============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. TYR 3 0.840 -21.992 4.499-149.254 -99.200 -91.000 PHE 7 1.000 -26.196 0.742-141.318 -99.200 -91.000 PHE 35 1.000 -39.119 14.930-141.085 -99.200 -91.000 TRP 41 1.040 -27.782 7.225-138.935 -99.200 -91.000 TRP6 41 1.020 -26.186 8.630-139.962 -99.200 -91.000 PHE 42 1.000 -31.750 -0.684-143.355 -99.200 -91.000 TYR 51 0.840 -57.759 8.057-145.918 -99.200 -91.000 PHE 61 1.000 -64.221 -0.509-131.006 -99.200 -91.000 TRP 66 1.040 -57.334 -10.948-132.089 -99.200 -91.000 TRP6 66 1.020 -55.061 -10.504-132.599 -99.200 -91.000 PHE 67 1.000 -52.356 -6.418-127.871 -99.200 -91.000 PHE 68 1.000 -56.520 -2.894-125.545 -99.200 -91.000 TRP 73 1.040 -58.039 -16.599-121.318 -99.200 -91.000 TRP6 73 1.020 -59.859 -17.444-120.055 -99.200 -91.000 PHE 74 1.000 -52.545 -14.112-123.068 -99.200 -91.000 TRP 75 1.040 -53.765 -7.888-117.503 -99.200 -91.000 TRP6 75 1.020 -52.238 -7.446-115.753 -99.200 -91.000 TYR 76 0.840 -60.076 -16.189-115.395 -99.200 -91.000 TRP 80 1.040 -58.005 -10.556-111.950 -99.200 -91.000 TRP6 80 1.020 -58.585 -9.595-114.033 -99.200 -91.000 PHE 85 1.000 -50.081 -9.325-118.486 -99.200 -91.000 PHE 90 1.000 -42.920 -14.288-124.536 -99.200 -91.000 PHE 91 1.000 -44.224 -20.375-119.788 -99.200 -91.000 PHE 92 1.000 -50.482 -15.484-118.283 -99.200 -91.000 TYR 101 0.840 -69.599 -26.490-124.859 -99.200 -91.000 PHE 105 1.000 -71.303 -18.623-133.810 -99.200 -91.000 TRP 115 1.040 -60.201 -19.067-130.078 -99.200 -91.000 TRP6 115 1.020 -61.475 -19.618-132.001 -99.200 -91.000 PHE 120 1.000 -68.009 -9.934-134.952 -99.200 -91.000 PHE 121 1.000 -64.578 -7.512-130.557 -99.200 -91.000 PHE 123 1.000 -64.578 -12.894-140.940 -99.200 -91.000 TRP 127 1.040 -62.131 -11.092-144.154 -99.200 -91.000 TRP6 127 1.020 -61.514 -11.378-146.424 -99.200 -91.000 TRP 129 1.040 -54.497 -3.219-142.807 -99.200 -91.000 TRP6 129 1.020 -54.321 -1.268-141.489 -99.200 -91.000 TRP 130 1.040 -58.233 -7.586-149.303 -99.200 -91.000 TRP6 130 1.020 -60.296 -7.274-150.425 -99.200 -91.000 TYR 134 0.840 -60.133 -2.632-154.637 -99.200 -91.000 HIS 145 0.900 -50.533 -4.978-159.547 -99.200 -91.000 TRP 148 1.040 -55.872 -7.923-157.215 -99.200 -91.000 TRP6 148 1.020 -58.076 -7.993-156.294 -99.200 -91.000 PHE 150 1.000 -53.936 -8.091-145.816 -99.200 -91.000 TRP 155 1.040 -55.511 -20.126-149.405 -99.200 -91.000 TRP6 155 1.020 -57.633 -21.171-149.550 -99.200 -91.000 TRP 157 1.040 -56.460 -14.754-139.988 -99.200 -91.000 TRP6 157 1.020 -58.344 -13.618-140.862 -99.200 -91.000 PHE 162 1.000 -65.340 -18.435-141.327 -99.200 -91.000 TRP 171 1.040 -66.702 -22.486-133.759 -99.200 -91.000 TRP6 171 1.020 -66.059 -21.454-135.801 -99.200 -91.000 TYR 177 0.840 -57.069 -15.817-131.052 -99.200 -91.000 PHE 180 1.000 -43.087 -20.008-124.557 -99.200 -91.000 HIS 182 0.900 -48.018 -18.900-132.685 -99.200 -91.000 TRP 185 1.040 -53.615 -25.662-133.452 -99.200 -91.000 TRP6 185 1.020 -53.050 -25.342-135.737 -99.200 -91.000 PHE 189 1.000 -52.910 -29.164-139.105 -99.200 -91.000 HIS 193 0.900 -53.813 -33.092-139.380 -99.200 -91.000 PHE 197 1.000 -40.223 -31.933-142.270 -99.200 -91.000 TYR 198 0.840 -43.451 -38.752-144.658 -99.200 -91.000 PHE 201 1.000 -51.042 -28.736-152.719 -99.200 -91.000 HIS 202 0.900 -44.771 -28.004-143.906 -99.200 -91.000 PHE 208 1.000 -43.659 -21.928-154.604 -99.200 -91.000 TYR 210 0.840 -36.134 -23.604-146.819 -99.200 -91.000 PHE 216 1.000 -37.011 -8.032-150.677 -99.200 -91.000 HIS 219 0.900 -35.335 -6.416-156.909 -99.200 -91.000 PHE 229 1.000 -23.510 1.589-162.859 -99.200 -91.000 PHE 251 1.000 -24.282 -11.157-160.733 -99.200 -91.000 TRP 252 1.040 -29.121 -11.673-161.137 -99.200 -91.000 TRP6 252 1.020 -28.322 -13.388-159.700 -99.200 -91.000 TRP 254 1.040 -22.975 -11.805-169.451 -99.200 -91.000 TRP6 254 1.020 -21.495 -9.963-169.193 -99.200 -91.000 PHE 258 1.000 -33.455 -17.901-165.394 -99.200 -91.000 HIS 266 0.900 -39.458 -4.653-158.726 -99.200 -91.000 TRP 268 1.040 -39.187 -13.889-162.557 -99.200 -91.000 TRP6 268 1.020 -39.465 -16.240-162.688 -99.200 -91.000 TRP 271 1.040 -47.521 -14.321-159.843 -99.200 -91.000 TRP6 271 1.020 -49.442 -15.533-159.180 -99.200 -91.000 TRP 294 1.040 -50.779 -34.463-145.122 -99.200 -91.000 TRP6 294 1.020 -51.491 -34.244-147.364 -99.200 -91.000 TYR 295 0.840 -45.335 -43.655-143.762 -99.200 -91.000 TRP 297 1.040 -52.455 -38.355-150.497 -99.200 -91.000 TRP6 297 1.020 -50.595 -37.333-151.550 -99.200 -91.000 HIS 301 0.900 -46.453 -42.476-155.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uxkM1 ALA 1 HA 0.01 -0.08 0.17 -0.75 4.34 3.69 2uxkM1 ALA 1 HB3 0.02 -0.02 0.03 -0.04 1.41 1.40 2uxkM1 GLU 2 H 0.02 0.04 0.08 -0.55 8.60 8.20 2uxkM1 GLU 2 HA 0.05 0.06 0.60 -0.75 4.29 4.24 2uxkM1 GLU 2 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 2uxkM1 GLU 2 HB3 0.00 -0.02 0.07 -0.04 1.99 2.00 2uxkM1 GLU 2 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.29 2uxkM1 GLU 2 HG3 0.01 0.27 -0.01 -0.04 2.34 2.58 2uxkM1 TYR 3 H 0.15 0.09 0.18 -0.55 8.29 8.17 2uxkM1 TYR 3 HA 0.00 0.10 0.67 -0.75 4.56 4.57 2uxkM1 TYR 3 HB2 0.00 0.07 0.13 -0.04 3.06 3.22 2uxkM1 TYR 3 HB3 -0.01 0.00 0.16 -0.04 2.98 3.09 2uxkM1 TYR 3 HD2 0.01 0.06 0.02 -0.04 7.15 7.19 2uxkM1 TYR 3 HE2 0.04 0.18 0.03 -0.04 6.85 7.06 2uxkM1 GLN 4 H -0.40 0.09 0.19 -0.55 8.47 7.80 2uxkM1 GLN 4 HA -0.25 0.29 0.82 -0.75 4.36 4.46 2uxkM1 GLN 4 HB2 -0.18 -0.07 0.08 -0.04 2.15 1.94 2uxkM1 GLN 4 HB3 -0.17 0.03 0.09 -0.04 2.02 1.92 2uxkM1 GLN 4 HG2 -0.07 0.06 -0.05 -0.04 2.40 2.30 2uxkM1 GLN 4 HG3 -0.08 -0.01 -0.03 -0.04 2.39 2.24 2uxkM1 GLN 4 HE21 -0.03 -0.10 -0.22 -0.04 6.97 6.58 2uxkM1 GLN 4 HE22 -0.02 0.26 -0.19 -0.04 7.69 7.70 2uxkM1 ASN 5 H -1.86 0.03 0.01 -0.55 8.53 6.17 2uxkM1 ASN 5 HA -0.54 0.07 0.23 -0.75 4.76 3.77 2uxkM1 ASN 5 HB2 -0.31 -0.04 -0.31 -0.04 2.88 2.18 2uxkM1 ASN 5 HB3 -0.21 0.14 0.11 -0.04 2.79 2.79 2uxkM1 ASN 5 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.95 2uxkM1 ASN 5 HD22 -0.05 0.01 -0.01 -0.04 7.74 7.65 2uxkM1 ILE 6 H -0.28 -0.07 -0.28 -0.55 8.25 7.07 2uxkM1 ILE 6 HA -0.26 0.16 0.72 -0.75 4.18 4.06 2uxkM1 ILE 6 HB -0.36 -0.06 0.03 -0.04 1.89 1.47 2uxkM1 ILE 6 HG12 -0.20 -0.10 -0.10 -0.04 1.49 1.05 2uxkM1 ILE 6 HG13 -0.17 -0.01 -0.01 -0.04 1.21 0.98 2uxkM1 ILE 6 HG23 -0.40 0.00 -0.04 -0.04 0.93 0.45 2uxkM1 ILE 6 HD13 -0.16 0.03 -0.09 -0.04 0.88 0.62 2uxkM1 PHE 7 H 0.04 -0.03 0.07 -0.55 8.34 7.87 2uxkM1 PHE 7 HA 0.20 0.40 0.91 -0.75 4.62 5.38 2uxkM1 PHE 7 HB2 0.11 -0.13 0.05 -0.04 3.15 3.14 2uxkM1 PHE 7 HB3 0.19 0.14 0.04 -0.04 3.06 3.39 2uxkM1 PHE 7 HD2 0.20 0.07 -0.10 -0.04 7.28 7.41 2uxkM1 PHE 7 HE2 0.09 -0.02 -0.06 -0.04 7.38 7.34 2uxkM1 PHE 7 HZ -0.00 -0.03 -0.05 -0.04 7.32 7.20 2uxkM1 SER 8 H 0.46 0.74 0.23 -0.55 8.46 9.34 2uxkM1 SER 8 HA 0.34 -0.02 0.58 -0.75 4.49 4.63 2uxkM1 SER 8 HB2 0.26 0.06 0.01 -0.04 3.95 4.24 2uxkM1 SER 8 HB3 0.15 -0.05 0.02 -0.04 3.93 4.00 2uxkM1 GLN 9 H 0.07 0.08 0.18 -0.55 8.47 8.25 2uxkM1 GLN 9 HA 0.19 0.17 0.73 -0.75 4.36 4.69 2uxkM1 GLN 9 HB2 -0.13 -0.03 0.13 -0.04 2.15 2.07 2uxkM1 GLN 9 HB3 -0.04 0.01 0.03 -0.04 2.02 1.99 2uxkM1 GLN 9 HG2 -0.06 0.04 0.03 -0.04 2.40 2.37 2uxkM1 GLN 9 HG3 -0.55 -0.01 0.06 -0.04 2.39 1.84 2uxkM1 GLN 9 HE21 -0.49 0.01 0.04 -0.04 6.97 6.48 2uxkM1 GLN 9 HE22 -1.16 -0.01 0.05 -0.04 7.69 6.53 2uxkM1 VAL 10 H 0.08 0.12 0.04 -0.55 8.24 7.93 2uxkM1 VAL 10 HA 0.09 0.18 0.85 -0.75 4.13 4.49 2uxkM1 VAL 10 HB -0.01 -0.04 0.03 -0.04 2.12 2.07 2uxkM1 VAL 10 HG13 -0.00 0.04 -0.10 -0.04 0.97 0.87 2uxkM1 VAL 10 HG23 -0.00 -0.00 -0.18 -0.04 0.95 0.73 2uxkM1 GLN 11 H -0.12 0.16 0.08 -0.55 8.47 8.04 2uxkM1 GLN 11 HA -0.11 0.17 0.84 -0.75 4.36 4.50 2uxkM1 GLN 11 HB2 -0.33 -0.05 0.04 -0.04 2.15 1.77 2uxkM1 GLN 11 HB3 -0.23 0.02 -0.03 -0.04 2.02 1.74 2uxkM1 GLN 11 HG2 -0.34 0.17 -0.15 -0.04 2.40 2.05 2uxkM1 GLN 11 HG3 -0.91 -0.03 -0.20 -0.04 2.39 1.21 2uxkM1 GLN 11 HE21 -1.53 0.50 0.01 -0.04 6.97 5.90 2uxkM1 GLN 11 HE22 -3.46 -0.01 -0.18 -0.04 7.69 3.99 2uxkM1 VAL 12 H -0.06 0.25 0.19 -0.55 8.24 8.06 2uxkM1 VAL 12 HA -0.06 0.19 0.73 -0.75 4.13 4.23 2uxkM1 VAL 12 HB -0.04 0.02 0.03 -0.04 2.12 2.09 2uxkM1 VAL 12 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 2uxkM1 VAL 12 HG23 -0.02 -0.00 -0.06 -0.04 0.95 0.82 2uxkM1 ARG 13 H -0.07 0.28 0.15 -0.55 8.46 8.27 2uxkM1 ARG 13 HA -0.04 0.11 0.77 -0.75 4.34 4.43 2uxkM1 ARG 13 HB2 -0.11 -0.01 -0.20 -0.04 1.90 1.53 2uxkM1 ARG 13 HB3 -0.16 -0.01 -0.01 -0.04 1.80 1.58 2uxkM1 ARG 13 HG2 -0.32 0.23 -0.08 -0.04 1.67 1.45 2uxkM1 ARG 13 HG3 -0.21 -0.05 0.04 -0.04 1.67 1.41 2uxkM1 ARG 13 HD2 -0.42 -0.01 -0.09 -0.04 3.22 2.66 2uxkM1 ARG 13 HD3 -1.35 0.00 -0.06 -0.04 3.22 1.77 2uxkM1 GLY 14 H -0.03 0.16 0.08 -0.55 8.43 8.09 2uxkM1 GLY 14 HA2 -0.06 0.16 0.71 -0.51 4.01 4.31 2uxkM1 GLY 14 HA3 -0.03 0.04 0.34 -0.51 4.01 3.86 2uxkM1 PRO 15 HA -0.03 0.01 0.43 -0.51 4.44 4.34 2uxkM1 PRO 15 HB2 0.01 0.06 -0.04 -0.04 2.28 2.27 2uxkM1 PRO 15 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2uxkM1 PRO 15 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 2uxkM1 PRO 15 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 2uxkM1 PRO 15 HD2 -0.01 0.09 0.17 -0.04 3.68 3.89 2uxkM1 PRO 15 HD3 -0.03 0.13 0.19 -0.04 3.65 3.90 2uxkM1 ALA 16 H 0.08 0.06 0.16 -0.55 8.40 8.15 2uxkM1 ALA 16 HA 0.37 0.03 0.43 -0.75 4.34 4.42 2uxkM1 ALA 16 HB3 0.18 0.02 0.05 -0.04 1.41 1.63 2uxkM1 ASP 17 H 0.09 0.13 0.16 -0.55 8.40 8.23 2uxkM1 ASP 17 HA 0.03 0.07 0.73 -0.75 4.63 4.71 2uxkM1 ASP 17 HB2 0.04 0.03 0.12 -0.04 2.71 2.86 2uxkM1 ASP 17 HB3 0.01 0.04 0.17 -0.04 2.70 2.88 2uxkM1 LEU 18 H 0.01 0.16 0.15 -0.55 8.37 8.15 2uxkM1 LEU 18 HA 0.00 0.17 0.52 -0.75 4.35 4.29 2uxkM1 LEU 18 HB2 0.00 0.00 0.04 -0.04 1.64 1.64 2uxkM1 LEU 18 HB3 0.00 0.04 0.09 -0.04 1.64 1.73 2uxkM1 LEU 18 HG 0.02 0.08 -0.04 -0.04 1.64 1.66 2uxkM1 LEU 18 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 2uxkM1 LEU 18 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.65 2uxkM1 GLY 19 H -0.00 -0.10 -0.14 -0.55 8.43 7.64 2uxkM1 GLY 19 HA2 -0.01 -0.06 0.23 -0.51 4.01 3.66 2uxkM1 GLY 19 HA3 -0.01 0.18 0.17 -0.51 4.01 3.84 2uxkM1 MET 20 H -0.03 0.07 0.11 -0.55 8.47 8.07 2uxkM1 MET 20 HA -0.02 0.02 0.42 -0.75 4.52 4.19 2uxkM1 MET 20 HB2 -0.04 0.04 0.05 -0.04 2.15 2.16 2uxkM1 MET 20 HB3 -0.03 -0.04 0.06 -0.04 2.03 1.97 2uxkM1 MET 20 HG2 -0.03 -0.03 0.07 -0.04 2.63 2.60 2uxkM1 MET 20 HG3 -0.03 0.04 0.04 -0.04 2.56 2.56 2uxkM1 MET 20 HE3 -0.02 -0.01 0.05 -0.04 2.10 2.07 2uxkM1 THR 21 H -0.02 -0.01 0.18 -0.55 8.28 7.89 2uxkM1 THR 21 HA -0.01 0.22 0.77 -0.75 4.39 4.62 2uxkM1 THR 21 HB -0.01 -0.11 0.20 -0.04 4.32 4.35 2uxkM1 THR 21 HG23 -0.01 0.06 -0.05 -0.04 1.22 1.19 2uxkM1 GLU 22 H -0.03 -0.03 0.16 -0.55 8.60 8.15 2uxkM1 GLU 22 HA -0.03 0.00 0.36 -0.75 4.29 3.87 2uxkM1 GLU 22 HB2 -0.06 0.24 0.18 -0.04 2.09 2.41 2uxkM1 GLU 22 HB3 -0.05 0.01 0.17 -0.04 1.99 2.08 2uxkM1 GLU 22 HG2 -0.04 -0.20 -0.12 -0.04 2.34 1.95 2uxkM1 GLU 22 HG3 -0.05 0.14 0.01 -0.04 2.34 2.40 2uxkM1 ASP 23 H -0.05 0.41 0.30 -0.55 8.40 8.50 2uxkM1 ASP 23 HA -0.03 0.12 0.74 -0.75 4.63 4.71 2uxkM1 ASP 23 HB2 -0.06 0.11 0.21 -0.04 2.71 2.93 2uxkM1 ASP 23 HB3 -0.04 -0.08 0.22 -0.04 2.70 2.76 2uxkM1 VAL 24 H -0.04 0.65 -0.19 -0.55 8.24 8.11 2uxkM1 VAL 24 HA -0.07 -0.06 0.50 -0.75 4.13 3.75 2uxkM1 VAL 24 HB -0.01 0.15 0.09 -0.04 2.12 2.30 2uxkM1 VAL 24 HG13 0.05 -0.04 -0.27 -0.04 0.97 0.66 2uxkM1 VAL 24 HG23 -0.11 0.01 -0.11 -0.04 0.95 0.69 2uxkM1 ASN 25 H 0.09 0.11 0.16 -0.55 8.53 8.35 2uxkM1 ASN 25 HA 0.04 0.12 0.72 -0.75 4.76 4.88 2uxkM1 ASN 25 HB2 0.07 0.10 0.16 -0.04 2.88 3.17 2uxkM1 ASN 25 HB3 0.18 -0.05 0.23 -0.04 2.79 3.11 2uxkM1 ASN 25 HD21 0.00 0.03 0.01 -0.04 7.03 7.03 2uxkM1 ASN 25 HD22 0.04 0.02 0.05 -0.04 7.74 7.80 2uxkM1 LEU 26 H 0.03 0.32 0.17 -0.55 8.37 8.34 2uxkM1 LEU 26 HA 0.04 0.11 0.24 -0.75 4.35 3.98 2uxkM1 LEU 26 HB2 0.01 -0.05 0.10 -0.04 1.64 1.66 2uxkM1 LEU 26 HB3 0.00 0.04 0.04 -0.04 1.64 1.69 2uxkM1 LEU 26 HG 0.01 