============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 4 1.000 12.385 19.509 30.389 -99.200 -91.000 TRP 9 1.040 22.098 23.468 40.624 -99.200 -91.000 TRP6 9 1.020 24.162 24.531 40.108 -99.200 -91.000 PHE 32 1.000 18.760 12.151 29.520 -99.200 -91.000 PHE 47 1.000 23.654 31.918 26.390 -99.200 -91.000 HIS 63 0.900 6.400 41.611 38.745 -99.200 -91.000 PHE 64 1.000 2.328 41.892 38.125 -99.200 -91.000 TYR 67 0.840 8.475 48.440 31.072 -99.200 -91.000 TYR 70 0.840 6.111 45.722 39.142 -99.200 -91.000 PHE 77 1.000 9.718 40.412 27.558 -99.200 -91.000 HIS 86 0.900 12.877 24.943 29.065 -99.200 -91.000 HIS 91 0.900 9.626 24.524 44.576 -99.200 -91.000 TYR 98 0.840 8.649 34.874 48.815 -99.200 -91.000 TRP 113 1.040 3.310 30.628 27.949 -99.200 -91.000 TRP6 113 1.020 0.980 30.399 28.033 -99.200 -91.000 TYR 160 0.840 1.519 15.315 42.783 -99.200 -91.000 TRP 164 1.040 1.693 14.179 49.808 -99.200 -91.000 TRP6 164 1.020 3.243 12.433 50.190 -99.200 -91.000 HIS 173 0.900 3.002 12.408 37.415 -99.200 -91.000 PHE 175 1.000 -7.693 14.485 38.970 -99.200 -91.000 HIS 177 0.900 -2.335 11.696 29.450 -99.200 -91.000 HIS 178 0.900 -9.835 12.016 31.750 -99.200 -91.000 HIS 181 0.900 -8.019 13.937 25.384 -99.200 -91.000 PHE 184 1.000 -4.806 23.614 28.089 -99.200 -91.000 TYR 195 0.840 7.247 12.299 42.533 -99.200 -91.000 PHE 205 1.000 13.696 0.730 35.901 -99.200 -91.000 HIS 212 0.900 -0.834 8.391 31.656 -99.200 -91.000 PHE 228 1.000 20.273 16.620 36.350 -99.200 -91.000 TYR 235 0.840 14.437 8.927 31.287 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kxqA1 ILE 5 HA 0.04 -0.10 0.21 -0.75 4.18 3.58 3kxqA1 ILE 5 HB 0.04 -0.06 0.01 -0.04 1.89 1.85 3kxqA1 ILE 5 HG12 0.06 0.01 0.04 -0.04 1.49 1.56 3kxqA1 ILE 5 HG13 0.05 -0.07 0.03 -0.04 1.21 1.19 3kxqA1 ILE 5 HG23 0.06 0.01 -0.22 -0.04 0.93 0.75 3kxqA1 ILE 5 HD13 0.10 0.04 -0.02 -0.04 0.88 0.96 3kxqA1 ARG 6 H 0.04 0.02 0.09 -0.55 8.46 8.06 3kxqA1 ARG 6 HA 0.00 0.20 0.64 -0.75 4.34 4.43 3kxqA1 ARG 6 HB2 0.02 -0.07 0.10 -0.04 1.90 1.91 3kxqA1 ARG 6 HB3 0.06 -0.08 0.09 -0.04 1.80 1.82 3kxqA1 ARG 6 HG2 0.02 -0.04 -0.15 -0.04 1.67 1.46 3kxqA1 ARG 6 HG3 -0.02 0.28 0.12 -0.04 1.67 2.01 3kxqA1 ARG 6 HD2 -0.04 0.11 -0.20 -0.04 3.22 3.04 3kxqA1 ARG 6 HD3 -0.01 -0.09 -0.03 -0.04 3.22 3.05 3kxqA1 PRO 7 HA 0.06 0.29 0.53 -0.51 4.44 4.81 3kxqA1 PRO 7 HB2 -0.63 -0.12 -0.03 -0.04 2.28 1.46 3kxqA1 PRO 7 HB3 -0.16 -0.00 0.01 -0.04 2.02 1.83 3kxqA1 PRO 7 HG2 -0.58 -0.02 0.08 -0.04 2.03 1.47 3kxqA1 PRO 7 HG3 -0.13 0.06 0.13 -0.04 2.03 2.04 3kxqA1 PRO 7 HD2 -0.10 0.46 0.48 -0.04 3.68 4.47 3kxqA1 PRO 7 HD3 -0.05 0.23 0.42 -0.04 3.65 4.21 3kxqA1 PHE 8 H 0.18 0.50 0.42 -0.55 8.34 8.89 3kxqA1 PHE 8 HA 0.07 0.19 0.89 -0.75 4.62 5.02 3kxqA1 PHE 8 HB2 0.05 0.16 -0.20 -0.04 3.15 3.12 3kxqA1 PHE 8 HB3 0.07 -0.10 0.02 -0.04 3.06 3.01 3kxqA1 PHE 8 HD2 0.05 0.01 -0.29 -0.04 7.28 7.01 3kxqA1 PHE 8 HE2 -0.01 -0.03 -0.22 -0.04 7.38 7.07 3kxqA1 PHE 8 HZ -0.50 -0.05 -0.24 -0.04 7.32 6.49 3kxqA1 ILE 9 H -0.12 0.82 0.32 -0.55 8.25 8.72 3kxqA1 ILE 9 HA 0.11 0.05 1.10 -0.75 4.18 4.69 3kxqA1 ILE 9 HB -0.06 0.04 0.17 -0.04 1.89 2.00 3kxqA1 ILE 9 HG12 -0.01 0.05 -0.20 -0.04 1.49 1.29 3kxqA1 ILE 9 HG13 -0.25 0.02 -0.10 -0.04 1.21 0.84 3kxqA1 ILE 9 HG23 -0.25 -0.03 -0.17 -0.04 0.93 0.44 3kxqA1 ILE 9 HD13 0.10 -0.02 -0.09 -0.04 0.88 0.84 3kxqA1 ALA 10 H 0.21 0.70 0.30 -0.55 8.40 9.07 3kxqA1 ALA 10 HA 0.13 0.20 0.88 -0.75 4.34 4.80 3kxqA1 ALA 10 HB3 0.30 -0.01 -0.05 -0.04 1.41 1.61 3kxqA1 GLY 11 H 0.08 0.85 0.40 -0.55 8.43 9.22 3kxqA1 GLY 11 HA2 0.23 0.21 1.01 -0.51 4.01 4.95 3kxqA1 GLY 11 HA3 0.03 0.02 0.39 -0.51 4.01 3.95 3kxqA1 ASN 12 H 0.15 0.81 0.28 -0.55 8.53 9.23 3kxqA1 ASN 12 HA 0.06 0.15 0.90 -0.75 4.76 5.12 3kxqA1 ASN 12 HB2 0.08 0.03 -0.09 -0.04 2.88 2.86 3kxqA1 ASN 12 HB3 0.09 0.01 0.07 -0.04 2.79 2.91 3kxqA1 ASN 12 HD21 -0.32 -0.05 -0.04 -0.04 7.03 6.57 3kxqA1 ASN 12 HD22 -0.02 0.02 -0.07 -0.04 7.74 7.63 3kxqA1 TRP 13 H 0.20 0.58 0.13 -0.55 7.97 8.33 3kxqA1 TRP 13 HA -0.03 0.05 0.33 -0.75 4.62 4.22 3kxqA1 TRP 13 HB2 -0.03 0.15 0.17 -0.04 3.23 3.48 3kxqA1 TRP 13 HB3 -0.03 0.13 0.08 -0.04 3.23 3.37 3kxqA1 TRP 13 HD1 -0.06 -0.09 -0.42 -0.04 7.22 6.61 3kxqA1 TRP 13 HE1 -0.14 0.38 -0.10 -0.04 10.20 10.30 3kxqA1 TRP 13 HE3 -0.02 0.17 0.11 -0.04 7.59 7.80 3kxqA1 TRP 13 HZ2 -0.07 0.01 -0.12 -0.04 7.44 7.22 3kxqA1 TRP 13 HZ3 -0.02 -0.11 -0.03 -0.04 7.13 6.93 3kxqA1 TRP 13 HH2 -0.03 0.02 -0.02 -0.04 7.19 7.12 3kxqA1 LYS 14 H 0.11 0.02 -0.37 -0.55 8.42 7.63 3kxqA1 LYS 14 HA 0.00 -0.00 0.20 -0.75 4.32 3.76 3kxqA1 LYS 14 HB2 0.01 0.15 -0.06 -0.04 1.87 1.92 3kxqA1 LYS 14 HB3 -0.03 -0.07 0.11 -0.04 1.79 1.76 3kxqA1 LYS 14 HG2 -0.11 -0.03 -0.07 -0.04 1.46 1.21 3kxqA1 LYS 14 HG3 0.02 0.23 -0.32 -0.04 1.46 1.34 3kxqA1 LYS 14 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.57 3kxqA1 LYS 14 HD3 -0.07 -0.03 -0.03 -0.04 1.68 1.51 3kxqA1 LYS 14 HE2 -0.12 -0.02 -0.05 -0.04 2.99 2.76 3kxqA1 LYS 14 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 3kxqA1 MET 15 H 0.01 0.11 0.10 -0.55 8.47 8.15 3kxqA1 MET 15 HA 0.05 0.11 0.64 -0.75 4.52 4.56 3kxqA1 MET 15 HB2 0.02 -0.04 0.08 -0.04 2.15 2.17 3kxqA1 MET 15 HB3 0.01 0.01 0.22 -0.04 2.03 2.23 3kxqA1 MET 15 HG2 0.02 0.01 0.04 -0.04 2.63 2.65 3kxqA1 MET 15 HG3 0.03 -0.02 0.02 -0.04 2.56 2.55 3kxqA1 MET 15 HE3 0.01 0.00 0.04 -0.04 2.10 2.11 3kxqA1 ASN 16 H 0.09 0.61 -0.40 -0.55 8.53 8.28 3kxqA1 ASN 16 HA -0.03 0.02 0.65 -0.75 4.76 4.65 3kxqA1 ASN 16 HB2 -0.13 0.20 0.04 -0.04 2.88 2.94 3kxqA1 ASN 16 HB3 -0.23 -0.08 -0.00 -0.04 2.79 2.44 3kxqA1 ASN 16 HD21 -0.04 -0.09 -0.14 -0.04 7.03 6.72 3kxqA1 ASN 16 HD22 -0.02 0.53 -0.09 -0.04 7.74 8.11 3kxqA1 GLY 17 H -0.02 0.07 0.00 -0.55 8.43 7.94 3kxqA1 GLY 17 HA2 -0.00 -0.06 0.37 -0.51 4.01 3.80 3kxqA1 GLY 17 HA3 0.34 0.26 0.86 -0.51 4.01 4.96 3kxqA1 THR 18 H 0.06 0.10 0.18 -0.55 8.28 8.07 3kxqA1 THR 18 HA 0.07 0.26 0.64 -0.75 4.39 4.60 3kxqA1 THR 18 HB 0.03 -0.01 0.21 -0.04 4.32 4.51 3kxqA1 THR 18 HG23 0.02 0.03 -0.14 -0.04 1.22 1.08 3kxqA1 GLY 19 H 0.04 0.24 0.14 -0.55 8.43 8.30 3kxqA1 GLY 19 HA2 0.05 0.12 0.46 -0.51 4.01 4.13 3kxqA1 GLY 19 HA3 0.03 0.13 0.34 -0.51 4.01 4.00 3kxqA1 GLU 20 H 0.03 0.07 -0.25 -0.55 8.60 7.90 3kxqA1 GLU 20 HA 0.02 0.14 0.47 -0.75 4.29 4.17 3kxqA1 GLU 20 HB2 0.00 -0.05 0.03 -0.04 2.09 2.03 3kxqA1 GLU 20 HB3 0.00 0.06 0.07 -0.04 1.99 2.08 3kxqA1 GLU 20 HG2 0.00 0.07 0.04 -0.04 2.34 2.40 3kxqA1 GLU 20 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 3kxqA1 SER 21 H 0.07 0.50 -0.41 -0.55 8.46 8.06 3kxqA1 SER 21 HA 0.02 0.13 0.58 -0.75 4.49 4.46 3kxqA1 SER 21 HB2 0.25 0.18 0.10 -0.04 3.95 4.45 3kxqA1 SER 21 HB3 -0.01 0.05 0.16 -0.04 3.93 4.09 3kxqA1 LEU 22 H 0.08 0.45 -0.27 -0.55 8.37 8.08 3kxqA1 LEU 22 HA 0.12 0.05 0.30 -0.75 4.35 4.06 3kxqA1 LEU 22 HB2 0.05 0.10 0.13 -0.04 1.64 1.87 3kxqA1 LEU 22 HB3 0.04 0.04 0.01 -0.04 1.64 1.69 3kxqA1 LEU 22 HG 0.07 -0.05 0.06 -0.04 1.64 1.68 3kxqA1 LEU 22 HD13 0.03 0.02 0.03 -0.04 0.93 0.97 3kxqA1 LEU 22 HD23 0.04 0.00 -0.13 -0.04 0.89 0.76 3kxqA1 GLY 23 H 0.05 0.20 -0.16 -0.55 8.43 7.97 3kxqA1 GLY 23 HA2 0.04 0.11 0.51 -0.51 4.01 4.15 3kxqA1 GLY 23 HA3 0.03 0.08 0.30 -0.51 4.01 3.91 3kxqA1 GLU 24 H 0.07 0.18 -0.21 -0.55 8.60 8.09 3kxqA1 GLU 24 HA 0.06 0.02 0.37 -0.75 4.29 3.99 3kxqA1 GLU 24 HB2 0.01 -0.03 0.16 -0.04 2.09 2.19 3kxqA1 GLU 24 HB3 0.10 0.14 0.13 -0.04 1.99 2.32 3kxqA1 GLU 24 HG2 -0.06 0.23 0.17 -0.04 2.34 2.64 3kxqA1 GLU 24 HG3 0.09 -0.03 0.00 -0.04 2.34 2.36 3kxqA1 LEU 25 H 0.23 0.43 -0.13 -0.55 8.37 8.35 3kxqA1 LEU 25 HA 0.17 0.03 0.42 -0.75 4.35 4.21 3kxqA1 LEU 25 HB2 0.17 -0.01 0.06 -0.04 1.64 1.82 3kxqA1 LEU 25 HB3 0.06 0.11 0.12 -0.04 1.64 1.88 3kxqA1 LEU 25 HG -0.10 0.03 -0.19 -0.04 1.64 1.33 3kxqA1 LEU 25 HD13 -0.47 -0.01 -0.01 -0.04 0.93 0.40 3kxqA1 LEU 25 HD23 -0.18 0.00 -0.05 -0.04 0.89 0.62 3kxqA1 ARG 26 H 0.05 0.64 -0.06 -0.55 8.46 8.54 3kxqA1 ARG 26 HA 0.00 0.04 0.54 -0.75 4.34 4.17 3kxqA1 ARG 26 HB2 0.01 0.04 0.13 -0.04 1.90 2.04 3kxqA1 ARG 26 HB3 0.02 0.06 0.12 -0.04 1.80 1.97 3kxqA1 ARG 26 HG2 0.01 -0.05 -0.06 -0.04 1.67 1.53 3kxqA1 ARG 26 HG3 -0.01 0.04 0.05 -0.04 1.67 1.72 3kxqA1 ARG 26 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3kxqA1 ARG 26 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 3kxqA1 ALA 27 H 0.06 0.40 -0.34 -0.55 8.40 7.97 3kxqA1 ALA 27 