============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 3 1.040 39.032 13.410 87.391 -99.200 -91.000 TRP6 3 1.020 40.681 14.671 88.508 -99.200 -91.000 HIS 15 0.900 23.141 15.154 52.043 -99.200 -91.000 HIS 30 0.900 41.595 18.282 59.718 -99.200 -91.000 TYR 50 0.840 36.798 2.153 73.618 -99.200 -91.000 PHE 74 1.000 46.371 10.387 68.339 -99.200 -91.000 TRP 102 1.040 35.130 4.945 86.130 -99.200 -91.000 TRP6 102 1.020 32.858 4.862 85.496 -99.200 -91.000 TYR 109 0.840 41.453 3.783 78.022 -99.200 -91.000 TYR 122 0.840 23.898 5.584 45.818 -99.200 -91.000 PHE 131 1.000 25.638 -16.403 33.347 -99.200 -91.000 TYR 139 0.840 18.469 -1.913 49.995 -99.200 -91.000 TRP 145 1.040 13.702 0.876 59.429 -99.200 -91.000 TRP6 145 1.020 14.292 -1.029 60.710 -99.200 -91.000 PHE 147 1.000 21.737 -4.296 52.080 -99.200 -91.000 TYR 156 0.840 9.640 -5.497 67.944 -99.200 -91.000 TYR 172 0.840 4.517 11.176 75.808 -99.200 -91.000 PHE 182 1.000 12.510 21.627 71.737 -99.200 -91.000 HIS 187 0.900 17.272 27.269 63.424 -99.200 -91.000 TRP 194 1.040 27.970 29.099 66.266 -99.200 -91.000 TRP6 194 1.020 30.320 28.944 66.055 -99.200 -91.000 PHE 199 1.000 27.981 26.686 70.040 -99.200 -91.000 PHE 239 1.000 9.674 12.560 58.647 -99.200 -91.000 TYR 267 0.840 48.454 10.785 82.048 -99.200 -91.000 HIS 271 0.900 51.844 13.260 82.981 -99.200 -91.000 PHE 311 1.000 15.510 16.163 84.987 -99.200 -91.000 PHE 323 1.000 12.657 13.237 63.951 -99.200 -91.000 TRP 334 1.040 13.225 13.810 81.811 -99.200 -91.000 TRP6 334 1.020 14.898 14.718 80.403 -99.200 -91.000 HIS 354 0.900 21.400 13.251 65.408 -99.200 -91.000 HIS 369 0.900 34.731 23.411 75.945 -99.200 -91.000 PHE 378 1.000 26.111 16.862 91.282 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ulqA1 GLU 3 HA -0.13 -0.19 0.30 -0.75 4.29 3.51 1ulqA1 GLU 3 HB2 0.04 0.01 0.08 -0.04 2.09 2.18 1ulqA1 GLU 3 HB3 0.17 0.03 0.07 -0.04 1.99 2.23 1ulqA1 GLU 3 HG2 0.37 0.05 -0.08 -0.04 2.34 2.63 1ulqA1 GLU 3 HG3 0.24 -0.05 -0.40 -0.04 2.34 2.08 1ulqA1 ALA 4 H 0.50 0.26 0.09 -0.55 8.40 8.71 1ulqA1 ALA 4 HA 0.05 0.16 0.88 -0.75 4.34 4.67 1ulqA1 ALA 4 HB3 -0.10 0.00 0.09 -0.04 1.41 1.36 1ulqA1 TRP 5 H 0.17 0.75 0.26 -0.55 7.97 8.60 1ulqA1 TRP 5 HA 0.04 0.18 1.20 -0.75 4.62 5.28 1ulqA1 TRP 5 HB2 0.05 0.09 0.02 -0.04 3.23 3.35 1ulqA1 TRP 5 HB3 0.03 0.01 -0.10 -0.04 3.23 3.13 1ulqA1 TRP 5 HD1 0.09 -0.01 -0.70 -0.04 7.22 6.56 1ulqA1 TRP 5 HE1 0.07 0.08 -0.11 -0.04 10.20 10.20 1ulqA1 TRP 5 HE3 0.05 0.04 -0.08 -0.04 7.59 7.56 1ulqA1 TRP 5 HZ2 0.04 -0.00 -0.04 -0.04 7.44 7.40 1ulqA1 TRP 5 HZ3 0.04 0.08 -0.03 -0.04 7.13 7.18 1ulqA1 TRP 5 HH2 0.03 -0.01 -0.02 -0.04 7.19 7.15 1ulqA1 ILE 6 H 0.10 0.73 0.35 -0.55 8.25 8.88 1ulqA1 ILE 6 HA 0.07 0.20 0.82 -0.75 4.18 4.52 1ulqA1 ILE 6 HB -0.01 -0.03 0.14 -0.04 1.89 1.95 1ulqA1 ILE 6 HG12 0.03 0.00 -0.19 -0.04 1.49 1.28 1ulqA1 ILE 6 HG13 0.06 0.01 -0.16 -0.04 1.21 1.07 1ulqA1 ILE 6 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.72 1ulqA1 ILE 6 HD13 0.01 -0.02 -0.20 -0.04 0.88 0.63 1ulqA1 VAL 7 H 0.08 0.56 0.33 -0.55 8.24 8.66 1ulqA1 VAL 7 HA 0.04 0.15 0.89 -0.75 4.13 4.46 1ulqA1 VAL 7 HB 0.10 0.07 0.02 -0.04 2.12 2.27 1ulqA1 VAL 7 HG13 0.23 -0.01 -0.30 -0.04 0.97 0.84 1ulqA1 VAL 7 HG23 0.08 0.02 -0.12 -0.04 0.95 0.88 1ulqA1 GLU 8 H 0.02 0.15 0.03 -0.55 8.60 8.26 1ulqA1 GLU 8 HA 0.00 0.14 0.45 -0.75 4.29 4.13 1ulqA1 GLU 8 HB2 0.04 0.26 -0.16 -0.04 2.09 2.19 1ulqA1 GLU 8 HB3 0.04 -0.17 -0.04 -0.04 1.99 1.78 1ulqA1 GLU 8 HG2 0.05 0.15 -0.01 -0.04 2.34 2.49 1ulqA1 GLU 8 HG3 0.06 -0.07 -0.13 -0.04 2.34 2.16 1ulqA1 ALA 9 H 0.08 0.36 0.14 -0.55 8.40 8.43 1ulqA1 ALA 9 HA 0.07 0.14 0.95 -0.75 4.34 4.75 1ulqA1 ALA 9 HB3 0.07 -0.01 -0.02 -0.04 1.41 1.41 1ulqA1 VAL 10 H 0.07 0.59 0.39 -0.55 8.24 8.73 1ulqA1 VAL 10 HA 0.06 0.39 0.97 -0.75 4.13 4.80 1ulqA1 VAL 10 HB 0.05 -0.00 0.04 -0.04 2.12 2.16 1ulqA1 VAL 10 HG13 0.07 0.02 -0.22 -0.04 0.97 0.80 1ulqA1 VAL 10 HG23 0.06 -0.06 -0.04 -0.04 0.95 0.87 1ulqA1 ARG 11 H 0.02 0.72 0.40 -0.55 8.46 9.04 1ulqA1 ARG 11 HA 0.02 0.02 0.88 -0.75 4.34 4.51 1ulqA1 ARG 11 HB2 0.00 -0.04 0.12 -0.04 1.90 1.94 1ulqA1 ARG 11 HB3 0.01 -0.04 -0.18 -0.04 1.80 1.54 1ulqA1 ARG 11 HG2 -0.04 0.08 -0.22 -0.04 1.67 1.45 1ulqA1 ARG 11 HG3 -0.03 0.12 -0.41 -0.04 1.67 1.31 1ulqA1 ARG 11 HD2 -0.05 -0.07 -0.13 -0.04 3.22 2.93 1ulqA1 ARG 11 HD3 -0.03 -0.00 -0.14 -0.04 3.22 3.01 1ulqA1 THR 12 H 0.02 0.46 0.35 -0.55 8.28 8.55 1ulqA1 THR 12 HA 0.02 0.38 0.72 -0.75 4.39 4.75 1ulqA1 THR 12 HB -0.00 0.06 0.14 -0.04 4.32 4.47 1ulqA1 THR 12 HG23 0.03 0.04 0.00 -0.04 1.22 1.25 1ulqA1 PRO 13 HA 0.06 0.08 0.37 -0.51 4.44 4.44 1ulqA1 PRO 13 HB2 -0.01 0.05 -0.48 -0.04 2.28 1.80 1ulqA1 PRO 13 HB3 0.09 0.03 -0.37 -0.04 2.02 1.72 1ulqA1 PRO 13 HG2 -0.02 -0.07 -0.13 -0.04 2.03 1.77 1ulqA1 PRO 13 HG3 -0.01 0.08 -0.36 -0.04 2.03 1.69 1ulqA1 PRO 13 HD2 -0.00 0.13 0.22 -0.04 3.68 3.99 1ulqA1 PRO 13 HD3 0.05 0.23 -0.08 -0.04 3.65 3.81 1ulqA1 ILE 14 H 0.02 0.10 0.12 -0.55 8.25 7.94 1ulqA1 ILE 14 HA -0.00 0.24 0.90 -0.75 4.18 4.56 1ulqA1 ILE 14 HB 0.01 0.13 0.20 -0.04 1.89 2.19 1ulqA1 ILE 14 HG12 0.00 -0.06 -0.16 -0.04 1.49 1.22 1ulqA1 ILE 14 HG13 -0.01 0.01 -0.09 -0.04 1.21 1.07 1ulqA1 ILE 14 HG23 0.01 -0.04 -0.16 -0.04 0.93 0.70 1ulqA1 ILE 14 HD13 -0.01 -0.01 -0.24 -0.04 0.88 0.57 1ulqA1 GLY 15 H -0.01 0.55 0.31 -0.55 8.43 8.73 1ulqA1 GLY 15 HA2 -0.02 0.12 0.83 -0.51 4.01 4.43 1ulqA1 GLY 15 HA3 -0.02 -0.10 0.32 -0.51 4.01 3.70 1ulqA1 LYS 16 H -0.01 0.07 0.19 -0.55 8.42 8.12 1ulqA1 LYS 16 HA 0.03 0.19 0.57 -0.75 4.32 4.36 1ulqA1 LYS 16 HB2 0.01 -0.10 0.11 -0.04 1.87 1.86 1ulqA1 LYS 16 HB3 0.04 0.11 0.08 -0.04 1.79 1.97 1ulqA1 LYS 16 HG2 0.03 0.02 -0.00 -0.04 1.46 1.47 1ulqA1 LYS 16 HG3 0.01 -0.01 -0.11 -0.04 1.46 1.31 1ulqA1 LYS 16 HD2 0.03 -0.04 0.03 -0.04 1.69 1.67 1ulqA1 LYS 16 HD3 0.03 0.13 0.03 -0.04 1.68 1.83 1ulqA1 LYS 16 HE2 -0.00 0.13 0.06 -0.04 2.99 3.14 1ulqA1 LYS 16 HE3 0.01 -0.11 0.03 -0.04 2.99 2.87 1ulqA1 HIS 17 H 0.12 0.29 0.24 -0.55 8.41 8.51 1ulqA1 HIS 17 HA -0.01 -0.11 0.30 -0.75 4.63 4.06 1ulqA1 HIS 17 HB2 -0.01 0.04 0.05 -0.04 3.26 3.31 1ulqA1 HIS 17 HB3 -0.00 0.02 0.13 -0.04 3.20 3.31 1ulqA1 HIS 17 HD2 -0.02 -0.08 -0.18 -0.04 6.97 6.65 1ulqA1 HIS 17 HE1 -0.01 0.06 0.00 -0.04 7.75 7.75 1ulqA1 GLY 18 H -0.43 0.03 0.17 -0.55 8.43 7.65 1ulqA1 GLY 18 HA2 -0.13 0.02 0.35 -0.51 4.01 3.74 1ulqA1 GLY 18 HA3 0.01 0.10 0.42 -0.51 4.01 4.03 1ulqA1 GLY 19 H -0.05 0.35 -0.49 -0.55 8.43 7.70 1ulqA1 GLY 19 HA2 -0.01 0.26 0.58 -0.51 4.01 4.32 1ulqA1 GLY 19 HA3 -0.01 -0.09 0.28 -0.51 4.01 3.68 1ulqA1 ALA 20 H -0.03 0.13 0.16 -0.55 8.40 8.12 1ulqA1 ALA 20 HA -0.03 0.13 0.32 -0.75 4.34 4.01 1ulqA1 ALA 20 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 1ulqA1 LEU 21 H -0.04 0.00 -0.35 -0.55 8.37 7.44 1ulqA1 LEU 21 HA -0.03 0.31 0.99 -0.75 4.35 4.87 1ulqA1 LEU 21 HB2 -0.03 -0.10 -0.01 -0.04 1.64 1.46 1ulqA1 LEU 21 HB3 -0.02 0.00 0.10 -0.04 1.64 1.68 1ulqA1 LEU 21 HG -0.03 -0.07 -0.31 -0.04 1.64 1.18 1ulqA1 LEU 21 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.76 1ulqA1 LEU 21 HD23 -0.04 0.05 -0.05 -0.04 0.89 0.80 1ulqA1 ALA 22 H -0.05 0.66 -0.20 -0.55 8.40 8.27 1ulqA1 ALA 22 HA -0.08 -0.07 0.33 -0.75 4.34 3.77 1ulqA1 ALA 22 HB3 -0.08 0.00 -0.04 -0.04 1.41 1.25 1ulqA1 SER 23 H -0.03 0.12 -0.44 -0.55 8.46 7.56 1ulqA1 SER 23 HA -0.02 0.15 0.57 -0.75 4.49 4.44 1ulqA1 SER 23 HB2 -0.01 0.03 0.10 -0.04 3.95 4.02 1ulqA1 SER 23 HB3 -0.02 -0.00 -0.01 -0.04 3.93 3.86 1ulqA1 VAL 24 H -0.02 0.32 -0.38 -0.55 8.24 7.61 1ulqA1 VAL 24 HA 0.01 0.12 0.66 -0.75 4.13 4.17 1ulqA1 VAL 24 HB 0.00 -0.06 -0.01 -0.04 2.12 2.01 1ulqA1 VAL 24 HG13 0.06 0.02 -0.08 -0.04 0.97 0.93 1ulqA1 VAL 24 HG23 -0.01 0.00 0.00 -0.04 0.95 0.90 1ulqA1 ARG 25 H 0.01 0.17 0.14 -0.55 8.46 8.23 1ulqA1 ARG 25 HA -0.01 0.18 0.59 -0.75 4.34 4.34 1ulqA1 ARG 25 HB2 -0.01 -0.11 0.01 -0.04 1.90 1.75 1ulqA1 ARG 25 HB3 -0.01 0.09 0.09 -0.04 1.80 1.93 1ulqA1 ARG 25 HG2 0.00 0.15 0.11 -0.04 1.67 1.88 1ulqA1 ARG 25 HG3 0.01 -0.09 0.16 -0.04 1.67 1.71 1ulqA1 ARG 25 HD2 -0.00 0.09 0.03 -0.04 3.22 3.30 1ulqA1 ARG 25 HD3 -0.01 -0.12 0.01 -0.04 3.22 3.06 1ulqA1 PRO 26 HA -0.01 0.05 0.30 -0.51 4.44 4.27 1ulqA1 PRO 26 HB2 -0.02 0.08 -0.12 -0.04 2.28 2.18 1ulqA1 PRO 26 HB3 -0.02 -0.10 0.05 -0.04 2.02 1.91 1ulqA1 PRO 26 HG2 -0.01 0.06 -0.28 -0.04 2.03 1.76 1ulqA1 PRO 26 HG3 -0.02 -0.00 -0.03 -0.04 2.03 1.94 1ulqA1 PRO 26 HD2 -0.02 0.14 0.19 -0.04 3.68 3.95 1ulqA1 PRO 26 HD3 -0.02 0.15 0.21 -0.04 3.65 3.94 1ulqA1 ASP 27 H -0.01 0.20 -0.24 -0.55 8.40 7.81 1ulqA1 ASP 27 HA -0.02 0.03 0.33 -0.75 4.63 4.21 1ulqA1 ASP 27 HB2 -0.03 0.06 -0.10 -0.04 2.71 2.61 1ulqA1 ASP 27 HB3 -0.02 0.11 0.08 -0.04 2.70 2.84 1ulqA1 ASP 28 H -0.01 0.09 -0.28 -0.55 8.40 7.66 1ulqA1 ASP 28 HA -0.05 0.14 0.41 -0.75 4.63 4.37 1ulqA1 ASP 28 HB2 0.02 -0.02 0.12 -0.04 2.71 2.79 1ulqA1 ASP 28 HB3 0.03 0.06 -0.05 -0.04 2.70 2.70 1ulqA1 LEU 29 H 0.03 0.53 -0.16 -0.55 8.37 8.22 1ulqA1 LEU 29 HA 0.16 0.09 0.33 -0.75 4.35 4.17 1ulqA1 LEU 29 HB2 0.03 0.04 -0.16 -0.04 1.64 1.51 1ulqA1 LEU 29 HB3 0.02 -0.02 0.00 -0.04 1.64 1.60 1ulqA1 LEU 29 HG 0.04 -0.01 -0.34 -0.04 1.64 1.28 1ulqA1 LEU 29 HD13 0.03 0.03 -0.04 -0.04 0.93 0.91 1ulqA1 LEU 29 HD23 0.00 -0.03 -0.23 -0.04 0.89 0.59 1ulqA1 LEU 30 H 0.01 0.62 -0.13 -0.55 8.37 8.32 1ulqA1 LEU 30 HA 0.02 -0.03 0.29 -0.75 4.35 3.87 1ulqA1 LEU 30 HB2 -0.01 -0.11 -0.01 -0.04 1.64 1.47 1ulqA1 LEU 30 HB3 -0.02 0.15 0.01 -0.04 1.64 1.74 1ulqA1 LEU 30 HG -0.05 0.07 -0.33 -0.04 1.64 1.29 1ulqA1 LEU 30 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.75 1ulqA1 LEU 30 HD23 -0.03 -0.02 -0.27 -0.04 0.89 0.53 1ulqA1 ALA 31 H -0.03 0.36 -0.47 -0.55 8.40 7.71 1ulqA1 ALA 31 HA -0.05 0.02 0.34 -0.75 4.34 3.90 1ulqA1 ALA 31 HB3 -0.09 0.06 0.03 -0.04 1.41 1.36 1ulqA1 HIS 32 H 0.02 0.46 -0.20 -0.55 8.41 8.14 1ulqA1 HIS 32 HA 0.03 0.05 0.41 -0.75 4.63 4.37 1ulqA1 HIS 32 HB2 0.01 0.16 0.19 -0.04 3.26 3.59 1ulqA1 HIS 32 HB3 0.02 0.02 -0.05 -0.04 3.20 3.15 1ulqA1 HIS 32 HD2 0.00 -0.08 -0.08 -0.04 6.97 6.77 1ulqA1 HIS 32 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 1ulqA1 ALA 33 H 0.10 0.28 -0.25 -0.55 8.40 7.98 1ulqA1 ALA 33 HA 0.07 0.07 0.25 -0.75 4.34 3.98 1ulqA1 ALA 33 HB3 0.04 0.01 -0.13 -0.04 1.41 1.29 1ulqA1 LEU 34 H 0.02 0.58 -0.16 -0.55 8.37 8.27 1ulqA1 LEU 34 HA 0.06 -0.04 0.25 -0.75 4.35 3.86 1ulqA1 LEU 34 HB2 -0.02 0.12 0.03 -0.04 1.64 1.72 1ulqA1 LEU 34 HB3 -0.14 -0.01 -0.08 -0.04 1.64 1.36 1ulqA1 LEU 34 HG -0.07 0.22 -0.10 -0.04 1.64 1.65 1ulqA1 LEU 34 HD13 -0.31 -0.02 -0.23 -0.04 0.93 0.33 1ulqA1 LEU 34 HD23 -0.06 -0.04 -0.14 -0.04 0.89 0.60 1ulqA1 SER 35 H 0.09 0.63 -0.27 -0.55 8.46 8.37 1ulqA1 SER 35 HA 0.17 0.03 0.42 -0.75 4.49 4.36 1ulqA1 SER 35 HB2 0.08 0.04 0.15 -0.04 3.95 4.17 1ulqA1 SER 35 HB3 0.06 -0.06 0.04 -0.04 3.93 3.93 1ulqA1 VAL 36 H 0.09 0.67 -0.05 -0.55 8.24 8.40 1ulqA1 VAL 36 HA 0.06 -0.02 0.35 -0.75 4.13 3.77 1ulqA1 VAL 36 HB 0.07 0.04 0.11 -0.04 2.12 2.31 1ulqA1 VAL 36 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 1ulqA1 VAL 36 HG23 0.09 0.07 0.03 -0.04 0.95 1.10 1ulqA1 LEU 37 H 0.08 0.63 -0.23 -0.55 8.37 8.31 1ulqA1 LEU 37 HA 0.06 -0.00 0.23 -0.75 4.35 3.89 1ulqA1 LEU 37 HB2 0.07 0.04 -0.03 -0.04 1.64 1.68 1ulqA1 LEU 37 HB3 0.11 0.12 0.03 -0.04 1.64 1.85 1ulqA1 LEU 37 HG 0.07 0.01 -0.31 -0.04 1.64 1.37 1ulqA1 LEU 37 HD13 0.06 0.03 -0.21 -0.04 0.93 0.76 1ulqA1 LEU 37 HD23 0.06 -0.04 -0.37 -0.04 0.89 0.51 1ulqA1 VAL 38 H 0.10 0.43 -0.18 -0.55 8.24 8.05 1ulqA1 VAL 38 HA 0.03 0.02 0.44 -0.75 4.13 3.86 1ulqA1 VAL 38 HB -0.10 0.10 0.01 -0.04 2.12 2.09 1ulqA1 VAL 38 HG13 0.08 -0.00 -0.02 -0.04 0.97 0.99 1ulqA1 VAL 38 HG23 -0.11 0.04 0.02 -0.04 0.95 0.86 1ulqA1 ASP 39 H 0.02 0.64 -0.06 -0.55 8.40 8.45 1ulqA1 ASP 39 HA -0.01 -0.04 0.38 -0.75 4.63 4.21 1ulqA1 ASP 39 HB2 0.03 0.09 0.13 -0.04 2.71 2.92 1ulqA1 ASP 39 HB3 0.02 -0.05 -0.03 -0.04 2.70 2.60 1ulqA1 ARG 40 H 0.03 0.57 -0.16 -0.55 8.46 8.36 1ulqA1 ARG 40 HA 0.03 0.03 0.44 -0.75 4.34 4.08 1ulqA1 ARG 40 HB2 0.05 0.06 -0.03 -0.04 1.90 1.94 1ulqA1 ARG 40 HB3 0.04 -0.04 0.06 -0.04 1.80 1.82 1ulqA1 ARG 40 HG2 0.04 -0.09 0.01 -0.04 1.67 1.59 1ulqA1 ARG 40 HG3 0.04 0.29 0.08 -0.04 1.67 2.05 1ulqA1 ARG 40 HD2 0.06 -0.03 -0.13 -0.04 3.22 3.07 1ulqA1 ARG 40 HD3 0.05 0.01 -0.02 -0.04 3.22 3.22 1ulqA1 SER 41 H 0.03 0.24 -0.31 -0.55 8.46 7.88 1ulqA1 SER 41 HA 0.04 0.10 0.49 -0.75 4.49 4.36 1ulqA1 SER 41 HB2 0.04 -0.04 0.00 -0.04 3.95 3.91 1ulqA1 SER 41 HB3 0.04 0.21 0.13 -0.04 3.93 4.27 1ulqA1 GLY 42 H 0.01 0.38 -0.17 -0.55 8.43 8.11 1ulqA1 GLY 42 HA2 0.01 -0.02 0.23 -0.51 4.01 3.73 1ulqA1 GLY 42 HA3 0.03 0.13 0.56 -0.51 4.01 4.22 1ulqA1 VAL 43 H 0.00 0.21 -0.11 -0.55 8.24 7.79 1ulqA1 VAL 43 HA 0.01 0.22 0.82 -0.75 4.13 4.42 1ulqA1 VAL 43 HB 0.00 -0.05 0.00 -0.04 2.12 2.03 1ulqA1 VAL 43 HG13 -0.03 0.00 -0.21 -0.04 0.97 0.69 1ulqA1 VAL 43 HG23 0.06 0.03 -0.25 -0.04 0.95 0.76 1ulqA1 PRO 44 HA -0.09 0.04 0.39 -0.51 4.44 4.27 1ulqA1 PRO 44 HB2 -0.05 -0.10 -0.02 -0.04 2.28 2.07 1ulqA1 PRO 44 HB3 -0.04 0.07 0.08 -0.04 2.02 2.08 1ulqA1 PRO 44 HG2 -0.02 -0.04 0.01 -0.04 2.03 1.94 1ulqA1 PRO 44 HG3 -0.01 0.07 0.03 -0.04 2.03 2.08 1ulqA1 PRO 44 HD2 -0.01 0.15 0.19 -0.04 3.68 3.97 1ulqA1 PRO 44 HD3 -0.01 0.21 0.05 -0.04 3.65 3.85 1ulqA1 LYS 45 H -0.22 0.16 0.16 -0.55 8.42 7.97 1ulqA1 LYS 45 HA -0.39 0.12 0.40 -0.75 4.32 3.69 1ulqA1 LYS 45 HB2 -0.35 -0.04 0.14 -0.04 1.87 1.58 1ulqA1 LYS 45 HB3 -0.87 -0.00 0.04 -0.04 1.79 0.92 1ulqA1 LYS 45 HG2 -1.49 0.02 0.01 -0.04 1.46 -0.04 1ulqA1 LYS 45 HG3 -0.46 -0.02 0.07 -0.04 1.46 1.01 1ulqA1 LYS 45 HD2 -0.30 -0.01 -0.06 -0.04 1.69 1.28 1ulqA1 LYS 45 HD3 -0.59 0.00 -0.36 -0.04 1.68 0.70 1ulqA1 LYS 45 HE2 -0.27 0.01 -0.02 -0.04 2.99 2.67 1ulqA1 LYS 45 HE3 -0.20 -0.07 -0.02 -0.04 2.99 2.66 1ulqA1 GLU 46 H -0.11 0.06 -0.17 -0.55 8.60 7.84 1ulqA1 GLU 46 HA -0.03 0.06 0.35 -0.75 4.29 3.92 1ulqA1 GLU 46 HB2 -0.02 0.03 0.04 -0.04 2.09 2.09 1ulqA1 GLU 46 HB3 -0.04 -0.03 0.09 -0.04 1.99 1.97 1ulqA1 GLU 46 HG2 -0.05 -0.04 -0.01 -0.04 2.34 2.19 1ulqA1 GLU 46 HG3 -0.04 0.04 -0.19 -0.04 2.34 2.10 1ulqA1 GLU 47 H -0.06 0.44 -0.77 -0.55 8.60 7.66 1ulqA1 GLU 47 HA -0.01 0.05 0.51 -0.75 4.29 4.09 1ulqA1 GLU 47 HB2 -0.04 0.28 -0.07 -0.04 2.09 2.22 1ulqA1 GLU 47 HB3 -0.01 -0.09 -0.05 -0.04 1.99 1.80 1ulqA1 GLU 47 HG2 -0.01 -0.09 -0.09 -0.04 2.34 2.12 1ulqA1 GLU 47 HG3 0.03 0.02 -0.03 -0.04 2.34 2.31 1ulqA1 VAL 48 H -0.03 0.51 -0.11 -0.55 8.24 8.07 1ulqA1 VAL 48 HA -0.12 -0.01 0.42 -0.75 4.13 3.66 1ulqA1 VAL 48 HB 0.15 0.07 0.02 -0.04 2.12 2.31 1ulqA1 VAL 48 HG13 -0.06 -0.05 -0.23 -0.04 0.97 0.59 1ulqA1 VAL 48 HG23 0.16 0.01 -0.04 -0.04 0.95 1.04 1ulqA1 GLU 49 H -0.35 0.62 0.40 -0.55 