02 -0.01 -0.16 -0.04 2.34 2.15 1smsB1 LYS 266 H 0.08 0.07 0.08 -0.55 8.42 8.10 1smsB1 LYS 266 HA 0.03 0.21 0.47 -0.75 4.32 4.27 1smsB1 LYS 266 HB2 0.12 -0.06 0.03 -0.04 1.87 1.92 1smsB1 LYS 266 HB3 0.07 0.02 0.10 -0.04 1.79 1.93 1smsB1 LYS 266 HG2 0.05 0.07 0.03 -0.04 1.46 1.56 1smsB1 LYS 266 HG3 0.07 -0.03 0.10 -0.04 1.46 1.57 1smsB1 LYS 266 HD2 0.09 -0.02 0.04 -0.04 1.69 1.76 1smsB1 LYS 266 HD3 0.06 0.00 0.03 -0.04 1.68 1.73 1smsB1 LYS 266 HE2 0.06 0.08 0.04 -0.04 2.99 3.13 1smsB1 LYS 266 HE3 0.05 0.03 0.03 -0.04 2.99 3.06 1smsB1 PHE 267 H 0.12 -0.20 -0.28 -0.55 8.34 7.43 1smsB1 PHE 267 HA -0.13 0.02 0.41 -0.75 4.62 4.17 1smsB1 PHE 267 HB2 -0.55 -0.20 0.08 -0.04 3.15 2.45 1smsB1 PHE 267 HB3 -0.40 0.01 0.00 -0.04 3.06 2.63 1smsB1 PHE 267 HD2 -0.48 -0.06 -0.07 -0.04 7.28 6.64 1smsB1 PHE 267 HE2 0.09 0.06 -0.06 -0.04 7.38 7.44 1smsB1 PHE 267 HZ 0.17 0.05 -0.10 -0.04 7.32 7.39 1smsB1 GLY 268 H -0.11 -0.02 -0.51 -0.55 8.43 7.24 1smsB1 GLY 268 HA2 -0.12 0.08 0.13 -0.51 4.01 3.60 1smsB1 GLY 268 HA3 -0.21 0.21 0.88 -0.51 4.01 4.38 1smsB1 MET 269 H -0.20 0.41 0.23 -0.55 8.47 8.38 1smsB1 MET 269 HA -0.27 0.21 0.84 -0.75 4.52 4.54 1smsB1 MET 269 HB2 -0.65 -0.06 -0.18 -0.04 2.15 1.21 1smsB1 MET 269 HB3 -0.32 -0.09 -0.11 -0.04 2.03 1.47 1smsB1 MET 269 HG2 -1.10 0.16 -0.00 -0.04 2.63 1.65 1smsB1 MET 269 HG3 -0.68 -0.02 -0.05 -0.04 2.56 1.78 1smsB1 MET 269 HE3 0.02 0.02 -0.02 -0.04 2.10 2.08 1smsB1 ASP 270 H -0.11 0.21 0.11 -0.55 8.40 8.06 1smsB1 ASP 270 HA -0.04 0.17 0.61 -0.75 4.63 4.62 1smsB1 ASP 270 HB2 -0.00 -0.02 0.25 -0.04 2.71 2.90 1smsB1 ASP 270 HB3 -0.01 0.01 0.15 -0.04 2.70 2.81 1smsB1 LEU 271 H -0.03 0.54 0.11 -0.55 8.37 8.45 1smsB1 LEU 271 HA 0.04 -0.01 0.30 -0.75 4.35 3.92 1smsB1 LEU 271 HB2 0.04 0.13 0.08 -0.04 1.64 1.85 1smsB1 LEU 271 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.62 1smsB1 LEU 271 HG -0.01 -0.04 -0.33 -0.04 1.64 1.22 1smsB1 LEU 271 HD13 0.28 0.02 -0.07 -0.04 0.93 1.11 1smsB1 LEU 271 HD23 0.02 0.03 -0.06 -0.04 0.89 0.83 1smsB1 LYS 272 H -0.02 0.12 -0.32 -0.55 8.42 