============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 7 0.900 17.721 95.931 -22.353 -99.200 -91.000 PHE 8 1.000 15.354 102.046 -20.343 -99.200 -91.000 HIS 10 0.900 20.798 104.242 -25.635 -99.200 -91.000 TYR 14 0.840 19.907 110.280 -33.887 -99.200 -91.000 TRP 15 1.040 13.152 105.310 -36.770 -99.200 -91.000 TRP6 15 1.020 11.533 103.779 -37.563 -99.200 -91.000 PHE 22 1.000 13.154 92.445 -34.826 -99.200 -91.000 PHE 24 1.000 6.381 98.936 -24.805 -99.200 -91.000 HIS 31 0.900 12.851 104.741 -31.419 -99.200 -91.000 PHE 42 1.000 16.405 89.112 -23.318 -99.200 -91.000 PHE 61 1.000 31.455 85.307 -26.061 -99.200 -91.000 PHE 82 1.000 38.345 80.832 -29.595 -99.200 -91.000 PHE 83 1.000 39.702 88.800 -24.895 -99.200 -91.000 HIS 86 0.900 41.992 97.280 -27.327 -99.200 -91.000 TRP 88 1.040 36.558 91.763 -36.052 -99.200 -91.000 TRP6 88 1.020 36.520 91.143 -38.330 -99.200 -91.000 TRP 96 1.040 42.725 82.179 -39.096 -99.200 -91.000 TRP6 96 1.020 44.404 80.522 -39.249 -99.200 -91.000 PHE 118 1.000 62.331 90.420 -24.671 -99.200 -91.000 PHE 154 1.000 26.499 87.454 -27.723 -99.200 -91.000 HIS 160 0.900 32.510 101.038 -33.036 -99.200 -91.000 HIS 162 0.900 31.206 98.697 -40.020 -99.200 -91.000 PHE 176 1.000 24.726 82.634 -32.392 -99.200 -91.000 PHE 190 1.000 20.172 82.029 -33.894 -99.200 -91.000 TYR 205 0.840 21.549 87.960 -24.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbbB1 MET 8 HA 0.05 -0.02 0.15 -0.75 4.52 3.93 2qbbB1 MET 8 HB2 0.03 -0.32 0.17 -0.04 2.15 1.98 2qbbB1 MET 8 HB3 0.06 -0.02 -0.00 -0.04 2.03 2.02 2qbbB1 MET 8 HG2 0.04 0.02 0.01 -0.04 2.63 2.66 2qbbB1 MET 8 HG3 0.06 0.04 0.02 -0.04 2.56 2.64 2qbbB1 MET 8 HE3 0.02 0.01 0.02 -0.04 2.10 2.11 2qbbB1 LEU 9 H 0.01 0.16 0.06 -0.55 8.37 8.05 2qbbB1 LEU 9 HA 0.00 0.05 0.36 -0.75 4.35 4.01 2qbbB1 LEU 9 HB2 -0.01 0.06 -0.10 -0.04 1.64 1.55 2qbbB1 LEU 9 HB3 -0.03 0.05 0.15 -0.04 1.64 1.76 2qbbB1 LEU 9 HG -0.01 0.01 -0.06 -0.04 1.64 1.54 2qbbB1 LEU 9 HD13 -0.00 0.00 -0.00 -0.04 0.93 0.89 2qbbB1 LEU 9 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 2qbbB1 LYS 10 H -0.04 0.28 0.30 -0.55 8.42 8.41 2qbbB1 LYS 10 HA -0.01 0.06 0.32 -0.75 4.32 3.93 2qbbB1 LYS 10 HB2 -0.08 0.05 -0.05 -0.04 1.87 1.75 2qbbB1 LYS 10 HB3 -0.04 -0.01 0.06 -0.04 1.79 1.76 2qbbB1 LYS 10 HG2 -0.03 -0.01 0.04 -0.04 1.46 1.42 2qbbB1 LYS 10 HG3 -0.05 0.01 0.17 -0.04 1.46 1.55 2qbbB1 LYS 10 HD2 -0.07 0.04 -0.00 -0.04 1.69 1.61 2qbbB1 LYS 10 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.59 2qbbB1 LYS 10 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.89 2qbbB1 LYS 10 HE3 -0.05 0.02 0.01 -0.04 2.99 2.93 2qbbB1 ALA 11 H -0.03 0.53 -0.78 -0.55 8.40 7.58 2qbbB1 ALA 11 HA 0.06 0.05 0.27 -0.75 4.34 3.97 2qbbB1 ALA 11 HB3 0.10 0.00 -0.07 -0.04 1.41 1.40 2qbbB1 GLY 12 H 0.05 0.39 -0.48 -0.55 8.43 7.84 2qbbB1 GLY 12 HA2 0.09 -0.02 0.43 -0.51 4.01 4.01 2qbbB1 GLY 12 HA3 0.06 0.04 0.32 -0.51 4.01 3.93 2qbbB1 VAL 13 H 0.15 0.50 -0.73 -0.55 8.24 7.62 2qbbB1 VAL 13 HA 0.05 0.13 0.70 -0.75 4.13 4.24 2qbbB1 VAL 13 HB 0.02 0.06 0.11 -0.04 2.12 2.27 2qbbB1 VAL 13 HG13 0.00 -0.04 0.09 -0.04 0.97 0.98 2qbbB1 VAL 13 HG23 0.03 0.03 -0.33 -0.04 0.95 0.64 2qbbB1 HIS 14 H -0.09 0.05 0.08 -0.55 8.41 7.90 2qbbB1 HIS 14 HA -0.50 -0.02 0.43 -0.75 4.63 3.79 2qbbB1 HIS 14 HB2 -0.17 -0.11 0.22 -0.04 3.26 3.16 2qbbB1 HIS 14 HB3 -0.11 0.18 -0.21 -0.04 3.20 3.02 2qbbB1 HIS 14 HD2 0.01 0.22 0.12 -0.04 6.97 7.27 2qbbB1 HIS 14 HE1 0.02 0.05 0.10 -0.04 7.75 7.88 2qbbB1 PHE 15 H -0.53 0.14 0.23 -0.55 8.34 7.63 2qbbB1 PHE 15 HA -0.49 0.05 0.42 -0.75 4.62 3.84 2qbbB1 PHE 15 HB2 -0.15 -0.20 0.29 -0.04 3.15 3.06 2qbbB1 PHE 15 HB3 -0.17 0.03 0.13 -0.04 3.06 3.01 2qbbB1 PHE 15 HD2 -0.06 -0.04 -0.04 -0.04 7.28 7.09 2qbbB1 PHE 15 HE2 -0.03 -0.01 -0.09 -0.04 7.38 7.21 2qbbB1 PHE 15 HZ -0.04 -0.03 -0.06 -0.04 7.32 7.15 2qbbB1 GLY 16 H 0.41 0.08 0.27 -0.55 8.43 8.64 2qbbB1 GLY 16 HA2 0.14 0.02 0.52 -0.51 4.01 4.17 2qbbB1 GLY 16 HA3 0.24 0.08 0.59 -0.51 4.01 4.41 2qbbB1 HIS 17 H 0.25 0.32 0.23 -0.55 8.41 8.67 2qbbB1 HIS 17 HA 0.14 0.13 0.38 -0.75 4.63 4.53 2qbbB1 HIS 17 HB2 0.04 0.28 -0.22 -0.04 3.26 3.32 2qbbB1 HIS 17 HB3 0.08 -0.13 -0.07 -0.04 3.20 3.04 2qbbB1 HIS 17 HD2 0.04 -0.15 0.02 -0.04 6.97 6.83 2qbbB1 HIS 17 HE1 0.05 0.07 0.07 -0.04 7.75 7.90 2qbbB1 GLN 18 H -0.84 0.08 0.11 -0.55 8.47 7.28 2qbbB1 GLN 18 HA -0.24 -0.04 0.45 -0.75 4.36 3.78 2qbbB1 GLN 18 HB2 0.07 0.09 -0.30 -0.04 2.15 1.98 2qbbB1 GLN 18 HB3 0.10 -0.08 0.04 -0.04 2.02 2.04 2qbbB1 GLN 18 HG2 0.04 -0.07 -0.01 -0.04 2.40 2.33 2qbbB1 GLN 18 HG3 0.02 0.06 0.06 -0.04 2.39 2.49 2qbbB1 GLN 18 HE21 -0.37 -0.01 0.05 -0.04 6.97 6.60 2qbbB1 GLN 18 HE22 -0.15 0.05 0.07 -0.04 7.69 7.63 2qbbB1 THR 19 H -0.18 0.06 0.14 -0.55 8.28 7.74 2qbbB1 THR 19 HA -0.13 0.20 0.42 -0.75 4.39 4.13 2qbbB1 THR 19 HB -0.20 0.03 0.21 -0.04 4.32 4.33 2qbbB1 THR 19 HG23 -0.89 -0.14 0.17 -0.04 1.22 0.31 2qbbB1 ARG 20 H -0.53 0.02 0.12 -0.55 8.46 7.52 2qbbB1 ARG 20 HA -0.33 0.20 0.80 -0.75 4.34 4.25 2qbbB1 ARG 20 HB2 -0.13 -0.01 -0.01 -0.04 1.90 1.72 2qbbB1 ARG 20 HB3 -0.11 0.02 0.13 -0.04 1.80 1.79 2qbbB1 ARG 20 HG2 -0.25 0.23 -0.58 -0.04 1.67 1.03 2qbbB1 ARG 20 HG3 -0.18 -0.04 -0.15 -0.04 1.67 1.26 2qbbB1 ARG 20 HD2 -0.58 0.07 -0.15 -0.04 3.22 2.52 2qbbB1 ARG 20 HD3 -0.35 -0.09 -0.15 -0.04 3.22 2.59 2qbbB1 TYR 21 H -0.23 -0.02 0.01 -0.55 8.29 7.50 2qbbB1 TYR 21 HA 0.21 0.14 0.48 -0.75 4.56 4.63 2qbbB1 TYR 21 HB2 0.11 -0.06 0.06 -0.04 3.06 3.13 2qbbB1 TYR 21 HB3 0.07 0.10 0.08 -0.04 2.98 3.20 2qbbB1 TYR 21 HD2 0.06 0.04 0.00 -0.04 7.15 7.21 2qbbB1 TYR 21 HE2 0.02 0.03 0.03 -0.04 6.85 6.89 2qbbB1 TRP 22 H 0.47 -0.08 -0.25 -0.55 7.97 7.57 2qbbB1 TRP 22 HA 0.07 -0.13 -0.14 -0.75 4.62 3.66 2qbbB1 TRP 22 HB2 -0.13 -0.08 0.02 -0.04 3.23 2.99 2qbbB1 TRP 22 HB3 0.30 0.01 -0.16 -0.04 3.23 3.33 2qbbB1 TRP 22 HD1 0.16 0.14 -0.82 -0.04 7.22 6.65 2qbbB1 TRP 22 HE1 0.07 0.00 -0.09 -0.04 10.20 10.14 2qbbB1 TRP 22 HE3 -0.09 -0.02 -0.17 -0.04 7.59 7.28 2qbbB1 TRP 22 HZ2 0.02 0.02 -0.04 -0.04 7.44 7.41 2qbbB1 TRP 22 HZ3 -0.04 0.00 -0.06 -0.04 7.13 7.00 2qbbB1 TRP 22 HH2 -0.01 0.05 -0.01 -0.04 7.19 7.18 2qbbB1 ASN 23 H 0.03 0.10 0.03 -0.55 8.53 8.14 2qbbB1 ASN 23 HA -0.73 0.20 0.56 -0.75 4.76 4.04 2qbbB1 ASN 23 HB2 -0.15 0.16 -0.04 -0.04 2.88 2.81 2qbbB1 ASN 23 HB3 -0.09 0.16 0.14 -0.04 2.79 2.95 2qbbB1 ASN 23 HD21 -0.09 -0.05 0.01 -0.04 7.03 6.86 2qbbB1 ASN 23 HD22 -0.06 0.44 -0.02 -0.04 7.74 8.07 2qbbB1 PRO 24 HA -0.46 0.04 0.40 -0.51 4.44 3.92 2qbbB1 PRO 24 HB2 -0.25 0.04 0.03 -0.04 2.28 2.07 2qbbB1 PRO 24 HB3 -0.16 0.06 0.13 -0.04 2.02 2.02 2qbbB1 PRO 24 HG2 -0.34 0.08 0.08 -0.04 2.03 1.80 2qbbB1 PRO 24 HG3 -0.77 0.05 0.08 -0.04 2.03 1.35 2qbbB1 PRO 24 HD2 -0.52 0.13 0.19 -0.04 3.68 3.45 2qbbB1 PRO 24 HD3 -1.26 0.20 0.14 -0.04 3.65 2.69 2qbbB1 LYS 25 H -0.21 0.02 -0.78 -0.55 8.42 6.89 2qbbB1 LYS 25 HA -0.07 0.17 0.61 -0.75 4.32 4.28 2qbbB1 LYS 25 HB2 -0.05 0.04 0.09 -0.04 1.87 1.91 2qbbB1 LYS 25 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 2qbbB1 LYS 25 HG2 -0.05 0.06 0.01 -0.04 1.46 1.45 2qbbB1 LYS 25 HG3 -0.10 -0.04 -0.06 -0.04 1.46 1.22 2qbbB1 LYS 25 HD2 -0.06 0.01 0.03 -0.04 1.69 1.64 2qbbB1 LYS 25 HD3 -0.03 -0.08 0.02 -0.04 1.68 1.55 2qbbB1 LYS 25 HE2 -0.05 0.04 -0.01 -0.04 2.99 2.92 2qbbB1 LYS 25 HE3 -0.09 -0.00 -0.02 -0.04 2.99 2.84 2qbbB1 MET 26 H 0.01 0.52 0.13 -0.55 8.47 8.58 2qbbB1 MET 26 HA 0.28 0.12 0.54 -0.75 4.52 4.70 2qbbB1 MET 26 HB2 0.15 0.04 0.11 -0.04 2.15 2.41 2qbbB1 MET 26 HB3 0.19 -0.15 -0.00 -0.04 2.03 2.03 2qbbB1 MET 26 HG2 0.06 0.17 0.05 -0.04 2.63 2.87 2qbbB1 MET 26 HG3 0.09 -0.19 -0.35 -0.04 2.56 2.07 2qbbB1 MET 26 HE3 0.13 -0.06 -0.41 -0.04 2.10 1.72 2qbbB1 LYS 27 H 0.14 0.17 -0.38 -0.55 8.42 7.79 2qbbB1 LYS 27 HA 0.19 -0.06 0.30 -0.75 4.32 3.99 2qbbB1 LYS 27 HB2 0.62 -0.09 0.05 -0.04 1.87 2.41 2qbbB1 LYS 27 HB3 0.18 0.30 0.04 -0.04 1.79 2.27 2qbbB1 LYS 27 HG2 0.00 0.06 -0.61 -0.04 1.46 0.87 2qbbB1 LYS 27 HG3 0.10 -0.06 -0.07 -0.04 1.46 1.38 2qbbB1 LYS 27 HD2 -0.01 0.12 0.03 -0.04 1.69 1.79 2qbbB1 LYS 27 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 2qbbB1 LYS 27 HE2 0.13 -0.06 0.02 -0.04 2.99 3.04 2qbbB1 LYS 27 HE3 0.22 -0.08 0.11 -0.04 2.99 3.20 2qbbB1 PRO 28 HA -0.16 0.07 0.44 -0.51 4.44 4.28 2qbbB1 PRO 28 HB2 -1.09 0.02 -0.01 -0.04 2.28 1.16 2qbbB1 PRO 28 HB3 -0.34 0.01 0.07 -0.04 2.02 1.72 2qbbB1 PRO 28 HG2 -0.30 0.07 0.05 -0.04 2.03 1.80 2qbbB1 PRO 28 HG3 -0.17 -0.00 0.03 -0.04 2.03 1.85 2qbbB1 PRO 28 HD2 -0.33 0.32 -0.38 -0.04 3.68 3.25 2qbbB1 PRO 28 HD3 -0.09 0.13 -0.10 -0.04 3.65 3.55 2qbbB1 