============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 11 1.000 17.309 2.945 63.898 -99.200 -91.000 TYR 27 0.840 -0.612 1.737 49.926 -99.200 -91.000 TYR 61 0.840 -2.008 18.705 61.113 -99.200 -91.000 PHE 70 1.000 11.059 6.385 71.889 -99.200 -91.000 PHE 77 1.000 22.285 7.177 72.590 -99.200 -91.000 PHE 82 1.000 14.543 11.762 73.422 -99.200 -91.000 PHE 88 1.000 9.452 11.288 72.098 -99.200 -91.000 TYR 96 0.840 5.056 -7.186 67.736 -99.200 -91.000 PHE 101 1.000 21.088 -15.437 68.440 -99.200 -91.000 TYR 109 0.840 29.465 -22.105 66.193 -99.200 -91.000 TYR 128 0.840 26.639 -10.965 69.696 -99.200 -91.000 HIS 138 0.900 25.190 -4.508 71.552 -99.200 -91.000 HIS 151 0.900 31.189 -16.255 79.716 -99.200 -91.000 HIS 154 0.900 27.674 -5.874 69.395 -99.200 -91.000 TYR 157 0.840 29.786 -6.727 60.824 -99.200 -91.000 PHE 185 1.000 21.179 -12.389 51.521 -99.200 -91.000 TYR 219 0.840 16.549 -14.695 73.754 -99.200 -91.000 TRP 224 1.040 8.264 -2.472 70.392 -99.200 -91.000 TRP6 224 1.020 8.982 -0.187 70.369 -99.200 -91.000 HIS 225 0.900 9.762 -2.926 62.895 -99.200 -91.000 TYR 242 0.840 -5.348 1.820 65.811 -99.200 -91.000 TYR 263 0.840 9.275 -6.176 58.204 -99.200 -91.000 PHE 273 1.000 4.080 1.379 69.530 -99.200 -91.000 PHE 284 1.000 14.392 -3.738 74.816 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qpqA1 PRO 6 HA 0.18 -0.14 0.19 -0.51 4.44 4.17 2qpqA1 PRO 6 HB2 0.06 0.13 0.03 -0.04 2.28 2.45 2qpqA1 PRO 6 HB3 0.00 -0.01 -0.04 -0.04 2.02 1.93 2qpqA1 PRO 6 HG2 -0.00 0.01 0.03 -0.04 2.03 2.02 2qpqA1 PRO 6 HG3 -0.06 -0.04 -0.01 -0.04 2.03 1.88 2qpqA1 PRO 6 HD2 0.01 -0.00 0.04 -0.04 3.68 3.69 2qpqA1 PRO 6 HD3 -0.02 -0.06 0.01 -0.04 3.65 3.55 2qpqA1 ASN 7 H 0.43 0.02 0.08 -0.55 8.53 8.51 2qpqA1 ASN 7 HA 0.07 0.27 0.89 -0.75 4.76 5.23 2qpqA1 ASN 7 HB2 0.02 -0.01 0.12 -0.04 2.88 2.96 2qpqA1 ASN 7 HB3 0.07 0.01 -0.11 -0.04 2.79 2.72 2qpqA1 ASN 7 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.96 2qpqA1 ASN 7 HD22 0.05 0.00 -0.03 -0.04 7.74 7.72 2qpqA1 LYS 8 H 0.07 0.16 0.11 -0.55 8.42 8.21 2qpqA1 LYS 8 HA -0.03 0.12 0.39 -0.75 4.32 4.05 2qpqA1 LYS 8 HB2 -0.10 0.01 0.18 -0.04 1.87 1.92 2qpqA1 LYS 8 HB3 -0.16 0.01 0.04 -0.04 1.79 1.63 2qpqA1 LYS 8 HG2 -0.86 -0.18 -0.04 -0.04 1.46 0.34 2qpqA1 LYS 8 HG3 -0.26 0.35 -0.13 -0.04 1.46 1.37 2qpqA1 LYS 8 HD2 -0.20 0.00 -0.00 -0.04 1.69 1.45 2qpqA1 LYS 8 HD3 -0.36 -0.05 -0.04 -0.04 1.68 1.19 2qpqA1 LYS 8 HE2 -0.95 -0.06 -0.04 -0.04 2.99 1.91 2qpqA1 LYS 8 HE3 -0.20 0.08 -0.02 -0.04 2.99 2.80 2qpqA1 PRO 9 HA 0.06 0.08 0.43 -0.51 4.44 4.50 2qpqA1 PRO 9 HB2 0.03 -0.03 0.01 -0.04 2.28 2.25 2qpqA1 PRO 9 HB3 0.03 0.15 0.22 -0.04 2.02 2.37 2qpqA1 PRO 9 HG2 0.00 -0.00 0.10 -0.04 2.03 2.09 2qpqA1 PRO 9 HG3 0.01 -0.04 0.14 -0.04 2.03 2.10 2qpqA1 PRO 9 HD2 -0.03 0.07 0.20 -0.04 3.68 3.89 2qpqA1 PRO 9 HD3 -0.01 0.12 0.19 -0.04 3.65 3.90 2qpqA1 LEU 10 H 0.08 0.18 0.16 -0.55 8.37 8.24 2qpqA1 LEU 10 HA 0.18 0.19 0.82 -0.75 4.35 4.78 2qpqA1 LEU 10 HB2 0.04 -0.07 0.09 -0.04 1.64 1.66 2qpqA1 LEU 10 HB3 0.04 -0.04 -0.08 -0.04 1.64 1.52 2qpqA1 LEU 10 HG -0.03 0.11 0.03 -0.04 1.64 1.71 2qpqA1 LEU 10 HD13 0.04 0.01 -0.10 -0.04 0.93 0.85 2qpqA1 LEU 10 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.74 2qpqA1 ASP 11 H 0.08 0.60 0.18 -0.55 8.40 8.72 2qpqA1 ASP 11 HA 0.04 0.19 0.85 -0.75 4.63 4.95 2qpqA1 ASP 11 HB2 0.05 0.03 -0.05 -0.04 2.71 2.69 2qpqA1 ASP 11 HB3 0.05 -0.01 0.28 -0.04 2.70 2.99 2qpqA1 ILE 12 H 0.03 0.90 0.19 -0.55 8.25 8.82 2qpqA1 ILE 12 HA 0.03 0.10 0.78 -0.75 4.18 4.34 2qpqA1 ILE 12 HB 0.02 0.02 0.02 -0.04 1.89 1.91 2qpqA1 ILE 12 HG12 0.02 -0.00 -0.19 -0.04 1.49 1.27 2qpqA1 ILE 12 HG13 0.02 -0.01 -0.37 -0.04 1.21 0.81 2qpqA1 ILE 12 HG23 0.03 -0.03 -0.24 -0.04 0.93 0.64 2qpqA1 ILE 12 HD13 0.01 0.01 -0.16 -0.04 0.88 0.69 2qpqA1 ILE 13 H 0.04 0.78 0.30 -0.55 8.25 8.82 2qpqA1 ILE 13 HA 0.03 0.20 0.81 -0.75 4.18 4.46 2qpqA1 ILE 13 HB 0.04 0.03 0.22 -0.04 1.89 2.13 2qpqA1 ILE 13 HG12 0.04 0.11 -0.08 -0.04 1.49 1.52 2qpqA1 ILE 13 HG13 0.03 -0.00 -0.06 -0.04 1.21 1.14 2qpqA1 ILE 13 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.79 2qpqA1 ILE 13 HD13 0.03 0.00 -0.22 -0.04 0.88 0.65 2qpqA1 VAL 14 H 0.04 0.91 0.45 -0.55 8.24 9.09 2qpqA1 VAL 14 HA 0.08 0.12 0.91 -0.75 4.13 4.48 2qpqA1 VAL 14 HB 0.06 0.01 0.07 -0.04 2.12 2.22 2qpqA1 VAL 14 HG13 0.12 -0.11 -0.16 -0.04 0.97 0.78 2qpqA1 VAL 14 HG23 0.05 0.04 -0.13 -0.04 0.95 0.87 2qpqA1 THR 15 H 0.15 0.41 0.24 -0.55 8.28 8.53 2qpqA1 THR 15 HA -0.00 0.15 0.25 -0.75 4.39 4.03 2qpqA1 THR 15 HB 0.06 -0.03 0.14 -0.04 4.32 4.45 2qpqA1 THR 15 HG23 0.09 0.05 0.01 -0.04 1.22 1.33 2qpqA1 PHE 16 H 0.21 0.08 -0.31 -0.55 8.34 7.76 2qpqA1 PHE 16 HA 0.05 0.23 0.79 -0.75 4.62 4.94 2qpqA1 PHE 16 HB2 0.06 -0.16 -0.05 -0.04 3.15 2.95 2qpqA1 PHE 16 HB3 0.05 0.06 0.03 -0.04 3.06 3.16 2qpqA1 PHE 16 HD2 0.05 -0.06 -0.15 -0.04 7.28 7.08 2qpqA1 PHE 16 HE2 0.05 0.01 -0.04 -0.04 7.38 7.36 2qpqA1 PHE 16 HZ 0.04 0.05 -0.02 -0.04 7.32 7.35 2qpqA1 PRO 17 HA 0.06 0.17 0.51 -0.51 4.44 4.67 2qpqA1 PRO 17 HB2 0.06 0.18 0.06 -0.04 2.28 2.54 2qpqA1 PRO 17 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 2qpqA1 PRO 17 HG2 0.11 0.06 0.03 -0.04 2.03 2.19 2qpqA1 PRO 17 HG3 0.06 0.05 0.05 -0.04 2.03 2.16 2qpqA1 PRO 17 HD2 0.32 -0.01 0.15 -0.04 3.68 4.09 2qpqA1 PRO 17 HD3 0.05 0.16 0.19 -0.04 3.65 4.01 2qpqA1 PRO 18 HA 0.05 -0.05 0.53 -0.51 4.44 4.46 2qpqA1 PRO 18 HB2 0.04 0.05 0.04 -0.04 2.28 2.37 2qpqA1 PRO 18 HB3 0.03 0.05 0.09 -0.04 2.02 2.15 2qpqA1 PRO 18 HG2 0.03 0.09 0.09 -0.04 2.03 2.20 2qpqA1 PRO 18 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 2qpqA1 PRO 18 HD2 0.04 0.13 0.20 -0.04 3.68 4.01 2qpqA1 PRO 18 HD3 0.04 0.11 0.21 -0.04 3.65 3.97 2qpqA1 GLY 19 H 0.05 0.14 0.15 -0.55 8.43 8.22 2qpqA1 GLY 19 HA2 0.05 0.06 0.30 -0.51 4.01 3.91 2qpqA1 GLY 19 HA3 0.06 0.20 0.68 -0.51 4.01 4.43 2qpqA1 GLY 20 H 0.08 0.24 -0.09 -0.55 8.43 8.12 2qpqA1 GLY 20 HA2 0.07 0.24 0.89 -0.51 4.01 4.70 2qpqA1 GLY 20 HA3 0.08 -0.00 0.31 -0.51 4.01 3.88 2qpqA1 GLY 21 H 0.10 0.14 0.14 -0.55 8.43 8.27 2qpqA1 GLY 21 HA2 0.04 0.17 0.30 -0.51 4.01 4.01 2qpqA1 GLY 21 HA3 0.14 0.10 0.27 -0.51 4.01 4.00 2qpqA1 THR 22 H 0.09 0.05 -0.17 -0.55 8.28 7.70 2qpqA1 THR 22 HA 0.13 0.14 0.32 -0.75 4.39 4.22 2qpqA1 THR 22 HB 0.15 -0.01 -0.04 -0.04 4.32 4.38 2qpqA1 THR 22 HG23 0.18 0.04 -0.25 -0.04 1.22 1.14 2qpqA1 ASP 23 H 0.09 0.09 -0.32 -0.55 8.40 7.72 2qpqA1 ASP 23 HA 0.06 0.08 0.30 -0.75 4.63 4.31 2qpqA1 ASP 23 HB2 0.09 0.15 -0.26 -0.04 2.71 2.65 2qpqA1 ASP 23 HB3 0.07 -0.03 0.01 -0.04 2.70 2.71 2qpqA1 MET 24 H 0.01 0.32 -0.30 -0.55 8.47 7.95 2qpqA1 MET 24 HA -0.01 0.05 0.30 -0.75 4.52 4.11 2qpqA1 MET 24 HB2 0.00 0.03 0.00 -0.04 2.15 2.14 2qpqA1 MET 24 HB3 -0.07 0.03 0.11 -0.04 2.03 2.06 2qpqA1 MET 24 HG2 -0.03 -0.01 -0.05 -0.04 2.63 2.51 2qpqA1 MET 24 HG3 -0.02 0.02 -0.08 -0.04 2.56 2.44 2qpqA1 MET 24 HE3 -0.38 -0.00 -0.07 -0.04 2.10 1.61 2qpqA1 LEU 25 H -0.10 0.58 -0.13 -0.55 8.37 8.17 2qpqA1 LEU 25 HA -0.10 0.06 0.47 -0.75 4.35 4.02 2qpqA1 LEU 25 HB2 -0.09 0.05 0.07 -0.04 1.64 1.63 2qpqA1 LEU 25 HB3 -0.10 -0.01 -0.07 -0.04 1.64 1.41 2qpqA1 LEU 25 HG -0.43 0.03 0.01 -0.04 1.64 1.22 2qpqA1 LEU 25 HD13 -0.43 -0.03 -0.14 -0.04 0.93 0.29 2qpqA1 LEU 25 HD23 -0.33 0.01 -0.08 -0.04 0.89 0.45 2qpqA1 ALA 26 H 0.00 0.53 -0.15 -0.55 8.40 8.24 2qpqA1 ALA 26 HA 0.01 0.02 0.44 -0.75 4.34 4.06 2qpqA1 ALA 26 HB3 0.03 0.00 0.02 -0.04 1.41 1.42 2qpqA1 ARG 27 H -0.00 0.59 -0.21 -0.55 8.46 8.28 2qpqA1 ARG 27 HA -0.01 0.03 0.38 -0.75 4.34 3.98 2qpqA1 ARG 27 HB2 -0.01 0.08 0.12 -0.04 1.90 2.05 2qpqA1 ARG 27 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.75 2qpqA1 ARG 27 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.61 2qpqA1 ARG 27 HG3 0.01 0.07 0.03 -0.04 1.67 1.74 2qpqA1 ARG 27 HD2 0.01 -0.05 -0.08 -0.04 3.22 3.06 2qpqA1 ARG 27 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 2qpqA1 LEU 28 H -0.02 0.51 -0.17 -0.55 8.37 8.15 2qpqA1 LEU 28 HA -0.01 0.02 0.45 -0.75 4.35 4.06 2qpqA1 LEU 28 HB2 -0.00 0.04 0.09 -0.04 1.64 1.73 2qpqA1 LEU 28 HB3 -0.01 0.04 0.18 -0.04 1.64 1.81 2qpqA1 LEU 28 HG 0.13 0.01 -0.15 -0.04 1.64 1.59 2qpqA1 LEU 28 HD13 0.17 -0.02 -0.01 -0.04 0.93 1.04 2qpqA1 LEU 28 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 2qpqA1 ILE 29 H 0.01 0.69 -0.03 -0.55 8.25 8.38 2qpqA1 ILE 29 HA 0.08 0.00 0.46 -0.75 4.18 3.96 2qpqA1 ILE 29 HB 0.00 0.10 0.15 -0.04 1.89 2.10 2qpqA1 ILE 29 HG12 -0.03 -0.01 0.01 -0.04 1.49 1.42 2qpqA1 ILE 29 HG13 -0.02 0.02 0.04 -0.04 1.21 1.21 2qpqA1 ILE 29 HG23 -0.00 -0.02 -0.13 -0.04 0.93 0.74 2qpqA1 ILE 29 HD13 -0.03 -0.03 -0.14 -0.04 0.88 0.64 2qpqA1 GLY 30 H 0.00 0.63 -0.17 -0.55 8.43 8.34 2qpqA1 GLY 30 HA2 0.00 -0.03 0.26 -0.51 4.01 3.73 2qpqA1 GLY 30 HA3 -0.01 0.10 0.29 -0.51 4.01 3.89 2qpqA1 ASN 31 H -0.06 0.53 -0.16 -0.55 8.53 8.28 2qpqA1 ASN 31 HA -0.12 0.00 0.54 -0.75 4.76 4.43 2qpqA1 ASN 31 HB2 -0.17 0.05 0.17 -0.04 2.88 2.88 2qpqA1 ASN 31 HB3 -0.33 0.18 0.19 -0.04 2.79 2.79 2qpqA1 ASN 31 HD21 -0.19 -0.03 0.00 -0.04 7.03 6.77 2qpqA1 ASN 31 HD22 -0.15 -0.00 0.07 -0.04 7.74 7.61 2qpqA1 TYR 32 H -0.02 0.45 -0.04 -0.55 8.29 8.13 2qpqA1 TYR 32 HA -0.02 0.05 0.71 -0.75 4.56 4.55 2qpqA1 TYR 32 HB2 -0.03 0.09 0.14 -0.04 3.06 3.21 2qpqA1 TYR 32 HB3 -0.03 -0.05 0.09 -0.04 2.98 2.96 2qpqA1 TYR 32 HD2 -0.02 0.10 0.04 -0.04 7.15 7.22 2qpqA1 TYR 32 HE2 -0.02 -0.03 -0.01 -0.04 6.85 6.75 2qpqA1 LEU 33 H 0.06 0.60 -0.06 -0.55 8.37 8.42 2qpqA1 LEU 33 HA 0.03 -0.01 0.46 -0.75 4.35 4.08 2qpqA1 LEU 33 HB2 0.02 0.26 0.05 -0.04 1.64 1.94 2qpqA1 LEU 33 HB3 0.01 0.02 -0.07 -0.04 1.64 1.56 2qpqA1 LEU 33 HG 0.00 0.03 -0.09 -0.04 1.64 1.53 2qpqA1 LEU 33 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.71 2qpqA1 LEU 33 HD23 -0.00 -0.03 -0.13 -0.04 0.89 0.68 2qpqA1 THR 34 H -0.00 0.46 -0.10 -0.55 8.28 8.09 2qpqA1 THR 34 HA 0.01 0.30 0.50 -0.75 4.39 4.44 2qpqA1 THR 34 HB -0.03 0.11 0.18 -0.04 4.32 4.54 2qpqA1 THR 34 HG23 -0.01 -0.03 -0.21 -0.04 1.22 0.93 2qpqA1 GLU 35 H -0.00 0.20 -0.25 -0.55 8.60 8.01 2qpqA1 GLU 35 HA 0.01 -0.04 0.43 -0.75 4.29 3.94 2qpqA1 GLU 35 HB2 0.08 0.12 0.23 -0.04 2.09 2.48 2qpqA1 GLU 35 HB3 0.05 -0.08 0.04 -0.04 1.99 1.96 2qpqA1 GLU 35 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.29 2qpqA1 GLU 35 HG3 -0.05 0.33 0.20 -0.04 2.34 2.78 2qpqA1 SER 36 H 0.05 0.46 0.03 -0.55 8.46 8.45 2qpqA1 SER 36 HA 0.02 -0.01 0.57 -0.75 4.49 4.32 2qpqA1 SER 36 HB2 0.03 0.14 0.16 -0.04 3.95 4.24 2qpqA1 SER 36 HB3 0.01 -0.06 0.10 -0.04 3.93 3.94 2qpqA1 LEU 37 H 0.01 0.01 0.13 -0.55 8.37 7.97 2qpqA1 LEU 37 HA 0.01 -0.05 0.33 -0.75 4.35 3.89 2qpqA1 LEU 37 HB2 0.01 0.05 0.08 -0.04 1.64 1.74 2qpqA1 LEU 37 HB3 0.01 -0.05 0.13 -0.04 1.64 1.68 2qpqA1 LEU 37 HG 0.00 0.21 -0.34 -0.04 1.64 1.47 2qpqA1 LEU 37 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.81 2qpqA1 LEU 37 HD23 -0.00 -0.05 0.02 -0.04 0.89 0.82 2qpqA1 GLY 38 H 0.02 0.88 -0.35 -0.55 8.43 8.42 2qpqA1 GLY 38 HA2 0.01 0.06 0.23 -0.51 4.01 3.79 2qpqA1 GLY 38 HA3 0.02 -0.09 -0.08 -0.51 4.01 3.34 2qpqA1 GLN 39 H 0.02 0.38 -0.02 -0.55 8.47 8.30 2qpqA1 GLN 39 HA 0.02 0.05 0.60 -0.75 4.36 4.28 2qpqA1 GLN 39 HB2 0.06 0.03 -0.23 -0.04 2.15 1.97 2qpqA1 GLN 39 HB3 0.05 -0.12 -0.34 -0.04 2.02 1.56 2qpqA1 GLN 39 HG2 0.03 0.14 -0.56 -0.04 2.40 1.98 2qpqA1 GLN 39 HG3 0.07 0.02 -0.44 -0.04 2.39 1.99 2qpqA1 GLN 39 HE21 0.01 -0.07 -0.06 -0.04 6.97 6.81 2qpqA1 GLN 39 HE22 0.02 0.04 -0.10 -0.04 7.69 7.61 2qpqA1 THR 40 H 0.02 0.10 0.09 -0.55 8.28 7.94 2qpqA1 THR 40 HA 0.01 0.08 0.42 -0.75 4.39 4.14 2qpqA1 THR 40 HB 0.01 -0.04 0.12 -0.04 4.32 4.38 2qpqA1 THR 40 HG23 0.00 0.00 -0.20 -0.04 1.22 0.98 2qpqA1 ALA 41 H 0.01 0.25 0.16 -0.55 8.40 8.27 2qpqA1 ALA 41 HA 0.03 0.10 0.75 -0.75 4.34 4.47 2qpqA1 ALA 41 HB3 0.01 0.03 0.09 -0.04 1.41 1.49 2qpqA1 VAL 42 H 0.02 0.62 -0.03 -0.55 8.24 8.31 2qpqA1 VAL 42 HA 0.01 0.01 0.51 -0.75 4.13 3.90 2qpqA1 VAL 42 HB 0.02 0.05 0.17 -0.04 2.12 2.32 2qpqA1 VAL 42 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.73 2qpqA1 VAL 42 HG23 0.01 0.02 0.00 -0.04 0.95 0.94 2qpqA1 VAL 43 H 0.01 0.17 0.19 -0.55 8.24 8.06 2qpqA1 VAL 43 HA 0.02 0.26 0.92 -0.75 4.13 4.58 2qpqA1 VAL 43 HB 0.01 -0.02 0.11 -0.04 2.12 2.17 2qpqA1 VAL 43 HG13 0.02 -0.03 -0.22 -0.04 0.97 0.70 2qpqA1 VAL 43 HG23 0.01 0.06 -0.20 -0.04 0.95 0.78 2qpqA1 GLU 44 H 0.02 0.71 0.34 -0.55 8.60 9.13 2qpqA1 GLU 44 HA 0.02 0.12 0.80 -0.75 4.29 4.48 2qpqA1 GLU 44 HB2 0.02 0.03 0.02 -0.04 2.09 2.11 2qpqA1 GLU 44 HB3 0.02 0.06 -0.17 -0.04 1.99 1.85 2qpqA1 GLU 44 HG2 0.02 0.07 -0.14 -0.04 2.34 2.26 2qpqA1 GLU 44 HG3 0.02 -0.09 -0.08 -0.04 2.34 2.15 2qpqA1 ASN 45 H 0.02 0.18 0.16 -0.55 8.53 8.34 2qpqA1 ASN 45 HA 0.03 0.14 0.95 -0.75 4.76 5.13 2qpqA1 ASN 45 HB2 0.02 -0.01 0.14 -0.04 2.88 2.99 2qpqA1 ASN 45 HB3 0.03 0.03 -0.04 -0.04 2.79 2.77 2qpqA1 ASN 45 HD21 0.05 -0.11 -0.12 -0.04 7.03 6.81 2qpqA1 ASN 45 HD22 0.07 0.48 0.06 -0.04 7.74 8.30 2qpqA1 ARG 46 H 0.01 0.72 0.11 -0.55 8.46 8.75 2qpqA1 ARG 46 HA 0.00 0.15 0.60 -0.75 4.34 4.34 2qpqA1 ARG 46 HB2 0.01 -0.03 0.10 -0.04 1.90 1.94 2qpqA1 ARG 46 HB3 0.01 -0.04 0.01 -0.04 1.80 1.73 2qpqA1 ARG 46 HG2 0.02 -0.05 -0.67 -0.04 1.67 0.93 2qpqA1 ARG 46 HG3 0.02 0.03 -0.13 -0.04 1.67 1.55 2qpqA1 ARG 46 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 2qpqA1 ARG 46 HD3 0.01 0.14 0.01 -0.04 3.22 3.34 2qpqA1 PRO 47 HA -0.15 0.28 0.28 -0.51 4.44 4.33 2qpqA1 PRO 47 HB2 -0.13 -0.01 -0.01 -0.04 2.28 2.08 2qpqA1 PRO 47 HB3 -0.08 -0.08 -0.40 -0.04 2.02 1.41 2qpqA1 PRO 47 HG2 -0.03 0.04 -0.10 -0.04 2.03 1.90 2qpqA1 PRO 47 HG3 -0.01 0.03 -0.14 -0.04 2.03 1.87 2qpqA1 PRO 47 HD2 -0.01 0.11 -0.02 -0.04 3.68 3.71 2qpqA1 PRO 47 HD3 -0.00 0.16 -0.44 -0.04 3.65 3.32 2qpqA1 GLY 48 H -0.04 0.12 -0.31 -0.55 8.43 7.66 2qpqA1 GLY 48 HA2 -0.03 0.03 0.31 -0.51 4.01 3.80 2qpqA1 GLY 48 HA3 -0.02 0.10 0.27 -0.51 4.01 3.85 2qpqA1 ALA 49 H -0.00 0.17 0.20 -0.55 8.40 8.23 2qpqA1 ALA 49 HA 0.10 0.11 0.36 -0.75 4.34 4.15 2qpqA1 ALA 49 HB3 -0.05 0.04 0.01 -0.04 1.41 1.36 2qpqA1 SER 50 H -0.04 0.12 0.06 -0.55 8.46 8.05 2qpqA1 SER 50 HA -0.21 0.03 0.32 -0.75 4.49 3.87 2qpqA1 SER 50 HB2 0.21 0.14 -0.10 -0.04 3.95 4.16 2qpqA1 SER 50 HB3 0.19 -0.03 0.13 -0.04 3.93 4.19 2qpqA1 GLY 51 H -0.18 0.31 -0.61 -0.55 8.43 7.40 2qpqA1 GLY 51 HA2 -0.15 0.06 0.36 -0.51 4.01 3.77 2qpqA1 GLY 51 HA3 -0.08 0.08 0.74 -0.51 4.01 4.24 2qpqA1 ASN 52 H -0.13 0.58 -0.19 -0.55 8.53 8.24 2qpqA1 ASN 52 HA 0.15 0.02 0.33 -0.75 4.76 4.51 2qpqA1 ASN 52 HB2 -0.22 0.03 0.14 -0.04 2.88 2.79 2qpqA1 ASN 52 HB3 -0.07 -0.04 0.02 -0.04 2.79 2.66 2qpqA1 ASN 52 HD21 -2.19 -0.03 -0.03 -0.04 7.03 4.74 2qpqA1 ASN 52 HD22 -1.24 -0.06 0.02 -0.04 7.74 6.41 2qpqA1 VAL 53 H -0.03 0.49 -0.22 -0.55 8.24 7.94 2qpqA1 VAL 53 HA 0.04 0.09 0.32 -0.75 4.13 3.83 2qpqA1 VAL 53 HB -0.01 -0.04 -0.02 -0.04 2.12 2.01 2qpqA1 VAL 53 HG13 0.01 0.01 -0.15 -0.04 0.97 0.81 2qpqA1 VAL 53 HG23 -0.00 0.01 -0.12 -0.04 0.95 0.79 2qpqA1 GLY 54 H -0.00 0.22 -0.18 -0.55 8.43 7.93 2qpqA1 GLY 54 HA2 0.03 0.01 0.35 -0.51 4.01 3.88 2qpqA1 GLY 54 HA3 0.02 0.09 0.21 -0.51 4.01 3.81 2qpqA1 ALA 55 H 0.02 0.54 -0.24 -0.55 8.40 8.17 2qpqA1 ALA 55 HA -0.00 -0.01 0.35 -0.75 4.34 3.92 2qpqA1 ALA 55 HB3 -0.33 0.00 -0.01 -0.04 1.41 1.03 2qpqA1 ARG 56 H 0.12 0.65 -0.17 -0.55 8.46 8.51 2qpqA1 ARG 56 HA 0.16 0.01 0.23 -0.75 4.34 3.98 2qpqA1 ARG 56 HB2 0.32 0.04 0.09 -0.04 1.90 2.30 2qpqA1 ARG 56 HB3 0.12 0.04 0.09 -0.04 1.80 2.01 2qpqA1 ARG 56 HG2 0.11 -0.02 -0.08 -0.04 1.67 1.65 2qpqA1 ARG 56 HG3 0.24 0.09 -0.01 -0.04 1.67 1.95 2qpqA1 ARG 56 HD2 0.10 -0.04 -0.02 -0.04 3.22 3.22 2qpqA1 ARG 56 HD3 0.07 -0.03 -0.06 -0.04 3.22 3.16 2qpqA1 LEU 57 H 0.06 0.42 -0.30 -0.55 8.37 8.01 2qpqA1 LEU 57 HA 0.04 0.01 0.35 -0.75 4.35 3.99 2qpqA1 LEU 57 HB2 0.04 0.02 0.07 -0.04 1.64 1.72 2qpqA1 LEU 57 HB3 0.04 0.14 0.14 -0.04 1.64 1.92 2qpqA1 LEU 57 HG 0.03 0.01 -0.22 -0.04 1.64 1.41 2qpqA1 LEU 57 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2qpqA1 LEU 57 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.79 2qpqA1 VAL 58 H 0.07 0.52 -0.09 -0.55 8.24 8.18 2qpqA1 VAL 58 HA 0.04 0.00 0.46 -0.75 4.13 3.87 2qpqA1 VAL 58 HB 0.20 0.04 -0.03 -0.04 2.12 2.30 2qpqA1 VAL 58 HG13 0.08 -0.02 -0.32 -0.04 0.97 0.67 2qpqA1 VAL 58 HG23 0.06 0.01 -0.13 -0.04 0.95 0.85 2qpqA1 ALA 59 H 0.02 0.64 -0.13 -0.55 8.40 8.39 2qpqA1 ALA 59 HA -0.45 0.06 0.52 -0.75 4.34 3.71 2qpqA1 ALA 59 HB3 -0.28 -0.00 0.05 -0.04 1.41 1.14 2qpqA1 ASP 60 H -0.02 0.35 -0.57 -0.55 8.40 7.61 2qpqA1 ASP 60 HA -0.03 0.08 0.69 -0.75 4.63 4.62 2qpqA1 ASP 60 HB2 0.01 0.16 0.11 -0.04 2.71 2.95 2qpqA1 ASP 60 HB3 0.00 -0.11 0.09 -0.04 2.70 2.64 2qpqA1 ARG 61 H -0.02 0.40 -0.17 -0.55 8.46 8.12 2qpqA1 ARG 61 HA 0.01 0.04 0.74 -0.75 4.34 4.37 2qpqA1 ARG 61 HB2 0.01 0.15 0.14 -0.04 1.90 2.16 2qpqA1 ARG 61 HB3 0.03 -0.11 0.13 -0.04 1.80 1.80 2qpqA1 ARG 61 HG2 0.02 0.24 0.02 -0.04 1.67 1.90 2qpqA1 ARG 61 HG3 0.03 -0.08 -0.01 -0.04 1.67 1.57 2qpqA1 ARG 61 HD2 0.03 -0.05 0.02 -0.04 3.22 3.17 2qpqA1 ARG 61 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 2qpqA1 ALA 62 H 0.02 0.04 0.16 -0.55 8.40 8.07 2qpqA1 ALA 62 HA 0.00 0.15 0.40 -0.75 4.34 4.14 2qpqA1 ALA 62 HB3 0.03 -0.01 0.08 -0.04 1.41 1.48 2qpqA1 PRO 63 HA -0.00 0.14 0.65 -0.51 4.44 4.71 2qpqA1 PRO 63 HB2 -0.01 0.05 -0.25 -0.04 2.28 2.04 2qpqA1 PRO 63 HB3 -0.02 -0.03 -0.06 -0.04 2.02 1.87 2qpqA1 PRO 63 HG2 0.00 0.02 -0.01 -0.04 2.03 2.01 2qpqA1 PRO 63 HG3 -0.01 0.05 0.01 -0.04 2.03 2.04 2qpqA1 PRO 63 HD2 0.01 0.05 0.11 -0.04 3.68 3.81 2qpqA1 PRO 63 HD3 -0.01 0.22 0.16 -0.04 3.65 3.98 2qpqA1 ASP 64 H 0.04 0.34 -0.23 -0.55 8.40 8.00 2qpqA1 ASP 64 HA 0.03 0.24 0.77 -0.75 4.63 4.91 2qpqA1 ASP 64 HB2 0.21 0.04 0.10 -0.04 2.71 3.01 2qpqA1 ASP 64 HB3 0.09 0.03 -0.10 -0.04 2.70 2.68 2qpqA1 GLY 65 H -0.01 0.13 0.01 -0.55 8.43 8.01 2qpqA1 GLY 65 HA2 -0.08 0.05 0.27 -0.51 4.01 3.74 2qpqA1 GLY 65 HA3 -0.21 0.21 0.73 -0.51 4.01 4.24 2qpqA1 TYR 66 H 0.09 0.02 -0.16 -0.55 8.29 7.68 2qpqA1 TYR 66 HA 0.01 0.20 0.61 -0.75 4.56 4.62 2qpqA1 TYR 66 HB2 0.00 -0.06 0.01 -0.04 3.06 2.97 2qpqA1 TYR 66 HB3 0.00 0.11 0.10 -0.04 2.98 3.16 2qpqA1 TYR 66 HD2 0.00 0.06 -0.14 -0.04 7.15 7.03 2qpqA1 TYR 66 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 2qpqA1 SER 67 H 0.06 0.06 -0.11 -0.55 8.46 7.91 2qpqA1 SER 67 HA 0.06 0.29 1.02 -0.75 4.49 5.10 2qpqA1 SER 67 HB2 0.04 0.03 0.15 -0.04 3.95 4.13 2qpqA1 SER 67 HB3 0.04 0.04 0.04 -0.04 3.93 4.02 2qpqA1 LEU 68 H 0.04 0.67 0.39 -0.55 8.37 8.92 2qpqA1 LEU 68 HA 0.03 0.32 1.08 -0.75 4.35 5.03 2qpqA1 LEU 68 HB2 0.02 -0.07 -0.02 -0.04 1.64 1.54 2qpqA1 LEU 68 HB3 0.02 -0.03 0.02 -0.04 1.64 1.60 2qpqA1 LEU 68 HG 0.00 0.07 -0.28 -0.04 1.64 1.39 2qpqA1 LEU 68 HD13 0.00 0.01 -0.32 -0.04 0.93 0.58 2qpqA1 LEU 68 HD23 0.00 -0.02 -0.13 -0.04 0.89 0.70 2qpqA1 LEU 69 H 0.02 0.68 0.32 -0.55 8.37 8.85 2qpqA1 LEU 69 HA 0.03 0.26 1.03 -0.75 4.35 4.91 2qpqA1 LEU 69 HB2 0.05 0.06 -0.11 -0.04 1.64 1.60 2qpqA1 LEU 69 HB3 -0.07 -0.11 0.07 -0.04 1.64 1.49 2qpqA1 LEU 69 HG -0.01 0.01 -0.29 -0.04 1.64 1.30 2qpqA1 LEU 69 HD13 0.03 0.06 -0.22 -0.04 0.93 0.76 2qpqA1 LEU 69 HD23 -0.23 -0.01 -0.13 -0.04 0.89 0.48 2qpqA1 MET 70 H 0.05 0.75 0.25 -0.55 8.47 8.97 2qpqA1 MET 70 HA 0.07 0.24 1.00 -0.75 4.52 5.07 2qpqA1 MET 70 HB2 0.05 0.02 -0.02 -0.04 2.15 2.17 2qpqA1 MET 70 HB3 0.08 -0.15 0.14 -0.04 2.03 2.07 2qpqA1 MET 70 HG2 0.08 0.03 -0.06 -0.04 2.63 2.64 2qpqA1 MET 70 HG3 0.12 0.03 -0.14 -0.04 2.56 2.53 2qpqA1 MET 70 HE3 0.06 -0.01 -0.14 -0.04 2.10 1.97 2qpqA1 VAL 71 H 0.14 0.86 0.43 -0.55 8.24 9.13 2qpqA1 VAL 71 HA 0.19 0.09 0.94 -0.75 4.13 4.60 2qpqA1 VAL 71 HB 0.27 0.05 0.04 -0.04 2.12 2.43 2qpqA1 VAL 71 HG13 -0.24 0.03 -0.25 -0.04 0.97 0.47 2qpqA1 VAL 71 HG23 0.19 0.01 -0.23 -0.04 0.95 0.87 2qpqA1 ASN 72 H 0.14 0.13 0.21 -0.55 8.53 8.47 2qpqA1 ASN 72 HA -0.04 0.39 0.70 -0.75 4.76 5.06 2qpqA1 ASN 72 HB2 -0.55 0.02 0.29 -0.04 2.88 2.60 2qpqA1 ASN 72 HB3 -0.18 0.01 0.13 -0.04 2.79 2.71 2qpqA1 ASN 72 HD21 -1.41 0.07 -0.01 -0.04 7.03 5.64 2qpqA1 ASN 72 HD22 -0.26 -0.04 -0.04 -0.04 7.74 7.36 2qpqA1 SER 73 H -0.87 0.32 0.25 -0.55 8.46 7.61 2qpqA1 SER 73 HA -2.07 0.10 0.40 -0.75 4.49 2.17 2qpqA1 SER 73 HB2 -0.54 -0.06 0.16 -0.04 3.95 3.47 2qpqA1 SER 73 HB3 -0.38 0.11 0.04 -0.04 3.93 3.66 2qpqA1 SER 74 H -0.29 0.00 -0.28 -0.55 8.46 7.35 2qpqA1 SER 74 HA -0.08 0.11 0.44 -0.75 4.49 4.21 2qpqA1 SER 74 HB2 0.20 -0.06 0.04 -0.04 3.95 4.08 2qpqA1 SER 74 HB3 0.30 0.19 0.02 -0.04 3.93 4.40 2qpqA1 PHE 75 H 0.19 0.43 -0.15 -0.55 8.34 8.27 2qpqA1 PHE 75 HA 0.10 0.08 0.43 -0.75 4.62 4.47 2qpqA1 PHE 75 HB2 0.12 -0.09 0.10 -0.04 3.15 3.24 2qpqA1 PHE 75 HB3 0.31 0.03 0.02 -0.04 3.06 3.38 2qpqA1 PHE 75 HD2 0.04 -0.02 -0.20 -0.04 7.28 7.06 2qpqA1 PHE 75 HE2 -0.66 0.07 -0.10 -0.04 7.38 6.65 2qpqA1 PHE 75 HZ -0.66 0.10 -0.07 -0.04 7.32 6.65 2qpqA1 ALA 76 H 0.29 0.29 -0.20 -0.55 8.40 8.24 2qpqA1 ALA 76 HA 0.27 0.13 0.61 -0.75 4.34 4.59 2qpqA1 ALA 76 HB3 0.57 -0.02 -0.06 -0.04 1.41 1.87 2qpqA1 VAL 77 H 0.09 0.23 -0.20 -0.55 8.24 7.81 2qpqA1 VAL 77 HA 0.12 0.08 0.60 -0.75 4.13 4.18 2qpqA1 VAL 77 HB -0.05 0.10 0.15 -0.04 2.12 2.28 2qpqA1 VAL 77 HG13 -0.12 0.02 -0.09 -0.04 0.97 0.74 2qpqA1 VAL 77 HG23 -0.61 -0.02 -0.14 -0.04 0.95 0.14 2qpqA1 ASN 78 H 0.05 0.40 -0.12 -0.55 8.53 8.32 2qpqA1 ASN 78 HA 0.27 -0.04 0.19 -0.75 4.76 4.42 2qpqA1 ASN 78 HB2 -0.08 0.15 0.11 -0.04 2.88 3.02 2qpqA1 ASN 78 HB3 -0.06 -0.07 -0.05 -0.04 2.79 2.57 2qpqA1 ASN 78 HD21 0.07 0.28 0.01 -0.04 7.03 7.36 2qpqA1 ASN 78 HD22 -0.05 -0.07 -0.09 -0.04 7.74 7.49 2qpqA1 PRO 79 HA -0.00 0.04 0.48 -0.51 4.44 4.45 2qpqA1 PRO 79 HB2 0.04 0.08 0.01 -0.04 2.28 2.36 2qpqA1 PRO 79 HB3 0.00 -0.01 0.10 -0.04 2.02 2.06 2qpqA1 PRO 79 HG2 -0.01 0.02 0.04 -0.04 2.03 2.03 2qpqA1 PRO 79 HG3 -0.09 -0.03 0.04 -0.04 2.03 1.91 2qpqA1 PRO 79 HD2 0.06 0.30 -0.40 -0.04 3.68 3.60 2qpqA1 PRO 79 HD3 -0.09 0.27 -0.01 -0.04 3.65 3.78 2qpqA1 GLY 80 H 0.07 0.32 -0.29 -0.55 8.43 7.99 2qpqA1 GLY 80 HA2 0.03 0.08 0.44 -0.51 4.01 4.05 2qpqA1 GLY 80 HA3 0.04 -0.01 0.28 -0.51 