============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 14 0.840 93.353 12.936 43.030 -99.200 -91.000 TYR 19 0.840 90.422 7.272 46.086 -99.200 -91.000 PHE 21 1.000 87.275 2.268 50.073 -99.200 -91.000 TYR 28 0.840 92.317 -17.250 56.287 -99.200 -91.000 PHE 38 1.000 108.891 -12.355 66.640 -99.200 -91.000 PHE 45 1.000 119.870 -12.810 60.449 -99.200 -91.000 HIS 61 0.900 90.321 15.884 49.962 -99.200 -91.000 HIS 63 0.900 84.231 14.653 57.233 -99.200 -91.000 HIS 67 0.900 90.183 11.259 57.012 -99.200 -91.000 PHE 77 1.000 97.278 -6.732 63.638 -99.200 -91.000 PHE 78 1.000 93.020 -0.200 63.836 -99.200 -91.000 TRP 113 1.040 99.374 -0.683 43.151 -99.200 -91.000 TRP6 113 1.020 97.612 -0.093 44.603 -99.200 -91.000 TRP 122 1.040 109.341 2.671 61.851 -99.200 -91.000 TRP6 122 1.020 109.159 3.163 64.146 -99.200 -91.000 TRP 123 1.040 116.920 -0.946 60.026 -99.200 -91.000 TRP6 123 1.020 116.790 1.330 59.632 -99.200 -91.000 PHE 127 1.000 116.279 -13.865 64.676 -99.200 -91.000 TYR 132 0.840 113.945 -0.293 69.542 -99.200 -91.000 TYR 134 0.840 116.880 4.350 67.498 -99.200 -91.000 HIS 138 0.900 122.614 -3.487 71.051 -99.200 -91.000 HIS 145 0.900 115.382 -1.484 55.515 -99.200 -91.000 PHE 149 1.000 109.322 2.560 49.415 -99.200 -91.000 PHE 159 1.000 91.856 1.816 46.962 -99.200 -91.000 TYR 165 0.840 93.633 -8.376 57.150 -99.200 -91.000 PHE 173 1.000 90.767 13.703 64.148 -99.200 -91.000 TYR 176 0.840 100.572 14.166 67.784 -99.200 -91.000 TYR 182 0.840 95.031 3.757 65.409 -99.200 -91.000 PHE 196 1.000 105.496 13.544 51.823 -99.200 -91.000 PHE 198 1.000 99.730 15.190 52.440 -99.200 -91.000 TYR 200 0.840 94.032 18.960 52.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n9uB1 GLN 27 HA 0.01 -0.09 0.18 -0.75 4.36 3.71 3n9uB1 GLN 27 HB2 0.01 -0.10 0.05 -0.04 2.15 2.06 3n9uB1 GLN 27 HB3 0.01 -0.02 0.05 -0.04 2.02 2.02 3n9uB1 GLN 27 HG2 0.01 -0.07 -0.03 -0.04 2.40 2.27 3n9uB1 GLN 27 HG3 0.01 0.21 -0.33 -0.04 2.39 2.23 3n9uB1 GLN 27 HE21 0.00 0.65 0.10 -0.04 6.97 7.68 3n9uB1 GLN 27 HE22 0.00 0.32 -0.26 -0.04 7.69 7.71 3n9uB1 THR 28 H 0.00 0.03 0.09 -0.55 8.28 7.85 3n9uB1 THR 28 HA 0.00 0.11 0.37 -0.75 4.39 4.12 3n9uB1 THR 28 HB 0.00 -0.01 0.06 -0.04 4.32 4.33 3n9uB1 THR 28 HG23 0.00 -0.01 0.08 -0.04 1.22 1.25 3n9uB1 LYS 29 H 0.00 -0.00 -0.00 -0.55 8.42 7.86 3n9uB1 LYS 29 HA -0.00 0.12 0.59 -0.75 4.32 4.27 3n9uB1 LYS 29 HB2 -0.01 0.03 -0.01 -0.04 1.87 1.84 3n9uB1 LYS 29 HB3 -0.01 0.03 0.01 -0.04 1.79 1.79 3n9uB1 LYS 29 HG2 -0.00 0.00 -0.03 -0.04 1.46 1.38 3n9uB1 LYS 29 HG3 -0.00 -0.09 0.02 -0.04 1.46 1.35 3n9uB1 LYS 29 HD2 -0.01 0.07 -0.08 -0.04 1.69 1.62 3n9uB1 LYS 29 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 3n9uB1 LYS 29 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.87 3n9uB1 LYS 29 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.92 3n9uB1 PRO 30 HA 0.00 0.12 0.55 -0.51 4.44 4.60 3n9uB1 PRO 30 HB2 -0.01 -0.13 0.07 -0.04 2.28 2.17 3n9uB1 PRO 30 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 3n9uB1 PRO 30 HG2 -0.00 0.03 0.10 -0.04 2.03 2.11 3n9uB1 PRO 30 HG3 -0.00 0.09 0.11 -0.04 2.03 2.18 3n9uB1 PRO 30 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 3n9uB1 PRO 30 HD3 -0.00 0.22 0.22 -0.04 3.65 4.05 3n9uB1 LEU 31 H 0.01 0.15 0.18 -0.55 8.37 8.16 3n9uB1 LEU 31 HA 0.01 0.33 0.46 -0.75 4.35 4.39 3n9uB1 LEU 31 HB2 0.02 -0.07 0.10 -0.04 1.64 1.65 3n9uB1 LEU 31 HB3 0.03 0.02 0.03 -0.04 1.64 1.68 3n9uB1 LEU 31 HG 0.02 0.03 0.10 -0.04 1.64 1.75 3n9uB1 LEU 31 HD13 0.03 -0.01 0.05 -0.04 0.93 0.96 3n9uB1 LEU 31 HD23 0.02 0.04 0.09 -0.04 0.89 1.00 3n9uB1 THR 32 H -0.00 0.01 -0.27 -0.55 8.28 7.47 3n9uB1 THR 32 HA -0.02 0.14 0.51 -0.75 4.39 4.27 3n9uB1 THR 32 HB -0.01 0.05 0.03 -0.04 4.32 4.34 3n9uB1 THR 32 HG23 0.01 -0.01 0.00 -0.04 1.22 1.18 3n9uB1 LEU 33 H -0.02 0.24 -0.43 -0.55 8.37 7.62 3n9uB1 LEU 33 HA -0.04 0.16 0.66 -0.75 4.35 4.38 3n9uB1 LEU 33 HB2 -0.02 0.07 0.04 -0.04 1.64 1.69 3n9uB1 LEU 33 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.55 3n9uB1 LEU 33 HG -0.02 -0.08 -0.12 -0.04 1.64 1.38 3n9uB1 LEU 33 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.89 3n9uB1 LEU 33 HD23 -0.02 0.01 0.01 -0.04 0.89 0.84 3n9uB1 GLU 34 H -0.02 0.34 -0.19 -0.55 8.60 8.18 3n9uB1 GLU 34 HA -0.06 0.19 0.61 -0.75 4.29 4.28 3n9uB1 GLU 34 HB2 -0.02 -0.01 -0.21 -0.04 2.09 1.81 3n9uB1 GLU 34 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 3n9uB1 GLU 34 HG2 -0.03 0.04 -0.17 -0.04 2.34 2.14 3n9uB1 GLU 34 HG3 -0.03 0.04 0.01 -0.04 2.34 2.33 3n9uB1 ARG 35 H -0.07 0.29 0.05 -0.55 8.46 8.18 3n9uB1 ARG 35 HA 0.03 0.10 0.93 -0.75 4.34 4.65 3n9uB1 ARG 35 HB2 0.02 0.20 0.00 -0.04 1.90 2.08 3n9uB1 ARG 35 HB3 -0.03 -0.01 0.08 -0.04 1.80 1.81 3n9uB1 ARG 35 HG2 0.37 -0.03 -0.08 -0.04 1.67 1.89 3n9uB1 ARG 35 HG3 0.27 -0.01 -0.30 -0.04 1.67 1.59 3n9uB1 ARG 35 HD2 0.08 -0.02 0.10 -0.04 3.22 3.34 3n9uB1 ARG 35 HD3 0.09 0.03 0.02 -0.04 3.22 3.31 3n9uB1 THR 36 H 0.04 0.17 0.15 -0.55 8.28 8.09 3n9uB1 THR 36 HA -0.01 0.33 0.96 -0.75 4.39 4.91 3n9uB1 THR 36 HB 0.02 -0.04 0.09 -0.04 4.32 4.34 3n9uB1 THR 36 HG23 0.00 0.02 -0.15 -0.04 1.22 1.06 3n9uB1 ILE 37 H -0.01 0.66 0.25 -0.55 8.25 8.60 3n9uB1 ILE 37 HA 0.03 0.13 0.91 -0.75 4.18 4.49 3n9uB1 ILE 37 HB 0.07 -0.02 -0.11 -0.04 1.89 1.78 3n9uB1 ILE 37 HG12 0.01 -0.05 -0.67 -0.04 1.49 0.74 3n9uB1 ILE 37 HG13 -0.47 0.01 -0.21 -0.04 1.21 0.51 3n9uB1 ILE 37 HG23 0.08 -0.00 -0.25 -0.04 0.93 0.72 3n9uB1 ILE 37 HD13 -0.04 0.02 -0.14 -0.04 0.88 0.68 3n9uB1 ASN 38 H 0.03 0.16 0.14 -0.55 8.53 8.31 3n9uB1 ASN 38 HA -0.12 0.09 0.87 -0.75 4.76 4.84 3n9uB1 ASN 38 HB2 0.05 -0.01 0.17 -0.04 2.88 3.05 3n9uB1 ASN 38 HB3 -0.31 0.05 -0.04 -0.04 2.79 2.45 3n9uB1 ASN 38 HD21 0.04 0.00 -0.03 -0.04 7.03 7.00 3n9uB1 ASN 38 HD22 0.07 0.01 0.02 -0.04 7.74 7.79 3n9uB1 LEU 39 H -0.22 0.61 0.36 -0.55 8.37 8.57 3n9uB1 LEU 39 HA -0.03 0.20 0.84 -0.75 4.35 4.60 3n9uB1 LEU 39 HB2 -0.19 -0.01 -0.07 -0.04 1.64 1.32 3n9uB1 LEU 39 HB3 0.02 -0.02 -0.21 -0.04 1.64 1.39 3n9uB1 LEU 39 HG -0.20 -0.02 -0.21 -0.04 1.64 1.17 3n9uB1 LEU 39 HD13 -0.78 0.01 -0.24 -0.04 0.93 -0.13 3n9uB1 LEU 39 HD23 -0.17 0.05 -0.25 -0.04 0.89 0.47 3n9uB1 TYR 40 H 0.27 0.26 0.19 -0.55 8.29 8.46 3n9uB1 TYR 40 HA 0.15 0.17 0.93 -0.75 4.56 5.07 3n9uB1 TYR 40 HB2 0.21 0.06 0.07 -0.04 3.06 3.36 3n9uB1 TYR 40 HB3 -0.05 0.09 0.17 -0.04 2.98 3.14 3n9uB1 TYR 40 HD2 0.09 0.03 -0.06 -0.04 7.15 7.18 3n9uB1 TYR 40 HE2 0.05 0.05 -0.07 -0.04 6.85 6.83 3n9uB1 PRO 41 HA -0.75 0.31 0.54 -0.51 4.44 4.03 3n9uB1 PRO 41 HB2 -0.13 -0.16 0.07 -0.04 2.28 2.02 3n9uB1 PRO 41 HB3 -0.27 0.07 0.10 -0.04 2.02 1.87 3n9uB1 PRO 41 HG2 -0.05 -0.04 0.05 -0.04 2.03 1.94 3n9uB1 PRO 41 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 3n9uB1 PRO 41 HD2 0.11 0.12 0.23 -0.04 3.68 4.10 3n9uB1 PRO 41 HD3 0.17 0.31 0.22 -0.04 3.65 4.32 3n9uB1 LEU 42 H -0.16 0.41 0.33 -0.55 8.37 8.40 3n9uB1 LEU 42 HA 0.30 0.11 0.40 -0.75 4.35 4.41 3n9uB1 LEU 42 HB2 -0.09 0.01 0.05 -0.04 1.64 1.57 3n9uB1 LEU 42 HB3 -0.09 -0.06 0.15 -0.04 1.64 1.60 3n9uB1 LEU 42 HG 0.10 0.03 -0.11 -0.04 1.64 1.62 3n9uB1 LEU 42 HD13 0.25 0.01 0.00 -0.04 0.93 1.15 3n9uB1 LEU 42 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.69 3n9uB1 THR 43 H -0.04 0.02 -0.14 -0.55 8.28 7.57 3n9uB1 THR 43 HA 0.03 0.11 0.39 -0.75 4.39 4.17 3n9uB1 THR 43 HB -0.02 0.03 0.08 -0.04 4.32 4.37 3n9uB1 THR 43 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.22 3n9uB1 ASN 44 H -0.10 0.50 -0.54 -0.55 8.53 7.84 3n9uB1 ASN 44 HA -0.21 0.03 0.67 -0.75 4.76 4.49 3n9uB1 ASN 44 HB2 -0.49 0.22 0.10 -0.04 2.88 2.67 3n9uB1 ASN 44 HB3 -0.75 0.14 0.23 -0.04 2.79 2.37 3n9uB1 ASN 44 HD21 -0.05 -0.15 0.05 -0.04 7.03 6.83 3n9uB1 ASN 44 HD22 -0.30 0.51 0.18 -0.04 7.74 8.09 3n9uB1 TYR 45 H 0.04 0.58 -0.11 -0.55 8.29 8.24 3n9uB1 TYR 45 HA -0.20 0.12 1.10 -0.75 4.56 4.83 3n9uB1 TYR 45 HB2 0.14 0.02 0.09 -0.04 3.06 3.27 3n9uB1 TYR 45 HB3 -0.22 0.03 0.05 -0.04 2.98 2.80 3n9uB1 TYR 45 HD2 -0.08 -0.01 -0.01 -0.04 7.15 7.00 3n9uB1 TYR 45 HE2 0.03 0.01 -0.26 -0.04 6.85 6.59 3n9uB1 THR 46 H -0.27 0.55 0.41 -0.55 8.28 8.42 3n9uB1 THR 46 HA 0.02 0.20 0.90 -0.75 4.39 4.76 3n9uB1 THR 46 HB -0.03 -0.03 0.09 -0.04 4.32 4.30 3n9uB1 THR 46 HG23 -0.05 0.01 -0.20 -0.04 1.22 0.95 3n9uB1 PHE 47 H 0.16 0.23 0.19 -0.55 8.34 8.37 3n9uB1 PHE 47 HA 0.14 0.27 1.10 -0.75 4.62 5.37 3n9uB1 PHE 47 HB2 0.07 -0.05 0.11 -0.04 3.15 3.25 