============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 9 1.000 24.109 59.602 47.600 -99.200 -91.000 PHE 10 1.000 21.498 62.272 51.214 -99.200 -91.000 PHE 13 1.000 28.874 60.914 52.420 -99.200 -91.000 TRP 14 1.040 26.372 58.385 59.574 -99.200 -91.000 TRP6 14 1.020 27.704 60.337 59.886 -99.200 -91.000 PHE 17 1.000 33.044 61.845 55.768 -99.200 -91.000 PHE 25 1.000 39.728 61.477 58.015 -99.200 -91.000 PHE 29 1.000 46.864 61.715 66.090 -99.200 -91.000 PHE 36 1.000 43.123 46.233 63.657 -99.200 -91.000 PHE 43 1.000 33.468 50.508 59.016 -99.200 -91.000 TYR 52 0.840 17.295 53.972 67.030 -99.200 -91.000 HIS 61 0.900 17.278 46.863 52.373 -99.200 -91.000 PHE 62 1.000 21.315 52.595 56.069 -99.200 -91.000 PHE 76 1.000 14.143 45.518 49.124 -99.200 -91.000 TYR 84 0.840 16.089 49.773 48.686 -99.200 -91.000 TYR 100 0.840 42.292 60.980 46.885 -99.200 -91.000 PHE 114 1.000 40.741 56.261 50.703 -99.200 -91.000 TYR 119 0.840 41.917 37.673 48.163 -99.200 -91.000 HIS 122 0.900 47.668 43.369 48.782 -99.200 -91.000 TYR 127 0.840 43.988 35.411 59.980 -99.200 -91.000 PHE 142 1.000 25.497 33.034 63.152 -99.200 -91.000 PHE 143 1.000 24.875 43.507 59.405 -99.200 -91.000 HIS 152 0.900 8.987 37.337 63.653 -99.200 -91.000 PHE 159 1.000 13.762 47.963 72.726 -99.200 -91.000 HIS 172 0.900 33.291 46.453 60.961 -99.200 -91.000 PHE 194 1.000 38.113 57.867 45.253 -99.200 -91.000 TRP 198 1.040 46.352 46.371 47.338 -99.200 -91.000 TRP6 198 1.020 44.575 45.812 48.830 -99.200 -91.000 TRP 204 1.040 37.866 38.109 43.376 -99.200 -91.000 TRP6 204 1.020 37.273 36.003 44.271 -99.200 -91.000 PHE 206 1.000 37.194 41.483 50.437 -99.200 -91.000 TRP 207 1.040 31.000 43.854 44.632 -99.200 -91.000 TRP6 207 1.020 28.767 44.675 44.457 -99.200 -91.000 TRP 221 1.040 14.499 34.883 59.883 -99.200 -91.000 TRP6 221 1.020 14.744 34.922 62.272 -99.200 -91.000 PHE 224 1.000 16.520 29.622 63.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3llqA1 MET 1 HA 0.07 0.03 0.24 -0.75 4.52 4.11 3llqA1 MET 1 HB2 0.04 0.07 0.07 -0.04 2.15 2.30 3llqA1 MET 1 HB3 0.03 -0.02 0.08 -0.04 2.03 2.08 3llqA1 MET 1 HG2 0.05 0.05 -0.04 -0.04 2.63 2.65 3llqA1 MET 1 HG3 0.06 -0.04 -0.31 -0.04 2.56 2.22 3llqA1 MET 1 HE3 0.05 0.02 0.03 -0.04 2.10 2.16 3llqA1 GLY 2 H 0.02 0.26 0.13 -0.55 8.43 8.29 3llqA1 GLY 2 HA2 0.01 0.07 0.54 -0.51 4.01 4.12 3llqA1 GLY 2 HA3 0.01 0.10 0.32 -0.51 4.01 3.93 3llqA1 ARG 3 H 0.03 0.23 -0.07 -0.55 8.46 8.09 3llqA1 ARG 3 HA 0.04 0.08 0.51 -0.75 4.34 4.21 3llqA1 ARG 3 HB2 0.03 0.07 0.03 -0.04 1.90 1.99 3llqA1 ARG 3 HB3 0.04 0.04 -0.03 -0.04 1.80 1.80 3llqA1 ARG 3 HG2 0.03 0.01 0.04 -0.04 1.67 1.70 3llqA1 ARG 3 HG3 0.02 -0.04 0.06 -0.04 1.67 1.67 3llqA1 ARG 3 HD2 0.02 0.01 0.02 -0.04 3.22 3.22 3llqA1 ARG 3 HD3 0.02 0.04 0.02 -0.04 3.22 3.27 3llqA1 LYS 4 H 0.04 0.19 -0.44 -0.55 8.42 7.66 3llqA1 LYS 4 HA 0.02 0.04 0.36 -0.75 4.32 3.97 3llqA1 LYS 4 HB2 0.12 0.11 0.14 -0.04 1.87 2.20 3llqA1 LYS 4 HB3 0.09 -0.03 0.12 -0.04 1.79 1.93 3llqA1 LYS 4 HG2 0.08 0.14 -0.12 -0.04 1.46 1.52 3llqA1 LYS 4 HG3 0.07 -0.06 0.02 -0.04 1.46 1.45 3llqA1 LYS 4 HD2 0.15 -0.05 0.07 -0.04 1.69 1.82 3llqA1 LYS 4 HD3 0.21 0.02 0.10 -0.04 1.68 1.97 3llqA1 LYS 4 HE2 0.07 0.12 0.07 -0.04 2.99 3.21 3llqA1 LYS 4 HE3 0.07 -0.04 0.05 -0.04 2.99 3.03 3llqA1 LEU 5 H 0.00 0.50 -0.09 -0.55 8.37 8.24 3llqA1 LEU 5 HA -0.14 0.00 0.35 -0.75 4.35 3.81 3llqA1 LEU 5 HB2 -0.01 0.09 0.12 -0.04 1.64 1.80 3llqA1 LEU 5 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.57 3llqA1 LEU 5 HG 0.06 0.23 0.05 -0.04 1.64 1.93 3llqA1 LEU 5 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.88 3llqA1 LEU 5 HD23 0.07 -0.00 -0.18 -0.04 0.89 0.74 3llqA1 LEU 6 H 0.02 0.42 -0.33 -0.55 8.37 7.94 3llqA1 LEU 6 HA -0.05 0.04 0.51 -0.75 4.35 4.09 3llqA1 LEU 6 HB2 0.10 0.11 0.16 -0.04 1.64 1.97 3llqA1 LEU 6 HB3 0.29 -0.03 0.02 -0.04 1.64 1.88 3llqA1 LEU 6 HG -0.02 0.08 0.04 -0.04 1.64 1.70 3llqA1 LEU 6 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.93 3llqA1 LEU 6 HD23 -0.16 -0.01 0.01 -0.04 0.89 0.68 3llqA1 ALA 7 H 0.08 0.47 -0.21 -0.55 8.40 8.20 3llqA1 ALA 7 HA 0.21 0.04 0.40 -0.75 4.34 4.24 3llqA1 ALA 7 HB3 0.09 0.06 0.19 -0.04 1.41 1.70 3llqA1 GLU 8 H -0.03 0.57 -0.13 -0.55 8.60 8.46 3llqA1 GLU 8 HA 0.28 -0.08 0.21 -0.75 4.29 3.94 3llqA1 GLU 8 HB2 -0.16 0.13 0.09 -0.04 2.09 2.11 3llqA1 GLU 8 HB3 -0.03 -0.10 -0.02 -0.04 1.99 1.81 3llqA1 GLU 8 HG2 -0.43 0.17 0.10 -0.04 2.34 2.15 3llqA1 GLU 8 HG3 -1.18 0.04 0.03 -0.04 2.34 1.18 3llqA1 PHE 9 H 0.13 0.41 -0.38 -0.55 8.34 7.95 3llqA1 PHE 9 HA -0.02 0.14 0.41 -0.75 4.62 4.40 3llqA1 PHE 9 HB2 -0.16 0.03 0.18 -0.04 3.15 3.16 3llqA1 PHE 9 HB3 -0.37 0.07 0.25 -0.04 3.06 2.97 3llqA1 PHE 9 HD2 -0.86 0.04 -0.01 -0.04 7.28 6.41 3llqA1 PHE 9 HE2 -0.28 0.02 -0.18 -0.04 7.38 6.90 3llqA1 PHE 9 HZ -0.08 0.01 -0.05 -0.04 7.32 7.17 3llqA1 PHE 10 H 0.05 0.76 0.06 -0.55 8.34 8.66 3llqA1 PHE 10 HA -0.18 0.01 0.60 -0.75 4.62 4.31 3llqA1 PHE 10 HB2 0.01 0.09 0.17 -0.04 3.15 3.38 3llqA1 PHE 10 HB3 -0.09 -0.03 0.07 -0.04 3.06 2.96 3llqA1 PHE 10 HD2 -0.07 0.03 -0.01 -0.04 7.28 7.18 3llqA1 PHE 10 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.31 3llqA1 PHE 10 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.27 3llqA1 GLY 11 H 0.10 0.69 -0.10 -0.55 8.43 8.57 3llqA1 GLY 11 HA2 -0.36 0.01 0.35 -0.51 4.01 3.50 3llqA1 GLY 11 HA3 -0.79 0.03 0.22 -0.51 4.01 2.96 3llqA1 THR 12 H 0.04 0.66 -0.04 -0.55 8.28 8.39 3llqA1 THR 12 HA 0.03 0.09 0.69 -0.75 4.39 4.45 3llqA1 THR 12 HB 0.02 0.03 0.16 -0.04 4.32 4.49 3llqA1 THR 12 HG23 0.06 0.03 -0.02 -0.04 1.22 1.24 3llqA1 PHE 13 H -0.02 0.60 -0.13 -0.55 8.34 8.24 3llqA1 PHE 13 HA -0.08 0.08 0.39 -0.75 4.62 4.25 3llqA1 PHE 13 HB2 -0.48 0.02 0.20 -0.04 3.15 2.84 3llqA1 PHE 13 HB3 -0.11 0.16 0.22 -0.04 3.06 3.29 3llqA1 PHE 13 HD2 0.00 0.03 -0.17 -0.04 7.28 7.10 3llqA1 PHE 13 HE2 -0.14 0.03 -0.17 -0.04 7.38 7.06 3llqA1 PHE 13 HZ -0.28 0.01 -0.03 -0.04 7.32 6.98 3llqA1 TRP 14 H 0.39 0.67 -0.07 -0.55 7.97 8.41 3llqA1 TRP 14 HA 0.10 -0.01 0.42 -0.75 4.62 4.38 3llqA1 TRP 14 HB2 0.02 0.08 0.15 -0.04 3.23 3.43 3llqA1 TRP 14 HB3 -0.13 0.11 0.17 -0.04 3.23 3.34 3llqA1 TRP 14 HD1 -0.08 0.16 0.10 -0.04 7.22 7.35 3llqA1 TRP 14 HE1 -0.01 0.02 -0.02 -0.04 10.20 10.15 3llqA1 TRP 14 HE3 0.13 -0.01 0.02 -0.04 7.59 7.69 3llqA1 TRP 14 HZ2 0.01 0.01 -0.04 -0.04 7.44 7.38 3llqA1 TRP 14 HZ3 0.06 0.01 -0.04 -0.04 7.13 7.12 3llqA1 TRP 14 HH2 0.04 0.02 -0.03 -0.04 7.19 7.17 3llqA1 LEU 15 H 0.01 0.53 -0.19 -0.55 8.37 8.18 3llqA1 LEU 15 HA -0.22 -0.04 0.33 -0.75 4.35 3.67 3llqA1 LEU 15 HB2 -0.01 0.09 0.18 -0.04 1.64 1.86 3llqA1 LEU 15 HB3 0.00 0.09 0.23 -0.04 1.64 1.92 3llqA1 LEU 15 HG 0.12 -0.01 0.10 -0.04 1.64 1.80 3llqA1 LEU 15 HD13 0.19 0.02 0.05 -0.04 0.93 1.15 3llqA1 LEU 15 HD23 0.15 -0.02 -0.12 -0.04 0.89 0.86 3llqA1 VAL 16 H -0.13 0.56 -0.14 -0.55 8.24 7.99 3llqA1 VAL 16 HA -0.17 0.02 0.53 -0.75 4.13 3.76 3llqA1 VAL 16 HB -0.19 0.09 0.15 -0.04 2.12 2.13 3llqA1 VAL 16 HG13 -0.21 0.01 -0.12 -0.04 0.97 0.62 3llqA1 VAL 16 HG23 -0.05 -0.00 0.07 -0.04 0.95 0.93 3llqA1 PHE 17 H -0.25 0.86 0.04 -0.55 8.34 8.44 3llqA1 PHE 17 HA -0.39 0.03 0.45 -0.75 4.62 3.96 3llqA1 PHE 17 HB2 -0.94 0.03 0.12 -0.04 3.15 2.32 3llqA1 PHE 17 HB3 -0.28 0.01 0.11 -0.04 3.06 2.86 3llqA1 PHE 17 HD2 -0.19 0.02 -0.07 -0.04 7.28 6.99 3llqA1 PHE 17 HE2 0.12 -0.02 -0.13 -0.04 7.38 7.31 3llqA1 PHE 17 HZ 0.14 0.01 -0.06 -0.04 7.32 7.37 3llqA1 GLY 18 H -0.49 0.69 -0.13 -0.55 8.43 7.94 3llqA1 GLY 18 HA2 -0.53 0.03 0.36 -0.51 4.01 3.36 3llqA1 GLY 18 HA3 -0.87 0.06 0.28 -0.51 4.01 2.97 3llqA1 GLY 19 H -0.80 0.57 0.04 -0.55 8.43 7.70 3llqA1 GLY 19 HA2 -1.29 -0.00 0.37 -0.51 4.01 2.58 3llqA1 GLY 19 HA3 -2.78 0.12 0.39 -0.51 4.01 1.22 3llqA1 CYS 20 H -0.54 0.36 0.10 -0.55 8.50 7.87 3llqA1 CYS 20 HA -0.23 0.03 0.54 -0.75 4.58 4.17 3llqA1 CYS 20 HB2 -0.40 0.32 0.17 -0.04 2.97 3.02 3llqA1 CYS 20 HB3 -0.47 -0.03 0.01 -0.04 2.97 2.44 3llqA1 GLY 21 H -0.57 0.40 -0.44 -0.55 8.43 7.27 3llqA1 GLY 21 HA2 -0.92 -0.03 0.36 -0.51 4.01 2.91 3llqA1 GLY 21 HA3 -0.68 0.22 0.38 -0.51 4.01 3.41 3llqA1 