8.60 8.71 1ulqA1 GLU 49 HA -0.20 0.17 0.68 -0.75 4.29 4.18 1ulqA1 GLU 49 HB2 -0.35 -0.10 0.20 -0.04 2.09 1.80 1ulqA1 GLU 49 HB3 -1.07 0.13 0.28 -0.04 1.99 1.29 1ulqA1 GLU 49 HG2 -0.44 -0.13 -0.01 -0.04 2.34 1.72 1ulqA1 GLU 49 HG3 -0.36 0.00 -0.29 -0.04 2.34 1.65 1ulqA1 ASP 50 H -0.52 0.24 0.27 -0.55 8.40 7.85 1ulqA1 ASP 50 HA -0.23 0.21 0.47 -0.75 4.63 4.33 1ulqA1 ASP 50 HB2 -0.25 0.09 -0.29 -0.04 2.71 2.23 1ulqA1 ASP 50 HB3 -0.27 -0.05 -0.10 -0.04 2.70 2.24 1ulqA1 VAL 51 H -0.25 0.31 -0.03 -0.55 8.24 7.73 1ulqA1 VAL 51 HA -0.13 0.19 1.12 -0.75 4.13 4.55 1ulqA1 VAL 51 HB -0.19 -0.03 0.11 -0.04 2.12 1.97 1ulqA1 VAL 51 HG13 -0.14 -0.02 -0.24 -0.04 0.97 0.52 1ulqA1 VAL 51 HG23 -0.28 0.03 -0.19 -0.04 0.95 0.47 1ulqA1 TYR 52 H 0.03 0.81 0.38 -0.55 8.29 8.96 1ulqA1 TYR 52 HA -0.02 0.23 1.02 -0.75 4.56 5.04 1ulqA1 TYR 52 HB2 -0.00 0.15 0.28 -0.04 3.06 3.44 1ulqA1 TYR 52 HB3 -0.02 -0.13 0.10 -0.04 2.98 2.90 1ulqA1 TYR 52 HD2 0.00 0.02 -0.07 -0.04 7.15 7.06 1ulqA1 TYR 52 HE2 -0.02 0.04 -0.21 -0.04 6.85 6.63 1ulqA1 ALA 53 H 0.11 0.46 0.44 -0.55 8.40 8.87 1ulqA1 ALA 53 HA 0.03 0.36 0.72 -0.75 4.34 4.71 1ulqA1 ALA 53 HB3 -0.01 -0.02 -0.19 -0.04 1.41 1.16 1ulqA1 GLY 54 H 0.01 0.55 0.48 -0.55 8.43 8.93 1ulqA1 GLY 54 HA2 -0.00 0.47 0.97 -0.51 4.01 4.95 1ulqA1 GLY 54 HA3 -0.00 -0.07 0.19 -0.51 4.01 3.62 1ulqA1 CYS 55 H -0.01 0.49 0.25 -0.55 8.50 8.68 1ulqA1 CYS 55 HA -0.02 0.10 0.73 -0.75 4.58 4.64 1ulqA1 CYS 55 HB2 -0.01 0.08 -0.28 -0.04 2.97 2.72 1ulqA1 CYS 55 HB3 -0.02 0.01 -0.02 -0.04 2.97 2.90 1ulqA1 ALA 56 H -0.04 0.06 0.19 -0.55 8.40 8.08 1ulqA1 ALA 56 HA -0.04 0.06 0.54 -0.75 4.34 4.15 1ulqA1 ALA 56 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 1ulqA1 ASN 57 H -0.03 0.06 -0.16 -0.55 8.53 7.85 1ulqA1 ASN 57 HA -0.03 0.22 0.81 -0.75 4.76 5.01 1ulqA1 ASN 57 HB2 -0.03 0.22 -0.04 -0.04 2.88 3.00 1ulqA1 ASN 57 HB3 -0.03 -0.10 0.11 -0.04 2.79 2.73 1ulqA1 ASN 57 HD21 -0.01 -0.00 -0.06 -0.04 7.03 6.92 1ulqA1 ASN 57 HD22 -0.02 0.08 -0.07 -0.04 7.74 7.69 1ulqA1 GLN 58 H -0.02 0.27 -0.05 -0.55 8.47 8.13 1ulqA1 GLN 58 HA -0.01 0.16 0.65 -0.75 4.36 4.41 1ulqA1 GLN 58 HB2 -0.02 0.03 0.11 -0.04 2.15 2.24 1ulqA1 GLN 58 HB3 -0.01 0.10 0.16 -0.04 2.02 2.22 1ulqA1 GLN 58 HG2 -0.02 -0.02 -0.16 -0.04 2.40 2.16 1ulqA1 GLN 58 HG3 -0.02 -0.02 -0.20 -0.04 2.39 2.11 1ulqA1 GLN 58 HE21 -0.01 0.08 -0.09 -0.04 6.97 6.91 1ulqA1 GLN 58 HE22 -0.02 0.15 -0.04 -0.04 7.69 7.74 1ulqA1 ALA 59 H -0.00 0.12 -0.54 -0.55 8.40 7.43 1ulqA1 ALA 59 HA 0.00 0.22 0.66 -0.75 4.34 4.47 1ulqA1 ALA 59 HB3 0.03 0.02 -0.03 -0.04 1.41 1.38 1ulqA1 GLY 60 H -0.00 -0.02 -0.16 -0.55 8.43 7.71 1ulqA1 GLY 60 HA2 0.01 0.34 0.87 -0.51 4.01 4.72 1ulqA1 GLY 60 HA3 -0.01 0.04 0.42 -0.51 4.01 3.96 1ulqA1 GLU 61 H -0.01 0.24 0.15 -0.55 8.60 8.44 1ulqA1 GLU 61 HA -0.01 0.19 0.42 -0.75 4.29 4.14 1ulqA1 GLU 61 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 1ulqA1 GLU 61 HB3 -0.01 -0.03 0.14 -0.04 1.99 2.05 1ulqA1 GLU 61 HG2 -0.00 0.07 0.08 -0.04 2.34 2.44 1ulqA1 GLU 61 HG3 -0.01 0.00 0.11 -0.04 2.34 2.40 1ulqA1 ASP 62 H -0.01 -0.09 -0.93 -0.55 8.40 6.82 1ulqA1 ASP 62 HA -0.02 0.19 0.68 -0.75 4.63 4.72 1ulqA1 ASP 62 HB2 -0.02 -0.02 0.07 -0.04 2.71 2.71 1ulqA1 ASP 62 HB3 -0.02 -0.08 -0.07 -0.04 2.70 2.49 1ulqA1 ASN 63 H -0.01 0.43 -0.35 -0.55 8.53 8.06 1ulqA1 ASN 63 HA -0.01 0.18 0.53 -0.75 4.76 4.71 1ulqA1 ASN 63 HB2 -0.01 -0.05 0.09 -0.04 2.88 2.88 1ulqA1 ASN 63 HB3 -0.00 0.14 -0.11 -0.04 2.79 2.77 1ulqA1 ASN 63 HD21 -0.00 -0.05 -0.08 -0.04 7.03 6.85 1ulqA1 ASN 63 HD22 -0.00 0.30 -0.02 -0.04 7.74 7.98 1ulqA1 ARG 64 H -0.01 0.15 0.15 -0.55 8.46 8.20 1ulqA1 ARG 64 HA -0.01 -0.02 0.36 -0.75 4.34 3.92 1ulqA1 ARG 64 HB2 -0.01 0.14 -0.12 -0.04 1.90 1.87 1ulqA1 ARG 64 HB3 -0.01 0.03 0.14 -0.04 1.80 1.92 1ulqA1 ARG 64 HG2 -0.01 -0.02 0.06 -0.04 1.67 1.65 1ulqA1 ARG 64 HG3 -0.01 0.00 -0.13 -0.04 1.67 1.49 1ulqA1 ARG 64 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 1ulqA1 ARG 64 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.17 1ulqA1 ASN 65 H -0.01 0.05 -0.05 -0.55 8.53 7.97 1ulqA1 ASN 65 HA -0.01 -0.09 0.36 -0.75 4.76 4.26 1ulqA1 ASN 65 HB2 -0.01 0.01 -0.19 -0.04 2.88 2.65 1ulqA1 ASN 65 HB3 -0.02 0.35 0.25 -0.04 2.79 3.33 1ulqA1 ASN 65 HD21 -0.03 0.38 -0.07 -0.04 7.03 7.27 1ulqA1 ASN 65 HD22 -0.02 0.09 0.03 -0.04 7.74 7.80 1ulqA1 VAL 66 H -0.02 0.14 -0.03 -0.55 8.24 7.78 1ulqA1 VAL 66 HA -0.03 0.18 0.18 -0.75 4.13 3.70 1ulqA1 VAL 66 HB -0.02 0.00 -0.18 -0.04 2.12 1.88 1ulqA1 VAL 66 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.79 1ulqA1 VAL 66 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.92 1ulqA1 ALA 67 H -0.03 0.02 -0.38 -0.55 8.40 7.47 1ulqA1 ALA 67 HA -0.07 0.07 0.18 -0.75 4.34 3.77 1ulqA1 ALA 67 HB3 -0.05 0.03 -0.18 -0.04 1.41 1.16 1ulqA1 ARG 68 H -0.05 0.08 -0.34 -0.55 8.46 7.59 1ulqA1 ARG 68 HA -0.09 0.12 0.24 -0.75 4.34 3.87 1ulqA1 ARG 68 HB2 -0.05 -0.01 0.02 -0.04 1.90 1.82 1ulqA1 ARG 68 HB3 -0.04 0.14 0.07 -0.04 1.80 1.93 1ulqA1 ARG 68 HG2 -0.03 -0.01 -0.03 -0.04 1.67 1.56 1ulqA1 ARG 68 HG3 -0.04 0.00 -0.25 -0.04 1.67 1.34 1ulqA1 ARG 68 HD2 -0.06 0.00 -0.01 -0.04 3.22 3.11 1ulqA1 ARG 68 HD3 -0.05 -0.03 -0.01 -0.04 3.22 3.09 1ulqA1 MET 69 H -0.04 0.33 -0.25 -0.55 8.47 7.96 1ulqA1 MET 69 HA -0.03 0.05 0.35 -0.75 4.52 4.13 1ulqA1 MET 69 HB2 -0.03 -0.05 0.05 -0.04 2.15 2.08 1ulqA1 MET 69 HB3 -0.03 -0.05 -0.04 -0.04 2.03 1.87 1ulqA1 MET 69 HG2 -0.03 0.28 -0.01 -0.04 2.63 2.83 1ulqA1 MET 69 HG3 -0.02 0.03 -0.20 -0.04 2.56 2.32 1ulqA1 MET 69 HE3 -0.01 0.05 -0.01 -0.04 2.10 2.08 1ulqA1 ALA 70 H -0.06 0.87 -0.11 -0.55 8.40 8.55 1ulqA1 ALA 70 HA -0.06 0.03 0.34 -0.75 4.34 3.90 1ulqA1 ALA 70 HB3 -0.08 -0.03 -0.07 -0.04 1.41 1.19 1ulqA1 LEU 71 H -0.16 0.64 -0.16 -0.55 8.37 8.15 1ulqA1 LEU 71 HA -0.42 -0.00 0.26 -0.75 4.35 3.44 1ulqA1 LEU 71 HB2 -0.65 -0.02 -0.08 -0.04 1.64 0.85 1ulqA1 LEU 71 HB3 -0.40 -0.04 -0.02 -0.04 1.64 1.14 1ulqA1 LEU 71 HG -0.13 0.10 0.06 -0.04 1.64 1.63 1ulqA1 LEU 71 HD13 -0.04 0.03 -0.34 -0.04 0.93 0.53 1ulqA1 LEU 71 HD23 -0.17 -0.04 -0.35 -0.04 0.89 0.29 1ulqA1 LEU 72 H -0.07 0.47 -0.28 -0.55 8.37 7.95 1ulqA1 LEU 72 HA 0.03 0.15 0.30 -0.75 4.35 4.08 1ulqA1 LEU 72 HB2 -0.02 0.06 0.10 -0.04 1.64 1.74 1ulqA1 LEU 72 HB3 -0.00 -0.07 -0.03 -0.04 1.64 1.49 1ulqA1 LEU 72 HG -0.03 0.22 0.03 -0.04 1.64 1.81 1ulqA1 LEU 72 HD13 -0.02 -0.04 -0.06 -0.04 0.93 0.77 1ulqA1 LEU 72 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 1ulqA1 LEU 73 H -0.03 0.52 -0.17 -0.55 8.37 8.14 1ulqA1 LEU 73 HA -0.01 -0.01 0.39 -0.75 4.35 3.96 1ulqA1 LEU 73 HB2 -0.04 0.13 0.10 -0.04 1.64 1.79 1ulqA1 LEU 73 HB3 -0.04 -0.09 -0.00 -0.04 1.64 1.46 1ulqA1 LEU 73 HG -0.03 0.11 0.04 -0.04 1.64 1.72 1ulqA1 LEU 73 HD13 -0.03 -0.05 -0.31 -0.04 0.93 0.49 1ulqA1 LEU 73 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.77 1ulqA1 ALA 74 H 0.01 0.43 -0.43 -0.55 8.40 7.87 1ulqA1 ALA 74 HA 0.01 0.05 0.50 -0.75 4.34 4.14 1ulqA1 ALA 74 HB3 0.11 -0.03 0.10 -0.04 1.41 1.55 1ulqA1 GLY 75 H 0.07 0.44 -0.65 -0.55 8.43 7.74 1ulqA1 GLY 75 HA2 0.04 -0.00 0.26 -0.51 4.01 3.80 1ulqA1 GLY 75 HA3 0.03 0.02 0.40 -0.51 4.01 3.95 1ulqA1 PHE 76 H 0.42 0.35 -0.30 -0.55 8.34 8.26 1ulqA1 PHE 76 HA -0.03 -0.02 0.38 -0.75 4.62 4.19 1ulqA1 PHE 76 HB2 -0.04 0.03 -0.19 -0.04 3.15 2.91 1ulqA1 PHE 76 HB3 -0.04 0.07 -0.12 -0.04 3.06 2.92 1ulqA1 PHE 76 HD2 -0.04 0.07 -0.14 -0.04 7.28 7.13 1ulqA1 PHE 76 HE2 -0.04 -0.01 -0.16 -0.04 7.38 7.13 1ulqA1 PHE 76 HZ -0.03 0.04 -0.07 -0.04 7.32 7.23 1ulqA1 PRO 77 HA 0.02 0.09 0.46 -0.51 4.44 4.50 1ulqA1 PRO 77 HB2 0.00 -0.07 0.04 -0.04 2.28 2.21 1ulqA1 PRO 77 HB3 -0.01 0.05 0.11 -0.04 2.02 2.12 1ulqA1 PRO 77 HG2 0.02 -0.00 -0.01 -0.04 2.03 2.00 1ulqA1 PRO 77 HG3 -0.03 -0.02 0.02 -0.04 2.03 1.96 1ulqA1 PRO 77 HD2 0.03 0.14 -0.01 -0.04 3.68 3.80 1ulqA1 PRO 77 HD3 -0.10 0.09 0.11 -0.04 3.65 3.71 1ulqA1 VAL 78 H 0.01 0.10 0.12 -0.55 8.24 7.93 1ulqA1 VAL 78 HA 0.01 0.15 0.27 -0.75 4.13 3.81 1ulqA1 VAL 78 HB 0.00 -0.05 0.12 -0.04 2.12 2.15 1ulqA1 VAL 78 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.76 1ulqA1 VAL 78 HG23 -0.00 0.01 0.03 -0.04 0.95 0.95 1ulqA1 GLU 79 H 0.00 -0.02 -0.45 -0.55 8.60 7.59 1ulqA1 GLU 79 HA -0.01 0.07 0.45 -0.75 4.29 4.04 1ulqA1 GLU 79 HB2 -0.01 -0.01 0.01 -0.04 2.09 2.04 1ulqA1 GLU 79 HB3 -0.02 0.06 -0.02 -0.04 1.99 1.96 1ulqA1 GLU 79 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.30 1ulqA1 GLU 79 HG3 -0.01 0.00 -0.01 -0.04 2.34 2.29 1ulqA1 VAL 80 H 0.02 0.27 -0.24 -0.55 8.24 7.74 1ulqA1 VAL 80 HA -0.04 0.13 0.31 -0.75 4.13 3.77 1ulqA1 VAL 80 HB 0.03 -0.04 -0.10 -0.04 2.12 1.97 1ulqA1 VAL 80 HG13 -0.01 0.05 -0.33 -0.04 0.97 0.64 1ulqA1 VAL 80 HG23 0.16 0.06 -0.04 -0.04 0.95 1.09 1ulqA1 ALA 81 H -0.11 0.36 0.22 -0.55 8.40 8.33 1ulqA1 ALA 81 HA -0.07 0.15 0.59 -0.75 4.34 4.25 1ulqA1 ALA 81 HB3 -0.10 -0.01 0.18 -0.04 1.41 1.44 1ulqA1 GLY 82 H -0.09 0.30 0.21 -0.55 8.43 8.30 1ulqA1 GLY 82 HA2 -0.18 0.06 0.66 -0.51 4.01 4.04 1ulqA1 GLY 82 HA3 -0.12 0.01 0.18 -0.51 4.01 3.57 1ulqA1 CYS 83 H -0.08 0.82 0.40 -0.55 8.50 9.09 1ulqA1 CYS 83 HA 0.01 0.08 0.73 -0.75 4.58 4.64 1ulqA1 CYS 83 HB2 0.03 0.13 -0.10 -0.04 2.97 2.99 1ulqA1 CYS 83 HB3 0.10 0.00 -0.05 -0.04 2.97 2.99 1ulqA1 THR 84 H 0.03 0.20 0.17 -0.55 8.28 8.13 1ulqA1 THR 84 HA 0.04 0.33 1.20 -0.75 4.39 5.21 1ulqA1 THR 84 HB 0.00 -0.02 0.22 -0.04 4.32 4.48 1ulqA1 THR 84 HG23 -0.00 0.04 -0.16 -0.04 1.22 1.06 1ulqA1 VAL 85 H 0.04 0.45 0.26 -0.55 8.24 8.44 1ulqA1 VAL 85 HA -0.01 0.15 0.65 -0.75 4.13 4.17 1ulqA1 VAL 85 HB -0.06 -0.02 -0.07 -0.04 2.12 1.94 1ulqA1 VAL 85 HG13 -0.06 0.03 -0.12 -0.04 0.97 0.78 1ulqA1 VAL 85 HG23 -0.02 -0.03 -0.26 -0.04 0.95 0.59 1ulqA1 ASN 86 H -0.02 0.26 0.07 -0.55 8.53 8.29 1ulqA1 ASN 86 HA -0.02 -0.03 0.85 -0.75 4.76 4.80 1ulqA1 ASN 86 HB2 -0.02 0.20 -0.04 -0.04 2.88 2.98 1ulqA1 ASN 86 HB3 -0.02 0.05 0.12 -0.04 2.79 2.89 1ulqA1 ASN 86 HD21 -0.05 0.01 0.02 -0.04 7.03 6.97 1ulqA1 ASN 86 HD22 -0.03 0.05 0.06 -0.04 7.74 7.77 1ulqA1 ARG 87 H -0.03 0.12 -0.11 -0.55 8.46 7.88 1ulqA1 ARG 87 HA -0.03 0.29 0.70 -0.75 4.34 4.55 1ulqA1 ARG 87 HB2 -0.03 0.06 -0.17 -0.04 1.90 1.72 1ulqA1 ARG 87 HB3 -0.02 -0.09 -0.18 -0.04 1.80 1.46 1ulqA1 ARG 87 HG2 -0.02 -0.08 -0.04 -0.04 1.67 1.49 1ulqA1 ARG 87 HG3 -0.02 0.12 -0.03 -0.04 1.67 1.70 1ulqA1 ARG 87 HD2 -0.01 -0.07 -0.14 -0.04 3.22 2.95 1ulqA1 ARG 87 HD3 -0.01 0.04 -0.11 -0.04 3.22 3.10 1ulqA1 LEU 88 H -0.04 0.22 -0.25 -0.55 8.37 7.76 1ulqA1 LEU 88 HA -0.05 0.10 0.30 -0.75 4.35 3.94 1ulqA1 LEU 88 HB2 -0.05 0.13 -0.17 -0.04 1.64 1.51 1ulqA1 LEU 88 HB3 -0.06 -0.21 0.25 -0.04 1.64 1.58 1ulqA1 LEU 88 HG -0.08 0.04 -0.05 -0.04 1.64 1.51 1ulqA1 LEU 88 HD13 -0.13 0.01 -0.09 -0.04 0.93 0.69 1ulqA1 LEU 88 HD23 -0.12 0.01 0.05 -0.04 0.89 0.79 1ulqA1 CYS 89 H -0.02 0.09 0.22 -0.55 8.50 8.24 1ulqA1 CYS 89 HA 0.04 -0.00 0.32 -0.75 4.58 4.18 1ulqA1 CYS 89 HB2 0.06 0.19 0.24 -0.04 2.97 3.41 1ulqA1 CYS 89 HB3 0.21 0.05 0.11 -0.04 2.97 3.30 1ulqA1 GLY 90 H 0.01 0.36 -0.37 -0.55 8.43 7.88 1ulqA1 GLY 90 HA2 0.03 0.11 0.56 -0.51 4.01 4.20 1ulqA1 GLY 90 HA3 0.01 0.08 0.17 -0.51 4.01 3.77 1ulqA1 SER 91 H 0.00 0.76 -0.49 -0.55 8.46 8.18 1ulqA1 SER 91 HA -0.02 0.01 0.22 -0.75 4.49 3.95 1ulqA1 SER 91 HB2 -0.01 0.08 -0.01 -0.04 3.95 3.96 1ulqA1 SER 91 HB3 -0.01 0.12 0.03 -0.04 3.93 4.03 1ulqA1 GLY 92 H 0.01 0.15 -0.29 -0.55 8.43 7.76 1ulqA1 GLY 92 HA2 0.01 0.22 0.36 -0.51 4.01 4.09 1ulqA1 GLY 92 HA3 0.02 -0.24 0.20 -0.51 4.01 3.48 1ulqA1 LEU 93 H 0.01 0.17 -0.33 -0.55 8.37 7.67 1ulqA1 LEU 93 HA -0.00 0.14 0.29 -0.75 4.35 4.02 1ulqA1 LEU 93 HB2 0.01 -0.10 -0.03 -0.04 1.64 1.49 1ulqA1 LEU 93 HB3 0.00 0.07 -0.12 -0.04 1.64 1.55 1ulqA1 LEU 93 HG 0.00 0.02 -0.14 -0.04 1.64 1.48 1ulqA1 LEU 93 HD13 0.01 0.03 -0.16 -0.04 0.93 0.77 1ulqA1 LEU 93 HD23 0.03 0.02 -0.22 -0.04 0.89 0.68 1ulqA1 GLU 94 H -0.02 0.42 -0.17 -0.55 8.60 8.28 1ulqA1 GLU 94 HA -0.06 0.05 0.27 -0.75 4.29 3.79 1ulqA1 GLU 94 HB2 -0.04 0.01 -0.04 -0.04 2.09 1.99 1ulqA1 GLU 94 HB3 -0.05 0.05 -0.01 -0.04 1.99 1.94 1ulqA1 GLU 94 HG2 -0.06 -0.06 -0.15 -0.04 2.34 2.03 1ulqA1 GLU 94 HG3 -0.11 0.01 -0.21 -0.04 2.34 1.99 1ulqA1 ALA 95 H -0.04 0.39 -0.58 -0.55 8.40 7.63 1ulqA1 ALA 95 HA -0.11 -0.00 0.32 -0.75 4.34 3.78 1ulqA1 ALA 95 HB3 0.02 0.04 -0.00 -0.04 1.41 1.43 1ulqA1 VAL 96 H -0.03 0.30 -0.22 -0.55 8.24 7.74 1ulqA1 VAL 96 HA -0.03 0.05 0.44 -0.75 4.13 3.85 1ulqA1 VAL 96 HB -0.04 0.07 0.06 -0.04 2.12 2.17 1ulqA1 VAL 96 HG13 -0.04 0.01 -0.16 -0.04 0.97 0.73 1ulqA1 VAL 96 HG23 0.00 0.04 -0.03 -0.04 0.95 0.91 1ulqA1 ALA 97 H -0.09 0.56 -0.14 -0.55 8.40 8.18 1ulqA1 ALA 97 HA -0.18 0.04 0.29 -0.75 4.34 3.74 1ulqA1 ALA 97 HB3 -0.09 0.02 0.00 -0.04 1.41 1.30 1ulqA1 GLN 98 H -0.23 0.60 -0.26 -0.55 8.47 8.04 1ulqA1 GLN 98 HA -0.30 -0.01 0.26 -0.75 4.36 3.56 1ulqA1 GLN 98 HB2 -0.49 0.18 0.14 -0.04 2.15 1.93 1ulqA1 GLN 98 HB3 -1.39 0.03 -0.09 -0.04 2.02 0.53 1ulqA1 GLN 98 HG2 -0.90 -0.07 -0.07 -0.04 2.40 1.32 1ulqA1 GLN 98 HG3 -0.60 0.01 -0.03 -0.04 2.39 1.72 1ulqA1 GLN 98 HE21 -0.13 -0.02 -0.08 -0.04 6.97 6.70 1ulqA1 GLN 98 HE22 -0.20 0.02 -0.06 -0.04 7.69 7.42 1ulqA1 ALA 99 H -0.14 0.40 -0.36 -0.55 8.40 7.75 1ulqA1 ALA 99 HA 0.03 -0.01 0.35 -0.75 4.34 3.95 1ulqA1 ALA 99 HB3 0.06 0.03 -0.05 -0.04 1.41 1.41 1ulqA1 ALA 100 H -0.31 0.66 -0.10 -0.55 8.40 8.11 1ulqA1 ALA 100 HA -0.57 -0.01 0.34 -0.75 4.34 3.35 1ulqA1 ALA 100 HB3 -0.79 0.03 0.04 -0.04 1.41 0.65 1ulqA1 ARG 101 H -0.47 0.68 -0.10 -0.55 8.46 8.01 1ulqA1 ARG 101 HA -0.14 0.03 0.32 -0.75 4.34 3.80 1ulqA1 ARG 101 HB2 -0.16 0.09 0.00 -0.04 1.90 1.80 1ulqA1 ARG 101 HB3 0.01 -0.03 -0.02 -0.04 1.80 1.71 1ulqA1 ARG 101 HG2 0.10 -0.01 -0.02 -0.04 1.67 1.71 1ulqA1 ARG 101 HG3 -0.16 0.11 -0.06 -0.04 1.67 1.52 1ulqA1 ARG 101 HD2 -0.03 -0.02 -0.08 -0.04 3.22 3.05 1ulqA1 ARG 101 HD3 0.09 0.01 -0.04 -0.04 3.22 3.24 1ulqA1 ALA 102 H -0.35 0.38 -0.54 -0.55 8.40 7.34 1ulqA1 ALA 102 HA -0.10 0.05 0.50 -0.75 4.34 4.04 1ulqA1 ALA 102 HB3 -0.51 0.03 0.05 -0.04 1.41 0.94 1ulqA1 ILE 103 H -0.48 0.47 -0.05 -0.55 8.25 7.64 1ulqA1 ILE 103 HA -0.06 0.12 0.38 -0.75 4.18 3.86 1ulqA1 ILE 103 HB -0.31 0.11 0.09 -0.04 1.89 1.75 1ulqA1 ILE 103 HG12 0.02 -0.02 -0.24 -0.04 1.49 1.20 1ulqA1 ILE 103 HG13 -0.46 0.07 -0.09 -0.04 1.21 0.69 1ulqA1 ILE 103 HG23 0.01 0.00 -0.17 -0.04 0.93 0.73 1ulqA1 ILE 103 HD13 -0.07 -0.00 -0.35 -0.04 0.88 0.41 1ulqA1 TRP 104 H -0.12 0.55 -0.15 -0.55 7.97 7.70 1ulqA1 TRP 104 HA -0.03 0.04 0.39 -0.75 4.62 4.27 1ulqA1 TRP 104 HB2 -0.04 0.06 0.04 -0.04 3.23 3.26 1ulqA1 TRP 104 HB3 -0.02 -0.02 -0.01 -0.04 3.23 3.14 1ulqA1 TRP 104 HD1 -0.02 -0.04 -0.14 -0.04 7.22 6.98 1ulqA1 TRP 104 HE1 0.04 -0.07 0.07 -0.04 10.20 10.20 1ulqA1 TRP 104 HE3 -0.02 -0.01 -0.06 -0.04 7.59 7.46 1ulqA1 TRP 104 HZ2 0.03 0.32 -0.12 -0.04 7.44 7.62 1ulqA1 TRP 104 HZ3 -0.01 -0.07 -0.06 -0.04 7.13 6.94 1ulqA1 TRP 104 HH2 0.00 -0.10 -0.24 -0.04 7.19 6.81 1ulqA1 ALA 105 H 0.10 0.25 -0.50 -0.55 8.40 7.71 1ulqA1 ALA 105 HA 0.09 0.03 0.49 -0.75 4.34 4.20 1ulqA1 ALA 105 HB3 0.06 -0.00 0.12 -0.04 1.41 1.54 1ulqA1 GLY 106 H 0.08 0.32 -0.73 -0.55 8.43 7.56 1ulqA1 GLY 106 HA2 0.06 0.08 0.27 -0.51 4.01 3.91 1ulqA1 GLY 106 HA3 0.05 -0.01 0.38 -0.51 4.01 3.93 1ulqA1 GLU 107 H 0.07 0.31 -0.08 -0.55 8.60 8.35 1ulqA1 GLU 107 HA 0.07 0.12 0.68 -0.75 4.29 4.41 1ulqA1 GLU 107 HB2 0.21 -0.24 0.16 -0.04 2.09 2.17 1ulqA1 GLU 107 HB3 0.11 -0.03 0.05 -0.04 1.99 2.08 1ulqA1 GLU 107 HG2 0.06 0.11 -0.23 -0.04 2.34 2.24 1ulqA1 GLU 107 HG3 0.06 0.13 -0.02 -0.04 2.34 2.47 1ulqA1 GLY 108 H 0.37 0.02 0.01 -0.55 8.43 8.29 1ulqA1 GLY 108 HA2 0.05 0.20 0.59 -0.51 4.01 4.34 1ulqA1 GLY 108 HA3 0.02 -0.03 0.32 -0.51 4.01 3.81 1ulqA1 LYS 109 H -0.03 0.12 0.22 -0.55 8.42 8.18 1ulqA1 LYS 109 HA 0.05 0.20 0.97 -0.75 4.32 4.78 1ulqA1 LYS 109 HB2 0.06 0.08 0.09 -0.04 1.87 2.06 1ulqA1 LYS 109 HB3 0.10 -0.09 0.15 -0.04 1.79 1.91 1ulqA1 LYS 109 HG2 0.09 0.09 -0.13 -0.04 1.46 1.47 1ulqA1 LYS 109 HG3 0.09 0.05 -0.11 -0.04 1.46 1.44 1ulqA1 LYS 109 HD2 0.22 0.04 -0.01 -0.04 1.69 1.90 1ulqA1 LYS 109 HD3 0.24 -0.11 0.00 -0.04 1.68 1.77 1ulqA1 LYS 109 HE2 0.07 0.05 -0.04 -0.04 2.99 3.03 1ulqA1 LYS 109 HE3 0.07 -0.03 -0.04 -0.04 2.99 2.95 1ulqA1 VAL 110 H -0.17 0.03 0.20 -0.55 8.24 7.75 1ulqA1 VAL 110 HA -0.18 0.30 1.13 -0.75 4.13 4.63 1ulqA1 VAL 110 HB -0.24 0.18 0.15 -0.04 2.12 2.16 1ulqA1 VAL 110 HG13 -0.16 -0.00 -0.21 -0.04 0.97 0.56 1ulqA1 VAL 110 HG23 -0.79 -0.02 -0.21 -0.04 0.95 -0.11 1ulqA1 TYR 111 H 0.09 0.93 0.38 -0.55 8.29 9.14 1ulqA1 TYR 111 HA -0.07 0.12 1.05 -0.75 4.56 4.90 1ulqA1 TYR 111 HB2 -0.05 0.02 -0.03 -0.04 3.06 2.96 1ulqA1 TYR 111 HB3 -0.02 -0.01 0.03 -0.04 2.98 2.94 1ulqA1 TYR 111 HD2 -0.09 -0.01 -0.31 -0.04 7.15 6.70 1ulqA1 TYR 111 HE2 -0.05 0.00 -0.20 -0.04 6.85 6.57 1ulqA1 ILE 112 H 0.04 0.45 0.38 -0.55 8.25 8.57 1ulqA1 ILE 112 HA 0.05 0.30 1.21 -0.75 4.18 4.98 1ulqA1 ILE 112 HB -0.04 -0.05 0.17 -0.04 1.89 1.93 1ulqA1 ILE 112 HG12 0.05 0.06 -0.09 -0.04 1.49 1.47 1ulqA1 ILE 112 HG13 0.03 -0.05 -0.28 -0.04 1.21 0.88 1ulqA1 ILE 112 HG23 0.00 0.00 -0.25 -0.04 0.93 0.64 1ulqA1 ILE 112 HD13 0.08 0.01 -0.10 -0.04 0.88 0.82 1ulqA1 GLY 113 H 0.05 0.72 0.36 -0.55 8.43 9.02 1ulqA1 GLY 113 HA2 0.11 0.16 0.92 -0.51 4.01 4.69 1ulqA1 GLY 113 HA3 0.04 -0.06 0.20 -0.51 4.01 3.68 1ulqA1 SER 114 H 0.05 0.48 0.29 -0.55 8.46 8.74 1ulqA1 SER 114 HA 0.02 0.11 0.84 -0.75 4.49 4.71 1ulqA1 SER 114 HB2 0.01 0.18 0.37 -0.04 3.95 4.47 1ulqA1 SER 114 HB3 0.01 -0.02 -0.08 -0.04 3.93 3.80 1ulqA1 GLY 115 H 0.01 0.77 0.49 -0.55 8.43 9.15 1ulqA1 GLY 115 HA2 0.00 0.03 0.75 -0.51 4.01 4.28 1ulqA1 GLY 115 HA3 0.01 0.06 0.44 -0.51 4.01 4.00 1ulqA1 VAL 116 H -0.00 0.67 0.22 -0.55 8.24 8.57 1ulqA1 VAL 116 HA 0.00 0.24 0.80 -0.75 4.13 4.41 1ulqA1 VAL 116 HB -0.00 0.09 -0.05 -0.04 2.12 2.11 1ulqA1 VAL 116 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.75 1ulqA1 VAL 116 HG23 -0.00 0.05 -0.04 -0.04 0.95 0.91 1ulqA1 GLU 117 H -0.01 0.62 0.23 -0.55 8.60 8.89 1ulqA1 GLU 117 HA -0.02 0.04 0.59 -0.75 4.29 4.15 1ulqA1 GLU 117 HB2 -0.03 -0.08 -0.28 -0.04 2.09 1.66 1ulqA1 GLU 117 HB3 -0.03 0.04 -0.08 -0.04 1.99 1.88 1ulqA1 GLU 117 HG2 -0.07 -0.05 -0.15 -0.04 2.34 2.03 1ulqA1 GLU 117 HG3 -0.04 0.09 -0.13 -0.04 2.34 2.22 1ulqA1 SER 118 H -0.03 0.24 0.06 -0.55 8.46 8.19 1ulqA1 SER 118 HA -0.04 0.16 1.01 -0.75 4.49 4.87 1ulqA1 SER 118 HB2 -0.03 0.06 0.07 -0.04 3.95 4.02 1ulqA1 SER 118 HB3 -0.03 -0.02 0.25 -0.04 3.93 4.08 1ulqA1 MET 119 H -0.04 0.46 0.00 -0.55 8.47 8.34 1ulqA1 MET 119 HA -0.02 0.12 0.58 -0.75 4.52 4.45 1ulqA1 MET 119 HB2 0.03 0.01 -0.01 -0.04 2.15 2.14 1ulqA1 MET 119 HB3 0.07 0.08 0.14 -0.04 2.03 2.27 1ulqA1 MET 119 HG2 -0.03 -0.01 0.05 -0.04 2.63 2.60 1ulqA1 MET 119 HG3 -0.03 0.08 0.06 -0.04 2.56 2.63 1ulqA1 MET 119 HE3 -0.04 0.02 0.14 -0.04 2.10 2.18 1ulqA1 SER 120 H -0.13 0.03 -0.26 -0.55 8.46 7.54 1ulqA1 SER 120 HA -0.74 0.09 0.48 -0.75 4.49 3.56 1ulqA1 SER 120 HB2 -0.15 0.10 0.07 -0.04 3.95 3.92 1ulqA1 SER 120 HB3 -0.25 0.14 0.07 -0.04 3.93 3.85 1ulqA1 ARG 121 H -0.09 0.01 -0.22 -0.55 8.46 7.61 1ulqA1 ARG 121 HA -0.07 0.26 0.69 -0.75 4.34 4.47 1ulqA1 ARG 121 HB2 -0.05 -0.07 0.07 -0.04 1.90 1.80 1ulqA1 ARG 121 HB3 -0.04 -0.03 0.15 -0.04 1.80 1.85 1ulqA1 ARG 121 HG2 -0.05 0.09 -0.06 -0.04 1.67 1.60 1ulqA1 ARG 121 HG3 -0.07 -0.12 -0.04 -0.04 1.67 1.41 1ulqA1 ARG 121 HD2 -0.03 0.10 -0.16 -0.04 3.22 3.08 1ulqA1 ARG 121 HD3 -0.02 -0.14 -0.04 -0.04 3.22 2.98 1ulqA1 ALA 122 H -0.06 0.13 -0.51 -0.55 8.40 7.41 1ulqA1 ALA 122 HA -0.04 -0.05 0.40 -0.75 4.34 3.89 1ulqA1 ALA 122 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.28 1ulqA1 PRO 123 HA -0.13 0.14 0.45 -0.51 4.44 4.39 1ulqA1 PRO 123 HB2 0.05 0.16 0.10 -0.04 2.28 2.54 1ulqA1 PRO 123 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 1ulqA1 PRO 123 HG2 0.02 0.00 -0.24 -0.04 2.03 1.77 1ulqA1 PRO 123 HG3 0.01 0.08 -0.44 -0.04 2.03 1.65 1ulqA1 PRO 123 HD2 -0.02 -0.06 0.16 -0.04 3.68 3.72 1ulqA1 PRO 123 HD3 -0.02 0.13 0.27 -0.04 3.65 3.99 1ulqA1 TYR 124 H 0.13 0.16 0.18 -0.55 8.29 8.21 1ulqA1 TYR 124 HA 0.07 0.26 0.87 -0.75 4.56 5.01 1ulqA1 TYR 124 HB2 0.04 -0.02 0.06 -0.04 3.06 3.09 1ulqA1 TYR 124 HB3 0.03 -0.01 -0.13 -0.04 2.98 2.84 1ulqA1 TYR 124 HD2 0.03 0.02 -0.22 -0.04 7.15 6.94 1ulqA1 TYR 124 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.79 1ulqA1 ALA 125 H 0.28 0.56 0.25 -0.55 8.40 8.95 1ulqA1 ALA 125 HA 0.23 0.20 0.99 -0.75 4.34 5.01 1ulqA1 ALA 125 HB3 0.45 -0.01 -0.00 -0.04 1.41 1.80 1ulqA1 VAL 126 H 0.20 0.24 0.16 -0.55 8.24 8.29 1ulqA1 VAL 126 HA 0.11 0.27 1.14 -0.75 4.13 4.90 1ulqA1 VAL 126 HB 0.08 -0.00 0.10 -0.04 2.12 2.26 1ulqA1 VAL 126 HG13 0.03 0.08 -0.06 -0.04 0.97 0.98 1ulqA1 VAL 126 HG23 0.03 -0.02 -0.15 -0.04 0.95 0.78 1ulqA1 PRO 127 HA 0.32 0.02 0.42 -0.51 4.44 4.69 1ulqA1 PRO 127 HB2 0.14 0.04 -0.02 -0.04 2.28 2.39 1ulqA1 PRO 127 HB3 0.27 0.03 0.12 -0.04 2.02 2.39 1ulqA1 PRO 127 HG2 0.13 -0.02 0.14 -0.04 2.03 2.24 1ulqA1 PRO 127 HG3 0.45 -0.01 0.10 -0.04 2.03 2.52 1ulqA1 PRO 127 HD2 0.05 0.07 0.25 -0.04 3.68 4.01 1ulqA1 PRO 127 HD3 0.06 0.28 0.41 -0.04 3.65 4.36 1ulqA1 LYS 128 H 0.10 0.08 0.18 -0.55 8.42 8.23 1ulqA1 LYS 128 HA 0.04 0.20 0.82 -0.75 4.32 4.63 1ulqA1 LYS 128 HB2 0.03 -0.09 0.14 -0.04 1.87 1.92 1ulqA1 LYS 128 HB3 0.03 0.04 0.03 -0.04 1.79 1.85 1ulqA1 LYS 128 HG2 0.01 0.09 0.06 -0.04 1.46 1.59 1ulqA1 LYS 128 HG3 0.02 0.01 0.09 -0.04 1.46 1.54 1ulqA1 LYS 128 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 1ulqA1 LYS 128 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 1ulqA1 LYS 128 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 1ulqA1 LYS 128 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1ulqA1 PRO 129 HA 0.02 -0.03 0.47 -0.51 4.44 4.40 1ulqA1 PRO 129 HB2 -0.01 0.07 0.06 -0.04 2.28 2.36 1ulqA1 PRO 129 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 1ulqA1 PRO 129 HG2 -0.02 0.05 0.10 -0.04 2.03 2.12 1ulqA1 PRO 129 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 1ulqA1 PRO 129 HD2 0.00 0.08 0.23 -0.04 3.68 3.96 1ulqA1 PRO 129 HD3 0.02 0.23 0.28 -0.04 3.65 4.14 1ulqA1 GLU 130 H 0.02 0.01 0.23 -0.55 8.60 8.31 1ulqA1 GLU 130 HA 0.02 0.22 0.87 -0.75 4.29 4.64 1ulqA1 GLU 130 HB2 0.03 -0.05 0.09 -0.04 2.09 2.11 1ulqA1 GLU 130 HB3 0.02 -0.02 0.07 -0.04 1.99 2.03 1ulqA1 GLU 130 HG2 0.03 0.03 0.00 -0.04 2.34 2.36 1ulqA1 GLU 130 HG3 0.04 0.09 -0.06 -0.04 2.34 2.37 1ulqA1 ARG 131 H 0.02 -0.01 0.11 -0.55 8.46 8.03 1ulqA1 ARG 131 HA 0.03 0.22 0.88 -0.75 4.34 4.71 1ulqA1 ARG 131 HB2 0.04 -0.05 -0.00 -0.04 1.90 1.85 1ulqA1 ARG 131 HB3 0.03 0.05 -0.05 -0.04 1.80 1.79 1ulqA1 ARG 131 HG2 0.03 -0.14 0.04 -0.04 1.67 1.56 1ulqA1 ARG 131 HG3 0.03 0.04 -0.23 -0.04 1.67 1.47 1ulqA1 ARG 131 HD2 0.03 0.02 -0.04 -0.04 3.22 3.18 1ulqA1 ARG 131 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 1ulqA1 GLY 132 H 0.06 0.09 0.07 -0.55 8.43 8.10 1ulqA1 GLY 132 HA2 0.01 0.08 0.30 -0.51 4.01 3.90 1ulqA1 GLY 132 HA3 0.14 -0.02 0.36 -0.51 4.01 3.98 1ulqA1 PHE 133 H 0.33 0.09 0.02 -0.55 8.34 8.22 1ulqA1 PHE 133 HA 0.01 0.22 0.88 -0.75 4.62 4.98 1ulqA1 PHE 133 HB2 0.00 -0.07 0.21 -0.04 3.15 3.26 1ulqA1 PHE 133 HB3 0.00 0.08 0.11 -0.04 3.06 3.21 1ulqA1 PHE 133 HD2 0.00 -0.06 -0.03 -0.04 7.28 7.16 1ulqA1 PHE 133 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 1ulqA1 PHE 133 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1ulqA1 PRO 134 HA 0.05 0.01 0.27 -0.51 4.44 4.26 1ulqA1 PRO 134 HB2 0.02 0.05 -0.07 -0.04 2.28 2.23 1ulqA1 PRO 134 HB3 0.02 -0.03 0.07 -0.04 2.02 2.04 1ulqA1 PRO 134 HG2 -0.01 0.03 0.04 -0.04 2.03 2.04 1ulqA1 PRO 134 HG3 0.00 0.04 -0.06 -0.04 2.03 1.97 1ulqA1 PRO 134 HD2 -0.02 0.05 0.10 -0.04 3.68 3.77 1ulqA1 PRO 134 HD3 -0.07 0.60 0.21 -0.04 3.65 4.34 1ulqA1 THR 135 H 0.03 0.29 0.15 -0.55 8.28 8.20 1ulqA1 THR 135 HA 0.03 0.06 0.50 -0.75 4.39 4.22 1ulqA1 THR 135 HB 0.03 -0.04 -0.06 -0.04 4.32 4.21 1ulqA1 THR 135 HG23 0.01 -0.03 -0.13 -0.04 1.22 1.03 1ulqA1 GLY 136 H 0.01 0.11 0.05 -0.55 8.43 8.05 1ulqA1 GLY 136 HA2 0.00 -0.04 0.38 -0.51 4.01 3.84 1ulqA1 GLY 136 HA3 0.00 0.24 0.89 -0.51 4.01 4.64 1ulqA1 ASN 137 H -0.01 0.07 0.14 -0.55 8.53 8.19 1ulqA1 ASN 137 HA -0.02 0.07 0.52 -0.75 4.76 4.56 1ulqA1 ASN 137 HB2 -0.03 -0.03 0.09 -0.04 2.88 2.88 1ulqA1 ASN 137 HB3 -0.04 0.10 0.06 -0.04 2.79 2.87 1ulqA1 ASN 137 HD21 -0.02 0.00 0.03 -0.04 7.03 7.00 1ulqA1 ASN 137 HD22 -0.03 0.02 0.03 -0.04 7.74 7.72 1ulqA1 LEU 138 H -0.05 0.13 0.20 -0.55 8.37 8.10 1ulqA1 LEU 138 HA -0.05 0.18 0.84 -0.75 4.35 4.56 1ulqA1 LEU 138 HB2 -0.05 -0.03 0.03 -0.04 1.64 1.55 1ulqA1 LEU 138 HB3 -0.05 0.03 0.08 -0.04 1.64 1.66 1ulqA1 LEU 138 HG -0.01 0.08 -0.33 -0.04 1.64 1.34 1ulqA1 LEU 138 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 1ulqA1 LEU 138 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 1ulqA1 VAL 139 H -0.18 0.19 0.19 -0.55 8.24 7.89 1ulqA1 VAL 139 HA -0.22 0.23 1.06 -0.75 4.13 4.44 1ulqA1 VAL 139 HB -0.78 -0.03 0.07 -0.04 2.12 1.34 1ulqA1 VAL 139 HG13 -0.46 0.00 -0.13 -0.04 0.97 0.33 1ulqA1 VAL 139 HG23 -0.17 0.02 -0.12 -0.04 0.95 0.63 1ulqA1 MET 140 H -0.24 0.20 0.09 -0.55 8.47 7.98 1ulqA1 MET 140 HA -0.13 0.27 0.84 -0.75 4.52 4.75 1ulqA1 MET 140 HB2 -0.27 -0.03 0.16 -0.04 2.15 1.98 1ulqA1 MET 140 HB3 -0.24 -0.01 -0.04 -0.04 2.03 1.70 1ulqA1 MET 140 HG2 -0.10 0.07 -0.14 -0.04 2.63 2.42 1ulqA1 MET 140 HG3 -0.17 -0.01 -0.10 -0.04 2.56 2.25 1ulqA1 MET 140 HE3 -0.50 -0.00 -0.02 -0.04 2.10 1.53 1ulqA1 TYR 141 H -0.07 0.58 0.18 -0.55 8.29 8.43 1ulqA1 TYR 141 HA 0.01 0.05 0.56 -0.75 4.56 4.43 1ulqA1 TYR 141 HB2 -0.11 0.01 0.15 -0.04 3.06 3.07 1ulqA1 TYR 141 HB3 -0.05 0.05 -0.05 -0.04 2.98 2.89 1ulqA1 TYR 141 HD2 -0.55 0.14 0.06 -0.04 7.15 6.76 1ulqA1 TYR 141 HE2 -0.44 0.07 0.05 -0.04 6.85 6.49 1ulqA1 ASP 142 H 0.20 0.15 0.19 -0.55 8.40 8.39 1ulqA1 ASP 142 HA 0.07 0.20 0.69 -0.75 4.63 4.83 1ulqA1 ASP 142 HB2 0.21 0.09 0.13 -0.04 2.71 3.10 1ulqA1 ASP 142 HB3 0.11 -0.06 0.25 -0.04 2.70 2.95 1ulqA1 THR 143 H 0.02 0.67 0.21 -0.55 8.28 8.63 1ulqA1 THR 143 HA 0.06 0.08 0.23 -0.75 4.39 4.01 1ulqA1 THR 143 HB 0.03 -0.09 0.06 -0.04 4.32 4.27 1ulqA1 THR 143 HG23 0.11 0.03 -0.11 -0.04 1.22 1.21 1ulqA1 THR 144 H -0.01 0.06 -0.60 -0.55 8.28 7.18 1ulqA1 THR 144 HA 0.00 -0.01 0.50 -0.75 4.39 4.13 1ulqA1 THR 144 HB 0.02 -0.05 0.02 -0.04 4.32 4.27 1ulqA1 THR 144 HG23 0.10 -0.04 0.04 -0.04 1.22 1.28 1ulqA1 LEU 145 H 0.03 0.31 -0.19 -0.55 8.37 7.98 1ulqA1 LEU 145 HA 0.03 0.07 0.55 -0.75 4.35 4.25 1ulqA1 LEU 145 HB2 0.07 0.16 0.13 -0.04 1.64 1.97 1ulqA1 LEU 145 HB3 0.07 -0.18 0.20 -0.04 1.64 1.70 1ulqA1 LEU 145 HG 0.04 -0.02 0.06 -0.04 1.64 1.68 1ulqA1 LEU 145 HD13 0.07 0.00 0.07 -0.04 0.93 1.03 1ulqA1 LEU 145 HD23 0.02 0.00 -0.09 -0.04 0.89 0.78 1ulqA1 GLY 146 H 0.07 0.05 0.08 -0.55 8.43 8.08 1ulqA1 GLY 146 HA2 -0.10 0.21 0.78 -0.51 4.01 4.39 1ulqA1 GLY 146 HA3 -0.01 -0.16 0.42 -0.51 4.01 3.74 1ulqA1 TRP 147 H 0.19 0.02 0.13 -0.55 7.97 7.76 1ulqA1 TRP 147 HA -0.00 0.07 0.41 -0.75 4.62 4.35 1ulqA1 TRP 147 HB2 0.02 -0.02 0.13 -0.04 3.23 3.32 1ulqA1 TRP 147 HB3 -0.00 0.02 -0.00 -0.04 3.23 3.21 1ulqA1 TRP 147 HD1 0.02 -0.09 -0.07 -0.04 7.22 7.04 1ulqA1 TRP 147 HE1 0.01 0.22 -0.16 -0.04 10.20 10.23 1ulqA1 TRP 147 HE3 0.01 0.02 0.04 -0.04 7.59 7.61 1ulqA1 TRP 147 HZ2 -0.00 -0.03 0.01 -0.04 7.44 7.37 1ulqA1 TRP 147 HZ3 0.02 0.00 0.03 -0.04 7.13 7.14 1ulqA1 TRP 147 HH2 0.00 0.04 0.02 -0.04 7.19 7.22 1ulqA1 ARG 148 H 0.17 0.34 0.21 -0.55 8.46 8.64 1ulqA1 ARG 148 HA -0.31 0.07 0.57 -0.75 4.34 3.91 1ulqA1 ARG 148 HB2 -0.15 0.03 -0.15 -0.04 1.90 1.59 1ulqA1 ARG 148 HB3 -0.68 -0.07 0.05 -0.04 1.80 1.07 1ulqA1 ARG 148 HG2 0.03 0.00 -0.41 -0.04 1.67 1.26 1ulqA1 ARG 148 HG3 0.01 0.10 -0.49 -0.04 1.67 1.25 1ulqA1 ARG 148 HD2 0.10 -0.05 -0.13 -0.04 3.22 3.10 1ulqA1 ARG 148 HD3 0.10 -0.08 -0.25 -0.04 3.22 2.95 1ulqA1 PHE 149 H -1.72 0.15 0.11 -0.55 8.34 6.34 1ulqA1 PHE 149 HA -0.13 0.05 0.32 -0.75 4.62 4.11 1ulqA1 PHE 149 HB2 -0.10 0.11 -0.07 -0.04 3.15 3.05 1ulqA1 PHE 149 HB3 -0.04 0.03 0.18 -0.04 3.06 3.19 1ulqA1 PHE 149 HD2 -0.05 0.01 -0.11 -0.04 7.28 7.09 1ulqA1 PHE 149 HE2 0.11 -0.01 -0.10 -0.04 7.38 7.34 1ulqA1 PHE 149 HZ 0.17 -0.03 -0.37 -0.04 7.32 7.05 1ulqA1 VAL 150 H -0.00 -0.05 -0.37 -0.55 8.24 7.27 1ulqA1 VAL 150 HA 0.18 0.07 0.28 -0.75 4.13 3.91 1ulqA1 VAL 150 HB 0.02 -0.00 -0.06 -0.04 2.12 2.04 1ulqA1 VAL 150 HG13 -0.11 0.01 -0.17 -0.04 0.97 0.66 1ulqA1 VAL 150 HG23 0.11 -0.02 -0.14 -0.04 0.95 0.86 1ulqA1 ASN 151 H 0.10 0.11 0.19 -0.55 8.53 8.38 1ulqA1 ASN 151 HA 0.06 0.24 0.74 -0.75 4.76 5.05 1ulqA1 ASN 151 HB2 0.09 0.15 0.15 -0.04 2.88 3.23 1ulqA1 ASN 151 HB3 0.08 -0.10 0.21 -0.04 2.79 2.95 1ulqA1 ASN 151 HD21 0.04 0.03 0.04 -0.04 7.03 7.10 1ulqA1 ASN 151 HD22 0.06 0.07 0.05 -0.04 7.74 7.88 1ulqA1 PRO 152 HA -0.02 0.08 0.38 -0.51 4.44 4.38 1ulqA1 PRO 152 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 1ulqA1 PRO 152 HB3 -0.00 0.07 0.07 -0.04 2.02 2.11 1ulqA1 PRO 152 HG2 0.02 0.07 0.10 -0.04 2.03 2.18 1ulqA1 PRO 152 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 1ulqA1 PRO 152 HD2 0.03 0.06 0.24 -0.04 3.68 3.97 1ulqA1 PRO 152 HD3 0.04 0.33 0.31 -0.04 3.65 4.29 1ulqA1 LYS 153 H 0.01 0.16 -0.13 -0.55 8.42 7.90 1ulqA1 LYS 153 HA -0.01 0.09 0.35 -0.75 4.32 3.99 1ulqA1 LYS 153 HB2 0.01 0.03 0.09 -0.04 1.87 1.97 1ulqA1 LYS 153 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 1ulqA1 LYS 153 HG2 0.02 0.02 -0.18 -0.04 1.46 1.27 1ulqA1 