PHE 29 H -0.35 0.40 -0.22 -0.55 8.34 7.62 2qbbB1 PHE 29 HA 0.02 0.15 0.68 -0.75 4.62 4.72 2qbbB1 PHE 29 HB2 0.02 -0.04 0.01 -0.04 3.15 3.10 2qbbB1 PHE 29 HB3 0.00 -0.04 0.09 -0.04 3.06 3.07 2qbbB1 PHE 29 HD2 0.00 -0.02 -0.03 -0.04 7.28 7.19 2qbbB1 PHE 29 HE2 -0.01 0.00 -0.05 -0.04 7.38 7.28 2qbbB1 PHE 29 HZ -0.02 0.02 -0.04 -0.04 7.32 7.25 2qbbB1 ILE 30 H 0.05 0.38 -0.26 -0.55 8.25 7.86 2qbbB1 ILE 30 HA 0.11 -0.15 0.57 -0.75 4.18 3.96 2qbbB1 ILE 30 HB -0.00 0.22 0.08 -0.04 1.89 2.14 2qbbB1 ILE 30 HG12 0.01 -0.14 -0.14 -0.04 1.49 1.18 2qbbB1 ILE 30 HG13 0.09 0.37 -0.35 -0.04 1.21 1.28 2qbbB1 ILE 30 HG23 -0.03 -0.01 -0.24 -0.04 0.93 0.61 2qbbB1 ILE 30 HD13 -0.02 -0.04 -0.14 -0.04 0.88 0.64 2qbbB1 PHE 31 H 0.22 0.59 0.41 -0.55 8.34 9.01 2qbbB1 PHE 31 HA 0.01 0.11 0.54 -0.75 4.62 4.53 2qbbB1 PHE 31 HB2 0.03 -0.07 -0.67 -0.04 3.15 2.40 2qbbB1 PHE 31 HB3 0.02 -0.10 -0.30 -0.04 3.06 2.64 2qbbB1 PHE 31 HD2 0.00 -0.03 0.02 -0.04 7.28 7.24 2qbbB1 PHE 31 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 2qbbB1 PHE 31 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 2qbbB1 GLY 32 H 0.22 0.13 0.22 -0.55 8.43 8.45 2qbbB1 GLY 32 HA2 -0.19 0.12 0.51 -0.51 4.01 3.94 2qbbB1 GLY 32 HA3 -0.42 0.11 0.32 -0.51 4.01 3.51 2qbbB1 ALA 33 H -0.10 0.15 0.14 -0.55 8.40 8.05 2qbbB1 ALA 33 HA -0.00 0.04 0.55 -0.75 4.34 4.17 2qbbB1 ALA 33 HB3 -0.13 -0.01 -0.00 -0.04 1.41 1.23 2qbbB1 ARG 34 H -0.09 0.26 -0.04 -0.55 8.46 8.05 2qbbB1 ARG 34 HA -0.06 -0.02 0.38 -0.75 4.34 3.89 2qbbB1 ARG 34 HB2 -0.04 -0.06 0.05 -0.04 1.90 1.81 2qbbB1 ARG 34 HB3 -0.02 0.23 0.09 -0.04 1.80 2.06 2qbbB1 ARG 34 HG2 0.00 0.03 -0.25 -0.04 1.67 1.40 2qbbB1 ARG 34 HG3 -0.05 0.06 -0.13 -0.04 1.67 1.51 2qbbB1 ARG 34 HD2 -0.02 0.01 -0.08 -0.04 3.22 3.08 2qbbB1 ARG 34 HD3 -0.11 -0.06 -0.09 -0.04 3.22 2.92 2qbbB1 ASN 35 H -0.05 0.16 0.12 -0.55 8.53 8.21 2qbbB1 ASN 35 HA -0.05 0.02 0.35 -0.75 4.76 4.33 2qbbB1 ASN 35 HB2 -0.05 -0.02 -0.05 -0.04 2.88 2.72 2qbbB1 ASN 35 HB3 -0.04 0.10 0.10 -0.04 2.79 2.90 2qbbB1 ASN 35 HD21 -0.02 0.00 0.01 -0.04 7.03 6.99 2qbbB1 ASN 35 HD22 -0.03 0.01 0.01 -0.04 7.74 7.69 2qbbB1 LYS 36 H -0.08 0.01 -0.22 -0.55 8.42 7.57 2qbbB1 LYS 36 HA -0.11 -0.03 0.22 -0.75 4.32 3.65 2qbbB1 LYS 36 HB2 -0.06 0.29 0.13 -0.04 1.87 2.19 2qbbB1 LYS 36 HB3 -0.08 -0.07 0.18 -0.04 1.79 1.78 2qbbB1 LYS 36 HG2 -0.05 0.00 -0.03 -0.04 1.46 1.34 2qbbB1 LYS 36 HG3 -0.05 -0.13 -0.25 -0.04 1.46 1.00 2qbbB1 LYS 36 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 2qbbB1 LYS 36 HD3 -0.03 -0.00 -0.06 -0.04 1.68 1.55 2qbbB1 LYS 36 HE2 -0.03 -0.14 -0.22 -0.04 2.99 2.56 2qbbB1 LYS 36 HE3 -0.03 0.18 -0.10 -0.04 2.99 3.01 2qbbB1 VAL 37 H -0.13 0.19 -0.26 -0.55 8.24 7.49 2qbbB1 VAL 37 HA -0.36 0.34 0.58 -0.75 4.13 3.94 2qbbB1 VAL 37 HB -0.08 -0.02 -0.04 -0.04 2.12 1.94 2qbbB1 VAL 37 HG13 -0.00 0.01 -0.19 -0.04 0.97 0.74 2qbbB1 VAL 37 HG23 0.08 0.14 -0.26 -0.04 0.95 0.86 2qbbB1 HIS 38 H -0.85 0.27 0.23 -0.55 8.41 7.51 2qbbB1 HIS 38 HA -0.03 0.02 0.63 -0.75 4.63 4.50 2qbbB1 HIS 38 HB2 -0.01 0.03 -0.11 -0.04 3.26 3.13 2qbbB1 HIS 38 HB3 -0.13 -0.06 -0.08 -0.04 3.20 2.90 2qbbB1 HIS 38 HD2 -0.53 0.02 -0.03 -0.04 6.97 6.38 2qbbB1 HIS 38 HE1 0.09 -0.10 -0.06 -0.04 7.75 7.64 2qbbB1 ILE 39 H 0.20 0.42 0.24 -0.55 8.25 8.56 2qbbB1 ILE 39 HA 0.19 0.09 1.03 -0.75 4.18 4.73 2qbbB1 ILE 39 HB 0.41 -0.05 0.11 -0.04 1.89 2.32 2qbbB1 ILE 39 HG12 0.14 0.28 0.01 -0.04 1.49 1.88 2qbbB1 ILE 39 HG13 0.04 -0.01 -0.02 -0.04 1.21 1.19 2qbbB1 ILE 39 HG23 0.03 -0.06 0.19 -0.04 0.93 1.04 2qbbB1 ILE 39 HD13 -0.02 0.05 -0.27 -0.04 0.88 0.60 2qbbB1 ILE 40 H 0.12 0.10 0.15 -0.55 8.25 8.07 2qbbB1 ILE 40 HA 0.13 0.11 0.68 -0.75 4.18 4.35 2qbbB1 ILE 40 HB 0.04 -0.02 -0.09 -0.04 1.89 1.78 2qbbB1 ILE 40 HG12 0.10 -0.04 -0.15 -0.04 1.49 1.36 2qbbB1 ILE 40 HG13 0.11 -0.21 -0.01 -0.04 1.21 1.07 2qbbB1 ILE 40 HG23 0.07 0.10 -0.26 -0.04 0.93 0.80 2qbbB1 ILE 40 HD13 0.09 0.10 -0.33 -0.04 0.88 0.70 2qbbB1 ASN 41 H 0.17 0.73 0.31 -0.55 8.53 9.19 2qbbB1 ASN 41 HA 0.23 0.01 0.53 -0.75 4.76 4.77 2qbbB1 ASN 41 HB2 0.19 0.17 -0.56 -0.04 2.88 2.64 2qbbB1 ASN 41 HB3 0.15 0.08 0.13 -0.04 2.79 3.11 2qbbB1 ASN 41 HD21 0.12 0.04 -0.04 -0.04 7.03 7.10 2qbbB1 ASN 41 HD22 0.11 -0.02 0.02 -0.04 7.74 7.82 2qbbB1 LEU 42 H -0.02 0.46 0.26 -0.55 8.37 8.53 2qbbB1 LEU 42 HA -0.01 0.11 0.35 -0.75 4.35 4.04 2qbbB1 LEU 42 HB2 0.02 0.01 0.04 -0.04 1.64 1.66 2qbbB1 LEU 42 HB3 0.14 0.03 0.06 -0.04 1.64 1.83 2qbbB1 LEU 42 HG -0.06 0.16 0.20 -0.04 1.64 1.90 2qbbB1 LEU 42 HD13 0.03 -0.02 0.01 -0.04 0.93 0.91 2qbbB1 LEU 42 HD23 0.09 -0.02 0.01 -0.04 0.89 0.92 2qbbB1 GLU 43 H 0.04 0.00 -0.36 -0.55 8.60 7.74 2qbbB1 GLU 43 HA 0.06 0.07 0.37 -0.75 4.29 4.03 2qbbB1 GLU 43 HB2 0.08 0.10 -0.07 -0.04 2.09 2.16 2qbbB1 GLU 43 HB3 0.07 0.02 0.09 -0.04 1.99 2.13 2qbbB1 GLU 43 HG2 0.09 0.00 -0.01 -0.04 2.34 2.37 2qbbB1 GLU 43 HG3 0.17 0.11 -0.01 -0.04 2.34 2.57 2qbbB1 LYS 44 H 0.06 0.56 -0.28 -0.55 8.42 8.21 2qbbB1 LYS 44 HA 0.05 0.16 0.83 -0.75 4.32 4.60 2qbbB1 LYS 44 HB2 0.09 -0.04 0.04 -0.04 1.87 1.92 2qbbB1 LYS 44 HB3 0.12 0.08 0.04 -0.04 1.79 1.99 2qbbB1 LYS 44 HG2 0.15 0.04 0.03 -0.04 1.46 1.64 2qbbB1 LYS 44 HG3 0.09 -0.04 0.13 -0.04 1.46 1.61 2qbbB1 LYS 44 HD2 0.06 0.02 0.08 -0.04 1.69 1.81 2qbbB1 LYS 44 HD3 0.06 0.00 0.01 -0.04 1.68 1.72 2qbbB1 LYS 44 HE2 0.06 -0.02 0.04 -0.04 2.99 3.04 2qbbB1 LYS 44 HE3 0.05 -0.01 0.03 -0.04 2.99 3.01 2qbbB1 THR 45 H -0.04 0.12 -0.18 -0.55 8.28 7.64 2qbbB1 THR 45 HA -0.24 0.09 0.54 -0.75 4.39 4.03 2qbbB1 THR 45 HB -0.30 -0.01 0.15 -0.04 4.32 4.12 2qbbB1 THR 45 HG23 -0.91 -0.01 -0.10 -0.04 1.22 0.17 2qbbB1 VAL 46 H -0.02 0.50 -0.05 -0.55 8.24 8.12 2qbbB1 VAL 46 HA 0.46 0.00 0.38 -0.75 4.13 4.21 2qbbB1 VAL 46 HB 0.22 -0.03 0.07 -0.04 2.12 2.35 2qbbB1 VAL 46 HG13 0.07 0.12 0.06 -0.04 0.97 1.19 2qbbB1 VAL 46 HG23 0.12 -0.00 -0.18 -0.04 0.95 0.84 2qbbB1 PRO 47 HA 0.08 0.01 0.42 -0.51 4.44 4.45 2qbbB1 PRO 47 HB2 0.04 0.11 0.02 -0.04 2.28 2.41 2qbbB1 PRO 47 HB3 0.05 0.00 0.07 -0.04 2.02 2.10 2qbbB1 PRO 47 HG2 0.04 0.07 0.09 -0.04 2.03 2.19 2qbbB1 PRO 47 HG3 0.05 0.00 0.04 -0.04 2.03 2.09 2qbbB1 PRO 47 HD2 0.00 0.34 -0.68 -0.04 3.68 3.30 2qbbB1 PRO 47 HD3 0.05 0.13 -0.08 -0.04 3.65 3.71 2qbbB1 MET 48 H -0.03 0.28 -0.34 -0.55 8.47 7.83 2qbbB1 MET 48 HA 0.10 -0.02 0.41 -0.75 4.52 4.25 2qbbB1 MET 48 HB2 -0.10 -0.00 0.02 -0.04 2.15 2.02 2qbbB1 MET 48 HB3 -0.02 0.11 0.13 -0.04 2.03 2.21 2qbbB1 MET 48 HG2 -0.05 -0.03 0.15 -0.04 2.63 2.65 2qbbB1 MET 48 HG3 -0.21 -0.07 0.29 -0.04 2.56 2.53 2qbbB1 MET 48 HE3 0.02 -0.03 0.00 -0.04 2.10 2.05 2qbbB1 PHE 49 H 0.03 0.46 -0.22 -0.55 8.34 8.06 2qbbB1 PHE 49 HA 0.27 -0.01 0.32 -0.75 4.62 4.44 2qbbB1 PHE 49 HB2 0.08 0.26 0.24 -0.04 3.15 3.69 2qbbB1 PHE 49 HB3 0.15 -0.05 -0.05 -0.04 3.06 3.06 2qbbB1 PHE 49 HD2 -0.09 -0.01 -0.03 -0.04 7.28 7.10 2qbbB1 PHE 49 HE2 -0.27 -0.05 -0.09 -0.04 7.38 6.92 2qbbB1 PHE 49 HZ -0.09 -0.07 -0.06 -0.04 7.32 7.06 2qbbB1 ASN 50 H 0.24 0.35 -0.14 -0.55 8.53 8.45 2qbbB1 ASN 50 HA 0.11 0.08 0.54 -0.75 4.76 4.73 2qbbB1 ASN 50 HB2 0.10 -0.03 0.12 -0.04 2.88 3.03 2qbbB1 ASN 50 HB3 0.07 -0.01 0.03 -0.04 2.79 2.84 2qbbB1 ASN 50 HD21 0.12 -0.04 -0.05 -0.04 7.03 7.02 2qbbB1 ASN 50 HD22 0.10 -0.04 0.07 -0.04 7.74 7.83 2qbbB1 GLU 51 H 0.13 0.36 0.11 -0.55 8.60 8.65 2qbbB1 GLU 51 HA 0.12 -0.02 0.32 -0.75 4.29 3.96 2qbbB1 GLU 51 HB2 0.12 0.30 0.20 -0.04 2.09 2.66 2qbbB1 GLU 51 HB3 0.20 0.01 -0.00 -0.04 1.99 2.15 2qbbB1 GLU 51 HG2 0.11 -0.04 0.06 -0.04 2.34 2.43 2qbbB1 GLU 51 HG3 0.09 -0.02 0.01 -0.04 2.34 2.37 2qbbB1 ALA 52 H 0.24 0.40 -0.45 -0.55 8.40 8.04 2qbbB1 ALA 52 HA 0.27 -0.00 0.39 -0.75 4.34 4.25 2qbbB1 ALA 52 HB3 0.32 0.02 0.03 -0.04 1.41 1.75 2qbbB1 LEU 53 H 0.03 0.39 -0.01 -0.55 8.37 8.24 2qbbB1 LEU 53 HA -0.31 -0.01 0.43 -0.75 4.35 3.70 2qbbB1 LEU 53 HB2 -0.06 0.17 0.24 -0.04 1.64 1.94 2qbbB1 LEU 53 HB3 -0.15 -0.07 0.02 -0.04 1.64 1.39 2qbbB1 LEU 53 HG -0.41 -0.05 0.04 -0.04 1.64 1.18 2qbbB1 LEU 53 HD13 -0.41 0.08 0.03 -0.04 0.93 0.59 2qbbB1 LEU 53 HD23 -0.27 -0.01 -0.13 -0.04 0.89 0.43 2qbbB1 ALA 54 H -0.00 0.70 -0.37 -0.55 8.40 8.17 2qbbB1 ALA 54 HA -0.04 -0.01 0.37 -0.75 4.34 3.91 2qbbB1 ALA 54 HB3 0.04 0.02 -0.03 -0.04 1.41 1.40 2qbbB1 GLU 55 H -0.11 0.52 -0.50 -0.55 8.60 7.96 2qbbB1 GLU 55 HA -0.01 0.07 0.71 -0.75 4.29 4.31 2qbbB1 GLU 55 HB2 -0.28 0.13 0.06 -0.04 2.09 1.96 2qbbB1 GLU 55 HB3 0.02 -0.08 0.10 -0.04 1.99 1.99 2qbbB1 GLU 55 HG2 0.14 0.46 0.15 -0.04 2.34 3.05 2qbbB1 GLU 55 HG3 0.46 -0.09 0.01 -0.04 2.34 2.68 2qbbB1 LEU 56 H -0.27 0.33 -0.21 -0.55 8.37 7.68 2qbbB1 LEU 56 HA -0.29 0.06 