============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 1 0.840 63.838 14.340 85.714 -99.200 -91.000 PHE 9 1.000 67.605 29.006 77.850 -99.200 -91.000 TYR 14 0.840 66.583 24.217 65.093 -99.200 -91.000 PHE 18 1.000 64.430 28.882 60.844 -99.200 -91.000 TYR 31 0.840 76.757 43.673 52.208 -99.200 -91.000 PHE 32 1.000 76.421 37.541 47.025 -99.200 -91.000 TYR 40 0.840 78.755 34.068 45.087 -99.200 -91.000 HIS 47 0.900 84.678 26.075 44.583 -99.200 -91.000 TYR 80 0.840 72.233 34.365 35.530 -99.200 -91.000 HIS 88 0.900 81.848 9.801 32.576 -99.200 -91.000 PHE 114 1.000 77.112 39.129 53.108 -99.200 -91.000 PHE 118 1.000 82.298 35.559 59.017 -99.200 -91.000 HIS 119 0.900 82.156 44.635 62.142 -99.200 -91.000 PHE 121 1.000 82.647 36.225 64.364 -99.200 -91.000 TRP 130 1.040 85.385 25.991 58.635 -99.200 -91.000 TRP6 130 1.020 87.603 25.971 57.789 -99.200 -91.000 TYR 136 0.840 77.252 18.894 56.601 -99.200 -91.000 PHE 138 1.000 72.095 15.593 62.806 -99.200 -91.000 PHE 146 1.000 81.258 25.439 48.641 -99.200 -91.000 PHE 160 1.000 89.059 40.861 53.808 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nqoB1 TYR 3 HA 0.00 -0.04 0.17 -0.75 4.56 3.94 3nqoB1 TYR 3 HB2 -0.00 0.04 0.01 -0.04 3.06 3.08 3nqoB1 TYR 3 HB3 0.00 -0.05 0.15 -0.04 2.98 3.04 3nqoB1 TYR 3 HD2 0.00 -0.02 0.04 -0.04 7.15 7.13 3nqoB1 TYR 3 HE2 0.00 0.02 0.02 -0.04 6.85 6.85 3nqoB1 SER 4 H 0.02 0.25 0.13 -0.55 8.46 8.32 3nqoB1 SER 4 HA 0.05 0.09 0.39 -0.75 4.49 4.27 3nqoB1 SER 4 HB2 0.01 0.02 0.03 -0.04 3.95 3.97 3nqoB1 SER 4 HB3 0.02 0.05 0.10 -0.04 3.93 4.06 3nqoB1 ASN 5 H 0.02 0.12 -0.06 -0.55 8.53 8.06 3nqoB1 ASN 5 HA 0.02 0.10 0.48 -0.75 4.76 4.61 3nqoB1 ASN 5 HB2 0.01 -0.03 0.07 -0.04 2.88 2.90 3nqoB1 ASN 5 HB3 0.02 0.07 -0.03 -0.04 2.79 2.81 3nqoB1 GLU 6 H 0.07 0.08 -0.28 -0.55 8.60 7.92 3nqoB1 GLU 6 HA 0.05 0.06 0.41 -0.75 4.29 4.07 3nqoB1 GLU 6 HB2 0.16 0.11 0.12 -0.04 2.09 2.44 3nqoB1 GLU 6 HB3 0.08 0.04 -0.00 -0.04 1.99 2.06 3nqoB1 GLU 6 HG2 0.15 0.04 0.03 -0.04 2.34 2.51 3nqoB1 GLU 6 HG3 0.07 0.03 0.03 -0.04 2.34 2.42 3nqoB1 LEU 7 H 0.08 0.57 -0.04 -0.55 8.37 8.43 3nqoB1 LEU 7 HA 0.05 0.03 0.47 -0.75 4.35 4.15 3nqoB1 LEU 7 HB2 0.04 0.05 0.18 -0.04 1.64 1.88 3nqoB1 LEU 7 HB3 0.03 -0.02 -0.00 -0.04 1.64 1.60 3nqoB1 LEU 7 HG 0.05 0.02 0.05 -0.04 1.64 1.72 3nqoB1 LEU 7 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 3nqoB1 LEU 7 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 3nqoB1 LYS 8 H 0.05 0.58 -0.12 -0.55 8.42 8.37 3nqoB1 LYS 8 HA 0.09 0.02 0.48 -0.75 4.32 4.15 3nqoB1 LYS 8 HB2 0.04 0.06 0.13 -0.04 1.87 2.06 3nqoB1 LYS 8 HB3 0.05 -0.03 0.04 -0.04 1.79 1.80 3nqoB1 GLU 9 H 0.06 0.54 -0.09 -0.55 8.60 8.56 3nqoB1 GLU 9 HA 0.06 0.02 0.62 -0.75 4.29 4.24 3nqoB1 GLU 9 HB2 0.04 0.05 0.20 -0.04 2.09 2.34 3nqoB1 GLU 9 HB3 0.03 -0.01 0.04 -0.04 1.99 2.01 3nqoB1 GLU 9 HG2 0.04 -0.03 0.05 -0.04 2.34 2.35 3nqoB1 GLU 9 HG3 0.04 0.10 0.07 -0.04 2.34 2.51 3nqoB1 LEU 10 H 0.06 0.58 -0.06 -0.55 8.37 8.41 3nqoB1 LEU 10 HA 0.01 0.02 0.29 -0.75 4.35 3.92 3nqoB1 LEU 10 HB2 0.03 -0.02 0.13 -0.04 1.64 1.73 3nqoB1 LEU 10 HB3 0.06 0.05 0.22 -0.04 1.64 1.92 3nqoB1 LEU 10 HG 0.02 0.02 -0.10 -0.04 1.64 1.54 3nqoB1 LEU 10 HD13 -0.03 -0.00 0.05 -0.04 0.93 0.91 3nqoB1 LEU 10 HD23 0.00 -0.03 0.00 -0.04 0.89 0.83 3nqoB1 PHE 11 H 0.20 0.57 -0.04 -0.55 8.34 8.52 3nqoB1 PHE 11 HA 0.00 -0.04 0.35 -0.75 4.62 4.18 3nqoB1 PHE 11 HB2 0.01 -0.04 0.12 -0.04 3.15 3.20 3nqoB1 PHE 11 HB3 0.01 0.06 0.18 -0.04 3.06 3.28 3nqoB1 PHE 11 HD2 0.01 0.03 -0.03 -0.04 7.28 7.24 3nqoB1 PHE 11 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 3nqoB1 PHE 11 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 3nqoB1 LEU 12 H 0.17 0.44 -0.27 -0.55 8.37 8.17 3nqoB1 LEU 12 HA -0.18 -0.06 0.26 -0.75 4.35 3.61 3nqoB1 LEU 12 HB2 0.14 0.11 0.19 -0.04 1.64 2.04 3nqoB1 LEU 12 HB3 0.05 0.19 0.22 -0.04 1.64 2.05 3nqoB1 LEU 12 HG 0.02 -0.04 0.11 -0.04 1.64 1.69 3nqoB1 LEU 12 HD13 0.06 -0.02 0.05 -0.04 0.93 0.97 3nqoB1 LEU 12 HD23 0.06 -0.01 0.05 -0.04 0.89 0.94 3nqoB1 ASN 14 HA -0.04 -0.11 0.38 -0.75 4.76 4.23 3nqoB1 ASN 14 HB2 -0.12 0.13 0.15 -0.04 2.88 2.99 3nqoB1 ASN 14 HB3 -0.06 -0.10 0.00 -0.04 2.79 2.58 3nqoB1 ASN 14 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.90 3nqoB1 ASN 14 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.65 3nqoB1 GLN 15 H -0.28 0.74 -0.61 -0.55 8.47 7.77 3nqoB1 GLN 15 HA -0.14 -0.03 0.37 -0.75 4.36 3.80 3nqoB1 GLN 15 HB2 -0.34 0.11 0.13 -0.04 2.15 2.01 3nqoB1 GLN 15 HB3 -0.21 -0.09 0.04 -0.04 2.02 1.72 3nqoB1 GLN 15 HG2 -1.37 0.35 0.00 -0.04 2.40 1.34 3nqoB1 GLN 15 HG3 -0.87 -0.08 -0.02 -0.04 2.39 1.38 3nqoB1 GLN 15 HE21 -0.08 -0.05 -0.04 -0.04 6.97 6.75 3nqoB1 GLN 15 HE22 -0.46 0.11 0.01 -0.04 7.69 7.30 3nqoB1 THR 16 H -0.07 0.67 0.35 -0.55 8.28 8.68 3nqoB1 THR 16 HA -0.01 0.02 0.58 -0.75 4.39 4.23 3nqoB1 THR 16 HB 0.01 0.04 0.07 -0.04 4.32 4.40 3nqoB1 THR 16 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.15 3nqoB1 TYR 17 H 0.10 0.21 -0.20 -0.55 8.29 7.85 3nqoB1 TYR 17 HA -0.01 0.06 0.49 -0.75 4.56 4.35 3nqoB1 TYR 17 HB2 -0.06 0.02 0.08 -0.04 3.06 3.06 3nqoB1 TYR 17 HB3 -0.07 0.15 0.16 -0.04 2.98 3.18 3nqoB1 TYR 17 HD2 -0.08 0.03 -0.06 -0.04 7.15 7.01 3nqoB1 TYR 17 HE2 -0.13 -0.00 -0.02 -0.04 6.85 6.65 3nqoB1 ALA 18 H 0.11 0.75 0.06 -0.55 8.40 8.78 3nqoB1 ALA 18 HA -0.04 -0.01 0.49 -0.75 4.34 4.02 3nqoB1 ALA 18 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 3nqoB1 THR 19 H -0.01 0.55 -0.28 -0.55 8.28 8.00 3nqoB1 THR 19 HA 0.01 -0.02 0.49 -0.75 4.39 4.12 3nqoB1 THR 19 HB 0.00 0.10 0.19 -0.04 4.32 4.58 3nqoB1 THR 19 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.13 3nqoB1 LEU 20 H -0.02 0.64 -0.01 -0.55 8.37 8.43 3nqoB1 LEU 20 HA -0.01 -0.01 0.50 -0.75 4.35 4.08 3nqoB1 LEU 20 HB2 -0.01 0.07 0.18 -0.04 1.64 1.84 3nqoB1 LEU 20 HB3 -0.11 0.12 0.19 -0.04 1.64 1.80 3nqoB1 LEU 20 HG -0.02 -0.05 -0.14 -0.04 1.64 1.39 3nqoB1 LEU 20 HD13 0.03 -0.01 0.05 -0.04 0.93 0.96 3nqoB1 LEU 20 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 3nqoB1 PHE 21 H -0.03 0.52 -0.23 -0.55 8.34 8.04 3nqoB1 PHE 21 HA -0.15 0.02 0.34 -0.75 4.62 4.08 3nqoB1 PHE 21 HB2 -0.49 0.05 0.11 -0.04 3.15 2.77 3nqoB1 PHE 21 HB3 -0.22 0.10 0.21 -0.04 3.06 3.12 3nqoB1 PHE 21 HD2 -0.11 0.03 -0.05 -0.04 7.28 7.12 3nqoB1 PHE 21 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.29 3nqoB1 PHE 21 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.24 3nqoB1 THR 22 H 0.11 0.61 0.06 -0.55 8.28 8.51 3nqoB1 THR 22 HA -0.06 0.00 0.43 -0.75 4.39 4.01 3nqoB1 THR 22 HB 0.03 -0.06 0.10 -0.04 4.32 4.35 3nqoB1 THR 22 HG23 