7.64 1smsB1 LYS 272 HA -0.05 0.03 0.35 -0.75 4.32 3.89 1smsB1 LYS 272 HB2 -0.04 -0.02 0.09 -0.04 1.87 1.86 1smsB1 LYS 272 HB3 -0.01 0.06 0.01 -0.04 1.79 1.81 1smsB1 LYS 272 HG2 -0.01 0.01 0.05 -0.04 1.46 1.48 1smsB1 LYS 272 HG3 -0.06 -0.01 0.06 -0.04 1.46 1.41 1smsB1 LYS 272 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1smsB1 LYS 272 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1smsB1 LYS 272 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 1smsB1 LYS 272 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1smsB1 SER 273 H 0.06 0.78 -0.31 -0.55 8.46 8.44 1smsB1 SER 273 HA 0.02 0.12 0.55 -0.75 4.49 4.43 1smsB1 SER 273 HB2 0.32 0.01 -0.03 -0.04 3.95 4.21 1smsB1 SER 273 HB3 0.10 0.05 0.08 -0.04 3.93 4.12 1smsB1 ILE 274 H 0.15 0.16 -0.07 -0.55 8.25 7.93 1smsB1 ILE 274 HA 0.37 0.04 0.38 -0.75 4.18 4.22 1smsB1 ILE 274 HB 0.07 0.09 0.09 -0.04 1.89 2.10 1smsB1 ILE 274 HG12 -0.03 -0.04 -0.05 -0.04 1.49 1.33 1smsB1 ILE 274 HG13 -0.22 0.02 -0.04 -0.04 1.21 0.93 1smsB1 ILE 274 HG23 -0.25 0.00 -0.07 -0.04 0.93 0.57 1smsB1 ILE 274 HD13 -0.11 -0.00 -0.11 -0.04 0.88 0.62 1smsB1 HIS 275 H 0.26 0.63 -0.17 -0.55 8.41 8.58 1smsB1 HIS 275 HA 0.04 -0.02 0.27 -0.75 4.63 4.17 1smsB1 HIS 275 HB2 0.03 0.05 0.02 -0.04 3.26 3.33 1smsB1 HIS 275 HB3 0.01 0.04 -0.12 -0.04 3.20 3.10 1smsB1 HIS 275 HD2 0.09 0.01 -0.10 -0.04 6.97 6.92 1smsB1 HIS 275 HE1 0.04 0.01 -0.06 -0.04 7.75 7.70 1smsB1 THR 276 H 0.10 0.28 -0.52 -0.55 8.28 7.59 1smsB1 THR 276 HA 0.01 0.04 0.56 -0.75 4.39 4.25 1smsB1 THR 276 HB -0.02 -0.08 0.04 -0.04 4.32 4.21 1smsB1 THR 276 HG23 0.02 0.03 0.06 -0.04 1.22 1.29 1smsB1 TYR 277 H 0.06 0.75 0.12 -0.55 8.29 8.68 1smsB1 TYR 277 HA -0.14 -0.02 0.36 -0.75 4.56 4.01 1smsB1 TYR 277 HB2 -0.55 0.01 0.12 -0.04 3.06 2.60 1smsB1 TYR 277 HB3 0.07 0.04 0.15 -0.04 2.98 3.20 1smsB1 TYR 277 HD2 -0.10 -0.02 -0.01 -0.04 7.15 6.98 1smsB1 TYR 277 HE2 0.13 0.07 0.00 -0.04 6.85 7.01 1smsB1 ILE 278 H 0.03 0.68 -0.13 -0.55 8.25 8.28 1smsB1 ILE 278 HA -0.20 0.00 0.32 -0.75 4.18 3.54 1smsB1 ILE 278 HB -0.13 