LYS 153 HG3 0.00 0.02 0.05 -0.04 1.46 1.48 1ulqA1 LYS 153 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 1ulqA1 LYS 153 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 1ulqA1 LYS 153 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1ulqA1 LYS 153 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1ulqA1 MET 154 H 0.02 0.07 -0.41 -0.55 8.47 7.60 1ulqA1 MET 154 HA 0.08 0.03 0.47 -0.75 4.52 4.34 1ulqA1 MET 154 HB2 0.10 -0.06 0.14 -0.04 2.15 2.29 1ulqA1 MET 154 HB3 -0.01 0.13 0.22 -0.04 2.03 2.32 1ulqA1 MET 154 HG2 0.08 -0.08 0.02 -0.04 2.63 2.61 1ulqA1 MET 154 HG3 -0.22 0.15 -0.25 -0.04 2.56 2.20 1ulqA1 MET 154 HE3 0.17 0.02 0.01 -0.04 2.10 2.26 1ulqA1 GLN 155 H -0.08 0.40 -0.06 -0.55 8.47 8.19 1ulqA1 GLN 155 HA -0.18 -0.04 0.28 -0.75 4.36 3.66 1ulqA1 GLN 155 HB2 -0.08 0.04 0.17 -0.04 2.15 2.24 1ulqA1 GLN 155 HB3 -0.08 0.00 -0.10 -0.04 2.02 1.81 1ulqA1 GLN 155 HG2 -0.20 -0.07 -0.04 -0.04 2.40 2.05 1ulqA1 GLN 155 HG3 -0.09 -0.03 -0.05 -0.04 2.39 2.18 1ulqA1 GLN 155 HE21 -0.09 -0.06 -0.01 -0.04 6.97 6.77 1ulqA1 GLN 155 HE22 -0.08 0.06 -0.07 -0.04 7.69 7.56 1ulqA1 ALA 156 H -0.05 0.28 -0.40 -0.55 8.40 7.68 1ulqA1 ALA 156 HA -0.06 0.02 0.51 -0.75 4.34 4.06 1ulqA1 ALA 156 HB3 -0.05 -0.02 0.05 -0.04 1.41 1.35 1ulqA1 LEU 157 H -0.08 0.49 0.09 -0.55 8.37 8.33 1ulqA1 LEU 157 HA -0.25 -0.02 0.46 -0.75 4.35 3.78 1ulqA1 LEU 157 HB2 -0.10 0.01 0.24 -0.04 1.64 1.75 1ulqA1 LEU 157 HB3 -0.59 -0.08 0.06 -0.04 1.64 1.00 1ulqA1 LEU 157 HG -0.06 0.28 0.20 -0.04 1.64 2.01 1ulqA1 LEU 157 HD13 0.01 -0.04 0.01 -0.04 0.93 0.87 1ulqA1 LEU 157 HD23 -0.12 -0.02 0.00 -0.04 0.89 0.71 1ulqA1 TYR 158 H 0.02 0.60 0.17 -0.55 8.29 8.53 1ulqA1 TYR 158 HA -0.03 0.08 0.76 -0.75 4.56 4.62 1ulqA1 TYR 158 HB2 0.00 0.08 0.04 -0.04 3.06 3.14 1ulqA1 TYR 158 HB3 0.01 -0.18 0.14 -0.04 2.98 2.90 1ulqA1 TYR 158 HD2 0.02 -0.02 0.05 -0.04 7.15 7.16 1ulqA1 TYR 158 HE2 0.02 -0.01 0.00 -0.04 6.85 6.82 1ulqA1 GLY 159 H 0.05 -0.04 0.10 -0.55 8.43 8.00 1ulqA1 GLY 159 HA2 -0.12 0.36 0.47 -0.51 4.01 4.21 1ulqA1 GLY 159 HA3 -0.08 -0.11 0.40 -0.51 4.01 3.71 1ulqA1 THR 160 H -0.26 0.16 0.02 -0.55 8.28 7.65 1ulqA1 THR 160 HA -1.26 0.21 0.72 -0.75 4.39 3.31 1ulqA1 THR 160 HB -1.92 -0.06 0.14 -0.04 4.32 2.44 1ulqA1 THR 160 HG23 -0.82 0.03 -0.18 -0.04 1.22 0.21 1ulqA1 GLU 161 H -0.05 0.09 -0.17 -0.55 8.60 7.92 1ulqA1 GLU 161 HA 0.02 0.07 0.48 -0.75 4.29 4.10 1ulqA1 GLU 161 HB2 0.06 0.01 -0.05 -0.04 2.09 2.07 1ulqA1 GLU 161 HB3 0.02 -0.02 0.07 -0.04 1.99 2.03 1ulqA1 GLU 161 HG2 -0.02 0.02 0.06 -0.04 2.34 2.36 1ulqA1 GLU 161 HG3 0.00 -0.05 0.03 -0.04 2.34 2.28 1ulqA1 SER 162 H 0.12 0.12 0.23 -0.55 8.46 8.37 1ulqA1 SER 162 HA 0.27 0.16 0.54 -0.75 4.49 4.71 1ulqA1 SER 162 HB2 0.19 -0.06 0.17 -0.04 3.95 4.21 1ulqA1 SER 162 HB3 0.21 0.17 0.19 -0.04 3.93 4.45 1ulqA1 MET 163 H 0.07 0.22 0.19 -0.55 8.47 8.41 1ulqA1 MET 163 HA -0.04 0.09 0.40 -0.75 4.52 4.21 1ulqA1 MET 163 HB2 0.17 0.01 0.15 -0.04 2.15 2.44 1ulqA1 MET 163 HB3 0.26 0.03 0.01 -0.04 2.03 2.30 1ulqA1 MET 163 HG2 0.03 -0.01 0.15 -0.04 2.63 2.76 1ulqA1 MET 163 HG3 0.07 0.10 0.07 -0.04 2.56 2.77 1ulqA1 MET 163 HE3 0.00 -0.02 0.06 -0.04 2.10 2.10 1ulqA1 GLY 164 H -0.30 0.15 -0.12 -0.55 8.43 7.62 1ulqA1 GLY 164 HA2 -1.67 0.06 0.32 -0.51 4.01 2.20 1ulqA1 GLY 164 HA3 -2.86 0.13 0.23 -0.51 4.01 0.99 1ulqA1 GLU 165 H -0.23 0.15 -0.47 -0.55 8.60 7.50 1ulqA1 GLU 165 HA -0.08 0.07 0.56 -0.75 4.29 4.08 1ulqA1 GLU 165 HB2 -0.00 0.08 0.16 -0.04 2.09 2.29 1ulqA1 GLU 165 HB3 -0.01 0.05 0.05 -0.04 1.99 2.05 1ulqA1 GLU 165 HG2 0.09 0.18 0.11 -0.04 2.34 2.69 1ulqA1 GLU 165 HG3 0.16 -0.10 0.10 -0.04 2.34 2.47 1ulqA1 THR 166 H -0.19 0.50 -0.05 -0.55 8.28 7.99 1ulqA1 THR 166 HA -0.08 0.22 0.48 -0.75 4.39 4.27 1ulqA1 THR 166 HB -0.06 -0.07 -0.06 -0.04 4.32 4.08 1ulqA1 THR 166 HG23 -0.00 0.06 -0.06 -0.04 1.22 1.18 1ulqA1 ALA 167 H -0.53 0.39 -0.35 -0.55 8.40 7.37 1ulqA1 ALA 167 HA -0.29 -0.01 0.39 -0.75 4.34 3.67 1ulqA1 ALA 167 HB3 -0.91 0.04 0.07 -0.04 1.41 0.58 1ulqA1 GLU 168 H -0.24 0.37 -0.14 -0.55 8.60 8.04 1ulqA1 GLU 168 HA -0.06 -0.04 0.46 -0.75 4.29 3.90 1ulqA1 GLU 168 HB2 -0.06 0.21 0.25 -0.04 2.09 2.45 1ulqA1 GLU 168 HB3 -0.02 0.06 -0.00 -0.04 1.99 1.99 1ulqA1 GLU 168 HG2 -0.02 0.03 0.14 -0.04 2.34 2.46 1ulqA1 GLU 168 HG3 0.05 0.04 0.02 -0.04 2.34 2.40 1ulqA1 ASN 169 H -0.08 0.55 -0.07 -0.55 8.53 8.38 1ulqA1 ASN 169 HA -0.02 0.02 0.34 -0.75 4.76 4.35 1ulqA1 ASN 169 HB2 -0.04 0.21 0.23 -0.04 2.88 3.24 1ulqA1 ASN 169 HB3 -0.01 -0.03 0.06 -0.04 2.79 2.77 1ulqA1 ASN 169 HD21 -0.02 -0.16 -0.05 -0.04 7.03 6.76 1ulqA1 ASN 169 HD22 -0.03 0.30 0.20 -0.04 7.74 8.17 1ulqA1 LEU 170 H -0.06 0.30 -0.54 -0.55 8.37 7.53 1ulqA1 LEU 170 HA 0.10 0.08 0.58 -0.75 4.35 4.36 1ulqA1 LEU 170 HB2 -0.09 0.07 0.13 -0.04 1.64 1.72 1ulqA1 LEU 170 HB3 -0.07 0.01 -0.09 -0.04 1.64 1.44 1ulqA1 LEU 170 HG -0.02 0.07 0.05 -0.04 1.64 1.69 1ulqA1 LEU 170 HD13 -0.10 -0.03 -0.05 -0.04 0.93 0.70 1ulqA1 LEU 170 HD23 0.12 0.03 0.01 -0.04 0.89 1.01 1ulqA1 ALA 171 H -0.04 0.49 0.06 -0.55 8.40 8.36 1ulqA1 ALA 171 HA -0.00 -0.02 0.40 -0.75 4.34 3.97 1ulqA1 ALA 171 HB3 -0.02 0.03 0.14 -0.04 1.41 1.52 1ulqA1 GLU 172 H 0.00 0.55 -0.28 -0.55 8.60 8.33 1ulqA1 GLU 172 HA 0.01 0.03 0.43 -0.75 4.29 4.01 1ulqA1 GLU 172 HB2 -0.00 0.08 0.12 -0.04 2.09 2.24 1ulqA1 GLU 172 HB3 -0.01 0.02 -0.07 -0.04 1.99 1.90 1ulqA1 GLU 172 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.30 1ulqA1 GLU 172 HG3 -0.00 -0.07 -0.03 -0.04 2.34 2.20 1ulqA1 MET 173 H 0.02 0.48 -0.02 -0.55 8.47 8.40 1ulqA1 MET 173 HA -0.06 0.01 0.40 -0.75 4.52 4.11 1ulqA1 MET 173 HB2 -0.01 0.10 0.22 -0.04 2.15 2.42 1ulqA1 MET 173 HB3 0.10 -0.01 0.20 -0.04 2.03 2.27 1ulqA1 MET 173 HG2 -0.43 0.03 -0.12 -0.04 2.63 2.07 1ulqA1 MET 173 HG3 -0.14 -0.02 0.06 -0.04 2.56 2.41 1ulqA1 MET 173 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 1ulqA1 TYR 174 H 0.21 0.55 -0.15 -0.55 8.29 8.34 1ulqA1 TYR 174 HA -0.03 0.18 0.79 -0.75 4.56 4.75 1ulqA1 TYR 174 HB2 -0.05 0.00 -0.01 -0.04 3.06 2.96 1ulqA1 TYR 174 HB3 -0.04 -0.01 0.03 -0.04 2.98 2.91 1ulqA1 TYR 174 HD2 -0.05 0.06 0.03 -0.04 7.15 7.15 1ulqA1 TYR 174 HE2 -0.06 -0.03 -0.03 -0.04 6.85 6.69 1ulqA1 GLY 175 H 0.05 0.25 -0.40 -0.55 8.43 7.79 1ulqA1 GLY 175 HA2 0.02 0.03 0.34 -0.51 4.01 3.89 1ulqA1 GLY 175 HA3 0.02 0.02 0.42 -0.51 4.01 3.96 1ulqA1 ILE 176 H 0.03 0.46 0.11 -0.55 8.25 8.30 1ulqA1 ILE 176 HA 0.02 0.11 0.69 -0.75 4.18 4.24 1ulqA1 ILE 176 HB -0.02 -0.12 0.16 -0.04 1.89 1.87 1ulqA1 ILE 176 HG12 -0.00 0.12 -0.24 -0.04 1.49 1.33 1ulqA1 ILE 176 HG13 0.05 -0.00 -0.22 -0.04 1.21 1.00 1ulqA1 ILE 176 HG23 -0.04 0.01 -0.11 -0.04 0.93 0.75 1ulqA1 ILE 176 HD13 -0.16 -0.04 -0.17 -0.04 0.88 0.47 1ulqA1 ARG 177 H 0.02 0.20 0.13 -0.55 8.46 8.26 1ulqA1 ARG 177 HA 0.02 0.15 0.35 -0.75 4.34 4.11 1ulqA1 ARG 177 HB2 0.02 -0.13 0.07 -0.04 1.90 1.82 1ulqA1 ARG 177 HB3 0.02 -0.08 0.14 -0.04 1.80 1.84 1ulqA1 ARG 177 HG2 0.02 0.08 -0.00 -0.04 1.67 1.73 1ulqA1 ARG 177 HG3 0.02 0.12 0.11 -0.04 1.67 1.89 1ulqA1 ARG 177 HD2 0.02 -0.00 0.04 -0.04 3.22 3.23 1ulqA1 ARG 177 HD3 0.02 -0.06 0.05 -0.04 3.22 3.19 1ulqA1 ARG 178 H 0.02 0.22 0.19 -0.55 8.46 8.34 1ulqA1 ARG 178 HA 0.03 0.11 0.53 -0.75 4.34 4.26 1ulqA1 ARG 178 HB2 0.03 0.09 0.19 -0.04 1.90 2.17 1ulqA1 ARG 178 HB3 0.03 -0.01 0.20 -0.04 1.80 1.98 1ulqA1 ARG 178 HG2 0.03 0.03 -0.09 -0.04 1.67 1.60 1ulqA1 ARG 178 HG3 0.04 -0.15 -0.10 -0.04 1.67 1.42 1ulqA1 ARG 178 HD2 0.04 0.11 0.09 -0.04 3.22 3.42 1ulqA1 ARG 178 HD3 0.03 0.07 0.05 -0.04 3.22 3.33 1ulqA1 GLU 179 H 0.03 0.14 -0.01 -0.55 8.60 8.21 1ulqA1 GLU 179 HA 0.04 0.11 0.34 -0.75 4.29 4.02 1ulqA1 GLU 179 HB2 0.03 0.06 -0.04 -0.04 2.09 2.10 1ulqA1 GLU 179 HB3 0.03 0.08 0.09 -0.04 1.99 2.14 1ulqA1 GLU 179 HG2 0.03 -0.14 0.01 -0.04 2.34 2.20 1ulqA1 GLU 179 HG3 0.02 0.10 0.00 -0.04 2.34 2.43 1ulqA1 GLU 180 H 0.04 0.05 -0.51 -0.55 8.60 7.64 1ulqA1 GLU 180 HA 0.06 0.09 0.38 -0.75 4.29 4.06 1ulqA1 GLU 180 HB2 0.03 -0.07 0.05 -0.04 2.09 2.06 1ulqA1 GLU 180 HB3 0.03 0.12 -0.02 -0.04 1.99 2.08 1ulqA1 GLU 180 HG2 0.06 -0.02 -0.04 -0.04 2.34 2.29 1ulqA1 GLU 180 HG3 0.05 0.02 0.01 -0.04 2.34 2.38 1ulqA1 GLN 181 H 0.04 0.47 -0.15 -0.55 8.47 8.29 1ulqA1 GLN 181 HA 0.03 -0.00 0.32 -0.75 4.36 3.95 1ulqA1 GLN 181 HB2 0.04 0.17 0.20 -0.04 2.15 2.52 1ulqA1 GLN 181 HB3 0.04 -0.14 0.02 -0.04 2.02 1.90 1ulqA1 GLN 181 HG2 -0.04 -0.12 -0.16 -0.04 2.40 2.04 1ulqA1 GLN 181 HG3 0.00 0.33 -0.05 -0.04 2.39 2.64 1ulqA1 GLN 181 HE21 0.03 -0.10 -0.24 -0.04 6.97 6.62 1ulqA1 GLN 181 HE22 0.03 -0.10 0.00 -0.04 7.69 7.59 1ulqA1 ASP 182 H 0.07 0.67 -0.09 -0.55 8.40 8.50 1ulqA1 ASP 182 HA 0.10 -0.01 0.39 -0.75 4.63 4.36 1ulqA1 ASP 182 HB2 0.06 0.09 0.04 -0.04 2.71 2.85 1ulqA1 ASP 182 HB3 0.06 -0.03 -0.05 -0.04 2.70 2.64 1ulqA1 ARG 183 H 0.09 0.45 -0.33 -0.55 8.46 8.12 1ulqA1 ARG 183 HA 0.06 -0.00 0.39 -0.75 4.34 4.04 1ulqA1 ARG 183 HB2 0.06 0.05 0.13 -0.04 1.90 2.10 1ulqA1 ARG 183 HB3 0.09 0.15 0.21 -0.04 1.80 2.21 1ulqA1 ARG 183 HG2 0.05 -0.02 -0.04 -0.04 1.67 1.63 1ulqA1 ARG 183 HG3 0.06 -0.00 -0.27 -0.04 1.67 1.41 1ulqA1 ARG 183 HD2 0.04 -0.05 0.08 -0.04 3.22 3.25 1ulqA1 ARG 183 HD3 0.03 0.00 -0.01 -0.04 3.22 3.21 1ulqA1 PHE 184 H 0.23 0.53 -0.17 -0.55 8.34 8.37 1ulqA1 PHE 184 HA 0.03 0.06 0.38 -0.75 4.62 4.33 1ulqA1 PHE 184 HB2 0.02 0.03 0.11 -0.04 3.15 3.26 1ulqA1 PHE 184 HB3 0.02 0.13 0.18 -0.04 3.06 3.36 1ulqA1 PHE 184 HD2 0.01 0.01 -0.23 -0.04 7.28 7.03 1ulqA1 PHE 184 HE2 -0.00 -0.04 -0.10 -0.04 7.38 7.19 1ulqA1 PHE 184 HZ 0.00 0.03 -0.08 -0.04 7.32 7.23 1ulqA1 ALA 185 H 0.25 0.45 -0.17 -0.55 8.40 8.38 1ulqA1 ALA 185 HA 0.22 -0.07 0.40 -0.75 4.34 4.14 1ulqA1 ALA 185 HB3 0.17 0.04 0.11 -0.04 1.41 1.69 1ulqA1 LEU 186 H 0.10 0.63 -0.14 -0.55 8.37 8.42 1ulqA1 LEU 186 HA 0.12 -0.00 0.34 -0.75 4.35 4.06 1ulqA1 LEU 186 HB2 0.06 -0.04 0.01 -0.04 1.64 1.63 1ulqA1 LEU 186 HB3 0.05 0.19 0.15 -0.04 1.64 1.98 1ulqA1 LEU 186 HG 0.04 0.03 -0.25 -0.04 1.64 1.41 1ulqA1 LEU 186 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.82 1ulqA1 LEU 186 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.81 1ulqA1 LEU 187 H -0.01 0.45 -0.28 -0.55 8.37 7.98 1ulqA1 LEU 187 HA -0.02 0.01 0.40 -0.75 4.35 3.99 1ulqA1 LEU 187 HB2 -0.20 0.15 0.17 -0.04 1.64 1.72 1ulqA1 LEU 187 HB3 -0.18 0.04 -0.07 -0.04 1.64 1.39 1ulqA1 LEU 187 HG -0.04 -0.01 -0.00 -0.04 1.64 1.55 1ulqA1 LEU 187 HD13 -0.09 0.01 -0.08 -0.04 0.93 0.72 1ulqA1 LEU 187 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.81 1ulqA1 SER 188 H -0.09 0.37 -0.18 -0.55 8.46 8.02 1ulqA1 SER 188 HA -0.10 0.04 0.41 -0.75 4.49 4.08 1ulqA1 SER 188 HB2 -0.08 0.04 0.11 -0.04 3.95 3.99 1ulqA1 SER 188 HB3 -0.07 0.22 0.12 -0.04 3.93 4.16 1ulqA1 HIS 189 H 0.08 0.45 -0.21 -0.55 8.41 8.18 1ulqA1 HIS 189 HA 0.06 -0.02 0.52 -0.75 4.63 4.43 1ulqA1 HIS 189 HB2 0.03 0.16 0.21 -0.04 3.26 3.61 1ulqA1 HIS 189 HB3 0.04 0.10 0.06 -0.04 3.20 3.35 1ulqA1 HIS 189 HD2 0.04 0.08 -0.07 -0.04 6.97 6.98 1ulqA1 HIS 189 HE1 0.03 0.26 0.00 -0.04 7.75 8.00 1ulqA1 GLN 190 H 0.10 0.57 0.03 -0.55 8.47 8.63 1ulqA1 GLN 190 HA 0.08 0.01 0.38 -0.75 4.36 4.07 1ulqA1 GLN 190 HB2 0.02 0.07 0.11 -0.04 2.15 2.30 1ulqA1 GLN 190 HB3 0.03 -0.03 0.05 -0.04 2.02 2.03 1ulqA1 GLN 190 HG2 0.05 -0.02 0.08 -0.04 2.40 2.46 1ulqA1 GLN 190 HG3 0.06 0.53 0.15 -0.04 2.39 3.09 1ulqA1 GLN 190 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.87 1ulqA1 GLN 190 HE22 0.03 0.03 0.00 -0.04 7.69 7.71 1ulqA1 LYS 191 H 0.02 0.64 -0.15 -0.55 8.42 8.37 1ulqA1 LYS 191 HA 0.00 0.05 0.43 -0.75 4.32 4.05 1ulqA1 LYS 191 HB2 -0.02 -0.04 0.01 -0.04 1.87 1.79 1ulqA1 LYS 191 HB3 -0.02 0.11 -0.17 -0.04 1.79 1.67 1ulqA1 LYS 191 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 1ulqA1 LYS 191 HG3 -0.04 0.03 0.05 -0.04 1.46 1.46 1ulqA1 LYS 191 HD2 -0.04 0.12 0.04 -0.04 1.69 1.77 1ulqA1 LYS 191 HD3 -0.05 -0.04 -0.03 -0.04 1.68 1.52 1ulqA1 LYS 191 HE2 -0.12 -0.15 -0.20 -0.04 2.99 2.48 1ulqA1 LYS 191 HE3 -0.07 -0.13 -0.03 -0.04 2.99 2.72 1ulqA1 ALA 192 H 0.07 0.34 -0.32 -0.55 8.40 7.94 1ulqA1 ALA 192 HA 0.20 0.36 0.47 -0.75 4.34 4.62 1ulqA1 ALA 192 HB3 0.16 -0.03 0.14 -0.04 1.41 1.63 1ulqA1 VAL 193 H 0.15 0.81 0.05 -0.55 8.24 8.70 1ulqA1 VAL 193 HA 0.22 -0.02 0.33 -0.75 4.13 3.91 1ulqA1 VAL 193 HB 0.10 0.11 0.10 -0.04 2.12 2.38 1ulqA1 VAL 193 HG13 0.08 -0.02 -0.09 -0.04 0.97 0.90 1ulqA1 VAL 193 HG23 0.13 0.10 -0.15 -0.04 0.95 1.00 1ulqA1 ARG 194 H 0.08 0.57 -0.28 -0.55 8.46 8.28 1ulqA1 ARG 194 HA 0.05 -0.03 0.39 -0.75 4.34 4.00 1ulqA1 ARG 194 HB2 0.03 0.09 0.15 -0.04 1.90 2.12 1ulqA1 ARG 194 HB3 0.01 0.13 0.17 -0.04 1.80 2.06 1ulqA1 ARG 194 HG2 -0.02 0.00 -0.14 -0.04 1.67 1.48 1ulqA1 ARG 194 HG3 0.01 -0.07 0.02 -0.04 1.67 1.59 1ulqA1 ARG 194 HD2 -0.02 0.07 0.00 -0.04 3.22 3.23 1ulqA1 ARG 194 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1ulqA1 ALA 195 H -0.00 0.70 -0.06 -0.55 8.40 8.50 1ulqA1 ALA 195 HA -0.19 0.00 0.36 -0.75 4.34 3.76 1ulqA1 ALA 195 HB3 -0.45 0.03 0.17 -0.04 1.41 1.12 1ulqA1 TRP 196 H 0.27 0.63 -0.21 -0.55 7.97 8.11 1ulqA1 TRP 196 HA 0.18 -0.10 0.47 -0.75 4.62 4.41 1ulqA1 TRP 196 HB2 0.13 0.18 0.19 -0.04 3.23 3.70 1ulqA1 TRP 196 HB3 0.09 -0.00 -0.00 -0.04 3.23 3.28 1ulqA1 TRP 196 HD1 0.18 0.08 -0.03 -0.04 7.22 7.42 1ulqA1 TRP 196 HE1 -0.26 -0.07 0.07 -0.04 10.20 9.90 1ulqA1 TRP 196 HE3 0.10 0.02 0.03 -0.04 7.59 7.70 1ulqA1 TRP 196 HZ2 -0.20 -0.10 0.03 -0.04 7.44 7.13 1ulqA1 TRP 196 HZ3 0.05 0.08 -0.01 -0.04 7.13 7.21 1ulqA1 TRP 196 HH2 -0.02 0.18 -0.02 -0.04 7.19 7.29 1ulqA1 GLU 197 H 0.27 0.63 0.07 -0.55 8.60 9.02 1ulqA1 GLU 197 HA 0.15 -0.04 0.40 -0.75 4.29 4.05 1ulqA1 GLU 197 HB2 0.12 0.10 0.19 -0.04 2.09 2.46 1ulqA1 GLU 197 HB3 0.08 0.10 0.18 -0.04 1.99 2.30 1ulqA1 GLU 197 HG2 0.05 0.00 -0.06 -0.04 2.34 2.29 1ulqA1 GLU 197 HG3 0.06 -0.05 0.08 -0.04 2.34 2.39 1ulqA1 GLU 198 H 0.04 0.57 -0.36 -0.55 8.60 8.30 1ulqA1 GLU 198 HA 0.02 0.09 0.68 -0.75 4.29 4.32 1ulqA1 GLU 198 HB2 -0.05 0.03 0.05 -0.04 2.09 2.07 1ulqA1 GLU 198 HB3 -0.03 -0.05 0.15 -0.04 1.99 2.02 1ulqA1 GLU 198 HG2 0.00 -0.05 -0.04 -0.04 2.34 2.21 1ulqA1 GLU 198 HG3 0.01 0.16 0.03 -0.04 2.34 2.50 1ulqA1 GLY 199 H 0.06 0.69 -0.27 -0.55 8.43 8.36 1ulqA1 GLY 199 HA2 0.04 -0.02 0.41 -0.51 4.01 3.93 1ulqA1 GLY 199 HA3 -0.00 0.08 0.50 -0.51 4.01 4.08 1ulqA1 ARG 200 H -0.24 0.64 0.04 -0.55 8.46 8.35 1ulqA1 ARG 200 HA -0.20 0.15 0.54 -0.75 4.34 4.07 1ulqA1 ARG 200 HB2 -0.49 0.04 0.12 -0.04 1.90 1.53 1ulqA1 ARG 200 HB3 -0.46 -0.05 0.03 -0.04 1.80 1.28 1ulqA1 ARG 200 HG2 -0.16 0.02 0.02 -0.04 1.67 1.51 1ulqA1 ARG 200 HG3 -0.17 0.05 -0.04 -0.04 1.67 1.47 1ulqA1 ARG 200 HD2 -0.22 -0.04 -0.02 -0.04 3.22 2.90 1ulqA1 ARG 200 HD3 -0.13 0.02 -0.02 -0.04 3.22 3.05 1ulqA1 PHE 201 H -0.46 