0.16 0.05 0.08 -0.04 1.22 1.47 3nqoB1 LEU 23 H -0.02 0.68 -0.13 -0.55 8.37 8.35 3nqoB1 LEU 23 HA -0.03 -0.03 0.50 -0.75 4.35 4.03 3nqoB1 LEU 23 HB2 -0.01 -0.00 0.14 -0.04 1.64 1.73 3nqoB1 LEU 23 HB3 -0.02 0.16 0.21 -0.04 1.64 1.95 3nqoB1 LEU 23 HG -0.04 -0.03 -0.24 -0.04 1.64 1.30 3nqoB1 LEU 23 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.88 3nqoB1 LEU 23 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 3nqoB1 THR 24 H -0.09 0.63 -0.07 -0.55 8.28 8.21 3nqoB1 THR 24 HA -0.06 -0.01 0.47 -0.75 4.39 4.04 3nqoB1 THR 24 HB -0.07 -0.07 0.07 -0.04 4.32 4.20 3nqoB1 THR 24 HG23 -0.03 0.06 0.08 -0.04 1.22 1.29 3nqoB1 ASN 25 H -0.22 0.51 -0.13 -0.55 8.53 8.15 3nqoB1 ASN 25 HA -0.14 -0.00 0.56 -0.75 4.76 4.42 3nqoB1 ASN 25 HB2 -0.15 0.17 0.21 -0.04 2.88 3.07 3nqoB1 ASN 25 HB3 -0.11 -0.07 0.01 -0.04 2.79 2.58 3nqoB1 ASN 25 HD21 -0.52 -0.04 -0.03 -0.04 7.03 6.39 3nqoB1 ASN 25 HD22 -0.13 -0.03 -0.00 -0.04 7.74 7.53 3nqoB1 LYS 26 H -0.06 0.58 -0.07 -0.55 8.42 8.31 3nqoB1 LYS 26 HA -0.02 -0.01 0.50 -0.75 4.32 4.03 3nqoB1 LYS 26 HB2 -0.02 -0.01 0.14 -0.04 1.87 1.94 3nqoB1 LYS 26 HB3 -0.03 0.14 0.24 -0.04 1.79 2.10 3nqoB1 LYS 26 HG2 -0.00 0.02 -0.19 -0.04 1.46 1.24 3nqoB1 LYS 26 HG3 0.00 -0.08 0.04 -0.04 1.46 1.39 3nqoB1 LYS 26 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 3nqoB1 LYS 26 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 3nqoB1 LYS 26 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 3nqoB1 LYS 26 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 3nqoB1 ILE 27 H -0.03 0.74 0.03 -0.55 8.25 8.43 3nqoB1 ILE 27 HA 0.06 0.00 0.42 -0.75 4.18 3.90 3nqoB1 ILE 27 HB -0.02 0.07 0.16 -0.04 1.89 2.06 3nqoB1 ILE 27 HG12 -0.06 0.15 0.11 -0.04 1.49 1.65 3nqoB1 ILE 27 HG13 -0.11 -0.01 -0.01 -0.04 1.21 1.04 3nqoB1 ILE 27 HG23 0.01 -0.01 -0.03 -0.04 0.93 0.86 3nqoB1 ILE 27 HD13 -0.17 -0.01 0.02 -0.04 0.88 0.68 3nqoB1 GLN 28 H -0.02 0.63 -0.17 -0.55 8.47 8.36 3nqoB1 GLN 28 HA 0.02 -0.03 0.47 -0.75 4.36 4.07 3nqoB1 GLN 28 HB2 -0.02 0.12 0.16 -0.04 2.15 2.36 3nqoB1 GLN 28 HB3 -0.03 0.14 0.21 -0.04 2.02 2.30 3nqoB1 GLN 28 HG2 0.01 -0.12 -0.07 -0.04 2.40 2.18 3nqoB1 GLN 28 HG3 0.01 -0.05 0.02 -0.04 2.39 2.34 3nqoB1 GLN 28 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 3nqoB1 GLN 28 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.59 3nqoB1 ILE 29 H -0.02 0.56 -0.08 -0.55 8.25 8.16 3nqoB1 ILE 29 HA -0.02 -0.03 0.45 -0.75 4.18 3.83 3nqoB1 ILE 29 HB -0.02 0.13 0.24 -0.04 1.89 2.20 3nqoB1 ILE 29 HG12 -0.02 0.15 0.14 -0.04 1.49 1.71 3nqoB1 ILE 29 HG13 -0.02 -0.03 0.05 -0.04 1.21 1.17 3nqoB1 ILE 29 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 3nqoB1 ILE 29 HD13 -0.01 -0.03 0.03 -0.04 0.88 0.83 3nqoB1 GLU 30 H -0.01 0.77 0.02 -0.55 8.60 8.83 3nqoB1 GLU 30 HA -0.00 0.00 0.48 -0.75 4.29 4.02 3nqoB1 GLU 30 HB2 0.08 0.08 0.17 -0.04 2.09 2.38 3nqoB1 GLU 30 HB3 0.13 -0.03 0.04 -0.04 1.99 2.09 3nqoB1 GLU 30 HG2 0.03 0.10 0.09 -0.04 2.34 2.52 3nqoB1 GLU 30 HG3 0.07 -0.02 -0.00 -0.04 2.34 2.34 3nqoB1 GLY 31 H -0.17 0.73 -0.08 -0.55 8.43 8.37 3nqoB1 GLY 31 HA2 -1.65 -0.00 0.42 -0.51 4.01 2.27 3nqoB1 GLY 31 HA3 -0.50 0.07 0.38 -0.51 4.01 3.45 3nqoB1 ASP 32 H -0.09 0.60 -0.11 -0.55 8.40 8.25 3nqoB1 ASP 32 HA 0.08 -0.03 0.48 -0.75 4.63 4.41 3nqoB1 ASP 32 HB2 -0.02 0.22 0.20 -0.04 2.71 3.07 3nqoB1 ASP 32 HB3 0.01 -0.02 0.05 -0.04 2.70 2.71 3nqoB1 LYS 33 H -0.08 0.42 -0.17 -0.55 8.42 8.03 3nqoB1 LYS 33 HA -0.06 0.02 0.47 -0.75 4.32 4.00 3nqoB1 LYS 33 HB2 -0.06 0.12 0.14 -0.04 1.87 2.02 3nqoB1 LYS 33 HB3 -0.10 -0.06 0.02 -0.04 1.79 1.61 3nqoB1 LYS 33 HG2 -0.04 -0.06 0.03 -0.04 1.46 1.35 3nqoB1 LYS 33 HG3 -0.04 0.22 0.08 -0.04 1.46 1.69 3nqoB1 LYS 33 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.58 3nqoB1 LYS 33 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.55 3nqoB1 LYS 33 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.86 3nqoB1 LYS 33 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 3nqoB1 TYR 34 H -0.13 0.47 -0.05 -0.55 8.29 8.03 3nqoB1 TYR 34 HA -0.22 0.01 0.49 -0.75 4.56 4.09 3nqoB1 TYR 34 HB2 -1.03 0.04 0.19 -0.04 3.06 2.22 3nqoB1 TYR 34 HB3 -0.55 -0.01 -0.04 -0.04 2.98 2.35 3nqoB1 TYR 34 HD2 -0.25 0.17 -0.02 -0.04 7.15 7.01 3nqoB1 TYR 34 HE2 0.02 -0.01 -0.12 -0.04 6.85 6.69 3nqoB1 PHE 35 H -0.40 0.62 0.04 -0.55 8.34 8.05 3nqoB1 PHE 35 HA -0.08 -0.03 0.27 -0.75 4.62 4.02 3nqoB1 PHE 35 HB2 -0.10 0.16 0.10 -0.04 3.15 3.27 3nqoB1 PHE 35 HB3 -0.07 -0.20 0.00 -0.04 3.06 2.75 3nqoB1 PHE 35 HD2 -0.17 -0.05 -0.12 -0.04 7.28 6.89 3nqoB1 PHE 35 HE2 -0.37 -0.00 -0.01 -0.04 7.38 6.97 3nqoB1 PHE 35 HZ -0.56 0.00 -0.01 -0.04 7.32 6.71 3nqoB1 GLY 36 H 0.06 0.61 -0.18 -0.55 8.43 8.37 3nqoB1 GLY 36 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 3nqoB1 GLY 36 HA3 0.02 0.07 0.28 -0.51 4.01 3.87 3nqoB1 ILE 37 H 0.06 0.50 -0.08 -0.55 8.25 8.18 3nqoB1 ILE 37 HA 0.04 0.14 0.73 -0.75 4.18 4.34 3nqoB1 ILE 37 HB 0.04 -0.05 0.12 -0.04 1.89 1.97 3nqoB1 ILE 37 HG12 0.03 0.17 0.12 -0.04 1.49 1.77 3nqoB1 ILE 37 HG13 -0.01 -0.02 -0.13 -0.04 1.21 1.00 3nqoB1 ILE 37 HG23 0.03 0.01 -0.02 -0.04 0.93 0.90 3nqoB1 ILE 37 HD13 0.01 -0.01 0.04 -0.04 0.88 0.88 3nqoB1 LEU 38 H 0.05 0.16 -0.12 -0.55 8.37 7.91 3nqoB1 LEU 38 HA 0.03 0.13 0.61 -0.75 4.35 4.36 3nqoB1 LEU 38 HB2 -0.13 -0.02 -0.03 -0.04 1.64 1.42 3nqoB1 LEU 38 HB3 -0.08 0.05 -0.01 -0.04 1.64 1.55 3nqoB1 LEU 38 HG -0.15 0.01 -0.21 -0.04 1.64 1.24 3nqoB1 LEU 38 HD13 -0.18 0.00 -0.12 -0.04 0.93 0.59 3nqoB1 LEU 38 HD23 -0.22 0.01 0.02 -0.04 0.89 0.66 3nqoB1 THR 39 H 0.04 0.09 0.07 -0.55 8.28 7.93 3nqoB1 THR 39 HA 0.08 0.22 0.74 -0.75 4.39 4.67 3nqoB1 THR 39 HB 0.05 0.01 0.13 -0.04 4.32 4.47 3nqoB1 THR 39 HG23 0.04 0.05 0.01 -0.04 1.22 1.28 3nqoB1 SER 40 H 0.13 0.22 0.08 -0.55 8.46 8.33 3nqoB1 SER 40 HA 0.18 0.11 0.41 -0.75 4.49 4.43 3nqoB1 SER 40 HB2 0.09 -0.03 0.07 -0.04 3.95 4.04 3nqoB1 SER 40 HB3 0.18 0.07 0.03 -0.04 3.93 4.17 3nqoB1 ARG 41 H 0.06 0.00 -0.22 -0.55 8.46 7.75 3nqoB1 ARG 41 HA 0.06 0.18 0.34 -0.75 4.34 4.16 3nqoB1 ARG 41 HB2 0.04 -0.10 0.02 -0.04 1.90 1.81 3nqoB1 ARG 41 HB3 0.04 0.06 -0.08 -0.04 1.80 1.78 3nqoB1 ARG 41 HG2 0.04 0.08 -0.03 -0.04 1.67 1.72 3nqoB1 ARG 41 HG3 0.04 -0.05 -0.03 -0.04 1.67 1.59 3nqoB1 ARG 41 HD2 0.02 0.03 -0.02 -0.04 3.22 3.20 3nqoB1 ARG 41 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.15 3nqoB1 GLN 42 H 0.03 -0.06 -0.23 -0.55 8.47 7.66 3nqoB1 GLN 42 HA 0.02 0.07 0.49 -0.75 4.36 4.18 3nqoB1 GLN 42 HB2 0.01 0.00 0.13 -0.04 2.15 2.25 3nqoB1 GLN 42 HB3 0.01 0.04 -0.02 -0.04 2.02 2.02 3nqoB1 GLN 42 HG2 0.07 0.05 0.01 -0.04 2.40 2.48 3nqoB1 