============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TRP 23 1.040 -2.260 58.268 58.790 -99.200 -91.000 TRP6 23 1.020 -2.244 60.604 59.017 -99.200 -91.000 PHE 30 1.000 0.184 54.354 62.349 -99.200 -91.000 TYR 52 0.840 -10.511 61.597 80.603 -99.200 -91.000 TYR 60 0.840 5.593 69.918 64.640 -99.200 -91.000 PHE 68 1.000 -0.989 74.193 75.672 -99.200 -91.000 TYR 72 0.840 -1.251 66.779 87.140 -99.200 -91.000 HIS 80 0.900 -8.628 80.464 84.318 -99.200 -91.000 TYR 84 0.840 1.117 76.362 80.622 -99.200 -91.000 PHE 86 1.000 -1.842 76.312 69.637 -99.200 -91.000 TRP 100 1.040 -5.487 67.558 75.572 -99.200 -91.000 TRP6 100 1.020 -5.662 68.239 73.336 -99.200 -91.000 TRP 101 1.040 -9.247 74.505 77.998 -99.200 -91.000 TRP6 101 1.020 -8.814 76.632 77.090 -99.200 -91.000 TYR 103 0.840 -10.480 80.676 70.889 -99.200 -91.000 PHE 132 1.000 -11.712 57.188 78.302 -99.200 -91.000 TYR 133 0.840 -13.965 64.288 72.196 -99.200 -91.000 PHE 142 1.000 -7.987 57.862 68.148 -99.200 -91.000 TYR 145 0.840 -9.582 54.018 63.166 -99.200 -91.000 PHE 155 1.000 -21.880 59.433 85.749 -99.200 -91.000 PHE 159 1.000 -25.638 58.167 90.655 -99.200 -91.000 HIS 162 0.900 -26.895 63.603 96.003 -99.200 -91.000 PHE 164 1.000 -21.375 68.330 87.428 -99.200 -91.000 HIS 201 0.900 12.181 72.473 73.763 -99.200 -91.000 TYR 212 0.840 22.479 76.671 59.003 -99.200 -91.000 PHE 227 1.000 8.703 69.546 75.888 -99.200 -91.000 TRP 232 1.040 6.749 64.029 84.218 -99.200 -91.000 TRP6 232 1.020 4.947 63.796 85.740 -99.200 -91.000 PHE 239 1.000 11.428 71.476 60.999 -99.200 -91.000 PHE 248 1.000 16.620 61.239 56.887 -99.200 -91.000 HIS 251 0.900 18.900 58.053 60.960 -99.200 -91.000 TYR 252 0.840 21.914 51.273 64.566 -99.200 -91.000 TYR 261 0.840 2.247 65.133 59.093 -99.200 -91.000 PHE 280 1.000 8.583 53.856 51.687 -99.200 -91.000 PHE 296 1.000 12.700 46.972 60.384 -99.200 -91.000 PHE 307 1.000 10.926 65.147 53.376 -99.200 -91.000 TYR 309 0.840 12.756 64.833 58.921 -99.200 -91.000 PHE 312 1.000 4.732 63.076 65.855 -99.200 -91.000 HIS 340 0.900 41.453 42.067 57.231 -99.200 -91.000 PHE 342 1.000 32.119 47.685 55.596 -99.200 -91.000 PHE 358 1.000 29.706 68.662 54.795 -99.200 -91.000 PHE 360 1.000 20.243 63.002 60.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ucxB1 ILE 14 HA 0.05 -0.10 0.21 -0.75 4.18 3.58 1ucxB1 ILE 14 HB 0.13 -0.02 -0.06 -0.04 1.89 1.90 1ucxB1 ILE 14 HG12 -0.00 -0.01 -0.04 -0.04 1.49 1.39 1ucxB1 ILE 14 HG13 -0.00 0.00 -0.01 -0.04 1.21 1.16 1ucxB1 ILE 14 HG23 0.03 -0.04 -0.12 -0.04 0.93 0.75 1ucxB1 ILE 14 HD13 -0.12 0.00 -0.05 -0.04 0.88 0.67 1ucxB1 GLN 15 H 0.04 0.07 0.11 -0.55 8.47 8.15 1ucxB1 GLN 15 HA 0.04 0.09 0.55 -0.75 4.36 4.29 1ucxB1 GLN 15 HB2 0.03 0.01 0.03 -0.04 2.15 2.18 1ucxB1 GLN 15 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 1ucxB1 GLN 15 HG2 0.03 -0.02 0.16 -0.04 2.40 2.53 1ucxB1 GLN 15 HG3 0.04 0.02 0.11 -0.04 2.39 2.52 1ucxB1 GLN 15 HE21 0.03 -0.01 0.03 -0.04 6.97 6.97 1ucxB1 GLN 15 HE22 0.03 -0.01 0.05 -0.04 7.69 7.72 1ucxB1 LYS 16 H 0.05 0.22 0.13 -0.55 8.42 8.27 1ucxB1 LYS 16 HA 0.09 0.22 0.69 -0.75 4.32 4.57 1ucxB1 LYS 16 HB2 0.06 -0.13 -0.01 -0.04 1.87 1.75 1ucxB1 LYS 16 HB3 0.10 0.17 0.07 -0.04 1.79 2.08 1ucxB1 LYS 16 HG2 0.06 0.07 0.10 -0.04 1.46 1.65 1ucxB1 LYS 16 HG3 0.04 -0.00 -0.22 -0.04 1.46 1.25 1ucxB1 LYS 16 HD2 0.06 0.03 0.01 -0.04 1.69 1.75 1ucxB1 LYS 16 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 1ucxB1 LYS 16 HE2 0.04 -0.04 -0.06 -0.04 2.99 2.89 1ucxB1 LYS 16 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.93 1ucxB1 LEU 17 H 0.14 0.79 0.35 -0.55 8.37 9.11 1ucxB1 LEU 17 HA -0.02 0.09 0.81 -0.75 4.35 4.48 1ucxB1 LEU 17 HB2 0.00 0.03 -0.04 -0.04 1.64 1.60 1ucxB1 LEU 17 HB3 -0.25 -0.03 0.08 -0.04 1.64 1.39 1ucxB1 LEU 17 HG 0.07 -0.03 -0.24 -0.04 1.64 1.41 1ucxB1 LEU 17 HD13 -0.02 0.04 -0.06 -0.04 0.93 0.85 1ucxB1 LEU 17 HD23 -0.08 0.01 -0.03 -0.04 0.89 0.75 1ucxB1 ASN 18 H -0.12 0.23 0.20 -0.55 8.53 8.30 1ucxB1 ASN 18 HA 0.19 0.06 0.30 -0.75 4.76 4.55 1ucxB1 ASN 18 HB2 0.12 0.11 -0.12 -0.04 2.88 2.95 1ucxB1 ASN 18 HB3 0.17 0.07 0.16 -0.04 2.79 3.16 1ucxB1 ASN 18 HD21 0.07 -0.03 -0.10 -0.04 7.03 6.93 1ucxB1 ASN 18 HD22 0.09 0.03 -0.07 -0.04 7.74 7.76 1ucxB1 ALA 19 H 0.25 0.15 0.05 -0.55 8.40 8.30 1ucxB1 ALA 19 HA 0.01 0.08 0.36 -0.75 4.34 4.03 1ucxB1 ALA 19 HB3 0.22 0.00 0.04 -0.04 1.41 1.63 1ucxB1 LEU 20 H 0.13 0.56 0.35 -0.55 8.37 8.87 1ucxB1 LEU 20 HA 0.22 0.15 1.01 -0.75 4.35 4.97 1ucxB1 LEU 20 HB2 0.39 -0.01 0.21 -0.04 1.64 2.19 1ucxB1 LEU 20 HB3 0.44 0.04 0.06 -0.04 1.64 2.15 1ucxB1 LEU 20 HG 0.07 0.30 0.11 -0.04 1.64 2.08 1ucxB1 LEU 20 HD13 0.16 -0.04 0.05 -0.04 0.93 1.06 1ucxB1 LEU 20 HD23 0.14 -0.00 -0.06 -0.04 0.89 0.92 1ucxB1 LYS 21 H 0.20 0.18 0.24 -0.55 8.42 8.48 1ucxB1 LYS 21 HA 0.33 0.25 0.91 -0.75 4.32 5.06 1ucxB1 LYS 21 HB2 0.00 0.07 0.15 -0.04 1.87 2.04 1ucxB1 LYS 21 HB3 0.14 0.03 0.08 -0.04 1.79 1.99 1ucxB1 LYS 21 HG2 0.09 -0.03 0.09 -0.04 1.46 1.58 1ucxB1 LYS 21 HG3 0.04 -0.01 -0.00 -0.04 1.46 1.44 1ucxB1 LYS 21 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 1ucxB1 LYS 21 HD3 0.00 0.07 -0.01 -0.04 1.68 1.71 1ucxB1 LYS 21 HE2 0.06 0.05 0.01 -0.04 2.99 3.08 1ucxB1 LYS 21 HE3 0.06 -0.03 0.01 -0.04 2.99 2.99 1ucxB1 PRO 22 HA -0.61 -0.00 0.58 -0.51 4.44 3.90 1ucxB1 PRO 22 HB2 -0.52 0.03 0.01 -0.04 2.28 1.76 1ucxB1 PRO 22 HB3 -1.72 -0.04 -0.13 -0.04 2.02 0.09 1ucxB1 PRO 22 HG2 -0.41 0.05 0.03 -0.04 2.03 1.66 1ucxB1 PRO 22 HG3 -0.88 0.03 0.02 -0.04 2.03 1.16 1ucxB1 PRO 22 HD2 -0.28 0.15 0.24 -0.04 3.68 3.75 1ucxB1 PRO 22 HD3 -1.02 0.19 0.18 -0.04 3.65 2.96 1ucxB1 ASP 23 H -0.14 0.13 0.32 -0.55 8.40 8.16 1ucxB1 ASP 23 HA -0.04 0.23 0.94 -0.75 4.63 5.01 1ucxB1 ASP 23 HB2 0.04 0.02 0.14 -0.04 2.71 2.87 1ucxB1 ASP 23 HB3 0.04 -0.01 0.11 -0.04 2.70 2.81 1ucxB1 ASN 24 H -0.05 0.19 0.26 -0.55 8.53 8.39 1ucxB1 ASN 24 HA -0.05 0.19 0.94 -0.75 4.76 5.09 1ucxB1 ASN 24 HB2 -0.01 -0.01 -0.03 -0.04 2.88 2.79 1ucxB1 ASN 24 HB3 0.08 -0.01 0.17 -0.04 2.79 2.99 1ucxB1 ASN 24 HD21 -0.15 0.08 0.03 -0.04 7.03 6.94 1ucxB1 ASN 24 HD22 -0.08 -0.05 -0.03 -0.04 7.74 7.54 1ucxB1 ARG 25 H -0.06 0.30 0.20 -0.55 8.46 8.35 1ucxB1 ARG 25 HA -0.05 0.35 0.93 -0.75 4.34 4.81 1ucxB1 ARG 25 HB2 -0.07 0.03 -0.22 -0.04 1.90 1.60 1ucxB1 ARG 25 HB3 -0.05 -0.01 -0.01 -0.04 1.80 1.69 1ucxB1 ARG 25 HG2 -0.03 -0.03 -0.32 -0.04 1.67 1.24 1ucxB1 ARG 25 HG3 -0.03 -0.01 -0.09 -0.04 1.67 1.50 1ucxB1 ARG 25 HD2 -0.03 0.01 -0.09 -0.04 3.22 3.07 1ucxB1 ARG 25 HD3 -0.03 0.00 -0.09 -0.04 3.22 3.05 1ucxB1 ILE 26 H -0.04 0.49 0.31 -0.55 8.25 8.46 1ucxB1 ILE 26 HA -0.04 0.17 0.94 -0.75 4.18 4.49 1ucxB1 ILE 26 HB -0.05 -0.02 0.17 -0.04 1.89 1.95 1ucxB1 ILE 26 HG12 -0.06 0.07 -0.03 -0.04 1.49 1.43 1ucxB1 ILE 26 HG13 -0.07 -0.06 -0.39 -0.04 1.21 0.65 1ucxB1 ILE 26 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.65 1ucxB1 ILE 26 HD13 -0.07 0.00 -0.07 -0.04 0.88 0.70 1ucxB1 GLU 27 H -0.03 0.19 0.14 -0.55 8.60 8.35 1ucxB1 GLU 27 HA -0.02 0.14 1.02 -0.75 4.29 4.68 1ucxB1 GLU 27 HB2 -0.02 -0.04 0.20 -0.04 2.09 2.19 1ucxB1 GLU 27 HB3 -0.02 0.07 0.05 -0.04 1.99 2.05 1ucxB1 GLU 27 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 1ucxB1 GLU 27 HG3 -0.01 0.05 0.04 -0.04 2.34 2.38 1ucxB1 SER 28 H -0.02 0.40 0.33 -0.55 8.46 8.63 1ucxB1 SER 28 HA -0.04 0.09 0.87 -0.75 4.49 4.66 1ucxB1 SER 28 HB2 -0.04 -0.03 -0.01 -0.04 3.95 3.83 1ucxB1 SER 28 HB3 -0.02 0.10 -0.12 -0.04 3.93 3.85 1ucxB1 GLU 29 H -0.03 -0.07 0.21 -0.55 8.60 8.17 1ucxB1 GLU 29 HA -0.01 0.06 0.38 -0.75 4.29 3.97 1ucxB1 GLU 29 HB2 -0.02 0.05 0.27 -0.04 2.09 2.35 1ucxB1 GLU 29 HB3 -0.01 -0.02 0.32 -0.04 1.99 2.24 1ucxB1 GLU 29 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.27 1ucxB1 GLU 29 HG3 -0.01 0.04 0.10 -0.04 2.34 2.44 1ucxB1 GLY 30 H 0.00 0.50 -0.16 -0.55 8.43 8.23 1ucxB1 GLY 30 HA2 0.01 0.19 0.64 -0.51 4.01 4.34 1ucxB1 GLY 30 HA3 0.02 -0.09 0.11 -0.51 4.01 3.55 1ucxB1 GLY 31 H 0.01 0.62 -0.07 -0.55 8.43 8.44 1ucxB1 GLY 31 HA2 0.02 -0.05 0.32 -0.51 4.01 3.79 1ucxB1 GLY 31 HA3 0.03 0.33 0.94 -0.51 4.01 4.80 1ucxB1 LEU 32 H 0.03 0.51 0.41 -0.55 8.37 8.76 1ucxB1 LEU 32 HA -0.00 0.17 1.04 -0.75 4.35 4.80 1ucxB1 LEU 32 HB2 0.01 0.06 -0.28 -0.04 1.64 1.39 1ucxB1 LEU 32 HB3 0.02 -0.01 0.03 -0.04 1.64 1.63 1ucxB1 LEU 32 HG -0.00 -0.02 -0.13 -0.04 1.64 1.45 1ucxB1 LEU 32 HD13 -0.01 0.08 -0.15 -0.04 0.93 0.81 1ucxB1 LEU 32 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 1ucxB1 ILE 33 H -0.01 0.46 0.36 -0.55 8.25 8.50 1ucxB1 ILE 33 HA 0.02 0.21 0.96 -0.75 4.18 4.62 1ucxB1 ILE 33 HB -0.03 -0.05 0.12 -0.04 1.89 1.89 1ucxB1 ILE 33 HG12 0.03 0.04 -0.01 -0.04 1.49 1.52 1ucxB1 ILE 33 HG13 0.00 -0.07 -0.44 -0.04 1.21 0.66 1ucxB1 ILE 33 HG23 -0.03 -0.00 -0.20 -0.04 0.93 0.66 1ucxB1 ILE 33 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.77 1ucxB1 GLU 34 H 0.02 0.66 0.24 -0.55 8.60 8.98 1ucxB1 GLU 34 HA -0.06 0.36 1.09 -0.75 4.29 4.93 1ucxB1 GLU 34 HB2 -0.01 0.02 0.22 -0.04 2.09 2.29 1ucxB1 GLU 34 HB3 -0.22 -0.01 0.12 -0.04 1.99 1.85 1ucxB1 GLU 34 HG2 -0.08 0.03 -0.02 -0.04 2.34 2.23 1ucxB1 GLU 34 HG3 -0.02 -0.16 -0.30 -0.04 2.34 1.81 1ucxB1 THR 35 H -0.05 0.57 0.31 -0.55 8.28 8.56 1ucxB1 THR 35 HA 0.21 0.14 0.92 -0.75 4.39 4.92 1ucxB1 THR 35 HB 0.31 0.14 -0.04 -0.04 4.32 4.68 1ucxB1 THR 35 HG23 -0.19 -0.04 -0.25 -0.04 1.22 0.70 1ucxB1 TRP 36 H 0.53 0.56 0.22 -0.55 7.97 8.74 1ucxB1 TRP 36 HA 0.02 -0.07 0.72 -0.75 4.62 4.54 1ucxB1 TRP 36 HB2 -0.23 0.03 0.15 -0.04 3.23 3.15 1ucxB1 TRP 36 HB3 -0.21 0.04 -0.08 -0.04 3.23 2.93 1ucxB1 TRP 36 HD1 0.24 0.00 -0.16 -0.04 7.22 7.27 1ucxB1 TRP 36 HE1 0.18 0.38 -0.51 -0.04 10.20 10.20 1ucxB1 TRP 36 HE3 0.02 0.01 -0.31 -0.04 7.59 7.26 1ucxB1 TRP 36 HZ2 0.22 0.21 -0.02 -0.04 7.44 7.82 1ucxB1 TRP 36 HZ3 0.02 -0.03 -0.20 -0.04 7.13 6.88 1ucxB1 TRP 36 HH2 0.26 0.02 -0.11 -0.04 7.19 7.32 1ucxB1 ASN 37 H 0.10 0.09 0.19 -0.55 8.53 8.36 1ucxB1 ASN 37 HA -0.72 0.15 0.40 -0.75 4.76 3.83 1ucxB1 ASN 37 HB2 0.17 0.03 0.16 -0.04 2.88 3.20 1ucxB1 ASN 37 HB3 0.11 -0.02 0.23 -0.04 2.79 3.06 1ucxB1 ASN 37 HD21 0.22 0.08 -0.04 -0.04 7.03 7.25 1ucxB1 ASN 37 HD22 0.45 0.02 -0.00 -0.04 7.74 8.16 1ucxB1 PRO 38 HA -0.27 0.06 0.33 -0.51 4.44 4.04 1ucxB1 PRO 38 HB2 -0.20 0.12 0.09 -0.04 2.28 2.24 1ucxB1 PRO 38 HB3 -0.37 -0.02 0.15 -0.04 2.02 1.74 1ucxB1 PRO 38 HG2 -0.26 0.07 -0.00 -0.04 2.03 1.80 1ucxB1 PRO 38 HG3 -0.38 0.02 0.09 -0.04 2.03 1.72 1ucxB1 PRO 38 HD2 -1.61 0.03 0.21 -0.04 3.68 2.27 1ucxB1 PRO 38 HD3 -0.87 0.31 0.30 -0.04 3.65 3.35 1ucxB1 ASN 39 H -0.07 0.02 -0.65 -0.55 8.53 7.28 1ucxB1 ASN 39 HA 0.02 0.26 0.85 -0.75 4.76 5.13 1ucxB1 ASN 39 HB2 0.05 -0.04 0.01 -0.04 2.88 2.86 1ucxB1 ASN 39 HB3 0.04 0.00 0.14 -0.04 2.79 2.93 1ucxB1 ASN 39 HD21 0.06 0.06 -0.09 -0.04 7.03 7.02 1ucxB1 ASN 39 HD22 0.11 -0.01 -0.01 -0.04 7.74 7.79 1ucxB1 ASN 40 H 0.12 0.26 -0.10 -0.55 8.53 8.26 1ucxB1 ASN 40 HA 0.09 0.11 0.63 -0.75 4.76 4.84 1ucxB1 ASN 40 HB2 0.31 0.06 0.13 -0.04 2.88 3.34 1ucxB1 ASN 40 HB3 0.12 -0.08 0.01 -0.04 2.79 2.80 1ucxB1 ASN 40 HD21 0.14 -0.00 0.06 -0.04 7.03 7.19 1ucxB1 ASN 40 HD22 0.14 0.02 0.06 -0.04 7.74 7.91 1ucxB1 LYS 41 H 0.04 0.14 0.16 -0.55 8.42 8.21 1ucxB1 LYS 41 HA 0.02 0.13 0.47 -0.75 4.32 4.19 1ucxB1 LYS 41 HB2 0.02 0.03 0.16 -0.04 1.87 2.04 1ucxB1 LYS 41 HB3 0.01 0.02 0.18 -0.04 1.79 1.97 1ucxB1 LYS 41 HG2 -0.00 0.01 -0.08 -0.04 1.46 1.35 1ucxB1 LYS 41 HG3 0.01 0.01 0.07 -0.04 1.46 1.50 1ucxB1 LYS 41 HD2 0.02 0.00 0.05 -0.04 1.69 1.72 1ucxB1 LYS 41 HD3 0.02 -0.04 0.05 -0.04 1.68 1.66 1ucxB1 LYS 41 HE2 0.01 0.03 0.00 -0.04 2.99 3.00 1ucxB1 LYS 41 HE3 0.01 0.01 0.01 -0.04 2.99 2.99 1ucxB1 PRO 42 HA -0.14 0.07 0.51 -0.51 4.44 4.36 1ucxB1 PRO 42 HB2 -0.23 0.01 0.05 -0.04 2.28 2.07 1ucxB1 PRO 42 HB3 -0.27 0.03 0.08 -0.04 2.02 1.81 1ucxB1 PRO 42 HG2 -0.08 0.05 0.14 -0.04 2.03 2.10 1ucxB1 PRO 42 HG3 -0.09 0.08 0.10 -0.04 2.03 2.08 1ucxB1 PRO 42 HD2 -0.00 0.03 0.15 -0.04 3.68 3.82 1ucxB1 PRO 42 HD3 -0.01 0.13 0.15 -0.04 3.65 3.87 1ucxB1 PHE 43 H 0.06 0.13 -0.37 -0.55 8.34 7.61 1ucxB1 PHE 43 HA -0.06 0.03 0.57 -0.75 4.62 4.41 1ucxB1 PHE 43 HB2 -0.03 -0.05 0.05 -0.04 3.15 3.08 1ucxB1 PHE 43 HB3 -0.06 0.19 0.05 -0.04 3.06 3.20 1ucxB1 PHE 43 HD2 -0.02 0.05 -0.00 -0.04 7.28 7.27 1ucxB1 PHE 43 HE2 -0.04 -0.02 -0.16 -0.04 7.38 7.12 1ucxB1 PHE 43 HZ -0.37 -0.01 -0.14 -0.04 7.32 6.76 1ucxB1 GLN 44 H 0.07 0.43 -0.11 -0.55 8.47 8.30 1ucxB1 GLN 44 HA 0.03 0.10 0.38 -0.75 4.36 4.11 1ucxB1 GLN 44 HB2 0.01 0.04 0.12 -0.04 2.15 2.27 1ucxB1 GLN 44 HB3 0.01 -0.05 0.07 -0.04 2.02 2.02 1ucxB1 GLN 44 HG2 0.05 0.24 -0.01 -0.04 2.40 2.64 1ucxB1 GLN 44 HG3 0.03 -0.10 -0.08 -0.04 2.39 2.19 1ucxB1 GLN 44 HE21 0.00 -0.05 0.02 -0.04 6.97 6.91 1ucxB1 GLN 44 HE22 0.01 0.07 0.08 -0.04 7.69 7.81 1ucxB1 CYS 45 H -0.03 0.31 -0.28 -0.55 8.50 7.95 1ucxB1 CYS 45 HA -0.04 0.07 0.40 -0.75 4.58 4.25 1ucxB1 CYS 45 HB2 -0.06 0.03 0.06 -0.04 2.97 2.96 1ucxB1 CYS 45 HB3 -0.12 0.02 0.10 -0.04 2.97 2.93 1ucxB1 ALA 46 H -0.09 0.45 -0.03 -0.55 8.40 8.19 1ucxB1 ALA 46 HA -0.08 -0.01 0.40 -0.75 4.34 3.90 1ucxB1 ALA 46 HB3 -0.10 -0.02 0.03 -0.04 1.41 1.28 1ucxB1 GLY 47 H 0.01 0.46 -0.34 -0.55 8.43 8.01 1ucxB1 GLY 47 HA2 0.00 0.12 0.22 -0.51 4.01 3.84 1ucxB1 GLY 47 HA3 -0.01 0.05 0.41 -0.51 4.01 3.95 1ucxB1 VAL 48 H 0.12 0.22 0.01 -0.55 8.24 8.04 1ucxB1 VAL 48 HA -0.04 0.21 1.07 -0.75 4.13 4.62 1ucxB1 VAL 48 HB -0.03 -0.10 -0.11 -0.04 2.12 1.84 1ucxB1 VAL 48 HG13 -0.03 0.03 -0.33 -0.04 0.97 0.61 1ucxB1 VAL 48 HG23 0.16 -0.02 -0.24 -0.04 0.95 0.80 1ucxB1 ALA 49 H -0.12 0.28 0.30 -0.55 8.40 8.30 1ucxB1 ALA 49 HA -0.39 0.21 1.01 -0.75 4.34 4.41 1ucxB1 ALA 49 HB3 -0.32 0.01 0.03 -0.04 1.41 1.09 1ucxB1 LEU 50 H -0.45 0.20 0.11 -0.55 8.37 7.68 1ucxB1 LEU 50 HA -0.11 0.42 1.15 -0.75 4.35 5.06 1ucxB1 LEU 50 HB2 -0.31 -0.05 0.06 -0.04 1.64 1.30 1ucxB1 LEU 50 HB3 -0.15 -0.03 -0.21 -0.04 1.64 1.21 1ucxB1 LEU 50 HG -0.09 -0.02 -0.19 -0.04 1.64 1.30 1ucxB1 LEU 50 HD13 -0.71 -0.00 -0.18 -0.04 0.93 0.00 1ucxB1 LEU 50 HD23 -0.29 0.06 -0.21 -0.04 0.89 0.41 1ucxB1 SER 51 H 0.05 0.62 0.36 -0.55 8.46 8.93 1ucxB1 SER 51 HA 0.26 0.15 0.94 -0.75 4.49 5.08 1ucxB1 SER 51 HB2 0.07 -0.01 0.04 -0.04 3.95 4.01 1ucxB1 SER 51 HB3 0.18 0.02 0.01 -0.04 3.93 4.09 1ucxB1 ARG 52 H 0.23 0.49 0.15 -0.55 8.46 8.77 1ucxB1 ARG 52 HA 0.11 0.27 0.98 -0.75 4.34 4.94 1ucxB1 ARG 52 HB2 0.35 -0.04 0.03 -0.04 1.90 2.20 1ucxB1 ARG 52 HB3 0.28 -0.07 0.17 -0.04 1.80 2.15 1ucxB1 ARG 52 HG2 0.13 0.06 -0.15 -0.04 1.67 1.67 1ucxB1 ARG 52 HG3 0.12 0.06 -0.03 -0.04 1.67 1.78 1ucxB1 ARG 52 HD2 0.23 -0.00 -0.05 -0.04 3.22 3.36 1ucxB1 ARG 52 HD3 0.34 -0.03 -0.04 -0.04 3.22 3.45 1ucxB1 CYS 53 H 0.08 0.20 0.10 -0.55 8.50 8.34 1ucxB1 CYS 53 HA 0.06 0.11 1.02 -0.75 4.58 5.01 1ucxB1 CYS 53 HB2 0.09 -0.03 -0.06 -0.04 2.97 2.93 1ucxB1 CYS 53 HB3 0.08 0.02 0.10 -0.04 2.97 3.13 1ucxB1 THR 54 H 0.05 0.51 0.35 -0.55 8.28 8.64 1ucxB1 THR 54 HA 0.07 0.23 0.62 -0.75 4.39 4.55 1ucxB1 THR 54 HB 0.07 0.04 0.03 -0.04 4.32 4.41 1ucxB1 THR 54 HG23 0.04 -0.06 -0.05 -0.04 1.22 1.12 1ucxB1 LEU 55 H 0.07 0.52 0.19 -0.55 8.37 8.61 1ucxB1 LEU 55 HA 0.05 0.25 1.07 -0.75 4.35 4.97 1ucxB1 LEU 55 HB2 0.07 -0.07 0.07 -0.04 1.64 1.68 1ucxB1 LEU 55 HB3 0.06 0.09 0.00 -0.04 1.64 1.75 1ucxB1 LEU 55 HG 0.13 -0.06 -0.12 -0.04 1.64 1.55 1ucxB1 LEU 55 HD13 0.18 -0.01 -0.31 -0.04 0.93 0.75 1ucxB1 LEU 55 HD23 0.11 -0.05 -0.31 -0.04 0.89 0.59 1ucxB1 ASN 56 H 0.03 0.32 0.04 -0.55 8.53 8.37 1ucxB1 ASN 56 HA 0.02 0.10 0.69 -0.75 4.76 4.81 1ucxB1 ASN 56 HB2 0.02 0.03 -0.04 -0.04 2.88 2.84 1ucxB1 ASN 56 HB3 0.01 -0.03 0.13 -0.04 2.79 2.86 1ucxB1 ASN 56 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.92 1ucxB1 ASN 56 HD22 0.02 0.05 0.01 -0.04 7.74 7.78 1ucxB1 ARG 57 H -0.00 0.10 0.07 -0.55 8.46 8.07 1ucxB1 ARG 57 HA -0.06 0.10 0.26 -0.75 4.34 3.89 1ucxB1 ARG 57 HB2 -0.01 0.01 0.07 -0.04 1.90 1.93 1ucxB1 ARG 57 HB3 0.00 -0.08 0.03 -0.04 1.80 1.71 1ucxB1 ARG 57 HG2 0.01 0.01 -0.22 -0.04 1.67 1.42 1ucxB1 ARG 57 HG3 -0.02 0.14 -0.36 -0.04 1.67 1.39 1ucxB1 ARG 57 HD2 -0.00 -0.18 -0.29 -0.04 3.22 2.71 1ucxB1 ARG 57 HD3 0.01 -0.06 -0.08 -0.04 3.22 3.05 1ucxB1 ASN 58 H -0.11 0.24 0.24 -0.55 8.53 8.36 1ucxB1 ASN 58 HA 0.07 0.02 0.46 -0.75 4.76 4.55 1ucxB1 ASN 58 HB2 0.06 0.12 -0.17 -0.04 2.88 2.85 1ucxB1 ASN 58 HB3 0.14 0.07 0.20 -0.04 2.79 3.15 1ucxB1 ASN 58 HD21 0.13 0.07 0.03 -0.04 7.03 7.22 1ucxB1 ASN 58 HD22 0.29 -0.18 0.11 -0.04 7.74 7.92 1ucxB1 ALA 59 H -0.08 0.33 -0.29 -0.55 8.40 7.82 1ucxB1 ALA 59 HA 0.11 -0.00 0.52 -0.75 4.34 4.21 1ucxB1 ALA 59 HB3 0.04 -0.01 -0.01 -0.04 1.41 1.40 1ucxB1 LEU 60 H 0.14 0.57 0.31 -0.55 8.37 8.84 1ucxB1 LEU 60 HA 0.39 0.19 0.88 -0.75 4.35 5.05 1ucxB1 LEU 60 HB2 0.16 0.00 0.12 -0.04 1.64 1.88 1ucxB1 LEU 60 HB3 0.09 -0.04 -0.01 -0.04 1.64 1.64 1ucxB1 LEU 60 HG 0.18 -0.04 -0.03 -0.04 1.64 1.71 1ucxB1 LEU 60 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.70 1ucxB1 LEU 60 HD23 0.22 -0.03 -0.13 -0.04 0.89 0.91 1ucxB1 ARG 61 H 0.27 0.40 0.27 -0.55 8.46 8.85 1ucxB1 ARG 61 HA 0.06 0.12 0.81 -0.75 4.34 4.59 1ucxB1 ARG 61 HB2 0.15 0.05 0.06 -0.04 1.90 2.13 1ucxB1 ARG 61 HB3 0.07 -0.13 0.13 -0.04 1.80 1.83 1ucxB1 ARG 61 HG2 -0.01 0.13 -0.06 -0.04 1.67 1.70 1ucxB1 ARG 61 HG3 0.06 -0.06 -0.09 -0.04 1.67 1.54 1ucxB1 ARG 61 HD2 0.19 -0.02 -0.12 -0.04 3.22 3.23 1ucxB1 ARG 61 HD3 -0.23 0.05 -0.12 -0.04 3.22 2.88 1ucxB1 ARG 62 H -0.00 0.61 0.23 -0.55 8.46 8.74 1ucxB1 ARG 62 HA 0.05 0.02 0.35 -0.75 4.34 4.01 1ucxB1 ARG 62 HB2 -0.04 -0.02 0.10 -0.04 1.90 1.90 1ucxB1 ARG 62 HB3 0.01 -0.03 0.05 -0.04 1.80 1.80 1ucxB1 ARG 62 HG2 -0.02 -0.09 -0.06 -0.04 1.67 1.46 1ucxB1 ARG 62 HG3 -0.07 0.23 0.05 -0.04 1.67 1.85 1ucxB1 ARG 62 HD2 -0.07 0.02 -0.13 -0.04 3.22 3.00 1ucxB1 ARG 62 HD3 -0.05 -0.08 -0.11 -0.04 3.22 2.93 1ucxB1 PRO 63 HA -0.02 0.24 0.42 -0.51 4.44 4.56 1ucxB1 PRO 63 HB2 0.11 -0.06 0.12 -0.04 2.28 2.41 1ucxB1 PRO 63 HB3 0.16 0.04 0.04 -0.04 2.02 2.21 1ucxB1 PRO 63 HG2 0.07 0.03 0.04 -0.04 2.03 2.13 1ucxB1 PRO 63 HG3 0.32 0.01 -0.02 -0.04 2.03 2.31 1ucxB1 PRO 63 HD2 0.03 0.07 0.19 -0.04 3.68 3.92 1ucxB1 PRO 63 HD3 0.08 0.13 0.21 -0.04 3.65 4.03 1ucxB1 SER 64 H -0.29 0.36 0.42 -0.55 8.46 8.41 1ucxB1 SER 64 HA -0.10 0.20 0.62 -0.75 4.49 4.45 1ucxB1 SER 64 HB2 -0.50 -0.14 0.04 -0.04 3.95 3.31 1ucxB1 SER 64 HB3 -0.29 0.07 -0.01 -0.04 3.93 3.67 1ucxB1 TYR 65 H -0.28 0.25 0.29 -0.55 8.29 8.00 1ucxB1 TYR 65 HA 0.15 0.14 0.43 -0.75 4.56 4.53 1ucxB1 TYR 65 HB2 0.02 0.16 -0.06 -0.04 3.06 3.14 1ucxB1 TYR 65 HB3 0.06 0.04 -0.11 -0.04 2.98 2.92 1ucxB1 TYR 65 HD2 -0.11 -0.04 -0.26 -0.04 7.15 6.70 1ucxB1 TYR 65 HE2 -0.33 -0.03 -0.09 -0.04 6.85 6.36 1ucxB1 THR 66 H 0.23 0.28 0.18 -0.55 8.28 8.42 1ucxB1 THR 66 HA 0.12 0.28 1.07 -0.75 4.39 5.10 1ucxB1 THR 66 HB 0.10 -0.04 0.02 -0.04 4.32 4.35 1ucxB1 THR 66 HG23 0.17 0.11 -0.19 -0.04 1.22 1.27 1ucxB1 ASN 67 H 0.08 0.25 0.16 -0.55 8.53 8.47 1ucxB1 ASN 67 HA -0.01 0.10 0.46 -0.75 4.76 4.56 1ucxB1 ASN 67 HB2 0.02 -0.05 0.23 -0.04 2.88 3.04 1ucxB1 ASN 67 HB3 0.00 0.02 0.13 -0.04 2.79 2.90 1ucxB1 ASN 67 HD21 0.03 0.28 0.12 -0.04 7.03 7.42 1ucxB1 ASN 67 HD22 0.03 -0.07 0.12 -0.04 7.74 7.78 1ucxB1 GLY 68 H 0.04 0.45 -0.40 -0.55 8.43 7.97 1ucxB1 GLY 68 HA2 0.00 0.06 0.45 -0.51 4.01 4.02 1ucxB1 GLY 68 HA3 -0.00 0.05 0.06 -0.51 4.01 3.61 1ucxB1 PRO 69 HA 0.01 0.12 0.52 -0.51 4.44 4.59 1ucxB1 PRO 69 HB2 -0.01 0.09 0.11 -0.04 2.28 2.43 1ucxB1 PRO 69 HB3 0.02 -0.00 0.12 -0.04 2.02 2.12 1ucxB1 PRO 69 HG2 -0.00 0.13 0.18 -0.04 2.03 2.29 1ucxB1 PRO 69 HG3 0.01 -0.05 0.12 -0.04 2.03 2.07 1ucxB1 PRO 69 HD2 -0.02 0.05 0.33 -0.04 3.68 4.00 1ucxB1 PRO 69 HD3 -0.00 0.10 0.31 -0.04 3.65 4.01 1ucxB1 GLN 70 H -0.04 0.60 0.30 -0.55 8.47 8.79 1ucxB1 GLN 70 HA -0.08 0.29 0.91 -0.75 4.36 4.72 1ucxB1 GLN 70 HB2 -0.01 -0.02 -0.08 -0.04 2.15 2.00 1ucxB1 GLN 70 HB3 -0.11 0.02 0.06 -0.04 2.02 1.94 1ucxB1 GLN 70 HG2 -0.18 -0.09 -0.18 -0.04 2.40 1.91 1ucxB1 GLN 70 HG3 -0.07 0.30 -0.02 -0.04 2.39 2.56 1ucxB1 GLN 70 HE21 0.26 -0.05 -0.18 -0.04 6.97 6.95 1ucxB1 GLN 70 HE22 0.02 0.01 -0.23 -0.04 7.69 7.44 1ucxB1 GLU 71 H -0.16 0.40 0.16 -0.55 8.60 8.46 1ucxB1 GLU 71 HA -0.11 0.24 0.82 -0.75 4.29 4.48 1ucxB1 GLU 71 HB2 -0.06 0.03 -0.28 -0.04 2.09 1.75 1ucxB1 GLU 71 HB3 -0.09 -0.07 0.12 -0.04 1.99 1.91 1ucxB1 GLU 71 HG2 0.15 -0.03 -0.23 -0.04 2.34 2.18 1ucxB1 GLU 71 HG3 0.04 0.05 -0.13 -0.04 2.34 2.25 1ucxB1 ILE 72 H -0.22 0.54 0.21 -0.55 8.25 8.23 1ucxB1 ILE 72 HA -0.13 0.12 0.71 -0.75 4.18 4.13 1ucxB1 ILE 72 HB -0.42 -0.05 -0.00 -0.04 1.89 1.38 1ucxB1 ILE 72 HG12 -0.48 0.00 -0.18 -0.04 1.49 0.79 1ucxB1 ILE 72 HG13 -0.38 -0.11 -0.27 -0.04 1.21 0.41 1ucxB1 ILE 72 HG23 -0.25 -0.00 -0.24 -0.04 0.93 0.40 1ucxB1 ILE 72 HD13 -1.08 0.02 -0.20 -0.04 0.88 -0.41 1ucxB1 TYR 73 H 0.16 0.75 0.32 -0.55 8.29 8.96 1ucxB1 TYR 73 HA -0.02 0.27 1.11 -0.75 4.56 5.16 1ucxB1 TYR 73 HB2 0.17 -0.02 -0.01 -0.04 3.06 3.16 1ucxB1 TYR 73 HB3 0.23 0.05 0.19 -0.04 2.98 3.40 1ucxB1 TYR 73 HD2 0.04 -0.06 -0.20 -0.04 7.15 6.90 1ucxB1 TYR 73 HE2 -0.01 -0.05 -0.19 -0.04 6.85 6.56 1ucxB1 ILE 74 H -0.44 0.55 0.10 -0.55 8.25 7.90 1ucxB1 ILE 74 HA -0.22 0.09 0.86 -0.75 4.18 4.16 1ucxB1 ILE 74 HB -0.23 -0.10 0.01 -0.04 1.89 1.52 1ucxB1 ILE 74 HG12 -0.69 0.03 -0.29 -0.04 1.49 0.50 1ucxB1 ILE 74 HG13 -0.42 -0.02 -0.30 -0.04 1.21 0.42 1ucxB1 ILE 74 HG23 0.03 -0.01 -0.41 -0.04 0.93 0.50 1ucxB1 ILE 74 HD13 -0.37 0.03 -0.26 -0.04 0.88 0.24 1ucxB1 GLN 75 H -0.05 0.43 0.43 -0.55 8.47 8.73 1ucxB1 GLN 75 HA 0.08 0.00 0.60 -0.75 4.36 4.29 1ucxB1 GLN 75 HB2 0.28 -0.04 0.07 -0.04 2.15 2.43 1ucxB1 GLN 75 HB3 0.12 0.14 0.20 -0.04 2.02 2.44 1ucxB1 GLN 75 HG2 0.13 0.00 -0.18 -0.04 2.40 2.31 1ucxB1 GLN 75 HG3 0.23 -0.06 -0.00 -0.04 2.39 2.52 1ucxB1 GLN 75 HE21 0.19 0.03 0.01 -0.04 6.97 7.16 1ucxB1 GLN 75 HE22 0.13 -0.02 -0.03 -0.04 7.69 7.73 1ucxB1 GLN 76 H 0.03 0.38 0.28 -0.55 8.47 8.60 1ucxB1 GLN 76 HA -0.00 0.09 0.75 -0.75 4.36 4.44 1ucxB1 GLN 76 HB2 0.03 -0.05 0.06 -0.04 2.15 2.15 1ucxB1 GLN 76 HB3 0.04 0.02 -0.18 -0.04 2.02 1.86 1ucxB1 GLN 76 HG2 0.06 -0.07 0.05 -0.04 2.40 2.40 1ucxB1 GLN 76 HG3 0.05 0.17 -0.25 -0.04 2.39 2.31 1ucxB1 GLN 76 HE21 0.04 -0.08 -0.03 -0.04 6.97 6.86 1ucxB1 GLN 76 HE22 0.04 0.48 -0.01 -0.04 7.69 8.17 1ucxB1 GLY 77 H 0.01 0.09 0.11 -0.55 8.43 8.09 1ucxB1 GLY 77 HA2 0.01 0.01 0.24 -0.51 4.01 3.76 1ucxB1 GLY 77 HA3 0.06 0.26 0.62 -0.51 4.01 4.44 1ucxB1 LYS 78 H -0.05 0.29 0.22 -0.55 8.42 8.33 1ucxB1 LYS 78 HA -0.20 0.18 0.90 -0.75 4.32 4.44 1ucxB1 LYS 78 HB2 -0.11 -0.08 0.10 -0.04 1.87 1.74 1ucxB1 LYS 78 HB3 -0.17 0.12 0.14 -0.04 1.79 1.84 1ucxB1 LYS 78 HG2 -0.07 0.05 0.07 -0.04 1.46 1.46 1ucxB1 LYS 78 HG3 -0.05 -0.12 -0.20 -0.04 1.46 1.05 1ucxB1 LYS 78 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 1ucxB1 LYS 78 HD3 -0.05 -0.06 0.01 -0.04 1.68 1.54 1ucxB1 LYS 78 HE2 -0.07 -0.00 -0.01 -0.04 2.99 2.87 1ucxB1 LYS 78 HE3 -0.06 0.05 0.00 -0.04 2.99 2.94 1ucxB1 GLY 79 H -0.89 0.70 0.34 -0.55 8.43 8.03 1ucxB1 GLY 79 HA2 -0.30 -0.08 0.45 -0.51 4.01 3.57 1ucxB1 GLY 79 HA3 -0.61 0.24 0.59 -0.51 4.01 3.71 1ucxB1 ILE 80 H 0.08 0.46 0.32 -0.55 8.25 8.56 1ucxB1 ILE 80 HA 0.12 0.06 0.99 -0.75 4.18 4.59 1ucxB1 ILE 80 HB 0.01 0.10 0.09 -0.04 1.89 2.05 1ucxB1 ILE 80 HG12 0.34 -0.06 -0.02 -0.04 1.49 1.72 1ucxB1 ILE 80 HG13 0.26 -0.07 -0.21 -0.04 1.21 1.15 1ucxB1 ILE 80 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 1ucxB1 ILE 80 HD13 0.20 0.05 -0.11 -0.04 0.88 0.99 1ucxB1 PHE 81 H -0.14 0.80 0.39 -0.55 8.34 8.85 1ucxB1 PHE 81 HA -0.47 0.08 0.79 -0.75 4.62 4.26 1ucxB1 PHE 81 HB2 -0.00 0.18 0.11 -0.04 3.15 3.40 1ucxB1 PHE 81 HB3 0.14 -0.05 -0.18 -0.04 3.06 2.92 1ucxB1 PHE 81 HD2 0.18 -0.00 -0.34 -0.04 7.28 7.08 1ucxB1 PHE 81 HE2 0.01 0.04 -0.29 -0.04 7.38 7.10 1ucxB1 PHE 81 HZ -0.16 0.01 -0.19 -0.04 7.32 6.94 1ucxB1 GLY 82 H -1.25 0.50 0.32 -0.55 8.43 7.45 1ucxB1 GLY 82 HA2 -0.39 0.20 0.97 -0.51 4.01 4.29 1ucxB1 GLY 82 HA3 -0.76 -0.00 0.29 -0.51 4.01 3.03 1ucxB1 MET 83 H 0.07 0.32 0.13 -0.55 8.47 8.44 1ucxB1 MET 83 HA 0.27 0.24 0.99 -0.75 4.52 5.26 1ucxB1 MET 83 HB2 0.20 0.01 0.21 -0.04 2.15 2.53 1ucxB1 MET 83 HB3 0.20 0.02 0.01 -0.04 2.03 2.22 1ucxB1 MET 83 HG2 0.34 -0.11 -0.32 -0.04 2.63 2.50 1ucxB1 MET 83 HG3 0.21 0.03 -0.03 -0.04 2.56 2.73 1ucxB1 MET 83 HE3 0.03 0.05 0.03 -0.04 2.10 2.17 1ucxB1 ILE 84 H 0.23 0.66 0.15 -0.55 8.25 8.74 1ucxB1 ILE 84 HA 0.18 0.11 0.76 -0.75 4.18 4.48 1ucxB1 ILE 84 HB 0.15 -0.04 0.21 -0.04 1.89 2.16 1ucxB1 ILE 84 HG12 0.27 -0.01 -0.09 -0.04 1.49 1.62 1ucxB1 ILE 84 HG13 0.30 -0.02 -0.15 -0.04 1.21 1.31 1ucxB1 ILE 84 HG23 0.13 0.00 -0.10 -0.04 0.93 0.93 1ucxB1 ILE 84 HD13 0.22 -0.01 -0.07 -0.04 0.88 0.98 1ucxB1 TYR 85 H 0.24 0.33 0.10 -0.55 8.29 8.41 1ucxB1 TYR 85 HA 0.04 0.12 0.57 -0.75 4.56 4.54 1ucxB1 TYR 85 HB2 0.03 0.09 0.08 -0.04 3.06 3.22 1ucxB1 TYR 85 HB3 0.03 -0.08 0.09 -0.04 2.98 2.99 1ucxB1 TYR 85 HD2 -0.01 -0.12 -0.14 -0.04 7.15 6.84 1ucxB1 TYR 85 HE2 -0.00 -0.03 -0.00 -0.04 6.85 6.78 1ucxB1 PRO 86 HA -0.01 0.10 0.46 -0.51 4.44 4.48 1ucxB1 PRO 86 HB2 -0.25 -0.10 0.17 -0.04 2.28 2.05 1ucxB1 PRO 86 HB3 -0.09 0.04 0.07 -0.04 2.02 2.00 1ucxB1 PRO 86 HG2 -0.29 0.04 0.08 -0.04 2.03 1.82 1ucxB1 PRO 86 HG3 -0.15 0.06 0.10 -0.04 2.03 1.99 1ucxB1 PRO 86 HD2 -0.89 0.05 0.25 -0.04 3.68 3.04 1ucxB1 PRO 86 HD3 -0.22 0.42 0.36 -0.04 3.65 4.16 1ucxB1 GLY 87 H 0.32 0.07 -0.03 -0.55 8.43 8.25 1ucxB1 GLY 87 HA2 0.11 0.06 0.30 -0.51 4.01 3.97 1ucxB1 GLY 87 HA3 0.19 -0.05 0.29 -0.51 4.01 3.94 1ucxB1 CYS 88 H 0.32 0.07 -0.56 -0.55 8.50 7.78 1ucxB1 CYS 88 HA 0.06 0.02 0.18 -0.75 4.58 4.08 1ucxB1 CYS 88 HB2 0.19 0.17 0.11 -0.04 2.97 3.41 1ucxB1 CYS 88 HB3 0.08 0.07 0.09 -0.04 2.97 3.16 1ucxB1 PRO 89 HA 0.04 0.08 0.54 -0.51 4.44 4.60 1ucxB1 PRO 89 HB2 0.02 0.05 -0.08 -0.04 2.28 2.23 1ucxB1 PRO 89 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 1ucxB1 PRO 89 HG2 0.01 0.02 0.05 -0.04 2.03 2.08 1ucxB1 PRO 89 HG3 0.02 0.03 0.07 -0.04 2.03 2.10 1ucxB1 PRO 89 HD2 0.03 0.11 0.22 -0.04 3.68 3.99 1ucxB1 PRO 89 HD3 0.02 0.03 0.21 -0.04 3.65 3.87 1ucxB1 SER 90 H 0.03 0.13 0.09 -0.55 8.46 8.17 1ucxB1 SER 90 HA 0.05 0.04 0.46 -0.75 4.49 4.29 1ucxB1 SER 90 HB2 0.02 0.01 0.06 -0.04 3.95 4.00 1ucxB1 SER 90 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.88 1ucxB1 THR 91 H 0.01 0.40 0.35 -0.55 8.28 8.50 1ucxB1 THR 91 HA -0.03 0.04 0.30 -0.75 4.39 3.95 1ucxB1 THR 91 HB -0.09 -0.05 -0.15 -0.04 4.32 3.98 1ucxB1 THR 91 HG23 -0.34 0.01 -0.22 -0.04 1.22 0.64 1ucxB1 ARG 110 HA -0.04 -0.04 0.20 -0.75 4.34 3.71 1ucxB1 ARG 110 HB2 -0.22 -0.03 -0.03 -0.04 1.90 1.58 1ucxB1 ARG 110 HB3 -0.31 0.00 -0.18 -0.04 1.80 1.27 1ucxB1 ARG 110 HG2 -0.05 -0.00 0.04 -0.04 1.67 1.62 1ucxB1 ARG 110 HG3 -0.08 -0.01 -0.01 -0.04 1.67 1.53 1ucxB1 ARG 110 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.13 1ucxB1 ARG 110 HD3 -0.04 -0.00 -0.04 -0.04 3.22 3.09 1ucxB1 HIS 111 H -0.12 0.22 0.20 -0.55 8.41 8.16 1ucxB1 HIS 111 HA 0.05 0.04 0.28 -0.75 4.63 4.24 1ucxB1 HIS 111 HB2 0.09 -0.03 0.10 -0.04 3.26 3.38 1ucxB1 HIS 111 HB3 0.04 0.20 0.35 -0.04 3.20 3.75 1ucxB1 HIS 111 HD2 0.00 0.06 -0.15 -0.04 6.97 6.83 1ucxB1 HIS 111 HE1 0.02 -0.06 -0.09 -0.04 7.75 7.57 1ucxB1 GLN 112 H 0.20 0.12 0.11 -0.55 8.47 8.35 1ucxB1 GLN 112 HA 0.10 0.08 0.63 -0.75 4.36 4.41 1ucxB1 GLN 112 HB2 0.16 -0.06 0.10 -0.04 2.15 2.31 1ucxB1 GLN 112 HB3 0.12 0.10 0.14 -0.04 2.02 2.33 1ucxB1 GLN 112 HG2 0.09 0.22 -0.19 -0.04 2.40 2.49 1ucxB1 GLN 112 HG3 0.11 -0.14 -0.12 -0.04 2.39 2.21 1ucxB1 GLN 112 HE21 0.13 0.37 -0.01 -0.04 6.97 7.42 1ucxB1 GLN 112 HE22 0.11 -0.11 -0.08 -0.04 7.69 7.57 1ucxB1 LYS 113 H 0.03 0.19 0.25 -0.55 8.42 8.34 1ucxB1 LYS 113 HA -0.04 -0.01 0.48 -0.75 4.32 3.99 1ucxB1 LYS 113 HB2 -0.05 0.05 0.26 -0.04 1.87 2.08 1ucxB1 LYS 113 HB3 -0.20 0.02 0.20 -0.04 1.79 1.77 1ucxB1 LYS 113 HG2 -0.26 -0.02 0.11 -0.04 1.46 1.25 1ucxB1 LYS 113 HG3 -0.11 -0.01 0.09 -0.04 1.46 1.39 1ucxB1 LYS 113 HD2 -0.28 0.02 0.22 -0.04 1.69 1.61 1ucxB1 LYS 113 HD3 -0.78 0.09 0.06 -0.04 1.68 1.01 1ucxB1 LYS 113 HE2 0.07 -0.03 -0.62 -0.04 2.99 2.37 1ucxB1 LYS 113 HE3 -0.07 -0.05 -0.04 -0.04 2.99 2.79 1ucxB1 ILE 114 H -0.16 0.07 0.21 -0.55 8.25 7.82 1ucxB1 ILE 114 HA -0.36 0.18 0.92 -0.75 4.18 4.17 1ucxB1 ILE 114 HB -0.09 -0.07 0.03 -0.04 1.89 1.72 1ucxB1 ILE 114 HG12 0.06 -0.01 -0.11 -0.04 1.49 1.38 1ucxB1 ILE 114 HG13 0.01 0.08 -0.03 -0.04 1.21 1.23 1ucxB1 ILE 114 HG23 -0.18 0.03 -0.14 -0.04 0.93 0.60 1ucxB1 ILE 114 HD13 0.15 -0.02 -0.10 -0.04 0.88 0.87 1ucxB1 TYR 115 H -0.53 0.61 0.37 -0.55 8.29 8.19 1ucxB1 TYR 115 HA -0.17 0.13 0.93 -0.75 4.56 4.69 1ucxB1 TYR 115 HB2 -1.34 0.02 0.03 -0.04 3.06 1.72 1ucxB1 TYR 115 HB3 -0.16 0.02 0.01 -0.04 2.98 2.82 1ucxB1 TYR 115 HD2 -0.31 -0.02 -0.00 -0.04 7.15 6.78 1ucxB1 TYR 115 HE2 -0.06 0.02 -1.67 -0.04 6.85 5.10 1ucxB1 ASN 116 H 0.07 0.15 0.17 -0.55 8.53 8.37 1ucxB1 ASN 116 HA 0.05 0.13 1.08 -0.75 4.76 5.27 1ucxB1 ASN 116 HB2 0.03 -0.04 0.01 -0.04 2.88 2.84 1ucxB1 ASN 116 HB3 -0.03 0.15 0.10 -0.04 2.79 2.97 1ucxB1 ASN 116 HD21 -0.01 -0.24 -0.05 -0.04 7.03 6.68 1ucxB1 ASN 116 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 1ucxB1 PHE 117 H -0.03 