============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TRP 4 1.040 -4.824 24.720 17.526 -99.200 -91.000 TRP6 4 1.020 -5.311 23.211 19.284 -99.200 -91.000 PHE 7 1.000 0.982 28.958 21.495 -99.200 -91.000 TYR 8 0.840 7.764 25.429 24.962 -99.200 -91.000 PHE 12 1.000 12.218 34.310 31.373 -99.200 -91.000 TYR 22 0.840 8.770 51.249 23.190 -99.200 -91.000 TRP 33 1.040 22.044 43.139 26.474 -99.200 -91.000 TRP6 33 1.020 22.931 44.315 28.340 -99.200 -91.000 PHE 34 1.000 14.547 43.639 30.271 -99.200 -91.000 HIS 37 0.900 8.078 54.110 29.435 -99.200 -91.000 PHE 54 1.000 24.202 46.765 33.331 -99.200 -91.000 TRP 75 1.040 26.020 52.006 20.459 -99.200 -91.000 TRP6 75 1.020 26.813 54.236 20.607 -99.200 -91.000 PHE 76 1.000 20.873 53.893 26.710 -99.200 -91.000 PHE 93 1.000 24.368 53.349 31.558 -99.200 -91.000 TYR 96 0.840 28.246 59.442 22.525 -99.200 -91.000 TYR 106 0.840 10.038 55.811 19.187 -99.200 -91.000 TRP 117 1.040 23.471 55.393 10.028 -99.200 -91.000 TRP6 117 1.020 23.041 57.178 8.502 -99.200 -91.000 PHE 118 1.000 20.677 60.101 16.319 -99.200 -91.000 TYR 136 0.840 29.135 63.972 10.432 -99.200 -91.000 TYR 138 0.840 22.683 62.770 7.024 -99.200 -91.000 TYR 146 0.840 4.754 63.162 14.915 -99.200 -91.000 PHE 149 1.000 10.221 50.643 16.386 -99.200 -91.000 TRP 159 1.040 16.141 50.529 3.290 -99.200 -91.000 TRP6 159 1.020 14.652 50.837 1.463 -99.200 -91.000 PHE 160 1.000 13.872 57.454 7.357 -99.200 -91.000 TYR 180 0.840 11.154 54.131 -2.131 -99.200 -91.000 TRP 201 1.040 9.881 41.187 5.314 -99.200 -91.000 TRP6 201 1.020 7.932 40.000 4.650 -99.200 -91.000 PHE 202 1.000 6.053 48.638 5.341 -99.200 -91.000 TYR 222 0.840 2.554 38.999 3.480 -99.200 -91.000 HIS 232 0.900 5.212 49.430 19.225 -99.200 -91.000 TRP 243 1.040 8.840 34.780 14.600 -99.200 -91.000 TRP6 243 1.020 7.241 33.385 15.661 -99.200 -91.000 PHE 244 1.000 2.369 40.308 12.809 -99.200 -91.000 TRP 247 1.040 0.166 48.389 22.946 -99.200 -91.000 TRP6 247 1.020 -1.875 49.600 22.923 -99.200 -91.000 TYR 264 0.840 1.886 31.230 17.370 -99.200 -91.000 HIS 274 0.900 4.551 49.107 23.639 -99.200 -91.000 PHE 278 1.000 14.055 33.551 15.506 -99.200 -91.000 TRP 285 1.040 13.989 35.751 24.072 -99.200 -91.000 TRP6 285 1.020 13.964 35.344 26.415 -99.200 -91.000 PHE 286 1.000 6.265 37.675 23.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qc5A1 SER -3 HA -0.13 -0.10 0.22 -0.75 4.49 3.72 2qc5A1 SER -3 HB2 -0.06 -0.01 0.04 -0.04 3.95 3.88 2qc5A1 SER -3 HB3 -0.05 -0.03 0.08 -0.04 3.93 3.89 2qc5A1 GLU -2 H -0.24 0.08 0.10 -0.55 8.60 7.99 2qc5A1 GLU -2 HA -0.06 0.12 0.59 -0.75 4.29 4.19 2qc5A1 GLU -2 HB2 -0.63 -0.03 0.09 -0.04 2.09 1.48 2qc5A1 GLU -2 HB3 0.06 -0.06 0.11 -0.04 1.99 2.06 2qc5A1 GLU -2 HG2 0.09 0.03 0.03 -0.04 2.34 2.46 2qc5A1 GLU -2 HG3 -0.02 0.04 0.03 -0.04 2.34 2.35 2qc5A1 ALA -1 H 0.01 0.16 0.17 -0.55 8.40 8.19 2qc5A1 ALA -1 HA 0.06 0.15 0.24 -0.75 4.34 4.03 2qc5A1 ALA -1 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 2qc5A1 TRP 0 H 0.19 0.05 -0.20 -0.55 7.97 7.46 2qc5A1 TRP 0 HA 0.50 0.10 0.37 -0.75 4.62 4.85 2qc5A1 TRP 0 HB2 0.22 0.06 0.09 -0.04 3.23 3.55 2qc5A1 TRP 0 HB3 0.09 0.01 0.10 -0.04 3.23 3.39 2qc5A1 TRP 0 HD1 0.02 -0.04 0.02 -0.04 7.22 7.18 2qc5A1 TRP 0 HE1 0.02 0.01 0.01 -0.04 10.20 10.20 2qc5A1 TRP 0 HE3 0.07 0.04 -0.27 -0.04 7.59 7.38 2qc5A1 TRP 0 HZ2 0.02 -0.00 0.00 -0.04 7.44 7.41 2qc5A1 TRP 0 HZ3 0.01 0.02 -0.04 -0.04 7.13 7.08 2qc5A1 TRP 0 HH2 0.01 0.01 -0.01 -0.04 7.19 7.16 2qc5A1 MET 1 H -0.67 0.31 -0.34 -0.55 8.47 7.22 2qc5A1 MET 1 HA -0.25 0.10 0.59 -0.75 4.52 4.21 2qc5A1 MET 1 HB2 -0.49 0.16 0.04 -0.04 2.15 1.83 2qc5A1 MET 1 HB3 -0.35 -0.01 0.06 -0.04 2.03 1.69 2qc5A1 MET 1 HG2 -1.19 0.02 0.02 -0.04 2.63 1.43 2qc5A1 MET 1 HG3 -2.47 -0.11 0.00 -0.04 2.56 -0.06 2qc5A1 MET 1 HE3 -0.40 0.07 0.11 -0.04 2.10 1.84 2qc5A1 ASN 2 H 0.09 0.38 -0.36 -0.55 8.53 8.09 2qc5A1 ASN 2 HA 0.03 0.16 0.58 -0.75 4.76 4.78 2qc5A1 ASN 2 HB2 0.10 0.00 0.09 -0.04 2.88 3.03 2qc5A1 ASN 2 HB3 0.08 0.04 0.19 -0.04 2.79 3.06 2qc5A1 ASN 2 HD21 -0.07 -0.02 -0.25 -0.04 7.03 6.64 2qc5A1 ASN 2 HD22 -0.01 -0.08 -0.23 -0.04 7.74 7.38 2qc5A1 PHE 3 H 0.12 0.29 -0.24 -0.55 8.34 7.96 2qc5A1 PHE 3 HA 0.02 0.26 0.92 -0.75 4.62 5.06 2qc5A1 PHE 3 HB2 -0.20 0.01 0.09 -0.04 3.15 3.01 2qc5A1 PHE 3 HB3 0.03 -0.03 -0.14 -0.04 3.06 2.89 2qc5A1 PHE 3 HD2 0.14 0.02 -0.13 -0.04 7.28 7.27 2qc5A1 PHE 3 HE2 0.23 -0.03 -0.02 -0.04 7.38 7.52 2qc5A1 PHE 3 HZ 0.19 0.02 0.01 -0.04 7.32 7.50 2qc5A1 TYR 4 H -0.10 0.56 0.33 -0.55 8.29 8.52 2qc5A1 TYR 4 HA -0.30 0.09 0.46 -0.75 4.56 4.05 2qc5A1 TYR 4 HB2 -0.11 0.01 0.07 -0.04 3.06 3.00 2qc5A1 TYR 4 HB3 -0.15 0.13 0.05 -0.04 2.98 2.97 2qc5A1 TYR 4 HD2 -0.07 0.03 -0.35 -0.04 7.15 6.72 2qc5A1 TYR 4 HE2 -0.06 0.02 -0.25 -0.04 6.85 6.53 2qc5A1 LEU 5 H 0.05 0.17 0.18 -0.55 8.37 8.23 2qc5A1 LEU 5 HA -0.03 0.33 1.07 -0.75 4.35 4.96 2qc5A1 LEU 5 HB2 0.08 -0.04 0.10 -0.04 1.64 1.74 2qc5A1 LEU 5 HB3 0.08 0.01 0.03 -0.04 1.64 1.73 2qc5A1 LEU 5 HG 0.39 -0.05 -0.13 -0.04 1.64 1.81 2qc5A1 LEU 5 HD13 0.22 0.00 -0.04 -0.04 0.93 1.08 2qc5A1 LEU 5 HD23 0.19 0.01 -0.10 -0.04 0.89 0.95 2qc5A1 GLU 6 H -0.14 0.70 0.41 -0.55 8.60 9.02 2qc5A1 GLU 6 HA -0.12 0.14 0.75 -0.75 4.29 4.31 2qc5A1 GLU 6 HB2 -0.18 -0.05 0.01 -0.04 2.09 1.84 2qc5A1 GLU 6 HB3 -0.35 0.06 0.00 -0.04 1.99 1.66 2qc5A1 GLU 6 HG2 -0.08 0.03 -0.00 -0.04 2.34 2.24 2qc5A1 GLU 6 HG3 -0.02 -0.02 -0.41 -0.04 2.34 1.85 2qc5A1 GLU 7 H -0.24 0.21 0.18 -0.55 8.60 8.20 2qc5A1 GLU 7 HA -0.05 0.32 1.12 -0.75 4.29 4.93 2qc5A1 GLU 7 HB2 -0.07 -0.02 -0.16 -0.04 2.09 1.80 2qc5A1 GLU 7 HB3 -0.02 0.03 0.02 -0.04 1.99 1.99 2qc5A1 GLU 7 HG2 -0.02 -0.02 -0.16 -0.04 2.34 2.09 2qc5A1 GLU 7 HG3 -0.08 -0.02 -0.01 -0.04 2.34 2.18 2qc5A1 PHE 8 H 0.16 0.71 0.25 -0.55 8.34 8.91 2qc5A1 PHE 8 HA -0.00 0.13 0.88 -0.75 4.62 4.87 2qc5A1 PHE 8 HB2 0.00 -0.07 0.12 -0.04 3.15 3.16 2qc5A1 PHE 8 HB3 0.02 0.08 0.02 -0.04 3.06 3.15 2qc5A1 PHE 8 HD2 0.02 0.06 -0.19 -0.04 7.28 7.13 2qc5A1 PHE 8 HE2 -0.11 -0.01 -0.18 -0.04 7.38 7.04 2qc5A1 PHE 8 HZ 0.04 -0.01 -0.14 -0.04 7.32 7.17 2qc5A1 ASN 9 H 0.02 0.14 0.07 -0.55 8.53 8.21 2qc5A1 ASN 9 HA 0.04 0.05 0.57 -0.75 4.76 4.67 2qc5A1 ASN 9 HB2 0.02 -0.01 0.08 -0.04 2.88 2.92 2qc5A1 ASN 9 HB3 0.02 0.11 0.05 -0.04 2.79 2.93 2qc5A1 ASN 9 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.93 2qc5A1 ASN 9 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 2qc5A1 LEU 10 H 0.05 0.19 0.19 -0.55 8.37 8.26 2qc5A1 LEU 10 HA 0.09 0.21 0.88 -0.75 4.35 4.77 2qc5A1 LEU 10 HB2 0.07 0.19 0.10 -0.04 1.64 1.97 2qc5A1 LEU 10 HB3 0.11 -0.17 0.11 -0.04 1.64 1.66 2qc5A1 LEU 10 HG 0.04 -0.02 -0.06 -0.04 1.64 1.56 2qc5A1 LEU 10 HD13 0.08 0.02 -0.19 -0.04 0.93 0.80 2qc5A1 LEU 10 HD23 0.11 0.03 -0.17 -0.04 0.89 0.81 2qc5A1 SER 11 H 0.07 0.09 0.11 -0.55 8.46 8.17 2qc5A1 SER 11 HA 0.03 0.09 0.30 -0.75 4.49 4.15 2qc5A1 SER 11 HB2 0.03 -0.05 0.11 -0.04 3.95 3.99 2qc5A1 SER 11 HB3 0.01 0.03 -0.09 -0.04 3.93 3.84 2qc5A1 ILE 12 H 0.04 0.05 -0.07 -0.55 8.25 7.72 2qc5A1 ILE 12 HA 0.02 0.28 0.81 -0.75 4.18 4.53 2qc5A1 ILE 12 HB 0.02 0.03 0.06 -0.04 1.89 1.96 2qc5A1 ILE 12 HG12 0.03 -0.01 -0.06 -0.04 1.49 1.41 2qc5A1 ILE 12 HG13 0.03 -0.11 -0.24 -0.04 1.21 0.85 2qc5A1 ILE 12 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 2qc5A1 ILE 12 HD13 0.01 0.01 -0.19 -0.04 0.88 0.67 2qc5A1 PRO 13 HA 0.03 0.17 0.30 -0.51 4.44 4.42 2qc5A1 PRO 13 HB2 0.02 0.04 0.03 -0.04 2.28 2.33 2qc5A1 PRO 13 HB3 0.02 0.03 0.07 -0.04 2.02 2.11 2qc5A1 PRO 13 HG2 0.02 0.04 0.01 -0.04 2.03 2.06 2qc5A1 PRO 13 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 2qc5A1 PRO 13 HD2 0.02 0.07 0.14 -0.04 3.68 3.87 2qc5A1 PRO 13 HD3 0.02 0.17 0.19 -0.04 3.65 3.99 2qc5A1 ASP 14 H 0.03 0.07 -0.36 -0.55 8.40 7.58 2qc5A1 ASP 14 HA 0.04 0.24 0.89 -0.75 4.63 5.05 2qc5A1 ASP 14 HB2 0.03 0.02 -0.18 -0.04 2.71 2.54 2qc5A1 ASP 14 HB3 0.02 -0.01 0.10 -0.04 2.70 2.77 2qc5A1 SER 15 H 0.05 0.31 -0.06 -0.55 8.46 8.21 2qc5A1 SER 15 HA -0.00 0.12 0.42 -0.75 4.49 4.28 2qc5A1 SER 15 HB2 0.06 -0.07 0.04 -0.04 3.95 3.95 2qc5A1 SER 15 HB3 0.05 -0.01 -0.03 -0.04 3.93 3.90 2qc5A1 GLY 16 H 0.03 0.21 -0.14 -0.55 8.43 7.98 2qc5A1 GLY 16 HA2 0.09 0.27 0.33 -0.51 4.01 4.18 2qc5A1 GLY 16 HA3 -0.33 -0.17 0.52 -0.51 4.01 3.52 2qc5A1 PRO 17 HA 0.29 0.29 0.66 -0.51 4.44 5.17 2qc5A1 PRO 17 HB2 0.12 0.11 -0.05 -0.04 2.28 2.42 2qc5A1 PRO 17 HB3 0.07 -0.05 -0.03 -0.04 2.02 1.97 2qc5A1 PRO 17 HG2 0.09 0.16 -0.21 -0.04 2.03 2.03 2qc5A1 PRO 17 HG3 0.09 -0.07 -0.20 -0.04 2.03 1.81 2qc5A1 PRO 17 HD2 0.13 0.44 0.08 -0.04 3.68 4.30 2qc5A1 PRO 17 HD3 0.11 -0.16 -0.07 -0.04 3.65 3.49 2qc5A1 TYR 18 H 0.33 0.32 0.30 -0.55 8.29 8.70 2qc5A1 TYR 18 HA 0.16 0.20 1.00 -0.75 4.56 5.16 2qc5A1 TYR 18 HB2 0.15 0.07 -0.07 -0.04 3.06 3.18 2qc5A1 TYR 18 HB3 0.12 -0.01 0.24 -0.04 2.98 3.29 2qc5A1 TYR 18 HD2 -0.22 0.11 -0.02 -0.04 7.15 6.98 2qc5A1 TYR 18 HE2 -0.18 -0.02 -0.06 -0.04 6.85 6.55 2qc5A1 GLY 19 H 0.39 0.19 0.35 -0.55 8.43 8.82 2qc5A1 GLY 19 HA2 0.16 0.06 0.86 -0.51 4.01 4.58 2qc5A1 GLY 19 HA3 0.28 0.16 0.50 -0.51 4.01 4.44 2qc5A1 ILE 20 H 0.22 0.26 0.30 -0.55 8.25 8.48 2qc5A1 ILE 20 HA 0.25 0.33 0.83 -0.75 4.18 4.84 2qc5A1 ILE 20 HB 0.17 0.03 -0.34 -0.04 1.89 1.70 2qc5A1 ILE 20 HG12 0.07 -0.02 -0.22 -0.04 1.49 1.28 2qc5A1 ILE 20 HG13 0.17 0.13 -0.12 -0.04 1.21 1.34 2qc5A1 ILE 20 HG23 0.19 -0.04 -0.47 -0.04 0.93 0.56 2qc5A1 ILE 20 HD13 -0.02 -0.02 -0.31 -0.04 0.88 0.49 2qc5A1 THR 21 H 0.19 0.68 0.34 -0.55 8.28 8.95 2qc5A1 THR 21 HA 0.15 0.13 0.69 -0.75 4.39 4.60 2qc5A1 THR 21 HB 0.17 0.17 -0.15 -0.04 4.32 4.47 2qc5A1 THR 21 HG23 0.16 -0.03 -0.31 -0.04 1.22 0.99 2qc5A1 SER 22 H 0.11 0.22 0.25 -0.55 8.46 8.49 2qc5A1 SER 22 HA -0.01 0.21 0.97 -0.75 4.49 4.92 2qc5A1 SER 22 HB2 -0.02 -0.03 -0.17 -0.04 3.95 3.69 2qc5A1 SER 22 HB3 0.08 0.01 0.09 -0.04 3.93 4.07 2qc5A1 SER 23 H 0.08 0.71 0.27 -0.55 8.46 8.97 2qc5A1 SER 23 HA 0.09 0.20 0.90 -0.75 4.49 4.93 2qc5A1 SER 23 HB2 0.34 0.08 -0.04 -0.04 3.95 4.29 2qc5A1 SER 23 HB3 0.21 -0.04 0.08 -0.04 3.93 4.14 2qc5A1 GLU 24 H 0.06 0.22 0.16 -0.55 8.60 8.50 2qc5A1 GLU 24 HA 0.04 0.13 0.49 -0.75 4.29 4.20 2qc5A1 GLU 24 HB2 0.04 0.01 0.12 -0.04 2.09 2.22 2qc5A1 GLU 24 HB3 0.04 0.04 0.12 -0.04 1.99 2.15 2qc5A1 GLU 24 HG2 0.04 0.03 0.06 -0.04 2.34 2.44 2qc5A1 GLU 24 HG3 0.05 0.03 0.05 -0.04 2.34 2.43 2qc5A1 ASP 25 H 0.06 0.03 -0.26 -0.55 8.40 7.68 2qc5A1 ASP 25 HA 0.03 0.20 0.63 -0.75 4.63 4.74 2qc5A1 ASP 25 HB2 0.04 0.05 0.15 -0.04 2.71 2.91 2qc5A1 ASP 25 HB3 0.05 0.03 0.07 -0.04 2.70 2.80 2qc5A1 GLY 26 H 0.02 0.40 -0.54 -0.55 8.43 7.76 2qc5A1 GLY 26 HA2 -0.02 -0.02 0.30 -0.51 4.01 3.76 2qc5A1 GLY 26 HA3 -0.02 0.12 0.54 -0.51 4.01 4.13 2qc5A1 LYS 27 H -0.01 -0.02 -0.35 -0.55 8.42 7.49 2qc5A1 LYS 27 HA -0.26 0.17 0.54 -0.75 4.32 4.02 2qc5A1 LYS 27 HB2 0.03 -0.10 -0.04 -0.04 1.87 1.72 2qc5A1 LYS 27 HB3 -0.55 0.09 -0.15 -0.04 1.79 1.14 2qc5A1 LYS 27 HG2 -0.24 -0.03 -0.14 -0.04 1.46 1.01 2qc5A1 LYS 27 HG3 -0.08 0.00 -0.09 -0.04 1.46 1.26 2qc5A1 LYS 27 HD2 0.13 -0.01 -0.09 -0.04 1.69 1.67 2qc5A1 LYS 27 HD3 -0.36 0.02 -0.12 -0.04 1.68 1.18 2qc5A1 LYS 27 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 2qc5A1 LYS 27 HE3 0.08 0.06 -0.05 -0.04 2.99 3.03 2qc5A1 VAL 28 H -0.50 0.64 0.35 -0.55 8.24 8.18 2qc5A1 VAL 28 HA -0.24 0.19 0.94 -0.75 4.13 4.27 2qc5A1 VAL 28 HB -1.06 0.07 0.16 -0.04 2.12 1.25 2qc5A1 VAL 28 HG13 -0.41 -0.00 -0.17 -0.04 0.97 0.34 2qc5A1 VAL 28 HG23 -1.47 0.00 -0.11 -0.04 0.95 -0.68 2qc5A1 TRP 29 H 0.19 0.68 0.25 -0.55 7.97 8.55 2qc5A1 TRP 29 HA -0.08 0.32 1.09 -0.75 4.62 5.20 2qc5A1 TRP 29 