============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 4 0.840 39.174 120.257 2.713 -99.200 -91.000 TYR 7 0.840 31.142 109.564 6.113 -99.200 -91.000 TRP 12 1.040 35.827 110.800 6.248 -99.200 -91.000 TRP6 12 1.020 34.547 112.698 5.669 -99.200 -91.000 TYR 22 0.840 43.144 128.205 -7.023 -99.200 -91.000 TYR 43 0.840 31.006 101.951 -2.719 -99.200 -91.000 TYR 45 0.840 23.118 108.445 -7.013 -99.200 -91.000 TRP 55 1.040 17.718 106.742 7.992 -99.200 -91.000 TRP6 55 1.020 19.057 107.243 9.882 -99.200 -91.000 TYR 60 0.840 8.825 108.516 12.392 -99.200 -91.000 TYR 66 0.840 22.110 107.655 14.483 -99.200 -91.000 HIS 68 0.900 17.487 116.794 18.468 -99.200 -91.000 TYR 93 0.840 34.927 134.367 11.811 -99.200 -91.000 TYR 109 0.840 10.923 124.039 14.058 -99.200 -91.000 PHE 127 1.000 -17.561 108.906 -2.184 -99.200 -91.000 PHE 152 1.000 27.217 132.133 -5.129 -99.200 -91.000 TYR 154 0.840 22.200 131.956 2.189 -99.200 -91.000 PHE 175 1.000 25.796 118.706 0.815 -99.200 -91.000 PHE 192 1.000 24.440 115.495 8.358 -99.200 -91.000 PHE 202 1.000 25.693 113.592 4.838 -99.200 -91.000 TYR 215 0.840 26.020 108.659 -14.130 -99.200 -91.000 HIS 219 0.900 22.204 105.994 -10.863 -99.200 -91.000 PHE 224 1.000 11.645 115.401 -3.281 -99.200 -91.000 PHE 227 1.000 19.251 123.271 -8.861 -99.200 -91.000 PHE 276 1.000 22.331 148.327 -1.955 -99.200 -91.000 TYR 278 0.840 26.900 136.220 -0.014 -99.200 -91.000 TYR 332 0.840 23.724 138.852 -15.788 -99.200 -91.000 PHE 363 1.000 22.293 152.510 -12.545 -99.200 -91.000 TRP 374 1.040 11.491 143.990 -17.044 -99.200 -91.000 TRP6 374 1.020 9.360 143.755 -16.055 -99.200 -91.000 PHE 378 1.000 22.304 135.440 -6.775 -99.200 -91.000 TYR 402 0.840 13.416 135.555 -12.077 -99.200 -91.000 PHE 409 1.000 8.740 148.096 3.042 -99.200 -91.000 PHE 413 1.000 -0.665 145.581 8.580 -99.200 -91.000 PHE 417 1.000 -3.907 139.659 5.197 -99.200 -91.000 HIS 429 0.900 8.504 138.787 4.084 -99.200 -91.000 PHE 441 1.000 6.814 132.388 10.040 -99.200 -91.000 PHE 443 1.000 11.890 130.621 0.341 -99.200 -91.000 TYR 458 0.840 4.746 124.337 5.348 -99.200 -91.000 PHE 471 1.000 -8.638 97.767 9.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qi1A1 THR 2 HA 0.01 -0.10 0.09 -0.75 4.39 3.64 1qi1A1 THR 2 HB -0.02 -0.02 -0.16 -0.04 4.32 4.08 1qi1A1 THR 2 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 1qi1A1 LYS 3 H -0.06 0.20 0.01 -0.55 8.42 8.02 1qi1A1 LYS 3 HA -0.15 0.02 0.38 -0.75 4.32 3.82 1qi1A1 LYS 3 HB2 -0.35 0.04 0.24 -0.04 1.87 1.76 1qi1A1 LYS 3 HB3 -0.48 -0.02 0.03 -0.04 1.79 1.28 1qi1A1 LYS 3 HG2 -0.08 -0.03 0.01 -0.04 1.46 1.31 1qi1A1 LYS 3 HG3 -0.03 0.13 -0.24 -0.04 1.46 1.28 1qi1A1 LYS 3 HD2 0.04 0.03 0.02 -0.04 1.69 1.74 1qi1A1 LYS 3 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 1qi1A1 LYS 3 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1qi1A1 LYS 3 HE3 -0.22 -0.00 -0.01 -0.04 2.99 2.72 1qi1A1 GLN 4 H -0.11 0.86 0.10 -0.55 8.47 8.77 1qi1A1 GLN 4 HA -0.02 0.08 0.41 -0.75 4.36 4.08 1qi1A1 GLN 4 HB2 -0.07 0.28 0.26 -0.04 2.15 2.57 1qi1A1 GLN 4 HB3 -0.03 -0.02 0.06 -0.04 2.02 1.99 1qi1A1 GLN 4 HG2 -0.02 -0.03 -0.13 -0.04 2.40 2.18 1qi1A1 GLN 4 HG3 -0.04 -0.10 -0.46 -0.04 2.39 1.75 1qi1A1 GLN 4 HE21 -0.01 0.01 -0.07 -0.04 6.97 6.86 1qi1A1 GLN 4 HE22 -0.01 -0.03 -0.11 -0.04 7.69 7.51 1qi1A1 TYR 5 H 0.11 0.30 0.28 -0.55 8.29 8.44 1qi1A1 TYR 5 HA -0.03 0.06 0.48 -0.75 4.56 4.32 1qi1A1 TYR 5 HB2 0.02 -0.01 0.11 -0.04 3.06 3.13 1qi1A1 TYR 5 HB3 0.04 0.06 0.03 -0.04 2.98 3.07 1qi1A1 TYR 5 HD2 -0.03 0.01 -0.02 -0.04 7.15 7.07 1qi1A1 TYR 5 HE2 -0.02 0.05 -0.08 -0.04 6.85 6.75 1qi1A1 LYS 6 H 0.16 0.14 0.15 -0.55 8.42 8.31 1qi1A1 LYS 6 HA 0.18 0.19 0.86 -0.75 4.32 4.79 1qi1A1 LYS 6 HB2 0.41 -0.02 -0.12 -0.04 1.87 2.11 1qi1A1 LYS 6 HB3 0.26 -0.07 -0.30 -0.04 1.79 1.64 1qi1A1 LYS 6 HG2 0.09 -0.00 -0.32 -0.04 1.46 1.18 1qi1A1 LYS 6 HG3 0.05 0.06 -0.17 -0.04 1.46 1.35 1qi1A1 LYS 6 HD2 0.17 -0.02 -0.16 -0.04 1.69 1.63 1qi1A1 LYS 6 HD3 0.14 -0.01 -0.24 -0.04 1.68 1.51 1qi1A1 LYS 6 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.91 1qi1A1 LYS 6 HE3 -0.03 0.05 -0.03 -0.04 2.99 2.93 1qi1A1 ASN 7 H 0.19 0.50 0.27 -0.55 8.53 8.95 1qi1A1 ASN 7 HA 0.26 0.10 0.64 -0.75 4.76 5.00 1qi1A1 ASN 7 HB2 0.06 0.06 0.14 -0.04 2.88 3.10 1qi1A1 ASN 7 HB3 0.02 0.14 -0.04 -0.04 2.79 2.86 1qi1A1 ASN 7 HD21 0.01 -0.10 -0.02 -0.04 7.03 6.88 1qi1A1 ASN 7 HD22 0.03 0.05 0.01 -0.04 7.74 7.79 1qi1A1 TYR 8 H 0.07 0.13 0.16 -0.55 8.29 8.10 1qi1A1 TYR 8 HA -0.77 0.23 0.73 -0.75 4.56 4.00 1qi1A1 TYR 8 HB2 -1.00 0.01 -0.01 -0.04 3.06 2.02 1qi1A1 TYR 8 HB3 -0.30 -0.05 0.18 -0.04 2.98 2.77 1qi1A1 TYR 8 HD2 -1.69 0.06 -0.15 -0.04 7.15 5.33 1qi1A1 TYR 8 HE2 -0.35 0.07 -0.17 -0.04 6.85 6.35 1qi1A1 VAL 9 H -0.47 1.12 0.29 -0.55 8.24 8.63 1qi1A1 VAL 9 HA -0.28 0.13 1.09 -0.75 4.13 4.32 1qi1A1 VAL 9 HB -0.04 0.03 0.05 -0.04 2.12 2.12 1qi1A1 VAL 9 HG13 0.08 -0.00 -0.17 -0.04 0.97 0.84 1qi1A1 VAL 9 HG23 -0.07 -0.01 -0.21 -0.04 0.95 0.63 1qi1A1 ASN 10 H -0.29 0.22 0.13 -0.55 8.53 8.04 1qi1A1 ASN 10 HA -0.23 -0.03 0.34 -0.75 4.76 4.08 1qi1A1 ASN 10 HB2 -0.31 0.01 -0.06 -0.04 2.88 2.48 1qi1A1 ASN 10 HB3 -0.05 0.12 0.09 -0.04 2.79 2.91 1qi1A1 ASN 10 HD21 -0.08 0.03 -0.00 -0.04 7.03 6.94 1qi1A1 ASN 10 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 1qi1A1 GLY 11 H -0.61 0.09 -0.18 -0.55 8.43 7.19 1qi1A1 GLY 11 HA2 -0.29 0.06 0.25 -0.51 4.01 3.52 1qi1A1 GLY 11 HA3 -0.16 0.10 0.40 -0.51 4.01 3.85 1qi1A1 GLU 12 H -0.57 0.35 -0.53 -0.55 8.60 7.30 1qi1A1 GLU 12 HA -0.13 0.18 0.96 -0.75 4.29 4.54 1qi1A1 GLU 12 HB2 -0.09 0.07 -0.04 -0.04 2.09 1.99 1qi1A1 GLU 12 HB3 -0.01 -0.02 -0.00 -0.04 1.99 1.92 1qi1A1 GLU 12 HG2 -0.00 -0.03 -0.06 -0.04 2.34 2.21 1qi1A1 GLU 12 HG3 -0.08 0.01 -0.53 -0.04 2.34 1.69 1qi1A1 TRP 13 H 0.25 0.17 0.16 -0.55 7.97 8.00 1qi1A1 TRP 13 HA 0.11 0.44 0.82 -0.75 4.62 5.23 1qi1A1 TRP 13 HB2 0.09 -0.02 0.14 -0.04 3.23 3.40 1qi1A1 TRP 13 HB3 0.11 -0.03 -0.06 -0.04 3.23 3.20 1qi1A1 TRP 13 HD1 0.17 0.01 0.01 -0.04 7.22 7.37 1qi1A1 TRP 13 HE1 0.15 0.04 -0.07 -0.04 10.20 10.28 1qi1A1 TRP 13 HE3 0.19 0.06 -0.56 -0.04 7.59 7.25 1qi1A1 TRP 13 HZ2 -0.12 0.00 -0.07 -0.04 7.44 7.22 1qi1A1 TRP 13 HZ3 0.19 0.04 -0.06 -0.04 7.13 7.26 1qi1A1 TRP 13 HH2 0.07 -0.06 -0.37 -0.04 7.19 6.79 1qi1A1 LYS 14 H 0.20 0.57 0.31 -0.55 8.42 8.95 1qi1A1 LYS 14 HA 0.10 0.16 1.08 -0.75 4.32 4.91 1qi1A1 LYS 14 HB2 0.02 -0.05 0.05 -0.04 1.87 1.84 1qi1A1 LYS 14 HB3 0.01 0.10 -0.02 -0.04 1.79 1.83 1qi1A1 LYS 14 HG2 0.01 0.04 -0.14 -0.04 1.46 1.32 1qi1A1 LYS 14 HG3 0.00 -0.02 -0.61 -0.04 1.46 0.79 1qi1A1 LYS 14 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.51 1qi1A1 LYS 14 HD3 -0.09 -0.04 -0.06 -0.04 1.68 1.46 1qi1A1 LYS 14 HE2 -0.07 -0.02 -0.07 -0.04 2.99 2.79 1qi1A1 LYS 14 HE3 -0.03 0.08 -0.10 -0.04 2.99 2.90 1qi1A1 LEU 15 H 0.05 0.15 0.15 -0.55 8.37 8.18 1qi1A1 LEU 15 HA 0.06 0.12 0.61 -0.75 4.35 4.39 1qi1A1 LEU 15 HB2 0.02 -0.02 0.04 -0.04 1.64 1.64 1qi1A1 LEU 15 HB3 0.02 0.07 0.05 -0.04 1.64 1.73 1qi1A1 LEU 15 HG 0.05 -0.04 -0.08 -0.04 1.64 1.53 1qi1A1 LEU 15 HD13 0.01 0.01 -0.03 -0.04 0.93 0.87 1qi1A1 LEU 15 HD23 0.03 0.07 -0.14 -0.04 0.89 0.80 1qi1A1 SER 16 H 0.02 0.23 0.13 -0.55 8.46 8.29 1qi1A1 SER 16 HA -0.01 0.19 0.84 -0.75 4.49 4.76 1qi1A1 SER 16 HB2 0.00 0.06 0.03 -0.04 3.95 4.00 1qi1A1 SER 16 HB3 -0.01 -0.06 0.08 -0.04 3.93 3.90 1qi1A1 GLU 17 H -0.02 0.10 0.14 -0.55 8.60 8.28 1qi1A1 GLU 17 HA -0.01 0.09 0.40 -0.75 4.29 4.02 1qi1A1 GLU 17 HB2 -0.02 -0.06 0.18 -0.04 2.09 2.15 1qi1A1 GLU 17 HB3 -0.01 0.03 0.01 -0.04 1.99 1.97 1qi1A1 GLU 17 HG2 -0.02 -0.01 0.06 -0.04 2.34 2.32 1qi1A1 GLU 17 HG3 -0.02 -0.00 0.05 -0.04 2.34 2.33 1qi1A1 ASN 18 H -0.01 0.07 -0.10 -0.55 8.53 7.94 1qi1A1 ASN 18 HA -0.00 0.21 0.92 -0.75 4.76 5.14 1qi1A1 ASN 18 HB2 -0.01 0.05 0.06 -0.04 2.88 2.94 1qi1A1 ASN 18 HB3 -0.01 0.05 0.09 -0.04 2.79 2.89 1qi1A1 ASN 18 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.96 1qi1A1 ASN 18 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 1qi1A1 GLU 19 H -0.00 0.19 0.17 -0.55 8.60 8.41 1qi1A1 GLU 19 HA 0.00 0.16 0.75 -0.75 4.29 4.45 1qi1A1 GLU 19 HB2 0.01 -0.02 -0.12 -0.04 2.09 1.91 1qi1A1 GLU 19 HB3 0.01 0.06 -0.26 -0.04 1.99 1.76 1qi1A1 GLU 19 HG2 -0.00 -0.02 -0.03 -0.04 2.34 2.25 1qi1A1 GLU 19 HG3 -0.01 -0.04 -0.31 -0.04 2.34 1.94 1qi1A1 ILE 20 H -0.00 0.50 0.18 -0.55 8.25 8.38 1qi1A1 ILE 20 HA -0.02 0.11 0.80 -0.75 4.18 4.30 1qi1A1 ILE 20 HB -0.02 0.00 0.11 -0.04 1.89 1.95 1qi1A1 ILE 20 HG12 -0.01 0.05 -0.06 -0.04 1.49 1.43 1qi1A1 ILE 20 HG13 -0.01 0.01 -0.53 -0.04 1.21 0.64 1qi1A1 ILE 20 HG23 -0.03 0.01 -0.07 -0.04 0.93 0.80 1qi1A1 ILE 20 HD13 -0.01 -0.05 -0.08 -0.04 0.88 0.71 1qi1A1 LYS 21 H -0.08 0.14 0.14 -0.55 8.42 8.07 1qi1A1 LYS 21 HA -0.13 0.21 0.97 -0.75 4.32 4.61 1qi1A1 LYS 21 HB2 -0.20 -0.04 0.15 -0.04 1.87 1.73 1qi1A1 LYS 21 HB3 -0.40 0.07 0.02 -0.04 1.79 1.44 1qi1A1 LYS 21 HG2 -0.04 0.05 -0.05 -0.04 1.46 1.37 1qi1A1 LYS 21 HG3 -0.04 -0.10 -0.08 -0.04 1.46 1.20 1qi1A1 LYS 21 HD2 0.04 -0.02 0.01 -0.04 1.69 1.68 1qi1A1 LYS 21 HD3 0.08 0.03 -0.01 -0.04 1.68 1.74 1qi1A1 LYS 21 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.89 1qi1A1 LYS 21 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 1qi1A1 ILE 22 H -0.18 0.91 0.51 -0.55 8.25 8.94 1qi1A1 ILE 22 HA -0.20 0.14 0.95 -0.75 4.18 4.31 1qi1A1 ILE 22 HB -0.04 -0.10 0.12 -0.04 1.89 1.83 1qi1A1 ILE 22 HG12 -0.05 0.07 -0.02 -0.04 1.49 1.46 1qi1A1 ILE 22 HG13 -0.03 -0.11 -0.02 -0.04 1.21 1.01 1qi1A1 ILE 22 HG23 -0.01 -0.00 0.05 -0.04 0.93 0.92 1qi1A1 ILE 22 HD13 -0.04 0.04 -0.12 -0.04 0.88 0.72 1qi1A1 TYR 23 H -0.02 0.21 0.24 -0.55 8.29 8.17 1qi1A1 TYR 23 HA 0.03 0.20 1.13 -0.75 4.56 5.17 1qi1A1 TYR 23 HB2 0.02 -0.05 -0.03 -0.04 3.06 2.96 1qi1A1 TYR 23 HB3 0.02 0.19 -0.15 -0.04 2.98 3.00 1qi1A1 TYR 23 HD2 0.02 -0.02 -0.13 -0.04 7.15 6.98 1qi1A1 TYR 23 HE2 0.02 -0.03 -0.03 -0.04 6.85 6.76 1qi1A1 GLU 24 H 0.17 0.67 0.08 -0.55 8.60 8.96 1qi1A1 GLU 24 HA 0.09 0.30 0.53 -0.75 4.29 4.46 1qi1A1 GLU 24 HB2 0.07 -0.32 0.24 -0.04 2.09 2.05 1qi1A1 GLU 24 HB3 0.07 -0.02 0.13 -0.04 1.99 2.13 1qi1A1 GLU 24 HG2 0.08 0.04 -0.14 -0.04 2.34 2.28 1qi1A1 GLU 24 HG3 0.10 0.15 -0.07 -0.04 2.34 2.48 1qi1A1 PRO 25 HA 0.05 0.02 0.32 -0.51 4.44 4.32 1qi1A1 PRO 25 HB2 0.07 -0.05 -0.02 -0.04 2.28 2.24 1qi1A1 PRO 25 HB3 0.04 0.20 0.04 -0.04 2.02 2.26 1qi1A1 PRO 25 HG2 0.08 -0.01 0.06 -0.04 2.03 2.12 1qi1A1 PRO 25 HG3 0.05 0.03 0.24 -0.04 2.03 2.31 1qi1A1 PRO 25 HD2 0.08 0.22 0.23 -0.04 3.68 4.17 1qi1A1 PRO 25 HD3 0.08 0.30 0.50 -0.04 3.65 4.49 1qi1A1 ALA 26 H 0.06 -0.00 -0.31 -0.55 8.40 7.60 1qi1A1 ALA 26 HA 0.04 0.17 0.67 -0.75 4.34 4.46 1qi1A1 ALA 26 HB3 0.05 -0.02 0.12 -0.04 1.41 1.52 1qi1A1 SER 27 H 0.04 -0.01 0.10 -0.55 8.46 8.05 1qi1A1 SER 27 HA 0.02 0.15 0.61 -0.75 4.49 4.52 1qi1A1 SER 27 HB2 0.02 0.05 0.12 -0.04 3.95 4.09 1qi1A1 SER 27 HB3 0.03 -0.02 0.15 -0.04 3.93 4.05 1qi1A1 GLY 28 H 0.04 0.41 0.07 -0.55 8.43 8.40 1qi1A1 GLY 28 HA2 0.01 0.08 0.19 -0.51 4.01 3.78 1qi1A1 GLY 28 HA3 -0.04 0.16 0.67 -0.51 4.01 4.29 1qi1A1 ALA 29 H 0.04 -0.03 -0.21 -0.55 8.40 7.65 1qi1A1 ALA 29 HA 0.03 0.09 0.35 -0.75 4.34 4.06 1qi1A1 ALA 29 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 1qi1A1 GLU 30 H 0.14 0.14 0.17 -0.55 8.60 8.50 1qi1A1 GLU 30 HA 0.53 0.16 0.79 -0.75 4.29 5.02 1qi1A1 GLU 30 HB2 0.43 -0.01 0.13 -0.04 2.09 2.59 1qi1A1 GLU 30 HB3 0.17 0.02 0.16 -0.04 1.99 2.29 1qi1A1 GLU 30 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 1qi1A1 GLU 30 HG3 -0.02 -0.03 -0.01 -0.04 2.34 2.24 1qi1A1 LEU 31 H 0.08 0.59 0.39 -0.55 8.37 8.89 1qi1A1 LEU 31 HA 0.09 0.08 0.60 -0.75 4.35 4.37 1qi1A1 LEU 31 HB2 0.05 0.03 0.01 -0.04 1.64 1.69 1qi1A1 LEU 31 HB3 0.09 -0.06 -0.10 -0.04 1.64 1.53 1qi1A1 LEU 31 HG 0.08 -0.00 -0.14 -0.04 1.64 1.54 1qi1A1 LEU 31 HD13 0.05 -0.02 -0.18 -0.04 0.93 0.75 1qi1A1 LEU 31 HD23 0.07 -0.00 -0.01 -0.04 0.89 0.92 1qi1A1 GLY 32 H 0.02 0.32 0.26 -0.55 8.43 8.49 1qi1A1 GLY 32 HA2 0.05 0.08 0.26 -0.51 4.01 3.89 1qi1A1 GLY 32 HA3 0.19 0.07 0.58 -0.51 4.01 4.33 1qi1A1 SER 33 H 0.10 0.33 0.41 -0.55 8.46 8.76 1qi1A1 SER 33 HA 0.00 0.26 1.14 -0.75 4.49 5.15 1qi1A1 SER 33 HB2 -0.00 -0.05 -0.13 -0.04 3.95 3.72 1qi1A1 SER 33 HB3 -0.02 -0.01 -0.17 -0.04 3.93 3.70 1qi1A1 VAL 34 H 0.02 0.52 0.34 -0.55 8.24 8.57 1qi1A1 VAL 34 HA 0.12 0.30 0.94 -0.75 4.13 4.74 1qi1A1 VAL 34 HB 0.04 0.08 0.01 -0.04 2.12 2.20 1qi1A1 VAL 34 HG13 0.03 -0.04 -0.24 -0.04 0.97 0.68 1qi1A1 VAL 34 HG23 -0.00 0.02 -0.00 -0.04 0.95 0.92 1qi1A1 PRO 35 HA 0.02 0.13 0.46 -0.51 4.44 4.53 1qi1A1 PRO 35 HB2 0.03 -0.05 -0.03 -0.04 2.28 2.19 1qi1A1 PRO 35 HB3 0.03 -0.00 0.02 -0.04 2.02 2.02 1qi1A1 PRO 35 HG2 0.09 -0.02 0.13 -0.04 2.03 2.19 1qi1A1 PRO 35 HG3 0.07 0.06 0.18 -0.04 2.03 2.30 1qi1A1 PRO 35 HD2 0.08 0.02 0.05 -0.04 3.68 3.78 1qi1A1 PRO 35 HD3 0.11 0.49 0.18 -0.04 3.65 4.39 1qi1A1 ALA 36 H 0.00 0.61 0.10 -0.55 8.40 8.56 1qi1A1 ALA 36 HA -0.01 -0.04 0.75 -0.75 4.34 4.29 1qi1A1 ALA 36 HB3 -0.01 -0.02 -0.11 -0.04 1.41 1.23 1qi1A1 MET 37 H -0.02 0.50 -0.03 -0.55 8.47 8.38 1qi1A1 MET 37 HA -0.02 -0.01 0.46 -0.75 4.52 4.20 1qi1A1 MET 37 HB2 -0.03 0.13 0.04 -0.04 2.15 2.25 1qi1A1 MET 37 HB3 -0.04 -0.04 0.02 -0.04 2.03 1.93 1qi1A1 MET 37 HG2 -0.02 -0.03 0.01 -0.04 2.63 2.55 1qi1A1 MET 37 HG3 -0.02 0.06 0.02 -0.04 2.56 2.58 1qi1A1 MET 37 HE3 -0.03 0.05 -0.01 -0.04 2.10 2.07 1qi1A1 SER 38 H -0.04 0.10 0.24 -0.55 8.46 8.22 1qi1A1 SER 38 HA -0.07 0.24 0.78 -0.75 4.49 4.69 1qi1A1 SER 38 HB2 -0.07 0.01 0.14 -0.04 3.95 3.99 1qi1A1 SER 38 HB3 -0.05 0.12 0.09 -0.04 3.93 4.05 1qi1A1 THR 39 H -0.19 0.26 0.14 -0.55 8.28 7.93 1qi1A1 THR 39 HA -0.21 0.11 0.29 -0.75 4.39 3.82 1qi1A1 THR 39 HB -1.29 0.09 0.05 -0.04 4.32 3.12 1qi1A1 THR 39 HG23 -0.70 0.02 0.07 -0.04 1.22 0.57 1qi1A1 GLU 40 H -0.08 0.05 -0.28 -0.55 8.60 7.75 1qi1A1 GLU 40 HA 0.02 0.13 0.36 -0.75 4.29 4.05 1qi1A1 GLU 40 HB2 -0.04 -0.09 0.05 -0.04 2.09 1.97 1qi1A1 GLU 40 HB3 -0.02 0.08 -0.06 -0.04 1.99 1.96 1qi1A1 GLU 40 HG2 -0.02 0.06 0.01 -0.04 2.34 2.35 1qi1A1 GLU 40 HG3 -0.01 0.06 0.02 -0.04 2.34 2.37 1qi1A1 GLU 41 H -0.03 0.13 -0.21 -0.55 8.60 7.93 1qi1A1 GLU 41 HA -0.00 0.11 0.53 -0.75 4.29 4.17 1qi1A1 GLU 41 HB2 -0.04 0.02 0.20 -0.04 2.09 2.24 1qi1A1 GLU 41 HB3 -0.03 0.08 0.07 -0.04 1.99 2.07 1qi1A1 GLU 41 HG2 -0.05 0.10 0.03 -0.04 2.34 2.38 1qi1A1 GLU 41 HG3 -0.04 -0.12 0.10 -0.04 2.34 2.24 1qi1A1 VAL 42 H -0.02 0.41 -0.09 -0.55 8.24 7.99 1qi1A1 VAL 42 HA -0.20 0.04 0.32 -0.75 4.13 3.54 1qi1A1 VAL 42 HB 0.16 0.08 