============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 3 1.000 20.305 66.292 -9.256 -99.200 -91.000 PHE 43 1.000 12.677 64.452 -13.923 -99.200 -91.000 PHE 61 1.000 23.569 61.838 -24.632 -99.200 -91.000 TRP 80 1.040 37.326 45.776 -1.835 -99.200 -91.000 TRP6 80 1.020 35.855 44.411 -0.574 -99.200 -91.000 PHE 84 1.000 31.492 49.763 -14.848 -99.200 -91.000 TRP 87 1.040 27.125 53.232 -15.655 -99.200 -91.000 TRP6 87 1.020 26.662 54.348 -17.692 -99.200 -91.000 PHE 110 1.000 27.048 53.911 -29.251 -99.200 -91.000 PHE 127 1.000 24.966 57.867 -31.778 -99.200 -91.000 PHE 129 1.000 30.480 51.512 -27.127 -99.200 -91.000 TRP 158 1.040 30.822 49.922 -35.926 -99.200 -91.000 TRP6 158 1.020 31.464 52.013 -36.827 -99.200 -91.000 TRP 160 1.040 38.381 43.352 -31.386 -99.200 -91.000 TRP6 160 1.020 38.572 41.524 -32.877 -99.200 -91.000 TYR 217 0.840 12.430 35.977 -19.585 -99.200 -91.000 TYR 220 0.840 6.088 27.429 -23.786 -99.200 -91.000 PHE 225 1.000 7.489 39.463 -18.082 -99.200 -91.000 PHE 230 1.000 -3.979 40.284 -23.845 -99.200 -91.000 TYR 231 0.840 -3.520 35.837 -18.864 -99.200 -91.000 PHE 234 1.000 -7.784 42.313 -21.439 -99.200 -91.000 PHE 246 1.000 -10.851 48.463 -32.548 -99.200 -91.000 PHE 254 1.000 -6.041 55.191 -23.788 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qq3K1 SER 2 HA -0.03 -0.02 0.14 -0.75 4.49 3.83 2qq3K1 SER 2 HB2 -0.02 0.01 0.08 -0.04 3.95 3.97 2qq3K1 SER 2 HB3 -0.02 -0.03 0.06 -0.04 3.93 3.90 2qq3K1 GLU 3 H -0.12 0.12 0.10 -0.55 8.60 8.15 2qq3K1 GLU 3 HA -0.27 0.03 0.36 -0.75 4.29 3.65 2qq3K1 GLU 3 HB2 -0.45 -0.12 0.18 -0.04 2.09 1.66 2qq3K1 GLU 3 HB3 -0.78 -0.01 0.05 -0.04 1.99 1.21 2qq3K1 GLU 3 HG2 -0.19 0.03 0.09 -0.04 2.34 2.22 2qq3K1 GLU 3 HG3 -0.13 0.03 0.15 -0.04 2.34 2.34 2qq3K1 PHE 4 H -0.08 0.09 0.02 -0.55 8.34 7.82 2qq3K1 PHE 4 HA -0.03 0.19 0.91 -0.75 4.62 4.93 2qq3K1 PHE 4 HB2 -0.03 0.24 0.03 -0.04 3.15 3.35 2qq3K1 PHE 4 HB3 -0.04 -0.29 0.12 -0.04 3.06 2.81 2qq3K1 PHE 4 HD2 -0.05 -0.02 -0.02 -0.04 7.28 7.16 2qq3K1 PHE 4 HE2 -0.10 0.03 -0.03 -0.04 7.38 7.24 2qq3K1 PHE 4 HZ -0.12 0.05 -0.13 -0.04 7.32 7.08 2qq3K1 VAL 5 H 0.14 -0.03 0.21 -0.55 8.24 8.01 2qq3K1 VAL 5 HA 0.05 0.33 1.01 -0.75 4.13 4.76 2qq3K1 VAL 5 HB 0.02 0.00 0.07 -0.04 2.12 2.17 2qq3K1 VAL 5 HG13 0.02 0.04 -0.12 -0.04 0.97 0.87 2qq3K1 VAL 5 HG23 0.04 -0.02 -0.01 -0.04 0.95 0.92 2qq3K1 SER 6 H 0.06 -0.07 0.16 -0.55 8.46 8.06 2qq3K1 SER 6 HA -0.00 0.38 0.97 -0.75 4.49 5.08 2qq3K1 SER 6 HB2 -0.03 -0.03 0.05 -0.04 3.95 3.91 2qq3K1 SER 6 HB3 -0.03 -0.02 0.09 -0.04 3.93 3.92 2qq3K1 ILE 7 H 0.02 0.09 0.02 -0.55 8.25 7.83 2qq3K1 ILE 7 HA -0.06 0.13 0.96 -0.75 4.18 4.46 2qq3K1 ILE 7 HB -0.16 0.09 -0.06 -0.04 1.89 1.72 2qq3K1 ILE 7 HG12 -0.37 -0.19 -0.08 -0.04 1.49 0.80 2qq3K1 ILE 7 HG13 -0.38 0.04 -0.41 -0.04 1.21 0.42 2qq3K1 ILE 7 HG23 -0.16 -0.04 -0.24 -0.04 0.93 0.44 2qq3K1 ILE 7 HD13 -0.83 0.02 -0.29 -0.04 0.88 -0.26 2qq3K1 ALA 8 H -0.03 0.57 0.25 -0.55 8.40 8.65 2qq3K1 ALA 8 HA 0.10 0.12 0.80 -0.75 4.34 4.60 2qq3K1 ALA 8 HB3 0.04 0.02 -0.01 -0.04 1.41 1.41 2qq3K1 ALA 9 H 0.15 0.19 0.18 -0.55 8.40 8.37 2qq3K1 ALA 9 HA 0.14 0.41 1.25 -0.75 4.34 5.38 2qq3K1 ALA 9 HB3 0.07 -0.01 0.01 -0.04 1.41 1.44 2qq3K1 ARG 10 H 0.25 0.71 0.43 -0.55 8.46 9.30 2qq3K1 ARG 10 HA 0.17 0.11 0.66 -0.75 4.34 4.53 2qq3K1 ARG 10 HB2 0.07 0.01 0.06 -0.04 1.90 2.00 2qq3K1 ARG 10 HB3 0.08 0.05 -0.17 -0.04 1.80 1.72 2qq3K1 ARG 10 HG2 0.07 0.02 -0.06 -0.04 1.67 1.66 2qq3K1 ARG 10 HG3 0.04 -0.00 -0.23 -0.04 1.67 1.44 2qq3K1 ARG 10 HD2 0.03 0.02 -0.11 -0.04 3.22 3.12 2qq3K1 ARG 10 HD3 0.04 -0.01 -0.13 -0.04 3.22 3.08 2qq3K1 GLN 11 H 0.10 0.20 0.16 -0.55 8.47 8.38 2qq3K1 GLN 11 HA -0.08 0.25 1.11 -0.75 4.36 4.88 2qq3K1 GLN 11 HB2 0.17 -0.01 -0.08 -0.04 2.15 2.19 2qq3K1 GLN 11 HB3 0.09 -0.05 0.12 -0.04 2.02 2.14 2qq3K1 GLN 11 HG2 -0.00 -0.02 -0.44 -0.04 2.40 1.89 2qq3K1 GLN 11 HG3 -0.07 0.03 -0.34 -0.04 2.39 1.97 2qq3K1 GLN 11 HE21 0.03 -0.11 -0.11 -0.04 6.97 6.74 2qq3K1 GLN 11 HE22 0.00 0.49 -0.04 -0.04 7.69 8.10 2qq3K1 GLU 12 H -0.07 0.80 0.19 -0.55 8.60 8.98 2qq3K1 GLU 12 HA -0.00 0.11 0.89 -0.75 4.29 4.53 2qq3K1 GLU 12 HB2 -0.01 -0.04 -0.06 -0.04 2.09 1.94 2qq3K1 GLU 12 HB3 -0.03 0.04 0.17 -0.04 1.99 2.13 2qq3K1 GLU 12 HG2 -0.01 0.00 -0.14 -0.04 2.34 2.15 2qq3K1 GLU 12 HG3 -0.00 -0.00 0.00 -0.04 2.34 2.29 2qq3K1 GLY 13 H -0.01 0.18 0.06 -0.55 8.43 8.11 2qq3K1 GLY 13 HA2 -0.01 0.04 0.34 -0.51 4.01 3.87 2qq3K1 GLY 13 HA3 -0.01 0.05 0.55 -0.51 4.01 4.09 2qq3K1 ALA 14 H -0.02 0.15 0.21 -0.55 8.40 8.19 2qq3K1 ALA 14 HA -0.03 0.36 0.86 -0.75 4.34 4.78 2qq3K1 ALA 14 HB3 -0.02 -0.01 0.19 -0.04 1.41 1.54 2qq3K1 VAL 15 H -0.07 0.35 -0.44 -0.55 8.24 7.53 2qq3K1 VAL 15 HA -0.13 0.31 1.11 -0.75 4.13 4.67 2qq3K1 VAL 15 HB -0.07 0.04 0.12 -0.04 2.12 2.17 2qq3K1 VAL 15 HG13 -0.08 -0.01 -0.26 -0.04 0.97 0.57 2qq3K1 VAL 15 HG23 -0.04 -0.02 -0.23 -0.04 0.95 0.62 2qq3K1 GLY 16 H -0.35 0.71 0.36 -0.55 8.43 8.61 2qq3K1 GLY 16 HA2 -0.73 0.08 0.83 -0.51 4.01 3.69 2qq3K1 GLY 16 HA3 -1.67 0.03 0.36 -0.51 4.01 2.22 2qq3K1 ILE 17 H -0.14 0.86 0.47 -0.55 8.25 8.89 2qq3K1 ILE 17 HA -0.03 0.25 1.16 -0.75 4.18 4.80 2qq3K1 ILE 17 HB 0.02 -0.05 0.10 -0.04 1.89 1.92 2qq3K1 ILE 17 HG12 -0.04 0.02 -0.21 -0.04 1.49 1.22 2qq3K1 ILE 17 HG13 -0.08 0.05 -0.40 -0.04 1.21 0.73 2qq3K1 ILE 17 HG23 0.02 -0.02 -0.21 -0.04 0.93 0.68 2qq3K1 ILE 17 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 2qq3K1 ILE 18 H 0.06 0.79 0.37 -0.55 8.25 8.92 2qq3K1 ILE 18 HA 0.08 0.18 1.08 -0.75 4.18 4.77 2qq3K1 ILE 18 HB 0.05 0.06 0.18 -0.04 1.89 2.14 2qq3K1 ILE 18 HG12 0.10 -0.04 -0.12 -0.04 1.49 1.39 2qq3K1 ILE 18 HG13 0.39 -0.01 -0.37 -0.04 1.21 1.18 2qq3K1 ILE 18 HG23 -0.10 -0.04 -0.21 -0.04 0.93 0.55 2qq3K1 ILE 18 HD13 0.06 0.01 -0.20 -0.04 0.88 0.72 2qq3K1 GLU 19 H 0.01 0.81 0.33 -0.55 8.60 9.19 2qq3K1 GLU 19 HA -0.02 0.33 1.06 -0.75 4.29 4.90 2qq3K1 GLU 19 HB2 0.02 -0.01 -0.10 -0.04 2.09 1.96 2qq3K1 GLU 19 HB3 0.01 -0.01 0.12 -0.04 1.99 2.06 2qq3K1 GLU 19 HG2 -0.02 0.10 -0.30 -0.04 2.34 2.08 2qq3K1 GLU 19 HG3 -0.00 -0.01 -0.26 -0.04 2.34 2.03 2qq3K1 LEU 20 H -0.11 0.67 0.45 -0.55 8.37 8.84 2qq3K1 LEU 20 HA -0.11 0.01 0.59 -0.75 4.35 4.08 2qq3K1 LEU 20 HB2 -0.17 -0.02 0.32 -0.04 1.64 1.73 2qq3K1 LEU 20 HB3 -0.14 -0.03 0.13 -0.04 1.64 1.56 2qq3K1 LEU 20 HG -0.31 0.15 0.09 -0.04 1.64 1.53 2qq3K1 LEU 20 HD13 -0.41 0.12 0.04 -0.04 0.93 0.63 2qq3K1 LEU 20 HD23 -0.17 -0.03 -0.06 -0.04 0.89 0.58 2qq3K1 ALA 21 H -0.05 0.76 0.49 -0.55 8.40 9.05 2qq3K1 ALA 21 HA -0.02 0.14 0.99 -0.75 4.34 4.69 2qq3K1 ALA 21 HB3 -0.00 -0.01 -0.21 -0.04 1.41 1.15 2qq3K1 ARG 22 H -0.04 0.18 -0.22 -0.55 8.46 7.83 2qq3K1 ARG 22 HA -0.01 0.24 0.79 -0.75 4.34 4.61 2qq3K1 ARG 22 HB2 -0.02 0.00 0.07 -0.04 1.90 1.91 2qq3K1 ARG 22 HB3 -0.01 -0.11 0.19 -0.04 1.80 1.84 2qq3K1 ARG 22 HG2 -0.02 0.09 -0.23 -0.04 1.67 1.46 2qq3K1 ARG 22 HG3 -0.01 -0.08 0.02 -0.04 1.67 1.56 2qq3K1 ARG 22 HD2 -0.00 0.34 0.33 -0.04 3.22 3.85 2qq3K1 ARG 22 HD3 0.00 0.07 0.09 -0.04 3.22 3.33 2qq3K1 PRO 23 HA -0.01 0.03 0.46 -0.51 4.44 4.40 2qq3K1 PRO 23 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.24 2qq3K1 PRO 23 HB3 -0.01 0.23 -0.13 -0.04 2.02 2.07 2qq3K1 PRO 23 HG2 -0.00 0.03 -0.04 -0.04 2.03 1.98 2qq3K1 PRO 23 HG3 -0.00 0.09 -0.07 -0.04 2.03 2.00 2qq3K1 PRO 23 HD2 -0.01 0.27 -0.26 -0.04 3.68 3.64 2qq3K1 PRO 23 HD3 -0.01 0.16 -0.05 -0.04 3.65 3.70 2qq3K1 ASP 24 H -0.00 0.16 -0.37 -0.55 8.40 7.63 2qq3K1 ASP 24 HA 0.00 0.11 0.43 -0.75 4.63 4.41 2qq3K1 ASP 24 HB2 0.00 0.04 0.04 -0.04 2.71 2.75 2qq3K1 ASP 24 HB3 0.00 0.04 0.07 -0.04 2.70 2.77 2qq3K1 VAL 25 H -0.00 0.37 -0.34 -0.55 8.24 7.71 2qq3K1 VAL 25 HA 0.01 0.26 0.84 -0.75 4.13 4.48 2qq3K1 VAL 25 HB 0.01 -0.03 0.18 -0.04 2.12 2.24 2qq3K1 VAL 25 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 2qq3K1 VAL 25 HG23 0.00 -0.06 0.02 -0.04 0.95 0.88 2qq3K1 LEU 26 H -0.00 0.48 -0.26 -0.55 8.37 8.04 2qq3K1 LEU 26 HA -0.01 0.04 0.31 -0.75 4.35 3.94 2qq3K1 LEU 26 HB2 0.00 0.18 -0.09 -0.04 1.64 1.70 2qq3K1 LEU 26 HB3 -0.00 -0.12 0.16 -0.04 1.64 1.64 2qq3K1 LEU 26 HG 0.00 0.04 -0.20 -0.04 1.64 1.44 2qq3K1 LEU 26 HD13 0.00 0.00 -0.05 -0.04 0.93 0.84 2qq3K1 LEU 26 HD23 -0.00 0.02 0.04 -0.04 0.89 0.90 2qq3K1 ASN 27 H -0.02 0.44 -0.36 -0.55 8.53 8.05 2qq3K1 ASN 27 HA -0.03 -0.05 0.13 -0.75 4.76 4.06 2qq3K1 ASN 27 HB2 -0.08 0.15 -0.29 -0.04 2.88 2.62 2qq3K1 ASN 27 HB3 -0.11 -0.02 0.15 -0.04 2.79 2.76 2qq3K1 ASN 27 HD21 -0.05 0.25 0.06 -0.04 7.03 7.25 2qq3K1 ASN 27 HD22 -0.07 0.31 -0.19 -0.04 7.74 7.74 2qq3K1 ALA 28 H 0.00 0.25 -0.33 -0.55 8.40 7.78 2qq3K1 ALA 28 HA 0.04 0.21 0.05 -0.75 4.34 3.89 2qq3K1 ALA 28 HB3 0.03 -0.00 -0.18 -0.04 1.41 1.22 2qq3K1 LEU 29 H 0.08 0.65 0.33 -0.55 8.37 8.88 2qq3K1 LEU 29 HA 0.03 0.10 0.60 -0.75 4.35 4.33 2qq3K1 LEU 29 HB2 0.21 -0.15 0.15 -0.04 1.64 1.81 2qq3K1 LEU 29 HB3 0.19 0.00 -0.02 -0.04 1.64 1.77 2qq3K1 LEU 29 HG 0.10 0.13 -0.01 -0.04 1.64 1.81 2qq3K1 LEU 29 HD13 0.36 -0.08 -0.28 -0.04 0.93 0.89 2qq3K1 LEU 29 HD23 -0.03 0.02 -0.08 -0.04 0.89 0.76 2qq3K1 SER 30 H 0.02 0.21 0.24 -0.55 8.46 8.39 2qq3K1 SER 30 HA 0.06 0.11 0.74 -0.75 4.49 4.64 2qq3K1 SER 30 HB2 0.02 0.00 0.19 -0.04 3.95 4.13 2qq3K1 SER 30 HB3 0.02 0.16 0.10 -0.04 3.93 4.16 2qq3K1 ARG 31 H 0.04 0.22 0.18 -0.55 8.46 8.34 2qq3K1 ARG 31 HA 0.05 0.13 0.44 -0.75 4.34 4.21 2qq3K1 ARG 31 HB2 0.01 -0.00 0.14 -0.04 1.90 2.00 2qq3K1 ARG 31 HB3 0.00 0.10 0.05 -0.04 1.80 1.91 2qq3K1 ARG 31 HG2 0.02 0.03 0.03 -0.04 1.67 1.70 2qq3K1 ARG 31 HG3 0.03 -0.05 0.06 -0.04 1.67 1.67 2qq3K1 ARG 31 HD2 -0.02 0.06 0.02 -0.04 3.22 3.24 2qq3K1 ARG 31 HD3 -0.06 -0.02 0.00 -0.04 3.22 3.11 2qq3K1 GLN 32 H 0.01 0.03 -0.14 -0.55 8.47 7.82 2qq3K1 GLN 32 HA -0.00 0.18 0.44 -0.75 4.36 4.22 2qq3K1 GLN 32 HB2 0.01 0.07 0.09 -0.04 2.15 2.27 2qq3K1 GLN 32 HB3 0.00 -0.10 0.09 -0.04 2.02 1.97 2qq3K1 GLN 32 HG2 0.01 0.03 -0.06 -0.04 2.40 2.33 2qq3K1 GLN 32 HG3 0.01 -0.04 -0.27 -0.04 2.39 2.05 2qq3K1 GLN 32 HE21 0.01 0.08 0.01 -0.04 6.97 7.04 2qq3K1 GLN 32 HE22 0.02 -0.07 0.03 -0.04 7.69 7.63 2qq3K1 