HA 0.04 0.04 0.35 -0.75 4.34 4.02 3kxqA1 ALA 27 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 3kxqA1 ILE 28 H 0.07 0.44 -0.16 -0.55 8.25 8.06 3kxqA1 ILE 28 HA 0.12 -0.00 0.50 -0.75 4.18 4.05 3kxqA1 ILE 28 HB -0.01 0.17 0.18 -0.04 1.89 2.20 3kxqA1 ILE 28 HG12 0.09 -0.07 -0.05 -0.04 1.49 1.42 3kxqA1 ILE 28 HG13 0.11 -0.02 0.02 -0.04 1.21 1.28 3kxqA1 ILE 28 HG23 -0.10 -0.00 -0.18 -0.04 0.93 0.60 3kxqA1 ILE 28 HD13 0.10 -0.00 -0.14 -0.04 0.88 0.80 3kxqA1 ALA 29 H 0.01 0.54 -0.06 -0.55 8.40 8.34 3kxqA1 ALA 29 HA 0.01 -0.00 0.38 -0.75 4.34 3.98 3kxqA1 ALA 29 HB3 -0.03 0.02 0.11 -0.04 1.41 1.48 3kxqA1 ALA 30 H 0.03 0.59 -0.17 -0.55 8.40 8.30 3kxqA1 ALA 30 HA 0.01 0.02 0.44 -0.75 4.34 4.06 3kxqA1 ALA 30 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 3kxqA1 GLY 31 H 0.07 0.37 -0.36 -0.55 8.43 7.96 3kxqA1 GLY 31 HA2 0.06 0.02 0.43 -0.51 4.01 4.01 3kxqA1 GLY 31 HA3 0.10 -0.01 0.29 -0.51 4.01 3.88 3kxqA1 ILE 32 H 0.08 0.25 -0.28 -0.55 8.25 7.74 3kxqA1 ILE 32 HA 0.11 0.10 0.59 -0.75 4.18 4.23 3kxqA1 ILE 32 HB 0.03 0.03 0.07 -0.04 1.89 1.98 3kxqA1 ILE 32 HG12 0.18 0.20 -0.02 -0.04 1.49 1.81 3kxqA1 ILE 32 HG13 0.20 -0.09 -0.08 -0.04 1.21 1.20 3kxqA1 ILE 32 HG23 -0.10 0.00 -0.12 -0.04 0.93 0.66 3kxqA1 ILE 32 HD13 0.39 -0.01 -0.15 -0.04 0.88 1.06 3kxqA1 SER 33 H 0.02 0.35 -0.12 -0.55 8.46 8.15 3kxqA1 SER 33 HA -0.03 0.04 0.25 -0.75 4.49 4.00 3kxqA1 SER 33 HB2 -0.01 0.03 0.14 -0.04 3.95 4.07 3kxqA1 SER 33 HB3 -0.00 0.08 0.17 -0.04 3.93 4.15 3kxqA1 ARG 38 HA -0.14 -0.01 0.31 -0.75 4.34 3.75 3kxqA1 LEU 39 H -0.03 0.12 0.12 -0.55 8.37 8.04 3kxqA1 LEU 39 HA -0.03 0.13 0.59 -0.75 4.35 4.28 3kxqA1 PHE 40 H -0.47 0.23 -0.11 -0.55 8.34 7.44 3kxqA1 PHE 40 HA -0.20 0.28 0.85 -0.75 4.62 4.81 3kxqA1 PHE 40 HB2 -0.30 0.01 -0.08 -0.04 3.15 2.73 3kxqA1 PHE 40 HB3 -0.64 -0.03 -0.20 -0.04 3.06 2.16 3kxqA1 PHE 40 HD2 -0.06 0.03 -0.28 -0.04 7.28 6.93 3kxqA1 PHE 40 HE2 0.03 -0.05 -0.11 -0.04 7.38 7.20 3kxqA1 PHE 40 HZ 0.02 -0.01 -0.07 -0.04 7.32 7.22 3kxqA1 GLU 41 H 0.03 0.65 0.35 -0.55 8.60 9.09 3kxqA1 GLU 41 HA -0.18 0.20 0.85 -0.75 4.29 4.40 3kxqA1 GLU 41 HB2 -0.25 -0.08 0.04 -0.04 2.09 1.77 3kxqA1 GLU 41 HB3 -0.21 -0.01 0.02 -0.04 1.99 1.75 3kxqA1 GLU 41 HG2 -0.03 0.06 -0.07 -0.04 2.34 2.26 3kxqA1 GLU 41 HG3 0.04 0.08 -0.10 -0.04 2.34 2.32 3kxqA1 ALA 42 H -0.14 0.27 0.15 -0.55 8.40 8.13 3kxqA1 ALA 42 HA -0.07 0.31 1.03 -0.75 4.34 4.86 3kxqA1 ALA 42 HB3 0.27 -0.01 -0.04 -0.04 1.41 1.60 3kxqA1 LEU 43 H -0.06 0.68 0.39 -0.55 8.37 8.83 3kxqA1 LEU 43 HA -0.15 0.27 0.89 -0.75 4.35 4.60 3kxqA1 LEU 43 HB2 -0.28 0.07 -0.22 -0.04 1.64 1.17 3kxqA1 LEU 43 HB3 -0.10 -0.04 -0.03 -0.04 1.64 1.42 3kxqA1 LEU 43 HG -0.02 -0.07 -0.54 -0.04 1.64 0.96 3kxqA1 LEU 43 HD13 -0.09 0.04 -0.51 -0.04 0.93 0.33 3kxqA1 LEU 43 HD23 0.15 -0.01 -0.26 -0.04 0.89 0.72 3kxqA1 ILE 44 H -0.17 0.71 0.28 -0.55 8.25 8.52 3kxqA1 ILE 44 HA -0.26 0.16 0.96 -0.75 4.18 4.28 3kxqA1 ILE 44 HB -0.43 0.02 0.09 -0.04 1.89 1.54 3kxqA1 ILE 44 HG12 -0.36 -0.01 -0.34 -0.04 1.49 0.74 3kxqA1 ILE 44 HG13 -0.42 -0.02 -0.07 -0.04 1.21 0.67 3kxqA1 ILE 44 HG23 -1.07 -0.03 -0.21 -0.04 0.93 -0.43 3kxqA1 ILE 44 HD13 -0.79 0.01 0.03 -0.04 0.88 0.09 3kxqA1 CYS 45 H -0.17 0.79 0.24 -0.55 8.50 8.81 3kxqA1 CYS 45 HA -0.11 0.18 0.85 -0.75 4.58 4.75 3kxqA1 CYS 45 HB2 -0.01 -0.11 0.17 -0.04 2.97 2.97 3kxqA1 CYS 45 HB3 -0.01 0.02 -0.34 -0.04 2.97 2.59 3kxqA1 VAL 46 H -0.17 0.37 0.19 -0.55 8.24 8.09 3kxqA1 VAL 46 HA -0.11 0.15 0.67 -0.75 4.13 4.08 3kxqA1 VAL 46 HB -0.09 0.00 0.06 -0.04 2.12 2.05 3kxqA1 VAL 46 HG13 -0.82 0.01 -0.14 -0.04 0.97 -0.02 3kxqA1 VAL 46 HG23 -0.10 0.04 -0.16 -0.04 0.95 0.69 3kxqA1 PRO 47 HA 0.04 0.07 0.61 -0.51 4.44 4.65 3kxqA1 PRO 47 HB2 0.07 -0.13 -0.02 -0.04 2.28 2.15 3kxqA1 PRO 47 HB3 0.06 0.01 0.09 -0.04 2.02 2.14 3kxqA1 PRO 47 HG2 0.15 0.12 -0.12 -0.04 2.03 2.14 3kxqA1 PRO 47 HG3 0.13 0.20 0.10 -0.04 2.03 2.42 3kxqA1 PRO 47 HD2 0.23 -0.02 0.20 -0.04 3.68 4.06 3kxqA1 PRO 47 HD3 0.32 0.26 0.25 -0.04 3.65 4.44 3kxqA1 ALA 48 H 0.02 0.17 0.18 -0.55 8.40 8.22 3kxqA1 ALA 48 HA 0.00 0.12 0.31 -0.75 4.34 4.01 3kxqA1 ALA 48 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 3kxqA1 THR 49 H 0.02 0.07 -0.25 -0.55 8.28 7.58 3kxqA1 THR 49 HA 0.02 0.11 0.47 -0.75 4.39 4.24 3kxqA1 THR 49 HB 0.03 0.01 -0.03 -0.04 4.32 4.29 3kxqA1 THR 49 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 3kxqA1 LEU 50 H 0.03 0.51 -0.39 -0.55 8.37 7.98 3kxqA1 LEU 50 HA 0.04 0.08 0.62 -0.75 4.35 4.33 3kxqA1 LEU 50 HB2 0.08 0.00 -0.13 -0.04 1.64 1.56 3kxqA1 LEU 50 HB3 0.04 0.15 -0.07 -0.04 1.64 1.72 3kxqA1 LEU 50 HG 0.03 -0.04 -0.06 -0.04 1.64 1.53 3kxqA1 LEU 50 HD13 0.07 -0.04 -0.26 -0.04 0.93 0.66 3kxqA1 LEU 50 HD23 0.22 -0.00 -0.20 -0.04 0.89 0.86 3kxqA1 LEU 51 H 0.01 0.31 -0.23 -0.55 8.37 7.91 3kxqA1 LEU 51 HA -0.01 0.05 0.13 -0.75 4.35 3.76 3kxqA1 LEU 51 HB2 -0.01 0.03 -0.00 -0.04 1.64 1.62 3kxqA1 LEU 51 HB3 -0.00 0.04 0.09 -0.04 1.64 1.73 3kxqA1 LEU 51 HG -0.01 0.11 -0.45 -0.04 1.64 1.25 3kxqA1 LEU 51 HD13 -0.01 0.02 -0.23 -0.04 0.93 0.67 3kxqA1 LEU 51 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.78 3kxqA1 SER 52 H 0.02 0.12 -0.13 -0.55 8.46 7.93 3kxqA1 SER 52 HA 0.06 0.00 0.54 -0.75 4.49 4.34 3kxqA1 SER 52 HB2 0.03 0.00 0.11 -0.04 3.95 4.06 3kxqA1 SER 52 HB3 0.01 0.00 0.14 -0.04 3.93 4.04 3kxqA1 ARG 53 H 0.04 0.15 -0.24 -0.55 8.46 7.86 3kxqA1 ARG 53 HA 0.05 0.10 0.48 -0.75 4.34 4.21 3kxqA1 ARG 53 HB2 0.03 0.06 0.10 -0.04 1.90 2.05 3kxqA1 ARG 53 HB3 0.03 -0.00 0.02 -0.04 1.80 1.81 3kxqA1 ARG 53 HG2 0.03 0.04 0.03 -0.04 1.67 1.73 3kxqA1 ARG 53 HG3 0.03 -0.03 0.02 -0.04 1.67 1.64 3kxqA1 ARG 53 HD2 0.03 -0.04 0.04 -0.04 3.22 3.20 3kxqA1 ARG 53 HD3 0.02 0.02 0.03 -0.04 3.22 3.25 3kxqA1 ALA 54 H 0.03 0.57 -0.10 -0.55 8.40 8.35 3kxqA1 ALA 54 HA -0.02 -0.01 0.48 -0.75 4.34 4.03 3kxqA1 ALA 54 HB3 -0.06 0.02 0.01 -0.04 1.41 1.35 3kxqA1 PHE 55 H 0.16 0.54 -0.13 -0.55 8.34 8.36 3kxqA1 PHE 55 HA -0.03 0.04 0.39 -0.75 4.62 4.26 3kxqA1 PHE 55 HB2 -0.02 0.02 0.19 -0.04 3.15 3.30 3kxqA1 PHE 55 HB3 -0.01 0.11 0.24 -0.04 3.06 3.36 3kxqA1 PHE 55 HD2 -0.01 0.05 -0.02 -0.04 7.28 7.26 3kxqA1 PHE 55 HE2 -0.00 0.03 0.01 -0.04 7.38 7.38 3kxqA1 PHE 55 HZ -0.00 0.01 -0.01 -0.04 7.32 7.27 3kxqA1 ASP 56 H 0.11 0.40 -0.16 -0.55 8.40 8.19 3kxqA1 ASP 56 HA -0.02 0.04 0.41 -0.75 4.63 4.30 3kxqA1 ASP 56 HB2 0.03 0.11 0.19 -0.04 2.71 2.99 3kxqA1 ASP 56 HB3 0.01 -0.05 0.03 -0.04 2.70 2.65 3kxqA1 ILE 57 H -0.05 0.31 -0.30 -0.55 8.25 7.67 3kxqA1 ILE 57 HA -0.06 0.18 0.86 -0.75 4.18 4.41 3kxqA1 ILE 57 HB -0.03 -0.04 0.07 -0.04 1.89 1.85 3kxqA1 ILE 57 HG12 -0.02 0.09 0.14 -0.04 1.49 1.66 3kxqA1 ILE 57 HG13 -0.05 0.14 -0.03 -0.04 1.21 1.23 3kxqA1 ILE 57 HG23 -0.01 -0.00 -0.01 -0.04 0.93 0.86 3kxqA1 ILE 57 HD13 -0.00 -0.06 -0.02 -0.04 0.88 0.76 3kxqA1 LEU 58 H -0.14 0.40 -0.01 -0.55 8.37 8.07 3kxqA1 LEU 58 HA -0.10 0.14 0.76 -0.75 4.35 4.40 3kxqA1 LEU 58 HB2 -0.09 0.23 0.05 -0.04 1.64 1.79 3kxqA1 LEU 58 HB3 -0.10 0.06 -0.08 -0.04 1.64 1.48 3kxqA1 LEU 58 HG -0.06 -0.05 -0.03 -0.04 1.64 1.46 3kxqA1 LEU 58 HD13 -0.05 -0.00 -0.21 -0.04 0.93 0.62 3kxqA1 LEU 58 HD23 -0.10 -0.00 -0.13 -0.04 0.89 0.62 3kxqA1 GLY 59 H -0.43 0.53 0.03 -0.55 8.43 8.01 3kxqA1 GLY 59 HA2 -0.50 0.02 0.28 -0.51 4.01 3.31 3kxqA1 GLY 59 HA3 -1.31 0.08 0.37 -0.51 4.01 2.65 3kxqA1 GLY 60 H -0.22 0.05 -0.33 -0.55 8.43 7.38 3kxqA1 GLY 60 HA2 -0.08 0.13 0.63 -0.51 4.01 4.18 3kxqA1 GLY 60 HA3 -0.09 -0.08 0.28 -0.51 4.01 3.61 3kxqA1 GLU 61 H -0.10 0.73 -0.23 -0.55 8.60 8.45 3kxqA1 GLU 61 HA -0.05 0.12 0.72 -0.75 4.29 4.32 3kxqA1 ASN 62 H -0.04 0.03 0.15 -0.55 8.53 8.12 3kxqA1 ASN 62 HA -0.04 0.14 0.41 -0.75 4.76 4.52 3kxqA1 ASN 62 HB2 -0.05 -0.08 0.03 -0.04 2.88 2.74 3kxqA1 ASN 62 HB3 -0.08 0.05 -0.05 -0.04 2.79 2.67 3kxqA1 ASN 62 HD21 -0.04 -0.01 -0.02 -0.04 7.03 6.92 3kxqA1 ASN 62 HD22 -0.05 0.02 -0.01 -0.04 7.74 7.66 3kxqA1 ILE 63 H -0.04 -0.08 -0.02 -0.55 8.25 7.56 3kxqA1 ILE 63 HA -0.05 0.04 0.41 -0.75 4.18 3.82 3kxqA1 ILE 63 HB -0.04 -0.09 0.08 -0.04 1.89 1.80 3kxqA1 ILE 63 HG12 -0.10 0.25 -0.12 -0.04 1.49 1.47 3kxqA1 ILE 63 HG13 -0.06 -0.03 -0.12 -0.04 1.21 0.95 3kxqA1 ILE 63 HG23 -0.07 -0.01 -0.18 -0.04 0.93 0.63 3kxqA1 ILE 63 HD13 -0.14 -0.05 -0.10 -0.04 0.88 0.56 3kxqA1 LEU 64 H -0.09 0.57 0.43 -0.55 8.37 8.73 3kxqA1 LEU 64 HA 0.00 0.22 0.85 -0.75 4.35 4.67 3kxqA1 LEU 64 