0.49 -0.75 4.35 3.85 2qbbB1 LEU 56 HB2 -0.33 0.18 0.19 -0.04 1.64 1.64 2qbbB1 LEU 56 HB3 -0.28 0.02 -0.11 -0.04 1.64 1.23 2qbbB1 LEU 56 HG -0.72 -0.05 -0.09 -0.04 1.64 0.73 2qbbB1 LEU 56 HD13 -1.34 0.01 -0.15 -0.04 0.93 -0.60 2qbbB1 LEU 56 HD23 -0.60 -0.01 -0.08 -0.04 0.89 0.16 2qbbB1 ASN 57 H -0.13 0.40 0.03 -0.55 8.53 8.28 2qbbB1 ASN 57 HA -0.07 0.07 0.41 -0.75 4.76 4.43 2qbbB1 ASN 57 HB2 -0.05 -0.11 0.12 -0.04 2.88 2.79 2qbbB1 ASN 57 HB3 -0.08 0.24 0.24 -0.04 2.79 3.15 2qbbB1 ASN 57 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.91 2qbbB1 ASN 57 HD22 -0.03 -0.03 -0.06 -0.04 7.74 7.58 2qbbB1 LYS 58 H -0.05 0.14 -0.66 -0.55 8.42 7.30 2qbbB1 LYS 58 HA -0.01 0.02 0.33 -0.75 4.32 3.91 2qbbB1 LYS 58 HB2 -0.01 0.11 0.09 -0.04 1.87 2.02 2qbbB1 LYS 58 HB3 0.00 0.03 0.12 -0.04 1.79 1.90 2qbbB1 LYS 58 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 2qbbB1 LYS 58 HG3 0.02 -0.01 0.05 -0.04 1.46 1.47 2qbbB1 LYS 58 HD2 0.03 0.03 -0.03 -0.04 1.69 1.67 2qbbB1 LYS 58 HD3 0.01 -0.00 -0.21 -0.04 1.68 1.45 2qbbB1 LYS 58 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 2qbbB1 LYS 58 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 2qbbB1 ILE 59 H -0.01 0.33 -0.01 -0.55 8.25 8.01 2qbbB1 ILE 59 HA 0.01 0.05 0.49 -0.75 4.18 3.98 2qbbB1 ILE 59 HB 0.03 -0.05 -0.01 -0.04 1.89 1.83 2qbbB1 ILE 59 HG12 0.06 -0.01 -0.00 -0.04 1.49 1.50 2qbbB1 ILE 59 HG13 0.01 0.13 0.20 -0.04 1.21 1.51 2qbbB1 ILE 59 HG23 0.03 -0.00 0.04 -0.04 0.93 0.96 2qbbB1 ILE 59 HD13 -0.01 -0.00 -0.10 -0.04 0.88 0.73 2qbbB1 ALA 60 H -0.03 0.56 -0.44 -0.55 8.40 7.95 2qbbB1 ALA 60 HA 0.01 -0.09 0.42 -0.75 4.34 3.93 2qbbB1 ALA 60 HB3 -0.04 -0.00 -0.01 -0.04 1.41 1.32 2qbbB1 SER 61 H -0.01 0.44 -0.51 -0.55 8.46 7.84 2qbbB1 SER 61 HA -0.01 0.24 0.04 -0.75 4.49 4.00 2qbbB1 SER 61 HB2 -0.00 -0.06 0.12 -0.04 3.95 3.97 2qbbB1 SER 61 HB3 -0.00 -0.14 0.11 -0.04 3.93 3.86 2qbbB1 ARG 62 H 0.01 0.31 -0.47 -0.55 8.46 7.76 2qbbB1 ARG 62 HA 0.01 0.15 0.88 -0.75 4.34 4.62 2qbbB1 ARG 62 HB2 0.01 -0.00 0.16 -0.04 1.90 2.04 2qbbB1 ARG 62 HB3 0.01 -0.04 0.05 -0.04 1.80 1.78 2qbbB1 ARG 62 HG2 0.01 -0.06 0.01 -0.04 1.67 1.58 2qbbB1 ARG 62 HG3 0.01 -0.02 -0.13 -0.04 1.67 1.49 2qbbB1 ARG 62 HD2 0.01 0.20 0.07 -0.04 3.22 3.46 2qbbB1 ARG 62 HD3 0.02 -0.02 0.10 -0.04 3.22 3.27 2qbbB1 LYS 63 H 0.01 0.26 -0.07 -0.55 8.42 8.06 2qbbB1 LYS 63 HA 0.02 0.05 0.31 -0.75 4.32 3.94 2qbbB1 LYS 63 HB2 0.04 0.04 -0.14 -0.04 1.87 1.77 2qbbB1 LYS 63 HB3 0.05 -0.00 0.16 -0.04 1.79 1.96 2qbbB1 LYS 63 HG2 0.01 0.04 0.08 -0.04 1.46 1.55 2qbbB1 LYS 63 HG3 0.01 -0.04 -0.04 -0.04 1.46 1.35 2qbbB1 LYS 63 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 2qbbB1 LYS 63 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 2qbbB1 LYS 63 HE2 0.04 0.05 0.02 -0.04 2.99 3.05 2qbbB1 LYS 63 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 2qbbB1 GLY 64 H 0.03 0.24 -0.43 -0.55 8.43 7.72 2qbbB1 GLY 64 HA2 0.06 0.04 0.25 -0.51 4.01 3.86 2qbbB1 GLY 64 HA3 0.05 -0.11 0.16 -0.51 4.01 3.60 2qbbB1 LYS 65 H 0.11 0.10 0.21 -0.55 8.42 8.28 2qbbB1 LYS 65 HA 0.60 0.23 0.54 -0.75 4.32 4.94 2qbbB1 LYS 65 HB2 0.04 -0.65 0.47 -0.04 1.87 1.69 2qbbB1 LYS 65 HB3 -0.07 0.05 0.19 -0.04 1.79 1.92 2qbbB1 LYS 65 HG2 0.17 0.26 0.13 -0.04 1.46 1.98 2qbbB1 LYS 65 HG3 0.02 0.02 0.09 -0.04 1.46 1.55 2qbbB1 LYS 65 HD2 -0.19 0.12 -0.06 -0.04 1.69 1.52 2qbbB1 LYS 65 HD3 0.12 0.02 0.00 -0.04 1.68 1.78 2qbbB1 LYS 65 HE2 0.19 0.06 -0.00 -0.04 2.99 3.19 2qbbB1 LYS 65 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.89 2qbbB1 ILE 66 H 0.34 0.67 0.28 -0.55 8.25 8.99 2qbbB1 ILE 66 HA 0.21 -0.03 0.49 -0.75 4.18 4.09 2qbbB1 ILE 66 HB 0.49 0.01 0.10 -0.04 1.89 2.45 2qbbB1 ILE 66 HG12 0.15 0.57 0.01 -0.04 1.49 2.18 2qbbB1 ILE 66 HG13 0.07 -0.03 -0.11 -0.04 1.21 1.10 2qbbB1 ILE 66 HG23 -0.07 -0.04 -0.21 -0.04 0.93 0.57 2qbbB1 ILE 66 HD13 0.05 -0.06 -0.42 -0.04 0.88 0.41 2qbbB1 LEU 67 H 0.23 0.28 -0.01 -0.55 8.37 8.32 2qbbB1 LEU 67 HA 0.49 0.26 0.87 -0.75 4.35 5.21 2qbbB1 LEU 67 HB2 0.17 0.16 0.16 -0.04 1.64 2.08 2qbbB1 LEU 67 HB3 0.23 -0.14 -0.01 -0.04 1.64 1.68 2qbbB1 LEU 67 HG 0.03 0.07 -0.10 -0.04 1.64 1.60 2qbbB1 LEU 67 HD13 0.14 -0.01 -0.07 -0.04 0.93 0.95 2qbbB1 LEU 67 HD23 0.27 0.01 -0.25 -0.04 0.89 0.88 2qbbB1 PHE 68 H 0.75 1.21 0.44 -0.55 8.34 10.20 2qbbB1 PHE 68 HA 0.30 0.45 0.81 -0.75 4.62 5.43 2qbbB1 PHE 68 HB2 0.27 0.05 0.27 -0.04 3.15 3.70 2qbbB1 PHE 68 HB3 0.26 -0.13 0.03 -0.04 3.06 3.18 2qbbB1 PHE 68 HD2 0.20 0.01 -0.05 -0.04 7.28 7.40 2qbbB1 PHE 68 HE2 -0.07 0.03 -0.11 -0.04 7.38 7.19 2qbbB1 PHE 68 HZ -0.16 0.02 -0.22 -0.04 7.32 6.92 2qbbB1 VAL 69 H 0.17 0.43 0.35 -0.55 8.24 8.64 2qbbB1 VAL 69 HA 0.26 0.30 1.06 -0.75 4.13 5.00 2qbbB1 VAL 69 HB 0.00 -0.18 0.07 -0.04 2.12 1.97 2qbbB1 VAL 69 HG13 0.06 -0.03 -0.02 -0.04 0.97 0.95 2qbbB1 VAL 69 HG23 0.09 0.07 -0.28 -0.04 0.95 0.79 2qbbB1 GLY 70 H 0.23 0.81 0.19 -0.55 8.43 9.11 2qbbB1 GLY 70 HA2 0.14 -0.13 0.56 -0.51 4.01 4.07 2qbbB1 GLY 70 HA3 0.18 0.07 0.38 -0.51 4.01 4.13 2qbbB1 THR 71 H 0.20 0.05 0.10 -0.55 8.28 8.08 2qbbB1 THR 71 HA 0.21 0.25 0.42 -0.75 4.39 4.53 2qbbB1 THR 71 HB 0.29 -0.04 0.02 -0.04 4.32 4.55 2qbbB1 THR 71 HG23 0.16 -0.01 -0.08 -0.04 1.22 1.25 2qbbB1 LYS 72 H 0.23 -0.06 -0.02 -0.55 8.42 8.01 2qbbB1 LYS 72 HA -0.04 0.03 0.38 -0.75 4.32 3.94 2qbbB1 LYS 72 HB2 -0.03 -0.03 0.04 -0.04 1.87 1.82 2qbbB1 LYS 72 HB3 -0.10 0.01 0.14 -0.04 1.79 1.80 2qbbB1 LYS 72 HG2 0.11 -0.07 0.06 -0.04 1.46 1.51 2qbbB1 LYS 72 HG3 0.08 -0.10 -0.05 -0.04 1.46 1.35 2qbbB1 LYS 72 HD2 0.07 0.12 0.09 -0.04 1.69 1.93 2qbbB1 LYS 72 HD3 0.04 -0.03 0.04 -0.04 1.68 1.69 2qbbB1 LYS 72 HE2 0.09 -0.12 0.12 -0.04 2.99 3.04 2qbbB1 LYS 72 HE3 0.06 0.22 0.12 -0.04 2.99 3.35 2qbbB1 ARG 73 H 0.00 0.09 0.19 -0.55 8.46 8.19 2qbbB1 ARG 73 HA 0.06 0.17 0.42 -0.75 4.34 4.24 2qbbB1 ARG 73 HB2 0.02 0.03 0.19 -0.04 1.90 2.10 2qbbB1 ARG 73 HB3 0.02 -0.14 0.17 -0.04 1.80 1.81 2qbbB1 ARG 73 HG2 0.03 0.01 0.02 -0.04 1.67 1.69 2qbbB1 ARG 73 HG3 0.04 0.01 -0.19 -0.04 1.67 1.49 2qbbB1 ARG 73 HD2 0.06 0.02 0.09 -0.04 3.22 3.35 2qbbB1 ARG 73 HD3 0.04 0.01 0.08 -0.04 3.22 3.31 2qbbB1 ALA 74 H 0.03 -0.01 -0.11 -0.55 8.40 7.78 2qbbB1 ALA 74 HA 0.04 0.10 0.35 -0.75 4.34 4.08 2qbbB1 ALA 74 HB3 0.04 -0.02 0.03 -0.04 1.41 1.42 2qbbB1 ALA 75 H 0.07 0.00 -0.10 -0.55 8.40 7.82 2qbbB1 ALA 75 HA 0.09 0.02 0.30 -0.75 4.34 4.00 2qbbB1 ALA 75 HB3 0.12 0.01 0.03 -0.04 1.41 1.53 2qbbB1 SER 76 H 0.12 0.51 -0.35 -0.55 8.46 8.19 2qbbB1 SER 76 HA 0.19 0.06 0.40 -0.75 4.49 4.38 2qbbB1 SER 76 HB2 0.16 0.19 0.02 -0.04 3.95 4.28 2qbbB1 SER 76 HB3 0.14 -0.01 0.19 -0.04 3.93 4.20 2qbbB1 GLU 77 H 0.09 0.33 0.02 -0.55 8.60 8.48 2qbbB1 GLU 77 HA 0.05 0.03 0.36 -0.75 4.29 3.98 2qbbB1 GLU 77 HB2 0.06 -0.01 0.15 -0.04 2.09 2.25 2qbbB1 GLU 77 HB3 0.04 0.04 0.03 -0.04 1.99 2.06 2qbbB1 GLU 77 HG2 0.01 0.01 0.15 -0.04 2.34 2.47 2qbbB1 GLU 77 HG3 0.03 -0.01 0.08 -0.04 2.34 2.40 2qbbB1 ALA 78 H 0.06 0.49 -0.65 -0.55 8.40 7.75 2qbbB1 ALA 78 HA -0.01 0.11 0.82 -0.75 4.34 4.51 2qbbB1 ALA 78 HB3 0.04 -0.00 0.05 -0.04 1.41 1.46 2qbbB1 VAL 79 H 0.08 0.68 0.16 -0.55 8.24 8.62 2qbbB1 VAL 79 HA 0.05 -0.06 0.30 -0.75 4.13 3.66 2qbbB1 VAL 79 HB 0.27 0.06 -0.10 -0.04 2.12 2.31 2qbbB1 VAL 79 HG13 0.33 -0.00 -0.14 -0.04 0.97 1.12 2qbbB1 VAL 79 HG23 0.20 0.09 -0.15 -0.04 0.95 1.05 2qbbB1 LYS 80 H -0.11 0.32 -0.39 -0.55 8.42 7.69 2qbbB1 LYS 80 HA -1.85 0.05 0.23 -0.75 4.32 2.00 2qbbB1 LYS 80 HB2 -0.32 0.01 -0.06 -0.04 1.87 1.46 2qbbB1 LYS 80 HB3 -0.15 -0.02 -0.00 -0.04 1.79 1.57 2qbbB1 LYS 80 HG2 -0.06 -0.01 -0.26 -0.04 1.46 1.08 2qbbB1 LYS 80 HG3 -0.15 -0.04 -0.16 -0.04 1.46 1.06 2qbbB1 LYS 80 HD2 -0.04 -0.07 -0.03 -0.04 1.69 1.52 2qbbB1 LYS 80 HD3 -0.03 0.09 0.08 -0.04 1.68 1.78 2qbbB1 LYS 80 HE2 -0.10 -0.00 -0.11 -0.04 2.99 2.74 2qbbB1 LYS 80 HE3 -0.10 -0.01 -0.10 -0.04 2.99 2.75 2qbbB1 ASP 81 H -0.20 0.40 -0.48 -0.55 8.40 7.58 2qbbB1 ASP 81 HA -0.21 0.15 0.64 -0.75 4.63 4.46 2qbbB1 ASP 81 HB2 -0.10 -0.12 0.24 -0.04 2.71 2.69 2qbbB1 ASP 81 HB3 -0.10 -0.02 0.05 -0.04 2.70 2.58 2qbbB1 ALA 82 H -0.11 0.25 0.10 -0.55 8.40 8.10 2qbbB1 ALA 82 HA -0.13 0.06 0.35 -0.75 4.34 3.86 2qbbB1 ALA 82 HB3 -0.05 0.00 -0.08 -0.04 1.41 1.24 2qbbB1 ALA 83 H -0.24 0.23 -0.15 -0.55 8.40 7.69 2qbbB1 ALA 83 HA -1.14 0.05 0.28 -0.75 4.34 2.78 2qbbB1 ALA 83 HB3 -0.28 0.06 -0.05 -0.04 1.41 1.09 2qbbB1 LEU 84 H -0.31 0.30 -0.79 -0.55 8.37 7.01 2qbbB1 LEU 84 HA -0.18 0.25 0.88 -0.75 4.35 4.55 2qbbB1 LEU 84 HB2 -0.38 -0.10 0.00 -0.04 1.64 1.13 2qbbB1 LEU 84 HB3 -0.33 0.26 0.16 -0.04 1.64 1.69 2qbbB1 LEU 84 HG -0.10 -0.02 0.15 -0.04 