============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 1 1.000 61.580 -14.936 36.995 -99.200 -91.000 PHE 12 1.000 40.012 -3.789 29.977 -99.200 -91.000 TYR 22 0.840 58.779 3.971 40.632 -99.200 -91.000 TYR 56 0.840 62.564 -14.675 32.322 -99.200 -91.000 PHE 65 1.000 41.605 -13.657 33.069 -99.200 -91.000 PHE 72 1.000 34.151 -11.932 24.920 -99.200 -91.000 PHE 77 1.000 41.383 -16.791 27.384 -99.200 -91.000 PHE 83 1.000 45.274 -16.642 30.880 -99.200 -91.000 TYR 91 0.840 40.662 -4.823 45.611 -99.200 -91.000 PHE 96 1.000 25.001 1.834 41.290 -99.200 -91.000 TYR 104 0.840 16.636 9.363 40.370 -99.200 -91.000 TYR 123 0.840 22.599 0.337 34.473 -99.200 -91.000 HIS 133 0.900 25.891 -4.546 31.047 -99.200 -91.000 HIS 146 0.900 11.969 -4.849 37.246 -99.200 -91.000 HIS 149 0.900 24.069 -1.417 29.980 -99.200 -91.000 TYR 152 0.840 26.160 7.071 27.656 -99.200 -91.000 PHE 180 1.000 34.676 15.279 35.782 -99.200 -91.000 TYR 214 0.840 25.745 -4.115 44.428 -99.200 -91.000 TRP 219 1.040 39.634 -8.825 40.964 -99.200 -91.000 TRP6 219 1.020 40.520 -9.974 39.092 -99.200 -91.000 HIS 220 0.900 42.102 -2.050 38.601 -99.200 -91.000 TYR 237 0.840 53.258 -10.878 47.032 -99.200 -91.000 TYR 258 0.840 43.554 3.025 40.612 -99.200 -91.000 PHE 268 1.000 44.909 -11.262 41.227 -99.200 -91.000 PHE 279 1.000 32.482 -10.618 38.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qpqB1 PHE 5 HA 0.10 -0.23 0.19 -0.75 4.62 3.92 2qpqB1 PHE 5 HB2 -0.01 -0.03 0.05 -0.04 3.15 3.11 2qpqB1 PHE 5 HB3 -0.03 -0.04 0.03 -0.04 3.06 2.98 2qpqB1 PHE 5 HD2 -0.30 -0.03 -0.15 -0.04 7.28 6.76 2qpqB1 PHE 5 HE2 -0.72 -0.06 -0.23 -0.04 7.38 6.32 2qpqB1 PHE 5 HZ -0.25 0.14 -0.07 -0.04 7.32 7.10 2qpqB1 PRO 6 HA -0.89 -0.04 0.33 -0.51 4.44 3.33 2qpqB1 PRO 6 HB2 -0.26 0.09 -0.07 -0.04 2.28 2.00 2qpqB1 PRO 6 HB3 -1.16 0.02 0.00 -0.04 2.02 0.85 2qpqB1 PRO 6 HG2 -0.21 -0.04 -0.07 -0.04 2.03 1.67 2qpqB1 PRO 6 HG3 -0.33 -0.01 -0.02 -0.04 2.03 1.63 2qpqB1 PRO 6 HD2 -0.17 0.13 0.21 -0.04 3.68 3.82 2qpqB1 PRO 6 HD3 -0.24 0.12 0.31 -0.04 3.65 3.79 2qpqB1 ASN 7 H 0.25 0.11 0.10 -0.55 8.53 8.44 2qpqB1 ASN 7 HA -0.01 0.26 0.81 -0.75 4.76 5.06 2qpqB1 ASN 7 HB2 0.00 -0.02 0.15 -0.04 2.88 2.98 2qpqB1 ASN 7 HB3 0.04 0.06 0.02 -0.04 2.79 2.88 2qpqB1 ASN 7 HD21 0.08 -0.03 0.00 -0.04 7.03 7.04 2qpqB1 ASN 7 HD22 0.08 0.05 0.01 -0.04 7.74 7.84 2qpqB1 LYS 8 H 0.09 0.17 -0.17 -0.55 8.42 7.96 2qpqB1 LYS 8 HA -0.05 0.13 0.59 -0.75 4.32 4.23 2qpqB1 LYS 8 HB2 -0.13 0.02 0.11 -0.04 1.87 1.83 2qpqB1 LYS 8 HB3 -0.15 0.04 -0.25 -0.04 1.79 1.38 2qpqB1 LYS 8 HG2 -0.79 -0.17 -0.09 -0.04 1.46 0.37 2qpqB1 LYS 8 HG3 -0.38 0.24 -0.23 -0.04 1.46 1.04 2qpqB1 LYS 8 HD2 -0.26 0.03 -0.04 -0.04 1.69 1.38 2qpqB1 LYS 8 HD3 -0.32 -0.03 -0.06 -0.04 1.68 1.23 2qpqB1 LYS 8 HE2 -1.14 -0.05 -0.05 -0.04 2.99 1.71 2qpqB1 LYS 8 HE3 -1.12 0.05 -0.05 -0.04 2.99 1.82 2qpqB1 PRO 9 HA 0.02 0.15 0.50 -0.51 4.44 4.60 2qpqB1 PRO 9 HB2 0.00 0.02 0.00 -0.04 2.28 2.27 2qpqB1 PRO 9 HB3 0.00 -0.04 -0.00 -0.04 2.02 1.94 2qpqB1 PRO 9 HG2 -0.02 0.02 0.05 -0.04 2.03 2.05 2qpqB1 PRO 9 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 2qpqB1 PRO 9 HD2 -0.05 0.09 0.17 -0.04 3.68 3.85 2qpqB1 PRO 9 HD3 -0.04 0.13 0.21 -0.04 3.65 3.91 2qpqB1 LEU 10 H 0.05 0.51 0.38 -0.55 8.37 8.76 2qpqB1 LEU 10 HA 0.20 0.23 0.84 -0.75 4.35 4.87 2qpqB1 LEU 10 HB2 0.06 -0.15 0.03 -0.04 1.64 1.54 2qpqB1 LEU 10 HB3 0.10 0.00 0.03 -0.04 1.64 1.73 2qpqB1 LEU 10 HG 0.03 0.08 -0.01 -0.04 1.64 1.69 2qpqB1 LEU 10 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.82 2qpqB1 LEU 10 HD23 0.05 0.06 -0.04 -0.04 0.89 0.92 2qpqB1 ASP 11 H 0.11 0.60 0.25 -0.55 8.40 8.81 2qpqB1 ASP 11 HA 0.05 0.20 1.00 -0.75 4.63 5.12 2qpqB1 ASP 11 HB2 0.05 0.02 -0.10 -0.04 2.71 2.64 2qpqB1 ASP 11 HB3 0.07 0.03 0.25 -0.04 2.70 3.02 2qpqB1 ILE 12 H 0.04 0.77 0.29 -0.55 8.25 8.80 2qpqB1 ILE 12 HA 0.05 0.21 1.00 -0.75 4.18 4.69 2qpqB1 ILE 12 HB 0.04 -0.07 0.10 -0.04 1.89 1.91 2qpqB1 ILE 12 HG12 0.05 0.04 -0.15 -0.04 1.49 1.38 2qpqB1 ILE 12 HG13 0.05 -0.03 -0.31 -0.04 1.21 0.88 2qpqB1 ILE 12 HG23 0.05 -0.01 -0.27 -0.04 0.93 0.66 2qpqB1 ILE 12 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.69 2qpqB1 ILE 13 H 0.05 0.77 0.36 -0.55 8.25 8.87 2qpqB1 ILE 13 HA 0.04 0.20 0.90 -0.75 4.18 4.57 2qpqB1 ILE 13 HB 0.05 -0.00 0.21 -0.04 1.89 2.10 2qpqB1 ILE 13 HG12 0.05 0.09 -0.04 -0.04 1.49 1.54 2qpqB1 ILE 13 HG13 0.04 0.01 -0.06 -0.04 1.21 1.16 2qpqB1 ILE 13 HG23 0.04 0.00 -0.12 -0.04 0.93 0.80 2qpqB1 ILE 13 HD13 0.04 -0.00 -0.18 -0.04 0.88 0.69 2qpqB1 VAL 14 H 0.05 0.76 0.39 -0.55 8.24 8.89 2qpqB1 VAL 14 HA 0.08 0.08 0.90 -0.75 4.13 4.44 2qpqB1 VAL 14 HB 0.07 0.00 0.10 -0.04 2.12 2.26 2qpqB1 VAL 14 HG13 0.12 -0.07 -0.09 -0.04 0.97 0.89 2qpqB1 VAL 14 HG23 0.05 0.03 -0.13 -0.04 0.95 0.86 2qpqB1 THR 15 H 0.14 0.75 0.37 -0.55 8.28 8.99 2qpqB1 THR 15 HA 0.02 0.11 0.37 -0.75 4.39 4.14 2qpqB1 THR 15 HB 0.07 -0.05 0.16 -0.04 4.32 4.46 2qpqB1 THR 15 HG23 0.08 0.03 0.02 -0.04 1.22 1.31 2qpqB1 PHE 16 H 0.25 0.13 -0.31 -0.55 8.34 7.86 2qpqB1 PHE 16 HA 0.04 0.16 0.73 -0.75 4.62 4.80 2qpqB1 PHE 16 HB2 0.06 -0.05 -0.05 -0.04 3.15 3.07 2qpqB1 PHE 16 HB3 0.05 0.10 0.00 -0.04 3.06 3.17 2qpqB1 PHE 16 HD2 0.04 -0.04 -0.13 -0.04 7.28 7.10 2qpqB1 PHE 16 HE2 0.03 -0.03 -0.03 -0.04 7.38 7.31 2qpqB1 PHE 16 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.27 2qpqB1 PRO 17 HA 0.08 0.18 0.42 -0.51 4.44 4.61 2qpqB1 PRO 17 HB2 0.06 0.06 0.07 -0.04 2.28 2.43 2qpqB1 PRO 17 HB3 0.04 0.03 0.01 -0.04 2.02 2.07 2qpqB1 PRO 17 HG2 0.09 0.05 0.06 -0.04 2.03 2.19 2qpqB1 PRO 17 HG3 0.04 0.03 0.03 -0.04 2.03 2.08 2qpqB1 PRO 17 HD2 0.28 0.10 0.12 -0.04 3.68 4.14 2qpqB1 PRO 17 HD3 0.07 0.14 0.19 -0.04 3.65 4.01 2qpqB1 MET 24 HA -0.01 -0.03 0.23 -0.75 4.52 3.96 2qpqB1 MET 24 HB2 0.00 0.03 -0.01 -0.04 2.15 2.13 2qpqB1 MET 24 HB3 -0.02 -0.03 0.05 -0.04 2.03 1.99 2qpqB1 MET 24 HG2 -0.03 -0.04 -0.04 -0.04 2.63 2.48 2qpqB1 MET 24 HG3 -0.02 0.05 -0.06 -0.04 2.56 2.50 2qpqB1 MET 24 HE3 -0.16 0.01 -0.06 -0.04 2.10 1.85 2qpqB1 LEU 25 H -0.04 0.24 0.02 -0.55 8.37 8.05 2qpqB1 LEU 25 HA -0.08 0.04 0.62 -0.75 4.35 4.17 2qpqB1 LEU 25 HB2 -0.28 0.03 -0.09 -0.04 1.64 1.26 2qpqB1 LEU 25 HB3 -0.22 0.00 0.08 -0.04 1.64 1.47 2qpqB1 LEU 25 HG -0.82 0.01 -0.04 -0.04 1.64 0.76 2qpqB1 LEU 25 HD13 -0.21 -0.01 -0.01 -0.04 0.93 0.65 2qpqB1 LEU 25 HD23 -0.20 0.03 -0.09 -0.04 0.89 0.59 2qpqB1 ALA 26 H 0.02 0.39 0.11 -0.55 8.40 8.37 2qpqB1 ALA 26 HA -0.01 0.37 -0.76 -0.75 4.34 3.19 2qpqB1 ALA 26 HB3 -0.01 0.16 0.11 -0.04 1.41 1.63 2qpqB1 ARG 27 H 0.01 0.14 -0.00 -0.55 8.46 8.06 2qpqB1 ARG 27 HA -0.01 0.08 0.36 -0.75 4.34 4.02 2qpqB1 ARG 27 HB2 0.01 0.05 -0.13 -0.04 1.90 1.78 2qpqB1 ARG 27 HB3 -0.01 0.19 0.05 -0.04 1.80 2.00 2qpqB1 ARG 27 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.66 2qpqB1 ARG 27 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 2qpqB1 ARG 27 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.08 2qpqB1 ARG 27 HD3 0.01 0.06 -0.04 -0.04 3.22 3.22 2qpqB1 LEU 28 H -0.01 0.61 0.29 -0.55 8.37 8.72 2qpqB1 LEU 28 HA -0.03 0.12 0.64 -0.75 4.35 4.33 2qpqB1 LEU 28 HB2 -0.00 0.15 0.18 -0.04 1.64 1.92 2qpqB1 LEU 28 HB3 0.00 -0.08 0.14 -0.04 1.64 1.66 2qpqB1 LEU 28 HG 0.22 -0.02 -0.11 -0.04 1.64 1.69 2qpqB1 LEU 28 HD13 0.07 0.01 -0.02 -0.04 0.93 0.95 2qpqB1 LEU 28 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 2qpqB1 ILE 29 H 0.02 0.03 -0.15 -0.55 8.25 7.60 2qpqB1 ILE 29 HA 0.07 0.17 0.36 -0.75 4.18 4.03 2qpqB1 ILE 29 HB 0.02 -0.08 -0.15 -0.04 1.89 1.64 2qpqB1 ILE 29 HG12 0.01 0.10 -0.10 -0.04 1.49 1.46 2qpqB1 ILE 29 HG13 0.00 -0.11 -0.13 -0.04 1.21 0.94 2qpqB1 ILE 29 HG23 0.02 0.03 -0.22 -0.04 0.93 0.72 2qpqB1 ILE 29 HD13 0.01 0.03 -0.12 -0.04 0.88 0.76 2qpqB1 GLY 30 H 0.01 -0.01 -0.34 -0.55 8.43 7.54 2qpqB1 GLY 30 HA2 0.00 0.04 0.35 -0.51 4.01 3.90 2qpqB1 GLY 30 HA3 -0.01 0.09 0.24 -0.51 4.01 3.82 2qpqB1 ASN 31 H -0.06 0.29 -0.47 -0.55 8.53 7.74 2qpqB1 ASN 31 HA -0.15 0.03 0.49 -0.75 4.76 4.38 2qpqB1 ASN 31 HB2 -0.16 0.03 0.17 -0.04 2.88 2.88 2qpqB1 ASN 31 HB3 -0.24 0.09 0.20 -0.04 2.79 2.80 2qpqB1 ASN 31 HD21 -0.77 -0.04 -0.04 -0.04 7.03 6.13 2qpqB1 ASN 31 HD22 -0.70 0.03 -0.01 -0.04 7.74 7.03 2qpqB1 TYR 32 H 0.02 0.38 -0.35 -0.55 8.29 7.79 2qpqB1 TYR 32 HA -0.02 0.17 0.96 -0.75 4.56 4.92 2qpqB1 TYR 32 HB2 -0.03 0.09 0.06 -0.04 3.06 3.14 2qpqB1 TYR 32 HB3 -0.02 -0.07 0.13 -0.04 2.98 2.98 2qpqB1 TYR 32 HD2 -0.02 0.06 0.00 -0.04 7.15 7.15 2qpqB1 TYR 32 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.73 2qpqB1 LEU 33 H 0.02 0.28 -0.19 -0.55 8.37 7.94 2qpqB1 LEU 33 HA 0.03 0.04 0.20 -0.75 4.35 3.87 2qpqB1 LEU 33 HB2 0.01 -0.05 0.15 -0.04 1.64 1.71 2qpqB1 LEU 33 HB3 0.00 0.15 0.20 -0.04 1.64 1.95 2qpqB1 LEU 33 HG -0.00 0.12 -0.02 -0.04 1.64 1.69 2qpqB1 LEU 33 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2qpqB1 LEU 33 HD23 0.02 -0.03 -0.22 -0.04 0.89 0.62 2qpqB1 THR 34 H 0.04 -0.31 -0.12 -0.55 8.28 7.33 2qpqB1 THR 34 HA -0.01 0.32 -0.37 -0.75 4.39 3.58 2qpqB1 THR 34 HB -0.01 -0.02 -0.29 -0.04 4.32 3.97 2qpqB1 THR 34 HG23 0.00 0.02 -0.10 -0.04 1.22 1.10 2qpqB1 GLU 35 H 0.04 -0.29 0.01 -0.55 8.60 7.81 2qpqB1 GLU 35 HA 0.01 0.10 0.42 -0.75 4.29 4.06 2qpqB1 GLU 35 HB2 0.05 0.11 -0.01 -0.04 2.09 2.20 2qpqB1 GLU 35 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 2qpqB1 GLU 35 HG2 0.03 0.02 0.02 -0.04 2.34 2.36 2qpqB1 GLU 35 HG3 0.05 -0.12 0.04 -0.04 2.34 2.27 2qpqB1 SER 36 H 0.01 0.30 -0.17 -0.55 8.46 8.06 2qpqB1 SER 36 HA -0.01 0.17 0.96 -0.75 4.49 4.85 2qpqB1 SER 36 HB2 -0.03 0.11 0.13 -0.04 3.95 4.12 2qpqB1 SER 36 HB3 -0.03 -0.11 0.06 -0.04 3.93 3.81 2qpqB1 LEU 37 H -0.01 0.10 0.14 -0.55 8.37 8.06 2qpqB1 LEU 37 HA -0.02 0.20 0.88 -0.75 4.35 4.65 2qpqB1 LEU 37 HB2 -0.01 0.15 0.09 -0.04 1.64 1.83 2qpqB1 LEU 37 HB3 -0.04 -0.12 0.03 -0.04 1.64 1.47 2qpqB1 LEU 37 HG -0.00 -0.07 0.02 -0.04 1.64 1.55 2qpqB1 LEU 37 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.78 2qpqB1 LEU 37 HD23 -0.01 0.02 0.03 -0.04 0.89 0.90 2qpqB1 GLY 38 H -0.02 0.23 0.10 -0.55 8.43 8.19 2qpqB1 GLY 38 HA2 -0.02 0.00 0.33 -0.51 4.01 3.81 2qpqB1 GLY 38 HA3 -0.04 0.25 0.85 -0.51 4.01 4.56 2qpqB1 GLN 39 H -0.04 0.17 -0.05 -0.55 8.47 8.00 2qpqB1 GLN 39 HA -0.02 0.11 0.66 -0.75 4.36 4.35 2qpqB1 GLN 39 HB2 -0.06 -0.01 -0.08 -0.04 2.15 1.96 2qpqB1 GLN 39 HB3 -0.01 -0.04 -0.15 -0.04 2.02 1.77 2qpqB1 GLN 39 HG2 -0.06 0.12 -0.57 -0.04 2.40 1.85 2qpqB1 GLN 39 HG3 -0.03 -0.05 -0.46 -0.04 2.39 1.82 2qpqB1 GLN 39 HE21 -0.02 -0.06 -0.15 -0.04 6.97 6.70 2qpqB1 GLN 39 HE22 -0.03 0.11 -0.25 -0.04 7.69 7.48 2qpqB1 THR 40 H -0.01 0.11 0.07 -0.55 8.28 7.91 2qpqB1 THR 40 HA -0.00 0.13 0.83 -0.75 4.39 4.59 2qpqB1 THR 40 HB -0.01 -0.02 0.09 -0.04 4.32 4.34 2qpqB1 THR 40 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.11 2qpqB1 ALA 41 H -0.00 0.29 0.22 -0.55 8.40 8.36 2qpqB1 ALA 41 HA 0.03 0.17 0.90 -0.75 4.34 4.69 2qpqB1 ALA 41 HB3 0.02 -0.01 -0.11 -0.04 1.41 1.27 2qpqB1 VAL 42 H 0.03 0.89 0.29 -0.55 8.24 8.90 2qpqB1 VAL 42 HA 0.01 0.09 0.88 -0.75 4.13 4.35 2qpqB1 VAL 42 HB 0.02 0.03 0.17 -0.04 2.12 2.30 2qpqB1 VAL 42 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 2qpqB1 VAL 42 HG23 0.01 0.01 0.01 -0.04 0.95 0.93 2qpqB1 VAL 43 H 0.01 0.20 0.18 -0.55 8.24 8.08 2qpqB1 VAL 43 HA 0.03 0.28 1.05 -0.75 4.13 4.74 2qpqB1 VAL 43 HB 0.01 -0.00 0.14 -0.04 2.12 2.22 2qpqB1 VAL 43 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 2qpqB1 VAL 43 HG23 0.02 -0.05 -0.11 -0.04 0.95 0.76 2qpqB1 GLU 44 H 0.03 0.80 0.41 -0.55 8.60 9.30 2qpqB1 GLU 44 HA 0.02 0.13 0.81 -0.75 4.29 4.50 2qpqB1 GLU 44 HB2 0.02 0.03 -0.04 -0.04 2.09 2.07 2qpqB1 GLU 44 HB3 0.02 0.05 -0.01 -0.04 1.99 2.00 2qpqB1 GLU 44 HG2 0.03 0.01 -0.19 -0.04 2.34 2.15 2qpqB1 GLU 44 HG3 0.03 -0.04 -0.09 -0.04 2.34 2.20 2qpqB1 ASN 45 H 0.02 0.18 0.17 -0.55 8.53 8.36 2qpqB1 ASN 45 HA 0.04 0.17 0.74 -0.75 4.76 4.95 2qpqB1 ASN 45 HB2 0.02 -0.01 0.14 -0.04 2.88 3.00 2qpqB1 ASN 45 HB3 0.03 -0.00 -0.01 -0.04 2.79 2.77 2qpqB1 ASN 45 HD21 0.04 0.02 -0.06 -0.04 7.03 6.98 2qpqB1 ASN 45 HD22 0.05 0.17 -0.00 -0.04 7.74 7.92 2qpqB1 ARG 46 H 0.02 0.61 0.05 -0.55 8.46 8.60 2qpqB1 ARG 46 HA 0.01 0.11 0.59 -0.75 4.34 4.30 2qpqB1 ARG 46 HB2 0.02 0.02 0.08 -0.04 1.90 1.98 2qpqB1 ARG 46 HB3 0.01 -0.08 -0.03 -0.04 1.80 1.66 2qpqB1 ARG 46 HG2 0.02 0.00 -0.74 -0.04 1.67 0.91 2qpqB1 ARG 46 HG3 0.03 0.02 -0.16 -0.04 1.67 1.51 2qpqB1 ARG 46 HD2 0.02 0.01 -0.09 -0.04 3.22 3.12 2qpqB1 ARG 46 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.13 2qpqB1 PRO 47 HA -0.12 0.36 0.20 -0.51 4.44 4.37 2qpqB1 PRO 47 HB2 -0.07 -0.01 -0.06 -0.04 2.28 2.10 2qpqB1 PRO 47 HB3 -0.02 -0.00 -0.17 -0.04 2.02 1.78 2qpqB1 PRO 47 HG2 -0.02 0.01 -0.06 -0.04 2.03 1.92 2qpqB1 PRO 47 HG3 0.00 0.05 -0.06 -0.04 2.03 1.98 2qpqB1 PRO 47 HD2 -0.00 0.10 0.03 -0.04 3.68 3.77 2qpqB1 PRO 47 HD3 0.01 0.14 -0.29 -0.04 3.65 3.46 2qpqB1 GLY 48 H -0.03 0.12 -0.19 -0.55 8.43 7.78 2qpqB1 GLY 48 HA2 -0.02 0.03 0.34 -0.51 4.01 3.84 2qpqB1 GLY 48 HA3 -0.02 0.07 0.28 -0.51 4.01 3.84 2qpqB1 ALA 49 H -0.00 0.17 0.21 -0.55 8.40 8.23 2qpqB1 ALA 49 HA 0.10 0.10 0.41 -0.75 4.34 4.19 2qpqB1 ALA 49 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 2qpqB1 SER 50 H -0.07 0.15 0.08 -0.55 8.46 8.07 2qpqB1 SER 50 HA -0.25 0.02 0.32 -0.75 4.49 3.83 2qpqB1 SER 50 HB2 0.22 0.14 -0.24 -0.04 3.95 4.03 2qpqB1 SER 50 HB3 0.14 0.01 0.15 -0.04 3.93 4.19 2qpqB1 GLY 51 H -0.20 0.22 -0.54 -0.55 8.43 7.37 2qpqB1 GLY 51 HA2 -0.14 0.19 0.39 -0.51 4.01 3.93 2qpqB1 GLY 51 HA3 -0.05 0.07 0.87 -0.51 4.01 4.38 2qpqB1 ASN 52 H -0.09 0.39 -0.02 -0.55 8.53 8.27 2qpqB1 ASN 52 HA 0.13 0.05 0.23 -0.75 4.76 4.42 2qpqB1 ASN 52 HB2 -0.18 -0.04 0.15 -0.04 2.88 2.77 2qpqB1 ASN 52 HB3 -0.04 -0.04 -0.01 -0.04 2.79 2.66 2qpqB1 ASN 52 HD21 -2.02 -0.01 0.00 -0.04 7.03 4.96 2qpqB1 ASN 52 HD22 -1.15 -0.10 0.06 -0.04 7.74 6.52 2qpqB1 VAL 53 H -0.01 0.30 -0.07 -0.55 8.24 7.91 2qpqB1 VAL 53 HA 0.04 0.08 0.45 -0.75 4.13 3.96 2qpqB1 VAL 53 HB -0.00 -0.04 0.00 -0.04 2.12 2.04 2qpqB1 VAL 53 HG13 0.02 0.02 -0.16 -0.04 0.97 0.80 2qpqB1 VAL 53 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 2qpqB1 GLY 54 H 0.00 0.20 -0.34 -0.55 8.43 7.75 2qpqB1 GLY 54 HA2 0.03 0.00 0.39 -0.51 4.01 3.93 2qpqB1 GLY 54 HA3 0.02 0.17 0.19 -0.51 4.01 3.88 2qpqB1 ALA 55 H 0.02 0.58 -0.06 -0.55 8.40 8.39 2qpqB1 ALA 55 HA 0.03 0.01 0.41 -0.75 4.34 4.03 2qpqB1 ALA 55 HB3 -0.32 0.01 0.01 -0.04 1.41 1.07 2qpqB1 ARG 56 H 0.10 0.72 -0.13 -0.55 8.46 8.60 2qpqB1 ARG 56 HA 0.14 0.02 0.34 -0.75 4.34 4.09 2qpqB1 ARG 56 HB2 0.23 0.05 0.06 -0.04 1.90 2.20 2qpqB1 ARG 56 HB3 0.10 0.04 0.03 -0.04 1.80 1.93 2qpqB1 ARG 56 HG2 0.11 -0.01 -0.03 -0.04 1.67 1.70 2qpqB1 ARG 56 HG3 0.19 0.03 -0.04 -0.04 1.67 1.82 2qpqB1 ARG 56 HD2 0.06 -0.01 -0.08 -0.04 3.22 3.15 2qpqB1 ARG 56 HD3 0.06 -0.00 -0.07 -0.04 3.22 3.16 2qpqB1 LEU 57 H 0.05 0.44 -0.26 -0.55 8.37 8.06 2qpqB1 LEU 57 HA 0.03 0.01 0.37 -0.75 4.35 4.01 2qpqB1 LEU 57 HB2 0.04 0.05 0.10 -0.04 1.64 1.79 2qpqB1 LEU 57 HB3 0.04 0.12 0.11 -0.04 1.64 1.87 2qpqB1 LEU 57 HG 0.03 0.00 -0.18 -0.04 1.64 1.46 2qpqB1 LEU 57 HD13 0.02 -0.01 0.00 -0.04 0.93 0.91 2qpqB1 LEU 57 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 2qpqB1 VAL 58 H 0.07 0.47 -0.20 -0.55 8.24 8.03 2qpqB1 VAL 58 HA 0.04 0.02 0.44 -0.75 4.13 3.88 2qpqB1 VAL 58 HB 0.21 0.06 0.01 -0.04 2.12 2.36 2qpqB1 VAL 58 HG13 0.10 -0.01 -0.30 -0.04 0.97 0.72 2qpqB1 VAL 58 HG23 0.07 0.00 -0.15 -0.04 0.95 0.83 2qpqB1 ALA 59 H -0.04 0.59 -0.14 -0.55 8.40 8.27 2qpqB1 ALA 59 HA -0.47 0.06 0.44 -0.75 4.34 3.61 2qpqB1 ALA 59 HB3 -0.44 -0.03 0.07 -0.04 1.41 0.97 2qpqB1 ASP 60 H -0.03 0.34 -0.54 -0.55 8.40 7.62 2qpqB1 ASP 60 HA -0.04 0.09 0.77 -0.75 4.63 4.70 2qpqB1 ASP 60 HB2 0.01 0.12 0.09 -0.04 2.71 2.88 2qpqB1 ASP 60 HB3 0.00 -0.11 0.12 -0.04 2.70 2.67 2qpqB1 ARG 61 H -0.03 0.43 -0.29 -0.55 8.46 8.02 2qpqB1 ARG 61 HA 0.01 0.03 0.72 -0.75 4.34 4.35 2qpqB1 ARG 61 HB2 0.01 0.16 0.14 -0.04 1.90 2.17 2qpqB1 ARG 61 HB3 0.03 -0.10 0.12 -0.04 1.80 1.81 2qpqB1 ARG 61 HG2 0.02 0.30 0.00 -0.04 1.67 1.95 2qpqB1 ARG 61 HG3 0.04 -0.09 -0.02 -0.04 1.67 1.55 2qpqB1 ARG 61 HD2 0.04 -0.07 0.03 -0.04 3.22 3.18 2qpqB1 ARG 61 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 2qpqB1 ALA 62 H 0.03 0.04 0.15 -0.55 8.40 8.08 2qpqB1 ALA 62 HA 0.00 0.17 0.48 -0.75 4.34 4.24 2qpqB1 ALA 62 HB3 0.04 -0.01 0.09 -0.04 1.41 1.50 2qpqB1 PRO 63 HA -0.03 0.12 0.52 -0.51 4.44 4.54 2qpqB1 PRO 63 HB2 -0.04 0.07 -0.30 -0.04 2.28 1.97 2qpqB1 PRO 63 HB3 -0.04 -0.03 -0.07 -0.04 2.02 1.85 2qpqB1 PRO 63 HG2 -0.02 0.03 0.01 -0.04 2.03 2.01 2qpqB1 PRO 63 HG3 -0.02 0.04 0.02 -0.04 2.03 2.03 2qpqB1 PRO 63 HD2 0.00 0.05 0.10 -0.04 3.68 3.80 2qpqB1 PRO 63 HD3 -0.01 0.23 0.20 -0.04 3.65 4.02 2qpqB1 ASP 64 H 0.03 0.34 -0.17 -0.55 8.40 8.05 2qpqB1 ASP 64 HA -0.06 0.24 0.80 -0.75 4.63 4.85 2qpqB1 ASP 64 HB2 0.23 0.04 0.09 -0.04 2.71 3.02 2qpqB1 ASP 64 HB3 0.10 0.03 -0.10 -0.04 2.70 2.69 2qpqB1 GLY 65 H -0.05 0.13 0.10 -0.55 8.43 8.06 2qpqB1 GLY 65 HA2 -0.13 0.06 0.25 -0.51 4.01 3.68 2qpqB1 GLY 65 HA3 -0.52 0.19 0.48 -0.51 4.01 3.65 2qpqB1 TYR 66 H 0.14 0.00 -0.24 -0.55 8.29 7.64 2qpqB1 TYR 66 HA 0.17 0.21 0.77 -0.75 4.56 4.96 2qpqB1 TYR 66 HB2 0.09 -0.05 0.01 -0.04 3.06 3.07 2qpqB1 TYR 66 HB3 0.07 0.08 0.10 -0.04 2.98 3.19 2qpqB1 TYR 66 HD2 0.08 0.03 -0.13 -0.04 7.15 7.09 2qpqB1 TYR 66 HE2 0.00 -0.03 0.00 -0.04 6.85 6.79 2qpqB1 SER 67 H 0.11 0.05 -0.04 -0.55 8.46 8.03 2qpqB1 SER 67 HA 0.09 0.30 1.08 -0.75 4.49 5.21 2qpqB1 SER 67 HB2 0.06 0.04 0.14 -0.04 3.95 4.14 2qpqB1 SER 67 HB3 0.06 0.04 0.04 -0.04 3.93 4.04 2qpqB1 LEU 68 H 0.07 0.66 0.43 -0.55 8.37 8.98 2qpqB1 LEU 68 HA 0.06 0.33 1.02 -0.75 4.35 4.99 2qpqB1 LEU 68 HB2 0.06 -0.09 -0.02 -0.04 1.64 1.54 2qpqB1 LEU 68 HB3 0.06 -0.02 -0.01 -0.04 1.64 1.62 2qpqB1 LEU 68 HG 0.06 0.09 -0.43 -0.04 1.64 1.31 2qpqB1 LEU 68 HD13 0.08 0.02 -0.32 -0.04 0.93 0.67 2qpqB1 LEU 68 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.74 2qpqB1 LEU 69 H 0.05 0.61 0.37 -0.55 8.37 8.85 2qpqB1 LEU 69 HA 0.05 0.25 1.04 -0.75 4.35 4.93 2qpqB1 LEU 69 HB2 0.07 0.03 -0.06 -0.04 1.64 1.65 2qpqB1 LEU 69 HB3 -0.04 -0.09 0.10 -0.04 1.64 1.58 2qpqB1 LEU 69 HG -0.03 -0.01 -0.30 -0.04 1.64 1.26 2qpqB1 LEU 69 HD13 0.04 0.08 -0.24 -0.04 0.93 0.76 2qpqB1 LEU 69 HD23 -0.22 -0.01 -0.10 -0.04 0.89 0.52 2qpqB1 MET 70 H 0.06 0.90 0.37 -0.55 8.47 9.25 2qpqB1 MET 70 HA 0.08 0.28 1.01 -0.75 4.52 5.14 2qpqB1 MET 70 HB2 0.07 -0.00 0.00 -0.04 2.15 2.17 2qpqB1 MET 70 HB3 0.08 -0.12 0.16 -0.04 2.03 2.12 2qpqB1 MET 70 HG2 0.08 -0.04 -0.11 -0.04 2.63 2.53 2qpqB1 MET 70 HG3 0.12 0.01 -0.16 -0.04 2.56 2.48 2qpqB1 MET 70 HE3 0.10 0.00 -0.07 -0.04 2.10 2.09 2qpqB1 VAL 71 H 0.13 0.60 0.40 -0.55 8.24 8.82 2qpqB1 VAL 71 HA 0.16 0.09 0.90 -0.75 4.13 4.52 2qpqB1 VAL 71 HB 0.10 0.10 0.08 -0.04 2.12 2.36 2qpqB1 VAL 71 HG13 -0.27 0.02 -0.22 -0.04 0.97 0.46 2qpqB1 VAL 71 HG23 0.16 0.01 -0.13 -0.04 0.95 0.94 2qpqB1 ASN 72 H 0.11 0.10 0.16 -0.55 8.53 8.36 2qpqB1 ASN 72 HA -0.27 0.43 0.93 -0.75 4.76 5.09 2qpqB1 ASN 72 HB2 -0.26 -0.19 0.11 -0.04 2.88 2.49 2qpqB1 ASN 72 HB3 -0.49 -0.05 0.29 -0.04 2.79 2.50 2qpqB1 ASN 72 HD21 -0.17 0.05 -0.05 -0.04 7.03 6.82 2qpqB1 ASN 72 HD22 -0.14 0.16 0.14 -0.04 7.74 7.85 2qpqB1 SER 73 H -0.89 0.38 0.24 -0.55 8.46 7.64 2qpqB1 SER 73 HA -2.51 0.13 0.57 -0.75 4.49 1.92 2qpqB1 SER 73 HB2 -0.66 -0.05 0.25 -0.04 3.95 3.45 2qpqB1 SER 73 HB3 -0.47 0.07 -0.05 -0.04 3.93 3.45 2qpqB1 SER 74 H -0.35 0.04 -0.19 -0.55 8.46 7.42 2qpqB1 SER 74 HA -0.11 0.11 0.46 -0.75 4.49 4.21 2qpqB1 SER 74 HB2 -0.11 -0.07 0.14 -0.04 3.95 3.86 2qpqB1 SER 74 HB3 0.13 -0.04 0.05 -0.04 3.93 4.03 2qpqB1 PHE 75 H 0.13 0.26 -0.27 -0.55 8.34 7.91 2qpqB1 PHE 75 HA 0.05 0.12 0.53 -0.75 4.62 4.57 2qpqB1 PHE 75 HB2 0.03 -0.07 0.12 -0.04 3.15 3.19 2qpqB1 PHE 75 HB3 0.08 0.12 0.07 -0.04 3.06 3.29 2qpqB1 PHE 75 HD2 0.02 -0.01 -0.14 -0.04 7.28 7.10 2qpqB1 PHE 75 HE2 -0.62 0.04 -0.10 -0.04 7.38 6.66 2qpqB1 PHE 75 HZ -0.61 0.10 -0.06 -0.04 7.32 6.72 2qpqB1 ALA 76 H 0.14 0.37 -0.39 -0.55 8.40 7.98 2qpqB1 ALA 76 HA 0.20 0.10 0.39 -0.75 4.34 4.27 2qpqB1 ALA 76 HB3 0.54 0.03 -0.01 -0.04 1.41 1.93 2qpqB1 VAL 77 H 0.03 0.15 -0.36 -0.55 8.24 7.51 2qpqB1 VAL 77 HA 0.05 0.13 0.68 -0.75 4.13 4.24 2qpqB1 VAL 77 HB -0.06 0.12 0.12 -0.04 2.12 2.26 2qpqB1 VAL 77 HG13 -0.13 0.00 -0.07 -0.04 0.97 0.73 2qpqB1 VAL 77 HG23 -0.57 -0.02 -0.13 -0.04 0.95 0.19 2qpqB1 ASN 78 H 0.04 0.36 -0.08 -0.55 8.53 8.30 2qpqB1 ASN 78 HA 0.31 -0.04 0.34 -0.75 4.76 4.61 2qpqB1 ASN 78 HB2 -0.08 0.19 0.14 -0.04 2.88 3.09 2qpqB1 ASN 78 HB3 -0.09 -0.07 -0.01 -0.04 2.79 2.57 2qpqB1 ASN 78 HD21 0.06 0.43 0.06 -0.04 7.03 7.54 2qpqB1 ASN 78 HD22 -0.02 -0.08 0.01 -0.04 7.74 7.61 2qpqB1 PRO 79 HA -0.01 0.06 0.32 -0.51 4.44 4.30 2qpqB1 PRO 79 HB2 0.03 0.07 -0.04 -0.04 2.28 2.30 2qpqB1 PRO 79 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.01 2qpqB1 PRO 79 HG2 -0.02 0.03 0.02 -0.04 2.03 2.01 2qpqB1 PRO 79 HG3 -0.12 -0.02 0.03 -0.04 2.03 1.88 2qpqB1 PRO 79 HD2 0.05 0.22 -0.57 -0.04 3.68 3.34 2qpqB1 PRO 79 HD3 -0.08 0.31 -0.03 -0.04 3.65 3.80 2qpqB1 GLY 80 H 0.07 0.27 -0.32 -0.55 8.43 7.90 2qpqB1 GLY 80 HA2 0.03 0.10 0.57 -0.51 4.01 4.20 2qpqB1 GLY 80 HA3 0.04 -0.02 0.29 -0.51 4.01 3.82 2qpqB1 VAL 81 H 0.07 0.25 -0.16 -0.55 8.24 7.85 2qpqB1 VAL 81 HA -0.06 0.51 0.87 -0.75 4.13 4.70 2qpqB1 VAL 81 HB -0.16 -0.19 -0.08 -0.04 2.12 1.65 2qpqB1 VAL 81 HG13 -0.04 0.04 -0.16 -0.04 0.97 0.77 2qpqB1 VAL 81 HG23 -0.02 0.05 -0.09 -0.04 0.95 0.85 2qpqB1 PHE 82 H 0.17 0.44 -0.11 -0.55 8.34 8.29 2qpqB1 PHE 82 HA -0.03 -0.10 0.95 -0.75 4.62 4.69 2qpqB1 PHE 82 HB2 -0.08 0.17 0.04 -0.04 3.15 3.24 2qpqB1 PHE 82 HB3 -0.07 0.09 -0.08 -0.04 3.06 2.97 2qpqB1 PHE 82 HD2 -0.04 0.16 0.09 -0.04 7.28 7.44 2qpqB1 PHE 82 HE2 -0.01 -0.03 -0.04 -0.04 7.38 7.25 2qpqB1 PHE 82 HZ -0.02 -0.13 -0.15 -0.04 7.32 6.99 2qpqB1 ARG 83 H 0.05 0.05 0.13 -0.55 8.46 8.14 2qpqB1 ARG 83 HA 0.01 0.15 0.29 -0.75 4.34 4.03 2qpqB1 ARG 83 HB2 0.02 -0.07 0.15 -0.04 1.90 1.95 2qpqB1 ARG 83 HB3 0.01 -0.01 -0.04 -0.04 1.80 1.72 2qpqB1 ARG 83 HG2 -0.00 -0.01 0.00 -0.04 1.67 1.62 2qpqB1 ARG 83 HG3 -0.01 0.05 -0.04 -0.04 1.67 1.62 2qpqB1 ARG 83 HD2 -0.03 0.16 -0.01 -0.04 3.22 3.31 2qpqB1 ARG 83 HD3 -0.01 -0.07 0.00 -0.04 3.22 3.10 2qpqB1 ASN 84 H 0.07 0.10 -0.02 -0.55 8.53 8.13 2qpqB1 ASN 84 HA -0.02 0.19 0.74 -0.75 4.76 4.92 2qpqB1 ASN 84 HB2 0.01 -0.08 0.03 -0.04 2.88 2.80 2qpqB1 ASN 84 HB3 -0.02 0.02 -0.07 -0.04 2.79 2.68 2qpqB1 ASN 84 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 2qpqB1 ASN 84 HD22 -0.02 0.03 0.10 -0.04 7.74 7.82 2qpqB1 LEU 85 H -0.12 0.29 0.11 -0.55 8.37 8.11 2qpqB1 LEU 85 HA -0.33 0.15 0.77 -0.75 4.35 4.18 2qpqB1 LEU 85 HB2 -0.23 0.07 -0.02 -0.04 1.64 1.42 2qpqB1 LEU 85 HB3 -0.47 0.12 0.13 -0.04 1.64 1.38 2qpqB1 LEU 85 HG -1.40 -0.05 -0.03 -0.04 1.64 0.12 2qpqB1 LEU 85 HD13 -0.42 0.01 -0.05 -0.04 0.93 0.43 2qpqB1 LEU 85 HD23 -0.28 0.01 -0.05 -0.04 0.89 0.53 2qpqB1 PRO 86 HA -0.06 0.12 0.42 -0.51 4.44 4.41 2qpqB1 PRO 86 HB2 0.07 0.04 0.12 -0.04 2.28 2.47 2qpqB1 PRO 86 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 2qpqB1 PRO 86 HG2 0.16 0.04 -0.06 -0.04 2.03 2.13 2qpqB1 PRO 86 HG3 0.00 -0.00 -0.01 -0.04 2.03 1.98 2qpqB1 PRO 86 HD2 -0.47 0.09 0.12 -0.04 3.68 3.39 2qpqB1 PRO 86 HD3 -0.18 0.15 0.08 -0.04 3.65 3.66 2qpqB1 PHE 87 H -0.50 0.31 -0.68 -0.55 8.34 6.93 2qpqB1 PHE 87 HA 0.01 0.12 0.51 -0.75 4.62 4.50 2qpqB1 PHE 87 HB2 0.07 -0.02 -0.06 -0.04 3.15 3.11 2qpqB1 PHE 87 HB3 0.06 0.14 -0.20 -0.04 3.06 3.01 2qpqB1 PHE 87 HD2 0.19 -0.02 -0.57 -0.04 7.28 6.84 2qpqB1 PHE 87 HE2 -0.10 0.02 -0.10 -0.04 7.38 7.16 2qpqB1 PHE 87 HZ -0.19 0.02 -0.10 -0.04 7.32 7.01 2qpqB1 ASP 88 H 0.22 0.18 0.08 -0.55 8.40 8.33 2qpqB1 ASP 88 HA 0.10 0.28 0.86 -0.75 4.63 5.12 2qpqB1 ASP 88 HB2 0.07 0.12 0.09 -0.04 2.71 2.95 2qpqB1 ASP 88 HB3 0.10 -0.05 0.24 -0.04 2.70 2.94 2qpqB1 PRO 89 HA 0.60 0.07 0.17 -0.51 4.44 4.77 2qpqB1 PRO 89 HB2 0.03 0.06 -0.07 -0.04 2.28 2.26 2qpqB1 PRO 89 HB3 -0.01 0.06 0.03 -0.04 2.02 2.06 2qpqB1 PRO 89 HG2 0.07 -0.01 0.05 -0.04 2.03 2.10 2qpqB1 PRO 89 HG3 -0.01 0.10 0.06 -0.04 2.03 2.14 2qpqB1 PRO 89 HD2 0.06 0.09 0.27 -0.04 3.68 4.06 2qpqB1 PRO 89 HD3 -0.02 0.27 0.10 -0.04 3.65 3.97 2qpqB1 LYS 90 H 0.18 0.00 -0.36 -0.55 8.42 7.68 2qpqB1 LYS 90 HA 0.18 0.20 0.73 -0.75 4.32 4.68 2qpqB1 LYS 90 HB2 0.08 -0.05 0.05 -0.04 1.87 1.91 2qpqB1 LYS 90 HB3 0.07 0.03 -0.02 -0.04 1.79 1.84 2qpqB1 LYS 90 HG2 0.10 0.04 -0.05 -0.04 1.46 1.50 2qpqB1 LYS 90 HG3 0.09 -0.02 -0.05 -0.04 1.46 1.44 2qpqB1 LYS 90 HD2 0.05 0.00 -0.01 -0.04 1.69 1.69 2qpqB1 LYS 90 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.67 2qpqB1 LYS 90 HE2 0.05 0.01 0.05 -0.04 2.99 3.05 2qpqB1 LYS 90 HE3 0.04 0.02 -0.02 -0.04 2.99 3.00 2qpqB1 LYS 91 H 0.13 -0.04 -0.04 -0.55 8.42 7.92 2qpqB1 LYS 91 HA 0.05 0.22 0.64 -0.75 4.32 4.47 2qpqB1 LYS 91 HB2 0.05 -0.05 0.12 -0.04 1.87 1.95 2qpqB1 LYS 91 HB3 0.02 0.04 0.07 -0.04 1.79 1.88 2qpqB1 LYS 91 HG2 0.04 -0.05 -0.13 -0.04 1.46 1.28 2qpqB1 LYS 91 HG3 0.04 -0.01 0.01 -0.04 1.46 1.46 2qpqB1 LYS 91 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 2qpqB1 LYS 91 HD3 0.02 0.00 -0.03 -0.04 1.68 1.63 2qpqB1 LYS 91 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2qpqB1 LYS 91 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2qpqB1 ASP 92 H 0.14 0.63 0.10 -0.55 8.40 8.72 2qpqB1 ASP 92 HA -0.14 0.10 0.49 -0.75 4.63 4.33 2qpqB1 ASP 92 HB2 -0.11 0.09 0.04 -0.04 2.71 2.69 2qpqB1 ASP 92 HB3 -0.47 0.04 0.18 -0.04 2.70 2.41 2qpqB1 PHE 93 H 0.17 0.27 -0.55 -0.55 8.34 7.67 2qpqB1 PHE 93 HA -0.03 0.26 0.88 -0.75 4.62 4.97 2qpqB1 PHE 93 HB2 0.05 0.07 -0.14 -0.04 3.15 3.09 2qpqB1 PHE 93 HB3 -0.10 -0.04 -0.07 -0.04 3.06 2.80 2qpqB1 PHE 93 HD2 0.06 0.04 -0.25 -0.04 7.28 7.09 2qpqB1 PHE 93 HE2 -0.34 -0.06 -0.21 -0.04 7.38 6.73 2qpqB1 PHE 93 HZ -0.75 0.01 -0.24 -0.04 7.32 6.30 2qpqB1 ALA 94 H 0.07 0.62 0.11 -0.55 8.40 8.66 2qpqB1 ALA 94 HA -0.02 0.10 0.75 -0.75 4.34 4.42 2qpqB1 ALA 94 HB3 -0.02 0.05 -0.07 -0.04 1.41 1.32 2qpqB1 ALA 95 H -0.12 0.11 0.09 -0.55 8.40 7.93 2qpqB1 ALA 95 HA -0.17 0.05 0.41 -0.75 4.34 3.87 2qpqB1 ALA 95 HB3 -0.44 0.02 -0.16 -0.04 1.41 0.79 2qpqB1 VAL 96 H 0.12 0.77 0.43 -0.55 8.24 9.01 2qpqB1 VAL 96 HA 0.07 0.14 0.92 -0.75 4.13 4.51 2qpqB1 VAL 96 HB 0.10 -0.00 0.08 -0.04 2.12 2.26 2qpqB1 VAL 96 HG13 0.11 0.03 -0.17 -0.04 0.97 0.90 2qpqB1 VAL 96 HG23 0.03 -0.01 -0.20 -0.04 0.95 0.74 2qpqB1 ILE 97 H 0.27 0.21 0.26 -0.55 8.25 8.45 2qpqB1 ILE 97 HA 0.02 0.36 0.74 -0.75 4.18 4.56 2qpqB1 ILE 97 HB 0.28 0.11 -0.36 -0.04 1.89 1.87 2qpqB1 ILE 97 HG12 -0.02 0.08 -0.35 -0.04 1.49 1.16 2qpqB1 ILE 97 HG13 0.26 0.04 -0.14 -0.04 1.21 1.33 2qpqB1 ILE 97 HG23 0.05 -0.03 -0.11 -0.04 0.93 0.80 2qpqB1 ILE 97 HD13 -0.04 0.00 -0.13 -0.04 0.88 0.68 2qpqB1 ASN 98 H -0.62 0.40 0.20 -0.55 8.53 7.96 2qpqB1 ASN 98 HA -0.53 0.09 0.86 -0.75 4.76 4.42 2qpqB1 ASN 98 HB2 -1.72 -0.01 0.04 -0.04 2.88 1.14 2qpqB1 ASN 98 HB3 -0.67 -0.05 0.14 -0.04 2.79 2.17 2qpqB1 ASN 98 HD21 -1.34 0.06 -0.16 -0.04 7.03 5.56 2qpqB1 ASN 98 HD22 -0.55 -0.03 -0.08 -0.04 7.74 7.05 2qpqB1 VAL 99 H -0.08 1.05 0.56 -0.55 8.24 9.22 2qpqB1 VAL 99 HA -0.07 0.33 1.00 -0.75 4.13 4.64 2qpqB1 VAL 99 HB -0.04 -0.02 0.13 -0.04 2.12 2.14 2qpqB1 VAL 99 HG13 -0.03 -0.00 -0.19 -0.04 0.97 0.71 2qpqB1 VAL 99 HG23 -0.01 0.00 -0.06 -0.04 0.95 0.84 2qpqB1 ALA 100 H -0.05 0.14 0.13 -0.55 8.40 8.07 2qpqB1 ALA 100 HA 0.12 0.09 0.48 -0.75 4.34 4.27 2qpqB1 ALA 100 HB3 0.07 0.06 -0.14 -0.04 1.41 1.35 2qpqB1 TYR 101 H 0.34 0.25 0.16 -0.55 8.29 8.48 2qpqB1 TYR 101 HA 0.32 0.33 0.91 -0.75 4.56 5.37 2qpqB1 TYR 101 HB2 0.12 0.00 0.17 -0.04 3.06 3.32 2qpqB1 TYR 101 HB3 0.11 -0.05 -0.09 -0.04 2.98 2.91 2qpqB1 TYR 101 HD2 0.15 0.11 -0.32 -0.04 7.15 7.04 2qpqB1 TYR 101 HE2 0.20 0.02 -0.10 -0.04 6.85 6.93 2qpqB1 VAL 102 H 0.33 0.66 0.26 -0.55 8.24 8.93 2qpqB1 VAL 102 HA -0.14 0.34 0.77 -0.75 4.13 4.35 2qpqB1 VAL 102 HB 0.12 -0.04 0.20 -0.04 2.12 2.36 2qpqB1 VAL 102 HG13 -0.12 0.04 0.08 -0.04 0.97 0.94 2qpqB1 VAL 102 HG23 -0.71 0.03 -0.08 -0.04 0.95 0.16 2qpqB1 PRO 103 HA 0.05 0.05 0.93 -0.51 4.44 4.96 2qpqB1 PRO 103 HB2 0.04 0.08 0.21 -0.04 2.28 2.57 2qpqB1 PRO 103 HB3 0.03 0.02 0.24 -0.04 2.02 2.27 2qpqB1 PRO 103 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 2qpqB1 PRO 103 HG3 0.01 0.08 0.08 -0.04 2.03 2.15 2qpqB1 PRO 103 HD2 -0.04 0.15 0.28 -0.04 3.68 4.03 2qpqB1 PRO 103 HD3 0.02 0.16 0.07 -0.04 3.65 3.86 2qpqB1 SER 104 H 0.04 0.13 0.18 -0.55 8.46 8.28 2qpqB1 SER 104 HA -0.02 0.23 1.06 -0.75 4.49 5.01 2qpqB1 SER 104 HB2 -0.00 -0.02 0.00 -0.04 3.95 3.89 2qpqB1 SER 104 HB3 -0.10 0.11 -0.03 -0.04 3.93 3.87 2qpqB1 VAL 105 H -0.04 0.62 0.23 -0.55 8.24 8.50 2qpqB1 VAL 105 HA 0.12 0.30 0.90 -0.75 4.13 4.70 2qpqB1 VAL 105 HB 0.06 0.08 -0.07 -0.04 2.12 2.15 2qpqB1 VAL 105 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 2qpqB1 VAL 105 HG23 0.01 -0.02 -0.22 -0.04 0.95 0.67 2qpqB1 PHE 106 H 0.35 0.53 0.22 -0.55 8.34 8.89 2qpqB1 PHE 106 HA -0.00 0.25 0.89 -0.75 4.62 5.00 2qpqB1 PHE 106 HB2 -0.05 -0.09 0.15 -0.04 3.15 3.12 2qpqB1 PHE 106 HB3 -0.05 0.07 -0.06 -0.04 3.06 2.98 2qpqB1 PHE 106 HD2 -0.08 0.03 -0.19 -0.04 7.28 7.00 2qpqB1 PHE 106 HE2 -0.13 0.00 -0.21 -0.04 7.38 7.00 2qpqB1 PHE 106 HZ -0.05 0.13 -0.29 -0.04 7.32 7.07 2qpqB1 VAL 107 H 0.05 0.72 0.34 -0.55 8.24 8.80 2qpqB1 VAL 107 HA 0.08 0.30 1.12 -0.75 4.13 4.87 2qpqB1 VAL 107 HB 0.03 0.10 -0.16 -0.04 2.12 2.05 2qpqB1 VAL 107 HG13 0.04 -0.03 -0.37 -0.04 0.97 0.57 2qpqB1 VAL 107 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 2qpqB1 VAL 108 H 0.07 0.63 0.33 -0.55 8.24 8.71 2qpqB1 VAL 108 HA 0.09 0.19 0.81 -0.75 4.13 4.45 2qpqB1 VAL 108 HB 0.14 0.09 0.19 -0.04 2.12 2.50 2qpqB1 VAL 108 HG13 0.20 0.01 -0.06 -0.04 0.97 1.07 2qpqB1 VAL 108 HG23 0.10 0.05 -0.06 -0.04 0.95 0.99 2qpqB1 PRO 109 HA 0.02 0.13 0.70 -0.51 4.44 4.77 2qpqB1 PRO 109 HB2 0.01 0.11 -0.05 -0.04 2.28 2.31 2qpqB1 PRO 109 HB3 0.00 0.19 0.16 -0.04 2.02 2.34 2qpqB1 PRO 109 HG2 0.02 -0.02 0.14 -0.04 2.03 2.13 2qpqB1 PRO 109 HG3 0.01 0.22 0.20 -0.04 2.03 2.41 2qpqB1 PRO 109 HD2 0.05 0.07 0.25 -0.04 3.68 4.02 2qpqB1 PRO 109 HD3 0.06 0.04 0.11 -0.04 3.65 3.82 2qpqB1 ALA 110 H 0.03 0.29 0.00 -0.55 8.40 8.17 2qpqB1 ALA 110 HA 0.03 -0.08 0.42 -0.75 4.34 3.95 2qpqB1 ALA 110 HB3 0.02 0.06 0.02 -0.04 1.41 1.47 2qpqB1 GLY 111 H 0.01 0.07 0.13 -0.55 8.43 8.10 2qpqB1 GLY 111 HA2 -0.00 -0.00 0.29 -0.51 4.01 3.78 2qpqB1 GLY 111 HA3 -0.00 0.02 0.43 -0.51 4.01 3.95 2qpqB1 SER 112 H 0.01 0.17 -0.11 -0.55 8.46 7.98 2qpqB1 SER 112 HA -0.06 0.09 0.67 -0.75 4.49 4.44 2qpqB1 SER 112 HB2 0.02 0.08 0.16 -0.04 3.95 4.17 2qpqB1 SER 112 HB3 0.05 0.09 0.10 -0.04 3.93 4.13 2qpqB1 LYS 113 H -0.21 0.18 0.12 -0.55 8.42 7.96 2qpqB1 LYS 113 HA -0.10 0.09 0.46 -0.75 4.32 4.01 2qpqB1 LYS 113 HB2 -0.18 -0.01 0.08 -0.04 1.87 1.71 2qpqB1 LYS 113 HB3 -0.17 0.04 0.12 -0.04 1.79 1.73 2qpqB1 LYS 113 HG2 -0.45 0.03 0.07 -0.04 1.46 1.07 2qpqB1 LYS 113 HG3 -1.19 -0.01 -0.13 -0.04 1.46 0.09 2qpqB1 LYS 113 HD2 -0.43 0.01 -0.05 -0.04 1.69 1.19 2qpqB1 LYS 113 HD3 -0.20 -0.02 -0.04 -0.04 1.68 1.38 2qpqB1 LYS 113 HE2 -0.07 -0.01 0.00 -0.04 2.99 2.87 2qpqB1 LYS 113 HE3 -0.13 0.00 0.02 -0.04 2.99 2.84 2qpqB1 TYR 114 H -0.17 0.05 -0.60 -0.55 8.29 7.02 2qpqB1 TYR 114 HA 0.00 0.05 0.65 -0.75 4.56 4.51 2qpqB1 TYR 114 HB2 0.02 0.04 0.08 -0.04 3.06 3.15 2qpqB1 TYR 114 HB3 0.00 0.00 -0.04 -0.04 2.98 2.90 2qpqB1 TYR 114 HD2 0.02 0.04 -0.15 -0.04 7.15 7.01 2qpqB1 TYR 114 HE2 0.03 0.06 -0.05 -0.04 6.85 6.85 2qpqB1 LYS 115 H 0.08 0.19 0.11 -0.55 8.42 8.24 2qpqB1 LYS 115 HA 0.05 0.19 0.60 -0.75 4.32 4.40 2qpqB1 LYS 115 HB2 0.03 -0.06 0.03 -0.04 1.87 1.82 2qpqB1 LYS 115 HB3 0.02 0.01 0.08 -0.04 1.79 1.85 2qpqB1 LYS 115 HG2 0.02 0.02 0.01 -0.04 1.46 1.46 2qpqB1 LYS 115 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.41 2qpqB1 LYS 115 HD2 0.02 -0.09 -0.56 -0.04 1.69 1.02 2qpqB1 LYS 115 HD3 -0.00 0.03 -0.13 -0.04 1.68 1.54 2qpqB1 LYS 115 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 2qpqB1 LYS 115 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2qpqB1 THR 116 H 0.06 0.05 -0.06 -0.55 8.28 7.78 2qpqB1 THR 116 HA -0.00 0.33 0.83 -0.75 4.39 4.79 2qpqB1 THR 116 HB -0.03 0.03 0.15 -0.04 4.32 4.44 2qpqB1 THR 116 HG23 0.00 0.04 -0.19 -0.04 1.22 1.03 2qpqB1 LEU 117 H -0.07 0.37 0.17 -0.55 8.37 8.29 2qpqB1 LEU 117 HA -0.17 0.06 0.56 -0.75 4.35 4.05 2qpqB1 LEU 117 HB2 -0.19 0.21 0.06 -0.04 1.64 1.68 2qpqB1 LEU 117 HB3 -0.16 0.05 0.08 -0.04 1.64 1.57 2qpqB1 LEU 117 HG -0.30 -0.02 -0.11 -0.04 1.64 1.17 2qpqB1 LEU 117 HD13 -0.55 -0.02 -0.09 -0.04 0.93 0.24 2qpqB1 LEU 117 HD23 -0.39 0.03 -0.07 -0.04 0.89 0.42 2qpqB1 GLY 118 H -0.07 0.14 -0.11 -0.55 8.43 7.83 2qpqB1 GLY 