SER 22 H -0.43 0.51 -0.34 -0.55 8.46 7.66 3llqA1 SER 22 HA -0.12 -0.04 0.25 -0.75 4.49 3.82 3llqA1 SER 22 HB2 -0.13 -0.11 0.03 -0.04 3.95 3.70 3llqA1 SER 22 HB3 -0.25 0.09 0.16 -0.04 3.93 3.89 3llqA1 ALA 23 H -0.27 0.38 -0.38 -0.55 8.40 7.58 3llqA1 ALA 23 HA -0.04 -0.08 0.35 -0.75 4.34 3.82 3llqA1 ALA 23 HB3 -0.05 0.02 0.13 -0.04 1.41 1.46 3llqA1 VAL 24 H -0.39 0.68 0.02 -0.55 8.24 8.00 3llqA1 VAL 24 HA -0.12 0.02 0.41 -0.75 4.13 3.68 3llqA1 VAL 24 HB -0.84 0.04 0.13 -0.04 2.12 1.40 3llqA1 VAL 24 HG13 -0.10 -0.01 -0.08 -0.04 0.97 0.75 3llqA1 VAL 24 HG23 -0.32 0.02 -0.06 -0.04 0.95 0.55 3llqA1 PHE 25 H -0.42 0.69 -0.01 -0.55 8.34 8.05 3llqA1 PHE 25 HA -0.00 0.10 0.33 -0.75 4.62 4.30 3llqA1 PHE 25 HB2 -0.09 0.02 0.03 -0.04 3.15 3.07 3llqA1 PHE 25 HB3 -0.05 -0.05 0.02 -0.04 3.06 2.94 3llqA1 PHE 25 HD2 -0.11 0.01 -0.09 -0.04 7.28 7.05 3llqA1 PHE 25 HE2 -0.24 -0.01 -0.03 -0.04 7.38 7.06 3llqA1 PHE 25 HZ -0.17 -0.03 0.02 -0.04 7.32 7.10 3llqA1 ALA 26 H 0.01 0.36 -0.16 -0.55 8.40 8.06 3llqA1 ALA 26 HA 0.10 0.18 0.62 -0.75 4.34 4.49 3llqA1 ALA 26 HB3 -0.00 0.03 -0.01 -0.04 1.41 1.39 3llqA1 ALA 27 H 0.03 0.41 0.10 -0.55 8.40 8.39 3llqA1 ALA 27 HA 0.04 -0.10 0.34 -0.75 4.34 3.86 3llqA1 ALA 27 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 3llqA1 ALA 28 H 0.07 0.22 -0.19 -0.55 8.40 7.95 3llqA1 ALA 28 HA 0.01 0.16 0.61 -0.75 4.34 4.37 3llqA1 ALA 28 HB3 0.02 0.02 0.01 -0.04 1.41 1.41 3llqA1 PHE 29 H 0.20 0.16 -0.42 -0.55 8.34 7.72 3llqA1 PHE 29 HA 0.00 0.10 0.41 -0.75 4.62 4.38 3llqA1 PHE 29 HB2 0.01 0.07 0.17 -0.04 3.15 3.36 3llqA1 PHE 29 HB3 -0.00 -0.08 0.03 -0.04 3.06 2.97 3llqA1 PHE 29 HD2 0.01 0.02 -0.07 -0.04 7.28 7.20 3llqA1 PHE 29 HE2 -0.00 -0.02 0.02 -0.04 7.38 7.34 3llqA1 PHE 29 HZ -0.00 -0.04 0.02 -0.04 7.32 7.25 3llqA1 PRO 30 HA -0.08 0.04 0.30 -0.51 4.44 4.19 3llqA1 PRO 30 HB2 -0.19 -0.01 0.08 -0.04 2.28 2.12 3llqA1 PRO 30 HB3 -0.12 0.01 0.12 -0.04 2.02 1.98 3llqA1 PRO 30 HG2 -0.34 0.02 0.11 -0.04 2.03 1.78 3llqA1 PRO 30 HG3 -0.23 0.08 0.14 -0.04 2.03 1.97 3llqA1 PRO 30 HD2 -1.63 0.07 0.20 -0.04 3.68 2.29 3llqA1 PRO 30 HD3 -0.71 0.14 0.28 -0.04 3.65 3.32 3llqA1 GLU 31 H -0.01 0.15 0.11 -0.55 8.60 8.31 3llqA1 GLU 31 HA 0.01 -0.01 0.40 -0.75 4.29 3.94 3llqA1 GLU 31 HB2 0.06 0.20 0.10 -0.04 2.09 2.41 3llqA1 GLU 31 HB3 0.03 -0.02 0.06 -0.04 1.99 2.02 3llqA1 GLU 31 HG2 -0.02 -0.05 -0.31 -0.04 2.34 1.91 3llqA1 GLU 31 HG3 0.01 0.01 -0.06 -0.04 2.34 2.25 3llqA1 LEU 32 H 0.21 0.53 -0.35 -0.55 8.37 8.22 3llqA1 LEU 32 HA 0.05 0.12 0.42 -0.75 4.35 4.18 3llqA1 LEU 32 HB2 0.18 0.04 -0.01 -0.04 1.64 1.81 3llqA1 LEU 32 HB3 0.03 -0.04 0.06 -0.04 1.64 1.65 3llqA1 LEU 32 HG 0.11 -0.02 -0.04 -0.04 1.64 1.65 3llqA1 LEU 32 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.95 3llqA1 LEU 32 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 3llqA1 GLY 33 H 0.14 0.26 -0.22 -0.55 8.43 8.06 3llqA1 GLY 33 HA2 0.10 0.03 0.30 -0.51 4.01 3.93 3llqA1 GLY 33 HA3 0.12 0.05 0.26 -0.51 4.01 3.93 3llqA1 ILE 34 H 0.03 0.40 0.22 -0.55 8.25 8.35 3llqA1 ILE 34 HA 0.01 0.20 0.51 -0.75 4.18 4.14 3llqA1 ILE 34 HB -0.00 -0.14 0.11 -0.04 1.89 1.82 3llqA1 ILE 34 HG12 0.01 0.06 -0.35 -0.04 1.49 1.16 3llqA1 ILE 34 HG13 0.02 0.08 -0.25 -0.04 1.21 1.02 3llqA1 ILE 34 HG23 -0.02 0.03 -0.03 -0.04 0.93 0.87 3llqA1 ILE 34 HD13 -0.03 -0.02 -0.21 -0.04 0.88 0.57 3llqA1 GLY 35 H 0.01 0.51 0.15 -0.55 8.43 8.55 3llqA1 GLY 35 HA2 -0.10 0.12 0.32 -0.51 4.01 3.84 3llqA1 GLY 35 HA3 -0.05 0.03 0.23 -0.51 4.01 3.72 3llqA1 PHE 36 H -0.12 0.18 0.17 -0.55 8.34 8.01 3llqA1 PHE 36 HA 0.01 0.10 0.49 -0.75 4.62 4.46 3llqA1 PHE 36 HB2 0.00 0.00 0.13 -0.04 3.15 3.25 3llqA1 PHE 36 HB3 0.01 0.07 0.02 -0.04 3.06 3.12 3llqA1 PHE 36 HD2 0.01 0.01 -0.04 -0.04 7.28 7.21 3llqA1 PHE 36 HE2 0.01 0.03 -0.05 -0.04 7.38 7.32 3llqA1 PHE 36 HZ 0.01 0.04 -0.06 -0.04 7.32 7.27 3llqA1 THR 37 H 0.10 0.11 -0.05 -0.55 8.28 7.89 3llqA1 THR 37 HA 0.07 0.05 0.42 -0.75 4.39 4.17 3llqA1 THR 37 HB 0.03 0.12 0.09 -0.04 4.32 4.52 3llqA1 THR 37 HG23 0.02 -0.00 -0.07 -0.04 1.22 1.13 3llqA1 GLY 38 H 0.05 0.58 -0.24 -0.55 8.43 8.27 3llqA1 GLY 38 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 3llqA1 GLY 38 HA3 0.00 0.10 0.26 -0.51 4.01 3.86 3llqA1 VAL 39 H 0.07 0.41 -0.23 -0.55 8.24 7.94 3llqA1 VAL 39 HA -0.04 0.03 0.47 -0.75 4.13 3.84 3llqA1 VAL 39 HB 0.12 0.04 0.13 -0.04 2.12 2.37 3llqA1 VAL 39 HG13 0.18 0.02 -0.06 -0.04 0.97 1.07 3llqA1 VAL 39 HG23 0.06 0.03 -0.10 -0.04 0.95 0.91 3llqA1 ALA 40 H 0.05 0.61 -0.18 -0.55 8.40 8.34 3llqA1 ALA 40 HA -0.15 0.00 0.38 -0.75 4.34 3.82 3llqA1 ALA 40 HB3 0.04 0.06 0.03 -0.04 1.41 1.50 3llqA1 LEU 41 H 0.00 0.72 -0.02 -0.55 8.37 8.53 3llqA1 LEU 41 HA -0.00 -0.04 0.47 -0.75 4.35 4.03 3llqA1 LEU 41 HB2 0.00 0.09 0.11 -0.04 1.64 1.80 3llqA1 LEU 41 HB3 -0.02 0.09 0.06 -0.04 1.64 1.72 3llqA1 LEU 41 HG -0.01 -0.02 -0.27 -0.04 1.64 1.30 3llqA1 LEU 41 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 3llqA1 LEU 41 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 3llqA1 ALA 42 H -0.07 0.70 -0.15 -0.55 8.40 8.33 3llqA1 ALA 42 HA -0.16 -0.06 0.56 -0.75 4.34 3.93 3llqA1 ALA 42 HB3 -0.25 0.03 0.11 -0.04 1.41 1.26 3llqA1 PHE 43 H -0.07 0.71 -0.10 -0.55 8.34 8.33 3llqA1 PHE 43 HA -0.25 -0.03 0.19 -0.75 4.62 3.78 3llqA1 PHE 43 HB2 -0.76 0.13 0.17 -0.04 3.15 2.65 3llqA1 PHE 43 HB3 -0.40 -0.04 -0.02 -0.04 3.06 2.56 3llqA1 PHE 43 HD2 -0.29 0.11 0.04 -0.04 7.28 7.10 3llqA1 PHE 43 HE2 -0.16 -0.00 -0.04 -0.04 7.38 7.14 3llqA1 PHE 43 HZ -0.18 0.04 -0.09 -0.04 7.32 7.05 3llqA1 GLY 44 H -0.02 0.48 -0.16 -0.55 8.43 8.18 3llqA1 GLY 44 HA2 0.07 0.02 0.46 -0.51 4.01 4.05 3llqA1 GLY 44 HA3 0.04 0.04 0.31 -0.51 4.01 3.89 3llqA1 LEU 45 H -0.03 0.65 -0.26 -0.55 8.37 8.19 3llqA1 LEU 45 HA 0.08 -0.06 0.45 -0.75 4.35 4.07 3llqA1 LEU 45 HB2 -0.05 0.24 0.20 -0.04 1.64 1.98 3llqA1 LEU 45 HB3 0.04 -0.10 0.04 -0.04 1.64 1.58 3llqA1 LEU 45 HG 0.01 0.10 0.00 -0.04 1.64 1.72 3llqA1 LEU 45 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 3llqA1 LEU 45 HD23 0.06 -0.04 -0.04 -0.04 0.89 0.83 3llqA1 THR 46 H -0.12 0.56 -0.16 -0.55 8.28 8.01 3llqA1 THR 46 HA -0.05 -0.02 0.31 -0.75 4.39 3.87 3llqA1 THR 46 HB -0.30 -0.12 -0.18 -0.04 4.32 3.68 3llqA1 THR 46 HG23 -0.70 0.07 0.03 -0.04 1.22 0.57 3llqA1 VAL 47 H 0.10 0.41 -0.31 -0.55 8.24 7.89 3llqA1 VAL 47 HA 0.27 -0.02 0.18 -0.75 4.13 3.82 3llqA1 VAL 47 HB 0.19 0.13 0.18 -0.04 2.12 2.58 3llqA1 VAL 47 HG13 0.27 -0.00 -0.18 -0.04 0.97 1.01 3llqA1 VAL 47 HG23 0.29 0.01 -0.02 -0.04 0.95 1.19 3llqA1 LEU 48 H 0.13 0.58 0.12 -0.55 8.37 8.66 3llqA1 LEU 48 HA 0.07 0.06 0.59 -0.75 4.35 4.31 3llqA1 LEU 48 HB2 0.11 0.00 0.20 -0.04 1.64 1.91 3llqA1 LEU 48 HB3 0.14 0.02 0.19 -0.04 1.64 1.94 3llqA1 LEU 48 HG 0.18 -0.07 -0.20 -0.04 1.64 1.51 3llqA1 LEU 48 HD13 0.14 -0.00 0.02 -0.04 0.93 1.05 3llqA1 LEU 48 HD23 0.28 -0.01 -0.29 -0.04 0.89 0.83 3llqA1 THR 49 H 0.21 0.72 -0.20 -0.55 8.28 8.46 3llqA1 THR 49 HA 0.25 0.04 0.20 -0.75 4.39 4.12 3llqA1 THR 49 HB 0.16 -0.07 -0.03 -0.04 4.32 4.34 3llqA1 THR 49 HG23 0.20 0.01 0.02 -0.04 1.22 1.42 3llqA1 MET 50 H 0.24 0.69 0.04 -0.55 8.47 8.90 3llqA1 MET 50 HA 0.04 0.02 0.71 -0.75 4.52 4.54 3llqA1 MET 50 HB2 -0.05 0.22 0.13 -0.04 2.15 2.41 3llqA1 MET 50 HB3 -0.22 -0.12 0.04 -0.04 2.03 1.68 3llqA1 MET 50 HG2 -0.07 0.05 0.03 -0.04 2.63 2.60 3llqA1 MET 50 HG3 -0.06 -0.01 0.03 -0.04 2.56 2.48 3llqA1 MET 50 HE3 -0.07 0.00 -0.17 -0.04 2.10 1.82 3llqA1 ALA 51 H 0.23 0.65 -0.27 -0.55 8.40 8.46 3llqA1 ALA 51 HA 0.22 -0.07 0.56 -0.75 4.34 4.30 3llqA1 ALA 51 HB3 0.03 0.02 0.14 -0.04 1.41 1.56 3llqA1 TYR 52 H 0.07 0.58 -0.07 -0.55 8.29 8.32 3llqA1 TYR 52 HA 0.03 0.03 0.40 -0.75 4.56 4.26 3llqA1 TYR 52 HB2 0.04 0.13 0.16 -0.04 3.06 3.35 3llqA1 TYR 52 HB3 0.01 -0.03 -0.08 -0.04 2.98 2.84 3llqA1 TYR 52 HD2 0.02 0.02 0.01 -0.04 7.15 7.16 3llqA1 TYR 52 HE2 -0.02 0.00 0.03 -0.04 6.85 6.83 3llqA1 ALA 53 H 0.14 0.40 -0.15 -0.55 8.40 8.24 3llqA1 ALA 53 HA 0.05 0.06 0.45 -0.75 4.34 4.15 3llqA1 ALA 53 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.44 3llqA1 VAL 54 H 0.14 0.71 0.01 -0.55 8.24 8.55 