1.64 1.63 2qbbB1 LEU 84 HD13 -0.05 -0.02 0.05 -0.04 0.93 0.87 2qbbB1 LEU 84 HD23 -0.13 -0.03 -0.14 -0.04 0.89 0.56 2qbbB1 SER 85 H -0.21 0.37 0.01 -0.55 8.46 8.08 2qbbB1 SER 85 HA -0.12 0.01 0.47 -0.75 4.49 4.10 2qbbB1 SER 85 HB2 -0.13 0.03 0.16 -0.04 3.95 3.97 2qbbB1 SER 85 HB3 -0.10 -0.09 0.17 -0.04 3.93 3.87 2qbbB1 CYS 86 H -0.15 0.75 -0.73 -0.55 8.50 7.82 2qbbB1 CYS 86 HA -0.10 -0.02 0.31 -0.75 4.58 4.01 2qbbB1 CYS 86 HB2 -0.10 0.20 0.19 -0.04 2.97 3.22 2qbbB1 CYS 86 HB3 -0.15 -0.01 -0.39 -0.04 2.97 2.38 2qbbB1 ASP 87 H -0.09 0.13 0.05 -0.55 8.40 7.95 2qbbB1 ASP 87 HA -0.18 0.09 0.47 -0.75 4.63 4.25 2qbbB1 ASP 87 HB2 -0.06 -0.05 0.17 -0.04 2.71 2.73 2qbbB1 ASP 87 HB3 -0.04 0.04 0.20 -0.04 2.70 2.86 2qbbB1 GLN 88 H -0.26 0.82 0.32 -0.55 8.47 8.80 2qbbB1 GLN 88 HA -0.02 0.08 0.90 -0.75 4.36 4.57 2qbbB1 GLN 88 HB2 -0.41 0.25 0.01 -0.04 2.15 1.97 2qbbB1 GLN 88 HB3 0.28 -0.09 0.11 -0.04 2.02 2.27 2qbbB1 GLN 88 HG2 -0.01 -0.06 -0.31 -0.04 2.40 1.97 2qbbB1 GLN 88 HG3 -0.14 -0.28 -1.02 -0.04 2.39 0.91 2qbbB1 GLN 88 HE21 -0.41 0.50 -0.04 -0.04 6.97 6.97 2qbbB1 GLN 88 HE22 -0.35 -0.11 -0.17 -0.04 7.69 7.01 2qbbB1 PHE 89 H 0.44 0.69 0.45 -0.55 8.34 9.37 2qbbB1 PHE 89 HA 0.15 0.19 1.00 -0.75 4.62 5.21 2qbbB1 PHE 89 HB2 0.17 -0.17 0.05 -0.04 3.15 3.16 2qbbB1 PHE 89 HB3 0.09 0.15 0.15 -0.04 3.06 3.41 2qbbB1 PHE 89 HD2 0.10 0.01 -0.17 -0.04 7.28 7.18 2qbbB1 PHE 89 HE2 0.06 0.24 0.03 -0.04 7.38 7.67 2qbbB1 PHE 89 HZ 0.04 -0.03 -0.02 -0.04 7.32 7.27 2qbbB1 PHE 90 H 0.24 0.37 0.27 -0.55 8.34 8.67 2qbbB1 PHE 90 HA 0.26 0.23 1.11 -0.75 4.62 5.46 2qbbB1 PHE 90 HB2 0.09 -0.17 -0.17 -0.04 3.15 2.86 2qbbB1 PHE 90 HB3 -0.04 0.08 -0.29 -0.04 3.06 2.77 2qbbB1 PHE 90 HD2 0.02 -0.00 -0.19 -0.04 7.28 7.07 2qbbB1 PHE 90 HE2 -0.02 -0.00 -0.04 -0.04 7.38 7.28 2qbbB1 PHE 90 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.18 2qbbB1 VAL 91 H 0.31 0.44 0.17 -0.55 8.24 8.61 2qbbB1 VAL 91 HA -0.07 0.20 0.80 -0.75 4.13 4.30 2qbbB1 VAL 91 HB 0.33 -0.16 0.13 -0.04 2.12 2.37 2qbbB1 VAL 91 HG13 0.12 -0.02 -0.11 -0.04 0.97 0.92 2qbbB1 VAL 91 HG23 0.15 0.07 -0.35 -0.04 0.95 0.77 2qbbB1 ASN 92 H 0.13 0.30 0.05 -0.55 8.53 8.47 2qbbB1 ASN 92 HA 0.25 0.06 0.57 -0.75 4.76 4.88 2qbbB1 ASN 92 HB2 0.26 -0.07 0.28 -0.04 2.88 3.31 2qbbB1 ASN 92 HB3 0.28 0.00 -0.02 -0.04 2.79 3.01 2qbbB1 ASN 92 HD21 0.37 -0.00 -0.08 -0.04 7.03 7.27 2qbbB1 ASN 92 HD22 0.27 0.08 0.05 -0.04 7.74 8.09 2qbbB1 HIS 93 H 0.21 0.20 -0.08 -0.55 8.41 8.19 2qbbB1 HIS 93 HA 0.09 0.11 0.91 -0.75 4.63 4.98 2qbbB1 HIS 93 HB2 0.03 0.41 0.09 -0.04 3.26 3.75 2qbbB1 HIS 93 HB3 0.03 -0.04 -0.13 -0.04 3.20 3.02 2qbbB1 HIS 93 HD2 0.03 -0.03 -0.02 -0.04 6.97 6.91 2qbbB1 HIS 93 HE1 0.07 -0.03 -0.01 -0.04 7.75 7.74 2qbbB1 ARG 94 H 0.06 0.12 0.01 -0.55 8.46 8.10 2qbbB1 ARG 94 HA 0.09 -0.08 0.31 -0.75 4.34 3.91 2qbbB1 ARG 94 HB2 0.03 0.02 -0.07 -0.04 1.90 1.85 2qbbB1 ARG 94 HB3 0.02 -0.01 0.02 -0.04 1.80 1.78 2qbbB1 ARG 94 HG2 0.04 0.29 -0.23 -0.04 1.67 1.73 2qbbB1 ARG 94 HG3 0.01 -0.01 -0.08 -0.04 1.67 1.55 2qbbB1 ARG 94 HD2 0.04 0.06 -0.17 -0.04 3.22 3.11 2qbbB1 ARG 94 HD3 -0.01 0.00 -0.09 -0.04 3.22 3.09 2qbbB1 TRP 95 H 0.26 -0.01 -0.05 -0.55 7.97 7.63 2qbbB1 TRP 95 HA 0.00 0.12 0.33 -0.75 4.62 4.32 2qbbB1 TRP 95 HB2 -0.02 -0.10 0.07 -0.04 3.23 3.14 2qbbB1 TRP 95 HB3 -0.06 -0.05 0.10 -0.04 3.23 3.18 2qbbB1 TRP 95 HD1 0.03 -0.00 -0.07 -0.04 7.22 7.14 2qbbB1 TRP 95 HE1 0.03 0.12 -0.11 -0.04 10.20 10.19 2qbbB1 TRP 95 HE3 -0.07 -0.07 -0.22 -0.04 7.59 7.20 2qbbB1 TRP 95 HZ2 0.01 0.12 -0.08 -0.04 7.44 7.45 2qbbB1 TRP 95 HZ3 -0.04 -0.11 -0.03 -0.04 7.13 6.90 2qbbB1 TRP 95 HH2 -0.01 -0.09 -0.00 -0.04 7.19 7.05 2qbbB1 LEU 96 H -0.36 0.21 0.25 -0.55 8.37 7.92 2qbbB1 LEU 96 HA -0.12 0.04 0.31 -0.75 4.35 3.83 2qbbB1 LEU 96 HB2 -0.46 -0.01 0.06 -0.04 1.64 1.19 2qbbB1 LEU 96 HB3 -0.27 -0.03 -0.12 -0.04 1.64 1.18 2qbbB1 LEU 96 HG -0.19 0.03 -0.02 -0.04 1.64 1.41 2qbbB1 LEU 96 HD13 -0.11 -0.01 -0.00 -0.04 0.93 0.77 2qbbB1 LEU 96 HD23 -0.12 0.02 0.08 -0.04 0.89 0.83 2qbbB1 GLY 97 H -0.07 0.16 0.10 -0.55 8.43 8.07 2qbbB1 GLY 97 HA2 0.11 0.09 0.54 -0.51 4.01 4.24 2qbbB1 GLY 97 HA3 0.01 0.05 0.37 -0.51 4.01 3.94 2qbbB1 GLY 98 H 0.00 0.28 0.19 -0.55 8.43 8.35 2qbbB1 GLY 98 HA2 0.08 -0.04 0.35 -0.51 4.01 3.89 2qbbB1 GLY 98 HA3 -0.01 0.29 0.78 -0.51 4.01 4.55 2qbbB1 MET 99 H -0.55 0.28 -0.32 -0.55 8.47 7.34 2qbbB1 MET 99 HA -0.23 0.08 0.12 -0.75 4.52 3.75 2qbbB1 MET 99 HB2 -0.34 0.12 -0.03 -0.04 2.15 1.87 2qbbB1 MET 99 HB3 -0.42 -0.03 -0.05 -0.04 2.03 1.49 2qbbB1 MET 99 HG2 -1.36 0.13 -0.05 -0.04 2.63 1.32 2qbbB1 MET 99 HG3 -1.36 -0.04 -0.17 -0.04 2.56 0.95 2qbbB1 MET 99 HE3 -0.35 0.02 -0.04 -0.04 2.10 1.69 2qbbB1 LEU 100 H -0.04 -0.23 -0.81 -0.55 8.37 6.74 2qbbB1 LEU 100 HA 0.19 0.30 0.79 -0.75 4.35 4.88 2qbbB1 LEU 100 HB2 0.63 -0.14 -0.01 -0.04 1.64 2.07 2qbbB1 LEU 100 HB3 0.28 0.06 -0.15 -0.04 1.64 1.79 2qbbB1 LEU 100 HG 0.20 0.11 -0.01 -0.04 1.64 1.90 2qbbB1 LEU 100 HD13 0.36 0.02 -0.20 -0.04 0.93 1.08 2qbbB1 LEU 100 HD23 0.36 -0.00 -0.06 -0.04 0.89 1.15 2qbbB1 THR 101 H 0.16 -0.13 0.00 -0.55 8.28 7.77 2qbbB1 THR 101 HA 0.10 0.25 0.65 -0.75 4.39 4.63 2qbbB1 THR 101 HB 0.11 0.05 0.07 -0.04 4.32 4.50 2qbbB1 THR 101 HG23 0.10 -0.03 0.06 -0.04 1.22 1.30 2qbbB1 ASN 102 H 0.06 0.32 0.14 -0.55 8.53 8.50 2qbbB1 ASN 102 HA 0.06 0.14 0.65 -0.75 4.76 4.84 2qbbB1 ASN 102 HB2 0.02 -0.03 0.11 -0.04 2.88 2.93 2qbbB1 ASN 102 HB3 -0.03 0.05 0.09 -0.04 2.79 2.85 2qbbB1 ASN 102 HD21 -0.02 0.00 0.00 -0.04 7.03 6.97 2qbbB1 ASN 102 HD22 -0.02 0.05 0.03 -0.04 7.74 7.76 2qbbB1 TRP 103 H 0.24 0.35 -0.95 -0.55 7.97 7.07 2qbbB1 TRP 103 HA -0.07 0.09 0.19 -0.75 4.62 4.08 2qbbB1 TRP 103 HB2 -0.03 0.26 -0.06 -0.04 3.23 3.36 2qbbB1 TRP 103 HB3 -0.03 -0.08 0.03 -0.04 3.23 3.10 2qbbB1 TRP 103 HD1 -0.07 0.20 0.04 -0.04 7.22 7.34 2qbbB1 TRP 103 HE1 -0.08 0.19 -0.02 -0.04 10.20 10.24 2qbbB1 TRP 103 HE3 -0.03 -0.06 -0.23 -0.04 7.59 7.24 2qbbB1 TRP 103 HZ2 -0.04 0.14 0.01 -0.04 7.44 7.51 2qbbB1 TRP 103 HZ3 -0.02 -0.01 -0.07 -0.04 7.13 6.99 2qbbB1 TRP 103 HH2 -0.02 -0.00 -0.04 -0.04 7.19 7.08 2qbbB1 LYS 104 H 0.31 0.20 -0.13 -0.55 8.42 8.25 2qbbB1 LYS 104 HA 0.19 0.07 0.30 -0.75 4.32 4.12 2qbbB1 LYS 104 HB2 0.07 0.03 -0.01 -0.04 1.87 1.92 2qbbB1 LYS 104 HB3 0.17 0.06 0.09 -0.04 1.79 2.06 2qbbB1 LYS 104 HG2 0.09 0.02 -0.03 -0.04 1.46 1.50 2qbbB1 LYS 104 HG3 0.02 -0.12 -0.07 -0.04 1.46 1.25 2qbbB1 LYS 104 HD2 0.05 0.03 -0.01 -0.04 1.69 1.73 2qbbB1 LYS 104 HD3 0.03 0.01 -0.02 -0.04 1.68 1.67 2qbbB1 LYS 104 HE2 0.02 0.01 -0.04 -0.04 2.99 2.93 2qbbB1 LYS 104 HE3 0.00 -0.02 -0.09 -0.04 2.99 2.84 2qbbB1 THR 105 H -0.03 0.15 -0.42 -0.55 8.28 7.43 2qbbB1 THR 105 HA -0.09 0.08 0.57 -0.75 4.39 4.19 2qbbB1 THR 105 HB -0.06 0.10 0.06 -0.04 4.32 4.37 2qbbB1 THR 105 HG23 -0.07 -0.01 -0.08 -0.04 1.22 1.02 2qbbB1 VAL 106 H -0.20 0.55 0.02 -0.55 8.24 8.06 2qbbB1 VAL 106 HA -0.21 0.01 0.45 -0.75 4.13 3.62 2qbbB1 VAL 106 HB -0.35 0.10 0.04 -0.04 2.12 1.87 2qbbB1 VAL 106 HG13 -0.27 -0.04 -0.13 -0.04 0.97 0.49 2qbbB1 VAL 106 HG23 -0.16 0.05 -0.34 -0.04 0.95 0.45 2qbbB1 ARG 107 H -0.81 0.97 0.03 -0.55 8.46 8.10 2qbbB1 ARG 107 HA -0.70 0.04 0.35 -0.75 4.34 3.28 2qbbB1 ARG 107 HB2 -1.11 -0.02 0.00 -0.04 1.90 0.73 2qbbB1 ARG 107 HB3 -3.07 0.04 -0.01 -0.04 1.80 -1.28 2qbbB1 ARG 107 HG2 -0.80 -0.03 -0.09 -0.04 1.67 0.71 2qbbB1 ARG 107 HG3 -0.48 -0.09 -0.05 -0.04 1.67 1.00 2qbbB1 ARG 107 HD2 -0.21 0.01 -0.07 -0.04 3.22 2.91 2qbbB1 ARG 107 HD3 -0.11 0.01 -0.04 -0.04 3.22 3.04 2qbbB1 GLN 108 H -0.31 0.32 -0.52 -0.55 8.47 7.41 2qbbB1 GLN 108 HA -0.15 -0.01 0.34 -0.75 4.36 3.78 2qbbB1 GLN 108 HB2 -0.13 0.17 0.05 -0.04 2.15 2.19 2qbbB1 GLN 108 HB3 -0.10 -0.07 0.05 -0.04 2.02 1.86 2qbbB1 GLN 108 HG2 -0.15 0.22 0.18 -0.04 2.40 2.60 2qbbB1 GLN 108 HG3 -0.08 -0.07 0.08 -0.04 2.39 2.27 2qbbB1 GLN 108 HE21 -0.05 -0.09 0.02 -0.04 6.97 6.80 2qbbB1 GLN 108 HE22 -0.10 0.54 0.17 -0.04 7.69 8.26 2qbbB1 SER 109 H -0.20 0.55 -0.37 -0.55 8.46 7.89 2qbbB1 SER 109 HA -0.10 -0.00 0.45 -0.75 4.49 4.09 2qbbB1 SER 109 HB2 -0.16 0.10 0.11 -0.04 3.95 3.96 2qbbB1 SER 109 HB3 -0.11 -0.08 0.06 -0.04 3.93 3.75 2qbbB1 ILE 110 H -0.21 0.33 -0.08 -0.55 8.25 7.74 2qbbB1 ILE 110 HA -0.10 -0.02 0.38 -0.75 4.18 3.69 2qbbB1 ILE 110 HB -0.18 0.14 0.20 -0.04 1.89 2.01 2qbbB1 ILE 110 HG12 -0.14 -0.06 -0.01 -0.04 1.49 1.24 2qbbB1 ILE 110 HG13 -0.25 0.01 0.06 -0.04 1.21 0.99 2qbbB1 ILE 110 HG23 -0.04 0.02 -0.01 -0.04 0.93 0.86 2qbbB1 ILE 110 HD13 -0.22 0.02 -0.04 -0.04 0.88 0.61 2qbbB1 LYS 111 H -0.13 0.53 -0.09 -0.55 8.42 8.18 2qbbB1 LYS 111 HA -0.05 0.00 