MET 33 H -0.01 -0.00 -0.20 -0.55 8.47 7.71 2qq3K1 MET 33 HA -0.05 0.03 0.37 -0.75 4.52 4.11 2qq3K1 MET 33 HB2 -0.03 -0.01 0.13 -0.04 2.15 2.20 2qq3K1 MET 33 HB3 -0.03 0.03 0.14 -0.04 2.03 2.12 2qq3K1 MET 33 HG2 -0.11 0.01 -0.18 -0.04 2.63 2.31 2qq3K1 MET 33 HG3 -0.08 -0.03 -0.04 -0.04 2.56 2.37 2qq3K1 MET 33 HE3 -0.04 0.00 -0.05 -0.04 2.10 1.98 2qq3K1 VAL 34 H -0.05 0.50 -0.22 -0.55 8.24 7.92 2qq3K1 VAL 34 HA -0.26 0.04 0.34 -0.75 4.13 3.50 2qq3K1 VAL 34 HB -0.08 0.09 0.09 -0.04 2.12 2.17 2qq3K1 VAL 34 HG13 -0.62 0.01 -0.16 -0.04 0.97 0.16 2qq3K1 VAL 34 HG23 0.01 0.04 -0.07 -0.04 0.95 0.90 2qq3K1 ALA 35 H -0.07 0.37 -0.34 -0.55 8.40 7.82 2qq3K1 ALA 35 HA -0.09 0.04 0.41 -0.75 4.34 3.94 2qq3K1 ALA 35 HB3 -0.02 0.05 0.13 -0.04 1.41 1.52 2qq3K1 GLU 36 H -0.08 0.34 -0.21 -0.55 8.60 8.10 2qq3K1 GLU 36 HA -0.02 0.08 0.49 -0.75 4.29 4.09 2qq3K1 GLU 36 HB2 -0.17 0.08 0.13 -0.04 2.09 2.09 2qq3K1 GLU 36 HB3 -0.40 -0.05 0.02 -0.04 1.99 1.52 2qq3K1 GLU 36 HG2 0.16 0.08 0.04 -0.04 2.34 2.58 2qq3K1 GLU 36 HG3 0.01 0.23 0.06 -0.04 2.34 2.60 2qq3K1 ILE 37 H -0.21 0.58 -0.06 -0.55 8.25 8.01 2qq3K1 ILE 37 HA -0.27 -0.02 0.33 -0.75 4.18 3.47 2qq3K1 ILE 37 HB -0.25 0.11 0.12 -0.04 1.89 1.83 2qq3K1 ILE 37 HG12 -0.18 -0.03 -0.05 -0.04 1.49 1.18 2qq3K1 ILE 37 HG13 -0.20 0.08 -0.00 -0.04 1.21 1.04 2qq3K1 ILE 37 HG23 -0.16 0.01 -0.15 -0.04 0.93 0.58 2qq3K1 ILE 37 HD13 -0.18 -0.02 -0.11 -0.04 0.88 0.53 2qq3K1 VAL 38 H -0.18 0.52 -0.25 -0.55 8.24 7.78 2qq3K1 VAL 38 HA -0.11 0.04 0.32 -0.75 4.13 3.63 2qq3K1 VAL 38 HB -0.10 0.09 0.13 -0.04 2.12 2.20 2qq3K1 VAL 38 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 2qq3K1 VAL 38 HG23 -0.20 0.04 0.01 -0.04 0.95 0.76 2qq3K1 ALA 39 H -0.08 0.43 -0.19 -0.55 8.40 8.02 2qq3K1 ALA 39 HA -0.00 0.03 0.41 -0.75 4.34 4.02 2qq3K1 ALA 39 HB3 0.10 0.01 0.11 -0.04 1.41 1.59 2qq3K1 ALA 40 H -0.21 0.60 -0.14 -0.55 8.40 8.10 2qq3K1 ALA 40 HA -0.15 0.00 0.38 -0.75 4.34 3.81 2qq3K1 ALA 40 HB3 -0.41 0.00 0.03 -0.04 1.41 0.99 2qq3K1 VAL 41 H -0.09 0.68 -0.08 -0.55 8.24 8.20 2qq3K1 VAL 41 HA 0.13 0.01 0.36 -0.75 4.13 3.88 2qq3K1 VAL 41 HB -0.03 0.05 0.10 -0.04 2.12 2.20 2qq3K1 VAL 41 HG13 0.04 0.01 -0.16 -0.04 0.97 0.81 2qq3K1 VAL 41 HG23 -0.01 0.03 -0.03 -0.04 0.95 0.90 2qq3K1 GLU 42 H -0.02 0.62 -0.09 -0.55 8.60 8.56 2qq3K1 GLU 42 HA 0.02 0.04 0.39 -0.75 4.29 3.98 2qq3K1 GLU 42 HB2 -0.01 0.06 0.10 -0.04 2.09 2.20 2qq3K1 GLU 42 HB3 0.01 -0.06 0.03 -0.04 1.99 1.93 2qq3K1 GLU 42 HG2 0.00 -0.00 -0.00 -0.04 2.34 2.30 2qq3K1 GLU 42 HG3 -0.02 0.34 0.11 -0.04 2.34 2.73 2qq3K1 ALA 43 H -0.04 0.46 -0.32 -0.55 8.40 7.95 2qq3K1 ALA 43 HA -0.01 0.01 0.46 -0.75 4.34 4.05 2qq3K1 ALA 43 HB3 -0.11 0.02 0.08 -0.04 1.41 1.35 2qq3K1 PHE 44 H -0.01 0.55 -0.09 -0.55 8.34 8.24 2qq3K1 PHE 44 HA 0.02 -0.05 0.43 -0.75 4.62 4.26 2qq3K1 PHE 44 HB2 0.00 0.12 0.14 -0.04 3.15 3.38 2qq3K1 PHE 44 HB3 0.01 0.02 -0.07 -0.04 3.06 2.97 2qq3K1 PHE 44 HD2 0.00 0.02 -0.10 -0.04 7.28 7.16 2qq3K1 PHE 44 HE2 0.01 -0.03 -0.23 -0.04 7.38 7.09 2qq3K1 PHE 44 HZ 0.03 -0.06 -0.17 -0.04 7.32 7.08 2qq3K1 ASP 45 H 0.12 0.46 -0.29 -0.55 8.40 8.14 2qq3K1 ASP 45 HA 0.07 0.08 0.39 -0.75 4.63 4.41 2qq3K1 ASP 45 HB2 0.06 0.01 0.06 -0.04 2.71 2.80 2qq3K1 ASP 45 HB3 0.05 0.10 0.17 -0.04 2.70 2.98 2qq3K1 ARG 46 H 0.05 0.44 -0.15 -0.55 8.46 8.25 2qq3K1 ARG 46 HA 0.03 0.01 0.41 -0.75 4.34 4.03 2qq3K1 ARG 46 HB2 0.03 0.07 0.15 -0.04 1.90 2.12 2qq3K1 ARG 46 HB3 0.02 -0.12 0.03 -0.04 1.80 1.69 2qq3K1 ARG 46 HG2 0.02 -0.05 0.03 -0.04 1.67 1.63 2qq3K1 ARG 46 HG3 0.02 0.32 0.10 -0.04 1.67 2.07 2qq3K1 ARG 46 HD2 0.01 -0.05 0.01 -0.04 3.22 3.15 2qq3K1 ARG 46 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.13 2qq3K1 ASN 47 H 0.09 0.43 -0.27 -0.55 8.53 8.23 2qq3K1 ASN 47 HA 0.05 -0.10 0.46 -0.75 4.76 4.42 2qq3K1 ASN 47 HB2 0.13 0.08 0.14 -0.04 2.88 3.19 2qq3K1 ASN 47 HB3 0.15 0.19 0.22 -0.04 2.79 3.31 2qq3K1 ASN 47 HD21 0.09 -0.02 -0.04 -0.04 7.03 7.02 2qq3K1 ASN 47 HD22 0.16 0.02 -0.03 -0.04 7.74 7.85 2qq3K1 GLU 48 H 0.03 0.09 0.28 -0.55 8.60 8.45 2qq3K1 GLU 48 HA 0.02 0.19 0.37 -0.75 4.29 4.12 2qq3K1 GLU 48 HB2 0.02 -0.10 0.15 -0.04 2.09 2.12 2qq3K1 GLU 48 HB3 0.01 -0.00 0.07 -0.04 1.99 2.04 2qq3K1 GLU 48 HG2 0.02 0.14 0.15 -0.04 2.34 2.60 2qq3K1 GLU 48 HG3 0.01 -0.08 0.09 -0.04 2.34 2.32 2qq3K1 LYS 49 H 0.03 -0.06 -0.42 -0.55 8.42 7.42 2qq3K1 LYS 49 HA 0.01 0.15 0.58 -0.75 4.32 4.30 2qq3K1 LYS 49 HB2 0.04 -0.05 -0.01 -0.04 1.87 1.81 2qq3K1 LYS 49 HB3 0.02 0.03 0.03 -0.04 1.79 1.82 2qq3K1 LYS 49 HG2 0.02 -0.07 -0.04 -0.04 1.46 1.33 2qq3K1 LYS 49 HG3 0.02 -0.03 -0.00 -0.04 1.46 1.41 2qq3K1 LYS 49 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2qq3K1 LYS 49 HD3 0.01 0.11 -0.04 -0.04 1.68 1.72 2qq3K1 LYS 49 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2qq3K1 LYS 49 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.92 2qq3K1 VAL 50 H 0.03 0.46 -0.28 -0.55 8.24 7.90 2qq3K1 VAL 50 HA -0.05 0.06 0.73 -0.75 4.13 4.11 2qq3K1 VAL 50 HB 0.06 0.46 0.22 -0.04 2.12 2.82 2qq3K1 VAL 50 HG13 -0.21 -0.07 -0.17 -0.04 0.97 0.48 2qq3K1 VAL 50 HG23 0.05 -0.08 -0.13 -0.04 0.95 0.75 2qq3K1 ARG 51 H -0.04 0.47 0.32 -0.55 8.46 8.67 2qq3K1 ARG 51 HA -0.01 0.19 0.80 -0.75 4.34 4.56 2qq3K1 ARG 51 HB2 -0.02 -0.01 0.18 -0.04 1.90 2.01 2qq3K1 ARG 51 HB3 -0.02 -0.03 0.14 -0.04 1.80 1.85 2qq3K1 ARG 51 HG2 -0.01 0.00 -0.02 -0.04 1.67 1.60 2qq3K1 ARG 51 HG3 -0.01 0.03 -0.06 -0.04 1.67 1.58 2qq3K1 ARG 51 HD2 -0.00 0.07 0.15 -0.04 3.22 3.40 2qq3K1 ARG 51 HD3 -0.01 0.01 0.10 -0.04 3.22 3.28 2qq3K1 VAL 52 H -0.07 0.27 0.20 -0.55 8.24 8.08 2qq3K1 VAL 52 HA -0.03 0.29 0.75 -0.75 4.13 4.39 2qq3K1 VAL 52 HB -0.05 -0.09 -0.01 -0.04 2.12 1.92 2qq3K1 VAL 52 HG13 -0.03 -0.03 -0.16 -0.04 0.97 0.71 2qq3K1 VAL 52 HG23 -0.03 0.02 -0.29 -0.04 0.95 0.61 2qq3K1 ILE 53 H -0.03 0.68 0.24 -0.55 8.25 8.60 2qq3K1 ILE 53 HA -0.16 0.22 1.14 -0.75 4.18 4.63 2qq3K1 ILE 53 HB 0.02 0.06 0.09 -0.04 1.89 2.02 2qq3K1 ILE 53 HG12 -0.08 -0.07 -0.13 -0.04 1.49 1.16 2qq3K1 ILE 53 HG13 -0.03 0.01 -0.48 -0.04 1.21 0.68 2qq3K1 ILE 53 HG23 0.07 -0.04 -0.19 -0.04 0.93 0.73 2qq3K1 ILE 53 HD13 0.13 -0.00 -0.17 -0.04 0.88 0.79 2qq3K1 VAL 54 H -0.07 0.78 0.40 -0.55 8.24 8.80 2qq3K1 VAL 54 HA 0.02 0.28 1.09 -0.75 4.13 4.77 2qq3K1 VAL 54 HB -0.02 -0.02 0.09 -0.04 2.12 2.13 2qq3K1 VAL 54 HG13 0.03 -0.03 -0.21 -0.04 0.97 0.72 2qq3K1 VAL 54 HG23 -0.02 -0.00 -0.22 -0.04 0.95 0.66 2qq3K1 LEU 55 H 0.08 0.63 0.44 -0.55 8.37 8.97 2qq3K1 LEU 55 HA 0.07 0.28 1.11 -0.75 4.35 5.06 2qq3K1 LEU 55 HB2 0.22 -0.04 0.13 -0.04 1.64 1.91 2qq3K1 LEU 55 HB3 0.12 -0.03 0.04 -0.04 1.64 1.73 2qq3K1 LEU 55 HG 0.08 0.05 -0.22 -0.04 1.64 1.51 2qq3K1 LEU 55 HD13 0.08 0.00 -0.12 -0.04 0.93 0.85 2qq3K1 LEU 55 HD23 0.04 0.02 -0.12 -0.04 0.89 0.79 2qq3K1 THR 56 H 0.06 0.66 0.45 -0.55 8.28 8.89 2qq3K1 THR 56 HA 0.42 0.19 0.76 -0.75 4.39 5.01 2qq3K1 THR 56 HB 0.10 -0.03 -0.21 -0.04 4.32 4.14 2qq3K1 THR 56 HG23 0.04 0.00 -0.24 -0.04 1.22 0.99 2qq3K1 GLY 57 H 0.18 0.15 0.22 -0.55 8.43 8.43 2qq3K1 GLY 57 HA2 -0.11 0.06 1.19 -0.51 4.01 4.64 2qq3K1 GLY 57 HA3 -0.08 0.19 0.50 -0.51 4.01 4.11 2qq3K1 ARG 58 H -0.04 0.49 0.29 -0.55 8.46 8.65 2qq3K1 ARG 58 HA 0.00 0.06 0.57 -0.75 4.34 4.22 2qq3K1 ARG 58 HB2 -0.01 0.02 0.05 -0.04 1.90 1.92 2qq3K1 ARG 58 HB3 -0.02 0.02 0.20 -0.04 1.80 1.96 2qq3K1 ARG 58 HG2 -0.00 -0.05 -0.10 -0.04 1.67 1.48 2qq3K1 ARG 58 HG3 0.00 -0.01 0.06 -0.04 1.67 1.68 2qq3K1 ARG 58 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.08 2qq3K1 ARG 58 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 2qq3K1 GLY 59 H 0.00 0.12 0.17 -0.55 8.43 8.18 2qq3K1 GLY 59 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 2qq3K1 GLY 59 HA3 -0.00 0.05 0.74 -0.51 4.01 4.28 2qq3K1 ARG 60 H -0.00 0.10 0.16 -0.55 8.46 8.17 2qq3K1 ARG 60 HA -0.00 0.26 0.80 -0.75 4.34 4.64 2qq3K1 ARG 60 HB2 -0.01 0.03 0.15 -0.04 1.90 2.03 2qq3K1 ARG 60 HB3 -0.01 -0.01 0.06 -0.04 1.80 1.80 2qq3K1 ARG 60 HG2 -0.01 -0.02 0.05 -0.04 1.67 1.65 2qq3K1 ARG 60 HG3 -0.01 -0.02 -0.27 -0.04 1.67 1.33 2qq3K1 ARG 60 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 2qq3K1 ARG 60 HD3 -0.01 0.01 0.01 -0.04 3.22 3.20 2qq3K1 ALA 61 H -0.00 0.18 -0.16 -0.55 8.40 7.88 2qq3K1 ALA 61 HA 0.00 -0.04 0.94 -0.75 4.34 4.48 2qq3K1 ALA 61 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.37 2qq3K1 PHE 62 H 0.12 0.13 -0.03 -0.55 8.34 8.01 2qq3K1 PHE 62 HA -0.02 0.04 0.60 -0.75 4.62 4.49 2qq3K1 PHE 62 HB2 -0.06 -0.28 0.05 -0.04 3.15 2.82 2qq3K1 PHE 62 HB3 -0.07 0.09 -0.02 -0.04 3.06 3.01 2qq3K1 PHE 62 HD2 0.02 -0.08 0.01 -0.04 7.28 7.19 2qq3K1 PHE 62 HE2 0.08 0.13 -0.22 -0.04 7.38 7.33 2qq3K1 PHE 62 HZ 0.07 0.07 -0.22 -0.04 7.32 7.20 2qq3K1 ALA 63 H 0.24 0.26 0.19 -0.55 8.40 8.55 2qq3K1 ALA 63 HA -0.04 0.26 -0.01 -0.75 4.34 3.80 2qq3K1 ALA 63 HB3 -0.06 0.02 0.17 -0.04 1.41 1.51 2qq3K1 ALA 64 H 0.01 0.67 -0.03 -0.55 8.40 8.51 2qq3K1 ALA 64 HA 0.03 -0.12 0.64 -0.75 4.34 4.13 2qq3K1 ALA 64 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2qq3K1 GLY 65 H 0.09 0.34 0.21 -0.55 8.43 8.52 2qq3K1 GLY 65 HA2 0.11 -0.12 0.28 -0.51 4.01 3.77 2qq3K1 GLY 65 HA3 0.08 0.14 0.43 -0.51 4.01 4.14 2qq3K1 ALA 66 H 0.10 0.11 0.16 -0.55 8.40 8.22 2qq3K1 ALA 66 HA 0.11 0.11 0.89 -0.75 4.34 4.70 2qq3K1 ALA 66 HB3 0.13 0.00 0.08 -0.04 1.41 1.58 2qq3K1 ASP 67 H 0.08 0.42 -0.08 -0.55 8.40 8.27 2qq3K1 ASP 67 HA 0.04 0.13 0.51 -0.75 4.63 4.55 2qq3K1 ASP 67 HB2 0.04 0.05 -0.09 -0.04 2.71 2.67 2qq3K1 ASP 67 HB3 0.04 -0.05 0.18 -0.04 2.70 2.82 2qq3K1 ILE 68 H 0.04 0.27 0.19 -0.55 8.25 8.21 2qq3K1 ILE 68 HA 0.05 0.12 0.44 -0.75 4.18 4.04 2qq3K1 ILE 68 HB 0.04 0.00 0.11 -0.04 1.89 1.99 2qq3K1 ILE 68 HG12 0.05 0.11 0.07 -0.04 1.49 1.68 2qq3K1 ILE 68 HG13 0.05 0.07 0.01 -0.04 1.21 1.29 2qq3K1 ILE 68 HG23 0.04 0.03 -0.08 -0.04 0.93 0.87 2qq3K1 ILE 68 HD13 0.06 -0.03 -0.16 -0.04 0.88 0.72 2qq3K1 GLN 69 H 0.03 0.10 -0.00 -0.55 8.47 8.05 2qq3K1 GLN 69 HA 0.02 0.13 0.40 -0.75 4.36 4.16 2qq3K1 GLN 69 HB2 0.02 0.05 0.12 -0.04 2.15 2.30 2qq3K1 GLN 69 HB3 0.02 -0.07 0.07 -0.04 2.02 2.01 