============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 26 1.000 14.940 15.704 54.804 -99.200 -91.000 HIS 33 0.900 13.800 24.752 39.006 -99.200 -91.000 TYR 40 0.840 1.490 14.563 44.712 -99.200 -91.000 PHE 42 1.000 -3.098 6.261 40.327 -99.200 -91.000 PHE 59 1.000 13.139 11.648 49.169 -99.200 -91.000 TYR 72 0.840 18.828 14.821 37.878 -99.200 -91.000 TYR 73 0.840 16.211 12.177 33.589 -99.200 -91.000 TYR 78 0.840 10.931 25.745 35.771 -99.200 -91.000 TYR 80 0.840 16.163 23.492 25.779 -99.200 -91.000 TYR 81 0.840 10.862 24.371 26.900 -99.200 -91.000 PHE 85 1.000 14.132 28.489 23.631 -99.200 -91.000 TYR 90 0.840 2.306 23.992 32.572 -99.200 -91.000 HIS 93 0.900 1.370 33.488 32.735 -99.200 -91.000 HIS 102 0.900 5.656 3.813 41.443 -99.200 -91.000 HIS 105 0.900 -4.201 -1.609 35.289 -99.200 -91.000 TYR 106 0.840 -5.070 8.814 35.997 -99.200 -91.000 TRP 117 1.040 0.272 18.504 29.444 -99.200 -91.000 TRP6 117 1.020 1.545 19.434 31.206 -99.200 -91.000 TYR 124 0.840 6.416 10.578 33.580 -99.200 -91.000 PHE 132 1.000 7.741 1.696 26.465 -99.200 -91.000 HIS 144 0.900 6.778 13.306 22.941 -99.200 -91.000 HIS 148 0.900 2.380 16.203 23.805 -99.200 -91.000 TYR 159 0.840 -2.186 14.206 20.379 -99.200 -91.000 PHE 170 1.000 6.667 22.890 16.807 -99.200 -91.000 PHE 174 1.000 11.323 23.297 21.458 -99.200 -91.000 TYR 176 0.840 18.617 16.822 18.653 -99.200 -91.000 PHE 177 1.000 15.769 21.852 19.328 -99.200 -91.000 PHE 183 1.000 19.802 14.224 15.109 -99.200 -91.000 TYR 190 0.840 10.862 0.025 22.394 -99.200 -91.000 PHE 208 1.000 13.845 2.831 15.573 -99.200 -91.000 HIS 213 0.900 8.242 13.089 -0.108 -99.200 -91.000 TYR 217 0.840 -0.644 12.641 6.337 -99.200 -91.000 TYR 219 0.840 -3.926 10.900 3.149 -99.200 -91.000 HIS 228 0.900 1.101 9.125 19.333 -99.200 -91.000 TYR 239 0.840 18.823 14.181 10.268 -99.200 -91.000 TYR 254 0.840 11.780 23.404 14.280 -99.200 -91.000 TYR 255 0.840 10.347 29.605 23.194 -99.200 -91.000 TYR 261 0.840 5.931 34.456 13.196 -99.200 -91.000 PHE 268 1.000 2.638 17.570 8.516 -99.200 -91.000 TYR 276 0.840 11.393 32.107 3.929 -99.200 -91.000 TYR 283 0.840 19.284 32.953 13.911 -99.200 -91.000 TYR 292 0.840 9.938 27.768 0.974 -99.200 -91.000 TRP 295 1.040 10.069 22.362 7.230 -99.200 -91.000 TRP6 295 1.020 8.130 21.389 8.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bqbA1 ALA 1 HA 0.02 -0.07 0.24 -0.75 4.34 3.77 1bqbA1 ALA 1 HB3 0.02 -0.01 0.05 -0.04 1.41 1.42 1bqbA1 ALA 2 H 0.02 0.06 0.13 -0.55 8.40 8.06 1bqbA1 ALA 2 HA 0.03 0.18 0.61 -0.75 4.34 4.41 1bqbA1 ALA 2 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 1bqbA1 ALA 3 H 0.05 0.63 0.45 -0.55 8.40 8.99 1bqbA1 ALA 3 HA 0.06 0.11 0.71 -0.75 4.34 4.46 1bqbA1 ALA 3 HB3 0.19 0.00 -0.07 -0.04 1.41 1.49 1bqbA1 THR 4 H 0.01 0.17 0.21 -0.55 8.28 8.13 1bqbA1 THR 4 HA -0.02 0.28 1.16 -0.75 4.39 5.05 1bqbA1 THR 4 HB -0.02 0.04 0.14 -0.04 4.32 4.45 1bqbA1 THR 4 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 1bqbA1 GLY 5 H -0.04 0.55 0.35 -0.55 8.43 8.75 1bqbA1 GLY 5 HA2 -0.08 0.03 0.51 -0.51 4.01 3.96 1bqbA1 GLY 5 HA3 -0.07 0.16 0.42 -0.51 4.01 4.02 1bqbA1 THR 6 H 0.01 0.51 0.37 -0.55 8.28 8.62 1bqbA1 THR 6 HA -0.02 0.25 1.04 -0.75 4.39 4.92 1bqbA1 THR 6 HB -0.02 0.05 0.04 -0.04 4.32 4.35 1bqbA1 THR 6 HG23 -0.02 -0.00 -0.20 -0.04 1.22 0.96 1bqbA1 GLY 7 H -0.04 0.69 0.32 -0.55 8.43 8.85 1bqbA1 GLY 7 HA2 0.06 0.17 0.66 -0.51 4.01 4.38 1bqbA1 GLY 7 HA3 -0.02 0.01 0.26 -0.51 4.01 3.75 1bqbA1 LYS 8 H 0.02 0.48 0.18 -0.55 8.42 8.54 1bqbA1 LYS 8 HA -0.04 0.30 0.97 -0.75 4.32 4.79 1bqbA1 LYS 8 HB2 -0.00 -0.05 0.01 -0.04 1.87 1.79 1bqbA1 LYS 8 HB3 0.01 -0.05 0.11 -0.04 1.79 1.82 1bqbA1 LYS 8 HG2 -0.00 0.02 -0.18 -0.04 1.46 1.26 1bqbA1 LYS 8 HG3 -0.02 0.11 -0.15 -0.04 1.46 1.36 1bqbA1 LYS 8 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 1bqbA1 LYS 8 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1bqbA1 LYS 8 HE2 -0.01 0.14 -0.11 -0.04 2.99 2.96 1bqbA1 LYS 8 HE3 -0.01 -0.09 -0.06 -0.04 2.99 2.79 1bqbA1 GLY 9 H -0.07 0.77 0.15 -0.55 8.43 8.74 1bqbA1 GLY 9 HA2 -0.07 0.16 0.61 -0.51 4.01 4.20 1bqbA1 GLY 9 HA3 -0.08 -0.02 0.29 -0.51 4.01 3.68 1bqbA1 VAL 10 H -0.01 0.16 0.10 -0.55 8.24 7.95 1bqbA1 VAL 10 HA 0.02 0.07 0.33 -0.75 4.13 3.80 1bqbA1 VAL 10 HB 0.05 0.00 0.11 -0.04 2.12 2.24 1bqbA1 VAL 10 HG13 0.04 0.06 -0.04 -0.04 0.97 0.99 1bqbA1 VAL 10 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 1bqbA1 LEU 11 H 0.02 0.02 -0.18 -0.55 8.37 7.68 1bqbA1 LEU 11 HA 0.02 0.22 0.56 -0.75 4.35 4.40 1bqbA1 LEU 11 HB2 0.02 -0.08 0.05 -0.04 1.64 1.59 1bqbA1 LEU 11 HB3 0.02 0.07 0.15 -0.04 1.64 1.84 1bqbA1 LEU 11 HG 0.05 -0.10 0.03 -0.04 1.64 1.58 1bqbA1 LEU 11 HD13 0.04 0.01 0.03 -0.04 0.93 0.96 1bqbA1 LEU 11 HD23 0.04 0.05 -0.09 -0.04 0.89 0.85 1bqbA1 GLY 12 H -0.00 0.40 -0.65 -0.55 8.43 7.63 1bqbA1 GLY 12 HA2 -0.00 0.06 0.25 -0.51 4.01 3.81 1bqbA1 GLY 12 HA3 -0.00 0.16 0.63 -0.51 4.01 4.29 1bqbA1 ASP 13 H -0.02 -0.08 -0.30 -0.55 8.40 7.45 1bqbA1 ASP 13 HA -0.02 0.16 0.51 -0.75 4.63 4.51 1bqbA1 ASP 13 HB2 -0.04 0.10 0.03 -0.04 2.71 2.76 1bqbA1 ASP 13 HB3 -0.02 0.06 -0.00 -0.04 2.70 2.70 1bqbA1 THR 14 H -0.04 0.19 0.19 -0.55 8.28 8.07 1bqbA1 THR 14 HA -0.06 0.29 1.03 -0.75 4.39 4.89 1bqbA1 THR 14 HB -0.03 -0.02 0.09 -0.04 4.32 4.32 1bqbA1 THR 14 HG23 -0.03 -0.00 -0.14 -0.04 1.22 1.00 1bqbA1 LYS 15 H -0.10 0.76 0.36 -0.55 8.42 8.88 1bqbA1 LYS 15 HA -0.12 0.19 0.96 -0.75 4.32 4.60 1bqbA1 LYS 15 HB2 -0.30 -0.05 -0.12 -0.04 1.87 1.36 1bqbA1 LYS 15 HB3 -0.42 0.13 -0.09 -0.04 1.79 1.37 1bqbA1 LYS 15 HG2 -0.49 0.06 -0.14 -0.04 1.46 0.85 1bqbA1 LYS 15 HG3 -0.31 -0.08 -0.46 -0.04 1.46 0.57 1bqbA1 LYS 15 HD2 -0.72 -0.01 -0.23 -0.04 1.69 0.70 1bqbA1 LYS 15 HD3 -2.23 0.05 -0.12 -0.04 1.68 -0.66 1bqbA1 LYS 15 HE2 -0.31 -0.06 -0.18 -0.04 2.99 2.40 1bqbA1 LYS 15 HE3 -0.53 -0.06 -0.14 -0.04 2.99 2.23 1bqbA1 ASP 16 H 0.00 0.18 0.17 -0.55 8.40 8.20 1bqbA1 ASP 16 HA -0.00 0.19 0.78 -0.75 4.63 4.84 1bqbA1 ASP 16 HB2 0.04 -0.04 0.20 -0.04 2.71 2.88 1bqbA1 ASP 16 HB3 0.03 0.06 0.07 -0.04 2.70 2.81 1bqbA1 ILE 17 H -0.00 0.56 0.16 -0.55 8.25 8.42 1bqbA1 ILE 17 HA 0.09 0.23 0.94 -0.75 4.18 4.68 1bqbA1 ILE 17 HB -0.03 0.03 -0.08 -0.04 1.89 1.77 1bqbA1 ILE 17 HG12 -0.04 -0.08 -0.56 -0.04 1.49 0.77 1bqbA1 ILE 17 HG13 -0.07 -0.04 -0.52 -0.04 1.21 0.54 1bqbA1 ILE 17 HG23 0.04 -0.00 -0.38 -0.04 0.93 0.55 1bqbA1 ILE 17 HD13 -0.21 0.02 -0.29 -0.04 0.88 0.36 1bqbA1 ASN 18 H -0.01 0.15 0.11 -0.55 8.53 8.23 1bqbA1 ASN 18 HA -0.03 0.26 0.94 -0.75 4.76 5.18 1bqbA1 ASN 18 HB2 -0.02 -0.06 0.18 -0.04 2.88 2.94 1bqbA1 ASN 18 HB3 -0.02 -0.01 0.14 -0.04 2.79 2.85 1bqbA1 ASN 18 HD21 -0.05 0.05 -0.02 -0.04 7.03 6.97 1bqbA1 ASN 18 HD22 -0.01 -0.04 0.03 -0.04 7.74 7.68 1bqbA1 ILE 19 H -0.02 0.60 0.27 -0.55 8.25 8.56 1bqbA1 ILE 19 HA -0.08 0.15 0.97 -0.75 4.18 4.47 1bqbA1 ILE 19 HB 0.05 0.04 0.12 -0.04 1.89 2.06 1bqbA1 ILE 19 HG12 -0.05 -0.04 -0.50 -0.04 1.49 0.86 1bqbA1 ILE 19 HG13 0.11 0.00 -0.39 -0.04 1.21 0.89 1bqbA1 ILE 19 HG23 -0.36 -0.05 -0.34 -0.04 0.93 0.15 1bqbA1 ILE 19 HD13 -0.21 0.04 -0.20 -0.04 0.88 0.46 1bqbA1 ASN 20 H 0.12 0.40 0.32 -0.55 8.53 8.83 1bqbA1 ASN 20 HA 0.09 0.29 0.89 -0.75 4.76 5.27 1bqbA1 ASN 20 HB2 0.03 0.03 -0.16 -0.04 2.88 2.74 1bqbA1 ASN 20 HB3 0.05 -0.16 0.09 -0.04 2.79 2.73 1bqbA1 ASN 20 HD21 0.02 0.02 -0.12 -0.04 7.03 6.91 1bqbA1 ASN 20 HD22 0.02 -0.14 -0.14 -0.04 7.74 7.44 1bqbA1 SER 21 H 0.09 0.79 0.25 -0.55 8.46 9.04 1bqbA1 SER 21 HA -0.26 0.06 0.72 -0.75 4.49 4.25 1bqbA1 SER 21 HB2 -0.20 -0.02 0.11 -0.04 3.95 3.79 1bqbA1 SER 21 HB3 0.05 -0.07 0.11 -0.04 3.93 3.98 1bqbA1 ILE 22 H -0.25 0.65 0.26 -0.55 8.25 8.36 1bqbA1 ILE 22 HA -0.05 0.21 0.77 -0.75 4.18 4.35 1bqbA1 ILE 22 HB -0.03 -0.12 0.02 -0.04 1.89 1.72 1bqbA1 ILE 22 HG12 -0.06 -0.01 -0.76 -0.04 1.49 0.62 1bqbA1 ILE 22 HG13 -0.08 0.05 -0.78 -0.04 1.21 0.36 1bqbA1 ILE 22 HG23 0.00 0.04 -0.31 -0.04 0.93 0.62 1bqbA1 ILE 22 HD13 0.00 -0.01 -0.27 -0.04 0.88 0.57 1bqbA1 ASP 23 H -0.04 0.13 0.06 -0.55 8.40 8.00 1bqbA1 ASP 23 HA -0.06 0.03 0.39 -0.75 4.63 4.24 1bqbA1 ASP 23 HB2 -0.03 -0.00 0.16 -0.04 2.71 2.80 1bqbA1 ASP 23 HB3 -0.03 0.03 0.05 -0.04 2.70 2.71 1bqbA1 GLY 24 H -0.09 0.16 0.29 -0.55 8.43 8.25 1bqbA1 GLY 24 HA2 -0.07 -0.01 0.39 -0.51 4.01 3.81 1bqbA1 GLY 24 HA3 -0.05 0.01 0.37 -0.51 4.01 3.84 1bqbA1 GLY 25 H -0.21 0.46 -0.27 -0.55 8.43 7.86 1bqbA1 GLY 25 HA2 -0.13 0.16 0.39 -0.51 4.01 3.92 1bqbA1 GLY 25 HA3 -0.06 0.04 0.41 -0.51 4.01 3.89 1bqbA1 PHE 26 H 0.15 0.50 0.30 -0.55 8.34 8.74 1bqbA1 PHE 26 HA 0.09 0.28 0.94 -0.75 4.62 5.17 1bqbA1 PHE 26 HB2 0.24 0.00 -0.12 -0.04 3.15 3.24 1bqbA1 PHE 26 HB3 0.27 -0.00 -0.07 -0.04 3.06 3.22 1bqbA1 PHE 26 HD2 0.05 0.04 -0.47 -0.04 7.28 6.85 1bqbA1 PHE 26 HE2 0.03 0.00 -0.10 -0.04 7.38 7.27 1bqbA1 PHE 26 HZ 0.03 -0.01 -0.05 -0.04 7.32 7.24 1bqbA1 SER 27 H 0.22 0.70 0.36 -0.55 8.46 9.19 1bqbA1 SER 27 HA 0.24 0.25 1.04 -0.75 4.49 5.26 1bqbA1 SER 27 HB2 0.01 -0.01 0.01 -0.04 3.95 3.92 1bqbA1 SER 27 HB3 0.05 -0.02 -0.09 -0.04 3.93 3.83 1bqbA1 LEU 28 H 0.04 0.67 0.25 -0.55 8.37 8.78 1bqbA1 LEU 28 HA -0.44 0.10 0.65 -0.75 4.35 3.91 1bqbA1 LEU 28 HB2 -0.25 -0.00 0.04 -0.04 1.64 1.39 1bqbA1 LEU 28 HB3 -0.09 -0.02 0.32 -0.04 1.64 1.81 1bqbA1 LEU 28 HG -0.15 -0.01 -0.04 -0.04 1.64 1.39 1bqbA1 LEU 28 HD13 -0.59 0.02 -0.08 -0.04 0.93 0.24 1bqbA1 LEU 28 HD23 -0.06 -0.03 -0.21 -0.04 0.89 0.55 1bqbA1 GLU 29 H -0.08 0.39 0.16 -0.55 8.60 8.53 1bqbA1 GLU 29 HA -0.02 0.30 0.95 -0.75 4.29 4.76 1bqbA1 GLU 29 HB2 0.01 -0.02 -0.11 -0.04 2.09 1.93 1bqbA1 GLU 29 HB3 0.02 0.06 -0.11 -0.04 1.99 1.91 1bqbA1 GLU 29 HG2 -0.02 -0.01 -0.05 -0.04 2.34 2.21 1bqbA1 GLU 29 HG3 -0.04 -0.16 -0.60 -0.04 2.34 1.50 1bqbA1 ASP 30 H 0.01 0.59 0.30 -0.55 8.40 8.76 1bqbA1 ASP 30 HA -0.01 0.11 0.67 -0.75 4.63 4.65 1bqbA1 ASP 30 HB2 0.00 0.07 0.08 -0.04 2.71 2.82 1bqbA1 ASP 30 HB3 0.03 -0.04 0.28 -0.04 2.70 2.93 1bqbA1 LEU 31 H -0.00 0.24 0.10 -0.55 8.37 8.16 1bqbA1 LEU 31 HA 0.02 0.23 0.85 -0.75 4.35 4.69 1bqbA1 LEU 31 HB2 0.01 -0.01 0.08 -0.04 1.64 1.68 1bqbA1 LEU 31 HB3 0.01 0.04 0.18 -0.04 1.64 1.82 1bqbA1 LEU 31 HG 0.03 0.03 -0.06 -0.04 1.64 1.59 1bqbA1 LEU 31 HD13 0.02 0.03 -0.51 -0.04 0.93 0.43 1bqbA1 LEU 31 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 1bqbA1 THR 32 H -0.05 0.02 -0.20 -0.55 8.28 7.50 1bqbA1 THR 32 HA -0.12 0.19 0.55 -0.75 4.39 4.25 1bqbA1 THR 32 HB -0.27 0.04 0.10 -0.04 4.32 4.15 1bqbA1 THR 32 HG23 -0.09 -0.02 0.01 -0.04 1.22 1.08 1bqbA1 HIS 33 H -0.01 0.11 -0.35 -0.55 8.41 7.61 1bqbA1 HIS 33 HA -0.11 0.24 0.90 -0.75 4.63 4.90 1bqbA1 HIS 33 HB2 -0.54 0.31 -0.07 -0.04 3.26 2.93 1bqbA1 HIS 33 HB3 -0.60 -0.11 0.07 -0.04 3.20 2.51 1bqbA1 HIS 33 HD2 -0.22 0.04 -0.08 -0.04 6.97 6.66 1bqbA1 HIS 33 HE1 -0.15 -0.04 -0.02 -0.04 7.75 7.50 1bqbA1 GLN 34 H 0.14 0.11 0.06 -0.55 8.47 8.24 1bqbA1 GLN 34 HA 0.07 0.09 0.32 -0.75 4.36 4.08 1bqbA1 GLN 34 HB2 0.12 -0.00 0.08 -0.04 2.15 2.31 1bqbA1 GLN 34 HB3 0.19 -0.10 0.00 -0.04 2.02 2.07 1bqbA1 GLN 34 HG2 0.09 0.10 -0.08 -0.04 2.40 2.46 1bqbA1 GLN 34 HG3 0.07 0.00 0.03 -0.04 2.39 2.45 1bqbA1 GLN 34 HE21 0.06 0.02 -0.16 -0.04 6.97 6.86 