0.18 0.03 -0.04 1.89 1.93 1smsB1 ILE 278 HG12 -0.00 -0.08 -0.03 -0.04 1.49 1.33 1smsB1 ILE 278 HG13 0.05 0.12 -0.02 -0.04 1.21 1.32 1smsB1 ILE 278 HG23 -0.19 0.01 -0.10 -0.04 0.93 0.61 1smsB1 ILE 278 HD13 0.04 -0.02 -0.13 -0.04 0.88 0.73 1smsB1 GLU 279 H -0.15 0.32 -0.50 -0.55 8.60 7.72 1smsB1 GLU 279 HA -0.43 -0.04 0.32 -0.75 4.29 3.39 1smsB1 GLU 279 HB2 -0.02 0.21 0.14 -0.04 2.09 2.38 1smsB1 GLU 279 HB3 -0.06 -0.21 0.06 -0.04 1.99 1.75 1smsB1 GLU 279 HG2 -0.46 -0.06 0.08 -0.04 2.34 1.86 1smsB1 GLU 279 HG3 -0.12 0.16 0.29 -0.04 2.34 2.63 1smsB1 PHE 280 H 0.04 0.44 -0.17 -0.55 8.34 8.10 1smsB1 PHE 280 HA -0.03 -0.08 0.29 -0.75 4.62 4.04 1smsB1 PHE 280 HB2 -0.05 -0.05 -0.04 -0.04 3.15 2.96 1smsB1 PHE 280 HB3 -0.31 0.14 0.22 -0.04 3.06 3.07 1smsB1 PHE 280 HD2 0.00 0.03 -0.13 -0.04 7.28 7.13 1smsB1 PHE 280 HE2 0.09 0.04 -0.05 -0.04 7.38 7.42 1smsB1 PHE 280 HZ 0.06 0.03 -0.04 -0.04 7.32 7.34 1smsB1 VAL 281 H -0.32 0.43 -0.01 -0.55 8.24 7.80 1smsB1 VAL 281 HA -0.34 -0.01 0.30 -0.75 4.13 3.33 1smsB1 VAL 281 HB -0.24 0.05 0.11 -0.04 2.12 2.00 1smsB1 VAL 281 HG13 -0.09 0.03 -0.13 -0.04 0.97 0.74 1smsB1 VAL 281 HG23 -0.58 0.06 0.01 -0.04 0.95 0.41 1smsB1 ALA 282 H -0.17 0.51 -0.20 -0.55 8.40 8.00 1smsB1 ALA 282 HA -0.11 0.00 0.27 -0.75 4.34 3.75 1smsB1 ALA 282 HB3 -0.01 0.02 0.05 -0.04 1.41 1.44 1smsB1 ASP 283 H -0.02 0.63 -0.05 -0.55 8.40 8.41 1smsB1 ASP 283 HA 0.01 -0.01 0.56 -0.75 4.63 4.43 1smsB1 ASP 283 HB2 -0.03 0.26 0.27 -0.04 2.71 3.17 1smsB1 ASP 283 HB3 -0.02 0.01 0.05 -0.04 2.70 2.71 1smsB1 GLY 284 H -0.28 0.53 0.05 -0.55 8.43 8.19 1smsB1 GLY 284 HA2 -0.11 -0.03 0.37 -0.51 4.01 3.73 1smsB1 GLY 284 HA3 -0.23 0.06 0.31 -0.51 4.01 3.64 1smsB1 LEU 285 H -0.09 0.33 -0.70 -0.55 8.37 7.37 1smsB1 LEU 285 HA 0.05 0.04 0.49 -0.75 4.35 4.18 1smsB1 LEU 285 HB2 -0.04 0.01 -0.10 -0.04 1.64 1.47 1smsB1 LEU 285 HB3 -0.06 0.15 0.04 -0.04 1.64 1.73 1smsB1 LEU 285 HG 0.22 0.01 -0.13 -0.04 1.64 1.69 1smsB1 LEU 285 HD13 0.10 -0.01 -0.09 -0.04 0.93 0.89 1smsB1 LEU 285 HD23 -0.10 -0.03 -0.16 -0.04 0.89 0.56 