2qq3K1 GLN 69 HG2 0.02 0.04 -0.02 -0.04 2.40 2.39 2qq3K1 GLN 69 HG3 0.02 0.02 -0.26 -0.04 2.39 2.12 2qq3K1 GLN 69 HE21 0.02 0.04 0.02 -0.04 6.97 7.01 2qq3K1 GLN 69 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.63 2qq3K1 GLU 70 H 0.03 0.05 -0.31 -0.55 8.60 7.82 2qq3K1 GLU 70 HA 0.02 0.14 0.39 -0.75 4.29 4.09 2qq3K1 GLU 70 HB2 0.02 0.04 0.13 -0.04 2.09 2.24 2qq3K1 GLU 70 HB3 0.02 -0.05 0.08 -0.04 1.99 2.00 2qq3K1 GLU 70 HG2 0.04 0.20 -0.01 -0.04 2.34 2.52 2qq3K1 GLU 70 HG3 0.03 0.07 -0.26 -0.04 2.34 2.14 2qq3K1 MET 71 H 0.03 0.34 -0.47 -0.55 8.47 7.82 2qq3K1 MET 71 HA 0.03 0.19 0.97 -0.75 4.52 4.95 2qq3K1 MET 71 HB2 0.04 -0.03 0.12 -0.04 2.15 2.24 2qq3K1 MET 71 HB3 0.03 -0.06 -0.10 -0.04 2.03 1.86 2qq3K1 MET 71 HG2 0.05 0.06 0.04 -0.04 2.63 2.74 2qq3K1 MET 71 HG3 0.04 0.09 -0.23 -0.04 2.56 2.42 2qq3K1 MET 71 HE3 0.08 0.02 -0.13 -0.04 2.10 2.03 2qq3K1 ALA 72 H 0.03 0.29 0.03 -0.55 8.40 8.20 2qq3K1 ALA 72 HA 0.03 0.06 0.38 -0.75 4.34 4.05 2qq3K1 ALA 72 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 2qq3K1 LYS 73 H 0.02 0.05 -0.37 -0.55 8.42 7.57 2qq3K1 LYS 73 HA 0.02 0.28 0.93 -0.75 4.32 4.80 2qq3K1 LYS 73 HB2 0.02 -0.03 -0.00 -0.04 1.87 1.82 2qq3K1 LYS 73 HB3 0.02 -0.00 0.15 -0.04 1.79 1.92 2qq3K1 LYS 73 HG2 0.02 -0.08 -0.20 -0.04 1.46 1.15 2qq3K1 LYS 73 HG3 0.02 -0.02 -0.03 -0.04 1.46 1.39 2qq3K1 LYS 73 HD2 0.02 -0.01 0.02 -0.04 1.69 1.67 2qq3K1 LYS 73 HD3 0.02 0.12 -0.05 -0.04 1.68 1.72 2qq3K1 LYS 73 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2qq3K1 LYS 73 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2qq3K1 ASP 74 H 0.03 0.47 -0.25 -0.55 8.40 8.10 2qq3K1 ASP 74 HA 0.03 0.01 0.47 -0.75 4.63 4.39 2qq3K1 ASP 74 HB2 0.03 0.14 0.10 -0.04 2.71 2.95 2qq3K1 ASP 74 HB3 0.04 -0.07 0.10 -0.04 2.70 2.72 2qq3K1 ASP 75 H 0.04 0.06 0.24 -0.55 8.40 8.19 2qq3K1 ASP 75 HA 0.03 0.31 0.79 -0.75 4.63 5.00 2qq3K1 ASP 75 HB2 0.03 0.03 0.16 -0.04 2.71 2.89 2qq3K1 ASP 75 HB3 0.03 0.18 -0.02 -0.04 2.70 2.84 2qq3K1 PRO 76 HA 0.02 0.08 0.42 -0.51 4.44 4.44 2qq3K1 PRO 76 HB2 -0.00 0.01 0.09 -0.04 2.28 2.34 2qq3K1 PRO 76 HB3 -0.01 0.07 0.09 -0.04 2.02 2.14 2qq3K1 PRO 76 HG2 0.01 0.09 0.10 -0.04 2.03 2.19 2qq3K1 PRO 76 HG3 0.01 0.09 0.09 -0.04 2.03 2.17 2qq3K1 PRO 76 HD2 0.02 0.09 0.22 -0.04 3.68 3.97 2qq3K1 PRO 76 HD3 0.02 0.23 0.24 -0.04 3.65 4.10 2qq3K1 ILE 77 H 0.03 0.15 -0.13 -0.55 8.25 7.76 2qq3K1 ILE 77 HA -0.03 0.11 0.40 -0.75 4.18 3.90 2qq3K1 ILE 77 HB 0.10 -0.03 0.08 -0.04 1.89 2.00 2qq3K1 ILE 77 HG12 0.04 -0.04 0.08 -0.04 1.49 1.52 2qq3K1 ILE 77 HG13 0.07 0.07 0.03 -0.04 1.21 1.34 2qq3K1 ILE 77 HG23 0.26 0.02 -0.07 -0.04 0.93 1.10 2qq3K1 ILE 77 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.83 2qq3K1 ARG 78 H 0.09 0.09 -0.12 -0.55 8.46 7.97 2qq3K1 ARG 78 HA 0.19 0.09 0.39 -0.75 4.34 4.26 2qq3K1 ARG 78 HB2 0.08 0.02 0.15 -0.04 1.90 2.10 2qq3K1 ARG 78 HB3 0.06 -0.03 0.18 -0.04 1.80 1.97 2qq3K1 ARG 78 HG2 0.08 -0.02 -0.10 -0.04 1.67 1.58 2qq3K1 ARG 78 HG3 0.07 0.03 0.05 -0.04 1.67 1.78 2qq3K1 ARG 78 HD2 0.04 0.04 0.02 -0.04 3.22 3.27 2qq3K1 ARG 78 HD3 0.04 -0.03 0.00 -0.04 3.22 3.19 2qq3K1 LEU 79 H 0.05 0.43 -0.16 -0.55 8.37 8.15 2qq3K1 LEU 79 HA 0.04 -0.03 0.44 -0.75 4.35 4.04 2qq3K1 LEU 79 HB2 0.03 0.15 0.12 -0.04 1.64 1.90 2qq3K1 LEU 79 HB3 0.05 -0.06 0.02 -0.04 1.64 1.61 2qq3K1 LEU 79 HG 0.04 0.04 0.04 -0.04 1.64 1.71 2qq3K1 LEU 79 HD13 0.06 0.00 -0.11 -0.04 0.93 0.85 2qq3K1 LEU 79 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 2qq3K1 GLU 80 H -0.01 0.55 -0.08 -0.55 8.60 8.51 2qq3K1 GLU 80 HA -0.06 -0.00 0.47 -0.75 4.29 3.94 2qq3K1 GLU 80 HB2 -0.14 -0.02 0.11 -0.04 2.09 2.01 2qq3K1 GLU 80 HB3 -0.26 0.08 0.21 -0.04 1.99 1.98 2qq3K1 GLU 80 HG2 -0.43 -0.03 -0.02 -0.04 2.34 1.82 2qq3K1 GLU 80 HG3 -0.63 0.04 -0.28 -0.04 2.34 1.44 2qq3K1 TRP 81 H 0.09 0.45 -0.05 -0.55 7.97 7.92 2qq3K1 TRP 81 HA 0.01 0.07 0.47 -0.75 4.62 4.42 2qq3K1 TRP 81 HB2 0.01 0.06 0.14 -0.04 3.23 3.39 2qq3K1 TRP 81 HB3 0.01 -0.02 0.00 -0.04 3.23 3.18 2qq3K1 TRP 81 HD1 0.01 -0.01 -0.06 -0.04 7.22 7.12 2qq3K1 TRP 81 HE1 0.01 -0.04 -0.01 -0.04 10.20 10.11 2qq3K1 TRP 81 HE3 0.01 0.04 0.05 -0.04 7.59 7.65 2qq3K1 TRP 81 HZ2 0.01 -0.02 -0.01 -0.04 7.44 7.38 2qq3K1 TRP 81 HZ3 0.01 0.01 -0.00 -0.04 7.13 7.10 2qq3K1 TRP 81 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.14 2qq3K1 LEU 82 H 0.17 0.47 -0.11 -0.55 8.37 8.35 2qq3K1 LEU 82 HA 0.10 0.03 0.40 -0.75 4.35 4.12 2qq3K1 LEU 82 HB2 0.07 0.28 0.19 -0.04 1.64 2.14 2qq3K1 LEU 82 HB3 0.01 -0.16 0.08 -0.04 1.64 1.53 2qq3K1 LEU 82 HG 0.04 0.01 0.02 -0.04 1.64 1.67 2qq3K1 LEU 82 HD13 -0.02 -0.05 -0.01 -0.04 0.93 0.81 2qq3K1 LEU 82 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 2qq3K1 ASN 83 H 0.04 0.58 -0.10 -0.55 8.53 8.50 2qq3K1 ASN 83 HA 0.05 -0.01 0.33 -0.75 4.76 4.38 2qq3K1 ASN 83 HB2 0.07 0.20 -0.18 -0.04 2.88 2.93 2qq3K1 ASN 83 HB3 0.07 0.16 0.06 -0.04 2.79 3.04 2qq3K1 ASN 83 HD21 0.06 -0.03 0.03 -0.04 7.03 7.05 2qq3K1 ASN 83 HD22 0.07 0.08 0.02 -0.04 7.74 7.86 2qq3K1 GLN 84 H -0.12 0.14 -0.09 -0.55 8.47 7.84 2qq3K1 GLN 84 HA -0.04 0.18 0.32 -0.75 4.36 4.06 2qq3K1 GLN 84 HB2 -0.15 -0.03 0.06 -0.04 2.15 1.99 2qq3K1 GLN 84 HB3 -0.17 0.04 0.06 -0.04 2.02 1.91 2qq3K1 GLN 84 HG2 -0.95 -0.03 0.04 -0.04 2.40 1.42 2qq3K1 GLN 84 HG3 -1.29 -0.00 -0.26 -0.04 2.39 0.79 2qq3K1 GLN 84 HE21 -0.08 -0.00 -0.04 -0.04 6.97 6.80 2qq3K1 GLN 84 HE22 -0.29 -0.03 -0.09 -0.04 7.69 7.24 2qq3K1 PHE 85 H -0.14 0.15 -0.26 -0.55 8.34 7.54 2qq3K1 PHE 85 HA 0.41 0.04 0.51 -0.75 4.62 4.83 2qq3K1 PHE 85 HB2 0.04 0.07 0.02 -0.04 3.15 3.24 2qq3K1 PHE 85 HB3 0.03 0.03 0.13 -0.04 3.06 3.21 2qq3K1 PHE 85 HD2 -0.22 0.01 -0.02 -0.04 7.28 7.01 2qq3K1 PHE 85 HE2 -0.16 -0.04 -0.10 -0.04 7.38 7.05 2qq3K1 PHE 85 HZ -0.06 -0.02 -0.06 -0.04 7.32 7.13 2qq3K1 ALA 86 H 0.13 0.51 -0.48 -0.55 8.40 8.02 2qq3K1 ALA 86 HA 0.13 0.06 0.40 -0.75 4.34 4.18 2qq3K1 ALA 86 HB3 0.08 0.04 0.10 -0.04 1.41 1.58 2qq3K1 ASP 87 H 0.12 0.34 -0.21 -0.55 8.40 8.11 2qq3K1 ASP 87 HA 0.02 0.11 0.40 -0.75 4.63 4.40 2qq3K1 ASP 87 HB2 0.00 0.12 0.11 -0.04 2.71 2.90 2qq3K1 ASP 87 HB3 -0.15 -0.01 -0.10 -0.04 2.70 2.39 2qq3K1 TRP 88 H 0.46 0.12 -0.30 -0.55 7.97 7.70 2qq3K1 TRP 88 HA 0.07 0.07 0.47 -0.75 4.62 4.47 2qq3K1 TRP 88 HB2 0.18 0.12 0.14 -0.04 3.23 3.63 2qq3K1 TRP 88 HB3 0.10 0.07 0.00 -0.04 3.23 3.36 2qq3K1 TRP 88 HD1 0.15 0.05 0.02 -0.04 7.22 7.41 2qq3K1 TRP 88 HE1 0.10 -0.05 -0.08 -0.04 10.20 10.12 2qq3K1 TRP 88 HE3 0.08 0.12 -0.03 -0.04 7.59 7.72 2qq3K1 TRP 88 HZ2 0.11 -0.08 -0.05 -0.04 7.44 7.38 2qq3K1 TRP 88 HZ3 0.11 0.09 -0.41 -0.04 7.13 6.88 2qq3K1 TRP 88 HH2 0.12 0.15 -0.00 -0.04 7.19 7.42 2qq3K1 ASP 89 H 0.25 0.39 -0.22 -0.55 8.40 8.27 2qq3K1 ASP 89 HA 0.13 0.04 0.36 -0.75 4.63 4.42 2qq3K1 ASP 89 HB2 0.11 0.15 0.11 -0.04 2.71 3.04 2qq3K1 ASP 89 HB3 0.08 0.00 0.01 -0.04 2.70 2.75 2qq3K1 ARG 90 H 0.08 0.27 -0.43 -0.55 8.46 7.82 2qq3K1 ARG 90 HA 0.04 0.05 0.38 -0.75 4.34 4.05 2qq3K1 ARG 90 HB2 -0.00 0.19 0.14 -0.04 1.90 2.19 2qq3K1 ARG 90 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.73 2qq3K1 ARG 90 HG2 0.03 -0.02 -0.00 -0.04 1.67 1.63 2qq3K1 ARG 90 HG3 0.05 0.20 0.07 -0.04 1.67 1.95 2qq3K1 ARG 90 HD2 0.02 -0.04 -0.07 -0.04 3.22 3.10 2qq3K1 ARG 90 HD3 0.01 -0.07 -0.01 -0.04 3.22 3.11 2qq3K1 LEU 91 H 0.02 0.26 -0.20 -0.55 8.37 7.91 2qq3K1 LEU 91 HA -0.00 0.01 0.39 -0.75 4.35 3.99 2qq3K1 LEU 91 HB2 0.04 0.13 0.17 -0.04 1.64 1.94 2qq3K1 LEU 91 HB3 0.02 0.06 -0.05 -0.04 1.64 1.63 2qq3K1 LEU 91 HG -0.20 0.02 0.03 -0.04 1.64 1.45 2qq3K1 LEU 91 HD13 -0.30 -0.02 -0.04 -0.04 0.93 0.52 2qq3K1 LEU 91 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 2qq3K1 SER 92 H 0.10 0.35 -0.23 -0.55 8.46 8.13 2qq3K1 SER 92 HA 0.07 0.10 0.34 -0.75 4.49 4.24 2qq3K1 SER 92 HB2 0.07 0.15 0.12 -0.04 3.95 4.25 2qq3K1 SER 92 HB3 0.05 -0.04 0.03 -0.04 3.93 3.93 2qq3K1 ILE 93 H 0.04 0.26 -0.47 -0.55 8.25 7.53 2qq3K1 ILE 93 HA 0.03 0.22 0.79 -0.75 4.18 4.46 2qq3K1 ILE 93 HB 0.03 -0.08 0.12 -0.04 1.89 1.92 2qq3K1 ILE 93 HG12 0.03 0.12 0.10 -0.04 1.49 1.70 2qq3K1 ILE 93 HG13 0.03 0.03 -0.20 -0.04 1.21 1.02 2qq3K1 ILE 93 HG23 0.03 0.02 -0.07 -0.04 0.93 0.87 2qq3K1 ILE 93 HD13 0.03 -0.05 -0.03 -0.04 0.88 0.78 2qq3K1 VAL 94 H 0.03 0.49 -0.29 -0.55 8.24 7.93 2qq3K1 VAL 94 HA 0.03 -0.08 0.49 -0.75 4.13 3.81 2qq3K1 VAL 94 HB 0.03 0.18 0.12 -0.04 2.12 2.41 2qq3K1 VAL 94 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 2qq3K1 VAL 94 HG23 0.02 -0.01 0.00 -0.04 0.95 0.93 2qq3K1 LYS 95 H 0.02 0.04 0.18 -0.55 8.42 8.12 2qq3K1 LYS 95 HA 0.02 0.21 0.64 -0.75 4.32 4.43 2qq3K1 LYS 95 HB2 0.02 -0.03 0.08 -0.04 1.87 1.90 2qq3K1 LYS 95 HB3 0.02 -0.04 0.08 -0.04 1.79 1.81 2qq3K1 LYS 95 HG2 0.03 0.03 -0.05 -0.04 1.46 1.43 2qq3K1 LYS 95 HG3 0.02 0.13 0.03 -0.04 1.46 1.60 2qq3K1 LYS 95 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 2qq3K1 LYS 95 HD3 0.03 -0.04 0.00 -0.04 1.68 1.63 2qq3K1 LYS 95 HE2 0.03 0.04 0.01 -0.04 2.99 3.03 2qq3K1 LYS 95 HE3 0.04 -0.07 -0.00 -0.04 2.99 2.91 2qq3K1 THR 96 H 0.02 -0.05 -0.11 -0.55 8.28 7.59 2qq3K1 THR 96 HA 0.01 0.12 0.49 -0.75 4.39 4.26 2qq3K1 THR 96 HB 0.03 -0.11 -0.06 -0.04 4.32 4.14 2qq3K1 THR 96 HG23 0.00 0.07 -0.26 -0.04 1.22 0.99 2qq3K1 PRO 97 HA 0.00 0.03 0.45 -0.51 4.44 4.41 2qq3K1 PRO 97 HB2 -0.01 -0.03 0.15 -0.04 2.28 2.34 2qq3K1 PRO 97 HB3 -0.01 -0.04 0.07 -0.04 2.02 2.00 2qq3K1 PRO 97 HG2 -0.02 0.05 0.10 -0.04 2.03 2.11 2qq3K1 PRO 97 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 2qq3K1 PRO 97 HD2 -0.01 0.37 0.28 -0.04 3.68 4.28 2qq3K1 PRO 97 HD3 -0.01 0.15 0.26 -0.04 3.65 4.02 2qq3K1 MET 98 H 0.01 0.16 0.27 -0.55 8.47 8.36 2qq3K1 MET 98 HA 0.01 0.29 1.07 -0.75 4.52 5.14 2qq3K1 MET 98 HB2 0.03 -0.02 0.17 -0.04 2.15 2.29 2qq3K1 MET 98 HB3 0.04 -0.05 -0.02 -0.04 2.03 1.96 2qq3K1 MET 98 HG2 0.03 -0.04 -0.09 -0.04 2.63 2.49 2qq3K1 MET 98 HG3 0.03 0.32 -0.29 -0.04 2.56 2.57 2qq3K1 MET 98 HE3 0.03 0.11 -0.02 -0.04 2.10 2.18 2qq3K1 ILE 99 H 0.02 0.78 0.43 -0.55 8.25 8.92 2qq3K1 ILE 99 HA 0.01 0.25 1.11 -0.75 4.18 4.79 2qq3K1 ILE 99 HB 0.01 -0.04 