3n9uB1 PHE 47 HB3 0.09 0.09 0.05 -0.04 3.06 3.25 3n9uB1 PHE 47 HD2 0.13 0.02 -0.08 -0.04 7.28 7.31 3n9uB1 PHE 47 HE2 0.05 0.04 -0.14 -0.04 7.38 7.29 3n9uB1 PHE 47 HZ 0.10 -0.03 -0.14 -0.04 7.32 7.21 3n9uB1 GLY 48 H 0.15 0.73 0.37 -0.55 8.43 9.13 3n9uB1 GLY 48 HA2 0.09 0.16 0.88 -0.51 4.01 4.63 3n9uB1 GLY 48 HA3 0.06 -0.03 0.39 -0.51 4.01 3.93 3n9uB1 THR 49 H 0.05 0.16 0.24 -0.55 8.28 8.18 3n9uB1 THR 49 HA 0.07 0.36 0.95 -0.75 4.39 5.02 3n9uB1 THR 49 HB 0.04 0.05 0.15 -0.04 4.32 4.52 3n9uB1 THR 49 HG23 0.06 0.02 -0.09 -0.04 1.22 1.17 3n9uB1 LYS 50 H 0.04 0.50 0.15 -0.55 8.42 8.56 3n9uB1 LYS 50 HA 0.02 0.08 0.58 -0.75 4.32 4.24 3n9uB1 LYS 50 HB2 0.02 -0.12 0.14 -0.04 1.87 1.87 3n9uB1 LYS 50 HB3 0.03 -0.01 -0.21 -0.04 1.79 1.57 3n9uB1 LYS 50 HG2 0.04 -0.03 -0.66 -0.04 1.46 0.78 3n9uB1 LYS 50 HG3 0.02 0.12 -0.26 -0.04 1.46 1.30 3n9uB1 LYS 50 HD2 0.03 -0.12 -0.09 -0.04 1.69 1.46 3n9uB1 LYS 50 HD3 0.04 -0.01 -0.19 -0.04 1.68 1.48 3n9uB1 LYS 50 HE2 0.05 0.27 -0.13 -0.04 2.99 3.14 3n9uB1 LYS 50 HE3 0.02 -0.08 -0.05 -0.04 2.99 2.84 3n9uB1 GLU 51 H 0.00 0.12 0.13 -0.55 8.60 8.31 3n9uB1 GLU 51 HA -0.01 0.05 0.32 -0.75 4.29 3.90 3n9uB1 GLU 51 HB2 -0.01 0.02 0.12 -0.04 2.09 2.18 3n9uB1 GLU 51 HB3 -0.02 0.09 0.09 -0.04 1.99 2.11 3n9uB1 GLU 51 HG2 0.01 -0.04 0.08 -0.04 2.34 2.35 3n9uB1 GLU 51 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 3n9uB1 PRO 52 HA -0.13 -0.11 0.37 -0.51 4.44 4.06 3n9uB1 PRO 52 HB2 -0.89 0.06 -0.06 -0.04 2.28 1.35 3n9uB1 PRO 52 HB3 -0.21 -0.01 0.08 -0.04 2.02 1.84 3n9uB1 PRO 52 HG2 -0.12 0.04 0.04 -0.04 2.03 1.94 3n9uB1 PRO 52 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 3n9uB1 PRO 52 HD2 -0.04 0.10 0.17 -0.04 3.68 3.87 3n9uB1 PRO 52 HD3 -0.03 0.12 0.23 -0.04 3.65 3.93 3n9uB1 LEU 53 H -0.15 0.14 0.13 -0.55 8.37 7.94 3n9uB1 LEU 53 HA -0.13 0.13 0.84 -0.75 4.35 4.44 3n9uB1 LEU 53 HB2 -0.02 0.12 0.00 -0.04 1.64 1.70 3n9uB1 LEU 53 HB3 0.06 -0.04 0.15 -0.04 1.64 1.76 3n9uB1 LEU 53 HG -0.00 -0.02 0.06 -0.04 1.64 1.63 3n9uB1 LEU 53 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 3n9uB1 LEU 53 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.69 3n9uB1 TYR 54 H -0.00 0.17 0.06 -0.55 8.29 7.97 3n9uB1 TYR 54 HA 0.02 0.11 0.72 -0.75 4.56 4.65 3n9uB1 TYR 54 HB2 0.00 0.01 0.01 -0.04 3.06 3.04 3n9uB1 TYR 54 HB3 -0.01 0.05 0.01 -0.04 2.98 2.99 3n9uB1 TYR 54 HD2 -0.02 0.03 -0.05 -0.04 7.15 7.06 3n9uB1 TYR 54 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.74 3n9uB1 GLU 55 H 0.14 0.09 0.10 -0.55 8.60 8.39 3n9uB1 GLU 55 HA 0.06 0.08 0.45 -0.75 4.29 4.13 3n9uB1 LYS 56 H 0.02 0.13 0.15 -0.55 8.42 8.17 3n9uB1 LYS 56 HA 0.02 0.12 0.47 -0.75 4.32 4.18 3n9uB1 LYS 56 HB2 0.00 -0.04 0.09 -0.04 1.87 1.88 3n9uB1 LYS 56 HB3 0.00 0.00 0.02 -0.04 1.79 1.77 3n9uB1 LYS 56 HG2 0.02 0.04 0.06 -0.04 1.46 1.53 3n9uB1 LYS 56 HG3 0.01 0.01 0.09 -0.04 1.46 1.53 3n9uB1 LYS 56 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 3n9uB1 LYS 56 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 3n9uB1 LYS 56 HE2 0.01 0.02 0.01 -0.04 2.99 3.00 3n9uB1 LYS 56 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 3n9uB1 ASP 57 H -0.02 0.07 -0.29 -0.55 8.40 7.62 3n9uB1 ASP 57 HA -0.03 0.16 0.80 -0.75 4.63 4.81 3n9uB1 ASP 57 HB2 -0.07 0.01 -0.01 -0.04 2.71 2.60 3n9uB1 ASP 57 HB3 -0.06 -0.10 -0.16 -0.04 2.70 2.34 3n9uB1 SER 58 H -0.04 0.13 0.11 -0.55 8.46 8.12 3n9uB1 SER 58 HA -0.06 0.20 0.47 -0.75 4.49 4.35 3n9uB1 SER 58 HB2 -0.06 0.01 0.10 -0.04 3.95 3.96 3n9uB1 SER 58 HB3 -0.06 0.08 0.01 -0.04 3.93 3.93 3n9uB1 SER 59 H -0.05 0.09 -0.08 -0.55 8.46 7.88 3n9uB1 SER 59 HA -0.05 0.26 0.50 -0.75 4.49 4.44 3n9uB1 SER 59 HB2 -0.02 -0.02 0.17 -0.04 3.95 4.04 3n9uB1 SER 59 HB3 -0.03 0.22 -0.09 -0.04 3.93 3.99 3n9uB1 VAL 60 H -0.02 0.25 0.13 -0.55 8.24 8.05 3n9uB1 VAL 60 HA -0.09 0.14 0.48 -0.75 4.13 3.90 3n9uB1 VAL 60 HB 0.06 -0.03 0.14 -0.04 2.12 2.24 3n9uB1 VAL 60 HG13 0.26 0.03 -0.10 -0.04 0.97 1.11 3n9uB1 VAL 60 HG23 0.01 0.03 0.06 -0.04 0.95 1.01 3n9uB1 ALA 61 H 0.03 0.11 -0.07 -0.55 8.40 7.93 3n9uB1 ALA 61 HA 0.13 0.14 0.42 -0.75 4.34 4.27 3n9uB1 ALA 61 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 3n9uB1 ALA 62 H -0.01 0.01 -0.34 -0.55 8.40 7.51 3n9uB1 ALA 62 HA -0.00 0.09 0.37 -0.75 4.34 4.04 3n9uB1 ALA 62 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.42 3n9uB1 ARG 63 H -0.09 0.49 -0.22 -0.55 8.46 8.09 3n9uB1 ARG 63 HA -0.12 -0.00 0.44 -0.75 4.34 3.90 3n9uB1 ARG 63 HB2 -0.21 -0.02 0.07 -0.04 1.90 1.69 3n9uB1 ARG 63 HB3 -0.38 0.15 0.24 -0.04 1.80 1.77 3n9uB1 ARG 63 HG2 -1.14 0.03 -0.22 -0.04 1.67 0.30 3n9uB1 ARG 63 HG3 -0.33 -0.04 -0.09 -0.04 1.67 1.17 3n9uB1 ARG 63 HD2 -0.20 -0.02 -0.04 -0.04 3.22 2.91 3n9uB1 ARG 63 HD3 -0.37 -0.01 -0.04 -0.04 3.22 2.75 3n9uB1 PHE 64 H -0.06 0.52 -0.07 -0.55 8.34 8.17 3n9uB1 PHE 64 HA 0.07 0.05 0.39 -0.75 4.62 4.39 3n9uB1 PHE 64 HB2 0.03 0.03 0.11 -0.04 3.15 3.28 3n9uB1 PHE 64 HB3 0.08 0.04 0.07 -0.04 3.06 3.20 3n9uB1 PHE 64 HD2 0.10 -0.02 -0.11 -0.04 7.28 7.21 3n9uB1 PHE 64 HE2 0.05 0.03 -0.15 -0.04 7.38 7.27 3n9uB1 PHE 64 HZ 0.03 0.02 -0.32 -0.04 7.32 7.02 3n9uB1 GLN 65 H 0.06 0.42 -0.19 -0.55 8.47 8.22 3n9uB1 GLN 65 HA -0.02 0.05 0.52 -0.75 4.36 4.15 3n9uB1 GLN 65 HB2 0.02 0.06 0.12 -0.04 2.15 2.31 3n9uB1 GLN 65 HB3 0.00 0.03 0.15 -0.04 2.02 2.16 3n9uB1 GLN 65 HG2 -0.00 -0.02 -0.01 -0.04 2.40 2.33 3n9uB1 GLN 65 HG3 -0.01 -0.00 -0.12 -0.04 2.39 2.21 3n9uB1 GLN 65 HE21 -0.04 0.02 0.02 -0.04 6.97 6.92 3n9uB1 GLN 65 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.61 3n9uB1 ARG 66 H -0.00 0.58 -0.03 -0.55 8.46 8.45 3n9uB1 ARG 66 HA 0.01 -0.00 0.49 -0.75 4.34 4.08 3n9uB1 ARG 66 HB2 -0.00 0.01 0.13 -0.04 1.90 2.00 3n9uB1 ARG 66 HB3 -0.00 0.12 0.11 -0.04 1.80 1.98 3n9uB1 ARG 66 HG2 0.02 0.01 -0.12 -0.04 1.67 1.54 3n9uB1 ARG 66 HG3 0.01 -0.04 0.07 -0.04 1.67 1.68 3n9uB1 ARG 66 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 3n9uB1 ARG 66 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.17 3n9uB1 MET 67 H 0.05 0.39 -0.29 -0.55 8.47 8.08 3n9uB1 MET 67 HA 0.14 0.02 0.38 -0.75 4.52 4.31 3n9uB1 MET 67 HB2 0.14 0.08 0.09 -0.04 2.15 2.43 3n9uB1 MET 67 HB3 0.34 0.07 0.09 -0.04 2.03 2.50 3n9uB1 MET 67 HG2 0.42 0.03 -0.05 -0.04 2.63 2.98 3n9uB1 MET 67 HG3 0.21 -0.04 0.02 -0.04 2.56 2.72 3n9uB1 MET 67 HE3 0.14 -0.01 -0.12 -0.04 2.10 2.08 3n9uB1 ARG 68 H -0.09 0.52 -0.16 -0.55 8.46 8.19 3n9uB1 ARG 68 HA -0.61 0.03 0.47 -0.75 4.34 3.47 3n9uB1 ARG 68 HB2 -0.23 0.17 0.26 -0.04 1.90 2.06 3n9uB1 ARG 68 HB3 -0.35 -0.06 0.02 -0.04 1.80 1.37 3n9uB1 ARG 68 HG2 -1.98 -0.06 0.08 -0.04 1.67 -0.33 3n9uB1 ARG 68 HG3 -0.76 0.15 0.14 -0.04 1.67 1.16 3n9uB1 ARG 68 HD2 -0.17 -0.02 0.00 -0.04 3.22 2.99 3n9uB1 ARG 68 HD3 -0.27 -0.04 0.03 -0.04 3.22 2.90 3n9uB1 GLU 69 H -0.03 0.49 -0.09 -0.55 8.60 8.43 3n9uB1 GLU 69 HA 0.01 0.02 0.44 -0.75 4.29 4.01 3n9uB1 GLU 69 HB2 0.01 0.06 0.18 -0.04 2.09 2.30 3n9uB1 GLU 69 HB3 0.01 -0.04 0.03 -0.04 1.99 1.96 3n9uB1 GLU 69 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 3n9uB1 GLU 69 HG3 -0.02 0.15 0.09 -0.04 2.34 2.52 3n9uB1 GLU 70 H 0.07 0.73 0.00 -0.55 8.60 8.85 3n9uB1 GLU 70 HA 0.05 -0.02 0.52 -0.75 4.29 4.09 3n9uB1 GLU 70 HB2 0.11 0.13 0.16 -0.04 2.09 2.45 3n9uB1 GLU 70 HB3 0.08 -0.00 0.06 -0.04 1.99 2.09 3n9uB1 GLU 70 HG2 0.04 -0.04 0.05 -0.04 2.34 2.35 3n9uB1 GLU 70 HG3 0.04 -0.02 0.07 -0.04 2.34 2.39 3n9uB1 PHE 71 H 0.26 0.38 -0.39 -0.55 8.34 8.05 3n9uB1 PHE 71 HA 0.12 0.20 0.43 -0.75 4.62 4.61 3n9uB1 PHE 71 HB2 0.35 0.11 0.12 -0.04 3.15 3.69 3n9uB1 PHE 71 HB3 0.22 0.06 0.16 -0.04 3.06 3.45 3n9uB1 PHE 71 HD2 0.19 0.03 -0.19 -0.04 7.28 7.27 3n9uB1 PHE 71 HE2 0.10 0.06 -0.09 -0.04 7.38 7.40 3n9uB1 PHE 71 HZ 0.06 -0.02 -0.07 -0.04 7.32 7.25 3n9uB1 ASP 72 H 0.17 0.42 -0.11 -0.55 8.40 8.33 3n9uB1 ASP 72 HA 0.05 0.03 0.40 -0.75 4.63 4.36 3n9uB1 ASP 72 HB2 0.06 0.08 0.17 -0.04 2.71 2.98 3n9uB1 ASP 72 HB3 0.05 -0.06 -0.00 -0.04 2.70 2.64 3n9uB1 LYS 73 H 0.03 0.42 -0.13 -0.55 8.42 8.18 3n9uB1 LYS 73 HA -0.00 0.03 0.45 -0.75 4.32 4.05 3n9uB1 LYS 73 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 3n9uB1 LYS 73 HB3 0.01 -0.06 0.01 -0.04 1.79 1.70 3n9uB1 LYS 73 HG2 0.01 -0.06 0.01 -0.04 1.46 1.38 3n9uB1 LYS 73 HG3 0.02 0.10 0.06 -0.04 1.46 1.59 3n9uB1 LYS 73 HD2 0.02 -0.01 -0.13 -0.04 1.69 1.53 3n9uB1 LYS 73 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.60 3n9uB1 LYS 73 