1smsB1 LEU 286 H -0.02 0.37 0.05 -0.55 8.37 8.22 1smsB1 LEU 286 HA -0.05 0.00 0.36 -0.75 4.35 3.91 1smsB1 LEU 286 HB2 -0.02 -0.06 0.33 -0.04 1.64 1.84 1smsB1 LEU 286 HB3 -0.01 0.12 -0.22 -0.04 1.64 1.49 1smsB1 LEU 286 HG -0.07 -0.13 -0.06 -0.04 1.64 1.34 1smsB1 LEU 286 HD13 -0.11 -0.00 -0.11 -0.04 0.93 0.66 1smsB1 LEU 286 HD23 -0.13 0.01 -0.07 -0.04 0.89 0.66 1smsB1 GLN 287 H 0.01 0.60 -0.13 -0.55 8.47 8.41 1smsB1 GLN 287 HA 0.04 0.13 0.51 -0.75 4.36 4.29 1smsB1 GLN 287 HB2 -0.00 0.11 0.12 -0.04 2.15 2.34 1smsB1 GLN 287 HB3 0.01 -0.05 -0.00 -0.04 2.02 1.93 1smsB1 GLN 287 HG2 0.01 -0.06 0.02 -0.04 2.40 2.33 1smsB1 GLN 287 HG3 0.01 0.05 -0.01 -0.04 2.39 2.39 1smsB1 GLN 287 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1smsB1 GLN 287 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1smsB1 GLY 288 H 0.04 0.39 -0.26 -0.55 8.43 8.05 1smsB1 GLY 288 HA2 -0.03 -0.03 0.30 -0.51 4.01 3.74 1smsB1 GLY 288 HA3 -0.06 0.04 0.33 -0.51 4.01 3.81 1smsB1 PHE 289 H 0.17 0.28 -1.17 -0.55 8.34 7.06 1smsB1 PHE 289 HA 0.07 0.11 0.71 -0.75 4.62 4.76 1smsB1 PHE 289 HB2 -0.17 0.13 -0.07 -0.04 3.15 3.00 1smsB1 PHE 289 HB3 -0.34 -0.07 0.12 -0.04 3.06 2.73 1smsB1 PHE 289 HD2 -1.30 0.31 -0.06 -0.04 7.28 6.19 1smsB1 PHE 289 HE2 -0.36 -0.05 -0.08 -0.04 7.38 6.85 1smsB1 PHE 289 HZ -0.17 -0.03 -0.04 -0.04 7.32 7.04 1smsB1 GLY 290 H 0.11 0.59 0.18 -0.55 8.43 8.76 1smsB1 GLY 290 HA2 0.08 -0.04 0.40 -0.51 4.01 3.94 1smsB1 GLY 290 HA3 0.14 0.01 0.45 -0.51 4.01 4.10 1smsB1 ASN 291 H 0.07 0.25 0.15 -0.55 8.53 8.46 1smsB1 ASN 291 HA 0.05 -0.02 0.62 -0.75 4.76 4.66 1smsB1 ASN 291 HB2 0.05 0.11 -0.32 -0.04 2.88 2.68 1smsB1 ASN 291 HB3 0.00 -0.08 -0.15 -0.04 2.79 2.53 1smsB1 ASN 291 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.98 1smsB1 ASN 291 HD22 -0.04 -0.00 -0.10 -0.04 7.74 7.55 1smsB1 GLU 292 H 0.03 0.08 0.06 -0.55 8.60 8.23 1smsB1 GLU 292 HA 0.02 0.00 0.40 -0.75 4.29 3.96 1smsB1 GLU 292 HB2 0.03 0.01 0.05 -0.04 2.09 2.14 1smsB1 GLU 292 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 1smsB1 GLU 292 