============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. HIS 3 0.900 32.857 16.119 29.859 -99.200 -91.000 HIS 11 0.900 33.491 13.631 -2.200 -99.200 -91.000 HIS 14 0.900 34.962 18.219 -0.525 -99.200 -91.000 PHE 29 1.000 42.416 19.485 26.880 -99.200 -91.000 PHE 52 1.000 47.492 21.585 11.292 -99.200 -91.000 PHE 54 1.000 56.669 15.704 14.953 -99.200 -91.000 PHE 65 1.000 37.120 20.674 19.838 -99.200 -91.000 TYR 70 0.840 28.445 23.420 24.935 -99.200 -91.000 PHE 71 1.000 36.488 20.316 29.383 -99.200 -91.000 PHE 72 1.000 32.152 20.997 21.369 -99.200 -91.000 HIS 80 0.900 36.683 6.218 10.342 -99.200 -91.000 PHE 83 1.000 29.022 6.277 11.432 -99.200 -91.000 TYR 108 0.840 29.299 23.071 -3.892 -99.200 -91.000 HIS 121 0.900 29.758 11.685 4.859 -99.200 -91.000 TYR 147 0.840 41.678 33.992 1.671 -99.200 -91.000 TYR 152 0.840 30.323 31.554 3.097 -99.200 -91.000 PHE 162 1.000 20.960 17.493 -0.805 -99.200 -91.000 TYR 166 0.840 17.318 14.651 0.242 -99.200 -91.000 PHE 168 1.000 20.050 18.538 8.214 -99.200 -91.000 PHE 175 1.000 25.229 26.800 5.249 -99.200 -91.000 HIS 188 0.900 43.162 32.670 13.330 -99.200 -91.000 TRP 195 1.040 34.402 38.129 1.656 -99.200 -91.000 TRP6 195 1.020 33.395 36.063 2.238 -99.200 -91.000 TYR 196 0.840 31.611 34.719 8.400 -99.200 -91.000 TYR 204 0.840 28.042 30.222 13.313 -99.200 -91.000 TYR 227 0.840 5.094 -5.193 45.064 -99.200 -91.000 PHE 253 1.000 -1.336 2.690 35.888 -99.200 -91.000 HIS 268 0.900 16.058 4.736 48.547 -99.200 -91.000 HIS 269 0.900 10.662 0.627 52.738 -99.200 -91.000 PHE 283 1.000 3.452 4.914 40.126 -99.200 -91.000 HIS 301 0.900 1.805 13.748 34.048 -99.200 -91.000 PHE 312 1.000 9.377 -2.429 17.566 -99.200 -91.000 TRP 320 1.040 25.373 -16.218 19.198 -99.200 -91.000 TRP6 320 1.020 23.346 -17.384 19.617 -99.200 -91.000 HIS 321 0.900 20.193 -16.606 13.759 -99.200 -91.000 TYR 329 0.840 14.690 -14.869 15.310 -99.200 -91.000 HIS 334 0.900 14.585 -9.519 27.667 -99.200 -91.000 HIS 336 0.900 9.358 -0.279 28.328 -99.200 -91.000 PHE 365 1.000 17.105 -16.557 4.015 -99.200 -91.000 PHE 376 1.000 12.160 -6.411 15.355 -99.200 -91.000 TYR 387 0.840 18.487 5.918 21.204 -99.200 -91.000 PHE 390 1.000 8.946 10.337 25.359 -99.200 -91.000 PHE 396 1.000 14.758 -3.524 19.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1skqA1 LYS 4 HA -0.04 0.02 0.27 -0.75 4.32 3.82 1skqA1 LYS 4 HB2 -0.03 -0.13 -0.05 -0.04 1.87 1.62 1skqA1 LYS 4 HB3 -0.12 0.03 -0.18 -0.04 1.79 1.48 1skqA1 LYS 4 HG2 -0.18 0.17 -0.07 -0.04 1.46 1.34 1skqA1 LYS 4 HG3 -0.09 -0.12 -0.01 -0.04 1.46 1.20 1skqA1 LYS 4 HD2 -0.39 -0.11 -0.13 -0.04 1.69 1.02 1skqA1 LYS 4 HD3 -0.52 0.00 -0.39 -0.04 1.68 0.73 1skqA1 LYS 4 HE2 -0.18 0.32 -0.17 -0.04 2.99 2.92 1skqA1 LYS 4 HE3 -0.12 -0.13 -0.02 -0.04 2.99 2.68 1skqA1 PRO 5 HA -0.06 -0.01 0.45 -0.51 4.44 4.32 1skqA1 PRO 5 HB2 0.26 -0.00 -0.01 -0.04 2.28 2.49 1skqA1 PRO 5 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 1skqA1 PRO 5 HG2 0.17 0.02 0.07 -0.04 2.03 2.25 1skqA1 PRO 5 HG3 0.04 -0.01 0.08 -0.04 2.03 2.10 1skqA1 PRO 5 HD2 -0.01 0.27 0.24 -0.04 3.68 4.14 1skqA1 PRO 5 HD3 -0.01 0.09 0.18 -0.04 3.65 3.86 1skqA1 HIS 6 H -0.06 0.10 0.23 -0.55 8.41 8.14 1skqA1 HIS 6 HA 0.01 0.25 0.96 -0.75 4.63 5.09 1skqA1 HIS 6 HB2 -0.03 -0.05 0.09 -0.04 3.26 3.24 1skqA1 HIS 6 HB3 -0.03 -0.01 -0.03 -0.04 3.20 3.08 1skqA1 HIS 6 HD2 -0.05 -0.03 -0.01 -0.04 6.97 6.84 1skqA1 HIS 6 HE1 -0.25 0.00 -0.03 -0.04 7.75 7.42 1skqA1 LEU 7 H -0.17 0.74 0.44 -0.55 8.37 8.83 1skqA1 LEU 7 HA -0.05 0.18 0.92 -0.75 4.35 4.65 1skqA1 LEU 7 HB2 -0.44 -0.05 -0.06 -0.04 1.64 1.05 1skqA1 LEU 7 HB3 -0.04 -0.02 -0.03 -0.04 1.64 1.50 1skqA1 LEU 7 HG -0.49 -0.01 -0.48 -0.04 1.64 0.62 1skqA1 LEU 7 HD13 -0.73 -0.00 -0.20 -0.04 0.93 -0.04 1skqA1 LEU 7 HD23 -0.15 0.04 -0.03 -0.04 0.89 0.71 1skqA1 ASN 8 H 0.03 0.18 0.23 -0.55 8.53 8.42 1skqA1 ASN 8 HA 0.07 0.21 0.94 -0.75 4.76 5.23 1skqA1 ASN 8 HB2 0.04 0.02 0.33 -0.04 2.88 3.24 1skqA1 ASN 8 HB3 0.05 -0.03 0.07 -0.04 2.79 2.83 1skqA1 ASN 8 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 1skqA1 ASN 8 HD22 0.02 0.33 0.12 -0.04 7.74 8.17 1skqA1 LEU 9 H 0.12 0.80 0.41 -0.55 8.37 9.16 1skqA1 LEU 9 HA 0.10 0.28 0.90 -0.75 4.35 4.87 1skqA1 LEU 9 HB2 0.22 -0.01 -0.21 -0.04 1.64 1.60 1skqA1 LEU 9 HB3 0.14 -0.05 -0.07 -0.04 1.64 1.62 1skqA1 LEU 9 HG -0.24 0.02 -0.23 -0.04 1.64 1.15 1skqA1 LEU 9 HD13 0.14 -0.03 -0.24 -0.04 0.93 0.76 1skqA1 LEU 9 HD23 0.00 0.03 -0.32 -0.04 0.89 0.56 1skqA1 ILE 10 H 0.06 0.57 0.40 -0.55 8.25 8.72 1skqA1 ILE 10 HA 0.04 0.20 0.83 -0.75 4.18 4.49 1skqA1 ILE 10 HB 0.08 0.03 -0.10 -0.04 1.89 1.86 1skqA1 ILE 10 HG12 -0.01 -0.09 -0.22 -0.04 1.49 1.13 1skqA1 ILE 10 HG13 0.02 0.06 -0.10 -0.04 1.21 1.15 1skqA1 ILE 10 HG23 0.06 0.03 -0.01 -0.04 0.93 0.97 1skqA1 ILE 10 HD13 0.15 -0.00 -0.04 -0.04 0.88 0.95 1skqA1 VAL 11 H 0.01 0.26 0.13 -0.55 8.24 8.09 1skqA1 VAL 11 HA 0.02 0.22 1.01 -0.75 4.13 4.62 1skqA1 VAL 11 HB 0.02 -0.03 0.13 -0.04 2.12 2.20 1skqA1 VAL 11 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.87 1skqA1 VAL 11 HG23 0.03 0.01 -0.16 -0.04 0.95 0.78 1skqA1 ILE 12 H 0.03 0.67 0.37 -0.55 8.25 8.77 1skqA1 ILE 12 HA 0.01 0.20 0.93 -0.75 4.18 4.57 1skqA1 ILE 12 HB 0.00 -0.09 0.15 -0.04 1.89 1.92 1skqA1 ILE 12 HG12 0.03 0.12 -0.08 -0.04 1.49 1.51 1skqA1 ILE 12 HG13 0.07 -0.11 -0.13 -0.04 1.21 1.00 1skqA1 ILE 12 HG23 -0.13 0.01 -0.21 -0.04 0.93 0.56 1skqA1 ILE 12 HD13 0.06 0.02 -0.13 -0.04 0.88 0.79 1skqA1 GLY 13 H 0.69 0.22 0.18 -0.55 8.43 8.97 1skqA1 GLY 13 HA2 0.05 0.04 0.32 -0.51 4.01 3.90 1skqA1 GLY 13 HA3 0.07 0.24 0.89 -0.51 4.01 4.70 1skqA1 HIS 14 H -0.16 0.16 0.12 -0.55 8.41 7.98 1skqA1 HIS 14 HA -0.30 0.07 0.41 -0.75 4.63 4.06 1skqA1 HIS 14 HB2 -0.50 -0.09 0.18 -0.04 3.26 2.81 1skqA1 HIS 14 HB3 -1.55 0.03 0.10 -0.04 3.20 1.74 1skqA1 HIS 14 HD2 -0.15 0.27 -0.02 -0.04 6.97 7.02 1skqA1 HIS 14 HE1 -0.12 0.12 0.02 -0.04 7.75 7.73 1skqA1 VAL 15 H -0.68 0.12 0.20 -0.55 8.24 7.33 1skqA1 VAL 15 HA -0.08 0.03 0.49 -0.75 4.13 3.82 1skqA1 VAL 15 HB -0.21 0.08 0.17 -0.04 2.12 2.12 1skqA1 VAL 15 HG13 -0.35 0.00 0.05 -0.04 0.97 0.64 1skqA1 VAL 15 HG23 -0.05 0.01 -0.01 -0.04 0.95 0.86 1skqA1 ASP 16 H 0.03 0.12 0.21 -0.55 8.40 8.21 1skqA1 ASP 16 HA 0.07 -0.01 0.34 -0.75 4.63 4.27 1skqA1 ASP 16 HB2 0.14 0.28 -0.13 -0.04 2.71 2.96 1skqA1 ASP 16 HB3 0.09 -0.01 0.16 -0.04 2.70 2.89 1skqA1 HIS 17 H 0.22 0.50 -0.39 -0.55 8.41 8.20 1skqA1 HIS 17 HA 0.05 0.12 0.60 -0.75 4.63 4.64 1skqA1 HIS 17 HB2 0.07 0.26 -0.02 -0.04 3.26 3.52 1skqA1 HIS 17 HB3 0.06 -0.07 -0.20 -0.04 3.20 2.95 1skqA1 HIS 17 HD2 0.11 0.12 -0.40 -0.04 6.97 6.76 1skqA1 HIS 17 HE1 -0.11 0.13 -0.06 -0.04 7.75 7.66 1skqA1 GLY 18 H 0.11 -0.05 -0.20 -0.55 8.43 7.74 1skqA1 GLY 18 HA2 0.06 0.02 0.11 -0.51 4.01 3.69 1skqA1 GLY 18 HA3 0.06 0.21 0.77 -0.51 4.01 4.54 1skqA1 LYS 19 H 0.07 0.07 0.00 -0.55 8.42 8.01 1skqA1 LYS 19 HA 0.04 0.14 0.29 -0.75 4.32 4.04 1skqA1 LYS 19 HB2 0.04 -0.08 0.07 -0.04 1.87 1.86 1skqA1 LYS 19 HB3 0.04 0.17 -0.08 -0.04 1.79 1.87 1skqA1 LYS 19 HG2 0.06 0.10 -0.20 -0.04 1.46 1.38 1skqA1 LYS 19 HG3 0.07 -0.15 -0.14 -0.04 1.46 1.20 1skqA1 LYS 19 HD2 0.04 0.23 -0.32 -0.04 1.69 1.61 1skqA1 LYS 19 HD3 0.08 -0.02 -0.59 -0.04 1.68 1.10 1skqA1 LYS 19 HE2 0.04 -0.08 -0.05 -0.04 2.99 2.86 1skqA1 LYS 19 HE3 0.05 0.12 -0.05 -0.04 2.99 3.06 1skqA1 SER 20 H 0.04 0.07 -0.06 -0.55 8.46 7.96 1skqA1 SER 20 HA 0.03 0.18 0.31 -0.75 4.49 4.26 1skqA1 SER 20 HB2 0.01 -0.07 0.02 -0.04 3.95 3.87 1skqA1 SER 20 HB3 0.00 0.12 0.01 -0.04 3.93 4.02 1skqA1 THR 21 H 0.06 -0.00 -0.43 -0.55 8.28 7.36 1skqA1 THR 21 HA 0.16 0.12 0.30 -0.75 4.39 4.21 1skqA1 THR 21 HB 0.09 0.06 -0.00 -0.04 4.32 4.42 1skqA1 THR 21 HG23 0.27 0.01 -0.26 -0.04 1.22 1.20 1skqA1 LEU 22 H 0.06 0.50 -0.15 -0.55 8.37 8.23 1skqA1 LEU 22 HA 0.00 -0.00 0.41 -0.75 4.35 4.01 1skqA1 LEU 22 HB2 0.01 -0.11 0.02 -0.04 1.64 1.53 1skqA1 LEU 22 HB3 0.02 0.11 0.10 -0.04 1.64 1.83 1skqA1 LEU 22 HG -0.05 0.07 -0.47 -0.04 1.64 1.16 1skqA1 LEU 22 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.74 1skqA1 LEU 22 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.70 1skqA1 VAL 23 H 0.03 0.61 -0.16 -0.55 8.24 8.17 1skqA1 VAL 23 HA -0.04 0.04 0.36 -0.75 4.13 3.74 1skqA1 VAL 23 HB 0.03 0.02 0.14 -0.04 2.12 2.27 1skqA1 VAL 23 HG13 0.04 0.01 -0.17 -0.04 0.97 0.82 1skqA1 VAL 23 HG23 0.03 0.01 -0.03 -0.04 0.95 0.92 1skqA1 GLY 24 H 0.09 0.73 -0.09 -0.55 8.43 8.61 1skqA1 GLY 24 HA2 0.11 0.02 0.33 -0.51 4.01 3.96 1skqA1 GLY 24 HA3 0.20 0.03 0.27 -0.51 4.01 3.99 1skqA1 ARG 25 H 0.15 0.61 -0.24 -0.55 8.46 8.42 1skqA1 ARG 25 HA -0.25 -0.02 0.39 -0.75 4.34 3.71 1skqA1 ARG 25 HB2 -0.22 0.09 0.10 -0.04 1.90 1.83 1skqA1 ARG 25 HB3 -0.12 0.04 0.11 -0.04 1.80 1.78 1skqA1 ARG 25 HG2 -0.20 -0.16 -0.01 -0.04 1.67 1.26 1skqA1 ARG 25 HG3 -0.21 -0.03 -0.18 -0.04 1.67 1.22 1skqA1 ARG 25 HD2 -0.79 -0.03 0.00 -0.04 3.22 2.36 1skqA1 ARG 25 HD3 -0.47 0.11 -0.16 -0.04 3.22 2.65 1skqA1 LEU 26 H -0.15 0.61 -0.12 -0.55 8.37 8.16 1skqA1 LEU 26 HA -0.30 -0.01 0.43 -0.75 4.35 3.71 1skqA1 LEU 26 HB2 -0.46 0.13 0.06 -0.04 1.64 1.33 1skqA1 LEU 26 HB3 -1.34 0.00 -0.13 -0.04 1.64 0.14 1skqA1 LEU 26 HG -0.25 -0.01 -0.03 -0.04 1.64 1.31 1skqA1 LEU 26 HD13 -0.29 -0.01 -0.17 -0.04 0.93 0.42 1skqA1 LEU 26 HD23 -0.35 -0.02 -0.14 -0.04 0.89 0.34 1skqA1 LEU 27 H -0.09 0.56 -0.23 -0.55 8.37 8.07 1skqA1 LEU 27 HA 0.01 0.06 0.29 -0.75 4.35 3.95 1skqA1 LEU 27 HB2 0.06 0.06 0.10 -0.04 1.64 1.81 1skqA1 LEU 27 HB3 0.07 -0.07 -0.03 -0.04 1.64 1.58 1skqA1 LEU 27 HG 0.03 0.18 -0.06 -0.04 1.64 1.74 1skqA1 LEU 27 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.86 1skqA1 LEU 27 HD23 0.21 0.00 -0.27 -0.04 0.89 0.79 1skqA1 MET 28 H 0.04 0.60 -0.06 -0.55 8.47 8.50 1skqA1 MET 28 HA 0.04 -0.01 0.38 -0.75 4.52 4.17 1skqA1 MET 28 HB2 0.19 -0.04 0.08 -0.04 2.15 2.34 1skqA1 MET 28 HB3 0.01 0.07 0.13 -0.04 2.03 2.19 1skqA1 MET 28 HG2 0.00 0.06 -0.31 -0.04 2.63 2.35 1skqA1 MET 28 HG3 0.07 -0.04 0.01 -0.04 2.56 2.56 1skqA1 MET 28 HE3 -0.17 0.01 -0.05 -0.04 2.10 1.85 1skqA1 ASP 29 H -0.08 0.54 -0.17 -0.55 8.40 8.14 1skqA1 ASP 29 HA -0.05 0.09 0.68 -0.75 4.63 4.59 1skqA1 ASP 29 HB2 -0.10 0.07 0.07 -0.04 2.71 2.71 1skqA1 ASP 29 HB3 -0.05 -0.03 0.07 -0.04 2.70 2.65 1skqA1 ARG 30 H -0.09 0.35 -0.07 -0.55 8.46 8.10 1skqA1 ARG 30 HA -0.06 0.18 0.92 -0.75 4.34 4.63 1skqA1 ARG 30 HB2 0.06 0.00 -0.01 -0.04 1.90 1.91 1skqA1 ARG 30 HB3 0.15 0.19 0.27 -0.04 1.80 2.37 1skqA1 ARG 30 HG2 -0.03 -0.14 -0.53 -0.04 1.67 0.93 1skqA1 ARG 30 HG3 0.05 -0.13 -0.08 -0.04 1.67 1.47 1skqA1 ARG 30 HD2 0.07 0.19 0.17 -0.04 3.22 3.61 1skqA1 ARG 30 HD3 0.01 0.15 0.17 -0.04 3.22 3.51 1skqA1 GLY 31 H -0.11 0.27 0.06 -0.55 8.43 8.11 1skqA1 GLY 31 HA2 -0.28 0.15 0.94 -0.51 4.01 4.31 1skqA1 GLY 31 HA3 -0.04 -0.02 0.55 -0.51 4.01 3.99 1skqA1 PHE 32 H 0.14 0.18 0.11 -0.55 8.34 8.21 1skqA1 PHE 32 HA 0.08 0.18 0.82 -0.75 4.62 4.94 1skqA1 PHE 32 HB2 0.06 -0.02 0.19 -0.04 3.15 3.35 1skqA1 PHE 32 HB3 0.06 -0.04 0.08 -0.04 3.06 3.11 1skqA1 PHE 32 HD2 0.10 0.01 -0.04 -0.04 7.28 7.32 1skqA1 PHE 32 HE2 0.20 -0.04 -0.21 -0.04 7.38 7.29 1skqA1 PHE 32 HZ 0.43 0.02 -0.11 -0.04 7.32 7.62 1skqA1 ILE 33 H 0.07 0.21 -0.03 -0.55 8.25 7.95 1skqA1 ILE 33 HA 0.10 0.08 0.52 -0.75 4.18 4.13 1skqA1 ILE 33 HB 0.07 -0.01 0.01 -0.04 1.89 1.91 1skqA1 ILE 33 HG12 0.05 0.04 -0.01 -0.04 1.49 1.52 1skqA1 ILE 33 HG13 0.06 0.02 -0.03 -0.04 1.21 1.22 1skqA1 ILE 33 HG23 0.09 -0.01 -0.04 -0.04 0.93 0.93 1skqA1 ILE 33 HD13 0.08 -0.00 -0.18 -0.04 0.88 0.73 1skqA1 ASP 34 H 0.08 0.12 0.19 -0.55 8.40 8.24 1skqA1 ASP 34 HA 0.07 0.17 0.36 -0.75 4.63 4.48 1skqA1 ASP 34 HB2 0.05 -0.09 0.14 -0.04 2.71 2.77 1skqA1 ASP 34 HB3 0.06 0.17 0.17 -0.04 2.70 3.05 1skqA1 GLU 35 H 0.05 0.22 0.20 -0.55 8.60 8.52 1skqA1 GLU 35 HA 0.04 0.13 0.43 -0.75 4.29 4.14 1skqA1 GLU 35 HB2 0.03 -0.00 0.18 -0.04 2.09 2.26 1skqA1 GLU 35 HB3 0.03 0.02 -0.07 -0.04 1.99 1.93 1skqA1 GLU 35 HG2 0.03 0.02 0.09 -0.04 2.34 2.44 1skqA1 GLU 35 HG3 0.04 0.06 0.07 -0.04 2.34 2.47 1skqA1 LYS 36 H 0.04 0.09 -0.16 -0.55 8.42 7.83 1skqA1 LYS 36 HA 0.02 0.11 0.46 -0.75 4.32 4.16 1skqA1 LYS 36 HB2 0.03 0.04 0.08 -0.04 1.87 1.97 1skqA1 LYS 36 HB3 0.04 -0.03 0.06 -0.04 1.79 1.83 1skqA1 LYS 36 HG2 0.03 -0.02 0.01 -0.04 1.46 1.44 1skqA1 LYS 36 HG3 0.03 0.04 0.00 -0.04 1.46 1.49 1skqA1 LYS 36 HD2 0.04 0.01 -0.06 -0.04 1.69 1.64 1skqA1 LYS 36 HD3 0.06 0.00 -0.35 -0.04 1.68 1.36 1skqA1 LYS 36 HE2 0.06 -0.01 -0.06 -0.04 2.99 2.93 1skqA1 LYS 36 HE3 0.04 0.02 -0.03 -0.04 2.99 2.97 1skqA1 THR 37 H 0.06 0.09 -0.32 -0.55 8.28 7.57 1skqA1 THR 37 HA 0.13 0.08 0.41 -0.75 4.39 4.25 1skqA1 THR 37 HB 0.09 0.10 0.07 -0.04 4.32 4.54 1skqA1 THR 37 HG23 0.17 0.01 -0.14 -0.04 1.22 1.22 1skqA1 VAL 38 H 0.06 0.70 -0.05 -0.55 8.24 8.40 1skqA1 VAL 38 HA 0.05 0.02 0.36 -0.75 4.13 3.81 1skqA1 VAL 38 HB 0.03 -0.00 0.11 -0.04 2.12 2.22 1skqA1 VAL 38 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 1skqA1 VAL 38 HG23 0.05 0.06 -0.08 -0.04 0.95 0.95 1skqA1 LYS 39 H 0.01 0.60 -0.20 -0.55 8.42 8.27 1skqA1 LYS 39 HA -0.03 -0.02 0.33 -0.75 4.32 3.85 1skqA1 LYS 39 HB2 -0.00 0.24 0.24 -0.04 1.87 2.30 1skqA1 LYS 39 HB3 -0.03 -0.03 -0.00 -0.04 1.79 1.69 1skqA1 LYS 39 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.41 1skqA1 LYS 39 HG3 -0.02 -0.05 0.03 -0.04 1.46 1.39 1skqA1 LYS 39 HD2 0.01 0.20 0.12 -0.04 1.69 1.98 1skqA1 LYS 39 HD3 0.00 -0.03 0.02 -0.04 1.68 1.64 1skqA1 LYS 39 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1skqA1 LYS 39 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.86 1skqA1 GLU 40 H -0.06 0.54 -0.09 -0.55 8.60 8.45 1skqA1 GLU 40 HA -0.18 -0.02 0.43 -0.75 4.29 3.76 1skqA1 GLU 40 HB2 -0.08 0.10 0.12 -0.04 2.09 2.19 1skqA1 GLU 40 HB3 -0.22 -0.05 0.05 -0.04 1.99 1.73 1skqA1 GLU 40 HG2 -0.01 -0.07 0.06 -0.04 2.34 2.28 1skqA1 GLU 40 HG3 -0.00 0.24 0.18 -0.04 2.34 2.72 1skqA1 ALA 41 H -0.25 0.60 -0.27 -0.55 8.40 7.94 1skqA1 ALA 41 HA -1.04 -0.03 0.47 -0.75 4.34 2.99 1skqA1 ALA 41 HB3 0.08 0.04 0.15 -0.04 1.41 1.64 1skqA1 GLU 42 H -0.12 0.63 -0.01 -0.55 8.60 8.56 1skqA1 GLU 42 HA -0.05 -0.02 0.48 -0.75 4.29 3.94 1skqA1 GLU 42 HB2 -0.05 0.12 0.16 -0.04 2.09 2.29 1skqA1 GLU 42 HB3 -0.05 -0.02 -0.01 -0.04 1.99 1.87 1skqA1 GLU 42 HG2 -0.02 -0.01 0.00 -0.04 2.34 2.27 1skqA1 GLU 42 HG3 -0.02 -0.06 0.06 -0.04 2.34 2.28 1skqA1 GLU 43 H -0.14 0.71 -0.03 -0.55 8.60 8.60 1skqA1 GLU 43 HA -0.07 -0.02 0.35 -0.75 4.29 3.80 1skqA1 GLU 43 HB2 -0.16 0.15 0.16 -0.04 2.09 2.20 1skqA1 GLU 43 HB3 -0.07 -0.06 0.01 -0.04 1.99 1.83 1skqA1 GLU 43 HG2 -0.05 -0.05 0.02 -0.04 2.34 2.21 1skqA1 GLU 43 HG3 -0.09 0.30 -0.05 -0.04 2.34 2.46 1skqA1 ALA 44 H -0.28 0.64 -0.16 -0.55 8.40 8.05 1skqA1 ALA 44 HA -0.06 -0.00 0.45 -0.75 4.34 3.98 1skqA1 ALA 44 HB3 -0.16 0.03 0.09 -0.04 1.41 1.33 1skqA1 ALA 45 H -0.08 0.59 -0.16 -0.55 8.40 8.21 1skqA1 ALA 45 HA 0.01 -0.03 0.34 -0.75 4.34 3.91 1skqA1 ALA 45 HB3 -0.00 0.00 0.09 -0.04 1.41 1.46 1skqA1 LYS 46 H -0.04 0.58 -0.27 -0.55 8.42 8.15 1skqA1 LYS 46 HA -0.01 -0.04 0.39 -0.75 4.32 3.91 1skqA1 LYS 46 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.87 1skqA1 LYS 46 HB3 -0.03 0.17 0.21 -0.04 1.79 2.10 1skqA1 LYS 46 HG2 -0.02 0.01 -0.13 -0.04 1.46 1.29 1skqA1 LYS 46 HG3 -0.01 -0.04 -0.03 -0.04 1.46 1.34 1skqA1 LYS 46 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.61 1skqA1 LYS 46 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.58 1skqA1 LYS 46 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1skqA1 LYS 46 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.93 1skqA1 LYS 47 H -0.02 0.58 0.04 -0.55 8.42 8.46 1skqA1 LYS 47 HA -0.01 -0.01 0.36 -0.75 4.32 3.91 1skqA1 LYS 47 HB2 -0.00 0.06 0.09 -0.04 1.87 1.97 1skqA1 LYS 47 HB3 -0.00 -0.06 0.06 -0.04 1.79 1.75 1skqA1 LYS 47 HG2 -0.01 -0.07 0.06 -0.04 1.46 1.40 1skqA1 LYS 47 HG3 -0.03 0.38 0.13 -0.04 1.46 1.90 1skqA1 LYS 47 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.61 1skqA1 LYS 47 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.55 1skqA1 LYS 47 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1skqA1 LYS 47 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1skqA1 LEU 48 H 0.00 0.44 -0.32 -0.55 8.37 7.95 1skqA1 LEU 48 HA 0.01 0.10 0.67 -0.75 4.35 4.38 1skqA1 LEU 48 HB2 0.02 0.09 0.08 -0.04 1.64 1.79 1skqA1 LEU 48 HB3 0.02 -0.08 -0.04 -0.04 1.64 1.49 1skqA1 LEU 48 HG 0.03 0.03 -0.02 -0.04 1.64 1.64 1skqA1 LEU 48 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.86 1skqA1 LEU 48 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 1skqA1 GLY 49 H 0.00 0.43 -0.21 -0.55 8.43 8.10 1skqA1 GLY 49 