3llqA1 VAL 54 HA 0.07 0.25 0.97 -0.75 4.13 4.67 3llqA1 VAL 54 HB 0.12 -0.14 0.19 -0.04 2.12 2.25 3llqA1 VAL 54 HG13 0.05 0.02 -0.13 -0.04 0.97 0.86 3llqA1 VAL 54 HG23 0.29 0.04 -0.02 -0.04 0.95 1.21 3llqA1 GLY 55 H 0.12 0.61 0.02 -0.55 8.43 8.63 3llqA1 GLY 55 HA2 0.01 -0.18 0.20 -0.51 4.01 3.53 3llqA1 GLY 55 HA3 0.02 0.27 0.29 -0.51 4.01 4.08 3llqA1 GLY 56 H 0.05 0.23 -0.37 -0.55 8.43 7.80 3llqA1 GLY 56 HA2 0.03 0.14 0.50 -0.51 4.01 4.16 3llqA1 GLY 56 HA3 0.03 0.05 0.27 -0.51 4.01 3.86 3llqA1 ILE 57 H 0.05 0.43 -0.51 -0.55 8.25 7.67 3llqA1 ILE 57 HA 0.04 0.18 0.71 -0.75 4.18 4.36 3llqA1 ILE 57 HB 0.06 0.07 0.23 -0.04 1.89 2.21 3llqA1 ILE 57 HG12 0.03 0.03 -0.09 -0.04 1.49 1.42 3llqA1 ILE 57 HG13 0.04 -0.03 -0.10 -0.04 1.21 1.08 3llqA1 ILE 57 HG23 0.05 -0.02 -0.17 -0.04 0.93 0.74 3llqA1 ILE 57 HD13 0.04 -0.01 0.04 -0.04 0.88 0.90 3llqA1 SER 58 H 0.04 0.28 0.19 -0.55 8.46 8.43 3llqA1 SER 58 HA 0.10 0.24 0.92 -0.75 4.49 5.00 3llqA1 SER 58 HB2 -0.17 0.01 0.19 -0.04 3.95 3.94 3llqA1 SER 58 HB3 -0.02 0.02 0.18 -0.04 3.93 4.06 3llqA1 GLY 59 H 0.03 0.47 -0.08 -0.55 8.43 8.30 3llqA1 GLY 59 HA2 0.04 0.14 0.36 -0.51 4.01 4.04 3llqA1 GLY 59 HA3 0.09 0.16 0.84 -0.51 4.01 4.59 3llqA1 GLY 60 H -0.12 -0.06 -0.28 -0.55 8.43 7.43 3llqA1 GLY 60 HA2 -0.76 -0.07 0.14 -0.51 4.01 2.81 3llqA1 GLY 60 HA3 -0.41 0.09 0.29 -0.51 4.01 3.47 3llqA1 HIS 61 H -0.27 0.01 -0.16 -0.55 8.41 7.45 3llqA1 HIS 61 HA -0.30 0.25 0.47 -0.75 4.63 4.29 3llqA1 HIS 61 HB2 -0.06 -0.16 0.02 -0.04 3.26 3.03 3llqA1 HIS 61 HB3 -0.10 -0.03 -0.12 -0.04 3.20 2.92 3llqA1 HIS 61 HD2 -0.22 0.08 -0.63 -0.04 6.97 6.16 3llqA1 HIS 61 HE1 -2.32 0.02 -0.10 -0.04 7.75 5.31 3llqA1 PHE 62 H -0.01 0.02 -0.03 -0.55 8.34 7.76 3llqA1 PHE 62 HA 0.06 0.01 0.20 -0.75 4.62 4.15 3llqA1 PHE 62 HB2 0.11 0.21 -0.15 -0.04 3.15 3.28 3llqA1 PHE 62 HB3 0.09 0.01 -0.08 -0.04 3.06 3.04 3llqA1 PHE 62 HD2 0.09 0.05 -0.16 -0.04 7.28 7.21 3llqA1 PHE 62 HE2 0.07 0.04 -0.25 -0.04 7.38 7.20 3llqA1 PHE 62 HZ 0.06 0.10 -0.30 -0.04 7.32 7.15 3llqA1 ASN 63 H 0.15 0.00 -0.38 -0.55 8.53 7.76 3llqA1 ASN 63 HA 0.06 0.05 0.76 -0.75 4.76 4.87 3llqA1 ASN 63 HB2 0.17 0.30 -0.39 -0.04 2.88 2.92 3llqA1 ASN 63 HB3 0.11 0.11 -0.09 -0.04 2.79 2.87 3llqA1 ASN 63 HD21 0.09 0.70 0.32 -0.04 7.03 8.10 3llqA1 ASN 63 HD22 0.25 0.07 0.03 -0.04 7.74 8.05 3llqA1 PRO 64 HA 0.12 0.08 0.31 -0.51 4.44 4.43 3llqA1 PRO 64 HB2 -0.12 0.05 0.11 -0.04 2.28 2.28 3llqA1 PRO 64 HB3 0.17 0.10 0.11 -0.04 2.02 2.35 3llqA1 PRO 64 HG2 -0.31 0.01 0.12 -0.04 2.03 1.81 3llqA1 PRO 64 HG3 0.07 0.14 0.12 -0.04 2.03 2.31 3llqA1 PRO 64 HD2 -0.15 -0.01 0.28 -0.04 3.68 3.76 3llqA1 PRO 64 HD3 -0.00 0.22 0.19 -0.04 3.65 4.02 3llqA1 ALA 65 H -0.03 0.12 -0.23 -0.55 8.40 7.71 3llqA1 ALA 65 HA 0.03 0.08 0.42 -0.75 4.34 4.12 3llqA1 ALA 65 HB3 -0.00 0.08 -0.13 -0.04 1.41 1.32 3llqA1 VAL 66 H 0.00 0.15 -0.23 -0.55 8.24 7.61 3llqA1 VAL 66 HA -0.15 0.10 0.65 -0.75 4.13 3.99 3llqA1 VAL 66 HB -0.09 0.11 0.08 -0.04 2.12 2.18 3llqA1 VAL 66 HG13 -0.49 0.02 -0.16 -0.04 0.97 0.30 3llqA1 VAL 66 HG23 -0.09 0.02 0.01 -0.04 0.95 0.85 3llqA1 SER 67 H -0.03 0.33 -0.14 -0.55 8.46 8.08 3llqA1 SER 67 HA -0.36 0.08 0.31 -0.75 4.49 3.76 3llqA1 SER 67 HB2 0.13 0.06 0.08 -0.04 3.95 4.18 3llqA1 SER 67 HB3 0.09 0.01 -0.03 -0.04 3.93 3.97 3llqA1 VAL 68 H 0.03 0.49 -0.19 -0.55 8.24 8.02 3llqA1 VAL 68 HA 0.08 0.01 0.36 -0.75 4.13 3.83 3llqA1 VAL 68 HB 0.04 0.07 0.16 -0.04 2.12 2.35 3llqA1 VAL 68 HG13 0.06 0.00 -0.13 -0.04 0.97 0.86 3llqA1 VAL 68 HG23 0.11 0.02 0.03 -0.04 0.95 1.07 3llqA1 GLY 69 H -0.05 0.42 -0.26 -0.55 8.43 7.99 3llqA1 GLY 69 HA2 -0.01 0.02 0.25 -0.51 4.01 3.76 3llqA1 GLY 69 HA3 -0.06 0.11 0.28 -0.51 4.01 3.83 3llqA1 LEU 70 H -0.17 0.71 -0.09 -0.55 8.37 8.27 3llqA1 LEU 70 HA -0.08 0.06 0.45 -0.75 4.35 4.03 3llqA1 LEU 70 HB2 -0.30 0.07 0.02 -0.04 1.64 1.38 3llqA1 LEU 70 HB3 -0.09 -0.04 -0.11 -0.04 1.64 1.36 3llqA1 LEU 70 HG -0.39 0.07 -0.02 -0.04 1.64 1.25 3llqA1 LEU 70 HD13 -0.75 -0.01 -0.15 -0.04 0.93 -0.02 3llqA1 LEU 70 HD23 -0.20 0.00 -0.08 -0.04 0.89 0.57 3llqA1 THR 71 H 0.05 0.44 -0.34 -0.55 8.28 7.88 3llqA1 THR 71 HA 0.15 0.19 0.64 -0.75 4.39 4.61 3llqA1 THR 71 HB 0.10 0.08 0.19 -0.04 4.32 4.65 3llqA1 THR 71 HG23 0.06 -0.02 -0.02 -0.04 1.22 1.20 3llqA1 VAL 72 H 0.04 0.64 0.05 -0.55 8.24 8.43 3llqA1 VAL 72 HA 0.04 -0.02 0.37 -0.75 4.13 3.77 3llqA1 VAL 72 HB 0.03 0.11 0.19 -0.04 2.12 2.42 3llqA1 VAL 72 HG13 0.04 0.00 -0.04 -0.04 0.97 0.92 3llqA1 VAL 72 HG23 0.04 0.01 0.08 -0.04 0.95 1.04 3llqA1 ALA 73 H 0.04 0.29 -0.47 -0.55 8.40 7.71 3llqA1 ALA 73 HA 0.08 0.11 0.52 -0.75 4.34 4.30 3llqA1 ALA 73 HB3 0.09 -0.03 0.11 -0.04 1.41 1.54 3llqA1 GLY 74 H 0.05 0.51 -0.50 -0.55 8.43 7.95 3llqA1 GLY 74 HA2 0.03 -0.01 0.33 -0.51 4.01 3.85 3llqA1 GLY 74 HA3 0.04 0.05 0.49 -0.51 4.01 4.08 3llqA1 ARG 75 H 0.07 0.34 -0.17 -0.55 8.46 8.15 3llqA1 ARG 75 HA 0.06 0.14 0.72 -0.75 4.34 4.51 3llqA1 ARG 75 HB2 0.03 -0.01 0.04 -0.04 1.90 1.91 3llqA1 ARG 75 HB3 0.04 -0.04 0.02 -0.04 1.80 1.79 3llqA1 ARG 75 HG2 0.06 0.06 -0.13 -0.04 1.67 1.61 3llqA1 ARG 75 HG3 -0.02 -0.04 -0.02 -0.04 1.67 1.55 3llqA1 ARG 75 HD2 0.02 -0.02 0.01 -0.04 3.22 3.20 3llqA1 ARG 75 HD3 0.05 0.03 -0.01 -0.04 3.22 3.25 3llqA1 PHE 76 H 0.12 0.23 -0.16 -0.55 8.34 7.98 3llqA1 PHE 76 HA -0.02 0.20 0.77 -0.75 4.62 4.81 3llqA1 PHE 76 HB2 0.01 0.06 -0.43 -0.04 3.15 2.75 3llqA1 PHE 76 HB3 -0.02 -0.06 -0.44 -0.04 3.06 2.51 3llqA1 PHE 76 HD2 -0.03 0.04 -0.15 -0.04 7.28 7.10 3llqA1 PHE 76 HE2 -0.40 -0.04 -0.15 -0.04 7.38 6.74 3llqA1 PHE 76 HZ -1.67 -0.03 -0.14 -0.04 7.32 5.44 3llqA1 PRO 77 HA -0.17 0.09 0.37 -0.51 4.44 4.22 3llqA1 PRO 77 HB2 -0.26 -0.16 0.03 -0.04 2.28 1.84 3llqA1 PRO 77 HB3 -0.18 0.11 0.09 -0.04 2.02 2.01 3llqA1 PRO 77 HG2 -0.65 -0.06 0.11 -0.04 2.03 1.39 3llqA1 PRO 77 HG3 -0.26 0.11 0.07 -0.04 2.03 1.91 3llqA1 PRO 77 HD2 -0.58 0.16 0.20 -0.04 3.68 3.42 3llqA1 PRO 77 HD3 -0.20 0.23 0.08 -0.04 3.65 3.73 3llqA1 ALA 78 H -0.09 0.23 0.23 -0.55 8.40 8.23 3llqA1 ALA 78 HA -0.01 0.09 0.40 -0.75 4.34 4.07 3llqA1 ALA 78 HB3 -0.00 0.03 0.14 -0.04 1.41 1.54 3llqA1 SER 79 H -0.12 0.06 -0.40 -0.55 8.46 7.45 3llqA1 SER 79 HA -0.03 0.07 0.24 -0.75 4.49 4.01 3llqA1 SER 79 HB2 -0.04 0.03 0.09 -0.04 3.95 3.98 3llqA1 SER 79 HB3 -0.05 0.00 0.06 -0.04 3.93 3.90 3llqA1 SER 80 H -0.30 0.63 -0.35 -0.55 8.46 7.89 3llqA1 SER 80 HA -0.03 0.16 0.88 -0.75 4.49 4.75 3llqA1 SER 80 HB2 -0.89 0.16 0.04 -0.04 3.95 3.22 3llqA1 SER 80 HB3 -0.25 -0.07 0.10 -0.04 3.93 3.66 3llqA1 LEU 81 H 0.00 0.51 -0.18 -0.55 8.37 8.15 3llqA1 LEU 81 HA 0.29 0.01 0.22 -0.75 4.35 4.13 3llqA1 LEU 81 HB2 0.16 0.06 0.10 -0.04 1.64 1.93 3llqA1 LEU 81 HB3 0.09 0.10 0.21 -0.04 1.64 2.00 3llqA1 LEU 81 HG 0.14 -0.04 -0.15 -0.04 1.64 1.54 3llqA1 LEU 81 HD13 0.18 -0.01 -0.13 -0.04 0.93 0.93 3llqA1 LEU 81 HD23 0.11 0.02 -0.00 -0.04 0.89 0.97 3llqA1 VAL 82 H 0.09 0.21 -0.09 -0.55 8.24 7.91 3llqA1 VAL 82 HA 0.14 0.00 0.28 -0.75 4.13 3.79 3llqA1 VAL 82 HB 0.07 0.09 0.07 -0.04 2.12 2.31 3llqA1 VAL 82 HG13 0.07 -0.00 -0.18 -0.04 0.97 0.82 3llqA1 VAL 82 HG23 0.07 0.01 0.02 -0.04 0.95 1.01 3llqA1 PRO 83 HA 0.12 0.04 0.48 -0.51 4.44 4.56 3llqA1 PRO 83 HB2 0.23 0.09 0.04 -0.04 2.28 2.60 3llqA1 PRO 83 HB3 0.12 0.01 0.06 -0.04 2.02 2.16 3llqA1 PRO 83 HG2 0.08 0.13 0.08 -0.04 2.03 2.28 3llqA1 PRO 83 HG3 0.07 0.02 0.05 -0.04 2.03 2.13 3llqA1 PRO 83 HD2 0.11 0.11 -0.61 -0.04 3.68 3.25 3llqA1 PRO 83 HD3 0.08 0.06 0.00 -0.04 3.65 3.75 3llqA1 TYR 84 H 0.40 0.67 -0.15 -0.55 8.29 8.66 3llqA1 TYR 84 HA 0.09 -0.03 0.35 -0.75 4.56 4.21 3llqA1 TYR 84 HB2 0.18 0.26 0.17 -0.04 3.06 3.63 3llqA1 TYR 84 HB3 0.07 -0.14 -0.05 -0.04 2.98 2.81 3llqA1 TYR 84 HD2 -0.16 -0.08 -0.02 -0.04 7.15 6.85 3llqA1 TYR 84 HE2 -0.50 0.02 -0.01 -0.04 6.85 6.33 3llqA1 VAL 85 H 0.25 0.62 -0.14 -0.55 8.24 8.43 3llqA1 VAL 85 HA 0.21 -0.11 0.28 -0.75 4.13 3.76 3llqA1 VAL 85 HB 0.21 0.13 0.14 -0.04 2.12 2.57 3llqA1 VAL 85 HG13 0.38 -0.03 -0.01 -0.04 0.97 1.26 3llqA1 VAL 85 HG23 0.22 0.05 0.03 -0.04 0.95 1.22 3llqA1 ILE 86 H 0.16 0.59 -0.16 -0.55 8.25 8.29 3llqA1 ILE 86 HA 0.15 0.00 0.37 -0.75 4.18 