============================================================================= 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. PHE 3 1.000 2.721 -27.494 15.852 -99.200 -91.000 PHE 8 1.000 -9.890 -26.614 9.782 -99.200 -91.000 PHE 12 1.000 -13.441 -22.800 10.760 -99.200 -91.000 TYR 34 0.840 -8.933 10.491 5.491 -99.200 -91.000 PHE 50 1.000 -0.520 4.782 15.173 -99.200 -91.000 TYR 57 0.840 -11.501 -3.824 -5.002 -99.200 -91.000 PHE 62 1.000 -6.358 -5.465 -0.284 -99.200 -91.000 TRP 65 1.040 -2.553 -0.362 9.665 -99.200 -91.000 TRP6 65 1.020 -2.258 -0.453 12.003 -99.200 -91.000 TRP 77 1.040 7.757 4.962 8.268 -99.200 -91.000 TRP6 77 1.020 8.885 5.485 6.264 -99.200 -91.000 HIS 79 0.900 8.147 1.904 18.711 -99.200 -91.000 TYR 80 0.840 3.071 1.155 14.494 -99.200 -91.000 TYR 81 0.840 5.155 0.683 9.205 -99.200 -91.000 PHE 89 1.000 7.807 3.681 0.698 -99.200 -91.000 TRP 120 1.040 9.239 -2.423 -0.318 -99.200 -91.000 TRP6 120 1.020 9.971 -4.653 -0.088 -99.200 -91.000 PHE 123 1.000 -0.897 2.758 -7.517 -99.200 -91.000 HIS 145 0.900 14.486 -3.599 -17.922 -99.200 -91.000 TRP 152 1.040 10.621 -2.351 -7.440 -99.200 -91.000 TRP6 152 1.020 11.188 -0.067 -7.605 -99.200 -91.000 PHE 153 1.000 4.839 -5.175 -10.920 -99.200 -91.000 TYR 166 0.840 -12.094 2.898 -7.552 -99.200 -91.000 TRP 171 1.040 -2.763 -4.134 -10.976 -99.200 -91.000 TRP6 171 1.020 -3.346 -5.785 -12.558 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ksqA19 GLY 2 H -0.09 0.18 0.06 -0.55 8.43 8.04 2ksqA19 GLY 2 HA2 -0.10 0.04 0.21 -0.51 4.01 3.65 2ksqA19 GLY 2 HA3 -0.15 0.01 0.20 -0.51 4.01 3.56 2ksqA19 LEU 3 H -0.33 0.20 0.11 -0.55 8.37 7.80 2ksqA19 LEU 3 HA -0.10 0.11 0.42 -0.75 4.35 4.03 2ksqA19 LEU 3 HB2 -0.39 -0.03 0.17 -0.04 1.64 1.35 2ksqA19 LEU 3 HB3 -0.09 0.07 -0.01 -0.04 1.64 1.57 2ksqA19 LEU 3 HG -0.08 0.04 0.05 -0.04 1.64 1.61 2ksqA19 LEU 3 HD13 -0.15 -0.01 0.04 -0.04 0.93 0.78 2ksqA19 LEU 3 HD23 -0.07 0.02 0.02 -0.04 0.89 0.82 2ksqA19 PHE 4 H -0.70 0.13 -0.05 -0.55 8.34 7.16 2ksqA19 PHE 4 HA -0.00 0.09 0.36 -0.75 4.62 4.31 2ksqA19 PHE 4 HB2 -0.00 0.01 -0.03 -0.04 3.15 3.09 2ksqA19 PHE 4 HB3 0.00 0.07 0.04 -0.04 3.06 3.14 2ksqA19 PHE 4 HD2 -0.00 0.01 0.01 -0.04 7.28 7.26 2ksqA19 PHE 4 HE2 -0.00 0.04 0.02 -0.04 7.38 7.39 2ksqA19 PHE 4 HZ -0.00 0.04 0.02 -0.04 7.32 7.33 2ksqA19 ALA 5 H 0.05 0.10 -0.48 -0.55 8.40 7.52 2ksqA19 ALA 5 HA 0.07 0.06 0.34 -0.75 4.34 4.05 2ksqA19 ALA 5 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 2ksqA19 SER 6 H -0.01 0.34 -0.04 -0.55 8.46 8.20 2ksqA19 SER 6 HA 0.01 0.05 0.41 -0.75 4.49 4.21 2ksqA19 SER 6 HB2 -0.02 0.08 0.12 -0.04 3.95 4.10 2ksqA19 SER 6 HB3 -0.02 0.01 0.05 -0.04 3.93 3.93 2ksqA19 LYS 7 H 0.05 0.35 -0.32 -0.55 8.42 7.95 2ksqA19 LYS 7 HA 0.02 0.09 0.55 -0.75 4.32 4.23 2ksqA19 LYS 7 HB2 0.10 0.00 0.17 -0.04 1.87 2.10 2ksqA19 LYS 7 HB3 0.05 0.01 -0.00 -0.04 1.79 1.81 2ksqA19 LYS 7 HG2 0.03 0.00 -0.02 -0.04 1.46 1.43 2ksqA19 LYS 7 HG3 0.07 -0.06 -0.07 -0.04 1.46 1.36 2ksqA19 LYS 7 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 2ksqA19 LYS 7 HD3 0.02 0.02 0.02 -0.04 1.68 1.71 2ksqA19 LYS 7 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 2ksqA19 LYS 7 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2ksqA19 LEU 8 H 0.09 0.88 0.18 -0.55 8.37 8.97 2ksqA19 LEU 8 HA 0.04 0.06 0.49 -0.75 4.35 4.19 2ksqA19 LEU 8 HB2 0.10 0.10 0.12 -0.04 1.64 1.92 2ksqA19 LEU 8 HB3 0.07 -0.01 0.01 -0.04 1.64 1.67 2ksqA19 LEU 8 HG 0.02 0.02 0.05 -0.04 1.64 1.69 2ksqA19 LEU 8 HD13 0.06 0.05 0.04 -0.04 0.93 1.03 2ksqA19 LEU 8 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.82 2ksqA19 PHE 9 H 0.16 0.51 -0.19 -0.55 8.34 8.26 2ksqA19 PHE 9 HA -0.02 0.05 0.53 -0.75 4.62 4.43 2ksqA19 PHE 9 HB2 -0.05 0.03 0.11 -0.04 3.15 3.21 2ksqA19 PHE 9 HB3 -0.14 -0.00 0.04 -0.04 3.06 2.92 2ksqA19 PHE 9 HD2 -0.22 0.01 -0.06 -0.04 7.28 6.97 2ksqA19 PHE 9 HE2 0.02 0.00 -0.04 -0.04 7.38 7.32 2ksqA19 PHE 9 HZ 0.17 0.01 -0.04 -0.04 7.32 7.42 2ksqA19 SER 10 H 0.00 0.33 -0.34 -0.55 8.46 7.91 2ksqA19 SER 10 HA -0.25 0.00 0.36 -0.75 4.49 3.85 2ksqA19 SER 10 HB2 -0.05 0.16 0.22 -0.04 3.95 4.24 2ksqA19 SER 10 HB3 -0.02 0.15 0.17 -0.04 3.93 4.19 2ksqA19 ASN 11 H -0.04 0.29 -0.35 -0.55 8.53 7.88 2ksqA19 ASN 11 HA -0.01 0.02 0.42 -0.75 4.76 4.43 2ksqA19 ASN 11 HB2 -0.02 0.10 0.06 -0.04 2.88 2.98 2ksqA19 ASN 11 HB3 -0.01 -0.00 0.10 -0.04 2.79 2.83 2ksqA19 ASN 11 HD21 -0.01 0.01 0.03 -0.04 7.03 7.03 2ksqA19 ASN 11 HD22 -0.01 -0.05 0.03 -0.04 7.74 7.67 2ksqA19 LEU 12 H -0.15 0.30 -0.32 -0.55 8.37 7.65 2ksqA19 LEU 12 HA -0.06 0.06 0.48 -0.75 4.35 4.07 2ksqA19 LEU 12 HB2 -0.22 0.05 0.18 -0.04 1.64 1.61 2ksqA19 LEU 12 HB3 -0.39 -0.00 0.01 -0.04 1.64 1.21 2ksqA19 LEU 12 HG -0.01 -0.04 0.05 -0.04 1.64 1.60 2ksqA19 LEU 12 HD13 -0.02 -0.00 0.10 -0.04 0.93 0.96 2ksqA19 LEU 12 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 2ksqA19 PHE 13 H -0.04 0.39 -0.52 -0.55 8.34 7.61 2ksqA19 PHE 13 HA -0.19 0.03 0.48 -0.75 4.62 4.18 2ksqA19 PHE 13 HB2 -0.15 0.21 0.18 -0.04 3.15 3.35 2ksqA19 PHE 13 HB3 -0.07 -0.04 -0.03 -0.04 3.06 2.88 2ksqA19 PHE 13 HD2 -0.20 0.02 -0.05 -0.04 7.28 7.01 2ksqA19 PHE 13 HE2 0.18 -0.03 -0.02 -0.04 7.38 7.47 2ksqA19 PHE 13 HZ 0.15 -0.04 -0.01 -0.04 7.32 7.37 2ksqA19 GLY 14 H 0.03 0.23 -0.34 -0.55 8.43 7.80 2ksqA19 GLY 14 HA2 -0.01 0.04 0.18 -0.51 4.01 3.71 2ksqA19 GLY 14 HA3 -0.01 0.14 0.81 -0.51 4.01 4.44 2ksqA19 ASN 15 H 0.01 0.43 0.21 -0.55 8.53 8.62 2ksqA19 ASN 15 HA 0.02 0.02 0.57 -0.75 4.76 4.61 2ksqA19 ASN 15 HB2 0.00 0.21 0.37 -0.04 2.88 3.42 2ksqA19 ASN 15 HB3 0.00 -0.00 0.26 -0.04 2.79 3.00 2ksqA19 ASN 15 HD21 0.01 -0.09 0.03 -0.04 7.03 6.93 2ksqA19 ASN 15 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 2ksqA19 LYS 16 H 0.02 0.30 0.24 -0.55 8.42 8.43 2ksqA19 LYS 16 HA 0.04 0.19 0.87 -0.75 4.32 4.67 2ksqA19 LYS 16 HB2 0.04 0.12 0.25 -0.04 1.87 2.25 2ksqA19 LYS 16 HB3 0.03 -0.00 -0.07 -0.04 1.79 1.70 2ksqA19 LYS 16 HG2 0.01 -0.03 0.07 -0.04 1.46 1.47 2ksqA19 LYS 16 HG3 0.02 0.29 0.11 -0.04 1.46 1.84 2ksqA19 LYS 16 HD2 0.03 -0.06 -0.05 -0.04 1.69 1.57 2ksqA19 LYS 16 HD3 0.04 0.05 0.22 -0.04 1.68 1.95 2ksqA19 LYS 16 HE2 0.02 -0.07 0.01 -0.04 2.99 2.91 2ksqA19 LYS 16 HE3 0.01 0.01 0.05 -0.04 2.99 3.02 2ksqA19 GLU 17 H 0.02 0.26 -0.16 -0.55 8.60 8.17 2ksqA19 GLU 17 HA 0.06 -0.09 0.96 -0.75 4.29 4.47 2ksqA19 GLU 17 HB2 0.01 -0.02 0.10 -0.04 2.09 2.13 2ksqA19 GLU 17 HB3 0.02 0.10 0.06 -0.04 1.99 2.13 2ksqA19 GLU 17 HG2 0.04 0.00 -0.02 -0.04 2.34 2.32 2ksqA19 GLU 17 HG3 0.04 0.23 -0.28 -0.04 2.34 2.29 2ksqA19 MET 18 H -0.06 0.23 0.05 -0.55 8.47 8.15 2ksqA19 MET 18 HA -0.17 0.21 0.97 -0.75 4.52 4.78 2ksqA19 MET 18 HB2 -0.82 -0.05 -0.02 -0.04 2.15 1.22 2ksqA19 MET 18 HB3 -0.69 0.03 -0.08 -0.04 2.03 1.25 2ksqA19 MET 18 HG2 -0.10 -0.01 -0.06 -0.04 2.63 2.41 2ksqA19 MET 18 HG3 -0.14 0.07 0.00 -0.04 2.56 2.45 2ksqA19 MET 18 HE3 0.02 0.02 -0.06 -0.04 2.10 2.04 2ksqA19 ARG 19 H -0.21 0.19 0.25 -0.55 8.46 8.14 2ksqA19 ARG 19 HA -0.11 0.16 1.00 -0.75 4.34 4.64 2ksqA19 ARG 19 HB2 -0.18 0.07 0.32 -0.04 1.90 2.07 2ksqA19 ARG 19 HB3 -0.24 -0.06 -0.00 -0.04 1.80 1.46 2ksqA19 ARG 19 HG2 -0.15 0.03 -0.09 -0.04 1.67 1.43 2ksqA19 ARG 19 HG3 -0.05 -0.00 -0.02 -0.04 1.67 1.56 2ksqA19 ARG 19 HD2 -0.04 0.00 -0.12 -0.04 3.22 3.02 2ksqA19 ARG 19 HD3 -0.10 -0.15 -0.08 -0.04 3.22 2.84 2ksqA19 ILE 20 H -0.07 0.66 0.49 -0.55 8.25 8.79 2ksqA19 ILE 20 HA -0.17 0.33 1.15 -0.75 4.18 4.74 2ksqA19 ILE 20 HB 0.01 -0.03 -0.16 -0.04 1.89 1.67 2ksqA19 ILE 20 HG12 -0.30 -0.05 -0.29 -0.04 1.49 0.81 2ksqA19 ILE 20 HG13 0.05 -0.04 -0.20 -0.04 1.21 0.99 2ksqA19 ILE 20 HG23 -0.00 0.02 0.00 -0.04 0.93 0.91 2ksqA19 ILE 20 HD13 -0.41 0.04 -0.23 -0.04 0.88 0.23 2ksqA19 LEU 21 H -0.15 0.57 0.48 -0.55 8.37 8.72 2ksqA19 LEU 21 HA -0.11 0.05 1.09 -0.75 4.35 4.62 2ksqA19 LEU 21 HB2 -0.41 -0.02 -0.04 -0.04 1.64 1.12 2ksqA19 LEU 21 HB3 -0.41 0.02 -0.06 -0.04 1.64 1.15 2ksqA19 LEU 21 HG -0.63 0.03 0.10 -0.04 1.64 1.10 2ksqA19 LEU 21 HD13 -0.73 -0.04 -0.12 -0.04 0.93 0.00 2ksqA19 LEU 21 HD23 -1.85 0.00 -0.02 -0.04 0.89 -1.02 2ksqA19 MET 22 H -0.07 0.89 0.37 -0.55 8.47 9.11 2ksqA19 MET 22 HA -0.13 0.47 1.16 -0.75 4.52 5.26 2ksqA19 MET 22 HB2 -0.03 -0.04 0.06 -0.04 2.15 2.11 2ksqA19 MET 22 HB3 -0.06 -0.10 0.04 -0.04 2.03 1.87 2ksqA19 MET 22 HG2 -0.03 0.09 -0.15 -0.04 2.63 2.50 2ksqA19 MET 22 HG3 -0.02 -0.05 -0.32 -0.04 2.56 2.12 2ksqA19 MET 22 HE3 -0.05 -0.03 -0.08 -0.04 2.10 1.90 2ksqA19 VAL 23 H -0.46 0.50 0.27 -0.55 8.24 8.00 2ksqA19 VAL 23 HA -0.21 0.19 0.78 -0.75 4.13 4.13 2ksqA19 VAL 23 HB -1.56 -0.01 0.06 -0.04 2.12 0.57 2ksqA19 VAL 23 HG13 -0.62 0.01 -0.18 -0.04 0.97 0.15 2ksqA19 VAL 23 HG23 -1.01 0.01 -0.17 -0.04 0.95 -0.26 2ksqA19 GLY 24 H 0.19 0.30 0.12 -0.55 8.43 8.49 2ksqA19 GLY 24 HA2 0.37 0.12 0.30 -0.51 4.01 4.30 2ksqA19 GLY 24 HA3 0.05 0.05 0.84 -0.51 4.01 4.44 2ksqA19 LEU 25 H 0.18 0.22 0.24 -0.55 8.37 8.46 2ksqA19 LEU 25 HA 0.16 0.35 0.73 -0.75 4.35 4.84 2ksqA19 LEU 25 HB2 0.13 0.04 0.19 -0.04 1.64 1.96 2ksqA19 LEU 25 HB3 0.10 -0.18 0.09 -0.04 1.64 1.61 2ksqA19 LEU 25 HG 0.11 0.08 0.01 -0.04 1.64 1.80 2ksqA19 LEU 25 HD13 0.20 0.04 -0.25 -0.04 0.93 0.88 2ksqA19 LEU 25 HD23 0.09 -0.01 0.00 -0.04 0.89 0.94 2ksqA19 ASP 26 H 0.08 0.28 0.06 -0.55 8.40 8.27 2ksqA19 ASP 26 HA 0.08 0.05 0.60 -0.75 4.63 4.61 2ksqA19 ASP 26 HB2 0.05 0.02 0.08 -0.04 2.71 2.82 2ksqA19 ASP 26 HB3 0.04 0.11 0.09 -0.04 2.70 2.90 2ksqA19 GLY 27 H 0.08 -0.03 -0.48 -0.55 8.43 7.45 2ksqA19 GLY 27 HA2 0.05 0.28 0.83 -0.51 4.01 4.66 2ksqA19 GLY 27 HA3 0.05 0.07 0.22 -0.51 4.01 3.85 2ksqA19 ALA 28 H 0.08 0.13 -0.14 -0.55 8.40 7.92 2ksqA19 ALA 28 HA 0.08 0.04 0.37 -0.75 4.34 4.07 2ksqA19 ALA 28 HB3 0.09 -0.04 -0.03 -0.04 1.41 1.39 2ksqA19 GLY 29 H 0.06 0.01 -0.08 -0.55 8.43 7.87 2ksqA19 GLY 29 HA2 0.04 0.05 0.16 -0.51 4.01 3.76 2ksqA19 GLY 29 HA3 0.04 0.27 0.89 -0.51 4.01 4.70 2ksqA19 LYS 30 H 0.04 0.05 0.07 -0.55 8.42 8.02 2ksqA19 LYS 30 HA -0.01 0.13 0.34 -0.75 4.32 4.02 2ksqA19 LYS 30 HB2 0.03 -0.04 0.04 -0.04 1.87 1.86 2ksqA19 LYS 30 HB3 -0.01 0.13 -0.09 -0.04 1.79 1.78 2ksqA19 LYS 30 HG2 -0.03 0.08 -0.07 -0.04 1.46 1.40 2ksqA19 LYS 30 HG3 0.01 -0.14 -0.05 -0.04 1.46 1.24 2ksqA19 LYS 30 HD2 -0.03 0.28 -0.47 -0.04 1.69 1.43 2ksqA19 LYS 30 HD3 -0.14 0.04 -0.40 -0.04 1.68 1.13 2ksqA19 LYS 30 HE2 0.07 -0.06 -0.08 -0.04 2.99 2.88 2ksqA19 LYS 30 HE3 0.08 0.08 -0.12 -0.04 2.99 2.99 2ksqA19 THR 31 H 0.02 0.01 -0.22 -0.55 8.28 7.54 2ksqA19 THR 31 HA -0.12 0.20 0.40 -0.75 4.39 4.11 2ksqA19 THR 31 HB 0.10 0.00 -0.11 -0.04 4.32 4.28 2ksqA19 THR 31 HG23 0.07 0.05 -0.01 -0.04 1.22 1.29 2ksqA19 THR 32 H 0.04 -0.05 -0.39 -0.55 8.28 7.34 2ksqA19 THR 32 HA 0.12 0.15 0.34 -0.75 4.39 4.25 2ksqA19 THR 32 HB 0.03 0.04 0.06 -0.04 4.32 4.41 2ksqA19 THR 32 HG23 0.04 0.01 -0.07 -0.04 1.22 1.16 2ksqA19 VAL 33 H -0.01 0.45 -0.18 -0.55 8.24 7.96 2ksqA19 VAL 33 HA -0.05 0.05 0.41 -0.75 4.13 3.78 2ksqA19 VAL 33 HB -0.07 0.08 0.03 -0.04 2.12 2.11 2ksqA19 VAL 33 HG13 -0.16 0.01 -0.16 -0.04 0.97 0.61 2ksqA19 VAL 33 HG23 -0.03 0.02 -0.06 -0.04 0.95 0.84 2ksqA19 LEU 34 H -0.08 0.46 -0.14 -0.55 8.37 8.07 2ksqA19 LEU 34 HA -0.11 0.02 0.28 -0.75 4.35 3.79 2ksqA19 LEU 34 HB2 -0.13 0.04 0.08 -0.04 1.64 1.59 2ksqA19 LEU 34 HB3 -0.31 0.03 0.06 -0.04 1.64 1.38 2ksqA19 LEU 34 HG -0.14 -0.04 -0.00 -0.04 1.64 1.41 2ksqA19 LEU 34 HD13 -0.11 -0.00 -0.08 -0.04 0.93 0.70 2ksqA19 LEU 34 HD23 -0.47 0.01 -0.23 -0.04 0.89 0.16 2ksqA19 TYR 35 H -0.04 0.32 -0.55 -0.55 8.29 7.46 2ksqA19 TYR 35 HA -0.02 0.10 0.50 -0.75 4.56 4.38 2ksqA19 TYR 35 HB2 -0.02 0.10 0.09 -0.04 3.06 3.19 2ksqA19 TYR 35 HB3 -0.02 0.03 -0.02 -0.04 2.98 2.94 2ksqA19 TYR 35 HD2 -0.01 0.01 -0.06 -0.04 7.15 7.04 2ksqA19 TYR 35 HE2 -0.02 -0.04 -0.05 -0.04 6.85 6.70 2ksqA19 LYS 36 H 0.05 0.30 -0.20 -0.55 8.42 8.01 2ksqA19 LYS 36 HA 0.03 0.10 0.33 -0.75 4.32 4.02 2ksqA19 LYS 36 HB2 0.01 0.05 -0.03 -0.04 1.87 1.86 2ksqA19 LYS 36 HB3 -0.05 -0.02 0.15 -0.04 1.79 1.82 2ksqA19 LYS 36 HG2 -0.05 -0.04 -0.15 -0.04 1.46 1.18 2ksqA19 LYS 36 HG3 -0.09 -0.02 -0.31 -0.04 1.46 1.00 2ksqA19 LYS 36 HD2 0.01 -0.11 -0.49 -0.04 1.69 1.06 2ksqA19 LYS 36 HD3 0.01 0.04 -0.34 -0.04 1.68 1.35 2ksqA19 LYS 36 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.87 2ksqA19 LYS 36 HE3 0.04 -0.10 -0.24 -0.04 2.99 2.64 2ksqA19 LEU 37 H -0.08 0.68 -0.06 -0.55 8.37 8.37 2ksqA19 LEU 37 HA -0.19 0.05 0.40 -0.75 4.35 3.86 2ksqA19 LEU 37 HB2 -0.18 -0.05 -0.02 -0.04 1.64 1.34 2ksqA19 LEU 37 HB3 -0.11 0.08 -0.10 -0.04 1.64 1.48 2ksqA19 LEU 37 HG -0.22 -0.03 -0.13 -0.04 1.64 1.23 2ksqA19 LEU 37 HD13 -0.10 0.02 -0.13 -0.04 0.93 0.68 2ksqA19 LEU 37 HD23 -0.44 -0.01 -0.17 -0.04 0.89 0.23 2ksqA19 LYS 38 H -0.01 0.16 -0.49 -0.55 8.42 7.53 2ksqA19 LYS 38 HA 0.02 0.12 0.67 -0.75 4.32 4.37 2ksqA19 LYS 38 HB2 -0.01 -0.05 -0.00 -0.04 1.87 1.77 2ksqA19 LYS 38 HB3 0.03 0.06 0.15 -0.04 1.79 2.00 2ksqA19 LYS 38 HG2 0.02 -0.08 -0.05 -0.04 1.46 1.31 2ksqA19 LYS 38 HG3 0.05 0.01 -0.22 -0.04 1.46 1.26 2ksqA19 LYS 38 HD2 0.02 -0.05 0.11 -0.04 1.69 1.74 2ksqA19 LYS 38 HD3 0.01 -0.01 -0.24 -0.04 1.68 1.40 2ksqA19 LYS 38 HE2 0.02 0.17 0.20 -0.04 2.99 3.34 2ksqA19 LYS 38 HE3 0.02 -0.10 0.06 -0.04 2.99 2.93 2ksqA19 LEU 39 H 0.06 0.50 -0.05 -0.55 8.37 8.33 2ksqA19 LEU 39 HA 0.04 0.17 0.89 -0.75 4.35 4.70 2ksqA19 LEU 39 HB2 0.09 -0.05 0.11 -0.04 1.64 1.75 2ksqA19 LEU 39 HB3 0.04 0.01 0.10 -0.04 1.64 1.75 2ksqA19 LEU 39 HG 0.01 -0.01 0.14 -0.04 1.64 1.75 2ksqA19 LEU 39 HD13 0.02 -0.01 0.02 -0.04 0.93 0.93 2ksqA19 LEU 39 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 2ksqA19 GLY 40 H 0.03 0.33 -0.09 -0.55 8.43 8.16 2ksqA19 GLY 40 HA2 0.06 0.06 0.38 -0.51 4.01 4.00 2ksqA19 GLY 40 HA3 0.06 0.05 0.49 -0.51 4.01 4.09 2ksqA19 GLU 41 H 0.03 0.13 -0.42 -0.55 8.60 7.79 2ksqA19 GLU 41 HA 0.02 0.15 0.80 -0.75 4.29 4.50 2ksqA19 GLU 41 HB2 0.00 -0.02 -0.11 -0.04 2.09 1.92 2ksqA19 GLU 41 HB3 0.00 0.00 -0.01 -0.04 1.99 1.95 2ksqA19 GLU 41 HG2 0.02 0.14 -0.13 -0.04 2.34 2.33 2ksqA19 GLU 41 HG3 0.02 0.11 -0.36 -0.04 2.34 2.06 2ksqA19 VAL 42 H 0.01 0.18 0.11 -0.55 8.24 7.99 2ksqA19 VAL 42 HA 0.02 0.04 0.55 -0.75 4.13 3.99 2ksqA19 VAL 42 HB 0.01 0.01 0.14 -0.04 2.12 2.24 2ksqA19 VAL 42 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.85 2ksqA19 VAL 42 HG23 0.01 -0.05 -0.03 -0.04 0.95 0.84 2ksqA19 ILE 43 H 0.01 0.13 0.15 -0.55 8.25 7.99 2ksqA19 ILE 43 HA -0.03 0.22 0.82 -0.75 4.18 4.43 2ksqA19 ILE 43 HB -0.15 0.05 -0.04 -0.04 1.89 1.71 2ksqA19 ILE 43 HG12 -0.28 0.03 -0.09 -0.04 1.49 1.11 2ksqA19 ILE 43 HG13 -0.07 0.18 -0.24 -0.04 1.21 1.04 2ksqA19 ILE 43 HG23 -0.08 0.02 -0.05 -0.04 0.93 0.77 2ksqA19 ILE 43 HD13 -0.16 -0.01 -0.09 -0.04 0.88 0.57 2ksqA19 THR 44 H -0.05 0.17 0.10 -0.55 8.28 7.95 2ksqA19 THR 44 HA -0.00 0.03 0.59 -0.75 4.39 4.24 2ksqA19 THR 44 HB -0.01 0.05 0.04 -0.04 4.32 4.36 2ksqA19 THR 44 HG23 -0.02 -0.00 0.02 -0.04 1.22 1.18 2ksqA19 THR 45 H 0.02 0.10 0.18 -0.55 8.28 8.03 2ksqA19 THR 45 HA 0.04 0.23 0.74 -0.75 4.39 4.65 2ksqA19 THR 45 HB 0.15 0.07 -0.18 -0.04 4.32 4.32 2ksqA19 THR 45 HG23 0.06 -0.01 -0.05 -0.04 1.22 1.17 2ksqA19 ILE 46 H 0.07 0.20 0.10 -0.55 8.25 8.08 2ksqA19 ILE 46 HA 0.03 0.19 0.75 -0.75 4.18 4.40 2ksqA19 ILE 46 HB 0.02 0.06 -0.18 -0.04 1.89 1.74 2ksqA19 ILE 46 HG12 0.02 0.12 -0.12 -0.04 1.49 1.47 2ksqA19 ILE 46 HG13 0.01 -0.01 0.07 -0.04 1.21 1.24 2ksqA19 ILE 46 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.83 2ksqA19 ILE 46 HD13 0.01 -0.00 -0.04 -0.04 0.88 0.80 2ksqA19 PRO 47 HA 0.04 -0.06 0.41 -0.51 4.44 4.32 2ksqA19 PRO 47 HB2 0.02 0.04 0.07 -0.04 2.28 2.37 2ksqA19 PRO 47 HB3 0.03 -0.00 0.09 -0.04 2.02 2.10 2ksqA19 PRO 47 HG2 0.02 0.06 0.09 -0.04 2.03 2.16 2ksqA19 PRO 47 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 2ksqA19 PRO 47 HD2 0.02 0.14 0.17 -0.04 3.68 3.97 2ksqA19 PRO 47 HD3 0.02 0.16 0.18 -0.04 3.65 3.97 2ksqA19 THR 48 H 0.05 0.03 0.20 -0.55 8.28 8.01 2ksqA19 THR 48 HA 0.03 0.16 0.58 -0.75 4.39 4.40 2ksqA19 THR 48 HB 0.05 0.07 0.04 -0.04 4.32 4.43 2ksqA19 THR 48 HG23 0.09 -0.04 -0.01 -0.04 1.22 1.22 2ksqA19 ILE 49 H 0.01 0.27 0.09 -0.55 8.25 8.07 2ksqA19 ILE 49 HA 0.03 0.09 0.73 -0.75 4.18 4.27 2ksqA19 ILE 49 HB 0.01 0.02 0.05 -0.04 1.89 1.92 2ksqA19 ILE 49 HG12 0.00 0.02 0.05 -0.04 1.49 1.52 2ksqA19 ILE 49 HG13 0.01 0.03 0.10 -0.04 1.21 1.31 2ksqA19 ILE 49 HG23 -0.01 0.02 0.09 -0.04 0.93 0.99 2ksqA19 ILE 49 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.81 2ksqA19 GLY 50 H 0.08 0.27 -0.47 -0.55 8.43 7.77 2ksqA19 GLY 50 HA2 0.15 0.07 0.30 -0.51 4.01 4.02 2ksqA19 GLY 50 HA3 -0.02 0.12 0.56 -0.51 4.01 4.16 2ksqA19 PHE 51 H -0.37 0.27 0.15 -0.55 8.34 7.83 2ksqA19 PHE 51 HA 0.20 0.24 0.84 -0.75 4.62 5.15 2ksqA19 PHE 51 HB2 0.45 -0.03 -0.11 -0.04 3.15 3.41 2ksqA19 PHE 51 HB3 0.47 0.05 -0.19 -0.04 3.06 3.34 2ksqA19 PHE 51 HD2 0.18 -0.05 -0.23 -0.04 7.28 7.15 2ksqA19 PHE 51 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.31 2ksqA19 PHE 51 HZ -0.02 0.03 -0.02 -0.04 7.32 7.27 2ksqA19 ASN 52 H 0.27 0.21 -0.01 -0.55 8.53 8.45 2ksqA19 ASN 52 HA -0.04 0.12 0.76 -0.75 4.76 4.85 2ksqA19 ASN 52 HB2 -0.01 0.01 0.06 -0.04 2.88 2.90 2ksqA19 ASN 52 HB3 -0.09 0.08 0.00 -0.04 2.79 2.74 2ksqA19 ASN 52 HD21 -0.04 0.06 0.03 -0.04 7.03 7.03 2ksqA19 ASN 52 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.66 2ksqA19 VAL 53 H -0.22 0.15 0.11 -0.55 8.24 7.73 2ksqA19 VAL 53 HA -0.55 0.14 0.66 -0.75 4.13 3.63 2ksqA19 VAL 53 HB -0.63 0.02 -0.03 -0.04 2.12 1.45 2ksqA19 VAL 53 HG13 -1.05 -0.00 -0.15 -0.04 0.97 -0.28 2ksqA19 VAL 53 HG23 -2.03 0.00 -0.08 -0.04 0.95 -1.19 2ksqA19 GLU 54 H -0.26 0.18 0.06 -0.55 8.60 8.03 2ksqA19 GLU 54 HA -0.11 0.12 0.79 -0.75 4.29 4.33 2ksqA19 GLU 54 HB2 -0.15 0.04 -0.17 -0.04 2.09 1.76 2ksqA19 GLU 54 HB3 -0.07 -0.07 0.09 -0.04 1.99 1.90 2ksqA19 GLU 54 HG2 -0.09 0.07 -0.08 -0.04 2.34 2.20 2ksqA19 GLU 54 HG3 -0.04 0.05 -0.08 -0.04 2.34 2.24 2ksqA19 CYS 55 H -0.05 0.17 0.09 -0.55 8.50 8.16 2ksqA19 CYS 55 HA 0.02 0.13 0.73 -0.75 4.58 4.70 2ksqA19 CYS 55 HB2 0.02 0.05 -0.03 -0.04 2.97 2.96 2ksqA19 CYS 55 HB3 -0.01 -0.02 0.02 -0.04 2.97 2.91 2ksqA19 VAL 56 H 0.08 0.68 0.31 -0.55 8.24 8.76 2ksqA19 VAL 56 HA 0.05 0.16 0.98 -0.75 4.13 4.57 2ksqA19 VAL 56 HB 0.09 0.09 0.10 -0.04 2.12 2.36 2ksqA19 VAL 56 HG13 0.04 -0.02 -0.20 -0.04 0.97 0.75 2ksqA19 VAL 56 HG23 0.01 -0.03 -0.30 -0.04 0.95 0.59 2ksqA19 GLN 57 H 0.06 0.21 0.19 -0.55 8.47 8.38 2ksqA19 GLN 57 HA 0.10 0.34 1.13 -0.75 4.36 5.18 2ksqA19 GLN 57 HB2 0.04 -0.00 -0.01 -0.04 2.15 2.14 2ksqA19 GLN 57 HB3 0.03 -0.02 0.13 -0.04 2.02 2.12 2ksqA19 GLN 57 HG2 0.01 -0.05 -0.08 -0.04 2.40 2.24 2ksqA19 GLN 57 HG3 0.02 -0.09 -0.19 -0.04 2.39 2.09 2ksqA19 GLN 57 HE21 0.01 -0.24 -0.27 -0.04 6.97 6.43 2ksqA19 GLN 57 HE22 0.03 0.17 -0.32 -0.04 7.69 7.53 2ksqA19 TYR 58 H 0.11 0.86 0.28 -0.55 8.29 8.99 2ksqA19 TYR 58 HA -0.07 0.08 0.76 -0.75 4.56 4.58 2ksqA19 TYR 58 HB2 -0.18 0.08 -0.28 -0.04 3.06 2.63 2ksqA19 TYR 58 HB3 -0.39 -0.01 -0.02 -0.04 2.98 2.53 2ksqA19 TYR 58 HD2 -0.15 0.07 -0.15 -0.04 7.15 6.88 2ksqA19 TYR 58 HE2 -0.06 -0.01 -0.05 -0.04 6.85 6.68 2ksqA19 CYS 59 H -0.49 0.19 0.13 -0.55 8.50 7.78 2ksqA19 CYS 59 HA -0.22 0.05 0.34 -0.75 4.58 3.99 2ksqA19 CYS 59 HB2 -0.21 -0.05 -0.13 -0.04 2.97 2.54 2ksqA19 CYS 59 HB3 0.01 0.14 0.16 -0.04 2.97 3.24 2ksqA19 ASN 60 H -0.07 0.04 -0.20 -0.55 8.53 7.74 2ksqA19 ASN 60 HA -0.01 -0.01 0.26 -0.75 4.76 4.24 2ksqA19 ASN 60 HB2 -0.03 -0.10 -0.35 -0.04 2.88 2.36 2ksqA19 ASN 60 HB3 0.00 0.14 0.20 -0.04 2.79 3.09 2ksqA19 ASN 60 HD21 0.01 0.05 0.21 -0.04 7.03 7.26 2ksqA19 ASN 60 HD22 -0.00 -0.01 0.07 -0.04 7.74 7.75 2ksqA19 ILE 61 H 0.05 0.33 -0.73 -0.55 8.25 7.35 2ksqA19 ILE 61 HA 0.10 0.47 0.91 -0.75 4.18 4.91 2ksqA19 ILE 61 HB 0.28 0.02 0.03 -0.04 1.89 2.18 2ksqA19 ILE 61 HG12 0.13 -0.01 -0.09 -0.04 1.49 1.47 2ksqA19 ILE 61 HG13 0.09 0.12 -0.18 -0.04 1.21 1.20 2ksqA19 ILE 61 HG23 0.29 -0.03 -0.28 -0.04 0.93 0.87 2ksqA19 ILE 61 HD13 0.20 -0.03 0.00 -0.04 0.88 1.01 2ksqA19 SER 62 H 0.14 0.41 0.33 -0.55 8.46 8.80 2ksqA19 SER 62 HA 0.14 0.21 1.01 -0.75 4.49 5.10 2ksqA19 SER 62 HB2 0.07 -0.05 0.31 -0.04 3.95 4.23 2ksqA19 SER 62 HB3 0.08 -0.02 0.04 -0.04 3.93 3.98 2ksqA19 PHE 63 H 0.34 0.48 0.25 -0.55 8.34 8.86 2ksqA19 PHE 63 HA 0.02 0.21 0.74 -0.75 4.62 4.84 2ksqA19 PHE 63 HB2 0.02 0.04 0.08 -0.04 3.15 3.25 2ksqA19 PHE 63 HB3 -0.01 -0.05 -0.10 -0.04 3.06 2.86 2ksqA19 PHE 63 HD2 -0.00 -0.07 -0.20 -0.04 7.28 6.97 2ksqA19 PHE 63 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 2ksqA19 PHE 63 HZ 0.01 -0.06 -0.11 -0.04 7.32 7.13 2ksqA19 THR 64 H -0.01 0.44 0.40 -0.55 8.28 8.56 2ksqA19 THR 64 HA 0.09 0.38 1.13 -0.75 4.39 5.24 2ksqA19 THR 64 HB 0.13 0.02 0.01 -0.04 4.32 4.44 2ksqA19 THR 64 HG23 0.12 0.03 0.25 -0.04 1.22 1.58 2ksqA19 VAL 65 H 0.06 0.58 0.29 -0.55 8.24 8.61 2ksqA19 VAL 65 HA 0.13 0.29 0.84 -0.75 4.13 4.64 2ksqA19 VAL 65 HB 0.01 -0.04 -0.16 -0.04 2.12 1.89 2ksqA19 VAL 65 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.72 2ksqA19 VAL 65 HG23 -0.02 0.02 0.07 -0.04 0.95 0.98 2ksqA19 TRP 66 H 0.35 0.51 0.31 -0.55 7.97 8.59 2ksqA19 TRP 66 HA -0.00 0.24 0.84 -0.75 4.62 4.94 2ksqA19 TRP 66 HB2 -0.20 -0.01 0.19 -0.04 3.23 3.17 2ksqA19 TRP 66 HB3 0.02 -0.04 -0.09 -0.04 3.23 3.07 2ksqA19 TRP 66 HD1 -0.10 0.12 -0.22 -0.04 7.22 6.98 2ksqA19 TRP 66 HE1 -0.05 0.02 -0.09 -0.04 10.20 10.04 2ksqA19 TRP 66 HE3 0.11 -0.05 -0.13 -0.04 7.59 7.48 2ksqA19 TRP 66 HZ2 -0.01 0.03 -0.06 -0.04 7.44 7.36 2ksqA19 TRP 66 HZ3 -0.07 0.01 -0.07 -0.04 7.13 6.96 2ksqA19 TRP 66 HH2 0.01 0.03 -0.05 -0.04 7.19 7.14 2ksqA19 ASP 67 H 0.10 0.82 0.29 -0.55 8.40 9.06 2ksqA19 ASP 67 HA 0.06 0.36 1.10 -0.75 4.63 5.40 2ksqA19 ASP 67 HB2 0.02 -0.14 -0.11 -0.04 2.71 2.45 2ksqA19 ASP 67 HB3 -0.03 0.03 -0.09 -0.04 2.70 2.57 2ksqA19 VAL 68 H 0.17 0.50 0.24 -0.55 8.24 8.60 2ksqA19 VAL 68 HA 0.33 0.23 1.05 -0.75 4.13 4.99 2ksqA19 VAL 68 HB 0.49 -0.00 0.02 -0.04 2.12 2.59 2ksqA19 VAL 68 HG13 0.51 0.04 -0.08 -0.04 0.97 1.39 2ksqA19 VAL 68 HG23 0.53 -0.01 -0.13 -0.04 0.95 1.30 2ksqA19 GLY 69 H 0.24 0.59 0.29 -0.55 8.43 9.00 2ksqA19 GLY 69 HA2 0.14 -0.11 0.44 -0.51 4.01 3.97 2ksqA19 GLY 69 HA3 0.12 0.09 0.45 -0.51 4.01 4.17 2ksqA19 GLY 70 H 0.15 0.03 0.09 -0.55 8.43 8.15 2ksqA19 GLY 70 HA2 0.48 0.20 0.52 -0.51 4.01 4.69 2ksqA19 GLY 70 HA3 0.22 -0.12 -0.21 -0.51 4.01 3.39 2ksqA19 GLN 71 H 0.05 0.00 -0.29 -0.55 8.47 7.68 2ksqA19 GLN 71 HA -0.01 -0.01 0.41 -0.75 4.36 4.00 2ksqA19 GLN 71 HB2 0.00 0.07 0.08 -0.04 2.15 2.26 2ksqA19 GLN 71 HB3 -0.04 -0.10 -0.05 -0.04 2.02 1.79 2ksqA19 GLN 71 HG2 0.01 -0.05 0.10 -0.04 2.40 2.42 2ksqA19 GLN 71 HG3 0.01 0.10 0.04 -0.04 2.39 2.50 2ksqA19 GLN 71 HE21 -0.00 -0.02 0.10 -0.04 6.97 7.00 2ksqA19 GLN 71 HE22 -0.01 0.09 0.07 -0.04 7.69 7.80 2ksqA19 ASP 72 H -0.05 0.12 0.21 -0.55 8.40 8.14 2ksqA19 ASP 72 HA -0.17 0.18 0.45 -0.75 4.63 4.34 2ksqA19 ASP 72 HB2 -0.05 -0.05 0.16 -0.04 2.71 2.72 2ksqA19 ASP 72 HB3 -0.07 0.10 0.06 -0.04 2.70 2.75 2ksqA19 ARG 73 H -0.07 0.05 -0.11 -0.55 8.46 7.77 2ksqA19 ARG 73 HA -0.09 0.13 0.37 -0.75 4.34 4.00 2ksqA19 ARG 73 HB2 -0.05 -0.05 -0.02 -0.04 1.90 1.75 2ksqA19 ARG 73 HB3 -0.05 0.08 0.04 -0.04 1.80 1.83 2ksqA19 ARG 73 HG2 -0.04 -0.11 0.06 -0.04 1.67 1.53 2ksqA19 ARG 73 HG3 -0.03 0.04 0.02 -0.04 1.67 1.66 2ksqA19 ARG 73 HD2 -0.03 0.05 0.02 -0.04 3.22 3.21 2ksqA19 ARG 73 HD3 -0.05 0.02 -0.01 -0.04 3.22 3.14 2ksqA19 ILE 74 H -0.14 0.04 -0.74 -0.55 8.25 6.86 2ksqA19 ILE 74 HA -0.09 0.09 0.55 -0.75 4.18 3.98 2ksqA19 ILE 74 HB -0.13 0.32 -0.17 -0.04 1.89 1.86 2ksqA19 ILE 74 HG12 -0.05 -0.19 -0.10 -0.04 1.49 1.11 2ksqA19 ILE 74 HG13 0.02 -0.20 -0.04 -0.04 1.21 0.94 2ksqA19 ILE 74 HG23 0.09 -0.06 0.05 -0.04 0.93 0.97 2ksqA19 ILE 74 HD13 0.02 0.02 -0.07 -0.04 0.88 0.81 2ksqA19 ARG 75 H -0.46 0.44 -0.12 -0.55 8.46 7.78 2ksqA19 ARG 75 HA -2.32 0.03 0.31 -0.75 4.34 1.61 2ksqA19 ARG 75 HB2 -0.43 0.19 0.16 -0.04 1.90 1.78 2ksqA19 ARG 75 HB3 -0.65 -0.03 0.01 -0.04 1.80 1.09 2ksqA19 ARG 75 HG2 -1.56 -0.01 0.04 -0.04 1.67 0.10 2ksqA19 ARG 75 HG3 -0.54 0.18 -0.10 -0.04 1.67 1.16 2ksqA19 ARG 75 HD2 -0.22 -0.01 0.05 -0.04 3.22 2.99 2ksqA19 ARG 75 HD3 -0.19 -0.01 0.03 -0.04 3.22 3.01 2ksqA19 SER 76 H -0.27 0.21 -0.56 -0.55 8.46 7.30 2ksqA19 SER 76 HA -0.10 0.06 0.37 -0.75 4.49 4.06 2ksqA19 SER 76 HB2 -0.10 0.01 0.05 -0.04 3.95 3.87 2ksqA19 SER 76 HB3 -0.08 0.05 -0.01 -0.04 3.93 3.84 2ksqA19 LEU 77 H -0.12 0.36 -0.19 -0.55 8.37 7.87 2ksqA19 LEU 77 HA 0.06 0.07 0.39 -0.75 4.35 4.12 2ksqA19 LEU 77 HB2 0.16 -0.04 0.08 -0.04 1.64 1.80 2ksqA19 LEU 77 HB3 0.01 -0.01 0.08 -0.04 1.64 1.69 2ksqA19 LEU 77 HG 0.10 0.26 -0.10 -0.04 1.64 1.86 2ksqA19 LEU 77 HD13 0.47 -0.03 -0.22 -0.04 0.93 1.11 2ksqA19 LEU 77 HD23 0.11 -0.03 0.05 -0.04 0.89 0.97 2ksqA19 TRP 78 H -0.05 0.39 -0.73 -0.55 7.97 7.03 2ksqA19 TRP 78 HA -0.91 0.01 0.34 -0.75 4.62 3.31 2ksqA19 TRP 78 HB2 -0.19 0.30 0.14 -0.04 3.23 3.44 2ksqA19 TRP 78 HB3 -0.46 -0.03 -0.05 -0.04 3.23 2.66 2ksqA19 TRP 78 HD1 -0.22 -0.06 -0.17 -0.04 7.22 6.74 2ksqA19 TRP 78 HE1 0.03 0.06 -0.22 -0.04 10.20 10.02 2ksqA19 TRP 78 HE3 0.05 0.05 -0.01 -0.04 7.59 7.63 2ksqA19 TRP 78 HZ2 -0.01 -0.14 0.10 -0.04 7.44 7.35 2ksqA19 TRP 78 HZ3 0.24 0.05 -0.00 -0.04 7.13 7.37 2ksqA19 TRP 78 HH2 0.16 -0.02 0.08 -0.04 7.19 7.37 2ksqA19 ARG 79 H 0.05 0.35 -0.20 -0.55 8.46 8.10 2ksqA19 ARG 79 HA -0.03 0.12 0.66 -0.75 4.34 4.34 2ksqA19 ARG 79 HB2 0.04 -0.02 0.15 -0.04 1.90 2.02 2ksqA19 ARG 79 HB3 0.06 0.00 0.01 -0.04 1.80 1.83 2ksqA19 ARG 79 HG2 0.06 0.04 0.04 -0.04 1.67 1.76 2ksqA19 ARG 79 HG3 0.07 0.09 -0.15 -0.04 1.67 1.64 2ksqA19 ARG 79 HD2 0.05 0.01 -0.01 -0.04 3.22 3.22 2ksqA19 ARG 79 HD3 0.04 -0.04 0.04 -0.04 3.22 3.22 2ksqA19 HIS 80 H 0.10 0.37 -0.79 -0.55 8.41 7.54 2ksqA19 HIS 80 HA 0.08 0.17 0.72 -0.75 4.63 4.84 2ksqA19 HIS 80 HB2 0.11 -0.05 0.04 -0.04 3.26 3.33 2ksqA19 HIS 80 HB3 0.34 0.07 0.01 -0.04 3.20 3.57 2ksqA19 HIS 80 HD2 0.05 0.01 -0.01 -0.04 6.97 6.98 2ksqA19 HIS 80 HE1 0.04 -0.02 0.01 -0.04 7.75 7.73 2ksqA19 TYR 81 H 0.03 0.12 -0.10 -0.55 8.29 7.78 2ksqA19 TYR 81 HA -0.04 0.12 0.37 -0.75 4.56 4.25 2ksqA19 TYR 81 HB2 -0.05 -0.01 0.17 -0.04 3.06 3.12 2ksqA19 TYR 81 HB3 0.02 0.18 -0.18 -0.04 2.98 2.96 2ksqA19 TYR 81 HD2 -0.01 -0.03 -0.12 -0.04 7.15 6.95 2ksqA19 TYR 81 HE2 0.05 -0.02 -0.10 -0.04 6.85 6.74 2ksqA19 TYR 82 H 0.00 0.12 0.01 -0.55 8.29 7.88 2ksqA19 TYR 82 HA -0.50 0.12 0.64 -0.75 4.56 4.06 2ksqA19 TYR 82 HB2 -0.17 0.12 0.25 -0.04 3.06 3.22 2ksqA19 TYR 82 HB3 -0.23 -0.02 0.23 -0.04 2.98 2.92 2ksqA19 TYR 82 HD2 -0.59 -0.06 -0.14 -0.04 7.15 6.32 2ksqA19 TYR 82 HE2 -0.51 -0.05 -0.09 -0.04 6.85 6.17 2ksqA19 CYS 83 H -0.10 0.14 -0.75 -0.55 8.50 7.25 2ksqA19 CYS 83 HA -0.10 0.22 0.76 -0.75 4.58 4.71 2ksqA19 CYS 83 HB2 -0.06 0.04 0.04 -0.04 2.97 2.95 2ksqA19 CYS 83 HB3 -0.04 0.01 -0.02 -0.04 2.97 2.88 2ksqA19 ASN 84 H -0.21 0.28 0.01 -0.55 8.53 8.07 2ksqA19 ASN 84 HA -0.15 0.06 0.26 -0.75 4.76 4.17 2ksqA19 ASN 84 HB2 -0.21 -0.06 -0.02 -0.04 2.88 2.54 2ksqA19 ASN 84 HB3 -0.16 0.20 0.31 -0.04 2.79 3.10 2ksqA19 ASN 84 HD21 -0.18 0.12 -0.14 -0.04 7.03 6.79 2ksqA19 ASN 84 HD22 -0.39 0.08 -0.14 -0.04 7.74 7.24 2ksqA19 THR 85 H -0.37 0.10 -0.05 -0.55 8.28 7.41 2ksqA19 THR 85 HA -0.34 -0.04 0.27 -0.75 4.39 3.52 2ksqA19 THR 85 HB -0.58 -0.01 -0.07 -0.04 4.32 3.62 2ksqA19 THR 85 HG23 -0.38 0.02 0.07 -0.04 1.22 0.89 2ksqA19 GLU 86 H -0.23 0.22 0.28 -0.55 8.60 8.33 2ksqA19 GLU 86 HA -0.17 0.23 0.75 -0.75 4.29 4.35 2ksqA19 GLU 86 HB2 -0.19 -0.12 0.37 -0.04 2.09 2.11 2ksqA19 GLU 86 HB3 -0.14 0.00 0.12 -0.04 1.99 1.93 2ksqA19 GLU 86 HG2 -0.10 -0.00 0.11 -0.04 2.34 2.31 2ksqA19 GLU 86 HG3 -0.12 0.08 0.06 -0.04 2.34 2.33 2ksqA19 GLY 87 H -0.22 0.31 0.19 -0.55 8.43 8.17 2ksqA19 GLY 87 HA2 -0.20 -0.01 0.88 -0.51 4.01 4.18 2ksqA19 GLY 87 HA3 -0.11 0.03 0.32 -0.51 4.01 3.75 2ksqA19 VAL 88 H -0.29 0.30 0.03 -0.55 8.24 7.73 2ksqA19 VAL 88 HA -0.16 0.07 1.10 -0.75 4.13 4.39 2ksqA19 VAL 88 HB -0.29 0.35 0.13 -0.04 2.12 2.28 2ksqA19 VAL 88 HG13 -0.12 0.00 -0.20 -0.04 0.97 0.62 2ksqA19 VAL 88 HG23 -0.34 -0.05 -0.12 -0.04 0.95 0.41 2ksqA19 ILE 89 H -0.03 0.71 0.41 -0.55 8.25 8.79 2ksqA19 ILE 89 HA 0.22 0.12 0.98 -0.75 4.18 4.75 2ksqA19 ILE 89 HB 0.05 -0.08 0.11 -0.04 1.89 1.92 2ksqA19 ILE 89 HG12 0.19 -0.00 -0.10 -0.04 1.49 1.54 2ksqA19 ILE 89 HG13 0.08 -0.06 -0.24 -0.04 1.21 0.95 2ksqA19 ILE 89 HG23 0.25 -0.03 -0.15 -0.04 0.93 0.96 2ksqA19 ILE 89 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.77 2ksqA19 PHE 90 H 0.41 0.56 0.15 -0.55 8.34 8.90 2ksqA19 PHE 90 HA 0.09 0.30 0.98 -0.75 4.62 5.23 2ksqA19 PHE 90 HB2 0.23 0.05 -0.04 -0.04 3.15 3.35 2ksqA19 PHE 90 HB3 0.18 -0.11 -0.10 -0.04 3.06 2.98 2ksqA19 PHE 90 HD2 0.14 -0.03 -0.15 -0.04 7.28 7.20 2ksqA19 PHE 90 HE2 0.10 -0.01 -0.16 -0.04 7.38 7.27 2ksqA19 PHE 90 HZ -0.10 0.04 -0.18 -0.04 7.32 7.05 2ksqA19 VAL 91 H 0.03 0.40 0.23 -0.55 8.24 8.35 2ksqA19 VAL 91 HA 0.19 0.21 0.88 -0.75 4.13 4.64 2ksqA19 VAL 91 HB 0.07 -0.14 0.08 -0.04 2.12 2.09 2ksqA19 VAL 91 HG13 0.08 -0.04 -0.38 -0.04 0.97 0.59 2ksqA19 VAL 91 HG23 0.03 0.04 -0.16 -0.04 0.95 0.81 2ksqA19 VAL 92 H 0.19 0.45 0.17 -0.55 8.24 8.50 2ksqA19 VAL 92 HA 0.16 0.07 0.97 -0.75 4.13 4.58 2ksqA19 VAL 92 HB 0.13 0.07 -0.08 -0.04 2.12 2.21 2ksqA19 VAL 92 HG13 0.24 0.03 -0.24 -0.04 0.97 0.96 2ksqA19 VAL 92 HG23 0.13 0.01 -0.14 -0.04 0.95 0.91 2ksqA19 ASP 93 H 0.11 0.10 0.10 -0.55 8.40 8.16 2ksqA19 ASP 93 HA 0.08 0.00 0.44 -0.75 4.63 4.40 2ksqA19 ASP 93 HB2 0.07 0.00 0.11 -0.04 2.71 2.86 2ksqA19 ASP 93 HB3 0.06 -0.10 -0.05 -0.04 2.70 2.57 2ksqA19 SER 94 H 0.06 0.51 0.27 -0.55 8.46 8.76 2ksqA19 SER 94 HA 0.05 0.16 0.65 -0.75 4.49 4.60 2ksqA19 SER 94 HB2 0.04 0.03 0.04 -0.04 3.95 4.02 2ksqA19 SER 94 HB3 0.06 -0.04 -0.03 -0.04 3.93 3.88 2ksqA19 ASN 95 H 0.05 0.13 0.09 -0.55 8.53 8.25 2ksqA19 ASN 95 HA 0.03 0.26 0.57 -0.75 4.76 4.87 2ksqA19 ASN 95 HB2 0.03 0.09 0.04 -0.04 2.88 3.01 2ksqA19 ASN 95 HB3 0.04 -0.06 0.04 -0.04 2.79 2.77 2ksqA19 ASN 95 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 2ksqA19 ASN 95 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.67 2ksqA19 ASP 96 H 0.05 0.08 -0.85 -0.55 8.40 7.13 2ksqA19 ASP 96 HA 0.03 0.23 0.89 -0.75 4.63 5.03 2ksqA19 ASP 96 HB2 0.04 0.03 -0.07 -0.04 2.71 2.67 2ksqA19 ASP 96 HB3 0.05 -0.00 0.09 -0.04 2.70 2.80 2ksqA19 ARG 97 H 0.03 0.36 -0.13 -0.55 8.46 8.17 2ksqA19 ARG 97 HA 0.03 0.13 0.41 -0.75 4.34 4.16 2ksqA19 ARG 97 HB2 0.02 0.04 0.02 -0.04 1.90 1.95 2ksqA19 ARG 97 HB3 0.02 0.09 0.06 -0.04 1.80 1.93 2ksqA19 ARG 97 HG2 0.02 -0.18 0.05 -0.04 1.67 1.53 2ksqA19 ARG 97 HG3 0.02 0.06 -0.03 -0.04 1.67 1.67 2ksqA19 ARG 97 HD2 0.02 0.04 0.02 -0.04 3.22 3.26 2ksqA19 ARG 97 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 2ksqA19 SER 98 H 0.03 0.08 -0.21 -0.55 8.46 7.82 2ksqA19 SER 98 HA 0.02 0.15 0.38 -0.75 4.49 4.28 2ksqA19 SER 98 HB2 0.03 -0.04 -0.00 -0.04 3.95 3.89 2ksqA19 SER 98 HB3 0.02 0.08 0.05 -0.04 3.93 4.04 2ksqA19 ARG 99 H 0.04 0.14 -0.28 -0.55 8.46 7.81 2ksqA19 ARG 99 HA 0.04 0.20 0.72 -0.75 4.34 4.54 2ksqA19 ARG 99 HB2 0.05 0.06 0.04 -0.04 1.90 2.01 2ksqA19 ARG 99 HB3 0.06 -0.09 0.14 -0.04 1.80 1.87 2ksqA19 ARG 99 HG2 0.04 -0.01 -0.12 -0.04 1.67 1.54 2ksqA19 ARG 99 HG3 0.04 -0.01 -0.01 -0.04 1.67 1.66 2ksqA19 ARG 99 HD2 0.04 -0.04 0.02 -0.04 3.22 3.19 2ksqA19 ARG 99 HD3 0.04 -0.01 0.07 -0.04 3.22 3.28 2ksqA19 ILE 100 H 0.04 0.28 -0.49 -0.55 8.25 7.53 2ksqA19 ILE 100 HA 0.06 0.00 0.33 -0.75 4.18 3.82 2ksqA19 ILE 100 HB 0.04 -0.02 0.18 -0.04 1.89 2.05 2ksqA19 ILE 100 HG12 0.04 0.01 -0.01 -0.04 1.49 1.49 2ksqA19 ILE 100 HG13 0.05 0.00 -0.05 -0.04 1.21 1.17 2ksqA19 ILE 100 HG23 0.03 -0.02 -0.03 -0.04 0.93 0.87 2ksqA19 ILE 100 HD13 0.06 -0.01 0.03 -0.04 0.88 0.92 2ksqA19 GLY 101 H 0.04 0.14 -0.68 -0.55 8.43 7.39 2ksqA19 GLY 101 HA2 0.03 0.16 0.54 -0.51 4.01 4.23 2ksqA19 GLY 101 HA3 0.03 0.09 0.26 -0.51 4.01 3.88 2ksqA19 GLU 102 H 0.05 0.43 0.02 -0.55 8.60 8.56 2ksqA19 GLU 102 HA 0.06 0.10 0.48 -0.75 4.29 4.17 2ksqA19 GLU 102 HB2 0.05 0.01 0.22 -0.04 2.09 2.33 2ksqA19 GLU 102 HB3 0.08 -0.06 0.07 -0.04 1.99 2.04 2ksqA19 GLU 102 HG2 0.08 -0.03 0.00 -0.04 2.34 2.34 2ksqA19 GLU 102 HG3 0.05 0.05 0.08 -0.04 2.34 2.48 2ksqA19 ALA 103 H 0.09 0.35 -0.14 -0.55 8.40 8.15 2ksqA19 ALA 103 HA 0.21 -0.00 0.36 -0.75 4.34 4.15 2ksqA19 ALA 103 HB3 0.14 0.02 0.03 -0.04 1.41 1.55 2ksqA19 ARG 104 H 0.08 0.33 -0.24 -0.55 8.46 8.07 2ksqA19 ARG 104 HA 0.03 0.07 0.43 -0.75 4.34 4.13 2ksqA19 ARG 104 HB2 0.02 0.07 0.04 -0.04 1.90 1.99 2ksqA19 ARG 104 HB3 0.07 0.02 0.10 -0.04 1.80 1.95 2ksqA19 ARG 104 HG2 0.04 -0.05 0.26 -0.04 1.67 1.88 2ksqA19 ARG 104 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 2ksqA19 ARG 104 HD2 0.03 0.11 0.02 -0.04 3.22 3.34 2ksqA19 ARG 104 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.17 2ksqA19 GLU 105 H 0.03 0.58 -0.12 -0.55 8.60 8.55 2ksqA19 GLU 105 HA -0.03 0.05 0.42 -0.75 4.29 3.97 2ksqA19 GLU 105 HB2 0.01 0.14 0.17 -0.04 2.09 2.38 2ksqA19 GLU 105 HB3 0.03 -0.03 0.12 -0.04 1.99 2.08 2ksqA19 GLU 105 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.24 2ksqA19 GLU 105 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 2ksqA19 VAL 106 H 0.09 0.61 -0.23 -0.55 8.24 8.16 2ksqA19 VAL 106 HA 0.16 0.02 0.42 -0.75 4.13 3.97 2ksqA19 VAL 106 HB 0.56 -0.03 0.03 -0.04 2.12 2.64 2ksqA19 VAL 106 HG13 0.18 -0.06 0.01 -0.04 0.97 1.06 2ksqA19 VAL 106 HG23 0.38 -0.02 0.06 -0.04 0.95 1.33 2ksqA19 MET 107 H -0.07 0.34 -0.42 -0.55 8.47 7.78 2ksqA19 MET 107 HA -0.69 0.01 0.37 -0.75 4.52 3.45 2ksqA19 MET 107 HB2 -0.36 -0.01 0.10 -0.04 2.15 1.84 2ksqA19 MET 107 HB3 -0.29 0.23 0.14 -0.04 2.03 2.07 2ksqA19 MET 107 HG2 -0.58 -0.03 0.00 -0.04 2.63 1.98 2ksqA19 MET 107 HG3 -0.29 -0.03 -0.04 -0.04 2.56 2.16 2ksqA19 MET 107 HE3 -0.78 0.01 -0.05 -0.04 2.10 1.24 2ksqA19 GLN 108 H -0.17 0.40 -0.22 -0.55 8.47 7.93 2ksqA19 GLN 108 HA -0.32 0.05 0.33 -0.75 4.36 3.67 2ksqA19 GLN 108 HB2 -0.14 0.06 0.15 -0.04 2.15 2.17 2ksqA19 GLN 108 HB3 -0.09 0.04 0.05 -0.04 2.02 1.98 2ksqA19 GLN 108 HG2 -0.18 -0.02 0.01 -0.04 2.40 2.17 2ksqA19 GLN 108 HG3 -0.18 0.01 0.00 -0.04 2.39 2.18 2ksqA19 GLN 108 HE21 -0.10 0.02 -0.02 -0.04 6.97 6.82 2ksqA19 GLN 108 HE22 -0.07 -0.03 -0.02 -0.04 7.69 7.53 2ksqA19 ARG 109 H -0.01 0.36 -0.29 -0.55 8.46 7.97 2ksqA19 ARG 109 HA 0.01 0.02 0.33 -0.75 4.34 3.95 2ksqA19 ARG 109 HB2 0.08 0.00 0.11 -0.04 1.90 2.05 2ksqA19 ARG 109 HB3 0.21 0.11 0.08 -0.04 1.80 2.16 2ksqA19 ARG 109 HG2 0.15 -0.00 -0.10 -0.04 1.67 1.67 2ksqA19 ARG 109 HG3 0.06 -0.02 0.03 -0.04 1.67 1.69 2ksqA19 ARG 109 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.22 2ksqA19 ARG 109 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.15 2ksqA19 MET 110 H 0.09 0.36 -0.24 -0.55 8.47 8.13 2ksqA19 MET 110 HA 0.24 -0.02 0.44 -0.75 4.52 4.43 2ksqA19 MET 110 HB2 0.18 0.13 0.13 -0.04 2.15 2.54 2ksqA19 MET 110 HB3 0.55 0.04 -0.01 -0.04 2.03 2.57 2ksqA19 MET 110 HG2 0.45 0.12 0.03 -0.04 2.63 3.19 2ksqA19 MET 110 HG3 0.50 -0.07 -0.05 -0.04 2.56 2.90 2ksqA19 MET 110 HE3 0.42 0.01 -0.22 -0.04 2.10 2.27 2ksqA19 LEU 111 H -0.22 0.65 -0.07 -0.55 8.37 8.19 2ksqA19 LEU 111 HA -0.69 0.13 0.39 -0.75 4.35 3.42 2ksqA19 LEU 111 HB2 -1.18 -0.03 -0.01 -0.04 1.64 0.38 2ksqA19 LEU 111 HB3 -0.55 -0.02 0.06 -0.04 1.64 1.09 2ksqA19 LEU 111 HG -0.73 0.05 -0.00 -0.04 1.64 0.92 2ksqA19 LEU 111 HD13 -1.17 -0.02 -0.09 -0.04 0.93 -0.39 2ksqA19 LEU 111 HD23 -0.44 -0.03 -0.16 -0.04 0.89 0.22 2ksqA19 ASN 112 H -0.11 0.52 -0.30 -0.55 8.53 8.10 2ksqA19 ASN 112 HA -0.10 0.13 0.69 -0.75 4.76 4.72 2ksqA19 ASN 112 HB2 -0.06 -0.11 0.10 -0.04 2.88 2.78 2ksqA19 ASN 112 HB3 -0.12 -0.04 0.02 -0.04 2.79 2.61 2ksqA19 ASN 112 HD21 -0.07 -0.07 -0.16 -0.04 7.03 6.69 2ksqA19 ASN 112 HD22 -0.03 -0.14 -0.22 -0.04 7.74 7.31 2ksqA19 GLU 113 H 0.05 0.29 -0.51 -0.55 8.60 7.89 2ksqA19 GLU 113 HA 0.04 0.02 0.69 -0.75 4.29 4.28 2ksqA19 GLU 113 HB2 0.13 0.23 0.20 -0.04 2.09 2.61 2ksqA19 GLU 113 HB3 0.09 -0.27 -0.01 -0.04 1.99 1.76 2ksqA19 GLU 113 HG2 0.06 0.05 0.00 -0.04 2.34 2.41 2ksqA19 GLU 113 HG3 0.12 -0.01 -0.04 -0.04 2.34 2.36 2ksqA19 ASP 114 H 0.03 0.18 0.20 -0.55 8.40 8.27 2ksqA19 ASP 114 HA 0.04 0.18 0.43 -0.75 4.63 4.53 2ksqA19 ASP 114 HB2 0.02 0.06 0.14 -0.04 2.71 2.89 2ksqA19 ASP 114 HB3 0.02 -0.04 0.09 -0.04 2.70 2.73 2ksqA19 GLU 115 H 0.04 0.06 -0.13 -0.55 8.60 8.02 2ksqA19 GLU 115 HA 0.02 0.11 0.42 -0.75 4.29 4.09 2ksqA19 GLU 115 HB2 0.04 -0.03 0.03 -0.04 2.09 2.10 2ksqA19 GLU 115 HB3 0.03 0.02 0.02 -0.04 1.99 2.02 2ksqA19 GLU 115 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 2ksqA19 GLU 115 HG3 0.02 -0.04 0.04 -0.04 2.34 2.32 2ksqA19 LEU 116 H 0.09 0.23 -0.68 -0.55 8.37 7.46 2ksqA19 LEU 116 HA 0.01 0.16 0.89 -0.75 4.35 4.66 2ksqA19 LEU 116 HB2 0.13 -0.16 -0.08 -0.04 1.64 1.49 2ksqA19 LEU 116 HB3 0.26 0.38 0.15 -0.04 1.64 2.38 2ksqA19 LEU 116 HG -0.08 -0.02 0.14 -0.04 1.64 1.64 2ksqA19 LEU 116 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.93 2ksqA19 LEU 116 HD23 0.16 -0.02 -0.00 -0.04 0.89 0.99 2ksqA19 CYS 117 H 0.09 0.22 -0.22 -0.55 8.50 8.04 2ksqA19 CYS 117 HA 0.42 0.20 0.52 -0.75 4.58 4.97 2ksqA19 CYS 117 HB2 0.10 0.04 0.10 -0.04 2.97 3.17 2ksqA19 CYS 117 HB3 0.07 -0.02 0.08 -0.04 2.97 3.07 2ksqA19 ASN 118 H -0.01 -0.02 -0.53 -0.55 8.53 7.43 2ksqA19 ASN 118 HA -0.01 0.21 0.84 -0.75 4.76 5.05 2ksqA19 ASN 118 HB2 -0.05 -0.02 -0.02 -0.04 2.88 2.74 2ksqA19 ASN 118 HB3 -0.07 0.00 0.06 -0.04 2.79 2.75 2ksqA19 ASN 118 HD21 0.02 -0.13 -0.35 -0.04 7.03 6.53 2ksqA19 ASN 118 HD22 0.01 -0.02 -0.12 -0.04 7.74 7.57 2ksqA19 ALA 119 H -0.28 0.16 -0.23 -0.55 8.40 7.51 2ksqA19 ALA 119 HA -0.35 0.20 0.64 -0.75 4.34 4.08 2ksqA19 ALA 119 HB3 -0.42 -0.03 0.01 -0.04 1.41 0.92 2ksqA19 ALA 120 H -0.40 0.10 0.05 -0.55 8.40 7.60 2ksqA19 ALA 120 HA -0.36 0.25 0.51 -0.75 4.34 3.99 2ksqA19 ALA 120 HB3 -0.06 0.01 0.22 -0.04 1.41 1.53 2ksqA19 TRP 121 H 0.28 0.36 0.18 -0.55 7.97 8.25 2ksqA19 TRP 121 HA 0.17 0.34 0.87 -0.75 4.62 5.24 2ksqA19 TRP 121 HB2 0.17 0.06 0.05 -0.04 3.23 3.47 2ksqA19 TRP 121 HB3 0.12 -0.13 0.07 -0.04 3.23 3.25 2ksqA19 TRP 121 HD1 -0.14 -0.15 -0.05 -0.04 7.22 6.84 2ksqA19 TRP 121 HE1 -0.06 -0.14 -0.29 -0.04 10.20 9.67 2ksqA19 TRP 121 HE3 0.03 0.00 -0.19 -0.04 7.59 7.40 2ksqA19 TRP 121 HZ2 -0.04 0.19 -0.06 -0.04 7.44 7.49 2ksqA19 TRP 121 HZ3 -0.02 -0.08 -0.02 -0.04 7.13 6.97 2ksqA19 TRP 121 HH2 -0.04 -0.05 0.05 -0.04 7.19 7.11 2ksqA19 LEU 122 H 0.24 0.55 0.12 -0.55 8.37 8.74 2ksqA19 LEU 122 HA 0.28 0.06 0.93 -0.75 4.35 4.87 2ksqA19 LEU 122 HB2 0.23 0.01 -0.01 -0.04 1.64 1.83 2ksqA19 LEU 122 HB3 0.30 -0.10 0.08 -0.04 1.64 1.88 2ksqA19 LEU 122 HG 0.24 0.02 -0.04 -0.04 1.64 1.81 2ksqA19 LEU 122 HD13 0.39 -0.03 -0.10 -0.04 0.93 1.15 2ksqA19 LEU 122 HD23 0.17 0.01 -0.22 -0.04 0.89 0.81 2ksqA19 VAL 123 H 0.17 0.73 0.46 -0.55 8.24 9.06 2ksqA19 VAL 123 HA 0.32 0.33 1.05 -0.75 4.13 5.08 2ksqA19 VAL 123 HB 0.15 -0.13 -0.03 -0.04 2.12 2.07 2ksqA19 VAL 123 HG13 0.35 0.01 -0.10 -0.04 0.97 1.19 2ksqA19 VAL 123 HG23 0.04 -0.01 -0.02 -0.04 0.95 0.92 2ksqA19 PHE 124 H 0.30 0.46 0.31 -0.55 8.34 8.86 2ksqA19 PHE 124 HA 0.07 0.18 1.04 -0.75 4.62 5.16 2ksqA19 PHE 124 HB2 0.08 0.02 -0.01 -0.04 3.15 3.19 2ksqA19 PHE 124 HB3 0.06 -0.10 -0.12 -0.04 3.06 2.86 2ksqA19 PHE 124 HD2 0.08 0.00 -0.38 -0.04 7.28 6.93 2ksqA19 PHE 124 HE2 0.09 0.03 -0.21 -0.04 7.38 7.25 2ksqA19 PHE 124 HZ 0.14 -0.06 -0.07 -0.04 7.32 7.29 2ksqA19 ALA 125 H 0.05 0.36 0.14 -0.55 8.40 8.40 2ksqA19 ALA 125 HA 0.10 0.24 0.54 -0.75 4.34 4.47 2ksqA19 ALA 125 HB3 0.05 0.00 0.05 -0.04 1.41 1.47 2ksqA19 ASN 126 H 0.11 0.72 0.44 -0.55 8.53 9.26 2ksqA19 ASN 126 HA 0.10 0.11 0.60 -0.75 4.76 4.81 2ksqA19 ASN 126 HB2 0.09 -0.02 -0.08 -0.04 2.88 2.83 2ksqA19 ASN 126 HB3 0.07 -0.00 0.12 -0.04 2.79 2.93 2ksqA19 ASN 126 HD21 0.15 0.25 -0.18 -0.04 7.03 7.21 2ksqA19 ASN 126 HD22 0.09 -0.02 -0.13 -0.04 7.74 7.64 2ksqA19 LYS 127 H 0.06 0.11 0.28 -0.55 8.42 8.31 2ksqA19 LYS 127 HA 0.04 0.01 0.43 -0.75 4.32 4.05 2ksqA19 LYS 127 HB2 0.05 -0.06 0.34 -0.04 1.87 2.16 2ksqA19 LYS 127 HB3 0.04 0.07 0.25 -0.04 1.79 2.10 2ksqA19 LYS 127 HG2 0.04 0.09 0.04 -0.04 1.46 1.60 2ksqA19 LYS 127 HG3 0.06 -0.10 -0.37 -0.04 1.46 1.00 2ksqA19 LYS 127 HD2 0.05 0.07 -0.03 -0.04 1.69 1.73 2ksqA19 LYS 127 HD3 0.04 -0.18 -0.04 -0.04 1.68 1.47 2ksqA19 LYS 127 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 2ksqA19 LYS 127 HE3 0.04 0.03 0.02 -0.04 2.99 3.03 2ksqA19 GLN 128 H 0.06 0.28 -0.01 -0.55 8.47 8.25 2ksqA19 GLN 128 HA 0.04 0.13 0.32 -0.75 4.36 4.10 2ksqA19 GLN 128 HB2 0.06 -0.07 -0.29 -0.04 2.15 1.82 2ksqA19 GLN 128 HB3 0.05 0.03 -0.15 -0.04 2.02 1.91 2ksqA19 GLN 128 HG2 0.08 0.32 0.17 -0.04 2.40 2.94 2ksqA19 GLN 128 HG3 0.08 -0.21 -0.22 -0.04 2.39 2.00 2ksqA19 GLN 128 HE21 0.06 0.04 -0.25 -0.04 6.97 6.78 2ksqA19 GLN 128 HE22 0.04 0.20 -0.07 -0.04 7.69 7.82 2ksqA19 ASP 129 H 0.04 -0.13 -0.27 -0.55 8.40 7.49 2ksqA19 ASP 129 HA 0.03 0.15 0.33 -0.75 4.63 4.39 2ksqA19 ASP 129 HB2 0.03 0.11 0.04 -0.04 2.71 2.85 2ksqA19 ASP 129 HB3 0.03 -0.13 0.06 -0.04 2.70 2.62 2ksqA19 LEU 130 H 0.03 0.25 -0.52 -0.55 8.37 7.58 2ksqA19 LEU 130 HA 0.02 0.11 0.47 -0.75 4.35 4.20 2ksqA19 LEU 130 HB2 0.03 0.26 0.18 -0.04 1.64 2.07 2ksqA19 LEU 130 HB3 0.02 -0.11 -0.05 -0.04 1.64 1.47 2ksqA19 LEU 130 HG 0.03 -0.04 0.04 -0.04 1.64 1.63 2ksqA19 LEU 130 HD13 0.02 0.02 0.03 -0.04 0.93 0.96 2ksqA19 LEU 130 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.84 2ksqA19 PRO 131 HA 0.02 0.11 0.37 -0.51 4.44 4.43 2ksqA19 PRO 131 HB2 0.02 -0.00 0.02 -0.04 2.28 2.27 2ksqA19 PRO 131 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2ksqA19 PRO 131 HG2 0.01 0.02 0.10 -0.04 2.03 2.13 2ksqA19 PRO 131 HG3 0.02 0.08 0.13 -0.04 2.03 2.22 2ksqA19 PRO 131 HD2 0.02 0.03 0.22 -0.04 3.68 3.90 2ksqA19 PRO 131 HD3 0.02 0.23 0.29 -0.04 3.65 4.15 2ksqA19 GLU 132 H 0.02 0.01 -0.49 -0.55 8.60 7.60 2ksqA19 GLU 132 HA 0.02 0.22 0.72 -0.75 4.29 4.49 2ksqA19 GLU 132 HB2 0.02 -0.06 0.05 -0.04 2.09 2.06 2ksqA19 GLU 132 HB3 0.02 -0.01 0.18 -0.04 1.99 2.14 2ksqA19 GLU 132 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 2ksqA19 GLU 132 HG3 0.01 0.09 -0.08 -0.04 2.34 2.31 2ksqA19 ALA 133 H 0.02 0.60 -0.45 -0.55 8.40 8.03 2ksqA19 ALA 133 HA 0.03 -0.16 0.35 -0.75 4.34 3.81 2ksqA19 ALA 133 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 2ksqA19 MET 134 H 0.03 0.02 -0.12 -0.55 8.47 7.85 2ksqA19 MET 134 HA 0.02 0.06 0.43 -0.75 4.52 4.27 2ksqA19 MET 134 HB2 0.03 0.31 0.16 -0.04 2.15 2.60 2ksqA19 MET 134 HB3 0.03 -0.07 0.02 -0.04 2.03 1.96 2ksqA19 MET 134 HG2 0.02 -0.09 0.02 -0.04 2.63 2.53 2ksqA19 MET 134 HG3 0.02 -0.03 0.10 -0.04 2.56 2.61 2ksqA19 MET 134 HE3 0.03 -0.01 -0.06 -0.04 2.10 2.02 2ksqA19 SER 135 H 0.01 0.09 0.17 -0.55 8.46 8.19 2ksqA19 SER 135 HA 0.01 0.22 0.53 -0.75 4.49 4.50 2ksqA19 SER 135 HB2 0.01 0.16 0.15 -0.04 3.95 4.22 2ksqA19 SER 135 HB3 0.00 -0.18 0.06 -0.04 3.93 3.78 