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 1skqA1 GLY 49 HA3 0.00 0.02 0.42 -0.51 4.01 3.94 1skqA1 LYS 50 H 0.01 0.47 -0.06 -0.55 8.42 8.29 1skqA1 LYS 50 HA 0.02 0.06 0.65 -0.75 4.32 4.29 1skqA1 LYS 50 HB2 0.02 0.26 -0.37 -0.04 1.87 1.74 1skqA1 LYS 50 HB3 0.03 -0.10 0.02 -0.04 1.79 1.69 1skqA1 LYS 50 HG2 0.03 -0.24 -0.03 -0.04 1.46 1.17 1skqA1 LYS 50 HG3 0.02 0.10 0.09 -0.04 1.46 1.63 1skqA1 LYS 50 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.63 1skqA1 LYS 50 HD3 0.02 0.11 -0.03 -0.04 1.68 1.74 1skqA1 LYS 50 HE2 0.03 0.06 -0.07 -0.04 2.99 2.97 1skqA1 LYS 50 HE3 0.04 -0.17 -0.14 -0.04 2.99 2.67 1skqA1 GLU 51 H 0.02 0.23 0.11 -0.55 8.60 8.41 1skqA1 GLU 51 HA 0.02 0.11 0.40 -0.75 4.29 4.07 1skqA1 GLU 51 HB2 0.01 0.07 0.13 -0.04 2.09 2.26 1skqA1 GLU 51 HB3 0.02 -0.02 0.11 -0.04 1.99 2.06 1skqA1 GLU 51 HG2 -0.00 0.05 -0.00 -0.04 2.34 2.34 1skqA1 GLU 51 HG3 0.02 -0.03 -0.14 -0.04 2.34 2.15 1skqA1 SER 52 H 0.04 0.13 -0.17 -0.55 8.46 7.91 1skqA1 SER 52 HA 0.11 0.10 0.39 -0.75 4.49 4.33 1skqA1 SER 52 HB2 0.12 0.01 0.09 -0.04 3.95 4.13 1skqA1 SER 52 HB3 0.06 0.02 0.07 -0.04 3.93 4.05 1skqA1 GLU 53 H 0.06 0.51 -0.52 -0.55 8.60 8.10 1skqA1 GLU 53 HA 0.07 0.02 0.41 -0.75 4.29 4.03 1skqA1 GLU 53 HB2 0.05 -0.02 0.04 -0.04 2.09 2.11 1skqA1 GLU 53 HB3 0.04 0.28 0.12 -0.04 1.99 2.39 1skqA1 GLU 53 HG2 0.04 0.14 -0.35 -0.04 2.34 2.13 1skqA1 GLU 53 HG3 0.07 -0.01 -0.37 -0.04 2.34 1.99 1skqA1 LYS 54 H 0.08 0.49 -0.20 -0.55 8.42 8.23 1skqA1 LYS 54 HA 0.08 0.15 0.41 -0.75 4.32 4.21 1skqA1 LYS 54 HB2 0.09 0.05 0.16 -0.04 1.87 2.12 1skqA1 LYS 54 HB3 0.08 -0.01 -0.06 -0.04 1.79 1.76 1skqA1 LYS 54 HG2 -0.00 0.06 -0.16 -0.04 1.46 1.32 1skqA1 LYS 54 HG3 0.02 -0.01 0.13 -0.04 1.46 1.56 1skqA1 LYS 54 HD2 0.02 0.02 0.05 -0.04 1.69 1.74 1skqA1 LYS 54 HD3 0.02 0.00 -0.01 -0.04 1.68 1.64 1skqA1 LYS 54 HE2 -0.01 -0.05 0.08 -0.04 2.99 2.96 1skqA1 LYS 54 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.97 1skqA1 PHE 55 H 0.24 0.18 -0.12 -0.55 8.34 8.08 1skqA1 PHE 55 HA 0.05 0.06 0.38 -0.75 4.62 4.36 1skqA1 PHE 55 HB2 0.02 0.03 0.11 -0.04 3.15 3.27 1skqA1 PHE 55 HB3 0.03 0.08 0.14 -0.04 3.06 3.26 1skqA1 PHE 55 HD2 0.02 -0.01 -0.00 -0.04 7.28 7.24 1skqA1 PHE 55 HE2 -0.00 -0.07 -0.30 -0.04 7.38 6.97 1skqA1 PHE 55 HZ -0.01 0.13 0.00 -0.04 7.32 7.40 1skqA1 ALA 56 H 0.08 0.46 -0.16 -0.55 8.40 8.24 1skqA1 ALA 56 HA -0.27 -0.01 0.37 -0.75 4.34 3.67 1skqA1 ALA 56 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1skqA1 PHE 57 H 0.16 0.56 -0.29 -0.55 8.34 8.22 1skqA1 PHE 57 HA -0.04 0.00 0.44 -0.75 4.62 4.27 1skqA1 PHE 57 HB2 -0.00 0.07 0.17 -0.04 3.15 3.35 1skqA1 PHE 57 HB3 0.00 0.11 0.26 -0.04 3.06 3.39 1skqA1 PHE 57 HD2 0.00 0.02 -0.11 -0.04 7.28 7.14 1skqA1 PHE 57 HE2 0.00 -0.00 -0.06 -0.04 7.38 7.28 1skqA1 PHE 57 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.21 1skqA1 LEU 58 H 0.18 0.70 0.04 -0.55 8.37 8.74 1skqA1 LEU 58 HA 0.11 -0.02 0.35 -0.75 4.35 4.03 1skqA1 LEU 58 HB2 0.13 0.07 0.15 -0.04 1.64 1.95 1skqA1 LEU 58 HB3 0.11 -0.03 -0.01 -0.04 1.64 1.66 1skqA1 LEU 58 HG 0.20 0.20 0.09 -0.04 1.64 2.09 1skqA1 LEU 58 HD13 0.14 -0.01 -0.05 -0.04 0.93 0.97 1skqA1 LEU 58 HD23 0.19 -0.02 -0.09 -0.04 0.89 0.93 1skqA1 LEU 59 H -0.25 0.66 -0.22 -0.55 8.37 8.02 1skqA1 LEU 59 HA -0.15 -0.01 0.37 -0.75 4.35 3.81 1skqA1 LEU 59 HB2 -0.38 0.16 0.13 -0.04 1.64 1.52 1skqA1 LEU 59 HB3 -0.24 -0.07 -0.09 -0.04 1.64 1.20 1skqA1 LEU 59 HG -1.25 0.09 -0.02 -0.04 1.64 0.42 1skqA1 LEU 59 HD13 -0.63 -0.04 -0.09 -0.04 0.93 0.13 1skqA1 LEU 59 HD23 -0.13 -0.03 -0.03 -0.04 0.89 0.66 1skqA1 ASP 60 H -0.20 0.52 -0.17 -0.55 8.40 8.01 1skqA1 ASP 60 HA -0.13 0.02 0.52 -0.75 4.63 4.28 1skqA1 ASP 60 HB2 -0.30 0.17 0.21 -0.04 2.71 2.74 1skqA1 ASP 60 HB3 -0.22 -0.04 0.00 -0.04 2.70 2.40 1skqA1 ARG 61 H -0.21 0.47 -0.15 -0.55 8.46 8.01 1skqA1 ARG 61 HA -0.13 0.01 0.35 -0.75 4.34 3.82 1skqA1 ARG 61 HB2 -0.04 0.09 0.17 -0.04 1.90 2.09 1skqA1 ARG 61 HB3 -0.01 -0.05 -0.01 -0.04 1.80 1.69 1skqA1 ARG 61 HG2 -0.54 0.09 -0.01 -0.04 1.67 1.18 1skqA1 ARG 61 HG3 0.08 -0.06 -0.03 -0.04 1.67 1.62 1skqA1 ARG 61 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.14 1skqA1 ARG 61 HD3 -0.12 0.02 -0.00 -0.04 3.22 3.08 1skqA1 LEU 62 H -0.05 0.71 -0.03 -0.55 8.37 8.46 1skqA1 LEU 62 HA 0.01 -0.00 0.31 -0.75 4.35 3.92 1skqA1 LEU 62 HB2 -0.02 0.04 0.12 -0.04 1.64 1.73 1skqA1 LEU 62 HB3 0.01 -0.01 -0.06 -0.04 1.64 1.55 1skqA1 LEU 62 HG 0.02 0.13 0.04 -0.04 1.64 1.80 1skqA1 LEU 62 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.83 1skqA1 LEU 62 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 1skqA1 LYS 63 H -0.06 0.49 -0.27 -0.55 8.42 8.03 1skqA1 LYS 63 HA -0.01 -0.00 0.33 -0.75 4.32 3.89 1skqA1 LYS 63 HB2 -0.05 -0.02 0.13 -0.04 1.87 1.89 1skqA1 LYS 63 HB3 -0.06 0.09 0.14 -0.04 1.79 1.91 1skqA1 LYS 63 HG2 -0.03 0.02 -0.09 -0.04 1.46 1.31 1skqA1 LYS 63 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.46 1skqA1 LYS 63 HD2 -0.03 -0.09 -0.01 -0.04 1.69 1.53 1skqA1 LYS 63 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 1skqA1 LYS 63 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 1skqA1 LYS 63 HE3 -0.02 -0.09 -0.01 -0.04 2.99 2.83 1skqA1 GLU 64 H -0.05 0.38 -0.37 -0.55 8.60 8.01 1skqA1 GLU 64 HA -0.03 -0.07 0.39 -0.75 4.29 3.83 1skqA1 GLU 64 HB2 -0.06 0.12 0.25 -0.04 2.09 2.35 1skqA1 GLU 64 HB3 -0.02 -0.07 0.01 -0.04 1.99 1.87 1skqA1 GLU 64 HG2 -0.03 -0.06 0.03 -0.04 2.34 2.23 1skqA1 GLU 64 HG3 -0.04 -0.02 0.05 -0.04 2.34 2.28 1skqA1 GLU 65 H -0.01 0.36 -0.17 -0.55 8.60 8.24 1skqA1 GLU 65 HA 0.01 -0.05 0.19 -0.75 4.29 3.68 1skqA1 GLU 65 HB2 0.01 0.36 0.17 -0.04 2.09 2.60 1skqA1 GLU 65 HB3 0.02 -0.04 0.21 -0.04 1.99 2.14 1skqA1 GLU 65 HG2 0.03 -0.01 0.12 -0.04 2.34 2.44 1skqA1 GLU 65 HG3 0.02 -0.04 0.11 -0.04 2.34 2.39 1skqA1 MET 77 HA 0.15 -0.07 0.17 -0.75 4.52 4.02 1skqA1 MET 77 HB2 0.08 0.04 0.18 -0.04 2.15 2.40 1skqA1 MET 77 HB3 0.11 -0.04 0.27 -0.04 2.03 2.33 1skqA1 MET 77 HG2 0.09 -0.06 0.05 -0.04 2.63 2.67 1skqA1 MET 77 HG3 0.07 -0.01 0.55 -0.04 2.56 3.13 1skqA1 MET 77 HE3 0.06 -0.01 -0.03 -0.04 2.10 2.08 1skqA1 ARG 78 H 0.25 0.19 0.21 -0.55 8.46 8.56 1skqA1 ARG 78 HA 0.21 0.32 1.17 -0.75 4.34 5.28 1skqA1 ARG 78 HB2 0.25 -0.08 0.08 -0.04 1.90 2.11 1skqA1 ARG 78 HB3 0.16 0.07 0.04 -0.04 1.80 2.04 1skqA1 ARG 78 HG2 0.03 0.02 -0.09 -0.04 1.67 1.59 1skqA1 ARG 78 HG3 0.04 -0.02 -0.06 -0.04 1.67 1.59 1skqA1 ARG 78 HD2 -0.15 -0.04 -0.04 -0.04 3.22 2.95 1skqA1 ARG 78 HD3 -0.21 0.02 -0.06 -0.04 3.22 2.93 1skqA1 PHE 79 H 0.13 0.65 0.37 -0.55 8.34 8.94 1skqA1 PHE 79 HA 0.12 0.19 0.75 -0.75 4.62 4.91 1skqA1 PHE 79 HB2 0.03 0.06 -0.32 -0.04 3.15 2.88 1skqA1 PHE 79 HB3 0.07 -0.06 -0.36 -0.04 3.06 2.66 1skqA1 PHE 79 HD2 0.13 0.06 -0.37 -0.04 7.28 7.06 1skqA1 PHE 79 HE2 -0.01 -0.02 -0.23 -0.04 7.38 7.08 1skqA1 PHE 79 HZ -0.33 -0.02 -0.20 -0.04 7.32 6.72 1skqA1 GLU 80 H 0.23 0.79 0.32 -0.55 8.60 9.39 1skqA1 GLU 80 HA 0.09 0.25 1.30 -0.75 4.29 5.17 1skqA1 GLU 80 HB2 0.55 -0.08 -0.08 -0.04 2.09 2.44 1skqA1 GLU 80 HB3 0.17 0.00 0.14 -0.04 1.99 2.26 1skqA1 GLU 80 HG2 -0.17 0.15 -0.19 -0.04 2.34 2.08 1skqA1 GLU 80 HG3 -0.91 0.07 -0.03 -0.04 2.34 1.43 1skqA1 THR 81 H 0.04 0.75 0.30 -0.55 8.28 8.82 1skqA1 THR 81 HA 0.13 0.19 0.90 -0.75 4.39 4.86 1skqA1 THR 81 HB 0.19 -0.11 0.15 -0.04 4.32 4.50 1skqA1 THR 81 HG23 0.45 0.01 -0.18 -0.04 1.22 1.46 1skqA1 LYS 82 H 0.04 0.09 0.12 -0.55 8.42 8.12 1skqA1 LYS 82 HA -0.04 0.07 0.36 -0.75 4.32 3.95 1skqA1 LYS 82 HB2 -0.00 -0.07 0.17 -0.04 1.87 1.92 1skqA1 LYS 82 HB3 -0.05 0.09 -0.03 -0.04 1.79 1.76 1skqA1 LYS 82 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 1skqA1 LYS 82 HG3 -0.03 0.03 0.06 -0.04 1.46 1.48 1skqA1 LYS 82 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1skqA1 LYS 82 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 1skqA1 LYS 82 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1skqA1 LYS 82 HE3 0.01 0.00 0.00 -0.04 2.99 2.97 1skqA1 LYS 83 H -0.10 -0.08 -0.18 -0.55 8.42 7.51 1skqA1 LYS 83 HA -0.26 0.30 1.12 -0.75 4.32 4.73 1skqA1 LYS 83 HB2 -0.83 0.01 0.01 -0.04 1.87 1.01 1skqA1 LYS 83 HB3 -0.79 0.03 0.06 -0.04 1.79 1.05 1skqA1 LYS 83 HG2 -0.20 0.00 -0.11 -0.04 1.46 1.11 1skqA1 LYS 83 HG3 -0.16 -0.15 -0.03 -0.04 1.46 1.08 1skqA1 LYS 83 HD2 -0.27 0.23 0.08 -0.04 1.69 1.69 1skqA1 LYS 83 HD3 -0.25 -0.05 0.02 -0.04 1.68 1.36 1skqA1 LYS 83 HE2 -0.07 -0.11 -0.00 -0.04 2.99 2.77 1skqA1 LYS 83 HE3 -0.05 -0.13 -0.00 -0.04 2.99 2.77 1skqA1 TYR 84 H -0.07 -0.13 -0.09 -0.55 8.29 7.45 1skqA1 TYR 84 HA -0.22 0.42 1.14 -0.75 4.56 5.15 1skqA1 TYR 84 HB2 -0.64 -0.15 -0.17 -0.04 3.06 2.06 1skqA1 TYR 84 HB3 -0.75 0.13 -0.09 -0.04 2.98 2.23 1skqA1 TYR 84 HD2 0.01 0.04 -0.14 -0.04 7.15 7.03 1skqA1 TYR 84 HE2 0.03 0.04 -0.07 -0.04 6.85 6.81 1skqA1 PHE 85 H 0.05 0.74 0.25 -0.55 8.34 8.83 1skqA1 PHE 85 HA -0.02 0.18 0.97 -0.75 4.62 5.00 1skqA1 PHE 85 HB2 0.26 0.15 0.09 -0.04 3.15 3.60 1skqA1 PHE 85 HB3 -0.08 -0.07 -0.02 -0.04 3.06 2.86 1skqA1 PHE 85 HD2 0.17 0.16 -0.08 -0.04 7.28 7.49 1skqA1 PHE 85 HE2 0.19 -0.01 -0.07 -0.04 7.38 7.45 1skqA1 PHE 85 HZ 0.07 -0.06 -0.06 -0.04 7.32 7.24 1skqA1 PHE 86 H -0.09 0.75 0.32 -0.55 8.34 8.77 1skqA1 PHE 86 HA -0.12 0.34 1.14 -0.75 4.62 5.22 1skqA1 PHE 86 HB2 -1.75 -0.05 -0.02 -0.04 3.15 1.29 1skqA1 PHE 86 HB3 -0.43 -0.02 -0.16 -0.04 3.06 2.41 1skqA1 PHE 86 HD2 -0.29 0.02 -0.26 -0.04 7.28 6.70 1skqA1 PHE 86 HE2 0.02 -0.03 -0.21 -0.04 7.38 7.12 1skqA1 PHE 86 HZ 0.07 0.20 -0.15 -0.04 7.32 7.39 1skqA1 THR 87 H 0.07 0.69 0.44 -0.55 8.28 8.93 1skqA1 THR 87 HA 0.09 0.23 1.08 -0.75 4.39 5.04 1skqA1 THR 87 HB 0.02 -0.04 0.10 -0.04 4.32 4.36 1skqA1 THR 87 HG23 0.03 0.01 -0.15 -0.04 1.22 1.06 1skqA1 ILE 88 H 0.16 0.80 0.32 -0.55 8.25 8.98 1skqA1 ILE 88 HA 0.13 0.18 0.86 -0.75 4.18 4.60 1skqA1 ILE 88 HB 0.14 0.06 0.18 -0.04 1.89 2.22 1skqA1 ILE 88 HG12 0.22 -0.03 -0.11 -0.04 1.49 1.53 1skqA1 ILE 88 HG13 0.40 -0.00 -0.18 -0.04 1.21 1.39 1skqA1 ILE 88 HG23 0.06 -0.03 -0.13 -0.04 0.93 0.79 1skqA1 ILE 88 HD13 0.15 -0.03 -0.10 -0.04 0.88 0.86 1skqA1 ILE 89 H 0.06 0.54 0.33 -0.55 8.25 8.64 1skqA1 ILE 89 HA 0.03 0.18 0.83 -0.75 4.18 4.46 1skqA1 ILE 89 HB 0.04 -0.08 0.06 -0.04 1.89 1.87 1skqA1 ILE 89 HG12 0.06 0.13 -0.19 -0.04 1.49 1.46 1skqA1 ILE 89 HG13 0.07 0.03 -0.35 -0.04 1.21 0.91 1skqA1 ILE 89 HG23 0.04 0.04 -0.16 -0.04 0.93 0.82 1skqA1 ILE 89 HD13 0.06 0.01 -0.28 -0.04 0.88 0.63 1skqA1 ASP 90 H 0.01 0.11 0.09 -0.55 8.40 8.07 1skqA1 ASP 90 HA -0.21 -0.00 0.40 -0.75 4.63 4.06 1skqA1 ASP 90 HB2 0.11 -0.01 0.04 -0.04 2.71 2.80 1skqA1 ASP 90 HB3 -0.07 0.07 -0.06 -0.04 2.70 2.60 1skqA1 ALA 91 H -0.34 0.05 0.22 -0.55 8.40 7.78 1skqA1 ALA 91 HA -0.13 0.14 0.65 -0.75 4.34 4.25 1skqA1 ALA 91 HB3 -0.11 -0.03 0.18 -0.04 1.41 1.41 1skqA1 PRO 92 HA -1.52 0.15 0.55 -0.51 4.44 3.10 1skqA1 PRO 92 HB2 -0.36 -0.06 0.07 -0.04 2.28 1.90 1skqA1 PRO 92 HB3 -0.70 0.14 0.20 -0.04 2.02 1.62 1skqA1 PRO 92 HG2 -0.79 -0.06 0.14 -0.04 2.03 1.27 1skqA1 PRO 92 HG3 -0.74 0.05 0.09 -0.04 2.03 1.39 1skqA1 PRO 92 HD2 -0.36 0.07 0.22 -0.04 3.68 3.56 1skqA1 PRO 92 HD3 -0.71 0.20 0.10 -0.04 3.65 3.20 1skqA1 GLY 93 H -0.19 0.90 0.29 -0.55 8.43 8.88 1skqA1 GLY 93 HA2 -0.07 -0.12 0.28 -0.51 4.01 3.59 1skqA1 GLY 93 HA3 -0.11 0.13 0.74 -0.51 4.01 4.26 1skqA1 HIS 94 H 0.12 0.28 -0.08 -0.55 8.41 8.19 1skqA1 HIS 94 HA 0.00 0.14 0.92 -0.75 4.63 4.95 1skqA1 HIS 94 HB2 0.06 0.09 0.01 -0.04 3.26 3.38 1skqA1 HIS 94 HB3 0.04 0.02 0.06 -0.04 3.20 3.28 1skqA1 HIS 94 HD2 0.01 0.01 0.02 -0.04 6.97 6.96 1skqA1 HIS 94 HE1 -0.05 -0.04 -0.04 -0.04 7.75 7.57 1skqA1 ARG 95 H 0.08 0.15 0.15 -0.55 8.46 8.29 1skqA1 ARG 95 HA 0.06 -0.03 0.44 -0.75 4.34 4.06 1skqA1 ARG 95 HB2 0.03 0.02 0.15 -0.04 1.90 2.06 1skqA1 ARG 95 HB3 0.06 0.04 0.13 -0.04 1.80 1.99 1skqA1 ARG 95 HG2 0.04 0.04 -0.14 -0.04 1.67 1.57 1skqA1 ARG 95 HG3 0.04 -0.06 0.05 -0.04 1.67 1.65 1skqA1 ARG 95 HD2 0.03 0.02 0.02 -0.04 3.22 3.25 1skqA1 ARG 95 HD3 0.02 0.02 0.00 -0.04 3.22 3.23 1skqA1 ASP 96 H 0.07 0.09 0.16 -0.55 8.40 8.18 1skqA1 ASP 96 HA 0.05 -0.04 0.34 -0.75 4.63 4.22 1skqA1 ASP 96 HB2 0.06 0.29 -0.15 -0.04 2.71 2.86 1skqA1 ASP 96 HB3 0.02 -0.07 0.16 -0.04 2.70 2.78 1skqA1 PHE 97 H 0.23 0.36 -0.21 -0.55 8.34 8.16 1skqA1 PHE 97 HA 0.02 0.08 0.17 -0.75 4.62 4.13 1skqA1 PHE 97 HB2 0.06 0.03 0.08 -0.04 3.15 3.28 1skqA1 PHE 97 HB3 0.03 -0.06 0.09 -0.04 3.06 3.08 1skqA1 PHE 97 HD2 0.01 -0.06 -0.40 -0.04 7.28 6.78 1skqA1 PHE 97 HE2 -0.02 0.14 -0.14 -0.04 7.38 7.31 1skqA1 PHE 97 HZ -0.03 0.00 -0.10 -0.04 7.32 7.15 1skqA1 VAL 98 H 0.07 0.43 -0.07 -0.55 8.24 8.13 1skqA1 VAL 98 HA -0.35 0.14 0.30 -0.75 4.13 3.47 1skqA1 VAL 98 HB 0.01 -0.07 0.06 -0.04 2.12 2.08 1skqA1 VAL 98 HG13 -0.04 0.01 -0.20 -0.04 0.97 0.71 1skqA1 VAL 98 HG23 0.12 0.03 -0.20 -0.04 0.95 0.86 1skqA1 LYS 99 H -0.03 0.04 -0.17 -0.55 8.42 7.70 1skqA1 LYS 99 HA -0.05 0.04 0.32 -0.75 4.32 3.88 1skqA1 LYS 99 HB2 -0.00 0.01 0.09 -0.04 1.87 1.92 1skqA1 LYS 99 HB3 -0.01 -0.02 0.11 -0.04 1.79 1.84 1skqA1 LYS 99 HG2 -0.02 0.05 -0.32 -0.04 1.46 1.13 1skqA1 LYS 99 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.36 1skqA1 LYS 99 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1skqA1 LYS 99 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1skqA1 LYS 99 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 1skqA1 LYS 99 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1skqA1 ASN 100 H -0.07 0.69 -0.24 -0.55 8.53 8.37 1skqA1 ASN 100 HA -0.06 -0.05 0.29 -0.75 4.76 4.18 1skqA1 ASN 100 HB2 -0.07 0.18 -0.00 -0.04 2.88 2.95 1skqA1 ASN 100 HB3 -0.04 -0.06 -0.13 -0.04 2.79 2.51 1skqA1 ASN 100 HD21 0.02 -0.06 -0.05 -0.04 7.03 6.90 1skqA1 ASN 100 HD22 0.02 0.01 -0.10 -0.04 7.74 7.64 1skqA1 MET 101 H -0.23 0.36 -0.34 -0.55 8.47 7.72 1skqA1 MET 101 HA -0.13 0.19 0.49 -0.75 4.52 4.32 1skqA1 MET 101 HB2 -0.28 0.07 0.13 -0.04 2.15 2.03 1skqA1 MET 101 HB3 -0.18 -0.00 -0.00 -0.04 2.03 1.81 1skqA1 MET 101 HG2 -0.24 -0.07 -0.14 -0.04 2.63 2.14 1skqA1 MET 101 HG3 -0.69 0.21 -0.02 -0.04 2.56 2.02 1skqA1 MET 101 HE3 -0.37 -0.01 -0.12 -0.04 2.10 1.55 1skqA1 ILE 102 H -0.15 0.46 -0.11 -0.55 8.25 7.91 1skqA1 ILE 102 HA -0.22 0.05 0.32 -0.75 4.18 3.57 1skqA1 ILE 102 HB -0.11 0.05 0.12 -0.04 1.89 1.91 1skqA1 ILE 102 HG12 -0.11 -0.00 -0.07 -0.04 1.49 1.27 1skqA1 ILE 102 HG13 -0.11 0.11 -0.05 -0.04 1.21 1.11 1skqA1 ILE 102 HG23 -0.16 -0.04 -0.20 -0.04 0.93 0.49 1skqA1 ILE 102 HD13 -0.05 -0.07 -0.38 -0.04 0.88 0.35 1skqA1 THR 103 H -0.11 0.49 -0.05 -0.55 8.28 8.07 1skqA1 THR 103 HA -0.12 0.09 0.43 -0.75 4.39 4.03 1skqA1 THR 103 HB -0.05 -0.01 0.08 -0.04 4.32 4.29 1skqA1 THR 103 HG23 -0.06 0.04 0.01 -0.04 1.22 1.17 1skqA1 GLY 104 H -0.10 0.26 -0.52 -0.55 8.43 7.52 1skqA1 GLY 104 HA2 -0.03 0.17 0.33 -0.51 4.01 3.97 1skqA1 GLY 104 HA3 -0.02 0.09 0.64 -0.51 4.01 4.21 1skqA1 ALA 105 H -0.04 0.00 -0.15 -0.55 8.40 7.66 1skqA1 ALA 105 HA -0.01 0.04 0.37 -0.75 4.34 3.98 1skqA1 ALA 105 HB3 -0.02 -0.04 0.04 -0.04 1.41 1.35 1skqA1 SER 106 H -0.04 0.53 -0.22 -0.55 8.46 8.18 1skqA1 SER 106 HA -0.00 0.18 0.73 -0.75 4.49 4.64 1skqA1 SER 106 HB2 0.00 -0.06 -0.00 -0.04 3.95 3.85 1skqA1 SER 106 HB3 -0.02 -0.08 -0.24 -0.04 3.93 3.54 1skqA1 GLN 107 H 0.01 0.18 0.01 -0.55 8.47 8.12 1skqA1 GLN 107 HA -0.01 0.00 0.30 -0.75 4.36 3.90 1skqA1 GLN 107 HB2 0.02 0.24 -0.26 -0.04 2.15 2.11 1skqA1 GLN 107 HB3 0.03 -0.05 -0.11 -0.04 2.02 1.85 1skqA1 GLN 107 HG2 0.06 0.04 -0.05 -0.04 2.40 2.41 1skqA1 GLN 107 HG3 0.04 -0.11 0.15 -0.04 2.39 2.43 1skqA1 GLN 107 HE21 0.45 -0.02 0.01 -0.04 6.97 7.38 1skqA1 GLN 107 HE22 0.14 -0.02 -0.01 -0.04 7.69 7.76 1skqA1 ALA 108 H 0.03 0.19 0.09 -0.55 8.40 8.16 1skqA1 ALA 108 HA 0.05 0.08 0.74 -0.75 4.34 4.46 1skqA1 ALA 108 HB3 0.06 0.01 -0.03 -0.04 1.41 1.42 1skqA1 ASP 109 H 0.05 0.48 0.38 -0.55 8.40 8.76 1skqA1 ASP 109 HA 0.02 0.20 0.78 -0.75 4.63 4.88 1skqA1 ASP 109 HB2 0.02 -0.03 0.20 -0.04 2.71 2.86 1skqA1 ASP 109 HB3 -0.02 0.05 0.13 -0.04 2.70 2.82 1skqA1 ALA 110 H 0.06 0.31 0.30 -0.55 8.40 8.53 1skqA1 ALA 110 HA 0.05 0.12 0.57 -0.75 4.34 4.32 1skqA1 ALA 110 HB3 0.08 0.03 -0.13 -0.04 1.41 1.36 1skqA1 ALA 111 H 0.04 0.29 0.12 -0.55 8.40 8.30 1skqA1 ALA 111 HA 0.03 0.26 0.99 -0.75 4.34 4.88 1skqA1 ALA 111 HB3 0.05 -0.00 -0.08 -0.04 1.41 1.34 1skqA1 ILE 112 H 0.01 0.54 0.39 -0.55 8.25 8.65 1skqA1 ILE 112 HA -0.03 0.34 1.00 -0.75 4.18 4.74 1skqA1 ILE 112 HB 0.00 -0.08 0.10 -0.04 1.89 1.87 1skqA1 ILE 112 HG12 -0.02 0.06 -0.08 -0.04 1.49 1.41 1skqA1 ILE 112 HG13 -0.02 -0.01 -0.34 -0.04 1.21 0.80 1skqA1 ILE 112 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.63 1skqA1 ILE 112 