3.95 3llqA1 ILE 86 HB 0.10 0.12 0.14 -0.04 1.89 2.21 3llqA1 ILE 86 HG12 0.11 0.33 0.04 -0.04 1.49 1.93 3llqA1 ILE 86 HG13 0.07 -0.03 -0.02 -0.04 1.21 1.18 3llqA1 ILE 86 HG23 0.08 -0.02 -0.11 -0.04 0.93 0.84 3llqA1 ILE 86 HD13 0.09 -0.03 -0.04 -0.04 0.88 0.86 3llqA1 ALA 87 H 0.12 0.65 0.00 -0.55 8.40 8.63 3llqA1 ALA 87 HA 0.13 0.04 0.53 -0.75 4.34 4.29 3llqA1 ALA 87 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 3llqA1 GLN 88 H 0.14 0.50 -0.29 -0.55 8.47 8.28 3llqA1 GLN 88 HA 0.11 0.10 0.36 -0.75 4.36 4.17 3llqA1 GLN 88 HB2 0.14 0.14 0.10 -0.04 2.15 2.49 3llqA1 GLN 88 HB3 0.11 -0.08 -0.14 -0.04 2.02 1.86 3llqA1 GLN 88 HG2 0.15 -0.10 -0.10 -0.04 2.40 2.31 3llqA1 GLN 88 HG3 0.09 0.17 -0.02 -0.04 2.39 2.59 3llqA1 GLN 88 HE21 0.25 0.08 -0.25 -0.04 6.97 7.01 3llqA1 GLN 88 HE22 0.12 -0.06 -0.09 -0.04 7.69 7.62 3llqA1 VAL 89 H 0.17 0.63 0.05 -0.55 8.24 8.54 3llqA1 VAL 89 HA 0.13 0.00 0.60 -0.75 4.13 4.11 3llqA1 VAL 89 HB 0.21 0.10 0.14 -0.04 2.12 2.53 3llqA1 VAL 89 HG13 0.23 -0.00 -0.04 -0.04 0.97 1.12 3llqA1 VAL 89 HG23 0.37 0.04 0.08 -0.04 0.95 1.41 3llqA1 ALA 90 H 0.17 0.43 -0.31 -0.55 8.40 8.14 3llqA1 ALA 90 HA 0.18 0.03 0.50 -0.75 4.34 4.30 3llqA1 ALA 90 HB3 0.25 0.04 0.10 -0.04 1.41 1.76 3llqA1 GLY 91 H 0.15 0.53 -0.08 -0.55 8.43 8.48 3llqA1 GLY 91 HA2 -0.56 0.02 0.52 -0.51 4.01 3.48 3llqA1 GLY 91 HA3 -0.28 0.12 0.38 -0.51 4.01 3.73 3llqA1 ALA 92 H 0.05 0.44 -0.28 -0.55 8.40 8.06 3llqA1 ALA 92 HA -0.04 0.05 0.30 -0.75 4.34 3.89 3llqA1 ALA 92 HB3 0.03 -0.00 0.05 -0.04 1.41 1.44 3llqA1 ILE 93 H 0.12 0.49 -0.15 -0.55 8.25 8.15 3llqA1 ILE 93 HA 0.20 0.01 0.49 -0.75 4.18 4.12 3llqA1 ILE 93 HB 0.17 0.08 0.17 -0.04 1.89 2.26 3llqA1 ILE 93 HG12 0.16 -0.04 0.00 -0.04 1.49 1.57 3llqA1 ILE 93 HG13 0.15 0.19 0.15 -0.04 1.21 1.65 3llqA1 ILE 93 HG23 0.20 -0.01 -0.11 -0.04 0.93 0.98 3llqA1 ILE 93 HD13 0.13 -0.03 -0.06 -0.04 0.88 0.88 3llqA1 VAL 94 H 0.18 0.61 -0.10 -0.55 8.24 8.38 3llqA1 VAL 94 HA 0.23 0.03 0.45 -0.75 4.13 4.09 3llqA1 VAL 94 HB 0.29 0.07 0.16 -0.04 2.12 2.60 3llqA1 VAL 94 HG13 0.34 -0.02 -0.04 -0.04 0.97 1.21 3llqA1 VAL 94 HG23 0.32 0.05 0.04 -0.04 0.95 1.32 3llqA1 ALA 95 H 0.04 0.61 -0.13 -0.55 8.40 8.37 3llqA1 ALA 95 HA -0.31 -0.02 0.46 -0.75 4.34 3.71 3llqA1 ALA 95 HB3 -0.55 0.00 0.12 -0.04 1.41 0.94 3llqA1 ALA 96 H -0.04 0.70 -0.09 -0.55 8.40 8.42 3llqA1 ALA 96 HA -0.20 0.01 0.34 -0.75 4.34 3.74 3llqA1 ALA 96 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.33 3llqA1 ALA 97 H -0.00 0.47 -0.32 -0.55 8.40 7.99 3llqA1 ALA 97 HA -0.49 0.02 0.39 -0.75 4.34 3.51 3llqA1 ALA 97 HB3 0.29 0.03 0.09 -0.04 1.41 1.78 3llqA1 ALA 98 H 0.16 0.48 -0.09 -0.55 8.40 8.40 3llqA1 ALA 98 HA 0.22 0.02 0.55 -0.75 4.34 4.38 3llqA1 ALA 98 HB3 0.39 0.01 0.10 -0.04 1.41 1.87 3llqA1 LEU 99 H 0.11 0.64 -0.03 -0.55 8.37 8.55 3llqA1 LEU 99 HA 0.08 -0.01 0.49 -0.75 4.35 4.16 3llqA1 LEU 99 HB2 -0.05 0.19 0.14 -0.04 1.64 1.88 3llqA1 LEU 99 HB3 -0.17 -0.05 -0.02 -0.04 1.64 1.37 3llqA1 LEU 99 HG -0.32 0.08 0.05 -0.04 1.64 1.40 3llqA1 LEU 99 HD13 -0.51 0.02 -0.10 -0.04 0.93 0.30 3llqA1 LEU 99 HD23 -0.92 0.01 0.09 -0.04 0.89 0.02 3llqA1 TYR 100 H 0.11 0.52 -0.19 -0.55 8.29 8.17 3llqA1 TYR 100 HA -0.08 0.00 0.43 -0.75 4.56 4.16 3llqA1 TYR 100 HB2 -0.55 0.10 0.12 -0.04 3.06 2.69 3llqA1 TYR 100 HB3 -0.19 0.06 0.18 -0.04 2.98 2.99 3llqA1 TYR 100 HD2 -0.31 0.02 -0.11 -0.04 7.15 6.71 3llqA1 TYR 100 HE2 -0.06 -0.01 -0.03 -0.04 6.85 6.71 3llqA1 VAL 101 H 0.20 0.57 -0.08 -0.55 8.24 8.38 3llqA1 VAL 101 HA 0.09 -0.01 0.36 -0.75 4.13 3.82 3llqA1 VAL 101 HB 0.15 0.10 0.20 -0.04 2.12 2.53 3llqA1 VAL 101 HG13 0.09 -0.02 -0.12 -0.04 0.97 0.87 3llqA1 VAL 101 HG23 0.19 0.02 0.07 -0.04 0.95 1.18 3llqA1 ILE 102 H 0.14 0.53 -0.22 -0.55 8.25 8.15 3llqA1 ILE 102 HA 0.05 0.02 0.35 -0.75 4.18 3.84 3llqA1 ILE 102 HB 0.23 0.06 0.14 -0.04 1.89 2.29 3llqA1 ILE 102 HG12 0.09 -0.05 0.01 -0.04 1.49 1.50 3llqA1 ILE 102 HG13 0.16 -0.02 0.01 -0.04 1.21 1.32 3llqA1 ILE 102 HG23 -0.13 -0.01 -0.15 -0.04 0.93 0.60 3llqA1 ILE 102 HD13 0.37 -0.02 -0.07 -0.04 0.88 1.12 3llqA1 ALA 103 H 0.12 0.80 -0.02 -0.55 8.40 8.76 3llqA1 ALA 103 HA 0.25 -0.00 0.38 -0.75 4.34 4.21 3llqA1 ALA 103 HB3 0.06 -0.01 0.08 -0.04 1.41 1.49 3llqA1 THR 104 H -0.19 0.55 -0.18 -0.55 8.28 7.92 3llqA1 THR 104 HA -0.10 0.09 0.43 -0.75 4.39 4.05 3llqA1 THR 104 HB -0.13 -0.09 0.14 -0.04 4.32 4.20 3llqA1 THR 104 HG23 -0.58 0.03 0.04 -0.04 1.22 0.67 3llqA1 GLY 105 H -0.02 0.44 -0.58 -0.55 8.43 7.73 3llqA1 GLY 105 HA2 -0.01 -0.01 0.56 -0.51 4.01 4.04 3llqA1 GLY 105 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 3llqA1 LYS 106 H -0.01 0.35 -0.61 -0.55 8.42 7.60 3llqA1 LYS 106 HA 0.00 0.07 0.91 -0.75 4.32 4.55 3llqA1 LYS 106 HB2 0.02 -0.01 0.05 -0.04 1.87 1.89 3llqA1 LYS 106 HB3 0.02 0.13 0.18 -0.04 1.79 2.09 3llqA1 LYS 106 HG2 0.02 0.08 -0.30 -0.04 1.46 1.21 3llqA1 LYS 106 HG3 0.02 -0.06 0.00 -0.04 1.46 1.39 3llqA1 LYS 106 HD2 0.07 -0.01 0.01 -0.04 1.69 1.72 3llqA1 LYS 106 HD3 0.06 0.02 0.01 -0.04 1.68 1.72 3llqA1 LYS 106 HE2 0.06 0.00 0.00 -0.04 2.99 3.01 3llqA1 LYS 106 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 3llqA1 ALA 107 H 0.00 0.11 0.03 -0.55 8.40 8.00 3llqA1 ALA 107 HA -0.00 0.03 0.29 -0.75 4.34 3.91 3llqA1 ALA 107 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 3llqA1 GLY 108 H -0.00 0.11 0.20 -0.55 8.43 8.19 3llqA1 GLY 108 HA2 0.00 -0.00 0.35 -0.51 4.01 3.85 3llqA1 GLY 108 HA3 0.00 -0.01 0.32 -0.51 4.01 3.81 3llqA1 ILE 109 H -0.01 0.28 -0.17 -0.55 8.25 7.80 3llqA1 ILE 109 HA 0.01 0.06 0.53 -0.75 4.18 4.03 3llqA1 ILE 109 HB 0.01 0.13 0.01 -0.04 1.89 2.00 3llqA1 ILE 109 HG12 0.02 -0.07 -0.37 -0.04 1.49 1.03 3llqA1 ILE 109 HG13 0.03 -0.04 0.01 -0.04 1.21 1.18 3llqA1 ILE 109 HG23 -0.03 -0.00 -0.09 -0.04 0.93 0.76 3llqA1 ILE 109 HD13 0.06 0.00 -0.06 -0.04 0.88 0.84 3llqA1 ASP 110 H 0.02 0.19 0.13 -0.55 8.40 8.19 3llqA1 ASP 110 HA 0.02 0.17 0.99 -0.75 4.63 5.06 3llqA1 ASP 110 HB2 0.02 0.07 0.07 -0.04 2.71 2.83 3llqA1 ASP 110 HB3 0.03 0.01 0.16 -0.04 2.70 2.86 3llqA1 LEU 111 H 0.01 0.21 0.03 -0.55 8.37 8.08 3llqA1 LEU 111 HA 0.07 0.13 0.37 -0.75 4.35 4.16 3llqA1 LEU 111 HB2 -0.04 0.01 0.09 -0.04 1.64 1.66 3llqA1 LEU 111 HB3 -0.02 0.02 -0.07 -0.04 1.64 1.53 3llqA1 LEU 111 HG -0.13 -0.01 -0.02 -0.04 1.64 1.45 3llqA1 LEU 111 HD13 -0.03 0.01 -0.18 -0.04 0.93 0.69 3llqA1 LEU 111 HD23 -0.34 0.02 -0.02 -0.04 0.89 0.51 3llqA1 GLY 112 H 0.08 0.03 -0.17 -0.55 8.43 7.82 3llqA1 GLY 112 HA2 0.13 0.03 0.23 -0.51 4.01 3.88 3llqA1 GLY 112 HA3 0.13 0.07 0.38 -0.51 4.01 4.08 3llqA1 GLY 113 H 0.20 0.15 0.17 -0.55 8.43 8.41 3llqA1 GLY 113 HA2 0.40 0.09 0.53 -0.51 4.01 4.52 3llqA1 GLY 113 HA3 0.37 0.05 0.31 -0.51 4.01 4.23 3llqA1 PHE 114 H 0.23 0.41 -0.25 -0.55 8.34 8.18 3llqA1 PHE 114 HA -0.02 0.11 0.23 -0.75 4.62 4.19 3llqA1 PHE 114 HB2 0.04 0.02 -0.31 -0.04 3.15 2.86 3llqA1 PHE 114 HB3 0.00 0.10 -0.26 -0.04 3.06 2.86 3llqA1 PHE 114 HD2 -0.01 0.07 0.02 -0.04 7.28 7.32 3llqA1 PHE 114 HE2 -0.20 -0.01 -0.06 -0.04 7.38 7.08 3llqA1 PHE 114 HZ -0.20 0.10 -0.01 -0.04 7.32 7.17 3llqA1 ALA 115 H 0.05 0.02 -0.32 -0.55 8.40 7.60 3llqA1 ALA 115 HA -0.03 0.01 0.21 -0.75 4.34 3.77 3llqA1 ALA 115 HB3 -0.21 0.03 0.03 -0.04 1.41 1.22 3llqA1 SER 116 H 0.03 0.50 -0.52 -0.55 8.46 7.92 3llqA1 SER 116 HA -0.12 -0.01 0.52 -0.75 4.49 4.13 3llqA1 SER 116 HB2 -0.04 -0.04 0.04 -0.04 3.95 3.86 3llqA1 SER 116 HB3 -0.28 0.00 0.00 -0.04 3.93 3.61 3llqA1 ASN 117 H -0.26 0.04 0.16 -0.55 8.53 7.92 3llqA1 ASN 117 HA -0.21 0.27 0.77 -0.75 4.76 4.84 3llqA1 ASN 117 HB2 -1.42 -0.14 0.04 -0.04 2.88 1.32 3llqA1 ASN 117 HB3 -1.29 0.00 0.02 -0.04 2.79 1.48 3llqA1 ASN 117 HD21 -0.36 0.44 -0.67 -0.04 7.03 6.40 3llqA1 ASN 117 HD22 -0.35 0.26 -0.33 -0.04 7.74 7.27 3llqA1 GLY 118 H 0.05 0.36 0.13 -0.55 8.43 8.42 3llqA1 GLY 118 HA2 0.57 0.04 0.42 -0.51 4.01 4.53 3llqA1 GLY 118 HA3 0.29 0.10 0.17 -0.51 4.01 4.06 3llqA1 TYR 119 H -0.19 0.18 0.04 -0.55 8.29 7.76 3llqA1 TYR 119 HA 0.10 0.30 0.55 -0.75 4.56 4.76 3llqA1 TYR 119 HB2 0.05 -0.09 -0.03 -0.04 3.06 2.95 3llqA1 TYR 119 HB3 0.07 0.08 -0.12 -0.04 2.98 2.98 