0.03 -0.04 1.89 1.84 2qq3K1 ILE 99 HG12 -0.00 0.03 -0.18 -0.04 1.49 1.30 2qq3K1 ILE 99 HG13 -0.00 -0.02 -0.40 -0.04 1.21 0.74 2qq3K1 ILE 99 HG23 0.00 -0.02 -0.25 -0.04 0.93 0.61 2qq3K1 ILE 99 HD13 -0.01 -0.00 -0.18 -0.04 0.88 0.64 2qq3K1 ALA 100 H 0.01 0.67 0.40 -0.55 8.40 8.93 2qq3K1 ALA 100 HA 0.10 0.18 1.03 -0.75 4.34 4.89 2qq3K1 ALA 100 HB3 -0.05 0.01 0.11 -0.04 1.41 1.44 2qq3K1 ALA 101 H 0.10 0.84 0.31 -0.55 8.40 9.10 2qq3K1 ALA 101 HA -0.01 0.26 0.86 -0.75 4.34 4.70 2qq3K1 ALA 101 HB3 0.05 -0.03 0.03 -0.04 1.41 1.42 2qq3K1 VAL 102 H -0.10 0.57 0.11 -0.55 8.24 8.27 2qq3K1 VAL 102 HA -0.32 0.02 0.65 -0.75 4.13 3.73 2qq3K1 VAL 102 HB -0.09 -0.04 0.16 -0.04 2.12 2.11 2qq3K1 VAL 102 HG13 -0.49 -0.03 -0.14 -0.04 0.97 0.26 2qq3K1 VAL 102 HG23 -0.43 0.05 -0.13 -0.04 0.95 0.40 2qq3K1 ASN 103 H 0.11 0.18 0.16 -0.55 8.53 8.44 2qq3K1 ASN 103 HA -0.02 0.09 0.67 -0.75 4.76 4.75 2qq3K1 ASN 103 HB2 0.02 0.04 0.08 -0.04 2.88 2.98 2qq3K1 ASN 103 HB3 0.04 0.00 0.01 -0.04 2.79 2.80 2qq3K1 ASN 103 HD21 0.04 0.14 -0.72 -0.04 7.03 6.45 2qq3K1 ASN 103 HD22 0.02 0.05 -0.36 -0.04 7.74 7.42 2qq3K1 GLY 104 H -0.08 0.04 -0.29 -0.55 8.43 7.56 2qq3K1 GLY 104 HA2 -0.10 0.12 0.24 -0.51 4.01 3.76 2qq3K1 GLY 104 HA3 -0.05 0.36 0.54 -0.51 4.01 4.36 2qq3K1 LEU 105 H -0.05 0.23 0.23 -0.55 8.37 8.23 2qq3K1 LEU 105 HA -0.20 0.20 0.72 -0.75 4.35 4.31 2qq3K1 LEU 105 HB2 -0.03 -0.05 0.13 -0.04 1.64 1.65 2qq3K1 LEU 105 HB3 -0.06 -0.02 -0.06 -0.04 1.64 1.47 2qq3K1 LEU 105 HG -0.06 0.04 0.03 -0.04 1.64 1.61 2qq3K1 LEU 105 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.85 2qq3K1 LEU 105 HD23 -0.09 0.02 -0.05 -0.04 0.89 0.72 2qq3K1 ALA 106 H -0.34 0.83 0.27 -0.55 8.40 8.61 2qq3K1 ALA 106 HA 0.13 0.11 0.77 -0.75 4.34 4.60 2qq3K1 ALA 106 HB3 -0.25 0.02 -0.01 -0.04 1.41 1.13 2qq3K1 LEU 107 H 0.04 0.45 0.27 -0.55 8.37 8.59 2qq3K1 LEU 107 HA -0.07 0.39 1.17 -0.75 4.35 5.08 2qq3K1 LEU 107 HB2 0.03 -0.12 0.04 -0.04 1.64 1.56 2qq3K1 LEU 107 HB3 0.03 0.04 0.01 -0.04 1.64 1.68 2qq3K1 LEU 107 HG -0.06 -0.11 -0.24 -0.04 1.64 1.18 2qq3K1 LEU 107 HD13 0.00 0.02 -0.11 -0.04 0.93 0.81 2qq3K1 LEU 107 HD23 -0.09 0.05 -0.30 -0.04 0.89 0.50 2qq3K1 GLY 108 H 0.06 0.67 0.46 -0.55 8.43 9.07 2qq3K1 GLY 108 HA2 0.41 0.05 0.46 -0.51 4.01 4.42 2qq3K1 GLY 108 HA3 0.19 -0.02 0.50 -0.51 4.01 4.17 2qq3K1 GLY 109 H 0.17 0.11 0.18 -0.55 8.43 8.34 2qq3K1 GLY 109 HA2 0.09 0.00 0.35 -0.51 4.01 3.95 2qq3K1 GLY 109 HA3 0.26 0.10 0.27 -0.51 4.01 4.12 2qq3K1 GLY 110 H 0.21 0.43 -0.30 -0.55 8.43 8.23 2qq3K1 GLY 110 HA2 0.30 0.07 0.40 -0.51 4.01 4.28 2qq3K1 GLY 110 HA3 0.24 0.29 0.38 -0.51 4.01 4.41 2qq3K1 PHE 111 H 0.27 0.17 -0.63 -0.55 8.34 7.61 2qq3K1 PHE 111 HA 0.13 0.07 0.35 -0.75 4.62 4.42 2qq3K1 PHE 111 HB2 -0.27 0.04 0.07 -0.04 3.15 2.95 2qq3K1 PHE 111 HB3 -0.39 -0.01 0.01 -0.04 3.06 2.62 2qq3K1 PHE 111 HD2 -0.72 -0.05 -0.02 -0.04 7.28 6.45 2qq3K1 PHE 111 HE2 -0.37 0.05 -0.12 -0.04 7.38 6.90 2qq3K1 PHE 111 HZ -0.36 0.07 -0.10 -0.04 7.32 6.88 2qq3K1 GLU 112 H 0.31 0.36 -0.29 -0.55 8.60 8.44 2qq3K1 GLU 112 HA 0.10 0.06 0.26 -0.75 4.29 3.96 2qq3K1 GLU 112 HB2 -0.05 0.05 0.06 -0.04 2.09 2.11 2qq3K1 GLU 112 HB3 -0.19 0.23 -0.02 -0.04 1.99 1.96 2qq3K1 GLU 112 HG2 -0.05 -0.01 -0.15 -0.04 2.34 2.09 2qq3K1 GLU 112 HG3 0.44 0.07 -0.10 -0.04 2.34 2.70 2qq3K1 LEU 113 H 0.48 0.38 -0.35 -0.55 8.37 8.33 2qq3K1 LEU 113 HA 0.53 0.07 0.40 -0.75 4.35 4.59 2qq3K1 LEU 113 HB2 0.42 -0.04 0.07 -0.04 1.64 2.05 2qq3K1 LEU 113 HB3 0.47 0.10 0.10 -0.04 1.64 2.27 2qq3K1 LEU 113 HG 0.29 0.03 -0.24 -0.04 1.64 1.68 2qq3K1 LEU 113 HD13 -0.06 -0.00 -0.03 -0.04 0.93 0.80 2qq3K1 LEU 113 HD23 -0.07 -0.02 -0.09 -0.04 0.89 0.67 2qq3K1 ALA 114 H 0.39 0.37 -0.20 -0.55 8.40 8.41 2qq3K1 ALA 114 HA 0.14 0.01 0.37 -0.75 4.34 4.11 2qq3K1 ALA 114 HB3 0.10 -0.00 0.04 -0.04 1.41 1.51 2qq3K1 LEU 115 H 0.18 0.47 -0.17 -0.55 8.37 8.30 2qq3K1 LEU 115 HA 0.02 0.11 0.34 -0.75 4.35 4.06 2qq3K1 LEU 115 HB2 0.01 -0.03 0.01 -0.04 1.64 1.59 2qq3K1 LEU 115 HB3 -0.05 -0.00 -0.06 -0.04 1.64 1.49 2qq3K1 LEU 115 HG -0.19 0.04 -0.07 -0.04 1.64 1.38 2qq3K1 LEU 115 HD13 -0.50 -0.08 -0.19 -0.04 0.93 0.11 2qq3K1 LEU 115 HD23 -0.16 0.02 -0.11 -0.04 0.89 0.60 2qq3K1 SER 116 H 0.18 0.18 -0.64 -0.55 8.46 7.63 2qq3K1 SER 116 HA 0.10 0.01 0.38 -0.75 4.49 4.23 2qq3K1 SER 116 HB2 0.21 0.17 0.07 -0.04 3.95 4.35 2qq3K1 SER 116 HB3 0.15 -0.05 -0.03 -0.04 3.93 3.96 2qq3K1 CYS 117 H 0.09 0.28 -0.53 -0.55 8.50 7.79 2qq3K1 CYS 117 HA 0.05 0.06 0.54 -0.75 4.58 4.49 2qq3K1 CYS 117 HB2 0.05 0.18 0.04 -0.04 2.97 3.19 2qq3K1 CYS 117 HB3 0.04 -0.03 -0.12 -0.04 2.97 2.82 2qq3K1 ASP 118 H 0.02 0.32 0.32 -0.55 8.40 8.51 2qq3K1 ASP 118 HA 0.00 0.15 0.55 -0.75 4.63 4.58 2qq3K1 ASP 118 HB2 0.00 0.00 0.22 -0.04 2.71 2.89 2qq3K1 ASP 118 HB3 -0.00 -0.04 0.09 -0.04 2.70 2.70 2qq3K1 LEU 119 H 0.00 0.32 0.26 -0.55 8.37 8.41 2qq3K1 LEU 119 HA -0.02 0.23 0.79 -0.75 4.35 4.60 2qq3K1 LEU 119 HB2 -0.01 -0.09 -0.01 -0.04 1.64 1.49 2qq3K1 LEU 119 HB3 -0.01 -0.07 0.02 -0.04 1.64 1.54 2qq3K1 LEU 119 HG -0.01 -0.03 -0.36 -0.04 1.64 1.20 2qq3K1 LEU 119 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 2qq3K1 LEU 119 HD23 -0.01 0.09 -0.01 -0.04 0.89 0.92 2qq3K1 ILE 120 H -0.03 0.17 0.18 -0.55 8.25 8.02 2qq3K1 ILE 120 HA -0.02 0.20 1.12 -0.75 4.18 4.72 2qq3K1 ILE 120 HB -0.07 -0.04 0.19 -0.04 1.89 1.92 2qq3K1 ILE 120 HG12 -0.01 0.02 -0.10 -0.04 1.49 1.35 2qq3K1 ILE 120 HG13 -0.02 0.05 -0.48 -0.04 1.21 0.71 2qq3K1 ILE 120 HG23 -0.03 -0.04 -0.22 -0.04 0.93 0.60 2qq3K1 ILE 120 HD13 -0.05 0.06 -0.25 -0.04 0.88 0.59 2qq3K1 VAL 121 H -0.02 0.74 0.32 -0.55 8.24 8.73 2qq3K1 VAL 121 HA -0.01 0.16 0.92 -0.75 4.13 4.45 2qq3K1 VAL 121 HB -0.01 -0.04 0.13 -0.04 2.12 2.16 2qq3K1 VAL 121 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.71 2qq3K1 VAL 121 HG23 -0.01 0.00 -0.15 -0.04 0.95 0.75 2qq3K1 ALA 122 H 0.01 0.66 0.28 -0.55 8.40 8.80 2qq3K1 ALA 122 HA -0.00 0.19 1.14 -0.75 4.34 4.90 2qq3K1 ALA 122 HB3 0.12 0.01 -0.04 -0.04 1.41 1.46 2qq3K1 SER 123 H -0.04 0.59 0.33 -0.55 8.46 8.79 2qq3K1 SER 123 HA -0.01 0.22 0.59 -0.75 4.49 4.53 2qq3K1 SER 123 HB2 -0.02 0.06 0.12 -0.04 3.95 4.07 2qq3K1 SER 123 HB3 -0.05 0.08 0.21 -0.04 3.93 4.13 2qq3K1 SER 124 H -0.01 0.69 0.28 -0.55 8.46 8.86 2qq3K1 SER 124 HA -0.01 0.01 0.33 -0.75 4.49 4.07 2qq3K1 SER 124 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 2qq3K1 SER 124 HB3 -0.01 0.03 -0.04 -0.04 3.93 3.87 2qq3K1 ALA 125 H -0.04 -0.05 -0.73 -0.55 8.40 7.03 2qq3K1 ALA 125 HA -0.04 0.17 0.74 -0.75 4.34 4.46 2qq3K1 ALA 125 HB3 -0.03 0.00 0.04 -0.04 1.41 1.38 2qq3K1 ALA 126 H -0.09 0.59 -0.09 -0.55 8.40 8.26 2qq3K1 ALA 126 HA -0.22 0.01 0.44 -0.75 4.34 3.82 2qq3K1 ALA 126 HB3 -0.33 -0.01 0.06 -0.04 1.41 1.09 2qq3K1 GLU 127 H -0.44 0.50 0.25 -0.55 8.60 8.36 2qq3K1 GLU 127 HA -0.27 0.26 0.88 -0.75 4.29 4.41 2qq3K1 GLU 127 HB2 -0.19 -0.13 0.01 -0.04 2.09 1.74 2qq3K1 GLU 127 HB3 -0.15 0.01 -0.05 -0.04 1.99 1.76 2qq3K1 GLU 127 HG2 -0.09 0.05 -0.13 -0.04 2.34 2.13 2qq3K1 GLU 127 HG3 -0.11 0.11 -0.30 -0.04 2.34 1.99 2qq3K1 PHE 128 H -0.20 0.72 0.32 -0.55 8.34 8.62 2qq3K1 PHE 128 HA -0.64 0.39 1.06 -0.75 4.62 4.68 2qq3K1 PHE 128 HB2 -0.80 -0.02 0.02 -0.04 3.15 2.30 2qq3K1 PHE 128 HB3 -2.36 -0.01 0.08 -0.04 3.06 0.73 2qq3K1 PHE 128 HD2 -0.65 0.05 -0.16 -0.04 7.28 6.48 2qq3K1 PHE 128 HE2 -0.23 -0.02 -0.15 -0.04 7.38 6.94 2qq3K1 PHE 128 HZ -0.20 -0.02 -0.14 -0.04 7.32 6.92 2qq3K1 GLY 129 H -0.54 0.33 0.37 -0.55 8.43 8.04 2qq3K1 GLY 129 HA2 -0.04 0.13 0.38 -0.51 4.01 3.96 2qq3K1 GLY 129 HA3 -0.03 0.17 0.41 -0.51 4.01 4.06 2qq3K1 PHE 130 H 0.27 0.40 0.00 -0.55 8.34 8.46 2qq3K1 PHE 130 HA 0.16 -0.07 1.00 -0.75 4.62 4.95 2qq3K1 PHE 130 HB2 0.17 0.16 0.16 -0.04 3.15 3.60 2qq3K1 PHE 130 HB3 0.10 -0.07 0.15 -0.04 3.06 3.20 2qq3K1 PHE 130 HD2 0.11 -0.04 -0.01 -0.04 7.28 7.31 2qq3K1 PHE 130 HE2 -0.20 0.05 -0.09 -0.04 7.38 7.09 2qq3K1 PHE 130 HZ -0.59 0.10 -0.14 -0.04 7.32 6.66 2qq3K1 PRO 131 HA 0.15 0.25 0.57 -0.51 4.44 4.90 2qq3K1 PRO 131 HB2 0.09 0.06 0.02 -0.04 2.28 2.41 2qq3K1 PRO 131 HB3 0.09 0.16 0.05 -0.04 2.02 2.28 2qq3K1 PRO 131 HG2 0.12 -0.02 -0.07 -0.04 2.03 2.02 2qq3K1 PRO 131 HG3 0.08 0.06 -0.06 -0.04 2.03 2.07 2qq3K1 PRO 131 HD2 0.17 -0.11 0.21 -0.04 3.68 3.91 2qq3K1 PRO 131 HD3 0.10 0.19 -0.23 -0.04 3.65 3.66 2qq3K1 GLU 132 H 0.20 -0.02 -0.46 -0.55 8.60 7.77 2qq3K1 GLU 132 HA 0.09 0.04 0.19 -0.75 4.29 3.87 2qq3K1 GLU 132 HB2 0.10 0.04 -0.15 -0.04 2.09 2.04 2qq3K1 GLU 132 HB3 0.06 0.05 -0.48 -0.04 1.99 1.58 2qq3K1 GLU 132 HG2 0.06 0.15 -0.35 -0.04 2.34 2.16 2qq3K1 GLU 132 HG3 0.10 0.02 -0.08 -0.04 2.34 2.34 2qq3K1 VAL 133 H 0.13 0.21 -0.26 -0.55 8.24 7.77 2qq3K1 VAL 133 HA 0.07 0.35 0.38 -0.75 4.13 4.18 2qq3K1 VAL 133 HB 0.15 0.09 0.16 -0.04 2.12 2.48 2qq3K1 VAL 133 HG13 0.14 -0.00 -0.28 -0.04 0.97 0.78 2qq3K1 VAL 133 HG23 0.06 0.03 -0.02 -0.04 0.95 0.98 2qq3K1 ASN 134 H 0.09 0.30 -0.33 -0.55 8.53 8.04 2qq3K1 ASN 134 HA 0.04 0.11 0.47 -0.75 4.76 4.63 2qq3K1 ASN 134 HB2 0.06 0.08 0.09 -0.04 2.88 3.07 2qq3K1 ASN 134 HB3 0.04 -0.04 0.13 -0.04 2.79 2.87 2qq3K1 ASN 134 HD21 0.09 0.31 0.07 -0.04 7.03 7.45 2qq3K1 ASN 134 HD22 0.08 -0.09 0.08 -0.04 7.74 7.77 2qq3K1 LEU 135 H 0.06 0.49 -0.50 -0.55 8.37 7.88 2qq3K1 LEU 135 HA 0.04 0.15 0.76 -0.75 4.35 4.54 2qq3K1 LEU 135 HB2 0.06 0.06 0.07 -0.04 1.64 1.78 2qq3K1 LEU 135 HB3 0.04 -0.04 0.11 -0.04 1.64 1.72 2qq3K1 LEU 135 HG 0.06 0.04 -0.19 -0.04 1.64 1.50 2qq3K1 LEU 135 HD13 0.06 -0.05 -0.08 -0.04 0.93 0.82 2qq3K1 LEU 135 HD23 0.04 0.02 0.00 -0.04 0.89 0.91 2qq3K1 GLY 136 H 0.03 0.46 -0.25 -0.55 8.43 8.12 2qq3K1 GLY 136 HA2 0.02 0.05 0.34 -0.51 4.01 3.91 2qq3K1 GLY 136 HA3 0.02 0.08 0.61 -0.51 4.01 4.21 2qq3K1 VAL 137 H 0.04 0.24 -0.26 -0.55 8.24 7.70 2qq3K1 VAL 137 HA 0.02 0.26 0.90 -0.75 4.13 4.55 2qq3K1 VAL 137 HB 0.03 -0.15 0.14 -0.04 2.12 2.10 2qq3K1 VAL 137 HG13 0.03 0.04 -0.21 -0.04 0.97 0.79 2qq3K1 VAL 137 HG23 0.05 -0.03 -0.12 -0.04 0.95 0.81 2qq3K1 MET 138 H 0.01 0.28 0.10 -0.55 8.47 8.31 2qq3K1 MET 138 HA 0.02 0.08 0.46 -0.75 4.52 4.32 2qq3K1 MET 138 