0.57 0.24 -0.55 8.34 8.57 1ucxB1 PHE 117 HA 0.08 0.18 0.83 -0.75 4.62 4.95 1ucxB1 PHE 117 HB2 -0.04 -0.01 -0.09 -0.04 3.15 2.98 1ucxB1 PHE 117 HB3 0.14 0.03 -0.21 -0.04 3.06 2.98 1ucxB1 PHE 117 HD2 0.16 0.00 -0.50 -0.04 7.28 6.90 1ucxB1 PHE 117 HE2 0.06 0.12 -0.33 -0.04 7.38 7.20 1ucxB1 PHE 117 HZ 0.04 0.06 -0.24 -0.04 7.32 7.13 1ucxB1 ARG 118 H 0.11 0.27 0.11 -0.55 8.46 8.40 1ucxB1 ARG 118 HA -0.04 0.12 0.69 -0.75 4.34 4.35 1ucxB1 ARG 118 HB2 -0.03 0.05 0.03 -0.04 1.90 1.90 1ucxB1 ARG 118 HB3 -0.05 0.00 0.12 -0.04 1.80 1.83 1ucxB1 ARG 118 HG2 -0.03 0.01 -0.08 -0.04 1.67 1.53 1ucxB1 ARG 118 HG3 -0.00 -0.07 -0.17 -0.04 1.67 1.38 1ucxB1 ARG 118 HD2 -0.04 -0.02 -0.09 -0.04 3.22 3.03 1ucxB1 ARG 118 HD3 -0.04 0.05 -0.16 -0.04 3.22 3.04 1ucxB1 GLU 119 H -0.00 0.29 0.15 -0.55 8.60 8.49 1ucxB1 GLU 119 HA -0.08 0.01 0.15 -0.75 4.29 3.61 1ucxB1 GLU 119 HB2 -0.08 0.29 -0.01 -0.04 2.09 2.25 1ucxB1 GLU 119 HB3 -0.01 -0.09 0.05 -0.04 1.99 1.89 1ucxB1 GLU 119 HG2 -0.04 -0.03 0.06 -0.04 2.34 2.30 1ucxB1 GLU 119 HG3 -0.06 -0.01 -0.10 -0.04 2.34 2.13 1ucxB1 GLY 120 H -0.32 0.68 0.25 -0.55 8.43 8.49 1ucxB1 GLY 120 HA2 -0.23 0.05 0.39 -0.51 4.01 3.71 1ucxB1 GLY 120 HA3 -0.18 -0.04 0.63 -0.51 4.01 3.91 1ucxB1 ASP 121 H -0.22 0.16 -0.12 -0.55 8.40 7.67 1ucxB1 ASP 121 HA -0.09 0.14 1.00 -0.75 4.63 4.93 1ucxB1 ASP 121 HB2 -0.07 0.05 0.03 -0.04 2.71 2.68 1ucxB1 ASP 121 HB3 -0.10 -0.00 -0.16 -0.04 2.70 2.40 1ucxB1 LEU 122 H -0.06 0.58 0.35 -0.55 8.37 8.69 1ucxB1 LEU 122 HA 0.06 0.24 0.98 -0.75 4.35 4.88 1ucxB1 LEU 122 HB2 0.20 -0.07 -0.08 -0.04 1.64 1.64 1ucxB1 LEU 122 HB3 0.14 -0.01 0.14 -0.04 1.64 1.87 1ucxB1 LEU 122 HG 0.25 0.07 -0.24 -0.04 1.64 1.67 1ucxB1 LEU 122 HD13 0.26 0.01 -0.17 -0.04 0.93 0.99 1ucxB1 LEU 122 HD23 0.31 -0.02 -0.14 -0.04 0.89 0.99 1ucxB1 ILE 123 H -0.13 0.69 0.28 -0.55 8.25 8.54 1ucxB1 ILE 123 HA -0.07 0.36 1.05 -0.75 4.18 4.76 1ucxB1 ILE 123 HB -0.52 -0.09 0.04 -0.04 1.89 1.27 1ucxB1 ILE 123 HG12 -0.45 0.07 -0.13 -0.04 1.49 0.94 1ucxB1 ILE 123 HG13 -0.35 -0.14 -0.32 -0.04 1.21 0.36 1ucxB1 ILE 123 HG23 -0.73 0.05 -0.14 -0.04 0.93 0.06 1ucxB1 ILE 123 HD13 -1.07 -0.01 -0.21 -0.04 0.88 -0.46 1ucxB1 ALA 124 H 0.01 0.54 0.16 -0.55 8.40 8.56 1ucxB1 ALA 124 HA -0.13 0.17 0.98 -0.75 4.34 4.59 1ucxB1 ALA 124 HB3 -0.22 -0.01 -0.08 -0.04 1.41 1.06 1ucxB1 VAL 125 H -0.17 0.55 0.15 -0.55 8.24 8.23 1ucxB1 VAL 125 HA -0.10 0.21 0.88 -0.75 4.13 4.37 1ucxB1 VAL 125 HB -0.26 -0.09 0.07 -0.04 2.12 1.79 1ucxB1 VAL 125 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.81 1ucxB1 VAL 125 HG23 -0.64 -0.02 -0.33 -0.04 0.95 -0.08 1ucxB1 PRO 126 HA 0.11 -0.01 0.38 -0.51 4.44 4.40 1ucxB1 PRO 126 HB2 0.14 0.00 -0.01 -0.04 2.28 2.37 1ucxB1 PRO 126 HB3 0.30 0.02 0.07 -0.04 2.02 2.37 1ucxB1 PRO 126 HG2 -0.19 0.06 0.05 -0.04 2.03 1.91 1ucxB1 PRO 126 HG3 -0.11 0.02 0.02 -0.04 2.03 1.92 1ucxB1 PRO 126 HD2 0.00 0.10 0.17 -0.04 3.68 3.91 1ucxB1 PRO 126 HD3 -0.10 0.28 -0.04 -0.04 3.65 3.75 1ucxB1 THR 127 H 0.11 0.09 0.09 -0.55 8.28 8.03 1ucxB1 THR 127 HA 0.05 0.18 0.36 -0.75 4.39 4.22 1ucxB1 THR 127 HB 0.06 -0.00 0.10 -0.04 4.32 4.43 1ucxB1 THR 127 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.95 1ucxB1 GLY 128 H 0.06 0.35 0.33 -0.55 8.43 8.62 1ucxB1 GLY 128 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 1ucxB1 GLY 128 HA3 -0.08 0.07 0.43 -0.51 4.01 3.92 1ucxB1 VAL 129 H 0.03 0.34 -0.48 -0.55 8.24 7.58 1ucxB1 VAL 129 HA -0.04 -0.02 0.37 -0.75 4.13 3.68 1ucxB1 VAL 129 HB 0.11 0.08 0.02 -0.04 2.12 2.28 1ucxB1 VAL 129 HG13 0.18 0.01 -0.22 -0.04 0.97 0.90 1ucxB1 VAL 129 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.86 1ucxB1 ALA 130 H 0.07 0.16 0.25 -0.55 8.40 8.33 1ucxB1 ALA 130 HA 0.28 0.41 1.04 -0.75 4.34 5.33 1ucxB1 ALA 130 HB3 0.17 -0.03 0.12 -0.04 1.41 1.63 1ucxB1 TRP 131 H -0.14 0.41 0.39 -0.55 7.97 8.08 1ucxB1 TRP 131 HA 0.12 0.11 0.85 -0.75 4.62 4.94 1ucxB1 TRP 131 HB2 0.07 0.11 0.06 -0.04 3.23 3.43 1ucxB1 TRP 131 HB3 0.09 0.00 -0.11 -0.04 3.23 3.18 1ucxB1 TRP 131 HD1 0.08 0.22 -0.10 -0.04 7.22 7.38 1ucxB1 TRP 131 HE1 0.05 -0.06 -0.10 -0.04 10.20 10.05 1ucxB1 TRP 131 HE3 0.01 0.10 -0.38 -0.04 7.59 7.28 1ucxB1 TRP 131 HZ2 0.02 -0.05 -0.15 -0.04 7.44 7.22 1ucxB1 TRP 131 HZ3 -0.03 -0.03 -0.22 -0.04 7.13 6.81 1ucxB1 TRP 131 HH2 -0.00 -0.05 -0.16 -0.04 7.19 6.94 1ucxB1 TRP 132 H -0.13 0.31 0.29 -0.55 7.97 7.88 1ucxB1 TRP 132 HA -0.12 0.29 0.76 -0.75 4.62 4.79 1ucxB1 TRP 132 HB2 0.06 0.09 0.13 -0.04 3.23 3.47 1ucxB1 TRP 132 HB3 0.02 -0.03 0.03 -0.04 3.23 3.21 1ucxB1 TRP 132 HD1 0.08 -0.01 -0.07 -0.04 7.22 7.18 1ucxB1 TRP 132 HE1 0.02 0.03 -0.08 -0.04 10.20 10.14 1ucxB1 TRP 132 HE3 0.17 0.02 -0.28 -0.04 7.59 7.46 1ucxB1 TRP 132 HZ2 -0.10 0.06 -0.11 -0.04 7.44 7.25 1ucxB1 TRP 132 HZ3 0.13 0.01 -0.13 -0.04 7.13 7.10 1ucxB1 TRP 132 HH2 -0.04 0.03 -0.14 -0.04 7.19 7.00 1ucxB1 MET 133 H 0.40 0.36 0.25 -0.55 8.47 8.94 1ucxB1 MET 133 HA 0.32 0.19 1.09 -0.75 4.52 5.36 1ucxB1 MET 133 HB2 0.50 0.03 -0.28 -0.04 2.15 2.36 1ucxB1 MET 133 HB3 0.33 -0.07 0.01 -0.04 2.03 2.25 1ucxB1 MET 133 HG2 0.36 0.05 -0.41 -0.04 2.63 2.59 1ucxB1 MET 133 HG3 0.40 0.09 -0.09 -0.04 2.56 2.93 1ucxB1 MET 133 HE3 -0.46 -0.00 -0.23 -0.04 2.10 1.37 1ucxB1 TYR 134 H 0.50 0.55 0.33 -0.55 8.29 9.12 1ucxB1 TYR 134 HA 0.26 0.50 1.14 -0.75 4.56 5.71 1ucxB1 TYR 134 HB2 0.50 -0.07 -0.02 -0.04 3.06 3.42 1ucxB1 TYR 134 HB3 0.37 -0.04 0.08 -0.04 2.98 3.35 1ucxB1 TYR 134 HD2 0.14 0.02 -0.19 -0.04 7.15 7.07 1ucxB1 TYR 134 HE2 0.05 0.15 -0.20 -0.04 6.85 6.81 1ucxB1 ASN 135 H -0.78 0.58 0.25 -0.55 8.53 8.04 1ucxB1 ASN 135 HA -0.22 0.10 0.99 -0.75 4.76 4.87 1ucxB1 ASN 135 HB2 0.01 -0.03 -0.06 -0.04 2.88 2.76 1ucxB1 ASN 135 HB3 -0.14 0.07 0.12 -0.04 2.79 2.80 1ucxB1 ASN 135 HD21 -0.01 0.11 -0.33 -0.04 7.03 6.76 1ucxB1 ASN 135 HD22 -0.01 0.19 -0.64 -0.04 7.74 7.24 1ucxB1 ASN 136 H -0.20 0.12 0.18 -0.55 8.53 8.08 1ucxB1 ASN 136 HA -0.16 0.11 1.20 -0.75 4.76 5.16 1ucxB1 ASN 136 HB2 0.21 0.03 -0.01 -0.04 2.88 3.06 1ucxB1 ASN 136 HB3 0.03 -0.01 0.02 -0.04 2.79 2.79 1ucxB1 ASN 136 HD21 0.05 0.02 -0.01 -0.04 7.03 7.05 1ucxB1 ASN 136 HD22 0.04 -0.04 -0.09 -0.04 7.74 7.61 1ucxB1 GLU 137 H -0.08 0.08 0.12 -0.55 8.60 8.18 1ucxB1 GLU 137 HA -0.02 0.14 0.57 -0.75 4.29 4.22 1ucxB1 GLU 137 HB2 -0.03 0.04 0.05 -0.04 2.09 2.11 1ucxB1 GLU 137 HB3 -0.02 -0.05 0.18 -0.04 1.99 2.06 1ucxB1 GLU 137 HG2 -0.07 0.08 0.13 -0.04 2.34 2.45 1ucxB1 GLU 137 HG3 -0.04 -0.03 0.07 -0.04 2.34 2.30 1ucxB1 ASP 138 H -0.01 0.11 0.16 -0.55 8.40 8.12 1ucxB1 ASP 138 HA -0.00 0.10 0.49 -0.75 4.63 4.46 1ucxB1 ASP 138 HB2 0.00 -0.06 0.08 -0.04 2.71 2.69 1ucxB1 ASP 138 HB3 0.00 0.02 0.01 -0.04 2.70 2.69 1ucxB1 THR 139 H -0.01 -0.06 -0.20 -0.55 8.28 7.46 1ucxB1 THR 139 HA 0.01 0.10 0.34 -0.75 4.39 4.09 1ucxB1 THR 139 HB -0.00 -0.08 0.04 -0.04 4.32 4.24 1ucxB1 THR 139 HG23 0.01 0.03 -0.10 -0.04 1.22 1.12 1ucxB1 PRO 140 HA 0.03 0.26 0.48 -0.51 4.44 4.69 1ucxB1 PRO 140 HB2 0.04 0.03 -0.10 -0.04 2.28 2.21 1ucxB1 PRO 140 HB3 0.02 -0.02 0.07 -0.04 2.02 2.06 1ucxB1 PRO 140 HG2 0.04 -0.01 0.08 -0.04 2.03 2.09 1ucxB1 PRO 140 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 1ucxB1 PRO 140 HD2 0.02 -0.01 0.15 -0.04 3.68 3.80 1ucxB1 PRO 140 HD3 0.02 0.23 0.26 -0.04 3.65 4.12 1ucxB1 VAL 141 H 0.05 0.36 0.28 -0.55 8.24 8.38 1ucxB1 VAL 141 HA 0.09 0.35 0.64 -0.75 4.13 4.45 1ucxB1 VAL 141 HB 0.13 -0.02 0.17 -0.04 2.12 2.35 1ucxB1 VAL 141 HG13 0.21 -0.02 -0.25 -0.04 0.97 0.86 1ucxB1 VAL 141 HG23 0.19 0.01 -0.03 -0.04 0.95 1.07 1ucxB1 VAL 142 H 0.06 0.45 0.32 -0.55 8.24 8.53 1ucxB1 VAL 142 HA 0.07 0.30 0.91 -0.75 4.13 4.65 1ucxB1 VAL 142 HB 0.09 -0.17 0.22 -0.04 2.12 2.22 1ucxB1 VAL 142 HG13 0.14 0.00 -0.08 -0.04 0.97 0.99 1ucxB1 VAL 142 HG23 0.08 0.09 -0.18 -0.04 0.95 0.90 1ucxB1 ALA 143 H 0.04 0.48 0.13 -0.55 8.40 8.51 1ucxB1 ALA 143 HA -0.01 0.06 1.12 -0.75 4.34 4.75 1ucxB1 ALA 143 HB3 -0.11 -0.01 -0.15 -0.04 1.41 1.10 1ucxB1 VAL 144 H 0.12 0.59 0.36 -0.55 8.24 8.76 1ucxB1 VAL 144 HA -0.01 0.24 1.11 -0.75 4.13 4.72 1ucxB1 VAL 144 HB -0.17 -0.03 -0.03 -0.04 2.12 1.85 1ucxB1 VAL 144 HG13 0.23 0.01 0.03 -0.04 0.97 1.20 1ucxB1 VAL 144 HG23 -0.51 0.01 -0.03 -0.04 0.95 0.37 1ucxB1 SER 145 H -0.08 0.60 0.37 -0.55 8.46 8.81 1ucxB1 SER 145 HA -0.38 0.19 0.94 -0.75 4.49 4.48 1ucxB1 SER 145 HB2 -0.17 0.08 -0.08 -0.04 3.95 3.74 1ucxB1 SER 145 HB3 -0.12 -0.12 -0.17 -0.04 3.93 3.48 1ucxB1 ILE 146 H -0.50 0.37 0.28 -0.55 8.25 7.86 1ucxB1 ILE 146 HA -0.23 0.39 1.08 -0.75 4.18 4.66 1ucxB1 ILE 146 HB -0.20 -0.02 -0.07 -0.04 1.89 1.56 1ucxB1 ILE 146 HG12 -0.60 0.03 0.10 -0.04 1.49 0.98 1ucxB1 ILE 146 HG13 -0.22 -0.03 -0.11 -0.04 1.21 0.81 1ucxB1 ILE 146 HG23 -0.71 -0.01 -0.19 -0.04 0.93 -0.01 1ucxB1 ILE 146 HD13 -0.08 0.01 -0.13 -0.04 0.88 0.64 1ucxB1 ILE 147 H -0.12 0.22 0.24 -0.55 8.25 8.04 1ucxB1 ILE 147 HA -0.06 0.24 0.59 -0.75 4.18 4.19 1ucxB1 ILE 147 HB -0.12 -0.07 0.11 -0.04 1.89 1.78 1ucxB1 ILE 147 HG12 0.04 0.05 -0.18 -0.04 1.49 1.36 1ucxB1 ILE 147 HG13 0.02 0.01 -0.52 -0.04 1.21 0.68 1ucxB1 ILE 147 HG23 -0.05 -0.00 -0.31 -0.04 0.93 0.54 1ucxB1 ILE 147 HD13 0.12 -0.02 -0.17 -0.04 0.88 0.77 1ucxB1 ASP 148 H -0.05 0.56 0.05 -0.55 8.40 8.42 1ucxB1 ASP 148 HA -0.05 0.19 0.85 -0.75 4.63 4.88 1ucxB1 ASP 148 HB2 -0.04 0.03 0.07 -0.04 2.71 2.73 1ucxB1 ASP 148 HB3 -0.03 -0.00 0.30 -0.04 2.70 2.93 1ucxB1 THR 149 H -0.06 0.39 0.14 -0.55 8.28 8.20 1ucxB1 THR 149 HA -0.04 0.04 0.35 -0.75 4.39 3.99 1ucxB1 THR 149 HB -0.06 0.01 -0.10 -0.04 4.32 4.13 1ucxB1 THR 149 HG23 -0.13 -0.01 -0.24 -0.04 1.22 0.80 1ucxB1 ASN 150 H -0.03 0.11 -0.46 -0.55 8.53 7.60 1ucxB1 ASN 150 HA -0.02 0.20 0.82 -0.75 4.76 5.00 1ucxB1 ASN 150 HB2 -0.02 0.11 0.14 -0.04 2.88 3.07 1ucxB1 ASN 150 HB3 -0.02 -0.03 0.09 -0.04 2.79 2.80 1ucxB1 ASN 150 HD21 -0.01 -0.05 0.05 -0.04 7.03 6.97 1ucxB1 ASN 150 HD22 -0.01 -0.02 0.14 -0.04 7.74 7.80 1ucxB1 SER 151 H -0.02 0.30 -0.15 -0.55 8.46 8.04 1ucxB1 SER 151 HA -0.02 0.09 0.45 -0.75 4.49 4.26 1ucxB1 SER 151 HB2 -0.02 0.25 0.30 -0.04 3.95 4.44 1ucxB1 SER 151 HB3 -0.01 -0.18 0.16 -0.04 3.93 3.86 1ucxB1 LEU 152 H -0.02 0.12 0.19 -0.55 8.37 8.12 1ucxB1 LEU 152 HA -0.02 0.24 0.65 -0.75 4.35 4.47 1ucxB1 LEU 152 HB2 -0.02 -0.02 0.16 -0.04 1.64 1.71 1ucxB1 LEU 152 HB3 -0.03 -0.01 -0.00 -0.04 1.64 1.56 1ucxB1 LEU 152 HG -0.02 -0.01 0.06 -0.04 1.64 1.63 1ucxB1 LEU 152 HD13 -0.02 0.04 -0.03 -0.04 0.93 0.88 1ucxB1 LEU 152 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 1ucxB1 GLU 153 H -0.01 -0.01 -0.04 -0.55 8.60 7.99 1ucxB1 GLU 153 HA -0.01 0.13 0.54 -0.75 4.29 4.19 1ucxB1 GLU 153 HB2 0.00 -0.01 -0.05 -0.04 2.09 1.99 1ucxB1 GLU 153 HB3 0.01 0.00 0.03 -0.04 1.99 1.99 1ucxB1 GLU 153 HG2 -0.01 -0.10 0.09 -0.04 2.34 2.28 1ucxB1 GLU 153 HG3 0.02 0.01 0.06 -0.04 2.34 2.38 1ucxB1 ASN 154 H -0.01 -0.02 -0.36 -0.55 8.53 7.60 1ucxB1 ASN 154 HA -0.00 0.05 0.47 -0.75 4.76 4.53 1ucxB1 ASN 154 HB2 -0.01 -0.00 0.20 -0.04 2.88 3.03 1ucxB1 ASN 154 HB3 -0.01 0.14 0.02 -0.04 2.79 2.90 1ucxB1 ASN 154 HD21 -0.01 0.01 -0.31 -0.04 7.03 6.68 1ucxB1 ASN 154 HD22 -0.02 0.42 -0.05 -0.04 7.74 8.06 1ucxB1 GLN 155 H -0.00 0.17 0.22 -0.55 8.47 8.32 1ucxB1 GLN 155 HA -0.00 0.21 0.56 -0.75 4.36 4.37 1ucxB1 GLN 155 HB2 -0.00 0.01 0.13 -0.04 2.15 2.25 1ucxB1 GLN 155 HB3 0.00 -0.06 0.06 -0.04 2.02 1.98 1ucxB1 GLN 155 HG2 -0.00 -0.05 0.06 -0.04 2.40 2.37 1ucxB1 GLN 155 HG3 -0.01 0.12 -0.12 -0.04 2.39 2.34 1ucxB1 GLN 155 HE21 -0.01 -0.09 0.02 -0.04 6.97 6.85 1ucxB1 GLN 155 HE22 -0.01 0.23 0.03 -0.04 7.69 7.90 1ucxB1 LEU 156 H 0.01 0.02 -0.27 -0.55 8.37 7.58 1ucxB1 LEU 156 HA 0.02 0.12 0.58 -0.75 4.35 4.32 1ucxB1 LEU 156 HB2 0.04 0.12 0.21 -0.04 1.64 1.96 1ucxB1 LEU 156 HB3 0.04 -0.07 0.19 -0.04 1.64 1.77 1ucxB1 LEU 156 HG 0.04 -0.04 0.05 -0.04 1.64 1.65 1ucxB1 LEU 156 HD13 0.14 0.00 0.02 -0.04 0.93 1.05 1ucxB1 LEU 156 HD23 0.04 0.01 -0.12 -0.04 0.89 0.78 1ucxB1 ASP 157 H 0.02 0.15 0.20 -0.55 8.40 8.22 1ucxB1 ASP 157 HA 0.00 0.26 0.74 -0.75 4.63 4.88 1ucxB1 ASP 157 HB2 0.00 -0.05 0.10 -0.04 2.71 2.72 1ucxB1 ASP 157 HB3 0.01 0.08 0.01 -0.04 2.70 2.76 1ucxB1 GLN 158 H -0.01 0.14 0.09 -0.55 8.47 8.15 1ucxB1 GLN 158 HA -0.03 0.22 0.35 -0.75 4.36 4.15 1ucxB1 GLN 158 HB2 -0.02 0.02 0.15 -0.04 2.15 2.26 1ucxB1 GLN 158 HB3 -0.01 0.08 0.11 -0.04 2.02 2.16 1ucxB1 GLN 158 HG2 -0.00 0.03 0.07 -0.04 2.40 2.45 1ucxB1 GLN 158 HG3 -0.01 -0.10 0.04 -0.04 2.39 2.29 1ucxB1 GLN 158 HE21 0.00 -0.02 0.00 -0.04 6.97 6.91 1ucxB1 GLN 158 HE22 -0.00 0.05 0.03 -0.04 7.69 7.73 1ucxB1 MET 159 H -0.02 0.19 -0.70 -0.55 8.47 7.40 1ucxB1 MET 159 HA -0.06 0.22 0.90 -0.75 4.52 4.82 1ucxB1 MET 159 HB2 -0.00 -0.08 -0.03 -0.04 2.15 1.99 1ucxB1 MET 159 HB3 -0.02 0.01 -0.25 -0.04 2.03 1.74 1ucxB1 MET 159 HG2 -0.00 -0.03 -0.15 -0.04 2.63 2.41 1ucxB1 MET 159 HG3 0.01 -0.03 -0.07 -0.04 2.56 2.42 1ucxB1 MET 159 HE3 0.07 -0.00 -0.05 -0.04 2.10 2.07 1ucxB1 PRO 160 HA -0.31 0.05 0.58 -0.51 4.44 4.25 1ucxB1 PRO 160 HB2 -1.45 -0.07 0.02 -0.04 2.28 0.74 1ucxB1 PRO 160 HB3 -1.17 -0.01 0.01 -0.04 2.02 0.82 1ucxB1 PRO 160 HG2 -0.46 0.01 0.05 -0.04 2.03 1.59 1ucxB1 PRO 160 HG3 -0.35 0.09 -0.08 -0.04 2.03 1.65 1ucxB1 PRO 160 HD2 -0.17 0.04 0.18 -0.04 3.68 3.70 1ucxB1 PRO 160 HD3 -0.16 0.37 0.18 -0.04 3.65 4.01 1ucxB1 ARG 161 H -0.03 0.21 0.02 -0.55 8.46 8.10 1ucxB1 ARG 161 HA 0.17 -0.04 0.44 -0.75 4.34 4.16 1ucxB1 ARG 161 HB2 -0.12 0.02 -0.08 -0.04 1.90 1.67 1ucxB1 ARG 161 HB3 -0.00 0.12 -0.13 -0.04 1.80 1.75 1ucxB1 ARG 161 HG2 0.06 0.18 -0.25 -0.04 1.67 1.62 1ucxB1 ARG 161 HG3 0.25 -0.10 0.11 -0.04 1.67 1.89 1ucxB1 ARG 161 HD2 0.27 -0.01 -0.01 -0.04 3.22 3.43 1ucxB1 ARG 161 HD3 0.06 -0.01 -0.07 -0.04 3.22 3.15 1ucxB1 ARG 162 H 0.18 0.02 0.06 -0.55 8.46 8.17 1ucxB1 ARG 162 HA 0.09 0.26 0.83 -0.75 4.34 4.76 1ucxB1 ARG 162 HB2 0.09 -0.04 -0.00 -0.04 1.90 1.91 1ucxB1 ARG 162 HB3 -0.25 -0.10 0.07 -0.04 1.80 1.48 1ucxB1 ARG 162 HG2 -0.82 0.02 -0.22 -0.04 1.67 0.60 1ucxB1 ARG 162 HG3 -0.16 0.07 -0.05 -0.04 1.67 1.49 1ucxB1 ARG 162 HD2 -0.30 -0.07 -0.07 -0.04 3.22 2.74 1ucxB1 ARG 162 HD3 -0.24 0.09 -0.10 -0.04 3.22 2.92 1ucxB1 PHE 163 H -0.05 0.60 0.31 -0.55 8.34 8.64 1ucxB1 PHE 163 HA -0.26 0.14 0.84 -0.75 4.62 4.58 1ucxB1 PHE 163 HB2 -1.51 0.06 0.26 -0.04 3.15 1.92 1ucxB1 PHE 163 HB3 -0.67 0.00 0.03 -0.04 3.06 2.38 1ucxB1 PHE 163 HD2 -0.12 0.05 0.02 -0.04 7.28 7.19 1ucxB1 PHE 163 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1ucxB1 PHE 163 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.25 1ucxB1 TYR 164 H -0.09 0.21 0.14 -0.55 8.29 8.00 1ucxB1 TYR 164 HA -0.06 0.17 0.82 -0.75 4.56 4.74 