0.09 -0.04 2.12 2.41 1qi1A1 VAL 42 HG13 -0.25 0.01 -0.17 -0.04 0.97 0.53 1qi1A1 VAL 42 HG23 -0.01 0.00 -0.14 -0.04 0.95 0.76 1qi1A1 ASP 43 H 0.07 0.36 -0.47 -0.55 8.40 7.82 1qi1A1 ASP 43 HA 0.12 0.05 0.42 -0.75 4.63 4.46 1qi1A1 ASP 43 HB2 0.12 0.18 0.12 -0.04 2.71 3.10 1qi1A1 ASP 43 HB3 0.17 -0.03 0.02 -0.04 2.70 2.83 1qi1A1 TYR 44 H 0.12 0.32 -0.26 -0.55 8.29 7.92 1qi1A1 TYR 44 HA -0.02 0.06 0.51 -0.75 4.56 4.36 1qi1A1 TYR 44 HB2 -0.03 0.00 0.10 -0.04 3.06 3.09 1qi1A1 TYR 44 HB3 -0.06 0.10 0.14 -0.04 2.98 3.12 1qi1A1 TYR 44 HD2 -0.06 0.00 -0.10 -0.04 7.15 6.95 1qi1A1 TYR 44 HE2 -0.07 0.04 -0.09 -0.04 6.85 6.68 1qi1A1 VAL 45 H -0.05 0.41 -0.14 -0.55 8.24 7.92 1qi1A1 VAL 45 HA -0.16 -0.01 0.43 -0.75 4.13 3.64 1qi1A1 VAL 45 HB -0.31 0.11 0.16 -0.04 2.12 2.03 1qi1A1 VAL 45 HG13 -0.13 0.00 -0.20 -0.04 0.97 0.59 1qi1A1 VAL 45 HG23 -0.10 0.01 0.01 -0.04 0.95 0.83 1qi1A1 TYR 46 H -0.23 0.48 -0.12 -0.55 8.29 7.86 1qi1A1 TYR 46 HA -0.17 0.05 0.24 -0.75 4.56 3.94 1qi1A1 TYR 46 HB2 -0.28 0.06 0.10 -0.04 3.06 2.90 1qi1A1 TYR 46 HB3 -0.28 -0.02 -0.06 -0.04 2.98 2.59 1qi1A1 TYR 46 HD2 -0.88 -0.06 -0.11 -0.04 7.15 6.05 1qi1A1 TYR 46 HE2 -0.17 0.00 -0.06 -0.04 6.85 6.59 1qi1A1 ALA 47 H -0.02 0.45 -0.27 -0.55 8.40 8.00 1qi1A1 ALA 47 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1qi1A1 ALA 47 HB3 -0.04 -0.00 0.11 -0.04 1.41 1.44 1qi1A1 SER 48 H -0.29 0.57 -0.23 -0.55 8.46 7.97 1qi1A1 SER 48 HA -0.24 -0.00 0.45 -0.75 4.49 3.94 1qi1A1 SER 48 HB2 -0.31 0.16 0.25 -0.04 3.95 4.01 1qi1A1 SER 48 HB3 -0.29 -0.14 0.07 -0.04 3.93 3.53 1qi1A1 ALA 49 H -0.13 0.48 -0.07 -0.55 8.40 8.14 1qi1A1 ALA 49 HA -0.13 0.35 0.46 -0.75 4.34 4.27 1qi1A1 ALA 49 HB3 -0.07 -0.01 0.03 -0.04 1.41 1.32 1qi1A1 LYS 50 H -0.06 0.59 -0.02 -0.55 8.42 8.37 1qi1A1 LYS 50 HA -0.04 0.02 0.34 -0.75 4.32 3.89 1qi1A1 LYS 50 HB2 -0.03 0.03 0.08 -0.04 1.87 1.90 1qi1A1 LYS 50 HB3 -0.03 -0.03 0.08 -0.04 1.79 1.77 1qi1A1 LYS 50 HG2 -0.07 0.24 0.12 -0.04 1.46 1.72 1qi1A1 LYS 50 HG3 -0.05 -0.09 0.01 -0.04 1.46 1.29 1qi1A1 LYS 50 HD2 -0.05 -0.06 0.01 -0.04 1.69 1.54 1qi1A1 LYS 50 HD3 -0.12 0.07 0.04 -0.04 1.68 1.63 1qi1A1 LYS 50 HE2 -0.05 -0.05 0.08 -0.04 2.99 2.93 1qi1A1 LYS 50 HE3 -0.03 -0.06 0.06 -0.04 2.99 2.92 1qi1A1 LYS 51 H -0.07 0.34 -0.51 -0.55 8.42 7.63 1qi1A1 LYS 51 HA -0.02 -0.03 0.42 -0.75 4.32 3.94 1qi1A1 LYS 51 HB2 -0.06 0.07 0.16 -0.04 1.87 2.00 1qi1A1 LYS 51 HB3 -0.08 0.22 0.21 -0.04 1.79 2.10 1qi1A1 LYS 51 HG2 -0.03 -0.00 -0.12 -0.04 1.46 1.26 1qi1A1 LYS 51 HG3 -0.02 -0.08 0.06 -0.04 1.46 1.38 1qi1A1 LYS 51 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.55 1qi1A1 LYS 51 HD3 -0.08 0.02 0.00 -0.04 1.68 1.58 1qi1A1 LYS 51 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.90 1qi1A1 LYS 51 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.86 1qi1A1 ALA 52 H -0.06 0.45 -0.12 -0.55 8.40 8.12 1qi1A1 ALA 52 HA -0.01 0.02 0.63 -0.75 4.34 4.23 1qi1A1 ALA 52 HB3 -0.08 0.01 -0.01 -0.04 1.41 1.29 1qi1A1 GLN 53 H -0.01 0.39 -0.18 -0.55 8.47 8.12 1qi1A1 GLN 53 HA 0.09 0.02 0.31 -0.75 4.36 4.03 1qi1A1 GLN 53 HB2 -0.00 0.05 0.06 -0.04 2.15 2.22 1qi1A1 GLN 53 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 1qi1A1 GLN 53 HG2 0.09 0.06 0.03 -0.04 2.40 2.53 1qi1A1 GLN 53 HG3 0.03 -0.11 -0.07 -0.04 2.39 2.20 1qi1A1 GLN 53 HE21 0.05 -0.04 -0.03 -0.04 6.97 6.90 1qi1A1 GLN 53 HE22 0.09 0.14 0.10 -0.04 7.69 7.98 1qi1A1 PRO 54 HA 0.04 0.07 0.40 -0.51 4.44 4.44 1qi1A1 PRO 54 HB2 0.03 -0.02 0.05 -0.04 2.28 2.30 1qi1A1 PRO 54 HB3 0.02 -0.02 0.07 -0.04 2.02 2.05 1qi1A1 PRO 54 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 1qi1A1 PRO 54 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 1qi1A1 PRO 54 HD2 0.02 0.22 -0.34 -0.04 3.68 3.54 1qi1A1 PRO 54 HD3 0.01 0.26 0.04 -0.04 3.65 3.92 1qi1A1 ALA 55 H 0.07 0.27 -0.18 -0.55 8.40 8.01 1qi1A1 ALA 55 HA 0.05 0.04 0.56 -0.75 4.34 4.24 1qi1A1 ALA 55 HB3 0.07 0.01 0.07 -0.04 1.41 1.53 1qi1A1 TRP 56 H 0.26 0.45 -0.23 -0.55 7.97 7.90 1qi1A1 TRP 56 HA -0.00 -0.02 0.59 -0.75 4.62 4.43 1qi1A1 TRP 56 HB2 -0.02 -0.04 0.04 -0.04 3.23 3.16 1qi1A1 TRP 56 HB3 -0.02 0.21 0.13 -0.04 3.23 3.51 1qi1A1 TRP 56 HD1 -0.02 0.15 -0.41 -0.04 7.22 6.90 1qi1A1 TRP 56 HE1 0.01 0.14 0.10 -0.04 10.20 10.41 1qi1A1 TRP 56 HE3 -0.00 -0.01 0.04 -0.04 7.59 7.58 1qi1A1 TRP 56 HZ2 0.04 -0.04 -0.07 -0.04 7.44 7.32 1qi1A1 TRP 56 HZ3 -0.19 -0.05 0.04 -0.04 7.13 6.90 1qi1A1 TRP 56 HH2 -0.03 -0.07 0.03 -0.04 7.19 7.08 1qi1A1 ARG 57 H 0.14 0.49 0.04 -0.55 8.46 8.58 1qi1A1 ARG 57 HA -0.16 0.07 0.44 -0.75 4.34 3.93 1qi1A1 ARG 57 HB2 0.04 0.10 0.18 -0.04 1.90 2.17 1qi1A1 ARG 57 HB3 0.00 0.08 0.19 -0.04 1.80 2.04 1qi1A1 ARG 57 HG2 -0.07 -0.04 -0.01 -0.04 1.67 1.51 1qi1A1 ARG 57 HG3 -0.05 0.06 0.15 -0.04 1.67 1.79 1qi1A1 ARG 57 HD2 0.01 0.02 0.03 -0.04 3.22 3.23 1qi1A1 ARG 57 HD3 -0.00 -0.05 0.02 -0.04 3.22 3.15 1qi1A1 ALA 58 H -0.01 0.18 -0.33 -0.55 8.40 7.69 1qi1A1 ALA 58 HA -0.07 -0.02 0.33 -0.75 4.34 3.83 1qi1A1 ALA 58 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 1qi1A1 LEU 59 H -0.14 0.28 -0.45 -0.55 8.37 7.51 1qi1A1 LEU 59 HA -0.10 -0.11 0.40 -0.75 4.35 3.79 1qi1A1 LEU 59 HB2 -0.45 0.29 0.05 -0.04 1.64 1.49 1qi1A1 LEU 59 HB3 -0.22 -0.20 0.12 -0.04 1.64 1.30 1qi1A1 LEU 59 HG 0.01 0.24 0.19 -0.04 1.64 2.04 1qi1A1 LEU 59 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.85 1qi1A1 LEU 59 HD23 0.02 -0.05 0.04 -0.04 0.89 0.86 1qi1A1 SER 60 H -0.13 -0.05 0.21 -0.55 8.46 7.94 1qi1A1 SER 60 HA -0.18 0.28 0.70 -0.75 4.49 4.53 1qi1A1 SER 60 HB2 -0.03 -0.08 0.18 -0.04 3.95 3.98 1qi1A1 SER 60 HB3 -0.06 0.11 0.16 -0.04 3.93 4.09 1qi1A1 TYR 61 H -0.03 0.21 0.21 -0.55 8.29 8.13 1qi1A1 TYR 61 HA -0.14 0.26 0.45 -0.75 4.56 4.38 1qi1A1 TYR 61 HB2 -0.06 -0.10 0.20 -0.04 3.06 3.05 1qi1A1 TYR 61 HB3 -0.07 -0.01 0.03 -0.04 2.98 2.89 1qi1A1 TYR 61 HD2 -0.07 -0.05 0.07 -0.04 7.15 7.06 1qi1A1 TYR 61 HE2 -0.05 -0.01 0.05 -0.04 6.85 6.80 1qi1A1 ILE 62 H 0.05 0.07 -0.11 -0.55 8.25 7.71 1qi1A1 ILE 62 HA 0.02 0.10 0.42 -0.75 4.18 3.96 1qi1A1 ILE 62 HB 0.01 0.05 0.12 -0.04 1.89 2.02 1qi1A1 ILE 62 HG12 -0.01 -0.00 -0.01 -0.04 1.49 1.43 1qi1A1 ILE 62 HG13 -0.02 -0.00 -0.13 -0.04 1.21 1.02 1qi1A1 ILE 62 HG23 -0.02 -0.00 0.04 -0.04 0.93 0.90 1qi1A1 ILE 62 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 1qi1A1 GLU 63 H -0.07 0.10 -0.24 -0.55 8.60 7.84 1qi1A1 GLU 63 HA -0.11 0.01 0.36 -0.75 4.29 3.79 1qi1A1 GLU 63 HB2 -0.14 0.18 0.13 -0.04 2.09 2.22 1qi1A1 GLU 63 HB3 -0.12 0.03 0.03 -0.04 1.99 1.89 1qi1A1 GLU 63 HG2 -0.08 -0.00 0.05 -0.04 2.34 2.27 1qi1A1 GLU 63 HG3 -0.07 -0.09 0.11 -0.04 2.34 2.24 1qi1A1 ARG 64 H -0.18 0.53 -0.10 -0.55 8.46 8.16 1qi1A1 ARG 64 HA 0.00 0.02 0.54 -0.75 4.34 4.15 1qi1A1 ARG 64 HB2 -0.23 0.12 0.15 -0.04 1.90 1.90 1qi1A1 ARG 64 HB3 -0.21 -0.03 -0.02 -0.04 1.80 1.50 1qi1A1 ARG 64 HG2 -1.75 -0.12 0.01 -0.04 1.67 -0.23 1qi1A1 ARG 64 HG3 -0.69 0.05 -0.07 -0.04 1.67 0.92 1qi1A1 ARG 64 HD2 -0.93 0.12 -0.02 -0.04 3.22 2.35 1qi1A1 ARG 64 HD3 -1.66 0.12 -0.09 -0.04 3.22 1.55 1qi1A1 ALA 65 H -0.02 0.67 -0.10 -0.55 8.40 8.41 1qi1A1 ALA 65 HA -0.06 -0.01 0.38 -0.75 4.34 3.90 1qi1A1 ALA 65 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1qi1A1 ALA 66 H -0.00 0.41 -0.31 -0.55 8.40 7.96 1qi1A1 ALA 66 HA 0.13 -0.03 0.43 -0.75 4.34 4.12 1qi1A1 ALA 66 HB3 -0.10 0.07 0.12 -0.04 1.41 1.46 1qi1A1 TYR 67 H 0.07 0.47 -0.13 -0.55 8.29 8.15 1qi1A1 TYR 67 HA 0.06 0.05 0.39 -0.75 4.56 4.30 1qi1A1 TYR 67 HB2 0.24 0.22 0.17 -0.04 3.06 3.65 1qi1A1 TYR 67 HB3 0.17 -0.08 -0.08 -0.04 2.98 2.94 1qi1A1 TYR 67 HD2 0.19 0.06 -0.00 -0.04 7.15 7.35 1qi1A1 TYR 67 HE2 0.20 0.06 -0.11 -0.04 6.85 6.96 1qi1A1 LEU 68 H 0.15 0.55 -0.15 -0.55 8.37 8.38 1qi1A1 LEU 68 HA -0.02 -0.03 0.40 -0.75 4.35 3.94 1qi1A1 LEU 68 HB2 -0.12 0.14 0.12 -0.04 1.64 1.73 1qi1A1 LEU 68 HB3 -0.08 -0.03 -0.01 -0.04 1.64 1.48 1qi1A1 LEU 68 HG 0.20 0.19 0.02 -0.04 1.64 2.00 1qi1A1 LEU 68 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.90 1qi1A1 LEU 68 HD23 0.16 -0.04 -0.02 -0.04 0.89 0.95 1qi1A1 HIS 69 H -0.01 0.52 -0.35 -0.55 8.41 8.03 1qi1A1 HIS 69 HA -0.02 -0.03 0.46 -0.75 4.63 4.28 1qi1A1 HIS 69 HB2 -0.01 0.24 0.19 -0.04 3.26 3.64 1qi1A1 HIS 69 HB3 -0.02 -0.10 0.02 -0.04 3.20 3.06 1qi1A1 HIS 69 HD2 -0.02 0.00 -0.18 -0.04 6.97 6.73 1qi1A1 HIS 69 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.69 1qi1A1 LYS 70 H 0.08 0.49 -0.11 -0.55 8.42 8.33 1qi1A1 LYS 70 HA 0.02 -0.04 0.38 -0.75 4.32 3.93 1qi1A1 LYS 70 HB2 0.04 0.02 0.15 -0.04 1.87 2.04 1qi1A1 LYS 70 HB3 0.07 0.21 0.23 -0.04 1.79 2.25 1qi1A1 LYS 70 HG2 0.05 0.12 0.06 -0.04 1.46 1.65 1qi1A1 LYS 70 HG3 0.01 -0.05 -0.12 -0.04 1.46 1.26 1qi1A1 LYS 70 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1qi1A1 LYS 70 HD3 0.00 -0.12 0.15 -0.04 1.68 1.66 1qi1A1 LYS 70 HE2 0.01 0.03 0.03 -0.04 2.99 3.03 1qi1A1 LYS 70 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 1qi1A1 VAL 71 H -0.08 0.53 -0.24 -0.55 8.24 7.90 1qi1A1 VAL 71 HA -0.23 0.06 0.33 -0.75 4.13 3.53 1qi1A1 VAL 71 HB -0.36 0.18 0.12 -0.04 2.12 2.02 1qi1A1 VAL 71 HG13 -0.99 -0.05 -0.23 -0.04 0.97 -0.34 1qi1A1 VAL 71 HG23 -0.52 0.09 -0.05 -0.04 0.95 0.42 1qi1A1 ALA 72 H -0.09 0.54 -0.11 -0.55 8.40 8.19 1qi1A1 ALA 72 HA -0.08 -0.06 0.37 -0.75 4.34 3.81 1qi1A1 ALA 72 HB3 -0.00 0.02 0.14 -0.04 1.41 1.53 1qi1A1 ASP 73 H -0.02 0.60 -0.28 -0.55 8.40 8.15 1qi1A1 ASP 73 HA -0.01 -0.03 0.38 -0.75 4.63 4.22 1qi1A1 ASP 73 HB2 -0.01 0.19 0.20 -0.04 2.71 3.05 1qi1A1 ASP 73 HB3 -0.01 -0.07 0.02 -0.04 2.70 2.59 1qi1A1 ILE 74 H -0.05 0.64 -0.06 -0.55 8.25 8.24 1qi1A1 ILE 74 HA -0.02 -0.04 0.36 -0.75 4.18 3.73 1qi1A1 ILE 74 HB -0.08 0.17 0.19 -0.04 1.89 2.14 1qi1A1 ILE 74 HG12 -0.02 -0.09 0.03 -0.04 1.49 1.37 1qi1A1 ILE 74 HG13 -0.03 0.25 0.16 -0.04 1.21 1.55 1qi1A1 ILE 74 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.77 1qi1A1 ILE 74 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.72 1qi1A1 LEU 75 H -0.07 0.56 -0.18 -0.55 8.37 8.14 1qi1A1 LEU 75 HA -0.03 -0.03 0.34 -0.75 4.35 3.88 1qi1A1 LEU 75 HB2 -0.06 0.14 0.14 -0.04 1.64 1.83 1qi1A1 LEU 75 HB3 -0.04 -0.04 -0.05 -0.04 1.64 1.47 1qi1A1 LEU 75 HG -0.12 0.15 -0.03 -0.04 1.64 1.59 1qi1A1 LEU 75 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.70 1qi1A1 LEU 75 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.79 1qi1A1 MET 76 H -0.03 0.62 -0.13 -0.55 8.47 8.38 1qi1A1 MET 76 HA -0.03 -0.06 0.38 -0.75 4.52 4.06 1qi1A1 MET 76 HB2 -0.02 0.22 0.18 -0.04 2.15 2.49 1qi1A1 MET 76 HB3 -0.02 -0.08 0.02 -0.04 2.03 1.91 1qi1A1 MET 76 HG2 -0.02 0.14 0.10 -0.04 2.63 2.80 1qi1A1 MET 76 HG3 -0.01 -0.03 0.01 -0.04 2.56 2.48 1qi1A1 MET 76 HE3 -0.02 -0.01 0.04 -0.04 2.10 2.07 1qi1A1 ARG 77 H -0.02 0.47 -0.25 -0.55 8.46 8.11 1qi1A1 ARG 77 HA -0.01 -0.00 0.47 -0.75 4.34 4.05 1qi1A1 ARG 77 HB2 -0.01 0.01 0.09 -0.04 1.90 1.96 1qi1A1 ARG 77 HB3 -0.01 0.20 0.23 -0.04 1.80 2.18 1qi1A1 ARG 77 HG2 -0.00 -0.05 -0.27 -0.04 1.67 1.30 1qi1A1 ARG 77 HG3 -0.00 -0.04 0.02 -0.04 1.67 1.61 1qi1A1 ARG 77 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 1qi1A1 ARG 77 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.19 1qi1A1 ASP 78 H -0.01 0.68 -0.01 -0.55 8.40 8.51 1qi1A1 ASP 78 HA 0.00 0.06 0.72 -0.75 4.63 4.65 1qi1A1 ASP 78 HB2 -0.00 0.10 0.14 -0.04 2.71 2.91 1qi1A1 ASP 78 HB3 0.01 -0.17 0.20 -0.04 2.70 2.70 1qi1A1 LYS 79 H -0.01 0.44 -0.58 -0.55 8.42 7.72 1qi1A1 LYS 79 HA -0.03 0.09 0.46 -0.75 4.32 4.09 1qi1A1 LYS 79 HB2 -0.05 -0.08 0.08 -0.04 1.87 1.77 1qi1A1 LYS 79 HB3 -0.03 0.17 0.10 -0.04 1.79 1.99 1qi1A1 LYS 79 HG2 -0.01 0.23 0.10 -0.04 1.46 1.74 1qi1A1 LYS 79 HG3 -0.02 -0.11 -0.11 -0.04 1.46 1.17 1qi1A1 LYS 79 HD2 -0.05 -0.08 -0.03 -0.04 1.69 1.49 1qi1A1 LYS 79 HD3 -0.03 0.02 0.04 -0.04 1.68 1.67 1qi1A1 LYS 79 HE2 -0.01 -0.07 0.00 -0.04 2.99 2.87 1qi1A1 LYS 79 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.88 1qi1A1 GLU 80 H 0.01 0.21 -0.08 -0.55 8.60 8.21 1qi1A1 GLU 80 HA 0.03 0.10 0.53 -0.75 4.29 4.19 1qi1A1 GLU 80 HB2 0.06 0.02 0.09 -0.04 2.09 2.22 1qi1A1 GLU 80 HB3 0.15 0.01 -0.02 -0.04 1.99 2.08 1qi1A1 GLU 80 HG2 0.10 0.03 0.02 -0.04 2.34 2.45 1qi1A1 GLU 80 HG3 0.11 -0.01 -0.00 -0.04 2.34 2.40 1qi1A1 LYS 81 H 0.03 0.12 -0.18 -0.55 8.42 7.84 1qi1A1 LYS 81 HA 0.05 0.06 0.36 -0.75 4.32 4.04 1qi1A1 LYS 81 HB2 0.02 0.09 0.14 -0.04 1.87 2.08 1qi1A1 LYS 81 HB3 0.03 0.03 -0.01 -0.04 1.79 1.80 1qi1A1 LYS 81 HG2 0.03 0.00 0.03 -0.04 1.46 1.48 1qi1A1 LYS 81 HG3 0.02 -0.02 0.06 -0.04 1.46 1.48 1qi1A1 LYS 81 HD2 0.01 0.03 0.03 -0.04 1.69 1.73 1qi1A1 LYS 81 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 1qi1A1 LYS 81 HE2 0.01 0.03 -0.00 -0.04 2.99 2.98 1qi1A1 LYS 81 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95 1qi1A1 ILE 82 H 0.01 0.53 -0.11 -0.55 8.25 8.14 1qi1A1 ILE 82 HA 0.02 -0.01 0.34 -0.75 4.18 3.78 1qi1A1 ILE 82 HB -0.01 0.11 0.09 -0.04 1.89 2.04 1qi1A1 ILE 82 HG12 0.02 -0.07 -0.01 -0.04 1.49 1.39 1qi1A1 ILE 82 HG13 0.01 0.08 0.13 -0.04 1.21 1.39 1qi1A1 ILE 82 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.78 1qi1A1 ILE 82 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 1qi1A1 GLY 83 H -0.02 0.47 -0.34 -0.55 8.43 7.99 1qi1A1 GLY 83 HA2 -0.09 -0.01 0.20 -0.51 4.01 3.59 1qi1A1 GLY 83 HA3 -0.18 0.10 0.23 -0.51 4.01 3.65 1qi1A1 ALA 84 H 0.13 0.71 -0.19 -0.55 8.40 8.50 1qi1A1 ALA 84 HA 0.37 -0.04 0.37 -0.75 4.34 4.29 1qi1A1 ALA 84 HB3 0.15 0.04 0.11 -0.04 1.41 1.67 1qi1A1 ILE 85 H 0.06 0.39 -0.20 -0.55 8.25 7.96 1qi1A1 ILE 85 HA 0.06 0.06 0.52 -0.75 4.18 4.06 1qi1A1 ILE 85 HB 0.03 0.08 0.12 -0.04 1.89 2.07 1qi1A1 ILE 85 HG12 0.07 -0.01 -0.01 -0.04 1.49 1.50 1qi1A1 ILE 85 HG13 0.06 0.10 0.03 -0.04 1.21 1.36 1qi1A1 ILE 85 HG23 0.01 -0.03 -0.19 -0.04 0.93 0.68 1qi1A1 ILE 85 HD13 0.08 -0.00 -0.05 -0.04 0.88 0.86 1qi1A1 LEU 86 H 0.02 0.69 0.08 -0.55 8.37 8.60 1qi1A1 LEU 86 HA 0.02 -0.10 0.39 -0.75 4.35 3.91 1qi1A1 LEU 86 HB2 -0.00 -0.04 0.09 -0.04 1.64 1.65 1qi1A1 LEU 86 HB3 -0.03 0.14 0.10 -0.04 1.64 1.81 1qi1A1 LEU 86 HG -0.05 0.04 -0.18 -0.04 1.64 1.40 1qi1A1 LEU 86 HD13 0.02 -0.03 0.04 -0.04 0.93 0.92 1qi1A1 LEU 86 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.77 1qi1A1 SER 87 H 0.03 0.60 -0.42 -0.55 8.46 8.13 1qi1A1 SER 87 HA 0.02 -0.02 0.27 -0.75 4.49 4.02 1qi1A1 SER 87 HB2 0.05 -0.02 -0.03 -0.04 3.95 3.90 1qi1A1 SER 87 HB3 0.14 0.17 0.08 -0.04 3.93 4.28 1qi1A1 LYS 88 H 0.07 0.37 -0.16 -0.55 8.42 8.15 1qi1A1 LYS 88 HA 0.08 -0.03 0.60 -0.75 4.32 4.22 1qi1A1 LYS 88 HB2 0.06 0.14 0.23 -0.04 1.87 2.26 1qi1A1 LYS 88 HB3 0.07 -0.11 0.03 -0.04 