118 HA2 -0.08 0.15 0.31 -0.51 4.01 3.88 2qpqB1 GLY 118 HA3 -0.05 0.09 0.27 -0.51 4.01 3.81 2qpqB1 GLU 119 H -0.01 0.08 -0.32 -0.55 8.60 7.80 2qpqB1 GLU 119 HA 0.03 0.11 0.51 -0.75 4.29 4.19 2qpqB1 GLU 119 HB2 0.10 -0.09 0.16 -0.04 2.09 2.21 2qpqB1 GLU 119 HB3 0.17 0.10 0.03 -0.04 1.99 2.26 2qpqB1 GLU 119 HG2 0.05 0.07 0.05 -0.04 2.34 2.46 2qpqB1 GLU 119 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.26 2qpqB1 LEU 120 H -0.10 0.34 -0.12 -0.55 8.37 7.95 2qpqB1 LEU 120 HA -0.67 0.04 0.48 -0.75 4.35 3.44 2qpqB1 LEU 120 HB2 -0.30 0.04 0.11 -0.04 1.64 1.45 2qpqB1 LEU 120 HB3 -0.25 0.15 0.12 -0.04 1.64 1.62 2qpqB1 LEU 120 HG -0.32 -0.01 -0.07 -0.04 1.64 1.20 2qpqB1 LEU 120 HD13 -0.18 -0.01 -0.18 -0.04 0.93 0.52 2qpqB1 LEU 120 HD23 -0.72 -0.00 -0.07 -0.04 0.89 0.06 2qpqB1 MET 121 H -0.14 0.65 -0.09 -0.55 8.47 8.33 2qpqB1 MET 121 HA -0.11 0.02 0.30 -0.75 4.52 3.98 2qpqB1 MET 121 HB2 -0.10 0.03 0.03 -0.04 2.15 2.06 2qpqB1 MET 121 HB3 -0.10 0.08 -0.07 -0.04 2.03 1.91 2qpqB1 MET 121 HG2 -0.19 -0.04 -0.12 -0.04 2.63 2.25 2qpqB1 MET 121 HG3 -0.20 0.10 -0.05 -0.04 2.56 2.37 2qpqB1 MET 121 HE3 -0.14 0.01 -0.27 -0.04 2.10 1.65 2qpqB1 ALA 122 H -0.04 0.47 -0.24 -0.55 8.40 8.04 2qpqB1 ALA 122 HA -0.01 0.06 0.46 -0.75 4.34 4.10 2qpqB1 ALA 122 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 2qpqB1 ALA 123 H 0.01 0.51 -0.22 -0.55 8.40 8.16 2qpqB1 ALA 123 HA 0.07 -0.02 0.40 -0.75 4.34 4.03 2qpqB1 ALA 123 HB3 0.14 0.03 0.10 -0.04 1.41 1.64 2qpqB1 ALA 124 H -0.02 0.34 -0.48 -0.55 8.40 7.69 2qpqB1 ALA 124 HA 0.05 0.05 0.44 -0.75 4.34 4.13 2qpqB1 ALA 124 HB3 -0.02 -0.03 -0.01 -0.04 1.41 1.31 2qpqB1 LYS 125 H 0.03 0.30 -0.42 -0.55 8.42 7.78 2qpqB1 LYS 125 HA 0.04 0.16 0.39 -0.75 4.32 4.16 2qpqB1 LYS 125 HB2 0.03 0.16 0.16 -0.04 1.87 2.17 2qpqB1 LYS 125 HB3 0.04 -0.11 0.01 -0.04 1.79 1.70 2qpqB1 LYS 125 HG2 -0.02 0.09 0.00 -0.04 1.46 1.49 2qpqB1 LYS 125 HG3 -0.01 -0.12 0.03 -0.04 1.46 1.32 2qpqB1 LYS 125 HD2 0.01 -0.16 0.05 -0.04 1.69 1.55 2qpqB1 LYS 125 HD3 0.01 0.11 0.16 -0.04 1.68 1.92 2qpqB1 LYS 125 HE2 -0.02 -0.06 0.07 -0.04 2.99 2.94 2qpqB1 LYS 125 HE3 -0.04 0.25 0.01 -0.04 2.99 3.16 2qpqB1 GLN 126 H 0.08 0.08 -0.19 -0.55 8.47 7.90 2qpqB1 GLN 126 HA 0.05 0.05 0.55 -0.75 4.36 4.26 2qpqB1 GLN 126 HB2 0.05 0.03 -0.05 -0.04 2.15 2.14 2qpqB1 GLN 126 HB3 0.02 -0.09 -0.07 -0.04 2.02 1.84 2qpqB1 GLN 126 HG2 0.03 -0.02 0.01 -0.04 2.40 2.37 2qpqB1 GLN 126 HG3 0.03 0.01 0.00 -0.04 2.39 2.39 2qpqB1 GLN 126 HE21 0.03 0.21 0.04 -0.04 6.97 7.21 2qpqB1 GLN 126 HE22 0.04 -0.02 -0.10 -0.04 7.69 7.57 2qpqB1 THR 127 H -0.06 0.07 0.12 -0.55 8.28 7.86 2qpqB1 THR 127 HA -0.67 0.21 0.39 -0.75 4.39 3.57 2qpqB1 THR 127 HB -0.34 0.03 0.08 -0.04 4.32 4.05 2qpqB1 THR 127 HG23 -0.25 0.01 0.04 -0.04 1.22 0.99 2qpqB1 ASN 128 H -0.03 0.01 -0.25 -0.55 8.53 7.70 2qpqB1 ASN 128 HA -0.01 0.28 0.78 -0.75 4.76 5.05 2qpqB1 ASN 128 HB2 -0.01 -0.08 0.11 -0.04 2.88 2.86 2qpqB1 ASN 128 HB3 -0.00 -0.00 0.11 -0.04 2.79 2.86 2qpqB1 ASN 128 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.94 2qpqB1 ASN 128 HD22 -0.00 0.07 0.07 -0.04 7.74 7.83 2qpqB1 THR 129 H 0.05 0.40 -0.24 -0.55 8.28 7.94 2qpqB1 THR 129 HA 0.05 0.05 0.72 -0.75 4.39 4.45 2qpqB1 THR 129 HB 0.07 0.03 -0.03 -0.04 4.32 4.36 2qpqB1 THR 129 HG23 0.11 0.01 -0.04 -0.04 1.22 1.26 2qpqB1 GLN 130 H 0.06 0.13 0.13 -0.55 8.47 8.24 2qpqB1 GLN 130 HA 0.05 0.18 0.49 -0.75 4.36 4.32 2qpqB1 GLN 130 HB2 0.04 -0.00 0.07 -0.04 2.15 2.21 2qpqB1 GLN 130 HB3 0.05 -0.02 0.07 -0.04 2.02 2.08 2qpqB1 GLN 130 HG2 0.04 -0.02 0.06 -0.04 2.40 2.44 2qpqB1 GLN 130 HG3 0.04 0.05 0.12 -0.04 2.39 2.56 2qpqB1 GLN 130 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 2qpqB1 GLN 130 HE22 0.02 0.03 -0.00 -0.04 7.69 7.70 2qpqB1 VAL 131 H 0.09 0.03 -0.45 -0.55 8.24 7.36 2qpqB1 VAL 131 HA 0.12 0.08 0.63 -0.75 4.13 4.21 2qpqB1 VAL 131 HB 0.14 -0.01 -0.01 -0.04 2.12 2.20 2qpqB1 VAL 131 HG13 0.07 -0.01 -0.16 -0.04 0.97 0.83 2qpqB1 VAL 131 HG23 0.04 0.01 -0.21 -0.04 0.95 0.75 2qpqB1 THR 132 H 0.13 0.19 0.27 -0.55 8.28 8.32 2qpqB1 THR 132 HA 0.15 0.38 0.95 -0.75 4.39 5.11 2qpqB1 THR 132 HB 0.04 -0.06 0.02 -0.04 4.32 4.27 2qpqB1 THR 132 HG23 0.04 0.03 -0.15 -0.04 1.22 1.10 2qpqB1 TYR 133 H 0.02 0.45 0.28 -0.55 8.29 8.48 2qpqB1 TYR 133 HA 0.09 0.43 0.68 -0.75 4.56 5.00 2qpqB1 TYR 133 HB2 0.06 -0.10 -0.16 -0.04 3.06 2.81 2qpqB1 TYR 133 HB3 0.10 0.07 -0.35 -0.04 2.98 2.75 2qpqB1 TYR 133 HD2 0.08 0.06 -0.42 -0.04 7.15 6.82 2qpqB1 TYR 133 HE2 0.05 0.10 -0.21 -0.04 6.85 6.76 2qpqB1 GLY 134 H 0.16 0.31 0.40 -0.55 8.43 8.75 2qpqB1 GLY 134 HA2 0.08 0.47 0.91 -0.51 4.01 4.96 2qpqB1 GLY 134 HA3 0.21 -0.01 0.40 -0.51 4.01 4.10 2qpqB1 SER 135 H 0.15 0.15 0.22 -0.55 8.46 8.43 2qpqB1 SER 135 HA 0.09 0.50 0.87 -0.75 4.49 5.20 2qpqB1 SER 135 HB2 0.13 -0.26 0.09 -0.04 3.95 3.87 2qpqB1 SER 135 HB3 0.21 0.18 -0.21 -0.04 3.93 4.07 2qpqB1 CYS 136 H 0.05 0.17 0.13 -0.55 8.50 8.30 2qpqB1 CYS 136 HA 0.05 -0.09 0.68 -0.75 4.58 4.46 2qpqB1 CYS 136 HB2 0.01 -0.04 0.07 -0.04 2.97 2.97 2qpqB1 CYS 136 HB3 0.03 0.13 -0.02 -0.04 2.97 3.06 2qpqB1 GLY 137 H 0.09 0.04 -0.27 -0.55 8.43 7.74 2qpqB1 GLY 137 HA2 0.04 0.22 0.27 -0.51 4.01 4.03 2qpqB1 GLY 137 HA3 0.07 0.19 0.73 -0.51 4.01 4.49 2qpqB1 ASN 138 H 0.02 0.21 0.15 -0.55 8.53 8.36 2qpqB1 ASN 138 HA 0.06 0.07 0.71 -0.75 4.76 4.85 2qpqB1 ASN 138 HB2 -0.00 -0.02 0.18 -0.04 2.88 2.99 2qpqB1 ASN 138 HB3 0.02 0.10 -0.02 -0.04 2.79 2.85 2qpqB1 ASN 138 HD21 -0.02 0.07 0.05 -0.04 7.03 7.09 2qpqB1 ASN 138 HD22 0.02 0.08 0.04 -0.04 7.74 7.84 2qpqB1 GLY 139 H 0.52 0.18 0.13 -0.55 8.43 8.72 2qpqB1 GLY 139 HA2 0.00 0.08 0.23 -0.51 4.01 3.82 2qpqB1 GLY 139 HA3 0.03 0.13 0.26 -0.51 4.01 3.92 2qpqB1 THR 140 H 0.10 0.18 -0.72 -0.55 8.28 7.28 2qpqB1 THR 140 HA 0.02 0.22 0.55 -0.75 4.39 4.42 2qpqB1 THR 140 HB 0.00 -0.07 -0.01 -0.04 4.32 4.20 2qpqB1 THR 140 HG23 0.11 0.09 -0.27 -0.04 1.22 1.11 2qpqB1 PRO 141 HA -0.30 0.18 0.32 -0.51 4.44 4.13 2qpqB1 PRO 141 HB2 -0.15 0.01 -0.05 -0.04 2.28 2.05 2qpqB1 PRO 141 HB3 -0.24 0.09 0.01 -0.04 2.02 1.83 2qpqB1 PRO 141 HG2 -0.27 -0.03 0.07 -0.04 2.03 1.75 2qpqB1 PRO 141 HG3 -0.31 0.11 -0.08 -0.04 2.03 1.71 2qpqB1 PRO 141 HD2 -0.13 0.07 0.16 -0.04 3.68 3.75 2qpqB1 PRO 141 HD3 -0.11 0.20 0.22 -0.04 3.65 3.91 2qpqB1 GLN 142 H -0.05 0.02 -0.57 -0.55 8.47 7.32 2qpqB1 GLN 142 HA -0.06 0.12 0.30 -0.75 4.36 3.97 2qpqB1 GLN 142 HB2 0.01 -0.21 0.07 -0.04 2.15 1.98 2qpqB1 GLN 142 HB3 -0.01 0.32 -0.05 -0.04 2.02 2.24 2qpqB1 GLN 142 HG2 -0.03 -0.06 -0.09 -0.04 2.40 2.19 2qpqB1 GLN 142 HG3 -0.05 0.09 -0.30 -0.04 2.39 2.08 2qpqB1 GLN 142 HE21 -0.08 0.04 -0.06 -0.04 6.97 6.83 2qpqB1 GLN 142 HE22 -0.05 0.06 -0.21 -0.04 7.69 7.46 2qpqB1 HIS 143 H 0.09 0.09 -0.09 -0.55 8.41 7.95 2qpqB1 HIS 143 HA -0.02 0.10 0.53 -0.75 4.63 4.48 2qpqB1 HIS 143 HB2 -0.01 0.21 0.25 -0.04 3.26 3.67 2qpqB1 HIS 143 HB3 -0.07 -0.01 0.17 -0.04 3.20 3.24 2qpqB1 HIS 143 HD2 -0.63 -0.02 0.05 -0.04 6.97 6.32 2qpqB1 HIS 143 HE1 -0.02 0.12 -0.00 -0.04 7.75 7.80 2qpqB1 LEU 144 H -0.11 0.38 -0.30 -0.55 8.37 7.79 2qpqB1 LEU 144 HA -0.25 0.09 0.28 -0.75 4.35 3.72 2qpqB1 LEU 144 HB2 -0.25 0.01 0.01 -0.04 1.64 1.37 2qpqB1 LEU 144 HB3 -0.22 0.03 -0.10 -0.04 1.64 1.32 2qpqB1 LEU 144 HG -0.35 -0.01 -0.20 -0.04 1.64 1.05 2qpqB1 LEU 144 HD13 -0.20 0.02 -0.05 -0.04 0.93 0.66 2qpqB1 LEU 144 HD23 -0.25 0.01 -0.14 -0.04 0.89 0.46 2qpqB1 ALA 145 H -0.07 0.51 -0.16 -0.55 8.40 8.13 2qpqB1 ALA 145 HA 0.04 0.04 0.47 -0.75 4.34 4.14 2qpqB1 ALA 145 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 2qpqB1 GLY 146 H -0.03 0.39 -0.32 -0.55 8.43 7.92 2qpqB1 GLY 146 HA2 -0.16 0.01 0.33 -0.51 4.01 3.68 2qpqB1 GLY 146 HA3 -0.51 0.08 0.20 -0.51 4.01 3.27 2qpqB1 GLU 147 H -0.01 0.43 -0.10 -0.55 8.60 8.37 2qpqB1 GLU 147 HA 0.04 0.10 0.39 -0.75 4.29 4.07 2qpqB1 GLU 147 HB2 -0.14 -0.03 0.06 -0.04 2.09 1.94 2qpqB1 GLU 147 HB3 -0.04 0.04 -0.02 -0.04 1.99 1.93 2qpqB1 GLU 147 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.29 2qpqB1 GLU 147 HG3 -0.13 -0.00 -0.04 -0.04 2.34 2.12 2qpqB1 LEU 148 H 0.01 0.67 -0.23 -0.55 8.37 8.27 2qpqB1 LEU 148 HA 0.02 0.03 0.38 -0.75 4.35 4.02 2qpqB1 LEU 148 HB2 -0.06 0.04 0.05 -0.04 1.64 1.63 2qpqB1 LEU 148 HB3 -0.03 0.04 0.08 -0.04 1.64 1.69 2qpqB1 LEU 148 HG -0.11 -0.01 -0.14 -0.04 1.64 1.33 2qpqB1 LEU 148 HD13 -0.02 0.00 0.04 -0.04 0.93 0.91 2qpqB1 LEU 148 HD23 -0.53 -0.02 -0.05 -0.04 0.89 0.25 2qpqB1 LEU 149 H 0.21 0.40 -0.41 -0.55 8.37 8.02 2qpqB1 LEU 149 HA 0.15 -0.01 0.31 -0.75 4.35 4.04 2qpqB1 LEU 149 HB2 0.12 -0.01 0.02 -0.04 1.64 1.73 2qpqB1 LEU 149 HB3 0.02 0.13 0.05 -0.04 1.64 1.80 2qpqB1 LEU 149 HG -0.15 0.02 -0.24 -0.04 1.64 1.23 2qpqB1 LEU 149 HD13 -0.38 -0.02 -0.06 -0.04 0.93 0.43 2qpqB1 LEU 149 HD23 -0.52 -0.02 -0.14 -0.04 0.89 0.18 2qpqB1 ASN 150 H 0.01 0.49 -0.15 -0.55 8.53 8.33 2qpqB1 ASN 150 HA -0.08 -0.10 0.38 -0.75 4.76 4.20 2qpqB1 ASN 150 HB2 0.02 0.08 0.16 -0.04 2.88 3.10 2qpqB1 ASN 150 HB3 -0.02 0.13 -0.00 -0.04 2.79 2.85 2qpqB1 ASN 150 HD21 0.18 0.25 -0.01 -0.04 7.03 7.41 2qpqB1 ASN 150 HD22 0.13 -0.04 -0.03 -0.04 7.74 7.76 2qpqB1 VAL 151 H 0.01 0.49 -0.15 -0.55 8.24 8.04 2qpqB1 VAL 151 HA -0.01 0.07 0.54 -0.75 4.13 3.97 2qpqB1 VAL 151 HB 0.02 0.03 0.12 -0.04 2.12 2.26 2qpqB1 VAL 151 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 2qpqB1 VAL 151 HG23 0.01 0.03 0.00 -0.04 0.95 0.95 2qpqB1 SER 152 H 0.05 0.65 -0.04 -0.55 8.46 8.58 2qpqB1 SER 152 HA 0.03 0.03 0.40 -0.75 4.49 4.20 2qpqB1 SER 152 HB2 0.13 -0.02 0.08 -0.04 3.95 4.10 2qpqB1 SER 152 HB3 0.09 -0.03 -0.07 -0.04 3.93 3.87 2qpqB1 ALA 153 H -0.03 0.68 -0.11 -0.55 8.40 8.39 2qpqB1 ALA 153 HA -0.05 0.09 0.53 -0.75 4.34 4.15 2qpqB1 ALA 153 HB3 -0.10 -0.02 -0.04 -0.04 1.41 1.21 2qpqB1 LYS 154 H -0.06 0.17 -0.55 -0.55 8.42 7.43 2qpqB1 LYS 154 HA -0.12 0.12 0.37 -0.75 4.32 3.93 2qpqB1 LYS 154 HB2 -0.04 0.07 -0.00 -0.04 1.87 1.85 2qpqB1 LYS 154 HB3 -0.04 -0.07 0.14 -0.04 1.79 1.78 2qpqB1 LYS 154 HG2 -0.02 0.05 0.01 -0.04 1.46 1.46 2qpqB1 LYS 154 HG3 -0.03 0.05 -0.28 -0.04 1.46 1.16 2qpqB1 LYS 154 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 2qpqB1 LYS 154 HD3 0.00 -0.05 0.00 -0.04 1.68 1.59 2qpqB1 LYS 154 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 2qpqB1 LYS 154 HE3 0.00 -0.10 -0.00 -0.04 2.99 2.85 2qpqB1 THR 155 H -0.19 0.36 0.16 -0.55 8.28 8.06 2qpqB1 THR 155 HA -0.20 0.27 0.75 -0.75 4.39 4.46 2qpqB1 THR 155 HB -0.07 -0.08 -0.05 -0.04 4.32 4.07 2qpqB1 THR 155 HG23 -0.09 0.02 -0.32 -0.04 1.22 0.80 2qpqB1 HIS 156 H 0.02 0.62 0.13 -0.55 8.41 8.64 2qpqB1 HIS 156 HA 0.05 0.16 0.88 -0.75 4.63 4.97 2qpqB1 HIS 156 HB2 0.03 0.21 0.11 -0.04 3.26 3.57 2qpqB1 HIS 156 HB3 0.04 -0.03 0.15 -0.04 3.20 3.32 2qpqB1 HIS 156 HD2 0.02 0.17 -0.60 -0.04 6.97 6.51 2qpqB1 HIS 156 HE1 0.02 -0.07 -0.09 -0.04 7.75 7.56 2qpqB1 MET 157 H 0.06 0.04 -0.17 -0.55 8.47 7.85 2qpqB1 MET 157 HA 0.14 0.19 0.43 -0.75 4.52 4.53 2qpqB1 MET 157 HB2 0.13 -0.06 -0.10 -0.04 2.15 2.08 2qpqB1 MET 157 HB3 0.33 0.01 -0.31 -0.04 2.03 2.02 2qpqB1 MET 157 HG2 0.03 0.03 -0.16 -0.04 2.63 2.49 2qpqB1 MET 157 HG3 -0.01 -0.03 -0.11 -0.04 2.56 2.37 2qpqB1 MET 157 HE3 -0.21 -0.03 -0.14 -0.04 2.10 1.69 2qpqB1 VAL 158 H 0.16 0.78 0.38 -0.55 8.24 9.01 2qpqB1 VAL 158 HA 0.14 0.05 0.69 -0.75 4.13 4.26 2qpqB1 VAL 158 HB 0.07 -0.03 0.05 -0.04 2.12 2.17 2qpqB1 VAL 158 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 2qpqB1 VAL 158 HG23 0.08 0.04 0.05 -0.04 0.95 1.07 2qpqB1 HIS 159 H 0.14 0.17 0.17 -0.55 8.41 8.33 2qpqB1 HIS 159 HA -0.97 0.10 0.58 -0.75 4.63 3.58 2qpqB1 HIS 159 HB2 -0.08 0.05 0.11 -0.04 3.26 3.29 2qpqB1 HIS 159 HB3 -0.14 0.01 0.14 -0.04 3.20 3.16 2qpqB1 HIS 159 HD2 -0.89 0.21 -0.05 -0.04 6.97 6.19 2qpqB1 HIS 159 HE1 -0.91 -0.10 -0.05 -0.04 7.75 6.65 2qpqB1 VAL 160 H -0.36 0.87 0.28 -0.55 8.24 8.47 2qpqB1 VAL 160 HA -0.35 0.20 0.70 -0.75 4.13 3.92 2qpqB1 VAL 160 HB -0.05 -0.08 -0.00 -0.04 2.12 1.94 2qpqB1 VAL 160 HG13 -0.36 -0.01 -0.11 -0.04 0.97 0.45 2qpqB1 VAL 160 HG23 -0.08 0.03 -0.10 -0.04 0.95 0.76 2qpqB1 PRO 161 HA -0.26 -0.17 0.60 -0.51 4.44 4.10 2qpqB1 PRO 161 HB2 -0.23 0.07 0.00 -0.04 2.28 2.08 2qpqB1 PRO 161 HB3 -0.50 -0.06 0.03 -0.04 2.02 1.45 2qpqB1 PRO 161 HG2 -0.32 0.05 0.02 -0.04 2.03 1.74 2qpqB1 PRO 161 HG3 -0.39 0.05 0.03 -0.04 2.03 1.68 2qpqB1 PRO 161 HD2 -0.42 0.15 0.12 -0.04 3.68 3.50 2qpqB1 PRO 161 HD3 -0.79 0.18 -0.10 -0.04 3.65 2.89 2qpqB1 TYR 162 H 0.06 0.16 0.27 -0.55 8.29 8.23 2qpqB1 TYR 162 HA -0.07 0.20 0.50 -0.75 4.56 4.43 2qpqB1 TYR 162 HB2 -0.05 -0.05 -0.02 -0.04 3.06 2.91 2qpqB1 TYR 162 HB3 -0.04 -0.13 0.00 -0.04 2.98 2.77 2qpqB1 TYR 162 HD2 -0.06 -0.11 -0.10 -0.04 7.15 6.84 2qpqB1 TYR 162 HE2 -0.05 0.04 -0.06 -0.04 6.85 6.74 2qpqB1 LYS 163 H 0.12 0.28 0.09 -0.55 8.42 8.36 2qpqB1 LYS 163 HA 0.07 -0.01 0.25 -0.75 4.32 3.87 2qpqB1 LYS 163 HB2 0.03 -0.00 -0.07 -0.04 1.87 1.78 2qpqB1 LYS 163 HB3 0.04 0.02 0.01 -0.04 1.79 1.82 2qpqB1 LYS 163 HG2 0.05 0.06 0.13 -0.04 1.46 1.66 2qpqB1 LYS 163 HG3 0.04 0.19 0.25 -0.04 1.46 1.90 2qpqB1 LYS 163 HD2 -0.01 0.03 -0.08 -0.04 1.69 1.60 2qpqB1 LYS 163 HD3 0.02 0.01 0.04 -0.04 1.68 1.70 2qpqB1 LYS 163 HE2 0.00 -0.18 0.17 -0.04 2.99 2.95 2qpqB1 LYS 163 HE3 -0.03 0.12 0.04 -0.04 2.99 3.08 2qpqB1 GLY 164 H 0.04 0.15 0.04 -0.55 8.43 8.11 2qpqB1 GLY 164 HA2 0.06 0.06 0.35 -0.51 4.01 3.96 2qpqB1 GLY 164 HA3 0.07 0.23 0.43 -0.51 4.01 4.23 2qpqB1 CYS 165 H 0.01 0.19 -0.07 -0.55 8.50 8.09 2qpqB1 CYS 165 HA -0.03 0.04 0.26 -0.75 4.58 4.10 2qpqB1 CYS 165 HB2 0.01 0.32 0.72 -0.04 2.97 3.98 2qpqB1 CYS 165 HB3 -0.01 0.04 0.10 -0.04 2.97 3.05 2qpqB1 GLY 166 H -0.00 0.27 -0.20 -0.55 8.43 7.95 2qpqB1 GLY 166 HA2 -0.04 0.11 0.36 -0.51 4.01 3.93 2qpqB1 GLY 166 HA3 -0.01 0.13 0.28 -0.51 4.01 3.90 2qpqB1 PRO 167 HA -0.07 0.13 0.41 -0.51 4.44 4.41 2qpqB1 PRO 167 HB2 0.14 -0.07 -0.09 -0.04 2.28 2.22 2qpqB1 PRO 167 HB3 0.09 0.13 0.04 -0.04 2.02 2.24 2qpqB1 PRO 167 HG2 0.06 0.34 0.05 -0.04 2.03 2.43 2qpqB1 PRO 167 HG3 0.03 0.09 0.04 -0.04 2.03 2.15 2qpqB1 PRO 167 HD2 0.01 -0.16 -0.44 -0.04 3.68 3.06 2qpqB1 PRO 167 HD3 0.01 0.11 0.06 -0.04 3.65 3.79 2qpqB1 ALA 168 H -0.18 -0.04 -0.46 -0.55 8.40 7.17 2qpqB1 ALA 168 HA -1.24 0.16 0.47 -0.75 4.34 2.98 2qpqB1 ALA 168 HB3 -0.19 0.01 -0.07 -0.04 1.41 1.13 2qpqB1 LEU 169 H -0.18 0.92 0.02 -0.55 8.37 8.57 2qpqB1 LEU 169 HA -0.20 -0.00 0.25 -0.75 4.35 3.64 2qpqB1 LEU 169 HB2 -0.19 0.09 0.10 -0.04 1.64 1.59 2qpqB1 LEU 169 HB3 -0.40 0.04 -0.12 -0.04 1.64 1.12 2qpqB1 LEU 169 HG -0.10 -0.11 -0.13 -0.04 1.64 1.26 2qpqB1 LEU 169 HD13 -0.08 -0.02 -0.18 -0.04 0.93 0.60 2qpqB1 LEU 169 HD23 -0.15 -0.01 -0.18 -0.04 0.89 0.51 2qpqB1 ASN 170 H -0.19 0.89 0.05 -0.55 8.53 8.73 2qpqB1 ASN 170 HA -0.16 -0.01 0.37 -0.75 4.76 4.21 2qpqB1 ASN 170 HB2 -0.10 0.16 0.03 -0.04 2.88 2.93 2qpqB1 ASN 170 HB3 -0.12 0.02 0.12 -0.04 2.79 2.78 2qpqB1 ASN 170 HD21 -0.02 -0.00 -0.05 -0.04 7.03 6.92 2qpqB1 ASN 170 HD22 -0.02 -0.03 -0.05 -0.04 7.74 7.61 2qpqB1 ASP 171 H -0.27 0.42 -0.58 -0.55 8.40 7.41 2qpqB1 ASP 171 HA -0.07 0.04 0.46 -0.75 4.63 4.31 2qpqB1 ASP 171 HB2 -0.55 0.16 0.18 -0.04 2.71 2.47 2qpqB1 ASP 171 HB3 -0.12 -0.07 -0.20 -0.04 2.70 2.27 2qpqB1 VAL 172 H -0.19 0.58 -0.07 -0.55 8.24 8.01 2qpqB1 VAL 172 HA -0.04 -0.16 0.54 -0.75 4.13 3.72 2qpqB1 VAL 172 HB -0.07 -0.05 -0.15 -0.04 2.12 1.81 2qpqB1 VAL 172 HG13 -0.12 0.03 -0.10 -0.04 0.97 0.74 2qpqB1 VAL 172 HG23 0.00 0.01 -0.30 -0.04 0.95 0.62 2qpqB1 LEU 173 H -0.14 0.63 -0.07 -0.55 8.37 8.25 2qpqB1 LEU 173 HA -0.05 0.13 0.42 -0.75 4.35 4.10 2qpqB1 LEU 173 HB2 -0.14 0.07 0.08 -0.04 1.64 1.61 2qpqB1 LEU 173 HB3 -0.07 -0.01 0.01 -0.04 1.64 1.53 2qpqB1 LEU 173 HG -0.26 0.02 -0.05 -0.04 1.64 1.31 2qpqB1 LEU 173 HD13 -0.69 -0.03 -0.23 -0.04 0.93 -0.06 2qpqB1 LEU 173 HD23 -0.11 0.03 -0.11 -0.04 0.89 0.66 2qpqB1 GLY 174 H -0.06 0.28 -0.24 -0.55 8.43 7.86 2qpqB1 GLY 174 HA2 -0.01 0.08 0.39 -0.51 4.01 3.96 2qpqB1 GLY 174 HA3 -0.02 -0.01 0.27 -0.51 4.01 3.74 2qpqB1 SER 175 H -0.02 0.28 -0.73 -0.55 8.46 7.45 2qpqB1 SER 175 HA 0.00 -0.04 0.36 -0.75 4.49 4.06 2qpqB1 SER 175 HB2 -0.00 0.20 0.18 -0.04 3.95 4.30 2qpqB1 SER 175 HB3 0.00 -0.08 0.24 -0.04 3.93 4.05 2qpqB1 GLN 176 H -0.01 0.62 0.06 -0.55 8.47 8.59 2qpqB1 GLN 176 HA 0.02 0.21 0.83 -0.75 4.36 4.67 2qpqB1 GLN 176 HB2 0.02 0.01 0.10 -0.04 2.15 2.24 2qpqB1 GLN 176 HB3 0.04 -0.04 0.17 -0.04 2.02 2.15 2qpqB1 GLN 176 HG2 0.01 -0.05 -0.01 -0.04 2.40 2.30 2qpqB1 GLN 176 HG3 0.01 0.12 -0.22 -0.04 2.39 2.25 2qpqB1 GLN 176 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.87 2qpqB1 GLN 176 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.60 2qpqB1 ILE 177 H 0.03 -0.07 -0.13 -0.55 8.25 7.53 2qpqB1 ILE 177 HA 0.08 0.19 0.48 -0.75 4.18 4.17 2qpqB1 ILE 177 HB 0.19 0.13 -0.12 -0.04 1.89 2.05 2qpqB1 ILE 177 HG12 0.20 -0.09 -0.07 -0.04 1.49 1.49 2qpqB1 ILE 177 HG13 0.12 0.00 -0.19 -0.04 1.21 1.10 2qpqB1 ILE 177 HG23 -0.06 -0.04 -0.37 -0.04 0.93 0.42 2qpqB1 ILE 177 HD13 0.13 0.00 -0.02 -0.04 0.88 0.95 2qpqB1 GLY 178 H 0.04 0.03 0.08 -0.55 8.43 8.04 2qpqB1 GLY 178 HA2 0.08 0.03 0.42 -0.51 4.01 4.02 2qpqB1 GLY 178 HA3 0.12 0.21 0.62 -0.51 4.01 4.45 2qpqB1 LEU 179 H 0.10 0.22 -0.35 -0.55 8.37 7.79 2qpqB1 LEU 179 HA 0.11 0.32 0.69 -0.75 4.35 4.71 2qpqB1 LEU 179 HB2 0.13 0.06 0.03 -0.04 1.64 1.81 2qpqB1 LEU 179 HB3 0.16 0.26 0.06 -0.04 1.64 2.07 2qpqB1 LEU 179 HG 0.18 -0.15 -0.42 -0.04 1.64 1.21 2qpqB1 LEU 179 HD13 0.18 0.02 -0.09 -0.04 0.93 1.00 2qpqB1 LEU 179 HD23 0.13 0.02 -0.20 -0.04 0.89 0.79 2qpqB1 ALA 180 H 0.05 0.59 0.31 -0.55 8.40 8.80 2qpqB1 ALA 180 HA 0.12 0.01 0.55 -0.75 4.34 4.27 2qpqB1 ALA 180 HB3 -0.04 0.01 -0.09 -0.04 1.41 1.25 2qpqB1 VAL 181 H 0.07 0.93 0.28 -0.55 8.24 8.96 2qpqB1 VAL 181 HA -0.25 0.45 1.11 -0.75 4.13 4.68 2qpqB1 VAL 181 HB -0.08 -0.02 0.13 -0.04 2.12 2.11 2qpqB1 VAL 181 HG13 -0.39 -0.03 -0.17 -0.04 0.97 0.33 2qpqB1 VAL 181 HG23 -0.74 0.00 -0.17 -0.04 0.95 0.00 2qpqB1 VAL 182 H -0.09 0.56 0.22 -0.55 8.24 8.38 2qpqB1 VAL 182 HA -0.04 0.03 0.85 -0.75 4.13 4.22 2qpqB1 VAL 182 HB -0.03 -0.08 0.08 -0.04 2.12 2.05 2qpqB1 VAL 182 HG13 -0.06 -0.01 -0.34 -0.04 0.97 0.52 2qpqB1 VAL 182 HG23 -0.02 0.09 -0.19 -0.04 0.95 0.79 2qpqB1 THR 183 H -0.02 0.07 0.15 -0.55 8.28 7.93 2qpqB1 THR 183 HA -0.03 0.19 0.68 -0.75 4.39 4.48 2qpqB1 THR 183 HB -0.07 -0.02 0.13 -0.04 4.32 4.32 2qpqB1 THR 183 HG23 -0.02 0.02 0.06 -0.04 1.22 1.24 2qpqB1 ALA 184 H -0.04 0.69 0.29 -0.55 8.40 8.79 2qpqB1 ALA 184 HA -0.00 0.06 0.36 -0.75 4.34 4.00 2qpqB1 ALA 184 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 2qpqB1 SER 185 H -0.11 0.01 -0.16 -0.55 8.46 7.66 2qpqB1 SER 185 HA -0.04 0.27 0.38 -0.75 4.49 4.34 2qpqB1 SER 185 HB2 -0.01 0.02 0.01 -0.04 3.95 3.93 2qpqB1 SER 185 HB3 -0.21 0.25 0.07 -0.04 3.93 4.00 2qpqB1 SER 186 H -0.00 0.04 -0.33 -0.55 8.46 7.63 2qpqB1 SER 186 HA 0.08 0.09 0.39 -0.75 4.49 4.29 2qpqB1 SER 186 HB2 0.04 -0.01 0.02 -0.04 3.95 3.96 2qpqB1 SER 186 HB3 0.02 -0.08 0.08 -0.04 3.93 3.90 2qpqB1 ALA 187 H 0.07 -0.11 -0.27 -0.55 8.40 7.54 2qpqB1 ALA 187 HA 0.12 0.02 -0.29 -0.75 4.34 3.44 2qpqB1 ALA 187 HB3 0.04 0.05 -0.09 -0.04 1.41 1.38 2qpqB1 ILE 188 H 0.05 -0.05 -0.01 -0.55 8.25 7.70 2qpqB1 ILE 188 HA 0.04 -0.01 0.18 -0.75 4.18 3.62 2qpqB1 ILE 188 HB 0.01 0.11 0.13 -0.04 1.89 2.10 2qpqB1 ILE 188 HG12 0.01 -0.04 -0.05 -0.04 1.49 1.37 2qpqB1 ILE 188 HG13 0.01 0.14 0.09 -0.04 1.21 1.41 2qpqB1 ILE 188 HG23 -0.00 0.01 -0.12 -0.04 0.93 0.78 2qpqB1 ILE 188 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.72 2qpqB1 PRO 189 HA -0.13 0.07 0.44 -0.51 4.44 4.31 2qpqB1 PRO 189 HB2 -0.68 0.03 -0.01 -0.04 2.28 1.57 2qpqB1 PRO 189 HB3 -0.30 0.03 0.06 -0.04 2.02 1.78 2qpqB1 PRO 189 HG2 -0.10 0.07 0.01 -0.04 2.03 1.96 2qpqB1 PRO 189 HG3 -0.09 0.06 0.06 -0.04 2.03 2.02 2qpqB1 PRO 189 HD2 0.03 0.15 -0.33 -0.04 3.68 3.49 2qpqB1 PRO 189 HD3 -0.01 0.17 0.08 -0.04 3.65 3.85 2qpqB1 PHE 190 H -0.01 0.26 -0.33 -0.55 8.34 7.70 2qpqB1 PHE 190 HA 0.00 0.05 0.44 -0.75 4.62 4.36 2qpqB1 PHE 190 HB2 -0.00 0.16 0.00 -0.04 3.15 3.27 2qpqB1 PHE 190 HB3 -0.00 -0.02 -0.12 -0.04 3.06 2.87 2qpqB1 PHE 190 HD2 -0.00 0.07 -0.00 -0.04 7.28 7.30 2qpqB1 PHE 190 HE2 -0.00 0.04 -0.02 -0.04 7.38 7.36 2qpqB1 PHE 190 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.21 2qpqB1 ILE 191 H 0.12 0.44 -0.07 -0.55 8.25 8.19 2qpqB1 ILE 191 HA 0.07 0.29 0.59 -0.75 4.18 4.38 2qpqB1 ILE 191 HB 0.04 0.08 0.08 -0.04 1.89 2.04 2qpqB1 ILE 191 HG12 0.06 -0.03 -0.27 -0.04 1.49 1.21 2qpqB1 ILE 191 HG13 0.09 0.07 -0.17 -0.04 1.21 1.16 2qpqB1 ILE 191 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 2qpqB1 ILE 191 HD13 0.05 -0.04 -0.23 -0.04 0.88 0.62 2qpqB1 LYS 192 H 0.00 0.63 -0.02 -0.55 8.42 8.48 2qpqB1 LYS 192 HA 0.00 0.05 0.53 -0.75 4.32 4.15 2qpqB1 LYS 192 HB2 -0.04 0.05 0.04 -0.04 1.87 1.89 2qpqB1 LYS 192 HB3 -0.01 -0.04 0.08 -0.04 1.79 1.77 2qpqB1 LYS 192 HG2 -0.01 0.45 0.05 -0.04 1.46 1.91 2qpqB1 LYS 192 HG3 -0.03 -0.06 -0.06 -0.04 1.46 1.28 2qpqB1 LYS 192 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 2qpqB1 LYS 192 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 2qpqB1 LYS 192 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2qpqB1 LYS 192 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.92 2qpqB1 ALA 193 H -0.03 0.53 -0.12 -0.55 8.40 8.23 2qpqB1 ALA 193 HA -0.01 0.10 0.63 -0.75 4.34 4.30 2qpqB1 ALA 193 HB3 -0.05 -0.03 0.16 -0.04 1.41 1.45 2qpqB1 GLY 194 H 0.02 0.25 -0.98 -0.55 8.43 7.17 2qpqB1 GLY 194 HA2 0.03 0.13 0.30 -0.51 4.01 3.97 2qpqB1 GLY 194 HA3 0.03 -0.03 0.24 -0.51 4.01 3.73 2qpqB1 LYS 195 H 0.09 0.27 -0.54 -0.55 8.42 7.69 2qpqB1 LYS 195 HA 0.07 0.07 0.55 -0.75 4.32 4.26 2qpqB1 LYS 195 HB2 0.31 -0.07 0.07 -0.04 1.87 2.14 2qpqB1 LYS 195 HB3 0.16 -0.07 0.08 -0.04 1.79 1.92 2qpqB1 LYS 195 HG2 0.09 0.02 0.03 -0.04 1.46 1.57 2qpqB1 LYS 195 HG3 0.11 0.13 0.02 -0.04 1.46 1.68 2qpqB1 LYS 195 HD2 