HB2 -0.18 -0.11 0.13 -0.04 1.64 1.43 3kxqA1 LEU 64 HB3 -0.05 -0.07 0.04 -0.04 1.64 1.51 3kxqA1 LEU 64 HG -0.08 0.11 0.08 -0.04 1.64 1.70 3kxqA1 LEU 64 HD13 -0.16 -0.03 -0.14 -0.04 0.93 0.56 3kxqA1 LEU 64 HD23 0.10 0.02 0.01 -0.04 0.89 0.98 3kxqA1 LEU 65 H 0.05 0.26 0.23 -0.55 8.37 8.36 3kxqA1 LEU 65 HA -0.08 0.26 1.03 -0.75 4.35 4.81 3kxqA1 LEU 65 HB2 0.08 0.17 0.09 -0.04 1.64 1.94 3kxqA1 LEU 65 HB3 0.00 -0.07 -0.06 -0.04 1.64 1.47 3kxqA1 LEU 65 HG -0.02 0.10 -0.34 -0.04 1.64 1.34 3kxqA1 LEU 65 HD13 0.08 0.03 -0.27 -0.04 0.93 0.73 3kxqA1 LEU 65 HD23 -0.14 -0.01 -0.07 -0.04 0.89 0.64 3kxqA1 GLY 66 H -0.07 0.53 0.40 -0.55 8.43 8.75 3kxqA1 GLY 66 HA2 0.06 0.13 1.00 -0.51 4.01 4.70 3kxqA1 GLY 66 HA3 0.05 0.00 0.22 -0.51 4.01 3.78 3kxqA1 GLY 67 H 0.03 0.57 0.38 -0.55 8.43 8.87 3kxqA1 GLY 67 HA2 -0.01 0.26 0.90 -0.51 4.01 4.65 3kxqA1 GLY 67 HA3 -0.00 0.02 0.44 -0.51 4.01 3.96 3kxqA1 GLN 68 H 0.00 0.14 0.18 -0.55 8.47 8.24 3kxqA1 GLN 68 HA 0.02 0.13 0.88 -0.75 4.36 4.63 3kxqA1 GLN 68 HB2 0.00 -0.02 0.02 -0.04 2.15 2.11 3kxqA1 GLN 68 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.98 3kxqA1 GLN 68 HG2 0.01 -0.01 -0.13 -0.04 2.40 2.22 3kxqA1 GLN 68 HG3 0.00 0.09 -0.40 -0.04 2.39 2.04 3kxqA1 GLN 68 HE21 0.11 0.43 -0.10 -0.04 6.97 7.37 3kxqA1 GLN 68 HE22 0.05 0.29 -0.40 -0.04 7.69 7.59 3kxqA1 ASN 69 H -0.00 0.19 0.11 -0.55 8.53 8.28 3kxqA1 ASN 69 HA -0.00 0.23 0.43 -0.75 4.76 4.66 3kxqA1 ASN 69 HB2 0.00 0.15 0.23 -0.04 2.88 3.22 3kxqA1 ASN 69 HB3 -0.02 -0.11 -0.13 -0.04 2.79 2.49 3kxqA1 ASN 69 HD21 -0.06 0.02 -0.12 -0.04 7.03 6.83 3kxqA1 ASN 69 HD22 -0.05 -0.06 -0.12 -0.04 7.74 7.47 3kxqA1 CYS 70 H -0.03 0.28 0.18 -0.55 8.50 8.38 3kxqA1 CYS 70 HA -0.01 0.17 0.28 -0.75 4.58 4.26 3kxqA1 CYS 70 HB2 -0.02 -0.12 0.05 -0.04 2.97 2.84 3kxqA1 CYS 70 HB3 -0.03 0.03 -0.05 -0.04 2.97 2.88 3kxqA1 HIS 71 H 0.03 0.36 0.25 -0.55 8.41 8.51 3kxqA1 HIS 71 HA -0.15 0.12 0.58 -0.75 4.63 4.42 3kxqA1 HIS 71 HB2 -0.20 0.01 -0.08 -0.04 3.26 2.95 3kxqA1 HIS 71 HB3 -0.26 0.05 -0.09 -0.04 3.20 2.86 3kxqA1 HIS 71 HD2 -0.28 0.05 -0.05 -0.04 6.97 6.65 3kxqA1 HIS 71 HE1 -2.89 0.07 -0.07 -0.04 7.75 4.81 3kxqA1 PHE 72 H -1.16 0.11 0.11 -0.55 8.34 6.84 3kxqA1 PHE 72 HA -0.18 0.26 0.54 -0.75 4.62 4.49 3kxqA1 PHE 72 HB2 -0.18 0.06 -0.01 -0.04 3.15 2.98 3kxqA1 PHE 72 HB3 -0.30 0.02 -0.00 -0.04 3.06 2.74 3kxqA1 PHE 72 HD2 -0.34 0.01 -0.18 -0.04 7.28 6.73 3kxqA1 PHE 72 HE2 -0.10 0.02 -0.04 -0.04 7.38 7.22 3kxqA1 PHE 72 HZ 0.05 0.03 -0.04 -0.04 7.32 7.32 3kxqA1 ASP 73 H -0.18 -0.03 -0.15 -0.55 8.40 7.50 3kxqA1 ASP 73 HA 0.05 0.00 0.70 -0.75 4.63 4.62 3kxqA1 ASP 73 HB2 -0.63 0.00 -0.02 -0.04 2.71 2.02 3kxqA1 ASP 73 HB3 -0.19 -0.00 -0.16 -0.04 2.70 2.31 3kxqA1 ASP 74 H -0.04 0.21 0.16 -0.55 8.40 8.18 3kxqA1 ASP 74 HA 0.27 0.08 0.50 -0.75 4.63 4.72 3kxqA1 ASP 74 HB2 -0.07 0.01 0.11 -0.04 2.71 2.72 3kxqA1 ASP 74 HB3 -0.07 0.03 0.04 -0.04 2.70 2.66 3kxqA1 TYR 75 H -0.25 0.34 0.04 -0.55 8.29 7.87 3kxqA1 TYR 75 HA 0.00 0.06 0.42 -0.75 4.56 4.30 3kxqA1 TYR 75 HB2 -0.03 -0.01 0.11 -0.04 3.06 3.09 3kxqA1 TYR 75 HB3 -0.05 0.14 -0.07 -0.04 2.98 2.96 3kxqA1 TYR 75 HD2 -0.07 -0.00 -0.25 -0.04 7.15 6.79 3kxqA1 TYR 75 HE2 -0.04 0.03 -0.06 -0.04 6.85 6.73 3kxqA1 GLY 76 H 0.14 0.25 0.15 -0.55 8.43 8.42 3kxqA1 GLY 76 HA2 0.06 0.07 0.13 -0.51 4.01 3.76 3kxqA1 GLY 76 HA3 -0.09 0.24 0.96 -0.51 4.01 4.62 3kxqA1 PRO 77 HA -0.21 0.08 0.43 -0.51 4.44 4.22 3kxqA1 PRO 77 HB2 -0.22 0.04 0.20 -0.04 2.28 2.25 3kxqA1 PRO 77 HB3 -0.17 0.04 0.09 -0.04 2.02 1.94 3kxqA1 PRO 77 HG2 -0.57 0.04 0.12 -0.04 2.03 1.58 3kxqA1 PRO 77 HG3 -0.22 0.07 0.09 -0.04 2.03 1.94 3kxqA1 PRO 77 HD2 -0.48 0.14 0.18 -0.04 3.68 3.48 3kxqA1 PRO 77 HD3 -0.18 0.12 0.14 -0.04 3.65 3.69 3kxqA1 TYR 78 H -0.15 0.50 0.04 -0.55 8.29 8.13 3kxqA1 TYR 78 HA -0.10 0.20 0.84 -0.75 4.56 4.75 3kxqA1 TYR 78 HB2 -0.47 -0.03 -0.02 -0.04 3.06 2.51 3kxqA1 TYR 78 HB3 -0.35 0.03 -0.03 -0.04 2.98 2.59 3kxqA1 TYR 78 HD2 -0.23 0.05 -0.29 -0.04 7.15 6.65 3kxqA1 TYR 78 HE2 -0.04 0.10 -0.11 -0.04 6.85 6.76 3kxqA1 THR 79 H -0.02 0.19 -0.02 -0.55 8.28 7.88 3kxqA1 THR 79 HA -0.02 -0.01 0.44 -0.75 4.39 4.05 3kxqA1 THR 79 HB 0.00 0.03 0.11 -0.04 4.32 4.41 3kxqA1 THR 79 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 3kxqA1 GLY 80 H -0.01 0.11 0.20 -0.55 8.43 8.18 3kxqA1 GLY 80 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.81 3kxqA1 GLY 80 HA3 -0.01 0.10 0.56 -0.51 4.01 4.15 3kxqA1 ASP 81 H -0.03 0.50 -0.16 -0.55 8.40 8.16 3kxqA1 ASP 81 HA -0.04 0.15 0.84 -0.75 4.63 4.82 3kxqA1 ASP 81 HB2 -0.13 0.18 -0.04 -0.04 2.71 2.68 3kxqA1 ASP 81 HB3 -0.15 -0.09 -0.15 -0.04 2.70 2.27 3kxqA1 ILE 82 H -0.02 0.20 0.10 -0.55 8.25 7.98 3kxqA1 ILE 82 HA -0.01 0.13 0.77 -0.75 4.18 4.31 3kxqA1 ILE 82 HB -0.01 0.01 0.07 -0.04 1.89 1.92 3kxqA1 ILE 82 HG12 -0.01 0.02 -0.23 -0.04 1.49 1.22 3kxqA1 ILE 82 HG13 -0.01 -0.04 -0.06 -0.04 1.21 1.06 3kxqA1 ILE 82 HG23 0.00 0.03 -0.10 -0.04 0.93 0.83 3kxqA1 ILE 82 HD13 -0.00 0.05 -0.15 -0.04 0.88 0.74 3kxqA1 SER 83 H 0.02 0.15 0.17 -0.55 8.46 8.26 3kxqA1 SER 83 HA 0.04 0.13 0.64 -0.75 4.49 4.54 3kxqA1 SER 83 HB2 0.16 0.21 0.13 -0.04 3.95 4.41 3kxqA1 SER 83 HB3 0.07 0.02 0.01 -0.04 3.93 3.99 3kxqA1 ALA 84 H 0.03 0.33 0.14 -0.55 8.40 8.34 3kxqA1 ALA 84 HA -0.06 0.07 0.48 -0.75 4.34 4.07 3kxqA1 ALA 84 HB3 -0.17 0.07 -0.07 -0.04 1.41 1.19 3kxqA1 PHE 85 H 0.20 0.13 -0.13 -0.55 8.34 7.98 3kxqA1 PHE 85 HA 0.00 0.18 0.47 -0.75 4.62 4.51 3kxqA1 PHE 85 HB2 0.03 0.01 0.10 -0.04 3.15 3.26 3kxqA1 PHE 85 HB3 0.01 0.04 0.01 -0.04 3.06 3.09 3kxqA1 PHE 85 HD2 0.03 -0.01 0.08 -0.04 7.28 7.33 3kxqA1 PHE 85 HE2 0.04 0.04 -0.03 -0.04 7.38 7.39 3kxqA1 PHE 85 HZ 0.05 0.08 -0.17 -0.04 7.32 7.23 3kxqA1 MET 86 H 0.12 0.04 -0.23 -0.55 8.47 7.86 3kxqA1 MET 86 HA 0.04 0.11 0.59 -0.75 4.52 4.51 3kxqA1 MET 86 HB2 0.03 0.08 0.14 -0.04 2.15 2.37 3kxqA1 MET 86 HB3 0.02 0.02 -0.02 -0.04 2.03 2.01 3kxqA1 MET 86 HG2 0.03 0.07 0.06 -0.04 2.63 2.75 3kxqA1 MET 86 HG3 0.07 -0.01 0.08 -0.04 2.56 2.66 3kxqA1 MET 86 HE3 0.03 0.03 0.07 -0.04 2.10 2.19 3kxqA1 LEU 87 H 0.00 0.43 -0.21 -0.55 8.37 8.05 3kxqA1 LEU 87 HA -0.02 0.02 0.49 -0.75 4.35 4.08 3kxqA1 LEU 87 HB2 -0.04 0.17 0.11 -0.04 1.64 1.84 3kxqA1 LEU 87 HB3 -0.02 -0.02 -0.05 -0.04 1.64 1.51 3kxqA1 LEU 87 HG -0.01 0.11 0.01 -0.04 1.64 1.70 3kxqA1 LEU 87 HD13 -0.02 0.05 -0.02 -0.04 0.93 0.90 3kxqA1 LEU 87 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.86 3kxqA1 LYS 88 H -0.05 0.54 -0.09 -0.55 8.42 8.27 3kxqA1 LYS 88 HA -0.06 0.00 0.43 -0.75 4.32 3.94 3kxqA1 LYS 88 HB2 -0.10 0.00 0.08 -0.04 1.87 1.80 3kxqA1 LYS 88 HB3 -0.04 0.00 0.15 -0.04 1.79 1.86 3kxqA1 LYS 88 HG2 -0.04 0.00 0.03 -0.04 1.46 1.41 3kxqA1 LYS 88 HG3 -0.05 0.00 -0.11 -0.04 1.46 1.25 3kxqA1 LYS 88 HD2 -0.05 0.00 0.08 -0.04 1.69 1.68 3kxqA1 LYS 88 HD3 -0.07 0.00 -0.18 -0.04 1.68 1.39 3kxqA1 LYS 88 HE2 -0.03 0.00 0.04 -0.04 2.99 2.95 3kxqA1 LYS 88 HE3 -0.03 -0.06 0.06 -0.04 2.99 2.91 3kxqA1 GLU 89 H -0.01 0.53 -0.19 -0.55 8.60 8.39 3kxqA1 GLU 89 HA -0.08 0.13 0.42 -0.75 4.29 4.01 3kxqA1 GLU 89 HB2 0.02 0.05 0.14 -0.04 2.09 2.26 3kxqA1 GLU 89 HB3 -0.01 -0.02 0.11 -0.04 1.99 2.03 3kxqA1 GLU 89 HG2 -0.04 0.03 0.10 -0.04 2.34 2.40 3kxqA1 GLU 89 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.28 3kxqA1 ALA 90 H -0.07 0.33 -0.37 -0.55 8.40 7.75 3kxqA1 ALA 90 HA -0.10 0.06 0.56 -0.75 4.34 4.11 3kxqA1 ALA 90 HB3 -0.03 -0.06 0.08 -0.04 1.41 1.36 3kxqA1 GLY 91 H -0.18 0.28 -0.36 -0.55 8.43 7.63 3kxqA1 GLY 91 HA2 -0.59 0.12 0.19 -0.51 4.01 3.21 3kxqA1 GLY 91 HA3 -0.49 0.08 0.78 -0.51 4.01 3.87 3kxqA1 ALA 92 H -0.06 0.34 0.07 -0.55 8.40 8.20 3kxqA1 ALA 92 HA 0.04 0.16 0.52 -0.75 4.34 4.30 3kxqA1 ALA 92 HB3 0.00 -0.04 -0.11 -0.04 1.41 1.22 3kxqA1 SER 93 H 0.12 0.58 0.43 -0.55 8.46 9.04 3kxqA1 SER 93 HA 0.01 0.24 0.89 -0.75 4.49 4.88 3kxqA1 SER 93 HB2 0.10 0.00 0.15 -0.04 3.95 4.17 3kxqA1 SER 93 HB3 0.12 0.07 0.12 -0.04 3.93 4.20 3kxqA1 HIS 94 H 0.17 0.20 0.31 -0.55 8.41 8.55 3kxqA1 HIS 94 HA 0.04 0.38 0.89 -0.75 4.63 5.18 3kxqA1 HIS 94 HB2 0.08 -0.08 -0.14 -0.04 3.26 3.09 3kxqA1 HIS 94 HB3 0.08 -0.02 -0.15 -0.04 3.20 3.07 3kxqA1 HIS 94 HD2 0.04 -0.03 -0.25 -0.04 6.97 6.69 3kxqA1 HIS 94 HE1 0.14 0.06 -0.09 -0.04 7.75 7.81 3kxqA1 VAL 95 H 0.07 0.66 0.21 -0.55 8.24 8.64 3kxqA1 VAL 95 HA 0.05 0.12 0.60 -0.75 4.13 4.15 3kxqA1 VAL 95 HB 0.00 0.01 -0.24 -0.04 