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 1smsB1 GLU 292 HG3 0.03 -0.03 0.08 -0.04 2.34 2.37 1smsB1 LYS 293 H 0.01 0.06 0.14 -0.55 8.42 8.07 1smsB1 LYS 293 HA 0.02 0.03 0.37 -0.75 4.32 3.99 1smsB1 LYS 293 HB2 0.01 0.04 0.05 -0.04 1.87 1.93 1smsB1 LYS 293 HB3 0.02 -0.14 0.02 -0.04 1.79 1.66 1smsB1 LYS 293 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.40 1smsB1 LYS 293 HG3 0.01 0.01 0.09 -0.04 1.46 1.53 1smsB1 LYS 293 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 1smsB1 LYS 293 HD3 0.02 0.02 0.01 -0.04 1.68 1.68 1smsB1 LYS 293 HE2 0.05 0.06 -0.02 -0.04 2.99 3.04 1smsB1 LYS 293 HE3 0.04 -0.08 -0.01 -0.04 2.99 2.90 1smsB1 TYR 294 H 0.05 -0.03 0.14 -0.55 8.29 7.89 1smsB1 TYR 294 HA -0.15 0.30 0.94 -0.75 4.56 4.89 1smsB1 TYR 294 HB2 -0.26 0.12 -0.01 -0.04 3.06 2.86 1smsB1 TYR 294 HB3 -0.61 -0.21 0.19 -0.04 2.98 2.30 1smsB1 TYR 294 HD2 -1.23 -0.01 -0.05 -0.04 7.15 5.82 1smsB1 TYR 294 HE2 -0.15 -0.01 -0.06 -0.04 6.85 6.60 1smsB1 TYR 295 H -0.20 0.11 0.14 -0.55 8.29 7.79 1smsB1 TYR 295 HA -0.06 0.11 0.34 -0.75 4.56 4.20 1smsB1 TYR 295 HB2 0.06 -0.03 0.09 -0.04 3.06 3.13 1smsB1 TYR 295 HB3 0.05 0.05 0.04 -0.04 2.98 3.08 1smsB1 TYR 295 HD2 0.09 0.06 0.07 -0.04 7.15 7.33 1smsB1 TYR 295 HE2 0.07 0.03 -0.04 -0.04 6.85 6.86 1smsB1 ASN 296 H 0.08 -0.07 -0.32 -0.55 8.53 7.67 1smsB1 ASN 296 HA 0.05 -0.02 0.21 -0.75 4.76 4.25 1smsB1 ASN 296 HB2 -0.01 0.27 0.02 -0.04 2.88 3.12 1smsB1 ASN 296 HB3 0.01 -0.03 0.21 -0.04 2.79 2.94 1smsB1 ASN 296 HD21 -0.07 -0.04 -0.11 -0.04 7.03 6.77 1smsB1 ASN 296 HD22 -0.09 0.05 -0.15 -0.04 7.74 7.51 1smsB1 ALA 297 H 0.16 -0.11 -0.30 -0.55 8.40 7.60 1smsB1 ALA 297 HA 0.07 0.14 0.31 -0.75 4.34 4.11 1smsB1 ALA 297 HB3 0.13 -0.03 -0.10 -0.04 1.41 1.37 1smsB1 VAL 298 H -0.00 0.24 0.05 -0.55 8.24 7.98 1smsB1 VAL 298 HA -0.02 0.10 0.68 -0.75 4.13 4.14 1smsB1 VAL 298 HB -0.01 0.10 -0.10 -0.04 2.12 2.08 1smsB1 VAL 298 HG13 -0.04 -0.01 -0.03 -0.04 0.97 0.85 1smsB1 VAL 298 HG23 -0.09 0.02 -0.16 -0.04 0.95 0.68 1smsB1 ASN 299 H -0.58 0.13 0.05 -0.55 8.53 7.58 1smsB1 