1ucxB1 TYR 164 HB2 -0.06 0.01 0.15 -0.04 3.06 3.12 1ucxB1 TYR 164 HB3 -0.04 0.16 0.07 -0.04 2.98 3.13 1ucxB1 TYR 164 HD2 -0.07 0.14 -0.00 -0.04 7.15 7.17 1ucxB1 TYR 164 HE2 -0.10 -0.04 -0.04 -0.04 6.85 6.64 1ucxB1 LEU 165 H 0.16 0.69 0.31 -0.55 8.37 8.98 1ucxB1 LEU 165 HA 0.16 0.01 0.50 -0.75 4.35 4.27 1ucxB1 LEU 165 HB2 0.16 0.05 -0.01 -0.04 1.64 1.80 1ucxB1 LEU 165 HB3 0.12 0.01 0.03 -0.04 1.64 1.76 1ucxB1 LEU 165 HG 0.17 -0.02 0.08 -0.04 1.64 1.83 1ucxB1 LEU 165 HD13 0.28 -0.00 -0.04 -0.04 0.93 1.14 1ucxB1 LEU 165 HD23 0.15 -0.01 -0.02 -0.04 0.89 0.97 1ucxB1 ALA 166 H 0.11 0.26 -0.09 -0.55 8.40 8.14 1ucxB1 ALA 166 HA 0.04 0.02 0.58 -0.75 4.34 4.23 1ucxB1 ALA 166 HB3 0.01 0.03 -0.05 -0.04 1.41 1.36 1ucxB1 GLY 167 H -0.01 0.11 0.11 -0.55 8.43 8.09 1ucxB1 GLY 167 HA2 -0.05 0.08 0.37 -0.51 4.01 3.90 1ucxB1 GLY 167 HA3 -0.08 0.20 0.28 -0.51 4.01 3.90 1ucxB1 ASN 168 H -0.05 0.27 0.03 -0.55 8.53 8.23 1ucxB1 ASN 168 HA -0.04 -0.01 0.70 -0.75 4.76 4.66 1ucxB1 ASN 168 HB2 -0.04 0.04 0.21 -0.04 2.88 3.06 1ucxB1 ASN 168 HB3 -0.03 0.05 0.01 -0.04 2.79 2.77 1ucxB1 ASN 168 HD21 -0.01 0.01 -0.14 -0.04 7.03 6.85 1ucxB1 ASN 168 HD22 -0.02 -0.05 0.02 -0.04 7.74 7.65 1ucxB1 GLN 169 H -0.06 0.38 0.10 -0.55 8.47 8.34 1ucxB1 GLN 169 HA -0.07 0.12 0.50 -0.75 4.36 4.16 1ucxB1 GLN 169 HB2 -0.12 -0.02 -0.03 -0.04 2.15 1.95 1ucxB1 GLN 169 HB3 -0.13 0.16 -0.32 -0.04 2.02 1.69 1ucxB1 GLN 169 HG2 -0.27 -0.04 -0.47 -0.04 2.40 1.59 1ucxB1 GLN 169 HG3 -0.33 -0.20 -0.30 -0.04 2.39 1.52 1ucxB1 GLN 169 HE21 -0.51 0.29 -0.01 -0.04 6.97 6.70 1ucxB1 GLN 169 HE22 -1.53 -0.16 -0.14 -0.04 7.69 5.83 1ucxB1 GLU 170 H -0.05 0.19 0.08 -0.55 8.60 8.27 1ucxB1 GLU 170 HA -0.01 0.03 0.77 -0.75 4.29 4.32 1ucxB1 GLU 170 HB2 -0.03 0.01 0.07 -0.04 2.09 2.09 1ucxB1 GLU 170 HB3 -0.03 0.18 0.11 -0.04 1.99 2.20 1ucxB1 GLU 170 HG2 -0.05 -0.04 0.14 -0.04 2.34 2.35 1ucxB1 GLU 170 HG3 -0.05 -0.03 0.04 -0.04 2.34 2.26 1ucxB1 GLN 171 H 0.03 0.19 0.20 -0.55 8.47 8.35 1ucxB1 GLN 171 HA 0.22 0.01 0.45 -0.75 4.36 4.30 1ucxB1 GLN 171 HB2 0.03 0.20 0.20 -0.04 2.15 2.54 1ucxB1 GLN 171 HB3 0.00 0.03 0.21 -0.04 2.02 2.22 1ucxB1 GLN 171 HG2 0.06 -0.34 -0.33 -0.04 2.40 1.75 1ucxB1 GLN 171 HG3 0.02 -0.06 0.11 -0.04 2.39 2.41 1ucxB1 GLN 171 HE21 -0.17 0.04 -0.02 -0.04 6.97 6.78 1ucxB1 GLN 171 HE22 -0.18 0.34 0.12 -0.04 7.69 7.93 1ucxB1 GLU 172 H 0.01 0.15 0.12 -0.55 8.60 8.33 1ucxB1 GLU 172 HA -0.12 0.12 0.29 -0.75 4.29 3.83 1ucxB1 GLU 172 HB2 -0.85 -0.08 0.03 -0.04 2.09 1.15 1ucxB1 GLU 172 HB3 -0.44 0.06 -0.11 -0.04 1.99 1.46 1ucxB1 GLU 172 HG2 -0.21 0.05 -0.08 -0.04 2.34 2.06 1ucxB1 GLU 172 HG3 -0.09 0.03 0.03 -0.04 2.34 2.26 1ucxB1 PHE 173 H -0.06 0.01 -0.28 -0.55 8.34 7.46 1ucxB1 PHE 173 HA 0.24 0.14 0.38 -0.75 4.62 4.62 1ucxB1 PHE 173 HB2 0.05 -0.03 -0.11 -0.04 3.15 3.03 1ucxB1 PHE 173 HB3 0.17 0.15 0.04 -0.04 3.06 3.38 1ucxB1 PHE 173 HD2 0.12 -0.06 -0.17 -0.04 7.28 7.13 1ucxB1 PHE 173 HE2 0.02 0.06 -0.19 -0.04 7.38 7.23 1ucxB1 PHE 173 HZ 0.02 0.06 -0.22 -0.04 7.32 7.13 1ucxB1 LEU 174 H 0.04 0.43 -0.28 -0.55 8.37 8.02 1ucxB1 LEU 174 HA 0.03 0.04 0.36 -0.75 4.35 4.03 1ucxB1 LEU 174 HB2 -0.01 -0.03 0.13 -0.04 1.64 1.70 1ucxB1 LEU 174 HB3 -0.04 0.08 0.06 -0.04 1.64 1.70 1ucxB1 LEU 174 HG -0.03 -0.01 0.09 -0.04 1.64 1.64 1ucxB1 LEU 174 HD13 -0.04 -0.00 0.95 -0.04 0.93 1.80 1ucxB1 LEU 174 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.74 1ucxB1 LYS 175 H -0.15 0.24 -0.34 -0.55 8.42 7.62 1ucxB1 LYS 175 HA -0.14 0.04 0.39 -0.75 4.32 3.86 1ucxB1 LYS 175 HB2 -0.23 0.03 0.07 -0.04 1.87 1.71 1ucxB1 LYS 175 HB3 -0.63 0.03 0.05 -0.04 1.79 1.19 1ucxB1 LYS 175 HG2 -0.19 -0.01 0.03 -0.04 1.46 1.26 1ucxB1 LYS 175 HG3 -0.21 0.01 0.02 -0.04 1.46 1.23 1ucxB1 LYS 175 HD2 -0.76 -0.02 -0.08 -0.04 1.69 0.79 1ucxB1 LYS 175 HD3 -0.47 0.02 -0.26 -0.04 1.68 0.93 1ucxB1 LYS 175 HE2 -0.06 -0.02 -0.07 -0.04 2.99 2.80 1ucxB1 LYS 175 HE3 -0.11 -0.00 -0.01 -0.04 2.99 2.83 1ucxB1 TYR 176 H -0.22 0.38 -0.19 -0.55 8.29 7.70 1ucxB1 TYR 176 HA 0.03 0.05 0.41 -0.75 4.56 4.30 1ucxB1 TYR 176 HB2 0.06 0.15 0.12 -0.04 3.06 3.36 1ucxB1 TYR 176 HB3 0.03 -0.02 0.04 -0.04 2.98 2.98 1ucxB1 TYR 176 HD2 0.16 0.04 0.04 -0.04 7.15 7.35 1ucxB1 TYR 176 HE2 0.11 -0.03 -0.10 -0.04 6.85 6.79 1ucxB1 GLN 177 H 0.10 0.21 -0.20 -0.55 8.47 8.04 1ucxB1 GLN 177 HA 0.06 0.02 0.37 -0.75 4.36 4.05 1ucxB1 GLN 177 HB2 0.06 -0.04 0.09 -0.04 2.15 2.22 1ucxB1 GLN 177 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 1ucxB1 GLN 177 HG2 0.01 0.01 -0.01 -0.04 2.40 2.37 1ucxB1 GLN 177 HG3 0.02 -0.02 -0.01 -0.04 2.39 2.35 1ucxB1 GLN 177 HE21 -0.03 -0.03 -0.06 -0.04 6.97 6.81 1ucxB1 GLN 177 HE22 -0.01 0.02 -0.07 -0.04 7.69 7.59 1ucxB1 GLN 178 H -0.00 0.48 -0.19 -0.55 8.47 8.21 1ucxB1 GLN 178 HA -0.00 0.04 0.24 -0.75 4.36 3.89 1ucxB1 GLN 178 HB2 -0.02 -0.06 0.07 -0.04 2.15 2.10 1ucxB1 GLN 178 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 1ucxB1 GLN 178 HG2 -0.05 0.30 0.16 -0.04 2.40 2.77 1ucxB1 GLN 178 HG3 -0.03 -0.04 0.06 -0.04 2.39 2.34 1ucxB1 GLN 178 HE21 -0.05 -0.03 -0.22 -0.04 6.97 6.63 1ucxB1 GLN 178 HE22 -0.04 0.03 0.05 -0.04 7.69 7.69 1ucxB1 GLY 198 HA2 -0.03 -0.01 0.10 -0.51 4.01 3.55 1ucxB1 GLY 198 HA3 -0.03 -0.15 0.13 -0.51 4.01 3.45 1ucxB1 GLY 199 H -0.02 0.25 0.05 -0.55 8.43 8.17 1ucxB1 GLY 199 HA2 -0.02 -0.06 0.36 -0.51 4.01 3.78 1ucxB1 GLY 199 HA3 -0.02 0.16 0.58 -0.51 4.01 4.22 1ucxB1 SER 200 H 0.01 0.06 0.03 -0.55 8.46 8.01 1ucxB1 SER 200 HA 0.05 0.18 0.72 -0.75 4.49 4.69 1ucxB1 SER 200 HB2 0.09 0.20 -0.22 -0.04 3.95 3.97 1ucxB1 SER 200 HB3 0.05 0.28 -0.31 -0.04 3.93 3.90 1ucxB1 ILE 201 H 0.08 0.67 0.21 -0.55 8.25 8.66 1ucxB1 ILE 201 HA -0.00 0.06 0.33 -0.75 4.18 3.82 1ucxB1 ILE 201 HB 0.15 -0.01 0.06 -0.04 1.89 2.04 1ucxB1 ILE 201 HG12 0.17 0.08 0.04 -0.04 1.49 1.75 1ucxB1 ILE 201 HG13 0.21 0.03 -0.25 -0.04 1.21 1.16 1ucxB1 ILE 201 HG23 0.13 0.05 -0.03 -0.04 0.93 1.04 1ucxB1 ILE 201 HD13 0.32 -0.01 -0.07 -0.04 0.88 1.08 1ucxB1 LEU 202 H 0.11 0.06 -0.40 -0.55 8.37 7.60 1ucxB1 LEU 202 HA 0.35 0.14 0.68 -0.75 4.35 4.77 1ucxB1 LEU 202 HB2 0.15 0.14 0.13 -0.04 1.64 2.02 1ucxB1 LEU 202 HB3 0.12 0.12 0.02 -0.04 1.64 1.86 1ucxB1 LEU 202 HG 0.30 -0.05 0.03 -0.04 1.64 1.88 1ucxB1 LEU 202 HD13 0.34 0.01 -0.05 -0.04 0.93 1.19 1ucxB1 LEU 202 HD23 0.10 0.05 0.06 -0.04 0.89 1.06 1ucxB1 SER 203 H 0.06 0.02 -0.21 -0.55 8.46 7.79 1ucxB1 SER 203 HA 0.08 0.09 0.31 -0.75 4.49 4.22 1ucxB1 SER 203 HB2 0.02 0.12 -0.06 -0.04 3.95 3.99 1ucxB1 SER 203 HB3 0.03 -0.06 -0.40 -0.04 3.93 3.45 1ucxB1 GLY 204 H -0.01 0.25 -0.35 -0.55 8.43 7.76 1ucxB1 GLY 204 HA2 -0.03 0.04 0.34 -0.51 4.01 3.85 1ucxB1 GLY 204 HA3 -0.10 -0.01 0.17 -0.51 4.01 3.55 1ucxB1 PHE 205 H 0.09 0.19 -0.44 -0.55 8.34 7.63 1ucxB1 PHE 205 HA -0.01 -0.03 0.45 -0.75 4.62 4.27 1ucxB1 PHE 205 HB2 0.10 0.36 0.08 -0.04 3.15 3.65 1ucxB1 PHE 205 HB3 0.12 -0.07 -0.07 -0.04 3.06 3.01 1ucxB1 PHE 205 HD2 0.04 -0.02 0.08 -0.04 7.28 7.34 1ucxB1 PHE 205 HE2 0.09 -0.02 -0.02 -0.04 7.38 7.39 1ucxB1 PHE 205 HZ 0.11 -0.02 -0.02 -0.04 7.32 7.35 1ucxB1 THR 206 H 0.24 0.02 0.13 -0.55 8.28 8.13 1ucxB1 THR 206 HA 0.09 0.19 0.53 -0.75 4.39 4.44 1ucxB1 THR 206 HB -0.01 -0.02 0.16 -0.04 4.32 4.41 1ucxB1 THR 206 HG23 0.11 -0.12 0.01 -0.04 1.22 1.17 1ucxB1 LEU 207 H 0.08 0.18 0.17 -0.55 8.37 8.25 1ucxB1 LEU 207 HA 0.09 0.23 0.38 -0.75 4.35 4.29 1ucxB1 LEU 207 HB2 0.06 -0.09 0.15 -0.04 1.64 1.73 1ucxB1 LEU 207 HB3 0.05 -0.02 -0.03 -0.04 1.64 1.61 1ucxB1 LEU 207 HG 0.03 -0.00 0.03 -0.04 1.64 1.66 1ucxB1 LEU 207 HD13 0.04 0.03 -0.03 -0.04 0.93 0.93 1ucxB1 LEU 207 HD23 0.04 0.02 0.09 -0.04 0.89 0.99 1ucxB1 GLU 208 H 0.11 0.13 -0.02 -0.55 8.60 8.27 1ucxB1 GLU 208 HA 0.09 0.10 0.39 -0.75 4.29 4.13 1ucxB1 GLU 208 HB2 0.13 0.06 -0.00 -0.04 2.09 2.23 1ucxB1 GLU 208 HB3 0.08 0.04 0.07 -0.04 1.99 2.14 1ucxB1 GLU 208 HG2 0.20 -0.04 -0.03 -0.04 2.34 2.43 1ucxB1 GLU 208 HG3 0.13 0.07 -0.02 -0.04 2.34 2.48 1ucxB1 PHE 209 H 0.29 0.04 -0.41 -0.55 8.34 7.70 1ucxB1 PHE 209 HA -0.03 0.12 0.52 -0.75 4.62 4.47 1ucxB1 PHE 209 HB2 0.01 -0.12 0.09 -0.04 3.15 3.10 1ucxB1 PHE 209 HB3 -0.23 0.12 -0.08 -0.04 3.06 2.83 1ucxB1 PHE 209 HD2 -0.17 -0.03 -0.05 -0.04 7.28 6.99 1ucxB1 PHE 209 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.34 1ucxB1 PHE 209 HZ -0.00 0.02 -0.01 -0.04 7.32 7.28 1ucxB1 LEU 210 H 0.17 0.52 -0.19 -0.55 8.37 8.32 1ucxB1 LEU 210 HA 0.17 0.06 0.41 -0.75 4.35 4.24 1ucxB1 LEU 210 HB2 0.14 0.19 0.17 -0.04 1.64 2.10 1ucxB1 LEU 210 HB3 0.13 -0.07 -0.04 -0.04 1.64 1.62 1ucxB1 LEU 210 HG 0.17 -0.05 -0.04 -0.04 1.64 1.67 1ucxB1 LEU 210 HD13 0.21 -0.01 -0.03 -0.04 0.93 1.06 1ucxB1 LEU 210 HD23 0.16 0.11 -0.17 -0.04 0.89 0.95 1ucxB1 GLU 211 H 0.11 0.34 -0.29 -0.55 8.60 8.22 1ucxB1 GLU 211 HA 0.09 -0.03 0.20 -0.75 4.29 3.80 1ucxB1 GLU 211 HB2 0.08 -0.05 0.21 -0.04 2.09 2.29 1ucxB1 GLU 211 HB3 0.05 0.05 -0.03 -0.04 1.99 2.03 1ucxB1 GLU 211 HG2 0.04 0.01 -0.29 -0.04 2.34 2.06 1ucxB1 GLU 211 HG3 0.06 0.08 -0.11 -0.04 2.34 2.33 1ucxB1 HIS 212 H 0.13 0.52 -0.05 -0.55 8.41 8.46 1ucxB1 HIS 212 HA -0.04 0.01 0.30 -0.75 4.63 4.15 1ucxB1 HIS 212 HB2 -0.06 -0.01 0.16 -0.04 3.26 3.31 1ucxB1 HIS 212 HB3 -0.17 0.08 0.14 -0.04 3.20 3.21 1ucxB1 HIS 212 HD2 -0.10 -0.04 0.00 -0.04 6.97 6.78 1ucxB1 HIS 212 HE1 -0.08 -0.01 0.00 -0.04 7.75 7.62 1ucxB1 ALA 213 H 0.01 0.32 -0.58 -0.55 8.40 7.60 1ucxB1 ALA 213 HA -0.20 0.00 0.29 -0.75 4.34 3.68 1ucxB1 ALA 213 HB3 -0.24 0.00 0.10 -0.04 1.41 1.23 1ucxB1 PHE 214 H 0.23 0.57 0.04 -0.55 8.34 8.63 1ucxB1 PHE 214 HA -0.01 0.11 0.44 -0.75 4.62 4.40 1ucxB1 PHE 214 HB2 0.00 0.09 0.12 -0.04 3.15 3.32 1ucxB1 PHE 214 HB3 0.00 -0.07 0.05 -0.04 3.06 3.01 1ucxB1 PHE 214 HD2 -0.00 0.09 0.08 -0.04 7.28 7.41 1ucxB1 PHE 214 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.35 1ucxB1 PHE 214 HZ 0.05 0.01 -0.01 -0.04 7.32 7.32 1ucxB1 SER 215 H 0.10 0.32 -0.42 -0.55 8.46 7.91 1ucxB1 SER 215 HA 0.04 0.01 0.23 -0.75 4.49 4.02 1ucxB1 SER 215 HB2 0.03 0.07 -0.13 -0.04 3.95 3.88 1ucxB1 SER 215 HB3 0.04 0.17 0.23 -0.04 3.93 4.33 1ucxB1 VAL 216 H 0.09 0.27 -0.02 -0.55 8.24 8.04 1ucxB1 VAL 216 HA 0.03 0.24 0.84 -0.75 4.13 4.49 1ucxB1 VAL 216 HB 0.00 -0.21 0.11 -0.04 2.12 1.98 1ucxB1 VAL 216 HG13 0.06 0.03 -0.28 -0.04 0.97 0.74 1ucxB1 VAL 216 HG23 0.03 0.04 -0.18 -0.04 0.95 0.80 1ucxB1 ASP 217 H 0.00 0.11 0.14 -0.55 8.40 8.11 1ucxB1 ASP 217 HA 0.00 0.22 0.76 -0.75 4.63 4.86 1ucxB1 ASP 217 HB2 -0.00 -0.08 0.13 -0.04 2.71 2.72 1ucxB1 ASP 217 HB3 -0.00 0.15 0.12 -0.04 2.70 2.93 1ucxB1 LYS 218 H 0.01 0.23 0.14 -0.55 8.42 8.24 1ucxB1 LYS 218 HA 0.02 0.12 0.30 -0.75 4.32 4.01 1ucxB1 LYS 218 HB2 0.01 0.05 0.11 -0.04 1.87 2.00 1ucxB1 LYS 218 HB3 0.01 0.04 0.03 -0.04 1.79 1.82 1ucxB1 LYS 218 HG2 0.02 0.01 0.05 -0.04 1.46 1.50 1ucxB1 LYS 218 HG3 0.03 0.01 0.01 -0.04 1.46 1.46 1ucxB1 LYS 218 HD2 0.02 0.02 -0.00 -0.04 1.69 1.68 1ucxB1 LYS 218 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 1ucxB1 LYS 218 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1ucxB1 LYS 218 HE3 0.04 -0.06 -0.07 -0.04 2.99 2.85 1ucxB1 GLN 219 H -0.00 0.04 -0.37 -0.55 8.47 7.59 1ucxB1 GLN 219 HA -0.01 0.16 0.44 -0.75 4.36 4.19 1ucxB1 GLN 219 HB2 -0.01 -0.01 0.07 -0.04 2.15 2.16 1ucxB1 GLN 219 HB3 -0.01 0.00 0.03 -0.04 2.02 2.00 1ucxB1 GLN 219 HG2 -0.01 0.04 -0.08 -0.04 2.40 2.30 1ucxB1 GLN 219 HG3 -0.01 0.02 0.04 -0.04 2.39 2.41 1ucxB1 GLN 219 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.95 1ucxB1 GLN 219 HE22 -0.01 -0.05 0.00 -0.04 7.69 7.59 1ucxB1 ILE 220 H -0.02 0.15 -0.11 -0.55 8.25 7.73 1ucxB1 ILE 220 HA -0.04 0.18 0.73 -0.75 4.18 4.30 1ucxB1 ILE 220 HB -0.06 0.07 0.10 -0.04 1.89 1.96 1ucxB1 ILE 220 HG12 -0.02 -0.08 0.08 -0.04 1.49 1.42 1ucxB1 ILE 220 HG13 -0.05 0.08 -0.22 -0.04 1.21 0.97 1ucxB1 ILE 220 HG23 -0.03 -0.00 -0.03 -0.04 0.93 0.83 1ucxB1 ILE 220 HD13 -0.03 0.02 0.00 -0.04 0.88 0.84 1ucxB1 ALA 221 H -0.02 0.26 -0.25 -0.55 8.40 7.85 1ucxB1 ALA 221 HA -0.07 0.15 0.51 -0.75 4.34 4.17 1ucxB1 ALA 221 HB3 0.03 0.03 -0.07 -0.04 1.41 1.36 1ucxB1 LYS 222 H -0.01 0.26 -0.37 -0.55 8.42 7.74 1ucxB1 LYS 222 HA 0.01 0.14 0.54 -0.75 4.32 4.25 1ucxB1 LYS 222 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 1ucxB1 LYS 222 HB3 -0.00 0.11 0.07 -0.04 1.79 1.92 1ucxB1 LYS 222 HG2 -0.00 -0.03 -0.07 -0.04 1.46 1.32 1ucxB1 LYS 222 HG3 0.01 0.02 0.06 -0.04 1.46 1.52 1ucxB1 LYS 222 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 1ucxB1 LYS 222 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1ucxB1 LYS 222 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1ucxB1 LYS 222 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1ucxB1 ASN 223 H -0.03 0.08 -0.41 -0.55 8.53 7.62 1ucxB1 ASN 223 HA -0.03 0.03 0.52 -0.75 4.76 4.52 1ucxB1 ASN 223 HB2 -0.04 -0.06 0.21 -0.04 2.88 2.94 1ucxB1 ASN 223 HB3 -0.05 0.05 -0.02 -0.04 2.79 2.73 1ucxB1 ASN 223 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.94 1ucxB1 ASN 223 HD22 -0.04 0.00 -0.02 -0.04 7.74 7.64 1ucxB1 LEU 224 H -0.07 0.43 -0.23 -0.55 8.37 7.96 1ucxB1 LEU 224 HA -0.10 0.02 0.28 -0.75 4.35 3.79 1ucxB1 LEU 224 HB2 -0.20 0.13 0.20 -0.04 1.64 1.73 1ucxB1 LEU 224 HB3 -0.13 0.08 0.16 -0.04 1.64 1.71 1ucxB1 LEU 224 HG -0.26 0.01 -0.07 -0.04 1.64 1.28 1ucxB1 LEU 224 HD13 -0.50 -0.01 0.04 -0.04 0.93 0.43 1ucxB1 LEU 224 HD23 -0.86 -0.02 -0.01 -0.04 0.89 -0.04 1ucxB1 GLN 225 H -0.01 0.12 -0.74 -0.55 8.47 7.29 1ucxB1 GLN 225 HA 0.06 0.10 0.19 -0.75 4.36 3.96 1ucxB1 GLN 225 HB2 0.04 0.12 0.09 -0.04 2.15 2.37 1ucxB1 GLN 225 HB3 0.02 -0.06 0.14 -0.04 2.02 2.08 1ucxB1 GLN 225 HG2 0.05 0.02 0.19 -0.04 2.40 2.62 1ucxB1 GLN 225 HG3 0.09 0.14 -0.02 -0.04 2.39 2.57 1ucxB1 GLN 225 HE21 0.04 -0.14 0.03 -0.04 6.97 6.86 1ucxB1 GLN 225 HE22 0.07 0.17 0.00 -0.04 7.69 7.88 1ucxB1 GLY 226 H -0.00 0.40 -0.66 -0.55 8.43 7.61 1ucxB1 GLY 226 HA2 -0.01 -0.13 0.32 -0.51 4.01 3.67 1ucxB1 GLY 226 HA3 -0.00 -0.02 0.39 -0.51 4.01 3.87 1ucxB1 GLU 227 H -0.01 0.19 -0.73 -0.55 8.60 7.51 1ucxB1 GLU 227 HA -0.01 0.17 0.75 -0.75 4.29 4.44 1ucxB1 GLU 227 HB2 -0.01 0.15 0.06 -0.04 2.09 2.25 1ucxB1 GLU 227 HB3 -0.01 -0.10 0.05 -0.04 1.99 1.89 1ucxB1 GLU 227 HG2 0.00 0.10 0.00 -0.04 2.34 2.41 1ucxB1 GLU 227 HG3 -0.00 -0.10 0.00 -0.04 2.34 2.20 1ucxB1 LYS 233 HA -0.04 -0.31 0.34 -0.75 4.32 3.55 1ucxB1 LYS 233 HB2 -0.03 -0.03 0.04 -0.04 1.87 1.80 1ucxB1 LYS 233 HB3 -0.03 -0.02 0.13 -0.04 1.79 1.83 1ucxB1 LYS 233 HG2 -0.03 0.02 0.33 -0.04 1.46 1.74 1ucxB1 LYS 233 HG3 -0.04 0.02 0.27 -0.04 1.46 1.67 1ucxB1 LYS 233 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.66 1ucxB1 LYS 233 HD3 -0.03 0.02 