0.15 -0.02 0.00 -0.04 1.69 1.78 2qpqB1 LYS 195 HD3 0.54 -0.08 -0.01 -0.04 1.68 2.09 2qpqB1 LYS 195 HE2 0.10 0.05 0.02 -0.04 2.99 3.13 2qpqB1 LYS 195 HE3 0.10 -0.01 -0.00 -0.04 2.99 3.04 2qpqB1 LEU 196 H 0.08 0.39 -0.31 -0.55 8.37 7.99 2qpqB1 LEU 196 HA 0.04 0.07 0.65 -0.75 4.35 4.35 2qpqB1 LEU 196 HB2 0.09 -0.10 -0.36 -0.04 1.64 1.24 2qpqB1 LEU 196 HB3 0.05 0.02 -0.21 -0.04 1.64 1.45 2qpqB1 LEU 196 HG 0.02 0.04 -0.58 -0.04 1.64 1.07 2qpqB1 LEU 196 HD13 -0.03 -0.04 -0.22 -0.04 0.93 0.60 2qpqB1 LEU 196 HD23 -0.02 -0.02 -0.30 -0.04 0.89 0.52 2qpqB1 GLN 197 H 0.05 0.52 0.06 -0.55 8.47 8.55 2qpqB1 GLN 197 HA 0.04 0.14 0.79 -0.75 4.36 4.58 2qpqB1 GLN 197 HB2 0.04 0.02 -0.00 -0.04 2.15 2.16 2qpqB1 GLN 197 HB3 0.05 0.03 -0.03 -0.04 2.02 2.02 2qpqB1 GLN 197 HG2 0.05 0.06 -0.14 -0.04 2.40 2.33 2qpqB1 GLN 197 HG3 0.05 -0.05 -0.68 -0.04 2.39 1.67 2qpqB1 GLN 197 HE21 0.02 -0.02 0.03 -0.04 6.97 6.96 2qpqB1 GLN 197 HE22 0.03 0.03 -0.12 -0.04 7.69 7.58 2qpqB1 ALA 198 H 0.04 0.19 0.06 -0.55 8.40 8.14 2qpqB1 ALA 198 HA 0.06 0.19 0.90 -0.75 4.34 4.74 2qpqB1 ALA 198 HB3 0.05 -0.01 -0.02 -0.04 1.41 1.39 2qpqB1 LEU 199 H 0.08 0.67 0.29 -0.55 8.37 8.87 2qpqB1 LEU 199 HA 0.01 0.12 0.53 -0.75 4.35 4.25 2qpqB1 LEU 199 HB2 0.03 0.02 -0.03 -0.04 1.64 1.61 2qpqB1 LEU 199 HB3 -0.06 -0.16 -0.14 -0.04 1.64 1.24 2qpqB1 LEU 199 HG 0.07 0.06 -0.17 -0.04 1.64 1.56 2qpqB1 LEU 199 HD13 -0.01 -0.01 -0.23 -0.04 0.93 0.64 2qpqB1 LEU 199 HD23 0.05 0.01 -0.43 -0.04 0.89 0.48 2qpqB1 ALA 200 H 0.08 0.21 0.03 -0.55 8.40 8.17 2qpqB1 ALA 200 HA -0.02 0.48 0.38 -0.75 4.34 4.43 2qpqB1 ALA 200 HB3 -0.19 0.00 -0.15 -0.04 1.41 1.03 2qpqB1 VAL 201 H 0.02 0.59 0.10 -0.55 8.24 8.41 2qpqB1 VAL 201 HA 0.11 0.26 0.93 -0.75 4.13 4.67 2qpqB1 VAL 201 HB 0.05 -0.19 0.11 -0.04 2.12 2.05 2qpqB1 VAL 201 HG13 0.03 0.00 -0.00 -0.04 0.97 0.96 2qpqB1 VAL 201 HG23 0.03 0.04 -0.16 -0.04 0.95 0.82 2qpqB1 THR 202 H 0.12 0.30 0.28 -0.55 8.28 8.43 2qpqB1 THR 202 HA 0.31 0.09 0.33 -0.75 4.39 4.36 2qpqB1 THR 202 HB 0.26 -0.05 0.12 -0.04 4.32 4.62 2qpqB1 THR 202 HG23 0.10 0.25 0.23 -0.04 1.22 1.76 2qpqB1 SER 203 H 0.07 -0.02 -0.00 -0.55 8.46 7.97 2qpqB1 SER 203 HA 0.05 0.02 0.27 -0.75 4.49 4.07 2qpqB1 SER 203 HB2 -0.03 -0.11 0.10 -0.04 3.95 3.88 2qpqB1 SER 203 HB3 -0.01 -0.07 0.13 -0.04 3.93 3.94 2qpqB1 LYS 204 H 0.00 0.05 0.12 -0.55 8.42 8.05 2qpqB1 LYS 204 HA 0.03 0.12 0.56 -0.75 4.32 4.28 2qpqB1 LYS 204 HB2 -0.00 -0.04 0.14 -0.04 1.87 1.92 2qpqB1 LYS 204 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.75 2qpqB1 LYS 204 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 2qpqB1 LYS 204 HG3 0.02 0.03 0.05 -0.04 1.46 1.51 2qpqB1 LYS 204 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 2qpqB1 LYS 204 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 2qpqB1 LYS 204 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 2qpqB1 LYS 204 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 2qpqB1 GLU 205 H -0.01 0.02 -0.11 -0.55 8.60 7.95 2qpqB1 GLU 205 HA 0.00 0.22 0.77 -0.75 4.29 4.52 2qpqB1 GLU 205 HB2 -0.00 -0.00 0.13 -0.04 2.09 2.17 2qpqB1 GLU 205 HB3 -0.01 0.01 -0.11 -0.04 1.99 1.84 2qpqB1 GLU 205 HG2 -0.03 -0.13 -0.04 -0.04 2.34 2.10 2qpqB1 GLU 205 HG3 -0.01 0.19 -0.10 -0.04 2.34 2.39 2qpqB1 ARG 206 H 0.00 0.11 0.06 -0.55 8.46 8.08 2qpqB1 ARG 206 HA 0.01 0.11 0.47 -0.75 4.34 4.17 2qpqB1 ARG 206 HB2 0.01 0.02 -0.15 -0.04 1.90 1.73 2qpqB1 ARG 206 HB3 0.01 0.30 0.07 -0.04 1.80 2.13 2qpqB1 ARG 206 HG2 0.00 -0.18 0.05 -0.04 1.67 1.50 2qpqB1 ARG 206 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 2qpqB1 ARG 206 HD2 -0.00 0.05 0.04 -0.04 3.22 3.27 2qpqB1 ARG 206 HD3 -0.00 -0.10 0.01 -0.04 3.22 3.09 2qpqB1 SER 207 H 0.01 0.52 0.07 -0.55 8.46 8.51 2qpqB1 SER 207 HA 0.01 0.05 0.03 -0.75 4.49 3.83 2qpqB1 SER 207 HB2 0.01 0.00 0.06 -0.04 3.95 3.98 2qpqB1 SER 207 HB3 0.01 -0.02 0.12 -0.04 3.93 3.99 2qpqB1 ALA 208 H 0.01 0.21 0.09 -0.55 8.40 8.17 2qpqB1 ALA 208 HA 0.01 0.17 0.95 -0.75 4.34 4.72 2qpqB1 ALA 208 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 2qpqB1 LEU 209 H 0.02 0.11 -0.06 -0.55 8.37 7.90 2qpqB1 LEU 209 HA 0.01 0.50 -0.09 -0.75 4.35 4.02 2qpqB1 LEU 209 HB2 0.02 -0.10 0.12 -0.04 1.64 1.63 2qpqB1 LEU 209 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.58 2qpqB1 LEU 209 HG 0.02 0.02 0.20 -0.04 1.64 1.84 2qpqB1 LEU 209 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 2qpqB1 LEU 209 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 2qpqB1 LEU 210 H 0.01 0.42 -0.47 -0.55 8.37 7.79 2qpqB1 LEU 210 HA 0.01 0.19 0.78 -0.75 4.35 4.58 2qpqB1 LEU 210 HB2 0.01 -0.07 0.12 -0.04 1.64 1.67 2qpqB1 LEU 210 HB3 0.02 -0.06 0.12 -0.04 1.64 1.67 2qpqB1 LEU 210 HG 0.01 0.01 -0.51 -0.04 1.64 1.12 2qpqB1 LEU 210 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 2qpqB1 LEU 210 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 2qpqB1 PRO 211 HA 0.01 0.05 0.25 -0.51 4.44 4.24 2qpqB1 PRO 211 HB2 0.01 0.01 -0.03 -0.04 2.28 2.23 2qpqB1 PRO 211 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 2qpqB1 PRO 211 HG2 0.01 -0.01 0.04 -0.04 2.03 2.02 2qpqB1 PRO 211 HG3 0.01 0.06 0.04 -0.04 2.03 2.09 2qpqB1 PRO 211 HD2 0.01 0.14 0.04 -0.04 3.68 3.83 2qpqB1 PRO 211 HD3 0.01 0.37 -0.08 -0.04 3.65 3.91 2qpqB1 GLU 212 H 0.01 0.05 -0.37 -0.55 8.60 7.75 2qpqB1 GLU 212 HA 0.00 0.12 0.50 -0.75 4.29 4.16 2qpqB1 VAL 213 H 0.01 0.26 -0.17 -0.55 8.24 7.78 2qpqB1 VAL 213 HA 0.01 0.26 0.78 -0.75 4.13 4.43 2qpqB1 VAL 213 HB 0.02 0.20 -0.02 -0.04 2.12 2.28 2qpqB1 VAL 213 HG13 0.02 -0.00 0.00 -0.04 0.97 0.95 2qpqB1 VAL 213 HG23 0.03 -0.02 -0.35 -0.04 0.95 0.56 2qpqB1 PRO 214 HA -0.01 0.01 0.46 -0.51 4.44 4.39 2qpqB1 PRO 214 HB2 -0.04 0.13 -0.01 -0.04 2.28 2.32 2qpqB1 PRO 214 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 2qpqB1 PRO 214 HG2 -0.03 0.06 0.12 -0.04 2.03 2.13 2qpqB1 PRO 214 HG3 -0.02 0.04 0.11 -0.04 2.03 2.12 2qpqB1 PRO 214 HD2 -0.01 0.13 0.12 -0.04 3.68 3.88 2qpqB1 PRO 214 HD3 -0.00 0.35 0.35 -0.04 3.65 4.31 2qpqB1 THR 215 H -0.01 0.07 0.13 -0.55 8.28 7.92 2qpqB1 THR 215 HA 0.00 0.25 0.54 -0.75 4.39 4.42 2qpqB1 THR 215 HB -0.01 -0.04 0.15 -0.04 4.32 4.38 2qpqB1 THR 215 HG23 -0.01 -0.24 -0.03 -0.04 1.22 0.90 2qpqB1 VAL 216 H -0.04 0.47 0.21 -0.55 8.24 8.32 2qpqB1 VAL 216 HA -0.23 0.08 0.57 -0.75 4.13 3.80 2qpqB1 VAL 216 HB -0.25 0.05 0.07 -0.04 2.12 1.95 2qpqB1 VAL 216 HG13 -0.78 0.02 -0.15 -0.04 0.97 0.02 2qpqB1 VAL 216 HG23 -0.47 0.04 -0.11 -0.04 0.95 0.37 2qpqB1 ALA 217 H -0.00 0.19 -0.05 -0.55 8.40 8.00 2qpqB1 ALA 217 HA -0.01 0.33 0.29 -0.75 4.34 4.20 2qpqB1 ALA 217 HB3 0.03 0.03 0.09 -0.04 1.41 1.51 2qpqB1 GLU 218 H -0.03 0.05 -0.41 -0.55 8.60 7.67 2qpqB1 GLU 218 HA -0.02 0.06 0.33 -0.75 4.29 3.90 2qpqB1 GLU 218 HB2 -0.03 0.01 0.05 -0.04 2.09 2.09 2qpqB1 GLU 218 HB3 -0.02 0.03 0.08 -0.04 1.99 2.04 2qpqB1 GLU 218 HG2 -0.01 0.03 0.05 -0.04 2.34 2.36 2qpqB1 GLU 218 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 2qpqB1 GLN 219 H -0.07 0.31 -0.71 -0.55 8.47 7.45 2qpqB1 GLN 219 HA -0.05 0.19 0.97 -0.75 4.36 4.71 2qpqB1 GLN 219 HB2 -0.14 0.10 0.13 -0.04 2.15 2.20 2qpqB1 GLN 219 HB3 -0.10 -0.15 0.18 -0.04 2.02 1.91 2qpqB1 GLN 219 HG2 -0.06 -0.02 -0.04 -0.04 2.40 2.24 2qpqB1 GLN 219 HG3 -0.07 0.09 -0.15 -0.04 2.39 2.21 2qpqB1 GLN 219 HE21 -0.10 0.44 0.22 -0.04 6.97 7.49 2qpqB1 GLN 219 HE22 -0.09 0.21 -0.29 -0.04 7.69 7.48 2qpqB1 GLY 220 H -0.05 0.21 -0.18 -0.55 8.43 7.86 2qpqB1 GLY 220 HA2 -0.04 0.54 0.12 -0.51 4.01 4.11 2qpqB1 GLY 220 HA3 -0.03 -0.03 0.20 -0.51 4.01 3.64 2qpqB1 VAL 221 H -0.09 0.40 -0.14 -0.55 8.24 7.87 2qpqB1 VAL 221 HA -0.04 0.19 0.76 -0.75 4.13 4.29 2qpqB1 VAL 221 HB -0.17 -0.10 -0.07 -0.04 2.12 1.74 2qpqB1 VAL 221 HG13 -0.01 0.02 -0.25 -0.04 0.97 0.69 2qpqB1 VAL 221 HG23 -0.15 0.02 -0.17 -0.04 0.95 0.60 2qpqB1 ALA 222 H -0.00 0.23 -0.09 -0.55 8.40 8.00 2qpqB1 ALA 222 HA 0.02 0.01 0.48 -0.75 4.34 4.11 2qpqB1 ALA 222 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2qpqB1 GLY 223 H 0.04 0.10 0.12 -0.55 8.43 8.15 2qpqB1 GLY 223 HA2 0.03 -0.02 0.27 -0.51 4.01 3.77 2qpqB1 GLY 223 HA3 0.03 0.14 0.31 -0.51 4.01 3.98 2qpqB1 TYR 224 H 0.14 0.13 -0.26 -0.55 8.29 7.75 2qpqB1 TYR 224 HA 0.02 0.16 0.76 -0.75 4.56 4.75 2qpqB1 TYR 224 HB2 -0.01 0.12 -0.28 -0.04 3.06 2.84 2qpqB1 TYR 224 HB3 -0.01 0.03 -0.02 -0.04 2.98 2.93 2qpqB1 TYR 224 HD2 0.01 0.06 -0.33 -0.04 7.15 6.85 2qpqB1 TYR 224 HE2 0.07 -0.06 -0.18 -0.04 6.85 6.64 2qpqB1 GLU 225 H -0.17 0.31 -0.02 -0.55 8.60 8.18 2qpqB1 GLU 225 HA 0.12 0.33 0.50 -0.75 4.29 4.48 2qpqB1 GLU 225 HB2 0.03 -0.11 -0.03 -0.04 2.09 1.93 2qpqB1 GLU 225 HB3 0.05 0.07 0.06 -0.04 1.99 2.13 2qpqB1 GLU 225 HG2 0.02 -0.08 -0.61 -0.04 2.34 1.64 2qpqB1 GLU 225 HG3 -0.00 0.03 -0.05 -0.04 2.34 2.28 2qpqB1 LEU 226 H 0.09 0.77 0.01 -0.55 8.37 8.69 2qpqB1 LEU 226 HA 0.09 0.18 0.73 -0.75 4.35 4.60 2qpqB1 LEU 226 HB2 0.04 0.02 0.04 -0.04 1.64 1.70 2qpqB1 LEU 226 HB3 0.05 -0.12 -0.10 -0.04 1.64 1.43 2qpqB1 LEU 226 HG -0.02 -0.04 -0.07 -0.04 1.64 1.47 2qpqB1 LEU 226 HD13 0.15 0.06 -0.03 -0.04 0.93 1.08 2qpqB1 LEU 226 HD23 -0.27 0.00 -0.12 -0.04 0.89 0.46 2qpqB1 ASN 227 H 0.16 0.32 0.03 -0.55 8.53 8.49 2qpqB1 ASN 227 HA 0.09 0.06 0.49 -0.75 4.76 4.64 2qpqB1 ASN 227 HB2 -0.03 -0.05 -0.12 -0.04 2.88 2.64 2qpqB1 ASN 227 HB3 -0.01 0.02 0.00 -0.04 2.79 2.76 2qpqB1 ASN 227 HD21 -0.14 0.04 -0.09 -0.04 7.03 6.80 2qpqB1 ASN 227 HD22 -0.37 -0.01 -0.05 -0.04 7.74 7.27 2qpqB1 GLN 228 H 0.10 0.50 0.19 -0.55 8.47 8.71 2qpqB1 GLN 228 HA -0.21 -0.01 0.65 -0.75 4.36 4.04 2qpqB1 GLN 228 HB2 -0.13 -0.07 0.11 -0.04 2.15 2.02 2qpqB1 GLN 228 HB3 -0.00 0.22 0.30 -0.04 2.02 2.50 2qpqB1 GLN 228 HG2 -0.63 0.15 -0.12 -0.04 2.40 1.76 2qpqB1 GLN 228 HG3 -0.46 -0.20 0.15 -0.04 2.39 1.84 2qpqB1 GLN 228 HE21 0.01 -0.00 0.03 -0.04 6.97 6.97 2qpqB1 GLN 228 HE22 0.39 0.09 -0.00 -0.04 7.69 8.13 2qpqB1 TRP 229 H -0.43 0.13 0.31 -0.55 7.97 7.43 2qpqB1 TRP 229 HA -0.20 0.33 0.90 -0.75 4.62 4.88 2qpqB1 TRP 229 HB2 -0.23 -0.04 0.08 -0.04 3.23 3.00 2qpqB1 TRP 229 HB3 -0.32 0.05 0.09 -0.04 3.23 3.00 2qpqB1 TRP 229 HD1 0.28 0.11 0.09 -0.04 7.22 7.65 2qpqB1 TRP 229 HE1 0.20 0.06 0.01 -0.04 10.20 10.42 2qpqB1 TRP 229 HE3 0.21 0.00 -0.48 -0.04 7.59 7.28 2qpqB1 TRP 229 HZ2 0.19 0.08 0.01 -0.04 7.44 7.68 2qpqB1 TRP 229 HZ3 0.07 0.03 -0.27 -0.04 7.13 6.91 2qpqB1 TRP 229 HH2 0.15 0.06 -0.05 -0.04 7.19 7.30 2qpqB1 HIS 230 H 0.15 0.17 0.20 -0.55 8.41 8.39 2qpqB1 HIS 230 HA 0.15 0.27 0.98 -0.75 4.63 5.27 2qpqB1 HIS 230 HB2 0.05 -0.03 0.22 -0.04 3.26 3.46 2qpqB1 HIS 230 HB3 0.06 0.08 0.07 -0.04 3.20 3.36 2qpqB1 HIS 230 HD2 0.00 0.00 -0.01 -0.04 6.97 6.91 2qpqB1 HIS 230 HE1 0.03 -0.08 -0.04 -0.04 7.75 7.61 2qpqB1 GLY 231 H 0.27 0.48 0.35 -0.55 8.43 8.98 2qpqB1 GLY 231 HA2 0.04 0.13 1.10 -0.51 4.01 4.77 2qpqB1 GLY 231 HA3 0.07 -0.02 0.36 -0.51 4.01 3.91 2qpqB1 LEU 232 H 0.21 0.52 0.40 -0.55 8.37 8.95 2qpqB1 LEU 232 HA 0.09 0.36 1.22 -0.75 4.35 5.27 2qpqB1 LEU 