0.12 0.07 -0.04 1.64 1.80 2uxkM1 LEU 26 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 2uxkM1 LEU 26 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.81 2uxkM1 ALA 27 H -0.00 0.02 -0.33 -0.55 8.40 7.54 2uxkM1 ALA 27 HA -0.03 0.17 0.49 -0.75 4.34 4.21 2uxkM1 ALA 27 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.38 2uxkM1 ASN 28 H -0.09 0.38 -0.22 -0.55 8.53 8.05 2uxkM1 ASN 28 HA -0.23 0.12 0.71 -0.75 4.76 4.61 2uxkM1 ASN 28 HB2 -0.45 0.22 0.11 -0.04 2.88 2.71 2uxkM1 ASN 28 HB3 -1.08 -0.16 0.08 -0.04 2.79 1.58 2uxkM1 ASN 28 HD21 -0.03 -0.01 0.06 -0.04 7.03 7.01 2uxkM1 ASN 28 HD22 0.04 0.06 0.06 -0.04 7.74 7.86 2uxkM1 ARG 29 H -0.10 0.30 -0.40 -0.55 8.46 7.71 2uxkM1 ARG 29 HA -0.09 0.07 0.86 -0.75 4.34 4.43 2uxkM1 ARG 29 HB2 0.03 -0.09 0.05 -0.04 1.90 1.85 2uxkM1 ARG 29 HB3 -0.00 0.13 0.00 -0.04 1.80 1.89 2uxkM1 ARG 29 HG2 0.02 0.01 -0.16 -0.04 1.67 1.51 2uxkM1 ARG 29 HG3 0.12 -0.14 -0.19 -0.04 1.67 1.42 2uxkM1 ARG 29 HD2 0.03 0.01 -0.04 -0.04 3.22 3.17 2uxkM1 ARG 29 HD3 0.02 0.08 -0.09 -0.04 3.22 3.19 2uxkM1 SER 30 H -0.04 0.48 0.29 -0.55 8.46 8.65 2uxkM1 SER 30 HA -0.04 0.08 0.51 -0.75 4.49 4.29 2uxkM1 SER 30 HB2 -0.02 -0.07 0.19 -0.04 3.95 4.01 2uxkM1 SER 30 HB3 -0.03 0.01 0.16 -0.04 3.93 4.03 2uxkM1 GLY 31 H -0.01 0.04 0.14 -0.55 8.43 8.05 2uxkM1 GLY 31 HA2 -0.00 0.16 0.73 -0.51 4.01 4.39 2uxkM1 GLY 31 HA3 -0.00 0.02 0.35 -0.51 4.01 3.87 2uxkM1 VAL 32 H 0.01 0.07 0.10 -0.55 8.24 7.87 2uxkM1 VAL 32 HA -0.03 0.02 0.43 -0.75 4.13 3.79 2uxkM1 VAL 32 HB -0.01 0.27 -0.04 -0.04 2.12 2.30 2uxkM1 VAL 32 HG13 -0.03 0.02 -0.17 -0.04 0.97 0.74 2uxkM1 VAL 32 HG23 0.06 -0.05 0.06 -0.04 0.95 0.98 2uxkM1 GLY 33 H -0.07 0.33 0.14 -0.55 8.43 8.29 2uxkM1 GLY 33 HA2 -0.02 0.05 0.58 -0.51 4.01 4.11 2uxkM1 GLY 33 HA3 -0.05 -0.05 0.24 -0.51 4.01 3.64 2uxkM1 PRO 34 HA 0.11 0.10 0.49 -0.51 4.44 4.63 2uxkM1 PRO 34 HB2 0.05 0.07 -0.01 -0.04 2.28 2.35 2uxkM1 PRO 34 HB3 0.04 0.03 0.10 -0.04 2.02 2.14 2uxkM1 PRO 34 HG2 -0.00 0.02 -0.04 -0.04 2.03 1.97 2uxkM1 PRO 34 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 2uxkM1 PRO 34 HD2 -0.03 0.06 0.16 -0.04 3.68 3.83 2uxkM1 PRO 34 HD3 -0.00 0.13 0.16 -0.04 3.65 3.90 2uxkM1 PHE 35 H 0.26 0.15 0.17 -0.55 8.34 8.37 2uxkM1 PHE 35 HA -0.02 0.29 0.82 -0.75 4.62 4.96 2uxkM1 PHE 35 HB2 -0.03 -0.03 0.11 -0.04 3.15 3.16 2uxkM1 PHE 35 HB3 -0.04 -0.03 -0.13 -0.04 3.06 2.82 2uxkM1 PHE 35 HD2 -0.03 -0.05 -0.12 -0.04 7.28 7.04 2uxkM1 PHE 35 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.28 2uxkM1 PHE 35 HZ -0.02 -0.06 -0.02 -0.04 7.32 7.17 2uxkM1 SER 36 H 0.01 0.87 0.23 -0.55 8.46 9.02 2uxkM1 SER 36 HA 0.04 0.16 1.05 -0.75 4.49 4.99 2uxkM1 SER 36 HB2 0.02 0.09 0.00 -0.04 3.95 4.02 2uxkM1 SER 36 HB3 0.01 0.13 0.20 -0.04 3.93 4.23 2uxkM1 THR 37 H 0.01 0.28 0.06 -0.55 8.28 8.09 2uxkM1 THR 37 HA -0.18 0.10 0.45 -0.75 4.39 4.01 2uxkM1 THR 37 HB -0.00 -0.03 0.10 -0.04 4.32 4.35 2uxkM1 THR 37 HG23 -0.16 0.02 -0.11 -0.04 1.22 0.93 2uxkM1 LEU 38 H 0.04 0.07 -0.16 -0.55 8.37 7.78 2uxkM1 LEU 38 HA 0.35 0.13 0.41 -0.75 4.35 4.49 2uxkM1 LEU 38 HB2 0.13 0.02 0.07 -0.04 1.64 1.81 2uxkM1 LEU 38 HB3 0.08 -0.05 0.07 -0.04 1.64 1.71 2uxkM1 LEU 38 HG 0.13 0.04 -0.25 -0.04 1.64 1.51 2uxkM1 LEU 38 HD13 0.14 0.01 0.01 -0.04 0.93 1.04 2uxkM1 LEU 38 HD23 0.05 0.01 -0.04 -0.04 0.89 0.87 2uxkM1 LEU 39 H 0.06 0.05 -0.16 -0.55 8.37 7.78 2uxkM1 LEU 39 HA 0.14 0.04 0.43 -0.75 4.35 4.21 2uxkM1 LEU 39 HB2 0.04 -0.08 0.12 -0.04 1.64 1.68 2uxkM1 LEU 39 HB3 0.05 0.26 -0.17 -0.04 1.64 1.75 2uxkM1 LEU 39 HG 0.08 0.00 0.01 -0.04 1.64 1.69 2uxkM1 LEU 39 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.91 2uxkM1 LEU 39 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 2uxkM1 GLY 40 H -0.06 0.21 -0.57 -0.55 8.43 7.46 2uxkM1 GLY 40 HA2 -0.02 0.26 0.21 -0.51 4.01 3.95 2uxkM1 GLY 40 HA3 -0.18 -0.06 0.26 -0.51 4.01 3.52 2uxkM1 TRP 41 H 0.08 0.35 -0.46 -0.55 7.97 7.40 2uxkM1 TRP 41 HA 0.11 0.04 0.51 -0.75 4.62 4.53 2uxkM1 TRP 41 HB2 0.06 0.11 0.09 -0.04 3.23 3.44 2uxkM1 TRP 41 HB3 0.02 -0.06 0.07 -0.04 3.23 3.22 2uxkM1 TRP 41 HD1 -0.03 0.04 0.14 -0.04 7.22 7.33 2uxkM1 TRP 41 HE1 -0.03 -0.11 -0.10 -0.04 10.20 9.93 2uxkM1 TRP 41 HE3 0.06 0.10 -0.01 -0.04 7.59 7.70 2uxkM1 TRP 41 HZ2 -0.01 -0.05 -0.04 -0.04 7.44 7.29 2uxkM1 TRP 41 HZ3 0.02 0.09 -0.31 -0.04 7.13 6.88 2uxkM1 TRP 41 HH2 -0.01 -0.01 -0.03 -0.04 7.19 7.10 2uxkM1 PHE 42 H 0.38 0.36 -0.27 -0.55 8.34 8.26 2uxkM1 PHE 42 HA 0.28 0.21 0.80 -0.75 4.62 5.16 2uxkM1 PHE 42 HB2 0.40 -0.06 -0.05 -0.04 3.15 3.41 2uxkM1 PHE 42 HB3 0.18 0.01 0.11 -0.04 3.06 3.33 2uxkM1 PHE 42 HD2 0.03 0.00 -0.07 -0.04 7.28 7.20 2uxkM1 PHE 42 HE2 -0.11 -0.04 -0.01 -0.04 7.38 7.17 2uxkM1 PHE 42 HZ -0.08 -0.04 0.00 -0.04 7.32 7.16 2uxkM1 GLY 43 H 0.24 0.64 0.20 -0.55 8.43 8.97 2uxkM1 GLY 43 HA2 -0.01 0.15 0.68 -0.51 4.01 4.32 2uxkM1 GLY 43 HA3 0.09 -0.05 0.37 -0.51 4.01 3.90 2uxkM1 ASN 44 H 0.02 0.08 0.11 -0.55 8.53 8.20 2uxkM1 ASN 44 HA 0.01 0.05 0.53 -0.75 4.76 4.59 2uxkM1 ASN 44 HB2 -0.01 0.04 0.13 -0.04 2.88 3.00 2uxkM1 ASN 44 HB3 -0.02 -0.07 0.04 -0.04 2.79 2.70 2uxkM1 ASN 44 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 2uxkM1 ASN 44 HD22 -0.01 0.04 0.04 -0.04 7.74 7.77 2uxkM1 ALA 45 H 0.02 0.12 0.19 -0.55 8.40 8.19 2uxkM1 ALA 45 HA -0.00 0.17 0.56 -0.75 4.34 4.32 2uxkM1 ALA 45 HB3 0.10 -0.03 -0.01 -0.04 1.41 1.42 2uxkM1 GLN 46 H -0.10 0.00 -0.06 -0.55 8.47 7.77 2uxkM1 GLN 46 HA -0.94 0.07 0.44 -0.75 4.36 3.17 2uxkM1 GLN 46 HB2 -0.50 -0.08 0.07 -0.04 2.15 1.60 2uxkM1 GLN 46 HB3 -0.19 -0.06 0.10 -0.04 2.02 1.82 2uxkM1 GLN 46 HG2 -0.26 0.20 -0.44 -0.04 2.40 1.86 2uxkM1 GLN 46 HG3 -0.64 0.04 -0.05 -0.04 2.39 1.70 2uxkM1 GLN 46 HE21 -0.03 0.48 0.21 -0.04 6.97 7.58 2uxkM1 GLN 46 HE22 -0.09 0.64 0.16 -0.04 7.69 8.36 2uxkM1 LEU 47 H -0.42 0.43 0.21 -0.55 8.37 8.04 2uxkM1 LEU 47 HA -0.11 0.09 0.84 -0.75 4.35 4.42 2uxkM1 LEU 47 HB2 -0.13 0.37 0.13 -0.04 1.64 1.97 2uxkM1 LEU 47 HB3 -0.08 -0.11 -0.03 -0.04 1.64 1.39 2uxkM1 LEU 47 HG -0.05 -0.04 0.02 -0.04 1.64 1.53 2uxkM1 LEU 47 HD13 -0.06 0.04 -0.17 -0.04 0.93 0.70 2uxkM1 LEU 47 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 2uxkM1 GLY 48 H -0.06 0.09 0.08 -0.55 8.43 7.99 2uxkM1 GLY 48 HA2 -0.04 0.09 0.14 -0.51 4.01 3.70 2uxkM1 GLY 48 HA3 -0.05 -0.03 0.47 -0.51 4.01 3.90 2uxkM1 PRO 49 HA -0.02 0.10 0.31 -0.51 4.44 4.31 2uxkM1 PRO 49 HB2 -0.01 0.00 -0.13 -0.04 2.28 2.11 2uxkM1 PRO 49 HB3 -0.01 0.09 -0.47 -0.04 2.02 1.58 2uxkM1 PRO 49 HG2 -0.00 0.01 -0.09 -0.04 2.03 1.91 2uxkM1 PRO 49 HG3 -0.01 0.05 -0.02 -0.04 2.03 2.01 2uxkM1 PRO 49 HD2 -0.03 0.09 0.18 -0.04 3.68 3.89 2uxkM1 PRO 49 HD3 -0.03 0.09 0.15 -0.04 3.65 3.82 2uxkM1 ILE 50 H -0.01 0.18 0.17 -0.55 8.25 8.05 2uxkM1 ILE 50 HA 0.02 0.19 0.86 -0.75 4.18 4.49 2uxkM1 ILE 50 HB 0.02 -0.02 -0.05 -0.04 1.89 1.80 2uxkM1 ILE 50 HG12 0.05 0.19 -0.08 -0.04 1.49 1.62 2uxkM1 ILE 50 HG13 0.05 -0.03 0.13 -0.04 1.21 1.31 2uxkM1 ILE 50 HG23 0.01 -0.00 -0.06 -0.04 0.93 0.83 2uxkM1 ILE 50 HD13 0.09 -0.01 -0.01 -0.04 0.88 0.91 2uxkM1 TYR 51 H 0.11 0.15 0.13 -0.55 8.29 8.13 2uxkM1 TYR 51 HA -0.04 0.17 0.81 -0.75 4.56 4.74 2uxkM1 TYR 51 HB2 -0.07 0.03 0.02 -0.04 3.06 2.99 2uxkM1 TYR 51 HB3 -0.11 -0.02 0.09 -0.04 2.98 2.91 2uxkM1 TYR 51 HD2 -0.09 0.07 -0.24 -0.04 7.15 6.85 2uxkM1 TYR 51 HE2 -0.07 -0.02 -0.07 -0.04 6.85 6.65 2uxkM1 LEU 52 H -0.49 0.90 0.28 -0.55 8.37 8.51 2uxkM1 LEU 52 HA -0.06 0.12 0.78 -0.75 4.35 4.43 2uxkM1 LEU 52 HB2 -0.22 0.02 0.30 -0.04 1.64 1.71 2uxkM1 LEU 52 HB3 -0.10 -0.02 0.14 -0.04 1.64 1.62 2uxkM1 LEU 52 HG -0.05 -0.03 -0.00 -0.04 1.64 1.51 2uxkM1 LEU 52 HD13 -0.02 -0.02 -0.23 -0.04 0.93 0.61 2uxkM1 LEU 52 HD23 -0.10 0.04 -0.07 -0.04 0.89 0.72 2uxkM1 GLY 53 H -0.25 0.15 0.17 -0.55 8.43 7.96 2uxkM1 GLY 53 HA2 -0.12 0.06 0.40 -0.51 4.01 3.83 2uxkM1 GLY 53 HA3 -0.02 0.10 0.50 -0.51 4.01 4.09 2uxkM1 SER 54 H 0.01 0.17 0.18 -0.55 8.46 8.27 2uxkM1 SER 54 HA 0.00 0.13 0.40 -0.75 4.49 4.27 2uxkM1 SER 54 HB2 0.02 -0.01 0.17 -0.04 3.95 4.08 2uxkM1 SER 54 HB3 0.02 0.06 0.00 -0.04 3.93 3.97 2uxkM1 LEU 55 H 0.03 0.11 0.03 -0.55 8.37 7.99 2uxkM1 LEU 55 HA 0.05 0.10 0.44 -0.75 4.35 4.18 2uxkM1 LEU 55 HB2 0.00 -0.04 0.13 -0.04 1.64 1.70 2uxkM1 LEU 55 HB3 -0.03 0.10 -0.06 -0.04 1.64 1.61 2uxkM1 LEU 55 HG 0.01 -0.00 0.04 -0.04 1.64 1.64 2uxkM1 LEU 55 HD13 -0.04 0.07 -0.03 -0.04 0.93 0.89 2uxkM1 LEU 55 HD23 0.06 -0.00 0.07 -0.04 0.89 0.98 2uxkM1 GLY 56 H 0.02 0.17 -0.29 -0.55 8.43 7.79 2uxkM1 GLY 56 HA2 0.05 0.03 0.34 -0.51 4.01 3.93 2uxkM1 GLY 56 HA3 0.03 0.27 0.23 -0.51 4.01 4.03 2uxkM1 VAL 57 H 0.04 0.42 -0.25 -0.55 8.24 7.89 2uxkM1 VAL 57 HA 0.08 0.03 0.47 -0.75 4.13 3.95 2uxkM1 VAL 57 HB 0.02 0.09 0.15 -0.04 2.12 2.33 2uxkM1 VAL 57 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.84 2uxkM1 VAL 57 HG23 0.00 0.07 0.01 -0.04 0.95 0.98 2uxkM1 LEU 58 H 0.08 0.51 -0.17 -0.55 8.37 8.24 2uxkM1 LEU 58 HA 0.16 -0.00 0.37 -0.75 4.35 4.12 2uxkM1 LEU 58 HB2 0.08 -0.00 0.12 -0.04 1.64 1.80 2uxkM1 LEU 58 HB3 0.10 0.15 0.23 -0.04 1.64 2.07 2uxkM1 LEU 58 HG 0.14 0.02 -0.29 -0.04 1.64 1.47 2uxkM1 LEU 58 HD13 0.18 -0.02 0.02 -0.04 0.93 1.07 2uxkM1 LEU 58 HD23 0.10 -0.01 -0.00 -0.04 0.89 0.94 2uxkM1 SER 59 H 0.14 0.63 -0.07 -0.55 8.46 8.62 2uxkM1 SER 59 HA 0.16 0.01 0.45 -0.75 4.49 4.35 2uxkM1 SER 59 HB2 0.22 0.06 0.02 -0.04 3.95 4.21 2uxkM1 SER 59 HB3 0.38 0.06 0.11 -0.04 3.93 4.44 2uxkM1 LEU 60 H 0.18 0.72 -0.07 -0.55 8.37 8.65 2uxkM1 LEU 60 HA 0.04 -0.00 0.47 -0.75 4.35 4.10 2uxkM1 LEU 60 HB2 0.14 0.01 0.12 -0.04 1.64 1.87 2uxkM1 LEU 60 HB3 0.12 0.08 0.19 -0.04 1.64 1.99 2uxkM1 LEU 60 HG 0.06 -0.02 -0.22 -0.04 1.64 1.43 2uxkM1 LEU 60 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.89 2uxkM1 LEU 60 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.88 2uxkM1 PHE 61 H 0.24 0.75 -0.02 -0.55 8.34 8.76 2uxkM1 PHE 61 HA 0.02 -0.01 0.42 -0.75 4.62 4.29 2uxkM1 PHE 61 HB2 0.04 0.00 0.11 -0.04 3.15 3.25 2uxkM1 PHE 61 HB3 0.05 0.08 0.17 -0.04 3.06 3.32 2uxkM1 PHE 61 HD2 0.05 0.01 -0.03 -0.04 7.28 7.27 2uxkM1 PHE 61 HE2 0.07 -0.00 -0.03 -0.04 7.38 7.37 2uxkM1 PHE 61 HZ 0.04 0.00 -0.03 -0.04 7.32 7.29 2uxkM1 SER 62 H 0.18 0.69 -0.07 -0.55 8.46 8.72 2uxkM1 SER 62 HA -0.13 -0.03 0.47 -0.75 4.49 4.04 2uxkM1 SER 62 HB2 0.14 0.38 0.22 -0.04 3.95 4.65 2uxkM1 SER 62 HB3 0.06 -0.01 0.10 -0.04 3.93 4.05 2uxkM1 GLY 63 H -0.01 0.74 0.01 -0.55 8.43 8.62 2uxkM1 GLY 63 HA2 0.01 -0.01 0.43 -0.51 4.01 3.92 2uxkM1 GLY 63 HA3 -0.07 0.08 0.34 -0.51 4.01 3.85 2uxkM1 LEU 64 H -0.13 0.69 -0.10 -0.55 8.37 8.29 2uxkM1 LEU 64 HA -0.38 -0.02 0.47 -0.75 4.35 3.67 2uxkM1 LEU 64 HB2 -0.14 0.16 0.20 -0.04 1.64 1.81 2uxkM1 LEU 64 HB3 -0.16 -0.08 0.04 -0.04 1.64 1.40 2uxkM1 LEU 64 HG -0.12 0.09 0.09 -0.04 1.64 1.66 2uxkM1 LEU 64 HD13 0.07 -0.02 -0.06 -0.04 0.93 0.88 2uxkM1 LEU 64 HD23 -0.25 -0.02 0.01 -0.04 0.89 0.59 2uxkM1 MET 65 H -0.41 0.63 -0.13 -0.55 8.47 8.01 2uxkM1 MET 65 HA -0.29 -0.03 0.44 -0.75 4.52 3.89 2uxkM1 MET 65 HB2 -1.05 0.17 0.23 -0.04 2.15 1.45 2uxkM1 MET 65 HB3 -1.93 -0.06 0.02 -0.04 2.03 0.02 2uxkM1 MET 65 HG2 -1.29 0.17 0.06 -0.04 2.63 1.53 2uxkM1 MET 65 HG3 -1.30 -0.05 -0.01 -0.04 2.56 1.15 2uxkM1 MET 65 HE3 -0.19 -0.00 -0.01 -0.04 2.10 1.86 2uxkM1 TRP 66 H 0.01 0.58 -0.12 -0.55 7.97 7.90 2uxkM1 TRP 66 HA -0.04 0.01 0.54 -0.75 4.62 4.38 2uxkM1 TRP 66 HB2 -0.03 -0.03 -0.02 -0.04 3.23 3.11 2uxkM1 TRP 66 HB3 -0.13 0.18 0.20 -0.04 3.23 3.44 2uxkM1 TRP 66 HD1 -0.35 0.15 -0.04 -0.04 7.22 6.95 2uxkM1 TRP 66 HE1 -1.24 0.03 -0.09 -0.04 10.20 8.86 2uxkM1 TRP 66 HE3 -0.12 0.13 0.05 -0.04 7.59 7.61 2uxkM1 TRP 66 HZ2 -0.02 0.02 -0.05 -0.04 7.44 7.35 2uxkM1 TRP 66 HZ3 -0.10 -0.02 -0.02 -0.04 7.13 6.95 2uxkM1 TRP 66 HH2 -0.04 -0.01 -0.04 -0.04 7.19 7.07 2uxkM1 PHE 67 H 0.06 0.63 -0.03 -0.55 8.34 8.44 2uxkM1 PHE 67 HA -0.89 -0.00 0.41 -0.75 4.62 3.38 2uxkM1 PHE 67 HB2 -0.26 0.08 0.15 -0.04 3.15 3.07 2uxkM1 PHE 67 HB3 -0.66 0.11 0.20 -0.04 3.06 2.67 2uxkM1 PHE 67 HD2 -0.63 0.02 -0.03 -0.04 7.28 6.60 2uxkM1 PHE 67 HE2 -0.07 -0.00 -0.03 -0.04 7.38 7.24 2uxkM1 PHE 67 HZ -0.02 -0.00 -0.02 -0.04 7.32 7.23 2uxkM1 PHE 68 H -0.25 0.76 -0.06 -0.55 8.34 8.24 2uxkM1 PHE 68 HA -0.18 -0.02 0.50 -0.75 4.62 4.17 2uxkM1 PHE 68 HB2 -0.10 0.10 0.10 -0.04 3.15 3.21 2uxkM1 PHE 68 HB3 -0.04 -0.07 0.04 -0.04 3.06 2.94 2uxkM1 PHE 68 HD2 -0.04 -0.03 -0.09 -0.04 7.28 7.08 2uxkM1 PHE 68 HE2 0.11 -0.02 -0.03 -0.04 7.38 7.39 2uxkM1 PHE 68 HZ 0.08 -0.02 -0.01 -0.04 7.32 7.33 2uxkM1 THR 69 H -0.07 0.60 -0.18 -0.55 8.28 8.08 2uxkM1 THR 69 HA 0.06 -0.02 0.50 -0.75 4.39 4.18 2uxkM1 THR 69 HB -0.08 0.15 0.25 -0.04 4.32 4.60 2uxkM1 THR 69 HG23 0.05 -0.04 -0.03 -0.04 1.22 1.16 2uxkM1 ILE 70 H -0.41 0.54 -0.09 -0.55 8.25 7.74 2uxkM1 ILE 70 HA -0.17 0.01 0.49 -0.75 4.18 3.75 2uxkM1 ILE 70 HB -0.82 0.15 0.17 -0.04 1.89 1.35 2uxkM1 ILE 70 HG12 -0.41 -0.05 0.06 -0.04 1.49 1.05 2uxkM1 ILE 70 HG13 -0.70 0.05 0.10 -0.04 1.21 0.62 2uxkM1 ILE 70 HG23 -0.87 -0.02 -0.12 -0.04 0.93 -0.12 2uxkM1 ILE 70 HD13 -1.60 -0.01 -0.06 -0.04 0.88 -0.84 2uxkM1 GLY 71 H -0.42 0.60 -0.04 -0.55 8.43 8.03 2uxkM1 GLY 71 HA2 -0.32 0.00 0.34 -0.51 4.01 3.53 2uxkM1 GLY 71 HA3 -0.10 0.08 0.32 -0.51 4.01 3.80 2uxkM1 ILE 72 H 0.10 0.74 -0.12 -0.55 8.25 8.43 2uxkM1 ILE 72 HA 0.34 -0.02 0.48 -0.75 4.18 4.22 2uxkM1 ILE 72 HB 0.18 0.12 0.13 -0.04 1.89 2.29 2uxkM1 ILE 72 HG12 0.12 0.48 0.12 -0.04 1.49 2.18 2uxkM1 ILE 72 HG13 0.10 -0.06 0.01 -0.04 1.21 1.22 2uxkM1 ILE 72 HG23 0.31 -0.03 -0.03 -0.04 0.93 1.14 2uxkM1 ILE 72 HD13 0.09 -0.05 -0.03 -0.04 0.88 0.86 2uxkM1 TRP 73 H 0.28 0.49 -0.24 -0.55 7.97 7.95 2uxkM1 TRP 73 HA 0.10 -0.01 0.53 -0.75 4.62 4.48 2uxkM1 TRP 73 HB2 0.07 0.01 0.14 -0.04 3.23 3.41 2uxkM1 TRP 73 HB3 0.10 0.21 0.19 -0.04 3.23 3.69 2uxkM1 TRP 73 HD1 0.44 -0.02 -0.32 -0.04 7.22 7.27 2uxkM1 TRP 73 HE1 0.21 0.36 0.11 -0.04 10.20 10.85 2uxkM1 TRP 73 HE3 -0.07 -0.01 0.05 -0.04 7.59 7.52 2uxkM1 TRP 73 HZ2 0.18 0.05 0.10 -0.04 7.44 7.73 2uxkM1 TRP 73 HZ3 -0.35 -0.07 0.04 -0.04 7.13 6.71 2uxkM1 TRP 73 HH2 0.10 0.06 0.13 -0.04 7.19 7.43 2uxkM1 PHE 74 H 0.25 0.54 -0.13 -0.55 8.34 8.45 2uxkM1 PHE 74 HA -0.65 -0.00 0.43 -0.75 4.62 3.65 2uxkM1 PHE 74 HB2 -0.10 0.16 0.18 -0.04 3.15 3.34 2uxkM1 PHE 74 HB3 -0.64 -0.03 -0.02 -0.04 3.06 2.33 2uxkM1 PHE 74 HD2 0.03 -0.06 -0.09 -0.04 7.28 7.12 2uxkM1 PHE 74 HE2 0.17 -0.06 -0.08 -0.04 7.38 7.36 2uxkM1 PHE 74 HZ 0.12 0.01 -0.11 -0.04 7.32 7.30 2uxkM1 TRP 75 H 0.09 0.61 -0.09 -0.55 7.97 8.03 2uxkM1 TRP 75 HA -0.28 -0.01 0.35 -0.75 4.62 3.92 2uxkM1 TRP 75 HB2 -0.24 0.12 0.20 -0.04 3.23 3.27 2uxkM1 TRP 75 HB3 -0.51 -0.05 -0.02 -0.04 3.23 2.61 2uxkM1 TRP 75 HD1 -0.10 0.07 -0.22 -0.04 7.22 6.94 2uxkM1 TRP 75 HE1 -0.47 -0.02 -0.06 -0.04 10.20 9.61 2uxkM1 TRP 75 HE3 -0.10 -0.11 -0.14 -0.04 7.59 7.20 2uxkM1 TRP 75 HZ2 -0.61 -0.00 -0.04 -0.04 7.44 6.75 2uxkM1 TRP 75 HZ3 -0.04 -0.04 -0.50 -0.04 7.13 6.51 2uxkM1 TRP 75 HH2 -0.20 -0.04 -0.03 -0.04 7.19 6.88 2uxkM1 TYR 76 H -0.42 0.63 -0.13 -0.55 8.29 7.82 2uxkM1 TYR 76 HA -1.44 -0.04 0.45 -0.75 4.56 2.78 2uxkM1 TYR 76 HB2 -0.25 -0.04 0.13 -0.04 3.06 2.87 2uxkM1 TYR 76 HB3 -0.50 0.15 0.25 -0.04 2.98 2.83 2uxkM1 TYR 76 HD2 -0.74 0.05 0.02 -0.04 7.15 6.44 2uxkM1 TYR 76 HE2 -0.26 -0.00 -0.00 -0.04 6.85 6.54 2uxkM1 GLN 77 H -0.70 0.63 -0.12 -0.55 8.47 7.73 2uxkM1 GLN 77 HA -0.71 0.00 0.40 -0.75 4.36 3.29 2uxkM1 GLN 77 HB2 -0.79 0.09 0.18 -0.04 2.15 1.59 2uxkM1 GLN 77 HB3 -0.17 -0.05 0.05 -0.04 2.02 1.81 2uxkM1 GLN 77 HG2 -0.61 -0.05 0.08 -0.04 2.40 1.79 2uxkM1 GLN 77 HG3 -1.29 0.19 0.07 -0.04 2.39 1.32 2uxkM1 GLN 77 HE21 0.29 0.02 0.12 -0.04 6.97 7.36 2uxkM1 GLN 77 HE22 0.12 -0.02 0.08 -0.04 7.69 7.82 2uxkM1 ALA 78 H -0.67 0.46 -0.37 -0.55 8.40 7.26 2uxkM1 ALA 78 HA -0.05 0.08 0.53 -0.75 4.34 4.14 2uxkM1 ALA 78 HB3 -0.24 -0.01 -0.00 -0.04 1.41 1.12 2uxkM1 GLY 79 H -0.53 0.57 -0.46 -0.55 8.43 7.47 2uxkM1 GLY 79 HA2 -0.30 0.08 0.34 -0.51 4.01 3.62 2uxkM1 GLY 79 HA3 -0.10 -0.00 0.47 -0.51 4.01 3.87 2uxkM1 TRP 80 H -0.49 0.60 -0.18 -0.55 7.97 7.35 2uxkM1 TRP 80 HA 0.39 -0.02 0.18 -0.75 4.62 4.41 2uxkM1 TRP 80 HB2 0.03 0.13 -0.06 -0.04 3.23 3.29 2uxkM1 TRP 80 HB3 -0.01 -0.06 0.10 -0.04 3.23 3.22 2uxkM1 TRP 80 HD1 0.01 0.07 -0.27 -0.04 7.22 6.98 2uxkM1 TRP 80 HE1 0.09 -0.00 -0.03 -0.04 10.20 10.22 2uxkM1 TRP 80 HE3 -0.14 -0.01 -0.05 -0.04 7.59 7.36 2uxkM1 TRP 80 HZ2 0.18 -0.01 -0.01 -0.04 7.44 7.55 2uxkM1 TRP 80 HZ3 -0.10 -0.02 -0.01 -0.04 7.13 6.96 2uxkM1 TRP 80 HH2 0.08 0.00 -0.00 -0.04 7.19 7.23 2uxkM1 ASN 81 H 0.15 0.41 -0.74 -0.55 8.53 7.80 2uxkM1 ASN 81 HA 0.21 0.18 0.83 -0.75 4.76 5.23 2uxkM1 ASN 81 HB2 0.10 0.18 0.09 -0.04 2.88 3.20 2uxkM1 ASN 81 HB3 0.08 -0.00 0.18 -0.04 2.79 3.01 2uxkM1 ASN 81 HD21 0.05 -0.02 0.04 -0.04 7.03 7.05 2uxkM1 ASN 81 HD22 0.06 0.10 0.05 -0.04 7.74 7.90 2uxkM1 PRO 82 HA 0.34 0.09 0.39 -0.51 4.44 4.75 2uxkM1 PRO 82 HB2 0.19 0.01 0.04 -0.04 2.28 2.48 2uxkM1 PRO 82 HB3 0.36 0.05 0.07 -0.04 2.02 2.46 2uxkM1 PRO 82 HG2 0.15 0.05 0.10 -0.04 2.03 2.28 2uxkM1 PRO 82 HG3 0.30 0.10 0.06 -0.04 2.03 2.44 2uxkM1 PRO 82 HD2 0.16 0.03 0.25 -0.04 3.68 4.07 2uxkM1 PRO 82 HD3 0.23 0.43 0.40 -0.04 3.65 4.68 2uxkM1 ALA 83 H 0.12 0.17 -0.10 -0.55 8.40 8.05 2uxkM1 ALA 83 HA 0.06 0.11 0.53 -0.75 4.34 4.29 2uxkM1 ALA 83 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 2uxkM1 VAL 84 H 0.07 0.13 -0.24 -0.55 8.24 7.65 2uxkM1 VAL 84 HA -0.02 0.04 0.48 -0.75 4.13 3.88 2uxkM1 VAL 84 HB 0.05 0.19 0.17 -0.04 2.12 2.48 2uxkM1 VAL 84 HG13 0.04 0.01 -0.03 -0.04 0.97 0.95 2uxkM1 VAL 84 HG23 0.00 -0.02 0.03 -0.04 0.95 0.93 2uxkM1 PHE 85 H 0.11 0.38 -0.22 -0.55 8.34 8.05 2uxkM1 PHE 85 HA -0.07 0.06 0.33 -0.75 4.62 4.19 2uxkM1 PHE 85 HB2 -0.86 0.05 0.00 -0.04 3.15 2.29 2uxkM1 PHE 85 HB3 -0.43 0.14 0.14 -0.04 3.06 2.87 2uxkM1 PHE 85 HD2 -0.81 0.03 -0.18 -0.04 7.28 6.28 2uxkM1 PHE 85 HE2 -0.44 0.00 -0.07 -0.04 7.38 6.83 2uxkM1 PHE 85 HZ -0.19 -0.02 -0.03 -0.04 7.32 7.04 2uxkM1 LEU 86 H 0.06 0.43 -0.17 -0.55 8.37 8.15 2uxkM1 LEU 86 HA -0.17 0.04 0.47 -0.75 4.35 3.93 2uxkM1 LEU 86 HB2 0.02 0.08 0.17 -0.04 1.64 1.86 2uxkM1 LEU 86 HB3 -0.04 -0.02 0.00 -0.04 1.64 1.54 2uxkM1 LEU 86 HG 0.18 0.07 0.05 -0.04 1.64 1.89 2uxkM1 LEU 86 HD13 0.08 -0.02 -0.00 -0.04 0.93 0.95 2uxkM1 LEU 86 HD23 0.06 -0.01 0.00 -0.04 0.89 0.91 2uxkM1 ARG 87 H -0.07 0.49 -0.12 -0.55 8.46 8.20 2uxkM1 ARG 87 HA -0.12 0.02 0.44 -0.75 4.34 3.92 2uxkM1 ARG 87 HB2 -0.07 0.05 0.14 -0.04 1.90 1.98 2uxkM1 ARG 87 HB3 -0.12 0.04 0.17 -0.04 1.80 1.85 2uxkM1 ARG 87 HG2 -0.19 -0.00 -0.14 -0.04 1.67 1.30 2uxkM1 ARG 87 HG3 -0.10 -0.03 0.04 -0.04 1.67 1.54 2uxkM1 ARG 87 HD2 -0.11 -0.02 -0.02 -0.04 3.22 3.02 2uxkM1 ARG 87 HD3 -0.08 -0.02 -0.02 -0.04 3.22 3.05 2uxkM1 ASP 88 H -0.26 0.59 -0.20 -0.55 8.40 7.98 2uxkM1 ASP 88 HA -0.31 0.10 0.58 -0.75 4.63 4.25 2uxkM1 ASP 88 HB2 -0.64 0.24 0.07 -0.04 2.71 2.34 2uxkM1 ASP 88 HB3 -1.09 -0.08 0.10 -0.04 2.70 1.58 2uxkM1 LEU 89 H -0.39 0.32 -0.48 -0.55 8.37 7.28 2uxkM1 LEU 89 HA -0.23 0.06 0.35 -0.75 4.35 3.77 2uxkM1 LEU 89 HB2 -0.44 0.21 0.21 -0.04 1.64 1.58 2uxkM1 LEU 89 HB3 -0.55 -0.04 0.13 -0.04 1.64 1.15 2uxkM1 LEU 89 HG 0.03 -0.06 -0.15 -0.04 1.64 1.42 2uxkM1 LEU 89 HD13 -0.36 -0.01 0.02 -0.04 0.93 0.53 2uxkM1 LEU 89 HD23 -0.13 -0.01 0.00 -0.04 0.89 0.71 2uxkM1 PHE 90 H -0.46 0.19 -0.11 -0.55 8.34 7.41 2uxkM1 PHE 90 HA -0.43 0.04 0.55 -0.75 4.62 4.02 2uxkM1 PHE 90 HB2 -1.29 0.08 0.06 -0.04 3.15 1.95 2uxkM1 PHE 90 HB3 -1.87 -0.10 0.16 -0.04 3.06 1.21 2uxkM1 PHE 90 HD2 -0.28 0.01 -0.08 -0.04 7.28 6.89 2uxkM1 PHE 90 HE2 -0.05 0.01 -0.01 -0.04 7.38 7.30 2uxkM1 PHE 90 HZ -0.03 0.01 0.00 -0.04 7.32 7.26 2uxkM1 PHE 91 H -0.23 0.40 -0.39 -0.55 8.34 7.57 2uxkM1 PHE 91 HA -0.05 0.02 0.74 -0.75 4.62 4.58 2uxkM1 PHE 91 HB2 -0.51 0.14 0.07 -0.04 3.15 2.80 2uxkM1 PHE 91 HB3 -0.16 -0.02 0.07 -0.04 3.06 2.90 2uxkM1 PHE 91 HD2 -0.14 -0.02 -0.01 -0.04 7.28 7.07 2uxkM1 PHE 91 HE2 0.03 0.04 0.01 -0.04 7.38 7.42 2uxkM1 PHE 91 HZ 0.16 -0.00 -0.01 -0.04 7.32 7.43 2uxkM1 PHE 92 H -0.62 0.31 -0.04 -0.55 8.34 7.44 2uxkM1 PHE 92 HA -0.27 0.06 0.54 -0.75 4.62 4.20 2uxkM1 PHE 92 HB2 -2.18 0.05 0.09 -0.04 3.15 1.07 2uxkM1 PHE 92 HB3 -1.27 -0.06 0.06 -0.04 3.06 1.74 2uxkM1 PHE 92 HD2 -0.52 0.00 0.01 -0.04 7.28 6.73 2uxkM1 PHE 92 HE2 -0.46 0.13 -0.18 -0.04 7.38 6.83 2uxkM1 PHE 92 HZ -0.27 0.02 -0.24 -0.04 7.32 6.79 2uxkM1 SER 93 H 0.23 0.21 0.13 -0.55 8.46 8.49 2uxkM1 SER 93 HA 0.41 0.29 0.64 -0.75 4.49 5.07 2uxkM1 SER 93 HB2 0.19 0.03 -0.34 -0.04 3.95 3.79 2uxkM1 SER 93 HB3 0.25 -0.01 -0.06 -0.04 3.93 4.07 2uxkM1 LEU 94 H 0.59 0.62 0.21 -0.55 8.37 9.24 2uxkM1 LEU 94 HA -0.03 0.11 0.89 -0.75 4.35 4.57 2uxkM1 LEU 94 HB2 0.22 0.01 0.11 -0.04 1.64 1.94 2uxkM1 LEU 94 HB3 0.40 -0.03 0.24 -0.04 1.64 2.21 2uxkM1 LEU 94 HG 0.30 0.02 -0.26 -0.04 1.64 1.67 2uxkM1 LEU 94 HD13 -0.84 -0.04 -0.04 -0.04 0.93 -0.03 2uxkM1 LEU 94 HD23 0.00 0.02 -0.20 -0.04 0.89 0.66 2uxkM1 GLU 95 H 0.03 0.17 0.09 -0.55 8.60 8.34 2uxkM1 GLU 95 HA -0.01 0.12 0.42 -0.75 4.29 4.07 2uxkM1 GLU 95 HB2 0.05 -0.05 0.02 -0.04 2.09 2.07 2uxkM1 GLU 95 HB3 -0.01 0.16 -0.04 -0.04 1.99 2.06 2uxkM1 GLU 95 HG2 0.22 -0.03 -0.25 -0.04 2.34 2.23 2uxkM1 GLU 95 HG3 0.16 -0.00 -0.04 -0.04 2.34 2.42 2uxkM1 PRO 96 HA -0.97 -0.01 0.43 -0.51 4.44 3.38 2uxkM1 PRO 96 HB2 -0.62 0.10 -0.31 -0.04 2.28 1.41 2uxkM1 PRO 96 HB3 -2.07 0.02 -0.05 -0.04 2.02 -0.12 2uxkM1 PRO 96 HG2 -0.28 0.01 -0.10 -0.04 2.03 1.62 2uxkM1 PRO 96 HG3 -0.42 0.30 -0.18 -0.04 2.03 1.68 2uxkM1 PRO 96 HD2 -0.23 0.01 0.10 -0.04 3.68 3.53 2uxkM1 PRO 96 HD3 -0.72 0.15 -0.09 -0.04 3.65 2.96 2uxkM1 PRO 97 HA -0.02 0.12 0.32 -0.51 4.44 4.36 2uxkM1 PRO 97 HB2 0.16 0.05 -0.06 -0.04 2.28 2.39 2uxkM1 PRO 97 HB3 0.05 -0.00 0.13 -0.04 2.02 2.16 2uxkM1 PRO 97 HG2 0.22 0.09 0.01 -0.04 2.03 2.31 2uxkM1 PRO 97 HG3 0.05 -0.06 0.03 -0.04 2.03 2.00 2uxkM1 PRO 97 HD2 -0.21 0.11 0.03 -0.04 3.68 3.57 2uxkM1 PRO 97 HD3 -0.10 0.11 0.19 -0.04 3.65 3.81 2uxkM1 ALA 98 H 0.14 0.08 0.16 -0.55 8.40 8.23 2uxkM1 ALA 98 HA 0.05 0.21 0.54 -0.75 4.34 4.39 2uxkM1 ALA 98 HB3 0.14 -0.01 0.14 -0.04 1.41 1.63 2uxkM1 PRO 99 HA 0.01 0.07 0.35 -0.51 4.44 4.36 2uxkM1 PRO 99 HB2 -0.02 0.03 -0.05 -0.04 2.28 2.20 2uxkM1 PRO 99 HB3 -0.02 0.10 0.07 -0.04 2.02 2.13 2uxkM1 PRO 99 HG2 -0.00 0.03 0.07 -0.04 2.03 2.08 2uxkM1 PRO 99 HG3 0.00 0.13 0.06 -0.04 2.03 2.18 2uxkM1 PRO 99 HD2 0.03 0.04 0.21 -0.04 3.68 3.91 2uxkM1 PRO 99 HD3 0.03 0.23 0.23 -0.04 3.65 4.09 2uxkM1 GLU 100 H -0.01 0.07 -0.30 -0.55 8.60 7.82 2uxkM1 GLU 100 HA -0.08 0.13 0.41 -0.75 4.29 4.00 2uxkM1 GLU 100 HB2 -0.29 -0.00 -0.03 -0.04 2.09 1.73 2uxkM1 GLU 100 HB3 -0.17 0.02 0.08 -0.04 1.99 1.89 2uxkM1 GLU 100 HG2 -0.08 0.02 0.02 -0.04 2.34 2.26 2uxkM1 GLU 100 HG3 -0.06 0.02 0.01 -0.04 2.34 2.28 2uxkM1 TYR 101 H 0.11 0.29 -0.27 -0.55 8.29 7.87 2uxkM1 TYR 101 HA 0.02 0.07 0.60 -0.75 4.56 4.50 2uxkM1 TYR 101 HB2 0.06 0.19 0.07 -0.04 3.06 3.33 2uxkM1 TYR 101 HB3 0.08 -0.03 0.06 -0.04 2.98 3.05 2uxkM1 TYR 101 HD2 0.04 -0.03 0.01 -0.04 7.15 7.13 2uxkM1 TYR 101 HE2 0.04 0.00 0.01 -0.04 6.85 6.86 2uxkM1 GLY 102 H 0.03 0.36 -0.45 -0.55 8.43 7.83 2uxkM1 GLY 102 HA2 -0.07 0.23 0.48 -0.51 4.01 4.13 2uxkM1 GLY 102 HA3 -0.06 -0.03 0.45 -0.51 4.01 3.86 2uxkM1 LEU 103 H -0.16 0.16 0.20 -0.55 8.37 8.02 2uxkM1 LEU 103 HA -0.80 0.08 0.71 -0.75 4.35 3.58 2uxkM1 LEU 103 HB2 -0.29 -0.00 0.06 -0.04 1.64 1.37 2uxkM1 LEU 103 HB3 -0.45 -0.03 0.10 -0.04 1.64 1.23 2uxkM1 LEU 103 HG -0.50 0.05 -0.47 -0.04 1.64 0.68 2uxkM1 LEU 103 HD13 -0.36 0.04 0.02 -0.04 0.93 0.59 2uxkM1 LEU 103 HD23 -1.54 0.02 -0.28 -0.04 0.89 -0.96 2uxkM1 SER 104 H 0.06 0.50 -0.06 -0.55 8.46 8.41 2uxkM1 SER 104 HA -0.09 -0.00 0.34 -0.75 4.49 3.97 2uxkM1 SER 104 HB2 0.04 0.01 0.12 -0.04 3.95 4.07 2uxkM1 SER 104 HB3 0.14 0.43 0.21 -0.04 3.93 4.67 2uxkM1 PHE 105 H -0.01 0.14 0.18 -0.55 8.34 8.09 2uxkM1 PHE 105 HA 0.06 0.21 0.71 -0.75 4.62 4.84 2uxkM1 PHE 105 HB2 0.04 -0.03 0.11 -0.04 3.15 3.23 2uxkM1 PHE 105 HB3 -0.01 -0.00 0.19 -0.04 3.06 3.19 2uxkM1 PHE 105 HD2 0.02 -0.00 0.00 -0.04 7.28 7.25 2uxkM1 PHE 105 HE2 -0.01 -0.00 -0.00 -0.04 7.38 7.32 2uxkM1 PHE 105 HZ 0.21 -0.01 0.00 -0.04 7.32 7.49 2uxkM1 ALA 106 H 0.13 0.04 -0.42 -0.55 8.40 7.61 2uxkM1 ALA 106 HA 0.06 0.19 0.66 -0.75 4.34 4.50 2uxkM1 ALA 106 HB3 0.10 -0.00 0.03 -0.04 1.41 1.50 2uxkM1 ALA 107 H 0.02 0.17 -0.41 -0.55 8.40 7.63 2uxkM1 ALA 107 HA -0.96 0.06 0.50 -0.75 4.34 3.19 2uxkM1 ALA 107 HB3 -0.19 0.07 0.00 -0.04 1.41 1.25 2uxkM1 PRO 108 HA -0.05 0.11 0.44 -0.51 4.44 4.43 2uxkM1 PRO 108 HB2 -0.01 -0.15 -0.03 -0.04 2.28 2.05 2uxkM1 PRO 108 HB3 -0.00 0.09 0.13 -0.04 2.02 2.20 2uxkM1 PRO 108 HG2 -0.10 -0.02 0.10 -0.04 2.03 1.98 2uxkM1 PRO 108 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 2uxkM1 PRO 108 HD2 -1.05 0.13 0.27 -0.04 3.68 2.99 2uxkM1 PRO 108 HD3 -0.40 0.23 0.24 -0.04 3.65 3.68 2uxkM1 LEU 109 H -0.02 0.22 0.16 -0.55 8.37 8.18 2uxkM1 LEU 109 HA -0.05 0.01 0.35 -0.75 4.35 3.90 2uxkM1 LEU 109 HB2 0.00 0.03 0.18 -0.04 1.64 1.82 2uxkM1 LEU 109 HB3 0.01 0.05 0.02 -0.04 1.64 1.68 2uxkM1 LEU 109 HG 0.01 0.05 0.03 -0.04 1.64 1.69 2uxkM1 LEU 109 HD13 0.04 0.01 -0.04 -0.04 0.93 0.89 2uxkM1 LEU 109 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.78 2uxkM1 LYS 110 H 0.01 0.11 -0.21 -0.55 8.42 7.78 2uxkM1 LYS 110 HA -0.12 0.15 0.57 -0.75 4.32 4.16 2uxkM1 LYS 110 HB2 0.14 0.02 0.02 -0.04 1.87 2.01 2uxkM1 LYS 110 HB3 0.38 0.07 0.14 -0.04 1.79 2.34 2uxkM1 LYS 110 HG2 0.11 -0.02 -0.10 -0.04 1.46 1.41 2uxkM1 LYS 110 HG3 0.08 -0.03 0.01 -0.04 1.46 1.48 2uxkM1 LYS 110 HD2 0.13 0.03 0.02 -0.04 1.69 1.83 2uxkM1 LYS 110 HD3 -0.18 0.04 0.01 -0.04 1.68 1.51 2uxkM1 LYS 110 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 2uxkM1 LYS 110 HE3 0.07 0.02 0.00 -0.04 2.99 3.05 2uxkM1 GLU 111 H -0.06 0.33 -0.54 -0.55 8.60 7.78 2uxkM1 GLU 111 HA -0.00 0.25 0.78 -0.75 4.29 4.56 2uxkM1 GLU 111 HB2 -0.05 -0.03 0.15 -0.04 2.09 2.12 2uxkM1 GLU 111 HB3 0.04 -0.01 0.19 -0.04 1.99 2.17 2uxkM1 GLU 111 HG2 0.11 0.10 -0.03 -0.04 2.34 2.48 2uxkM1 GLU 111 HG3 0.09 -0.14 -0.47 -0.04 2.34 1.78 2uxkM1 GLY 112 H -0.14 0.14 -0.22 -0.55 8.43 7.67 2uxkM1 GLY 112 HA2 -0.01 0.16 0.19 -0.51 4.01 3.85 2uxkM1 GLY 112 HA3 -0.05 0.21 0.78 -0.51 4.01 4.44 2uxkM1 GLY 113 H -0.08 0.55 -0.37 -0.55 8.43 7.98 2uxkM1 GLY 113 HA2 -0.02 0.11 0.29 -0.51 4.01 3.89 2uxkM1 GLY 113 HA3 -0.05 0.06 0.02 -0.51 4.01 3.53 2uxkM1 LEU 114 H -0.11 0.55 0.08 -0.55 8.37 8.34 2uxkM1 LEU 114 HA -0.04 0.03 0.55 -0.75 4.35 4.13 2uxkM1 LEU 114 HB2 -0.15 0.13 0.16 -0.04 1.64 1.74 2uxkM1 LEU 114 HB3 -0.32 0.01 0.03 -0.04 1.64 1.32 2uxkM1 LEU 114 HG -0.03 -0.04 -0.01 -0.04 1.64 1.51 2uxkM1 LEU 114 HD13 0.05 -0.01 0.04 -0.04 0.93 0.97 2uxkM1 LEU 114 HD23 0.04 0.02 0.01 -0.04 0.89 0.91 2uxkM1 TRP 115 H 0.08 0.09 -0.43 -0.55 7.97 7.16 2uxkM1 TRP 115 HA 0.06 0.02 0.38 -0.75 4.62 4.32 2uxkM1 TRP 115 HB2 -0.11 0.09 -0.25 -0.04 3.23 2.92 2uxkM1 TRP 115 HB3 -0.09 0.14 0.05 -0.04 3.23 3.29 2uxkM1 TRP 115 HD1 -0.03 0.14 -0.24 -0.04 7.22 7.05 2uxkM1 TRP 115 HE1 -0.65 0.29 0.07 -0.04 10.20 9.87 2uxkM1 TRP 115 HE3 -0.18 0.04 -0.22 -0.04 7.59 7.19 2uxkM1 TRP 115 HZ2 -0.11 0.03 0.02 -0.04 7.44 7.33 2uxkM1 TRP 115 HZ3 -0.60 -0.02 -0.01 -0.04 7.13 6.47 2uxkM1 TRP 115 HH2 0.07 0.16 0.09 -0.04 7.19 7.48 2uxkM1 LEU 116 H 0.20 0.59 -0.08 -0.55 8.37 8.53 2uxkM1 LEU 116 HA -0.29 0.05 0.47 -0.75 4.35 3.82 2uxkM1 LEU 116 HB2 -0.06 0.14 0.19 -0.04 1.64 1.88 2uxkM1 LEU 116 HB3 -0.22 -0.06 0.03 -0.04 1.64 1.35 2uxkM1 LEU 116 HG 0.17 0.08 0.06 -0.04 1.64 1.91 2uxkM1 LEU 116 HD13 0.15 -0.00 -0.03 -0.04 0.93 1.01 2uxkM1 LEU 116 HD23 -0.73 -0.01 0.01 -0.04 0.89 0.12 2uxkM1 ILE 117 H -0.11 0.45 -0.19 -0.55 8.25 7.85 2uxkM1 ILE 117 HA -0.27 -0.00 0.43 -0.75 4.18 3.58 2uxkM1 ILE 117 HB -0.05 0.08 0.21 -0.04 1.89 2.10 2uxkM1 ILE 117 HG12 -0.21 -0.05 0.03 -0.04 1.49 1.22 2uxkM1 ILE 117 HG13 -0.15 0.13 0.07 -0.04 1.21 1.22 2uxkM1 ILE 117 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 2uxkM1 ILE 117 HD13 -0.04 -0.03 -0.04 -0.04 0.88 0.73 2uxkM1 ALA 118 H -0.06 0.74 0.02 -0.55 8.40 8.55 2uxkM1 ALA 118 HA 0.24 -0.03 0.52 -0.75 4.34 4.32 2uxkM1 ALA 118 HB3 -0.18 0.02 0.13 -0.04 1.41 1.34 2uxkM1 SER 119 H -0.35 0.68 -0.23 -0.55 8.46 8.01 2uxkM1 SER 119 HA -0.10 -0.04 0.34 -0.75 4.49 3.94 2uxkM1 SER 119 HB2 -0.64 0.09 0.17 -0.04 3.95 3.54 2uxkM1 SER 119 HB3 -0.42 -0.05 0.03 -0.04 3.93 3.45 2uxkM1 PHE 120 H -0.10 0.68 -0.04 -0.55 8.34 8.33 2uxkM1 PHE 120 HA -0.13 -0.00 0.54 -0.75 4.62 4.27 2uxkM1 PHE 120 HB2 -0.34 0.04 0.13 -0.04 3.15 2.95 2uxkM1 PHE 120 HB3 -0.45 0.13 0.20 -0.04 3.06 2.91 2uxkM1 PHE 120 HD2 -0.50 0.04 -0.05 -0.04 7.28 6.73 2uxkM1 PHE 120 HE2 -0.07 -0.01 -0.03 -0.04 7.38 7.23 2uxkM1 PHE 120 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.23 2uxkM1 PHE 121 H -0.00 0.60 -0.10 -0.55 8.34 8.28 2uxkM1 PHE 121 HA -0.06 -0.04 0.47 -0.75 4.62 4.24 2uxkM1 PHE 121 HB2 0.12 0.18 0.18 -0.04 3.15 3.59 2uxkM1 PHE 121 HB3 0.07 0.09 0.07 -0.04 3.06 3.24 2uxkM1 PHE 121 HD2 0.09 -0.02 -0.07 -0.04 7.28 7.24 2uxkM1 PHE 121 HE2 0.14 -0.03 -0.05 -0.04 7.38 7.39 2uxkM1 PHE 121 HZ 0.09 -0.02 -0.03 -0.04 7.32 7.32 2uxkM1 MET 122 H 0.05 0.57 -0.10 -0.55 8.47 8.44 2uxkM1 MET 122 HA -0.42 -0.02 0.50 -0.75 4.52 3.82 2uxkM1 MET 122 HB2 -0.96 0.07 0.10 -0.04 2.15 1.33 2uxkM1 MET 122 HB3 -0.11 0.13 0.09 -0.04 2.03 2.10 2uxkM1 MET 122 HG2 -0.55 -0.08 -0.03 -0.04 2.63 1.92 2uxkM1 MET 122 HG3 -1.99 -0.04 0.03 -0.04 2.56 0.52 2uxkM1 MET 122 HE3 -0.39 -0.01 -0.03 -0.04 2.10 1.63 2uxkM1 PHE 123 H 0.16 0.70 -0.12 -0.55 8.34 8.53 2uxkM1 PHE 123 HA 0.52 -0.02 0.41 -0.75 4.62 4.77 2uxkM1 PHE 123 HB2 -0.01 0.17 0.17 -0.04 3.15 3.43 2uxkM1 PHE 123 HB3 -0.17 0.14 0.20 -0.04 3.06 3.19 2uxkM1 PHE 123 HD2 -0.12 0.02 -0.10 -0.04 7.28 7.04 2uxkM1 PHE 123 HE2 -0.44 -0.01 -0.03 -0.04 7.38 6.85 2uxkM1 PHE 123 HZ -0.45 -0.01 -0.02 -0.04 7.32 6.79 2uxkM1 VAL 124 H -0.02 0.53 -0.14 -0.55 8.24 8.06 2uxkM1 VAL 124 HA 0.13 0.02 0.48 -0.75 4.13 4.00 2uxkM1 VAL 124 HB 0.02 -0.04 0.07 -0.04 2.12 2.13 2uxkM1 VAL 124 HG13 -0.47 0.03 0.08 -0.04 0.97 0.57 2uxkM1 VAL 124 HG23 0.11 -0.02 -0.11 -0.04 0.95 0.89 2uxkM1 ALA 125 H -0.00 0.64 -0.11 -0.55 8.40 8.38 2uxkM1 ALA 125 HA 0.05 -0.02 0.51 -0.75 4.34 4.12 2uxkM1 ALA 125 HB3 -0.14 0.02 0.09 -0.04 1.41 1.34 2uxkM1 VAL 126 H -0.24 0.68 -0.17 -0.55 8.24 7.97 2uxkM1 VAL 126 HA -0.23 0.02 0.39 -0.75 4.13 3.56 2uxkM1 VAL 126 HB -1.00 0.14 0.12 -0.04 2.12 1.34 2uxkM1 VAL 126 HG13 -1.36 -0.02 -0.12 -0.04 0.97 -0.57 2uxkM1 VAL 126 HG23 -1.07 0.02 0.02 -0.04 0.95 -0.12 2uxkM1 TRP 127 H -0.02 0.57 -0.04 -0.55 7.97 7.93 2uxkM1 TRP 127 HA -0.04 0.02 0.50 -0.75 4.62 4.36 2uxkM1 TRP 127 HB2 -0.24 0.18 0.18 -0.04 3.23 3.32 2uxkM1 TRP 127 HB3 -0.08 -0.06 0.03 -0.04 3.23 3.08 2uxkM1 TRP 127 HD1 -1.61 0.15 0.07 -0.04 7.22 5.78 2uxkM1 TRP 127 HE1 -0.62 0.02 -0.01 -0.04 10.20 9.55 2uxkM1 TRP 127 HE3 -0.19 -0.08 0.07 -0.04 7.59 7.35 2uxkM1 TRP 127 HZ2 -0.15 0.03 -0.04 -0.04 7.44 7.24 2uxkM1 TRP 127 HZ3 -1.34 -0.02 -0.01 -0.04 7.13 5.71 2uxkM1 TRP 127 HH2 -0.39 0.01 -0.02 -0.04 7.19 6.75 2uxkM1 SER 128 H 0.19 0.74 -0.07 -0.55 8.46 8.77 2uxkM1 SER 128 HA 0.18 -0.01 0.64 -0.75 4.49 4.56 2uxkM1 SER 128 HB2 0.12 -0.07 0.07 -0.04 3.95 4.03 2uxkM1 SER 128 HB3 0.14 -0.03 0.10 -0.04 3.93 4.10 2uxkM1 TRP 129 H 0.30 0.55 -0.20 -0.55 7.97 8.07 2uxkM1 TRP 129 HA 0.03 -0.03 0.47 -0.75 4.62 4.34 2uxkM1 TRP 129 HB2 -0.03 0.17 0.17 -0.04 3.23 3.50 2uxkM1 TRP 129 HB3 0.09 0.11 0.12 -0.04 3.23 3.50 2uxkM1 TRP 129 HD1 -0.16 0.01 -0.14 -0.04 7.22 6.88 2uxkM1 TRP 129 HE1 -0.26 -0.01 -0.02 -0.04 10.20 9.86 2uxkM1 TRP 129 HE3 -0.03 0.01 -0.01 -0.04 7.59 7.51 2uxkM1 TRP 129 HZ2 -0.11 -0.00 -0.01 -0.04 7.44 7.28 2uxkM1 TRP 129 HZ3 -0.03 0.01 0.00 -0.04 7.13 7.07 2uxkM1 TRP 129 HH2 -0.05 0.01 0.00 -0.04 7.19 7.11 2uxkM1 TRP 130 H 0.39 0.48 -0.24 -0.55 7.97 8.05 2uxkM1 TRP 130 HA 0.35 0.00 0.48 -0.75 4.62 4.70 2uxkM1 TRP 130 HB2 -0.47 0.05 0.09 -0.04 3.23 2.86 2uxkM1 TRP 130 HB3 0.06 0.13 0.18 -0.04 3.23 3.56 2uxkM1 TRP 130 HD1 -0.13 -0.04 -0.01 -0.04 7.22 7.00 2uxkM1 TRP 130 HE1 0.13 0.39 0.05 -0.04 10.20 10.72 2uxkM1 TRP 130 HE3 0.25 0.10 -0.05 -0.04 7.59 7.85 2uxkM1 TRP 130 HZ2 0.37 -0.01 -0.08 -0.04 7.44 7.68 2uxkM1 TRP 130 HZ3 0.02 0.00 -0.02 -0.04 7.13 7.09 2uxkM1 TRP 130 HH2 0.08 0.00 -0.03 -0.04 7.19 7.19 2uxkM1 GLY 131 H 0.32 0.57 -0.05 -0.55 8.43 8.72 2uxkM1 GLY 131 HA2 -0.41 0.00 0.48 -0.51 4.01 3.56 2uxkM1 GLY 131 HA3 -0.01 0.08 0.35 -0.51 4.01 3.92 2uxkM1 ARG 132 H -0.19 0.56 -0.31 -0.55 8.46 7.97 2uxkM1 ARG 132 HA -0.29 -0.07 0.43 -0.75 4.34 3.66 2uxkM1 ARG 132 HB2 -0.35 -0.08 0.04 -0.04 1.90 1.47 2uxkM1 ARG 132 HB3 -0.68 0.20 0.17 -0.04 1.80 1.45 2uxkM1 ARG 132 HG2 -0.77 0.01 -0.24 -0.04 1.67 0.62 2uxkM1 ARG 132 HG3 -0.45 -0.07 0.00 -0.04 1.67 1.11 2uxkM1 ARG 132 HD2 -0.72 -0.06 -0.01 -0.04 3.22 2.39 2uxkM1 ARG 132 HD3 -2.56 0.04 0.01 -0.04 3.22 0.67 2uxkM1 THR 133 H -0.39 0.53 -0.09 -0.55 8.28 7.78 2uxkM1 THR 133 HA -0.35 0.03 0.47 -0.75 4.39 3.78 2uxkM1 THR 133 HB -0.21 -0.14 -0.02 -0.04 4.32 3.91 2uxkM1 THR 133 HG23 -0.17 0.09 0.04 -0.04 1.22 1.13 2uxkM1 TYR 134 H -0.49 0.48 -0.29 -0.55 8.29 7.43 2uxkM1 TYR 134 HA -0.56 -0.02 0.59 -0.75 4.56 3.81 2uxkM1 TYR 134 HB2 -1.18 0.02 0.13 -0.04 3.06 1.98 2uxkM1 TYR 134 HB3 -0.65 0.16 0.24 -0.04 2.98 2.68 2uxkM1 TYR 134 HD2 -0.62 0.00 -0.15 -0.04 7.15 6.34 2uxkM1 TYR 134 HE2 -0.22 -0.00 -0.02 -0.04 6.85 6.56 2uxkM1 LEU 135 H -0.20 0.73 0.14 -0.55 8.37 8.49 2uxkM1 LEU 135 HA -0.10 0.01 0.40 -0.75 4.35 3.91 2uxkM1 LEU 135 HB2 -0.19 0.04 0.12 -0.04 1.64 1.57 2uxkM1 LEU 135 HB3 -0.15 -0.04 0.05 -0.04 1.64 1.45 2uxkM1 LEU 135 HG -0.09 0.12 0.09 -0.04 1.64 1.73 2uxkM1 LEU 135 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.76 2uxkM1 LEU 135 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2uxkM1 ARG 136 H -0.31 0.67 -0.14 -0.55 8.46 8.12 2uxkM1 ARG 136 HA -0.36 0.02 0.40 -0.75 4.34 3.64 2uxkM1 ARG 136 HB2 -0.30 0.07 0.09 -0.04 1.90 1.72 2uxkM1 ARG 136 HB3 -0.26 -0.03 -0.01 -0.04 1.80 1.46 2uxkM1 ARG 136 HG2 -0.37 0.19 0.08 -0.04 1.67 1.53 2uxkM1 ARG 136 HG3 -0.30 -0.03 -0.00 -0.04 1.67 1.30 2uxkM1 ARG 136 HD2 -0.42 -0.00 -0.02 -0.04 3.22 2.73 2uxkM1 ARG 136 HD3 -0.54 0.00 0.01 -0.04 3.22 2.64 2uxkM1 ALA 137 H -0.32 0.32 -0.34 -0.55 8.40 7.51 2uxkM1 ALA 137 HA -0.21 0.02 0.52 -0.75 4.34 3.92 2uxkM1 ALA 137 HB3 -0.35 0.07 0.08 -0.04 1.41 1.18 2uxkM1 GLN 138 H -0.33 0.49 -0.04 -0.55 8.47 8.04 2uxkM1 GLN 138 HA -0.21 0.08 0.44 -0.75 4.36 3.91 2uxkM1 GLN 138 HB2 -0.28 0.05 0.08 -0.04 2.15 1.96 2uxkM1 GLN 138 HB3 -0.14 0.06 0.16 -0.04 2.02 2.06 2uxkM1 GLN 138 HG2 -0.07 0.00 -0.16 -0.04 2.40 2.12 2uxkM1 GLN 138 HG3 -0.08 -0.01 0.03 -0.04 2.39 2.29 2uxkM1 GLN 138 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 2uxkM1 GLN 138 HE22 -0.04 0.04 -0.03 -0.04 7.69 7.62 2uxkM1 ALA 139 H -0.19 0.66 -0.12 -0.55 8.40 8.20 2uxkM1 ALA 139 HA -0.10 0.04 0.34 -0.75 4.34 3.87 2uxkM1 ALA 139 HB3 -0.18 0.01 -0.05 -0.04 1.41 1.14 2uxkM1 LEU 140 H -0.16 0.27 -0.76 -0.55 8.37 7.18 2uxkM1 LEU 140 HA -0.09 0.09 0.82 -0.75 4.35 4.42 2uxkM1 LEU 140 HB2 -0.13 0.08 0.13 -0.04 1.64 1.68 2uxkM1 LEU 140 HB3 -0.09 -0.09 0.13 -0.04 1.64 1.55 2uxkM1 LEU 140 HG -0.13 0.00 -0.21 -0.04 1.64 1.25 2uxkM1 LEU 140 HD13 -0.12 0.02 -0.02 -0.04 0.93 0.76 2uxkM1 LEU 140 HD23 -0.07 -0.00 -0.14 -0.04 0.89 0.63 2uxkM1 GLY 141 H -0.11 0.46 -0.20 -0.55 8.43 8.03 2uxkM1 GLY 141 HA2 -0.08 0.03 0.34 -0.51 4.01 3.79 2uxkM1 GLY 141 HA3 -0.06 -0.00 0.49 -0.51 4.01 3.92 2uxkM1 MET 142 H -0.13 0.52 -0.12 -0.55 8.47 8.20 2uxkM1 MET 142 HA -0.07 0.07 0.58 -0.75 4.52 4.35 2uxkM1 MET 142 HB2 -0.15 0.01 0.11 -0.04 2.15 2.08 2uxkM1 MET 142 HB3 -0.10 -0.10 0.12 -0.04 2.03 1.91 2uxkM1 MET 142 HG2 -0.08 -0.03 -0.03 -0.04 2.63 2.44 2uxkM1 MET 142 HG3 -0.10 0.13 -0.21 -0.04 2.56 2.34 2uxkM1 MET 142 HE3 -0.09 -0.02 0.01 -0.04 2.10 1.97 2uxkM1 GLY 143 H -0.02 0.07 0.16 -0.55 8.43 8.09 2uxkM1 GLY 143 HA2 -0.04 0.13 0.53 -0.51 4.01 4.12 2uxkM1 GLY 143 HA3 0.16 -0.02 0.35 -0.51 4.01 3.99 2uxkM1 LYS 144 H -0.20 0.17 0.11 -0.55 8.42 7.95 