0.03 -0.04 1.68 1.66 1ucxB1 LYS 233 HE2 -0.02 -0.06 0.03 -0.04 2.99 2.90 1ucxB1 LYS 233 HE3 -0.02 0.00 0.03 -0.04 2.99 2.96 1ucxB1 GLY 234 H -0.06 -0.19 0.10 -0.55 8.43 7.74 1ucxB1 GLY 234 HA2 -0.12 0.23 0.19 -0.51 4.01 3.80 1ucxB1 GLY 234 HA3 -0.10 -0.11 0.35 -0.51 4.01 3.64 1ucxB1 ALA 235 H -0.17 0.10 0.05 -0.55 8.40 7.83 1ucxB1 ALA 235 HA -0.48 0.15 0.39 -0.75 4.34 3.65 1ucxB1 ALA 235 HB3 -0.17 -0.00 0.03 -0.04 1.41 1.23 1ucxB1 ILE 236 H -0.06 -0.01 -0.21 -0.55 8.25 7.42 1ucxB1 ILE 236 HA 0.01 0.41 1.00 -0.75 4.18 4.84 1ucxB1 ILE 236 HB 0.01 -0.10 -0.28 -0.04 1.89 1.49 1ucxB1 ILE 236 HG12 0.04 0.05 -0.20 -0.04 1.49 1.34 1ucxB1 ILE 236 HG13 -0.01 -0.22 -0.16 -0.04 1.21 0.78 1ucxB1 ILE 236 HG23 0.06 0.02 -0.17 -0.04 0.93 0.80 1ucxB1 ILE 236 HD13 0.02 0.05 -0.27 -0.04 0.88 0.63 1ucxB1 VAL 237 H 0.02 0.65 0.21 -0.55 8.24 8.58 1ucxB1 VAL 237 HA -0.00 -0.05 0.84 -0.75 4.13 4.16 1ucxB1 VAL 237 HB -0.01 0.04 -0.01 -0.04 2.12 2.10 1ucxB1 VAL 237 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 1ucxB1 VAL 237 HG23 -0.04 0.01 -0.41 -0.04 0.95 0.46 1ucxB1 THR 238 H 0.02 0.10 0.06 -0.55 8.28 7.90 1ucxB1 THR 238 HA 0.07 0.15 0.64 -0.75 4.39 4.49 1ucxB1 THR 238 HB 0.03 0.07 -0.21 -0.04 4.32 4.17 1ucxB1 THR 238 HG23 0.03 0.03 -0.11 -0.04 1.22 1.12 1ucxB1 VAL 239 H 0.13 0.64 0.33 -0.55 8.24 8.80 1ucxB1 VAL 239 HA 0.02 0.01 0.51 -0.75 4.13 3.91 1ucxB1 VAL 239 HB 0.15 0.09 0.31 -0.04 2.12 2.62 1ucxB1 VAL 239 HG13 -0.06 -0.12 -0.02 -0.04 0.97 0.73 1ucxB1 VAL 239 HG23 0.05 0.03 0.10 -0.04 0.95 1.09 1ucxB1 LYS 240 H 0.01 0.15 0.16 -0.55 8.42 8.18 1ucxB1 LYS 240 HA 0.02 0.09 0.10 -0.75 4.32 3.78 1ucxB1 LYS 240 HB2 0.00 0.04 0.13 -0.04 1.87 2.00 1ucxB1 LYS 240 HB3 0.00 -0.10 0.08 -0.04 1.79 1.73 1ucxB1 LYS 240 HG2 0.01 0.04 0.00 -0.04 1.46 1.46 1ucxB1 LYS 240 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.40 1ucxB1 LYS 240 HD2 0.00 0.04 -0.40 -0.04 1.69 1.29 1ucxB1 LYS 240 HD3 0.00 -0.00 -0.09 -0.04 1.68 1.55 1ucxB1 LYS 240 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1ucxB1 LYS 240 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1ucxB1 GLY 241 H 0.00 -0.02 -0.07 -0.55 8.43 7.79 1ucxB1 GLY 241 HA2 0.01 0.11 0.66 -0.51 4.01 4.28 1ucxB1 GLY 241 HA3 0.00 -0.03 0.25 -0.51 4.01 3.72 1ucxB1 GLY 242 H 0.01 -0.18 -0.36 -0.55 8.43 7.35 1ucxB1 GLY 242 HA2 0.09 -0.02 0.37 -0.51 4.01 3.94 1ucxB1 GLY 242 HA3 0.12 0.21 0.63 -0.51 4.01 4.46 1ucxB1 LEU 243 H -0.34 0.10 0.08 -0.55 8.37 7.67 1ucxB1 LEU 243 HA -0.17 -0.10 0.28 -0.75 4.35 3.60 1ucxB1 LEU 243 HB2 -0.86 0.06 0.12 -0.04 1.64 0.91 1ucxB1 LEU 243 HB3 -0.28 -0.03 0.01 -0.04 1.64 1.30 1ucxB1 LEU 243 HG -0.29 -0.04 0.06 -0.04 1.64 1.33 1ucxB1 LEU 243 HD13 -0.39 0.00 0.03 -0.04 0.93 0.53 1ucxB1 LEU 243 HD23 -0.45 0.01 -0.02 -0.04 0.89 0.39 1ucxB1 SER 244 H -0.09 0.06 0.11 -0.55 8.46 8.00 1ucxB1 SER 244 HA -0.02 0.21 0.64 -0.75 4.49 4.56 1ucxB1 SER 244 HB2 -0.03 0.03 0.08 -0.04 3.95 3.99 1ucxB1 SER 244 HB3 -0.04 -0.05 0.03 -0.04 3.93 3.84 1ucxB1 VAL 245 H -0.10 -0.07 -0.22 -0.55 8.24 7.30 1ucxB1 VAL 245 HA 0.00 -0.05 0.46 -0.75 4.13 3.79 1ucxB1 VAL 245 HB -0.06 -0.00 0.02 -0.04 2.12 2.04 1ucxB1 VAL 245 HG13 0.08 0.03 -0.16 -0.04 0.97 0.88 1ucxB1 VAL 245 HG23 -0.13 -0.02 -0.00 -0.04 0.95 0.76 1ucxB1 ILE 246 H 0.03 0.03 0.13 -0.55 8.25 7.89 1ucxB1 ILE 246 HA 0.03 0.11 0.18 -0.75 4.18 3.74 1ucxB1 ILE 246 HB 0.03 -0.00 0.13 -0.04 1.89 2.01 1ucxB1 ILE 246 HG12 0.01 0.01 -0.01 -0.04 1.49 1.46 1ucxB1 ILE 246 HG13 0.01 -0.18 0.02 -0.04 1.21 1.03 1ucxB1 ILE 246 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.77 1ucxB1 ILE 246 HD13 0.01 0.03 0.00 -0.04 0.88 0.88 1ucxB1 LYS 247 H 0.02 0.16 -0.09 -0.55 8.42 7.95 1ucxB1 LYS 247 HA 0.02 0.09 0.50 -0.75 4.32 4.17 1ucxB1 LYS 247 HB2 0.04 0.13 -0.27 -0.04 1.87 1.73 1ucxB1 LYS 247 HB3 0.02 -0.03 0.08 -0.04 1.79 1.81 1ucxB1 LYS 247 HG2 -0.00 0.00 -0.03 -0.04 1.46 1.39 1ucxB1 LYS 247 HG3 0.01 -0.04 -0.05 -0.04 1.46 1.34 1ucxB1 LYS 247 HD2 -0.01 -0.06 -0.05 -0.04 1.69 1.53 1ucxB1 LYS 247 HD3 -0.00 0.04 -0.03 -0.04 1.68 1.64 1ucxB1 LYS 247 HE2 -0.02 0.02 -0.12 -0.04 2.99 2.83 1ucxB1 LYS 247 HE3 -0.01 -0.04 -0.40 -0.04 2.99 2.49 1ucxB1 PRO 248 HA -0.01 0.13 0.40 -0.51 4.44 4.46 1ucxB1 PRO 248 HB2 -0.03 0.05 0.05 -0.04 2.28 2.31 1ucxB1 PRO 248 HB3 -0.02 0.05 0.06 -0.04 2.02 2.06 1ucxB1 PRO 248 HG2 -0.05 0.12 -0.03 -0.04 2.03 2.03 1ucxB1 PRO 248 HG3 -0.01 0.00 -0.06 -0.04 2.03 1.92 1ucxB1 PRO 248 HD2 -0.02 0.13 -0.04 -0.04 3.68 3.71 1ucxB1 PRO 248 HD3 0.00 0.10 -0.28 -0.04 3.65 3.44 1ucxB1 ILE 297 HA -0.35 -0.01 0.21 -0.75 4.18 3.28 1ucxB1 ILE 297 HB -0.16 0.01 0.06 -0.04 1.89 1.76 1ucxB1 ILE 297 HG12 -0.70 0.00 -0.01 -0.04 1.49 0.74 1ucxB1 ILE 297 HG13 -1.05 0.02 -0.11 -0.04 1.21 0.03 1ucxB1 ILE 297 HG23 -0.28 0.00 -0.06 -0.04 0.93 0.55 1ucxB1 ILE 297 HD13 -1.34 0.01 0.05 -0.04 0.88 -0.45 1ucxB1 CYS 298 H -0.15 0.18 0.13 -0.55 8.50 8.11 1ucxB1 CYS 298 HA -0.15 0.17 0.81 -0.75 4.58 4.65 1ucxB1 CYS 298 HB2 -0.04 -0.01 0.09 -0.04 2.97 2.96 1ucxB1 CYS 298 HB3 -0.02 0.05 0.17 -0.04 2.97 3.13 1ucxB1 THR 299 H -0.07 0.04 0.00 -0.55 8.28 7.71 1ucxB1 THR 299 HA 0.03 0.28 1.00 -0.75 4.39 4.95 1ucxB1 THR 299 HB 0.01 -0.00 0.06 -0.04 4.32 4.35 1ucxB1 THR 299 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.08 1ucxB1 MET 300 H -0.09 -0.01 -0.08 -0.55 8.47 7.75 1ucxB1 MET 300 HA -0.02 0.01 0.48 -0.75 4.52 4.23 1ucxB1 MET 300 HB2 -0.08 0.01 0.09 -0.04 2.15 2.13 1ucxB1 MET 300 HB3 -0.20 0.06 0.03 -0.04 2.03 1.88 1ucxB1 MET 300 HG2 -0.10 0.09 -0.23 -0.04 2.63 2.35 1ucxB1 MET 300 HG3 -0.04 -0.04 -0.01 -0.04 2.56 2.43 1ucxB1 MET 300 HE3 0.12 0.00 -0.03 -0.04 2.10 2.15 1ucxB1 ARG 301 H 0.01 0.06 0.16 -0.55 8.46 8.14 1ucxB1 ARG 301 HA -0.06 0.13 0.47 -0.75 4.34 4.12 1ucxB1 ARG 301 HB2 0.03 0.01 0.21 -0.04 1.90 2.10 1ucxB1 ARG 301 HB3 0.09 -0.05 0.22 -0.04 1.80 2.02 1ucxB1 ARG 301 HG2 -0.03 0.01 0.04 -0.04 1.67 1.66 1ucxB1 ARG 301 HG3 -0.01 -0.00 0.11 -0.04 1.67 1.73 1ucxB1 ARG 301 HD2 -0.02 -0.02 0.10 -0.04 3.22 3.24 1ucxB1 ARG 301 HD3 0.02 -0.04 0.10 -0.04 3.22 3.26 1ucxB1 LEU 302 H -0.28 0.20 0.13 -0.55 8.37 7.88 1ucxB1 LEU 302 HA 0.23 0.24 1.18 -0.75 4.35 5.25 1ucxB1 LEU 302 HB2 -0.04 -0.04 0.34 -0.04 1.64 1.86 1ucxB1 LEU 302 HB3 -0.12 0.03 0.04 -0.04 1.64 1.54 1ucxB1 LEU 302 HG -0.08 0.05 0.06 -0.04 1.64 1.63 1ucxB1 LEU 302 HD13 -0.25 0.01 -0.01 -0.04 0.93 0.63 1ucxB1 LEU 302 HD23 -0.29 -0.03 -0.03 -0.04 0.89 0.50 1ucxB1 ARG 303 H -0.00 0.24 -0.28 -0.55 8.46 7.87 1ucxB1 ARG 303 HA -0.07 0.36 0.93 -0.75 4.34 4.81 1ucxB1 ARG 303 HB2 0.11 0.03 -0.31 -0.04 1.90 1.70 1ucxB1 ARG 303 HB3 -0.01 -0.04 0.00 -0.04 1.80 1.71 1ucxB1 ARG 303 HG2 -0.06 -0.04 -0.20 -0.04 1.67 1.34 1ucxB1 ARG 303 HG3 0.05 -0.03 -0.07 -0.04 1.67 1.58 1ucxB1 ARG 303 HD2 0.23 0.17 -0.01 -0.04 3.22 3.57 1ucxB1 ARG 303 HD3 0.05 -0.07 -0.05 -0.04 3.22 3.12 1ucxB1 HIS 304 H -0.26 0.53 0.34 -0.55 8.41 8.47 1ucxB1 HIS 304 HA -0.34 0.10 0.69 -0.75 4.63 4.33 1ucxB1 HIS 304 HB2 -1.73 0.04 -0.28 -0.04 3.26 1.26 1ucxB1 HIS 304 HB3 -0.89 -0.04 -0.01 -0.04 3.20 2.21 1ucxB1 HIS 304 HD2 -0.12 -0.06 -0.38 -0.04 6.97 6.37 1ucxB1 HIS 304 HE1 -0.04 0.07 0.03 -0.04 7.75 7.77 1ucxB1 ASN 305 H -0.44 0.21 0.13 -0.55 8.53 7.88 1ucxB1 ASN 305 HA -0.09 0.18 0.90 -0.75 4.76 5.00 1ucxB1 ASN 305 HB2 -0.14 -0.01 -0.01 -0.04 2.88 2.68 1ucxB1 ASN 305 HB3 -0.17 0.00 0.13 -0.04 2.79 2.72 1ucxB1 ASN 305 HD21 -0.09 0.33 -0.10 -0.04 7.03 7.12 1ucxB1 ASN 305 HD22 -0.08 -0.06 -0.20 -0.04 7.74 7.36 1ucxB1 ILE 306 H 0.04 0.41 0.26 -0.55 8.25 8.41 1ucxB1 ILE 306 HA 0.03 0.23 0.93 -0.75 4.18 4.62 1ucxB1 ILE 306 HB 0.11 -0.06 0.06 -0.04 1.89 1.96 1ucxB1 ILE 306 HG12 0.20 0.05 -0.11 -0.04 1.49 1.59 1ucxB1 ILE 306 HG13 0.21 0.03 -0.19 -0.04 1.21 1.22 1ucxB1 ILE 306 HG23 0.17 -0.00 -0.29 -0.04 0.93 0.77 1ucxB1 ILE 306 HD13 0.03 -0.03 -0.19 -0.04 0.88 0.65 1ucxB1 GLY 307 H -0.12 0.16 -0.02 -0.55 8.43 7.90 1ucxB1 GLY 307 HA2 -0.87 0.11 0.50 -0.51 4.01 3.23 1ucxB1 GLY 307 HA3 -0.33 -0.03 0.40 -0.51 4.01 3.54 1ucxB1 GLN 308 H -0.34 0.11 0.09 -0.55 8.47 7.79 1ucxB1 GLN 308 HA 0.06 0.17 0.37 -0.75 4.36 4.20 1ucxB1 GLN 308 HB2 -0.04 -0.06 0.10 -0.04 2.15 2.11 1ucxB1 GLN 308 HB3 0.01 0.05 -0.07 -0.04 2.02 1.97 1ucxB1 GLN 308 HG2 0.13 0.04 -0.01 -0.04 2.40 2.52 1ucxB1 GLN 308 HG3 0.35 0.01 -0.04 -0.04 2.39 2.67 1ucxB1 GLN 308 HE21 0.12 0.00 -0.06 -0.04 6.97 6.99 1ucxB1 GLN 308 HE22 0.12 0.02 -0.06 -0.04 7.69 7.73 1ucxB1 THR 309 H -0.10 -0.04 -0.30 -0.55 8.28 7.30 1ucxB1 THR 309 HA -0.05 0.06 0.37 -0.75 4.39 4.02 1ucxB1 THR 309 HB -0.08 -0.08 -0.02 -0.04 4.32 4.10 1ucxB1 THR 309 HG23 -0.07 0.00 -0.24 -0.04 1.22 0.87 1ucxB1 SER 310 H -0.07 0.07 -0.49 -0.55 8.46 7.42 1ucxB1 SER 310 HA -0.07 -0.02 0.36 -0.75 4.49 4.00 1ucxB1 SER 310 HB2 -0.07 -0.07 -0.10 -0.04 3.95 3.67 1ucxB1 SER 310 HB3 -0.02 0.14 -0.21 -0.04 3.93 3.81 1ucxB1 SER 311 H -0.04 0.06 0.12 -0.55 8.46 8.05 1ucxB1 SER 311 HA -0.04 0.18 0.82 -0.75 4.49 4.70 1ucxB1 SER 311 HB2 -0.02 0.07 0.07 -0.04 3.95 4.04 1ucxB1 SER 311 HB3 -0.03 -0.03 0.12 -0.04 3.93 3.95 1ucxB1 PRO 312 HA 0.04 -0.02 0.46 -0.51 4.44 4.41 1ucxB1 PRO 312 HB2 0.09 0.18 -0.03 -0.04 2.28 2.48 1ucxB1 PRO 312 HB3 0.08 -0.01 -0.08 -0.04 2.02 1.97 1ucxB1 PRO 312 HG2 0.05 -0.02 -0.15 -0.04 2.03 1.87 1ucxB1 PRO 312 HG3 0.01 0.00 0.01 -0.04 2.03 2.01 1ucxB1 PRO 312 HD2 -0.06 0.02 0.21 -0.04 3.68 3.81 1ucxB1 PRO 312 HD3 -0.03 0.40 0.12 -0.04 3.65 4.10 1ucxB1 ASP 313 H 0.02 0.39 0.44 -0.55 8.40 8.71 1ucxB1 ASP 313 HA 0.02 0.10 0.72 -0.75 4.63 4.71 1ucxB1 ASP 313 HB2 -0.04 0.17 0.28 -0.04 2.71 3.09 1ucxB1 ASP 313 HB3 -0.03 -0.05 0.09 -0.04 2.70 2.67 1ucxB1 ILE 314 H 0.02 0.40 0.33 -0.55 8.25 8.46 1ucxB1 ILE 314 HA 0.07 0.18 0.84 -0.75 4.18 4.52 1ucxB1 ILE 314 HB 0.04 -0.13 0.17 -0.04 1.89 1.94 1ucxB1 ILE 314 HG12 0.07 0.09 -0.04 -0.04 1.49 1.58 1ucxB1 ILE 314 HG13 0.02 0.10 -0.18 -0.04 1.21 1.12 1ucxB1 ILE 314 HG23 0.10 -0.01 -0.06 -0.04 0.93 0.92 1ucxB1 ILE 314 HD13 -0.16 -0.01 -0.07 -0.04 0.88 0.60 1ucxB1 TYR 315 H 0.12 0.28 0.06 -0.55 8.29 8.21 1ucxB1 TYR 315 HA 0.02 0.22 0.70 -0.75 4.56 4.74 1ucxB1 TYR 315 HB2 0.02 0.07 0.00 -0.04 3.06 3.11 1ucxB1 TYR 315 HB3 0.02 -0.02 0.11 -0.04 2.98 3.05 1ucxB1 TYR 315 HD2 0.02 0.01 -0.00 -0.04 7.15 7.13 1ucxB1 TYR 315 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.72 1ucxB1 ASN 316 H -0.24 0.66 0.18 -0.55 8.53 8.57 1ucxB1 ASN 316 HA -0.30 0.26 0.92 -0.75 4.76 4.89 1ucxB1 ASN 316 HB2 -0.16 0.11 0.05 -0.04 2.88 2.83 1ucxB1 ASN 316 HB3 -0.22 -0.25 0.19 -0.04 2.79 2.47 1ucxB1 ASN 316 HD21 -1.57 0.03 0.03 -0.04 7.03 5.48 1ucxB1 ASN 316 HD22 -0.45 0.08 0.05 -0.04 7.74 7.38 1ucxB1 PRO 317 HA -0.36 0.13 0.32 -0.51 4.44 4.02 1ucxB1 PRO 317 HB2 -0.05 0.04 0.02 -0.04 2.28 2.25 1ucxB1 PRO 317 HB3 -0.05 0.05 0.08 -0.04 2.02 2.06 1ucxB1 PRO 317 HG2 -0.09 0.02 0.07 -0.04 2.03 1.98 1ucxB1 PRO 317 HG3 -0.04 0.07 0.07 -0.04 2.03 2.09 1ucxB1 PRO 317 HD2 -0.21 0.09 0.27 -0.04 3.68 3.79 1ucxB1 PRO 317 HD3 -0.41 0.26 0.08 -0.04 3.65 3.54 1ucxB1 GLN 318 H -0.22 -0.01 -0.31 -0.55 8.47 7.38 1ucxB1 GLN 318 HA -0.09 0.20 0.81 -0.75 4.36 4.53 1ucxB1 GLN 318 HB2 -0.21 -0.03 0.03 -0.04 2.15 1.89 1ucxB1 GLN 318 HB3 -0.11 0.03 0.07 -0.04 2.02 1.97 1ucxB1 GLN 318 HG2 -0.05 0.03 0.00 -0.04 2.40 2.34 1ucxB1 GLN 318 HG3 -0.08 -0.06 -0.07 -0.04 2.39 2.14 1ucxB1 GLN 318 HE21 0.00 0.02 0.00 -0.04 6.97 6.96 1ucxB1 GLN 318 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 1ucxB1 ALA 319 H -0.23 -0.03 -0.18 -0.55 8.40 7.41 1ucxB1 ALA 319 HA -0.11 0.23 0.92 -0.75 4.34 4.62 1ucxB1 ALA 319 HB3 -0.18 -0.02 -0.25 -0.04 1.41 0.91 1ucxB1 GLY 320 H -0.15 0.23 0.24 -0.55 8.43 8.21 1ucxB1 GLY 320 HA2 0.01 0.01 0.21 -0.51 4.01 3.72 1ucxB1 GLY 320 HA3 0.02 0.24 0.84 -0.51 4.01 4.60 1ucxB1 SER 321 H 0.04 0.70 0.36 -0.55 8.46 9.01 1ucxB1 SER 321 HA 0.11 0.05 0.40 -0.75 4.49 4.29 1ucxB1 SER 321 HB2 0.16 0.10 0.14 -0.04 3.95 4.31 1ucxB1 SER 321 HB3 0.38 0.05 0.03 -0.04 3.93 4.35 1ucxB1 VAL 322 H 0.05 0.41 0.31 -0.55 8.24 8.47 1ucxB1 VAL 322 HA -0.11 0.30 1.00 -0.75 4.13 4.56 1ucxB1 VAL 322 HB -0.08 -0.12 0.16 -0.04 2.12 2.04 1ucxB1 VAL 322 HG13 -0.28 0.02 -0.15 -0.04 0.97 0.53 1ucxB1 VAL 322 HG23 0.15 -0.01 -0.21 -0.04 0.95 0.83 1ucxB1 THR 323 H -0.01 0.58 0.30 -0.55 8.28 8.60 1ucxB1 THR 323 HA 0.02 -0.02 1.11 -0.75 4.39 4.74 1ucxB1 THR 323 HB 0.14 0.05 0.11 -0.04 4.32 4.58 1ucxB1 THR 323 HG23 0.06 0.03 -0.00 -0.04 1.22 1.26 1ucxB1 THR 324 H 0.01 0.29 0.22 -0.55 8.28 8.25 1ucxB1 THR 324 HA -0.00 0.15 1.06 -0.75 4.39 4.84 1ucxB1 THR 324 HB -0.05 0.13 0.06 -0.04 4.32 4.43 1ucxB1 THR 324 HG23 -0.12 -0.01 -0.24 -0.04 1.22 0.81 1ucxB1 ALA 325 H 0.03 0.39 0.18 -0.55 8.40 8.45 1ucxB1 ALA 325 HA -0.01 0.17 1.11 -0.75 4.34 4.85 1ucxB1 ALA 325 HB3 0.01 0.00 0.03 -0.04 1.41 1.41 1ucxB1 THR 326 H -0.01 0.09 0.12 -0.55 8.28 7.93 1ucxB1 THR 326 HA -0.01 0.38 1.00 -0.75 4.39 5.00 1ucxB1 THR 326 HB -0.01 0.13 0.34 -0.04 4.32 4.73 1ucxB1 THR 326 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.16 1ucxB1 SER 327 H -0.02 0.48 0.13 -0.55 8.46 8.51 1ucxB1 SER 327 HA -0.04 0.17 0.27 -0.75 4.49 4.15 1ucxB1 SER 327 HB2 -0.01 -0.04 0.04 -0.04 3.95 3.90 1ucxB1 SER 327 HB3 -0.03 0.05 -0.12 -0.04 3.93 3.79 1ucxB1 LEU 328 H 0.00 0.03 -0.31 -0.55 8.37 7.54 1ucxB1 LEU 328 HA 0.02 0.15 0.64 -0.75 4.35 4.40 1ucxB1 LEU 328 HB2 0.01 -0.07 0.10 -0.04 1.64 1.64 1ucxB1 LEU 328 HB3 0.01 0.06 0.01 -0.04 1.64 1.68 1ucxB1 LEU 328 HG 0.00 0.03 0.02 -0.04 1.64 1.65 1ucxB1 LEU 328 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 1ucxB1 LEU 328 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 1ucxB1 ASP 329 H 0.01 0.03 -0.14 -0.55 8.40 7.75 1ucxB1 ASP 329 HA 0.06 0.24 0.78 -0.75 4.63 4.96 1ucxB1 ASP 329 HB2 0.12 0.03 0.11 -0.04 2.71 2.94 1ucxB1 ASP 329 HB3 0.06 0.02 0.06 -0.04 2.70 2.80 1ucxB1 PHE 330 H 0.05 0.22 -0.25 -0.55 8.34 7.81 1ucxB1 PHE 330 HA -0.08 0.18 0.69 -0.75 4.62 4.65 1ucxB1 PHE 330 HB2 -0.77 0.00 -0.16 -0.04 3.15 2.18 1ucxB1 PHE 330 HB3 -0.24 0.13 0.04 -0.04 3.06 2.95 1ucxB1 PHE 330 HD2 -0.11 0.02 -0.10 -0.04 7.28 7.05 1ucxB1 PHE 330 HE2 -0.05 0.09 -0.19 -0.04 7.38 7.20 1ucxB1 PHE 330 HZ -0.07 0.04 -0.42 -0.04 7.32 6.83 1ucxB1 PRO 331 HA 0.02 0.13 0.27 -0.51 4.44 4.35 1ucxB1 PRO 331 HB2 0.08 -0.01 0.05 -0.04 2.28 2.36 1ucxB1 PRO 331 HB3 0.06 0.15 0.12 -0.04 2.02 2.30 1ucxB1 PRO 331 HG2 0.08 -0.02 0.06 -0.04 2.03 2.10 1ucxB1 PRO 331 HG3 0.07 0.06 0.05 -0.04 2.03 2.17 1ucxB1 PRO 331 HD2 0.19 0.15 0.03 -0.04 3.68 4.01 1ucxB1 PRO 331 HD3 0.10 0.23 -0.19 -0.04 3.65 3.75 1ucxB1 ALA 332 H -0.07 0.23 -0.29 -0.55 