GLN 42 HG3 0.04 -0.09 0.02 -0.04 2.39 2.33 3nqoB1 GLN 42 HE21 0.11 0.05 -0.02 -0.04 6.97 7.07 3nqoB1 GLN 42 HE22 0.08 0.00 -0.06 -0.04 7.69 7.68 3nqoB1 TYR 43 H 0.00 0.46 -0.31 -0.55 8.29 7.89 3nqoB1 TYR 43 HA -0.22 -0.01 0.10 -0.75 4.56 3.68 3nqoB1 TYR 43 HB2 -0.70 -0.02 -0.04 -0.04 3.06 2.26 3nqoB1 TYR 43 HB3 -0.38 0.15 0.09 -0.04 2.98 2.79 3nqoB1 TYR 43 HD2 -0.30 0.04 -0.04 -0.04 7.15 6.81 3nqoB1 TYR 43 HE2 -0.06 -0.03 -0.14 -0.04 6.85 6.57 3nqoB1 THR 45 HA 0.04 -0.05 0.26 -0.75 4.39 3.89 3nqoB1 THR 45 HB 0.01 0.06 0.02 -0.04 4.32 4.37 3nqoB1 THR 45 HG23 0.02 -0.04 -0.16 -0.04 1.22 1.01 3nqoB1 ILE 46 H -0.09 0.62 -0.64 -0.55 8.25 7.59 3nqoB1 ILE 46 HA -0.04 -0.02 0.41 -0.75 4.18 3.78 3nqoB1 ILE 46 HB -0.21 0.11 0.07 -0.04 1.89 1.81 3nqoB1 ILE 46 HG12 -0.03 -0.08 -0.07 -0.04 1.49 1.27 3nqoB1 ILE 46 HG13 -0.05 0.13 -0.04 -0.04 1.21 1.21 3nqoB1 ILE 46 HG23 -0.11 -0.01 -0.13 -0.04 0.93 0.64 3nqoB1 ILE 46 HD13 -0.19 -0.02 -0.08 -0.04 0.88 0.55 3nqoB1 LEU 47 H -0.22 0.68 0.28 -0.55 8.37 8.56 3nqoB1 LEU 47 HA -0.03 0.01 0.41 -0.75 4.35 3.99 3nqoB1 LEU 47 HB2 -0.46 0.15 0.12 -0.04 1.64 1.41 3nqoB1 LEU 47 HB3 -0.01 0.00 -0.02 -0.04 1.64 1.58 3nqoB1 LEU 47 HG 0.32 -0.02 -0.12 -0.04 1.64 1.78 3nqoB1 LEU 47 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.92 3nqoB1 LEU 47 HD23 -0.05 -0.00 -0.06 -0.04 0.89 0.73 3nqoB1 SER 48 H 0.11 0.18 -0.28 -0.55 8.46 7.93 3nqoB1 SER 48 HA 0.03 0.04 0.31 -0.75 4.49 4.12 3nqoB1 SER 48 HB2 0.06 0.13 0.03 -0.04 3.95 4.13 3nqoB1 SER 48 HB3 -0.01 0.00 -0.00 -0.04 3.93 3.88 3nqoB1 ILE 49 H 0.02 0.41 -0.34 -0.55 8.25 7.80 3nqoB1 ILE 49 HA 0.01 0.01 0.52 -0.75 4.18 3.96 3nqoB1 ILE 49 HB -0.00 0.14 0.15 -0.04 1.89 2.13 3nqoB1 ILE 49 HG12 0.01 -0.08 -0.03 -0.04 1.49 1.35 3nqoB1 ILE 49 HG13 0.01 0.13 -0.00 -0.04 1.21 1.30 3nqoB1 ILE 49 HG23 0.00 -0.05 -0.13 -0.04 0.93 0.71 3nqoB1 ILE 49 HD13 0.01 -0.04 -0.14 -0.04 0.88 0.66 3nqoB1 LEU 50 H 0.01 0.55 -0.02 -0.55 8.37 8.37 3nqoB1 LEU 50 HA -0.03 -0.02 0.50 -0.75 4.35 4.04 3nqoB1 LEU 50 HB2 -0.02 0.11 0.19 -0.04 1.64 1.87 3nqoB1 LEU 50 HB3 -0.10 -0.06 0.07 -0.04 1.64 1.51 3nqoB1 LEU 50 HG -0.05 0.13 0.04 -0.04 1.64 1.72 3nqoB1 LEU 50 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.75 3nqoB1 LEU 50 HD23 -0.04 -0.03 0.03 -0.04 0.89 0.81 3nqoB1 HIS 51 H 0.14 0.40 -0.35 -0.55 8.41 8.06 3nqoB1 HIS 51 HA -0.03 0.03 0.56 -0.75 4.63 4.44 3nqoB1 HIS 51 HB2 -0.11 0.12 0.06 -0.04 3.26 3.29 3nqoB1 HIS 51 HB3 -0.13 -0.05 0.07 -0.04 3.20 3.04 3nqoB1 HIS 51 HD2 -0.00 -0.04 0.04 -0.04 6.97 6.93 3nqoB1 HIS 51 HE1 0.13 -0.04 -0.06 -0.04 7.75 7.74 3nqoB1 LEU 52 H 0.02 0.35 -0.43 -0.55 8.37 7.76 3nqoB1 LEU 52 HA -0.01 0.12 0.85 -0.75 4.35 4.56 3nqoB1 LEU 52 HB2 -0.00 0.06 0.03 -0.04 1.64 1.68 3nqoB1 LEU 52 HB3 -0.01 -0.07 -0.10 -0.04 1.64 1.42 3nqoB1 LEU 52 HG -0.03 0.19 -0.10 -0.04 1.64 1.66 3nqoB1 LEU 52 HD13 -0.02 -0.00 -0.15 -0.04 0.93 0.71 3nqoB1 LEU 52 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.79 3nqoB1 PRO 53 HA -0.00 0.14 0.70 -0.51 4.44 4.76 3nqoB1 PRO 53 HB2 0.01 -0.17 0.04 -0.04 2.28 2.12 3nqoB1 PRO 53 HB3 0.01 0.02 0.12 -0.04 2.02 2.12 3nqoB1 PRO 53 HG2 -0.00 0.01 0.08 -0.04 2.03 2.07 3nqoB1 PRO 53 HG3 -0.00 0.09 0.05 -0.04 2.03 2.13 3nqoB1 PRO 53 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 3nqoB1 PRO 53 HD3 -0.01 0.28 0.14 -0.04 3.65 4.02 3nqoB1 GLU 54 H 0.00 0.17 0.15 -0.55 8.60 8.38 3nqoB1 GLU 54 HA 0.00 0.24 0.31 -0.75 4.29 4.09 3nqoB1 GLU 54 HB2 -0.00 0.10 0.14 -0.04 2.09 2.28 3nqoB1 GLU 54 HB3 0.00 -0.07 0.15 -0.04 1.99 2.02 3nqoB1 GLU 54 HG2 -0.00 -0.06 -0.35 -0.04 2.34 1.89 3nqoB1 GLU 54 HG3 -0.00 0.04 -0.09 -0.04 2.34 2.24 3nqoB1 GLU 55 H 0.03 0.06 -0.22 -0.55 8.60 7.92 3nqoB1 GLU 55 HA 0.04 0.00 0.33 -0.75 4.29 3.90 3nqoB1 GLU 55 HB2 0.24 0.00 0.05 -0.04 2.09 2.34 3nqoB1 GLU 55 HB3 0.08 0.00 0.06 -0.04 1.99 2.09 3nqoB1 GLU 55 HG2 0.05 -0.05 -0.11 -0.04 2.34 2.19 3nqoB1 GLU 55 HG3 0.09 0.02 -0.23 -0.04 2.34 2.18 3nqoB1 GLU 56 H 0.03 0.53 -0.42 -0.55 8.60 8.19 3nqoB1 GLU 56 HA 0.03 0.08 0.75 -0.75 4.29 4.40 3nqoB1 GLU 56 HB2 0.01 0.11 0.11 -0.04 2.09 2.28 3nqoB1 GLU 56 HB3 0.00 0.00 0.20 -0.04 1.99 2.15 3nqoB1 GLU 56 HG2 -0.00 -0.01 -0.00 -0.04 2.34 2.28 3nqoB1 GLU 56 HG3 0.02 -0.12 -0.18 -0.04 2.34 2.01 3nqoB1 THR 57 H 0.02 0.37 -0.26 -0.55 8.28 7.86 3nqoB1 THR 57 HA 0.01 0.16 0.48 -0.75 4.39 4.28 3nqoB1 THR 57 HB 0.01 -0.04 0.22 -0.04 4.32 4.47 3nqoB1 THR 57 HG23 0.00 0.08 -0.05 -0.04 1.22 1.22 3nqoB1 THR 58 H 0.01 0.38 -0.18 -0.55 8.28 7.94 3nqoB1 THR 58 HA 0.01 0.31 0.61 -0.75 4.39 4.58 3nqoB1 THR 58 HB 0.01 -0.20 0.15 -0.04 4.32 4.24 3nqoB1 THR 58 HG23 0.03 0.04 0.03 -0.04 1.22 1.27 3nqoB1 LEU 59 H 0.01 0.12 0.18 -0.55 8.37 8.14 3nqoB1 LEU 59 HA 0.01 0.17 0.40 -0.75 4.35 4.18 3nqoB1 LEU 59 HB2 0.01 -0.05 0.14 -0.04 1.64 1.70 3nqoB1 LEU 59 HB3 0.02 0.02 0.05 -0.04 1.64 1.69 3nqoB1 LEU 59 HG 0.01 -0.03 0.09 -0.04 1.64 1.67 3nqoB1 LEU 59 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 3nqoB1 LEU 59 HD23 0.01 0.02 -0.11 -0.04 0.89 0.77 3nqoB1 ASN 60 H 0.01 0.05 -0.09 -0.55 8.53 7.96 3nqoB1 ASN 60 HA 0.01 0.07 0.39 -0.75 4.76 4.48 3nqoB1 ASN 60 HB2 0.01 -0.04 0.11 -0.04 2.88 2.92 3nqoB1 ASN 60 HB3 0.01 0.03 0.05 -0.04 2.79 2.84 3nqoB1 ASN 60 HD21 0.01 0.04 -0.04 -0.04 7.03 7.00 3nqoB1 ASN 60 HD22 0.01 0.03 -0.15 -0.04 7.74 7.58 3nqoB1 ASN 61 H 0.01 0.01 -0.16 -0.55 8.53 7.84 3nqoB1 ASN 61 HA -0.00 0.07 0.43 -0.75 4.76 4.50 3nqoB1 ASN 61 HB2 0.00 -0.02 0.20 -0.04 2.88 3.03 3nqoB1 ASN 61 HB3 -0.01 0.11 0.02 -0.04 2.79 2.87 3nqoB1 ASN 61 HD21 -0.00 -0.05 0.07 -0.04 7.03 7.00 3nqoB1 ASN 61 HD22 0.00 0.15 0.16 -0.04 7.74 8.02 3nqoB1 ILE 62 H 0.01 0.49 -0.18 -0.55 8.25 8.02 3nqoB1 ILE 62 HA -0.01 0.12 0.50 -0.75 4.18 4.04 3nqoB1 ILE 62 HB 0.02 -0.03 0.02 -0.04 1.89 1.85 3nqoB1 ILE 62 HG12 0.01 0.03 -0.11 -0.04 1.49 1.38 3nqoB1 ILE 62 HG13 0.00 -0.00 -0.08 -0.04 1.21 1.10 3nqoB1 ILE 62 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.73 3nqoB1 ILE 62 HD13 0.01 -0.03 -0.24 -0.04 0.88 0.58 3nqoB1 ALA 63 H 0.02 0.48 -0.19 -0.55 8.40 8.17 3nqoB1 ALA 63 HA 0.04 -0.03 0.32 -0.75 4.34 3.91 3nqoB1 ALA 63 HB3 0.03 0.03 -0.06 -0.04 1.41 1.37 3nqoB1 ARG 64 H 0.02 0.40 -0.12 -0.55 8.46 8.21 3nqoB1 ARG 64 HA 0.05 0.01 0.38 -0.75 4.34 4.03 3nqoB1 ARG 64 HB2 0.01 0.04 0.15 -0.04 1.90 2.05 3nqoB1 ARG 64 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.76 3nqoB1 LYS 65 H -0.01 0.36 -0.20 -0.55 8.42 8.01 3nqoB1 LYS 65 HA -0.08 0.09 0.33 -0.75 4.32 3.91 3nqoB1 LYS 65 HB2 -0.08 0.07 0.16 -0.04 1.87 1.98 3nqoB1 LYS 65 HB3 -0.07 0.02 0.13 -0.04 1.79 1.82 3nqoB1 