232 HB2 0.09 -0.05 0.13 -0.04 1.64 1.77 2qpqB1 LEU 232 HB3 0.07 0.08 -0.03 -0.04 1.64 1.72 2qpqB1 LEU 232 HG 0.07 -0.06 -0.28 -0.04 1.64 1.33 2qpqB1 LEU 232 HD13 0.05 0.00 -0.11 -0.04 0.93 0.82 2qpqB1 LEU 232 HD23 0.06 0.03 -0.17 -0.04 0.89 0.76 2qpqB1 LEU 233 H 0.02 0.62 0.43 -0.55 8.37 8.88 2qpqB1 LEU 233 HA -0.02 0.11 1.01 -0.75 4.35 4.69 2qpqB1 LEU 233 HB2 -0.12 -0.02 0.03 -0.04 1.64 1.49 2qpqB1 LEU 233 HB3 -0.05 0.11 -0.01 -0.04 1.64 1.65 2qpqB1 LEU 233 HG -0.28 -0.03 -0.19 -0.04 1.64 1.09 2qpqB1 LEU 233 HD13 -1.01 0.01 -0.15 -0.04 0.93 -0.26 2qpqB1 LEU 233 HD23 -0.39 -0.00 -0.31 -0.04 0.89 0.15 2qpqB1 VAL 234 H 0.02 0.72 0.31 -0.55 8.24 8.75 2qpqB1 VAL 234 HA 0.05 0.23 0.85 -0.75 4.13 4.51 2qpqB1 VAL 234 HB -0.02 0.00 0.16 -0.04 2.12 2.22 2qpqB1 VAL 234 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 2qpqB1 VAL 234 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.79 2qpqB1 PRO 235 HA -0.19 0.25 0.66 -0.51 4.44 4.65 2qpqB1 PRO 235 HB2 -0.06 -0.21 -0.05 -0.04 2.28 1.92 2qpqB1 PRO 235 HB3 -0.10 0.23 0.08 -0.04 2.02 2.18 2qpqB1 PRO 235 HG2 -0.01 0.11 -0.22 -0.04 2.03 1.87 2qpqB1 PRO 235 HG3 -0.04 0.36 0.06 -0.04 2.03 2.37 2qpqB1 PRO 235 HD2 -0.01 -0.08 0.27 -0.04 3.68 3.82 2qpqB1 PRO 235 HD3 0.02 0.26 0.20 -0.04 3.65 4.09 2qpqB1 GLY 236 H -0.20 0.59 -0.05 -0.55 8.43 8.22 2qpqB1 GLY 236 HA2 -0.03 0.00 -0.21 -0.51 4.01 3.26 2qpqB1 GLY 236 HA3 -0.07 0.21 0.15 -0.51 4.01 3.79 2qpqB1 ALA 237 H -0.06 0.08 -0.35 -0.55 8.40 7.53 2qpqB1 ALA 237 HA -0.03 0.15 0.49 -0.75 4.34 4.19 2qpqB1 ALA 237 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.38 2qpqB1 THR 238 H -0.05 0.48 -0.39 -0.55 8.28 7.77 2qpqB1 THR 238 HA -0.07 0.29 0.43 -0.75 4.39 4.28 2qpqB1 THR 238 HB -0.06 -0.01 -0.02 -0.04 4.32 4.19 2qpqB1 THR 238 HG23 -0.15 -0.00 -0.23 -0.04 1.22 0.80 2qpqB1 PRO 239 HA -0.05 0.05 0.52 -0.51 4.44 4.45 2qpqB1 PRO 239 HB2 -0.10 -0.20 0.09 -0.04 2.28 2.02 2qpqB1 PRO 239 HB3 -0.06 -0.00 0.15 -0.04 2.02 2.07 2qpqB1 PRO 239 HG2 -0.07 0.03 0.15 -0.04 2.03 2.09 2qpqB1 PRO 239 HG3 -0.05 0.07 0.17 -0.04 2.03 2.18 2qpqB1 PRO 239 HD2 -0.11 0.11 0.29 -0.04 3.68 3.93 2qpqB1 PRO 239 HD3 -0.06 0.36 0.37 -0.04 3.65 4.28 2qpqB1 MET 240 H -0.04 0.18 0.20 -0.55 8.47 8.26 2qpqB1 MET 240 HA -0.05 0.14 0.45 -0.75 4.52 4.31 2qpqB1 MET 240 HB2 -0.03 0.09 0.17 -0.04 2.15 2.33 2qpqB1 MET 240 HB3 -0.03 -0.02 0.14 -0.04 2.03 2.08 2qpqB1 MET 240 HG2 -0.03 0.02 0.03 -0.04 2.63 2.61 2qpqB1 MET 240 HG3 -0.03 -0.01 -0.11 -0.04 2.56 2.36 2qpqB1 MET 240 HE3 -0.04 0.00 0.03 -0.04 2.10 2.05 2qpqB1 ALA 241 H -0.05 0.11 -0.14 -0.55 8.40 7.77 2qpqB1 ALA 241 HA -0.02 0.06 0.40 -0.75 4.34 4.03 2qpqB1 ALA 241 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 2qpqB1 VAL 242 H -0.14 0.14 -0.28 -0.55 8.24 7.41 2qpqB1 VAL 242 HA -0.33 0.13 0.62 -0.75 4.13 3.80 2qpqB1 VAL 242 HB -0.28 0.13 -0.03 -0.04 2.12 1.91 2qpqB1 VAL 242 HG13 -1.02 0.01 -0.25 -0.04 0.97 -0.33 2qpqB1 VAL 242 HG23 -0.35 -0.00 0.01 -0.04 0.95 0.57 2qpqB1 ARG 243 H -0.11 0.50 -0.15 -0.55 8.46 8.16 2qpqB1 ARG 243 HA -0.04 0.02 0.37 -0.75 4.34 3.94 2qpqB1 ARG 243 HB2 -0.04 0.07 0.21 -0.04 1.90 2.10 2qpqB1 ARG 243 HB3 -0.01 -0.02 0.09 -0.04 1.80 1.81 2qpqB1 ARG 243 HG2 -0.03 -0.02 -0.12 -0.04 1.67 1.45 2qpqB1 ARG 243 HG3 -0.07 0.03 -0.14 -0.04 1.67 1.44 2qpqB1 ARG 243 HD2 -0.04 0.13 -0.14 -0.04 3.22 3.13 2qpqB1 ARG 243 HD3 -0.05 -0.10 -0.16 -0.04 3.22 2.88 2qpqB1 GLN 244 H -0.02 0.51 -0.23 -0.55 8.47 8.19 2qpqB1 GLN 244 HA 0.10 -0.03 0.46 -0.75 4.36 4.14 2qpqB1 GLN 244 HB2 0.00 0.11 0.11 -0.04 2.15 2.33 2qpqB1 GLN 244 HB3 0.02 0.12 0.11 -0.04 2.02 2.23 2qpqB1 GLN 244 HG2 0.03 -0.01 0.01 -0.04 2.40 2.39 2qpqB1 GLN 244 HG3 0.08 -0.02 0.04 -0.04 2.39 2.45 2qpqB1 GLN 244 HE21 -0.13 -0.10 0.07 -0.04 6.97 6.77 2qpqB1 GLN 244 HE22 0.05 0.00 0.11 -0.04 7.69 7.82 2qpqB1 LYS 245 H 0.02 0.60 -0.04 -0.55 8.42 8.44 2qpqB1 LYS 245 HA 0.07 -0.01 0.52 -0.75 4.32 4.15 2qpqB1 LYS 245 HB2 0.09 0.00 0.18 -0.04 1.87 2.10 2qpqB1 LYS 245 HB3 0.09 0.04 0.21 -0.04 1.79 2.09 2qpqB1 LYS 245 HG2 0.41 0.15 -0.06 -0.04 1.46 1.92 2qpqB1 LYS 245 HG3 0.25 -0.05 -0.25 -0.04 1.46 1.38 2qpqB1 LYS 245 HD2 0.07 0.04 0.09 -0.04 1.69 1.85 2qpqB1 LYS 245 HD3 0.08 -0.12 0.14 -0.04 1.68 1.73 2qpqB1 LYS 245 HE2 0.11 0.33 0.13 -0.04 2.99 3.51 2qpqB1 LYS 245 HE3 0.05 -0.05 0.07 -0.04 2.99 3.03 2qpqB1 LEU 246 H 0.07 0.66 -0.18 -0.55 8.37 8.37 2qpqB1 LEU 246 HA 0.11 0.03 0.44 -0.75 4.35 4.18 2qpqB1 LEU 246 HB2 0.06 0.10 0.08 -0.04 1.64 1.84 2qpqB1 LEU 246 HB3 0.08 -0.11 -0.08 -0.04 1.64 1.49 2qpqB1 LEU 246 HG 0.15 0.08 -0.00 -0.04 1.64 1.82 2qpqB1 LEU 246 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.78 2qpqB1 LEU 246 HD23 0.21 0.00 -0.04 -0.04 0.89 1.02 2qpqB1 TYR 247 H 0.16 0.54 -0.13 -0.55 8.29 8.30 2qpqB1 TYR 247 HA 0.01 -0.04 0.42 -0.75 4.56 4.19 2qpqB1 TYR 247 HB2 0.00 0.10 0.21 -0.04 3.06 3.34 2qpqB1 TYR 247 HB3 0.00 0.08 0.29 -0.04 2.98 3.30 2qpqB1 TYR 247 HD2 -0.01 0.06 -0.00 -0.04 7.15 7.16 2qpqB1 TYR 247 HE2 -0.02 -0.04 -0.16 -0.04 6.85 6.59 2qpqB1 ASP 248 H 0.07 0.69 -0.00 -0.55 8.40 8.62 2qpqB1 ASP 248 HA -0.24 -0.08 0.36 -0.75 4.63 3.92 2qpqB1 ASP 248 HB2 0.01 0.18 0.18 -0.04 2.71 3.04 2qpqB1 ASP 248 HB3 -0.02 -0.03 0.06 -0.04 2.70 2.66 2qpqB1 GLY 249 H -0.02 0.58 -0.10 -0.55 8.43 8.34 2qpqB1 GLY 249 HA2 -0.03 0.07 0.25 -0.51 4.01 3.78 2qpqB1 GLY 249 HA3 -0.02 0.07 0.21 -0.51 4.01 3.75 2qpqB1 ILE 250 H -0.20 0.09 -0.04 -0.55 8.25 7.55 2qpqB1 ILE 250 HA -0.04 0.02 -0.22 -0.75 4.18 3.19 2qpqB1 ILE 250 HB -0.06 0.18 0.09 -0.04 1.89 2.06 2qpqB1 ILE 250 HG12 0.01 -0.12 -0.10 -0.04 1.49 1.23 2qpqB1 ILE 250 HG13 -0.00 0.02 -0.07 -0.04 1.21 1.12 2qpqB1 ILE 250 HG23 -0.02 -0.04 -0.17 -0.04 0.93 0.66 2qpqB1 ILE 250 HD13 0.04 0.02 -0.14 -0.04 0.88 0.76 2qpqB1 ALA 251 H -0.32 0.34 0.15 -0.55 8.40 8.02 2qpqB1 ALA 251 HA -0.17 0.04 0.54 -0.75 4.34 3.99 2qpqB1 ALA 251 HB3 -0.56 0.03 0.05 -0.04 1.41 0.89 2qpqB1 LYS 252 H -0.15 0.52 -0.34 -0.55 8.42 7.90 2qpqB1 LYS 252 HA -0.08 -0.02 0.43 -0.75 4.32 3.90 2qpqB1 LYS 252 HB2 -0.06 0.14 0.07 -0.04 1.87 1.98 2qpqB1 LYS 252 HB3 -0.06 -0.09 0.06 -0.04 1.79 1.67 2qpqB1 LYS 252 HG2 -0.11 0.41 0.13 -0.04 1.46 1.86 2qpqB1 LYS 252 HG3 -0.06 0.06 0.05 -0.04 1.46 1.47 2qpqB1 LYS 252 HD2 -0.05 -0.08 0.03 -0.04 1.69 1.55 2qpqB1 LYS 252 HD3 -0.07 -0.08 0.00 -0.04 1.68 1.50 2qpqB1 LYS 252 HE2 -0.03 0.07 0.02 -0.04 2.99 3.02 2qpqB1 LYS 252 HE3 -0.03 -0.08 0.01 -0.04 2.99 2.85 2qpqB1 VAL 253 H -0.07 0.28 -0.25 -0.55 8.24 7.66 2qpqB1 VAL 253 HA -0.10 0.01 0.42 -0.75 4.13 3.70 2qpqB1 VAL 253 HB -0.02 0.21 0.11 -0.04 2.12 2.38 2qpqB1 VAL 253 HG13 0.04 -0.04 -0.13 -0.04 0.97 0.79 2qpqB1 VAL 253 HG23 0.03 0.04 -0.10 -0.04 0.95 0.88 2qpqB1 MET 254 H -0.08 0.36 -0.22 -0.55 8.47 7.99 2qpqB1 MET 254 HA -0.06 -0.02 0.34 -0.75 4.52 4.03 2qpqB1 MET 254 HB2 -0.06 0.09 0.15 -0.04 2.15 2.29 2qpqB1 MET 254 HB3 -0.04 -0.04 0.07 -0.04 2.03 1.98 2qpqB1 MET 254 HG2 -0.06 0.23 0.04 -0.04 2.63 2.81 2qpqB1 MET 254 HG3 -0.04 0.03 0.07 -0.04 2.56 2.57 2qpqB1 MET 254 HE3 -0.02 0.00 -0.11 -0.04 2.10 1.94 2qpqB1 GLN 255 H -0.07 0.40 -0.26 -0.55 8.47 7.99 2qpqB1 GLN 255 HA -0.04 0.01 0.45 -0.75 4.36 4.03 2qpqB1 GLN 255 HB2 -0.06 0.15 0.11 -0.04 2.15 2.30 2qpqB1 GLN 255 HB3 -0.04 -0.10 -0.02 -0.04 2.02 1.82 2qpqB1 GLN 255 HG2 -0.03 -0.08 -0.02 -0.04 2.40 2.23 2qpqB1 GLN 255 HG3 -0.05 0.16 0.01 -0.04 2.39 2.47 2qpqB1 GLN 255 HE21 -0.05 -0.02 -0.10 -0.04 6.97 6.76 2qpqB1 GLN 255 HE22 -0.04 -0.03 -0.11 -0.04 7.69 7.47 2qpqB1 ARG 256 H -0.10 0.40 -0.19 -0.55 8.46 8.01 2qpqB1 ARG 256 HA -0.10 -0.03 0.48 -0.75 4.34 3.94 2qpqB1 ARG 256 HB2 -0.21 0.38 0.16 -0.04 1.90 2.19 2qpqB1 ARG 256 HB3 -0.24 -0.28 0.03 -0.04 1.80 1.27 2qpqB1 ARG 256 HG2 -0.17 -0.07 0.10 -0.04 1.67 1.49 2qpqB1 ARG 256 HG3 -0.16 0.24 0.14 -0.04 1.67 1.84 2qpqB1 ARG 256 HD2 -0.45 0.07 0.08 -0.04 3.22 2.88 2qpqB1 ARG 256 HD3 -0.71 -0.12 0.04 -0.04 3.22 2.40 2qpqB1 ASP 257 H -0.07 0.15 0.23 -0.55 8.40 8.17 2qpqB1 ASP 257 HA -0.04 0.13 0.53 -0.75 4.63 4.50 2qpqB1 ASP 257 HB2 -0.04 -0.04 0.18 -0.04 2.71 2.77 2qpqB1 ASP 257 HB3 -0.03 0.03 -0.05 -0.04 2.70 2.61 2qpqB1 ASP 258 H -0.08 0.11 -0.04 -0.55 8.40 7.83 2qpqB1 ASP 258 HA -0.03 0.08 0.43 -0.75 4.63 4.36 2qpqB1 ASP 258 HB2 -0.08 -0.01 0.11 -0.04 2.71 2.69 2qpqB1 ASP 258 HB3 -0.17 0.03 0.01 -0.04 2.70 2.53 2qpqB1 VAL 259 H -0.13 0.05 -0.54 -0.55 8.24 7.07 2qpqB1 VAL 259 HA -0.04 0.04 0.51 -0.75 4.13 3.89 2qpqB1 VAL 259 HB -0.13 0.20 0.09 -0.04 2.12 2.25 2qpqB1 VAL 259 HG13 -0.06 -0.00 -0.15 -0.04 0.97 0.72 2qpqB1 VAL 259 HG23 -0.19 -0.03 -0.07 -0.04 0.95 0.62 2qpqB1 GLN 260 H -0.06 1.14 0.15 -0.55 8.47 9.16 2qpqB1 GLN 260 HA -0.02 0.00 0.45 -0.75 4.36 4.04 2qpqB1 GLN 260 HB2 -0.03 -0.05 0.12 -0.04 2.15 2.15 2qpqB1 GLN 260 HB3 -0.01 -0.11 0.02 -0.04 2.02 1.88 2qpqB1 GLN 260 HG2 -0.04 0.36 0.13 -0.04 2.40 2.81 2qpqB1 GLN 260 HG3 -0.03 0.11 0.00 -0.04 2.39 2.43 2qpqB1 GLN 260 HE21 0.01 -0.05 0.02 -0.04 6.97 6.91 2qpqB1 GLN 260 HE22 0.01 -0.06 0.07 -0.04 7.69 7.66 2qpqB1 LYS 261 H -0.02 0.53 -0.42 -0.55 8.42 7.95 2qpqB1 LYS 261 HA 0.00 -0.01 0.34 -0.75 4.32 3.90 2qpqB1 LYS 261 HB2 -0.01 0.24 0.15 -0.04 1.87 2.21 2qpqB1 LYS 261 HB3 -0.01 0.01 0.02 -0.04 1.79 1.77 2qpqB1 LYS 261 HG2 0.00 -0.04 0.05 -0.04 1.46 1.43 2qpqB1 LYS 261 HG3 -0.01 -0.04 -0.00 -0.04 1.46 1.37 2qpqB1 LYS 261 HD2 -0.00 0.01 -0.07 -0.04 1.69 1.59 2qpqB1 LYS 261 HD3 0.00 -0.02 -0.09 -0.04 1.68 1.54 2qpqB1 LYS 261 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2qpqB1 LYS 261 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2qpqB1 LYS 262 H -0.01 0.41 -0.08 -0.55 8.42 8.19 2qpqB1 LYS 262 HA 0.01 0.04 0.64 -0.75 4.32 4.26 2qpqB1 LYS 262 HB2 0.00 0.06 0.19 -0.04 1.87 2.08 2qpqB1 LYS 262 HB3 -0.01 0.06 0.19 -0.04 1.79 1.98 2qpqB1 LYS 262 HG2 0.00 -0.05 0.02 -0.04 1.46 1.40 2qpqB1 LYS 262 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2qpqB1 LYS 262 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 2qpqB1 LYS 262 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 2qpqB1 LYS 262 HE2 0.02 0.05 0.01 -0.04 2.99 3.03 2qpqB1 LYS 262 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 2qpqB1 LEU 263 H -0.01 0.72 -0.16 -0.55 8.37 8.37 2qpqB1 LEU 263 HA -0.02 0.02 0.52 -0.75 4.35 4.11 2qpqB1 LEU 263 HB2 -0.03 0.20 0.10 -0.04 1.64 1.87 2qpqB1 LEU 263 HB3 0.02 -0.03 -0.03 -0.04 1.64 1.56 2qpqB1 LEU 263 HG -0.28 -0.07 0.01 -0.04 1.64 1.25 2qpqB1 LEU 263 HD13 -0.22 -0.01 -0.09 -0.04 0.93 0.57 2qpqB1 LEU 263 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.73 2qpqB1 ALA 264 H 0.03 0.78 0.19 -0.55 8.40 8.86 2qpqB1 ALA 264 HA 0.07 0.12 0.71 -0.75 4.34 4.48 2qpqB1 ALA 264 HB3 0.03 -0.00 0.14 -0.04 1.41 1.53 2qpqB1 ASP 265 H 0.03 0.38 -0.43 -0.55 8.40 7.84 2qpqB1 ASP 265 HA 0.03 0.01 0.38 -0.75 4.63 4.29 2qpqB1 ASP 265 HB2 0.02 0.34 0.44 -0.04 2.71 3.47 2qpqB1 ASP 265 HB3 0.03 -0.03 0.03 -0.04 2.70 2.68 2qpqB1 LEU 