ASN 299 HA -0.58 0.01 0.36 -0.75 4.76 3.80 1smsB1 ASN 299 HB2 -0.98 -0.01 0.13 -0.04 2.88 1.98 1smsB1 ASN 299 HB3 -0.35 0.02 0.08 -0.04 2.79 2.50 1smsB1 ASN 299 HD21 0.07 -0.02 0.05 -0.04 7.03 7.09 1smsB1 ASN 299 HD22 -0.15 -0.01 0.04 -0.04 7.74 7.57 1smsB1 PRO 300 HA -0.26 0.17 0.64 -0.51 4.44 4.48 1smsB1 PRO 300 HB2 -1.18 -0.05 -0.03 -0.04 2.28 0.98 1smsB1 PRO 300 HB3 -0.28 0.00 0.12 -0.04 2.02 1.82 1smsB1 PRO 300 HG2 -0.45 0.05 0.12 -0.04 2.03 1.71 1smsB1 PRO 300 HG3 -0.27 0.18 0.08 -0.04 2.03 1.97 1smsB1 PRO 300 HD2 -1.11 0.02 0.22 -0.04 3.68 2.77 1smsB1 PRO 300 HD3 -0.35 0.07 0.13 -0.04 3.65 3.46 1smsB1 PHE 301 H -0.80 0.12 -0.03 -0.55 8.34 7.08 1smsB1 PHE 301 HA 0.01 0.21 0.94 -0.75 4.62 5.03 1smsB1 PHE 301 HB2 0.13 0.03 -0.17 -0.04 3.15 3.10 1smsB1 PHE 301 HB3 0.17 0.06 0.01 -0.04 3.06 3.26 1smsB1 PHE 301 HD2 -0.89 0.11 -0.18 -0.04 7.28 6.28 1smsB1 PHE 301 HE2 -0.33 -0.03 -0.10 -0.04 7.38 6.88 1smsB1 PHE 301 HZ -0.09 -0.12 -0.39 -0.04 7.32 6.68 1smsB1 GLU 302 H 0.19 0.15 0.05 -0.55 8.60 8.45 1smsB1 GLU 302 HA 0.09 0.04 0.60 -0.75 4.29 4.27 1smsB1 GLU 302 HB2 0.07 -0.01 0.17 -0.04 2.09 2.28 1smsB1 GLU 302 HB3 0.03 0.03 0.06 -0.04 1.99 2.08 1smsB1 GLU 302 HG2 0.03 0.00 0.02 -0.04 2.34 2.35 1smsB1 GLU 302 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 1smsB1 PHE 303 H 0.20 0.17 0.28 -0.55 8.34 8.43 1smsB1 PHE 303 HA -0.08 0.26 1.13 -0.75 4.62 5.18 1smsB1 PHE 303 HB2 -0.00 0.06 0.06 -0.04 3.15 3.23 1smsB1 PHE 303 HB3 0.12 -0.01 -0.14 -0.04 3.06 2.98 1smsB1 PHE 303 HD2 0.21 -0.03 -0.48 -0.04 7.28 6.94 1smsB1 PHE 303 HE2 0.32 0.00 -0.06 -0.04 7.38 7.60 1smsB1 PHE 303 HZ 0.32 -0.08 0.02 -0.04 7.32 7.55 1smsB1 MET 304 H -0.41 0.35 0.17 -0.55 8.47 8.03 1smsB1 MET 304 HA 0.02 0.09 0.69 -0.75 4.52 4.57 1smsB1 MET 304 HB2 -0.08 0.05 -0.00 -0.04 2.15 2.07 1smsB1 MET 304 HB3 -0.26 0.02 -0.02 -0.04 2.03 1.73 1smsB1 MET 304 HG2 -0.07 -0.09 -0.14 -0.04 2.63 2.29 1smsB1 MET 304 HG3 -0.11 0.02 -0.05 -0.04 2.56 2.37 1smsB1 MET 304 HE3 -0.18 0.01 -0.04 -0.04 2.10 1.84 1smsB1 GLU 305 H 0.07 0.15 0.05 -0.55 8.60 8.31 1smsB1 GLU 305 HA 0.18 0.20 0.46 -0.75 4.29 4.38 1smsB1 PHE 315 HA 0.04 0.03 0.20 -0.75 4.62 4.14 1smsB1 PHE 315 HB2 0.04 0.06 0.07 -0.04 3.15 3.28 1smsB1 PHE 315 HB3 0.08 -0.14 0.14 -0.04 3.06 3.09 1smsB1 PHE 315 HD2 0.04 -0.04 -0.07 -0.04 7.28 7.16 1smsB1 PHE 315 HE2 -0.06 0.02 -0.05 -0.04 7.38 7.25 1smsB1 PHE 315 HZ -0.05 0.03 -0.04 -0.04 7.32 7.22 1smsB1 PHE 316 H 0.60 0.17 0.09 -0.55 8.34 8.65 1smsB1 PHE 316 HA 0.13 0.09 0.38 -0.75 4.62 4.47 1smsB1 PHE 316 HB2 0.22 0.03 0.14 -0.04 3.15 3.50 1smsB1 PHE 316 HB3 0.11 -0.06 0.13 -0.04 3.06 3.20 1smsB1 PHE 316 HD2 0.07 -0.00 -0.22 -0.04 7.28 7.09 1smsB1 PHE 316 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 1smsB1 PHE 316 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 1smsB1 GLU 317 H 0.28 0.12 -0.07 -0.55 8.60 8.38 1smsB1 GLU 317 HA 0.20 0.08 0.38 -0.75 4.29 4.20 1smsB1 GLU 317 HB2 0.11 0.01 0.10 -0.04 2.09 2.26 1smsB1 GLU 317 HB3 0.08 0.05 -0.05 -0.04 1.99 2.03 1smsB1 GLU 317 HG2 0.06 0.03 0.01 -0.04 2.34 2.40 1smsB1 GLU 317 HG3 0.08 -0.05 0.03 -0.04 2.34 2.35 1smsB1 LYS 318 H 0.09 0.18 -0.20 -0.55 8.42 7.93 1smsB1 LYS 318 HA 0.04 0.03 0.33 -0.75 4.32 3.96 1smsB1 LYS 318 HB2 0.01 0.07 0.11 -0.04 1.87 2.02 1smsB1 LYS 318 HB3 0.01 0.01 -0.03 -0.04 1.79 1.75 1smsB1 LYS 318 HG2 0.05 -0.02 0.02 -0.04 1.46 1.47 1smsB1 LYS 318 HG3 0.07 0.02 0.04 -0.04 1.46 1.55 1smsB1 LYS 318 HD2 0.07 0.03 0.02 -0.04 1.69 1.77 1smsB1 LYS 318 HD3 0.05 -0.00 -0.01 -0.04 1.68 1.67 1smsB1 LYS 318 HE2 0.06 -0.00 -0.04 -0.04 2.99 2.97 1smsB1 LYS 318 HE3 0.07 0.00 -0.05 -0.04 2.99 2.97 1smsB1 LYS 319 H -0.13 0.72 -0.11 -0.55 8.42 8.36 1smsB1 LYS 319 HA -0.00 -0.01 0.38 -0.75 4.32 3.93 1smsB1 LYS 319 HB2 -0.37 0.12 0.05 -0.04 1.87 1.64 1smsB1 LYS 319 HB3 -0.27 -0.05 0.05 -0.04 1.79 1.48 1smsB1 LYS 319 HG2 -0.45 0.07 0.07 -0.04 1.46 1.11 1smsB1 LYS 319 HG3 -0.66 -0.05 -0.01 -0.04 1.46 0.69 1smsB1 LYS 319 HD2 -0.10 -0.00 0.00 -0.04 1.69 1.55 1smsB1 LYS 319 HD3 -0.07 -0.03 -0.04 -0.04 1.68 1.49 1smsB1 LYS 319 HE2 -0.16 -0.01 -0.01 -0.04 2.99 