============================================================================= 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. HIS 4 0.900 38.849 119.754 81.975 -99.200 -91.000 PHE 10 1.000 60.499 115.148 79.202 -99.200 -91.000 TYR 25 0.840 45.698 120.013 91.639 -99.200 -91.000 PHE 34 1.000 62.354 106.295 87.425 -99.200 -91.000 TYR 41 0.840 75.063 101.493 81.992 -99.200 -91.000 HIS 51 0.900 72.204 91.935 95.174 -99.200 -91.000 PHE 67 1.000 68.377 106.866 115.482 -99.200 -91.000 TYR 91 0.840 69.056 105.025 94.565 -99.200 -91.000 PHE 106 1.000 65.635 111.840 105.721 -99.200 -91.000 PHE 116 1.000 78.480 104.219 98.634 -99.200 -91.000 TRP 119 1.040 81.650 101.906 110.533 -99.200 -91.000 TRP6 119 1.020 83.436 103.437 110.397 -99.200 -91.000 HIS 142 0.900 70.660 80.163 88.727 -99.200 -91.000 HIS 148 0.900 68.487 88.650 80.349 -99.200 -91.000 TYR 152 0.840 71.940 90.260 75.330 -99.200 -91.000 TYR 161 0.840 68.412 89.141 92.366 -99.200 -91.000 TYR 165 0.840 83.372 86.173 91.402 -99.200 -91.000 HIS 176 0.900 82.676 106.568 98.464 -99.200 -91.000 TYR 178 0.840 77.598 100.787 89.314 -99.200 -91.000 HIS 182 0.900 78.421 103.380 86.291 -99.200 -91.000 PHE 183 1.000 73.818 106.160 91.566 -99.200 -91.000 HIS 197 0.900 58.729 120.830 85.280 -99.200 -91.000 PHE 207 1.000 70.433 120.772 97.171 -99.200 -91.000 TYR 223 0.840 71.522 87.063 70.578 -99.200 -91.000 HIS 224 0.900 78.009 83.809 72.922 -99.200 -91.000 HIS 238 0.900 60.184 77.051 86.311 -99.200 -91.000 PHE 256 1.000 60.483 90.646 67.545 -99.200 -91.000 HIS 261 0.900 49.777 91.245 75.150 -99.200 -91.000 HIS 268 0.900 44.085 89.162 79.210 -99.200 -91.000 TYR 280 0.840 47.752 76.983 78.987 -99.200 -91.000 HIS 288 0.900 46.717 64.974 75.917 -99.200 -91.000 PHE 291 1.000 50.338 73.144 78.769 -99.200 -91.000 PHE 296 1.000 61.896 86.756 78.769 -99.200 -91.000 TYR 300 0.840 67.010 93.967 78.356 -99.200 -91.000 PHE 306 1.000 58.278 87.188 70.916 -99.200 -91.000 PHE 308 1.000 59.038 78.554 73.093 -99.200 -91.000 TYR 309 0.840 60.218 80.878 82.091 -99.200 -91.000 TYR 325 0.840 61.660 76.716 67.228 -99.200 -91.000 TYR 352 0.840 51.460 102.402 77.954 -99.200 -91.000 PHE 362 1.000 51.851 109.275 84.879 -99.200 -91.000 TYR 376 0.840 53.994 111.325 79.287 -99.200 -91.000 PHE 401 1.000 61.625 82.316 68.697 -99.200 -91.000 HIS 416 0.900 62.977 61.856 79.467 -99.200 -91.000 PHE 419 1.000 71.881 69.466 75.222 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqpB1 VAL 17 HA -0.05 -0.01 0.20 -0.75 4.13 3.52 1sqpB1 VAL 17 HB -0.02 -0.05 0.09 -0.04 2.12 2.09 1sqpB1 VAL 17 HG13 -0.02 0.02 -0.01 -0.04 0.97 0.91 1sqpB1 VAL 17 HG23 -0.02 -0.02 0.03 -0.04 0.95 0.90 1sqpB1 PRO 18 HA -0.03 0.12 0.25 -0.51 4.44 4.27 1sqpB1 PRO 18 HB2 -0.03 0.15 0.11 -0.04 2.28 2.47 1sqpB1 PRO 18 HB3 -0.03 -0.03 0.17 -0.04 2.02 2.09 1sqpB1 PRO 18 HG2 -0.05 0.01 0.02 -0.04 2.03 1.96 1sqpB1 PRO 18 HG3 -0.04 0.01 -0.02 -0.04 2.03 1.95 1sqpB1 PRO 18 HD2 -0.09 0.04 0.06 -0.04 3.68 3.66 1sqpB1 PRO 18 HD3 -0.05 0.16 -0.03 -0.04 3.65 3.68 1sqpB1 PRO 19 HA -0.02 0.05 0.66 -0.51 4.44 4.62 1sqpB1 PRO 19 HB2 0.02 0.03 -0.10 -0.04 2.28 2.19 1sqpB1 PRO 19 HB3 -0.09 0.00 0.07 -0.04 2.02 1.96 1sqpB1 PRO 19 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 1sqpB1 PRO 19 HG3 -0.06 0.03 0.02 -0.04 2.03 1.98 1sqpB1 PRO 19 HD2 -0.01 0.09 0.17 -0.04 3.68 3.89 1sqpB1 PRO 19 HD3 -0.02 0.11 0.08 -0.04 3.65 3.77 1sqpB1 HIS 20 H 0.09 0.07 0.07 -0.55 8.41 8.11 1sqpB1 HIS 20 HA 0.00 0.12 0.61 -0.75 4.63 4.61 1sqpB1 HIS 20 HB2 -0.00 -0.05 0.15 -0.04 3.26 3.32 1sqpB1 HIS 20 HB3 0.01 -0.00 0.02 -0.04 3.20 3.18 1sqpB1 HIS 20 HD2 -0.00 -0.02 0.03 -0.04 6.97 6.93 1sqpB1 HIS 20 HE1 0.01 -0.03 0.02 -0.04 7.75 7.70 1sqpB1 PRO 21 HA 0.09 -0.00 0.40 -0.51 4.44 4.42 1sqpB1 PRO 21 HB2 0.03 0.10 0.04 -0.04 2.28 2.41 1sqpB1 PRO 21 HB3 0.02 0.01 0.11 -0.04 2.02 2.13 1sqpB1 PRO 21 HG2 0.09 -0.00 0.10 -0.04 2.03 2.18 1sqpB1 PRO 21 HG3 0.03 0.02 0.10 -0.04 2.03 2.13 1sqpB1 PRO 21 HD2 0.23 0.02 0.20 -0.04 3.68 4.10 1sqpB1 PRO 21 HD3 0.00 0.24 0.26 -0.04 3.65 4.11 1sqpB1 GLN 22 H 0.10 0.09 0.18 -0.55 8.47 8.28 1sqpB1 GLN 22 HA 0.06 0.09 0.55 -0.75 4.36 4.31 1sqpB1 GLN 22 HB2 0.00 0.12 0.17 -0.04 2.15 2.40 1sqpB1 GLN 22 HB3 0.01 -0.03 0.18 -0.04 2.02 2.14 1sqpB1 GLN 22 HG2 0.26 0.06 0.09 -0.04 2.40 2.77 1sqpB1 GLN 22 HG3 0.07 0.00 0.15 -0.04 2.39 2.57 1sqpB1 GLN 22 HE21 0.04 -0.01 0.07 -0.04 6.97 7.03 1sqpB1 GLN 22 HE22 0.01 -0.06 0.11 -0.04 7.69 7.71 1sqpB1 ASP 23 H 0.02 0.12 0.18 -0.55 8.40 8.17 1sqpB1 ASP 23 HA 0.03 0.18 0.90 -0.75 4.63 4.99 1sqpB1 ASP 23 HB2 0.02 -0.05 0.11 -0.04 2.71 2.74 1sqpB1 ASP 23 HB3 0.03 0.12 0.01 -0.04 2.70 2.82 1sqpB1 LEU 24 H 0.04 0.13 0.12 -0.55 8.37 8.11 1sqpB1 LEU 24 HA -0.03 0.17 0.77 -0.75 4.35 4.51 1sqpB1 LEU 24 HB2 -0.08 -0.04 0.08 -0.04 1.64 1.56 1sqpB1 LEU 24 HB3 -0.03 -0.04 0.08 -0.04 1.64 1.61 1sqpB1 LEU 24 HG -0.05 0.24 -0.02 -0.04 1.64 1.77 1sqpB1 LEU 24 HD13 -0.43 -0.03 -0.12 -0.04 0.93 0.31 1sqpB1 LEU 24 HD23 0.09 -0.03 -0.34 -0.04 0.89 0.57 1sqpB1 GLU 25 H -0.12 0.41 0.36 -0.55 8.60 8.71 1sqpB1 GLU 25 HA -0.13 0.13 0.75 -0.75 4.29 4.29 1sqpB1 GLU 25 HB2 -0.83 -0.13 0.15 -0.04 2.09 1.24 1sqpB1 GLU 25 HB3 -0.99 0.05 0.05 -0.04 1.99 1.05 1sqpB1 GLU 25 HG2 -0.14 0.09 0.07 -0.04 2.34 2.31 1sqpB1 GLU 25 HG3 -0.19 -0.15 0.06 -0.04 2.34 2.01 1sqpB1 PHE 26 H 0.07 0.24 0.22 -0.55 8.34 8.31 1sqpB1 PHE 26 HA 0.04 0.33 0.92 -0.75 4.62 5.16 1sqpB1 PHE 26 HB2 0.03 -0.03 -0.13 -0.04 3.15 2.98 1sqpB1 PHE 26 HB3 0.04 -0.01 0.03 -0.04 3.06 3.07 1sqpB1 PHE 26 HD2 0.04 -0.05 -0.18 -0.04 7.28 7.05 1sqpB1 PHE 26 HE2 0.03 0.11 -0.26 -0.04 7.38 7.22 1sqpB1 PHE 26 HZ 0.02 0.03 -0.61 -0.04 7.32 6.72 1sqpB1 THR 27 H -0.46 0.54 0.23 -0.55 8.28 8.05 1sqpB1 THR 27 HA 0.13 0.10 0.70 -0.75 4.39 4.57 1sqpB1 THR 27 HB -0.01 -0.07 0.04 -0.04 4.32 4.24 1sqpB1 THR 27 HG23 0.02 0.01 -0.23 -0.04 1.22 0.98 1sqpB1 ARG 28 H 0.11 0.15 0.12 -0.55 8.46 8.29 1sqpB1 ARG 28 HA -0.03 0.28 0.91 -0.75 4.34 4.75 1sqpB1 ARG 28 HB2 0.07 -0.09 0.09 -0.04 1.90 1.93 1sqpB1 ARG 28 HB3 0.06 0.16 0.04 -0.04 1.80 2.02 1sqpB1 ARG 28 HG2 0.28 0.01 0.00 -0.04 1.67 1.92 1sqpB1 ARG 28 HG3 0.22 -0.11 0.06 -0.04 1.67 1.80 1sqpB1 ARG 28 HD2 0.16 0.06 0.07 -0.04 3.22 3.47 1sqpB1 ARG 28 HD3 0.09 -0.07 0.03 -0.04 3.22 3.24 1sqpB1 LEU 29 H -0.03 0.59 0.05 -0.55 8.37 8.44 1sqpB1 LEU 29 HA -0.01 0.12 0.66 -0.75 4.35 4.37 1sqpB1 LEU 29 HB2 -0.02 -0.04 -0.01 -0.04 1.64 1.53 1sqpB1 LEU 29 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.57 1sqpB1 LEU 29 HG -0.05 0.03 -0.17 -0.04 1.64 1.41 1sqpB1 LEU 29 HD13 -0.04 -0.00 -0.15 -0.04 0.93 0.70 1sqpB1 LEU 29 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.72 1sqpB1 PRO 30 HA 0.01 0.11 0.44 -0.51 4.44 4.50 1sqpB1 PRO 30 HB2 -0.00 0.04 0.10 -0.04 2.28 2.38 1sqpB1 PRO 30 HB3 0.00 0.03 0.13 -0.04 2.02 2.15 1sqpB1 PRO 30 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 1sqpB1 PRO 30 HG3 -0.00 0.05 0.10 -0.04 2.03 2.13 1sqpB1 PRO 30 HD2 -0.01 0.06 0.22 -0.04 3.68 3.91 1sqpB1 PRO 30 HD3 0.01 0.18 0.12 -0.04 3.65 3.91 1sqpB1 ASN 31 H -0.01 0.06 -0.29 -0.55 8.53 7.74 1sqpB1 ASN 31 HA -0.00 0.08 0.02 -0.75 4.76 4.11 1sqpB1 ASN 31 HB2 -0.01 0.03 0.07 -0.04 2.88 2.94 1sqpB1 ASN 31 HB3 -0.01 -0.01 0.03 -0.04 2.79 2.76 1sqpB1 ASN 31 HD21 -0.01 0.08 -0.11 -0.04 7.03 6.94 1sqpB1 ASN 31 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.66 1sqpB1 GLY 32 H 0.00 0.45 -0.52 -0.55 8.43 7.81 1sqpB1 GLY 32 HA2 0.01 0.05 0.30 -0.51 4.01 3.87 1sqpB1 GLY 32 HA3 0.01 0.07 0.49 -0.51 4.01 4.08 1sqpB1 LEU 33 H -0.01 -0.11 -0.36 -0.55 8.37 7.34 1sqpB1 LEU 33 HA -0.01 0.45 0.62 -0.75 4.35 4.66 1sqpB1 LEU 33 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.59 1sqpB1 LEU 33 HB3 -0.03 -0.18 -0.08 -0.04 1.64 1.31 1sqpB1 LEU 33 HG -0.03 0.01 -0.01 -0.04 1.64 1.57 1sqpB1 LEU 33 HD13 -0.00 0.07 -0.02 -0.04 0.93 0.94 1sqpB1 LEU 33 HD23 -0.03 -0.04 -0.18 -0.04 0.89 0.60 1sqpB1 VAL 34 H -0.05 0.39 0.33 -0.55 8.24 8.37 1sqpB1 VAL 34 HA -0.17 0.25 1.13 -0.75 4.13 4.59 1sqpB1 VAL 34 HB -0.07 0.07 0.17 -0.04 2.12 2.25 1sqpB1 VAL 34 HG13 -0.47 -0.05 -0.26 -0.04 0.97 0.14 1sqpB1 VAL 34 HG23 0.00 0.05 -0.07 -0.04 0.95 0.89 1sqpB1 ILE 35 H -0.28 0.73 0.32 -0.55 8.25 8.47 1sqpB1 ILE 35 HA -0.11 0.31 0.99 -0.75 4.18 4.61 1sqpB1 ILE 35 HB -0.16 -0.04 0.07 -0.04 1.89 1.72 1sqpB1 ILE 35 HG12 -0.10 -0.01 -0.20 -0.04 1.49 1.14 1sqpB1 ILE 35 HG13 -0.10 0.04 -0.59 -0.04 1.21 0.51 1sqpB1 ILE 35 HG23 -0.14 -0.01 -0.14 -0.04 0.93 0.60 1sqpB1 ILE 35 HD13 -0.11 0.00 -0.19 -0.04 0.88 0.54 1sqpB1 ALA 36 H -0.06 0.50 0.26 -0.55 8.40 8.55 1sqpB1 ALA 36 HA 0.01 0.35 0.71 -0.75 4.34 4.65 1sqpB1 ALA 36 HB3 -0.06 -0.01 0.03 -0.04 1.41 1.34 1sqpB1 SER 37 H -0.01 0.52 0.30 -0.55 8.46 8.73 1sqpB1 SER 37 HA 0.05 0.36 0.97 -0.75 4.49 5.11 1sqpB1 SER 37 HB2 0.06 0.04 -0.11 -0.04 3.95 3.90 1sqpB1 SER 37 HB3 0.18 0.01 -0.20 -0.04 3.93 3.88 1sqpB1 LEU 38 H 0.02 0.50 0.28 -0.55 8.37 8.62 1sqpB1 LEU 38 HA -0.03 0.12 0.47 -0.75 4.35 4.15 1sqpB1 LEU 38 HB2 0.09 0.05 -0.10 -0.04 1.64 1.65 1sqpB1 LEU 38 HB3 0.04 -0.07 0.14 -0.04 1.64 1.70 1sqpB1 LEU 38 HG -0.00 -0.00 -0.12 -0.04 1.64 1.48 1sqpB1 LEU 38 HD13 -0.27 -0.00 -0.08 -0.04 0.93 0.54 1sqpB1 LEU 38 HD23 -0.06 0.04 -0.39 -0.04 0.89 0.43 1sqpB1 GLU 39 H -0.10 0.24 0.07 -0.55 8.60 8.26 1sqpB1 GLU 39 HA -0.22 -0.00 0.88 -0.75 4.29 4.19 1sqpB1 GLU 39 HB2 -0.18 0.05 0.15 -0.04 2.09 2.06 1sqpB1 GLU 39 HB3 -0.28 0.04 0.25 -0.04 1.99 1.96 1sqpB1 GLU 39 HG2 -0.38 0.03 0.02 -0.04 2.34 1.97 1sqpB1 GLU 39 HG3 -1.58 0.03 0.00 -0.04 2.34 0.75 1sqpB1 ASN 40 H -0.16 0.16 0.14 -0.55 8.53 8.12 1sqpB1 ASN 40 HA -0.07 0.21 0.71 -0.75 4.76 4.86 1sqpB1 ASN 40 HB2 -0.08 0.09 0.15 -0.04 2.88 3.00 1sqpB1 ASN 40 HB3 -0.12 0.03 0.00 -0.04 2.79 2.66 1sqpB1 ASN 40 HD21 -0.03 0.00 -0.01 -0.04 7.03 6.95 1sqpB1 ASN 40 HD22 -0.08 0.06 0.02 -0.04 7.74 7.69 1sqpB1 TYR 41 H -0.41 -0.02 -0.19 -0.55 8.29 7.12 1sqpB1 TYR 41 HA -0.00 0.03 0.25 -0.75 4.56 4.08 1sqpB1 TYR 41 HB2 -0.01 0.13 -0.19 -0.04 3.06 2.95 1sqpB1 TYR 41 HB3 -0.00 0.02 0.14 -0.04 2.98 3.10 1sqpB1 TYR 41 HD2 -0.00 0.03 -0.09 -0.04 7.15 7.05 1sqpB1 TYR 41 HE2 0.01 0.01 0.01 -0.04 6.85 6.83 1sqpB1 ALA 42 H -0.01 -0.15 -0.42 -0.55 8.40 7.28 1sqpB1 ALA 42 HA 0.03 0.13 0.41 -0.75 4.34 4.16 1sqpB1 ALA 42 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 1sqpB1 PRO 43 HA 0.03 0.10 0.63 -0.51 4.44 4.69 1sqpB1 PRO 43 HB2 0.01 -0.00 0.06 -0.04 2.28 2.31 1sqpB1 PRO 43 HB3 0.02 0.02 0.17 -0.04 2.02 2.19 1sqpB1 PRO 43 HG2 0.01 0.03 0.12 -0.04 2.03 2.16 1sqpB1 PRO 43 HG3 0.02 0.10 0.13 -0.04 2.03 2.24 1sqpB1 PRO 43 HD2 0.01 0.03 0.25 -0.04 3.68 3.93 1sqpB1 PRO 43 HD3 0.02 0.18 0.27 -0.04 3.65 4.08 1sqpB1 ALA 44 H 0.01 0.04 -0.14 -0.55 8.40 7.76 1sqpB1 ALA 44 HA 0.01 0.07 0.92 -0.75 4.34 4.58 1sqpB1 ALA 44 HB3 0.01 -0.00 0.02 -0.04 1.41 1.40 1sqpB1 SER 45 H 0.01 0.65 0.32 -0.55 8.46 8.90 1sqpB1 SER 45 HA 0.01 0.15 0.80 -0.75 4.49 4.70 1sqpB1 SER 45 HB2 0.01 0.01 -0.16 -0.04 3.95 3.77 1sqpB1 SER 45 HB3 0.01 -0.02 -0.13 -0.04 3.93 3.75 1sqpB1 ARG 46 H 0.03 0.75 0.32 -0.55 8.46 9.01 1sqpB1 ARG 46 HA 0.03 0.38 1.04 -0.75 4.34 5.03 1sqpB1 ARG 46 HB2 0.04 -0.09 -0.16 -0.04 1.90 1.65 1sqpB1 ARG 46 HB3 0.07 -0.07 0.07 -0.04 1.80 1.83 1sqpB1 ARG 46 HG2 0.04 0.07 -0.02 -0.04 1.67 1.72 1sqpB1 ARG 46 HG3 0.03 0.02 0.03 -0.04 1.67 1.72 1sqpB1 ARG 46 HD2 0.07 0.00 -0.21 -0.04 3.22 3.05 1sqpB1 ARG 46 HD3 0.06 0.03 -0.12 -0.04 3.22 3.15 1sqpB1 ILE 47 H 0.03 0.63 0.33 -0.55 8.25 8.69 1sqpB1 ILE 47 HA 0.05 0.21 0.93 -0.75 4.18 4.62 1sqpB1 ILE 47 HB 0.02 -0.02 0.10 -0.04 1.89 1.95 1sqpB1 ILE 47 HG12 0.02 -0.03 -0.04 -0.04 1.49 1.40 1sqpB1 ILE 47 HG13 0.03 0.01 -0.33 -0.04 1.21 0.87 1sqpB1 ILE 47 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 1sqpB1 ILE 47 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.71 1sqpB1 GLY 48 H 0.11 0.74 0.27 -0.55 8.43 8.99 1sqpB1 GLY 48 HA2 -0.06 0.39 1.12 -0.51 4.01 4.96 1sqpB1 GLY 48 HA3 0.04 -0.07 0.31 -0.51 4.01 3.77 1sqpB1 LEU 49 H -0.05 0.50 0.26 -0.55 8.37 8.54 1sqpB1 LEU 49 HA 0.07 0.28 1.12 -0.75 4.35 5.07 1sqpB1 LEU 49 HB2 -0.02 -0.06 0.11 -0.04 1.64 1.63 1sqpB1 LEU 49 HB3 -0.06 -0.06 0.22 -0.04 1.64 1.70 1sqpB1 LEU 49 HG -0.07 0.07 -0.18 -0.04 1.64 1.42 1sqpB1 LEU 49 HD13 -0.00 0.04 -0.05 -0.04 0.93 0.87 1sqpB1 LEU 49 HD23 -0.13 -0.00 -0.11 -0.04 0.89 0.61 1sqpB1 PHE 50 H 0.30 0.64 0.29 -0.55 8.34 9.03 1sqpB1 PHE 50 HA -0.00 0.13 1.05 -0.75 4.62 5.04 1sqpB1 PHE 50 HB2 -0.01 0.02 0.14 -0.04 3.15 3.26 1sqpB1 PHE 50 HB3 -0.00 0.01 -0.06 -0.04 3.06 2.96 1sqpB1 PHE 50 HD2 0.00 0.08 -0.18 -0.04 7.28 7.14 1sqpB1 PHE 50 HE2 -0.00 -0.01 -0.07 -0.04 7.38 7.26 1sqpB1 PHE 50 HZ -0.01 -0.07 -0.25 -0.04 7.32 6.95 1sqpB1 ILE 51 H 0.02 0.92 0.45 -0.55 8.25 9.09 1sqpB1 ILE 51 HA -0.02 0.39 1.14 -0.75 4.18 4.93 1sqpB1 ILE 51 HB -0.31 -0.17 -0.02 -0.04 1.89 1.35 1sqpB1 ILE 51 HG12 -0.28 0.08 -0.20 -0.04 1.49 1.05 1sqpB1 ILE 51 HG13 -0.19 -0.15 -0.65 -0.04 1.21 0.18 1sqpB1 ILE 51 HG23 -0.20 0.02 -0.21 -0.04 0.93 0.50 1sqpB1 ILE 51 HD13 -1.17 -0.02 -0.14 -0.04 0.88 -0.49 1sqpB1 LYS 52 H -0.01 0.78 0.29 -0.55 8.42 8.93 1sqpB1 LYS 52 HA 0.10 -0.01 0.67 -0.75 4.32 4.32 1sqpB1 LYS 52 HB2 -0.09 0.10 0.36 -0.04 1.87 2.20 1sqpB1 LYS 52 HB3 -0.04 -0.05 0.18 -0.04 1.79 1.84 1sqpB1 LYS 52 HG2 0.07 -0.13 0.00 -0.04 1.46 1.36 1sqpB1 LYS 52 HG3 0.03 0.12 0.06 -0.04 1.46 1.63 1sqpB1 LYS 52 HD2 0.03 0.04 0.09 -0.04 1.69 1.81 1sqpB1 LYS 52 HD3 0.12 -0.11 0.07 -0.04 1.68 1.71 1sqpB1 LYS 52 HE2 0.07 -0.07 -0.07 -0.04 2.99 2.87 1sqpB1 LYS 52 HE3 0.05 0.07 0.04 -0.04 2.99 3.11 1sqpB1 ALA 53 H 0.10 0.06 0.37 -0.55 8.40 8.39 1sqpB1 ALA 53 HA -0.14 0.17 0.64 -0.75 4.34 4.26 1sqpB1 ALA 53 HB3 0.26 0.02 -0.17 -0.04 1.41 1.48 1sqpB1 GLY 54 H 0.22 0.41 -0.16 -0.55 8.43 8.36 1sqpB1 GLY 54 HA2 0.09 0.07 0.06 -0.51 4.01 3.72 1sqpB1 GLY 54 HA3 0.07 -0.05 -0.40 -0.51 4.01 3.12 1sqpB1 SER 55 H -0.04 0.22 0.03 -0.55 8.46 8.13 1sqpB1 SER 55 HA -0.00 -0.04 0.09 -0.75 4.49 3.78 1sqpB1 SER 55 HB2 -0.08 0.03 -0.28 -0.04 3.95 3.58 1sqpB1 SER 55 HB3 -0.10 -0.04 -0.15 -0.04 3.93 3.61 1sqpB1 ARG 56 H -0.17 0.49 -0.27 -0.55 8.46 7.95 1sqpB1 ARG 56 HA -0.19 0.28 0.26 -0.75 4.34 3.93 1sqpB1 ARG 56 HB2 -0.36 -0.25 -0.18 -0.04 1.90 1.06 1sqpB1 ARG 56 HB3 -0.33 0.01 -0.04 -0.04 1.80 1.39 1sqpB1 ARG 56 HG2 -0.64 0.15 0.01 -0.04 1.67 1.14 1sqpB1 ARG 56 HG3 -1.31 0.05 -0.30 -0.04 1.67 0.07 1sqpB1 ARG 56 HD2 -0.34 -0.14 -0.11 -0.04 3.22 2.59 1sqpB1 ARG 56 HD3 -0.38 0.06 -0.01 -0.04 3.22 2.85 1sqpB1 TYR 57 H -0.09 0.48 -0.33 -0.55 8.29 7.81 1sqpB1 TYR 57 HA -0.04 0.07 0.55 -0.75 4.56 4.39 1sqpB1 TYR 57 HB2 -0.52 0.11 -0.05 -0.04 3.06 2.56 1sqpB1 TYR 57 HB3 -0.36 -0.04 0.08 -0.04 2.98 2.62 1sqpB1 TYR 57 HD2 -0.07 0.05 -0.17 -0.04 7.15 6.92 1sqpB1 TYR 57 HE2 -0.01 0.04 -0.04 -0.04 6.85 6.79 1sqpB1 GLU 58 H 0.08 0.45 -0.28 -0.55 8.60 8.30 1sqpB1 GLU 58 HA 0.25 0.03 0.57 -0.75 4.29 4.37 1sqpB1 GLU 58 HB2 0.04 0.20 0.07 -0.04 2.09 2.36 1sqpB1 GLU 58 HB3 0.06 -0.06 -0.07 -0.04 1.99 1.88 1sqpB1 GLU 58 HG2 0.06 -0.00 0.02 -0.04 2.34 2.38 1sqpB1 GLU 58 HG3 0.12 0.12 -0.03 -0.04 2.34 2.51 1sqpB1 ASN 59 H 0.10 0.03 0.11 -0.55 8.53 8.23 1sqpB1 ASN 59 HA 0.05 0.35 0.84 -0.75 4.76 5.25 1sqpB1 ASN 59 HB2 0.05 0.03 0.13 -0.04 2.88 3.05 1sqpB1 ASN 59 HB3 0.08 0.17 -0.09 -0.04 2.79 2.91 1sqpB1 ASN 59 HD21 0.06 0.01 -0.04 -0.04 7.03 7.02 1sqpB1 ASN 59 HD22 0.09 0.15 -0.00 -0.04 7.74 7.94 1sqpB1 SER 60 H 0.04 0.24 0.13 -0.55 8.46 8.32 1sqpB1 SER 60 HA 0.07 0.10 0.34 -0.75 4.49 4.25 1sqpB1 SER 60 HB2 0.04 0.04 0.15 -0.04 3.95 4.14 1sqpB1 SER 60 HB3 0.03 0.07 0.14 -0.04 3.93 4.13 1sqpB1 ASN 61 H 0.06 -0.03 -0.55 -0.55 8.53 7.46 1sqpB1 ASN 61 HA 0.07 0.22 0.76 -0.75 4.76 5.06 1sqpB1 ASN 61 HB2 0.04 -0.02 0.01 -0.04 2.88 2.87 1sqpB1 ASN 61 HB3 0.04 0.03 0.06 -0.04 2.79 2.88 1sqpB1 ASN 61 HD21 0.02 0.02 -0.03 -0.04 7.03 7.01 1sqpB1 ASN 61 HD22 0.03 0.01 -0.02 -0.04 7.74 7.72 1sqpB1 ASN 62 H 0.06 0.27 -0.09 -0.55 8.53 8.22 1sqpB1 ASN 62 HA 0.01 0.26 0.86 -0.75 4.76 5.13 1sqpB1 ASN 62 HB2 0.03 -0.02 0.14 -0.04 2.88 2.99 1sqpB1 ASN 62 HB3 0.05 0.02 -0.14 -0.04 2.79 2.68 1sqpB1 ASN 62 HD21 0.34 0.12 0.02 -0.04 7.03 7.47 1sqpB1 ASN 62 HD22 0.20 0.05 0.03 -0.04 7.74 7.99 1sqpB1 LEU 63 H 0.02 0.18 -0.12 -0.55 8.37 7.90 1sqpB1 LEU 63 HA 0.00 0.01 0.33 -0.75 4.35 3.94 1sqpB1 LEU 63 HB2 -0.02 0.01 0.08 -0.04 1.64 1.67 1sqpB1 LEU 63 HB3 -0.02 0.00 0.04 -0.04 1.64 1.62 1sqpB1 LEU 63 HG 0.08 -0.00 -0.01 -0.04 1.64 1.66 1sqpB1 LEU 63 HD13 0.04 0.03 -0.16 -0.04 0.93 0.80 1sqpB1 LEU 63 HD23 0.13 -0.02 -0.04 -0.04 0.89 0.92 1sqpB1 GLY 64 H -0.04 0.20 0.16 -0.55 8.43 8.21 1sqpB1 GLY 64 HA2 -0.01 0.06 0.26 -0.51 4.01 3.80 1sqpB1 GLY 64 HA3 -0.06 0.13 0.45 -0.51 4.01 4.02 1sqpB1 THR 65 H -0.11 0.44 -0.19 -0.55 8.28 7.88 1sqpB1 THR 65 HA -0.18 0.03 0.35 -0.75 4.39 3.84 1sqpB1 THR 65 HB -0.25 0.01 0.10 -0.04 4.32 4.14 1sqpB1 THR 65 HG23 -0.23 0.02 -0.18 -0.04 1.22 0.80 1sqpB1 SER 66 H -0.31 0.10 -0.19 -0.55 8.46 7.53 1sqpB1 SER 66 HA -0.38 0.14 0.30 -0.75 4.49 3.79 1sqpB1 SER 66 HB2 -0.09 0.11 -0.02 -0.04 3.95 3.90 1sqpB1 SER 66 HB3 -0.60 0.09 -0.07 -0.04 3.93 3.30 1sqpB1 HIS 67 H -0.04 0.09 -0.67 -0.55 8.41 7.25 1sqpB1 HIS 67 HA -0.12 0.18 0.71 -0.75 4.63 4.64 1sqpB1 HIS 67 HB2 -0.11 0.07 -0.02 -0.04 3.26 3.16 1sqpB1 HIS 67 HB3 -0.09 0.08 0.17 -0.04 3.20 3.32 1sqpB1 HIS 67 HD2 -0.06 -0.03 0.01 -0.04 6.97 6.84 1sqpB1 HIS 67 HE1 0.19 0.05 0.06 -0.04 7.75 8.01 1sqpB1 LEU 68 H -0.11 0.47 0.06 -0.55 8.37 8.23 1sqpB1 LEU 68 HA -0.17 0.01 0.22 -0.75 4.35 3.66 1sqpB1 LEU 68 HB2 -0.16 -0.01 0.11 -0.04 1.64 1.55 1sqpB1 LEU 68 HB3 -0.15 0.10 0.06 -0.04 1.64 1.60 1sqpB1 LEU 68 HG -0.10 0.01 -0.16 -0.04 1.64 1.34 1sqpB1 LEU 68 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.68 1sqpB1 LEU 68 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.64 1sqpB1 LEU 69 H -0.12 0.47 -0.34 -0.55 8.37 7.83 1sqpB1 LEU 69 HA 0.02 0.01 0.35 -0.75 4.35 3.99 1sqpB1 LEU 69 HB2 -0.18 0.22 0.07 -0.04 1.64 1.71 1sqpB1 LEU 69 HB3 0.02 0.07 -0.07 -0.04 1.64 1.63 1sqpB1 LEU 69 HG -0.15 -0.04 -0.06 -0.04 1.64 1.35 1sqpB1 LEU 69 HD13 0.19 0.01 -0.14 -0.04 0.93 0.95 1sqpB1 LEU 69 HD23 0.27 0.00 -0.06 -0.04 0.89 1.06 1sqpB1 ARG 70 H 0.01 0.38 -0.40 -0.55 8.46 7.90 1sqpB1 ARG 70 HA -0.05 0.00 0.28 -0.75 4.34 3.83 1sqpB1 ARG 70 HB2 -0.05 -0.03 0.13 -0.04 1.90 1.90 1sqpB1 ARG 70 HB3 0.03 0.18 0.30 -0.04 1.80 2.27 1sqpB1 ARG 70 HG2 0.02 -0.01 -0.07 -0.04 1.67 1.56 1sqpB1 ARG 70 HG3 -0.08 -0.02 0.04 -0.04 1.67 1.57 1sqpB1 ARG 70 HD2 -0.10 0.04 0.05 -0.04 3.22 3.17 1sqpB1 ARG 70 HD3 -0.11 -0.03 0.06 -0.04 3.22 3.10 1sqpB1 LEU 71 H 0.01 0.36 -0.41 -0.55 8.37 7.78 1sqpB1 LEU 71 HA 0.01 0.02 0.25 -0.75 4.35 3.87 1sqpB1 LEU 71 HB2 -0.06 0.12 0.07 -0.04 1.64 1.74 1sqpB1 LEU 71 HB3 -0.03 -0.06 0.06 -0.04 1.64 1.57 1sqpB1 LEU 71 HG -0.04 0.09 -0.17 -0.04 1.64 1.47 1sqpB1 LEU 71 HD13 -0.15 -0.02 -0.20 -0.04 0.93 0.52 1sqpB1 LEU 71 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.85 1sqpB1 ALA 72 H 0.06 0.46 -0.55 -0.55 8.40 7.82 1sqpB1 ALA 72 HA 0.05 0.00 0.28 -0.75 4.34 3.91 1sqpB1 ALA 72 HB3 0.16 0.02 0.06 -0.04 1.41 1.61 1sqpB1 SER 73 H 0.06 0.30 -0.35 -0.55 8.46 7.92 1sqpB1 SER 73 HA 0.15 0.11 0.07 -0.75 4.49 4.07 1sqpB1 SER 73 HB2 0.21 -0.01 0.03 -0.04 3.95 4.14 1sqpB1 SER 73 HB3 0.08 0.13 0.05 -0.04 3.93 4.15 1sqpB1 SER 74 H 0.01 0.07 -0.33 -0.55 8.46 7.67 1sqpB1 SER 74 HA -0.03 0.30 0.92 -0.75 4.49 4.93 1sqpB1 SER 74 HB2 -0.08 -0.06 0.14 -0.04 3.95 3.92 1sqpB1 SER 74 HB3 -0.05 0.02 -0.08 -0.04 3.93 3.78 1sqpB1 LEU 75 H -0.01 0.63 0.00 -0.55 8.37 8.45 1sqpB1 LEU 75 HA -0.00 -0.02 0.68 -0.75 4.35 4.26 1sqpB1 LEU 75 HB2 -0.07 0.16 0.05 -0.04 1.64 1.74 1sqpB1 LEU 75 HB3 -0.05 -0.27 0.15 -0.04 1.64 1.43 1sqpB1 LEU 75 HG 0.03 0.15 0.08 -0.04 1.64 1.86 1sqpB1 LEU 75 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.83 1sqpB1 LEU 75 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1sqpB1 THR 76 H -0.04 -0.03 0.17 -0.55 8.28 7.82 1sqpB1 THR 76 HA -0.00 0.08 0.17 -0.75 4.39 3.88 1sqpB1 THR 76 HB -0.02 -0.06 0.18 -0.04 4.32 4.38 1sqpB1 THR 76 HG23 0.04 0.01 -0.01 -0.04 1.22 1.22 1sqpB1 THR 77 H -0.00 0.64 0.25 -0.55 8.28 8.62 1sqpB1 THR 77 HA -0.09 0.15 0.86 -0.75 4.39 4.55 1sqpB1 THR 77 HB -0.05 0.18 -0.02 -0.04 4.32 4.40 1sqpB1 THR 77 HG23 -0.06 -0.01 -0.34 -0.04 1.22 0.77 1sqpB1 LYS 78 H -0.04 0.56 0.15 -0.55 8.42 8.54 1sqpB1 LYS 78 HA 0.00 -0.03 0.58 -0.75 4.32 4.12 1sqpB1 LYS 78 HB2 -0.00 0.05 0.16 -0.04 1.87 2.03 1sqpB1 LYS 78 HB3 0.00 -0.03 0.11 -0.04 1.79 1.83 1sqpB1 LYS 78 HG2 -0.01 -0.10 -0.01 -0.04 1.46 1.29 1sqpB1 LYS 78 HG3 -0.03 0.31 0.12 -0.04 1.46 1.81 1sqpB1 LYS 78 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1sqpB1 LYS 78 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.57 1sqpB1 LYS 78 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.87 1sqpB1 LYS 78 HE3 -0.01 0.09 -0.07 -0.04 2.99 2.96 1sqpB1 GLY 79 H 0.01 0.11 0.08 -0.55 8.43 8.08 1sqpB1 GLY 79 HA2 0.00 -0.03 0.26 -0.51 4.01 3.73 1sqpB1 GLY 79 HA3 -0.01 0.23 0.20 -0.51 4.01 3.92 1sqpB1 ALA 80 H 0.03 0.35 -0.67 -0.55 8.40 7.57 1sqpB1 ALA 80 HA 0.10 -0.04 0.37 -0.75 4.34 4.02 1sqpB1 ALA 80 HB3 0.21 0.06 -0.06 -0.04 1.41 1.57 1sqpB1 SER 81 H 0.10 0.10 0.07 -0.55 8.46 8.19 1sqpB1 SER 81 HA 0.07 0.11 0.53 -0.75 4.49 4.44 1sqpB1 SER 81 HB2 0.10 0.01 0.15 -0.04 3.95 4.17 1sqpB1 SER 81 HB3 0.10 0.10 0.12 -0.04 3.93 4.20 1sqpB1 SER 82 H 0.07 0.09 0.14 -0.55 8.46 8.21 1sqpB1 SER 82 HA 0.01 0.42 0.36 -0.75 4.49 4.53 1sqpB1 SER 82 HB2 0.06 -0.09 0.20 -0.04 3.95 4.07 1sqpB1 SER 82 HB3 0.11 -0.14 0.21 -0.04 3.93 4.07 1sqpB1 PHE 83 H 0.23 0.05 -0.08 -0.55 8.34 7.99 1sqpB1 PHE 83 HA -0.01 0.08 0.25 -0.75 4.62 4.19 1sqpB1 PHE 83 HB2 0.01 0.03 0.09 -0.04 3.15 3.25 1sqpB1 PHE 83 HB3 0.02 -0.05 0.05 -0.04 3.06 3.04 1sqpB1 PHE 83 HD2 0.01 -0.01 -0.07 -0.04 7.28 7.17 1sqpB1 PHE 83 HE2 0.01 0.03 -0.03 -0.04 7.38 7.35 1sqpB1 PHE 83 HZ 0.01 0.04 -0.02 -0.04 7.32 7.31 1sqpB1 LYS 84 H 0.15 0.01 -0.39 -0.55 8.42 7.64 1sqpB1 LYS 84 HA -0.06 0.03 0.48 -0.75 4.32 4.02 1sqpB1 LYS 84 HB2 0.16 -0.14 0.08 -0.04 1.87 1.93 1sqpB1 LYS 84 HB3 0.18 0.13 0.00 -0.04 1.79 2.07 1sqpB1 LYS 84 HG2 0.27 -0.00 -0.02 -0.04 1.46 1.67 1sqpB1 LYS 84 HG3 0.14 -0.01 0.01 -0.04 1.46 1.56 1sqpB1 LYS 84 HD2 0.13 -0.08 0.03 -0.04 1.69 1.73 1sqpB1 LYS 84 HD3 0.30 0.07 -0.02 -0.04 1.68 1.99 1sqpB1 LYS 84 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1sqpB1 LYS 84 HE3 0.09 -0.03 -0.01 -0.04 2.99 3.00 1sqpB1 ILE 85 H -0.08 0.61 -0.12 -0.55 8.25 8.12 1sqpB1 ILE 85 HA -1.18 -0.01 0.29 -0.75 4.18 2.53 1sqpB1 ILE 85 HB -0.16 0.15 0.19 -0.04 1.89 2.03 1sqpB1 ILE 85 HG12 -0.06 -0.04 -0.03 -0.04 1.49 1.31 1sqpB1 ILE 85 HG13 -0.01 -0.03 -0.14 -0.04 1.21 0.99 1sqpB1 ILE 85 HG23 -0.29 0.01 -0.03 -0.04 0.93 0.57 1sqpB1 ILE 85 HD13 -0.02 0.01 -0.17 -0.04 0.88 0.66 1sqpB1 THR 86 H -0.20 0.43 -0.18 -0.55 8.28 7.78 1sqpB1 THR 86 HA -0.19 0.06 0.26 -0.75 4.39 3.76 1sqpB1 THR 86 HB -0.19 -0.01 0.17 -0.04 4.32 4.24 1sqpB1 THR 86 HG23 -0.09 -0.01 -0.00 -0.04 1.22 1.08 1sqpB1 ARG 87 H -0.39 0.59 0.10 -0.55 8.46 8.21 1sqpB1 ARG 87 HA -0.21 -0.01 0.19 -0.75 4.34 3.56 1sqpB1 ARG 87 HB2 -0.51 0.06 0.12 -0.04 1.90 1.53 1sqpB1 ARG 87 HB3 -0.28 -0.03 0.05 -0.04 1.80 1.49 1sqpB1 ARG 87 HG2 -0.94 0.07 0.15 -0.04 1.67 0.92 1sqpB1 ARG 87 HG3 -1.40 -0.05 0.03 -0.04 1.67 0.20 1sqpB1 ARG 87 HD2 -0.19 0.01 0.02 -0.04 3.22 3.02 1sqpB1 ARG 87 HD3 -0.23 -0.03 -0.02 -0.04 3.22 2.91 1sqpB1 GLY 88 H -0.19 0.75 -0.23 -0.55 8.43 8.21 1sqpB1 GLY 88 HA2 0.07 -0.03 0.47 -0.51 4.01 4.01 1sqpB1 GLY 88 HA3 0.21 0.10 0.28 -0.51 4.01 4.08 1sqpB1 ILE 89 H -0.33 0.64 0.01 -0.55 8.25 8.02 1sqpB1 ILE 89 HA 0.01 -0.04 0.55 -0.75 4.18 3.94 1sqpB1 ILE 89 HB -0.22 0.20 0.16 -0.04 1.89 1.98 1sqpB1 ILE 89 HG12 -0.02 -0.07 -0.04 -0.04 1.49 1.32 1sqpB1 ILE 89 HG13 -0.51 -0.06 0.01 -0.04 1.21 0.60 1sqpB1 ILE 89 HG23 -0.06 -0.02 -0.34 -0.04 0.93 0.47 1sqpB1 ILE 89 HD13 -0.31 0.01 -0.05 -0.04 0.88 0.49 1sqpB1 GLU 90 H -0.12 0.75 -0.02 -0.55 8.60 8.67 1sqpB1 GLU 90 HA -0.04 0.06 0.24 -0.75 4.29 3.79 1sqpB1 GLU 90 HB2 -0.09 0.01 0.03 -0.04 2.09 1.99 1sqpB1 GLU 90 HB3 -0.05 -0.04 0.03 -0.04 1.99 1.89 1sqpB1 GLU 90 HG2 -0.06 0.02 -0.01 -0.04 2.34 2.25 1sqpB1 GLU 90 HG3 -0.10 0.13 0.03 -0.04 2.34 2.36 1sqpB1 ALA 91 H -0.04 0.53 -0.24 -0.55 8.40 8.10 1sqpB1 ALA 91 HA -0.02 -0.03 0.30 -0.75 4.34 3.84 1sqpB1 ALA 91 HB3 -0.00 0.03 0.15 -0.04 1.41 1.55 1sqpB1 VAL 92 H 0.01 0.33 -0.27 -0.55 8.24 7.77 1sqpB1 VAL 92 HA 0.01 0.13 0.80 -0.75 4.13 4.31 1sqpB1 VAL 92 HB 0.02 -0.12 0.17 -0.04 2.12 2.15 1sqpB1 VAL 92 HG13 0.02 -0.02 0.00 -0.04 0.97 0.94 1sqpB1 VAL 92 HG23 0.05 0.06 0.11 -0.04 0.95 1.13 1sqpB1 GLY 93 H -0.01 0.36 -0.19 -0.55 8.43 8.05 1sqpB1 GLY 93 HA2 -0.01 0.07 0.33 -0.51 4.01 3.88 1sqpB1 GLY 93 HA3 -0.00 -0.02 0.39 -0.51 4.01 3.87 1sqpB1 GLY 94 H 0.00 0.25 -0.11 -0.55 8.43 8.02 1sqpB1 GLY 94 HA2 0.00 0.01 0.54 -0.51 4.01 4.05 1sqpB1 GLY 94 HA3 0.01 0.13 0.40 -0.51 4.01 4.04 1sqpB1 LYS 95 H 0.00 0.23 0.30 -0.55 8.42 8.40 1sqpB1 LYS 95 HA -0.03 0.21 0.78 -0.75 4.32 4.52 1sqpB1 LYS 95 HB2 -0.01 -0.09 0.00 -0.04 1.87 1.73 1sqpB1 LYS 95 HB3 -0.02 0.03 0.00 -0.04 1.79 1.77 1sqpB1 LYS 95 HG2 -0.01 0.05 -0.11 -0.04 1.46 1.35 1sqpB1 LYS 95 HG3 -0.01 0.01 -0.46 -0.04 1.46 0.96 1sqpB1 LYS 95 HD2 -0.00 -0.06 -0.06 -0.04 1.69 1.52 1sqpB1 LYS 95 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.55 1sqpB1 LYS 95 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.85 1sqpB1 LYS 95 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 1sqpB1 LEU 96 H -0.03 0.26 0.10 -0.55 8.37 8.15 1sqpB1 LEU 96 HA -0.00 0.29 0.68 -0.75 4.35 4.56 1sqpB1 LEU 96 HB2 -0.03 0.02 0.09 -0.04 1.64 1.68 1sqpB1 LEU 96 HB3 -0.05 -0.06 0.12 -0.04 1.64 1.61 1sqpB1 LEU 96 HG 0.02 -0.04 -0.28 -0.04 1.64 1.30 1sqpB1 LEU 96 HD13 0.10 0.04 -0.02 -0.04 0.93 1.01 1sqpB1 LEU 96 HD23 -0.00 0.00 -0.11 -0.04 0.89 0.74 1sqpB1 SER 97 H -0.02 0.80 0.27 -0.55 8.46 8.96 1sqpB1 SER 97 HA -0.05 0.17 0.95 -0.75 4.49 4.80 1sqpB1 SER 97 HB2 -0.04 -0.03 0.02 -0.04 3.95 3.86 1sqpB1 SER 97 HB3 -0.06 0.02 -0.02 -0.04 3.93 3.82 1sqpB1 VAL 98 H -0.11 0.21 0.13 -0.55 8.24 7.92 1sqpB1 VAL 98 HA -0.30 0.34 0.70 -0.75 4.13 4.11 1sqpB1 VAL 98 HB -0.98 0.03 0.08 -0.04 2.12 1.21 1sqpB1 VAL 98 HG13 -0.20 0.03 -0.17 -0.04 0.97 0.58 1sqpB1 VAL 98 HG23 -0.37 -0.02 -0.06 -0.04 0.95 0.46 1sqpB1 THR 99 H -0.22 0.62 0.17 -0.55 8.28 8.30 1sqpB1 THR 99 HA -0.11 0.18 1.09 -0.75 4.39 4.80 1sqpB1 THR 99 HB -0.05 0.04 0.13 -0.04 4.32 4.40 1sqpB1 THR 99 HG23 -0.07 0.00 -0.12 -0.04 1.22 0.99 1sqpB1 SER 100 H -0.11 0.17 0.09 -0.55 8.46 8.06 1sqpB1 SER 100 HA -0.05 0.24 0.95 -0.75 4.49 4.87 1sqpB1 SER 100 HB2 -0.14 -0.03 0.16 -0.04 3.95 3.90 1sqpB1 SER 100 HB3 -0.09 0.03 0.15 -0.04 3.93 3.98 1sqpB1 THR 101 H -0.00 0.85 0.39 -0.55 8.28 8.96 1sqpB1 THR 101 HA -0.03 0.14 0.16 -0.75 4.39 3.91 1sqpB1 THR 101 HB 0.06 -0.06 0.23 -0.04 4.32 4.52 1sqpB1 THR 101 HG23 0.04 0.06 -0.06 -0.04 1.22 1.21 1sqpB1 ARG 102 H -0.01 0.21 0.12 -0.55 8.46 8.23 1sqpB1 ARG 102 HA -0.13 0.03 0.40 -0.75 4.34 3.89 1sqpB1 ARG 102 HB2 -0.20 -0.01 0.13 -0.04 1.90 1.77 1sqpB1 ARG 102 HB3 -0.39 -0.00 0.00 -0.04 1.80 1.36 1sqpB1 ARG 102 HG2 -0.24 0.09 0.02 -0.04 1.67 1.49 1sqpB1 ARG 102 HG3 -0.21 -0.08 -0.01 -0.04 1.67 1.34 1sqpB1 ARG 102 HD2 -0.48 -0.10 0.00 -0.04 3.22 2.60 1sqpB1 ARG 102 HD3 -0.46 -0.08 0.04 -0.04 3.22 2.68 1sqpB1 GLU 103 H 0.03 -0.05 -0.33 -0.55 8.60 7.70 1sqpB1 GLU 103 HA -0.01 0.23 0.81 -0.75 4.29 4.56 1sqpB1 GLU 103 HB2 0.11 0.03 0.08 -0.04 2.09 2.26 1sqpB1 GLU 103 HB3 0.10 0.11 0.06 -0.04 1.99 2.21 1sqpB1 GLU 103 HG2 -0.11 -0.02 -0.35 -0.04 2.34 1.82 1sqpB1 GLU 103 HG3 0.19 0.02 -0.00 -0.04 2.34 2.50 1sqpB1 ASN 104 H 0.08 -0.07 0.07 -0.55 8.53 8.07 1sqpB1 ASN 104 HA 0.11 0.23 1.28 -0.75 4.76 5.63 1sqpB1 ASN 104 HB2 0.13 -0.05 -0.04 -0.04 2.88 2.89 1sqpB1 ASN 104 HB3 0.15 0.22 0.04 -0.04 2.79 3.15 1sqpB1 ASN 104 HD21 0.11 0.05 -0.19 -0.04 7.03 6.96 1sqpB1 ASN 104 HD22 0.13 0.16 -0.43 -0.04 7.74 7.55 1sqpB1 MET 105 H 0.04 0.72 0.42 -0.55 8.47 9.11 1sqpB1 MET 105 HA -0.05 0.12 0.48 -0.75 4.52 4.33 1sqpB1 MET 105 HB2 0.00 0.05 0.00 -0.04 2.15 2.17 1sqpB1 MET 105 HB3 -0.03 -0.00 -0.11 -0.04 2.03 1.85 1sqpB1 MET 105 HG2 0.05 -0.04 -0.02 -0.04 2.63 2.58 1sqpB1 MET 105 HG3 0.18 0.00 -0.36 -0.04 2.56 2.34 1sqpB1 MET 105 HE3 0.36 0.01 -0.11 -0.04 2.10 2.32 1sqpB1 ALA 106 H -0.21 0.23 -0.02 -0.55 8.40 7.85 1sqpB1 ALA 106 HA -0.38 0.28 1.01 -0.75 4.34 4.49 1sqpB1 ALA 106 HB3 -0.50 -0.02 -0.05 -0.04 1.41 0.79 1sqpB1 TYR 107 H 0.00 0.77 0.31 -0.55 8.29 8.82 1sqpB1 TYR 107 HA -0.12 0.20 0.96 -0.75 4.56 4.85 1sqpB1 TYR 107 HB2 -0.12 0.01 0.26 -0.04 3.06 3.17 1sqpB1 TYR 107 HB3 -0.06 0.02 0.10 -0.04 2.98 3.00 1sqpB1 TYR 107 HD2 -0.10 0.02 -0.09 -0.04 7.15 6.94 1sqpB1 TYR 107 HE2 0.02 0.00 -0.14 -0.04 6.85 6.70 1sqpB1 THR 108 H -0.07 0.72 0.39 -0.55 8.28 8.77 1sqpB1 THR 108 HA -0.04 0.34 1.08 -0.75 4.39 5.02 1sqpB1 THR 108 HB -0.06 -0.06 -0.00 -0.04 4.32 4.15 1sqpB1 THR 108 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.01 1sqpB1 VAL 109 H 0.01 0.48 0.28 -0.55 8.24 8.46 1sqpB1 VAL 109 HA 0.01 0.28 0.91 -0.75 4.13 4.57 1sqpB1 VAL 109 HB 0.03 -0.00 -0.16 -0.04 2.12 1.95 1sqpB1 VAL 109 HG13 0.03 -0.03 -0.11 -0.04 0.97 0.83 1sqpB1 VAL 109 HG23 0.05 0.05 0.11 -0.04 0.95 1.12 1sqpB1 GLU 110 H 0.01 0.40 0.33 -0.55 8.60 8.80 1sqpB1 GLU 110 HA 0.02 0.37 0.96 -0.75 4.29 4.88 1sqpB1 GLU 110 HB2 0.01 -0.05 0.01 -0.04 2.09 2.02 1sqpB1 GLU 110 HB3 0.01 -0.04 0.12 -0.04 1.99 2.03 1sqpB1 GLU 110 HG2 0.01 0.01 0.16 -0.04 2.34 2.49 1sqpB1 GLU 110 HG3 0.02 0.00 0.09 -0.04 2.34 2.41 1sqpB1 CYS 111 H 0.02 0.54 0.32 -0.55 8.50 8.83 1sqpB1 CYS 111 HA 0.01 0.09 0.11 -0.75 4.58 4.03 1sqpB1 CYS 111 HB2 0.02 -0.05 0.12 -0.04 2.97 3.02 1sqpB1 CYS 111 HB3 0.03 0.18 0.33 -0.04 2.97 3.46 1sqpB1 LEU 112 H 0.01 0.23 0.11 -0.55 8.37 8.17 1sqpB1 LEU 112 HA 0.01 0.14 0.74 -0.75 4.35 4.48 1sqpB1 LEU 112 HB2 0.01 -0.01 0.16 -0.04 1.64 1.76 1sqpB1 LEU 112 HB3 0.01 0.01 0.20 -0.04 1.64 1.82 1sqpB1 LEU 112 HG 0.01 0.04 0.08 -0.04 1.64 1.73 1sqpB1 LEU 112 HD13 0.01 0.02 0.06 -0.04 0.93 0.97 1sqpB1 LEU 112 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1sqpB1 ARG 113 H 0.01 0.54 0.25 -0.55 8.46 8.71 1sqpB1 ARG 113 HA 0.01 0.10 0.39 -0.75 4.34 4.08 1sqpB1 ARG 113 HB2 0.02 0.24 0.12 -0.04 1.90 2.24 1sqpB1 ARG 113 HB3 0.02 -0.09 0.16 -0.04 1.80 1.84 1sqpB1 ARG 113 HG2 0.02 -0.07 -0.07 -0.04 1.67 1.50 1sqpB1 ARG 113 HG3 0.01 0.07 0.06 -0.04 1.67 1.77 1sqpB1 ARG 113 HD2 0.04 0.00 0.02 -0.04 3.22 3.24 1sqpB1 ARG 113 HD3 0.04 -0.08 -0.02 -0.04 3.22 3.13 1sqpB1 ASP 114 H 0.01 0.14 -0.16 -0.55 8.40 7.84 1sqpB1 ASP 114 HA 0.01 0.05 0.18 -0.75 4.63 4.12 1sqpB1 ASP 114 HB2 0.01 0.02 0.03 -0.04 2.71 2.73 1sqpB1 ASP 114 HB3 0.01 0.02 0.10 -0.04 2.70 2.79 1sqpB1 ASP 115 H 0.01 0.50 -0.70 -0.55 8.40 7.65 1sqpB1 ASP 115 HA 0.00 0.14 0.81 -0.75 4.63 4.82 1sqpB1 ASP 115 HB2 0.02 0.11 0.04 -0.04 2.71 2.83 1sqpB1 ASP 115 HB3 0.02 -0.05 0.14 -0.04 2.70 2.77 1sqpB1 VAL 116 H 0.00 0.49 -0.01 -0.55 8.24 8.18 1sqpB1 VAL 116 HA 0.01 0.05 0.24 -0.75 4.13 3.68 1sqpB1 VAL 116 HB -0.00 -0.05 -0.06 -0.04 2.12 1.96 1sqpB1 VAL 116 HG13 0.01 0.05 -0.00 -0.04 0.97 0.98 1sqpB1 VAL 116 HG23 -0.00 0.04 0.01 -0.04 0.95 0.96 1sqpB1 ASP 117 H -0.02 0.15 -0.36 -0.55 8.40 7.63 1sqpB1 ASP 117 HA -0.04 0.05 0.24 -0.75 4.63 4.13 1sqpB1 ASP 117 HB2 -0.03 0.03 0.07 -0.04 2.71 2.74 1sqpB1 ASP 117 HB3 -0.05 0.04 -0.02 -0.04 2.70 2.63 1sqpB1 ILE 118 H -0.05 0.20 -0.08 -0.55 8.25 7.78 1sqpB1 ILE 118 HA -0.24 0.05 0.26 -0.75 4.18 3.50 1sqpB1 ILE 118 HB -0.00 0.09 0.07 -0.04 1.89 2.00 1sqpB1 ILE 118 HG12 -0.07 -0.00 0.03 -0.04 1.49 1.41 1sqpB1 ILE 118 HG13 -0.05 -0.10 0.12 -0.04 1.21 1.15 1sqpB1 ILE 118 HG23 -0.34 0.00 0.01 -0.04 0.93 0.56 1sqpB1 ILE 118 HD13 0.00 0.02 0.04 -0.04 0.88 0.91 1sqpB1 LEU 119 H 0.02 0.34 -0.22 -0.55 8.37 7.96 1sqpB1 LEU 119 HA 0.30 0.05 0.27 -0.75 4.35 4.21 1sqpB1 LEU 119 HB2 0.05 0.07 -0.03 -0.04 1.64 1.70 1sqpB1 LEU 119 HB3 0.07 -0.01 -0.08 -0.04 1.64 1.58 1sqpB1 LEU 119 HG 0.24 -0.06 -0.05 -0.04 1.64 1.73 1sqpB1 LEU 119 HD13 0.07 -0.00 0.00 -0.04 0.93 0.95 1sqpB1 LEU 119 HD23 0.05 0.02 0.03 -0.04 0.89 0.95 1sqpB1 MET 120 H -0.02 0.56 -0.12 -0.55 8.47 8.35 1sqpB1 MET 120 HA -0.02 0.03 0.49 -0.75 4.52 4.26 1sqpB1 MET 120 HB2 -0.03 0.04 0.05 -0.04 2.15 2.17 1sqpB1 MET 120 HB3 -0.07 0.13 0.11 -0.04 2.03 2.16 1sqpB1 MET 120 HG2 -0.04 -0.05 -0.10 -0.04 2.63 2.40 1sqpB1 MET 120 HG3 -0.10 0.01 -0.32 -0.04 2.56 2.11 1sqpB1 MET 120 HE3 0.00 -0.01 -0.11 -0.04 2.10 1.94 1sqpB1 GLU 121 H -0.15 0.52 -0.14 -0.55 8.60 8.28 1sqpB1 GLU 121 HA -0.27 0.01 0.40 -0.75 4.29 3.67 1sqpB1 GLU 121 HB2 -0.25 -0.05 0.07 -0.04 2.09 1.82 1sqpB1 GLU 121 HB3 -0.34 0.19 0.18 -0.04 1.99 1.98 1sqpB1 GLU 121 HG2 -0.49 0.03 -0.19 -0.04 2.34 1.64 1sqpB1 GLU 121 HG3 -0.26 -0.03 -0.10 -0.04 2.34 1.90 1sqpB1 PHE 122 H -0.13 0.48 -0.15 -0.55 8.34 7.98 1sqpB1 PHE 122 HA -0.06 -0.01 0.27 -0.75 4.62 4.07 1sqpB1 PHE 122 HB2 -0.04 0.09 0.14 -0.04 3.15 3.30 1sqpB1 PHE 122 HB3 -0.03 0.00 -0.02 -0.04 3.06 2.97 1sqpB1 PHE 122 HD2 -0.04 -0.03 -0.15 -0.04 7.28 7.03 1sqpB1 PHE 122 HE2 -0.03 -0.06 -0.25 -0.04 7.38 6.99 1sqpB1 PHE 122 HZ -0.04 -0.03 -0.11 -0.04 7.32 7.10 1sqpB1 LEU 123 H 0.08 0.57 -0.24 -0.55 8.37 8.23 1sqpB1 LEU 123 HA 0.04 -0.01 0.25 -0.75 4.35 3.87 1sqpB1 LEU 123 HB2 0.02 0.18 0.27 -0.04 1.64 2.08 1sqpB1 LEU 123 HB3 -0.02 0.07 0.13 -0.04 1.64 1.78 1sqpB1 LEU 123 HG 0.03 -0.02 -0.06 -0.04 1.64 1.55 1sqpB1 LEU 123 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.76 1sqpB1 LEU 123 HD23 0.01 0.00 -0.06 -0.04 0.89 0.81 1sqpB1 LEU 124 H -0.08 0.54 -0.23 -0.55 8.37 8.06 1sqpB1 LEU 124 HA -0.06 -0.00 0.05 -0.75 4.35 3.58 1sqpB1 LEU 124 HB2 -0.26 0.09 0.15 -0.04 1.64 1.58 1sqpB1 LEU 124 HB3 -0.19 -0.01 0.01 -0.04 1.64 1.41 1sqpB1 LEU 124 HG -0.10 0.07 0.00 -0.04 1.64 1.57 1sqpB1 LEU 124 HD13 -0.37 -0.04 -0.09 -0.04 0.93 0.39 1sqpB1 LEU 124 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 1sqpB1 ASN 125 H -0.06 0.50 -0.19 -0.55 8.53 8.24 1sqpB1 ASN 125 HA -0.05 -0.03 0.32 -0.75 4.76 4.24 1sqpB1 ASN 125 HB2 0.05 0.16 0.14 -0.04 2.88 3.19 1sqpB1 ASN 125 HB3 0.00 -0.08 -0.05 -0.04 2.79 2.62 1sqpB1 ASN 125 HD21 -0.06 -0.12 -0.02 -0.04 7.03 6.80 1sqpB1 ASN 125 HD22 -0.04 0.00 0.07 -0.04 7.74 7.73 1sqpB1 VAL 126 H -0.00 0.62 -0.01 -0.55 8.24 8.30 1sqpB1 VAL 126 HA -0.05 -0.02 0.27 -0.75 4.13 3.57 1sqpB1 VAL 126 HB -0.03 0.09 0.11 -0.04 2.12 2.26 1sqpB1 VAL 126 HG13 0.12 -0.04 -0.06 -0.04 0.97 0.96 1sqpB1 VAL 126 HG23 0.03 0.05 0.04 -0.04 0.95 1.03 1sqpB1 THR 127 H -0.09 0.37 -0.31 -0.55 8.28 7.70 1sqpB1 THR 127 HA -0.05 0.05 0.39 -0.75 4.39 4.02 1sqpB1 THR 127 HB -0.10 -0.02 -0.08 -0.04 4.32 4.08 1sqpB1 THR 127 HG23 -0.63 -0.02 -0.06 -0.04 1.22 0.48 1sqpB1 THR 128 H -0.03 0.32 0.02 -0.55 8.28 8.04 1sqpB1 THR 128 HA 0.04 0.21 1.00 -0.75 4.39 4.89 1sqpB1 THR 128 HB 0.05 -0.03 0.11 -0.04 4.32 4.40 1sqpB1 THR 128 HG23 0.04 0.01 -0.15 -0.04 1.22 1.08 1sqpB1 ALA 129 H -0.04 0.35 0.19 -0.55 8.40 8.35 1sqpB1 ALA 129 HA -0.02 0.23 0.95 -0.75 4.34 4.74 1sqpB1 ALA 129 HB3 -0.02 -0.06 0.15 -0.04 1.41 1.43 1sqpB1 PRO 130 HA -0.32 0.04 0.55 -0.51 4.44 4.20 1sqpB1 PRO 130 HB2 -1.67 -0.18 -0.03 -0.04 2.28 0.36 1sqpB1 PRO 130 HB3 -0.46 0.19 0.08 -0.04 2.02 1.79 1sqpB1 PRO 130 HG2 -0.30 -0.07 -0.04 -0.04 2.03 1.57 1sqpB1 PRO 130 HG3 -0.18 0.20 -0.02 -0.04 2.03 1.99 1sqpB1 PRO 130 HD2 -0.08 0.14 -0.30 -0.04 3.68 3.40 1sqpB1 PRO 130 HD3 -0.09 0.06 -0.51 -0.04 3.65 3.07 1sqpB1 GLU 131 H -0.31 0.51 0.31 -0.55 8.60 8.56 1sqpB1 GLU 131 HA 0.00 0.23 0.77 -0.75 4.29 4.54 1sqpB1 GLU 131 HB2 -0.12 0.23 -0.02 -0.04 2.09 2.14 1sqpB1 GLU 131 HB3 -0.08 -0.15 -0.14 -0.04 1.99 1.58 1sqpB1 GLU 131 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.28 1sqpB1 GLU 131 HG3 -0.04 0.08 -0.14 -0.04 2.34 2.19 1sqpB1 PHE 132 H -0.73 0.15 -0.10 -0.55 8.34 7.10 1sqpB1 PHE 132 HA -0.18 -0.03 0.29 -0.75 4.62 3.96 1sqpB1 PHE 132 HB2 -0.46 0.09 -0.01 -0.04 3.15 2.73 1sqpB1 PHE 132 HB3 -0.23 -0.07 0.08 -0.04 3.06 2.80 1sqpB1 PHE 132 HD2 -1.03 -0.02 -0.16 -0.04 7.28 6.04 1sqpB1 PHE 132 HE2 -0.21 0.08 -0.15 -0.04 7.38 7.06 1sqpB1 PHE 132 HZ -0.19 0.10 -0.11 -0.04 7.32 7.08 1sqpB1 ARG 133 H -0.20 0.02 -0.05 -0.55 8.46 7.68 1sqpB1 ARG 133 HA -0.40 0.22 0.66 -0.75 4.34 4.07 1sqpB1 ARG 133 HB2 -0.51 -0.06 0.15 -0.04 1.90 1.44 1sqpB1 ARG 133 HB3 -1.72 -0.12 0.04 -0.04 1.80 -0.03 1sqpB1 ARG 133 HG2 -0.51 0.05 0.04 -0.04 1.67 1.20 1sqpB1 ARG 133 HG3 -0.23 0.12 -0.10 -0.04 1.67 1.42 1sqpB1 ARG 133 HD2 -0.07 -0.09 0.05 -0.04 3.22 3.07 1sqpB1 ARG 133 HD3 0.18 -0.01 0.02 -0.04 3.22 3.37 1sqpB1 ARG 134 H -0.48 0.24 0.20 -0.55 8.46 7.87 1sqpB1 ARG 134 HA -0.12 0.11 0.45 -0.75 4.34 4.02 1sqpB1 ARG 134 HB2 -0.16 0.04 0.25 -0.04 1.90 1.99 1sqpB1 ARG 134 HB3 0.08 -0.01 0.18 -0.04 1.80 2.00 1sqpB1 ARG 134 HG2 0.04 0.02 0.08 -0.04 1.67 1.76 1sqpB1 ARG 134 HG3 -0.01 0.02 0.14 -0.04 1.67 1.78 1sqpB1 ARG 134 HD2 0.06 0.04 0.05 -0.04 3.22 3.33 1sqpB1 ARG 134 HD3 0.05 0.03 0.08 -0.04 3.22 3.33 1sqpB1 TRP 135 H -0.62 0.09 -0.14 -0.55 7.97 6.75 1sqpB1 TRP 135 HA 0.01 0.12 0.21 -0.75 4.62 4.20 1sqpB1 TRP 135 HB2 0.01 0.06 -0.01 -0.04 3.23 3.26 1sqpB1 TRP 135 HB3 0.01 0.05 0.06 -0.04 3.23 3.31 1sqpB1 TRP 135 HD1 0.01 0.06 -0.23 -0.04 7.22 7.02 1sqpB1 TRP 135 HE1 0.01 0.01 0.00 -0.04 10.20 10.19 1sqpB1 TRP 135 HE3 0.02 0.02 0.06 -0.04 7.59 7.64 1sqpB1 TRP 135 HZ2 0.01 0.03 0.02 -0.04 7.44 7.45 1sqpB1 TRP 135 HZ3 0.02 0.05 0.04 -0.04 7.13 7.20 1sqpB1 TRP 135 HH2 0.01 0.06 0.03 -0.04 7.19 7.25 1sqpB1 GLU 136 H -0.63 0.05 -0.21 -0.55 8.60 7.26 1sqpB1 GLU 136 HA 0.11 0.11 0.66 -0.75 4.29 4.42 1sqpB1 GLU 136 HB2 -0.20 0.06 0.13 -0.04 2.09 2.04 1sqpB1 GLU 136 HB3 -0.02 0.04 0.06 -0.04 1.99 2.03 1sqpB1 GLU 136 HG2 0.22 0.06 0.06 -0.04 2.34 2.63 1sqpB1 GLU 136 HG3 -0.32 -0.07 0.07 -0.04 2.34 1.98 1sqpB1 VAL 137 H -0.12 0.66 -0.09 -0.55 8.24 8.13 1sqpB1 VAL 137 HA -0.02 0.06 0.41 -0.75 4.13 3.83 1sqpB1 VAL 137 HB -0.07 0.11 0.04 -0.04 2.12 2.15 1sqpB1 VAL 137 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.68 1sqpB1 VAL 137 HG23 -0.02 -0.02 -0.10 -0.04 0.95 0.76 1sqpB1 ALA 138 H -0.00 0.60 0.06 -0.55 8.40 8.52 1sqpB1 ALA 138 HA 0.01 0.04 0.32 -0.75 4.34 3.96 1sqpB1 ALA 138 HB3 0.07 0.01 0.14 -0.04 1.41 1.59 1sqpB1 ALA 139 H 0.07 0.38 -0.36 -0.55 8.40 7.94 1sqpB1 ALA 139 HA 0.04 -0.00 0.13 -0.75 4.34 3.75 1sqpB1 ALA 139 HB3 0.07 -0.00 0.14 -0.04 1.41 1.58 1sqpB1 LEU 140 H 0.01 0.39 -0.41 -0.55 8.37 7.82 1sqpB1 LEU 140 HA -0.00 0.04 0.59 -0.75 4.35 4.22 1sqpB1 LEU 140 HB2 0.01 -0.02 0.04 -0.04 1.64 1.62 1sqpB1 LEU 140 HB3 -0.01 0.11 0.14 -0.04 1.64 1.84 1sqpB1 LEU 140 HG -0.04 -0.09 -0.14 -0.04 1.64 1.32 1sqpB1 LEU 140 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1sqpB1 LEU 140 HD23 -0.00 -0.00 -0.17 -0.04 0.89 0.68 1sqpB1 GLN 141 H -0.02 0.56 0.02 -0.55 8.47 8.48 1sqpB1 GLN 141 HA -0.07 -0.06 0.45 -0.75 4.36 3.93 1sqpB1 GLN 141 HB2 -0.02 0.18 0.17 -0.04 2.15 2.44 1sqpB1 GLN 141 HB3 -0.04 -0.19 0.11 -0.04 2.02 1.85 1sqpB1 GLN 141 HG2 -0.04 0.24 0.03 -0.04 2.40 2.58 1sqpB1 GLN 141 HG3 -0.02 0.03 0.04 -0.04 2.39 2.40 1sqpB1 GLN 141 HE21 -0.06 0.12 -0.11 -0.04 6.97 6.88 1sqpB1 GLN 141 HE22 -0.04 0.01 -0.14 -0.04 7.69 7.48 1sqpB1 PRO 142 HA -0.02 -0.00 0.33 -0.51 4.44 4.23 1sqpB1 PRO 142 HB2 -0.01 0.08 0.04 -0.04 2.28 2.35 1sqpB1 PRO 142 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 1sqpB1 PRO 142 HG2 0.00 0.07 0.04 -0.04 2.03 2.10 1sqpB1 PRO 142 HG3 -0.01 0.00 0.03 -0.04 2.03 2.01 1sqpB1 PRO 142 HD2 -0.00 0.34 -0.24 -0.04 3.68 3.74 1sqpB1 PRO 142 HD3 -0.01 0.21 0.07 -0.04 3.65 3.88 1sqpB1 GLN 143 H -0.03 0.62 -0.34 -0.55 8.47 8.18 1sqpB1 GLN 143 HA -0.01 -0.03 0.30 -0.75 4.36 3.86 1sqpB1 GLN 143 HB2 -0.01 0.03 0.15 -0.04 2.15 2.27 1sqpB1 GLN 143 HB3 -0.04 0.15 0.13 -0.04 2.02 2.21 1sqpB1 GLN 143 HG2 -0.00 0.07 0.05 -0.04 2.40 2.48 1sqpB1 GLN 143 HG3 0.00 -0.08 0.07 -0.04 2.39 2.33 1sqpB1 GLN 143 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1sqpB1 GLN 143 HE22 0.02 0.00 0.03 -0.04 7.69 7.70 1sqpB1 LEU 144 H -0.08 0.59 -0.22 -0.55 8.37 8.11 1sqpB1 LEU 144 HA -0.23 0.00 0.29 -0.75 4.35 3.66 1sqpB1 LEU 144 HB2 -0.11 0.16 0.21 -0.04 1.64 1.86 1sqpB1 LEU 144 HB3 -0.16 -0.06 0.08 -0.04 1.64 1.46 1sqpB1 LEU 144 HG -0.22 0.07 0.06 -0.04 1.64 1.51 1sqpB1 LEU 144 HD13 -0.14 -0.00 0.08 -0.04 0.93 0.82 1sqpB1 LEU 144 HD23 -0.67 -0.03 -0.02 -0.04 0.89 0.13 1sqpB1 ARG 145 H -0.03 0.31 -0.15 -0.55 8.46 8.03 1sqpB1 ARG 145 HA -0.00 0.01 0.25 -0.75 4.34 3.84 1sqpB1 ARG 145 HB2 -0.02 -0.01 0.10 -0.04 1.90 1.93 1sqpB1 ARG 145 HB3 -0.01 0.18 0.21 -0.04 1.80 2.14 1sqpB1 ARG 145 HG2 -0.01 0.02 -0.01 -0.04 1.67 1.63 1sqpB1 ARG 145 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.57 1sqpB1 ARG 145 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 1sqpB1 ARG 145 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.15 1sqpB1 ILE 146 H -0.01 0.35 -0.05 -0.55 8.25 8.00 1sqpB1 ILE 146 HA -0.01 0.01 0.32 -0.75 4.18 3.74 1sqpB1 ILE 146 HB 0.00 0.05 0.14 -0.04 1.89 2.04 1sqpB1 ILE 146 HG12 -0.00 -0.01 0.01 -0.04 1.49 1.44 1sqpB1 ILE 146 HG13 -0.01 -0.05 0.03 -0.04 1.21 1.15 1sqpB1 ILE 146 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 1sqpB1 ILE 146 HD13 -0.00 0.02 -0.08 -0.04 0.88 0.77 1sqpB1 ASP 147 H 0.03 0.72 0.05 -0.55 8.40 8.65 1sqpB1 ASP 147 HA 0.07 -0.02 0.43 -0.75 4.63 4.36 1sqpB1 ASP 147 HB2 0.10 0.13 0.13 -0.04 2.71 3.03 1sqpB1 ASP 147 HB3 0.27 0.01 0.13 -0.04 2.70 3.07 1sqpB1 LYS 148 H 0.12 0.79 -0.03 -0.55 8.42 8.74 1sqpB1 LYS 148 HA -0.19 -0.06 0.45 -0.75 4.32 3.76 1sqpB1 LYS 148 HB2 0.16 0.12 0.15 -0.04 1.87 2.25 1sqpB1 LYS 148 HB3 0.00 0.07 0.12 -0.04 1.79 1.94 1sqpB1 LYS 148 HG2 -0.11 -0.05 -0.03 -0.04 1.46 1.23 1sqpB1 LYS 148 HG3 0.03 -0.11 0.01 -0.04 1.46 1.35 1sqpB1 LYS 148 HD2 0.11 0.21 -0.06 -0.04 1.69 1.92 1sqpB1 LYS 148 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.62 1sqpB1 LYS 148 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.84 1sqpB1 LYS 148 HE3 0.03 -0.06 -0.12 -0.04 2.99 2.80 1sqpB1 ALA 149 H -0.03 0.66 -0.01 -0.55 8.40 8.48 1sqpB1 ALA 149 HA -0.08 -0.06 0.27 -0.75 4.34 3.71 1sqpB1 ALA 149 HB3 -0.03 -0.00 0.12 -0.04 1.41 1.45 1sqpB1 VAL 150 H -0.04 0.66 -0.12 -0.55 8.24 8.19 1sqpB1 VAL 150 HA -0.04 0.00 0.32 -0.75 4.13 3.66 1sqpB1 VAL 150 HB -0.01 0.08 0.11 -0.04 2.12 2.26 1sqpB1 VAL 150 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 1sqpB1 VAL 150 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 1sqpB1 ALA 151 H -0.14 0.53 -0.03 -0.55 8.40 8.22 1sqpB1 ALA 151 HA -0.09 0.03 0.63 -0.75 4.34 4.15 1sqpB1 ALA 151 HB3 -0.44 -0.01 0.14 -0.04 1.41 1.06 1sqpB1 LEU 152 H -0.26 0.71 0.05 -0.55 8.37 8.33 1sqpB1 LEU 152 HA -0.14 -0.07 0.11 -0.75 4.35 3.50 1sqpB1 LEU 152 HB2 -0.19 0.24 0.07 -0.04 1.64 1.71 1sqpB1 LEU 152 HB3 -0.16 -0.01 0.03 -0.04 1.64 1.46 1sqpB1 LEU 152 HG -0.17 -0.09 0.02 -0.04 1.64 1.36 1sqpB1 LEU 152 HD13 -0.24 -0.01 -0.08 -0.04 0.93 0.56 1sqpB1 LEU 152 HD23 -0.31 -0.01 -0.04 -0.04 0.89 0.49 1sqpB1 GLN 153 H -0.08 0.30 -0.65 -0.55 8.47 7.49 1sqpB1 GLN 153 HA -0.05 0.05 0.61 -0.75 4.36 4.21 1sqpB1 GLN 153 HB2 -0.03 -0.11 0.16 -0.04 2.15 2.13 1sqpB1 GLN 153 HB3 -0.04 0.03 0.07 -0.04 2.02 2.03 1sqpB1 GLN 153 HG2 -0.04 0.39 0.08 -0.04 2.40 2.79 1sqpB1 GLN 153 HG3 -0.02 -0.09 -0.02 -0.04 2.39 2.22 1sqpB1 GLN 153 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.87 1sqpB1 GLN 153 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.62 1sqpB1 ASN 154 H -0.06 0.65 -0.16 -0.55 8.53 8.41 1sqpB1 ASN 154 HA -0.02 0.19 0.88 -0.75 4.76 5.05 1sqpB1 ASN 154 HB2 -0.02 -0.07 0.16 -0.04 2.88 2.92 1sqpB1 ASN 154 HB3 -0.00 -0.10 0.13 -0.04 2.79 2.78 1sqpB1 ASN 154 HD21 -0.01 0.01 0.05 -0.04 7.03 7.04 1sqpB1 ASN 154 HD22 -0.02 -0.01 0.13 -0.04 7.74 7.81 1sqpB1 PRO 155 HA -0.11 0.13 0.57 -0.51 4.44 4.52 1sqpB1 PRO 155 HB2 -1.32 0.01 0.02 -0.04 2.28 0.95 1sqpB1 PRO 155 HB3 -0.34 0.06 0.10 -0.04 2.02 1.80 1sqpB1 PRO 155 HG2 -0.15 -0.01 0.10 -0.04 2.03 1.93 1sqpB1 PRO 155 HG3 -0.08 0.05 0.06 -0.04 2.03 2.02 1sqpB1 PRO 155 HD2 -0.03 0.15 0.25 -0.04 3.68 4.01 1sqpB1 PRO 155 HD3 -0.06 0.23 -0.09 -0.04 3.65 3.68 1sqpB1 GLN 156 H -0.05 0.14 -0.31 -0.55 8.47 7.71 1sqpB1 GLN 156 HA 0.20 0.05 0.12 -0.75 4.36 3.98 1sqpB1 GLN 156 HB2 0.02 0.05 -0.11 -0.04 2.15 2.07 1sqpB1 GLN 156 HB3 -0.04 0.03 -0.03 -0.04 2.02 1.93 1sqpB1 GLN 156 HG2 -0.03 0.06 -0.05 -0.04 2.40 2.34 1sqpB1 GLN 156 HG3 0.18 -0.02 -0.04 -0.04 2.39 2.47 1sqpB1 GLN 156 HE21 0.02 0.06 0.03 -0.04 6.97 7.03 1sqpB1 GLN 156 HE22 0.01 0.02 -0.03 -0.04 7.69 7.66 1sqpB1 ALA 157 H 0.01 0.42 -0.36 -0.55 8.40 7.93 1sqpB1 ALA 157 HA 0.09 0.05 0.46 -0.75 4.34 4.19 1sqpB1 ALA 157 HB3 -0.02 0.05 -0.04 -0.04 1.41 1.36 1sqpB1 HIS 158 H 0.10 0.36 -0.10 -0.55 8.41 8.23 1sqpB1 HIS 158 HA 0.01 0.03 0.35 -0.75 4.63 4.26 1sqpB1 HIS 158 HB2 -0.04 0.09 0.11 -0.04 3.26 3.38 1sqpB1 HIS 158 HB3 -0.03 0.07 0.01 -0.04 3.20 3.21 1sqpB1 HIS 158 HD2 -0.02 0.02 -0.04 -0.04 6.97 6.89 1sqpB1 HIS 158 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.69 1sqpB1 VAL 159 H 0.07 0.37 -0.25 -0.55 8.24 7.88 1sqpB1 VAL 159 HA -0.06 0.03 0.25 -0.75 4.13 3.60 1sqpB1 VAL 159 HB 0.21 0.06 -0.03 -0.04 2.12 2.33 1sqpB1 VAL 159 HG13 -0.10 -0.01 -0.28 -0.04 0.97 0.54 1sqpB1 VAL 159 HG23 0.03 0.06 -0.15 -0.04 0.95 0.85 1sqpB1 ILE 160 H 0.12 0.48 -0.30 -0.55 8.25 8.00 1sqpB1 ILE 160 HA 0.11 0.02 0.35 -0.75 4.18 3.91 1sqpB1 ILE 160 HB 0.17 0.11 0.10 -0.04 1.89 2.23 1sqpB1 ILE 160 HG12 0.06 -0.02 -0.09 -0.04 1.49 1.40 1sqpB1 ILE 160 HG13 0.10 -0.10 -0.22 -0.04 1.21 0.96 1sqpB1 ILE 160 HG23 0.38 -0.01 -0.07 -0.04 0.93 1.18 1sqpB1 ILE 160 HD13 0.13 0.06 -0.05 -0.04 0.88 0.98 1sqpB1 GLU 161 H 0.12 0.59 -0.05 -0.55 8.60 8.71 1sqpB1 GLU 161 HA 0.11 0.00 0.45 -0.75 4.29 4.10 1sqpB1 GLU 161 HB2 0.09 0.13 0.20 -0.04 2.09 2.46 1sqpB1 GLU 161 HB3 0.09 -0.01 -0.07 -0.04 1.99 1.97 1sqpB1 GLU 161 HG2 0.16 -0.13 0.04 -0.04 2.34 2.36 1sqpB1 GLU 161 HG3 0.18 0.18 -0.03 -0.04 2.34 2.63 1sqpB1 ASN 162 H -0.07 0.79 -0.09 -0.55 8.53 8.61 1sqpB1 ASN 162 HA -0.05 0.01 0.29 -0.75 4.76 4.26 1sqpB1 ASN 162 HB2 -0.16 0.11 0.13 -0.04 2.88 2.92 1sqpB1 ASN 162 HB3 -0.13 -0.04 -0.02 -0.04 2.79 2.56 1sqpB1 ASN 162 HD21 -0.38 -0.04 -0.11 -0.04 7.03 6.46 1sqpB1 ASN 162 HD22 -0.25 0.01 -0.15 -0.04 7.74 7.31 1sqpB1 LEU 163 H -0.01 0.65 -0.16 -0.55 8.37 8.30 1sqpB1 LEU 163 HA -0.11 -0.02 0.15 -0.75 4.35 3.61 1sqpB1 LEU 163 HB2 -0.07 0.23 0.07 -0.04 1.64 1.83 1sqpB1 LEU 163 HB3 -0.09 0.05 -0.03 -0.04 1.64 1.53 1sqpB1 LEU 163 HG -0.24 -0.04 -0.09 -0.04 1.64 1.24 1sqpB1 LEU 163 HD13 -0.42 -0.01 -0.21 -0.04 0.93 0.25 1sqpB1 LEU 163 HD23 -0.20 -0.04 -0.22 -0.04 0.89 0.39 1sqpB1 HIS 164 H 0.20 0.47 -0.37 -0.55 8.41 8.17 1sqpB1 HIS 164 HA 0.17 -0.09 0.26 -0.75 4.63 4.21 1sqpB1 HIS 164 HB2 0.09 0.16 0.15 -0.04 3.26 3.61 1sqpB1 