1bqbA1 GLN 34 HE22 0.07 0.11 -0.28 -0.04 7.69 7.55 1bqbA1 GLY 35 H 0.25 -0.07 -0.27 -0.55 8.43 7.79 1bqbA1 GLY 35 HA2 0.15 0.33 0.56 -0.51 4.01 4.53 1bqbA1 GLY 35 HA3 0.29 0.01 -0.02 -0.51 4.01 3.79 1bqbA1 LYS 36 H 0.10 0.17 0.04 -0.55 8.42 8.17 1bqbA1 LYS 36 HA 0.05 0.21 0.58 -0.75 4.32 4.41 1bqbA1 LYS 36 HB2 0.06 0.08 0.05 -0.04 1.87 2.02 1bqbA1 LYS 36 HB3 0.08 -0.07 0.10 -0.04 1.79 1.86 1bqbA1 LYS 36 HG2 0.07 -0.09 -0.36 -0.04 1.46 1.03 1bqbA1 LYS 36 HG3 0.05 0.09 -0.14 -0.04 1.46 1.42 1bqbA1 LYS 36 HD2 0.04 0.01 -0.14 -0.04 1.69 1.56 1bqbA1 LYS 36 HD3 0.05 0.03 -0.06 -0.04 1.68 1.66 1bqbA1 LYS 36 HE2 0.07 -0.03 -0.12 -0.04 2.99 2.87 1bqbA1 LYS 36 HE3 0.05 -0.03 -0.17 -0.04 2.99 2.80 1bqbA1 LEU 37 H 0.05 0.49 0.34 -0.55 8.37 8.70 1bqbA1 LEU 37 HA 0.10 0.27 1.01 -0.75 4.35 4.98 1bqbA1 LEU 37 HB2 0.03 -0.13 0.22 -0.04 1.64 1.71 1bqbA1 LEU 37 HB3 0.06 0.01 0.10 -0.04 1.64 1.77 1bqbA1 LEU 37 HG -0.05 0.07 0.07 -0.04 1.64 1.69 1bqbA1 LEU 37 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.76 1bqbA1 LEU 37 HD23 0.05 -0.00 -0.19 -0.04 0.89 0.70 1bqbA1 SER 38 H 0.12 0.61 0.35 -0.55 8.46 9.00 1bqbA1 SER 38 HA 0.03 0.25 1.12 -0.75 4.49 5.14 1bqbA1 SER 38 HB2 0.24 -0.04 0.02 -0.04 3.95 4.13 1bqbA1 SER 38 HB3 0.11 0.00 -0.05 -0.04 3.93 3.95 1bqbA1 ALA 39 H -0.02 0.58 0.35 -0.55 8.40 8.77 1bqbA1 ALA 39 HA 0.14 0.24 1.15 -0.75 4.34 5.12 1bqbA1 ALA 39 HB3 0.01 -0.02 0.12 -0.04 1.41 1.48 1bqbA1 TYR 40 H 0.27 0.77 0.45 -0.55 8.29 9.23 1bqbA1 TYR 40 HA 0.06 0.13 1.00 -0.75 4.56 5.00 1bqbA1 TYR 40 HB2 0.07 -0.01 -0.01 -0.04 3.06 3.06 1bqbA1 TYR 40 HB3 0.09 0.01 -0.19 -0.04 2.98 2.85 1bqbA1 TYR 40 HD2 0.06 -0.01 -0.54 -0.04 7.15 6.62 1bqbA1 TYR 40 HE2 0.04 0.02 -0.17 -0.04 6.85 6.70 1bqbA1 ASN 41 H 0.18 0.84 0.32 -0.55 8.53 9.32 1bqbA1 ASN 41 HA 0.11 0.06 0.86 -0.75 4.76 5.04 1bqbA1 ASN 41 HB2 0.14 0.07 0.15 -0.04 2.88 3.20 1bqbA1 ASN 41 HB3 0.22 0.03 0.02 -0.04 2.79 3.02 1bqbA1 ASN 41 HD21 0.20 0.07 -0.06 -0.04 7.03 7.20 1bqbA1 ASN 41 HD22 0.14 -0.01 -0.00 -0.04 7.74 7.82 1bqbA1 PHE 42 H 0.31 0.65 0.28 -0.55 8.34 9.02 1bqbA1 PHE 42 HA 0.12 0.14 0.76 -0.75 4.62 4.89 1bqbA1 PHE 42 HB2 0.08 -0.08 -0.13 -0.04 3.15 2.98 1bqbA1 PHE 42 HB3 0.12 0.08 -0.30 -0.04 3.06 2.91 1bqbA1 PHE 42 HD2 0.13 0.01 -0.22 -0.04 7.28 7.15 1bqbA1 PHE 42 HE2 0.18 0.12 -0.09 -0.04 7.38 7.55 1bqbA1 PHE 42 HZ 0.12 0.01 0.02 -0.04 7.32 7.44 1bqbA1 ASN 43 H -0.65 0.56 0.16 -0.55 8.53 8.05 1bqbA1 ASN 43 HA -0.04 0.16 1.00 -0.75 4.76 5.13 1bqbA1 ASN 43 HB2 -0.07 0.11 0.02 -0.04 2.88 2.90 1bqbA1 ASN 43 HB3 -0.19 -0.00 0.21 -0.04 2.79 2.77 1bqbA1 ASN 43 HD21 -0.03 0.03 0.02 -0.04 7.03 7.01 1bqbA1 ASN 43 HD22 -0.03 0.09 0.01 -0.04 7.74 7.77 1bqbA1 ASP 44 H 0.04 0.24 0.16 -0.55 8.40 8.30 1bqbA1 ASP 44 HA 0.15 0.14 0.47 -0.75 4.63 4.63 1bqbA1 ASP 44 HB2 0.12 0.01 0.13 -0.04 2.71 2.93 1bqbA1 ASP 44 HB3 0.19 0.06 0.06 -0.04 2.70 2.97 1bqbA1 GLN 45 H -0.02 0.04 -0.11 -0.55 8.47 7.83 1bqbA1 GLN 45 HA -0.01 0.14 0.46 -0.75 4.36 4.19 1bqbA1 GLN 45 HB2 -0.03 -0.07 0.07 -0.04 2.15 2.08 1bqbA1 GLN 45 HB3 -0.02 0.08 -0.05 -0.04 2.02 1.99 1bqbA1 GLN 45 HG2 -0.01 0.03 0.02 -0.04 2.40 2.41 1bqbA1 GLN 45 HG3 -0.01 0.06 0.03 -0.04 2.39 2.43 1bqbA1 GLN 45 HE21 0.04 -0.03 -0.05 -0.04 6.97 6.88 1bqbA1 GLN 45 HE22 0.00 0.10 -0.09 -0.04 7.69 7.65 1bqbA1 THR 46 H -0.10 -0.00 -0.20 -0.55 8.28 7.43 1bqbA1 THR 46 HA -0.05 0.27 0.90 -0.75 4.39 4.76 1bqbA1 THR 46 HB -0.06 0.05 0.08 -0.04 4.32 4.34 1bqbA1 THR 46 HG23 -0.04 -0.00 -0.06 -0.04 1.22 1.08 1bqbA1 GLY 47 H -0.23 0.37 -0.03 -0.55 8.43 8.00 1bqbA1 GLY 47 HA2 -0.17 0.01 0.31 -0.51 4.01 3.64 1bqbA1 GLY 47 HA3 -0.02 0.06 0.37 -0.51 4.01 3.92 1bqbA1 GLN 48 H -0.28 -0.01 -0.30 -0.55 8.47 7.34 1bqbA1 GLN 48 HA -0.01 0.21 0.90 -0.75 4.36 4.70 1bqbA1 GLN 48 HB2 -0.06 -0.08 -0.05 -0.04 2.15 1.91 1bqbA1 GLN 48 HB3 -0.00 0.06 -0.01 -0.04 2.02 2.02 1bqbA1 GLN 48 HG2 -0.04 0.09 -0.34 -0.04 2.40 2.07 1bqbA1 GLN 48 HG3 -0.04 -0.00 -0.08 -0.04 2.39 2.23 1bqbA1 GLN 48 HE21 0.01 -0.01 0.00 -0.04 6.97 6.94 1bqbA1 GLN 48 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 1bqbA1 ALA 49 H 0.09 0.21 0.17 -0.55 8.40 8.32 1bqbA1 ALA 49 HA 0.17 0.27 0.97 -0.75 4.34 5.00 1bqbA1 ALA 49 HB3 0.21 -0.01 -0.07 -0.04 1.41 1.50 1bqbA1 THR 50 H 0.21 0.68 0.33 -0.55 8.28 8.95 1bqbA1 THR 50 HA 0.21 0.16 0.90 -0.75 4.39 4.91 1bqbA1 THR 50 HB 0.06 0.04 0.08 -0.04 4.32 4.47 1bqbA1 THR 50 HG23 0.06 0.00 -0.22 -0.04 1.22 1.02 1bqbA1 LEU 51 H -0.02 0.14 0.12 -0.55 8.37 8.06 1bqbA1 LEU 51 HA -0.79 0.08 0.52 -0.75 4.35 3.41 1bqbA1 LEU 51 HB2 -0.30 -0.00 0.10 -0.04 1.64 1.39 1bqbA1 LEU 51 HB3 -0.12 -0.01 0.02 -0.04 1.64 1.49 1bqbA1 LEU 51 HG -0.16 0.06 -0.08 -0.04 1.64 1.41 1bqbA1 LEU 51 HD13 -0.60 0.04 -0.04 -0.04 0.93 0.29 1bqbA1 LEU 51 HD23 -0.07 0.00 -0.08 -0.04 0.89 0.71 1bqbA1 ILE 52 H -0.15 0.57 0.42 -0.55 8.25 8.54 1bqbA1 ILE 52 HA 0.06 0.07 0.72 -0.75 4.18 4.28 1bqbA1 ILE 52 HB 0.05 0.01 0.22 -0.04 1.89 2.13 1bqbA1 ILE 52 HG12 0.09 0.02 -0.04 -0.04 1.49 1.52 1bqbA1 ILE 52 HG13 0.03 -0.00 -0.15 -0.04 1.21 1.04 1bqbA1 ILE 52 HG23 0.25 -0.01 -0.09 -0.04 0.93 1.04 1bqbA1 ILE 52 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.77 1bqbA1 THR 53 H 0.08 0.18 0.25 -0.55 8.28 8.24 1bqbA1 THR 53 HA 0.24 0.27 1.08 -0.75 4.39 5.23 1bqbA1 THR 53 HB 0.05 0.07 0.08 -0.04 4.32 4.48 1bqbA1 THR 53 HG23 0.03 0.01 -0.25 -0.04 1.22 0.98 1bqbA1 ASN 54 H 0.04 0.64 0.35 -0.55 8.53 9.01 1bqbA1 ASN 54 HA -0.19 0.05 0.74 -0.75 4.76 4.60 1bqbA1 ASN 54 HB2 -1.55 -0.03 -0.37 -0.04 2.88 0.89 1bqbA1 ASN 54 HB3 -0.88 0.26 -0.08 -0.04 2.79 2.05 1bqbA1 ASN 54 HD21 -0.28 0.10 -0.12 -0.04 7.03 6.69 1bqbA1 ASN 54 HD22 -0.49 0.44 -0.34 -0.04 7.74 7.31 1bqbA1 GLU 55 H -0.09 0.09 0.18 -0.55 8.60 8.22 1bqbA1 GLU 55 HA 0.01 0.20 0.56 -0.75 4.29 4.31 1bqbA1 GLU 55 HB2 -0.01 -0.05 -0.01 -0.04 2.09 1.98 1bqbA1 GLU 55 HB3 0.00 0.07 0.10 -0.04 1.99 2.12 1bqbA1 GLU 55 HG2 -0.02 0.03 0.06 -0.04 2.34 2.36 1bqbA1 GLU 55 HG3 -0.03 0.04 0.08 -0.04 2.34 2.39 1bqbA1 ASP 56 H -0.06 -0.02 -0.08 -0.55 8.40 7.69 1bqbA1 ASP 56 HA 0.29 0.33 0.77 -0.75 4.63 5.27 1bqbA1 ASP 56 HB2 -0.01 -0.10 0.18 -0.04 2.71 2.74 1bqbA1 ASP 56 HB3 0.04 0.11 -0.03 -0.04 2.70 2.77 1bqbA1 GLU 57 H -0.21 0.17 0.09 -0.55 8.60 8.11 1bqbA1 GLU 57 HA -0.49 0.19 0.42 -0.75 4.29 3.66 1bqbA1 GLU 57 HB2 -0.40 0.16 0.24 -0.04 2.09 2.05 1bqbA1 GLU 57 HB3 -0.74 0.04 0.09 -0.04 1.99 1.33 1bqbA1 GLU 57 HG2 -0.12 -0.07 -0.25 -0.04 2.34 1.86 1bqbA1 GLU 57 HG3 -0.14 0.10 0.04 -0.04 2.34 2.30 1bqbA1 ASN 58 H -0.11 0.04 -0.38 -0.55 8.53 7.54 1bqbA1 ASN 58 HA 0.04 0.26 0.97 -0.75 4.76 5.28 1bqbA1 ASN 58 HB2 -0.05 -0.03 0.12 -0.04 2.88 2.88 1bqbA1 ASN 58 HB3 -0.02 0.03 -0.03 -0.04 2.79 2.73 1bqbA1 ASN 58 HD21 -0.03 0.06 -0.05 -0.04 7.03 6.96 1bqbA1 ASN 58 HD22 -0.04 -0.01 -0.01 -0.04 7.74 7.64 1bqbA1 PHE 59 H 0.37 0.65 0.13 -0.55 8.34 8.93 1bqbA1 PHE 59 HA -0.01 0.02 0.51 -0.75 4.62 4.38 1bqbA1 PHE 59 HB2 -0.03 0.08 0.20 -0.04 3.15 3.36 1bqbA1 PHE 59 HB3 -0.01 -0.05 0.09 -0.04 3.06 3.05 1bqbA1 PHE 59 HD2 -0.03 0.02 -0.20 -0.04 7.28 7.03 1bqbA1 PHE 59 HE2 -0.02 0.03 -0.36 -0.04 7.38 7.00 1bqbA1 PHE 59 HZ 0.12 0.01 -0.67 -0.04 7.32 6.74 1bqbA1 VAL 60 H -0.01 0.41 0.05 -0.55 8.24 8.13 1bqbA1 VAL 60 HA 0.03 0.14 0.87 -0.75 4.13 4.42 1bqbA1 VAL 60 HB 0.00 0.04 0.06 -0.04 2.12 2.17 1bqbA1 VAL 60 HG13 0.01 -0.02 -0.40 -0.04 0.97 0.52 1bqbA1 VAL 60 HG23 -0.02 0.05 -0.11 -0.04 0.95 0.83 1bqbA1 LYS 61 H 0.01 0.05 -0.04 -0.55 8.42 7.89 1bqbA1 LYS 61 HA 0.00 0.17 0.64 -0.75 4.32 4.37 1bqbA1 LYS 61 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 1bqbA1 LYS 61 HB3 0.01 -0.03 0.10 -0.04 1.79 1.83 1bqbA1 LYS 61 HG2 -0.02 0.07 0.05 -0.04 1.46 1.51 1bqbA1 LYS 61 HG3 -0.05 -0.03 0.09 -0.04 1.46 1.43 1bqbA1 LYS 61 HD2 -0.03 0.01 0.05 -0.04 1.69 1.68 1bqbA1 LYS 61 HD3 -0.02 0.03 0.05 -0.04 1.68 1.70 1bqbA1 LYS 61 HE2 -0.10 0.01 0.09 -0.04 2.99 2.96 1bqbA1 LYS 61 HE3 -0.05 0.04 0.06 -0.04 2.99 3.00 1bqbA1 ASP 62 H 0.01 0.20 0.19 -0.55 8.40 8.25 1bqbA1 ASP 62 HA 0.03 0.15 0.36 -0.75 4.63 4.42 1bqbA1 ASP 62 HB2 0.01 -0.01 0.17 -0.04 2.71 2.83 1bqbA1 ASP 62 HB3 0.02 0.04 0.09 -0.04 2.70 2.81 1bqbA1 ASP 63 H 0.04 0.10 -0.19 -0.55 8.40 7.80 1bqbA1 ASP 63 HA 0.08 0.12 0.48 -0.75 4.63 4.55 1bqbA1 ASP 63 HB2 0.07 0.03 0.14 -0.04 2.71 2.91 1bqbA1 ASP 63 HB3 -0.00 0.02 0.08 -0.04 2.70 2.76 1bqbA1 GLN 64 H 0.09 0.46 -0.56 -0.55 8.47 7.91 1bqbA1 GLN 64 HA 0.13 0.13 0.78 -0.75 4.36 4.66 1bqbA1 GLN 64 HB2 0.11 0.21 -0.07 -0.04 2.15 2.35 1bqbA1 GLN 64 HB3 0.21 0.00 -0.00 -0.04 2.02 2.18 1bqbA1 GLN 64 HG2 0.18 0.05 -0.08 -0.04 2.40 2.51 1bqbA1 GLN 64 HG3 0.09 -0.12 -0.20 -0.04 2.39 2.13 1bqbA1 GLN 64 HE21 -0.27 -0.04 0.01 -0.04 6.97 6.64 1bqbA1 GLN 64 HE22 -0.01 0.17 0.00 -0.04 7.69 7.82 1bqbA1 ARG 65 H 0.08 0.32 -0.14 -0.55 8.46 8.17 1bqbA1 ARG 65 HA 0.02 0.40 0.43 -0.75 4.34 4.43 1bqbA1 ARG 65 HB2 0.06 0.02 0.07 -0.04 1.90 2.00 1bqbA1 ARG 65 HB3 0.02 -0.10 -0.42 -0.04 1.80 1.26 1bqbA1 ARG 65 HG2 0.02 0.09 -0.26 -0.04 1.67 1.47 1bqbA1 ARG 65 HG3 0.04 0.01 -0.09 -0.04 1.67 1.60 1bqbA1 ARG 65 HD2 0.02 -0.02 -0.09 -0.04 3.22 3.09 1bqbA1 ARG 65 HD3 0.04 0.01 0.07 -0.04 3.22 3.30 1bqbA1 ALA 66 H 0.08 0.21 -0.18 -0.55 8.40 7.96 1bqbA1 ALA 66 HA -0.03 0.01 0.35 -0.75 4.34 3.90 1bqbA1 ALA 66 HB3 -0.06 0.02 0.04 -0.04 1.41 1.37 1bqbA1 GLY 67 H -0.03 0.18 -0.33 -0.55 8.43 7.70 1bqbA1 GLY 67 HA2 -0.04 0.02 0.35 -0.51 4.01 3.84 1bqbA1 GLY 67 HA3 -0.02 0.12 0.21 -0.51 4.01 3.81 1bqbA1 VAL 68 H -0.02 0.56 -0.15 -0.55 8.24 8.09 1bqbA1 VAL 68 HA -0.08 0.04 0.40 -0.75 4.13 3.74 1bqbA1 VAL 68 HB -0.04 0.21 0.13 -0.04 2.12 2.37 1bqbA1 VAL 68 HG13 -0.12 -0.05 -0.41 -0.04 0.97 0.34 1bqbA1 VAL 68 HG23 0.00 0.04 0.03 -0.04 0.95 0.98 1bqbA1 ASP 69 H -0.08 0.50 -0.15 -0.55 8.40 8.12 1bqbA1 ASP 69 HA -0.33 0.02 0.39 -0.75 4.63 3.97 1bqbA1 ASP 69 HB2 -0.06 0.06 0.04 -0.04 2.71 2.71 1bqbA1 ASP 69 HB3 0.03 0.30 -0.12 -0.04 2.70 2.87 1bqbA1 ALA 70 H -0.10 0.53 -0.15 -0.55 8.40 8.14 1bqbA1 ALA 70 HA -0.08 0.01 0.38 -0.75 4.34 3.89 1bqbA1 ALA 70 HB3 -0.08 0.01 0.05 -0.04 1.41 1.35 1bqbA1 ASN 71 H -0.02 0.59 -0.21 -0.55 8.53 8.35 1bqbA1 ASN 71 HA 0.04 0.02 0.37 -0.75 4.76 4.44 1bqbA1 ASN 71 HB2 -0.03 0.22 0.12 -0.04 2.88 3.15 1bqbA1 ASN 71 HB3 -0.02 -0.01 -0.11 -0.04 2.79 2.62 1bqbA1 ASN 71 HD21 -0.02 0.14 -0.18 -0.04 7.03 6.93 1bqbA1 ASN 71 HD22 -0.06 -0.00 -0.24 -0.04 7.74 7.40 1bqbA1 TYR 72 H 0.02 0.55 -0.14 -0.55 8.29 8.17 1bqbA1 TYR 72 HA -0.08 0.04 0.45 -0.75 4.56 4.20 1bqbA1 TYR 72 HB2 -0.22 0.15 0.08 -0.04 3.06 3.03 1bqbA1 TYR 72 HB3 -0.54 -0.01 0.11 -0.04 2.98 2.50 1bqbA1 TYR 72 HD2 -0.39 -0.01 -0.13 -0.04 7.15 6.58 1bqbA1 TYR 72 HE2 0.00 0.13 0.01 -0.04 6.85 6.95 1bqbA1 TYR 73 H -0.02 0.72 -0.10 -0.55 8.29 8.35 1bqbA1 TYR 73 HA 0.05 0.04 0.58 -0.75 4.56 4.48 1bqbA1 TYR 73 HB2 0.05 0.18 0.08 -0.04 3.06 3.33 1bqbA1 TYR 73 HB3 0.07 -0.08 0.05 -0.04 2.98 2.98 1bqbA1 TYR 73 HD2 0.08 0.16 -0.10 -0.04 7.15 7.25 1bqbA1 TYR 73 HE2 0.11 0.02 -0.08 -0.04 6.85 6.86 1bqbA1 ALA 74 H 0.13 0.49 -0.21 -0.55 8.40 8.26 1bqbA1 ALA 74 HA 0.17 0.01 0.42 -0.75 4.34 4.19 1bqbA1 ALA 74 HB3 0.14 0.03 