1.79 1.74 1qi1A1 LYS 88 HG2 0.06 -0.12 0.08 -0.04 1.46 1.44 1qi1A1 LYS 88 HG3 0.08 0.23 0.18 -0.04 1.46 1.91 1qi1A1 LYS 88 HD2 0.06 0.02 0.01 -0.04 1.69 1.75 1qi1A1 LYS 88 HD3 0.06 -0.05 0.01 -0.04 1.68 1.66 1qi1A1 LYS 88 HE2 0.04 -0.07 0.01 -0.04 2.99 2.94 1qi1A1 LYS 88 HE3 0.04 0.03 0.00 -0.04 2.99 3.02 1qi1A1 GLU 89 H 0.06 0.63 0.04 -0.55 8.60 8.78 1qi1A1 GLU 89 HA 0.07 0.04 0.41 -0.75 4.29 4.06 1qi1A1 GLU 89 HB2 0.03 -0.03 0.04 -0.04 2.09 2.10 1qi1A1 GLU 89 HB3 0.05 0.07 0.08 -0.04 1.99 2.16 1qi1A1 GLU 89 HG2 0.07 0.11 -0.16 -0.04 2.34 2.32 1qi1A1 GLU 89 HG3 0.04 0.06 0.09 -0.04 2.34 2.48 1qi1A1 VAL 90 H 0.11 0.38 -0.22 -0.55 8.24 7.96 1qi1A1 VAL 90 HA 0.17 0.25 1.08 -0.75 4.13 4.87 1qi1A1 VAL 90 HB 0.45 0.01 0.18 -0.04 2.12 2.72 1qi1A1 VAL 90 HG13 0.21 0.01 -0.13 -0.04 0.97 1.02 1qi1A1 VAL 90 HG23 0.14 0.05 -0.01 -0.04 0.95 1.09 1qi1A1 ALA 91 H 0.12 0.19 -0.21 -0.55 8.40 7.96 1qi1A1 ALA 91 HA 0.12 -0.03 0.40 -0.75 4.34 4.07 1qi1A1 ALA 91 HB3 0.12 0.00 -0.00 -0.04 1.41 1.49 1qi1A1 LYS 92 H 0.11 0.32 0.02 -0.55 8.42 8.32 1qi1A1 LYS 92 HA 0.17 0.16 0.78 -0.75 4.32 4.67 1qi1A1 LYS 92 HB2 -0.07 0.13 -0.07 -0.04 1.87 1.82 1qi1A1 LYS 92 HB3 -0.04 -0.07 -0.03 -0.04 1.79 1.61 1qi1A1 LYS 92 HG2 -0.16 0.02 -0.15 -0.04 1.46 1.12 1qi1A1 LYS 92 HG3 -0.41 0.01 0.04 -0.04 1.46 1.06 1qi1A1 LYS 92 HD2 -0.23 -0.07 -0.11 -0.04 1.69 1.24 1qi1A1 LYS 92 HD3 -0.35 -0.04 -0.26 -0.04 1.68 0.99 1qi1A1 LYS 92 HE2 -1.06 0.02 0.03 -0.04 2.99 1.94 1qi1A1 LYS 92 HE3 -0.34 0.04 0.00 -0.04 2.99 2.65 1qi1A1 GLY 93 H 0.03 0.18 0.12 -0.55 8.43 8.21 1qi1A1 GLY 93 HA2 0.07 0.07 0.55 -0.51 4.01 4.19 1qi1A1 GLY 93 HA3 0.03 0.05 0.33 -0.51 4.01 3.91 1qi1A1 TYR 94 H 0.16 0.39 0.12 -0.55 8.29 8.42 1qi1A1 TYR 94 HA -0.01 0.12 0.26 -0.75 4.56 4.17 1qi1A1 TYR 94 HB2 0.00 0.03 0.07 -0.04 3.06 3.13 1qi1A1 TYR 94 HB3 -0.01 -0.03 0.14 -0.04 2.98 3.04 1qi1A1 TYR 94 HD2 -0.01 0.01 -0.09 -0.04 7.15 7.02 1qi1A1 TYR 94 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.76 1qi1A1 LYS 95 H 0.12 0.17 -0.04 -0.55 8.42 8.11 1qi1A1 LYS 95 HA -0.19 0.07 0.38 -0.75 4.32 3.83 1qi1A1 LYS 95 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 1qi1A1 LYS 95 HB3 -0.03 0.04 -0.01 -0.04 1.79 1.75 1qi1A1 LYS 95 HG2 0.08 0.02 0.03 -0.04 1.46 1.55 1qi1A1 LYS 95 HG3 0.16 -0.03 0.06 -0.04 1.46 1.61 1qi1A1 LYS 95 HD2 0.04 0.04 0.01 -0.04 1.69 1.73 1qi1A1 LYS 95 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 1qi1A1 LYS 95 HE2 0.05 -0.01 -0.00 -0.04 2.99 2.99 1qi1A1 LYS 95 HE3 0.07 0.01 -0.00 -0.04 2.99 3.02 1qi1A1 SER 96 H -0.07 0.09 -0.33 -0.55 8.46 7.60 1qi1A1 SER 96 HA -0.13 0.02 0.35 -0.75 4.49 3.98 1qi1A1 SER 96 HB2 -0.08 0.01 0.07 -0.04 3.95 3.90 1qi1A1 SER 96 HB3 -0.11 0.10 0.07 -0.04 3.93 3.95 1qi1A1 ALA 97 H -0.17 0.67 -0.20 -0.55 8.40 8.15 1qi1A1 ALA 97 HA -0.20 0.00 0.43 -0.75 4.34 3.82 1qi1A1 ALA 97 HB3 -0.14 0.02 -0.01 -0.04 1.41 1.24 1qi1A1 VAL 98 H -0.32 0.54 -0.18 -0.55 8.24 7.73 1qi1A1 VAL 98 HA -0.19 0.06 0.47 -0.75 4.13 3.71 1qi1A1 VAL 98 HB -0.24 0.15 0.13 -0.04 2.12 2.12 1qi1A1 VAL 98 HG13 -0.12 -0.01 -0.11 -0.04 0.97 0.70 1qi1A1 VAL 98 HG23 -0.66 0.08 -0.00 -0.04 0.95 0.33 1qi1A1 SER 99 H -0.17 0.46 -0.15 -0.55 8.46 8.05 1qi1A1 SER 99 HA -0.10 0.00 0.38 -0.75 4.49 4.02 1qi1A1 SER 99 HB2 -0.14 0.17 0.15 -0.04 3.95 4.08 1qi1A1 SER 99 HB3 -0.10 -0.07 0.07 -0.04 3.93 3.79 1qi1A1 GLU 100 H -0.18 0.48 -0.26 -0.55 8.60 8.09 1qi1A1 GLU 100 HA -0.18 -0.02 0.28 -0.75 4.29 3.62 1qi1A1 GLU 100 HB2 -0.30 0.12 0.15 -0.04 2.09 2.01 1qi1A1 GLU 100 HB3 -0.17 0.16 0.10 -0.04 1.99 2.04 1qi1A1 GLU 100 HG2 -0.13 -0.11 -0.02 -0.04 2.34 2.04 1qi1A1 GLU 100 HG3 -0.33 0.03 0.09 -0.04 2.34 2.08 1qi1A1 VAL 101 H -0.11 0.40 -0.30 -0.55 8.24 7.68 1qi1A1 VAL 101 HA -0.05 -0.03 0.38 -0.75 4.13 3.68 1qi1A1 VAL 101 HB -0.07 0.17 0.16 -0.04 2.12 2.33 1qi1A1 VAL 101 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.79 1qi1A1 VAL 101 HG23 -0.06 0.04 0.02 -0.04 0.95 0.91 1qi1A1 VAL 102 H -0.08 0.50 -0.11 -0.55 8.24 8.00 1qi1A1 VAL 102 HA -0.04 0.05 0.41 -0.75 4.13 3.79 1qi1A1 VAL 102 HB -0.06 0.10 0.22 -0.04 2.12 2.33 1qi1A1 VAL 102 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 1qi1A1 VAL 102 HG23 -0.05 0.02 0.03 -0.04 0.95 0.91 1qi1A1 ARG 103 H -0.07 0.80 0.04 -0.55 8.46 8.68 1qi1A1 ARG 103 HA -0.05 -0.01 0.38 -0.75 4.34 3.90 1qi1A1 ARG 103 HB2 -0.07 0.03 0.08 -0.04 1.90 1.89 1qi1A1 ARG 103 HB3 -0.07 0.09 0.05 -0.04 1.80 1.82 1qi1A1 ARG 103 HG2 -0.05 -0.01 -0.01 -0.04 1.67 1.56 1qi1A1 ARG 103 HG3 -0.06 -0.05 0.07 -0.04 1.67 1.59 1qi1A1 ARG 103 HD2 -0.07 0.01 -0.02 -0.04 3.22 3.10 1qi1A1 ARG 103 HD3 -0.05 0.02 -0.04 -0.04 3.22 3.11 1qi1A1 THR 104 H -0.04 0.36 -0.63 -0.55 8.28 7.42 1qi1A1 THR 104 HA -0.01 0.02 0.47 -0.75 4.39 4.11 1qi1A1 THR 104 HB -0.02 0.22 0.07 -0.04 4.32 4.55 1qi1A1 THR 104 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.08 1qi1A1 ALA 105 H -0.03 0.45 -0.06 -0.55 8.40 8.22 1qi1A1 ALA 105 HA -0.03 0.01 0.49 -0.75 4.34 4.06 1qi1A1 ALA 105 HB3 -0.02 0.04 0.16 -0.04 1.41 1.55 1qi1A1 GLU 106 H -0.01 0.50 -0.14 -0.55 8.60 8.40 1qi1A1 GLU 106 HA 0.04 0.02 0.32 -0.75 4.29 3.91 1qi1A1 GLU 106 HB2 -0.02 0.11 0.16 -0.04 2.09 2.29 1qi1A1 GLU 106 HB3 -0.00 -0.05 0.02 -0.04 1.99 1.92 1qi1A1 GLU 106 HG2 -0.00 -0.02 -0.00 -0.04 2.34 2.27 1qi1A1 GLU 106 HG3 -0.02 0.35 0.01 -0.04 2.34 2.64 1qi1A1 ILE 107 H -0.00 0.56 -0.11 -0.55 8.25 8.14 1qi1A1 ILE 107 HA 0.04 -0.04 0.30 -0.75 4.18 3.72 1qi1A1 ILE 107 HB 0.01 0.07 0.09 -0.04 1.89 2.03 1qi1A1 ILE 107 HG12 -0.04 -0.10 0.05 -0.04 1.49 1.36 1qi1A1 ILE 107 HG13 -0.03 0.28 0.17 -0.04 1.21 1.59 1qi1A1 ILE 107 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.81 1qi1A1 ILE 107 HD13 -0.01 -0.02 -0.00 -0.04 0.88 0.80 1qi1A1 ILE 108 H 0.02 0.55 -0.30 -0.55 8.25 7.98 1qi1A1 ILE 108 HA 0.03 -0.00 0.37 -0.75 4.18 3.83 1qi1A1 ILE 108 HB -0.02 0.08 0.20 -0.04 1.89 2.11 1qi1A1 ILE 108 HG12 0.06 -0.07 0.05 -0.04 1.49 1.48 1qi1A1 ILE 108 HG13 0.02 0.19 0.09 -0.04 1.21 1.47 1qi1A1 ILE 108 HG23 -0.07 -0.02 -0.08 -0.04 0.93 0.72 1qi1A1 ILE 108 HD13 -0.07 -0.04 -0.09 -0.04 0.88 0.64 1qi1A1 ASN 109 H 0.04 0.64 -0.03 -0.55 8.53 8.64 1qi1A1 ASN 109 HA -0.02 0.04 0.40 -0.75 4.76 4.42 1qi1A1 ASN 109 HB2 0.10 0.09 0.16 -0.04 2.88 3.19 1qi1A1 ASN 109 HB3 0.17 -0.06 -0.02 -0.04 2.79 2.84 1qi1A1 ASN 109 HD21 0.05 -0.05 -0.08 -0.04 7.03 6.91 1qi1A1 ASN 109 HD22 0.05 -0.03 -0.13 -0.04 7.74 7.60 1qi1A1 TYR 110 H 0.17 0.70 -0.04 -0.55 8.29 8.57 1qi1A1 TYR 110 HA 0.02 -0.01 0.33 -0.75 4.56 4.14 1qi1A1 TYR 110 HB2 0.00 0.04 0.03 -0.04 3.06 3.10 1qi1A1 TYR 110 HB3 0.00 0.06 0.01 -0.04 2.98 3.01 1qi1A1 TYR 110 HD2 0.00 0.02 -0.15 -0.04 7.15 6.98 1qi1A1 TYR 110 HE2 0.00 0.00 -0.04 -0.04 6.85 6.78 1qi1A1 ALA 111 H 0.12 0.66 -0.20 -0.55 8.40 8.44 1qi1A1 ALA 111 HA 0.09 -0.01 0.37 -0.75 4.34 4.04 1qi1A1 ALA 111 HB3 0.06 0.03 -0.07 -0.04 1.41 1.39 1qi1A1 ALA 112 H -0.05 0.39 -0.34 -0.55 8.40 7.85 1qi1A1 ALA 112 HA -0.06 0.05 0.37 -0.75 4.34 3.96 1qi1A1 ALA 112 HB3 -0.38 0.02 0.13 -0.04 1.41 1.14 1qi1A1 GLU 113 H -0.07 0.47 -0.08 -0.55 8.60 8.37 1qi1A1 GLU 113 HA -0.02 0.06 0.51 -0.75 4.29 4.09 1qi1A1 GLU 113 HB2 -0.16 0.05 0.08 -0.04 2.09 2.02 1qi1A1 GLU 113 HB3 -0.10 -0.04 -0.03 -0.04 1.99 1.79 1qi1A1 GLU 113 HG2 0.19 0.08 0.01 -0.04 2.34 2.58 1qi1A1 GLU 113 HG3 0.02 -0.06 -0.02 -0.04 2.34 2.24 1qi1A1 GLU 114 H -0.16 0.54 -0.13 -0.55 8.60 8.31 1qi1A1 GLU 114 HA -0.14 -0.00 0.38 -0.75 4.29 3.77 1qi1A1 GLU 114 HB2 -0.20 -0.01 0.08 -0.04 2.09 1.92 1qi1A1 GLU 114 HB3 -0.03 0.10 0.05 -0.04 1.99 2.08 1qi1A1 GLU 114 HG2 0.03 -0.08 -0.19 -0.04 2.34 2.06 1qi1A1 GLU 114 HG3 -0.05 0.06 -0.14 -0.04 2.34 2.17 1qi1A1 GLY 115 H -0.05 0.37 -0.43 -0.55 8.43 7.77 1qi1A1 GLY 115 HA2 -0.06 0.05 0.32 -0.51 4.01 3.82 1qi1A1 GLY 115 HA3 -0.01 0.11 0.22 -0.51 4.01 3.82 1qi1A1 LEU 116 H -0.08 0.28 -0.24 -0.55 8.37 7.78 1qi1A1 LEU 116 HA -0.45 0.19 0.70 -0.75 4.35 4.03 1qi1A1 LEU 116 HB2 -0.05 -0.12 0.11 -0.04 1.64 1.54 1qi1A1 LEU 116 HB3 0.02 0.03 -0.03 -0.04 1.64 1.62 1qi1A1 LEU 116 HG -0.05 0.18 0.10 -0.04 1.64 1.83 1qi1A1 LEU 116 HD13 -0.05 -0.02 -0.20 -0.04 0.93 0.61 1qi1A1 LEU 116 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.80 1qi1A1 ARG 117 H -0.15 0.31 -0.56 -0.55 8.46 7.51 1qi1A1 ARG 117 HA -0.13 0.13 0.79 -0.75 4.34 4.38 1qi1A1 ARG 117 HB2 -0.09 0.09 0.03 -0.04 1.90 1.89 1qi1A1 ARG 117 HB3 -0.08 -0.09 0.14 -0.04 1.80 1.73 1qi1A1 ARG 117 HG2 -0.08 -0.01 -0.17 -0.04 1.67 1.38 1qi1A1 ARG 117 HG3 -0.09 0.21 -0.10 -0.04 1.67 1.66 1qi1A1 ARG 117 HD2 -0.08 -0.00 -0.05 -0.04 3.22 3.04 1qi1A1 ARG 117 HD3 -0.06 -0.05 -0.01 -0.04 3.22 3.06 1qi1A1 MET 118 H -0.24 0.28 -0.32 -0.55 8.47 7.65 1qi1A1 MET 118 HA -0.09 0.01 0.65 -0.75 4.52 4.34 1qi1A1 MET 118 HB2 -0.14 0.12 0.14 -0.04 2.15 2.22 1qi1A1 MET 118 HB3 -0.14 0.01 0.07 -0.04 2.03 1.93 1qi1A1 MET 118 HG2 -0.05 0.03 -0.06 -0.04 2.63 2.51 1qi1A1 MET 118 HG3 -0.06 -0.04 0.04 -0.04 2.56 2.45 1qi1A1 MET 118 HE3 -0.08 -0.03 -0.05 -0.04 2.10 1.90 1qi1A1 GLU 119 H -0.06 0.13 0.18 -0.55 8.60 8.30 1qi1A1 GLU 119 HA -0.07 0.25 1.11 -0.75 4.29 4.83 1qi1A1 GLU 119 HB2 -0.03 -0.09 0.13 -0.04 2.09 2.06 1qi1A1 GLU 119 HB3 -0.06 0.02 -0.12 -0.04 1.99 1.78 1qi1A1 GLU 119 HG2 -0.05 0.02 0.09 -0.04 2.34 2.36 1qi1A1 GLU 119 HG3 -0.03 0.09 -0.05 -0.04 2.34 2.32 1qi1A1 GLY 120 H -0.02 0.04 0.17 -0.55 8.43 8.07 1qi1A1 GLY 120 HA2 -0.00 0.16 0.75 -0.51 4.01 4.40 1qi1A1 GLY 120 HA3 0.00 0.12 0.53 -0.51 4.01 4.15 1qi1A1 GLU 121 H 0.01 0.53 0.39 -0.55 8.60 8.98 1qi1A1 GLU 121 HA 0.00 0.09 0.69 -0.75 4.29 4.32 1qi1A1 GLU 121 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.10 1qi1A1 GLU 121 HB3 -0.00 0.11 -0.05 -0.04 1.99 2.00 1qi1A1 GLU 121 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 1qi1A1 GLU 121 HG3 0.00 -0.05 -0.07 -0.04 2.34 2.18 1qi1A1 VAL 122 H -0.00 0.23 0.21 -0.55 8.24 8.13 1qi1A1 VAL 122 HA -0.01 0.33 1.03 -0.75 4.13 4.72 1qi1A1 VAL 122 HB -0.00 -0.03 0.11 -0.04 2.12 2.16 1qi1A1 VAL 122 HG13 -0.02 -0.00 -0.11 -0.04 0.97 0.79 1qi1A1 VAL 122 HG23 0.02 0.00 -0.09 -0.04 0.95 0.84 1qi1A1 LEU 123 H -0.04 0.38 0.32 -0.55 8.37 8.49 1qi1A1 LEU 123 HA -0.02 0.22 1.08 -0.75 4.35 4.88 1qi1A1 LEU 123 HB2 -0.03 -0.04 0.04 -0.04 1.64 1.56 1qi1A1 LEU 123 HB3 -0.02 0.01 0.06 -0.04 1.64 1.66 1qi1A1 LEU 123 HG -0.02 0.09 -0.13 -0.04 1.64 1.54 1qi1A1 LEU 123 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 1qi1A1 LEU 123 HD23 -0.01 0.05 -0.35 -0.04 0.89 0.55 1qi1A1 GLU 124 H -0.01 0.18 0.18 -0.55 8.60 8.40 1qi1A1 GLU 124 HA -0.04 0.26 0.97 -0.75 4.29 4.73 1qi1A1 GLU 124 HB2 0.00 -0.04 0.15 -0.04 2.09 2.16 1qi1A1 GLU 124 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.91 1qi1A1 GLU 124 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.27 1qi1A1 GLU 124 HG3 -0.01 0.02 0.00 -0.04 2.34 2.32 1qi1A1 GLY 125 H -0.04 0.77 0.40 -0.55 8.43 9.02 1qi1A1 GLY 125 HA2 0.01 -0.01 0.41 -0.51 4.01 3.91 1qi1A1 GLY 125 HA3 -0.01 0.32 0.47 -0.51 4.01 4.28 1qi1A1 GLY 126 H 0.00 0.16 -0.22 -0.55 8.43 7.83 1qi1A1 GLY 126 HA2 0.02 0.07 0.03 -0.51 4.01 3.62 1qi1A1 GLY 126 HA3 0.01 0.05 0.19 -0.51 4.01 3.75 1qi1A1 SER 127 H 0.04 0.37 -0.50 -0.55 8.46 7.83 1qi1A1 SER 127 HA 0.03 0.07 0.52 -0.75 4.49 4.35 1qi1A1 SER 127 HB2 0.07 0.11 0.02 -0.04 3.95 4.10 1qi1A1 SER 127 HB3 0.05 -0.01 0.05 -0.04 3.93 3.98 1qi1A1 PHE 128 H 0.16 0.29 -0.24 -0.55 8.34 8.00 1qi1A1 PHE 128 HA -0.01 0.17 0.87 -0.75 4.62 4.91 1qi1A1 PHE 128 HB2 -0.01 -0.02 0.01 -0.04 3.15 3.09 1qi1A1 PHE 128 HB3 -0.01 0.04 0.10 -0.04 3.06 3.15 1qi1A1 PHE 128 HD2 -0.01 -0.00 -0.10 -0.04 7.28 7.13 1qi1A1 PHE 128 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.30 1qi1A1 PHE 128 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.25 1qi1A1 GLU 129 H 0.14 0.58 0.14 -0.55 8.60 8.92 1qi1A1 GLU 129 HA -0.02 0.13 0.57 -0.75 4.29 4.21 1qi1A1 GLU 129 HB2 0.03 -0.06 0.06 -0.04 2.09 2.08 1qi1A1 GLU 129 HB3 0.09 0.16 -0.18 -0.04 1.99 2.01 1qi1A1 GLU 129 HG2 0.20 0.07 -0.02 -0.04 2.34 2.55 1qi1A1 GLU 129 HG3 0.08 -0.24 -0.07 -0.04 2.34 2.07 1qi1A1 ALA 130 H -0.01 0.23 0.08 -0.55 8.40 8.16 1qi1A1 ALA 130 HA 0.00 0.09 0.35 -0.75 4.34 4.03 1qi1A1 ALA 130 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 1qi1A1 ALA 131 H 0.01 0.10 -0.22 -0.55 8.40 7.75 1qi1A1 ALA 131 HA 0.01 0.07 0.37 -0.75 4.34 4.03 1qi1A1 ALA 131 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 1qi1A1 SER 132 H 0.03 0.69 -0.47 -0.55 8.46 8.17 1qi1A1 SER 132 HA 0.01 0.18 0.85 -0.75 4.49 4.76 1qi1A1 SER 132 HB2 0.04 0.16 0.04 -0.04 3.95 4.16 1qi1A1 SER 132 HB3 0.01 -0.05 0.18 -0.04 3.93 4.03 1qi1A1 LYS 133 H 0.01 0.54 -0.17 -0.55 8.42 8.24 1qi1A1 LYS 133 HA -0.00 -0.13 0.38 -0.75 4.32 3.82 1qi1A1 LYS 133 HB2 -0.00 -0.04 0.12 -0.04 1.87 1.91 1qi1A1 LYS 133 HB3 0.00 0.11 0.19 -0.04 1.79 2.05 1qi1A1 LYS 133 HG2 0.00 0.05 0.08 -0.04 1.46 1.55 1qi1A1 LYS 133 HG3 -0.00 -0.01 -0.16 -0.04 1.46 1.25 1qi1A1 LYS 133 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 1qi1A1 LYS 133 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 1qi1A1 LYS 133 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1qi1A1 LYS 133 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1qi1A1 LYS 134 H -0.01 0.14 -0.28 -0.55 8.42 7.72 1qi1A1 LYS 134 HA -0.02 0.15 0.66 -0.75 4.32 4.35 1qi1A1 LYS 134 HB2 -0.00 0.01 0.07 -0.04 1.87 1.90 1qi1A1 LYS 134 HB3 -0.00 0.13 0.26 -0.04 1.79 2.13 1qi1A1 LYS 134 HG2 -0.00 0.00 -0.06 -0.04 1.46 1.36 1qi1A1 LYS 134 HG3 -0.00 -0.04 -0.02 -0.04 1.46 1.36 1qi1A1 LYS 134 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 1qi1A1 LYS 134 HD3 0.01 0.27 0.11 -0.04 1.68 2.02 1qi1A1 LYS 134 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1qi1A1 LYS 134 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1qi1A1 LYS 135 H -0.04 0.40 -0.36 -0.55 8.42 7.87 1qi1A1 LYS 135 HA -0.11 0.23 0.92 -0.75 4.32 4.60 1qi1A1 LYS 135 HB2 -0.03 -0.07 0.02 -0.04 1.87 1.75 1qi1A1 LYS 135 HB3 -0.04 0.09 0.23 -0.04 1.79 2.03 1qi1A1 LYS 135 HG2 -0.07 0.01 -0.22 -0.04 1.46 1.14 1qi1A1 LYS 135 HG3 -0.06 0.02 -0.09 -0.04 1.46 1.30 1qi1A1 LYS 135 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.58 1qi1A1 LYS 135 HD3 -0.03 0.02 -0.08 -0.04 1.68 1.55 1qi1A1 LYS 135 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1qi1A1 LYS 135 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1qi1A1 ILE 136 H -0.34 0.62 0.44 -0.55 8.25 8.43 1qi1A1 ILE 136 HA -0.14 0.31 1.20 -0.75 4.18 4.80 1qi1A1 ILE 136 HB -0.18 -0.00 0.07 -0.04 1.89 1.74 1qi1A1 ILE 136 HG12 -0.79 0.05 0.07 -0.04 1.49 0.78 1qi1A1 ILE 136 HG13 -0.88 -0.04 -0.10 -0.04 1.21 0.16 1qi1A1 ILE 136 HG23 -0.14 -0.02 -0.18 -0.04 0.93 0.56 1qi1A1 ILE 136 HD13 -0.23 -0.01 -0.07 -0.04 0.88 0.54 1qi1A1 ALA 137 H -0.10 0.37 0.31 -0.55 8.40 8.43 1qi1A1 ALA 137 HA -0.06 0.27 1.02 -0.75 4.34 4.81 1qi1A1 ALA 137 HB3 -0.04 -0.01 -0.03 -0.04 1.41 1.30 1qi1A1 VAL 138 H 0.04 0.68 0.28 -0.55 8.24 8.69 1qi1A1 VAL 138 HA 0.03 0.09 0.79 -0.75 4.13 4.29 1qi1A1 VAL 138 HB 0.14 0.01 0.31 -0.04 2.12 2.54 1qi1A1 VAL 138 HG13 0.07 0.00 -0.06 -0.04 0.97 0.94 1qi1A1 VAL 138 HG23 0.24 -0.01 0.01 -0.04 0.95 1.15 1qi1A1 VAL 139 H 0.01 0.76 0.42 -0.55 8.24 8.88 1qi1A1 VAL 139 HA 0.02 0.23 0.98 -0.75 4.13 4.61 1qi1A1 VAL 139 HB 0.01 -0.05 0.22 -0.04 2.12 2.26 1qi1A1 VAL 139 HG13 0.01 0.01 -0.23 -0.04 0.97 0.72 1qi1A1 VAL 139 HG23 -0.00 -0.00 -0.16 -0.04 0.95 0.75 1qi1A1 ARG 140 H 0.02 0.57 0.43 -0.55 8.46 8.94 1qi1A1 ARG 140 HA 0.02 0.08 1.02 -0.75 4.34 4.71 1qi1A1 ARG 140 HB2 0.03 0.01 0.11 -0.04 1.90 2.01 1qi1A1 ARG 140 HB3 0.04 0.12 0.09 -0.04 1.80 2.02 1qi1A1 ARG 140 HG2 0.03 -0.02 -0.04 -0.04 1.67 1.60 1qi1A1 ARG 140 HG3 0.03 -0.10 -0.39 -0.04 1.67 1.17 1qi1A1 ARG 140 HD2 0.03 -0.07 -0.05 -0.04 3.22 3.09 1qi1A1 ARG 140 HD3 0.03 0.02 -0.00 -0.04 3.22 3.23 1qi1A1 ARG 141 H 0.03 0.08 0.13 -0.55 8.46 8.15 1qi1A1 ARG 141 HA 0.03 0.18 0.71 -0.75 4.34 4.51 1qi1A1 ARG 141 HB2 0.03 -0.04 0.07 -0.04 1.90 1.92 1qi1A1 ARG 141 HB3 0.04 0.11 0.06 -0.04 1.80 1.97 1qi1A1 ARG 141 HG2 0.02 0.07 -0.03 -0.04 1.67 1.68 1qi1A1 ARG 141 HG3 0.01 -0.09 -0.06 -0.04 1.67 1.49 1qi1A1 ARG 141 HD2 -0.01 -0.04 -0.09 -0.04 3.22 3.04 1qi1A1 ARG 141 HD3 0.01 0.11 -0.06 -0.04 3.22 3.24 1qi1A1 GLU 142 H 0.03 0.63 0.29 -0.55 8.60 9.00 1qi1A1 GLU 142 HA 0.04 0.18 0.63 -0.75 4.29 4.38 1qi1A1 GLU 142 HB2 0.02 -0.13 -0.18 -0.04 2.09 1.76 1qi1A1 GLU 142 HB3 0.02 0.13 0.01 -0.04 1.99 2.11 1qi1A1 GLU 142 HG2 0.02 0.09 0.08 -0.04 2.34 2.48 1qi1A1 GLU 142 HG3 0.02 -0.02 -0.36 -0.04 2.34 1.94 1qi1A1 PRO 143 HA 0.02 0.21 0.64 -0.51 4.44 4.81 1qi1A1 PRO 143 HB2 0.05 -0.11 -0.24 -0.04 2.28 1.93 1qi1A1 PRO 143 HB3 0.04 0.10 -0.35 -0.04 2.02 1.77 1qi1A1 PRO 143 HG2 0.03 -0.07 -0.03 -0.04 2.03 1.92 1qi1A1 PRO 143 HG3 0.02 0.15 0.05 -0.04 2.03 2.21 1qi1A1 PRO 143 HD2 0.01 -0.00 0.23 -0.04 3.68 3.88 1qi1A1 PRO 143 HD3 0.01 0.33 0.21 -0.04 3.65 4.15 1qi1A1 VAL 144 H 0.01 0.32 0.10 -0.55 8.24 8.12 1qi1A1 VAL 144 HA 0.04 0.13 0.60 -0.75 4.13 4.14 1qi1A1 VAL 144 HB 0.09 0.02 -0.02 -0.04 2.12 2.17 1qi1A1 VAL 144 HG13 0.08 0.02 -0.30 -0.04 0.97 0.73 1qi1A1 VAL 144 HG23 0.03 0.03 -0.18 -0.04 0.95 0.78 1qi1A1 GLY 145 H 0.03 0.09 -0.13 -0.55 8.43 7.88 1qi1A1 GLY 145 HA2 0.03 0.05 0.22 -0.51 4.01 3.80 1qi1A1 GLY 145 HA3 0.01 0.19 0.95 -0.51 4.01 4.65 1qi1A1 LEU 146 H -0.02 0.25 0.16 -0.55 8.37 8.21 1qi1A1 LEU 146 HA -0.03 0.16 0.86 -0.75 4.35 4.58 1qi1A1 LEU 146 HB2 -0.08 -0.02 0.02 -0.04 1.64 1.52 1qi1A1 LEU 146 HB3 -0.11 0.13 0.23 -0.04 1.64 1.85 1qi1A1 LEU 146 HG -0.16 -0.03 -0.38 -0.04 1.64 1.03 1qi1A1 LEU 146 HD13 -0.05 0.00 -0.22 -0.04 0.93 0.62 1qi1A1 LEU 146 HD23 -0.42 0.01 -0.26 -0.04 0.89 0.18 1qi1A1 VAL 147 H -0.01 0.73 0.32 -0.55 8.24 8.73 1qi1A1 VAL 147 HA 0.10 0.21 0.99 -0.75 4.13 4.68 1qi1A1 VAL 147 HB 0.01 0.05 0.06 -0.04 2.12 2.20 1qi1A1 VAL 147 HG13 0.08 -0.02 -0.27 -0.04 0.97 0.72 1qi1A1 VAL 147 HG23 -0.05 0.00 -0.21 -0.04 0.95 0.65 1qi1A1 LEU 148 H 0.12 0.68 0.32 -0.55 8.37 8.94 1qi1A1 LEU 148 HA 0.09 0.17 1.00 -0.75 4.35 4.85 1qi1A1 LEU 148 HB2 0.03 0.00 0.05 -0.04 1.64 1.69 1qi1A1 LEU 148 HB3 0.08 0.02 0.26 -0.04 1.64 1.95 1qi1A1 LEU 148 HG 0.13 -0.04 -0.29 -0.04 1.64 1.39 1qi1A1 LEU 148 HD13 0.16 0.05 -0.03 -0.04 0.93 1.07 1qi1A1 LEU 148 HD23 0.08 0.02 -0.18 -0.04 0.89 0.78 1qi1A1 ALA 149 H 0.14 0.44 0.24 -0.55 8.40 8.66 1qi1A1 ALA 149 HA 0.17 0.37 1.07 -0.75 4.34 5.20 1qi1A1 ALA 149 HB3 0.12 -0.02 -0.04 -0.04 1.41 1.43 1qi1A1 ILE 150 H 0.20 0.68 0.30 -0.55 8.25 8.89 1qi1A1 ILE 150 HA 0.19 0.35 1.01 -0.75 4.18 4.98 1qi1A1 ILE 150 HB 0.39 -0.10 0.20 -0.04 1.89 2.33 1qi1A1 ILE 150 HG12 0.16 0.04 -0.11 -0.04 1.49 1.53 1qi1A1 ILE 150 HG13 0.20 -0.02 -0.49 -0.04 1.21 0.86 1qi1A1 ILE 150 HG23 0.25 0.02 -0.09 -0.04 0.93 1.08 1qi1A1 ILE 150 HD13 0.20 -0.02 -0.15 -0.04 0.88 0.86 1qi1A1 SER 151 H 0.27 0.16 0.09 -0.55 8.46 8.44 1qi1A1 SER 151 HA 0.07 0.21 0.75 -0.75 4.49 4.76 1qi1A1 SER 151 HB2 0.16 0.02 -0.09 -0.04 3.95 4.00 1qi1A1 SER 151 HB3 0.24 0.00 -0.25 -0.04 3.93 3.88 1qi1A1 PRO 152 HA 0.04 0.12 0.64 -0.51 4.44 4.73 1qi1A1 PRO 152 HB2 -0.09 -0.18 0.05 -0.04 2.28 2.02 1qi1A1 PRO 152 HB3 -0.10 0.19 -0.04 -0.04 2.02 2.03 1qi1A1 PRO 152 HG2 0.01 -0.27 -0.14 -0.04 2.03 1.58 1qi1A1 PRO 152 HG3 -0.09 0.08 -0.01 -0.04 2.03 1.96 1qi1A1 PRO 152 HD2 0.05 0.12 0.11 -0.04 3.68 3.92 1qi1A1 PRO 152 HD3 -0.05 0.26 0.19 -0.04 3.65 4.00 1qi1A1 PHE 153 H 0.22 0.11 0.18 -0.55 8.34 8.30 1qi1A1 PHE 153 HA 0.11 0.21 0.57 -0.75 4.62 4.76 1qi1A1 PHE 153 HB2 0.10 0.17 0.19 -0.04 3.15 3.57 1qi1A1 PHE 153 HB3 0.08 -0.10 0.19 -0.04 3.06 3.18 1qi1A1 PHE 153 HD2 0.13 -0.00 -0.05 -0.04 7.28 7.32 1qi1A1 PHE 153 HE2 0.13 0.06 0.04 -0.04 7.38 7.57 1qi1A1 PHE 153 HZ 0.26 0.08 0.08 -0.04 7.32 7.69 1qi1A1 ASN 154 H -0.64 0.02 -0.08 -0.55 8.53 7.29 1qi1A1 ASN 154 HA 0.07 0.21 0.67 -0.75 4.76 4.96 1qi1A1 ASN 154 HB2 0.40 0.06 0.14 -0.04 2.88 3.44 1qi1A1 ASN 154 HB3 -0.43 0.07 0.16 -0.04 2.79 2.54 1qi1A1 ASN 154 HD21 -0.09 -0.11 -0.01 -0.04 7.03 6.78 1qi1A1 ASN 154 HD22 -0.11 0.42 0.16 -0.04 7.74 8.17 1qi1A1 TYR 155 H 0.14 0.14 -0.56 -0.55 8.29 7.46 1qi1A1 TYR 155 HA -0.05 0.12 0.58 -0.75 4.56 4.45 1qi1A1 TYR 155 HB2 -0.04 0.06 0.04 -0.04 3.06 3.08 1qi1A1 TYR 155 HB3 -0.04 -0.25 0.13 -0.04 2.98 2.78 1qi1A1 TYR 155 HD2 -0.09 -0.36 -1.50 -0.04 7.15 5.16 1qi1A1 TYR 155 HE2 -0.09 0.03 -0.04 -0.04 6.85 6.71 1qi1A1 PRO 156 HA 0.17 0.19 0.34 -0.51 4.44 4.63 1qi1A1 PRO 156 HB2 0.14 0.02 0.01 -0.04 2.28 2.40 1qi1A1 PRO 156 HB3 0.14 0.13 0.15 -0.04 2.02 2.40 1qi1A1 PRO 156 HG2 0.07 -0.12 -0.01 -0.04 2.03 1.93 1qi1A1 PRO 156 HG3 0.10 0.05 0.08 -0.04 2.03 2.21 1qi1A1 PRO 156 HD2 0.04 0.08 -0.13 -0.04 3.68 3.63 1qi1A1 PRO 156 HD3 0.13 0.46 -0.23 -0.04 3.65 3.96 1qi1A1 VAL 157 H 0.07 0.02 -0.37 -0.55 8.24 7.40 1qi1A1 VAL 157 HA 0.11 0.22 0.74 -0.75 4.13 4.46 1qi1A1 VAL 157 HB -0.00 -0.05 0.00 -0.04 2.12 2.02 1qi1A1 VAL 157 HG13 0.02 0.01 -0.14 -0.04 0.97 0.83 1qi1A1 VAL 157 HG23 0.07 0.02 -0.18 -0.04 0.95 0.82 1qi1A1 ASN 158 H 0.01 0.08 -0.04 -0.55 8.53 8.03 1qi1A1 ASN 158 HA 0.01 0.07 0.31 -0.75 4.76 4.40 1qi1A1 ASN 158 HB2 -0.06 0.07 0.11 -0.04 2.88 2.96 1qi1A1 ASN 158 HB3 0.10 -0.00 0.08 -0.04 2.79 2.93 1qi1A1 ASN 158 HD21 -0.01 0.02 -0.12 -0.04 7.03 6.88 1qi1A1 ASN 158 HD22 -0.01 -0.02 -0.13 -0.04 7.74 7.54 1qi1A1 LEU 159 H 0.14 0.40 -0.18 -0.55 8.37 8.18 1qi1A1 LEU 159 HA 0.06 0.09 0.56 -0.75 4.35 4.30 1qi1A1 LEU 159 HB2 0.11 0.13 0.13 -0.04 1.64 1.96 1qi1A1 LEU 159 HB3 0.05 0.05 0.14 -0.04 1.64 1.84 1qi1A1 LEU 159 HG -0.01 0.07 0.01 -0.04 1.64 1.67 1qi1A1 LEU 159 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.78 1qi1A1 LEU 159 HD23 -0.16 -0.03 -0.04 -0.04 0.89 0.62 1qi1A1 ALA 160 H 0.03 0.30 -0.77 -0.55 8.40 7.41 1qi1A1 ALA 160 HA -0.02 0.18 0.69 -0.75 4.34 4.44 1qi1A1 ALA 160 HB3 -0.29 0.08 0.05 -0.04 1.41 1.20 1qi1A1 GLY 161 H -0.02 0.48 0.14 -0.55 8.43 8.48 1qi1A1 GLY 161 HA2 0.01 0.04 0.47 -0.51 4.01 4.02 1qi1A1 GLY 161 HA3 0.03 0.10 0.34 -0.51 4.01 3.97 1qi1A1 SER 162 H 0.02 0.31 -0.21 -0.55 8.46 8.04 1qi1A1 SER 162 HA 0.04 0.04 0.27 -0.75 4.49 4.08 1qi1A1 SER 162 HB2 0.05 -0.03 0.03 -0.04 3.95 3.96 1qi1A1 SER 162 HB3 0.03 0.04 0.09 -0.04 3.93 4.05 1qi1A1 LYS 163 H 0.01 0.13 -0.97 -0.55 8.42 7.04 1qi1A1 LYS 163 HA 0.05 0.19 0.70 -0.75 4.32 4.50 1qi1A1 LYS 163 HB2 0.02 0.08 -0.04 -0.04 1.87 1.90 1qi1A1 LYS 163 HB3 0.06 0.01 -0.14 -0.04 1.79 1.69 1qi1A1 LYS 163 HG2 0.10 0.02 -0.19 -0.04 1.46 1.35 1qi1A1 LYS 163 HG3 0.07 -0.11 -0.36 -0.04 1.46 1.02 1qi1A1 LYS 163 HD2 0.09 -0.01 -0.10 -0.04 1.69 1.63 1qi1A1 LYS 163 HD3 0.13 0.02 -0.07 -0.04 1.68 1.72 1qi1A1 LYS 163 HE2 0.08 0.14 -0.21 -0.04 2.99 2.96 1qi1A1 LYS 163 HE3 0.10 -0.05 -0.40 -0.04 2.99 2.61 1qi1A1 ILE 164 H -0.02 0.43 0.08 -0.55 8.25 8.19 1qi1A1 ILE 164 HA 0.00 0.09 0.39 -0.75 4.18 3.90 1qi1A1 ILE 164 HB -0.01 -0.09 0.14 -0.04 1.89 1.88 1qi1A1 ILE 164 HG12 -0.10 -0.02 -0.04 -0.04 1.49 1.29 1qi1A1 ILE 164 HG13 -0.18 0.28 0.04 -0.04 1.21 1.31 1qi1A1 ILE 164 HG23 -0.24 -0.00 -0.18 -0.04 0.93 0.47 1qi1A1 ILE 164 HD13 -0.47 -0.04 -0.14 -0.04 0.88 0.18 1qi1A1 ALA 165 H 0.07 0.42 0.04 -0.55 8.40 8.39 1qi1A1 ALA 165 HA 0.13 0.02 0.39 -0.75 4.34 4.12 1qi1A1 ALA 165 HB3 0.07 0.02 0.05 -0.04 1.41 1.51 1qi1A1 PRO 166 HA 0.05 0.07 0.31 -0.51 4.44 4.36 1qi1A1 PRO 166 HB2 0.03 0.12 -0.21 -0.04 2.28 2.18 1qi1A1 PRO 166 HB3 0.04 0.04 -0.08 -0.04 2.02 1.98 1qi1A1 PRO 166 HG2 0.06 0.18 -0.05 -0.04 2.03 2.18 1qi1A1 PRO 166 HG3 0.07 -0.07 -0.01 -0.04 2.03 1.97 1qi1A1 PRO 166 HD2 0.05 0.09 -0.66 -0.04 3.68 3.12 1qi1A1 PRO 166 HD3 0.06 0.05 -0.07 -0.04 3.65 3.64 1qi1A1 ALA 167 H 0.04 0.26 -0.60 -0.55 8.40 7.56 1qi1A1 ALA 167 HA -0.01 0.12 0.42 -0.75 4.34 4.11 1qi1A1 ALA 167 HB3 -0.00 0.01 0.00 -0.04 1.41 1.38 1qi1A1 LEU 168 H 0.12 0.53 -0.02 -0.55 8.37 8.45 1qi1A1 LEU 168 HA 0.36 0.26 0.44 -0.75 4.35 4.65 1qi1A1 LEU 168 HB2 0.25 -0.02 0.09 -0.04 1.64 1.93 1qi1A1 LEU 168 HB3 0.54 -0.04 -0.03 -0.04 1.64 2.07 1qi1A1 LEU 168 HG 0.09 0.10 -0.00 -0.04 1.64 1.79 1qi1A1 LEU 168 HD13 0.12 -0.06 -0.10 -0.04 0.93 0.85 1qi1A1 LEU 168 HD23 -0.09 0.04 -0.04 -0.04 0.89 0.76 1qi1A1 ILE 169 H 0.14 0.49 -0.16 -0.55 8.25 8.18 1qi1A1 ILE 169 HA 0.08 -0.03 0.25 -0.75 4.18 3.73 1qi1A1 ILE 169 HB 0.07 -0.07 -0.01 -0.04 1.89 1.83 1qi1A1 ILE 169 HG12 0.03 0.03 0.06 -0.04 1.49 1.56 1qi1A1 ILE 169 HG13 0.13 0.05 -0.18 -0.04 1.21 1.17 1qi1A1 ILE 169 HG23 0.06 0.07 -0.06 -0.04 0.93 0.96 1qi1A1 ILE 169 HD13 0.05 -0.03 0.02 -0.04 0.88 0.88 1qi1A1 ALA 170 H 0.10 0.25 -0.51 -0.55 8.40 7.70 1qi1A1 ALA 170 HA 0.20 0.07 0.41 -0.75 4.34 4.27 1qi1A1 ALA 170 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 1qi1A1 GLY 171 H 0.11 0.36 -0.30 -0.55 8.43 8.05 1qi1A1 GLY 171 HA2 -0.15 0.04 0.19 -0.51 4.01 3.58 1qi1A1 GLY 171 HA3 -0.04 0.15 0.90 -0.51 4.01 4.50 1qi1A1 ASN 172 H 0.18 0.30 0.14 -0.55 8.53 8.60 1qi1A1 ASN 172 HA 0.11 0.10 0.77 -0.75 4.76 4.99 1qi1A1 ASN 172 HB2 0.07 0.00 -0.11 -0.04 2.88 2.79 1qi1A1 ASN 172 HB3 0.03 0.03 0.06 -0.04 2.79 2.87 1qi1A1 ASN 172 HD21 -0.01 0.33 0.16 -0.04 7.03 7.46 1qi1A1 ASN 172 HD22 0.04 0.50 0.24 -0.04 7.74 8.47 1qi1A1 VAL 173 H 0.02 0.62 0.45 -0.55 8.24 8.78 1qi1A1 VAL 173 HA -0.19 0.21 0.94 -0.75 4.13 4.35 1qi1A1 VAL 173 HB -0.14 0.06 0.17 -0.04 2.12 2.16 1qi1A1 VAL 173 HG13 -0.14 0.02 -0.08 -0.04 0.97 0.73 1qi1A1 VAL 173 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.75 1qi1A1 ILE 174 H -0.14 0.73 0.40 -0.55 8.25 8.69 1qi1A1 ILE 174 HA -0.04 0.35 1.24 -0.75 4.18 4.96 1qi1A1 ILE 174 HB -0.02 0.02 0.11 -0.04 1.89 1.96 1qi1A1 ILE 174 HG12 -0.00 0.13 -0.46 -0.04 1.49 1.12 1qi1A1 ILE 174 HG13 0.01 0.00 -0.10 -0.04 1.21 1.08 1qi1A1 ILE 174 HG23 -0.13 -0.07 -0.19 -0.04 0.93 0.50 1qi1A1 ILE 174 HD13 0.01 0.03 -0.14 -0.04 0.88 0.74 1qi1A1 ALA 175 H -0.01 0.54 0.25 -0.55 8.40 8.63 1qi1A1 ALA 175 HA -0.13 0.11 0.74 -0.75 4.34 4.31 1qi1A1 ALA 175 HB3 0.12 -0.01 -0.00 -0.04 1.41 1.48 1qi1A1 PHE 176 H -0.18 1.06 0.42 -0.55 8.34 9.10 1qi1A1 PHE 176 HA -0.05 0.19 0.90 -0.75 4.62 4.91 1qi1A1 PHE 176 HB2 -0.19 -0.02 0.06 -0.04 3.15 2.96 1qi1A1 PHE 176 HB3 -0.31 -0.04 0.18 -0.04 3.06 2.85 1qi1A1 PHE 176 HD2 0.09 0.08 -0.01 -0.04 7.28 7.40 1qi1A1 PHE 176 HE2 0.10 0.01 -0.02 -0.04 7.38 7.43 1qi1A1 PHE 176 HZ 0.08 0.19 0.08 -0.04 7.32 7.62 1qi1A1 LYS 177 H 0.16 0.85 0.38 -0.55 8.42 9.25 1qi1A1 LYS 177 HA -0.24 0.34 1.03 -0.75 4.32 4.69 1qi1A1 LYS 177 HB2 -0.01 -0.06 -0.06 -0.04 1.87 1.70 1qi1A1 LYS 177 HB3 0.06 0.07 0.14 -0.04 1.79 2.02 1qi1A1 LYS 177 HG2 0.05 -0.08 -0.07 -0.04 1.46 1.31 1qi1A1 LYS 177 HG3 0.02 -0.02 -0.08 -0.04 1.46 1.34 1qi1A1 LYS 177 HD2 -0.08 0.23 0.04 -0.04 1.69 1.84 1qi1A1 LYS 177 HD3 -0.03 -0.09 -0.18 -0.04 1.68 1.34 1qi1A1 LYS 177 HE2 -0.01 -0.03 -0.11 -0.04 2.99 2.79 1qi1A1 LYS 177 HE3 0.02 -0.11 -0.16 -0.04 2.99 2.70 1qi1A1 PRO 178 HA -0.10 0.08 0.54 -0.51 4.44 4.45 1qi1A1 PRO 178 HB2 -0.10 0.12 -0.07 -0.04 2.28 2.19 1qi1A1 PRO 178 HB3 -0.46 0.00 0.08 -0.04 2.02 1.60 1qi1A1 PRO 178 HG2 -0.21 -0.04 -0.06 -0.04 2.03 1.68 1qi1A1 PRO 178 HG3 -0.33 -0.03 -0.04 -0.04 2.03 1.59 1qi1A1 PRO 178 HD2 -0.40 0.33 0.24 -0.04 3.68 3.81 1qi1A1 PRO 178 HD3 -1.36 0.10 -0.15 -0.04 3.65 2.19 1qi1A1 PRO 179 HA 0.05 0.05 0.49 -0.51 4.44 4.52 1qi1A1 PRO 179 HB2 0.14 -0.10 -0.09 -0.04 2.28 2.19 1qi1A1 PRO 179 HB3 0.13 0.10 -0.02 -0.04 2.02 2.18 1qi1A1 PRO 179 HG2 0.11 -0.09 -0.38 -0.04 2.03 1.63 1qi1A1 PRO 179 HG3 0.16 0.13 -0.43 -0.04 2.03 1.86 1qi1A1 PRO 179 HD2 0.08 0.04 0.03 -0.04 3.68 3.80 1qi1A1 PRO 179 HD3 0.11 0.33 -0.13 -0.04 3.65 3.92 1qi1A1 THR 180 H 0.03 0.11 0.11 -0.55 8.28 7.99 1qi1A1 THR 180 HA -0.00 0.07 0.35 -0.75 4.39 4.05 1qi1A1 THR 180 HB 0.01 -0.03 0.12 -0.04 4.32 4.38 1qi1A1 THR 180 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.09 1qi1A1 GLN 181 H 0.04 0.09 -0.17 -0.55 8.47 7.88 1qi1A1 GLN 181 HA 0.03 0.08 0.69 -0.75 4.36 4.40 1qi1A1 GLN 181 HB2 0.00 -0.06 0.15 -0.04 2.15 2.20 1qi1A1 GLN 181 HB3 0.05 -0.04 0.23 -0.04 2.02 2.23 1qi1A1 GLN 181 HG2 -0.02 0.02 0.14 -0.04 2.40 2.50 1qi1A1 GLN 181 HG3 0.08 0.10 0.01 -0.04 2.39 2.54 1qi1A1 GLN 181 HE21 0.05 0.14 0.27 -0.04 6.97 7.40 1qi1A1 GLN 181 HE22 0.07 0.84 0.37 -0.04 7.69 8.93 1qi1A1 GLY 182 H 0.03 -0.00 0.19 -0.55 8.43 8.10 1qi1A1 GLY 182 HA2 0.07 -0.08 0.28 -0.51 4.01 3.77 1qi1A1 GLY 182 HA3 0.11 0.29 0.80 -0.51 4.01 4.70 1qi1A1 SER 183 H -0.00 0.22 0.11 -0.55 8.46 8.24 1qi1A1 SER 183 HA -0.04 0.16 0.53 -0.75 4.49 4.39 1qi1A1 SER 183 HB2 -0.02 0.14 0.18 -0.04 3.95 4.21 1qi1A1 SER 183 HB3 -0.04 -0.05 -0.03 -0.04 3.93 3.77 1qi1A1 ILE 184 H -0.08 0.05 -0.10 -0.55 8.25 7.57 1qi1A1 ILE 184 HA -0.44 0.19 0.56 -0.75 4.18 3.74 1qi1A1 ILE 184 HB -0.15 -0.06 0.05 -0.04 1.89 1.69 1qi1A1 ILE 184 HG12 -0.46 0.06 -0.11 -0.04 1.49 0.94 1qi1A1 ILE 184 HG13 -0.12 -0.06 -0.07 -0.04 1.21 0.92 1qi1A1 ILE 184 HG23 -0.66 0.03 -0.17 -0.04 0.93 0.09 1qi1A1 ILE 184 HD13 0.06 0.02 -0.20 -0.04 0.88 0.72 1qi1A1 SER 185 H -0.05 0.07 -0.18 -0.55 8.46 7.75 1qi1A1 SER 185 HA -0.01 0.06 0.27 -0.75 4.49 4.06 1qi1A1 SER 185 HB2 0.05 0.17 0.03 -0.04 3.95 4.16 1qi1A1 SER 185 HB3 