LYS 65 HG2 -0.35 -0.06 0.03 -0.04 1.46 1.05 3nqoB1 LYS 65 HG3 -0.56 0.02 0.09 -0.04 1.46 0.98 3nqoB1 GLY 67 HA2 0.20 -0.01 0.20 -0.51 4.01 3.89 3nqoB1 GLY 67 HA3 0.23 -0.11 0.33 -0.51 4.01 3.95 3nqoB1 THR 68 H 0.08 0.65 0.24 -0.55 8.28 8.70 3nqoB1 THR 68 HA 0.06 0.13 0.86 -0.75 4.39 4.69 3nqoB1 THR 68 HB 0.07 0.08 -0.16 -0.04 4.32 4.27 3nqoB1 THR 68 HG23 0.05 0.05 -0.09 -0.04 1.22 1.20 3nqoB1 SER 69 H 0.04 0.07 0.17 -0.55 8.46 8.20 3nqoB1 SER 69 HA 0.03 0.21 0.70 -0.75 4.49 4.68 3nqoB1 SER 69 HB2 0.03 -0.03 0.13 -0.04 3.95 4.04 3nqoB1 SER 69 HB3 0.03 0.15 0.12 -0.04 3.93 4.19 3nqoB1 LYS 70 H 0.02 0.23 0.16 -0.55 8.42 8.28 3nqoB1 LYS 70 HA 0.02 0.17 0.43 -0.75 4.32 4.18 3nqoB1 LYS 70 HB2 0.02 -0.02 0.08 -0.04 1.87 1.90 3nqoB1 LYS 70 HB3 0.02 0.01 -0.06 -0.04 1.79 1.71 3nqoB1 LYS 70 HG2 0.02 -0.01 -0.16 -0.04 1.46 1.26 3nqoB1 LYS 70 HG3 0.02 0.08 0.08 -0.04 1.46 1.59 3nqoB1 LYS 70 HD2 0.01 0.06 0.02 -0.04 1.69 1.74 3nqoB1 LYS 70 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 3nqoB1 GLN 71 H 0.02 0.09 -0.23 -0.55 8.47 7.80 3nqoB1 GLN 71 HA 0.02 0.10 0.43 -0.75 4.36 4.16 3nqoB1 GLN 71 HB2 0.02 0.00 0.04 -0.04 2.15 2.18 3nqoB1 GLN 71 HB3 0.02 0.06 0.03 -0.04 2.02 2.09 3nqoB1 GLN 71 HG2 0.02 0.07 0.02 -0.04 2.40 2.46 3nqoB1 GLN 71 HG3 0.02 -0.01 0.01 -0.04 2.39 2.37 3nqoB1 ASN 72 H 0.03 0.11 -0.16 -0.55 8.53 7.97 3nqoB1 ASN 72 HA 0.03 0.05 0.41 -0.75 4.76 4.49 3nqoB1 ASN 72 HB2 0.04 0.11 0.15 -0.04 2.88 3.13 3nqoB1 ASN 72 HB3 0.03 0.06 0.04 -0.04 2.79 2.88 3nqoB1 ASN 72 HD21 0.04 0.04 0.04 -0.04 7.03 7.10 3nqoB1 ASN 72 HD22 0.04 0.02 0.08 -0.04 7.74 7.85 3nqoB1 ILE 73 H 0.03 0.34 -0.26 -0.55 8.25 7.81 3nqoB1 ILE 73 HA 0.03 0.08 0.28 -0.75 4.18 3.81 3nqoB1 ILE 73 HB 0.02 0.01 0.08 -0.04 1.89 1.97 3nqoB1 ILE 73 HG12 0.04 0.05 -0.11 -0.04 1.49 1.42 3nqoB1 ILE 73 HG13 0.03 0.03 -0.25 -0.04 1.21 0.99 3nqoB1 ILE 73 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.76 3nqoB1 ILE 73 HD13 0.04 0.02 -0.16 -0.04 0.88 0.74 3nqoB1 ASN 74 H 0.02 0.51 -0.17 -0.55 8.53 8.33 3nqoB1 ASN 74 HA 0.02 0.01 0.50 -0.75 4.76 4.53 3nqoB1 ASN 74 HB2 0.02 0.03 0.14 -0.04 2.88 3.02 3nqoB1 ASN 74 HB3 0.02 0.12 0.19 -0.04 2.79 3.07 3nqoB1 ASN 74 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.93 3nqoB1 ASN 74 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 3nqoB1 ARG 75 H 0.02 0.47 -0.16 -0.55 8.46 8.23 3nqoB1 ARG 75 HA 0.01 0.02 0.46 -0.75 4.34 4.08 3nqoB1 ARG 75 HB2 0.02 0.09 0.13 -0.04 1.90 2.10 3nqoB1 ARG 75 HB3 0.02 -0.04 0.03 -0.04 1.80 1.77 3nqoB1 ARG 75 HG2 0.02 -0.06 0.02 -0.04 1.67 1.61 3nqoB1 ARG 75 HG3 0.02 0.12 0.03 -0.04 1.67 1.79 3nqoB1 ARG 75 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 3nqoB1 ARG 75 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.14 3nqoB1 LEU 76 H 0.02 0.60 -0.01 -0.55 8.37 8.44 3nqoB1 LEU 76 HA 0.03 -0.02 0.40 -0.75 4.35 4.00 3nqoB1 LEU 76 HB2 0.03 0.07 0.11 -0.04 1.64 1.81 3nqoB1 LEU 76 HB3 0.03 0.02 -0.08 -0.04 1.64 1.57 3nqoB1 LEU 76 HG 0.03 -0.04 0.02 -0.04 1.64 1.61 3nqoB1 LEU 76 HD13 0.04 0.02 -0.13 -0.04 0.93 0.81 3nqoB1 LEU 76 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.75 3nqoB1 VAL 77 H 0.02 0.67 -0.22 -0.55 8.24 8.17 3nqoB1 VAL 77 HA 0.03 0.02 0.35 -0.75 4.13 3.77 3nqoB1 VAL 77 HB 0.02 0.06 0.10 -0.04 2.12 2.25 3nqoB1 VAL 77 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.77 3nqoB1 VAL 77 HG23 0.02 0.05 -0.06 -0.04 0.95 0.92 3nqoB1 ALA 78 H 0.01 0.55 -0.10 -0.55 8.40 8.32 3nqoB1 ALA 78 HA 0.00 0.00 0.49 -0.75 4.34 4.08 3nqoB1 ALA 78 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3nqoB1 ASN 79 H 0.01 0.50 -0.21 -0.55 8.53 8.30 3nqoB1 ASN 79 HA -0.00 0.00 0.52 -0.75 4.76 4.52 3nqoB1 ASN 79 HB2 0.02 -0.03 0.08 -0.04 2.88 2.90 3nqoB1 ASN 79 HB3 0.03 0.18 0.18 -0.04 2.79 3.14 3nqoB1 ASN 79 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 3nqoB1 ASN 79 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 3nqoB1 LEU 80 H 0.03 0.54 -0.08 -0.55 8.37 8.32 3nqoB1 LEU 80 HA 0.11 0.02 0.41 -0.75 4.35 4.14 3nqoB1 LEU 80 HB2 0.06 0.12 0.10 -0.04 1.64 1.88 3nqoB1 LEU 80 HB3 0.13 -0.10 -0.07 -0.04 1.64 1.56 3nqoB1 LEU 80 HG 0.07 0.18 0.04 -0.04 1.64 1.89 3nqoB1 LEU 80 HD13 0.04 0.00 -0.15 -0.04 0.93 0.77 3nqoB1 LEU 80 HD23 0.15 -0.01 -0.03 -0.04 0.89 0.96 3nqoB1 GLU 81 H 0.00 0.59 -0.18 -0.55 8.60 8.46 3nqoB1 GLU 81 HA -0.01 0.08 0.53 -0.75 4.29 4.13 3nqoB1 GLU 81 HB2 0.00 -0.02 0.04 -0.04 2.09 2.07 3nqoB1 GLU 81 HB3 -0.01 0.09 0.16 -0.04 1.99 2.19 3nqoB1 GLU 81 HG2 -0.02 0.00 -0.18 -0.04 2.34 2.10 3nqoB1 GLU 81 HG3 -0.01 0.05 0.13 -0.04 2.34 2.46 3nqoB1 LYS 82 H -0.04 0.49 -0.09 -0.55 8.42 8.23 3nqoB1 LYS 82 HA -0.05 0.04 0.51 -0.75 4.32 4.07 3nqoB1 LYS 82 HB2 -0.04 -0.06 0.11 -0.04 1.87 1.84 3nqoB1 LYS 82 HB3 -0.03 0.02 0.15 -0.04 1.79 1.89 3nqoB1 ASN 83 H -0.16 0.39 -0.20 -0.55 8.53 8.01 3nqoB1 ASN 83 HA -0.23 0.08 0.64 -0.75 4.76 4.49 3nqoB1 ASN 83 HB2 -0.68 0.05 0.11 -0.04 2.88 2.32 3nqoB1 ASN 83 HB3 -0.87 -0.04 0.12 -0.04 2.79 1.96 3nqoB1 ASN 83 HD21 0.00 -0.08 -0.02 -0.04 7.03 6.90 3nqoB1 ASN 83 HD22 0.02 -0.04 -0.03 -0.04 7.74 7.65 3nqoB1 GLY 84 H -0.17 0.36 -0.47 -0.55 8.43 7.60 3nqoB1 GLY 84 HA2 -0.07 0.10 0.31 -0.51 4.01 3.84 3nqoB1 GLY 84 HA3 -0.10 0.03 0.50 -0.51 4.01 3.92 3nqoB1 TYR 85 H -0.15 0.57 0.03 -0.55 8.29 8.19 3nqoB1 TYR 85 HA -0.01 -0.03 0.67 -0.75 4.56 4.44 3nqoB1 TYR 85 HB2 -0.01 0.05 0.03 -0.04 3.06 3.08 3nqoB1 TYR 85 HB3 -0.02 -0.04 0.02 -0.04 2.98 2.91 3nqoB1 TYR 85 HD2 -0.01 -0.07 -0.18 -0.04 7.15 6.86 3nqoB1 TYR 85 HE2 -0.00 -0.02 -0.05 -0.04 6.85 6.73 3nqoB1 VAL 86 H 0.06 0.27 -0.07 -0.55 8.24 7.95 3nqoB1 VAL 86 HA 0.04 0.15 0.75 -0.75 4.13 4.32 3nqoB1 VAL 86 HB 0.03 0.09 -0.06 -0.04 2.12 2.14 3nqoB1 VAL 86 HG13 0.05 -0.02 -0.30 -0.04 0.97 0.67 3nqoB1 VAL 86 HG23 0.03 -0.04 -0.30 -0.04 0.95 0.60 3nqoB1 ASP 87 H 0.01 0.75 0.29 -0.55 8.40 8.91 3nqoB1 ASP 87 HA 0.00 0.15 0.83 -0.75 4.63 4.86 3nqoB1 ASP 87 HB2 0.00 -0.02 0.07 -0.04 2.71 2.72 3nqoB1 ASP 87 HB3 0.00 0.03 -0.04 -0.04 2.70 2.65 3nqoB1 VAL 88 H 0.00 0.21 0.12 -0.55 8.24 8.02 3nqoB1 VAL 88 HA 0.00 0.29 1.01 -0.75 4.13 4.68 3nqoB1 VAL 88 HB 0.00 -0.04 0.14 -0.04 2.12 2.18 3nqoB1 VAL 88 HG13 0.00 0.00 -0.15 -0.04 0.97 0.79 3nqoB1 VAL 88 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.73 3nqoB1 ILE 89 H -0.00 0.57 0.29 -0.55 8.25 8.56 3nqoB1 ILE 89 HA -0.01 0.16 0.83 -0.75 4.18 4.41 3nqoB1 ILE 89 HB -0.01 0.04 0.11 -0.04 1.89 1.99 3nqoB1 ILE 89 HG12 -0.01 -0.04 -0.05 -0.04 1.49 1.35 3nqoB1 ILE 89 HG13 -0.02 0.24 -0.13 -0.04 1.21 1.26 3nqoB1 ILE 89 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.64 