============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. HIS 2 0.900 5.673 -64.798 35.109 -99.200 -91.000 PHE 4 1.000 12.163 -59.696 38.082 -99.200 -91.000 PHE 15 1.000 29.078 -42.015 38.427 -99.200 -91.000 HIS 28 0.900 24.216 -51.272 45.505 -99.200 -91.000 PHE 31 1.000 22.929 -54.294 50.998 -99.200 -91.000 TYR 107 0.840 14.602 -41.177 26.137 -99.200 -91.000 TYR 108 0.840 14.419 -33.788 22.270 -99.200 -91.000 HIS 119 0.900 12.303 -48.066 19.926 -99.200 -91.000 PHE 120 1.000 8.900 -50.672 23.073 -99.200 -91.000 TYR 134 0.840 11.589 -47.875 32.524 -99.200 -91.000 HIS 155 0.900 9.092 -60.166 18.819 -99.200 -91.000 TYR 157 0.840 13.327 -64.149 20.424 -99.200 -91.000 PHE 168 1.000 -2.500 -49.911 41.245 -99.200 -91.000 TYR 170 0.840 -0.879 -48.979 31.184 -99.200 -91.000 PHE 183 1.000 3.783 -58.523 28.480 -99.200 -91.000 TYR 186 0.840 8.638 -58.392 36.289 -99.200 -91.000 TYR 196 0.840 1.856 -53.448 39.236 -99.200 -91.000 TYR 197 0.840 4.408 -56.782 45.319 -99.200 -91.000 PHE 216 1.000 9.995 -52.316 47.900 -99.200 -91.000 TYR 220 0.840 6.290 -61.296 44.885 -99.200 -91.000 PHE 233 1.000 4.325 -49.389 51.187 -99.200 -91.000 TYR 258 0.840 24.006 -43.023 56.477 -99.200 -91.000 PHE 261 1.000 27.026 -50.913 49.020 -99.200 -91.000 TYR 264 0.840 24.199 -37.609 47.692 -99.200 -91.000 TYR 285 0.840 19.414 -47.110 55.697 -99.200 -91.000 PHE 288 1.000 12.781 -49.764 56.792 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3daqB1 THR 2 HA -0.14 -0.12 0.21 -0.75 4.39 3.59 3daqB1 THR 2 HB -0.00 -0.00 -0.01 -0.04 4.32 4.26 3daqB1 THR 2 HG23 0.00 0.06 -0.09 -0.04 1.22 1.16 3daqB1 HIS 3 H -0.24 0.02 0.05 -0.55 8.41 7.69 3daqB1 HIS 3 HA -0.02 0.07 0.44 -0.75 4.63 4.36 3daqB1 HIS 3 HB2 -0.03 -0.03 -0.07 -0.04 3.26 3.10 3daqB1 HIS 3 HB3 -0.07 -0.04 0.01 -0.04 3.20 3.06 3daqB1 HIS 3 HD2 -0.10 0.02 -0.16 -0.04 6.97 6.69 3daqB1 HIS 3 HE1 -0.04 -0.06 -0.00 -0.04 7.75 7.60 3daqB1 LEU 4 H 0.13 0.06 0.10 -0.55 8.37 8.11 3daqB1 LEU 4 HA 0.12 0.13 0.40 -0.75 4.35 4.24 3daqB1 LEU 4 HB2 0.19 -0.12 0.00 -0.04 1.64 1.68 3daqB1 LEU 4 HB3 0.24 -0.03 -0.12 -0.04 1.64 1.69 3daqB1 LEU 4 HG 0.10 0.07 0.01 -0.04 1.64 1.78 3daqB1 LEU 4 HD13 0.11 -0.04 -0.19 -0.04 0.93 0.77 3daqB1 LEU 4 HD23 0.08 0.02 -0.06 -0.04 0.89 0.90 3daqB1 PHE 5 H -0.03 0.15 -0.15 -0.55 8.34 7.76 3daqB1 PHE 5 HA 0.02 0.18 0.35 -0.75 4.62 4.42 3daqB1 PHE 5 HB2 -0.08 0.07 -0.01 -0.04 3.15 3.09 3daqB1 PHE 5 HB3 -0.06 0.19 -0.20 -0.04 3.06 2.95 3daqB1 PHE 5 HD2 -0.16 0.05 -0.59 -0.04 7.28 6.54 3daqB1 PHE 5 HE2 -0.43 0.02 -0.28 -0.04 7.38 6.64 3daqB1 PHE 5 HZ -0.97 -0.12 -0.30 -0.04 7.32 5.89 3daqB1 GLU 6 H 0.12 0.31 0.14 -0.55 8.60 8.62 3daqB1 GLU 6 HA -0.19 0.24 0.67 -0.75 4.29 4.27 3daqB1 GLU 6 HB2 0.05 -0.03 0.06 -0.04 2.09 2.13 3daqB1 GLU 6 HB3 -0.02 0.02 0.14 -0.04 1.99 2.08 3daqB1 GLU 6 HG2 -0.04 0.01 0.12 -0.04 2.34 2.39 3daqB1 GLU 6 HG3 0.07 -0.04 -0.45 -0.04 2.34 1.87 3daqB1 GLY 7 H -0.68 0.57 0.43 -0.55 8.43 8.21 3daqB1 GLY 7 HA2 -1.53 -0.05 0.37 -0.51 4.01 2.29 3daqB1 GLY 7 HA3 -0.53 0.18 0.77 -0.51 4.01 3.92 3daqB1 VAL 8 H -0.06 0.29 0.19 -0.55 8.24 8.11 3daqB1 VAL 8 HA 0.09 0.08 0.49 -0.75 4.13 4.03 3daqB1 VAL 8 HB 0.05 0.13 0.20 -0.04 2.12 2.46 3daqB1 VAL 8 HG13 0.17 -0.03 -0.23 -0.04 0.97 0.84 3daqB1 VAL 8 HG23 0.11 -0.05 -0.24 -0.04 0.95 0.74 3daqB1 GLY 9 H 0.02 0.67 0.39 -0.55 8.43 8.96 3daqB1 GLY 9 HA2 -0.45 0.19 0.82 -0.51 4.01 4.06 3daqB1 GLY 9 HA3 -0.55 0.01 0.23 -0.51 4.01 3.18 3daqB1 VAL 10 H -0.23 0.64 0.20 -0.55 8.24 8.30 3daqB1 VAL 10 HA -0.08 0.10 0.86 -0.75 4.13 4.25 3daqB1 VAL 10 HB -0.16 0.01 0.11 -0.04 2.12 2.04 3daqB1 VAL 10 HG13 -0.10 -0.02 -0.39 -0.04 0.97 0.43 3daqB1 VAL 10 HG23 -0.10 0.03 -0.15 -0.04 0.95 0.68 3daqB1 ALA 11 H -0.07 0.61 0.08 -0.55 8.40 8.47 3daqB1 ALA 11 HA -0.10 0.10 0.60 -0.75 4.34 4.18 3daqB1 ALA 11 HB3 -0.06 -0.05 -0.13 -0.04 1.41 1.13 3daqB1 LEU 12 H -0.09 0.62 0.19 -0.55 8.37 8.54 3daqB1 LEU 12 HA -0.07 -0.02 0.05 -0.75 4.35 3.56 3daqB1 LEU 12 HB2 -0.13 0.01 0.02 -0.04 1.64 1.50 3daqB1 LEU 12 HB3 -0.08 -0.08 0.11 -0.04 1.64 1.55 3daqB1 LEU 12 HG -0.06 0.34 -0.15 -0.04 1.64 1.73 3daqB1 LEU 12 HD13 -0.27 -0.03 -0.05 -0.04 0.93 0.54 3daqB1 LEU 12 HD23 -0.10 -0.03 -0.06 -0.04 0.89 0.65 3daqB1 THR 13 H 0.06 0.09 0.09 -0.55 8.28 7.97 3daqB1 THR 13 HA -0.02 0.18 0.41 -0.75 4.39 4.20 3daqB1 THR 13 HB -0.04 0.06 -0.04 -0.04 4.32 4.26 3daqB1 THR 13 HG23 0.01 0.02 0.00 -0.04 1.22 1.21 3daqB1 THR 14 H -0.12 0.22 0.14 -0.55 8.28 7.97 3daqB1 THR 14 HA -0.17 0.18 0.83 -0.75 4.39 4.48 3daqB1 THR 14 HB -0.42 0.00 0.09 -0.04 4.32 3.95 3daqB1 THR 14 HG23 -0.51 -0.02 -0.20 -0.04 1.22 0.45 3daqB1 PRO 15 HA -0.12 0.19 0.58 -0.51 4.44 4.57 3daqB1 PRO 15 HB2 -0.01 -0.09 -0.12 -0.04 2.28 2.02 3daqB1 PRO 15 HB3 -0.02 0.14 -0.26 -0.04 2.02 1.83 3daqB1 PRO 15 HG2 -0.05 0.04 0.12 -0.04 2.03 2.10 3daqB1 PRO 15 HG3 -0.03 0.07 -0.19 -0.04 2.03 1.84 3daqB1 PRO 15 HD2 -0.14 0.02 0.16 -0.04 3.68 3.68 3daqB1 PRO 15 HD3 -0.08 0.30 0.10 -0.04 3.65 3.92 3daqB1 PHE 16 H 0.03 0.32 0.25 -0.55 8.34 8.39 3daqB1 PHE 16 HA 0.01 0.30 0.80 -0.75 4.62 4.98 3daqB1 PHE 16 HB2 0.01 0.08 0.02 -0.04 3.15 3.22 3daqB1 PHE 16 HB3 0.01 -0.20 -0.20 -0.04 3.06 2.63 3daqB1 PHE 16 HD2 0.01 0.10 -0.38 -0.04 7.28 6.97 3daqB1 PHE 16 HE2 0.01 -0.06 -0.14 -0.04 7.38 7.15 3daqB1 PHE 16 HZ 0.01 0.05 -0.13 -0.04 7.32 7.20 3daqB1 THR 17 H 0.17 0.81 0.18 -0.55 8.28 8.88 3daqB1 THR 17 HA 0.08 0.06 0.64 -0.75 4.39 4.42 3daqB1 THR 17 HB 0.06 0.05 0.09 -0.04 4.32 4.47 3daqB1 THR 17 HG23 0.03 0.02 -0.05 -0.04 1.22 1.18 3daqB1 ASN 18 H 0.03 0.17 0.04 -0.55 8.53 8.22 3daqB1 ASN 18 HA -0.01 0.05 0.29 -0.75 4.76 4.34 3daqB1 ASN 18 HB2 0.01 0.13 -0.07 -0.04 2.88 2.91 3daqB1 ASN 18 HB3 -0.00 0.04 0.17 -0.04 2.79 2.96 3daqB1 ASN 18 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 3daqB1 ASN 18 HD22 0.01 0.03 -0.12 -0.04 7.74 7.63 3daqB1 ASN 19 H -0.02 0.02 -0.31 -0.55 8.53 7.68 3daqB1 ASN 19 HA -0.34 -0.01 0.12 -0.75 4.76 3.78 3daqB1 ASN 19 HB2 -0.13 -0.06 -0.20 -0.04 2.88 2.45 3daqB1 ASN 19 HB3 -0.09 0.18 -0.03 -0.04 2.79 2.81 3daqB1 ASN 19 HD21 -0.14 0.01 0.04 -0.04 7.03 6.89 3daqB1 ASN 19 HD22 -0.10 0.02 0.02 -0.04 7.74 7.63 3daqB1 LYS 20 H 0.09 0.22 -0.57 -0.55 8.42 7.61 3daqB1 LYS 20 HA 0.09 0.11 0.84 -0.75 4.32 4.61 3daqB1 LYS 20 HB2 0.03 0.08 -0.08 -0.04 1.87 1.87 3daqB1 LYS 20 HB3 0.06 0.12 0.04 -0.04 1.79 1.96 3daqB1 LYS 20 HG2 0.06 0.15 -0.15 -0.04 1.46 1.48 3daqB1 LYS 20 HG3 0.05 -0.06 0.07 -0.04 1.46 1.48 3daqB1 LYS 20 HD2 0.02 0.02 -0.00 -0.04 1.69 1.69 3daqB1 LYS 20 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.62 3daqB1 LYS 20 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 3daqB1 LYS 20 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 3daqB1 VAL 21 H 0.17 0.12 0.10 -0.55 8.24 8.07 3daqB1 VAL 21 HA 0.08 0.25 0.48 -0.75 4.13 4.19 3daqB1 VAL 21 HB 0.06 -0.04 0.13 -0.04 2.12 2.23 3daqB1 VAL 21 HG13 -0.02 0.00 -0.18 -0.04 0.97 0.72 3daqB1 VAL 21 HG23 0.11 0.01 -0.00 -0.04 0.95 1.02 3daqB1 ASN 22 H 0.01 0.70 0.25 -0.55 8.53 8.94 3daqB1 ASN 22 HA 0.04 0.13 0.73 -0.75 4.76 4.90 3daqB1 ASN 22 HB2 0.05 0.05 -0.05 -0.04 2.88 2.89 3daqB1 ASN 22 HB3 0.02 0.00 0.07 -0.04 2.79 2.84 3daqB1 ASN 22 HD21 0.03 0.07 -0.01 -0.04 7.03 7.08 3daqB1 ASN 22 HD22 0.04 0.02 -0.05 -0.04 7.74 7.70 3daqB1 LEU 23 H 0.02 0.30 0.12 -0.55 8.37 8.27 3daqB1 LEU 23 HA 0.00 0.09 0.32 -0.75 4.35 4.01 3daqB1 LEU 23 HB2 0.01 0.00 0.09 -0.04 1.64 1.71 3daqB1 LEU 23 HB3 0.01 0.06 0.02 -0.04 1.64 1.69 3daqB1 LEU 23 HG 0.02 0.05 -0.00 -0.04 1.64 1.66 3daqB1 LEU 23 HD13 0.01 0.02 -0.00 -0.04 0.93 0.91 3daqB1 LEU 23 HD23 0.00 -0.00 -0.10 -0.04 0.89 0.74 3daqB1 GLU 24 H 0.02 0.09 -0.12 -0.55 8.60 8.04 3daqB1 GLU 24 HA 0.03 0.14 0.49 -0.75 4.29 4.19 3daqB1 GLU 24 HB2 0.03 -0.06 0.08 -0.04 2.09 2.10 3daqB1 GLU 24 HB3 0.03 0.09 0.01 -0.04 1.99 2.08 3daqB1 GLU 24 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 3daqB1 GLU 24 HG3 0.02 0.06 0.03 -0.04 2.34 2.41 3daqB1 ALA 25 H 0.04 0.05 -0.22 -0.55 8.40 7.73 3daqB1 ALA 25 HA 0.15 0.15 0.47 -0.75 4.34 4.36 3daqB1 ALA 25 HB3 0.08 0.02 0.08 -0.04 1.41 1.55 3daqB1 LEU 26 H 0.02 0.44 -0.16 -0.55 8.37 8.12 3daqB1 LEU 26 HA -0.01 0.05 0.43 -0.75 4.35 4.06 3daqB1 LEU 26 HB2 -0.03 0.01 0.09 -0.04 1.64 1.67 3daqB1 LEU 26 HB3 -0.01 0.08 0.17 -0.04 1.64 1.84 3daqB1 LEU 26 HG -0.04 0.02 -0.21 -0.04 1.64 1.37 3daqB1 LEU 26 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.87 3daqB1 LEU 26 HD23 -0.03 0.00 -0.00 -0.04 0.89 0.82 3daqB1 LYS 27 H 0.01 0.56 -0.14 -0.55 8.42 8.29 3daqB1 LYS 27 HA -0.01 0.03 0.37 -0.75 4.32 3.95 3daqB1 LYS 27 HB2 0.02 0.07 0.19 -0.04 1.87 2.11 3daqB1 LYS 27 HB3 0.01 -0.00 0.01 -0.04 1.79 1.78 3daqB1 LYS 27 HG2 -0.00 0.03 0.02 -0.04 1.46 1.46 3daqB1 LYS 27 HG3 -0.00 0.01 0.07 -0.04 1.46 1.49 3daqB1 LYS 27 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 3daqB1 LYS 27 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.53 3daqB1 LYS 27 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 3daqB1 LYS 27 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 3daqB1 ALA 28 H 0.07 0.52 -0.12 -0.55 8.40 8.32 3daqB1 ALA 28 HA 0.11 0.02 0.42 -0.75 4.34 4.14 3daqB1 ALA 28 HB3 0.23 0.01 0.10 -0.04 1.41 1.72 3daqB1 HIS 29 H -0.05 0.61 -0.22 -0.55 8.41 8.21 3daqB1 HIS 29 HA -1.17 0.05 0.43 -0.75 4.63 3.19 3daqB1 HIS 29 HB2 -0.84 0.06 0.11 -0.04 3.26 2.55 3daqB1 HIS 29 HB3 -0.35 0.05 0.14 -0.04 3.20 3.00 3daqB1 HIS 29 HD2 -0.65 0.00 0.10 -0.04 6.97 6.37 3daqB1 HIS 29 HE1 -0.10 -0.21 0.01 -0.04 7.75 7.40 3daqB1 VAL 30 H -0.10 0.63 -0.04 -0.55 8.24 8.18 3daqB1 VAL 30 HA -0.22 -0.04 0.44 -0.75 4.13 3.56 3daqB1 VAL 30 HB -0.07 0.10 0.14 -0.04 2.12 2.26 3daqB1 VAL 30 HG13 -0.08 -0.00 -0.13 -0.04 0.97 0.71 3daqB1 VAL 30 HG23 -0.12 0.01 0.02 -0.04 0.95 0.82 3daqB1 ASN 31 H -0.00 0.68 -0.14 -0.55 8.53 8.52 3daqB1 ASN 31 HA -0.01 0.02 0.43 -0.75 4.76 4.46 3daqB1 ASN 31 HB2 0.07 0.11 0.18 -0.04 2.88 3.19 3daqB1 ASN 31 HB3 0.07 -0.04 -0.01 -0.04 2.79 2.76 3daqB1 ASN 31 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 3daqB1 ASN 31 HD22 0.04 -0.04 -0.04 -0.04 7.74 7.66 3daqB1 PHE 32 H 0.18 0.53 -0.23 -0.55 8.34 8.27 3daqB1 PHE 32 HA 0.05 -0.01 0.44 -0.75 4.62 4.35 3daqB1 PHE 32 HB2 0.23 -0.01 0.12 -0.04 3.15 3.45 3daqB1 PHE 32 HB3 0.00 0.18 0.25 -0.04 3.06 3.45 3daqB1 PHE 32 HD2 0.12 0.03 -0.01 -0.04 7.28 7.37 3daqB1 PHE 32 HE2 0.15 0.01 -0.08 -0.04 7.38 7.42 3daqB1 PHE 32 HZ 0.17 0.10 -0.02 -0.04 7.32 7.53 3daqB1 LEU 33 H -0.05 0.51 -0.14 -0.55 8.37 8.15 3daqB1 LEU 33 HA -0.31 0.00 0.35 -0.75 4.35 3.64 3daqB1 LEU 33 HB2 -0.18 0.12 0.13 -0.04 1.64 1.67 3daqB1 LEU 33 HB3 -0.18 -0.11 -0.02 -0.04 1.64 1.29 3daqB1 LEU 33 HG -0.29 0.31 0.06 -0.04 1.64 1.68 3daqB1 LEU 33 HD13 -0.43 -0.06 -0.07 -0.04 0.93 0.33 3daqB1 LEU 33 HD23 -0.06 -0.03 -0.02 -0.04 0.89 0.74 3daqB1 LEU 34 H -0.10 0.63 -0.11 -0.55 8.37 8.25 3daqB1 LEU 34 HA -0.09 0.06 0.40 -0.75 4.35 3.96 3daqB1 LEU 34 HB2 -0.05 0.08 0.13 -0.04 1.64 1.76 3daqB1 LEU 34 HB3 -0.05 0.00 -0.02 -0.04 1.64 1.53 3daqB1 LEU 34 HG -0.08 0.06 -0.01 -0.04 1.64 1.56 3daqB1 