HIS 164 HB3 0.12 0.26 -0.07 -0.04 3.20 3.47 1sqpB1 HIS 164 HD2 0.19 -0.09 -0.10 -0.04 6.97 6.92 1sqpB1 HIS 164 HE1 0.43 -0.06 -0.08 -0.04 7.75 7.99 1sqpB1 ALA 165 H 0.11 0.57 0.02 -0.55 8.40 8.55 1sqpB1 ALA 165 HA 0.09 0.00 0.42 -0.75 4.34 4.10 1sqpB1 ALA 165 HB3 0.04 -0.01 0.05 -0.04 1.41 1.45 1sqpB1 ALA 166 H -0.02 0.38 -0.51 -0.55 8.40 7.70 1sqpB1 ALA 166 HA -0.03 0.09 0.33 -0.75 4.34 3.96 1sqpB1 ALA 166 HB3 -0.11 -0.01 -0.34 -0.04 1.41 0.91 1sqpB1 ALA 167 H -0.14 0.44 -0.09 -0.55 8.40 8.06 1sqpB1 ALA 167 HA -0.54 0.02 0.60 -0.75 4.34 3.66 1sqpB1 ALA 167 HB3 -0.46 -0.02 0.05 -0.04 1.41 0.94 1sqpB1 TYR 168 H 0.02 0.64 -0.11 -0.55 8.29 8.29 1sqpB1 TYR 168 HA -0.05 0.11 0.39 -0.75 4.56 4.26 1sqpB1 TYR 168 HB2 0.02 0.09 -0.15 -0.04 3.06 2.99 1sqpB1 TYR 168 HB3 0.02 -0.20 -0.11 -0.04 2.98 2.64 1sqpB1 TYR 168 HD2 0.10 0.15 -0.34 -0.04 7.15 7.02 1sqpB1 TYR 168 HE2 0.20 0.04 -0.17 -0.04 6.85 6.87 1sqpB1 ARG 169 H 0.11 0.48 0.30 -0.55 8.46 8.79 1sqpB1 ARG 169 HA 0.01 0.26 0.62 -0.75 4.34 4.48 1sqpB1 ARG 169 HB2 -0.17 -0.01 0.20 -0.04 1.90 1.88 1sqpB1 ARG 169 HB3 -0.24 0.04 0.11 -0.04 1.80 1.66 1sqpB1 ARG 169 HG2 0.01 -0.06 0.11 -0.04 1.67 1.69 1sqpB1 ARG 169 HG3 -0.06 -0.03 0.07 -0.04 1.67 1.61 1sqpB1 ARG 169 HD2 0.01 0.09 -0.06 -0.04 3.22 3.23 1sqpB1 ARG 169 HD3 0.01 -0.07 0.02 -0.04 3.22 3.14 1sqpB1 ASN 170 H 0.12 -0.04 -0.72 -0.55 8.53 7.34 1sqpB1 ASN 170 HA 0.01 0.28 0.02 -0.75 4.76 4.32 1sqpB1 ASN 170 HB2 0.06 0.05 0.07 -0.04 2.88 3.03 1sqpB1 ASN 170 HB3 0.02 -0.36 0.17 -0.04 2.79 2.58 1sqpB1 ASN 170 HD21 0.01 0.09 -0.05 -0.04 7.03 7.04 1sqpB1 ASN 170 HD22 0.01 0.03 -0.15 -0.04 7.74 7.59 1sqpB1 ALA 171 H -0.08 -0.05 0.06 -0.55 8.40 7.79 1sqpB1 ALA 171 HA -0.08 0.33 0.46 -0.75 4.34 4.30 1sqpB1 ALA 171 HB3 -0.17 0.04 -0.01 -0.04 1.41 1.22 1sqpB1 LEU 172 H -0.30 -0.05 0.04 -0.55 8.37 7.51 1sqpB1 LEU 172 HA -0.30 0.15 0.45 -0.75 4.35 3.89 1sqpB1 LEU 172 HB2 -1.19 -0.02 -0.01 -0.04 1.64 0.37 1sqpB1 LEU 172 HB3 -0.48 0.06 0.02 -0.04 1.64 1.19 1sqpB1 LEU 172 HG -0.48 -0.06 -0.04 -0.04 1.64 1.02 1sqpB1 LEU 172 HD13 -0.61 -0.02 -0.11 -0.04 0.93 0.15 1sqpB1 LEU 172 HD23 -0.78 0.01 -0.09 -0.04 0.89 -0.01 1sqpB1 ALA 173 H 0.01 -0.11 -0.74 -0.55 8.40 7.01 1sqpB1 ALA 173 HA 0.19 0.12 -0.16 -0.75 4.34 3.73 1sqpB1 ALA 173 HB3 0.09 0.09 -0.20 -0.04 1.41 1.35 1sqpB1 ASN 174 H -0.03 0.21 -0.54 -0.55 8.53 7.63 1sqpB1 ASN 174 HA 0.02 -0.02 0.34 -0.75 4.76 4.34 1sqpB1 ASN 174 HB2 -0.07 0.03 -0.16 -0.04 2.88 2.64 1sqpB1 ASN 174 HB3 -0.02 -0.09 -0.04 -0.04 2.79 2.60 1sqpB1 ASN 174 HD21 0.02 0.01 -0.11 -0.04 7.03 6.91 1sqpB1 ASN 174 HD22 0.02 -0.07 -0.13 -0.04 7.74 7.52 1sqpB1 SER 175 H 0.02 0.09 0.14 -0.55 8.46 8.16 1sqpB1 SER 175 HA -0.03 0.21 0.89 -0.75 4.49 4.81 1sqpB1 SER 175 HB2 0.07 0.09 0.06 -0.04 3.95 4.13 1sqpB1 SER 175 HB3 0.07 0.17 0.02 -0.04 3.93 4.15 1sqpB1 LEU 176 H -0.10 0.15 0.07 -0.55 8.37 7.95 1sqpB1 LEU 176 HA -0.22 0.06 0.07 -0.75 4.35 3.50 1sqpB1 LEU 176 HB2 -0.68 0.04 -0.04 -0.04 1.64 0.91 1sqpB1 LEU 176 HB3 -0.29 -0.01 -0.05 -0.04 1.64 1.26 1sqpB1 LEU 176 HG -0.14 -0.00 0.04 -0.04 1.64 1.50 1sqpB1 LEU 176 HD13 -0.14 0.01 -0.05 -0.04 0.93 0.72 1sqpB1 LEU 176 HD23 -0.12 0.01 -0.20 -0.04 0.89 0.54 1sqpB1 TYR 177 H -0.03 0.03 -0.46 -0.55 8.29 7.28 1sqpB1 TYR 177 HA -0.48 0.16 0.85 -0.75 4.56 4.32 1sqpB1 TYR 177 HB2 -0.04 -0.02 -0.07 -0.04 3.06 2.90 1sqpB1 TYR 177 HB3 -0.03 0.04 0.01 -0.04 2.98 2.96 1sqpB1 TYR 177 HD2 -0.19 -0.02 -0.09 -0.04 7.15 6.81 1sqpB1 TYR 177 HE2 -0.08 0.02 -0.08 -0.04 6.85 6.67 1sqpB1 CYS 178 H 0.63 0.12 0.09 -0.55 8.50 8.79 1sqpB1 CYS 178 HA 0.05 0.08 0.47 -0.75 4.58 4.43 1sqpB1 CYS 178 HB2 0.10 -0.02 0.15 -0.04 2.97 3.15 1sqpB1 CYS 178 HB3 0.14 -0.03 0.12 -0.04 2.97 3.16 1sqpB1 PRO 179 HA 0.06 0.05 0.51 -0.51 4.44 4.55 1sqpB1 PRO 179 HB2 -0.09 -0.08 -0.05 -0.04 2.28 2.02 1sqpB1 PRO 179 HB3 0.15 0.10 0.09 -0.04 2.02 2.31 1sqpB1 PRO 179 HG2 -0.21 0.03 -0.03 -0.04 2.03 1.78 1sqpB1 PRO 179 HG3 0.04 0.09 0.03 -0.04 2.03 2.16 1sqpB1 PRO 179 HD2 -0.01 -0.01 0.14 -0.04 3.68 3.76 1sqpB1 PRO 179 HD3 0.04 0.24 0.14 -0.04 3.65 4.03 1sqpB1 ASP 180 H 0.06 0.17 0.14 -0.55 8.40 8.22 1sqpB1 ASP 180 HA -0.00 0.09 0.39 -0.75 4.63 4.35 1sqpB1 ASP 180 HB2 0.07 -0.01 0.08 -0.04 2.71 2.81 1sqpB1 ASP 180 HB3 0.03 0.05 0.03 -0.04 2.70 2.77 1sqpB1 TYR 181 H 0.21 0.07 -0.23 -0.55 8.29 7.79 1sqpB1 TYR 181 HA 0.01 0.11 0.32 -0.75 4.56 4.24 1sqpB1 TYR 181 HB2 0.01 0.04 0.07 -0.04 3.06 3.14 1sqpB1 TYR 181 HB3 0.01 -0.04 0.05 -0.04 2.98 2.96 1sqpB1 TYR 181 HD2 0.01 -0.04 -0.13 -0.04 7.15 6.95 1sqpB1 TYR 181 HE2 0.01 0.02 -0.06 -0.04 6.85 6.77 1sqpB1 ARG 182 H -0.42 0.38 -0.57 -0.55 8.46 7.30 1sqpB1 ARG 182 HA -0.28 0.16 0.63 -0.75 4.34 4.10 1sqpB1 ARG 182 HB2 -0.35 0.16 -0.04 -0.04 1.90 1.63 1sqpB1 ARG 182 HB3 -0.23 -0.06 -0.01 -0.04 1.80 1.46 1sqpB1 ARG 182 HG2 -1.62 -0.10 -0.19 -0.04 1.67 -0.28 1sqpB1 ARG 182 HG3 -0.44 -0.02 -0.08 -0.04 1.67 1.09 1sqpB1 ARG 182 HD2 -0.20 0.01 -0.07 -0.04 3.22 2.91 1sqpB1 ARG 182 HD3 -0.14 -0.00 -0.11 -0.04 3.22 2.93 1sqpB1 ILE 183 H -0.09 0.41 -0.21 -0.55 8.25 7.81 1sqpB1 ILE 183 HA -0.08 -0.07 0.40 -0.75 4.18 3.67 1sqpB1 ILE 183 HB -0.03 0.15 0.16 -0.04 1.89 2.12 1sqpB1 ILE 183 HG12 -0.07 -0.06 -0.04 -0.04 1.49 1.28 1sqpB1 ILE 183 HG13 -0.06 0.08 -0.09 -0.04 1.21 1.10 1sqpB1 ILE 183 HG23 -0.04 0.00 -0.11 -0.04 0.93 0.75 1sqpB1 ILE 183 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 1sqpB1 GLY 184 H -0.06 0.09 0.25 -0.55 8.43 8.16 1sqpB1 GLY 184 HA2 -0.03 -0.01 0.35 -0.51 4.01 3.80 1sqpB1 GLY 184 HA3 -0.02 0.13 0.58 -0.51 4.01 4.19 1sqpB1 LYS 185 H -0.06 0.55 -0.16 -0.55 8.42 8.19 1sqpB1 LYS 185 HA -0.02 0.18 0.85 -0.75 4.32 4.57 1sqpB1 LYS 185 HB2 -0.05 0.09 -0.02 -0.04 1.87 1.85 1sqpB1 LYS 185 HB3 -0.02 -0.07 0.07 -0.04 1.79 1.73 1sqpB1 LYS 185 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 1sqpB1 LYS 185 HG3 0.00 0.02 -0.32 -0.04 1.46 1.13 1sqpB1 LYS 185 HD2 0.07 0.22 0.03 -0.04 1.69 1.97 1sqpB1 LYS 185 HD3 0.06 -0.09 -0.00 -0.04 1.68 1.61 1sqpB1 LYS 185 HE2 0.05 0.07 -0.04 -0.04 2.99 3.02 1sqpB1 LYS 185 HE3 0.07 -0.06 -0.00 -0.04 2.99 2.96 1sqpB1 VAL 186 H -0.08 0.03 0.06 -0.55 8.24 7.71 1sqpB1 VAL 186 HA -0.07 0.05 0.39 -0.75 4.13 3.74 1sqpB1 VAL 186 HB -0.11 -0.05 0.07 -0.04 2.12 1.99 1sqpB1 VAL 186 HG13 -0.14 0.02 -0.11 -0.04 0.97 0.70 1sqpB1 VAL 186 HG23 -0.11 0.05 -0.06 -0.04 0.95 0.79 1sqpB1 THR 187 H -0.06 0.08 0.21 -0.55 8.28 7.96 1sqpB1 THR 187 HA -0.05 0.28 0.70 -0.75 4.39 4.57 1sqpB1 THR 187 HB -0.02 -0.07 0.15 -0.04 4.32 4.34 1sqpB1 THR 187 HG23 -0.02 0.08 0.04 -0.04 1.22 1.29 1sqpB1 PRO 188 HA -0.15 0.08 0.47 -0.51 4.44 4.34 1sqpB1 PRO 188 HB2 0.06 0.09 0.07 -0.04 2.28 2.46 1sqpB1 PRO 188 HB3 -0.01 0.11 0.04 -0.04 2.02 2.12 1sqpB1 PRO 188 HG2 -0.01 -0.03 0.17 -0.04 2.03 2.12 1sqpB1 PRO 188 HG3 -0.03 0.01 0.14 -0.04 2.03 2.11 1sqpB1 PRO 188 HD2 -0.03 0.15 0.25 -0.04 3.68 4.01 1sqpB1 PRO 188 HD3 -0.05 0.15 0.10 -0.04 3.65 3.81 1sqpB1 VAL 189 H -0.01 0.09 -0.23 -0.55 8.24 7.55 1sqpB1 VAL 189 HA 0.11 0.12 0.17 -0.75 4.13 3.79 1sqpB1 VAL 189 HB 0.01 0.06 0.06 -0.04 2.12 2.21 1sqpB1 VAL 189 HG13 0.00 0.00 0.06 -0.04 0.97 0.99 1sqpB1 VAL 189 HG23 0.00 0.01 -0.11 -0.04 0.95 0.81 1sqpB1 GLU 190 H -0.05 0.08 -0.15 -0.55 8.60 7.94 1sqpB1 GLU 190 HA -0.01 0.06 0.36 -0.75 4.29 3.94 1sqpB1 GLU 190 HB2 -0.08 0.07 0.18 -0.04 2.09 2.21 1sqpB1 GLU 190 HB3 -0.07 0.03 0.01 -0.04 1.99 1.91 1sqpB1 GLU 190 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 1sqpB1 GLU 190 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.32 1sqpB1 LEU 191 H -0.29 0.36 -0.36 -0.55 8.37 7.53 1sqpB1 LEU 191 HA -0.31 0.07 0.51 -0.75 4.35 3.86 1sqpB1 LEU 191 HB2 -1.58 0.10 -0.02 -0.04 1.64 0.10 1sqpB1 LEU 191 HB3 -1.47 0.03 -0.09 -0.04 1.64 0.07 1sqpB1 LEU 191 HG -0.38 -0.02 -0.11 -0.04 1.64 1.09 1sqpB1 LEU 191 HD13 -0.54 -0.00 -0.11 -0.04 0.93 0.24 1sqpB1 LEU 191 HD23 -0.35 -0.00 -0.12 -0.04 0.89 0.38 1sqpB1 HIS 192 H -0.29 0.39 -0.00 -0.55 8.41 7.96 1sqpB1 HIS 192 HA 0.14 0.12 0.52 -0.75 4.63 4.67 1sqpB1 HIS 192 HB2 -0.02 0.03 0.17 -0.04 3.26 3.41 1sqpB1 HIS 192 HB3 0.02 -0.01 0.01 -0.04 3.20 3.19 1sqpB1 HIS 192 HD2 0.05 -0.12 -0.22 -0.04 6.97 6.64 1sqpB1 HIS 192 HE1 0.03 0.11 -0.07 -0.04 7.75 7.77 1sqpB1 ASP 193 H 0.02 0.58 -0.19 -0.55 8.40 8.27 1sqpB1 ASP 193 HA -0.00 0.04 0.16 -0.75 4.63 4.07 1sqpB1 ASP 193 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 1sqpB1 ASP 193 HB3 -0.00 -0.01 0.01 -0.04 2.70 2.66 1sqpB1 TYR 194 H 0.06 0.28 -0.29 -0.55 8.29 7.80 1sqpB1 TYR 194 HA 0.03 0.01 0.14 -0.75 4.56 3.99 1sqpB1 TYR 194 HB2 -0.05 0.15 0.17 -0.04 3.06 3.29 1sqpB1 TYR 194 HB3 -0.11 0.08 0.03 -0.04 2.98 2.94 1sqpB1 TYR 194 HD2 0.12 0.01 -0.14 -0.04 7.15 7.11 1sqpB1 TYR 194 HE2 0.12 0.07 -0.15 -0.04 6.85 6.85 1sqpB1 VAL 195 H -0.06 0.50 -0.27 -0.55 8.24 7.86 1sqpB1 VAL 195 HA -0.64 0.00 0.48 -0.75 4.13 3.22 1sqpB1 VAL 195 HB -0.04 0.08 0.16 -0.04 2.12 2.27 1sqpB1 VAL 195 HG13 -0.22 0.01 -0.07 -0.04 0.97 0.66 1sqpB1 VAL 195 HG23 -0.59 -0.00 -0.01 -0.04 0.95 0.30 1sqpB1 GLN 196 H -0.05 0.57 -0.11 -0.55 8.47 8.33 1sqpB1 GLN 196 HA -0.02 0.07 0.07 -0.75 4.36 3.73 1sqpB1 GLN 196 HB2 -0.02 0.05 0.08 -0.04 2.15 2.21 1sqpB1 GLN 196 HB3 -0.03 -0.03 -0.02 -0.04 2.02 1.90 1sqpB1 GLN 196 HG2 0.00 -0.05 -0.01 -0.04 2.40 2.30 1sqpB1 GLN 196 HG3 0.02 0.04 -0.02 -0.04 2.39 2.39 1sqpB1 GLN 196 HE21 0.14 -0.13 -0.02 -0.04 6.97 6.92 1sqpB1 GLN 196 HE22 0.13 0.07 -0.00 -0.04 7.69 7.85 1sqpB1 ASN 197 H -0.21 0.38 -0.30 -0.55 8.53 7.85 1sqpB1 ASN 197 HA -0.15 0.18 0.87 -0.75 4.76 4.90 1sqpB1 ASN 197 HB2 -0.23 -0.21 0.19 -0.04 2.88 2.59 1sqpB1 ASN 197 HB3 -0.16 0.03 -0.05 -0.04 2.79 2.57 1sqpB1 ASN 197 HD21 -0.16 -0.12 -0.11 -0.04 7.03 6.61 1sqpB1 ASN 197 HD22 -0.13 -0.06 -0.00 -0.04 7.74 7.50 1sqpB1 HIS 198 H -0.16 0.29 -0.20 -0.55 8.41 7.79 1sqpB1 HIS 198 HA -0.11 0.17 1.05 -0.75 4.63 4.98 1sqpB1 HIS 198 HB2 0.00 0.06 0.07 -0.04 3.26 3.35 1sqpB1 HIS 198 HB3 -0.15 0.08 0.17 -0.04 3.20 3.26 1sqpB1 HIS 198 HD2 -0.34 0.03 0.02 -0.04 6.97 6.64 1sqpB1 HIS 198 HE1 -0.55 -0.08 -0.08 -0.04 7.75 6.99 1sqpB1 PHE 199 H 0.24 0.65 0.10 -0.55 8.34 8.77 1sqpB1 PHE 199 HA 0.02 0.07 0.55 -0.75 4.62 4.51 1sqpB1 PHE 199 HB2 0.03 0.15 0.25 -0.04 3.15 3.54 1sqpB1 PHE 199 HB3 -0.00 0.02 0.18 -0.04 3.06 3.22 1sqpB1 PHE 199 HD2 0.02 0.12 -0.07 -0.04 7.28 7.31 1sqpB1 PHE 199 HE2 0.10 -0.01 -0.10 -0.04 7.38 7.33 1sqpB1 PHE 199 HZ 0.38 -0.08 -0.13 -0.04 7.32 7.44 1sqpB1 THR 200 H 0.07 0.45 -0.35 -0.55 8.28 7.90 1sqpB1 THR 200 HA 0.05 0.21 0.84 -0.75 4.39 4.73 1sqpB1 THR 200 HB 0.01 -0.04 -0.05 -0.04 4.32 4.20 1sqpB1 THR 200 HG23 0.00 -0.04 -0.35 -0.04 1.22 0.79 1sqpB1 SER 201 H 0.01 0.93 0.38 -0.55 8.46 9.23 1sqpB1 SER 201 HA 0.01 0.04 0.28 -0.75 4.49 4.05 1sqpB1 SER 201 HB2 0.00 -0.00 0.24 -0.04 3.95 4.15 1sqpB1 SER 201 HB3 -0.00 -0.16 0.01 -0.04 3.93 3.74 1sqpB1 ALA 202 H 0.00 0.07 -0.03 -0.55 8.40 7.90 1sqpB1 ALA 202 HA 0.01 0.07 0.24 -0.75 4.34 3.91 1sqpB1 ALA 202 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 1sqpB1 ARG 203 H 0.00 0.52 -0.27 -0.55 8.46 8.16 1sqpB1 ARG 203 HA -0.01 0.12 0.85 -0.75 4.34 4.55 1sqpB1 ARG 203 HB2 -0.01 0.11 0.22 -0.04 1.90 2.18 1sqpB1 ARG 203 HB3 -0.06 -0.08 0.35 -0.04 1.80 1.97 1sqpB1 ARG 203 HG2 -0.05 0.01 -0.05 -0.04 1.67 1.54 1sqpB1 ARG 203 HG3 -0.02 -0.14 -0.12 -0.04 1.67 1.35 1sqpB1 ARG 203 HD2 -0.05 0.03 -0.03 -0.04 3.22 3.13 1sqpB1 ARG 203 HD3 -0.02 -0.04 0.04 -0.04 3.22 3.16 1sqpB1 MET 204 H 0.00 0.41 -0.04 -0.55 8.47 8.30 1sqpB1 MET 204 HA 0.01 0.25 1.13 -0.75 4.52 5.15 1sqpB1 MET 204 HB2 0.00 0.13 -0.07 -0.04 2.15 2.17 1sqpB1 MET 204 HB3 -0.00 -0.10 -0.12 -0.04 2.03 1.76 1sqpB1 MET 204 HG2 -0.07 -0.00 -0.13 -0.04 2.63 2.39 1sqpB1 MET 204 HG3 -0.01 0.07 -0.40 -0.04 2.56 2.17 1sqpB1 MET 204 HE3 -0.03 -0.03 -0.17 -0.04 2.10 1.84 1sqpB1 ALA 205 H 0.06 0.58 0.37 -0.55 8.40 8.86 1sqpB1 ALA 205 HA -0.01 0.18 0.91 -0.75 4.34 4.66 1sqpB1 ALA 205 HB3 0.02 -0.01 -0.01 -0.04 1.41 1.37 1sqpB1 LEU 206 H -0.02 0.74 0.33 -0.55 8.37 8.88 1sqpB1 LEU 206 HA 0.07 0.19 1.03 -0.75 4.35 4.88 1sqpB1 LEU 206 HB2 0.01 0.04 0.01 -0.04 1.64 1.66 1sqpB1 LEU 206 HB3 -0.02 -0.03 0.18 -0.04 1.64 1.73 1sqpB1 LEU 206 HG 0.01 -0.07 -0.16 -0.04 1.64 1.38 1sqpB1 LEU 206 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 1sqpB1 LEU 206 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 1sqpB1 ILE 207 H 0.15 0.91 0.34 -0.55 8.25 9.09 1sqpB1 ILE 207 HA 0.02 0.27 1.05 -0.75 4.18 4.78 1sqpB1 ILE 207 HB 0.20 -0.08 0.08 -0.04 1.89 2.05 1sqpB1 ILE 207 HG12 0.21 0.11 -0.11 -0.04 1.49 1.67 1sqpB1 ILE 207 HG13 -0.23 -0.04 -0.15 -0.04 1.21 0.75 1sqpB1 ILE 207 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.72 1sqpB1 ILE 207 HD13 -0.07 0.01 -0.31 -0.04 0.88 0.47 1sqpB1 GLY 208 H 0.04 0.68 0.42 -0.55 8.43 9.02 1sqpB1 GLY 208 HA2 0.05 0.23 1.11 -0.51 4.01 4.89 1sqpB1 GLY 208 HA3 0.04 -0.06 0.29 -0.51 4.01 3.77 1sqpB1 LEU 209 H 0.05 1.10 0.46 -0.55 8.37 9.44 1sqpB1 LEU 209 HA 0.04 0.19 1.11 -0.75 4.35 4.94 1sqpB1 LEU 209 HB2 0.09 0.05 0.16 -0.04 1.64 1.90 1sqpB1 LEU 209 HB3 0.05 -0.04 0.08 -0.04 1.64 1.69 1sqpB1 LEU 209 HG 0.08 0.07 0.23 -0.04 1.64 1.98 1sqpB1 LEU 209 HD13 0.31 0.01 -0.18 -0.04 0.93 1.03 1sqpB1 LEU 209 HD23 0.08 -0.00 0.03 -0.04 0.89 0.95 1sqpB1 GLY 210 H -0.04 0.47 0.43 -0.55 8.43 8.74 1sqpB1 GLY 210 HA2 -0.08 -0.12 0.49 -0.51 4.01 3.80 1sqpB1 GLY 210 HA3 -0.02 0.23 0.75 -0.51 4.01 4.46 1sqpB1 VAL 211 H -0.02 0.12 -0.21 -0.55 8.24 7.58 1sqpB1 VAL 211 HA -0.01 0.18 0.61 -0.75 4.13 4.16 1sqpB1 VAL 211 HB 0.02 0.00 -0.15 -0.04 2.12 1.95 1sqpB1 VAL 211 HG13 0.01 -0.01 0.01 -0.04 0.97 0.93 1sqpB1 VAL 211 HG23 0.01 0.03 -0.31 -0.04 0.95 0.63 1sqpB1 SER 212 H 0.00 0.14 0.09 -0.55 8.46 8.15 1sqpB1 SER 212 HA 0.01 0.19 0.83 -0.75 4.49 4.76 1sqpB1 SER 212 HB2 0.02 0.06 0.12 -0.04 3.95 4.10 1sqpB1 SER 212 HB3 0.01 0.08 0.04 -0.04 3.93 4.01 1sqpB1 HIS 213 H 0.12 0.20 0.11 -0.55 8.41 8.29 1sqpB1 HIS 213 HA -0.01 0.09 0.40 -0.75 4.63 4.36 1sqpB1 HIS 213 HB2 -0.00 0.01 0.11 -0.04 3.26 3.33 1sqpB1 HIS 213 HB3 -0.00 0.08 0.02 -0.04 3.20 3.26 1sqpB1 HIS 213 HD2 0.00 0.04 -0.12 -0.04 6.97 6.85 1sqpB1 HIS 213 HE1 -0.08 0.16 -0.51 -0.04 7.75 7.27 1sqpB1 PRO 214 HA -0.04 0.12 0.38 -0.51 4.44 4.40 1sqpB1 PRO 214 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 1sqpB1 PRO 214 HB3 0.00 0.10 0.05 -0.04 2.02 2.13 1sqpB1 PRO 214 HG2 0.03 0.08 0.04 -0.04 2.03 2.14 1sqpB1 PRO 214 HG3 0.04 0.10 0.04 -0.04 2.03 2.17 1sqpB1 PRO 214 HD2 0.05 -0.01 0.04 -0.04 3.68 3.72 1sqpB1 PRO 214 HD3 0.11 0.13 0.11 -0.04 3.65 3.96 1sqpB1 VAL 215 H 0.00 0.11 -0.48 -0.55 8.24 7.32 1sqpB1 VAL 215 HA -0.00 0.08 0.18 -0.75 4.13 3.64 1sqpB1 VAL 215 HB 0.00 0.01 0.08 -0.04 2.12 2.18 1sqpB1 VAL 215 HG13 0.01 0.02 -0.15 -0.04 0.97 0.80 1sqpB1 VAL 215 HG23 0.01 0.01 -0.03 -0.04 0.95 0.89 1sqpB1 LEU 216 H -0.03 0.39 -0.08 -0.55 8.37 8.11 1sqpB1 LEU 216 HA -0.02 0.05 0.40 -0.75 4.35 4.02 1sqpB1 LEU 216 HB2 -0.07 0.04 0.10 -0.04 1.64 1.67 1sqpB1 LEU 216 HB3 -0.08 0.07 -0.05 -0.04 1.64 1.53 1sqpB1 LEU 216 HG 0.02 -0.05 -0.10 -0.04 1.64 1.47 1sqpB1 LEU 216 HD13 0.04 0.02 -0.17 -0.04 0.93 0.78 1sqpB1 LEU 216 HD23 0.01 -0.00 -0.15 -0.04 0.89 0.70 1sqpB1 LYS 217 H -0.19 0.67 -0.14 -0.55 8.42 8.20 1sqpB1 LYS 217 HA -0.14 0.01 0.19 -0.75 4.32 3.62 1sqpB1 LYS 217 HB2 -0.30 0.13 0.03 -0.04 1.87 1.69 1sqpB1 LYS 217 HB3 -0.11 0.05 0.00 -0.04 1.79 1.69 1sqpB1 LYS 217 HG2 -0.10 -0.02 -0.01 -0.04 1.46 1.29 1sqpB1 LYS 217 HG3 -0.21 -0.01 -0.06 -0.04 1.46 1.14 1sqpB1 LYS 217 HD2 -0.07 -0.02 -0.08 -0.04 1.69 1.48 1sqpB1 LYS 217 HD3 -0.05 0.01 -0.06 -0.04 1.68 1.53 1sqpB1 LYS 217 HE2 -0.03 0.03 -0.08 -0.04 2.99 2.87 1sqpB1 LYS 217 HE3 -0.07 -0.02 -0.10 -0.04 2.99 2.76 1sqpB1 GLN 218 H -0.05 0.46 -0.30 -0.55 8.47 8.04 1sqpB1 GLN 218 HA -0.04 0.01 0.35 -0.75 4.36 3.92 1sqpB1 GLN 218 HB2 -0.01 0.10 0.09 -0.04 2.15 2.29 1sqpB1 GLN 218 HB3 0.01 0.06 0.17 -0.04 2.02 2.22 1sqpB1 GLN 218 HG2 0.01 -0.03 -0.04 -0.04 2.40 2.29 1sqpB1 GLN 218 HG3 -0.02 -0.02 -0.06 -0.04 2.39 2.26 1sqpB1 GLN 218 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1sqpB1 GLN 218 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.59 1sqpB1 VAL 219 H 0.03 0.66 0.04 -0.55 8.24 8.42 1sqpB1 VAL 219 HA 0.23 -0.02 0.29 -0.75 4.13 3.88 1sqpB1 VAL 219 HB 0.16 -0.00 0.01 -0.04 2.12 2.24 1sqpB1 VAL 219 HG13 0.14 -0.01 -0.02 -0.04 0.97 1.04 1sqpB1 VAL 219 HG23 0.03 0.09 0.05 -0.04 0.95 1.08 1sqpB1 ALA 220 H -0.00 0.70 -0.22 -0.55 8.40 8.33 1sqpB1 ALA 220 HA 0.02 0.00 0.38 -0.75 4.34 3.98 1sqpB1 ALA 220 HB3 -0.04 0.02 -0.03 -0.04 1.41 1.32 1sqpB1 GLU 221 H -0.04 0.65 -0.07 -0.55 8.60 8.59 1sqpB1 GLU 221 HA -0.05 -0.03 0.33 -0.75 4.29 3.79 1sqpB1 GLU 221 HB2 -0.05 0.25 0.21 -0.04 2.09 2.46 1sqpB1 GLU 221 HB3 -0.07 -0.02 0.01 -0.04 1.99 1.87 1sqpB1 GLU 221 HG2 -0.05 -0.04 -0.00 -0.04 2.34 2.21 1sqpB1 GLU 221 HG3 -0.04 -0.04 0.04 -0.04 2.34 2.26 1sqpB1 GLN 222 H -0.10 0.53 -0.11 -0.55 8.47 8.25 1sqpB1 GLN 222 HA -0.29 0.05 0.48 -0.75 4.36 3.85 1sqpB1 GLN 222 HB2 -0.23 0.07 0.04 -0.04 2.15 1.99 1sqpB1 GLN 222 HB3 -1.36 -0.01 -0.08 -0.04 2.02 0.53 1sqpB1 GLN 222 HG2 -0.35 -0.00 -0.00 -0.04 2.40 2.00 1sqpB1 GLN 222 HG3 -0.18 -0.02 -0.04 -0.04 2.39 2.10 1sqpB1 GLN 222 HE21 0.02 -0.05 -0.05 -0.04 6.97 6.85 1sqpB1 GLN 222 HE22 -0.51 0.04 -0.06 -0.04 7.69 7.12 1sqpB1 PHE 223 H 0.02 0.72 0.07 -0.55 8.34 8.60 1sqpB1 PHE 223 HA -0.02 0.20 0.71 -0.75 4.62 4.76 1sqpB1 PHE 223 HB2 -0.02 0.07 0.08 -0.04 3.15 3.24 1sqpB1 PHE 223 HB3 -0.02 -0.01 0.04 -0.04 3.06 3.03 1sqpB1 PHE 223 HD2 -0.02 0.02 -0.01 -0.04 7.28 7.23 1sqpB1 PHE 223 HE2 -0.02 -0.03 -0.07 -0.04 7.38 7.21 1sqpB1 PHE 223 HZ -0.03 -0.04 -0.06 -0.04 7.32 7.15 1sqpB1 LEU 224 H 0.05 0.36 0.04 -0.55 8.37 8.27 1sqpB1 LEU 224 HA 0.06 0.24 0.60 -0.75 4.35 4.49 1sqpB1 LEU 224 HB2 0.02 0.02 0.12 -0.04 1.64 1.76 1sqpB1 LEU 224 HB3 0.02 -0.02 0.11 -0.04 1.64 1.71 1sqpB1 LEU 224 HG 0.08 -0.06 -0.26 -0.04 1.64 1.37 1sqpB1 LEU 224 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.75 1sqpB1 LEU 224 HD23 0.02 0.03 -0.16 -0.04 0.89 0.75 1sqpB1 ASN 225 H -0.01 0.18 -0.36 -0.55 8.53 7.80 1sqpB1 ASN 225 HA -0.00 0.11 0.96 -0.75 4.76 5.08 1sqpB1 ASN 225 HB2 -0.03 0.09 0.06 -0.04 2.88 2.95 1sqpB1 ASN 225 HB3 -0.03 0.02 0.15 -0.04 2.79 2.89 1sqpB1 ASN 225 HD21 -0.02 -0.06 -0.01 -0.04 7.03 6.89 1sqpB1 ASN 225 HD22 -0.03 0.04 0.03 -0.04 7.74 7.74 1sqpB1 ILE 226 H 0.01 0.46 0.03 -0.55 8.25 8.20 1sqpB1 ILE 226 HA 0.01 0.14 0.78 -0.75 4.18 4.36 1sqpB1 ILE 226 HB 0.04 -0.08 0.21 -0.04 1.89 2.01 1sqpB1 ILE 226 HG12 0.03 -0.19 -0.40 -0.04 1.49 0.89 1sqpB1 ILE 226 HG13 0.05 0.07 -0.00 -0.04 1.21 1.29 1sqpB1 ILE 226 HG23 0.03 0.02 -0.03 -0.04 0.93 0.90 1sqpB1 ILE 226 HD13 0.05 0.03 -0.00 -0.04 0.88 0.92 1sqpB1 ARG 227 H -0.00 0.29 0.06 -0.55 8.46 8.26 1sqpB1 ARG 227 HA -0.00 -0.00 0.13 -0.75 4.34 3.72 1sqpB1 ARG 227 HB2 -0.00 -0.01 -0.02 -0.04 1.90 1.82 1sqpB1 ARG 227 HB3 -0.01 0.01 0.04 -0.04 1.80 1.80 1sqpB1 ARG 227 HG2 -0.00 -0.04 0.23 -0.04 1.67 1.81 1sqpB1 ARG 227 HG3 -0.00 0.06 0.13 -0.04 1.67 1.82 1sqpB1 ARG 227 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 1sqpB1 ARG 227 HD3 -0.01 -0.06 -0.02 -0.04 3.22 3.08 1sqpB1 GLY 228 H -0.02 0.10 0.06 -0.55 8.43 8.03 1sqpB1 GLY 228 HA2 -0.02 0.04 0.25 -0.51 4.01 3.77 1sqpB1 GLY 228 HA3 -0.02 0.05 0.53 -0.51 4.01 4.07 1sqpB1 GLY 229 H -0.03 0.04 0.08 -0.55 8.43 7.97 1sqpB1 GLY 229 HA2 -0.07 0.14 0.83 -0.51 4.01 4.40 1sqpB1 GLY 229 HA3 -0.09 0.12 0.44 -0.51 4.01 3.97 1sqpB1 LEU 230 H -0.11 0.49 0.27 -0.55 8.37 8.47 1sqpB1 LEU 230 HA -0.02 0.02 0.56 -0.75 4.35 4.16 1sqpB1 LEU 230 HB2 -0.04 0.20 0.18 -0.04 1.64 1.94 1sqpB1 LEU 230 HB3 0.01 -0.03 0.07 -0.04 1.64 1.65 1sqpB1 LEU 230 HG 0.06 0.05 0.04 -0.04 1.64 1.75 1sqpB1 LEU 230 HD13 0.04 -0.02 0.06 -0.04 0.93 0.96 1sqpB1 LEU 230 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 1sqpB1 GLY 231 H 0.01 -0.03 0.16 -0.55 8.43 8.02 1sqpB1 GLY 231 HA2 -0.00 0.25 0.87 -0.51 4.01 4.62 1sqpB1 GLY 231 HA3 0.01 -0.02 0.31 -0.51 4.01 3.80 1sqpB1 LEU 232 H 0.04 -0.01 0.11 -0.55 8.37 7.96 1sqpB1 LEU 232 HA 0.05 0.06 0.38 -0.75 4.35 4.09 1sqpB1 LEU 232 HB2 0.08 -0.11 -0.49 -0.04 1.64 1.08 1sqpB1 LEU 232 HB3 0.05 0.05 -0.02 -0.04 1.64 1.69 1sqpB1 LEU 232 HG 0.04 -0.04 0.08 -0.04 1.64 1.68 1sqpB1 LEU 232 HD13 0.06 -0.03 0.06 -0.04 0.93 0.98 1sqpB1 LEU 232 HD23 0.04 0.06 0.04 -0.04 0.89 0.98 1sqpB1 SER 233 H 0.07 0.22 0.20 -0.55 8.46 8.40 1sqpB1 SER 233 HA 0.21 0.17 0.62 -0.75 4.49 4.73 1sqpB1 SER 233 HB2 0.07 0.15 0.17 -0.04 3.95 4.30 1sqpB1 SER 233 HB3 0.08 -0.04 0.01 -0.04 3.93 3.94 1sqpB1 GLY 234 H 0.08 0.10 -0.17 -0.55 8.43 7.89 1sqpB1 GLY 234 HA2 0.04 0.05 0.76 -0.51 4.01 4.35 1sqpB1 GLY 234 HA3 0.05 0.07 0.33 -0.51 4.01 3.94 1sqpB1 ALA 235 H 0.11 0.30 -0.32 -0.55 8.40 7.94 1sqpB1 ALA 235 HA 0.06 0.09 0.59 -0.75 4.34 4.32 1sqpB1 ALA 235 HB3 0.07 0.03 0.00 -0.04 1.41 1.47 1sqpB1 LYS 236 H -0.01 -0.00 -0.18 -0.55 8.42 7.67 1sqpB1 LYS 236 HA 0.00 -0.14 0.27 -0.75 4.32 3.70 1sqpB1 LYS 236 HB2 0.03 0.12 -0.35 -0.04 1.87 1.63 1sqpB1 LYS 236 HB3 0.03 0.14 -0.32 -0.04 1.79 1.59 1sqpB1 LYS 236 HG2 0.04 0.01 -0.28 -0.04 1.46 1.19 1sqpB1 LYS 236 HG3 0.04 -0.01 -0.32 -0.04 1.46 1.12 1sqpB1 LYS 236 HD2 0.04 0.03 -0.07 -0.04 1.69 1.64 1sqpB1 LYS 236 HD3 0.04 0.01 -0.06 -0.04 1.68 1.63 1sqpB1 LYS 236 HE2 0.04 -0.08 -0.01 -0.04 2.99 2.90 1sqpB1 LYS 236 HE3 0.04 -0.00 -0.00 -0.04 2.99 2.98 1sqpB1 ALA 237 H -0.01 0.12 0.03 -0.55 8.40 8.00 1sqpB1 ALA 237 HA -0.03 -0.08 0.26 -0.75 4.34 3.74 1sqpB1 ALA 237 HB3 -0.14 0.01 0.00 -0.04 1.41 1.25 1sqpB1 LYS 238 H 0.08 0.15 0.23 -0.55 8.42 8.33 1sqpB1 LYS 238 HA 0.14 0.18 0.85 -0.75 4.32 4.74 1sqpB1 LYS 238 HB2 0.06 -0.01 0.22 -0.04 1.87 2.09 1sqpB1 LYS 238 HB3 0.07 0.02 0.13 -0.04 1.79 1.98 1sqpB1 LYS 238 HG2 0.05 0.05 -0.01 -0.04 1.46 1.50 1sqpB1 LYS 238 HG3 0.04 0.00 0.04 -0.04 1.46 1.50 1sqpB1 LYS 238 HD2 0.09 0.01 0.10 -0.04 1.69 1.86 1sqpB1 LYS 238 HD3 0.06 -0.01 0.02 -0.04 1.68 1.70 1sqpB1 LYS 238 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 1sqpB1 LYS 238 HE3 0.10 0.09 0.05 -0.04 2.99 3.19 1sqpB1 TYR 239 H 0.32 0.24 0.03 -0.55 8.29 8.33 1sqpB1 TYR 239 HA 0.05 -0.03 0.53 -0.75 4.56 4.36 1sqpB1 TYR 239 HB2 0.13 -0.09 0.02 -0.04 3.06 3.08 1sqpB1 TYR 239 HB3 0.06 0.03 0.07 -0.04 2.98 3.09 1sqpB1 TYR 239 HD2 -0.29 -0.06 -0.23 -0.04 7.15 6.53 1sqpB1 TYR 239 HE2 -0.18 0.06 -0.11 -0.04 6.85 6.57 1sqpB1 HIS 240 H -0.78 0.58 0.25 -0.55 8.41 7.92 1sqpB1 HIS 240 HA -0.13 0.09 0.79 -0.75 4.63 4.63 1sqpB1 HIS 240 HB2 -0.08 -0.07 -0.10 -0.04 3.26 2.97 1sqpB1 HIS 240 HB3 -0.15 -0.12 0.09 -0.04 3.20 2.97 1sqpB1 HIS 240 HD2 -0.06 -0.11 -0.02 -0.04 6.97 6.73 1sqpB1 HIS 240 HE1 -0.07 -0.07 0.01 -0.04 7.75 7.57 1sqpB1 GLY 241 H -0.74 0.52 0.36 -0.55 8.43 8.03 1sqpB1 GLY 241 HA2 -0.51 -0.05 0.47 -0.51 4.01 3.41 1sqpB1 GLY 241 HA3 -0.38 0.17 0.95 -0.51 4.01 4.24 1sqpB1 GLY 242 H -0.22 0.35 0.33 -0.55 8.43 8.35 1sqpB1 GLY 242 HA2 -0.13 -0.05 0.40 -0.51 4.01 3.71 1sqpB1 GLY 242 HA3 -0.21 0.21 0.86 -0.51 4.01 4.36 1sqpB1 GLU 243 H -0.06 0.21 0.20 -0.55 8.60 8.40 1sqpB1 GLU 243 HA -0.11 0.33 1.04 -0.75 4.29 4.79 1sqpB1 GLU 243 HB2 -0.10 0.07 -0.04 -0.04 2.09 1.98 1sqpB1 GLU 243 HB3 -0.07 -0.08 -0.25 -0.04 1.99 1.55 1sqpB1 GLU 243 HG2 0.03 -0.02 0.05 -0.04 2.34 2.36 1sqpB1 GLU 243 HG3 -0.00 -0.02 -0.21 -0.04 2.34 2.06 1sqpB1 ILE 244 H -0.10 0.55 0.39 -0.55 8.25 8.55 1sqpB1 ILE 244 HA -0.05 0.15 0.86 -0.75 4.18 4.40 1sqpB1 ILE 244 HB -0.09 -0.07 0.02 -0.04 1.89 1.71 1sqpB1 ILE 244 HG12 -0.03 0.10 -0.10 -0.04 1.49 1.42 1sqpB1 ILE 244 HG13 -0.06 -0.00 -0.37 -0.04 1.21 0.74 1sqpB1 ILE 244 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.72 1sqpB1 ILE 244 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.71 1sqpB1 ARG 245 H -0.05 0.24 0.14 -0.55 8.46 8.24 1sqpB1 ARG 245 HA -0.11 0.23 0.85 -0.75 4.34 4.56 1sqpB1 ARG 245 HB2 -0.06 0.00 0.09 -0.04 1.90 1.89 1sqpB1 ARG 245 HB3 -0.12 -0.04 -0.03 -0.04 1.80 1.57 1sqpB1 ARG 245 HG2 -0.23 0.06 -0.23 -0.04 1.67 1.23 1sqpB1 ARG 245 HG3 -0.14 -0.04 -0.41 -0.04 1.67 1.03 1sqpB1 ARG 245 HD2 -0.36 0.01 -0.13 -0.04 3.22 2.69 1sqpB1 ARG 245 HD3 -0.31 -0.04 -0.09 -0.04 3.22 2.73 1sqpB1 GLU 246 H -0.07 0.52 0.23 -0.55 8.60 8.75 1sqpB1 GLU 246 HA -0.01 0.16 0.92 -0.75 4.29 4.61 1sqpB1 GLU 246 HB2 -0.04 0.02 -0.06 -0.04 2.09 1.97 1sqpB1 GLU 246 HB3 -0.00 -0.05 0.26 -0.04 1.99 2.15 1sqpB1 GLU 246 HG2 0.04 0.11 -0.06 -0.04 2.34 2.39 1sqpB1 GLU 246 HG3 0.08 0.02 0.04 -0.04 2.34 2.43 1sqpB1 GLN 247 H -0.01 0.17 0.05 -0.55 8.47 8.14 1sqpB1 GLN 247 HA -0.02 0.19 0.80 -0.75 4.36 4.58 1sqpB1 GLN 247 HB2 -0.00 0.04 0.15 -0.04 2.15 2.30 1sqpB1 GLN 247 HB3 -0.00 0.00 -0.08 -0.04 2.02 1.90 1sqpB1 GLN 247 HG2 -0.02 0.00 0.07 -0.04 2.40 2.41 1sqpB1 GLN 247 HG3 -0.01 0.06 0.04 -0.04 2.39 2.44 1sqpB1 GLN 247 HE21 -0.01 -0.03 0.11 -0.04 6.97 7.00 1sqpB1 GLN 247 HE22 -0.00 0.07 -0.01 -0.04 7.69 7.71 1sqpB1 ASN 248 H 0.00 0.11 0.17 -0.55 8.53 8.26 1sqpB1 ASN 248 HA 0.01 0.25 0.66 -0.75 4.76 4.93 1sqpB1 ASN 248 HB2 0.01 0.02 -0.02 -0.04 2.88 2.85 1sqpB1 ASN 248 HB3 0.02 -0.04 -0.30 -0.04 2.79 2.43 1sqpB1 ASN 248 HD21 0.00 0.04 -0.00 -0.04 7.03 7.03 1sqpB1 ASN 248 HD22 0.01 -0.05 0.16 -0.04 7.74 7.82 1sqpB1 GLY 249 H 0.01 -0.00 -0.06 -0.55 8.43 7.83 1sqpB1 GLY 249 HA2 0.01 0.00 0.36 -0.51 4.01 3.87 1sqpB1 GLY 249 HA3 0.01 0.15 0.63 -0.51 4.01 4.29 1sqpB1 ASP 250 H 0.01 0.41 -0.08 -0.55 8.40 8.19 1sqpB1 ASP 250 HA 0.02 -0.02 0.37 -0.75 4.63 4.25 1sqpB1 ASP 250 HB2 0.02 -0.15 -0.28 -0.04 2.71 2.26 1sqpB1 ASP 250 HB3 0.05 0.12 -0.23 -0.04 2.70 2.60 1sqpB1 SER 251 H 0.03 0.09 0.13 -0.55 8.46 8.17 1sqpB1 SER 251 HA 0.03 0.03 0.19 -0.75 4.49 3.98 1sqpB1 SER 251 HB2 0.04 0.01 0.09 -0.04 3.95 4.04 1sqpB1 SER 251 HB3 0.03 0.01 0.16 -0.04 3.93 4.08 1sqpB1 LEU 252 H 0.08 0.14 0.07 -0.55 8.37 8.11 1sqpB1 LEU 252 HA 0.04 0.03 0.96 -0.75 4.35 4.63 1sqpB1 LEU 252 HB2 0.01 0.07 -0.18 -0.04 1.64 1.50 1sqpB1 LEU 252 HB3 0.03 -0.04 -0.22 -0.04 1.64 1.37 1sqpB1 LEU 252 HG 0.06 -0.11 -0.10 -0.04 1.64 1.44 1sqpB1 LEU 252 HD13 0.10 0.01 -0.10 -0.04 0.93 0.89 1sqpB1 LEU 252 HD23 0.03 0.01 -0.15 -0.04 0.89 0.73 1sqpB1 VAL 253 H 0.01 0.95 0.34 -0.55 8.24 8.99 1sqpB1 VAL 253 HA 0.07 0.21 0.69 -0.75 4.13 4.34 1sqpB1 VAL 253 HB -0.01 0.08 -0.02 -0.04 2.12 2.13 1sqpB1 VAL 253 HG13 -0.04 -0.02 -0.39 -0.04 0.97 0.49 1sqpB1 VAL 253 HG23 0.01 -0.05 -0.08 -0.04 0.95 0.79 1sqpB1 HIS 254 H 0.16 0.64 0.37 -0.55 8.41 9.03 1sqpB1 HIS 254 HA -0.07 0.38 1.12 -0.75 4.63 5.30 1sqpB1 HIS 254 HB2 -0.00 0.00 0.20 -0.04 3.26 3.42 1sqpB1 HIS 254 HB3 -0.04 -0.02 -0.03 -0.04 3.20 3.06 1sqpB1 HIS 254 HD2 0.04 0.18 -0.12 -0.04 6.97 7.02 1sqpB1 HIS 254 HE1 0.13 -0.02 -0.06 -0.04 7.75 7.75 1sqpB1 ALA 255 H -0.32 0.66 0.33 -0.55 8.40 8.53 1sqpB1 ALA 255 HA -0.24 0.22 0.88 -0.75 4.34 4.46 1sqpB1 ALA 255 HB3 -0.13 -0.00 -0.05 -0.04 1.41 1.18 1sqpB1 ALA 256 H -0.32 0.82 0.33 -0.55 8.40 8.69 1sqpB1 ALA 256 HA -0.38 0.25 1.08 -0.75 4.34 4.54 1sqpB1 ALA 256 HB3 -0.35 -0.03 0.03 -0.04 1.41 1.02 1sqpB1 LEU 257 H -0.56 0.69 0.34 -0.55 8.37 8.29 1sqpB1 LEU 257 HA -0.30 0.22 0.94 -0.75 4.35 4.47 1sqpB1 LEU 257 HB2 -0.71 -0.05 0.01 -0.04 1.64 0.86 1sqpB1 LEU 257 HB3 -0.97 -0.06 0.00 -0.04 1.64 0.58 1sqpB1 LEU 257 HG -0.30 -0.06 -0.06 -0.04 1.64 1.19 1sqpB1 LEU 257 HD13 -0.42 0.00 -0.08 -0.04 0.93 0.38 1sqpB1 LEU 257 HD23 -0.25 0.01 -0.02 -0.04 0.89 0.59 1sqpB1 VAL 258 H -0.12 0.49 0.33 -0.55 8.24 8.40 1sqpB1 VAL 258 HA 0.18 0.23 0.78 -0.75 4.13 4.56 1sqpB1 VAL 258 HB -0.14 -0.03 -0.33 -0.04 2.12 1.57 1sqpB1 VAL 258 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.72 1sqpB1 VAL 258 HG23 -0.00 -0.02 -0.48 -0.04 0.95 0.41 1sqpB1 ALA 259 H 0.38 0.68 0.38 -0.55 8.40 9.29 1sqpB1 ALA 259 HA 0.04 0.18 0.50 -0.75 4.34 4.30 1sqpB1 ALA 259 HB3 0.05 0.02 0.06 -0.04 1.41 1.50 1sqpB1 GLU 260 H -0.51 0.22 0.08 -0.55 8.60 7.85 1sqpB1 GLU 260 HA -0.27 0.20 0.64 -0.75 4.29 4.10 1sqpB1 GLU 260 HB2 -1.78 0.02 0.11 -0.04 2.09 0.41 1sqpB1 GLU 260 HB3 -0.47 0.04 0.07 -0.04 1.99 1.59 1sqpB1 GLU 260 HG2 -0.16 0.04 -0.06 -0.04 2.34 2.12 1sqpB1 GLU 260 HG3 -0.20 -0.07 0.10 -0.04 2.34 2.13 1sqpB1 SER 261 H -0.16 0.26 -0.02 -0.55 8.46 8.00 1sqpB1 SER 261 HA -0.30 0.24 0.73 -0.75 4.49 4.41 1sqpB1 SER 261 HB2 -1.88 -0.00 0.02 -0.04 3.95 2.05 1sqpB1 SER 261 HB3 -0.85 0.09 -0.13 -0.04 3.93 3.00 1sqpB1 ALA 262 H -0.21 0.20 -0.00 -0.55 8.40 7.84 1sqpB1 ALA 262 HA 0.02 0.18 0.77 -0.75 4.34 4.56 1sqpB1 ALA 262 HB3 0.14 0.01 -0.30 -0.04 1.41 1.22 1sqpB1 ALA 263 H 0.04 0.14 -0.01 -0.55 8.40 8.02 1sqpB1 ALA 263 HA 0.05 0.16 0.26 -0.75 4.34 4.05 1sqpB1 ALA 263 HB3 0.05 0.06 -0.04 -0.04 1.41 1.44 1sqpB1 ILE 264 H 0.03 0.52 0.24 -0.55 8.25 8.49 1sqpB1 ILE 264 HA -0.00 -0.04 0.45 -0.75 4.18 3.83 1sqpB1 ILE 264 HB -0.01 -0.08 -0.17 -0.04 1.89 1.59 1sqpB1 ILE 264 HG12 -0.01 0.03 -0.08 -0.04 1.49 1.39 1sqpB1 ILE 264 HG13 -0.02 -0.07 0.03 -0.04 1.21 1.11 1sqpB1 ILE 264 HG23 0.03 0.04 -0.23 -0.04 0.93 0.74 1sqpB1 ILE 264 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 1sqpB1 GLY 265 H -0.01 0.09 0.04 -0.55 8.43 8.00 1sqpB1 GLY 265 HA2 -0.02 -0.02 0.27 -0.51 4.01 3.73 1sqpB1 GLY 265 HA3 -0.00 0.23 0.45 -0.51 4.01 4.18 1sqpB1 SER 266 H 0.01 0.38 -0.45 -0.55 8.46 7.85 1sqpB1 SER 266 HA 0.00 0.09 0.44 -0.75 4.49 4.27 1sqpB1 SER 266 HB2 0.02 -0.03 0.09 -0.04 3.95 3.99 1sqpB1 SER 266 HB3 0.02 0.17 0.04 -0.04 3.93 4.13 1sqpB1 ALA 267 H 0.00 0.16 0.12 -0.55 8.40 8.13 1sqpB1 ALA 267 HA -0.02 0.15 0.41 -0.75 4.34 4.13 1sqpB1 ALA 267 HB3 -0.01 0.03 0.09 -0.04 1.41 1.47 1sqpB1 GLU 268 H 0.02 0.10 -0.15 -0.55 8.60 8.03 1sqpB1 GLU 268 HA -0.00 0.05 0.13 -0.75 4.29 3.71 1sqpB1 GLU 268 HB2 0.06 -0.02 0.03 -0.04 2.09 2.12 1sqpB1 GLU 268 HB3 0.16 0.03 -0.16 -0.04 1.99 1.99 1sqpB1 GLU 268 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 1sqpB1 GLU 268 HG3 0.03 0.00 -0.02 -0.04 2.34 2.32 1sqpB1 ALA 269 H 0.07 0.20 -0.51 -0.55 8.40 7.62 1sqpB1 ALA 269 HA 0.21 -0.01 0.19 -0.75 4.34 3.97 1sqpB1 ALA 269 HB3 0.04 0.09 -0.17 -0.04 1.41 1.32 1sqpB1 ASN 270 H 0.01 0.39 -0.22 -0.55 8.53 8.17 1sqpB1 ASN 270 HA -0.01 0.01 0.44 -0.75 4.76 4.45 1sqpB1 ASN 270 HB2 -0.03 0.18 0.03 -0.04 2.88 3.02 1sqpB1 ASN 270 HB3 -0.04 -0.01 -0.09 -0.04 2.79 2.61 1sqpB1 ASN 270 HD21 -0.05 0.02 -0.10 -0.04 7.03 6.86 1sqpB1 ASN 270 HD22 -0.03 0.01 0.01 -0.04 7.74 7.69 1sqpB1 ALA 271 H -0.04 0.38 -0.30 -0.55 8.40 7.89 1sqpB1 ALA 271 HA -0.11 0.03 0.41 -0.75 4.34 3.91 1sqpB1 ALA 271 HB3 -0.21 0.05 -0.06 -0.04 1.41 1.14 1sqpB1 PHE 272 H -0.00 0.43 -0.12 -0.55 8.34 8.10 1sqpB1 PHE 272 HA -0.34 0.01 0.26 -0.75 4.62 3.79 1sqpB1 PHE 272 HB2 -0.06 0.10 0.12 -0.04 3.15 3.27 1sqpB1 PHE 272 HB3 -0.05 -0.02 -0.01 -0.04 3.06 2.94 1sqpB1 PHE 272 HD2 -0.70 -0.00 -0.13 -0.04 7.28 6.40 1sqpB1 PHE 272 HE2 -0.13 0.06 -0.12 -0.04 7.38 7.14 1sqpB1 PHE 272 HZ -0.01 0.14 0.02 -0.04 7.32 7.43 1sqpB1 SER 273 H 0.08 0.45 -0.31 -0.55 8.46 8.14 1sqpB1 SER 273 HA 0.18 0.01 0.23 -0.75 4.49 4.16 1sqpB1 SER 273 HB2 0.04 0.08 0.11 -0.04 3.95 4.14 1sqpB1 SER 273 HB3 0.06 -0.01 -0.09 -0.04 3.93 3.84 1sqpB1 VAL 274 H 0.01 0.40 -0.35 -0.55 8.24 7.74 1sqpB1 VAL 274 HA 0.07 0.06 0.51 -0.75 4.13 4.01 1sqpB1 VAL 274 HB -0.05 0.10 0.15 -0.04 2.12 2.28 1sqpB1 VAL 274 HG13 -0.01 -0.03 -0.12 -0.04 0.97 0.77 1sqpB1 VAL 