4.01 3.81 2qpqA1 VAL 81 H 0.08 0.23 -0.25 -0.55 8.24 7.74 2qpqA1 VAL 81 HA -0.06 0.44 0.81 -0.75 4.13 4.56 2qpqA1 VAL 81 HB -0.18 -0.21 -0.03 -0.04 2.12 1.65 2qpqA1 VAL 81 HG13 -0.06 0.05 -0.18 -0.04 0.97 0.73 2qpqA1 VAL 81 HG23 -0.03 0.01 -0.18 -0.04 0.95 0.71 2qpqA1 PHE 82 H 0.19 0.50 0.01 -0.55 8.34 8.48 2qpqA1 PHE 82 HA -0.03 -0.03 0.96 -0.75 4.62 4.77 2qpqA1 PHE 82 HB2 -0.08 0.16 0.07 -0.04 3.15 3.26 2qpqA1 PHE 82 HB3 -0.07 -0.11 -0.10 -0.04 3.06 2.74 2qpqA1 PHE 82 HD2 -0.03 0.08 -0.02 -0.04 7.28 7.27 2qpqA1 PHE 82 HE2 -0.01 -0.03 -0.09 -0.04 7.38 7.22 2qpqA1 PHE 82 HZ -0.00 -0.10 -0.24 -0.04 7.32 6.94 2qpqA1 ARG 83 H 0.03 0.03 0.08 -0.55 8.46 8.05 2qpqA1 ARG 83 HA 0.01 0.18 0.35 -0.75 4.34 4.12 2qpqA1 ARG 83 HB2 0.02 -0.09 0.11 -0.04 1.90 1.89 2qpqA1 ARG 83 HB3 0.00 0.04 0.03 -0.04 1.80 1.84 2qpqA1 ARG 83 HG2 -0.02 0.10 -0.01 -0.04 1.67 1.70 2qpqA1 ARG 83 HG3 -0.04 -0.09 0.05 -0.04 1.67 1.56 2qpqA1 ARG 83 HD2 -0.01 -0.12 0.02 -0.04 3.22 3.06 2qpqA1 ARG 83 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 2qpqA1 ASN 84 H 0.06 -0.01 -0.24 -0.55 8.53 7.80 2qpqA1 ASN 84 HA -0.02 0.28 0.88 -0.75 4.76 5.15 2qpqA1 ASN 84 HB2 0.00 -0.07 0.09 -0.04 2.88 2.87 2qpqA1 ASN 84 HB3 -0.02 0.05 0.02 -0.04 2.79 2.80 2qpqA1 ASN 84 HD21 -0.00 -0.02 -0.09 -0.04 7.03 6.88 2qpqA1 ASN 84 HD22 -0.01 0.05 -0.03 -0.04 7.74 7.72 2qpqA1 LEU 85 H -0.07 0.28 -0.09 -0.55 8.37 7.93 2qpqA1 LEU 85 HA -0.32 0.02 0.44 -0.75 4.35 3.73 2qpqA1 LEU 85 HB2 -0.18 0.10 0.12 -0.04 1.64 1.63 2qpqA1 LEU 85 HB3 -0.34 0.09 0.10 -0.04 1.64 1.45 2qpqA1 LEU 85 HG -1.51 -0.04 -0.07 -0.04 1.64 -0.03 2qpqA1 LEU 85 HD13 -0.37 0.01 -0.08 -0.04 0.93 0.45 2qpqA1 LEU 85 HD23 -0.19 0.02 -0.03 -0.04 0.89 0.65 2qpqA1 PRO 86 HA -0.08 0.12 0.30 -0.51 4.44 4.27 2qpqA1 PRO 86 HB2 0.05 0.01 0.15 -0.04 2.28 2.45 2qpqA1 PRO 86 HB3 -0.04 0.03 0.10 -0.04 2.02 2.07 2qpqA1 PRO 86 HG2 0.11 0.03 -0.04 -0.04 2.03 2.09 2qpqA1 PRO 86 HG3 -0.03 -0.01 0.03 -0.04 2.03 1.97 2qpqA1 PRO 86 HD2 -0.87 0.05 0.11 -0.04 3.68 2.93 2qpqA1 PRO 86 HD3 -0.29 0.12 0.23 -0.04 3.65 3.68 2qpqA1 PHE 87 H -0.52 0.32 -0.58 -0.55 8.34 7.01 2qpqA1 PHE 87 HA 0.02 0.12 0.50 -0.75 4.62 4.51 2qpqA1 PHE 87 HB2 0.11 -0.03 -0.08 -0.04 3.15 3.11 2qpqA1 PHE 87 HB3 0.07 0.16 -0.12 -0.04 3.06 3.12 2qpqA1 PHE 87 HD2 0.17 0.01 -0.54 -0.04 7.28 6.88 2qpqA1 PHE 87 HE2 -0.13 0.06 -0.08 -0.04 7.38 7.19 2qpqA1 PHE 87 HZ -0.18 -0.02 -0.09 -0.04 7.32 6.99 2qpqA1 ASP 88 H 0.22 0.19 0.08 -0.55 8.40 8.34 2qpqA1 ASP 88 HA 0.12 0.26 0.81 -0.75 4.63 5.07 2qpqA1 ASP 88 HB2 0.07 0.12 0.08 -0.04 2.71 2.94 2qpqA1 ASP 88 HB3 0.10 -0.06 0.22 -0.04 2.70 2.92 2qpqA1 PRO 89 HA 0.62 0.09 0.12 -0.51 4.44 4.76 2qpqA1 PRO 89 HB2 -0.00 0.06 -0.03 -0.04 2.28 2.26 2qpqA1 PRO 89 HB3 0.07 0.04 0.01 -0.04 2.02 2.10 2qpqA1 PRO 89 HG2 0.10 -0.00 0.01 -0.04 2.03 2.09 2qpqA1 PRO 89 HG3 0.03 0.09 0.06 -0.04 2.03 2.17 2qpqA1 PRO 89 HD2 0.10 0.05 0.22 -0.04 3.68 4.01 2qpqA1 PRO 89 HD3 0.08 0.35 0.19 -0.04 3.65 4.23 2qpqA1 LYS 90 H 0.18 0.03 -0.27 -0.55 8.42 7.79 2qpqA1 LYS 90 HA 0.18 0.22 0.89 -0.75 4.32 4.85 2qpqA1 LYS 90 HB2 0.08 -0.05 0.10 -0.04 1.87 1.96 2qpqA1 LYS 90 HB3 0.07 0.04 0.03 -0.04 1.79 1.88 2qpqA1 LYS 90 HG2 0.10 0.04 -0.06 -0.04 1.46 1.50 2qpqA1 LYS 90 HG3 0.10 -0.03 -0.05 -0.04 1.46 1.44 2qpqA1 LYS 90 HD2 0.05 0.00 0.01 -0.04 1.69 1.71 2qpqA1 LYS 90 HD3 0.04 -0.01 0.01 -0.04 1.68 1.69 2qpqA1 LYS 90 HE2 0.05 0.01 0.07 -0.04 2.99 3.08 2qpqA1 LYS 90 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 2qpqA1 LYS 91 H 0.11 -0.00 -0.02 -0.55 8.42 7.95 2qpqA1 LYS 91 HA 0.04 0.15 0.27 -0.75 4.32 4.03 2qpqA1 LYS 91 HB2 0.04 -0.03 0.09 -0.04 1.87 1.93 2qpqA1 LYS 91 HB3 0.04 -0.03 0.10 -0.04 1.79 1.86 2qpqA1 LYS 91 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 2qpqA1 LYS 91 HG3 -0.01 0.02 -0.07 -0.04 1.46 1.37 2qpqA1 LYS 91 HD2 0.01 0.04 0.05 -0.04 1.69 1.75 2qpqA1 LYS 91 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 2qpqA1 LYS 91 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.93 2qpqA1 LYS 91 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2qpqA1 ASP 92 H 0.10 0.50 -0.11 -0.55 8.40 8.34 2qpqA1 ASP 92 HA -0.17 0.11 0.42 -0.75 4.63 4.23 2qpqA1 ASP 92 HB2 -0.17 0.15 0.05 -0.04 2.71 2.70 2qpqA1 ASP 92 HB3 -0.53 0.03 0.19 -0.04 2.70 2.35 2qpqA1 PHE 93 H 0.09 0.39 -0.49 -0.55 8.34 7.77 2qpqA1 PHE 93 HA -0.04 0.23 0.78 -0.75 4.62 4.84 2qpqA1 PHE 93 HB2 0.03 0.09 -0.12 -0.04 3.15 3.11 2qpqA1 PHE 93 HB3 -0.14 -0.08 -0.07 -0.04 3.06 2.72 2qpqA1 PHE 93 HD2 0.06 0.03 -0.22 -0.04 7.28 7.10 2qpqA1 PHE 93 HE2 -0.28 -0.04 -0.21 -0.04 7.38 6.80 2qpqA1 PHE 93 HZ -0.76 0.02 -0.27 -0.04 7.32 6.26 2qpqA1 ALA 94 H 0.05 0.60 0.12 -0.55 8.40 8.62 2qpqA1 ALA 94 HA -0.03 0.12 0.81 -0.75 4.34 4.48 2qpqA1 ALA 94 HB3 -0.02 0.05 -0.06 -0.04 1.41 1.34 2qpqA1 ALA 95 H -0.12 0.14 0.14 -0.55 8.40 8.02 2qpqA1 ALA 95 HA -0.17 0.07 0.48 -0.75 4.34 3.97 2qpqA1 ALA 95 HB3 -0.32 0.03 -0.07 -0.04 1.41 1.01 2qpqA1 VAL 96 H 0.13 0.53 0.35 -0.55 8.24 8.70 2qpqA1 VAL 96 HA 0.08 0.15 0.95 -0.75 4.13 4.55 2qpqA1 VAL 96 HB 0.08 0.02 0.08 -0.04 2.12 2.26 2qpqA1 VAL 96 HG13 0.08 0.03 -0.15 -0.04 0.97 0.89 2qpqA1 VAL 96 HG23 0.03 0.00 -0.19 -0.04 0.95 0.75 2qpqA1 ILE 97 H 0.22 0.30 0.26 -0.55 8.25 8.49 2qpqA1 ILE 97 HA 0.14 0.36 0.75 -0.75 4.18 4.68 2qpqA1 ILE 97 HB 0.19 0.11 -0.27 -0.04 1.89 1.88 2qpqA1 ILE 97 HG12 -0.11 -0.10 -0.52 -0.04 1.49 0.73 2qpqA1 ILE 97 HG13 0.12 0.13 -0.16 -0.04 1.21 1.27 2qpqA1 ILE 97 HG23 -0.04 -0.04 -0.10 -0.04 0.93 0.71 2qpqA1 ILE 97 HD13 -0.44 0.01 -0.13 -0.04 0.88 0.28 2qpqA1 ASN 98 H -0.35 0.59 0.17 -0.55 8.53 8.39 2qpqA1 ASN 98 HA -0.80 0.13 0.89 -0.75 4.76 4.23 2qpqA1 ASN 98 HB2 -1.96 0.01 0.01 -0.04 2.88 0.89 2qpqA1 ASN 98 HB3 -0.56 -0.09 0.16 -0.04 2.79 2.26 2qpqA1 ASN 98 HD21 -1.25 0.04 -0.17 -0.04 7.03 5.60 2qpqA1 ASN 98 HD22 -0.35 -0.03 -0.07 -0.04 7.74 7.24 2qpqA1 VAL 99 H -0.19 0.61 0.34 -0.55 8.24 8.45 2qpqA1 VAL 99 HA -0.11 0.36 0.64 -0.75 4.13 4.27 2qpqA1 VAL 99 HB -0.09 0.04 0.10 -0.04 2.12 2.13 2qpqA1 VAL 99 HG13 -0.10 0.01 -0.16 -0.04 0.97 0.67 2qpqA1 VAL 99 HG23 -0.07 0.02 -0.09 -0.04 0.95 0.77 2qpqA1 ALA 100 H -0.10 0.17 0.16 -0.55 8.40 8.08 2qpqA1 ALA 100 HA 0.06 0.28 0.74 -0.75 4.34 4.66 2qpqA1 ALA 100 HB3 -0.02 0.02 -0.15 -0.04 1.41 1.22 2qpqA1 TYR 101 H 0.31 0.78 0.32 -0.55 8.29 9.15 2qpqA1 TYR 101 HA 0.30 0.34 1.02 -0.75 4.56 5.47 2qpqA1 TYR 101 HB2 0.12 0.03 0.10 -0.04 3.06 3.26 2qpqA1 TYR 101 HB3 0.13 -0.08 -0.04 -0.04 2.98 2.95 2qpqA1 TYR 101 HD2 0.15 0.06 -0.30 -0.04 7.15 7.02 2qpqA1 TYR 101 HE2 0.19 0.02 -0.10 -0.04 6.85 6.91 2qpqA1 VAL 102 H 0.34 0.57 0.29 -0.55 8.24 8.89 2qpqA1 VAL 102 HA 0.05 0.26 0.43 -0.75 4.13 4.12 2qpqA1 VAL 102 HB -0.17 0.06 0.04 -0.04 2.12 2.00 2qpqA1 VAL 102 HG13 0.14 -0.03 0.01 -0.04 0.97 1.05 2qpqA1 VAL 102 HG23 -0.30 0.08 0.06 -0.04 0.95 0.75 2qpqA1 PRO 103 HA 0.07 0.06 0.73 -0.51 4.44 4.79 2qpqA1 PRO 103 HB2 0.05 0.11 0.17 -0.04 2.28 2.57 2qpqA1 PRO 103 HB3 0.05 -0.02 0.17 -0.04 2.02 2.17 2qpqA1 PRO 103 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 2qpqA1 PRO 103 HG3 0.02 0.07 0.12 -0.04 2.03 2.19 2qpqA1 PRO 103 HD2 -0.02 0.27 0.28 -0.04 3.68 4.16 2qpqA1 PRO 103 HD3 0.05 0.13 0.12 -0.04 3.65 3.91 2qpqA1 SER 104 H 0.06 0.20 0.26 -0.55 8.46 8.43 2qpqA1 SER 104 HA -0.00 0.13 1.01 -0.75 4.49 4.87 2qpqA1 SER 104 HB2 0.04 0.03 0.04 -0.04 3.95 4.02 2qpqA1 SER 104 HB3 -0.05 0.07 0.01 -0.04 3.93 3.91 2qpqA1 VAL 105 H -0.02 0.63 0.28 -0.55 8.24 8.58 2qpqA1 VAL 105 HA 0.13 0.28 0.98 -0.75 4.13 4.77 2qpqA1 VAL 105 HB 0.04 -0.06 -0.16 -0.04 2.12 1.90 2qpqA1 VAL 105 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.72 2qpqA1 VAL 105 HG23 0.06 0.07 -0.14 -0.04 0.95 0.91 2qpqA1 PHE 106 H 0.39 0.49 0.20 -0.55 8.34 8.87 2qpqA1 PHE 106 HA -0.02 0.24 0.90 -0.75 4.62 4.99 2qpqA1 PHE 106 HB2 -0.06 -0.11 0.18 -0.04 3.15 3.12 2qpqA1 PHE 106 HB3 -0.06 0.08 -0.02 -0.04 3.06 3.02 2qpqA1 PHE 106 HD2 -0.09 0.01 -0.17 -0.04 7.28 6.99 2qpqA1 PHE 106 HE2 -0.15 -0.00 -0.20 -0.04 7.38 6.99 2qpqA1 PHE 106 HZ -0.11 0.10 -0.29 -0.04 7.32 6.98 2qpqA1 VAL 107 H 0.02 0.66 0.33 -0.55 8.24 8.70 2qpqA1 VAL 107 HA 0.06 0.31 1.08 -0.75 4.13 4.83 2qpqA1 VAL 107 HB 0.02 0.10 -0.09 -0.04 2.12 2.11 2qpqA1 VAL 107 HG13 0.04 -0.03 -0.34 -0.04 0.97 0.60 2qpqA1 VAL 107 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.75 2qpqA1 VAL 108 H 0.06 0.69 0.35 -0.55 8.24 8.78 2qpqA1 VAL 108 HA 0.07 0.21 0.83 -0.75 4.13 4.49 2qpqA1 VAL 108 HB 0.13 0.08 0.20 -0.04 2.12 2.49 2qpqA1 VAL 108 HG13 0.19 -0.01 -0.09 -0.04 0.97 1.02 2qpqA1 VAL 108 HG23 0.09 0.07 -0.06 -0.04 0.95 1.02 2qpqA1 PRO 109 HA 0.00 0.11 0.54 -0.51 4.44 4.58 2qpqA1 PRO 109 HB2 0.01 0.04 -0.07 -0.04 2.28 2.21 2qpqA1 PRO 109 HB3 -0.00 0.12 0.14 -0.04 2.02 2.25 2qpqA1 PRO 109 HG2 0.02 -0.03 0.13 -0.04 2.03 2.10 2qpqA1 PRO 109 HG3 0.00 0.21 0.22 -0.04 2.03 2.43 2qpqA1 PRO 109 HD2 0.06 0.06 0.28 -0.04 3.68 4.04 2qpqA1 PRO 109 HD3 0.05 0.10 0.10 -0.04 3.65 3.85 2qpqA1 ALA 110 H 0.02 0.52 0.20 -0.55 8.40 8.59 2qpqA1 ALA 110 HA 0.02 -0.04 0.42 -0.75 4.34 3.98 2qpqA1 ALA 110 HB3 0.02 0.03 0.10 -0.04 1.41 1.51 2qpqA1 GLY 111 H 0.01 0.11 0.13 -0.55 8.43 8.13 2qpqA1 GLY 111 HA2 -0.00 -0.02 0.27 -0.51 4.01 3.76 2qpqA1 GLY 111 HA3 -0.00 0.05 0.34 -0.51 4.01 3.89 2qpqA1 SER 112 H 0.01 0.42 -0.27 -0.55 8.46 8.07 2qpqA1 SER 112 HA -0.04 0.02 0.46 -0.75 4.49 4.18 2qpqA1 SER 112 HB2 0.03 0.11 0.11 -0.04 3.95 4.17 2qpqA1 SER 112 HB3 0.05 0.07 0.04 -0.04 3.93 4.05 2qpqA1 LYS 113 H -0.18 0.13 0.16 -0.55 8.42 7.98 2qpqA1 LYS 113 HA -0.09 0.11 0.41 -0.75 4.32 4.00 2qpqA1 LYS 113 HB2 -0.17 -0.02 0.09 -0.04 1.87 1.72 2qpqA1 LYS 113 HB3 -0.16 0.03 0.12 -0.04 1.79 1.75 2qpqA1 LYS 113 HG2 -0.50 -0.01 0.09 -0.04 1.46 1.00 2qpqA1 LYS 113 HG3 -0.99 -0.00 -0.21 -0.04 1.46 0.22 2qpqA1 LYS 113 HD2 -0.24 -0.01 -0.03 -0.04 1.69 1.37 2qpqA1 LYS 113 HD3 -0.19 0.01 0.02 -0.04 1.68 1.48 2qpqA1 LYS 113 HE2 -0.31 0.02 0.01 -0.04 2.99 2.67 2qpqA1 LYS 113 HE3 -0.63 -0.01 -0.03 -0.04 2.99 2.28 2qpqA1 TYR 114 H -0.13 0.09 -0.41 -0.55 8.29 7.29 2qpqA1 TYR 114 HA 0.00 0.03 0.66 -0.75 4.56 4.50 2qpqA1 TYR 114 HB2 0.02 0.05 0.04 -0.04 3.06 3.13 2qpqA1 TYR 114 HB3 0.01 -0.00 -0.10 -0.04 2.98 2.85 2qpqA1 TYR 114 HD2 0.02 0.04 -0.14 -0.04 7.15 7.04 2qpqA1 TYR 114 HE2 0.03 0.04 -0.05 -0.04 6.85 6.83 2qpqA1 LYS 115 H 0.10 0.10 0.16 -0.55 8.42 8.22 2qpqA1 LYS 115 HA 0.05 0.20 0.55 -0.75 4.32 4.36 2qpqA1 LYS 115 HB2 0.03 -0.04 0.12 -0.04 1.87 1.94 2qpqA1 LYS 115 HB3 0.02 -0.02 -0.00 -0.04 1.79 1.75 2qpqA1 LYS 115 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.37 2qpqA1 LYS 115 HG3 0.02 0.00 -0.03 -0.04 1.46 1.41 2qpqA1 LYS 115 HD2 0.02 0.15 -0.45 -0.04 1.69 1.36 2qpqA1 LYS 115 HD3 0.01 0.13 -0.19 -0.04 1.68 1.58 2qpqA1 LYS 115 HE2 -0.00 -0.07 -0.05 -0.04 2.99 2.82 2qpqA1 LYS 115 HE3 0.00 -0.06 -0.08 -0.04 2.99 2.81 2qpqA1 THR 116 H 0.06 0.04 0.11 -0.55 8.28 7.94 2qpqA1 THR 116 HA -0.01 0.37 0.90 -0.75 4.39 4.90 2qpqA1 THR 116 HB -0.03 0.04 0.17 -0.04 4.32 4.46 