3nqoB1 ILE 89 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.68 3nqoB1 PRO 90 HA -0.00 0.15 0.78 -0.51 4.44 4.85 3nqoB1 PRO 90 HB2 -0.01 0.05 -0.08 -0.04 2.28 2.20 3nqoB1 PRO 90 HB3 -0.01 0.08 0.13 -0.04 2.02 2.18 3nqoB1 PRO 90 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 3nqoB1 PRO 90 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 3nqoB1 PRO 90 HD2 -0.01 0.07 0.19 -0.04 3.68 3.88 3nqoB1 PRO 90 HD3 -0.01 0.12 0.20 -0.04 3.65 3.93 3nqoB1 SER 91 H -0.00 0.55 0.14 -0.55 8.46 8.60 3nqoB1 SER 91 HA -0.02 0.11 0.44 -0.75 4.49 4.26 3nqoB1 SER 91 HB2 0.02 0.13 -0.34 -0.04 3.95 3.72 3nqoB1 SER 91 HB3 0.01 0.22 -0.05 -0.04 3.93 4.07 3nqoB1 PRO 92 HA -0.09 0.16 0.48 -0.51 4.44 4.48 3nqoB1 PRO 92 HB2 -0.27 0.02 -0.03 -0.04 2.28 1.95 3nqoB1 PRO 92 HB3 -0.13 0.05 0.05 -0.04 2.02 1.95 3nqoB1 PRO 92 HG2 -0.56 -0.01 0.02 -0.04 2.03 1.44 3nqoB1 PRO 92 HG3 -0.18 0.02 0.03 -0.04 2.03 1.86 3nqoB1 PRO 92 HD2 -0.09 0.08 0.19 -0.04 3.68 3.82 3nqoB1 PRO 92 HD3 -0.08 0.24 0.14 -0.04 3.65 3.91 3nqoB1 HIS 93 H -0.08 0.07 -0.19 -0.55 8.41 7.66 3nqoB1 HIS 93 HA -0.00 0.18 0.71 -0.75 4.63 4.76 3nqoB1 HIS 93 HB2 -0.00 -0.00 0.03 -0.04 3.26 3.25 3nqoB1 HIS 93 HB3 -0.00 0.00 0.00 -0.04 3.20 3.16 3nqoB1 HIS 93 HD2 -0.00 0.12 0.01 -0.04 6.97 7.06 3nqoB1 HIS 93 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.67 3nqoB1 ASP 94 H 0.06 0.17 -0.18 -0.55 8.40 7.90 3nqoB1 ASP 94 HA 0.04 0.13 0.79 -0.75 4.63 4.84 3nqoB1 ASP 94 HB2 0.05 0.11 -0.14 -0.04 2.71 2.68 3nqoB1 ASP 94 HB3 0.05 -0.02 0.05 -0.04 2.70 2.74 3nqoB1 LYS 95 H 0.02 0.16 0.12 -0.55 8.42 8.16 3nqoB1 LYS 95 HA 0.00 0.22 0.46 -0.75 4.32 4.25 3nqoB1 ARG 96 H 0.01 -0.01 -0.11 -0.55 8.46 7.80 3nqoB1 ARG 96 HA 0.01 0.17 0.71 -0.75 4.34 4.47 3nqoB1 ALA 97 H 0.01 0.21 -0.36 -0.55 8.40 7.72 3nqoB1 ALA 97 HA 0.01 0.11 0.72 -0.75 4.34 4.43 3nqoB1 ALA 97 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 3nqoB1 ILE 98 H 0.01 -0.02 0.25 -0.55 8.25 7.94 3nqoB1 ILE 98 HA 0.00 0.18 1.00 -0.75 4.18 4.61 3nqoB1 ILE 98 HB 0.01 0.19 0.11 -0.04 1.89 2.15 3nqoB1 ILE 98 HG12 0.01 -0.22 0.10 -0.04 1.49 1.33 3nqoB1 ILE 98 HG13 0.01 0.12 -0.18 -0.04 1.21 1.12 3nqoB1 ILE 98 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.76 3nqoB1 ILE 98 HD13 0.01 0.02 -0.11 -0.04 0.88 0.75 3nqoB1 ASN 99 H 0.00 0.62 0.14 -0.55 8.53 8.75 3nqoB1 ASN 99 HA 0.01 0.27 0.43 -0.75 4.76 4.71 3nqoB1 ASN 99 HB2 -0.01 -0.02 -0.09 -0.04 2.88 2.71 3nqoB1 ASN 99 HB3 0.00 0.07 -0.05 -0.04 2.79 2.77 3nqoB1 ASN 99 HD21 0.04 0.06 -0.05 -0.04 7.03 7.04 3nqoB1 ASN 99 HD22 0.02 0.39 0.24 -0.04 7.74 8.35 3nqoB1 VAL 100 H 0.01 0.28 0.18 -0.55 8.24 8.16 3nqoB1 VAL 100 HA 0.01 0.25 1.01 -0.75 4.13 4.64 3nqoB1 VAL 100 HB 0.01 0.02 0.10 -0.04 2.12 2.20 3nqoB1 VAL 100 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 3nqoB1 VAL 100 HG23 0.01 0.03 -0.20 -0.04 0.95 0.75 3nqoB1 LYS 101 H 0.00 0.65 0.32 -0.55 8.42 8.85 3nqoB1 LYS 101 HA -0.00 0.18 0.93 -0.75 4.32 4.67 3nqoB1 LYS 101 HB2 0.00 -0.07 0.05 -0.04 1.87 1.81 3nqoB1 LYS 101 HB3 -0.00 0.07 -0.01 -0.04 1.79 1.81 3nqoB1 VAL 102 H -0.00 0.19 0.12 -0.55 8.24 8.00 3nqoB1 VAL 102 HA 0.02 0.18 0.75 -0.75 4.13 4.33 3nqoB1 VAL 102 HB -0.01 -0.03 0.10 -0.04 2.12 2.15 3nqoB1 VAL 102 HG13 -0.02 0.06 -0.03 -0.04 0.97 0.94 3nqoB1 VAL 102 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.89 3nqoB1 THR 103 H 0.04 0.42 0.11 -0.55 8.28 8.31 3nqoB1 THR 103 HA 0.02 0.13 0.53 -0.75 4.39 4.31 3nqoB1 THR 103 HB 0.03 -0.09 0.15 -0.04 4.32 4.36 3nqoB1 THR 103 HG23 0.03 0.02 -0.28 -0.04 1.22 0.95 3nqoB1 ASP 104 H 0.02 0.16 0.15 -0.55 8.40 8.18 3nqoB1 ASP 104 HA 0.01 0.12 0.52 -0.75 4.63 4.53 3nqoB1 ASP 104 HB2 0.02 -0.02 0.14 -0.04 2.71 2.81 3nqoB1 ASP 104 HB3 0.01 0.04 0.00 -0.04 2.70 2.72 3nqoB1 LEU 105 H 0.05 0.12 -0.06 -0.55 8.37 7.94 3nqoB1 LEU 105 HA 0.06 0.07 0.50 -0.75 4.35 4.22 3nqoB1 LEU 105 HB2 0.07 -0.04 0.13 -0.04 1.64 1.75 3nqoB1 LEU 105 HB3 0.14 0.19 0.09 -0.04 1.64 2.02 3nqoB1 LEU 105 HG 0.34 0.01 -0.19 -0.04 1.64 1.76 3nqoB1 LEU 105 HD13 0.09 -0.02 0.04 -0.04 0.93 1.00 3nqoB1 LEU 105 HD23 0.05 0.03 0.02 -0.04 0.89 0.94 3nqoB1 GLY 106 H 0.10 0.05 -0.17 -0.55 8.43 7.86 3nqoB1 GLY 106 HA2 -0.12 0.01 0.40 -0.51 4.01 3.79 3nqoB1 GLY 106 HA3 0.02 0.17 0.38 -0.51 4.01 4.07 3nqoB1 LYS 107 H -0.00 0.48 -0.17 -0.55 8.42 8.18 3nqoB1 LYS 107 HA -0.04 0.05 0.41 -0.75 4.32 3.99 3nqoB1 LYS 107 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 3nqoB1 LYS 107 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 3nqoB1 LYS 107 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.38 3nqoB1 LYS 107 HG3 -0.01 0.09 -0.07 -0.04 1.46 1.43 3nqoB1 LYS 107 HD2 -0.00 -0.08 -0.13 -0.04 1.69 1.43 3nqoB1 LYS 107 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.57 3nqoB1 LYS 107 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 3nqoB1 LYS 107 HE3 -0.01 0.12 -0.07 -0.04 2.99 2.99 3nqoB1 LYS 108 H -0.00 0.44 -0.20 -0.55 8.42 8.10 3nqoB1 LYS 108 HA -0.00 -0.02 0.48 -0.75 4.32 4.02 3nqoB1 LYS 108 HB2 0.01 0.00 0.16 -0.04 1.87 2.00 3nqoB1 LYS 108 HB3 0.02 0.11 0.23 -0.04 1.79 2.11 3nqoB1 LYS 108 HG2 0.01 -0.01 -0.19 -0.04 1.46 1.23 3nqoB1 LYS 108 HG3 0.01 -0.06 0.02 -0.04 1.46 1.40 3nqoB1 LYS 108 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 3nqoB1 LYS 108 HD3 0.03 0.02 -0.00 -0.04 1.68 1.69 3nqoB1 LYS 108 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3nqoB1 LYS 108 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 3nqoB1 VAL 109 H -0.05 0.60 -0.09 -0.55 8.24 8.15 3nqoB1 VAL 109 HA -0.03 -0.03 0.29 -0.75 4.13 3.60 3nqoB1 VAL 109 HB -0.29 0.15 0.13 -0.04 2.12 2.07 3nqoB1 VAL 109 HG13 -0.20 -0.02 0.01 -0.04 0.97 0.72 3nqoB1 VAL 109 HG23 -0.01 0.01 0.01 -0.04 0.95 0.91 3nqoB1 VAL 111 HA 0.03 -0.10 0.32 -0.75 4.13 3.63 3nqoB1 VAL 111 HB 0.01 0.13 0.13 -0.04 2.12 2.35 3nqoB1 VAL 111 HG13 0.02 -0.04 -0.06 -0.04 0.97 0.85 3nqoB1 VAL 111 HG23 0.00 0.07 0.09 -0.04 0.95 1.07 3nqoB1 THR 112 H 0.02 0.52 -0.83 -0.55 8.28 7.44 3nqoB1 THR 112 HA 0.04 -0.03 0.44 -0.75 4.39 4.08 3nqoB1 THR 112 HB 0.02 0.11 0.19 -0.04 4.32 4.60 3nqoB1 THR 112 HG23 0.03 -0.03 0.01 -0.04 1.22 1.20 3nqoB1 CYS 113 H 0.04 0.74 0.34 -0.55 8.50 9.08 3nqoB1 CYS 113 HA 0.16 0.06 0.48 -0.75 4.58 4.53 3nqoB1 CYS 113 HB2 0.09 0.07 0.02 -0.04 2.97 3.11 3nqoB1 CYS 113 HB3 -0.31 -0.06 0.01 -0.04 2.97 2.57 3nqoB1 SER 114 H 0.14 0.24 -0.32 -0.55 8.46 7.96 3nqoB1 SER 114 HA 0.20 0.04 0.44 -0.75 4.49 4.42 3nqoB1 SER 114 HB2 0.09 0.14 0.07 -0.04 3.95 4.21 3nqoB1 SER 114 HB3 0.10 -0.04 -0.06 -0.04 3.93 3.90 3nqoB1 ARG 115 H 0.08 0.52 -0.09 -0.55 8.46 