3llqA1 TYR 119 HD2 -0.03 -0.02 -0.19 -0.04 7.15 6.86 3llqA1 TYR 119 HE2 -0.05 0.06 0.03 -0.04 6.85 6.85 3llqA1 GLY 120 H 0.27 0.30 0.11 -0.55 8.43 8.57 3llqA1 GLY 120 HA2 0.09 0.10 0.19 -0.51 4.01 3.88 3llqA1 GLY 120 HA3 0.10 -0.06 0.52 -0.51 4.01 4.06 3llqA1 GLU 121 H -0.13 0.10 0.23 -0.55 8.60 8.24 3llqA1 GLU 121 HA -0.21 0.13 0.45 -0.75 4.29 3.90 3llqA1 GLU 121 HB2 -0.23 -0.04 0.14 -0.04 2.09 1.91 3llqA1 GLU 121 HB3 -0.66 -0.01 0.05 -0.04 1.99 1.33 3llqA1 GLU 121 HG2 -0.54 0.06 0.03 -0.04 2.34 1.85 3llqA1 GLU 121 HG3 -0.25 0.02 0.09 -0.04 2.34 2.16 3llqA1 HIS 122 H -0.26 0.47 -0.30 -0.55 8.41 7.77 3llqA1 HIS 122 HA -0.47 0.28 0.78 -0.75 4.63 4.46 3llqA1 HIS 122 HB2 -0.64 -0.08 0.02 -0.04 3.26 2.51 3llqA1 HIS 122 HB3 -1.61 0.05 0.02 -0.04 3.20 1.61 3llqA1 HIS 122 HD2 -0.33 -0.01 -0.01 -0.04 6.97 6.58 3llqA1 HIS 122 HE1 -0.60 0.01 -0.05 -0.04 7.75 7.07 3llqA1 SER 123 H -0.06 0.23 -0.77 -0.55 8.46 7.32 3llqA1 SER 123 HA 0.05 0.25 0.50 -0.75 4.49 4.53 3llqA1 SER 123 HB2 0.15 0.03 0.15 -0.04 3.95 4.24 3llqA1 SER 123 HB3 0.08 0.18 0.08 -0.04 3.93 4.24 3llqA1 PRO 124 HA 0.04 0.06 0.28 -0.51 4.44 4.31 3llqA1 PRO 124 HB2 0.05 0.03 0.06 -0.04 2.28 2.38 3llqA1 PRO 124 HB3 0.13 -0.02 0.04 -0.04 2.02 2.13 3llqA1 PRO 124 HG2 -0.10 0.13 0.04 -0.04 2.03 2.06 3llqA1 PRO 124 HG3 0.01 0.05 -0.01 -0.04 2.03 2.04 3llqA1 PRO 124 HD2 0.01 0.07 -0.25 -0.04 3.68 3.46 3llqA1 PRO 124 HD3 0.01 0.25 0.05 -0.04 3.65 3.91 3llqA1 GLY 125 H 0.16 0.21 -0.31 -0.55 8.43 7.95 3llqA1 GLY 125 HA2 0.06 0.17 0.72 -0.51 4.01 4.46 3llqA1 GLY 125 HA3 0.23 -0.02 0.26 -0.51 4.01 3.97 3llqA1 GLY 126 H 0.05 0.42 -0.30 -0.55 8.43 8.05 3llqA1 GLY 126 HA2 -0.04 0.27 0.28 -0.51 4.01 4.01 3llqA1 GLY 126 HA3 -0.09 0.03 0.29 -0.51 4.01 3.73 3llqA1 TYR 127 H 0.26 0.06 -0.11 -0.55 8.29 7.95 3llqA1 TYR 127 HA 0.01 0.11 0.61 -0.75 4.56 4.54 3llqA1 TYR 127 HB2 0.02 0.12 0.14 -0.04 3.06 3.29 3llqA1 TYR 127 HB3 0.01 -0.11 0.04 -0.04 2.98 2.87 3llqA1 TYR 127 HD2 0.00 -0.06 -0.02 -0.04 7.15 7.03 3llqA1 TYR 127 HE2 0.00 0.01 -0.08 -0.04 6.85 6.74 3llqA1 SER 128 H 0.13 0.12 0.21 -0.55 8.46 8.37 3llqA1 SER 128 HA 0.11 0.13 0.37 -0.75 4.49 4.34 3llqA1 SER 128 HB2 0.06 -0.02 0.17 -0.04 3.95 4.11 3llqA1 SER 128 HB3 0.05 0.19 0.18 -0.04 3.93 4.31 3llqA1 LEU 129 H 0.13 0.22 0.20 -0.55 8.37 8.38 3llqA1 LEU 129 HA -0.23 0.09 0.48 -0.75 4.35 3.94 3llqA1 LEU 129 HB2 0.04 0.04 0.16 -0.04 1.64 1.84 3llqA1 LEU 129 HB3 -0.02 0.01 0.11 -0.04 1.64 1.69 3llqA1 LEU 129 HG -1.12 0.01 0.06 -0.04 1.64 0.54 3llqA1 LEU 129 HD13 0.22 0.02 0.01 -0.04 0.93 1.14 3llqA1 LEU 129 HD23 -0.08 -0.01 -0.14 -0.04 0.89 0.63 3llqA1 VAL 130 H 0.01 0.09 -0.17 -0.55 8.24 7.61 3llqA1 VAL 130 HA -0.03 0.11 0.37 -0.75 4.13 3.83 3llqA1 VAL 130 HB 0.02 -0.02 0.06 -0.04 2.12 2.14 3llqA1 VAL 130 HG13 0.01 0.03 -0.09 -0.04 0.97 0.87 3llqA1 VAL 130 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 3llqA1 SER 131 H 0.04 0.03 -0.14 -0.55 8.46 7.85 3llqA1 SER 131 HA 0.01 0.07 0.60 -0.75 4.49 4.41 3llqA1 SER 131 HB2 0.15 0.05 0.10 -0.04 3.95 4.21 3llqA1 SER 131 HB3 0.06 0.06 -0.00 -0.04 3.93 4.01 3llqA1 ALA 132 H 0.01 0.55 -0.20 -0.55 8.40 8.21 3llqA1 ALA 132 HA -0.02 0.02 0.27 -0.75 4.34 3.86 3llqA1 ALA 132 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 3llqA1 LEU 133 H -0.12 0.55 -0.11 -0.55 8.37 8.14 3llqA1 LEU 133 HA -0.15 -0.00 0.46 -0.75 4.35 3.90 3llqA1 LEU 133 HB2 -0.14 0.01 0.11 -0.04 1.64 1.58 3llqA1 LEU 133 HB3 -0.06 0.08 0.18 -0.04 1.64 1.80 3llqA1 LEU 133 HG -0.03 -0.01 -0.19 -0.04 1.64 1.36 3llqA1 LEU 133 HD13 -0.07 -0.01 0.03 -0.04 0.93 0.84 3llqA1 LEU 133 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 3llqA1 LEU 134 H -0.04 0.54 -0.09 -0.55 8.37 8.24 3llqA1 LEU 134 HA -0.01 0.03 0.35 -0.75 4.35 3.97 3llqA1 LEU 134 HB2 -0.02 0.07 0.20 -0.04 1.64 1.85 3llqA1 LEU 134 HB3 -0.00 -0.02 0.03 -0.04 1.64 1.61 3llqA1 LEU 134 HG -0.01 0.14 0.10 -0.04 1.64 1.84 3llqA1 LEU 134 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 3llqA1 LEU 134 HD23 0.01 -0.01 0.00 -0.04 0.89 0.84 3llqA1 ILE 135 H -0.05 0.57 -0.10 -0.55 8.25 8.12 3llqA1 ILE 135 HA -0.04 0.03 0.39 -0.75 4.18 3.80 3llqA1 ILE 135 HB -0.09 0.08 0.11 -0.04 1.89 1.94 3llqA1 ILE 135 HG12 -0.10 -0.06 0.02 -0.04 1.49 1.31 3llqA1 ILE 135 HG13 -0.08 0.00 0.03 -0.04 1.21 1.12 3llqA1 ILE 135 HG23 -0.10 0.01 -0.09 -0.04 0.93 0.71 3llqA1 ILE 135 HD13 -0.17 0.00 -0.06 -0.04 0.88 0.62 3llqA1 GLU 136 H -0.05 0.57 -0.17 -0.55 8.60 8.40 3llqA1 GLU 136 HA -0.06 0.01 0.59 -0.75 4.29 4.08 3llqA1 GLU 136 HB2 -0.06 0.14 0.07 -0.04 2.09 2.20 3llqA1 GLU 136 HB3 -0.02 -0.13 -0.10 -0.04 1.99 1.70 3llqA1 GLU 136 HG2 -0.00 0.06 0.04 -0.04 2.34 2.40 3llqA1 GLU 136 HG3 0.10 0.03 -0.03 -0.04 2.34 2.40 3llqA1 ILE 137 H -0.02 0.49 -0.14 -0.55 8.25 8.03 3llqA1 ILE 137 HA 0.01 0.06 0.67 -0.75 4.18 4.17 3llqA1 ILE 137 HB 0.00 0.11 0.17 -0.04 1.89 2.13 3llqA1 ILE 137 HG12 0.01 -0.04 0.08 -0.04 1.49 1.50 3llqA1 ILE 137 HG13 -0.02 0.01 0.13 -0.04 1.21 1.29 3llqA1 ILE 137 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.69 3llqA1 ILE 137 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 3llqA1 ILE 138 H 0.02 0.69 0.03 -0.55 8.25 8.44 3llqA1 ILE 138 HA 0.13 0.03 0.50 -0.75 4.18 4.08 3llqA1 ILE 138 HB 0.03 0.01 0.22 -0.04 1.89 2.11 3llqA1 ILE 138 HG12 0.09 -0.02 0.05 -0.04 1.49 1.57 3llqA1 ILE 138 HG13 0.04 0.05 0.13 -0.04 1.21 1.39 3llqA1 ILE 138 HG23 0.13 -0.00 -0.08 -0.04 0.93 0.93 3llqA1 ILE 138 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 3llqA1 LEU 139 H 0.01 0.57 -0.03 -0.55 8.37 8.38 3llqA1 LEU 139 HA 0.08 0.01 0.30 -0.75 4.35 3.99 3llqA1 LEU 139 HB2 -0.07 0.03 0.12 -0.04 1.64 1.68 3llqA1 LEU 139 HB3 -0.09 -0.02 0.02 -0.04 1.64 1.50 3llqA1 LEU 139 HG -0.06 0.09 0.15 -0.04 1.64 1.77 3llqA1 LEU 139 HD13 -0.14 -0.02 -0.01 -0.04 0.93 0.71 3llqA1 LEU 139 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.75 3llqA1 THR 140 H 0.02 0.46 -0.25 -0.55 8.28 7.96 3llqA1 THR 140 HA 0.10 0.06 0.58 -0.75 4.39 4.38 3llqA1 THR 140 HB 0.03 0.00 0.20 -0.04 4.32 4.52 3llqA1 THR 140 HG23 0.06 0.02 0.02 -0.04 1.22 1.29 3llqA1 ALA 141 H 0.07 0.60 -0.16 -0.55 8.40 8.37 3llqA1 ALA 141 HA 0.00 0.09 0.42 -0.75 4.34 4.10 3llqA1 ALA 141 HB3 -0.00 0.02 0.17 -0.04 1.41 1.55 3llqA1 PHE 142 H 0.27 0.55 -0.05 -0.55 8.34 8.56 3llqA1 PHE 142 HA 0.06 0.01 0.55 -0.75 4.62 4.48 3llqA1 PHE 142 HB2 0.04 0.08 0.10 -0.04 3.15 3.32 3llqA1 PHE 142 HB3 0.05 -0.00 0.00 -0.04 3.06 3.07 3llqA1 PHE 142 HD2 0.05 0.07 0.01 -0.04 7.28 7.36 3llqA1 PHE 142 HE2 0.05 -0.00 -0.02 -0.04 7.38 7.36 3llqA1 PHE 142 HZ 0.03 0.00 -0.03 -0.04 7.32 7.29 3llqA1 PHE 143 H 0.26 0.41 -0.33 -0.55 8.34 8.13 3llqA1 PHE 143 HA 0.02 0.01 0.31 -0.75 4.62 4.20 3llqA1 PHE 143 HB2 -0.00 0.10 0.16 -0.04 3.15 3.37 3llqA1 PHE 143 HB3 -0.03 0.10 0.17 -0.04 3.06 3.26 3llqA1 PHE 143 HD2 -0.02 -0.02 0.01 -0.04 7.28 7.20 3llqA1 PHE 143 HE2 0.00 0.12 0.03 -0.04 7.38 7.49 3llqA1 PHE 143 HZ 0.03 0.01 -0.03 -0.04 7.32 7.29 3llqA1 LEU 144 H 0.03 0.51 -0.21 -0.55 8.37 8.15 3llqA1 LEU 144 HA -0.30 -0.01 0.40 -0.75 4.35 3.68 3llqA1 LEU 144 HB2 -0.06 0.12 0.18 -0.04 1.64 1.84 3llqA1 LEU 144 HB3 -0.13 -0.02 -0.14 -0.04 1.64 1.31 3llqA1 LEU 144 HG -0.20 -0.05 0.01 -0.04 1.64 1.35 3llqA1 LEU 144 HD13 -0.02 -0.04 -0.01 -0.04 0.93 0.81 3llqA1 LEU 144 HD23 -0.20 -0.02 0.01 -0.04 0.89 0.64 3llqA1 ILE 145 H -0.10 0.50 -0.09 -0.55 8.25 8.01 3llqA1 ILE 145 HA -0.26 0.03 0.45 -0.75 4.18 3.64 3llqA1 ILE 145 HB -0.06 0.07 0.20 -0.04 1.89 2.05 3llqA1 ILE 145 HG12 -0.19 0.19 0.06 -0.04 1.49 1.50 3llqA1 ILE 145 HG13 -0.26 -0.05 -0.00 -0.04 1.21 0.86 3llqA1 ILE 145 HG23 0.18 -0.01 -0.08 -0.04 0.93 0.98 3llqA1 ILE 145 HD13 0.19 -0.02 0.05 -0.04 0.88 1.06 3llqA1 VAL 146 H -0.04 0.66 -0.11 -0.55 8.24 8.20 3llqA1 VAL 146 HA -0.11 -0.03 0.31 -0.75 4.13 3.55 3llqA1 VAL 146 HB -0.01 0.12 0.10 -0.04 2.12 2.30 3llqA1 VAL 146 HG13 -0.00 -0.00 -0.20 -0.04 0.97 0.72 3llqA1 VAL 146 HG23 0.11 0.03 0.03 -0.04 0.95 1.07 3llqA1 ILE 147 H -0.33 0.59 -0.06 -0.55 8.25 7.91 3llqA1 ILE 147 HA -0.27 -0.01 0.50 -0.75 4.18 3.64 3llqA1 ILE 147 HB -0.41 0.00 0.15 -0.04 1.89 1.59 3llqA1 ILE 147 HG12 -0.49 -0.03 0.02 -0.04 1.49 0.95 3llqA1 ILE 147 HG13 -0.65 0.10 0.09 -0.04 1.21 0.71 3llqA1 ILE 147 HG23 -0.32 -0.01 -0.18 -0.04 0.93 0.38 3llqA1 ILE 147 HD13 -1.07 -0.04 -0.10 -0.04 0.88 -0.37 3llqA1 LEU 148 H -0.52 0.83 -0.01 -0.55 8.37 8.12 3llqA1 LEU 148 HA -0.42 -0.01 0.37 -0.75 4.35 3.53 3llqA1 LEU 148 HB2 -1.38 0.10 0.17 -0.04 1.64 0.49 3llqA1 LEU 148 HB3 -1.62 -0.04 -0.02 -0.04 1.64 -0.09 3llqA1 LEU 148 HG -0.37 -0.06 -0.00 -0.04 1.64 1.16 3llqA1 LEU 148 HD13 -0.19 -0.01 -0.16 -0.04 0.93 0.53 3llqA1 LEU 148 HD23 -0.16 -0.01 -0.02 -0.04 0.89 0.66 3llqA1 GLY 149 H -1.11 0.89 0.02 -0.55 8.43 7.69 3llqA1 GLY 149 HA2 -0.56 0.00 0.40 -0.51 4.01 3.34 3llqA1 GLY 149 HA3 -0.47 -0.01 0.29 -0.51 4.01 3.31 3llqA1 SER 150 H -0.23 0.64 -0.20 -0.55 8.46 8.12 3llqA1 SER 150 HA -0.01 0.01 0.14 -0.75 4.49 3.87 3llqA1 SER 150 HB2 -0.00 -0.17 0.03 -0.04 3.95 3.77 3llqA1 SER 150 HB3 -0.05 -0.04 0.06 -0.04 3.93 3.87 3llqA1 THR 151 H -0.14 0.43 -0.28 -0.55 8.28 7.75 3llqA1 THR 151 HA -0.01 0.05 0.82 -0.75 4.39 4.50 3llqA1 THR 151 HB -0.05 -0.08 0.15 -0.04 4.32 4.30 3llqA1 THR 151 HG23 -0.10 -0.03 -0.00 -0.04 1.22 1.05 3llqA1 HIS 152 H 0.10 0.40 -0.28 -0.55 8.41 8.08 3llqA1 HIS 152 HA 0.06 0.01 0.50 -0.75 4.63 4.45 3llqA1 HIS 152 HB2 0.17 0.21 0.16 -0.04 3.26 3.76 3llqA1 HIS 152 HB3 0.12 0.04 0.14 -0.04 3.20 3.46 3llqA1 HIS 152 HD2 0.29 -0.02 0.06 -0.04 6.97 7.25 3llqA1 HIS 152 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.68 3llqA1 GLY 153 H -0.67 0.14 0.19 -0.55 8.43 7.53 3llqA1 GLY 153 HA2 -0.03 0.13 0.33 -0.51 4.01 3.93 3llqA1 GLY 153 HA3 -0.13 -0.03 0.34 -0.51 4.01 3.68 3llqA1 ARG 154 H 0.55 0.06 -0.39 -0.55 8.46 8.13 3llqA1 ARG 154 HA 0.12 0.05 0.42 -0.75 4.34 4.17 3llqA1 ARG 154 HB2 0.12 -0.03 0.10 -0.04 1.90 2.05 3llqA1 ARG 154 HB3 0.28 -0.02 0.05 -0.04 1.80 2.06 3llqA1 ARG 154 HG2 0.35 -0.01 -0.04 -0.04 1.67 1.93 3llqA1 ARG 154 HG3 0.14 0.05 -0.29 -0.04 1.67 1.53 3llqA1 ARG 154 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 3llqA1 ARG 154 HD3 0.04 -0.06 -0.01 -0.04 3.22 3.14 3llqA1 VAL 155 H 0.14 0.53 -0.50 -0.55 8.24 7.86 3llqA1 VAL 155 HA 0.07 0.10 0.87 -0.75 4.13 4.43 3llqA1 VAL 155 HB 0.09 0.18 -0.01 -0.04 2.12 2.34 3llqA1 VAL 155 HG13 0.09 -0.01 -0.05 -0.04 0.97 0.95 3llqA1 VAL 155 HG23 0.09 -0.05 -0.11 -0.04 0.95 0.84 3llqA1 PRO 156 HA 0.11 0.03 0.33 -0.51 4.44 4.40 3llqA1 PRO 156 HB2 0.41 0.02 -0.03 -0.04 2.28 2.65 3llqA1 PRO 156 HB3 0.17 -0.01 0.09 -0.04 2.02 2.23 3llqA1 PRO 156 HG2 0.06 -0.01 0.08 -0.04 2.03 2.11 3llqA1 PRO 156 HG3 0.08 0.04 0.08 -0.04 2.03 2.19 3llqA1 PRO 156 HD2 0.03 0.04 0.19 -0.04 3.68 3.89 3llqA1 PRO 156 HD3 0.05 0.28 0.25 -0.04 3.65 4.19 3llqA1 ALA 157 H 0.08 0.06 0.19 -0.55 8.40 8.19 3llqA1 ALA 157 HA 0.06 0.08 0.39 -0.75 4.34 4.12 3llqA1 ALA 157 HB3 0.03 0.01 0.14 -0.04 1.41 1.54 3llqA1 GLY 158 H 0.02 0.14 0.22 -0.55 8.43 8.26 3llqA1 GLY 158 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 3llqA1 GLY 158 HA3 -0.12 0.18 0.43 -0.51 4.01 3.98 3llqA1 PHE 159 H 0.12 0.40 -0.14 -0.55 8.34 8.17 3llqA1 PHE 159 HA 0.10 0.10 0.71 -0.75 4.62 4.78 3llqA1 PHE 159 HB2 0.03 0.21 0.06 -0.04 3.15 3.41 3llqA1 PHE 159 HB3 0.04 -0.09 0.04 -0.04 3.06 3.01 3llqA1 PHE 159 HD2 0.06 0.13 -0.04 -0.04 7.28 7.38 3llqA1 PHE 159 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.33 3llqA1 PHE 159 HZ 0.04 -0.03 -0.02 -0.04 7.32 7.26 3llqA1 ALA 160 H 0.06 0.09 -0.06 -0.55 8.40 7.94 3llqA1 ALA 160 HA 0.02 0.02 0.27 -0.75 4.34 3.89 3llqA1 ALA 160 HB3 -0.05 0.09 -0.04 -0.04 1.41 1.37 3llqA1 PRO 161 HA -0.13 0.05 0.33 -0.51 4.44 4.18 3llqA1 PRO 161 HB2 -0.94 0.04 -0.02 -0.04 2.28 1.32 3llqA1 PRO 161 HB3 -0.57 0.11 0.13 -0.04 2.02 1.64 3llqA1 PRO 161 HG2 -1.41 0.09 -0.07 -0.04 2.03 0.60 3llqA1 PRO 161 HG3 -0.42 0.03 -0.14 -0.04 2.03 1.45 3llqA1 PRO 161 HD2 -0.24 0.33 -0.47 -0.04 3.68 3.25 3llqA1 PRO 161 HD3 -0.17 -0.01 -0.14 -0.04 3.65 3.29 3llqA1 ILE 162 H 0.03 0.36 -0.20 -0.55 8.25 7.89 3llqA1 ILE 162 HA 0.12 0.01 0.61 -0.75 4.18 4.16 3llqA1 ILE 162 HB 0.20 0.21 0.21 -0.04 1.89 2.47 3llqA1 ILE 162 HG12 0.20 -0.04 0.05 -0.04 1.49 1.66 3llqA1 ILE 162 HG13 0.31 -0.04 0.05 -0.04 1.21 1.48 3llqA1 ILE 162 HG23 0.13 -0.01 -0.09 -0.04 0.93 0.92 3llqA1 ILE 162 HD13 0.24 0.01 0.06 -0.04 0.88 1.16 3llqA1 ALA 163 H 0.08 0.46 -0.06 -0.55 8.40 8.34 3llqA1 ALA 163 HA 0.06 -0.01 0.29 -0.75 4.34 3.94 3llqA1 ALA 163 HB3 0.03 0.03 0.01 -0.04 1.41 1.43 3llqA1 ILE 164 H 0.01 0.82 -0.07 -0.55 8.25 8.45 3llqA1 ILE 164 HA 0.06 0.04 0.45 -0.75 4.18 3.98 3llqA1 ILE 164 HB -0.02 0.02 0.05 -0.04 1.89 1.91 3llqA1 ILE 164 HG12 -0.21 -0.06 -0.07 -0.04 1.49 1.11 3llqA1 ILE 164 HG13 -0.08 0.00 -0.02 -0.04 1.21 1.07 3llqA1 ILE 164 HG23 -0.12 -0.01 -0.10 -0.04 0.93 0.66 3llqA1 ILE 164 HD13 -0.14 -0.00 -0.11 -0.04 0.88 0.59 3llqA1 GLY 165 H 0.08 0.61 -0.04 -0.55 8.43 8.54 3llqA1 GLY 165 HA2 0.16 -0.01 0.56 -0.51 4.01 4.21 3llqA1 GLY 165 HA3 0.11 0.10 0.41 -0.51 4.01 4.12 3llqA1 LEU 166 H 0.09 0.65 -0.05 -0.55 8.37 8.52 3llqA1 LEU 166 HA 0.07 -0.03 0.48 -0.75 4.35 4.11 3llqA1 LEU 166 HB2 0.07 0.17 0.08 -0.04 1.64 1.92 3llqA1 LEU 166 HB3 0.06 -0.08 0.05 -0.04 1.64 1.63 3llqA1 LEU 166 HG 0.08 0.05 0.10 -0.04 1.64 1.83 3llqA1 LEU 166 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 3llqA1 LEU 166 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 3llqA1 ALA 167 H 0.13 0.44 -0.39 -0.55 8.40 8.03 3llqA1 ALA 167 HA 0.08 -0.02 0.62 -0.75 4.34 4.26 3llqA1 ALA 167 HB3 0.19 0.03 0.11 -0.04 1.41 1.71 3llqA1 LEU 168 H 0.17 0.54 -0.21 -0.55 8.37 8.32 3llqA1 LEU 168 HA -0.23 -0.01 0.45 -0.75 4.35 3.81 3llqA1 LEU 168 HB2 0.01 0.06 0.14 -0.04 1.64 1.81 3llqA1 LEU 168 HB3 0.07 0.13 0.20 -0.04 1.64 2.01 3llqA1 LEU 168 HG 0.04 -0.05 -0.17 -0.04 1.64 1.41 3llqA1 LEU 168 HD13 -0.41 -0.02 0.03 -0.04 0.93 0.49 3llqA1 LEU 168 HD23 0.09 0.03 -0.05 -0.04 0.89 0.91 3llqA1 THR 169 H 0.05 0.38 -0.08 -0.55 8.28 8.08 3llqA1 THR 169 HA 0.01 0.15 0.38 -0.75 4.39 4.18 3llqA1 THR 169 HB 0.04 0.10 0.16 -0.04 4.32 4.57 3llqA1 THR 169 HG23 0.02 -0.03 -0.31 -0.04 1.22 0.85 3llqA1 LEU 170 H 0.03 0.58 -0.16 -0.55 8.37 8.27 3llqA1 LEU 170 HA 0.00 -0.03 0.40 -0.75 4.35 3.97 3llqA1 LEU 170 HB2 0.02 0.00 0.12 -0.04 1.64 1.74 3llqA1 LEU 170 HB3 0.02 0.19 0.21 -0.04 1.64 2.02 3llqA1 LEU 170 HG -0.03 -0.02 -0.24 -0.04 1.64 1.30 3llqA1 LEU 170 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.84 3llqA1 LEU 170 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 3llqA1 ILE 171 H -0.03 0.66 -0.24 -0.55 8.25 8.08 3llqA1 ILE 171 HA -0.11 -0.05 0.28 -0.75 4.18 3.55 3llqA1 ILE 171 HB -0.18 0.24 0.15 -0.04 1.89 2.05 3llqA1 ILE 171 HG12 -0.11 0.37 -0.00 -0.04 1.49 1.70 3llqA1 ILE 171 HG13 -0.27 -0.05 -0.04 -0.04 1.21 0.80 3llqA1 ILE 171 HG23 -0.33 -0.05 -0.18 -0.04 0.93 0.33 3llqA1 ILE 171 HD13 -0.05 -0.06 -0.00 -0.04 0.88 0.73 3llqA1 HIS 172 H 0.07 0.53 -0.27 -0.55 8.41 8.19 3llqA1 HIS 172 HA -0.21 -0.08 0.42 -0.75 4.63 4.00 3llqA1 HIS 172 HB2 -0.09 0.16 0.19 -0.04 3.26 3.48 3llqA1 HIS 172 HB3 -0.14 -0.07 -0.03 -0.04 3.20 2.92 3llqA1 HIS 172 HD2 -0.42 -0.01 -0.05 -0.04 6.97 6.44 3llqA1 HIS 172 HE1 -0.60 -0.01 -0.06 -0.04 7.75 7.03 3llqA1 LEU 173 H 0.02 0.59 -0.04 -0.55 8.37 8.40 3llqA1 LEU 173 HA 0.02 -0.01 0.49 -0.75 4.35 4.10 3llqA1 LEU 173 HB2 -0.00 0.10 0.11 -0.04 1.64 1.81 3llqA1 LEU 173 HB3 0.01 -0.06 0.04 -0.04 1.64 1.59 3llqA1 LEU 173 HG 0.03 0.16 0.00 -0.04 1.64 1.80 3llqA1 LEU 173 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.85 3llqA1 LEU 173 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 3llqA1 ILE 174 H -0.07 0.46 -0.33 -0.55 8.25 7.77 3llqA1 ILE 174 HA -0.06 0.06 0.51 -0.75 4.18 3.94 3llqA1 ILE 174 HB -0.11 0.17 0.15 -0.04 1.89 2.06 3llqA1 ILE 174 HG12 -0.07 -0.06 -0.01 -0.04 1.49 1.31 3llqA1 ILE 174 HG13 -0.06 0.11 -0.00 -0.04 1.21 1.22 3llqA1 ILE 174 HG23 -0.10 -0.04 -0.09 -0.04 0.93 0.66 3llqA1 ILE 174 HD13 -0.09 -0.03 -0.08 -0.04 0.88 0.64 3llqA1 SER 175 H -0.17 0.41 -0.00 -0.55 8.46 8.15 3llqA1 SER 175 HA -0.19 0.20 0.55 -0.75 4.49 4.29 3llqA1 SER 