0.39 -0.75 4.32 3.91 2qbbB1 LYS 111 HB2 -0.07 0.02 0.09 -0.04 1.87 1.87 2qbbB1 LYS 111 HB3 -0.08 0.16 0.13 -0.04 1.79 1.96 2qbbB1 LYS 111 HG2 -0.04 -0.05 -0.25 -0.04 1.46 1.08 2qbbB1 LYS 111 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.39 2qbbB1 LYS 111 HD2 -0.03 0.00 -0.00 -0.04 1.69 1.62 2qbbB1 LYS 111 HD3 -0.04 0.05 -0.01 -0.04 1.68 1.63 2qbbB1 LYS 111 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.85 2qbbB1 LYS 111 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2qbbB1 ARG 112 H -0.07 0.47 -0.24 -0.55 8.46 8.06 2qbbB1 ARG 112 HA -0.04 -0.05 0.38 -0.75 4.34 3.88 2qbbB1 ARG 112 HB2 -0.05 -0.01 0.14 -0.04 1.90 1.93 2qbbB1 ARG 112 HB3 -0.06 0.26 0.21 -0.04 1.80 2.16 2qbbB1 ARG 112 HG2 -0.04 -0.04 -0.02 -0.04 1.67 1.54 2qbbB1 ARG 112 HG3 -0.04 0.01 -0.29 -0.04 1.67 1.31 2qbbB1 ARG 112 HD2 -0.03 -0.03 0.09 -0.04 3.22 3.21 2qbbB1 ARG 112 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 2qbbB1 LEU 113 H -0.06 0.48 -0.27 -0.55 8.37 7.97 2qbbB1 LEU 113 HA -0.04 -0.02 0.43 -0.75 4.35 3.96 2qbbB1 LEU 113 HB2 -0.05 -0.08 0.04 -0.04 1.64 1.51 2qbbB1 LEU 113 HB3 -0.06 0.17 0.23 -0.04 1.64 1.94 2qbbB1 LEU 113 HG -0.04 -0.06 -0.19 -0.04 1.64 1.31 2qbbB1 LEU 113 HD13 -0.04 -0.03 -0.19 -0.04 0.93 0.62 2qbbB1 LEU 113 HD23 -0.04 -0.00 -0.11 -0.04 0.89 0.70 2qbbB1 LYS 114 H -0.04 0.60 -0.04 -0.55 8.42 8.38 2qbbB1 LYS 114 HA -0.03 -0.00 0.37 -0.75 4.32 3.90 2qbbB1 LYS 114 HB2 -0.03 0.16 0.30 -0.04 1.87 2.27 2qbbB1 LYS 114 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.70 2qbbB1 LYS 114 HG2 -0.03 0.20 -0.02 -0.04 1.46 1.57 2qbbB1 LYS 114 HG3 -0.02 -0.06 -0.01 -0.04 1.46 1.34 2qbbB1 LYS 114 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 2qbbB1 LYS 114 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.57 2qbbB1 LYS 114 HE2 0.01 0.03 -0.12 -0.04 2.99 2.87 2qbbB1 LYS 114 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 2qbbB1 ASP 115 H -0.03 0.47 0.05 -0.55 8.40 8.33 2qbbB1 ASP 115 HA -0.03 -0.04 0.37 -0.75 4.63 4.17 2qbbB1 ASP 115 HB2 -0.02 -0.05 0.02 -0.04 2.71 2.62 2qbbB1 ASP 115 HB3 -0.02 -0.01 0.11 -0.04 2.70 2.73 2qbbB1 LEU 116 H -0.05 0.45 -0.42 -0.55 8.37 7.81 2qbbB1 LEU 116 HA -0.08 -0.05 0.38 -0.75 4.35 3.85 2qbbB1 LEU 116 HB2 -0.05 0.21 0.21 -0.04 1.64 1.97 2qbbB1 LEU 116 HB3 -0.07 -0.06 0.03 -0.04 1.64 1.50 2qbbB1 LEU 116 HG -0.03 0.09 0.08 -0.04 1.64 1.75 2qbbB1 LEU 116 HD13 -0.02 -0.04 -0.09 -0.04 0.93 0.74 2qbbB1 LEU 116 HD23 0.00 -0.01 0.06 -0.04 0.89 0.91 2qbbB1 GLU 117 H -0.07 0.68 -0.12 -0.55 8.60 8.54 2qbbB1 GLU 117 HA -0.13 -0.01 0.48 -0.75 4.29 3.88 2qbbB1 GLU 117 HB2 -0.06 0.20 0.22 -0.04 2.09 2.41 2qbbB1 GLU 117 HB3 -0.06 -0.08 -0.00 -0.04 1.99 1.80 2qbbB1 GLU 117 HG2 -0.05 -0.08 0.04 -0.04 2.34 2.20 2qbbB1 GLU 117 HG3 -0.05 0.24 0.09 -0.04 2.34 2.58 2qbbB1 THR 118 H -0.08 0.38 -0.05 -0.55 8.28 7.98 2qbbB1 THR 118 HA -0.06 -0.00 0.32 -0.75 4.39 3.89 2qbbB1 THR 118 HB -0.04 -0.08 0.06 -0.04 4.32 4.23 2qbbB1 THR 118 HG23 -0.04 0.02 0.03 -0.04 1.22 1.20 2qbbB1 GLN 119 H -0.18 0.46 -0.44 -0.55 8.47 7.77 2qbbB1 GLN 119 HA -0.11 -0.09 0.36 -0.75 4.36 3.76 2qbbB1 GLN 119 HB2 -0.79 0.16 0.07 -0.04 2.15 1.56 2qbbB1 GLN 119 HB3 -0.14 -0.08 0.00 -0.04 2.02 1.76 2qbbB1 GLN 119 HG2 -0.13 0.31 0.18 -0.04 2.40 2.72 2qbbB1 GLN 119 HG3 -0.05 -0.06 0.02 -0.04 2.39 2.26 2qbbB1 GLN 119 HE21 0.01 -0.08 -0.07 -0.04 6.97 6.79 2qbbB1 GLN 119 HE22 -0.02 -0.03 -0.25 -0.04 7.69 7.36 2qbbB1 SER 120 H -0.49 0.41 -0.06 -0.55 8.46 7.78 2qbbB1 SER 120 HA -0.69 -0.04 0.29 -0.75 4.49 3.30 2qbbB1 SER 120 HB2 -0.15 0.08 0.05 -0.04 3.95 3.88 2qbbB1 SER 120 HB3 -0.14 -0.10 0.14 -0.04 3.93 3.78 2qbbB1 GLN 121 H -0.15 0.10 -0.97 -0.55 8.47 6.90 2qbbB1 GLN 121 HA 0.00 0.10 0.86 -0.75 4.36 4.57 2qbbB1 GLN 121 HB2 -0.02 -0.04 0.01 -0.04 2.15 2.06 2qbbB1 GLN 121 HB3 -0.05 0.04 -0.03 -0.04 2.02 1.94 2qbbB1 GLN 121 HG2 -0.00 -0.06 -0.16 -0.04 2.40 2.13 2qbbB1 GLN 121 HG3 -0.01 -0.07 -0.04 -0.04 2.39 2.23 2qbbB1 GLN 121 HE21 -0.03 -0.10 0.05 -0.04 6.97 6.85 2qbbB1 GLN 121 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.57 2qbbB1 ASP 122 H -0.05 0.33 0.24 -0.55 8.40 8.37 2qbbB1 ASP 122 HA 0.02 -0.03 0.48 -0.75 4.63 4.35 2qbbB1 ASP 122 HB2 0.01 -0.03 0.05 -0.04 2.71 2.70 2qbbB1 ASP 122 HB3 -0.01 0.10 0.15 -0.04 2.70 2.90 2qbbB1 GLY 123 H 0.04 0.09 0.20 -0.55 8.43 8.22 2qbbB1 GLY 123 HA2 0.07 0.19 0.63 -0.51 4.01 4.39 2qbbB1 GLY 123 HA3 0.04 0.03 0.37 -0.51 4.01 3.94 2qbbB1 THR 124 H 0.06 0.10 -0.03 -0.55 8.28 7.86 2qbbB1 THR 124 HA 0.04 0.10 0.54 -0.75 4.39 4.31 2qbbB1 THR 124 HB 0.03 -0.02 0.10 -0.04 4.32 4.38 2qbbB1 THR 124 HG23 0.05 0.01 0.00 -0.04 1.22 1.24 2qbbB1 PHE 125 H 0.14 0.18 -0.93 -0.55 8.34 7.17 2qbbB1 PHE 125 HA -0.00 0.15 0.76 -0.75 4.62 4.77 2qbbB1 PHE 125 HB2 -0.00 -0.11 -0.11 -0.04 3.15 2.88 2qbbB1 PHE 125 HB3 -0.00 0.32 -0.10 -0.04 3.06 3.23 2qbbB1 PHE 125 HD2 -0.00 0.05 -0.13 -0.04 7.28 7.16 2qbbB1 PHE 125 HE2 -0.00 -0.02 -0.12 -0.04 7.38 7.19 2qbbB1 PHE 125 HZ -0.00 -0.06 -0.10 -0.04 7.32 7.12 2qbbB1 ASP 126 H 0.03 0.13 0.07 -0.55 8.40 8.07 2qbbB1 ASP 126 HA -0.45 0.08 0.41 -0.75 4.63 3.92 2qbbB1 ASP 126 HB2 -0.07 -0.04 0.06 -0.04 2.71 2.61 2qbbB1 ASP 126 HB3 -0.00 0.06 0.12 -0.04 2.70 2.84 2qbbB1 LYS 127 H -0.08 -0.03 -0.33 -0.55 8.42 7.43 2qbbB1 LYS 127 HA -0.06 0.01 0.29 -0.75 4.32 3.80 2qbbB1 LYS 127 HB2 -0.04 -0.16 0.09 -0.04 1.87 1.72 2qbbB1 LYS 127 HB3 -0.03 -0.00 0.06 -0.04 1.79 1.77 2qbbB1 LYS 127 HG2 -0.01 -0.02 -0.11 -0.04 1.46 1.27 2qbbB1 LYS 127 HG3 -0.03 -0.08 -0.33 -0.04 1.46 0.98 2qbbB1 LYS 127 HD2 -0.06 0.06 -0.74 -0.04 1.69 0.90 2qbbB1 LYS 127 HD3 -0.02 -0.05 -0.20 -0.04 1.68 1.37 2qbbB1 LYS 127 HE2 0.01 0.05 -0.15 -0.04 2.99 2.86 2qbbB1 LYS 127 HE3 -0.06 -0.19 -0.51 -0.04 2.99 2.20 2qbbB1 LEU 128 H -0.05 -0.01 0.07 -0.55 8.37 7.84 2qbbB1 LEU 128 HA -0.04 -0.09 0.39 -0.75 4.35 3.86 2qbbB1 LEU 128 HB2 -0.05 -0.04 -0.23 -0.04 1.64 1.28 2qbbB1 LEU 128 HB3 -0.08 0.34 0.02 -0.04 1.64 1.88 2qbbB1 LEU 128 HG -0.04 -0.06 0.02 -0.04 1.64 1.52 2qbbB1 LEU 128 HD13 -0.02 -0.16 0.14 -0.04 0.93 0.85 2qbbB1 LEU 128 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.80 2qbbB1 THR 129 H -0.03 0.02 0.15 -0.55 8.28 7.87 2qbbB1 THR 129 HA -0.04 0.17 0.42 -0.75 4.39 4.18 2qbbB1 THR 129 HB -0.02 -0.03 0.18 -0.04 4.32 4.41 2qbbB1 THR 129 HG23 -0.02 0.03 0.10 -0.04 1.22 1.29 2qbbB1 LYS 130 H -0.03 0.16 0.18 -0.55 8.42 8.18 2qbbB1 LYS 130 HA -0.05 0.18 0.39 -0.75 4.32 4.09 2qbbB1 LYS 130 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.85 2qbbB1 LYS 130 HB3 -0.02 0.04 0.11 -0.04 1.79 1.88 2qbbB1 LYS 130 HG2 -0.03 -0.04 0.15 -0.04 1.46 1.50 2qbbB1 LYS 130 HG3 -0.02 0.02 0.07 -0.04 1.46 1.49 2qbbB1 LYS 130 HD2 -0.02 0.02 0.04 -0.04 1.69 1.68 2qbbB1 LYS 130 HD3 -0.02 -0.00 0.05 -0.04 1.68 1.67 2qbbB1 LYS 130 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 2qbbB1 LYS 130 HE3 -0.04 0.04 0.01 -0.04 2.99 2.97 2qbbB1 LYS 131 H -0.02 -0.00 -0.38 -0.55 8.42 7.46 2qbbB1 LYS 131 HA -0.01 0.10 0.37 -0.75 4.32 4.02 2qbbB1 LYS 131 HB2 -0.01 0.04 0.08 -0.04 1.87 1.94 2qbbB1 LYS 131 HB3 -0.02 -0.09 0.11 -0.04 1.79 1.75 2qbbB1 LYS 131 HG2 -0.01 0.02 -0.00 -0.04 1.46 1.43 2qbbB1 LYS 131 HG3 -0.01 0.04 -0.18 -0.04 1.46 1.27 2qbbB1 LYS 131 HD2 -0.00 -0.00 -0.09 -0.04 1.69 1.56 2qbbB1 LYS 131 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 2qbbB1 LYS 131 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 2qbbB1 LYS 131 HE3 -0.00 0.01 -0.11 -0.04 2.99 2.85 2qbbB1 GLU 132 H -0.02 0.08 -0.02 -0.55 8.60 8.10 2qbbB1 GLU 132 HA -0.01 0.04 0.38 -0.75 4.29 3.95 2qbbB1 GLU 132 HB2 -0.02 -0.09 0.12 -0.04 2.09 2.06 2qbbB1 GLU 132 HB3 -0.02 0.14 -0.08 -0.04 1.99 1.99 2qbbB1 GLU 132 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.32 2qbbB1 GLU 132 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.30 2qbbB1 ALA 133 H -0.05 0.39 -0.38 -0.55 8.40 7.82 2qbbB1 ALA 133 HA -0.10 0.09 0.32 -0.75 4.34 3.90 2qbbB1 ALA 133 HB3 -0.13 0.03 0.00 -0.04 1.41 1.27 2qbbB1 LEU 134 H -0.02 0.87 0.03 -0.55 8.37 8.70 2qbbB1 LEU 134 HA 0.02 -0.04 0.40 -0.75 4.35 3.98 2qbbB1 LEU 134 HB2 0.00 -0.06 0.18 -0.04 1.64 1.72 2qbbB1 LEU 134 HB3 -0.00 0.23 0.29 -0.04 1.64 2.11 2qbbB1 LEU 134 HG 0.01 -0.01 -0.35 -0.04 1.64 1.25 2qbbB1 LEU 134 HD13 0.02 -0.03 0.04 -0.04 0.93 0.92 2qbbB1 LEU 134 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.84 2qbbB1 MET 135 H 0.01 0.46 -0.21 -0.55 8.47 8.18 2qbbB1 MET 135 HA 0.02 -0.05 0.37 -0.75 4.52 4.11 2qbbB1 MET 135 HB2 0.01 0.15 0.17 -0.04 2.15 2.44 2qbbB1 MET 135 HB3 0.01 -0.05 0.02 -0.04 2.03 1.97 2qbbB1 MET 