8.42 3nqoB1 ARG 115 HA 0.06 -0.01 0.57 -0.75 4.34 4.21 3nqoB1 ARG 115 HB2 0.05 0.03 0.18 -0.04 1.90 2.12 3nqoB1 ARG 115 HB3 0.05 0.20 0.24 -0.04 1.80 2.25 3nqoB1 ARG 115 HG2 0.04 -0.02 0.03 -0.04 1.67 1.68 3nqoB1 ARG 115 HG3 0.05 0.01 -0.15 -0.04 1.67 1.54 3nqoB1 ARG 115 HD2 0.05 -0.00 0.13 -0.04 3.22 3.36 3nqoB1 ARG 115 HD3 0.03 -0.03 0.06 -0.04 3.22 3.25 3nqoB1 THR 116 H 0.09 0.48 -0.03 -0.55 8.28 8.28 3nqoB1 THR 116 HA 0.08 -0.01 0.50 -0.75 4.39 4.21 3nqoB1 THR 116 HB 0.15 0.10 0.04 -0.04 4.32 4.58 3nqoB1 THR 116 HG23 0.01 0.05 -0.29 -0.04 1.22 0.96 3nqoB1 GLY 117 H 0.15 0.58 -0.23 -0.55 8.43 8.38 3nqoB1 GLY 117 HA2 0.01 -0.04 0.50 -0.51 4.01 3.96 3nqoB1 GLY 117 HA3 0.13 0.07 0.31 -0.51 4.01 4.00 3nqoB1 ILE 118 H 0.09 0.42 -0.27 -0.55 8.25 7.95 3nqoB1 ILE 118 HA 0.09 0.03 0.43 -0.75 4.18 3.97 3nqoB1 ILE 118 HB 0.09 0.18 0.20 -0.04 1.89 2.32 3nqoB1 ILE 118 HG12 -0.03 -0.05 0.02 -0.04 1.49 1.39 3nqoB1 ILE 118 HG13 0.05 0.24 0.11 -0.04 1.21 1.56 3nqoB1 ILE 118 HG23 0.13 -0.04 -0.11 -0.04 0.93 0.87 3nqoB1 ILE 118 HD13 0.00 -0.05 0.00 -0.04 0.88 0.80 3nqoB1 ASN 119 H 0.12 0.26 -0.15 -0.55 8.53 8.22 3nqoB1 ASN 119 HA 0.13 0.00 0.48 -0.75 4.76 4.62 3nqoB1 ASN 119 HB2 0.18 0.15 0.13 -0.04 2.88 3.30 3nqoB1 ASN 119 HB3 0.17 -0.07 0.02 -0.04 2.79 2.87 3nqoB1 ASN 119 HD21 0.05 -0.07 -0.01 -0.04 7.03 6.96 3nqoB1 ASN 119 HD22 0.06 0.03 0.02 -0.04 7.74 7.81 3nqoB1 PHE 120 H 0.13 0.43 -0.26 -0.55 8.34 8.09 3nqoB1 PHE 120 HA -0.67 -0.03 0.28 -0.75 4.62 3.44 3nqoB1 PHE 120 HB2 -0.59 0.03 0.08 -0.04 3.15 2.63 3nqoB1 PHE 120 HB3 -0.38 0.18 0.19 -0.04 3.06 3.02 3nqoB1 PHE 120 HD2 -1.13 0.02 0.05 -0.04 7.28 6.18 3nqoB1 PHE 120 HE2 -0.36 -0.02 0.00 -0.04 7.38 6.96 3nqoB1 PHE 120 HZ -0.27 0.04 0.09 -0.04 7.32 7.14 3nqoB1 ALA 122 HA -0.22 -0.08 0.29 -0.75 4.34 3.57 3nqoB1 ALA 122 HB3 -0.17 -0.01 0.09 -0.04 1.41 1.28 3nqoB1 ASP 123 H -0.06 0.53 -0.73 -0.55 8.40 7.59 3nqoB1 ASP 123 HA -0.02 0.05 0.34 -0.75 4.63 4.25 3nqoB1 ASP 123 HB2 -0.02 0.07 0.13 -0.04 2.71 2.85 3nqoB1 ASP 123 HB3 0.04 -0.08 0.01 -0.04 2.70 2.63 3nqoB1 VAL 124 H -0.37 0.75 0.31 -0.55 8.24 8.39 3nqoB1 VAL 124 HA -0.30 0.00 0.43 -0.75 4.13 3.50 3nqoB1 VAL 124 HB -0.92 0.07 0.07 -0.04 2.12 1.30 3nqoB1 VAL 124 HG13 -1.18 -0.03 -0.08 -0.04 0.97 -0.36 3nqoB1 VAL 124 HG23 -1.04 0.01 0.10 -0.04 0.95 -0.02 3nqoB1 PHE 125 H -0.08 0.25 -0.38 -0.55 8.34 7.58 3nqoB1 PHE 125 HA -0.17 0.11 0.72 -0.75 4.62 4.53 3nqoB1 PHE 125 HB2 -0.16 0.11 -0.02 -0.04 3.15 3.03 3nqoB1 PHE 125 HB3 -0.21 -0.05 0.11 -0.04 3.06 2.87 3nqoB1 PHE 125 HD2 -0.85 0.03 -0.09 -0.04 7.28 6.33 3nqoB1 PHE 125 HE2 -0.46 -0.00 -0.07 -0.04 7.38 6.81 3nqoB1 PHE 125 HZ -0.29 0.00 -0.06 -0.04 7.32 6.93 3nqoB1 HIS 126 H 0.15 0.37 -0.24 -0.55 8.41 8.15 3nqoB1 HIS 126 HA 0.01 0.06 0.34 -0.75 4.63 4.29 3nqoB1 HIS 126 HB2 -0.03 0.21 0.25 -0.04 3.26 3.65 3nqoB1 HIS 126 HB3 -0.04 0.17 0.25 -0.04 3.20 3.54 3nqoB1 HIS 126 HD2 -0.00 -0.00 -0.14 -0.04 6.97 6.78 3nqoB1 HIS 126 HE1 -0.00 -0.06 0.02 -0.04 7.75 7.67 3nqoB1 GLU 127 H -0.34 0.08 -0.30 -0.55 8.60 7.49 3nqoB1 GLU 127 HA -0.16 0.19 0.69 -0.75 4.29 4.25 3nqoB1 GLU 127 HB2 -0.23 0.01 0.03 -0.04 2.09 1.87 3nqoB1 GLU 127 HB3 -0.21 -0.07 0.03 -0.04 1.99 1.69 3nqoB1 GLU 127 HG2 -0.15 0.02 0.03 -0.04 2.34 2.21 3nqoB1 GLU 127 HG3 -0.48 0.03 -0.02 -0.04 2.34 1.83 3nqoB1 PHE 128 H 0.32 0.49 -0.23 -0.55 8.34 8.37 3nqoB1 PHE 128 HA -0.01 -0.03 0.58 -0.75 4.62 4.40 3nqoB1 PHE 128 HB2 0.06 0.23 0.15 -0.04 3.15 3.54 3nqoB1 PHE 128 HB3 -0.01 0.01 -0.06 -0.04 3.06 2.96 3nqoB1 PHE 128 HD2 0.03 -0.09 -0.14 -0.04 7.28 7.04 3nqoB1 PHE 128 HE2 0.04 0.03 -0.02 -0.04 7.38 7.38 3nqoB1 PHE 128 HZ 0.06 -0.00 -0.02 -0.04 7.32 7.32 3nqoB1 THR 129 H 0.01 0.07 0.20 -0.55 8.28 8.01 3nqoB1 THR 129 HA 0.05 0.27 0.78 -0.75 4.39 4.74 3nqoB1 THR 129 HB 0.03 -0.07 0.18 -0.04 4.32 4.42 3nqoB1 THR 129 HG23 -0.00 0.07 0.09 -0.04 1.22 1.33 3nqoB1 LYS 130 H 0.04 0.22 0.14 -0.55 8.42 8.27 3nqoB1 LYS 130 HA 0.02 0.18 0.45 -0.75 4.32 4.23 3nqoB1 LYS 130 HB2 0.03 0.12 0.12 -0.04 1.87 2.11 3nqoB1 LYS 130 HB3 0.03 -0.05 0.16 -0.04 1.79 1.89 3nqoB1 ASP 131 H 0.04 0.10 -0.08 -0.55 8.40 7.91 3nqoB1 ASP 131 HA 0.05 0.00 0.41 -0.75 4.63 4.33 3nqoB1 ASP 131 HB2 0.03 0.00 0.10 -0.04 2.71 2.80 3nqoB1 ASP 131 HB3 0.03 -0.04 0.07 -0.04 2.70 2.71 3nqoB1 GLU 132 H 0.06 0.11 -0.26 -0.55 8.60 7.96 3nqoB1 GLU 132 HA 0.08 0.07 0.44 -0.75 4.29 4.12 3nqoB1 GLU 132 HB2 0.12 0.10 0.14 -0.04 2.09 2.41 3nqoB1 GLU 132 HB3 0.07 0.07 0.05 -0.04 1.99 2.14 3nqoB1 GLU 132 HG2 -0.03 0.04 0.05 -0.04 2.34 2.37 3nqoB1 GLU 132 HG3 -0.00 -0.12 0.06 -0.04 2.34 2.24 3nqoB1 LEU 133 H 0.12 0.39 -0.26 -0.55 8.37 8.08 3nqoB1 LEU 133 HA 0.02 0.07 0.49 -0.75 4.35 4.17 3nqoB1 LEU 133 HB2 -0.03 0.10 0.15 -0.04 1.64 1.82 3nqoB1 LEU 133 HB3 -0.18 -0.01 -0.08 -0.04 1.64 1.33 3nqoB1 LEU 133 HG -0.05 0.06 -0.05 -0.04 1.64 1.56 3nqoB1 LEU 133 HD13 -0.20 -0.00 -0.07 -0.04 0.93 0.61 3nqoB1 LEU 133 HD23 -1.06 -0.00 -0.01 -0.04 0.89 -0.22 3nqoB1 GLU 134 H 0.09 0.46 -0.05 -0.55 8.60 8.55 3nqoB1 GLU 134 HA 0.29 0.06 0.54 -0.75 4.29 4.42 3nqoB1 GLU 134 HB2 0.08 0.03 0.18 -0.04 2.09 2.34 3nqoB1 GLU 134 HB3 0.08 -0.01 -0.01 -0.04 1.99 2.00 3nqoB1 GLU 134 HG2 0.21 0.01 0.04 -0.04 2.34 2.55 3nqoB1 GLU 134 HG3 0.14 0.04 0.04 -0.04 2.34 2.52 3nqoB1 THR 135 H 0.09 0.46 -0.17 -0.55 8.28 8.12 3nqoB1 THR 135 HA 0.05 0.03 0.44 -0.75 4.39 4.15 3nqoB1 THR 135 HB 0.08 0.08 0.16 -0.04 4.32 4.61 3nqoB1 THR 135 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.16 3nqoB1 LEU 136 H 0.15 0.59 -0.09 -0.55 8.37 8.48 3nqoB1 LEU 136 HA 0.13 -0.01 0.34 -0.75 4.35 4.07 3nqoB1 LEU 136 HB2 0.25 0.02 0.15 -0.04 1.64 2.03 3nqoB1 LEU 136 HB3 0.12 0.08 0.22 -0.04 1.64 2.02 3nqoB1 LEU 136 HG 0.13 0.01 -0.16 -0.04 1.64 1.58 3nqoB1 LEU 136 HD13 0.14 -0.02 0.03 -0.04 0.93 1.05 3nqoB1 LEU 136 HD23 0.14 -0.00 -0.01 -0.04 0.89 0.98 3nqoB1 TRP 137 H 0.27 0.62 -0.12 -0.55 7.97 8.19 3nqoB1 TRP 137 HA -0.01 0.01 0.33 -0.75 4.62 4.20 3nqoB1 TRP 137 HB2 -0.07 0.05 0.13 -0.04 3.23 3.29 3nqoB1 TRP 137 HB3 -0.03 0.05 0.17 -0.04 3.23 3.38 3nqoB1 TRP 137 HD1 -0.01 -0.02 0.07 -0.04 7.22 7.22 3nqoB1 TRP 137 HE1 -0.02 -0.00 -0.02 -0.04 10.20 10.12 3nqoB1 TRP 137 HE3 -0.04 -0.02 -0.01 -0.04 7.59 7.49 3nqoB1 TRP 137 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.36 3nqoB1 TRP 137 HZ3 -0.03 -0.04 -0.02 -0.04 7.13 7.01 3nqoB1 TRP 137 HH2 -0.01 -0.00 -0.02 -0.04 7.19 7.11 3nqoB1 SER 138 H 0.07 0.58 -0.14 -0.55 8.46 8.42 3nqoB1 SER 138 HA -0.25 -0.01 0.49 -0.75 4.49 3.97 3nqoB1 SER 138 HB2 -0.11 0.01 0.14 -0.04 3.95 3.95 3nqoB1 SER 138 HB3 -0.01 0.13 0.19 -0.04 3.93 4.20 3nqoB1 LEU 139 H 0.06 0.55 -0.11 -0.55 8.37 8.32 3nqoB1 LEU 139 HA 0.03 -0.01 0.46 -0.75 4.35 4.09 3nqoB1 LEU 139 HB2 0.08 0.08 0.13 -0.04 1.64 1.88 3nqoB1 LEU 139 HB3 0.06 -0.04 0.05 -0.04 1.64 1.66 3nqoB1 LEU 139 HG 0.04 0.11 0.06 -0.04 1.64 1.81 3nqoB1 LEU 139 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.87 3nqoB1 LEU 139 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 3nqoB1 LEU 140 H 0.11 0.54 -0.07 -0.55 8.37 8.40 3nqoB1 LEU 140 HA 0.12 0.03 0.50 -0.75 4.35 4.25 3nqoB1 LEU 140 HB2 0.21 0.08 0.15 -0.04 1.64 2.03 3nqoB1 LEU 140 HB3 0.17 -0.02 0.04 -0.04 1.64 1.78 3nqoB1 LEU 140 HG 0.13 0.13 0.05 -0.04 1.64 1.91 3nqoB1 LEU 140 HD13 0.13 -0.03 -0.06 -0.04 0.93 0.93 3nqoB1 LEU 140 HD23 0.10 -0.02 0.00 -0.04 0.89 0.93 3nqoB1 LYS 141 H 0.06 0.55 -0.03 -0.55 8.42 8.44 3nqoB1 LYS 141 HA 0.09 0.01 0.54 -0.75 4.32 4.20 3nqoB1 LYS 141 HB2 -0.15 0.09 0.16 -0.04 1.87 1.94 3nqoB1 LYS 141 HB3 -0.08 -0.09 -0.01 -0.04 1.79 1.56 3nqoB1 LYS 141 HG2 -0.02 -0.05 0.05 -0.04 1.46 1.40 3nqoB1 LYS 141 HG3 -0.15 0.14 0.06 -0.04 1.46 1.47 3nqoB1 LYS 141 HD2 -0.25 -0.03 -0.01 -0.04 1.69 1.36 3nqoB1 LYS 141 HD3 -0.21 -0.05 -0.02 -0.04 1.68 1.37 3nqoB1 LYS 141 HE2 -2.04 -0.00 -0.14 -0.04 2.99 0.77 3nqoB1 LYS 141 HE3 -0.68 0.03 -0.05 -0.04 2.99 2.24 3nqoB1 LYS 142 H 0.03 0.39 -0.29 -0.55 8.42 8.00 3nqoB1 LYS 142 HA 0.05 -0.03 0.30 -0.75 4.32 3.88 3nqoB1 LYS 142 HB2 0.02 -0.01 0.10 -0.04 1.87 1.93 3nqoB1 LYS 142 HB3 0.05 0.17 0.17 -0.04 1.79 2.14 3nqoB1 LYS 142 HG2 0.06 0.00 0.07 -0.04 1.46 1.55 3nqoB1 LYS 142 HG3 0.04 -0.05 0.05 -0.04 1.46 1.45 3nqoB1 LYS 142 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 3nqoB1 LYS 142 HD3 0.03 -0.04 0.02 -0.04 1.68 1.66 3nqoB1 LYS 142 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 3nqoB1 LYS 142 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 3nqoB1 TYR 144 HA 0.17 -0.09 0.37 -0.75 4.56 4.25 3nqoB1 TYR 144 HB2 0.10 0.08 0.18 -0.04 3.06 3.38 3nqoB1 TYR 144 HB3 0.07 0.05 0.09 -0.04 2.98 3.15 3nqoB1 TYR 144 HD2 0.07 0.00 -0.07 -0.04 7.15 7.11 3nqoB1 TYR 144 HE2 0.06 0.06 -0.20 -0.04 6.85 6.73 3nqoB1 ARG 145 H 0.20 0.49 -0.59 -0.55 8.46 8.01 3nqoB1 ARG 145 HA 0.04 0.31 0.57 -0.75 4.34 4.50 3nqoB1 ARG 145 HB2 0.05 -0.15 -0.07 -0.04 1.90 1.68 3nqoB1 ARG 145 HB3 0.13 -0.03 -0.05 -0.04 1.80 1.80 3nqoB1 ARG 145 HG2 0.09 0.27 0.06 -0.04 1.67 2.05 3nqoB1 ARG 145 HG3 0.06 -0.04 -0.08 -0.04 1.67 1.57 3nqoB1 ARG 145 HD2 0.03 -0.07 -0.05 -0.04 3.22 3.08 3nqoB1 ARG 145 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 3nqoB1 PHE 146 H 0.28 0.27 -0.28 -0.55 8.34 8.05 3nqoB1 PHE 146 HA 0.01 0.05 0.29 -0.75 4.62 4.22 3nqoB1 PHE 146 HB2 0.01 -0.05 0.07 -0.04 3.15 3.13 3nqoB1 PHE 146 HB3 0.01 0.09 0.02 -0.04 3.06 3.15 3nqoB1 PHE 146 HD2 -0.02 0.05 -0.12 -0.04 7.28 7.15 3nqoB1 PHE 146 HE2 -0.04 0.00 -0.03 -0.04 7.38 7.27 3nqoB1 PHE 146 HZ -0.02 -0.03 -0.02 -0.04 7.32 7.20 3nqoB1 ASN 147 H -0.76 0.17 -0.30 -0.55 8.53 7.08 3nqoB1 ASN 147 HA -0.31 0.17 0.83 -0.75 4.76 4.69 3nqoB1 ASN 147 HB2 -0.36 -0.03 0.16 -0.04 2.88 2.61 3nqoB1 ASN 147 HB3 -1.26 -0.01 0.02 -0.04 2.79 1.50 3nqoB1 ASN 147 HD21 -0.22 0.05 -0.01 -0.04 7.03 6.80 3nqoB1 ASN 147 HD22 -0.26 -0.05 0.01 -0.04 7.74 7.40 3nqoB1 GLY 148 H -0.12 0.66 -0.18 -0.55 8.43 8.23 3nqoB1 GLY 148 HA2 -0.04 0.02 0.30 -0.51 4.01 3.78 3nqoB1 GLY 148 HA3 -0.06 0.09 0.66 -0.51 4.01 4.19 3nqoB1 GLU 149 H -0.11 0.10 -0.21 -0.55 8.60 7.83 3nqoB1 GLU 149 HA 0.01 0.10 0.78 -0.75 4.29 4.42 3nqoB1 GLU 149 HB2 -0.07 -0.00 0.03 -0.04 2.09 2.01 3nqoB1 GLU 149 HB3 0.02 0.08 -0.06 -0.04 1.99 1.99 3nqoB1 GLU 150 H 0.06 0.10 0.12 -0.55 8.60 8.33 3nqoB1 GLU 150 HA 0.19 0.14 0.43 -0.75 4.29 4.31 3nqoB1 GLU 150 HB2 0.02 -0.02 0.04 -0.04 2.09 2.09 3nqoB1 GLU 150 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 3nqoB1 GLU 150 HG2 0.04 0.04 -0.06 -0.04 2.34 2.31 3nqoB1 GLU 150 HG3 0.03 -0.02 -0.18 -0.04 2.34 2.13 3nqoB1 GLN 151 H -0.07 0.08 0.10 -0.55 8.47 8.04 3nqoB1 GLN 151 HA -0.64 0.13 0.23 -0.75 4.36 3.33 3nqoB1 GLN 151 HB2 -0.67 0.06 0.12 -0.04 2.15 1.62 3nqoB1 GLN 151 HB3 -0.21 -0.10 0.02 -0.04 2.02 1.69 3nqoB1 GLN 151 HG2 -0.29 0.04 -0.10 -0.04 2.40 2.00 3nqoB1 GLN 151 HG3 -0.82 0.07 0.01 -0.04 2.39 1.60 3nqoB1 GLN 151 HE21 0.17 -0.09 -0.04 -0.04 6.97 6.98 3nqoB1 GLN 151 HE22 0.10 0.18 -0.09 -0.04 7.69 7.84 3nqoB1 ASP 152 H -0.13 0.32 0.04 -0.55 8.40 8.08 3nqoB1 ASP 152 HA -0.06 0.04 0.71 -0.75 4.63 4.57 3nqoB1 ASP 152 HB2 -0.03 0.01 -0.01 -0.04 2.71 2.63 3nqoB1 ASP 152 HB3 -0.07 0.08 0.11 -0.04 2.70 2.79 3nqoB1 GLY 153 H -0.02 0.06 -0.14 -0.55 8.43 7.78 3nqoB1 GLY 153 HA2 0.13 0.15 0.25 -0.51 4.01 4.03 3nqoB1 GLY 153 HA3 0.12 -0.07 0.28 -0.51 4.01 3.83 3nqoB1 PHE 154 H 0.21 0.13 0.02 -0.55 8.34 8.14 3nqoB1 PHE 154 HA -0.23 0.30 0.32 -0.75 4.62 4.26 3nqoB1 PHE 154 HB2 -0.13 -0.04 0.02 -0.04 3.15 2.96 3nqoB1 PHE 154 HB3 -0.29 0.01 -0.01 -0.04 3.06 2.73 3nqoB1 PHE 154 HD2 -0.41 -0.08 -0.10 -0.04 7.28 6.64 3nqoB1 PHE 154 HE2 -0.10 0.02 -0.12 -0.04 7.38 7.14 3nqoB1 PHE 154 HZ -0.05 0.02 -0.07 -0.04 7.32 7.18 3nqoB1 GLU 164 HA -0.02 0.05 0.24 -0.75 4.29 3.80 3nqoB1 GLU 164 HB2 -0.01 0.03 0.08 -0.04 2.09 2.15 3nqoB1 GLU 164 HB3 -0.01 -0.22 0.15 -0.04 1.99 1.87 3nqoB1 GLU 164 HG2 -0.02 0.09 -0.11 -0.04 2.34 2.26 3nqoB1 GLU 164 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.28 3nqoB1 GLU 165 H -0.01 -0.11 0.09 -0.55 8.60 8.02 3nqoB1 GLU 165 HA -0.02 0.14 0.38 -0.75 4.29 4.04 3nqoB1 GLU 165 HB2 -0.02 0.17 -0.43 -0.04 2.09 1.77 3nqoB1 GLU 165 HB3 -0.00 -0.11 -0.34 -0.04 1.99 1.49 3nqoB1 GLU 165 HG2 0.03 -0.02 -0.23 -0.04 2.34 2.08 3nqoB1 GLU 165 HG3 0.00 -0.03 -0.07 -0.04 2.34 2.19 3nqoB1 ILE 166 H -0.01 0.17 0.13 -0.55 8.25 7.99 3nqoB1 ILE 166 HA -0.02 0.12 0.53 -0.75 4.18 4.06 3nqoB1 ILE 166 HB -0.01 -0.09 0.19 -0.04 1.89 1.95 3nqoB1 ILE 166 HG12 -0.02 0.04 0.06 -0.04 1.49 1.54 3nqoB1 ILE 166 HG13 -0.01 -0.01 0.10 -0.04 1.21 1.25 3nqoB1 ILE 166 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.75 3nqoB1 ILE 166 HD13 -0.00 0.01 0.04 -0.04 0.88 0.89 3nqoB1 ASP 167 H -0.01 0.04 -0.04 -0.55 8.40 7.85 3nqoB1 ASP 167 HA -0.01 0.08 0.22 -0.75 4.63 4.17 3nqoB1 LYS 168 H -0.01 0.08 -0.58 -0.55 8.42 7.36 3nqoB1 LYS 168 HA -0.00 0.06 0.38 -0.75 4.32 4.00 3nqoB1 LYS 168 HB2 -0.01 0.14 -0.03 -0.04 1.87 1.93 3nqoB1 LYS 168 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 3nqoB1 LYS 168 HG2 -0.01 -0.07 -0.18 -0.04 1.46 1.16 3nqoB1 LYS 168 HG3 -0.01 0.05 -0.09 -0.04 1.46 1.37 3nqoB1 LYS 168 HD2 -0.01 -0.14 -0.30 -0.04 1.69 1.20 3nqoB1 LYS 168 HD3 -0.01 0.09 -0.13 -0.04 1.68 