0.04 0.01 -0.05 -0.04 3.93 3.90 1qi1A1 GLY 186 H 0.04 0.33 -0.40 -0.55 8.43 7.86 1qi1A1 GLY 186 HA2 0.35 0.08 0.38 -0.51 4.01 4.31 1qi1A1 GLY 186 HA3 0.12 0.14 0.26 -0.51 4.01 4.01 1qi1A1 LEU 187 H 0.03 0.33 -0.51 -0.55 8.37 7.67 1qi1A1 LEU 187 HA 0.28 0.04 0.57 -0.75 4.35 4.49 1qi1A1 LEU 187 HB2 -0.05 0.07 0.15 -0.04 1.64 1.77 1qi1A1 LEU 187 HB3 0.22 -0.00 0.06 -0.04 1.64 1.87 1qi1A1 LEU 187 HG 0.04 0.16 0.03 -0.04 1.64 1.83 1qi1A1 LEU 187 HD13 0.13 -0.02 -0.14 -0.04 0.93 0.86 1qi1A1 LEU 187 HD23 0.23 0.02 -0.03 -0.04 0.89 1.07 1qi1A1 LEU 188 H 0.05 0.34 -0.29 -0.55 8.37 7.92 1qi1A1 LEU 188 HA 0.07 0.06 0.50 -0.75 4.35 4.23 1qi1A1 LEU 188 HB2 0.03 0.11 0.16 -0.04 1.64 1.89 1qi1A1 LEU 188 HB3 0.04 -0.04 0.00 -0.04 1.64 1.60 1qi1A1 LEU 188 HG -0.12 0.14 -0.16 -0.04 1.64 1.46 1qi1A1 LEU 188 HD13 -0.00 -0.04 -0.07 -0.04 0.93 0.78 1qi1A1 LEU 188 HD23 0.05 0.00 -0.04 -0.04 0.89 0.86 1qi1A1 LEU 189 H 0.18 0.42 -0.26 -0.55 8.37 8.16 1qi1A1 LEU 189 HA 0.12 0.03 0.41 -0.75 4.35 4.14 1qi1A1 LEU 189 HB2 0.15 -0.05 0.09 -0.04 1.64 1.78 1qi1A1 LEU 189 HB3 0.30 0.25 0.16 -0.04 1.64 2.31 1qi1A1 LEU 189 HG 0.28 0.01 -0.33 -0.04 1.64 1.55 1qi1A1 LEU 189 HD13 0.15 -0.02 -0.01 -0.04 0.93 1.00 1qi1A1 LEU 189 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.79 1qi1A1 ALA 190 H 0.37 0.35 -0.24 -0.55 8.40 8.33 1qi1A1 ALA 190 HA 0.39 0.01 0.30 -0.75 4.34 4.29 1qi1A1 ALA 190 HB3 0.53 0.06 0.07 -0.04 1.41 2.02 1qi1A1 GLU 191 H 0.31 0.32 -0.65 -0.55 8.60 8.04 1qi1A1 GLU 191 HA 0.52 0.02 0.38 -0.75 4.29 4.46 1qi1A1 GLU 191 HB2 0.11 0.30 0.12 -0.04 2.09 2.58 1qi1A1 GLU 191 HB3 0.08 -0.06 0.00 -0.04 1.99 1.96 1qi1A1 GLU 191 HG2 -0.22 -0.05 0.03 -0.04 2.34 2.06 1qi1A1 GLU 191 HG3 0.09 0.27 0.13 -0.04 2.34 2.79 1qi1A1 ALA 192 H 0.09 0.44 -0.26 -0.55 8.40 8.13 1qi1A1 ALA 192 HA -0.04 0.01 0.41 -0.75 4.34 3.97 1qi1A1 ALA 192 HB3 -0.14 0.05 0.09 -0.04 1.41 1.37 1qi1A1 PHE 193 H 0.05 0.29 -0.18 -0.55 8.34 7.95 1qi1A1 PHE 193 HA -0.24 0.04 0.40 -0.75 4.62 4.07 1qi1A1 PHE 193 HB2 -0.76 0.09 0.06 -0.04 3.15 2.50 1qi1A1 PHE 193 HB3 -0.65 0.01 -0.04 -0.04 3.06 2.33 1qi1A1 PHE 193 HD2 -0.47 0.08 -0.08 -0.04 7.28 6.76 1qi1A1 PHE 193 HE2 -0.22 0.00 -0.11 -0.04 7.38 7.01 1qi1A1 PHE 193 HZ -0.19 -0.05 -0.08 -0.04 7.32 6.97 1qi1A1 ALA 194 H -0.08 0.34 -0.40 -0.55 8.40 7.72 1qi1A1 ALA 194 HA -0.29 0.06 0.45 -0.75 4.34 3.82 1qi1A1 ALA 194 HB3 -0.35 0.02 0.06 -0.04 1.41 1.09 1qi1A1 GLU 195 H 0.02 0.53 -0.02 -0.55 8.60 8.59 1qi1A1 GLU 195 HA 0.06 0.03 0.38 -0.75 4.29 4.02 1qi1A1 GLU 195 HB2 0.05 0.00 0.12 -0.04 2.09 2.22 1qi1A1 GLU 195 HB3 0.00 0.05 0.12 -0.04 1.99 2.12 1qi1A1 GLU 195 HG2 0.02 0.02 -0.12 -0.04 2.34 2.23 1qi1A1 GLU 195 HG3 0.04 -0.03 0.05 -0.04 2.34 2.36 1qi1A1 ALA 196 H -0.04 0.45 -0.25 -0.55 8.40 8.02 1qi1A1 ALA 196 HA 0.04 -0.03 0.29 -0.75 4.34 3.89 1qi1A1 ALA 196 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 1qi1A1 GLY 197 H 0.04 0.27 -0.79 -0.55 8.43 7.39 1qi1A1 GLY 197 HA2 0.08 0.08 0.24 -0.51 4.01 3.90 1qi1A1 GLY 197 HA3 0.15 0.02 0.37 -0.51 4.01 4.04 1qi1A1 LEU 198 H -0.08 0.12 -0.13 -0.55 8.37 7.73 1qi1A1 LEU 198 HA -1.02 0.06 0.35 -0.75 4.35 2.98 1qi1A1 LEU 198 HB2 -0.19 -0.03 0.03 -0.04 1.64 1.41 1qi1A1 LEU 198 HB3 -0.55 0.06 0.01 -0.04 1.64 1.11 1qi1A1 LEU 198 HG -0.50 0.02 -0.01 -0.04 1.64 1.11 1qi1A1 LEU 198 HD13 -0.03 0.02 -0.10 -0.04 0.93 0.78 1qi1A1 LEU 198 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 1qi1A1 PRO 199 HA 0.00 0.02 0.42 -0.51 4.44 4.38 1qi1A1 PRO 199 HB2 -0.04 0.02 -0.02 -0.04 2.28 2.19 1qi1A1 PRO 199 HB3 0.06 0.02 0.08 -0.04 2.02 2.13 1qi1A1 PRO 199 HG2 0.37 0.08 0.06 -0.04 2.03 2.50 1qi1A1 PRO 199 HG3 0.20 0.04 0.10 -0.04 2.03 2.34 1qi1A1 PRO 199 HD2 -0.40 0.08 0.16 -0.04 3.68 3.48 1qi1A1 PRO 199 HD3 -0.42 0.12 0.22 -0.04 3.65 3.53 1qi1A1 ALA 200 H -0.02 0.10 0.14 -0.55 8.40 8.07 1qi1A1 ALA 200 HA -0.08 -0.03 0.36 -0.75 4.34 3.83 1qi1A1 ALA 200 HB3 -0.06 0.02 -0.08 -0.04 1.41 1.25 1qi1A1 GLY 201 H -0.16 -0.00 0.13 -0.55 8.43 7.84 1qi1A1 GLY 201 HA2 -0.19 -0.12 0.24 -0.51 4.01 3.43 1qi1A1 GLY 201 HA3 -0.15 0.30 0.61 -0.51 4.01 4.26 1qi1A1 VAL 202 H -0.23 0.44 -0.29 -0.55 8.24 7.62 1qi1A1 VAL 202 HA -0.39 0.12 0.49 -0.75 4.13 3.59 1qi1A1 VAL 202 HB -0.57 0.09 0.03 -0.04 2.12 1.63 1qi1A1 VAL 202 HG13 -1.60 0.00 -0.11 -0.04 0.97 -0.77 1qi1A1 VAL 202 HG23 -0.61 0.01 -0.11 -0.04 0.95 0.20 1qi1A1 PHE 203 H -0.07 0.13 -0.02 -0.55 8.34 7.83 1qi1A1 PHE 203 HA -0.22 0.20 0.97 -0.75 4.62 4.81 1qi1A1 PHE 203 HB2 -0.29 0.06 -0.07 -0.04 3.15 2.81 1qi1A1 PHE 203 HB3 -0.13 -0.02 0.04 -0.04 3.06 2.91 1qi1A1 PHE 203 HD2 -0.28 0.02 -0.13 -0.04 7.28 6.85 1qi1A1 PHE 203 HE2 -0.35 -0.05 -0.08 -0.04 7.38 6.87 1qi1A1 PHE 203 HZ -0.08 -0.03 -0.11 -0.04 7.32 7.05 1qi1A1 ASN 204 H -0.59 0.52 0.19 -0.55 8.53 8.10 1qi1A1 ASN 204 HA -0.32 0.26 1.05 -0.75 4.76 5.00 1qi1A1 ASN 204 HB2 -0.21 0.06 0.12 -0.04 2.88 2.81 1qi1A1 ASN 204 HB3 -0.21 -0.01 0.19 -0.04 2.79 2.72 1qi1A1 ASN 204 HD21 -0.18 0.21 -0.24 -0.04 7.03 6.77 1qi1A1 ASN 204 HD22 -0.17 0.24 -0.13 -0.04 7.74 7.64 1qi1A1 THR 205 H -0.19 0.47 0.35 -0.55 8.28 8.37 1qi1A1 THR 205 HA -0.17 0.30 1.16 -0.75 4.39 4.93 1qi1A1 THR 205 HB -0.06 0.06 0.02 -0.04 4.32 4.31 1qi1A1 THR 205 HG23 0.13 0.01 -0.05 -0.04 1.22 1.26 1qi1A1 ILE 206 H -0.15 0.96 0.33 -0.55 8.25 8.85 1qi1A1 ILE 206 HA -0.08 0.06 0.83 -0.75 4.18 4.24 1qi1A1 ILE 206 HB -0.08 0.07 -0.06 -0.04 1.89 1.79 1qi1A1 ILE 206 HG12 -0.16 -0.02 -0.11 -0.04 1.49 1.16 1qi1A1 ILE 206 HG13 -0.12 -0.03 -0.51 -0.04 1.21 0.51 1qi1A1 ILE 206 HG23 -0.06 -0.03 -0.24 -0.04 0.93 0.56 1qi1A1 ILE 206 HD13 -0.23 0.01 -0.13 -0.04 0.88 0.49 1qi1A1 THR 207 H -0.04 0.13 0.10 -0.55 8.28 7.92 1qi1A1 THR 207 HA -0.06 0.29 0.91 -0.75 4.39 4.78 1qi1A1 THR 207 HB -0.02 -0.02 0.05 -0.04 4.32 4.29 1qi1A1 THR 207 HG23 -0.05 0.01 -0.16 -0.04 1.22 0.98 1qi1A1 GLY 208 H -0.02 0.20 0.12 -0.55 8.43 8.18 1qi1A1 GLY 208 HA2 -0.01 0.13 0.44 -0.51 4.01 4.06 1qi1A1 GLY 208 HA3 -0.01 0.12 0.73 -0.51 4.01 4.34 1qi1A1 ARG 209 H -0.01 0.18 0.13 -0.55 8.46 8.21 1qi1A1 ARG 209 HA 0.00 0.06 0.45 -0.75 4.34 4.10 1qi1A1 ARG 209 HB2 -0.00 0.04 0.26 -0.04 1.90 2.16 1qi1A1 ARG 209 HB3 0.00 -0.16 0.16 -0.04 1.80 1.76 1qi1A1 ARG 209 HG2 -0.00 0.03 0.10 -0.04 1.67 1.76 1qi1A1 ARG 209 HG3 -0.01 0.09 0.10 -0.04 1.67 1.81 1qi1A1 ARG 209 HD2 -0.00 0.09 0.06 -0.04 3.22 3.33 1qi1A1 ARG 209 HD3 0.00 -0.02 0.07 -0.04 3.22 3.24 1qi1A1 GLY 210 H 0.01 0.19 0.28 -0.55 8.43 8.37 1qi1A1 GLY 210 HA2 0.03 0.16 0.33 -0.51 4.01 4.01 1qi1A1 GLY 210 HA3 0.03 0.08 0.35 -0.51 4.01 3.96 1qi1A1 SER 211 H 0.01 -0.11 -0.71 -0.55 8.46 7.11 1qi1A1 SER 211 HA 0.01 0.18 0.69 -0.75 4.49 4.62 1qi1A1 SER 211 HB2 0.00 -0.08 0.09 -0.04 3.95 3.93 1qi1A1 SER 211 HB3 0.00 0.08 0.01 -0.04 3.93 3.99 1qi1A1 GLU 212 H 0.00 -0.06 0.03 -0.55 8.60 8.02 1qi1A1 GLU 212 HA -0.01 0.07 0.36 -0.75 4.29 3.96 1qi1A1 GLU 212 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.16 1qi1A1 GLU 212 HB3 -0.01 -0.05 0.20 -0.04 1.99 2.09 1qi1A1 GLU 212 HG2 -0.04 0.03 -0.33 -0.04 2.34 1.96 1qi1A1 GLU 212 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.29 1qi1A1 ILE 213 H 0.02 0.58 -0.20 -0.55 8.25 8.10 1qi1A1 ILE 213 HA 0.05 0.23 0.98 -0.75 4.18 4.68 1qi1A1 ILE 213 HB 0.08 -0.02 -0.09 -0.04 1.89 1.81 1qi1A1 ILE 213 HG12 0.01 0.04 -0.35 -0.04 1.49 1.15 1qi1A1 ILE 213 HG13 0.03 0.06 -0.46 -0.04 1.21 0.80 1qi1A1 ILE 213 HG23 -0.03 -0.03 -0.33 -0.04 0.93 0.50 1qi1A1 ILE 213 HD13 -0.00 0.00 -0.42 -0.04 0.88 0.42 1qi1A1 GLY 214 H 0.04 0.11 -0.48 -0.55 8.43 7.56 1qi1A1 GLY 214 HA2 0.05 0.03 0.25 -0.51 4.01 3.82 1qi1A1 GLY 214 HA3 0.03 0.27 0.38 -0.51 4.01 4.18 1qi1A1 ASP 215 H 0.04 0.17 -0.05 -0.55 8.40 8.01 1qi1A1 ASP 215 HA 0.01 0.09 0.31 -0.75 4.63 4.28 1qi1A1 ASP 215 HB2 0.05 -0.01 0.00 -0.04 2.71 2.71 1qi1A1 ASP 215 HB3 0.02 0.06 -0.00 -0.04 2.70 2.74 1qi1A1 TYR 216 H 0.17 0.07 -0.49 -0.55 8.29 7.49 1qi1A1 TYR 216 HA 0.03 0.04 0.26 -0.75 4.56 4.14 1qi1A1 TYR 216 HB2 0.02 -0.02 0.04 -0.04 3.06 3.06 1qi1A1 TYR 216 HB3 0.03 0.13 0.08 -0.04 2.98 3.18 1qi1A1 TYR 216 HD2 0.03 0.02 -0.10 -0.04 7.15 7.06 1qi1A1 TYR 216 HE2 0.05 0.02 -0.05 -0.04 6.85 6.83 1qi1A1 ILE 217 H 0.16 0.51 -0.12 -0.55 8.25 8.26 1qi1A1 ILE 217 HA 0.17 -0.01 0.30 -0.75 4.18 3.88 1qi1A1 ILE 217 HB 0.17 0.01 -0.04 -0.04 1.89 1.99 1qi1A1 ILE 217 HG12 0.09 0.29 0.07 -0.04 1.49 1.89 1qi1A1 ILE 217 HG13 0.08 0.05 -0.19 -0.04 1.21 1.11 1qi1A1 ILE 217 HG23 0.09 0.01 -0.09 -0.04 0.93 0.90 1qi1A1 ILE 217 HD13 0.07 -0.04 -0.15 -0.04 0.88 0.71 1qi1A1 VAL 218 H 0.04 0.23 -0.33 -0.55 8.24 7.62 1qi1A1 VAL 218 HA 0.01 0.10 0.47 -0.75 4.13 3.95 1qi1A1 VAL 218 HB -0.02 -0.02 0.07 -0.04 2.12 2.10 1qi1A1 VAL 218 HG13 -0.06 0.01 -0.26 -0.04 0.97 0.63 1qi1A1 VAL 218 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.78 1qi1A1 GLU 219 H -0.03 0.55 0.02 -0.55 8.60 8.59 1qi1A1 GLU 219 HA -0.05 0.25 0.37 -0.75 4.29 4.11 1qi1A1 GLU 219 HB2 -0.07 -0.05 0.02 -0.04 2.09 1.95 1qi1A1 GLU 219 HB3 -0.06 -0.06 0.05 -0.04 1.99 1.88 1qi1A1 GLU 219 HG2 -0.04 0.06 0.03 -0.04 2.34 2.35 1qi1A1 GLU 219 HG3 -0.02 0.10 0.11 -0.04 2.34 2.49 1qi1A1 HIS 220 H -0.03 0.23 -0.46 -0.55 8.41 7.61 1qi1A1 HIS 220 HA -0.18 -0.12 0.35 -0.75 4.63 3.93 1qi1A1 HIS 220 HB2 -0.11 0.17 0.08 -0.04 3.26 3.36 1qi1A1 HIS 220 HB3 -0.14 0.02 0.00 -0.04 3.20 3.04 1qi1A1 HIS 220 HD2 -0.19 -0.03 -0.10 -0.04 6.97 6.61 1qi1A1 HIS 220 HE1 0.06 0.04 -0.02 -0.04 7.75 7.79 1qi1A1 GLN 221 H -0.15 0.01 0.19 -0.55 8.47 7.97 1qi1A1 GLN 221 HA -0.02 0.29 0.52 -0.75 4.36 4.40 1qi1A1 GLN 221 HB2 -0.02 -0.11 0.10 -0.04 2.15 2.08 1qi1A1 GLN 221 HB3 -0.01 0.03 0.11 -0.04 2.02 2.10 1qi1A1 GLN 221 HG2 -0.04 0.10 0.07 -0.04 2.40 2.49 1qi1A1 GLN 221 HG3 -0.09 -0.00 0.10 -0.04 2.39 2.36 1qi1A1 GLN 221 HE21 -0.04 -0.06 0.01 -0.04 6.97 6.85 1qi1A1 GLN 221 HE22 -0.06 0.03 0.02 -0.04 7.69 7.65 1qi1A1 ALA 222 H 0.42 -0.06 -0.35 -0.55 8.40 7.86 1qi1A1 ALA 222 HA -0.04 0.12 0.46 -0.75 4.34 4.12 1qi1A1 ALA 222 HB3 -0.25 -0.02 -0.02 -0.04 1.41 1.07 1qi1A1 VAL 223 H -0.21 0.23 -0.32 -0.55 8.24 7.38 1qi1A1 VAL 223 HA -0.25 -0.04 0.47 -0.75 4.13 3.55 1qi1A1 VAL 223 HB -0.13 0.29 0.06 -0.04 2.12 2.30 1qi1A1 VAL 223 HG13 -0.05 -0.03 -0.21 -0.04 0.97 0.64 1qi1A1 VAL 223 HG23 -0.51 -0.03 -0.03 -0.04 0.95 0.34 1qi1A1 ASN 224 H -0.04 0.36 0.30 -0.55 8.53 8.60 1qi1A1 ASN 224 HA -0.00 0.19 0.84 -0.75 4.76 5.04 1qi1A1 ASN 224 HB2 0.05 -0.01 -0.05 -0.04 2.88 2.83 1qi1A1 ASN 224 HB3 0.05 0.01 0.11 -0.04 2.79 2.91 1qi1A1 ASN 224 HD21 -0.02 -0.06 0.01 -0.04 7.03 6.92 1qi1A1 ASN 224 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.70 1qi1A1 PHE 225 H 0.10 0.17 0.14 -0.55 8.34 8.20 1qi1A1 PHE 225 HA -0.00 0.40 0.70 -0.75 4.62 4.97 1qi1A1 PHE 225 HB2 0.01 0.06 -0.30 -0.04 3.15 2.88 1qi1A1 PHE 225 HB3 0.01 -0.13 -0.01 -0.04 3.06 2.88 1qi1A1 PHE 225 HD2 0.03 -0.04 -0.34 -0.04 7.28 6.89 1qi1A1 PHE 225 HE2 0.05 0.04 -0.24 -0.04 7.38 7.18 1qi1A1 PHE 225 HZ 0.05 -0.02 -0.34 -0.04 7.32 6.97 1qi1A1 ILE 226 H -0.39 0.57 0.22 -0.55 8.25 8.10 1qi1A1 ILE 226 HA 0.10 0.15 1.11 -0.75 4.18 4.79 1qi1A1 ILE 226 HB -0.09 -0.00 0.10 -0.04 1.89 1.85 1qi1A1 ILE 226 HG12 -0.03 -0.06 -0.07 -0.04 1.49 1.29 1qi1A1 ILE 226 HG13 -0.01 0.01 -0.23 -0.04 1.21 0.94 1qi1A1 ILE 226 HG23 0.04 -0.04 -0.18 -0.04 0.93 0.71 1qi1A1 ILE 226 HD13 -0.09 0.06 -0.16 -0.04 0.88 0.66 1qi1A1 ASN 227 H 0.23 0.79 0.28 -0.55 8.53 9.28 1qi1A1 ASN 227 HA 0.26 0.17 0.93 -0.75 4.76 5.37 1qi1A1 ASN 227 HB2 0.35 0.01 -0.06 -0.04 2.88 3.14 1qi1A1 ASN 227 HB3 0.20 -0.12 0.16 -0.04 2.79 2.99 1qi1A1 ASN 227 HD21 0.14 -0.00 -0.08 -0.04 7.03 7.04 1qi1A1 ASN 227 HD22 0.11 0.04 -0.11 -0.04 7.74 7.74 1qi1A1 PHE 228 H 0.25 0.80 0.36 -0.55 8.34 9.18 1qi1A1 PHE 228 HA 0.09 0.23 1.07 -0.75 4.62 5.25 1qi1A1 PHE 228 HB2 0.05 0.01 -0.22 -0.04 3.15 2.95 1qi1A1 PHE 228 HB3 0.03 0.06 -0.01 -0.04 3.06 3.10 1qi1A1 PHE 228 HD2 0.04 0.04 -0.19 -0.04 7.28 7.13 1qi1A1 PHE 228 HE2 0.03 0.01 -0.22 -0.04 7.38 7.16 1qi1A1 PHE 228 HZ 0.02 -0.22 -0.12 -0.04 7.32 6.96 1qi1A1 THR 229 H -0.74 0.43 0.15 -0.55 8.28 7.58 1qi1A1 THR 229 HA -0.33 0.19 0.89 -0.75 4.39 4.39 1qi1A1 THR 229 HB -0.16 -0.04 0.20 -0.04 4.32 4.29 1qi1A1 THR 229 HG23 -0.09 -0.02 0.03 -0.04 1.22 1.10 1qi1A1 GLY 230 H -0.39 0.55 0.17 -0.55 8.43 8.21 1qi1A1 GLY 230 HA2 -0.17 -0.00 0.36 -0.51 4.01 3.68 1qi1A1 GLY 230 HA3 -0.28 -0.01 0.43 -0.51 4.01 3.64 1qi1A1 SER 231 H 0.14 0.08 0.13 -0.55 8.46 8.26 1qi1A1 SER 231 HA 0.01 0.18 0.52 -0.75 4.49 4.44 1qi1A1 SER 231 HB2 0.00 -0.03 0.15 -0.04 3.95 4.04 1qi1A1 SER 231 HB3 -0.02 0.10 0.14 -0.04 3.93 4.10 1qi1A1 THR 232 H 0.08 0.18 0.22 -0.55 8.28 8.21 1qi1A1 THR 232 HA 0.11 0.18 0.42 -0.75 4.39 4.36 1qi1A1 THR 232 HB 0.09 -0.06 0.17 -0.04 4.32 4.48 1qi1A1 THR 232 HG23 0.03 0.05 -0.02 -0.04 1.22 1.24 1qi1A1 GLY 233 H 0.04 0.06 -0.10 -0.55 8.43 7.87 1qi1A1 GLY 233 HA2 0.00 0.12 0.29 -0.51 4.01 3.91 1qi1A1 GLY 233 HA3 0.01 0.04 0.26 -0.51 4.01 3.81 1qi1A1 ILE 234 H 0.05 0.07 -0.25 -0.55 8.25 7.57 1qi1A1 ILE 234 HA -0.09 0.09 0.48 -0.75 4.18 3.91 1qi1A1 ILE 234 HB 0.04 0.07 -0.03 -0.04 1.89 1.93 1qi1A1 ILE 234 HG12 0.07 -0.13 0.02 -0.04 1.49 1.41 1qi1A1 ILE 234 HG13 0.11 0.02 0.00 -0.04 1.21 1.30 1qi1A1 ILE 234 HG23 -0.29 0.02 -0.09 -0.04 0.93 0.53 1qi1A1 ILE 234 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.77 1qi1A1 GLY 235 H 0.08 0.43 -0.22 -0.55 8.43 8.18 1qi1A1 GLY 235 HA2 -0.22 0.04 0.24 -0.51 4.01 3.56 1qi1A1 GLY 235 HA3 0.10 0.09 0.21 -0.51 4.01 3.90 1qi1A1 GLU 236 H -0.01 0.57 -0.25 -0.55 8.60 8.37 1qi1A1 GLU 236 HA -0.03 0.06 0.32 -0.75 4.29 3.89 1qi1A1 GLU 236 HB2 -0.03 0.08 0.07 -0.04 2.09 2.17 1qi1A1 GLU 236 HB3 -0.03 -0.03 -0.00 -0.04 1.99 1.90 1qi1A1 GLU 236 HG2 0.00 -0.02 0.03 -0.04 2.34 2.32 1qi1A1 GLU 236 HG3 -0.00 -0.06 -0.11 -0.04 2.34 2.13 1qi1A1 ARG 237 H -0.07 0.31 -0.18 -0.55 8.46 7.97 1qi1A1 ARG 237 HA -0.05 0.02 0.41 -0.75 4.34 3.96 1qi1A1 ARG 237 HB2 -0.11 0.09 0.12 -0.04 1.90 1.97 1qi1A1 ARG 237 HB3 -0.06 -0.05 0.01 -0.04 1.80 1.66 1qi1A1 ARG 237 HG2 -0.04 -0.03 0.05 -0.04 1.67 1.61 1qi1A1 ARG 237 HG3 -0.05 0.27 0.15 -0.04 1.67 2.00 1qi1A1 ARG 237 HD2 -0.03 -0.05 -0.03 -0.04 3.22 3.07 1qi1A1 ARG 237 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.09 1qi1A1 ILE 238 H -0.17 0.68 -0.20 -0.55 8.25 8.00 1qi1A1 ILE 238 HA -0.12 -0.02 0.34 -0.75 4.18 3.63 1qi1A1 ILE 238 HB -0.24 0.16 0.06 -0.04 1.89 1.83 1qi1A1 ILE 238 HG12 -0.25 -0.06 -0.09 -0.04 1.49 1.06 1qi1A1 ILE 238 HG13 -0.41 0.21 -0.05 -0.04 1.21 0.92 1qi1A1 ILE 238 HG23 -0.13 0.01 -0.17 -0.04 0.93 0.60 1qi1A1 ILE 238 HD13 -0.90 -0.03 -0.18 -0.04 0.88 -0.27 1qi1A1 GLY 239 H -0.08 0.42 -0.24 -0.55 8.43 7.98 1qi1A1 GLY 239 HA2 -0.07 0.08 0.28 -0.51 4.01 3.79 1qi1A1 GLY 239 HA3 -0.05 0.02 0.26 -0.51 4.01 3.73 1qi1A1 LYS 240 H -0.06 0.27 -0.45 -0.55 8.42 7.63 1qi1A1 LYS 240 HA -0.04 0.12 0.64 -0.75 4.32 4.28 1qi1A1 LYS 240 HB2 -0.04 0.00 0.07 -0.04 1.87 1.86 1qi1A1 LYS 240 HB3 -0.04 0.09 0.15 -0.04 1.79 1.95 1qi1A1 LYS 240 HG2 -0.03 -0.01 -0.12 -0.04 1.46 1.26 1qi1A1 LYS 240 HG3 -0.03 -0.00 0.05 -0.04 1.46 1.43 1qi1A1 LYS 240 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 1qi1A1 LYS 240 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.54 1qi1A1 LYS 240 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.84 1qi1A1 LYS 240 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1qi1A1 MET 241 H -0.06 0.54 0.07 -0.55 8.47 8.48 1qi1A1 MET 241 HA -0.04 -0.01 0.38 -0.75 4.52 4.10 1qi1A1 MET 241 HB2 -0.07 0.04 -0.01 -0.04 2.15 2.07 1qi1A1 MET 241 HB3 -0.05 -0.02 -0.05 -0.04 2.03 1.87 1qi1A1 MET 241 HG2 -0.04 -0.06 -0.00 -0.04 2.63 2.50 1qi1A1 MET 241 HG3 -0.05 0.25 0.01 -0.04 2.56 2.72 1qi1A1 MET 241 HE3 -0.07 -0.00 -0.22 -0.04 2.10 1.77 1qi1A1 ALA 242 H -0.06 0.32 -0.50 -0.55 8.40 7.61 1qi1A1 ALA 242 HA -0.07 0.08 0.35 -0.75 4.34 3.96 1qi1A1 ALA 242 HB3 -0.09 0.05 -0.09 -0.04 1.41 1.24 1qi1A1 GLY 243 H -0.05 0.23 -0.40 -0.55 8.43 7.67 1qi1A1 GLY 243 HA2 -0.03 0.01 0.31 -0.51 4.01 3.78 1qi1A1 GLY 243 HA3 -0.04 0.02 0.61 -0.51 4.01 4.10 1qi1A1 MET 244 H -0.03 0.16 0.17 -0.55 8.47 8.22 1qi1A1 MET 244 HA -0.03 0.22 0.87 -0.75 4.52 4.82 1qi1A1 MET 244 HB2 -0.02 -0.01 0.16 -0.04 2.15 2.24 1qi1A1 MET 244 HB3 -0.02 -0.05 0.01 -0.04 2.03 1.93 1qi1A1 MET 244 HG2 -0.02 -0.04 0.06 -0.04 2.63 2.59 1qi1A1 MET 244 HG3 -0.02 0.07 -0.06 -0.04 2.56 2.52 1qi1A1 MET 244 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 1qi1A1 ARG 245 H -0.05 0.28 -0.23 -0.55 8.46 7.91 1qi1A1 ARG 245 HA -0.03 0.07 0.53 -0.75 4.34 4.15 1qi1A1 ARG 245 HB2 -0.07 0.02 0.04 -0.04 1.90 1.85 1qi1A1 ARG 245 HB3 -0.06 0.15 -0.02 -0.04 1.80 1.83 1qi1A1 ARG 245 HG2 -0.02 -0.04 0.09 -0.04 1.67 1.65 1qi1A1 ARG 245 HG3 -0.04 -0.16 0.12 -0.04 1.67 1.56 1qi1A1 ARG 245 HD2 -0.04 0.10 0.00 -0.04 3.22 3.24 1qi1A1 ARG 245 HD3 -0.03 -0.07 0.08 -0.04 3.22 3.15 1qi1A1 PRO 246 HA -0.15 0.02 0.54 -0.51 4.44 4.34 1qi1A1 PRO 246 HB2 -0.06 0.04 0.03 -0.04 2.28 2.25 1qi1A1 PRO 246 HB3 0.04 -0.00 0.15 -0.04 2.02 2.17 1qi1A1 PRO 246 HG2 0.11 -0.00 0.25 -0.04 2.03 2.34 1qi1A1 PRO 246 HG3 0.21 0.02 0.12 -0.04 2.03 2.33 1qi1A1 PRO 246 HD2 0.00 0.28 0.37 -0.04 3.68 4.29 1qi1A1 PRO 246 HD3 0.01 0.08 0.25 -0.04 3.65 3.95 1qi1A1 ILE 247 H -0.30 0.20 0.20 -0.55 8.25 7.80 1qi1A1 ILE 247 HA -0.79 0.16 0.79 -0.75 4.18 3.59 1qi1A1 ILE 247 HB -0.13 -0.02 0.02 -0.04 1.89 1.72 1qi1A1 ILE 247 HG12 -0.12 0.02 -0.04 -0.04 1.49 1.30 1qi1A1 ILE 247 HG13 -0.09 -0.03 -0.34 -0.04 1.21 0.72 1qi1A1 ILE 247 HG23 -0.17 0.03 -0.30 -0.04 0.93 0.44 1qi1A1 ILE 247 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.63 1qi1A1 MET 248 H -0.05 0.63 0.34 -0.55 8.47 8.84 1qi1A1 MET 248 HA 0.09 0.27 0.86 -0.75 4.52 4.99 1qi1A1 MET 248 HB2 0.43 0.06 -0.11 -0.04 2.15 2.49 1qi1A1 MET 248 HB3 0.31 -0.12 0.17 -0.04 2.03 2.35 1qi1A1 MET 248 HG2 0.19 -0.06 -0.12 -0.04 2.63 2.59 1qi1A1 MET 248 HG3 0.14 -0.00 -0.26 -0.04 2.56 2.39 1qi1A1 MET 248 HE3 0.20 0.04 -0.05 -0.04 2.10 2.25 1qi1A1 LEU 249 H 0.06 0.78 0.33 -0.55 8.37 9.00 1qi1A1 LEU 249 HA 0.18 0.32 1.08 -0.75 4.35 5.17 1qi1A1 LEU 249 HB2 0.07 -0.13 0.08 -0.04 1.64 1.62 1qi1A1 LEU 249 HB3 0.17 -0.06 -0.10 -0.04 1.64 1.61 1qi1A1 LEU 249 HG 0.03 0.01 -0.33 -0.04 1.64 1.30 1qi1A1 LEU 249 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.72 1qi1A1 LEU 249 HD23 0.10 0.02 -0.13 -0.04 0.89 0.84 1qi1A1 GLU 250 H 0.06 0.50 0.22 -0.55 8.60 8.83 1qi1A1 GLU 250 HA -0.01 0.24 0.98 -0.75 4.29 4.75 1qi1A1 GLU 250 HB2 0.06 0.01 0.00 -0.04 2.09 2.12 1qi1A1 GLU 250 HB3 0.02 -0.08 0.27 -0.04 1.99 2.16 1qi1A1 GLU 250 HG2 0.04 0.21 -0.12 -0.04 2.34 2.43 1qi1A1 GLU 250 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29 1qi1A1 LEU 251 H 0.04 0.58 -0.12 -0.55 8.37 8.34 1qi1A1 LEU 251 HA 0.07 0.27 0.70 -0.75 4.35 4.64 1qi1A1 LEU 251 HB2 0.12 0.20 0.10 -0.04 1.64 2.01 1qi1A1 LEU 251 HB3 0.13 -0.28 0.08 -0.04 1.64 1.53 1qi1A1 LEU 251 HG 0.09 0.05 -0.44 -0.04 1.64 1.30 1qi1A1 LEU 251 HD13 0.08 0.03 -0.09 -0.04 0.93 0.92 1qi1A1 LEU 251 HD23 0.24 0.01 -0.42 -0.04 0.89 0.68 1qi1A1 GLY 252 H 0.14 -0.01 0.15 -0.55 8.43 8.16 1qi1A1 GLY 252 HA2 -0.02 0.12 0.51 -0.51 4.01 4.10 1qi1A1 GLY 252 HA3 -0.08 -0.08 0.41 -0.51 4.01 3.75 1qi1A1 GLY 253 H -0.36 0.28 0.27 -0.55 8.43 8.08 1qi1A1 GLY 253 HA2 -0.30 -0.05 0.55 -0.51 4.01 3.69 1qi1A1 GLY 253 HA3 -0.11 0.17 0.45 -0.51 4.01 4.01 1qi1A1 LYS 254 H -0.03 0.09 0.02 -0.55 8.42 7.95 1qi1A1 LYS 254 HA -0.04 0.22 0.69 -0.75 4.32 4.43 1qi1A1 LYS 254 HB2 0.12 -0.03 -0.12 -0.04 1.87 1.80 1qi1A1 LYS 254 HB3 0.24 -0.05 0.13 -0.04 1.79 2.07 1qi1A1 LYS 254 HG2 0.18 0.08 -0.03 -0.04 1.46 1.65 1qi1A1 LYS 254 HG3 0.04 -0.04 -0.05 -0.04 1.46 1.36 1qi1A1 LYS 254 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.61 1qi1A1 LYS 254 HD3 0.10 -0.06 -0.37 -0.04 1.68 1.31 1qi1A1 LYS 254 HE2 0.04 -0.16 -0.53 -0.04 2.99 2.29 1qi1A1 LYS 254 HE3 -0.04 -0.02 -0.20 -0.04 2.99 2.69 1qi1A1 ASP 255 H -0.01 0.23 -0.03 -0.55 8.40 8.04 1qi1A1 ASP 255 HA 0.03 0.08 0.48 -0.75 4.63 4.48 1qi1A1 ASP 255 HB2 -0.00 0.33 0.11 -0.04 2.71 3.11 1qi1A1 ASP 255 HB3 0.03 -0.02 -0.14 -0.04 2.70 2.52 1qi1A1 SER 256 H 0.03 0.15 0.33 -0.55 8.46 8.42 1qi1A1 SER 256 HA -0.01 0.36 0.87 -0.75 4.49 4.96 1qi1A1 SER 256 HB2 0.00 -0.14 0.06 -0.04 3.95 3.83 1qi1A1 SER 256 HB3 -0.01 0.14 0.09 -0.04 3.93 4.12 1qi1A1 ALA 257 H 0.02 0.42 0.28 -0.55 8.40 8.57 1qi1A1 ALA 257 HA 0.14 0.11 0.87 -0.75 4.34 4.70 1qi1A1 ALA 257 HB3 0.12 -0.01 0.01 -0.04 1.41 1.50 1qi1A1 ILE 258 H 0.08 0.72 0.24 -0.55 8.25 8.74 1qi1A1 ILE 258 HA 0.04 0.24 0.84 -0.75 4.18 4.56 1qi1A1 ILE 258 HB 0.03 -0.01 0.26 -0.04 1.89 2.13 1qi1A1 ILE 258 HG12 0.02 0.02 -0.01 -0.04 1.49 1.48 1qi1A1 ILE 258 HG13 0.03 0.03 0.02 -0.04 1.21 1.24 1qi1A1 ILE 258 HG23 0.03 -0.03 -0.10 -0.04 0.93 0.79 1qi1A1 ILE 258 HD13 0.01 0.01 -0.09 -0.04 0.88 0.76 1qi1A1 VAL 259 H 0.04 0.59 0.28 -0.55 8.24 8.60 1qi1A1 VAL 259 HA 0.14 0.14 1.07 -0.75 4.13 4.72 1qi1A1 VAL 259 HB -0.00 -0.08 0.16 -0.04 2.12 2.16 1qi1A1 VAL 259 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.78 1qi1A1 VAL 259 HG23 -0.08 0.04 -0.23 -0.04 0.95 0.64 1qi1A1 LEU 260 H 0.08 0.44 0.20 -0.55 8.37 8.53 1qi1A1 LEU 260 HA 0.03 0.07 0.62 -0.75 4.35 4.32 1qi1A1 LEU 260 HB2 0.05 -0.01 0.14 -0.04 1.64 1.78 1qi1A1 LEU 260 HB3 0.03 -0.07 0.16 -0.04 1.64 1.72 1qi1A1 LEU 260 HG 0.03 0.09 -0.09 -0.04 1.64 1.64 1qi1A1 LEU 260 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 1qi1A1 LEU 260 HD23 0.02 0.01 -0.12 -0.04 0.89 0.75 1qi1A1 GLU 261 H 0.02 0.13 0.18 -0.55 8.60 8.39 1qi1A1 GLU 261 HA 0.02 0.12 0.37 -0.75 4.29 4.04 1qi1A1 GLU 261 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 1qi1A1 GLU 261 HB3 0.02 0.10 0.07 -0.04 1.99 2.14 1qi1A1 GLU 261 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 1qi1A1 GLU 261 HG3 0.02 -0.09 0.09 -0.04 2.34 2.32 1qi1A1 ASP 262 H 0.04 -0.05 -0.36 -0.55 8.40 7.48 1qi1A1 ASP 262 HA 0.03 0.31 0.87 -0.75 4.63 5.09 1qi1A1 ASP 262 HB2 0.04 0.07 0.15 -0.04 2.71 2.94 1qi1A1 ASP 262 HB3 0.04 0.04 0.02 -0.04 2.70 2.76 1qi1A1 ALA 263 H 0.05 0.39 -0.23 -0.55 8.40 8.06 1qi1A1 ALA 263 HA 0.09 -0.02 0.17 -0.75 4.34 3.83 1qi1A1 ALA 263 HB3 0.09 0.11 -0.06 -0.04 1.41 1.50 1qi1A1 ASP 264 H 0.11 0.16 -0.01 -0.55 8.40 8.10 1qi1A1 ASP 264 HA 0.04 0.18 0.60 -0.75 4.63 4.70 1qi1A1 ASP 264 HB2 0.08 0.14 0.10 -0.04 2.71 2.98 1qi1A1 ASP 264 HB3 0.10 -0.02 0.20 -0.04 2.70 2.93 1qi1A1 LEU 265 H 0.01 0.41 0.02 -0.55 8.37 8.27 1qi1A1 LEU 265 HA -0.04 0.02 0.19 -0.75 4.35 3.76 1qi1A1 LEU 265 HB2 -0.01 0.04 0.03 -0.04 1.64 1.66 1qi1A1 LEU 265 HB3 -0.02 0.02 -0.00 -0.04 1.64 1.60 1qi1A1 LEU 265 HG 0.00 0.15 0.03 -0.04 1.64 1.78 1qi1A1 LEU 265 HD13 -0.00 0.00 0.01 -0.04 0.93 0.89 1qi1A1 LEU 265 HD23 -0.02 -0.03 -0.12 -0.04 0.89 0.69 1qi1A1 GLU 266 H 0.00 0.08 -0.32 -0.55 8.60 7.83 1qi1A1 GLU 266 HA -0.01 0.15 0.52 -0.75 4.29 4.19 1qi1A1 GLU 266 HB2 0.00 0.04 0.04 -0.04 2.09 2.13 1qi1A1 GLU 266 HB3 0.01 -0.05 0.05 -0.04 1.99 1.97 1qi1A1 GLU 266 HG2 0.01 0.05 -0.06 -0.04 2.34 2.30 1qi1A1 GLU 266 HG3 0.01 0.01 -0.30 -0.04 2.34 2.02 1qi1A1 LEU 267 H 0.02 0.06 -0.08 -0.55 8.37 7.83 1qi1A1 LEU 267 HA 0.04 0.10 0.39 -0.75 4.35 4.13 1qi1A1 LEU 267 HB2 0.07 0.02 0.10 -0.04 1.64 1.78 1qi1A1 LEU 267 HB3 0.09 0.02 0.15 -0.04 1.64 1.85 1qi1A1 LEU 267 HG 0.20 -0.04 -0.33 -0.04 1.64 1.43 1qi1A1 LEU 267 HD13 0.09 0.02 0.01 -0.04 0.93 1.01 1qi1A1 LEU 267 HD23 0.15 0.01 -0.02 -0.04 0.89 0.98 1qi1A1 THR 268 H -0.03 0.65 -0.25 -0.55 8.28 8.10 1qi1A1 THR 268 HA -0.48 0.02 0.32 -0.75 4.39 3.49 1qi1A1 THR 268 HB -0.19 0.05 -0.03 -0.04 4.32 4.11 1qi1A1 THR 268 HG23 -0.87 -0.00 -0.19 -0.04 1.22 0.12 1qi1A1 ALA 269 H -0.10 0.62 -0.11 -0.55 8.40 8.27 1qi1A1 ALA 269 HA -0.10 -0.01 0.30 -0.75 4.34 3.77 1qi1A1 ALA 269 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 1qi1A1 LYS 270 H -0.03 0.49 -0.37 -0.55 8.42 7.96 1qi1A1 LYS 270 HA 0.00 0.06 0.36 -0.75 4.32 3.98 1qi1A1 LYS 270 HB2 0.02 0.10 0.13 -0.04 1.87 2.07 1qi1A1 LYS 270 HB3 0.02 -0.02 -0.05 -0.04 1.79 1.70 1qi1A1 LYS 270 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.41 1qi1A1 LYS 270 HG3 0.00 0.11 0.01 -0.04 1.46 1.55 1qi1A1 LYS 270 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 1qi1A1 LYS 270 HD3 0.02 0.00 -0.03 -0.04 1.68 1.63 1qi1A1 LYS 270 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 1qi1A1 LYS 270 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1qi1A1 ASN 271 H -0.00 0.46 -0.13 -0.55 8.53 8.31 1qi1A1 ASN 271 HA 0.05 0.06 0.44 -0.75 4.76 4.55 1qi1A1 ASN 271 HB2 0.14 0.11 0.10 -0.04 2.88 3.19 1qi1A1 ASN 271 HB3 0.28 -0.09 -0.11 -0.04 2.79 2.82 1qi1A1 ASN 271 HD21 0.14 -0.01 -0.05 -0.04 7.03 7.07 1qi1A1 ASN 271 HD22 0.18 0.48 0.03 -0.04 7.74 8.39 1qi1A1 ILE 272 H -0.12 0.65 -0.12 -0.55 8.25 8.11 1qi1A1 ILE 272 HA -0.03 -0.00 0.42 -0.75 4.18 3.81 1qi1A1 ILE 272 HB -0.11 0.08 0.03 -0.04 1.89 1.84 1qi1A1 ILE 272 HG12 -0.13 -0.03 -0.07 -0.04 1.49 1.21 1qi1A1 ILE 272 HG13 -0.46 0.09 -0.05 -0.04 1.21 0.75 1qi1A1 ILE 272 HG23 -0.07 0.00 -0.16 -0.04 0.93 0.67 1qi1A1 ILE 272 HD13 -0.24 -0.02 -0.16 -0.04 0.88 0.41 1qi1A1 ILE 273 H 0.01 0.48 -0.26 -0.55 8.25 7.94 1qi1A1 ILE 273 HA 0.20 0.04 0.35 -0.75 4.18 4.01 1qi1A1 ILE 273 HB 0.06 0.10 0.12 -0.04 1.89 2.12 1qi1A1 ILE 273 HG12 0.05 0.08 0.07 -0.04 1.49 1.65 1qi1A1 ILE 273 HG13 0.04 -0.04 -0.04 -0.04 1.21 1.13 1qi1A1 ILE 273 HG23 0.14 0.00 -0.23 -0.04 0.93 0.81 1qi1A1 ILE 273 HD13 0.18 0.00 -0.05 -0.04 0.88 0.96 1qi1A1 ALA 274 H 0.04 0.43 -0.11 -0.55 8.40 8.21 1qi1A1 ALA 274 HA 0.07 0.04 0.30 -0.75 4.34 4.00 1qi1A1 ALA 274 HB3 0.03 0.00 0.05 -0.04 1.41 1.45 1qi1A1 GLY 275 H 0.00 0.27 -0.47 -0.55 8.43 7.69 1qi1A1 GLY 275 HA2 -0.02 0.13 0.61 -0.51 4.01 4.22 1qi1A1 GLY 275 HA3 -0.03 -0.03 0.34 -0.51 4.01 3.78 1qi1A1 ALA 276 H -0.10 0.59 0.08 -0.55 8.40 8.42 1qi1A1 ALA 276 HA -0.23 0.13 0.37 -0.75 4.34 3.86 1qi1A1 ALA 276 HB3 -0.49 -0.02 0.10 -0.04 1.41 0.95 1qi1A1 PHE 277 H -0.05 0.60 -0.09 -0.55 8.34 8.25 1qi1A1 PHE 277 HA -0.02 0.17 0.62 -0.75 4.62 4.65 1qi1A1 PHE 277 HB2 -0.01 0.10 0.03 -0.04 3.15 3.23 1qi1A1 PHE 277 HB3 -0.01 -0.07 0.11 -0.04 3.06 3.05 1qi1A1 PHE 277 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.19 1qi1A1 PHE 277 HE2 -0.03 0.02 -0.25 -0.04 7.38 7.07 1qi1A1 PHE 277 HZ -0.03 0.01 -0.25 -0.04 7.32 7.00 1qi1A1 GLY 278 H 0.01 0.36 -0.60 -0.55 8.43 7.66 1qi1A1 GLY 278 HA2 0.09 0.01 0.46 -0.51 4.01 4.06 1qi1A1 GLY 278 HA3 0.05 0.11 0.26 -0.51 4.01 3.93 1qi1A1 TYR 279 H 0.16 0.22 0.26 -0.55 8.29 8.37 1qi1A1 TYR 279 HA 0.03 0.07 0.39 -0.75 4.56 4.30 1qi1A1 TYR 279 HB2 0.02 -0.07 -0.13 -0.04 3.06 2.83 1qi1A1 TYR 279 HB3 -0.02 0.12 -0.07 -0.04 2.98 2.97 1qi1A1 TYR 279 HD2 0.05 0.05 0.05 -0.04 7.15 7.26 1qi1A1 TYR 279 HE2 0.04 0.04 0.05 -0.04 6.85 6.94 1qi1A1 SER 280 H 0.11 0.36 -0.16 -0.55 8.46 8.23 1qi1A1 SER 280 HA 0.10 0.06 0.23 -0.75 4.49 4.12 1qi1A1 SER 280 HB2 -0.10 0.14 0.01 -0.04 3.95 3.96 1qi1A1 SER 280 HB3 0.01 -0.00 0.19 -0.04 3.93 4.10 1qi1A1 GLY 281 H -0.01 0.25 -0.83 -0.55 8.43 7.29 1qi1A1 GLY 281 HA2 -0.14 0.19 0.24 -0.51 4.01 3.80 1qi1A1 GLY 281 HA3 -0.10 0.16 0.24 -0.51 4.01 3.80 1qi1A1 GLN 282 H -0.26 0.54 -0.63 -0.55 8.47 7.57 1qi1A1 GLN 282 HA -1.25 0.05 0.52 -0.75 4.36 2.93 1qi1A1 GLN 282 HB2 -0.92 0.09 0.22 -0.04 2.15 1.49 1qi1A1 GLN 282 HB3 -0.20 -0.17 0.18 -0.04 2.02 1.79 1qi1A1 GLN 282 HG2 -0.09 0.17 -0.16 -0.04 2.40 2.29 1qi1A1 GLN 282 HG3 -0.29 0.23 -0.04 -0.04 2.39 2.24 1qi1A1 GLN 282 HE21 -0.09 -0.05 0.10 -0.04 6.97 6.89 1qi1A1 GLN 282 HE22 -0.77 0.16 0.04 -0.04 7.69 7.08 1qi1A1 ARG 283 H -0.56 0.60 -0.46 -0.55 8.46 7.49 1qi1A1 ARG 283 HA -0.21 0.08 0.77 -0.75 4.34 4.22 1qi1A1 ARG 283 HB2 -0.11 0.10 -0.08 -0.04 1.90 1.76 1qi1A1 ARG 283 HB3 -0.09 -0.17 -0.14 -0.04 1.80 1.37 1qi1A1 ARG 283 HG2 0.13 -0.04 -0.15 -0.04 1.67 1.57 1qi1A1 ARG 283 HG3 0.11 0.07 -0.55 -0.04 1.67 1.26 1qi1A1 ARG 283 HD2 0.10 -0.09 -0.24 -0.04 3.22 2.95 1qi1A1 ARG 283 HD3 0.02 0.19 -0.13 -0.04 3.22 3.25 1qi1A1 SER 284 H -0.06 0.16 0.07 -0.55 8.46 8.08 1qi1A1 SER 284 HA 0.13 0.12 0.43 -0.75 4.49 4.41 1qi1A1 SER 284 HB2 0.06 0.09 0.00 -0.04 3.95 4.07 1qi1A1 SER 284 HB3 0.11 -0.00 0.06 -0.04 3.93 4.06 1qi1A1 THR 285 H -0.05 -0.01 -0.34 -0.55 8.28 7.34 1qi1A1 THR 285 HA 0.05 0.19 0.71 -0.75 4.39 4.58 1qi1A1 THR 285 HB 0.03 -0.02 -0.14 -0.04 4.32 4.15 1qi1A1 THR 285 HG23 0.14 -0.00 -0.21 -0.04 1.22 1.11 1qi1A1 ALA 286 H -0.06 0.32 -0.52 -0.55 8.40 7.59 1qi1A1 ALA 286 HA -0.05 0.08 0.44 -0.75 4.34 4.06 1qi1A1 ALA 286 HB3 -0.11 0.05 0.01 -0.04 1.41 1.32 1qi1A1 VAL 287 H -0.07 0.04 -0.28 -0.55 8.24 7.38 1qi1A1 VAL 287 HA -0.02 0.11 0.44 -0.75 4.13 3.90 1qi1A1 VAL 287 HB -0.08 -0.01 0.14 -0.04 2.12 2.12 1qi1A1 VAL 287 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.67 1qi1A1 VAL 287 HG23 0.01 -0.01 0.00 -0.04 0.95 0.92 1qi1A1 LYS 288 H -0.04 0.56 0.22 -0.55 8.42 8.61 1qi1A1 LYS 288 HA -0.09 0.24 0.96 -0.75 4.32 4.67 1qi1A1 LYS 288 HB2 -0.03 -0.13 -0.05 -0.04 1.87 1.63 1qi1A1 LYS 288 HB3 -0.02 0.03 0.15 -0.04 1.79 1.91 1qi1A1 LYS 288 HG2 -0.06 0.05 -0.08 -0.04 1.46 1.33 