135 HG2 0.01 -0.07 0.04 -0.04 2.63 2.57 2qbbB1 MET 135 HG3 0.00 0.24 0.03 -0.04 2.56 2.80 2qbbB1 MET 135 HE3 0.00 -0.02 -0.06 -0.04 2.10 1.98 2qbbB1 ARG 136 H 0.04 0.65 0.02 -0.55 8.46 8.62 2qbbB1 ARG 136 HA 0.06 -0.05 0.40 -0.75 4.34 3.99 2qbbB1 ARG 136 HB2 0.08 0.00 0.13 -0.04 1.90 2.07 2qbbB1 ARG 136 HB3 0.19 0.13 0.10 -0.04 1.80 2.19 2qbbB1 ARG 136 HG2 0.18 0.00 -0.02 -0.04 1.67 1.79 2qbbB1 ARG 136 HG3 0.09 -0.07 0.07 -0.04 1.67 1.72 2qbbB1 ARG 136 HD2 0.23 0.07 -0.02 -0.04 3.22 3.46 2qbbB1 ARG 136 HD3 0.39 0.00 -0.02 -0.04 3.22 3.56 2qbbB1 THR 137 H 0.10 0.66 -0.25 -0.55 8.28 8.23 2qbbB1 THR 137 HA 0.15 0.03 0.44 -0.75 4.39 4.25 2qbbB1 THR 137 HB 0.07 0.09 0.27 -0.04 4.32 4.71 2qbbB1 THR 137 HG23 0.08 -0.03 -0.10 -0.04 1.22 1.13 2qbbB1 ARG 138 H 0.04 0.85 0.20 -0.55 8.46 9.01 2qbbB1 ARG 138 HA 0.03 -0.06 0.39 -0.75 4.34 3.94 2qbbB1 ARG 138 HB2 0.03 0.02 0.14 -0.04 1.90 2.05 2qbbB1 ARG 138 HB3 0.02 0.08 0.08 -0.04 1.80 1.94 2qbbB1 ARG 138 HG2 0.02 -0.03 -0.05 -0.04 1.67 1.57 2qbbB1 ARG 138 HG3 0.02 -0.05 0.10 -0.04 1.67 1.70 2qbbB1 ARG 138 HD2 0.02 -0.04 0.00 -0.04 3.22 3.16 2qbbB1 ARG 138 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 2qbbB1 GLU 139 H 0.03 0.55 -0.51 -0.55 8.60 8.13 2qbbB1 GLU 139 HA 0.01 -0.08 0.36 -0.75 4.29 3.83 2qbbB1 GLU 139 HB2 0.02 0.17 0.11 -0.04 2.09 2.34 2qbbB1 GLU 139 HB3 0.02 0.19 0.10 -0.04 1.99 2.26 2qbbB1 GLU 139 HG2 -0.01 -0.03 -0.09 -0.04 2.34 2.17 2qbbB1 GLU 139 HG3 -0.00 -0.08 0.03 -0.04 2.34 2.25 2qbbB1 LEU 140 H 0.01 0.54 -0.09 -0.55 8.37 8.29 2qbbB1 LEU 140 HA -0.02 -0.01 0.40 -0.75 4.35 3.97 2qbbB1 LEU 140 HB2 -0.01 0.22 0.22 -0.04 1.64 2.03 2qbbB1 LEU 140 HB3 -0.02 -0.06 -0.04 -0.04 1.64 1.47 2qbbB1 LEU 140 HG -0.05 -0.05 0.02 -0.04 1.64 1.53 2qbbB1 LEU 140 HD13 -0.05 0.06 0.09 -0.04 0.93 0.99 2qbbB1 LEU 140 HD23 -0.09 -0.01 -0.21 -0.04 0.89 0.54 2qbbB1 GLU 141 H 0.01 0.32 -0.12 -0.55 8.60 8.26 2qbbB1 GLU 141 HA 0.01 0.01 0.33 -0.75 4.29 3.88 2qbbB1 GLU 141 HB2 0.02 -0.04 0.20 -0.04 2.09 2.24 2qbbB1 GLU 141 HB3 0.03 -0.04 0.07 -0.04 1.99 2.00 2qbbB1 GLU 141 HG2 0.02 -0.01 0.04 -0.04 2.34 2.36 2qbbB1 GLU 141 HG3 0.02 0.12 0.16 -0.04 2.34 2.60 2qbbB1 LYS 142 H 0.02 0.39 -0.02 -0.55 8.42 8.25 2qbbB1 LYS 142 HA 0.05 -0.02 0.39 -0.75 4.32 3.98 2qbbB1 LYS 142 HB2 0.02 0.11 0.15 -0.04 1.87 2.11 2qbbB1 LYS 142 HB3 0.01 0.04 0.01 -0.04 1.79 1.81 2qbbB1 LYS 142 HG2 0.04 -0.03 0.04 -0.04 1.46 1.48 2qbbB1 LYS 142 HG3 0.02 -0.00 0.01 -0.04 1.46 1.44 2qbbB1 LYS 142 HD2 0.01 0.01 -0.07 -0.04 1.69 1.61 2qbbB1 LYS 142 HD3 0.06 -0.04 0.07 -0.04 1.68 1.73 2qbbB1 LYS 142 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.92 2qbbB1 LYS 142 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2qbbB1 LEU 143 H -0.01 0.61 -0.10 -0.55 8.37 8.32 2qbbB1 LEU 143 HA -0.03 -0.07 0.42 -0.75 4.35 3.91 2qbbB1 LEU 143 HB2 -0.03 0.18 0.22 -0.04 1.64 1.98 2qbbB1 LEU 143 HB3 -0.04 -0.08 0.02 -0.04 1.64 1.50 2qbbB1 LEU 143 HG -0.02 -0.00 0.08 -0.04 1.64 1.66 2qbbB1 LEU 143 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.68 2qbbB1 LEU 143 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.79 2qbbB1 GLU 144 H -0.02 0.90 -0.09 -0.55 8.60 8.84 2qbbB1 GLU 144 HA -0.04 -0.12 0.65 -0.75 4.29 4.02 2qbbB1 GLU 144 HB2 -0.02 0.24 0.13 -0.04 2.09 2.40 2qbbB1 GLU 144 HB3 -0.02 -0.04 -0.03 -0.04 1.99 1.86 2qbbB1 GLU 144 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.30 2qbbB1 GLU 144 HG3 -0.03 -0.08 0.06 -0.04 2.34 2.25 2qbbB1 ASN 145 H -0.01 0.50 -0.07 -0.55 8.53 8.40 2qbbB1 ASN 145 HA -0.14 -0.00 0.37 -0.75 4.76 4.24 2qbbB1 ASN 145 HB2 0.10 0.16 0.16 -0.04 2.88 3.26 2qbbB1 ASN 145 HB3 0.21 -0.12 0.05 -0.04 2.79 2.90 2qbbB1 ASN 145 HD21 0.07 -0.09 -0.30 -0.04 7.03 6.66 2qbbB1 ASN 145 HD22 0.12 -0.06 0.02 -0.04 7.74 7.78 2qbbB1 SER 146 H -0.03 0.23 -0.32 -0.55 8.46 7.79 2qbbB1 SER 146 HA -0.03 0.16 0.94 -0.75 4.49 4.80 2qbbB1 SER 146 HB2 -0.10 -0.07 -0.01 -0.04 3.95 3.73 2qbbB1 SER 146 HB3 -0.01 0.11 0.04 -0.04 3.93 4.03 2qbbB1 LEU 147 H -0.08 0.51 0.18 -0.55 8.37 8.43 2qbbB1 LEU 147 HA -0.12 0.11 0.52 -0.75 4.35 4.11 2qbbB1 LEU 147 HB2 -0.08 0.12 0.11 -0.04 1.64 1.76 2qbbB1 LEU 147 HB3 -0.10 -0.05 0.01 -0.04 1.64 1.46 2qbbB1 LEU 147 HG -0.10 -0.01 0.10 -0.04 1.64 1.59 2qbbB1 LEU 147 HD13 -0.10 -0.03 -0.23 -0.04 0.93 0.53 2qbbB1 LEU 147 HD23 -0.16 -0.01 -0.09 -0.04 0.89 0.59 2qbbB1 GLY 148 H -0.07 0.17 0.17 -0.55 8.43 8.15 2qbbB1 GLY 148 HA2 -0.04 -0.03 0.42 -0.51 4.01 3.86 2qbbB1 GLY 148 HA3 -0.05 0.20 0.44 -0.51 4.01 4.08 2qbbB1 GLY 149 H -0.28 0.22 -0.31 -0.55 8.43 7.52 2qbbB1 GLY 149 HA2 -0.51 0.02 0.41 -0.51 4.01 3.42 2qbbB1 GLY 149 HA3 -1.13 0.16 0.40 -0.51 4.01 2.93 2qbbB1 ILE 150 H -0.06 0.14 -0.79 -0.55 8.25 7.00 2qbbB1 ILE 150 HA 0.25 0.09 0.44 -0.75 4.18 4.20 2qbbB1 ILE 150 HB 0.00 0.06 -0.32 -0.04 1.89 1.60 2qbbB1 ILE 150 HG12 0.03 -0.01 0.05 -0.04 1.49 1.52 2qbbB1 ILE 150 HG13 -0.05 0.03 0.04 -0.04 1.21 1.19 2qbbB1 ILE 150 HG23 -0.07 -0.02 -0.16 -0.04 0.93 0.65 2qbbB1 ILE 150 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.74 2qbbB1 LYS 151 H 0.01 0.21 0.18 -0.55 8.42 8.26 2qbbB1 LYS 151 HA 0.00 -0.04 0.32 -0.75 4.32 3.85 2qbbB1 LYS 151 HB2 0.00 -0.06 -0.02 -0.04 1.87 1.75 2qbbB1 LYS 151 HB3 -0.02 -0.06 -0.03 -0.04 1.79 1.64 2qbbB1 LYS 151 HG2 0.02 0.49 0.29 -0.04 1.46 2.22 2qbbB1 LYS 151 HG3 0.05 -0.09 0.04 -0.04 1.46 1.42 2qbbB1 LYS 151 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.59 2qbbB1 LYS 151 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 2qbbB1 LYS 151 HE2 0.03 0.01 -0.11 -0.04 2.99 2.87 2qbbB1 LYS 151 HE3 0.00 -0.04 -0.09 -0.04 2.99 2.82 2qbbB1 ASP 152 H 0.13 0.15 -0.31 -0.55 8.40 7.82 2qbbB1 ASP 152 HA 0.11 0.05 0.69 -0.75 4.63 4.73 2qbbB1 ASP 152 HB2 0.12 0.06 0.13 -0.04 2.71 2.98 2qbbB1 ASP 152 HB3 0.12 0.01 0.10 -0.04 2.70 2.89 2qbbB1 MET 153 H 0.17 0.29 -0.17 -0.55 8.47 8.21 2qbbB1 MET 153 HA 0.14 0.06 0.44 -0.75 4.52 4.41 2qbbB1 MET 153 HB2 -0.03 0.11 -0.27 -0.04 2.15 1.93 2qbbB1 MET 153 HB3 -0.00 0.05 0.08 -0.04 2.03 2.11 2qbbB1 MET 153 HG2 -0.20 0.01 0.01 -0.04 2.63 2.40 2qbbB1 MET 153 HG3 -0.86 -0.01 0.02 -0.04 2.56 1.67 2qbbB1 MET 153 HE3 -0.95 -0.03 -0.07 -0.04 2.10 1.02 2qbbB1 GLY 154 H 0.11 0.15 0.03 -0.55 8.43 8.17 2qbbB1 GLY 154 HA2 0.46 0.07 0.44 -0.51 4.01 4.46 2qbbB1 GLY 154 HA3 0.13 -0.03 0.40 -0.51 4.01 4.00 2qbbB1 GLY 155 H -0.18 0.55 -0.84 -0.55 8.43 7.42 2qbbB1 GLY 155 HA2 -0.74 -0.05 0.46 -0.51 4.01 3.17 2qbbB1 GLY 155 HA3 -0.30 0.05 0.25 -0.51 4.01 3.50 2qbbB1 LEU 156 H -0.52 0.02 0.11 -0.55 8.37 7.45 2qbbB1 LEU 156 HA -0.27 0.04 0.38 -0.75 4.35 3.75 2qbbB1 LEU 156 HB2 -0.16 0.02 0.03 -0.04 1.64 1.49 2qbbB1 LEU 156 HB3 -0.11 0.08 0.11 -0.04 1.64 1.67 2qbbB1 LEU 156 HG -0.34 -0.03 0.11 -0.04 1.64 1.34 2qbbB1 LEU 156 HD13 -0.30 -0.04 0.11 -0.04 0.93 0.65 2qbbB1 LEU 156 HD23 -0.07 0.01 0.05 -0.04 0.89 0.84 2qbbB1 PRO 157 HA -0.10 0.03 0.61 -0.51 4.44 4.46 2qbbB1 PRO 157 HB2 0.04 0.37 0.20 -0.04 2.28 2.85 2qbbB1 PRO 157 HB3 -0.10 -0.06 0.09 -0.04 2.02 1.92 2qbbB1 PRO 157 HG2 0.02 0.03 0.03 -0.04 2.03 2.08 2qbbB1 PRO 157 HG3 0.05 -0.08 0.07 -0.04 2.03 2.03 2qbbB1 PRO 157 HD2 -0.04 0.02 0.22 -0.04 3.68 3.83 2qbbB1 PRO 157 HD3 -0.07 0.12 0.18 -0.04 3.65 3.84 2qbbB1 ASP 158 H 0.04 0.12 0.37 -0.55 8.40 8.38 2qbbB1 ASP 158 HA 0.02 0.11 0.60 -0.75 4.63 4.60 2qbbB1 ASP 158 HB2 0.07 -0.05 -0.00 -0.04 2.71 2.68 2qbbB1 ASP 158 HB3 0.04 0.00 0.09 -0.04 2.70 2.79 2qbbB1 ALA 159 H 0.10 0.52 0.08 -0.55 8.40 8.56 2qbbB1 ALA 159 HA 0.15 0.24 0.71 -0.75 4.34 4.69 2qbbB1 ALA 159 HB3 0.26 -0.04 -0.11 -0.04 1.41 1.48 2qbbB1 LEU 160 H 0.40 0.21 0.06 -0.55 8.37 8.49 2qbbB1 LEU 160 HA 0.17 -0.02 0.65 -0.75 4.35 4.39 2qbbB1 LEU 160 HB2 0.08 0.18 -0.16 -0.04 1.64 1.69 2qbbB1 LEU 160 HB3 0.03 0.13 0.01 -0.04 1.64 1.76 2qbbB1 LEU 160 HG 0.02 -0.11 -0.31 -0.04 1.64 1.20 2qbbB1 LEU 160 HD13 0.12 0.06 -0.03 -0.04 0.93 1.04 2qbbB1 LEU 160 HD23 -0.05 -0.04 -0.14 -0.04 0.89 0.61 2qbbB1 PHE 161 H 0.11 0.55 0.03 -0.55 8.34 8.48 2qbbB1 PHE 161 HA 0.09 0.30 1.16 -0.75 4.62 5.42 2qbbB1 PHE 161 HB2 -0.32 -0.02 -0.11 -0.04 3.15 2.66 2qbbB1 PHE 161 HB3 -0.84 -0.02 0.03 -0.04 3.06 2.19 2qbbB1 PHE 161 HD2 -0.25 -0.07 -0.10 -0.04 7.28 6.83 2qbbB1 PHE 161 HE2 0.09 -0.05 -0.20 -0.04 7.38 7.18 2qbbB1 PHE 161 HZ 0.30 -0.06 -0.19 -0.04 7.32 7.32 2qbbB1 VAL 162 H -0.25 0.34 0.16 -0.55 8.24 7.94 2qbbB1 VAL 162 HA -0.06 -0.00 1.07 -0.75 4.13 4.39 2qbbB1 VAL 162 HB -0.09 0.01 -0.04 -0.04 2.12 1.96 2qbbB1 VAL 162 HG13 -0.14 -0.01 -0.18 -0.04 0.97 0.59 2qbbB1 VAL 162 HG23 -0.07 -0.04 -0.22 -0.04 0.95 0.57 2qbbB1 ILE 