LEU 34 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.71 3daqB1 LEU 34 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.66 3daqB1 GLU 35 H -0.07 0.60 -0.15 -0.55 8.60 8.43 3daqB1 GLU 35 HA -0.04 0.02 0.43 -0.75 4.29 3.95 3daqB1 GLU 35 HB2 0.00 -0.01 0.12 -0.04 2.09 2.15 3daqB1 GLU 35 HB3 -0.04 0.11 0.15 -0.04 1.99 2.16 3daqB1 GLU 35 HG2 0.03 -0.05 -0.00 -0.04 2.34 2.28 3daqB1 GLU 35 HG3 -0.03 -0.01 -0.19 -0.04 2.34 2.07 3daqB1 ASN 36 H -0.20 0.31 -0.62 -0.55 8.53 7.47 3daqB1 ASN 36 HA -0.09 0.15 0.77 -0.75 4.76 4.83 3daqB1 ASN 36 HB2 -0.48 0.19 0.11 -0.04 2.88 2.65 3daqB1 ASN 36 HB3 -0.20 -0.30 0.16 -0.04 2.79 2.41 3daqB1 ASN 36 HD21 -0.13 -0.06 -0.04 -0.04 7.03 6.76 3daqB1 ASN 36 HD22 -0.77 0.47 0.07 -0.04 7.74 7.47 3daqB1 ASN 37 H -0.08 0.43 -0.34 -0.55 8.53 7.99 3daqB1 ASN 37 HA -0.04 0.14 0.25 -0.75 4.76 4.35 3daqB1 ASN 37 HB2 -0.01 0.08 -0.13 -0.04 2.88 2.79 3daqB1 ASN 37 HB3 -0.00 -0.05 0.10 -0.04 2.79 2.80 3daqB1 ASN 37 HD21 -0.00 0.00 -0.07 -0.04 7.03 6.91 3daqB1 ASN 37 HD22 0.00 -0.02 -0.15 -0.04 7.74 7.53 3daqB1 ALA 38 H -0.10 0.47 -0.14 -0.55 8.40 8.08 3daqB1 ALA 38 HA -0.08 -0.02 0.63 -0.75 4.34 4.13 3daqB1 ALA 38 HB3 -0.14 -0.02 -0.06 -0.04 1.41 1.15 3daqB1 GLN 39 H -0.15 0.59 0.38 -0.55 8.47 8.74 3daqB1 GLN 39 HA -0.08 0.24 0.72 -0.75 4.36 4.48 3daqB1 GLN 39 HB2 -0.08 -0.11 -0.31 -0.04 2.15 1.61 3daqB1 GLN 39 HB3 0.05 -0.02 0.06 -0.04 2.02 2.07 3daqB1 GLN 39 HG2 -0.03 0.04 0.11 -0.04 2.40 2.48 3daqB1 GLN 39 HG3 -0.02 -0.02 0.19 -0.04 2.39 2.50 3daqB1 GLN 39 HE21 0.00 -0.06 -0.04 -0.04 6.97 6.83 3daqB1 GLN 39 HE22 -0.01 0.45 -0.06 -0.04 7.69 8.03 3daqB1 ALA 40 H -0.32 0.18 0.12 -0.55 8.40 7.85 3daqB1 ALA 40 HA -0.31 0.26 0.41 -0.75 4.34 3.95 3daqB1 ALA 40 HB3 -1.06 0.00 -0.17 -0.04 1.41 0.14 3daqB1 ILE 41 H -0.22 0.74 0.19 -0.55 8.25 8.41 3daqB1 ILE 41 HA -0.20 0.08 0.99 -0.75 4.18 4.29 3daqB1 ILE 41 HB -0.13 0.00 0.08 -0.04 1.89 1.80 3daqB1 ILE 41 HG12 -0.15 0.04 -0.30 -0.04 1.49 1.04 3daqB1 ILE 41 HG13 -0.13 0.03 -0.10 -0.04 1.21 0.96 3daqB1 ILE 41 HG23 -0.14 -0.01 -0.14 -0.04 0.93 0.59 3daqB1 ILE 41 HD13 -0.18 0.06 -0.17 -0.04 0.88 0.56 3daqB1 ILE 42 H -0.17 0.69 0.22 -0.55 8.25 8.45 3daqB1 ILE 42 HA -0.11 0.30 0.87 -0.75 4.18 4.47 3daqB1 ILE 42 HB -0.14 -0.02 0.02 -0.04 1.89 1.71 3daqB1 ILE 42 HG12 -0.16 -0.07 -0.22 -0.04 1.49 0.99 3daqB1 ILE 42 HG13 -0.13 0.09 -0.20 -0.04 1.21 0.93 3daqB1 ILE 42 HG23 -0.10 -0.03 -0.25 -0.04 0.93 0.50 3daqB1 ILE 42 HD13 -0.30 -0.04 -0.46 -0.04 0.88 0.04 3daqB1 VAL 43 H -0.06 0.79 0.32 -0.55 8.24 8.73 3daqB1 VAL 43 HA -0.06 0.12 0.69 -0.75 4.13 4.12 3daqB1 VAL 43 HB -0.04 0.02 0.01 -0.04 2.12 2.07 3daqB1 VAL 43 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 3daqB1 VAL 43 HG23 -0.07 0.04 -0.22 -0.04 0.95 0.66 3daqB1 ASN 44 H -0.03 0.22 0.13 -0.55 8.53 8.30 3daqB1 ASN 44 HA -0.00 0.04 0.31 -0.75 4.76 4.36 3daqB1 ASN 44 HB2 0.01 0.21 0.03 -0.04 2.88 3.09 3daqB1 ASN 44 HB3 0.02 0.03 0.22 -0.04 2.79 3.02 3daqB1 ASN 44 HD21 -0.00 0.26 0.09 -0.04 7.03 7.34 3daqB1 ASN 44 HD22 0.00 0.07 -0.09 -0.04 7.74 7.69 3daqB1 GLY 45 H -0.02 0.07 -0.29 -0.55 8.43 7.65 3daqB1 GLY 45 HA2 0.05 0.27 0.69 -0.51 4.01 4.51 3daqB1 GLY 45 HA3 -0.01 -0.02 0.21 -0.51 4.01 3.68 3daqB1 THR 46 H 0.08 0.18 0.05 -0.55 8.28 8.04 3daqB1 THR 46 HA 0.04 0.12 0.33 -0.75 4.39 4.12 3daqB1 THR 46 HB 0.08 -0.03 0.01 -0.04 4.32 4.33 3daqB1 THR 46 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 3daqB1 THR 47 H 0.01 0.05 -0.27 -0.55 8.28 7.52 3daqB1 THR 47 HA 0.01 0.09 0.31 -0.75 4.39 4.04 3daqB1 THR 47 HB -0.02 0.10 -0.24 -0.04 4.32 4.12 3daqB1 THR 47 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.14 3daqB1 ALA 48 H -0.00 0.02 -0.61 -0.55 8.40 7.26 3daqB1 ALA 48 HA -0.03 0.02 0.63 -0.75 4.34 4.21 3daqB1 ALA 48 HB3 -0.02 0.08 0.03 -0.04 1.41 1.46 3daqB1 GLU 49 H 0.02 0.35 -0.53 -0.55 8.60 7.90 3daqB1 GLU 49 HA 0.04 0.07 0.27 -0.75 4.29 3.92 3daqB1 GLU 49 HB2 0.14 0.21 0.09 -0.04 2.09 2.49 3daqB1 GLU 49 HB3 0.12 -0.06 0.16 -0.04 1.99 2.16 3daqB1 GLU 49 HG2 0.08 -0.00 0.00 -0.04 2.34 2.37 3daqB1 GLU 49 HG3 0.06 0.05 -0.26 -0.04 2.34 2.15 3daqB1 SER 50 H 0.03 0.30 -0.22 -0.55 8.46 8.03 3daqB1 SER 50 HA 0.05 0.02 0.15 -0.75 4.49 3.95 3daqB1 SER 50 HB2 0.05 0.05 -0.05 -0.04 3.95 3.96 3daqB1 SER 50 HB3 0.04 0.02 -0.31 -0.04 3.93 3.64 3daqB1 PRO 51 HA 0.05 0.08 0.39 -0.51 4.44 4.45 3daqB1 PRO 51 HB2 0.01 0.06 -0.09 -0.04 2.28 2.21 3daqB1 PRO 51 HB3 0.02 -0.00 0.06 -0.04 2.02 2.05 3daqB1 PRO 51 HG2 -0.04 0.03 -0.02 -0.04 2.03 1.96 3daqB1 PRO 51 HG3 -0.03 0.01 -0.03 -0.04 2.03 1.95 3daqB1 PRO 51 HD2 0.02 0.06 -0.27 -0.04 3.68 3.45 3daqB1 PRO 51 HD3 0.02 0.01 -0.06 -0.04 3.65 3.58 3daqB1 THR 52 H 0.05 0.48 -0.37 -0.55 8.28 7.89 3daqB1 THR 52 HA 0.03 0.19 0.90 -0.75 4.39 4.75 3daqB1 THR 52 HB 0.00 -0.02 0.08 -0.04 4.32 4.35 3daqB1 THR 52 HG23 0.01 -0.00 -0.21 -0.04 1.22 0.98 3daqB1 LEU 53 H 0.07 0.31 -0.10 -0.55 8.37 8.10 3daqB1 LEU 53 HA 0.10 0.02 0.66 -0.75 4.35 4.38 3daqB1 LEU 53 HB2 0.06 0.09 0.03 -0.04 1.64 1.78 3daqB1 LEU 53 HB3 0.07 -0.10 -0.01 -0.04 1.64 1.56 3daqB1 LEU 53 HG 0.10 0.21 -0.19 -0.04 1.64 1.71 3daqB1 LEU 53 HD13 0.03 0.01 -0.13 -0.04 0.93 0.79 3daqB1 LEU 53 HD23 0.20 -0.01 -0.09 -0.04 0.89 0.95 3daqB1 THR 54 H 0.05 0.05 0.17 -0.55 8.28 8.01 3daqB1 THR 54 HA 0.03 0.23 0.61 -0.75 4.39 4.50 3daqB1 THR 54 HB 0.02 -0.04 0.17 -0.04 4.32 4.44 3daqB1 THR 54 HG23 0.02 0.06 0.08 -0.04 1.22 1.34 3daqB1 THR 55 H 0.02 0.20 0.16 -0.55 8.28 8.12 3daqB1 THR 55 HA 0.03 0.16 0.47 -0.75 4.39 4.29 3daqB1 THR 55 HB 0.02 -0.03 0.14 -0.04 4.32 4.41 3daqB1 THR 55 HG23 0.02 0.02 -0.06 -0.04 1.22 1.16 3daqB1 ASP 56 H 0.02 0.09 -0.10 -0.55 8.40 7.87 3daqB1 ASP 56 HA 0.02 0.13 0.36 -0.75 4.63 4.38 3daqB1 ASP 56 HB2 0.02 -0.05 0.07 -0.04 2.71 2.71 3daqB1 ASP 56 HB3 0.02 0.06 -0.02 -0.04 2.70 2.71 3daqB1 GLU 57 H 0.03 0.03 -0.31 -0.55 8.60 7.81 3daqB1 GLU 57 HA 0.03 0.06 0.50 -0.75 4.29 4.13 3daqB1 GLU 57 HB2 0.06 0.07 0.14 -0.04 2.09 2.32 3daqB1 GLU 57 HB3 0.07 0.04 -0.01 -0.04 1.99 2.05 3daqB1 GLU 57 HG2 0.07 0.01 0.08 -0.04 2.34 2.46 3daqB1 GLU 57 HG3 0.05 -0.06 0.07 -0.04 2.34 2.36 3daqB1 LYS 58 H 0.03 0.58 -0.14 -0.55 8.42 8.34 3daqB1 LYS 58 HA 0.02 -0.01 0.38 -0.75 4.32 3.95 3daqB1 LYS 58 HB2 0.02 0.10 0.14 -0.04 1.87 2.09 3daqB1 LYS 58 HB3 0.02 0.02 -0.02 -0.04 1.79 1.77 3daqB1 LYS 58 HG2 0.03 -0.05 0.00 -0.04 1.46 1.40 3daqB1 LYS 58 HG3 0.04 0.07 -0.06 -0.04 1.46 1.46 3daqB1 LYS 58 HD2 0.03 -0.09 -0.08 -0.04 1.69 1.51 3daqB1 LYS 58 HD3 0.04 0.04 -0.03 -0.04 1.68 1.68 3daqB1 LYS 58 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 3daqB1 LYS 58 HE3 0.04 0.18 -0.19 -0.04 2.99 2.99 3daqB1 GLU 59 H 0.02 0.55 -0.16 -0.55 8.60 8.46 3daqB1 GLU 59 HA 0.01 0.05 0.43 -0.75 4.29 4.03 3daqB1 GLU 59 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 3daqB1 GLU 59 HB3 0.01 -0.00 0.00 -0.04 1.99 1.96 3daqB1 GLU 59 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 3daqB1 GLU 59 HG3 0.01 0.11 0.04 -0.04 2.34 2.47 3daqB1 LEU 60 H 0.01 0.51 -0.16 -0.55 8.37 8.18 3daqB1 LEU 60 HA 0.00 0.04 0.47 -0.75 4.35 4.10 3daqB1 LEU 60 HB2 0.01 0.05 0.14 -0.04 1.64 1.80 3daqB1 LEU 60 HB3 0.01 0.05 0.20 -0.04 1.64 1.87 3daqB1 LEU 60 HG 0.01 -0.03 -0.20 -0.04 1.64 1.38 3daqB1 LEU 60 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 3daqB1 LEU 60 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 3daqB1 ILE 61 H 0.00 0.70 -0.05 -0.55 8.25 8.35 3daqB1 ILE 61 HA -0.02 -0.01 0.43 -0.75 4.18 3.84 3daqB1 ILE 61 HB -0.01 0.12 0.16 -0.04 1.89 2.12 3daqB1 ILE 61 HG12 -0.03 -0.05 0.01 -0.04 1.49 1.37 3daqB1 ILE 61 HG13 -0.00 0.04 0.07 -0.04 1.21 1.28 3daqB1 ILE 61 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.69 3daqB1 ILE 61 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.69 3daqB1 LEU 62 H -0.01 0.63 -0.16 -0.55 8.37 8.29 3daqB1 LEU 62 HA -0.02 -0.03 0.31 -0.75 4.35 3.86 3daqB1 LEU 62 HB2 -0.01 0.02 0.07 -0.04 1.64 1.68 3daqB1 LEU 62 HB3 -0.00 0.09 0.13 -0.04 1.64 1.82 3daqB1 LEU 62 HG -0.01 0.04 -0.25 -0.04 1.64 1.38 3daqB1 LEU 62 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 3daqB1 LEU 62 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 3daqB1 LYS 63 H -0.01 0.60 -0.11 -0.55 8.42 8.34 3daqB1 LYS 63 HA -0.01 0.00 0.45 -0.75 4.32 4.01 3daqB1 LYS 63 HB2 -0.00 0.02 0.14 -0.04 1.87 1.99 3daqB1 LYS 63 HB3 -0.00 0.00 0.18 -0.04 1.79 1.92 3daqB1 LYS 63 HG2 -0.00 0.00 0.02 -0.04 1.46 1.44 3daqB1 LYS 63 HG3 -0.00 0.00 -0.13 -0.04 1.46 1.29 3daqB1 LYS 63 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 3daqB1 LYS 63 HD3 -0.01 -0.10 0.14 -0.04 1.68 1.68 3daqB1 LYS 63 HE2 -0.01 0.01 0.14 -0.04 2.99 3.09 3daqB1 LYS 63 HE3 -0.00 -0.08 0.09 -0.04 2.99 2.96 3daqB1 THR 64 H -0.01 0.58 -0.22 -0.55 8.28 8.08 3daqB1 THR 64 HA -0.01 0.02 0.38 -0.75 4.39 4.03 3daqB1 THR 64 HB -0.02 0.09 0.17 -0.04 4.32 4.52 3daqB1 THR 64 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.08 3daqB1 VAL 65 H -0.03 0.59 -0.12 -0.55 8.24 8.13 3daqB1 VAL 65 HA -0.04 0.01 0.41 -0.75 4.13 3.76 3daqB1 VAL 65 HB -0.04 0.08 0.10 -0.04 2.12 2.21 3daqB1 VAL 65 HG13 -0.07 -0.02 -0.14 -0.04 0.97 0.70 3daqB1 VAL 65 HG23 -0.06 0.03 -0.01 -0.04 0.95 0.87 3daqB1 ILE 66 H -0.03 0.66 -0.05 -0.55 8.25 8.28 3daqB1 ILE 66 HA -0.03 -0.04 0.38 -0.75 4.18 3.74 3daqB1 ILE 66 HB -0.02 0.04 0.16 -0.04 1.89 2.04 3daqB1 ILE 66 HG12 -0.02 -0.03 -0.11 -0.04 1.49 1.28 3daqB1 ILE 66 HG13 -0.02 -0.01 0.01 -0.04 1.21 1.14 3daqB1 ILE 66 HG23 -0.01 0.05 -0.09 -0.04 0.93 0.83 3daqB1 ILE 66 HD13 -0.01 -0.03 -0.40 -0.04 0.88 0.40 3daqB1 ASP 67 H -0.02 0.57 -0.17 -0.55 8.40 8.24 3daqB1 ASP 67 HA -0.01 0.05 0.35 -0.75 4.63 4.26 3daqB1 ASP 67 HB2 -0.01 0.05 0.14 -0.04 2.71 2.85 3daqB1 ASP 67 HB3 -0.01 -0.05 0.02 -0.04 2.70 2.62 3daqB1 LEU 68 H -0.02 0.39 -0.20 -0.55 8.37 8.00 3daqB1 LEU 68 HA -0.01 0.03 0.44 -0.75 4.35 4.05 3daqB1 LEU 68 HB2 -0.02 -0.00 0.12 -0.04 1.64 1.71 3daqB1 LEU 68 HB3 -0.03 0.01 0.15 -0.04 1.64 1.73 3daqB1 LEU 68 HG -0.02 0.03 -0.22 -0.04 1.64 1.38 3daqB1 LEU 68 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 3daqB1 LEU 68 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.82 3daqB1 VAL 69 H -0.03 0.61 -0.02 -0.55 8.24 8.25 3daqB1 VAL 69 HA -0.04 0.03 0.38 -0.75 4.13 3.75 3daqB1 VAL 69 HB -0.04 0.10 0.10 -0.04 2.12 2.24 3daqB1 VAL 69 HG13 -0.05 -0.03 -0.13 -0.04 0.97 0.72 3daqB1 VAL 69 HG23 -0.07 -0.00 -0.02 -0.04 0.95 0.82 3daqB1 ASP 70 H -0.02 0.50 -0.25 -0.55 8.40 8.08 3daqB1 ASP 70 HA -0.01 0.06 0.36 -0.75 4.63 4.28 3daqB1 ASP 70 HB2 -0.01 0.23 0.05 -0.04 2.71 2.94 3daqB1 ASP 70 HB3 -0.01 0.02 0.03 -0.04 2.70 2.70 3daqB1 LYS 71 H -0.02 0.08 -0.15 -0.55 8.42 7.78 3daqB1 LYS 71 HA -0.01 0.00 0.20 -0.75 4.32 3.75 3daqB1 LYS 71 HB2 -0.01 0.00 -0.13 -0.04 1.87 1.70 3daqB1 LYS 71 HB3 -0.00 0.00 0.09 -0.04 1.79 1.84 3daqB1 LYS 71 HG2 -0.00 0.00 -0.03 -0.04 1.46 1.39 3daqB1 LYS 71 HG3 -0.01 0.00 -0.30 -0.04 1.46 1.11 3daqB1 LYS 71 HD2 -0.00 -0.00 -0.08 -0.04 1.69 1.57 3daqB1 LYS 71 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 3daqB1 LYS 71 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 