HB2 -0.02 -0.06 -0.12 -0.04 3.23 2.99 2qc5A1 TRP 29 HB3 -0.07 0.03 -0.17 -0.04 3.23 2.99 2qc5A1 TRP 29 HD1 -0.07 -0.01 -0.37 -0.04 7.22 6.73 2qc5A1 TRP 29 HE1 -0.07 -0.07 -0.16 -0.04 10.20 9.86 2qc5A1 TRP 29 HE3 -0.19 0.05 -0.30 -0.04 7.59 7.12 2qc5A1 TRP 29 HZ2 -0.11 0.01 -0.10 -0.04 7.44 7.20 2qc5A1 TRP 29 HZ3 -0.50 0.03 -0.27 -0.04 7.13 6.35 2qc5A1 TRP 29 HH2 -0.42 0.04 -0.14 -0.04 7.19 6.64 2qc5A1 PHE 30 H -0.17 0.67 0.30 -0.55 8.34 8.59 2qc5A1 PHE 30 HA 0.14 0.15 0.85 -0.75 4.62 5.01 2qc5A1 PHE 30 HB2 0.10 0.14 0.12 -0.04 3.15 3.47 2qc5A1 PHE 30 HB3 0.05 -0.05 -0.12 -0.04 3.06 2.90 2qc5A1 PHE 30 HD2 -0.02 0.03 -0.37 -0.04 7.28 6.88 2qc5A1 PHE 30 HE2 -0.08 -0.02 -0.29 -0.04 7.38 6.95 2qc5A1 PHE 30 HZ -0.04 -0.01 -0.20 -0.04 7.32 7.03 2qc5A1 THR 31 H 0.28 0.36 0.26 -0.55 8.28 8.63 2qc5A1 THR 31 HA 0.03 0.20 0.96 -0.75 4.39 4.83 2qc5A1 THR 31 HB 0.11 0.08 -0.11 -0.04 4.32 4.36 2qc5A1 THR 31 HG23 0.07 -0.02 -0.27 -0.04 1.22 0.95 2qc5A1 GLN 32 H 0.06 0.67 0.21 -0.55 8.47 8.86 2qc5A1 GLN 32 HA 0.19 0.24 0.46 -0.75 4.36 4.49 2qc5A1 GLN 32 HB2 0.06 -0.07 0.10 -0.04 2.15 2.20 2qc5A1 GLN 32 HB3 0.07 0.03 0.01 -0.04 2.02 2.09 2qc5A1 GLN 32 HG2 0.25 -0.01 -0.25 -0.04 2.40 2.35 2qc5A1 GLN 32 HG3 0.35 0.05 -0.55 -0.04 2.39 2.21 2qc5A1 GLN 32 HE21 0.16 -0.06 -0.09 -0.04 6.97 6.94 2qc5A1 GLN 32 HE22 0.20 0.01 -0.12 -0.04 7.69 7.74 2qc5A1 HIS 33 H 0.16 0.73 0.25 -0.55 8.41 9.01 2qc5A1 HIS 33 HA 0.02 -0.10 0.32 -0.75 4.63 4.12 2qc5A1 HIS 33 HB2 -0.02 -0.17 0.06 -0.04 3.26 3.09 2qc5A1 HIS 33 HB3 0.01 0.25 0.14 -0.04 3.20 3.55 2qc5A1 HIS 33 HD2 0.13 0.24 0.04 -0.04 6.97 7.33 2qc5A1 HIS 33 HE1 0.05 -0.01 -0.04 -0.04 7.75 7.70 2qc5A1 LYS 34 H -0.43 0.28 -0.02 -0.55 8.42 7.70 2qc5A1 LYS 34 HA -0.10 0.09 0.63 -0.75 4.32 4.18 2qc5A1 LYS 34 HB2 -0.15 -0.05 -0.22 -0.04 1.87 1.42 2qc5A1 LYS 34 HB3 -0.08 0.03 0.00 -0.04 1.79 1.70 2qc5A1 LYS 34 HG2 -0.17 -0.01 -0.03 -0.04 1.46 1.22 2qc5A1 LYS 34 HG3 -0.76 -0.06 -0.06 -0.04 1.46 0.54 2qc5A1 LYS 34 HD2 -0.06 -0.02 -0.13 -0.04 1.69 1.45 2qc5A1 LYS 34 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 2qc5A1 LYS 34 HE2 0.08 -0.02 -0.01 -0.04 2.99 3.00 2qc5A1 LYS 34 HE3 0.08 -0.00 -0.02 -0.04 2.99 3.01 2qc5A1 ALA 35 H -0.04 0.40 -0.02 -0.55 8.40 8.19 2qc5A1 ALA 35 HA -0.01 0.12 0.53 -0.75 4.34 4.22 2qc5A1 ALA 35 HB3 0.01 -0.02 0.03 -0.04 1.41 1.39 2qc5A1 ASN 36 H -0.00 0.22 -0.45 -0.55 8.53 7.75 2qc5A1 ASN 36 HA -0.00 -0.06 0.33 -0.75 4.76 4.27 2qc5A1 ASN 36 HB2 -0.01 0.02 -0.24 -0.04 2.88 2.62 2qc5A1 ASN 36 HB3 -0.02 0.14 0.31 -0.04 2.79 3.17 2qc5A1 ASN 36 HD21 -0.04 0.63 0.08 -0.04 7.03 7.66 2qc5A1 ASN 36 HD22 -0.05 0.08 0.04 -0.04 7.74 7.78 2qc5A1 LYS 37 H -0.00 0.35 0.06 -0.55 8.42 8.27 2qc5A1 LYS 37 HA -0.00 0.25 1.07 -0.75 4.32 4.88 2qc5A1 LYS 37 HB2 -0.01 -0.10 -0.15 -0.04 1.87 1.58 2qc5A1 LYS 37 HB3 0.01 0.03 -0.07 -0.04 1.79 1.72 2qc5A1 LYS 37 HG2 0.00 -0.01 -0.54 -0.04 1.46 0.88 2qc5A1 LYS 37 HG3 0.00 -0.08 -0.17 -0.04 1.46 1.16 2qc5A1 LYS 37 HD2 0.01 -0.09 -0.34 -0.04 1.69 1.22 2qc5A1 LYS 37 HD3 0.00 0.15 -0.22 -0.04 1.68 1.57 2qc5A1 LYS 37 HE2 -0.01 0.00 -0.10 -0.04 2.99 2.85 2qc5A1 LYS 37 HE3 -0.00 0.09 -0.10 -0.04 2.99 2.93 2qc5A1 ILE 38 H 0.09 0.63 0.27 -0.55 8.25 8.68 2qc5A1 ILE 38 HA -0.09 0.23 0.83 -0.75 4.18 4.40 2qc5A1 ILE 38 HB 0.08 -0.02 0.04 -0.04 1.89 1.95 2qc5A1 ILE 38 HG12 -0.36 -0.02 -0.21 -0.04 1.49 0.86 2qc5A1 ILE 38 HG13 -0.79 -0.01 -0.18 -0.04 1.21 0.19 2qc5A1 ILE 38 HG23 0.05 0.00 -0.21 -0.04 0.93 0.73 2qc5A1 ILE 38 HD13 -0.61 0.04 -0.17 -0.04 0.88 0.10 2qc5A1 SER 39 H -0.32 0.68 0.24 -0.55 8.46 8.52 2qc5A1 SER 39 HA -0.07 0.32 1.10 -0.75 4.49 5.08 2qc5A1 SER 39 HB2 -1.52 -0.01 -0.07 -0.04 3.95 2.31 2qc5A1 SER 39 HB3 -0.55 0.05 -0.10 -0.04 3.93 3.29 2qc5A1 SER 40 H -0.40 0.52 0.35 -0.55 8.46 8.38 2qc5A1 SER 40 HA -0.94 0.33 1.16 -0.75 4.49 4.28 2qc5A1 SER 40 HB2 -1.39 -0.04 -0.01 -0.04 3.95 2.47 2qc5A1 SER 40 HB3 -3.12 -0.00 -0.05 -0.04 3.93 0.71 2qc5A1 LEU 41 H -0.49 0.68 0.30 -0.55 8.37 8.31 2qc5A1 LEU 41 HA -0.20 0.28 0.87 -0.75 4.35 4.55 2qc5A1 LEU 41 HB2 -0.01 0.02 -0.14 -0.04 1.64 1.48 2qc5A1 LEU 41 HB3 -0.32 -0.03 0.08 -0.04 1.64 1.32 2qc5A1 LEU 41 HG -0.50 0.03 -0.22 -0.04 1.64 0.90 2qc5A1 LEU 41 HD13 -0.17 -0.01 -0.20 -0.04 0.93 0.51 2qc5A1 LEU 41 HD23 -0.67 -0.01 -0.12 -0.04 0.89 0.05 2qc5A1 ASP 42 H -0.18 0.55 0.15 -0.55 8.40 8.37 2qc5A1 ASP 42 HA -0.22 0.16 0.65 -0.75 4.63 4.47 2qc5A1 ASP 42 HB2 -0.10 -0.02 0.13 -0.04 2.71 2.68 2qc5A1 ASP 42 HB3 -0.15 0.08 0.00 -0.04 2.70 2.59 2qc5A1 GLN 43 H -0.07 0.18 0.12 -0.55 8.47 8.16 2qc5A1 GLN 43 HA 0.01 0.15 0.32 -0.75 4.36 4.08 2qc5A1 GLN 43 HB2 -0.00 0.01 0.02 -0.04 2.15 2.14 2qc5A1 GLN 43 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 2qc5A1 GLN 43 HG2 -0.01 0.04 0.05 -0.04 2.40 2.44 2qc5A1 GLN 43 HG3 -0.04 0.12 0.02 -0.04 2.39 2.46 2qc5A1 GLN 43 HE21 -0.06 -0.02 -0.07 -0.04 6.97 6.78 2qc5A1 GLN 43 HE22 -0.06 -0.15 -0.33 -0.04 7.69 7.11 2qc5A1 SER 44 H -0.02 -0.02 -0.28 -0.55 8.46 7.60 2qc5A1 SER 44 HA 0.04 0.25 0.81 -0.75 4.49 4.83 2qc5A1 SER 44 HB2 0.02 0.06 0.12 -0.04 3.95 4.11 2qc5A1 SER 44 HB3 0.01 -0.00 0.02 -0.04 3.93 3.92 2qc5A1 GLY 45 H 0.01 0.48 -0.34 -0.55 8.43 8.04 2qc5A1 GLY 45 HA2 0.08 0.07 0.21 -0.51 4.01 3.87 2qc5A1 GLY 45 HA3 0.17 0.11 0.43 -0.51 4.01 4.22 2qc5A1 ARG 46 H -0.02 -0.09 -0.30 -0.55 8.46 7.49 2qc5A1 ARG 46 HA -0.01 0.14 0.57 -0.75 4.34 4.28 2qc5A1 ARG 46 HB2 -0.02 -0.00 -0.04 -0.04 1.90 1.80 2qc5A1 ARG 46 HB3 -0.06 -0.10 0.01 -0.04 1.80 1.61 2qc5A1 ARG 46 HG2 -0.05 0.04 -0.14 -0.04 1.67 1.48 2qc5A1 ARG 46 HG3 -0.03 0.05 0.01 -0.04 1.67 1.67 2qc5A1 ARG 46 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.08 2qc5A1 ARG 46 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.08 2qc5A1 ILE 47 H -0.02 0.19 0.20 -0.55 8.25 8.06 2qc5A1 ILE 47 HA -0.10 0.40 1.09 -0.75 4.18 4.81 2qc5A1 ILE 47 HB 0.01 -0.03 0.11 -0.04 1.89 1.94 2qc5A1 ILE 47 HG12 0.09 0.04 -0.07 -0.04 1.49 1.50 2qc5A1 ILE 47 HG13 0.02 -0.02 -0.27 -0.04 1.21 0.91 2qc5A1 ILE 47 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.65 2qc5A1 ILE 47 HD13 0.12 -0.02 -0.05 -0.04 0.88 0.89 2qc5A1 LYS 48 H -0.20 0.46 0.26 -0.55 8.42 8.38 2qc5A1 LYS 48 HA -0.20 0.16 0.91 -0.75 4.32 4.44 2qc5A1 LYS 48 HB2 -0.15 -0.02 -0.07 -0.04 1.87 1.59 2qc5A1 LYS 48 HB3 -0.13 -0.06 0.08 -0.04 1.79 1.64 2qc5A1 LYS 48 HG2 -0.75 0.11 -0.12 -0.04 1.46 0.65 2qc5A1 LYS 48 HG3 -0.26 0.01 0.05 -0.04 1.46 1.22 2qc5A1 LYS 48 HD2 0.17 -0.02 -0.08 -0.04 1.69 1.73 2qc5A1 LYS 48 HD3 -0.17 0.04 -0.04 -0.04 1.68 1.46 2qc5A1 LYS 48 HE2 -0.07 -0.04 -0.08 -0.04 2.99 2.76 2qc5A1 LYS 48 HE3 0.05 -0.00 -0.06 -0.04 2.99 2.93 2qc5A1 GLU 49 H -0.26 0.19 0.12 -0.55 8.60 8.11 2qc5A1 GLU 49 HA -0.10 0.15 0.82 -0.75 4.29 4.41 2qc5A1 GLU 49 HB2 -0.12 0.01 0.03 -0.04 2.09 1.97 2qc5A1 GLU 49 HB3 -0.06 0.04 -0.08 -0.04 1.99 1.85 2qc5A1 GLU 49 HG2 -0.06 0.01 -0.18 -0.04 2.34 2.07 2qc5A1 GLU 49 HG3 -0.08 -0.01 -0.10 -0.04 2.34 2.11 2qc5A1 PHE 50 H 0.20 0.61 0.29 -0.55 8.34 8.89 2qc5A1 PHE 50 HA 0.09 0.14 0.92 -0.75 4.62 5.01 2qc5A1 PHE 50 HB2 0.16 -0.01 0.12 -0.04 3.15 3.38 2qc5A1 PHE 50 HB3 0.24 0.02 -0.03 -0.04 3.06 3.25 2qc5A1 PHE 50 HD2 0.02 0.14 -0.05 -0.04 7.28 7.35 2qc5A1 PHE 50 HE2 -0.05 -0.01 -0.09 -0.04 7.38 7.19 2qc5A1 PHE 50 HZ 0.08 -0.02 -0.11 -0.04 7.32 7.23 2qc5A1 GLU 51 H 0.18 0.16 0.10 -0.55 8.60 8.49 2qc5A1 GLU 51 HA 0.02 0.18 0.65 -0.75 4.29 4.39 2qc5A1 GLU 51 HB2 0.02 -0.05 0.06 -0.04 2.09 2.08 2qc5A1 GLU 51 HB3 0.03 -0.04 0.08 -0.04 1.99 2.03 2qc5A1 GLU 51 HG2 -0.05 0.16 -0.18 -0.04 2.34 2.23 2qc5A1 GLU 51 HG3 -0.02 0.08 0.02 -0.04 2.34 2.38 2qc5A1 VAL 52 H -0.10 0.57 0.29 -0.55 8.24 8.45 2qc5A1 VAL 52 HA -0.84 0.02 0.42 -0.75 4.13 2.99 2qc5A1 VAL 52 HB -0.11 0.09 0.06 -0.04 2.12 2.12 2qc5A1 VAL 52 HG13 -0.03 -0.03 -0.14 -0.04 0.97 0.73 2qc5A1 VAL 52 HG23 -0.22 -0.03 -0.23 -0.04 0.95 0.44 2qc5A1 PRO 53 HA -0.15 0.08 0.28 -0.51 4.44 4.15 2qc5A1 PRO 53 HB2 -0.15 -0.01 -0.03 -0.04 2.28 2.05 2qc5A1 PRO 53 HB3 -0.11 0.02 0.05 -0.04 2.02 1.94 2qc5A1 PRO 53 HG2 -0.21 -0.02 0.00 -0.04 2.03 1.76 2qc5A1 PRO 53 HG3 -0.30 0.08 0.08 -0.04 2.03 1.85 2qc5A1 PRO 53 HD2 -0.51 0.02 0.10 -0.04 3.68 3.25 2qc5A1 PRO 53 HD3 -1.86 0.15 0.22 -0.04 3.65 2.12 2qc5A1 THR 54 H -0.13 0.01 -0.27 -0.55 8.28 7.35 2qc5A1 THR 54 HA -0.05 0.17 0.62 -0.75 4.39 4.37 2qc5A1 THR 54 HB -0.04 -0.11 -0.04 -0.04 4.32 4.10 2qc5A1 THR 54 HG23 -0.03 0.07 -0.14 -0.04 1.22 1.09 2qc5A1 PRO 55 HA -0.02 0.08 0.48 -0.51 4.44 4.46 2qc5A1 PRO 55 HB2 -0.01 0.01 -0.04 -0.04 2.28 2.20 2qc5A1 PRO 55 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 2qc5A1 PRO 55 HG2 -0.02 0.02 0.04 -0.04 2.03 2.03 2qc5A1 PRO 55 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 2qc5A1 PRO 55 HD2 -0.03 0.03 0.22 -0.04 3.68 3.86 2qc5A1 PRO 55 HD3 -0.03 0.27 0.23 -0.04 3.65 4.07 2qc5A1 ASP 56 H -0.00 0.16 0.15 -0.55 8.40 8.16 2qc5A1 ASP 56 HA 0.02 0.03 0.36 -0.75 4.63 4.28 2qc5A1 ASP 56 HB2 0.01 0.17 -0.21 -0.04 2.71 2.64 2qc5A1 ASP 56 HB3 0.02 -0.01 0.14 -0.04 2.70 2.81 2qc5A1 ALA 57 H 0.01 0.15 -0.18 -0.55 8.40 7.83 2qc5A1 ALA 57 HA 0.01 0.15 0.21 -0.75 4.34 3.95 2qc5A1 ALA 57 HB3 0.03 0.03 -0.08 -0.04 1.41 1.35 2qc5A1 LYS 58 H 0.05 0.12 -0.32 -0.55 8.42 7.72 2qc5A1 LYS 58 HA 0.10 0.14 0.34 -0.75 4.32 4.14 2qc5A1 LYS 58 HB2 0.04 0.09 -0.03 -0.04 1.87 1.93 2qc5A1 LYS 58 HB3 0.01 -0.12 0.17 -0.04 1.79 1.81 2qc5A1 LYS 58 HG2 -0.10 -0.01 -0.06 -0.04 1.46 1.25 2qc5A1 LYS 58 HG3 0.01 0.04 -0.01 -0.04 1.46 1.45 2qc5A1 LYS 58 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.64 2qc5A1 LYS 58 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.55 2qc5A1 LYS 58 HE2 -0.28 -0.01 -0.04 -0.04 2.99 2.62 2qc5A1 LYS 58 HE3 -0.24 0.01 -0.04 -0.04 2.99 2.68 2qc5A1 VAL 59 H 0.07 0.08 -0.02 -0.55 8.24 7.83 2qc5A1 VAL 59 HA 0.09 0.35 0.69 -0.75 4.13 4.50 2qc5A1 VAL 59 HB 0.05 0.03 -0.10 -0.04 2.12 2.06 2qc5A1 VAL 59 HG13 0.11 -0.01 -0.19 -0.04 0.97 0.83 2qc5A1 VAL 59 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.80 2qc5A1 MET 60 H 0.02 0.33 0.26 -0.55 8.47 8.53 2qc5A1 MET 60 HA -0.20 0.13 0.79 -0.75 4.52 4.48 2qc5A1 MET 60 HB2 -0.35 0.02 0.33 -0.04 2.15 2.11 2qc5A1 MET 60 HB3 -0.73 -0.01 0.14 -0.04 2.03 1.39 2qc5A1 MET 60 HG2 -0.22 0.09 -0.30 -0.04 2.63 2.16 2qc5A1 MET 60 HG3 -0.26 0.05 0.08 -0.04 2.56 2.40 2qc5A1 MET 60 HE3 -0.73 -0.01 -0.11 -0.04 2.10 1.21 2qc5A1 CYS 61 H -0.17 0.28 0.32 -0.55 8.50 8.38 2qc5A1 CYS 61 HA 0.13 0.07 0.70 -0.75 4.58 4.72 2qc5A1 CYS 61 HB2 -0.09 0.15 0.32 -0.04 2.97 3.31 2qc5A1 CYS 61 HB3 0.01 0.03 0.27 -0.04 2.97 3.23 2qc5A1 LEU 62 H 0.17 0.24 0.29 -0.55 8.37 8.52 2qc5A1 LEU 62 HA 0.21 0.27 0.68 -0.75 4.35 4.75 2qc5A1 LEU 62 HB2 0.18 0.10 -0.04 -0.04 1.64 1.84 2qc5A1 LEU 62 HB3 0.19 -0.00 -0.30 -0.04 1.64 1.49 2qc5A1 LEU 62 HG 0.15 -0.01 -0.46 -0.04 1.64 1.28 2qc5A1 LEU 62 HD13 0.14 -0.01 -0.50 -0.04 0.93 0.52 2qc5A1 LEU 62 HD23 0.21 0.02 -0.22 -0.04 0.89 0.85 2qc5A1 ILE 63 H 0.19 0.60 0.30 -0.55 8.25 8.79 2qc5A1 ILE 63 HA 0.12 0.15 0.69 -0.75 4.18 4.39 2qc5A1 ILE 63 HB 0.11 0.02 0.08 -0.04 1.89 2.07 2qc5A1 ILE 63 HG12 0.11 -0.04 -0.28 -0.04 1.49 1.24 2qc5A1 ILE 63 HG13 0.20 0.05 -0.05 -0.04 1.21 1.37 2qc5A1 ILE 63 HG23 0.14 -0.00 -0.03 -0.04 0.93 1.00 2qc5A1 ILE 63 HD13 0.11 -0.02 -0.36 -0.04 0.88 0.57 2qc5A1 VAL 64 H 0.07 0.22 0.16 -0.55 8.24 8.14 2qc5A1 VAL 64 HA -0.08 0.26 0.87 -0.75 4.13 4.43 2qc5A1 VAL 64 HB 0.02 0.06 0.19 -0.04 2.12 2.35 2qc5A1 VAL 64 HG13 -0.07 0.03 -0.09 -0.04 0.97 0.79 2qc5A1 VAL 64 HG23 -0.20 -0.02 -0.23 -0.04 0.95 0.46 2qc5A1 SER 65 H 0.12 0.70 0.19 -0.55 8.46 