2uxkM1 LYS 144 HA -0.53 0.25 0.73 -0.75 4.32 4.02 2uxkM1 LYS 144 HB2 -0.82 0.02 0.11 -0.04 1.87 1.14 2uxkM1 LYS 144 HB3 -1.24 -0.03 0.17 -0.04 1.79 0.65 2uxkM1 LYS 144 HG2 -0.32 -0.02 0.00 -0.04 1.46 1.09 2uxkM1 LYS 144 HG3 -0.52 0.03 0.01 -0.04 1.46 0.94 2uxkM1 LYS 144 HD2 -1.69 -0.03 0.02 -0.04 1.69 -0.05 2uxkM1 LYS 144 HD3 -0.65 0.11 -0.36 -0.04 1.68 0.74 2uxkM1 LYS 144 HE2 -0.62 -0.04 -0.03 -0.04 2.99 2.25 2uxkM1 LYS 144 HE3 -0.66 -0.03 -0.04 -0.04 2.99 2.22 2uxkM1 HIS 145 H 0.10 0.19 -0.37 -0.55 8.41 7.78 2uxkM1 HIS 145 HA 0.08 0.08 0.27 -0.75 4.63 4.31 2uxkM1 HIS 145 HB2 -0.07 0.03 0.03 -0.04 3.26 3.22 2uxkM1 HIS 145 HB3 -0.03 0.06 0.02 -0.04 3.20 3.21 2uxkM1 HIS 145 HD2 0.03 0.04 -0.01 -0.04 6.97 6.99 2uxkM1 HIS 145 HE1 0.01 0.03 0.04 -0.04 7.75 7.79 2uxkM1 THR 146 H -0.09 0.15 -0.18 -0.55 8.28 7.61 2uxkM1 THR 146 HA -0.01 0.09 0.50 -0.75 4.39 4.22 2uxkM1 THR 146 HB -0.17 0.05 0.08 -0.04 4.32 4.24 2uxkM1 THR 146 HG23 -0.09 0.02 -0.06 -0.04 1.22 1.05 2uxkM1 ALA 147 H -0.33 0.14 -0.20 -0.55 8.40 7.47 2uxkM1 ALA 147 HA 0.03 0.05 0.38 -0.75 4.34 4.04 2uxkM1 ALA 147 HB3 -0.68 0.04 -0.01 -0.04 1.41 0.71 2uxkM1 TRP 148 H -0.18 0.45 -0.22 -0.55 7.97 7.46 2uxkM1 TRP 148 HA 0.19 0.07 0.48 -0.75 4.62 4.61 2uxkM1 TRP 148 HB2 -0.07 0.01 0.09 -0.04 3.23 3.22 2uxkM1 TRP 148 HB3 -0.05 -0.00 0.01 -0.04 3.23 3.15 2uxkM1 TRP 148 HD1 -0.25 -0.08 -0.16 -0.04 7.22 6.69 2uxkM1 TRP 148 HE1 -0.08 -0.04 -0.04 -0.04 10.20 10.00 2uxkM1 TRP 148 HE3 0.33 0.03 -0.14 -0.04 7.59 7.76 2uxkM1 TRP 148 HZ2 0.17 0.00 -0.01 -0.04 7.44 7.56 2uxkM1 TRP 148 HZ3 0.57 0.02 -0.06 -0.04 7.13 7.62 2uxkM1 TRP 148 HH2 0.27 0.02 -0.03 -0.04 7.19 7.41 2uxkM1 ALA 149 H 0.16 0.66 0.01 -0.55 8.40 8.69 2uxkM1 ALA 149 HA 0.02 0.02 0.52 -0.75 4.34 4.15 2uxkM1 ALA 149 HB3 0.03 0.01 0.16 -0.04 1.41 1.56 2uxkM1 PHE 150 H 0.32 0.67 -0.12 -0.55 8.34 8.66 2uxkM1 PHE 150 HA 0.06 -0.02 0.40 -0.75 4.62 4.30 2uxkM1 PHE 150 HB2 0.10 0.05 0.09 -0.04 3.15 3.35 2uxkM1 PHE 150 HB3 0.32 0.10 0.11 -0.04 3.06 3.55 2uxkM1 PHE 150 HD2 0.12 -0.03 0.07 -0.04 7.28 7.39 2uxkM1 PHE 150 HE2 0.06 -0.01 -0.16 -0.04 7.38 7.23 2uxkM1 PHE 150 HZ -0.19 0.02 -0.02 -0.04 7.32 7.09 2uxkM1 LEU 151 H 0.32 0.42 -0.36 -0.55 8.37 8.20 2uxkM1 LEU 151 HA -0.27 -0.02 0.46 -0.75 4.35 3.77 2uxkM1 LEU 151 HB2 0.35 0.16 0.21 -0.04 1.64 2.32 2uxkM1 LEU 151 HB3 0.13 0.08 0.05 -0.04 1.64 1.86 2uxkM1 LEU 151 HG -0.02 -0.04 0.01 -0.04 1.64 1.55 2uxkM1 LEU 151 HD13 -0.57 -0.01 0.02 -0.04 0.93 0.32 2uxkM1 LEU 151 HD23 0.18 -0.01 -0.01 -0.04 0.89 1.01 2uxkM1 SER 152 H 0.09 0.41 -0.19 -0.55 8.46 8.23 2uxkM1 SER 152 HA 0.12 0.04 0.53 -0.75 4.49 4.43 2uxkM1 SER 152 HB2 0.01 -0.00 0.17 -0.04 3.95 4.08 2uxkM1 SER 152 HB3 0.06 0.13 0.21 -0.04 3.93 4.29 2uxkM1 ALA 153 H 0.13 0.32 -0.09 -0.55 8.40 8.21 2uxkM1 ALA 153 HA 0.12 0.01 0.52 -0.75 4.34 4.23 2uxkM1 ALA 153 HB3 0.15 0.04 0.11 -0.04 1.41 1.67 2uxkM1 ILE 154 H -0.12 0.52 -0.10 -0.55 8.25 8.00 2uxkM1 ILE 154 HA -0.05 -0.01 0.41 -0.75 4.18 3.78 2uxkM1 ILE 154 HB -0.46 0.08 0.17 -0.04 1.89 1.65 2uxkM1 ILE 154 HG12 -1.06 -0.04 -0.01 -0.04 1.49 0.33 2uxkM1 ILE 154 HG13 -1.01 0.04 0.02 -0.04 1.21 0.22 2uxkM1 ILE 154 HG23 -0.69 -0.01 -0.11 -0.04 0.93 0.07 2uxkM1 ILE 154 HD13 -1.54 -0.01 -0.11 -0.04 0.88 -0.83 2uxkM1 TRP 155 H 0.22 0.57 -0.24 -0.55 7.97 7.97 2uxkM1 TRP 155 HA 0.04 -0.03 0.44 -0.75 4.62 4.31 2uxkM1 TRP 155 HB2 0.01 -0.01 0.13 -0.04 3.23 3.32 2uxkM1 TRP 155 HB3 0.01 0.24 0.23 -0.04 3.23 3.67 2uxkM1 TRP 155 HD1 0.02 0.16 0.06 -0.04 7.22 7.43 2uxkM1 TRP 155 HE1 -0.02 0.11 0.08 -0.04 10.20 10.33 2uxkM1 TRP 155 HE3 0.05 -0.02 0.03 -0.04 7.59 7.60 2uxkM1 TRP 155 HZ2 -0.04 0.00 -0.16 -0.04 7.44 7.20 2uxkM1 TRP 155 HZ3 0.04 -0.00 -0.02 -0.04 7.13 7.10 2uxkM1 TRP 155 HH2 0.01 0.03 -0.05 -0.04 7.19 7.14 2uxkM1 LEU 156 H 0.13 0.36 -0.10 -0.55 8.37 8.22 2uxkM1 LEU 156 HA -0.38 0.01 0.46 -0.75 4.35 3.69 2uxkM1 LEU 156 HB2 0.03 0.05 0.20 -0.04 1.64 1.88 2uxkM1 LEU 156 HB3 0.07 0.08 0.19 -0.04 1.64 1.94 2uxkM1 LEU 156 HG 0.02 0.02 -0.21 -0.04 1.64 1.43 2uxkM1 LEU 156 HD13 -0.08 -0.02 -0.08 -0.04 0.93 0.70 2uxkM1 LEU 156 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 2uxkM1 TRP 157 H 0.20 0.49 -0.05 -0.55 7.97 8.06 2uxkM1 TRP 157 HA -0.08 0.01 0.48 -0.75 4.62 4.28 2uxkM1 TRP 157 HB2 -0.10 -0.02 0.11 -0.04 3.23 3.18 2uxkM1 TRP 157 HB3 -0.17 0.08 0.21 -0.04 3.23 3.31 2uxkM1 TRP 157 HD1 -0.08 0.00 0.01 -0.04 7.22 7.11 2uxkM1 TRP 157 HE1 -0.17 0.00 -0.06 -0.04 10.20 9.93 2uxkM1 TRP 157 HE3 -0.39 0.10 0.07 -0.04 7.59 7.33 2uxkM1 TRP 157 HZ2 -0.21 -0.02 -0.28 -0.04 7.44 6.89 2uxkM1 TRP 157 HZ3 -1.00 -0.03 -0.03 -0.04 7.13 6.04 2uxkM1 TRP 157 HH2 -0.47 0.01 0.05 -0.04 7.19 6.73 2uxkM1 MET 158 H 0.05 0.89 0.00 -0.55 8.47 8.87 2uxkM1 MET 158 HA -0.57 -0.02 0.43 -0.75 4.52 3.61 2uxkM1 MET 158 HB2 0.04 0.17 0.18 -0.04 2.15 2.50 2uxkM1 MET 158 HB3 0.06 -0.09 -0.01 -0.04 2.03 1.96 2uxkM1 MET 158 HG2 0.11 0.06 0.04 -0.04 2.63 2.79 2uxkM1 MET 158 HG3 0.34 -0.04 -0.04 -0.04 2.56 2.77 2uxkM1 MET 158 HE3 0.08 -0.01 -0.02 -0.04 2.10 2.11 2uxkM1 VAL 159 H -0.33 0.67 -0.05 -0.55 8.24 7.97 2uxkM1 VAL 159 HA -0.21 -0.13 0.53 -0.75 4.13 3.57 2uxkM1 VAL 159 HB -0.49 0.09 0.26 -0.04 2.12 1.94 2uxkM1 VAL 159 HG13 -0.22 0.03 -0.11 -0.04 0.97 0.63 2uxkM1 VAL 159 HG23 -1.25 0.03 0.05 -0.04 0.95 -0.26 2uxkM1 LEU 160 H -0.17 0.64 -0.01 -0.55 8.37 8.29 2uxkM1 LEU 160 HA -0.02 0.06 0.36 -0.75 4.35 4.00 2uxkM1 LEU 160 HB2 -0.11 0.07 0.21 -0.04 1.64 1.77 2uxkM1 LEU 160 HB3 -0.20 -0.04 0.03 -0.04 1.64 1.39 2uxkM1 LEU 160 HG -0.08 0.04 0.07 -0.04 1.64 1.63 2uxkM1 LEU 160 HD13 0.00 -0.04 -0.07 -0.04 0.93 0.78 2uxkM1 LEU 160 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.83 2uxkM1 GLY 161 H -0.20 0.47 -0.06 -0.55 8.43 8.09 2uxkM1 GLY 161 HA2 0.12 0.06 0.57 -0.51 4.01 4.26 2uxkM1 GLY 161 HA3 -0.07 -0.03 0.30 -0.51 4.01 3.70 2uxkM1 PHE 162 H 0.08 0.37 -0.08 -0.55 8.34 8.15 2uxkM1 PHE 162 HA 0.37 0.18 0.98 -0.75 4.62 5.40 2uxkM1 PHE 162 HB2 -0.02 -0.05 -0.13 -0.04 3.15 2.90 2uxkM1 PHE 162 HB3 -0.02 0.05 0.18 -0.04 3.06 3.22 2uxkM1 PHE 162 HD2 0.12 0.02 -0.11 -0.04 7.28 7.28 2uxkM1 PHE 162 HE2 0.07 -0.02 -0.04 -0.04 7.38 7.35 2uxkM1 PHE 162 HZ 0.07 -0.03 -0.03 -0.04 7.32 7.29 2uxkM1 ILE 163 H 0.14 0.62 0.26 -0.55 8.25 8.73 2uxkM1 ILE 163 HA 0.02 0.04 0.35 -0.75 4.18 3.84 2uxkM1 ILE 163 HB -0.03 0.00 0.10 -0.04 1.89 1.92 2uxkM1 ILE 163 HG12 0.30 -0.01 -0.03 -0.04 1.49 1.71 2uxkM1 ILE 163 HG13 0.33 -0.01 -0.06 -0.04 1.21 1.43 2uxkM1 ILE 163 HG23 0.07 0.00 -0.08 -0.04 0.93 0.88 2uxkM1 ILE 163 HD13 0.17 -0.00 -0.07 -0.04 0.88 0.93 2uxkM1 ARG 164 H -0.01 0.48 0.12 -0.55 8.46 8.50 2uxkM1 ARG 164 HA -0.01 0.04 0.47 -0.75 4.34 4.08 2uxkM1 ARG 164 HB2 0.01 -0.10 0.06 -0.04 1.90 1.82 2uxkM1 ARG 164 HB3 0.08 0.17 0.06 -0.04 1.80 2.07 2uxkM1 ARG 164 HG2 0.11 -0.06 -0.18 -0.04 1.67 1.49 2uxkM1 ARG 164 HG3 0.07 0.01 0.03 -0.04 1.67 1.73 2uxkM1 ARG 164 HD2 0.18 0.12 -0.07 -0.04 3.22 3.40 2uxkM1 ARG 164 HD3 0.30 -0.03 -0.06 -0.04 3.22 3.40 2uxkM1 PRO 165 HA -0.06 0.06 0.39 -0.51 4.44 4.33 2uxkM1 PRO 165 HB2 -0.05 0.04 -0.12 -0.04 2.28 2.10 2uxkM1 PRO 165 HB3 0.05 0.04 0.03 -0.04 2.02 2.09 2uxkM1 PRO 165 HG2 0.26 0.10 -0.31 -0.04 2.03 2.04 2uxkM1 PRO 165 HG3 0.15 0.07 -0.24 -0.04 2.03 1.97 2uxkM1 PRO 165 HD2 0.06 -0.10 -0.67 -0.04 3.68 2.92 2uxkM1 PRO 165 HD3 0.08 0.30 -0.10 -0.04 3.65 3.88 2uxkM1 ILE 166 H -0.28 0.45 -0.38 -0.55 8.25 7.48 2uxkM1 ILE 166 HA -0.54 -0.03 0.39 -0.75 4.18 3.25 2uxkM1 ILE 166 HB -0.31 0.13 0.16 -0.04 1.89 1.83 2uxkM1 ILE 166 HG12 -0.58 -0.08 0.01 -0.04 1.49 0.79 2uxkM1 ILE 166 HG13 -0.82 0.03 0.01 -0.04 1.21 0.38 2uxkM1 ILE 166 HG23 -0.21 -0.03 -0.13 -0.04 0.93 0.52 2uxkM1 ILE 166 HD13 -0.93 -0.01 -0.03 -0.04 0.88 -0.14 2uxkM1 LEU 167 H -0.12 0.53 -0.06 -0.55 8.37 8.17 2uxkM1 LEU 167 HA -0.09 -0.00 0.50 -0.75 4.35 4.01 2uxkM1 LEU 167 HB2 -0.04 0.12 0.15 -0.04 1.64 1.84 2uxkM1 LEU 167 HB3 -0.03 -0.03 0.07 -0.04 1.64 1.60 2uxkM1 LEU 167 HG -0.04 0.09 0.09 -0.04 1.64 1.74 2uxkM1 LEU 167 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.85 2uxkM1 LEU 167 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.81 2uxkM1 MET 168 H -0.10 0.48 -0.26 -0.55 8.47 8.04 2uxkM1 MET 168 HA -0.06 0.09 0.55 -0.75 4.52 4.36 2uxkM1 MET 168 HB2 -0.06 0.04 0.07 -0.04 2.15 2.16 2uxkM1 MET 168 HB3 -0.04 -0.09 0.03 -0.04 2.03 1.89 2uxkM1 MET 168 HG2 0.01 0.14 -0.06 -0.04 2.63 2.68 2uxkM1 MET 168 HG3 0.05 -0.05 -0.09 -0.04 2.56 2.43 2uxkM1 MET 168 HE3 -0.02 -0.02 0.00 -0.04 2.10 2.03 2uxkM1 GLY 169 H -0.20 0.30 -0.41 -0.55 8.43 7.58 2uxkM1 GLY 169 HA2 -0.22 0.01 0.27 -0.51 4.01 3.56 2uxkM1 GLY 169 HA3 -0.14 0.05 0.43 -0.51 4.01 3.85 2uxkM1 SER 170 H -0.23 0.43 -0.11 -0.55 8.46 8.01 2uxkM1 SER 170 HA -0.32 -0.00 -0.08 -0.75 4.49 3.33 2uxkM1 SER 170 HB2 -0.05 -0.05 0.11 -0.04 3.95 3.91 2uxkM1 SER 170 HB3 -0.10 0.20 -0.02 -0.04 3.93 3.97 2uxkM1 TRP 171 H -0.16 0.58 0.06 -0.55 7.97 7.91 2uxkM1 TRP 171 HA -0.05 0.08 0.48 -0.75 4.62 4.38 2uxkM1 TRP 171 HB2 -0.07 0.06 0.07 -0.04 3.23 3.24 2uxkM1 TRP 171 HB3 -0.21 -0.03 0.08 -0.04 3.23 3.02 2uxkM1 TRP 171 HD1 0.04 0.10 -0.11 -0.04 7.22 7.20 2uxkM1 TRP 171 HE1 -0.16 0.39 -0.08 -0.04 10.20 10.31 2uxkM1 TRP 171 HE3 0.19 0.03 0.06 -0.04 7.59 7.83 2uxkM1 TRP 171 HZ2 0.07 -0.03 0.00 -0.04 7.44 7.45 2uxkM1 TRP 171 HZ3 0.02 0.12 0.14 -0.04 7.13 7.37 2uxkM1 TRP 171 HH2 -0.23 -0.05 0.01 -0.04 7.19 6.89 2uxkM1 SER 172 H 0.02 0.04 -0.42 -0.55 8.46 7.55 2uxkM1 SER 172 HA -0.09 0.15 0.17 -0.75 4.49 3.97 2uxkM1 SER 172 HB2 0.01 -0.04 0.03 -0.04 3.95 3.91 2uxkM1 SER 172 HB3 0.02 0.00 -0.25 -0.04 3.93 3.66 2uxkM1 GLU 173 H 0.03 0.22 -0.66 -0.55 8.60 7.64 2uxkM1 GLU 173 HA 0.21 0.05 0.49 -0.75 4.29 4.29 2uxkM1 GLU 173 HB2 0.09 0.02 -0.01 -0.04 2.09 2.14 2uxkM1 GLU 173 HB3 0.21 -0.01 -0.01 -0.04 1.99 2.14 2uxkM1 GLU 173 HG2 0.01 -0.10 -0.09 -0.04 2.34 2.12 2uxkM1 GLU 173 HG3 0.01 0.00 -0.04 -0.04 2.34 2.27 2uxkM1 ALA 174 H 0.03 0.45 -0.18 -0.55 8.40 8.14 2uxkM1 ALA 174 HA 0.08 0.24 0.46 -0.75 4.34 4.36 2uxkM1 ALA 174 HB3 0.15 -0.04 0.15 -0.04 1.41 1.63 2uxkM1 VAL 175 H -0.20 0.07 0.11 -0.55 8.24 7.67 2uxkM1 VAL 175 HA -1.24 0.16 0.57 -0.75 4.13 2.87 2uxkM1 VAL 175 HB -0.31 -0.08 0.07 -0.04 2.12 1.75 2uxkM1 VAL 175 HG13 -0.33 0.04 0.02 -0.04 0.97 0.67 2uxkM1 VAL 175 HG23 -1.46 0.01 -0.01 -0.04 0.95 -0.56 2uxkM1 PRO 176 HA 0.02 0.19 0.65 -0.51 4.44 4.79 2uxkM1 PRO 176 HB2 0.15 -0.07 -0.30 -0.04 2.28 2.01 2uxkM1 PRO 176 HB3 0.03 0.03 -0.02 -0.04 2.02 2.01 2uxkM1 PRO 176 HG2 0.15 -0.12 -0.33 -0.04 2.03 1.70 2uxkM1 PRO 176 HG3 0.17 0.05 -0.08 -0.04 2.03 2.13 2uxkM1 PRO 176 HD2 -0.24 0.02 0.21 -0.04 3.68 3.63 2uxkM1 PRO 176 HD3 -0.10 0.32 0.19 -0.04 3.65 4.02 2uxkM1 TYR 177 H 0.22 0.64 0.22 -0.55 8.29 8.83 2uxkM1 TYR 177 HA 0.17 0.13 0.73 -0.75 4.56 4.84 2uxkM1 TYR 177 HB2 0.11 -0.09 0.25 -0.04 3.06 3.29 2uxkM1 TYR 177 HB3 -0.04 -0.03 0.05 -0.04 2.98 2.92 2uxkM1 TYR 177 HD2 0.20 -0.02 -0.01 -0.04 7.15 7.27 2uxkM1 TYR 177 HE2 -0.33 0.02 -0.03 -0.04 6.85 6.46 2uxkM1 GLY 178 H 0.22 0.42 0.15 -0.55 8.43 8.67 2uxkM1 GLY 178 HA2 0.41 0.10 0.47 -0.51 4.01 4.47 2uxkM1 GLY 178 HA3 0.26 0.12 0.32 -0.51 4.01 4.19 2uxkM1 ILE 179 H 0.08 0.27 0.17 -0.55 8.25 8.22 2uxkM1 ILE 179 HA 0.08 0.09 0.53 -0.75 4.18 4.12 2uxkM1 ILE 179 HB -0.34 0.03 0.35 -0.04 1.89 1.89 2uxkM1 ILE 179 HG12 0.06 0.04 0.08 -0.04 1.49 1.63 2uxkM1 ILE 179 HG13 -0.26 0.01 0.03 -0.04 1.21 0.94 2uxkM1 ILE 179 HG23 -0.68 0.00 -0.01 -0.04 0.93 0.20 2uxkM1 ILE 179 HD13 -0.06 0.00 -0.04 -0.04 0.88 0.74 2uxkM1 PHE 180 H -0.18 0.64 0.26 -0.55 8.34 8.51 2uxkM1 PHE 180 HA -0.05 0.04 0.54 -0.75 4.62 4.41 2uxkM1 PHE 180 HB2 -0.17 0.17 0.19 -0.04 3.15 3.30 2uxkM1 PHE 180 HB3 -0.11 -0.04 0.02 -0.04 3.06 2.89 2uxkM1 PHE 180 HD2 -0.62 -0.00 -0.09 -0.04 7.28 6.52 2uxkM1 PHE 180 HE2 -0.60 0.01 -0.03 -0.04 7.38 6.72 2uxkM1 PHE 180 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 2uxkM1 SER 181 H 0.19 0.20 -0.25 -0.55 8.46 8.06 2uxkM1 SER 181 HA 0.18 0.01 0.31 -0.75 