274 HG23 -0.03 0.09 -0.02 -0.04 0.95 0.96 1sqpB1 LEU 275 H -0.08 0.74 0.03 -0.55 8.37 8.51 1sqpB1 LEU 275 HA -0.02 -0.02 0.35 -0.75 4.35 3.91 1sqpB1 LEU 275 HB2 -0.32 0.03 0.09 -0.04 1.64 1.39 1sqpB1 LEU 275 HB3 -0.41 0.16 0.12 -0.04 1.64 1.47 1sqpB1 LEU 275 HG -0.03 -0.01 -0.13 -0.04 1.64 1.42 1sqpB1 LEU 275 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 1sqpB1 LEU 275 HD23 -0.55 -0.01 -0.15 -0.04 0.89 0.14 1sqpB1 GLN 276 H 0.22 0.46 -0.41 -0.55 8.47 8.19 1sqpB1 GLN 276 HA 0.35 -0.00 0.23 -0.75 4.36 4.19 1sqpB1 GLN 276 HB2 0.53 0.03 -0.01 -0.04 2.15 2.67 1sqpB1 GLN 276 HB3 0.27 0.21 0.05 -0.04 2.02 2.51 1sqpB1 GLN 276 HG2 -0.12 -0.06 -0.21 -0.04 2.40 1.97 1sqpB1 GLN 276 HG3 0.03 -0.03 -0.16 -0.04 2.39 2.18 1sqpB1 GLN 276 HE21 0.00 0.01 -0.01 -0.04 6.97 6.92 1sqpB1 GLN 276 HE22 -0.05 -0.00 -0.09 -0.04 7.69 7.50 1sqpB1 HIS 277 H 0.26 0.39 -0.34 -0.55 8.41 8.17 1sqpB1 HIS 277 HA 0.07 0.00 0.67 -0.75 4.63 4.62 1sqpB1 HIS 277 HB2 0.05 0.11 0.18 -0.04 3.26 3.56 1sqpB1 HIS 277 HB3 0.04 -0.06 0.15 -0.04 3.20 3.30 1sqpB1 HIS 277 HD2 0.08 0.36 0.06 -0.04 6.97 7.42 1sqpB1 HIS 277 HE1 0.11 0.01 -0.09 -0.04 7.75 7.73 1sqpB1 VAL 278 H 0.11 0.43 -0.14 -0.55 8.24 8.09 1sqpB1 VAL 278 HA 0.05 0.05 0.55 -0.75 4.13 4.03 1sqpB1 VAL 278 HB 0.05 0.15 0.17 -0.04 2.12 2.45 1sqpB1 VAL 278 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.88 1sqpB1 VAL 278 HG23 0.03 0.04 -0.12 -0.04 0.95 0.86 1sqpB1 LEU 279 H 0.10 0.41 -0.14 -0.55 8.37 8.19 1sqpB1 LEU 279 HA 0.06 0.01 0.39 -0.75 4.35 4.06 1sqpB1 LEU 279 HB2 0.14 0.06 0.10 -0.04 1.64 1.90 1sqpB1 LEU 279 HB3 0.09 -0.07 -0.03 -0.04 1.64 1.58 1sqpB1 LEU 279 HG 0.11 -0.02 -0.05 -0.04 1.64 1.64 1sqpB1 LEU 279 HD13 0.30 0.01 -0.10 -0.04 0.93 1.09 1sqpB1 LEU 279 HD23 0.08 -0.00 -0.13 -0.04 0.89 0.79 1sqpB1 GLY 280 H 0.03 0.60 0.06 -0.55 8.43 8.58 1sqpB1 GLY 280 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 1sqpB1 GLY 280 HA3 0.04 0.10 1.00 -0.51 4.01 4.64 1sqpB1 ALA 281 H -0.12 0.09 0.14 -0.55 8.40 7.96 1sqpB1 ALA 281 HA -0.03 0.17 0.81 -0.75 4.34 4.53 1sqpB1 ALA 281 HB3 -0.16 -0.02 0.15 -0.04 1.41 1.34 1sqpB1 GLY 282 H 0.02 0.05 0.12 -0.55 8.43 8.08 1sqpB1 GLY 282 HA2 0.04 0.05 0.44 -0.51 4.01 4.04 1sqpB1 GLY 282 HA3 0.04 0.02 0.33 -0.51 4.01 3.89 1sqpB1 PRO 283 HA 0.04 0.08 0.37 -0.51 4.44 4.42 1sqpB1 PRO 283 HB2 -0.01 0.03 0.08 -0.04 2.28 2.34 1sqpB1 PRO 283 HB3 -0.06 0.05 0.15 -0.04 2.02 2.13 1sqpB1 PRO 283 HG2 0.00 0.03 -0.02 -0.04 2.03 2.00 1sqpB1 PRO 283 HG3 -0.01 0.04 0.09 -0.04 2.03 2.10 1sqpB1 PRO 283 HD2 0.02 0.10 0.12 -0.04 3.68 3.88 1sqpB1 PRO 283 HD3 0.02 0.11 0.22 -0.04 3.65 3.96 1sqpB1 HIS 284 H 0.11 -0.09 0.20 -0.55 8.41 8.09 1sqpB1 HIS 284 HA 0.00 0.26 0.81 -0.75 4.63 4.94 1sqpB1 HIS 284 HB2 -0.01 -0.10 0.11 -0.04 3.26 3.23 1sqpB1 HIS 284 HB3 0.00 0.00 0.05 -0.04 3.20 3.21 1sqpB1 HIS 284 HD2 0.02 0.19 -0.61 -0.04 6.97 6.53 1sqpB1 HIS 284 HE1 0.07 -0.01 0.03 -0.04 7.75 7.80 1sqpB1 VAL 285 H 0.05 -0.07 0.17 -0.55 8.24 7.84 1sqpB1 VAL 285 HA 0.02 0.19 0.70 -0.75 4.13 4.29 1sqpB1 VAL 285 HB -0.01 -0.13 0.04 -0.04 2.12 1.98 1sqpB1 VAL 285 HG13 -0.00 0.05 -0.18 -0.04 0.97 0.80 1sqpB1 VAL 285 HG23 0.03 0.01 -0.10 -0.04 0.95 0.85 1sqpB1 LYS 286 H -0.00 0.17 0.09 -0.55 8.42 8.13 1sqpB1 LYS 286 HA -0.01 0.00 0.44 -0.75 4.32 3.99 1sqpB1 LYS 286 HB2 -0.00 0.02 0.11 -0.04 1.87 1.95 1sqpB1 LYS 286 HB3 -0.01 0.02 0.16 -0.04 1.79 1.92 1sqpB1 LYS 286 HG2 -0.01 0.01 -0.12 -0.04 1.46 1.31 1sqpB1 LYS 286 HG3 -0.01 0.00 0.00 -0.04 1.46 1.42 1sqpB1 LYS 286 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 1sqpB1 LYS 286 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.61 1sqpB1 LYS 286 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1sqpB1 LYS 286 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1sqpB1 ARG 287 H -0.03 0.11 0.22 -0.55 8.46 8.21 1sqpB1 ARG 287 HA -0.04 0.00 0.42 -0.75 4.34 3.97 1sqpB1 ARG 287 HB2 -0.02 0.17 0.29 -0.04 1.90 2.30 1sqpB1 ARG 287 HB3 -0.02 -0.01 0.12 -0.04 1.80 1.85 1sqpB1 ARG 287 HG2 -0.02 0.00 0.02 -0.04 1.67 1.63 1sqpB1 ARG 287 HG3 -0.01 -0.07 -0.31 -0.04 1.67 1.24 1sqpB1 ARG 287 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1sqpB1 ARG 287 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1sqpB1 GLY 288 H -0.08 0.22 0.19 -0.55 8.43 8.21 1sqpB1 GLY 288 HA2 -0.05 0.20 0.68 -0.51 4.01 4.33 1sqpB1 GLY 288 HA3 -0.07 -0.05 0.30 -0.51 4.01 3.68 1sqpB1 SER 289 H -0.06 0.17 0.14 -0.55 8.46 8.16 1sqpB1 SER 289 HA -0.14 0.18 0.39 -0.75 4.49 4.17 1sqpB1 SER 289 HB2 0.01 0.10 0.09 -0.04 3.95 4.11 1sqpB1 SER 289 HB3 -0.02 0.04 0.08 -0.04 3.93 3.99 1sqpB1 ASN 290 H -0.14 -0.07 -0.48 -0.55 8.53 7.29 1sqpB1 ASN 290 HA -0.13 -0.08 0.30 -0.75 4.76 4.10 1sqpB1 ASN 290 HB2 -0.42 0.17 0.18 -0.04 2.88 2.76 1sqpB1 ASN 290 HB3 -0.18 0.00 0.16 -0.04 2.79 2.74 1sqpB1 ASN 290 HD21 -0.18 0.01 0.11 -0.04 7.03 6.93 1sqpB1 ASN 290 HD22 -0.15 -0.19 0.02 -0.04 7.74 7.38 1sqpB1 ALA 291 H -0.05 -0.00 -0.07 -0.55 8.40 7.73 1sqpB1 ALA 291 HA 0.00 0.17 0.17 -0.75 4.34 3.93 1sqpB1 ALA 291 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.40 1sqpB1 THR 292 H -0.05 -0.02 -0.17 -0.55 8.28 7.50 1sqpB1 THR 292 HA -0.01 0.12 0.46 -0.75 4.39 4.21 1sqpB1 THR 292 HB -0.07 0.04 -0.02 -0.04 4.32 4.23 1sqpB1 THR 292 HG23 -0.01 0.01 0.07 -0.04 1.22 1.25 1sqpB1 SER 293 H -0.02 0.34 -0.32 -0.55 8.46 7.91 1sqpB1 SER 293 HA 0.02 0.13 0.46 -0.75 4.49 4.35 1sqpB1 SER 293 HB2 -0.01 -0.05 0.13 -0.04 3.95 3.98 1sqpB1 SER 293 HB3 0.03 0.16 0.33 -0.04 3.93 4.41 1sqpB1 SER 294 H 0.04 0.45 0.39 -0.55 8.46 8.79 1sqpB1 SER 294 HA 0.05 0.00 0.20 -0.75 4.49 3.99 1sqpB1 SER 294 HB2 0.03 -0.07 0.13 -0.04 3.95 4.00 1sqpB1 SER 294 HB3 0.03 0.25 0.27 -0.04 3.93 4.44 1sqpB1 LEU 295 H 0.06 0.66 0.04 -0.55 8.37 8.59 1sqpB1 LEU 295 HA -0.02 0.07 0.54 -0.75 4.35 4.19 1sqpB1 LEU 295 HB2 0.06 0.19 0.05 -0.04 1.64 1.91 1sqpB1 LEU 295 HB3 -0.00 -0.04 -0.10 -0.04 1.64 1.46 1sqpB1 LEU 295 HG 0.03 -0.04 -0.05 -0.04 1.64 1.55 1sqpB1 LEU 295 HD13 0.03 -0.01 -0.18 -0.04 0.93 0.72 1sqpB1 LEU 295 HD23 -0.14 -0.02 0.00 -0.04 0.89 0.69 1sqpB1 TYR 296 H 0.21 0.22 -0.08 -0.55 8.29 8.09 1sqpB1 TYR 296 HA 0.23 -0.02 0.36 -0.75 4.56 4.37 1sqpB1 TYR 296 HB2 0.05 -0.00 0.23 -0.04 3.06 3.30 1sqpB1 TYR 296 HB3 0.05 0.20 0.23 -0.04 2.98 3.41 1sqpB1 TYR 296 HD2 0.05 0.09 0.02 -0.04 7.15 7.26 1sqpB1 TYR 296 HE2 -0.21 -0.06 0.08 -0.04 6.85 6.62 1sqpB1 GLN 297 H 0.18 0.62 -0.02 -0.55 8.47 8.70 1sqpB1 GLN 297 HA 0.17 -0.01 0.24 -0.75 4.36 4.00 1sqpB1 GLN 297 HB2 0.08 0.15 0.04 -0.04 2.15 2.37 1sqpB1 GLN 297 HB3 0.06 -0.01 -0.03 -0.04 2.02 1.99 1sqpB1 GLN 297 HG2 0.05 0.06 -0.00 -0.04 2.40 2.47 1sqpB1 GLN 297 HG3 0.07 -0.07 0.02 -0.04 2.39 2.36 1sqpB1 GLN 297 HE21 0.12 0.07 -0.08 -0.04 6.97 7.05 1sqpB1 GLN 297 HE22 0.11 -0.05 -0.04 -0.04 7.69 7.67 1sqpB1 ALA 298 H 0.03 0.32 -0.52 -0.55 8.40 7.68 1sqpB1 ALA 298 HA -0.01 -0.00 0.26 -0.75 4.34 3.83 1sqpB1 ALA 298 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 1sqpB1 VAL 299 H -0.12 0.48 -0.03 -0.55 8.24 8.03 1sqpB1 VAL 299 HA -0.30 0.03 0.51 -0.75 4.13 3.62 1sqpB1 VAL 299 HB -0.63 0.08 0.15 -0.04 2.12 1.68 1sqpB1 VAL 299 HG13 -1.23 -0.02 -0.06 -0.04 0.97 -0.38 1sqpB1 VAL 299 HG23 -0.32 0.03 0.02 -0.04 0.95 0.64 1sqpB1 ALA 300 H 0.03 0.60 -0.00 -0.55 8.40 8.48 1sqpB1 ALA 300 HA 0.19 0.12 0.31 -0.75 4.34 4.21 1sqpB1 ALA 300 HB3 0.25 0.01 0.05 -0.04 1.41 1.68 1sqpB1 LYS 301 H -0.00 0.33 -0.49 -0.55 8.42 7.71 1sqpB1 LYS 301 HA 0.06 -0.04 0.36 -0.75 4.32 3.95 1sqpB1 LYS 301 HB2 0.00 0.15 0.12 -0.04 1.87 2.11 1sqpB1 LYS 301 HB3 -0.02 0.06 0.05 -0.04 1.79 1.83 1sqpB1 LYS 301 HG2 0.02 -0.05 -0.03 -0.04 1.46 1.37 1sqpB1 LYS 301 HG3 0.03 -0.06 0.05 -0.04 1.46 1.45 1sqpB1 LYS 301 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.59 1sqpB1 LYS 301 HD3 -0.00 0.08 0.02 -0.04 1.68 1.74 1sqpB1 LYS 301 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.95 1sqpB1 LYS 301 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.88 1sqpB1 GLY 302 H -0.13 0.47 -0.17 -0.55 8.43 8.06 1sqpB1 GLY 302 HA2 0.00 0.14 0.85 -0.51 4.01 4.49 1sqpB1 GLY 302 HA3 -0.08 -0.05 0.26 -0.51 4.01 3.62 1sqpB1 VAL 303 H -0.33 0.40 -0.14 -0.55 8.24 7.62 1sqpB1 VAL 303 HA -0.42 0.02 0.57 -0.75 4.13 3.55 1sqpB1 VAL 303 HB -0.53 0.04 -0.06 -0.04 2.12 1.53 1sqpB1 VAL 303 HG13 -0.15 -0.04 -0.12 -0.04 0.97 0.62 1sqpB1 VAL 303 HG23 -0.30 -0.00 -0.17 -0.04 0.95 0.44 1sqpB1 HIS 304 H -0.26 0.12 -0.09 -0.55 8.41 7.64 1sqpB1 HIS 304 HA 0.08 0.24 0.69 -0.75 4.63 4.89 1sqpB1 HIS 304 HB2 0.02 -0.04 0.15 -0.04 3.26 3.35 1sqpB1 HIS 304 HB3 0.03 0.01 0.07 -0.04 3.20 3.28 1sqpB1 HIS 304 HD2 -0.00 -0.04 -0.07 -0.04 6.97 6.82 1sqpB1 HIS 304 HE1 0.01 0.35 -0.03 -0.04 7.75 8.03 1sqpB1 GLN 305 H 0.13 0.38 -0.21 -0.55 8.47 8.22 1sqpB1 GLN 305 HA 0.07 0.12 0.46 -0.75 4.36 4.26 1sqpB1 GLN 305 HB2 0.05 0.04 0.10 -0.04 2.15 2.31 1sqpB1 GLN 305 HB3 0.05 0.05 0.08 -0.04 2.02 2.16 1sqpB1 GLN 305 HG2 0.03 0.01 -0.16 -0.04 2.40 2.24 1sqpB1 GLN 305 HG3 0.02 -0.06 -0.05 -0.04 2.39 2.25 1sqpB1 GLN 305 HE21 0.04 0.02 -0.08 -0.04 6.97 6.92 1sqpB1 GLN 305 HE22 0.03 0.01 -0.06 -0.04 7.69 7.63 1sqpB1 PRO 306 HA -0.01 0.07 0.58 -0.51 4.44 4.57 1sqpB1 PRO 306 HB2 0.03 -0.06 0.10 -0.04 2.28 2.31 1sqpB1 PRO 306 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1sqpB1 PRO 306 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 1sqpB1 PRO 306 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 1sqpB1 PRO 306 HD2 0.04 0.06 0.22 -0.04 3.68 3.95 1sqpB1 PRO 306 HD3 0.04 0.16 0.11 -0.04 3.65 3.91 1sqpB1 PHE 307 H -0.21 0.28 0.28 -0.55 8.34 8.14 1sqpB1 PHE 307 HA -0.04 0.04 0.14 -0.75 4.62 4.01 1sqpB1 PHE 307 HB2 -0.11 0.11 0.26 -0.04 3.15 3.38 1sqpB1 PHE 307 HB3 -0.09 -0.00 0.12 -0.04 3.06 3.05 1sqpB1 PHE 307 HD2 -0.20 0.08 -0.28 -0.04 7.28 6.84 1sqpB1 PHE 307 HE2 -0.56 0.07 -0.04 -0.04 7.38 6.81 1sqpB1 PHE 307 HZ -0.55 0.08 0.07 -0.04 7.32 6.88 1sqpB1 ASP 308 H 0.16 0.77 0.41 -0.55 8.40 9.19 1sqpB1 ASP 308 HA 0.04 0.18 0.58 -0.75 4.63 4.68 1sqpB1 ASP 308 HB2 0.06 0.00 -0.06 -0.04 2.71 2.67 1sqpB1 ASP 308 HB3 0.10 -0.08 0.06 -0.04 2.70 2.75 1sqpB1 VAL 309 H 0.25 0.29 0.15 -0.55 8.24 8.38 1sqpB1 VAL 309 HA 0.18 0.30 0.59 -0.75 4.13 4.45 1sqpB1 VAL 309 HB 0.04 0.06 0.08 -0.04 2.12 2.25 1sqpB1 VAL 309 HG13 0.09 0.00 -0.15 -0.04 0.97 0.87 1sqpB1 VAL 309 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.78 1sqpB1 SER 310 H 0.22 0.60 0.30 -0.55 8.46 9.04 1sqpB1 SER 310 HA 0.12 0.24 0.50 -0.75 4.49 4.59 1sqpB1 SER 310 HB2 0.10 0.02 -0.10 -0.04 3.95 3.93 1sqpB1 SER 310 HB3 0.12 -0.14 -0.05 -0.04 3.93 3.82 1sqpB1 ALA 311 H 0.06 0.79 0.32 -0.55 8.40 9.03 1sqpB1 ALA 311 HA -0.03 0.14 0.79 -0.75 4.34 4.49 1sqpB1 ALA 311 HB3 -0.02 -0.01 0.13 -0.04 1.41 1.47 1sqpB1 PHE 312 H -0.18 0.65 0.15 -0.55 8.34 8.41 1sqpB1 PHE 312 HA -0.09 0.12 0.75 -0.75 4.62 4.65 1sqpB1 PHE 312 HB2 0.02 0.03 -0.17 -0.04 3.15 2.99 1sqpB1 PHE 312 HB3 -0.14 -0.03 -0.24 -0.04 3.06 2.61 1sqpB1 PHE 312 HD2 -0.05 -0.01 -0.30 -0.04 7.28 6.88 1sqpB1 PHE 312 HE2 0.05 -0.02 -0.15 -0.04 7.38 7.22 1sqpB1 PHE 312 HZ 0.22 -0.01 -0.13 -0.04 7.32 7.36 1sqpB1 ASN 313 H -0.62 0.21 0.02 -0.55 8.53 7.59 1sqpB1 ASN 313 HA -0.12 0.23 1.04 -0.75 4.76 5.15 1sqpB1 ASN 313 HB2 0.09 0.02 -0.31 -0.04 2.88 2.63 1sqpB1 ASN 313 HB3 -0.06 -0.01 0.04 -0.04 2.79 2.72 1sqpB1 ASN 313 HD21 0.08 -0.01 -0.21 -0.04 7.03 6.85 1sqpB1 ASN 313 HD22 0.03 -0.01 -0.13 -0.04 7.74 7.59 1sqpB1 ALA 314 H -0.18 0.89 0.32 -0.55 8.40 8.89 1sqpB1 ALA 314 HA -0.36 0.15 0.93 -0.75 4.34 4.30 1sqpB1 ALA 314 HB3 -0.18 -0.01 0.02 -0.04 1.41 1.20 1sqpB1 SER 315 H -0.37 0.24 0.17 -0.55 8.46 7.95 1sqpB1 SER 315 HA -0.25 0.18 1.06 -0.75 4.49 4.73 1sqpB1 SER 315 HB2 -0.11 -0.01 -0.06 -0.04 3.95 3.73 1sqpB1 SER 315 HB3 -0.09 -0.03 0.04 -0.04 3.93 3.81 1sqpB1 TYR 316 H -0.01 0.51 0.32 -0.55 8.29 8.56 1sqpB1 TYR 316 HA 0.01 0.22 0.88 -0.75 4.56 4.92 1sqpB1 TYR 316 HB2 0.02 0.04 -0.08 -0.04 3.06 3.00 1sqpB1 TYR 316 HB3 -0.02 -0.11 0.10 -0.04 2.98 2.91 1sqpB1 TYR 316 HD2 0.07 0.00 -0.19 -0.04 7.15 6.99 1sqpB1 TYR 316 HE2 0.24 0.00 -0.10 -0.04 6.85 6.95 1sqpB1 SER 317 H 0.16 0.14 0.17 -0.55 8.46 8.38 1sqpB1 SER 317 HA 0.07 0.17 0.36 -0.75 4.49 4.34 1sqpB1 SER 317 HB2 0.07 0.11 0.09 -0.04 3.95 4.18 1sqpB1 SER 317 HB3 0.08 0.01 0.15 -0.04 3.93 4.13 1sqpB1 ASP 318 H 0.09 -0.14 -0.13 -0.55 8.40 7.68 1sqpB1 ASP 318 HA 0.06 0.25 0.84 -0.75 4.63 5.02 1sqpB1 ASP 318 HB2 0.05 0.06 0.14 -0.04 2.71 2.92 1sqpB1 ASP 318 HB3 0.04 0.10 -0.16 -0.04 2.70 2.64 1sqpB1 SER 319 H 0.14 0.07 -0.02 -0.55 8.46 8.11 1sqpB1 SER 319 HA 0.12 0.20 0.37 -0.75 4.49 4.43 1sqpB1 SER 319 HB2 0.19 0.09 -0.22 -0.04 3.95 3.96 1sqpB1 SER 319 HB3 0.27 -0.08 -0.14 -0.04 3.93 3.95 1sqpB1 GLY 320 H 0.15 0.37 0.08 -0.55 8.43 8.49 1sqpB1 GLY 320 HA2 0.09 0.08 0.41 -0.51 4.01 4.08 1sqpB1 GLY 320 HA3 -0.02 0.09 0.32 -0.51 4.01 3.89 1sqpB1 LEU 321 H 0.04 0.53 0.23 -0.55 8.37 8.63 1sqpB1 LEU 321 HA 0.05 0.34 0.82 -0.75 4.35 4.80 1sqpB1 LEU 321 HB2 0.31 -0.08 0.04 -0.04 1.64 1.87 1sqpB1 LEU 321 HB3 0.14 0.09 -0.05 -0.04 1.64 1.78 1sqpB1 LEU 321 HG 0.40 -0.18 -0.45 -0.04 1.64 1.38 1sqpB1 LEU 321 HD13 0.07 0.00 -0.18 -0.04 0.93 0.78 1sqpB1 LEU 321 HD23 0.03 0.04 -0.19 -0.04 0.89 0.74 1sqpB1 PHE 322 H 0.07 0.61 0.20 -0.55 8.34 8.67 1sqpB1 PHE 322 HA 0.02 0.31 0.85 -0.75 4.62 5.04 1sqpB1 PHE 322 HB2 -0.37 -0.11 0.05 -0.04 3.15 2.68 1sqpB1 PHE 322 HB3 -0.22 0.05 0.03 -0.04 3.06 2.87 1sqpB1 PHE 322 HD2 -0.05 -0.05 -0.15 -0.04 7.28 7.00 1sqpB1 PHE 322 HE2 -0.04 -0.03 -0.08 -0.04 7.38 7.20 1sqpB1 PHE 322 HZ 0.04 -0.02 -0.21 -0.04 7.32 7.08 1sqpB1 GLY 323 H -0.95 0.58 0.31 -0.55 8.43 7.83 1sqpB1 GLY 323 HA2 -0.91 0.01 0.38 -0.51 4.01 2.98 1sqpB1 GLY 323 HA3 -0.31 0.36 0.81 -0.51 4.01 4.37 1sqpB1 PHE 324 H -0.63 0.64 0.39 -0.55 8.34 8.18 1sqpB1 PHE 324 HA -0.07 0.10 0.97 -0.75 4.62 4.86 1sqpB1 PHE 324 HB2 -0.00 0.05 -0.07 -0.04 3.15 3.09 1sqpB1 PHE 324 HB3 -0.09 0.01 -0.17 -0.04 3.06 2.77 1sqpB1 PHE 324 HD2 -0.03 0.02 -0.33 -0.04 7.28 6.90 1sqpB1 PHE 324 HE2 0.16 -0.01 -0.12 -0.04 7.38 7.38 1sqpB1 PHE 324 HZ 0.03 0.02 -0.05 -0.04 7.32 7.29 1sqpB1 TYR 325 H 0.32 0.92 0.37 -0.55 8.29 9.35 1sqpB1 TYR 325 HA -0.01 0.24 1.04 -0.75 4.56 5.08 1sqpB1 TYR 325 HB2 0.02 -0.04 -0.09 -0.04 3.06 2.92 1sqpB1 TYR 325 HB3 0.10 -0.03 0.05 -0.04 2.98 3.06 1sqpB1 TYR 325 HD2 -0.09 -0.02 -0.27 -0.04 7.15 6.72 1sqpB1 TYR 325 HE2 0.07 -0.03 -0.17 -0.04 6.85 6.69 1sqpB1 THR 326 H -0.28 0.70 0.37 -0.55 8.28 8.52 1sqpB1 THR 326 HA 0.14 0.25 1.02 -0.75 4.39 5.04 1sqpB1 THR 326 HB 0.00 0.05 -0.03 -0.04 4.32 4.31 1sqpB1 THR 326 HG23 0.17 -0.01 -0.26 -0.04 1.22 1.09 1sqpB1 ILE 327 H 0.08 0.58 0.26 -0.55 8.25 8.61 1sqpB1 ILE 327 HA -0.24 0.39 0.90 -0.75 4.18 4.47 1sqpB1 ILE 327 HB 0.00 -0.08 0.11 -0.04 1.89 1.88 1sqpB1 ILE 327 HG12 -0.85 0.05 -0.07 -0.04 1.49 0.58 1sqpB1 ILE 327 HG13 0.10 -0.05 -0.38 -0.04 1.21 0.85 1sqpB1 ILE 327 HG23 -0.14 -0.01 -0.18 -0.04 0.93 0.56 1sqpB1 ILE 327 HD13 0.10 -0.01 -0.09 -0.04 0.88 0.84 1sqpB1 SER 328 H -0.07 0.60 0.24 -0.55 8.46 8.68 1sqpB1 SER 328 HA 0.05 0.16 0.58 -0.75 4.49 4.52 1sqpB1 SER 328 HB2 -0.01 -0.03 0.00 -0.04 3.95 3.88 1sqpB1 SER 328 HB3 -0.01 0.09 -0.22 -0.04 3.93 3.75 1sqpB1 GLN 329 H 0.03 0.30 0.15 -0.55 8.47 8.40 1sqpB1 GLN 329 HA 0.02 0.10 0.53 -0.75 4.36 4.26 1sqpB1 GLN 329 HB2 0.01 -0.11 0.08 -0.04 2.15 2.08 1sqpB1 GLN 329 HB3 0.02 -0.00 0.12 -0.04 2.02 2.11 1sqpB1 GLN 329 HG2 0.03 0.18 0.15 -0.04 2.40 2.72 1sqpB1 GLN 329 HG3 0.02 0.02 0.08 -0.04 2.39 2.47 1sqpB1 GLN 329 HE21 0.02 0.04 0.05 -0.04 6.97 7.04 1sqpB1 GLN 329 HE22 0.02 -0.05 0.09 -0.04 7.69 7.70 1sqpB1 ALA 330 H 0.03 0.27 0.31 -0.55 8.40 8.45 1sqpB1 