8.40 7.72 1ucxB1 ALA 332 HA -0.14 0.06 0.44 -0.75 4.34 3.94 1ucxB1 ALA 332 HB3 -0.30 0.04 0.01 -0.04 1.41 1.12 1ucxB1 LEU 333 H -0.40 0.61 -0.21 -0.55 8.37 7.82 1ucxB1 LEU 333 HA -0.24 0.00 0.49 -0.75 4.35 3.85 1ucxB1 LEU 333 HB2 -0.54 0.36 0.10 -0.04 1.64 1.51 1ucxB1 LEU 333 HB3 -0.17 -0.02 -0.07 -0.04 1.64 1.34 1ucxB1 LEU 333 HG -0.15 0.18 -0.14 -0.04 1.64 1.48 1ucxB1 LEU 333 HD13 -0.62 -0.03 -0.18 -0.04 0.93 0.07 1ucxB1 LEU 333 HD23 -0.05 -0.03 -0.07 -0.04 0.89 0.71 1ucxB1 SER 334 H 0.02 0.55 -0.22 -0.55 8.46 8.27 1ucxB1 SER 334 HA -0.01 0.01 0.54 -0.75 4.49 4.27 1ucxB1 SER 334 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.96 1ucxB1 SER 334 HB3 0.02 -0.02 0.12 -0.04 3.93 4.01 1ucxB1 TRP 335 H 0.35 0.25 -0.42 -0.55 7.97 7.61 1ucxB1 TRP 335 HA -0.04 0.08 0.58 -0.75 4.62 4.49 1ucxB1 TRP 335 HB2 -0.09 0.38 0.21 -0.04 3.23 3.69 1ucxB1 TRP 335 HB3 -0.04 -0.07 0.02 -0.04 3.23 3.10 1ucxB1 TRP 335 HD1 -0.07 0.03 0.03 -0.04 7.22 7.17 1ucxB1 TRP 335 HE1 -0.04 -0.02 -0.02 -0.04 10.20 10.09 1ucxB1 TRP 335 HE3 0.03 -0.04 0.03 -0.04 7.59 7.57 1ucxB1 TRP 335 HZ2 -0.03 -0.00 0.02 -0.04 7.44 7.38 1ucxB1 TRP 335 HZ3 0.12 -0.00 0.02 -0.04 7.13 7.22 1ucxB1 TRP 335 HH2 0.02 -0.02 0.01 -0.04 7.19 7.17 1ucxB1 LEU 336 H 0.08 0.18 -0.13 -0.55 8.37 7.96 1ucxB1 LEU 336 HA 0.05 0.03 0.32 -0.75 4.35 4.00 1ucxB1 LEU 336 HB2 -0.06 0.04 0.06 -0.04 1.64 1.64 1ucxB1 LEU 336 HB3 -0.04 0.00 -0.09 -0.04 1.64 1.47 1ucxB1 LEU 336 HG -0.08 0.10 -0.04 -0.04 1.64 1.58 1ucxB1 LEU 336 HD13 -0.13 -0.04 -0.10 -0.04 0.93 0.62 1ucxB1 LEU 336 HD23 -0.02 -0.05 -0.27 -0.04 0.89 0.50 1ucxB1 ARG 337 H 0.00 0.23 -0.45 -0.55 8.46 7.69 1ucxB1 ARG 337 HA -0.02 -0.08 0.28 -0.75 4.34 3.76 1ucxB1 ARG 337 HB2 -0.02 0.07 -0.37 -0.04 1.90 1.54 1ucxB1 ARG 337 HB3 -0.02 0.04 0.17 -0.04 1.80 1.95 1ucxB1 ARG 337 HG2 -0.03 -0.01 0.04 -0.04 1.67 1.63 1ucxB1 ARG 337 HG3 -0.03 -0.11 0.10 -0.04 1.67 1.60 1ucxB1 ARG 337 HD2 -0.04 -0.11 0.08 -0.04 3.22 3.11 1ucxB1 ARG 337 HD3 -0.05 0.24 0.00 -0.04 3.22 3.37 1ucxB1 LEU 338 H -0.03 0.16 -0.38 -0.55 8.37 7.57 1ucxB1 LEU 338 HA -0.01 0.04 0.60 -0.75 4.35 4.22 1ucxB1 LEU 338 HB2 -0.03 -0.08 -0.16 -0.04 1.64 1.32 1ucxB1 LEU 338 HB3 0.01 0.07 0.03 -0.04 1.64 1.70 1ucxB1 LEU 338 HG -0.02 0.28 -0.28 -0.04 1.64 1.57 1ucxB1 LEU 338 HD13 -0.05 -0.01 -0.20 -0.04 0.93 0.63 1ucxB1 LEU 338 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.83 1ucxB1 SER 339 H 0.03 0.50 0.17 -0.55 8.46 8.62 1ucxB1 SER 339 HA 0.01 0.09 0.38 -0.75 4.49 4.21 1ucxB1 SER 339 HB2 0.00 0.10 0.23 -0.04 3.95 4.24 1ucxB1 SER 339 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 1ucxB1 ALA 340 H 0.04 0.34 0.28 -0.55 8.40 8.52 1ucxB1 ALA 340 HA -0.02 0.32 0.87 -0.75 4.34 4.76 1ucxB1 ALA 340 HB3 0.02 -0.02 -0.06 -0.04 1.41 1.32 1ucxB1 GLU 341 H -0.15 0.19 0.20 -0.55 8.60 8.29 1ucxB1 GLU 341 HA -0.03 0.12 1.00 -0.75 4.29 4.62 1ucxB1 GLU 341 HB2 -0.06 0.03 -0.12 -0.04 2.09 1.90 1ucxB1 GLU 341 HB3 -0.03 -0.05 0.05 -0.04 1.99 1.91 1ucxB1 GLU 341 HG2 -0.06 0.01 -0.45 -0.04 2.34 1.81 1ucxB1 GLU 341 HG3 -0.11 0.07 -0.10 -0.04 2.34 2.15 1ucxB1 PHE 342 H 0.05 0.39 0.32 -0.55 8.34 8.55 1ucxB1 PHE 342 HA -0.37 0.33 1.15 -0.75 4.62 4.97 1ucxB1 PHE 342 HB2 -0.15 -0.11 0.06 -0.04 3.15 2.91 1ucxB1 PHE 342 HB3 -0.10 0.16 0.25 -0.04 3.06 3.33 1ucxB1 PHE 342 HD2 -0.15 0.05 -0.09 -0.04 7.28 7.05 1ucxB1 PHE 342 HE2 -0.07 -0.03 -0.12 -0.04 7.38 7.11 1ucxB1 PHE 342 HZ -0.05 -0.02 -0.10 -0.04 7.32 7.11 1ucxB1 GLY 343 H -1.56 0.34 0.39 -0.55 8.43 7.06 1ucxB1 GLY 343 HA2 -0.69 0.23 1.06 -0.51 4.01 4.10 1ucxB1 GLY 343 HA3 -1.41 -0.00 0.28 -0.51 4.01 2.36 1ucxB1 SER 344 H -0.35 0.68 0.35 -0.55 8.46 8.59 1ucxB1 SER 344 HA -0.19 0.31 0.97 -0.75 4.49 4.82 1ucxB1 SER 344 HB2 -0.04 -0.04 -0.03 -0.04 3.95 3.81 1ucxB1 SER 344 HB3 -0.01 -0.01 0.16 -0.04 3.93 4.03 1ucxB1 LEU 345 H 0.09 0.36 0.24 -0.55 8.37 8.52 1ucxB1 LEU 345 HA 0.06 0.26 1.18 -0.75 4.35 5.09 1ucxB1 LEU 345 HB2 0.18 -0.13 0.06 -0.04 1.64 1.72 1ucxB1 LEU 345 HB3 0.07 0.10 -0.07 -0.04 1.64 1.71 1ucxB1 LEU 345 HG 0.39 -0.00 -0.34 -0.04 1.64 1.64 1ucxB1 LEU 345 HD13 0.19 -0.02 -0.20 -0.04 0.93 0.86 1ucxB1 LEU 345 HD23 0.22 0.05 -0.26 -0.04 0.89 0.86 1ucxB1 ARG 346 H 0.01 0.71 0.29 -0.55 8.46 8.91 1ucxB1 ARG 346 HA 0.03 -0.14 0.43 -0.75 4.34 3.90 1ucxB1 ARG 346 HB2 -0.02 0.11 0.09 -0.04 1.90 2.03 1ucxB1 ARG 346 HB3 -0.00 -0.07 0.13 -0.04 1.80 1.82 1ucxB1 ARG 346 HG2 -0.01 0.07 -0.23 -0.04 1.67 1.46 1ucxB1 ARG 346 HG3 -0.03 0.16 -0.17 -0.04 1.67 1.59 1ucxB1 ARG 346 HD2 0.02 -0.12 -0.02 -0.04 3.22 3.06 1ucxB1 ARG 346 HD3 0.03 -0.02 -0.13 -0.04 3.22 3.06 1ucxB1 LYS 347 H 0.01 -0.02 0.16 -0.55 8.42 8.01 1ucxB1 LYS 347 HA -0.01 0.07 0.19 -0.75 4.32 3.83 1ucxB1 LYS 347 HB2 0.01 -0.10 -0.16 -0.04 1.87 1.58 1ucxB1 LYS 347 HB3 -0.01 0.00 -0.06 -0.04 1.79 1.69 1ucxB1 LYS 347 HG2 -0.02 0.05 -0.11 -0.04 1.46 1.34 1ucxB1 LYS 347 HG3 -0.00 -0.01 -0.57 -0.04 1.46 0.83 1ucxB1 LYS 347 HD2 0.00 -0.07 -0.07 -0.04 1.69 1.52 1ucxB1 LYS 347 HD3 -0.01 -0.02 -0.09 -0.04 1.68 1.52 1ucxB1 LYS 347 HE2 -0.02 0.04 0.00 -0.04 2.99 2.98 1ucxB1 LYS 347 HE3 -0.00 0.07 0.04 -0.04 2.99 3.06 1ucxB1 ASN 348 H -0.04 0.54 0.25 -0.55 8.53 8.73 1ucxB1 ASN 348 HA -0.07 0.12 0.40 -0.75 4.76 4.46 1ucxB1 ASN 348 HB2 -0.03 0.11 -0.04 -0.04 2.88 2.87 1ucxB1 ASN 348 HB3 -0.04 -0.11 0.23 -0.04 2.79 2.83 1ucxB1 ASN 348 HD21 -0.03 -0.00 -0.03 -0.04 7.03 6.94 1ucxB1 ASN 348 HD22 -0.03 -0.04 -0.05 -0.04 7.74 7.58 1ucxB1 ALA 349 H -0.05 0.34 -0.44 -0.55 8.40 7.71 1ucxB1 ALA 349 HA -0.07 0.15 0.26 -0.75 4.34 3.92 1ucxB1 ALA 349 HB3 -0.05 0.00 0.05 -0.04 1.41 1.37 1ucxB1 MET 350 H -0.08 0.53 0.24 -0.55 8.47 8.60 1ucxB1 MET 350 HA -0.17 0.18 0.95 -0.75 4.52 4.72 1ucxB1 MET 350 HB2 -0.12 0.04 -0.29 -0.04 2.15 1.75 1ucxB1 MET 350 HB3 -0.09 0.00 -0.04 -0.04 2.03 1.87 1ucxB1 MET 350 HG2 -0.11 -0.09 -0.56 -0.04 2.63 1.83 1ucxB1 MET 350 HG3 -0.18 0.12 -0.23 -0.04 2.56 2.23 1ucxB1 MET 350 HE3 -0.11 -0.02 -0.17 -0.04 2.10 1.77 1ucxB1 PHE 351 H -0.32 0.33 0.24 -0.55 8.34 8.03 1ucxB1 PHE 351 HA -0.45 0.32 1.18 -0.75 4.62 4.92 1ucxB1 PHE 351 HB2 -1.46 0.06 0.07 -0.04 3.15 1.77 1ucxB1 PHE 351 HB3 -0.31 -0.09 0.05 -0.04 3.06 2.67 1ucxB1 PHE 351 HD2 0.02 0.16 -0.19 -0.04 7.28 7.24 1ucxB1 PHE 351 HE2 -0.12 -0.00 -0.28 -0.04 7.38 6.94 1ucxB1 PHE 351 HZ -0.10 -0.03 -0.23 -0.04 7.32 6.92 1ucxB1 VAL 352 H -0.26 0.38 0.13 -0.55 8.24 7.94 1ucxB1 VAL 352 HA -0.03 0.03 0.29 -0.75 4.13 3.67 1ucxB1 VAL 352 HB 0.01 -0.00 0.14 -0.04 2.12 2.23 1ucxB1 VAL 352 HG13 -0.03 0.04 -0.06 -0.04 0.97 0.88 1ucxB1 VAL 352 HG23 -0.10 0.04 0.06 -0.04 0.95 0.91 1ucxB1 PRO 353 HA 0.16 0.35 0.50 -0.51 4.44 4.94 1ucxB1 PRO 353 HB2 0.09 0.01 -0.04 -0.04 2.28 2.29 1ucxB1 PRO 353 HB3 0.05 0.03 0.00 -0.04 2.02 2.07 1ucxB1 PRO 353 HG2 0.05 -0.09 0.05 -0.04 2.03 2.00 1ucxB1 PRO 353 HG3 0.02 0.07 0.01 -0.04 2.03 2.09 1ucxB1 PRO 353 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 1ucxB1 PRO 353 HD3 0.01 0.13 0.09 -0.04 3.65 3.84 1ucxB1 HIS 354 H 0.13 0.38 0.38 -0.55 8.41 8.76 1ucxB1 HIS 354 HA 0.14 0.05 0.67 -0.75 4.63 4.74 1ucxB1 HIS 354 HB2 0.07 -0.08 -0.12 -0.04 3.26 3.10 1ucxB1 HIS 354 HB3 0.12 -0.00 -0.23 -0.04 3.20 3.05 1ucxB1 HIS 354 HD2 0.18 0.47 0.05 -0.04 6.97 7.63 1ucxB1 HIS 354 HE1 -0.03 -0.03 -0.21 -0.04 7.75 7.43 1ucxB1 TYR 355 H -0.02 0.52 0.24 -0.55 8.29 8.48 1ucxB1 TYR 355 HA -0.11 0.28 0.96 -0.75 4.56 4.93 1ucxB1 TYR 355 HB2 0.03 0.17 -0.08 -0.04 3.06 3.14 1ucxB1 TYR 355 HB3 0.02 -0.04 -0.31 -0.04 2.98 2.61 1ucxB1 TYR 355 HD2 0.04 0.10 -0.29 -0.04 7.15 6.97 1ucxB1 TYR 355 HE2 0.04 -0.03 -0.12 -0.04 6.85 6.70 1ucxB1 ASN 356 H 0.07 0.41 0.20 -0.55 8.53 8.66 1ucxB1 ASN 356 HA -0.03 0.03 0.89 -0.75 4.76 4.90 1ucxB1 ASN 356 HB2 0.03 0.32 0.23 -0.04 2.88 3.41 1ucxB1 ASN 356 HB3 0.02 -0.17 0.00 -0.04 2.79 2.60 1ucxB1 ASN 356 HD21 0.04 -0.07 -0.19 -0.04 7.03 6.77 1ucxB1 ASN 356 HD22 -0.02 0.13 -0.06 -0.04 7.74 7.75 1ucxB1 LEU 357 H -0.05 0.47 0.22 -0.55 8.37 8.46 1ucxB1 LEU 357 HA 0.23 0.09 0.43 -0.75 4.35 4.35 1ucxB1 LEU 357 HB2 -0.00 -0.02 0.14 -0.04 1.64 1.71 1ucxB1 LEU 357 HB3 0.06 0.00 -0.02 -0.04 1.64 1.64 1ucxB1 LEU 357 HG 0.23 0.02 -0.03 -0.04 1.64 1.81 1ucxB1 LEU 357 HD13 -0.27 -0.01 -0.25 -0.04 0.93 0.36 1ucxB1 LEU 357 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1ucxB1 ASN 358 H 0.02 0.05 -0.05 -0.55 8.53 8.00 1ucxB1 ASN 358 HA 0.03 0.22 0.74 -0.75 4.76 4.99 1ucxB1 ASN 358 HB2 0.01 0.04 0.16 -0.04 2.88 3.05 1ucxB1 ASN 358 HB3 0.02 -0.01 -0.10 -0.04 2.79 2.66 1ucxB1 ASN 358 HD21 -0.01 0.33 0.13 -0.04 7.03 7.44 1ucxB1 ASN 358 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 1ucxB1 ALA 359 H 0.02 0.37 -0.17 -0.55 8.40 8.07 1ucxB1 ALA 359 HA -0.01 0.22 0.56 -0.75 4.34 4.36 1ucxB1 ALA 359 HB3 -0.00 -0.04 -0.22 -0.04 1.41 1.11 1ucxB1 ASN 360 H -0.02 0.16 0.16 -0.55 8.53 8.28 1ucxB1 ASN 360 HA -0.06 0.20 0.62 -0.75 4.76 4.77 1ucxB1 ASN 360 HB2 -0.04 0.02 0.10 -0.04 2.88 2.93 1ucxB1 ASN 360 HB3 -0.07 -0.02 -0.02 -0.04 2.79 2.63 1ucxB1 ASN 360 HD21 -0.05 0.03 0.01 -0.04 7.03 6.98 1ucxB1 ASN 360 HD22 -0.04 0.09 0.08 -0.04 7.74 7.83 1ucxB1 SER 361 H -0.08 0.34 0.12 -0.55 8.46 8.29 1ucxB1 SER 361 HA -0.00 0.26 0.93 -0.75 4.49 4.92 1ucxB1 SER 361 HB2 -0.04 -0.05 0.07 -0.04 3.95 3.88 1ucxB1 SER 361 HB3 -0.02 -0.09 -0.15 -0.04 3.93 3.64 1ucxB1 ILE 362 H 0.05 0.52 0.07 -0.55 8.25 8.34 1ucxB1 ILE 362 HA -0.05 0.17 0.90 -0.75 4.18 4.44 1ucxB1 ILE 362 HB 0.28 -0.07 0.16 -0.04 1.89 2.22 1ucxB1 ILE 362 HG12 0.05 -0.05 -0.19 -0.04 1.49 1.26 1ucxB1 ILE 362 HG13 -0.06 0.04 -0.37 -0.04 1.21 0.78 1ucxB1 ILE 362 HG23 0.06 -0.01 -0.22 -0.04 0.93 0.71 1ucxB1 ILE 362 HD13 0.04 0.06 -0.28 -0.04 0.88 0.66 1ucxB1 ILE 363 H -0.03 0.69 0.13 -0.55 8.25 8.48 1ucxB1 ILE 363 HA 0.01 0.22 0.88 -0.75 4.18 4.54 1ucxB1 ILE 363 HB 0.00 -0.04 0.12 -0.04 1.89 1.92 1ucxB1 ILE 363 HG12 -0.06 -0.01 -0.20 -0.04 1.49 1.18 1ucxB1 ILE 363 HG13 -0.03 0.02 -0.19 -0.04 1.21 0.98 1ucxB1 ILE 363 HG23 -0.00 -0.01 -0.28 -0.04 0.93 0.60 1ucxB1 ILE 363 HD13 0.03 -0.00 -0.19 -0.04 0.88 0.67 1ucxB1 TYR 364 H 0.08 0.81 0.37 -0.55 8.29 9.00 1ucxB1 TYR 364 HA -0.01 0.20 0.80 -0.75 4.56 4.80 1ucxB1 TYR 364 HB2 0.04 0.01 -0.02 -0.04 3.06 3.05 1ucxB1 TYR 364 HB3 -0.07 -0.05 0.20 -0.04 2.98 3.02 1ucxB1 TYR 364 HD2 0.00 -0.01 -0.16 -0.04 7.15 6.94 1ucxB1 TYR 364 HE2 0.27 0.01 -0.13 -0.04 6.85 6.95 1ucxB1 ALA 365 H -0.18 0.58 0.14 -0.55 8.40 8.40 1ucxB1 ALA 365 HA -0.21 0.10 0.58 -0.75 4.34 4.05 1ucxB1 ALA 365 HB3 0.05 -0.00 -0.20 -0.04 1.41 1.21 1ucxB1 LEU 366 H -0.26 0.31 0.32 -0.55 8.37 8.20 1ucxB1 LEU 366 HA -0.22 -0.01 0.40 -0.75 4.35 3.77 1ucxB1 LEU 366 HB2 -0.04 -0.03 -0.05 -0.04 1.64 1.48 1ucxB1 LEU 366 HB3 0.07 -0.01 -0.04 -0.04 1.64 1.62 1ucxB1 LEU 366 HG 0.03 -0.01 -0.06 -0.04 1.64 1.55 1ucxB1 LEU 366 HD13 0.22 -0.01 -0.18 -0.04 0.93 0.92 1ucxB1 LEU 366 HD23 0.38 -0.00 -0.05 -0.04 0.89 1.17 1ucxB1 ASN 367 H -0.17 0.25 0.21 -0.55 8.53 8.28 1ucxB1 ASN 367 HA 0.01 0.19 0.99 -0.75 4.76 5.19 1ucxB1 ASN 367 HB2 0.03 -0.02 -0.15 -0.04 2.88 2.70 1ucxB1 ASN 367 HB3 0.01 0.03 0.04 -0.04 2.79 2.84 1ucxB1 ASN 367 HD21 0.05 -0.05 0.01 -0.04 7.03 7.00 1ucxB1 ASN 367 HD22 0.05 0.30 -0.05 -0.04 7.74 8.01 1ucxB1 GLY 368 H 0.06 0.13 0.17 -0.55 8.43 8.25 1ucxB1 GLY 368 HA2 0.11 0.04 0.34 -0.51 4.01 3.98 1ucxB1 GLY 368 HA3 0.20 0.06 0.62 -0.51 4.01 4.38 1ucxB1 ARG 369 H 0.26 0.16 0.14 -0.55 8.46 8.47 1ucxB1 ARG 369 HA 0.23 0.27 0.77 -0.75 4.34 4.86 1ucxB1 ARG 369 HB2 0.09 0.02 -0.06 -0.04 1.90 1.91 1ucxB1 ARG 369 HB3 0.07 -0.10 -0.13 -0.04 1.80 1.60 1ucxB1 ARG 369 HG2 -0.02 -0.04 -0.26 -0.04 1.67 1.31 1ucxB1 ARG 369 HG3 0.01 0.11 -0.17 -0.04 1.67 1.58 1ucxB1 ARG 369 HD2 0.03 0.01 -0.09 -0.04 3.22 3.13 1ucxB1 ARG 369 HD3 0.04 -0.05 -0.09 -0.04 3.22 3.08 1ucxB1 ALA 370 H -0.26 0.45 0.19 -0.55 8.40 8.24 1ucxB1 ALA 370 HA -0.35 0.01 1.11 -0.75 4.34 4.36 1ucxB1 ALA 370 HB3 -1.11 0.01 -0.07 -0.04 1.41 0.19 1ucxB1 LEU 371 H -0.30 0.48 0.19 -0.55 8.37 8.20 1ucxB1 LEU 371 HA -0.15 0.22 0.85 -0.75 4.35 4.52 1ucxB1 LEU 371 HB2 -0.14 -0.01 -0.14 -0.04 1.64 1.31 1ucxB1 LEU 371 HB3 -0.16 -0.03 0.20 -0.04 1.64 1.61 1ucxB1 LEU 371 HG -0.14 0.00 -0.04 -0.04 1.64 1.42 1ucxB1 LEU 371 HD13 -0.09 -0.01 -0.05 -0.04 0.93 0.74 1ucxB1 LEU 371 HD23 -0.14 0.02 -0.14 -0.04 0.89 0.58 1ucxB1 ILE 372 H -0.09 0.34 0.24 -0.55 8.25 8.19 1ucxB1 ILE 372 HA -0.12 0.33 1.07 -0.75 4.18 4.70 1ucxB1 ILE 372 HB 0.31 -0.06 -0.04 -0.04 1.89 2.05 1ucxB1 ILE 372 HG12 -0.22 0.08 -0.20 -0.04 1.49 1.10 1ucxB1 ILE 372 HG13 -0.13 -0.17 -0.29 -0.04 1.21 0.58 1ucxB1 ILE 372 HG23 0.13 0.03 -0.19 -0.04 0.93 0.85 1ucxB1 ILE 372 HD13 0.04 0.00 -0.18 -0.04 0.88 0.71 1ucxB1 GLN 373 H -0.02 0.61 0.33 -0.55 8.47 8.85 1ucxB1 GLN 373 HA -0.01 0.38 0.90 -0.75 4.36 4.87 1ucxB1 GLN 373 HB2 -0.04 -0.01 0.17 -0.04 2.15 2.23 1ucxB1 GLN 373 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.98 1ucxB1 GLN 373 HG2 -0.08 0.05 0.14 -0.04 2.40 2.46 1ucxB1 GLN 373 HG3 -0.10 -0.04 -0.25 -0.04 2.39 1.97 1ucxB1 GLN 373 HE21 -0.06 -0.01 -0.05 -0.04 6.97 6.81 1ucxB1 GLN 373 HE22 -0.09 -0.01 -0.08 -0.04 7.69 7.47 1ucxB1 VAL 374 H 0.18 0.40 0.19 -0.55 8.24 8.46 1ucxB1 VAL 374 HA 0.09 0.48 0.96 -0.75 4.13 4.90 1ucxB1 VAL 374 HB 0.13 0.01 -0.08 -0.04 2.12 2.13 1ucxB1 VAL 374 HG13 0.20 -0.03 -0.10 -0.04 0.97 1.00 1ucxB1 VAL 374 HG23 0.20 0.02 -0.20 -0.04 0.95 0.93 1ucxB1 VAL 375 H 0.04 0.56 0.28 -0.55 8.24 8.57 1ucxB1 VAL 375 HA -0.03 0.14 1.00 -0.75 4.13 4.47 1ucxB1 VAL 375 HB -0.01 -0.03 -0.14 -0.04 2.12 1.90 1ucxB1 VAL 375 HG13 -0.01 0.02 -0.01 -0.04 0.97 0.93 1ucxB1 VAL 375 HG23 -0.06 0.04 -0.40 -0.04 0.95 0.49 1ucxB1 ASN 376 H -0.17 0.44 0.23 -0.55 8.53 8.48 1ucxB1 ASN 376 HA -0.77 0.18 0.63 -0.75 4.76 4.05 1ucxB1 ASN 376 HB2 -0.75 -0.09 0.22 -0.04 2.88 2.22 1ucxB1 ASN 376 HB3 -0.61 0.10 0.08 -0.04 2.79 2.32 1ucxB1 ASN 376 HD21 -0.06 -0.01 0.08 -0.04 7.03 6.99 1ucxB1 ASN 376 HD22 -0.08 0.23 0.08 -0.04 7.74 7.92 1ucxB1 CYS 377 H -0.42 0.18 0.14 -0.55 8.50 7.85 1ucxB1 CYS 377 HA -0.16 0.18 0.31 -0.75 4.58 4.15 1ucxB1 CYS 377 HB2 -0.09 0.05 0.10 -0.04 2.97 2.99 1ucxB1 CYS 377 HB3 -0.13 0.02 0.08 -0.04 2.97 2.90 1ucxB1 ASN 378 H -0.15 -0.05 -0.28 -0.55 8.53 7.50 1ucxB1 ASN 378 HA -0.06 0.24 0.78 -0.75 4.76 4.96 1ucxB1 ASN 378 HB2 -0.07 -0.11 0.08 -0.04 2.88 2.74 1ucxB1 ASN 378 HB3 -0.04 0.05 0.07 -0.04 2.79 2.83 1ucxB1 ASN 378 HD21 -0.04 0.02 -0.08 -0.04 7.03 6.90 1ucxB1 ASN 378 HD22 -0.05 0.10 -0.13 -0.04 7.74 7.63 1ucxB1 GLY 379 H -0.10 0.08 -0.16 -0.55 8.43 7.70 1ucxB1 GLY 379 HA2 -0.05 0.10 0.22 -0.51 4.01 3.76 