8.93 2qc5A1 SER 65 HA 0.09 0.15 0.62 -0.75 4.49 4.60 2qc5A1 SER 65 HB2 0.11 0.03 0.13 -0.04 3.95 4.18 2qc5A1 SER 65 HB3 0.39 0.15 0.06 -0.04 3.93 4.49 2qc5A1 SER 66 H 0.06 0.18 0.18 -0.55 8.46 8.34 2qc5A1 SER 66 HA 0.04 0.15 0.50 -0.75 4.49 4.42 2qc5A1 SER 66 HB2 0.04 0.05 0.12 -0.04 3.95 4.11 2qc5A1 SER 66 HB3 0.04 0.06 0.16 -0.04 3.93 4.15 2qc5A1 LEU 67 H 0.07 -0.01 -0.29 -0.55 8.37 7.60 2qc5A1 LEU 67 HA 0.03 0.23 0.74 -0.75 4.35 4.60 2qc5A1 LEU 67 HB2 0.10 -0.07 0.02 -0.04 1.64 1.64 2qc5A1 LEU 67 HB3 0.04 0.03 0.10 -0.04 1.64 1.78 2qc5A1 LEU 67 HG 0.06 -0.07 -0.04 -0.04 1.64 1.55 2qc5A1 LEU 67 HD13 0.08 0.02 -0.01 -0.04 0.93 0.98 2qc5A1 LEU 67 HD23 0.04 0.03 -0.01 -0.04 0.89 0.90 2qc5A1 GLY 68 H 0.03 0.43 -0.36 -0.55 8.43 7.99 2qc5A1 GLY 68 HA2 -0.03 0.06 0.26 -0.51 4.01 3.79 2qc5A1 GLY 68 HA3 -0.02 0.13 0.58 -0.51 4.01 4.18 2qc5A1 ASP 69 H 0.01 -0.06 -0.20 -0.55 8.40 7.60 2qc5A1 ASP 69 HA -0.27 0.21 0.64 -0.75 4.63 4.45 2qc5A1 ASP 69 HB2 0.06 -0.06 -0.07 -0.04 2.71 2.61 2qc5A1 ASP 69 HB3 -0.44 0.11 -0.16 -0.04 2.70 2.18 2qc5A1 ILE 70 H -0.49 0.78 0.22 -0.55 8.25 8.21 2qc5A1 ILE 70 HA -0.26 0.26 0.97 -0.75 4.18 4.40 2qc5A1 ILE 70 HB -0.55 -0.08 0.10 -0.04 1.89 1.32 2qc5A1 ILE 70 HG12 -1.08 0.12 -0.04 -0.04 1.49 0.45 2qc5A1 ILE 70 HG13 -2.47 -0.01 -0.13 -0.04 1.21 -1.44 2qc5A1 ILE 70 HG23 -0.28 0.00 -0.24 -0.04 0.93 0.37 2qc5A1 ILE 70 HD13 -1.31 -0.02 -0.29 -0.04 0.88 -0.77 2qc5A1 TRP 71 H 0.23 0.52 0.26 -0.55 7.97 8.43 2qc5A1 TRP 71 HA -0.05 0.35 1.00 -0.75 4.62 5.16 2qc5A1 TRP 71 HB2 -0.01 -0.09 0.02 -0.04 3.23 3.12 2qc5A1 TRP 71 HB3 -0.05 0.06 -0.08 -0.04 3.23 3.12 2qc5A1 TRP 71 HD1 -0.05 -0.00 -0.19 -0.04 7.22 6.93 2qc5A1 TRP 71 HE1 -0.04 -0.10 -0.12 -0.04 10.20 9.89 2qc5A1 TRP 71 HE3 -0.14 0.09 -0.11 -0.04 7.59 7.39 2qc5A1 TRP 71 HZ2 -0.04 -0.02 -0.10 -0.04 7.44 7.23 2qc5A1 TRP 71 HZ3 -0.29 0.01 -0.22 -0.04 7.13 6.59 2qc5A1 TRP 71 HH2 -0.24 0.04 -0.14 -0.04 7.19 6.81 2qc5A1 PHE 72 H -0.22 0.61 0.30 -0.55 8.34 8.49 2qc5A1 PHE 72 HA 0.09 0.26 0.91 -0.75 4.62 5.12 2qc5A1 PHE 72 HB2 0.05 0.06 -0.02 -0.04 3.15 3.20 2qc5A1 PHE 72 HB3 0.05 -0.01 -0.28 -0.04 3.06 2.77 2qc5A1 PHE 72 HD2 -0.01 0.07 -0.46 -0.04 7.28 6.83 2qc5A1 PHE 72 HE2 0.04 0.00 -0.30 -0.04 7.38 7.07 2qc5A1 PHE 72 HZ 0.11 0.03 -0.17 -0.04 7.32 7.25 2qc5A1 THR 73 H 0.15 0.39 0.24 -0.55 8.28 8.51 2qc5A1 THR 73 HA -0.08 0.16 0.95 -0.75 4.39 4.66 2qc5A1 THR 73 HB -0.03 0.07 -0.30 -0.04 4.32 4.02 2qc5A1 THR 73 HG23 -0.00 -0.02 -0.31 -0.04 1.22 0.85 2qc5A1 GLU 74 H -0.06 0.77 0.22 -0.55 8.60 8.98 2qc5A1 GLU 74 HA 0.09 0.14 0.68 -0.75 4.29 4.44 2qc5A1 GLU 74 HB2 -0.02 -0.08 0.13 -0.04 2.09 2.08 2qc5A1 GLU 74 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 2qc5A1 GLU 74 HG2 0.25 0.01 -0.23 -0.04 2.34 2.32 2qc5A1 GLU 74 HG3 -0.03 -0.03 -0.35 -0.04 2.34 1.89 2qc5A1 ASN 75 H 0.00 0.50 0.10 -0.55 8.53 8.58 2qc5A1 ASN 75 HA 0.02 0.04 0.39 -0.75 4.76 4.46 2qc5A1 ASN 75 HB2 -0.02 0.04 0.21 -0.04 2.88 3.08 2qc5A1 ASN 75 HB3 -0.02 0.14 0.23 -0.04 2.79 3.09 2qc5A1 ASN 75 HD21 0.15 -0.09 -0.00 -0.04 7.03 7.05 2qc5A1 ASN 75 HD22 0.17 0.47 -0.23 -0.04 7.74 8.11 2qc5A1 GLY 76 H 0.02 0.62 -0.11 -0.55 8.43 8.42 2qc5A1 GLY 76 HA2 0.02 0.07 0.56 -0.51 4.01 4.15 2qc5A1 GLY 76 HA3 0.02 0.05 0.11 -0.51 4.01 3.68 2qc5A1 ALA 77 H 0.01 0.24 -0.26 -0.55 8.40 7.83 2qc5A1 ALA 77 HA -0.00 0.24 0.83 -0.75 4.34 4.66 2qc5A1 ALA 77 HB3 -0.01 0.00 -0.07 -0.04 1.41 1.30 2qc5A1 ASN 78 H -0.01 0.28 -0.03 -0.55 8.53 8.23 2qc5A1 ASN 78 HA -0.01 -0.03 0.36 -0.75 4.76 4.32 2qc5A1 ASN 78 HB2 -0.00 -0.04 -0.19 -0.04 2.88 2.60 2qc5A1 ASN 78 HB3 -0.01 0.20 0.11 -0.04 2.79 3.05 2qc5A1 ASN 78 HD21 -0.00 0.40 -0.11 -0.04 7.03 7.27 2qc5A1 ASN 78 HD22 -0.01 0.07 0.03 -0.04 7.74 7.79 2qc5A1 LYS 79 H -0.05 0.35 0.13 -0.55 8.42 8.29 2qc5A1 LYS 79 HA -0.07 0.27 0.94 -0.75 4.32 4.71 2qc5A1 LYS 79 HB2 -0.06 -0.10 -0.21 -0.04 1.87 1.46 2qc5A1 LYS 79 HB3 -0.07 -0.01 -0.23 -0.04 1.79 1.44 2qc5A1 LYS 79 HG2 -0.04 0.01 -0.21 -0.04 1.46 1.17 2qc5A1 LYS 79 HG3 -0.04 0.27 -0.55 -0.04 1.46 1.11 2qc5A1 LYS 79 HD2 -0.05 -0.08 -0.18 -0.04 1.69 1.34 2qc5A1 LYS 79 HD3 -0.07 -0.05 -0.22 -0.04 1.68 1.30 2qc5A1 LYS 79 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.85 2qc5A1 LYS 79 HE3 -0.03 0.12 -0.06 -0.04 2.99 2.97 2qc5A1 ILE 80 H -0.08 0.69 0.27 -0.55 8.25 8.58 2qc5A1 ILE 80 HA -0.21 0.14 1.01 -0.75 4.18 4.36 2qc5A1 ILE 80 HB -0.01 -0.00 0.08 -0.04 1.89 1.92 2qc5A1 ILE 80 HG12 -0.55 0.04 -0.13 -0.04 1.49 0.81 2qc5A1 ILE 80 HG13 -0.88 -0.01 -0.12 -0.04 1.21 0.16 2qc5A1 ILE 80 HG23 0.10 0.02 -0.13 -0.04 0.93 0.88 2qc5A1 ILE 80 HD13 -0.84 0.02 -0.15 -0.04 0.88 -0.13 2qc5A1 GLY 81 H -0.59 0.71 0.26 -0.55 8.43 8.26 2qc5A1 GLY 81 HA2 -0.39 0.23 1.01 -0.51 4.01 4.35 2qc5A1 GLY 81 HA3 -1.67 -0.03 0.24 -0.51 4.01 2.04 2qc5A1 LYS 82 H -0.27 0.71 0.35 -0.55 8.42 8.65 2qc5A1 LYS 82 HA -0.79 0.29 0.80 -0.75 4.32 3.87 2qc5A1 LYS 82 HB2 -1.62 0.04 -0.14 -0.04 1.87 0.10 2qc5A1 LYS 82 HB3 -0.50 -0.03 0.11 -0.04 1.79 1.32 2qc5A1 LYS 82 HG2 -0.67 -0.06 -0.41 -0.04 1.46 0.28 2qc5A1 LYS 82 HG3 -1.82 -0.03 -0.18 -0.04 1.46 -0.61 2qc5A1 LYS 82 HD2 -0.59 0.06 -0.12 -0.04 1.69 1.00 2qc5A1 LYS 82 HD3 -0.29 -0.00 -0.10 -0.04 1.68 1.26 2qc5A1 LYS 82 HE2 -0.21 -0.09 -0.11 -0.04 2.99 2.54 2qc5A1 LYS 82 HE3 -0.13 -0.05 -0.11 -0.04 2.99 2.65 2qc5A1 LEU 83 H -0.33 0.81 0.21 -0.55 8.37 8.50 2qc5A1 LEU 83 HA -0.59 0.20 0.75 -0.75 4.35 3.95 2qc5A1 LEU 83 HB2 -0.64 -0.00 -0.06 -0.04 1.64 0.90 2qc5A1 LEU 83 HB3 -0.56 -0.05 0.12 -0.04 1.64 1.10 2qc5A1 LEU 83 HG -0.71 0.10 -0.28 -0.04 1.64 0.70 2qc5A1 LEU 83 HD13 -1.21 0.01 -0.32 -0.04 0.93 -0.64 2qc5A1 LEU 83 HD23 -1.19 -0.01 -0.14 -0.04 0.89 -0.49 2qc5A1 SER 84 H -0.35 0.71 0.14 -0.55 8.46 8.41 2qc5A1 SER 84 HA -0.28 0.02 0.29 -0.75 4.49 3.77 2qc5A1 SER 84 HB2 -0.13 -0.04 0.10 -0.04 3.95 3.84 2qc5A1 SER 84 HB3 -0.18 0.15 0.09 -0.04 3.93 3.95 2qc5A1 LYS 85 H -0.15 0.11 0.04 -0.55 8.42 7.87 2qc5A1 LYS 85 HA -0.14 0.22 0.44 -0.75 4.32 4.08 2qc5A1 LYS 85 HB2 -0.07 -0.00 -0.06 -0.04 1.87 1.70 2qc5A1 LYS 85 HB3 -0.05 -0.06 0.02 -0.04 1.79 1.66 2qc5A1 LYS 85 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 2qc5A1 LYS 85 HG3 -0.03 0.03 0.10 -0.04 1.46 1.53 2qc5A1 LYS 85 HD2 -0.01 0.30 0.12 -0.04 1.69 2.06 2qc5A1 LYS 85 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 2qc5A1 LYS 85 HE2 0.01 -0.05 0.01 -0.04 2.99 2.91 2qc5A1 LYS 85 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2qc5A1 LYS 86 H -0.09 -0.05 -0.35 -0.55 8.42 7.38 2qc5A1 LYS 86 HA -0.02 0.15 0.51 -0.75 4.32 4.21 2qc5A1 LYS 86 HB2 -0.06 -0.09 0.01 -0.04 1.87 1.70 2qc5A1 LYS 86 HB3 -0.03 0.04 -0.08 -0.04 1.79 1.67 2qc5A1 LYS 86 HG2 -0.01 0.05 -0.00 -0.04 1.46 1.45 2qc5A1 LYS 86 HG3 -0.02 -0.03 -0.02 -0.04 1.46 1.35 2qc5A1 LYS 86 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 2qc5A1 LYS 86 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2qc5A1 LYS 86 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2qc5A1 LYS 86 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2qc5A1 GLY 87 H -0.17 0.28 -0.27 -0.55 8.43 7.73 2qc5A1 GLY 87 HA2 -0.22 0.07 0.15 -0.51 4.01 3.50 2qc5A1 GLY 87 HA3 0.02 0.18 0.67 -0.51 4.01 4.36 2qc5A1 GLY 88 H -0.15 -0.04 0.01 -0.55 8.43 7.71 2qc5A1 GLY 88 HA2 -0.06 0.22 0.89 -0.51 4.01 4.54 2qc5A1 GLY 88 HA3 -0.07 0.04 0.28 -0.51 4.01 3.75 2qc5A1 PHE 89 H 0.13 0.16 0.17 -0.55 8.34 8.25 2qc5A1 PHE 89 HA -0.11 0.31 0.97 -0.75 4.62 5.03 2qc5A1 PHE 89 HB2 -0.03 -0.02 0.14 -0.04 3.15 3.20 2qc5A1 PHE 89 HB3 -0.04 0.01 -0.06 -0.04 3.06 2.92 2qc5A1 PHE 89 HD2 0.09 0.01 -0.04 -0.04 7.28 7.30 2qc5A1 PHE 89 HE2 0.07 -0.04 -0.17 -0.04 7.38 7.19 2qc5A1 PHE 89 HZ 0.01 -0.04 -0.36 -0.04 7.32 6.89 2qc5A1 THR 90 H -0.08 0.63 0.42 -0.55 8.28 8.70 2qc5A1 THR 90 HA -0.14 0.15 0.61 -0.75 4.39 4.25 2qc5A1 THR 90 HB -0.25 -0.05 0.05 -0.04 4.32 4.03 2qc5A1 THR 90 HG23 -0.49 0.03 -0.02 -0.04 1.22 0.69 2qc5A1 GLU 91 H -0.30 0.24 0.15 -0.55 8.60 8.14 2qc5A1 GLU 91 HA -0.23 0.29 1.03 -0.75 4.29 4.62 2qc5A1 GLU 91 HB2 -0.14 -0.00 -0.00 -0.04 2.09 1.90 2qc5A1 GLU 91 HB3 -0.12 0.02 -0.09 -0.04 1.99 1.76 2qc5A1 GLU 91 HG2 -0.11 0.01 -0.09 -0.04 2.34 2.10 2qc5A1 GLU 91 HG3 -0.09 -0.08 -0.45 -0.04 2.34 1.68 2qc5A1 TYR 92 H 0.00 0.62 0.22 -0.55 8.29 8.58 2qc5A1 TYR 92 HA -0.05 0.23 0.91 -0.75 4.56 4.90 2qc5A1 TYR 92 HB2 -0.05 -0.12 0.15 -0.04 3.06 2.99 2qc5A1 TYR 92 HB3 -0.03 0.11 0.01 -0.04 2.98 3.02 2qc5A1 TYR 92 HD2 0.01 0.10 -0.12 -0.04 7.15 7.10 2qc5A1 TYR 92 HE2 -0.06 -0.01 -0.15 -0.04 6.85 6.58 2qc5A1 PRO 93 HA -0.03 0.15 0.69 -0.51 4.44 4.74 2qc5A1 PRO 93 HB2 -0.01 0.01 0.02 -0.04 2.28 2.26 2qc5A1 PRO 93 HB3 -0.02 0.08 0.10 -0.04 2.02 2.13 2qc5A1 PRO 93 HG2 -0.04 0.02 0.05 -0.04 2.03 2.02 2qc5A1 PRO 93 HG3 -0.05 0.01 -0.01 -0.04 2.03 1.95 2qc5A1 PRO 93 HD2 -0.01 0.09 0.22 -0.04 3.68 3.95 2qc5A1 PRO 93 HD3 -0.08 0.25 -0.00 -0.04 3.65 3.78 2qc5A1 LEU 94 H -0.02 0.62 0.37 -0.55 8.37 8.78 2qc5A1 LEU 94 HA 0.01 0.09 0.58 -0.75 4.35 4.27 2qc5A1 LEU 94 HB2 -0.00 0.05 0.09 -0.04 1.64 1.74 2qc5A1 LEU 94 HB3 0.04 -0.06 0.01 -0.04 1.64 1.58 2qc5A1 LEU 94 HG -0.09 0.00 -0.25 -0.04 1.64 1.26 2qc5A1 LEU 94 HD13 0.06 -0.04 -0.13 -0.04 0.93 0.79 2qc5A1 LEU 94 HD23 -0.07 0.01 -0.14 -0.04 0.89 0.65 2qc5A1 PRO 95 HA -0.02 0.11 0.37 -0.51 4.44 4.38 2qc5A1 PRO 95 HB2 -0.04 0.01 -0.03 -0.04 2.28 2.17 2qc5A1 PRO 95 HB3 -0.05 0.03 0.08 -0.04 2.02 2.04 2qc5A1 PRO 95 HG2 -0.03 -0.01 0.02 -0.04 2.03 1.97 2qc5A1 PRO 95 HG3 -0.06 0.05 0.01 -0.04 2.03 1.99 2qc5A1 PRO 95 HD2 0.04 0.04 0.14 -0.04 3.68 3.86 2qc5A1 PRO 95 HD3 0.00 0.18 0.17 -0.04 3.65 3.96 2qc5A1 GLN 96 H -0.00 0.07 -0.15 -0.55 8.47 7.84 2qc5A1 GLN 96 HA -0.02 0.24 0.92 -0.75 4.36 4.75 2qc5A1 GLN 96 HB2 -0.01 -0.05 -0.01 -0.04 2.15 2.04 2qc5A1 GLN 96 HB3 -0.02 0.08 0.01 -0.04 2.02 2.05 2qc5A1 GLN 96 HG2 -0.03 0.08 -0.20 -0.04 2.40 2.21 2qc5A1 GLN 96 HG3 -0.03 -0.11 -0.17 -0.04 2.39 2.05 2qc5A1 GLN 96 HE21 -0.04 0.01 -0.08 -0.04 6.97 6.82 2qc5A1 GLN 96 HE22 -0.05 -0.05 -0.09 -0.04 7.69 7.46 2qc5A1 PRO 97 HA -0.01 0.06 0.42 -0.51 4.44 4.41 2qc5A1 PRO 97 HB2 -0.01 0.03 -0.04 -0.04 2.28 2.22 2qc5A1 PRO 97 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2qc5A1 PRO 97 HG2 -0.01 0.02 0.03 -0.04 2.03 2.04 2qc5A1 PRO 97 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 2qc5A1 PRO 97 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 2qc5A1 PRO 97 HD3 -0.01 0.21 0.16 -0.04 3.65 3.97 2qc5A1 ASP 98 H -0.00 0.15 0.13 -0.55 8.40 8.14 2qc5A1 ASP 98 HA 0.00 0.03 0.32 -0.75 4.63 4.23 2qc5A1 ASP 98 HB2 -0.01 0.17 -0.22 -0.04 2.71 2.61 2qc5A1 ASP 98 HB3 -0.00 -0.00 0.13 -0.04 2.70 2.78 2qc5A1 SER 99 H 0.01 0.13 -0.20 -0.55 8.46 7.85 2qc5A1 SER 99 HA -0.00 0.16 0.39 -0.75 4.49 4.29 2qc5A1 SER 99 HB2 0.04 -0.02 -0.02 -0.04 3.95 3.91 2qc5A1 SER 99 HB3 0.06 -0.11 -0.05 -0.04 3.93 3.78 2qc5A1 GLY 100 H 0.02 0.09 -0.14 -0.55 8.43 7.85 2qc5A1 GLY 100 HA2 0.05 0.32 0.41 -0.51 4.01 4.28 2qc5A1 GLY 100 HA3 0.04 -0.06 0.46 -0.51 4.01 3.94 2qc5A1 PRO 101 HA 0.17 0.30 0.64 -0.51 4.44 5.04 2qc5A1 PRO 101 HB2 -0.07 0.00 -0.07 -0.04 2.28 2.11 2qc5A1 PRO 101 HB3 -0.06 0.02 -0.03 -0.04 2.02 1.91 2qc5A1 PRO 101 HG2 -0.02 -0.01 -0.27 -0.04 2.03 1.69 2qc5A1 PRO 101 HG3 -0.07 0.03 -0.06 -0.04 2.03 1.88 2qc5A1 PRO 101 HD2 0.02 0.11 0.24 -0.04 3.68 4.01 2qc5A1 PRO 101 HD3 0.02 0.05 0.01 -0.04 3.65 3.69 2qc5A1 TYR 102 H 0.20 0.42 0.28 -0.55 8.29 8.63 2qc5A1 TYR 102 HA -0.01 0.12 1.07 -0.75 4.56 4.97 2qc5A1 TYR 102 HB2 0.02 0.10 -0.07 -0.04 3.06 3.07 2qc5A1 TYR 102 HB3 0.02 0.00 0.26 -0.04 2.98 3.22 2qc5A1 TYR 102 HD2 -0.09 0.09 -0.09 -0.04 7.15 7.01 2qc5A1 TYR 102 HE2 -0.08 -0.02 -0.04 -0.04 6.85 6.67 2qc5A1 GLY 103 H 0.24 0.22 0.32 -0.55 8.43 8.67 2qc5A1 GLY 103 HA2 -0.12 0.03 0.72 -0.51 4.01 4.13 2qc5A1 GLY 103 HA3 0.10 0.14 0.54 -0.51 4.01 4.28 2qc5A1 ILE 104 H 0.08 0.26 0.28 -0.55 8.25 8.33 2qc5A1 ILE 104 HA 0.19 0.35 0.77 -0.75 4.18 4.74 2qc5A1 ILE 104 HB 0.11 0.04 -0.32 -0.04 1.89 1.68 2qc5A1 ILE 104 HG12 0.10 -0.08 -0.23 -0.04 1.49 1.25 2qc5A1 ILE 104 HG13 0.13 0.18 -0.04 -0.04 1.21 1.43 2qc5A1 ILE 104 HG23 0.13 -0.02 -0.29 -0.04 0.93 0.71 2qc5A1 ILE 104 HD13 0.09 -0.02 -0.33 -0.04 0.88 0.58 2qc5A1 THR 105 H 0.17 0.67 0.28 -0.55 8.28 8.85 2qc5A1 THR 105 HA 0.12 0.07 0.49 -0.75 4.39 4.31 2qc5A1 THR 105 HB 0.16 0.27 -0.23 -0.04 4.32 4.48 2qc5A1 THR 105 HG23 0.13 -0.03 -0.46 -0.04 1.22 0.82 2qc5A1 GLU 106 H 0.08 0.14 0.18 -0.55 8.60 8.45 2qc5A1 GLU 106 HA 0.00 0.20 0.88 -0.75 4.29 4.62 2qc5A1 GLU 106 HB2 -0.00 -0.07 0.08 -0.04 2.09 2.06 2qc5A1 GLU 106 HB3 0.05 0.00 0.18 -0.04 1.99 2.17 2qc5A1 GLU 106 HG2 0.03 0.33 -0.11 -0.04 2.34 2.55 2qc5A1 GLU 106 HG3 -0.05 0.13 -0.05 -0.04 2.34 2.34 2qc5A1 GLY 107 H 0.20 0.73 0.14 -0.55 8.43 8.95 2qc5A1 GLY 107 HA2 0.05 0.17 0.74 -0.51 4.01 4.46 2qc5A1 GLY 107 HA3 0.28 -0.04 0.32 -0.51 4.01 4.06 2qc5A1 LEU 108 H 0.17 0.15 0.14 -0.55 8.37 8.28 2qc5A1 LEU 108 HA 0.05 0.17 0.81 -0.75 4.35 4.63 2qc5A1 LEU 108 HB2 0.08 0.00 0.06 -0.04 1.64 1.74 2qc5A1 LEU 108 HB3 0.04 -0.00 0.09 -0.04 1.64 1.73 2qc5A1 LEU 108 HG 0.04 0.01 0.05 -0.04 1.64 1.70 2qc5A1 LEU 108 HD13 0.03 0.01 0.04 -0.04 0.93 0.96 2qc5A1 LEU 108 HD23 0.03 0.02 -0.07 -0.04 0.89 0.83 2qc5A1 ASN 109 H 0.04 0.20 0.18 -0.55 8.53 8.39 2qc5A1 ASN 109 HA 0.02 0.06 0.35 -0.75 4.76 4.44 2qc5A1 ASN 109 HB2 0.03 0.13 -0.09 -0.04 2.88 2.91 2qc5A1 ASN 109 HB3 0.02 0.02 0.20 -0.04 2.79 2.98 2qc5A1 ASN 109 HD21 0.02 0.04 0.03 -0.04 7.03 7.08 2qc5A1 ASN 109 HD22 0.02 0.02 0.09 -0.04 7.74 7.82 2qc5A1 GLY 110 H 0.02 0.11 -0.38 -0.55 8.43 7.64 2qc5A1 GLY 110 HA2 -0.01 -0.05 0.23 -0.51 4.01 3.67 2qc5A1 GLY 110 HA3 -0.00 0.10 0.46 -0.51 4.01 4.06 2qc5A1 ASP 111 H 0.00 0.39 -0.48 -0.55 8.40 7.76 2qc5A1 ASP 111 HA -0.16 0.12 0.40 -0.75 4.63 4.23 2qc5A1 ASP 111 HB2 0.19 -0.13 0.05 -0.04 2.71 2.77 2qc5A1 ASP 111 HB3 -0.19 0.01 -0.14 -0.04 2.70 2.34 2qc5A1 ILE 112 H -0.36 0.71 0.33 -0.55 8.25 8.38 2qc5A1 ILE 112 HA -0.18 0.15 1.02 -0.75 4.18 4.41 2qc5A1 ILE 112 HB -0.70 0.01 0.13 -0.04 1.89 1.28 2qc5A1 ILE 112 HG12 -0.95 0.17 -0.14 -0.04 1.49 0.52 2qc5A1 ILE 112 HG13 -3.00 -0.03 -0.10 -0.04 1.21 -1.95 2qc5A1 ILE 112 HG23 -0.35 -0.00 -0.22 -0.04 0.93 0.31 2qc5A1 ILE 112 HD13 -0.79 -0.02 -0.14 -0.04 0.88 -0.12 2qc5A1 TRP 113 H 0.24 0.69 0.29 -0.55 7.97 8.65 2qc5A1 TRP 113 HA -0.07 0.33 0.96 -0.75 4.62 5.08 2qc5A1 TRP 113 HB2 -0.01 -0.02 -0.09 -0.04 3.23 3.07 2qc5A1 TRP 113 HB3 -0.06 0.04 -0.12 -0.04 3.23 3.04 2qc5A1 TRP 113 HD1 -0.06 -0.03 -0.29 -0.04 7.22 6.81 2qc5A1 TRP 113 HE1 -0.05 -0.09 -0.09 -0.04 10.20 9.93 2qc5A1 TRP 113 HE3 -0.14 0.07 -0.18 -0.04 7.59 7.30 2qc5A1 TRP 113 HZ2 -0.09 -0.06 -0.11 -0.04 7.44 7.13 2qc5A1 TRP 113 HZ3 -0.30 0.01 -0.26 -0.04 7.13 6.54 2qc5A1 TRP 113 HH2 -0.34 0.10 -0.19 -0.04 7.19 6.71 2qc5A1 PHE 114 H -0.20 0.64 0.31 -0.55 8.34 8.54 2qc5A1 PHE 114 HA 0.09 0.12 0.67 -0.75 4.62 4.75 2qc5A1 PHE 114 HB2 0.03 0.13 0.11 -0.04 3.15 3.38 2qc5A1 PHE 114 HB3 0.02 -0.02 -0.19 -0.04 3.06 2.83 2qc5A1 PHE 114 HD2 -0.05 0.08 -0.38 -0.04 7.28 6.88 2qc5A1 PHE 114 HE2 -0.10 0.01 -0.26 -0.04 7.38 6.98 2qc5A1 PHE 114 HZ -0.09 0.03 -0.16 -0.04 7.32 7.06 2qc5A1 THR 115 H 0.20 0.35 0.23 -0.55 8.28 8.51 2qc5A1 THR 115 HA -0.09 0.18 0.95 -0.75 4.39 4.68 2qc5A1 THR 115 HB 0.01 0.08 -0.12 -0.04 4.32 4.25 2qc5A1 THR 115 HG23 0.01 -0.03 -0.32 -0.04 1.22 0.84 2qc5A1 GLN 116 H -0.02 0.55 0.23 -0.55 8.47 8.69 2qc5A1 GLN 116 HA 0.12 0.12 0.60 -0.75 4.36 4.45 2qc5A1 GLN 116 HB2 0.00 -0.10 0.15 -0.04 2.15 2.16 2qc5A1 GLN 116 HB3 0.05 0.07 0.04 -0.04 2.02 2.14 2qc5A1 GLN 116 HG2 0.29 0.01 -0.25 -0.04 2.40 2.41 2qc5A1 GLN 116 HG3 0.09 -0.01 -0.44 -0.04 2.39 2.00 2qc5A1 GLN 116 HE21 -0.00 0.00 -0.22 -0.04 6.97 6.71 2qc5A1 GLN 116 HE22 -0.10 -0.02 -0.36 -0.04 7.69 7.16 2qc5A1 LEU 117 H 0.08 0.67 0.19 -0.55 8.37 8.76 2qc5A1 LEU 117 HA -0.02 0.11 0.36 -0.75 4.35 4.05 2qc5A1 LEU 117 HB2 0.01 0.03 0.18 -0.04 1.64 1.82 2qc5A1 LEU 117 HB3 0.02 0.02 0.22 -0.04 1.64 1.87 2qc5A1 LEU 117 HG 0.13 -0.07 -0.08 -0.04 1.64 1.59 2qc5A1 LEU 117 HD13 -0.07 -0.04 -0.15 -0.04 0.93 0.62 2qc5A1 LEU 117 HD23 -0.11 -0.01 -0.00 -0.04 0.89 0.73 2qc5A1 ASN 118 H -0.03 0.33 0.02 -0.55 8.53 8.30 2qc5A1 ASN 118 HA -0.28 0.06 0.75 -0.75 4.76 4.53 2qc5A1 ASN 118 HB2 -0.04 0.17 -0.15 -0.04 2.88 2.83 2qc5A1 ASN 118 HB3 -0.07 -0.01 0.08 -0.04 2.79 2.75 2qc5A1 ASN 118 HD21 0.07 -0.01 -0.06 -0.04 7.03 6.99 2qc5A1 ASN 118 HD22 -0.10 -0.00 -0.03 -0.04 7.74 7.57 2qc5A1 GLY 119 H -0.04 0.28 -0.17 -0.55 8.43 7.95 2qc5A1 GLY 119 HA2 -0.04 0.12 0.47 -0.51 4.01 4.05 2qc5A1 GLY 119 HA3 -0.02 -0.06 0.27 -0.51 4.01 3.69 2qc5A1 ASP 120 H -0.09 0.35 -0.26 -0.55 8.40 7.85 2qc5A1 ASP 120 HA -0.05 -0.02 0.34 -0.75 4.63 4.15 2qc5A1 ASP 120 HB2 -0.05 0.20 0.05 -0.04 2.71 2.86 2qc5A1 ASP 120 HB3 -0.03 0.03 0.23 -0.04 2.70 2.89 2qc5A1 ARG 121 H -0.05 0.28 0.05 -0.55 8.46 8.19 2qc5A1 ARG 121 HA -0.04 0.14 0.74 -0.75 4.34 4.42 2qc5A1 ARG 121 HB2 -0.05 0.03 -0.07 -0.04 1.90 1.77 2qc5A1 ARG 121 HB3 -0.04 0.12 -0.28 -0.04 1.80 1.56 2qc5A1 ARG 121 HG2 -0.03 -0.10 -0.27 -0.04 1.67 1.23 2qc5A1 ARG 121 HG3 -0.05 -0.04 -0.37 -0.04 1.67 1.16 2qc5A1 ARG 121 HD2 -0.03 -0.05 -0.16 -0.04 3.22 2.95 2qc5A1 ARG 121 HD3 -0.06 -0.05 -0.19 -0.04 3.22 2.88 2qc5A1 ILE 122 H -0.03 0.62 0.31 -0.55 8.25 8.60 2qc5A1 ILE 122 HA -0.22 0.19 0.97 -0.75 4.18 4.36 2qc5A1 ILE 122 HB 0.07 -0.02 0.03 -0.04 1.89 1.94 2qc5A1 ILE 122 HG12 -0.32 -0.01 -0.21 -0.04 1.49 0.91 2qc5A1 ILE 122 HG13 -0.57 -0.01 -0.18 -0.04 1.21 0.41 2qc5A1 ILE 122 HG23 0.13 0.01 -0.18 -0.04 0.93 0.84 2qc5A1 ILE 122 HD13 -1.07 0.01 -0.21 -0.04 0.88 -0.43 2qc5A1 GLY 123 H -0.72 0.70 0.29 -0.55 8.43 8.15 2qc5A1 GLY 123 HA2 -0.45 0.33 1.05 -0.51 4.01 4.43 2qc5A1 GLY 123 HA3 -1.53 -0.02 0.28 -0.51 4.01 2.23 2qc5A1 LYS 124 H -0.39 0.71 0.32 -0.55 8.42 8.51 2qc5A1 LYS 124 HA -0.86 0.22 0.76 -0.75 4.32 3.67 2qc5A1 LYS 124 HB2 -1.97 0.02 -0.10 -0.04 1.87 -0.23 2qc5A1 LYS 124 HB3 -0.48 -0.03 0.08 -0.04 1.79 1.33 2qc5A1 LYS 124 HG2 -0.49 -0.02 -0.38 -0.04 1.46 0.53 2qc5A1 LYS 124 HG3 -1.40 -0.04 -0.15 -0.04 1.46 -0.16 2qc5A1 LYS 124 HD2 -0.27 -0.05 -0.09 -0.04 1.69 1.24 2qc5A1 LYS 124 HD3 -0.65 0.03 -0.09 -0.04 1.68 0.93 2qc5A1 LYS 124 HE2 -0.31 0.02 -0.07 -0.04 2.99 2.59 2qc5A1 LYS 124 HE3 -0.25 -0.05 -0.12 -0.04 2.99 2.52 2qc5A1 LEU 125 H -0.31 0.83 0.28 -0.55 8.37 8.62 2qc5A1 LEU 125 HA -0.14 0.32 0.88 -0.75 4.35 4.66 2qc5A1 LEU 125 HB2 -0.03 -0.02 -0.06 -0.04 1.64 1.50 2qc5A1 LEU 125 HB3 -0.33 -0.05 0.15 -0.04 1.64 1.37 2qc5A1 LEU 125 HG -0.44 -0.00 -0.18 -0.04 1.64 0.98 2qc5A1 LEU 125 HD13 -0.30 0.00 -0.25 -0.04 0.93 0.34 2qc5A1 LEU 125 HD23 -0.50 -0.01 -0.12 -0.04 0.89 0.22 2qc5A1 THR 126 H -0.09 0.57 0.16 -0.55 8.28 8.36 2qc5A1 THR 126 HA -0.12 0.12 0.52 -0.75 4.39 4.15 2qc5A1 THR 126 HB -0.00 -0.09 0.13 -0.04 4.32 4.31 2qc5A1 THR 126 HG23 0.03 0.05 -0.10 -0.04 1.22 1.15 2qc5A1 ALA 127 H -0.03 0.17 0.11 -0.55 8.40 8.11 2qc5A1 ALA 127 HA 0.01 0.12 0.28 -0.75 4.34 4.00 2qc5A1 ALA 127 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 2qc5A1 ASP 128 H 0.01 0.02 -0.20 -0.55 8.40 7.68 2qc5A1 ASP 128 HA 0.04 0.20 0.55 -0.75 4.63 4.67 2qc5A1 ASP 128 HB2 0.02 0.06 0.12 -0.04 2.71 2.87 2qc5A1 ASP 128 HB3 0.02 -0.04 0.05 -0.04 2.70 2.70 2qc5A1 GLY 129 H -0.03 0.60 -0.50 -0.55 8.43 7.95 2qc5A1 GLY 129 HA2 -0.14 0.06 0.19 -0.51 4.01 3.61 2qc5A1 GLY 129 HA3 0.10 0.12 0.52 -0.51 4.01 4.23 2qc5A1 THR 130 H -0.04 -0.07 -0.26 -0.55 8.28 7.36 2qc5A1 THR 130 HA -0.14 0.14 0.53 -0.75 4.39 4.17 2qc5A1 THR 130 HB -0.09 -0.10 -0.02 -0.04 4.32 4.06 2qc5A1 THR 130 HG23 -0.51 0.04 -0.09 -0.04 1.22 0.61 2qc5A1 ILE 131 H -0.24 0.19 0.20 -0.55 8.25 7.86 2qc5A1 ILE 131 HA -0.15 0.34 1.08 -0.75 4.18 4.71 2qc5A1 ILE 131 HB -0.10 -0.02 0.13 -0.04 1.89 1.87 2qc5A1 ILE 131 HG12 -0.01 -0.03 -0.13 -0.04 1.49 1.28 2qc5A1 ILE 131 HG13 -0.07 0.06 -0.17 -0.04 1.21 0.99 2qc5A1 ILE 131 HG23 0.05 -0.03 -0.20 -0.04 0.93 0.71 2qc5A1 ILE 131 HD13 0.03 0.01 -0.10 -0.04 0.88 0.78 2qc5A1 TYR 132 H -0.08 0.69 0.35 -0.55 8.29 8.70 2qc5A1 TYR 132 HA -0.25 0.15 0.89 -0.75 4.56 4.60 2qc5A1 TYR 132 HB2 -0.31 -0.04 0.08 -0.04 3.06 2.74 2qc5A1 TYR 132 HB3 -0.42 0.06 0.03 -0.04 2.98 2.61 2qc5A1 TYR 132 HD2 -0.18 0.07 -0.04 -0.04 7.15 6.96 2qc5A1 TYR 132 HE2 -0.08 -0.04 -0.08 -0.04 6.85 6.60 2qc5A1 GLU 133 H -0.32 0.20 0.17 -0.55 8.60 8.09 2qc5A1 GLU 133 HA -0.34 0.34 1.07 -0.75 4.29 4.61 2qc5A1 GLU 133 HB2 -0.18 -0.02 -0.01 -0.04 2.09 1.85 2qc5A1 GLU 133 HB3 -0.15 0.02 -0.06 -0.04 1.99 1.76 2qc5A1 GLU 133 HG2 -0.13 0.04 -0.23 -0.04 2.34 1.98 2qc5A1 GLU 133 HG3 -0.14 -0.04 -0.31 -0.04 2.34 1.80 2qc5A1 TYR 134 H -0.06 0.51 0.25 -0.55 8.29 8.44 2qc5A1 TYR 134 HA -0.02 0.12 0.84 -0.75 4.56 4.74 2qc5A1 TYR 134 HB2 -0.01 -0.09 0.06 -0.04 3.06 2.98 2qc5A1 TYR 134 HB3 0.00 0.09 0.02 -0.04 2.98 3.05 2qc5A1 TYR 134 HD2 -0.00 0.06 -0.13 -0.04 7.15 7.04 2qc5A1 TYR 134 HE2 -0.19 -0.01 -0.22 -0.04 6.85 6.39 2qc5A1 ASP 135 H 0.04 0.13 0.11 -0.55 8.40 8.13 2qc5A1 ASP 135 HA -0.00 0.13 0.70 -0.75 4.63 4.70 2qc5A1 ASP 135 HB2 0.01 -0.07 0.07 -0.04 2.71 2.68 2qc5A1 ASP 135 HB3 -0.00 0.21 -0.03 -0.04 2.70 2.84 2qc5A1 LEU 136 H 0.00 0.61 0.33 -0.55 8.37 8.77 2qc5A1 LEU 136 HA 0.04 0.09 0.69 -0.75 4.35 4.42 2qc5A1 LEU 136 HB2 0.02 0.11 0.07 -0.04 1.64 1.80 2qc5A1 LEU 136 HB3 0.05 -0.07 0.04 -0.04 1.64 1.62 2qc5A1 LEU 136 HG -0.01 0.03 -0.28 -0.04 1.64 1.34 2qc5A1 LEU 136 HD13 0.08 -0.03 -0.14 -0.04 0.93 0.79 2qc5A1 LEU 136 HD23 0.14 0.00 -0.17 -0.04 0.89 0.81 2qc5A1 PRO 137 HA -0.00 0.11 0.39 -0.51 4.44 4.43 2qc5A1 PRO 137 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 2qc5A1 PRO 137 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 2qc5A1 PRO 137 HG2 -0.01 0.02 0.02 -0.04 2.03 2.02 2qc5A1 PRO 137 HG3 -0.02 0.04 0.03 -0.04 2.03 2.04 2qc5A1 PRO 137 HD2 0.02 0.04 0.15 -0.04 3.68 3.86 2qc5A1 PRO 137 HD3 0.01 0.18 0.15 -0.04 3.65 3.95 2qc5A1 ASN 138 H 0.01 0.08 -0.23 -0.55 8.53 7.84 2qc5A1 ASN 138 HA 0.00 0.17 0.98 -0.75 4.76 5.16 2qc5A1 ASN 138 HB2 0.02 -0.08 -0.00 -0.04 2.88 2.78 2qc5A1 ASN 138 HB3 0.02 0.14 -0.05 -0.04 2.79 2.86 2qc5A1 ASN 138 HD21 -0.01 0.01 -0.08 -0.04 7.03 6.91 2qc5A1 ASN 138 HD22 0.00 -0.03 -0.05 -0.04 7.74 7.62 2qc5A1 LYS 139 H 0.00 0.13 0.09 -0.55 8.42 8.09 2qc5A1 LYS 139 HA -0.02 0.11 0.59 -0.75 4.32 4.24 2qc5A1 LYS 139 HB2 -0.00 -0.01 0.05 -0.04 1.87 1.87 2qc5A1 LYS 139 HB3 -0.02 -0.00 0.10 -0.04 1.79 1.82 2qc5A1 LYS 139 HG2 -0.01 0.00 0.04 -0.04 1.46 1.46 2qc5A1 LYS 139 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.43 2qc5A1 LYS 139 HD2 -0.03 0.03 0.02 -0.04 1.69 1.67 2qc5A1 LYS 139 HD3 -0.02 0.04 -0.09 -0.04 1.68 1.57 2qc5A1 LYS 139 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2qc5A1 LYS 139 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.89 2qc5A1 GLY 140 H -0.08 0.19 0.14 -0.55 8.43 8.13 2qc5A1 GLY 140 HA2 -0.09 0.04 0.31 -0.51 4.01 3.76 2qc5A1 GLY 140 HA3 0.10 0.09 0.38 -0.51 4.01 4.07 2qc5A1 SER 141 H -0.00 0.16 -0.23 -0.55 8.46 7.85 2qc5A1 SER 141 HA 0.11 0.11 0.50 -0.75 4.49 4.45 2qc5A1 SER 141 HB2 0.04 0.02 0.05 -0.04 3.95 4.02 2qc5A1 SER 141 HB3 0.10 -0.10 -0.11 -0.04 3.93 3.77 2qc5A1 TYR 142 H -0.09 0.10 -0.01 -0.55 8.29 7.74 2qc5A1 TYR 142 HA -0.00 0.39 0.46 -0.75 4.56 4.65 2qc5A1 TYR 142 HB2 0.00 -0.14 -0.09 -0.04 3.06 2.79 2qc5A1 TYR 142 HB3 -0.03 0.02 0.14 -0.04 2.98 3.07 2qc5A1 TYR 142 HD2 -0.02 0.04 -0.27 -0.04 7.15 6.85 2qc5A1 TYR 142 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.78 2qc5A1 PRO 143 HA 0.22 0.31 0.72 -0.51 4.44 5.19 2qc5A1 PRO 143 HB2 -0.04 -0.01 -0.09 -0.04 2.28 2.10 2qc5A1 PRO 143 HB3 0.10 0.00 -0.05 -0.04 2.02 2.03 2qc5A1 PRO 143 HG2 -0.02 -0.05 -0.12 -0.04 2.03 1.80 2qc5A1 PRO 143 HG3 -0.05 0.00 -0.02 -0.04 2.03 1.91 2qc5A1 PRO 143 HD2 -0.05 0.29 0.31 -0.04 3.68 4.20 2qc5A1 PRO 143 HD3 0.01 -0.02 0.07 -0.04 3.65 3.68 2qc5A1 ALA 144 H 0.24 0.56 0.28 -0.55 8.40 8.94 2qc5A1 ALA 144 HA 0.01 0.12 0.73 -0.75 4.34 4.45 2qc5A1 ALA 144 HB3 0.20 0.02 0.17 -0.04 1.41 1.76 2qc5A1 PHE 145 H 0.56 0.28 0.26 -0.55 8.34 8.89 2qc5A1 PHE 145 HA 0.28 0.06 0.84 -0.75 4.62 5.04 2qc5A1 PHE 145 HB2 0.18 0.27 0.29 -0.04 3.15 3.86 2qc5A1 PHE 145 HB3 0.20 0.05 0.22 -0.04 3.06 3.49 2qc5A1 PHE 145 HD2 0.21 0.04 0.09 -0.04 7.28 7.57 2qc5A1 PHE 145 HE2 0.26 0.02 0.06 -0.04 7.38 7.68 2qc5A1 PHE 145 HZ 0.33 0.01 -0.01 -0.04 7.32 7.61 2qc5A1 ILE 146 H 0.31 0.27 0.29 -0.55 8.25 8.57 2qc5A1 ILE 146 HA 0.32 0.33 0.90 -0.75 4.18 4.98 2qc5A1 ILE 146 HB 0.22 0.03 -0.40 -0.04 1.89 1.69 2qc5A1 ILE 146 HG12 0.14 -0.03 -0.31 -0.04 1.49 1.24 2qc5A1 ILE 146 HG13 0.26 0.11 -0.30 -0.04 1.21 1.24 2qc5A1 ILE 146 HG23 0.18 -0.04 -0.40 -0.04 0.93 0.63 2qc5A1 ILE 146 HD13 0.03 -0.02 -0.37 -0.04 0.88 0.48 2qc5A1 THR 147 H 0.24 0.61 0.28 -0.55 8.28 8.85 2qc5A1 THR 147 HA 0.16 0.11 0.63 -0.75 4.39 4.54 2qc5A1 THR 147 HB 0.21 0.16 -0.29 -0.04 4.32 4.36 2qc5A1 THR 147 HG23 0.17 -0.02 -0.40 -0.04 1.22 0.93 2qc5A1 LEU 148 H 0.10 0.17 0.17 -0.55 8.37 8.27 2qc5A1 LEU 148 HA 0.05 0.13 0.65 -0.75 4.35 4.42 2qc5A1 LEU 148 HB2 0.03 0.16 0.13 -0.04 1.64 1.92 2qc5A1 LEU 148 HB3 0.06 -0.05 0.22 -0.04 1.64 1.83 2qc5A1 LEU 148 HG 0.04 0.14 -0.16 -0.04 1.64 1.62 2qc5A1 LEU 148 HD13 -0.05 0.00 -0.12 -0.04 0.93 0.72 2qc5A1 LEU 148 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 2qc5A1 GLY 149 H 0.28 0.67 0.31 -0.55 8.43 9.14 2qc5A1 GLY 149 HA2 -0.05 0.10 0.51 -0.51 4.01 4.06 2qc5A1 GLY 149 HA3 0.05 -0.01 0.30 -0.51 4.01 3.85 2qc5A1 SER 150 H -0.08 0.23 0.13 -0.55 8.46 8.20 2qc5A1 SER 150 HA 0.02 0.13 0.43 -0.75 4.49 4.31 2qc5A1 SER 150 HB2 0.00 0.02 0.16 -0.04 3.95 4.09 2qc5A1 SER 150 HB3 -0.02 0.01 0.17 -0.04 3.93 4.06 2qc5A1 ASP 151 H 0.09 0.01 -0.36 -0.55 8.40 7.59 2qc5A1 ASP 151 HA 0.05 0.22 0.72 -0.75 4.63 4.86 2qc5A1 ASP 151 HB2 0.10 0.05 0.12 -0.04 2.71 2.94 2qc5A1 ASP 151 HB3 0.10 -0.00 0.04 -0.04 2.70 2.80 2qc5A1 ASN 152 H 0.07 0.54 -0.36 -0.55 8.53 8.24 2qc5A1 ASN 152 HA 0.02 0.11 0.27 -0.75 4.76 4.41 2qc5A1 ASN 152 HB2 0.02 0.19 -0.02 -0.04 2.88 3.02 2qc5A1 ASN 152 HB3 0.00 -0.11 0.19 -0.04 2.79 2.83 2qc5A1 ASN 152 HD21 0.02 -0.00 -0.05 -0.04 7.03 6.96 2qc5A1 ASN 152 HD22 0.02 0.00 -0.09 -0.04 7.74 7.63 2qc5A1 ALA 153 H 0.14 -0.05 -0.47 -0.55 8.40 7.47 2qc5A1 ALA 153 HA -0.22 0.13 0.86 -0.75 4.34 4.37 2qc5A1 ALA 153 HB3 -0.17 0.01 -0.13 -0.04 1.41 1.09 2qc5A1 LEU 154 H -0.47 0.80 0.28 -0.55 8.37 8.44 2qc5A1 LEU 154 HA -0.09 0.20 0.84 -0.75 4.35 4.54 2qc5A1 LEU 154 HB2 -0.73 0.07 0.09 -0.04 1.64 1.02 2qc5A1 LEU 154 HB3 -0.28 0.00 -0.15 -0.04 1.64 1.18 2qc5A1 LEU 154 HG -1.97 -0.00 -0.17 -0.04 1.64 -0.55 2qc5A1 LEU 154 HD13 -0.31 0.00 -0.31 -0.04 0.93 0.27 2qc5A1 LEU 154 HD23 -1.20 -0.03 -0.23 -0.04 0.89 -0.61 2qc5A1 TRP 155 H 0.30 0.68 0.33 -0.55 7.97 8.74 2qc5A1 TRP 155 HA -0.08 0.36 0.98 -0.75 4.62 5.12 2qc5A1 TRP 155 HB2 0.00 -0.05 0.01 -0.04 3.23 3.15 2qc5A1 TRP 155 HB3 -0.06 0.05 -0.06 -0.04 3.23 3.12 2qc5A1 TRP 155 HD1 -0.06 0.08 -0.16 -0.04 7.22 7.04 2qc5A1 TRP 155 HE1 -0.06 -0.14 -0.12 -0.04 10.20 9.84 2qc5A1 TRP 155 HE3 -0.13 0.06 -0.17 -0.04 7.59 7.31 2qc5A1 TRP 155 HZ2 -0.06 0.05 0.01 -0.04 7.44 7.39 2qc5A1 TRP 155 HZ3 -0.28 0.02 -0.20 -0.04 7.13 6.62 2qc5A1 TRP 155 HH2 -0.22 0.04 -0.17 -0.04 7.19 6.79 2qc5A1 PHE 156 H -0.30 0.67 0.29 -0.55 8.34 8.44 2qc5A1 PHE 156 HA 0.16 0.23 0.99 -0.75 4.62 5.25 2qc5A1 PHE 156 HB2 0.11 0.10 -0.05 -0.04 3.15 3.27 2qc5A1 PHE 156 HB3 0.09 -0.08 -0.26 -0.04 3.06 2.77 2qc5A1 PHE 156 HD2 -0.02 0.06 -0.44 -0.04 7.28 6.85 2qc5A1 PHE 156 HE2 -0.09 0.01 -0.27 -0.04 7.38 6.99 2qc5A1 PHE 156 HZ -0.07 0.04 -0.19 -0.04 7.32 7.06 2qc5A1 THR 157 H 0.29 0.42 0.25 -0.55 8.28 8.69 2qc5A1 THR 157 HA -0.04 0.17 0.82 -0.75 4.39 4.58 2qc5A1 THR 157 HB 0.06 0.08 -0.17 -0.04 4.32 4.26 2qc5A1 THR 157 HG23 0.04 -0.01 -0.22 -0.04 1.22 0.99 2qc5A1 GLU 158 H -0.00 0.67 0.22 -0.55 8.60 8.95 2qc5A1 GLU 158 HA 0.17 0.11 0.59 -0.75 4.29 4.40 2qc5A1 GLU 158 HB2 0.02 -0.07 0.11 -0.04 2.09 2.10 2qc5A1 GLU 158 HB3 0.09 -0.02 0.01 -0.04 1.99 2.02 2qc5A1 GLU 158 HG2 0.31 0.02 -0.24 -0.04 2.34 2.39 2qc5A1 GLU 158 HG3 -0.03 -0.01 -0.34 -0.04 2.34 1.91 2qc5A1 ASN 159 H 0.12 0.69 0.22 -0.55 8.53 9.01 2qc5A1 ASN 159 HA 0.04 0.11 0.35 -0.75 4.76 4.51 2qc5A1 ASN 159 HB2 0.06 0.04 0.19 -0.04 2.88 3.13 2qc5A1 ASN 159 HB3 0.06 0.02 0.22 -0.04 2.79 3.04 2qc5A1 ASN 159 HD21 -0.01 -0.05 -0.05 -0.04 7.03 6.87 2qc5A1 ASN 159 HD22 0.02 0.39 -0.25 -0.04 7.74 7.87 2qc5A1 GLN 160 H 0.12 0.46 -0.05 -0.55 8.47 8.45 2qc5A1 GLN 160 HA -0.00 0.12 0.81 -0.75 4.36 4.54 2qc5A1 GLN 160 HB2 0.21 0.10 -0.13 -0.04 2.15 2.30 2qc5A1 GLN 160 HB3 0.04 0.02 0.10 -0.04 2.02 2.13 2qc5A1 GLN 160 HG2 -0.29 -0.07 -0.15 -0.04 2.40 1.85 2qc5A1 GLN 160 HG3 -0.54 -0.00 -0.06 -0.04 2.39 1.74 2qc5A1 GLN 160 HE21 -0.12 -0.01 -0.03 -0.04 6.97 6.77 2qc5A1 GLN 160 HE22 -0.26 -0.01 -0.07 -0.04 7.69 7.31 2qc5A1 ASN 161 H 0.08 0.25 -0.08 -0.55 8.53 8.24 2qc5A1 ASN 161 HA 0.04 0.18 0.75 -0.75 4.76 4.97 2qc5A1 ASN 161 HB2 0.06 -0.06 0.08 -0.04 2.88 2.93 2qc5A1 ASN 161 HB3 0.04 -0.04 -0.02 -0.04 2.79 2.72 2qc5A1 ASN 161 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.90 2qc5A1 ASN 161 HD22 -0.00 -0.05 -0.13 -0.04 7.74 7.51 2qc5A1 ASN 162 H 0.02 0.20 -0.49 -0.55 8.53 7.72 2qc5A1 ASN 162 HA 0.01 0.02 0.33 -0.75 4.76 4.37 2qc5A1 ASN 162 HB2 0.01 0.01 -0.05 -0.04 2.88 2.81 2qc5A1 ASN 162 HB3 0.01 0.14 0.15 -0.04 2.79 3.05 2qc5A1 ASN 162 HD21 0.02 0.56 0.13 -0.04 7.03 7.70 2qc5A1 ASN 162 HD22 0.01 0.05 0.12 -0.04 7.74 7.87 2qc5A1 SER 163 H -0.02 0.39 0.05 -0.55 8.46 8.33 2qc5A1 SER 163 HA -0.05 0.20 0.86 -0.75 4.49 4.75 2qc5A1 SER 163 HB2 -0.04 -0.09 -0.28 -0.04 3.95 3.50 2qc5A1 SER 163 HB3 -0.07 -0.08 -0.29 -0.04 3.93 3.45 2qc5A1 ILE 164 H -0.06 0.65 0.22 -0.55 8.25 8.50 2qc5A1 ILE 164 HA -0.22 0.20 0.95 -0.75 4.18 4.35 2qc5A1 ILE 164 HB 0.01 -0.01 0.08 -0.04 1.89 1.94 2qc5A1 ILE 164 HG12 -0.44 0.04 -0.15 -0.04 1.49 0.89 2qc5A1 ILE 164 HG13 -0.73 -0.03 -0.15 -0.04 1.21 0.25 2qc5A1 ILE 164 HG23 0.11 0.01 -0.18 -0.04 0.93 0.83 2qc5A1 ILE 164 HD13 -0.90 0.02 -0.20 -0.04 0.88 -0.24 2qc5A1 GLY 165 H -0.66 0.66 0.21 -0.55 8.43 8.09 2qc5A1 GLY 165 HA2 -0.48 0.25 0.96 -0.51 4.01 4.22 2qc5A1 GLY 165 HA3 -1.52 -0.02 0.27 -0.51 4.01 2.24 2qc5A1 ARG 166 H -0.47 0.69 0.32 -0.55 8.46 8.45 2qc5A1 ARG 166 HA -0.91 0.25 0.73 -0.75 4.34 3.65 2qc5A1 ARG 166 HB2 -2.12 0.01 -0.10 -0.04 1.90 -0.35 2qc5A1 ARG 166 HB3 -0.63 -0.01 0.06 -0.04 1.80 1.18 2qc5A1 ARG 166 HG2 -0.65 -0.00 -0.41 -0.04 1.67 0.57 2qc5A1 ARG 166 HG3 -1.65 -0.07 -0.17 -0.04 1.67 -0.26 2qc5A1 ARG 166 HD2 -0.61 0.05 -0.11 -0.04 3.22 2.51 2qc5A1 ARG 166 HD3 -0.29 -0.01 -0.13 -0.04 3.22 2.75 2qc5A1 ILE 167 H -0.37 0.71 0.25 -0.55 8.25 8.29 2qc5A1 ILE 167 HA -0.23 0.37 0.87 -0.75 4.18 4.43 2qc5A1 ILE 167 HB 0.03 -0.01 -0.19 -0.04 1.89 1.67 2qc5A1 ILE 167 HG12 -0.31 0.08 -0.19 -0.04 1.49 1.02 2qc5A1 ILE 167 HG13 -0.21 0.03 -0.36 -0.04 1.21 0.64 2qc5A1 ILE 167 HG23 -0.22 0.00 -0.12 -0.04 0.93 0.55 2qc5A1 ILE 167 HD13 -0.20 -0.00 -0.15 -0.04 0.88 0.49 2qc5A1 THR 168 H -0.22 0.41 0.12 -0.55 8.28 8.05 2qc5A1 THR 168 HA -0.27 0.18 0.92 -0.75 4.39 4.47 2qc5A1 THR 168 HB -0.10 -0.02 0.18 -0.04 4.32 4.34 2qc5A1 THR 168 HG23 -0.14 0.07 -0.04 -0.04 1.22 1.07 2qc5A1 ASN 169 H -0.07 0.23 0.17 -0.55 8.53 8.31 2qc5A1 ASN 169 HA 0.29 0.16 0.52 -0.75 4.76 4.97 2qc5A1 ASN 169 HB2 0.04 0.02 0.16 -0.04 2.88 3.06 2qc5A1 ASN 169 HB3 0.06 0.04 -0.01 -0.04 2.79 2.84 2qc5A1 ASN 169 HD21 0.38 -0.07 0.03 -0.04 7.03 7.33 2qc5A1 ASN 169 HD22 0.09 0.08 0.07 -0.04 7.74 7.94 2qc5A1 THR 170 H -0.04 0.00 -0.27 -0.55 8.28 7.42 2qc5A1 THR 170 HA -0.00 0.19 0.61 -0.75 4.39 4.43 2qc5A1 THR 170 HB -0.02 0.07 0.09 -0.04 4.32 4.42 2qc5A1 THR 170 HG23 -0.02 0.00 -0.00 -0.04 1.22 1.16 2qc5A1 GLY 171 H -0.13 0.39 -0.46 -0.55 8.43 7.69 2qc5A1 GLY 171 HA2 -0.53 0.07 0.19 -0.51 4.01 3.24 2qc5A1 GLY 171 HA3 -0.06 0.18 0.59 -0.51 4.01 4.20 2qc5A1 LYS 172 H -0.09 -0.08 -0.26 -0.55 8.42 7.43 2qc5A1 LYS 172 HA -0.06 0.11 0.46 -0.75 4.32 4.08 2qc5A1 LYS 172 HB2 -0.06 0.01 0.02 -0.04 1.87 1.80 2qc5A1 LYS 172 HB3 -0.09 -0.14 0.10 -0.04 1.79 1.61 2qc5A1 LYS 172 HG2 -0.09 0.08 -0.32 -0.04 1.46 1.09 2qc5A1 LYS 172 HG3 -0.06 0.05 -0.03 -0.04 1.46 1.38 2qc5A1 LYS 172 HD2 -0.05 -0.06 -0.03 -0.04 1.69 1.51 2qc5A1 LYS 172 HD3 -0.06 -0.00 -0.09 -0.04 1.68 1.49 2qc5A1 LYS 172 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 2qc5A1 LYS 172 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2qc5A1 LEU 173 H -0.08 0.18 0.25 -0.55 8.37 8.18 2qc5A1 LEU 173 HA -0.14 0.31 0.93 -0.75 4.35 4.69 2qc5A1 LEU 173 HB2 -0.04 0.03 -0.06 -0.04 1.64 1.53 2qc5A1 LEU 173 HB3 -0.04 -0.01 0.13 -0.04 1.64 1.67 2qc5A1 LEU 173 HG -0.08 -0.03 -0.33 -0.04 1.64 1.16 2qc5A1 LEU 173 HD13 0.09 0.02 -0.12 -0.04 0.93 0.87 2qc5A1 LEU 173 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 2qc5A1 GLU 174 H -0.25 0.66 0.41 -0.55 8.60 8.88 2qc5A1 GLU 174 HA -0.25 0.13 0.72 -0.75 4.29 4.14 2qc5A1 GLU 174 HB2 -0.21 -0.01 -0.10 -0.04 2.09 1.73 2qc5A1 GLU 174 HB3 -0.33 -0.03 0.03 -0.04 1.99 1.62 2qc5A1 GLU 174 HG2 -0.43 -0.01 -0.09 -0.04 2.34 1.76 2qc5A1 GLU 174 HG3 -0.89 0.07 -0.07 -0.04 2.34 1.41 2qc5A1 GLU 175 H -0.39 0.24 0.16 -0.55 8.60 8.07 2qc5A1 GLU 175 HA -0.31 0.29 0.95 -0.75 4.29 4.46 2qc5A1 GLU 175 HB2 -0.16 -0.00 0.02 -0.04 2.09 1.90 2qc5A1 GLU 175 HB3 -0.14 0.01 -0.12 -0.04 1.99 1.70 2qc5A1 GLU 175 HG2 -0.14 0.00 -0.14 -0.04 2.34 2.02 2qc5A1 GLU 175 HG3 -0.14 -0.08 -0.50 -0.04 2.34 1.58 2qc5A1 TYR 176 H -0.06 0.53 0.16 -0.55 8.29 8.36 2qc5A1 TYR 176 HA -0.05 0.22 0.94 -0.75 4.56 4.92 2qc5A1 TYR 176 HB2 -0.04 -0.09 0.16 -0.04 3.06 3.05 2qc5A1 TYR 176 HB3 -0.01 0.10 0.03 -0.04 2.98 3.05 2qc5A1 TYR 176 HD2 -0.03 0.09 -0.10 -0.04 7.15 7.07 2qc5A1 TYR 176 HE2 -0.15 -0.00 -0.16 -0.04 6.85 6.51 2qc5A1 PRO 177 HA -0.00 0.17 0.64 -0.51 4.44 4.74 2qc5A1 PRO 177 HB2 0.01 0.07 -0.05 -0.04 2.28 2.27 2qc5A1 PRO 177 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2qc5A1 PRO 177 HG2 0.02 0.00 0.10 -0.04 2.03 2.11 2qc5A1 PRO 177 HG3 -0.01 0.02 0.07 -0.04 2.03 2.06 2qc5A1 PRO 177 HD2 -0.01 0.13 0.32 -0.04 3.68 4.08 2qc5A1 PRO 177 HD3 -0.06 0.12 -0.06 -0.04 3.65 3.61 2qc5A1 LEU 178 H 0.01 0.61 0.36 -0.55 8.37 8.81 2qc5A1 LEU 178 HA 0.05 0.11 0.61 -0.75 4.35 4.36 2qc5A1 LEU 178 HB2 0.04 0.07 0.08 -0.04 1.64 1.78 2qc5A1 LEU 178 HB3 0.08 -0.11 0.03 -0.04 1.64 1.60 2qc5A1 LEU 178 HG -0.03 0.08 -0.31 -0.04 1.64 1.33 2qc5A1 LEU 178 HD13 0.08 -0.03 -0.16 -0.04 0.93 0.78 2qc5A1 LEU 178 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.63 2qc5A1 PRO 179 HA 0.01 0.13 0.45 -0.51 4.44 4.52 2qc5A1 PRO 179 HB2 0.00 0.00 -0.05 -0.04 2.28 2.19 2qc5A1 PRO 179 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 2qc5A1 PRO 179 HG2 0.02 -0.01 -0.06 -0.04 2.03 