HB2 -0.05 0.01 0.08 -0.04 2.15 2.15 2qq3K1 MET 138 HB3 0.01 0.15 -0.28 -0.04 2.03 1.87 2qq3K1 MET 138 HG2 -0.03 -0.10 -0.14 -0.04 2.63 2.32 2qq3K1 MET 138 HG3 -0.09 0.15 -0.35 -0.04 2.56 2.23 2qq3K1 MET 138 HE3 -0.10 0.02 -0.03 -0.04 2.10 1.95 2qq3K1 PRO 139 HA -0.11 -0.03 0.50 -0.51 4.44 4.29 2qq3K1 PRO 139 HB2 -0.46 -0.10 0.04 -0.04 2.28 1.71 2qq3K1 PRO 139 HB3 -0.50 -0.03 0.07 -0.04 2.02 1.52 2qq3K1 PRO 139 HG2 -0.82 0.13 0.01 -0.04 2.03 1.32 2qq3K1 PRO 139 HG3 -0.23 -0.04 0.06 -0.04 2.03 1.78 2qq3K1 PRO 139 HD2 -0.19 0.18 0.18 -0.04 3.68 3.81 2qq3K1 PRO 139 HD3 -0.05 0.19 0.17 -0.04 3.65 3.92 2qq3K1 GLY 140 H -0.26 0.03 0.19 -0.55 8.43 7.85 2qq3K1 GLY 140 HA2 -0.46 0.29 0.91 -0.51 4.01 4.25 2qq3K1 GLY 140 HA3 -0.54 0.10 0.30 -0.51 4.01 3.36 2qq3K1 ALA 141 H -0.51 -0.07 0.03 -0.55 8.40 7.31 2qq3K1 ALA 141 HA -0.75 0.33 0.92 -0.75 4.34 4.09 2qq3K1 ALA 141 HB3 -1.45 0.02 0.08 -0.04 1.41 0.03 2qq3K1 GLY 142 H -0.39 0.17 -0.37 -0.55 8.43 7.30 2qq3K1 GLY 142 HA2 -0.20 0.07 0.24 -0.51 4.01 3.61 2qq3K1 GLY 142 HA3 -0.15 0.36 0.53 -0.51 4.01 4.23 2qq3K1 GLY 143 H -0.34 -0.07 -0.41 -0.55 8.43 7.06 2qq3K1 GLY 143 HA2 -0.25 0.18 0.24 -0.51 4.01 3.67 2qq3K1 GLY 143 HA3 -0.72 -0.03 0.20 -0.51 4.01 2.94 2qq3K1 THR 144 H -0.38 0.07 -0.21 -0.55 8.28 7.22 2qq3K1 THR 144 HA -0.30 0.10 0.38 -0.75 4.39 3.81 2qq3K1 THR 144 HB -0.17 0.07 0.00 -0.04 4.32 4.18 2qq3K1 THR 144 HG23 -0.24 -0.00 0.02 -0.04 1.22 0.95 2qq3K1 GLN 145 H -0.20 0.02 -0.49 -0.55 8.47 7.25 2qq3K1 GLN 145 HA -0.11 0.13 0.53 -0.75 4.36 4.15 2qq3K1 GLN 145 HB2 -0.12 0.07 0.09 -0.04 2.15 2.15 2qq3K1 GLN 145 HB3 -0.09 0.09 -0.02 -0.04 2.02 1.97 2qq3K1 GLN 145 HG2 -0.16 -0.20 -0.08 -0.04 2.40 1.92 2qq3K1 GLN 145 HG3 -0.11 0.06 -0.04 -0.04 2.39 2.26 2qq3K1 GLN 145 HE21 -0.07 0.02 -0.06 -0.04 6.97 6.82 2qq3K1 GLN 145 HE22 -0.07 0.07 -0.04 -0.04 7.69 7.60 2qq3K1 ARG 146 H -0.14 0.65 0.08 -0.55 8.46 8.49 2qq3K1 ARG 146 HA -0.08 0.14 0.41 -0.75 4.34 4.06 2qq3K1 ARG 146 HB2 -0.12 -0.08 0.01 -0.04 1.90 1.68 2qq3K1 ARG 146 HB3 -0.09 0.10 -0.04 -0.04 1.80 1.73 2qq3K1 ARG 146 HG2 -0.05 0.05 -0.03 -0.04 1.67 1.60 2qq3K1 ARG 146 HG3 -0.07 -0.09 0.01 -0.04 1.67 1.48 2qq3K1 ARG 146 HD2 -0.01 -0.12 -0.21 -0.04 3.22 2.85 2qq3K1 ARG 146 HD3 -0.02 0.23 -0.18 -0.04 3.22 3.22 2qq3K1 LEU 147 H -0.15 0.38 -0.19 -0.55 8.37 7.87 2qq3K1 LEU 147 HA -0.10 0.12 0.38 -0.75 4.35 4.00 2qq3K1 LEU 147 HB2 -0.05 -0.02 0.05 -0.04 1.64 1.57 2qq3K1 LEU 147 HB3 -0.08 0.02 0.04 -0.04 1.64 1.58 2qq3K1 LEU 147 HG 0.03 -0.00 -0.21 -0.04 1.64 1.42 2qq3K1 LEU 147 HD13 -0.06 0.00 -0.06 -0.04 0.93 0.78 2qq3K1 LEU 147 HD23 0.27 -0.02 -0.07 -0.04 0.89 1.03 2qq3K1 THR 148 H -0.10 0.27 -0.34 -0.55 8.28 7.57 2qq3K1 THR 148 HA -0.05 0.02 0.24 -0.75 4.39 3.85 2qq3K1 THR 148 HB -0.08 0.15 0.11 -0.04 4.32 4.46 2qq3K1 THR 148 HG23 -0.06 -0.03 -0.19 -0.04 1.22 0.90 2qq3K1 LYS 149 H -0.07 0.45 -0.23 -0.55 8.42 8.02 2qq3K1 LYS 149 HA -0.04 0.00 0.41 -0.75 4.32 3.94 2qq3K1 LYS 149 HB2 -0.05 0.07 0.11 -0.04 1.87 1.96 2qq3K1 LYS 149 HB3 -0.04 0.04 0.03 -0.04 1.79 1.79 2qq3K1 LYS 149 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.38 2qq3K1 LYS 149 HG3 -0.05 0.05 0.07 -0.04 1.46 1.48 2qq3K1 LYS 149 HD2 -0.04 -0.02 -0.08 -0.04 1.69 1.50 2qq3K1 LYS 149 HD3 -0.03 0.07 -0.03 -0.04 1.68 1.65 2qq3K1 LYS 149 HE2 -0.05 -0.10 -0.05 -0.04 2.99 2.75 2qq3K1 LYS 149 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.83 2qq3K1 LEU 150 H -0.05 0.25 -0.40 -0.55 8.37 7.62 2qq3K1 LEU 150 HA -0.04 0.13 0.58 -0.75 4.35 4.28 2qq3K1 LEU 150 HB2 -0.06 -0.05 0.13 -0.04 1.64 1.62 2qq3K1 LEU 150 HB3 -0.05 0.00 -0.09 -0.04 1.64 1.46 2qq3K1 LEU 150 HG -0.06 0.09 0.04 -0.04 1.64 1.67 2qq3K1 LEU 150 HD13 -0.08 -0.04 -0.04 -0.04 0.93 0.73 2qq3K1 LEU 150 HD23 -0.04 0.04 0.00 -0.04 0.89 0.85 2qq3K1 ILE 151 H -0.02 0.42 -0.01 -0.55 8.25 8.08 2qq3K1 ILE 151 HA -0.00 0.32 1.07 -0.75 4.18 4.81 2qq3K1 ILE 151 HB 0.04 -0.12 0.15 -0.04 1.89 1.92 2qq3K1 ILE 151 HG12 0.01 0.35 -0.02 -0.04 1.49 1.79 2qq3K1 ILE 151 HG13 0.05 0.01 -0.27 -0.04 1.21 0.96 2qq3K1 ILE 151 HG23 -0.03 0.04 -0.20 -0.04 0.93 0.70 2qq3K1 ILE 151 HD13 0.12 -0.06 -0.20 -0.04 0.88 0.70 2qq3K1 GLY 152 H -0.02 0.60 0.03 -0.55 8.43 8.49 2qq3K1 GLY 152 HA2 -0.03 0.13 0.42 -0.51 4.01 4.03 2qq3K1 GLY 152 HA3 -0.01 0.06 0.61 -0.51 4.01 4.16 2qq3K1 PRO 153 HA -0.09 0.04 0.48 -0.51 4.44 4.35 2qq3K1 PRO 153 HB2 -0.10 0.03 -0.00 -0.04 2.28 2.17 2qq3K1 PRO 153 HB3 -0.08 0.07 0.11 -0.04 2.02 2.08 2qq3K1 PRO 153 HG2 -0.05 -0.06 0.14 -0.04 2.03 2.02 2qq3K1 PRO 153 HG3 -0.05 0.10 0.10 -0.04 2.03 2.14 2qq3K1 PRO 153 HD2 -0.03 0.15 0.26 -0.04 3.68 4.02 2qq3K1 PRO 153 HD3 -0.04 0.21 0.18 -0.04 3.65 3.96 2qq3K1 LYS 154 H -0.05 0.18 -0.06 -0.55 8.42 7.95 2qq3K1 LYS 154 HA -0.09 0.07 0.41 -0.75 4.32 3.95 2qq3K1 LYS 154 HB2 -0.02 0.01 0.12 -0.04 1.87 1.94 2qq3K1 LYS 154 HB3 -0.03 0.03 0.00 -0.04 1.79 1.76 2qq3K1 LYS 154 HG2 -0.04 -0.04 0.07 -0.04 1.46 1.41 2qq3K1 LYS 154 HG3 -0.02 0.05 0.04 -0.04 1.46 1.50 2qq3K1 LYS 154 HD2 -0.02 0.02 0.02 -0.04 1.69 1.66 2qq3K1 LYS 154 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.59 2qq3K1 LYS 154 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 2qq3K1 LYS 154 HE3 -0.01 0.01 0.00 -0.04 2.99 2.94 2qq3K1 ARG 155 H 0.01 0.23 -0.14 -0.55 8.46 8.00 2qq3K1 ARG 155 HA 0.03 0.03 0.46 -0.75 4.34 4.11 2qq3K1 ARG 155 HB2 0.10 0.30 0.06 -0.04 1.90 2.32 2qq3K1 ARG 155 HB3 0.26 -0.05 -0.01 -0.04 1.80 1.96 2qq3K1 ARG 155 HG2 0.08 -0.06 0.01 -0.04 1.67 1.65 2qq3K1 ARG 155 HG3 0.04 -0.07 0.04 -0.04 1.67 1.65 2qq3K1 ARG 155 HD2 0.14 -0.04 0.02 -0.04 3.22 3.29 2qq3K1 ARG 155 HD3 0.07 -0.05 0.02 -0.04 3.22 3.22 2qq3K1 ALA 156 H 0.02 0.59 -0.23 -0.55 8.40 8.24 2qq3K1 ALA 156 HA 0.17 -0.01 0.26 -0.75 4.34 4.01 2qq3K1 ALA 156 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.30 2qq3K1 LEU 157 H -0.17 0.72 -0.13 -0.55 8.37 8.24 2qq3K1 LEU 157 HA -0.46 -0.04 0.40 -0.75 4.35 3.50 2qq3K1 LEU 157 HB2 -0.43 0.21 0.16 -0.04 1.64 1.53 2qq3K1 LEU 157 HB3 -1.17 -0.04 -0.03 -0.04 1.64 0.35 2qq3K1 LEU 157 HG -0.41 0.02 0.07 -0.04 1.64 1.28 2qq3K1 LEU 157 HD13 -0.57 -0.01 -0.02 -0.04 0.93 0.29 2qq3K1 LEU 157 HD23 -1.10 -0.02 0.01 -0.04 0.89 -0.26 2qq3K1 GLU 158 H -0.12 0.40 -0.31 -0.55 8.60 8.02 2qq3K1 GLU 158 HA -0.03 0.02 0.41 -0.75 4.29 3.95 2qq3K1 GLU 158 HB2 -0.14 0.12 0.16 -0.04 2.09 2.18 2qq3K1 GLU 158 HB3 -0.37 0.09 0.11 -0.04 1.99 1.78 2qq3K1 GLU 158 HG2 -0.35 -0.06 -0.06 -0.04 2.34 1.83 2qq3K1 GLU 158 HG3 -0.13 -0.01 0.04 -0.04 2.34 2.19 2qq3K1 TRP 159 H 0.11 0.49 -0.12 -0.55 7.97 7.91 2qq3K1 TRP 159 HA 0.10 0.01 0.50 -0.75 4.62 4.48 2qq3K1 TRP 159 HB2 0.12 0.13 0.11 -0.04 3.23 3.55 2qq3K1 TRP 159 HB3 0.18 -0.09 -0.01 -0.04 3.23 3.27 2qq3K1 TRP 159 HD1 0.04 0.21 -0.10 -0.04 7.22 7.33 2qq3K1 TRP 159 HE1 0.03 0.01 -0.06 -0.04 10.20 10.14 2qq3K1 TRP 159 HE3 0.09 0.11 -0.08 -0.04 7.59 7.66 2qq3K1 TRP 159 HZ2 0.03 -0.00 -0.06 -0.04 7.44 7.37 2qq3K1 TRP 159 HZ3 0.04 0.01 -0.87 -0.04 7.13 6.26 2qq3K1 TRP 159 HH2 0.03 0.01 -0.08 -0.04 7.19 7.11 2qq3K1 LEU 160 H 0.18 0.68 0.00 -0.55 8.37 8.69 2qq3K1 LEU 160 HA 0.26 -0.03 0.53 -0.75 4.35 4.36 2qq3K1 LEU 160 HB2 -0.08 0.09 0.09 -0.04 1.64 1.70 2qq3K1 LEU 160 HB3 0.01 -0.06 0.03 -0.04 1.64 1.59 2qq3K1 LEU 160 HG 0.13 0.06 0.03 -0.04 1.64 1.82 2qq3K1 LEU 160 HD13 -0.13 -0.01 -0.13 -0.04 0.93 0.62 2qq3K1 LEU 160 HD23 -0.26 -0.04 -0.05 -0.04 0.89 0.50 2qq3K1 TRP 161 H 0.21 0.63 -0.16 -0.55 7.97 8.11 2qq3K1 TRP 161 HA 0.02 0.07 0.61 -0.75 4.62 4.57 2qq3K1 TRP 161 HB2 -0.01 0.25 0.17 -0.04 3.23 3.60 2qq3K1 TRP 161 HB3 -0.01 -0.05 -0.01 -0.04 3.23 3.12 2qq3K1 TRP 161 HD1 0.00 0.01 -0.07 -0.04 7.22 7.11 2qq3K1 TRP 161 HE1 -0.01 -0.02 -0.02 -0.04 10.20 10.11 2qq3K1 TRP 161 HE3 -0.02 0.02 -0.06 -0.04 7.59 7.48 2qq3K1 TRP 161 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.36 2qq3K1 TRP 161 HZ3 -0.02 -0.01 -0.03 -0.04 7.13 7.02 2qq3K1 TRP 161 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.10 2qq3K1 THR 162 H 0.20 0.26 -0.18 -0.55 8.28 8.01 2qq3K1 THR 162 HA 0.09 0.19 0.83 -0.75 4.39 4.75 2qq3K1 THR 162 HB 0.02 -0.06 0.06 -0.04 4.32 4.30 2qq3K1 THR 162 HG23 0.02 0.02 0.03 -0.04 1.22 1.24 2qq3K1 GLY 163 H 0.23 0.51 0.03 -0.55 8.43 8.66 2qq3K1 GLY 163 HA2 0.26 0.14 0.28 -0.51 4.01 4.17 2qq3K1 GLY 163 HA3 0.16 -0.02 0.43 -0.51 4.01 4.07 2qq3K1 ALA 164 H 0.19 0.04 -0.25 -0.55 8.40 7.84 2qq3K1 ALA 164 HA 0.16 0.08 0.38 -0.75 4.34 4.20 2qq3K1 ALA 164 HB3 0.06 0.01 0.00 -0.04 1.41 1.45 2qq3K1 ARG 165 H 0.20 0.10 0.14 -0.55 8.46 8.35 2qq3K1 ARG 165 HA 0.11 0.24 0.83 -0.75 4.34 4.77 2qq3K1 ARG 165 HB2 0.08 -0.03 0.09 -0.04 1.90 2.00 2qq3K1 ARG 165 HB3 0.00 0.02 -0.06 -0.04 1.80 1.72 2qq3K1 ARG 165 HG2 0.01 -0.01 -0.15 -0.04 1.67 1.48 2qq3K1 ARG 165 HG3 0.07 0.01 -0.03 -0.04 1.67 1.68 2qq3K1 ARG 165 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 2qq3K1 ARG 165 HD3 -0.03 -0.02 -0.10 -0.04 3.22 3.03 2qq3K1 MET 166 H -0.16 0.95 0.43 -0.55 8.47 9.14 2qq3K1 MET 166 HA -0.07 0.10 0.79 -0.75 4.52 4.59 2qq3K1 MET 166 HB2 -1.69 0.04 -0.03 -0.04 2.15 0.42 2qq3K1 MET 166 HB3 -0.51 -0.06 0.07 -0.04 2.03 1.50 2qq3K1 MET 166 HG2 -0.25 0.18 -0.18 -0.04 2.63 2.33 2qq3K1 MET 166 HG3 -0.52 -0.02 -0.04 -0.04 2.56 1.94 2qq3K1 MET 166 HE3 -1.30 0.01 -0.10 -0.04 2.10 0.66 2qq3K1 SER 167 H 0.02 0.11 0.16 -0.55 8.46 8.21 2qq3K1 SER 167 HA -0.02 0.26 0.61 -0.75 4.49 4.59 2qq3K1 SER 167 HB2 0.01 0.04 0.15 -0.04 3.95 4.11 2qq3K1 SER 167 HB3 0.03 0.11 0.12 -0.04 3.93 4.15 2qq3K1 ALA 168 H 0.01 0.41 0.16 -0.55 8.40 8.43 2qq3K1 ALA 168 HA 0.24 0.07 0.31 -0.75 4.34 4.21 2qq3K1 ALA 168 HB3 0.04 0.03 -0.02 -0.04 1.41 1.43 2qq3K1 LYS 169 H 0.01 0.14 -0.09 -0.55 8.42 7.93 2qq3K1 LYS 169 HA 0.00 0.11 0.34 -0.75 4.32 4.01 2qq3K1 LYS 169 HB2 0.01 0.04 0.08 -0.04 1.87 1.96 2qq3K1 LYS 169 HB3 0.01 -0.06 0.07 -0.04 1.79 1.77 2qq3K1 LYS 169 HG2 0.01 0.02 -0.31 -0.04 1.46 1.14 2qq3K1 LYS 169 HG3 0.01 0.03 -0.03 -0.04 1.46 1.43 2qq3K1 LYS 169 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 2qq3K1 LYS 169 