1.59 3nqoB1 LYS 168 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 3nqoB1 LYS 168 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 3nqoB1 ILE 169 H -0.01 0.40 -0.17 -0.55 8.25 7.91 3nqoB1 ILE 169 HA -0.00 -0.00 0.48 -0.75 4.18 3.90 3nqoB1 ILE 169 HB -0.03 0.08 0.17 -0.04 1.89 2.07 3nqoB1 ILE 169 HG12 -0.02 -0.02 -0.01 -0.04 1.49 1.40 3nqoB1 ILE 169 HG13 -0.02 0.07 0.02 -0.04 1.21 1.25 3nqoB1 ILE 169 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.73 3nqoB1 ILE 169 HD13 -0.06 -0.02 -0.01 -0.04 0.88 0.76 3nqoB1 LYS 170 H 0.00 0.09 0.25 -0.55 8.42 8.21 3nqoB1 LYS 170 HA 0.00 0.20 0.49 -0.75 4.32 4.26 3nqoB1 LYS 170 HB2 0.01 0.02 0.19 -0.04 1.87 2.05 3nqoB1 LYS 170 HB3 0.01 -0.17 0.12 -0.04 1.79 1.71 3nqoB1 LYS 170 HG2 0.01 -0.06 0.07 -0.04 1.46 1.43 3nqoB1 LYS 170 HG3 0.00 0.15 -0.05 -0.04 1.46 1.53 3nqoB1 LYS 170 HD2 0.01 0.03 0.04 -0.04 1.69 1.72 3nqoB1 LYS 170 HD3 0.01 0.12 0.10 -0.04 1.68 1.87 3nqoB1 LYS 170 HE2 0.01 -0.07 0.06 -0.04 2.99 2.95 3nqoB1 LYS 170 HE3 0.01 -0.05 0.04 -0.04 2.99 2.95 3nqoB1 SER 171 H 0.01 0.17 0.19 -0.55 8.46 8.28 3nqoB1 SER 171 HA 0.01 0.14 0.23 -0.75 4.49 4.12 3nqoB1 SER 171 HB2 0.01 0.04 0.11 -0.04 3.95 4.07 3nqoB1 SER 171 HB3 0.01 0.07 0.15 -0.04 3.93 4.12 3nqoB1 GLU 172 H 0.02 0.10 -0.09 -0.55 8.60 8.08 3nqoB1 GLU 172 HA 0.03 0.07 0.41 -0.75 4.29 4.04 3nqoB1 GLU 172 HB2 0.02 0.05 0.06 -0.04 2.09 2.18 3nqoB1 GLU 172 HB3 0.02 0.01 0.09 -0.04 1.99 2.07 3nqoB1 GLU 172 HG2 0.02 0.05 0.00 -0.04 2.34 2.37 3nqoB1 GLU 172 HG3 0.02 -0.12 0.00 -0.04 2.34 2.20 3nqoB1 ALA 173 H 0.02 0.19 -0.26 -0.55 8.40 7.81 3nqoB1 ALA 173 HA 0.05 0.07 0.53 -0.75 4.34 4.24 3nqoB1 ALA 173 HB3 0.02 0.06 0.12 -0.04 1.41 1.57 3nqoB1 LEU 174 H 0.02 0.32 -0.15 -0.55 8.37 8.02 3nqoB1 LEU 174 HA 0.05 0.08 0.29 -0.75 4.35 4.02 3nqoB1 LEU 174 HB2 0.02 0.06 0.10 -0.04 1.64 1.77 3nqoB1 LEU 174 HB3 0.02 -0.02 0.02 -0.04 1.64 1.62 3nqoB1 LEU 174 HG -0.03 0.02 -0.05 -0.04 1.64 1.54 3nqoB1 LEU 174 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.78 3nqoB1 LEU 174 HD23 -0.17 0.00 -0.04 -0.04 0.89 0.65 3nqoB1 GLU 175 H 0.05 0.49 -0.09 -0.55 8.60 8.50 3nqoB1 GLU 175 HA 0.06 0.03 0.55 -0.75 4.29 4.18 3nqoB1 GLU 175 HB2 0.04 0.05 0.17 -0.04 2.09 2.30 3nqoB1 GLU 175 HB3 0.03 -0.03 -0.02 -0.04 1.99 1.93 3nqoB1 GLU 175 HG2 0.03 -0.02 0.03 -0.04 2.34 2.33 3nqoB1 GLU 175 HG3 0.03 0.04 0.04 -0.04 2.34 2.42 3nqoB1 GLU 176 H 0.07 0.61 -0.07 -0.55 8.60 8.65 3nqoB1 GLU 176 HA 0.04 -0.00 0.52 -0.75 4.29 4.10 3nqoB1 GLU 176 HB2 0.04 -0.03 0.12 -0.04 2.09 2.18 3nqoB1 GLU 176 HB3 0.07 0.10 0.17 -0.04 1.99 2.30 3nqoB1 GLU 176 HG2 0.06 0.05 -0.25 -0.04 2.34 2.16 3nqoB1 GLU 176 HG3 0.03 -0.09 0.06 -0.04 2.34 2.30 3nqoB1 PHE 177 H 0.21 0.69 -0.06 -0.55 8.34 8.63 3nqoB1 PHE 177 HA 0.02 0.05 0.46 -0.75 4.62 4.40 3nqoB1 PHE 177 HB2 0.02 0.03 0.06 -0.04 3.15 3.22 3nqoB1 PHE 177 HB3 0.01 0.05 0.17 -0.04 3.06 3.25 3nqoB1 PHE 177 HD2 0.01 0.15 -0.03 -0.04 7.28 7.37 3nqoB1 PHE 177 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.34 3nqoB1 PHE 177 HZ -0.02 -0.04 -0.02 -0.04 7.32 7.20 3nqoB1 ALA 178 H 0.19 0.55 -0.16 -0.55 8.40 8.43 3nqoB1 ALA 178 HA -0.05 0.04 0.46 -0.75 4.34 4.04 3nqoB1 ALA 178 HB3 0.08 0.01 0.12 -0.04 1.41 1.58 3nqoB1 LYS 179 H 0.01 0.47 -0.15 -0.55 8.42 8.19 3nqoB1 LYS 179 HA -0.02 -0.03 0.44 -0.75 4.32 3.97 3nqoB1 LYS 179 HB2 0.00 0.12 0.20 -0.04 1.87 2.15 3nqoB1 LYS 179 HB3 -0.01 -0.09 0.04 -0.04 1.79 1.69 3nqoB1 LYS 179 HG2 0.00 -0.07 0.02 -0.04 1.46 1.37 3nqoB1 LYS 179 HG3 0.01 0.11 0.08 -0.04 1.46 1.63 3nqoB1 LYS 179 HD2 0.02 0.03 -0.05 -0.04 1.69 1.65 3nqoB1 LYS 179 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.60 3nqoB1 LYS 179 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 3nqoB1 LYS 179 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 3nqoB1 ARG 180 H -0.05 0.71 0.01 -0.55 8.46 8.58 3nqoB1 ARG 180 HA -0.06 0.00 0.46 -0.75 4.34 3.99 3nqoB1 ARG 180 HB2 -0.08 0.00 0.10 -0.04 1.90 1.88 3nqoB1 ARG 180 HB3 -0.05 0.00 -0.06 -0.04 1.80 1.65 3nqoB1 ARG 180 HG2 -0.01 0.00 0.02 -0.04 1.67 1.63 3nqoB1 ARG 180 HG3 -0.00 0.05 0.06 -0.04 1.67 1.74 3nqoB1 ARG 180 HD2 0.04 -0.09 -0.04 -0.04 3.22 3.10 3nqoB1 ARG 180 HD3 0.04 0.07 -0.02 -0.04 3.22 3.27 3nqoB1 ARG 181 H -0.25 0.62 -0.07 -0.55 8.46 8.21 3nqoB1 ARG 181 HA -0.09 0.18 0.52 -0.75 4.34 4.19 3nqoB1 ARG 181 HB2 -0.56 -0.01 0.14 -0.04 1.90 1.44 3nqoB1 ARG 181 HB3 -0.40 0.08 0.20 -0.04 1.80 1.64 3nqoB1 ARG 181 HG2 -0.09 -0.04 -0.25 -0.04 1.67 1.25 3nqoB1 ARG 181 HG3 -0.06 0.06 -0.00 -0.04 1.67 1.63 3nqoB1 ARG 181 HD2 -0.17 0.01 -0.02 -0.04 3.22 3.00 3nqoB1 ARG 181 HD3 -0.16 -0.06 -0.02 -0.04 3.22 2.94 3nqoB1 ASN 182 H -0.07 0.36 -0.21 -0.55 8.53 8.06 3nqoB1 ASN 182 HA -0.00 0.17 0.44 -0.75 4.76 4.61 3nqoB1 ASN 182 HB2 -0.02 0.08 0.13 -0.04 2.88 3.03 3nqoB1 ASN 182 HB3 -0.00 -0.07 0.08 -0.04 2.79 2.75 3nqoB1 ASN 182 HD21 -0.01 -0.10 0.03 -0.04 7.03 6.91 3nqoB1 ASN 182 HD22 -0.04 0.47 0.19 -0.04 7.74 8.31 3nqoB1 ARG 183 H -0.03 0.26 -0.41 -0.55 8.46 7.72 3nqoB1 ARG 183 HA -0.03 -0.03 0.32 -0.75 4.34 3.85 3nqoB1 ARG 183 HB2 0.01 0.12 0.03 -0.04 1.90 2.02 3nqoB1 ARG 183 HB3 -0.02 -0.07 0.18 -0.04 1.80 1.86 3nqoB1 ARG 183 HG2 0.02 0.17 -0.19 -0.04 1.67 1.63 3nqoB1 ARG 183 HG3 -0.00 -0.08 -0.02 -0.04 1.67 1.52 3nqoB1 ARG 183 HD2 -0.10 -0.11 0.06 -0.04 3.22 3.03 3nqoB1 ARG 183 HD3 -0.09 0.07 0.11 -0.04 3.22 3.27 3nqoB1 VAL 184 H -0.02 0.19 -0.16 -0.55 8.24 7.71 3nqoB1 VAL 184 HA -0.00 0.11 0.27 -0.75 4.13 3.75 3nqoB1 VAL 184 HB -0.00 -0.05 -0.06 -0.04 2.12 1.97 3nqoB1 VAL 184 HG13 -0.00 0.00 -0.02 -0.04 0.97 0.91 3nqoB1 VAL 184 HG23 -0.01 0.02 0.07 -0.04 0.95 0.99 3nqoB1 ASN 185 H -0.01 0.04 -0.19 -0.55 8.53 7.81 3nqoB1 ASN 185 HA -0.01 -0.04 0.31 -0.75 4.76 4.27 3nqoB1 ASN 185 HB2 -0.01 -0.03 0.02 -0.04 2.88 2.82 3nqoB1 ASN 185 HB3 -0.02 0.02 -0.03 -0.04 2.79 2.73 3nqoB1 ASN 185 HD21 -0.01 -0.02 -0.17 -0.04 7.03 6.79 3nqoB1 ASN 185 HD22 -0.02 -0.01 -0.18 -0.04 7.74 7.49 3nqoB1 LYS 186 H -0.00 0.08 0.15 -0.55 8.42 8.09 3nqoB1 LYS 186 HA -0.00 0.14 0.71 -0.75 4.32 4.41 3nqoB1 ASN 187 H -0.01 0.32 0.06 -0.55 8.53 8.35 3nqoB1 ASN 187 HA -0.01 -0.04 0.41 -0.75 4.76 4.36 3nqoB1 ASN 187 HB2 -0.01 0.00 0.11 -0.04 2.88 2.94 3nqoB1 ASN 187 HB3 -0.01 0.09 -0.07 -0.04 2.79 2.75 3nqoB1 ASN 187 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 3nqoB1 ASN 187 HD22 -0.01 0.00 -0.00 -0.04 7.74 7.69 3nqoB1 ASP 188 H -0.01 0.05 0.06 -0.55 8.40 7.95 3nqoB1 ASP 188 HA -0.01 0.18 0.37 -0.75 4.63 4.42 3nqoB1 ASP 188 HB2 -0.01 0.01 0.06 -0.04 2.71 2.73 3nqoB1 ASP 188 HB3 -0.01 0.04 0.06 -0.04 2.70 2.75