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.64 1skqA1 LEU 113 H -0.04 0.70 0.31 -0.55 8.37 8.79 1skqA1 LEU 113 HA 0.03 0.07 0.66 -0.75 4.35 4.36 1skqA1 LEU 113 HB2 -0.04 0.06 -0.05 -0.04 1.64 1.57 1skqA1 LEU 113 HB3 -0.04 -0.08 0.07 -0.04 1.64 1.55 1skqA1 LEU 113 HG 0.01 0.05 -0.16 -0.04 1.64 1.51 1skqA1 LEU 113 HD13 -0.02 0.00 -0.16 -0.04 0.93 0.71 1skqA1 LEU 113 HD23 0.06 0.00 -0.20 -0.04 0.89 0.71 1skqA1 VAL 114 H 0.06 0.78 0.30 -0.55 8.24 8.83 1skqA1 VAL 114 HA 0.06 0.20 0.83 -0.75 4.13 4.47 1skqA1 VAL 114 HB 0.09 -0.04 -0.01 -0.04 2.12 2.12 1skqA1 VAL 114 HG13 0.09 -0.07 -0.40 -0.04 0.97 0.55 1skqA1 VAL 114 HG23 0.04 0.01 -0.18 -0.04 0.95 0.78 1skqA1 VAL 115 H 0.10 0.73 0.30 -0.55 8.24 8.82 1skqA1 VAL 115 HA 0.31 0.07 0.92 -0.75 4.13 4.68 1skqA1 VAL 115 HB 0.14 -0.00 -0.02 -0.04 2.12 2.20 1skqA1 VAL 115 HG13 0.29 0.01 -0.17 -0.04 0.97 1.07 1skqA1 VAL 115 HG23 0.12 0.02 -0.31 -0.04 0.95 0.73 1skqA1 SER 116 H 0.06 0.11 0.07 -0.55 8.46 8.15 1skqA1 SER 116 HA -0.07 0.12 0.57 -0.75 4.49 4.35 1skqA1 SER 116 HB2 -0.52 0.08 0.12 -0.04 3.95 3.59 1skqA1 SER 116 HB3 -1.07 -0.03 0.04 -0.04 3.93 2.83 1skqA1 ALA 117 H -0.02 0.71 0.24 -0.55 8.40 8.78 1skqA1 ALA 117 HA -0.03 0.13 0.61 -0.75 4.34 4.30 1skqA1 ALA 117 HB3 0.01 0.00 -0.07 -0.04 1.41 1.31 1skqA1 LYS 118 H -0.07 -0.02 -0.23 -0.55 8.42 7.55 1skqA1 LYS 118 HA -0.03 0.13 0.31 -0.75 4.32 3.98 1skqA1 LYS 118 HB2 -0.06 -0.03 0.11 -0.04 1.87 1.85 1skqA1 LYS 118 HB3 -0.07 -0.09 0.04 -0.04 1.79 1.64 1skqA1 LYS 118 HG2 -0.03 0.11 0.01 -0.04 1.46 1.52 1skqA1 LYS 118 HG3 -0.03 0.14 0.09 -0.04 1.46 1.62 1skqA1 LYS 118 HD2 -0.03 -0.05 0.04 -0.04 1.69 1.61 1skqA1 LYS 118 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 1skqA1 LYS 118 HE2 -0.02 0.04 0.03 -0.04 2.99 3.01 1skqA1 LYS 118 HE3 -0.02 0.01 0.04 -0.04 2.99 2.98 1skqA1 LYS 119 H -0.02 0.20 0.19 -0.55 8.42 8.24 1skqA1 LYS 119 HA 0.01 0.02 0.46 -0.75 4.32 4.06 1skqA1 LYS 119 HB2 -0.01 0.05 0.19 -0.04 1.87 2.06 1skqA1 LYS 119 HB3 -0.01 0.02 0.16 -0.04 1.79 1.91 1skqA1 LYS 119 HG2 -0.01 0.04 0.04 -0.04 1.46 1.50 1skqA1 LYS 119 HG3 -0.00 0.02 -0.06 -0.04 1.46 1.37 1skqA1 LYS 119 HD2 0.00 0.05 0.01 -0.04 1.69 1.71 1skqA1 LYS 119 HD3 0.01 0.05 -0.03 -0.04 1.68 1.66 1skqA1 LYS 119 HE2 0.03 -0.02 0.18 -0.04 2.99 3.13 1skqA1 LYS 119 HE3 0.01 0.07 0.07 -0.04 2.99 3.09 1skqA1 GLY 120 H 0.03 0.12 0.14 -0.55 8.43 8.17 1skqA1 GLY 120 HA2 -0.01 0.02 0.40 -0.51 4.01 3.90 1skqA1 GLY 120 HA3 -0.01 0.22 0.55 -0.51 4.01 4.25 1skqA1 GLU 121 H -0.02 0.46 -0.67 -0.55 8.60 7.82 1skqA1 GLU 121 HA 0.02 0.07 0.43 -0.75 4.29 4.05 1skqA1 GLU 121 HB2 -0.16 0.02 0.01 -0.04 2.09 1.92 1skqA1 GLU 121 HB3 -0.29 -0.03 -0.02 -0.04 1.99 1.61 1skqA1 GLU 121 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.27 1skqA1 GLU 121 HG3 -0.04 0.10 -0.07 -0.04 2.34 2.29 1skqA1 TYR 122 H 0.07 0.47 -0.13 -0.55 8.29 8.15 1skqA1 TYR 122 HA 0.03 0.01 0.39 -0.75 4.56 4.24 1skqA1 TYR 122 HB2 -0.04 0.36 0.14 -0.04 3.06 3.47 1skqA1 TYR 122 HB3 -0.04 -0.09 -0.01 -0.04 2.98 2.79 1skqA1 TYR 122 HD2 -0.02 -0.04 -0.10 -0.04 7.15 6.96 1skqA1 TYR 122 HE2 -0.03 0.03 -0.10 -0.04 6.85 6.70 1skqA1 GLU 123 H -0.03 0.02 -0.41 -0.55 8.60 7.63 1skqA1 GLU 123 HA -0.40 0.09 0.30 -0.75 4.29 3.52 1skqA1 GLU 123 HB2 -0.05 0.00 0.09 -0.04 2.09 2.09 1skqA1 GLU 123 HB3 -0.09 0.05 -0.01 -0.04 1.99 1.90 1skqA1 GLU 123 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 1skqA1 GLU 123 HG3 0.00 0.06 -0.02 -0.04 2.34 2.34 1skqA1 ALA 124 H -0.13 0.52 -0.17 -0.55 8.40 8.07 1skqA1 ALA 124 HA -0.16 0.02 0.41 -0.75 4.34 3.85 1skqA1 ALA 124 HB3 -0.13 0.02 0.13 -0.04 1.41 1.39 1skqA1 GLY 125 H -0.30 0.62 -0.07 -0.55 8.43 8.14 1skqA1 GLY 125 HA2 -0.85 -0.15 0.47 -0.51 4.01 2.97 1skqA1 GLY 125 HA3 -0.38 0.03 0.39 -0.51 4.01 3.53 1skqA1 MET 126 H -0.44 0.54 -0.20 -0.55 8.47 7.82 1skqA1 MET 126 HA -0.35 -0.00 0.65 -0.75 4.52 4.06 1skqA1 MET 126 HB2 -0.71 0.10 0.04 -0.04 2.15 1.54 1skqA1 MET 126 HB3 -0.36 0.00 0.06 -0.04 2.03 1.69 1skqA1 MET 126 HG2 -0.37 -0.05 -0.07 -0.04 2.63 2.09 1skqA1 MET 126 HG3 -0.23 -0.01 -0.08 -0.04 2.56 2.21 1skqA1 MET 126 HE3 -0.56 0.02 -0.04 -0.04 2.10 1.47 1skqA1 SER 127 H -0.24 0.26 -0.38 -0.55 8.46 7.55 1skqA1 SER 127 HA -0.13 0.13 0.56 -0.75 4.49 4.29 1skqA1 SER 127 HB2 -0.08 -0.14 0.18 -0.04 3.95 3.88 1skqA1 SER 127 HB3 -0.12 0.12 0.14 -0.04 3.93 4.02 1skqA1 VAL 128 H -0.05 0.12 0.16 -0.55 8.24 7.92 1skqA1 VAL 128 HA -0.02 0.13 0.35 -0.75 4.13 3.84 1skqA1 VAL 128 HB -0.00 0.02 0.15 -0.04 2.12 2.25 1skqA1 VAL 128 HG13 -0.02 -0.01 0.06 -0.04 0.97 0.96 1skqA1 VAL 128 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 1skqA1 GLU 129 H -0.04 0.01 -0.21 -0.55 8.60 7.81 1skqA1 GLU 129 HA -0.02 0.24 0.77 -0.75 4.29 4.52 1skqA1 GLU 129 HB2 -0.02 -0.03 -0.01 -0.04 2.09 2.00 1skqA1 GLU 129 HB3 -0.01 0.00 0.14 -0.04 1.99 2.08 1skqA1 GLU 129 HG2 -0.01 -0.07 -0.11 -0.04 2.34 2.11 1skqA1 GLU 129 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.28 1skqA1 GLY 130 H -0.09 0.45 -0.42 -0.55 8.43 7.83 1skqA1 GLY 130 HA2 0.06 -0.02 0.47 -0.51 4.01 4.01 1skqA1 GLY 130 HA3 -0.14 0.23 0.37 -0.51 4.01 3.96 1skqA1 GLN 131 H 0.40 0.06 0.25 -0.55 8.47 8.63 1skqA1 GLN 131 HA -0.26 0.15 0.49 -0.75 4.36 3.99 1skqA1 GLN 131 HB2 -0.32 -0.12 0.12 -0.04 2.15 1.78 1skqA1 GLN 131 HB3 -0.90 0.03 -0.06 -0.04 2.02 1.04 1skqA1 GLN 131 HG2 -0.24 0.03 0.02 -0.04 2.40 2.17 1skqA1 GLN 131 HG3 -0.26 0.03 0.00 -0.04 2.39 2.12 1skqA1 GLN 131 HE21 -0.05 0.42 0.02 -0.04 6.97 7.32 1skqA1 GLN 131 HE22 -0.08 -0.03 -0.14 -0.04 7.69 7.40 1skqA1 THR 132 H -0.16 0.30 -0.00 -0.55 8.28 7.87 1skqA1 THR 132 HA -0.11 0.01 0.59 -0.75 4.39 4.12 1skqA1 THR 132 HB -0.21 0.14 -0.33 -0.04 4.32 3.88 1skqA1 THR 132 HG23 -0.02 0.02 -0.12 -0.04 1.22 1.06 1skqA1 ARG 133 H -0.23 0.42 -0.09 -0.55 8.46 8.00 1skqA1 ARG 133 HA -0.38 0.04 0.37 -0.75 4.34 3.62 1skqA1 ARG 133 HB2 -0.50 0.02 0.05 -0.04 1.90 1.42 1skqA1 ARG 133 HB3 -0.21 0.20 0.09 -0.04 1.80 1.84 1skqA1 ARG 133 HG2 -0.04 -0.02 -0.28 -0.04 1.67 1.29 1skqA1 ARG 133 HG3 -0.13 -0.04 -0.04 -0.04 1.67 1.42 1skqA1 ARG 133 HD2 -0.06 0.17 -0.02 -0.04 3.22 3.26 1skqA1 ARG 133 HD3 0.07 -0.06 -0.04 -0.04 3.22 3.14 1skqA1 GLU 134 H -0.11 0.40 -0.10 -0.55 8.60 8.24 1skqA1 GLU 134 HA 0.02 0.07 0.34 -0.75 4.29 3.96 1skqA1 GLU 134 HB2 -0.06 0.17 0.04 -0.04 2.09 2.20 1skqA1 GLU 134 HB3 -0.12 -0.06 0.08 -0.04 1.99 1.85 1skqA1 GLU 134 HG2 0.12 -0.02 -0.09 -0.04 2.34 2.30 1skqA1 GLU 134 HG3 0.04 0.02 -0.00 -0.04 2.34 2.36 1skqA1 HIS 135 H -0.06 0.59 -0.19 -0.55 8.41 8.20 1skqA1 HIS 135 HA 0.03 0.05 0.47 -0.75 4.63 4.43 1skqA1 HIS 135 HB2 -0.01 0.11 0.14 -0.04 3.26 3.46 1skqA1 HIS 135 HB3 0.01 -0.05 0.03 -0.04 3.20 3.15 1skqA1 HIS 135 HD2 -0.02 -0.03 -0.21 -0.04 6.97 6.67 1skqA1 HIS 135 HE1 -0.09 0.08 0.03 -0.04 7.75 7.73 1skqA1 ILE 136 H 0.08 0.57 -0.22 -0.55 8.25 8.13 1skqA1 ILE 136 HA 0.13 0.03 0.55 -0.75 4.18 4.13 1skqA1 ILE 136 HB 0.21 0.14 0.10 -0.04 1.89 2.30 1skqA1 ILE 136 HG12 -0.04 -0.04 -0.04 -0.04 1.49 1.32 1skqA1 ILE 136 HG13 0.02 0.06 0.00 -0.04 1.21 1.26 1skqA1 ILE 136 HG23 0.11 -0.00 -0.19 -0.04 0.93 0.81 1skqA1 ILE 136 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.74 1skqA1 ILE 137 H 0.10 0.49 -0.13 -0.55 8.25 8.16 1skqA1 ILE 137 HA 0.10 0.08 0.44 -0.75 4.18 4.05 1skqA1 ILE 137 HB 0.04 0.10 0.16 -0.04 1.89 2.15 1skqA1 ILE 137 HG12 -0.57 0.01 0.02 -0.04 1.49 0.91 1skqA1 ILE 137 HG13 -0.12 0.04 0.05 -0.04 1.21 1.14 1skqA1 ILE 137 HG23 0.08 -0.01 -0.08 -0.04 0.93 0.88 1skqA1 ILE 137 HD13 -0.11 -0.03 -0.08 -0.04 0.88 0.63 1skqA1 LEU 138 H 0.13 0.50 -0.10 -0.55 8.37 8.35 1skqA1 LEU 138 HA 0.11 0.04 0.41 -0.75 4.35 4.15 1skqA1 LEU 138 HB2 0.13 0.00 0.07 -0.04 1.64 1.80 1skqA1 LEU 138 HB3 0.12 -0.01 0.17 -0.04 1.64 1.88 1skqA1 LEU 138 HG 0.12 0.01 -0.31 -0.04 1.64 1.41 1skqA1 LEU 138 HD13 0.18 0.00 0.01 -0.04 0.93 1.08 1skqA1 LEU 138 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1skqA1 ALA 139 H 0.18 0.55 -0.29 -0.55 8.40 8.29 1skqA1 ALA 139 HA 0.13 0.01 0.35 -0.75 4.34 4.07 1skqA1 ALA 139 HB3 0.30 0.03 0.06 -0.04 1.41 1.76 1skqA1 LYS 140 H 0.19 0.41 -0.43 -0.55 8.42 8.03 1skqA1 LYS 140 HA -0.48 -0.03 0.33 -0.75 4.32 3.40 1skqA1 LYS 140 HB2 0.04 -0.00 0.10 -0.04 1.87 1.97 1skqA1 LYS 140 HB3 0.06 0.16 0.16 -0.04 1.79 2.12 1skqA1 LYS 140 HG2 0.01 0.11 0.02 -0.04 1.46 1.56 1skqA1 LYS 140 HG3 -0.09 -0.02 -0.13 -0.04 1.46 1.17 1skqA1 LYS 140 HD2 -0.56 -0.07 0.00 -0.04 1.69 1.02 1skqA1 LYS 140 HD3 -0.53 -0.08 -0.04 -0.04 1.68 0.99 1skqA1 LYS 140 HE2 -0.11 0.08 -0.85 -0.04 2.99 2.07 1skqA1 LYS 140 HE3 -0.04 0.13 -0.10 -0.04 2.99 2.94 1skqA1 THR 141 H 0.06 0.39 -0.15 -0.55 8.28 8.03 1skqA1 THR 141 HA 0.02 0.05 0.37 -0.75 4.39 4.08 1skqA1 THR 141 HB 0.05 -0.06 0.09 -0.04 4.32 4.35 1skqA1 THR 141 HG23 0.07 0.06 0.07 -0.04 1.22 1.38 1skqA1 MET 142 H 0.04 0.33 -0.41 -0.55 8.47 7.89 1skqA1 MET 142 HA 0.03 0.10 0.57 -0.75 4.52 4.48 1skqA1 MET 142 HB2 0.06 -0.01 0.01 -0.04 2.15 2.17 1skqA1 MET 142 HB3 0.05 -0.02 0.08 -0.04 2.03 2.09 1skqA1 MET 142 HG2 0.04 -0.03 -0.06 -0.04 2.63 2.54 1skqA1 MET 142 HG3 0.08 0.23 -0.01 -0.04 2.56 2.82 1skqA1 MET 142 HE3 0.11 -0.00 -0.21 -0.04 2.10 1.96 1skqA1 GLY 143 H -0.04 0.36 -0.44 -0.55 8.43 7.76 1skqA1 GLY 143 HA2 -0.08 0.01 0.27 -0.51 4.01 3.70 1skqA1 GLY 143 HA3 -0.02 0.09 0.39 -0.51 4.01 3.96 1skqA1 LEU 144 H -0.01 0.52 -0.13 -0.55 8.37 8.21 1skqA1 LEU 144 HA 0.04 0.19 0.45 -0.75 4.35 4.28 1skqA1 LEU 144 HB2 0.13 0.01 0.09 -0.04 1.64 1.83 1skqA1 LEU 144 HB3 0.10 -0.14 0.02 -0.04 1.64 1.59 1skqA1 LEU 144 HG 0.05 0.14 -0.33 -0.04 1.64 1.47 1skqA1 LEU 144 HD13 0.08 -0.04 -0.12 -0.04 0.93 0.82 1skqA1 LEU 144 HD23 0.05 0.00 -0.39 -0.04 0.89 0.52 1skqA1 ASP 145 H -0.00 0.56 -0.17 -0.55 8.40 8.24 1skqA1 ASP 145 HA 0.11 0.00 0.31 -0.75 4.63 4.30 1skqA1 ASP 145 HB2 0.03 -0.10 0.09 -0.04 2.71 2.68 1skqA1 ASP 145 HB3 -0.05 0.04 0.03 -0.04 2.70 2.67 1skqA1 GLN 146 H 0.07 0.11 -0.45 -0.55 8.47 7.66 1skqA1 GLN 146 HA 0.05 0.33 0.80 -0.75 4.36 4.78 1skqA1 GLN 146 HB2 0.04 -0.01 0.08 -0.04 2.15 2.22 1skqA1 GLN 146 HB3 0.04 0.03 0.20 -0.04 2.02 2.25 1skqA1 GLN 146 HG2 0.04 0.03 -0.04 -0.04 2.40 2.39 1skqA1 GLN 146 HG3 0.04 -0.09 -0.11 -0.04 2.39 2.19 1skqA1 GLN 146 HE21 0.02 0.51 0.16 -0.04 6.97 7.62 1skqA1 GLN 146 HE22 0.02 -0.02 0.06 -0.04 7.69 7.71 1skqA1 LEU 147 H 0.12 0.18 -0.39 -0.55 8.37 7.74 1skqA1 LEU 147 HA 0.01 0.07 0.43 -0.75 4.35 4.11 1skqA1 LEU 147 HB2 0.14 0.21 0.05 -0.04 1.64 1.99 1skqA1 LEU 147 HB3 -0.10 -0.06 -0.07 -0.04 1.64 1.36 1skqA1 LEU 147 HG -0.12 -0.01 -0.35 -0.04 1.64 1.12 1skqA1 LEU 147 HD13 0.04 -0.00 -0.22 -0.04 0.93 0.71 1skqA1 LEU 147 HD23 -0.16 -0.01 -0.13 -0.04 0.89 0.54 1skqA1 ILE 148 H -0.06 0.48 0.40 -0.55 8.25 8.52 1skqA1 ILE 148 HA -0.23 0.19 0.89 -0.75 4.18 4.27 1skqA1 ILE 148 HB -0.04 -0.04 0.19 -0.04 1.89 1.95 1skqA1 ILE 148 HG12 -0.13 -0.03 -0.09 -0.04 1.49 1.19 1skqA1 ILE 148 HG13 -0.07 0.25 -0.22 -0.04 1.21 1.13 1skqA1 ILE 148 HG23 -0.02 -0.04 -0.23 -0.04 0.93 0.60 1skqA1 ILE 148 HD13 0.06 0.01 -0.22 -0.04 0.88 0.69 1skqA1 VAL 149 H -0.37 0.88 0.33 -0.55 8.24 8.53 1skqA1 VAL 149 HA -0.13 0.15 0.92 -0.75 4.13 4.31 1skqA1 VAL 149 HB -0.90 -0.01 0.15 -0.04 2.12 1.33 1skqA1 VAL 149 HG13 0.04 -0.03 -0.23 -0.04 0.97 0.71 1skqA1 VAL 149 HG23 -0.56 0.02 -0.20 -0.04 0.95 0.17 1skqA1 ALA 150 H -0.00 0.64 0.25 -0.55 8.40 8.74 1skqA1 ALA 150 HA 0.05 0.23 0.75 -0.75 4.34 4.61 1skqA1 ALA 150 HB3 0.02 -0.03 -0.03 -0.04 1.41 1.32 1skqA1 VAL 151 H 0.16 0.77 0.31 -0.55 8.24 8.93 1skqA1 VAL 151 HA 0.12 0.19 0.73 -0.75 4.13 4.42 1skqA1 VAL 151 HB 0.41 -0.06 0.19 -0.04 2.12 2.62 1skqA1 VAL 151 HG13 0.15 -0.01 -0.07 -0.04 0.97 1.00 1skqA1 VAL 151 HG23 0.22 0.03 -0.11 -0.04 0.95 1.04 1skqA1 ASN 152 H 0.06 0.61 0.28 -0.55 8.53 8.94 1skqA1 ASN 152 HA 0.02 0.18 0.61 -0.75 4.76 4.82 1skqA1 ASN 152 HB2 0.04 0.08 -0.07 -0.04 2.88 2.88 1skqA1 ASN 152 HB3 0.03 0.13 -0.06 -0.04 2.79 2.85 1skqA1 ASN 152 HD21 0.03 -0.13 0.09 -0.04 7.03 6.98 1skqA1 ASN 152 HD22 0.04 0.61 0.20 -0.04 7.74 8.55 1skqA1 LYS 153 H 0.00 0.04 0.25 -0.55 8.42 8.15 1skqA1 LYS 153 HA -0.02 -0.01 0.43 -0.75 4.32 3.97 1skqA1 LYS 153 HB2 -0.04 -0.03 0.31 -0.04 1.87 2.07 1skqA1 LYS 153 HB3 -0.04 0.02 0.24 -0.04 1.79 1.97 1skqA1 LYS 153 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.44 1skqA1 LYS 153 HG3 -0.04 0.07 -0.19 -0.04 1.46 1.26 1skqA1 LYS 153 HD2 -0.06 -0.06 0.05 -0.04 1.69 1.57 1skqA1 LYS 153 HD3 -0.02 0.02 0.04 -0.04 1.68 1.68 1skqA1 LYS 153 HE2 0.01 -0.07 -0.10 -0.04 2.99 2.78 1skqA1 LYS 153 HE3 -0.04 0.03 -0.00 -0.04 2.99 2.93 1skqA1 MET 154 H -0.00 0.51 0.02 -0.55 8.47 8.45 1skqA1 MET 154 HA -0.00 0.12 0.39 -0.75 4.52 4.27 1skqA1 MET 154 HB2 0.08 0.03 -0.07 -0.04 2.15 2.15 1skqA1 MET 154 HB3 0.15 -0.05 -0.04 -0.04 2.03 2.05 1skqA1 MET 154 HG2 0.06 0.28 0.07 -0.04 2.63 2.99 1skqA1 MET 154 HG3 0.03 -0.04 -0.05 -0.04 2.56 2.46 1skqA1 MET 154 HE3 0.30 0.00 -0.09 -0.04 2.10 2.27 1skqA1 ASP 155 H -0.15 0.01 -0.31 -0.55 8.40 7.41 1skqA1 ASP 155 HA -1.17 0.09 0.53 -0.75 4.63 3.33 1skqA1 ASP 155 HB2 -0.17 0.10 0.10 -0.04 2.71 2.69 1skqA1 ASP 155 HB3 -0.13 -0.02 0.06 -0.04 2.70 2.57 1skqA1 LEU 156 H -0.13 0.40 -0.39 -0.55 8.37 7.71 1skqA1 LEU 156 HA -0.09 0.26 0.86 -0.75 4.35 4.63 1skqA1 LEU 156 HB2 -0.06 0.01 0.09 -0.04 1.64 1.65 1skqA1 LEU 156 HB3 -0.04 0.00 0.17 -0.04 1.64 1.73 1skqA1 LEU 156 HG -0.06 -0.18 -0.07 -0.04 1.64 1.29 1skqA1 LEU 156 HD13 -0.03 -0.00 0.04 -0.04 0.93 0.90 1skqA1 LEU 156 HD23 -0.04 0.06 -0.12 -0.04 0.89 0.75 1skqA1 THR 157 H -0.12 0.11 -0.29 -0.55 8.28 7.44 1skqA1 THR 157 HA -0.04 0.03 0.46 -0.75 4.39 4.08 1skqA1 THR 157 HB -0.03 -0.02 0.08 -0.04 4.32 4.31 1skqA1 THR 157 HG23 -0.01 0.03 0.01 -0.04 1.22 1.21 1skqA1 GLU 158 H -0.03 0.12 0.05 -0.55 8.60 8.19 1skqA1 GLU 158 HA -0.02 0.13 0.74 -0.75 4.29 4.39 1skqA1 GLU 158 HB2 -0.02 -0.05 0.18 -0.04 2.09 2.16 1skqA1 GLU 158 HB3 -0.01 0.02 0.05 -0.04 1.99 2.01 1skqA1 GLU 158 HG2 -0.02 0.08 -0.09 -0.04 2.34 2.27 1skqA1 GLU 158 HG3 -0.02 -0.04 -0.22 -0.04 2.34 2.02 1skqA1 PRO 159 HA -0.00 0.10 0.31 -0.51 4.44 4.33 1skqA1 PRO 159 HB2 0.04 0.13 0.05 -0.04 2.28 2.45 1skqA1 PRO 159 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 1skqA1 PRO 159 HG2 0.04 0.08 -0.14 -0.04 2.03 1.96 1skqA1 PRO 159 HG3 0.02 0.01 0.04 -0.04 2.03 2.06 1skqA1 PRO 159 HD2 -0.01 -0.01 0.29 -0.04 3.68 3.90 1skqA1 PRO 159 HD3 -0.01 0.08 0.21 -0.04 3.65 3.89 1skqA1 PRO 160 HA -0.18 0.02 0.34 -0.51 4.44 4.11 1skqA1 PRO 160 HB2 0.07 -0.04 0.07 -0.04 2.28 2.34 1skqA1 PRO 160 HB3 -0.32 0.05 0.20 -0.04 2.02 1.91 1skqA1 PRO 160 HG2 0.00 -0.02 0.12 -0.04 2.03 2.09 1skqA1 PRO 160 HG3 -0.06 0.18 0.14 -0.04 2.03 2.25 1skqA1 PRO 160 HD2 0.04 0.07 0.18 -0.04 3.68 3.93 1skqA1 PRO 160 HD3 -0.00 0.07 0.20 -0.04 3.65 3.88 1skqA1 TYR 161 H -0.34 0.57 0.29 -0.55 8.29 8.27 1skqA1 TYR 161 HA 0.20 -0.03 0.25 -0.75 4.56 4.22 1skqA1 TYR 161 HB2 0.16 0.21 -0.09 -0.04 3.06 3.29 1skqA1 TYR 161 HB3 0.22 0.03 0.16 -0.04 2.98 3.35 1skqA1 TYR 161 HD2 0.03 0.06 -0.22 -0.04 7.15 6.98 1skqA1 TYR 161 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.68 1skqA1 ASP 162 H 0.09 0.11 -0.06 -0.55 8.40 7.99 1skqA1 ASP 162 HA 0.00 0.14 0.46 -0.75 4.63 4.47 1skqA1 ASP 162 HB2 -0.01 0.42 -0.13 -0.04 2.71 2.95 1skqA1 ASP 162 HB3 -0.03 -0.13 0.10 -0.04 2.70 2.60 1skqA1 GLU 163 H -0.57 0.27 0.22 -0.55 8.60 7.97 1skqA1 GLU 163 HA -1.76 0.09 0.34 -0.75 4.29 2.20 1skqA1 GLU 163 HB2 -2.27 0.05 0.12 -0.04 2.09 -0.04 1skqA1 GLU 163 HB3 -0.69 -0.01 0.12 -0.04 1.99 1.37 1skqA1 GLU 163 HG2 -0.43 -0.02 -0.22 -0.04 2.34 1.63 1skqA1 GLU 163 HG3 -0.96 0.00 0.01 -0.04 2.34 1.35 1skqA1 LYS 164 H -0.28 0.12 -0.10 -0.55 8.42 7.60 1skqA1 LYS 164 HA -0.17 0.10 0.32 -0.75 4.32 3.82 1skqA1 LYS 164 HB2 -0.13 0.04 0.10 -0.04 1.87 1.83 1skqA1 LYS 164 HB3 -0.11 -0.01 0.06 -0.04 1.79 1.69 1skqA1 LYS 164 HG2 -0.09 -0.01 -0.18 -0.04 1.46 1.14 1skqA1 LYS 164 HG3 -0.09 0.03 0.01 -0.04 1.46 1.37 1skqA1 LYS 164 HD2 -0.07 0.01 0.01 -0.04 1.69 1.59 1skqA1 LYS 164 HD3 -0.06 0.01 -0.04 -0.04 1.68 1.55 1skqA1 LYS 164 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 1skqA1 LYS 164 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.89 1skqA1 ARG 165 H -0.12 0.10 -0.23 -0.55 8.46 7.67 1skqA1 ARG 165 HA -0.10 0.05 0.49 -0.75 4.34 4.02 1skqA1 ARG 165 HB2 -0.06 0.01 0.11 -0.04 1.90 1.91 1skqA1 ARG 165 HB3 -0.04 0.08 0.12 -0.04 1.80 1.91 1skqA1 ARG 165 HG2 -0.04 0.04 0.03 -0.04 1.67 1.66 1skqA1 ARG 165 HG3 -0.06 -0.01 -0.22 -0.04 1.67 1.34 1skqA1 ARG 165 HD2 -0.15 -0.07 0.08 -0.04 3.22 3.04 1skqA1 ARG 165 HD3 -0.07 -0.02 0.06 -0.04 3.22 3.15 1skqA1 TYR 166 H -0.01 0.45 -0.18 -0.55 8.29 8.01 1skqA1 TYR 166 HA -0.06 0.00 0.39 -0.75 4.56 4.14 1skqA1 TYR 166 HB2 0.15 -0.03 0.05 -0.04 3.06 3.18 1skqA1 TYR 166 HB3 -0.17 0.13 0.14 -0.04 2.98 3.05 1skqA1 TYR 166 HD2 0.12 0.00 -0.06 -0.04 7.15 7.18 1skqA1 TYR 166 HE2 0.22 0.02 -0.21 -0.04 6.85 6.84 1skqA1 LYS 167 H -0.11 0.63 -0.05 -0.55 8.42 8.33 1skqA1 LYS 167 HA -0.32 0.04 0.41 -0.75 4.32 3.70 1skqA1 LYS 167 HB2 -0.13 0.07 0.10 -0.04 1.87 1.86 1skqA1 LYS 167 HB3 -0.12 -0.02 -0.00 -0.04 1.79 1.61 1skqA1 LYS 167 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.43 1skqA1 LYS 167 HG3 -0.07 0.12 0.04 -0.04 1.46 1.51 1skqA1 LYS 167 HD2 -0.11 -0.06 -0.07 -0.04 1.69 1.41 1skqA1 LYS 167 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.56 1skqA1 LYS 167 HE2 0.04 0.03 -0.02 -0.04 2.99 3.00 1skqA1 LYS 167 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.86 1skqA1 GLU 168 H -0.17 0.47 -0.24 -0.55 8.60 8.12 1skqA1 GLU 168 HA -0.13 0.04 0.40 -0.75 4.29 3.85 1skqA1 GLU 168 HB2 -0.15 0.09 0.20 -0.04 2.09 2.19 1skqA1 GLU 168 HB3 -0.12 -0.05 -0.00 -0.04 1.99 1.78 1skqA1 GLU 168 HG2 -0.07 -0.02 0.03 -0.04 2.34 2.24 1skqA1 GLU 168 HG3 -0.10 0.03 0.03 -0.04 2.34 2.27 1skqA1 ILE 169 H -0.28 0.47 -0.22 -0.55 8.25 7.67 1skqA1 ILE 169 HA -0.46 -0.01 0.35 -0.75 4.18 3.31 1skqA1 ILE 169 HB -0.30 0.14 0.17 -0.04 1.89 1.86 1skqA1 ILE 169 HG12 -1.58 -0.07 -0.02 -0.04 1.49 -0.23 1skqA1 ILE 169 HG13 -0.49 0.10 0.06 -0.04 1.21 0.84 1skqA1 ILE 169 HG23 -0.19 -0.02 -0.20 -0.04 0.93 0.48 1skqA1 ILE 169 HD13 -0.26 -0.01 -0.07 -0.04 0.88 0.50 1skqA1 VAL 170 H -0.47 0.63 -0.05 -0.55 8.24 7.80 1skqA1 VAL 170 HA -0.72 0.00 0.30 -0.75 4.13 2.96 1skqA1 VAL 170 HB -0.56 0.06 0.12 -0.04 2.12 1.69 1skqA1 VAL 170 HG13 -1.13 0.00 -0.13 -0.04 0.97 -0.33 1skqA1 VAL 170 HG23 -0.96 0.03 -0.02 -0.04 0.95 -0.03 1skqA1 ASP 171 H -0.27 0.67 -0.23 -0.55 8.40 8.03 1skqA1 ASP 171 HA -0.17 0.05 0.45 -0.75 4.63 4.21 1skqA1 ASP 171 HB2 -0.13 0.05 0.12 -0.04 2.71 2.71 1skqA1 ASP 171 HB3 -0.10 0.04 0.11 -0.04 2.70 2.72 1skqA1 GLN 172 H -0.09 0.62 -0.08 -0.55 8.47 8.37 1skqA1 GLN 172 HA 0.04 0.03 0.46 -0.75 4.36 4.14 1skqA1 GLN 172 HB2 0.11 0.02 0.11 -0.04 2.15 2.35 1skqA1 GLN 172 HB3 0.12 -0.05 0.01 -0.04 2.02 2.07 1skqA1 GLN 172 HG2 0.02 -0.05 0.02 -0.04 2.40 2.34 1skqA1 GLN 172 HG3 -0.02 0.33 0.09 -0.04 2.39 2.74 1skqA1 GLN 172 HE21 0.10 -0.05 -0.05 -0.04 6.97 6.92 1skqA1 GLN 172 HE22 0.01 -0.00 -0.08 -0.04 7.69 7.58 1skqA1 VAL 173 H 0.03 0.70 -0.06 -0.55 8.24 8.36 1skqA1 VAL 173 HA 0.18 0.01 0.44 -0.75 4.13 4.00 1skqA1 VAL 173 HB 0.24 0.10 0.06 -0.04 2.12 2.48 1skqA1 VAL 173 HG13 0.23 -0.01 -0.19 -0.04 0.97 0.96 1skqA1 VAL 173 HG23 0.20 -0.01 -0.03 -0.04 0.95 1.07 1skqA1 SER 174 H -0.02 0.57 -0.23 -0.55 8.46 8.24 1skqA1 SER 174 HA 0.18 0.03 0.34 -0.75 4.49 4.28 1skqA1 SER 174 HB2 -0.06 0.06 0.14 -0.04 3.95 4.06 1skqA1 SER 174 HB3 0.03 -0.03 -0.01 -0.04 3.93 3.88 1skqA1 LYS 175 H 0.05 0.56 -0.16 -0.55 8.42 8.32 1skqA1 LYS 175 HA 0.05 0.03 0.42 -0.75 4.32 4.08 1skqA1 LYS 175 HB2 0.08 0.08 0.16 -0.04 1.87 2.14 1skqA1 LYS 175 HB3 0.07 -0.05 -0.01 -0.04 1.79 1.76 1skqA1 LYS 175 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 1skqA1 LYS 175 HG3 0.01 0.18 0.08 -0.04 1.46 1.69 1skqA1 LYS 175 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.64 1skqA1 LYS 175 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1skqA1 LYS 175 HE2 0.02 0.06 -0.11 -0.04 2.99 2.93 1skqA1 LYS 175 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.98 1skqA1 PHE 176 H 0.25 0.53 -0.19 -0.55 8.34 8.37 1skqA1 PHE 176 HA 0.13 0.01 0.39 -0.75 4.62 4.39 1skqA1 PHE 176 HB2 0.07 -0.01 0.10 -0.04 3.15 3.26 1skqA1 PHE 176 HB3 0.06 0.10 0.16 -0.04 3.06 3.33 1skqA1 PHE 176 HD2 0.06 0.01 -0.10 -0.04 7.28 7.21 1skqA1 PHE 176 HE2 -0.04 -0.01 -0.05 -0.04 7.38 7.24 1skqA1 PHE 176 HZ -0.48 0.01 -0.04 -0.04 7.32 6.76 1skqA1 MET 177 H 0.21 0.65 -0.14 -0.55 8.47 8.65 1skqA1 MET 177 HA 0.05 -0.04 0.33 -0.75 4.52 4.10 1skqA1 MET 177 HB2 0.07 0.11 0.13 -0.04 2.15 2.42 1skqA1 MET 177 HB3 -0.01 0.04 -0.07 -0.04 2.03 1.94 1skqA1 MET 177 HG2 -0.25 -0.07 -0.04 -0.04 2.63 2.23 1skqA1 MET 177 HG3 0.12 0.10 0.02 -0.04 2.56 2.76 1skqA1 MET 177 HE3 -0.33 -0.03 -0.13 -0.04 2.10 1.57 1skqA1 ARG 178 H 0.08 0.60 -0.19 -0.55 8.46 8.40 1skqA1 ARG 178 HA 0.09 0.14 0.27 -0.75 4.34 4.08 1skqA1 ARG 178 HB2 0.04 0.05 0.14 -0.04 1.90 2.09 1skqA1 ARG 178 HB3 0.03 -0.08 -0.03 -0.04 1.80 1.67 1skqA1 ARG 178 HG2 0.07 0.09 -0.03 -0.04 1.67 1.76 1skqA1 ARG 178 HG3 0.07 0.11 0.01 -0.04 1.67 1.81 1skqA1 ARG 178 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.15 1skqA1 ARG 178 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.18 1skqA1 SER 179 H -0.01 0.54 -0.29 -0.55 8.46 8.15 1skqA1 SER 179 HA -0.08 -0.01 0.40 -0.75 4.49 4.05 1skqA1 SER 179 HB2 -0.13 -0.11 0.12 -0.04 3.95 3.79 1skqA1 SER 179 HB3 -0.03 0.01 0.12 -0.04 3.93 3.98 1skqA1 TYR 180 H 0.04 0.44 -0.54 -0.55 8.29 7.68 1skqA1 TYR 180 HA -0.08 0.19 0.99 -0.75 4.56 4.90 1skqA1 TYR 180 HB2 -0.19 0.08 0.08 -0.04 3.06 2.99 1skqA1 TYR 180 HB3 -0.01 -0.07 0.19 -0.04 2.98 3.05 1skqA1 TYR 180 HD2 -0.49 0.11 -0.03 -0.04 7.15 6.69 1skqA1 TYR 180 HE2 -0.10 -0.05 -0.03 -0.04 6.85 6.63 1skqA1 GLY 181 H 0.03 0.56 -0.31 -0.55 8.43 8.16 1skqA1 GLY 181 HA2 0.02 0.02 0.27 -0.51 4.01 3.81 1skqA1 GLY 181 HA3 0.02 0.03 0.28 -0.51 4.01 3.82 1skqA1 PHE 182 H 0.24 0.11 -1.19 -0.55 8.34 6.95 1skqA1 PHE 182 HA 0.04 -0.03 0.31 -0.75 4.62 4.20 1skqA1 PHE 182 HB2 0.07 0.04 0.01 -0.04 3.15 3.23 1skqA1 PHE 182 HB3 0.06 -0.06 0.01 -0.04 3.06 3.03 1skqA1 PHE 182 HD2 0.05 -0.01 -0.25 -0.04 7.28 7.03 1skqA1 PHE 182 HE2 0.03 0.02 -0.11 -0.04 7.38 7.28 1skqA1 PHE 182 HZ 0.02 0.16 -0.16 -0.04 7.32 7.30 1skqA1 ASN 183 H 0.02 0.11 0.30 -0.55 8.53 8.41 1skqA1 ASN 183 HA 0.09 0.10 0.30 -0.75 4.76 4.49 1skqA1 ASN 183 HB2 0.02 0.09 0.20 -0.04 2.88 3.16 1skqA1 ASN 183 HB3 0.11 -0.08 0.15 -0.04 2.79 2.93 1skqA1 ASN 183 HD21 0.03 -0.02 0.01 -0.04 7.03 7.01 1skqA1 ASN 183 HD22 0.02 0.06 0.05 -0.04 7.74 7.83 1skqA1 THR 184 H 0.24 0.10 -0.05 -0.55 8.28 8.02 1skqA1 THR 184 HA 0.13 -0.01 0.33 -0.75 4.39 4.08 1skqA1 THR 184 HB 0.10 0.43 0.10 -0.04 4.32 4.91 1skqA1 THR 184 HG23 0.09 -0.03 -0.11 -0.04 1.22 1.13 1skqA1 ASN 185 H 0.08 0.19 -0.17 -0.55 8.53 8.08 1skqA1 ASN 185 HA 0.07 0.13 0.51 -0.75 4.76 4.71 1skqA1 ASN 185 HB2 0.05 0.02 0.07 -0.04 2.88 2.98 1skqA1 ASN 185 HB3 0.05 0.01 0.08 -0.04 2.79 2.89 1skqA1 ASN 185 HD21 0.04 0.02 -0.02 -0.04 7.03 7.03 1skqA1 ASN 185 HD22 0.04 0.03 -0.00 -0.04 7.74 7.77 1skqA1 LYS 186 H 0.08 -0.03 -0.21 -0.55 8.42 7.70 1skqA1 LYS 186 HA 0.05 0.19 0.74 -0.75 4.32 4.55 1skqA1 LYS 186 HB2 0.07 -0.00 0.05 -0.04 1.87 1.95 1skqA1 LYS 186 HB3 0.05 0.01 0.10 -0.04 1.79 1.92 1skqA1 LYS 186 HG2 0.05 0.05 -0.01 -0.04 1.46 1.51 1skqA1 LYS 186 HG3 0.05 -0.09 -0.16 -0.04 1.46 1.22 1skqA1 LYS 186 HD2 0.04 -0.04 -0.05 -0.04 1.69 1.59 1skqA1 LYS 186 HD3 0.04 0.01 -0.08 -0.04 1.68 1.61 1skqA1 LYS 186 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.91 1skqA1 LYS 186 HE3 0.02 0.02 -0.03 -0.04 2.99 2.97 1skqA1 VAL 187 H 0.06 0.17 -0.40 -0.55 8.24 7.52 1skqA1 VAL 187 HA -0.09 0.31 0.55 -0.75 4.13 4.15 1skqA1 VAL 187 HB 0.06 0.08 0.07 -0.04 2.12 2.29 1skqA1 VAL 187 HG13 -0.42 -0.02 -0.25 -0.04 0.97 0.24 1skqA1 VAL 187 HG23 -0.01 -0.06 -0.08 -0.04 0.95 0.76 1skqA1 ARG 188 H -0.29 0.47 0.29 -0.55 8.46 8.38 1skqA1 ARG 188 HA -0.10 0.18 0.90 -0.75 4.34 4.58 1skqA1 ARG 188 HB2 -0.71 -0.05 0.03 -0.04 1.90 1.13 1skqA1 ARG 188 HB3 -1.59 -0.02 -0.04 -0.04 1.80 0.10 1skqA1 ARG 188 HG2 -0.21 0.14 -0.41 -0.04 1.67 1.16 1skqA1 ARG 188 HG3 -0.43 -0.00 -0.11 -0.04 1.67 1.08 1skqA1 ARG 188 HD2 -0.11 -0.08 -0.04 -0.04 3.22 2.95 1skqA1 ARG 188 HD3 -0.05 0.16 -0.19 -0.04 3.22 3.09 1skqA1 PHE 189 H 0.27 0.22 0.18 -0.55 8.34 8.47 1skqA1 PHE 189 HA 0.03 0.27 0.99 -0.75 4.62 5.16 1skqA1 PHE 189 HB2 0.13 -0.01 0.09 -0.04 3.15 3.32 1skqA1 PHE 189 HB3 0.10 -0.06 0.01 -0.04 3.06 3.08 1skqA1 PHE 189 HD2 -0.03 -0.00 -0.12 -0.04 7.28 7.08 1skqA1 PHE 189 HE2 -0.04 0.02 -0.14 -0.04 7.38 7.19 1skqA1 PHE 189 HZ -0.05 -0.01 -0.18 -0.04 7.32 7.05 1skqA1 VAL 190 H 0.23 0.54 0.33 -0.55 8.24 8.78 1skqA1 VAL 190 HA -0.01 0.19 0.65 -0.75 4.13 4.20 1skqA1 VAL 190 HB 0.39 0.14 -0.21 -0.04 2.12 2.41 1skqA1 VAL 190 HG13 0.09 -0.04 -0.12 -0.04 0.97 0.86 1skqA1 VAL 190 HG23 -0.16 -0.01 -0.07 -0.04 0.95 0.67 1skqA1 PRO 191 HA -0.04 0.21 0.83 -0.51 4.44 4.93 1skqA1 PRO 191 HB2 -0.29 -0.04 -0.00 -0.04 2.28 1.90 1skqA1 PRO 191 HB3 -0.94 0.00 0.07 -0.04 2.02 1.10 1skqA1 PRO 191 HG2 -0.98 -0.00 0.16 -0.04 2.03 1.17 1skqA1 PRO 191 HG3 -1.11 0.02 0.06 -0.04 2.03 0.95 1skqA1 PRO 191 HD2 -1.74 0.18 0.22 -0.04 3.68 2.29 1skqA1 PRO 191 HD3 -0.93 0.15 0.05 -0.04 3.65 2.88 1skqA1 VAL 192 H -0.02 0.74 0.30 -0.55 8.24 8.71 1skqA1 VAL 192 HA -0.11 0.31 0.86 -0.75 4.13 4.44 1skqA1 VAL 192 HB -0.07 -0.02 -0.15 -0.04 2.12 1.83 1skqA1 VAL 192 HG13 -0.08 0.05 -0.47 -0.04 0.97 0.43 1skqA1 VAL 192 HG23 -0.01 -0.05 -0.37 -0.04 0.95 0.49 1skqA1 VAL 193 H -0.06 0.57 0.06 -0.55 8.24 8.26 1skqA1 VAL 193 HA 0.01 -0.06 0.87 -0.75 4.13 4.19 1skqA1 VAL 193 HB 0.03 -0.02 0.17 -0.04 2.12 2.26 1skqA1 VAL 193 HG13 0.04 -0.02 -0.02 -0.04 0.97 0.93 1skqA1 VAL 193 HG23 0.16 -0.02 -0.14 -0.04 0.95 0.90 1skqA1 ALA 194 H 0.00 0.08 0.07 -0.55 8.40 8.00 1skqA1 ALA 194 HA -0.05 0.10 0.30 -0.75 4.34 3.94 1skqA1 ALA 194 HB3 0.03 0.03 -0.06 -0.04 1.41 1.37 1skqA1 PRO 195 HA 0.13 0.14 0.39 -0.51 4.44 4.58 1skqA1 PRO 195 HB2 0.06 0.02 -0.02 -0.04 2.28 2.29 1skqA1 PRO 195 HB3 0.16 0.09 0.04 -0.04 2.02 2.27 1skqA1 PRO 195 HG2 0.06 0.05 0.03 -0.04 2.03 2.13 1skqA1 PRO 195 HG3 0.11 0.08 0.03 -0.04 2.03 2.21 1skqA1 PRO 195 HD2 0.03 -0.05 -0.06 -0.04 3.68 3.56 1skqA1 PRO 195 HD3 0.05 0.06 0.11 -0.04 3.65 3.84 1skqA1 SER 196 H -0.02 0.05 -0.30 -0.55 8.46 7.64 1skqA1 SER 196 HA -0.07 0.29 0.87 -0.75 4.49 4.83 1skqA1 SER 196 HB2 0.04 0.06 0.11 -0.04 3.95 4.12 1skqA1 SER 196 HB3 0.02 0.00 0.01 -0.04 3.93 3.93 1skqA1 GLY 197 H -0.13 0.33 -0.18 -0.55 8.43 7.91 1skqA1 GLY 197 HA2 -0.18 0.03 0.29 -0.51 4.01 3.63 1skqA1 GLY 197 HA3 -0.12 0.18 0.55 -0.51 4.01 4.11 1skqA1 ASP 198 H -0.11 0.09 -0.28 -0.55 8.40 7.55 1skqA1 ASP 198 HA -0.34 0.12 0.22 -0.75 4.63 3.88 1skqA1 ASP 198 HB2 -0.02 -0.04 0.13 -0.04 2.71 2.74 1skqA1 ASP 198 HB3 -0.07 -0.01 -0.01 -0.04 2.70 2.57 1skqA1 ASN 199 H -0.29 0.44 0.27 -0.55 8.53 8.41 1skqA1 ASN 199 HA -0.14 0.06 0.39 -0.75 4.76 4.32 1skqA1 ASN 199 HB2 -0.20 0.16 0.14 -0.04 2.88 2.95 1skqA1 ASN 199 HB3 -0.19 -0.00 0.22 -0.04 2.79 2.78 1skqA1 ASN 199 HD21 -0.29 -0.02 0.07 -0.04 7.03 6.75 1skqA1 ASN 199 HD22 -0.42 0.47 0.13 -0.04 7.74 7.88 1skqA1 ILE 200 H -0.30 0.59 -0.35 -0.55 8.25 7.64 1skqA1 ILE 200 HA -0.09 0.06 0.90 -0.75 4.18 4.29 1skqA1 ILE 200 HB -0.19 -0.03 0.04 -0.04 1.89 1.68 1skqA1 ILE 200 HG12 -0.08 0.03 -0.18 -0.04 1.49 1.22 1skqA1 ILE 200 HG13 -0.12 0.09 -0.53 -0.04 1.21 0.60 1skqA1 ILE 200 HG23 -0.12 0.03 -0.17 -0.04 0.93 0.62 1skqA1 ILE 200 HD13 -0.09 -0.04 -0.23 -0.04 0.88 0.48 1skqA1 THR 201 H -0.24 0.30 0.21 -0.55 8.28 8.00 1skqA1 THR 201 HA -0.05 0.18 0.86 -0.75 4.39 4.62 1skqA1 THR 201 HB -0.01 0.09 0.12 -0.04 4.32 4.48 1skqA1 THR 201 HG23 -0.09 0.00 -0.13 -0.04 1.22 0.97 1skqA1 HIS 202 H -0.37 0.16 0.07 -0.55 8.41 7.72 1skqA1 HIS 202 HA -0.05 0.15 0.38 -0.75 4.63 4.36 1skqA1 HIS 202 HB2 -0.05 0.01 0.11 -0.04 3.26 3.30 1skqA1 HIS 202 HB3 -0.05 0.18 -0.01 -0.04 3.20 3.27 1skqA1 HIS 202 HD2 -0.07 0.04 -0.18 -0.04 6.97 6.72 1skqA1 HIS 202 HE1 -0.07 -0.11 -0.18 -0.04 7.75 7.34 1skqA1 LYS 203 H 0.06 0.20 0.11 -0.55 8.42 8.23 1skqA1 LYS 203 HA -0.05 0.04 0.59 -0.75 4.32 4.14 1skqA1 LYS 203 HB2 -0.03 0.03 0.08 -0.04 1.87 1.91 1skqA1 LYS 203 HB3 -0.01 0.00 0.10 -0.04 1.79 1.84 1skqA1 LYS 203 HG2 -0.05 0.11 -0.14 -0.04 1.46 1.33 1skqA1 LYS 203 HG3 -0.05 -0.09 0.11 -0.04 1.46 1.38 1skqA1 LYS 203 HD2 -0.06 0.04 0.00 -0.04 1.69 1.64 1skqA1 LYS 203 HD3 -0.05 -0.04 -0.00 -0.04 1.68 1.55 1skqA1 LYS 203 HE2 -0.08 -0.03 -0.00 -0.04 2.99 2.84 1skqA1 LYS 203 HE3 -0.09 0.11 0.05 -0.04 2.99 3.01 1skqA1 SER 204 H -0.10 0.18 0.21 -0.55 8.46 8.21 1skqA1 SER 204 HA -0.03 0.08 0.53 -0.75 4.49 4.32 1skqA1 SER 204 HB2 -0.17 0.01 0.04 -0.04 3.95 3.80 1skqA1 SER 204 HB3 -0.21 0.15 0.09 -0.04 3.93 3.91 1skqA1 GLU 205 H -0.10 0.14 0.16 -0.55 8.60 8.26 1skqA1 GLU 205 HA -0.10 0.26 0.76 -0.75 4.29 4.45 1skqA1 GLU 205 HB2 -0.09 -0.03 0.06 -0.04 2.09 1.99 1skqA1 GLU 205 HB3 -0.08 0.03 0.14 -0.04 1.99 2.04 1skqA1 GLU 205 HG2 -0.05 0.02 -0.07 -0.04 2.34 2.20 1skqA1 GLU 205 HG3 -0.06 0.01 0.01 -0.04 2.34 2.26 1skqA1 ASN 206 H -0.28 -0.05 -0.12 -0.55 8.53 7.54 1skqA1 ASN 206 HA -0.30 0.30 0.87 -0.75 4.76 4.87 1skqA1 ASN 206 HB2 -0.86 -0.07 -0.01 -0.04 2.88 1.89 1skqA1 ASN 206 HB3 -1.72 0.05 0.07 -0.04 2.79 1.15 1skqA1 ASN 206 HD21 -0.11 0.06 -0.03 -0.04 7.03 6.90 1skqA1 ASN 206 HD22 -0.27 -0.07 -0.01 -0.04 7.74 7.35 1skqA1 MET 207 H -0.34 0.16 -0.41 -0.55 8.47 7.34 1skqA1 MET 207 HA -0.59 0.24 0.87 -0.75 4.52 4.28 1skqA1 MET 207 HB2 -0.56 0.01 0.08 -0.04 2.15 1.64 1skqA1 MET 207 HB3 -1.51 0.00 0.11 -0.04 2.03 0.59 1skqA1 MET 207 HG2 -0.03 0.17 -0.12 -0.04 2.63 2.61 1skqA1 MET 207 HG3 -0.33 -0.18 -0.59 -0.04 2.56 1.42 1skqA1 MET 207 HE3 -0.05 -0.03 -0.26 -0.04 2.10 1.72 1skqA1 LYS 208 H -0.22 0.23 -0.17 -0.55 8.42 7.71 1skqA1 LYS 208 HA -0.16 0.17 0.35 -0.75 4.32 3.92 1skqA1 LYS 208 HB2 0.01 -0.01 -0.02 -0.04 1.87 1.81 1skqA1 LYS 208 HB3 -0.03 0.05 0.05 -0.04 1.79 1.81 1skqA1 LYS 208 HG2 -0.04 0.03 -0.01 -0.04 1.46 1.39 1skqA1 LYS 208 HG3 -0.09 0.05 -0.05 -0.04 1.46 1.33 1skqA1 LYS 208 HD2 -0.10 0.24 -0.11 -0.04 1.69 1.68 1skqA1 LYS 208 HD3 -0.19 -0.31 -0.47 -0.04 1.68 0.66 1skqA1 LYS 208 HE2 -0.11 0.03 -0.29 -0.04 2.99 2.59 1skqA1 LYS 208 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1skqA1 TRP 209 H -0.41 -0.00 -0.38 -0.55 7.97 6.63 1skqA1 TRP 209 HA 0.01 0.14 0.46 -0.75 4.62 4.48 1skqA1 TRP 209 HB2 0.05 0.01 0.03 -0.04 3.23 3.28 1skqA1 TRP 209 HB3 0.03 -0.01 0.06 -0.04 3.23 3.27 1skqA1 TRP 209 HD1 0.03 0.01 0.04 -0.04 7.22 7.26 1skqA1 TRP 209 HE1 0.06 0.48 0.15 -0.04 10.20 10.85 1skqA1 TRP 209 HE3 0.11 0.05 -0.45 -0.04 7.59 7.26 1skqA1 TRP 209 HZ2 0.01 -0.04 -0.37 -0.04 7.44 7.00 1skqA1 TRP 209 HZ3 -0.22 0.03 -0.07 -0.04 7.13 6.83 1skqA1 TRP 209 HH2 -0.44 -0.02 -0.09 -0.04 7.19 6.59 1skqA1 TYR 210 H -0.55 0.45 -0.34 -0.55 8.29 7.30 1skqA1 TYR 210 HA 0.09 0.08 0.79 -0.75 4.56 4.76 1skqA1 TYR 210 HB2 -1.02 -0.09 0.05 -0.04 3.06 1.97 1skqA1 TYR 210 HB3 -0.66 0.11 0.20 -0.04 2.98 2.58 1skqA1 TYR 210 HD2 -0.07 -0.02 -0.00 -0.04 7.15 7.01 1skqA1 TYR 210 HE2 0.07 0.11 -0.15 -0.04 6.85 6.84 1skqA1 ASN 211 H -0.36 0.14 0.10 -0.55 8.53 7.87 1skqA1 ASN 211 HA -0.27 0.19 0.76 -0.75 4.76 4.68 1skqA1 ASN 211 HB2 -0.11 -0.01 0.08 -0.04 2.88 2.80 1skqA1 ASN 211 HB3 -0.12 -0.01 0.19 -0.04 2.79 2.81 1skqA1 ASN 211 HD21 0.02 0.01 -0.10 -0.04 7.03 6.92 1skqA1 ASN 211 HD22 0.02 0.02 -0.07 -0.04 7.74 7.66 1skqA1 GLY 212 H -1.95 0.05 -0.16 -0.55 8.43 5.83 1skqA1 GLY 212 HA2 -0.25 0.23 0.92 -0.51 4.01 4.40 1skqA1 GLY 212 HA3 -0.40 0.05 0.34 -0.51 4.01 3.50 1skqA1 PRO 213 HA -0.18 0.00 0.46 -0.51 4.44 4.22 1skqA1 PRO 213 HB2 -1.43 0.08 -0.11 -0.04 2.28 0.77 1skqA1 PRO 213 HB3 -0.41 -0.02 -0.01 -0.04 2.02 1.53 1skqA1 PRO 213 HG2 -0.44 0.10 0.01 -0.04 2.03 1.65 1skqA1 PRO 213 HG3 -0.20 0.05 0.02 -0.04 2.03 1.86 1skqA1 PRO 213 HD2 -0.03 0.13 0.19 -0.04 3.68 3.93 1skqA1 PRO 213 HD3 -0.09 0.14 0.21 -0.04 3.65 3.87 1skqA1 THR 214 H -0.11 0.04 0.11 -0.55 8.28 7.77 1skqA1 THR 214 HA -0.01 0.18 0.47 -0.75 4.39 4.27 1skqA1 THR 214 HB -0.06 0.02 0.06 -0.04 4.32 4.31 1skqA1 THR 214 HG23 -0.04 -0.12 -0.18 -0.04 1.22 0.84 1skqA1 LEU 215 H -0.02 0.68 0.29 -0.55 8.37 8.77 1skqA1 LEU 215 HA 0.20 0.10 0.29 -0.75 4.35 4.19 1skqA1 LEU 215 HB2 0.01 0.07 0.12 -0.04 1.64 1.79 1skqA1 LEU 215 HB3 -0.02 -0.03 0.13 -0.04 1.64 1.68 1skqA1 LEU 215 HG 0.06 0.04 -0.08 -0.04 1.64 1.61 1skqA1 LEU 215 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.72 1skqA1 LEU 215 HD23 -0.01 -0.00 -0.26 -0.04 0.89 0.58 1skqA1 GLU 216 H -0.01 0.50 -0.03 -0.55 8.60 8.51 1skqA1 GLU 216 HA 0.07 0.07 0.33 -0.75 4.29 4.01 1skqA1 GLU 216 HB2 0.01 0.06 0.07 -0.04 2.09 2.19 1skqA1 GLU 216 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1skqA1 GLU 216 HG2 0.08 -0.05 -0.24 -0.04 2.34 2.08 1skqA1 GLU 216 HG3 0.13 0.02 0.01 -0.04 2.34 2.46 1skqA1 GLU 217 H -0.02 0.03 -0.40 -0.55 8.60 7.66 1skqA1 GLU 217 HA 0.02 0.06 0.43 -0.75 4.29 4.04 1skqA1 GLU 217 HB2 -0.15 0.02 0.07 -0.04 2.09 1.99 1skqA1 GLU 217 HB3 -0.10 0.07 -0.02 -0.04 1.99 1.91 1skqA1 GLU 217 HG2 -0.03 0.07 -0.00 -0.04 2.34 2.34 1skqA1 GLU 217 HG3 -0.03 -0.06 -0.03 -0.04 2.34 2.17 1skqA1 TYR 218 H 0.04 0.46 -0.29 -0.55 8.29 7.95 1skqA1 TYR 218 HA 0.07 0.07 0.46 -0.75 4.56 4.41 1skqA1 TYR 218 HB2 0.04 0.05 0.05 -0.04 3.06 3.16 1skqA1 TYR 218 HB3 0.05 0.03 -0.12 -0.04 2.98 2.90 1skqA1 TYR 218 HD2 0.07 -0.02 -0.16 -0.04 7.15 6.99 1skqA1 TYR 218 HE2 0.16 0.08 -0.09 -0.04 6.85 6.96 1skqA1 LEU 219 H 0.16 0.45 -0.20 -0.55 8.37 8.24 1skqA1 LEU 219 HA 0.16 0.07 0.40 -0.75 4.35 4.22 1skqA1 LEU 219 HB2 0.15 0.11 0.11 -0.04 1.64 1.97 1skqA1 LEU 219 HB3 0.09 -0.03 -0.08 -0.04 1.64 1.58 1skqA1 LEU 219 HG 0.01 0.11 -0.08 -0.04 1.64 1.64 1skqA1 LEU 219 HD13 -0.07 -0.04 -0.15 -0.04 0.93 0.63 1skqA1 LEU 219 HD23 -0.28 -0.00 -0.13 -0.04 0.89 0.44 1skqA1 ASP 220 H 0.18 0.35 -0.31 -0.55 8.40 8.07 1skqA1 ASP 220 HA 0.27 0.06 0.51 -0.75 4.63 4.71 1skqA1 ASP 220 HB2 0.08 0.07 0.15 -0.04 2.71 2.96 1skqA1 ASP 220 HB3 0.03 0.01 0.08 -0.04 2.70 2.78 1skqA1 GLN 221 H 0.20 0.24 -0.58 -0.55 8.47 7.78 1skqA1 GLN 221 HA 0.13 0.07 0.63 -0.75 4.36 4.43 1skqA1 GLN 221 HB2 0.25 0.11 0.11 -0.04 2.15 2.58 1skqA1 GLN 221 HB3 0.17 -0.05 0.06 -0.04 2.02 2.16 1skqA1 GLN 221 HG2 0.09 -0.04 -0.01 -0.04 2.40 2.41 1skqA1 GLN 221 HG3 0.09 0.09 -0.04 -0.04 2.39 2.49 1skqA1 GLN 221 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 1skqA1 GLN 221 HE22 -0.00 -0.03 -0.07 -0.04 7.69 7.54 1skqA1 LEU 222 H 0.29 0.24 -0.46 -0.55 8.37 7.89 1skqA1 LEU 222 HA 0.13 -0.01 0.36 -0.75 4.35 4.07 1skqA1 LEU 222 HB2 0.16 0.05 -0.00 -0.04 1.64 1.80 1skqA1 LEU 222 HB3 0.05 0.04 -0.06 -0.04 1.64 1.63 1skqA1 LEU 222 HG 0.18 0.05 0.12 -0.04 1.64 1.95 1skqA1 LEU 222 HD13 0.17 -0.03 -0.04 -0.04 0.93 1.00 1skqA1 LEU 222 HD23 0.07 -0.01 0.03 -0.04 0.89 0.94 1skqA1 GLU 223 H 0.08 0.09 0.18 -0.55 8.60 8.39 1skqA1 GLU 223 HA 0.11 0.11 0.76 -0.75 4.29 4.52 1skqA1 GLU 223 HB2 0.05 -0.06 0.12 -0.04 2.09 2.15 1skqA1 GLU 223 HB3 0.04 0.08 0.03 -0.04 1.99 2.10 1skqA1 GLU 223 HG2 0.06 -0.02 0.01 -0.04 2.34 2.35 1skqA1 GLU 223 HG3 0.08 0.14 -0.04 -0.04 2.34 2.48 1skqA1 LEU 224 H 0.08 0.07 0.12 -0.55 8.37 8.09 1skqA1 LEU 224 HA -0.02 0.11 0.56 -0.75 4.35 4.25 1skqA1 LEU 224 HB2 0.05 -0.08 0.12 -0.04 1.64 1.68 1skqA1 LEU 224 HB3 0.01 0.10 0.03 -0.04 1.64 1.74 1skqA1 LEU 224 HG 0.11 0.01 -0.06 -0.04 1.64 1.66 1skqA1 LEU 224 HD13 0.11 -0.02 0.02 -0.04 0.93 1.00 1skqA1 LEU 224 HD23 -0.03 0.00 -0.00 -0.04 0.89 0.82 1skqA1 PRO 225 HA -0.02 0.07 0.43 -0.51 4.44 4.41 1skqA1 PRO 225 HB2 -0.05 0.12 0.11 -0.04 2.28 2.41 1skqA1 PRO 225 HB3 -0.04 0.02 0.16 -0.04 2.02 2.12 1skqA1 PRO 225 HG2 -0.03 0.02 0.01 -0.04 2.03 1.99 1skqA1 PRO 225 HG3 -0.04 0.03 0.10 -0.04 2.03 2.08 1skqA1 PRO 225 HD2 -0.03 0.01 0.20 -0.04 3.68 3.83 1skqA1 PRO 225 HD3 -0.03 0.16 0.23 -0.04 3.65 3.97 1skqA1 PRO 226 HA -0.03 -0.02 0.51 -0.51 4.44 4.39 1skqA1 PRO 226 HB2 -0.08 0.05 0.00 -0.04 2.28 2.21 1skqA1 PRO 226 HB3 -0.05 -0.01 0.07 -0.04 2.02 1.99 1skqA1 PRO 226 HG2 -0.07 0.04 0.09 -0.04 2.03 2.04 1skqA1 PRO 226 HG3 -0.04 0.02 0.08 -0.04 2.03 2.05 1skqA1 PRO 226 HD2 -0.07 0.14 0.20 -0.04 3.68 3.90 1skqA1 PRO 226 HD3 -0.04 0.09 0.22 -0.04 3.65 3.88 1skqA1 LYS 227 H -0.02 0.04 0.18 -0.55 8.42 8.06 1skqA1 LYS 227 HA -0.03 0.25 0.71 -0.75 4.32 4.49 1skqA1 LYS 227 HB2 -0.02 -0.08 0.16 -0.04 1.87 1.89 1skqA1 LYS 227 HB3 -0.02 -0.07 0.09 -0.04 1.79 1.75 1skqA1 LYS 227 HG2 -0.02 0.12 0.02 -0.04 1.46 1.55 1skqA1 LYS 227 HG3 -0.01 0.03 0.06 -0.04 1.46 1.49 1skqA1 LYS 227 HD2 -0.01 0.03 0.02 -0.04 1.69 1.70 1skqA1 LYS 227 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.61 1skqA1 LYS 227 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1skqA1 LYS 227 HE3 -0.01 -0.09 0.05 -0.04 2.99 2.90 1skqA1 PRO 228 HA -0.03 0.12 0.46 -0.51 4.44 4.48 1skqA1 PRO 228 HB2 -0.01 -0.07 0.09 -0.04 2.28 2.25 1skqA1 PRO 228 HB3 0.00 0.32 0.27 -0.04 2.02 2.56 1skqA1 PRO 228 HG2 -0.02 0.02 0.13 -0.04 2.03 2.13 1skqA1 PRO 228 HG3 -0.03 0.10 0.16 -0.04 2.03 2.21 1skqA1 PRO 228 HD2 -0.02 0.03 0.23 -0.04 3.68 3.88 1skqA1 PRO 228 HD3 -0.03 0.25 0.27 -0.04 3.65 4.09 1skqA1 VAL 229 H -0.01 0.10 -0.25 -0.55 8.24 7.53 1skqA1 VAL 229 HA -0.00 0.12 0.38 -0.75 4.13 3.88 1skqA1 VAL 229 HB -0.01 0.00 0.09 -0.04 2.12 2.16 1skqA1 VAL 229 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 1skqA1 VAL 229 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 1skqA1 ASP 230 H -0.01 0.38 -0.28 -0.55 8.40 7.94 1skqA1 ASP 230 HA 0.00 0.13 0.77 -0.75 4.63 4.78 1skqA1 ASP 230 HB2 -0.02 0.03 0.11 -0.04 2.71 2.80 1skqA1 ASP 230 HB3 -0.01 -0.02 0.15 -0.04 2.70 2.77 1skqA1 LYS 231 H -0.01 0.33 -0.22 -0.55 8.42 7.98 1skqA1 LYS 231 HA -0.03 0.07 0.54 -0.75 4.32 4.15 1skqA1 LYS 231 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 1skqA1 LYS 231 HB3 -0.12 0.05 0.11 -0.04 1.79 1.79 1skqA1 LYS 231 HG2 -0.15 -0.05 -0.08 -0.04 1.46 1.14 1skqA1 LYS 231 HG3 -0.08 -0.00 -0.20 -0.04 1.46 1.14 1skqA1 LYS 231 HD2 -0.17 -0.08 0.04 -0.04 1.69 1.44 1skqA1 LYS 231 HD3 -0.55 0.12 0.09 -0.04 1.68 1.29 1skqA1 LYS 231 HE2 -0.20 -0.07 -0.02 -0.04 2.99 2.65 1skqA1 LYS 231 HE3 -0.14 0.00 -0.14 -0.04 2.99 2.67 1skqA1 PRO 232 HA 0.11 -0.03 0.46 -0.51 4.44 4.47 1skqA1 PRO 232 HB2 0.28 0.07 -0.05 -0.04 2.28 2.54 1skqA1 PRO 232 HB3 0.11 -0.01 0.08 -0.04 2.02 2.17 1skqA1 PRO 232 HG2 0.20 0.03 0.05 -0.04 2.03 2.27 1skqA1 PRO 232 HG3 0.10 0.01 0.06 -0.04 2.03 2.16 1skqA1 PRO 232 HD2 0.16 0.12 0.15 -0.04 3.68 4.07 1skqA1 PRO 232 HD3 0.01 0.12 0.21 -0.04 3.65 3.95 1skqA1 LEU 233 H 0.05 -0.01 0.16 -0.55 8.37 8.03 1skqA1 LEU 233 HA -0.07 0.30 0.18 -0.75 4.35 4.01 1skqA1 LEU 233 HB2 -0.31 0.00 0.10 -0.04 1.64 1.40 1skqA1 LEU 233 HB3 -0.43 -0.20 0.12 -0.04 1.64 1.08 1skqA1 LEU 233 HG -0.31 0.10 -0.46 -0.04 1.64 0.92 1skqA1 LEU 233 HD13 -0.23 0.07 -0.28 -0.04 0.93 0.45 1skqA1 LEU 233 HD23 -0.74 -0.04 -0.31 -0.04 0.89 -0.25 1skqA1 ARG 234 H -0.12 0.41 0.25 -0.55 8.46 8.45 1skqA1 ARG 234 HA -0.25 0.32 0.69 -0.75 4.34 4.34 1skqA1 ARG 234 HB2 -0.15 -0.10 0.06 -0.04 1.90 1.68 1skqA1 ARG 234 HB3 -0.27 -0.05 -0.07 -0.04 1.80 1.36 1skqA1 ARG 234 HG2 -0.51 0.16 -0.39 -0.04 1.67 0.89 1skqA1 ARG 234 HG3 -0.83 -0.07 -0.12 -0.04 1.67 0.61 1skqA1 ARG 234 HD2 -0.43 -0.10 -0.06 -0.04 3.22 2.59 1skqA1 ARG 234 HD3 -0.37 0.27 0.13 -0.04 3.22 3.20 1skqA1 ILE 235 H -0.21 0.46 0.14 -0.55 8.25 8.10 1skqA1 ILE 235 HA -0.11 0.28 0.96 -0.75 4.18 4.55 1skqA1 ILE 235 HB -0.13 -0.11 0.01 -0.04 1.89 1.62 1skqA1 ILE 235 HG12 -0.20 0.05 -0.29 -0.04 1.49 1.00 1skqA1 ILE 235 HG13 -0.26 -0.00 -0.45 -0.04 1.21 0.46 1skqA1 ILE 235 HG23 -0.02 0.03 -0.50 -0.04 0.93 0.40 1skqA1 ILE 235 HD13 -0.53 -0.01 -0.24 -0.04 0.88 0.06 1skqA1 PRO 236 HA -0.14 0.19 0.62 -0.51 4.44 4.60 1skqA1 PRO 236 HB2 0.02 -0.03 0.08 -0.04 2.28 2.32 1skqA1 PRO 236 HB3 -0.04 -0.04 0.15 -0.04 2.02 2.04 1skqA1 PRO 236 HG2 -0.06 0.06 0.06 -0.04 2.03 2.05 1skqA1 PRO 236 HG3 -0.32 0.06 -0.00 -0.04 2.03 1.73 1skqA1 PRO 236 HD2 -0.05 0.26 0.26 -0.04 3.68 4.10 1skqA1 PRO 236 HD3 -0.12 0.12 -0.04 -0.04 3.65 3.56 1skqA1 ILE 237 H 0.02 0.82 0.36 -0.55 8.25 8.90 1skqA1 ILE 237 HA 0.07 0.10 0.56 -0.75 4.18 4.15 1skqA1 ILE 237 HB 0.05 0.07 0.15 -0.04 1.89 2.12 1skqA1 ILE 237 HG12 0.08 0.08 -0.20 -0.04 1.49 1.40 1skqA1 ILE 237 HG13 0.21 -0.08 -0.15 -0.04 1.21 1.15 1skqA1 ILE 237 HG23 0.01 -0.04 -0.33 -0.04 0.93 0.52 1skqA1 ILE 237 HD13 0.19 -0.01 -0.30 -0.04 0.88 0.71 1skqA1 GLN 238 H 0.03 0.73 0.56 -0.55 8.47 9.25 1skqA1 GLN 238 HA 0.01 0.16 0.95 -0.75 4.36 4.73 1skqA1 GLN 238 HB2 0.03 -0.01 0.08 -0.04 2.15 2.21 1skqA1 GLN 238 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 1skqA1 GLN 238 HG2 0.03 -0.03 -0.02 -0.04 2.40 2.34 1skqA1 GLN 238 HG3 0.01 -0.04 -0.17 -0.04 2.39 2.15 1skqA1 GLN 238 HE21 0.01 0.02 0.08 -0.04 6.97 7.04 1skqA1 GLN 238 HE22 0.01 -0.06 0.04 -0.04 7.69 7.64 1skqA1 ASP 239 H -0.04 0.41 0.36 -0.55 8.40 8.58 1skqA1 ASP 239 HA -0.17 0.12 0.57 -0.75 4.63 4.39 1skqA1 ASP 239 HB2 -0.09 -0.05 -0.05 -0.04 2.71 2.48 1skqA1 ASP 239 HB3 -0.62 -0.01 0.03 -0.04 2.70 2.06 1skqA1 VAL 240 H -0.44 0.32 0.17 -0.55 8.24 7.75 1skqA1 VAL 240 HA -0.21 0.20 0.80 -0.75 4.13 4.17 1skqA1 VAL 240 HB -0.14 0.02 -0.22 -0.04 2.12 1.74 1skqA1 VAL 240 HG13 -0.15 0.06 -0.04 -0.04 0.97 0.80 1skqA1 VAL 240 HG23 -0.15 -0.01 -0.17 -0.04 0.95 0.58 1skqA1 TYR 241 H 0.00 0.61 0.19 -0.55 8.29 8.54 1skqA1 TYR 241 HA -0.04 0.20 0.93 -0.75 4.56 4.90 1skqA1 TYR 241 HB2 -0.04 0.02 -0.01 -0.04 3.06 2.98 1skqA1 TYR 241 HB3 -0.03 -0.02 0.04 -0.04 2.98 2.93 1skqA1 TYR 241 HD2 -0.04 0.09 -0.04 -0.04 7.15 7.12 1skqA1 TYR 241 HE2 -0.02 0.01 -0.09 -0.04 6.85 6.71 1skqA1 SER 242 H 0.11 0.26 0.15 -0.55 8.46 8.43 1skqA1 SER 242 HA 0.01 0.21 0.88 -0.75 4.49 4.83 1skqA1 SER 242 HB2 -0.00 -0.02 -0.03 -0.04 3.95 3.85 1skqA1 SER 242 HB3 -0.01 0.01 -0.04 -0.04 3.93 3.85 1skqA1 ILE 243 H 0.01 0.81 0.22 -0.55 8.25 8.74 1skqA1 ILE 243 HA 0.00 0.14 0.85 -0.75 4.18 4.41 1skqA1 ILE 243 HB -0.00 -0.05 0.14 -0.04 1.89 1.93 1skqA1 ILE 243 HG12 0.02 0.04 -0.21 -0.04 1.49 1.30 1skqA1 ILE 243 HG13 -0.02 0.03 -0.12 -0.04 1.21 1.06 1skqA1 ILE 243 HG23 -0.01 0.03 -0.10 -0.04 0.93 0.80 1skqA1 ILE 243 HD13 -0.04 0.04 -0.25 -0.04 0.88 0.60 1skqA1 SER 244 H 0.00 0.20 0.11 -0.55 8.46 8.23 1skqA1 SER 244 HA -0.00 -0.03 0.33 -0.75 4.49 4.03 1skqA1 SER 244 HB2 -0.00 0.02 0.17 -0.04 3.95 4.09 1skqA1 SER 244 HB3 -0.00 0.05 -0.01 -0.04 3.93 3.93 1skqA1 GLY 245 H -0.00 0.10 0.13 -0.55 8.43 8.11 1skqA1 GLY 245 HA2 -0.00 -0.00 0.36 -0.51 4.01 3.85 1skqA1 GLY 245 HA3 0.00 0.12 0.52 -0.51 4.01 4.15 1skqA1 VAL 246 H -0.00 0.46 -0.46 -0.55 8.24 7.70 1skqA1 VAL 246 HA 0.00 0.11 0.67 -0.75 4.13 4.17 1skqA1 VAL 246 HB -0.00 0.10 0.08 -0.04 2.12 2.26 1skqA1 VAL 246 HG13 0.00 -0.02 -0.28 -0.04 0.97 0.63 1skqA1 VAL 246 HG23 0.00 -0.00 -0.10 -0.04 0.95 0.81 1skqA1 GLY 247 H -0.00 0.56 0.24 -0.55 8.43 8.68 1skqA1 GLY 247 HA2 -0.01 -0.04 0.26 -0.51 4.01 3.71 1skqA1 GLY 247 HA3 -0.01 0.25 0.90 -0.51 4.01 4.64 1skqA1 THR 248 H -0.03 0.22 0.23 -0.55 8.28 8.16 1skqA1 THR 248 HA -0.04 0.13 0.78 -0.75 4.39 4.51 1skqA1 THR 248 HB -0.08 0.12 0.24 -0.04 4.32 4.56 1skqA1 THR 248 HG23 -0.14 0.01 -0.12 -0.04 1.22 0.92 1skqA1 VAL 249 H -0.02 0.81 0.34 -0.55 8.24 8.82 1skqA1 VAL 249 HA -0.12 0.42 1.09 -0.75 4.13 4.78 1skqA1 VAL 249 HB 0.06 -0.10 0.06 -0.04 2.12 2.10 1skqA1 VAL 249 HG13 -0.01 -0.00 -0.23 -0.04 0.97 0.69 1skqA1 VAL 249 HG23 -0.01 0.01 -0.41 -0.04 0.95 0.50 1skqA1 PRO 250 HA -0.17 0.13 0.87 -0.51 4.44 4.75 1skqA1 PRO 250 HB2 -0.38 0.05 -0.10 -0.04 2.28 1.81 1skqA1 PRO 250 HB3 -0.10 -0.00 0.04 -0.04 2.02 1.92 1skqA1 PRO 250 HG2 -1.78 0.03 0.03 -0.04 2.03 0.27 1skqA1 PRO 250 HG3 -0.11 0.01 -0.06 -0.04 2.03 1.83 1skqA1 PRO 250 HD2 -0.30 0.46 0.34 -0.04 3.68 4.13 1skqA1 PRO 250 HD3 -0.20 0.01 -0.14 -0.04 3.65 3.28 1skqA1 VAL 251 H -0.07 0.65 0.43 -0.55 8.24 8.69 1skqA1 VAL 251 HA 0.08 0.40 1.15 -0.75 4.13 5.00 1skqA1 VAL 251 HB 0.06 -0.12 0.07 -0.04 2.12 2.09 1skqA1 VAL 251 HG13 0.07 0.02 -0.20 -0.04 0.97 0.82 1skqA1 VAL 251 HG23 0.17 -0.01 -0.23 -0.04 0.95 0.84 1skqA1 GLY 252 H 0.18 0.68 0.36 -0.55 8.43 9.11 1skqA1 GLY 252 HA2 0.06 -0.01 0.50 -0.51 4.01 4.05 1skqA1 GLY 252 HA3 0.11 0.25 0.41 -0.51 4.01 4.26 1skqA1 ARG 253 H 0.02 0.26 0.18 -0.55 8.46 8.37 1skqA1 ARG 253 HA -0.01 0.24 1.05 -0.75 4.34 4.87 1skqA1 ARG 253 HB2 0.01 -0.08 -0.01 -0.04 1.90 1.78 1skqA1 ARG 253 HB3 0.00 0.01 0.02 -0.04 1.80 1.80 1skqA1 ARG 253 HG2 -0.01 0.10 -0.36 -0.04 1.67 1.36 1skqA1 ARG 253 HG3 -0.01 0.00 -0.54 -0.04 1.67 1.08 1skqA1 ARG 253 HD2 0.01 0.00 -0.08 -0.04 3.22 3.11 1skqA1 ARG 253 HD3 0.00 0.08 -0.04 -0.04 3.22 3.22 1skqA1 VAL 254 H -0.05 0.57 0.18 -0.55 8.24 8.39 1skqA1 VAL 254 HA -0.10 0.10 0.49 -0.75 4.13 3.87 1skqA1 VAL 254 HB -0.06 0.03 -0.13 -0.04 2.12 1.92 1skqA1 VAL 254 HG13 -0.08 0.01 -0.42 -0.04 0.97 0.43 1skqA1 VAL 254 HG23 -0.14 -0.00 -0.17 -0.04 0.95 0.60 1skqA1 GLU 255 H -0.07 0.61 0.45 -0.55 8.60 9.04 1skqA1 GLU 255 HA -0.01 0.08 0.90 -0.75 4.29 4.51 1skqA1 GLU 255 HB2 -0.04 0.06 0.08 -0.04 2.09 2.15 1skqA1 GLU 255 HB3 0.01 -0.05 0.07 -0.04 1.99 1.97 1skqA1 GLU 255 HG2 -0.03 0.18 -0.07 -0.04 2.34 2.38 1skqA1 GLU 255 HG3 -0.03 -0.04 -0.01 -0.04 2.34 2.22 1skqA1 SER 256 H -0.04 0.28 0.25 -0.55 8.46 8.41 1skqA1 SER 256 HA 0.02 0.02 0.43 -0.75 4.49 4.20 1skqA1 SER 256 HB2 0.13 0.10 0.05 -0.04 3.95 4.19 1skqA1 SER 256 HB3 0.14 0.03 -0.02 -0.04 3.93 4.03 1skqA1 GLY 257 H 0.02 0.60 0.11 -0.55 8.43 8.61 1skqA1 GLY 257 HA2 0.02 0.32 0.32 -0.51 4.01 4.16 1skqA1 GLY 257 HA3 -0.00 -0.11 0.27 -0.51 4.01 3.66 1skqA1 VAL 258 H 0.04 0.19 0.20 -0.55 8.24 8.12 1skqA1 VAL 258 HA -0.03 0.29 0.91 -0.75 4.13 4.55 1skqA1 VAL 258 HB 0.03 -0.05 0.08 -0.04 2.12 2.14 1skqA1 VAL 258 HG13 -0.00 -0.00 -0.16 -0.04 0.97 0.77 1skqA1 VAL 258 HG23 -0.00 0.02 -0.15 -0.04 0.95 0.77 1skqA1 LEU 259 H -0.07 0.52 0.26 -0.55 8.37 8.53 1skqA1 LEU 259 HA -0.02 0.15 0.81 -0.75 4.35 4.54 1skqA1 LEU 259 HB2 -0.26 0.04 -0.09 -0.04 1.64 1.28 1skqA1 LEU 259 HB3 -0.18 -0.08 0.03 -0.04 1.64 1.37 1skqA1 LEU 259 HG -0.14 0.01 -0.33 -0.04 1.64 1.15 1skqA1 LEU 259 HD13 -0.23 0.00 -0.11 -0.04 0.93 0.56 1skqA1 LEU 259 HD23 -0.59 -0.01 -0.21 -0.04 0.89 0.03 1skqA1 LYS 260 H 0.04 0.23 0.15 -0.55 8.42 8.28 1skqA1 LYS 260 HA -0.01 0.25 1.04 -0.75 4.32 4.85 1skqA1 LYS 260 HB2 0.00 -0.02 -0.22 -0.04 1.87 1.59 1skqA1 LYS 260 HB3 0.01 -0.04 0.01 -0.04 1.79 1.73 1skqA1 LYS 260 HG2 0.00 0.22 0.01 -0.04 1.46 1.65 1skqA1 LYS 260 HG3 -0.00 0.07 0.09 -0.04 1.46 1.58 1skqA1 LYS 260 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 1skqA1 LYS 260 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.56 1skqA1 LYS 260 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1skqA1 LYS 260 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.88 1skqA1 VAL 261 H 0.01 0.55 0.25 -0.55 8.24 8.49 1skqA1 VAL 261 HA 0.03 0.01 0.34 -0.75 4.13 3.75 1skqA1 VAL 261 HB 0.01 -0.03 0.19 -0.04 2.12 2.25 1skqA1 VAL 261 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 1skqA1 VAL 261 HG23 0.02 -0.01 -0.00 -0.04 0.95 0.92 1skqA1 GLY 262 H 0.03 0.72 0.33 -0.55 8.43 8.97 1skqA1 GLY 262 HA2 0.02 -0.03 0.38 -0.51 4.01 3.88 1skqA1 GLY 262 HA3 0.01 0.11 0.70 -0.51 4.01 4.32 1skqA1 ASP 263 H 0.03 0.55 -0.15 -0.55 8.40 8.28 1skqA1 ASP 263 HA 0.00 0.02 0.51 -0.75 4.63 4.42 1skqA1 ASP 263 HB2 0.07 -0.03 0.12 -0.04 2.71 2.83 1skqA1 ASP 263 HB3 0.15 0.16 0.00 -0.04 2.70 2.97 1skqA1 LYS 264 H 0.02 0.08 0.29 -0.55 8.42 8.26 1skqA1 LYS 264 HA 0.06 0.22 0.89 -0.75 4.32 4.73 1skqA1 LYS 264 HB2 0.03 -0.08 0.21 -0.04 1.87 1.98 1skqA1 LYS 264 HB3 0.04 0.04 0.10 -0.04 1.79 1.93 1skqA1 LYS 264 HG2 0.02 0.01 0.09 -0.04 1.46 1.54 1skqA1 LYS 264 HG3 0.02 -0.03 0.06 -0.04 1.46 1.46 1skqA1 LYS 264 HD2 0.04 0.00 -0.02 -0.04 1.69 1.66 1skqA1 LYS 264 HD3 0.04 0.07 -0.01 -0.04 1.68 1.74 1skqA1 LYS 264 HE2 0.02 0.03 -0.01 -0.04 2.99 2.98 1skqA1 LYS 264 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 1skqA1 ILE 265 H 0.08 0.62 0.40 -0.55 8.25 8.80 1skqA1 ILE 265 HA 0.03 0.18 0.96 -0.75 4.18 4.60 1skqA1 ILE 265 HB -0.22 0.06 -0.02 -0.04 1.89 1.67 1skqA1 ILE 265 HG12 0.10 0.03 -0.19 -0.04 1.49 1.39 1skqA1 ILE 265 HG13 0.09 -0.06 -0.27 -0.04 1.21 0.93 1skqA1 ILE 265 HG23 -0.11 -0.01 -0.26 -0.04 0.93 0.51 1skqA1 ILE 265 HD13 0.13 -0.02 -0.26 -0.04 0.88 0.70 1skqA1 VAL 266 H -0.11 0.69 0.21 -0.55 8.24 8.49 1skqA1 VAL 266 HA 0.08 0.35 1.07 -0.75 4.13 4.87 1skqA1 VAL 266 HB 0.02 -0.05 -0.20 -0.04 2.12 1.84 1skqA1 VAL 266 HG13 -0.05 -0.00 -0.33 -0.04 0.97 0.55 1skqA1 VAL 266 HG23 0.04 0.02 -0.41 -0.04 0.95 0.55 1skqA1 PHE 267 H 0.32 0.74 0.22 -0.55 8.34 9.06 1skqA1 PHE 267 HA -0.01 0.22 0.89 -0.75 4.62 4.97 1skqA1 PHE 267 HB2 -0.01 -0.10 0.13 -0.04 3.15 3.14 1skqA1 PHE 267 HB3 -0.01 0.05 -0.03 -0.04 3.06 3.03 1skqA1 PHE 267 HD2 0.00 0.10 -0.15 -0.04 7.28 7.19 1skqA1 PHE 267 HE2 0.01 -0.03 -0.23 -0.04 7.38 7.09 1skqA1 PHE 267 HZ 0.03 -0.00 -0.19 -0.04 7.32 7.11 1skqA1 MET 268 H 0.00 0.76 0.34 -0.55 8.47 9.03 1skqA1 MET 268 HA 0.04 -0.08 0.74 -0.75 4.52 4.46 1skqA1 MET 268 HB2 -0.04 0.07 0.02 -0.04 2.15 2.16 1skqA1 MET 268 HB3 -0.01 0.02 -0.06 -0.04 2.03 1.94 1skqA1 MET 268 HG2 -0.03 -0.06 -0.35 -0.04 2.63 2.15 1skqA1 MET 268 HG3 -0.04 0.24 -0.12 -0.04 2.56 2.60 1skqA1 MET 268 HE3 -0.00 0.02 -0.12 -0.04 2.10 1.96 1skqA1 PRO 269 HA 0.01 0.10 0.28 -0.51 4.44 4.32 1skqA1 PRO 269 HB2 0.01 0.06 -0.07 -0.04 2.28 2.24 1skqA1 PRO 269 HB3 0.01 -0.00 -0.02 -0.04 2.02 1.97 1skqA1 PRO 269 HG2 0.02 0.24 -0.13 -0.04 2.03 2.12 1skqA1 PRO 269 HG3 0.02 -0.03 -0.20 -0.04 2.03 1.77 1skqA1 