3daqB1 LYS 71 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 3daqB1 ARG 72 H -0.02 0.47 -0.41 -0.55 8.46 7.95 3daqB1 ARG 72 HA -0.02 0.07 0.50 -0.75 4.34 4.14 3daqB1 ARG 72 HB2 -0.03 -0.04 0.09 -0.04 1.90 1.88 3daqB1 ARG 72 HB3 -0.03 -0.04 -0.02 -0.04 1.80 1.67 3daqB1 ARG 72 HG2 -0.02 -0.08 0.05 -0.04 1.67 1.58 3daqB1 ARG 72 HG3 -0.02 0.19 0.04 -0.04 1.67 1.84 3daqB1 ARG 72 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.15 3daqB1 ARG 72 HD3 -0.03 0.03 0.06 -0.04 3.22 3.25 3daqB1 VAL 73 H -0.05 0.11 -0.11 -0.55 8.24 7.64 3daqB1 VAL 73 HA -0.04 0.26 0.45 -0.75 4.13 4.06 3daqB1 VAL 73 HB -0.13 0.18 -0.31 -0.04 2.12 1.82 3daqB1 VAL 73 HG13 -0.07 0.03 -0.28 -0.04 0.97 0.61 3daqB1 VAL 73 HG23 -0.11 -0.05 -0.37 -0.04 0.95 0.38 3daqB1 PRO 74 HA -0.02 0.06 0.54 -0.51 4.44 4.50 3daqB1 PRO 74 HB2 -0.05 -0.15 -0.16 -0.04 2.28 1.89 3daqB1 PRO 74 HB3 0.02 0.07 -0.01 -0.04 2.02 2.06 3daqB1 PRO 74 HG2 0.09 -0.04 -0.10 -0.04 2.03 1.94 3daqB1 PRO 74 HG3 0.06 0.22 0.09 -0.04 2.03 2.36 3daqB1 PRO 74 HD2 -0.10 0.31 0.32 -0.04 3.68 4.17 3daqB1 PRO 74 HD3 -0.00 0.21 0.18 -0.04 3.65 4.00 3daqB1 VAL 75 H -0.04 0.21 0.22 -0.55 8.24 8.08 3daqB1 VAL 75 HA -0.09 0.21 0.89 -0.75 4.13 4.39 3daqB1 VAL 75 HB -0.04 0.00 0.19 -0.04 2.12 2.24 3daqB1 VAL 75 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.71 3daqB1 VAL 75 HG23 -0.06 0.04 -0.11 -0.04 0.95 0.79 3daqB1 ILE 76 H -0.09 0.72 0.24 -0.55 8.25 8.57 3daqB1 ILE 76 HA -0.02 0.25 0.70 -0.75 4.18 4.36 3daqB1 ILE 76 HB -0.09 -0.11 -0.04 -0.04 1.89 1.61 3daqB1 ILE 76 HG12 0.00 0.09 -0.37 -0.04 1.49 1.17 3daqB1 ILE 76 HG13 -0.09 0.01 -0.49 -0.04 1.21 0.60 3daqB1 ILE 76 HG23 -0.01 -0.02 -0.51 -0.04 0.93 0.36 3daqB1 ILE 76 HD13 0.00 -0.01 -0.29 -0.04 0.88 0.54 3daqB1 ALA 77 H -0.01 0.76 0.31 -0.55 8.40 8.91 3daqB1 ALA 77 HA -0.02 0.08 0.68 -0.75 4.34 4.32 3daqB1 ALA 77 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 3daqB1 GLY 78 H -0.00 0.78 0.24 -0.55 8.43 8.90 3daqB1 GLY 78 HA2 0.05 -0.02 0.72 -0.51 4.01 4.26 3daqB1 GLY 78 HA3 0.04 0.02 0.24 -0.51 4.01 3.81 3daqB1 THR 79 H 0.08 0.32 0.36 -0.55 8.28 8.50 3daqB1 THR 79 HA 0.05 0.21 0.80 -0.75 4.39 4.71 3daqB1 THR 79 HB 0.04 -0.08 -0.11 -0.04 4.32 4.13 3daqB1 THR 79 HG23 0.02 0.03 -0.32 -0.04 1.22 0.92 3daqB1 GLY 80 H 0.13 0.19 0.31 -0.55 8.43 8.52 3daqB1 GLY 80 HA2 0.12 0.04 0.48 -0.51 4.01 4.14 3daqB1 GLY 80 HA3 0.20 -0.05 0.42 -0.51 4.01 4.07 3daqB1 THR 81 H 0.13 0.11 0.17 -0.55 8.28 8.14 3daqB1 THR 81 HA 0.24 0.24 0.68 -0.75 4.39 4.79 3daqB1 THR 81 HB 0.10 -0.07 0.16 -0.04 4.32 4.48 3daqB1 THR 81 HG23 0.11 0.08 -0.24 -0.04 1.22 1.13 3daqB1 ASN 82 H -0.22 0.20 0.11 -0.55 8.53 8.07 3daqB1 ASN 82 HA -0.36 0.19 0.77 -0.75 4.76 4.61 3daqB1 ASN 82 HB2 -0.45 -0.02 0.34 -0.04 2.88 2.70 3daqB1 ASN 82 HB3 -1.33 -0.04 0.22 -0.04 2.79 1.60 3daqB1 ASN 82 HD21 0.03 0.00 0.08 -0.04 7.03 7.10 3daqB1 ASN 82 HD22 -0.27 0.39 0.29 -0.04 7.74 8.11 3daqB1 ASP 83 H -0.01 0.13 -0.45 -0.55 8.40 7.51 3daqB1 ASP 83 HA -0.03 0.17 0.79 -0.75 4.63 4.80 3daqB1 ASP 83 HB2 -0.02 0.11 -0.05 -0.04 2.71 2.70 3daqB1 ASP 83 HB3 0.00 -0.00 0.11 -0.04 2.70 2.77 3daqB1 THR 84 H 0.04 0.24 0.09 -0.55 8.28 8.10 3daqB1 THR 84 HA 0.04 0.13 0.28 -0.75 4.39 4.09 3daqB1 THR 84 HB 0.03 -0.02 0.11 -0.04 4.32 4.39 3daqB1 THR 84 HG23 -0.10 0.04 -0.04 -0.04 1.22 1.09 3daqB1 GLU 85 H 0.00 0.09 -0.06 -0.55 8.60 8.09 3daqB1 GLU 85 HA -0.01 0.14 0.39 -0.75 4.29 4.06 3daqB1 GLU 85 HB2 -0.00 0.03 0.10 -0.04 2.09 2.17 3daqB1 GLU 85 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.97 3daqB1 GLU 85 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.33 3daqB1 GLU 85 HG3 -0.00 0.01 -0.14 -0.04 2.34 2.17 3daqB1 LYS 86 H 0.01 0.04 -0.25 -0.55 8.42 7.66 3daqB1 LYS 86 HA 0.01 0.08 0.48 -0.75 4.32 4.14 3daqB1 LYS 86 HB2 0.02 -0.02 0.08 -0.04 1.87 1.90 3daqB1 LYS 86 HB3 0.02 0.06 0.01 -0.04 1.79 1.85 3daqB1 LYS 86 HG2 0.01 0.04 0.02 -0.04 1.46 1.50 3daqB1 LYS 86 HG3 0.01 -0.07 0.01 -0.04 1.46 1.36 3daqB1 LYS 86 HD2 0.02 -0.03 0.01 -0.04 1.69 1.64 3daqB1 LYS 86 HD3 0.02 0.04 0.00 -0.04 1.68 1.71 3daqB1 LYS 86 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 3daqB1 LYS 86 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 3daqB1 SER 87 H 0.02 0.45 -0.19 -0.55 8.46 8.19 3daqB1 SER 87 HA 0.03 0.21 0.52 -0.75 4.49 4.50 3daqB1 SER 87 HB2 -0.04 0.13 0.13 -0.04 3.95 4.13 3daqB1 SER 87 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 3daqB1 ILE 88 H -0.02 0.51 -0.12 -0.55 8.25 8.07 3daqB1 ILE 88 HA -0.03 0.05 0.46 -0.75 4.18 3.91 3daqB1 ILE 88 HB -0.02 0.11 0.20 -0.04 1.89 2.14 3daqB1 ILE 88 HG12 -0.04 0.05 -0.06 -0.04 1.49 1.40 3daqB1 ILE 88 HG13 -0.06 0.06 0.00 -0.04 1.21 1.18 3daqB1 ILE 88 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.74 3daqB1 ILE 88 HD13 -0.02 -0.04 -0.11 -0.04 0.88 0.67 3daqB1 GLN 89 H -0.00 0.43 -0.10 -0.55 8.47 8.25 3daqB1 GLN 89 HA -0.00 0.04 0.32 -0.75 4.36 3.97 3daqB1 GLN 89 HB2 0.01 0.07 0.15 -0.04 2.15 2.34 3daqB1 GLN 89 HB3 0.01 -0.03 0.02 -0.04 2.02 1.97 3daqB1 GLN 89 HG2 0.00 0.14 0.05 -0.04 2.40 2.55 3daqB1 GLN 89 HG3 0.00 -0.05 0.01 -0.04 2.39 2.31 3daqB1 GLN 89 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 3daqB1 GLN 89 HE22 0.00 -0.01 0.01 -0.04 7.69 7.66 3daqB1 ALA 90 H 0.01 0.55 -0.13 -0.55 8.40 8.29 3daqB1 ALA 90 HA 0.01 -0.02 0.43 -0.75 4.34 4.01 3daqB1 ALA 90 HB3 0.03 0.03 0.12 -0.04 1.41 1.54 3daqB1 SER 91 H 0.01 0.52 -0.25 -0.55 8.46 8.20 3daqB1 SER 91 HA 0.01 -0.01 0.47 -0.75 4.49 4.20 3daqB1 SER 91 HB2 -0.01 0.10 0.16 -0.04 3.95 4.15 3daqB1 SER 91 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.84 3daqB1 ILE 92 H -0.01 0.62 -0.04 -0.55 8.25 8.28 3daqB1 ILE 92 HA -0.02 0.11 0.44 -0.75 4.18 3.96 3daqB1 ILE 92 HB -0.01 0.05 0.13 -0.04 1.89 2.02 3daqB1 ILE 92 HG12 -0.02 0.13 -0.09 -0.04 1.49 1.47 3daqB1 ILE 92 HG13 -0.02 0.06 -0.01 -0.04 1.21 1.20 3daqB1 ILE 92 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.76 3daqB1 ILE 92 HD13 -0.01 -0.04 -0.07 -0.04 0.88 0.72 3daqB1 GLN 93 H -0.00 0.47 -0.22 -0.55 8.47 8.17 3daqB1 GLN 93 HA -0.00 0.04 0.49 -0.75 4.36 4.13 3daqB1 GLN 93 HB2 0.00 0.01 0.10 -0.04 2.15 2.23 3daqB1 GLN 93 HB3 0.01 0.08 0.12 -0.04 2.02 2.19 3daqB1 GLN 93 HG2 0.01 -0.07 -0.02 -0.04 2.40 2.28 3daqB1 GLN 93 HG3 0.00 -0.01 -0.16 -0.04 2.39 2.18 3daqB1 GLN 93 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 3daqB1 GLN 93 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.59 3daqB1 ALA 94 H 0.00 0.54 -0.17 -0.55 8.40 8.23 3daqB1 ALA 94 HA -0.00 -0.04 0.42 -0.75 4.34 3.97 3daqB1 ALA 94 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 3daqB1 LYS 95 H -0.01 0.53 -0.21 -0.55 8.42 8.19 3daqB1 LYS 95 HA -0.01 0.09 0.42 -0.75 4.32 4.07 3daqB1 LYS 95 HB2 -0.02 0.00 0.06 -0.04 1.87 1.87 3daqB1 LYS 95 HB3 -0.02 0.10 0.15 -0.04 1.79 1.98 3daqB1 LYS 95 HG2 -0.01 -0.06 -0.19 -0.04 1.46 1.15 3daqB1 LYS 95 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 3daqB1 LYS 95 HD2 -0.05 0.16 -0.03 -0.04 1.69 1.73 3daqB1 LYS 95 HD3 -0.04 -0.09 0.02 -0.04 1.68 1.53 3daqB1 LYS 95 HE2 -0.02 -0.14 -0.00 -0.04 2.99 2.79 3daqB1 LYS 95 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.94 3daqB1 ALA 96 H -0.01 0.44 -0.17 -0.55 8.40 8.13 3daqB1 ALA 96 HA -0.00 0.04 0.39 -0.75 4.34 4.02 3daqB1 ALA 96 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.48 3daqB1 LEU 97 H -0.00 0.42 -0.28 -0.55 8.37 7.96 3daqB1 LEU 97 HA -0.00 0.02 0.53 -0.75 4.35 4.14 3daqB1 LEU 97 HB2 -0.00 0.10 0.09 -0.04 1.64 1.79 3daqB1 LEU 97 HB3 -0.00 -0.12 0.03 -0.04 1.64 1.50 3daqB1 LEU 97 HG -0.00 0.15 0.03 -0.04 1.64 1.78 3daqB1 LEU 97 HD13 0.00 -0.05 -0.02 -0.04 0.93 0.83 3daqB1 LEU 97 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.83 3daqB1 GLY 98 H -0.00 0.36 -0.40 -0.55 8.43 7.84 3daqB1 GLY 98 HA2 -0.00 0.10 0.23 -0.51 4.01 3.83 3daqB1 GLY 98 HA3 -0.00 0.06 0.72 -0.51 4.01 4.27 3daqB1 ALA 99 H -0.01 0.41 0.12 -0.55 8.40 8.38 3daqB1 ALA 99 HA -0.01 -0.04 0.50 -0.75 4.34 4.03 3daqB1 ALA 99 HB3 -0.01 -0.02 -0.02 -0.04 1.41 1.33 3daqB1 ASP 100 H -0.01 0.38 0.40 -0.55 8.40 8.63 3daqB1 ASP 100 HA 0.01 0.18 0.71 -0.75 4.63 4.78 3daqB1 ASP 100 HB2 0.00 -0.09 0.10 -0.04 2.71 2.68 3daqB1 ASP 100 HB3 0.02 0.04 0.10 -0.04 2.70 2.81 3daqB1 ALA 101 H 0.01 0.26 0.18 -0.55 8.40 8.30 3daqB1 ALA 101 HA 0.03 0.29 0.51 -0.75 4.34 4.42 3daqB1 ALA 101 HB3 0.04 -0.01 -0.17 -0.04 1.41 1.23 3daqB1 ILE 102 H 0.03 0.70 0.29 -0.55 8.25 8.72 3daqB1 ILE 102 HA 0.02 0.20 0.98 -0.75 4.18 4.62 3daqB1 ILE 102 HB 0.04 -0.06 0.07 -0.04 1.89 1.90 3daqB1 ILE 102 HG12 0.02 0.19 -0.07 -0.04 1.49 1.59 3daqB1 ILE 102 HG13 0.04 -0.15 -0.17 -0.04 1.21 0.89 3daqB1 ILE 102 HG23 0.01 0.00 -0.14 -0.04 0.93 0.77 3daqB1 ILE 102 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 3daqB1 MET 103 H 0.04 0.61 0.21 -0.55 8.47 8.78 3daqB1 MET 103 HA 0.06 0.33 0.98 -0.75 4.52 5.13 3daqB1 MET 103 HB2 -0.00 0.01 -0.25 -0.04 2.15 1.87 3daqB1 MET 103 HB3 0.03 -0.08 -0.08 -0.04 2.03 1.86 3daqB1 MET 103 HG2 0.14 -0.08 -0.36 -0.04 2.63 2.29 3daqB1 MET 103 HG3 0.04 0.16 -0.20 -0.04 2.56 2.53 3daqB1 MET 103 HE3 -0.11 -0.02 -0.14 -0.04 2.10 1.79 3daqB1 LEU 104 H 0.14 0.75 0.21 -0.55 8.37 8.93 3daqB1 LEU 104 HA 0.24 -0.00 1.01 -0.75 4.35 4.84 3daqB1 LEU 104 HB2 0.31 -0.03 0.09 -0.04 1.64 1.97 3daqB1 LEU 104 HB3 0.46 0.08 -0.04 -0.04 1.64 2.10 3daqB1 LEU 104 HG 0.12 -0.00 -0.35 -0.04 1.64 1.37 3daqB1 LEU 104 HD13 0.16 0.01 -0.11 -0.04 0.93 0.95 3daqB1 LEU 104 HD23 0.10 0.02 -0.16 -0.04 0.89 0.81 3daqB1 ILE 105 H 0.29 0.14 0.06 -0.55 8.25 8.19 3daqB1 ILE 105 HA 0.19 0.13 0.68 -0.75 4.18 4.43 3daqB1 ILE 105 HB 0.17 -0.09 0.03 -0.04 1.89 1.96 3daqB1 ILE 105 HG12 0.01 0.26 -0.02 -0.04 1.49 1.70 3daqB1 ILE 105 HG13 -0.48 -0.09 0.02 -0.04 1.21 0.61 3daqB1 ILE 105 HG23 0.28 0.06 -0.25 -0.04 0.93 0.98 3daqB1 ILE 105 HD13 -0.23 -0.03 -0.09 -0.04 0.88 0.49 3daqB1 THR 106 H 0.14 0.22 0.23 -0.55 8.28 8.31 3daqB1 THR 106 HA 0.06 0.08 0.55 -0.75 4.39 4.32 3daqB1 THR 106 HB 0.01 0.01 -0.00 -0.04 4.32 4.30 3daqB1 THR 106 HG23 0.23 0.00 -0.06 -0.04 1.22 1.35 3daqB1 PRO 107 HA -0.37 0.09 0.50 -0.51 4.44 4.15 3daqB1 PRO 107 HB2 -0.23 -0.11 -0.23 -0.04 2.28 1.67 3daqB1 PRO 107 HB3 -0.34 0.09 0.08 -0.04 2.02 1.81 3daqB1 PRO 107 HG2 -0.47 0.01 -0.12 -0.04 2.03 1.41 3daqB1 PRO 107 HG3 -0.85 0.09 -0.02 -0.04 2.03 1.21 3daqB1 PRO 107 HD2 -0.28 0.01 0.06 -0.04 3.68 3.43 3daqB1 PRO 107 HD3 -0.67 0.17 0.10 -0.04 3.65 3.21 3daqB1 TYR 108 H -0.53 0.32 0.26 -0.55 8.29 7.80 3daqB1 TYR 108 HA -0.01 0.23 0.62 -0.75 4.56 4.64 3daqB1 TYR 108 HB2 0.02 0.08 0.08 -0.04 3.06 3.20 3daqB1 TYR 108 HB3 -0.03 0.06 -0.12 -0.04 2.98 2.86 3daqB1 TYR 108 HD2 0.02 0.17 -0.27 -0.04 7.15 7.02 3daqB1 TYR 108 HE2 0.03 0.06 -0.10 -0.04 6.85 6.80 3daqB1 TYR 109 H 0.22 0.29 0.08 -0.55 8.29 8.33 3daqB1 TYR 109 HA 0.04 0.08 0.38 -0.75 4.56 4.31 3daqB1 TYR 109 HB2 0.13 0.01 0.01 -0.04 3.06 3.17 3daqB1 TYR 109 HB3 0.03 0.12 0.30 -0.04 2.98 3.39 3daqB1 TYR 109 HD2 0.01 -0.01 0.04 -0.04 7.15 7.16 3daqB1 TYR 109 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.80 3daqB1 