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3n9uB1 LYS 73 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3n9uB1 ILE 74 H -0.02 0.55 -0.07 -0.55 8.25 8.16 3n9uB1 ILE 74 HA -0.02 0.12 0.97 -0.75 4.18 4.50 3n9uB1 ILE 74 HB 0.01 0.15 0.13 -0.04 1.89 2.14 3n9uB1 ILE 74 HG12 0.00 0.02 -0.13 -0.04 1.49 1.34 3n9uB1 ILE 74 HG13 0.01 -0.07 -0.11 -0.04 1.21 1.00 3n9uB1 ILE 74 HG23 0.00 -0.03 -0.12 -0.04 0.93 0.74 3n9uB1 ILE 74 HD13 0.02 -0.03 0.00 -0.04 0.88 0.84 3n9uB1 GLY 75 H -0.08 0.44 0.30 -0.55 8.43 8.55 3n9uB1 GLY 75 HA2 -0.58 0.16 0.36 -0.51 4.01 3.44 3n9uB1 GLY 75 HA3 -0.16 0.06 0.79 -0.51 4.01 4.19 3n9uB1 MET 76 H -0.00 0.09 0.10 -0.55 8.47 8.11 3n9uB1 MET 76 HA 0.43 0.11 0.31 -0.75 4.52 4.62 3n9uB1 MET 76 HB2 0.25 0.08 0.05 -0.04 2.15 2.49 3n9uB1 MET 76 HB3 0.17 -0.10 0.00 -0.04 2.03 2.06 3n9uB1 MET 76 HG2 0.23 0.13 -0.40 -0.04 2.63 2.55 3n9uB1 MET 76 HG3 0.26 -0.01 -0.58 -0.04 2.56 2.19 3n9uB1 MET 76 HE3 0.25 -0.02 -0.10 -0.04 2.10 2.19 3n9uB1 ARG 77 H 0.26 0.52 0.31 -0.55 8.46 8.99 3n9uB1 ARG 77 HA 0.11 0.08 0.59 -0.75 4.34 4.37 3n9uB1 ARG 77 HB2 0.15 0.06 0.17 -0.04 1.90 2.25 3n9uB1 ARG 77 HB3 0.14 -0.01 0.25 -0.04 1.80 2.14 3n9uB1 ARG 77 HG2 0.06 -0.10 -0.36 -0.04 1.67 1.23 3n9uB1 ARG 77 HG3 0.06 0.02 -0.01 -0.04 1.67 1.69 3n9uB1 ARG 77 HD2 0.08 -0.00 -0.07 -0.04 3.22 3.19 3n9uB1 ARG 77 HD3 0.04 -0.06 -0.11 -0.04 3.22 3.05 3n9uB1 ARG 78 H 0.06 0.22 0.18 -0.55 8.46 8.36 3n9uB1 ARG 78 HA 0.00 0.28 0.97 -0.75 4.34 4.84 3n9uB1 ARG 78 HB2 0.03 -0.01 0.16 -0.04 1.90 2.04 3n9uB1 ARG 78 HB3 -0.00 -0.03 0.03 -0.04 1.80 1.76 3n9uB1 ARG 78 HG2 0.12 -0.01 -0.07 -0.04 1.67 1.67 3n9uB1 ARG 78 HG3 0.10 0.18 -0.31 -0.04 1.67 1.60 3n9uB1 ARG 78 HD2 0.08 0.02 -0.06 -0.04 3.22 3.21 3n9uB1 ARG 78 HD3 0.05 -0.01 -0.06 -0.04 3.22 3.16 3n9uB1 THR 79 H -0.09 0.79 0.35 -0.55 8.28 8.79 3n9uB1 THR 79 HA -0.03 0.00 1.05 -0.75 4.39 4.66 3n9uB1 THR 79 HB -0.06 0.00 0.02 -0.04 4.32 4.24 3n9uB1 THR 79 HG23 -0.05 -0.00 -0.17 -0.04 1.22 0.96 3n9uB1 VAL 80 H -0.04 0.64 0.37 -0.55 8.24 8.66 3n9uB1 VAL 80 HA 0.01 0.32 0.97 -0.75 4.13 4.67 3n9uB1 VAL 80 HB 0.10 0.03 0.05 -0.04 2.12 2.27 3n9uB1 VAL 80 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.85 3n9uB1 VAL 80 HG23 -0.05 -0.01 -0.09 -0.04 0.95 0.76 3n9uB1 GLU 81 H 0.04 0.64 0.38 -0.55 8.60 9.10 3n9uB1 GLU 81 HA -0.06 0.23 0.79 -0.75 4.29 4.50 3n9uB1 GLU 81 HB2 -0.05 -0.07 -0.08 -0.04 2.09 1.84 3n9uB1 GLU 81 HB3 -0.08 0.08 -0.09 -0.04 1.99 1.87 3n9uB1 GLU 81 HG2 -0.07 0.09 -0.18 -0.04 2.34 2.14 3n9uB1 GLU 81 HG3 -0.06 -0.13 -0.54 -0.04 2.34 1.56 3n9uB1 GLY 82 H -0.10 0.82 0.28 -0.55 8.43 8.89 3n9uB1 GLY 82 HA2 0.01 0.19 0.94 -0.51 4.01 4.63 3n9uB1 GLY 82 HA3 -0.12 -0.01 0.25 -0.51 4.01 3.61 3n9uB1 VAL 83 H -0.00 0.71 0.36 -0.55 8.24 8.77 3n9uB1 VAL 83 HA -0.06 0.15 0.89 -0.75 4.13 4.35 3n9uB1 VAL 83 HB 0.00 -0.01 0.12 -0.04 2.12 2.20 3n9uB1 VAL 83 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.76 3n9uB1 VAL 83 HG23 -0.02 0.00 -0.20 -0.04 0.95 0.70 3n9uB1 LEU 84 H -0.08 0.29 0.21 -0.55 8.37 8.23 3n9uB1 LEU 84 HA -0.02 0.27 0.83 -0.75 4.35 4.67 3n9uB1 LEU 84 HB2 -0.14 -0.00 0.18 -0.04 1.64 1.63 3n9uB1 LEU 84 HB3 -0.12 0.04 -0.02 -0.04 1.64 1.50 3n9uB1 LEU 84 HG 0.04 0.05 -0.08 -0.04 1.64 1.61 3n9uB1 LEU 84 HD13 -0.15 -0.01 -0.31 -0.04 0.93 0.42 3n9uB1 LEU 84 HD23 -0.18 0.01 -0.07 -0.04 0.89 0.61 3n9uB1 ILE 85 H -0.03 0.28 0.25 -0.55 8.25 8.21 3n9uB1 ILE 85 HA -0.07 0.33 1.11 -0.75 4.18 4.79 3n9uB1 ILE 85 HB -0.12 -0.02 0.03 -0.04 1.89 1.73 3n9uB1 ILE 85 HG12 -0.08 0.03 -0.36 -0.04 1.49 1.03 3n9uB1 ILE 85 HG13 -0.05 -0.06 -0.43 -0.04 1.21 0.63 3n9uB1 ILE 85 HG23 -0.30 0.02 -0.13 -0.04 0.93 0.49 3n9uB1 ILE 85 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.67 3n9uB1 VAL 86 H -0.03 0.57 0.35 -0.55 8.24 8.59 3n9uB1 VAL 86 HA 0.08 0.19 0.84 -0.75 4.13 4.49 3n9uB1 VAL 86 HB 0.08 0.05 0.04 -0.04 2.12 2.25 3n9uB1 VAL 86 HG13 -0.15 0.00 -0.21 -0.04 0.97 0.58 3n9uB1 VAL 86 HG23 -0.04 -0.00 -0.18 -0.04 0.95 0.69 3n9uB1 HIS 87 H -0.07 0.55 0.16 -0.55 8.41 8.50 3n9uB1 HIS 87 HA 0.10 0.32 0.80 -0.75 4.63 5.10 3n9uB1 HIS 87 HB2 0.32 0.01 -0.21 -0.04 3.26 3.34 3n9uB1 HIS 87 HB3 0.08 0.02 -0.27 -0.04 3.20 2.98 3n9uB1 HIS 87 HD2 0.00 -0.01 -0.68 -0.04 6.97 6.24 3n9uB1 HIS 87 HE1 0.08 -0.01 -0.15 -0.04 7.75 7.62 3n9uB1 GLU 88 H 0.14 0.70 0.17 -0.55 8.60 9.07 3n9uB1 GLU 88 HA -0.14 0.03 0.44 -0.75 4.29 3.86 3n9uB1 GLU 88 HB2 -0.42 -0.00 -0.02 -0.04 2.09 1.61 3n9uB1 GLU 88 HB3 -0.74 0.08 -0.04 -0.04 1.99 1.25 3n9uB1 GLU 88 HG2 -0.55 0.06 -0.01 -0.04 2.34 1.80 3n9uB1 GLU 88 HG3 -1.35 0.02 -0.04 -0.04 2.34 0.93 3n9uB1 HIS 89 H -0.14 0.15 0.11 -0.55 8.41 7.98 3n9uB1 HIS 89 HA 0.06 0.04 0.36 -0.75 4.63 4.34 3n9uB1 HIS 89 HB2 0.17 0.12 -0.02 -0.04 3.26 3.49 3n9uB1 HIS 89 HB3 0.09 0.03 0.18 -0.04 3.20 3.45 3n9uB1 HIS 89 HD2 0.04 0.01 0.08 -0.04 6.97 7.05 3n9uB1 HIS 89 HE1 0.05 0.03 -0.01 -0.04 7.75 7.78 3n9uB1 ARG 90 H 0.12 0.01 -0.33 -0.55 8.46 7.70 3n9uB1 ARG 90 HA -0.21 -0.01 0.21 -0.75 4.34 3.58 3n9uB1 ARG 90 HB2 0.02 0.25 -0.12 -0.04 1.90 2.02 3n9uB1 ARG 90 HB3 -0.11 -0.00 0.10 -0.04 1.80 1.75 3n9uB1 ARG 90 HG2 -0.05 0.01 -0.06 -0.04 1.67 1.53 3n9uB1 ARG 90 HG3 0.05 -0.17 -0.37 -0.04 1.67 1.14 3n9uB1 ARG 90 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.10 3n9uB1 ARG 90 HD3 0.01 0.04 -0.09 -0.04 3.22 3.13 3n9uB1 LEU 91 H 0.21 0.44 -0.25 -0.55 8.37 8.22 3n9uB1 LEU 91 HA 0.15 0.20 0.92 -0.75 4.35 4.87 3n9uB1 LEU 91 HB2 0.17 0.07 -0.11 -0.04 1.64 1.72 3n9uB1 LEU 91 HB3 0.17 -0.02 0.02 -0.04 1.64 1.78 3n9uB1 LEU 91 HG 0.05 0.09 0.12 -0.04 1.64 1.86 3n9uB1 LEU 91 HD13 0.11 0.01 0.05 -0.04 0.93 1.07 3n9uB1 LEU 91 HD23 0.22 -0.05 0.04 -0.04 0.89 1.06 3n9uB1 PRO 92 HA 0.05 0.23 0.73 -0.51 4.44 4.95 3n9uB1 PRO 92 HB2 -0.13 -0.04 -0.03 -0.04 2.28 2.03 3n9uB1 PRO 92 HB3 -0.48 0.06 0.03 -0.04 2.02 1.59 3n9uB1 PRO 92 HG2 -0.00 0.07 0.05 -0.04 2.03 2.11 3n9uB1 PRO 92 HG3 -0.25 0.05 0.02 -0.04 2.03 1.80 3n9uB1 PRO 92 HD2 0.09 0.02 0.24 -0.04 3.68 3.99 3n9uB1 PRO 92 HD3 0.25 0.19 0.23 -0.04 3.65 4.28 3n9uB1 HIS 93 H 0.09 0.76 0.35 -0.55 8.41 9.07 3n9uB1 HIS 93 HA -0.11 0.22 0.74 -0.75 4.63 4.72 3n9uB1 HIS 93 HB2 -0.05 -0.08 -0.14 -0.04 3.26 2.95 3n9uB1 HIS 93 HB3 -0.09 -0.04 -0.42 -0.04 3.20 2.61 3n9uB1 HIS 93 HD2 -0.07 0.29 -0.40 -0.04 6.97 6.74 3n9uB1 HIS 93 HE1 0.09 0.17 -0.09 -0.04 7.75 7.86 3n9uB1 VAL 94 H -0.12 0.57 0.19 -0.55 8.24 8.33 3n9uB1 VAL 94 HA -0.08 0.26 0.87 -0.75 4.13 4.43 3n9uB1 VAL 94 HB -0.15 -0.01 0.05 -0.04 2.12 1.97 3n9uB1 VAL 94 HG13 -0.10 0.00 -0.13 -0.04 0.97 0.71 3n9uB1 VAL 94 HG23 -0.08 -0.01 -0.17 -0.04 0.95 0.64 3n9uB1 LEU 95 H -0.10 0.59 0.34 -0.55 8.37 8.65 3n9uB1 LEU 95 HA -0.08 0.26 0.86 -0.75 4.35 4.63 3n9uB1 LEU 95 HB2 -0.17 -0.06 0.16 -0.04 1.64 1.53 3n9uB1 LEU 95 HB3 -0.15 0.02 -0.03 -0.04 1.64 1.44 3n9uB1 LEU 95 HG -0.14 0.06 -0.11 -0.04 1.64 1.42 3n9uB1 LEU 95 HD13 -0.37 -0.01 -0.12 -0.04 0.93 0.39 3n9uB1 LEU 95 HD23 -0.05 -0.01 -0.23 -0.04 0.89 0.55 3n9uB1 LEU 96 H -0.05 0.73 0.41 -0.55 8.37 8.92 3n9uB1 LEU 96 HA -0.05 0.21 0.99 -0.75 4.35 4.75 3n9uB1 LEU 96 HB2 0.07 -0.05 -0.00 -0.04 1.64 1.62 3n9uB1 LEU 96 HB3 0.15 0.05 -0.06 -0.04 1.64 1.73 3n9uB1 LEU 96 HG -0.13 0.05 -0.24 -0.04 1.64 1.28 3n9uB1 LEU 96 HD13 -0.27 -0.01 -0.15 -0.04 0.93 0.46 3n9uB1 LEU 96 HD23 -0.10 0.02 -0.22 -0.04 0.89 0.55 3n9uB1 LEU 97 H -0.03 0.66 0.33 -0.55 8.37 8.78 3n9uB1 LEU 97 HA 0.02 0.26 0.93 -0.75 4.35 4.81 3n9uB1 LEU 97 HB2 -0.13 -0.03 0.07 -0.04 1.64 1.51 3n9uB1 LEU 97 HB3 -0.24 0.01 -0.04 -0.04 1.64 1.32 3n9uB1 LEU 97 HG -0.14 -0.03 -0.10 -0.04 1.64 1.33 3n9uB1 LEU 97 HD13 -0.35 -0.01 -0.16 -0.04 0.93 0.37 3n9uB1 LEU 97 HD23 -0.15 0.02 -0.11 -0.04 0.89 0.62 3n9uB1 GLN 98 H 0.12 0.81 0.34 -0.55 8.47 9.20 3n9uB1 GLN 98 HA -0.23 0.31 0.97 -0.75 4.36 4.66 3n9uB1 GLN 98 HB2 0.09 -0.03 -0.14 -0.04 2.15 2.03 3n9uB1 GLN 98 HB3 0.01 -0.08 0.04 -0.04 2.02 1.96 3n9uB1 GLN 98 HG2 -0.20 -0.05 -0.58 -0.04 2.40 1.53 3n9uB1 GLN 98 HG3 -0.86 0.08 -0.34 -0.04 2.39 1.23 3n9uB1 GLN 98 HE21 0.04 -0.05 -0.05 -0.04 6.97 6.87 3n9uB1 GLN 98 HE22 -0.26 -0.14 -0.62 -0.04 7.69 6.63 3n9uB1 LEU 99 H 0.04 0.66 0.15 -0.55 8.37 8.68 3n9uB1 LEU 99 HA -0.13 0.22 0.87 -0.75 4.35 4.56 3n9uB1 LEU 99 HB2 0.13 0.02 -0.02 -0.04 1.64 1.72 3n9uB1 LEU 99 HB3 0.18 -0.08 0.15 -0.04 1.64 1.85 3n9uB1 LEU 99 HG -0.19 -0.08 -0.03 -0.04 1.64 1.31 3n9uB1 LEU 99 HD13 -0.47 