2qpqA1 THR 116 HG23 0.00 0.05 -0.15 -0.04 1.22 1.07 2qpqA1 LEU 117 H -0.08 0.38 0.17 -0.55 8.37 8.29 2qpqA1 LEU 117 HA -0.16 0.06 0.49 -0.75 4.35 3.99 2qpqA1 LEU 117 HB2 -0.20 0.16 -0.02 -0.04 1.64 1.54 2qpqA1 LEU 117 HB3 -0.18 0.09 0.03 -0.04 1.64 1.54 2qpqA1 LEU 117 HG -0.31 -0.04 -0.05 -0.04 1.64 1.20 2qpqA1 LEU 117 HD13 -0.62 -0.02 -0.11 -0.04 0.93 0.14 2qpqA1 LEU 117 HD23 -0.45 0.03 -0.10 -0.04 0.89 0.33 2qpqA1 GLY 118 H -0.07 0.11 -0.16 -0.55 8.43 7.77 2qpqA1 GLY 118 HA2 -0.08 0.17 0.33 -0.51 4.01 3.93 2qpqA1 GLY 118 HA3 -0.05 0.08 0.26 -0.51 4.01 3.80 2qpqA1 GLU 119 H -0.01 0.06 -0.25 -0.55 8.60 7.86 2qpqA1 GLU 119 HA 0.04 0.09 0.50 -0.75 4.29 4.16 2qpqA1 GLU 119 HB2 0.10 -0.03 0.16 -0.04 2.09 2.27 2qpqA1 GLU 119 HB3 0.18 0.09 0.03 -0.04 1.99 2.24 2qpqA1 GLU 119 HG2 0.05 0.07 0.06 -0.04 2.34 2.47 2qpqA1 GLU 119 HG3 0.03 -0.05 0.04 -0.04 2.34 2.31 2qpqA1 LEU 120 H -0.09 0.29 -0.28 -0.55 8.37 7.75 2qpqA1 LEU 120 HA -0.57 0.04 0.40 -0.75 4.35 3.47 2qpqA1 LEU 120 HB2 -0.44 -0.01 0.02 -0.04 1.64 1.17 2qpqA1 LEU 120 HB3 -0.24 0.16 0.14 -0.04 1.64 1.66 2qpqA1 LEU 120 HG -0.22 0.03 -0.37 -0.04 1.64 1.03 2qpqA1 LEU 120 HD13 -0.61 -0.00 -0.08 -0.04 0.93 0.19 2qpqA1 LEU 120 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.59 2qpqA1 MET 121 H -0.13 0.53 -0.10 -0.55 8.47 8.23 2qpqA1 MET 121 HA -0.09 0.02 0.29 -0.75 4.52 3.99 2qpqA1 MET 121 HB2 -0.09 0.04 0.09 -0.04 2.15 2.15 2qpqA1 MET 121 HB3 -0.08 0.09 -0.06 -0.04 2.03 1.94 2qpqA1 MET 121 HG2 -0.15 -0.04 -0.09 -0.04 2.63 2.30 2qpqA1 MET 121 HG3 -0.19 0.05 -0.02 -0.04 2.56 2.36 2qpqA1 MET 121 HE3 -0.12 0.04 -0.16 -0.04 2.10 1.81 2qpqA1 ALA 122 H -0.03 0.51 -0.13 -0.55 8.40 8.20 2qpqA1 ALA 122 HA 0.01 0.04 0.50 -0.75 4.34 4.14 2qpqA1 ALA 122 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 2qpqA1 ALA 123 H 0.04 0.47 -0.23 -0.55 8.40 8.14 2qpqA1 ALA 123 HA 0.08 -0.03 0.33 -0.75 4.34 3.97 2qpqA1 ALA 123 HB3 0.19 0.01 0.11 -0.04 1.41 1.69 2qpqA1 ALA 124 H 0.00 0.35 -0.42 -0.55 8.40 7.79 2qpqA1 ALA 124 HA 0.08 0.14 0.71 -0.75 4.34 4.52 2qpqA1 ALA 124 HB3 0.02 -0.06 -0.05 -0.04 1.41 1.28 2qpqA1 LYS 125 H 0.04 0.34 -0.26 -0.55 8.42 7.99 2qpqA1 LYS 125 HA 0.05 0.10 0.43 -0.75 4.32 4.15 2qpqA1 LYS 125 HB2 0.04 0.13 0.23 -0.04 1.87 2.23 2qpqA1 LYS 125 HB3 0.05 -0.10 0.01 -0.04 1.79 1.72 2qpqA1 LYS 125 HG2 0.00 0.03 -0.02 -0.04 1.46 1.43 2qpqA1 LYS 125 HG3 0.02 -0.14 0.04 -0.04 1.46 1.34 2qpqA1 LYS 125 HD2 0.01 0.20 0.10 -0.04 1.69 1.95 2qpqA1 LYS 125 HD3 -0.01 0.01 0.02 -0.04 1.68 1.67 2qpqA1 LYS 125 HE2 0.02 -0.10 0.05 -0.04 2.99 2.92 2qpqA1 LYS 125 HE3 0.04 -0.12 0.02 -0.04 2.99 2.89 2qpqA1 GLN 126 H 0.08 0.04 -0.13 -0.55 8.47 7.91 2qpqA1 GLN 126 HA 0.05 0.08 0.59 -0.75 4.36 4.33 2qpqA1 GLN 126 HB2 0.03 0.01 0.05 -0.04 2.15 2.20 2qpqA1 GLN 126 HB3 -0.01 -0.08 0.09 -0.04 2.02 1.98 2qpqA1 GLN 126 HG2 0.03 0.02 -0.02 -0.04 2.40 2.39 2qpqA1 GLN 126 HG3 0.04 0.01 0.03 -0.04 2.39 2.42 2qpqA1 GLN 126 HE21 0.01 -0.05 0.01 -0.04 6.97 6.90 2qpqA1 GLN 126 HE22 0.02 0.03 0.01 -0.04 7.69 7.71 2qpqA1 THR 127 H -0.15 -0.09 0.16 -0.55 8.28 7.65 2qpqA1 THR 127 HA -1.08 0.10 0.02 -0.75 4.39 2.68 2qpqA1 THR 127 HB -0.20 -0.14 0.09 -0.04 4.32 4.02 2qpqA1 THR 127 HG23 -0.36 0.01 0.04 -0.04 1.22 0.87 2qpqA1 ASN 128 H -0.10 -0.03 0.16 -0.55 8.53 8.01 2qpqA1 ASN 128 HA -0.02 0.14 0.63 -0.75 4.76 4.76 2qpqA1 ASN 128 HB2 -0.02 -0.03 -0.01 -0.04 2.88 2.77 2qpqA1 ASN 128 HB3 -0.01 -0.02 0.09 -0.04 2.79 2.81 2qpqA1 ASN 128 HD21 -0.03 0.01 0.05 -0.04 7.03 7.02 2qpqA1 ASN 128 HD22 -0.04 -0.03 0.08 -0.04 7.74 7.71 2qpqA1 THR 129 H 0.01 0.02 -0.01 -0.55 8.28 7.75 2qpqA1 THR 129 HA 0.03 -0.07 0.33 -0.75 4.39 3.92 2qpqA1 THR 129 HB 0.06 -0.21 0.10 -0.04 4.32 4.23 2qpqA1 THR 129 HG23 0.03 0.08 0.07 -0.04 1.22 1.35 2qpqA1 GLN 130 H 0.06 0.14 0.06 -0.55 8.47 8.18 2qpqA1 GLN 130 HA 0.05 0.27 0.72 -0.75 4.36 4.64 2qpqA1 GLN 130 HB2 0.04 0.00 0.07 -0.04 2.15 2.23 2qpqA1 GLN 130 HB3 0.04 0.01 0.15 -0.04 2.02 2.17 2qpqA1 GLN 130 HG2 0.02 0.01 -0.04 -0.04 2.40 2.34 2qpqA1 GLN 130 HG3 0.02 0.13 -0.30 -0.04 2.39 2.20 2qpqA1 GLN 130 HE21 0.01 0.04 -0.06 -0.04 6.97 6.92 2qpqA1 GLN 130 HE22 0.01 0.05 -0.12 -0.04 7.69 7.59 2qpqA1 VAL 131 H 0.09 0.25 -0.07 -0.55 8.24 7.96 2qpqA1 VAL 131 HA 0.13 0.07 0.74 -0.75 4.13 4.31 2qpqA1 VAL 131 HB 0.09 0.02 0.05 -0.04 2.12 2.24 2qpqA1 VAL 131 HG13 0.04 0.00 -0.14 -0.04 0.97 0.84 2qpqA1 VAL 131 HG23 0.12 -0.01 -0.16 -0.04 0.95 0.85 2qpqA1 THR 132 H 0.11 0.16 0.21 -0.55 8.28 8.20 2qpqA1 THR 132 HA 0.09 0.26 0.84 -0.75 4.39 4.83 2qpqA1 THR 132 HB -0.00 0.01 0.00 -0.04 4.32 4.29 2qpqA1 THR 132 HG23 0.02 0.03 -0.10 -0.04 1.22 1.12 2qpqA1 TYR 133 H -0.04 0.62 0.19 -0.55 8.29 8.51 2qpqA1 TYR 133 HA 0.05 0.24 0.61 -0.75 4.56 4.71 2qpqA1 TYR 133 HB2 0.00 -0.06 -0.17 -0.04 3.06 2.79 2qpqA1 TYR 133 HB3 0.06 0.04 -0.26 -0.04 2.98 2.78 2qpqA1 TYR 133 HD2 0.04 0.08 -0.34 -0.04 7.15 6.89 2qpqA1 TYR 133 HE2 0.07 0.07 -0.25 -0.04 6.85 6.70 2qpqA1 GLY 134 H 0.10 0.75 0.39 -0.55 8.43 9.13 2qpqA1 GLY 134 HA2 0.12 0.44 0.83 -0.51 4.01 4.88 2qpqA1 GLY 134 HA3 0.11 -0.00 0.42 -0.51 4.01 4.03 2qpqA1 SER 135 H 0.19 0.39 0.35 -0.55 8.46 8.85 2qpqA1 SER 135 HA 0.10 0.37 0.46 -0.75 4.49 4.66 2qpqA1 SER 135 HB2 0.15 -0.20 0.02 -0.04 3.95 3.88 2qpqA1 SER 135 HB3 0.28 0.20 -0.14 -0.04 3.93 4.23 2qpqA1 CYS 136 H 0.07 0.14 0.18 -0.55 8.50 8.33 2qpqA1 CYS 136 HA 0.08 0.21 0.19 -0.75 4.58 4.29 2qpqA1 CYS 136 HB2 0.02 -0.06 0.14 -0.04 2.97 3.03 2qpqA1 CYS 136 HB3 0.04 -0.06 0.15 -0.04 2.97 3.06 2qpqA1 GLY 137 H 0.14 0.00 -0.33 -0.55 8.43 7.70 2qpqA1 GLY 137 HA2 0.08 0.18 0.36 -0.51 4.01 4.12 2qpqA1 GLY 137 HA3 0.11 0.18 0.78 -0.51 4.01 4.57 2qpqA1 ASN 138 H 0.07 0.22 0.11 -0.55 8.53 8.38 2qpqA1 ASN 138 HA 0.17 0.03 0.54 -0.75 4.76 4.75 2qpqA1 ASN 138 HB2 0.02 0.01 0.16 -0.04 2.88 3.02 2qpqA1 ASN 138 HB3 0.04 0.03 0.13 -0.04 2.79 2.95 2qpqA1 ASN 138 HD21 0.00 0.15 0.00 -0.04 7.03 7.14 2qpqA1 ASN 138 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.71 2qpqA1 GLY 139 H 0.84 0.15 0.17 -0.55 8.43 9.05 2qpqA1 GLY 139 HA2 -0.05 0.08 0.23 -0.51 4.01 3.76 2qpqA1 GLY 139 HA3 0.04 0.14 0.36 -0.51 4.01 4.04 2qpqA1 THR 140 H 0.13 0.38 -0.31 -0.55 8.28 7.92 2qpqA1 THR 140 HA 0.00 0.20 0.52 -0.75 4.39 4.35 2qpqA1 THR 140 HB -0.03 -0.10 0.10 -0.04 4.32 4.25 2qpqA1 THR 140 HG23 0.11 0.04 -0.26 -0.04 1.22 1.08 2qpqA1 PRO 141 HA -0.34 0.19 0.41 -0.51 4.44 4.20 2qpqA1 PRO 141 HB2 -0.16 -0.01 -0.02 -0.04 2.28 2.05 2qpqA1 PRO 141 HB3 -0.23 0.11 0.00 -0.04 2.02 1.86 2qpqA1 PRO 141 HG2 -0.29 -0.07 0.07 -0.04 2.03 1.70 2qpqA1 PRO 141 HG3 -0.33 0.12 -0.10 -0.04 2.03 1.69 2qpqA1 PRO 141 HD2 -0.16 0.03 0.20 -0.04 3.68 3.71 2qpqA1 PRO 141 HD3 -0.15 0.22 0.21 -0.04 3.65 3.88 2qpqA1 GLN 142 H -0.06 0.03 -0.32 -0.55 8.47 7.56 2qpqA1 GLN 142 HA -0.05 0.12 0.33 -0.75 4.36 3.99 2qpqA1 GLN 142 HB2 0.01 -0.18 0.14 -0.04 2.15 2.08 2qpqA1 GLN 142 HB3 -0.01 0.34 -0.01 -0.04 2.02 2.30 2qpqA1 GLN 142 HG2 -0.03 -0.06 -0.05 -0.04 2.40 2.22 2qpqA1 GLN 142 HG3 -0.05 0.08 -0.24 -0.04 2.39 2.14 2qpqA1 GLN 142 HE21 -0.08 0.01 -0.02 -0.04 6.97 6.83 2qpqA1 GLN 142 HE22 -0.04 0.08 -0.14 -0.04 7.69 7.55 2qpqA1 HIS 143 H 0.07 -0.01 -0.10 -0.55 8.41 7.83 2qpqA1 HIS 143 HA -0.10 0.10 0.44 -0.75 4.63 4.31 2qpqA1 HIS 143 HB2 -0.18 0.08 0.15 -0.04 3.26 3.27 2qpqA1 HIS 143 HB3 -0.15 0.10 0.16 -0.04 3.20 3.27 2qpqA1 HIS 143 HD2 -0.37 -0.03 -0.04 -0.04 6.97 6.48 2qpqA1 HIS 143 HE1 -0.04 0.12 -0.03 -0.04 7.75 7.75 2qpqA1 LEU 144 H -0.17 0.54 -0.27 -0.55 8.37 7.92 2qpqA1 LEU 144 HA -0.25 0.06 0.29 -0.75 4.35 3.70 2qpqA1 LEU 144 HB2 -0.32 -0.02 0.04 -0.04 1.64 1.30 2qpqA1 LEU 144 HB3 -0.24 0.02 -0.03 -0.04 1.64 1.35 2qpqA1 LEU 144 HG -0.35 0.07 -0.19 -0.04 1.64 1.13 2qpqA1 LEU 144 HD13 -0.47 0.01 -0.06 -0.04 0.93 0.37 2qpqA1 LEU 144 HD23 -0.42 -0.01 -0.13 -0.04 0.89 0.29 2qpqA1 ALA 145 H -0.06 0.46 -0.27 -0.55 8.40 7.99 2qpqA1 ALA 145 HA 0.07 0.03 0.42 -0.75 4.34 4.11 2qpqA1 ALA 145 HB3 0.09 0.01 0.07 -0.04 1.41 1.54 2qpqA1 GLY 146 H -0.03 0.42 -0.24 -0.55 8.43 8.04 2qpqA1 GLY 146 HA2 -0.10 0.02 0.28 -0.51 4.01 3.70 2qpqA1 GLY 146 HA3 -0.71 0.06 0.19 -0.51 4.01 3.04 2qpqA1 GLU 147 H 0.05 0.41 -0.09 -0.55 8.60 8.42 2qpqA1 GLU 147 HA 0.08 0.12 0.54 -0.75 4.29 4.27 2qpqA1 GLU 147 HB2 -0.08 -0.02 0.07 -0.04 2.09 2.03 2qpqA1 GLU 147 HB3 -0.01 0.04 -0.02 -0.04 1.99 1.96 2qpqA1 GLU 147 HG2 0.22 0.00 -0.04 -0.04 2.34 2.49 2qpqA1 GLU 147 HG3 -0.01 -0.02 -0.06 -0.04 2.34 2.21 2qpqA1 LEU 148 H 0.02 0.69 -0.17 -0.55 8.37 8.36 2qpqA1 LEU 148 HA 0.01 0.04 0.44 -0.75 4.35 4.09 2qpqA1 LEU 148 HB2 -0.06 0.02 0.07 -0.04 1.64 1.63 2qpqA1 LEU 148 HB3 -0.02 0.05 0.10 -0.04 1.64 1.73 2qpqA1 LEU 148 HG -0.21 -0.02 -0.19 -0.04 1.64 1.18 2qpqA1 LEU 148 HD13 -0.06 -0.00 0.02 -0.04 0.93 0.85 2qpqA1 LEU 148 HD23 -0.55 -0.03 -0.06 -0.04 0.89 0.21 2qpqA1 LEU 149 H 0.23 0.48 -0.24 -0.55 8.37 8.30 2qpqA1 LEU 149 HA 0.19 0.01 0.46 -0.75 4.35 4.25 2qpqA1 LEU 149 HB2 0.12 -0.01 0.05 -0.04 1.64 1.75 2qpqA1 LEU 149 HB3 0.05 0.13 0.06 -0.04 1.64 1.85 2qpqA1 LEU 149 HG -0.12 0.04 -0.26 -0.04 1.64 1.25 2qpqA1 LEU 149 HD13 -0.30 -0.02 -0.06 -0.04 0.93 0.52 2qpqA1 LEU 149 HD23 -0.43 -0.02 -0.12 -0.04 0.89 0.27 2qpqA1 ASN 150 H 0.02 0.50 -0.22 -0.55 8.53 8.29 2qpqA1 ASN 150 HA -0.06 -0.10 0.33 -0.75 4.76 4.18 2qpqA1 ASN 150 HB2 0.02 0.06 0.18 -0.04 2.88 3.11 2qpqA1 ASN 150 HB3 -0.03 0.13 -0.07 -0.04 2.79 2.78 2qpqA1 ASN 150 HD21 0.19 0.32 -0.02 -0.04 7.03 7.47 2qpqA1 ASN 150 HD22 0.13 -0.08 -0.02 -0.04 7.74 7.73 2qpqA1 VAL 151 H 0.01 0.54 -0.13 -0.55 8.24 8.11 2qpqA1 VAL 151 HA -0.01 0.07 0.45 -0.75 4.13 3.88 2qpqA1 VAL 151 HB 0.01 0.02 0.16 -0.04 2.12 2.28 2qpqA1 VAL 151 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 2qpqA1 VAL 151 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 2qpqA1 SER 152 H 0.04 0.57 -0.14 -0.55 8.46 8.38 2qpqA1 SER 152 HA 0.02 0.04 0.36 -0.75 4.49 4.16 2qpqA1 SER 152 HB2 0.14 -0.00 0.07 -0.04 3.95 4.12 2qpqA1 SER 152 HB3 0.08 -0.06 -0.02 -0.04 3.93 3.89 2qpqA1 ALA 153 H -0.01 0.71 -0.07 -0.55 8.40 8.49 2qpqA1 ALA 153 HA -0.03 0.11 0.71 -0.75 4.34 4.37 2qpqA1 ALA 153 HB3 -0.07 -0.03 0.01 -0.04 1.41 1.28 2qpqA1 LYS 154 H -0.04 0.14 -0.56 -0.55 8.42 7.41 2qpqA1 LYS 154 HA -0.10 0.15 0.36 -0.75 4.32 3.98 2qpqA1 LYS 154 HB2 -0.02 0.05 0.06 -0.04 1.87 1.92 2qpqA1 LYS 154 HB3 -0.02 -0.05 0.18 -0.04 1.79 1.86 2qpqA1 LYS 154 HG2 -0.01 0.03 0.04 -0.04 1.46 1.49 2qpqA1 LYS 154 HG3 -0.01 0.04 -0.21 -0.04 1.46 1.24 2qpqA1 LYS 154 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 2qpqA1 LYS 154 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 2qpqA1 LYS 154 HE2 -0.00 0.07 -0.12 -0.04 2.99 2.89 2qpqA1 LYS 154 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2qpqA1 THR 155 H -0.15 0.25 0.12 -0.55 8.28 7.95 2qpqA1 THR 155 HA -0.17 0.39 0.89 -0.75 4.39 4.75 2qpqA1 THR 155 HB -0.05 -0.09 -0.07 -0.04 4.32 4.07 2qpqA1 THR 155 HG23 -0.06 0.01 -0.28 -0.04 1.22 0.85 2qpqA1 HIS 156 H 0.03 0.51 0.09 -0.55 8.41 8.50 2qpqA1 HIS 156 HA 0.06 0.13 0.83 -0.75 4.63 4.89 2qpqA1 HIS 156 HB2 0.04 0.28 -0.01 -0.04 3.26 3.54 2qpqA1 HIS 156 HB3 0.04 0.03 0.13 -0.04 3.20 3.36 2qpqA1 HIS 156 HD2 0.03 -0.07 -0.10 -0.04 6.97 6.79 2qpqA1 HIS 156 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 2qpqA1 MET 157 H 0.07 0.02 -0.13 -0.55 8.47 7.87 2qpqA1 MET 157 HA 0.15 0.22 0.53 -0.75 4.52 4.67 2qpqA1 MET 157 HB2 0.15 -0.06 -0.12 -0.04 2.15 2.08 2qpqA1 MET 157 HB3 0.36 -0.03 -0.21 -0.04 2.03 2.12 2qpqA1 MET 157 HG2 0.05 0.03 -0.13 -0.04 2.63 2.54 2qpqA1 MET 157 HG3 0.01 -0.02 -0.09 -0.04 2.56 2.42 2qpqA1 MET 157 HE3 -0.19 -0.03 -0.12 -0.04 2.10 1.72 2qpqA1 VAL 158 H 0.17 0.70 0.37 -0.55 8.24 8.93 2qpqA1 VAL 158 HA 0.12 0.14 0.73 -0.75 4.13 4.36 2qpqA1 VAL 158 HB 0.04 -0.08 0.01 -0.04 2.12 2.05 2qpqA1 VAL 158 HG13 -0.03 -0.02 -0.19 -0.04 0.97 0.70 2qpqA1 VAL 158 HG23 0.07 0.05 -0.05 -0.04 0.95 0.98 2qpqA1 HIS 159 H 0.04 0.19 0.12 -0.55 8.41 8.22 2qpqA1 HIS 159 HA -1.23 0.14 0.44 -0.75 4.63 3.24 2qpqA1 HIS 159 HB2 -0.32 0.02 -0.00 -0.04 3.26 2.92 2qpqA1 HIS 159 HB3 -0.21 0.04 0.12 -0.04 3.20 3.10 2qpqA1 HIS 159 HD2 -0.72 0.15 -0.18 -0.04 6.97 6.18 2qpqA1 HIS 159 HE1 -0.56 -0.14 -0.21 -0.04 7.75 6.81 2qpqA1 VAL 160 H -0.54 0.73 0.29 -0.55 8.24 8.17 2qpqA1 VAL 160 HA -0.47 0.23 0.87 -0.75 4.13 4.02 2qpqA1 VAL 160 HB -0.13 -0.07 -0.01 -0.04 2.12 1.87 2qpqA1 VAL 160 HG13 -0.33 0.00 -0.09 -0.04 0.97 0.51 2qpqA1 VAL 160 HG23 -0.14 0.04 -0.17 -0.04 0.95 0.64 2qpqA1 PRO 161 HA -0.21 -0.07 0.59 -0.51 4.44 4.25 2qpqA1 PRO 161 HB2 -0.12 -0.03 -0.05 -0.04 2.28 2.04 2qpqA1 PRO 161 HB3 -0.17 -0.05 -0.05 -0.04 2.02 1.71 2qpqA1 PRO 161 HG2 -0.26 0.05 0.06 -0.04 2.03 1.84 2qpqA1 PRO 161 HG3 -0.23 0.07 0.05 -0.04 2.03 1.87 2qpqA1 PRO 161 HD2 -0.40 0.15 0.20 -0.04 3.68 3.59 2qpqA1 PRO 161 HD3 -0.66 0.23 0.00 -0.04 3.65 3.19 2qpqA1 TYR 162 H 0.14 0.27 0.21 -0.55 8.29 8.36 2qpqA1 TYR 162 HA -0.06 0.22 0.80 -0.75 4.56 4.77 2qpqA1 TYR 162 HB2 -0.03 0.17 0.09 -0.04 3.06 3.25 2qpqA1 TYR 162 HB3 -0.02 -0.07 -0.10 -0.04 2.98 2.74 2qpqA1 TYR 162 HD2 -0.06 -0.07 -0.11 -0.04 7.15 6.87 2qpqA1 TYR 162 HE2 -0.07 0.02 -0.06 -0.04 6.85 6.69 2qpqA1 LYS 163 H 0.10 0.19 0.05 -0.55 8.42 8.21 2qpqA1 LYS 163 HA 0.07 0.09 0.61 -0.75 4.32 4.33 2qpqA1 LYS 163 HB2 0.02 0.03 0.12 -0.04 1.87 2.00 2qpqA1 LYS 163 HB3 0.05 0.01 0.25 -0.04 1.79 2.06 2qpqA1 LYS 163 HG2 0.05 -0.02 0.06 -0.04 1.46 1.51 2qpqA1 LYS 163 HG3 0.04 -0.00 0.07 -0.04 1.46 1.52 2qpqA1 LYS 163 HD2 0.01 0.02 0.03 -0.04 1.69 1.72 2qpqA1 LYS 163 HD3 0.02 0.01 0.06 -0.04 1.68 1.74 2qpqA1 LYS 163 HE2 0.02 0.02 0.02 -0.04 2.99 3.02 2qpqA1 LYS 163 HE3 0.03 -0.00 0.03 -0.04 2.99 3.01 2qpqA1 GLY 164 H 0.10 0.63 0.08 -0.55 8.43 8.70 2qpqA1 GLY 164 HA2 0.09 0.05 0.49 -0.51 4.01 4.12 2qpqA1 GLY 164 HA3 0.08 0.12 0.69 -0.51 4.01 4.39 2qpqA1 CYS 165 H 0.04 0.14 0.21 -0.55 8.50 8.34 2qpqA1 CYS 165 HA -0.01 0.09 0.32 -0.75 4.58 4.23 2qpqA1 CYS 165 HB2 0.02 0.08 0.14 -0.04 2.97 3.17 2qpqA1 CYS 165 HB3 -0.00 0.07 0.08 -0.04 2.97 3.07 2qpqA1 GLY 166 H 0.03 0.07 -0.10 -0.55 8.43 7.88 2qpqA1 GLY 166 HA2 -0.01 0.09 0.38 -0.51 4.01 3.96 2qpqA1 GLY 166 HA3 0.02 0.11 0.27 -0.51 4.01 3.89 2qpqA1 PRO 167 HA -0.02 0.10 0.54 -0.51 4.44 4.55 2qpqA1 PRO 167 HB2 0.19 -0.04 -0.08 -0.04 2.28 2.31 2qpqA1 PRO 167 HB3 0.14 0.06 0.04 -0.04 2.02 2.21 2qpqA1 PRO 167 HG2 0.07 0.16 0.06 -0.04 2.03 2.27 2qpqA1 PRO 167 HG3 0.04 0.03 0.01 -0.04 2.03 2.08 2qpqA1 PRO 167 HD2 0.05 0.21 -0.38 -0.04 3.68 3.52 2qpqA1 PRO 167 HD3 0.03 0.01 0.05 -0.04 3.65 3.70 2qpqA1 ALA 168 H -0.14 0.30 -0.39 -0.55 8.40 7.63 2qpqA1 ALA 168 HA -1.53 0.07 0.33 -0.75 4.34 2.45 2qpqA1 ALA 168 HB3 -0.23 0.03 -0.11 -0.04 1.41 1.06 2qpqA1 LEU 169 H -0.19 0.62 -0.12 -0.55 8.37 8.13 2qpqA1 LEU 169 HA -0.23 -0.01 0.33 -0.75 4.35 3.69 2qpqA1 LEU 169 HB2 -0.19 0.13 0.13 -0.04 1.64 1.67 2qpqA1 LEU 169 HB3 -0.45 0.01 -0.08 -0.04 1.64 1.09 2qpqA1 LEU 169 HG -0.11 -0.08 -0.06 -0.04 1.64 1.35 2qpqA1 LEU 169 HD13 0.00 -0.03 -0.23 -0.04 0.93 0.63 2qpqA1 LEU 169 HD23 -0.16 -0.01 -0.13 -0.04 0.89 0.55 2qpqA1 ASN 170 H -0.18 0.49 -0.19 -0.55 8.53 8.11 2qpqA1 ASN 170 HA -0.16 0.03 0.47 -0.75 4.76 4.35 2qpqA1 ASN 170 HB2 -0.08 0.09 0.12 -0.04 2.88 2.98 2qpqA1 ASN 170 HB3 -0.05 -0.02 -0.03 -0.04 2.79 2.65 2qpqA1 ASN 170 HD21 -0.01 -0.04 -0.07 -0.04 7.03 6.86 2qpqA1 ASN 170 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.62 2qpqA1 ASP 171 H -0.24 0.45 -0.26 -0.55 8.40 7.80 2qpqA1 ASP 171 HA -0.05 0.07 0.47 -0.75 4.63 4.37 2qpqA1 ASP 171 HB2 -0.32 0.12 0.09 -0.04 2.71 2.55 2qpqA1 ASP 171 HB3 -0.02 -0.05 -0.16 -0.04 2.70 2.43 2qpqA1 VAL 172 H -0.19 0.42 -0.12 -0.55 8.24 7.79 2qpqA1 VAL 172 HA -0.05 0.32 0.74 -0.75 4.13 4.39 2qpqA1 VAL 172 HB -0.08 -0.07 -0.18 -0.04 2.12 1.74 2qpqA1 VAL 172 HG13 -0.13 0.01 -0.12 -0.04 0.97 0.69 2qpqA1 VAL 172 HG23 -0.01 0.05 -0.33 -0.04 0.95 0.61 2qpqA1 LEU 173 H -0.16 0.73 -0.04 -0.55 8.37 8.35 2qpqA1 LEU 173 HA -0.08 0.07 0.44 -0.75 4.35 4.03 2qpqA1 LEU 173 HB2 -0.17 0.06 0.15 -0.04 1.64 1.63 2qpqA1 LEU 173 HB3 -0.11 -0.04 -0.00 -0.04 1.64 1.45 2qpqA1 LEU 173 HG -0.37 0.01 -0.02 -0.04 1.64 1.22 2qpqA1 LEU 173 HD13 -0.74 -0.04 -0.16 -0.04 0.93 -0.05 2qpqA1 LEU 173 HD23 -0.13 0.00 -0.08 -0.04 0.89 0.63 2qpqA1 GLY 174 H -0.06 0.27 -0.39 -0.55 8.43 7.70 2qpqA1 GLY 174 HA2 -0.02 0.12 0.63 -0.51 4.01 4.23 2qpqA1 GLY 174 HA3 -0.03 -0.04 0.32 -0.51 4.01 3.75 2qpqA1 SER 175 H -0.03 0.44 -0.48 -0.55 8.46 7.85 2qpqA1 SER 175 HA -0.00 0.16 0.33 -0.75 4.49 4.22 2qpqA1 SER 175 HB2 -0.00 0.13 0.05 -0.04 3.95 4.09 2qpqA1 SER 175 HB3 -0.00 -0.09 0.17 -0.04 3.93 3.97 2qpqA1 GLN 176 H -0.01 0.23 -0.26 -0.55 8.47 7.88 2qpqA1 GLN 176 HA 0.01 0.08 0.48 -0.75 4.36 4.17 2qpqA1 GLN 176 HB2 0.03 -0.08 -0.03 -0.04 2.15 2.03 2qpqA1 GLN 176 HB3 0.02 -0.05 0.09 -0.04 2.02 2.04 2qpqA1 GLN 176 HG2 -0.01 0.02 0.00 -0.04 2.40 2.37 2qpqA1 GLN 176 HG3 0.01 -0.08 -0.00 -0.04 2.39 2.28 2qpqA1 GLN 176 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.91 2qpqA1 GLN 176 HE22 -0.01 -0.05 0.02 -0.04 7.69 7.61 2qpqA1 ILE 177 H 0.01 0.50 -0.16 -0.55 8.25 8.04 2qpqA1 ILE 177 HA 0.05 0.15 0.49 -0.75 4.18 4.12 2qpqA1 ILE 177 HB 0.11 0.02 -0.15 -0.04 1.89 1.83 2qpqA1 ILE 177 HG12 0.08 -0.02 -0.01 -0.04 1.49 1.50 2qpqA1 ILE 177 HG13 0.07 0.05 0.08 -0.04 1.21 1.37 2qpqA1 ILE 177 HG23 -0.02 -0.05 -0.31 -0.04 0.93 0.50 2qpqA1 ILE 177 HD13 0.12 -0.02 -0.14 -0.04 0.88 0.79 2qpqA1 GLY 178 H 0.08 0.16 0.11 -0.55 8.43 8.23 2qpqA1 GLY 178 HA2 0.07 0.15 0.47 -0.51 4.01 4.18 2qpqA1 GLY 178 HA3 0.13 0.00 0.36 -0.51 4.01 4.00 2qpqA1 LEU 179 H 0.08 0.12 -0.17 -0.55 8.37 7.86 2qpqA1 LEU 179 HA 0.09 0.38 0.90 -0.75 4.35 4.97 2qpqA1 LEU 179 HB2 0.13 0.11 -0.24 -0.04 1.64 1.60 2qpqA1 LEU 179 HB3 0.14 0.15 0.00 -0.04 1.64 1.90 2qpqA1 LEU 179 HG 0.13 -0.11 -0.26 -0.04 1.64 1.35 2qpqA1 LEU 179 HD13 0.15 0.03 -0.06 -0.04 0.93 1.00 2qpqA1 LEU 179 HD23 0.09 0.01 -0.19 -0.04 0.89 0.75 2qpqA1 ALA 180 H 0.03 0.66 0.35 -0.55 8.40 8.89 2qpqA1 ALA 180 HA 0.08 0.14 0.54 -0.75 4.34 4.35 2qpqA1 ALA 180 HB3 -0.07 -0.01 -0.17 -0.04 1.41 1.12 2qpqA1 VAL 181 H 0.03 0.76 0.20 -0.55 8.24 8.68 2qpqA1 VAL 181 HA -0.29 0.40 1.05 -0.75 4.13 4.54 2qpqA1 VAL 181 HB -0.11 -0.03 0.11 -0.04 2.12 2.06 2qpqA1 VAL 181 HG13 -0.32 -0.04 -0.13 -0.04 0.97 0.44 2qpqA1 VAL 181 HG23 -0.99 0.01 -0.19 -0.04 0.95 -0.25 2qpqA1 VAL 182 H -0.09 0.59 0.25 -0.55 8.24 8.44 2qpqA1 VAL 182 HA -0.03 0.01 0.83 -0.75 4.13 4.19 2qpqA1 VAL 182 HB -0.02 -0.14 0.11 -0.04 2.12 2.03 2qpqA1 VAL 182 HG13 -0.07 0.00 -0.39 -0.04 0.97 0.47 2qpqA1 VAL 182 HG23 -0.03 0.09 -0.20 -0.04 0.95 0.77 2qpqA1 THR 183 H -0.01 0.06 0.18 -0.55 8.28 7.96 2qpqA1 THR 183 HA -0.02 0.17 0.66 -0.75 4.39 4.45 2qpqA1 THR 183 HB -0.04 0.07 0.11 -0.04 4.32 4.42 2qpqA1 THR 183 HG23 0.00 -0.00 0.09 -0.04 1.22 1.27 2qpqA1 ALA 184 H -0.03 0.83 0.35 -0.55 8.40 9.00 2qpqA1 ALA 184 HA -0.01 0.06 0.45 -0.75 4.34 4.09 2qpqA1 ALA 184 HB3 -0.04 0.02 0.08 -0.04 1.41 1.42 2qpqA1 SER 185 H -0.17 0.01 -0.16 -0.55 8.46 7.60 2qpqA1 SER 185 HA -0.12 0.46 0.48 -0.75 4.49 4.56 2qpqA1 SER 185 HB2 -0.09 0.04 -0.03 -0.04 3.95 3.84 2qpqA1 SER 185 HB3 -0.67 0.07 -0.03 -0.04 3.93 3.26 2qpqA1 SER 186 H -0.01 -0.05 -0.18 -0.55 8.46 7.67 2qpqA1 SER 186 HA 0.08 0.12 0.55 -0.75 4.49 4.48 2qpqA1 SER 186 HB2 0.07 0.04 -0.01 -0.04 3.95 4.01 2qpqA1 SER 186 HB3 0.04 -0.13 0.10 -0.04 3.93 3.91 2qpqA1 ALA 187 H 0.04 0.29 -0.32 -0.55 8.40 7.86 2qpqA1 ALA 187 HA 0.24 0.07 0.23 -0.75 4.34 4.13 2qpqA1 ALA 187 HB3 0.05 -0.01 -0.07 -0.04 1.41 1.34 2qpqA1 ILE 188 H 0.02 0.49 -0.08 -0.55 8.25 8.13 2qpqA1 ILE 188 HA 0.02 -0.05 0.22 -0.75 4.18 3.61 2qpqA1 ILE 188 HB -0.02 0.17 0.12 -0.04 1.89 2.11 2qpqA1 ILE 188 HG12 -0.00 -0.04 -0.05 -0.04 1.49 1.35 2qpqA1 ILE 188 HG13 -0.01 0.04 0.05 -0.04 1.21 1.25 2qpqA1 ILE 188 HG23 -0.02 0.00 -0.11 -0.04 0.93 0.76 2qpqA1 ILE 188 HD13 -0.03 -0.00 -0.11 -0.04 0.88 0.69 2qpqA1 PRO 189 HA -0.14 0.06 0.39 -0.51 4.44 4.24 2qpqA1 PRO 189 HB2 -0.76 0.03 -0.05 -0.04 2.28 1.45 2qpqA1 PRO 189 HB3 -0.28 0.01 0.07 -0.04 2.02 1.79 2qpqA1 PRO 189 HG2 -0.21 0.05 0.03 -0.04 2.03 1.86 2qpqA1 PRO 189 HG3 -0.12 0.03 0.06 -0.04 2.03 1.95 2qpqA1 PRO 189 HD2 -0.02 0.16 -0.42 -0.04 3.68 3.36 2qpqA1 PRO 189 HD3 -0.05 0.19 0.08 -0.04 3.65 3.83 2qpqA1 PHE 190 H -0.05 0.35 -0.33 -0.55 8.34 7.76 2qpqA1 PHE 190 HA -0.00 0.06 0.51 -0.75 4.62 4.44 2qpqA1 PHE 190 HB2 -0.01 0.11 0.03 -0.04 3.15 3.24 2qpqA1 PHE 190 HB3 -0.01 -0.04 -0.06 -0.04 3.06 2.92 2qpqA1 PHE 190 HD2 -0.01 0.05 0.02 -0.04 7.28 7.30 2qpqA1 PHE 190 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.35 2qpqA1 PHE 190 HZ -0.00 -0.04 -0.03 -0.04 7.32 7.20 2qpqA1 ILE 191 H 0.10 0.48 -0.05 -0.55 8.25 8.23 2qpqA1 ILE 191 HA 0.07 0.24 0.47 -0.75 4.18 4.20 2qpqA1 ILE 191 HB 0.04 0.06 0.10 -0.04 1.89 2.05 2qpqA1 ILE 191 HG12 0.06 -0.02 -0.32 -0.04 1.49 1.17 2qpqA1 ILE 191 HG13 0.09 0.07 -0.16 -0.04 1.21 1.18 2qpqA1 ILE 191 HG23 0.03 0.00 -0.08 -0.04 0.93 0.83 2qpqA1 ILE 191 HD13 0.04 -0.03 -0.22 -0.04 0.88 0.63 2qpqA1 LYS 192 H -0.00 0.59 -0.01 -0.55 8.42 8.45 2qpqA1 LYS 192 HA 0.00 0.04 0.41 -0.75 4.32 4.02 2qpqA1 LYS 192 HB2 -0.04 0.07 0.10 -0.04 1.87 1.96 2qpqA1 LYS 192 HB3 -0.02 -0.04 0.03 -0.04 1.79 1.73 2qpqA1 LYS 192 HG2 -0.02 0.14 0.08 -0.04 1.46 1.62 2qpqA1 LYS 192 HG3 -0.03 -0.04 -0.01 -0.04 1.46 1.34 2qpqA1 LYS 192 HD2 -0.01 -0.03 0.05 -0.04 1.69 1.66 2qpqA1 LYS 192 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.64 2qpqA1 LYS 192 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.94 2qpqA1 LYS 192 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.92 2qpqA1 ALA 193 H -0.02 0.37 -0.23 -0.55 8.40 7.98 2qpqA1 ALA 193 HA -0.00 0.04 0.52 -0.75 4.34 4.14 2qpqA1 ALA 193 HB3 -0.00 -0.01 0.15 -0.04 1.41 1.51 2qpqA1 GLY 194 H 0.03 0.39 -0.66 -0.55 8.43 7.64 2qpqA1 GLY 194 HA2 0.03 0.13 0.35 -0.51 4.01 4.01 2qpqA1 GLY 194 HA3 0.02 -0.00 0.49 -0.51 4.01 4.01 2qpqA1 LYS 195 H 0.08 0.38 -0.12 -0.55 8.42 8.22 2qpqA1 LYS 195 HA 0.05 0.12 0.74 -0.75 4.32 4.48 2qpqA1 LYS 195 HB2 0.21 -0.04 0.08 -0.04 1.87 2.08 2qpqA1 LYS 195 HB3 0.09 -0.02 0.08 -0.04 1.79 1.90 2qpqA1 LYS 195 HG2 0.06 0.05 -0.04 -0.04 1.46 1.49 2qpqA1 LYS 195 HG3 0.09 0.03 -0.09 -0.04 1.46 1.46 2qpqA1 LYS 195 HD2 0.20 -0.05 0.00 -0.04 1.69 1.80 2qpqA1 LYS 195 HD3 0.14 -0.01 0.01 -0.04 1.68 1.77 2qpqA1 LYS 195 HE2 0.05 0.05 -0.00 -0.04 2.99 3.05 2qpqA1 LYS 195 HE3 0.07 -0.03 0.00 -0.04 2.99 2.99 2qpqA1 LEU 196 H 0.08 0.34 -0.09 -0.55 8.37 8.16 2qpqA1 LEU 196 HA 0.03 0.22 0.76 -0.75 4.35 4.60 2qpqA1 LEU 196 HB2 0.09 -0.11 -0.31 -0.04 1.64 1.26 2qpqA1 LEU 196 HB3 0.04 0.03 -0.16 -0.04 1.64 1.50 2qpqA1 LEU 196 HG 0.03 -0.05 -0.47 -0.04 1.64 1.11 2qpqA1 LEU 196 HD13 -0.02 -0.03 -0.17 -0.04 0.93 0.67 2qpqA1 LEU 196 HD23 -0.05 0.02 -0.30 -0.04 0.89 0.52 2qpqA1 GLN 197 H 0.04 0.73 0.15 -0.55 8.47 8.84 2qpqA1 GLN 197 HA 0.04 0.12 0.80 -0.75 4.36 4.57 2qpqA1 GLN 197 HB2 0.03 -0.01 -0.12 -0.04 2.15 2.01 2qpqA1 GLN 197 HB3 0.05 0.03 0.02 -0.04 2.02 2.07 2qpqA1 GLN 197 HG2 0.04 0.01 -0.28 -0.04 2.40 2.13 2qpqA1 GLN 197 HG3 0.03 -0.01 0.01 -0.04 2.39 2.38 2qpqA1 GLN 197 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.92 2qpqA1 GLN 197 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.62 2qpqA1 ALA 198 H 0.03 0.20 0.10 -0.55 8.40 8.19 2qpqA1 ALA 198 HA 0.06 0.21 0.99 -0.75 4.34 4.84 2qpqA1 ALA 198 HB3 0.04 -0.01 -0.03 -0.04 1.41 1.36 2qpqA1 LEU 199 H 0.08 0.74 0.30 -0.55 8.37 8.94 2qpqA1 LEU 199 HA 0.00 0.17 0.63 -0.75 4.35 4.41 2qpqA1 LEU 199 HB2 0.04 -0.01 0.00 -0.04 1.64 1.63 2qpqA1 LEU 199 HB3 -0.06 -0.16 -0.17 -0.04 1.64 1.21 2qpqA1 LEU 199 HG 0.07 0.06 -0.25 -0.04 1.64 1.49 2qpqA1 LEU 199 HD13 0.01 -0.01 -0.27 -0.04 0.93 0.62 2qpqA1 LEU 199 HD23 0.05 0.03 -0.57 -0.04 0.89 0.36 2qpqA1 ALA 200 H 0.06 0.24 0.17 -0.55 8.40 8.32 2qpqA1 ALA 200 HA -0.04 0.49 0.46 -0.75 4.34 4.49 2qpqA1 ALA 200 HB3 -0.24 -0.02 -0.23 -0.04 1.41 0.88 2qpqA1 VAL 201 H -0.00 0.61 0.23 -0.55 8.24 8.53 2qpqA1 VAL 201 HA 0.09 0.28 0.94 -0.75 4.13 4.69 2qpqA1 VAL 201 HB 0.04 -0.16 0.15 -0.04 2.12 2.11 2qpqA1 VAL 201 HG13 0.03 0.02 -0.06 -0.04 0.97 0.92 2qpqA1 VAL 201 HG23 0.02 0.04 -0.14 -0.04 0.95 0.83 2qpqA1 THR 202 H 0.12 0.43 0.24 -0.55 8.28 8.52 2qpqA1 THR 202 HA 0.22 0.15 0.48 -0.75 4.39 4.48 2qpqA1 THR 202 HB 0.37 -0.03 0.10 -0.04 4.32 4.72 2qpqA1 THR 202 HG23 0.33 0.04 -0.15 -0.04 1.22 1.41 2qpqA1 SER 203 H 0.08 0.05 -0.15 -0.55 8.46 7.89 2qpqA1 SER 203 HA 0.06 -0.00 0.60 -0.75 4.49 4.39 2qpqA1 SER 203 HB2 -0.00 -0.07 0.13 -0.04 3.95 3.97 2qpqA1 SER 203 HB3 0.03 -0.09 0.09 -0.04 3.93 3.91 2qpqA1 LYS 204 H 0.01 0.05 0.15 -0.55 8.42 8.07 2qpqA1 LYS 204 HA 0.04 0.16 0.49 -0.75 4.32 4.25 2qpqA1 LYS 204 HB2 -0.00 -0.06 0.15 -0.04 1.87 1.91 2qpqA1 LYS 204 HB3 -0.01 -0.00 0.03 -0.04 1.79 1.77 2qpqA1 LYS 204 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 2qpqA1 LYS 204 HG3 0.02 0.05 0.02 -0.04 1.46 1.51 2qpqA1 LYS 204 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 2qpqA1 LYS 204 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2qpqA1 LYS 204 HE2 -0.04 -0.07 0.02 -0.04 2.99 2.86 2qpqA1 LYS 204 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 2qpqA1 GLU 205 H -0.00 0.03 -0.06 -0.55 8.60 8.02 2qpqA1 GLU 205 HA 0.00 0.18 0.74 -0.75 4.29 4.45 2qpqA1 GLU 205 HB2 -0.01 -0.04 0.00 -0.04 2.09 2.01 2qpqA1 GLU 205 HB3 -0.00 0.08 0.09 -0.04 1.99 2.12 2qpqA1 GLU 205 HG2 -0.01 -0.13 -0.25 -0.04 2.34 1.91 2qpqA1 GLU 205 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 2qpqA1 ARG 206 H 0.00 0.00 0.05 -0.55 8.46 7.96 2qpqA1 ARG 206 HA 0.01 0.08 0.42 -0.75 4.34 4.09 2qpqA1 ARG 206 HB2 0.00 -0.08 -0.25 -0.04 1.90 1.53 2qpqA1 ARG 206 HB3 0.00 0.36 0.04 -0.04 1.80 2.16 2qpqA1 ARG 206 HG2 -0.00 0.00 0.16 -0.04 1.67 1.79 2qpqA1 ARG 206 HG3 -0.00 0.01 0.01 -0.04 1.67 1.65 2qpqA1 ARG 206 HD2 -0.01 0.02 0.05 -0.04 3.22 3.24 2qpqA1 ARG 206 HD3 -0.01 -0.10 0.03 -0.04 3.22 3.11 2qpqA1 SER 207 H 0.01 0.05 0.03 -0.55 8.46 8.00 2qpqA1 SER 207 HA 0.01 0.02 0.32 -0.75 4.49 4.08 2qpqA1 SER 207 HB2 0.01 0.00 0.16 -0.04 3.95 4.08 2qpqA1 SER 207 HB3 0.01 0.17 0.15 -0.04 3.93 4.21 2qpqA1 ALA 208 H 0.00 0.21 -0.17 -0.55 8.40 7.90 2qpqA1 ALA 208 HA 0.01 0.12 0.23 -0.75 4.34 3.94 2qpqA1 ALA 208 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2qpqA1 LEU 209 H 0.00 0.09 -0.10 -0.55 8.37 7.81 2qpqA1 LEU 209 HA 0.00 0.23 0.69 -0.75 4.35 4.51 2qpqA1 LEU 209 HB2 -0.01 -0.06 0.03 -0.04 1.64 1.56 2qpqA1 LEU 209 HB3 -0.01 0.03 0.08 -0.04 1.64 1.71 2qpqA1 LEU 209 HG 0.00 -0.08 -0.12 -0.04 1.64 1.41 2qpqA1 LEU 209 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.83 2qpqA1 LEU 209 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.86 2qpqA1 LEU 210 H 0.00 0.10 -0.72 -0.55 8.37 7.20 2qpqA1 LEU 210 HA 0.00 0.19 0.78 -0.75 4.35 4.57 2qpqA1 LEU 210 HB2 0.01 -0.03 0.12 -0.04 1.64 1.70 2qpqA1 LEU 210 HB3 0.01 -0.01 0.12 -0.04 1.64 1.71 2qpqA1 LEU 210 HG 0.00 -0.10 -0.46 -0.04 1.64 1.05 2qpqA1 LEU 210 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2qpqA1 LEU 210 HD23 0.01 0.05 -0.04 -0.04 0.89 0.87 2qpqA1 PRO 211 HA 0.00 0.11 0.32 -0.51 4.44 4.36 2qpqA1 PRO 211 HB2 0.00 0.02 -0.04 -0.04 2.28 2.22 2qpqA1 PRO 211 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 2qpqA1 PRO 211 HG2 0.00 0.01 -0.00 -0.04 2.03 1.99 2qpqA1 PRO 211 HG3 0.00 0.06 0.01 -0.04 2.03 2.06 2qpqA1 PRO 211 HD2 0.00 0.14 -0.07 -0.04 3.68 3.72 2qpqA1 PRO 211 HD3 0.00 0.19 -0.34 -0.04 3.65 3.47 2qpqA1 GLU 212 H 0.00 0.09 -0.27 -0.55 8.60 7.87 2qpqA1 GLU 212 HA -0.00 0.14 0.69 -0.75 4.29 4.37 2qpqA1 VAL 213 H 0.00 0.36 -0.41 -0.55 8.24 7.65 2qpqA1 VAL 213 HA -0.00 0.32 1.04 -0.75 4.13 4.73 2qpqA1 VAL 213 HB 0.01 0.07 -0.04 -0.04 2.12 2.12 2qpqA1 VAL 213 HG13 0.01 -0.05 0.03 -0.04 0.97 0.92 2qpqA1 VAL 213 HG23 0.01 -0.01 -0.42 -0.04 0.95 0.48 2qpqA1 PRO 214 HA -0.02 0.01 0.42 -0.51 4.44 4.34 2qpqA1 PRO 214 HB2 -0.05 0.12 -0.01 -0.04 2.28 2.31 2qpqA1 PRO 214 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 2qpqA1 PRO 214 HG2 -0.05 0.13 0.13 -0.04 2.03 2.20 2qpqA1 PRO 214 HG3 -0.03 -0.00 0.11 -0.04 2.03 2.06 2qpqA1 PRO 214 HD2 -0.02 0.14 0.19 -0.04 3.68 3.95 2qpqA1 PRO 214 HD3 -0.01 0.30 0.16 -0.04 3.65 4.05 2qpqA1 THR 215 H -0.02 0.06 0.11 -0.55 8.28 7.88 2qpqA1 THR 215 HA -0.02 0.17 0.72 -0.75 4.39 4.50 2qpqA1 THR 215 HB 0.01 0.17 0.08 -0.04 4.32 4.54 2qpqA1 THR 215 HG23 0.00 0.04 -0.37 -0.04 1.22 0.85 2qpqA1 VAL 216 H -0.12 0.51 0.19 -0.55 8.24 8.27 2qpqA1 VAL 216 HA -0.31 0.11 0.48 -0.75 4.13 3.66 2qpqA1 VAL 216 HB -0.70 0.01 0.01 -0.04 2.12 1.39 2qpqA1 VAL 216 HG13 -0.91 0.02 -0.19 -0.04 0.97 -0.15 2qpqA1 VAL 216 HG23 -0.54 0.03 -0.18 -0.04 0.95 0.22 2qpqA1 ALA 217 H -0.03 0.20 -0.11 -0.55 8.40 7.91 2qpqA1 ALA 217 HA -0.00 0.34 0.25 -0.75 4.34 4.17 2qpqA1 ALA 217 HB3 0.05 0.06 0.09 -0.04 1.41 1.56 2qpqA1 GLU 218 H -0.04 0.07 -0.37 -0.55 8.60 7.71 2qpqA1 GLU 218 HA -0.02 0.08 0.39 -0.75 4.29 3.99 2qpqA1 GLU 218 HB2 -0.02 0.02 0.15 -0.04 2.09 2.20 2qpqA1 GLU 218 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.97 2qpqA1 GLU 218 HG2 -0.04 0.06 0.05 -0.04 2.34 2.37 2qpqA1 GLU 218 HG3 -0.04 0.09 -0.10 -0.04 2.34 2.24 2qpqA1 GLN 219 H -0.09 0.38 -0.85 -0.55 8.47 7.37 2qpqA1 GLN 219 HA -0.06 0.20 1.04 -0.75 4.36 4.79 2qpqA1 GLN 219 HB2 -0.15 0.10 0.08 -0.04 2.15 2.13 2qpqA1 GLN 219 HB3 -0.11 -0.15 0.16 -0.04 2.02 1.88 2qpqA1 GLN 219 HG2 -0.07 0.01 -0.10 -0.04 2.40 2.20 2qpqA1 GLN 219 HG3 -0.09 0.15 -0.23 -0.04 2.39 2.18 2qpqA1 GLN 219 HE21 -0.08 -0.15 0.20 -0.04 6.97 6.90 2qpqA1 GLN 219 HE22 -0.07 -0.04 0.10 -0.04 7.69 7.63 2qpqA1 GLY 220 H -0.05 0.15 0.06 -0.55 8.43 8.04 2qpqA1 GLY 220 HA2 -0.05 0.20 0.11 -0.51 4.01 3.76 2qpqA1 GLY 220 HA3 -0.03 0.00 0.21 -0.51 4.01 3.68 2qpqA1 VAL 221 H -0.06 0.32 -0.09 -0.55 8.24 7.86 2qpqA1 VAL 221 HA -0.02 0.22 0.62 -0.75 4.13 4.19 2qpqA1 VAL 221 HB -0.11 -0.13 -0.09 -0.04 2.12 1.75 2qpqA1 VAL 221 HG13 0.08 0.02 -0.15 -0.04 0.97 0.87 2qpqA1 VAL 221 HG23 -0.15 0.03 -0.27 -0.04 0.95 0.53 2qpqA1 ALA 222 H 0.00 0.19 -0.16 -0.55 8.40 7.89 2qpqA1 ALA 222 HA 0.02 -0.00 0.35 -0.75 4.34 3.95 2qpqA1 ALA 222 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 2qpqA1 GLY 223 H 0.04 0.10 0.15 -0.55 8.43 8.16 2qpqA1 GLY 223 HA2 0.03 -0.03 0.32 -0.51 4.01 3.81 2qpqA1 GLY 223 HA3 0.03 0.14 0.48 -0.51 4.01 4.15 2qpqA1 TYR 224 H 0.15 0.34 -0.39 -0.55 8.29 7.85 2qpqA1 TYR 224 HA 0.01 0.07 0.44 -0.75 4.56 4.32 2qpqA1 TYR 224 HB2 -0.02 0.14 -0.05 -0.04 3.06 3.08 2qpqA1 TYR 224 HB3 -0.02 -0.11 0.03 -0.04 2.98 2.83 2qpqA1 TYR 224 HD2 -0.01 0.04 -0.36 -0.04 7.15 6.78 2qpqA1 TYR 224 HE2 0.04 -0.06 -0.15 -0.04 6.85 6.64 2qpqA1 GLU 225 H -0.22 0.34 0.23 -0.55 8.60 8.41 2qpqA1 GLU 225 HA 0.17 0.26 0.16 -0.75 4.29 4.13 2qpqA1 GLU 225 HB2 0.05 -0.20 0.08 -0.04 2.09 1.97 2qpqA1 GLU 225 HB3 0.06 0.13 0.03 -0.04 1.99 2.17 2qpqA1 GLU 225 HG2 0.01 0.11 -0.13 -0.04 2.34 2.29 2qpqA1 GLU 225 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 2qpqA1 LEU 226 H 0.10 0.67 0.03 -0.55 8.37 8.63 2qpqA1 LEU 226 HA 0.07 0.13 0.43 -0.75 4.35 4.23 2qpqA1 LEU 226 HB2 -0.11 0.20 -0.07 -0.04 1.64 1.62 2qpqA1 LEU 226 HB3 0.04 -0.07 0.08 -0.04 1.64 1.65 2qpqA1 LEU 226 HG -0.01 -0.13 -0.02 -0.04 1.64 1.44 2qpqA1 LEU 226 HD13 0.14 -0.00 -0.15 -0.04 0.93 0.88 2qpqA1 LEU 226 HD23 -0.08 0.00 -0.14 -0.04 0.89 0.63 2qpqA1 ASN 227 H 0.11 0.22 0.00 -0.55 8.53 8.31 2qpqA1 ASN 227 HA 0.11 0.05 0.70 -0.75 4.76 4.86 2qpqA1 ASN 227 HB2 0.04 -0.03 0.06 -0.04 2.88 2.91 2qpqA1 ASN 227 HB3 0.15 0.04 0.01 -0.04 2.79 2.95 2qpqA1 ASN 227 HD21 -0.08 0.06 -0.06 -0.04 7.03 6.91 2qpqA1 ASN 227 HD22 -0.22 0.01 -0.01 -0.04 7.74 7.47 2qpqA1 GLN 228 H 0.09 0.41 0.22 -0.55 8.47 8.65 2qpqA1 GLN 228 HA -0.24 0.06 0.70 -0.75 4.36 4.13 2qpqA1 GLN 228 HB2 -0.13 -0.01 0.11 -0.04 2.15 2.08 2qpqA1 GLN 228 HB3 -0.00 0.13 0.27 -0.04 2.02 2.38 2qpqA1 GLN 228 HG2 -0.67 0.12 -0.14 -0.04 2.40 1.68 2qpqA1 GLN 228 HG3 -0.50 -0.21 0.17 -0.04 2.39 1.81 2qpqA1 GLN 228 HE21 -0.07 -0.06 0.04 -0.04 6.97 6.84 2qpqA1 GLN 228 HE22 -0.00 0.05 -0.01 -0.04 7.69 7.69 2qpqA1 TRP 229 H -0.62 0.11 0.26 -0.55 7.97 7.18 2qpqA1 TRP 229 HA -0.24 0.36 0.91 -0.75 4.62 4.88 2qpqA1 TRP 229 HB2 -0.27 -0.03 -0.01 -0.04 3.23 2.88 2qpqA1 TRP 229 HB3 -0.39 0.05 0.00 -0.04 3.23 2.84 2qpqA1 TRP 229 HD1 0.24 0.07 -0.01 -0.04 7.22 7.48 2qpqA1 TRP 229 HE1 0.15 0.10 -0.05 -0.04 10.20 10.35 2qpqA1 TRP 229 HE3 0.15 0.02 -0.62 -0.04 7.59 7.10 2qpqA1 TRP 229 HZ2 0.17 0.11 -0.04 -0.04 7.44 7.64 2qpqA1 TRP 229 HZ3 0.10 0.01 -0.41 -0.04 7.13 6.79 2qpqA1 TRP 229 HH2 0.23 0.05 -0.15 -0.04 7.19 7.28 2qpqA1 HIS 230 H 0.12 0.28 0.24 -0.55 8.41 8.50 2qpqA1 HIS 230 HA 0.20 0.29 1.05 -0.75 4.63 5.42 2qpqA1 HIS 230 HB2 -0.01 -0.03 0.13 -0.04 3.26 3.31 2qpqA1 HIS 230 HB3 0.02 0.02 0.02 -0.04 3.20 3.22 2qpqA1 HIS 230 HD2 0.01 -0.10 -0.14 -0.04 6.97 6.70 2qpqA1 HIS 230 HE1 0.15 -0.01 -0.16 -0.04 7.75 7.68 2qpqA1 GLY 231 H 0.28 0.63 0.37 -0.55 8.43 9.16 2qpqA1 GLY 231 HA2 -0.03 0.07 0.74 -0.51 4.01 4.28 2qpqA1 GLY 231 HA3 -0.14 0.09 0.54 -0.51 4.01 4.00 2qpqA1 LEU 