0.15 -0.21 -0.55 8.34 7.27 1ulqA1 PHE 201 HA -0.44 0.17 0.73 -0.75 4.62 4.32 1ulqA1 PHE 201 HB2 -1.95 0.02 0.02 -0.04 3.15 1.20 1ulqA1 PHE 201 HB3 -1.23 -0.01 0.02 -0.04 3.06 1.80 1ulqA1 PHE 201 HD2 -1.45 0.00 -0.06 -0.04 7.28 5.73 1ulqA1 PHE 201 HE2 -0.23 0.02 -0.03 -0.04 7.38 7.11 1ulqA1 PHE 201 HZ -0.14 0.11 -0.07 -0.04 7.32 7.18 1ulqA1 GLN 202 H -0.14 0.22 -0.35 -0.55 8.47 7.66 1ulqA1 GLN 202 HA 0.03 0.05 0.34 -0.75 4.36 4.03 1ulqA1 GLN 202 HB2 -0.03 0.26 0.15 -0.04 2.15 2.49 1ulqA1 GLN 202 HB3 0.01 0.02 -0.03 -0.04 2.02 1.97 1ulqA1 GLN 202 HG2 0.08 -0.10 0.10 -0.04 2.40 2.45 1ulqA1 GLN 202 HG3 0.05 0.02 0.09 -0.04 2.39 2.50 1ulqA1 GLN 202 HE21 0.22 0.01 0.02 -0.04 6.97 7.18 1ulqA1 GLN 202 HE22 0.35 -0.06 0.00 -0.04 7.69 7.94 1ulqA1 ASP 203 H -0.11 0.11 -0.31 -0.55 8.40 7.54 1ulqA1 ASP 203 HA -0.03 0.13 0.57 -0.75 4.63 4.55 1ulqA1 ASP 203 HB2 -0.16 -0.04 0.08 -0.04 2.71 2.55 1ulqA1 ASP 203 HB3 0.03 0.04 -0.02 -0.04 2.70 2.71 1ulqA1 GLU 204 H -0.34 0.05 -0.10 -0.55 8.60 7.66 1ulqA1 GLU 204 HA -0.28 0.23 0.55 -0.75 4.29 4.03 1ulqA1 GLU 204 HB2 -0.18 -0.10 -0.07 -0.04 2.09 1.70 1ulqA1 GLU 204 HB3 -0.96 0.00 0.01 -0.04 1.99 1.00 1ulqA1 GLU 204 HG2 -0.13 0.03 0.08 -0.04 2.34 2.28 1ulqA1 GLU 204 HG3 -0.10 0.02 -0.18 -0.04 2.34 2.04 1ulqA1 VAL 205 H -0.08 0.45 -0.19 -0.55 8.24 7.87 1ulqA1 VAL 205 HA -0.00 0.26 0.91 -0.75 4.13 4.54 1ulqA1 VAL 205 HB 0.09 0.08 -0.01 -0.04 2.12 2.24 1ulqA1 VAL 205 HG13 0.18 -0.03 -0.40 -0.04 0.97 0.67 1ulqA1 VAL 205 HG23 -0.05 -0.05 -0.18 -0.04 0.95 0.63 1ulqA1 VAL 206 H 0.03 0.53 0.30 -0.55 8.24 8.55 1ulqA1 VAL 206 HA 0.04 0.23 0.89 -0.75 4.13 4.53 1ulqA1 VAL 206 HB 0.04 0.03 -0.04 -0.04 2.12 2.12 1ulqA1 VAL 206 HG13 0.04 0.01 -0.11 -0.04 0.97 0.86 1ulqA1 VAL 206 HG23 0.03 0.03 -0.10 -0.04 0.95 0.88 1ulqA1 PRO 207 HA -0.00 0.12 0.56 -0.51 4.44 4.61 1ulqA1 PRO 207 HB2 -0.01 -0.03 -0.06 -0.04 2.28 2.14 1ulqA1 PRO 207 HB3 -0.01 -0.02 -0.16 -0.04 2.02 1.79 1ulqA1 PRO 207 HG2 0.03 0.01 0.02 -0.04 2.03 2.05 1ulqA1 PRO 207 HG3 0.05 0.05 0.01 -0.04 2.03 2.10 1ulqA1 PRO 207 HD2 0.02 0.06 0.18 -0.04 3.68 3.91 1ulqA1 PRO 207 HD3 0.05 0.34 0.20 -0.04 3.65 4.20 1ulqA1 VAL 208 H -0.06 0.57 0.31 -0.55 8.24 8.52 1ulqA1 VAL 208 HA -0.29 0.24 0.92 -0.75 4.13 4.24 1ulqA1 VAL 208 HB -0.09 -0.11 0.13 -0.04 2.12 2.00 1ulqA1 VAL 208 HG13 -0.26 0.01 -0.08 -0.04 0.97 0.59 1ulqA1 VAL 208 HG23 -0.07 0.02 -0.01 -0.04 0.95 0.85 1ulqA1 PRO 209 HA -0.05 0.21 0.76 -0.51 4.44 4.85 1ulqA1 PRO 209 HB2 -0.01 -0.02 -0.05 -0.04 2.28 2.16 1ulqA1 PRO 209 HB3 -0.03 0.03 -0.00 -0.04 2.02 1.97 1ulqA1 PRO 209 HG2 -0.04 -0.03 0.15 -0.04 2.03 2.07 1ulqA1 PRO 209 HG3 0.01 0.06 0.05 -0.04 2.03 2.12 1ulqA1 PRO 209 HD2 -0.67 0.07 0.24 -0.04 3.68 3.28 1ulqA1 PRO 209 HD3 -0.18 0.25 0.09 -0.04 3.65 3.77 1ulqA1 VAL 210 H -0.03 0.87 0.47 -0.55 8.24 8.99 1ulqA1 VAL 210 HA -0.01 0.16 0.96 -0.75 4.13 4.48 1ulqA1 VAL 210 HB -0.02 -0.02 -0.03 -0.04 2.12 2.02 1ulqA1 VAL 210 HG13 -0.04 0.08 -0.05 -0.04 0.97 0.93 1ulqA1 VAL 210 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 1ulqA1 LYS 211 H 0.00 0.17 0.07 -0.55 8.42 8.11 1ulqA1 LYS 211 HA -0.00 0.12 0.56 -0.75 4.32 4.25 1ulqA1 LYS 211 HB2 0.00 -0.03 0.05 -0.04 1.87 1.85 1ulqA1 LYS 211 HB3 0.00 0.10 -0.16 -0.04 1.79 1.69 1ulqA1 LYS 211 HG2 0.01 -0.06 -0.06 -0.04 1.46 1.31 1ulqA1 LYS 211 HG3 0.01 0.01 -0.01 -0.04 1.46 1.43 1ulqA1 LYS 211 HD2 0.01 0.04 -0.10 -0.04 1.69 1.59 1ulqA1 LYS 211 HD3 0.01 -0.02 -0.19 -0.04 1.68 1.45 1ulqA1 LYS 211 HE2 0.04 0.03 -0.11 -0.04 2.99 2.91 1ulqA1 LYS 211 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.91 1ulqA1 ARG 212 H -0.01 0.73 0.12 -0.55 8.46 8.75 1ulqA1 ARG 212 HA -0.01 0.11 0.84 -0.75 4.34 4.54 1ulqA1 ARG 212 HB2 -0.01 0.08 0.12 -0.04 1.90 2.06 1ulqA1 ARG 212 HB3 -0.01 -0.05 0.07 -0.04 1.80 1.78 1ulqA1 ARG 212 HG2 -0.01 0.01 -0.06 -0.04 1.67 1.57 1ulqA1 ARG 212 HG3 -0.01 -0.01 -0.32 -0.04 1.67 1.29 1ulqA1 ARG 212 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.12 1ulqA1 ARG 212 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1ulqA1 GLY 213 H -0.00 0.23 -0.11 -0.55 8.43 8.00 1ulqA1 GLY 213 HA2 -0.00 0.03 0.31 -0.51 4.01 3.84 1ulqA1 GLY 213 HA3 -0.00 0.03 0.55 -0.51 4.01 4.08 1ulqA1 LYS 214 H -0.00 0.14 0.26 -0.55 8.42 8.26 1ulqA1 LYS 214 HA 0.00 0.18 0.75 -0.75 4.32 4.49 1ulqA1 LYS 214 HB2 0.00 0.02 0.00 -0.04 1.87 1.85 1ulqA1 LYS 214 HB3 0.00 -0.01 0.04 -0.04 1.79 1.78 1ulqA1 LYS 214 HG2 -0.00 -0.00 0.10 -0.04 1.46 1.52 1ulqA1 LYS 214 HG3 -0.00 0.01 0.02 -0.04 1.46 1.45 1ulqA1 LYS 214 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 1ulqA1 LYS 214 HD3 -0.00 -0.18 0.25 -0.04 1.68 1.71 1ulqA1 LYS 214 HE2 -0.00 0.05 0.10 -0.04 2.99 3.09 1ulqA1 LYS 214 HE3 -0.00 0.00 0.04 -0.04 2.99 2.99 1ulqA1 GLU 215 H -0.00 0.16 0.10 -0.55 8.60 8.31 1ulqA1 GLU 215 HA -0.00 0.21 0.96 -0.75 4.29 4.71 1ulqA1 GLU 215 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.13 1ulqA1 GLU 215 HB3 -0.00 0.13 -0.01 -0.04 1.99 2.06 1ulqA1 GLU 215 HG2 -0.00 -0.07 -0.09 -0.04 2.34 2.14 1ulqA1 GLU 215 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 1ulqA1 GLU 216 H -0.00 0.14 0.14 -0.55 8.60 8.33 1ulqA1 GLU 216 HA -0.01 0.17 0.82 -0.75 4.29 4.52 1ulqA1 GLU 216 HB2 0.00 -0.03 0.07 -0.04 2.09 2.09 1ulqA1 GLU 216 HB3 -0.00 0.03 -0.14 -0.04 1.99 1.84 1ulqA1 GLU 216 HG2 0.00 0.01 -0.32 -0.04 2.34 1.99 1ulqA1 GLU 216 HG3 0.00 -0.01 -0.17 -0.04 2.34 2.12 1ulqA1 ILE 217 H -0.01 0.83 0.42 -0.55 8.25 8.93 1ulqA1 ILE 217 HA -0.02 0.16 0.87 -0.75 4.18 4.43 1ulqA1 ILE 217 HB -0.02 -0.02 0.06 -0.04 1.89 1.87 1ulqA1 ILE 217 HG12 -0.01 0.08 -0.20 -0.04 1.49 1.32 1ulqA1 ILE 217 HG13 -0.01 0.02 -0.27 -0.04 1.21 0.90 1ulqA1 ILE 217 HG23 -0.03 0.00 -0.05 -0.04 0.93 0.81 1ulqA1 ILE 217 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.76 1ulqA1 LEU 218 H -0.02 0.19 0.09 -0.55 8.37 8.08 1ulqA1 LEU 218 HA -0.04 0.24 1.03 -0.75 4.35 4.83 1ulqA1 LEU 218 HB2 -0.02 -0.02 -0.07 -0.04 1.64 1.49 1ulqA1 LEU 218 HB3 -0.02 -0.01 0.09 -0.04 1.64 1.66 1ulqA1 LEU 218 HG -0.03 0.03 -0.38 -0.04 1.64 1.22 1ulqA1 LEU 218 HD13 -0.04 0.03 -0.39 -0.04 0.93 0.50 1ulqA1 LEU 218 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.75 1ulqA1 VAL 219 H -0.05 0.63 0.25 -0.55 8.24 8.52 1ulqA1 VAL 219 HA -0.06 0.01 0.56 -0.75 4.13 3.89 1ulqA1 VAL 219 HB -0.05 0.05 0.22 -0.04 2.12 2.30 1ulqA1 VAL 219 HG13 -0.06 -0.03 -0.13 -0.04 0.97 0.71 1ulqA1 VAL 219 HG23 -0.04 0.02 -0.00 -0.04 0.95 0.88 1ulqA1 GLU 220 H -0.08 0.13 0.18 -0.55 8.60 8.28 1ulqA1 GLU 220 HA 0.01 0.20 0.86 -0.75 4.29 4.60 1ulqA1 GLU 220 HB2 0.04 0.06 0.13 -0.04 2.09 2.28 1ulqA1 GLU 220 HB3 0.00 0.01 -0.20 -0.04 1.99 1.76 1ulqA1 GLU 220 HG2 -0.05 0.04 0.04 -0.04 2.34 2.32 1ulqA1 GLU 220 HG3 -0.06 -0.01 -0.08 -0.04 2.34 2.15 1ulqA1 GLN 221 H -0.16 0.17 0.05 -0.55 8.47 7.98 1ulqA1 GLN 221 HA -0.75 0.16 0.66 -0.75 4.36 3.67 1ulqA1 GLN 221 HB2 -0.46 -0.10 -0.07 -0.04 2.15 1.48 1ulqA1 GLN 221 HB3 -0.96 0.14 -0.07 -0.04 2.02 1.08 1ulqA1 GLN 221 HG2 -2.46 0.02 0.08 -0.04 2.40 -0.00 1ulqA1 GLN 221 HG3 -0.51 0.09 -0.29 -0.04 2.39 1.64 1ulqA1 GLN 221 HE21 -0.16 -0.01 -0.04 -0.04 6.97 6.72 1ulqA1 GLN 221 HE22 -0.19 0.00 -0.08 -0.04 7.69 7.38 1ulqA1 ASP 222 H -0.12 0.16 0.13 -0.55 8.40 8.03 1ulqA1 ASP 222 HA -0.03 0.04 0.53 -0.75 4.63 4.41 1ulqA1 ASP 222 HB2 0.12 0.04 0.17 -0.04 2.71 3.01 1ulqA1 ASP 222 HB3 0.04 0.14 0.25 -0.04 2.70 3.09 1ulqA1 GLU 223 H -0.05 0.36 0.34 -0.55 8.60 8.70 1ulqA1 GLU 223 HA -0.11 0.25 0.82 -0.75 4.29 4.50 1ulqA1 GLU 223 HB2 -0.06 0.03 0.20 -0.04 2.09 2.22 1ulqA1 GLU 223 HB3 -0.07 0.01 0.15 -0.04 1.99 2.04 1ulqA1 GLU 223 HG2 -0.02 -0.06 0.20 -0.04 2.34 2.42 1ulqA1 GLU 223 HG3 -0.01 0.11 -0.06 -0.04 2.34 2.34 1ulqA1 GLY 224 H -0.00 0.05 -0.22 -0.55 8.43 7.71 1ulqA1 GLY 224 HA2 0.04 -0.05 0.46 -0.51 4.01 3.96 1ulqA1 GLY 224 HA3 0.04 0.12 0.22 -0.51 4.01 3.88 1ulqA1 PRO 225 HA 0.34 -0.08 0.42 -0.51 4.44 4.61 1ulqA1 PRO 225 HB2 0.11 0.01 -0.07 -0.04 2.28 2.29 1ulqA1 PRO 225 HB3 0.20 -0.02 -0.03 -0.04 2.02 2.13 1ulqA1 PRO 225 HG2 0.26 0.02 -0.05 -0.04 2.03 2.21 1ulqA1 PRO 225 HG3 0.13 -0.02 -0.18 -0.04 2.03 1.92 1ulqA1 PRO 225 HD2 0.00 0.21 -0.14 -0.04 3.68 3.71 1ulqA1 PRO 225 HD3 0.06 0.03 0.19 -0.04 3.65 3.89 1ulqA1 ARG 226 H 0.34 0.15 0.19 -0.55 8.46 8.59 1ulqA1 ARG 226 HA 0.01 0.19 0.94 -0.75 4.34 4.73 1ulqA1 ARG 226 HB2 -0.08 -0.15 0.01 -0.04 1.90 1.64 1ulqA1 ARG 226 HB3 -0.03 0.18 -0.01 -0.04 1.80 1.91 1ulqA1 ARG 226 HG2 -0.44 0.02 0.15 -0.04 1.67 1.35 1ulqA1 ARG 226 HG3 -0.40 -0.13 0.03 -0.04 1.67 1.14 1ulqA1 ARG 226 HD2 -0.09 -0.05 -0.03 -0.04 3.22 3.01 1ulqA1 ARG 226 HD3 -0.02 0.17 0.01 -0.04 3.22 3.33 1ulqA1 ARG 227 H 0.00 0.22 0.12 -0.55 8.46 8.25 1ulqA1 ARG 227 HA 0.03 0.14 0.50 -0.75 4.34 4.25 1ulqA1 ARG 227 HB2 0.02 0.06 0.09 -0.04 1.90 2.03 1ulqA1 ARG 227 HB3 0.00 -0.03 0.11 -0.04 1.80 1.85 1ulqA1 ARG 227 HG2 0.00 -0.01 -0.31 -0.04 1.67 1.32 1ulqA1 ARG 227 HG3 0.02 0.02 0.06 -0.04 1.67 1.73 1ulqA1 ARG 227 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 1ulqA1 ARG 227 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 1ulqA1 ASP 228 H -0.03 0.06 -0.11 -0.55 8.40 7.77 1ulqA1 ASP 228 HA -0.02 0.16 0.43 -0.75 4.63 4.45 1ulqA1 ASP 228 HB2 -0.02 -0.00 0.13 -0.04 2.71 2.77 1ulqA1 ASP 228 HB3 -0.02 0.01 0.07 -0.04 2.70 2.72 1ulqA1 THR 229 H -0.08 0.27 -0.81 -0.55 8.28 7.11 1ulqA1 THR 229 HA -0.11 -0.04 0.39 -0.75 4.39 3.88 1ulqA1 THR 229 HB -0.09 0.04 0.09 -0.04 4.32 4.32 1ulqA1 THR 229 HG23 -0.12 -0.02 -0.08 -0.04 1.22 0.96 1ulqA1 SER 230 H -0.03 0.10 0.26 -0.55 8.46 8.25 1ulqA1 SER 230 HA 0.00 0.31 0.95 -0.75 4.49 5.00 1ulqA1 SER 230 HB2 0.00 0.03 0.14 -0.04 3.95 4.08 1ulqA1 SER 230 HB3 -0.01 0.25 -0.03 -0.04 3.93 4.10 1ulqA1 LEU 231 H 0.01 0.25 0.16 -0.55 8.37 8.25 1ulqA1 LEU 231 HA 0.03 0.12 0.44 -0.75 4.35 4.18 1ulqA1 LEU 231 HB2 0.02 0.07 0.11 -0.04 1.64 1.80 1ulqA1 LEU 231 HB3 0.02 0.01 0.06 -0.04 1.64 1.69 1ulqA1 LEU 231 HG 0.03 -0.01 -0.04 -0.04 1.64 1.57 1ulqA1 LEU 231 HD13 0.04 0.01 -0.07 -0.04 0.93 0.88 1ulqA1 LEU 231 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 1ulqA1 GLU 232 H 0.01 0.07 -0.13 -0.55 8.60 8.01 1ulqA1 GLU 232 HA 0.01 0.15 0.47 -0.75 4.29 4.17 1ulqA1 GLU 232 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 1ulqA1 GLU 232 HB3 0.01 0.08 -0.10 -0.04 1.99 1.93 1ulqA1 GLU 232 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1ulqA1 GLU 232 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.28 1ulqA1 LYS 233 H 0.00 0.05 -0.14 -0.55 8.42 7.78 1ulqA1 LYS 233 HA 0.00 0.10 0.37 -0.75 4.32 4.05 1ulqA1 LYS 233 HB2 -0.01 -0.00 0.14 -0.04 1.87 1.96 1ulqA1 LYS 233 HB3 -0.00 0.05 0.03 -0.04 1.79 1.83 1ulqA1 LYS 233 HG2 -0.00 0.04 0.04 -0.04 1.46 1.49 1ulqA1 LYS 233 HG3 -0.00 -0.11 0.09 -0.04 1.46 1.39 1ulqA1 LYS 233 HD2 -0.02 0.03 0.12 -0.04 1.69 1.78 1ulqA1 LYS 233 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1ulqA1 LYS 233 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 1ulqA1 LYS 233 HE3 -0.01 -0.05 0.04 -0.04 2.99 2.93 1ulqA1 LEU 234 H 0.01 0.40 -0.26 -0.55 8.37 7.97 1ulqA1 LEU 234 HA 0.03 -0.01 0.30 -0.75 4.35 3.92 1ulqA1 LEU 234 HB2 0.03 0.20 0.14 -0.04 1.64 1.98 1ulqA1 LEU 234 HB3 0.05 0.02 -0.08 -0.04 1.64 1.58 1ulqA1 LEU 234 HG 0.07 -0.12 -0.06 -0.04 1.64 1.49 1ulqA1 LEU 234 HD13 0.05 0.03 -0.04 -0.04 0.93 0.92 1ulqA1 LEU 234 HD23 0.09 -0.05 -0.03 -0.04 0.89 0.86 1ulqA1 ALA 235 H 0.02 0.29 -0.50 -0.55 8.40 7.67 1ulqA1 ALA 235 HA 0.03 0.03 0.53 -0.75 4.34 4.17 1ulqA1 ALA 235 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1ulqA1 ALA 236 H 0.02 0.38 -0.29 -0.55 8.40 7.96 1ulqA1 ALA 236 HA 0.01 0.09 0.58 -0.75 4.34 4.27 1ulqA1 ALA 236 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 1ulqA1 LEU 237 H 0.02 0.19 -0.36 -0.55 8.37 7.67 1ulqA1 LEU 237 HA 0.01 0.03 0.49 -0.75 4.35 4.13 1ulqA1 LEU 237 HB2 0.04 0.02 0.01 -0.04 1.64 1.66 1ulqA1 LEU 237 HB3 0.03 -0.11 0.08 -0.04 1.64 1.60 1ulqA1 LEU 237 HG 0.02 0.20 0.05 -0.04 1.64 1.87 1ulqA1 LEU 237 HD13 0.04 -0.04 0.01 -0.04 0.93 0.90 1ulqA1 LEU 237 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 1ulqA1 ARG 238 H 0.00 0.06 0.16 -0.55 8.46 8.13 1ulqA1 ARG 238 HA 0.01 0.25 0.77 -0.75 4.34 4.61 1ulqA1 ARG 238 HB2 -0.01 -0.06 0.09 -0.04 1.90 1.88 1ulqA1 ARG 238 HB3 -0.00 0.04 0.07 -0.04 1.80 1.87 1ulqA1 ARG 238 HG2 -0.00 -0.03 0.03 -0.04 1.67 1.63 1ulqA1 ARG 238 HG3 0.00 0.10 -0.06 -0.04 1.67 1.67 1ulqA1 ARG 238 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.18 1ulqA1 ARG 238 HD3 -0.00 0.05 0.02 -0.04 3.22 3.24 1ulqA1 PRO 239 HA 0.05 0.13 0.18 -0.51 4.44 4.29 1ulqA1 PRO 239 HB2 0.02 -0.04 -0.03 -0.04 2.28 2.18 1ulqA1 PRO 239 HB3 0.05 -0.14 -0.07 -0.04 2.02 1.81 1ulqA1 PRO 239 HG2 0.02 -0.00 0.01 -0.04 2.03 2.02 1ulqA1 PRO 239 HG3 0.03 0.16 -0.24 -0.04 2.03 1.95 1ulqA1 PRO 239 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 1ulqA1 PRO 239 HD3 0.02 0.28 0.17 -0.04 3.65 4.08 1ulqA1 VAL 240 H 0.03 0.46 0.34 -0.55 8.24 8.52 1ulqA1 VAL 240 HA -0.17 0.30 0.97 -0.75 4.13 4.47 1ulqA1 VAL 240 HB -0.50 -0.04 -0.02 -0.04 2.12 1.51 1ulqA1 VAL 240 HG13 -0.52 0.00 0.02 -0.04 0.97 0.43 1ulqA1 VAL 240 HG23 -0.06 0.03 -0.00 -0.04 0.95 0.88 1ulqA1 PHE 241 H 0.11 0.01 0.13 -0.55 8.34 8.03 1ulqA1 PHE 241 HA 0.01 0.30 0.98 -0.75 4.62 5.17 1ulqA1 PHE 241 HB2 -0.03 0.02 -0.07 -0.04 3.15 3.04 1ulqA1 PHE 241 HB3 -0.02 -0.06 -0.09 -0.04 3.06 2.86 1ulqA1 PHE 241 HD2 0.03 0.02 -0.04 -0.04 7.28 7.25 1ulqA1 PHE 241 HE2 0.14 0.05 -0.10 -0.04 7.38 7.42 1ulqA1 PHE 241 HZ 0.19 0.11 -0.05 -0.04 7.32 7.53 1ulqA1 ARG 242 H 0.07 0.06 -0.08 -0.55 8.46 7.97 1ulqA1 ARG 242 HA 0.04 0.15 0.60 -0.75 4.34 4.38 1ulqA1 ARG 242 HB2 0.07 0.05 -0.26 -0.04 1.90 1.72 1ulqA1 ARG 242 HB3 0.05 -0.16 0.04 -0.04 1.80 1.69 1ulqA1 ARG 242 HG2 0.02 0.17 -0.20 -0.04 1.67 1.62 1ulqA1 ARG 242 HG3 0.03 0.03 0.05 -0.04 1.67 1.74 1ulqA1 ARG 242 HD2 0.02 -0.08 -0.05 -0.04 3.22 3.07 1ulqA1 ARG 242 HD3 0.01 0.07 -0.03 -0.04 3.22 3.23 1ulqA1 GLU 243 H 0.01 0.17 0.05 -0.55 8.60 8.29 1ulqA1 GLU 243 HA 0.01 0.02 0.39 -0.75 4.29 3.95 1ulqA1 GLU 243 HB2 0.01 0.02 0.11 -0.04 2.09 2.18 1ulqA1 GLU 243 HB3 0.00 0.07 0.01 -0.04 1.99 2.02 1ulqA1 GLU 243 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 1ulqA1 GLU 243 HG3 -0.00 0.05 0.02 -0.04 2.34 2.37 1ulqA1 GLY 244 H 0.01 0.13 0.24 -0.55 8.43 8.26 1ulqA1 GLY 244 HA2 0.01 0.04 0.39 -0.51 4.01 3.94 1ulqA1 GLY 244 HA3 0.01 0.08 0.51 -0.51 4.01 4.09 1ulqA1 GLY 245 H 0.02 0.16 -0.06 -0.55 8.43 8.01 1ulqA1 GLY 245 HA2 0.02 0.12 0.44 -0.51 4.01 4.08 1ulqA1 GLY 245 HA3 0.04 -0.09 0.37 -0.51 4.01 3.82 1ulqA1 THR 246 H 0.04 -0.10 0.20 -0.55 8.28 7.88 1ulqA1 THR 246 HA 0.04 0.30 0.94 -0.75 4.39 4.91 1ulqA1 THR 246 HB 