2ksqA19 ALA 136 H -0.00 0.23 0.18 -0.55 8.40 8.26 2ksqA19 ALA 136 HA -0.02 0.11 0.40 -0.75 4.34 4.08 2ksqA19 ALA 136 HB3 -0.03 0.05 0.09 -0.04 1.41 1.47 2ksqA19 ALA 137 H -0.01 0.10 -0.07 -0.55 8.40 7.88 2ksqA19 ALA 137 HA -0.02 0.12 0.38 -0.75 4.34 4.06 2ksqA19 ALA 137 HB3 -0.01 0.04 0.06 -0.04 1.41 1.45 2ksqA19 GLU 138 H -0.00 0.06 -0.47 -0.55 8.60 7.64 2ksqA19 GLU 138 HA -0.00 0.13 0.53 -0.75 4.29 4.20 2ksqA19 GLU 138 HB2 0.00 -0.01 0.06 -0.04 2.09 2.11 2ksqA19 GLU 138 HB3 0.01 0.05 0.10 -0.04 1.99 2.11 2ksqA19 GLU 138 HG2 0.01 0.02 -0.04 -0.04 2.34 2.29 2ksqA19 GLU 138 HG3 0.01 -0.01 -0.11 -0.04 2.34 2.19 2ksqA19 ILE 139 H -0.00 0.43 -0.06 -0.55 8.25 8.06 2ksqA19 ILE 139 HA 0.02 0.06 0.36 -0.75 4.18 3.86 2ksqA19 ILE 139 HB -0.01 0.02 0.02 -0.04 1.89 1.88 2ksqA19 ILE 139 HG12 0.03 -0.00 -0.01 -0.04 1.49 1.47 2ksqA19 ILE 139 HG13 0.02 -0.08 0.01 -0.04 1.21 1.12 2ksqA19 ILE 139 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.81 2ksqA19 ILE 139 HD13 0.02 -0.04 -0.30 -0.04 0.88 0.52 2ksqA19 THR 140 H -0.04 0.50 -0.31 -0.55 8.28 7.89 2ksqA19 THR 140 HA -0.12 0.06 0.38 -0.75 4.39 3.96 2ksqA19 THR 140 HB -0.11 -0.05 -0.02 -0.04 4.32 4.10 2ksqA19 THR 140 HG23 -0.12 -0.04 -0.03 -0.04 1.22 0.98 2ksqA19 GLU 141 H -0.02 0.42 -0.15 -0.55 8.60 8.30 2ksqA19 GLU 141 HA 0.01 -0.04 0.42 -0.75 4.29 3.93 2ksqA19 GLU 141 HB2 -0.00 0.10 0.25 -0.04 2.09 2.40 2ksqA19 GLU 141 HB3 -0.00 0.00 0.01 -0.04 1.99 1.96 2ksqA19 GLU 141 HG2 -0.01 -0.07 0.08 -0.04 2.34 2.29 2ksqA19 GLU 141 HG3 -0.01 0.21 0.16 -0.04 2.34 2.66 2ksqA19 LYS 142 H 0.01 0.54 -0.07 -0.55 8.42 8.34 2ksqA19 LYS 142 HA 0.02 0.03 0.36 -0.75 4.32 3.98 2ksqA19 LYS 142 HB2 0.02 0.09 0.12 -0.04 1.87 2.06 2ksqA19 LYS 142 HB3 0.03 0.04 -0.04 -0.04 1.79 1.79 2ksqA19 LYS 142 HG2 0.03 0.01 0.01 -0.04 1.46 1.47 2ksqA19 LYS 142 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 2ksqA19 LYS 142 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.63 2ksqA19 LYS 142 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 2ksqA19 LYS 142 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 2ksqA19 LYS 142 HE3 0.01 0.02 0.00 -0.04 2.99 2.99 2ksqA19 LEU 143 H 0.05 0.25 -0.66 -0.55 8.37 7.46 2ksqA19 LEU 143 HA 0.12 0.09 0.63 -0.75 4.35 4.43 2ksqA19 LEU 143 HB2 0.07 0.28 0.16 -0.04 1.64 2.11 2ksqA19 LEU 143 HB3 0.34 -0.03 0.01 -0.04 1.64 1.92 2ksqA19 LEU 143 HG 0.25 -0.00 0.04 -0.04 1.64 1.89 2ksqA19 LEU 143 HD13 0.09 0.00 -0.09 -0.04 0.93 0.89 2ksqA19 LEU 143 HD23 0.21 -0.02 -0.09 -0.04 0.89 0.94 2ksqA19 GLY 144 H 0.07 0.55 -0.31 -0.55 8.43 8.20 2ksqA19 GLY 144 HA2 0.08 -0.01 0.35 -0.51 4.01 3.92 2ksqA19 GLY 144 HA3 0.10 0.08 0.38 -0.51 4.01 4.07 2ksqA19 LEU 145 H 0.05 0.51 -0.08 -0.55 8.37 8.30 2ksqA19 LEU 145 HA 0.05 0.17 0.35 -0.75 4.35 4.17 2ksqA19 LEU 145 HB2 -0.24 0.08 0.12 -0.04 1.64 1.55 2ksqA19 LEU 145 HB3 -0.18 -0.07 -0.03 -0.04 1.64 1.32 2ksqA19 LEU 145 HG -0.51 -0.11 0.01 -0.04 1.64 0.99 2ksqA19 LEU 145 HD13 -0.66 0.04 -0.00 -0.04 0.93 0.26 2ksqA19 LEU 145 HD23 -1.76 0.01 -0.07 -0.04 0.89 -0.98 2ksqA19 HIS 146 H 0.08 0.05 -0.16 -0.55 8.41 7.84 2ksqA19 HIS 146 HA -0.06 0.15 0.43 -0.75 4.63 4.40 2ksqA19 HIS 146 HB2 -0.05 -0.06 0.05 -0.04 3.26 3.16 2ksqA19 HIS 146 HB3 -0.02 0.00 -0.05 -0.04 3.20 3.09 2ksqA19 HIS 146 HD2 -0.04 -0.04 -0.00 -0.04 6.97 6.84 2ksqA19 HIS 146 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 2ksqA19 SER 147 H 0.12 0.02 -0.49 -0.55 8.46 7.57 2ksqA19 SER 147 HA 0.10 0.11 0.59 -0.75 4.49 4.53 2ksqA19 SER 147 HB2 0.06 -0.02 0.07 -0.04 3.95 4.03 2ksqA19 SER 147 HB3 0.03 0.01 0.06 -0.04 3.93 3.99 2ksqA19 ILE 148 H 0.15 0.27 -0.40 -0.55 8.25 7.72 2ksqA19 ILE 148 HA 0.00 0.06 0.97 -0.75 4.18 4.46 2ksqA19 ILE 148 HB 0.66 0.06 0.20 -0.04 1.89 2.77 2ksqA19 ILE 148 HG12 -0.14 -0.07 -0.04 -0.04 1.49 1.20 2ksqA19 ILE 148 HG13 0.08 0.04 -0.12 -0.04 1.21 1.18 2ksqA19 ILE 148 HG23 -0.43 -0.02 -0.03 -0.04 0.93 0.41 2ksqA19 ILE 148 HD13 -0.22 0.01 -0.04 -0.04 0.88 0.58 2ksqA19 ARG 149 H -0.01 0.20 0.08 -0.55 8.46 8.17 2ksqA19 ARG 149 HA 0.03 0.23 0.79 -0.75 4.34 4.64 2ksqA19 ARG 149 HB2 -0.02 0.05 -0.21 -0.04 1.90 1.68 2ksqA19 ARG 149 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.81 2ksqA19 ARG 149 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.60 2ksqA19 ARG 149 HG3 -0.02 -0.00 0.11 -0.04 1.67 1.72 2ksqA19 ARG 149 HD2 -0.10 0.07 -0.08 -0.04 3.22 3.07 2ksqA19 ARG 149 HD3 -0.09 -0.07 0.01 -0.04 3.22 3.03 2ksqA19 ASN 150 H -0.07 0.08 0.04 -0.55 8.53 8.03 2ksqA19 ASN 150 HA -0.03 0.22 0.90 -0.75 4.76 5.09 2ksqA19 ASN 150 HB2 -0.15 0.00 0.05 -0.04 2.88 2.74 2ksqA19 ASN 150 HB3 -0.09 0.04 0.13 -0.04 2.79 2.83 2ksqA19 ASN 150 HD21 -0.08 -0.13 0.06 -0.04 7.03 6.84 2ksqA19 ASN 150 HD22 -0.05 0.06 -0.03 -0.04 7.74 7.69 2ksqA19 ARG 151 H -0.08 0.05 -0.03 -0.55 8.46 7.85 2ksqA19 ARG 151 HA 0.04 0.27 0.74 -0.75 4.34 4.63 2ksqA19 ARG 151 HB2 -0.61 -0.13 -0.05 -0.04 1.90 1.08 2ksqA19 ARG 151 HB3 -0.56 0.08 -0.10 -0.04 1.80 1.18 2ksqA19 ARG 151 HG2 -0.31 -0.09 -0.40 -0.04 1.67 0.83 2ksqA19 ARG 151 HG3 -0.82 0.03 -0.04 -0.04 1.67 0.80 2ksqA19 ARG 151 HD2 0.02 0.06 0.07 -0.04 3.22 3.33 2ksqA19 ARG 151 HD3 0.21 -0.01 0.16 -0.04 3.22 3.54 2ksqA19 PRO 152 HA 0.23 0.05 0.41 -0.51 4.44 4.61 2ksqA19 PRO 152 HB2 0.26 -0.06 0.11 -0.04 2.28 2.55 2ksqA19 PRO 152 HB3 0.20 0.04 0.08 -0.04 2.02 2.30 2ksqA19 PRO 152 HG2 0.36 -0.00 0.11 -0.04 2.03 2.46 2ksqA19 PRO 152 HG3 0.19 0.09 0.06 -0.04 2.03 2.32 2ksqA19 PRO 152 HD2 0.50 0.19 0.16 -0.04 3.68 4.49 2ksqA19 PRO 152 HD3 0.20 0.14 0.09 -0.04 3.65 4.04 2ksqA19 TRP 153 H 0.35 0.35 0.36 -0.55 7.97 8.48 2ksqA19 TRP 153 HA 0.21 0.15 0.87 -0.75 4.62 5.09 2ksqA19 TRP 153 HB2 0.09 0.09 0.19 -0.04 3.23 3.56 2ksqA19 TRP 153 HB3 0.11 -0.02 -0.21 -0.04 3.23 3.06 2ksqA19 TRP 153 HD1 -0.17 0.23 0.25 -0.04 7.22 7.49 2ksqA19 TRP 153 HE1 -0.18 0.22 0.13 -0.04 10.20 10.33 2ksqA19 TRP 153 HE3 -0.06 -0.01 -0.07 -0.04 7.59 7.41 2ksqA19 TRP 153 HZ2 -0.12 0.10 -0.20 -0.04 7.44 7.18 2ksqA19 TRP 153 HZ3 -0.08 -0.09 -0.07 -0.04 7.13 6.85 2ksqA19 TRP 153 HH2 -0.09 0.20 -0.09 -0.04 7.19 7.17 2ksqA19 PHE 154 H 0.23 0.29 0.36 -0.55 8.34 8.67 2ksqA19 PHE 154 HA -0.43 0.20 0.90 -0.75 4.62 4.54 2ksqA19 PHE 154 HB2 -0.09 -0.03 -0.01 -0.04 3.15 2.97 2ksqA19 PHE 154 HB3 -0.25 -0.01 -0.04 -0.04 3.06 2.72 2ksqA19 PHE 154 HD2 -0.16 -0.06 -0.13 -0.04 7.28 6.89 2ksqA19 PHE 154 HE2 -0.14 -0.01 -0.03 -0.04 7.38 7.16 2ksqA19 PHE 154 HZ -0.14 0.01 -0.01 -0.04 7.32 7.13 2ksqA19 ILE 155 H -0.19 0.20 0.18 -0.55 8.25 7.89 2ksqA19 ILE 155 HA -0.20 0.39 1.04 -0.75 4.18 4.66 2ksqA19 ILE 155 HB -0.32 0.06 -0.09 -0.04 1.89 1.51 2ksqA19 ILE 155 HG12 -0.13 -0.05 -0.33 -0.04 1.49 0.94 2ksqA19 ILE 155 HG13 -0.09 -0.02 -0.14 -0.04 1.21 0.92 2ksqA19 ILE 155 HG23 -0.23 -0.01 0.06 -0.04 0.93 0.71 2ksqA19 ILE 155 HD13 -0.08 0.01 -0.19 -0.04 0.88 0.58 2ksqA19 GLN 156 H -0.44 0.47 0.32 -0.55 8.47 8.27 2ksqA19 GLN 156 HA -0.21 0.15 0.91 -0.75 4.36 4.46 2ksqA19 GLN 156 HB2 -2.04 0.07 -0.00 -0.04 2.15 0.14 2ksqA19 GLN 156 HB3 -0.34 -0.00 -0.15 -0.04 2.02 1.49 2ksqA19 GLN 156 HG2 -0.27 0.14 -0.29 -0.04 2.40 1.94 2ksqA19 GLN 156 HG3 -0.21 