1ucxB1 GLY 379 HA3 -0.04 0.20 0.70 -0.51 4.01 4.35 1ucxB1 GLU 380 H -0.07 -0.07 0.04 -0.55 8.60 7.94 1ucxB1 GLU 380 HA -0.03 0.12 0.48 -0.75 4.29 4.11 1ucxB1 GLU 380 HB2 -0.05 -0.07 0.14 -0.04 2.09 2.07 1ucxB1 GLU 380 HB3 -0.02 0.13 -0.03 -0.04 1.99 2.04 1ucxB1 GLU 380 HG2 -0.02 0.07 -0.04 -0.04 2.34 2.31 1ucxB1 GLU 380 HG3 -0.04 -0.12 -0.07 -0.04 2.34 2.07 1ucxB1 ARG 381 H -0.01 0.19 0.16 -0.55 8.46 8.24 1ucxB1 ARG 381 HA 0.00 0.09 0.64 -0.75 4.34 4.32 1ucxB1 ARG 381 HB2 -0.02 0.03 0.13 -0.04 1.90 2.01 1ucxB1 ARG 381 HB3 -0.01 -0.02 0.23 -0.04 1.80 1.95 1ucxB1 ARG 381 HG2 -0.01 0.03 -0.10 -0.04 1.67 1.55 1ucxB1 ARG 381 HG3 0.00 0.01 -0.09 -0.04 1.67 1.55 1ucxB1 ARG 381 HD2 -0.04 -0.00 0.00 -0.04 3.22 3.14 1ucxB1 ARG 381 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 1ucxB1 VAL 382 H 0.03 0.25 0.34 -0.55 8.24 8.31 1ucxB1 VAL 382 HA 0.06 0.12 0.34 -0.75 4.13 3.90 1ucxB1 VAL 382 HB 0.13 -0.14 -0.04 -0.04 2.12 2.02 1ucxB1 VAL 382 HG13 0.03 0.11 -0.04 -0.04 0.97 1.03 1ucxB1 VAL 382 HG23 0.14 -0.01 -0.07 -0.04 0.95 0.97 1ucxB1 PHE 383 H 0.14 0.35 -0.35 -0.55 8.34 7.92 1ucxB1 PHE 383 HA 0.01 0.11 0.55 -0.75 4.62 4.53 1ucxB1 PHE 383 HB2 0.03 0.03 -0.16 -0.04 3.15 3.00 1ucxB1 PHE 383 HB3 0.02 -0.11 -0.06 -0.04 3.06 2.86 1ucxB1 PHE 383 HD2 0.01 0.14 -0.29 -0.04 7.28 7.10 1ucxB1 PHE 383 HE2 0.01 -0.09 -0.18 -0.04 7.38 7.08 1ucxB1 PHE 383 HZ 0.02 -0.02 -0.38 -0.04 7.32 6.90 1ucxB1 ASP 384 H -0.44 0.28 0.08 -0.55 8.40 7.77 1ucxB1 ASP 384 HA -0.31 0.25 0.82 -0.75 4.63 4.63 1ucxB1 ASP 384 HB2 -0.10 0.05 -0.16 -0.04 2.71 2.46 1ucxB1 ASP 384 HB3 -0.14 -0.01 0.10 -0.04 2.70 2.61 1ucxB1 GLY 385 H -0.41 0.50 0.25 -0.55 8.43 8.23 1ucxB1 GLY 385 HA2 -0.21 0.03 0.35 -0.51 4.01 3.68 1ucxB1 GLY 385 HA3 -0.34 0.12 0.67 -0.51 4.01 3.96 1ucxB1 GLU 386 H -0.08 0.19 0.15 -0.55 8.60 8.31 1ucxB1 GLU 386 HA -0.04 0.10 1.30 -0.75 4.29 4.89 1ucxB1 GLU 386 HB2 -0.01 0.09 -0.08 -0.04 2.09 2.04 1ucxB1 GLU 386 HB3 -0.06 0.03 -0.05 -0.04 1.99 1.87 1ucxB1 GLU 386 HG2 -0.03 -0.08 0.11 -0.04 2.34 2.30 1ucxB1 GLU 386 HG3 0.02 -0.02 0.07 -0.04 2.34 2.38 1ucxB1 LEU 387 H 0.07 0.17 0.06 -0.55 8.37 8.13 1ucxB1 LEU 387 HA 0.19 0.10 0.69 -0.75 4.35 4.57 1ucxB1 LEU 387 HB2 0.22 -0.02 -0.05 -0.04 1.64 1.75 1ucxB1 LEU 387 HB3 0.16 -0.08 0.07 -0.04 1.64 1.75 1ucxB1 LEU 387 HG 0.20 0.06 -0.24 -0.04 1.64 1.62 1ucxB1 LEU 387 HD13 0.10 0.04 -0.29 -0.04 0.93 0.74 1ucxB1 LEU 387 HD23 0.15 0.01 -0.17 -0.04 0.89 0.84 1ucxB1 GLN 388 H 0.13 0.20 0.07 -0.55 8.47 8.33 1ucxB1 GLN 388 HA 0.16 0.15 0.98 -0.75 4.36 4.90 1ucxB1 GLN 388 HB2 0.09 -0.01 0.11 -0.04 2.15 2.30 1ucxB1 GLN 388 HB3 0.08 -0.04 -0.03 -0.04 2.02 1.99 1ucxB1 GLN 388 HG2 0.09 0.02 -0.01 -0.04 2.40 2.46 1ucxB1 GLN 388 HG3 0.11 0.06 -0.09 -0.04 2.39 2.43 1ucxB1 GLN 388 HE21 0.07 -0.05 -0.04 -0.04 6.97 6.91 1ucxB1 GLN 388 HE22 0.09 0.22 -0.11 -0.04 7.69 7.84 1ucxB1 GLU 389 H 0.09 0.26 0.15 -0.55 8.60 8.56 1ucxB1 GLU 389 HA -0.02 0.22 0.31 -0.75 4.29 4.05 1ucxB1 GLU 389 HB2 0.06 -0.09 0.11 -0.04 2.09 2.13 1ucxB1 GLU 389 HB3 0.04 0.05 0.03 -0.04 1.99 2.07 1ucxB1 GLU 389 HG2 0.01 0.17 -0.10 -0.04 2.34 2.38 1ucxB1 GLU 389 HG3 0.07 0.43 0.12 -0.04 2.34 2.92 1ucxB1 GLY 390 H -0.14 0.54 0.28 -0.55 8.43 8.56 1ucxB1 GLY 390 HA2 0.23 -0.04 0.33 -0.51 4.01 4.02 1ucxB1 GLY 390 HA3 0.22 0.01 0.41 -0.51 4.01 4.13 1ucxB1 ARG 391 H 0.07 0.19 -0.06 -0.55 8.46 8.10 1ucxB1 ARG 391 HA 0.46 0.29 0.83 -0.75 4.34 5.17 1ucxB1 ARG 391 HB2 0.17 0.22 -0.19 -0.04 1.90 2.05 1ucxB1 ARG 391 HB3 0.17 -0.17 -0.08 -0.04 1.80 1.68 1ucxB1 ARG 391 HG2 0.21 -0.20 -0.45 -0.04 1.67 1.19 1ucxB1 ARG 391 HG3 0.29 0.14 -0.35 -0.04 1.67 1.71 1ucxB1 ARG 391 HD2 0.15 -0.10 -0.08 -0.04 3.22 3.14 1ucxB1 ARG 391 HD3 0.15 0.03 -0.17 -0.04 3.22 3.19 1ucxB1 VAL 392 H 0.29 0.56 0.27 -0.55 8.24 8.81 1ucxB1 VAL 392 HA 0.05 0.35 1.20 -0.75 4.13 4.98 1ucxB1 VAL 392 HB -0.25 -0.04 -0.23 -0.04 2.12 1.56 1ucxB1 VAL 392 HG13 -0.36 0.03 -0.02 -0.04 0.97 0.58 1ucxB1 VAL 392 HG23 -0.10 0.01 -0.37 -0.04 0.95 0.45 1ucxB1 LEU 393 H -0.02 0.66 0.26 -0.55 8.37 8.72 1ucxB1 LEU 393 HA -0.22 0.10 0.74 -0.75 4.35 4.22 1ucxB1 LEU 393 HB2 -0.19 -0.06 -0.10 -0.04 1.64 1.25 1ucxB1 LEU 393 HB3 -0.05 0.04 0.09 -0.04 1.64 1.68 1ucxB1 LEU 393 HG -0.14 0.03 -0.52 -0.04 1.64 0.96 1ucxB1 LEU 393 HD13 -0.67 -0.00 -0.20 -0.04 0.93 0.02 1ucxB1 LEU 393 HD23 0.02 -0.02 -0.20 -0.04 0.89 0.66 1ucxB1 ILE 394 H -0.27 0.15 0.13 -0.55 8.25 7.71 1ucxB1 ILE 394 HA -0.20 0.24 0.82 -0.75 4.18 4.29 1ucxB1 ILE 394 HB -0.32 -0.07 0.11 -0.04 1.89 1.57 1ucxB1 ILE 394 HG12 -0.46 0.06 -0.10 -0.04 1.49 0.96 1ucxB1 ILE 394 HG13 -0.48 -0.08 -0.25 -0.04 1.21 0.36 1ucxB1 ILE 394 HG23 -0.27 0.05 -0.12 -0.04 0.93 0.56 1ucxB1 ILE 394 HD13 -1.45 0.03 -0.30 -0.04 0.88 -0.88 1ucxB1 VAL 395 H -0.14 0.70 0.21 -0.55 8.24 8.46 1ucxB1 VAL 395 HA -0.13 0.13 0.79 -0.75 4.13 4.16 1ucxB1 VAL 395 HB -0.06 -0.03 0.07 -0.04 2.12 2.07 1ucxB1 VAL 395 HG13 0.01 0.03 -0.21 -0.04 0.97 0.77 1ucxB1 VAL 395 HG23 -0.04 -0.02 -0.40 -0.04 0.95 0.45 1ucxB1 PRO 396 HA -0.27 0.05 0.29 -0.51 4.44 4.00 1ucxB1 PRO 396 HB2 -1.65 -0.06 -0.03 -0.04 2.28 0.50 1ucxB1 PRO 396 HB3 -0.59 0.02 0.12 -0.04 2.02 1.53 1ucxB1 PRO 396 HG2 -1.02 0.07 -0.01 -0.04 2.03 1.02 1ucxB1 PRO 396 HG3 -0.44 0.04 -0.01 -0.04 2.03 1.58 1ucxB1 PRO 396 HD2 -0.57 0.09 0.02 -0.04 3.68 3.17 1ucxB1 PRO 396 HD3 -0.31 0.22 -0.11 -0.04 3.65 3.42 1ucxB1 GLN 397 H -0.17 0.06 0.10 -0.55 8.47 7.91 1ucxB1 GLN 397 HA -0.01 0.37 0.19 -0.75 4.36 4.15 1ucxB1 GLN 397 HB2 -0.03 -0.04 0.07 -0.04 2.15 2.11 1ucxB1 GLN 397 HB3 0.04 -0.13 0.19 -0.04 2.02 2.08 1ucxB1 GLN 397 HG2 0.06 0.24 -0.17 -0.04 2.40 2.48 1ucxB1 GLN 397 HG3 0.01 -0.11 -0.21 -0.04 2.39 2.04 1ucxB1 GLN 397 HE21 0.02 -0.07 0.03 -0.04 6.97 6.91 1ucxB1 GLN 397 HE22 0.04 0.35 0.24 -0.04 7.69 8.28 1ucxB1 ASN 398 H 0.18 -0.01 0.08 -0.55 8.53 8.23 1ucxB1 ASN 398 HA 0.20 0.35 0.80 -0.75 4.76 5.35 1ucxB1 ASN 398 HB2 0.08 -0.10 0.08 -0.04 2.88 2.90 1ucxB1 ASN 398 HB3 -0.08 -0.02 0.11 -0.04 2.79 2.76 1ucxB1 ASN 398 HD21 0.14 0.25 0.11 -0.04 7.03 7.49 1ucxB1 ASN 398 HD22 0.17 0.27 -0.48 -0.04 7.74 7.65 1ucxB1 PHE 399 H 0.45 -0.02 -0.52 -0.55 8.34 7.70 1ucxB1 PHE 399 HA -0.02 0.03 0.44 -0.75 4.62 4.32 1ucxB1 PHE 399 HB2 -0.01 0.10 -0.25 -0.04 3.15 2.94 1ucxB1 PHE 399 HB3 -0.01 0.03 -0.15 -0.04 3.06 2.89 1ucxB1 PHE 399 HD2 -0.02 -0.06 -0.15 -0.04 7.28 7.02 1ucxB1 PHE 399 HE2 -0.02 0.04 -0.04 -0.04 7.38 7.33 1ucxB1 PHE 399 HZ -0.02 0.13 0.01 -0.04 7.32 7.40 1ucxB1 VAL 400 H 0.04 0.50 0.28 -0.55 8.24 8.52 1ucxB1 VAL 400 HA 0.07 0.41 0.99 -0.75 4.13 4.85 1ucxB1 VAL 400 HB 0.02 -0.05 0.15 -0.04 2.12 2.20 1ucxB1 VAL 400 HG13 0.09 -0.01 -0.14 -0.04 0.97 0.87 1ucxB1 VAL 400 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 1ucxB1 VAL 401 H -0.05 0.56 0.38 -0.55 8.24 8.59 1ucxB1 VAL 401 HA 0.08 0.37 1.44 -0.75 4.13 5.26 1ucxB1 VAL 401 HB 0.29 -0.02 -0.24 -0.04 2.12 2.10 1ucxB1 VAL 401 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.82 1ucxB1 VAL 401 HG23 -0.11 0.01 -0.04 -0.04 0.95 0.76 1ucxB1 ALA 402 H 0.05 0.53 0.37 -0.55 8.40 8.80 1ucxB1 ALA 402 HA 0.08 0.38 0.73 -0.75 4.34 4.78 1ucxB1 ALA 402 HB3 -0.03 -0.02 -0.02 -0.04 1.41 1.30 1ucxB1 ALA 403 H -0.55 0.66 0.22 -0.55 8.40 8.18 1ucxB1 ALA 403 HA -0.34 0.28 0.88 -0.75 4.34 4.41 1ucxB1 ALA 403 HB3 -1.01 -0.03 -0.16 -0.04 1.41 0.17 1ucxB1 ARG 404 H -0.28 0.48 0.27 -0.55 8.46 8.37 1ucxB1 ARG 404 HA -0.21 0.35 1.01 -0.75 4.34 4.74 1ucxB1 ARG 404 HB2 -0.15 -0.01 0.02 -0.04 1.90 1.72 1ucxB1 ARG 404 HB3 -0.16 -0.07 0.16 -0.04 1.80 1.69 1ucxB1 ARG 404 HG2 -0.12 0.07 -0.25 -0.04 1.67 1.33 1ucxB1 ARG 404 HG3 -0.11 0.17 -0.09 -0.04 1.67 1.60 1ucxB1 ARG 404 HD2 -0.10 -0.07 -0.06 -0.04 3.22 2.95 1ucxB1 ARG 404 HD3 -0.08 -0.03 -0.02 -0.04 3.22 3.06 1ucxB1 SER 405 H -0.16 0.45 0.09 -0.55 8.46 8.30 1ucxB1 SER 405 HA -0.32 -0.06 0.53 -0.75 4.49 3.89 1ucxB1 SER 405 HB2 -0.01 -0.04 0.00 -0.04 3.95 3.86 1ucxB1 SER 405 HB3 -0.04 0.18 0.10 -0.04 3.93 4.13 1ucxB1 GLN 406 H -0.15 0.43 0.48 -0.55 8.47 8.69 1ucxB1 GLN 406 HA -0.06 0.15 1.04 -0.75 4.36 4.73 1ucxB1 GLN 406 HB2 -0.08 0.20 0.10 -0.04 2.15 2.32 1ucxB1 GLN 406 HB3 -0.04 -0.06 0.12 -0.04 2.02 2.01 1ucxB1 GLN 406 HG2 -0.06 -0.03 0.02 -0.04 2.40 2.30 1ucxB1 GLN 406 HG3 -0.10 0.04 -0.15 -0.04 2.39 2.13 1ucxB1 GLN 406 HE21 -0.03 -0.02 -0.06 -0.04 6.97 6.82 1ucxB1 GLN 406 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 1ucxB1 SER 407 H 0.03 0.12 0.04 -0.55 8.46 8.09 1ucxB1 SER 407 HA 0.03 0.23 0.92 -0.75 4.49 4.92 1ucxB1 SER 407 HB2 0.12 -0.19 0.04 -0.04 3.95 3.88 1ucxB1 SER 407 HB3 0.09 0.14 -0.24 -0.04 3.93 3.87 1ucxB1 ASP 408 H 0.04 0.19 0.06 -0.55 8.40 8.15 1ucxB1 ASP 408 HA 0.04 -0.12 0.92 -0.75 4.63 4.71 1ucxB1 ASP 408 HB2 0.03 0.00 0.20 -0.04 2.71 2.91 1ucxB1 ASP 408 HB3 0.03 0.07 0.09 -0.04 2.70 2.85 1ucxB1 ASN 409 H 0.07 0.31 0.26 -0.55 8.53 8.62 1ucxB1 ASN 409 HA 0.10 0.30 0.31 -0.75 4.76 4.71 1ucxB1 ASN 409 HB2 0.06 0.14 -0.03 -0.04 2.88 3.01 1ucxB1 ASN 409 HB3 0.07 -0.01 -0.04 -0.04 2.79 2.77 1ucxB1 ASN 409 HD21 0.06 0.04 -0.18 -0.04 7.03 6.91 1ucxB1 ASN 409 HD22 0.07 -0.01 -0.17 -0.04 7.74 7.59 1ucxB1 PHE 410 H 0.23 0.44 0.18 -0.55 8.34 8.63 1ucxB1 PHE 410 HA 0.04 0.34 0.63 -0.75 4.62 4.88 1ucxB1 PHE 410 HB2 0.02 -0.14 0.05 -0.04 3.15 3.04 1ucxB1 PHE 410 HB3 0.04 0.04 0.14 -0.04 3.06 3.23 1ucxB1 PHE 410 HD2 0.12 -0.06 -0.28 -0.04 7.28 7.02 1ucxB1 PHE 410 HE2 0.09 0.06 -0.26 -0.04 7.38 7.23 1ucxB1 PHE 410 HZ 0.04 -0.00 -0.23 -0.04 7.32 7.08 1ucxB1 GLU 411 H -0.38 0.50 0.26 -0.55 8.60 8.44 1ucxB1 GLU 411 HA -0.36 0.57 1.11 -0.75 4.29 4.85 1ucxB1 GLU 411 HB2 -0.02 -0.22 0.13 -0.04 2.09 1.94 1ucxB1 GLU 411 HB3 0.21 0.03 0.05 -0.04 1.99 2.24 1ucxB1 GLU 411 HG2 0.00 -0.06 -0.66 -0.04 2.34 1.58 1ucxB1 GLU 411 HG3 0.04 -0.01 -0.06 -0.04 2.34 2.26 1ucxB1 TYR 412 H -0.77 0.38 0.40 -0.55 8.29 7.75 1ucxB1 TYR 412 HA -0.26 0.00 1.06 -0.75 4.56 4.61 1ucxB1 TYR 412 HB2 -0.12 0.09 -0.10 -0.04 3.06 2.88 1ucxB1 TYR 412 HB3 -0.51 -0.03 -0.32 -0.04 2.98 2.08 1ucxB1 TYR 412 HD2 -0.03 0.00 -0.45 -0.04 7.15 6.63 1ucxB1 TYR 412 HE2 0.12 0.02 -0.23 -0.04 6.85 6.71 1ucxB1 VAL 413 H -0.02 0.51 0.35 -0.55 8.24 8.54 1ucxB1 VAL 413 HA -0.25 0.34 1.06 -0.75 4.13 4.52 1ucxB1 VAL 413 HB -0.94 0.01 -0.09 -0.04 2.12 1.06 1ucxB1 VAL 413 HG13 -1.06 -0.01 -0.11 -0.04 0.97 -0.24 1ucxB1 VAL 413 HG23 -0.14 -0.02 0.05 -0.04 0.95 0.80 1ucxB1 SER 414 H -0.17 0.48 0.22 -0.55 8.46 8.45 1ucxB1 SER 414 HA -0.09 0.30 0.76 -0.75 4.49 4.71 1ucxB1 SER 414 HB2 0.13 0.08 -0.02 -0.04 3.95 4.10 1ucxB1 SER 414 HB3 -0.02 -0.03 -0.02 -0.04 3.93 3.82 1ucxB1 PHE 415 H -0.04 0.60 0.18 -0.55 8.34 8.53 1ucxB1 PHE 415 HA -0.02 0.19 0.97 -0.75 4.62 5.01 1ucxB1 PHE 415 HB2 -0.03 -0.08 0.15 -0.04 3.15 3.15 1ucxB1 PHE 415 HB3 -0.03 0.10 0.04 -0.04 3.06 3.13 1ucxB1 PHE 415 HD2 -0.04 0.07 -0.02 -0.04 7.28 7.25 1ucxB1 PHE 415 HE2 -0.06 -0.01 -0.12 -0.04 7.38 7.14 1ucxB1 PHE 415 HZ -0.04 0.06 -0.13 -0.04 7.32 7.17 1ucxB1 LYS 416 H 0.07 0.34 0.09 -0.55 8.42 8.37 1ucxB1 LYS 416 HA 0.03 0.43 0.87 -0.75 4.32 4.90 1ucxB1 LYS 416 HB2 0.01 -0.01 -0.10 -0.04 1.87 1.72 1ucxB1 LYS 416 HB3 0.00 -0.00 -0.09 -0.04 1.79 1.67 1ucxB1 LYS 416 HG2 -0.00 -0.01 -0.28 -0.04 1.46 1.13 1ucxB1 LYS 416 HG3 -0.01 -0.02 -0.21 -0.04 1.46 1.18 1ucxB1 LYS 416 HD2 -0.00 0.03 -0.23 -0.04 1.69 1.45 1ucxB1 LYS 416 HD3 -0.00 -0.00 -0.23 -0.04 1.68 1.41 1ucxB1 LYS 416 HE2 0.02 0.02 -0.22 -0.04 2.99 2.77 1ucxB1 LYS 416 HE3 -0.01 -0.04 -0.23 -0.04 2.99 2.67 1ucxB1 THR 417 H 0.00 0.31 0.07 -0.55 8.28 8.12 1ucxB1 THR 417 HA 0.00 0.15 0.89 -0.75 4.39 4.68 1ucxB1 THR 417 HB -0.01 0.08 0.17 -0.04 4.32 4.51 1ucxB1 THR 417 HG23 -0.00 0.04 -0.18 -0.04 1.22 1.04 1ucxB1 ASN 418 H -0.00 0.17 -0.35 -0.55 8.53 7.80 1ucxB1 ASN 418 HA -0.01 0.18 0.22 -0.75 4.76 4.40 1ucxB1 ASN 418 HB2 -0.01 0.41 0.20 -0.04 2.88 3.43 1ucxB1 ASN 418 HB3 -0.01 -0.15 -0.29 -0.04 2.79 2.30 1ucxB1 ASN 418 HD21 -0.01 -0.07 -0.00 -0.04 7.03 6.91 1ucxB1 ASN 418 HD22 -0.00 0.40 0.07 -0.04 7.74 8.17 1ucxB1 ASP 419 H -0.02 0.18 -0.21 -0.55 8.40 7.80 1ucxB1 ASP 419 HA -0.03 0.38 0.14 -0.75 4.63 4.36 1ucxB1 ASP 419 HB2 -0.04 -0.13 -0.16 -0.04 2.71 2.34 1ucxB1 ASP 419 HB3 -0.03 0.08 -0.03 -0.04 2.70 2.68 1ucxB1 THR 420 H -0.02 0.13 -0.43 -0.55 8.28 7.41 1ucxB1 THR 420 HA -0.02 0.13 0.72 -0.75 4.39 4.47 1ucxB1 THR 420 HB -0.01 0.04 0.03 -0.04 4.32 4.34 1ucxB1 THR 420 HG23 -0.01 -0.03 -0.16 -0.04 1.22 0.98 1ucxB1 PRO 421 HA -0.01 0.05 0.53 -0.51 4.44 4.49 1ucxB1 PRO 421 HB2 -0.02 0.02 -0.19 -0.04 2.28 2.05 1ucxB1 PRO 421 HB3 -0.01 0.06 -0.16 -0.04 2.02 1.87 1ucxB1 PRO 421 HG2 -0.03 -0.03 -0.11 -0.04 2.03 1.82 1ucxB1 PRO 421 HG3 -0.02 0.05 -0.16 -0.04 2.03 1.86 1ucxB1 PRO 421 HD2 -0.02 0.06 -0.13 -0.04 3.68 3.55 1ucxB1 PRO 421 HD3 -0.01 0.45 -0.50 -0.04 3.65 3.54 1ucxB1 MET 422 H -0.02 0.10 0.14 -0.55 8.47 8.15 1ucxB1 MET 422 HA -0.04 0.20 0.81 -0.75 4.52 4.73 1ucxB1 MET 422 HB2 -0.03 -0.12 0.09 -0.04 2.15 2.05 1ucxB1 MET 422 HB3 -0.04 0.09 0.01 -0.04 2.03 2.05 1ucxB1 MET 422 HG2 -0.02 0.03 -0.05 -0.04 2.63 2.56 1ucxB1 MET 422 HG3 -0.01 0.05 -0.09 -0.04 2.56 2.47 1ucxB1 MET 422 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 1ucxB1 ILE 423 H -0.06 0.21 0.08 -0.55 8.25 7.93 1ucxB1 ILE 423 HA -0.10 0.23 1.14 -0.75 4.18 4.70 1ucxB1 ILE 423 HB 0.10 0.02 -0.14 -0.04 1.89 1.83 1ucxB1 ILE 423 HG12 -0.09 0.01 -0.07 -0.04 1.49 1.29 1ucxB1 ILE 423 HG13 -0.05 -0.03 -0.21 -0.04 1.21 0.88 1ucxB1 ILE 423 HG23 -0.01 0.01 -0.27 -0.04 0.93 0.62 1ucxB1 ILE 423 HD13 -0.11 -0.00 -0.17 -0.04 0.88 0.55 1ucxB1 GLY 424 H -0.36 0.83 0.22 -0.55 8.43 8.57 1ucxB1 GLY 424 HA2 -0.17 0.10 0.77 -0.51 4.01 4.20 1ucxB1 GLY 424 HA3 -0.74 0.05 0.30 -0.51 4.01 3.11 1ucxB1 THR 425 H 0.00 0.18 -0.01 -0.55 8.28 7.90 1ucxB1 THR 425 HA 0.19 0.15 0.71 -0.75 4.39 4.69 1ucxB1 THR 425 HB 0.11 0.02 -0.03 -0.04 4.32 4.38 1ucxB1 THR 425 HG23 0.05 -0.03 -0.17 -0.04 1.22 1.03 1ucxB1 LEU 426 H 0.15 0.85 0.33 -0.55 8.37 9.16 1ucxB1 LEU 426 HA 0.12 0.05 0.87 -0.75 4.35 4.64 1ucxB1 LEU 426 HB2 0.13 0.19 -0.07 -0.04 1.64 1.85 1ucxB1 LEU 426 HB3 0.09 -0.02 0.02 -0.04 1.64 1.69 1ucxB1 LEU 426 HG 0.11 0.00 -0.09 -0.04 1.64 1.62 1ucxB1 LEU 426 HD13 0.17 -0.01 -0.08 -0.04 0.93 0.97 1ucxB1 LEU 426 HD23 0.25 0.01 -0.26 -0.04 0.89 0.85 1ucxB1 ALA 427 H 0.07 0.21 -0.08 -0.55 8.40 8.04 1ucxB1 ALA 427 HA 0.02 0.13 0.70 -0.75 4.34 4.43 1ucxB1 ALA 427 HB3 0.01 0.02 -0.00 -0.04 1.41 1.40 1ucxB1 GLY 428 H 0.02 0.36 0.13 -0.55 8.43 8.40 1ucxB1 GLY 428 HA2 0.04 0.20 0.24 -0.51 4.01 3.98 1ucxB1 GLY 428 HA3 0.05 -0.00 0.75 -0.51 