ASN 110 H -0.20 0.37 0.11 -0.55 8.53 8.27 3daqB1 ASN 110 HA -0.33 0.10 0.69 -0.75 4.76 4.47 3daqB1 ASN 110 HB2 -0.19 0.03 0.09 -0.04 2.88 2.77 3daqB1 ASN 110 HB3 -0.30 -0.04 0.15 -0.04 2.79 2.56 3daqB1 ASN 110 HD21 -0.20 0.40 0.24 -0.04 7.03 7.43 3daqB1 ASN 110 HD22 -0.16 -0.09 0.11 -0.04 7.74 7.57 3daqB1 LYS 111 H -0.12 -0.09 -0.53 -0.55 8.42 7.13 3daqB1 LYS 111 HA -0.09 0.01 -0.10 -0.75 4.32 3.39 3daqB1 LYS 111 HB2 -0.05 0.21 0.12 -0.04 1.87 2.11 3daqB1 LYS 111 HB3 -0.04 -0.07 0.13 -0.04 1.79 1.76 3daqB1 LYS 111 HG2 0.01 0.07 -0.14 -0.04 1.46 1.36 3daqB1 LYS 111 HG3 -0.00 -0.03 -0.52 -0.04 1.46 0.86 3daqB1 LYS 111 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.57 3daqB1 LYS 111 HD3 0.02 0.06 -0.06 -0.04 1.68 1.67 3daqB1 LYS 111 HE2 0.01 0.05 -0.12 -0.04 2.99 2.90 3daqB1 LYS 111 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 3daqB1 THR 112 H -0.07 0.33 0.16 -0.55 8.28 8.15 3daqB1 THR 112 HA -0.07 0.12 0.09 -0.75 4.39 3.77 3daqB1 THR 112 HB -0.14 0.25 0.16 -0.04 4.32 4.55 3daqB1 THR 112 HG23 -0.14 0.04 -0.26 -0.04 1.22 0.82 3daqB1 ASN 113 H -0.04 0.08 0.15 -0.55 8.53 8.18 3daqB1 ASN 113 HA -0.01 0.27 0.85 -0.75 4.76 5.12 3daqB1 ASN 113 HB2 -0.00 -0.06 0.23 -0.04 2.88 3.02 3daqB1 ASN 113 HB3 -0.01 0.15 0.11 -0.04 2.79 2.99 3daqB1 ASN 113 HD21 -0.01 0.06 0.03 -0.04 7.03 7.07 3daqB1 ASN 113 HD22 -0.01 0.11 0.05 -0.04 7.74 7.84 3daqB1 GLN 114 H 0.01 0.22 0.19 -0.55 8.47 8.35 3daqB1 GLN 114 HA 0.04 0.13 0.44 -0.75 4.36 4.21 3daqB1 GLN 114 HB2 0.03 0.04 0.14 -0.04 2.15 2.32 3daqB1 GLN 114 HB3 0.04 0.04 0.09 -0.04 2.02 2.15 3daqB1 GLN 114 HG2 0.03 0.01 0.13 -0.04 2.40 2.53 3daqB1 GLN 114 HG3 0.04 0.03 0.08 -0.04 2.39 2.49 3daqB1 GLN 114 HE21 0.06 0.55 0.16 -0.04 6.97 7.70 3daqB1 GLN 114 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 3daqB1 ARG 115 H 0.01 0.09 -0.07 -0.55 8.46 7.94 3daqB1 ARG 115 HA 0.03 0.15 0.48 -0.75 4.34 4.24 3daqB1 ARG 115 HB2 0.00 -0.06 0.07 -0.04 1.90 1.87 3daqB1 ARG 115 HB3 0.01 0.09 -0.03 -0.04 1.80 1.83 3daqB1 ARG 115 HG2 0.02 0.06 0.03 -0.04 1.67 1.74 3daqB1 ARG 115 HG3 0.01 -0.07 0.06 -0.04 1.67 1.63 3daqB1 ARG 115 HD2 0.01 0.05 0.00 -0.04 3.22 3.24 3daqB1 ARG 115 HD3 0.01 0.05 0.01 -0.04 3.22 3.25 3daqB1 GLY 116 H -0.01 0.01 -0.26 -0.55 8.43 7.62 3daqB1 GLY 116 HA2 -0.01 0.09 0.50 -0.51 4.01 4.08 3daqB1 GLY 116 HA3 -0.04 0.03 0.29 -0.51 4.01 3.78 3daqB1 LEU 117 H -0.01 0.40 -0.20 -0.55 8.37 8.01 3daqB1 LEU 117 HA -0.19 0.04 0.41 -0.75 4.35 3.85 3daqB1 LEU 117 HB2 0.09 0.11 0.16 -0.04 1.64 1.95 3daqB1 LEU 117 HB3 0.23 -0.01 -0.07 -0.04 1.64 1.75 3daqB1 LEU 117 HG -0.00 0.09 -0.09 -0.04 1.64 1.61 3daqB1 LEU 117 HD13 0.16 0.00 0.01 -0.04 0.93 1.06 3daqB1 LEU 117 HD23 -0.14 -0.00 -0.04 -0.04 0.89 0.66 3daqB1 VAL 118 H 0.07 0.42 -0.16 -0.55 8.24 8.02 3daqB1 VAL 118 HA 0.18 0.05 0.43 -0.75 4.13 4.03 3daqB1 VAL 118 HB 0.06 0.09 0.17 -0.04 2.12 2.40 3daqB1 VAL 118 HG13 0.08 0.01 -0.11 -0.04 0.97 0.91 3daqB1 VAL 118 HG23 0.08 0.04 0.06 -0.04 0.95 1.09 3daqB1 LYS 119 H 0.04 0.44 -0.14 -0.55 8.42 8.20 3daqB1 LYS 119 HA 0.05 0.06 0.35 -0.75 4.32 4.02 3daqB1 LYS 119 HB2 0.02 0.02 0.18 -0.04 1.87 2.05 3daqB1 LYS 119 HB3 0.02 -0.02 -0.03 -0.04 1.79 1.72 3daqB1 LYS 119 HG2 0.03 0.02 0.03 -0.04 1.46 1.49 3daqB1 LYS 119 HG3 0.02 0.04 0.03 -0.04 1.46 1.51 3daqB1 LYS 119 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 3daqB1 LYS 119 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 3daqB1 LYS 119 HE2 0.02 0.03 -0.01 -0.04 2.99 2.98 3daqB1 LYS 119 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3daqB1 HIS 120 H 0.05 0.62 -0.14 -0.55 8.41 8.39 3daqB1 HIS 120 HA -0.08 -0.04 0.41 -0.75 4.63 4.16 3daqB1 HIS 120 HB2 -0.18 -0.02 0.10 -0.04 3.26 3.11 3daqB1 HIS 120 HB3 -0.37 0.07 0.21 -0.04 3.20 3.07 3daqB1 HIS 120 HD2 -1.35 0.01 -0.11 -0.04 6.97 5.47 3daqB1 HIS 120 HE1 -0.10 -0.05 -0.25 -0.04 7.75 7.31 3daqB1 PHE 121 H 0.02 0.66 0.00 -0.55 8.34 8.47 3daqB1 PHE 121 HA -0.11 0.01 0.32 -0.75 4.62 4.09 3daqB1 PHE 121 HB2 0.05 0.10 0.11 -0.04 3.15 3.37 3daqB1 PHE 121 HB3 0.01 0.00 -0.03 -0.04 3.06 3.00 3daqB1 PHE 121 HD2 0.08 0.00 -0.08 -0.04 7.28 7.24 3daqB1 PHE 121 HE2 0.14 0.01 -0.21 -0.04 7.38 7.28 3daqB1 PHE 121 HZ 0.11 -0.07 -0.24 -0.04 7.32 7.08 3daqB1 GLU 122 H 0.11 0.59 -0.15 -0.55 8.60 8.61 3daqB1 GLU 122 HA -0.12 0.04 0.48 -0.75 4.29 3.93 3daqB1 GLU 122 HB2 0.08 0.12 0.13 -0.04 2.09 2.38 3daqB1 GLU 122 HB3 0.14 -0.04 -0.00 -0.04 1.99 2.05 3daqB1 GLU 122 HG2 0.17 -0.01 0.03 -0.04 2.34 2.49 3daqB1 GLU 122 HG3 0.12 0.03 0.09 -0.04 2.34 2.54 3daqB1 ALA 123 H 0.00 0.59 -0.15 -0.55 8.40 8.30 3daqB1 ALA 123 HA 0.02 0.03 0.46 -0.75 4.34 4.09 3daqB1 ALA 123 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 3daqB1 ILE 124 H -0.08 0.42 -0.22 -0.55 8.25 7.81 3daqB1 ILE 124 HA -0.05 0.02 0.36 -0.75 4.18 3.76 3daqB1 ILE 124 HB -0.05 0.07 0.07 -0.04 1.89 1.94 3daqB1 ILE 124 HG12 -0.13 -0.07 -0.12 -0.04 1.49 1.13 3daqB1 ILE 124 HG13 -0.23 0.04 0.04 -0.04 1.21 1.02 3daqB1 ILE 124 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.66 3daqB1 ILE 124 HD13 -0.50 -0.04 -0.10 -0.04 0.88 0.20 3daqB1 ALA 125 H -0.06 0.57 -0.07 -0.55 8.40 8.30 3daqB1 ALA 125 HA -0.04 0.05 0.40 -0.75 4.34 3.99 3daqB1 ALA 125 HB3 -0.31 -0.01 0.04 -0.04 1.41 1.10 3daqB1 ASP 126 H 0.04 0.64 -0.19 -0.55 8.40 8.34 3daqB1 ASP 126 HA 0.22 0.00 0.37 -0.75 4.63 4.46 3daqB1 ASP 126 HB2 0.07 0.10 0.15 -0.04 2.71 2.98 3daqB1 ASP 126 HB3 0.08 -0.05 -0.04 -0.04 2.70 2.65 3daqB1 ALA 127 H -0.01 0.36 -0.28 -0.55 8.40 7.92 3daqB1 ALA 127 HA -0.01 0.02 0.44 -0.75 4.34 4.03 3daqB1 ALA 127 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.43 3daqB1 VAL 128 H -0.07 0.41 -0.12 -0.55 8.24 7.91 3daqB1 VAL 128 HA -0.07 0.06 0.29 -0.75 4.13 3.65 3daqB1 VAL 128 HB -0.04 -0.08 -0.04 -0.04 2.12 1.92 3daqB1 VAL 128 HG13 -0.07 -0.02 -0.05 -0.04 0.97 0.78 3daqB1 VAL 128 HG23 -0.04 -0.01 -0.23 -0.04 0.95 0.62 3daqB1 LYS 129 H -0.32 0.48 -0.08 -0.55 8.42 7.95 3daqB1 LYS 129 HA -1.84 -0.03 0.28 -0.75 4.32 1.97 3daqB1 LYS 129 HB2 -0.21 0.13 -0.09 -0.04 1.87 1.66 3daqB1 LYS 129 HB3 -0.34 -0.07 0.14 -0.04 1.79 1.48 3daqB1 LYS 129 HG2 -0.25 -0.03 0.00 -0.04 1.46 1.14 3daqB1 LYS 129 HG3 -0.14 0.16 -0.29 -0.04 1.46 1.15 3daqB1 LYS 129 HD2 0.08 -0.07 -0.00 -0.04 1.69 1.66 3daqB1 LYS 129 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.63 3daqB1 LYS 129 HE2 -0.04 0.08 -0.06 -0.04 2.99 2.94 3daqB1 LYS 129 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 3daqB1 LEU 130 H -0.31 0.20 -0.07 -0.55 8.37 7.65 3daqB1 LEU 130 HA 0.02 0.18 0.63 -0.75 4.35 4.42 3daqB1 LEU 130 HB2 -0.06 0.15 -0.38 -0.04 1.64 1.32 3daqB1 LEU 130 HB3 -0.03 -0.16 -0.21 -0.04 1.64 1.19 3daqB1 LEU 130 HG 0.02 0.10 -0.20 -0.04 1.64 1.52 3daqB1 LEU 130 HD13 0.01 0.02 0.03 -0.04 0.93 0.96 3daqB1 LEU 130 HD23 -0.00 -0.04 -0.33 -0.04 0.89 0.48 3daqB1 PRO 131 HA 0.17 0.22 0.60 -0.51 4.44 4.92 3daqB1 PRO 131 HB2 0.07 -0.07 0.14 -0.04 2.28 2.38 3daqB1 PRO 131 HB3 0.09 0.00 0.09 -0.04 2.02 2.16 3daqB1 PRO 131 HG2 0.08 0.08 0.14 -0.04 2.03 2.30 3daqB1 PRO 131 HG3 0.12 0.06 0.11 -0.04 2.03 2.28 3daqB1 PRO 131 HD2 0.07 0.32 0.28 -0.04 3.68 4.31 3daqB1 PRO 131 HD3 0.13 0.12 0.20 -0.04 3.65 4.05 3daqB1 VAL 132 H 0.11 0.59 0.51 -0.55 8.24 8.89 3daqB1 VAL 132 HA 0.05 0.20 1.00 -0.75 4.13 4.62 3daqB1 VAL 132 HB 0.06 0.00 0.16 -0.04 2.12 2.30 3daqB1 VAL 132 HG13 0.01 -0.06 -0.28 -0.04 0.97 0.60 3daqB1 VAL 132 HG23 0.04 0.07 -0.10 -0.04 0.95 0.91 3daqB1 VAL 133 H 0.04 0.77 0.34 -0.55 8.24 8.84 3daqB1 VAL 133 HA -0.01 0.18 0.84 -0.75 4.13 4.39 3daqB1 VAL 133 HB 0.04 -0.08 0.07 -0.04 2.12 2.11 3daqB1 VAL 133 HG13 0.06 -0.00 -0.31 -0.04 0.97 0.68 3daqB1 VAL 133 HG23 0.07 0.03 -0.24 -0.04 0.95 0.76 3daqB1 LEU 134 H -0.02 0.66 0.25 -0.55 8.37 8.72 3daqB1 LEU 134 HA -0.12 0.18 0.68 -0.75 4.35 4.33 3daqB1 LEU 134 HB2 0.02 -0.06 0.11 -0.04 1.64 1.66 3daqB1 LEU 134 HB3 -0.24 -0.07 0.01 -0.04 1.64 1.30 3daqB1 LEU 134 HG -0.06 0.13 0.04 -0.04 1.64 1.71 3daqB1 LEU 134 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 3daqB1 LEU 134 HD23 -0.98 -0.00 -0.06 -0.04 0.89 -0.19 3daqB1 TYR 135 H 0.19 0.50 0.18 -0.55 8.29 8.61 3daqB1 TYR 135 HA 0.06 0.20 0.87 -0.75 4.56 4.94 3daqB1 TYR 135 HB2 0.07 0.06 -0.37 -0.04 3.06 2.78 3daqB1 TYR 135 HB3 0.11 0.00 -0.31 -0.04 2.98 2.74 3daqB1 TYR 135 HD2 0.06 0.08 -0.13 -0.04 7.15 7.12 3daqB1 TYR 135 HE2 0.01 -0.03 -0.10 -0.04 6.85 6.70 3daqB1 ASN 136 H 0.25 0.71 0.26 -0.55 8.53 9.20 3daqB1 ASN 136 HA 0.01 0.12 0.92 -0.75 4.76 5.06 3daqB1 ASN 136 HB2 0.12 0.07 -0.04 -0.04 2.88 2.99 3daqB1 ASN 136 HB3 0.08 -0.04 0.20 -0.04 2.79 2.99 3daqB1 ASN 136 HD21 -0.20 0.01 0.04 -0.04 7.03 6.84 3daqB1 ASN 136 HD22 -0.10 0.10 0.03 -0.04 7.74 7.72 3daqB1 VAL 137 H -0.14 0.25 -0.02 -0.55 8.24 7.78 3daqB1 VAL 137 HA -0.05 0.19 0.72 -0.75 4.13 4.23 3daqB1 VAL 137 HB -0.04 0.06 -0.12 -0.04 2.12 1.98 3daqB1 VAL 137 HG13 -0.46 0.00 -0.01 -0.04 0.97 0.46 3daqB1 VAL 137 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.91 3daqB1 PRO 138 HA -0.04 0.02 0.51 -0.51 4.44 4.43 3daqB1 PRO 138 HB2 -0.05 0.09 -0.02 -0.04 2.28 2.26 3daqB1 PRO 138 HB3 -0.04 0.04 -0.02 -0.04 2.02 1.95 3daqB1 PRO 138 HG2 -0.13 0.04 -0.00 -0.04 2.03 1.90 3daqB1 PRO 138 HG3 -0.08 0.12 0.03 -0.04 2.03 2.06 3daqB1 PRO 138 HD2 -0.09 0.21 -0.04 -0.04 3.68 3.73 3daqB1 PRO 138 HD3 -0.09 0.03 -0.33 -0.04 3.65 3.22 3daqB1 SER 139 H -0.04 0.15 -0.30 -0.55 8.46 7.72 3daqB1 SER 139 HA -0.02 0.12 0.44 -0.75 4.49 4.28 3daqB1 SER 139 HB2 -0.01 0.05 0.09 -0.04 3.95 4.04 3daqB1 SER 139 HB3 -0.01 0.02 0.08 -0.04 3.93 3.98 3daqB1 ARG 140 H -0.05 0.37 -0.23 -0.55 8.46 8.00 3daqB1 ARG 140 HA -0.04 0.26 1.00 -0.75 4.34 4.80 3daqB1 ARG 140 HB2 -0.12 0.02 0.06 -0.04 1.90 1.82 3daqB1 ARG 140 HB3 -0.12 0.02 0.06 -0.04 1.80 1.72 3daqB1 ARG 140 HG2 -0.04 0.08 -0.04 -0.04 1.67 1.62 3daqB1 ARG 140 HG3 -0.04 -0.11 -0.17 -0.04 1.67 1.31 3daqB1 ARG 140 HD2 -0.04 -0.05 -0.01 -0.04 3.22 3.08 3daqB1 ARG 140 HD3 -0.07 0.04 -0.01 -0.04 3.22 3.14 3daqB1 THR 141 H -0.04 0.13 0.09 -0.55 8.28 7.92 3daqB1 THR 141 HA 0.07 0.20 0.91 -0.75 4.39 4.81 3daqB1 THR 141 HB 0.07 0.25 0.10 -0.04 4.32 4.70 3daqB1 THR 141 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.02 3daqB1 ASN 142 H -0.01 0.45 0.12 -0.55 8.53 8.55 3daqB1 ASN 142 HA -0.00 0.00 0.36 -0.75 4.76 4.37 3daqB1 ASN 142 HB2 0.03 0.04 -0.30 -0.04 2.88 2.61 3daqB1 ASN 142 HB3 0.02 0.00 0.25 -0.04 2.79 3.01 3daqB1 ASN 142 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 3daqB1 ASN 142 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 3daqB1 MET 143 H -0.00 0.10 -0.30 -0.55 8.47 7.73 3daqB1 MET 143 HA 0.00 0.15 0.42 -0.75 4.52 4.34 3daqB1 MET 143 HB2 0.00 -0.03 0.17 -0.04 2.15 2.25 3daqB1 MET 143 HB3 -0.00 0.14 -0.08 -0.04 2.03 2.05 3daqB1 MET 143 HG2 0.01 0.12 -0.15 -0.04 2.63 2.57 3daqB1 MET 143 HG3 0.01 -0.10 -0.35 -0.04 2.56 2.08 3daqB1 MET 143 HE3 -0.01 0.03 -0.07 -0.04 2.10 2.02 3daqB1 THR 144 H 0.02 0.26 0.14 -0.55 8.28 8.16 3daqB1 THR 144 HA 0.00 0.12 0.80 -0.75 4.39 4.55 3daqB1 THR 144 HB -0.03 0.03 -0.23 -0.04 4.32 4.04 3daqB1 THR 144 