4.49 4.25 2uxkM1 SER 181 HB2 0.19 0.04 -0.08 -0.04 3.95 4.06 2uxkM1 SER 181 HB3 0.18 0.08 -0.06 -0.04 3.93 4.08 2uxkM1 HIS 182 H 0.33 0.39 -0.37 -0.55 8.41 8.21 2uxkM1 HIS 182 HA 0.17 0.10 0.65 -0.75 4.63 4.80 2uxkM1 HIS 182 HB2 0.04 0.01 0.16 -0.04 3.26 3.44 2uxkM1 HIS 182 HB3 0.12 0.17 0.22 -0.04 3.20 3.66 2uxkM1 HIS 182 HD2 0.08 -0.02 -0.01 -0.04 6.97 6.98 2uxkM1 HIS 182 HE1 0.05 -0.06 0.03 -0.04 7.75 7.73 2uxkM1 LEU 183 H 0.06 0.33 -0.22 -0.55 8.37 7.99 2uxkM1 LEU 183 HA -0.11 0.03 0.57 -0.75 4.35 4.08 2uxkM1 LEU 183 HB2 0.02 0.18 0.23 -0.04 1.64 2.03 2uxkM1 LEU 183 HB3 -0.04 -0.08 0.08 -0.04 1.64 1.56 2uxkM1 LEU 183 HG 0.03 0.31 0.19 -0.04 1.64 2.13 2uxkM1 LEU 183 HD13 0.05 -0.03 0.02 -0.04 0.93 0.93 2uxkM1 LEU 183 HD23 -0.23 -0.02 -0.01 -0.04 0.89 0.59 2uxkM1 ASP 184 H 0.11 0.55 0.07 -0.55 8.40 8.58 2uxkM1 ASP 184 HA 0.04 -0.02 0.42 -0.75 4.63 4.32 2uxkM1 ASP 184 HB2 0.14 0.13 0.07 -0.04 2.71 3.01 2uxkM1 ASP 184 HB3 0.08 -0.03 0.02 -0.04 2.70 2.73 2uxkM1 TRP 185 H 0.33 0.52 -0.35 -0.55 7.97 7.92 2uxkM1 TRP 185 HA 0.08 0.02 0.40 -0.75 4.62 4.36 2uxkM1 TRP 185 HB2 0.09 0.05 0.15 -0.04 3.23 3.47 2uxkM1 TRP 185 HB3 0.09 0.10 0.17 -0.04 3.23 3.55 2uxkM1 TRP 185 HD1 0.06 -0.02 0.03 -0.04 7.22 7.25 2uxkM1 TRP 185 HE1 0.11 0.27 -0.15 -0.04 10.20 10.39 2uxkM1 TRP 185 HE3 0.03 0.04 -0.25 -0.04 7.59 7.37 2uxkM1 TRP 185 HZ2 0.21 0.26 0.04 -0.04 7.44 7.91 2uxkM1 TRP 185 HZ3 -0.20 -0.08 -0.03 -0.04 7.13 6.78 2uxkM1 TRP 185 HH2 -0.40 -0.03 -0.00 -0.04 7.19 6.72 2uxkM1 THR 186 H 0.30 0.36 -0.27 -0.55 8.28 8.12 2uxkM1 THR 186 HA 0.10 0.04 0.42 -0.75 4.39 4.19 2uxkM1 THR 186 HB 0.07 0.12 0.25 -0.04 4.32 4.72 2uxkM1 THR 186 HG23 0.06 -0.03 -0.04 -0.04 1.22 1.17 2uxkM1 ASN 187 H 0.02 0.59 0.02 -0.55 8.53 8.62 2uxkM1 ASN 187 HA -0.04 -0.04 0.48 -0.75 4.76 4.40 2uxkM1 ASN 187 HB2 -0.02 -0.01 0.12 -0.04 2.88 2.93 2uxkM1 ASN 187 HB3 -0.01 0.12 0.20 -0.04 2.79 3.06 2uxkM1 ASN 187 HD21 -0.04 -0.02 0.00 -0.04 7.03 6.93 2uxkM1 ASN 187 HD22 -0.05 -0.04 0.09 -0.04 7.74 7.70 2uxkM1 ASN 188 H -0.06 0.66 -0.11 -0.55 8.53 8.48 2uxkM1 ASN 188 HA -0.09 -0.08 0.35 -0.75 4.76 4.19 2uxkM1 ASN 188 HB2 -0.06 0.02 0.13 -0.04 2.88 2.93 2uxkM1 ASN 188 HB3 -0.19 0.16 0.12 -0.04 2.79 2.84 2uxkM1 ASN 188 HD21 -0.14 -0.03 -0.06 -0.04 7.03 6.77 2uxkM1 ASN 188 HD22 -0.24 0.12 -0.14 -0.04 7.74 7.44 2uxkM1 PHE 189 H -0.27 0.58 -0.22 -0.55 8.34 7.88 2uxkM1 PHE 189 HA -0.27 0.05 0.46 -0.75 4.62 4.11 2uxkM1 PHE 189 HB2 -1.36 0.18 0.17 -0.04 3.15 2.09 2uxkM1 PHE 189 HB3 -0.45 0.04 0.16 -0.04 3.06 2.77 2uxkM1 PHE 189 HD2 -0.46 -0.00 -0.15 -0.04 7.28 6.63 2uxkM1 PHE 189 HE2 -0.07 0.01 -0.00 -0.04 7.38 7.28 2uxkM1 PHE 189 HZ -0.20 0.19 0.09 -0.04 7.32 7.36 2uxkM1 SER 190 H 0.01 0.49 -0.14 -0.55 8.46 8.28 2uxkM1 SER 190 HA 0.10 0.02 0.49 -0.75 4.49 4.35 2uxkM1 SER 190 HB2 -0.09 0.08 0.16 -0.04 3.95 4.05 2uxkM1 SER 190 HB3 -0.08 0.20 0.22 -0.04 3.93 4.23 2uxkM1 LEU 191 H -0.06 0.57 0.02 -0.55 8.37 8.35 2uxkM1 LEU 191 HA -0.04 -0.06 0.43 -0.75 4.35 3.93 2uxkM1 LEU 191 HB2 -0.08 0.13 0.20 -0.04 1.64 1.86 2uxkM1 LEU 191 HB3 -0.07 0.03 0.02 -0.04 1.64 1.57 2uxkM1 LEU 191 HG -0.04 -0.02 0.03 -0.04 1.64 1.57 2uxkM1 LEU 191 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 2uxkM1 LEU 191 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.72 2uxkM1 VAL 192 H -0.16 0.64 -0.14 -0.55 8.24 8.03 2uxkM1 VAL 192 HA -0.19 -0.00 0.39 -0.75 4.13 3.57 2uxkM1 VAL 192 HB -0.35 0.21 0.16 -0.04 2.12 2.10 2uxkM1 VAL 192 HG13 -0.71 0.00 -0.06 -0.04 0.97 0.16 2uxkM1 VAL 192 HG23 -0.19 -0.03 0.04 -0.04 0.95 0.73 2uxkM1 HIS 193 H -0.06 0.25 -0.40 -0.55 8.41 7.66 2uxkM1 HIS 193 HA -0.11 0.51 1.01 -0.75 4.63 5.28 2uxkM1 HIS 193 HB2 0.02 -0.02 0.10 -0.04 3.26 3.32 2uxkM1 HIS 193 HB3 0.13 -0.13 0.10 -0.04 3.20 3.25 2uxkM1 HIS 193 HD2 -0.21 0.01 0.02 -0.04 6.97 6.74 2uxkM1 HIS 193 HE1 -1.11 0.01 -0.03 -0.04 7.75 6.57 2uxkM1 GLY 194 H 0.02 0.43 -0.24 -0.55 8.43 8.09 2uxkM1 GLY 194 HA2 0.10 0.10 0.35 -0.51 4.01 4.04 2uxkM1 GLY 194 HA3 0.18 -0.20 0.55 -0.51 4.01 4.03 2uxkM1 ASN 195 H 0.12 0.69 -0.03 -0.55 8.53 8.76 2uxkM1 ASN 195 HA -0.01 -0.04 0.30 -0.75 4.76 4.27 2uxkM1 ASN 195 HB2 0.16 0.02 -0.22 -0.04 2.88 2.81 2uxkM1 ASN 195 HB3 0.44 0.18 0.41 -0.04 2.79 3.78 2uxkM1 ASN 195 HD21 0.09 0.01 -0.03 -0.04 7.03 7.06 2uxkM1 ASN 195 HD22 0.15 0.06 -0.03 -0.04 7.74 7.87 2uxkM1 LEU 196 H -0.16 0.15 0.12 -0.55 8.37 7.93 2uxkM1 LEU 196 HA -0.16 0.13 0.36 -0.75 4.35 3.92 2uxkM1 LEU 196 HB2 -0.54 -0.01 0.11 -0.04 1.64 1.16 2uxkM1 LEU 196 HB3 -0.87 -0.00 0.05 -0.04 1.64 0.78 2uxkM1 LEU 196 HG 0.03 -0.01 0.02 -0.04 1.64 1.63 2uxkM1 LEU 196 HD13 -0.14 0.02 -0.03 -0.04 0.93 0.74 2uxkM1 LEU 196 HD23 0.05 0.02 -0.03 -0.04 0.89 0.88 2uxkM1 PHE 197 H -0.31 0.05 -0.32 -0.55 8.34 7.21 2uxkM1 PHE 197 HA -0.03 0.08 0.50 -0.75 4.62 4.41 2uxkM1 PHE 197 HB2 -0.31 0.01 -0.05 -0.04 3.15 2.76 2uxkM1 PHE 197 HB3 -0.26 0.05 0.01 -0.04 3.06 2.82 2uxkM1 PHE 197 HD2 0.00 0.03 -0.04 -0.04 7.28 7.22 2uxkM1 PHE 197 HE2 0.07 0.01 -0.04 -0.04 7.38 7.38 2uxkM1 PHE 197 HZ 0.04 0.01 -0.02 -0.04 7.32 7.31 2uxkM1 TYR 198 H 0.15 0.51 -0.39 -0.55 8.29 8.01 2uxkM1 TYR 198 HA 0.20 0.18 0.80 -0.75 4.56 4.99 2uxkM1 TYR 198 HB2 0.39 0.05 -0.18 -0.04 3.06 3.27 2uxkM1 TYR 198 HB3 0.39 0.09 -0.09 -0.04 2.98 3.33 2uxkM1 TYR 198 HD2 0.26 0.19 0.08 -0.04 7.15 7.63 2uxkM1 TYR 198 HE2 0.18 -0.01 -0.01 -0.04 6.85 6.96 2uxkM1 ASN 199 H -0.16 0.40 -0.24 -0.55 8.53 7.98 2uxkM1 ASN 199 HA -1.34 0.20 0.72 -0.75 4.76 3.58 2uxkM1 ASN 199 HB2 -1.76 0.04 0.10 -0.04 2.88 1.22 2uxkM1 ASN 199 HB3 -0.54 0.10 0.28 -0.04 2.79 2.59 2uxkM1 ASN 199 HD21 -0.27 0.15 0.07 -0.04 7.03 6.93 2uxkM1 ASN 199 HD22 -0.58 0.04 -0.01 -0.04 7.74 7.15 2uxkM1 PRO 200 HA -0.07 0.09 0.30 -0.51 4.44 4.25 2uxkM1 PRO 200 HB2 -0.23 0.01 0.01 -0.04 2.28 2.02 2uxkM1 PRO 200 HB3 0.06 0.10 0.09 -0.04 2.02 2.23 2uxkM1 PRO 200 HG2 -0.32 -0.03 0.08 -0.04 2.03 1.72 2uxkM1 PRO 200 HG3 0.11 0.15 0.08 -0.04 2.03 2.33 2uxkM1 PRO 200 HD2 -0.91 0.06 0.25 -0.04 3.68 3.03 2uxkM1 PRO 200 HD3 -0.06 0.44 0.26 -0.04 3.65 4.24 2uxkM1 PHE 201 H -0.21 0.19 -0.19 -0.55 8.34 7.57 2uxkM1 PHE 201 HA 0.00 0.06 0.53 -0.75 4.62 4.46 2uxkM1 PHE 201 HB2 -0.16 0.01 0.07 -0.04 3.15 3.03 2uxkM1 PHE 201 HB3 0.01 0.19 0.07 -0.04 3.06 3.28 2uxkM1 PHE 201 HD2 0.00 -0.02 0.04 -0.04 7.28 7.26 2uxkM1 PHE 201 HE2 0.09 0.03 -0.02 -0.04 7.38 7.44 2uxkM1 PHE 201 HZ 0.09 0.03 -0.02 -0.04 7.32 7.37 2uxkM1 HIS 202 H -0.04 0.27 -0.27 -0.55 8.41 7.82 2uxkM1 HIS 202 HA -0.00 0.04 0.54 -0.75 4.63 4.45 2uxkM1 HIS 202 HB2 -0.14 -0.04 0.10 -0.04 3.26 3.14 2uxkM1 HIS 202 HB3 -0.10 0.34 0.14 -0.04 3.20 3.54 2uxkM1 HIS 202 HD2 0.17 0.06 -0.29 -0.04 6.97 6.87 2uxkM1 HIS 202 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 2uxkM1 GLY 203 H -0.01 0.46 -0.13 -0.55 8.43 8.20 2uxkM1 GLY 203 HA2 -0.08 0.02 0.40 -0.51 4.01 3.83 2uxkM1 GLY 203 HA3 -0.05 0.12 0.28 -0.51 4.01 3.85 2uxkM1 LEU 204 H -0.06 0.61 -0.04 -0.55 8.37 8.32 2uxkM1 LEU 204 HA -0.21 0.01 0.49 -0.75 4.35 3.89 2uxkM1 LEU 204 HB2 0.11 0.06 0.18 -0.04 1.64 1.95 2uxkM1 LEU 204 HB3 0.30 -0.03 0.02 -0.04 1.64 1.89 2uxkM1 LEU 204 HG -0.11 0.15 0.07 -0.04 1.64 1.70 2uxkM1 LEU 204 HD13 -0.12 -0.02 -0.04 -0.04 0.93 0.71 2uxkM1 LEU 204 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.81 2uxkM1 SER 205 H 0.05 0.52 -0.30 -0.55 8.46 8.19 2uxkM1 SER 205 HA 0.25 0.03 0.36 -0.75 4.49 4.38 2uxkM1 SER 205 HB2 0.11 0.10 0.13 -0.04 3.95 4.24 2uxkM1 SER 205 HB3 -0.09 0.09 0.18 -0.04 3.93 4.07 2uxkM1 ILE 206 H -0.21 0.53 -0.27 -0.55 8.25 7.75 2uxkM1 ILE 206 HA -0.31 -0.03 0.48 -0.75 4.18 3.57 2uxkM1 ILE 206 HB -0.31 0.17 0.17 -0.04 1.89 1.88 2uxkM1 ILE 206 HG12 -0.31 -0.07 0.02 -0.04 1.49 1.09 2uxkM1 ILE 206 HG13 -0.49 0.07 0.04 -0.04 1.21 0.78 2uxkM1 ILE 206 HG23 -0.88 -0.02 -0.13 -0.04 0.93 -0.14 2uxkM1 ILE 206 HD13 -0.10 -0.01 -0.07 -0.04 0.88 0.66 2uxkM1 ALA 207 H -0.27 0.67 -0.02 -0.55 8.40 8.23 2uxkM1 ALA 207 HA -0.18 -0.02 0.51 -0.75 4.34 3.90 2uxkM1 ALA 207 HB3 -0.40 0.03 0.14 -0.04 1.41 1.13 2uxkM1 PHE 208 H -0.17 0.62 -0.21 -0.55 8.34 8.02 2uxkM1 PHE 208 HA 0.07 -0.01 0.44 -0.75 4.62 4.37 2uxkM1 PHE 208 HB2 0.06 0.09 0.01 -0.04 3.15 3.27 2uxkM1 PHE 208 HB3 0.09 0.20 0.08 -0.04 3.06 3.39 2uxkM1 PHE 208 HD2 0.09 0.01 -0.15 -0.04 7.28 7.18 2uxkM1 PHE 208 HE2 0.10 -0.04 -0.05 -0.04 7.38 7.34 2uxkM1 PHE 208 HZ 0.07 -0.01 -0.03 -0.04 7.32 7.30 2uxkM1 LEU 209 H 0.04 0.47 -0.04 -0.55 8.37 8.30 2uxkM1 LEU 209 HA 0.14 0.03 0.56 -0.75 4.35 4.33 2uxkM1 LEU 209 HB2 0.05 0.06 0.15 -0.04 1.64 1.85 2uxkM1 LEU 209 HB3 -0.04 0.04 0.19 -0.04 1.64 1.79 2uxkM1 LEU 209 HG 0.15 -0.03 -0.15 -0.04 1.64 1.57 2uxkM1 LEU 209 HD13 0.10 -0.01 0.04 -0.04 0.93 1.02 2uxkM1 LEU 209 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.90 2uxkM1 TYR 210 H 0.02 0.75 0.07 -0.55 8.29 8.58 2uxkM1 TYR 210 HA 0.04 0.02 0.57 -0.75 4.56 4.43 2uxkM1 TYR 210 HB2 -0.01 0.16 0.18 -0.04 3.06 3.35 2uxkM1 TYR 210 HB3 0.01 -0.06 -0.00 -0.04 2.98 2.88 2uxkM1 TYR 210 HD2 0.00 -0.04 -0.02 -0.04 7.15 7.05 2uxkM1 TYR 210 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.77 2uxkM1 GLY 211 H 0.14 0.65 -0.18 -0.55 8.43 8.49 2uxkM1 GLY 211 HA2 0.10 -0.03 0.41 -0.51 4.01 3.99 2uxkM1 GLY 211 HA3 0.13 0.12 0.32 -0.51 4.01 4.08 2uxkM1 SER 212 H 0.17 0.55 -0.32 -0.55 8.46 8.31 2uxkM1 SER 212 HA 0.12 -0.04 0.39 -0.75 4.49 4.21 2uxkM1 SER 212 HB2 0.15 0.17 0.20 -0.04 3.95 4.43 2uxkM1 SER 212 HB3 0.13 -0.10 0.03 -0.04 3.93 3.96 2uxkM1 ALA 213 H 0.15 0.43 -0.26 -0.55 8.40 8.17 2uxkM1 ALA 213 HA 0.15 0.00 0.46 -0.75 4.34 4.20 2uxkM1 ALA 213 HB3 0.09 0.04 0.12 -0.04 1.41 1.63 2uxkM1 LEU 214 H 0.09 0.68 -0.01 -0.55 8.37 8.58 2uxkM1 LEU 214 HA 0.05 0.02 0.53 -0.75 4.35 4.20 2uxkM1 LEU 214 HB2 0.04 -0.00 0.10 -0.04 1.64 1.73 2uxkM1 LEU 214 HB3 0.06 0.07 0.22 -0.04 1.64 1.95 2uxkM1 LEU 214 HG -0.04 -0.01 -0.23 -0.04 1.64 1.32 2uxkM1 LEU 214 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 2uxkM1 LEU 214 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2uxkM1 LEU 215 H 0.07 0.83 -0.10 -0.55 8.37 8.62 2uxkM1 LEU 215 HA -0.07 0.00 0.29 -0.75 4.35 3.82 2uxkM1 LEU 215 HB2 -0.01 0.05 0.08 -0.04 1.64 1.73 2uxkM1 LEU 215 HB3 0.04 0.08 0.13 -0.04 1.64 1.85 2uxkM1 LEU 215 HG -0.07 -0.05 -0.14 -0.04 1.64 1.34 2uxkM1 LEU 215 HD13 -0.24 -0.02 0.03 -0.04 0.93 0.66 2uxkM1 LEU 215 HD23 0.06 -0.01 -0.17 -0.04 0.89 0.72 2uxkM1 PHE 216 H 0.21 0.71 -0.05 -0.55 8.34 8.66 2uxkM1 PHE 216 HA 0.08 -0.03 0.54 -0.75 4.62 4.45 2uxkM1 PHE 216 HB2 0.06 0.19 0.17 -0.04 3.15 3.53 2uxkM1 PHE 216 HB3 0.05 0.04 0.03 -0.04 3.06 3.14 2uxkM1 PHE 216 HD2 0.08 -0.06 0.12 -0.04 7.28 7.38 2uxkM1 PHE 216 HE2 0.10 -0.01 0.00 -0.04 7.38 7.43 2uxkM1 PHE 216 HZ 0.09 -0.00 0.00 -0.04 7.32 7.37 2uxkM1 ALA 217 H 0.15 0.59 -0.18 -0.55 8.40 8.41 2uxkM1 ALA 217 HA 0.03 -0.00 0.55 -0.75 4.34 4.16 2uxkM1 ALA 217 HB3 0.05 0.03 0.13 -0.04 1.41 1.58 2uxkM1 MET 218 H 0.08 0.67 -0.07 -0.55 8.47 8.59 2uxkM1 MET 218 HA 0.22 0.02 0.47 -0.75 4.52 4.49 2uxkM1 MET 218 HB2 -0.12 0.07 0.19 -0.04 2.15 2.25 2uxkM1 MET 218 HB3 -0.27 -0.08 -0.03 -0.04 2.03 1.61 2uxkM1 MET 218 HG2 0.05 -0.04 0.02 -0.04 2.63 2.61 2uxkM1 MET 218 HG3 0.04 0.09 0.05 -0.04 2.56 2.70 2uxkM1 MET 218 HE3 -1.36 -0.01 -0.04 -0.04 2.10 0.64 2uxkM1 HIS 219 H 0.18 0.81 0.02 -0.55 8.41 8.87 2uxkM1 HIS 219 HA 0.03 -0.03 0.33 -0.75 4.63 4.21 2uxkM1 HIS 219 HB2 -0.07 0.01 0.10 -0.04 3.26 3.27 2uxkM1 HIS 219 HB3 0.13 0.05 0.16 -0.04 3.20 3.50 2uxkM1 HIS 219 HD2 0.08 0.03 -0.06 -0.04 6.97 6.97 2uxkM1 HIS 219 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.64 2uxkM1 GLY 220 H 0.27 0.69 -0.00 -0.55 8.43 8.84 2uxkM1 GLY 220 HA2 -0.06 -0.05 0.42 -0.51 4.01 3.81 2uxkM1 GLY 220 HA3 -0.03 0.13 0.33 -0.51 4.01 3.93 2uxkM1 ALA 221 H 0.03 0.65 -0.17 -0.55 8.40 8.36 2uxkM1 ALA 221 HA -0.07 0.01 0.43 -0.75 4.34 3.96 2uxkM1 ALA 221 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 2uxkM1 THR 222 H 0.04 0.57 -0.21 -0.55 8.28 8.14 2uxkM1 THR 222 HA -0.11 0.01 0.37 -0.75 