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 2qq3K1 LYS 169 HE2 0.01 0.03 -0.00 -0.04 2.99 2.98 2qq3K1 LYS 169 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2qq3K1 GLU 170 H 0.01 0.04 -0.33 -0.55 8.60 7.78 2qq3K1 GLU 170 HA 0.01 0.10 0.44 -0.75 4.29 4.09 2qq3K1 GLU 170 HB2 0.06 -0.00 0.07 -0.04 2.09 2.18 2qq3K1 GLU 170 HB3 -0.00 -0.01 0.09 -0.04 1.99 2.03 2qq3K1 GLU 170 HG2 -0.03 0.03 -0.23 -0.04 2.34 2.07 2qq3K1 GLU 170 HG3 0.06 0.02 -0.00 -0.04 2.34 2.39 2qq3K1 ALA 171 H -0.07 0.47 -0.24 -0.55 8.40 8.01 2qq3K1 ALA 171 HA -0.20 0.04 0.32 -0.75 4.34 3.74 2qq3K1 ALA 171 HB3 -0.33 0.03 -0.01 -0.04 1.41 1.07 2qq3K1 GLU 172 H -0.06 0.46 -0.34 -0.55 8.60 8.12 2qq3K1 GLU 172 HA -0.07 0.24 0.52 -0.75 4.29 4.22 2qq3K1 GLU 172 HB2 -0.03 -0.07 -0.04 -0.04 2.09 1.91 2qq3K1 GLU 172 HB3 -0.02 0.09 0.10 -0.04 1.99 2.12 2qq3K1 GLU 172 HG2 -0.03 0.22 -0.03 -0.04 2.34 2.47 2qq3K1 GLU 172 HG3 -0.02 -0.17 -0.24 -0.04 2.34 1.87 2qq3K1 GLN 173 H -0.02 0.37 -0.06 -0.55 8.47 8.21 2qq3K1 GLN 173 HA -0.01 0.04 0.41 -0.75 4.36 4.04 2qq3K1 GLN 173 HB2 0.01 0.06 0.13 -0.04 2.15 2.31 2qq3K1 GLN 173 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 2qq3K1 GLN 173 HG2 0.00 -0.03 0.05 -0.04 2.40 2.38 2qq3K1 GLN 173 HG3 0.00 0.33 0.12 -0.04 2.39 2.80 2qq3K1 GLN 173 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.89 2qq3K1 GLN 173 HE22 0.01 0.02 -0.01 -0.04 7.69 7.66 2qq3K1 LEU 174 H -0.04 0.35 -0.36 -0.55 8.37 7.78 2qq3K1 LEU 174 HA -0.01 0.09 0.54 -0.75 4.35 4.22 2qq3K1 LEU 174 HB2 -0.07 -0.01 0.06 -0.04 1.64 1.58 2qq3K1 LEU 174 HB3 -0.03 0.02 0.04 -0.04 1.64 1.63 2qq3K1 LEU 174 HG 0.02 0.02 -0.02 -0.04 1.64 1.62 2qq3K1 LEU 174 HD13 -0.01 -0.04 -0.10 -0.04 0.93 0.74 2qq3K1 LEU 174 HD23 0.06 0.00 0.01 -0.04 0.89 0.92 2qq3K1 GLY 175 H -0.05 0.36 -0.45 -0.55 8.43 7.75 2qq3K1 GLY 175 HA2 -0.04 0.06 0.25 -0.51 4.01 3.77 2qq3K1 GLY 175 HA3 -0.03 0.12 0.55 -0.51 4.01 4.14 2qq3K1 ILE 176 H -0.10 0.36 -0.03 -0.55 8.25 7.93 2qq3K1 ILE 176 HA -0.09 0.19 0.59 -0.75 4.18 4.11 2qq3K1 ILE 176 HB -0.21 -0.03 0.07 -0.04 1.89 1.67 2qq3K1 ILE 176 HG12 -0.09 0.06 -0.13 -0.04 1.49 1.29 2qq3K1 ILE 176 HG13 -0.09 0.09 -0.24 -0.04 1.21 0.93 2qq3K1 ILE 176 HG23 -0.16 -0.03 -0.19 -0.04 0.93 0.50 2qq3K1 ILE 176 HD13 -0.10 -0.05 -0.09 -0.04 0.88 0.61 2qq3K1 VAL 177 H -0.14 0.29 -0.18 -0.55 8.24 7.66 2qq3K1 VAL 177 HA -0.11 0.14 0.76 -0.75 4.13 4.17 2qq3K1 VAL 177 HB -0.12 -0.05 -0.27 -0.04 2.12 1.63 2qq3K1 VAL 177 HG13 -0.03 -0.00 -0.31 -0.04 0.97 0.59 2qq3K1 VAL 177 HG23 -0.30 -0.02 -0.22 -0.04 0.95 0.36 2qq3K1 ASN 178 H -0.04 0.29 0.27 -0.55 8.53 8.50 2qq3K1 ASN 178 HA -0.03 0.16 0.49 -0.75 4.76 4.62 2qq3K1 ASN 178 HB2 -0.02 0.01 0.14 -0.04 2.88 2.96 2qq3K1 ASN 178 HB3 -0.02 -0.01 0.01 -0.04 2.79 2.73 2qq3K1 ASN 178 HD21 -0.02 0.13 0.02 -0.04 7.03 7.11 2qq3K1 ASN 178 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.68 2qq3K1 ARG 179 H -0.02 0.29 0.17 -0.55 8.46 8.35 2qq3K1 ARG 179 HA -0.01 0.15 0.60 -0.75 4.34 4.33 2qq3K1 ARG 179 HB2 -0.01 0.00 -0.01 -0.04 1.90 1.84 2qq3K1 ARG 179 HB3 -0.01 0.15 -0.17 -0.04 1.80 1.74 2qq3K1 ARG 179 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.56 2qq3K1 ARG 179 HG3 -0.01 -0.09 -0.15 -0.04 1.67 1.39 2qq3K1 ARG 179 HD2 -0.01 -0.02 -0.13 -0.04 3.22 3.02 2qq3K1 ARG 179 HD3 -0.00 -0.01 -0.12 -0.04 3.22 3.05 2qq3K1 VAL 180 H -0.01 0.24 0.12 -0.55 8.24 8.04 2qq3K1 VAL 180 HA 0.00 0.33 0.96 -0.75 4.13 4.67 2qq3K1 VAL 180 HB -0.00 0.01 0.04 -0.04 2.12 2.12 2qq3K1 VAL 180 HG13 0.00 -0.02 -0.26 -0.04 0.97 0.65 2qq3K1 VAL 180 HG23 0.01 -0.02 -0.34 -0.04 0.95 0.56 2qq3K1 VAL 181 H -0.00 0.61 0.30 -0.55 8.24 8.59 2qq3K1 VAL 181 HA -0.00 0.20 0.83 -0.75 4.13 4.40 2qq3K1 VAL 181 HB -0.00 -0.10 0.04 -0.04 2.12 2.02 2qq3K1 VAL 181 HG13 -0.00 0.01 -0.30 -0.04 0.97 0.64 2qq3K1 VAL 181 HG23 -0.00 0.05 -0.29 -0.04 0.95 0.67 2qq3K1 SER 182 H -0.00 0.17 0.13 -0.55 8.46 8.21 2qq3K1 SER 182 HA -0.01 0.12 0.49 -0.75 4.49 4.34 2qq3K1 SER 182 HB2 -0.00 0.10 0.14 -0.04 3.95 4.15 2qq3K1 SER 182 HB3 -0.00 -0.07 0.09 -0.04 3.93 3.91 2qq3K1 PRO 183 HA -0.01 0.08 0.48 -0.51 4.44 4.48 2qq3K1 PRO 183 HB2 -0.01 0.01 0.14 -0.04 2.28 2.38 2qq3K1 PRO 183 HB3 -0.01 0.14 0.12 -0.04 2.02 2.22 2qq3K1 PRO 183 HG2 -0.01 0.12 0.10 -0.04 2.03 2.20 2qq3K1 PRO 183 HG3 -0.02 -0.06 0.13 -0.04 2.03 2.04 2qq3K1 PRO 183 HD2 -0.01 0.14 0.24 -0.04 3.68 4.01 2qq3K1 PRO 183 HD3 -0.01 0.11 0.28 -0.04 3.65 3.99 2qq3K1 GLU 184 H -0.00 0.13 -0.11 -0.55 8.60 8.06 2qq3K1 GLU 184 HA 0.00 0.13 0.43 -0.75 4.29 4.09 2qq3K1 GLU 184 HB2 0.00 0.05 0.06 -0.04 2.09 2.17 2qq3K1 GLU 184 HB3 -0.00 0.02 0.08 -0.04 1.99 2.06 2qq3K1 GLU 184 HG2 -0.00 -0.03 -0.13 -0.04 2.34 2.13 2qq3K1 GLU 184 HG3 -0.00 0.06 -0.06 -0.04 2.34 2.30 2qq3K1 LEU 185 H -0.00 0.23 -0.49 -0.55 8.37 7.56 2qq3K1 LEU 185 HA 0.00 0.18 0.75 -0.75 4.35 4.53 2qq3K1 LEU 185 HB2 -0.00 0.01 0.04 -0.04 1.64 1.65 2qq3K1 LEU 185 HB3 -0.00 -0.01 0.12 -0.04 1.64 1.71 2qq3K1 LEU 185 HG -0.00 -0.08 -0.12 -0.04 1.64 1.40 2qq3K1 LEU 185 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 2qq3K1 LEU 185 HD23 0.00 0.04 -0.07 -0.04 0.89 0.82 2qq3K1 LEU 186 H 0.00 0.43 -0.35 -0.55 8.37 7.91 2qq3K1 LEU 186 HA -0.00 0.05 0.21 -0.75 4.35 3.86 2qq3K1 LEU 186 HB2 -0.00 0.04 0.04 -0.04 1.64 1.68 2qq3K1 LEU 186 HB3 0.01 -0.01 0.11 -0.04 1.64 1.70 2qq3K1 LEU 186 HG 0.01 -0.02 -0.43 -0.04 1.64 1.17 2qq3K1 LEU 186 HD13 -0.01 0.01 -0.32 -0.04 0.93 0.57 2qq3K1 LEU 186 HD23 0.01 0.00 -0.32 -0.04 0.89 0.54 2qq3K1 MET 187 H 0.01 0.22 -0.09 -0.55 8.47 8.07 2qq3K1 MET 187 HA 0.01 0.07 0.34 -0.75 4.52 4.18 2qq3K1 MET 187 HB2 0.01 0.04 -0.00 -0.04 2.15 2.16 2qq3K1 MET 187 HB3 0.01 0.04 -0.02 -0.04 2.03 2.02 2qq3K1 MET 187 HG2 0.02 -0.01 -0.01 -0.04 2.63 2.59 2qq3K1 MET 187 HG3 0.02 0.05 -0.04 -0.04 2.56 2.55 2qq3K1 MET 187 HE3 0.02 0.01 -0.10 -0.04 2.10 1.99 2qq3K1 GLU 188 H 0.00 0.13 -0.66 -0.55 8.60 7.53 2qq3K1 GLU 188 HA 0.00 0.11 0.50 -0.75 4.29 4.15 2qq3K1 GLU 188 HB2 0.00 0.01 0.02 -0.04 2.09 2.08 2qq3K1 GLU 188 HB3 0.00 0.07 0.08 -0.04 1.99 2.10 2qq3K1 GLU 188 HG2 0.00 0.00 -0.22 -0.04 2.34 2.08 2qq3K1 GLU 188 HG3 0.00 0.01 -0.02 -0.04 2.34 2.29 2qq3K1 GLU 189 H 0.00 0.62 0.03 -0.55 8.60 8.70 2qq3K1 GLU 189 HA -0.00 0.03 0.37 -0.75 4.29 3.94 2qq3K1 GLU 189 HB2 -0.00 0.12 0.09 -0.04 2.09 2.26 2qq3K1 GLU 189 HB3 -0.00 -0.02 -0.05 -0.04 1.99 1.88 2qq3K1 GLU 189 HG2 -0.00 0.19 0.09 -0.04 2.34 2.58 2qq3K1 GLU 189 HG3 -0.00 -0.08 -0.07 -0.04 2.34 2.15 2qq3K1 THR 190 H 0.00 0.49 -0.26 -0.55 8.28 7.96 2qq3K1 THR 190 HA -0.00 0.07 0.38 -0.75 4.39 4.08 2qq3K1 THR 190 HB 0.01 -0.01 0.02 -0.04 4.32 4.30 2qq3K1 THR 190 HG23 0.01 -0.00 -0.24 -0.04 1.22 0.94 2qq3K1 MET 191 H -0.00 0.53 -0.18 -0.55 8.47 8.27 2qq3K1 MET 191 HA -0.01 0.04 0.35 -0.75 4.52 4.15 2qq3K1 MET 191 HB2 -0.00 0.08 0.13 -0.04 2.15 2.32 2qq3K1 MET 191 HB3 -0.01 -0.03 0.02 -0.04 2.03 1.97 2qq3K1 MET 191 HG2 -0.00 0.19 0.12 -0.04 2.63 2.90 2qq3K1 MET 191 HG3 -0.00 -0.06 -0.00 -0.04 2.56 2.45 2qq3K1 MET 191 HE3 -0.02 0.01 -0.03 -0.04 2.10 2.01 2qq3K1 ARG 192 H -0.00 0.44 -0.45 -0.55 8.46 7.89 2qq3K1 ARG 192 HA -0.00 0.06 0.48 -0.75 4.34 4.12 2qq3K1 ARG 192 HB2 -0.00 0.06 0.06 -0.04 1.90 1.98 2qq3K1 ARG 192 HB3 -0.00 0.08 0.09 -0.04 1.80 1.92 2qq3K1 ARG 192 HG2 0.00 0.01 -0.17 -0.04 1.67 1.46 2qq3K1 ARG 192 HG3 0.00 -0.02 0.01 -0.04 1.67 1.62 2qq3K1 ARG 192 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.13 2qq3K1 ARG 192 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 2qq3K1 LEU 193 H -0.00 0.48 -0.13 -0.55 8.37 8.17 2qq3K1 LEU 193 HA -0.00 0.03 0.41 -0.75 4.35 4.03 2qq3K1 LEU 193 HB2 -0.00 0.03 0.10 -0.04 1.64 1.72 2qq3K1 LEU 193 HB3 -0.01 0.08 0.15 -0.04 1.64 1.83 2qq3K1 LEU 193 HG -0.01 0.01 -0.27 -0.04 1.64 1.33 2qq3K1 LEU 193 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.87 2qq3K1 LEU 193 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 2qq3K1 ALA 194 H -0.01 0.70 -0.16 -0.55 8.40 8.39 2qq3K1 ALA 194 HA -0.02 0.03 0.29 -0.75 4.34 3.90 2qq3K1 ALA 194 HB3 -0.02 0.00 -0.04 -0.04 1.41 1.31 2qq3K1 GLY 195 H -0.01 0.41 -0.44 -0.55 8.43 7.84 2qq3K1 GLY 195 HA2 -0.01 0.00 0.39 -0.51 4.01 3.88 2qq3K1 GLY 195 HA3 -0.01 0.05 0.29 -0.51 4.01 3.83 2qq3K1 ARG 196 H -0.00 0.47 -0.26 -0.55 8.46 8.11 2qq3K1 ARG 196 HA 0.01 0.02 0.41 -0.75 4.34 4.03 2qq3K1 ARG 196 HB2 0.00 0.14 0.16 -0.04 1.90 2.16 2qq3K1 ARG 196 HB3 0.00 0.04 0.02 -0.04 1.80 1.82 2qq3K1 ARG 196 HG2 0.01 -0.01 0.05 -0.04 1.67 1.67 2qq3K1 ARG 196 HG3 0.01 -0.04 -0.01 -0.04 1.67 1.59 2qq3K1 ARG 196 HD2 0.01 0.02 -0.13 -0.04 3.22 3.08 2qq3K1 ARG 196 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.13 2qq3K1 LEU 197 H -0.01 0.54 -0.15 -0.55 8.37 8.20 2qq3K1 LEU 197 HA -0.01 0.00 0.42 -0.75 4.35 4.01 2qq3K1 LEU 197 HB2 -0.01 0.09 0.08 -0.04 1.64 1.75 2qq3K1 LEU 197 HB3 -0.02 0.01 -0.03 -0.04 1.64 1.56 2qq3K1 LEU 197 HG -0.01 0.09 -0.00 -0.04 1.64 1.68 2qq3K1 LEU 197 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 2qq3K1 LEU 197 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 2qq3K1 ALA 198 H -0.01 0.41 -0.33 -0.55 8.40 7.92 2qq3K1 ALA 198 HA -0.02 0.06 0.35 -0.75 4.34 3.98 2qq3K1 ALA 198 HB3 -0.01 0.02 0.07 -0.04 1.41 1.44 2qq3K1 GLU 199 H 0.01 0.28 -0.72 -0.55 8.60 7.63 2qq3K1 GLU 199 HA 0.04 0.09 0.68 -0.75 4.29 4.34 2qq3K1 GLU 199 HB2 0.03 0.15 0.09 -0.04 2.09 2.32 2qq3K1 GLU 199 HB3 0.06 -0.11 0.11 -0.04 1.99 2.01 2qq3K1 GLU 199 HG2 0.01 0.30 0.02 -0.04 2.34 2.63 2qq3K1 GLU 199 HG3 0.02 -0.11 0.00 -0.04 2.34 2.21 2qq3K1 GLN 200 H -0.01 0.45 -0.28 -0.55 8.47 8.08 2qq3K1 GLN 200 HA -0.03 0.04 0.58 -0.75 4.36 4.20 2qq3K1 GLN 200 HB2 -0.05 0.19 0.09 -0.04 2.15 2.34 2qq3K1 GLN 200 HB3 -0.10 -0.08 0.05 -0.04 2.02 1.86 2qq3K1 GLN 200 HG2 -0.01 0.16 0.05 -0.04 2.40 2.57 2qq3K1 GLN 200 HG3 -0.02 -0.07 0.01 -0.04 2.39 2.27 2qq3K1 GLN 200 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 2qq3K1 GLN 200 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.60 2qq3K1 PRO 201 HA -0.35 0.05 0.46 -0.51 4.44 4.08 2qq3K1 PRO 201 HB2 -0.38 -0.11 0.16 -0.04 