HG23 0.05 -0.01 -0.21 -0.04 1.22 1.01 3daqB1 ILE 145 H 0.09 0.17 0.04 -0.55 8.25 8.00 3daqB1 ILE 145 HA 0.15 0.14 0.79 -0.75 4.18 4.50 3daqB1 ILE 145 HB 0.21 -0.01 0.08 -0.04 1.89 2.13 3daqB1 ILE 145 HG12 0.30 0.07 -0.10 -0.04 1.49 1.72 3daqB1 ILE 145 HG13 0.16 -0.13 -0.10 -0.04 1.21 1.10 3daqB1 ILE 145 HG23 0.15 0.04 -0.16 -0.04 0.93 0.91 3daqB1 ILE 145 HD13 0.12 0.03 -0.16 -0.04 0.88 0.83 3daqB1 GLU 146 H 0.11 0.14 0.00 -0.55 8.60 8.30 3daqB1 GLU 146 HA 0.18 0.14 0.30 -0.75 4.29 4.16 3daqB1 GLU 146 HB2 0.06 -0.09 0.08 -0.04 2.09 2.10 3daqB1 GLU 146 HB3 0.06 0.06 0.09 -0.04 1.99 2.16 3daqB1 GLU 146 HG2 0.07 -0.01 0.01 -0.04 2.34 2.37 3daqB1 GLU 146 HG3 0.05 0.03 0.04 -0.04 2.34 2.42 3daqB1 PRO 147 HA -0.14 0.11 0.39 -0.51 4.44 4.29 3daqB1 PRO 147 HB2 -0.07 0.04 -0.02 -0.04 2.28 2.19 3daqB1 PRO 147 HB3 -0.18 0.18 -0.24 -0.04 2.02 1.73 3daqB1 PRO 147 HG2 -0.07 0.06 0.04 -0.04 2.03 2.02 3daqB1 PRO 147 HG3 -0.39 0.07 0.06 -0.04 2.03 1.72 3daqB1 PRO 147 HD2 0.04 0.09 0.18 -0.04 3.68 3.95 3daqB1 PRO 147 HD3 0.19 0.11 0.19 -0.04 3.65 4.09 3daqB1 GLU 148 H -0.01 0.10 -0.20 -0.55 8.60 7.94 3daqB1 GLU 148 HA -0.03 0.19 0.46 -0.75 4.29 4.15 3daqB1 GLU 148 HB2 -0.01 0.07 0.02 -0.04 2.09 2.14 3daqB1 GLU 148 HB3 -0.01 0.06 0.06 -0.04 1.99 2.06 3daqB1 GLU 148 HG2 0.02 -0.07 -0.12 -0.04 2.34 2.13 3daqB1 GLU 148 HG3 0.01 0.06 -0.05 -0.04 2.34 2.31 3daqB1 THR 149 H 0.02 0.13 -0.42 -0.55 8.28 7.47 3daqB1 THR 149 HA 0.03 0.09 0.48 -0.75 4.39 4.24 3daqB1 THR 149 HB 0.08 0.07 0.04 -0.04 4.32 4.47 3daqB1 THR 149 HG23 0.11 0.01 -0.04 -0.04 1.22 1.26 3daqB1 VAL 150 H 0.00 0.46 -0.16 -0.55 8.24 8.00 3daqB1 VAL 150 HA -0.03 0.00 0.34 -0.75 4.13 3.68 3daqB1 VAL 150 HB -0.10 0.15 0.05 -0.04 2.12 2.18 3daqB1 VAL 150 HG13 -0.15 0.01 -0.19 -0.04 0.97 0.60 3daqB1 VAL 150 HG23 0.08 0.00 -0.15 -0.04 0.95 0.84 3daqB1 GLU 151 H -0.09 0.40 -0.33 -0.55 8.60 8.03 3daqB1 GLU 151 HA -0.20 0.10 0.28 -0.75 4.29 3.72 3daqB1 GLU 151 HB2 -0.09 0.02 0.08 -0.04 2.09 2.06 3daqB1 GLU 151 HB3 -0.06 0.06 0.13 -0.04 1.99 2.08 3daqB1 GLU 151 HG2 -0.06 -0.05 -0.18 -0.04 2.34 2.01 3daqB1 GLU 151 HG3 -0.09 0.32 0.08 -0.04 2.34 2.61 3daqB1 ILE 152 H -0.04 0.36 -0.15 -0.55 8.25 7.88 3daqB1 ILE 152 HA -0.02 0.05 0.39 -0.75 4.18 3.85 3daqB1 ILE 152 HB 0.02 0.04 0.17 -0.04 1.89 2.08 3daqB1 ILE 152 HG12 0.00 -0.00 0.04 -0.04 1.49 1.49 3daqB1 ILE 152 HG13 -0.01 0.15 0.12 -0.04 1.21 1.43 3daqB1 ILE 152 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 3daqB1 ILE 152 HD13 0.02 -0.05 -0.03 -0.04 0.88 0.78 3daqB1 LEU 153 H -0.02 0.51 -0.21 -0.55 8.37 8.10 3daqB1 LEU 153 HA 0.07 -0.01 0.37 -0.75 4.35 4.03 3daqB1 LEU 153 HB2 -0.02 0.06 0.08 -0.04 1.64 1.72 3daqB1 LEU 153 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.56 3daqB1 LEU 153 HG 0.09 0.05 0.02 -0.04 1.64 1.75 3daqB1 LEU 153 HD13 0.11 -0.05 -0.16 -0.04 0.93 0.79 3daqB1 LEU 153 HD23 0.16 -0.01 -0.02 -0.04 0.89 0.97 3daqB1 SER 154 H -0.21 0.54 -0.21 -0.55 8.46 8.04 3daqB1 SER 154 HA -0.05 0.10 0.33 -0.75 4.49 4.11 3daqB1 SER 154 HB2 -0.61 -0.04 0.04 -0.04 3.95 3.30 3daqB1 SER 154 HB3 -1.10 -0.05 0.03 -0.04 3.93 2.77 3daqB1 GLN 155 H -0.03 0.28 -0.51 -0.55 8.47 7.66 3daqB1 GLN 155 HA -0.01 0.06 0.45 -0.75 4.36 4.10 3daqB1 GLN 155 HB2 0.01 0.08 0.04 -0.04 2.15 2.23 3daqB1 GLN 155 HB3 -0.02 -0.10 0.08 -0.04 2.02 1.95 3daqB1 GLN 155 HG2 -0.04 0.25 0.11 -0.04 2.40 2.67 3daqB1 GLN 155 HG3 -0.02 -0.13 0.02 -0.04 2.39 2.22 3daqB1 GLN 155 HE21 -0.06 -0.06 -0.03 -0.04 6.97 6.78 3daqB1 GLN 155 HE22 -0.08 0.19 0.01 -0.04 7.69 7.77 3daqB1 HIS 156 H 0.14 0.38 -0.23 -0.55 8.41 8.16 3daqB1 HIS 156 HA 0.02 0.04 0.60 -0.75 4.63 4.54 3daqB1 HIS 156 HB2 0.06 -0.02 0.17 -0.04 3.26 3.43 3daqB1 HIS 156 HB3 0.08 -0.00 0.15 -0.04 3.20 3.39 3daqB1 HIS 156 HD2 0.08 -0.04 0.04 -0.04 6.97 7.00 3daqB1 HIS 156 HE1 0.41 0.10 -0.21 -0.04 7.75 8.00 3daqB1 PRO 157 HA -0.10 0.17 0.28 -0.51 4.44 4.27 3daqB1 PRO 157 HB2 -0.61 0.04 -0.04 -0.04 2.28 1.63 3daqB1 PRO 157 HB3 -0.25 0.02 0.11 -0.04 2.02 1.86 3daqB1 PRO 157 HG2 -0.42 -0.01 0.05 -0.04 2.03 1.60 3daqB1 PRO 157 HG3 -0.29 0.02 0.08 -0.04 2.03 1.79 3daqB1 PRO 157 HD2 -0.99 -0.01 0.23 -0.04 3.68 2.87 3daqB1 PRO 157 HD3 -0.27 0.19 0.25 -0.04 3.65 3.78 3daqB1 TYR 158 H 0.58 -0.01 -0.35 -0.55 8.29 7.96 3daqB1 TYR 158 HA 0.11 0.26 0.76 -0.75 4.56 4.93 3daqB1 TYR 158 HB2 0.21 -0.08 -0.05 -0.04 3.06 3.10 3daqB1 TYR 158 HB3 0.09 0.18 -0.00 -0.04 2.98 3.20 3daqB1 TYR 158 HD2 0.20 -0.01 -0.22 -0.04 7.15 7.07 3daqB1 TYR 158 HE2 0.05 0.03 -0.11 -0.04 6.85 6.79 3daqB1 ILE 159 H 0.28 0.43 -0.24 -0.55 8.25 8.17 3daqB1 ILE 159 HA 0.11 0.03 0.95 -0.75 4.18 4.52 3daqB1 ILE 159 HB 0.17 0.32 0.18 -0.04 1.89 2.51 3daqB1 ILE 159 HG12 -0.03 -0.02 -0.10 -0.04 1.49 1.30 3daqB1 ILE 159 HG13 -0.14 -0.10 -0.12 -0.04 1.21 0.81 3daqB1 ILE 159 HG23 0.16 -0.06 -0.16 -0.04 0.93 0.83 3daqB1 ILE 159 HD13 -0.07 -0.01 -0.09 -0.04 0.88 0.67 3daqB1 VAL 160 H 0.06 0.50 0.39 -0.55 8.24 8.64 3daqB1 VAL 160 HA 0.16 0.38 0.88 -0.75 4.13 4.79 3daqB1 VAL 160 HB 0.04 0.06 0.12 -0.04 2.12 2.30 3daqB1 VAL 160 HG13 0.10 0.04 -0.26 -0.04 0.97 0.81 3daqB1 VAL 160 HG23 0.04 -0.03 -0.12 -0.04 0.95 0.79 3daqB1 ALA 161 H -0.21 0.26 0.32 -0.55 8.40 8.23 3daqB1 ALA 161 HA -1.23 0.23 0.69 -0.75 4.34 3.27 3daqB1 ALA 161 HB3 -0.15 -0.00 -0.11 -0.04 1.41 1.11 3daqB1 LEU 162 H -0.39 0.69 0.30 -0.55 8.37 8.42 3daqB1 LEU 162 HA 0.04 0.17 0.80 -0.75 4.35 4.61 3daqB1 LEU 162 HB2 0.31 0.07 -0.12 -0.04 1.64 1.86 3daqB1 LEU 162 HB3 0.14 0.04 0.08 -0.04 1.64 1.85 3daqB1 LEU 162 HG 0.18 -0.11 -0.59 -0.04 1.64 1.08 3daqB1 LEU 162 HD13 0.16 0.01 -0.23 -0.04 0.93 0.84 3daqB1 LEU 162 HD23 0.28 -0.01 -0.12 -0.04 0.89 1.00 3daqB1 LYS 163 H 0.11 0.92 0.20 -0.55 8.42 9.09 3daqB1 LYS 163 HA 0.12 0.22 0.77 -0.75 4.32 4.68 3daqB1 LYS 163 HB2 -0.01 0.05 -0.03 -0.04 1.87 1.84 3daqB1 LYS 163 HB3 0.04 -0.05 0.18 -0.04 1.79 1.92 3daqB1 LYS 163 HG2 0.03 -0.12 -0.34 -0.04 1.46 0.99 3daqB1 LYS 163 HG3 -0.04 0.08 -0.22 -0.04 1.46 1.24 3daqB1 LYS 163 HD2 -0.35 0.04 -0.13 -0.04 1.69 1.21 3daqB1 LYS 163 HD3 -1.22 -0.05 -0.11 -0.04 1.68 0.26 3daqB1 LYS 163 HE2 -0.09 -0.06 -0.04 -0.04 2.99 2.76 3daqB1 LYS 163 HE3 -0.14 0.14 -0.00 -0.04 2.99 2.95 3daqB1 ASP 164 H 0.06 0.90 0.16 -0.55 8.40 8.98 3daqB1 ASP 164 HA 0.13 0.09 0.64 -0.75 4.63 4.74 3daqB1 ASP 164 HB2 0.24 0.10 -0.08 -0.04 2.71 2.94 3daqB1 ASP 164 HB3 0.17 0.11 0.09 -0.04 2.70 3.04 3daqB1 ALA 165 H 0.08 0.77 0.32 -0.55 8.40 9.03 3daqB1 ALA 165 HA -0.01 -0.02 0.83 -0.75 4.34 4.39 3daqB1 ALA 165 HB3 0.10 0.04 0.16 -0.04 1.41 1.67 3daqB1 THR 166 H -0.08 0.10 -0.25 -0.55 8.28 7.50 3daqB1 THR 166 HA -0.13 0.11 0.48 -0.75 4.39 4.10 3daqB1 THR 166 HB -0.28 0.04 0.03 -0.04 4.32 4.07 3daqB1 THR 166 HG23 -0.77 0.01 0.01 -0.04 1.22 0.43 3daqB1 ASN 167 H -0.09 0.06 -0.29 -0.55 8.53 7.66 3daqB1 ASN 167 HA -0.13 -0.01 0.21 -0.75 4.76 4.08 3daqB1 ASN 167 HB2 -0.01 -0.02 -0.16 -0.04 2.88 2.65 3daqB1 ASN 167 HB3 -0.00 0.19 0.13 -0.04 2.79 3.07 3daqB1 ASN 167 HD21 0.08 0.01 0.00 -0.04 7.03 7.08 3daqB1 ASN 167 HD22 0.04 0.06 0.02 -0.04 7.74 7.82 3daqB1 ASP 168 H -0.15 0.08 -0.31 -0.55 8.40 7.48 3daqB1 ASP 168 HA 0.03 0.21 0.80 -0.75 4.63 4.91 3daqB1 ASP 168 HB2 -0.03 0.25 -0.17 -0.04 2.71 2.72 3daqB1 ASP 168 HB3 -0.03 -0.08 0.05 -0.04 2.70 2.60 3daqB1 PHE 169 H 0.23 0.29 0.10 -0.55 8.34 8.40 3daqB1 PHE 169 HA 0.07 0.10 0.53 -0.75 4.62 4.56 3daqB1 PHE 169 HB2 0.03 0.04 0.09 -0.04 3.15 3.27 3daqB1 PHE 169 HB3 0.01 0.11 0.05 -0.04 3.06 3.18 3daqB1 PHE 169 HD2 -0.00 0.06 -0.05 -0.04 7.28 7.24 3daqB1 PHE 169 HE2 0.00 0.05 -0.16 -0.04 7.38 7.23 3daqB1 PHE 169 HZ 0.14 0.05 -0.04 -0.04 7.32 7.43 3daqB1 GLU 170 H 0.14 0.08 -0.08 -0.55 8.60 8.19 3daqB1 GLU 170 HA 0.08 0.19 0.63 -0.75 4.29 4.44 3daqB1 GLU 170 HB2 0.08 0.06 0.08 -0.04 2.09 2.27 3daqB1 GLU 170 HB3 0.09 -0.06 0.06 -0.04 1.99 2.03 3daqB1 GLU 170 HG2 0.05 0.04 -0.03 -0.04 2.34 2.36 3daqB1 GLU 170 HG3 0.06 -0.02 -0.23 -0.04 2.34 2.11 3daqB1 TYR 171 H 0.18 0.04 -0.26 -0.55 8.29 7.69 3daqB1 TYR 171 HA 0.01 0.07 0.43 -0.75 4.56 4.31 3daqB1 TYR 171 HB2 0.00 -0.02 0.07 -0.04 3.06 3.07 3daqB1 TYR 171 HB3 -0.02 0.20 0.12 -0.04 2.98 3.23 3daqB1 TYR 171 HD2 0.01 0.01 -0.09 -0.04 7.15 7.04 3daqB1 TYR 171 HE2 0.04 0.05 -0.04 -0.04 6.85 6.87 3daqB1 LEU 172 H 0.10 0.31 -0.20 -0.55 8.37 8.03 3daqB1 LEU 172 HA -0.03 0.02 0.34 -0.75 4.35 3.93 3daqB1 LEU 172 HB2 -0.08 -0.09 0.07 -0.04 1.64 1.50 3daqB1 LEU 172 HB3 0.03 0.10 0.14 -0.04 1.64 1.88 3daqB1 LEU 172 HG -0.08 0.11 -0.22 -0.04 1.64 1.42 3daqB1 LEU 172 HD13 -0.17 -0.01 -0.01 -0.04 0.93 0.70 3daqB1 LEU 172 HD23 -0.31 0.00 -0.05 -0.04 0.89 0.49 3daqB1 GLU 173 H 0.03 0.38 -0.23 -0.55 8.60 8.23 3daqB1 GLU 173 HA -0.02 0.10 0.43 -0.75 4.29 4.04 3daqB1 GLU 173 HB2 0.02 0.02 0.19 -0.04 2.09 2.28 3daqB1 GLU 173 HB3 -0.00 0.00 0.05 -0.04 1.99 2.00 3daqB1 GLU 173 HG2 0.07 0.13 0.12 -0.04 2.34 2.62 3daqB1 GLU 173 HG3 0.03 -0.04 0.04 -0.04 2.34 2.33 3daqB1 GLU 174 H -0.05 0.47 -0.18 -0.55 8.60 8.28 3daqB1 GLU 174 HA -0.06 0.06 0.43 -0.75 4.29 3.98 3daqB1 GLU 174 HB2 -0.13 0.03 0.15 -0.04 2.09 2.10 3daqB1 GLU 174 HB3 -0.09 -0.08 0.01 -0.04 1.99 1.79 3daqB1 GLU 174 HG2 -0.01 0.15 0.03 -0.04 2.34 2.47 3daqB1 GLU 174 HG3 -0.00 -0.10 -0.03 -0.04 2.34 2.17 3daqB1 VAL 175 H -0.23 0.54 -0.14 -0.55 8.24 7.85 3daqB1 VAL 175 HA -0.18 0.02 0.54 -0.75 4.13 3.76 3daqB1 VAL 175 HB -0.19 0.09 0.13 -0.04 2.12 2.11 3daqB1 VAL 175 HG13 -0.04 -0.00 -0.20 -0.04 0.97 0.69 3daqB1 VAL 175 HG23 -0.60 -0.02 -0.01 -0.04 0.95 0.28 3daqB1 LYS 176 H -0.08 0.65 -0.01 -0.55 8.42 8.42 3daqB1 LYS 176 HA -0.03 0.00 0.33 -0.75 4.32 3.87 3daqB1 LYS 176 HB2 -0.04 0.04 0.19 -0.04 1.87 2.03 3daqB1 LYS 176 HB3 -0.03 -0.00 0.01 -0.04 1.79 1.73 3daqB1 LYS 176 HG2 -0.03 -0.00 0.04 -0.04 1.46 1.43 3daqB1 LYS 176 HG3 -0.05 -0.04 0.06 -0.04 1.46 1.39 3daqB1 LYS 176 HD2 -0.08 0.05 -0.01 -0.04 1.69 1.61 3daqB1 LYS 176 HD3 -0.04 -0.13 -0.12 -0.04 1.68 1.34 3daqB1 LYS 176 HE2 -0.02 -0.05 0.02 -0.04 2.99 2.89 3daqB1 LYS 176 HE3 -0.03 0.02 0.06 -0.04 2.99 2.99 3daqB1 LYS 177 H -0.05 0.37 -0.33 -0.55 8.42 7.86 3daqB1 LYS 177 HA -0.03 0.09 0.45 -0.75 4.32 4.08 3daqB1 LYS 177 HB2 -0.03 -0.05 0.13 -0.04 1.87 1.88 3daqB1 LYS 177 HB3 -0.03 -0.02 0.10 -0.04 1.79 1.81 3daqB1 LYS 177 HG2 -0.05 0.11 0.12 -0.04 1.46 1.61 3daqB1 LYS 177 HG3 -0.04 0.00 -0.14 -0.04 1.46 1.24 3daqB1 LYS 177 HD2 -0.03 -0.09 -0.01 -0.04 1.69 1.53 3daqB1 LYS 177 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 3daqB1 ARG 178 H -0.07 0.41 -0.54 -0.55 8.46 7.70 3daqB1 ARG 178 HA -0.05 0.14 0.86 -0.75 4.34 4.53 3daqB1 ARG 178 HB2 -0.10 0.10 0.07 -0.04 1.90 1.94 3daqB1 ARG 178 HB3 -0.09 -0.11 0.05 -0.04 1.80 1.62 3daqB1 ARG 178 HG2 -0.05 -0.03 -0.05 -0.04 1.67 1.50 3daqB1 ARG 178 HG3 -0.06 0.04 -0.18 -0.04 1.67 1.43 3daqB1 ARG 178 HD2 -0.08 0.04 -0.19 -0.04 3.22 2.94 3daqB1 ARG 178 HD3 -0.07 -0.03 -0.22 -0.04 3.22 2.86 3daqB1 ILE 179 H -0.06 0.31 -0.00 -0.55 8.25 7.95 3daqB1 ILE 179 HA -0.11 0.22 0.93 -0.75 4.18 4.47 3daqB1 ILE 179 HB -0.12 -0.00 -0.02 -0.04 1.89 1.71 3daqB1 ILE 179 HG12 0.02 -0.11 -0.24 -0.04 1.49 1.12 3daqB1 ILE 179 HG13 -0.03 0.15 -0.09 -0.04 1.21 1.20 3daqB1 ILE 179 HG23 -0.38 -0.01 -0.26 -0.04 0.93 0.24 3daqB1 ILE 179 HD13 0.13 0.01 -0.41 -0.04 0.88 0.57 3daqB1 ASP 180 H -0.00 0.24 0.08 -0.55 8.40 8.17 3daqB1 ASP 180 HA 0.01 0.18 0.89 -0.75 4.63 4.96 3daqB1 ASP 180 HB2 0.00 0.09 0.03 -0.04 2.71 2.79 3daqB1 ASP 180 HB3 0.03 0.04 0.17 -0.04 2.70 2.89 3daqB1 THR 181 H 0.04 0.24 0.14 -0.55 8.28 8.15 3daqB1 THR 181 HA 0.10 0.00 0.32 -0.75 4.39 4.05 3daqB1 THR 181 HB 0.03 0.00 0.15 -0.04 4.32 4.46 3daqB1 THR 181 HG23 0.04 0.01 -0.04 -0.04 1.22 1.19 3daqB1 ASN 182 H 0.05 0.03 -0.32 -0.55 8.53 7.74 3daqB1 ASN 182 HA -0.01 0.12 0.44 -0.75 4.76 4.56 3daqB1 ASN 182 HB2 -0.00 -0.03 0.01 -0.04 2.88 2.82 3daqB1 ASN 182 HB3 -0.05 0.08 0.02 -0.04 2.79 2.80 3daqB1 ASN 182 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 3daqB1 ASN 182 HD22 -0.00 0.01 0.00 -0.04 7.74 7.71 3daqB1 SER 183 H 0.08 0.20 -0.21 -0.55 8.46 7.98 3daqB1 SER 183 HA -0.00 0.26 0.85 -0.75 4.49 4.85 3daqB1 SER 183 HB2 0.05 0.09 0.09 -0.04 3.95 4.14 3daqB1 SER 183 HB3 0.01 -0.04 -0.07 -0.04 3.93 3.79 3daqB1 PHE 184 H 0.21 0.23 -0.07 -0.55 8.34 8.16 3daqB1 PHE 184 HA 0.02 0.42 0.85 -0.75 4.62 5.17 3daqB1 PHE 184 HB2 0.00 0.07 -0.13 -0.04 3.15 3.05 3daqB1 PHE 184 HB3 -0.01 -0.14 -0.02 -0.04 3.06 2.85 3daqB1 PHE 184 HD2 -0.02 0.12 -0.21 -0.04 7.28 7.14 3daqB1 PHE 184 HE2 -0.02 -0.07 -0.30 -0.04 7.38 6.96 3daqB1 PHE 184 HZ -0.03 -0.11 -0.31 -0.04 7.32 6.83 3daqB1 ALA 185 H -0.42 0.58 0.29 -0.55 8.40 8.30 3daqB1 ALA 185 HA -0.48 0.15 0.57 -0.75 4.34 3.83 3daqB1 ALA 185 HB3 -0.90 -0.00 0.03 -0.04 1.41 0.49 3daqB1 LEU 186 H -0.41 0.23 0.23 -0.55 8.37 7.87 3daqB1 LEU 186 HA -0.16 0.19 0.97 -0.75 4.35 4.59 3daqB1 LEU 186 HB2 -0.01 -0.00 0.22 -0.04 1.64 1.80 3daqB1 LEU 186 HB3 0.15 -0.08 0.02 -0.04 1.64 1.69 3daqB1 LEU 186 HG 0.01 0.13 -0.19 -0.04 1.64 1.55 3daqB1 LEU 186 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 3daqB1 LEU 186 HD23 0.18 0.01 -0.17 -0.04 0.89 0.87 3daqB1 TYR 187 H -0.06 0.78 0.29 -0.55 8.29 8.75 3daqB1 TYR 187 HA 0.00 0.19 0.76 -0.75 4.56 4.76 3daqB1 TYR 187 HB2 -0.05 -0.06 -0.05 -0.04 3.06 2.87 3daqB1 TYR 187 HB3 -0.01 -0.05 -0.34 -0.04 2.98 2.54 3daqB1 TYR 187 HD2 -0.18 -0.08 -0.41 -0.04 7.15 6.44 3daqB1 TYR 187 HE2 -0.60 0.13 -0.25 -0.04 6.85 6.09 3daqB1 SER 188 H -0.19 0.64 0.33 -0.55 8.46 8.69 3daqB1 SER 188 HA -0.69 0.14 0.64 -0.75 4.49 3.82 3daqB1 SER 188 HB2 -1.24 0.07 0.11 -0.04 3.95 2.85 3daqB1 SER 188 HB3 -0.25 0.03 0.11 -0.04 3.93 3.77 3daqB1 GLY 189 H -0.13 0.56 0.13 -0.55 8.43 8.44 3daqB1 GLY 189 HA2 -0.02 0.28 0.75 -0.51 4.01 4.51 3daqB1 GLY 189 HA3 0.03 -0.01 0.15 -0.51 4.01 3.67 3daqB1 ASN 190 H -0.08 0.15 -0.14 -0.55 8.53 7.91 3daqB1 ASN 190 HA 0.02 0.19 0.85 -0.75 4.76 5.07 3daqB1 ASN 190 HB2 -0.01 0.07 -0.07 -0.04 2.88 2.83 3daqB1 ASN 190 HB3 -0.01 -0.06 0.14 -0.04 2.79 2.83 3daqB1 ASN 190 HD21 0.03 0.08 -0.00 -0.04 7.03 7.10 3daqB1 ASN 190 HD22 0.01 0.05 -0.04 -0.04 7.74 7.73 3daqB1 ASP 191 H 0.05 0.21 0.06 -0.55 8.40 8.18 3daqB1 ASP 191 HA 0.28 0.09 0.30 -0.75 4.63 4.56 3daqB1 ASP 191 HB2 0.02 0.04 0.10 -0.04 2.71 2.84 3daqB1 ASP 191 HB3 0.05 0.11 -0.03 -0.04 2.70 2.79 3daqB1 ASP 192 H 0.11 0.06 -0.33 -0.55 8.40 7.69 3daqB1 ASP 192 HA 0.33 0.12 0.31 -0.75 4.63 4.63 3daqB1 ASP 192 HB2 0.09 -0.04 -0.01 -0.04 2.71 2.71 3daqB1 ASP 192 HB3 0.12 0.07 -0.03 -0.04 2.70 2.82 3daqB1 ASN 193 H 0.06 0.39 -0.34 -0.55 8.53 8.10 3daqB1 ASN 193 HA 0.01 0.22 0.64 -0.75 4.76 4.88 3daqB1 ASN 193 HB2 0.48 -0.01 0.10 -0.04 2.88 3.41 3daqB1 ASN 193 HB3 0.17 0.02 -0.03 -0.04 2.79 2.91 3daqB1 ASN 193 HD21 -0.12 -0.06 0.05 -0.04 7.03 6.87 3daqB1 ASN 193 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.69 3daqB1 VAL 194 H -0.10 0.39 -0.28 -0.55 8.24 7.70 3daqB1 VAL 194 HA -0.31 0.01 0.04 -0.75 4.13 3.12 3daqB1 VAL 194 HB -1.07 0.05 -0.06 -0.04 2.12 1.00 3daqB1 VAL 194 HG13 -0.04 0.01 -0.05 -0.04 0.97 0.85 3daqB1 VAL 194 HG23 -0.17 0.06 -0.02 -0.04 0.95 0.79 3daqB1 VAL 195 H -0.45 0.16 -0.19 -0.55 8.24 7.20 3daqB1 VAL 195 HA -0.15 0.12 0.37 -0.75 4.13 3.71 3daqB1 VAL 195 HB -0.31 -0.02 0.06 -0.04 2.12 1.81 3daqB1 VAL 195 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.71 3daqB1 VAL 195 HG23 -0.37 0.02 -0.02 -0.04 0.95 0.53 3daqB1 GLU 196 H -0.17 0.13 -0.12 -0.55 8.60 7.89 3daqB1 GLU 196 HA -0.15 0.11 0.51 -0.75 4.29 4.00 3daqB1 GLU 196 HB2 -0.31 -0.00 0.08 -0.04 2.09 1.82 3daqB1 GLU 196 HB3 -0.37 0.04 0.08 -0.04 1.99 1.70 3daqB1 GLU 196 HG2 -0.98 0.00 -0.16 -0.04 2.34 1.16 3daqB1 GLU 196 HG3 -0.42 0.04 0.04 -0.04 2.34 1.95 3daqB1 TYR 197 H 0.17 0.51 -0.11 -0.55 8.29 8.31 3daqB1 TYR 197 HA 0.38 0.02 0.35 -0.75 4.56 4.55 3daqB1 TYR 197 HB2 0.09 0.02 -0.04 -0.04 3.06 3.09 3daqB1 TYR 197 HB3 -0.06 0.08 -0.03 -0.04 2.98 2.93 3daqB1 TYR 197 HD2 0.03 0.01 -0.06 -0.04 7.15 7.10 3daqB1 TYR 197 HE2 -0.06 0.03 -0.15 -0.04 6.85 6.62 3daqB1 TYR 198 H -0.03 0.63 -0.17 -0.55 8.29 8.17 3daqB1 TYR 198 HA 0.14 0.10 0.49 -0.75 4.56 4.53 3daqB1 TYR 198 HB2 0.02 0.05 0.12 -0.04 3.06 3.21 3daqB1 TYR 198 HB3 -0.01 0.06 0.01 -0.04 2.98 3.00 3daqB1 TYR 198 HD2 0.15 -0.00 -0.16 -0.04 7.15 7.10 3daqB1 TYR 198 HE2 0.08 -0.06 -0.22 -0.04 6.85 6.61 3daqB1 GLN 199 H 0.06 0.40 -0.08 -0.55 8.47 8.30 3daqB1 GLN 199 HA 0.02 0.09 0.43 -0.75 4.36 4.14 3daqB1 GLN 199 HB2 -0.02 -0.01 0.16 -0.04 2.15 2.24 3daqB1 GLN 199 HB3 -0.05 -0.00 0.16 -0.04 2.02 2.08 3daqB1 GLN 199 HG2 -0.04 0.00 -0.12 -0.04 2.40 2.20 3daqB1 GLN 199 HG3 -0.02 0.04 0.10 -0.04 2.39 2.47 3daqB1 GLN 199 HE21 -0.06 -0.06 -0.01 -0.04 6.97 6.80 3daqB1 GLN 199 HE22 -0.09 -0.01 0.00 -0.04 7.69 7.56 3daqB1 ARG 200 H 0.01 0.40 -0.36 -0.55 8.46 7.95 3daqB1 ARG 200 HA -0.03 0.11 0.55 -0.75 4.34 4.22 3daqB1 ARG 200 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 3daqB1 ARG 200 HB3 -0.01 -0.06 0.14 -0.04 1.80 1.82 3daqB1 ARG 200 HG2 -0.05 0.01 -0.01 -0.04 1.67 1.58 3daqB1 ARG 200 HG3 -0.11 0.04 -0.00 -0.04 1.67 1.56 3daqB1 ARG 200 HD2 -0.15 -0.07 -0.09 -0.04 3.22 2.88 3daqB1 ARG 200 HD3 0.12 -0.03 -0.00 -0.04 3.22 3.27 3daqB1 GLY 201 H 0.03 0.39 -0.49 -0.55 8.43 7.81 3daqB1 GLY 201 HA2 0.01 0.09 0.26 -0.51 4.01 3.86 3daqB1 GLY 201 HA3 -0.02 0.05 0.39 -0.51 4.01 3.92 3daqB1 GLY 202 H 0.04 0.42 0.13 -0.55 8.43 8.47 3daqB1 GLY 202 HA2 0.02 0.04 0.66 -0.51 4.01 4.21 3daqB1 GLY 202 HA3 0.27 -0.10 0.31 -0.51 4.01 3.98 3daqB1 GLN 203 H -0.05 0.63 0.40 -0.55 8.47 8.90 3daqB1 GLN 203 HA -0.01 0.22 0.64 -0.75 4.36 4.46 3daqB1 GLN 203 HB2 -0.72 -0.10 0.08 -0.04 2.15 1.37 3daqB1 GLN 203 HB3 -0.44 0.07 0.14 -0.04 2.02 1.75 3daqB1 GLN 203 HG2 -1.06 0.03 0.07 -0.04 2.40 1.40 3daqB1 GLN 203 HG3 -0.30 0.06 0.05 -0.04 2.39 2.17 3daqB1 GLN 203 HE21 -0.04 0.33 0.08 -0.04 6.97 7.31 3daqB1 GLN 203 HE22 -0.02 -0.01 -0.12 -0.04 7.69 7.50 3daqB1 GLY 204 H 0.26 0.18 0.07 -0.55 8.43 8.39 3daqB1 GLY 204 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.79 3daqB1 GLY 204 HA3 0.03 0.30 0.74 -0.51 4.01 4.57 3daqB1 VAL 205 H 0.19 0.78 0.28 -0.55 8.24 8.94 3daqB1 VAL 205 HA 0.11 0.12 0.80 -0.75 4.13 4.41 3daqB1 VAL 205 HB 0.20 0.00 -0.28 -0.04 2.12 1.99 3daqB1 VAL 205 HG13 0.27 0.01 -0.19 -0.04 0.97 1.01 3daqB1 VAL 205 HG23 0.17 -0.03 -0.36 -0.04 0.95 0.68 3daqB1 ILE 206 H 0.04 0.68 0.12 -0.55 8.25 8.54 3daqB1 ILE 206 HA -0.04 0.23 0.70 -0.75 4.18 4.31 3daqB1 ILE 206 HB -0.08 -0.03 0.03 -0.04 1.89 1.77 3daqB1 ILE 206 HG12 -0.10 0.05 -0.19 -0.04 1.49 1.20 3daqB1 ILE 206 HG13 -0.03 -0.04 -0.45 -0.04 1.21 0.65 3daqB1 ILE 206 HG23 -0.15 -0.02 -0.30 -0.04 0.93 0.42 3daqB1 ILE 206 HD13 -0.09 0.00 -0.22 -0.04 0.88 0.54 3daqB1 SER 207 H -0.02 0.75 0.15 -0.55 8.46 8.80 3daqB1 SER 207 HA 0.02 0.05 0.43 -0.75 4.49 4.23 3daqB1 SER 207 HB2 0.29 0.05 -0.19 -0.04 3.95 4.05 3daqB1 SER 207 HB3 0.08 0.25 0.01 -0.04 3.93 4.24 3daqB1 VAL 208 H -0.05 0.11 0.17 -0.55 8.24 7.92 3daqB1 VAL 208 HA -0.05 0.26 0.74 -0.75 4.13 4.32 3daqB1 VAL 208 HB -0.06 -0.07 0.18 -0.04 2.12 2.12 3daqB1 VAL 208 HG13 -0.04 0.03 -0.08 -0.04 0.97 0.84 3daqB1 VAL 208 HG23 -0.02 0.03 0.04 -0.04 0.95 0.96 3daqB1 ILE 209 H -0.22 0.05 0.05 -0.55 8.25 7.58 3daqB1 ILE 209 HA -0.12 0.15 0.27 -0.75 4.18 3.72 3daqB1 ILE 209 HB -0.26 -0.03 0.07 -0.04 1.89 1.63 3daqB1 ILE 209 HG12 -0.28 0.07 -0.05 -0.04 1.49 1.19 3daqB1 ILE 209 HG13 -0.20 -0.02 0.02 -0.04 1.21 0.97 3daqB1 ILE 209 HG23 -0.88 0.01 -0.13 -0.04 0.93 -0.12 3daqB1 ILE 209 HD13 -0.10 0.02 -0.04 -0.04 0.88 0.71 3daqB1 ALA 210 H -0.20 -0.02 -0.57 -0.55 8.40 7.06 3daqB1 ALA 210 HA -0.01 0.05 0.08 -0.75 4.34 3.70 3daqB1 ALA 210 HB3 0.05 0.04 -0.11 -0.04 1.41 1.35 3daqB1 ASN 211 H -0.01 0.41 -0.54 -0.55 8.53 7.84 3daqB1 ASN 211 HA 0.11 0.08 0.50 -0.75 4.76 4.69 3daqB1 ASN 211 HB2 0.04 0.07 0.05 -0.04 2.88 2.99 3daqB1 ASN 211 HB3 0.16 -0.00 -0.05 -0.04 2.79 2.86 3daqB1 ASN 211 HD21 -0.01 0.51 0.04 -0.04 7.03 7.53 3daqB1 ASN 211 HD22 -0.01 0.24 0.20 -0.04 7.74 8.13 3daqB1 VAL 212 H 0.09 0.31 -0.23 -0.55 8.24 7.86 3daqB1 VAL 212 HA 0.32 0.29 0.94 -0.75 4.13 4.94 3daqB1 VAL 212 HB 0.02 0.04 -0.01 -0.04 2.12 2.13 3daqB1 VAL 212 HG13 -0.04 -0.03 -0.33 -0.04 0.97 0.54 3daqB1 VAL 212 HG23 0.05 -0.02 -0.05 -0.04 0.95 0.90 3daqB1 ILE 213 H 0.10 0.31 0.07 -0.55 8.25 8.19 3daqB1 ILE 213 HA 0.27 0.28 0.78 -0.75 4.18 4.75 3daqB1 ILE 213 HB 0.19 -0.11 0.13 -0.04 1.89 2.05 3daqB1 ILE 213 HG12 -0.09 0.04 -0.04 -0.04 1.49 1.36 3daqB1 ILE 213 HG13 -0.06 -0.07 -0.12 -0.04 1.21 0.93 3daqB1 ILE 213 HG23 0.22 0.03 -0.15 -0.04 0.93 0.99 3daqB1 ILE 213 HD13 -0.32 -0.01 -0.06 -0.04 0.88 0.45 3daqB1 PRO 214 HA 0.08 -0.11 0.39 -0.51 4.44 4.29 3daqB1 PRO 214 HB2 -0.12 0.23 -0.08 -0.04 2.28 2.27 3daqB1 PRO 214 HB3 -0.06 0.10 0.08 -0.04 2.02 2.09 3daqB1 PRO 214 HG2 -0.37 0.01 0.02 -0.04 2.03 1.65 3daqB1 PRO 214 HG3 -0.41 0.11 -0.11 -0.04 2.03 1.57 3daqB1 PRO 214 HD2 0.23 0.25 -0.41 -0.04 3.68 3.71 3daqB1 PRO 214 HD3 0.23 0.16 -0.48 -0.04 3.65 3.52 3daqB1 LYS 215 H 0.01 0.14 -0.14 -0.55 8.42 7.87 3daqB1 LYS 215 HA 0.02 0.32 0.37 -0.75 4.32 4.27 3daqB1 LYS 215 HB2 -0.02 0.07 0.12 -0.04 1.87 2.00 3daqB1 LYS 215 HB3 0.07 -0.08 0.06 -0.04 1.79 1.80 3daqB1 LYS 215 HG2 0.05 -0.07 -0.15 -0.04 1.46 1.25 3daqB1 LYS 215 HG3 0.01 0.07 0.01 -0.04 1.46 1.51 3daqB1 LYS 215 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 3daqB1 LYS 215 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.62 3daqB1 GLU 216 H 0.17 0.11 -0.21 -0.55 8.60 8.12 3daqB1 GLU 216 HA 0.15 0.10 0.36 -0.75 4.29 4.15 3daqB1 GLU 216 HB2 0.30 0.02 0.04 -0.04 2.09 2.41 3daqB1 GLU 216 HB3 0.35 -0.00 -0.02 -0.04 1.99 2.28 3daqB1 GLU 216 HG2 0.31 0.06 -0.01 -0.04 2.34 2.65 3daqB1 GLU 216 HG3 0.15 0.03 -0.02 -0.04 2.34 2.46 3daqB1 PHE 217 H 0.28 0.53 -0.21 -0.55 8.34 8.39 3daqB1 PHE 217 HA 0.13 0.02 0.48 -0.75 4.62 4.50 3daqB1 PHE 217 HB2 0.06 0.15 0.01 -0.04 3.15 3.33 3daqB1 PHE 217 HB3 0.07 0.06 -0.01 -0.04 3.06 3.13 3daqB1 PHE 217 HD2 0.08 0.07 -0.10 -0.04 7.28 7.29 3daqB1 PHE 217 HE2 0.15 -0.01 -0.08 -0.04 7.38 7.40 3daqB1 PHE 217 HZ 0.13 0.07 0.05 -0.04 7.32 7.54 3daqB1 GLN 218 H 0.17 0.74 -0.02 -0.55 8.47 8.81 3daqB1 GLN 218 HA 