1.94 2qc5A1 PRO 179 HG3 0.01 0.05 -0.02 -0.04 2.03 2.02 2qc5A1 PRO 179 HD2 0.08 0.03 0.14 -0.04 3.68 3.89 2qc5A1 PRO 179 HD3 0.05 0.21 0.16 -0.04 3.65 4.03 2qc5A1 THR 180 H 0.04 0.08 -0.27 -0.55 8.28 7.57 2qc5A1 THR 180 HA 0.01 0.12 0.66 -0.75 4.39 4.43 2qc5A1 THR 180 HB 0.04 -0.10 0.03 -0.04 4.32 4.25 2qc5A1 THR 180 HG23 0.02 0.05 -0.11 -0.04 1.22 1.13 2qc5A1 ASN 181 H 0.01 0.14 0.06 -0.55 8.53 8.19 2qc5A1 ASN 181 HA 0.01 0.13 0.51 -0.75 4.76 4.66 2qc5A1 ASN 181 HB2 0.01 -0.00 0.04 -0.04 2.88 2.88 2qc5A1 ASN 181 HB3 0.01 -0.01 0.03 -0.04 2.79 2.78 2qc5A1 ASN 181 HD21 0.01 0.02 0.01 -0.04 7.03 7.02 2qc5A1 ASN 181 HD22 0.01 -0.02 0.02 -0.04 7.74 7.70 2qc5A1 ALA 182 H 0.01 0.17 0.15 -0.55 8.40 8.19 2qc5A1 ALA 182 HA 0.01 0.04 0.34 -0.75 4.34 3.98 2qc5A1 ALA 182 HB3 0.01 0.04 0.05 -0.04 1.41 1.46 2qc5A1 ALA 183 H 0.03 0.21 -0.35 -0.55 8.40 7.75 2qc5A1 ALA 183 HA 0.03 0.07 0.25 -0.75 4.34 3.93 2qc5A1 ALA 183 HB3 0.06 0.01 -0.04 -0.04 1.41 1.40 2qc5A1 ALA 184 H 0.02 0.08 -0.15 -0.55 8.40 7.81 2qc5A1 ALA 184 HA 0.01 0.42 0.46 -0.75 4.34 4.48 2qc5A1 ALA 184 HB3 0.01 -0.02 -0.00 -0.04 1.41 1.35 2qc5A1 PRO 185 HA 0.11 0.36 0.69 -0.51 4.44 5.09 2qc5A1 PRO 185 HB2 0.01 0.01 -0.06 -0.04 2.28 2.19 2qc5A1 PRO 185 HB3 0.06 -0.01 -0.03 -0.04 2.02 1.99 2qc5A1 PRO 185 HG2 0.02 -0.04 -0.19 -0.04 2.03 1.78 2qc5A1 PRO 185 HG3 -0.05 0.05 -0.05 -0.04 2.03 1.94 2qc5A1 PRO 185 HD2 0.02 0.27 0.31 -0.04 3.68 4.24 2qc5A1 PRO 185 HD3 0.04 -0.00 0.03 -0.04 3.65 3.67 2qc5A1 VAL 186 H 0.05 0.32 0.22 -0.55 8.24 8.28 2qc5A1 VAL 186 HA 0.10 0.07 0.89 -0.75 4.13 4.44 2qc5A1 VAL 186 HB -0.12 0.03 0.33 -0.04 2.12 2.31 2qc5A1 VAL 186 HG13 -0.20 -0.01 0.09 -0.04 0.97 0.81 2qc5A1 VAL 186 HG23 0.02 0.04 -0.08 -0.04 0.95 0.89 2qc5A1 GLY 187 H -0.31 0.43 0.34 -0.55 8.43 8.34 2qc5A1 GLY 187 HA2 -1.15 -0.03 0.61 -0.51 4.01 2.93 2qc5A1 GLY 187 HA3 -0.43 0.02 0.55 -0.51 4.01 3.63 2qc5A1 ILE 188 H 0.06 0.22 0.34 -0.55 8.25 8.32 2qc5A1 ILE 188 HA 0.20 0.28 0.67 -0.75 4.18 4.57 2qc5A1 ILE 188 HB 0.19 0.03 -0.15 -0.04 1.89 1.92 2qc5A1 ILE 188 HG12 0.18 -0.03 -0.20 -0.04 1.49 1.40 2qc5A1 ILE 188 HG13 0.24 0.10 -0.17 -0.04 1.21 1.34 2qc5A1 ILE 188 HG23 0.29 -0.02 -0.32 -0.04 0.93 0.84 2qc5A1 ILE 188 HD13 0.10 -0.02 -0.33 -0.04 0.88 0.60 2qc5A1 THR 189 H 0.20 0.58 0.30 -0.55 8.28 8.81 2qc5A1 THR 189 HA 0.17 0.10 0.64 -0.75 4.39 4.53 2qc5A1 THR 189 HB 0.15 0.25 -0.26 -0.04 4.32 4.41 2qc5A1 THR 189 HG23 0.12 -0.03 -0.42 -0.04 1.22 0.85 2qc5A1 SER 190 H 0.11 0.19 0.20 -0.55 8.46 8.41 2qc5A1 SER 190 HA 0.08 0.15 1.01 -0.75 4.49 4.97 2qc5A1 SER 190 HB2 0.03 0.03 0.02 -0.04 3.95 3.99 2qc5A1 SER 190 HB3 0.03 0.03 0.01 -0.04 3.93 3.96 2qc5A1 GLY 191 H 0.26 0.79 0.31 -0.55 8.43 9.25 2qc5A1 GLY 191 HA2 -0.08 0.10 0.41 -0.51 4.01 3.94 2qc5A1 GLY 191 HA3 0.17 -0.00 0.28 -0.51 4.01 3.94 2qc5A1 ASN 192 H -0.09 0.28 0.17 -0.55 8.53 8.34 2qc5A1 ASN 192 HA 0.01 0.12 0.58 -0.75 4.76 4.72 2qc5A1 ASN 192 HB2 -0.06 0.27 0.10 -0.04 2.88 3.15 2qc5A1 ASN 192 HB3 -0.01 -0.08 0.08 -0.04 2.79 2.75 2qc5A1 ASN 192 HD21 -0.05 0.20 0.09 -0.04 7.03 7.23 2qc5A1 ASN 192 HD22 -0.08 0.33 0.00 -0.04 7.74 7.95 2qc5A1 ASP 193 H 0.08 0.05 -0.29 -0.55 8.40 7.69 2qc5A1 ASP 193 HA 0.05 0.17 0.59 -0.75 4.63 4.69 2qc5A1 ASP 193 HB2 0.11 0.03 0.10 -0.04 2.71 2.90 2qc5A1 ASP 193 HB3 0.12 0.03 0.03 -0.04 2.70 2.85 2qc5A1 GLY 194 H 0.07 0.47 -0.51 -0.55 8.43 7.92 2qc5A1 GLY 194 HA2 0.00 0.05 0.29 -0.51 4.01 3.84 2qc5A1 GLY 194 HA3 -0.00 0.11 0.46 -0.51 4.01 4.07 2qc5A1 ALA 195 H 0.09 0.00 -0.39 -0.55 8.40 7.56 2qc5A1 ALA 195 HA -0.24 0.10 0.88 -0.75 4.34 4.32 2qc5A1 ALA 195 HB3 -0.24 0.03 -0.13 -0.04 1.41 1.03 2qc5A1 LEU 196 H -0.43 0.66 0.27 -0.55 8.37 8.33 2qc5A1 LEU 196 HA -0.03 0.19 0.91 -0.75 4.35 4.66 2qc5A1 LEU 196 HB2 -0.42 0.06 0.10 -0.04 1.64 1.34 2qc5A1 LEU 196 HB3 -0.09 0.04 -0.08 -0.04 1.64 1.47 2qc5A1 LEU 196 HG -0.81 0.02 -0.11 -0.04 1.64 0.69 2qc5A1 LEU 196 HD13 -0.20 -0.01 -0.20 -0.04 0.93 0.47 2qc5A1 LEU 196 HD23 -1.53 -0.03 -0.11 -0.04 0.89 -0.82 2qc5A1 TRP 197 H 0.30 0.72 0.33 -0.55 7.97 8.76 2qc5A1 TRP 197 HA -0.09 0.33 1.00 -0.75 4.62 5.10 2qc5A1 TRP 197 HB2 -0.04 -0.06 -0.07 -0.04 3.23 3.01 2qc5A1 TRP 197 HB3 -0.12 0.06 -0.10 -0.04 3.23 3.02 2qc5A1 TRP 197 HD1 -0.07 0.01 -0.25 -0.04 7.22 6.87 2qc5A1 TRP 197 HE1 -0.07 -0.16 -0.14 -0.04 10.20 9.79 2qc5A1 TRP 197 HE3 -0.26 0.05 -0.19 -0.04 7.59 7.16 2qc5A1 TRP 197 HZ2 -0.04 -0.04 -0.09 -0.04 7.44 7.23 2qc5A1 TRP 197 HZ3 -0.64 0.01 -0.20 -0.04 7.13 6.26 2qc5A1 TRP 197 HH2 0.01 0.02 -0.12 -0.04 7.19 7.06 2qc5A1 PHE 198 H -0.34 0.68 0.25 -0.55 8.34 8.38 2qc5A1 PHE 198 HA 0.03 0.22 0.84 -0.75 4.62 4.95 2qc5A1 PHE 198 HB2 0.01 0.13 0.05 -0.04 3.15 3.30 2qc5A1 PHE 198 HB3 0.03 -0.07 -0.19 -0.04 3.06 2.79 2qc5A1 PHE 198 HD2 -0.05 0.04 -0.42 -0.04 7.28 6.81 2qc5A1 PHE 198 HE2 -0.09 -0.00 -0.35 -0.04 7.38 6.90 2qc5A1 PHE 198 HZ -0.07 0.04 -0.18 -0.04 7.32 7.08 2qc5A1 VAL 199 H 0.11 0.48 0.17 -0.55 8.24 8.46 2qc5A1 VAL 199 HA -0.13 0.21 1.02 -0.75 4.13 4.47 2qc5A1 VAL 199 HB -0.05 0.07 -0.15 -0.04 2.12 1.95 2qc5A1 VAL 199 HG13 -0.07 -0.01 -0.33 -0.04 0.97 0.51 2qc5A1 VAL 199 HG23 -0.03 -0.02 -0.19 -0.04 0.95 0.68 2qc5A1 GLU 200 H -0.04 0.67 0.19 -0.55 8.60 8.87 2qc5A1 GLU 200 HA 0.09 0.14 0.57 -0.75 4.29 4.34 2qc5A1 GLU 200 HB2 0.02 -0.17 0.14 -0.04 2.09 2.04 2qc5A1 GLU 200 HB3 0.06 0.02 0.05 -0.04 1.99 2.08 2qc5A1 GLU 200 HG2 0.24 0.03 -0.25 -0.04 2.34 2.32 2qc5A1 GLU 200 HG3 0.07 -0.01 -0.36 -0.04 2.34 1.99 2qc5A1 ILE 201 H 0.04 0.62 0.17 -0.55 8.25 8.52 2qc5A1 ILE 201 HA 0.06 0.05 0.37 -0.75 4.18 3.91 2qc5A1 ILE 201 HB 0.04 0.06 0.16 -0.04 1.89 2.11 2qc5A1 ILE 201 HG12 0.06 -0.04 -0.03 -0.04 1.49 1.43 2qc5A1 ILE 201 HG13 0.11 -0.19 -0.05 -0.04 1.21 1.04 2qc5A1 ILE 201 HG23 0.02 0.09 0.09 -0.04 0.93 1.08 2qc5A1 ILE 201 HD13 0.05 0.00 -0.04 -0.04 0.88 0.85 2qc5A1 MET 202 H 0.03 0.39 0.00 -0.55 8.47 8.34 2qc5A1 MET 202 HA 0.04 0.11 0.78 -0.75 4.52 4.70 2qc5A1 MET 202 HB2 0.02 0.17 0.02 -0.04 2.15 2.33 2qc5A1 MET 202 HB3 0.02 -0.01 0.03 -0.04 2.03 2.04 2qc5A1 MET 202 HG2 0.02 -0.04 -0.07 -0.04 2.63 2.50 2qc5A1 MET 202 HG3 0.01 0.01 -0.01 -0.04 2.56 2.52 2qc5A1 MET 202 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.02 2qc5A1 GLY 203 H 0.03 0.38 0.02 -0.55 8.43 8.32 2qc5A1 GLY 203 HA2 0.02 0.09 0.31 -0.51 4.01 3.92 2qc5A1 GLY 203 HA3 0.03 -0.07 0.26 -0.51 4.01 3.71 2qc5A1 ASN 204 H 0.03 0.30 -0.58 -0.55 8.53 7.74 2qc5A1 ASN 204 HA 0.02 0.02 0.27 -0.75 4.76 4.32 2qc5A1 ASN 204 HB2 0.03 0.09 -0.17 -0.04 2.88 2.79 2qc5A1 ASN 204 HB3 0.02 0.09 0.28 -0.04 2.79 3.13 2qc5A1 ASN 204 HD21 0.04 0.48 0.02 -0.04 7.03 7.53 2qc5A1 ASN 204 HD22 0.03 0.06 0.07 -0.04 7.74 7.86 2qc5A1 LYS 205 H -0.03 0.25 0.00 -0.55 8.42 8.09 2qc5A1 LYS 205 HA -0.05 0.20 0.90 -0.75 4.32 4.62 2qc5A1 LYS 205 HB2 -0.03 -0.12 -0.20 -0.04 1.87 1.48 2qc5A1 LYS 205 HB3 -0.05 0.01 -0.11 -0.04 1.79 1.59 2qc5A1 LYS 205 HG2 -0.01 -0.04 -0.23 -0.04 1.46 1.14 2qc5A1 LYS 205 HG3 -0.01 0.22 -0.63 -0.04 1.46 1.00 2qc5A1 LYS 205 HD2 -0.00 -0.08 -0.17 -0.04 1.69 1.40 2qc5A1 LYS 205 HD3 -0.02 -0.07 -0.18 -0.04 1.68 1.37 2qc5A1 LYS 205 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.82 2qc5A1 LYS 205 HE3 0.00 0.20 -0.05 -0.04 2.99 3.09 2qc5A1 ILE 206 H -0.10 0.50 0.20 -0.55 8.25 8.31 2qc5A1 ILE 206 HA -0.30 0.19 0.90 -0.75 4.18 4.22 2qc5A1 ILE 206 HB -0.16 -0.04 0.04 -0.04 1.89 1.68 2qc5A1 ILE 206 HG12 -0.54 -0.02 -0.18 -0.04 1.49 0.71 2qc5A1 ILE 206 HG13 -0.76 -0.03 -0.18 -0.04 1.21 0.20 2qc5A1 ILE 206 HG23 -0.08 0.02 -0.19 -0.04 0.93 0.64 2qc5A1 ILE 206 HD13 -1.06 0.02 -0.18 -0.04 0.88 -0.38 2qc5A1 GLY 207 H -0.71 0.66 0.17 -0.55 8.43 8.00 2qc5A1 GLY 207 HA2 -0.47 0.25 0.97 -0.51 4.01 4.25 2qc5A1 GLY 207 HA3 -1.74 -0.02 0.23 -0.51 4.01 1.97 2qc5A1 ARG 208 H -0.42 0.77 0.34 -0.55 8.46 8.60 2qc5A1 ARG 208 HA -0.79 0.29 0.85 -0.75 4.34 3.94 2qc5A1 ARG 208 HB2 -1.65 0.01 -0.14 -0.04 1.90 0.08 2qc5A1 ARG 208 HB3 -0.62 -0.05 0.04 -0.04 1.80 1.13 2qc5A1 ARG 208 HG2 -0.69 -0.02 -0.29 -0.04 1.67 0.63 2qc5A1 ARG 208 HG3 -1.90 -0.01 -0.14 -0.04 1.67 -0.42 2qc5A1 ARG 208 HD2 -1.02 0.03 -0.13 -0.04 3.22 2.06 2qc5A1 ARG 208 HD3 -0.43 -0.01 -0.12 -0.04 3.22 2.62 2qc5A1 ILE 209 H -0.31 0.70 0.22 -0.55 8.25 8.31 2qc5A1 ILE 209 HA -0.18 0.39 0.81 -0.75 4.18 4.45 2qc5A1 ILE 209 HB 0.08 0.01 -0.22 -0.04 1.89 1.73 2qc5A1 ILE 209 HG12 -0.29 0.12 -0.23 -0.04 1.49 1.05 2qc5A1 ILE 209 HG13 -0.20 -0.01 -0.50 -0.04 1.21 0.45 2qc5A1 ILE 209 HG23 -0.14 -0.01 -0.10 -0.04 0.93 0.63 2qc5A1 ILE 209 HD13 -0.19 0.00 -0.13 -0.04 0.88 0.52 2qc5A1 THR 210 H -0.23 0.51 0.16 -0.55 8.28 8.18 2qc5A1 THR 210 HA -0.28 0.10 0.63 -0.75 4.39 4.09 2qc5A1 THR 210 HB -0.13 0.01 0.14 -0.04 4.32 4.30 2qc5A1 THR 210 HG23 -0.15 0.09 0.03 -0.04 1.22 1.15 2qc5A1 THR 211 H -0.19 0.23 0.16 -0.55 8.28 7.94 2qc5A1 THR 211 HA -0.33 0.15 0.38 -0.75 4.39 3.84 2qc5A1 THR 211 HB 0.18 0.02 0.10 -0.04 4.32 4.58 2qc5A1 THR 211 HG23 -0.22 0.01 0.09 -0.04 1.22 1.07 2qc5A1 THR 212 H -0.06 -0.05 -0.43 -0.55 8.28 7.19 2qc5A1 THR 212 HA 0.07 0.23 0.75 -0.75 4.39 4.68 2qc5A1 THR 212 HB 0.01 0.06 0.09 -0.04 4.32 4.44 2qc5A1 THR 212 HG23 0.01 0.00 -0.07 -0.04 1.22 1.13 2qc5A1 GLY 213 H -0.15 0.40 -0.35 -0.55 8.43 7.79 2qc5A1 GLY 213 HA2 -0.59 0.08 0.13 -0.51 4.01 3.12 2qc5A1 GLY 213 HA3 -0.53 0.17 0.39 -0.51 4.01 3.53 2qc5A1 GLU 214 H -0.14 -0.09 -0.09 -0.55 8.60 7.73 2qc5A1 GLU 214 HA -0.08 0.18 0.67 -0.75 4.29 4.31 2qc5A1 GLU 214 HB2 -0.10 -0.15 0.11 -0.04 2.09 1.91 2qc5A1 GLU 214 HB3 -0.08 0.10 -0.05 -0.04 1.99 1.92 2qc5A1 GLU 214 HG2 -0.05 0.08 -0.03 -0.04 2.34 2.30 2qc5A1 GLU 214 HG3 -0.05 0.01 -0.17 -0.04 2.34 2.09 2qc5A1 ILE 215 H -0.06 0.20 0.24 -0.55 8.25 8.08 2qc5A1 ILE 215 HA -0.09 0.36 1.01 -0.75 4.18 4.71 2qc5A1 ILE 215 HB -0.00 -0.02 0.13 -0.04 1.89 1.95 2qc5A1 ILE 215 HG12 0.03 -0.05 -0.13 -0.04 1.49 1.31 2qc5A1 ILE 215 HG13 -0.05 0.08 -0.08 -0.04 1.21 1.13 2qc5A1 ILE 215 HG23 0.09 -0.02 -0.12 -0.04 0.93 0.83 2qc5A1 ILE 215 HD13 0.05 -0.02 -0.06 -0.04 0.88 0.82 2qc5A1 SER 216 H -0.18 0.65 0.42 -0.55 8.46 8.80 2qc5A1 SER 216 HA -0.13 0.15 0.57 -0.75 4.49 4.33 2qc5A1 SER 216 HB2 -0.24 0.04 0.11 -0.04 3.95 3.83 2qc5A1 SER 216 HB3 -0.16 0.03 0.06 -0.04 3.93 3.82 2qc5A1 GLU 217 H -0.18 0.22 0.17 -0.55 8.60 8.26 2qc5A1 GLU 217 HA -0.10 0.31 0.98 -0.75 4.29 4.72 2qc5A1 GLU 217 HB2 -0.08 -0.02 -0.06 -0.04 2.09 1.90 2qc5A1 GLU 217 HB3 -0.06 0.03 -0.04 -0.04 1.99 1.87 2qc5A1 GLU 217 HG2 -0.08 0.02 -0.17 -0.04 2.34 2.07 2qc5A1 GLU 217 HG3 -0.06 -0.09 -0.54 -0.04 2.34 1.61 2qc5A1 TYR 218 H 0.09 0.58 0.27 -0.55 8.29 8.68 2qc5A1 TYR 218 HA -0.04 0.14 0.81 -0.75 4.56 4.72 2qc5A1 TYR 218 HB2 -0.06 -0.11 0.09 -0.04 3.06 2.94 2qc5A1 TYR 218 HB3 -0.02 0.06 -0.08 -0.04 2.98 2.91 2qc5A1 TYR 218 HD2 -0.03 0.07 -0.17 -0.04 7.15 6.97 2qc5A1 TYR 218 HE2 -0.03 0.06 -0.13 -0.04 6.85 6.70 2qc5A1 ASP 219 H 0.03 0.14 0.09 -0.55 8.40 8.11 2qc5A1 ASP 219 HA 0.01 0.16 0.65 -0.75 4.63 4.70 2qc5A1 ASP 219 HB2 0.02 -0.06 0.09 -0.04 2.71 2.71 2qc5A1 ASP 219 HB3 0.01 0.14 -0.04 -0.04 2.70 2.77 2qc5A1 ILE 220 H 0.01 0.60 0.29 -0.55 8.25 8.60 2qc5A1 ILE 220 HA 0.07 0.04 0.53 -0.75 4.18 4.07 2qc5A1 ILE 220 HB 0.03 0.12 -0.00 -0.04 1.89 2.00 2qc5A1 ILE 220 HG12 -0.05 -0.04 -0.19 -0.04 1.49 1.18 2qc5A1 ILE 220 HG13 -0.09 -0.03 -0.25 -0.04 1.21 0.81 2qc5A1 ILE 220 HG23 0.14 -0.02 -0.15 -0.04 0.93 0.85 2qc5A1 ILE 220 HD13 -0.12 -0.03 -0.33 -0.04 0.88 0.36 2qc5A1 PRO 221 HA 0.02 0.07 0.34 -0.51 4.44 4.35 2qc5A1 PRO 221 HB2 -0.00 -0.03 0.01 -0.04 2.28 2.22 2qc5A1 PRO 221 HB3 -0.00 0.01 0.05 -0.04 2.02 2.04 