175 HB2 -0.20 -0.19 0.08 -0.04 3.95 3.60 3llqA1 SER 175 HB3 -0.17 0.02 -0.07 -0.04 3.93 3.67 3llqA1 ILE 176 H -0.23 0.55 -0.03 -0.55 8.25 8.00 3llqA1 ILE 176 HA -0.33 -0.10 0.10 -0.75 4.18 3.10 3llqA1 ILE 176 HB -0.58 0.08 0.08 -0.04 1.89 1.44 3llqA1 ILE 176 HG12 -0.24 0.10 -0.08 -0.04 1.49 1.23 3llqA1 ILE 176 HG13 -0.19 0.11 0.09 -0.04 1.21 1.17 3llqA1 ILE 176 HG23 -1.18 -0.01 -0.12 -0.04 0.93 -0.42 3llqA1 ILE 176 HD13 -0.05 -0.01 -0.03 -0.04 0.88 0.75 3llqA1 PRO 177 HA -0.06 0.07 0.34 -0.51 4.44 4.28 3llqA1 PRO 177 HB2 -0.01 0.04 -0.11 -0.04 2.28 2.16 3llqA1 PRO 177 HB3 0.16 0.03 0.01 -0.04 2.02 2.17 3llqA1 PRO 177 HG2 0.07 0.11 -0.01 -0.04 2.03 2.16 3llqA1 PRO 177 HG3 0.14 0.01 -0.02 -0.04 2.03 2.12 3llqA1 PRO 177 HD2 -0.15 0.22 -0.23 -0.04 3.68 3.48 3llqA1 PRO 177 HD3 -0.25 0.10 0.00 -0.04 3.65 3.46 3llqA1 VAL 178 H -0.21 0.50 -0.41 -0.55 8.24 7.57 3llqA1 VAL 178 HA -0.27 0.03 0.53 -0.75 4.13 3.66 3llqA1 VAL 178 HB -0.25 0.04 0.12 -0.04 2.12 2.00 3llqA1 VAL 178 HG13 -0.29 -0.02 -0.16 -0.04 0.97 0.46 3llqA1 VAL 178 HG23 -0.70 0.02 -0.05 -0.04 0.95 0.18 3llqA1 THR 179 H -0.15 0.33 0.15 -0.55 8.28 8.07 3llqA1 THR 179 HA 0.06 0.45 1.00 -0.75 4.39 5.14 3llqA1 THR 179 HB 0.11 0.01 0.16 -0.04 4.32 4.56 3llqA1 THR 179 HG23 0.09 0.01 -0.15 -0.04 1.22 1.13 3llqA1 ASN 180 H -0.18 0.66 0.18 -0.55 8.53 8.65 3llqA1 ASN 180 HA -0.26 0.05 0.46 -0.75 4.76 4.25 3llqA1 ASN 180 HB2 -0.13 0.13 0.02 -0.04 2.88 2.86 3llqA1 ASN 180 HB3 -0.17 0.05 0.07 -0.04 2.79 2.70 3llqA1 ASN 180 HD21 0.04 -0.14 -0.05 -0.04 7.03 6.84 3llqA1 ASN 180 HD22 0.03 0.51 0.00 -0.04 7.74 8.24 3llqA1 THR 181 H -0.25 -0.17 -0.80 -0.55 8.28 6.52 3llqA1 THR 181 HA -0.33 -0.16 0.19 -0.75 4.39 3.34 3llqA1 THR 181 HB -0.76 0.26 0.02 -0.04 4.32 3.81 3llqA1 THR 181 HG23 -1.09 0.00 -0.36 -0.04 1.22 -0.26 3llqA1 SER 182 H -0.24 -0.03 0.01 -0.55 8.46 7.65 3llqA1 SER 182 HA -0.34 0.40 1.07 -0.75 4.49 4.87 3llqA1 SER 182 HB2 -0.48 0.10 0.00 -0.04 3.95 3.54 3llqA1 SER 182 HB3 -0.02 -0.09 0.14 -0.04 3.93 3.92 3llqA1 VAL 183 H -0.13 0.05 0.09 -0.55 8.24 7.69 3llqA1 VAL 183 HA -0.09 -0.01 0.28 -0.75 4.13 3.55 3llqA1 VAL 183 HB -0.15 -0.01 0.14 -0.04 2.12 2.06 3llqA1 VAL 183 HG13 -0.21 -0.01 -0.12 -0.04 0.97 0.59 3llqA1 VAL 183 HG23 -0.41 0.06 -0.12 -0.04 0.95 0.43 3llqA1 ASN 184 H -0.15 0.05 -0.57 -0.55 8.53 7.31 3llqA1 ASN 184 HA -0.11 -0.03 0.69 -0.75 4.76 4.56 3llqA1 ASN 184 HB2 -0.07 0.25 -0.36 -0.04 2.88 2.65 3llqA1 ASN 184 HB3 -0.13 0.11 0.05 -0.04 2.79 2.78 3llqA1 ASN 184 HD21 0.08 0.36 0.24 -0.04 7.03 7.68 3llqA1 ASN 184 HD22 0.06 0.10 0.04 -0.04 7.74 7.90 3llqA1 PRO 185 HA -0.68 0.26 0.43 -0.51 4.44 3.95 3llqA1 PRO 185 HB2 -1.92 -0.04 0.13 -0.04 2.28 0.40 3llqA1 PRO 185 HB3 -2.37 0.05 0.19 -0.04 2.02 -0.14 3llqA1 PRO 185 HG2 -0.30 0.02 0.08 -0.04 2.03 1.78 3llqA1 PRO 185 HG3 -0.31 0.23 0.18 -0.04 2.03 2.09 3llqA1 PRO 185 HD2 -0.26 -0.10 0.26 -0.04 3.68 3.54 3llqA1 PRO 185 HD3 -0.17 0.16 0.10 -0.04 3.65 3.69 3llqA1 ALA 186 H -0.37 0.07 -0.02 -0.55 8.40 7.54 3llqA1 ALA 186 HA -0.06 0.07 0.57 -0.75 4.34 4.16 3llqA1 ALA 186 HB3 -0.01 0.04 -0.04 -0.04 1.41 1.36 3llqA1 ARG 187 H -0.13 0.10 -0.27 -0.55 8.46 7.61 3llqA1 ARG 187 HA -0.05 0.03 0.37 -0.75 4.34 3.94 3llqA1 ARG 187 HB2 0.00 -0.01 0.09 -0.04 1.90 1.94 3llqA1 ARG 187 HB3 -0.10 0.07 0.14 -0.04 1.80 1.87 3llqA1 ARG 187 HG2 -0.02 -0.05 0.12 -0.04 1.67 1.67 3llqA1 ARG 187 HG3 0.12 0.01 0.03 -0.04 1.67 1.79 3llqA1 ARG 187 HD2 -0.21 0.06 0.06 -0.04 3.22 3.09 3llqA1 ARG 187 HD3 -0.18 -0.05 -0.47 -0.04 3.22 2.48 3llqA1 SER 188 H -0.19 0.32 -0.21 -0.55 8.46 7.84 3llqA1 SER 188 HA -0.16 0.14 0.65 -0.75 4.49 4.37 3llqA1 SER 188 HB2 -0.14 0.10 0.12 -0.04 3.95 3.98 3llqA1 SER 188 HB3 -0.10 -0.04 0.05 -0.04 3.93 3.79 3llqA1 THR 189 H -0.03 0.34 -0.16 -0.55 8.28 7.87 3llqA1 THR 189 HA 0.17 0.02 0.30 -0.75 4.39 4.13 3llqA1 THR 189 HB 0.18 0.04 0.21 -0.04 4.32 4.71 3llqA1 THR 189 HG23 0.24 -0.01 -0.11 -0.04 1.22 1.29 3llqA1 GLY 190 H 0.06 0.37 -0.06 -0.55 8.43 8.25 3llqA1 GLY 190 HA2 0.18 0.00 0.29 -0.51 4.01 3.97 3llqA1 GLY 190 HA3 0.08 0.11 0.07 -0.51 4.01 3.76 3llqA1 GLN 191 H -0.02 0.26 -0.17 -0.55 8.47 8.00 3llqA1 GLN 191 HA 0.11 0.07 0.49 -0.75 4.36 4.27 3llqA1 GLN 191 HB2 -0.09 -0.05 -0.01 -0.04 2.15 1.96 3llqA1 GLN 191 HB3 -0.14 0.23 -0.07 -0.04 2.02 1.99 3llqA1 GLN 191 HG2 -0.15 0.06 0.10 -0.04 2.40 2.37 3llqA1 GLN 191 HG3 -0.24 0.12 -0.04 -0.04 2.39 2.19 3llqA1 GLN 191 HE21 -1.23 -0.09 -0.01 -0.04 6.97 5.60 3llqA1 GLN 191 HE22 -1.17 0.55 0.12 -0.04 7.69 7.14 3llqA1 ALA 192 H -0.00 0.45 -0.15 -0.55 8.40 8.15 3llqA1 ALA 192 HA -0.15 -0.00 0.45 -0.75 4.34 3.88 3llqA1 ALA 192 HB3 -0.04 0.01 -0.04 -0.04 1.41 1.29 3llqA1 LEU 193 H 0.11 0.46 -0.35 -0.55 8.37 8.03 3llqA1 LEU 193 HA -0.04 -0.01 0.47 -0.75 4.35 4.01 3llqA1 LEU 193 HB2 0.09 0.16 0.11 -0.04 1.64 1.96 3llqA1 LEU 193 HB3 -0.13 -0.05 0.02 -0.04 1.64 1.44 3llqA1 LEU 193 HG 0.07 0.18 0.03 -0.04 1.64 1.88 3llqA1 LEU 193 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 3llqA1 LEU 193 HD23 -0.01 -0.03 0.00 -0.04 0.89 0.82 3llqA1 PHE 194 H 0.30 0.41 -0.29 -0.55 8.34 8.21 3llqA1 PHE 194 HA -0.13 0.08 0.61 -0.75 4.62 4.43 3llqA1 PHE 194 HB2 0.20 0.14 0.13 -0.04 3.15 3.57 3llqA1 PHE 194 HB3 -0.27 -0.04 0.03 -0.04 3.06 2.75 3llqA1 PHE 194 HD2 -0.36 0.16 0.03 -0.04 7.28 7.06 3llqA1 PHE 194 HE2 -0.14 -0.00 -0.00 -0.04 7.38 7.19 3llqA1 PHE 194 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 3llqA1 VAL 195 H 0.02 0.18 -0.25 -0.55 8.24 7.64 3llqA1 VAL 195 HA -0.04 0.11 0.59 -0.75 4.13 4.03 3llqA1 VAL 195 HB -0.28 -0.03 0.10 -0.04 2.12 1.87 3llqA1 VAL 195 HG13 -0.37 0.00 -0.08 -0.04 0.97 0.48 3llqA1 VAL 195 HG23 0.08 0.09 -0.15 -0.04 0.95 0.93 3llqA1 GLY 196 H -0.12 0.41 -0.14 -0.55 8.43 8.03 3llqA1 GLY 196 HA2 -0.11 0.03 0.33 -0.51 4.01 3.75 3llqA1 GLY 196 HA3 -0.09 0.03 0.48 -0.51 4.01 3.92 3llqA1 GLY 197 H -0.05 0.12 0.16 -0.55 8.43 8.11 3llqA1 GLY 197 HA2 0.02 0.04 0.33 -0.51 4.01 3.88 3llqA1 GLY 197 HA3 -0.01 0.07 0.37 -0.51 4.01 3.94 3llqA1 TRP 198 H 0.19 0.19 0.18 -0.55 7.97 7.98 3llqA1 TRP 198 HA -0.04 0.01 0.38 -0.75 4.62 4.21 3llqA1 TRP 198 HB2 -0.44 -0.02 0.07 -0.04 3.23 2.80 3llqA1 TRP 198 HB3 -0.13 0.01 0.15 -0.04 3.23 3.22 3llqA1 TRP 198 HD1 -0.07 -0.00 0.04 -0.04 7.22 7.15 3llqA1 TRP 198 HE1 -0.02 0.05 -0.05 -0.04 10.20 10.13 3llqA1 TRP 198 HE3 -0.34 -0.14 -0.42 -0.04 7.59 6.65 3llqA1 TRP 198 HZ2 -0.00 -0.03 -0.02 -0.04 7.44 7.35 3llqA1 TRP 198 HZ3 -0.05 0.12 -0.11 -0.04 7.13 7.05 3llqA1 TRP 198 HH2 -0.04 0.16 -0.36 -0.04 7.19 6.91 3llqA1 ALA 199 H -1.40 0.31 -0.15 -0.55 8.40 6.60 3llqA1 ALA 199 HA -0.98 0.07 0.37 -0.75 4.34 3.04 3llqA1 ALA 199 HB3 -0.96 0.06 0.08 -0.04 1.41 0.56 3llqA1 LEU 200 H -0.20 0.32 -0.45 -0.55 8.37 7.49 3llqA1 LEU 200 HA 0.03 0.05 0.58 -0.75 4.35 4.26 3llqA1 LEU 200 HB2 -0.02 0.03 -0.01 -0.04 1.64 1.60 3llqA1 LEU 200 HB3 0.03 -0.05 0.01 -0.04 1.64 1.59 3llqA1 LEU 200 HG -0.09 0.11 -0.03 -0.04 1.64 1.60 3llqA1 LEU 200 HD13 -0.05 -0.02 0.05 -0.04 0.93 0.88 3llqA1 LEU 200 HD23 0.02 -0.02 -0.18 -0.04 0.89 0.67 3llqA1 GLN 201 H 0.07 0.37 -0.29 -0.55 8.47 8.08 3llqA1 GLN 201 HA 0.18 0.04 0.24 -0.75 4.36 4.06 3llqA1 GLN 201 HB2 0.20 0.06 0.12 -0.04 2.15 2.49 3llqA1 GLN 201 HB3 0.19 -0.06 0.07 -0.04 2.02 2.18 3llqA1 GLN 201 HG2 0.10 -0.03 -0.03 -0.04 2.40 2.40 3llqA1 GLN 201 HG3 0.09 0.13 -0.05 -0.04 2.39 2.51 3llqA1 GLN 201 HE21 0.10 -0.02 -0.10 -0.04 6.97 6.91 3llqA1 GLN 201 HE22 0.07 0.01 -0.11 -0.04 7.69 7.62 3llqA1 GLN 202 H 0.21 0.54 -0.23 -0.55 8.47 8.45 3llqA1 GLN 202 HA 0.48 0.05 0.66 -0.75 4.36 4.79 3llqA1 GLN 202 HB2 0.34 0.22 0.08 -0.04 2.15 2.75 3llqA1 GLN 202 HB3 0.20 -0.13 0.08 -0.04 2.02 2.13 3llqA1 GLN 202 HG2 -0.05 -0.05 -0.09 -0.04 2.40 2.18 3llqA1 GLN 202 HG3 0.22 0.18 0.00 -0.04 2.39 2.76 3llqA1 GLN 202 HE21 -0.48 0.23 0.05 -0.04 6.97 6.73 3llqA1 GLN 202 HE22 -0.40 -0.01 -0.02 -0.04 7.69 7.21 3llqA1 LEU 203 H 0.25 0.40 -0.41 -0.55 8.37 8.06 3llqA1 LEU 203 HA 0.36 0.05 0.18 -0.75 4.35 4.18 3llqA1 LEU 203 HB2 0.18 0.22 0.13 -0.04 1.64 2.12 3llqA1 LEU 203 HB3 0.24 0.09 0.10 -0.04 