163 H -0.01 0.77 0.39 -0.55 8.25 8.84 2qbbB1 ILE 163 HA -0.09 0.12 0.44 -0.75 4.18 3.89 2qbbB1 ILE 163 HB 0.10 0.07 0.21 -0.04 1.89 2.23 2qbbB1 ILE 163 HG12 0.08 -0.13 0.10 -0.04 1.49 1.50 2qbbB1 ILE 163 HG13 0.05 0.03 -0.10 -0.04 1.21 1.15 2qbbB1 ILE 163 HG23 0.08 -0.14 0.34 -0.04 0.93 1.17 2qbbB1 ILE 163 HD13 0.09 0.04 -0.01 -0.04 0.88 0.96 2qbbB1 ASP 164 H 0.02 0.02 0.16 -0.55 8.40 8.06 2qbbB1 ASP 164 HA -0.01 0.45 0.95 -0.75 4.63 5.27 2qbbB1 ASP 164 HB2 0.05 0.27 0.17 -0.04 2.71 3.16 2qbbB1 ASP 164 HB3 0.07 -0.18 0.20 -0.04 2.70 2.75 2qbbB1 ALA 165 H -0.02 0.30 -0.02 -0.55 8.40 8.11 2qbbB1 ALA 165 HA -0.05 0.15 0.34 -0.75 4.34 4.02 2qbbB1 ALA 165 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.35 2qbbB1 ASP 166 H 0.03 -0.03 -0.62 -0.55 8.40 7.24 2qbbB1 ASP 166 HA 0.01 0.30 0.94 -0.75 4.63 5.12 2qbbB1 ASP 166 HB2 0.05 -0.14 0.16 -0.04 2.71 2.74 2qbbB1 ASP 166 HB3 0.02 0.08 0.04 -0.04 2.70 2.81 2qbbB1 HIS 167 H 0.15 0.11 0.10 -0.55 8.41 8.23 2qbbB1 HIS 167 HA 0.07 0.14 0.39 -0.75 4.63 4.47 2qbbB1 HIS 167 HB2 0.04 0.02 0.18 -0.04 3.26 3.46 2qbbB1 HIS 167 HB3 0.05 -0.04 0.09 -0.04 3.20 3.26 2qbbB1 HIS 167 HD2 0.07 -0.21 -0.01 -0.04 6.97 6.77 2qbbB1 HIS 167 HE1 0.05 0.07 0.03 -0.04 7.75 7.85 2qbbB1 GLU 168 H 0.06 0.16 -0.56 -0.55 8.60 7.72 2qbbB1 GLU 168 HA -0.14 0.17 0.77 -0.75 4.29 4.33 2qbbB1 GLU 168 HB2 -0.09 0.21 -0.02 -0.04 2.09 2.14 2qbbB1 GLU 168 HB3 -0.23 -0.01 0.10 -0.04 1.99 1.81 2qbbB1 GLU 168 HG2 0.07 -0.03 -0.01 -0.04 2.34 2.33 2qbbB1 GLU 168 HG3 0.01 0.07 -0.14 -0.04 2.34 2.24 2qbbB1 HIS 169 H 0.21 0.74 -0.39 -0.55 8.41 8.43 2qbbB1 HIS 169 HA -0.12 0.08 0.27 -0.75 4.63 4.10 2qbbB1 HIS 169 HB2 -0.07 -0.01 0.02 -0.04 3.26 3.16 2qbbB1 HIS 169 HB3 -0.06 0.16 0.19 -0.04 3.20 3.44 2qbbB1 HIS 169 HD2 -0.04 0.03 -0.08 -0.04 6.97 6.83 2qbbB1 HIS 169 HE1 -0.06 0.02 0.01 -0.04 7.75 7.67 2qbbB1 ILE 170 H -1.15 0.13 -0.26 -0.55 8.25 6.42 2qbbB1 ILE 170 HA -0.34 0.06 0.31 -0.75 4.18 3.46 2qbbB1 ILE 170 HB -0.29 -0.02 0.01 -0.04 1.89 1.55 2qbbB1 ILE 170 HG12 -1.29 -0.05 0.03 -0.04 1.49 0.14 2qbbB1 ILE 170 HG13 -0.20 0.05 -0.00 -0.04 1.21 1.02 2qbbB1 ILE 170 HG23 0.11 0.02 -0.13 -0.04 0.93 0.89 2qbbB1 ILE 170 HD13 -0.13 0.01 -0.02 -0.04 0.88 0.70 2qbbB1 ALA 171 H -0.77 0.21 -0.25 -0.55 8.40 7.04 2qbbB1 ALA 171 HA -2.60 0.01 0.36 -0.75 4.34 1.35 2qbbB1 ALA 171 HB3 -1.23 0.02 0.05 -0.04 1.41 0.21 2qbbB1 ILE 172 H -0.36 0.31 -0.13 -0.55 8.25 7.52 2qbbB1 ILE 172 HA -0.18 0.05 0.33 -0.75 4.18 3.62 2qbbB1 ILE 172 HB -0.13 0.09 0.06 -0.04 1.89 1.88 2qbbB1 ILE 172 HG12 -0.11 -0.05 -0.08 -0.04 1.49 1.21 2qbbB1 ILE 172 HG13 -0.17 -0.01 -0.09 -0.04 1.21 0.90 2qbbB1 ILE 172 HG23 -0.09 -0.01 -0.16 -0.04 0.93 0.63 2qbbB1 ILE 172 HD13 -0.15 0.10 -0.23 -0.04 0.88 0.57 2qbbB1 LYS 173 H -0.19 0.58 -0.14 -0.55 8.42 8.12 2qbbB1 LYS 173 HA -0.06 0.01 0.28 -0.75 4.32 3.80 2qbbB1 LYS 173 HB2 -0.07 -0.02 0.04 -0.04 1.87 1.78 2qbbB1 LYS 173 HB3 -0.11 0.12 0.10 -0.04 1.79 1.85 2qbbB1 LYS 173 HG2 -0.02 0.01 -0.00 -0.04 1.46 1.40 2qbbB1 LYS 173 HG3 -0.02 -0.05 -0.04 -0.04 1.46 1.31 2qbbB1 LYS 173 HD2 -0.01 0.06 -0.67 -0.04 1.69 1.03 2qbbB1 LYS 173 HD3 0.00 -0.01 -0.12 -0.04 1.68 1.51 2qbbB1 LYS 173 HE2 -0.03 0.12 -0.01 -0.04 2.99 3.03 2qbbB1 LYS 173 HE3 0.03 -0.05 -0.08 -0.04 2.99 2.85 2qbbB1 GLU 174 H -0.14 0.39 -0.30 -0.55 8.60 8.00 2qbbB1 GLU 174 HA 0.03 0.05 0.48 -0.75 4.29 4.10 2qbbB1 GLU 174 HB2 0.10 0.17 0.16 -0.04 2.09 2.48 2qbbB1 GLU 174 HB3 0.20 -0.06 -0.04 -0.04 1.99 2.04 2qbbB1 GLU 174 HG2 0.13 0.02 0.03 -0.04 2.34 2.48 2qbbB1 GLU 174 HG3 0.14 0.15 0.05 -0.04 2.34 2.64 2qbbB1 ALA 175 H -0.06 0.42 -0.02 -0.55 8.40 8.18 2qbbB1 ALA 175 HA 0.03 0.05 0.32 -0.75 4.34 3.98 2qbbB1 ALA 175 HB3 -0.04 0.06 0.08 -0.04 1.41 1.46 2qbbB1 ASN 176 H -0.05 0.40 -0.01 -0.55 8.53 8.33 2qbbB1 ASN 176 HA -0.03 -0.02 0.34 -0.75 4.76 4.30 2qbbB1 ASN 176 HB2 -0.03 0.01 -0.03 -0.04 2.88 2.79 2qbbB1 ASN 176 HB3 -0.04 0.01 0.05 -0.04 2.79 2.77 2qbbB1 ASN 176 HD21 -0.07 -0.19 -0.36 -0.04 7.03 6.37 2qbbB1 ASN 176 HD22 -0.06 0.03 -0.16 -0.04 7.74 7.51 2qbbB1 ASN 177 H -0.01 0.23 -0.82 -0.55 8.53 7.38 2qbbB1 ASN 177 HA -0.00 0.01 0.52 -0.75 4.76 4.53 2qbbB1 ASN 177 HB2 0.00 0.03 0.15 -0.04 2.88 3.01 2qbbB1 ASN 177 HB3 0.02 0.18 0.25 -0.04 2.79 3.20 2qbbB1 ASN 177 HD21 0.01 -0.06 0.01 -0.04 7.03 6.95 2qbbB1 ASN 177 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 2qbbB1 LEU 178 H 0.01 0.58 0.05 -0.55 8.37 8.46 2qbbB1 LEU 178 HA 0.01 0.05 0.68 -0.75 4.35 4.34 2qbbB1 LEU 178 HB2 0.02 0.08 0.02 -0.04 1.64 1.72 2qbbB1 LEU 178 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 2qbbB1 LEU 178 HG 0.05 0.11 -0.01 -0.04 1.64 1.75 2qbbB1 LEU 178 HD13 0.06 -0.06 -0.19 -0.04 0.93 0.71 2qbbB1 LEU 178 HD23 0.03 -0.02 0.00 -0.04 0.89 0.86 2qbbB1 GLY 179 H -0.00 0.12 -0.44 -0.55 8.43 7.56 2qbbB1 GLY 179 HA2 -0.01 -0.00 0.22 -0.51 4.01 3.71 2qbbB1 GLY 179 HA3 -0.00 0.07 0.55 -0.51 4.01 4.11 2qbbB1 ILE 180 H -0.01 0.18 -0.28 -0.55 8.25 7.59 2qbbB1 ILE 180 HA -0.00 0.34 0.87 -0.75 4.18 4.63 2qbbB1 ILE 180 HB -0.00 -0.26 -0.08 -0.04 1.89 1.52 2qbbB1 ILE 180 HG12 0.01 -0.00 -0.31 -0.04 1.49 1.14 2qbbB1 ILE 180 HG13 0.02 -0.08 -0.13 -0.04 1.21 0.98 2qbbB1 ILE 180 HG23 0.02 0.06 -0.32 -0.04 0.93 0.65 2qbbB1 ILE 180 HD13 -0.01 0.14 -0.36 -0.04 0.88 0.61 2qbbB1 PRO 181 HA -0.12 -0.06 0.39 -0.51 4.44 4.14 2qbbB1 PRO 181 HB2 -0.09 -0.01 0.08 -0.04 2.28 2.23 2qbbB1 PRO 181 HB3 -0.13 0.00 0.04 -0.04 2.02 1.89 2qbbB1 PRO 181 HG2 0.04 0.07 0.09 -0.04 2.03 2.19 2qbbB1 PRO 181 HG3 0.01 -0.00 0.03 -0.04 2.03 2.03 2qbbB1 PRO 181 HD2 0.02 0.31 0.21 -0.04 3.68 4.18 2qbbB1 PRO 181 HD3 0.00 0.28 0.11 -0.04 3.65 4.01 2qbbB1 VAL 182 H -0.23 0.05 0.24 -0.55 8.24 7.75 2qbbB1 VAL 182 HA -0.19 0.40 1.10 -0.75 4.13 4.68 2qbbB1 VAL 182 HB -0.12 -0.19 0.11 -0.04 2.12 1.88 2qbbB1 VAL 182 HG13 -0.10 -0.03 -0.17 -0.04 0.97 0.64 2qbbB1 VAL 182 HG23 -0.09 0.06 -0.08 -0.04 0.95 0.80 2qbbB1 PHE 183 H 0.07 0.84 0.43 -0.55 8.34 9.13 2qbbB1 PHE 183 HA 0.11 0.18 1.00 -0.75 4.62 5.14 2qbbB1 PHE 183 HB2 0.31 -0.08 0.16 -0.04 3.15 3.50 2qbbB1 PHE 183 HB3 0.21 0.04 -0.01 -0.04 3.06 3.26 2qbbB1 PHE 183 HD2 -0.20 0.09 -0.16 -0.04 7.28 6.97 2qbbB1 PHE 183 HE2 -0.83 -0.03 -0.09 -0.04 7.38 6.38 2qbbB1 PHE 183 HZ -0.25 0.07 -0.15 -0.04 7.32 6.94 2qbbB1 ALA 184 H 0.04 0.39 0.18 -0.55 8.40 8.46 2qbbB1 ALA 184 HA -0.35 0.54 0.93 -0.75 4.34 4.71 2qbbB1 ALA 184 HB3 -0.11 -0.08 -0.22 -0.04 1.41 0.96 2qbbB1 ILE 185 H -0.13 0.78 0.30 -0.55 8.25 8.66 2qbbB1 ILE 185 HA -0.03 0.23 0.86 -0.75 4.18 4.49 2qbbB1 ILE 185 HB -0.00 0.05 0.23 -0.04 1.89 2.12 2qbbB1 ILE 185 HG12 0.06 0.03 -0.07 -0.04 1.49 1.46 2qbbB1 ILE 185 HG13 0.02 0.02 -0.00 -0.04 1.21 1.21 2qbbB1 ILE 185 HG23 -0.01 0.06 -0.18 -0.04 0.93 0.76 2qbbB1 ILE 185 HD13 0.19 -0.04 -0.08 -0.04 0.88 0.92 2qbbB1 VAL 186 H -0.06 0.13 -0.06 -0.55 8.24 7.70 2qbbB1 VAL 186 HA -0.00 -0.03 0.68 -0.75 4.13 4.02 2qbbB1 VAL 186 HB 0.00 -0.02 -0.31 -0.04 2.12 1.75 2qbbB1 VAL 186 HG13 -0.03 0.00 -0.26 -0.04 0.97 0.64 2qbbB1 VAL 186 HG23 -0.12 0.01 -0.06 -0.04 0.95 0.74 2qbbB1 ASP 187 H 0.04 0.15 0.08 -0.55 8.40 8.12 2qbbB1 ASP 187 HA 0.07 0.19 0.74 -0.75 4.63 4.88 2qbbB1 ASP 187 HB2 0.11 -0.05 -0.22 -0.04 2.71 2.51 2qbbB1 ASP 187 HB3 0.08 0.66 -0.31 -0.04 2.70 3.09 2qbbB1 THR 188 H 0.09 0.20 -0.03 -0.55 8.28 8.00 2qbbB1 THR 188 HA 0.09 0.06 0.33 -0.75 4.39 4.11 2qbbB1 THR 188 HB 0.16 -0.05 0.02 -0.04 4.32 4.40 2qbbB1 THR 188 HG23 -0.06 0.07 -0.00 -0.04 1.22 1.19 2qbbB1 ASN 189 H 0.10 0.04 0.03 -0.55 8.53 8.16 2qbbB1 ASN 189 HA 0.07 0.23 0.31 -0.75 4.76 4.61 2qbbB1 ASN 189 HB2 0.10 0.07 0.13 -0.04 2.88 3.14 2qbbB1 ASN 189 HB3 0.15 -0.14 0.09 -0.04 2.79 2.85 2qbbB1 ASN 189 HD21 0.04 -0.07 0.04 -0.04 7.03 7.00 2qbbB1 ASN 189 HD22 0.07 0.05 0.07 -0.04 7.74 7.88 2qbbB1 SER 190 H 0.05 0.33 -0.93 -0.55 8.46 7.36 2qbbB1 SER 190 HA 0.01 0.15 0.85 -0.75 4.49 4.75 2qbbB1 SER 190 HB2 0.04 -0.01 -0.28 -0.04 3.95 3.66 2qbbB1 SER 190 HB3 0.01 -0.01 -0.11 -0.04 3.93 3.79 2qbbB1 ASP 191 H -0.01 0.17 -0.02 -0.55 8.40 8.00 2qbbB1 ASP 191 HA -0.01 0.22 0.84 -0.75 4.63 4.92 2qbbB1 ASP 191 HB2 -0.03 0.04 -0.04 -0.04 2.71 2.64 2qbbB1 ASP 191 HB3 -0.02 0.02 0.14 -0.04 2.70 2.80 2qbbB1 PRO 192 HA -0.00 0.06 0.42 -0.51 4.44 4.41 2qbbB1 PRO 192 HB2 0.12 0.14 -0.10 -0.04 2.28 2.40 2qbbB1 PRO 192 HB3 0.12 -0.03 -0.07 -0.04 2.02 1.99 2qbbB1 PRO 192 HG2 0.07 0.03 -0.00 -0.04 2.03 2.09 2qbbB1 PRO 192 HG3 0.20 0.18 -0.14 -0.04 2.03 2.23 2qbbB1 PRO 192 HD2 0.02 0.07 0.18 -0.04 3.68 3.90 2qbbB1 PRO 192 HD3 0.07 0.19 -0.15 -0.04 3.65 3.72 2qbbB1 ASP 