2.12 1.85 3kxqA1 VAL 95 HG13 -0.03 0.02 -0.21 -0.04 0.97 0.71 3kxqA1 VAL 95 HG23 -0.01 -0.00 -0.42 -0.04 0.95 0.49 3kxqA1 ILE 96 H 0.05 0.52 0.11 -0.55 8.25 8.37 3kxqA1 ILE 96 HA 0.06 0.28 0.79 -0.75 4.18 4.55 3kxqA1 ILE 96 HB 0.05 -0.06 0.15 -0.04 1.89 1.98 3kxqA1 ILE 96 HG12 0.09 0.04 -0.06 -0.04 1.49 1.53 3kxqA1 ILE 96 HG13 0.07 0.07 0.01 -0.04 1.21 1.32 3kxqA1 ILE 96 HG23 0.12 -0.03 -0.15 -0.04 0.93 0.84 3kxqA1 ILE 96 HD13 0.07 -0.02 -0.07 -0.04 0.88 0.82 3kxqA1 ILE 97 H 0.03 0.80 0.27 -0.55 8.25 8.80 3kxqA1 ILE 97 HA 0.01 0.07 0.81 -0.75 4.18 4.32 3kxqA1 ILE 97 HB -0.03 0.05 -0.04 -0.04 1.89 1.82 3kxqA1 ILE 97 HG12 -0.04 -0.08 -0.21 -0.04 1.49 1.12 3kxqA1 ILE 97 HG13 -0.02 0.02 -0.78 -0.04 1.21 0.38 3kxqA1 ILE 97 HG23 -0.05 0.01 -0.07 -0.04 0.93 0.77 3kxqA1 ILE 97 HD13 -0.11 -0.00 -0.30 -0.04 0.88 0.42 3kxqA1 GLY 98 H 0.03 0.14 0.12 -0.55 8.43 8.18 3kxqA1 GLY 98 HA2 0.03 0.01 0.25 -0.51 4.01 3.79 3kxqA1 GLY 98 HA3 0.01 0.20 0.44 -0.51 4.01 4.15 3kxqA1 HIS 99 H 0.14 0.08 -0.18 -0.55 8.41 7.91 3kxqA1 HIS 99 HA -0.01 0.13 0.29 -0.75 4.63 4.29 3kxqA1 HIS 99 HB2 0.01 0.15 0.01 -0.04 3.26 3.39 3kxqA1 HIS 99 HB3 0.02 -0.08 0.04 -0.04 3.20 3.14 3kxqA1 HIS 99 HD2 0.00 0.09 -0.06 -0.04 6.97 6.96 3kxqA1 HIS 99 HE1 -0.03 0.05 -0.02 -0.04 7.75 7.71 3kxqA1 SER 100 H -0.52 0.22 0.13 -0.55 8.46 7.74 3kxqA1 SER 100 HA -0.04 0.10 0.41 -0.75 4.49 4.20 3kxqA1 SER 100 HB2 -0.09 -0.00 0.04 -0.04 3.95 3.85 3kxqA1 SER 100 HB3 -0.19 0.09 0.07 -0.04 3.93 3.85 3kxqA1 GLU 101 H 0.62 0.10 -0.34 -0.55 8.60 8.43 3kxqA1 GLU 101 HA 0.07 0.10 0.41 -0.75 4.29 4.11 3kxqA1 GLU 101 HB2 0.13 -0.01 -0.00 -0.04 2.09 2.16 3kxqA1 GLU 101 HB3 0.06 0.05 0.02 -0.04 1.99 2.08 3kxqA1 GLU 101 HG2 0.06 0.05 0.02 -0.04 2.34 2.43 3kxqA1 GLU 101 HG3 0.20 -0.07 -0.03 -0.04 2.34 2.40 3kxqA1 ARG 102 H 0.16 0.41 -0.38 -0.55 8.46 8.10 3kxqA1 ARG 102 HA 0.22 0.16 0.77 -0.75 4.34 4.74 3kxqA1 ARG 102 HB2 0.14 0.05 -0.00 -0.04 1.90 2.05 3kxqA1 ARG 102 HB3 0.22 0.02 -0.03 -0.04 1.80 1.97 3kxqA1 ARG 102 HG2 0.26 0.04 -0.13 -0.04 1.67 1.80 3kxqA1 ARG 102 HG3 0.14 -0.09 -0.10 -0.04 1.67 1.58 3kxqA1 ARG 102 HD2 0.05 0.05 -0.03 -0.04 3.22 3.25 3kxqA1 ARG 102 HD3 0.07 -0.03 0.03 -0.04 3.22 3.25 3kxqA1 ARG 103 H 0.07 0.45 -0.03 -0.55 8.46 8.39 3kxqA1 ARG 103 HA 0.05 -0.00 0.41 -0.75 4.34 4.04 3kxqA1 ARG 103 HB2 0.01 -0.06 0.06 -0.04 1.90 1.87 3kxqA1 ARG 103 HB3 0.01 0.01 -0.03 -0.04 1.80 1.75 3kxqA1 ARG 103 HG2 0.02 0.17 0.03 -0.04 1.67 1.85 3kxqA1 ARG 103 HG3 0.03 -0.03 -0.17 -0.04 1.67 1.46 3kxqA1 ARG 103 HD2 -0.01 -0.09 -0.08 -0.04 3.22 3.00 3kxqA1 ARG 103 HD3 0.01 -0.08 -0.00 -0.04 3.22 3.10 3kxqA1 THR 104 H 0.01 0.33 -0.27 -0.55 8.28 7.81 3kxqA1 THR 104 HA -0.01 0.06 0.43 -0.75 4.39 4.12 3kxqA1 THR 104 HB -0.02 0.00 0.04 -0.04 4.32 4.29 3kxqA1 THR 104 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 3kxqA1 VAL 105 H -0.09 0.24 -0.13 -0.55 8.24 7.71 3kxqA1 VAL 105 HA -0.17 0.05 0.14 -0.75 4.13 3.40 3kxqA1 VAL 105 HB -0.45 0.13 0.20 -0.04 2.12 1.96 3kxqA1 VAL 105 HG13 -0.71 -0.01 -0.09 -0.04 0.97 0.12 3kxqA1 VAL 105 HG23 -0.13 -0.03 0.08 -0.04 0.95 0.83 3kxqA1 TYR 106 H -0.05 0.38 -0.19 -0.55 8.29 7.87 3kxqA1 TYR 106 HA 0.02 0.17 0.79 -0.75 4.56 4.78 3kxqA1 TYR 106 HB2 0.02 0.04 0.02 -0.04 3.06 3.11 3kxqA1 TYR 106 HB3 0.02 -0.03 0.10 -0.04 2.98 3.03 3kxqA1 TYR 106 HD2 0.02 -0.01 0.01 -0.04 7.15 7.14 3kxqA1 TYR 106 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.76 3kxqA1 GLN 107 H 0.02 0.28 -0.46 -0.55 8.47 7.77 3kxqA1 GLN 107 HA 0.03 0.18 0.31 -0.75 4.36 4.12 3kxqA1 GLN 107 HB2 0.05 0.07 -0.20 -0.04 2.15 2.03 3kxqA1 GLN 107 HB3 0.02 -0.10 0.14 -0.04 2.02 2.04 3kxqA1 GLN 107 HG2 0.01 0.11 -0.14 -0.04 2.40 2.34 3kxqA1 GLN 107 HG3 0.02 -0.05 -0.05 -0.04 2.39 2.26 3kxqA1 GLN 107 HE21 0.00 -0.15 0.07 -0.04 6.97 6.84 3kxqA1 GLN 107 HE22 -0.01 0.49 0.16 -0.04 7.69 8.30 3kxqA1 GLU 108 H 0.07 0.20 -0.14 -0.55 8.60 8.19 3kxqA1 GLU 108 HA 0.03 0.07 0.64 -0.75 4.29 4.27 3kxqA1 GLU 108 HB2 0.05 -0.10 -0.01 -0.04 2.09 1.99 3kxqA1 GLU 108 HB3 0.02 -0.01 -0.06 -0.04 1.99 1.90 3kxqA1 GLU 108 HG2 0.05 0.06 -0.11 -0.04 2.34 2.30 3kxqA1 GLU 108 HG3 0.13 0.11 -0.27 -0.04 2.34 2.27 3kxqA1 SER 109 H 0.00 0.22 0.21 -0.55 8.46 8.34 3kxqA1 SER 109 HA 0.00 0.16 0.56 -0.75 4.49 4.45 3kxqA1 SER 109 HB2 -0.01 -0.04 0.16 -0.04 3.95 4.02 3kxqA1 SER 109 HB3 -0.01 0.18 0.14 -0.04 3.93 4.20 3kxqA1 ASP 110 H -0.00 0.18 0.13 -0.55 8.40 8.16 3kxqA1 ASP 110 HA -0.01 0.13 0.42 -0.75 4.63 4.42 3kxqA1 ASP 110 HB2 -0.01 -0.02 0.05 -0.04 2.71 2.69 3kxqA1 ASP 110 HB3 -0.00 0.04 -0.19 -0.04 2.70 2.51 3kxqA1 ALA 111 H -0.03 0.03 -0.19 -0.55 8.40 7.67 3kxqA1 ALA 111 HA -0.05 0.25 0.40 -0.75 4.34 4.18 3kxqA1 ALA 111 HB3 -0.05 0.01 0.05 -0.04 1.41 1.38 3kxqA1 ILE 112 H -0.05 -0.00 -0.25 -0.55 8.25 7.40 3kxqA1 ILE 112 HA -0.11 0.04 0.41 -0.75 4.18 3.78 3kxqA1 ILE 112 HB -0.03 0.02 0.15 -0.04 1.89 2.00 3kxqA1 ILE 112 HG12 -0.08 0.02 0.05 -0.04 1.49 1.44 3kxqA1 ILE 112 HG13 -0.07 -0.07 0.05 -0.04 1.21 1.08 3kxqA1 ILE 112 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.79 3kxqA1 ILE 112 HD13 -0.01 -0.01 0.13 -0.04 0.88 0.95 3kxqA1 VAL 113 H -0.04 0.59 -0.19 -0.55 8.24 8.05 3kxqA1 VAL 113 HA -0.06 -0.07 0.45 -0.75 4.13 3.69 3kxqA1 VAL 113 HB -0.03 0.11 0.15 -0.04 2.12 2.30 3kxqA1 VAL 113 HG13 -0.04 0.04 -0.14 -0.04 0.97 0.78 3kxqA1 VAL 113 HG23 -0.01 -0.00 -0.06 -0.04 0.95 0.83 3kxqA1 ARG 114 H -0.07 0.63 -0.10 -0.55 8.46 8.37 3kxqA1 ARG 114 HA -0.15 0.21 0.46 -0.75 4.34 4.10 3kxqA1 ARG 114 HB2 -0.06 0.34 0.13 -0.04 1.90 2.27 3kxqA1 ARG 114 HB3 -0.08 -0.02 0.14 -0.04 1.80 1.81 3kxqA1 ARG 114 HG2 -0.12 -0.12 -0.22 -0.04 1.67 1.17 3kxqA1 ARG 114 HG3 -0.10 0.02 -0.21 -0.04 1.67 1.34 3kxqA1 ARG 114 HD2 -0.04 -0.08 -0.03 -0.04 3.22 3.03 3kxqA1 ARG 114 HD3 -0.03 -0.13 -0.03 -0.04 3.22 3.00 3kxqA1 ALA 115 H -0.11 0.45 -0.21 -0.55 8.40 7.98 3kxqA1 ALA 115 HA -0.12 0.03 0.44 -0.75 4.34 3.94 3kxqA1 ALA 115 HB3 -0.13 0.00 0.12 -0.04 1.41 1.36 3kxqA1 LYS 116 H -0.10 0.49 -0.15 -0.55 8.42 8.11 3kxqA1 LYS 116 HA -0.08 0.04 0.34 -0.75 4.32 3.87 3kxqA1 LYS 116 HB2 -0.09 0.13 0.15 -0.04 1.87 2.01 3kxqA1 LYS 116 HB3 -0.09 -0.09 -0.08 -0.04 1.79 1.49 3kxqA1 LYS 116 HG2 -0.08 0.02 -0.08 -0.04 1.46 1.28 3kxqA1 LYS 116 HG3 -0.06 0.13 0.02 -0.04 1.46 1.51 3kxqA1 LYS 116 HD2 -0.04 -0.05 -0.02 -0.04 1.69 1.54 3kxqA1 LYS 116 HD3 -0.04 -0.08 0.09 -0.04 1.68 1.60 3kxqA1 LYS 116 HE2 -0.04 -0.02 -0.08 -0.04 2.99 2.82 3kxqA1 LYS 116 HE3 -0.02 -0.11 -0.03 -0.04 2.99 2.80 3kxqA1 VAL 117 H -0.22 0.68 -0.06 -0.55 8.24 8.09 3kxqA1 VAL 117 HA -0.38 -0.05 0.47 -0.75 4.13 3.42 3kxqA1 VAL 117 HB -0.50 0.20 0.19 -0.04 2.12 1.97 3kxqA1 VAL 117 HG13 -1.06 -0.01 -0.07 -0.04 0.97 -0.22 3kxqA1 VAL 117 HG23 -0.19 0.04 0.02 -0.04 0.95 0.78 3kxqA1 GLN 118 H -0.41 0.64 -0.10 -0.55 8.47 8.05 3kxqA1 GLN 118 HA -0.51 0.04 0.50 -0.75 4.36 3.63 3kxqA1 GLN 118 HB2 -0.13 0.11 0.18 -0.04 2.15 2.26 3kxqA1 GLN 118 HB3 -0.05 -0.07 0.03 -0.04 2.02 1.89 3kxqA1 GLN 118 HG2 -0.10 -0.01 0.05 -0.04 2.40 2.30 3kxqA1 GLN 118 HG3 -0.34 0.15 0.10 -0.04 2.39 2.25 3kxqA1 GLN 118 HE21 -0.01 -0.05 0.00 -0.04 6.97 6.87 3kxqA1 GLN 118 HE22 0.03 0.04 0.02 -0.04 7.69 7.74 3kxqA1 ALA 119 H -0.13 0.50 -0.16 -0.55 8.40 8.06 3kxqA1 ALA 119 HA 0.01 -0.02 0.45 -0.75 4.34 4.03 3kxqA1 ALA 119 HB3 -0.02 0.03 0.07 -0.04 1.41 1.46 3kxqA1 ALA 120 H -0.18 0.58 -0.16 -0.55 8.40 8.10 3kxqA1 ALA 120 HA -0.12 -0.14 0.28 -0.75 4.34 3.62 3kxqA1 ALA 120 HB3 -0.13 0.03 -0.01 -0.04 1.41 1.26 3kxqA1 TRP 121 H -0.11 0.58 -0.17 -0.55 7.97 7.72 3kxqA1 TRP 121 HA -0.09 0.15 0.39 -0.75 4.62 4.31 3kxqA1 TRP 121 HB2 -0.04 0.10 0.14 -0.04 3.23 3.39 3kxqA1 TRP 121 HB3 -0.05 -0.06 0.02 -0.04 3.23 3.11 3kxqA1 TRP 121 HD1 -0.08 0.18 0.02 -0.04 7.22 7.29 3kxqA1 TRP 121 HE1 -0.08 0.24 0.04 -0.04 10.20 10.35 3kxqA1 TRP 121 HE3 -0.02 -0.02 -0.02 -0.04 7.59 7.48 3kxqA1 TRP 121 HZ2 -0.10 -0.06 -0.13 -0.04 7.44 7.11 3kxqA1 TRP 121 HZ3 -0.01 0.15 -0.11 -0.04 7.13 7.12 3kxqA1 TRP 121 HH2 -0.04 0.04 -0.42 -0.04 7.19 6.73 3kxqA1 ARG 122 H 0.09 0.43 -0.20 -0.55 8.46 8.22 3kxqA1 ARG 122 HA 0.12 0.03 0.40 -0.75 4.34 4.13 3kxqA1 ARG 122 HB2 0.09 0.06 0.13 -0.04 1.90 2.13 3kxqA1 ARG 122 HB3 0.27 -0.09 0.04 -0.04 1.80 1.98 3kxqA1 ARG 122 HG2 0.14 -0.03 0.04 -0.04 1.67 1.79 3kxqA1 ARG 122 HG3 0.11 0.30 0.06 -0.04 1.67 2.10 3kxqA1 ARG 122 HD2 