2qc5A1 PRO 221 HG2 -0.00 0.04 -0.00 -0.04 2.03 2.02 2qc5A1 PRO 221 HG3 0.02 0.06 0.08 -0.04 2.03 2.14 2qc5A1 PRO 221 HD2 0.07 0.01 0.08 -0.04 3.68 3.81 2qc5A1 PRO 221 HD3 0.07 0.20 0.22 -0.04 3.65 4.10 2qc5A1 THR 222 H 0.03 0.01 -0.22 -0.55 8.28 7.56 2qc5A1 THR 222 HA 0.01 0.16 0.55 -0.75 4.39 4.35 2qc5A1 THR 222 HB 0.03 -0.10 -0.01 -0.04 4.32 4.20 2qc5A1 THR 222 HG23 0.01 0.05 -0.18 -0.04 1.22 1.06 2qc5A1 PRO 223 HA 0.03 0.07 0.49 -0.51 4.44 4.52 2qc5A1 PRO 223 HB2 0.02 0.01 -0.07 -0.04 2.28 2.20 2qc5A1 PRO 223 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2qc5A1 PRO 223 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 2qc5A1 PRO 223 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 2qc5A1 PRO 223 HD2 0.01 0.03 0.18 -0.04 3.68 3.87 2qc5A1 PRO 223 HD3 0.01 0.31 0.33 -0.04 3.65 4.26 2qc5A1 ASN 224 H 0.04 0.17 0.17 -0.55 8.53 8.36 2qc5A1 ASN 224 HA 0.06 0.04 0.36 -0.75 4.76 4.47 2qc5A1 ASN 224 HB2 0.04 0.03 -0.53 -0.04 2.88 2.38 2qc5A1 ASN 224 HB3 0.06 0.03 0.19 -0.04 2.79 3.03 2qc5A1 ASN 224 HD21 0.04 0.01 0.02 -0.04 7.03 7.06 2qc5A1 ASN 224 HD22 0.04 -0.06 -0.02 -0.04 7.74 7.65 2qc5A1 ALA 225 H 0.07 0.18 -0.23 -0.55 8.40 7.87 2qc5A1 ALA 225 HA 0.08 0.10 0.16 -0.75 4.34 3.92 2qc5A1 ALA 225 HB3 0.10 0.02 -0.06 -0.04 1.41 1.44 2qc5A1 ARG 226 H 0.12 0.09 -0.31 -0.55 8.46 7.81 2qc5A1 ARG 226 HA 0.14 0.33 0.42 -0.75 4.34 4.48 2qc5A1 ARG 226 HB2 0.48 -0.20 0.18 -0.04 1.90 2.31 2qc5A1 ARG 226 HB3 0.26 0.03 0.13 -0.04 1.80 2.18 2qc5A1 ARG 226 HG2 0.20 0.10 -0.24 -0.04 1.67 1.69 2qc5A1 ARG 226 HG3 0.39 -0.01 -0.04 -0.04 1.67 1.97 2qc5A1 ARG 226 HD2 0.12 -0.04 -0.01 -0.04 3.22 3.25 2qc5A1 ARG 226 HD3 0.12 0.19 0.06 -0.04 3.22 3.54 2qc5A1 PRO 227 HA 0.25 0.26 0.71 -0.51 4.44 5.15 2qc5A1 PRO 227 HB2 0.02 -0.02 -0.14 -0.04 2.28 2.09 2qc5A1 PRO 227 HB3 0.10 -0.01 -0.05 -0.04 2.02 2.02 2qc5A1 PRO 227 HG2 0.02 -0.04 -0.28 -0.04 2.03 1.69 2qc5A1 PRO 227 HG3 -0.04 0.03 -0.09 -0.04 2.03 1.89 2qc5A1 PRO 227 HD2 0.08 0.26 0.24 -0.04 3.68 4.23 2qc5A1 PRO 227 HD3 0.10 0.01 -0.05 -0.04 3.65 3.67 2qc5A1 HIS 228 H 0.26 0.41 0.35 -0.55 8.41 8.89 2qc5A1 HIS 228 HA 0.07 0.16 1.00 -0.75 4.63 5.11 2qc5A1 HIS 228 HB2 0.15 0.07 0.06 -0.04 3.26 3.51 2qc5A1 HIS 228 HB3 0.15 0.06 0.27 -0.04 3.20 3.64 2qc5A1 HIS 228 HD2 0.15 0.04 -0.28 -0.04 6.97 6.83 2qc5A1 HIS 228 HE1 0.47 -0.00 -0.00 -0.04 7.75 8.17 2qc5A1 ALA 229 H 0.24 0.17 0.34 -0.55 8.40 8.60 2qc5A1 ALA 229 HA -0.23 0.12 1.12 -0.75 4.34 4.60 2qc5A1 ALA 229 HB3 0.19 0.07 0.13 -0.04 1.41 1.76 2qc5A1 ILE 230 H 0.06 0.31 0.26 -0.55 8.25 8.33 2qc5A1 ILE 230 HA 0.21 0.33 1.01 -0.75 4.18 4.98 2qc5A1 ILE 230 HB 0.09 -0.01 -0.49 -0.04 1.89 1.44 2qc5A1 ILE 230 HG12 0.10 -0.05 -0.33 -0.04 1.49 1.17 2qc5A1 ILE 230 HG13 0.15 0.19 -0.10 -0.04 1.21 1.41 2qc5A1 ILE 230 HG23 0.08 -0.02 -0.39 -0.04 0.93 0.55 2qc5A1 ILE 230 HD13 0.05 -0.02 -0.42 -0.04 0.88 0.44 2qc5A1 THR 231 H 0.17 0.66 0.31 -0.55 8.28 8.87 2qc5A1 THR 231 HA 0.12 0.07 0.71 -0.75 4.39 4.53 2qc5A1 THR 231 HB 0.19 0.13 -0.26 -0.04 4.32 4.33 2qc5A1 THR 231 HG23 0.22 -0.01 -0.34 -0.04 1.22 1.05 2qc5A1 ALA 232 H 0.04 0.14 0.17 -0.55 8.40 8.20 2qc5A1 ALA 232 HA -0.18 0.12 0.77 -0.75 4.34 4.29 2qc5A1 ALA 232 HB3 -0.08 0.02 0.17 -0.04 1.41 1.47 2qc5A1 GLY 233 H -0.24 0.60 -0.03 -0.55 8.43 8.21 2qc5A1 GLY 233 HA2 -1.79 0.17 0.71 -0.51 4.01 2.59 2qc5A1 GLY 233 HA3 -0.28 -0.08 0.22 -0.51 4.01 3.37 2qc5A1 LYS 234 H -0.16 0.09 0.08 -0.55 8.42 7.88 2qc5A1 LYS 234 HA 0.00 0.14 0.63 -0.75 4.32 4.34 2qc5A1 LYS 234 HB2 0.23 0.08 0.05 -0.04 1.87 2.19 2qc5A1 LYS 234 HB3 0.14 -0.03 0.13 -0.04 1.79 1.99 2qc5A1 LYS 234 HG2 0.09 0.01 -0.03 -0.04 1.46 1.50 2qc5A1 LYS 234 HG3 0.04 -0.04 -0.28 -0.04 1.46 1.14 2qc5A1 LYS 234 HD2 0.07 -0.07 0.08 -0.04 1.69 1.72 2qc5A1 LYS 234 HD3 0.12 0.06 0.03 -0.04 1.68 1.85 2qc5A1 LYS 234 HE2 0.07 0.03 -0.00 -0.04 2.99 3.05 2qc5A1 LYS 234 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.95 2qc5A1 ASN 235 H -0.00 0.14 0.16 -0.55 8.53 8.29 2qc5A1 ASN 235 HA -0.02 0.07 0.35 -0.75 4.76 4.41 2qc5A1 ASN 235 HB2 -0.03 0.07 0.06 -0.04 2.88 2.94 2qc5A1 ASN 235 HB3 -0.02 -0.01 0.20 -0.04 2.79 2.92 2qc5A1 ASN 235 HD21 0.02 0.04 -0.03 -0.04 7.03 7.02 2qc5A1 ASN 235 HD22 0.01 -0.00 -0.07 -0.04 7.74 7.63 2qc5A1 SER 236 H -0.06 0.11 0.17 -0.55 8.46 8.13 2qc5A1 SER 236 HA -0.11 0.01 0.41 -0.75 4.49 4.05 2qc5A1 SER 236 HB2 -0.07 -0.01 0.08 -0.04 3.95 3.91 2qc5A1 SER 236 HB3 -0.06 0.04 0.09 -0.04 3.93 3.96 2qc5A1 GLU 237 H -0.18 0.39 -0.46 -0.55 8.60 7.80 2qc5A1 GLU 237 HA -0.37 0.31 0.28 -0.75 4.29 3.76 2qc5A1 GLU 237 HB2 -0.21 -0.11 0.03 -0.04 2.09 1.76 2qc5A1 GLU 237 HB3 -0.46 0.01 0.02 -0.04 1.99 1.52 2qc5A1 GLU 237 HG2 -0.20 -0.05 -0.01 -0.04 2.34 2.03 2qc5A1 GLU 237 HG3 -0.12 0.11 0.09 -0.04 2.34 2.37 2qc5A1 ILE 238 H -0.57 0.41 0.30 -0.55 8.25 7.85 2qc5A1 ILE 238 HA -0.33 0.17 0.91 -0.75 4.18 4.18 2qc5A1 ILE 238 HB -0.65 -0.07 0.05 -0.04 1.89 1.17 2qc5A1 ILE 238 HG12 -1.10 0.18 -0.49 -0.04 1.49 0.04 2qc5A1 ILE 238 HG13 -2.62 -0.02 -0.15 -0.04 1.21 -1.62 2qc5A1 ILE 238 HG23 -0.21 0.00 -0.25 -0.04 0.93 0.42 2qc5A1 ILE 238 HD13 -0.92 -0.03 -0.10 -0.04 0.88 -0.21 2qc5A1 TRP 239 H 0.13 0.78 0.30 -0.55 7.97 8.63 2qc5A1 TRP 239 HA -0.10 0.30 1.03 -0.75 4.62 5.10 2qc5A1 TRP 239 HB2 0.00 -0.01 -0.04 -0.04 3.23 3.15 2qc5A1 TRP 239 HB3 -0.02 0.04 -0.05 -0.04 3.23 3.16 2qc5A1 TRP 239 HD1 -0.30 0.04 -0.36 -0.04 7.22 6.56 2qc5A1 TRP 239 HE1 -0.20 -0.11 -0.08 -0.04 10.20 9.77 2qc5A1 TRP 239 HE3 -0.11 0.12 -0.09 -0.04 7.59 7.47 2qc5A1 TRP 239 HZ2 0.03 -0.02 -0.07 -0.04 7.44 7.33 2qc5A1 TRP 239 HZ3 -0.28 -0.01 -0.20 -0.04 7.13 6.60 2qc5A1 TRP 239 HH2 -0.18 -0.00 -0.14 -0.04 7.19 6.83 2qc5A1 PHE 240 H -0.15 0.62 0.29 -0.55 8.34 8.55 2qc5A1 PHE 240 HA 0.11 0.21 0.85 -0.75 4.62 5.04 2qc5A1 PHE 240 HB2 0.04 0.11 0.08 -0.04 3.15 3.34 2qc5A1 PHE 240 HB3 0.02 -0.02 -0.22 -0.04 3.06 2.80 2qc5A1 PHE 240 HD2 -0.03 0.07 -0.45 -0.04 7.28 6.83 2qc5A1 PHE 240 HE2 -0.08 0.01 -0.28 -0.04 7.38 6.99 2qc5A1 PHE 240 HZ -0.06 0.02 -0.17 -0.04 7.32 7.07 2qc5A1 THR 241 H 0.25 0.41 0.31 -0.55 8.28 8.71 2qc5A1 THR 241 HA -0.03 0.17 0.95 -0.75 4.39 4.73 2qc5A1 THR 241 HB 0.10 0.13 -0.13 -0.04 4.32 4.37 2qc5A1 THR 241 HG23 0.07 0.00 -0.24 -0.04 1.22 1.00 2qc5A1 GLU 242 H 0.00 0.73 0.23 -0.55 8.60 9.01 2qc5A1 GLU 242 HA 0.22 0.11 0.63 -0.75 4.29 4.49 2qc5A1 GLU 242 HB2 0.02 -0.11 0.14 -0.04 2.09 2.10 2qc5A1 GLU 242 HB3 0.10 0.07 0.05 -0.04 1.99 2.17 2qc5A1 GLU 242 HG2 0.34 0.03 -0.23 -0.04 2.34 2.43 2qc5A1 GLU 242 HG3 0.05 -0.04 -0.36 -0.04 2.34 1.96 2qc5A1 TRP 243 H 0.34 0.41 0.12 -0.55 7.97 8.29 2qc5A1 TRP 243 HA -0.08 0.00 0.42 -0.75 4.62 4.20 2qc5A1 TRP 243 HB2 -0.11 0.13 0.15 -0.04 3.23 3.36 2qc5A1 TRP 243 HB3 0.03 0.15 0.21 -0.04 3.23 3.58 2qc5A1 TRP 243 HD1 -0.92 0.20 -0.35 -0.04 7.22 6.11 2qc5A1 TRP 243 HE1 -0.02 0.02 -0.01 -0.04 10.20 10.15 2qc5A1 TRP 243 HE3 0.04 0.04 -0.18 -0.04 7.59 7.45 2qc5A1 TRP 243 HZ2 0.09 -0.02 -0.02 -0.04 7.44 7.46 2qc5A1 TRP 243 HZ3 0.05 -0.00 -0.05 -0.04 7.13 7.09 2qc5A1 TRP 243 HH2 0.06 -0.03 -0.02 -0.04 7.19 7.16 2qc5A1 GLY 244 H 0.31 0.47 -0.02 -0.55 8.43 8.64 2qc5A1 GLY 244 HA2 -0.18 0.02 0.40 -0.51 4.01 3.75 2qc5A1 GLY 244 HA3 0.18 0.11 0.13 -0.51 4.01 3.92 2qc5A1 ALA 245 H 0.02 0.20 -0.23 -0.55 8.40 7.84 2qc5A1 ALA 245 HA -0.04 0.24 0.81 -0.75 4.34 4.59 2qc5A1 ALA 245 HB3 0.00 -0.01 -0.04 -0.04 1.41 1.32 2qc5A1 ASN 246 H -0.14 0.29 -0.23 -0.55 8.53 7.91 2qc5A1 ASN 246 HA -0.13 -0.01 0.33 -0.75 4.76 4.20 2qc5A1 ASN 246 HB2 -0.08 0.20 0.04 -0.04 2.88 2.99 2qc5A1 ASN 246 HB3 -0.08 -0.06 0.19 -0.04 2.79 2.81 2qc5A1 ASN 246 HD21 -0.15 -0.06 0.02 -0.04 7.03 6.80 2qc5A1 ASN 246 HD22 -0.09 0.10 -0.02 -0.04 7.74 7.68 2qc5A1 GLN 247 H -0.07 0.36 0.06 -0.55 8.47 8.27 2qc5A1 GLN 247 HA -0.09 0.27 1.00 -0.75 4.36 4.78 2qc5A1 GLN 247 HB2 -0.04 -0.09 -0.14 -0.04 2.15 1.84 2qc5A1 GLN 247 HB3 -0.09 -0.04 -0.12 -0.04 2.02 1.73 2qc5A1 GLN 247 HG2 -0.05 -0.01 -0.22 -0.04 2.40 2.08 2qc5A1 GLN 247 HG3 -0.05 0.31 -0.46 -0.04 2.39 2.15 2qc5A1 GLN 247 HE21 -0.03 -0.04 -0.11 -0.04 6.97 6.75 2qc5A1 GLN 247 HE22 -0.02 -0.04 -0.15 -0.04 7.69 7.43 2qc5A1 ILE 248 H -0.11 0.51 0.29 -0.55 8.25 8.40 2qc5A1 ILE 248 HA -0.22 0.21 0.98 -0.75 4.18 4.40 2qc5A1 ILE 248 HB -0.05 -0.07 0.09 -0.04 1.89 1.82 2qc5A1 ILE 248 HG12 -0.46 -0.02 -0.16 -0.04 1.49 0.81 2qc5A1 ILE 248 HG13 -0.69 -0.01 -0.14 -0.04 1.21 0.33 2qc5A1 ILE 248 HG23 0.09 0.03 -0.13 -0.04 0.93 0.87 2qc5A1 ILE 248 HD13 -0.98 0.03 -0.18 -0.04 0.88 -0.30 2qc5A1 GLY 249 H -0.65 0.74 0.26 -0.55 8.43 8.24 2qc5A1 GLY 249 HA2 -0.46 0.27 0.97 -0.51 4.01 4.28 2qc5A1 GLY 249 HA3 -1.83 -0.03 0.25 -0.51 4.01 1.89 2qc5A1 ARG 250 H -0.35 0.46 0.28 -0.55 8.46 8.31 2qc5A1 ARG 250 HA -0.67 0.34 0.95 -0.75 4.34 4.21 2qc5A1 ARG 250 HB2 -1.03 0.04 -0.24 -0.04 1.90 0.63 2qc5A1 ARG 250 HB3 -0.40 -0.07 0.04 -0.04 1.80 1.33 2qc5A1 ARG 250 HG2 -0.72 -0.03 -0.47 -0.04 1.67 0.41 2qc5A1 ARG 250 HG3 -2.08 0.02 -0.11 -0.04 1.67 -0.54 2qc5A1 ARG 250 HD2 -0.60 0.04 -0.13 -0.04 3.22 2.48 2qc5A1 ARG 250 HD3 -0.26 -0.07 -0.12 -0.04 3.22 2.73 2qc5A1 ILE 251 H -0.40 0.61 0.27 -0.55 8.25 8.18 2qc5A1 ILE 251 HA -0.21 0.26 0.95 -0.75 4.18 4.42 2qc5A1 ILE 251 HB -0.48 -0.04 0.11 -0.04 1.89 1.45 2qc5A1 ILE 251 HG12 -0.16 0.00 -0.22 -0.04 1.49 1.08 2qc5A1 ILE 251 HG13 -0.14 -0.02 -0.13 -0.04 1.21 0.88 2qc5A1 ILE 251 HG23 -0.29 0.04 -0.23 -0.04 0.93 0.41 2qc5A1 ILE 251 HD13 -0.64 0.01 -0.16 -0.04 0.88 0.05 2qc5A1 THR 252 H -0.17 0.55 0.18 -0.55 8.28 8.29 2qc5A1 THR 252 HA -0.22 0.11 0.44 -0.75 4.39 3.97 2qc5A1 THR 252 HB -0.09 -0.10 0.14 -0.04 4.32 4.24 2qc5A1 THR 252 HG23 -0.15 0.05 -0.05 -0.04 1.22 1.02 2qc5A1 ASN 253 H -0.08 0.17 0.13 -0.55 8.53 8.21 2qc5A1 ASN 253 HA -0.06 0.13 0.41 -0.75 4.76 4.48 2qc5A1 ASN 253 HB2 -0.04 -0.00 0.14 -0.04 2.88 2.93 2qc5A1 ASN 253 HB3 -0.03 0.01 0.08 -0.04 2.79 2.81 2qc5A1 ASN 253 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.97 2qc5A1 ASN 253 HD22 -0.01 0.00 -0.10 -0.04 7.74 7.59 2qc5A1 ASP 254 H -0.03 0.04 -0.20 -0.55 8.40 7.65 2qc5A1 ASP 254 HA 0.00 0.18 0.55 -0.75 4.63 4.62 2qc5A1 ASP 254 HB2 -0.01 -0.04 -0.00 -0.04 2.71 2.62 2qc5A1 ASP 254 HB3 -0.00 0.06 0.13 -0.04 2.70 2.85 2qc5A1 ASN 255 H -0.01 0.35 -0.73 -0.55 8.53 7.60 2qc5A1 ASN 255 HA 0.08 0.10 0.16 -0.75 4.76 4.35 2qc5A1 ASN 255 HB2 0.07 0.00 -0.44 -0.04 2.88 2.48 2qc5A1 ASN 255 HB3 0.08 0.12 -0.04 -0.04 2.79 2.90 2qc5A1 ASN 255 HD21 0.07 -0.02 -0.01 -0.04 7.03 7.02 2qc5A1 ASN 255 HD22 0.05 0.01 0.01 -0.04 7.74 7.77 2qc5A1 THR 256 H -0.00 -0.07 -0.34 -0.55 8.28 7.31 2qc5A1 THR 256 HA 0.07 0.24 0.88 -0.75 4.39 4.82 2qc5A1 THR 256 HB 0.00 0.04 0.07 -0.04 4.32 4.39 2qc5A1 THR 256 HG23 0.01 0.06 -0.13 -0.04 1.22 1.12 2qc5A1 ILE 257 H 0.01 0.19 0.15 -0.55 8.25 8.06 2qc5A1 ILE 257 HA -0.08 0.30 0.93 -0.75 4.18 4.57 2qc5A1 ILE 257 HB 0.04 0.03 0.12 -0.04 1.89 2.03 2qc5A1 ILE 257 HG12 -0.02 -0.00 -0.21 -0.04 1.49 1.21 2qc5A1 ILE 257 HG13 0.06 -0.03 -0.15 -0.04 1.21 1.05 2qc5A1 ILE 257 HG23 0.09 -0.04 -0.20 -0.04 0.93 0.74 2qc5A1 ILE 257 HD13 0.06 0.05 -0.20 -0.04 0.88 0.74 2qc5A1 GLN 258 H -0.19 0.73 0.42 -0.55 8.47 8.88 2qc5A1 GLN 258 HA -0.19 0.13 0.86 -0.75 4.36 4.40 2qc5A1 GLN 258 HB2 -0.30 0.00 0.08 -0.04 2.15 1.90 2qc5A1 GLN 258 HB3 -0.49 0.02 -0.00 -0.04 2.02 1.51 2qc5A1 GLN 258 HG2 -0.14 -0.01 -0.18 -0.04 2.40 2.03 2qc5A1 GLN 258 HG3 -0.12 -0.02 -0.03 -0.04 2.39 2.18 2qc5A1 GLN 258 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 2qc5A1 GLN 258 HE22 -0.05 -0.03 -0.08 -0.04 7.69 7.49 2qc5A1 GLU 259 H -0.29 0.19 0.15 -0.55 8.60 8.11 2qc5A1 GLU 259 