ALA 330 HA 0.03 0.12 0.43 -0.75 4.34 4.16 1sqpB1 ALA 330 HB3 0.05 0.02 0.21 -0.04 1.41 1.65 1sqpB1 ALA 331 H 0.02 0.07 -0.17 -0.55 8.40 7.78 1sqpB1 ALA 331 HA -0.00 0.09 0.28 -0.75 4.34 3.95 1sqpB1 ALA 331 HB3 -0.11 0.02 0.05 -0.04 1.41 1.33 1sqpB1 SER 332 H -0.02 0.20 -0.23 -0.55 8.46 7.86 1sqpB1 SER 332 HA -0.07 0.14 0.61 -0.75 4.49 4.41 1sqpB1 SER 332 HB2 -0.03 0.03 0.02 -0.04 3.95 3.92 1sqpB1 SER 332 HB3 -0.09 0.00 0.06 -0.04 3.93 3.86 1sqpB1 ALA 333 H -0.01 0.34 -0.38 -0.55 8.40 7.80 1sqpB1 ALA 333 HA -0.04 0.00 0.23 -0.75 4.34 3.78 1sqpB1 ALA 333 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.32 1sqpB1 GLY 334 H 0.01 0.42 -0.06 -0.55 8.43 8.25 1sqpB1 GLY 334 HA2 -0.00 -0.04 0.26 -0.51 4.01 3.72 1sqpB1 GLY 334 HA3 0.01 0.18 0.33 -0.51 4.01 4.02 1sqpB1 ASP 335 H -0.05 0.17 -0.40 -0.55 8.40 7.57 1sqpB1 ASP 335 HA -0.05 0.07 0.59 -0.75 4.63 4.48 1sqpB1 ASP 335 HB2 -0.11 0.06 0.15 -0.04 2.71 2.76 1sqpB1 ASP 335 HB3 -0.12 0.05 0.01 -0.04 2.70 2.61 1sqpB1 VAL 336 H -0.13 0.73 0.07 -0.55 8.24 8.36 1sqpB1 VAL 336 HA -0.31 0.02 0.41 -0.75 4.13 3.49 1sqpB1 VAL 336 HB -0.13 0.11 0.12 -0.04 2.12 2.17 1sqpB1 VAL 336 HG13 -0.22 -0.01 -0.09 -0.04 0.97 0.61 1sqpB1 VAL 336 HG23 -0.34 0.01 0.01 -0.04 0.95 0.58 1sqpB1 ILE 337 H -0.05 0.56 -0.16 -0.55 8.25 8.06 1sqpB1 ILE 337 HA 0.07 0.01 0.17 -0.75 4.18 3.68 1sqpB1 ILE 337 HB 0.04 0.05 0.03 -0.04 1.89 1.96 1sqpB1 ILE 337 HG12 0.09 -0.02 -0.13 -0.04 1.49 1.39 1sqpB1 ILE 337 HG13 0.02 0.01 -0.07 -0.04 1.21 1.13 1sqpB1 ILE 337 HG23 0.20 -0.01 -0.16 -0.04 0.93 0.92 1sqpB1 ILE 337 HD13 -0.03 -0.02 -0.26 -0.04 0.88 0.53 1sqpB1 LYS 338 H 0.01 0.51 -0.13 -0.55 8.42 8.26 1sqpB1 LYS 338 HA 0.16 0.00 0.23 -0.75 4.32 3.95 1sqpB1 LYS 338 HB2 0.00 0.12 0.24 -0.04 1.87 2.19 1sqpB1 LYS 338 HB3 0.03 -0.04 0.07 -0.04 1.79 1.81 1sqpB1 LYS 338 HG2 0.10 0.02 0.09 -0.04 1.46 1.62 1sqpB1 LYS 338 HG3 0.06 -0.06 0.12 -0.04 1.46 1.54 1sqpB1 LYS 338 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1sqpB1 LYS 338 HD3 0.04 -0.04 0.04 -0.04 1.68 1.68 1sqpB1 LYS 338 HE2 0.05 0.16 0.09 -0.04 2.99 3.24 1sqpB1 LYS 338 HE3 0.04 -0.07 0.06 -0.04 2.99 2.98 1sqpB1 ALA 339 H -0.09 0.55 -0.28 -0.55 8.40 8.04 1sqpB1 ALA 339 HA -0.07 -0.00 0.33 -0.75 4.34 3.84 1sqpB1 ALA 339 HB3 -0.17 0.04 0.03 -0.04 1.41 1.26 1sqpB1 ALA 340 H -0.24 0.56 -0.07 -0.55 8.40 8.10 1sqpB1 ALA 340 HA -0.30 0.00 0.41 -0.75 4.34 3.70 1sqpB1 ALA 340 HB3 -0.97 0.01 0.07 -0.04 1.41 0.48 1sqpB1 TYR 341 H -0.02 0.76 -0.02 -0.55 8.29 8.45 1sqpB1 TYR 341 HA 0.35 -0.03 0.35 -0.75 4.56 4.48 1sqpB1 TYR 341 HB2 0.39 -0.01 0.03 -0.04 3.06 3.42 1sqpB1 TYR 341 HB3 0.12 0.13 0.09 -0.04 2.98 3.27 1sqpB1 TYR 341 HD2 0.36 0.05 0.01 -0.04 7.15 7.54 1sqpB1 TYR 341 HE2 -0.06 -0.03 -0.04 -0.04 6.85 6.68 1sqpB1 ASN 342 H 0.04 0.66 -0.12 -0.55 8.53 8.56 1sqpB1 ASN 342 HA -0.13 -0.02 0.37 -0.75 4.76 4.23 1sqpB1 ASN 342 HB2 -0.04 0.14 0.07 -0.04 2.88 3.01 1sqpB1 ASN 342 HB3 -0.04 -0.09 0.00 -0.04 2.79 2.62 1sqpB1 ASN 342 HD21 -0.01 -0.06 -0.02 -0.04 7.03 6.90 1sqpB1 ASN 342 HD22 -0.02 -0.03 -0.05 -0.04 7.74 7.60 1sqpB1 GLN 343 H -0.03 0.49 -0.29 -0.55 8.47 8.09 1sqpB1 GLN 343 HA -0.01 0.00 0.58 -0.75 4.36 4.18 1sqpB1 GLN 343 HB2 -0.05 0.06 0.14 -0.04 2.15 2.26 1sqpB1 GLN 343 HB3 -0.06 0.20 0.20 -0.04 2.02 2.32 1sqpB1 GLN 343 HG2 -0.01 0.15 -0.07 -0.04 2.40 2.43 1sqpB1 GLN 343 HG3 0.01 -0.08 -0.22 -0.04 2.39 2.05 1sqpB1 GLN 343 HE21 0.00 -0.06 0.04 -0.04 6.97 6.92 1sqpB1 GLN 343 HE22 -0.01 0.03 0.06 -0.04 7.69 7.73 1sqpB1 VAL 344 H 0.09 0.52 -0.10 -0.55 8.24 8.20 1sqpB1 VAL 344 HA 0.12 -0.01 0.37 -0.75 4.13 3.86 1sqpB1 VAL 344 HB 0.43 0.24 0.18 -0.04 2.12 2.92 1sqpB1 VAL 344 HG13 0.39 -0.03 -0.05 -0.04 0.97 1.24 1sqpB1 VAL 344 HG23 0.25 0.04 -0.01 -0.04 0.95 1.19 1sqpB1 LYS 345 H 0.02 0.41 -0.20 -0.55 8.42 8.08 1sqpB1 LYS 345 HA 0.01 -0.01 0.21 -0.75 4.32 3.78 1sqpB1 LYS 345 HB2 -0.10 0.14 0.22 -0.04 1.87 2.09 1sqpB1 LYS 345 HB3 -0.07 -0.05 -0.01 -0.04 1.79 1.62 1sqpB1 LYS 345 HG2 -0.17 -0.04 0.01 -0.04 1.46 1.22 1sqpB1 LYS 345 HG3 -0.38 0.07 0.00 -0.04 1.46 1.10 1sqpB1 LYS 345 HD2 -0.35 0.00 -0.10 -0.04 1.69 1.21 1sqpB1 LYS 345 HD3 -0.16 -0.03 -0.01 -0.04 1.68 1.44 1sqpB1 LYS 345 HE2 -0.63 0.05 -0.05 -0.04 2.99 2.32 1sqpB1 LYS 345 HE3 -0.18 -0.02 -0.03 -0.04 2.99 2.72 1sqpB1 THR 346 H 0.00 0.45 -0.32 -0.55 8.28 7.86 1sqpB1 THR 346 HA -0.01 -0.00 0.37 -0.75 4.39 4.00 1sqpB1 THR 346 HB -0.00 -0.08 0.08 -0.04 4.32 4.27 1sqpB1 THR 346 HG23 -0.01 0.07 0.07 -0.04 1.22 1.30 1sqpB1 ILE 347 H 0.03 0.47 -0.20 -0.55 8.25 8.00 1sqpB1 ILE 347 HA 0.01 0.01 0.43 -0.75 4.18 3.88 1sqpB1 ILE 347 HB 0.04 0.22 0.16 -0.04 1.89 2.27 1sqpB1 ILE 347 HG12 0.01 -0.07 -0.04 -0.04 1.49 1.36 1sqpB1 ILE 347 HG13 0.02 0.04 -0.02 -0.04 1.21 1.21 1sqpB1 ILE 347 HG23 -0.00 -0.03 -0.14 -0.04 0.93 0.71 1sqpB1 ILE 347 HD13 0.04 -0.00 -0.06 -0.04 0.88 0.82 1sqpB1 ALA 348 H 0.04 0.44 -0.17 -0.55 8.40 8.16 1sqpB1 ALA 348 HA 0.01 0.07 0.47 -0.75 4.34 4.13 1sqpB1 ALA 348 HB3 0.05 0.03 -0.08 -0.04 1.41 1.36 1sqpB1 GLN 349 H 0.00 0.34 -0.24 -0.55 8.47 8.02 1sqpB1 GLN 349 HA -0.00 0.05 0.34 -0.75 4.36 3.99 1sqpB1 GLN 349 HB2 -0.01 0.06 0.13 -0.04 2.15 2.29 1sqpB1 GLN 349 HB3 -0.01 -0.07 0.07 -0.04 2.02 1.97 1sqpB1 GLN 349 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.31 1sqpB1 GLN 349 HG3 -0.01 0.11 -0.01 -0.04 2.39 2.44 1sqpB1 GLN 349 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.83 1sqpB1 GLN 349 HE22 -0.03 -0.00 -0.05 -0.04 7.69 7.57 1sqpB1 GLY 350 H -0.00 0.20 -0.61 -0.55 8.43 7.48 1sqpB1 GLY 350 HA2 -0.01 0.01 0.17 -0.51 4.01 3.67 1sqpB1 GLY 350 HA3 -0.01 0.13 0.76 -0.51 4.01 4.38 1sqpB1 ASN 351 H -0.00 0.55 0.11 -0.55 8.53 8.65 1sqpB1 ASN 351 HA -0.00 0.01 0.27 -0.75 4.76 4.29 1sqpB1 ASN 351 HB2 0.00 0.06 0.09 -0.04 2.88 3.00 1sqpB1 ASN 351 HB3 -0.00 -0.06 0.02 -0.04 2.79 2.71 1sqpB1 ASN 351 HD21 -0.00 -0.00 -0.09 -0.04 7.03 6.90 1sqpB1 ASN 351 HD22 -0.00 0.28 0.12 -0.04 7.74 8.11 1sqpB1 LEU 352 H -0.00 0.47 0.29 -0.55 8.37 8.58 1sqpB1 LEU 352 HA 0.00 0.05 0.81 -0.75 4.35 4.46 1sqpB1 LEU 352 HB2 -0.00 0.06 -0.35 -0.04 1.64 1.31 1sqpB1 LEU 352 HB3 -0.01 0.04 0.01 -0.04 1.64 1.63 1sqpB1 LEU 352 HG -0.01 0.02 -0.03 -0.04 1.64 1.58 1sqpB1 LEU 352 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 1sqpB1 LEU 352 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.73 1sqpB1 SER 353 H 0.00 0.12 0.17 -0.55 8.46 8.21 1sqpB1 SER 353 HA -0.00 0.19 0.77 -0.75 4.49 4.69 1sqpB1 SER 353 HB2 -0.00 0.02 0.19 -0.04 3.95 4.11 1sqpB1 SER 353 HB3 0.00 0.10 0.13 -0.04 3.93 4.12 1sqpB1 ASN 354 H -0.00 0.18 0.19 -0.55 8.53 8.36 1sqpB1 ASN 354 HA -0.01 0.11 0.71 -0.75 4.76 4.81 1sqpB1 ASN 354 HB2 -0.01 0.04 0.17 -0.04 2.88 3.04 1sqpB1 ASN 354 HB3 -0.00 0.04 0.16 -0.04 2.79 2.95 1sqpB1 ASN 354 HD21 -0.01 0.05 0.06 -0.04 7.03 7.09 1sqpB1 ASN 354 HD22 -0.01 -0.03 0.10 -0.04 7.74 7.76 1sqpB1 PRO 355 HA -0.00 0.07 0.49 -0.51 4.44 4.49 1sqpB1 PRO 355 HB2 0.00 0.06 -0.04 -0.04 2.28 2.26 1sqpB1 PRO 355 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 1sqpB1 PRO 355 HG2 -0.00 0.09 0.06 -0.04 2.03 2.14 1sqpB1 PRO 355 HG3 -0.00 0.07 0.06 -0.04 2.03 2.12 1sqpB1 PRO 355 HD2 -0.00 0.06 0.13 -0.04 3.68 3.82 1sqpB1 PRO 355 HD3 -0.00 0.10 0.18 -0.04 3.65 3.89 1sqpB1 ASP 356 H 0.00 0.07 -0.45 -0.55 8.40 7.48 1sqpB1 ASP 356 HA 0.01 0.11 0.49 -0.75 4.63 4.49 1sqpB1 ASP 356 HB2 0.00 0.10 0.17 -0.04 2.71 2.95 1sqpB1 ASP 356 HB3 0.01 0.09 0.06 -0.04 2.70 2.82 1sqpB1 VAL 357 H -0.00 0.34 -0.12 -0.55 8.24 7.91 1sqpB1 VAL 357 HA 0.01 0.05 0.32 -0.75 4.13 3.76 1sqpB1 VAL 357 HB -0.01 0.10 0.13 -0.04 2.12 2.31 1sqpB1 VAL 357 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 1sqpB1 VAL 357 HG23 -0.01 0.03 0.04 -0.04 0.95 0.96 1sqpB1 GLN 358 H -0.00 0.49 -0.07 -0.55 8.47 8.35 1sqpB1 GLN 358 HA -0.00 0.04 0.38 -0.75 4.36 4.02 1sqpB1 GLN 358 HB2 -0.00 0.07 0.12 -0.04 2.15 2.30 1sqpB1 GLN 358 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 1sqpB1 GLN 358 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.34 1sqpB1 GLN 358 HG3 -0.00 -0.01 0.01 -0.04 2.39 2.35 1sqpB1 GLN 358 HE21 -0.01 0.05 0.01 -0.04 6.97 6.97 1sqpB1 GLN 358 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.61 1sqpB1 ALA 359 H 0.01 0.54 -0.28 -0.55 8.40 8.12 1sqpB1 ALA 359 HA 0.01 -0.02 0.36 -0.75 4.34 3.94 1sqpB1 ALA 359 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 1sqpB1 ALA 360 H 0.02 0.37 -0.18 -0.55 8.40 8.07 1sqpB1 ALA 360 HA 0.09 0.05 0.32 -0.75 4.34 4.04 1sqpB1 ALA 360 HB3 0.07 0.05 -0.00 -0.04 1.41 1.49 1sqpB1 LYS 361 H -0.00 0.73 -0.11 -0.55 8.42 8.48 1sqpB1 LYS 361 HA -0.04 -0.01 0.29 -0.75 4.32 3.80 1sqpB1 LYS 361 HB2 -0.01 0.18 0.19 -0.04 1.87 2.19 1sqpB1 LYS 361 HB3 -0.02 -0.06 0.02 -0.04 1.79 1.69 1sqpB1 LYS 361 HG2 -0.02 -0.07 -0.02 -0.04 1.46 1.31 1sqpB1 LYS 361 HG3 -0.01 -0.04 -0.14 -0.04 1.46 1.22 1sqpB1 LYS 361 HD2 -0.02 -0.09 -0.15 -0.04 1.69 1.39 1sqpB1 LYS 361 HD3 -0.03 0.06 -0.14 -0.04 1.68 1.53 1sqpB1 LYS 361 HE2 -0.02 -0.14 -0.03 -0.04 2.99 2.76 1sqpB1 LYS 361 HE3 -0.02 0.18 0.05 -0.04 2.99 3.16 1sqpB1 ASN 362 H -0.00 0.53 -0.14 -0.55 8.53 8.37 1sqpB1 ASN 362 HA -0.00 -0.06 0.16 -0.75 4.76 4.10 1sqpB1 ASN 362 HB2 0.02 0.11 0.14 -0.04 2.88 3.11 1sqpB1 ASN 362 HB3 0.02 -0.07 0.06 -0.04 2.79 2.75 1sqpB1 ASN 362 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 1sqpB1 ASN 362 HD22 -0.00 -0.09 -0.06 -0.04 7.74 7.55 1sqpB1 LYS 363 H 0.01 0.65 -0.14 -0.55 8.42 8.39 1sqpB1 LYS 363 HA 0.12 -0.04 0.42 -0.75 4.32 4.07 1sqpB1 LYS 363 HB2 0.09 0.13 0.23 -0.04 1.87 2.27 1sqpB1 LYS 363 HB3 0.33 -0.06 0.07 -0.04 1.79 2.09 1sqpB1 LYS 363 HG2 0.15 -0.10 0.03 -0.04 1.46 1.51 1sqpB1 LYS 363 HG3 0.04 0.15 0.02 -0.04 1.46 1.64 1sqpB1 LYS 363 HD2 0.12 0.05 0.01 -0.04 1.69 1.83 1sqpB1 LYS 363 HD3 -0.40 -0.07 -0.02 -0.04 1.68 1.15 1sqpB1 LYS 363 HE2 -0.15 -0.12 -0.07 -0.04 2.99 2.61 1sqpB1 LYS 363 HE3 -0.06 -0.07 -0.06 -0.04 2.99 2.76 1sqpB1 LEU 364 H -0.22 0.76 -0.02 -0.55 8.37 8.35 1sqpB1 LEU 364 HA -0.45 -0.02 0.35 -0.75 4.35 3.48 1sqpB1 LEU 364 HB2 -0.42 0.05 0.06 -0.04 1.64 1.29 1sqpB1 LEU 364 HB3 -0.15 0.11 0.12 -0.04 1.64 1.68 1sqpB1 LEU 364 HG -0.08 -0.04 -0.27 -0.04 1.64 1.21 1sqpB1 LEU 364 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1sqpB1 LEU 364 HD23 -0.03 0.02 -0.22 -0.04 0.89 0.61 1sqpB1 LYS 365 H -0.05 0.84 0.04 -0.55 8.42 8.70 1sqpB1 LYS 365 HA 0.04 -0.02 0.39 -0.75 4.32 3.97 1sqpB1 LYS 365 HB2 0.00 0.08 0.09 -0.04 1.87 2.00 1sqpB1 LYS 365 HB3 0.02 -0.06 0.01 -0.04 1.79 1.72 1sqpB1 LYS 365 HG2 -0.01 -0.08 0.02 -0.04 1.46 1.35 1sqpB1 LYS 365 HG3 -0.02 0.13 0.00 -0.04 1.46 1.53 1sqpB1 LYS 365 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 1sqpB1 LYS 365 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1sqpB1 LYS 365 HE2 -0.02 0.02 -0.08 -0.04 2.99 2.87 1sqpB1 LYS 365 HE3 -0.01 -0.03 -0.22 -0.04 2.99 2.69 1sqpB1 ALA 366 H 0.01 0.65 -0.10 -0.55 8.40 8.41 1sqpB1 ALA 366 HA 0.02 -0.04 0.22 -0.75 4.34 3.79 1sqpB1 ALA 366 HB3 0.02 0.02 0.15 -0.04 1.41 1.56 1sqpB1 GLY 367 H 0.01 0.53 -0.17 -0.55 8.43 8.26 1sqpB1 GLY 367 HA2 0.00 -0.04 0.24 -0.51 4.01 3.70 1sqpB1 GLY 367 HA3 0.04 0.12 0.33 -0.51 4.01 3.99 1sqpB1 TYR 368 H 0.13 0.69 -0.10 -0.55 8.29 8.46 1sqpB1 TYR 368 HA 0.01 -0.00 0.46 -0.75 4.56 4.28 1sqpB1 TYR 368 HB2 -0.01 0.02 0.09 -0.04 3.06 3.11 1sqpB1 TYR 368 HB3 -0.01 0.14 0.14 -0.04 2.98 3.21 1sqpB1 TYR 368 HD2 0.01 0.01 -0.05 -0.04 7.15 7.08 1sqpB1 TYR 368 HE2 0.01 -0.05 -0.03 -0.04 6.85 6.74 1sqpB1 LEU 369 H 0.06 0.59 -0.08 -0.55 8.37 8.39 1sqpB1 LEU 369 HA -0.18 -0.01 0.41 -0.75 4.35 3.81 1sqpB1 LEU 369 HB2 0.01 0.18 0.19 -0.04 1.64 1.98 1sqpB1 LEU 369 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.58 1sqpB1 LEU 369 HG 0.14 -0.01 0.03 -0.04 1.64 1.76 1sqpB1 LEU 369 HD13 0.05 -0.00 -0.12 -0.04 0.93 0.82 1sqpB1 LEU 369 HD23 0.05 -0.03 0.00 -0.04 0.89 0.87 1sqpB1 MET 370 H -0.03 0.64 -0.07 -0.55 8.47 8.46 1sqpB1 MET 370 HA -0.03 -0.02 0.29 -0.75 4.52 4.00 1sqpB1 MET 370 HB2 -0.02 0.15 0.12 -0.04 2.15 2.35 1sqpB1 MET 370 HB3 -0.03 -0.06 0.05 -0.04 2.03 1.95 1sqpB1 MET 370 HG2 -0.02 -0.06 0.02 -0.04 2.63 2.53 1sqpB1 MET 370 HG3 -0.02 0.15 0.04 -0.04 2.56 2.68 1sqpB1 MET 370 HE3 -0.03 0.00 -0.19 -0.04 2.10 1.84 1sqpB1 SER 371 H -0.08 0.41 -0.39 -0.55 8.46 7.85 1sqpB1 SER 371 HA -0.02 -0.05 0.27 -0.75 4.49 3.93 1sqpB1 SER 371 HB2 -0.00 0.02 0.14 -0.04 3.95 4.06 1sqpB1 SER 371 HB3 -0.14 0.29 0.23 -0.04 3.93 4.27 1sqpB1 VAL 372 H -0.16 0.44 -0.36 -0.55 8.24 7.61 1sqpB1 VAL 372 HA 0.04 0.08 0.71 -0.75 4.13 4.20 1sqpB1 VAL 372 HB 0.31 -0.11 0.12 -0.04 2.12 2.40 1sqpB1 VAL 372 HG13 -0.19 0.03 -0.10 -0.04 0.97 0.67 1sqpB1 VAL 372 HG23 -0.13 0.03 -0.01 -0.04 0.95 0.79 1sqpB1 GLU 373 H -0.03 0.44 -0.14 -0.55 8.60 8.33 1sqpB1 GLU 373 HA -0.04 0.08 0.43 -0.75 4.29 4.01 1sqpB1 GLU 373 HB2 -0.03 -0.05 0.10 -0.04 2.09 2.07 1sqpB1 GLU 373 HB3 -0.03 0.09 0.09 -0.04 1.99 2.09 1sqpB1 GLU 373 HG2 -0.02 0.33 0.15 -0.04 2.34 2.77 1sqpB1 GLU 373 HG3 -0.02 -0.08 -0.21 -0.04 2.34 1.99 1sqpB1 SER 374 H 0.01 0.12 -0.18 -0.55 8.46 7.86 1sqpB1 SER 374 HA -0.00 0.20 0.81 -0.75 4.49 4.74 1sqpB1 SER 374 HB2 0.02 -0.08 0.08 -0.04 3.95 3.92 1sqpB1 SER 374 HB3 0.01 0.12 0.05 -0.04 3.93 4.07 1sqpB1 SER 375 H 0.02 0.19 0.13 -0.55 8.46 8.25 1sqpB1 SER 375 HA 0.12 0.15 0.28 -0.75 4.49 4.29 1sqpB1 SER 375 HB2 0.07 0.01 0.06 -0.04 3.95 4.05 1sqpB1 SER 375 HB3 0.01 0.07 0.06 -0.04 3.93 4.03 1sqpB1 GLU 376 H 0.05 0.07 -0.21 -0.55 8.60 7.97 1sqpB1 GLU 376 HA 0.07 0.10 0.26 -0.75 4.29 3.97 1sqpB1 GLU 376 HB2 0.04 -0.02 0.05 -0.04 2.09 2.12 1sqpB1 GLU 376 HB3 0.04 0.04 0.01 -0.04 1.99 2.04 1sqpB1 GLU 376 HG2 0.04 0.02 -0.06 -0.04 2.34 2.30 1sqpB1 GLU 376 HG3 0.03 0.00 -0.04 -0.04 2.34 2.30 1sqpB1 GLY 377 H 0.07 0.07 -0.21 -0.55 8.43 7.81 1sqpB1 GLY 377 HA2 0.05 0.04 0.39 -0.51 4.01 3.99 1sqpB1 GLY 377 HA3 0.05 0.30 0.35 -0.51 4.01 4.20 1sqpB1 PHE 378 H 0.20 0.38 -0.20 -0.55 8.34 8.17 1sqpB1 PHE 378 HA -0.01 0.07 0.56 -0.75 4.62 4.48 1sqpB1 PHE 378 HB2 -0.02 0.41 0.10 -0.04 3.15 3.61 1sqpB1 PHE 378 HB3 -0.01 -0.09 0.12 -0.04 3.06 3.05 1sqpB1 PHE 378 HD2 -0.02 0.03 -0.02 -0.04 7.28 7.24 1sqpB1 PHE 378 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.24 1sqpB1 PHE 378 HZ -0.23 -0.03 -0.06 -0.04 7.32 6.96 1sqpB1 LEU 379 H 0.17 0.58 -0.12 -0.55 8.37 8.46 1sqpB1 LEU 379 HA -0.07 -0.02 0.07 -0.75 4.35 3.58 1sqpB1 LEU 379 HB2 0.14 0.05 0.07 -0.04 1.64 1.87 1sqpB1 LEU 379 HB3 0.14 0.10 0.03 -0.04 1.64 1.87 1sqpB1 LEU 379 HG 0.24 -0.04 -0.11 -0.04 1.64 1.70 1sqpB1 LEU 379 HD13 0.11 -0.00 -0.24 -0.04 0.93 0.75 1sqpB1 LEU 379 HD23 0.16 0.00 -0.23 -0.04 0.89 0.77 1sqpB1 ASP 380 H 0.08 0.35 -0.40 -0.55 8.40 7.89 1sqpB1 ASP 380 HA 0.37 0.02 0.39 -0.75 4.63 4.66 1sqpB1 ASP 380 HB2 0.16 0.01 0.06 -0.04 2.71 2.91 1sqpB1 ASP 380 HB3 0.08 0.13 0.11 -0.04 2.70 2.98 1sqpB1 GLU 381 H -0.08 0.52 -0.19 -0.55 8.60 8.30 1sqpB1 GLU 381 HA -0.03 0.01 0.46 -0.75 4.29 3.97 1sqpB1 GLU 381 HB2 0.00 0.06 0.10 -0.04 2.09 2.21 1sqpB1 GLU 381 HB3 -0.12 0.18 0.24 -0.04 1.99 2.24 1sqpB1 GLU 381 HG2 0.11 0.01 -0.04 -0.04 2.34 2.37 1sqpB1 GLU 381 HG3 0.06 -0.04 -0.27 -0.04 2.34 2.05 1sqpB1 VAL 382 H -0.34 0.56 -0.02 -0.55 8.24 7.89 1sqpB1 VAL 382 HA -0.07 0.03 0.42 -0.75 4.13 3.76 1sqpB1 VAL 382 HB -0.32 0.07 -0.05 -0.04 2.12 1.77 1sqpB1 VAL 382 HG13 -0.17 -0.01 -0.10 -0.04 0.97 0.64 1sqpB1 VAL 382 HG23 -0.98 0.07 -0.08 -0.04 0.95 -0.09 1sqpB1 GLY 383 H -0.49 0.45 -0.38 -0.55 8.43 7.47 1sqpB1 GLY 383 HA2 -0.77 0.03 0.37 -0.51 4.01 3.13 1sqpB1 GLY 383 HA3 -2.48 0.09 0.24 -0.51 4.01 1.35 1sqpB1 SER 384 H -0.35 0.62 -0.06 -0.55 8.46 8.12 1sqpB1 SER 384 HA -0.08 0.00 0.28 -0.75 4.49 