0.08 -0.04 1.41 1.62 1bqbA1 LYS 75 H 0.01 0.47 -0.32 -0.55 8.42 8.02 1bqbA1 LYS 75 HA -0.11 0.01 0.42 -0.75 4.32 3.89 1bqbA1 LYS 75 HB2 -0.04 0.02 0.14 -0.04 1.87 1.95 1bqbA1 LYS 75 HB3 -0.17 0.22 0.19 -0.04 1.79 1.99 1bqbA1 LYS 75 HG2 0.03 -0.03 -0.25 -0.04 1.46 1.17 1bqbA1 LYS 75 HG3 0.23 -0.04 0.01 -0.04 1.46 1.62 1bqbA1 LYS 75 HD2 -0.11 -0.03 0.03 -0.04 1.69 1.53 1bqbA1 LYS 75 HD3 -0.27 0.05 -0.02 -0.04 1.68 1.39 1bqbA1 LYS 75 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1bqbA1 LYS 75 HE3 -0.07 0.01 -0.02 -0.04 2.99 2.87 1bqbA1 GLN 76 H -0.01 0.40 -0.16 -0.55 8.47 8.15 1bqbA1 GLN 76 HA 0.03 0.04 0.43 -0.75 4.36 4.10 1bqbA1 GLN 76 HB2 0.01 0.04 0.14 -0.04 2.15 2.31 1bqbA1 GLN 76 HB3 0.16 0.07 0.20 -0.04 2.02 2.41 1bqbA1 GLN 76 HG2 0.07 0.01 -0.17 -0.04 2.40 2.27 1bqbA1 GLN 76 HG3 0.06 0.01 0.05 -0.04 2.39 2.47 1bqbA1 GLN 76 HE21 0.33 -0.07 -0.01 -0.04 6.97 7.18 1bqbA1 GLN 76 HE22 0.19 0.03 0.00 -0.04 7.69 7.88 1bqbA1 THR 77 H 0.15 0.45 -0.34 -0.55 8.28 8.00 1bqbA1 THR 77 HA 0.19 0.06 0.45 -0.75 4.39 4.33 1bqbA1 THR 77 HB 0.20 0.08 0.10 -0.04 4.32 4.65 1bqbA1 THR 77 HG23 0.32 -0.01 -0.09 -0.04 1.22 1.40 1bqbA1 TYR 78 H 0.23 0.70 -0.03 -0.55 8.29 8.64 1bqbA1 TYR 78 HA 0.13 -0.03 0.38 -0.75 4.56 4.28 1bqbA1 TYR 78 HB2 -0.09 0.11 0.13 -0.04 3.06 3.17 1bqbA1 TYR 78 HB3 -0.23 0.08 0.17 -0.04 2.98 2.96 1bqbA1 TYR 78 HD2 -0.02 0.04 -0.20 -0.04 7.15 6.94 1bqbA1 TYR 78 HE2 0.07 0.08 -0.01 -0.04 6.85 6.94 1bqbA1 ASP 79 H 0.21 0.74 -0.14 -0.55 8.40 8.67 1bqbA1 ASP 79 HA 0.24 -0.02 0.38 -0.75 4.63 4.48 1bqbA1 ASP 79 HB2 0.12 0.12 0.12 -0.04 2.71 3.04 1bqbA1 ASP 79 HB3 0.10 -0.04 -0.01 -0.04 2.70 2.72 1bqbA1 TYR 80 H 0.23 0.42 -0.25 -0.55 8.29 8.14 1bqbA1 TYR 80 HA -0.05 0.02 0.45 -0.75 4.56 4.22 1bqbA1 TYR 80 HB2 -0.02 0.03 0.13 -0.04 3.06 3.16 1bqbA1 TYR 80 HB3 -0.02 0.09 0.20 -0.04 2.98 3.22 1bqbA1 TYR 80 HD2 -0.34 0.01 -0.05 -0.04 7.15 6.72 1bqbA1 TYR 80 HE2 0.00 -0.01 -0.08 -0.04 6.85 6.72 1bqbA1 TYR 81 H 0.25 0.54 -0.09 -0.55 8.29 8.44 1bqbA1 TYR 81 HA -0.14 0.02 0.41 -0.75 4.56 4.09 1bqbA1 TYR 81 HB2 -0.04 0.09 0.11 -0.04 3.06 3.18 1bqbA1 TYR 81 HB3 -0.03 -0.02 -0.07 -0.04 2.98 2.81 1bqbA1 TYR 81 HD2 0.11 0.09 -0.05 -0.04 7.15 7.26 1bqbA1 TYR 81 HE2 -0.10 -0.02 -0.08 -0.04 6.85 6.61 1bqbA1 LYS 82 H 0.09 0.52 -0.09 -0.55 8.42 8.39 1bqbA1 LYS 82 HA 0.02 0.05 0.42 -0.75 4.32 4.05 1bqbA1 LYS 82 HB2 0.15 0.02 0.14 -0.04 1.87 2.14 1bqbA1 LYS 82 HB3 0.16 0.00 0.17 -0.04 1.79 2.08 1bqbA1 LYS 82 HG2 0.20 -0.08 -0.04 -0.04 1.46 1.50 1bqbA1 LYS 82 HG3 0.07 0.02 -0.23 -0.04 1.46 1.28 1bqbA1 LYS 82 HD2 0.04 -0.06 -0.15 -0.04 1.69 1.48 1bqbA1 LYS 82 HD3 0.11 0.00 -0.19 -0.04 1.68 1.56 1bqbA1 LYS 82 HE2 0.05 0.00 -0.07 -0.04 2.99 2.93 1bqbA1 LYS 82 HE3 0.06 0.05 -0.09 -0.04 2.99 2.96 1bqbA1 ASN 83 H -0.04 0.69 -0.00 -0.55 8.53 8.63 1bqbA1 ASN 83 HA -0.07 0.03 0.38 -0.75 4.76 4.35 1bqbA1 ASN 83 HB2 -0.10 0.12 0.15 -0.04 2.88 3.01 1bqbA1 ASN 83 HB3 -0.09 -0.06 0.04 -0.04 2.79 2.65 1bqbA1 ASN 83 HD21 0.04 -0.10 0.01 -0.04 7.03 6.94 1bqbA1 ASN 83 HD22 0.01 -0.00 -0.06 -0.04 7.74 7.66 1bqbA1 THR 84 H -0.45 0.46 -0.19 -0.55 8.28 7.55 1bqbA1 THR 84 HA -0.46 0.09 0.63 -0.75 4.39 3.90 1bqbA1 THR 84 HB -1.65 0.02 0.10 -0.04 4.32 2.76 1bqbA1 THR 84 HG23 -1.22 -0.03 -0.06 -0.04 1.22 -0.13 1bqbA1 PHE 85 H -0.35 0.46 0.03 -0.55 8.34 7.93 1bqbA1 PHE 85 HA -0.19 0.23 0.97 -0.75 4.62 4.88 1bqbA1 PHE 85 HB2 -0.49 -0.01 0.05 -0.04 3.15 2.66 1bqbA1 PHE 85 HB3 -0.63 -0.01 0.10 -0.04 3.06 2.48 1bqbA1 PHE 85 HD2 -0.32 0.03 -0.02 -0.04 7.28 6.93 1bqbA1 PHE 85 HE2 -0.06 -0.05 -0.17 -0.04 7.38 7.06 1bqbA1 PHE 85 HZ 0.14 -0.05 -0.13 -0.04 7.32 7.23 1bqbA1 GLY 86 H -0.06 0.39 0.03 -0.55 8.43 8.23 1bqbA1 GLY 86 HA2 -0.00 0.10 0.36 -0.51 4.01 3.97 1bqbA1 GLY 86 HA3 0.01 0.04 0.50 -0.51 4.01 4.05 1bqbA1 ARG 87 H 0.04 0.23 -0.27 -0.55 8.46 7.91 1bqbA1 ARG 87 HA -0.01 0.12 0.43 -0.75 4.34 4.12 1bqbA1 ARG 87 HB2 0.10 0.06 -0.08 -0.04 1.90 1.94 1bqbA1 ARG 87 HB3 0.03 -0.12 -0.14 -0.04 1.80 1.53 1bqbA1 ARG 87 HG2 -0.17 0.08 -0.27 -0.04 1.67 1.27 1bqbA1 ARG 87 HG3 -0.05 0.04 -0.07 -0.04 1.67 1.54 1bqbA1 ARG 87 HD2 0.10 -0.01 -0.09 -0.04 3.22 3.18 1bqbA1 ARG 87 HD3 -0.38 -0.11 -0.15 -0.04 3.22 2.53 1bqbA1 GLU 88 H -0.09 0.22 0.12 -0.55 8.60 8.31 1bqbA1 GLU 88 HA -0.05 0.12 0.77 -0.75 4.29 4.38 1bqbA1 GLU 88 HB2 0.01 0.17 0.01 -0.04 2.09 2.24 1bqbA1 GLU 88 HB3 -0.03 -0.07 0.01 -0.04 1.99 1.86 1bqbA1 GLU 88 HG2 0.08 0.08 -0.09 -0.04 2.34 2.36 1bqbA1 GLU 88 HG3 0.14 -0.14 -0.14 -0.04 2.34 2.17 1bqbA1 SER 89 H -0.80 0.25 0.02 -0.55 8.46 7.39 1bqbA1 SER 89 HA -0.74 0.09 0.28 -0.75 4.49 3.37 1bqbA1 SER 89 HB2 0.09 -0.01 -0.17 -0.04 3.95 3.82 1bqbA1 SER 89 HB3 -0.13 -0.18 0.27 -0.04 3.93 3.85 1bqbA1 TYR 90 H 0.10 0.19 0.04 -0.55 8.29 8.07 1bqbA1 TYR 90 HA -0.37 0.11 0.23 -0.75 4.56 3.77 1bqbA1 TYR 90 HB2 -0.37 -0.00 -0.15 -0.04 3.06 2.49 1bqbA1 TYR 90 HB3 -0.22 -0.03 0.03 -0.04 2.98 2.71 1bqbA1 TYR 90 HD2 -0.01 0.05 -0.22 -0.04 7.15 6.92 1bqbA1 TYR 90 HE2 0.24 0.18 -0.10 -0.04 6.85 7.13 1bqbA1 ASP 91 H -0.70 -0.05 -0.26 -0.55 8.40 6.84 1bqbA1 ASP 91 HA -0.25 0.34 0.80 -0.75 4.63 4.77 1bqbA1 ASP 91 HB2 -0.12 0.12 0.11 -0.04 2.71 2.77 1bqbA1 ASP 91 HB3 -0.52 0.03 -0.02 -0.04 2.70 2.14 1bqbA1 ASN 92 H -0.28 0.26 -0.48 -0.55 8.53 7.49 1bqbA1 ASN 92 HA -0.20 -0.12 0.26 -0.75 4.76 3.95 1bqbA1 ASN 92 HB2 -0.22 0.03 -0.32 -0.04 2.88 2.33 1bqbA1 ASN 92 HB3 -0.41 0.17 0.18 -0.04 2.79 2.69 1bqbA1 ASN 92 HD21 -0.06 0.03 0.02 -0.04 7.03 6.98 1bqbA1 ASN 92 HD22 -0.14 0.06 0.02 -0.04 7.74 7.64 1bqbA1 HIS 93 H -0.16 -0.16 -0.28 -0.55 8.41 7.26 1bqbA1 HIS 93 HA -0.04 0.24 0.79 -0.75 4.63 4.87 1bqbA1 HIS 93 HB2 -0.10 -0.08 -0.08 -0.04 3.26 2.96 1bqbA1 HIS 93 HB3 -0.04 -0.02 0.11 -0.04 3.20 3.21 1bqbA1 HIS 93 HD2 -0.03 -0.02 0.08 -0.04 6.97 6.95 1bqbA1 HIS 93 HE1 -0.05 0.00 0.01 -0.04 7.75 7.67 1bqbA1 GLY 94 H -0.04 0.58 0.05 -0.55 8.43 8.48 1bqbA1 GLY 94 HA2 0.12 -0.10 0.03 -0.51 4.01 3.55 1bqbA1 GLY 94 HA3 0.09 0.09 0.21 -0.51 4.01 3.90 1bqbA1 SER 95 H -0.05 -0.13 -0.23 -0.55 8.46 7.50 1bqbA1 SER 95 HA 0.07 0.19 0.51 -0.75 4.49 4.51 1bqbA1 SER 95 HB2 -0.24 -0.19 0.03 -0.04 3.95 3.50 1bqbA1 SER 95 HB3 0.13 0.14 0.04 -0.04 3.93 4.20 1bqbA1 PRO 96 HA 0.18 0.10 0.48 -0.51 4.44 4.70 1bqbA1 PRO 96 HB2 0.13 0.00 -0.04 -0.04 2.28 2.32 1bqbA1 PRO 96 HB3 0.11 -0.02 0.14 -0.04 2.02 2.21 1bqbA1 PRO 96 HG2 0.13 0.02 0.07 -0.04 2.03 2.21 1bqbA1 PRO 96 HG3 0.09 0.03 0.07 -0.04 2.03 2.18 1bqbA1 PRO 96 HD2 0.12 0.06 0.22 -0.04 3.68 4.05 1bqbA1 PRO 96 HD3 0.10 0.19 0.22 -0.04 3.65 4.12 1bqbA1 ILE 97 H 0.18 0.59 0.21 -0.55 8.25 8.68 1bqbA1 ILE 97 HA 0.23 0.16 0.85 -0.75 4.18 4.66 1bqbA1 ILE 97 HB 0.18 -0.04 0.16 -0.04 1.89 2.15 1bqbA1 ILE 97 HG12 0.33 0.08 -0.15 -0.04 1.49 1.71 1bqbA1 ILE 97 HG13 0.30 -0.03 -0.06 -0.04 1.21 1.37 1bqbA1 ILE 97 HG23 0.21 -0.02 -0.16 -0.04 0.93 0.92 1bqbA1 ILE 97 HD13 0.42 0.01 -0.14 -0.04 0.88 1.12 1bqbA1 VAL 98 H 0.06 0.27 0.15 -0.55 8.24 8.17 1bqbA1 VAL 98 HA 0.14 0.25 1.02 -0.75 4.13 4.78 1bqbA1 VAL 98 HB -0.06 0.01 0.16 -0.04 2.12 2.19 1bqbA1 VAL 98 HG13 -0.05 -0.01 -0.22 -0.04 0.97 0.65 1bqbA1 VAL 98 HG23 0.07 0.02 -0.15 -0.04 0.95 0.85 1bqbA1 SER 99 H 0.16 0.77 0.40 -0.55 8.46 9.23 1bqbA1 SER 99 HA 0.09 0.18 1.05 -0.75 4.49 5.06 1bqbA1 SER 99 HB2 0.14 -0.01 0.11 -0.04 3.95 4.14 1bqbA1 SER 99 HB3 0.27 -0.03 -0.06 -0.04 3.93 4.07 1bqbA1 LEU 100 H -0.00 0.78 0.36 -0.55 8.37 8.96 1bqbA1 LEU 100 HA 0.13 0.14 0.91 -0.75 4.35 4.77 1bqbA1 LEU 100 HB2 -0.16 0.07 0.19 -0.04 1.64 1.69 1bqbA1 LEU 100 HB3 -0.06 -0.02 -0.06 -0.04 1.64 1.46 1bqbA1 LEU 100 HG 0.06 -0.02 -0.14 -0.04 1.64 1.50 1bqbA1 LEU 100 HD13 -0.15 0.03 -0.30 -0.04 0.93 0.46 1bqbA1 LEU 100 HD23 -0.10 0.00 -0.12 -0.04 0.89 0.64 1bqbA1 THR 101 H 0.06 0.68 0.32 -0.55 8.28 8.79 1bqbA1 THR 101 HA 0.03 0.20 1.02 -0.75 4.39 4.88 1bqbA1 THR 101 HB -0.34 -0.11 0.07 -0.04 4.32 3.90 1bqbA1 THR 101 HG23 -0.04 -0.01 -0.37 -0.04 1.22 0.76 1bqbA1 HIS 102 H 0.01 0.17 0.11 -0.55 8.41 8.16 1bqbA1 HIS 102 HA 0.09 -0.04 0.31 -0.75 4.63 4.24 1bqbA1 HIS 102 HB2 0.18 0.26 0.38 -0.04 3.26 4.04 1bqbA1 HIS 102 HB3 0.13 -0.04 0.28 -0.04 3.20 3.52 1bqbA1 HIS 102 HD2 0.10 0.02 0.06 -0.04 6.97 7.10 1bqbA1 HIS 102 HE1 0.05 -0.07 0.04 -0.04 7.75 7.72 1bqbA1 VAL 103 H 0.04 0.56 -0.18 -0.55 8.24 8.12 1bqbA1 VAL 103 HA 0.03 0.12 0.53 -0.75 4.13 4.06 1bqbA1 VAL 103 HB -0.28 -0.01 -0.14 -0.04 2.12 1.65 1bqbA1 VAL 103 HG13 -0.82 0.00 -0.26 -0.04 0.97 -0.14 1bqbA1 VAL 103 HG23 -0.37 0.01 -0.31 -0.04 0.95 0.24 1bqbA1 ASN 104 H 0.21 0.30 -0.01 -0.55 8.53 8.47 1bqbA1 ASN 104 HA -0.09 0.12 0.64 -0.75 4.76 4.68 1bqbA1 ASN 104 HB2 0.12 0.09 0.02 -0.04 2.88 3.07 1bqbA1 ASN 104 HB3 -0.12 -0.02 0.07 -0.04 2.79 2.67 1bqbA1 ASN 104 HD21 0.12 -0.02 -0.01 -0.04 7.03 7.09 1bqbA1 ASN 104 HD22 0.14 0.07 0.01 -0.04 7.74 7.92 1bqbA1 HIS 105 H 0.22 0.22 -0.03 -0.55 8.41 8.27 1bqbA1 HIS 105 HA 0.09 0.39 0.78 -0.75 4.63 5.14 1bqbA1 HIS 105 HB2 0.15 -0.02 0.10 -0.04 3.26 3.45 1bqbA1 HIS 105 HB3 0.09 0.07 -0.04 -0.04 3.20 3.28 1bqbA1 HIS 105 HD2 0.09 -0.07 -0.14 -0.04 6.97 6.80 1bqbA1 HIS 105 HE1 0.04 0.00 0.00 -0.04 7.75 7.75 1bqbA1 TYR 106 H 0.15 0.61 0.08 -0.55 8.29 8.59 1bqbA1 TYR 106 HA 0.03 0.14 0.70 -0.75 4.56 4.68 1bqbA1 TYR 106 HB2 -0.23 -0.07 -0.41 -0.04 3.06 2.31 1bqbA1 TYR 106 HB3 -0.13 0.03 -0.13 -0.04 2.98 2.71 1bqbA1 TYR 106 HD2 -0.52 0.01 -0.15 -0.04 7.15 6.45 1bqbA1 TYR 106 HE2 -0.24 0.03 -0.08 -0.04 6.85 6.52 1bqbA1 GLY 107 H -0.36 0.22 0.09 -0.55 8.43 7.84 1bqbA1 GLY 107 HA2 -0.16 0.08 0.31 -0.51 4.01 3.74 1bqbA1 GLY 107 HA3 -0.08 0.10 0.38 -0.51 4.01 3.91 1bqbA1 GLY 108 H 0.02 0.03 -0.46 -0.55 8.43 7.47 1bqbA1 GLY 108 HA2 0.03 0.01 0.21 -0.51 4.01 3.75 1bqbA1 GLY 108 HA3 0.02 0.19 0.62 -0.51 4.01 4.32 1bqbA1 GLN 109 H 0.07 0.42 -0.39 -0.55 8.47 8.03 1bqbA1 GLN 109 HA 0.08 0.23 0.89 -0.75 4.36 4.80 1bqbA1 GLN 109 HB2 0.05 0.07 -0.10 -0.04 2.15 2.13 1bqbA1 GLN 109 HB3 0.04 0.01 -0.04 -0.04 2.02 1.99 1bqbA1 GLN 109 HG2 0.03 -0.02 -0.06 -0.04 2.40 2.31 1bqbA1 GLN 109 HG3 0.04 0.03 -0.28 -0.04 2.39 2.13 1bqbA1 GLN 109 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 1bqbA1 GLN 109 HE22 0.02 -0.02 -0.06 -0.04 7.69 7.59 1bqbA1 ASP 110 H 0.07 0.18 0.13 -0.55 8.40 8.24 1bqbA1 ASP 110 HA -0.14 0.16 0.71 -0.75 4.63 4.61 1bqbA1 ASP 110 HB2 0.12 0.05 0.15 -0.04 2.71 2.99 1bqbA1 ASP 110 HB3 0.03 0.01 0.22 -0.04 2.70 2.92 1bqbA1 ASN 111 H -0.20 0.72 0.05 -0.55 8.53 8.55 1bqbA1 ASN 111 HA -0.06 0.18 0.66 -0.75 4.76 4.78 1bqbA1 ASN 111 HB2 -0.04 -0.01 -0.31 -0.04 2.88 2.48 1bqbA1 ASN 111 HB3 -0.10 0.07 -0.38 -0.04 2.79 2.34 1bqbA1 ASN 111 HD21 -0.20 -0.06 -0.32 -0.04 7.03 6.41 1bqbA1 ASN 111 HD22 -0.16 0.53 -0.15 -0.04 7.74 7.92 1bqbA1 ARG 112 H -0.15 0.21 0.00 -0.55 8.46 7.97 1bqbA1 ARG 112 HA -0.05 -0.09 0.36 -0.75 4.34 3.80 1bqbA1 ARG 112 HB2 -0.11 0.09 0.15 -0.04 1.90 1.99 1bqbA1 ARG 112 HB3 -0.02 0.02 0.04 -0.04 1.80 1.80 1bqbA1 ARG 112 HG2 0.04 -0.13 -0.54 -0.04 1.67 1.00 1bqbA1 ARG 112 HG3 0.02 -0.09 -0.10 -0.04 1.67 1.45 1bqbA1 ARG 112 HD2 0.04 0.01 -0.05 -0.04 3.22 3.18 1bqbA1 ARG 112 HD3 0.05 0.11 -0.12 -0.04 3.22 3.22 