0.17 -0.04 0.02 -0.04 3.22 3.32 3kxqA1 ARG 122 HD3 0.11 -0.02 -0.01 -0.04 3.22 3.26 3kxqA1 ALA 123 H -0.28 0.42 -0.33 -0.55 8.40 7.66 3kxqA1 ALA 123 HA -0.70 0.07 0.61 -0.75 4.34 3.57 3kxqA1 ALA 123 HB3 -0.81 -0.04 -0.13 -0.04 1.41 0.40 3kxqA1 GLY 124 H -0.05 0.41 -0.42 -0.55 8.43 7.82 3kxqA1 GLY 124 HA2 -0.03 0.05 0.27 -0.51 4.01 3.79 3kxqA1 GLY 124 HA3 -0.04 0.02 0.45 -0.51 4.01 3.92 3kxqA1 LEU 125 H -0.04 0.45 -0.09 -0.55 8.37 8.15 3kxqA1 LEU 125 HA -0.08 0.27 0.63 -0.75 4.35 4.42 3kxqA1 LEU 125 HB2 -0.04 -0.08 -0.12 -0.04 1.64 1.36 3kxqA1 LEU 125 HB3 -0.04 -0.04 -0.31 -0.04 1.64 1.21 3kxqA1 LEU 125 HG -0.11 0.04 -0.27 -0.04 1.64 1.25 3kxqA1 LEU 125 HD13 -0.07 -0.05 -0.14 -0.04 0.93 0.63 3kxqA1 LEU 125 HD23 -0.05 -0.02 -0.42 -0.04 0.89 0.36 3kxqA1 VAL 126 H -0.26 0.64 0.32 -0.55 8.24 8.39 3kxqA1 VAL 126 HA -0.00 0.22 0.77 -0.75 4.13 4.36 3kxqA1 VAL 126 HB -0.87 -0.14 0.05 -0.04 2.12 1.12 3kxqA1 VAL 126 HG13 -0.04 -0.03 -0.44 -0.04 0.97 0.42 3kxqA1 VAL 126 HG23 -0.25 0.06 0.03 -0.04 0.95 0.76 3kxqA1 ALA 127 H 0.18 0.67 0.21 -0.55 8.40 8.91 3kxqA1 ALA 127 HA 0.01 0.10 0.68 -0.75 4.34 4.38 3kxqA1 ALA 127 HB3 -0.03 0.00 0.10 -0.04 1.41 1.44 3kxqA1 LEU 128 H 0.04 0.75 0.21 -0.55 8.37 8.83 3kxqA1 LEU 128 HA 0.02 0.23 0.75 -0.75 4.35 4.60 3kxqA1 LEU 128 HB2 0.11 0.03 -0.17 -0.04 1.64 1.56 3kxqA1 LEU 128 HB3 0.08 -0.14 0.05 -0.04 1.64 1.58 3kxqA1 LEU 128 HG 0.01 0.07 -0.22 -0.04 1.64 1.45 3kxqA1 LEU 128 HD13 0.15 -0.01 -0.22 -0.04 0.93 0.82 3kxqA1 LEU 128 HD23 0.07 -0.01 -0.36 -0.04 0.89 0.55 3kxqA1 ILE 129 H 0.02 0.75 0.21 -0.55 8.25 8.69 3kxqA1 ILE 129 HA 0.01 0.16 0.69 -0.75 4.18 4.28 3kxqA1 ILE 129 HB 0.02 -0.00 0.08 -0.04 1.89 1.95 3kxqA1 ILE 129 HG12 -0.04 -0.04 -0.12 -0.04 1.49 1.25 3kxqA1 ILE 129 HG13 0.01 0.04 -0.18 -0.04 1.21 1.04 3kxqA1 ILE 129 HG23 0.00 -0.01 -0.26 -0.04 0.93 0.63 3kxqA1 ILE 129 HD13 -0.00 0.02 -0.08 -0.04 0.88 0.78 3kxqA1 CYS 130 H 0.01 0.54 0.30 -0.55 8.50 8.80 3kxqA1 CYS 130 HA -0.00 0.26 0.90 -0.75 4.58 4.99 3kxqA1 CYS 130 HB2 -0.04 0.07 -0.36 -0.04 2.97 2.59 3kxqA1 CYS 130 HB3 -0.12 -0.06 -0.07 -0.04 2.97 2.68 3kxqA1 VAL 131 H 0.02 0.65 0.42 -0.55 8.24 8.78 3kxqA1 VAL 131 HA 0.02 0.17 0.72 -0.75 4.13 4.29 3kxqA1 VAL 131 HB 0.09 -0.11 0.06 -0.04 2.12 2.12 3kxqA1 VAL 131 HG13 0.05 0.03 -0.31 -0.04 0.97 0.69 3kxqA1 VAL 131 HG23 0.14 0.01 -0.11 -0.04 0.95 0.95 3kxqA1 GLY 132 H 0.06 0.24 0.15 -0.55 8.43 8.33 3kxqA1 GLY 132 HA2 0.26 -0.03 0.29 -0.51 4.01 4.03 3kxqA1 GLY 132 HA3 -0.07 0.31 0.77 -0.51 4.01 4.52 3kxqA1 GLU 133 H 0.22 0.14 0.20 -0.55 8.60 8.61 3kxqA1 GLU 133 HA 0.09 0.19 0.75 -0.75 4.29 4.56 3kxqA1 GLU 133 HB2 0.12 -0.03 0.03 -0.04 2.09 2.16 3kxqA1 GLU 133 HB3 0.16 0.05 0.05 -0.04 1.99 2.21 3kxqA1 GLU 133 HG2 0.34 0.11 -0.31 -0.04 2.34 2.45 3kxqA1 GLU 133 HG3 0.18 -0.04 -0.14 -0.04 2.34 2.30 3kxqA1 THR 134 H 0.08 0.13 0.17 -0.55 8.28 8.11 3kxqA1 THR 134 HA 0.08 0.17 0.46 -0.75 4.39 4.34 3kxqA1 THR 134 HB 0.06 0.01 0.16 -0.04 4.32 4.51 3kxqA1 THR 134 HG23 0.03 0.06 0.05 -0.04 1.22 1.32 3kxqA1 LEU 135 H 0.13 0.28 0.10 -0.55 8.37 8.33 3kxqA1 LEU 135 HA 0.26 0.09 0.57 -0.75 4.35 4.51 3kxqA1 LEU 135 HB2 0.17 0.14 0.15 -0.04 1.64 2.06 3kxqA1 LEU 135 HB3 0.09 -0.01 0.11 -0.04 1.64 1.78 3kxqA1 LEU 135 HG 0.06 -0.04 -0.14 -0.04 1.64 1.48 3kxqA1 LEU 135 HD13 0.14 0.04 0.08 -0.04 0.93 1.14 3kxqA1 LEU 135 HD23 0.07 0.04 0.01 -0.04 0.89 0.97 3kxqA1 GLU 136 H 0.06 0.11 -0.09 -0.55 8.60 8.14 3kxqA1 GLU 136 HA 0.02 0.15 0.34 -0.75 4.29 4.05 3kxqA1 GLU 137 H 0.06 -0.03 -0.36 -0.55 8.60 7.72 3kxqA1 GLU 137 HA 0.02 0.16 0.39 -0.75 4.29 4.11 3kxqA1 GLU 137 HB2 0.08 -0.08 0.08 -0.04 2.09 2.13 3kxqA1 GLU 137 HB3 0.05 0.02 -0.11 -0.04 1.99 1.91 3kxqA1 GLU 137 HG2 0.03 0.11 -0.01 -0.04 2.34 2.43 3kxqA1 GLU 137 HG3 0.04 -0.04 -0.01 -0.04 2.34 2.29 3kxqA1 ARG 138 H 0.07 0.50 -0.22 -0.55 8.46 8.26 3kxqA1 ARG 138 HA -0.03 -0.08 0.49 -0.75 4.34 3.95 3kxqA1 ARG 138 HB2 -0.01 -0.07 0.06 -0.04 1.90 1.83 3kxqA1 ARG 138 HB3 -0.01 0.11 0.21 -0.04 1.80 2.06 3kxqA1 ARG 138 HG2 -0.83 0.00 -0.02 -0.04 1.67 0.78 3kxqA1 ARG 138 HG3 -0.30 0.08 -0.21 -0.04 1.67 1.20 3kxqA1 ARG 138 HD2 -0.55 0.05 -0.04 -0.04 3.22 2.65 3kxqA1 ARG 138 HD3 -0.23 -0.05 0.04 -0.04 3.22 2.93 3kxqA1 LYS 139 H -0.02 0.70 -0.01 -0.55 8.42 8.54 3kxqA1 LYS 139 HA -0.06 0.03 0.38 -0.75 4.32 3.91 3kxqA1 SER 140 H -0.01 0.30 -0.43 -0.55 8.46 7.77 3kxqA1 SER 140 HA -0.02 0.13 0.59 -0.75 4.49 4.45 3kxqA1 SER 140 HB2 0.00 0.00 0.10 -0.04 3.95 4.02 3kxqA1 SER 140 HB3 -0.00 -0.03 0.12 -0.04 3.93 3.97 3kxqA1 ASN 141 H -0.04 0.52 -0.46 -0.55 8.53 8.00 3kxqA1 ASN 141 HA -0.05 -0.01 0.37 -0.75 4.76 4.32 3kxqA1 ASN 141 HB2 -0.03 0.17 -0.10 -0.04 2.88 2.88 3kxqA1 ASN 141 HB3 -0.04 -0.08 0.27 -0.04 2.79 2.90 3kxqA1 ASN 141 HD21 -0.06 -0.00 0.04 -0.04 7.03 6.97 3kxqA1 ASN 141 HD22 -0.06 -0.10 0.09 -0.04 7.74 7.63 3kxqA1 LYS 142 H -0.01 0.61 -0.07 -0.55 8.42 8.39 3kxqA1 LYS 142 HA -0.02 0.22 0.84 -0.75 4.32 4.60 3kxqA1 VAL 143 H -0.03 0.22 -0.19 -0.55 8.24 7.69 3kxqA1 VAL 143 HA 0.04 -0.01 0.21 -0.75 4.13 3.62 3kxqA1 VAL 143 HB -0.07 0.05 0.05 -0.04 2.12 2.10 3kxqA1 VAL 143 HG13 0.06 0.00 -0.09 -0.04 0.97 0.90 3kxqA1 VAL 143 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 3kxqA1 LEU 144 H -0.14 0.18 -0.19 -0.55 8.37 7.67 3kxqA1 LEU 144 HA -0.48 0.09 0.32 -0.75 4.35 3.52 3kxqA1 LEU 144 HB2 -0.20 0.05 0.04 -0.04 1.64 1.48 3kxqA1 LEU 144 HB3 -0.57 0.07 0.00 -0.04 1.64 1.10 3kxqA1 LEU 144 HG -0.30 -0.08 -0.00 -0.04 1.64 1.22 3kxqA1 LEU 144 HD13 -0.27 0.03 -0.02 -0.04 0.93 0.63 3kxqA1 LEU 144 HD23 -0.99 -0.00 -0.11 -0.04 0.89 -0.26 3kxqA1 ASP 145 H -0.04 0.10 -0.25 -0.55 8.40 7.66 3kxqA1 ASP 145 HA 0.04 0.09 0.41 -0.75 4.63 4.42 3kxqA1 ASP 145 HB2 0.00 0.05 0.13 -0.04 2.71 2.85 3kxqA1 ASP 145 HB3 0.02 0.02 0.01 -0.04 2.70 2.70 3kxqA1 VAL 146 H 0.01 0.56 -0.16 -0.55 8.24 8.11 3kxqA1 VAL 146 HA 0.04 0.04 0.41 -0.75 4.13 3.87 3kxqA1 VAL 146 HB 0.05 0.08 0.11 -0.04 2.12 2.32 3kxqA1 VAL 146 HG13 0.06 -0.03 -0.19 -0.04 0.97 0.77 3kxqA1 VAL 146 HG23 0.04 0.01 0.02 -0.04 0.95 0.97 3kxqA1 LEU 147 H 0.04 0.61 -0.05 -0.55 8.37 8.41 3kxqA1 LEU 147 HA 0.10 -0.04 0.43 -0.75 4.35 4.09 3kxqA1 LEU 147 HB2 0.06 0.08 0.09 -0.04 1.64 1.84 3kxqA1 LEU 147 HB3 0.18 0.02 -0.05 -0.04 1.64 1.75 3kxqA1 LEU 147 HG 0.07 0.06 0.04 -0.04 1.64 1.76 3kxqA1 LEU 147 HD13 -0.15 -0.01 -0.09 -0.04 0.93 0.65 3kxqA1 LEU 147 HD23 0.18 -0.02 -0.10 -0.04 0.89 0.90 3kxqA1 THR 148 H 0.16 0.60 -0.19 -0.55 8.28 8.31 3kxqA1 THR 148 HA 0.14 0.03 0.50 -0.75 4.39 4.31 3kxqA1 THR 148 HB 0.11 0.11 0.17 -0.04 4.32 4.67 3kxqA1 THR 148 HG23 0.06 -0.01 -0.10 -0.04 1.22 1.13 3kxqA1 ARG 149 H 0.06 0.46 -0.14 -0.55 8.46 8.29 3kxqA1 ARG 149 HA 0.03 0.05 0.48 -0.75 4.34 4.15 3kxqA1 ARG 149 HB2 0.03 0.02 0.13 -0.04 1.90 2.04 3kxqA1 ARG 149 HB3 0.04 0.07 0.21 -0.04 1.80 2.07 3kxqA1 ARG 149 HG2 0.02 -0.04 -0.20 -0.04 1.67 1.40 3kxqA1 ARG 149 HG3 0.02 -0.00 0.04 -0.04 1.67 1.69 3kxqA1 ARG 149 HD2 0.01 -0.05 -0.00 -0.04 3.22 3.14 3kxqA1 ARG 149 HD3 0.02 0.02 0.01 -0.04 3.22 3.22 3kxqA1 GLN 150 H 0.06 0.69 0.05 -0.55 8.47 8.72 3kxqA1 GLN 150 HA 0.03 -0.04 0.37 -0.75 4.36 3.97 3kxqA1 GLN 150 HB2 0.07 0.01 0.12 -0.04 2.15 2.30 3kxqA1 GLN 150 HB3 0.04 0.02 0.00 -0.04 2.02 2.04 3kxqA1 GLN 150 HG2 0.03 -0.05 0.06 -0.04 2.40 2.40 3kxqA1 GLN 150 HG3 0.05 0.14 0.06 -0.04 2.39 2.60 3kxqA1 GLN 150 HE21 0.02 0.08 0.08 -0.04 6.97 7.11 3kxqA1 GLN 150 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 3kxqA1 LEU 151 H 0.07 0.70 -0.14 -0.55 8.37 8.45 3kxqA1 LEU 151 HA 0.06 0.02 0.40 -0.75 4.35 4.07 3kxqA1 LEU 151 HB2 0.06 0.11 0.10 -0.04 1.64 1.87 3kxqA1 LEU 151 HB3 0.06 -0.00 -0.06 -0.04 1.64 1.59 3kxqA1 LEU 151 HG 0.09 -0.07 0.02 -0.04 1.64 1.64 3kxqA1 LEU 151 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.84 3kxqA1 LEU 151 HD23 0.07 -0.00 -0.09 -0.04 0.89 0.83 3kxqA1 GLU 152 H 0.03 0.40 -0.21 -0.55 8.60 8.28 3kxqA1 GLU 152 HA 0.01 0.05 0.39 -0.75 4.29 3.99 3kxqA1 GLU 152 HB2 -0.00 0.02 0.14 -0.04 2.09 2.21 3kxqA1 GLU 152 HB3 0.01 0.01 0.19 -0.04 1.99 2.16 3kxqA1 GLU 152 HG2 -0.01 -0.07 -0.02 -0.04 2.34 2.20 3kxqA1 GLU 152 HG3 -0.00 0.01 -0.23 -0.04 2.34 2.08 3kxqA1 GLY 153 H 0.02 0.56 -0.06 -0.55 8.43 8.40 3kxqA1 GLY 153 HA2 0.00 0.04 0.20 -0.51 4.01 3.74 3kxqA1 GLY 153 HA3 0.00 -0.12 0.26 -0.51 4.01 3.64 3kxqA1 SER 154 H 0.02 0.52 -0.20 -0.55 8.46 8.26 3kxqA1 SER 154 HA -0.02 0.08 0.36 -0.75 4.49 4.15 3kxqA1 SER 154 HB2 0.02 0.18 0.04 -0.04 3.95 4.15 3kxqA1 SER 154 HB3 -0.01 -0.08 -0.07 -0.04 3.93 3.72 3kxqA1 LEU 155 H 0.05 0.33 -0.33 -0.55 8.37 7.87 3kxqA1 LEU 155 HA 0.02 0.09 0.70 -0.75 4.35 4.40 3kxqA1 LEU 155 HB2 0.18 0.19 0.12 -0.04 1.64 2.09 3kxqA1 LEU 155 HB3 0.27 0.03 -0.06 -0.04 1.64 1.84 3kxqA1 LEU 155 HG 0.08 -0.01 -0.06 -0.04 1.64 1.61 3kxqA1 LEU 155 HD13 0.06 -0.01 -0.17 -0.04 0.93 0.77 3kxqA1 LEU 155 HD23 0.16 -0.02 -0.09 -0.04 0.89 0.90 3kxqA1 PRO 156 HA 0.06 0.07 0.62 -0.51 4.44 4.68 3kxqA1 PRO 156 HB2 0.19 0.17 -0.09 -0.04 2.28 2.51 3kxqA1 PRO 156 HB3 -0.04 -0.04 0.10 -0.04 2.02 1.99 3kxqA1 PRO 156 HG2 -1.12 -0.01 -0.03 -0.04 2.03 0.83 3kxqA1 PRO 156 HG3 -0.34 0.12 0.11 -0.04 2.03 1.88 3kxqA1 PRO 156 HD2 -0.07 0.03 0.12 -0.04 3.68 3.72 3kxqA1 PRO 156 HD3 -0.19 0.26 0.30 -0.04 3.65 3.98 3kxqA1 ASP 157 H 0.14 0.08 0.15 -0.55 8.40 8.21 3kxqA1 ASP 157 HA 0.27 0.07 0.59 -0.75 4.63 4.81 3kxqA1 ASP 157 HB2 0.12 -0.02 0.06 -0.04 2.71 2.83 3kxqA1 ASP 157 HB3 0.11 0.00 0.04 -0.04 2.70 2.82 3kxqA1 GLY 158 H 0.24 0.15 0.12 -0.55 8.43 8.40 3kxqA1 GLY 158 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.74 3kxqA1 GLY 158 HA3 0.05 0.17 0.77 -0.51 4.01 4.49 3kxqA1 ALA 159 H 0.14 0.21 -0.13 -0.55 8.40 8.08 3kxqA1 ALA 159 HA -0.32 0.03 0.27 -0.75 4.34 3.56 3kxqA1 ALA 159 HB3 -0.40 0.02 -0.01 -0.04 1.41 0.98 3kxqA1 THR 160 H -0.33 0.15 0.20 -0.55 8.28 7.76 3kxqA1 THR 160 HA -0.26 0.24 0.78 -0.75 4.39 4.39 3kxqA1 THR 160 HB -0.17 -0.04 0.14 -0.04 4.32 4.21 3kxqA1 THR 160 HG23 -0.26 0.10 -0.17 -0.04 1.22 0.86 3kxqA1 ALA 161 H -0.11 0.18 0.10 -0.55 8.40 8.02 3kxqA1 ALA 161 HA -0.07 0.14 0.37 -0.75 4.34 4.02 3kxqA1 ALA 161 HB3 -0.03 0.09 -0.04 -0.04 1.41 1.39 3kxqA1 GLU 162 H -0.13 -0.08 -0.32 -0.55 8.60 7.53 3kxqA1 GLU 162 HA -0.05 0.21 0.64 -0.75 4.29 4.34 3kxqA1 GLU 162 HB2 -0.13 -0.06 0.05 -0.04 2.09 1.90 3kxqA1 GLU 162 HB3 -0.09 0.06 0.01 -0.04 1.99 1.94 3kxqA1 GLU 162 HG2 -0.06 0.02 -0.01 -0.04 2.34 2.25 3kxqA1 GLU 162 HG3 -0.04 0.08 -0.04 -0.04 2.34 2.31 3kxqA1 ASN 163 H -0.19 0.03 -0.13 -0.55 8.53 7.69 3kxqA1 ASN 163 HA -0.11 0.28 0.68 -0.75 4.76 4.85 3kxqA1 ASN 163 HB2 -0.62 0.07 0.12 -0.04 2.88 2.42 3kxqA1 ASN 163 HB3 -0.46 -0.01 -0.06 -0.04 2.79 2.22 3kxqA1 ASN 163 HD21 -1.49 0.29 -0.03 -0.04 7.03 5.76 3kxqA1 ASN 163 HD22 -1.27 0.00 -0.01 -0.04 7.74 6.42 3kxqA1 ILE 164 H -0.05 0.35 -0.00 -0.55 8.25 7.99 3kxqA1 ILE 164 HA 0.10 0.28 0.80 -0.75 4.18 4.60 3kxqA1 ILE 164 HB 0.06 0.03 0.04 -0.04 1.89 1.98 3kxqA1 ILE 164 HG12 -0.08 -0.05 -0.03 -0.04 1.49 1.30 3kxqA1 ILE 164 HG13 -0.04 0.02 -0.27 -0.04 1.21 0.88 3kxqA1 ILE 164 HG23 0.37 -0.04 -0.13 -0.04 0.93 1.09 3kxqA1 ILE 164 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 3kxqA1 ILE 165 H 0.00 0.65 0.38 -0.55 8.25 8.74 3kxqA1 ILE 165 HA -0.05 0.17 0.64 -0.75 4.18 4.18 3kxqA1 ILE 165 HB -0.11 -0.12 -0.05 -0.04 1.89 1.58 3kxqA1 ILE 165 HG12 -0.24 0.08 -0.03 -0.04 1.49 1.25 3kxqA1 ILE 165 HG13 -0.13 -0.02 -0.65 -0.04 1.21 0.37 3kxqA1 ILE 165 HG23 -0.16 -0.01 -0.25 -0.04 0.93 0.47 3kxqA1 ILE 165 HD13 -0.86 -0.01 -0.21 -0.04 0.88 -0.23 3kxqA1 ILE 166 H 0.01 0.71 0.25 -0.55 8.25 8.67 3kxqA1 ILE 166 HA 0.03 0.28 0.98 -0.75 4.18 4.72 3kxqA1 ILE 166 HB 0.04 0.02 0.06 -0.04 1.89 1.96 3kxqA1 ILE 166 HG12 0.04 0.02 -0.11 -0.04 1.49 1.40 3kxqA1 ILE 166 HG13 0.03 -0.04 -0.31 -0.04 1.21 0.85 3kxqA1 ILE 166 HG23 0.05 -0.03 -0.25 -0.04 0.93 0.66 3kxqA1 ILE 166 HD13 0.05 0.00 -0.14 -0.04 0.88 0.75 3kxqA1 ALA 167 H 0.04 0.74 0.19 -0.55 8.40 8.81 3kxqA1 ALA 167 HA 0.09 0.26 0.92 -0.75 4.34 4.85 3kxqA1 ALA 167 HB3 0.03 -0.02 -0.18 -0.04 1.41 1.19 3kxqA1 TYR 168 H 0.18 0.66 0.23 -0.55 8.29 8.81 3kxqA1 TYR 168 HA -0.03 0.18 0.87 -0.75 4.56 4.82 3kxqA1 TYR 168 HB2 -0.09 0.04 -0.00 -0.04 3.06 2.96 3kxqA1 TYR 168 HB3 0.12 0.05 0.17 -0.04 2.98 3.28 3kxqA1 TYR 168 HD2 0.25 0.04 -0.08 -0.04 7.15 7.32 3kxqA1 TYR 168 HE2 0.22 -0.08 -0.08 -0.04 6.85 6.87 3kxqA1 GLU 169 H -0.25 0.86 0.31 -0.55 8.60 8.97 3kxqA1 GLU 169 HA -0.55 0.16 0.60 -0.75 4.29 3.74 3kxqA1 GLU 169 HB2 -0.28 0.02 0.08 -0.04 2.09 1.87 3kxqA1 GLU 169 HB3 -0.36 -0.05 -0.16 -0.04 1.99 1.39 3kxqA1 GLU 169 HG2 -0.32 0.22 -0.11 -0.04 2.34 2.10 3kxqA1 GLU 169 HG3 -0.25 0.06 -0.17 -0.04 2.34 1.93 3kxqA1 PRO 170 HA -0.52 0.02 0.73 -0.51 4.44 4.15 3kxqA1 PRO 170 HB2 -2.09 0.01 0.16 -0.04 2.28 0.33 3kxqA1 PRO 170 HB3 -0.08 0.03 0.11 -0.04 2.02 2.04 3kxqA1 PRO 170 HG2 -0.52 -0.01 0.13 -0.04 2.03 1.60 3kxqA1 PRO 170 HG3 0.11 0.09 0.07 -0.04 2.03 2.26 3kxqA1 PRO 170 HD2 -0.68 0.10 0.09 -0.04 3.68 3.14 3kxqA1 PRO 170 HD3 -0.78 0.20 -0.06 -0.04 3.65 2.97 3kxqA1 VAL 171 H -0.29 0.44 0.10 -0.55 8.24 7.95 3kxqA1 VAL 171 HA -0.24 0.03 0.32 -0.75 4.13 3.48 3kxqA1 VAL 171 HB -0.03 -0.00 -0.07 -0.04 2.12 1.97 3kxqA1 VAL 171 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.80 3kxqA1 VAL 171 HG23 -0.13 0.02 -0.11 -0.04 0.95 0.69 3kxqA1 TRP 172 H 0.07 0.39 -0.18 -0.55 7.97 7.70 3kxqA1 TRP 172 HA 0.00 -0.13 0.14 -0.75 4.62 3.87 3kxqA1 TRP 172 HB2 0.02 0.03 0.04 -0.04 3.23 3.27 3kxqA1 TRP 172 HB3 0.02 0.03 -0.35 -0.04 3.23 2.88 3kxqA1 TRP 172 HD1 0.06 -0.01 -0.06 -0.04 7.22 7.16 3kxqA1 TRP 172 HE1 0.16 -0.01 0.01 -0.04 10.20 10.32 3kxqA1 TRP 172 HE3 0.02 -0.01 0.06 -0.04 7.59 7.63 3kxqA1 TRP 172 HZ2 0.13 0.01 0.15 -0.04 7.44 7.69 3kxqA1 TRP 172 HZ3 0.03 0.01 0.74 -0.04 7.13 7.87 3kxqA1 TRP 172 HH2 0.06 0.07 11.36 -0.04 7.19 18.64 3kxqA1 THR 181 HA 0.05 0.05 0.24 -0.75 4.39 3.98 3kxqA1 THR 181 HB 0.03 -0.04 0.11 -0.04 4.32 4.38 3kxqA1 THR 181 HG23 0.05 0.04 0.08 -0.04 1.22 1.34 3kxqA1 SER 182 H -0.00 0.18 0.12 -0.55 8.46 8.21 3kxqA1 SER 182 HA -0.07 0.12 0.46 -0.75 4.49 4.24 3kxqA1 SER 182 HB2 -0.04 0.13 0.07 -0.04 3.95 4.06 3kxqA1 SER 182 HB3 -0.03 0.02 0.10 -0.04 3.93 3.98 3kxqA1 ALA 183 H 0.01 0.08 -0.16 -0.55 8.40 7.79 3kxqA1 ALA 183 HA 0.01 0.14 0.59 -0.75 4.34 4.33 3kxqA1 ALA 183 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 3kxqA1 ASP 184 H 0.04 0.11 -0.14 -0.55 8.40 7.87 3kxqA1 ASP 184 HA 0.06 0.01 0.45 -0.75 4.63 4.40 3kxqA1 ASP 184 HB2 0.19 0.31 0.15 -0.04 2.71 3.33 3kxqA1 ASP 184 HB3 0.26 -0.07 -0.01 -0.04 2.70 2.84 3kxqA1 VAL 185 H 0.06 0.53 -0.18 -0.55 8.24 8.10 3kxqA1 VAL 185 HA 0.25 -0.03 0.36 -0.75 4.13 3.95 3kxqA1 VAL 185 HB -0.11 0.06 0.15 -0.04 2.12 2.18 3kxqA1 VAL 185 HG13 -0.23 0.01 -0.09 -0.04 0.97 0.63 3kxqA1 VAL 185 HG23 -0.22 0.04 0.02 -0.04 0.95 0.75 3kxqA1 ALA 186 H 0.02 0.58 -0.09 -0.55 8.40 8.36 3kxqA1 ALA 186 HA 0.06 0.18 0.40 -0.75 4.34 4.22 3kxqA1 ALA 186 HB3 0.02 0.01 0.15 -0.04 1.41 1.55 3kxqA1 GLU 187 H 0.06 0.49 -0.22 -0.55 8.60 8.38 3kxqA1 GLU 187 HA 0.07 0.00 0.38 -0.75 4.29 3.98 3kxqA1 GLU 187 HB2 0.02 0.09 0.17 -0.04 2.09 2.33 3kxqA1 GLU 187 HB3 0.00 0.00 -0.01 -0.04 1.99 1.95 3kxqA1 GLU 187 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 3kxqA1 GLU 187 HG3 0.03 0.12 0.09 -0.04 2.34 2.53 3kxqA1 VAL 188 H 0.06 0.60 -0.07 -0.55 8.24 8.28 3kxqA1 VAL 188 HA -0.07 -0.03 0.39 -0.75 4.13 3.66 3kxqA1 VAL 188 HB -0.05 0.14 0.13 -0.04 2.12 2.29 3kxqA1 VAL 188 HG13 -1.05 -0.02 -0.19 -0.04 0.97 -0.33 3kxqA1 VAL 188 HG23 -0.12 -0.01 0.01 -0.04 0.95 0.78 3kxqA1 HIS 189 H 0.27 0.73 -0.10 -0.55 8.41 8.76 3kxqA1 HIS 189 HA 0.07 -0.03 0.39 -0.75 4.63 4.30 3kxqA1 HIS 189 HB2 0.11 0.16 0.07 -0.04 3.26 3.56 3kxqA1 HIS 189 HB3 0.15 0.15 -0.08 -0.04 3.20 3.37 3kxqA1 HIS 189 HD2 0.16 -0.04 0.03 -0.04 6.97 7.08 3kxqA1 HIS 189 HE1 0.22 -0.06 -0.72 -0.04 7.75 7.14 3kxqA1 ALA 190 H 0.19 0.62 -0.13 -0.55 8.40 8.53 3kxqA1 ALA 190 HA -0.08 0.05 0.56 -0.75 4.34 4.11 3kxqA1 ALA 190 HB3 0.14 0.02 0.09 -0.04 1.41 1.61 3kxqA1 PHE 191 H 0.21 0.47 -0.25 -0.55 8.34 8.22 3kxqA1 PHE 191 HA 0.01 -0.01 0.41 -0.75 4.62 4.28 3kxqA1 PHE 191 HB2 -0.02 0.04 0.12 -0.04 3.15 3.26 3kxqA1 PHE 191 HB3 -0.04 0.14 0.21 -0.04 3.06 3.33 3kxqA1 PHE 191 HD2 -0.03 0.04 -0.11 -0.04 7.28 7.14 3kxqA1 PHE 191 HE2 -0.00 -0.01 -0.08 -0.04 7.38 7.25 3kxqA1 PHE 191 HZ 0.01 0.03 -0.03 -0.04 7.32 7.28 3kxqA1 ILE 192 H 0.14 0.63 -0.07 -0.55 8.25 8.39 3kxqA1 ILE 192 HA 0.02 -0.03 0.28 -0.75 4.18 3.69 3kxqA1 ILE 192 HB -0.04 0.14 0.10 -0.04 1.89 2.05 3kxqA1 ILE 192 HG12 0.08 -0.07 -0.06 -0.04 1.49 1.40 3kxqA1 ILE 192 HG13 0.04 0.15 0.03 -0.04 1.21 1.38 3kxqA1 ILE 192 HG23 0.02 0.00 -0.17 -0.04 