2.28 1.91 2qq3K1 PRO 201 HB3 -0.58 -0.08 0.11 -0.04 2.02 1.43 2qq3K1 PRO 201 HG2 -0.88 0.05 0.09 -0.04 2.03 1.25 2qq3K1 PRO 201 HG3 -3.04 0.04 0.10 -0.04 2.03 -0.91 2qq3K1 PRO 201 HD2 -0.32 0.08 0.18 -0.04 3.68 3.58 2qq3K1 PRO 201 HD3 -0.41 0.20 0.23 -0.04 3.65 3.62 2qq3K1 PRO 202 HA -0.06 0.19 0.43 -0.51 4.44 4.49 2qq3K1 PRO 202 HB2 -0.04 -0.10 0.15 -0.04 2.28 2.25 2qq3K1 PRO 202 HB3 -0.03 0.17 0.13 -0.04 2.02 2.25 2qq3K1 PRO 202 HG2 -0.01 0.03 0.11 -0.04 2.03 2.11 2qq3K1 PRO 202 HG3 -0.03 0.27 0.13 -0.04 2.03 2.35 2qq3K1 PRO 202 HD2 -0.07 -0.21 0.25 -0.04 3.68 3.60 2qq3K1 PRO 202 HD3 -0.07 0.29 0.22 -0.04 3.65 4.04 2qq3K1 LEU 203 H -0.09 0.04 -0.09 -0.55 8.37 7.69 2qq3K1 LEU 203 HA -0.04 0.15 0.44 -0.75 4.35 4.14 2qq3K1 LEU 203 HB2 -0.09 -0.11 0.07 -0.04 1.64 1.47 2qq3K1 LEU 203 HB3 -0.07 0.05 -0.04 -0.04 1.64 1.54 2qq3K1 LEU 203 HG -0.04 0.06 -0.01 -0.04 1.64 1.62 2qq3K1 LEU 203 HD13 -0.04 -0.01 0.00 -0.04 0.93 0.84 2qq3K1 LEU 203 HD23 -0.03 0.03 0.02 -0.04 0.89 0.87 2qq3K1 ALA 204 H -0.14 0.08 -0.28 -0.55 8.40 7.51 2qq3K1 ALA 204 HA -0.08 0.04 0.42 -0.75 4.34 3.96 2qq3K1 ALA 204 HB3 -0.15 0.04 0.07 -0.04 1.41 1.32 2qq3K1 LEU 205 H -0.09 0.52 -0.11 -0.55 8.37 8.14 2qq3K1 LEU 205 HA -0.04 -0.01 0.40 -0.75 4.35 3.94 2qq3K1 LEU 205 HB2 -0.04 0.14 0.13 -0.04 1.64 1.83 2qq3K1 LEU 205 HB3 -0.03 -0.01 0.03 -0.04 1.64 1.59 2qq3K1 LEU 205 HG -0.08 0.11 -0.16 -0.04 1.64 1.48 2qq3K1 LEU 205 HD13 -0.03 0.05 -0.00 -0.04 0.93 0.90 2qq3K1 LEU 205 HD23 -0.05 -0.04 -0.03 -0.04 0.89 0.73 2qq3K1 ARG 206 H -0.04 0.47 -0.14 -0.55 8.46 8.19 2qq3K1 ARG 206 HA -0.01 0.19 0.46 -0.75 4.34 4.23 2qq3K1 ARG 206 HB2 -0.02 0.10 0.15 -0.04 1.90 2.09 2qq3K1 ARG 206 HB3 -0.02 0.02 0.21 -0.04 1.80 1.97 2qq3K1 ARG 206 HG2 0.01 -0.07 -0.16 -0.04 1.67 1.41 2qq3K1 ARG 206 HG3 0.01 0.07 0.01 -0.04 1.67 1.72 2qq3K1 ARG 206 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.19 2qq3K1 ARG 206 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.12 2qq3K1 LEU 207 H -0.03 0.59 -0.03 -0.55 8.37 8.36 2qq3K1 LEU 207 HA 0.02 0.03 0.53 -0.75 4.35 4.16 2qq3K1 LEU 207 HB2 -0.03 0.15 0.15 -0.04 1.64 1.87 2qq3K1 LEU 207 HB3 -0.03 -0.06 -0.02 -0.04 1.64 1.49 2qq3K1 LEU 207 HG -0.05 -0.06 0.07 -0.04 1.64 1.55 2qq3K1 LEU 207 HD13 -0.02 0.03 -0.03 -0.04 0.93 0.87 2qq3K1 LEU 207 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.81 2qq3K1 ILE 208 H -0.02 0.64 -0.16 -0.55 8.25 8.16 2qq3K1 ILE 208 HA 0.01 -0.03 0.51 -0.75 4.18 3.92 2qq3K1 ILE 208 HB -0.02 0.15 0.18 -0.04 1.89 2.16 2qq3K1 ILE 208 HG12 -0.00 -0.08 0.03 -0.04 1.49 1.39 2qq3K1 ILE 208 HG13 -0.02 0.10 0.08 -0.04 1.21 1.33 2qq3K1 ILE 208 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 2qq3K1 ILE 208 HD13 -0.03 -0.03 -0.07 -0.04 0.88 0.71 2qq3K1 LYS 209 H -0.00 0.57 -0.16 -0.55 8.42 8.27 2qq3K1 LYS 209 HA -0.00 -0.01 0.41 -0.75 4.32 3.97 2qq3K1 LYS 209 HB2 -0.00 0.01 0.14 -0.04 1.87 1.97 2qq3K1 LYS 209 HB3 0.01 0.22 0.23 -0.04 1.79 2.20 2qq3K1 LYS 209 HG2 0.00 -0.02 -0.23 -0.04 1.46 1.17 2qq3K1 LYS 209 HG3 -0.00 -0.08 0.02 -0.04 1.46 1.36 2qq3K1 LYS 209 HD2 0.00 -0.13 -0.07 -0.04 1.69 1.45 2qq3K1 LYS 209 HD3 0.01 0.20 -0.06 -0.04 1.68 1.79 2qq3K1 LYS 209 HE2 0.01 0.05 -0.04 -0.04 2.99 2.97 2qq3K1 LYS 209 HE3 0.01 -0.09 -0.03 -0.04 2.99 2.84 2qq3K1 GLU 210 H 0.04 0.42 -0.11 -0.55 8.60 8.40 2qq3K1 GLU 210 HA 0.01 0.06 0.41 -0.75 4.29 4.02 2qq3K1 GLU 210 HB2 0.20 0.07 0.14 -0.04 2.09 2.45 2qq3K1 GLU 210 HB3 0.25 -0.08 0.01 -0.04 1.99 2.12 2qq3K1 GLU 210 HG2 0.06 0.01 0.05 -0.04 2.34 2.42 2qq3K1 GLU 210 HG3 0.06 0.31 0.13 -0.04 2.34 2.80 2qq3K1 ALA 211 H 0.10 0.50 -0.21 -0.55 8.40 8.25 2qq3K1 ALA 211 HA 0.16 -0.04 0.40 -0.75 4.34 4.10 2qq3K1 ALA 211 HB3 0.06 0.03 0.13 -0.04 1.41 1.58 2qq3K1 VAL 212 H -0.00 0.68 -0.08 -0.55 8.24 8.29 2qq3K1 VAL 212 HA -0.03 -0.03 0.42 -0.75 4.13 3.73 2qq3K1 VAL 212 HB -0.02 0.15 0.16 -0.04 2.12 2.37 2qq3K1 VAL 212 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 2qq3K1 VAL 212 HG23 -0.01 0.05 0.05 -0.04 0.95 0.99 2qq3K1 GLN 213 H -0.05 0.57 -0.19 -0.55 8.47 8.25 2qq3K1 GLN 213 HA -0.05 0.03 0.44 -0.75 4.36 4.02 2qq3K1 GLN 213 HB2 -0.10 0.11 0.18 -0.04 2.15 2.30 2qq3K1 GLN 213 HB3 -0.06 -0.09 0.06 -0.04 2.02 1.88 2qq3K1 GLN 213 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.33 2qq3K1 GLN 213 HG3 -0.03 0.43 0.14 -0.04 2.39 2.89 2qq3K1 GLN 213 HE21 0.01 0.16 0.00 -0.04 6.97 7.10 2qq3K1 GLN 213 HE22 -0.00 -0.03 0.00 -0.04 7.69 7.62 2qq3K1 LYS 214 H -0.23 0.55 -0.13 -0.55 8.42 8.06 2qq3K1 LYS 214 HA -0.44 -0.05 0.48 -0.75 4.32 3.55 2qq3K1 LYS 214 HB2 -0.44 0.17 0.18 -0.04 1.87 1.74 2qq3K1 LYS 214 HB3 -1.33 -0.14 0.08 -0.04 1.79 0.36 2qq3K1 LYS 214 HG2 -0.69 0.42 0.05 -0.04 1.46 1.20 2qq3K1 LYS 214 HG3 -2.07 -0.10 -0.00 -0.04 1.46 -0.76 2qq3K1 LYS 214 HD2 -1.30 -0.09 0.03 -0.04 1.69 0.28 2qq3K1 LYS 214 HD3 -0.53 -0.01 -0.05 -0.04 1.68 1.06 2qq3K1 LYS 214 HE2 -0.53 0.08 -0.01 -0.04 2.99 2.49 2qq3K1 LYS 214 HE3 -1.19 -0.05 -0.02 -0.04 2.99 1.68 2qq3K1 ALA 215 H -0.12 0.55 -0.18 -0.55 8.40 8.10 2qq3K1 ALA 215 HA -0.04 -0.05 0.31 -0.75 4.34 3.81 2qq3K1 ALA 215 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 2qq3K1 VAL 216 H -0.05 0.32 -0.51 -0.55 8.24 7.45 2qq3K1 VAL 216 HA -0.02 0.04 0.51 -0.75 4.13 3.91 2qq3K1 VAL 216 HB -0.03 0.19 0.17 -0.04 2.12 2.41 2qq3K1 VAL 216 HG13 -0.02 -0.04 -0.12 -0.04 0.97 0.75 2qq3K1 VAL 216 HG23 -0.03 0.04 0.02 -0.04 0.95 0.94 2qq3K1 ASP 217 H 0.01 0.23 -0.08 -0.55 8.40 8.01 2qq3K1 ASP 217 HA 0.03 0.09 0.74 -0.75 4.63 4.74 2qq3K1 ASP 217 HB2 0.21 -0.04 0.18 -0.04 2.71 3.01 2qq3K1 ASP 217 HB3 0.07 -0.10 0.02 -0.04 2.70 2.65 2qq3K1 TYR 218 H 0.34 0.37 0.19 -0.55 8.29 8.65 2qq3K1 TYR 218 HA -0.03 -0.04 0.33 -0.75 4.56 4.07 2qq3K1 TYR 218 HB2 -0.05 0.18 -0.00 -0.04 3.06 3.15 2qq3K1 TYR 218 HB3 -0.03 -0.05 -0.06 -0.04 2.98 2.80 2qq3K1 TYR 218 HD2 -0.06 -0.06 -0.16 -0.04 7.15 6.82 2qq3K1 TYR 218 HE2 -0.10 -0.00 -0.01 -0.04 6.85 6.69 2qq3K1 PRO 219 HA 0.04 0.17 0.54 -0.51 4.44 4.68 2qq3K1 PRO 219 HB2 0.07 -0.19 0.03 -0.04 2.28 2.15 2qq3K1 PRO 219 HB3 0.03 0.04 0.13 -0.04 2.02 2.19 2qq3K1 PRO 219 HG2 -0.02 0.00 0.08 -0.04 2.03 2.06 2qq3K1 PRO 219 HG3 -0.01 0.15 0.07 -0.04 2.03 2.20 2qq3K1 PRO 219 HD2 -0.03 -0.03 0.20 -0.04 3.68 3.78 2qq3K1 PRO 219 HD3 -0.07 0.20 0.18 -0.04 3.65 3.91 2qq3K1 LEU 220 H 0.05 0.17 0.16 -0.55 8.37 8.20 2qq3K1 LEU 220 HA 0.05 0.17 0.29 -0.75 4.35 4.12 2qq3K1 LEU 220 HB2 0.04 0.10 0.16 -0.04 1.64 1.90 2qq3K1 LEU 220 HB3 0.07 -0.11 0.17 -0.04 1.64 1.74 2qq3K1 LEU 220 HG 0.06 -0.03 -0.26 -0.04 1.64 1.36 2qq3K1 LEU 220 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 2qq3K1 LEU 220 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 2qq3K1 TYR 221 H 0.18 0.11 -0.04 -0.55 8.29 8.00 2qq3K1 TYR 221 HA 0.02 0.08 0.36 -0.75 4.56 4.27 2qq3K1 TYR 221 HB2 0.01 0.02 0.11 -0.04 3.06 3.16 2qq3K1 TYR 221 HB3 0.02 -0.03 0.06 -0.04 2.98 2.99 2qq3K1 TYR 221 HD2 0.01 -0.00 -0.07 -0.04 7.15 7.05 2qq3K1 TYR 221 HE2 0.01 0.02 -0.03 -0.04 6.85 6.80 2qq3K1 GLU 222 H 0.16 0.13 -0.22 -0.55 8.60 8.13 2qq3K1 GLU 222 HA -0.01 0.05 0.52 -0.75 4.29 4.10 2qq3K1 GLU 222 HB2 0.09 0.10 0.09 -0.04 2.09 2.33 2qq3K1 GLU 222 HB3 0.09 0.02 0.03 -0.04 1.99 2.10 2qq3K1 GLU 222 HG2 0.15 -0.06 0.02 -0.04 2.34 2.40 2qq3K1 GLU 222 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 2qq3K1 GLY 223 H 0.13 0.61 -0.19 -0.55 8.43 8.43 2qq3K1 GLY 223 HA2 0.05 0.02 0.41 -0.51 4.01 3.98 2qq3K1 GLY 223 HA3 0.05 0.17 0.18 -0.51 4.01 3.90 2qq3K1 MET 224 H -0.02 0.62 -0.14 -0.55 8.47 8.38 2qq3K1 MET 224 HA -0.05 0.02 0.48 -0.75 4.52 4.21 2qq3K1 MET 224 HB2 -0.13 0.12 0.13 -0.04 2.15 2.23 2qq3K1 MET 224 HB3 -0.11 -0.06 0.03 -0.04 2.03 1.85 2qq3K1 MET 224 HG2 -0.04 -0.02 0.01 -0.04 2.63 2.54 2qq3K1 MET 224 HG3 -0.01 0.14 0.01 -0.04 2.56 2.65 2qq3K1 MET 224 HE3 -0.04 -0.00 -0.01 -0.04 2.10 2.00 2qq3K1 GLN 225 H -0.12 0.31 -0.31 -0.55 8.47 7.80 2qq3K1 GLN 225 HA -0.16 0.02 0.47 -0.75 4.36 3.94 2qq3K1 GLN 225 HB2 -0.03 0.14 0.16 -0.04 2.15 2.38 2qq3K1 GLN 225 HB3 -0.07 -0.05 0.05 -0.04 2.02 1.91 2qq3K1 GLN 225 HG2 -0.57 0.38 0.11 -0.04 2.40 2.27 2qq3K1 GLN 225 HG3 -0.25 -0.07 0.00 -0.04 2.39 2.03 2qq3K1 GLN 225 HE21 -0.11 -0.02 -0.00 -0.04 6.97 6.80 2qq3K1 GLN 225 HE22 -0.09 -0.00 0.02 -0.04 7.69 7.57 2qq3K1 PHE 226 H 0.13 0.42 -0.23 -0.55 8.34 8.11 2qq3K1 PHE 226 HA -0.05 0.03 0.50 -0.75 4.62 4.35 2qq3K1 PHE 226 HB2 -0.00 0.01 0.12 -0.04 3.15 3.23 2qq3K1 PHE 226 HB3 -0.15 0.17 0.19 -0.04 3.06 3.22 2qq3K1 PHE 226 HD2 -0.08 0.01 -0.08 -0.04 7.28 7.09 2qq3K1 PHE 226 HE2 -0.06 -0.02 -0.15 -0.04 7.38 7.11 2qq3K1 PHE 226 HZ -0.05 0.02 -0.05 -0.04 7.32 7.20 2qq3K1 GLU 227 H 0.05 0.62 -0.01 -0.55 8.60 8.72 2qq3K1 GLU 227 HA -0.06 0.03 0.42 -0.75 4.29 3.92 2qq3K1 GLU 227 HB2 0.00 0.12 0.14 -0.04 2.09 2.31 2qq3K1 GLU 227 HB3 -0.07 0.06 0.20 -0.04 1.99 2.14 2qq3K1 GLU 227 HG2 -0.07 -0.06 -0.20 -0.04 2.34 1.97 2qq3K1 GLU 227 HG3 -0.02 0.00 0.01 -0.04 2.34 2.30 2qq3K1 ARG 228 H -0.18 0.55 -0.19 -0.55 8.46 8.09 2qq3K1 ARG 228 HA -0.21 -0.00 0.39 -0.75 4.34 3.76 2qq3K1 ARG 228 HB2 -0.45 -0.06 0.07 -0.04 1.90 1.42 2qq3K1 ARG 228 HB3 -0.24 0.03 0.12 -0.04 1.80 1.67 2qq3K1 ARG 228 HG2 -0.22 0.18 0.12 -0.04 1.67 1.70 2qq3K1 ARG 228 HG3 -0.38 -0.03 -0.10 -0.04 1.67 1.12 2qq3K1 ARG 228 HD2 -0.13 -0.04 0.03 -0.04 3.22 3.05 2qq3K1 ARG 228 HD3 -0.10 -0.07 -0.00 -0.04 3.22 3.01 2qq3K1 LYS 229 H -0.33 0.39 -0.40 -0.55 8.42 7.53 2qq3K1 LYS 229 HA -0.40 0.01 0.50 -0.75 4.32 3.68 2qq3K1 LYS 229 HB2 -0.36 0.19 0.19 -0.04 1.87 1.85 2qq3K1 LYS 229 HB3 -0.18 -0.06 0.04 -0.04 1.79 1.55 2qq3K1 LYS 229 HG2 -0.17 0.20 0.12 -0.04 1.46 1.58 2qq3K1 LYS 229 HG3 -0.08 -0.03 0.06 -0.04 1.46 1.36 2qq3K1 LYS 229 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 2qq3K1 LYS 229 HD3 -0.04 -0.04 0.03 -0.04 1.68 1.60 2qq3K1 LYS 229 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2qq3K1 LYS 229 HE3 0.02 -0.00 0.01 -0.04 2.99 2.97 2qq3K1 ASN 230 H -0.35 0.51 -0.09 -0.55 8.53 8.05 2qq3K1 ASN 230 HA -0.15 0.02 0.51 -0.75 4.76 4.39 2qq3K1 ASN 