2.76 1smsB1 LYS 319 HE3 -0.22 -0.01 -0.02 -0.04 2.99 2.70 1smsB1 VAL 320 H 0.01 0.33 -0.51 -0.55 8.24 7.51 1smsB1 VAL 320 HA -0.03 0.03 0.46 -0.75 4.13 3.83 1smsB1 VAL 320 HB 0.12 0.11 0.28 -0.04 2.12 2.60 1smsB1 VAL 320 HG13 0.09 -0.03 -0.17 -0.04 0.97 0.82 1smsB1 VAL 320 HG23 0.20 0.10 0.00 -0.04 0.95 1.22 1smsB1 SER 321 H 0.06 0.62 0.07 -0.55 8.46 8.67 1smsB1 SER 321 HA 0.06 0.06 0.41 -0.75 4.49 4.26 1smsB1 SER 321 HB2 0.03 -0.04 0.02 -0.04 3.95 3.92 1smsB1 SER 321 HB3 0.04 -0.04 0.05 -0.04 3.93 3.95 1smsB1 ASP 322 H 0.08 0.54 -0.24 -0.55 8.40 8.24 1smsB1 ASP 322 HA 0.01 0.01 0.43 -0.75 4.63 4.33 1smsB1 ASP 322 HB2 0.19 0.09 0.09 -0.04 2.71 3.04 1smsB1 ASP 322 HB3 0.04 -0.04 0.02 -0.04 2.70 2.68 1smsB1 TYR 323 H 0.24 0.39 -0.71 -0.55 8.29 7.66 1smsB1 TYR 323 HA -0.02 0.12 0.78 -0.75 4.56 4.68 1smsB1 TYR 323 HB2 -0.03 0.18 0.16 -0.04 3.06 3.33 1smsB1 TYR 323 HB3 -0.02 -0.07 0.22 -0.04 2.98 3.06 1smsB1 TYR 323 HD2 -0.04 0.01 -0.06 -0.04 7.15 7.02 1smsB1 TYR 323 HE2 -0.05 -0.05 -0.02 -0.04 6.85 6.69 1smsB1 GLN 324 H 0.04 0.15 -0.36 -0.55 8.47 7.76 1smsB1 GLN 324 HA 0.04 0.11 0.74 -0.75 4.36 4.50 1smsB1 GLN 324 HB2 0.03 0.17 0.13 -0.04 2.15 2.44 1smsB1 GLN 324 HB3 0.03 -0.08 0.09 -0.04 2.02 2.02 1smsB1 GLN 324 HG2 0.05 0.02 -0.06 -0.04 2.40 2.37 1smsB1 GLN 324 HG3 0.07 0.26 -0.04 -0.04 2.39 2.64 1smsB1 GLN 324 HE21 0.04 -0.06 -0.06 -0.04 6.97 6.85 1smsB1 GLN 324 HE22 0.04 0.03 -0.07 -0.04 7.69 7.65 1smsB1 LYS 325 H -0.00 0.01 -0.13 -0.55 8.42 7.75 1smsB1 LYS 325 HA -0.01 0.18 0.59 -0.75 4.32 4.33 1smsB1 LYS 325 HB2 -0.03 0.09 0.11 -0.04 1.87 2.00 1smsB1 LYS 325 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.77 1smsB1 LYS 325 HG2 0.00 0.00 -0.13 -0.04 1.46 1.29 1smsB1 LYS 325 HG3 0.01 0.24 -0.01 -0.04 1.46 1.65 1smsB1 LYS 325 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1smsB1 LYS 325 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 1smsB1 LYS 325 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 1smsB1 LYS 325 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87