3.94 1sqpB1 SER 384 HB2 -0.03 0.05 0.12 -0.04 3.95 4.05 1sqpB1 SER 384 HB3 0.01 -0.09 0.09 -0.04 3.93 3.90 1sqpB1 GLN 385 H -0.09 0.62 -0.25 -0.55 8.47 8.20 1sqpB1 GLN 385 HA -0.01 -0.05 0.34 -0.75 4.36 3.89 1sqpB1 GLN 385 HB2 0.03 0.11 0.21 -0.04 2.15 2.46 1sqpB1 GLN 385 HB3 0.05 0.24 0.12 -0.04 2.02 2.39 1sqpB1 GLN 385 HG2 -0.03 -0.06 0.01 -0.04 2.40 2.28 1sqpB1 GLN 385 HG3 0.01 0.02 0.01 -0.04 2.39 2.39 1sqpB1 GLN 385 HE21 0.08 0.07 -0.06 -0.04 6.97 7.02 1sqpB1 GLN 385 HE22 0.11 -0.01 -0.08 -0.04 7.69 7.67 1sqpB1 ALA 386 H -0.04 0.46 -0.27 -0.55 8.40 8.00 1sqpB1 ALA 386 HA 0.22 -0.06 0.16 -0.75 4.34 3.90 1sqpB1 ALA 386 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1sqpB1 LEU 387 H -0.02 0.29 -0.38 -0.55 8.37 7.70 1sqpB1 LEU 387 HA 0.04 0.19 0.36 -0.75 4.35 4.19 1sqpB1 LEU 387 HB2 0.03 -0.02 0.05 -0.04 1.64 1.66 1sqpB1 LEU 387 HB3 0.06 -0.04 -0.07 -0.04 1.64 1.55 1sqpB1 LEU 387 HG 0.03 0.05 -0.16 -0.04 1.64 1.51 1sqpB1 LEU 387 HD13 0.14 -0.05 -0.35 -0.04 0.93 0.63 1sqpB1 LEU 387 HD23 0.05 0.05 -0.29 -0.04 0.89 0.66 1sqpB1 ALA 388 H 0.02 0.60 0.06 -0.55 8.40 8.54 1sqpB1 ALA 388 HA 0.05 0.01 0.31 -0.75 4.34 3.96 1sqpB1 ALA 388 HB3 0.03 -0.03 0.05 -0.04 1.41 1.41 1sqpB1 ALA 389 H 0.03 0.44 -0.11 -0.55 8.40 8.21 1sqpB1 ALA 389 HA 0.02 0.17 0.75 -0.75 4.34 4.51 1sqpB1 ALA 389 HB3 -0.01 -0.00 -0.04 -0.04 1.41 1.31 1sqpB1 GLY 390 H 0.08 0.29 -0.08 -0.55 8.43 8.17 1sqpB1 GLY 390 HA2 0.18 0.22 0.37 -0.51 4.01 4.27 1sqpB1 GLY 390 HA3 0.11 0.06 0.57 -0.51 4.01 4.23 1sqpB1 SER 391 H 0.05 0.23 -0.22 -0.55 8.46 7.98 1sqpB1 SER 391 HA -0.59 0.13 0.65 -0.75 4.49 3.92 1sqpB1 SER 391 HB2 -0.15 0.08 -0.21 -0.04 3.95 3.64 1sqpB1 SER 391 HB3 -0.09 -0.01 -0.27 -0.04 3.93 3.51 1sqpB1 TYR 392 H -0.77 0.20 0.03 -0.55 8.29 7.20 1sqpB1 TYR 392 HA -0.13 0.16 0.65 -0.75 4.56 4.49 1sqpB1 TYR 392 HB2 0.03 0.05 -0.01 -0.04 3.06 3.09 1sqpB1 TYR 392 HB3 -0.22 -0.00 0.03 -0.04 2.98 2.75 1sqpB1 TYR 392 HD2 -0.04 0.02 -0.10 -0.04 7.15 7.00 1sqpB1 TYR 392 HE2 0.01 -0.02 -0.10 -0.04 6.85 6.71 1sqpB1 THR 393 H -0.44 0.22 -0.08 -0.55 8.28 7.43 1sqpB1 THR 393 HA -0.34 0.18 0.70 -0.75 4.39 4.18 1sqpB1 THR 393 HB -0.23 -0.02 0.06 -0.04 4.32 4.10 1sqpB1 THR 393 HG23 -0.16 0.01 -0.13 -0.04 1.22 0.90 1sqpB1 PRO 394 HA -0.30 0.16 0.34 -0.51 4.44 4.13 1sqpB1 PRO 394 HB2 0.00 -0.13 0.04 -0.04 2.28 2.15 1sqpB1 PRO 394 HB3 0.06 0.10 0.10 -0.04 2.02 2.24 1sqpB1 PRO 394 HG2 -0.08 -0.08 0.05 -0.04 2.03 1.87 1sqpB1 PRO 394 HG3 -0.04 0.11 0.06 -0.04 2.03 2.12 1sqpB1 PRO 394 HD2 -0.21 0.09 0.21 -0.04 3.68 3.73 1sqpB1 PRO 394 HD3 -0.28 0.29 0.09 -0.04 3.65 3.70 1sqpB1 PRO 395 HA 0.24 0.10 0.49 -0.51 4.44 4.76 1sqpB1 PRO 395 HB2 0.13 0.05 0.05 -0.04 2.28 2.47 1sqpB1 PRO 395 HB3 0.22 0.10 0.11 -0.04 2.02 2.42 1sqpB1 PRO 395 HG2 0.11 -0.01 0.13 -0.04 2.03 2.22 1sqpB1 PRO 395 HG3 0.15 0.13 0.09 -0.04 2.03 2.36 1sqpB1 PRO 395 HD2 0.22 0.09 0.23 -0.04 3.68 4.17 1sqpB1 PRO 395 HD3 0.28 0.21 0.13 -0.04 3.65 4.23 1sqpB1 SER 396 H 0.04 0.16 -0.22 -0.55 8.46 7.90 1sqpB1 SER 396 HA 0.02 0.07 0.13 -0.75 4.49 3.96 1sqpB1 SER 396 HB2 0.03 0.04 0.06 -0.04 3.95 4.04 1sqpB1 SER 396 HB3 0.01 -0.01 0.02 -0.04 3.93 3.91 1sqpB1 THR 397 H -0.04 0.27 -0.41 -0.55 8.28 7.56 1sqpB1 THR 397 HA -0.04 0.13 0.79 -0.75 4.39 4.51 1sqpB1 THR 397 HB -0.05 0.02 0.03 -0.04 4.32 4.28 1sqpB1 THR 397 HG23 -0.07 0.03 -0.04 -0.04 1.22 1.09 1sqpB1 VAL 398 H -0.07 0.38 -0.09 -0.55 8.24 7.91 1sqpB1 VAL 398 HA -0.15 0.06 0.54 -0.75 4.13 3.82 1sqpB1 VAL 398 HB -0.16 0.06 0.19 -0.04 2.12 2.17 1sqpB1 VAL 398 HG13 -0.66 -0.01 -0.06 -0.04 0.97 0.20 1sqpB1 VAL 398 HG23 -0.20 0.07 -0.08 -0.04 0.95 0.70 1sqpB1 LEU 399 H -0.03 0.68 -0.05 -0.55 8.37 8.43 1sqpB1 LEU 399 HA -0.04 0.01 0.29 -0.75 4.35 3.86 1sqpB1 LEU 399 HB2 0.00 0.12 -0.03 -0.04 1.64 1.68 1sqpB1 LEU 399 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.57 1sqpB1 LEU 399 HG 0.06 0.20 -0.09 -0.04 1.64 1.77 1sqpB1 LEU 399 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 1sqpB1 LEU 399 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.88 1sqpB1 GLN 400 H -0.04 0.19 -0.39 -0.55 8.47 7.68 1sqpB1 GLN 400 HA -0.03 0.03 0.49 -0.75 4.36 4.11 1sqpB1 GLN 400 HB2 -0.03 0.10 0.16 -0.04 2.15 2.34 1sqpB1 GLN 400 HB3 -0.04 0.14 0.13 -0.04 2.02 2.21 1sqpB1 GLN 400 HG2 -0.03 0.00 -0.16 -0.04 2.40 2.18 1sqpB1 GLN 400 HG3 -0.02 -0.03 0.03 -0.04 2.39 2.33 1sqpB1 GLN 400 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.84 1sqpB1 GLN 400 HE22 -0.03 0.03 -0.07 -0.04 7.69 7.57 1sqpB1 GLN 401 H -0.06 0.54 -0.24 -0.55 8.47 8.15 1sqpB1 GLN 401 HA -0.05 -0.00 0.42 -0.75 4.36 3.97 1sqpB1 GLN 401 HB2 -0.09 0.14 0.30 -0.04 2.15 2.45 1sqpB1 GLN 401 HB3 -0.09 -0.02 0.07 -0.04 2.02 1.93 1sqpB1 GLN 401 HG2 -0.07 -0.03 -0.01 -0.04 2.40 2.25 1sqpB1 GLN 401 HG3 -0.06 -0.05 0.04 -0.04 2.39 2.29 1sqpB1 GLN 401 HE21 -0.08 -0.06 -0.09 -0.04 6.97 6.70 1sqpB1 GLN 401 HE22 -0.06 -0.04 -0.03 -0.04 7.69 7.53 1sqpB1 ILE 402 H -0.07 0.50 -0.13 -0.55 8.25 8.00 1sqpB1 ILE 402 HA -0.05 -0.02 0.16 -0.75 4.18 3.52 1sqpB1 ILE 402 HB -0.05 0.10 0.12 -0.04 1.89 2.02 1sqpB1 ILE 402 HG12 -0.07 -0.02 -0.06 -0.04 1.49 1.29 1sqpB1 ILE 402 HG13 -0.09 -0.04 -0.03 -0.04 1.21 1.00 1sqpB1 ILE 402 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.73 1sqpB1 ILE 402 HD13 -0.12 0.01 -0.23 -0.04 0.88 0.49 1sqpB1 ASP 403 H -0.04 0.38 -0.32 -0.55 8.40 7.87 1sqpB1 ASP 403 HA -0.03 -0.01 0.25 -0.75 4.63 4.09 1sqpB1 ASP 403 HB2 -0.02 0.11 0.18 -0.04 2.71 2.94 1sqpB1 ASP 403 HB3 -0.02 -0.06 0.03 -0.04 2.70 2.61 1sqpB1 ALA 404 H -0.03 0.41 -0.42 -0.55 8.40 7.81 1sqpB1 ALA 404 HA -0.03 -0.02 0.20 -0.75 4.34 3.74 1sqpB1 ALA 404 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 1sqpB1 VAL 405 H -0.04 0.38 -0.36 -0.55 8.24 7.67 1sqpB1 VAL 405 HA -0.04 -0.09 0.54 -0.75 4.13 3.78 1sqpB1 VAL 405 HB -0.04 0.23 0.09 -0.04 2.12 2.37 1sqpB1 VAL 405 HG13 -0.06 -0.04 -0.14 -0.04 0.97 0.68 1sqpB1 VAL 405 HG23 -0.05 0.02 -0.20 -0.04 0.95 0.69 1sqpB1 ALA 406 H -0.04 0.08 0.23 -0.55 8.40 8.12 1sqpB1 ALA 406 HA -0.03 0.27 0.85 -0.75 4.34 4.67 1sqpB1 ALA 406 HB3 -0.03 0.00 0.14 -0.04 1.41 1.48 1sqpB1 ASP 407 H -0.03 0.24 0.13 -0.55 8.40 8.19 1sqpB1 ASP 407 HA -0.04 0.09 0.44 -0.75 4.63 4.37 1sqpB1 ASP 407 HB2 -0.02 -0.03 0.14 -0.04 2.71 2.76 1sqpB1 ASP 407 HB3 -0.02 0.12 0.01 -0.04 2.70 2.77 1sqpB1 ALA 408 H -0.03 0.09 -0.20 -0.55 8.40 7.72 1sqpB1 ALA 408 HA -0.04 0.15 0.37 -0.75 4.34 4.07 1sqpB1 ALA 408 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 1sqpB1 ASP 409 H -0.06 0.29 -0.30 -0.55 8.40 7.79 1sqpB1 ASP 409 HA -0.08 0.09 0.49 -0.75 4.63 4.38 1sqpB1 ASP 409 HB2 -0.09 0.13 0.07 -0.04 2.71 2.79 1sqpB1 ASP 409 HB3 -0.10 -0.02 -0.01 -0.04 2.70 2.53 1sqpB1 VAL 410 H -0.09 0.39 -0.07 -0.55 8.24 7.92 1sqpB1 VAL 410 HA -0.22 0.03 0.44 -0.75 4.13 3.62 1sqpB1 VAL 410 HB -0.07 0.15 0.09 -0.04 2.12 2.25 1sqpB1 VAL 410 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.70 1sqpB1 VAL 410 HG23 -0.08 0.03 -0.04 -0.04 0.95 0.82 1sqpB1 ILE 411 H -0.07 0.47 -0.17 -0.55 8.25 7.93 1sqpB1 ILE 411 HA -0.05 0.13 0.44 -0.75 4.18 3.95 1sqpB1 ILE 411 HB -0.04 -0.02 0.15 -0.04 1.89 1.94 1sqpB1 ILE 411 HG12 -0.02 0.18 0.02 -0.04 1.49 1.63 1sqpB1 ILE 411 HG13 -0.03 -0.10 -0.03 -0.04 1.21 1.01 1sqpB1 ILE 411 HG23 -0.02 0.02 -0.04 -0.04 0.93 0.84 1sqpB1 ILE 411 HD13 -0.02 0.00 -0.11 -0.04 0.88 0.71 1sqpB1 ASN 412 H -0.09 0.34 -0.27 -0.55 8.53 7.96 1sqpB1 ASN 412 HA -0.05 0.03 0.18 -0.75 4.76 4.17 1sqpB1 ASN 412 HB2 -0.09 0.05 0.22 -0.04 2.88 3.01 1sqpB1 ASN 412 HB3 -0.06 -0.05 0.04 -0.04 2.79 2.68 1sqpB1 ASN 412 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.90 1sqpB1 ASN 412 HD22 -0.04 -0.06 -0.01 -0.04 7.74 7.59 1sqpB1 ALA 413 H -0.27 0.36 -0.41 -0.55 8.40 7.53 1sqpB1 ALA 413 HA -0.56 0.03 0.46 -0.75 4.34 3.51 1sqpB1 ALA 413 HB3 -1.23 0.02 0.00 -0.04 1.41 0.16 1sqpB1 ALA 414 H -0.16 0.51 -0.14 -0.55 8.40 8.06 1sqpB1 ALA 414 HA 0.12 -0.01 0.32 -0.75 4.34 4.02 1sqpB1 ALA 414 HB3 0.03 0.07 0.04 -0.04 1.41 1.50 1sqpB1 LYS 415 H -0.00 0.45 -0.26 -0.55 8.42 8.05 1sqpB1 LYS 415 HA 0.06 0.01 0.27 -0.75 4.32 3.90 1sqpB1 LYS 415 HB2 -0.00 0.03 0.06 -0.04 1.87 1.92 1sqpB1 LYS 415 HB3 0.02 -0.00 -0.05 -0.04 1.79 1.71 1sqpB1 LYS 415 HG2 0.02 -0.04 0.02 -0.04 1.46 1.41 1sqpB1 LYS 415 HG3 0.01 0.14 0.02 -0.04 1.46 1.58 1sqpB1 LYS 415 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.58 1sqpB1 LYS 415 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.58 1sqpB1 LYS 415 HE2 -0.00 0.15 -0.00 -0.04 2.99 3.09 1sqpB1 LYS 415 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.83 1sqpB1 LYS 416 H 0.08 0.37 -0.31 -0.55 8.42 8.00 1sqpB1 LYS 416 HA 0.09 0.01 0.36 -0.75 4.32 4.02 1sqpB1 LYS 416 HB2 0.12 0.04 0.13 -0.04 1.87 2.12 1sqpB1 LYS 416 HB3 0.36 0.10 0.09 -0.04 1.79 2.29 1sqpB1 LYS 416 HG2 0.15 0.13 -0.06 -0.04 1.46 1.63 1sqpB1 LYS 416 HG3 0.09 -0.06 0.04 -0.04 1.46 1.49 1sqpB1 LYS 416 HD2 0.15 -0.06 -0.02 -0.04 1.69 1.71 1sqpB1 LYS 416 HD3 0.32 -0.07 -0.03 -0.04 1.68 1.86 1sqpB1 LYS 416 HE2 0.06 0.15 -0.04 -0.04 2.99 3.12 1sqpB1 LYS 416 HE3 0.04 0.01 -0.03 -0.04 2.99 2.98 1sqpB1 PHE 417 H 0.36 0.35 -0.26 -0.55 8.34 8.24 1sqpB1 PHE 417 HA 0.15 0.08 0.43 -0.75 4.62 4.53 1sqpB1 PHE 417 HB2 0.39 -0.05 0.01 -0.04 3.15 3.46 1sqpB1 PHE 417 HB3 0.27 0.07 0.13 -0.04 3.06 3.49 1sqpB1 PHE 417 HD2 0.26 0.02 0.00 -0.04 7.28 7.52 1sqpB1 PHE 417 HE2 0.27 -0.04 -0.05 -0.04 7.38 7.52 1sqpB1 PHE 417 HZ -0.13 -0.06 -0.12 -0.04 7.32 6.98 1sqpB1 VAL 418 H 0.25 0.50 -0.08 -0.55 8.24 8.36 1sqpB1 VAL 418 HA 0.00 -0.00 0.21 -0.75 4.13 3.58 1sqpB1 VAL 418 HB 0.09 0.08 0.12 -0.04 2.12 2.38 1sqpB1 VAL 418 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 1sqpB1 VAL 418 HG23 0.21 0.00 -0.04 -0.04 0.95 1.07 1sqpB1 SER 419 H 0.04 0.37 -0.27 -0.55 8.46 8.06 1sqpB1 SER 419 HA 0.00 0.05 0.32 -0.75 4.49 4.11 1sqpB1 SER 419 HB2 0.01 -0.10 0.11 -0.04 3.95 3.94 1sqpB1 SER 419 HB3 0.02 -0.06 0.06 -0.04 3.93 3.91 1sqpB1 GLY 420 H -0.05 0.39 -0.48 -0.55 8.43 7.75 1sqpB1 GLY 420 HA2 -0.01 0.00 0.74 -0.51 4.01 4.23 1sqpB1 GLY 420 HA3 -0.03 0.11 0.30 -0.51 4.01 3.88 1sqpB1 ARG 421 H 0.01 0.08 0.19 -0.55 8.46 8.19 1sqpB1 ARG 421 HA -0.01 -0.04 0.38 -0.75 4.34 3.91 1sqpB1 ARG 421 HB2 0.04 -0.04 0.20 -0.04 1.90 2.06 1sqpB1 ARG 421 HB3 0.14 -0.00 0.24 -0.04 1.80 2.13 1sqpB1 ARG 421 HG2 -0.02 0.12 0.00 -0.04 1.67 1.74 1sqpB1 ARG 421 HG3 -0.02 -0.10 0.10 -0.04 1.67 1.61 1sqpB1 ARG 421 HD2 0.02 -0.10 0.09 -0.04 3.22 3.19 1sqpB1 ARG 421 HD3 0.00 0.30 0.17 -0.04 3.22 3.65 1sqpB1 LYS 422 H -0.06 0.01 0.28 -0.55 8.42 8.09 1sqpB1 LYS 422 HA -0.06 0.23 0.60 -0.75 4.32 4.34 1sqpB1 LYS 422 HB2 -0.12 -0.14 0.07 -0.04 1.87 1.64 1sqpB1 LYS 422 HB3 -0.16 -0.05 0.07 -0.04 1.79 1.60 1sqpB1 LYS 422 HG2 -0.16 0.06 0.12 -0.04 1.46 1.43 1sqpB1 LYS 422 HG3 -0.27 -0.13 0.02 -0.04 1.46 1.04 1sqpB1 LYS 422 HD2 -0.47 -0.16 -0.09 -0.04 1.69 0.93 1sqpB1 LYS 422 HD3 -0.32 0.11 -0.00 -0.04 1.68 1.42 1sqpB1 LYS 422 HE2 -0.53 -0.18 -0.02 -0.04 2.99 2.22 1sqpB1 LYS 422 HE3 -1.06 0.08 -0.08 -0.04 2.99 1.88 1sqpB1 SER 423 H -0.07 0.77 0.48 -0.55 8.46 9.10 1sqpB1 SER 423 HA -0.15 0.25 0.74 -0.75 4.49 4.57 1sqpB1 SER 423 HB2 -0.05 -0.07 0.02 -0.04 3.95 3.81 1sqpB1 SER 423 HB3 -0.16 0.02 -0.05 -0.04 3.93 3.70 1sqpB1 MET 424 H -0.14 0.53 0.20 -0.55 8.47 8.52 1sqpB1 MET 424 HA -0.19 0.33 1.04 -0.75 4.52 4.95 1sqpB1 MET 424 HB2 -0.17 -0.03 -0.19 -0.04 2.15 1.72 1sqpB1 MET 424 HB3 -0.13 -0.08 -0.05 -0.04 2.03 1.72 1sqpB1 MET 424 HG2 -0.17 -0.06 -0.35 -0.04 2.63 2.01 1sqpB1 MET 424 HG3 -0.20 0.22 0.00 -0.04 2.56 2.54 1sqpB1 MET 424 HE3 -0.14 -0.01 -0.21 -0.04 2.10 1.71 1sqpB1 ALA 425 H -0.19 0.36 0.30 -0.55 8.40 8.33 1sqpB1 ALA 425 HA -0.13 0.28 0.73 -0.75 4.34 4.46 1sqpB1 ALA 425 HB3 -0.13 -0.01 0.05 -0.04 1.41 1.28 1sqpB1 ALA 426 H -0.13 0.52 0.29 -0.55 8.40 8.54 1sqpB1 ALA 426 HA -0.12 0.25 0.68 -0.75 4.34 4.40 1sqpB1 ALA 426 HB3 -0.14 0.00 -0.01 -0.04 1.41 1.22 1sqpB1 SER 427 H -0.02 0.63 0.34 -0.55 8.46 8.86 1sqpB1 SER 427 HA -0.03 0.25 0.75 -0.75 4.49 4.71 1sqpB1 SER 427 HB2 0.02 0.02 0.06 -0.04 3.95 4.00 1sqpB1 SER 427 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.90 1sqpB1 GLY 428 H -0.01 0.58 0.34 -0.55 8.43 8.79 1sqpB1 GLY 428 HA2 0.03 0.05 0.14 -0.51 4.01 3.71 1sqpB1 GLY 428 HA3 0.03 0.18 0.53 -0.51 4.01 4.24 1sqpB1 ASN 429 H 0.02 0.37 0.04 -0.55 8.53 8.42 1sqpB1 ASN 429 HA -0.01 0.01 0.97 -0.75 4.76 4.97 1sqpB1 ASN 429 HB2 0.02 0.20 0.22 -0.04 2.88 3.28 1sqpB1 ASN 429 HB3 0.02 -0.03 0.24 -0.04 2.79 2.99 1sqpB1 ASN 429 HD21 0.01 0.03 0.06 -0.04 7.03 7.09 1sqpB1 ASN 429 HD22 0.02 0.10 0.10 -0.04 7.74 7.92 1sqpB1 LEU 430 H -0.04 0.19 0.07 -0.55 8.37 8.05 1sqpB1 LEU 430 HA -0.06 0.19 0.41 -0.75 4.35 4.13 1sqpB1 LEU 430 HB2 -0.09 0.01 0.01 -0.04 1.64 1.53 1sqpB1 LEU 430 HB3 -0.15 0.11 0.03 -0.04 1.64 1.58 1sqpB1 LEU 430 HG -0.05 0.08 -0.19 -0.04 1.64 1.44 1sqpB1 LEU 430 HD13 -0.10 0.02 -0.24 -0.04 0.93 0.57 1sqpB1 LEU 430 HD23 -0.07 -0.02 -0.48 -0.04 0.89 0.29 1sqpB1 GLY 431 H -0.07 -0.01 -0.37 -0.55 8.43 7.43 1sqpB1 GLY 431 HA2 -0.16 0.05 0.20 -0.51 4.01 3.59 1sqpB1 GLY 431 HA3 -0.25 0.01 0.26 -0.51 4.01 3.51 1sqpB1 HIS 432 H -0.04 0.12 -0.25 -0.55 8.41 7.70 1sqpB1 HIS 432 HA -0.00 0.23 0.80 -0.75 4.63 4.91 1sqpB1 HIS 432 HB2 -0.02 0.07 0.12 -0.04 3.26 3.40 1sqpB1 HIS 432 HB3 -0.01 0.01 0.18 -0.04 3.20 3.34 1sqpB1 HIS 432 HD2 0.00 0.04 -0.05 -0.04 6.97 6.92 1sqpB1 HIS 432 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.63 1sqpB1 THR 433 H -0.06 0.75 -0.13 -0.55 8.28 8.28 1sqpB1 THR 433 HA -0.03 0.02 0.62 -0.75 4.39 4.25 1sqpB1 THR 433 HB -0.14 0.10 0.12 -0.04 4.32 4.36 1sqpB1 THR 433 HG23 -0.13 0.03 -0.17 -0.04 1.22 0.91 1sqpB1 PRO 434 HA 0.07 0.12 0.40 -0.51 4.44 4.52 1sqpB1 PRO 434 HB2 0.03 -0.15 -0.16 -0.04 2.28 1.96 1sqpB1 PRO 434 HB3 0.05 0.14 0.02 -0.04 2.02 2.19 1sqpB1 PRO 434 HG2 -0.01 -0.00 -0.14 -0.04 2.03 1.84 1sqpB1 PRO 434 HG3 0.02 0.13 0.03 -0.04 2.03 2.17 1sqpB1 PRO 434 HD2 -0.04 0.04 0.05 -0.04 3.68 3.70 1sqpB1 PRO 434 HD3 0.00 0.17 0.20 -0.04 3.65 3.98 1sqpB1 PHE 435 H 0.14 -0.00 -0.04 -0.55 8.34 7.88 1sqpB1 PHE 435 HA -0.05 0.26 0.31 -0.75 4.62 4.39 1sqpB1 PHE 435 HB2 -0.03 -0.02 -0.02 -0.04 3.15 3.04 1sqpB1 PHE 435 HB3 -0.03 -0.04 0.10 -0.04 3.06 3.04 1sqpB1 PHE 435 HD2 -0.04 -0.01 -0.04 -0.04 7.28 7.15 1sqpB1 PHE 435 HE2 -0.03 0.01 -0.06 -0.04 7.38 7.25 1sqpB1 PHE 435 HZ -0.03 -0.03 -0.05 -0.04 7.32 7.17 1sqpB1 ILE 436 H 0.01 0.19 -0.14 -0.55 8.25 7.76 1sqpB1 ILE 436 HA -0.06 0.09 0.27 -0.75 4.18 3.73 1sqpB1 ILE 436 HB 0.01 0.14 0.42 -0.04 1.89 2.42 1sqpB1 ILE 436 HG12 -0.11 0.03 -0.12 -0.04 1.49 1.24 1sqpB1 ILE 436 HG13 -0.06 -0.09 -0.31 -0.04 1.21 0.70 1sqpB1 ILE 436 HG23 -0.06 0.03 -0.09 -0.04 0.93 0.77 1sqpB1 ILE 436 HD13 -0.06 0.03 -0.19 -0.04 0.88 0.61 1sqpB1 ASP 437 H 0.04 0.44 -0.11 -0.55 8.40 8.22 1sqpB1 ASP 437 HA 0.00 0.07 0.37 -0.75 4.63 4.32 1sqpB1 ASP 437 HB2 0.03 0.13 0.01 -0.04 2.71 2.83 1sqpB1 ASP 437 HB3 0.00 -0.01 -0.03 -0.04 2.70 2.62 1sqpB1 GLU 438 H 0.09 -0.14 -0.64 -0.55 8.60 7.36 1sqpB1 GLU 438 HA 0.04 0.20 0.17 -0.75 4.29 3.95 1sqpB1 GLU 438 HB2 0.09 -0.08 0.08 -0.04 2.09 2.14 1sqpB1 GLU 438 HB3 0.06 0.08 0.06 -0.04 1.99 2.14 1sqpB1 GLU 438 HG2 0.03 0.08 -0.11 -0.04 2.34 2.30 1sqpB1 GLU 438 HG3 0.09 -0.13 -0.05 -0.04 2.34 2.21 1sqpB1 LEU 439 H 0.06 0.61 -0.22 -0.55 8.37 8.27 1sqpB1 LEU 439 HA 0.12 0.23 0.72 -0.75 4.35 4.66 1sqpB1 LEU 439 HB2 -0.00 0.18 0.05 -0.04 1.64 1.82 1sqpB1 LEU 439 HB3 0.06 0.04 0.00 -0.04 1.64 1.70 1sqpB1 LEU 439 HG 0.01 -0.28 -0.32 -0.04 1.64 1.01 1sqpB1 LEU 439 HD13 -0.15 0.01 -0.10 -0.04 0.93 0.65 1sqpB1 LEU 439 HD23 0.08 0.04 -0.13 -0.04 0.89 0.84