0.93 0.73 3kxqA1 ILE 192 HD13 -0.18 -0.02 -0.13 -0.04 0.88 0.50 3kxqA1 HIS 193 H 0.08 0.71 -0.13 -0.55 8.41 8.52 3kxqA1 HIS 193 HA -0.03 0.10 0.41 -0.75 4.63 4.36 3kxqA1 HIS 193 HB2 -0.18 0.12 0.16 -0.04 3.26 3.32 3kxqA1 HIS 193 HB3 -0.36 0.06 0.19 -0.04 3.20 3.05 3kxqA1 HIS 193 HD2 0.04 0.11 0.06 -0.04 6.97 7.14 3kxqA1 HIS 193 HE1 0.05 -0.04 -0.00 -0.04 7.75 7.71 3kxqA1 HIS 194 H 0.04 0.56 -0.23 -0.55 8.41 8.23 3kxqA1 HIS 194 HA -0.16 0.00 0.38 -0.75 4.63 4.10 3kxqA1 HIS 194 HB2 -0.08 0.00 0.11 -0.04 3.26 3.25 3kxqA1 HIS 194 HB3 -0.20 0.00 0.13 -0.04 3.20 3.09 3kxqA1 HIS 194 HD2 -0.17 0.00 -0.15 -0.04 6.97 6.60 3kxqA1 HIS 194 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.67 3kxqA1 LYS 195 H -0.17 0.59 -0.12 -0.55 8.42 8.17 3kxqA1 LYS 195 HA -0.18 0.00 0.47 -0.75 4.32 3.86 3kxqA1 LYS 195 HB2 -0.13 0.00 0.11 -0.04 1.87 1.81 3kxqA1 LYS 195 HB3 -0.11 0.00 -0.03 -0.04 1.79 1.61 3kxqA1 LYS 195 HG2 -0.66 0.10 0.04 -0.04 1.46 0.91 3kxqA1 LYS 195 HG3 -0.37 0.00 -0.07 -0.04 1.46 0.98 3kxqA1 LYS 195 HD2 -0.13 0.02 0.00 -0.04 1.69 1.54 3kxqA1 LYS 195 HD3 -0.19 -0.01 0.01 -0.04 1.68 1.45 3kxqA1 LYS 195 HE2 -0.40 0.00 -0.03 -0.04 2.99 2.51 3kxqA1 LYS 195 HE3 -0.08 0.00 -0.01 -0.04 2.99 2.86 3kxqA1 MET 196 H -0.07 0.60 -0.27 -0.55 8.47 8.19 3kxqA1 MET 196 HA 0.13 0.02 0.46 -0.75 4.52 4.37 3kxqA1 MET 196 HB2 -0.03 0.16 0.05 -0.04 2.15 2.28 3kxqA1 MET 196 HB3 0.08 0.03 -0.03 -0.04 2.03 2.07 3kxqA1 MET 196 HG2 0.04 0.16 -0.03 -0.04 2.63 2.76 3kxqA1 MET 196 HG3 0.07 0.05 -0.08 -0.04 2.56 2.55 3kxqA1 MET 196 HE3 0.10 0.01 -0.21 -0.04 2.10 1.95 3kxqA1 HIS 197 H -0.14 0.53 -0.12 -0.55 8.41 8.13 3kxqA1 HIS 197 HA -0.12 0.19 0.49 -0.75 4.63 4.45 3kxqA1 HIS 197 HB2 -0.31 0.04 0.04 -0.04 3.26 2.99 3kxqA1 HIS 197 HB3 -0.36 0.04 0.12 -0.04 3.20 2.97 3kxqA1 HIS 197 HD2 -0.25 0.01 -0.17 -0.04 6.97 6.52 3kxqA1 HIS 197 HE1 -0.04 -0.04 -0.09 -0.04 7.75 7.54 3kxqA1 SER 198 H -0.23 0.53 -0.21 -0.55 8.46 8.01 3kxqA1 SER 198 HA -0.26 -0.01 0.27 -0.75 4.49 3.74 3kxqA1 SER 198 HB2 -0.20 0.06 0.18 -0.04 3.95 3.95 3kxqA1 SER 198 HB3 -0.17 -0.04 0.01 -0.04 3.93 3.69 3kxqA1 ARG 199 H -0.24 0.43 -0.18 -0.55 8.46 7.92 3kxqA1 ARG 199 HA -0.33 0.09 0.63 -0.75 4.34 3.97 3kxqA1 ARG 199 HB2 -0.37 -0.04 0.05 -0.04 1.90 1.50 3kxqA1 ARG 199 HB3 -0.75 0.04 0.07 -0.04 1.80 1.12 3kxqA1 ARG 199 HG2 -1.83 -0.01 -0.21 -0.04 1.67 -0.42 3kxqA1 ARG 199 HG3 -0.54 -0.05 0.04 -0.04 1.67 1.09 3kxqA1 ARG 199 HD2 -0.28 -0.05 -0.03 -0.04 3.22 2.82 3kxqA1 ARG 199 HD3 -0.50 0.03 -0.07 -0.04 3.22 2.64 3kxqA1 PHE 200 H -0.13 0.58 0.02 -0.55 8.34 8.26 3kxqA1 PHE 200 HA -0.08 0.15 0.78 -0.75 4.62 4.72 3kxqA1 PHE 200 HB2 -0.06 0.07 0.05 -0.04 3.15 3.17 3kxqA1 PHE 200 HB3 -0.05 -0.07 0.07 -0.04 3.06 2.96 3kxqA1 PHE 200 HD2 -0.03 0.01 0.00 -0.04 7.28 7.22 3kxqA1 PHE 200 HE2 0.02 -0.09 -0.02 -0.04 7.38 7.25 3kxqA1 PHE 200 HZ 0.05 0.13 -0.12 -0.04 7.32 7.34 3kxqA1 GLY 201 H -0.24 0.53 -0.09 -0.55 8.43 8.08 3kxqA1 GLY 201 HA2 -0.50 0.16 0.35 -0.51 4.01 3.52 3kxqA1 GLY 201 HA3 -0.14 -0.01 0.42 -0.51 4.01 3.77 3kxqA1 ASP 202 H -0.02 0.16 0.20 -0.55 8.40 8.20 3kxqA1 ASP 202 HA 0.16 0.08 0.42 -0.75 4.63 4.53 3kxqA1 ASP 202 HB2 0.03 -0.02 0.15 -0.04 2.71 2.83 3kxqA1 ASP 202 HB3 0.05 0.06 -0.00 -0.04 2.70 2.76 3kxqA1 GLU 203 H 0.02 0.17 -0.06 -0.55 8.60 8.18 3kxqA1 GLU 203 HA 0.01 0.08 0.49 -0.75 4.29 4.12 3kxqA1 GLY 204 H 0.06 0.30 -0.70 -0.55 8.43 7.54 3kxqA1 GLY 204 HA2 0.04 0.01 0.30 -0.51 4.01 3.85 3kxqA1 GLY 204 HA3 0.12 0.19 -0.05 -0.51 4.01 3.76 3kxqA1 ALA 205 H 0.07 0.31 -0.34 -0.55 8.40 7.90 3kxqA1 ALA 205 HA -0.05 0.04 0.47 -0.75 4.34 4.04 3kxqA1 ALA 205 HB3 0.12 0.02 0.09 -0.04 1.41 1.60 3kxqA1 LYS 206 H 0.06 0.29 -0.65 -0.55 8.42 7.56 3kxqA1 LYS 206 HA 0.09 0.17 0.69 -0.75 4.32 4.51 3kxqA1 LYS 206 HB2 0.02 0.06 0.09 -0.04 1.87 2.00 3kxqA1 LYS 206 HB3 0.03 -0.03 0.13 -0.04 1.79 1.88 3kxqA1 LYS 206 HG2 0.05 0.02 -0.04 -0.04 1.46 1.45 3kxqA1 LYS 206 HG3 0.06 0.09 -0.05 -0.04 1.46 1.52 3kxqA1 LYS 206 HD2 0.01 -0.08 0.03 -0.04 1.69 1.62 3kxqA1 LYS 206 HD3 0.02 -0.00 0.01 -0.04 1.68 1.66 3kxqA1 LYS 206 HE2 0.03 0.03 -0.04 -0.04 2.99 2.97 3kxqA1 LYS 206 HE3 0.03 -0.02 -0.11 -0.04 2.99 2.85 3kxqA1 ILE 207 H 0.06 0.33 -0.29 -0.55 8.25 7.79 3kxqA1 ILE 207 HA -0.00 0.09 0.58 -0.75 4.18 4.10 3kxqA1 ILE 207 HB 0.04 0.07 0.05 -0.04 1.89 2.01 3kxqA1 ILE 207 HG12 -0.09 0.05 -0.28 -0.04 1.49 1.13 3kxqA1 ILE 207 HG13 -0.04 0.04 -0.05 -0.04 1.21 1.13 3kxqA1 ILE 207 HG23 0.00 0.02 -0.25 -0.04 0.93 0.67 3kxqA1 ILE 207 HD13 -0.16 -0.03 -0.16 -0.04 0.88 0.50 3kxqA1 ARG 208 H -0.00 0.20 0.24 -0.55 8.46 8.35 3kxqA1 ARG 208 HA 0.08 0.00 0.48 -0.75 4.34 4.14 3kxqA1 ARG 208 HB2 -0.06 0.00 0.11 -0.04 1.90 1.91 3kxqA1 ARG 208 HB3 0.05 0.00 -0.06 -0.04 1.80 1.75 3kxqA1 ARG 208 HG2 0.07 0.00 -0.01 -0.04 1.67 1.69 3kxqA1 ARG 208 HG3 0.03 0.00 0.08 -0.04 1.67 1.74 3kxqA1 ARG 208 HD2 -0.02 -0.10 -0.03 -0.04 3.22 3.02 3kxqA1 ARG 208 HD3 0.08 0.11 0.03 -0.04 3.22 3.40 3kxqA1 LEU 209 H 0.14 0.24 0.15 -0.55 8.37 8.35 3kxqA1 LEU 209 HA 0.10 0.24 0.90 -0.75 4.35 4.83 3kxqA1 LEU 209 HB2 0.29 0.18 0.24 -0.04 1.64 2.31 3kxqA1 LEU 209 HB3 0.07 -0.08 0.02 -0.04 1.64 1.60 3kxqA1 LEU 209 HG 0.16 0.17 -0.09 -0.04 1.64 1.84 3kxqA1 LEU 209 HD13 0.13 -0.02 -0.01 -0.04 0.93 1.00 3kxqA1 LEU 209 HD23 0.06 0.00 -0.28 -0.04 0.89 0.64 3kxqA1 LEU 210 H 0.15 0.81 0.32 -0.55 8.37 9.10 3kxqA1 LEU 210 HA 0.23 0.19 0.46 -0.75 4.35 4.48 3kxqA1 LEU 210 HB2 0.13 -0.13 -0.17 -0.04 1.64 1.43 3kxqA1 LEU 210 HB3 0.17 -0.06 -0.46 -0.04 1.64 1.24 3kxqA1 LEU 210 HG 0.07 0.09 -0.33 -0.04 1.64 1.43 3kxqA1 LEU 210 HD13 0.16 0.01 -0.33 -0.04 0.93 0.74 3kxqA1 LEU 210 HD23 0.16 0.02 -0.43 -0.04 0.89 0.59 3kxqA1 TYR 211 H 0.29 0.65 0.36 -0.55 8.29 9.04 3kxqA1 TYR 211 HA 0.34 0.11 0.98 -0.75 4.56 5.24 3kxqA1 TYR 211 HB2 -0.01 0.07 0.12 -0.04 3.06 3.20 3kxqA1 TYR 211 HB3 0.04 0.05 0.18 -0.04 2.98 3.21 3kxqA1 TYR 211 HD2 0.22 0.05 -0.07 -0.04 7.15 7.31 3kxqA1 TYR 211 HE2 0.05 0.06 -0.19 -0.04 6.85 6.73 3kxqA1 GLY 212 H -0.61 0.66 0.31 -0.55 8.43 8.24 3kxqA1 GLY 212 HA2 -0.22 0.34 1.06 -0.51 4.01 4.68 3kxqA1 GLY 212 HA3 -0.22 -0.09 0.23 -0.51 4.01 3.41 3kxqA1 GLY 213 H -1.95 0.03 0.02 -0.55 8.43 5.99 3kxqA1 GLY 213 HA2 -0.39 0.12 0.69 -0.51 4.01 3.92 3kxqA1 GLY 213 HA3 -0.37 0.00 0.34 -0.51 4.01 3.48 3kxqA1 SER 214 H -0.02 0.14 0.04 -0.55 8.46 8.07 3kxqA1 SER 214 HA -0.01 0.00 0.28 -0.75 4.49 4.01 3kxqA1 SER 214 HB2 0.03 0.02 0.15 -0.04 3.95 4.10 3kxqA1 SER 214 HB3 0.02 -0.01 -0.00 -0.04 3.93 3.90 3kxqA1 VAL 215 H 0.04 0.20 0.24 -0.55 8.24 8.17 3kxqA1 VAL 215 HA 0.09 0.15 0.83 -0.75 4.13 4.45 3kxqA1 VAL 215 HB 0.06 -0.07 0.06 -0.04 2.12 2.13 3kxqA1 VAL 215 HG13 0.04 0.00 -0.19 -0.04 0.97 0.78 3kxqA1 VAL 215 HG23 0.17 0.10 -0.21 -0.04 0.95 0.97 3kxqA1 LYS 216 H 0.03 0.19 0.06 -0.55 8.42 8.15 3kxqA1 LYS 216 HA 0.03 0.22 0.74 -0.75 4.32 4.55 3kxqA1 PRO 217 HA -0.02 0.14 0.45 -0.51 4.44 4.50 3kxqA1 PRO 217 HB2 0.00 0.00 0.04 -0.04 2.28 2.28 3kxqA1 PRO 217 HB3 -0.01 0.11 0.06 -0.04 2.02 2.14 3kxqA1 PRO 217 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 3kxqA1 PRO 217 HG3 0.01 0.23 0.15 -0.04 2.03 2.38 3kxqA1 PRO 217 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 3kxqA1 PRO 217 HD3 0.02 0.17 0.13 -0.04 3.65 3.94 3kxqA1 SER 218 H 0.01 0.04 -0.32 -0.55 8.46 7.64 3kxqA1 SER 218 HA 0.00 0.19 0.44 -0.75 4.49 4.37 3kxqA1 SER 218 HB2 0.01 0.05 0.04 -0.04 3.95 4.01 3kxqA1 SER 218 HB3 0.00 0.03 0.03 -0.04 3.93 3.95 3kxqA1 ASN 219 H 0.01 0.20 -0.19 -0.55 8.53 8.01 3kxqA1 ASN 219 HA 0.02 0.26 1.02 -0.75 4.76 5.31 3kxqA1 ASN 219 HB2 0.01 -0.01 0.16 -0.04 2.88 2.99 3kxqA1 ASN 219 HB3 0.02 0.02 -0.01 -0.04 2.79 2.79 3kxqA1 ASN 219 HD21 0.06 0.22 -0.07 -0.04 7.03 7.20 3kxqA1 ASN 219 HD22 0.04 -0.02 0.00 -0.04 7.74 7.73 3kxqA1 ALA 220 H 0.00 0.33 -0.17 -0.55 8.40 8.02 3kxqA1 ALA 220 HA -0.04 0.01 0.10 -0.75 4.34 3.66 3kxqA1 ALA 220 HB3 -0.07 0.07 0.05 -0.04 1.41 1.42 3kxqA1 PHE 221 H 0.10 0.15 -0.14 -0.55 8.34 7.90 3kxqA1 PHE 221 HA -0.14 0.14 0.30 -0.75 4.62 4.17 3kxqA1 PHE 221 HB2 -0.09 0.05 0.09 -0.04 3.15 3.15 3kxqA1 PHE 221 HB3 -0.06 -0.05 0.06 -0.04 3.06 2.96 3kxqA1 PHE 221 HD2 -0.08 -0.02 -0.13 -0.04 7.28 7.01 3kxqA1 PHE 221 HE2 -0.05 0.01 -0.02 -0.04 7.38 7.28 3kxqA1 PHE 221 HZ -0.03 0.06 -0.01 -0.04 7.32 7.29 3kxqA1 GLU 222 H 0.12 0.09 -0.19 -0.55 8.60 8.07 3kxqA1 