0.02 0.11 -0.12 -0.04 4.32 4.29 1ulqA1 THR 246 HG23 0.01 0.00 -0.01 -0.04 1.22 1.18 1ulqA1 VAL 247 H 0.08 -0.06 0.18 -0.55 8.24 7.89 1ulqA1 VAL 247 HA 0.11 0.13 0.66 -0.75 4.13 4.28 1ulqA1 VAL 247 HB 0.20 -0.08 0.19 -0.04 2.12 2.39 1ulqA1 VAL 247 HG13 0.24 0.02 -0.12 -0.04 0.97 1.06 1ulqA1 VAL 247 HG23 -0.06 -0.01 -0.03 -0.04 0.95 0.81 1ulqA1 THR 248 H 0.14 0.14 0.17 -0.55 8.28 8.19 1ulqA1 THR 248 HA 0.09 0.23 0.88 -0.75 4.39 4.84 1ulqA1 THR 248 HB 0.06 0.03 -0.00 -0.04 4.32 4.36 1ulqA1 THR 248 HG23 0.06 0.10 -0.45 -0.04 1.22 0.88 1ulqA1 ALA 249 H 0.05 0.29 0.12 -0.55 8.40 8.32 1ulqA1 ALA 249 HA 0.14 0.08 0.36 -0.75 4.34 4.16 1ulqA1 ALA 249 HB3 0.03 0.03 0.09 -0.04 1.41 1.53 1ulqA1 GLY 250 H 0.08 -0.04 -0.42 -0.55 8.43 7.51 1ulqA1 GLY 250 HA2 0.09 0.21 0.52 -0.51 4.01 4.31 1ulqA1 GLY 250 HA3 0.07 0.03 0.24 -0.51 4.01 3.85 1ulqA1 ASN 251 H 0.12 0.09 -0.16 -0.55 8.53 8.03 1ulqA1 ASN 251 HA 0.12 0.27 0.88 -0.75 4.76 5.28 1ulqA1 ASN 251 HB2 0.10 -0.10 0.15 -0.04 2.88 2.99 1ulqA1 ASN 251 HB3 0.10 0.07 -0.08 -0.04 2.79 2.85 1ulqA1 ASN 251 HD21 0.08 0.27 0.18 -0.04 7.03 7.52 1ulqA1 ASN 251 HD22 0.08 0.05 -0.01 -0.04 7.74 7.81 1ulqA1 SER 252 H 0.10 0.48 -0.54 -0.55 8.46 7.95 1ulqA1 SER 252 HA -0.04 -0.12 0.70 -0.75 4.49 4.27 1ulqA1 SER 252 HB2 -0.09 0.10 0.10 -0.04 3.95 4.03 1ulqA1 SER 252 HB3 0.46 -0.18 0.04 -0.04 3.93 4.21 1ulqA1 SER 253 H -0.39 0.35 0.14 -0.55 8.46 8.01 1ulqA1 SER 253 HA -0.04 0.18 0.42 -0.75 4.49 4.29 1ulqA1 SER 253 HB2 -0.00 0.01 0.00 -0.04 3.95 3.92 1ulqA1 SER 253 HB3 -0.14 0.09 0.01 -0.04 3.93 3.86 1ulqA1 PRO 254 HA 0.02 0.15 0.74 -0.51 4.44 4.85 1ulqA1 PRO 254 HB2 0.04 -0.03 0.17 -0.04 2.28 2.41 1ulqA1 PRO 254 HB3 0.04 0.13 0.08 -0.04 2.02 2.23 1ulqA1 PRO 254 HG2 0.03 -0.14 -0.18 -0.04 2.03 1.70 1ulqA1 PRO 254 HG3 0.04 0.15 -0.05 -0.04 2.03 2.14 1ulqA1 PRO 254 HD2 0.02 0.03 0.15 -0.04 3.68 3.83 1ulqA1 PRO 254 HD3 0.02 0.39 0.18 -0.04 3.65 4.19 1ulqA1 LEU 255 H 0.04 0.18 0.21 -0.55 8.37 8.25 1ulqA1 LEU 255 HA 0.01 0.15 0.81 -0.75 4.35 4.56 1ulqA1 LEU 255 HB2 0.09 -0.04 0.15 -0.04 1.64 1.80 1ulqA1 LEU 255 HB3 0.11 0.01 0.07 -0.04 1.64 1.79 1ulqA1 LEU 255 HG 0.01 -0.04 -0.03 -0.04 1.64 1.54 1ulqA1 LEU 255 HD13 -0.08 0.01 0.00 -0.04 0.93 0.82 1ulqA1 LEU 255 HD23 0.01 0.03 0.02 -0.04 0.89 0.90 1ulqA1 ASN 256 H 0.00 0.19 0.07 -0.55 8.53 8.25 1ulqA1 ASN 256 HA 0.03 0.16 0.70 -0.75 4.76 4.90 1ulqA1 ASN 256 HB2 0.02 -0.16 -0.27 -0.04 2.88 2.43 1ulqA1 ASN 256 HB3 0.01 0.29 0.11 -0.04 2.79 3.16 1ulqA1 ASN 256 HD21 0.03 0.02 -0.22 -0.04 7.03 6.82 1ulqA1 ASN 256 HD22 0.02 0.22 -0.46 -0.04 7.74 7.47 1ulqA1 ASP 257 H -0.01 0.54 0.23 -0.55 8.40 8.61 1ulqA1 ASP 257 HA -0.03 0.22 1.11 -0.75 4.63 5.18 1ulqA1 ASP 257 HB2 -0.03 -0.06 0.03 -0.04 2.71 2.62 1ulqA1 ASP 257 HB3 -0.03 0.13 0.07 -0.04 2.70 2.83 1ulqA1 GLY 258 H -0.01 0.46 0.34 -0.55 8.43 8.68 1ulqA1 GLY 258 HA2 -0.00 0.19 0.37 -0.51 4.01 4.06 1ulqA1 GLY 258 HA3 0.00 0.09 0.37 -0.51 4.01 3.97 1ulqA1 ALA 259 H 0.01 0.40 0.19 -0.55 8.40 8.46 1ulqA1 ALA 259 HA 0.01 0.11 0.77 -0.75 4.34 4.48 1ulqA1 ALA 259 HB3 0.02 0.02 -0.07 -0.04 1.41 1.34 1ulqA1 ALA 260 H 0.02 0.61 0.42 -0.55 8.40 8.90 1ulqA1 ALA 260 HA 0.03 0.24 0.91 -0.75 4.34 4.77 1ulqA1 ALA 260 HB3 0.02 0.01 -0.13 -0.04 1.41 1.28 1ulqA1 ALA 261 H 0.04 0.80 0.34 -0.55 8.40 9.04 1ulqA1 ALA 261 HA 0.03 0.10 0.90 -0.75 4.34 4.61 1ulqA1 ALA 261 HB3 0.03 0.02 -0.17 -0.04 1.41 1.25 1ulqA1 VAL 262 H 0.03 0.77 0.42 -0.55 8.24 8.91 1ulqA1 VAL 262 HA 0.04 0.28 1.14 -0.75 4.13 4.83 1ulqA1 VAL 262 HB 0.03 -0.02 0.04 -0.04 2.12 2.13 1ulqA1 VAL 262 HG13 0.02 -0.05 0.11 -0.04 0.97 1.01 1ulqA1 VAL 262 HG23 0.02 0.03 -0.16 -0.04 0.95 0.80 1ulqA1 LEU 263 H 0.04 0.70 0.30 -0.55 8.37 8.86 1ulqA1 LEU 263 HA 0.04 0.16 1.02 -0.75 4.35 4.82 1ulqA1 LEU 263 HB2 0.05 -0.01 -0.02 -0.04 1.64 1.61 1ulqA1 LEU 263 HB3 0.04 -0.05 0.09 -0.04 1.64 1.67 1ulqA1 LEU 263 HG 0.04 -0.04 -0.12 -0.04 1.64 1.48 1ulqA1 LEU 263 HD13 0.02 0.02 -0.16 -0.04 0.93 0.78 1ulqA1 LEU 263 HD23 -0.01 0.04 -0.15 -0.04 0.89 0.73 1ulqA1 LEU 264 H 0.04 0.65 0.40 -0.55 8.37 8.91 1ulqA1 LEU 264 HA 0.06 0.39 1.23 -0.75 4.35 5.29 1ulqA1 LEU 264 HB2 0.01 -0.09 -0.05 -0.04 1.64 1.47 1ulqA1 LEU 264 HB3 0.01 0.02 -0.12 -0.04 1.64 1.50 1ulqA1 LEU 264 HG 0.02 0.02 -0.30 -0.04 1.64 1.34 1ulqA1 LEU 264 HD13 0.02 -0.05 -0.16 -0.04 0.93 0.70 1ulqA1 LEU 264 HD23 -0.08 -0.02 -0.19 -0.04 0.89 0.56 1ulqA1 VAL 265 H 0.10 0.68 0.42 -0.55 8.24 8.89 1ulqA1 VAL 265 HA -0.08 0.25 1.02 -0.75 4.13 4.57 1ulqA1 VAL 265 HB -0.03 -0.04 -0.21 -0.04 2.12 1.79 1ulqA1 VAL 265 HG13 0.13 0.05 -0.15 -0.04 0.97 0.96 1ulqA1 VAL 265 HG23 -0.55 -0.03 0.11 -0.04 0.95 0.45 1ulqA1 SER 266 H -0.06 0.46 0.37 -0.55 8.46 8.68 1ulqA1 SER 266 HA -0.11 0.40 0.74 -0.75 4.49 4.76 1ulqA1 SER 266 HB2 -0.04 0.06 0.22 -0.04 3.95 4.15 1ulqA1 SER 266 HB3 0.01 0.11 0.28 -0.04 3.93 4.28 1ulqA1 ASP 267 H -0.45 0.46 0.33 -0.55 8.40 8.20 1ulqA1 ASP 267 HA -1.70 0.09 0.37 -0.75 4.63 2.64 1ulqA1 ASP 267 HB2 -1.27 0.01 0.05 -0.04 2.71 1.46 1ulqA1 ASP 267 HB3 -1.30 0.12 0.10 -0.04 2.70 1.58 1ulqA1 ASP 268 H -0.20 0.13 -0.07 -0.55 8.40 7.71 1ulqA1 ASP 268 HA -0.10 0.09 0.41 -0.75 4.63 4.27 1ulqA1 ASP 268 HB2 -0.03 0.04 0.03 -0.04 2.71 2.71 1ulqA1 ASP 268 HB3 -0.06 0.03 0.10 -0.04 2.70 2.73 1ulqA1 TYR 269 H 0.05 0.10 -0.35 -0.55 8.29 7.55 1ulqA1 TYR 269 HA 0.08 0.05 0.41 -0.75 4.56 4.35 1ulqA1 TYR 269 HB2 0.00 -0.08 0.13 -0.04 3.06 3.07 1ulqA1 TYR 269 HB3 -0.02 0.15 0.13 -0.04 2.98 3.20 1ulqA1 TYR 269 HD2 0.02 -0.00 -0.27 -0.04 7.15 6.86 1ulqA1 TYR 269 HE2 -0.18 0.03 -0.08 -0.04 6.85 6.59 1ulqA1 ALA 270 H 0.07 0.58 -0.08 -0.55 8.40 8.42 1ulqA1 ALA 270 HA 0.30 0.01 0.36 -0.75 4.34 4.25 1ulqA1 ALA 270 HB3 0.23 0.08 0.04 -0.04 1.41 1.73 1ulqA1 LYS 271 H -0.02 0.50 -0.21 -0.55 8.42 8.14 1ulqA1 LYS 271 HA 0.10 0.05 0.42 -0.75 4.32 4.13 1ulqA1 LYS 271 HB2 -0.03 0.08 0.15 -0.04 1.87 2.04 1ulqA1 LYS 271 HB3 0.01 -0.05 0.00 -0.04 1.79 1.72 1ulqA1 LYS 271 HG2 0.12 -0.03 0.03 -0.04 1.46 1.54 1ulqA1 LYS 271 HG3 0.10 0.05 0.03 -0.04 1.46 1.60 1ulqA1 LYS 271 HD2 -0.04 -0.02 -0.06 -0.04 1.69 1.53 1ulqA1 LYS 271 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.62 1ulqA1 LYS 271 HE2 0.16 -0.01 -0.02 -0.04 2.99 3.07 1ulqA1 LYS 271 HE3 0.17 0.03 -0.04 -0.04 2.99 3.10 1ulqA1 ALA 272 H -0.03 0.39 -0.21 -0.55 8.40 8.01 1ulqA1 ALA 272 HA -0.13 0.01 0.46 -0.75 4.34 3.92 1ulqA1 ALA 272 HB3 -0.21 -0.01 0.13 -0.04 1.41 1.28 1ulqA1 HIS 273 H 0.05 0.35 -0.35 -0.55 8.41 7.91 1ulqA1 HIS 273 HA -0.07 0.20 1.02 -0.75 4.63 5.02 1ulqA1 HIS 273 HB2 -0.04 0.03 0.03 -0.04 3.26 3.24 1ulqA1 HIS 273 HB3 -0.02 0.02 0.14 -0.04 3.20 3.30 1ulqA1 HIS 273 HD2 -0.99 0.16 0.00 -0.04 6.97 6.10 1ulqA1 HIS 273 HE1 -0.15 -0.06 -0.03 -0.04 7.75 7.47 1ulqA1 GLY 274 H 0.05 0.25 -0.23 -0.55 8.43 7.95 1ulqA1 GLY 274 HA2 0.07 -0.02 0.28 -0.51 4.01 3.83 1ulqA1 GLY 274 HA3 0.05 -0.02 0.34 -0.51 4.01 3.88 1ulqA1 LEU 275 H 0.17 0.38 -0.10 -0.55 8.37 8.27 1ulqA1 LEU 275 HA 0.11 0.16 0.69 -0.75 4.35 4.56 1ulqA1 LEU 275 HB2 0.24 -0.15 0.09 -0.04 1.64 1.77 1ulqA1 LEU 275 HB3 0.16 0.02 -0.08 -0.04 1.64 1.71 1ulqA1 LEU 275 HG 0.21 0.01 -0.14 -0.04 1.64 1.68 1ulqA1 LEU 275 HD13 0.21 -0.04 -0.13 -0.04 0.93 0.93 1ulqA1 LEU 275 HD23 0.11 0.03 -0.08 -0.04 0.89 0.90 1ulqA1 ARG 276 H 0.07 0.20 0.17 -0.55 8.46 8.35 1ulqA1 ARG 276 HA 0.06 0.08 0.58 -0.75 4.34 4.31 1ulqA1 ARG 276 HB2 0.02 -0.02 0.08 -0.04 1.90 1.94 1ulqA1 ARG 276 HB3 0.01 -0.00 0.17 -0.04 1.80 1.94 1ulqA1 ARG 276 HG2 -0.05 0.22 -0.33 -0.04 1.67 1.47 1ulqA1 ARG 276 HG3 -0.03 -0.07 0.01 -0.04 1.67 1.53 1ulqA1 ARG 276 HD2 -0.02 -0.07 0.01 -0.04 3.22 3.10 1ulqA1 ARG 276 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1ulqA1 PRO 277 HA -0.03 0.02 0.31 -0.51 4.44 4.23 1ulqA1 PRO 277 HB2 -0.56 -0.04 -0.10 -0.04 2.28 1.54 1ulqA1 PRO 277 HB3 -0.75 -0.02 -0.04 -0.04 2.02 1.17 1ulqA1 PRO 277 HG2 -1.06 -0.02 0.01 -0.04 2.03 0.92 1ulqA1 PRO 277 HG3 -0.01 0.05 -0.00 -0.04 2.03 2.04 1ulqA1 PRO 277 HD2 -0.16 0.04 0.16 -0.04 3.68 3.68 1ulqA1 PRO 277 HD3 0.06 0.29 0.32 -0.04 3.65 4.28 1ulqA1 LEU 278 H -0.09 0.61 0.41 -0.55 8.37 8.75 1ulqA1 LEU 278 HA -0.13 0.17 0.72 -0.75 4.35 4.36 1ulqA1 LEU 278 HB2 -0.09 0.07 0.05 -0.04 1.64 1.62 1ulqA1 LEU 278 HB3 -0.11 -0.11 -0.02 -0.04 1.64 1.36 1ulqA1 LEU 278 HG -0.21 -0.04 -0.14 -0.04 1.64 1.21 1ulqA1 LEU 278 HD13 -0.17 0.03 -0.02 -0.04 0.93 0.74 1ulqA1 LEU 278 HD23 -0.35 -0.02 -0.18 -0.04 0.89 0.30 1ulqA1 ALA 279 H -0.14 0.25 0.32 -0.55 8.40 8.28 1ulqA1 ALA 279 HA -0.18 0.16 0.45 -0.75 4.34 4.02 1ulqA1 ALA 279 HB3 -0.07 0.01 -0.16 -0.04 1.41 1.15 1ulqA1 ARG 280 H -0.07 0.69 0.30 -0.55 8.46 8.83 1ulqA1 ARG 280 HA 0.11 0.14 1.02 -0.75 4.34 4.86 1ulqA1 ARG 280 HB2 -0.11 0.01 -0.05 -0.04 1.90 1.71 1ulqA1 ARG 280 HB3 -0.09 0.12 0.05 -0.04 1.80 1.84 1ulqA1 ARG 280 HG2 0.14 -0.09 -0.21 -0.04 1.67 1.46 1ulqA1 ARG 280 HG3 0.27 0.12 -0.33 -0.04 1.67 1.69 1ulqA1 ARG 280 HD2 0.29 0.05 -0.07 -0.04 3.22 3.45 1ulqA1 ARG 280 HD3 0.53 -0.00 -0.08 -0.04 3.22 3.62 1ulqA1 VAL 281 H 0.24 0.60 0.27 -0.55 8.24 8.81 1ulqA1 VAL 281 HA 0.13 0.04 0.67 -0.75 4.13 4.22 1ulqA1 VAL 281 HB 0.17 0.03 0.18 -0.04 2.12 2.46 1ulqA1 VAL 281 HG13 0.10 -0.01 -0.21 -0.04 0.97 0.80 1ulqA1 VAL 281 HG23 -0.00 -0.01 -0.08 -0.04 0.95 0.81 1ulqA1 ARG 282 H 0.16 0.38 0.39 -0.55 8.46 8.84 1ulqA1 ARG 282 HA 0.16 0.12 0.62 -0.75 4.34 4.49 1ulqA1 ARG 282 HB2 0.12 0.00 -0.09 -0.04 1.90 1.88 1ulqA1 ARG 282 HB3 0.06 -0.01 -0.09 -0.04 1.80 1.73 1ulqA1 ARG 282 HG2 0.14 0.01 -0.05 -0.04 1.67 1.73 1ulqA1 ARG 282 HG3 0.20 -0.03 -0.11 -0.04 1.67 1.68 1ulqA1 ARG 282 HD2 -0.00 -0.00 -0.05 -0.04 3.22 3.12 1ulqA1 ARG 282 HD3 0.04 0.02 -0.01 -0.04 3.22 3.23 1ulqA1 ALA 283 H 0.13 0.29 0.25 -0.55 8.40 8.52 1ulqA1 ALA 283 HA 0.21 0.16 0.59 -0.75 4.34 4.56 1ulqA1 ALA 283 HB3 0.04 0.05 -0.16 -0.04 1.41 1.29 1ulqA1 ILE 284 H 0.16 0.31 0.19 -0.55 8.25 8.35 1ulqA1 ILE 284 HA 0.07 0.23 1.12 -0.75 4.18 4.85 1ulqA1 ILE 284 HB 0.12 0.01 0.01 -0.04 1.89 1.99 1ulqA1 ILE 284 HG12 0.03 -0.01 -0.14 -0.04 1.49 1.33 1ulqA1 ILE 284 HG13 0.22 -0.11 -0.57 -0.04 1.21 0.71 1ulqA1 ILE 284 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.83 1ulqA1 ILE 284 HD13 -0.06 -0.00 -0.08 -0.04 0.88 0.70 1ulqA1 ALA 285 H 0.05 0.53 0.34 -0.55 8.40 8.77 1ulqA1 ALA 285 HA 0.04 0.13 0.72 -0.75 4.34 4.48 1ulqA1 ALA 285 HB3 0.04 0.06 -0.12 -0.04 1.41 1.35 1ulqA1 VAL 286 H 0.03 0.30 0.21 -0.55 8.24 8.23 1ulqA1 VAL 286 HA 0.02 0.25 1.03 -0.75 4.13 4.67 1ulqA1 VAL 286 HB 0.01 -0.02 -0.02 -0.04 2.12 2.05 1ulqA1 VAL 286 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.79 1ulqA1 VAL 286 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.89 1ulqA1 ALA 287 H 0.02 0.58 0.37 -0.55 8.40 8.82 1ulqA1 ALA 287 HA 0.02 0.12 0.67 -0.75 4.34 4.39 1ulqA1 ALA 287 HB3 0.03 0.04 -0.21 -0.04 1.41 1.23 1ulqA1 GLY 288 H 0.01 0.18 0.18 -0.55 8.43 8.25 1ulqA1 GLY 288 HA2 -0.00 0.17 1.05 -0.51 4.01 4.72 1ulqA1 GLY 288 HA3 -0.00 0.05 0.37 -0.51 4.01 3.91 1ulqA1 VAL 289 H -0.01 0.67 0.09 -0.55 8.24 8.44 1ulqA1 VAL 289 HA 0.00 0.17 0.63 -0.75 4.13 4.18 1ulqA1 VAL 289 HB 0.01 0.04 -0.04 -0.04 2.12 2.08 1ulqA1 VAL 289 HG13 0.01 -0.00 -0.46 -0.04 0.97 0.48 1ulqA1 VAL 289 HG23 -0.01 -0.02 -0.39 -0.04 0.95 0.49 1ulqA1 PRO 290 HA -0.04 0.20 0.49 -0.51 4.44 4.57 1ulqA1 PRO 290 HB2 0.04 -0.10 -0.02 -0.04 2.28 2.16 1ulqA1 PRO 290 HB3 0.05 0.11 0.09 -0.04 2.02 2.22 1ulqA1 PRO 290 HG2 0.02 -0.06 0.02 -0.04 2.03 1.97 1ulqA1 PRO 290 HG3 0.02 0.10 0.04 -0.04 2.03 2.15 1ulqA1 PRO 290 HD2 0.01 0.11 0.14 -0.04 3.68 3.90 1ulqA1 PRO 290 HD3 0.02 0.18 0.10 -0.04 3.65 3.91 1ulqA1 PRO 291 HA -0.01 -0.05 0.17 -0.51 4.44 4.03 1ulqA1 PRO 291 HB2 0.02 -0.03 0.06 -0.04 2.28 2.29 1ulqA1 PRO 291 HB3 0.05 -0.01 0.03 -0.04 2.02 2.05 1ulqA1 PRO 291 HG2 -0.64 0.07 0.09 -0.04 2.03 1.51 1ulqA1 PRO 291 HG3 -0.23 0.30 0.07 -0.04 2.03 2.13 1ulqA1 PRO 291 HD2 -0.10 0.07 0.19 -0.04 3.68 3.79 1ulqA1 PRO 291 HD3 -0.22 0.23 0.25 -0.04 3.65 3.87 1ulqA1 ARG 292 H 0.04 0.19 -0.19 -0.55 8.46 7.95 1ulqA1 ARG 292 HA 0.03 0.00 0.35 -0.75 4.34 3.97 1ulqA1 ARG 292 HB2 0.02 0.02 0.09 -0.04 1.90 1.98 1ulqA1 ARG 292 HB3 0.05 -0.02 0.10 -0.04 1.80 1.89 1ulqA1 ARG 292 HG2 0.06 0.05 -0.01 -0.04 1.67 1.73 1ulqA1 ARG 292 HG3 0.03 -0.04 -0.15 -0.04 1.67 1.47 1ulqA1 ARG 292 HD2 0.02 0.06 -0.06 -0.04 3.22 3.20 1ulqA1 ARG 292 HD3 0.01 0.01 -0.22 -0.04 3.22 2.98 1ulqA1 ILE 293 H 0.01 0.50 -0.61 -0.55 8.25 7.60 1ulqA1 ILE 293 HA -0.02 0.18 0.76 -0.75 4.18 4.34 1ulqA1 ILE 293 HB 0.02 -0.09 0.16 -0.04 1.89 1.94 1ulqA1 ILE 293 HG12 0.02 -0.07 -0.14 -0.04 1.49 1.26 1ulqA1 ILE 293 HG13 0.01 0.09 -0.08 -0.04 1.21 1.19 1ulqA1 ILE 293 HG23 0.02 0.02 -0.16 -0.04 0.93 0.76 1ulqA1 ILE 293 HD13 0.03 0.02 -0.03 -0.04 0.88 0.85 1ulqA1 MET 294 H -0.01 0.40 -0.02 -0.55 8.47 8.29 1ulqA1 MET 294 HA -0.01 0.14 0.29 -0.75 4.52 4.18 1ulqA1 MET 294 HB2 -0.01 0.14 0.16 -0.04 2.15 2.41 1ulqA1 MET 294 HB3 -0.00 0.01 0.24 -0.04 2.03 2.24 1ulqA1 MET 294 HG2 0.01 -0.14 0.06 -0.04 2.63 2.52 1ulqA1 MET 294 HG3 -0.02 0.02 0.04 -0.04 2.56 2.56 1ulqA1 MET 294 HE3 -0.01 -0.05 -0.14 -0.04 2.10 1.86 1ulqA1 GLY 295 H -0.04 0.08 -0.56 -0.55 8.43 7.36 1ulqA1 GLY 295 HA2 -0.03 -0.06 0.26 -0.51 4.01 3.67 1ulqA1 GLY 295 HA3 -0.07 0.01 0.21 -0.51 4.01 3.64 1ulqA1 ILE 296 H -0.05 0.43 -0.34 -0.55 8.25 7.75 1ulqA1 ILE 296 HA -0.15 0.07 0.45 -0.75 4.18 3.80 1ulqA1 ILE 296 HB -0.01 0.12 0.05 -0.04 1.89 2.01 1ulqA1 ILE 296 HG12 -0.16 -0.08 -0.11 -0.04 1.49 1.10 1ulqA1 ILE 296 HG13 0.07 0.05 -0.05 -0.04 1.21 1.24 1ulqA1 ILE 296 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.71 1ulqA1 ILE 296 HD13 -0.25 0.02 -0.11 -0.04 0.88 0.51 1ulqA1 GLY 297 H -0.03 0.52 -0.29 -0.55 8.43 8.08 1ulqA1 GLY 297 HA2 0.00 -0.02 0.05 -0.51 4.01 3.54 1ulqA1 GLY 297 HA3 -0.00 0.21 0.21 -0.51 4.01 3.92 1ulqA1 PRO 298 HA 0.11 -0.01 0.26 -0.51 4.44 4.30 1ulqA1 PRO 298 HB2 -0.12 0.06 -0.11 -0.04 2.28 2.07 1ulqA1 PRO 298 HB3 0.18 -0.01 -0.11 -0.04 2.02 2.03 1ulqA1 PRO 298 HG2 -0.06 0.03 -0.16 -0.04 2.03 1.80 1ulqA1 PRO 298 HG3 0.03 -0.06 -0.48 -0.04 2.03 1.48 1ulqA1 PRO 298 HD2 -0.09 0.20 -0.30 -0.04 3.68 3.44 1ulqA1 PRO 298 HD3 -0.03 0.00 -0.13 -0.04 3.65 3.45 1ulqA1 VAL 299 H -0.03 0.62 -0.22 -0.55 8.24 8.05 1ulqA1 VAL 299 HA 0.34 0.01 0.32 -0.75 4.13 4.04 1ulqA1 VAL 299 HB -0.00 0.12 0.08 -0.04 2.12 2.29 1ulqA1 VAL 299 HG13 0.09 -0.00 -0.21 -0.04 0.97 0.80 1ulqA1 VAL 299 HG23 -0.24 -0.01 0.03 -0.04 0.95 0.68 1ulqA1 PRO 300 HA 0.08 0.08 0.48 -0.51 4.44 4.57 1ulqA1 PRO 300 HB2 0.04 0.02 -0.07 -0.04 2.28 2.24 1ulqA1 PRO 300 HB3 0.04 0.03 0.03 -0.04 2.02 2.08 1ulqA1 PRO 300 HG2 0.04 0.07 -0.13 -0.04 2.03 1.97 1ulqA1 PRO 300 HG3 0.03 0.06 -0.14 -0.04 2.03 1.94 