4.39 3.91 2uxkM1 THR 222 HB 0.11 0.07 0.20 -0.04 4.32 4.66 2uxkM1 THR 222 HG23 0.13 -0.04 -0.08 -0.04 1.22 1.20 2uxkM1 ILE 223 H -0.13 0.73 0.01 -0.55 8.25 8.31 2uxkM1 ILE 223 HA -0.03 -0.06 0.26 -0.75 4.18 3.59 2uxkM1 ILE 223 HB -0.20 0.16 0.12 -0.04 1.89 1.92 2uxkM1 ILE 223 HG12 -0.51 0.14 0.04 -0.04 1.49 1.12 2uxkM1 ILE 223 HG13 -0.29 -0.03 -0.04 -0.04 1.21 0.80 2uxkM1 ILE 223 HG23 -0.05 -0.03 -0.24 -0.04 0.93 0.58 2uxkM1 ILE 223 HD13 0.07 -0.00 -0.15 -0.04 0.88 0.76 2uxkM1 LEU 224 H -0.09 0.62 -0.16 -0.55 8.37 8.19 2uxkM1 LEU 224 HA -0.09 -0.04 0.47 -0.75 4.35 3.94 2uxkM1 LEU 224 HB2 -0.10 0.11 0.15 -0.04 1.64 1.75 2uxkM1 LEU 224 HB3 -0.12 0.04 0.02 -0.04 1.64 1.53 2uxkM1 LEU 224 HG -0.12 0.07 0.08 -0.04 1.64 1.63 2uxkM1 LEU 224 HD13 -0.15 -0.00 -0.03 -0.04 0.93 0.71 2uxkM1 LEU 224 HD23 -0.13 -0.01 0.05 -0.04 0.89 0.76 2uxkM1 ALA 225 H -0.09 0.52 -0.27 -0.55 8.40 8.02 2uxkM1 ALA 225 HA -0.09 0.03 0.43 -0.75 4.34 3.96 2uxkM1 ALA 225 HB3 -0.14 0.02 0.13 -0.04 1.41 1.38 2uxkM1 VAL 226 H -0.01 0.47 -0.26 -0.55 8.24 7.89 2uxkM1 VAL 226 HA 0.22 0.18 0.88 -0.75 4.13 4.65 2uxkM1 VAL 226 HB 0.26 -0.19 0.21 -0.04 2.12 2.36 2uxkM1 VAL 226 HG13 0.06 0.05 -0.09 -0.04 0.97 0.95 2uxkM1 VAL 226 HG23 0.05 0.03 -0.08 -0.04 0.95 0.92 2uxkM1 SER 227 H -0.04 0.57 -0.31 -0.55 8.46 8.13 2uxkM1 SER 227 HA 0.00 -0.25 0.65 -0.75 4.49 4.13 2uxkM1 SER 227 HB2 -0.03 -0.08 0.13 -0.04 3.95 3.93 2uxkM1 SER 227 HB3 -0.04 0.12 0.14 -0.04 3.93 4.10 2uxkM1 ARG 228 H -0.19 0.28 -0.27 -0.55 8.46 7.72 2uxkM1 ARG 228 HA -0.18 0.11 0.57 -0.75 4.34 4.09 2uxkM1 ARG 228 HB2 -0.40 0.00 0.12 -0.04 1.90 1.58 2uxkM1 ARG 228 HB3 -0.25 0.07 0.08 -0.04 1.80 1.66 2uxkM1 ARG 228 HG2 -0.59 -0.02 -0.03 -0.04 1.67 0.99 2uxkM1 ARG 228 HG3 -2.12 -0.03 -0.25 -0.04 1.67 -0.78 2uxkM1 ARG 228 HD2 -0.22 0.03 0.03 -0.04 3.22 3.02 2uxkM1 ARG 228 HD3 -0.38 -0.05 0.00 -0.04 3.22 2.76 2uxkM1 PHE 229 H -0.08 0.33 -0.58 -0.55 8.34 7.46 2uxkM1 PHE 229 HA 0.00 0.25 0.84 -0.75 4.62 4.96 2uxkM1 PHE 229 HB2 -0.01 -0.02 0.08 -0.04 3.15 3.17 2uxkM1 PHE 229 HB3 -0.00 -0.12 0.18 -0.04 3.06 3.08 2uxkM1 PHE 229 HD2 -0.01 0.02 0.02 -0.04 7.28 7.27 2uxkM1 PHE 229 HE2 -0.01 0.06 -0.02 -0.04 7.38 7.37 2uxkM1 PHE 229 HZ -0.00 0.03 -0.03 -0.04 7.32 7.27 2uxkM1 GLY 230 H 0.01 0.48 -0.21 -0.55 8.43 8.17 2uxkM1 GLY 230 HA2 0.03 0.08 0.36 -0.51 4.01 3.96 2uxkM1 GLY 230 HA3 0.05 0.08 0.40 -0.51 4.01 4.03 2uxkM1 GLY 231 H 0.08 0.40 -0.04 -0.55 8.43 8.33 2uxkM1 GLY 231 HA2 0.07 -0.02 0.23 -0.51 4.01 3.78 2uxkM1 GLY 231 HA3 0.07 0.11 0.13 -0.51 4.01 3.81 2uxkM1 GLU 232 H 0.02 0.11 -0.28 -0.55 8.60 7.90 2uxkM1 GLU 232 HA 0.03 0.10 0.44 -0.75 4.29 4.11 2uxkM1 GLU 232 HB2 0.00 0.02 0.10 -0.04 2.09 2.17 2uxkM1 GLU 232 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 2uxkM1 GLU 232 HG2 0.01 -0.01 -0.31 -0.04 2.34 1.99 2uxkM1 GLU 232 HG3 -0.01 0.05 -0.05 -0.04 2.34 2.29 2uxkM1 ARG 233 H 0.03 0.40 -0.41 -0.55 8.46 7.93 2uxkM1 ARG 233 HA 0.01 0.06 0.66 -0.75 4.34 4.32 2uxkM1 ARG 233 HB2 0.02 0.22 0.22 -0.04 1.90 2.33 2uxkM1 ARG 233 HB3 0.01 -0.12 0.15 -0.04 1.80 1.80 2uxkM1 ARG 233 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 2uxkM1 ARG 233 HG3 0.01 -0.04 -0.06 -0.04 1.67 1.54 2uxkM1 ARG 233 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 2uxkM1 ARG 233 HD3 0.02 0.05 0.10 -0.04 3.22 3.35 2uxkM1 GLU 234 H 0.01 0.47 0.03 -0.55 8.60 8.57 2uxkM1 GLU 234 HA 0.06 0.12 0.16 -0.75 4.29 3.87 2uxkM1 GLU 234 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.12 2uxkM1 GLU 234 HB3 0.05 -0.00 0.01 -0.04 1.99 2.01 2uxkM1 GLU 234 HG2 0.17 0.08 0.02 -0.04 2.34 2.57 2uxkM1 GLU 234 HG3 0.09 0.15 0.03 -0.04 2.34 2.57 2uxkM1 LEU 235 H -0.02 0.15 -0.03 -0.55 8.37 7.92 2uxkM1 LEU 235 HA -0.03 0.08 0.38 -0.75 4.35 4.02 2uxkM1 LEU 235 HB2 -0.03 -0.01 0.09 -0.04 1.64 1.65 2uxkM1 LEU 235 HB3 -0.03 0.06 -0.00 -0.04 1.64 1.63 2uxkM1 LEU 235 HG -0.07 -0.03 0.06 -0.04 1.64 1.56 2uxkM1 LEU 235 HD13 -0.05 0.02 0.02 -0.04 0.93 0.88 2uxkM1 LEU 235 HD23 -0.07 0.01 0.02 -0.04 0.89 0.81 2uxkM1 GLU 236 H 0.00 0.16 -0.31 -0.55 8.60 7.91 2uxkM1 GLU 236 HA 0.00 0.09 0.49 -0.75 4.29 4.13 2uxkM1 GLU 236 HB2 0.00 -0.04 0.05 -0.04 2.09 2.06 2uxkM1 GLU 236 HB3 0.01 0.13 0.03 -0.04 1.99 2.12 2uxkM1 GLU 236 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 2uxkM1 GLU 236 HG3 0.01 0.05 -0.00 -0.04 2.34 2.36 2uxkM1 GLN 237 H 0.02 0.32 -0.23 -0.55 8.47 8.03 2uxkM1 GLN 237 HA 0.02 0.18 0.37 -0.75 4.36 4.18 2uxkM1 GLN 237 HB2 0.05 0.11 0.09 -0.04 2.15 2.36 2uxkM1 GLN 237 HB3 0.04 -0.18 0.06 -0.04 2.02 1.90 2uxkM1 GLN 237 HG2 0.03 0.15 0.01 -0.04 2.40 2.55 2uxkM1 GLN 237 HG3 0.05 0.08 -0.06 -0.04 2.39 2.43 2uxkM1 GLN 237 HE21 0.05 -0.13 0.04 -0.04 6.97 6.88 2uxkM1 GLN 237 HE22 0.04 0.19 -0.04 -0.04 7.69 7.85 2uxkM1 ILE 238 H 0.02 0.41 -0.31 -0.55 8.25 7.82 2uxkM1 ILE 238 HA 0.03 -0.08 0.52 -0.75 4.18 3.89 2uxkM1 ILE 238 HB -0.00 0.23 0.17 -0.04 1.89 2.25 2uxkM1 ILE 238 HG12 0.04 -0.25 -0.14 -0.04 1.49 1.10 2uxkM1 ILE 238 HG13 0.03 0.24 -0.07 -0.04 1.21 1.37 2uxkM1 ILE 238 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 2uxkM1 ILE 238 HD13 -0.03 -0.00 -0.10 -0.04 0.88 0.70 2uxkM1 ALA 239 H 0.01 0.30 -0.21 -0.55 8.40 7.95 2uxkM1 ALA 239 HA 0.01 0.03 0.37 -0.75 4.34 3.99 2uxkM1 ALA 239 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 2uxkM1 ASP 240 H 0.01 0.21 -0.58 -0.55 8.40 7.49 2uxkM1 ASP 240 HA 0.01 0.05 0.68 -0.75 4.63 4.63 2uxkM1 ASP 240 HB2 0.01 0.03 -0.30 -0.04 2.71 2.40 2uxkM1 ASP 240 HB3 0.01 0.03 0.06 -0.04 2.70 2.76 2uxkM1 ARG 241 H 0.01 0.11 0.04 -0.55 8.46 8.07 2uxkM1 ARG 241 HA 0.02 0.04 0.44 -0.75 4.34 4.08 2uxkM1 ARG 241 HB2 0.02 0.03 0.17 -0.04 1.90 2.08 2uxkM1 ARG 241 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 2uxkM1 ARG 241 HG2 -0.00 0.10 -0.07 -0.04 1.67 1.66 2uxkM1 ARG 241 HG3 0.01 -0.10 0.08 -0.04 1.67 1.63 2uxkM1 ARG 241 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 2uxkM1 ARG 241 HD3 0.02 0.00 0.02 -0.04 3.22 3.22 2uxkM1 GLY 242 H 0.01 -0.04 0.27 -0.55 8.43 8.12 2uxkM1 GLY 242 HA2 -0.00 0.29 0.91 -0.51 4.01 4.70 2uxkM1 GLY 242 HA3 0.01 0.05 0.43 -0.51 4.01 3.99 2uxkM1 THR 243 H -0.04 0.25 0.20 -0.55 8.28 8.14 2uxkM1 THR 243 HA -0.12 0.10 0.54 -0.75 4.39 4.15 2uxkM1 THR 243 HB -0.11 0.06 0.14 -0.04 4.32 4.37 2uxkM1 THR 243 HG23 -0.31 0.03 0.01 -0.04 1.22 0.91 2uxkM1 ALA 244 H -0.04 0.18 -0.09 -0.55 8.40 7.91 2uxkM1 ALA 244 HA -0.04 0.11 0.51 -0.75 4.34 4.17 2uxkM1 ALA 244 HB3 0.12 0.04 -0.02 -0.04 1.41 1.51 2uxkM1 ALA 245 H -0.00 0.12 -0.18 -0.55 8.40 7.79 2uxkM1 ALA 245 HA 0.04 0.06 0.35 -0.75 4.34 4.04 2uxkM1 ALA 245 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 2uxkM1 GLU 246 H -0.06 0.34 -0.21 -0.55 8.60 8.13 2uxkM1 GLU 246 HA -0.05 0.05 0.49 -0.75 4.29 4.02 2uxkM1 GLU 246 HB2 -0.11 0.03 0.16 -0.04 2.09 2.14 2uxkM1 GLU 246 HB3 -0.08 0.01 0.00 -0.04 1.99 1.87 2uxkM1 GLU 246 HG2 -0.03 -0.05 -0.01 -0.04 2.34 2.21 2uxkM1 GLU 246 HG3 -0.04 0.27 -0.01 -0.04 2.34 2.52 2uxkM1 ARG 247 H -0.16 0.73 -0.04 -0.55 8.46 8.44 2uxkM1 ARG 247 HA -0.23 0.03 0.47 -0.75 4.34 3.86 2uxkM1 ARG 247 HB2 -0.18 0.07 0.12 -0.04 1.90 1.87 2uxkM1 ARG 247 HB3 -0.14 -0.01 0.02 -0.04 1.80 1.63 2uxkM1 ARG 247 HG2 -0.23 -0.04 0.02 -0.04 1.67 1.39 2uxkM1 ARG 247 HG3 -0.32 0.16 0.12 -0.04 1.67 1.59 2uxkM1 ARG 247 HD2 -1.02 -0.02 -0.06 -0.04 3.22 2.09 2uxkM1 ARG 247 HD3 -0.30 0.01 -0.02 -0.04 3.22 2.88 2uxkM1 ALA 248 H -0.05 0.54 -0.17 -0.55 8.40 8.18 2uxkM1 ALA 248 HA -0.00 0.06 0.42 -0.75 4.34 4.07 2uxkM1 ALA 248 HB3 0.07 0.02 0.05 -0.04 1.41 1.51 2uxkM1 ALA 249 H -0.00 0.56 -0.14 -0.55 8.40 8.27 2uxkM1 ALA 249 HA 0.09 -0.07 0.36 -0.75 4.34 3.97 2uxkM1 ALA 249 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 2uxkM1 LEU 250 H -0.22 0.44 -0.26 -0.55 8.37 7.79 2uxkM1 LEU 250 HA -0.44 -0.01 0.29 -0.75 4.35 3.44 2uxkM1 LEU 250 HB2 -0.65 0.07 0.11 -0.04 1.64 1.14 2uxkM1 LEU 250 HB3 -1.71 -0.03 -0.01 -0.04 1.64 -0.14 2uxkM1 LEU 250 HG -0.24 0.06 0.04 -0.04 1.64 1.45 2uxkM1 LEU 250 HD13 -0.21 -0.01 -0.06 -0.04 0.93 0.61 2uxkM1 LEU 250 HD23 -0.15 -0.01 -0.04 -0.04 0.89 0.64 2uxkM1 PHE 251 H -0.21 0.61 -0.14 -0.55 8.34 8.05 2uxkM1 PHE 251 HA -0.37 0.02 0.53 -0.75 4.62 4.05 2uxkM1 PHE 251 HB2 -0.35 0.03 0.14 -0.04 3.15 2.93 2uxkM1 PHE 251 HB3 -0.52 0.15 0.18 -0.04 3.06 2.82 2uxkM1 PHE 251 HD2 -1.42 -0.00 -0.13 -0.04 7.28 5.69 2uxkM1 PHE 251 HE2 -1.36 -0.01 -0.04 -0.04 7.38 5.93 2uxkM1 PHE 251 HZ -0.43 -0.00 -0.02 -0.04 7.32 6.82 2uxkM1 TRP 252 H 0.05 0.38 -0.23 -0.55 7.97 7.63 2uxkM1 TRP 252 HA -0.09 0.03 0.44 -0.75 4.62 4.24 2uxkM1 TRP 252 HB2 -0.09 0.05 0.21 -0.04 3.23 3.36 2uxkM1 TRP 252 HB3 -0.21 0.06 0.11 -0.04 3.23 3.15 2uxkM1 TRP 252 HD1 0.01 0.07 -0.01 -0.04 7.22 7.25 2uxkM1 TRP 252 HE1 -0.05 0.00 -0.04 -0.04 10.20 10.07 2uxkM1 TRP 252 HE3 -0.05 -0.03 0.05 -0.04 7.59 7.53 2uxkM1 TRP 252 HZ2 -0.03 0.04 0.00 -0.04 7.44 7.41 2uxkM1 TRP 252 HZ3 0.07 0.02 -0.03 -0.04 7.13 7.15 2uxkM1 TRP 252 HH2 0.10 0.01 -0.02 -0.04 7.19 7.24 2uxkM1 ARG 253 H -0.01 0.49 0.03 -0.55 8.46 8.42 2uxkM1 ARG 253 HA 0.09 -0.00 0.30 -0.75 4.34 3.98 2uxkM1 ARG 253 HB2 0.02 -0.01 -0.08 -0.04 1.90 1.79 2uxkM1 ARG 253 HB3 -0.13 0.01 0.07 -0.04 1.80 1.71 2uxkM1 ARG 253 HG2 0.27 0.03 -0.23 -0.04 1.67 1.70 2uxkM1 ARG 253 HG3 0.15 0.01 -0.17 -0.04 1.67 1.62 2uxkM1 ARG 253 HD2 0.08 -0.04 -0.11 -0.04 3.22 3.11 2uxkM1 ARG 253 HD3 0.13 -0.01 -0.08 -0.04 3.22 3.21 2uxkM1 TRP 254 H -0.11 0.66 -0.20 -0.55 7.97 7.78 2uxkM1 TRP 254 HA -0.06 0.04 0.42 -0.75 4.62 4.26 2uxkM1 TRP 254 HB2 -0.23 0.12 0.11 -0.04 3.23 3.20 2uxkM1 TRP 254 HB3 -0.14 -0.05 0.03 -0.04 3.23 3.03 2uxkM1 TRP 254 HD1 -0.03 -0.04 -0.20 -0.04 7.22 6.91 2uxkM1 TRP 254 HE1 -0.01 -0.04 -0.04 -0.04 10.20 10.06 2uxkM1 TRP 254 HE3 -0.10 0.02 -0.03 -0.04 7.59 7.44 2uxkM1 TRP 254 HZ2 -0.02 -0.03 -0.03 -0.04 7.44 7.32 2uxkM1 TRP 254 HZ3 -0.03 -0.02 -0.03 -0.04 7.13 7.01 2uxkM1 TRP 254 HH2 -0.02 -0.03 -0.03 -0.04 7.19 7.07 2uxkM1 THR 255 H -0.15 0.31 -0.22 -0.55 8.28 7.67 2uxkM1 THR 255 HA -0.12 0.04 0.60 -0.75 4.39 4.15 2uxkM1 THR 255 HB -0.16 -0.02 0.24 -0.04 4.32 4.35 2uxkM1 THR 255 HG23 -0.03 -0.03 -0.08 -0.04 1.22 1.04 2uxkM1 MET 256 H 0.11 0.66 0.11 -0.55 8.47 8.79 2uxkM1 MET 256 HA 0.12 0.20 0.87 -0.75 4.52 4.96 2uxkM1 MET 256 HB2 0.19 -0.04 0.13 -0.04 2.15 2.39 2uxkM1 MET 256 HB3 0.20 -0.04 -0.09 -0.04 2.03 2.06 2uxkM1 MET 256 HG2 0.26 0.12 0.12 -0.04 2.63 3.09 2uxkM1 MET 256 HG3 -0.13 -0.06 -0.13 -0.04 2.56 2.20 2uxkM1 MET 256 HE3 -1.03 -0.02 -0.11 -0.04 2.10 0.91 2uxkM1 GLY 257 H 0.14 0.40 0.05 -0.55 8.43 8.46 2uxkM1 GLY 257 HA2 0.16 0.12 0.39 -0.51 4.01 4.17 2uxkM1 GLY 257 HA3 0.18 0.02 0.34 -0.51 4.01 4.05 2uxkM1 PHE 258 H 0.14 0.29 -0.20 -0.55 8.34 8.01 2uxkM1 PHE 258 HA 0.07 0.08 0.41 -0.75 4.62 4.43 2uxkM1 PHE 258 HB2 0.06 -0.08 0.17 -0.04 3.15 3.26 2uxkM1 PHE 258 HB3 0.05 0.14 -0.07 -0.04 3.06 3.13 2uxkM1 PHE 258 HD2 0.03 0.09 -0.15 -0.04 7.28 7.21 2uxkM1 PHE 258 HE2 -0.21 -0.00 -0.08 -0.04 7.38 7.05 2uxkM1 PHE 258 HZ -0.27 -0.02 -0.08 -0.04 7.32 6.91 2uxkM1 ASN 259 H 0.16 0.31 0.18 -0.55 8.53 8.63 2uxkM1 ASN 259 HA -0.20 0.10 0.68 -0.75 4.76 4.59 2uxkM1 ASN 259 HB2 0.05 -0.05 0.21 -0.04 2.88 3.05 2uxkM1 ASN 259 HB3 0.04 0.07 -0.22 -0.04 2.79 2.63 2uxkM1 ASN 259 HD21 0.06 -0.08 -0.16 -0.04 7.03 6.82 2uxkM1 ASN 259 HD22 0.06 0.42 -0.26 -0.04 7.74 7.92 2uxkM1 ALA 260 H -0.02 0.14 0.12 -0.55 8.40 8.10 2uxkM1 ALA 260 HA 0.18 0.21 0.87 -0.75 4.34 4.84 2uxkM1 ALA 260 HB3 0.05 -0.02 0.03 -0.04 1.41 1.43 2uxkM1 THR 261 H 0.13 0.04 0.17 -0.55 8.28 8.07 2uxkM1 THR 261 HA 0.07 0.33 0.73 -0.75 4.39 4.76 2uxkM1 THR 261 HB 0.07 0.00 0.18 -0.04 4.32 4.53 2uxkM1 THR 261 HG23 0.07 0.06 -0.00 -0.04 1.22 1.31 2uxkM1 MET 262 H 0.08 0.25 0.10 -0.55 8.47 8.35 2uxkM1 MET 262 HA 0.14 0.12 0.39 -0.75 4.52 4.41 2uxkM1 MET 262 HB2 0.08 0.01 0.08 -0.04 2.15 2.28 2uxkM1 MET 262 HB3 0.08 0.03 -0.05 -0.04 2.03 2.05 2uxkM1 MET 262 HG2 0.08 -0.01 -0.04 -0.04 2.63 2.61 2uxkM1 MET 262 HG3 0.12 0.02 -0.07 -0.04 2.56 2.59 