HA -0.27 0.31 1.01 -0.75 4.29 4.59 2qc5A1 GLU 259 HB2 -0.13 -0.02 0.01 -0.04 2.09 1.90 2qc5A1 GLU 259 HB3 -0.12 0.04 -0.09 -0.04 1.99 1.78 2qc5A1 GLU 259 HG2 -0.09 0.02 -0.15 -0.04 2.34 2.09 2qc5A1 GLU 259 HG3 -0.09 -0.06 -0.41 -0.04 2.34 1.74 2qc5A1 TYR 260 H -0.08 0.71 0.28 -0.55 8.29 8.65 2qc5A1 TYR 260 HA -0.26 0.13 0.91 -0.75 4.56 4.59 2qc5A1 TYR 260 HB2 -0.29 -0.06 0.09 -0.04 3.06 2.77 2qc5A1 TYR 260 HB3 -0.73 0.04 -0.06 -0.04 2.98 2.20 2qc5A1 TYR 260 HD2 -1.00 0.09 -0.16 -0.04 7.15 6.04 2qc5A1 TYR 260 HE2 -0.10 0.05 -0.23 -0.04 6.85 6.53 2qc5A1 GLN 261 H 0.04 0.15 0.11 -0.55 8.47 8.23 2qc5A1 GLN 261 HA -0.01 0.18 0.73 -0.75 4.36 4.50 2qc5A1 GLN 261 HB2 -0.01 -0.04 0.04 -0.04 2.15 2.11 2qc5A1 GLN 261 HB3 0.06 -0.06 0.14 -0.04 2.02 2.12 2qc5A1 GLN 261 HG2 0.00 -0.09 -0.02 -0.04 2.40 2.26 2qc5A1 GLN 261 HG3 0.02 0.18 -0.24 -0.04 2.39 2.31 2qc5A1 GLN 261 HE21 -0.04 0.09 0.14 -0.04 6.97 7.12 2qc5A1 GLN 261 HE22 -0.01 0.37 0.15 -0.04 7.69 8.15 2qc5A1 LEU 262 H -0.02 0.61 0.39 -0.55 8.37 8.80 2qc5A1 LEU 262 HA 0.09 0.01 0.52 -0.75 4.35 4.22 2qc5A1 LEU 262 HB2 -0.02 0.17 0.06 -0.04 1.64 1.80 2qc5A1 LEU 262 HB3 0.04 -0.18 0.04 -0.04 1.64 1.50 2qc5A1 LEU 262 HG -0.11 0.07 -0.13 -0.04 1.64 1.43 2qc5A1 LEU 262 HD13 -0.16 -0.02 -0.23 -0.04 0.93 0.47 2qc5A1 LEU 262 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.63 2qc5A1 GLN 263 H 0.06 0.01 0.15 -0.55 8.47 8.15 2qc5A1 GLN 263 HA 0.02 0.21 0.64 -0.75 4.36 4.47 2qc5A1 GLN 263 HB2 0.04 -0.06 0.08 -0.04 2.15 2.17 2qc5A1 GLN 263 HB3 0.02 -0.01 -0.01 -0.04 2.02 1.99 2qc5A1 GLN 263 HG2 0.05 0.09 -0.12 -0.04 2.40 2.38 2qc5A1 GLN 263 HG3 0.07 0.00 -0.00 -0.04 2.39 2.42 2qc5A1 GLN 263 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 2qc5A1 GLN 263 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 2qc5A1 THR 264 H 0.04 -0.06 0.01 -0.55 8.28 7.72 2qc5A1 THR 264 HA 0.01 0.00 0.30 -0.75 4.39 3.95 2qc5A1 THR 264 HB 0.03 -0.05 -0.01 -0.04 4.32 4.25 2qc5A1 THR 264 HG23 0.02 0.08 -0.14 -0.04 1.22 1.14 2qc5A1 GLU 265 H -0.00 0.06 0.17 -0.55 8.60 8.28 2qc5A1 GLU 265 HA -0.02 0.10 0.53 -0.75 4.29 4.14 2qc5A1 GLU 265 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 2qc5A1 GLU 265 HB3 -0.01 0.01 0.06 -0.04 1.99 2.00 2qc5A1 GLU 265 HG2 -0.01 0.07 0.07 -0.04 2.34 2.43 2qc5A1 GLU 265 HG3 -0.00 -0.01 0.11 -0.04 2.34 2.40 2qc5A1 ASN 266 H -0.06 0.15 0.14 -0.55 8.53 8.22 2qc5A1 ASN 266 HA -0.12 0.04 0.31 -0.75 4.76 4.23 2qc5A1 ASN 266 HB2 -0.02 0.11 -0.07 -0.04 2.88 2.86 2qc5A1 ASN 266 HB3 -0.05 0.02 0.13 -0.04 2.79 2.86 2qc5A1 ASN 266 HD21 -0.03 0.00 0.01 -0.04 7.03 6.97 2qc5A1 ASN 266 HD22 -0.08 0.04 0.06 -0.04 7.74 7.73 2qc5A1 ALA 267 H -0.08 0.22 -0.26 -0.55 8.40 7.73 2qc5A1 ALA 267 HA -0.00 -0.04 0.14 -0.75 4.34 3.69 2qc5A1 ALA 267 HB3 -0.03 0.01 -0.01 -0.04 1.41 1.34 2qc5A1 GLU 268 H -0.26 0.04 -0.10 -0.55 8.60 7.74 2qc5A1 GLU 268 HA -0.74 0.26 0.41 -0.75 4.29 3.47 2qc5A1 GLU 268 HB2 -0.11 0.08 -0.16 -0.04 2.09 1.86 2qc5A1 GLU 268 HB3 -0.46 -0.01 0.12 -0.04 1.99 1.59 2qc5A1 GLU 268 HG2 -1.12 0.13 0.02 -0.04 2.34 1.34 2qc5A1 GLU 268 HG3 -0.37 -0.19 -0.29 -0.04 2.34 1.44 2qc5A1 PRO 269 HA 0.09 0.30 0.39 -0.51 4.44 4.71 2qc5A1 PRO 269 HB2 0.00 0.02 -0.15 -0.04 2.28 2.11 2qc5A1 PRO 269 HB3 -0.03 -0.04 -0.15 -0.04 2.02 1.77 2qc5A1 PRO 269 HG2 -0.02 -0.09 -0.25 -0.04 2.03 1.64 2qc5A1 PRO 269 HG3 -0.14 0.02 -0.14 -0.04 2.03 1.74 2qc5A1 PRO 269 HD2 -0.18 0.17 0.20 -0.04 3.68 3.82 2qc5A1 PRO 269 HD3 -0.12 -0.05 -0.09 -0.04 3.65 3.34 2qc5A1 HIS 270 H 0.17 0.60 0.28 -0.55 8.41 8.92 2qc5A1 HIS 270 HA -0.16 0.09 0.96 -0.75 4.63 4.77 2qc5A1 HIS 270 HB2 -0.13 0.13 0.34 -0.04 3.26 3.56 2qc5A1 HIS 270 HB3 -0.62 -0.07 0.21 -0.04 3.20 2.68 2qc5A1 HIS 270 HD2 0.21 0.16 0.03 -0.04 6.97 7.33 2qc5A1 HIS 270 HE1 -0.29 -0.06 -0.01 -0.04 7.75 7.35 2qc5A1 GLY 271 H 0.07 0.52 0.36 -0.55 8.43 8.83 2qc5A1 GLY 271 HA2 0.25 -0.02 0.49 -0.51 4.01 4.22 2qc5A1 GLY 271 HA3 0.17 0.01 0.54 -0.51 4.01 4.22 2qc5A1 ILE 272 H 0.23 0.23 0.30 -0.55 8.25 8.46 2qc5A1 ILE 272 HA 0.27 0.32 0.89 -0.75 4.18 4.91 2qc5A1 ILE 272 HB 0.22 0.04 -0.25 -0.04 1.89 1.86 2qc5A1 ILE 272 HG12 0.20 -0.03 -0.24 -0.04 1.49 1.38 2qc5A1 ILE 272 HG13 0.27 0.18 -0.04 -0.04 1.21 1.58 2qc5A1 ILE 272 HG23 0.21 -0.02 -0.32 -0.04 0.93 0.75 2qc5A1 ILE 272 HD13 0.17 -0.02 -0.37 -0.04 0.88 0.61 2qc5A1 THR 273 H 0.24 0.71 0.30 -0.55 8.28 8.99 2qc5A1 THR 273 HA 0.21 0.13 0.62 -0.75 4.39 4.59 2qc5A1 THR 273 HB 0.17 0.21 -0.32 -0.04 4.32 4.34 2qc5A1 THR 273 HG23 0.11 -0.01 -0.41 -0.04 1.22 0.86 2qc5A1 PHE 274 H 0.27 0.20 0.16 -0.55 8.34 8.42 2qc5A1 PHE 274 HA -0.01 0.24 0.97 -0.75 4.62 5.07 2qc5A1 PHE 274 HB2 0.04 0.02 -0.00 -0.04 3.15 3.16 2qc5A1 PHE 274 HB3 0.06 -0.01 0.19 -0.04 3.06 3.25 2qc5A1 PHE 274 HD2 -0.19 -0.02 -0.13 -0.04 7.28 6.90 2qc5A1 PHE 274 HE2 -0.05 0.01 -0.14 -0.04 7.38 7.17 2qc5A1 PHE 274 HZ 0.08 -0.03 -0.02 -0.04 7.32 7.31 2qc5A1 GLY 275 H -0.16 0.76 0.23 -0.55 8.43 8.72 2qc5A1 GLY 275 HA2 -0.01 0.07 0.48 -0.51 4.01 4.05 2qc5A1 GLY 275 HA3 0.05 -0.02 0.31 -0.51 4.01 3.84 2qc5A1 LYS 276 H -0.02 0.18 0.16 -0.55 8.42 8.19 2qc5A1 LYS 276 HA 0.01 0.13 0.43 -0.75 4.32 4.13 2qc5A1 LYS 276 HB2 0.02 0.04 0.07 -0.04 1.87 1.95 2qc5A1 LYS 276 HB3 0.02 0.04 0.16 -0.04 1.79 1.97 2qc5A1 LYS 276 HG2 -0.00 -0.05 0.17 -0.04 1.46 1.53 2qc5A1 LYS 276 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 2qc5A1 LYS 276 HD2 0.02 0.06 0.04 -0.04 1.69 1.76 2qc5A1 LYS 276 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 2qc5A1 LYS 276 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.92 2qc5A1 LYS 276 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 2qc5A1 ASP 277 H -0.05 0.03 -0.23 -0.55 8.40 7.60 2qc5A1 ASP 277 HA -0.03 0.22 0.65 -0.75 4.63 4.72 2qc5A1 ASP 277 HB2 -0.02 0.05 0.14 -0.04 2.71 2.85 2qc5A1 ASP 277 HB3 -0.00 -0.00 0.05 -0.04 2.70 2.70 2qc5A1 GLY 278 H -0.38 0.57 -0.50 -0.55 8.43 7.58 2qc5A1 GLY 278 HA2 -0.90 0.05 0.23 -0.51 4.01 2.88 2qc5A1 GLY 278 HA3 -0.15 0.09 0.49 -0.51 4.01 3.92 2qc5A1 SER 279 H -0.28 -0.08 -0.31 -0.55 8.46 7.24 2qc5A1 SER 279 HA -0.41 0.21 0.70 -0.75 4.49 4.24 2qc5A1 SER 279 HB2 0.00 -0.14 0.00 -0.04 3.95 3.78 2qc5A1 SER 279 HB3 -0.75 0.06 -0.07 -0.04 3.93 3.14 2qc5A1 VAL 280 H -0.53 0.70 0.35 -0.55 8.24 8.22 2qc5A1 VAL 280 HA -0.22 0.22 1.01 -0.75 4.13 4.39 2qc5A1 VAL 280 HB -0.56 -0.05 0.20 -0.04 2.12 1.66 2qc5A1 VAL 280 HG13 -0.25 0.00 -0.17 -0.04 0.97 0.51 2qc5A1 VAL 280 HG23 -1.65 0.02 -0.09 -0.04 0.95 -0.81 2qc5A1 TRP 281 H 0.21 0.71 0.30 -0.55 7.97 8.64 2qc5A1 TRP 281 HA -0.41 0.30 1.04 -0.75 4.62 4.80 2qc5A1 TRP 281 HB2 -0.08 -0.06 -0.04 -0.04 3.23 3.01 2qc5A1 TRP 281 HB3 -0.19 0.04 -0.06 -0.04 3.23 2.98 2qc5A1 TRP 281 HD1 -0.18 0.03 -0.23 -0.04 7.22 6.81 2qc5A1 TRP 281 HE1 -0.18 -0.09 -0.10 -0.04 10.20 9.78 2qc5A1 TRP 281 HE3 -0.32 0.07 -0.13 -0.04 7.59 7.17 2qc5A1 TRP 281 HZ2 -0.18 -0.01 -0.10 -0.04 7.44 7.10 2qc5A1 TRP 281 HZ3 -0.97 -0.00 -0.20 -0.04 7.13 5.92 2qc5A1 TRP 281 HH2 -0.61 0.02 -0.14 -0.04 7.19 6.42 2qc5A1 PHE 282 H -0.50 0.61 0.30 -0.55 8.34 8.20 2qc5A1 PHE 282 HA 0.12 0.23 0.73 -0.75 4.62 4.95 2qc5A1 PHE 282 HB2 0.07 0.04 -0.12 -0.04 3.15 3.10 2qc5A1 PHE 282 HB3 0.07 0.03 -0.08 -0.04 3.06 3.03 2qc5A1 PHE 282 HD2 -0.02 0.01 -0.46 -0.04 7.28 6.77 2qc5A1 PHE 282 HE2 -0.11 -0.01 -0.19 -0.04 7.38 7.03 2qc5A1 PHE 282 HZ -0.08 0.01 -0.28 -0.04 7.32 6.93 2qc5A1 ALA 283 H 0.23 0.50 0.12 -0.55 8.40 8.70 2qc5A1 ALA 283 HA 0.05 0.07 0.79 -0.75 4.34 4.50 2qc5A1 ALA 283 HB3 0.15 -0.01 -0.13 -0.04 1.41 1.38 2qc5A1 LEU 284 H 0.10 0.40 0.31 -0.55 8.37 8.63 2qc5A1 LEU 284 HA 0.15 0.23 0.69 -0.75 4.35 4.66 2qc5A1 LEU 284 HB2 0.09 -0.07 0.02 -0.04 1.64 1.64 2qc5A1 LEU 284 HB3 0.09 0.04 0.16 -0.04 1.64 1.89 2qc5A1 LEU 284 HG 0.25 -0.03 -0.17 -0.04 1.64 1.65 2qc5A1 LEU 284 HD13 0.15 -0.03 -0.15 -0.04 0.93 0.86 2qc5A1 LEU 284 HD23 0.23 -0.01 -0.24 -0.04 0.89 0.83 2qc5A1 LYS 285 H 0.09 0.62 0.26 -0.55 8.42 8.83 2qc5A1 LYS 285 HA 0.22 0.09 0.39 -0.75 4.32 4.28 2qc5A1 LYS 285 HB2 0.07 0.27 0.13 -0.04 1.87 2.29 2qc5A1 LYS 285 HB3 0.07 -0.09 0.09 -0.04 1.79 1.82 2qc5A1 LYS 285 HG2 0.13 -0.10 -0.01 -0.04 1.46 1.44 2qc5A1 LYS 285 HG3 0.21 -0.01 0.08 -0.04 1.46 1.70 2qc5A1 LYS 285 HD2 0.04 0.14 0.05 -0.04 1.69 1.88 2qc5A1 LYS 285 HD3 0.06 -0.06 0.00 -0.04 1.68 1.64 2qc5A1 LYS 285 HE2 0.12 -0.05 0.00 -0.04 2.99 3.02 2qc5A1 LYS 285 HE3 0.18 0.01 0.02 -0.04 2.99 3.16 2qc5A1 CYS 286 H 0.08 -0.01 -0.17 -0.55 8.50 7.85 2qc5A1 CYS 286 HA 0.08 0.08 0.89 -0.75 4.58 4.88 2qc5A1 CYS 286 HB2 0.05 0.26 0.23 -0.04 2.97 3.47 2qc5A1 CYS 286 HB3 0.06 -0.00 -0.07 -0.04 2.97 2.91 2qc5A1 LYS 287 H 0.06 0.21 -0.08 -0.55 8.42 8.05 2qc5A1 LYS 287 HA 0.02 0.13 0.65 -0.75 4.32 4.36 2qc5A1 LYS 287 HB2 0.04 0.15 -0.01 -0.04 1.87 2.01 2qc5A1 LYS 287 HB3 0.03 0.05 -0.24 -0.04 1.79 1.59 2qc5A1 LYS 287 HG2 0.04 -0.11 -0.17 -0.04 1.46 1.19 2qc5A1 LYS 287 HG3 0.04 0.03 -0.38 -0.04 1.46 1.11 2qc5A1 LYS 287 HD2 0.02 -0.04 -0.14 -0.04 1.69 1.50 2qc5A1 LYS 287 HD3 0.01 -0.01 -0.20 -0.04 1.68 1.44 2qc5A1 LYS 287 HE2 0.02 0.04 -0.16 -0.04 2.99 2.85 2qc5A1 LYS 287 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.87 2qc5A1 ILE 288 H 0.01 0.60 0.26 -0.55 8.25 8.57 2qc5A1 ILE 288 HA -0.09 0.19 1.05 -0.75 4.18 4.58 2qc5A1 ILE 288 HB -0.01 -0.01 0.12 -0.04 1.89 1.95 2qc5A1 ILE 288 HG12 -0.50 -0.01 -0.12 -0.04 1.49 0.81 2qc5A1 ILE 288 HG13 -1.02 -0.01 -0.12 -0.04 1.21 0.02 2qc5A1 ILE 288 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 2qc5A1 ILE 288 HD13 -0.72 0.03 -0.17 -0.04 0.88 -0.02 2qc5A1 GLY 289 H -0.23 0.66 0.35 -0.55 8.43 8.66 2qc5A1 GLY 289 HA2 -0.16 0.24 1.11 -0.51 4.01 4.69 2qc5A1 GLY 289 HA3 -0.43 -0.03 0.31 -0.51 4.01 3.35 2qc5A1 LYS 290 H -0.35 0.66 0.40 -0.55 8.42 8.57 2qc5A1 LYS 290 HA -0.91 0.31 0.96 -0.75 4.32 3.91 2qc5A1 LYS 290 HB2 -0.99 -0.00 -0.24 -0.04 1.87 0.60 2qc5A1 LYS 290 HB3 -0.41 -0.07 0.04 -0.04 1.79 1.31 2qc5A1 LYS 290 HG2 -0.73 0.00 -0.29 -0.04 1.46 0.40 2qc5A1 LYS 290 HG3 -1.79 -0.01 -0.12 -0.04 1.46 -0.50 2qc5A1 LYS 290 HD2 -1.44 0.01 -0.15 -0.04 1.69 0.06 2qc5A1 LYS 290 HD3 -0.34 -0.01 -0.15 -0.04 1.68 1.14 2qc5A1 LYS 290 HE2 -0.43 0.01 -0.15 -0.04 2.99 2.38 2qc5A1 LYS 290 HE3 -0.65 -0.06 -0.12 -0.04 2.99 2.11 2qc5A1 LEU 291 H -0.43 0.74 0.37 -0.55 8.37 8.50 2qc5A1 LEU 291 HA -0.19 0.24 1.07 -0.75 4.35 4.71 2qc5A1 LEU 291 HB2 0.07 -0.03 -0.07 -0.04 1.64 1.58 2qc5A1 LEU 291 HB3 -0.18 -0.01 0.12 -0.04 1.64 1.52 2qc5A1 LEU 291 HG -0.41 -0.03 -0.21 -0.04 1.64 0.95 2qc5A1 LEU 291 HD13 -0.08 0.02 -0.04 -0.04 0.93 0.78 2qc5A1 LEU 291 HD23 -0.55 -0.01 -0.13 -0.04 0.89 0.16 2qc5A1 ASN 292 H -0.46 0.66 0.36 -0.55 8.53 8.55 2qc5A1 ASN 292 HA -0.37 0.14 0.96 -0.75 4.76 4.74 2qc5A1 ASN 292 HB2 -1.76 -0.00 -0.06 -0.04 2.88 1.02 2qc5A1 ASN 292 HB3 -0.45 0.05 0.03 -0.04 2.79 2.38 2qc5A1 ASN 292 HD21 -0.40 -0.05 -0.25 -0.04 7.03 6.29 2qc5A1 ASN 292 HD22 -0.95 0.29 -0.07 -0.04 7.74 6.98 2qc5A1 LEU 293 H -0.11 0.18 0.19 -0.55 8.37 8.08 2qc5A1 LEU 293 HA 0.07 0.32 1.05 -0.75 4.35 5.04 2qc5A1 LEU 293 HB2 0.09 -0.04 0.10 -0.04 1.64 1.75 2qc5A1 LEU 293 HB3 0.12 0.06 0.10 -0.04 1.64 1.88 2qc5A1 LEU 293 HG 0.08 -0.05 -0.12 -0.04 1.64 1.51 2qc5A1 LEU 293 HD13 0.38 -0.01 -0.03 -0.04 0.93 1.23 2qc5A1 LEU 293 HD23 0.14 0.02 -0.10 -0.04 0.89 0.91 2qc5A1 ASN 294 H 0.13 0.82 0.16 -0.55 8.53 9.09 2qc5A1 ASN 294 HA 0.11 0.21 0.70 -0.75 4.76 5.03 2qc5A1 ASN 294 HB2 0.08 0.03 0.01 -0.04 2.88 2.96 2qc5A1 ASN 294 HB3 0.04 -0.02 0.03 -0.04 2.79 2.80 2qc5A1 ASN 294 HD21 0.05 -0.02 -0.11 -0.04 7.03 6.90 2qc5A1 ASN 294 HD22 0.09 0.00 0.00 -0.04 7.74 7.79