1ulqA1 PRO 300 HD2 0.03 0.27 -0.11 -0.04 3.68 3.83 1ulqA1 PRO 300 HD3 0.04 0.07 -0.01 -0.04 3.65 3.71 1ulqA1 ALA 301 H 0.09 0.38 -0.50 -0.55 8.40 7.83 1ulqA1 ALA 301 HA 0.06 0.06 0.23 -0.75 4.34 3.94 1ulqA1 ALA 301 HB3 0.07 0.03 -0.32 -0.04 1.41 1.16 1ulqA1 THR 302 H 0.20 0.75 -0.11 -0.55 8.28 8.57 1ulqA1 THR 302 HA 0.11 -0.02 0.34 -0.75 4.39 4.05 1ulqA1 THR 302 HB 0.42 0.13 0.06 -0.04 4.32 4.89 1ulqA1 THR 302 HG23 -0.02 -0.02 -0.20 -0.04 1.22 0.94 1ulqA1 ARG 303 H 0.15 0.50 -0.26 -0.55 8.46 8.29 1ulqA1 ARG 303 HA 0.06 0.02 0.38 -0.75 4.34 4.05 1ulqA1 ARG 303 HB2 0.11 0.04 0.06 -0.04 1.90 2.06 1ulqA1 ARG 303 HB3 0.08 0.07 0.10 -0.04 1.80 2.01 1ulqA1 ARG 303 HG2 0.04 0.01 -0.26 -0.04 1.67 1.42 1ulqA1 ARG 303 HG3 0.04 -0.03 -0.02 -0.04 1.67 1.62 1ulqA1 ARG 303 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.16 1ulqA1 ARG 303 HD3 0.06 0.00 -0.04 -0.04 3.22 3.20 1ulqA1 LYS 304 H 0.06 0.46 -0.28 -0.55 8.42 8.10 1ulqA1 LYS 304 HA 0.03 0.03 0.36 -0.75 4.32 3.99 1ulqA1 LYS 304 HB2 0.04 0.06 0.09 -0.04 1.87 2.02 1ulqA1 LYS 304 HB3 0.03 -0.03 -0.03 -0.04 1.79 1.73 1ulqA1 LYS 304 HG2 0.03 -0.05 0.03 -0.04 1.46 1.43 1ulqA1 LYS 304 HG3 0.04 0.21 0.07 -0.04 1.46 1.74 1ulqA1 LYS 304 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 1ulqA1 LYS 304 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 1ulqA1 LYS 304 HE2 0.03 -0.04 -0.15 -0.04 2.99 2.79 1ulqA1 LYS 304 HE3 0.03 -0.07 -0.14 -0.04 2.99 2.78 1ulqA1 ALA 305 H 0.05 0.52 -0.33 -0.55 8.40 8.09 1ulqA1 ALA 305 HA 0.03 0.06 0.18 -0.75 4.34 3.85 1ulqA1 ALA 305 HB3 0.04 0.00 -0.13 -0.04 1.41 1.28 1ulqA1 LEU 306 H 0.01 0.65 -0.19 -0.55 8.37 8.29 1ulqA1 LEU 306 HA -0.07 -0.01 0.23 -0.75 4.35 3.74 1ulqA1 LEU 306 HB2 -0.01 0.11 0.08 -0.04 1.64 1.79 1ulqA1 LEU 306 HB3 -0.05 0.11 -0.21 -0.04 1.64 1.45 1ulqA1 LEU 306 HG -0.05 0.10 -0.07 -0.04 1.64 1.59 1ulqA1 LEU 306 HD13 0.01 -0.05 -0.20 -0.04 0.93 0.65 1ulqA1 LEU 306 HD23 -0.17 -0.02 -0.29 -0.04 0.89 0.36 1ulqA1 GLU 307 H -0.00 0.54 -0.27 -0.55 8.60 8.32 1ulqA1 GLU 307 HA -0.03 0.03 0.42 -0.75 4.29 3.97 1ulqA1 GLU 307 HB2 0.00 0.03 0.11 -0.04 2.09 2.19 1ulqA1 GLU 307 HB3 0.00 0.10 0.12 -0.04 1.99 2.18 1ulqA1 GLU 307 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.30 1ulqA1 GLU 307 HG3 -0.00 -0.05 0.01 -0.04 2.34 2.25 1ulqA1 ARG 308 H -0.01 0.47 -0.26 -0.55 8.46 8.11 1ulqA1 ARG 308 HA -0.02 0.03 0.47 -0.75 4.34 4.06 1ulqA1 ARG 308 HB2 0.01 0.07 0.14 -0.04 1.90 2.09 1ulqA1 ARG 308 HB3 -0.00 -0.05 0.07 -0.04 1.80 1.78 1ulqA1 ARG 308 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.64 1ulqA1 ARG 308 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 1ulqA1 ARG 308 HD2 0.03 0.01 -0.07 -0.04 3.22 3.14 1ulqA1 ARG 308 HD3 0.03 -0.02 0.08 -0.04 3.22 3.27 1ulqA1 ALA 309 H -0.04 0.34 -0.43 -0.55 8.40 7.72 1ulqA1 ALA 309 HA -0.04 0.16 0.60 -0.75 4.34 4.31 1ulqA1 ALA 309 HB3 -0.06 -0.05 -0.05 -0.04 1.41 1.21 1ulqA1 GLY 310 H -0.06 0.29 -0.59 -0.55 8.43 7.53 1ulqA1 GLY 310 HA2 -0.06 0.02 0.32 -0.51 4.01 3.78 1ulqA1 GLY 310 HA3 -0.06 -0.02 0.33 -0.51 4.01 3.74 1ulqA1 LEU 311 H -0.11 0.58 -0.06 -0.55 8.37 8.23 1ulqA1 LEU 311 HA -0.18 0.18 0.82 -0.75 4.35 4.42 1ulqA1 LEU 311 HB2 -0.25 -0.08 -0.17 -0.04 1.64 1.10 1ulqA1 LEU 311 HB3 -0.36 -0.09 0.02 -0.04 1.64 1.18 1ulqA1 LEU 311 HG -0.31 0.17 -0.43 -0.04 1.64 1.03 1ulqA1 LEU 311 HD13 -0.90 -0.03 -0.14 -0.04 0.93 -0.18 1ulqA1 LEU 311 HD23 -0.50 0.08 -0.10 -0.04 0.89 0.33 1ulqA1 SER 312 H -0.14 0.19 0.12 -0.55 8.46 8.08 1ulqA1 SER 312 HA -0.04 0.22 0.81 -0.75 4.49 4.74 1ulqA1 SER 312 HB2 -0.05 0.03 0.03 -0.04 3.95 3.92 1ulqA1 SER 312 HB3 -0.00 -0.12 0.01 -0.04 3.93 3.78 1ulqA1 PHE 313 H 0.09 0.21 0.09 -0.55 8.34 8.17 1ulqA1 PHE 313 HA -0.20 0.07 0.28 -0.75 4.62 4.01 1ulqA1 PHE 313 HB2 -0.19 0.02 0.10 -0.04 3.15 3.03 1ulqA1 PHE 313 HB3 -0.14 0.04 0.02 -0.04 3.06 2.94 1ulqA1 PHE 313 HD2 -0.35 0.02 -0.15 -0.04 7.28 6.75 1ulqA1 PHE 313 HE2 -1.07 -0.03 -0.13 -0.04 7.38 6.11 1ulqA1 PHE 313 HZ -0.90 -0.05 -0.13 -0.04 7.32 6.19 1ulqA1 SER 314 H 0.05 0.03 -0.33 -0.55 8.46 7.67 1ulqA1 SER 314 HA 0.01 0.14 0.37 -0.75 4.49 4.25 1ulqA1 SER 314 HB2 0.02 0.05 0.09 -0.04 3.95 4.07 1ulqA1 SER 314 HB3 0.05 -0.02 0.05 -0.04 3.93 3.97 1ulqA1 ASP 315 H -0.12 0.62 -0.44 -0.55 8.40 7.92 1ulqA1 ASP 315 HA -0.00 0.13 0.66 -0.75 4.63 4.67 1ulqA1 ASP 315 HB2 -0.22 0.06 0.09 -0.04 2.71 2.59 1ulqA1 ASP 315 HB3 -0.15 0.01 0.08 -0.04 2.70 2.60 1ulqA1 LEU 316 H -0.23 0.36 -0.18 -0.55 8.37 7.77 1ulqA1 LEU 316 HA -0.05 0.05 0.43 -0.75 4.35 4.03 1ulqA1 LEU 316 HB2 -0.55 0.13 0.08 -0.04 1.64 1.26 1ulqA1 LEU 316 HB3 -0.32 -0.08 -0.08 -0.04 1.64 1.13 1ulqA1 LEU 316 HG -0.48 0.03 -0.01 -0.04 1.64 1.13 1ulqA1 LEU 316 HD13 -0.87 -0.03 -0.09 -0.04 0.93 -0.11 1ulqA1 LEU 316 HD23 -0.18 -0.02 -0.29 -0.04 0.89 0.37 1ulqA1 GLY 317 H -0.02 0.80 0.43 -0.55 8.43 9.10 1ulqA1 GLY 317 HA2 -0.04 0.19 0.89 -0.51 4.01 4.53 1ulqA1 GLY 317 HA3 -0.03 -0.05 0.38 -0.51 4.01 3.80 1ulqA1 LEU 318 H -0.08 0.21 0.15 -0.55 8.37 8.11 1ulqA1 LEU 318 HA -0.04 0.18 0.64 -0.75 4.35 4.38 1ulqA1 LEU 318 HB2 -0.04 -0.02 -0.32 -0.04 1.64 1.22 1ulqA1 LEU 318 HB3 -0.03 -0.12 -0.04 -0.04 1.64 1.40 1ulqA1 LEU 318 HG -0.02 -0.04 -0.00 -0.04 1.64 1.53 1ulqA1 LEU 318 HD13 -0.03 0.04 0.16 -0.04 0.93 1.06 1ulqA1 LEU 318 HD23 -0.04 0.00 -0.17 -0.04 0.89 0.64 1ulqA1 ILE 319 H -0.01 0.83 0.13 -0.55 8.25 8.65 1ulqA1 ILE 319 HA -0.04 0.17 1.14 -0.75 4.18 4.70 1ulqA1 ILE 319 HB 0.08 -0.07 -0.07 -0.04 1.89 1.79 1ulqA1 ILE 319 HG12 -0.29 0.07 -0.37 -0.04 1.49 0.86 1ulqA1 ILE 319 HG13 -0.11 -0.08 -0.55 -0.04 1.21 0.43 1ulqA1 ILE 319 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.68 1ulqA1 ILE 319 HD13 -0.23 0.02 -0.19 -0.04 0.88 0.43 1ulqA1 GLU 320 H 0.04 0.91 0.34 -0.55 8.60 9.34 1ulqA1 GLU 320 HA 0.07 0.06 0.91 -0.75 4.29 4.58 1ulqA1 GLU 320 HB2 0.04 0.10 0.22 -0.04 2.09 2.41 1ulqA1 GLU 320 HB3 0.05 -0.12 0.08 -0.04 1.99 1.95 1ulqA1 GLU 320 HG2 0.03 0.04 -0.12 -0.04 2.34 2.25 1ulqA1 GLU 320 HG3 0.03 0.17 -0.00 -0.04 2.34 2.50 1ulqA1 LEU 321 H 0.14 0.22 0.03 -0.55 8.37 8.21 1ulqA1 LEU 321 HA 0.16 0.25 0.87 -0.75 4.35 4.88 1ulqA1 LEU 321 HB2 0.39 0.03 -0.09 -0.04 1.64 1.93 1ulqA1 LEU 321 HB3 0.20 -0.02 0.09 -0.04 1.64 1.87 1ulqA1 LEU 321 HG 0.03 -0.01 -0.19 -0.04 1.64 1.42 1ulqA1 LEU 321 HD13 0.08 0.03 -0.10 -0.04 0.93 0.90 1ulqA1 LEU 321 HD23 -0.09 0.01 -0.09 -0.04 0.89 0.67 1ulqA1 ASN 322 H 0.04 0.51 0.22 -0.55 8.53 8.75 1ulqA1 ASN 322 HA -0.03 -0.04 0.34 -0.75 4.76 4.28 1ulqA1 ASN 322 HB2 -0.04 0.12 0.09 -0.04 2.88 3.01 1ulqA1 ASN 322 HB3 -0.08 -0.11 0.15 -0.04 2.79 2.71 1ulqA1 ASN 322 HD21 -1.10 0.01 -0.12 -0.04 7.03 5.79 1ulqA1 ASN 322 HD22 -0.28 -0.04 -0.09 -0.04 7.74 7.29 1ulqA1 GLU 323 H -0.05 -0.04 0.18 -0.55 8.60 8.14 1ulqA1 GLU 323 HA -0.02 0.18 0.68 -0.75 4.29 4.37 1ulqA1 GLU 323 HB2 0.02 -0.24 0.17 -0.04 2.09 2.00 1ulqA1 GLU 323 HB3 0.14 0.06 -0.06 -0.04 1.99 2.09 1ulqA1 GLU 323 HG2 0.25 0.23 -0.02 -0.04 2.34 2.77 1ulqA1 GLU 323 HG3 0.07 -0.06 0.17 -0.04 2.34 2.48 1ulqA1 ALA 324 H -0.09 0.31 0.08 -0.55 8.40 8.16 1ulqA1 ALA 324 HA -0.25 0.13 0.49 -0.75 4.34 3.95 1ulqA1 ALA 324 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 1ulqA1 PHE 325 H -0.01 0.17 0.04 -0.55 8.34 7.99 1ulqA1 PHE 325 HA -0.04 0.22 0.71 -0.75 4.62 4.75 1ulqA1 PHE 325 HB2 -0.12 -0.15 0.04 -0.04 3.15 2.88 1ulqA1 PHE 325 HB3 -0.09 -0.00 0.07 -0.04 3.06 3.00 1ulqA1 PHE 325 HD2 -0.07 -0.03 -0.10 -0.04 7.28 7.04 1ulqA1 PHE 325 HE2 -0.12 -0.01 -0.09 -0.04 7.38 7.12 1ulqA1 PHE 325 HZ -0.17 -0.09 -0.11 -0.04 7.32 6.91 1ulqA1 ALA 326 H 0.05 0.83 0.26 -0.55 8.40 8.99 1ulqA1 ALA 326 HA -0.54 0.05 0.35 -0.75 4.34 3.45 1ulqA1 ALA 326 HB3 -0.02 0.02 0.18 -0.04 1.41 1.55 1ulqA1 ALA 327 H -0.02 0.11 -0.13 -0.55 8.40 7.82 1ulqA1 ALA 327 HA -0.12 0.12 0.30 -0.75 4.34 3.89 1ulqA1 ALA 327 HB3 -0.07 -0.00 0.02 -0.04 1.41 1.32 1ulqA1 GLN 328 H -0.04 -0.01 -0.26 -0.55 8.47 7.61 1ulqA1 GLN 328 HA -0.16 0.08 0.37 -0.75 4.36 3.89 1ulqA1 GLN 328 HB2 -0.07 0.01 0.06 -0.04 2.15 2.11 1ulqA1 GLN 328 HB3 -0.03 -0.07 0.08 -0.04 2.02 1.96 1ulqA1 GLN 328 HG2 0.20 -0.13 0.09 -0.04 2.40 2.52 1ulqA1 GLN 328 HG3 -0.04 0.24 0.26 -0.04 2.39 2.81 1ulqA1 GLN 328 HE21 -0.05 0.23 0.10 -0.04 6.97 7.21 1ulqA1 GLN 328 HE22 -0.05 -0.61 0.24 -0.04 7.69 7.23 1ulqA1 ALA 329 H -0.22 0.55 0.00 -0.55 8.40 8.18 1ulqA1 ALA 329 HA -0.22 0.06 0.39 -0.75 4.34 3.81 1ulqA1 ALA 329 HB3 -0.39 0.01 0.06 -0.04 1.41 1.05 1ulqA1 LEU 330 H -0.42 0.63 -0.12 -0.55 8.37 7.92 1ulqA1 LEU 330 HA -0.17 0.02 0.36 -0.75 4.35 3.81 1ulqA1 LEU 330 HB2 -0.22 0.10 0.06 -0.04 1.64 1.55 1ulqA1 LEU 330 HB3 -0.12 -0.00 -0.04 -0.04 1.64 1.43 1ulqA1 LEU 330 HG -0.55 0.03 0.02 -0.04 1.64 1.10 1ulqA1 LEU 330 HD13 -0.02 -0.01 -0.21 -0.04 0.93 0.65 1ulqA1 LEU 330 HD23 0.14 0.00 -0.02 -0.04 0.89 0.97 1ulqA1 ALA 331 H -0.32 0.36 -0.35 -0.55 8.40 7.55 1ulqA1 ALA 331 HA -0.67 0.07 0.42 -0.75 4.34 3.41 1ulqA1 ALA 331 HB3 -0.70 0.03 0.04 -0.04 1.41 0.73 1ulqA1 VAL 332 H -0.40 0.49 -0.13 -0.55 8.24 7.64 1ulqA1 VAL 332 HA -0.56 -0.00 0.39 -0.75 4.13 3.20 1ulqA1 VAL 332 HB -0.49 0.19 0.18 -0.04 2.12 1.96 1ulqA1 VAL 332 HG13 -1.40 -0.02 -0.22 -0.04 0.97 -0.72 1ulqA1 VAL 332 HG23 -0.33 -0.00 0.00 -0.04 0.95 0.58 1ulqA1 LEU 333 H -0.33 0.58 -0.12 -0.55 8.37 7.95 1ulqA1 LEU 333 HA -0.12 -0.03 0.28 -0.75 4.35 3.73 1ulqA1 LEU 333 HB2 -0.07 0.09 0.09 -0.04 1.64 1.72 1ulqA1 LEU 333 HB3 0.04 0.20 -0.05 -0.04 1.64 1.80 1ulqA1 LEU 333 HG -0.04 0.14 -0.13 -0.04 1.64 1.57 1ulqA1 LEU 333 HD13 0.24 -0.03 -0.22 -0.04 0.93 0.88 1ulqA1 LEU 333 HD23 0.21 -0.02 -0.17 -0.04 0.89 0.86 1ulqA1 ARG 334 H -0.24 0.43 -0.40 -0.55 8.46 7.69 1ulqA1 ARG 334 HA -0.02 -0.00 0.40 -0.75 4.34 3.96 1ulqA1 ARG 334 HB2 -0.17 0.07 0.21 -0.04 1.90 1.97 1ulqA1 ARG 334 HB3 -0.10 0.06 0.13 -0.04 1.80 1.85 1ulqA1 ARG 334 HG2 0.27 0.00 0.02 -0.04 1.67 1.92 1ulqA1 ARG 334 HG3 0.08 -0.02 0.00 -0.04 1.67 1.69 1ulqA1 ARG 334 HD2 0.04 -0.04 0.02 -0.04 3.22 3.20 1ulqA1 ARG 334 HD3 -0.00 0.00 0.02 -0.04 3.22 3.19 1ulqA1 GLU 335 H -0.22 0.40 -0.09 -0.55 8.60 8.14 1ulqA1 GLU 335 HA 0.03 0.02 0.37 -0.75 4.29 3.96 1ulqA1 GLU 335 HB2 -0.31 0.12 0.13 -0.04 2.09 1.99 1ulqA1 GLU 335 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.89 1ulqA1 GLU 335 HG2 -0.07 0.11 0.07 -0.04 2.34 2.41 1ulqA1 GLU 335 HG3 -0.04 -0.08 0.02 -0.04 2.34 2.20 1ulqA1 TRP 336 H -0.11 0.35 -0.31 -0.55 7.97 7.35 1ulqA1 TRP 336 HA -0.31 0.06 0.51 -0.75 4.62 4.13 1ulqA1 TRP 336 HB2 -0.21 0.01 -0.02 -0.04 3.23 2.97 1ulqA1 TRP 336 HB3 -0.73 -0.04 -0.01 -0.04 3.23 2.40 1ulqA1 TRP 336 HD1 -0.23 0.05 -0.24 -0.04 7.22 6.76 1ulqA1 TRP 336 HE1 -0.02 -0.01 -0.13 -0.04 10.20 10.00 1ulqA1 TRP 336 HE3 0.09 0.01 -0.16 -0.04 7.59 7.48 1ulqA1 TRP 336 HZ2 0.10 0.00 -0.24 -0.04 7.44 7.27 1ulqA1 TRP 336 HZ3 0.17 -0.04 -0.18 -0.04 7.13 7.04 1ulqA1 TRP 336 HH2 0.12 -0.05 -0.18 -0.04 7.19 7.03 1ulqA1 SER 337 H 0.05 0.42 -0.43 -0.55 8.46 7.95 1ulqA1 SER 337 HA 0.04 0.02 0.31 -0.75 4.49 4.11 1ulqA1 SER 337 HB2 0.02 0.17 -0.03 -0.04 3.95 4.06 1ulqA1 SER 337 HB3 0.03 -0.11 0.19 -0.04 3.93 4.00 1ulqA1 LEU 338 H 0.10 0.50 -0.06 -0.55 8.37 8.37 1ulqA1 LEU 338 HA 0.11 0.19 0.89 -0.75 4.35 4.78 1ulqA1 LEU 338 HB2 0.29 -0.02 -0.09 -0.04 1.64 1.78 1ulqA1 LEU 338 HB3 0.23 -0.02 -0.19 -0.04 1.64 1.61 1ulqA1 LEU 338 HG 0.19 -0.01 -0.01 -0.04 1.64 1.76 1ulqA1 LEU 338 HD13 0.10 0.04 -0.29 -0.04 0.93 0.74 1ulqA1 LEU 338 HD23 0.40 -0.01 -0.11 -0.04 0.89 1.12 1ulqA1 SER 339 H 0.10 0.16 0.12 -0.55 8.46 8.30 1ulqA1 SER 339 HA 0.08 0.18 0.71 -0.75 4.49 4.69 1ulqA1 SER 339 HB2 0.05 0.12 0.02 -0.04 3.95 4.10 1ulqA1 SER 339 HB3 0.06 0.05 0.11 -0.04 3.93 4.11 1ulqA1 MET 340 H 0.10 0.19 0.11 -0.55 8.47 8.33 1ulqA1 MET 340 HA 0.13 0.10 0.30 -0.75 4.52 4.29 1ulqA1 MET 340 HB2 -0.00 0.04 0.09 -0.04 2.15 2.24 1ulqA1 MET 340 HB3 0.31 -0.02 0.08 -0.04 2.03 2.36 1ulqA1 MET 340 HG2 0.09 -0.06 0.05 -0.04 2.63 2.68 1ulqA1 MET 340 HG3 0.04 0.07 -0.23 -0.04 2.56 2.41 1ulqA1 MET 340 HE3 0.01 -0.02 -0.37 -0.04 2.10 1.68 1ulqA1 GLU 341 H 0.05 -0.10 -0.82 -0.55 8.60 7.18 1ulqA1 GLU 341 HA -0.01 0.22 0.59 -0.75 4.29 4.33 1ulqA1 GLU 341 HB2 0.03 -0.03 -0.08 -0.04 2.09 1.97 1ulqA1 GLU 341 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 1ulqA1 GLU 341 HG2 0.03 -0.11 -0.09 -0.04 2.34 2.12 1ulqA1 GLU 341 HG3 0.02 0.02 -0.05 -0.04 2.34 2.30 1ulqA1 ASP 342 H 0.06 0.59 -0.18 -0.55 8.40 8.32 1ulqA1 ASP 342 HA 0.04 -0.02 0.39 -0.75 4.63 4.29 1ulqA1 ASP 342 HB2 0.10 0.16 0.17 -0.04 2.71 3.10 1ulqA1 ASP 342 HB3 0.09 -0.09 0.05 -0.04 2.70 2.72 1ulqA1 GLN 343 H 0.02 0.11 0.21 -0.55 8.47 8.26 1ulqA1 GLN 343 HA -0.00 0.16 0.39 -0.75 4.36 4.15 1ulqA1 GLN 343 HB2 0.00 -0.02 0.09 -0.04 2.15 2.18 1ulqA1 GLN 343 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1ulqA1 GLN 343 HG2 -0.00 0.07 0.08 -0.04 2.40 2.50 1ulqA1 GLN 343 HG3 0.01 -0.06 0.14 -0.04 2.39 2.44 1ulqA1 GLN 343 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 1ulqA1 GLN 343 HE22 0.01 -0.04 0.04 -0.04 7.69 7.65 1ulqA1 ARG 344 H 0.02 -0.08 -0.47 -0.55 8.46 7.39 1ulqA1 ARG 344 HA -0.01 0.26 0.58 -0.75 4.34 4.41 1ulqA1 ARG 344 HB2 0.02 -0.06 -0.14 -0.04 1.90 1.67 1ulqA1 ARG 344 HB3 -0.03 -0.16 -0.23 -0.04 1.80 1.34 1ulqA1 ARG 344 HG2 -0.02 0.31 -0.16 -0.04 1.67 1.76 1ulqA1 ARG 344 HG3 -0.00 -0.13 -0.09 -0.04 1.67 1.41 1ulqA1 ARG 344 HD2 -0.07 -0.05 -0.36 -0.04 3.22 2.69 1ulqA1 ARG 344 HD3 -0.03 0.12 -0.03 -0.04 3.22 3.24 1ulqA1 LEU 345 H 0.04 0.29 -0.30 -0.55 8.37 7.85 1ulqA1 LEU 345 HA 0.08 0.17 0.64 -0.75 4.35 4.48 1ulqA1 LEU 345 HB2 0.13 -0.10 -0.01 -0.04 1.64 1.62 1ulqA1 LEU 345 HB3 0.05 0.17 -0.03 -0.04 1.64 1.80 1ulqA1 LEU 345 HG 0.11 -0.02 -0.16 -0.04 1.64 1.54 1ulqA1 LEU 345 HD13 0.25 0.03 -0.03 -0.04 0.93 1.14 1ulqA1 LEU 345 HD23 0.22 -0.01 -0.12 -0.04 0.89 0.93 1ulqA1 ASN 346 H 0.06 0.37 0.32 -0.55 8.53 8.74 1ulqA1 ASN 346 HA 0.03 0.00 0.33 -0.75 4.76 4.36 1ulqA1 ASN 346 HB2 -0.01 0.05 -0.13 -0.04 2.88 2.74 1ulqA1 ASN 346 HB3 0.01 0.04 -0.21 -0.04 2.79 2.59 1ulqA1 ASN 346 HD21 0.08 0.20 -0.14 -0.04 7.03 7.12 1ulqA1 ASN 346 HD22 0.04 -0.04 -0.05 -0.04 7.74 7.65 1ulqA1 PRO 347 HA -0.03 0.16 0.38 -0.51 4.44 4.44 1ulqA1 PRO 347 HB2 -0.06 0.02 -0.05 -0.04 2.28 2.14 1ulqA1 PRO 347 HB3 -0.03 0.19 0.00 -0.04 2.02 2.13 1ulqA1 PRO 347 HG2 -0.04 -0.05 -0.03 -0.04 2.03 1.86 1ulqA1 PRO 347 HG3 -0.03 0.07 -0.04 -0.04 2.03 1.99 1ulqA1 PRO 347 HD2 0.00 -0.05 0.03 -0.04 3.68 3.62 1ulqA1 PRO 347 HD3 -0.00 0.30 -0.30 -0.04 3.65 3.61 1ulqA1 ASN 348 H -0.03 0.08 -0.28 -0.55 8.53 7.75 1ulqA1 ASN 348 HA -0.11 0.32 0.90 -0.75 4.76 5.11 1ulqA1 ASN 348 HB2 -0.07 -0.02 -0.03 -0.04 2.88 2.71 1ulqA1 ASN 348 HB3 -0.55 -0.05 0.12 -0.04 2.79 2.27 1ulqA1 ASN 348 HD21 -0.26 0.06 -0.06 -0.04 7.03 6.73 1ulqA1 ASN 348 HD22 -0.33 -0.03 -0.08 -0.04 7.74 7.26 1ulqA1 GLY 349 H -0.00 0.39 -0.48 -0.55 8.43 7.78 1ulqA1 GLY 349 HA2 -0.01 0.04 0.34 -0.51 4.01 3.86 1ulqA1 GLY 349 HA3 0.06 0.19 0.75 -0.51 4.01 4.50 1ulqA1 GLY 350 H -0.02 0.09 0.18 -0.55 8.43 8.13 1ulqA1 GLY 350 HA2 0.02 0.30 0.89 -0.51 4.01 4.70 1ulqA1 GLY 350 HA3 0.02 -0.00 0.34 -0.51 4.01 3.86 1ulqA1 ALA 351 H -0.02 0.02 0.17 -0.55 8.40 8.03 1ulqA1 ALA 351 HA -0.02 0.13 0.31 -0.75 4.34 4.00 1ulqA1 ALA 351 HB3 -0.11 0.06 -0.02 -0.04 1.41 1.29 1ulqA1 ILE 352 H -0.00 -0.00 -0.33 -0.55 8.25 7.37 1ulqA1 ILE 352 HA -0.02 0.08 0.17 -0.75 4.18 3.66 1ulqA1 ILE 352 HB 0.01 -0.06 -0.04 -0.04 1.89 1.76 1ulqA1 ILE 352 HG12 0.00 -0.02 -0.45 -0.04 1.49 0.98 1ulqA1 ILE 352 HG13 0.06 -0.09 -0.18 -0.04 1.21 0.96 1ulqA1 ILE 352 HG23 0.06 0.05 -0.19 -0.04 0.93 0.81 1ulqA1 ILE 352 HD13 0.18 -0.02 -0.21 -0.04 0.88 0.79 1ulqA1 ALA 353 H -0.14 0.12 -0.25 -0.55 8.40 7.58 1ulqA1 ALA 353 HA -0.42 0.23 0.66 -0.75 4.34 4.06 1ulqA1 ALA 353 HB3 -0.48 -0.01 -0.14 -0.04 1.41 0.74 1ulqA1 LEU 354 H -0.04 0.46 0.02 -0.55 8.37 8.26 1ulqA1 LEU 354 HA 0.03 0.12 0.66 -0.75 4.35 4.41 1ulqA1 LEU 354 HB2 -0.01 -0.07 -0.19 -0.04 1.64 1.33 1ulqA1 LEU 354 HB3 -0.02 -0.02 -0.08 -0.04 1.64 1.47 1ulqA1 LEU 354 HG 0.03 0.00 -0.12 -0.04 1.64 1.51 1ulqA1 LEU 354 HD13 0.06 0.01 -0.32 -0.04 0.93 0.63 1ulqA1 LEU 354 HD23 0.11 0.03 -0.09 -0.04 0.89 0.90 1ulqA1 GLY 355 H -0.00 0.24 -0.01 -0.55 8.43 8.11 1ulqA1 GLY 355 HA2 0.03 0.05 0.18 -0.51 4.01 3.77 1ulqA1 GLY 355 HA3 0.03 0.17 0.70 -0.51 4.01 4.40 1ulqA1 HIS 356 H 0.08 0.22 -0.13 -0.55 8.41 8.04 1ulqA1 HIS 356 HA -0.02 0.20 0.83 -0.75 4.63 4.89 1ulqA1 HIS 356 HB2 -0.06 0.02 -0.12 -0.04 3.26 3.07 1ulqA1 HIS 356 HB3 -0.06 0.19 0.19 -0.04 3.20 3.48 1ulqA1 HIS 356 HD2 -0.11 0.04 0.03 -0.04 6.97 6.88 1ulqA1 HIS 356 HE1 -0.02 0.11 0.01 -0.04 7.75 7.81 1ulqA1 PRO 357 HA -0.04 0.16 0.38 -0.51 4.44 4.43 1ulqA1 PRO 357 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.23 1ulqA1 PRO 357 HB3 0.00 0.05 -0.50 -0.04 2.02 1.53 1ulqA1 PRO 357 HG2 0.04 -0.15 -0.29 -0.04 2.03 1.59 1ulqA1 PRO 357 HG3 0.02 0.15 -0.30 -0.04 2.03 1.87 1ulqA1 PRO 357 HD2 0.11 0.20 -0.22 -0.04 3.68 3.73 1ulqA1 PRO 357 HD3 0.05 0.16 -0.48 -0.04 3.65 3.34 1ulqA1 LEU 358 H -0.33 0.73 0.12 -0.55 8.37 8.35 1ulqA1 LEU 358 HA -0.32 0.06 0.27 -0.75 4.35 3.60 1ulqA1 LEU 358 HB2 -0.12 -0.05 0.07 -0.04 1.64 1.50 1ulqA1 LEU 358 HB3 -0.11 -0.05 0.06 -0.04 1.64 1.50 1ulqA1 LEU 358 HG -0.29 0.15 0.18 -0.04 1.64 1.63 1ulqA1 LEU 358 HD13 -0.11 0.02 0.05 -0.04 0.93 0.85 1ulqA1 LEU 358 HD23 -0.37 -0.02 0.06 -0.04 0.89 0.51 1ulqA1 GLY 359 H -0.05 0.04 0.07 -0.55 8.43 7.94 1ulqA1 GLY 359 HA2 -0.01 -0.06 0.20 -0.51 4.01 3.63 1ulqA1 GLY 359 HA3 -0.02 0.19 0.27 -0.51 4.01 3.94 1ulqA1 ALA 360 H 0.00 0.64 -0.44 -0.55 8.40 8.06 1ulqA1 ALA 360 HA 0.01 0.04 0.60 -0.75 4.34 4.24 1ulqA1 ALA 360 HB3 0.01 0.02 -0.34 -0.04 1.41 1.06 1ulqA1 SER 361 H 0.07 0.55 -0.32 -0.55 8.46 8.22 1ulqA1 SER 361 HA 0.06 0.08 0.19 -0.75 4.49 4.06 1ulqA1 SER 361 HB2 0.21 0.17 0.02 -0.04 3.95 4.31 1ulqA1 SER 361 HB3 0.05 -0.04 -0.10 -0.04 3.93 3.80 1ulqA1 GLY 362 H 0.05 0.16 -0.26 -0.55 8.43 7.84 1ulqA1 GLY 362 HA2 0.02 0.10 0.23 -0.51 4.01 3.86 1ulqA1 GLY 362 HA3 0.02 -0.24 0.15 -0.51 4.01 3.43 1ulqA1 ALA 363 H 0.02 0.06 -0.32 -0.55 8.40 7.62 1ulqA1 ALA 363 HA 0.02 0.08 0.21 -0.75 4.34 3.90 1ulqA1 ALA 363 HB3 0.02 0.06 -0.13 -0.04 1.41 1.32 1ulqA1 ARG 364 H 0.03 0.37 -0.48 -0.55 8.46 7.82 1ulqA1 ARG 364 HA 0.02 0.09 0.29 -0.75 4.34 3.99 1ulqA1 ARG 364 HB2 0.02 0.09 -0.18 -0.04 1.90 1.79 1ulqA1 ARG 364 HB3 0.02 0.03 0.05 -0.04 1.80 1.86 1ulqA1 ARG 364 HG2 -0.00 0.06 -0.13 -0.04 1.67 1.55 1ulqA1 ARG 364 HG3 0.00 -0.05 -0.21 -0.04 1.67 1.37 1ulqA1 ARG 364 HD2 0.00 -0.03 -0.43 -0.04 3.22 2.72 1ulqA1 ARG 364 HD3 -0.05 0.05 -0.19 -0.04 3.22 2.99 1ulqA1 ILE 365 H 0.02 0.66 -0.03 -0.55 8.25 8.35 1ulqA1 ILE 365 HA 0.03 0.06 0.32 -0.75 4.18 3.84 1ulqA1 ILE 365 HB 0.03 -0.03 -0.01 -0.04 1.89 1.84 1ulqA1 ILE 365 HG12 0.02 0.10 0.04 -0.04 1.49 1.61 1ulqA1 ILE 365 HG13 0.03 0.09 -0.18 -0.04 1.21 1.11 1ulqA1 ILE 365 HG23 0.00 0.00 -0.04 -0.04 0.93 0.85 1ulqA1 ILE 365 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.73 1ulqA1 LEU 366 H 0.03 0.41 -0.39 -0.55 8.37 7.87 1ulqA1 LEU 366 HA 0.03 0.00 0.35 -0.75 4.35 3.98 1ulqA1 LEU 366 HB2 0.02 -0.04 -0.01 -0.04 1.64 1.57 1ulqA1 LEU 366 HB3 0.02 0.11 0.01 -0.04 1.64 1.74 1ulqA1 LEU 366 HG 0.02 0.04 -0.25 -0.04 1.64 1.40 1ulqA1 LEU 366 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 1ulqA1 LEU 366 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1ulqA1 THR 367 H 0.04 0.48 -0.34 -0.55 8.28 7.91 1ulqA1 THR 367 HA 0.09 0.01 0.28 -0.75 4.39 4.01 1ulqA1 THR 367 HB 0.05 0.17 0.10 -0.04 4.32 4.60 1ulqA1 THR 367 HG23 0.12 -0.00 -0.36 -0.04 1.22 0.94 1ulqA1 THR 368 H 0.06 0.38 -0.20 -0.55 8.28 7.98 1ulqA1 THR 368 HA 0.10 0.07 0.30 -0.75 4.39 4.11 1ulqA1 THR 368 HB 0.07 0.00 -0.01 -0.04 4.32 4.34 1ulqA1 THR 368 HG23 0.16 -0.00 -0.09 -0.04 1.22 1.25 1ulqA1 LEU 369 H 0.05 0.47 -0.34 -0.55 8.37 8.00 1ulqA1 LEU 369 HA 0.01 0.00 0.33 -0.75 4.35 3.95 1ulqA1 LEU 369 HB2 0.02 -0.04 0.02 -0.04 1.64 1.60 1ulqA1 LEU 369 HB3 0.02 0.11 0.13 -0.04 1.64 1.86 1ulqA1 LEU 369 HG -0.01 0.06 -0.37 -0.04 1.64 1.28 1ulqA1 LEU 369 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.71 1ulqA1 LEU 369 HD23 0.01 -0.02 -0.33 -0.04 0.89 0.50 1ulqA1 VAL 370 H 0.02 0.55 -0.07 -0.55 8.24 8.18 1ulqA1 VAL 370 HA -0.05 0.01 0.25 -0.75 4.13 3.58 1ulqA1 VAL 370 HB -0.06 0.08 0.03 -0.04 2.12 2.13 1ulqA1 VAL 370 HG13 -0.13 0.01 -0.25 -0.04 0.97 0.56 1ulqA1 VAL 370 HG23 -0.02 0.06 -0.06 -0.04 0.95 0.90 1ulqA1 HIS 371 H 0.10 0.45 -0.22 -0.55 8.41 8.20 1ulqA1 HIS 371 HA -0.04 0.06 0.41 -0.75 4.63 4.31 1ulqA1 HIS 371 HB2 -0.02 0.07 0.09 -0.04 3.26 3.37 1ulqA1 HIS 371 HB3 -0.05 -0.01 -0.02 -0.04 3.20 3.08 1ulqA1 HIS 371 HD2 0.00 0.15 -0.01 -0.04 6.97 7.07 1ulqA1 HIS 371 HE1 -0.00 0.06 -0.09 -0.04 7.75 7.67 1ulqA1 GLU 372 H 0.04 0.45 -0.19 -0.55 8.60 8.35 1ulqA1 GLU 372 HA -0.04 0.03 0.50 -0.75 4.29 4.03 1ulqA1 GLU 372 HB2 -0.05 0.03 0.11 -0.04 2.09 2.15 1ulqA1 GLU 372 HB3 -0.03 0.05 0.11 -0.04 1.99 2.08 1ulqA1 GLU 372 HG2 -0.06 -0.07 -0.04 -0.04 2.34 2.13 1ulqA1 GLU 372 HG3 -0.05 0.00 -0.12 -0.04 2.34 2.13 1ulqA1 MET 373 H -0.03 0.71 -0.09 -0.55 8.47 8.52 1ulqA1 MET 373 HA -0.05 -0.07 0.31 -0.75 4.52 3.95 1ulqA1 MET 373 HB2 -0.06 0.19 0.12 -0.04 2.15 2.36 1ulqA1 MET 373 HB3 -0.08 0.06 -0.08 -0.04 2.03 1.90 1ulqA1 MET 373 HG2 -0.05 -0.08 -0.17 -0.04 2.63 2.29 1ulqA1 MET 373 HG3 -0.03 0.10 -0.11 -0.04 2.56 2.48 1ulqA1 MET 373 HE3 -0.07 0.05 -0.29 -0.04 2.10 1.75 1ulqA1 ARG 374 H -0.06 0.50 -0.19 -0.55 8.46 8.16 1ulqA1 ARG 374 HA -0.08 0.05 0.45 -0.75 4.34 4.01 1ulqA1 ARG 374 HB2 -0.10 0.07 0.16 -0.04 1.90 1.99 1ulqA1 ARG 374 HB3 -0.06 0.07 0.18 -0.04 1.80 1.95 1ulqA1 ARG 374 HG2 -0.05 -0.03 -0.38 -0.04 1.67 1.18 1ulqA1 ARG 374 HG3 -0.07 0.02 0.05 -0.04 1.67 1.63 1ulqA1 ARG 374 HD2 -0.06 -0.02 0.01 -0.04 3.22 3.11 1ulqA1 ARG 374 HD3 -0.04 -0.06 -0.03 -0.04 3.22 3.05 1ulqA1 ARG 375 H -0.03 0.42 -0.08 -0.55 8.46 8.22 1ulqA1 ARG 375 HA -0.04 0.07 0.51 -0.75 4.34 4.13 1ulqA1 ARG 375 HB2 -0.04 -0.06 0.11 -0.04 1.90 1.86 1ulqA1 ARG 375 HB3 -0.03 -0.01 0.14 -0.04 1.80 1.86 1ulqA1 ARG 375 HG2 -0.04 0.18 0.27 -0.04 1.67 2.05 1ulqA1 ARG 375 HG3 -0.05 0.03 0.04 -0.04 1.67 1.64 1ulqA1 ARG 375 HD2 -0.09 -0.07 0.02 -0.04 3.22 3.03 1ulqA1 ARG 375 HD3 -0.07 -0.04 0.01 -0.04 3.22 3.09 1ulqA1 ARG 376 H -0.05 0.48 -0.24 -0.55 8.46 8.10 1ulqA1 ARG 376 HA -0.04 0.16 0.90 -0.75 4.34 4.60 1ulqA1 ARG 376 HB2 -0.04 -0.06 0.14 -0.04 1.90 1.90 1ulqA1 ARG 376 HB3 -0.05 -0.05 0.01 -0.04 1.80 1.68 1ulqA1 ARG 376 HG2 -0.05 0.40 0.04 -0.04 1.67 2.01 1ulqA1 ARG 376 HG3 -0.05 -0.05 -0.09 -0.04 1.67 1.44 1ulqA1 ARG 376 HD2 -0.04 -0.06 -0.09 -0.04 3.22 2.99 1ulqA1 ARG 376 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.10 1ulqA1 LYS 377 H -0.06 0.31 -0.43 -0.55 8.42 7.69 1ulqA1 LYS 377 HA -0.08 0.11 0.33 -0.75 4.32 3.93 1ulqA1 LYS 377 HB2 -0.05 0.03 -0.17 -0.04 1.87 1.63 1ulqA1 LYS 377 HB3 -0.07 -0.09 0.16 -0.04 1.79 1.75 1ulqA1 LYS 377 HG2 -0.06 0.03 0.04 -0.04 1.46 1.43 1ulqA1 LYS 377 HG3 -0.05 0.12 -0.10 -0.04 1.46 1.39 1ulqA1 LYS 377 HD2 -0.04 -0.03 -0.06 -0.04 1.69 1.52 1ulqA1 LYS 377 HD3 -0.05 -0.07 -0.01 -0.04 1.68 1.52 1ulqA1 LYS 377 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 1ulqA1 LYS 377 HE3 -0.04 0.06 -0.00 -0.04 2.99 2.97 1ulqA1 VAL 378 H -0.07 0.41 -0.06 -0.55 8.24 7.97 1ulqA1 VAL 378 HA -0.08 0.06 0.55 -0.75 4.13 3.91 1ulqA1 VAL 378 HB -0.07 -0.04 -0.00 -0.04 2.12 1.97 1ulqA1 VAL 378 HG13 -0.06 -0.06 -0.29 -0.04 0.97 0.52 1ulqA1 VAL 378 HG23 -0.05 0.03 -0.11 -0.04 0.95 0.78 1ulqA1 GLN 379 H -0.15 0.11 0.19 -0.55 8.47 8.07 1ulqA1 GLN 379 HA -0.31 0.21 0.73 -0.75 4.36 4.24 1ulqA1 GLN 379 HB2 -0.32 0.05 0.09 -0.04 2.15 1.93 1ulqA1 GLN 379 HB3 -0.39 -0.01 0.19 -0.04 2.02 1.76 1ulqA1 GLN 379 HG2 -2.72 -0.01 -0.21 -0.04 2.40 -0.58 1ulqA1 GLN 379 HG3 -0.87 0.02 0.06 -0.04 2.39 1.56 1ulqA1 GLN 379 HE21 -0.15 -0.03 -0.00 -0.04 6.97 6.74 1ulqA1 GLN 379 HE22 -0.36 0.04 0.01 -0.04 7.69 7.34 1ulqA1 PHE 380 H -0.07 0.11 0.17 -0.55 8.34 8.00 1ulqA1 PHE 380 HA -0.06 0.40 1.25 -0.75 4.62 5.45 1ulqA1 PHE 380 HB2 -0.10 0.08 0.07 -0.04 3.15 3.16 1ulqA1 PHE 380 HB3 -0.09 -0.01 -0.04 -0.04 3.06 2.88 1ulqA1 PHE 380 HD2 -0.05 0.13 -0.01 -0.04 7.28 7.30 1ulqA1 PHE 380 HE2 -0.03 -0.00 -0.03 -0.04 7.38 7.28 1ulqA1 PHE 380 HZ -0.03 0.00 -0.03 -0.04 7.32 7.23 1ulqA1 GLY 381 H 0.07 0.79 0.39 -0.55 8.43 9.14 1ulqA1 GLY 381 HA2 -0.03 0.24 1.11 -0.51 4.01 4.81 1ulqA1 GLY 381 HA3 -0.01 0.01 0.27 -0.51 4.01 3.76 1ulqA1 LEU 382 H -0.06 0.53 0.38 -0.55 8.37 8.68 1ulqA1 LEU 382 HA -0.02 0.30 1.05 -0.75 4.35 4.93 1ulqA1 LEU 382 HB2 -0.16 0.05 -0.11 -0.04 1.64 1.38 1ulqA1 LEU 382 HB3 -0.17 -0.02 0.11 -0.04 1.64 1.52 1ulqA1 LEU 382 HG 0.02 -0.09 -0.43 -0.04 1.64 1.10 1ulqA1 LEU 382 HD13 0.01 0.00 -0.15 -0.04 0.93 0.75 1ulqA1 LEU 382 HD23 -0.20 -0.00 -0.14 -0.04 0.89 0.51 1ulqA1 ALA 383 H 0.02 0.57 0.27 -0.55 8.40 8.71 1ulqA1 ALA 383 HA 0.05 0.24 1.02 -0.75 4.34 4.90 1ulqA1 ALA 383 HB3 0.03 -0.00 0.02 -0.04 1.41 1.42 1ulqA1 THR 384 H 0.11 0.65 0.34 -0.55 8.28 8.83 1ulqA1 THR 384 HA 0.08 0.24 0.97 -0.75 4.39 4.93 1ulqA1 THR 384 HB 0.15 -0.03 -0.18 -0.04 4.32 4.22 1ulqA1 THR 384 HG23 0.37 -0.01 -0.13 -0.04 1.22 1.41 1ulqA1 MET 385 H 0.06 0.55 0.35 -0.55 8.47 8.88 1ulqA1 MET 385 HA 0.02 0.13 0.86 -0.75 4.52 4.77 1ulqA1 MET 385 HB2 0.02 -0.05 -0.13 -0.04 2.15 1.95 1ulqA1 MET 385 HB3 -0.00 0.01 0.04 -0.04 2.03 2.03 1ulqA1 MET 385 HG2 -0.01 -0.03 -0.10 -0.04 2.63 2.44 1ulqA1 MET 385 HG3 0.03 -0.02 -0.65 -0.04 2.56 1.87 1ulqA1 MET 385 HE3 0.02 -0.03 -0.09 -0.04 2.10 1.97 1ulqA1 CYS 386 H -0.01 0.08 0.17 -0.55 8.50 8.20 1ulqA1 CYS 386 HA 0.00 0.24 0.78 -0.75 4.58 4.85 1ulqA1 CYS 386 HB2 -0.01 0.15 0.01 -0.04 2.97 3.09 1ulqA1 CYS 386 HB3 -0.03 0.19 0.12 -0.04 2.97 3.22 1ulqA1 ILE 387 H 0.00 0.65 0.28 -0.55 8.25 8.64 1ulqA1 ILE 387 HA 0.02 0.01 0.94 -0.75 4.18 4.40 1ulqA1 ILE 387 HB -0.01 -0.03 -0.15 -0.04 1.89 1.66 1ulqA1 ILE 387 HG12 0.01 -0.11 -0.30 -0.04 1.49 1.05 1ulqA1 ILE 387 HG13 0.01 0.05 -0.72 -0.04 1.21 0.51 1ulqA1 ILE 387 HG23 -0.02 0.00 -0.15 -0.04 0.93 0.72 1ulqA1 ILE 387 HD13 0.00 0.02 -0.25 -0.04 0.88 0.61 1ulqA1 GLY 388 H -0.02 -0.03 0.13 -0.55 8.43 7.97 1ulqA1 GLY 388 HA2 -0.03 -0.05 0.35 -0.51 4.01 3.78 1ulqA1 GLY 388 HA3 -0.08 0.04 0.33 -0.51 4.01 3.79 1ulqA1 VAL 389 H -0.01 0.07 0.20 -0.55 8.24 7.95 1ulqA1 VAL 389 HA 0.07 0.00 0.39 -0.75 4.13 3.84 1ulqA1 VAL 389 HB -0.07 0.21 0.21 -0.04 2.12 2.43 1ulqA1 VAL 389 HG13 0.10 0.01 0.15 -0.04 0.97 1.19 1ulqA1 VAL 389 HG23 -0.28 -0.05 -0.26 -0.04 0.95 0.31 1ulqA1 GLY 390 H -0.01 -0.03 -0.01 -0.55 8.43 7.83 1ulqA1 GLY 390 HA2 -0.02 -0.10 0.23 -0.51 4.01 3.61 1ulqA1 GLY 390 HA3 -0.04 0.27 0.38 -0.51 4.01 4.11 1ulqA1 GLN 391 H -0.01 0.31 0.29 -0.55 8.47 8.51 1ulqA1 GLN 391 HA -0.01 0.24 0.94 -0.75 4.36 4.77 1ulqA1 GLN 391 HB2 -0.02 -0.05 -0.20 -0.04 2.15 1.84 1ulqA1 GLN 391 HB3 -0.01 -0.06 -0.02 -0.04 2.02 1.89 1ulqA1 GLN 391 HG2 -0.01 0.04 -0.02 -0.04 2.40 2.37 1ulqA1 GLN 391 HG3 -0.02 0.21 -0.16 -0.04 2.39 2.37 1ulqA1 GLN 391 HE21 -0.03 -0.04 -0.10 -0.04 6.97 6.76 1ulqA1 GLN 391 HE22 -0.03 0.06 -0.22 -0.04 7.69 7.45 1ulqA1 GLY 392 H 0.01 0.53 0.35 -0.55 8.43 8.77 1ulqA1 GLY 392 HA2 0.02 0.14 0.67 -0.51 4.01 4.33 1ulqA1 GLY 392 HA3 0.03 0.08 0.15 -0.51 4.01 3.75 1ulqA1 ILE 393 H 0.04 0.35 0.24 -0.55 8.25 8.32 1ulqA1 ILE 393 HA 0.03 0.36 1.12 -0.75 4.18 4.94 1ulqA1 ILE 393 HB 0.01 -0.04 -0.08 -0.04 1.89 1.73 1ulqA1 ILE 393 HG12 0.02 0.04 -0.15 -0.04 1.49 1.36 1ulqA1 ILE 393 HG13 0.02 0.20 0.10 -0.04 1.21 1.49 1ulqA1 ILE 393 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.83 1ulqA1 ILE 393 HD13 -0.01 -0.04 -0.19 -0.04 0.88 0.60 1ulqA1 ALA 394 H 0.04 0.67 0.34 -0.55 8.40 8.91 1ulqA1 ALA 394 HA 0.07 0.27 0.89 -0.75 4.34 4.81 1ulqA1 ALA 394 HB3 0.09 0.03 -0.25 -0.04 1.41 1.24 1ulqA1 VAL 395 H 0.04 0.56 0.30 -0.55 8.24 8.59 1ulqA1 VAL 395 HA 0.05 0.29 1.12 -0.75 4.13 4.84 1ulqA1 VAL 395 HB 0.02 -0.06 0.08 -0.04 2.12 2.13 1ulqA1 VAL 395 HG13 0.03 0.03 -0.09 -0.04 0.97 0.90 1ulqA1 VAL 395 HG23 0.02 -0.01 -0.23 -0.04 0.95 0.68 1ulqA1 VAL 396 H 0.05 0.64 0.31 -0.55 8.24 8.70 1ulqA1 VAL 396 HA 0.01 0.24 1.02 -0.75 4.13 4.65 1ulqA1 VAL 396 HB 0.03 -0.09 0.10 -0.04 2.12 2.12 1ulqA1 VAL 396 HG13 -0.01 0.04 -0.10 -0.04 0.97 0.85 1ulqA1 VAL 396 HG23 -0.03 -0.01 -0.25 -0.04 0.95 0.63 1ulqA1 VAL 397 H 0.05 0.68 0.42 -0.55 8.24 8.84 1ulqA1 VAL 397 HA 0.08 0.17 1.07 -0.75 4.13 4.70 1ulqA1 VAL 397 HB 0.02 -0.03 -0.04 -0.04 2.12 2.03 1ulqA1 VAL 397 HG13 -0.01 -0.01 -0.29 -0.04 0.97 0.62 1ulqA1 VAL 397 HG23 0.04 -0.00 -0.28 -0.04 0.95 0.66 1ulqA1 GLU 398 H 0.06 0.64 0.37 -0.55 8.60 9.12 1ulqA1 GLU 398 HA -0.03 0.37 1.17 -0.75 4.29 5.04 1ulqA1 GLU 398 HB2 0.23 -0.04 0.05 -0.04 2.09 2.28 1ulqA1 GLU 398 HB3 0.07 -0.05 0.16 -0.04 1.99 2.13 1ulqA1 GLU 398 HG2 -0.09 -0.04 -0.13 -0.04 2.34 2.03 1ulqA1 GLU 398 HG3 -0.25 0.21 0.03 -0.04 2.34 2.28 1ulqA1 GLY 399 H -0.19 0.60 0.28 -0.55 8.43 8.57 1ulqA1 GLY 399 HA2 -0.14 0.04 0.52 -0.51 4.01 3.93 1ulqA1 GLY 399 HA3 -0.15 0.20 0.34 -0.51 4.01 3.88 1ulqA1 MET 400 H -0.18 0.43 -0.09 -0.55 8.47 8.09 1ulqA1 MET 400 HA -0.19 0.16 0.42 -0.75 4.52 4.16 1ulqA1 MET 400 HB2 -0.40 -0.01 -0.24 -0.04 2.15 1.45 1ulqA1 MET 400 HB3 -0.35 -0.01 -0.05 -0.04 2.03 1.58 1ulqA1 MET 400 HG2 -0.23 0.30 -0.36 -0.04 2.63 2.30 1ulqA1 MET 400 HG3 -0.32 -0.03 -0.49 -0.04 2.56 1.67 1ulqA1 MET 400 HE3 -1.61 -0.02 -0.22 -0.04 2.10 0.21