PRO 269 HD2 0.03 0.06 0.16 -0.04 3.68 3.89 1skqA1 PRO 269 HD3 0.03 0.19 0.59 -0.04 3.65 4.42 1skqA1 ALA 270 H 0.04 0.16 -0.08 -0.55 8.40 7.98 1skqA1 ALA 270 HA 0.02 0.07 0.37 -0.75 4.34 4.05 1skqA1 ALA 270 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1skqA1 GLY 271 H 0.06 0.34 0.04 -0.55 8.43 8.32 1skqA1 GLY 271 HA2 0.04 0.00 0.19 -0.51 4.01 3.73 1skqA1 GLY 271 HA3 0.03 0.07 0.46 -0.51 4.01 4.05 1skqA1 LYS 272 H 0.11 0.17 -0.02 -0.55 8.42 8.12 1skqA1 LYS 272 HA 0.05 0.14 0.66 -0.75 4.32 4.41 1skqA1 LYS 272 HB2 0.05 -0.04 0.04 -0.04 1.87 1.87 1skqA1 LYS 272 HB3 0.01 0.05 0.01 -0.04 1.79 1.81 1skqA1 LYS 272 HG2 -0.00 0.00 -0.04 -0.04 1.46 1.38 1skqA1 LYS 272 HG3 -0.03 -0.09 0.01 -0.04 1.46 1.30 1skqA1 LYS 272 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 1skqA1 LYS 272 HD3 0.02 0.06 -0.59 -0.04 1.68 1.13 1skqA1 LYS 272 HE2 0.00 0.06 -0.02 -0.04 2.99 3.00 1skqA1 LYS 272 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1skqA1 VAL 273 H 0.06 0.15 0.23 -0.55 8.24 8.14 1skqA1 VAL 273 HA 0.13 0.36 1.13 -0.75 4.13 4.99 1skqA1 VAL 273 HB 0.05 -0.06 0.14 -0.04 2.12 2.20 1skqA1 VAL 273 HG13 0.05 0.01 -0.02 -0.04 0.97 0.97 1skqA1 VAL 273 HG23 0.05 0.01 -0.09 -0.04 0.95 0.88 1skqA1 GLY 274 H 0.15 0.61 0.38 -0.55 8.43 9.02 1skqA1 GLY 274 HA2 0.08 0.16 0.70 -0.51 4.01 4.44 1skqA1 GLY 274 HA3 0.16 -0.05 0.19 -0.51 4.01 3.80 1skqA1 GLU 275 H 0.08 0.48 0.35 -0.55 8.60 8.97 1skqA1 GLU 275 HA 0.08 0.34 1.13 -0.75 4.29 5.09 1skqA1 GLU 275 HB2 0.05 -0.02 -0.05 -0.04 2.09 2.02 1skqA1 GLU 275 HB3 0.05 -0.11 0.07 -0.04 1.99 1.96 1skqA1 GLU 275 HG2 0.05 0.03 -0.25 -0.04 2.34 2.13 1skqA1 GLU 275 HG3 0.04 0.18 -0.23 -0.04 2.34 2.30 1skqA1 VAL 276 H 0.08 0.68 0.19 -0.55 8.24 8.64 1skqA1 VAL 276 HA 0.15 0.17 0.66 -0.75 4.13 4.35 1skqA1 VAL 276 HB 0.05 -0.06 0.21 -0.04 2.12 2.29 1skqA1 VAL 276 HG13 0.09 -0.02 -0.28 -0.04 0.97 0.72 1skqA1 VAL 276 HG23 0.08 0.03 -0.12 -0.04 0.95 0.89 1skqA1 ARG 277 H 0.09 0.90 0.47 -0.55 8.46 9.37 1skqA1 ARG 277 HA 0.04 0.11 0.79 -0.75 4.34 4.53 1skqA1 ARG 277 HB2 0.04 0.00 0.06 -0.04 1.90 1.96 1skqA1 ARG 277 HB3 0.03 -0.02 0.06 -0.04 1.80 1.83 1skqA1 ARG 277 HG2 0.05 0.05 -0.10 -0.04 1.67 1.63 1skqA1 ARG 277 HG3 0.03 -0.02 -0.04 -0.04 1.67 1.60 1skqA1 ARG 277 HD2 0.03 -0.00 -0.08 -0.04 3.22 3.13 1skqA1 ARG 277 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.17 1skqA1 SER 278 H 0.08 0.30 0.28 -0.55 8.46 8.58 1skqA1 SER 278 HA 0.04 0.17 0.56 -0.75 4.49 4.51 1skqA1 SER 278 HB2 0.04 -0.00 0.06 -0.04 3.95 4.00 1skqA1 SER 278 HB3 0.03 0.12 -0.04 -0.04 3.93 4.00 1skqA1 ILE 279 H 0.04 0.32 0.22 -0.55 8.25 8.28 1skqA1 ILE 279 HA 0.11 0.28 0.93 -0.75 4.18 4.76 1skqA1 ILE 279 HB 0.02 0.14 -0.06 -0.04 1.89 1.95 1skqA1 ILE 279 HG12 0.02 0.06 -0.23 -0.04 1.49 1.30 1skqA1 ILE 279 HG13 0.04 -0.14 -0.65 -0.04 1.21 0.42 1skqA1 ILE 279 HG23 -0.00 -0.00 -0.30 -0.04 0.93 0.59 1skqA1 ILE 279 HD13 -0.04 -0.00 -0.48 -0.04 0.88 0.32 1skqA1 GLU 280 H 0.05 0.68 0.33 -0.55 8.60 9.12 1skqA1 GLU 280 HA 0.01 0.31 0.67 -0.75 4.29 4.52 1skqA1 GLU 280 HB2 -0.01 -0.07 -0.28 -0.04 2.09 1.68 1skqA1 GLU 280 HB3 0.01 0.01 -0.31 -0.04 1.99 1.66 1skqA1 GLU 280 HG2 -0.01 0.02 -0.14 -0.04 2.34 2.17 1skqA1 GLU 280 HG3 -0.07 -0.06 -0.18 -0.04 2.34 1.98 1skqA1 THR 281 H -0.01 0.63 0.19 -0.55 8.28 8.54 1skqA1 THR 281 HA -0.12 0.23 0.97 -0.75 4.39 4.72 1skqA1 THR 281 HB -0.06 0.00 0.03 -0.04 4.32 4.25 1skqA1 THR 281 HG23 -0.38 0.21 0.13 -0.04 1.22 1.14 1skqA1 HIS 282 H -0.16 0.18 0.11 -0.55 8.41 7.99 1skqA1 HIS 282 HA 0.07 0.03 0.34 -0.75 4.63 4.31 1skqA1 HIS 282 HB2 0.03 0.32 0.06 -0.04 3.26 3.64 1skqA1 HIS 282 HB3 0.07 -0.01 0.21 -0.04 3.20 3.43 1skqA1 HIS 282 HD2 0.02 0.04 -0.08 -0.04 6.97 6.90 1skqA1 HIS 282 HE1 0.03 0.01 0.01 -0.04 7.75 7.75 1skqA1 HIS 283 H -0.29 0.03 -0.18 -0.55 8.41 7.43 1skqA1 HIS 283 HA 0.02 -0.03 0.18 -0.75 4.63 4.05 1skqA1 HIS 283 HB2 0.04 0.19 -0.19 -0.04 3.26 3.26 1skqA1 HIS 283 HB3 0.02 -0.01 0.14 -0.04 3.20 3.30 1skqA1 HIS 283 HD2 0.07 -0.01 -0.21 -0.04 6.97 6.77 1skqA1 HIS 283 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.64 1skqA1 THR 284 H 0.04 0.08 -0.58 -0.55 8.28 7.27 1skqA1 THR 284 HA 0.06 0.11 0.85 -0.75 4.39 4.65 1skqA1 THR 284 HB 0.07 0.09 0.12 -0.04 4.32 4.56 1skqA1 THR 284 HG23 0.04 0.03 -0.04 -0.04 1.22 1.21 1skqA1 LYS 285 H 0.03 0.10 0.09 -0.55 8.42 8.09 1skqA1 LYS 285 HA 0.02 0.21 0.70 -0.75 4.32 4.50 1skqA1 LYS 285 HB2 0.02 -0.03 0.13 -0.04 1.87 1.94 1skqA1 LYS 285 HB3 0.02 0.05 0.06 -0.04 1.79 1.87 1skqA1 LYS 285 HG2 0.02 -0.06 -0.02 -0.04 1.46 1.36 1skqA1 LYS 285 HG3 0.02 0.00 0.01 -0.04 1.46 1.45 1skqA1 LYS 285 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1skqA1 LYS 285 HD3 0.02 0.24 -0.04 -0.04 1.68 1.86 1skqA1 LYS 285 HE2 0.02 -0.04 -0.18 -0.04 2.99 2.75 1skqA1 LYS 285 HE3 0.01 -0.05 -0.22 -0.04 2.99 2.70 1skqA1 MET 286 H 0.02 0.69 0.42 -0.55 8.47 9.05 1skqA1 MET 286 HA 0.01 0.14 0.86 -0.75 4.52 4.78 1skqA1 MET 286 HB2 0.00 -0.03 -0.17 -0.04 2.15 1.91 1skqA1 MET 286 HB3 0.00 -0.04 0.05 -0.04 2.03 2.00 1skqA1 MET 286 HG2 0.01 0.02 -0.05 -0.04 2.63 2.57 1skqA1 MET 286 HG3 0.01 0.07 -0.23 -0.04 2.56 2.37 1skqA1 MET 286 HE3 0.00 -0.02 0.07 -0.04 2.10 2.11 1skqA1 ASP 287 H 0.01 0.15 0.17 -0.55 8.40 8.18 1skqA1 ASP 287 HA 0.01 0.14 0.75 -0.75 4.63 4.78 1skqA1 ASP 287 HB2 0.01 -0.00 0.11 -0.04 2.71 2.78 1skqA1 ASP 287 HB3 0.00 0.02 0.09 -0.04 2.70 2.77 1skqA1 LYS 288 H -0.00 0.12 0.03 -0.55 8.42 8.02 1skqA1 LYS 288 HA -0.02 0.29 0.90 -0.75 4.32 4.74 1skqA1 LYS 288 HB2 -0.01 -0.14 -0.13 -0.04 1.87 1.56 1skqA1 LYS 288 HB3 -0.01 0.02 -0.16 -0.04 1.79 1.60 1skqA1 LYS 288 HG2 -0.01 0.13 -0.08 -0.04 1.46 1.46 1skqA1 LYS 288 HG3 -0.01 -0.00 -0.00 -0.04 1.46 1.41 1skqA1 LYS 288 HD2 -0.00 0.01 -0.10 -0.04 1.69 1.56 1skqA1 LYS 288 HD3 -0.00 -0.06 -0.09 -0.04 1.68 1.48 1skqA1 LYS 288 HE2 -0.01 0.07 -0.13 -0.04 2.99 2.87 1skqA1 LYS 288 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.86 1skqA1 ALA 289 H -0.05 0.64 0.30 -0.55 8.40 8.75 1skqA1 ALA 289 HA -0.04 0.12 0.84 -0.75 4.34 4.51 1skqA1 ALA 289 HB3 -0.09 -0.00 -0.06 -0.04 1.41 1.21 1skqA1 GLU 290 H -0.03 0.13 0.13 -0.55 8.60 8.28 1skqA1 GLU 290 HA -0.03 0.32 0.95 -0.75 4.29 4.77 1skqA1 GLU 290 HB2 -0.01 -0.02 -0.01 -0.04 2.09 2.00 1skqA1 GLU 290 HB3 -0.02 0.08 0.10 -0.04 1.99 2.11 1skqA1 GLU 290 HG2 -0.02 0.08 -0.19 -0.04 2.34 2.17 1skqA1 GLU 290 HG3 -0.01 -0.09 -0.29 -0.04 2.34 1.90 1skqA1 PRO 291 HA -0.03 0.15 0.16 -0.51 4.44 4.21 1skqA1 PRO 291 HB2 -0.01 -0.05 -0.01 -0.04 2.28 2.17 1skqA1 PRO 291 HB3 -0.01 0.18 -0.21 -0.04 2.02 1.94 1skqA1 PRO 291 HG2 -0.01 -0.16 -0.22 -0.04 2.03 1.60 1skqA1 PRO 291 HG3 -0.02 0.09 -0.36 -0.04 2.03 1.70 1skqA1 PRO 291 HD2 -0.01 -0.01 0.12 -0.04 3.68 3.74 1skqA1 PRO 291 HD3 -0.02 0.39 0.20 -0.04 3.65 4.18 1skqA1 GLY 292 H -0.02 0.78 0.26 -0.55 8.43 8.90 1skqA1 GLY 292 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 1skqA1 GLY 292 HA3 -0.01 0.14 0.79 -0.51 4.01 4.42 1skqA1 ASP 293 H -0.03 0.55 -0.14 -0.55 8.40 8.23 1skqA1 ASP 293 HA -0.03 0.03 0.49 -0.75 4.63 4.37 1skqA1 ASP 293 HB2 -0.04 0.07 0.18 -0.04 2.71 2.88 1skqA1 ASP 293 HB3 -0.04 -0.02 -0.06 -0.04 2.70 2.54 1skqA1 ASN 294 H -0.06 0.17 0.24 -0.55 8.53 8.34 1skqA1 ASN 294 HA -0.01 0.11 0.64 -0.75 4.76 4.74 1skqA1 ASN 294 HB2 -0.03 0.07 0.11 -0.04 2.88 2.99 1skqA1 ASN 294 HB3 -0.09 -0.08 0.20 -0.04 2.79 2.78 1skqA1 ASN 294 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.90 1skqA1 ASN 294 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 1skqA1 ILE 295 H 0.04 0.77 0.35 -0.55 8.25 8.86 1skqA1 ILE 295 HA -0.01 0.24 1.21 -0.75 4.18 4.87 1skqA1 ILE 295 HB 0.07 0.04 -0.06 -0.04 1.89 1.91 1skqA1 ILE 295 HG12 -0.02 0.14 0.03 -0.04 1.49 1.61 1skqA1 ILE 295 HG13 0.21 -0.06 -0.21 -0.04 1.21 1.10 1skqA1 ILE 295 HG23 -0.04 -0.03 -0.43 -0.04 0.93 0.39 1skqA1 ILE 295 HD13 -0.28 -0.02 -0.21 -0.04 0.88 0.33 1skqA1 GLY 296 H 0.06 0.59 0.40 -0.55 8.43 8.94 1skqA1 GLY 296 HA2 0.08 0.35 0.95 -0.51 4.01 4.89 1skqA1 GLY 296 HA3 0.03 -0.07 0.30 -0.51 4.01 3.76 1skqA1 PHE 297 H -0.19 0.62 0.18 -0.55 8.34 8.39 1skqA1 PHE 297 HA 0.01 0.14 0.82 -0.75 4.62 4.84 1skqA1 PHE 297 HB2 0.02 0.03 -0.01 -0.04 3.15 3.16 1skqA1 PHE 297 HB3 0.00 -0.02 -0.08 -0.04 3.06 2.92 1skqA1 PHE 297 HD2 0.02 -0.04 -0.39 -0.04 7.28 6.83 1skqA1 PHE 297 HE2 -0.03 -0.01 -0.25 -0.04 7.38 7.04 1skqA1 PHE 297 HZ -0.06 0.02 -0.23 -0.04 7.32 7.01 1skqA1 ASN 298 H 0.11 0.26 0.14 -0.55 8.53 8.50 1skqA1 ASN 298 HA -0.00 0.32 0.83 -0.75 4.76 5.15 1skqA1 ASN 298 HB2 0.02 -0.02 -0.07 -0.04 2.88 2.77 1skqA1 ASN 298 HB3 0.05 -0.13 0.12 -0.04 2.79 2.79 1skqA1 ASN 298 HD21 0.01 0.02 -0.17 -0.04 7.03 6.84 1skqA1 ASN 298 HD22 -0.00 0.17 -0.26 -0.04 7.74 7.61 1skqA1 VAL 299 H 0.01 0.60 0.34 -0.55 8.24 8.64 1skqA1 VAL 299 HA 0.13 0.29 1.11 -0.75 4.13 4.90 1skqA1 VAL 299 HB 0.05 -0.05 0.03 -0.04 2.12 2.10 1skqA1 VAL 299 HG13 0.27 0.01 -0.33 -0.04 0.97 0.88 1skqA1 VAL 299 HG23 0.31 0.05 -0.23 -0.04 0.95 1.03 1skqA1 ARG 300 H 0.07 0.75 0.39 -0.55 8.46 9.11 1skqA1 ARG 300 HA 0.01 0.08 0.91 -0.75 4.34 4.59 1skqA1 ARG 300 HB2 0.04 0.04 0.20 -0.04 1.90 2.13 1skqA1 ARG 300 HB3 0.02 -0.00 0.05 -0.04 1.80 1.83 1skqA1 ARG 300 HG2 0.03 -0.01 -0.08 -0.04 1.67 1.56 1skqA1 ARG 300 HG3 0.03 0.03 0.01 -0.04 1.67 1.70 1skqA1 ARG 300 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 1skqA1 ARG 300 HD3 0.01 -0.06 0.09 -0.04 3.22 3.22 1skqA1 GLY 301 H -0.00 0.12 0.19 -0.55 8.43 8.19 1skqA1 GLY 301 HA2 0.00 -0.01 0.35 -0.51 4.01 3.84 1skqA1 GLY 301 HA3 0.02 0.23 0.74 -0.51 4.01 4.48 1skqA1 VAL 302 H -0.04 0.18 -0.16 -0.55 8.24 7.66 1skqA1 VAL 302 HA -0.08 0.22 1.01 -0.75 4.13 4.53 1skqA1 VAL 302 HB -0.30 -0.03 -0.19 -0.04 2.12 1.56 1skqA1 VAL 302 HG13 -0.41 0.03 -0.25 -0.04 0.97 0.29 1skqA1 VAL 302 HG23 0.02 0.04 -0.54 -0.04 0.95 0.43 1skqA1 GLU 303 H -0.09 0.22 0.08 -0.55 8.60 8.26 1skqA1 GLU 303 HA -0.08 0.07 0.55 -0.75 4.29 4.08 1skqA1 GLU 303 HB2 -0.07 -0.00 0.09 -0.04 2.09 2.06 1skqA1 GLU 303 HB3 -0.06 -0.02 0.06 -0.04 1.99 1.94 1skqA1 GLU 303 HG2 -0.04 0.01 -0.01 -0.04 2.34 2.26 1skqA1 GLU 303 HG3 -0.05 0.05 0.07 -0.04 2.34 2.37 1skqA1 LYS 304 H -0.09 0.17 0.17 -0.55 8.42 8.12 1skqA1 LYS 304 HA -0.16 0.12 0.31 -0.75 4.32 3.84 1skqA1 LYS 304 HB2 -0.08 0.00 0.07 -0.04 1.87 1.82 1skqA1 LYS 304 HB3 -0.07 -0.04 0.05 -0.04 1.79 1.69 1skqA1 LYS 304 HG2 -0.08 0.05 -0.19 -0.04 1.46 1.20 1skqA1 LYS 304 HG3 -0.10 0.05 -0.01 -0.04 1.46 1.36 1skqA1 LYS 304 HD2 -0.05 -0.03 -0.31 -0.04 1.69 1.25 1skqA1 LYS 304 HD3 -0.04 -0.04 -0.09 -0.04 1.68 1.46 1skqA1 LYS 304 HE2 -0.06 0.01 -0.06 -0.04 2.99 2.84 1skqA1 LYS 304 HE3 -0.09 0.12 -0.11 -0.04 2.99 2.86 1skqA1 LYS 305 H -0.08 -0.04 -0.61 -0.55 8.42 7.14 1skqA1 LYS 305 HA -0.06 0.14 0.41 -0.75 4.32 4.06 1skqA1 LYS 305 HB2 -0.05 -0.03 -0.06 -0.04 1.87 1.69 1skqA1 LYS 305 HB3 -0.04 0.06 0.05 -0.04 1.79 1.81 1skqA1 LYS 305 HG2 -0.03 0.02 -0.01 -0.04 1.46 1.39 1skqA1 LYS 305 HG3 -0.04 0.06 -0.02 -0.04 1.46 1.42 1skqA1 LYS 305 HD2 -0.04 0.04 -0.04 -0.04 1.69 1.62 1skqA1 LYS 305 HD3 -0.06 -0.16 -0.10 -0.04 1.68 1.32 1skqA1 LYS 305 HE2 -0.05 -0.09 0.03 -0.04 2.99 2.84 1skqA1 LYS 305 HE3 -0.05 -0.00 -0.04 -0.04 2.99 2.85 1skqA1 ASP 306 H -0.12 0.79 -0.28 -0.55 8.40 8.24 1skqA1 ASP 306 HA -0.06 0.19 0.82 -0.75 4.63 4.84 1skqA1 ASP 306 HB2 -0.13 0.06 0.04 -0.04 2.71 2.63 1skqA1 ASP 306 HB3 -0.07 -0.05 0.12 -0.04 2.70 2.65 1skqA1 ILE 307 H -0.12 0.41 -0.43 -0.55 8.25 7.56 1skqA1 ILE 307 HA -0.07 0.16 0.82 -0.75 4.18 4.34 1skqA1 ILE 307 HB -0.19 -0.01 0.01 -0.04 1.89 1.66 1skqA1 ILE 307 HG12 -0.92 0.07 -0.25 -0.04 1.49 0.35 1skqA1 ILE 307 HG13 -0.43 -0.07 -0.58 -0.04 1.21 0.09 1skqA1 ILE 307 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.63 1skqA1 ILE 307 HD13 -0.55 -0.03 -0.23 -0.04 0.88 0.03 1skqA1 LYS 308 H 0.00 0.25 0.05 -0.55 8.42 8.17 1skqA1 LYS 308 HA -0.06 0.14 0.81 -0.75 4.32 4.45 1skqA1 LYS 308 HB2 -0.01 0.02 -0.12 -0.04 1.87 1.71 1skqA1 LYS 308 HB3 -0.03 0.06 0.03 -0.04 1.79 1.80 1skqA1 LYS 308 HG2 -0.05 -0.02 -0.81 -0.04 1.46 0.55 1skqA1 LYS 308 HG3 -0.03 0.01 -0.19 -0.04 1.46 1.21 1skqA1 LYS 308 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.60 1skqA1 LYS 308 HD3 -0.05 0.01 0.06 -0.04 1.68 1.65 1skqA1 LYS 308 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1skqA1 LYS 308 HE3 -0.04 -0.07 -0.00 -0.04 2.99 2.84 1skqA1 ARG 309 H -0.05 0.09 0.07 -0.55 8.46 8.03 1skqA1 ARG 309 HA -0.01 0.10 0.18 -0.75 4.34 3.85 1skqA1 ARG 309 HB2 -0.05 0.01 0.09 -0.04 1.90 1.91 1skqA1 ARG 309 HB3 -0.03 -0.08 0.15 -0.04 1.80 1.79 1skqA1 ARG 309 HG2 -0.02 0.13 -0.10 -0.04 1.67 1.64 1skqA1 ARG 309 HG3 -0.01 0.04 0.24 -0.04 1.67 1.90 1skqA1 ARG 309 HD2 -0.03 -0.11 0.07 -0.04 3.22 3.11 1skqA1 ARG 309 HD3 -0.02 0.02 0.11 -0.04 3.22 3.29 1skqA1 GLY 310 H 0.04 0.64 0.32 -0.55 8.43 8.89 1skqA1 GLY 310 HA2 0.08 -0.09 0.17 -0.51 4.01 3.66 1skqA1 GLY 310 HA3 0.01 0.10 0.71 -0.51 4.01 4.32 1skqA1 ASP 311 H 0.04 0.46 -0.24 -0.55 8.40 8.12 1skqA1 ASP 311 HA 0.05 0.11 0.75 -0.75 4.63 4.78 1skqA1 ASP 311 HB2 0.09 -0.01 0.12 -0.04 2.71 2.87 1skqA1 ASP 311 HB3 0.11 0.09 0.13 -0.04 2.70 2.99 1skqA1 VAL 312 H -0.01 0.61 0.34 -0.55 8.24 8.62 1skqA1 VAL 312 HA -0.11 0.18 1.03 -0.75 4.13 4.48 1skqA1 VAL 312 HB -0.16 -0.02 0.00 -0.04 2.12 1.90 1skqA1 VAL 312 HG13 -0.26 0.00 -0.24 -0.04 0.97 0.43 1skqA1 VAL 312 HG23 -0.36 0.01 -0.22 -0.04 0.95 0.35 1skqA1 VAL 313 H -0.16 0.58 0.22 -0.55 8.24 8.33 1skqA1 VAL 313 HA -0.34 0.36 1.07 -0.75 4.13 4.46 1skqA1 VAL 313 HB -0.19 0.02 0.07 -0.04 2.12 1.98 1skqA1 VAL 313 HG13 -0.36 -0.01 -0.26 -0.04 0.97 0.30 1skqA1 VAL 313 HG23 -0.74 -0.02 -0.18 -0.04 0.95 -0.02 1skqA1 GLY 314 H -0.25 0.49 0.33 -0.55 8.43 8.46 1skqA1 GLY 314 HA2 -0.29 0.11 0.38 -0.51 4.01 3.71 1skqA1 GLY 314 HA3 -0.19 0.20 0.36 -0.51 4.01 3.88 1skqA1 HIS 315 H -0.09 0.22 0.15 -0.55 8.41 8.15 1skqA1 HIS 315 HA -0.06 0.24 0.81 -0.75 4.63 4.87 1skqA1 HIS 315 HB2 -0.04 -0.02 0.16 -0.04 3.26 3.33 1skqA1 HIS 315 HB3 -0.03 -0.05 0.11 -0.04 3.20 3.19 1skqA1 HIS 315 HD2 -0.05 0.33 0.17 -0.04 6.97 7.37 1skqA1 HIS 315 HE1 -0.05 0.29 0.20 -0.04 7.75 8.15 1skqA1 PRO 316 HA 0.02 0.11 0.25 -0.51 4.44 4.30 1skqA1 PRO 316 HB2 0.02 -0.00 -0.03 -0.04 2.28 2.23 1skqA1 PRO 316 HB3 0.02 0.05 -0.01 -0.04 2.02 2.04 1skqA1 PRO 316 HG2 0.03 0.01 -0.07 -0.04 2.03 1.96 1skqA1 PRO 316 HG3 0.04 0.06 -0.24 -0.04 2.03 1.84 1skqA1 PRO 316 HD2 0.06 0.07 0.13 -0.04 3.68 3.90 1skqA1 PRO 316 HD3 0.10 0.29 0.04 -0.04 3.65 4.04 1skqA1 ASN 317 H 0.03 0.04 -0.31 -0.55 8.53 7.75 1skqA1 ASN 317 HA 0.01 0.11 0.48 -0.75 4.76 4.60 1skqA1 ASN 317 HB2 0.01 -0.05 0.04 -0.04 2.88 2.84 1skqA1 ASN 317 HB3 0.01 0.04 -0.02 -0.04 2.79 2.79 1skqA1 ASN 317 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.96 1skqA1 ASN 317 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 1skqA1 ASN 318 H 0.04 0.27 -0.44 -0.55 8.53 7.85 1skqA1 ASN 318 HA 0.02 0.17 0.73 -0.75 4.76 4.94 1skqA1 ASN 318 HB2 0.05 -0.14 0.10 -0.04 2.88 2.86 1skqA1 ASN 318 HB3 0.05 0.05 0.11 -0.04 2.79 2.95 1skqA1 ASN 318 HD21 0.04 0.01 -0.07 -0.04 7.03 6.98 1skqA1 ASN 318 HD22 0.06 -0.09 -0.07 -0.04 7.74 7.60 1skqA1 PRO 319 HA -0.06 0.06 0.33 -0.51 4.44 4.26 1skqA1 PRO 319 HB2 -0.02 0.04 -0.16 -0.04 2.28 2.09 1skqA1 PRO 319 HB3 -0.02 -0.04 -0.07 -0.04 2.02 1.85 1skqA1 PRO 319 HG2 -0.00 -0.03 -0.03 -0.04 2.03 1.93 1skqA1 PRO 319 HG3 -0.00 0.13 -0.02 -0.04 2.03 2.10 1skqA1 PRO 319 HD2 -0.00 0.03 -0.00 -0.04 3.68 3.67 1skqA1 PRO 319 HD3 0.01 0.20 -0.41 -0.04 3.65 3.41 1skqA1 PRO 320 HA -0.23 0.03 0.31 -0.51 4.44 4.04 1skqA1 PRO 320 HB2 -0.12 -0.05 -0.11 -0.04 2.28 1.96 1skqA1 PRO 320 HB3 -0.21 0.01 -0.09 -0.04 2.02 1.69 1skqA1 PRO 320 HG2 -0.17 0.08 -0.46 -0.04 2.03 1.44 1skqA1 PRO 320 HG3 -0.23 0.16 -0.26 -0.04 2.03 1.66 1skqA1 PRO 320 HD2 -0.09 0.03 0.02 -0.04 3.68 3.59 1skqA1 PRO 320 HD3 -0.13 0.08 0.09 -0.04 3.65 3.65 1skqA1 THR 321 H -0.13 0.08 0.11 -0.55 8.28 7.79 1skqA1 THR 321 HA -0.02 0.05 0.34 -0.75 4.39 4.00 1skqA1 THR 321 HB -0.03 0.32 0.17 -0.04 4.32 4.74 1skqA1 THR 321 HG23 0.02 -0.04 -0.16 -0.04 1.22 1.00 1skqA1 VAL 322 H 0.00 0.14 0.20 -0.55 8.24 8.03 1skqA1 VAL 322 HA 0.00 0.24 0.77 -0.75 4.13 4.39 1skqA1 VAL 322 HB 0.01 -0.12 0.11 -0.04 2.12 2.09 1skqA1 VAL 322 HG13 0.02 0.00 -0.17 -0.04 0.97 0.78 1skqA1 VAL 322 HG23 -0.00 0.06 -0.17 -0.04 0.95 0.80 1skqA1 ALA 323 H 0.04 0.76 0.27 -0.55 8.40 8.93 1skqA1 ALA 323 HA 0.08 0.10 0.80 -0.75 4.34 4.57 1skqA1 ALA 323 HB3 0.18 0.02 -0.12 -0.04 1.41 1.44 1skqA1 ASP 324 H 0.06 0.62 0.31 -0.55 8.40 8.85 1skqA1 ASP 324 HA 0.04 0.05 0.54 -0.75 4.63 4.50 1skqA1 ASP 