0.01 -0.16 -0.04 2.39 1.98 2ksqA19 GLN 156 HE21 -0.11 0.10 0.06 -0.04 6.97 6.98 2ksqA19 GLN 156 HE22 0.04 -0.02 0.02 -0.04 7.69 7.69 2ksqA19 ALA 157 H -0.02 0.19 0.13 -0.55 8.40 8.16 2ksqA19 ALA 157 HA 0.07 0.14 0.80 -0.75 4.34 4.59 2ksqA19 ALA 157 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 2ksqA19 THR 158 H 0.19 0.46 0.21 -0.55 8.28 8.60 2ksqA19 THR 158 HA 0.14 0.26 0.86 -0.75 4.39 4.89 2ksqA19 THR 158 HB 0.41 0.06 -0.35 -0.04 4.32 4.40 2ksqA19 THR 158 HG23 0.12 -0.02 -0.29 -0.04 1.22 0.99 2ksqA19 CYS 159 H 0.05 0.60 0.10 -0.55 8.50 8.71 2ksqA19 CYS 159 HA 0.04 -0.03 0.98 -0.75 4.58 4.82 2ksqA19 CYS 159 HB2 0.03 -0.05 0.07 -0.04 2.97 2.98 2ksqA19 CYS 159 HB3 0.05 0.12 -0.11 -0.04 2.97 2.98 2ksqA19 ALA 160 H 0.02 0.13 0.11 -0.55 8.40 8.11 2ksqA19 ALA 160 HA -0.03 0.16 0.40 -0.75 4.34 4.12 2ksqA19 ALA 160 HB3 -0.00 0.04 -0.04 -0.04 1.41 1.37 2ksqA19 THR 161 H 0.02 -0.05 -0.09 -0.55 8.28 7.61 2ksqA19 THR 161 HA 0.02 0.12 0.31 -0.75 4.39 4.08 2ksqA19 THR 161 HB 0.02 0.14 -0.00 -0.04 4.32 4.43 2ksqA19 THR 161 HG23 0.02 -0.01 0.04 -0.04 1.22 1.23 2ksqA19 SER 162 H 0.02 -0.13 -0.52 -0.55 8.46 7.28 2ksqA19 SER 162 HA 0.02 0.27 0.87 -0.75 4.49 4.90 2ksqA19 SER 162 HB2 0.03 -0.13 0.08 -0.04 3.95 3.89 2ksqA19 SER 162 HB3 0.04 0.02 -0.03 -0.04 3.93 3.92 2ksqA19 GLY 163 H 0.01 0.44 0.18 -0.55 8.43 8.51 2ksqA19 GLY 163 HA2 -0.07 -0.05 0.29 -0.51 4.01 3.67 2ksqA19 GLY 163 HA3 -0.01 0.29 0.79 -0.51 4.01 4.57 2ksqA19 GLU 164 H 0.04 0.05 0.06 -0.55 8.60 8.20 2ksqA19 GLU 164 HA 0.14 0.11 0.51 -0.75 4.29 4.29 2ksqA19 GLU 164 HB2 0.06 0.03 0.10 -0.04 2.09 2.24 2ksqA19 GLU 164 HB3 0.07 -0.03 0.02 -0.04 1.99 2.02 2ksqA19 GLU 164 HG2 0.07 0.05 -0.01 -0.04 2.34 2.40 2ksqA19 GLU 164 HG3 0.10 -0.09 0.09 -0.04 2.34 2.40 2ksqA19 GLY 165 H 0.15 0.21 0.18 -0.55 8.43 8.42 2ksqA19 GLY 165 HA2 0.15 0.05 0.36 -0.51 4.01 4.06 2ksqA19 GLY 165 HA3 0.15 0.22 0.55 -0.51 4.01 4.43 2ksqA19 LEU 166 H -0.08 0.33 -0.74 -0.55 8.37 7.33 2ksqA19 LEU 166 HA -0.35 0.07 0.29 -0.75 4.35 3.60 2ksqA19 LEU 166 HB2 -0.58 0.13 0.01 -0.04 1.64 1.16 2ksqA19 LEU 166 HB3 -0.37 0.02 -0.07 -0.04 1.64 1.17 2ksqA19 LEU 166 HG -0.16 0.07 -0.37 -0.04 1.64 1.13 2ksqA19 LEU 166 HD13 -0.18 0.01 -0.06 -0.04 0.93 0.65 2ksqA19 LEU 166 HD23 -0.22 -0.05 -0.27 -0.04 0.89 0.32 2ksqA19 TYR 167 H -0.22 0.14 -0.11 -0.55 8.29 7.55 2ksqA19 TYR 167 HA -0.25 0.15 0.36 -0.75 4.56 4.06 2ksqA19 TYR 167 HB2 -0.05 -0.07 0.03 -0.04 3.06 2.94 2ksqA19 TYR 167 HB3 -0.01 0.07 0.00 -0.04 2.98 3.00 2ksqA19 TYR 167 HD2 0.03 -0.08 0.05 -0.04 7.15 7.10 2ksqA19 TYR 167 HE2 0.01 0.06 -0.01 -0.04 6.85 6.86 2ksqA19 GLU 168 H 0.08 0.02 -0.33 -0.55 8.60 7.83 2ksqA19 GLU 168 HA -0.26 0.08 0.33 -0.75 4.29 3.68 2ksqA19 GLU 168 HB2 0.20 0.13 0.02 -0.04 2.09 2.40 2ksqA19 GLU 168 HB3 0.06 0.04 0.01 -0.04 1.99 2.07 2ksqA19 GLU 168 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 2ksqA19 GLU 168 HG3 0.11 -0.15 0.05 -0.04 2.34 2.32 2ksqA19 GLY 169 H 0.08 0.34 -0.41 -0.55 8.43 7.89 2ksqA19 GLY 169 HA2 0.57 0.04 0.33 -0.51 4.01 4.44 2ksqA19 GLY 169 HA3 0.29 0.08 0.21 -0.51 4.01 4.09 2ksqA19 LEU 170 H -0.22 0.40 -0.21 -0.55 8.37 7.79 2ksqA19 LEU 170 HA -0.10 0.03 0.35 -0.75 4.35 3.88 2ksqA19 LEU 170 HB2 -0.45 0.05 0.07 -0.04 1.64 1.27 2ksqA19 LEU 170 HB3 -0.97 0.07 -0.04 -0.04 1.64 0.66 2ksqA19 LEU 170 HG -1.27 -0.05 0.01 -0.04 1.64 0.29 2ksqA19 LEU 170 HD13 -0.06 -0.00 -0.10 -0.04 0.93 0.73 2ksqA19 LEU 170 HD23 -0.82 0.01 -0.12 -0.04 0.89 -0.08 2ksqA19 GLU 171 H -0.36 0.32 -0.46 -0.55 8.60 7.55 2ksqA19 GLU 171 HA -0.20 0.05 0.42 -0.75 4.29 3.81 2ksqA19 GLU 171 HB2 -0.63 0.16 0.16 -0.04 2.09 1.74 2ksqA19 GLU 171 HB3 -0.57 -0.02 -0.05 -0.04 1.99 1.32 2ksqA19 GLU 171 HG2 -0.07 -0.01 -0.05 -0.04 2.34 2.16 2ksqA19 GLU 171 HG3 -0.16 -0.04 -0.07 -0.04 2.34 2.02 2ksqA19 TRP 172 H -0.30 0.46 -0.10 -0.55 7.97 7.48 2ksqA19 TRP 172 HA -0.03 0.05 0.38 -0.75 4.62 4.27 2ksqA19 TRP 172 HB2 -0.01 0.09 0.07 -0.04 3.23 3.35 2ksqA19 TRP 172 HB3 -0.13 0.00 -0.01 -0.04 3.23 3.06 2ksqA19 TRP 172 HD1 0.03 -0.07 -0.15 -0.04 7.22 6.98 2ksqA19 TRP 172 HE1 -0.01 -0.09 -0.11 -0.04 10.20 9.95 2ksqA19 TRP 172 HE3 -0.07 0.01 -0.03 -0.04 7.59 7.47 2ksqA19 TRP 172 HZ2 -0.03 -0.04 -0.03 -0.04 7.44 7.31 2ksqA19 TRP 172 HZ3 -0.04 0.02 -0.05 -0.04 7.13 7.02 2ksqA19 TRP 172 HH2 -0.03 0.00 -0.03 -0.04 7.19 7.09 2ksqA19 LEU 173 H 0.20 0.37 -0.34 -0.55 8.37 8.05 2ksqA19 LEU 173 HA 0.19 0.08 0.41 -0.75 4.35 4.27 2ksqA19 LEU 173 HB2 0.24 0.05 0.03 -0.04 1.64 1.92 2ksqA19 LEU 173 HB3 0.43 0.08 0.05 -0.04 1.64 2.15 2ksqA19 LEU 173 HG 0.15 -0.03 -0.09 -0.04 1.64 1.63 2ksqA19 LEU 173 HD13 0.02 0.01 -0.27 -0.04 0.93 0.65 2ksqA19 LEU 173 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.89 2ksqA19 SER 174 H 0.20 0.52 -0.13 -0.55 8.46 8.51 2ksqA19 SER 174 HA 0.36 0.02 0.38 -0.75 4.49 4.50 2ksqA19 SER 174 HB2 0.25 -0.00 0.08 -0.04 3.95 4.24 2ksqA19 SER 174 HB3 0.06 0.10 0.14 -0.04 3.93 4.19 2ksqA19 ASN 175 H 0.13 0.38 -0.47 -0.55 8.53 8.02 2ksqA19 ASN 175 HA 0.08 -0.07 0.49 -0.75 4.76 4.51 2ksqA19 ASN 175 HB2 0.18 0.15 0.11 -0.04 2.88 3.29 2ksqA19 ASN 175 HB3 0.14 -0.01 -0.05 -0.04 2.79 2.83 2ksqA19 ASN 175 HD21 -0.01 0.11 -0.15 -0.04 7.03 6.94 2ksqA19 ASN 175 HD22 -0.06 -0.09 -0.05 -0.04 7.74 7.49 2ksqA19 CYS 176 H 0.14 0.32 -0.29 -0.55 8.50 8.12 2ksqA19 CYS 176 HA 0.08 0.05 0.42 -0.75 4.58 4.38 2ksqA19 CYS 176 HB2 0.12 0.10 0.18 -0.04 2.97 3.32 2ksqA19 CYS 176 HB3 0.08 0.03 0.00 -0.04 2.97 3.04 2ksqA19 LEU 177 H 0.08 0.16 -0.33 -0.55 8.37 7.73 2ksqA19 LEU 177 HA 0.02 0.19 0.73 -0.75 4.35 4.54 2ksqA19 LEU 177 HB2 0.03 -0.03 0.14 -0.04 1.64 1.73 2ksqA19 LEU 177 HB3 0.00 0.02 -0.03 -0.04 1.64 1.59 2ksqA19 LEU 177 HG -0.02 0.07 0.01 -0.04 1.64 1.66 2ksqA19 LEU 177 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.74 2ksqA19 LEU 177 HD23 -0.09 -0.02 0.02 -0.04 0.89 0.76 2ksqA19 LYS 178 H 0.06 0.30 0.10 -0.55 8.42 8.33 2ksqA19 LYS 178 HA 0.03 0.08 0.39 -0.75 4.32 4.07 2ksqA19 LYS 178 HB2 0.07 0.19 0.21 -0.04 1.87 2.30 2ksqA19 LYS 178 HB3 0.04 -0.10 -0.02 -0.04 1.79 1.67 2ksqA19 LYS 178 HG2 0.05 -0.01 0.05 -0.04 1.46 1.51 2ksqA19 LYS 178 HG3 0.07 -0.03 0.05 -0.04 1.46 1.51 2ksqA19 LYS 178 HD2 0.04 -0.04 0.01 -0.04 1.69 1.66 2ksqA19 LYS 178 HD3 0.03 -0.00 0.04 -0.04 1.68 1.71 2ksqA19 LYS 178 HE2 0.02 -0.03 0.04 -0.04 2.99 2.98 2ksqA19 LYS 178 HE3 0.03 -0.01 0.06 -0.04 2.99 3.03 2ksqA19 ASN 179 H 0.06 0.14 -0.32 -0.55 8.53 7.86 2ksqA19 ASN 179 HA 0.05 0.05 0.29 -0.75 4.76 4.40 2ksqA19 ASN 179 HB2 0.04 -0.10 0.11 -0.04 2.88 2.89 2ksqA19 ASN 179 HB3 0.05 0.12 -0.12 -0.04 2.79 2.79 2ksqA19 ASN 179 HD21 0.02 -0.10 -0.01 -0.04 7.03 6.90 2ksqA19 ASN 179 HD22 0.03 -0.10 0.20 -0.04 7.74 7.83 2ksqA19 SER 180 H 0.04 -0.07 -0.22 -0.55 8.46 7.66 2ksqA19 SER 180 HA 0.02 0.25 0.76 -0.75 4.49 4.77 2ksqA19 SER 180 HB2 0.03 -0.11 0.03 -0.04 3.95 3.85 2ksqA19 SER 180 HB3 0.02 -0.02 -0.07 -0.04 3.93 3.82 2ksqA19 THR 181 H 0.03 -0.01 -0.02 -0.55 8.28 7.73 2ksqA19 THR 181 HA 0.02 0.25 0.57 -0.75 4.39 4.47 2ksqA19 THR 181 HB 0.02 0.01 0.04 -0.04 4.32 4.35 2ksqA19 THR 181 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13