1bqbA1 ASN 113 H -0.01 0.17 -0.27 -0.55 8.53 7.87 1bqbA1 ASN 113 HA -0.06 0.11 0.77 -0.75 4.76 4.82 1bqbA1 ASN 113 HB2 0.11 0.05 0.09 -0.04 2.88 3.08 1bqbA1 ASN 113 HB3 0.31 0.08 0.17 -0.04 2.79 3.31 1bqbA1 ASN 113 HD21 0.12 -0.04 0.03 -0.04 7.03 7.10 1bqbA1 ASN 113 HD22 0.13 0.10 0.02 -0.04 7.74 7.95 1bqbA1 ASN 114 H -0.12 0.42 -0.28 -0.55 8.53 8.01 1bqbA1 ASN 114 HA -0.19 0.14 0.78 -0.75 4.76 4.74 1bqbA1 ASN 114 HB2 -0.07 -0.02 -0.37 -0.04 2.88 2.37 1bqbA1 ASN 114 HB3 -0.10 0.04 -0.06 -0.04 2.79 2.64 1bqbA1 ASN 114 HD21 -0.07 0.02 -0.15 -0.04 7.03 6.80 1bqbA1 ASN 114 HD22 -0.10 -0.06 -0.21 -0.04 7.74 7.33 1bqbA1 ALA 115 H -0.12 0.34 0.24 -0.55 8.40 8.31 1bqbA1 ALA 115 HA -0.21 0.29 0.84 -0.75 4.34 4.50 1bqbA1 ALA 115 HB3 -0.05 -0.02 0.05 -0.04 1.41 1.35 1bqbA1 ALA 116 H -0.35 0.53 0.34 -0.55 8.40 8.38 1bqbA1 ALA 116 HA 0.00 0.09 0.55 -0.75 4.34 4.23 1bqbA1 ALA 116 HB3 -0.12 0.05 -0.13 -0.04 1.41 1.16 1bqbA1 TRP 117 H 0.15 0.23 0.17 -0.55 7.97 7.97 1bqbA1 TRP 117 HA -0.15 0.15 0.76 -0.75 4.62 4.63 1bqbA1 TRP 117 HB2 -0.00 0.17 0.10 -0.04 3.23 3.46 1bqbA1 TRP 117 HB3 -0.09 -0.01 0.20 -0.04 3.23 3.28 1bqbA1 TRP 117 HD1 -0.13 0.04 -0.16 -0.04 7.22 6.92 1bqbA1 TRP 117 HE1 -0.10 0.17 -0.11 -0.04 10.20 10.12 1bqbA1 TRP 117 HE3 -0.13 -0.03 -0.23 -0.04 7.59 7.16 1bqbA1 TRP 117 HZ2 -0.54 0.21 -0.18 -0.04 7.44 6.89 1bqbA1 TRP 117 HZ3 -0.27 -0.03 -0.16 -0.04 7.13 6.63 1bqbA1 TRP 117 HH2 -1.47 0.07 -0.16 -0.04 7.19 5.59 1bqbA1 ILE 118 H -0.72 0.76 0.24 -0.55 8.25 7.97 1bqbA1 ILE 118 HA -0.28 0.28 1.07 -0.75 4.18 4.50 1bqbA1 ILE 118 HB -0.19 0.03 0.13 -0.04 1.89 1.81 1bqbA1 ILE 118 HG12 -0.41 0.12 -0.08 -0.04 1.49 1.08 1bqbA1 ILE 118 HG13 -0.38 -0.10 0.06 -0.04 1.21 0.76 1bqbA1 ILE 118 HG23 -0.21 -0.00 -0.25 -0.04 0.93 0.43 1bqbA1 ILE 118 HD13 -0.21 -0.00 -0.10 -0.04 0.88 0.53 1bqbA1 GLY 119 H -0.85 0.19 -0.32 -0.55 8.43 6.90 1bqbA1 GLY 119 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 1bqbA1 GLY 119 HA3 -0.19 0.16 0.44 -0.51 4.01 3.91 1bqbA1 ASP 120 H -0.69 0.15 -0.41 -0.55 8.40 6.90 1bqbA1 ASP 120 HA -0.35 0.17 0.56 -0.75 4.63 4.25 1bqbA1 ASP 120 HB2 -0.03 0.01 0.16 -0.04 2.71 2.81 1bqbA1 ASP 120 HB3 -0.06 0.10 -0.22 -0.04 2.70 2.48 1bqbA1 LYS 121 H -1.17 0.08 0.07 -0.55 8.42 6.85 1bqbA1 LYS 121 HA -0.39 0.10 0.56 -0.75 4.32 3.84 1bqbA1 LYS 121 HB2 -0.21 0.14 0.14 -0.04 1.87 1.90 1bqbA1 LYS 121 HB3 -0.24 0.15 -0.17 -0.04 1.79 1.49 1bqbA1 LYS 121 HG2 -0.36 -0.10 -0.13 -0.04 1.46 0.82 1bqbA1 LYS 121 HG3 -0.32 -0.01 -0.35 -0.04 1.46 0.75 1bqbA1 LYS 121 HD2 -0.16 -0.03 -0.13 -0.04 1.69 1.33 1bqbA1 LYS 121 HD3 -0.19 0.00 -0.14 -0.04 1.68 1.32 1bqbA1 LYS 121 HE2 -0.16 0.07 -0.15 -0.04 2.99 2.71 1bqbA1 LYS 121 HE3 -0.18 -0.02 -0.14 -0.04 2.99 2.61 1bqbA1 MET 122 H -0.16 0.67 0.40 -0.55 8.47 8.84 1bqbA1 MET 122 HA -0.29 0.31 1.21 -0.75 4.52 5.00 1bqbA1 MET 122 HB2 0.04 -0.01 0.10 -0.04 2.15 2.25 1bqbA1 MET 122 HB3 -0.42 -0.01 -0.04 -0.04 2.03 1.53 1bqbA1 MET 122 HG2 0.16 0.00 -0.18 -0.04 2.63 2.57 1bqbA1 MET 122 HG3 0.35 -0.05 -0.27 -0.04 2.56 2.55 1bqbA1 MET 122 HE3 0.25 -0.01 -0.13 -0.04 2.10 2.17 1bqbA1 ILE 123 H -0.42 0.58 0.38 -0.55 8.25 8.24 1bqbA1 ILE 123 HA -0.29 0.25 1.03 -0.75 4.18 4.42 1bqbA1 ILE 123 HB -0.53 -0.00 -0.03 -0.04 1.89 1.28 1bqbA1 ILE 123 HG12 -0.38 0.07 0.01 -0.04 1.49 1.15 1bqbA1 ILE 123 HG13 -0.35 -0.07 -0.11 -0.04 1.21 0.64 1bqbA1 ILE 123 HG23 -0.63 0.00 -0.21 -0.04 0.93 0.04 1bqbA1 ILE 123 HD13 -0.52 0.01 -0.18 -0.04 0.88 0.15 1bqbA1 TYR 124 H -0.05 0.50 0.29 -0.55 8.29 8.47 1bqbA1 TYR 124 HA -0.10 0.21 1.07 -0.75 4.56 4.99 1bqbA1 TYR 124 HB2 -0.06 -0.06 0.17 -0.04 3.06 3.07 1bqbA1 TYR 124 HB3 -0.05 -0.04 0.09 -0.04 2.98 2.94 1bqbA1 TYR 124 HD2 -0.03 0.06 -0.16 -0.04 7.15 6.97 1bqbA1 TYR 124 HE2 0.04 0.02 -0.18 -0.04 6.85 6.69 1bqbA1 GLY 125 H -0.02 0.66 0.35 -0.55 8.43 8.87 1bqbA1 GLY 125 HA2 0.01 0.05 0.44 -0.51 4.01 3.99 1bqbA1 GLY 125 HA3 -0.03 0.24 0.39 -0.51 4.01 4.09 1bqbA1 ASP 126 H 0.06 0.12 0.10 -0.55 8.40 8.14 1bqbA1 ASP 126 HA 0.10 -0.02 0.71 -0.75 4.63 4.67 1bqbA1 ASP 126 HB2 0.09 0.03 0.10 -0.04 2.71 2.89 1bqbA1 ASP 126 HB3 0.09 0.08 0.10 -0.04 2.70 2.93 1bqbA1 GLY 127 H 0.03 0.42 -0.06 -0.55 8.43 8.28 1bqbA1 GLY 127 HA2 0.11 -0.01 0.17 -0.51 4.01 3.77 1bqbA1 GLY 127 HA3 0.13 0.23 0.19 -0.51 4.01 4.05 1bqbA1 ASP 128 H 0.13 0.04 0.12 -0.55 8.40 8.15 1bqbA1 ASP 128 HA 0.06 0.21 0.75 -0.75 4.63 4.88 1bqbA1 ASP 128 HB2 0.04 0.09 0.19 -0.04 2.71 3.00 1bqbA1 ASP 128 HB3 0.06 -0.01 0.08 -0.04 2.70 2.79 1bqbA1 GLY 129 H 0.08 0.44 -0.13 -0.55 8.43 8.26 1bqbA1 GLY 129 HA2 0.04 0.04 0.33 -0.51 4.01 3.91 1bqbA1 GLY 129 HA3 0.03 0.15 0.56 -0.51 4.01 4.23 1bqbA1 ARG 130 H 0.01 -0.15 -0.39 -0.55 8.46 7.38 1bqbA1 ARG 130 HA -0.05 0.33 0.89 -0.75 4.34 4.76 1bqbA1 ARG 130 HB2 -0.04 -0.10 -0.00 -0.04 1.90 1.72 1bqbA1 ARG 130 HB3 -0.05 0.07 -0.01 -0.04 1.80 1.77 1bqbA1 ARG 130 HG2 -0.01 0.07 -0.12 -0.04 1.67 1.57 1bqbA1 ARG 130 HG3 -0.00 0.01 -0.17 -0.04 1.67 1.47 1bqbA1 ARG 130 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 1bqbA1 ARG 130 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 1bqbA1 THR 131 H -0.03 -0.05 0.11 -0.55 8.28 7.76 1bqbA1 THR 131 HA -0.32 0.19 0.65 -0.75 4.39 4.15 1bqbA1 THR 131 HB 0.07 -0.15 0.15 -0.04 4.32 4.35 1bqbA1 THR 131 HG23 -0.21 0.03 0.01 -0.04 1.22 1.00 1bqbA1 PHE 132 H 0.10 -0.07 0.04 -0.55 8.34 7.85 1bqbA1 PHE 132 HA -0.00 0.44 0.85 -0.75 4.62 5.15 1bqbA1 PHE 132 HB2 0.03 -0.30 0.01 -0.04 3.15 2.86 1bqbA1 PHE 132 HB3 0.05 0.31 -0.04 -0.04 3.06 3.34 1bqbA1 PHE 132 HD2 0.08 -0.06 -0.20 -0.04 7.28 7.06 1bqbA1 PHE 132 HE2 0.09 -0.01 -0.04 -0.04 7.38 7.38 1bqbA1 PHE 132 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 1bqbA1 THR 133 H 0.20 0.40 0.11 -0.55 8.28 8.45 1bqbA1 THR 133 HA 0.09 0.15 0.77 -0.75 4.39 4.63 1bqbA1 THR 133 HB 0.05 0.08 0.04 -0.04 4.32 4.45 1bqbA1 THR 133 HG23 0.08 0.05 -0.05 -0.04 1.22 1.27 1bqbA1 ASN 134 H 0.07 0.11 0.14 -0.55 8.53 8.30 1bqbA1 ASN 134 HA 0.06 0.10 0.35 -0.75 4.76 4.52 1bqbA1 ASN 134 HB2 0.03 -0.07 0.13 -0.04 2.88 2.93 1bqbA1 ASN 134 HB3 0.02 -0.10 0.05 -0.04 2.79 2.73 1bqbA1 ASN 134 HD21 0.12 0.10 0.08 -0.04 7.03 7.29 1bqbA1 ASN 134 HD22 0.07 -0.15 0.03 -0.04 7.74 7.66 1bqbA1 LEU 135 H 0.02 0.45 0.18 -0.55 8.37 8.48 1bqbA1 LEU 135 HA 0.01 0.10 0.20 -0.75 4.35 3.90 1bqbA1 LEU 135 HB2 0.08 0.05 0.12 -0.04 1.64 1.85 1bqbA1 LEU 135 HB3 0.09 -0.04 -0.00 -0.04 1.64 1.65 1bqbA1 LEU 135 HG -0.25 0.04 -0.08 -0.04 1.64 1.31 1bqbA1 LEU 135 HD13 -0.22 0.01 -0.11 -0.04 0.93 0.57 1bqbA1 LEU 135 HD23 -0.54 -0.01 -0.22 -0.04 0.89 0.07 1bqbA1 SER 136 H -0.16 0.09 -0.32 -0.55 8.46 7.52 1bqbA1 SER 136 HA -0.38 0.13 0.42 -0.75 4.49 3.91 1bqbA1 SER 136 HB2 -0.35 -0.01 -0.02 -0.04 3.95 3.53 1bqbA1 SER 136 HB3 -1.25 0.01 0.00 -0.04 3.93 2.65 1bqbA1 GLY 137 H 0.00 0.53 -0.40 -0.55 8.43 8.02 1bqbA1 GLY 137 HA2 0.17 -0.01 0.44 -0.51 4.01 4.10 1bqbA1 GLY 137 HA3 0.07 0.07 0.22 -0.51 4.01 3.86 1bqbA1 ALA 138 H 0.02 0.31 -0.47 -0.55 8.40 7.71 1bqbA1 ALA 138 HA -0.10 0.19 0.86 -0.75 4.34 4.53 1bqbA1 ALA 138 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.40 1bqbA1 ASN 139 H -0.51 0.26 0.09 -0.55 8.53 7.83 1bqbA1 ASN 139 HA -0.55 0.11 0.37 -0.75 4.76 3.94 1bqbA1 ASN 139 HB2 -0.32 0.08 0.04 -0.04 2.88 2.64 1bqbA1 ASN 139 HB3 -1.39 0.06 0.08 -0.04 2.79 1.49 1bqbA1 ASN 139 HD21 -0.11 0.03 -0.02 -0.04 7.03 6.88 1bqbA1 ASN 139 HD22 -0.11 0.07 -0.06 -0.04 7.74 7.60 1bqbA1 ASP 140 H -0.14 0.04 -0.14 -0.55 8.40 7.61 1bqbA1 ASP 140 HA -0.05 0.23 0.57 -0.75 4.63 4.63 1bqbA1 ASP 140 HB2 -0.02 0.08 0.04 -0.04 2.71 2.77 1bqbA1 ASP 140 HB3 -0.07 0.19 0.12 -0.04 2.70 2.90 1bqbA1 VAL 141 H -0.03 0.08 -0.28 -0.55 8.24 7.45 1bqbA1 VAL 141 HA 0.01 0.08 0.40 -0.75 4.13 3.87 1bqbA1 VAL 141 HB 0.04 0.17 0.17 -0.04 2.12 2.45 1bqbA1 VAL 141 HG13 0.10 0.01 -0.12 -0.04 0.97 0.92 1bqbA1 VAL 141 HG23 -0.01 -0.03 0.03 -0.04 0.95 0.90 1bqbA1 VAL 142 H 0.05 0.48 -0.11 -0.55 8.24 8.11 1bqbA1 VAL 142 HA 0.30 0.00 0.35 -0.75 4.13 4.03 1bqbA1 VAL 142 HB 0.12 0.09 0.08 -0.04 2.12 2.37 1bqbA1 VAL 142 HG13 0.24 -0.02 -0.25 -0.04 0.97 0.90 1bqbA1 VAL 142 HG23 0.12 0.03 -0.02 -0.04 0.95 1.05 1bqbA1 ALA 143 H 0.07 0.50 -0.21 -0.55 8.40 8.21 1bqbA1 ALA 143 HA 0.14 -0.00 0.31 -0.75 4.34 4.03 1bqbA1 ALA 143 HB3 0.05 0.04 0.06 -0.04 1.41 1.51 1bqbA1 HIS 144 H 0.17 0.39 -0.30 -0.55 8.41 8.12 1bqbA1 HIS 144 HA -0.02 0.19 0.46 -0.75 4.63 4.51 1bqbA1 HIS 144 HB2 0.01 0.07 0.08 -0.04 3.26 3.38 1bqbA1 HIS 144 HB3 0.04 0.09 0.18 -0.04 3.20 3.46 1bqbA1 HIS 144 HD2 0.08 -0.02 -0.33 -0.04 6.97 6.65 1bqbA1 HIS 144 HE1 0.07 0.03 -0.09 -0.04 7.75 7.72 1bqbA1 GLU 145 H 0.22 0.54 -0.15 -0.55 8.60 8.67 1bqbA1 GLU 145 HA 0.28 0.01 0.40 -0.75 4.29 4.23 1bqbA1 GLU 145 HB2 0.21 0.12 0.06 -0.04 2.09 2.44 1bqbA1 GLU 145 HB3 0.21 -0.08 -0.16 -0.04 1.99 1.92 1bqbA1 GLU 145 HG2 0.19 0.26 -0.03 -0.04 2.34 2.72 1bqbA1 GLU 145 HG3 -0.01 -0.08 -0.15 -0.04 2.34 2.06 1bqbA1 ILE 146 H 0.10 0.64 -0.08 -0.55 8.25 8.36 1bqbA1 ILE 146 HA -0.25 -0.00 0.42 -0.75 4.18 3.60 1bqbA1 ILE 146 HB 0.12 -0.01 0.05 -0.04 1.89 2.01 1bqbA1 ILE 146 HG12 0.08 0.01 -0.07 -0.04 1.49 1.47 1bqbA1 ILE 146 HG13 -0.12 -0.00 -0.13 -0.04 1.21 0.91 1bqbA1 ILE 146 HG23 0.13 0.06 0.01 -0.04 0.93 1.10 1bqbA1 ILE 146 HD13 -0.05 -0.03 -0.00 -0.04 0.88 0.76 1bqbA1 THR 147 H -0.06 0.52 -0.36 -0.55 8.28 7.83 1bqbA1 THR 147 HA -0.17 -0.01 0.34 -0.75 4.39 3.80 1bqbA1 THR 147 HB -0.10 0.13 0.15 -0.04 4.32 4.45 1bqbA1 THR 147 HG23 0.05 0.01 -0.15 -0.04 1.22 1.08 1bqbA1 HIS 148 H -0.29 0.38 -0.38 -0.55 8.41 7.58 1bqbA1 HIS 148 HA -0.21 0.03 0.40 -0.75 4.63 4.10 1bqbA1 HIS 148 HB2 -0.24 0.31 0.20 -0.04 3.26 3.49 1bqbA1 HIS 148 HB3 -0.24 -0.06 -0.02 -0.04 3.20 2.84 1bqbA1 HIS 148 HD2 0.13 -0.10 0.03 -0.04 6.97 6.97 1bqbA1 HIS 148 HE1 0.18 -0.04 -0.22 -0.04 7.75 7.63 1bqbA1 GLY 149 H -1.19 0.33 -0.34 -0.55 8.43 6.68 1bqbA1 GLY 149 HA2 -1.11 0.02 0.39 -0.51 4.01 2.81 1bqbA1 GLY 149 HA3 -1.90 0.03 0.24 -0.51 4.01 1.86 1bqbA1 VAL 150 H -0.43 0.28 -0.11 -0.55 8.24 7.43 1bqbA1 VAL 150 HA -0.20 0.33 0.39 -0.75 4.13 3.89 1bqbA1 VAL 150 HB -0.30 0.05 0.15 -0.04 2.12 1.98 1bqbA1 VAL 150 HG13 -0.31 0.00 -0.12 -0.04 0.97 0.50 1bqbA1 VAL 150 HG23 -0.63 0.02 -0.02 -0.04 0.95 0.28 1bqbA1 THR 151 H -0.21 0.63 -0.16 -0.55 8.28 7.99 1bqbA1 THR 151 HA -0.18 -0.03 0.35 -0.75 4.39 3.78 1bqbA1 THR 151 HB -0.05 0.13 0.14 -0.04 4.32 4.50 1bqbA1 THR 151 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.04 1bqbA1 GLN 152 H -0.13 0.52 -0.23 -0.55 8.47 8.08 1bqbA1 GLN 152 HA 0.00 -0.06 0.33 -0.75 4.36 3.88 1bqbA1 GLN 152 HB2 0.04 -0.05 0.12 -0.04 2.15 2.23 1bqbA1 GLN 152 HB3 0.01 0.18 0.20 -0.04 2.02 2.37 1bqbA1 GLN 152 HG2 0.12 0.07 -0.25 -0.04 2.40 2.30 1bqbA1 GLN 152 HG3 0.11 -0.07 0.03 -0.04 2.39 2.41 1bqbA1 GLN 152 HE21 0.45 0.36 0.11 -0.04 6.97 7.85 1bqbA1 GLN 152 HE22 0.33 0.01 -0.04 -0.04 7.69 7.95 1bqbA1 GLN 153 H -0.05 0.42 -0.38 -0.55 8.47 7.92 1bqbA1 GLN 153 HA 0.01 0.06 0.55 -0.75 4.36 4.22 1bqbA1 GLN 153 HB2 -0.07 0.18 0.09 -0.04 2.15 2.31 1bqbA1 GLN 153 HB3 -0.06 -0.03 0.16 -0.04 2.02 2.05 1bqbA1 GLN 153 HG2 0.19 0.11 -0.05 -0.04 