324 HB2 0.03 0.00 -0.12 -0.04 2.71 2.58 1skqA1 ASP 324 HB3 0.04 0.05 0.04 -0.04 2.70 2.78 1skqA1 GLU 325 H 0.09 0.33 0.27 -0.55 8.60 8.74 1skqA1 GLU 325 HA 0.00 0.31 0.71 -0.75 4.29 4.56 1skqA1 GLU 325 HB2 -0.01 0.08 0.00 -0.04 2.09 2.12 1skqA1 GLU 325 HB3 0.03 -0.08 -0.02 -0.04 1.99 1.87 1skqA1 GLU 325 HG2 0.03 -0.04 -0.42 -0.04 2.34 1.88 1skqA1 GLU 325 HG3 -0.05 0.02 -0.02 -0.04 2.34 2.25 1skqA1 PHE 326 H -0.21 0.61 0.37 -0.55 8.34 8.55 1skqA1 PHE 326 HA 0.06 0.08 0.63 -0.75 4.62 4.64 1skqA1 PHE 326 HB2 0.07 0.12 0.18 -0.04 3.15 3.48 1skqA1 PHE 326 HB3 0.04 -0.00 -0.05 -0.04 3.06 3.01 1skqA1 PHE 326 HD2 0.05 0.01 -0.39 -0.04 7.28 6.91 1skqA1 PHE 326 HE2 -0.45 0.00 -0.26 -0.04 7.38 6.64 1skqA1 PHE 326 HZ -0.92 -0.00 -0.24 -0.04 7.32 6.12 1skqA1 THR 327 H 0.29 0.66 0.35 -0.55 8.28 9.03 1skqA1 THR 327 HA 0.15 0.24 0.96 -0.75 4.39 5.00 1skqA1 THR 327 HB 0.14 -0.06 0.06 -0.04 4.32 4.42 1skqA1 THR 327 HG23 0.09 0.00 -0.14 -0.04 1.22 1.14 1skqA1 ALA 328 H 0.28 0.65 0.43 -0.55 8.40 9.21 1skqA1 ALA 328 HA 0.28 0.17 1.19 -0.75 4.34 5.22 1skqA1 ALA 328 HB3 0.67 -0.00 -0.20 -0.04 1.41 1.84 1skqA1 ARG 329 H 0.12 0.60 0.39 -0.55 8.46 9.01 1skqA1 ARG 329 HA 0.08 0.20 0.95 -0.75 4.34 4.82 1skqA1 ARG 329 HB2 0.00 0.02 0.22 -0.04 1.90 2.10 1skqA1 ARG 329 HB3 0.01 -0.01 0.05 -0.04 1.80 1.80 1skqA1 ARG 329 HG2 0.06 -0.03 -0.03 -0.04 1.67 1.63 1skqA1 ARG 329 HG3 0.07 -0.04 -0.08 -0.04 1.67 1.58 1skqA1 ARG 329 HD2 0.03 0.07 -0.03 -0.04 3.22 3.24 1skqA1 ARG 329 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 1skqA1 ILE 330 H 0.08 0.64 0.37 -0.55 8.25 8.79 1skqA1 ILE 330 HA -0.03 0.33 1.26 -0.75 4.18 4.99 1skqA1 ILE 330 HB 0.12 0.08 -0.08 -0.04 1.89 1.97 1skqA1 ILE 330 HG12 0.15 0.02 -0.15 -0.04 1.49 1.47 1skqA1 ILE 330 HG13 0.10 -0.07 -0.39 -0.04 1.21 0.81 1skqA1 ILE 330 HG23 0.36 -0.01 -0.34 -0.04 0.93 0.90 1skqA1 ILE 330 HD13 0.24 -0.01 -0.27 -0.04 0.88 0.80 1skqA1 ILE 331 H -0.02 0.68 0.38 -0.55 8.25 8.75 1skqA1 ILE 331 HA 0.02 0.23 0.91 -0.75 4.18 4.59 1skqA1 ILE 331 HB -0.02 -0.04 0.04 -0.04 1.89 1.83 1skqA1 ILE 331 HG12 0.01 -0.03 -0.10 -0.04 1.49 1.33 1skqA1 ILE 331 HG13 0.03 -0.05 -0.60 -0.04 1.21 0.55 1skqA1 ILE 331 HG23 -0.03 0.00 0.10 -0.04 0.93 0.96 1skqA1 ILE 331 HD13 0.02 0.02 -0.10 -0.04 0.88 0.78 1skqA1 VAL 332 H 0.04 0.65 0.11 -0.55 8.24 8.49 1skqA1 VAL 332 HA 0.10 0.20 0.85 -0.75 4.13 4.53 1skqA1 VAL 332 HB 0.02 -0.03 0.13 -0.04 2.12 2.20 1skqA1 VAL 332 HG13 0.04 -0.02 -0.31 -0.04 0.97 0.64 1skqA1 VAL 332 HG23 0.06 0.00 -0.20 -0.04 0.95 0.77 1skqA1 VAL 333 H 0.11 0.31 0.11 -0.55 8.24 8.21 1skqA1 VAL 333 HA 0.08 0.06 0.69 -0.75 4.13 4.21 1skqA1 VAL 333 HB 0.10 -0.02 0.03 -0.04 2.12 2.19 1skqA1 VAL 333 HG13 0.04 0.00 -0.09 -0.04 0.97 0.88 1skqA1 VAL 333 HG23 0.15 0.02 -0.28 -0.04 0.95 0.80 1skqA1 TRP 334 H 0.21 0.50 0.03 -0.55 7.97 8.17 1skqA1 TRP 334 HA 0.04 0.07 0.70 -0.75 4.62 4.67 1skqA1 TRP 334 HB2 0.01 0.06 -0.21 -0.04 3.23 3.06 1skqA1 TRP 334 HB3 0.02 0.11 0.03 -0.04 3.23 3.35 1skqA1 TRP 334 HD1 0.00 0.04 -0.00 -0.04 7.22 7.22 1skqA1 TRP 334 HE1 -0.01 -0.01 -0.07 -0.04 10.20 10.07 1skqA1 TRP 334 HE3 -0.01 -0.01 -0.26 -0.04 7.59 7.27 1skqA1 TRP 334 HZ2 -0.03 -0.01 -0.06 -0.04 7.44 7.30 1skqA1 TRP 334 HZ3 -0.05 0.01 -0.13 -0.04 7.13 6.92 1skqA1 TRP 334 HH2 -0.06 -0.02 -0.07 -0.04 7.19 7.00 1skqA1 HIS 335 H -0.52 0.30 0.03 -0.55 8.41 7.68 1skqA1 HIS 335 HA -0.98 0.14 0.41 -0.75 4.63 3.44 1skqA1 HIS 335 HB2 -0.23 0.11 -0.27 -0.04 3.26 2.83 1skqA1 HIS 335 HB3 -0.28 -0.07 -0.10 -0.04 3.20 2.70 1skqA1 HIS 335 HD2 -0.29 0.04 -0.10 -0.04 6.97 6.58 1skqA1 HIS 335 HE1 -0.25 0.02 -0.04 -0.04 7.75 7.44 1skqA1 PRO 336 HA -0.27 0.11 0.52 -0.51 4.44 4.29 1skqA1 PRO 336 HB2 -0.12 0.03 0.02 -0.04 2.28 2.17 1skqA1 PRO 336 HB3 -0.21 0.03 0.07 -0.04 2.02 1.87 1skqA1 PRO 336 HG2 -0.27 -0.00 0.01 -0.04 2.03 1.72 1skqA1 PRO 336 HG3 -0.27 0.06 0.02 -0.04 2.03 1.79 1skqA1 PRO 336 HD2 -1.38 0.09 0.13 -0.04 3.68 2.48 1skqA1 PRO 336 HD3 -1.85 0.16 0.05 -0.04 3.65 1.97 1skqA1 THR 337 H 0.30 0.01 -0.31 -0.55 8.28 7.73 1skqA1 THR 337 HA -0.09 0.24 0.91 -0.75 4.39 4.70 1skqA1 THR 337 HB -0.10 0.02 0.07 -0.04 4.32 4.27 1skqA1 THR 337 HG23 -0.06 -0.00 -0.19 -0.04 1.22 0.93 1skqA1 ALA 338 H -0.18 0.28 0.18 -0.55 8.40 8.14 1skqA1 ALA 338 HA -0.43 0.16 0.59 -0.75 4.34 3.91 1skqA1 ALA 338 HB3 -0.32 0.02 -0.06 -0.04 1.41 1.01 1skqA1 LEU 339 H -0.33 0.66 0.31 -0.55 8.37 8.46 1skqA1 LEU 339 HA -0.33 0.11 0.89 -0.75 4.35 4.27 1skqA1 LEU 339 HB2 -0.68 0.00 -0.06 -0.04 1.64 0.86 1skqA1 LEU 339 HB3 -0.39 0.03 0.07 -0.04 1.64 1.31 1skqA1 LEU 339 HG -0.04 0.03 -0.09 -0.04 1.64 1.50 1skqA1 LEU 339 HD13 0.05 -0.00 -0.16 -0.04 0.93 0.78 1skqA1 LEU 339 HD23 0.01 -0.00 -0.33 -0.04 0.89 0.53 1skqA1 ALA 340 H 0.01 0.17 0.16 -0.55 8.40 8.20 1skqA1 ALA 340 HA -0.01 0.21 0.90 -0.75 4.34 4.68 1skqA1 ALA 340 HB3 0.12 0.01 0.05 -0.04 1.41 1.54 1skqA1 ASN 341 H -0.10 0.21 0.12 -0.55 8.53 8.21 1skqA1 ASN 341 HA -0.06 0.01 0.30 -0.75 4.76 4.26 1skqA1 ASN 341 HB2 -0.10 -0.00 0.12 -0.04 2.88 2.86 1skqA1 ASN 341 HB3 -0.05 0.07 -0.16 -0.04 2.79 2.60 1skqA1 ASN 341 HD21 -0.08 0.01 -0.07 -0.04 7.03 6.86 1skqA1 ASN 341 HD22 -0.07 -0.00 -0.05 -0.04 7.74 7.58 1skqA1 GLY 342 H -0.03 0.70 0.25 -0.55 8.43 8.81 1skqA1 GLY 342 HA2 0.00 0.03 0.37 -0.51 4.01 3.90 1skqA1 GLY 342 HA3 0.03 0.10 0.75 -0.51 4.01 4.38 1skqA1 TYR 343 H 0.16 0.48 -0.17 -0.55 8.29 8.20 1skqA1 TYR 343 HA 0.05 -0.02 0.41 -0.75 4.56 4.25 1skqA1 TYR 343 HB2 0.05 -0.04 0.17 -0.04 3.06 3.20 1skqA1 TYR 343 HB3 0.03 -0.02 0.11 -0.04 2.98 3.06 1skqA1 TYR 343 HD2 0.11 0.01 -0.03 -0.04 7.15 7.19 1skqA1 TYR 343 HE2 0.15 -0.01 -0.09 -0.04 6.85 6.86 1skqA1 THR 344 H -0.25 0.07 0.10 -0.55 8.28 7.64 1skqA1 THR 344 HA -0.14 0.40 0.91 -0.75 4.39 4.81 1skqA1 THR 344 HB -0.05 -0.07 0.17 -0.04 4.32 4.33 1skqA1 THR 344 HG23 -0.04 -0.02 -0.17 -0.04 1.22 0.94 1skqA1 PRO 345 HA -0.15 0.08 0.68 -0.51 4.44 4.54 1skqA1 PRO 345 HB2 0.04 0.10 0.03 -0.04 2.28 2.41 1skqA1 PRO 345 HB3 -0.22 -0.06 -0.01 -0.04 2.02 1.68 1skqA1 PRO 345 HG2 0.03 0.04 -0.18 -0.04 2.03 1.89 1skqA1 PRO 345 HG3 0.12 -0.02 -0.11 -0.04 2.03 1.98 1skqA1 PRO 345 HD2 -0.12 0.42 0.15 -0.04 3.68 4.09 1skqA1 PRO 345 HD3 -1.10 -0.03 -0.26 -0.04 3.65 2.22 1skqA1 VAL 346 H 0.04 0.44 0.32 -0.55 8.24 8.49 1skqA1 VAL 346 HA -0.00 0.09 0.54 -0.75 4.13 4.01 1skqA1 VAL 346 HB 0.14 -0.04 0.09 -0.04 2.12 2.27 1skqA1 VAL 346 HG13 0.01 0.01 -0.38 -0.04 0.97 0.56 1skqA1 VAL 346 HG23 0.03 -0.01 -0.05 -0.04 0.95 0.88 1skqA1 LEU 347 H -0.03 0.79 0.24 -0.55 8.37 8.83 1skqA1 LEU 347 HA 0.12 0.25 1.01 -0.75 4.35 4.97 1skqA1 LEU 347 HB2 -0.14 0.09 0.06 -0.04 1.64 1.61 1skqA1 LEU 347 HB3 -0.16 0.02 -0.22 -0.04 1.64 1.23 1skqA1 LEU 347 HG -0.11 0.03 -0.23 -0.04 1.64 1.29 1skqA1 LEU 347 HD13 -0.09 -0.03 -0.37 -0.04 0.93 0.41 1skqA1 LEU 347 HD23 -1.10 -0.01 -0.23 -0.04 0.89 -0.49 1skqA1 HIS 348 H 0.26 0.63 0.37 -0.55 8.41 9.12 1skqA1 HIS 348 HA -0.05 0.38 1.01 -0.75 4.63 5.21 1skqA1 HIS 348 HB2 0.02 -0.11 0.21 -0.04 3.26 3.35 1skqA1 HIS 348 HB3 -0.01 0.09 0.01 -0.04 3.20 3.24 1skqA1 HIS 348 HD2 0.01 0.01 -0.45 -0.04 6.97 6.50 1skqA1 HIS 348 HE1 -0.00 -0.03 -0.08 -0.04 7.75 7.59 1skqA1 VAL 349 H -0.17 0.62 0.15 -0.55 8.24 8.29 1skqA1 VAL 349 HA 0.01 0.20 0.86 -0.75 4.13 4.45 1skqA1 VAL 349 HB -0.04 -0.07 -0.29 -0.04 2.12 1.68 1skqA1 VAL 349 HG13 -0.35 -0.01 -0.10 -0.04 0.97 0.48 1skqA1 VAL 349 HG23 0.00 0.05 -0.15 -0.04 0.95 0.82 1skqA1 HIS 350 H 0.04 0.24 0.22 -0.55 8.41 8.37 1skqA1 HIS 350 HA 0.02 0.07 0.41 -0.75 4.63 4.38 1skqA1 HIS 350 HB2 -0.01 -0.06 0.19 -0.04 3.26 3.35 1skqA1 HIS 350 HB3 -0.00 0.22 0.20 -0.04 3.20 3.57 1skqA1 HIS 350 HD2 -0.04 0.00 -0.00 -0.04 6.97 6.89 1skqA1 HIS 350 HE1 -0.04 0.31 0.14 -0.04 7.75 8.12 1skqA1 THR 351 H 0.55 0.09 0.25 -0.55 8.28 8.62 1skqA1 THR 351 HA 0.03 0.20 0.91 -0.75 4.39 4.78 1skqA1 THR 351 HB 0.04 -0.01 0.20 -0.04 4.32 4.51 1skqA1 THR 351 HG23 0.07 -0.02 -0.15 -0.04 1.22 1.08 1skqA1 ALA 352 H -0.37 0.45 0.11 -0.55 8.40 8.04 1skqA1 ALA 352 HA -0.09 0.10 0.75 -0.75 4.34 4.35 1skqA1 ALA 352 HB3 -0.19 0.04 0.15 -0.04 1.41 1.37 1skqA1 SER 353 H -0.14 0.22 0.06 -0.55 8.46 8.06 1skqA1 SER 353 HA -0.41 0.31 0.77 -0.75 4.49 4.40 1skqA1 SER 353 HB2 -0.51 0.07 -0.14 -0.04 3.95 3.33 1skqA1 SER 353 HB3 -0.21 -0.02 0.11 -0.04 3.93 3.77 1skqA1 VAL 354 H -0.13 0.64 0.22 -0.55 8.24 8.42 1skqA1 VAL 354 HA -0.06 0.13 0.95 -0.75 4.13 4.40 1skqA1 VAL 354 HB -0.06 0.00 -0.03 -0.04 2.12 1.99 1skqA1 VAL 354 HG13 -0.02 0.10 -0.09 -0.04 0.97 0.92 1skqA1 VAL 354 HG23 -0.06 -0.00 -0.17 -0.04 0.95 0.68 1skqA1 ALA 355 H -0.03 0.12 0.17 -0.55 8.40 8.12 1skqA1 ALA 355 HA -0.03 0.23 0.59 -0.75 4.34 4.38 1skqA1 ALA 355 HB3 -0.02 0.01 0.06 -0.04 1.41 1.41 1skqA1 CYS 356 H -0.02 0.57 0.24 -0.55 8.50 8.74 1skqA1 CYS 356 HA 0.00 0.09 0.81 -0.75 4.58 4.73 1skqA1 CYS 356 HB2 -0.04 -0.02 -0.06 -0.04 2.97 2.80 1skqA1 CYS 356 HB3 0.04 -0.04 -0.32 -0.04 2.97 2.60 1skqA1 ARG 357 H 0.00 0.70 0.15 -0.55 8.46 8.76 1skqA1 ARG 357 HA -0.02 0.20 0.58 -0.75 4.34 4.35 1skqA1 ARG 357 HB2 -0.02 -0.02 0.01 -0.04 1.90 1.83 1skqA1 ARG 357 HB3 -0.03 0.06 0.12 -0.04 1.80 1.91 1skqA1 ARG 357 HG2 -0.05 0.02 -0.47 -0.04 1.67 1.12 1skqA1 ARG 357 HG3 -0.02 0.04 -0.11 -0.04 1.67 1.54 1skqA1 ARG 357 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1skqA1 ARG 357 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1skqA1 VAL 358 H -0.04 0.87 0.26 -0.55 8.24 8.78 1skqA1 VAL 358 HA -0.60 0.15 0.59 -0.75 4.13 3.51 1skqA1 VAL 358 HB -0.02 -0.11 0.24 -0.04 2.12 2.18 1skqA1 VAL 358 HG13 -0.20 -0.02 -0.22 -0.04 0.97 0.48 1skqA1 VAL 358 HG23 -0.09 0.04 -0.03 -0.04 0.95 0.84 1skqA1 SER 359 H -0.29 0.72 0.29 -0.55 8.46 8.63 1skqA1 SER 359 HA -0.09 0.17 0.89 -0.75 4.49 4.70 1skqA1 SER 359 HB2 -0.08 -0.02 0.01 -0.04 3.95 3.82 1skqA1 SER 359 HB3 -0.09 0.06 -0.13 -0.04 3.93 3.73 1skqA1 GLU 360 H -0.20 0.29 0.14 -0.55 8.60 8.28 1skqA1 GLU 360 HA -0.09 0.12 0.45 -0.75 4.29 4.01 1skqA1 GLU 360 HB2 -0.07 0.18 -0.16 -0.04 2.09 2.01 1skqA1 GLU 360 HB3 -0.08 -0.11 -0.05 -0.04 1.99 1.71 1skqA1 GLU 360 HG2 -0.06 -0.06 -0.57 -0.04 2.34 1.62 1skqA1 GLU 360 HG3 -0.06 0.05 -0.04 -0.04 2.34 2.26 1skqA1 LEU 361 H -0.09 0.28 0.03 -0.55 8.37 8.04 1skqA1 LEU 361 HA -0.08 0.12 0.81 -0.75 4.35 4.44 1skqA1 LEU 361 HB2 -0.09 0.15 0.13 -0.04 1.64 1.78 1skqA1 LEU 361 HB3 -0.06 -0.00 -0.06 -0.04 1.64 1.47 1skqA1 LEU 361 HG -0.10 -0.11 -0.20 -0.04 1.64 1.20 1skqA1 LEU 361 HD13 -0.10 0.04 -0.31 -0.04 0.93 0.52 1skqA1 LEU 361 HD23 -0.07 0.01 -0.19 -0.04 0.89 0.60 1skqA1 VAL 362 H -0.04 0.38 0.13 -0.55 8.24 8.16 1skqA1 VAL 362 HA -0.03 0.05 0.44 -0.75 4.13 3.84 1skqA1 VAL 362 HB 0.01 0.07 0.03 -0.04 2.12 2.18 1skqA1 VAL 362 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 1skqA1 VAL 362 HG23 -0.01 -0.00 -0.13 -0.04 0.95 0.76 1skqA1 SER 363 H -0.00 0.43 0.23 -0.55 8.46 8.58 1skqA1 SER 363 HA -0.00 0.14 0.61 -0.75 4.49 4.48 1skqA1 SER 363 HB2 0.01 0.00 0.14 -0.04 3.95 4.06 1skqA1 SER 363 HB3 0.01 0.10 0.01 -0.04 3.93 4.01 1skqA1 LYS 364 H 0.01 0.52 0.38 -0.55 8.42 8.78 1skqA1 LYS 364 HA 0.02 0.20 1.07 -0.75 4.32 4.85 1skqA1 LYS 364 HB2 0.01 -0.14 0.13 -0.04 1.87 1.83 1skqA1 LYS 364 HB3 0.01 0.11 0.20 -0.04 1.79 2.07 1skqA1 LYS 364 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 1skqA1 LYS 364 HG3 0.00 -0.00 0.06 -0.04 1.46 1.48 1skqA1 LYS 364 HD2 0.01 -0.04 0.08 -0.04 1.69 1.70 1skqA1 LYS 364 HD3 0.01 0.05 0.06 -0.04 1.68 1.76 1skqA1 LYS 364 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 1skqA1 LYS 364 HE3 0.01 0.02 0.05 -0.04 2.99 3.03 1skqA1 LEU 365 H 0.03 0.78 0.28 -0.55 8.37 8.91 1skqA1 LEU 365 HA 0.04 0.17 0.71 -0.75 4.35 4.51 1skqA1 LEU 365 HB2 0.03 -0.04 -0.22 -0.04 1.64 1.38 1skqA1 LEU 365 HB3 0.05 0.00 -0.26 -0.04 1.64 1.39 1skqA1 LEU 365 HG 0.05 0.24 -0.21 -0.04 1.64 1.68 1skqA1 LEU 365 HD13 0.04 -0.02 -0.36 -0.04 0.93 0.54 1skqA1 LEU 365 HD23 0.03 -0.02 -0.22 -0.04 0.89 0.64 1skqA1 ASP 366 H 0.05 0.75 0.11 -0.55 8.40 8.76 1skqA1 ASP 366 HA 0.03 0.16 0.56 -0.75 4.63 4.63 1skqA1 ASP 366 HB2 0.03 0.18 0.06 -0.04 2.71 2.95 1skqA1 ASP 366 HB3 0.06 -0.20 0.21 -0.04 2.70 2.73 1skqA1 PRO 367 HA 0.06 0.09 0.42 -0.51 4.44 4.50 1skqA1 PRO 367 HB2 0.05 -0.06 0.07 -0.04 2.28 2.30 1skqA1 PRO 367 HB3 0.03 0.16 0.18 -0.04 2.02 2.35 1skqA1 PRO 367 HG2 0.04 -0.03 0.08 -0.04 2.03 2.08 1skqA1 PRO 367 HG3 0.03 0.12 0.12 -0.04 2.03 2.26 1skqA1 PRO 367 HD2 0.03 0.05 0.28 -0.04 3.68 4.00 1skqA1 PRO 367 HD3 0.03 0.32 0.34 -0.04 3.65 4.31 1skqA1 ARG 368 H 0.07 0.10 -0.23 -0.55 8.46 7.85 1skqA1 ARG 368 HA 0.16 0.31 0.84 -0.75 4.34 4.89 1skqA1 ARG 368 HB2 0.03 -0.02 -0.02 -0.04 1.90 1.84 1skqA1 ARG 368 HB3 0.01 -0.10 -0.16 -0.04 1.80 1.51 1skqA1 ARG 368 HG2 0.03 0.05 -0.50 -0.04 1.67 1.21 1skqA1 ARG 368 HG3 0.04 -0.10 -0.13 -0.04 1.67 1.43 1skqA1 ARG 368 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.10 1skqA1 ARG 368 HD3 -0.04 0.15 -0.07 -0.04 3.22 3.23 1skqA1 THR 369 H 0.11 0.08 -0.18 -0.55 8.28 7.74 1skqA1 THR 369 HA 0.01 0.25 1.27 -0.75 4.39 5.16 1skqA1 THR 369 HB 0.06 0.07 0.04 -0.04 4.32 4.45 1skqA1 THR 369 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.04 1skqA1 GLY 370 H 0.13 0.56 0.16 -0.55 8.43 8.75 1skqA1 GLY 370 HA2 0.10 0.02 0.27 -0.51 4.01 3.89 1skqA1 GLY 370 HA3 0.17 0.24 0.71 -0.51 4.01 4.62 1skqA1 GLN 371 H 0.08 -0.08 -0.23 -0.55 8.47 7.70 1skqA1 GLN 371 HA 0.07 0.21 0.58 -0.75 4.36 4.47 1skqA1 GLN 371 HB2 0.05 0.05 0.09 -0.04 2.15 2.30 1skqA1 GLN 371 HB3 0.07 0.02 0.00 -0.04 2.02 2.06 1skqA1 GLN 371 HG2 0.05 -0.24 0.04 -0.04 2.40 2.22 1skqA1 GLN 371 HG3 0.04 0.24 -0.26 -0.04 2.39 2.37 1skqA1 GLN 371 HE21 0.02 0.02 -0.02 -0.04 6.97 6.95 1skqA1 GLN 371 HE22 0.04 -0.14 -0.02 -0.04 7.69 7.53 1skqA1 GLU 372 H 0.05 0.12 0.15 -0.55 8.60 8.36 1skqA1 GLU 372 HA 0.04 0.14 0.44 -0.75 4.29 4.15 1skqA1 GLU 372 HB2 0.04 0.05 0.08 -0.04 2.09 2.21 1skqA1 GLU 372 HB3 0.04 -0.01 0.09 -0.04 1.99 2.07 1skqA1 GLU 372 HG2 0.02 0.00 -0.48 -0.04 2.34 1.84 1skqA1 GLU 372 HG3 0.02 0.01 -0.06 -0.04 2.34 2.27 1skqA1 ALA 373 H 0.02 0.45 0.29 -0.55 8.40 8.62 1skqA1 ALA 373 HA 0.02 0.17 0.88 -0.75 4.34 4.66 1skqA1 ALA 373 HB3 0.02 -0.01 -0.18 -0.04 1.41 1.19 1skqA1 GLU 374 H 0.01 0.25 0.21 -0.55 8.60 8.53 1skqA1 GLU 374 HA 0.01 0.15 0.59 -0.75 4.29 4.28 1skqA1 GLU 374 HB2 0.01 0.09 -0.02 -0.04 2.09 2.12 1skqA1 GLU 374 HB3 0.00 -0.10 0.10 -0.04 1.99 1.95 1skqA1 GLU 374 HG2 -0.01 0.14 -0.38 -0.04 2.34 2.05 1skqA1 GLU 374 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 1skqA1 LYS 375 H 0.00 0.15 0.09 -0.55 8.42 8.11 1skqA1 LYS 375 HA -0.00 0.13 0.86 -0.75 4.32 4.55 1skqA1 LYS 375 HB2 -0.00 0.00 0.08 -0.04 1.87 1.91 1skqA1 LYS 375 HB3 -0.00 0.09 0.10 -0.04 1.79 1.94 1skqA1 LYS 375 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 1skqA1 LYS 375 HG3 0.01 -0.14 -0.04 -0.04 1.46 1.25 1skqA1 LYS 375 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 1skqA1 LYS 375 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1skqA1 LYS 375 HE2 0.01 0.01 -0.05 -0.04 2.99 2.93 1skqA1 LYS 375 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 1skqA1 ASN 376 H -0.02 0.66 0.23 -0.55 8.53 8.86 1skqA1 ASN 376 HA -0.04 0.37 0.40 -0.75 4.76 4.73 1skqA1 ASN 376 HB2 -0.03 0.05 0.03 -0.04 2.88 2.88 1skqA1 ASN 376 HB3 -0.05 -0.04 0.15 -0.04 2.79 2.82 1skqA1 ASN 376 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 1skqA1 ASN 376 HD22 -0.02 -0.00 -0.19 -0.04 7.74 7.49 1skqA1 PRO 377 HA -0.04 0.04 0.43 -0.51 4.44 4.36 1skqA1 PRO 377 HB2 -0.02 0.14 -0.01 -0.04 2.28 2.35 1skqA1 PRO 377 HB3 -0.01 -0.02 0.00 -0.04 2.02 1.95 1skqA1 PRO 377 HG2 -0.04 0.00 -0.18 -0.04 2.03 1.77 1skqA1 PRO 377 HG3 -0.02 -0.02 -0.18 -0.04 2.03 1.77 1skqA1 PRO 377 HD2 -0.03 0.17 -0.26 -0.04 3.68 3.51 1skqA1 PRO 377 HD3 -0.02 0.16 -0.25 -0.04 3.65 3.50 1skqA1 GLN 378 H -0.10 0.09 0.18 -0.55 8.47 8.10 1skqA1 GLN 378 HA -0.36 0.12 0.51 -0.75 4.36 3.89 1skqA1 GLN 378 HB2 -0.31 -0.03 0.04 -0.04 2.15 1.81 1skqA1 GLN 378 HB3 -0.91 -0.01 0.04 -0.04 2.02 1.10 1skqA1 GLN 378 HG2 -0.17 0.07 0.06 -0.04 2.40 2.31 1skqA1 GLN 378 HG3 -0.08 -0.02 0.12 -0.04 2.39 2.37 1skqA1 GLN 378 HE21 0.06 -0.02 0.01 -0.04 6.97 6.98 1skqA1 GLN 378 HE22 0.02 0.00 0.03 -0.04 7.69 7.71 1skqA1 PHE 379 H -0.03 0.11 -0.03 -0.55 8.34 7.84 1skqA1 PHE 379 HA -0.08 0.28 0.80 -0.75 4.62 4.86 1skqA1 PHE 379 HB2 -0.08 -0.08 -0.17 -0.04 3.15 2.78 1skqA1 PHE 379 HB3 -0.12 0.06 -0.02 -0.04 3.06 2.94 1skqA1 PHE 379 HD2 -0.07 -0.02 -0.23 -0.04 7.28 6.92 1skqA1 PHE 379 HE2 -0.04 -0.01 -0.09 -0.04 7.38 7.20 1skqA1 PHE 379 HZ -0.03 -0.01 -0.06 -0.04 7.32 7.17 1skqA1 LEU 380 