0.08 -0.11 0.58 -0.75 4.36 4.16 3daqB1 GLN 218 HB2 0.05 0.01 0.15 -0.04 2.15 2.32 3daqB1 GLN 218 HB3 0.06 0.20 0.15 -0.04 2.02 2.39 3daqB1 GLN 218 HG2 0.02 0.32 0.09 -0.04 2.40 2.79 3daqB1 GLN 218 HG3 0.06 -0.08 -0.15 -0.04 2.39 2.18 3daqB1 GLN 218 HE21 0.08 0.01 0.07 -0.04 6.97 7.08 3daqB1 GLN 218 HE22 0.09 0.05 0.03 -0.04 7.69 7.82 3daqB1 ALA 219 H 0.10 0.57 -0.24 -0.55 8.40 8.28 3daqB1 ALA 219 HA 0.06 0.04 0.40 -0.75 4.34 4.09 3daqB1 ALA 219 HB3 0.08 0.06 0.08 -0.04 1.41 1.59 3daqB1 LEU 220 H 0.09 0.36 -0.45 -0.55 8.37 7.82 3daqB1 LEU 220 HA 0.09 0.00 0.44 -0.75 4.35 4.13 3daqB1 LEU 220 HB2 0.06 0.00 0.15 -0.04 1.64 1.81 3daqB1 LEU 220 HB3 0.05 0.00 0.05 -0.04 1.64 1.70 3daqB1 LEU 220 HG 0.15 -0.07 -0.07 -0.04 1.64 1.62 3daqB1 LEU 220 HD13 0.19 -0.01 -0.08 -0.04 0.93 0.98 3daqB1 LEU 220 HD23 0.20 -0.04 -0.03 -0.04 0.89 0.98 3daqB1 TYR 221 H 0.13 0.35 -0.10 -0.55 8.29 8.12 3daqB1 TYR 221 HA -0.30 0.01 0.39 -0.75 4.56 3.91 3daqB1 TYR 221 HB2 -0.26 -0.09 0.11 -0.04 3.06 2.78 3daqB1 TYR 221 HB3 -0.12 0.17 0.19 -0.04 2.98 3.18 3daqB1 TYR 221 HD2 -1.02 -0.00 -0.14 -0.04 7.15 5.95 3daqB1 TYR 221 HE2 -0.23 0.08 -0.15 -0.04 6.85 6.50 3daqB1 ASP 222 H 0.09 0.59 -0.04 -0.55 8.40 8.50 3daqB1 ASP 222 HA -0.05 0.06 0.43 -0.75 4.63 4.32 3daqB1 ASP 222 HB2 0.04 0.03 0.10 -0.04 2.71 2.85 3daqB1 ASP 222 HB3 0.02 -0.00 -0.01 -0.04 2.70 2.67 3daqB1 ALA 223 H -0.00 0.52 -0.29 -0.55 8.40 8.08 3daqB1 ALA 223 HA -0.01 0.03 0.38 -0.75 4.34 3.99 3daqB1 ALA 223 HB3 0.02 0.01 0.08 -0.04 1.41 1.47 3daqB1 GLN 224 H -0.07 0.47 -0.08 -0.55 8.47 8.24 3daqB1 GLN 224 HA -0.04 0.30 0.51 -0.75 4.36 4.37 3daqB1 GLN 224 HB2 -0.03 -0.02 0.07 -0.04 2.15 2.13 3daqB1 GLN 224 HB3 0.02 -0.12 0.12 -0.04 2.02 1.99 3daqB1 GLN 224 HG2 0.10 -0.16 0.01 -0.04 2.40 2.30 3daqB1 GLN 224 HG3 -0.28 0.20 0.21 -0.04 2.39 2.48 3daqB1 GLN 224 HE21 -0.74 0.02 -0.05 -0.04 6.97 6.16 3daqB1 GLN 224 HE22 -1.49 0.06 0.08 -0.04 7.69 6.30 3daqB1 GLN 225 H -0.30 0.50 -0.22 -0.55 8.47 7.90 3daqB1 GLN 225 HA -0.21 0.03 0.48 -0.75 4.36 3.91 3daqB1 GLN 225 HB2 -0.26 0.06 0.19 -0.04 2.15 2.11 3daqB1 GLN 225 HB3 -0.13 -0.03 -0.01 -0.04 2.02 1.82 3daqB1 SER 226 H -0.08 0.42 -0.27 -0.55 8.46 7.99 3daqB1 SER 226 HA -0.04 0.08 0.59 -0.75 4.49 4.37 3daqB1 SER 226 HB2 -0.02 -0.08 0.15 -0.04 3.95 3.96 3daqB1 SER 226 HB3 -0.03 0.04 0.11 -0.04 3.93 4.02 3daqB1 GLY 227 H -0.06 0.33 -0.52 -0.55 8.43 7.63 3daqB1 GLY 227 HA2 -0.03 0.05 0.24 -0.51 4.01 3.76 3daqB1 GLY 227 HA3 -0.02 0.08 0.61 -0.51 4.01 4.17 3daqB1 LEU 228 H -0.02 0.48 -0.00 -0.55 8.37 8.28 3daqB1 LEU 228 HA -0.00 0.02 0.56 -0.75 4.35 4.17 3daqB1 LEU 228 HB2 -0.00 -0.07 -0.20 -0.04 1.64 1.33 3daqB1 LEU 228 HB3 0.01 0.02 -0.06 -0.04 1.64 1.57 3daqB1 LEU 228 HG -0.01 0.11 -0.03 -0.04 1.64 1.67 3daqB1 LEU 228 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 3daqB1 LEU 228 HD23 -0.00 0.00 -0.08 -0.04 0.89 0.77 3daqB1 ASP 229 H 0.00 0.16 0.15 -0.55 8.40 8.16 3daqB1 ASP 229 HA 0.01 0.08 0.82 -0.75 4.63 4.79 3daqB1 ILE 230 H 0.03 0.17 0.13 -0.55 8.25 8.03 3daqB1 ILE 230 HA 0.06 0.23 0.76 -0.75 4.18 4.48 3daqB1 ILE 230 HB 0.11 -0.08 0.12 -0.04 1.89 2.00 3daqB1 ILE 230 HG12 0.05 0.13 0.06 -0.04 1.49 1.69 3daqB1 ILE 230 HG13 0.04 -0.09 -0.09 -0.04 1.21 1.03 3daqB1 ILE 230 HG23 0.04 0.13 -0.17 -0.04 0.93 0.89 3daqB1 ILE 230 HD13 0.14 0.04 -0.05 -0.04 0.88 0.98 3daqB1 GLN 231 H 0.04 0.14 -0.04 -0.55 8.47 8.06 3daqB1 GLN 231 HA 0.08 0.07 0.43 -0.75 4.36 4.18 3daqB1 GLN 231 HB2 0.03 0.01 0.11 -0.04 2.15 2.25 3daqB1 GLN 231 HB3 0.05 0.07 -0.01 -0.04 2.02 2.09 3daqB1 GLN 231 HG2 -0.00 0.07 0.02 -0.04 2.40 2.45 3daqB1 GLN 231 HG3 -0.02 -0.03 0.03 -0.04 2.39 2.34 3daqB1 GLN 231 HE21 -0.02 0.08 0.02 -0.04 6.97 7.01 3daqB1 GLN 231 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.62 3daqB1 ASP 232 H 0.06 0.13 -0.12 -0.55 8.40 7.93 3daqB1 ASP 232 HA 0.08 0.10 0.47 -0.75 4.63 4.52 3daqB1 ASP 232 HB2 0.05 0.02 0.05 -0.04 2.71 2.78 3daqB1 ASP 232 HB3 0.04 0.09 -0.03 -0.04 2.70 2.76 3daqB1 GLN 233 H 0.09 0.04 -0.27 -0.55 8.47 7.78 3daqB1 GLN 233 HA 0.08 0.12 0.43 -0.75 4.36 4.24 3daqB1 GLN 233 HB2 0.07 0.02 0.09 -0.04 2.15 2.29 3daqB1 GLN 233 HB3 0.12 0.03 0.05 -0.04 2.02 2.18 3daqB1 GLN 233 HG2 0.12 -0.02 -0.09 -0.04 2.40 2.37 3daqB1 GLN 233 HG3 0.08 0.04 0.03 -0.04 2.39 2.49 3daqB1 GLN 233 HE21 0.06 0.11 -0.25 -0.04 6.97 6.86 3daqB1 GLN 233 HE22 0.10 0.01 -0.15 -0.04 7.69 7.60 3daqB1 PHE 234 H 0.25 0.47 -0.29 -0.55 8.34 8.21 3daqB1 PHE 234 HA 0.11 0.02 0.50 -0.75 4.62 4.50 3daqB1 PHE 234 HB2 0.05 0.00 0.10 -0.04 3.15 3.26 3daqB1 PHE 234 HB3 0.05 0.16 0.15 -0.04 3.06 3.37 3daqB1 PHE 234 HD2 0.07 0.07 -0.07 -0.04 7.28 7.30 3daqB1 PHE 234 HE2 0.14 0.04 -0.01 -0.04 7.38 7.51 3daqB1 PHE 234 HZ 0.08 -0.02 0.03 -0.04 7.32 7.36 3daqB1 LYS 235 H 0.14 0.34 -0.33 -0.55 8.42 8.02 3daqB1 LYS 235 HA 0.07 -0.07 0.23 -0.75 4.32 3.80 3daqB1 LYS 235 HB2 0.07 0.31 0.21 -0.04 1.87 2.41 3daqB1 LYS 235 HB3 0.05 -0.04 -0.01 -0.04 1.79 1.74 3daqB1 LYS 235 HG2 0.10 -0.08 0.05 -0.04 1.46 1.49 3daqB1 LYS 235 HG3 0.12 0.15 0.12 -0.04 1.46 1.81 3daqB1 PRO 236 HA 0.06 0.03 0.52 -0.51 4.44 4.54 3daqB1 PRO 236 HB2 0.33 0.05 -0.04 -0.04 2.28 2.58 3daqB1 PRO 236 HB3 0.08 0.05 0.08 -0.04 2.02 2.19 3daqB1 PRO 236 HG2 0.17 0.10 0.02 -0.04 2.03 2.27 3daqB1 PRO 236 HG3 0.05 0.08 0.03 -0.04 2.03 2.15 3daqB1 PRO 236 HD2 0.06 0.18 -0.35 -0.04 3.68 3.54 3daqB1 PRO 236 HD3 0.05 0.13 0.10 -0.04 3.65 3.88 3daqB1 ILE 237 H -0.05 0.34 -0.23 -0.55 8.25 7.76 3daqB1 ILE 237 HA -0.42 0.03 0.57 -0.75 4.18 3.61 3daqB1 ILE 237 HB -0.40 0.16 0.18 -0.04 1.89 1.78 3daqB1 ILE 237 HG12 -0.17 -0.05 -0.03 -0.04 1.49 1.20 3daqB1 ILE 237 HG13 0.21 0.08 0.01 -0.04 1.21 1.47 3daqB1 ILE 237 HG23 -0.03 -0.04 -0.12 -0.04 0.93 0.70 3daqB1 ILE 237 HD13 0.29 -0.01 -0.10 -0.04 0.88 1.02 3daqB1 GLY 238 H -0.80 0.77 -0.01 -0.55 8.43 7.84 3daqB1 GLY 238 HA2 -0.26 -0.08 0.42 -0.51 4.01 3.58 3daqB1 GLY 238 HA3 -0.23 0.09 0.28 -0.51 4.01 3.64 3daqB1 THR 239 H -0.09 0.48 -0.22 -0.55 8.28 7.91 3daqB1 THR 239 HA -0.01 0.00 0.43 -0.75 4.39 4.06 3daqB1 THR 239 HB 0.02 0.18 0.15 -0.04 4.32 4.62 3daqB1 THR 239 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.12 3daqB1 LEU 240 H -0.11 0.46 -0.16 -0.55 8.37 8.01 3daqB1 LEU 240 HA -0.04 0.04 0.48 -0.75 4.35 4.08 3daqB1 LEU 240 HB2 -0.20 0.10 0.12 -0.04 1.64 1.63 3daqB1 LEU 240 HB3 -0.31 0.10 0.19 -0.04 1.64 1.57 3daqB1 LEU 240 HG -0.13 -0.10 -0.18 -0.04 1.64 1.18 3daqB1 LEU 240 HD13 0.03 0.01 -0.13 -0.04 0.93 0.80 3daqB1 LEU 240 HD23 -0.30 0.00 -0.02 -0.04 0.89 0.53 3daqB1 LEU 241 H -0.13 0.69 -0.08 -0.55 8.37 8.29 3daqB1 LEU 241 HA -0.06 -0.06 0.39 -0.75 4.35 3.87 3daqB1 LEU 241 HB2 -0.01 0.16 0.13 -0.04 1.64 1.88 3daqB1 LEU 241 HB3 0.02 -0.11 -0.02 -0.04 1.64 1.49 3daqB1 LEU 241 HG -0.14 0.19 -0.03 -0.04 1.64 1.62 3daqB1 LEU 241 HD13 0.16 -0.04 -0.23 -0.04 0.93 0.77 3daqB1 LEU 241 HD23 -0.11 -0.05 -0.03 -0.04 0.89 0.66 3daqB1 SER 242 H -0.02 0.65 -0.17 -0.55 8.46 8.37 3daqB1 SER 242 HA 0.01 -0.03 0.46 -0.75 4.49 4.18 3daqB1 SER 242 HB2 0.00 0.19 0.17 -0.04 3.95 4.28 3daqB1 SER 242 HB3 0.01 -0.04 0.02 -0.04 3.93 3.87 3daqB1 ALA 243 H -0.02 0.47 -0.21 -0.55 8.40 8.10 3daqB1 ALA 243 HA -0.00 0.02 0.43 -0.75 4.34 4.03 3daqB1 ALA 243 HB3 -0.01 0.03 0.12 -0.04 1.41 1.52 3daqB1 LEU 244 H -0.03 0.49 -0.19 -0.55 8.37 8.09 3daqB1 LEU 244 HA -0.02 -0.01 0.40 -0.75 4.35 3.96 3daqB1 LEU 244 HB2 -0.05 0.10 0.08 -0.04 1.64 1.73 3daqB1 LEU 244 HB3 -0.03 0.10 0.09 -0.04 1.64 1.76 3daqB1 LEU 244 HG -0.03 -0.05 0.06 -0.04 1.64 1.58 3daqB1 LEU 244 HD13 -0.05 -0.01 -0.13 -0.04 0.93 0.71 3daqB1 LEU 244 HD23 -0.06 -0.03 -0.04 -0.04 0.89 0.72 3daqB1 SER 245 H -0.00 0.45 -0.55 -0.55 8.46 7.81 3daqB1 SER 245 HA 0.00 -0.01 0.37 -0.75 4.49 4.10 3daqB1 SER 245 HB2 0.01 -0.10 0.13 -0.04 3.95 3.95 3daqB1 SER 245 HB3 0.01 0.00 0.11 -0.04 3.93 4.02 3daqB1 VAL 246 H -0.00 0.30 -0.61 -0.55 8.24 7.38 3daqB1 VAL 246 HA 0.00 0.03 0.31 -0.75 4.13 3.72 3daqB1 VAL 246 HB -0.00 0.13 0.13 -0.04 2.12 2.33 3daqB1 VAL 246 HG13 0.00 -0.00 -0.05 -0.04 0.97 0.88 3daqB1 VAL 246 HG23 0.01 -0.04 0.01 -0.04 0.95 0.89 3daqB1 ASP 247 H 0.01 0.28 -0.23 -0.55 8.40 7.91 3daqB1 ASP 247 HA 0.01 0.16 0.46 -0.75 4.63 4.50 3daqB1 ASP 247 HB2 0.02 0.00 -0.29 -0.04 2.71 2.40 3daqB1 ASP 247 HB3 0.02 -0.03 -0.08 -0.04 2.70 2.57 3daqB1 ILE 248 H 0.01 0.14 0.13 -0.55 8.25 7.97 3daqB1 ILE 248 HA 0.00 0.00 0.45 -0.75 4.18 3.88 3daqB1 ILE 248 HB 0.00 0.00 0.15 -0.04 1.89 2.00 3daqB1 ILE 248 HG12 -0.00 0.03 0.05 -0.04 1.49 1.52 3daqB1 ILE 248 HG13 -0.00 -0.04 0.08 -0.04 1.21 1.21 3daqB1 ILE 248 HG23 -0.00 0.07 -0.09 -0.04 0.93 0.87 3daqB1 ILE 248 HD13 -0.01 0.01 0.04 -0.04 0.88 0.88 3daqB1 ASN 249 H 0.01 0.15 0.23 -0.55 8.53 8.37 3daqB1 ASN 249 HA 0.01 -0.05 0.50 -0.75 4.76 4.47 3daqB1 ASN 249 HB2 0.00 0.04 0.16 -0.04 2.88 3.03 3daqB1 ASN 249 HB3 0.01 0.00 0.12 -0.04 2.79 2.88 3daqB1 ASN 249 HD21 0.01 -0.04 -0.12 -0.04 7.03 6.83 3daqB1 ASN 249 HD22 0.02 -0.00 -0.16 -0.04 7.74 7.55 3daqB1 PRO 250 HA 0.02 -0.10 0.33 -0.51 4.44 4.18 3daqB1 PRO 250 HB2 0.03 0.01 0.20 -0.04 2.28 2.48 3daqB1 PRO 250 HB3 0.02 -0.00 0.17 -0.04 2.02 2.16 3daqB1 PRO 250 HG2 0.05 0.02 -0.01 -0.04 2.03 2.05 3daqB1 PRO 250 HG3 0.03 0.12 0.08 -0.04 2.03 2.22 3daqB1 PRO 250 HD2 0.02 0.10 0.23 -0.04 3.68 3.99 3daqB1 PRO 250 HD3 0.02 0.16 0.21 -0.04 3.65 4.01 3daqB1 ILE 251 H 0.03 0.63 0.19 -0.55 8.25 8.56 3daqB1 ILE 251 HA 0.10 0.05 0.32 -0.75 4.18 3.90 3daqB1 ILE 251 HB 0.04 0.04 0.05 -0.04 1.89 1.97 3daqB1 ILE 251 HG12 0.02 0.09 0.05 -0.04 1.49 1.61 3daqB1 ILE 251 HG13 0.02 -0.00 0.04 -0.04 1.21 1.24 3daqB1 ILE 251 HG23 0.06 -0.02 -0.14 -0.04 0.93 0.79 3daqB1 ILE 251 HD13 0.00 -0.04 0.08 -0.04 0.88 0.88 3daqB1 PRO 252 HA 0.02 0.10 0.56 -0.51 4.44 4.60 3daqB1 PRO 252 HB2 -0.01 -0.00 0.06 -0.04 2.28 2.28 3daqB1 PRO 252 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 3daqB1 PRO 252 HG2 0.01 0.40 0.04 -0.04 2.03 2.44 3daqB1 PRO 252 HG3 0.02 -0.05 -0.09 -0.04 2.03 1.87 3daqB1 PRO 252 HD2 0.02 -0.05 -0.19 -0.04 3.68 3.41 3daqB1 PRO 252 HD3 0.03 0.16 -0.31 -0.04 3.65 3.48 3daqB1 ILE 253 H -0.00 0.09 -0.17 -0.55 8.25 7.61 3daqB1 ILE 253 HA -0.06 0.07 0.27 -0.75 4.18 3.70 3daqB1 ILE 253 HB -0.03 -0.06 0.06 -0.04 1.89 1.82 3daqB1 ILE 253 HG12 -0.02 0.09 -0.03 -0.04 1.49 1.49 3daqB1 ILE 253 HG13 -0.03 0.00 -0.07 -0.04 1.21 1.07 3daqB1 ILE 253 HG23 -0.00 0.01 0.01 -0.04 0.93 0.90 3daqB1 ILE 253 HD13 -0.05 -0.02 -0.04 -0.04 0.88 0.73 3daqB1 LYS 254 H 0.03 0.48 -0.32 -0.55 8.42 8.05 3daqB1 LYS 254 HA -0.03 0.00 0.44 -0.75 4.32 3.98 3daqB1 LYS 254 HB2 0.27 0.11 0.01 -0.04 1.87 2.22 3daqB1 LYS 254 HB3 0.19 0.01 0.07 -0.04 1.79 2.02 3daqB1 LYS 254 HG2 0.03 -0.07 0.02 -0.04 1.46 1.39 3daqB1 LYS 254 HG3 0.07 0.16 0.09 -0.04 1.46 1.74 3daqB1 LYS 254 HD2 0.07 -0.03 0.03 -0.04 1.69 1.72 3daqB1 LYS 254 HD3 0.15 -0.01 -0.03 -0.04 1.68 1.75 3daqB1 LYS 254 HE2 0.07 -0.05 0.09 -0.04 2.99 3.06 3daqB1 LYS 254 HE3 -0.03 -0.08 0.05 -0.04 2.99 2.88 3daqB1 ALA 255 H -0.28 0.43 -0.32 -0.55 8.40 7.68 3daqB1 ALA 255 HA -1.44 0.02 0.54 -0.75 4.34 2.71 