2.40 2.61 1bqbA1 GLN 153 HG3 0.03 -0.18 -0.15 -0.04 2.39 2.04 1bqbA1 GLN 153 HE21 0.06 -0.04 0.01 -0.04 6.97 6.96 1bqbA1 GLN 153 HE22 0.01 0.06 0.08 -0.04 7.69 7.79 1bqbA1 THR 154 H -0.10 0.25 -0.50 -0.55 8.28 7.39 1bqbA1 THR 154 HA -0.11 0.20 0.94 -0.75 4.39 4.66 1bqbA1 THR 154 HB -0.20 0.10 0.09 -0.04 4.32 4.26 1bqbA1 THR 154 HG23 -0.21 0.00 -0.14 -0.04 1.22 0.83 1bqbA1 ALA 155 H -0.16 0.07 0.14 -0.55 8.40 7.90 1bqbA1 ALA 155 HA -0.08 0.21 0.22 -0.75 4.34 3.93 1bqbA1 ALA 155 HB3 -0.13 -0.01 -0.08 -0.04 1.41 1.14 1bqbA1 ASN 156 H -0.07 0.55 -0.13 -0.55 8.53 8.33 1bqbA1 ASN 156 HA -0.01 -0.02 0.11 -0.75 4.76 4.09 1bqbA1 ASN 156 HB2 -0.01 0.27 -0.20 -0.04 2.88 2.90 1bqbA1 ASN 156 HB3 -0.01 -0.00 -0.05 -0.04 2.79 2.69 1bqbA1 ASN 156 HD21 0.02 -0.10 0.03 -0.04 7.03 6.94 1bqbA1 ASN 156 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73 1bqbA1 LEU 157 H -0.01 -0.01 -0.26 -0.55 8.37 7.53 1bqbA1 LEU 157 HA 0.03 0.16 0.42 -0.75 4.35 4.20 1bqbA1 LEU 157 HB2 0.08 -0.11 0.01 -0.04 1.64 1.58 1bqbA1 LEU 157 HB3 0.09 0.12 -0.04 -0.04 1.64 1.76 1bqbA1 LEU 157 HG -0.04 -0.03 -0.14 -0.04 1.64 1.39 1bqbA1 LEU 157 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.74 1bqbA1 LEU 157 HD23 0.06 0.03 -0.01 -0.04 0.89 0.93 1bqbA1 GLU 158 H 0.05 0.66 0.40 -0.55 8.60 9.15 1bqbA1 GLU 158 HA 0.08 0.05 0.43 -0.75 4.29 4.10 1bqbA1 GLU 158 HB2 0.04 -0.03 0.19 -0.04 2.09 2.25 1bqbA1 GLU 158 HB3 0.05 -0.07 -0.02 -0.04 1.99 1.91 1bqbA1 GLU 158 HG2 0.04 -0.00 0.05 -0.04 2.34 2.39 1bqbA1 GLU 158 HG3 0.03 0.12 0.08 -0.04 2.34 2.54 1bqbA1 TYR 159 H 0.18 0.15 0.12 -0.55 8.29 8.20 1bqbA1 TYR 159 HA 0.03 0.09 0.55 -0.75 4.56 4.48 1bqbA1 TYR 159 HB2 0.01 0.08 0.15 -0.04 3.06 3.25 1bqbA1 TYR 159 HB3 0.01 -0.03 0.26 -0.04 2.98 3.18 1bqbA1 TYR 159 HD2 0.02 0.03 0.01 -0.04 7.15 7.17 1bqbA1 TYR 159 HE2 0.09 -0.03 -0.06 -0.04 6.85 6.82 1bqbA1 LYS 160 H -0.02 0.48 0.03 -0.55 8.42 8.36 1bqbA1 LYS 160 HA -0.08 0.25 0.62 -0.75 4.32 4.35 1bqbA1 LYS 160 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 1bqbA1 LYS 160 HB3 0.04 0.15 -0.10 -0.04 1.79 1.83 1bqbA1 LYS 160 HG2 0.04 -0.07 -0.30 -0.04 1.46 1.09 1bqbA1 LYS 160 HG3 0.01 -0.06 -0.17 -0.04 1.46 1.21 1bqbA1 LYS 160 HD2 0.03 0.01 -0.06 -0.04 1.69 1.62 1bqbA1 LYS 160 HD3 0.04 0.02 -0.09 -0.04 1.68 1.61 1bqbA1 LYS 160 HE2 0.02 0.02 -0.04 -0.04 2.99 2.96 1bqbA1 LYS 160 HE3 0.02 0.00 -0.05 -0.04 2.99 2.93 1bqbA1 ASP 161 H -0.04 0.60 0.32 -0.55 8.40 8.74 1bqbA1 ASP 161 HA 0.00 0.22 0.41 -0.75 4.63 4.51 1bqbA1 ASP 161 HB2 -0.01 0.08 -0.01 -0.04 2.71 2.73 1bqbA1 ASP 161 HB3 0.01 -0.07 0.27 -0.04 2.70 2.87 1bqbA1 GLN 162 H -0.08 0.16 0.25 -0.55 8.47 8.25 1bqbA1 GLN 162 HA -0.25 0.09 0.45 -0.75 4.36 3.90 1bqbA1 GLN 162 HB2 -0.24 0.05 0.24 -0.04 2.15 2.16 1bqbA1 GLN 162 HB3 -0.55 -0.13 0.12 -0.04 2.02 1.42 1bqbA1 GLN 162 HG2 -1.03 0.06 0.08 -0.04 2.40 1.47 1bqbA1 GLN 162 HG3 -0.37 0.05 0.12 -0.04 2.39 2.15 1bqbA1 GLN 162 HE21 -0.29 0.02 0.07 -0.04 6.97 6.72 1bqbA1 GLN 162 HE22 -0.56 0.08 0.06 -0.04 7.69 7.23 1bqbA1 SER 163 H -0.02 0.16 0.06 -0.55 8.46 8.11 1bqbA1 SER 163 HA 0.10 0.12 0.50 -0.75 4.49 4.46 1bqbA1 SER 163 HB2 0.06 0.00 0.18 -0.04 3.95 4.14 1bqbA1 SER 163 HB3 0.03 0.09 0.05 -0.04 3.93 4.07 1bqbA1 GLY 164 H -0.02 0.40 -0.46 -0.55 8.43 7.80 1bqbA1 GLY 164 HA2 -0.05 0.14 0.38 -0.51 4.01 3.97 1bqbA1 GLY 164 HA3 -0.20 -0.05 0.13 -0.51 4.01 3.37 1bqbA1 ALA 165 H 0.02 0.53 -0.19 -0.55 8.40 8.21 1bqbA1 ALA 165 HA -0.00 0.13 0.47 -0.75 4.34 4.18 1bqbA1 ALA 165 HB3 0.23 0.01 -0.10 -0.04 1.41 1.52 1bqbA1 LEU 166 H 0.26 0.50 -0.31 -0.55 8.37 8.28 1bqbA1 LEU 166 HA 0.31 -0.01 0.49 -0.75 4.35 4.38 1bqbA1 LEU 166 HB2 0.29 0.21 0.13 -0.04 1.64 2.23 1bqbA1 LEU 166 HB3 0.43 -0.02 -0.10 -0.04 1.64 1.90 1bqbA1 LEU 166 HG 0.72 -0.01 -0.09 -0.04 1.64 2.21 1bqbA1 LEU 166 HD13 0.32 0.03 -0.31 -0.04 0.93 0.93 1bqbA1 LEU 166 HD23 0.41 -0.02 -0.05 -0.04 0.89 1.19 1bqbA1 ASN 167 H 0.18 0.57 -0.15 -0.55 8.53 8.58 1bqbA1 ASN 167 HA 0.23 -0.01 0.38 -0.75 4.76 4.61 1bqbA1 ASN 167 HB2 0.19 0.15 0.00 -0.04 2.88 3.18 1bqbA1 ASN 167 HB3 0.24 0.07 0.14 -0.04 2.79 3.20 1bqbA1 ASN 167 HD21 0.15 -0.05 -0.06 -0.04 7.03 7.03 1bqbA1 ASN 167 HD22 0.21 0.39 -0.12 -0.04 7.74 8.17 1bqbA1 GLU 168 H 0.12 0.59 -0.15 -0.55 8.60 8.62 1bqbA1 GLU 168 HA 0.17 -0.01 0.29 -0.75 4.29 3.98 1bqbA1 GLU 168 HB2 -0.00 0.15 0.15 -0.04 2.09 2.34 1bqbA1 GLU 168 HB3 0.05 -0.03 -0.09 -0.04 1.99 1.88 1bqbA1 GLU 168 HG2 -0.12 0.02 -0.07 -0.04 2.34 2.13 1bqbA1 GLU 168 HG3 -0.40 -0.02 -0.26 -0.04 2.34 1.62 1bqbA1 SER 169 H 0.11 0.58 -0.20 -0.55 8.46 8.40 1bqbA1 SER 169 HA -0.00 -0.03 0.36 -0.75 4.49 4.07 1bqbA1 SER 169 HB2 0.01 0.11 0.16 -0.04 3.95 4.19 1bqbA1 SER 169 HB3 0.06 0.06 0.14 -0.04 3.93 4.15 1bqbA1 PHE 170 H 0.32 0.75 -0.18 -0.55 8.34 8.68 1bqbA1 PHE 170 HA 0.18 -0.03 0.42 -0.75 4.62 4.44 1bqbA1 PHE 170 HB2 0.12 0.20 0.15 -0.04 3.15 3.57 1bqbA1 PHE 170 HB3 0.17 -0.03 -0.04 -0.04 3.06 3.13 1bqbA1 PHE 170 HD2 0.39 0.11 -0.04 -0.04 7.28 7.70 1bqbA1 PHE 170 HE2 0.37 0.03 -0.04 -0.04 7.38 7.71 1bqbA1 PHE 170 HZ 0.19 -0.02 -0.05 -0.04 7.32 7.40 1bqbA1 SER 171 H -0.00 0.50 -0.25 -0.55 8.46 8.16 1bqbA1 SER 171 HA -0.10 0.01 0.40 -0.75 4.49 4.04 1bqbA1 SER 171 HB2 -0.78 0.17 0.15 -0.04 3.95 3.45 1bqbA1 SER 171 HB3 -1.62 -0.15 0.04 -0.04 3.93 2.16 1bqbA1 ASP 172 H -0.01 0.48 -0.22 -0.55 8.40 8.10 1bqbA1 ASP 172 HA 0.16 -0.01 0.47 -0.75 4.63 4.51 1bqbA1 ASP 172 HB2 -0.00 0.14 0.10 -0.04 2.71 2.91 1bqbA1 ASP 172 HB3 -0.01 -0.05 -0.13 -0.04 2.70 2.47 1bqbA1 VAL 173 H -0.12 0.71 -0.05 -0.55 8.24 8.24 1bqbA1 VAL 173 HA -0.39 0.03 0.42 -0.75 4.13 3.43 1bqbA1 VAL 173 HB -0.37 0.09 0.13 -0.04 2.12 1.93 1bqbA1 VAL 173 HG13 -1.14 -0.01 -0.15 -0.04 0.97 -0.38 1bqbA1 VAL 173 HG23 -0.42 0.05 -0.02 -0.04 0.95 0.52 1bqbA1 PHE 174 H 0.09 0.67 -0.08 -0.55 8.34 8.47 1bqbA1 PHE 174 HA -0.03 0.03 0.44 -0.75 4.62 4.30 1bqbA1 PHE 174 HB2 0.14 0.16 0.08 -0.04 3.15 3.48 1bqbA1 PHE 174 HB3 0.15 -0.03 -0.02 -0.04 3.06 3.12 1bqbA1 PHE 174 HD2 0.38 0.09 0.00 -0.04 7.28 7.71 1bqbA1 PHE 174 HE2 0.64 0.02 -0.09 -0.04 7.38 7.91 1bqbA1 PHE 174 HZ 0.48 0.01 -0.15 -0.04 7.32 7.62 1bqbA1 GLY 175 H 0.02 0.30 -0.62 -0.55 8.43 7.59 1bqbA1 GLY 175 HA2 0.01 -0.07 0.34 -0.51 4.01 3.78 1bqbA1 GLY 175 HA3 0.03 0.10 0.30 -0.51 4.01 3.93 1bqbA1 TYR 176 H -0.11 0.42 -0.39 -0.55 8.29 7.67 1bqbA1 TYR 176 HA -0.18 0.08 0.34 -0.75 4.56 4.05 1bqbA1 TYR 176 HB2 -0.18 -0.06 0.04 -0.04 3.06 2.82 1bqbA1 TYR 176 HB3 -0.47 0.20 0.16 -0.04 2.98 2.82 1bqbA1 TYR 176 HD2 -0.42 0.14 -0.04 -0.04 7.15 6.79 1bqbA1 TYR 176 HE2 -0.35 -0.05 -0.19 -0.04 6.85 6.22 1bqbA1 PHE 177 H -0.50 0.44 -0.11 -0.55 8.34 7.62 1bqbA1 PHE 177 HA -0.49 -0.00 0.31 -0.75 4.62 3.68 1bqbA1 PHE 177 HB2 -0.36 0.06 0.07 -0.04 3.15 2.88 1bqbA1 PHE 177 HB3 -0.25 -0.02 -0.01 -0.04 3.06 2.73 1bqbA1 PHE 177 HD2 -0.50 -0.01 -0.07 -0.04 7.28 6.66 1bqbA1 PHE 177 HE2 -0.33 -0.03 -0.11 -0.04 7.38 6.87 1bqbA1 PHE 177 HZ -0.23 -0.02 -0.24 -0.04 7.32 6.78 1bqbA1 VAL 178 H -0.30 0.38 -0.48 -0.55 8.24 7.29 1bqbA1 VAL 178 HA -0.40 0.07 0.57 -0.75 4.13 3.62 1bqbA1 VAL 178 HB -0.16 0.07 0.11 -0.04 2.12 2.10 1bqbA1 VAL 178 HG13 -0.08 -0.03 -0.17 -0.04 0.97 0.64 1bqbA1 VAL 178 HG23 -0.33 0.01 -0.01 -0.04 0.95 0.58 1bqbA1 ASP 179 H -0.22 0.65 0.01 -0.55 8.40 8.30 1bqbA1 ASP 179 HA -0.16 0.05 0.66 -0.75 4.63 4.44 1bqbA1 ASP 179 HB2 -0.13 -0.16 0.04 -0.04 2.71 2.41 1bqbA1 ASP 179 HB3 -0.12 0.18 0.24 -0.04 2.70 2.96 1bqbA1 ASP 180 H -0.29 0.32 -0.34 -0.55 8.40 7.55 1bqbA1 ASP 180 HA -0.95 0.21 0.40 -0.75 4.63 3.55 1bqbA1 ASP 180 HB2 -0.48 -0.11 0.13 -0.04 2.71 2.21 1bqbA1 ASP 180 HB3 -0.57 0.17 0.02 -0.04 2.70 2.27 1bqbA1 GLU 181 H -0.16 0.09 -0.49 -0.55 8.60 7.50 1bqbA1 GLU 181 HA -0.07 0.14 0.59 -0.75 4.29 4.20 1bqbA1 GLU 181 HB2 -0.04 -0.01 0.08 -0.04 2.09 2.09 1bqbA1 GLU 181 HB3 -0.06 0.00 0.03 -0.04 1.99 1.92 1bqbA1 GLU 181 HG2 -0.08 -0.03 -0.06 -0.04 2.34 2.12 1bqbA1 GLU 181 HG3 -0.05 0.03 -0.24 -0.04 2.34 2.04 1bqbA1 ASP 182 H -0.09 0.44 -0.02 -0.55 8.40 8.18 1bqbA1 ASP 182 HA -0.04 0.14 0.51 -0.75 4.63 4.48 1bqbA1 ASP 182 HB2 0.03 -0.12 0.11 -0.04 2.71 2.70 1bqbA1 ASP 182 HB3 0.00 0.17 -0.12 -0.04 2.70 2.71 1bqbA1 PHE 183 H 0.15 0.15 0.11 -0.55 8.34 8.20 1bqbA1 PHE 183 HA 0.01 0.31 0.77 -0.75 4.62 4.95 1bqbA1 PHE 183 HB2 -0.03 0.03 0.11 -0.04 3.15 3.21 1bqbA1 PHE 183 HB3 -0.11 -0.27 0.23 -0.04 3.06 2.87 1bqbA1 PHE 183 HD2 -0.18 -0.02 -0.03 -0.04 7.28 7.01 1bqbA1 PHE 183 HE2 -0.37 0.03 -0.08 -0.04 7.38 6.91 1bqbA1 PHE 183 HZ -0.16 0.02 -0.09 -0.04 7.32 7.05 1bqbA1 LEU 184 H 0.06 0.10 -0.25 -0.55 8.37 7.74 1bqbA1 LEU 184 HA 0.01 0.27 1.00 -0.75 4.35 4.88 1bqbA1 LEU 184 HB2 -0.00 -0.08 -0.06 -0.04 1.64 1.46 1bqbA1 LEU 184 HB3 -0.07 0.04 -0.02 -0.04 1.64 1.55 1bqbA1 LEU 184 HG 0.08 -0.13 -0.08 -0.04 1.64 1.48 1bqbA1 LEU 184 HD13 0.06 0.03 -0.16 -0.04 0.93 0.82 1bqbA1 LEU 184 HD23 0.15 0.02 -0.15 -0.04 0.89 0.87 1bqbA1 MET 185 H -0.13 0.60 0.27 -0.55 8.47 8.67 1bqbA1 MET 185 HA -0.04 0.17 0.95 -0.75 4.52 4.85 1bqbA1 MET 185 HB2 -0.03 0.12 -0.11 -0.04 2.15 2.08 1bqbA1 MET 185 HB3 -0.10 -0.04 0.10 -0.04 2.03 1.95 1bqbA1 MET 185 HG2 -0.10 0.08 -0.11 -0.04 2.63 2.45 1bqbA1 MET 185 HG3 -0.10 -0.06 -0.33 -0.04 2.56 2.03 1bqbA1 MET 185 HE3 0.04 0.05 -0.05 -0.04 2.10 2.10 1bqbA1 GLY 186 H -0.04 0.15 0.11 -0.55 8.43 8.10 1bqbA1 GLY 186 HA2 0.01 -0.05 0.32 -0.51 4.01 3.78 1bqbA1 GLY 186 HA3 0.01 0.17 0.42 -0.51 4.01 4.09 1bqbA1 GLU 187 H -0.03 0.11 -0.27 -0.55 8.60 7.86 1bqbA1 GLU 187 HA 0.03 0.25 0.36 -0.75 4.29 4.19 1bqbA1 GLU 187 HB2 0.02 0.15 0.05 -0.04 2.09 2.27 1bqbA1 GLU 187 HB3 -0.02 -0.03 -0.01 -0.04 1.99 1.89 1bqbA1 GLU 187 HG2 -0.00 0.01 -0.16 -0.04 2.34 2.14 1bqbA1 GLU 187 HG3 0.00 0.07 -0.08 -0.04 2.34 2.29 1bqbA1 ASP 188 H 0.01 -0.11 -0.32 -0.55 8.40 7.43 1bqbA1 ASP 188 HA 0.03 0.20 0.41 -0.75 4.63 4.50 1bqbA1 ASP 188 HB2 -0.00 -0.18 -0.00 -0.04 2.71 2.49 1bqbA1 ASP 188 HB3 0.02 0.10 -0.01 -0.04 2.70 2.77 1bqbA1 VAL 189 H 0.11 0.16 -0.23 -0.55 8.24 7.73 1bqbA1 VAL 189 HA 0.10 0.24 0.87 -0.75 4.13 4.60 1bqbA1 VAL 189 HB 0.21 -0.01 -0.15 -0.04 2.12 2.13 1bqbA1 VAL 189 HG13 0.07 -0.03 -0.37 -0.04 0.97 0.60 1bqbA1 VAL 189 HG23 0.20 -0.01 -0.08 -0.04 0.95 1.02 1bqbA1 TYR 190 H 0.21 0.32 0.00 -0.55 8.29 8.27 1bqbA1 TYR 190 HA -0.33 0.08 0.63 -0.75 4.56 4.19 1bqbA1 TYR 190 HB2 -0.03 -0.10 0.02 -0.04 3.06 2.91 1bqbA1 TYR 190 HB3 -0.10 0.03 -0.10 -0.04 2.98 2.78 1bqbA1 TYR 190 HD2 -0.72 -0.05 -0.19 -0.04 7.15 6.14 1bqbA1 TYR 190 HE2 -0.27 -0.04 -0.04 -0.04 6.85 6.46 1bqbA1 THR 191 H -0.80 0.73 0.23 -0.55 8.28 7.89 1bqbA1 THR 191 HA -0.37 0.31 0.29 -0.75 4.39 3.87 1bqbA1 THR 191 HB -0.28 -0.03 0.11 -0.04 4.32 4.07 1bqbA1 THR 191 HG23 -0.95 -0.03 0.05 -0.04 1.22 0.24 1bqbA1 PRO 192 HA -0.03 0.04 0.29 -0.51 4.44 4.24 1bqbA1 PRO 192 HB2 -0.01 0.02 -0.08 -0.04 2.28 2.17 1bqbA1 PRO 192 HB3 0.01 -0.02 -0.05 -0.04 2.02 1.92 1bqbA1 PRO 192 HG2 -0.04 0.18 -0.12 -0.04 2.03 2.01 1bqbA1 PRO 192 HG3 0.01 -0.08 -0.36 -0.04 2.03 1.56 1bqbA1 PRO 192 HD2 -0.14 0.12 -0.47 -0.04 3.68 3.15 1bqbA1 PRO 192 HD3 -0.03 0.22 -0.34 -0.04 3.65 3.46 1bqbA1 GLY 193 H -0.02 0.12 