0.01 0.08 -0.04 0.93 0.50 3n9uB1 LEU 99 HD23 -0.28 -0.02 -0.02 -0.04 0.89 0.53 3n9uB1 GLY 100 H -0.09 0.27 0.04 -0.55 8.43 8.11 3n9uB1 GLY 100 HA2 -0.07 0.06 0.30 -0.51 4.01 3.79 3n9uB1 GLY 100 HA3 -0.08 -0.05 0.36 -0.51 4.01 3.74 3n9uB1 THR 101 H -0.07 0.04 0.27 -0.55 8.28 7.97 3n9uB1 THR 101 HA -0.05 0.20 0.73 -0.75 4.39 4.52 3n9uB1 THR 101 HB -0.03 -0.03 0.12 -0.04 4.32 4.33 3n9uB1 THR 101 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.11 3n9uB1 THR 102 H -0.10 -0.04 0.21 -0.55 8.28 7.80 3n9uB1 THR 102 HA -0.04 0.27 0.70 -0.75 4.39 4.57 3n9uB1 THR 102 HB -0.00 0.09 0.10 -0.04 4.32 4.46 3n9uB1 THR 102 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.03 3n9uB1 PHE 103 H -0.14 0.17 0.14 -0.55 8.34 7.96 3n9uB1 PHE 103 HA -0.11 0.21 0.87 -0.75 4.62 4.84 3n9uB1 PHE 103 HB2 -0.10 -0.07 0.07 -0.04 3.15 3.01 3n9uB1 PHE 103 HB3 -0.16 0.15 0.25 -0.04 3.06 3.26 3n9uB1 PHE 103 HD2 -0.03 -0.06 -0.08 -0.04 7.28 7.07 3n9uB1 PHE 103 HE2 0.04 -0.02 -0.10 -0.04 7.38 7.26 3n9uB1 PHE 103 HZ 0.00 -0.04 -0.08 -0.04 7.32 7.17 3n9uB1 PHE 104 H -0.59 0.26 0.24 -0.55 8.34 7.70 3n9uB1 PHE 104 HA -0.17 0.34 1.06 -0.75 4.62 5.09 3n9uB1 PHE 104 HB2 -0.10 0.01 0.06 -0.04 3.15 3.08 3n9uB1 PHE 104 HB3 -0.04 -0.02 -0.05 -0.04 3.06 2.91 3n9uB1 PHE 104 HD2 -0.13 0.11 -0.19 -0.04 7.28 7.03 3n9uB1 PHE 104 HE2 -0.13 0.01 -0.15 -0.04 7.38 7.07 3n9uB1 PHE 104 HZ -0.02 0.01 -0.13 -0.04 7.32 7.14 3n9uB1 LYS 105 H -0.03 0.74 0.38 -0.55 8.42 8.95 3n9uB1 LYS 105 HA -0.16 0.07 0.57 -0.75 4.32 4.05 3n9uB1 LYS 105 HB2 -0.08 -0.00 0.11 -0.04 1.87 1.86 3n9uB1 LYS 105 HB3 -0.20 0.01 -0.10 -0.04 1.79 1.46 3n9uB1 LYS 105 HG2 0.04 0.01 -0.12 -0.04 1.46 1.35 3n9uB1 LYS 105 HG3 -0.10 0.02 -0.32 -0.04 1.46 1.02 3n9uB1 LYS 105 HD2 0.27 -0.05 -0.10 -0.04 1.69 1.76 3n9uB1 LYS 105 HD3 0.07 -0.02 -0.12 -0.04 1.68 1.57 3n9uB1 LEU 106 H -0.11 0.08 0.12 -0.55 8.37 7.92 3n9uB1 LEU 106 HA -0.10 0.21 0.77 -0.75 4.35 4.48 3n9uB1 LEU 106 HB2 -0.10 -0.11 0.02 -0.04 1.64 1.40 3n9uB1 LEU 106 HB3 -0.10 0.20 0.01 -0.04 1.64 1.71 3n9uB1 LEU 106 HG -0.11 -0.10 -0.10 -0.04 1.64 1.29 3n9uB1 LEU 106 HD13 -0.10 -0.02 -0.20 -0.04 0.93 0.58 3n9uB1 LEU 106 HD23 -0.09 0.07 0.03 -0.04 0.89 0.86 3n9uB1 PRO 107 HA -0.16 0.07 0.64 -0.51 4.44 4.49 3n9uB1 PRO 107 HB2 -0.22 -0.02 -0.01 -0.04 2.28 1.99 3n9uB1 PRO 107 HB3 -0.18 0.06 0.09 -0.04 2.02 1.95 3n9uB1 PRO 107 HG2 -0.19 -0.02 0.15 -0.04 2.03 1.92 3n9uB1 PRO 107 HG3 -0.18 0.04 0.07 -0.04 2.03 1.92 3n9uB1 PRO 107 HD2 -0.12 0.31 0.40 -0.04 3.68 4.23 3n9uB1 PRO 107 HD3 -0.13 0.18 0.28 -0.04 3.65 3.93 3n9uB1 GLY 108 H -0.12 0.34 0.25 -0.55 8.43 8.35 3n9uB1 GLY 108 HA2 -0.13 -0.04 0.20 -0.51 4.01 3.53 3n9uB1 GLY 108 HA3 -0.09 0.21 0.82 -0.51 4.01 4.44 3n9uB1 GLY 109 H -0.06 0.60 0.37 -0.55 8.43 8.80 3n9uB1 GLY 109 HA2 -0.04 0.03 0.39 -0.51 4.01 3.88 3n9uB1 GLY 109 HA3 -0.04 0.10 0.52 -0.51 4.01 4.08 3n9uB1 GLU 110 H -0.02 0.16 0.16 -0.55 8.60 8.36 3n9uB1 GLU 110 HA -0.01 0.16 0.68 -0.75 4.29 4.37 3n9uB1 GLU 110 HB2 0.00 -0.03 0.11 -0.04 2.09 2.13 3n9uB1 GLU 110 HB3 0.01 0.16 0.02 -0.04 1.99 2.14 3n9uB1 GLU 110 HG2 0.01 0.02 -0.07 -0.04 2.34 2.27 3n9uB1 GLU 110 HG3 -0.00 -0.12 -0.02 -0.04 2.34 2.16 3n9uB1 LEU 111 H -0.01 0.72 0.40 -0.55 8.37 8.94 3n9uB1 LEU 111 HA -0.01 -0.00 0.63 -0.75 4.35 4.22 3n9uB1 LEU 111 HB2 0.01 0.02 0.11 -0.04 1.64 1.73 3n9uB1 LEU 111 HB3 0.00 0.08 -0.02 -0.04 1.64 1.67 3n9uB1 LEU 111 HG -0.02 0.01 -0.13 -0.04 1.64 1.45 3n9uB1 LEU 111 HD13 0.01 0.01 -0.14 -0.04 0.93 0.76 3n9uB1 LEU 111 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 3n9uB1 ASN 112 H -0.00 0.04 0.13 -0.55 8.53 8.15 3n9uB1 ASN 112 HA 0.01 0.17 0.70 -0.75 4.76 4.89 3n9uB1 ASN 112 HB2 0.00 -0.07 0.05 -0.04 2.88 2.82 3n9uB1 ASN 112 HB3 0.01 0.09 0.07 -0.04 2.79 2.92 3n9uB1 ASN 112 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.95 3n9uB1 ASN 112 HD22 0.01 0.07 0.01 -0.04 7.74 7.79 3n9uB1 PRO 113 HA 0.02 0.04 0.47 -0.51 4.44 4.45 3n9uB1 PRO 113 HB2 0.01 -0.00 0.07 -0.04 2.28 2.32 3n9uB1 PRO 113 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 3n9uB1 PRO 113 HG2 0.01 0.03 0.08 -0.04 2.03 2.12 3n9uB1 PRO 113 HG3 0.02 0.10 0.08 -0.04 2.03 2.18 3n9uB1 PRO 113 HD2 0.01 0.06 0.19 -0.04 3.68 3.90 3n9uB1 PRO 113 HD3 0.02 0.16 0.22 -0.04 3.65 4.00 3n9uB1 GLY 114 H 0.02 0.15 0.15 -0.55 8.43 8.21 3n9uB1 GLY 114 HA2 0.02 -0.00 0.31 -0.51 4.01 3.83 3n9uB1 GLY 114 HA3 0.01 0.06 0.34 -0.51 4.01 3.91 3n9uB1 GLU 115 H 0.01 0.51 -0.40 -0.55 8.60 8.17 3n9uB1 GLU 115 HA 0.01 -0.00 0.32 -0.75 4.29 3.85 3n9uB1 GLU 115 HB2 0.00 0.03 0.01 -0.04 2.09 2.09 3n9uB1 GLU 115 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 3n9uB1 GLU 115 HG2 -0.01 0.13 -0.11 -0.04 2.34 2.30 3n9uB1 GLU 115 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 3n9uB1 ASP 116 H 0.00 0.11 0.18 -0.55 8.40 8.14 3n9uB1 ASP 116 HA 0.01 0.15 0.60 -0.75 4.63 4.64 3n9uB1 ASP 116 HB2 0.00 0.15 0.16 -0.04 2.71 2.98 3n9uB1 ASP 116 HB3 -0.01 -0.09 0.14 -0.04 2.70 2.70 3n9uB1 GLU 117 H 0.02 0.20 0.16 -0.55 8.60 8.44 3n9uB1 GLU 117 HA -0.01 0.13 0.16 -0.75 4.29 3.82 3n9uB1 GLU 117 HB2 0.09 -0.04 0.07 -0.04 2.09 2.17 3n9uB1 GLU 117 HB3 0.17 0.04 -0.06 -0.04 1.99 2.10 3n9uB1 GLU 117 HG2 0.07 0.06 -0.02 -0.04 2.34 2.42 3n9uB1 GLU 117 HG3 0.07 -0.00 0.09 -0.04 2.34 2.46 3n9uB1 VAL 118 H -0.10 0.09 -0.09 -0.55 8.24 7.59 3n9uB1 VAL 118 HA -0.44 0.13 0.45 -0.75 4.13 3.51 3n9uB1 VAL 118 HB -0.10 -0.05 0.08 -0.04 2.12 2.01 3n9uB1 VAL 118 HG13 -0.12 0.02 -0.12 -0.04 0.97 0.72 3n9uB1 VAL 118 HG23 -0.24 0.02 0.00 -0.04 0.95 0.69 3n9uB1 GLU 119 H -0.06 0.04 -0.19 -0.55 8.60 7.85 3n9uB1 GLU 119 HA -0.03 0.08 0.37 -0.75 4.29 3.96 3n9uB1 GLU 119 HB2 -0.02 0.00 0.07 -0.04 2.09 2.10 3n9uB1 GLU 119 HB3 -0.01 0.05 0.00 -0.04 1.99 1.99 3n9uB1 GLU 119 HG2 -0.02 -0.08 0.04 -0.04 2.34 2.25 3n9uB1 GLU 119 HG3 -0.00 0.04 0.04 -0.04 2.34 2.37 3n9uB1 GLY 120 H -0.06 0.59 -0.27 -0.55 8.43 8.15 3n9uB1 GLY 120 HA2 -0.04 0.01 0.40 -0.51 4.01 3.87 3n9uB1 GLY 120 HA3 -0.05 0.10 0.21 -0.51 4.01 3.77 3n9uB1 LEU 121 H -0.15 0.55 -0.17 -0.55 8.37 8.06 3n9uB1 LEU 121 HA -0.15 0.01 0.37 -0.75 4.35 3.83 3n9uB1 LEU 121 HB2 -0.20 0.03 0.02 -0.04 1.64 1.45 3n9uB1 LEU 121 HB3 -0.30 0.07 0.05 -0.04 1.64 1.42 3n9uB1 LEU 121 HG -0.29 -0.02 -0.32 -0.04 1.64 0.97 3n9uB1 LEU 121 HD13 -0.15 -0.02 -0.22 -0.04 0.93 0.50 3n9uB1 LEU 121 HD23 -0.11 -0.00 -0.22 -0.04 0.89 0.52 3n9uB1 LYS 122 H -0.14 0.54 -0.17 -0.55 8.42 8.09 3n9uB1 LYS 122 HA -0.36 -0.00 0.46 -0.75 4.32 3.66 3n9uB1 LYS 122 HB2 0.01 0.11 0.12 -0.04 1.87 2.08 3n9uB1 LYS 122 HB3 0.20 -0.03 -0.00 -0.04 1.79 1.92 3n9uB1 LYS 122 HG2 0.17 -0.06 -0.03 -0.04 1.46 1.50 3n9uB1 LYS 122 HG3 -0.05 0.13 0.00 -0.04 1.46 1.50 3n9uB1 LYS 122 HD2 0.02 -0.07 -0.08 -0.04 1.69 1.53 3n9uB1 LYS 122 HD3 0.12 -0.01 0.00 -0.04 1.68 1.75 3n9uB1 LYS 122 HE2 0.13 0.32 0.01 -0.04 2.99 3.42 3n9uB1 LYS 122 HE3 0.02 -0.08 -0.08 -0.04 2.99 2.81 3n9uB1 ARG 123 H -0.05 0.54 -0.18 -0.55 8.46 8.22 3n9uB1 ARG 123 HA 0.03 0.01 0.45 -0.75 4.34 4.07 3n9uB1 ARG 123 HB2 -0.00 -0.02 0.10 -0.04 1.90 1.95 3n9uB1 ARG 123 HB3 -0.03 0.14 0.21 -0.04 1.80 2.08 3n9uB1 ARG 123 HG2 -0.02 0.02 -0.25 -0.04 1.67 1.38 3n9uB1 ARG 123 HG3 0.01 -0.03 -0.00 -0.04 1.67 1.60 3n9uB1 ARG 123 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.14 3n9uB1 ARG 123 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.14 3n9uB1 LEU 124 H -0.10 0.59 -0.12 -0.55 8.37 8.19 3n9uB1 LEU 124 HA -0.06 0.01 0.30 -0.75 4.35 3.85 3n9uB1 LEU 124 HB2 -0.14 0.07 0.05 -0.04 1.64 1.58 3n9uB1 LEU 124 HB3 -0.11 -0.03 -0.15 -0.04 1.64 1.31 3n9uB1 LEU 124 HG -0.06 0.05 -0.03 -0.04 1.64 1.56 3n9uB1 LEU 124 HD13 -0.06 -0.01 -0.38 -0.04 0.93 0.44 3n9uB1 LEU 124 HD23 -0.04 0.03 -0.12 -0.04 0.89 0.71 3n9uB1 MET 125 H -0.33 0.65 -0.18 -0.55 8.47 8.07 3n9uB1 MET 125 HA -0.36 -0.00 0.31 -0.75 4.52 3.72 3n9uB1 MET 125 HB2 -1.43 0.07 0.07 -0.04 2.15 0.82 3n9uB1 MET 125 HB3 -1.88 -0.05 -0.06 -0.04 2.03 0.00 3n9uB1 MET 125 HG2 -0.60 0.33 -0.05 -0.04 2.63 2.27 3n9uB1 MET 125 HG3 -1.16 -0.08 -0.13 -0.04 2.56 1.16 3n9uB1 MET 125 HE3 -0.59 0.00 -0.04 -0.04 2.10 1.43 3n9uB1 THR 126 H -0.01 0.54 -0.25 -0.55 8.28 8.01 3n9uB1 THR 126 HA 0.39 -0.04 0.47 -0.75 4.39 4.46 3n9uB1 THR 126 HB 0.15 0.16 0.21 -0.04 4.32 4.80 3n9uB1 THR 126 HG23 0.12 -0.03 -0.06 -0.04 1.22 1.21 3n9uB1 GLU 127 H 0.02 0.63 -0.04 -0.55 8.60 8.66 3n9uB1 GLU 127 HA 0.03 -0.01 0.35 -0.75 4.29 3.91 3n9uB1 GLU 127 HB2 -0.02 0.10 0.14 -0.04 2.09 2.26 3n9uB1 GLU 127 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.87 3n9uB1 GLU 127 HG2 0.01 -0.04 0.01 -0.04 2.34 2.27 3n9uB1 GLU 127 HG3 0.01 0.10 0.00 -0.04 2.34 2.41 3n9uB1 ILE 128 H -0.03 0.41 -0.25 -0.55 8.25 7.83 3n9uB1 ILE 128 HA -0.03 0.05 0.47 -0.75 4.18 3.92 3n9uB1 ILE 128 HB -0.10 -0.00 0.15 -0.04 1.89 1.90 3n9uB1 ILE 128 HG12 -0.09 -0.04 0.01 -0.04 1.49 1.33 3n9uB1 ILE 128 HG13 -0.08 0.15 0.08 -0.04 1.21 1.32 3n9uB1 ILE 128 HG23 -0.13 -0.02 -0.07 -0.04 0.93 0.66 3n9uB1 ILE 128 HD13 -0.14 0.03 0.06 -0.04 0.88 0.79 3n9uB1 LEU 129 H 0.09 0.69 0.12 -0.55 8.37 8.71 3n9uB1 LEU 129 HA 0.13 0.50 0.92 -0.75 4.35 5.14 3n9uB1 LEU 129 HB2 0.37 0.03 0.05 -0.04 1.64 2.04 3n9uB1 LEU 129 HB3 0.38 -0.15 0.10 -0.04 1.64 1.93 3n9uB1 LEU 129 HG -0.03 -0.06 -0.14 -0.04 1.64 1.37 3n9uB1 LEU 129 HD13 -0.11 -0.02 -0.06 -0.04 0.93 0.69 3n9uB1 LEU 129 HD23 0.03 0.04 -0.20 -0.04 0.89 0.72 3n9uB1 GLY 130 H 0.14 0.42 -0.13 -0.55 8.43 8.32 3n9uB1 GLY 130 HA2 0.15 -0.10 0.38 -0.51 4.01 3.94 3n9uB1 GLY 130 HA3 0.13 0.12 0.36 -0.51 4.01 4.11 3n9uB1 ARG 131 H 0.01 0.11 0.13 -0.55 8.46 8.16 3n9uB1 ARG 131 HA 0.02 0.12 0.38 -0.75 4.34 4.11 3n9uB1 ARG 131 HB2 -0.04 0.12 0.04 -0.04 1.90 1.98 3n9uB1 ARG 131 HB3 -0.03 -0.20 0.00 -0.04 1.80 1.54 3n9uB1 ARG 131 HG2 -0.05 -0.05 -0.10 -0.04 1.67 1.43 3n9uB1 ARG 131 HG3 -0.04 0.08 0.01 -0.04 1.67 1.68 3n9uB1 ARG 131 HD2 -0.15 0.01 0.02 -0.04 3.22 3.05 3n9uB1 ARG 131 HD3 -0.11 0.27 0.00 -0.04 3.22 3.34 3n9uB1 GLN 132 H 0.01 0.14 0.14 -0.55 8.47 8.21 3n9uB1 GLN 132 HA 0.01 0.19 0.53 -0.75 4.36 4.34 3n9uB1 GLN 132 HB2 0.01 -0.03 0.15 -0.04 2.15 2.23 3n9uB1 GLN 132 HB3 0.00 0.00 0.06 -0.04 2.02 2.05 3n9uB1 GLN 132 HG2 0.02 0.07 0.03 -0.04 2.40 2.47 3n9uB1 GLN 132 HG3 0.01 -0.03 0.07 -0.04 2.39 2.40 3n9uB1 GLN 132 HE21 0.01 0.01 0.04 -0.04 6.97 6.99 3n9uB1 GLN 132 HE22 0.01 -0.04 0.07 -0.04 7.69 7.69 3n9uB1 ASP 133 H -0.01 0.05 -0.11 -0.55 8.40 7.78 3n9uB1 ASP 133 HA -0.01 0.16 0.45 -0.75 4.63 4.48 3n9uB1 ASP 133 HB2 -0.02 0.04 0.16 -0.04 2.71 2.84 3n9uB1 ASP 133 HB3 -0.02 0.01 0.08 -0.04 2.70 2.73 3n9uB1 GLY 134 H -0.01 0.32 -0.87 -0.55 8.43 7.33 3n9uB1 GLY 134 HA2 -0.01 0.08 0.20 -0.51 4.01 3.78 3n9uB1 GLY 134 HA3 -0.02 0.05 0.13 -0.51 4.01 3.66 3n9uB1 VAL 135 H -0.04 0.08 -0.69 -0.55 8.24 7.04 3n9uB1 VAL 135 HA -0.06 0.03 0.51 -0.75 4.13 3.86 3n9uB1 VAL 135 HB -0.07 -0.08 0.03 -0.04 2.12 1.95 3n9uB1 VAL 135 HG13 -0.10 0.01 -0.14 -0.04 0.97 0.70 3n9uB1 VAL 135 HG23 -0.05 0.04 0.01 -0.04 0.95 0.90 3n9uB1 LEU 136 H -0.08 0.10 0.20 -0.55 8.37 8.04 3n9uB1 LEU 136 HA -0.08 0.02 0.38 -0.75 4.35 3.91 3n9uB1 LEU 136 HB2 -0.09 -0.06 0.08 -0.04 1.64 1.52 3n9uB1 LEU 136 HB3 -0.10 0.14 0.05 -0.04 1.64 1.69 3n9uB1 LEU 136 HG -0.04 0.10 0.14 -0.04 1.64 1.79 3n9uB1 LEU 136 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.88 3n9uB1 LEU 136 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 3n9uB1 GLN 137 H -0.25 0.10 0.18 -0.55 8.47 7.95 3n9uB1 GLN 137 HA -0.44 0.13 0.75 -0.75 4.36 4.04 3n9uB1 GLN 137 HB2 -1.05 -0.02 0.04 -0.04 2.15 1.08 3n9uB1 GLN 137 HB3 -1.61 -0.01 -0.09 -0.04 2.02 0.27 3n9uB1 GLN 137 HG2 -0.60 0.01 -0.04 -0.04 2.40 1.74 3n9uB1 GLN 137 HG3 -0.44 -0.01 0.05 -0.04 2.39 1.95 3n9uB1 GLN 137 HE21 0.06 0.12 0.16 -0.04 6.97 7.27 3n9uB1 GLN 137 HE22 -0.16 0.09 0.12 -0.04 7.69 7.71 3n9uB1 ASP 138 H -0.45 0.18 0.04 -0.55 8.40 7.63 3n9uB1 ASP 138 HA -0.22 0.15 0.77 -0.75 4.63 4.57 3n9uB1 ASP 138 HB2 -0.15 0.04 -0.00 -0.04 2.71 2.55 3n9uB1 ASP 138 HB3 -0.17 -0.04 0.18 -0.04 2.70 2.63 3n9uB1 TRP 139 H -0.14 0.19 -0.06 -0.55 7.97 7.42 3n9uB1 TRP 139 HA 0.01 0.15 0.61 -0.75 4.62 4.63 3n9uB1 TRP 139 HB2 -0.02 -0.04 0.03 -0.04 3.23 3.15 3n9uB1 TRP 139 HB3 -0.02 0.02 -0.10 -0.04 3.23 3.09 3n9uB1 TRP 139 HD1 -0.02 -0.02 0.01 -0.04 7.22 7.16 3n9uB1 TRP 139 HE1 -0.00 0.03 -0.08 -0.04 10.20 10.11 3n9uB1 TRP 139 HE3 0.04 0.05 -0.14 -0.04 7.59 7.49 3n9uB1 TRP 139 HZ2 0.05 0.08 -0.33 -0.04 7.44 7.20 3n9uB1 TRP 139 HZ3 0.17 0.02 -0.13 -0.04 7.13 7.16 3n9uB1 TRP 139 HH2 0.24 0.06 -0.13 -0.04 7.19 7.33 3n9uB1 VAL 140 H 0.21 0.46 0.19 -0.55 8.24 8.55 3n9uB1 VAL 140 HA 0.09 0.15 0.91 -0.75 4.13 4.51 3n9uB1 VAL 140 HB 0.09 0.12 0.16 -0.04 2.12 2.44 3n9uB1 VAL 140 HG13 0.06 -0.03 -0.13 -0.04 0.97 0.82 3n9uB1 VAL 140 HG23 0.05 0.02 -0.17 -0.04 0.95 0.81 3n9uB1 ILE 141 H 0.04 0.23 -0.02 -0.55 8.25 7.96 3n9uB1 ILE 141 HA 0.04 0.29 0.94 -0.75 4.18 4.70 3n9uB1 ILE 141 HB -0.11 -0.04 0.12 -0.04 1.89 1.82 3n9uB1 ILE 141 HG12 -0.02 0.09 -0.29 -0.04 1.49 1.23 3n9uB1 ILE 141 HG13 0.05 -0.09 -0.57 -0.04 1.21 0.55 3n9uB1 ILE 141 HG23 -0.29 0.01 -0.12 -0.04 0.93 0.50 3n9uB1 ILE 141 HD13 -0.18 0.01 -0.17 -0.04 0.88 0.50 3n9uB1 ASP 142 H 0.07 0.22 0.06 -0.55 8.40 8.21 3n9uB1 ASP 142 HA 0.08 0.23 1.03 -0.75 4.63 5.22 3n9uB1 ASP 142 HB2 0.07 0.03 0.04 -0.04 2.71 2.81 3n9uB1 ASP 142 HB3 0.07 0.02 0.19 -0.04 2.70 2.94 3n9uB1 ASP 143 H 0.20 0.19 -0.01 -0.55 8.40 8.23 3n9uB1 ASP 143 HA 0.17 0.20 0.94 -0.75 4.63 5.17 3n9uB1 ASP 143 HB2 0.11 -0.08 0.10 -0.04 2.71 2.79 3n9uB1 ASP 143 HB3 0.29 0.13 -0.11 -0.04 2.70 2.98 3n9uB1 CYS 144 H 0.11 0.16 0.12 -0.55 8.50 8.34 3n9uB1 CYS 144 HA -0.36 0.13 0.78 -0.75 4.58 4.38 3n9uB1 CYS 144 HB2 -0.18 -0.05 0.07 -0.04 2.97 2.77 3n9uB1 CYS 144 HB3 -0.04 0.00 0.12 -0.04 2.97 3.02 3n9uB1 ILE 145 H -0.10 0.56 0.31 -0.55 8.25 8.47 3n9uB1 ILE 145 HA 0.09 0.32 1.18 -0.75 4.18 5.01 3n9uB1 ILE 145 HB 0.16 0.09 0.05 -0.04 1.89 2.15 3n9uB1 ILE 145 HG12 0.03 -0.05 -0.32 -0.04 1.49 1.10 3n9uB1 ILE 145 HG13 0.07 -0.00 -0.30 -0.04 1.21 0.94 3n9uB1 ILE 145 HG23 0.25 -0.01 -0.19 -0.04 0.93 0.94 3n9uB1 ILE 145 HD13 0.09 -0.01 -0.21 -0.04 0.88 0.71 3n9uB1 GLY 146 H -0.08 0.30 0.24 -0.55 8.43 8.34 3n9uB1 GLY 146 HA2 -0.02 0.10 0.35 -0.51 4.01 3.92 3n9uB1 GLY 146 HA3 0.05 0.08 0.39 -0.51 4.01 4.02 3n9uB1 ASN 147 H -0.17 0.33 0.20 -0.55 8.53 8.35 3n9uB1 ASN 147 HA -0.20 0.24 0.94 -0.75 4.76 4.99 3n9uB1 ASN 147 HB2 -0.23 0.01 0.06 -0.04 2.88 2.67 3n9uB1 ASN 147 HB3 -1.29 0.04 -0.03 -0.04 2.79 1.48 3n9uB1 ASN 147 HD21 0.02 -0.01 -0.12 -0.04 7.03 6.88 3n9uB1 ASN 147 HD22 0.05 0.02 -0.11 -0.04 7.74 7.65 3n9uB1 TRP 148 H -0.17 0.77 0.33 -0.55 7.97 8.36 3n9uB1 TRP 148 HA -0.05 0.28 0.77 -0.75 4.62 4.86 3n9uB1 TRP 148 HB2 -0.14 -0.05 -0.01 -0.04 3.23 2.99 3n9uB1 TRP 148 HB3 -0.08 -0.02 -0.10 -0.04 3.23 2.99 3n9uB1 TRP 148 HD1 -0.12 -0.05 -0.45 -0.04 7.22 6.57 3n9uB1 TRP 148 HE1 -0.03 0.02 -0.16 -0.04 10.20 9.99 3n9uB1 TRP 148 HE3 -0.09 -0.04 -0.48 -0.04 7.59 6.93 3n9uB1 TRP 148 HZ2 0.01 0.03 -0.05 -0.04 7.44 7.39 3n9uB1 TRP 148 HZ3 -0.08 0.11 -0.09 -0.04 7.13 7.03 3n9uB1 TRP 148 HH2 0.01 0.02 -0.09 -0.04 7.19 7.08 3n9uB1 TRP 149 H 0.36 0.67 0.39 -0.55 7.97 8.85 3n9uB1 TRP 149 HA 0.13 0.27 1.06 -0.75 4.62 5.33 3n9uB1 TRP 149 HB2 -0.00 0.12 -0.01 -0.04 3.23 3.29 3n9uB1 TRP 149 HB3 0.02 -0.02 -0.07 -0.04 3.23 3.13 3n9uB1 TRP 149 HD1 0.01 0.07 -0.06 -0.04 7.22 7.19 3n9uB1 TRP 149 HE1 -0.40 0.00 -0.08 -0.04 10.20 9.68 3n9uB1 TRP 149 HE3 -0.11 0.09 -0.39 -0.04 7.59 7.14 3n9uB1 TRP 149 HZ2 -0.36 0.00 -0.08 -0.04 7.44 6.96 3n9uB1 TRP 149 HZ3 -0.11 0.22 -0.28 -0.04 7.13 6.91 3n9uB1 TRP 149 HH2 -0.09 0.00 -0.08 -0.04 7.19 6.99 3n9uB1 ARG 150 H 0.22 0.59 0.31 -0.55 8.46 9.04 3n9uB1 ARG 150 HA 0.12 0.35 1.03 -0.75 4.34 5.08 3n9uB1 ARG 150 HB2 0.11 -0.05 0.02 -0.04 1.90 1.94 3n9uB1 ARG 150 HB3 0.09 -0.16 0.22 -0.04 1.80 1.92 3n9uB1 ARG 150 HG2 0.02 0.05 0.09 -0.04 1.67 1.79 3n9uB1 ARG 150 HG3 0.08 0.23 0.02 -0.04 1.67 1.96 3n9uB1 ARG 150 HD2 0.16 -0.10 -0.03 -0.04 3.22 3.21 3n9uB1 ARG 150 HD3 0.30 0.02 0.03 -0.04 3.22 3.53 3n9uB1 PRO 151 HA -0.03 0.03 0.50 -0.51 4.44 4.43 3n9uB1 PRO 151 HB2 -0.04 -0.00 -0.03 -0.04 2.28 2.17 3n9uB1 PRO 151 HB3 -0.03 0.02 0.10 -0.04 2.02 2.06 3n9uB1 PRO 151 HG2 0.15 -0.01 0.07 -0.04 2.03 2.20 3n9uB1 PRO 151 HG3 0.27 0.01 0.05 -0.04 2.03 2.32 3n9uB1 PRO 151 HD2 0.15 0.42 0.31 -0.04 3.68 4.52 3n9uB1 PRO 151 HD3 0.30 0.22 0.15 -0.04 3.65 4.28 3n9uB1 ASN 152 H -0.06 0.21 -0.07 -0.55 8.53 8.07 3n9uB1 ASN 152 HA -0.40 0.24 0.82 -0.75 4.76 4.67 3n9uB1 ASN 152 HB2 -0.08 0.00 -0.07 -0.04 2.88 2.69 3n9uB1 ASN 152 HB3 -0.11 -0.07 0.06 -0.04 2.79 2.62 3n9uB1 ASN 152 HD21 0.06 0.01 -0.12 -0.04 7.03 6.94 3n9uB1 ASN 152 HD22 0.03 0.01 -0.08 -0.04 7.74 7.66 3n9uB1 PHE 153 H -0.18 0.16 0.06 -0.55 8.34 7.82 3n9uB1 PHE 153 HA 0.00 0.17 0.61 -0.75 4.62 4.65 3n9uB1 PHE 153 HB2 -0.09 -0.03 0.20 -0.04 3.15 3.20 3n9uB1 PHE 153 HB3 0.03 0.01 0.18 -0.04 3.06 3.24 3n9uB1 PHE 153 HD2 0.01 -0.02 -0.02 -0.04 7.28 7.21 3n9uB1 PHE 153 HE2 -0.10 0.07 -0.09 -0.04 7.38 7.21 3n9uB1 PHE 153 HZ -0.61 0.06 -0.02 -0.04 7.32 6.71 3n9uB1 GLU 154 H -0.19 0.68 -0.20 -0.55 8.60 8.34 3n9uB1 GLU 154 HA -0.95 0.14 0.79 -0.75 4.29 3.51 3n9uB1 GLU 154 HB2 -0.13 -0.05 -0.21 -0.04 2.09 1.65 3n9uB1 GLU 154 HB3 -0.15 0.05 -0.06 -0.04 1.99 1.79 3n9uB1 GLU 154 HG2 -0.20 0.07 -0.10 -0.04 2.34 2.06 3n9uB1 GLU 154 HG3 -0.14 -0.11 -0.45 -0.04 2.34 1.60 3n9uB1 PRO 155 HA 0.25 0.07 0.30 -0.51 4.44 4.55 3n9uB1 PRO 155 HB2 0.04 0.03 0.03 -0.04 2.28 2.34 3n9uB1 PRO 155 HB3 0.11 0.01 0.06 -0.04 2.02 2.16 3n9uB1 PRO 155 HG2 0.08 0.02 0.07 -0.04 2.03 2.16 3n9uB1 PRO 155 HG3 0.31 0.00 0.05 -0.04 2.03 2.35 3n9uB1 PRO 155 HD2 -0.08 0.11 0.16 -0.04 3.68 3.83 3n9uB1 PRO 155 HD3 -0.32 0.09 0.21 -0.04 3.65 3.59 3n9uB1 PRO 156 HA -0.12 0.01 0.43 -0.51 4.44 4.25 3n9uB1 PRO 156 HB2 0.06 -0.02 0.03 -0.04 2.28 2.31 3n9uB1 PRO 156 HB3 -0.11 0.04 0.04 -0.04 2.02 1.96 3n9uB1 PRO 156 HG2 0.06 0.01 0.01 -0.04 2.03 2.07 3n9uB1 PRO 156 HG3 0.02 0.04 0.02 -0.04 2.03 2.06 3n9uB1 PRO 156 HD2 -0.03 0.02 -0.16 -0.04 3.68 3.48 3n9uB1 PRO 156 HD3 -0.01 0.06 0.06 -0.04 3.65 3.72 3n9uB1 GLN 157 H -0.28 0.18 0.29 -0.55 8.47 8.11 3n9uB1 GLN 157 HA -0.03 0.35 0.92 -0.75 4.36 4.84 3n9uB1 GLN 157 HB2 -0.03 -0.08 0.08 -0.04 2.15 2.08 3n9uB1 GLN 157 HB3 0.23 -0.05 -0.04 -0.04 2.02 2.11 3n9uB1 GLN 157 HG2 0.08 -0.02 -0.23 -0.04 2.40 2.19 3n9uB1 GLN 157 HG3 0.02 0.18 -0.45 -0.04 2.39 2.10 3n9uB1 GLN 157 HE21 -0.10 -0.06 -0.05 -0.04 6.97 6.72 3n9uB1 GLN 157 HE22 -0.05 0.13 -0.00 -0.04 7.69 7.72 3n9uB1 TYR 158 H 0.19 0.58 0.43 -0.55 8.29 8.93 3n9uB1 TYR 158 HA 0.01 0.17 0.89 -0.75 4.56 4.88 3n9uB1 TYR 158 HB2 -0.42 0.21 0.16 -0.04 3.06 2.97 3n9uB1 TYR 158 HB3 -1.08 -0.02 0.12 -0.04 2.98 1.96 3n9uB1 TYR 158 HD2 -0.02 0.06 0.03 -0.04 7.15 7.17 3n9uB1 TYR 158 HE2 0.06 -0.01 -0.06 -0.04 6.85 6.80 3n9uB1 PRO 159 HA -0.70 0.34 0.79 -0.51 4.44 4.35 3n9uB1 PRO 159 HB2 -0.46 0.03 0.25 -0.04 2.28 2.05 3n9uB1 PRO 159 HB3 -1.78 0.01 0.14 -0.04 2.02 0.34 3n9uB1 PRO 159 HG2 -0.07 0.03 0.02 -0.04 2.03 1.97 3n9uB1 PRO 159 HG3 -0.41 0.03 0.08 -0.04 2.03 1.69 3n9uB1 PRO 159 HD2 -0.41 0.08 0.19 -0.04 3.68 3.50 3n9uB1 PRO 159 HD3 -0.42 0.12 0.21 -0.04 3.65 3.51 3n9uB1 TYR 160 H -0.38 0.22 -0.54 -0.55 8.29 7.04 3n9uB1 TYR 160 HA -0.10 0.12 0.48 -0.75 4.56 4.30 3n9uB1 TYR 160 HB2 -0.15 0.03 -0.02 -0.04 3.06 2.88 3n9uB1 TYR 160 HB3 -0.08 0.09 -0.04 -0.04 2.98 2.92 3n9uB1 TYR 160 HD2 -0.09 0.05 -0.48 -0.04 7.15 6.59 3n9uB1 TYR 160 HE2 -0.11 -0.01 -0.06 -0.04 6.85 6.62 3n9uB1 ILE 161 H -0.36 0.17 0.07 -0.55 8.25 7.58 3n9uB1 ILE 161 HA -0.21 0.16 0.78 -0.75 4.18 4.16 3n9uB1 ILE 161 HB -0.44 -0.04 0.11 -0.04 1.89 1.49 3n9uB1 ILE 161 HG12 -1.27 0.01 -0.09 -0.04 1.49 0.10 3n9uB1 ILE 161 HG13 -1.94 -0.11 -0.10 -0.04 1.21 -0.99 3n9uB1 ILE 161 HG23 -0.25 0.06 -0.08 -0.04 0.93 0.62 3n9uB1 ILE 161 HD13 -0.77 0.01 -0.04 -0.04 0.88 0.04 3n9uB1 PRO 162 HA 0.05 0.03 0.41 -0.51 4.44 4.42 3n9uB1 PRO 162 HB2 -0.28 -0.05 0.01 -0.04 2.28 1.91 3n9uB1 PRO 162 HB3 0.07 0.00 0.08 -0.04 2.02 2.13 3n9uB1 PRO 162 HG2 -0.09 0.03 0.06 -0.04 2.03 1.99 3n9uB1 PRO 162 HG3 -0.19 0.05 0.04 -0.04 2.03 1.88 3n9uB1 PRO 162 HD2 -0.08 0.07 0.20 -0.04 3.68 3.84 3n9uB1 PRO 162 HD3 -0.02 0.37 0.23 -0.04 3.65 4.19 3n9uB1 ALA 163 H 0.01 0.10 0.16 -0.55 8.40 8.13 3n9uB1 ALA 163 HA -0.07 0.19 0.19 -0.75 4.34 3.90 3n9uB1 ALA 163 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 3n9uB1 HIS 164 H 0.16 0.01 -0.34 -0.55 8.41 7.70 3n9uB1 HIS 164 HA -0.04 0.18 0.67 -0.75 4.63 4.69 3n9uB1 HIS 164 HB2 -0.03 0.02 0.10 -0.04 3.26 3.31 3n9uB1 HIS 164 HB3 -0.04 -0.03 0.01 -0.04 3.20 3.10 3n9uB1 HIS 164 HD2 -0.03 0.01 -0.11 -0.04 6.97 6.79 3n9uB1 HIS 164 HE1 -0.06 -0.00 -0.04 -0.04 7.75 7.60 3n9uB1 ILE 165 H -0.30 0.48 -0.39 -0.55 8.25 7.49 3n9uB1 ILE 165 HA -0.19 0.10 0.80 -0.75 4.18 4.14 3n9uB1 ILE 165 HB -0.27 0.11 0.09 -0.04 1.89 1.78 3n9uB1 ILE 165 HG12 -1.27 -0.17 -0.23 -0.04 1.49 -0.23 3n9uB1 ILE 165 HG13 -0.37 -0.04 -0.03 -0.04 1.21 0.73 3n9uB1 ILE 165 HG23 -0.13 0.00 -0.24 -0.04 0.93 0.52 3n9uB1 ILE 165 HD13 -0.20 0.07 -0.10 -0.04 0.88 0.61 3n9uB1 THR 166 H -0.06 0.17 0.07 -0.55 8.28 7.91 3n9uB1 THR 166 HA -0.07 0.20 0.78 -0.75 4.39 4.54 3n9uB1 THR 166 HB -0.02 -0.00 0.08 -0.04 4.32 4.34 3n9uB1 THR 166 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.09 3n9uB1 LYS 167 H -0.03 0.01 -0.11 -0.55 8.42 7.74 3n9uB1 LYS 167 HA 0.09 0.25 0.87 -0.75 4.32 4.78 3n9uB1 LYS 167 HB2 0.10 -0.06 0.15 -0.04 1.87 2.02 3n9uB1 LYS 167 HB3 0.36 0.07 0.06 -0.04 1.79 2.24 3n9uB1 LYS 167 HG2 0.06 -0.12 -0.29 -0.04 1.46 1.07 3n9uB1 LYS 167 HG3 0.14 -0.02 -0.03 -0.04 1.46 1.51 3n9uB1 LYS 167 HD2 0.15 0.01 0.00 -0.04 1.69 1.81 3n9uB1 LYS 167 HD3 0.08 0.18 0.01 -0.04 1.68 1.92 3n9uB1 LYS 167 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.90 3n9uB1 LYS 167 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.95 3n9uB1 PRO 168 HA -0.04 0.12 0.49 -0.51 4.44 4.50 3n9uB1 PRO 168 HB2 0.29 0.02 -0.16 -0.04 2.28 2.39 3n9uB1 PRO 168 HB3 0.10 -0.03 -0.07 -0.04 2.02 1.98 3n9uB1 PRO 168 HG2 0.19 0.01 -0.08 -0.04 2.03 2.10 3n9uB1 PRO 168 HG3 -0.13 0.03 -0.07 -0.04 2.03 1.82 3n9uB1 PRO 168 HD2 0.08 0.10 0.03 -0.04 3.68 3.85 3n9uB1 PRO 168 HD3 -0.04 0.18 -0.40 -0.04 3.65 3.35 3n9uB1 LYS 169 H -0.07 0.65 0.32 -0.55 8.42 8.77 3n9uB1 LYS 169 HA -0.06 0.13 0.45 -0.75 4.32 4.08 3n9uB1 LYS 169 HB2 -0.25 0.09 -0.09 -0.04 1.87 1.58 3n9uB1 LYS 169 HB3 -0.40 -0.07 -0.03 -0.04 1.79 1.25 3n9uB1 LYS 169 HG2 -0.56 0.17 -0.31 -0.04 1.46 0.71 3n9uB1 LYS 169 HG3 -1.71 -0.20 -0.28 -0.04 1.46 -0.77 3n9uB1 LYS 169 HD2 -1.70 -0.07 -0.08 -0.04 1.69 -0.20 3n9uB1 LYS 169 HD3 -0.77 0.10 -0.36 -0.04 1.68 0.61 3n9uB1 LYS 169 HE2 -0.76 -0.17 0.02 -0.04 2.99 2.05 3n9uB1 LYS 169 HE3 -0.61 -0.05 0.00 -0.04 2.99 2.29 3n9uB1 GLU 170 H 0.14 0.26 0.14 -0.55 8.60 8.59 3n9uB1 GLU 170 HA 0.17 0.27 0.75 -0.75 4.29 4.72 3n9uB1 GLU 170 HB2 0.13 0.05 -0.15 -0.04 2.09 2.08 3n9uB1 GLU 170 HB3 0.11 -0.08 0.02 -0.04 1.99 2.00 3n9uB1 GLU 170 HG2 0.05 -0.03 -0.40 -0.04 2.34 1.91 3n9uB1 GLU 170 HG3 0.08 0.02 -0.14 -0.04 2.34 2.25 3n9uB1 HIS 171 H 0.15 0.83 0.26 -0.55 8.41 9.11 3n9uB1 HIS 171 HA -0.38 0.18 0.88 -0.75 4.63 4.56 3n9uB1 HIS 171 HB2 0.17 0.02 -0.03 -0.04 3.26 3.38 3n9uB1 HIS 171 HB3 0.04 0.04 0.16 -0.04 3.20 3.39 3n9uB1 HIS 171 HD2 -1.05 0.11 -0.10 -0.04 6.97 5.89 3n9uB1 HIS 171 HE1 0.03 -0.03 -0.07 -0.04 7.75 7.64 3n9uB1 LYS 172 H -0.18 0.86 0.28 -0.55 8.42 8.83 3n9uB1 LYS 172 HA -0.18 0.16 0.92 -0.75 4.32 4.47 3n9uB1 LYS 172 HB2 -0.04 -0.03 -0.09 -0.04 1.87 1.67 3n9uB1 LYS 172 HB3 -0.00 -0.01 0.10 -0.04 1.79 1.84 3n9uB1 LYS 172 HG2 -0.06 -0.01 -0.40 -0.04 1.46 0.94 3n9uB1 LYS 172 HG3 -0.08 -0.02 -0.23 -0.04 1.46 1.09 3n9uB1 LYS 172 HD2 -0.11 -0.02 -0.15 -0.04 1.69 1.37 3n9uB1 LYS 172 HD3 -0.15 -0.01 -0.19 -0.04 1.68 1.30 3n9uB1 LYS 172 HE2 -0.07 0.01 -0.16 -0.04 2.99 2.73 3n9uB1 LYS 172 HE3 -0.04 -0.01 -0.15 -0.04 2.99 2.75 3n9uB1 LYS 173 H -0.23 0.68 0.31 -0.55 8.42 8.63 3n9uB1 LYS 173 HA -0.24 0.20 1.04 -0.75 4.32 4.57 3n9uB1 LYS 173 HB2 -0.49 -0.00 -0.01 -0.04 1.87 1.33 3n9uB1 LYS 173 HB3 -0.15 -0.03 0.16 -0.04 1.79 1.73 3n9uB1 LYS 173 HG2 -0.91 -0.02 -0.13 -0.04 1.46 0.35 3n9uB1 LYS 173 HG3 -0.32 0.10 0.09 -0.04 1.46 1.29 3n9uB1 LYS 173 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 3n9uB1 LYS 173 HD3 0.06 -0.07 -0.04 -0.04 1.68 1.59 3n9uB1 LYS 173 HE2 -0.27 -0.03 -0.05 -0.04 2.99 2.59 3n9uB1 LYS 173 HE3 -0.10 0.04 -0.04 -0.04 2.99 2.86 3n9uB1 LEU 174 H -0.18 0.68 0.31 -0.55 8.37 8.63 3n9uB1 LEU 174 HA -0.04 0.23 0.93 -0.75 4.35 4.71 3n9uB1 LEU 174 HB2 -0.02 -0.11 0.05 -0.04 1.64 1.52 3n9uB1 LEU 174 HB3 -0.01 0.06 -0.10 -0.04 1.64 1.55 3n9uB1 LEU 174 HG 0.09 0.01 -0.30 -0.04 1.64 1.40 3n9uB1 LEU 174 HD13 0.13 -0.00 -0.23 -0.04 0.93 0.78 3n9uB1 LEU 174 HD23 -0.06 0.00 -0.30 -0.04 0.89 0.50 3n9uB1 PHE 175 H 0.14 0.68 0.39 -0.55 8.34 8.99 3n9uB1 PHE 175 HA 0.02 0.17 1.11 -0.75 4.62 5.17 3n9uB1 PHE 175 HB2 -0.05 -0.01 -0.02 -0.04 3.15 3.04 3n9uB1 PHE 175 HB3 -0.01 0.08 -0.08 -0.04 3.06 3.01 3n9uB1 PHE 175 HD2 -0.02 0.04 -0.25 -0.04 7.28 7.01 3n9uB1 PHE 175 