3daqB1 ALA 255 HB3 -0.48 0.03 0.12 -0.04 1.41 1.03 3daqB1 LEU 256 H -0.21 0.37 -0.30 -0.55 8.37 7.69 3daqB1 LEU 256 HA -0.19 0.13 0.70 -0.75 4.35 4.24 3daqB1 LEU 256 HB2 -0.13 0.08 0.11 -0.04 1.64 1.66 3daqB1 LEU 256 HB3 -0.27 0.01 -0.01 -0.04 1.64 1.33 3daqB1 LEU 256 HG -0.14 0.03 -0.10 -0.04 1.64 1.39 3daqB1 LEU 256 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 3daqB1 LEU 256 HD23 -0.17 0.03 -0.22 -0.04 0.89 0.49 3daqB1 THR 257 H -0.12 0.44 0.11 -0.55 8.28 8.17 3daqB1 THR 257 HA -0.07 0.10 0.41 -0.75 4.39 4.08 3daqB1 THR 257 HB -0.16 0.05 -0.01 -0.04 4.32 4.16 3daqB1 THR 257 HG23 -0.09 0.02 -0.07 -0.04 1.22 1.05 3daqB1 SER 258 H -0.10 0.39 -0.25 -0.55 8.46 7.96 3daqB1 SER 258 HA -0.05 0.26 0.20 -0.75 4.49 4.14 3daqB1 SER 258 HB2 0.02 -0.11 -0.19 -0.04 3.95 3.63 3daqB1 SER 258 HB3 0.04 0.08 -0.37 -0.04 3.93 3.64 3daqB1 TYR 259 H -0.06 0.19 -0.49 -0.55 8.29 7.38 3daqB1 TYR 259 HA -0.15 -0.01 0.40 -0.75 4.56 4.04 3daqB1 TYR 259 HB2 -0.22 0.23 0.26 -0.04 3.06 3.29 3daqB1 TYR 259 HB3 -0.30 0.13 0.16 -0.04 2.98 2.92 3daqB1 TYR 259 HD2 -0.21 -0.01 0.04 -0.04 7.15 6.93 3daqB1 TYR 259 HE2 0.07 -0.01 0.01 -0.04 6.85 6.87 3daqB1 LEU 260 H -0.23 0.39 -0.38 -0.55 8.37 7.60 3daqB1 LEU 260 HA -0.42 0.07 0.58 -0.75 4.35 3.83 3daqB1 LEU 260 HB2 -0.30 0.08 0.16 -0.04 1.64 1.54 3daqB1 LEU 260 HB3 -0.65 -0.04 0.14 -0.04 1.64 1.05 3daqB1 LEU 260 HG -0.26 -0.02 0.05 -0.04 1.64 1.37 3daqB1 LEU 260 HD13 -0.52 0.03 -0.08 -0.04 0.93 0.32 3daqB1 LEU 260 HD23 -0.18 -0.00 0.06 -0.04 0.89 0.74 3daqB1 GLY 261 H -0.32 0.45 -0.58 -0.55 8.43 7.43 3daqB1 GLY 261 HA2 -0.25 0.02 0.24 -0.51 4.01 3.51 3daqB1 GLY 261 HA3 -0.44 0.07 0.57 -0.51 4.01 3.71 3daqB1 PHE 262 H -0.36 0.52 -0.06 -0.55 8.34 7.89 3daqB1 PHE 262 HA -0.11 0.02 0.77 -0.75 4.62 4.56 3daqB1 PHE 262 HB2 -0.34 -0.03 0.02 -0.04 3.15 2.76 3daqB1 PHE 262 HB3 -0.23 -0.07 -0.05 -0.04 3.06 2.67 3daqB1 PHE 262 HD2 -0.30 -0.04 -0.03 -0.04 7.28 6.88 3daqB1 PHE 262 HE2 -0.38 -0.02 -0.16 -0.04 7.38 6.78 3daqB1 PHE 262 HZ -0.42 0.00 -0.05 -0.04 7.32 6.82 3daqB1 GLY 263 H 0.03 0.13 0.02 -0.55 8.43 8.07 3daqB1 GLY 263 HA2 0.04 -0.07 0.23 -0.51 4.01 3.69 3daqB1 GLY 263 HA3 0.04 -0.01 0.42 -0.51 4.01 3.95 3daqB1 ASN 264 H 0.08 0.53 0.33 -0.55 8.53 8.92 3daqB1 ASN 264 HA 0.05 0.19 0.78 -0.75 4.76 5.03 3daqB1 ASN 264 HB2 0.08 -0.02 0.09 -0.04 2.88 2.99 3daqB1 ASN 264 HB3 0.06 -0.02 0.05 -0.04 2.79 2.84 3daqB1 ASN 264 HD21 0.02 0.04 0.03 -0.04 7.03 7.08 3daqB1 ASN 264 HD22 0.04 -0.16 0.07 -0.04 7.74 7.65 3daqB1 TYR 265 H 0.16 0.14 0.06 -0.55 8.29 8.11 3daqB1 TYR 265 HA 0.01 0.20 0.60 -0.75 4.56 4.62 3daqB1 TYR 265 HB2 -0.01 0.06 0.09 -0.04 3.06 3.16 3daqB1 TYR 265 HB3 -0.00 -0.04 0.21 -0.04 2.98 3.10 3daqB1 TYR 265 HD2 -0.01 0.06 -0.10 -0.04 7.15 7.05 3daqB1 TYR 265 HE2 -0.02 0.05 -0.06 -0.04 6.85 6.79 3daqB1 GLU 266 H 0.19 0.54 0.12 -0.55 8.60 8.90 3daqB1 GLU 266 HA -0.09 0.12 0.86 -0.75 4.29 4.43 3daqB1 GLU 266 HB2 0.04 -0.05 -0.31 -0.04 2.09 1.74 3daqB1 GLU 266 HB3 0.17 -0.00 -0.07 -0.04 1.99 2.04 3daqB1 GLU 266 HG2 -0.07 0.12 -0.32 -0.04 2.34 2.03 3daqB1 GLU 266 HG3 -0.06 0.04 -0.02 -0.04 2.34 2.26 3daqB1 LEU 267 H -0.08 0.17 0.05 -0.55 8.37 7.97 3daqB1 LEU 267 HA 0.15 0.18 0.73 -0.75 4.35 4.66 3daqB1 LEU 267 HB2 -0.06 -0.10 -0.38 -0.04 1.64 1.06 3daqB1 LEU 267 HB3 0.01 0.08 -0.39 -0.04 1.64 1.29 3daqB1 LEU 267 HG 0.01 0.07 -0.35 -0.04 1.64 1.33 3daqB1 LEU 267 HD13 0.09 0.03 -0.19 -0.04 0.93 0.82 3daqB1 LEU 267 HD23 0.02 0.01 -0.38 -0.04 0.89 0.49 3daqB1 ARG 268 H 0.07 0.15 0.03 -0.55 8.46 8.16 3daqB1 ARG 268 HA -0.16 0.09 0.70 -0.75 4.34 4.22 3daqB1 ARG 268 HB2 -0.39 -0.04 -0.03 -0.04 1.90 1.40 3daqB1 ARG 268 HB3 -0.02 -0.00 0.04 -0.04 1.80 1.78 3daqB1 ARG 268 HG2 -0.08 0.21 -0.06 -0.04 1.67 1.70 3daqB1 ARG 268 HG3 -0.19 -0.08 0.07 -0.04 1.67 1.43 3daqB1 ARG 268 HD2 -0.04 -0.00 -0.09 -0.04 3.22 3.05 3daqB1 ARG 268 HD3 -0.07 0.08 0.05 -0.04 3.22 3.23 3daqB1 LEU 269 H -0.08 0.07 0.15 -0.55 8.37 7.97 3daqB1 LEU 269 HA -0.04 0.18 0.29 -0.75 4.35 4.03 3daqB1 LEU 269 HB2 -0.05 -0.03 0.11 -0.04 1.64 1.63 3daqB1 LEU 269 HB3 -0.04 0.01 -0.03 -0.04 1.64 1.55 3daqB1 LEU 269 HG -0.06 0.00 0.07 -0.04 1.64 1.61 3daqB1 LEU 269 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.85 3daqB1 LEU 269 HD23 -0.04 0.05 -0.08 -0.04 0.89 0.77 3daqB1 PRO 270 HA -0.03 0.03 0.29 -0.51 4.44 4.22 3daqB1 PRO 270 HB2 -0.03 0.00 0.04 -0.04 2.28 2.26 3daqB1 PRO 270 HB3 -0.03 0.02 0.08 -0.04 2.02 2.05 3daqB1 PRO 270 HG2 -0.02 0.00 -0.02 -0.04 2.03 1.95 3daqB1 PRO 270 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 3daqB1 PRO 270 HD2 -0.01 0.09 0.06 -0.04 3.68 3.78 3daqB1 PRO 270 HD3 -0.02 0.11 0.36 -0.04 3.65 4.05 3daqB1 LEU 271 H -0.01 0.36 0.12 -0.55 8.37 8.29 3daqB1 LEU 271 HA -0.01 0.05 0.57 -0.75 4.35 4.20 3daqB1 LEU 271 HB2 0.01 0.08 -0.04 -0.04 1.64 1.64 3daqB1 LEU 271 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 3daqB1 LEU 271 HG 0.00 0.01 0.01 -0.04 1.64 1.62 3daqB1 LEU 271 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.89 3daqB1 LEU 271 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.80 3daqB1 VAL 272 H -0.02 0.21 0.15 -0.55 8.24 8.03 3daqB1 VAL 272 HA -0.07 0.15 0.64 -0.75 4.13 4.09 3daqB1 VAL 272 HB -0.06 0.02 0.05 -0.04 2.12 2.09 3daqB1 VAL 272 HG13 -0.04 0.03 -0.22 -0.04 0.97 0.70 3daqB1 VAL 272 HG23 -0.03 -0.00 -0.09 -0.04 0.95 0.78 3daqB1 SER 273 H -0.17 0.12 0.09 -0.55 8.46 7.95 3daqB1 SER 273 HA -0.29 0.07 0.51 -0.75 4.49 4.03 3daqB1 SER 273 HB2 -1.06 0.05 0.06 -0.04 3.95 2.95 3daqB1 SER 273 HB3 -0.67 -0.02 0.02 -0.04 3.93 3.23 3daqB1 LEU 274 H 0.14 0.12 0.09 -0.55 8.37 8.17 3daqB1 LEU 274 HA 0.03 0.05 0.53 -0.75 4.35 4.20 3daqB1 LEU 274 HB2 0.24 -0.01 0.01 -0.04 1.64 1.85 3daqB1 LEU 274 HB3 0.07 -0.03 -0.01 -0.04 1.64 1.64 3daqB1 LEU 274 HG 0.16 0.02 -0.11 -0.04 1.64 1.66 3daqB1 LEU 274 HD13 0.04 -0.00 -0.14 -0.04 0.93 0.79 3daqB1 LEU 274 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.78 3daqB1 GLU 275 H 0.01 0.09 0.14 -0.55 8.60 8.29 3daqB1 GLU 275 HA -0.00 0.21 0.64 -0.75 4.29 4.38 3daqB1 GLU 275 HB2 0.00 -0.04 0.12 -0.04 2.09 2.13 3daqB1 GLU 275 HB3 -0.00 -0.06 0.15 -0.04 1.99 2.04 3daqB1 GLU 275 HG2 -0.02 0.07 0.05 -0.04 2.34 2.40 3daqB1 GLU 275 HG3 -0.01 0.04 0.06 -0.04 2.34 2.38 3daqB1 ASP 276 H 0.01 0.20 0.15 -0.55 8.40 8.20 3daqB1 ASP 276 HA 0.03 0.13 0.19 -0.75 4.63 4.22 3daqB1 ASP 276 HB2 0.00 -0.03 0.15 -0.04 2.71 2.80 3daqB1 ASP 276 HB3 0.01 0.06 0.01 -0.04 2.70 2.73 3daqB1 THR 277 H 0.00 0.10 -0.10 -0.55 8.28 7.73 3daqB1 THR 277 HA -0.00 0.11 0.40 -0.75 4.39 4.14 3daqB1 THR 277 HB -0.00 0.07 0.00 -0.04 4.32 4.35 3daqB1 THR 277 HG23 -0.00 0.02 0.05 -0.04 1.22 1.24 3daqB1 ASP 278 H 0.01 0.10 -0.24 -0.55 8.40 7.72 3daqB1 ASP 278 HA -0.00 0.09 0.43 -0.75 4.63 4.39 3daqB1 ASP 278 HB2 0.02 0.03 0.09 -0.04 2.71 2.81 3daqB1 ASP 278 HB3 0.01 0.04 -0.00 -0.04 2.70 2.71 3daqB1 THR 279 H 0.02 0.49 -0.20 -0.55 8.28 8.04 3daqB1 THR 279 HA -0.04 0.01 0.44 -0.75 4.39 4.05 3daqB1 THR 279 HB 0.02 0.10 0.08 -0.04 4.32 4.48 3daqB1 THR 279 HG23 -0.08 -0.01 -0.06 -0.04 1.22 1.02 3daqB1 LYS 280 H -0.03 0.57 -0.13 -0.55 8.42 8.28 3daqB1 LYS 280 HA -0.10 0.04 0.42 -0.75 4.32 3.92 3daqB1 VAL 281 H -0.03 0.49 -0.09 -0.55 8.24 8.07 3daqB1 VAL 281 HA -0.02 0.02 0.40 -0.75 4.13 3.77 3daqB1 VAL 281 HB -0.02 0.07 0.18 -0.04 2.12 2.31 3daqB1 VAL 281 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 3daqB1 VAL 281 HG23 -0.01 0.04 0.06 -0.04 0.95 0.99 3daqB1 LEU 282 H -0.05 0.53 -0.20 -0.55 8.37 8.10 3daqB1 LEU 282 HA -0.03 0.02 0.40 -0.75 4.35 3.99 3daqB1 LEU 282 HB2 -0.04 0.04 0.09 -0.04 1.64 1.69 3daqB1 LEU 282 HB3 -0.10 0.09 0.14 -0.04 1.64 1.73 3daqB1 LEU 282 HG -0.09 -0.01 -0.26 -0.04 1.64 1.24 3daqB1 LEU 282 HD13 -0.03 0.01 -0.17 -0.04 0.93 0.70 3daqB1 LEU 282 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.71 3daqB1 ARG 283 H -0.17 0.64 -0.04 -0.55 8.46 8.33 3daqB1 ARG 283 HA -0.20 0.00 0.52 -0.75 4.34 3.91 3daqB1 ARG 283 HB2 -0.38 0.08 0.17 -0.04 1.90 1.72 3daqB1 ARG 283 HB3 -1.04 -0.03 0.05 -0.04 1.80 0.74 3daqB1 ARG 283 HG2 -0.85 -0.00 0.03 -0.04 1.67 0.81 3daqB1 ARG 283 HG3 -0.40 0.02 0.05 -0.04 1.67 1.30 3daqB1 ARG 283 HD2 -0.35 -0.04 -0.08 -0.04 3.22 2.70 3daqB1 ARG 283 HD3 -0.95 -0.02 0.02 -0.04 3.22 2.23 3daqB1 GLU 284 H -0.07 0.63 -0.17 -0.55 8.60 8.44 3daqB1 GLU 284 HA 0.04 0.01 0.49 -0.75 4.29 4.07 3daqB1 GLU 284 HB2 -0.01 0.13 0.17 -0.04 2.09 2.34 3daqB1 GLU 284 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 3daqB1 GLU 284 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 3daqB1 GLU 284 HG3 -0.03 0.10 0.06 -0.04 2.34 2.43 3daqB1 ALA 285 H 0.01 0.49 -0.19 -0.55 8.40 8.17 3daqB1 ALA 285 HA 0.04 0.01 0.52 -0.75 4.34 4.15 3daqB1 ALA 285 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 3daqB1 TYR 286 H 0.15 0.51 -0.11 -0.55 8.29 8.30 3daqB1 TYR 286 HA 0.09 -0.02 0.50 -0.75 4.56 4.38 3daqB1 TYR 286 HB2 0.02 -0.05 0.09 -0.04 3.06 3.08 3daqB1 TYR 286 HB3 0.07 0.16 0.20 -0.04 2.98 3.37 3daqB1 TYR 286 HD2 0.17 -0.01 -0.09 -0.04 7.15 7.18 3daqB1 TYR 286 HE2 0.09 0.04 -0.09 -0.04 6.85 6.85 3daqB1 ASP 287 H 0.21 0.62 -0.07 -0.55 8.40 8.62 3daqB1 ASP 287 HA 0.00 0.01 0.40 -0.75 4.63 4.30 3daqB1 ASP 287 HB2 0.11 0.07 0.19 -0.04 2.71 3.03 3daqB1 ASP 287 HB3 0.08 -0.04 0.02 -0.04 2.70 2.72 3daqB1 THR 288 H 0.04 0.63 -0.18 -0.55 8.28 8.23 3daqB1 THR 288 HA -0.01 -0.00 0.43 -0.75 4.39 4.06 3daqB1 THR 288 HB 0.04 0.10 0.17 -0.04 4.32 4.60 3daqB1 THR 288 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.08 3daqB1 PHE 289 H 0.10 0.55 -0.16 -0.55 8.34 8.28 3daqB1 PHE 289 HA -0.06 -0.01 0.43 -0.75 4.62 4.22 3daqB1 PHE 289 HB2 -0.07 -0.02 0.12 -0.04 3.15 3.15 3daqB1 PHE 289 HB3 -0.17 0.15 0.20 -0.04 3.06 3.19 3daqB1 PHE 289 HD2 -0.13 0.06 -0.15 -0.04 7.28 7.02 3daqB1 PHE 289 HE2 -0.01 -0.05 -0.14 -0.04 7.38 7.14 3daqB1 PHE 289 HZ 0.03 -0.04 -0.07 -0.04 7.32 7.20 3daqB1 LYS 290 H -0.17 0.55 -0.11 -0.55 8.42 8.14 3daqB1 LYS 290 HA -0.36 0.00 0.39 -0.75 4.32 3.60 3daqB1 LYS 290 HB2 -0.20 0.07 0.13 -0.04 1.87 1.83 3daqB1 LYS 290 HB3 -0.13 -0.02 0.02 -0.04 1.79 1.62 3daqB1 LYS 290 HG2 -0.78 0.15 0.05 -0.04 1.46 0.83 3daqB1 LYS 290 HG3 -0.49 -0.02 -0.01 -0.04 1.46 0.89 3daqB1 LYS 290 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 3daqB1 LYS 290 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 3daqB1 LYS 290 HE2 0.09 0.03 0.01 -0.04 2.99 3.07 3daqB1 LYS 290 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 3daqB1 ALA 291 H -0.11 0.64 -0.10 -0.55 8.40 8.28 3daqB1 ALA 291 HA -0.07 0.00 0.43 -0.75 4.34 3.94 3daqB1 ALA 291 HB3 -0.04 0.00 0.10 -0.04 1.41 1.43 3daqB1 GLY 292 H -0.18 0.39 -0.45 -0.55 8.43 7.65 3daqB1 GLY 292 HA2 -0.08 -0.01 0.23 -0.51 4.01 3.63 3daqB1 GLY 292 HA3 -0.13 -0.00 0.28 -0.51 4.01 3.66 3daqB1 GLU 293 H -0.25 0.37 -0.52 -0.55 8.60 7.65 3daqB1 GLU 293 HA -0.15 0.05 0.41 -0.75 4.29 3.85 3daqB1 GLU 293 HB2 -0.17 0.14 0.09 -0.04 2.09 2.11 3daqB1 GLU 293 HB3 -0.13 -0.08 0.06 -0.04 1.99 1.80 3daqB1 GLU 293 HG2 -0.47 -0.08 -0.03 -0.04 2.34 1.73 3daqB1 GLU 293 HG3 -0.60 0.27 0.10 -0.04 2.34 2.06