1qi1A1 LYS 288 HG3 -0.05 0.11 -0.22 -0.04 1.46 1.26 1qi1A1 LYS 288 HD2 -0.03 0.15 0.22 -0.04 1.69 1.98 1qi1A1 LYS 288 HD3 0.02 -0.06 0.16 -0.04 1.68 1.76 1qi1A1 LYS 288 HE2 0.14 -0.18 0.08 -0.04 2.99 2.99 1qi1A1 LYS 288 HE3 -0.05 0.08 0.11 -0.04 2.99 3.09 1qi1A1 ARG 289 H -0.05 0.21 -0.02 -0.55 8.46 8.04 1qi1A1 ARG 289 HA -0.07 0.22 0.59 -0.75 4.34 4.33 1qi1A1 ARG 289 HB2 -0.12 -0.09 -0.07 -0.04 1.90 1.58 1qi1A1 ARG 289 HB3 -0.10 0.26 -0.07 -0.04 1.80 1.84 1qi1A1 ARG 289 HG2 -0.04 0.04 -0.44 -0.04 1.67 1.18 1qi1A1 ARG 289 HG3 -0.05 -0.26 -0.06 -0.04 1.67 1.25 1qi1A1 ARG 289 HD2 -0.19 -0.11 -0.09 -0.04 3.22 2.79 1qi1A1 ARG 289 HD3 -0.17 0.17 -0.09 -0.04 3.22 3.10 1qi1A1 VAL 290 H -0.05 0.60 0.29 -0.55 8.24 8.53 1qi1A1 VAL 290 HA -0.02 0.13 0.99 -0.75 4.13 4.48 1qi1A1 VAL 290 HB -0.03 -0.05 0.21 -0.04 2.12 2.21 1qi1A1 VAL 290 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 1qi1A1 VAL 290 HG23 -0.05 0.03 -0.12 -0.04 0.95 0.76 1qi1A1 LEU 291 H -0.01 0.46 0.13 -0.55 8.37 8.41 1qi1A1 LEU 291 HA -0.03 0.43 0.97 -0.75 4.35 4.96 1qi1A1 LEU 291 HB2 0.00 -0.12 0.20 -0.04 1.64 1.69 1qi1A1 LEU 291 HB3 -0.01 -0.07 0.09 -0.04 1.64 1.60 1qi1A1 LEU 291 HG -0.03 -0.02 -0.18 -0.04 1.64 1.37 1qi1A1 LEU 291 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 1qi1A1 LEU 291 HD23 -0.09 0.06 -0.21 -0.04 0.89 0.60 1qi1A1 VAL 292 H -0.02 0.46 0.03 -0.55 8.24 8.16 1qi1A1 VAL 292 HA 0.00 0.12 1.05 -0.75 4.13 4.55 1qi1A1 VAL 292 HB -0.02 0.01 -0.05 -0.04 2.12 2.01 1qi1A1 VAL 292 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.83 1qi1A1 VAL 292 HG23 -0.01 0.05 -0.22 -0.04 0.95 0.72 1qi1A1 MET 293 H 0.01 0.55 0.24 -0.55 8.47 8.72 1qi1A1 MET 293 HA 0.01 0.09 0.44 -0.75 4.52 4.30 1qi1A1 MET 293 HB2 0.01 0.02 0.12 -0.04 2.15 2.26 1qi1A1 MET 293 HB3 0.01 -0.03 0.02 -0.04 2.03 1.99 1qi1A1 MET 293 HG2 0.02 0.16 0.02 -0.04 2.63 2.78 1qi1A1 MET 293 HG3 0.02 -0.22 0.10 -0.04 2.56 2.43 1qi1A1 MET 293 HE3 0.01 0.04 -0.11 -0.04 2.10 2.00 1qi1A1 GLU 294 H 0.00 0.71 0.39 -0.55 8.60 9.16 1qi1A1 GLU 294 HA 0.00 0.03 0.38 -0.75 4.29 3.96 1qi1A1 GLU 294 HB2 0.00 0.15 0.13 -0.04 2.09 2.34 1qi1A1 GLU 294 HB3 0.01 -0.07 0.18 -0.04 1.99 2.06 1qi1A1 GLU 294 HG2 0.00 0.05 -0.00 -0.04 2.34 2.35 1qi1A1 GLU 294 HG3 0.00 -0.01 -0.18 -0.04 2.34 2.11 1qi1A1 SER 295 H 0.01 0.07 -0.14 -0.55 8.46 7.85 1qi1A1 SER 295 HA 0.01 0.10 0.34 -0.75 4.49 4.18 1qi1A1 SER 295 HB2 0.01 0.06 0.13 -0.04 3.95 4.11 1qi1A1 SER 295 HB3 0.01 -0.04 0.12 -0.04 3.93 3.98 1qi1A1 VAL 296 H 0.00 0.43 -0.31 -0.55 8.24 7.81 1qi1A1 VAL 296 HA 0.00 0.21 1.00 -0.75 4.13 4.59 1qi1A1 VAL 296 HB -0.00 -0.07 0.12 -0.04 2.12 2.12 1qi1A1 VAL 296 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 1qi1A1 VAL 296 HG23 0.00 0.01 -0.16 -0.04 0.95 0.77 1qi1A1 ALA 297 H -0.00 0.49 -0.08 -0.55 8.40 8.26 1qi1A1 ALA 297 HA -0.01 -0.00 0.29 -0.75 4.34 3.87 1qi1A1 ALA 297 HB3 -0.00 0.04 0.02 -0.04 1.41 1.43 1qi1A1 ASP 298 H -0.00 0.22 -0.10 -0.55 8.40 7.98 1qi1A1 ASP 298 HA -0.00 0.08 0.35 -0.75 4.63 4.31 1qi1A1 ASP 298 HB2 0.00 -0.01 0.07 -0.04 2.71 2.73 1qi1A1 ASP 298 HB3 -0.00 0.05 -0.03 -0.04 2.70 2.68 1qi1A1 GLU 299 H -0.00 0.13 -0.22 -0.55 8.60 7.96 1qi1A1 GLU 299 HA -0.00 0.08 0.36 -0.75 4.29 3.97 1qi1A1 GLU 299 HB2 -0.00 0.02 0.10 -0.04 2.09 2.17 1qi1A1 GLU 299 HB3 -0.00 0.04 0.10 -0.04 1.99 2.08 1qi1A1 GLU 299 HG2 -0.01 -0.03 -0.18 -0.04 2.34 2.09 1qi1A1 GLU 299 HG3 -0.00 0.02 0.02 -0.04 2.34 2.34 1qi1A1 LEU 300 H -0.01 0.55 -0.10 -0.55 8.37 8.26 1qi1A1 LEU 300 HA -0.03 -0.01 0.40 -0.75 4.35 3.95 1qi1A1 LEU 300 HB2 -0.03 -0.03 0.07 -0.04 1.64 1.61 1qi1A1 LEU 300 HB3 -0.03 0.10 0.13 -0.04 1.64 1.81 1qi1A1 LEU 300 HG -0.05 0.04 -0.32 -0.04 1.64 1.28 1qi1A1 LEU 300 HD13 -0.09 -0.03 -0.01 -0.04 0.93 0.76 1qi1A1 LEU 300 HD23 -0.07 -0.01 -0.11 -0.04 0.89 0.65 1qi1A1 VAL 301 H -0.01 0.69 -0.05 -0.55 8.24 8.32 1qi1A1 VAL 301 HA -0.01 -0.03 0.31 -0.75 4.13 3.65 1qi1A1 VAL 301 HB -0.00 0.13 0.14 -0.04 2.12 2.34 1qi1A1 VAL 301 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1qi1A1 VAL 301 HG23 -0.00 0.00 0.04 -0.04 0.95 0.95 1qi1A1 GLU 302 H -0.01 0.45 -0.31 -0.55 8.60 8.18 1qi1A1 GLU 302 HA -0.01 0.03 0.38 -0.75 4.29 3.94 1qi1A1 GLU 302 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 1qi1A1 GLU 302 HB3 -0.01 0.13 0.16 -0.04 1.99 2.23 1qi1A1 GLU 302 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.26 1qi1A1 GLU 302 HG3 -0.01 -0.01 -0.20 -0.04 2.34 2.08 1qi1A1 LYS 303 H -0.01 0.44 -0.11 -0.55 8.42 8.18 1qi1A1 LYS 303 HA -0.01 0.01 0.39 -0.75 4.32 3.96 1qi1A1 LYS 303 HB2 -0.02 0.14 0.23 -0.04 1.87 2.17 1qi1A1 LYS 303 HB3 -0.02 -0.06 0.02 -0.04 1.79 1.69 1qi1A1 LYS 303 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 1qi1A1 LYS 303 HG3 -0.01 0.22 0.07 -0.04 1.46 1.69 1qi1A1 LYS 303 HD2 -0.02 0.03 -0.17 -0.04 1.69 1.48 1qi1A1 LYS 303 HD3 -0.02 -0.04 -0.13 -0.04 1.68 1.46 1qi1A1 LYS 303 HE2 -0.01 0.04 -0.14 -0.04 2.99 2.84 1qi1A1 LYS 303 HE3 -0.01 -0.22 -0.25 -0.04 2.99 2.47 1qi1A1 ILE 304 H -0.01 0.50 -0.04 -0.55 8.25 8.15 1qi1A1 ILE 304 HA 0.01 0.01 0.28 -0.75 4.18 3.72 1qi1A1 ILE 304 HB 0.01 0.12 0.09 -0.04 1.89 2.07 1qi1A1 ILE 304 HG12 -0.02 -0.03 0.02 -0.04 1.49 1.42 1qi1A1 ILE 304 HG13 -0.03 0.16 -0.03 -0.04 1.21 1.27 1qi1A1 ILE 304 HG23 0.08 -0.00 -0.15 -0.04 0.93 0.82 1qi1A1 ILE 304 HD13 -0.03 -0.02 -0.13 -0.04 0.88 0.66 1qi1A1 ARG 305 H -0.01 0.60 -0.27 -0.55 8.46 8.23 1qi1A1 ARG 305 HA -0.03 -0.02 0.28 -0.75 4.34 3.81 1qi1A1 ARG 305 HB2 -0.01 0.17 0.15 -0.04 1.90 2.17 1qi1A1 ARG 305 HB3 -0.02 0.05 0.10 -0.04 1.80 1.89 1qi1A1 ARG 305 HG2 -0.04 -0.02 -0.02 -0.04 1.67 1.55 1qi1A1 ARG 305 HG3 -0.02 -0.08 -0.01 -0.04 1.67 1.51 1qi1A1 ARG 305 HD2 -0.02 0.12 0.06 -0.04 3.22 3.33 1qi1A1 ARG 305 HD3 -0.02 -0.06 0.01 -0.04 3.22 3.11 1qi1A1 GLU 306 H -0.02 0.57 -0.02 -0.55 8.60 8.59 1qi1A1 GLU 306 HA -0.03 0.02 0.44 -0.75 4.29 3.96 1qi1A1 GLU 306 HB2 -0.02 0.07 0.15 -0.04 2.09 2.25 1qi1A1 GLU 306 HB3 -0.02 -0.05 0.03 -0.04 1.99 1.91 1qi1A1 GLU 306 HG2 -0.02 -0.04 0.05 -0.04 2.34 2.29 1qi1A1 GLU 306 HG3 -0.02 0.32 0.14 -0.04 2.34 2.75 1qi1A1 LYS 307 H -0.02 0.60 -0.17 -0.55 8.42 8.28 1qi1A1 LYS 307 HA -0.03 0.01 0.40 -0.75 4.32 3.94 1qi1A1 LYS 307 HB2 -0.00 0.11 0.08 -0.04 1.87 2.02 1qi1A1 LYS 307 HB3 -0.01 -0.06 -0.03 -0.04 1.79 1.65 1qi1A1 LYS 307 HG2 -0.01 -0.05 -0.04 -0.04 1.46 1.32 1qi1A1 LYS 307 HG3 -0.01 0.18 -0.03 -0.04 1.46 1.56 1qi1A1 LYS 307 HD2 -0.01 -0.08 -0.32 -0.04 1.69 1.24 1qi1A1 LYS 307 HD3 0.00 0.02 -0.19 -0.04 1.68 1.47 1qi1A1 LYS 307 HE2 -0.01 -0.05 -0.13 -0.04 2.99 2.76 1qi1A1 LYS 307 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.89 1qi1A1 VAL 308 H -0.06 0.60 -0.14 -0.55 8.24 8.09 1qi1A1 VAL 308 HA -0.25 -0.01 0.40 -0.75 4.13 3.51 1qi1A1 VAL 308 HB -0.13 0.17 0.13 -0.04 2.12 2.25 1qi1A1 VAL 308 HG13 -0.35 -0.02 -0.17 -0.04 0.97 0.39 1qi1A1 VAL 308 HG23 -0.17 0.05 -0.08 -0.04 0.95 0.72 1qi1A1 LEU 309 H -0.08 0.41 -0.18 -0.55 8.37 7.97 1qi1A1 LEU 309 HA -0.08 0.02 0.37 -0.75 4.35 3.90 1qi1A1 LEU 309 HB2 -0.05 0.22 0.11 -0.04 1.64 1.89 1qi1A1 LEU 309 HB3 -0.05 -0.08 0.15 -0.04 1.64 1.62 1qi1A1 LEU 309 HG -0.06 0.29 0.12 -0.04 1.64 1.95 1qi1A1 LEU 309 HD13 -0.03 -0.04 0.03 -0.04 0.93 0.85 1qi1A1 LEU 309 HD23 -0.06 -0.02 0.06 -0.04 0.89 0.82 1qi1A1 ALA 310 H -0.07 0.34 -0.93 -0.55 8.40 7.19 1qi1A1 ALA 310 HA -0.04 0.12 0.84 -0.75 4.34 4.51 1qi1A1 ALA 310 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 1qi1A1 LEU 311 H -0.10 0.60 0.02 -0.55 8.37 8.34 1qi1A1 LEU 311 HA -0.04 -0.05 0.60 -0.75 4.35 4.10 1qi1A1 LEU 311 HB2 -0.16 0.12 0.20 -0.04 1.64 1.75 1qi1A1 LEU 311 HB3 -0.09 -0.05 0.05 -0.04 1.64 1.51 1qi1A1 LEU 311 HG -0.16 0.10 0.16 -0.04 1.64 1.70 1qi1A1 LEU 311 HD13 -0.45 -0.01 0.02 -0.04 0.93 0.45 1qi1A1 LEU 311 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.78 1qi1A1 THR 312 H -0.02 0.06 0.28 -0.55 8.28 8.05 1qi1A1 THR 312 HA -0.02 0.14 0.53 -0.75 4.39 4.29 1qi1A1 THR 312 HB -0.00 0.04 0.06 -0.04 4.32 4.38 1qi1A1 THR 312 HG23 -0.01 0.04 0.11 -0.04 1.22 1.32 1qi1A1 ILE 313 H -0.01 0.23 0.21 -0.55 8.25 8.13 1qi1A1 ILE 313 HA -0.00 0.21 1.02 -0.75 4.18 4.65 1qi1A1 ILE 313 HB -0.02 -0.05 0.12 -0.04 1.89 1.91 1qi1A1 ILE 313 HG12 -0.04 0.03 -0.13 -0.04 1.49 1.31 1qi1A1 ILE 313 HG13 -0.04 0.09 -0.26 -0.04 1.21 0.96 1qi1A1 ILE 313 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.76 1qi1A1 ILE 313 HD13 -0.05 -0.01 0.00 -0.04 0.88 0.79 1qi1A1 GLY 314 H 0.02 0.85 0.26 -0.55 8.43 9.01 1qi1A1 GLY 314 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 1qi1A1 GLY 314 HA3 0.01 0.02 0.57 -0.51 4.01 4.10 1qi1A1 ASN 315 H 0.02 0.13 0.10 -0.55 8.53 8.24 1qi1A1 ASN 315 HA 0.04 0.31 0.80 -0.75 4.76 5.15 1qi1A1 ASN 315 HB2 0.02 -0.01 0.06 -0.04 2.88 2.91 1qi1A1 ASN 315 HB3 0.03 -0.08 0.01 -0.04 2.79 2.71 1qi1A1 ASN 315 HD21 0.01 0.06 -0.01 -0.04 7.03 7.05 1qi1A1 ASN 315 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 1qi1A1 PRO 316 HA 0.07 0.07 0.20 -0.51 4.44 4.27 1qi1A1 PRO 316 HB2 0.07 -0.10 0.09 -0.04 2.28 2.29 1qi1A1 PRO 316 HB3 0.09 0.48 -0.09 -0.04 2.02 2.45 1qi1A1 PRO 316 HG2 0.08 0.03 0.10 -0.04 2.03 2.19 1qi1A1 PRO 316 HG3 0.09 0.20 -0.12 -0.04 2.03 2.16 1qi1A1 PRO 316 HD2 0.05 0.03 0.19 -0.04 3.68 3.91 1qi1A1 PRO 316 HD3 0.06 0.26 0.28 -0.04 3.65 4.20 1qi1A1 GLU 317 H 0.05 0.18 -0.07 -0.55 8.60 8.21 1qi1A1 GLU 317 HA 0.04 0.03 0.38 -0.75 4.29 3.98 1qi1A1 GLU 317 HB2 -0.03 0.05 0.12 -0.04 2.09 2.18 1qi1A1 GLU 317 HB3 0.01 0.01 0.11 -0.04 1.99 2.09 1qi1A1 GLU 317 HG2 0.01 0.06 -0.28 -0.04 2.34 2.09 1qi1A1 GLU 317 HG3 -0.01 0.04 -0.07 -0.04 2.34 2.27 1qi1A1 ASP 318 H 0.03 0.38 -0.80 -0.55 8.40 7.46 1qi1A1 ASP 318 HA 0.01 0.19 0.85 -0.75 4.63 4.93 1qi1A1 ASP 318 HB2 0.02 0.06 0.02 -0.04 2.71 2.76 1qi1A1 ASP 318 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 1qi1A1 ASP 319 H 0.06 0.63 -0.04 -0.55 8.40 8.49 1qi1A1 ASP 319 HA 0.05 -0.09 0.36 -0.75 4.63 4.20 1qi1A1 ASP 319 HB2 0.03 0.15 -0.20 -0.04 2.71 2.66 1qi1A1 ASP 319 HB3 0.03 -0.01 0.15 -0.04 2.70 2.83 1qi1A1 ALA 320 H 0.04 0.12 -0.41 -0.55 8.40 7.61 1qi1A1 ALA 320 HA 0.02 0.05 0.26 -0.75 4.34 3.92 1qi1A1 ALA 320 HB3 0.03 0.00 -0.43 -0.04 1.41 0.97 1qi1A1 ASP 321 H 0.01 0.11 0.12 -0.55 8.40 8.10 1qi1A1 ASP 321 HA 0.04 -0.01 0.49 -0.75 4.63 4.40 1qi1A1 ASP 321 HB2 -0.00 0.25 0.25 -0.04 2.71 3.16 1qi1A1 ASP 321 HB3 0.03 0.01 0.08 -0.04 2.70 2.77 1qi1A1 ILE 322 H 0.02 0.61 0.15 -0.55 8.25 8.47 1qi1A1 ILE 322 HA 0.06 0.10 0.89 -0.75 4.18 4.48 1qi1A1 ILE 322 HB -0.00 -0.08 0.20 -0.04 1.89 1.97 1qi1A1 ILE 322 HG12 -0.03 -0.03 -0.07 -0.04 1.49 1.33 1qi1A1 ILE 322 HG13 -0.06 0.03 0.03 -0.04 1.21 1.18 1qi1A1 ILE 322 HG23 0.03 0.01 -0.03 -0.04 0.93 0.90 1qi1A1 ILE 322 HD13 0.08 0.02 -0.05 -0.04 0.88 0.90 1qi1A1 THR 323 H 0.07 0.19 0.08 -0.55 8.28 8.07 1qi1A1 THR 323 HA 0.05 0.33 0.91 -0.75 4.39 4.92 1qi1A1 THR 323 HB 0.09 0.01 0.12 -0.04 4.32 4.51 1qi1A1 THR 323 HG23 0.08 -0.02 -0.37 -0.04 1.22 0.86 1qi1A1 PRO 324 HA 0.03 -0.01 0.34 -0.51 4.44 4.29 1qi1A1 PRO 324 HB2 0.05 0.02 -0.08 -0.04 2.28 2.22 1qi1A1 PRO 324 HB3 0.03 -0.02 -0.05 -0.04 2.02 1.93 1qi1A1 PRO 324 HG2 0.04 -0.06 0.07 -0.04 2.03 2.04 1qi1A1 PRO 324 HG3 0.03 0.01 0.05 -0.04 2.03 2.07 1qi1A1 PRO 324 HD2 0.06 0.03 0.22 -0.04 3.68 3.95 1qi1A1 PRO 324 HD3 0.04 0.38 0.29 -0.04 3.65 4.33 1qi1A1 LEU 325 H 0.03 0.41 0.30 -0.55 8.37 8.55 1qi1A1 LEU 325 HA 0.00 0.15 0.51 -0.75 4.35 4.26 1qi1A1 LEU 325 HB2 0.03 -0.06 0.20 -0.04 1.64 1.77 1qi1A1 LEU 325 HB3 0.03 -0.09 0.19 -0.04 1.64 1.74 1qi1A1 LEU 325 HG 0.03 0.06 0.27 -0.04 1.64 1.96 1qi1A1 LEU 325 HD13 0.07 -0.02 0.06 -0.04 0.93 1.00 1qi1A1 LEU 325 HD23 0.01 0.05 0.15 -0.04 0.89 1.06 1qi1A1 ILE 326 H -0.02 0.16 0.20 -0.55 8.25 8.05 1qi1A1 ILE 326 HA -0.03 0.14 0.32 -0.75 4.18 3.86 1qi1A1 ILE 326 HB -0.46 0.10 0.19 -0.04 1.89 1.68 1qi1A1 ILE 326 HG12 -0.99 -0.09 0.07 -0.04 1.49 0.44 1qi1A1 ILE 326 HG13 -0.27 -0.06 0.02 -0.04 1.21 0.87 1qi1A1 ILE 326 HG23 -0.45 -0.03 0.05 -0.04 0.93 0.46 1qi1A1 ILE 326 HD13 0.07 0.04 0.12 -0.04 0.88 1.07 1qi1A1 ASP 327 H -0.05 0.11 -0.17 -0.55 8.40 7.74 1qi1A1 ASP 327 HA -0.01 0.27 0.48 -0.75 4.63 4.62 1qi1A1 ASP 327 HB2 -0.02 -0.15 0.22 -0.04 2.71 2.72 1qi1A1 ASP 327 HB3 -0.05 0.28 0.01 -0.04 2.70 2.90 1qi1A1 THR 328 H 0.00 0.22 0.17 -0.55 8.28 8.12 1qi1A1 THR 328 HA 0.02 0.15 0.43 -0.75 4.39 4.24 1qi1A1 THR 328 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 1qi1A1 THR 328 HG23 0.02 0.03 -0.06 -0.04 1.22 1.17 1qi1A1 LYS 329 H 0.00 0.11 -0.00 -0.55 8.42 7.98 1qi1A1 LYS 329 HA 0.03 0.09 0.42 -0.75 4.32 4.11 1qi1A1 LYS 329 HB2 0.00 0.02 0.13 -0.04 1.87 1.98 1qi1A1 LYS 329 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.77 1qi1A1 LYS 329 HG2 -0.01 0.04 -0.16 -0.04 1.46 1.29 1qi1A1 LYS 329 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 1qi1A1 LYS 329 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1qi1A1 LYS 329 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 1qi1A1 LYS 329 HE2 -0.04 -0.05 -0.00 -0.04 2.99 2.86 1qi1A1 LYS 329 HE3 -0.05 0.03 -0.04 -0.04 2.99 2.89 1qi1A1 SER 330 H 0.01 0.04 -0.52 -0.55 8.46 7.44 1qi1A1 SER 330 HA 0.08 0.10 0.43 -0.75 4.49 4.33 1qi1A1 SER 330 HB2 -0.03 -0.10 0.07 -0.04 3.95 3.85 1qi1A1 SER 330 HB3 0.02 0.08 0.16 -0.04 3.93 4.14 1qi1A1 ALA 331 H 0.04 0.50 0.15 -0.55 8.40 8.55 1qi1A1 ALA 331 HA 0.07 0.06 0.41 -0.75 4.34 4.13 1qi1A1 ALA 331 HB3 0.04 0.02 0.13 -0.04 1.41 1.55 1qi1A1 ASP 332 H 0.06 0.53 -0.40 -0.55 8.40 8.04 1qi1A1 ASP 332 HA 0.05 0.02 0.42 -0.75 4.63 4.36 1qi1A1 ASP 332 HB2 0.07 0.14 0.15 -0.04 2.71 3.04 1qi1A1 ASP 332 HB3 0.06 -0.06 -0.00 -0.04 2.70 2.66 1qi1A1 TYR 333 H 0.19 0.46 0.01 -0.55 8.29 8.40 1qi1A1 TYR 333 HA 0.03 -0.05 0.35 -0.75 4.56 4.14 1qi1A1 TYR 333 HB2 0.03 -0.01 0.19 -0.04 3.06 3.23 1qi1A1 TYR 333 HB3 0.04 0.19 0.23 -0.04 2.98 3.40 1qi1A1 TYR 333 HD2 0.05 0.08 -0.01 -0.04 7.15 7.22 1qi1A1 TYR 333 HE2 0.06 0.08 -0.08 -0.04 6.85 6.88 1qi1A1 VAL 334 H 0.15 0.54 -0.26 -0.55 8.24 8.12 1qi1A1 VAL 334 HA -0.03 0.02 0.36 -0.75 4.13 3.72 1qi1A1 VAL 334 HB 0.08 0.11 0.08 -0.04 2.12 2.35 1qi1A1 VAL 334 HG13 0.07 -0.02 -0.18 -0.04 0.97 0.79 1qi1A1 VAL 334 HG23 0.17 0.06 -0.14 -0.04 0.95 1.00 1qi1A1 GLU 335 H 0.03 0.53 -0.17 -0.55 8.60 8.44 1qi1A1 GLU 335 HA 0.03 -0.05 0.29 -0.75 4.29 3.81 1qi1A1 GLU 335 HB2 0.03 0.22 0.27 -0.04 2.09 2.57 1qi1A1 GLU 335 HB3 0.02 -0.10 0.02 -0.04 1.99 1.89 1qi1A1 GLU 335 HG2 0.03 0.13 0.06 -0.04 2.34 2.52 1qi1A1 GLU 335 HG3 0.03 -0.05 -0.01 -0.04 2.34 2.27 1qi1A1 GLY 336 H -0.06 