230 HB2 -0.22 0.19 0.19 -0.04 2.88 2.99 2qq3K1 ASN 230 HB3 -0.09 -0.06 -0.01 -0.04 2.79 2.59 2qq3K1 ASN 230 HD21 -0.01 -0.03 0.04 -0.04 7.03 6.98 2qq3K1 ASN 230 HD22 -0.05 0.18 0.11 -0.04 7.74 7.94 2qq3K1 PHE 231 H -0.00 0.39 -0.20 -0.55 8.34 7.97 2qq3K1 PHE 231 HA 0.04 0.01 0.39 -0.75 4.62 4.31 2qq3K1 PHE 231 HB2 -0.06 0.03 0.06 -0.04 3.15 3.14 2qq3K1 PHE 231 HB3 -0.16 0.15 0.19 -0.04 3.06 3.20 2qq3K1 PHE 231 HD2 0.12 0.03 -0.07 -0.04 7.28 7.31 2qq3K1 PHE 231 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.32 2qq3K1 PHE 231 HZ 0.21 -0.01 -0.03 -0.04 7.32 7.45 2qq3K1 TYR 232 H -0.01 0.59 -0.11 -0.55 8.29 8.21 2qq3K1 TYR 232 HA -0.06 0.00 0.38 -0.75 4.56 4.13 2qq3K1 TYR 232 HB2 0.00 0.14 0.16 -0.04 3.06 3.32 2qq3K1 TYR 232 HB3 -0.02 -0.06 0.01 -0.04 2.98 2.87 2qq3K1 TYR 232 HD2 0.07 -0.05 0.00 -0.04 7.15 7.14 2qq3K1 TYR 232 HE2 0.02 -0.04 -0.02 -0.04 6.85 6.77 2qq3K1 LEU 233 H 0.08 0.48 -0.22 -0.55 8.37 8.16 2qq3K1 LEU 233 HA 0.06 -0.00 0.35 -0.75 4.35 4.01 2qq3K1 LEU 233 HB2 -0.02 0.14 0.17 -0.04 1.64 1.89 2qq3K1 LEU 233 HB3 -0.01 -0.07 0.01 -0.04 1.64 1.53 2qq3K1 LEU 233 HG 0.02 0.12 0.10 -0.04 1.64 1.84 2qq3K1 LEU 233 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.79 2qq3K1 LEU 233 HD23 0.02 -0.02 0.03 -0.04 0.89 0.87 2qq3K1 LEU 234 H 0.02 0.49 -0.39 -0.55 8.37 7.94 2qq3K1 LEU 234 HA -0.08 -0.03 0.46 -0.75 4.35 3.95 2qq3K1 LEU 234 HB2 -0.18 0.26 0.13 -0.04 1.64 1.81 2qq3K1 LEU 234 HB3 -0.25 -0.14 0.06 -0.04 1.64 1.27 2qq3K1 LEU 234 HG -0.05 0.25 0.03 -0.04 1.64 1.83 2qq3K1 LEU 234 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.77 2qq3K1 LEU 234 HD23 -0.10 -0.02 -0.15 -0.04 0.89 0.58 2qq3K1 PHE 235 H 0.25 0.59 -0.32 -0.55 8.34 8.31 2qq3K1 PHE 235 HA -0.10 0.03 0.60 -0.75 4.62 4.39 2qq3K1 PHE 235 HB2 -0.09 0.22 0.16 -0.04 3.15 3.40 2qq3K1 PHE 235 HB3 -0.08 -0.06 0.18 -0.04 3.06 3.06 2qq3K1 PHE 235 HD2 -0.24 0.15 0.07 -0.04 7.28 7.22 2qq3K1 PHE 235 HE2 -1.00 -0.01 -0.03 -0.04 7.38 6.30 2qq3K1 PHE 235 HZ -0.17 -0.02 -0.02 -0.04 7.32 7.07 2qq3K1 ALA 236 H 0.02 0.38 -0.59 -0.55 8.40 7.66 2qq3K1 ALA 236 HA 0.03 0.13 0.76 -0.75 4.34 4.50 2qq3K1 ALA 236 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 2qq3K1 SER 237 H -0.05 0.37 -0.16 -0.55 8.46 8.07 2qq3K1 SER 237 HA -0.02 0.14 0.95 -0.75 4.49 4.81 2qq3K1 SER 237 HB2 -0.04 -0.08 0.18 -0.04 3.95 3.96 2qq3K1 SER 237 HB3 -0.05 0.11 0.09 -0.04 3.93 4.04 2qq3K1 GLU 238 H -0.01 0.02 0.24 -0.55 8.60 8.31 2qq3K1 GLU 238 HA -0.00 0.15 0.56 -0.75 4.29 4.24 2qq3K1 GLU 238 HB2 0.02 -0.01 0.18 -0.04 2.09 2.23 2qq3K1 GLU 238 HB3 0.01 0.03 0.10 -0.04 1.99 2.10 2qq3K1 GLU 238 HG2 0.00 0.06 0.05 -0.04 2.34 2.41 2qq3K1 GLU 238 HG3 0.00 -0.03 0.11 -0.04 2.34 2.38 2qq3K1 ASP 239 H 0.01 0.49 0.01 -0.55 8.40 8.35 2qq3K1 ASP 239 HA 0.22 0.06 0.46 -0.75 4.63 4.62 2qq3K1 ASP 239 HB2 -0.06 0.04 0.13 -0.04 2.71 2.78 2qq3K1 ASP 239 HB3 -0.09 0.07 0.07 -0.04 2.70 2.70 2qq3K1 GLN 240 H -0.09 0.20 -0.35 -0.55 8.47 7.69 2qq3K1 GLN 240 HA -0.16 0.06 0.48 -0.75 4.36 3.99 2qq3K1 GLN 240 HB2 -0.38 0.05 0.07 -0.04 2.15 1.85 2qq3K1 GLN 240 HB3 -0.25 0.17 0.17 -0.04 2.02 2.07 2qq3K1 GLN 240 HG2 -0.61 -0.07 -0.03 -0.04 2.40 1.65 2qq3K1 GLN 240 HG3 -1.45 0.02 -0.12 -0.04 2.39 0.78 2qq3K1 GLN 240 HE21 -0.01 0.01 -0.10 -0.04 6.97 6.82 2qq3K1 GLN 240 HE22 -0.22 -0.06 -0.14 -0.04 7.69 7.23 2qq3K1 LYS 241 H -0.05 0.26 -0.18 -0.55 8.42 7.89 2qq3K1 LYS 241 HA -0.03 0.05 0.40 -0.75 4.32 3.99 2qq3K1 LYS 241 HB2 -0.00 0.10 0.21 -0.04 1.87 2.14 2qq3K1 LYS 241 HB3 0.00 -0.02 0.05 -0.04 1.79 1.77 2qq3K1 LYS 241 HG2 -0.03 0.12 0.10 -0.04 1.46 1.61 2qq3K1 LYS 241 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.43 2qq3K1 LYS 241 HD2 0.02 -0.03 0.03 -0.04 1.69 1.66 2qq3K1 LYS 241 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 2qq3K1 LYS 241 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 2qq3K1 LYS 241 HE3 0.04 -0.04 0.02 -0.04 2.99 2.97 2qq3K1 GLU 242 H 0.03 0.55 -0.06 -0.55 8.60 8.57 2qq3K1 GLU 242 HA -0.01 0.04 0.48 -0.75 4.29 4.05 2qq3K1 GLU 242 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 2qq3K1 GLU 242 HB3 0.06 -0.00 0.15 -0.04 1.99 2.15 2qq3K1 GLU 242 HG2 -0.17 0.24 -0.11 -0.04 2.34 2.26 2qq3K1 GLU 242 HG3 -0.29 -0.02 -0.29 -0.04 2.34 1.70 2qq3K1 GLY 243 H 0.16 0.66 -0.08 -0.55 8.43 8.63 2qq3K1 GLY 243 HA2 0.10 -0.01 0.41 -0.51 4.01 4.00 2qq3K1 GLY 243 HA3 0.25 0.09 0.36 -0.51 4.01 4.20 2qq3K1 MET 244 H 0.02 0.57 -0.13 -0.55 8.47 8.38 2qq3K1 MET 244 HA 0.10 0.05 0.51 -0.75 4.52 4.43 2qq3K1 MET 244 HB2 0.02 0.09 0.11 -0.04 2.15 2.33 2qq3K1 MET 244 HB3 0.07 -0.05 0.05 -0.04 2.03 2.07 2qq3K1 MET 244 HG2 -0.05 -0.05 0.02 -0.04 2.63 2.51 2qq3K1 MET 244 HG3 -0.10 0.18 0.11 -0.04 2.56 2.71 2qq3K1 MET 244 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.01 2qq3K1 ALA 245 H 0.04 0.42 -0.23 -0.55 8.40 8.08 2qq3K1 ALA 245 HA 0.05 0.02 0.46 -0.75 4.34 4.10 2qq3K1 ALA 245 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 2qq3K1 ALA 246 H 0.01 0.68 -0.01 -0.55 8.40 8.53 2qq3K1 ALA 246 HA -0.01 -0.03 0.25 -0.75 4.34 3.80 2qq3K1 ALA 246 HB3 -0.04 0.09 -0.03 -0.04 1.41 1.39 2qq3K1 PHE 247 H 0.19 0.40 -0.34 -0.55 8.34 8.03 2qq3K1 PHE 247 HA 0.00 0.02 0.43 -0.75 4.62 4.31 2qq3K1 PHE 247 HB2 0.02 0.05 0.16 -0.04 3.15 3.34 2qq3K1 PHE 247 HB3 0.02 0.13 0.20 -0.04 3.06 3.37 2qq3K1 PHE 247 HD2 0.02 0.02 -0.01 -0.04 7.28 7.28 2qq3K1 PHE 247 HE2 0.02 -0.03 -0.01 -0.04 7.38 7.33 2qq3K1 PHE 247 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.26 2qq3K1 LEU 248 H 0.12 0.50 -0.13 -0.55 8.37 8.31 2qq3K1 LEU 248 HA -0.18 0.02 0.53 -0.75 4.35 3.97 2qq3K1 LEU 248 HB2 0.04 0.09 0.17 -0.04 1.64 1.89 2qq3K1 LEU 248 HB3 0.01 -0.09 0.09 -0.04 1.64 1.61 2qq3K1 LEU 248 HG 0.22 0.26 0.15 -0.04 1.64 2.23 2qq3K1 LEU 248 HD13 0.08 -0.04 -0.00 -0.04 0.93 0.93 2qq3K1 LEU 248 HD23 0.13 -0.03 0.01 -0.04 0.89 0.97 2qq3K1 GLU 249 H -0.02 0.57 -0.15 -0.55 8.60 8.45 2qq3K1 GLU 249 HA -0.04 0.09 0.66 -0.75 4.29 4.24 2qq3K1 GLU 249 HB2 -0.02 0.03 -0.02 -0.04 2.09 2.04 2qq3K1 GLU 249 HB3 -0.03 -0.06 0.10 -0.04 1.99 1.95 2qq3K1 GLU 249 HG2 -0.01 -0.05 -0.02 -0.04 2.34 2.21 2qq3K1 GLU 249 HG3 -0.01 -0.02 -0.12 -0.04 2.34 2.15 2qq3K1 LYS 250 H -0.12 0.26 -0.63 -0.55 8.42 7.37 2qq3K1 LYS 250 HA -0.10 0.05 0.31 -0.75 4.32 3.83 2qq3K1 LYS 250 HB2 -0.06 0.05 -0.07 -0.04 1.87 1.76 2qq3K1 LYS 250 HB3 -0.06 -0.09 0.17 -0.04 1.79 1.77 2qq3K1 LYS 250 HG2 -0.14 0.01 0.04 -0.04 1.46 1.32 2qq3K1 LYS 250 HG3 -0.12 0.11 -0.15 -0.04 1.46 1.27 2qq3K1 LYS 250 HD2 -0.06 -0.02 -0.04 -0.04 1.69 1.53 2qq3K1 LYS 250 HD3 -0.06 -0.06 0.01 -0.04 1.68 1.53 2qq3K1 LYS 250 HE2 -0.09 -0.01 0.02 -0.04 2.99 2.86 2qq3K1 LYS 250 HE3 -0.08 0.07 0.01 -0.04 2.99 2.95 2qq3K1 ARG 251 H -0.03 0.59 -0.05 -0.55 8.46 8.42 2qq3K1 ARG 251 HA -0.03 0.10 0.77 -0.75 4.34 4.43 2qq3K1 ARG 251 HB2 -0.03 -0.07 0.05 -0.04 1.90 1.81 2qq3K1 ARG 251 HB3 -0.03 0.14 -0.16 -0.04 1.80 1.70 2qq3K1 ARG 251 HG2 -0.03 0.02 -0.12 -0.04 1.67 1.49 2qq3K1 ARG 251 HG3 -0.04 -0.01 -0.40 -0.04 1.67 1.18 2qq3K1 ARG 251 HD2 -0.04 -0.01 -0.09 -0.04 3.22 3.05 2qq3K1 ARG 251 HD3 -0.03 0.05 -0.08 -0.04 3.22 3.11 2qq3K1 LYS 252 H -0.03 0.10 0.11 -0.55 8.42 8.04 2qq3K1 LYS 252 HA -0.03 0.13 0.57 -0.75 4.32 4.23 2qq3K1 LYS 252 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.86 2qq3K1 LYS 252 HB3 -0.04 -0.04 0.14 -0.04 1.79 1.80 2qq3K1 LYS 252 HG2 -0.06 0.19 -0.09 -0.04 1.46 1.46 2qq3K1 LYS 252 HG3 -0.02 0.00 0.06 -0.04 1.46 1.46 2qq3K1 LYS 252 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.61 2qq3K1 LYS 252 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 2qq3K1 LYS 252 HE2 -0.01 0.05 0.01 -0.04 2.99 3.00 2qq3K1 LYS 252 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2qq3K1 PRO 253 HA -0.23 0.04 0.39 -0.51 4.44 4.13 2qq3K1 PRO 253 HB2 -1.17 -0.07 -0.06 -0.04 2.28 0.93 2qq3K1 PRO 253 HB3 -0.24 0.07 0.08 -0.04 2.02 1.88 2qq3K1 PRO 253 HG2 -0.29 0.03 0.04 -0.04 2.03 1.77 2qq3K1 PRO 253 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 2qq3K1 PRO 253 HD2 -0.04 0.05 0.24 -0.04 3.68 3.88 2qq3K1 PRO 253 HD3 -0.03 0.24 0.23 -0.04 3.65 4.06 2qq3K1 ARG 254 H -0.37 0.12 0.01 -0.55 8.46 7.67 2qq3K1 ARG 254 HA -0.20 0.21 0.85 -0.75 4.34 4.45 2qq3K1 ARG 254 HB2 -0.12 0.05 -0.07 -0.04 1.90 1.72 2qq3K1 ARG 254 HB3 -0.10 -0.07 0.19 -0.04 1.80 1.78 2qq3K1 ARG 254 HG2 -0.05 0.02 -0.04 -0.04 1.67 1.56 2qq3K1 ARG 254 HG3 -0.06 0.06 0.06 -0.04 1.67 1.69 2qq3K1 ARG 254 HD2 -0.04 -0.05 -0.00 -0.04 3.22 3.09 2qq3K1 ARG 254 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.13 2qq3K1 PHE 255 H -0.22 0.24 0.01 -0.55 8.34 7.82 2qq3K1 PHE 255 HA -0.02 -0.01 0.60 -0.75 4.62 4.43 2qq3K1 PHE 255 HB2 -0.02 0.23 -0.00 -0.04 3.15 3.31 2qq3K1 PHE 255 HB3 -0.02 -0.19 0.10 -0.04 3.06 2.91 2qq3K1 PHE 255 HD2 -0.02 0.07 0.05 -0.04 7.28 7.34 2qq3K1 PHE 255 HE2 -0.03 0.08 0.07 -0.04 7.38 7.46 2qq3K1 PHE 255 HZ -0.02 0.03 0.04 -0.04 7.32 7.33 2qq3K1 GLN 256 H 0.15 -0.18 0.27 -0.55 8.47 8.16 2qq3K1 GLN 256 HA 0.06 0.32 0.91 -0.75 4.36 4.89 2qq3K1 GLN 256 HB2 0.04 -0.13 0.06 -0.04 2.15 2.08 2qq3K1 GLN 256 HB3 0.03 0.03 0.05 -0.04 2.02 2.09 2qq3K1 GLN 256 HG2 0.02 0.12 -0.04 -0.04 2.40 2.46 2qq3K1 GLN 256 HG3 0.02 0.05 -0.29 -0.04 2.39 2.14 2qq3K1 GLN 256 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2qq3K1 GLN 256 HE22 0.00 0.05 -0.03 -0.04 7.69 7.67 2qq3K1 GLY 257 H 0.06 -0.17 0.25 -0.55 8.43 8.02 2qq3K1 GLY 257 HA2 -0.01 -0.05 0.40 -0.51 4.01 3.84 2qq3K1 GLY 257 HA3 0.01 0.35 0.86 -0.51 4.01 4.72 2qq3K1 LYS 258 H 0.02 0.01 0.09 -0.55 8.42 7.99 2qq3K1 LYS 258 HA -0.01 0.31 0.59 -0.75 4.32 4.46 2qq3K1 LYS 258 HB2 0.00 0.05 0.11 -0.04 1.87 1.99 2qq3K1 LYS 258 HB3 0.00 0.22 -0.14 -0.04 1.79 1.83 2qq3K1 LYS 258 HG2 0.02 -0.02 -0.19 -0.04 1.46 1.23 2qq3K1 LYS 258 HG3 0.01 -0.13 0.07 -0.04 1.46 1.37 2qq3K1 LYS 258 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 2qq3K1 LYS 258 HD3 0.01 0.09 -0.05 -0.04 1.68 1.69 2qq3K1 LYS 258 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 2qq3K1 LYS 258 HE3 0.01 -0.06 0.01 -0.04 2.99 2.91