HE2 -0.02 0.00 -0.14 -0.04 7.38 7.17 3n9uB1 PHE 175 HZ -0.01 -0.05 -0.12 -0.04 7.32 7.09 3n9uB1 LEU 176 H 0.14 0.57 0.29 -0.55 8.37 8.82 3n9uB1 LEU 176 HA 0.01 0.17 0.84 -0.75 4.35 4.62 3n9uB1 LEU 176 HB2 -0.10 0.03 0.06 -0.04 1.64 1.58 3n9uB1 LEU 176 HB3 -0.05 -0.07 0.15 -0.04 1.64 1.63 3n9uB1 LEU 176 HG -0.11 -0.06 -0.23 -0.04 1.64 1.20 3n9uB1 LEU 176 HD13 -0.06 0.05 0.00 -0.04 0.93 0.89 3n9uB1 LEU 176 HD23 -0.81 0.00 -0.09 -0.04 0.89 -0.05 3n9uB1 VAL 177 H 0.01 0.75 0.27 -0.55 8.24 8.73 3n9uB1 VAL 177 HA 0.06 0.15 0.91 -0.75 4.13 4.50 3n9uB1 VAL 177 HB 0.02 -0.00 -0.01 -0.04 2.12 2.08 3n9uB1 VAL 177 HG13 0.20 -0.01 -0.25 -0.04 0.97 0.87 3n9uB1 VAL 177 HG23 -0.08 -0.01 -0.19 -0.04 0.95 0.63 3n9uB1 GLN 178 H 0.09 0.65 0.32 -0.55 8.47 8.98 3n9uB1 GLN 178 HA 0.09 0.07 0.61 -0.75 4.36 4.37 3n9uB1 GLN 178 HB2 0.09 -0.06 0.17 -0.04 2.15 2.31 3n9uB1 GLN 178 HB3 0.10 0.07 0.04 -0.04 2.02 2.20 3n9uB1 GLN 178 HG2 0.03 0.04 -0.01 -0.04 2.40 2.42 3n9uB1 GLN 178 HG3 0.04 -0.04 -0.03 -0.04 2.39 2.31 3n9uB1 GLN 178 HE21 0.05 0.03 -0.03 -0.04 6.97 6.99 3n9uB1 GLN 178 HE22 0.05 -0.15 -0.04 -0.04 7.69 7.50 3n9uB1 LEU 179 H 0.17 0.18 0.27 -0.55 8.37 8.44 3n9uB1 LEU 179 HA 0.18 0.06 0.69 -0.75 4.35 4.52 3n9uB1 LEU 179 HB2 0.27 0.04 0.08 -0.04 1.64 1.99 3n9uB1 LEU 179 HB3 0.24 0.07 0.00 -0.04 1.64 1.91 3n9uB1 LEU 179 HG 0.12 0.02 0.10 -0.04 1.64 1.84 3n9uB1 LEU 179 HD13 -0.12 0.01 -0.09 -0.04 0.93 0.69 3n9uB1 LEU 179 HD23 0.34 -0.02 -0.14 -0.04 0.89 1.03 3n9uB1 GLN 180 H 0.02 0.09 0.14 -0.55 8.47 8.17 3n9uB1 GLN 180 HA -0.06 0.05 0.58 -0.75 4.36 4.17 3n9uB1 GLN 180 HB2 -0.12 0.14 -0.06 -0.04 2.15 2.07 3n9uB1 GLN 180 HB3 -0.15 -0.10 0.15 -0.04 2.02 1.88 3n9uB1 GLN 180 HG2 -0.11 0.02 0.12 -0.04 2.40 2.39 3n9uB1 GLN 180 HG3 -0.15 0.04 0.17 -0.04 2.39 2.41 3n9uB1 GLN 180 HE21 -0.24 0.01 0.13 -0.04 6.97 6.82 3n9uB1 GLN 180 HE22 -0.24 0.04 0.10 -0.04 7.69 7.56 3n9uB1 GLU 181 H -0.32 0.07 0.15 -0.55 8.60 7.95 3n9uB1 GLU 181 HA -1.70 0.07 0.27 -0.75 4.29 2.18 3n9uB1 GLU 181 HB2 -0.54 -0.01 0.13 -0.04 2.09 1.63 3n9uB1 GLU 181 HB3 -0.33 -0.04 0.13 -0.04 1.99 1.71 3n9uB1 GLU 181 HG2 -0.32 0.05 -0.16 -0.04 2.34 1.87 3n9uB1 GLU 181 HG3 -0.48 -0.01 0.06 -0.04 2.34 1.87 3n9uB1 LYS 182 H -0.28 0.07 -0.11 -0.55 8.42 7.55 3n9uB1 LYS 182 HA -0.59 0.33 0.73 -0.75 4.32 4.04 3n9uB1 LYS 182 HB2 -0.23 -0.12 0.00 -0.04 1.87 1.48 3n9uB1 LYS 182 HB3 -0.26 0.08 0.09 -0.04 1.79 1.65 3n9uB1 LYS 182 HG2 -0.31 0.18 0.06 -0.04 1.46 1.35 3n9uB1 LYS 182 HG3 -0.27 -0.17 -0.36 -0.04 1.46 0.62 3n9uB1 LYS 182 HD2 -0.15 -0.07 -0.04 -0.04 1.69 1.38 3n9uB1 LYS 182 HD3 -0.16 0.04 -0.01 -0.04 1.68 1.51 3n9uB1 LYS 182 HE2 -0.10 -0.03 -0.02 -0.04 2.99 2.80 3n9uB1 LYS 182 HE3 -0.13 0.05 -0.00 -0.04 2.99 2.86 3n9uB1 ALA 183 H -0.25 0.43 0.25 -0.55 8.40 8.28 3n9uB1 ALA 183 HA -0.30 0.03 0.46 -0.75 4.34 3.78 3n9uB1 ALA 183 HB3 -0.45 0.04 -0.10 -0.04 1.41 0.86 3n9uB1 LEU 184 H -0.38 0.20 0.14 -0.55 8.37 7.78 3n9uB1 LEU 184 HA -0.38 0.23 0.84 -0.75 4.35 4.29 3n9uB1 LEU 184 HB2 -0.18 -0.01 -0.03 -0.04 1.64 1.38 3n9uB1 LEU 184 HB3 -0.20 -0.03 0.09 -0.04 1.64 1.46 3n9uB1 LEU 184 HG -0.10 0.01 -0.48 -0.04 1.64 1.04 3n9uB1 LEU 184 HD13 -0.08 0.03 -0.30 -0.04 0.93 0.54 3n9uB1 LEU 184 HD23 -0.07 -0.02 -0.09 -0.04 0.89 0.67 3n9uB1 PHE 185 H -0.28 0.67 0.32 -0.55 8.34 8.49 3n9uB1 PHE 185 HA -0.00 0.26 0.94 -0.75 4.62 5.06 3n9uB1 PHE 185 HB2 -0.02 -0.03 0.12 -0.04 3.15 3.18 3n9uB1 PHE 185 HB3 0.09 0.05 -0.05 -0.04 3.06 3.11 3n9uB1 PHE 185 HD2 -0.32 0.07 -0.07 -0.04 7.28 6.92 3n9uB1 PHE 185 HE2 -0.15 -0.02 -0.13 -0.04 7.38 7.04 3n9uB1 PHE 185 HZ -0.25 -0.00 -0.14 -0.04 7.32 6.89 3n9uB1 ALA 186 H 0.16 0.70 0.07 -0.55 8.40 8.78 3n9uB1 ALA 186 HA 0.11 -0.03 0.60 -0.75 4.34 4.27 3n9uB1 ALA 186 HB3 0.06 0.05 -0.21 -0.04 1.41 1.27 3n9uB1 VAL 187 H 0.12 0.54 0.10 -0.55 8.24 8.46 3n9uB1 VAL 187 HA 0.08 0.22 0.56 -0.75 4.13 4.24 3n9uB1 VAL 187 HB 0.12 0.03 0.16 -0.04 2.12 2.39 3n9uB1 VAL 187 HG13 0.09 0.02 -0.27 -0.04 0.97 0.78 3n9uB1 VAL 187 HG23 0.19 -0.01 -0.10 -0.04 0.95 0.99 3n9uB1 PRO 188 HA 0.03 0.12 0.33 -0.51 4.44 4.41 3n9uB1 PRO 188 HB2 0.21 -0.14 0.13 -0.04 2.28 2.45 3n9uB1 PRO 188 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 3n9uB1 PRO 188 HG2 0.00 -0.05 0.14 -0.04 2.03 2.08 3n9uB1 PRO 188 HG3 0.02 0.18 0.13 -0.04 2.03 2.31 3n9uB1 PRO 188 HD2 0.01 -0.04 0.19 -0.04 3.68 3.79 3n9uB1 PRO 188 HD3 0.02 0.60 0.36 -0.04 3.65 4.60 3n9uB1 LYS 189 H 0.01 0.47 0.10 -0.55 8.42 8.44 3n9uB1 LYS 189 HA 0.04 0.19 0.29 -0.75 4.32 4.08 3n9uB1 LYS 189 HB2 0.01 -0.04 0.14 -0.04 1.87 1.94 3n9uB1 LYS 189 HB3 0.02 0.05 0.18 -0.04 1.79 2.00 3n9uB1 LYS 189 HG2 -0.02 0.04 0.12 -0.04 1.46 1.56 3n9uB1 LYS 189 HG3 -0.03 -0.04 -0.15 -0.04 1.46 1.20 3n9uB1 LYS 189 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 3n9uB1 LYS 189 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 3n9uB1 LYS 189 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 3n9uB1 LYS 189 HE3 0.00 -0.00 -0.10 -0.04 2.99 2.85 3n9uB1 ASN 190 H -0.05 -0.04 -0.32 -0.55 8.53 7.57 3n9uB1 ASN 190 HA -0.08 0.11 0.74 -0.75 4.76 4.77 3n9uB1 ASN 190 HB2 -0.23 -0.01 0.13 -0.04 2.88 2.73 3n9uB1 ASN 190 HB3 -0.11 -0.04 0.08 -0.04 2.79 2.68 3n9uB1 ASN 190 HD21 -0.15 0.70 0.05 -0.04 7.03 7.59 3n9uB1 ASN 190 HD22 -0.19 -0.08 -0.02 -0.04 7.74 7.41 3n9uB1 TYR 191 H 0.12 0.64 -0.11 -0.55 8.29 8.39 3n9uB1 TYR 191 HA -0.01 0.23 1.03 -0.75 4.56 5.06 3n9uB1 TYR 191 HB2 -0.00 0.10 0.00 -0.04 3.06 3.12 3n9uB1 TYR 191 HB3 0.00 0.01 -0.05 -0.04 2.98 2.90 3n9uB1 TYR 191 HD2 -0.00 -0.01 -0.25 -0.04 7.15 6.85 3n9uB1 TYR 191 HE2 0.06 0.05 -0.10 -0.04 6.85 6.82 3n9uB1 LYS 192 H 0.12 0.57 0.33 -0.55 8.42 8.89 3n9uB1 LYS 192 HA 0.06 0.15 0.81 -0.75 4.32 4.58 3n9uB1 LYS 192 HB2 0.04 -0.02 0.09 -0.04 1.87 1.94 3n9uB1 LYS 192 HB3 0.03 0.04 -0.06 -0.04 1.79 1.76 3n9uB1 LYS 192 HG2 0.02 0.00 0.00 -0.04 1.46 1.44 3n9uB1 LYS 192 HG3 0.02 0.01 -0.19 -0.04 1.46 1.26 3n9uB1 LEU 193 H 0.01 0.19 0.11 -0.55 8.37 8.13 3n9uB1 LEU 193 HA 0.00 0.31 0.94 -0.75 4.35 4.85 3n9uB1 LEU 193 HB2 0.04 0.01 -0.03 -0.04 1.64 1.62 3n9uB1 LEU 193 HB3 -0.03 -0.03 0.11 -0.04 1.64 1.65 3n9uB1 LEU 193 HG -0.06 0.05 -0.10 -0.04 1.64 1.49 3n9uB1 LEU 193 HD13 0.07 -0.00 -0.12 -0.04 0.93 0.83 3n9uB1 LEU 193 HD23 -0.25 -0.01 -0.35 -0.04 0.89 0.23 3n9uB1 VAL 194 H 0.01 0.80 0.30 -0.55 8.24 8.79 3n9uB1 VAL 194 HA -0.08 0.15 0.83 -0.75 4.13 4.28 3n9uB1 VAL 194 HB 0.04 0.00 -0.08 -0.04 2.12 2.04 3n9uB1 VAL 194 HG13 0.09 0.00 -0.26 -0.04 0.97 0.77 3n9uB1 VAL 194 HG23 0.17 0.03 -0.13 -0.04 0.95 0.98 3n9uB1 ALA 195 H -0.06 0.18 0.04 -0.55 8.40 8.02 3n9uB1 ALA 195 HA -0.03 0.21 0.58 -0.75 4.34 4.34 3n9uB1 ALA 195 HB3 -0.04 -0.01 -0.04 -0.04 1.41 1.28 3n9uB1 ALA 196 H -0.08 0.78 0.16 -0.55 8.40 8.71 3n9uB1 ALA 196 HA -0.14 0.17 0.70 -0.75 4.34 4.31 3n9uB1 ALA 196 HB3 -0.30 0.01 -0.04 -0.04 1.41 1.04 3n9uB1 PRO 197 HA -0.88 0.29 0.61 -0.51 4.44 3.95 3n9uB1 PRO 197 HB2 -1.12 -0.11 0.03 -0.04 2.28 1.03 3n9uB1 PRO 197 HB3 -0.93 0.12 0.06 -0.04 2.02 1.22 3n9uB1 PRO 197 HG2 -1.23 -0.09 0.06 -0.04 2.03 0.73 3n9uB1 PRO 197 HG3 -0.41 0.08 0.06 -0.04 2.03 1.72 3n9uB1 PRO 197 HD2 -0.32 0.07 0.22 -0.04 3.68 3.61 3n9uB1 PRO 197 HD3 -0.16 0.27 0.21 -0.04 3.65 3.92 3n9uB1 LEU 198 H -0.29 0.41 0.23 -0.55 8.37 8.17 3n9uB1 LEU 198 HA -0.19 0.08 0.24 -0.75 4.35 3.73 3n9uB1 LEU 198 HB2 -0.03 0.00 0.15 -0.04 1.64 1.72 3n9uB1 LEU 198 HB3 -0.02 -0.04 0.06 -0.04 1.64 1.60 3n9uB1 LEU 198 HG -0.09 0.24 0.03 -0.04 1.64 1.79 3n9uB1 LEU 198 HD13 0.07 0.00 0.01 -0.04 0.93 0.96 3n9uB1 LEU 198 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.62 3n9uB1 PHE 199 H -0.24 0.09 -0.22 -0.55 8.34 7.42 3n9uB1 PHE 199 HA 0.03 0.07 0.32 -0.75 4.62 4.28 3n9uB1 PHE 199 HB2 0.01 0.05 0.04 -0.04 3.15 3.21 3n9uB1 PHE 199 HB3 -0.02 -0.00 0.06 -0.04 3.06 3.05 3n9uB1 PHE 199 HD2 -0.02 0.03 -0.19 -0.04 7.28 7.06 3n9uB1 PHE 199 HE2 -0.00 0.03 -0.03 -0.04 7.38 7.33 3n9uB1 PHE 199 HZ 0.01 0.01 -0.02 -0.04 7.32 7.29 3n9uB1 GLU 200 H -0.69 0.25 -0.38 -0.55 8.60 7.23 3n9uB1 GLU 200 HA 0.02 0.07 0.49 -0.75 4.29 4.12 3n9uB1 GLU 200 HB2 -0.28 -0.07 0.05 -0.04 2.09 1.75 3n9uB1 GLU 200 HB3 -0.44 0.19 0.06 -0.04 1.99 1.77 3n9uB1 GLU 200 HG2 -0.14 -0.03 -0.06 -0.04 2.34 2.07 3n9uB1 GLU 200 HG3 -0.25 0.03 -0.32 -0.04 2.34 1.76 3n9uB1 LEU 201 H -0.26 0.25 -0.27 -0.55 8.37 7.55 3n9uB1 LEU 201 HA -0.42 0.05 0.35 -0.75 4.35 