1.64 2.03 3llqA1 LEU 203 HG 0.56 -0.10 -0.18 -0.04 1.64 1.88 3llqA1 LEU 203 HD13 0.26 0.01 -0.13 -0.04 0.93 1.03 3llqA1 LEU 203 HD23 0.26 0.01 -0.04 -0.04 0.89 1.08 3llqA1 TRP 204 H 0.50 0.27 -0.34 -0.55 7.97 7.85 3llqA1 TRP 204 HA 0.19 0.05 0.31 -0.75 4.62 4.41 3llqA1 TRP 204 HB2 0.05 -0.03 -0.01 -0.04 3.23 3.20 3llqA1 TRP 204 HB3 0.06 0.08 0.05 -0.04 3.23 3.39 3llqA1 TRP 204 HD1 0.13 0.27 -0.03 -0.04 7.22 7.55 3llqA1 TRP 204 HE1 0.25 0.04 0.07 -0.04 10.20 10.52 3llqA1 TRP 204 HE3 0.00 -0.05 -0.25 -0.04 7.59 7.25 3llqA1 TRP 204 HZ2 -0.12 -0.02 0.00 -0.04 7.44 7.26 3llqA1 TRP 204 HZ3 -0.06 -0.00 -0.04 -0.04 7.13 6.99 3llqA1 TRP 204 HH2 -0.14 -0.02 -0.02 -0.04 7.19 6.97 3llqA1 LEU 205 H -1.66 0.47 -0.21 -0.55 8.37 6.42 3llqA1 LEU 205 HA -1.35 0.01 0.52 -0.75 4.35 2.77 3llqA1 LEU 205 HB2 -2.26 -0.02 0.10 -0.04 1.64 -0.58 3llqA1 LEU 205 HB3 -1.42 0.23 0.06 -0.04 1.64 0.46 3llqA1 LEU 205 HG -1.19 0.01 -0.26 -0.04 1.64 0.15 3llqA1 LEU 205 HD13 -0.69 -0.04 0.08 -0.04 0.93 0.24 3llqA1 LEU 205 HD23 -0.87 -0.01 -0.07 -0.04 0.89 -0.10 3llqA1 PHE 206 H -0.26 0.48 -0.38 -0.55 8.34 7.63 3llqA1 PHE 206 HA -0.14 0.03 0.46 -0.75 4.62 4.22 3llqA1 PHE 206 HB2 -0.06 0.18 0.03 -0.04 3.15 3.26 3llqA1 PHE 206 HB3 -0.15 -0.08 0.07 -0.04 3.06 2.85 3llqA1 PHE 206 HD2 -0.07 -0.02 -0.13 -0.04 7.28 7.02 3llqA1 PHE 206 HE2 0.03 0.02 -0.26 -0.04 7.38 7.13 3llqA1 PHE 206 HZ 0.13 0.08 -0.39 -0.04 7.32 7.10 3llqA1 TRP 207 H 0.26 0.29 -0.30 -0.55 7.97 7.67 3llqA1 TRP 207 HA 0.06 0.05 0.83 -0.75 4.62 4.81 3llqA1 TRP 207 HB2 0.10 0.10 0.19 -0.04 3.23 3.57 3llqA1 TRP 207 HB3 0.08 -0.02 -0.01 -0.04 3.23 3.24 3llqA1 TRP 207 HD1 0.11 0.18 -0.14 -0.04 7.22 7.33 3llqA1 TRP 207 HE1 0.08 0.03 -0.06 -0.04 10.20 10.20 3llqA1 TRP 207 HE3 0.07 0.00 -0.00 -0.04 7.59 7.62 3llqA1 TRP 207 HZ2 0.07 0.04 -0.08 -0.04 7.44 7.43 3llqA1 TRP 207 HZ3 0.07 -0.01 -0.01 -0.04 7.13 7.14 3llqA1 TRP 207 HH2 0.08 0.01 -0.03 -0.04 7.19 7.21 3llqA1 LEU 208 H 0.21 0.66 0.12 -0.55 8.37 8.82 3llqA1 LEU 208 HA 0.18 0.03 0.30 -0.75 4.35 4.11 3llqA1 LEU 208 HB2 0.29 0.02 0.11 -0.04 1.64 2.02 3llqA1 LEU 208 HB3 0.09 0.03 0.20 -0.04 1.64 1.92 3llqA1 LEU 208 HG 0.09 -0.01 -0.34 -0.04 1.64 1.35 3llqA1 LEU 208 HD13 0.12 -0.01 0.00 -0.04 0.93 1.01 3llqA1 LEU 208 HD23 0.31 -0.00 -0.03 -0.04 0.89 1.12 3llqA1 ALA 209 H -0.10 0.60 0.01 -0.55 8.40 8.37 3llqA1 ALA 209 HA -0.01 0.02 0.40 -0.75 4.34 4.00 3llqA1 ALA 209 HB3 -0.12 0.01 0.08 -0.04 1.41 1.33 3llqA1 PRO 210 HA -0.00 0.16 0.51 -0.51 4.44 4.60 3llqA1 PRO 210 HB2 -0.05 0.05 -0.11 -0.04 2.28 2.12 3llqA1 PRO 210 HB3 -0.04 0.02 -0.18 -0.04 2.02 1.77 3llqA1 PRO 210 HG2 -0.05 0.27 -0.07 -0.04 2.03 2.13 3llqA1 PRO 210 HG3 -0.02 -0.11 -0.02 -0.04 2.03 1.85 3llqA1 PRO 210 HD2 -0.01 0.07 -0.58 -0.04 3.68 3.13 3llqA1 PRO 210 HD3 -0.03 0.12 -0.02 -0.04 3.65 3.68 3llqA1 ILE 211 H 0.06 0.48 -0.32 -0.55 8.25 7.92 3llqA1 ILE 211 HA 0.05 -0.00 0.45 -0.75 4.18 3.93 3llqA1 ILE 211 HB 0.14 0.17 0.11 -0.04 1.89 2.27 3llqA1 ILE 211 HG12 0.10 -0.14 -0.07 -0.04 1.49 1.33 3llqA1 ILE 211 HG13 0.14 0.27 0.07 -0.04 1.21 1.65 3llqA1 ILE 211 HG23 0.11 -0.01 -0.12 -0.04 0.93 0.87 3llqA1 ILE 211 HD13 0.34 -0.03 -0.05 -0.04 0.88 1.10 3llqA1 VAL 212 H 0.05 0.49 -0.09 -0.55 8.24 8.13 3llqA1 VAL 212 HA 0.04 0.06 0.59 -0.75 4.13 4.07 3llqA1 VAL 212 HB 0.03 0.07 0.14 -0.04 2.12 2.31 3llqA1 VAL 212 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 3llqA1 VAL 212 HG23 0.06 0.02 0.03 -0.04 0.95 1.03 3llqA1 GLY 213 H 0.02 0.49 -0.17 -0.55 8.43 8.22 3llqA1 GLY 213 HA2 0.02 0.03 0.50 -0.51 4.01 4.05 3llqA1 GLY 213 HA3 0.03 0.09 0.47 -0.51 4.01 4.09 3llqA1 GLY 214 H 0.03 0.75 -0.08 -0.55 8.43 8.58 3llqA1 GLY 214 HA2 0.01 0.07 0.24 -0.51 4.01 3.82 3llqA1 GLY 214 HA3 0.01 0.11 0.28 -0.51 4.01 3.90 3llqA1 ALA 215 H 0.03 0.51 -0.21 -0.55 8.40 8.18 3llqA1 ALA 215 HA 0.02 0.03 0.54 -0.75 4.34 4.18 3llqA1 ALA 215 HB3 0.04 0.00 0.10 -0.04 1.41 1.51 3llqA1 ALA 216 H 0.02 0.62 -0.13 -0.55 8.40 8.36 3llqA1 ALA 216 HA 0.02 -0.01 0.48 -0.75 4.34 4.08 3llqA1 ALA 216 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 3llqA1 GLY 217 H 0.00 0.64 -0.02 -0.55 8.43 8.50 3llqA1 GLY 217 HA2 -0.04 -0.01 0.57 -0.51 4.01 4.03 3llqA1 GLY 217 HA3 -0.04 0.19 0.42 -0.51 4.01 4.07 3llqA1 ALA 218 H 0.01 0.43 -0.25 -0.55 8.40 8.06 3llqA1 ALA 218 HA 0.09 0.02 0.46 -0.75 4.34 4.16 3llqA1 ALA 218 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 3llqA1 VAL 219 H 0.05 0.40 -0.15 -0.55 8.24 7.99 3llqA1 VAL 219 HA 0.05 0.07 0.36 -0.75 4.13 3.86 3llqA1 VAL 219 HB 0.03 0.06 0.20 -0.04 2.12 2.37 3llqA1 VAL 219 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 3llqA1 VAL 219 HG23 0.03 0.04 0.04 -0.04 0.95 1.02 3llqA1 ILE 220 H 0.06 0.57 -0.09 -0.55 8.25 8.24 3llqA1 ILE 220 HA 0.09 0.01 0.42 -0.75 4.18 3.94 3llqA1 ILE 220 HB 0.07 0.10 0.19 -0.04 1.89 2.20 3llqA1 ILE 220 HG12 0.03 -0.05 0.03 -0.04 1.49 1.47 3llqA1 ILE 220 HG13 0.03 0.01 0.08 -0.04 1.21 1.30 3llqA1 ILE 220 HG23 0.21 -0.01 -0.14 -0.04 0.93 0.94 3llqA1 ILE 220 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.75 3llqA1 TRP 221 H 0.24 0.63 -0.20 -0.55 7.97 8.09 3llqA1 TRP 221 HA -0.29 -0.03 0.38 -0.75 4.62 3.93 3llqA1 TRP 221 HB2 -0.12 0.02 0.11 -0.04 3.23 3.19 3llqA1 TRP 221 HB3 -0.09 0.15 0.16 -0.04 3.23 3.40 3llqA1 TRP 221 HD1 -0.08 0.08 -0.09 -0.04 7.22 7.09 3llqA1 TRP 221 HE1 -0.04 0.07 -0.14 -0.04 10.20 10.05 3llqA1 TRP 221 HE3 -0.33 -0.02 0.03 -0.04 7.59 7.23 3llqA1 TRP 221 HZ2 -0.26 0.12 -0.25 -0.04 7.44 7.01 3llqA1 TRP 221 HZ3 -0.23 -0.01 -0.02 -0.04 7.13 6.83 3llqA1 TRP 221 HH2 -0.25 0.05 -0.01 -0.04 7.19 6.94 3llqA1 LYS 222 H 0.06 0.49 -0.29 -0.55 8.42 8.13 3llqA1 LYS 222 HA -0.23 -0.06 0.39 -0.75 4.32 3.67 3llqA1 LYS 222 HB2 0.01 0.11 0.21 -0.04 1.87 2.16 3llqA1 LYS 222 HB3 -0.03 -0.06 0.05 -0.04 1.79 1.70 3llqA1 LYS 222 HG2 0.05 -0.05 0.09 -0.04 1.46 1.50 3llqA1 LYS 222 HG3 0.11 0.14 0.10 -0.04 1.46 1.77 3llqA1 LYS 222 HD2 0.02 -0.08 0.02 -0.04 1.69 1.61 3llqA1 LYS 222 HD3 0.05 0.09 0.05 -0.04 1.68 1.83 3llqA1 LYS 222 HE2 0.04 0.01 -0.01 -0.04 2.99 2.98 3llqA1 LYS 222 HE3 0.01 -0.07 0.02 -0.04 2.99 2.91 3llqA1 LEU 223 H -0.04 0.40 -0.24 -0.55 8.37 7.94 3llqA1 LEU 223 HA -0.05 0.01 0.38 -0.75 4.35 3.94 3llqA1 LEU 223 HB2 0.07 0.15 0.18 -0.04 1.64 2.00 3llqA1 LEU 223 HB3 0.04 -0.06 0.05 -0.04 1.64 1.62 3llqA1 LEU 223 HG 0.00 -0.06 0.05 -0.04 1.64 1.59 3llqA1 LEU 223 HD13 0.00 0.11 0.01 -0.04 0.93 1.01 3llqA1 LEU 223 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.83 3llqA1 PHE 224 H -0.37 0.23 -0.18 -0.55 8.34 7.46 3llqA1 PHE 224 HA -0.21 0.20 1.01 -0.75 4.62 4.87 3llqA1 PHE 224 HB2 -0.14 -0.04 0.09 -0.04 3.15 3.02 3llqA1 PHE 224 HB3 -0.13 -0.05 -0.25 -0.04 3.06 2.59 3llqA1 PHE 224 HD2 -0.13 0.08 -0.05 -0.04 7.28 7.14 3llqA1 PHE 224 HE2 0.02 -0.04 -0.11 -0.04 7.38 7.20 3llqA1 PHE 224 HZ 0.15 -0.04 -0.06 -0.04 7.32 7.32 3llqA1 GLY 225 H -1.35 0.63 0.27 -0.55 8.43 7.44 3llqA1 GLY 225 HA2 -1.24 0.20 0.85 -0.51 4.01 3.31 3llqA1 GLY 225 HA3 -3.32 -0.05 0.28 -0.51 4.01 0.41 3llqA1 GLU 226 H -1.20 0.27 0.14 -0.55 8.60 7.26 3llqA1 GLU 226 HA 0.02 0.08 0.40 -0.75 4.29 4.04 3llqA1 GLU 226 HB2 -0.13 -0.03 0.01 -0.04 2.09 1.90 3llqA1 GLU 226 HB3 -0.20 0.03 0.10 -0.04 1.99 1.88 3llqA1 GLU 226 HG2 0.10 0.06 -0.01 -0.04 2.34 2.45 3llqA1 GLU 226 HG3 0.09 -0.05 -0.14 -0.04 2.34 2.20 3llqA1 LYS 227 H -0.26 0.10 -0.17 -0.55 8.42 7.54 3llqA1 LYS 227 HA -0.01 0.04 0.49 -0.75 4.32 4.09 3llqA1 LYS 227 HB2 -0.11 0.06 -0.04 -0.04 1.87 1.74 3llqA1 LYS 227 HB3 -0.04 -0.09 -0.04 -0.04 1.79 1.57 3llqA1 LYS 227 HG2 -0.04 -0.03 0.01 -0.04 1.46 1.37 3llqA1 LYS 227 HG3 -0.09 0.05 0.01 -0.04 1.46 1.39 3llqA1 LYS 227 HD2 -0.07 0.05 -0.01 -0.04 1.69 1.62 3llqA1 LYS 227 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.54 3llqA1 LYS 227 HE2 -0.03 -0.05 -0.00 -0.04 2.99 2.87 3llqA1 LYS 227 HE3 -0.05 0.06 0.00 -0.04 2.99 2.96 3llqA1 ASP 228 H 0.03 0.10 0.08 -0.55 8.40 8.06 3llqA1 ASP 228 HA 0.06 0.18 0.41 -0.75 4.63 4.52 3llqA1 ASP 228 HB2 0.02 -0.03 0.10 -0.04 2.71 2.76 3llqA1 ASP 228 HB3 0.03 0.00 0.07 -0.04 2.70 2.76