0.06 -0.55 8.43 8.05 1bqbA1 GLY 193 HA2 -0.02 -0.05 0.34 -0.51 4.01 3.78 1bqbA1 GLY 193 HA3 -0.03 0.16 0.59 -0.51 4.01 4.22 1bqbA1 LYS 194 H -0.06 0.61 -0.53 -0.55 8.42 7.88 1bqbA1 LYS 194 HA -0.03 0.04 0.85 -0.75 4.32 4.43 1bqbA1 LYS 194 HB2 -0.07 -0.05 -0.04 -0.04 1.87 1.67 1bqbA1 LYS 194 HB3 -0.11 0.17 0.13 -0.04 1.79 1.95 1bqbA1 LYS 194 HG2 -0.02 0.06 -0.24 -0.04 1.46 1.22 1bqbA1 LYS 194 HG3 -0.02 -0.04 -0.01 -0.04 1.46 1.34 1bqbA1 LYS 194 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.52 1bqbA1 LYS 194 HD3 -0.10 -0.01 -0.04 -0.04 1.68 1.49 1bqbA1 LYS 194 HE2 0.01 0.02 -0.07 -0.04 2.99 2.90 1bqbA1 LYS 194 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1bqbA1 GLU 195 H -0.01 0.13 0.11 -0.55 8.60 8.28 1bqbA1 GLU 195 HA 0.01 0.11 0.47 -0.75 4.29 4.12 1bqbA1 GLU 195 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 1bqbA1 GLU 195 HB3 0.00 0.02 0.07 -0.04 1.99 2.04 1bqbA1 GLU 195 HG2 0.00 0.00 0.07 -0.04 2.34 2.38 1bqbA1 GLU 195 HG3 0.01 0.03 -0.26 -0.04 2.34 2.08 1bqbA1 GLY 196 H 0.03 0.10 0.14 -0.55 8.43 8.16 1bqbA1 GLY 196 HA2 0.06 -0.04 0.33 -0.51 4.01 3.85 1bqbA1 GLY 196 HA3 0.05 0.10 0.41 -0.51 4.01 4.07 1bqbA1 ASP 197 H 0.08 0.24 -0.19 -0.55 8.40 7.98 1bqbA1 ASP 197 HA 0.29 0.22 0.99 -0.75 4.63 5.37 1bqbA1 ASP 197 HB2 0.30 -0.03 0.10 -0.04 2.71 3.03 1bqbA1 ASP 197 HB3 0.20 0.02 -0.10 -0.04 2.70 2.79 1bqbA1 ALA 198 H -0.26 0.44 0.16 -0.55 8.40 8.19 1bqbA1 ALA 198 HA -0.11 0.07 0.29 -0.75 4.34 3.84 1bqbA1 ALA 198 HB3 -0.32 0.03 -0.14 -0.04 1.41 0.94 1bqbA1 LEU 199 H -0.39 0.52 0.27 -0.55 8.37 8.23 1bqbA1 LEU 199 HA -0.70 0.14 0.65 -0.75 4.35 3.68 1bqbA1 LEU 199 HB2 -0.22 -0.02 0.10 -0.04 1.64 1.46 1bqbA1 LEU 199 HB3 -0.21 0.02 -0.01 -0.04 1.64 1.40 1bqbA1 LEU 199 HG -0.15 -0.04 0.04 -0.04 1.64 1.45 1bqbA1 LEU 199 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.81 1bqbA1 LEU 199 HD23 -0.35 0.02 -0.02 -0.04 0.89 0.50 1bqbA1 ARG 200 H -0.37 0.11 0.19 -0.55 8.46 7.85 1bqbA1 ARG 200 HA -0.11 0.26 0.63 -0.75 4.34 4.37 1bqbA1 ARG 200 HB2 -0.08 -0.13 -0.09 -0.04 1.90 1.57 1bqbA1 ARG 200 HB3 -0.03 0.05 -0.06 -0.04 1.80 1.72 1bqbA1 ARG 200 HG2 -0.02 0.20 -0.01 -0.04 1.67 1.80 1bqbA1 ARG 200 HG3 -0.09 -0.11 -0.50 -0.04 1.67 0.93 1bqbA1 ARG 200 HD2 0.01 0.00 -0.12 -0.04 3.22 3.07 1bqbA1 ARG 200 HD3 0.04 0.12 -0.05 -0.04 3.22 3.29 1bqbA1 SER 201 H 0.14 0.33 0.07 -0.55 8.46 8.45 1bqbA1 SER 201 HA 0.06 0.22 0.90 -0.75 4.49 4.91 1bqbA1 SER 201 HB2 0.46 0.06 -0.13 -0.04 3.95 4.30 1bqbA1 SER 201 HB3 0.21 0.18 -0.13 -0.04 3.93 4.15 1bqbA1 MET 202 H -0.00 0.74 0.24 -0.55 8.47 8.90 1bqbA1 MET 202 HA -0.14 0.12 0.50 -0.75 4.52 4.25 1bqbA1 MET 202 HB2 0.04 -0.00 0.12 -0.04 2.15 2.26 1bqbA1 MET 202 HB3 -0.14 0.07 -0.02 -0.04 2.03 1.91 1bqbA1 MET 202 HG2 -0.08 -0.03 -0.11 -0.04 2.63 2.37 1bqbA1 MET 202 HG3 -0.01 -0.01 -0.14 -0.04 2.56 2.36 1bqbA1 MET 202 HE3 -0.22 0.01 -0.04 -0.04 2.10 1.80 1bqbA1 SER 203 H -0.29 0.03 -0.02 -0.55 8.46 7.63 1bqbA1 SER 203 HA -1.90 0.17 0.51 -0.75 4.49 2.51 1bqbA1 SER 203 HB2 -0.71 0.06 0.01 -0.04 3.95 3.27 1bqbA1 SER 203 HB3 -0.85 -0.00 0.06 -0.04 3.93 3.09 1bqbA1 ASN 204 H -0.21 -0.04 -0.44 -0.55 8.53 7.29 1bqbA1 ASN 204 HA -0.21 0.22 0.58 -0.75 4.76 4.61 1bqbA1 ASN 204 HB2 -0.18 0.12 -0.20 -0.04 2.88 2.58 1bqbA1 ASN 204 HB3 -0.14 -0.04 0.05 -0.04 2.79 2.62 1bqbA1 ASN 204 HD21 -0.13 0.04 -0.03 -0.04 7.03 6.86 1bqbA1 ASN 204 HD22 -0.14 0.03 -0.01 -0.04 7.74 7.58 1bqbA1 PRO 205 HA -0.00 0.06 0.39 -0.51 4.44 4.38 1bqbA1 PRO 205 HB2 -0.07 0.06 -0.31 -0.04 2.28 1.92 1bqbA1 PRO 205 HB3 -0.05 -0.02 -0.02 -0.04 2.02 1.88 1bqbA1 PRO 205 HG2 -0.13 0.13 0.04 -0.04 2.03 2.04 1bqbA1 PRO 205 HG3 -0.13 0.11 0.07 -0.04 2.03 2.04 1bqbA1 PRO 205 HD2 -0.14 0.05 0.02 -0.04 3.68 3.57 1bqbA1 PRO 205 HD3 -0.23 0.22 -0.39 -0.04 3.65 3.21 1bqbA1 GLU 206 H -0.08 0.11 -0.22 -0.55 8.60 7.86 1bqbA1 GLU 206 HA -0.05 0.15 0.38 -0.75 4.29 4.02 1bqbA1 GLU 206 HB2 -0.09 -0.03 -0.01 -0.04 2.09 1.92 1bqbA1 GLU 206 HB3 -0.07 0.02 -0.03 -0.04 1.99 1.86 1bqbA1 GLU 206 HG2 -0.05 -0.00 0.00 -0.04 2.34 2.25 1bqbA1 GLU 206 HG3 -0.04 0.15 0.04 -0.04 2.34 2.45 1bqbA1 GLN 207 H -0.16 0.33 -0.38 -0.55 8.47 7.70 1bqbA1 GLN 207 HA -0.30 0.02 0.35 -0.75 4.36 3.68 1bqbA1 GLN 207 HB2 -0.29 -0.04 0.11 -0.04 2.15 1.88 1bqbA1 GLN 207 HB3 -0.52 0.04 0.05 -0.04 2.02 1.55 1bqbA1 GLN 207 HG2 -1.56 0.02 -0.14 -0.04 2.40 0.68 1bqbA1 GLN 207 HG3 -0.47 -0.01 0.06 -0.04 2.39 1.93 1bqbA1 GLN 207 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.87 1bqbA1 GLN 207 HE22 -0.29 0.06 -0.04 -0.04 7.69 7.38 1bqbA1 PHE 208 H -0.06 0.39 -0.34 -0.55 8.34 7.77 1bqbA1 PHE 208 HA -0.04 0.22 0.91 -0.75 4.62 4.96 1bqbA1 PHE 208 HB2 -0.06 -0.10 0.09 -0.04 3.15 3.04 1bqbA1 PHE 208 HB3 -0.07 0.15 0.15 -0.04 3.06 3.24 1bqbA1 PHE 208 HD2 -0.05 -0.02 -0.13 -0.04 7.28 7.03 1bqbA1 PHE 208 HE2 -0.01 -0.04 -0.12 -0.04 7.38 7.17 1bqbA1 PHE 208 HZ -0.01 0.07 -0.11 -0.04 7.32 7.23 1bqbA1 GLY 209 H -0.04 0.54 -0.20 -0.55 8.43 8.19 1bqbA1 GLY 209 HA2 -0.01 0.00 0.30 -0.51 4.01 3.79 1bqbA1 GLY 209 HA3 0.02 0.04 0.46 -0.51 4.01 4.02 1bqbA1 GLN 210 H -0.00 0.32 -0.17 -0.55 8.47 8.07 1bqbA1 GLN 210 HA -0.01 0.21 0.96 -0.75 4.36 4.77 1bqbA1 GLN 210 HB2 0.00 -0.04 -0.00 -0.04 2.15 2.07 1bqbA1 GLN 210 HB3 -0.02 0.05 0.04 -0.04 2.02 2.05 1bqbA1 GLN 210 HG2 0.00 0.04 0.16 -0.04 2.40 2.56 1bqbA1 GLN 210 HG3 0.03 0.07 -0.13 -0.04 2.39 2.32 1bqbA1 GLN 210 HE21 0.02 -0.16 -0.15 -0.04 6.97 6.63 1bqbA1 GLN 210 HE22 0.02 0.24 0.05 -0.04 7.69 7.96 1bqbA1 PRO 211 HA -0.01 0.06 0.53 -0.51 4.44 4.50 1bqbA1 PRO 211 HB2 0.02 -0.04 -0.14 -0.04 2.28 2.09 1bqbA1 PRO 211 HB3 -0.01 0.24 0.02 -0.04 2.02 2.24 1bqbA1 PRO 211 HG2 -0.03 -0.08 -0.01 -0.04 2.03 1.86 1bqbA1 PRO 211 HG3 -0.08 -0.03 -0.03 -0.04 2.03 1.85 1bqbA1 PRO 211 HD2 -0.04 0.37 0.21 -0.04 3.68 4.18 1bqbA1 PRO 211 HD3 -0.04 0.16 0.09 -0.04 3.65 3.83 1bqbA1 SER 212 H 0.00 0.10 0.14 -0.55 8.46 8.16 1bqbA1 SER 212 HA -0.08 0.28 0.63 -0.75 4.49 4.56 1bqbA1 SER 212 HB2 -0.10 0.08 0.15 -0.04 3.95 4.04 1bqbA1 SER 212 HB3 -0.08 -0.07 -0.06 -0.04 3.93 3.68 1bqbA1 HIS 213 H 0.08 0.08 0.06 -0.55 8.41 8.08 1bqbA1 HIS 213 HA -0.03 0.38 0.85 -0.75 4.63 5.07 1bqbA1 HIS 213 HB2 -0.03 0.12 -0.17 -0.04 3.26 3.14 1bqbA1 HIS 213 HB3 -0.00 -0.10 -0.00 -0.04 3.20 3.05 1bqbA1 HIS 213 HD2 -0.02 0.21 0.00 -0.04 6.97 7.12 1bqbA1 HIS 213 HE1 0.02 0.04 -0.01 -0.04 7.75 7.76 1bqbA1 MET 214 H -0.31 0.76 0.26 -0.55 8.47 8.64 1bqbA1 MET 214 HA 0.18 0.00 0.38 -0.75 4.52 4.33 1bqbA1 MET 214 HB2 0.00 0.09 0.18 -0.04 2.15 2.38 1bqbA1 MET 214 HB3 0.08 -0.02 0.06 -0.04 2.03 2.11 1bqbA1 MET 214 HG2 0.01 0.14 -0.07 -0.04 2.63 2.66 1bqbA1 MET 214 HG3 0.07 0.05 -0.06 -0.04 2.56 2.57 1bqbA1 MET 214 HE3 -0.22 -0.01 0.04 -0.04 2.10 1.87 1bqbA1 LYS 215 H 0.71 0.11 -0.35 -0.55 8.42 8.33 1bqbA1 LYS 215 HA 0.16 0.10 0.43 -0.75 4.32 4.25 1bqbA1 LYS 215 HB2 0.03 0.03 0.10 -0.04 1.87 1.99 1bqbA1 LYS 215 HB3 0.08 0.01 0.06 -0.04 1.79 1.90 1bqbA1 LYS 215 HG2 -0.02 -0.11 -0.10 -0.04 1.46 1.19 1bqbA1 LYS 215 HG3 -0.02 0.04 -0.25 -0.04 1.46 1.18 1bqbA1 LYS 215 HD2 -0.16 0.01 -0.03 -0.04 1.69 1.47 1bqbA1 LYS 215 HD3 -0.53 0.01 -0.02 -0.04 1.68 1.10 1bqbA1 LYS 215 HE2 -0.43 -0.03 -0.05 -0.04 2.99 2.43 1bqbA1 LYS 215 HE3 -0.16 -0.00 -0.05 -0.04 2.99 2.73 1bqbA1 ASP 216 H 0.17 0.44 -0.43 -0.55 8.40 8.03 1bqbA1 ASP 216 HA 0.08 0.22 0.81 -0.75 4.63 4.98 1bqbA1 ASP 216 HB2 0.06 -0.07 0.09 -0.04 2.71 2.75 1bqbA1 ASP 216 HB3 0.03 0.00 0.14 -0.04 2.70 2.83 1bqbA1 TYR 217 H 0.22 0.42 -0.23 -0.55 8.29 8.14 1bqbA1 TYR 217 HA -0.04 -0.05 0.39 -0.75 4.56 4.11 1bqbA1 TYR 217 HB2 -0.02 0.00 0.19 -0.04 3.06 3.19 1bqbA1 TYR 217 HB3 -0.16 0.04 0.09 -0.04 2.98 2.91 1bqbA1 TYR 217 HD2 -0.74 -0.02 -0.21 -0.04 7.15 6.15 1bqbA1 TYR 217 HE2 -0.35 -0.03 -0.04 -0.04 6.85 6.39 1bqbA1 VAL 218 H -0.57 0.07 0.16 -0.55 8.24 7.36 1bqbA1 VAL 218 HA -0.07 0.17 0.72 -0.75 4.13 4.21 1bqbA1 VAL 218 HB -0.24 -0.09 0.16 -0.04 2.12 1.92 1bqbA1 VAL 218 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.67 1bqbA1 VAL 218 HG23 -0.08 0.04 0.01 -0.04 0.95 0.87 1bqbA1 TYR 219 H 0.17 0.25 0.15 -0.55 8.29 8.31 1bqbA1 TYR 219 HA 0.10 0.09 0.72 -0.75 4.56 4.73 1bqbA1 TYR 219 HB2 0.07 0.01 0.19 -0.04 3.06 3.29 1bqbA1 TYR 219 HB3 0.07 -0.01 0.04 -0.04 2.98 3.03 1bqbA1 TYR 219 HD2 0.13 0.03 0.03 -0.04 7.15 7.29 1bqbA1 TYR 219 HE2 0.04 0.01 -0.00 -0.04 6.85 6.85 1bqbA1 THR 220 H 0.06 0.33 0.18 -0.55 8.28 8.30 1bqbA1 THR 220 HA 0.07 0.16 0.60 -0.75 4.39 4.46 1bqbA1 THR 220 HB 0.02 0.14 -0.28 -0.04 4.32 4.16 1bqbA1 THR 220 HG23 -0.03 0.04 -0.35 -0.04 1.22 0.85 1bqbA1 GLU 221 H 0.03 0.09 0.19 -0.55 8.60 8.37 1bqbA1 GLU 221 HA 0.04 0.21 0.88 -0.75 4.29 4.67 1bqbA1 GLU 221 HB2 0.03 -0.01 0.14 -0.04 2.09 2.21 1bqbA1 GLU 221 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 1bqbA1 GLU 221 HG2 0.04 0.05 0.01 -0.04 2.34 2.40 1bqbA1 GLU 221 HG3 0.04 -0.01 -0.07 -0.04 2.34 2.26 1bqbA1 LYS 222 H 0.03 0.00 0.12 -0.55 8.42 8.02 1bqbA1 LYS 222 HA 0.03 0.11 0.38 -0.75 4.32 4.08 1bqbA1 LYS 222 HB2 0.02 0.03 0.00 -0.04 1.87 1.88 1bqbA1 LYS 222 HB3 0.03 0.03 0.12 -0.04 1.79 1.93 1bqbA1 LYS 222 HG2 0.02 -0.13 0.15 -0.04 1.46 1.47 1bqbA1 LYS 222 HG3 0.02 0.10 0.06 -0.04 1.46 1.60 1bqbA1 LYS 222 HD2 0.02 0.05 0.06 -0.04 1.69 1.78 1bqbA1 LYS 222 HD3 0.03 -0.02 0.05 -0.04 1.68 1.69 1bqbA1 LYS 222 HE2 0.02 0.05 0.02 -0.04 2.99 3.04 1bqbA1 LYS 222 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 1bqbA1 ASP 223 H 0.04 0.21 0.19 -0.55 8.40 8.30 1bqbA1 ASP 223 HA 0.09 0.13 0.38 -0.75 4.63 4.48 1bqbA1 ASP 223 HB2 0.06 0.09 -0.04 -0.04 2.71 2.78 1bqbA1 ASP 223 HB3 0.04 0.01 -0.15 -0.04 2.70 2.56 1bqbA1 ASN 224 H 0.05 0.14 -0.12 -0.55 8.53 8.06 1bqbA1 ASN 224 HA 0.04 0.10 0.34 -0.75 4.76 4.49 1bqbA1 ASN 224 HB2 -0.03 0.01 -0.19 -0.04 2.88 2.63 1bqbA1 ASN 224 HB3 -0.01 0.09 0.37 -0.04 2.79 3.19 1bqbA1 ASN 224 HD21 0.24 0.02 -0.00 -0.04 7.03 7.25 1bqbA1 ASN 224 HD22 0.28 -0.06 -0.13 -0.04 7.74 7.78 1bqbA1 GLY 225 H 0.01 0.42 -0.49 -0.55 8.43 7.82 1bqbA1 GLY 225 HA2 0.01 0.34 0.25 -0.51 4.01 4.10 1bqbA1 GLY 225 HA3 0.00 -0.03 0.77 -0.51 4.01 4.24 1bqbA1 GLY 226 H -0.01 0.34 -0.21 -0.55 8.43 8.01 1bqbA1 GLY 226 HA2 -0.03 -0.04 0.23 -0.51 4.01 3.66 1bqbA1 GLY 226 HA3 -0.11 0.15 0.43 -0.51 4.01 3.96 1bqbA1 VAL 227 H -0.09 0.55 -0.02 -0.55 8.24 8.12 1bqbA1 VAL 227 HA -0.13 0.07 0.14 -0.75 4.13 3.45 1bqbA1 VAL 227 HB -0.45 0.09 -0.32 -0.04 2.12 1.40 1bqbA1 VAL 227 HG13 -0.36 0.05 -0.20 -0.04 0.97 0.42 1bqbA1 VAL 227 HG23 -0.58 0.05 -0.10 -0.04 0.95 0.28 1bqbA1 HIS 228 H 0.07 0.09 -0.19 -0.55 8.41 7.84 1bqbA1 HIS 228 HA 0.04 0.16 0.56 -0.75 4.63 4.63 1bqbA1 HIS 228 HB2 0.02 -0.04 0.00 -0.04 3.26 3.21 1bqbA1 HIS 228 HB3 0.03 0.08 0.06 -0.04 3.20 3.32 1bqbA1 HIS 228 HD2 0.11 0.03 -0.02 -0.04 6.97 7.03 1bqbA1 HIS 228 HE1 0.29 0.01 -0.04 -0.04 7.75 7.97 1bqbA1 THR 229 H -0.00 0.19 -0.36 -0.55 8.28 7.56 1bqbA1 THR 229 HA 0.01 0.26 0.85 -0.75 4.39 4.76 1bqbA1 THR 229 HB -0.08 0.01 0.20 -0.04 4.32 4.41 1bqbA1 THR 229 HG23 -0.06 0.03 0.02 -0.04 1.22 1.17 1bqbA1 ASN 230 H -0.11 0.68 0.23 -0.55 8.53 8.78 1bqbA1 ASN 230 HA -0.09 0.08 0.43 -0.75 