2uxkM1 MET 262 HE3 0.08 -0.01 -0.03 -0.04 2.10 2.10 2uxkM1 GLU 263 H 0.08 0.10 -0.12 -0.55 8.60 8.11 2uxkM1 GLU 263 HA 0.11 0.18 0.69 -0.75 4.29 4.52 2uxkM1 GLU 263 HB2 0.04 0.06 0.09 -0.04 2.09 2.24 2uxkM1 GLU 263 HB3 0.05 -0.02 0.05 -0.04 1.99 2.03 2uxkM1 GLU 263 HG2 0.04 -0.05 -0.14 -0.04 2.34 2.14 2uxkM1 GLU 263 HG3 0.00 0.02 0.03 -0.04 2.34 2.36 2uxkM1 GLY 264 H 0.09 0.04 -0.12 -0.55 8.43 7.90 2uxkM1 GLY 264 HA2 0.06 0.10 0.32 -0.51 4.01 3.98 2uxkM1 GLY 264 HA3 0.11 0.06 0.34 -0.51 4.01 4.00 2uxkM1 ILE 265 H 0.09 0.64 -0.12 -0.55 8.25 8.31 2uxkM1 ILE 265 HA 0.23 0.04 0.48 -0.75 4.18 4.18 2uxkM1 ILE 265 HB -0.03 0.02 0.06 -0.04 1.89 1.90 2uxkM1 ILE 265 HG12 -0.16 0.04 -0.02 -0.04 1.49 1.31 2uxkM1 ILE 265 HG13 -0.56 -0.00 -0.05 -0.04 1.21 0.55 2uxkM1 ILE 265 HG23 -0.43 0.04 -0.09 -0.04 0.93 0.41 2uxkM1 ILE 265 HD13 -0.19 -0.01 0.06 -0.04 0.88 0.69 2uxkM1 HIS 266 H 0.05 0.37 -0.43 -0.55 8.41 7.86 2uxkM1 HIS 266 HA -0.13 0.05 0.48 -0.75 4.63 4.28 2uxkM1 HIS 266 HB2 -0.05 0.21 0.16 -0.04 3.26 3.54 2uxkM1 HIS 266 HB3 -0.08 -0.05 0.10 -0.04 3.20 3.14 2uxkM1 HIS 266 HD2 -0.08 -0.01 0.01 -0.04 6.97 6.84 2uxkM1 HIS 266 HE1 0.16 -0.01 0.04 -0.04 7.75 7.89 2uxkM1 ARG 267 H 0.08 0.22 -0.23 -0.55 8.46 7.98 2uxkM1 ARG 267 HA 0.09 0.06 0.67 -0.75 4.34 4.40 2uxkM1 ARG 267 HB2 -0.05 0.14 0.15 -0.04 1.90 2.10 2uxkM1 ARG 267 HB3 0.08 -0.00 0.03 -0.04 1.80 1.86 2uxkM1 ARG 267 HG2 0.07 -0.02 -0.01 -0.04 1.67 1.68 2uxkM1 ARG 267 HG3 0.05 0.03 0.00 -0.04 1.67 1.71 2uxkM1 ARG 267 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 2uxkM1 ARG 267 HD3 0.07 0.02 -0.01 -0.04 3.22 3.26 2uxkM1 TRP 268 H 0.18 0.47 -0.02 -0.55 7.97 8.05 2uxkM1 TRP 268 HA 0.10 0.05 0.52 -0.75 4.62 4.54 2uxkM1 TRP 268 HB2 -0.09 0.11 0.20 -0.04 3.23 3.42 2uxkM1 TRP 268 HB3 -0.03 0.01 -0.02 -0.04 3.23 3.15 2uxkM1 TRP 268 HD1 -0.03 -0.07 -0.18 -0.04 7.22 6.89 2uxkM1 TRP 268 HE1 0.06 -0.01 -0.07 -0.04 10.20 10.14 2uxkM1 TRP 268 HE3 0.06 -0.03 0.02 -0.04 7.59 7.60 2uxkM1 TRP 268 HZ2 0.13 0.02 -0.04 -0.04 7.44 7.51 2uxkM1 TRP 268 HZ3 0.06 0.02 -0.03 -0.04 7.13 7.14 2uxkM1 TRP 268 HH2 0.04 0.03 -0.03 -0.04 7.19 7.18 2uxkM1 ALA 269 H 0.08 0.56 -0.13 -0.55 8.40 8.35 2uxkM1 ALA 269 HA -0.00 0.03 0.35 -0.75 4.34 3.97 2uxkM1 ALA 269 HB3 -0.20 0.03 0.09 -0.04 1.41 1.30 2uxkM1 ILE 270 H 0.01 0.49 -0.14 -0.55 8.25 8.06 2uxkM1 ILE 270 HA -0.07 0.02 0.38 -0.75 4.18 3.76 2uxkM1 ILE 270 HB -0.05 0.07 0.16 -0.04 1.89 2.02 2uxkM1 ILE 270 HG12 -0.25 -0.02 0.01 -0.04 1.49 1.19 2uxkM1 ILE 270 HG13 -0.08 -0.02 0.08 -0.04 1.21 1.15 2uxkM1 ILE 270 HG23 -0.19 0.01 0.07 -0.04 0.93 0.78 2uxkM1 ILE 270 HD13 -0.04 0.01 0.01 -0.04 0.88 0.82 2uxkM1 TRP 271 H 0.17 0.45 -0.25 -0.55 7.97 7.79 2uxkM1 TRP 271 HA -0.04 0.01 0.55 -0.75 4.62 4.38 2uxkM1 TRP 271 HB2 -0.07 0.19 0.17 -0.04 3.23 3.48 2uxkM1 TRP 271 HB3 -0.08 -0.02 -0.03 -0.04 3.23 3.06 2uxkM1 TRP 271 HD1 -0.12 0.15 0.05 -0.04 7.22 7.26 2uxkM1 TRP 271 HE1 -0.06 -0.03 -0.02 -0.04 10.20 10.05 2uxkM1 TRP 271 HE3 -0.11 -0.03 0.02 -0.04 7.59 7.42 2uxkM1 TRP 271 HZ2 -0.07 -0.01 -0.03 -0.04 7.44 7.29 2uxkM1 TRP 271 HZ3 -0.09 0.00 -0.04 -0.04 7.13 6.96 2uxkM1 TRP 271 HH2 -0.09 0.01 -0.03 -0.04 7.19 7.04 2uxkM1 MET 272 H 0.24 0.68 -0.03 -0.55 8.47 8.82 2uxkM1 MET 272 HA 0.21 0.00 0.43 -0.75 4.52 4.41 2uxkM1 MET 272 HB2 0.26 0.04 0.09 -0.04 2.15 2.50 2uxkM1 MET 272 HB3 0.14 0.06 0.13 -0.04 2.03 2.32 2uxkM1 MET 272 HG2 0.15 0.00 -0.27 -0.04 2.63 2.47 2uxkM1 MET 272 HG3 0.20 0.06 -0.25 -0.04 2.56 2.53 2uxkM1 MET 272 HE3 0.18 0.02 -0.04 -0.04 2.10 2.22 2uxkM1 ALA 273 H 0.06 0.51 -0.18 -0.55 8.40 8.24 2uxkM1 ALA 273 HA 0.09 0.08 0.50 -0.75 4.34 4.25 2uxkM1 ALA 273 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 2uxkM1 VAL 274 H -0.04 0.64 0.03 -0.55 8.24 8.32 2uxkM1 VAL 274 HA 0.01 0.01 0.33 -0.75 4.13 3.73 2uxkM1 VAL 274 HB -0.07 -0.07 0.19 -0.04 2.12 2.13 2uxkM1 VAL 274 HG13 -0.17 0.15 0.15 -0.04 0.97 1.05 2uxkM1 VAL 274 HG23 -0.30 -0.01 -0.08 -0.04 0.95 0.52 2uxkM1 LEU 275 H -0.03 0.62 -0.32 -0.55 8.37 8.09 2uxkM1 LEU 275 HA -0.05 -0.04 0.52 -0.75 4.35 4.03 2uxkM1 LEU 275 HB2 -0.82 0.19 0.10 -0.04 1.64 1.08 2uxkM1 LEU 275 HB3 -1.26 -0.08 0.06 -0.04 1.64 0.32 2uxkM1 LEU 275 HG 0.20 0.03 0.05 -0.04 1.64 1.88 2uxkM1 LEU 275 HD13 -0.32 -0.01 -0.08 -0.04 0.93 0.48 2uxkM1 LEU 275 HD23 -0.03 -0.03 0.01 -0.04 0.89 0.80 2uxkM1 VAL 276 H 0.05 0.47 -0.37 -0.55 8.24 7.84 2uxkM1 VAL 276 HA 0.22 0.07 0.47 -0.75 4.13 4.13 2uxkM1 VAL 276 HB 0.10 0.09 0.20 -0.04 2.12 2.47 2uxkM1 VAL 276 HG13 0.10 -0.01 -0.08 -0.04 0.97 0.94 2uxkM1 VAL 276 HG23 0.16 0.03 -0.05 -0.04 0.95 1.04 2uxkM1 THR 277 H 0.11 0.27 -0.07 -0.55 8.28 8.04 2uxkM1 THR 277 HA 0.14 0.06 0.48 -0.75 4.39 4.32 2uxkM1 THR 277 HB 0.18 0.07 0.08 -0.04 4.32 4.61 2uxkM1 THR 277 HG23 0.10 -0.01 0.01 -0.04 1.22 1.29 2uxkM1 LEU 278 H 0.14 0.34 -0.25 -0.55 8.37 8.06 2uxkM1 LEU 278 HA 0.32 0.07 0.52 -0.75 4.35 4.51 2uxkM1 LEU 278 HB2 0.08 0.02 0.20 -0.04 1.64 1.90 2uxkM1 LEU 278 HB3 0.07 -0.01 -0.05 -0.04 1.64 1.61 2uxkM1 LEU 278 HG 0.03 0.12 -0.02 -0.04 1.64 1.73 2uxkM1 LEU 278 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 2uxkM1 LEU 278 HD23 -0.14 -0.01 0.02 -0.04 0.89 0.71 2uxkM1 THR 279 H 0.17 0.53 0.02 -0.55 8.28 8.45 2uxkM1 THR 279 HA 0.27 0.02 0.50 -0.75 4.39 4.43 2uxkM1 THR 279 HB 0.47 -0.05 0.11 -0.04 4.32 4.80 2uxkM1 THR 279 HG23 0.34 0.01 0.06 -0.04 1.22 1.59 2uxkM1 GLY 280 H 0.19 0.45 -0.19 -0.55 8.43 8.33 2uxkM1 GLY 280 HA2 0.11 0.01 0.37 -0.51 4.01 3.99 2uxkM1 GLY 280 HA3 0.10 0.09 0.33 -0.51 4.01 4.02 2uxkM1 GLY 281 H 0.18 0.66 -0.15 -0.55 8.43 8.57 2uxkM1 GLY 281 HA2 -0.29 -0.00 0.38 -0.51 4.01 3.59 2uxkM1 GLY 281 HA3 -0.51 0.09 0.26 -0.51 4.01 3.34 2uxkM1 ILE 282 H 0.26 0.40 -0.31 -0.55 8.25 8.05 2uxkM1 ILE 282 HA 0.14 0.03 0.44 -0.75 4.18 4.04 2uxkM1 ILE 282 HB -0.45 0.09 0.19 -0.04 1.89 1.68 2uxkM1 ILE 282 HG12 0.16 -0.04 0.02 -0.04 1.49 1.60 2uxkM1 ILE 282 HG13 0.34 0.21 0.10 -0.04 1.21 1.82 2uxkM1 ILE 282 HG23 -0.83 -0.02 -0.08 -0.04 0.93 -0.03 2uxkM1 ILE 282 HD13 -0.05 -0.03 -0.04 -0.04 0.88 0.72 2uxkM1 GLY 283 H -0.05 0.62 -0.06 -0.55 8.43 8.40 2uxkM1 GLY 283 HA2 0.03 -0.06 0.35 -0.51 4.01 3.81 2uxkM1 GLY 283 HA3 0.05 -0.00 0.24 -0.51 4.01 3.78 2uxkM1 ILE 284 H -0.02 0.56 -0.12 -0.55 8.25 8.12 2uxkM1 ILE 284 HA 0.08 0.03 0.50 -0.75 4.18 4.03 2uxkM1 ILE 284 HB -0.11 0.05 0.10 -0.04 1.89 1.88 2uxkM1 ILE 284 HG12 -0.04 0.15 0.02 -0.04 1.49 1.58 2uxkM1 ILE 284 HG13 -0.11 -0.04 -0.02 -0.04 1.21 0.99 2uxkM1 ILE 284 HG23 -0.12 0.00 -0.11 -0.04 0.93 0.67 2uxkM1 ILE 284 HD13 -0.29 -0.02 -0.05 -0.04 0.88 0.49 2uxkM1 LEU 285 H -0.05 0.49 -0.18 -0.55 8.37 8.09 2uxkM1 LEU 285 HA -0.01 0.04 0.32 -0.75 4.35 3.95 2uxkM1 LEU 285 HB2 -0.17 0.03 0.14 -0.04 1.64 1.60 2uxkM1 LEU 285 HB3 0.03 0.06 0.16 -0.04 1.64 1.85 2uxkM1 LEU 285 HG 0.05 0.01 -0.14 -0.04 1.64 1.52 2uxkM1 LEU 285 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 2uxkM1 LEU 285 HD23 0.20 -0.03 -0.04 -0.04 0.89 0.98 2uxkM1 LEU 286 H 0.10 0.45 -0.18 -0.55 8.37 8.19 2uxkM1 LEU 286 HA 0.06 0.05 0.52 -0.75 4.35 4.23 2uxkM1 LEU 286 HB2 0.36 0.07 0.03 -0.04 1.64 2.07 2uxkM1 LEU 286 HB3 0.12 -0.10 0.07 -0.04 1.64 1.68 2uxkM1 LEU 286 HG 0.03 0.14 0.02 -0.04 1.64 1.79 2uxkM1 LEU 286 HD13 0.13 -0.03 -0.07 -0.04 0.93 0.91 2uxkM1 LEU 286 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 2uxkM1 SER 287 H 0.20 0.35 -0.43 -0.55 8.46 8.03 2uxkM1 SER 287 HA 0.04 0.06 0.56 -0.75 4.49 4.40 2uxkM1 SER 287 HB2 0.25 0.23 0.26 -0.04 3.95 4.65 2uxkM1 SER 287 HB3 -0.59 -0.01 0.05 -0.04 3.93 3.34 2uxkM1 GLY 288 H -0.06 0.76 0.29 -0.55 8.43 8.86 2uxkM1 GLY 288 HA2 0.03 -0.03 0.28 -0.51 4.01 3.78 2uxkM1 GLY 288 HA3 0.13 0.17 0.53 -0.51 4.01 4.32 2uxkM1 THR 289 H 0.00 0.18 -0.83 -0.55 8.28 7.09 2uxkM1 THR 289 HA -0.02 0.18 0.67 -0.75 4.39 4.47 2uxkM1 THR 289 HB -0.00 -0.07 -0.01 -0.04 4.32 4.20 2uxkM1 THR 289 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 2uxkM1 VAL 290 H -0.06 0.21 0.08 -0.55 8.24 7.93 2uxkM1 VAL 290 HA -0.03 0.19 0.86 -0.75 4.13 4.40 2uxkM1 VAL 290 HB -0.04 0.05 0.13 -0.04 2.12 2.22 2uxkM1 VAL 290 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 2uxkM1 VAL 290 HG23 0.02 -0.01 -0.13 -0.04 0.95 0.79 2uxkM1 VAL 291 H -0.21 0.40 0.26 -0.55 8.24 8.14 2uxkM1 VAL 291 HA -0.29 0.19 0.96 -0.75 4.13 4.23 2uxkM1 VAL 291 HB -1.29 0.02 0.04 -0.04 2.12 0.86 2uxkM1 VAL 291 HG13 -1.42 -0.01 -0.26 -0.04 0.97 -0.77 2uxkM1 VAL 291 HG23 -0.83 0.02 -0.15 -0.04 0.95 -0.05 2uxkM1 ASP 292 H -0.18 0.22 0.08 -0.55 8.40 7.97 2uxkM1 ASP 292 HA -0.10 0.13 0.61 -0.75 4.63 4.51 2uxkM1 ASP 292 HB2 -0.10 -0.04 0.09 -0.04 2.71 2.63 2uxkM1 ASP 292 HB3 -0.10 0.03 -0.01 -0.04 2.70 2.57 2uxkM1 ASN 293 H -0.23 0.09 -0.10 -0.55 8.53 7.75 2uxkM1 ASN 293 HA -0.01 0.30 0.54 -0.75 4.76 4.83 2uxkM1 ASN 293 HB2 -0.03 0.14 -0.24 -0.04 2.88 2.71 2uxkM1 ASN 293 HB3 -0.01 -0.06 0.09 -0.04 2.79 2.76 2uxkM1 ASN 293 HD21 0.07 -0.00 0.02 -0.04 7.03 7.08 2uxkM1 ASN 293 HD22 0.01 0.10 -0.03 -0.04 7.74 7.78 2uxkM1 TRP 294 H 0.27 0.83 0.25 -0.55 7.97 8.78 2uxkM1 TRP 294 HA 0.19 0.04 0.31 -0.75 4.62 4.41 2uxkM1 TRP 294 HB2 0.21 0.17 -0.11 -0.04 3.23 3.46 2uxkM1 TRP 294 HB3 0.26 -0.02 -0.39 -0.04 3.23 3.04 2uxkM1 TRP 294 HD1 0.07 0.11 -0.11 -0.04 7.22 7.25 2uxkM1 TRP 294 HE1 -0.04 0.06 -0.02 -0.04 10.20 10.17 2uxkM1 TRP 294 HE3 -0.19 0.09 0.01 -0.04 7.59 7.46 2uxkM1 TRP 294 HZ2 -0.10 0.09 -0.10 -0.04 7.44 7.29 2uxkM1 TRP 294 HZ3 -1.89 0.04 0.00 -0.04 7.13 5.25 2uxkM1 TRP 294 HH2 -0.33 0.00 -0.03 -0.04 7.19 6.79 2uxkM1 TYR 295 H 0.37 0.23 0.05 -0.55 8.29 8.39 2uxkM1 TYR 295 HA -0.50 0.09 0.52 -0.75 4.56 3.91 2uxkM1 TYR 295 HB2 -0.16 0.17 0.20 -0.04 3.06 3.23 2uxkM1 TYR 295 HB3 -0.04 -0.09 0.13 -0.04 2.98 2.93 2uxkM1 TYR 295 HD2 -0.65 -0.01 -0.03 -0.04 7.15 6.43 2uxkM1 TYR 295 HE2 -0.11 -0.00 -0.03 -0.04 6.85 6.67 2uxkM1 VAL 296 H 0.11 0.07 -0.29 -0.55 8.24 7.58 2uxkM1 VAL 296 HA -0.22 0.05 0.35 -0.75 4.13 3.55 2uxkM1 VAL 296 HB 0.01 0.10 0.13 -0.04 2.12 2.31 2uxkM1 VAL 296 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.82 2uxkM1 VAL 296 HG23 0.07 -0.01 0.01 -0.04 0.95 0.98 2uxkM1 TRP 297 H 0.18 0.50 -0.02 -0.55 7.97 8.09 2uxkM1 TRP 297 HA -0.08 0.08 0.40 -0.75 4.62 4.27 2uxkM1 TRP 297 HB2 -0.23 -0.04 0.10 -0.04 3.23 3.02 2uxkM1 TRP 297 HB3 0.04 0.06 0.12 -0.04 3.23 3.41 2uxkM1 TRP 297 HD1 -0.09 0.06 0.00 -0.04 7.22 7.14 2uxkM1 TRP 297 HE1 0.09 0.00 -0.04 -0.04 10.20 10.21 2uxkM1 TRP 297 HE3 0.39 0.14 -0.18 -0.04 7.59 7.89 2uxkM1 TRP 297 HZ2 0.21 -0.02 -0.02 -0.04 7.44 7.57 2uxkM1 TRP 297 HZ3 0.25 -0.00 0.01 -0.04 7.13 7.35 2uxkM1 TRP 297 HH2 0.18 -0.06 0.01 -0.04 7.19 7.27 2uxkM1 GLY 298 H 0.28 0.56 -0.29 -0.55 8.43 8.44 2uxkM1 GLY 298 HA2 -0.06 0.00 0.45 -0.51 4.01 3.90 2uxkM1 GLY 298 HA3 0.09 0.06 0.36 -0.51 4.01 4.00 2uxkM1 GLN 299 H -0.34 0.43 -0.19 -0.55 8.47 7.82 2uxkM1 GLN 299 HA -0.38 0.01 0.50 -0.75 4.36 3.74 2uxkM1 GLN 299 HB2 -0.33 0.16 0.18 -0.04 2.15 2.12 2uxkM1 GLN 299 HB3 -0.26 -0.07 0.08 -0.04 2.02 1.72 2uxkM1 GLN 299 HG2 -0.87 0.15 0.05 -0.04 2.40 1.70 2uxkM1 GLN 299 HG3 -0.61 -0.09 0.01 -0.04 2.39 1.66 2uxkM1 GLN 299 HE21 -0.11 -0.04 -0.01 -0.04 6.97 6.77 2uxkM1 GLN 299 HE22 -0.39 0.02 -0.03 -0.04 7.69 7.24 2uxkM1 ASN 300 H -0.37 0.34 -0.28 -0.55 8.53 7.68 2uxkM1 ASN 300 HA -0.24 0.12 0.81 -0.75 4.76 4.69 2uxkM1 ASN 300 HB2 -0.32 0.10 0.16 -0.04 2.88 2.77 2uxkM1 ASN 300 HB3 -0.23 0.17 0.13 -0.04 2.79 2.83 2uxkM1 ASN 300 HD21 -0.11 -0.11 -0.05 -0.04 7.03 6.73 2uxkM1 ASN 300 HD22 -0.14 0.14 -0.07 -0.04 7.74 7.62 2uxkM1 HIS 301 H -0.65 0.25 -0.32 -0.55 8.41 7.14 2uxkM1 HIS 301 HA -0.65 -0.02 0.36 -0.75 4.63 3.57 2uxkM1 HIS 301 HB2 -0.22 0.21 0.23 -0.04 3.26 3.43 2uxkM1 HIS 301 HB3 -0.23 -0.11 0.16 -0.04 3.20 2.99 2uxkM1 HIS 301 HD2 -0.11 0.00 -0.11 -0.04 6.97 6.70 2uxkM1 HIS 301 HE1 -0.04 -0.08 0.03 -0.04 7.75 7.62 2uxkM1 GLY 302 H -0.55 -0.07 -1.16 -0.55 8.43 6.10 2uxkM1 GLY 302 HA2 -0.54 -0.05 0.18 -0.51 4.01 3.09 2uxkM1 GLY 302 HA3 -0.17 -0.08 0.13 -0.51 4.01 3.38