266 H 0.11 0.27 -0.36 -0.55 8.37 7.84 2qpqB1 LEU 266 HA 0.08 0.18 0.86 -0.75 4.35 4.71 2qpqB1 LEU 266 HB2 0.12 0.21 0.15 -0.04 1.64 2.08 2qpqB1 LEU 266 HB3 0.44 -0.09 0.05 -0.04 1.64 1.99 2qpqB1 LEU 266 HG 0.13 -0.07 0.02 -0.04 1.64 1.68 2qpqB1 LEU 266 HD13 0.12 -0.02 0.10 -0.04 0.93 1.09 2qpqB1 LEU 266 HD23 0.05 0.03 -0.02 -0.04 0.89 0.90 2qpqB1 GLY 267 H 0.10 0.37 -0.30 -0.55 8.43 8.05 2qpqB1 GLY 267 HA2 0.03 -0.06 0.30 -0.51 4.01 3.76 2qpqB1 GLY 267 HA3 -0.02 0.04 0.62 -0.51 4.01 4.14 2qpqB1 TYR 268 H 0.28 0.59 0.18 -0.55 8.29 8.79 2qpqB1 TYR 268 HA 0.06 0.49 1.06 -0.75 4.56 5.42 2qpqB1 TYR 268 HB2 0.00 0.06 0.09 -0.04 3.06 3.17 2qpqB1 TYR 268 HB3 0.02 -0.14 -0.00 -0.04 2.98 2.82 2qpqB1 TYR 268 HD2 -0.08 -0.04 -0.18 -0.04 7.15 6.80 2qpqB1 TYR 268 HE2 -0.36 -0.00 -0.10 -0.04 6.85 6.34 2qpqB1 SER 269 H 0.21 0.30 0.17 -0.55 8.46 8.59 2qpqB1 SER 269 HA 0.12 0.14 0.82 -0.75 4.49 4.82 2qpqB1 SER 269 HB2 0.08 0.00 0.06 -0.04 3.95 4.06 2qpqB1 SER 269 HB3 0.19 -0.08 0.13 -0.04 3.93 4.13 2qpqB1 THR 270 H 0.10 0.20 0.01 -0.55 8.28 8.04 2qpqB1 THR 270 HA 0.07 0.10 0.31 -0.75 4.39 4.11 2qpqB1 THR 270 HB 0.04 -0.05 0.12 -0.04 4.32 4.39 2qpqB1 THR 270 HG23 0.01 0.03 -0.14 -0.04 1.22 1.08 2qpqB1 ALA 271 H 0.02 0.21 0.01 -0.55 8.40 8.09 2qpqB1 ALA 271 HA 0.06 0.17 0.36 -0.75 4.34 4.17 2qpqB1 ALA 271 HB3 0.06 -0.03 0.01 -0.04 1.41 1.40 2qpqB1 SER 272 H 0.04 0.12 -0.05 -0.55 8.46 8.02 2qpqB1 SER 272 HA 0.09 0.25 0.48 -0.75 4.49 4.56 2qpqB1 SER 272 HB2 0.11 -0.03 0.03 -0.04 3.95 4.02 2qpqB1 SER 272 HB3 0.31 -0.02 0.15 -0.04 3.93 4.32 2qpqB1 ASP 273 H -0.07 0.16 0.04 -0.55 8.40 7.99 2qpqB1 ASP 273 HA -0.07 0.03 0.67 -0.75 4.63 4.51 2qpqB1 ASP 273 HB2 -0.27 -0.09 0.18 -0.04 2.71 2.48 2qpqB1 ASP 273 HB3 -0.09 0.00 -0.04 -0.04 2.70 2.54 2qpqB1 GLY 274 H -0.26 0.06 0.15 -0.55 8.43 7.84 2qpqB1 GLY 274 HA2 -0.38 0.29 0.55 -0.51 4.01 3.96 2qpqB1 GLY 274 HA3 -0.82 0.03 0.37 -0.51 4.01 3.08 2qpqB1 PRO 275 HA -0.00 0.24 0.09 -0.51 4.44 4.26 2qpqB1 PRO 275 HB2 -0.07 -0.22 0.21 -0.04 2.28 2.17 2qpqB1 PRO 275 HB3 -0.04 0.18 0.13 -0.04 2.02 2.25 2qpqB1 PRO 275 HG2 -0.05 -0.01 0.01 -0.04 2.03 1.94 2qpqB1 PRO 275 HG3 0.00 0.22 0.07 -0.04 2.03 2.28 2qpqB1 PRO 275 HD2 -0.29 0.01 0.19 -0.04 3.68 3.54 2qpqB1 PRO 275 HD3 -0.31 0.22 0.28 -0.04 3.65 3.80 2qpqB1 GLU 276 H -0.08 0.18 0.05 -0.55 8.60 8.20 2qpqB1 GLU 276 HA -0.06 0.10 0.34 -0.75 4.29 3.91 2qpqB1 GLU 276 HB2 -0.07 -0.02 0.12 -0.04 2.09 2.08 2qpqB1 GLU 276 HB3 -0.05 0.05 -0.08 -0.04 1.99 1.86 2qpqB1 GLU 276 HG2 -0.04 0.03 0.06 -0.04 2.34 2.35 2qpqB1 GLU 276 HG3 -0.05 0.01 0.07 -0.04 2.34 2.34 2qpqB1 VAL 277 H -0.07 0.09 -0.33 -0.55 8.24 7.38 2qpqB1 VAL 277 HA -0.04 0.11 0.48 -0.75 4.13 3.93 2qpqB1 VAL 277 HB -0.07 -0.05 0.04 -0.04 2.12 1.99 2qpqB1 VAL 277 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 2qpqB1 VAL 277 HG23 -0.05 0.02 0.00 -0.04 0.95 0.88 2qpqB1 PHE 278 H 0.05 0.65 -0.17 -0.55 8.34 8.31 2qpqB1 PHE 278 HA -0.27 -0.03 0.51 -0.75 4.62 4.07 2qpqB1 PHE 278 HB2 -0.17 0.08 -0.14 -0.04 3.15 2.88 2qpqB1 PHE 278 HB3 -0.17 0.15 -0.19 -0.04 3.06 2.82 2qpqB1 PHE 278 HD2 -0.36 -0.01 -0.13 -0.04 7.28 6.75 2qpqB1 PHE 278 HE2 -1.05 -0.02 -0.17 -0.04 7.38 6.10 2qpqB1 PHE 278 HZ -0.07 -0.01 -0.23 -0.04 7.32 6.96 2qpqB1 GLN 279 H -0.08 0.63 -0.15 -0.55 8.47 8.33 2qpqB1 GLN 279 HA -0.28 0.01 0.42 -0.75 4.36 3.75 2qpqB1 GLN 279 HB2 -0.11 0.01 0.07 -0.04 2.15 2.08 2qpqB1 GLN 279 HB3 -0.08 0.02 0.14 -0.04 2.02 2.07 2qpqB1 GLN 279 HG2 -0.05 0.02 0.01 -0.04 2.40 2.35 2qpqB1 GLN 279 HG3 -0.06 -0.02 -0.19 -0.04 2.39 2.08 2qpqB1 GLN 279 HE21 -0.00 0.15 0.05 -0.04 6.97 7.13 2qpqB1 GLN 279 HE22 -0.02 -0.08 0.03 -0.04 7.69 7.58 2qpqB1 LYS 280 H -0.07 0.55 -0.03 -0.55 8.42 8.31 2qpqB1 LYS 280 HA -0.05 -0.01 0.40 -0.75 4.32 3.90 2qpqB1 LYS 280 HB2 -0.04 0.06 0.18 -0.04 1.87 2.03 2qpqB1 LYS 280 HB3 -0.04 0.04 0.15 -0.04 1.79 1.90 2qpqB1 LYS 280 HG2 -0.03 -0.01 -0.08 -0.04 1.46 1.30 2qpqB1 LYS 280 HG3 -0.03 -0.02 0.07 -0.04 1.46 1.44 2qpqB1 LYS 280 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.63 2qpqB1 LYS 280 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 2qpqB1 LYS 280 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2qpqB1 LYS 280 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 2qpqB1 MET 281 H -0.08 0.47 -0.39 -0.55 8.47 7.91 2qpqB1 MET 281 HA -0.05 -0.02 0.41 -0.75 4.52 4.10 2qpqB1 MET 281 HB2 -0.06 0.18 0.24 -0.04 2.15 2.47 2qpqB1 MET 281 HB3 -0.32 -0.10 0.23 -0.04 2.03 1.81 2qpqB1 MET 281 HG2 -0.24 -0.04 -0.02 -0.04 2.63 2.29 2qpqB1 MET 281 HG3 -0.03 -0.00 0.03 -0.04 2.56 2.52 2qpqB1 MET 281 HE3 -0.02 0.02 -0.08 -0.04 2.10 1.97 2qpqB1 VAL 282 H -0.47 0.43 0.05 -0.55 8.24 7.69 2qpqB1 VAL 282 HA 0.07 -0.10 0.25 -0.75 4.13 3.60 2qpqB1 VAL 282 HB -0.27 0.15 0.11 -0.04 2.12 2.07 2qpqB1 VAL 282 HG13 0.25 -0.01 -0.16 -0.04 0.97 1.00 2qpqB1 VAL 282 HG23 -1.11 0.02 -0.01 -0.04 0.95 -0.19 2qpqB1 GLU 283 H -0.06 0.59 -0.25 -0.55 8.60 8.33 2qpqB1 GLU 283 HA 0.05 -0.00 0.49 -0.75 4.29 4.08 2qpqB1 GLU 283 HB2 -0.02 0.07 0.18 -0.04 2.09 2.28 2qpqB1 GLU 283 HB3 0.01 -0.06 0.07 -0.04 1.99 1.97 2qpqB1 GLU 283 HG2 0.04 -0.05 0.04 -0.04 2.34 2.32 2qpqB1 GLU 283 HG3 -0.02 0.13 0.02 -0.04 2.34 2.44 2qpqB1 THR 284 H -0.02 0.60 0.22 -0.55 8.28 8.52 2qpqB1 THR 284 HA -0.02 -0.04 0.37 -0.75 4.39 3.94 2qpqB1 THR 284 HB -0.04 -0.08 0.12 -0.04 4.32 4.28 2qpqB1 THR 284 HG23 -0.02 0.01 0.14 -0.04 1.22 1.30 2qpqB1 ASP 285 H 0.01 0.44 -0.40 -0.55 8.40 7.90 2qpqB1 ASP 285 HA -0.35 0.00 0.54 -0.75 4.63 4.06 2qpqB1 ASP 285 HB2 0.25 0.06 -0.11 -0.04 2.71 2.87 2qpqB1 ASP 285 HB3 0.10 -0.01 -0.11 -0.04 2.70 2.64 2qpqB1 ILE 286 H 0.10 0.62 0.06 -0.55 8.25 8.48 2qpqB1 ILE 286 HA 0.19 0.28 0.72 -0.75 4.18 4.62 2qpqB1 ILE 286 HB 0.08 0.09 0.25 -0.04 1.89 2.26 2qpqB1 ILE 286 HG12 0.14 -0.03 0.09 -0.04 1.49 1.64 2qpqB1 ILE 286 HG13 0.23 0.16 0.16 -0.04 1.21 1.72 2qpqB1 ILE 286 HG23 0.07 -0.03 -0.08 -0.04 0.93 0.85 2qpqB1 ILE 286 HD13 0.17 -0.04 -0.14 -0.04 0.88 0.82 2qpqB1 ASP 287 H 0.01 0.57 -0.06 -0.55 8.40 8.37 2qpqB1 ASP 287 HA 0.02 -0.00 0.37 -0.75 4.63 4.26 2qpqB1 ASP 287 HB2 -0.03 0.17 0.21 -0.04 2.71 3.02 2qpqB1 ASP 287 HB3 -0.01 -0.04 0.01 -0.04 2.70 2.62 2qpqB1 ARG 288 H -0.12 0.61 0.07 -0.55 8.46 8.47 2qpqB1 ARG 288 HA -0.05 0.02 0.38 -0.75 4.34 3.94 2qpqB1 ARG 288 HB2 -0.10 -0.02 0.10 -0.04 1.90 1.84 2qpqB1 ARG 288 HB3 -0.12 0.02 0.14 -0.04 1.80 1.80 2qpqB1 ARG 288 HG2 -0.49 0.03 0.24 -0.04 1.67 1.41 2qpqB1 ARG 288 HG3 -0.62 -0.00 -0.03 -0.04 1.67 0.97 2qpqB1 ARG 288 HD2 -0.15 -0.00 -0.01 -0.04 3.22 3.02 2qpqB1 ARG 288 HD3 -0.30 -0.08 -0.02 -0.04 3.22 2.78 2qpqB1 PHE 289 H -0.15 0.59 -0.24 -0.55 8.34 7.99 2qpqB1 PHE 289 HA -0.01 -0.04 0.30 -0.75 4.62 4.11 2qpqB1 PHE 289 HB2 0.03 0.31 0.19 -0.04 3.15 3.63 2qpqB1 PHE 289 HB3 -0.00 -0.11 0.03 -0.04 3.06 2.93 2qpqB1 PHE 289 HD2 0.02 0.05 -0.21 -0.04 7.28 7.09 2qpqB1 PHE 289 HE2 -0.00 -0.04 -0.05 -0.04 7.38 7.24 2qpqB1 PHE 289 HZ 0.01 -0.10 -0.03 -0.04 7.32 7.16 2qpqB1 SER 290 H 0.12 0.66 -0.05 -0.55 8.46 8.64 2qpqB1 SER 290 HA 0.07 0.00 0.60 -0.75 4.49 4.40 2qpqB1 SER 290 HB2 0.05 0.12 0.17 -0.04 3.95 4.25 2qpqB1 SER 290 HB3 0.04 -0.04 0.01 -0.04 3.93 3.90 2qpqB1 ALA 291 H 0.04 0.61 -0.07 -0.55 8.40 8.43 2qpqB1 ALA 291 HA 0.02 -0.00 0.44 -0.75 4.34 4.05 2qpqB1 ALA 291 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 2qpqB1 LEU 292 H 0.06 0.38 -0.20 -0.55 8.37 8.07 2qpqB1 LEU 292 HA 0.02 0.08 0.59 -0.75 4.35 4.29 2qpqB1 LEU 292 HB2 0.04 0.00 0.06 -0.04 1.64 1.71 2qpqB1 LEU 292 HB3 0.09 0.08 0.14 -0.04 1.64 1.90 2qpqB1 LEU 292 HG -0.02 -0.01 -0.36 -0.04 1.64 1.21 2qpqB1 LEU 292 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2qpqB1 LEU 292 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.79 2qpqB1 THR 293 H 0.04 0.55 -0.04 -0.55 8.28 8.28 2qpqB1 THR 293 HA -0.03 -0.00 0.48 -0.75 4.39 4.09 2qpqB1 THR 293 HB -0.02 -0.07 0.08 -0.04 4.32 4.27 2qpqB1 THR 293 HG23 0.03 0.03 0.14 -0.04 1.22 1.38 2qpqB1 LYS 294 H 0.02 0.56 -0.16 -0.55 8.42 8.28 2qpqB1 LYS 294 HA 0.01 0.07 0.67 -0.75 4.32 4.31 2qpqB1 LYS 294 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 2qpqB1 LYS 294 HB3 0.01 0.06 0.12 -0.04 1.79 1.94 2qpqB1 LYS 294 HG2 0.01 -0.00 -0.13 -0.04 1.46 1.30 2qpqB1 LYS 294 HG3 0.01 -0.02 0.05 -0.04 1.46 1.45 2qpqB1 LYS 294 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 2qpqB1 LYS 294 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 2qpqB1 LYS 294 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2qpqB1 LYS 294 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 2qpqB1 GLN 295 H 0.01 0.37 -0.17 -0.55 8.47 8.13 2qpqB1 GLN 295 HA 0.01 -0.01 0.42 -0.75 4.36 4.03 2qpqB1 GLN 295 HB2 0.01 0.19 0.26 -0.04 2.15 2.57 2qpqB1 GLN 295 HB3 0.01 0.11 0.19 -0.04 2.02 2.28 2qpqB1 GLN 295 HG2 0.01 0.01 -0.05 -0.04 2.40 2.33 2qpqB1 GLN 295 HG3 0.01 -0.05 0.09 -0.04 2.39 2.40 2qpqB1 GLN 295 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2qpqB1 GLN 295 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 2qpqB1 ILE 296 H 0.00 0.19 -0.44 -0.55 8.25 7.45 2qpqB1 ILE 296 HA 0.02 0.21 0.81 -0.75 4.18 4.47 2qpqB1 ILE 296 HB 0.01 -0.03 0.09 -0.04 1.89 1.92 2qpqB1 ILE 296 HG12 -0.04 -0.04 -0.07 -0.04 1.49 1.29 2qpqB1 ILE 296 HG13 -0.02 0.05 0.01 -0.04 1.21 1.21 2qpqB1 ILE 296 HG23 0.01 0.00 -0.11 -0.04 0.93 0.78 2qpqB1 ILE 296 HD13 -0.06 -0.03 -0.17 -0.04 0.88 0.58 2qpqB1 GLY 297 H 0.00 0.22 -0.35 -0.55 8.43 7.75 2qpqB1 GLY 297 HA2 0.00 0.04 0.31 -0.51 4.01 3.84 2qpqB1 GLY 297 HA3 0.01 -0.00 0.36 -0.51 4.01 3.87 2qpqB1 LEU 298 H -0.01 0.62 0.14 -0.55 8.37 8.57 2qpqB1 LEU 298 HA 0.00 0.16 0.93 -0.75 4.35 4.69 2qpqB1 LEU 298 HB2 -0.03 0.02 -0.08 -0.04 1.64 1.51 2qpqB1 LEU 298 HB3 -0.04 -0.02 0.12 -0.04 1.64 1.65 2qpqB1 LEU 298 HG -0.03 -0.02 -0.29 -0.04 1.64 1.26 2qpqB1 LEU 298 HD13 0.10 0.02 -0.04 -0.04 0.93 0.96 2qpqB1 LEU 298 HD23 -0.15 -0.06 -0.06 -0.04 0.89 0.58 2qpqB1 LYS 299 H -0.03 0.28 0.24 -0.55 8.42 8.36 2qpqB1 LYS 299 HA -0.10 0.22 0.84 -0.75 4.32 4.53 2qpqB1 LYS 299 HB2 -0.05 -0.02 0.01 -0.04 1.87 1.77 2qpqB1 LYS 299 HB3 -0.08 -0.01 0.00 -0.04 1.79 1.66 2qpqB1 LYS 299 HG2 -0.03 -0.01 -0.36 -0.04 1.46 1.02 2qpqB1 LYS 299 HG3 -0.03 -0.06 -0.10 -0.04 1.46 1.24 2qpqB1 LYS 299 HD2 -0.04 -0.15 -0.25 -0.04 1.69 1.21 2qpqB1 LYS 299 HD3 -0.04 0.35 0.10 -0.04 1.68 2.05 2qpqB1 LYS 299 HE2 -0.01 -0.03 -0.11 -0.04 2.99 2.80 2qpqB1 LYS 299 HE3 -0.01 -0.11 -0.10 -0.04 2.99 2.72 2qpqB1 VAL 300 H -0.31 0.83 0.34 -0.55 8.24 8.56 2qpqB1 VAL 300 HA -0.15 0.15 0.91 -0.75 4.13 4.29 2qpqB1 VAL 300 HB -0.82 0.03 0.03 -0.04 2.12 1.33 2qpqB1 VAL 300 HG13 -0.22 -0.03 -0.13 -0.04 0.97 0.55 2qpqB1 VAL 300 HG23 -0.15 -0.00 -0.23 -0.04 0.95 0.53 2qpqB1 ASP 301 H -0.42 0.15 0.17 -0.55 8.40 7.75 2qpqB1 ASP 301 HA -0.08 0.15 0.38 -0.75 4.63 4.33 2qpqB1 ASP 301 HB2 0.05 0.04 0.12 -0.04 2.71 2.88 2qpqB1 ASP 301 HB3 0.07 0.01 0.11 -0.04 2.70 2.84