H 0.02 0.58 0.30 -0.55 8.37 8.72 1skqA1 LEU 380 HA 0.00 0.16 0.88 -0.75 4.35 4.64 1skqA1 LEU 380 HB2 -0.05 -0.03 -0.06 -0.04 1.64 1.46 1skqA1 LEU 380 HB3 -0.02 0.04 -0.03 -0.04 1.64 1.60 1skqA1 LEU 380 HG -0.02 -0.01 -0.26 -0.04 1.64 1.31 1skqA1 LEU 380 HD13 0.02 0.00 -0.22 -0.04 0.93 0.69 1skqA1 LEU 380 HD23 -0.00 0.04 -0.17 -0.04 0.89 0.72 1skqA1 LYS 381 H -0.04 0.20 0.16 -0.55 8.42 8.19 1skqA1 LYS 381 HA -0.18 0.17 0.87 -0.75 4.32 4.44 1skqA1 LYS 381 HB2 -0.05 -0.04 0.01 -0.04 1.87 1.75 1skqA1 LYS 381 HB3 -0.08 0.09 0.09 -0.04 1.79 1.85 1skqA1 LYS 381 HG2 -0.15 0.26 0.14 -0.04 1.46 1.67 1skqA1 LYS 381 HG3 -0.10 -0.10 -0.37 -0.04 1.46 0.85 1skqA1 LYS 381 HD2 -0.11 -0.04 -0.08 -0.04 1.69 1.43 1skqA1 LYS 381 HD3 -0.05 -0.04 -0.05 -0.04 1.68 1.49 1skqA1 LYS 381 HE2 -0.07 -0.05 -0.01 -0.04 2.99 2.82 1skqA1 LYS 381 HE3 -0.07 0.02 0.02 -0.04 2.99 2.92 1skqA1 GLN 382 H -0.10 0.23 0.10 -0.55 8.47 8.16 1skqA1 GLN 382 HA -0.01 0.06 0.26 -0.75 4.36 3.91 1skqA1 GLN 382 HB2 -0.10 0.03 0.13 -0.04 2.15 2.17 1skqA1 GLN 382 HB3 -0.05 -0.00 0.12 -0.04 2.02 2.05 1skqA1 GLN 382 HG2 0.01 -0.01 -0.20 -0.04 2.40 2.17 1skqA1 GLN 382 HG3 0.03 0.10 -0.32 -0.04 2.39 2.16 1skqA1 GLN 382 HE21 0.11 -0.04 0.03 -0.04 6.97 7.02 1skqA1 GLN 382 HE22 0.06 -0.01 -0.00 -0.04 7.69 7.70 1skqA1 GLY 383 H 0.02 0.83 0.33 -0.55 8.43 9.07 1skqA1 GLY 383 HA2 0.02 -0.01 0.41 -0.51 4.01 3.93 1skqA1 GLY 383 HA3 0.01 0.10 0.74 -0.51 4.01 4.35 1skqA1 ASP 384 H -0.00 0.54 -0.14 -0.55 8.40 8.24 1skqA1 ASP 384 HA 0.01 0.06 0.51 -0.75 4.63 4.46 1skqA1 ASP 384 HB2 0.00 0.01 0.11 -0.04 2.71 2.79 1skqA1 ASP 384 HB3 0.01 0.04 0.03 -0.04 2.70 2.73 1skqA1 VAL 385 H 0.02 0.21 0.32 -0.55 8.24 8.24 1skqA1 VAL 385 HA 0.02 0.42 1.10 -0.75 4.13 4.92 1skqA1 VAL 385 HB 0.02 0.03 -0.01 -0.04 2.12 2.12 1skqA1 VAL 385 HG13 0.01 0.01 -0.05 -0.04 0.97 0.89 1skqA1 VAL 385 HG23 0.03 -0.03 -0.01 -0.04 0.95 0.89 1skqA1 ALA 386 H 0.04 0.60 0.35 -0.55 8.40 8.85 1skqA1 ALA 386 HA 0.03 0.05 0.89 -0.75 4.34 4.56 1skqA1 ALA 386 HB3 0.03 0.02 -0.15 -0.04 1.41 1.27 1skqA1 ILE 387 H 0.03 0.57 0.35 -0.55 8.25 8.65 1skqA1 ILE 387 HA 0.08 0.33 0.96 -0.75 4.18 4.79 1skqA1 ILE 387 HB 0.03 -0.12 0.16 -0.04 1.89 1.93 1skqA1 ILE 387 HG12 0.06 0.08 -0.05 -0.04 1.49 1.53 1skqA1 ILE 387 HG13 0.04 -0.08 -0.13 -0.04 1.21 1.01 1skqA1 ILE 387 HG23 0.05 0.00 -0.14 -0.04 0.93 0.81 1skqA1 ILE 387 HD13 0.04 0.00 -0.07 -0.04 0.88 0.82 1skqA1 VAL 388 H 0.11 0.67 0.41 -0.55 8.24 8.88 1skqA1 VAL 388 HA -0.07 0.08 1.04 -0.75 4.13 4.42 1skqA1 VAL 388 HB 0.05 0.00 -0.08 -0.04 2.12 2.06 1skqA1 VAL 388 HG13 -0.48 0.05 -0.08 -0.04 0.97 0.42 1skqA1 VAL 388 HG23 0.01 -0.03 -0.39 -0.04 0.95 0.50 1skqA1 LYS 389 H -0.20 0.50 0.40 -0.55 8.42 8.57 1skqA1 LYS 389 HA -0.07 0.35 1.14 -0.75 4.32 4.99 1skqA1 LYS 389 HB2 -0.12 -0.11 0.06 -0.04 1.87 1.66 1skqA1 LYS 389 HB3 -0.10 0.09 -0.02 -0.04 1.79 1.71 1skqA1 LYS 389 HG2 0.00 0.04 -0.14 -0.04 1.46 1.32 1skqA1 LYS 389 HG3 -0.03 -0.09 -0.17 -0.04 1.46 1.13 1skqA1 LYS 389 HD2 -0.04 -0.01 -0.12 -0.04 1.69 1.48 1skqA1 LYS 389 HD3 -0.02 0.04 -0.13 -0.04 1.68 1.53 1skqA1 LYS 389 HE2 0.02 0.01 -0.13 -0.04 2.99 2.84 1skqA1 LYS 389 HE3 0.00 -0.04 -0.11 -0.04 2.99 2.80 1skqA1 PHE 390 H -0.29 0.68 0.40 -0.55 8.34 8.57 1skqA1 PHE 390 HA -0.27 0.26 0.91 -0.75 4.62 4.77 1skqA1 PHE 390 HB2 -1.85 -0.01 -0.07 -0.04 3.15 1.18 1skqA1 PHE 390 HB3 -0.62 0.02 -0.27 -0.04 3.06 2.15 1skqA1 PHE 390 HD2 -0.26 0.07 -0.39 -0.04 7.28 6.66 1skqA1 PHE 390 HE2 0.15 -0.00 -0.24 -0.04 7.38 7.25 1skqA1 PHE 390 HZ 0.23 -0.04 -0.25 -0.04 7.32 7.22 1skqA1 LYS 391 H -0.06 0.69 0.15 -0.55 8.42 8.65 1skqA1 LYS 391 HA -0.05 0.27 0.85 -0.75 4.32 4.64 1skqA1 LYS 391 HB2 -0.04 -0.08 0.16 -0.04 1.87 1.87 1skqA1 LYS 391 HB3 -0.02 0.13 0.06 -0.04 1.79 1.92 1skqA1 LYS 391 HG2 -0.08 -0.15 -0.25 -0.04 1.46 0.95 1skqA1 LYS 391 HG3 -0.04 -0.05 -0.04 -0.04 1.46 1.29 1skqA1 LYS 391 HD2 -0.02 0.35 0.19 -0.04 1.69 2.17 1skqA1 LYS 391 HD3 -0.03 -0.12 -0.05 -0.04 1.68 1.43 1skqA1 LYS 391 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1skqA1 LYS 391 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1skqA1 PRO 392 HA 0.01 0.03 0.52 -0.51 4.44 4.49 1skqA1 PRO 392 HB2 0.04 0.11 -0.03 -0.04 2.28 2.36 1skqA1 PRO 392 HB3 0.04 0.03 0.04 -0.04 2.02 2.09 1skqA1 PRO 392 HG2 0.15 0.13 -0.03 -0.04 2.03 2.24 1skqA1 PRO 392 HG3 0.23 -0.04 -0.11 -0.04 2.03 2.08 1skqA1 PRO 392 HD2 0.05 0.33 -0.05 -0.04 3.68 3.97 1skqA1 PRO 392 HD3 -0.01 0.08 -0.21 -0.04 3.65 3.47 1skqA1 ILE 393 H -0.00 0.56 0.32 -0.55 8.25 8.57 1skqA1 ILE 393 HA -0.00 0.08 0.43 -0.75 4.18 3.92 1skqA1 ILE 393 HB -0.01 -0.03 0.10 -0.04 1.89 1.91 1skqA1 ILE 393 HG12 -0.01 0.19 -0.15 -0.04 1.49 1.48 1skqA1 ILE 393 HG13 -0.01 -0.07 -0.03 -0.04 1.21 1.06 1skqA1 ILE 393 HG23 -0.01 -0.02 0.05 -0.04 0.93 0.91 1skqA1 ILE 393 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.77 1skqA1 LYS 394 H 0.00 0.21 -0.17 -0.55 8.42 7.90 1skqA1 LYS 394 HA 0.00 0.15 0.64 -0.75 4.32 4.36 1skqA1 LYS 394 HB2 -0.00 0.02 0.09 -0.04 1.87 1.93 1skqA1 LYS 394 HB3 -0.01 -0.03 -0.19 -0.04 1.79 1.53 1skqA1 LYS 394 HG2 -0.01 -0.12 -0.04 -0.04 1.46 1.25 1skqA1 LYS 394 HG3 -0.01 0.19 -0.21 -0.04 1.46 1.40 1skqA1 LYS 394 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 1skqA1 LYS 394 HD3 -0.02 -0.08 -0.02 -0.04 1.68 1.53 1skqA1 LYS 394 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1skqA1 LYS 394 HE3 -0.02 0.07 -0.03 -0.04 2.99 2.97 1skqA1 PRO 395 HA 0.02 0.07 0.40 -0.51 4.44 4.42 1skqA1 PRO 395 HB2 0.01 -0.03 0.06 -0.04 2.28 2.28 1skqA1 PRO 395 HB3 0.01 0.02 0.03 -0.04 2.02 2.05 1skqA1 PRO 395 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 1skqA1 PRO 395 HG3 0.01 0.08 0.03 -0.04 2.03 2.10 1skqA1 PRO 395 HD2 0.00 0.07 0.15 -0.04 3.68 3.86 1skqA1 PRO 395 HD3 0.00 0.13 0.19 -0.04 3.65 3.94 1skqA1 LEU 396 H 0.03 0.23 0.20 -0.55 8.37 8.29 1skqA1 LEU 396 HA 0.02 0.15 0.89 -0.75 4.35 4.65 1skqA1 LEU 396 HB2 0.02 0.07 -0.11 -0.04 1.64 1.58 1skqA1 LEU 396 HB3 0.06 -0.02 0.08 -0.04 1.64 1.71 1skqA1 LEU 396 HG -0.03 0.05 -0.51 -0.04 1.64 1.11 1skqA1 LEU 396 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.80 1skqA1 LEU 396 HD23 0.00 -0.02 -0.17 -0.04 0.89 0.66 1skqA1 CYS 397 H 0.05 0.22 0.13 -0.55 8.50 8.34 1skqA1 CYS 397 HA -0.00 0.21 0.85 -0.75 4.58 4.88 1skqA1 CYS 397 HB2 0.05 0.03 0.13 -0.04 2.97 3.14 1skqA1 CYS 397 HB3 -0.07 0.04 -0.10 -0.04 2.97 2.79 1skqA1 VAL 398 H -0.03 0.34 0.19 -0.55 8.24 8.19 1skqA1 VAL 398 HA 0.02 0.22 0.66 -0.75 4.13 4.27 1skqA1 VAL 398 HB -0.29 0.06 0.02 -0.04 2.12 1.88 1skqA1 VAL 398 HG13 -0.28 -0.02 -0.36 -0.04 0.97 0.26 1skqA1 VAL 398 HG23 -0.24 -0.04 -0.23 -0.04 0.95 0.40 1skqA1 GLU 399 H -0.01 0.66 0.12 -0.55 8.60 8.83 1skqA1 GLU 399 HA 0.02 0.15 0.87 -0.75 4.29 4.58 1skqA1 GLU 399 HB2 0.13 0.09 -0.19 -0.04 2.09 2.08 1skqA1 GLU 399 HB3 0.26 -0.05 0.04 -0.04 1.99 2.20 1skqA1 GLU 399 HG2 -0.15 -0.04 -0.40 -0.04 2.34 1.71 1skqA1 GLU 399 HG3 -0.34 0.03 -0.12 -0.04 2.34 1.87 1skqA1 LYS 400 H 0.10 0.11 0.04 -0.55 8.42 8.13 1skqA1 LYS 400 HA 0.10 0.12 0.43 -0.75 4.32 4.22 1skqA1 LYS 400 HB2 0.07 -0.03 0.04 -0.04 1.87 1.91 1skqA1 LYS 400 HB3 0.08 0.04 -0.01 -0.04 1.79 1.85 1skqA1 LYS 400 HG2 0.09 -0.05 -0.44 -0.04 1.46 1.01 1skqA1 LYS 400 HG3 0.08 -0.06 -0.11 -0.04 1.46 1.33 1skqA1 LYS 400 HD2 0.05 0.02 -0.04 -0.04 1.69 1.68 1skqA1 LYS 400 HD3 0.06 0.23 -0.10 -0.04 1.68 1.83 1skqA1 LYS 400 HE2 0.06 0.02 0.01 -0.04 2.99 3.03 1skqA1 LYS 400 HE3 0.05 0.05 0.03 -0.04 2.99 3.08 1skqA1 TYR 401 H 0.21 0.63 0.37 -0.55 8.29 8.95 1skqA1 TYR 401 HA 0.04 0.03 0.29 -0.75 4.56 4.18 1skqA1 TYR 401 HB2 0.03 0.05 0.26 -0.04 3.06 3.35 1skqA1 TYR 401 HB3 0.02 0.00 0.12 -0.04 2.98 3.09 1skqA1 TYR 401 HD2 0.00 -0.03 -0.13 -0.04 7.15 6.95 1skqA1 TYR 401 HE2 -0.01 0.02 0.00 -0.04 6.85 6.82 1skqA1 ASN 402 H 0.09 0.10 -0.19 -0.55 8.53 7.98 1skqA1 ASN 402 HA -0.18 0.21 0.54 -0.75 4.76 4.57 1skqA1 ASN 402 HB2 -0.04 0.05 0.14 -0.04 2.88 2.99 1skqA1 ASN 402 HB3 0.04 0.03 0.05 -0.04 2.79 2.87 1skqA1 ASN 402 HD21 0.02 -0.02 0.00 -0.04 7.03 6.99 1skqA1 ASN 402 HD22 0.02 0.07 -0.01 -0.04 7.74 7.79 1skqA1 GLU 403 H -0.05 0.30 -0.70 -0.55 8.60 7.60 1skqA1 GLU 403 HA -0.26 0.20 0.89 -0.75 4.29 4.36 1skqA1 GLU 403 HB2 0.07 -0.02 0.07 -0.04 2.09 2.17 1skqA1 GLU 403 HB3 -0.23 -0.00 -0.04 -0.04 1.99 1.68 1skqA1 GLU 403 HG2 -0.10 0.09 -0.05 -0.04 2.34 2.24 1skqA1 GLU 403 HG3 -0.02 -0.09 -0.20 -0.04 2.34 1.98 1skqA1 PHE 404 H 0.08 0.46 -0.08 -0.55 8.34 8.25 1skqA1 PHE 404 HA -0.09 0.24 0.71 -0.75 4.62 4.72 1skqA1 PHE 404 HB2 -0.05 -0.10 0.04 -0.04 3.15 3.01 1skqA1 PHE 404 HB3 -0.06 -0.03 -0.01 -0.04 3.06 2.92 1skqA1 PHE 404 HD2 -0.05 -0.06 -0.11 -0.04 7.28 7.01 1skqA1 PHE 404 HE2 -0.04 0.08 -0.08 -0.04 7.38 7.30 1skqA1 PHE 404 HZ -0.03 -0.03 -0.05 -0.04 7.32 7.16 1skqA1 PRO 405 HA -0.28 0.00 0.51 -0.51 4.44 4.16 1skqA1 PRO 405 HB2 -0.14 0.01 0.12 -0.04 2.28 2.23 1skqA1 PRO 405 HB3 -0.33 -0.01 0.07 -0.04 2.02 1.72 1skqA1 PRO 405 HG2 -0.35 0.00 0.05 -0.04 2.03 1.68 1skqA1 PRO 405 HG3 -0.89 0.29 0.12 -0.04 2.03 1.51 1skqA1 PRO 405 HD2 -0.16 0.09 0.06 -0.04 3.68 3.63 1skqA1 PRO 405 HD3 -0.24 0.11 -0.39 -0.04 3.65 3.09 1skqA1 PRO 406 HA 0.08 0.08 0.47 -0.51 4.44 4.56 1skqA1 PRO 406 HB2 0.04 0.01 -0.05 -0.04 2.28 2.23 1skqA1 PRO 406 HB3 0.04 0.00 0.12 -0.04 2.02 2.14 1skqA1 PRO 406 HG2 0.03 0.13 0.07 -0.04 2.03 2.21 1skqA1 PRO 406 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1skqA1 PRO 406 HD2 0.07 0.06 -0.18 -0.04 3.68 3.59 1skqA1 PRO 406 HD3 -0.02 0.16 0.11 -0.04 3.65 3.86 1skqA1 LEU 407 H 0.10 0.49 -0.41 -0.55 8.37 8.00 1skqA1 LEU 407 HA 0.20 0.17 1.03 -0.75 4.35 5.00 1skqA1 LEU 407 HB2 0.00 0.08 -0.02 -0.04 1.64 1.66 1skqA1 LEU 407 HB3 0.01 -0.09 0.08 -0.04 1.64 1.60 1skqA1 LEU 407 HG -0.31 0.00 -0.06 -0.04 1.64 1.23 1skqA1 LEU 407 HD13 -0.07 -0.02 -0.31 -0.04 0.93 0.48 1skqA1 LEU 407 HD23 -0.35 -0.00 -0.14 -0.04 0.89 0.35 1skqA1 GLY 408 H 0.16 0.44 -0.08 -0.55 8.43 8.41 1skqA1 GLY 408 HA2 0.10 0.20 0.96 -0.51 4.01 4.75 1skqA1 GLY 408 HA3 0.20 -0.03 0.18 -0.51 4.01 3.85 1skqA1 ARG 409 H 0.17 0.20 0.12 -0.55 8.46 8.40 1skqA1 ARG 409 HA -0.08 0.28 1.16 -0.75 4.34 4.95 1skqA1 ARG 409 HB2 -0.02 0.01 0.14 -0.04 1.90 1.98 1skqA1 ARG 409 HB3 0.08 -0.03 0.19 -0.04 1.80 1.99 1skqA1 ARG 409 HG2 -0.10 -0.06 -0.09 -0.04 1.67 1.38 1skqA1 ARG 409 HG3 -0.24 0.12 0.16 -0.04 1.67 1.66 1skqA1 ARG 409 HD2 -0.02 -0.07 0.00 -0.04 3.22 3.09 1skqA1 ARG 409 HD3 -0.10 -0.08 0.02 -0.04 3.22 3.02 1skqA1 PHE 410 H -0.51 0.53 0.37 -0.55 8.34 8.18 1skqA1 PHE 410 HA -0.02 0.31 1.00 -0.75 4.62 5.16 1skqA1 PHE 410 HB2 -0.06 0.03 -0.08 -0.04 3.15 3.00 1skqA1 PHE 410 HB3 -0.10 0.00 -0.28 -0.04 3.06 2.64 1skqA1 PHE 410 HD2 -0.08 0.03 -0.49 -0.04 7.28 6.70 1skqA1 PHE 410 HE2 0.00 -0.03 -0.39 -0.04 7.38 6.92 1skqA1 PHE 410 HZ 0.14 -0.03 -0.29 -0.04 7.32 7.09 1skqA1 ALA 411 H 0.20 0.56 0.39 -0.55 8.40 9.01 1skqA1 ALA 411 HA 0.02 0.24 1.15 -0.75 4.34 5.00 1skqA1 ALA 411 HB3 0.00 -0.01 0.09 -0.04 1.41 1.46 1skqA1 MET 412 H 0.15 0.76 0.34 -0.55 8.47 9.16 1skqA1 MET 412 HA 0.18 0.21 0.77 -0.75 4.52 4.94 1skqA1 MET 412 HB2 0.25 -0.16 0.12 -0.04 2.15 2.32 1skqA1 MET 412 HB3 0.26 0.01 -0.08 -0.04 2.03 2.19 1skqA1 MET 412 HG2 0.25 0.06 -0.20 -0.04 2.63 2.70 1skqA1 MET 412 HG3 0.48 0.00 -0.34 -0.04 2.56 2.67 1skqA1 MET 412 HE3 0.49 -0.00 -0.19 -0.04 2.10 2.35 1skqA1 ARG 413 H 0.13 0.84 0.36 -0.55 8.46 9.24 1skqA1 ARG 413 HA 0.07 0.27 1.21 -0.75 4.34 5.14 1skqA1 ARG 413 HB2 0.09 0.03 0.07 -0.04 1.90 2.04 1skqA1 ARG 413 HB3 -0.02 -0.10 -0.07 -0.04 1.80 1.56 1skqA1 ARG 413 HG2 -0.17 -0.00 -0.36 -0.04 1.67 1.10 1skqA1 ARG 413 HG3 -0.97 0.01 -0.13 -0.04 1.67 0.54 1skqA1 ARG 413 HD2 -0.09 0.08 -0.28 -0.04 3.22 2.89 1skqA1 ARG 413 HD3 -0.24 0.01 -0.19 -0.04 3.22 2.76 1skqA1 ASP 414 H 0.12 0.65 0.32 -0.55 8.40 8.94 1skqA1 ASP 414 HA 0.12 0.06 0.65 -0.75 4.63 4.70 1skqA1 ASP 414 HB2 0.28 0.03 -0.31 -0.04 2.71 2.67 1skqA1 ASP 414 HB3 0.31 0.02 -0.04 -0.04 2.70 2.96 1skqA1 MET 415 H 0.09 0.17 0.15 -0.55 8.47 8.33 1skqA1 MET 415 HA 0.05 0.04 0.35 -0.75 4.52 4.21 1skqA1 MET 415 HB2 0.17 0.15 -0.07 -0.04 2.15 2.36 1skqA1 MET 415 HB3 0.07 0.02 0.18 -0.04 2.03 2.26 1skqA1 MET 415 HG2 0.10 0.02 0.06 -0.04 2.63 2.76 1skqA1 MET 415 HG3 0.17 -0.07 -0.16 -0.04 2.56 2.46 1skqA1 MET 415 HE3 0.08 0.00 0.02 -0.04 2.10 2.16 1skqA1 GLY 416 H 0.01 0.02 -0.30 -0.55 8.43 7.62 1skqA1 GLY 416 HA2 -0.05 -0.00 0.24 -0.51 4.01 3.69 1skqA1 GLY 416 HA3 -0.07 0.09 0.40 -0.51 4.01 3.92 1skqA1 LYS 417 H -0.06 0.33 -0.30 -0.55 8.42 7.84 1skqA1 LYS 417 HA -0.22 0.23 1.01 -0.75 4.32 4.59 1skqA1 LYS 417 HB2 -0.39 0.04 -0.11 -0.04 1.87 1.37 1skqA1 LYS 417 HB3 -0.61 0.01 -0.10 -0.04 1.79 1.06 1skqA1 LYS 417 HG2 -0.48 0.08 -0.41 -0.04 1.46 0.61 1skqA1 LYS 417 HG3 -1.57 -0.04 -0.10 -0.04 1.46 -0.29 1skqA1 LYS 417 HD2 -0.47 0.04 -0.00 -0.04 1.69 1.21 1skqA1 LYS 417 HD3 -0.60 -0.03 -0.06 -0.04 1.68 0.96 1skqA1 LYS 417 HE2 -2.25 -0.04 -0.06 -0.04 2.99 0.60 1skqA1 LYS 417 HE3 -1.25 0.04 -0.06 -0.04 2.99 1.67 1skqA1 THR 418 H -0.09 0.17 0.11 -0.55 8.28 7.92 1skqA1 THR 418 HA 0.04 0.19 0.82 -0.75 4.39 4.69 1skqA1 THR 418 HB 0.01 -0.02 0.17 -0.04 4.32 4.43 1skqA1 THR 418 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.11 1skqA1 VAL 419 H 0.20 0.57 0.41 -0.55 8.24 8.87 1skqA1 VAL 419 HA 0.43 0.24 0.65 -0.75 4.13 4.70 1skqA1 VAL 419 HB 0.30 0.00 -0.02 -0.04 2.12 2.36 1skqA1 VAL 419 HG13 0.31 0.01 -0.15 -0.04 0.97 1.10 1skqA1 VAL 419 HG23 0.39 0.00 -0.06 -0.04 0.95 1.25 1skqA1 GLY 420 H 0.17 0.37 0.27 -0.55 8.43 8.69 1skqA1 GLY 420 HA2 0.10 -0.09 0.59 -0.51 4.01 4.11 1skqA1 GLY 420 HA3 0.15 0.08 0.49 -0.51 4.01 4.22 1skqA1 VAL 421 H -0.01 0.44 0.39 -0.55 8.24 8.51 1skqA1 VAL 421 HA -0.18 0.32 1.06 -0.75 4.13 4.58 1skqA1 VAL 421 HB -0.09 -0.11 0.10 -0.04 2.12 1.99 1skqA1 VAL 421 HG13 -0.18 0.06 -0.04 -0.04 0.97 0.77 1skqA1 VAL 421 HG23 -0.04 -0.02 -0.12 -0.04 0.95 0.73 1skqA1 GLY 422 H -0.87 0.60 0.37 -0.55 8.43 7.99 1skqA1 GLY 422 HA2 -0.30 0.23 1.02 -0.51 4.01 4.45 1skqA1 GLY 422 HA3 -0.81 -0.06 0.26 -0.51 4.01 2.89 1skqA1 ILE 423 H -0.14 0.49 0.42 -0.55 8.25 8.47 1skqA1 ILE 423 HA -0.15 0.35 1.19 -0.75 4.18 4.81 1skqA1 ILE 423 HB -0.21 -0.00 0.14 -0.04 1.89 1.77 1skqA1 ILE 423 HG12 -0.17 0.01 0.21 -0.04 1.49 1.50 1skqA1 ILE 423 HG13 -0.05 -0.16 0.12 -0.04 1.21 1.08 1skqA1 ILE 423 HG23 -0.71 0.04 0.08 -0.04 0.93 0.30 1skqA1 ILE 423 HD13 -0.18 0.03 -0.04 -0.04 0.88 0.65 1skqA1 ILE 424 H 0.15 0.75 0.41 -0.55 8.25 9.02 1skqA1 ILE 424 HA 0.28 0.11 0.83 -0.75 4.18 4.65 1skqA1 ILE 424 HB 0.07 0.15 0.27 -0.04 1.89 2.35 1skqA1 ILE 424 HG12 0.04 -0.05 -0.18 -0.04 1.49 1.25 1skqA1 ILE 424 HG13 0.23 0.06 -0.12 -0.04 1.21 1.34 1skqA1 ILE 424 HG23 0.07 -0.03 -0.22 -0.04 0.93 0.70 1skqA1 ILE 424 HD13 -0.63 0.02 -0.10 -0.04 0.88 0.12 1skqA1 VAL 425 H 0.20 0.71 0.49 -0.55 8.24 9.09 1skqA1 VAL 425 HA 0.11 0.17 1.07 -0.75 4.13 4.73 1skqA1 VAL 425 HB 0.08 0.02 0.11 -0.04 2.12 2.29 1skqA1 VAL 425 HG13 0.09 0.03 -0.14 -0.04 0.97 0.90 1skqA1 VAL 425 HG23 0.12 0.00 -0.21 -0.04 0.95 0.82 1skqA1 ASP 426 H 0.17 0.35 0.25 -0.55 8.40 8.63 1skqA1 ASP 426 HA 0.09 0.15 0.55 -0.75 4.63 4.67 1skqA1 ASP 426 HB2 0.08 0.15 -0.13 -0.04 2.71 2.77 1skqA1 ASP 426 HB3 0.11 -0.14 -0.02 -0.04 2.70 2.61 1skqA1 VAL 427 H 0.08 0.28 0.13 -0.55 8.24 8.19 1skqA1 VAL 427 HA 0.18 0.20 1.07 -0.75 4.13 4.83 1skqA1 VAL 427 HB 0.07 -0.01 0.01 -0.04 2.12 2.14 1skqA1 VAL 427 HG13 0.08 0.01 -0.35 -0.04 0.97 0.67 1skqA1 VAL 427 HG23 0.05 0.01 -0.33 -0.04 0.95 0.63 1skqA1 LYS 428 H 0.12 0.76 0.24 -0.55 8.42 8.99 1skqA1 LYS 428 HA 0.05 0.14 0.72 -0.75 4.32 4.47 1skqA1 LYS 428 HB2 0.05 -0.03 0.03 -0.04 1.87 1.88 1skqA1 LYS 428 HB3 0.06 -0.07 0.25 -0.04 1.79 1.99 1skqA1 LYS 428 HG2 0.03 0.11 -0.15 -0.04 1.46 1.41 1skqA1 LYS 428 HG3 0.03 0.01 0.01 -0.04 1.46 1.47 1skqA1 LYS 428 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 1skqA1 LYS 428 HD3 0.03 -0.04 -0.09 -0.04 1.68 1.53 1skqA1 LYS 428 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1skqA1 LYS 428 HE3 0.02 0.04 -0.05 -0.04 2.99 2.95 1skqA1 PRO 429 HA 0.04 0.25 0.54 -0.51 4.44 4.76 1skqA1 PRO 429 HB2 0.02 0.00 0.05 -0.04 2.28 2.31 1skqA1 PRO 429 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1skqA1 PRO 429 HG2 0.03 0.00 0.10 -0.04 2.03 2.12 1skqA1 PRO 429 HG3 0.03 0.05 0.09 -0.04 2.03 2.16 1skqA1 PRO 429 HD2 0.04 0.04 0.28 -0.04 3.68 4.00 1skqA1 PRO 429 HD3 0.04 0.33 0.18 -0.04 3.65 4.16 1skqA1 ALA 430 H 0.03 0.73 0.24 -0.55 8.40 8.86 1skqA1 ALA 430 HA 0.02 0.12 0.42 -0.75 4.34 4.15 1skqA1 ALA 430 HB3 0.02 0.01 -0.08 -0.04 1.41 1.32