232 H 0.15 0.55 0.40 -0.55 8.37 8.93 2qpqA1 LEU 232 HA 0.07 0.37 1.09 -0.75 4.35 5.12 2qpqA1 LEU 232 HB2 0.05 -0.05 0.13 -0.04 1.64 1.72 2qpqA1 LEU 232 HB3 0.04 0.10 -0.02 -0.04 1.64 1.71 2qpqA1 LEU 232 HG 0.04 -0.12 -0.33 -0.04 1.64 1.18 2qpqA1 LEU 232 HD13 -0.00 0.02 -0.10 -0.04 0.93 0.80 2qpqA1 LEU 232 HD23 0.03 0.03 -0.20 -0.04 0.89 0.71 2qpqA1 LEU 233 H -0.01 0.62 0.40 -0.55 8.37 8.83 2qpqA1 LEU 233 HA -0.04 0.14 0.92 -0.75 4.35 4.61 2qpqA1 LEU 233 HB2 -0.12 -0.00 -0.05 -0.04 1.64 1.43 2qpqA1 LEU 233 HB3 -0.09 0.08 -0.02 -0.04 1.64 1.56 2qpqA1 LEU 233 HG -0.31 -0.04 -0.17 -0.04 1.64 1.08 2qpqA1 LEU 233 HD13 -1.16 0.01 -0.16 -0.04 0.93 -0.42 2qpqA1 LEU 233 HD23 -0.51 0.00 -0.31 -0.04 0.89 0.03 2qpqA1 VAL 234 H 0.02 0.64 0.33 -0.55 8.24 8.68 2qpqA1 VAL 234 HA 0.04 0.23 0.87 -0.75 4.13 4.51 2qpqA1 VAL 234 HB -0.00 0.02 0.14 -0.04 2.12 2.24 2qpqA1 VAL 234 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.80 2qpqA1 VAL 234 HG23 -0.00 0.02 -0.13 -0.04 0.95 0.80 2qpqA1 PRO 235 HA -0.17 0.25 0.60 -0.51 4.44 4.60 2qpqA1 PRO 235 HB2 -0.05 -0.21 -0.02 -0.04 2.28 1.96 2qpqA1 PRO 235 HB3 -0.09 0.24 0.09 -0.04 2.02 2.22 2qpqA1 PRO 235 HG2 -0.01 0.18 -0.18 -0.04 2.03 1.99 2qpqA1 PRO 235 HG3 -0.03 0.31 0.05 -0.04 2.03 2.33 2qpqA1 PRO 235 HD2 -0.00 -0.12 0.25 -0.04 3.68 3.77 2qpqA1 PRO 235 HD3 0.02 0.33 0.27 -0.04 3.65 4.22 2qpqA1 GLY 236 H -0.20 0.50 -0.22 -0.55 8.43 7.97 2qpqA1 GLY 236 HA2 -0.03 -0.01 -0.17 -0.51 4.01 3.29 2qpqA1 GLY 236 HA3 -0.08 0.30 0.18 -0.51 4.01 3.90 2qpqA1 ALA 237 H -0.05 0.09 -0.34 -0.55 8.40 7.55 2qpqA1 ALA 237 HA -0.02 0.12 0.47 -0.75 4.34 4.16 2qpqA1 ALA 237 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 2qpqA1 THR 238 H -0.03 0.52 -0.37 -0.55 8.28 7.85 2qpqA1 THR 238 HA -0.01 0.25 0.38 -0.75 4.39 4.25 2qpqA1 THR 238 HB -0.02 -0.02 -0.01 -0.04 4.32 4.23 2qpqA1 THR 238 HG23 -0.02 0.00 -0.24 -0.04 1.22 0.92 2qpqA1 PRO 239 HA -0.01 0.10 0.40 -0.51 4.44 4.42 2qpqA1 PRO 239 HB2 -0.01 -0.22 0.08 -0.04 2.28 2.09 2qpqA1 PRO 239 HB3 -0.01 0.01 0.17 -0.04 2.02 2.16 2qpqA1 PRO 239 HG2 -0.00 0.01 0.14 -0.04 2.03 2.14 2qpqA1 PRO 239 HG3 -0.01 0.12 0.18 -0.04 2.03 2.28 2qpqA1 PRO 239 HD2 -0.01 0.01 0.24 -0.04 3.68 3.88 2qpqA1 PRO 239 HD3 -0.01 0.34 0.36 -0.04 3.65 4.31 2qpqA1 MET 240 H -0.01 0.19 0.20 -0.55 8.47 8.30 2qpqA1 MET 240 HA -0.02 0.13 0.51 -0.75 4.52 4.39 2qpqA1 MET 240 HB2 -0.02 0.08 0.17 -0.04 2.15 2.34 2qpqA1 MET 240 HB3 -0.02 -0.01 0.13 -0.04 2.03 2.09 2qpqA1 MET 240 HG2 -0.03 0.02 0.03 -0.04 2.63 2.61 2qpqA1 MET 240 HG3 -0.02 -0.02 -0.09 -0.04 2.56 2.38 2qpqA1 MET 240 HE3 -0.03 0.01 0.01 -0.04 2.10 2.04 2qpqA1 ALA 241 H -0.01 0.11 -0.16 -0.55 8.40 7.80 2qpqA1 ALA 241 HA -0.01 0.06 0.38 -0.75 4.34 4.01 2qpqA1 ALA 241 HB3 -0.01 0.03 0.04 -0.04 1.41 1.44 2qpqA1 VAL 242 H -0.01 0.15 -0.33 -0.55 8.24 7.49 2qpqA1 VAL 242 HA -0.03 0.09 0.57 -0.75 4.13 4.00 2qpqA1 VAL 242 HB -0.02 0.17 -0.01 -0.04 2.12 2.21 2qpqA1 VAL 242 HG13 -0.07 -0.01 -0.29 -0.04 0.97 0.56 2qpqA1 VAL 242 HG23 -0.02 -0.00 0.00 -0.04 0.95 0.89 2qpqA1 ARG 243 H -0.01 0.55 -0.09 -0.55 8.46 8.36 2qpqA1 ARG 243 HA 0.01 0.00 0.40 -0.75 4.34 4.00 2qpqA1 ARG 243 HB2 -0.01 0.02 0.19 -0.04 1.90 2.06 2qpqA1 ARG 243 HB3 0.01 -0.00 0.09 -0.04 1.80 1.86 2qpqA1 ARG 243 HG2 -0.00 -0.04 -0.12 -0.04 1.67 1.47 2qpqA1 ARG 243 HG3 -0.01 0.07 -0.13 -0.04 1.67 1.56 2qpqA1 ARG 243 HD2 -0.02 0.15 -0.13 -0.04 3.22 3.19 2qpqA1 ARG 243 HD3 -0.02 -0.12 -0.14 -0.04 3.22 2.90 2qpqA1 GLN 244 H 0.01 0.61 -0.22 -0.55 8.47 8.33 2qpqA1 GLN 244 HA 0.08 -0.00 0.51 -0.75 4.36 4.19 2qpqA1 GLN 244 HB2 0.00 0.09 0.16 -0.04 2.15 2.36 2qpqA1 GLN 244 HB3 0.02 -0.03 0.04 -0.04 2.02 2.01 2qpqA1 GLN 244 HG2 -0.05 -0.05 0.07 -0.04 2.40 2.32 2qpqA1 GLN 244 HG3 -0.02 0.03 0.06 -0.04 2.39 2.41 2qpqA1 GLN 244 HE21 -0.04 -0.00 -0.00 -0.04 6.97 6.88 2qpqA1 GLN 244 HE22 -0.07 -0.06 0.03 -0.04 7.69 7.55 2qpqA1 LYS 245 H 0.01 0.48 -0.14 -0.55 8.42 8.21 2qpqA1 LYS 245 HA 0.02 -0.01 0.49 -0.75 4.32 4.06 2qpqA1 LYS 245 HB2 -0.02 0.10 0.27 -0.04 1.87 2.17 2qpqA1 LYS 245 HB3 -0.02 -0.00 0.05 -0.04 1.79 1.77 2qpqA1 LYS 245 HG2 0.00 -0.06 0.07 -0.04 1.46 1.43 2qpqA1 LYS 245 HG3 0.00 0.12 0.14 -0.04 1.46 1.68 2qpqA1 LYS 245 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 2qpqA1 LYS 245 HD3 -0.00 -0.06 0.00 -0.04 1.68 1.58 2qpqA1 LYS 245 HE2 -0.01 -0.12 -0.20 -0.04 2.99 2.61 2qpqA1 LYS 245 HE3 -0.02 0.09 -0.15 -0.04 2.99 2.87 2qpqA1 LEU 246 H -0.00 0.63 -0.08 -0.55 8.37 8.36 2qpqA1 LEU 246 HA -0.03 0.05 0.53 -0.75 4.35 4.14 2qpqA1 LEU 246 HB2 0.01 0.10 0.13 -0.04 1.64 1.83 2qpqA1 LEU 246 HB3 -0.01 -0.08 -0.06 -0.04 1.64 1.45 2qpqA1 LEU 246 HG -0.07 0.03 0.03 -0.04 1.64 1.60 2qpqA1 LEU 246 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 2qpqA1 LEU 246 HD23 -0.07 0.02 -0.01 -0.04 0.89 0.79 2qpqA1 TYR 247 H 0.12 0.77 -0.03 -0.55 8.29 8.61 2qpqA1 TYR 247 HA -0.02 -0.05 0.35 -0.75 4.56 4.09 2qpqA1 TYR 247 HB2 -0.01 0.13 0.17 -0.04 3.06 3.31 2qpqA1 TYR 247 HB3 -0.02 0.03 0.23 -0.04 2.98 3.18 2qpqA1 TYR 247 HD2 -0.02 0.15 -0.06 -0.04 7.15 7.17 2qpqA1 TYR 247 HE2 -0.03 0.02 -0.24 -0.04 6.85 6.56 2qpqA1 ASP 248 H 0.10 0.65 -0.23 -0.55 8.40 8.36 2qpqA1 ASP 248 HA 0.01 -0.04 0.26 -0.75 4.63 4.10 2qpqA1 ASP 248 HB2 0.03 0.15 0.21 -0.04 2.71 3.06 2qpqA1 ASP 248 HB3 0.02 -0.06 0.05 -0.04 2.70 2.68 2qpqA1 GLY 249 H -0.04 0.49 -0.15 -0.55 8.43 8.18 2qpqA1 GLY 249 HA2 -0.05 -0.01 0.33 -0.51 4.01 3.77 2qpqA1 GLY 249 HA3 -0.04 0.10 0.33 -0.51 4.01 3.89 2qpqA1 ILE 250 H -0.12 0.65 -0.08 -0.55 8.25 8.15 2qpqA1 ILE 250 HA -0.08 0.01 0.41 -0.75 4.18 3.77 2qpqA1 ILE 250 HB -0.17 0.09 0.05 -0.04 1.89 1.81 2qpqA1 ILE 250 HG12 -0.04 -0.06 -0.04 -0.04 1.49 1.30 2qpqA1 ILE 250 HG13 -0.06 0.07 0.02 -0.04 1.21 1.20 2qpqA1 ILE 250 HG23 -0.09 -0.03 -0.09 -0.04 0.93 0.67 2qpqA1 ILE 250 HD13 -0.03 -0.02 -0.15 -0.04 0.88 0.63 2qpqA1 ALA 251 H -0.39 0.71 -0.10 -0.55 8.40 8.08 2qpqA1 ALA 251 HA -0.26 -0.02 0.42 -0.75 4.34 3.73 2qpqA1 ALA 251 HB3 -0.54 0.02 0.08 -0.04 1.41 0.93 2qpqA1 LYS 252 H -0.13 0.54 -0.21 -0.55 8.42 8.06 2qpqA1 LYS 252 HA -0.07 -0.01 0.47 -0.75 4.32 3.95 2qpqA1 LYS 252 HB2 -0.06 0.21 0.20 -0.04 1.87 2.17 2qpqA1 LYS 252 HB3 -0.05 -0.06 0.00 -0.04 1.79 1.64 2qpqA1 LYS 252 HG2 -0.04 -0.07 0.04 -0.04 1.46 1.36 2qpqA1 LYS 252 HG3 -0.05 -0.01 0.04 -0.04 1.46 1.40 2qpqA1 LYS 252 HD2 -0.03 0.07 -0.08 -0.04 1.69 1.61 2qpqA1 LYS 252 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.58 2qpqA1 LYS 252 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2qpqA1 LYS 252 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2qpqA1 VAL 253 H -0.09 0.45 -0.11 -0.55 8.24 7.94 2qpqA1 VAL 253 HA -0.15 -0.01 0.53 -0.75 4.13 3.76 2qpqA1 VAL 253 HB -0.06 0.16 0.18 -0.04 2.12 2.36 2qpqA1 VAL 253 HG13 -0.04 -0.03 -0.12 -0.04 0.97 0.74 2qpqA1 VAL 253 HG23 0.02 0.05 -0.02 -0.04 0.95 0.96 2qpqA1 MET 254 H -0.11 0.55 -0.07 -0.55 8.47 8.28 2qpqA1 MET 254 HA -0.10 -0.03 0.37 -0.75 4.52 4.00 2qpqA1 MET 254 HB2 -0.10 0.08 0.17 -0.04 2.15 2.26 2qpqA1 MET 254 HB3 -0.07 -0.02 0.12 -0.04 2.03 2.01 2qpqA1 MET 254 HG2 -0.11 0.21 0.06 -0.04 2.63 2.75 2qpqA1 MET 254 HG3 -0.10 -0.04 0.04 -0.04 2.56 2.42 2qpqA1 MET 254 HE3 -0.05 0.01 -0.12 -0.04 2.10 1.90 2qpqA1 GLN 255 H -0.09 0.44 -0.35 -0.55 8.47 7.92 2qpqA1 GLN 255 HA -0.05 0.01 0.41 -0.75 4.36 3.97 2qpqA1 GLN 255 HB2 -0.07 0.16 0.13 -0.04 2.15 2.33 2qpqA1 GLN 255 HB3 -0.05 -0.11 0.06 -0.04 2.02 1.88 2qpqA1 GLN 255 HG2 -0.03 -0.09 0.01 -0.04 2.40 2.25 2qpqA1 GLN 255 HG3 -0.06 0.11 0.03 -0.04 2.39 2.43 2qpqA1 GLN 255 HE21 -0.01 -0.05 -0.09 -0.04 6.97 6.78 2qpqA1 GLN 255 HE22 -0.02 -0.02 -0.07 -0.04 7.69 7.54 2qpqA1 ARG 256 H -0.14 0.43 -0.41 -0.55 8.46 7.80 2qpqA1 ARG 256 HA -0.10 0.01 0.48 -0.75 4.34 3.97 2qpqA1 ARG 256 HB2 -0.27 0.04 0.17 -0.04 1.90 1.80 2qpqA1 ARG 256 HB3 -0.23 -0.21 0.12 -0.04 1.80 1.44 2qpqA1 ARG 256 HG2 -0.19 -0.04 0.10 -0.04 1.67 1.50 2qpqA1 ARG 256 HG3 -0.22 0.26 0.24 -0.04 1.67 1.91 2qpqA1 ARG 256 HD2 -0.46 0.01 0.08 -0.04 3.22 2.81 2qpqA1 ARG 256 HD3 -0.88 0.04 0.12 -0.04 3.22 2.46 2qpqA1 ASP 257 H -0.06 0.16 0.23 -0.55 8.40 8.18 2qpqA1 ASP 257 HA -0.04 0.14 0.51 -0.75 4.63 4.48 2qpqA1 ASP 257 HB2 -0.03 -0.06 0.15 -0.04 2.71 2.73 2qpqA1 ASP 257 HB3 -0.02 0.01 0.01 -0.04 2.70 2.65 2qpqA1 ASP 258 H -0.07 0.10 -0.09 -0.55 8.40 7.79 2qpqA1 ASP 258 HA -0.02 0.09 0.35 -0.75 4.63 4.30 2qpqA1 ASP 258 HB2 0.01 0.04 0.06 -0.04 2.71 2.78 2qpqA1 ASP 258 HB3 -0.01 0.02 0.09 -0.04 2.70 2.75 2qpqA1 VAL 259 H -0.13 0.09 -0.31 -0.55 8.24 7.34 2qpqA1 VAL 259 HA -0.04 -0.00 0.41 -0.75 4.13 3.75 2qpqA1 VAL 259 HB -0.15 0.23 0.10 -0.04 2.12 2.26 2qpqA1 VAL 259 HG13 -0.07 -0.02 -0.14 -0.04 0.97 0.70 2qpqA1 VAL 259 HG23 -0.29 -0.01 0.01 -0.04 0.95 0.62 2qpqA1 GLN 260 H -0.06 0.56 -0.15 -0.55 8.47 8.28 2qpqA1 GLN 260 HA -0.02 0.01 0.40 -0.75 4.36 4.00 2qpqA1 GLN 260 HB2 -0.02 0.05 0.16 -0.04 2.15 2.30 2qpqA1 GLN 260 HB3 -0.01 -0.09 0.01 -0.04 2.02 1.89 2qpqA1 GLN 260 HG2 -0.05 0.33 0.04 -0.04 2.40 2.68 2qpqA1 GLN 260 HG3 -0.02 -0.06 -0.01 -0.04 2.39 2.26 2qpqA1 GLN 260 HE21 -0.02 -0.17 -0.01 -0.04 6.97 6.73 2qpqA1 GLN 260 HE22 -0.04 0.99 0.13 -0.04 7.69 8.72 2qpqA1 LYS 261 H -0.02 0.53 -0.18 -0.55 8.42 8.20 2qpqA1 LYS 261 HA 0.01 0.02 0.40 -0.75 4.32 3.99 2qpqA1 LYS 261 HB2 -0.00 -0.00 0.10 -0.04 1.87 1.92 2qpqA1 LYS 261 HB3 -0.00 0.09 0.17 -0.04 1.79 2.01 2qpqA1 LYS 261 HG2 0.01 0.01 -0.33 -0.04 1.46 1.11 2qpqA1 LYS 261 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.39 2qpqA1 LYS 261 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 2qpqA1 LYS 261 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.62 2qpqA1 LYS 261 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2qpqA1 LYS 261 HE3 0.00 0.00 -0.05 -0.04 2.99 2.91 2qpqA1 LYS 262 H 0.00 0.53 -0.06 -0.55 8.42 8.33 2qpqA1 LYS 262 HA 0.02 0.01 0.38 -0.75 4.32 3.97 2qpqA1 LYS 262 HB2 0.02 0.07 0.14 -0.04 1.87 2.06 2qpqA1 LYS 262 HB3 0.00 0.11 0.13 -0.04 1.79 1.99 2qpqA1 LYS 262 HG2 0.02 -0.04 -0.20 -0.04 1.46 1.20 2qpqA1 LYS 262 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 2qpqA1 LYS 262 HD2 0.03 -0.00 -0.04 -0.04 1.69 1.64 2qpqA1 LYS 262 HD3 0.01 0.03 -0.05 -0.04 1.68 1.62 2qpqA1 LYS 262 HE2 -0.02 -0.03 -0.10 -0.04 2.99 2.80 2qpqA1 LYS 262 HE3 0.00 -0.02 -0.10 -0.04 2.99 2.83 2qpqA1 LEU 263 H 0.01 0.56 -0.18 -0.55 8.37 8.21 2qpqA1 LEU 263 HA 0.09 -0.04 0.48 -0.75 4.35 4.13 2qpqA1 LEU 263 HB2 0.01 0.19 0.15 -0.04 1.64 1.95 2qpqA1 LEU 263 HB3 0.08 -0.04 -0.11 -0.04 1.64 1.54 2qpqA1 LEU 263 HG -0.22 -0.12 -0.03 -0.04 1.64 1.22 2qpqA1 LEU 263 HD13 -0.11 0.03 -0.05 -0.04 0.93 0.76 2qpqA1 LEU 263 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.73 2qpqA1 ALA 264 H 0.04 0.64 -0.02 -0.55 8.40 8.51 2qpqA1 ALA 264 HA 0.06 0.15 0.48 -0.75 4.34 4.28 2qpqA1 ALA 264 HB3 0.03 0.00 0.14 -0.04 1.41 1.53 2qpqA1 ASP 265 H 0.03 0.65 -0.17 -0.55 8.40 8.36 2qpqA1 ASP 265 HA 0.01 -0.00 0.33 -0.75 4.63 4.22 2qpqA1 ASP 265 HB2 0.03 0.14 0.12 -0.04 2.71 2.96 2qpqA1 ASP 265 HB3 