3.58 3n9uB1 LEU 201 HB2 -0.16 0.06 0.04 -0.04 1.64 1.53 3n9uB1 LEU 201 HB3 -0.27 -0.01 -0.10 -0.04 1.64 1.22 3n9uB1 LEU 201 HG -0.41 0.12 -0.13 -0.04 1.64 1.18 3n9uB1 LEU 201 HD13 -0.26 -0.00 -0.11 -0.04 0.93 0.52 3n9uB1 LEU 201 HD23 -1.09 -0.02 -0.23 -0.04 0.89 -0.49 3n9uB1 TYR 202 H 0.09 0.29 -0.13 -0.55 8.29 7.99 3n9uB1 TYR 202 HA -0.00 0.05 0.26 -0.75 4.56 4.11 3n9uB1 TYR 202 HB2 0.02 -0.01 0.07 -0.04 3.06 3.09 3n9uB1 TYR 202 HB3 0.04 0.08 0.09 -0.04 2.98 3.16 3n9uB1 TYR 202 HD2 0.04 0.00 -0.04 -0.04 7.15 7.11 3n9uB1 TYR 202 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.81 3n9uB1 ASP 203 H -0.47 0.14 0.21 -0.55 8.40 7.73 3n9uB1 ASP 203 HA -0.28 -0.06 0.36 -0.75 4.63 3.90 3n9uB1 ASP 203 HB2 -0.90 -0.05 -0.02 -0.04 2.71 1.70 3n9uB1 ASP 203 HB3 -0.27 0.18 0.11 -0.04 2.70 2.68 3n9uB1 ASN 204 H -0.06 0.39 -0.17 -0.55 8.53 8.15 3n9uB1 ASN 204 HA 0.01 0.13 0.85 -0.75 4.76 5.00 3n9uB1 ASN 204 HB2 0.05 0.23 -0.32 -0.04 2.88 2.81 3n9uB1 ASN 204 HB3 0.16 0.06 0.12 -0.04 2.79 3.09 3n9uB1 ASN 204 HD21 0.10 -0.10 0.03 -0.04 7.03 7.01 3n9uB1 ASN 204 HD22 0.20 0.49 0.09 -0.04 7.74 8.48 3n9uB1 ALA 205 H -0.01 0.16 -0.20 -0.55 8.40 7.80 3n9uB1 ALA 205 HA 0.01 0.15 0.40 -0.75 4.34 4.15 3n9uB1 ALA 205 HB3 0.00 0.01 -0.06 -0.04 1.41 1.33 3n9uB1 PRO 206 HA -0.01 0.08 0.47 -0.51 4.44 4.47 3n9uB1 PRO 206 HB2 -0.01 0.05 0.01 -0.04 2.28 2.29 3n9uB1 PRO 206 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 3n9uB1 PRO 206 HG2 0.00 0.09 0.04 -0.04 2.03 2.12 3n9uB1 PRO 206 HG3 0.00 0.02 0.02 -0.04 2.03 2.03 3n9uB1 PRO 206 HD2 0.00 0.13 -0.00 -0.04 3.68 3.77 3n9uB1 PRO 206 HD3 -0.00 0.03 0.04 -0.04 3.65 3.68 3n9uB1 GLY 207 H -0.02 0.13 -0.28 -0.55 8.43 7.71 3n9uB1 GLY 207 HA2 -0.16 0.08 0.51 -0.51 4.01 3.94 3n9uB1 GLY 207 HA3 -0.26 0.04 0.27 -0.51 4.01 3.54 3n9uB1 TYR 208 H 0.03 0.33 -0.03 -0.55 8.29 8.07 3n9uB1 TYR 208 HA -0.03 0.24 0.94 -0.75 4.56 4.96 3n9uB1 TYR 208 HB2 -0.13 0.09 -0.04 -0.04 3.06 2.93 3n9uB1 TYR 208 HB3 -0.18 -0.15 -0.01 -0.04 2.98 2.60 3n9uB1 TYR 208 HD2 -0.35 0.05 -0.07 -0.04 7.15 6.74 3n9uB1 TYR 208 HE2 -0.91 0.04 -0.15 -0.04 6.85 5.79 3n9uB1 GLY 209 H -0.00 0.48 0.09 -0.55 8.43 8.45 3n9uB1 GLY 209 HA2 -0.04 0.13 0.41 -0.51 4.01 4.00 3n9uB1 GLY 209 HA3 -0.08 0.09 0.67 -0.51 4.01 4.18 3n9uB1 PRO 210 HA -0.03 0.06 0.27 -0.51 4.44 4.23 3n9uB1 PRO 210 HB2 -0.08 0.07 -0.05 -0.04 2.28 2.18 3n9uB1 PRO 210 HB3 0.03 0.03 0.10 -0.04 2.02 2.15 3n9uB1 PRO 210 HG2 -0.41 0.02 0.08 -0.04 2.03 1.68 3n9uB1 PRO 210 HG3 -0.11 0.10 0.11 -0.04 2.03 2.08 3n9uB1 PRO 210 HD2 -0.15 0.15 0.25 -0.04 3.68 3.89 3n9uB1 PRO 210 HD3 -0.07 0.15 0.19 -0.04 3.65 3.88 3n9uB1 ILE 211 H -0.45 0.14 -0.25 -0.55 8.25 7.14 3n9uB1 ILE 211 HA -0.93 0.13 0.36 -0.75 4.18 3.00 3n9uB1 ILE 211 HB -0.52 0.02 0.03 -0.04 1.89 1.38 3n9uB1 ILE 211 HG12 -3.21 0.03 -0.15 -0.04 1.49 -1.88 3n9uB1 ILE 211 HG13 -1.05 -0.03 -0.05 -0.04 1.21 0.04 3n9uB1 ILE 211 HG23 -0.52 0.01 -0.25 -0.04 0.93 0.13 3n9uB1 ILE 211 HD13 -0.61 0.01 -0.12 -0.04 0.88 0.13 3n9uB1 ILE 212 H -0.21 0.20 -0.13 -0.55 8.25 7.56 3n9uB1 ILE 212 HA -0.13 0.06 0.33 -0.75 4.18 3.69 3n9uB1 ILE 212 HB -0.05 0.25 0.01 -0.04 1.89 2.06 3n9uB1 ILE 212 HG12 -0.12 -0.02 -0.11 -0.04 1.49 1.20 3n9uB1 ILE 212 HG13 -0.16 -0.12 -0.04 -0.04 1.21 0.85 3n9uB1 ILE 212 HG23 -0.22 0.00 -0.18 -0.04 0.93 0.50 3n9uB1 ILE 212 HD13 -0.05 0.04 -0.16 -0.04 0.88 0.67 3n9uB1 SER 213 H -0.07 0.43 -0.42 -0.55 8.46 7.86 3n9uB1 SER 213 HA -0.08 0.17 0.23 -0.75 4.49 4.06 3n9uB1 SER 213 HB2 -0.02 -0.18 -0.07 -0.04 3.95 3.63 3n9uB1 SER 213 HB3 0.02 0.13 -0.30 -0.04 3.93 3.74 3n9uB1 SER 214 H 0.02 0.28 -0.71 -0.55 8.46 7.50 3n9uB1 SER 214 HA 0.12 0.00 0.60 -0.75 4.49 4.46 3n9uB1 SER 214 HB2 0.25 0.00 0.03 -0.04 3.95 4.19 3n9uB1 SER 214 HB3 0.25 -0.10 0.07 -0.04 3.93 4.11 3n9uB1 LEU 215 H 0.01 0.49 -0.36 -0.55 8.37 7.96 3n9uB1 LEU 215 HA 0.08 0.03 0.29 -0.75 4.35 3.99 3n9uB1 LEU 215 HB2 -0.05 0.16 0.02 -0.04 1.64 1.73 3n9uB1 LEU 215 HB3 0.01 -0.05 -0.12 -0.04 1.64 1.44 3n9uB1 LEU 215 HG -0.04 0.09 0.05 -0.04 1.64 1.70 3n9uB1 LEU 215 HD13 -0.09 -0.00 -0.07 -0.04 0.93 0.73 3n9uB1 LEU 215 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.71 3n9uB1 PRO 216 HA 0.07 0.08 0.45 -0.51 4.44 4.53 3n9uB1 PRO 216 HB2 0.18 -0.03 0.03 -0.04 2.28 2.43 3n9uB1 PRO 216 HB3 0.05 0.02 0.02 -0.04 2.02 2.08 3n9uB1 PRO 216 HG2 0.13 0.05 -0.02 -0.04 2.03 2.16 3n9uB1 PRO 216 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 3n9uB1 PRO 216 HD2 0.09 0.18 -0.38 -0.04 3.68 3.52 3n9uB1 PRO 216 HD3 -0.02 0.18 -0.08 -0.04 3.65 3.69 3n9uB1 GLN 217 H 0.15 0.14 -0.23 -0.55 8.47 7.98 3n9uB1 GLN 217 HA 0.08 0.03 0.37 -0.75 4.36 4.08 3n9uB1 GLN 217 HB2 0.13 0.16 0.17 -0.04 2.15 2.57 3n9uB1 GLN 217 HB3 0.09 0.01 0.03 -0.04 2.02 2.11 3n9uB1 GLN 217 HG2 0.15 0.00 0.05 -0.04 2.40 2.56 3n9uB1 GLN 217 HG3 0.16 -0.01 0.04 -0.04 2.39 2.54 3n9uB1 GLN 217 HE21 0.11 -0.03 0.06 -0.04 6.97 7.07 3n9uB1 GLN 217 HE22 0.19 0.01 0.04 -0.04 7.69 7.89 3n9uB1 LEU 218 H 0.12 0.44 -0.12 -0.55 8.37 8.26 3n9uB1 LEU 218 HA 0.07 0.05 0.37 -0.75 4.35 4.09 3n9uB1 LEU 218 HB2 0.13 0.00 0.02 -0.04 1.64 1.75 3n9uB1 LEU 218 HB3 0.13 0.03 0.03 -0.04 1.64 1.79 3n9uB1 LEU 218 HG 0.16 0.13 -0.06 -0.04 1.64 1.82 3n9uB1 LEU 218 HD13 0.21 -0.02 -0.21 -0.04 0.93 0.87 3n9uB1 LEU 218 HD23 0.09 0.04 0.03 -0.04 0.89 1.01 3n9uB1 LEU 219 H 0.15 0.50 -0.31 -0.55 8.37 8.15 3n9uB1 LEU 219 HA 0.49 0.09 0.77 -0.75 4.35 4.94 3n9uB1 LEU 219 HB2 0.22 0.10 0.08 -0.04 1.64 1.99 3n9uB1 LEU 219 HB3 0.47 -0.08 0.05 -0.04 1.64 2.05 3n9uB1 LEU 219 HG 0.15 0.07 -0.11 -0.04 1.64 1.72 3n9uB1 LEU 219 HD13 0.07 -0.03 -0.17 -0.04 0.93 0.76 3n9uB1 LEU 219 HD23 0.21 -0.00 -0.11 -0.04 0.89 0.95 3n9uB1 SER 220 H 0.09 0.41 -0.21 -0.55 8.46 8.20 3n9uB1 SER 220 HA 0.10 0.01 0.17 -0.75 4.49 4.02 3n9uB1 SER 220 HB2 0.02 -0.08 0.08 -0.04 3.95 3.93 3n9uB1 SER 220 HB3 0.04 0.03 0.13 -0.04 3.93 4.10 3n9uB1 ARG 221 H -0.12 0.14 -0.33 -0.55 8.46 7.60 3n9uB1 ARG 221 HA -0.14 0.05 0.44 -0.75 4.34 3.94 3n9uB1 ARG 221 HB2 -0.27 -0.01 0.09 -0.04 1.90 1.66 3n9uB1 ARG 221 HB3 -0.19 -0.03 0.07 -0.04 1.80 1.60 3n9uB1 ARG 221 HG2 -0.63 0.07 -0.08 -0.04 1.67 0.98 3n9uB1 ARG 221 HG3 -1.10 -0.03 -0.25 -0.04 1.67 0.24 3n9uB1 ARG 221 HD2 -0.31 -0.02 -0.01 -0.04 3.22 2.84 3n9uB1 ARG 221 HD3 -0.22 -0.02 0.02 -0.04 3.22 2.96 3n9uB1 PHE 222 H -0.15 0.47 -0.34 -0.55 8.34 7.77 3n9uB1 PHE 222 HA -0.25 0.13 0.48 -0.75 4.62 4.22 3n9uB1 PHE 222 HB2 -1.03 0.10 0.07 -0.04 3.15 2.25 3n9uB1 PHE 222 HB3 -0.84 -0.07 -0.12 -0.04 3.06 1.99 3n9uB1 PHE 222 HD2 -0.10 0.09 -0.03 -0.04 7.28 7.20 3n9uB1 PHE 222 HE2 0.00 0.03 -0.05 -0.04 7.38 7.31 3n9uB1 PHE 222 HZ 0.01 -0.02 -0.12 -0.04 7.32 7.15 3n9uB1 ASN 223 H -0.09 0.72 0.33 -0.55 8.53 8.95 3n9uB1 ASN 223 HA -0.08 0.14 0.86 -0.75 4.76 4.92 3n9uB1 ASN 223 HB2 -0.04 0.04 0.03 -0.04 2.88 2.87 3n9uB1 ASN 223 HB3 -0.03 -0.06 0.05 -0.04 2.79 2.71 3n9uB1 ASN 223 HD21 0.01 -0.03 -0.10 -0.04 7.03 6.87 3n9uB1 ASN 223 HD22 -0.00 -0.04 -0.08 -0.04 7.74 7.58 3n9uB1 PHE 224 H -0.03 0.26 0.06 -0.55 8.34 8.08 3n9uB1 PHE 224 HA -0.13 0.21 0.57 -0.75 4.62 4.51 3n9uB1 PHE 224 HB2 -0.23 0.00 0.06 -0.04 3.15 2.94 3n9uB1 PHE 224 HB3 -0.57 -0.03 -0.16 -0.04 3.06 2.26 3n9uB1 PHE 224 HD2 -0.05 0.03 -0.08 -0.04 7.28 7.14 3n9uB1 PHE 224 HE2 -0.06 -0.00 -0.09 -0.04 7.38 7.18 3n9uB1 PHE 224 HZ -0.02 -0.03 -0.05 -0.04 7.32 7.18 3n9uB1 ILE 225 H -0.05 0.66 0.39 -0.55 8.25 8.70 3n9uB1 ILE 225 HA -0.03 0.12 0.81 -0.75 4.18 4.33 3n9uB1 ILE 225 HB -0.08 -0.06 0.16 -0.04 1.89 1.87 3n9uB1 ILE 225 HG12 -0.01 0.07 -0.13 -0.04 1.49 1.37 3n9uB1 ILE 225 HG13 -0.01 -0.02 -0.09 -0.04 1.21 1.04 3n9uB1 ILE 225 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.65 3n9uB1 ILE 225 HD13 0.01 0.03 -0.17 -0.04 0.88 0.71 3n9uB1 TYR 226 H 0.10 0.19 0.04 -0.55 8.29 8.07 3n9uB1 TYR 226 HA -0.37 0.13 0.52 -0.75 4.56 4.09 3n9uB1 TYR 226 HB2 -0.22 -0.02 0.16 -0.04 3.06 2.95 3n9uB1 TYR 226 HB3 -0.78 -0.01 -0.03 -0.04 2.98 2.12 3n9uB1 TYR 226 HD2 -0.33 -0.04 -0.12 -0.04 7.15 6.62 3n9uB1 TYR 226 HE2 0.01 -0.01 -0.21 -0.04 6.85 6.60 3n9uB1 ASN 227 H -0.09 0.70 0.19 -0.55 8.53 8.78 3n9uB1 ASN 227 HA 0.04 0.08 0.24 -0.75 4.76 4.37 3n9uB1 ASN 227 HB2 -0.23 0.16 0.18 -0.04 2.88 2.95 3n9uB1 ASN 227 HB3 0.09 -0.04 0.08 -0.04 2.79 2.88 3n9uB1 ASN 227 HD21 -0.22 -0.11 0.00 -0.04 7.03 6.66 3n9uB1 ASN 227 HD22 -0.52 0.42 0.11 -0.04 7.74 7.71