GLU 222 HA 0.02 0.08 0.35 -0.75 4.29 3.99 3kxqA1 GLU 222 HB2 0.07 -0.00 0.09 -0.04 2.09 2.21 3kxqA1 GLU 222 HB3 0.00 0.08 0.09 -0.04 1.99 2.12 3kxqA1 GLU 222 HG2 -0.03 -0.01 -0.14 -0.04 2.34 2.12 3kxqA1 GLU 222 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 3kxqA1 LEU 223 H -0.07 0.41 -0.19 -0.55 8.37 7.97 3kxqA1 LEU 223 HA -0.16 -0.00 0.44 -0.75 4.35 3.87 3kxqA1 LEU 223 HB2 -0.06 0.05 0.08 -0.04 1.64 1.66 3kxqA1 LEU 223 HB3 -0.12 0.00 -0.02 -0.04 1.64 1.46 3kxqA1 LEU 223 HG -0.11 -0.03 0.01 -0.04 1.64 1.47 3kxqA1 LEU 223 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 3kxqA1 LEU 223 HD23 -0.52 -0.02 -0.05 -0.04 0.89 0.27 3kxqA1 LEU 224 H -0.18 0.68 0.00 -0.55 8.37 8.33 3kxqA1 LEU 224 HA -0.08 0.05 0.28 -0.75 4.35 3.85 3kxqA1 LEU 224 HB2 -0.36 0.07 0.04 -0.04 1.64 1.34 3kxqA1 LEU 224 HB3 -0.25 0.04 0.01 -0.04 1.64 1.39 3kxqA1 LEU 224 HG -0.12 -0.05 0.03 -0.04 1.64 1.46 3kxqA1 LEU 224 HD13 -0.36 -0.02 -0.10 -0.04 0.93 0.41 3kxqA1 LEU 224 HD23 0.06 -0.01 -0.18 -0.04 0.89 0.73 3kxqA1 SER 225 H -0.33 0.30 -0.42 -0.55 8.46 7.47 3kxqA1 SER 225 HA -0.22 0.00 0.72 -0.75 4.49 4.24 3kxqA1 SER 225 HB2 -0.31 0.00 0.13 -0.04 3.95 3.73 3kxqA1 SER 225 HB3 -0.81 0.00 0.06 -0.04 3.93 3.13 3kxqA1 THR 226 H -0.15 0.41 -0.36 -0.55 8.28 7.63 3kxqA1 THR 226 HA -0.09 -0.03 0.64 -0.75 4.39 4.15 3kxqA1 THR 226 HB -0.15 0.13 0.16 -0.04 4.32 4.42 3kxqA1 THR 226 HG23 -0.07 0.01 -0.03 -0.04 1.22 1.08 3kxqA1 ALA 227 H -0.08 0.04 0.19 -0.55 8.40 8.01 3kxqA1 ALA 227 HA -0.18 0.09 0.47 -0.75 4.34 3.96 3kxqA1 ALA 227 HB3 -0.18 -0.01 0.12 -0.04 1.41 1.29 3kxqA1 HIS 228 H -0.25 0.20 0.16 -0.55 8.41 7.98 3kxqA1 HIS 228 HA -0.05 0.07 0.27 -0.75 4.63 4.17 3kxqA1 HIS 228 HB2 0.07 0.11 -0.25 -0.04 3.26 3.15 3kxqA1 HIS 228 HB3 0.06 0.02 0.03 -0.04 3.20 3.27 3kxqA1 HIS 228 HD2 -0.59 0.11 0.03 -0.04 6.97 6.47 3kxqA1 HIS 228 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 3kxqA1 VAL 229 H -0.02 0.54 -0.45 -0.55 8.24 7.76 3kxqA1 VAL 229 HA 0.09 0.11 0.89 -0.75 4.13 4.46 3kxqA1 VAL 229 HB -0.10 0.21 0.17 -0.04 2.12 2.37 3kxqA1 VAL 229 HG13 0.00 -0.07 0.00 -0.04 0.97 0.86 3kxqA1 VAL 229 HG23 -0.55 -0.02 -0.11 -0.04 0.95 0.22 3kxqA1 ASN 230 H 0.18 0.75 0.26 -0.55 8.53 9.18 3kxqA1 ASN 230 HA 0.10 0.25 0.69 -0.75 4.76 5.04 3kxqA1 ASN 230 HB2 0.13 -0.17 0.02 -0.04 2.88 2.82 3kxqA1 ASN 230 HB3 0.10 0.11 0.06 -0.04 2.79 3.02 3kxqA1 ASN 230 HD21 0.06 -0.03 -0.14 -0.04 7.03 6.88 3kxqA1 ASN 230 HD22 0.06 0.14 -0.15 -0.04 7.74 7.74 3kxqA1 GLY 231 H 0.15 0.19 -0.03 -0.55 8.43 8.19 3kxqA1 GLY 231 HA2 0.21 0.02 0.24 -0.51 4.01 3.97 3kxqA1 GLY 231 HA3 0.20 0.43 0.80 -0.51 4.01 4.93 3kxqA1 ALA 232 H 0.17 0.46 0.39 -0.55 8.40 8.88 3kxqA1 ALA 232 HA 0.15 0.17 0.93 -0.75 4.34 4.84 3kxqA1 ALA 232 HB3 0.09 -0.00 -0.11 -0.04 1.41 1.35 3kxqA1 LEU 233 H 0.06 0.58 0.08 -0.55 8.37 8.55 3kxqA1 LEU 233 HA 0.14 0.24 0.76 -0.75 4.35 4.74 3kxqA1 LEU 233 HB2 0.09 0.01 -0.14 -0.04 1.64 1.55 3kxqA1 LEU 233 HB3 0.01 -0.05 0.04 -0.04 1.64 1.61 3kxqA1 LEU 233 HG 0.10 -0.02 -0.27 -0.04 1.64 1.41 3kxqA1 LEU 233 HD13 0.13 0.02 -0.20 -0.04 0.93 0.84 3kxqA1 LEU 233 HD23 0.09 -0.02 -0.15 -0.04 0.89 0.77 3kxqA1 ILE 234 H 0.16 0.79 0.27 -0.55 8.25 8.92 3kxqA1 ILE 234 HA 0.08 0.10 0.74 -0.75 4.18 4.35 3kxqA1 ILE 234 HB 0.28 0.05 0.03 -0.04 1.89 2.20 3kxqA1 ILE 234 HG12 0.07 -0.02 -0.20 -0.04 1.49 1.30 3kxqA1 ILE 234 HG13 0.11 -0.02 -0.37 -0.04 1.21 0.88 3kxqA1 ILE 234 HG23 0.15 0.02 -0.34 -0.04 0.93 0.71 3kxqA1 ILE 234 HD13 -0.02 0.02 -0.20 -0.04 0.88 0.63 3kxqA1 GLY 235 H 0.07 0.12 0.12 -0.55 8.43 8.18 3kxqA1 GLY 235 HA2 0.10 0.36 0.77 -0.51 4.01 4.72 3kxqA1 GLY 235 HA3 0.06 -0.01 0.40 -0.51 4.01 3.95 3kxqA1 GLY 236 H 0.03 0.14 0.16 -0.55 8.43 8.22 3kxqA1 GLY 236 HA2 -0.00 0.12 0.26 -0.51 4.01 3.88 3kxqA1 GLY 236 HA3 0.01 0.07 0.34 -0.51 4.01 3.91 3kxqA1 ALA 237 H 0.06 0.10 -0.20 -0.55 8.40 7.81 3kxqA1 ALA 237 HA 0.06 0.07 0.54 -0.75 4.34 4.25 3kxqA1 ALA 237 HB3 0.07 0.03 0.06 -0.04 1.41 1.52 3kxqA1 SER 238 H 0.14 0.54 -0.66 -0.55 8.46 7.94 3kxqA1 SER 238 HA 0.37 0.18 0.84 -0.75 4.49 5.13 3kxqA1 SER 238 HB2 0.10 -0.03 0.05 -0.04 3.95 4.02 3kxqA1 SER 238 HB3 0.31 0.00 -0.05 -0.04 3.93 4.16 3kxqA1 LEU 239 H 0.00 0.38 -0.12 -0.55 8.37 8.08 3kxqA1 LEU 239 HA -0.66 0.10 0.33 -0.75 4.35 3.36 3kxqA1 LEU 239 HB2 -0.15 0.08 0.11 -0.04 1.64 1.63 3kxqA1 LEU 239 HB3 -0.36 -0.06 0.02 -0.04 1.64 1.20 3kxqA1 LEU 239 HG -0.15 0.05 0.03 -0.04 1.64 1.53 3kxqA1 LEU 239 HD13 -0.14 -0.01 0.02 -0.04 0.93 0.76 3kxqA1 LEU 239 HD23 -0.62 0.02 -0.02 -0.04 0.89 0.22 3kxqA1 LYS 240 H 0.02 0.15 -0.24 -0.55 8.42 7.79 3kxqA1 LYS 240 HA -0.01 0.22 0.90 -0.75 4.32 4.68 3kxqA1 LYS 240 HB2 0.01 -0.06 0.05 -0.04 1.87 1.83 3kxqA1 LYS 240 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 3kxqA1 LYS 240 HG2 -0.07 -0.03 -0.28 -0.04 1.46 1.04 3kxqA1 LYS 240 HG3 -0.03 0.02 -0.04 -0.04 1.46 1.36 3kxqA1 LYS 240 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 3kxqA1 LYS 240 HD3 -0.08 0.13 0.07 -0.04 1.68 1.76 3kxqA1 LYS 240 HE2 -0.13 -0.01 -0.12 -0.04 2.99 2.68 3kxqA1 LYS 240 HE3 -0.07 -0.00 -0.04 -0.04 2.99 2.84 3kxqA1 ALA 241 H 0.07 0.22 0.07 -0.55 8.40 8.22 3kxqA1 ALA 241 HA 0.17 0.11 0.27 -0.75 4.34 4.14 3kxqA1 ALA 241 HB3 0.09 0.07 -0.06 -0.04 1.41 1.47 3kxqA1 ILE 242 H 0.06 0.06 -0.21 -0.55 8.25 7.61 3kxqA1 ILE 242 HA 0.06 0.13 0.31 -0.75 4.18 3.92 3kxqA1 ILE 242 HB 0.03 0.02 0.06 -0.04 1.89 1.96 3kxqA1 ILE 242 HG12 0.02 -0.01 -0.12 -0.04 1.49 1.35 3kxqA1 ILE 242 HG13 0.03 0.04 0.05 -0.04 1.21 1.29 3kxqA1 ILE 242 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 3kxqA1 ILE 242 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 3kxqA1 ASP 243 H 0.07 0.14 -0.30 -0.55 8.40 7.77 3kxqA1 ASP 243 HA 0.04 0.04 0.48 -0.75 4.63 4.44 3kxqA1 ASP 243 HB2 0.09 0.13 0.14 -0.04 2.71 3.03 3kxqA1 ASP 243 HB3 0.06 -0.05 0.09 -0.04 2.70 2.76 3kxqA1 PHE 244 H 0.24 0.44 0.02 -0.55 8.34 8.49 3kxqA1 PHE 244 HA 0.04 0.02 0.40 -0.75 4.62 4.33 3kxqA1 PHE 244 HB2 0.10 0.03 0.10 -0.04 3.15 3.33 3kxqA1 PHE 244 HB3 0.08 -0.02 0.05 -0.04 3.06 3.13 3kxqA1 PHE 244 HD2 0.08 -0.01 -0.15 -0.04 7.28 7.16 3kxqA1 PHE 244 HE2 0.06 0.01 -0.26 -0.04 7.38 7.14 3kxqA1 PHE 244 HZ 0.00 0.16 -0.13 -0.04 7.32 7.30 3kxqA1 LEU 245 H 0.18 0.76 -0.08 -0.55 8.37 8.69 3kxqA1 LEU 245 HA 0.03 0.05 0.35 -0.75 4.35 4.03 3kxqA1 LEU 245 HB2 0.09 0.05 0.04 -0.04 1.64 1.77 3kxqA1 LEU 245 HB3 0.08 0.02 -0.00 -0.04 1.64 1.70 3kxqA1 LEU 245 HG 0.23 -0.05 0.07 -0.04 1.64 1.85 3kxqA1 LEU 245 HD13 0.10 0.02 -0.04 -0.04 0.93 0.97 3kxqA1 LEU 245 HD23 0.21 0.06 -0.08 -0.04 0.89 1.05 3kxqA1 THR 246 H 0.02 0.32 -0.39 -0.55 8.28 7.68 3kxqA1 THR 246 HA -0.01 0.05 0.45 -0.75 4.39 4.13 3kxqA1 THR 246 HB -0.00 0.03 0.17 -0.04 4.32 4.48 3kxqA1 THR 246 HG23 -0.01 -0.03 -0.02 -0.04 1.22 1.12 3kxqA1 ILE 247 H -0.09 0.46 -0.20 -0.55 8.25 7.87 3kxqA1 ILE 247 HA -0.12 -0.02 0.49 -0.75 4.18 3.77 3kxqA1 ILE 247 HB -0.26 0.22 0.08 -0.04 1.89 1.90 3kxqA1 ILE 247 HG12 -0.05 -0.08 -0.30 -0.04 1.49 1.01 3kxqA1 ILE 247 HG13 -0.05 0.07 -0.05 -0.04 1.21 1.15 3kxqA1 ILE 247 HG23 -0.17 -0.02 -0.21 -0.04 0.93 0.48 3kxqA1 ILE 247 HD13 -0.00 -0.03 -0.26 -0.04 0.88 0.54 3kxqA1 CYS 248 H -0.28 0.44 -0.17 -0.55 8.50 7.94 3kxqA1 CYS 248 HA -0.48 0.02 0.31 -0.75 4.58 3.68 3kxqA1 CYS 248 HB2 -0.14 0.09 0.08 -0.04 2.97 2.96 3kxqA1 CYS 248 HB3 -0.49 0.03 -0.04 -0.04 2.97 2.43 3kxqA1 ASP 249 H -0.11 0.40 -0.41 -0.55 8.40 7.74 3kxqA1 ASP 249 HA 0.02 0.04 0.32 -0.75 4.63 4.26 3kxqA1 ASP 249 HB2 -0.04 0.25 0.11 -0.04 2.71 2.99 3kxqA1 ASP 249 HB3 -0.01 -0.09 -0.02 -0.04 2.70 2.54 3kxqA1 VAL 250 H -0.19 0.44 -0.57 -0.55 8.24 7.37 3kxqA1 VAL 250 HA -0.02 -0.03 0.44 -0.75 4.13 3.77 3kxqA1 VAL 250 HB -0.46 0.21 0.02 -0.04 2.12 1.85 3kxqA1 VAL 250 HG13 -0.36 -0.00 -0.17 -0.04 0.97 0.39 3kxqA1 VAL 250 HG23 -0.05 -0.04 -0.05 -0.04 0.95 0.77 3kxqA1 TYR 251 H -0.17 0.53 -0.26 -0.55 8.29 7.84 3kxqA1 TYR 251 HA -0.01 0.09 0.41 -0.75 4.56 4.30 3kxqA1 TYR 251 HB2 -0.02 0.12 0.06 -0.04 3.06 3.18 3kxqA1 TYR 251 HB3 0.12 0.01 0.04 -0.04 2.98 3.10 3kxqA1 TYR 251 HD2 -0.36 0.08 0.00 -0.04 7.15 6.83 3kxqA1 TYR 251 HE2 -0.16 0.01 -0.09 -0.04 6.85 6.57 3kxqA1 ARG 252 H 0.08 0.31 -0.36 -0.55 8.46 7.95 3kxqA1 ARG 252 HA 0.11 0.10 0.64 -0.75 4.34 4.44 3kxqA1 LYS 253 H 0.07 0.35 -0.46 -0.55 8.42 7.82 3kxqA1 LYS 253 HA 0.07 0.17 0.64 -0.75 4.32 4.45