0.01 -0.06 -0.02 -0.04 2.70 2.59 2qpqA1 LEU 266 H 0.08 0.31 -0.37 -0.55 8.37 7.85 2qpqA1 LEU 266 HA 0.03 0.11 0.66 -0.75 4.35 4.40 2qpqA1 LEU 266 HB2 0.30 0.09 0.18 -0.04 1.64 2.16 2qpqA1 LEU 266 HB3 0.21 -0.16 0.09 -0.04 1.64 1.73 2qpqA1 LEU 266 HG 0.07 0.17 0.04 -0.04 1.64 1.89 2qpqA1 LEU 266 HD13 0.11 -0.05 -0.06 -0.04 0.93 0.90 2qpqA1 LEU 266 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 2qpqA1 GLY 267 H 0.03 0.51 -0.21 -0.55 8.43 8.22 2qpqA1 GLY 267 HA2 -0.02 -0.01 0.28 -0.51 4.01 3.75 2qpqA1 GLY 267 HA3 -0.09 0.06 0.72 -0.51 4.01 4.18 2qpqA1 TYR 268 H 0.12 0.35 -0.04 -0.55 8.29 8.16 2qpqA1 TYR 268 HA 0.04 0.12 0.83 -0.75 4.56 4.80 2qpqA1 TYR 268 HB2 -0.02 0.01 0.01 -0.04 3.06 3.02 2qpqA1 TYR 268 HB3 -0.01 0.02 -0.11 -0.04 2.98 2.84 2qpqA1 TYR 268 HD2 -0.07 0.12 -0.11 -0.04 7.15 7.05 2qpqA1 TYR 268 HE2 -0.24 -0.03 -0.10 -0.04 6.85 6.44 2qpqA1 SER 269 H 0.21 0.59 0.29 -0.55 8.46 9.00 2qpqA1 SER 269 HA 0.10 0.13 0.81 -0.75 4.49 4.79 2qpqA1 SER 269 HB2 0.10 -0.00 0.05 -0.04 3.95 4.06 2qpqA1 SER 269 HB3 0.23 -0.15 0.18 -0.04 3.93 4.15 2qpqA1 THR 270 H 0.08 0.15 0.09 -0.55 8.28 8.06 2qpqA1 THR 270 HA 0.06 0.16 0.62 -0.75 4.39 4.47 2qpqA1 THR 270 HB 0.01 0.12 0.11 -0.04 4.32 4.52 2qpqA1 THR 270 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 2qpqA1 ALA 271 H 0.01 0.69 0.15 -0.55 8.40 8.70 2qpqA1 ALA 271 HA 0.09 0.11 0.61 -0.75 4.34 4.40 2qpqA1 ALA 271 HB3 0.03 -0.07 -0.25 -0.04 1.41 1.08 2qpqA1 SER 272 H 0.04 0.03 0.05 -0.55 8.46 8.04 2qpqA1 SER 272 HA -0.01 0.20 0.44 -0.75 4.49 4.37 2qpqA1 SER 272 HB2 0.10 -0.02 0.17 -0.04 3.95 4.17 2qpqA1 SER 272 HB3 -0.00 0.13 -0.00 -0.04 3.93 4.02 2qpqA1 ASP 273 H -0.05 0.20 0.18 -0.55 8.40 8.19 2qpqA1 ASP 273 HA 0.02 0.05 0.55 -0.75 4.63 4.50 2qpqA1 ASP 273 HB2 -0.14 -0.08 0.09 -0.04 2.71 2.54 2qpqA1 ASP 273 HB3 -0.00 -0.03 0.00 -0.04 2.70 2.63 2qpqA1 GLY 274 H -0.07 0.03 0.20 -0.55 8.43 8.04 2qpqA1 GLY 274 HA2 -0.18 0.33 0.48 -0.51 4.01 4.13 2qpqA1 GLY 274 HA3 -0.44 0.03 0.38 -0.51 4.01 3.47 2qpqA1 PRO 275 HA 0.02 0.12 0.06 -0.51 4.44 4.14 2qpqA1 PRO 275 HB2 -0.06 -0.11 0.15 -0.04 2.28 2.21 2qpqA1 PRO 275 HB3 -0.02 0.19 0.14 -0.04 2.02 2.28 2qpqA1 PRO 275 HG2 -0.06 -0.01 0.00 -0.04 2.03 1.92 2qpqA1 PRO 275 HG3 0.03 0.19 0.15 -0.04 2.03 2.36 2qpqA1 PRO 275 HD2 -0.31 0.01 0.21 -0.04 3.68 3.55 2qpqA1 PRO 275 HD3 -0.37 0.25 0.28 -0.04 3.65 3.77 2qpqA1 GLU 276 H -0.07 0.13 -0.10 -0.55 8.60 8.01 2qpqA1 GLU 276 HA -0.04 0.13 0.36 -0.75 4.29 3.98 2qpqA1 GLU 276 HB2 -0.05 0.05 0.09 -0.04 2.09 2.14 2qpqA1 GLU 276 HB3 -0.05 -0.05 0.09 -0.04 1.99 1.93 2qpqA1 GLU 276 HG2 -0.03 -0.01 -0.21 -0.04 2.34 2.05 2qpqA1 GLU 276 HG3 -0.03 0.02 0.01 -0.04 2.34 2.30 2qpqA1 VAL 277 H -0.04 0.07 -0.17 -0.55 8.24 7.55 2qpqA1 VAL 277 HA -0.01 0.10 0.34 -0.75 4.13 3.80 2qpqA1 VAL 277 HB -0.01 -0.07 0.08 -0.04 2.12 2.09 2qpqA1 VAL 277 HG13 0.02 0.01 -0.12 -0.04 0.97 0.85 2qpqA1 VAL 277 HG23 -0.02 0.02 0.04 -0.04 0.95 0.95 2qpqA1 PHE 278 H 0.08 0.78 -0.27 -0.55 8.34 8.37 2qpqA1 PHE 278 HA -0.24 -0.02 0.23 -0.75 4.62 3.85 2qpqA1 PHE 278 HB2 -0.13 0.01 -0.23 -0.04 3.15 2.75 2qpqA1 PHE 278 HB3 -0.14 0.12 -0.27 -0.04 3.06 2.72 2qpqA1 PHE 278 HD2 -0.36 -0.04 -0.19 -0.04 7.28 6.66 2qpqA1 PHE 278 HE2 -1.06 -0.01 -0.21 -0.04 7.38 6.06 2qpqA1 PHE 278 HZ -0.29 -0.03 -0.28 -0.04 7.32 6.67 2qpqA1 GLN 279 H -0.08 0.63 -0.16 -0.55 8.47 8.32 2qpqA1 GLN 279 HA -0.32 -0.02 0.45 -0.75 4.36 3.72 2qpqA1 GLN 279 HB2 -0.11 0.02 0.20 -0.04 2.15 2.22 2qpqA1 GLN 279 HB3 -0.08 0.09 0.15 -0.04 2.02 2.14 2qpqA1 GLN 279 HG2 -0.05 0.03 0.03 -0.04 2.40 2.37 2qpqA1 GLN 279 HG3 -0.07 -0.03 -0.14 -0.04 2.39 2.11 2qpqA1 GLN 279 HE21 -0.00 0.18 0.09 -0.04 6.97 7.20 2qpqA1 GLN 279 HE22 -0.02 -0.08 0.06 -0.04 7.69 7.62 2qpqA1 LYS 280 H -0.07 0.54 -0.19 -0.55 8.42 8.15 2qpqA1 LYS 280 HA -0.05 0.03 0.52 -0.75 4.32 4.07 2qpqA1 LYS 280 HB2 -0.03 0.06 0.14 -0.04 1.87 2.00 2qpqA1 LYS 280 HB3 -0.03 0.10 0.14 -0.04 1.79 1.96 2qpqA1 LYS 280 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2qpqA1 LYS 280 HG3 -0.02 -0.04 -0.09 -0.04 1.46 1.28 2qpqA1 LYS 280 HD2 -0.02 -0.03 0.07 -0.04 1.69 1.67 2qpqA1 LYS 280 HD3 -0.02 0.01 0.02 -0.04 1.68 1.66 2qpqA1 LYS 280 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 2qpqA1 LYS 280 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2qpqA1 MET 281 H -0.07 0.54 -0.13 -0.55 8.47 8.27 2qpqA1 MET 281 HA -0.01 0.01 0.40 -0.75 4.52 4.16 2qpqA1 MET 281 HB2 -0.22 0.09 0.09 -0.04 2.15 2.07 2qpqA1 MET 281 HB3 -0.08 -0.08 0.01 -0.04 2.03 1.84 2qpqA1 MET 281 HG2 0.04 -0.04 0.01 -0.04 2.63 2.59 2qpqA1 MET 281 HG3 0.01 0.56 0.07 -0.04 2.56 3.16 2qpqA1 MET 281 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.01 2qpqA1 VAL 282 H -0.37 0.66 -0.12 -0.55 8.24 7.86 2qpqA1 VAL 282 HA -0.06 -0.07 0.33 -0.75 4.13 3.57 2qpqA1 VAL 282 HB -0.30 0.16 0.14 -0.04 2.12 2.08 2qpqA1 VAL 282 HG13 0.14 -0.00 -0.17 -0.04 0.97 0.90 2qpqA1 VAL 282 HG23 -1.16 0.02 -0.09 -0.04 0.95 -0.33 2qpqA1 GLU 283 H -0.07 0.55 -0.13 -0.55 8.60 8.40 2qpqA1 GLU 283 HA 0.05 0.02 0.40 -0.75 4.29 4.01 2qpqA1 GLU 283 HB2 -0.02 0.08 0.18 -0.04 2.09 2.29 2qpqA1 GLU 283 HB3 0.01 -0.04 0.04 -0.04 1.99 1.95 2qpqA1 GLU 283 HG2 0.04 -0.06 0.04 -0.04 2.34 2.32 2qpqA1 GLU 283 HG3 -0.02 0.14 0.11 -0.04 2.34 2.53 2qpqA1 THR 284 H -0.01 0.69 -0.03 -0.55 8.28 8.38 2qpqA1 THR 284 HA -0.02 0.02 0.50 -0.75 4.39 4.14 2qpqA1 THR 284 HB -0.00 0.06 0.17 -0.04 4.32 4.51 2qpqA1 THR 284 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.06 2qpqA1 ASP 285 H 0.03 0.59 -0.19 -0.55 8.40 8.29 2qpqA1 ASP 285 HA -0.39 0.00 0.45 -0.75 4.63 3.94 2qpqA1 ASP 285 HB2 0.33 0.17 0.17 -0.04 2.71 3.33 2qpqA1 ASP 285 HB3 -0.18 -0.08 0.01 -0.04 2.70 2.41 2qpqA1 ILE 286 H 0.08 0.55 -0.07 -0.55 8.25 8.26 2qpqA1 ILE 286 HA 0.15 0.30 0.60 -0.75 4.18 4.48 2qpqA1 ILE 286 HB 0.08 0.10 0.21 -0.04 1.89 2.24 2qpqA1 ILE 286 HG12 0.14 0.04 0.14 -0.04 1.49 1.76 2qpqA1 ILE 286 HG13 0.23 0.11 0.13 -0.04 1.21 1.64 2qpqA1 ILE 286 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.81 2qpqA1 ILE 286 HD13 0.17 -0.04 -0.16 -0.04 0.88 0.82 2qpqA1 ASP 287 H -0.00 0.48 -0.21 -0.55 8.40 8.12 2qpqA1 ASP 287 HA 0.02 0.02 0.36 -0.75 4.63 4.27 2qpqA1 ASP 287 HB2 -0.02 0.13 0.20 -0.04 2.71 2.99 2qpqA1 ASP 287 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.64 2qpqA1 ARG 288 H -0.11 0.49 -0.08 -0.55 8.46 8.21 2qpqA1 ARG 288 HA -0.04 0.03 0.43 -0.75 4.34 4.01 2qpqA1 ARG 288 HB2 -0.11 0.00 0.12 -0.04 1.90 1.88 2qpqA1 ARG 288 HB3 -0.32 0.03 0.23 -0.04 1.80 1.69 2qpqA1 ARG 288 HG2 -0.08 -0.02 -0.27 -0.04 1.67 1.27 2qpqA1 ARG 288 HG3 -0.07 0.00 0.02 -0.04 1.67 1.58 2qpqA1 ARG 288 HD2 -0.18 -0.01 -0.01 -0.04 3.22 2.98 2qpqA1 ARG 288 HD3 -0.61 -0.04 0.00 -0.04 3.22 2.54 2qpqA1 PHE 289 H -0.15 0.76 -0.06 -0.55 8.34 8.34 2qpqA1 PHE 289 HA -0.02 -0.03 0.42 -0.75 4.62 4.23 2qpqA1 PHE 289 HB2 0.02 0.31 0.13 -0.04 3.15 3.57 2qpqA1 PHE 289 HB3 -0.01 -0.09 0.04 -0.04 3.06 2.95 2qpqA1 PHE 289 HD2 0.00 0.02 -0.32 -0.04 7.28 6.94 2qpqA1 PHE 289 HE2 -0.07 -0.04 -0.05 -0.04 7.38 7.18 2qpqA1 PHE 289 HZ -0.06 -0.08 -0.06 -0.04 7.32 7.09 2qpqA1 SER 290 H 0.11 0.58 -0.17 -0.55 8.46 8.43 2qpqA1 SER 290 HA 0.07 -0.01 0.41 -0.75 4.49 4.20 2qpqA1 SER 290 HB2 0.05 0.14 0.18 -0.04 3.95 4.27 2qpqA1 SER 290 HB3 0.04 -0.04 -0.01 -0.04 3.93 3.88 2qpqA1 ALA 291 H 0.04 0.42 -0.25 -0.55 8.40 8.06 2qpqA1 ALA 291 HA 0.02 0.03 0.49 -0.75 4.34 4.12 2qpqA1 ALA 291 HB3 0.01 0.04 0.13 -0.04 1.41 1.56 2qpqA1 LEU 292 H 0.06 0.47 -0.05 -0.55 8.37 8.30 2qpqA1 LEU 292 HA 0.02 0.04 0.50 -0.75 4.35 4.16 2qpqA1 LEU 292 HB2 0.06 0.02 0.12 -0.04 1.64 1.80 2qpqA1 LEU 292 HB3 0.08 0.08 0.18 -0.04 1.64 1.94 2qpqA1 LEU 292 HG -0.03 -0.02 -0.29 -0.04 1.64 1.26 2qpqA1 LEU 292 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 2qpqA1 LEU 292 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2qpqA1 THR 293 H 0.03 0.68 -0.03 -0.55 8.28 8.41 2qpqA1 THR 293 HA -0.04 -0.03 0.43 -0.75 4.39 4.00 2qpqA1 THR 293 HB -0.04 0.07 0.04 -0.04 4.32 4.34 2qpqA1 THR 293 HG23 -0.08 -0.01 -0.02 -0.04 1.22 1.06 2qpqA1 LYS 294 H 0.01 0.49 -0.25 -0.55 8.42 8.12 2qpqA1 LYS 294 HA 0.00 0.06 0.66 -0.75 4.32 4.29 2qpqA1 LYS 294 HB2 0.01 0.18 0.20 -0.04 1.87 2.22 2qpqA1 LYS 294 HB3 0.01 0.03 0.16 -0.04 1.79 1.96 2qpqA1 LYS 294 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 2qpqA1 LYS 294 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 2qpqA1 LYS 294 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2qpqA1 LYS 294 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2qpqA1 LYS 294 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 2qpqA1 LYS 294 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2qpqA1 GLN 295 H 0.01 0.56 -0.02 -0.55 8.47 8.47 2qpqA1 GLN 295 HA 0.01 -0.02 0.38 -0.75 4.36 3.98 2qpqA1 GLN 295 HB2 0.01 0.16 0.23 -0.04 2.15 2.50 2qpqA1 GLN 295 HB3 0.01 -0.04 0.00 -0.04 2.02 1.95 2qpqA1 GLN 295 HG2 0.01 -0.07 0.07 -0.04 2.40 2.37 2qpqA1 GLN 295 HG3 0.01 0.27 0.14 -0.04 2.39 2.77 2qpqA1 GLN 295 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 2qpqA1 GLN 295 HE22 0.01 0.01 -0.24 -0.04 7.69 7.43 2qpqA1 ILE 296 H 0.00 0.38 -0.16 -0.55 8.25 7.92 2qpqA1 ILE 296 HA 0.02 0.12 0.49 -0.75 4.18 4.06 2qpqA1 ILE 296 HB 0.03 -0.03 0.08 -0.04 1.89 1.93 2qpqA1 ILE 296 HG12 -0.02 0.17 0.07 -0.04 1.49 1.66 2qpqA1 ILE 296 HG13 -0.01 -0.01 -0.25 -0.04 1.21 0.89 2qpqA1 ILE 296 HG23 0.01 0.01 -0.02 -0.04 0.93 0.89 2qpqA1 ILE 296 HD13 -0.07 -0.05 -0.08 -0.04 0.88 0.64 2qpqA1 GLY 297 H 0.00 0.29 -0.52 -0.55 8.43 7.66 2qpqA1 GLY 297 HA2 -0.00 0.05 0.29 -0.51 4.01 3.84 2qpqA1 GLY 297 HA3 0.01 -0.02 0.33 -0.51 4.01 3.82 2qpqA1 LEU 298 H -0.02 0.43 0.03 -0.55 8.37 8.27 2qpqA1 LEU 298 HA -0.00 0.10 0.55 -0.75 4.35 4.24 2qpqA1 LEU 298 HB2 -0.02 0.01 -0.06 -0.04 1.64 1.53 2qpqA1 LEU 298 HB3 -0.06 -0.03 0.08 -0.04 1.64 1.60 2qpqA1 LEU 298 HG -0.05 0.00 -0.42 -0.04 1.64 1.13 2qpqA1 LEU 298 HD13 0.11 0.00 -0.09 -0.04 0.93 0.91 2qpqA1 LEU 298 HD23 -0.19 -0.05 -0.09 -0.04 0.89 0.51 2qpqA1 LYS 299 H -0.04 0.28 0.24 -0.55 8.42 8.36 2qpqA1 LYS 299 HA -0.11 0.18 0.70 -0.75 4.32 4.33 2qpqA1 LYS 299 HB2 -0.06 0.01 0.06 -0.04 1.87 1.84 2qpqA1 LYS 299 HB3 -0.10 -0.10 0.04 -0.04 1.79 1.60 2qpqA1 LYS 299 HG2 -0.03 0.04 -0.34 -0.04 1.46 1.09 2qpqA1 LYS 299 HG3 -0.03 -0.06 -0.07 -0.04 1.46 1.25 2qpqA1 LYS 299 HD2 -0.05 -0.19 -0.27 -0.04 1.69 1.15 2qpqA1 LYS 299 HD3 -0.05 0.21 0.10 -0.04 1.68 1.90 2qpqA1 LYS 299 HE2 -0.02 -0.02 -0.10 -0.04 2.99 2.81 2qpqA1 LYS 299 HE3 -0.01 -0.11 -0.08 -0.04 2.99 2.74 2qpqA1 VAL 300 H -0.34 0.82 0.29 -0.55 8.24 8.46 2qpqA1 VAL 300 HA -0.14 0.13 0.72 -0.75 4.13 4.08 2qpqA1 VAL 300 HB -0.73 0.04 -0.03 -0.04 2.12 1.35 2qpqA1 VAL 300 HG13 -0.16 -0.02 -0.04 -0.04 0.97 0.72 2qpqA1 VAL 300 HG23 -0.09 -0.01 -0.25 -0.04 0.95 0.56 2qpqA1 ASP 301 H -0.29 0.17 0.02 -0.55 8.40 7.75 2qpqA1 ASP 301 HA -0.08 0.26 0.61 -0.75 4.63 4.67 2qpqA1 ASP 301 HB2 0.02 0.04 0.08 -0.04 2.71 2.81 2qpqA1 ASP 301 HB3 -0.06 0.01 -0.10 -0.04 2.70 2.51