4.76 4.42 1bqbA1 ASN 230 HB2 -0.14 0.10 0.07 -0.04 2.88 2.86 1bqbA1 ASN 230 HB3 -0.04 -0.07 0.12 -0.04 2.79 2.76 1bqbA1 ASN 230 HD21 -0.79 0.47 0.23 -0.04 7.03 6.91 1bqbA1 ASN 230 HD22 -0.50 0.04 0.10 -0.04 7.74 7.34 1bqbA1 SER 231 H -0.01 0.21 -0.56 -0.55 8.46 7.56 1bqbA1 SER 231 HA 0.05 0.06 0.43 -0.75 4.49 4.28 1bqbA1 SER 231 HB2 0.01 -0.09 0.00 -0.04 3.95 3.84 1bqbA1 SER 231 HB3 0.01 0.16 0.17 -0.04 3.93 4.22 1bqbA1 GLY 232 H -0.03 0.39 -0.41 -0.55 8.43 7.84 1bqbA1 GLY 232 HA2 -0.07 -0.03 0.37 -0.51 4.01 3.77 1bqbA1 GLY 232 HA3 -0.05 0.21 0.27 -0.51 4.01 3.93 1bqbA1 ILE 233 H -0.06 0.34 -0.34 -0.55 8.25 7.64 1bqbA1 ILE 233 HA -0.18 0.08 0.29 -0.75 4.18 3.62 1bqbA1 ILE 233 HB -0.05 0.13 0.06 -0.04 1.89 1.99 1bqbA1 ILE 233 HG12 0.01 -0.13 -0.56 -0.04 1.49 0.77 1bqbA1 ILE 233 HG13 0.00 0.08 -0.32 -0.04 1.21 0.94 1bqbA1 ILE 233 HG23 -0.22 -0.01 -0.20 -0.04 0.93 0.47 1bqbA1 ILE 233 HD13 0.28 -0.00 -0.15 -0.04 0.88 0.96 1bqbA1 PRO 234 HA -0.84 0.04 0.49 -0.51 4.44 3.62 1bqbA1 PRO 234 HB2 -0.10 0.03 -0.01 -0.04 2.28 2.16 1bqbA1 PRO 234 HB3 -0.24 -0.03 0.05 -0.04 2.02 1.75 1bqbA1 PRO 234 HG2 -0.10 0.17 0.08 -0.04 2.03 2.14 1bqbA1 PRO 234 HG3 -0.08 -0.02 -0.13 -0.04 2.03 1.76 1bqbA1 PRO 234 HD2 -0.16 0.31 0.14 -0.04 3.68 3.94 1bqbA1 PRO 234 HD3 -1.06 0.01 0.03 -0.04 3.65 2.59 1bqbA1 ASN 235 H -0.21 0.51 -0.45 -0.55 8.53 7.84 1bqbA1 ASN 235 HA -0.20 -0.03 0.39 -0.75 4.76 4.17 1bqbA1 ASN 235 HB2 -0.13 0.12 0.16 -0.04 2.88 3.00 1bqbA1 ASN 235 HB3 -0.14 -0.05 -0.02 -0.04 2.79 2.54 1bqbA1 ASN 235 HD21 -0.01 -0.07 -0.16 -0.04 7.03 6.75 1bqbA1 ASN 235 HD22 -0.05 0.00 -0.20 -0.04 7.74 7.45 1bqbA1 LYS 236 H -0.24 0.58 -0.06 -0.55 8.42 8.14 1bqbA1 LYS 236 HA -0.20 0.19 0.55 -0.75 4.32 4.11 1bqbA1 LYS 236 HB2 -0.18 0.05 0.26 -0.04 1.87 1.96 1bqbA1 LYS 236 HB3 -0.25 0.11 0.23 -0.04 1.79 1.84 1bqbA1 LYS 236 HG2 -0.13 0.01 0.09 -0.04 1.46 1.38 1bqbA1 LYS 236 HG3 -0.14 -0.06 -0.04 -0.04 1.46 1.18 1bqbA1 LYS 236 HD2 -0.25 0.16 0.18 -0.04 1.69 1.74 1bqbA1 LYS 236 HD3 -0.21 -0.09 0.00 -0.04 1.68 1.34 1bqbA1 LYS 236 HE2 0.06 -0.12 0.08 -0.04 2.99 2.97 1bqbA1 LYS 236 HE3 -0.41 0.18 0.12 -0.04 2.99 2.83 1bqbA1 ALA 237 H -0.52 0.43 -0.18 -0.55 8.40 7.58 1bqbA1 ALA 237 HA -0.56 0.13 0.36 -0.75 4.34 3.52 1bqbA1 ALA 237 HB3 -1.81 0.02 0.06 -0.04 1.41 -0.36 1bqbA1 ALA 238 H -0.33 0.58 -0.20 -0.55 8.40 7.91 1bqbA1 ALA 238 HA 0.03 -0.03 0.33 -0.75 4.34 3.92 1bqbA1 ALA 238 HB3 -0.33 0.03 0.07 -0.04 1.41 1.14 1bqbA1 TYR 239 H -0.12 0.62 -0.17 -0.55 8.29 8.07 1bqbA1 TYR 239 HA -0.31 -0.07 0.37 -0.75 4.56 3.79 1bqbA1 TYR 239 HB2 -0.43 -0.06 -0.04 -0.04 3.06 2.49 1bqbA1 TYR 239 HB3 -0.32 0.25 0.22 -0.04 2.98 3.09 1bqbA1 TYR 239 HD2 -1.02 0.02 -0.08 -0.04 7.15 6.03 1bqbA1 TYR 239 HE2 -0.63 -0.02 -0.02 -0.04 6.85 6.13 1bqbA1 ASN 240 H -0.10 0.70 -0.13 -0.55 8.53 8.45 1bqbA1 ASN 240 HA -0.23 -0.02 0.41 -0.75 4.76 4.16 1bqbA1 ASN 240 HB2 -0.16 0.18 0.22 -0.04 2.88 3.08 1bqbA1 ASN 240 HB3 -0.08 -0.11 0.09 -0.04 2.79 2.65 1bqbA1 ASN 240 HD21 -0.09 -0.06 -0.06 -0.04 7.03 6.78 1bqbA1 ASN 240 HD22 -0.16 0.30 0.09 -0.04 7.74 7.92 1bqbA1 VAL 241 H -0.06 0.55 -0.18 -0.55 8.24 7.99 1bqbA1 VAL 241 HA 0.05 0.01 0.38 -0.75 4.13 3.82 1bqbA1 VAL 241 HB 0.20 0.14 0.17 -0.04 2.12 2.59 1bqbA1 VAL 241 HG13 0.24 -0.03 -0.13 -0.04 0.97 1.01 1bqbA1 VAL 241 HG23 0.28 0.06 0.01 -0.04 0.95 1.25 1bqbA1 ILE 242 H -0.05 0.68 -0.06 -0.55 8.25 8.28 1bqbA1 ILE 242 HA 0.06 -0.03 0.16 -0.75 4.18 3.62 1bqbA1 ILE 242 HB -0.11 0.14 0.12 -0.04 1.89 2.00 1bqbA1 ILE 242 HG12 0.27 -0.09 -0.08 -0.04 1.49 1.55 1bqbA1 ILE 242 HG13 0.07 0.08 0.01 -0.04 1.21 1.33 1bqbA1 ILE 242 HG23 0.17 -0.03 -0.21 -0.04 0.93 0.82 1bqbA1 ILE 242 HD13 -0.07 -0.02 -0.16 -0.04 0.88 0.59 1bqbA1 GLN 243 H -0.31 0.63 -0.18 -0.55 8.47 8.06 1bqbA1 GLN 243 HA -0.13 -0.02 0.40 -0.75 4.36 3.85 1bqbA1 GLN 243 HB2 -0.32 0.12 0.13 -0.04 2.15 2.03 1bqbA1 GLN 243 HB3 -0.21 -0.06 0.03 -0.04 2.02 1.74 1bqbA1 GLN 243 HG2 -1.13 0.23 0.06 -0.04 2.40 1.51 1bqbA1 GLN 243 HG3 -0.96 -0.05 -0.02 -0.04 2.39 1.33 1bqbA1 GLN 243 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 1bqbA1 GLN 243 HE22 -0.14 0.01 0.00 -0.04 7.69 7.53 1bqbA1 ALA 244 H -0.09 0.45 -0.25 -0.55 8.40 7.97 1bqbA1 ALA 244 HA -0.04 0.01 0.43 -0.75 4.34 3.99 1bqbA1 ALA 244 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 1bqbA1 ILE 245 H -0.00 0.66 0.11 -0.55 8.25 8.47 1bqbA1 ILE 245 HA -0.03 0.21 0.96 -0.75 4.18 4.57 1bqbA1 ILE 245 HB -0.08 -0.09 0.13 -0.04 1.89 1.81 1bqbA1 ILE 245 HG12 0.04 0.23 -0.02 -0.04 1.49 1.70 1bqbA1 ILE 245 HG13 -0.00 0.04 -0.22 -0.04 1.21 0.98 1bqbA1 ILE 245 HG23 0.01 0.00 -0.07 -0.04 0.93 0.82 1bqbA1 ILE 245 HD13 0.05 -0.03 -0.13 -0.04 0.88 0.72 1bqbA1 GLY 246 H -0.00 0.47 -0.11 -0.55 8.43 8.24 1bqbA1 GLY 246 HA2 0.02 0.12 0.41 -0.51 4.01 4.05 1bqbA1 GLY 246 HA3 -0.01 0.08 0.71 -0.51 4.01 4.28 1bqbA1 LYS 247 H 0.05 0.19 0.15 -0.55 8.42 8.25 1bqbA1 LYS 247 HA 0.12 0.06 0.35 -0.75 4.32 4.11 1bqbA1 LYS 247 HB2 0.15 0.06 0.10 -0.04 1.87 2.14 1bqbA1 LYS 247 HB3 0.03 -0.01 0.13 -0.04 1.79 1.90 1bqbA1 LYS 247 HG2 -0.10 -0.02 -0.26 -0.04 1.46 1.05 1bqbA1 LYS 247 HG3 0.17 -0.01 -0.00 -0.04 1.46 1.59 1bqbA1 LYS 247 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 1bqbA1 LYS 247 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.57 1bqbA1 LYS 247 HE2 0.04 -0.08 0.03 -0.04 2.99 2.93 1bqbA1 LYS 247 HE3 -0.15 0.05 0.05 -0.04 2.99 2.91 1bqbA1 SER 248 H -0.02 0.11 -0.06 -0.55 8.46 7.95 1bqbA1 SER 248 HA -0.06 0.10 0.39 -0.75 4.49 4.16 1bqbA1 SER 248 HB2 -0.04 -0.02 0.09 -0.04 3.95 3.94 1bqbA1 SER 248 HB3 -0.02 0.08 -0.01 -0.04 3.93 3.94 1bqbA1 LYS 249 H -0.08 0.19 -0.18 -0.55 8.42 7.80 1bqbA1 LYS 249 HA 0.02 0.09 0.43 -0.75 4.32 4.12 1bqbA1 LYS 249 HB2 -0.17 0.15 -0.01 -0.04 1.87 1.79 1bqbA1 LYS 249 HB3 -0.36 -0.03 -0.04 -0.04 1.79 1.31 1bqbA1 LYS 249 HG2 -1.26 0.02 0.01 -0.04 1.46 0.18 1bqbA1 LYS 249 HG3 -0.34 -0.02 0.04 -0.04 1.46 1.11 1bqbA1 LYS 249 HD2 -0.30 0.14 0.06 -0.04 1.69 1.55 1bqbA1 LYS 249 HD3 -0.79 -0.07 0.02 -0.04 1.68 0.79 1bqbA1 LYS 249 HE2 -0.51 0.00 0.02 -0.04 2.99 2.46 1bqbA1 LYS 249 HE3 -0.25 0.02 0.04 -0.04 2.99 2.75 1bqbA1 SER 250 H 0.03 0.42 -0.31 -0.55 8.46 8.05 1bqbA1 SER 250 HA 0.25 -0.01 0.29 -0.75 4.49 4.26 1bqbA1 SER 250 HB2 0.13 0.07 0.09 -0.04 3.95 4.20 1bqbA1 SER 250 HB3 0.33 -0.06 -0.09 -0.04 3.93 4.07 1bqbA1 GLU 251 H -0.18 0.67 -0.10 -0.55 8.60 8.43 1bqbA1 GLU 251 HA -0.27 -0.02 0.40 -0.75 4.29 3.65 1bqbA1 GLU 251 HB2 -0.13 -0.03 0.03 -0.04 2.09 1.91 1bqbA1 GLU 251 HB3 -1.61 -0.02 0.07 -0.04 1.99 0.38 1bqbA1 GLU 251 HG2 -0.19 0.23 0.19 -0.04 2.34 2.54 1bqbA1 GLU 251 HG3 -0.04 0.03 -0.02 -0.04 2.34 2.27 1bqbA1 GLN 252 H 0.18 0.39 -0.26 -0.55 8.47 8.23 1bqbA1 GLN 252 HA 0.48 0.06 0.40 -0.75 4.36 4.54 1bqbA1 GLN 252 HB2 0.34 0.08 0.16 -0.04 2.15 2.68 1bqbA1 GLN 252 HB3 0.23 -0.02 0.02 -0.04 2.02 2.21 1bqbA1 GLN 252 HG2 0.15 0.13 0.09 -0.04 2.40 2.73 1bqbA1 GLN 252 HG3 0.20 -0.03 0.02 -0.04 2.39 2.55 1bqbA1 GLN 252 HE21 -0.09 0.24 0.02 -0.04 6.97 7.09 1bqbA1 GLN 252 HE22 -0.07 -0.05 0.02 -0.04 7.69 7.55 1bqbA1 ILE 253 H 0.28 0.59 -0.13 -0.55 8.25 8.44 1bqbA1 ILE 253 HA 0.17 0.02 0.38 -0.75 4.18 4.00 1bqbA1 ILE 253 HB 0.23 0.11 0.12 -0.04 1.89 2.30 1bqbA1 ILE 253 HG12 0.18 -0.05 -0.23 -0.04 1.49 1.35 1bqbA1 ILE 253 HG13 0.40 0.04 -0.05 -0.04 1.21 1.55 1bqbA1 ILE 253 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 1bqbA1 ILE 253 HD13 0.23 -0.02 -0.12 -0.04 0.88 0.92 1bqbA1 TYR 254 H 0.46 0.70 -0.04 -0.55 8.29 8.86 1bqbA1 TYR 254 HA 0.35 -0.02 0.40 -0.75 4.56 4.54 1bqbA1 TYR 254 HB2 0.33 0.15 0.11 -0.04 3.06 3.61 1bqbA1 TYR 254 HB3 0.51 -0.04 -0.04 -0.04 2.98 3.37 1bqbA1 TYR 254 HD2 0.01 0.13 0.01 -0.04 7.15 7.26 1bqbA1 TYR 254 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 1bqbA1 TYR 255 H 0.51 0.55 -0.26 -0.55 8.29 8.54 1bqbA1 TYR 255 HA 0.20 -0.02 0.36 -0.75 4.56 4.35 1bqbA1 TYR 255 HB2 -0.36 0.04 0.10 -0.04 3.06 2.79 1bqbA1 TYR 255 HB3 -0.26 0.12 0.13 -0.04 2.98 2.93 1bqbA1 TYR 255 HD2 -0.35 -0.00 -0.08 -0.04 7.15 6.68 1bqbA1 TYR 255 HE2 -0.14 0.02 -0.05 -0.04 6.85 6.64 1bqbA1 ARG 256 H 0.21 0.54 -0.14 -0.55 8.46 8.52 1bqbA1 ARG 256 HA -0.06 0.05 0.39 -0.75 4.34 3.97 1bqbA1 ARG 256 HB2 0.11 0.04 0.10 -0.04 1.90 2.12 1bqbA1 ARG 256 HB3 0.14 0.08 0.15 -0.04 1.80 2.13 1bqbA1 ARG 256 HG2 0.26 -0.03 -0.31 -0.04 1.67 1.54 1bqbA1 ARG 256 HG3 0.02 -0.02 0.01 -0.04 1.67 1.63 1bqbA1 ARG 256 HD2 0.12 0.00 0.05 -0.04 3.22 3.35 1bqbA1 ARG 256 HD3 0.22 -0.03 -0.03 -0.04 3.22 3.34 1bqbA1 ALA 257 H 0.14 0.51 -0.24 -0.55 8.40 8.27 1bqbA1 ALA 257 HA 0.27 0.00 0.40 -0.75 4.34 4.25 1bqbA1 ALA 257 HB3 0.11 0.02 0.00 -0.04 1.41 1.50 1bqbA1 LEU 258 H 0.06 0.55 -0.11 -0.55 8.37 8.32 1bqbA1 LEU 258 HA -0.26 -0.06 0.38 -0.75 4.35 3.66 1bqbA1 LEU 258 HB2 -0.31 -0.00 0.11 -0.04 1.64 1.39 1bqbA1 LEU 258 HB3 -0.23 0.13 0.13 -0.04 1.64 1.64 1bqbA1 LEU 258 HG -0.33 0.02 -0.17 -0.04 1.64 1.12 1bqbA1 LEU 258 HD13 -0.80 -0.03 0.02 -0.04 0.93 0.08 1bqbA1 LEU 258 HD23 -0.23 -0.01 -0.09 -0.04 0.89 0.52 1bqbA1 THR 259 H -0.33 0.57 -0.10 -0.55 8.28 7.87 1bqbA1 THR 259 HA -0.28 0.08 0.55 -0.75 4.39 3.99 1bqbA1 THR 259 HB -0.33 -0.01 0.06 -0.04 4.32 4.01 1bqbA1 THR 259 HG23 -0.90 -0.00 -0.00 -0.04 1.22 0.27 1bqbA1 GLU 260 H -0.18 0.27 -0.16 -0.55 8.60 7.98 1bqbA1 GLU 260 HA -0.22 0.25 1.08 -0.75 4.29 4.65 1bqbA1 GLU 260 HB2 -0.43 0.13 0.05 -0.04 2.09 1.79 1bqbA1 GLU 260 HB3 -0.58 -0.07 -0.03 -0.04 1.99 1.26 1bqbA1 GLU 260 HG2 -0.20 0.03 -0.04 -0.04 2.34 2.09 1bqbA1 GLU 260 HG3 -0.20 -0.04 -0.27 -0.04 2.34 1.78 1bqbA1 TYR 261 H -0.04 0.29 0.16 -0.55 8.29 8.15 1bqbA1 TYR 261 HA -0.04 0.21 1.09 -0.75 4.56 5.06 1bqbA1 TYR 261 HB2 -0.04 0.04 0.22 -0.04 3.06 3.23 1bqbA1 TYR 261 HB3 -0.03 -0.11 0.06 -0.04 2.98 2.85 1bqbA1 TYR 261 HD2 -0.03 0.00 -0.05 -0.04 7.15 7.03 1bqbA1 TYR 261 HE2 -0.02 -0.03 -0.09 -0.04 6.85 6.68 1bqbA1 LEU 262 H -0.00 0.42 0.17 -0.55 8.37 8.41 1bqbA1 LEU 262 HA 0.02 0.00 0.61 -0.75 4.35 4.23 1bqbA1 LEU 262 HB2 -0.09 0.10 0.09 -0.04 1.64 1.69 1bqbA1 LEU 262 HB3 -0.03 -0.01 0.04 -0.04 1.64 1.60 1bqbA1 LEU 262 HG 0.04 0.07 -0.14 -0.04 1.64 1.56 1bqbA1 LEU 262 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1bqbA1 LEU 262 HD23 0.04 -0.02 -0.16 -0.04 0.89 0.71 1bqbA1 THR 263 H 0.00 -0.01 0.19 -0.55 8.28 7.91 1bqbA1 THR 263 HA -0.02 0.38 0.83 -0.75 4.39 4.82 1bqbA1 THR 263 HB -0.01 -0.07 0.14 -0.04 4.32 4.34 1bqbA1 THR 263 HG23 -0.01 0.06 -0.17 -0.04 1.22 1.06 1bqbA1 SER 264 H -0.01 0.17 0.15 -0.55 8.46 8.23 1bqbA1 SER 264 HA 0.01 0.17 0.00 -0.75 4.49 3.91 1bqbA1 SER 264 HB2 0.02 0.02 0.16 -0.04 3.95 4.10 1bqbA1 SER 264 HB3 0.00 0.16 0.17 -0.04 3.93 4.22 1bqbA1 ASN 265 H 0.01 0.06 -0.25 -0.55 8.53 7.81 1bqbA1 ASN 265 HA 0.02 0.27 1.15 -0.75 4.76 5.45 1bqbA1 ASN 265 HB2 0.01 -0.03 0.16 -0.04 2.88 2.98 1bqbA1 ASN 265 HB3 0.01 0.02 -0.04 -0.04 2.79 2.73 1bqbA1 ASN 265 HD21 0.00 0.01 -0.00 -0.04 7.03 7.00 1bqbA1 ASN 265 HD22 0.00 -0.02 0.04 -0.04 7.74 7.72 1bqbA1 SER 266 H 0.02 0.46 -0.21 -0.55 8.46 8.19 1bqbA1 SER 266 HA 0.02 -0.02 0.42 -0.75 4.49 4.16 1bqbA1 SER 266 HB2 0.05 0.12 0.10 -0.04 3.95 4.18 1bqbA1 SER 266 HB3 0.05 -0.01 -0.01 -0.04 3.93 3.92 1bqbA1 ASN 267 H 0.02 0.02 0.18 -0.55 8.53 8.21 1bqbA1 ASN 267 HA 0.02 0.25 0.76 -0.75 4.76 5.04 1bqbA1 ASN 267 HB2 -0.13 -0.12 0.22 -0.04 2.88 2.81 1bqbA1 ASN 267 HB3 -0.05 0.15 0.07 -0.04 2.79 2.91 1bqbA1 ASN 267 HD21 -0.02 0.04 0.04 -0.04 7.03 7.05 1bqbA1 ASN 267 HD22 -0.05 0.07 0.06 -0.04 7.74 7.79 1bqbA1 PHE 268 H -0.03 0.17 0.13 -0.55 8.34 8.07 1bqbA1 PHE 268 HA 0.14 0.14 0.29 -0.75 4.62 4.44 1bqbA1 PHE 268 HB2 0.07 -0.03 0.14 -0.04 3.15 3.29 1bqbA1 PHE 268 HB3 0.27 0.08 -0.02 -0.04 3.06 3.35 1bqbA1 PHE 268 HD2 0.13 -0.01 -0.06 -0.04 7.28 7.30 1bqbA1 PHE 268 HE2 0.19 0.05 -0.04 -0.04 7.38 7.54 1bqbA1 PHE 268 HZ 0.14 0.08 -0.07 -0.04 7.32 7.44 1bqbA1 LYS 269 H 0.10 0.10 -0.07 -0.55 8.42 7.99 1bqbA1 LYS 269 HA -0.07 0.13 0.42 -0.75 4.32 4.04 1bqbA1 LYS 269 HB2 0.01 0.02 0.07 -0.04 1.87 1.94 1bqbA1 LYS 269 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.78 1bqbA1 LYS 269 HG2 -0.02 0.05 -0.04 -0.04 1.46 1.41 1bqbA1 LYS 269 HG3 -0.05 0.02 -0.20 -0.04 1.46 1.20 1bqbA1 LYS 269 HD2 -0.10 -0.03 0.04 -0.04 1.69 1.55 1bqbA1 LYS 269 HD3 -0.04 -0.00 -0.07 -0.04 1.68 1.53 1bqbA1 LYS 269 HE2 -0.06 -0.04 -0.02 -0.04 2.99 2.83 1bqbA1 LYS 269 HE3 -0.03 0.04 -0.04 -0.04 2.99 2.92 1bqbA1 ASP 270 H -0.00 0.04 -0.28 -0.55 8.40 7.61 1bqbA1 ASP 270 HA -0.05 0.09 0.37 -0.75 4.63 4.29 1bqbA1 ASP 270 HB2 0.01 0.10 0.13 -0.04 2.71 2.91 1bqbA1 ASP 270 HB3 -0.01 0.10 0.03 -0.04 2.70 2.79 1bqbA1 LEU 271 H -0.06 0.35 -0.32 -0.55 8.37 7.80 1bqbA1 LEU 271 HA -0.08 0.06 0.40 -0.75 4.35 3.98 1bqbA1 LEU 271 HB2 0.10 0.04 -0.01 -0.04 1.64 1.73 1bqbA1 LEU 271 HB3 -0.37 0.10 0.05 -0.04 1.64 1.38 1bqbA1 LEU 271 HG 0.39 0.00 -0.07 -0.04 1.64 1.92 1bqbA1 LEU 271 HD13 0.05 -0.01 -0.16 -0.04 0.93 0.78 1bqbA1 LEU 271 HD23 0.25 -0.01 -0.01 -0.04 0.89 1.07 1bqbA1 LYS 272 H -0.60 0.45 -0.09 -0.55 8.42 7.63 1bqbA1 LYS 272 HA -1.44 0.04 0.37 -0.75 4.32 2.54 1bqbA1 LYS 272 HB2 -0.71 0.02 0.11 -0.04 1.87 1.24 1bqbA1 LYS 272 HB3 -0.37 0.11 0.18 -0.04 1.79 1.66 1bqbA1 LYS 272 HG2 -0.45 -0.03 -0.21 -0.04 1.46 0.72 1bqbA1 LYS 272 HG3 -0.53 0.01 0.01 -0.04 1.46 0.91 1bqbA1 LYS 272 HD2 -0.16 0.00 -0.11 -0.04 1.69 1.38 1bqbA1 LYS 272 HD3 -0.33 -0.07 -0.08 -0.04 1.68 1.16 1bqbA1 LYS 272 HE2 -1.69 -0.08 0.00 -0.04 2.99 1.18 1bqbA1 LYS 272 HE3 -0.37 0.05 0.00 -0.04 2.99 2.63 1bqbA1 ASP 273 H -0.23 0.53 -0.15 -0.55 8.40 8.00 1bqbA1 ASP 273 HA -0.06 0.01 0.38 -0.75 4.63 4.21 1bqbA1 ASP 273 HB2 -0.10 0.09 0.09 -0.04 2.71 2.75 1bqbA1 ASP 273 HB3 -0.08 -0.01 -0.01 -0.04 2.70 2.56 1bqbA1 ALA 274 H -0.17 0.43 -0.29 -0.55 8.40 7.82 1bqbA1 ALA 274 HA -0.31 0.03 0.44 -0.75 4.34 3.75 1bqbA1 ALA 274 HB3 -0.05 0.03 0.08 -0.04 1.41 1.44 1bqbA1 LEU 275 H -0.23 0.66 -0.11 -0.55 8.37 8.14 1bqbA1 LEU 275 HA -0.11 0.05 0.40 -0.75 4.35 3.93 1bqbA1 LEU 275 HB2 -0.29 0.12 0.11 -0.04 1.64 1.54 1bqbA1 LEU 275 HB3 -0.14 -0.06 -0.03 -0.04 1.64 1.36 1bqbA1 LEU 275 HG -0.25 0.13 0.04 -0.04 1.64 1.52 1bqbA1 LEU 275 HD13 -0.21 -0.02 -0.10 -0.04 0.93 0.55 1bqbA1 LEU 275 HD23 -0.53 -0.01 -0.11 -0.04 0.89 0.20 1bqbA1 TYR 276 H 0.01 0.50 -0.23 -0.55 8.29 8.01 1bqbA1 TYR 276 HA 0.00 -0.00 0.39 -0.75 4.56 4.19 1bqbA1 TYR 276 HB2 0.08 0.06 0.09 -0.04 3.06 3.24 1bqbA1 TYR 276 HB3 -0.05 0.15 0.15 -0.04 2.98 3.20 1bqbA1 TYR 276 HD2 0.05 0.08 -0.11 -0.04 7.15 7.12 1bqbA1 TYR 276 HE2 -0.09 -0.01 -0.17 -0.04 6.85 6.54 1bqbA1 GLN 277 H -0.03 0.55 -0.14 -0.55 8.47 8.31 1bqbA1 GLN 277 HA -0.08 -0.02 0.42 -0.75 4.36 3.93 1bqbA1 GLN 277 HB2 -0.20 0.05 0.13 -0.04 2.15 2.09 1bqbA1 GLN 277 HB3 -0.62 0.14 0.14 -0.04 2.02 1.64 1bqbA1 GLN 277 HG2 -0.42 0.02 -0.03 -0.04 2.40 1.93 1bqbA1 GLN 277 HG3 -0.22 -0.00 -0.19 -0.04 2.39 1.93 1bqbA1 GLN 277 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.90 1bqbA1 GLN 277 HE22 -0.04 0.04 0.01 -0.04 7.69 7.65 1bqbA1 ALA 278 H -0.17 0.58 -0.11 -0.55 8.40 8.15 1bqbA1 ALA 278 HA 0.08 0.03 0.40 -0.75 4.34 4.09 1bqbA1 ALA 278 HB3 0.08 0.02 0.08 -0.04 1.41 1.55 1bqbA1 ALA 279 H -0.05 0.50 -0.32 -0.55 8.40 7.99 1bqbA1 ALA 279 HA 0.14 0.01 0.39 -0.75 4.34 4.13 1bqbA1 ALA 279 HB3 -0.03 0.02 0.01 -0.04 1.41 1.38 1bqbA1 LYS 280 H -0.18 0.49 -0.12 -0.55 8.42 8.07 1bqbA1 LYS 280 HA -0.07 -0.04 0.38 -0.75 4.32 3.83 1bqbA1 LYS 280 HB2 -0.10 -0.04 -0.05 -0.04 1.87 1.64 1bqbA1 LYS 280 HB3 -0.26 -0.10 -0.06 -0.04 1.79 1.33 1bqbA1 LYS 280 HG2 -0.22 0.20 0.20 -0.04 1.46 1.60 1bqbA1 LYS 280 HG3 -0.08 0.06 -0.04 -0.04 1.46 1.35 1bqbA1 LYS 280 HD2 -0.41 -0.04 -0.06 -0.04 1.69 1.13 1bqbA1 LYS 280 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 1bqbA1 LYS 280 HE2 -0.04 0.04 -0.06 -0.04 2.99 2.90 1bqbA1 LYS 280 HE3 -0.07 -0.09 -0.03 -0.04 2.99 2.76 1bqbA1 ASP 281 H -0.05 0.42 -0.26 -0.55 8.40 7.96 1bqbA1 ASP 281 HA -0.03 -0.00 0.35 -0.75 4.63 4.19 1bqbA1 ASP 281 HB2 0.00 0.06 0.17 -0.04 2.71 2.90 1bqbA1 ASP 281 HB3 -0.00 -0.02 -0.07 -0.04 2.70 2.57 1bqbA1 LEU 282 H -0.12 0.49 -0.05 -0.55 8.37 8.15 1bqbA1 LEU 282 HA -0.25 0.07 0.52 -0.75 4.35 3.93 1bqbA1 LEU 282 HB2 -0.41 0.05 0.10 -0.04 1.64 1.34 1bqbA1 LEU 282 HB3 -1.07 -0.07 -0.05 -0.04 1.64 0.41 1bqbA1 LEU 282 HG -0.08 -0.02 0.03 -0.04 1.64 1.53 1bqbA1 LEU 282 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.77 1bqbA1 LEU 282 HD23 -0.11 -0.00 0.00 -0.04 0.89 0.73 1bqbA1 TYR 283 H -0.11 0.51 -0.18 -0.55 8.29 7.96 1bqbA1 TYR 283 HA -0.00 0.18 0.95 -0.75 4.56 4.93 1bqbA1 TYR 283 HB2 -0.01 0.02 0.26 -0.04 3.06 3.29 1bqbA1 TYR 283 HB3 -0.00 -0.10 0.13 -0.04 2.98 2.96 1bqbA1 TYR 283 HD2 0.01 0.01 0.03 -0.04 7.15 7.16 1bqbA1 TYR 283 HE2 0.04 0.02 -0.02 -0.04 6.85 6.85 1bqbA1 GLU 284 H 0.14 0.18 0.23 -0.55 8.60 8.60 1bqbA1 GLU 284 HA 0.00 0.31 0.53 -0.75 4.29 4.37 1bqbA1 GLU 284 HB2 0.01 -0.25 0.14 -0.04 2.09 1.96 1bqbA1 GLU 284 HB3 0.02 0.19 0.22 -0.04 1.99 2.38 1bqbA1 GLU 284 HG2 0.04 0.08 -0.10 -0.04 2.34 2.33 1bqbA1 GLU 284 HG3 0.10 -0.03 -0.74 -0.04 2.34 1.64 1bqbA1 GLN 285 H -0.02 0.25 0.18 -0.55 8.47 8.34 1bqbA1 GLN 285 HA -0.12 0.10 0.45 -0.75 4.36 4.04 1bqbA1 GLN 285 HB2 -0.02 0.08 0.16 -0.04 2.15 2.33 1bqbA1 GLN 285 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 1bqbA1 GLN 285 HG2 0.01 0.05 0.01 -0.04 2.40 2.42 1bqbA1 GLN 285 HG3 0.01 -0.02 -0.07 -0.04 2.39 2.26 1bqbA1 GLN 285 HE21 0.06 0.03 -0.01 -0.04 6.97 7.01 1bqbA1 GLN 285 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 1bqbA1 GLN 286 H -0.00 0.13 -0.10 -0.55 8.47 7.95 1bqbA1 GLN 286 HA 0.01 0.09 0.38 -0.75 4.36 4.09 1bqbA1 GLN 286 HB2 0.01 -0.04 0.04 -0.04 2.15 2.12 1bqbA1 GLN 286 HB3 0.01 0.08 -0.06 -0.04 2.02 2.01 1bqbA1 GLN 286 HG2 0.01 0.03 0.03 -0.04 2.40 2.43 1bqbA1 GLN 286 HG3 0.01 -0.05 0.06 -0.04 2.39 2.36 1bqbA1 GLN 286 HE21 0.01 0.03 0.00 -0.04 6.97 6.97 1bqbA1 GLN 286 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1bqbA1 THR 287 H 0.01 0.09 -0.26 -0.55 8.28 7.57 1bqbA1 THR 287 HA 0.01 0.09 0.44 -0.75 4.39 4.17 1bqbA1 THR 287 HB 0.06 0.11 0.13 -0.04 4.32 4.58 1bqbA1 THR 287 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 1bqbA1 ALA 288 H -0.08 0.47 -0.13 -0.55 8.40 8.11 1bqbA1 ALA 288 HA -0.13 0.03 0.36 -0.75 4.34 3.85 1bqbA1 ALA 288 HB3 -0.78 0.02 0.09 -0.04 1.41 0.69 1bqbA1 GLU 289 H 0.01 0.64 -0.17 -0.55 8.60 8.53 1bqbA1 GLU 289 HA 0.28 -0.02 0.40 -0.75 4.29 4.20 1bqbA1 GLU 289 HB2 0.06 0.13 0.14 -0.04 2.09 2.37 1bqbA1 GLU 289 HB3 0.09 -0.05 0.02 -0.04 1.99 2.02 1bqbA1 GLU 289 HG2 0.15 -0.06 0.02 -0.04 2.34 2.40 1bqbA1 GLU 289 HG3 0.05 0.19 0.03 -0.04 2.34 2.58 1bqbA1 GLN 290 H 0.07 0.44 -0.23 -0.55 8.47 8.21 1bqbA1 GLN 290 HA 0.09 0.01 0.52 -0.75 4.36 4.23 1bqbA1 GLN 290 HB2 0.05 0.12 0.15 -0.04 2.15 2.43 1bqbA1 GLN 290 HB3 0.05 -0.03 0.02 -0.04 2.02 2.01 1bqbA1 GLN 290 HG2 0.04 -0.05 0.02 -0.04 2.40 2.37 1bqbA1 GLN 290 HG3 0.04 0.16 0.08 -0.04 2.39 2.63 1bqbA1 GLN 290 HE21 -0.01 -0.00 -0.09 -0.04 6.97 6.83 1bqbA1 GLN 290 HE22 0.01 0.02 -0.29 -0.04 7.69 7.40 1bqbA1 VAL 291 H 0.13 0.49 -0.16 -0.55 8.24 8.15 1bqbA1 VAL 291 HA 0.20 0.01 0.38 -0.75 4.13 3.97 1bqbA1 VAL 291 HB 0.16 0.19 0.14 -0.04 2.12 2.56 1bqbA1 VAL 291 HG13 0.15 -0.03 -0.25 -0.04 0.97 0.80 1bqbA1 VAL 291 HG23 0.11 0.05 -0.04 -0.04 0.95 1.03 1bqbA1 TYR 292 H 0.38 0.55 -0.09 -0.55 8.29 8.58 1bqbA1 TYR 292 HA 0.12 -0.01 0.36 -0.75 4.56 4.28 1bqbA1 TYR 292 HB2 0.29 0.11 0.14 -0.04 3.06 3.57 1bqbA1 TYR 292 HB3 0.12 0.10 0.13 -0.04 2.98 3.29 1bqbA1 TYR 292 HD2 -0.10 0.02 -0.07 -0.04 7.15 6.96 1bqbA1 TYR 292 HE2 -0.17 -0.02 -0.04 -0.04 6.85 6.57 1bqbA1 GLU 293 H 0.23 0.51 -0.21 -0.55 8.60 8.59 1bqbA1 GLU 293 HA 0.12 -0.02 0.43 -0.75 4.29 4.06 1bqbA1 GLU 293 HB2 0.13 0.02 0.12 -0.04 2.09 2.32 1bqbA1 GLU 293 HB3 0.10 0.15 0.15 -0.04 1.99 2.36 1bqbA1 GLU 293 HG2 0.06 0.00 -0.01 -0.04 2.34 2.35 1bqbA1 GLU 293 HG3 0.05 0.02 -0.19 -0.04 2.34 2.18 1bqbA1 ALA 294 H 0.14 0.53 -0.18 -0.55 8.40 8.34 1bqbA1 ALA 294 HA -0.01 0.00 0.38 -0.75 4.34 3.96 1bqbA1 ALA 294 HB3 0.07 0.06 0.05 -0.04 1.41 1.55 1bqbA1 TRP 295 H 0.28 0.41 -0.40 -0.55 7.97 7.72 1bqbA1 TRP 295 HA -0.10 0.04 0.61 -0.75 4.62 4.42 1bqbA1 TRP 295 HB2 -0.19 0.18 0.13 -0.04 3.23 3.31 1bqbA1 TRP 295 HB3 -0.17 -0.07 0.03 -0.04 3.23 2.98 1bqbA1 TRP 295 HD1 -0.02 0.30 -0.01 -0.04 7.22 7.45 1bqbA1 TRP 295 HE1 0.02 0.00 -0.13 -0.04 10.20 10.05 1bqbA1 TRP 295 HE3 -0.13 -0.05 -0.03 -0.04 7.59 7.35 1bqbA1 TRP 295 HZ2 0.01 0.03 -0.09 -0.04 7.44 7.34 1bqbA1 TRP 295 HZ3 -0.29 -0.11 -0.03 -0.04 7.13 6.66 1bqbA1 TRP 295 HH2 -0.14 -0.03 -0.03 -0.04 7.19 6.95 1bqbA1 ASN 296 H 0.05 0.40 0.02 -0.55 8.53 8.46 1bqbA1 ASN 296 HA -0.01 0.12 0.42 -0.75 4.76 4.53 1bqbA1 ASN 296 HB2 0.05 0.14 0.25 -0.04 2.88 3.28 1bqbA1 ASN 296 HB3 0.04 -0.05 0.01 -0.04 2.79 2.75 1bqbA1 ASN 296 HD21 0.26 -0.06 -0.07 -0.04 7.03 7.12 1bqbA1 ASN 296 HD22 0.12 -0.01 -0.01 -0.04 7.74 7.80 1bqbA1 GLU 297 H -0.00 0.53 -0.28 -0.55 8.60 8.30 1bqbA1 GLU 297 HA 0.02 0.01 0.33 -0.75 4.29 3.90 1bqbA1 GLU 297 HB2 -0.05 0.23 0.08 -0.04 2.09 2.32 1bqbA1 GLU 297 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.94 1bqbA1 GLU 297 HG2 0.02 -0.06 0.03 -0.04 2.34 2.28 1bqbA1 GLU 297 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 1bqbA1 VAL 298 H -0.15 0.34 -0.41 -0.55 8.24 7.48 1bqbA1 VAL 298 HA -0.21 0.24 0.98 -0.75 4.13 4.38 1bqbA1 VAL 298 HB -0.28 -0.06 0.22 -0.04 2.12 1.96 1bqbA1 VAL 298 HG13 -0.28 0.05 -0.01 -0.04 0.97 0.69 1bqbA1 VAL 298 HG23 -0.37 -0.01 -0.00 -0.04 0.95 0.53 1bqbA1 GLY 299 H -0.20 0.56 -0.25 -0.55 8.43 7.99 1bqbA1 GLY 299 HA2 -0.11 0.14 0.30 -0.51 4.01 3.83 1bqbA1 GLY 299 HA3 -0.57 -0.12 0.61 -0.51 4.01 3.42 1bqbA1 VAL 300 H -0.04 0.44 -0.09 -0.55 8.24 8.00 1bqbA1 VAL 300 HA 0.06 0.04 0.83 -0.75 4.13 4.31 1bqbA1 VAL 300 HB 0.32 0.11 0.07 -0.04 2.12 2.58 1bqbA1 VAL 300 HG13 0.15 -0.02 -0.23 -0.04 0.97 0.82 1bqbA1 VAL 300 HG23 0.23 -0.01 -0.13 -0.04 0.95 1.00 1bqbA1 GLU 301 H 0.02 0.16 0.02 -0.55 8.60 8.26 1bqbA1 GLU 301 HA 0.01 0.04 0.15 -0.75 4.29 3.73 1bqbA1 GLU 301 HB2 -0.06 -0.08 -0.39 -0.04 2.09 1.52 1bqbA1 GLU 301 HB3 -0.09 0.12 0.10 -0.04 1.99 2.08 1bqbA1 GLU 301 HG2 -0.00 0.00 -0.03 -0.04 2.34 2.27 1bqbA1 GLU 301 HG3 0.02 0.03 0.02 -0.04 2.34 2.37