4.01 4.30 1ucxB1 ALA 429 H 0.04 0.31 -0.06 -0.55 8.40 8.14 1ucxB1 ALA 429 HA -0.00 0.23 0.39 -0.75 4.34 4.19 1ucxB1 ALA 429 HB3 0.01 0.02 -0.05 -0.04 1.41 1.36 1ucxB1 ASN 430 H 0.04 -0.04 -0.17 -0.55 8.53 7.81 1ucxB1 ASN 430 HA 0.02 0.22 0.53 -0.75 4.76 4.78 1ucxB1 ASN 430 HB2 0.02 0.04 0.06 -0.04 2.88 2.96 1ucxB1 ASN 430 HB3 0.03 0.01 -0.00 -0.04 2.79 2.79 1ucxB1 ASN 430 HD21 0.06 -0.04 -0.07 -0.04 7.03 6.94 1ucxB1 ASN 430 HD22 0.02 0.06 -0.05 -0.04 7.74 7.73 1ucxB1 SER 431 H 0.04 0.16 -0.63 -0.55 8.46 7.48 1ucxB1 SER 431 HA 0.05 0.09 0.07 -0.75 4.49 3.95 1ucxB1 SER 431 HB2 0.06 -0.04 -0.25 -0.04 3.95 3.68 1ucxB1 SER 431 HB3 0.04 -0.11 -0.34 -0.04 3.93 3.49 1ucxB1 LEU 432 H 0.08 0.39 0.15 -0.55 8.37 8.44 1ucxB1 LEU 432 HA 0.06 0.11 0.45 -0.75 4.35 4.22 1ucxB1 LEU 432 HB2 0.12 -0.01 0.11 -0.04 1.64 1.83 1ucxB1 LEU 432 HB3 0.11 0.01 -0.06 -0.04 1.64 1.66 1ucxB1 LEU 432 HG 0.13 -0.01 -0.01 -0.04 1.64 1.71 1ucxB1 LEU 432 HD13 0.06 0.08 -0.01 -0.04 0.93 1.02 1ucxB1 LEU 432 HD23 0.30 0.01 -0.09 -0.04 0.89 1.07 1ucxB1 LEU 433 H 0.08 0.13 -0.12 -0.55 8.37 7.91 1ucxB1 LEU 433 HA 0.11 0.04 0.31 -0.75 4.35 4.06 1ucxB1 LEU 433 HB2 0.03 -0.01 -0.01 -0.04 1.64 1.61 1ucxB1 LEU 433 HB3 0.04 0.02 -0.06 -0.04 1.64 1.59 1ucxB1 LEU 433 HG 0.04 0.22 0.07 -0.04 1.64 1.93 1ucxB1 LEU 433 HD13 -0.12 -0.01 -0.01 -0.04 0.93 0.75 1ucxB1 LEU 433 HD23 0.21 -0.04 -0.04 -0.04 0.89 0.98 1ucxB1 ASN 434 H 0.04 0.03 -0.52 -0.55 8.53 7.54 1ucxB1 ASN 434 HA 0.02 0.00 0.26 -0.75 4.76 4.29 1ucxB1 ASN 434 HB2 0.03 0.18 -0.11 -0.04 2.88 2.93 1ucxB1 ASN 434 HB3 0.02 -0.02 -0.12 -0.04 2.79 2.62 1ucxB1 ASN 434 HD21 -0.00 0.27 0.10 -0.04 7.03 7.35 1ucxB1 ASN 434 HD22 0.01 -0.29 -0.05 -0.04 7.74 7.38 1ucxB1 ALA 435 H 0.04 0.29 -0.39 -0.55 8.40 7.79 1ucxB1 ALA 435 HA 0.03 0.06 0.42 -0.75 4.34 4.09 1ucxB1 ALA 435 HB3 0.03 -0.01 0.05 -0.04 1.41 1.45 1ucxB1 LEU 436 H 0.05 0.43 -0.48 -0.55 8.37 7.83 1ucxB1 LEU 436 HA 0.04 0.04 0.66 -0.75 4.35 4.33 1ucxB1 LEU 436 HB2 0.08 0.23 0.13 -0.04 1.64 2.04 1ucxB1 LEU 436 HB3 0.07 -0.13 -0.03 -0.04 1.64 1.51 1ucxB1 LEU 436 HG 0.07 0.26 -0.07 -0.04 1.64 1.86 1ucxB1 LEU 436 HD13 0.12 -0.04 -0.09 -0.04 0.93 0.87 1ucxB1 LEU 436 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 1ucxB1 PRO 437 HA 0.03 0.09 0.47 -0.51 4.44 4.52 1ucxB1 PRO 437 HB2 0.03 -0.24 0.12 -0.04 2.28 2.15 1ucxB1 PRO 437 HB3 0.03 0.02 0.14 -0.04 2.02 2.17 1ucxB1 PRO 437 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 1ucxB1 PRO 437 HG3 0.02 0.12 0.10 -0.04 2.03 2.24 1ucxB1 PRO 437 HD2 0.03 0.01 0.23 -0.04 3.68 3.91 1ucxB1 PRO 437 HD3 0.03 0.37 0.29 -0.04 3.65 4.30 1ucxB1 GLU 438 H 0.02 0.19 0.17 -0.55 8.60 8.43 1ucxB1 GLU 438 HA 0.03 0.18 0.38 -0.75 4.29 4.12 1ucxB1 GLU 438 HB2 0.01 0.08 0.16 -0.04 2.09 2.31 1ucxB1 GLU 438 HB3 0.01 -0.06 0.06 -0.04 1.99 1.96 1ucxB1 GLU 438 HG2 0.00 -0.04 0.01 -0.04 2.34 2.28 1ucxB1 GLU 438 HG3 0.01 0.06 -0.03 -0.04 2.34 2.34 1ucxB1 GLU 439 H 0.03 0.07 -0.26 -0.55 8.60 7.90 1ucxB1 GLU 439 HA 0.01 0.09 0.46 -0.75 4.29 4.10 1ucxB1 GLU 439 HB2 0.04 -0.00 0.08 -0.04 2.09 2.17 1ucxB1 GLU 439 HB3 0.06 0.01 0.06 -0.04 1.99 2.08 1ucxB1 GLU 439 HG2 0.16 0.03 -0.10 -0.04 2.34 2.39 1ucxB1 GLU 439 HG3 0.09 -0.01 0.05 -0.04 2.34 2.43 1ucxB1 VAL 440 H 0.06 0.16 -0.15 -0.55 8.24 7.76 1ucxB1 VAL 440 HA 0.11 0.04 0.28 -0.75 4.13 3.80 1ucxB1 VAL 440 HB 0.03 0.02 0.08 -0.04 2.12 2.21 1ucxB1 VAL 440 HG13 0.04 -0.02 0.06 -0.04 0.97 1.01 1ucxB1 VAL 440 HG23 0.04 0.08 -0.06 -0.04 0.95 0.97 1ucxB1 ILE 441 H 0.07 0.54 -0.35 -0.55 8.25 7.96 1ucxB1 ILE 441 HA 0.16 0.01 0.27 -0.75 4.18 3.87 1ucxB1 ILE 441 HB 0.13 0.08 -0.05 -0.04 1.89 2.01 1ucxB1 ILE 441 HG12 0.25 -0.05 -0.02 -0.04 1.49 1.64 1ucxB1 ILE 441 HG13 0.46 -0.04 0.03 -0.04 1.21 1.62 1ucxB1 ILE 441 HG23 0.06 -0.00 -0.06 -0.04 0.93 0.88 1ucxB1 ILE 441 HD13 0.03 0.03 -0.06 -0.04 0.88 0.84 1ucxB1 GLN 442 H 0.02 0.30 -0.50 -0.55 8.47 7.74 1ucxB1 GLN 442 HA -0.00 -0.00 0.45 -0.75 4.36 4.05 1ucxB1 GLN 442 HB2 -0.21 0.20 0.24 -0.04 2.15 2.34 1ucxB1 GLN 442 HB3 -0.27 0.07 0.06 -0.04 2.02 1.84 1ucxB1 GLN 442 HG2 -0.06 -0.06 -0.47 -0.04 2.40 1.77 1ucxB1 GLN 442 HG3 -0.03 0.27 0.01 -0.04 2.39 2.60 1ucxB1 GLN 442 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.81 1ucxB1 GLN 442 HE22 -0.01 0.06 -0.26 -0.04 7.69 7.44 1ucxB1 HIS 443 H 0.02 0.41 -0.06 -0.55 8.41 8.23 1ucxB1 HIS 443 HA 0.00 0.05 0.38 -0.75 4.63 4.31 1ucxB1 HIS 443 HB2 -0.01 0.06 0.14 -0.04 3.26 3.42 1ucxB1 HIS 443 HB3 -0.02 -0.01 0.01 -0.04 3.20 3.14 1ucxB1 HIS 443 HD2 -0.00 0.02 0.01 -0.04 6.97 6.95 1ucxB1 HIS 443 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.64 1ucxB1 THR 444 H -0.02 0.40 -0.07 -0.55 8.28 8.04 1ucxB1 THR 444 HA -0.13 0.10 0.63 -0.75 4.39 4.25 1ucxB1 THR 444 HB -0.47 -0.00 0.03 -0.04 4.32 3.84 1ucxB1 THR 444 HG23 -0.10 0.02 -0.01 -0.04 1.22 1.09 1ucxB1 PHE 445 H 0.02 0.25 -0.22 -0.55 8.34 7.83 1ucxB1 PHE 445 HA 0.00 0.18 0.61 -0.75 4.62 4.65 1ucxB1 PHE 445 HB2 -0.01 0.15 0.02 -0.04 3.15 3.27 1ucxB1 PHE 445 HB3 -0.01 -0.03 0.04 -0.04 3.06 3.02 1ucxB1 PHE 445 HD2 -0.00 0.15 0.03 -0.04 7.28 7.42 1ucxB1 PHE 445 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.29 1ucxB1 PHE 445 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 1ucxB1 ASN 446 H 0.05 0.15 -0.34 -0.55 8.53 7.84 1ucxB1 ASN 446 HA 0.01 0.02 0.34 -0.75 4.76 4.37 1ucxB1 ASN 446 HB2 0.03 0.02 -0.10 -0.04 2.88 2.80 1ucxB1 ASN 446 HB3 0.05 0.15 0.22 -0.04 2.79 3.17 1ucxB1 ASN 446 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.90 1ucxB1 ASN 446 HD22 0.02 0.04 0.14 -0.04 7.74 7.90 1ucxB1 LEU 447 H -0.01 0.55 0.23 -0.55 8.37 8.59 1ucxB1 LEU 447 HA 0.00 0.18 0.95 -0.75 4.35 4.73 1ucxB1 LEU 447 HB2 0.01 -0.01 -0.11 -0.04 1.64 1.49 1ucxB1 LEU 447 HB3 -0.00 -0.14 -0.01 -0.04 1.64 1.44 1ucxB1 LEU 447 HG 0.11 0.01 -0.48 -0.04 1.64 1.24 1ucxB1 LEU 447 HD13 -0.02 0.00 -0.24 -0.04 0.93 0.63 1ucxB1 LEU 447 HD23 0.00 0.05 -0.11 -0.04 0.89 0.79 1ucxB1 LYS 448 H -0.02 0.13 0.14 -0.55 8.42 8.12 1ucxB1 LYS 448 HA -0.04 0.17 0.60 -0.75 4.32 4.30 1ucxB1 LYS 448 HB2 -0.01 -0.07 0.10 -0.04 1.87 1.84 1ucxB1 LYS 448 HB3 -0.02 -0.04 0.15 -0.04 1.79 1.84 1ucxB1 LYS 448 HG2 -0.02 0.07 -0.03 -0.04 1.46 1.45 1ucxB1 LYS 448 HG3 -0.01 0.06 0.06 -0.04 1.46 1.53 1ucxB1 LYS 448 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1ucxB1 LYS 448 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1ucxB1 LYS 448 HE2 -0.01 0.03 0.00 -0.04 2.99 2.98 1ucxB1 LYS 448 HE3 -0.00 0.01 0.00 -0.04 2.99 2.95 1ucxB1 SER 449 H -0.03 0.20 0.17 -0.55 8.46 8.26 1ucxB1 SER 449 HA -0.02 0.16 0.43 -0.75 4.49 4.31 1ucxB1 SER 449 HB2 -0.01 0.07 0.14 -0.04 3.95 4.11 1ucxB1 SER 449 HB3 -0.01 -0.05 0.18 -0.04 3.93 4.00 1ucxB1 GLN 450 H -0.01 0.09 -0.13 -0.55 8.47 7.87 1ucxB1 GLN 450 HA -0.01 0.10 0.35 -0.75 4.36 4.04 1ucxB1 GLN 450 HB2 -0.01 0.02 0.06 -0.04 2.15 2.19 1ucxB1 GLN 450 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.97 1ucxB1 GLN 450 HG2 -0.01 0.03 0.04 -0.04 2.40 2.41 1ucxB1 GLN 450 HG3 -0.01 0.03 -0.01 -0.04 2.39 2.36 1ucxB1 GLN 450 HE21 -0.01 0.03 -0.15 -0.04 6.97 6.79 1ucxB1 GLN 450 HE22 -0.01 -0.02 -0.11 -0.04 7.69 7.51 1ucxB1 GLN 451 H -0.02 0.07 -0.44 -0.55 8.47 7.54 1ucxB1 GLN 451 HA -0.02 0.14 0.75 -0.75 4.36 4.47 1ucxB1 GLN 451 HB2 -0.02 -0.06 0.13 -0.04 2.15 2.16 1ucxB1 GLN 451 HB3 -0.02 0.09 0.01 -0.04 2.02 2.06 1ucxB1 GLN 451 HG2 -0.02 0.05 0.05 -0.04 2.40 2.44 1ucxB1 GLN 451 HG3 -0.01 -0.09 0.00 -0.04 2.39 2.25 1ucxB1 GLN 451 HE21 -0.01 0.06 0.03 -0.04 6.97 7.00 1ucxB1 GLN 451 HE22 -0.01 -0.00 0.02 -0.04 7.69 7.65 1ucxB1 ALA 452 H -0.01 0.37 -0.23 -0.55 8.40 7.98 1ucxB1 ALA 452 HA -0.01 0.10 0.48 -0.75 4.34 4.15 1ucxB1 ALA 452 HB3 0.01 0.04 0.07 -0.04 1.41 1.48 1ucxB1 ARG 453 H -0.01 0.36 -0.04 -0.55 8.46 8.22 1ucxB1 ARG 453 HA -0.01 0.05 0.24 -0.75 4.34 3.87 1ucxB1 ARG 453 HB2 -0.01 0.05 0.05 -0.04 1.90 1.94 1ucxB1 ARG 453 HB3 -0.01 0.02 -0.07 -0.04 1.80 1.70 1ucxB1 ARG 453 HG2 -0.01 0.02 0.01 -0.04 1.67 1.66 1ucxB1 ARG 453 HG3 -0.01 0.01 0.02 -0.04 1.67 1.66 1ucxB1 ARG 453 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.14 1ucxB1 ARG 453 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.18 1ucxB1 GLN 454 H -0.02 0.19 -0.57 -0.55 8.47 7.52 1ucxB1 GLN 454 HA -0.03 0.01 0.41 -0.75 4.36 4.00 1ucxB1 GLN 454 HB2 -0.03 0.18 0.11 -0.04 2.15 2.37 1ucxB1 GLN 454 HB3 -0.03 -0.00 -0.00 -0.04 2.02 1.94 1ucxB1 GLN 454 HG2 -0.02 -0.03 0.04 -0.04 2.40 2.35 1ucxB1 GLN 454 HG3 -0.02 0.10 0.08 -0.04 2.39 2.51 1ucxB1 GLN 454 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.89 1ucxB1 GLN 454 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 1ucxB1 ILE 455 H -0.04 0.37 -0.16 -0.55 8.25 7.87 1ucxB1 ILE 455 HA -0.06 -0.01 0.37 -0.75 4.18 3.73 1ucxB1 ILE 455 HB -0.07 0.10 0.15 -0.04 1.89 2.04 1ucxB1 ILE 455 HG12 -0.13 -0.05 0.02 -0.04 1.49 1.30 1ucxB1 ILE 455 HG13 -0.08 0.13 0.13 -0.04 1.21 1.34 1ucxB1 ILE 455 HG23 -0.14 -0.02 -0.08 -0.04 0.93 0.66 1ucxB1 ILE 455 HD13 -0.24 -0.01 -0.01 -0.04 0.88 0.58 1ucxB1 LYS 456 H -0.02 0.43 -0.09 -0.55 8.42 8.18 1ucxB1 LYS 456 HA -0.01 0.00 0.31 -0.75 4.32 3.87 1ucxB1 LYS 456 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 1ucxB1 LYS 456 HB3 -0.01 -0.01 -0.05 -0.04 1.79 1.69 1ucxB1 LYS 456 HG2 0.01 -0.00 -0.10 -0.04 1.46 1.33 1ucxB1 LYS 456 HG3 0.01 -0.04 -0.09 -0.04 1.46 1.30 1ucxB1 LYS 456 HD2 0.01 -0.17 -0.04 -0.04 1.69 1.45 1ucxB1 LYS 456 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1ucxB1 LYS 456 HE2 0.02 0.32 0.12 -0.04 2.99 3.41 1ucxB1 LYS 456 HE3 0.03 -0.04 -0.06 -0.04 2.99 2.88 1ucxB1 ASN 457 H -0.03 0.27 -0.47 -0.55 8.53 7.76 1ucxB1 ASN 457 HA -0.03 0.30 1.07 -0.75 4.76 5.35 1ucxB1 ASN 457 HB2 -0.03 0.07 -0.00 -0.04 2.88 2.88 1ucxB1 ASN 457 HB3 -0.03 -0.07 -0.08 -0.04 2.79 2.56 1ucxB1 ASN 457 HD21 -0.01 -0.08 -0.07 -0.04 7.03 6.83 1ucxB1 ASN 457 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.62 1ucxB1 ASN 458 H -0.03 0.59 0.15 -0.55 8.53 8.69 1ucxB1 ASN 458 HA -0.04 -0.03 0.37 -0.75 4.76 4.31 1ucxB1 ASN 458 HB2 -0.03 0.06 0.18 -0.04 2.88 3.05 1ucxB1 ASN 458 HB3 -0.02 -0.04 0.04 -0.04 2.79 2.72 1ucxB1 ASN 458 HD21 -0.02 -0.07 0.02 -0.04 7.03 6.92 1ucxB1 ASN 458 HD22 -0.02 0.00 0.00 -0.04 7.74 7.68 1ucxB1 ASN 459 H -0.03 0.14 -0.09 -0.55 8.53 8.01 1ucxB1 ASN 459 HA -0.01 0.10 0.56 -0.75 4.76 4.65 1ucxB1 ASN 459 HB2 0.02 -0.01 0.03 -0.04 2.88 2.88 1ucxB1 ASN 459 HB3 -0.00 0.03 0.08 -0.04 2.79 2.85 1ucxB1 ASN 459 HD21 0.06 0.03 -0.20 -0.04 7.03 6.87 1ucxB1 ASN 459 HD22 0.02 -0.03 -0.16 -0.04 7.74 7.53 1ucxB1 PRO 460 HA -0.14 0.20 0.62 -0.51 4.44 4.61 1ucxB1 PRO 460 HB2 -0.34 -0.06 0.11 -0.04 2.28 1.95 1ucxB1 PRO 460 HB3 -0.22 0.15 0.05 -0.04 2.02 1.95 1ucxB1 PRO 460 HG2 -1.47 -0.06 0.01 -0.04 2.03 0.47 1ucxB1 PRO 460 HG3 -0.48 0.03 0.10 -0.04 2.03 1.64 1ucxB1 PRO 460 HD2 -0.34 -0.03 0.27 -0.04 3.68 3.53 1ucxB1 PRO 460 HD3 -0.19 0.55 0.46 -0.04 3.65 4.43 1ucxB1 PHE 461 H -0.03 0.10 -0.12 -0.55 8.34 7.73 1ucxB1 PHE 461 HA 0.01 0.13 0.74 -0.75 4.62 4.74 1ucxB1 PHE 461 HB2 -0.01 -0.02 0.06 -0.04 3.15 3.14 1ucxB1 PHE 461 HB3 0.00 0.15 0.10 -0.04 3.06 3.28 1ucxB1 PHE 461 HD2 -0.01 -0.00 0.08 -0.04 7.28 7.30 1ucxB1 PHE 461 HE2 -0.02 0.02 0.04 -0.04 7.38 7.37 1ucxB1 PHE 461 HZ -0.02 -0.00 0.03 -0.04 7.32 7.28 1ucxB1 LYS 462 H 0.19 0.20 0.21 -0.55 8.42 8.47 1ucxB1 LYS 462 HA 0.11 -0.04 0.79 -0.75 4.32 4.43 1ucxB1 LYS 462 HB2 0.08 0.06 0.13 -0.04 1.87 2.10 1ucxB1 LYS 462 HB3 0.10 0.02 0.21 -0.04 1.79 2.09 1ucxB1 LYS 462 HG2 0.07 -0.07 0.02 -0.04 1.46 1.44 1ucxB1 LYS 462 HG3 0.05 0.06 0.01 -0.04 1.46 1.54 1ucxB1 LYS 462 HD2 0.05 0.01 -0.11 -0.04 1.69 1.60 1ucxB1 LYS 462 HD3 0.13 0.01 -0.43 -0.04 1.68 1.35 1ucxB1 LYS 462 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.89 1ucxB1 LYS 462 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.91 1ucxB1 PHE 463 H 0.15 0.18 0.13 -0.55 8.34 8.24 1ucxB1 PHE 463 HA -0.01 0.03 0.38 -0.75 4.62 4.27 1ucxB1 PHE 463 HB2 -0.05 -0.04 -0.19 -0.04 3.15 2.83 1ucxB1 PHE 463 HB3 -0.02 0.11 0.07 -0.04 3.06 3.18 1ucxB1 PHE 463 HD2 -0.12 -0.02 -0.14 -0.04 7.28 6.96 1ucxB1 PHE 463 HE2 -0.71 0.01 -0.14 -0.04 7.38 6.51 1ucxB1 PHE 463 HZ -0.95 0.02 -0.14 -0.04 7.32 6.21 1ucxB1 LEU 464 H 0.14 0.54 -0.20 -0.55 8.37 8.30 1ucxB1 LEU 464 HA -0.06 0.30 0.91 -0.75 4.35 4.74 1ucxB1 LEU 464 HB2 0.08 0.02 0.04 -0.04 1.64 1.75 1ucxB1 LEU 464 HB3 -0.06 -0.09 -0.14 -0.04 1.64 1.31 1ucxB1 LEU 464 HG 0.04 0.06 -0.22 -0.04 1.64 1.47 1ucxB1 LEU 464 HD13 0.28 0.04 -0.23 -0.04 0.93 0.98 1ucxB1 LEU 464 HD23 0.06 -0.04 -0.29 -0.04 0.89 0.59 1ucxB1 VAL 465 H -0.08 0.72 0.28 -0.55 8.24 8.60 1ucxB1 VAL 465 HA -0.12 0.12 0.87 -0.75 4.13 4.25 1ucxB1 VAL 465 HB 0.03 -0.05 -0.12 -0.04 2.12 1.94 1ucxB1 VAL 465 HG13 -0.05 0.06 -0.00 -0.04 0.97 0.94 1ucxB1 VAL 465 HG23 0.07 0.03 -0.07 -0.04 0.95 0.94 1ucxB1 PRO 466 HA -0.16 0.05 0.20 -0.51 4.44 4.01 1ucxB1 PRO 466 HB2 -0.11 0.14 -0.02 -0.04 2.28 2.24 1ucxB1 PRO 466 HB3 -0.16 0.02 0.03 -0.04 2.02 1.86 1ucxB1 PRO 466 HG2 -0.63 0.05 0.03 -0.04 2.03 1.44 1ucxB1 PRO 466 HG3 -0.57 -0.13 -0.05 -0.04 2.03 1.24 1ucxB1 PRO 466 HD2 -0.21 0.15 0.13 -0.04 3.68 3.71 1ucxB1 PRO 466 HD3 -0.85 0.17 0.18 -0.04 3.65 3.11 1ucxB1 PRO 467 HA -0.05 0.39 0.57 -0.51 4.44 4.84 1ucxB1 PRO 467 HB2 -0.04 -0.11 0.04 -0.04 2.28 2.12 1ucxB1 PRO 467 HB3 -0.04 0.00 0.05 -0.04 2.02 2.00 1ucxB1 PRO 467 HG2 -0.04 0.03 0.07 -0.04 2.03 2.04 1ucxB1 PRO 467 HG3 -0.05 0.12 -0.19 -0.04 2.03 1.87 1ucxB1 PRO 467 HD2 -0.07 0.03 0.17 -0.04 3.68 3.77 1ucxB1 PRO 467 HD3 -0.09 0.20 0.11 -0.04 3.65 3.84 1ucxB1 GLN 468 H -0.04 0.23 0.14 -0.55 8.47 8.25 1ucxB1 GLN 468 HA -0.02 0.11 0.20 -0.75 4.36 3.90 1ucxB1 GLN 468 HB2 -0.03 0.03 0.10 -0.04 2.15 2.21 1ucxB1 GLN 468 HB3 -0.02 -0.04 -0.19 -0.04 2.02 1.73 1ucxB1 GLN 468 HG2 -0.01 0.04 0.09 -0.04 2.40 2.47 1ucxB1 GLN 468 HG3 -0.02 0.01 0.01 -0.04 2.39 2.35 1ucxB1 GLN 468 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.83 1ucxB1 GLN 468 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.61 1ucxB1 GLU 469 H -0.02 -0.07 -0.77 -0.55 8.60 7.20 1ucxB1 GLU 469 HA -0.01 -0.08 0.24 -0.75 4.29 3.68 1ucxB1 GLU 469 HB2 -0.00 0.12 -0.35 -0.04 2.09 1.82 1ucxB1 GLU 469 HB3 -0.00 0.01 0.19 -0.04 1.99 2.15 1ucxB1 GLU 469 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.26 1ucxB1 GLU 469 HG3 -0.01 -0.05 0.00 -0.04 2.34 2.25 1ucxB1 SER 470 H -0.01 0.02 -0.05 -0.55 8.46 7.87 1ucxB1 SER 470 HA -0.01 0.29 0.60 -0.75 4.49 4.62 1ucxB1 SER 470 HB2 -0.02 -0.02 0.02 -0.04 3.95 3.89 1ucxB1 SER 470 HB3 -0.01 0.02 0.03 -0.04 3.93 3.92