193 H 0.00 0.04 -0.17 -0.55 8.40 7.72 2qbbB1 ASP 193 HA -0.00 0.09 0.24 -0.75 4.63 4.20 2qbbB1 ASP 193 HB2 -0.02 -0.04 -0.09 -0.04 2.71 2.52 2qbbB1 ASP 193 HB3 -0.02 0.06 0.00 -0.04 2.70 2.71 2qbbB1 GLY 194 H -0.02 -0.02 -0.68 -0.55 8.43 7.16 2qbbB1 GLY 194 HA2 -0.03 0.07 0.38 -0.51 4.01 3.92 2qbbB1 GLY 194 HA3 -0.04 -0.11 0.24 -0.51 4.01 3.59 2qbbB1 VAL 195 H -0.05 -0.03 0.01 -0.55 8.24 7.62 2qbbB1 VAL 195 HA -0.07 -0.03 0.32 -0.75 4.13 3.59 2qbbB1 VAL 195 HB -0.04 0.01 -0.07 -0.04 2.12 1.98 2qbbB1 VAL 195 HG13 -0.02 -0.17 -0.17 -0.04 0.97 0.56 2qbbB1 VAL 195 HG23 -0.06 -0.03 -0.04 -0.04 0.95 0.78 2qbbB1 ASP 196 H -0.07 0.12 0.28 -0.55 8.40 8.19 2qbbB1 ASP 196 HA -0.09 0.22 0.72 -0.75 4.63 4.73 2qbbB1 ASP 196 HB2 -0.09 -0.01 0.13 -0.04 2.71 2.69 2qbbB1 ASP 196 HB3 -0.06 0.06 0.13 -0.04 2.70 2.79 2qbbB1 PHE 197 H 0.05 0.13 -0.09 -0.55 8.34 7.88 2qbbB1 PHE 197 HA 0.00 0.16 0.88 -0.75 4.62 4.91 2qbbB1 PHE 197 HB2 -0.13 0.12 0.19 -0.04 3.15 3.30 2qbbB1 PHE 197 HB3 0.25 -0.01 0.10 -0.04 3.06 3.36 2qbbB1 PHE 197 HD2 -0.06 -0.06 -0.12 -0.04 7.28 7.00 2qbbB1 PHE 197 HE2 0.07 0.00 -0.11 -0.04 7.38 7.31 2qbbB1 PHE 197 HZ 0.12 -0.01 -0.02 -0.04 7.32 7.37 2qbbB1 VAL 198 H -0.09 0.18 -0.05 -0.55 8.24 7.74 2qbbB1 VAL 198 HA -0.10 -0.02 0.40 -0.75 4.13 3.65 2qbbB1 VAL 198 HB -0.31 0.02 0.06 -0.04 2.12 1.85 2qbbB1 VAL 198 HG13 -0.85 -0.02 -0.08 -0.04 0.97 -0.02 2qbbB1 VAL 198 HG23 -0.15 0.02 -0.05 -0.04 0.95 0.73 2qbbB1 ILE 199 H -0.11 -0.02 0.18 -0.55 8.25 7.75 2qbbB1 ILE 199 HA -0.11 0.19 0.68 -0.75 4.18 4.18 2qbbB1 ILE 199 HB 0.02 -0.04 0.06 -0.04 1.89 1.90 2qbbB1 ILE 199 HG12 0.30 0.08 -0.22 -0.04 1.49 1.61 2qbbB1 ILE 199 HG13 0.18 0.13 -0.61 -0.04 1.21 0.86 2qbbB1 ILE 199 HG23 -0.09 -0.02 -0.14 -0.04 0.93 0.65 2qbbB1 ILE 199 HD13 0.48 -0.06 -0.32 -0.04 0.88 0.93 2qbbB1 PRO 200 HA -0.07 0.63 0.54 -0.51 4.44 5.02 2qbbB1 PRO 200 HB2 -0.01 -0.08 0.03 -0.04 2.28 2.19 2qbbB1 PRO 200 HB3 -0.16 -0.00 0.07 -0.04 2.02 1.89 2qbbB1 PRO 200 HG2 -0.21 -0.03 0.04 -0.04 2.03 1.79 2qbbB1 PRO 200 HG3 -0.21 0.08 -0.03 -0.04 2.03 1.83 2qbbB1 PRO 200 HD2 -0.27 0.23 -0.08 -0.04 3.68 3.52 2qbbB1 PRO 200 HD3 -0.46 0.05 -0.12 -0.04 3.65 3.09 2qbbB1 GLY 201 H 0.00 0.32 0.02 -0.55 8.43 8.23 2qbbB1 GLY 201 HA2 0.28 0.06 0.55 -0.51 4.01 4.40 2qbbB1 GLY 201 HA3 0.03 0.10 0.12 -0.51 4.01 3.75 2qbbB1 ASN 202 H 0.55 0.24 0.01 -0.55 8.53 8.78 2qbbB1 ASN 202 HA 0.18 -0.11 0.24 -0.75 4.76 4.31 2qbbB1 ASN 202 HB2 0.11 0.35 0.04 -0.04 2.88 3.35 2qbbB1 ASN 202 HB3 0.11 0.03 -0.02 -0.04 2.79 2.87 2qbbB1 ASN 202 HD21 -0.82 -0.16 0.05 -0.04 7.03 6.06 2qbbB1 ASN 202 HD22 -0.28 0.56 0.03 -0.04 7.74 8.01 2qbbB1 ASP 203 H 0.16 0.01 0.12 -0.55 8.40 8.14 2qbbB1 ASP 203 HA 0.07 0.26 0.37 -0.75 4.63 4.57 2qbbB1 ASP 203 HB2 0.07 -0.08 0.14 -0.04 2.71 2.79 2qbbB1 ASP 203 HB3 0.08 0.01 0.14 -0.04 2.70 2.88 2qbbB1 ASP 204 H 0.14 -0.07 -0.65 -0.55 8.40 7.27 2qbbB1 ASP 204 HA 0.06 0.21 0.79 -0.75 4.63 4.93 2qbbB1 ASP 204 HB2 0.10 0.01 -0.11 -0.04 2.71 2.67 2qbbB1 ASP 204 HB3 0.10 -0.09 0.14 -0.04 2.70 2.81 2qbbB1 ALA 205 H -0.02 0.08 0.07 -0.55 8.40 7.99 2qbbB1 ALA 205 HA -0.08 0.02 0.46 -0.75 4.34 3.99 2qbbB1 ALA 205 HB3 -0.09 0.11 0.13 -0.04 1.41 1.52 2qbbB1 ILE 206 H -0.02 0.15 0.12 -0.55 8.25 7.95 2qbbB1 ILE 206 HA 0.01 0.03 0.25 -0.75 4.18 3.73 2qbbB1 ILE 206 HB -0.01 0.05 0.02 -0.04 1.89 1.91 2qbbB1 ILE 206 HG12 -0.01 -0.08 0.16 -0.04 1.49 1.52 2qbbB1 ILE 206 HG13 0.00 0.09 0.06 -0.04 1.21 1.33 2qbbB1 ILE 206 HG23 0.01 0.03 0.01 -0.04 0.93 0.94 2qbbB1 ILE 206 HD13 0.01 -0.01 0.04 -0.04 0.88 0.88 2qbbB1 ARG 207 H -0.02 -0.02 -0.40 -0.55 8.46 7.46 2qbbB1 ARG 207 HA -0.00 0.11 0.60 -0.75 4.34 4.29 2qbbB1 ARG 207 HB2 -0.02 -0.06 0.09 -0.04 1.90 1.87 2qbbB1 ARG 207 HB3 -0.02 0.16 0.19 -0.04 1.80 2.08 2qbbB1 ARG 207 HG2 -0.01 0.05 0.05 -0.04 1.67 1.72 2qbbB1 ARG 207 HG3 -0.02 0.01 -0.09 -0.04 1.67 1.53 2qbbB1 ARG 207 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 2qbbB1 ARG 207 HD3 -0.01 -0.03 0.07 -0.04 3.22 3.21 2qbbB1 ALA 208 H -0.03 0.01 0.10 -0.55 8.40 7.94 2qbbB1 ALA 208 HA -0.10 0.01 0.37 -0.75 4.34 3.87 2qbbB1 ALA 208 HB3 -0.05 0.08 0.16 -0.04 1.41 1.56 2qbbB1 VAL 209 H 0.02 0.61 -0.16 -0.55 8.24 8.16 2qbbB1 VAL 209 HA 0.10 0.06 0.33 -0.75 4.13 3.87 2qbbB1 VAL 209 HB 0.09 -0.06 -0.10 -0.04 2.12 2.01 2qbbB1 VAL 209 HG13 0.06 0.09 -0.07 -0.04 0.97 1.01 2qbbB1 VAL 209 HG23 0.04 0.04 -0.13 -0.04 0.95 0.86 2qbbB1 THR 210 H 0.04 0.32 -0.16 -0.55 8.28 7.92 2qbbB1 THR 210 HA 0.05 -0.00 0.42 -0.75 4.39 4.11 2qbbB1 THR 210 HB 0.01 -0.02 -0.01 -0.04 4.32 4.26 2qbbB1 THR 210 HG23 0.02 -0.02 0.05 -0.04 1.22 1.22 2qbbB1 LEU 211 H 0.02 0.74 -0.12 -0.55 8.37 8.46 2qbbB1 LEU 211 HA 0.00 -0.02 0.34 -0.75 4.35 3.92 2qbbB1 LEU 211 HB2 -0.02 0.22 0.07 -0.04 1.64 1.86 2qbbB1 LEU 211 HB3 -0.01 0.01 0.12 -0.04 1.64 1.71 2qbbB1 LEU 211 HG -0.08 0.02 -0.13 -0.04 1.64 1.40 2qbbB1 LEU 211 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.63 2qbbB1 LEU 211 HD23 -0.03 -0.02 -0.00 -0.04 0.89 0.79 2qbbB1 TYR 212 H 0.17 0.50 -0.05 -0.55 8.29 8.36 2qbbB1 TYR 212 HA -0.04 0.02 0.41 -0.75 4.56 4.20 2qbbB1 TYR 212 HB2 0.08 0.08 0.09 -0.04 3.06 3.26 2qbbB1 TYR 212 HB3 0.21 0.05 -0.09 -0.04 2.98 3.11 2qbbB1 TYR 212 HD2 0.22 -0.02 -0.09 -0.04 7.15 7.21 2qbbB1 TYR 212 HE2 0.21 0.01 -0.08 -0.04 6.85 6.95 2qbbB1 LEU 213 H 0.16 0.42 -0.33 -0.55 8.37 8.06 2qbbB1 LEU 213 HA 0.17 0.03 0.33 -0.75 4.35 4.12 2qbbB1 LEU 213 HB2 0.12 0.21 0.25 -0.04 1.64 2.17 2qbbB1 LEU 213 HB3 0.07 -0.04 -0.01 -0.04 1.64 1.61 2qbbB1 LEU 213 HG 0.25 0.01 -0.03 -0.04 1.64 1.83 2qbbB1 LEU 213 HD13 0.10 -0.03 -0.19 -0.04 0.93 0.77 2qbbB1 LEU 213 HD23 0.32 -0.02 -0.07 -0.04 0.89 1.09 2qbbB1 GLY 214 H 0.01 0.67 -0.00 -0.55 8.43 8.56 2qbbB1 GLY 214 HA2 -0.05 0.06 0.48 -0.51 4.01 3.99 2qbbB1 GLY 214 HA3 -0.04 0.04 0.31 -0.51 4.01 3.82 2qbbB1 ALA 215 H -0.05 0.49 -0.18 -0.55 8.40 8.11 2qbbB1 ALA 215 HA -0.10 -0.03 0.38 -0.75 4.34 3.84 2qbbB1 ALA 215 HB3 -0.11 0.01 0.09 -0.04 1.41 1.36 2qbbB1 VAL 216 H -0.32 0.84 -0.13 -0.55 8.24 8.08 2qbbB1 VAL 216 HA -0.40 -0.00 0.42 -0.75 4.13 3.40 2qbbB1 VAL 216 HB -0.78 -0.06 -0.05 -0.04 2.12 1.19 2qbbB1 VAL 216 HG13 -1.19 0.03 -0.01 -0.04 0.97 -0.24 2qbbB1 VAL 216 HG23 -0.45 0.06 -0.00 -0.04 0.95 0.53 2qbbB1 ALA 217 H -0.10 0.40 -0.29 -0.55 8.40 7.87 2qbbB1 ALA 217 HA -0.01 0.04 0.27 -0.75 4.34 3.89 2qbbB1 ALA 217 HB3 -0.09 0.06 0.08 -0.04 1.41 1.42 2qbbB1 ALA 218 H -0.09 0.60 -0.12 -0.55 8.40 8.24 2qbbB1 ALA 218 HA -0.07 0.03 0.42 -0.75 4.34 3.97 2qbbB1 ALA 218 HB3 -0.07 0.02 0.10 -0.04 1.41 1.41 2qbbB1 THR 219 H -0.12 0.47 -0.06 -0.55 8.28 8.02 2qbbB1 THR 219 HA -0.08 -0.04 0.31 -0.75 4.39 3.81 2qbbB1 THR 219 HB -0.14 -0.01 0.04 -0.04 4.32 4.16 2qbbB1 THR 219 HG23 -0.10 -0.02 0.03 -0.04 1.22 1.09 2qbbB1 VAL 220 H -0.10 0.33 -0.96 -0.55 8.24 6.97 2qbbB1 VAL 220 HA -0.09 -0.00 0.61 -0.75 4.13 3.90 2qbbB1 VAL 220 HB -0.03 0.19 0.10 -0.04 2.12 2.35 2qbbB1 VAL 220 HG13 0.01 -0.02 -0.24 -0.04 0.97 0.67 2qbbB1 VAL 220 HG23 -0.12 -0.01 -0.15 -0.04 0.95 0.63 2qbbB1 ARG 221 H -0.06 0.68 0.27 -0.55 8.46 8.79 2qbbB1 ARG 221 HA -0.05 0.03 0.48 -0.75 4.34 4.04 2qbbB1 ARG 221 HB2 -0.05 -0.06 0.11 -0.04 1.90 1.85 2qbbB1 ARG 221 HB3 -0.07 0.06 0.16 -0.04 1.80 1.91 2qbbB1 ARG 221 HG2 -0.06 0.00 0.28 -0.04 1.67 1.84 2qbbB1 ARG 221 HG3 -0.05 0.00 -0.05 -0.04 1.67 1.53 2qbbB1 ARG 221 HD2 -0.05 -0.08 -0.03 -0.04 3.22 3.02 2qbbB1 ARG 221 HD3 -0.06 0.02 0.01 -0.04 3.22 3.15 2qbbB1 GLU 222 H -0.06 0.74 -0.13 -0.55 8.60 8.60 2qbbB1 GLU 222 HA -0.04 0.03 0.36 -0.75 4.29 3.89 2qbbB1 GLU 222 HB2 -0.05 0.05 -0.05 -0.04 2.09 2.00 2qbbB1 GLU 222 HB3 -0.04 -0.07 -0.05 -0.04 1.99 1.79 2qbbB1 GLU 222 HG2 -0.06 0.33 -0.21 -0.04 2.34 2.36 2qbbB1 GLU 222 HG3 -0.04 -0.09 -0.13 -0.04 2.34 2.04 2qbbB1 GLY 223 H -0.05 0.27 -0.40 -0.55 8.43 7.70 2qbbB1 GLY 223 HA2 -0.03 -0.06 0.33 -0.51 4.01 3.74 2qbbB1 GLY 223 HA3 -0.04 0.12 0.28 -0.51 4.01 3.87 2qbbB1 ARG 224 H -0.03 0.24 -0.83 -0.55 8.46 7.30 2qbbB1 ARG 224 HA -0.01 0.21 0.50 -0.75 4.34 4.29 2qbbB1 ARG 224 HB2 -0.03 -0.00 0.18 -0.04 1.90 2.01 2qbbB1 ARG 224 HB3 -0.02 -0.09 0.22 -0.04 1.80 1.86 2qbbB1 ARG 224 HG2 -0.03 0.05 0.05 -0.04 1.67 1.70 2qbbB1 ARG 224 HG3 -0.04 -0.16 0.18 -0.04 1.67 1.61 2qbbB1 ARG 224 HD2 -0.01 0.40 0.06 -0.04 3.22 3.63 2qbbB1 ARG 224 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.16 2qbbB1 SER 225 H -0.02 0.35 -1.08 -0.55 8.46 7.16 2qbbB1 SER 225 HA -0.01 -0.01 0.16 -0.75 4.49 3.87 2qbbB1 SER 225 HB2 -0.01 0.19 -0.15 -0.04 3.95 3.95 2qbbB1 SER 225 HB3 -0.01 -0.11 0.10 -0.04 3.93 3.87