0.45 -0.44 -0.55 8.43 7.84 1qi1A1 GLY 336 HA2 -0.03 -0.02 0.41 -0.51 4.01 3.86 1qi1A1 GLY 336 HA3 -0.09 0.06 0.30 -0.51 4.01 3.78 1qi1A1 LEU 337 H -0.22 0.52 0.01 -0.55 8.37 8.13 1qi1A1 LEU 337 HA -0.10 -0.10 0.34 -0.75 4.35 3.74 1qi1A1 LEU 337 HB2 -0.10 0.21 0.15 -0.04 1.64 1.86 1qi1A1 LEU 337 HB3 -0.06 -0.07 -0.02 -0.04 1.64 1.46 1qi1A1 LEU 337 HG -0.56 0.09 0.05 -0.04 1.64 1.19 1qi1A1 LEU 337 HD13 -0.17 0.03 -0.13 -0.04 0.93 0.61 1qi1A1 LEU 337 HD23 -0.08 -0.03 -0.15 -0.04 0.89 0.59 1qi1A1 ILE 338 H 0.01 0.57 -0.31 -0.55 8.25 7.97 1qi1A1 ILE 338 HA 0.24 -0.02 0.26 -0.75 4.18 3.91 1qi1A1 ILE 338 HB 0.09 0.12 0.12 -0.04 1.89 2.18 1qi1A1 ILE 338 HG12 0.18 -0.05 -0.09 -0.04 1.49 1.49 1qi1A1 ILE 338 HG13 0.07 0.38 -0.08 -0.04 1.21 1.54 1qi1A1 ILE 338 HG23 0.26 -0.02 -0.13 -0.04 0.93 1.00 1qi1A1 ILE 338 HD13 0.06 -0.02 -0.16 -0.04 0.88 0.72 1qi1A1 ASN 339 H 0.03 0.61 -0.01 -0.55 8.53 8.61 1qi1A1 ASN 339 HA 0.04 -0.02 0.34 -0.75 4.76 4.37 1qi1A1 ASN 339 HB2 -0.00 0.10 0.24 -0.04 2.88 3.18 1qi1A1 ASN 339 HB3 0.01 -0.06 0.05 -0.04 2.79 2.75 1qi1A1 ASN 339 HD21 0.02 -0.07 -0.02 -0.04 7.03 6.92 1qi1A1 ASN 339 HD22 0.01 -0.05 0.00 -0.04 7.74 7.66 1qi1A1 ASP 340 H -0.03 0.64 -0.00 -0.55 8.40 8.46 1qi1A1 ASP 340 HA -0.03 -0.01 0.36 -0.75 4.63 4.20 1qi1A1 ASP 340 HB2 -0.03 0.02 0.11 -0.04 2.71 2.77 1qi1A1 ASP 340 HB3 -0.06 0.11 0.16 -0.04 2.70 2.87 1qi1A1 ALA 341 H -0.16 0.58 -0.17 -0.55 8.40 8.11 1qi1A1 ALA 341 HA -0.20 -0.06 0.48 -0.75 4.34 3.81 1qi1A1 ALA 341 HB3 -0.59 0.00 0.10 -0.04 1.41 0.88 1qi1A1 ASN 342 H -0.23 0.70 0.04 -0.55 8.53 8.49 1qi1A1 ASN 342 HA -0.05 0.02 0.30 -0.75 4.76 4.28 1qi1A1 ASN 342 HB2 0.15 0.11 0.08 -0.04 2.88 3.17 1qi1A1 ASN 342 HB3 0.04 0.02 0.14 -0.04 2.79 2.96 1qi1A1 ASN 342 HD21 0.11 -0.02 -0.01 -0.04 7.03 7.06 1qi1A1 ASN 342 HD22 0.12 -0.02 -0.04 -0.04 7.74 7.76 1qi1A1 ASP 343 H -0.04 0.87 -0.02 -0.55 8.40 8.65 1qi1A1 ASP 343 HA -0.01 -0.01 0.37 -0.75 4.63 4.22 1qi1A1 ASP 343 HB2 -0.03 0.10 0.12 -0.04 2.71 2.87 1qi1A1 ASP 343 HB3 -0.01 -0.06 0.01 -0.04 2.70 2.60 1qi1A1 LYS 344 H -0.06 0.52 -0.16 -0.55 8.42 8.15 1qi1A1 LYS 344 HA -0.02 0.04 0.48 -0.75 4.32 4.07 1qi1A1 LYS 344 HB2 -0.07 0.02 0.19 -0.04 1.87 1.97 1qi1A1 LYS 344 HB3 -0.03 -0.11 0.15 -0.04 1.79 1.76 1qi1A1 LYS 344 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.39 1qi1A1 LYS 344 HG3 -0.03 0.11 0.11 -0.04 1.46 1.61 1qi1A1 LYS 344 HD2 -0.03 -0.14 0.00 -0.04 1.69 1.49 1qi1A1 LYS 344 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 1qi1A1 LYS 344 HE2 0.00 -0.03 0.04 -0.04 2.99 2.96 1qi1A1 LYS 344 HE3 -0.01 -0.04 0.04 -0.04 2.99 2.95 1qi1A1 GLY 345 H -0.04 0.47 -0.57 -0.55 8.43 7.75 1qi1A1 GLY 345 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.81 1qi1A1 GLY 345 HA3 -0.01 0.10 0.92 -0.51 4.01 4.51 1qi1A1 ALA 346 H -0.11 0.44 -0.04 -0.55 8.40 8.14 1qi1A1 ALA 346 HA -0.03 0.12 0.20 -0.75 4.34 3.87 1qi1A1 ALA 346 HB3 -0.39 -0.07 -0.21 -0.04 1.41 0.70 1qi1A1 THR 347 H 0.17 0.59 0.14 -0.55 8.28 8.63 1qi1A1 THR 347 HA 0.15 0.24 1.00 -0.75 4.39 5.02 1qi1A1 THR 347 HB 0.08 -0.15 0.06 -0.04 4.32 4.27 1qi1A1 THR 347 HG23 0.04 -0.01 -0.19 -0.04 1.22 1.02 1qi1A1 ALA 348 H 0.21 0.21 0.03 -0.55 8.40 8.30 1qi1A1 ALA 348 HA -0.32 0.15 0.66 -0.75 4.34 4.07 1qi1A1 ALA 348 HB3 -0.28 0.04 0.09 -0.04 1.41 1.23 1qi1A1 LEU 349 H -0.09 0.76 0.49 -0.55 8.37 8.98 1qi1A1 LEU 349 HA -0.03 0.11 0.70 -0.75 4.35 4.38 1qi1A1 LEU 349 HB2 -0.03 -0.02 0.10 -0.04 1.64 1.64 1qi1A1 LEU 349 HB3 -0.02 -0.04 0.12 -0.04 1.64 1.65 1qi1A1 LEU 349 HG 0.01 0.16 0.11 -0.04 1.64 1.88 1qi1A1 LEU 349 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.82 1qi1A1 LEU 349 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.74 1qi1A1 THR 350 H -0.14 0.06 0.05 -0.55 8.28 7.70 1qi1A1 THR 350 HA -0.07 0.19 0.82 -0.75 4.39 4.58 1qi1A1 THR 350 HB -0.10 0.10 0.11 -0.04 4.32 4.38 1qi1A1 THR 350 HG23 -0.09 -0.01 -0.10 -0.04 1.22 0.98 1qi1A1 GLU 351 H -0.07 0.13 0.06 -0.55 8.60 8.18 1qi1A1 GLU 351 HA -0.06 0.03 0.39 -0.75 4.29 3.90 1qi1A1 GLU 351 HB2 -0.04 -0.01 0.06 -0.04 2.09 2.06 1qi1A1 GLU 351 HB3 -0.05 0.01 0.04 -0.04 1.99 1.95 1qi1A1 GLU 351 HG2 -0.03 0.11 -0.51 -0.04 2.34 1.87 1qi1A1 GLU 351 HG3 -0.03 -0.02 -0.04 -0.04 2.34 2.21 1qi1A1 ILE 352 H -0.05 0.13 0.15 -0.55 8.25 7.93 1qi1A1 ILE 352 HA -0.06 0.15 0.59 -0.75 4.18 4.11 1qi1A1 ILE 352 HB -0.01 -0.03 0.15 -0.04 1.89 1.97 1qi1A1 ILE 352 HG12 -0.14 0.03 -0.06 -0.04 1.49 1.29 1qi1A1 ILE 352 HG13 -0.09 0.04 0.05 -0.04 1.21 1.17 1qi1A1 ILE 352 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.77 1qi1A1 ILE 352 HD13 0.10 -0.01 -0.03 -0.04 0.88 0.89 1qi1A1 LYS 353 H -0.02 0.30 0.11 -0.55 8.42 8.26 1qi1A1 LYS 353 HA -0.00 0.06 0.56 -0.75 4.32 4.18 1qi1A1 LYS 353 HB2 -0.02 0.11 -0.26 -0.04 1.87 1.66 1qi1A1 LYS 353 HB3 -0.02 0.01 -0.17 -0.04 1.79 1.58 1qi1A1 LYS 353 HG2 -0.01 -0.01 -0.42 -0.04 1.46 0.98 1qi1A1 LYS 353 HG3 -0.01 -0.00 -0.06 -0.04 1.46 1.35 1qi1A1 LYS 353 HD2 -0.01 0.00 -0.09 -0.04 1.69 1.55 1qi1A1 LYS 353 HD3 -0.02 0.01 -0.12 -0.04 1.68 1.51 1qi1A1 LYS 353 HE2 -0.01 -0.01 -0.12 -0.04 2.99 2.81 1qi1A1 LYS 353 HE3 -0.01 -0.00 -0.08 -0.04 2.99 2.87 1qi1A1 ARG 354 H 0.00 0.21 0.11 -0.55 8.46 8.23 1qi1A1 ARG 354 HA 0.01 0.36 1.02 -0.75 4.34 4.98 1qi1A1 ARG 354 HB2 0.02 0.01 -0.15 -0.04 1.90 1.74 1qi1A1 ARG 354 HB3 0.01 -0.04 0.04 -0.04 1.80 1.77 1qi1A1 ARG 354 HG2 0.01 -0.08 -0.53 -0.04 1.67 1.03 1qi1A1 ARG 354 HG3 0.02 -0.02 -0.52 -0.04 1.67 1.10 1qi1A1 ARG 354 HD2 0.03 0.01 -0.14 -0.04 3.22 3.07 1qi1A1 ARG 354 HD3 0.02 -0.06 -0.10 -0.04 3.22 3.04 1qi1A1 GLU 355 H 0.01 0.83 0.09 -0.55 8.60 8.99 1qi1A1 GLU 355 HA 0.01 0.14 0.85 -0.75 4.29 4.54 1qi1A1 GLU 355 HB2 0.01 -0.03 0.23 -0.04 2.09 2.26 1qi1A1 GLU 355 HB3 0.00 -0.00 0.07 -0.04 1.99 2.02 1qi1A1 GLU 355 HG2 -0.00 0.02 -0.15 -0.04 2.34 2.17 1qi1A1 GLU 355 HG3 0.00 0.03 -0.20 -0.04 2.34 2.13 1qi1A1 GLY 356 H 0.01 0.23 -0.04 -0.55 8.43 8.08 1qi1A1 GLY 356 HA2 0.01 0.04 0.34 -0.51 4.01 3.88 1qi1A1 GLY 356 HA3 0.01 0.10 0.56 -0.51 4.01 4.17 1qi1A1 ASN 357 H 0.02 0.27 0.26 -0.55 8.53 8.53 1qi1A1 ASN 357 HA 0.02 0.17 0.78 -0.75 4.76 4.97 1qi1A1 ASN 357 HB2 0.02 0.12 0.04 -0.04 2.88 3.02 1qi1A1 ASN 357 HB3 0.02 0.02 0.11 -0.04 2.79 2.89 1qi1A1 ASN 357 HD21 0.01 -0.22 -0.14 -0.04 7.03 6.64 1qi1A1 ASN 357 HD22 0.01 0.25 -0.13 -0.04 7.74 7.83 1qi1A1 LEU 358 H 0.02 0.49 -0.13 -0.55 8.37 8.20 1qi1A1 LEU 358 HA 0.02 0.15 0.71 -0.75 4.35 4.48 1qi1A1 LEU 358 HB2 0.02 -0.02 0.07 -0.04 1.64 1.67 1qi1A1 LEU 358 HB3 0.01 0.03 0.24 -0.04 1.64 1.88 1qi1A1 LEU 358 HG 0.01 0.03 -0.36 -0.04 1.64 1.28 1qi1A1 LEU 358 HD13 0.02 0.05 -0.28 -0.04 0.93 0.69 1qi1A1 LEU 358 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1qi1A1 ILE 359 H 0.02 0.27 0.12 -0.55 8.25 8.11 1qi1A1 ILE 359 HA 0.01 0.15 0.90 -0.75 4.18 4.49 1qi1A1 ILE 359 HB 0.04 0.01 0.11 -0.04 1.89 2.01 1qi1A1 ILE 359 HG12 0.03 -0.04 -0.16 -0.04 1.49 1.27 1qi1A1 ILE 359 HG13 0.03 -0.03 -0.20 -0.04 1.21 0.97 1qi1A1 ILE 359 HG23 0.03 0.05 -0.13 -0.04 0.93 0.84 1qi1A1 ILE 359 HD13 0.05 0.02 -0.01 -0.04 0.88 0.89 1qi1A1 CYS 360 H -0.01 0.51 0.26 -0.55 8.50 8.71 1qi1A1 CYS 360 HA -0.02 0.07 0.53 -0.75 4.58 4.40 1qi1A1 CYS 360 HB2 -0.03 -0.02 0.11 -0.04 2.97 2.98 1qi1A1 CYS 360 HB3 -0.05 0.07 0.03 -0.04 2.97 2.98 1qi1A1 PRO 361 HA 0.05 0.30 0.55 -0.51 4.44 4.83 1qi1A1 PRO 361 HB2 -0.71 -0.03 -0.05 -0.04 2.28 1.45 1qi1A1 PRO 361 HB3 -0.31 -0.00 0.09 -0.04 2.02 1.75 1qi1A1 PRO 361 HG2 -0.21 -0.01 0.10 -0.04 2.03 1.87 1qi1A1 PRO 361 HG3 -0.24 0.07 0.07 -0.04 2.03 1.89 1qi1A1 PRO 361 HD2 -0.08 0.03 0.20 -0.04 3.68 3.79 1qi1A1 PRO 361 HD3 -0.07 0.12 0.19 -0.04 3.65 3.85 1qi1A1 ILE 362 H 0.10 0.66 0.38 -0.55 8.25 8.84 1qi1A1 ILE 362 HA -0.13 0.14 0.83 -0.75 4.18 4.26 1qi1A1 ILE 362 HB -0.11 -0.07 0.06 -0.04 1.89 1.74 1qi1A1 ILE 362 HG12 -0.13 0.08 -0.28 -0.04 1.49 1.12 1qi1A1 ILE 362 HG13 -0.04 0.34 -0.10 -0.04 1.21 1.37 1qi1A1 ILE 362 HG23 -0.67 -0.01 -0.24 -0.04 0.93 -0.03 1qi1A1 ILE 362 HD13 -0.04 -0.06 -0.07 -0.04 0.88 0.68 1qi1A1 LEU 363 H -0.15 0.12 0.12 -0.55 8.37 7.91 1qi1A1 LEU 363 HA 0.08 0.25 0.91 -0.75 4.35 4.83 1qi1A1 LEU 363 HB2 0.04 0.08 -0.09 -0.04 1.64 1.63 1qi1A1 LEU 363 HB3 -0.04 -0.10 0.13 -0.04 1.64 1.59 1qi1A1 LEU 363 HG 0.02 -0.05 -0.26 -0.04 1.64 1.32 1qi1A1 LEU 363 HD13 0.08 0.04 -0.09 -0.04 0.93 0.91 1qi1A1 LEU 363 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.75 1qi1A1 PHE 364 H 0.13 0.67 0.17 -0.55 8.34 8.76 1qi1A1 PHE 364 HA 0.01 0.21 0.81 -0.75 4.62 4.89 1qi1A1 PHE 364 HB2 -0.00 0.05 -0.01 -0.04 3.15 3.15 1qi1A1 PHE 364 HB3 -0.01 -0.03 -0.08 -0.04 3.06 2.90 1qi1A1 PHE 364 HD2 0.00 0.00 -0.36 -0.04 7.28 6.88 1qi1A1 PHE 364 HE2 0.00 -0.01 -0.12 -0.04 7.38 7.21 1qi1A1 PHE 364 HZ 0.00 0.02 -0.07 -0.04 7.32 7.23 1qi1A1 ASP 365 H 0.14 0.73 0.31 -0.55 8.40 9.04 1qi1A1 ASP 365 HA 0.05 0.08 0.85 -0.75 4.63 4.85 1qi1A1 ASP 365 HB2 0.04 0.02 0.08 -0.04 2.71 2.81 1qi1A1 ASP 365 HB3 0.05 0.08 0.10 -0.04 2.70 2.89 1qi1A1 LYS 366 H 0.02 0.11 0.22 -0.55 8.42 8.22 1qi1A1 LYS 366 HA 0.00 -0.01 0.39 -0.75 4.32 3.95 1qi1A1 LYS 366 HB2 0.03 0.15 -0.12 -0.04 1.87 1.89 1qi1A1 LYS 366 HB3 0.01 0.05 0.15 -0.04 1.79 1.96 1qi1A1 LYS 366 HG2 0.03 -0.11 -0.16 -0.04 1.46 1.18 1qi1A1 LYS 366 HG3 0.02 0.08 -0.05 -0.04 1.46 1.47 1qi1A1 LYS 366 HD2 0.01 0.04 0.06 -0.04 1.69 1.76 1qi1A1 LYS 366 HD3 0.01 -0.07 0.08 -0.04 1.68 1.66 1qi1A1 LYS 366 HE2 0.01 0.05 0.01 -0.04 2.99 3.01 1qi1A1 LYS 366 HE3 0.01 -0.04 0.02 -0.04 2.99 2.93 1qi1A1 VAL 367 H -0.00 0.14 -0.35 -0.55 8.24 7.48 1qi1A1 VAL 367 HA -0.08 0.05 0.41 -0.75 4.13 3.76 1qi1A1 VAL 367 HB -0.05 -0.00 -0.18 -0.04 2.12 1.85 1qi1A1 VAL 367 HG13 -0.12 -0.00 -0.20 -0.04 0.97 0.61 1qi1A1 VAL 367 HG23 -0.06 0.01 -0.12 -0.04 0.95 0.74 1qi1A1 THR 368 H -0.06 0.14 0.15 -0.55 8.28 7.96 1qi1A1 THR 368 HA -0.04 0.24 0.92 -0.75 4.39 4.77 1qi1A1 THR 368 HB 0.01 -0.10 0.15 -0.04 4.32 4.33 1qi1A1 THR 368 HG23 -0.01 0.07 -0.17 -0.04 1.22 1.07 1qi1A1 THR 369 H 0.03 0.17 0.13 -0.55 8.28 8.07 1qi1A1 THR 369 HA 0.07 0.16 0.30 -0.75 4.39 4.16 1qi1A1 THR 369 HB 0.12 -0.05 0.15 -0.04 4.32 4.49 1qi1A1 THR 369 HG23 0.22 0.01 -0.15 -0.04 1.22 1.26 1qi1A1 ASP 370 H 0.07 0.01 -0.37 -0.55 8.40 7.57 1qi1A1 ASP 370 HA 0.13 0.17 0.49 -0.75 4.63 4.66 1qi1A1 ASP 370 HB2 0.03 0.01 0.00 -0.04 2.71 2.72 1qi1A1 ASP 370 HB3 0.04 0.03 0.13 -0.04 2.70 2.86 1qi1A1 MET 371 H 0.07 0.39 -0.40 -0.55 8.47 7.97 1qi1A1 MET 371 HA 0.01 0.18 0.80 -0.75 4.52 4.76 1qi1A1 MET 371 HB2 -0.07 0.03 0.08 -0.04 2.15 2.16 1qi1A1 MET 371 HB3 -0.09 -0.07 0.09 -0.04 2.03 1.92 1qi1A1 MET 371 HG2 -0.05 0.14 -0.12 -0.04 2.63 2.56 1qi1A1 MET 371 HG3 -0.03 -0.09 -0.05 -0.04 2.56 2.34 1qi1A1 MET 371 HE3 -0.06 0.09 -0.15 -0.04 2.10 1.94 1qi1A1 ARG 372 H 0.01 0.18 0.12 -0.55 8.46 8.22 1qi1A1 ARG 372 HA 0.16 0.14 0.49 -0.75 4.34 4.38 1qi1A1 ARG 372 HB2 -0.01 0.00 0.11 -0.04 1.90 1.97 1qi1A1 ARG 372 HB3 0.05 0.01 0.05 -0.04 1.80 1.88 1qi1A1 ARG 372 HG2 0.06 0.04 0.02 -0.04 1.67 1.75 1qi1A1 ARG 372 HG3 0.02 0.00 0.08 -0.04 1.67 1.74 1qi1A1 ARG 372 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 1qi1A1 ARG 372 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.14 1qi1A1 LEU 373 H -0.04 0.06 -0.10 -0.55 8.37 7.74 1qi1A1 LEU 373 HA 0.01 0.15 0.34 -0.75 4.35 4.09 1qi1A1 LEU 373 HB2 -0.08 0.03 0.04 -0.04 1.64 1.59 1qi1A1 LEU 373 HB3 -0.10 -0.06 -0.06 -0.04 1.64 1.37 1qi1A1 LEU 373 HG -0.00 0.08 -0.10 -0.04 1.64 1.57 1qi1A1 LEU 373 HD13 0.05 0.03 -0.04 -0.04 0.93 0.93 1qi1A1 LEU 373 HD23 0.08 -0.02 -0.18 -0.04 0.89 0.73 1qi1A1 ALA 374 H -0.08 0.14 -0.64 -0.55 8.40 7.27 1qi1A1 ALA 374 HA -0.28 0.09 0.42 -0.75 4.34 3.81 1qi1A1 ALA 374 HB3 -0.46 0.02 -0.06 -0.04 1.41 0.86 1qi1A1 TRP 375 H 0.10 0.33 -0.28 -0.55 7.97 7.57 1qi1A1 TRP 375 HA 0.08 0.21 0.94 -0.75 4.62 5.10 1qi1A1 TRP 375 HB2 0.05 -0.03 0.02 -0.04 3.23 3.23 1qi1A1 TRP 375 HB3 0.06 -0.09 -0.00 -0.04 3.23 3.15 1qi1A1 TRP 375 HD1 0.01 0.08 -0.05 -0.04 7.22 7.22 1qi1A1 TRP 375 HE1 0.00 0.37 0.12 -0.04 10.20 10.66 1qi1A1 TRP 375 HE3 0.05 -0.10 0.06 -0.04 7.59 7.55 1qi1A1 TRP 375 HZ2 0.01 -0.11 -0.00 -0.04 7.44 7.29 1qi1A1 TRP 375 HZ3 0.02 -0.00 -0.01 -0.04 7.13 7.10 1qi1A1 TRP 375 HH2 0.01 -0.03 0.05 -0.04 7.19 7.18 1qi1A1 GLU 376 H 0.25 0.46 0.22 -0.55 8.60 8.99 1qi1A1 GLU 376 HA 0.31 -0.01 0.63 -0.75 4.29 4.47 1qi1A1 GLU 376 HB2 0.16 0.03 0.03 -0.04 2.09 2.27 1qi1A1 GLU 376 HB3 0.30 0.01 -0.08 -0.04 1.99 2.18 1qi1A1 GLU 376 HG2 0.21 -0.02 0.03 -0.04 2.34 2.52 1qi1A1 GLU 376 HG3 0.21 0.01 0.08 -0.04 2.34 2.59 1qi1A1 GLU 377 H 0.28 0.03 0.14 -0.55 8.60 8.50 1qi1A1 GLU 377 HA 0.12 0.23 0.61 -0.75 4.29 4.50 1qi1A1 GLU 377 HB2 -0.12 0.07 0.11 -0.04 2.09 2.12 1qi1A1 GLU 377 HB3 0.09 -0.14 0.21 -0.04 1.99 2.11 1qi1A1 GLU 377 HG2 0.26 -0.05 -0.23 -0.04 2.34 2.28 1qi1A1 GLU 377 HG3 0.17 0.14 0.06 -0.04 2.34 2.66 1qi1A1 PRO 378 HA 0.37 0.01 0.36 -0.51 4.44 4.67 1qi1A1 PRO 378 HB2 0.11 -0.02 0.17 -0.04 2.28 2.50 1qi1A1 PRO 378 HB3 0.10 -0.06 0.04 -0.04 2.02 2.07 1qi1A1 PRO 378 HG2 0.06 0.14 0.16 -0.04 2.03 2.35 1qi1A1 PRO 378 HG3 0.08 -0.02 0.07 -0.04 2.03 2.12 1qi1A1 PRO 378 HD2 0.09 0.07 0.32 -0.04 3.68 4.13 1qi1A1 PRO 378 HD3 0.11 0.54 0.56 -0.04 3.65 4.81 1qi1A1 PHE 379 H 0.19 0.21 0.10 -0.55 8.34 8.29 1qi1A1 PHE 379 HA 0.03 0.30 0.28 -0.75 4.62 4.48 1qi1A1 PHE 379 HB2 0.09 0.08 -0.39 -0.04 3.15 2.89 1qi1A1 PHE 379 HB3 0.09 -0.07 0.34 -0.04 3.06 3.38 1qi1A1 PHE 379 HD2 0.12 -0.00 -0.02 -0.04 7.28 7.34 1qi1A1 PHE 379 HE2 -0.03 -0.03 -0.12 -0.04 7.38 7.16 1qi1A1 PHE 379 HZ -0.09 -0.08 -0.17 -0.04 7.32 6.94 1qi1A1 GLY 380 H 0.07 0.22 0.14 -0.55 8.43 8.31 1qi1A1 GLY 380 HA2 0.04 0.23 0.58 -0.51 4.01 4.36 1qi1A1 GLY 380 HA3 0.09 -0.09 0.20 -0.51 4.01 3.71 1qi1A1 PRO 381 HA 0.14 0.14 0.33 -0.51 4.44 4.54 1qi1A1 PRO 381 HB2 0.22 -0.10 0.13 -0.04 2.28 2.49 1qi1A1 PRO 381 HB3 0.19 -0.04 0.03 -0.04 2.02 2.16 1qi1A1 PRO 381 HG2 0.08 0.01 -0.15 -0.04 2.03 1.92 1qi1A1 PRO 381 HG3 0.06 0.24 0.02 -0.04 2.03 2.30 1qi1A1 PRO 381 HD2 0.06 -0.01 0.16 -0.04 3.68 3.85 1qi1A1 PRO 381 HD3 0.05 0.22 0.23 -0.04 3.65 4.10 1qi1A1 VAL 382 H 0.03 0.59 0.11 -0.55 8.24 8.42 1qi1A1 VAL 382 HA 0.13 0.18 0.93 -0.75 4.13 4.61 1qi1A1 VAL 382 HB 0.09 0.02 -0.00 -0.04 2.12 2.18 1qi1A1 VAL 382 HG13 0.22 -0.02 -0.20 -0.04 0.97 0.92 1qi1A1 VAL 382 HG23 0.09 -0.02 -0.33 -0.04 0.95 0.66 1qi1A1 LEU 383 H 0.11 0.51 0.22 -0.55 8.37 8.67 1qi1A1 LEU 383 HA -0.06 0.38 1.00 -0.75 4.35 4.92 1qi1A1 LEU 383 HB2 -0.39 0.06 -0.16 -0.04 1.64 1.10 1qi1A1 LEU 383 HB3 0.06 -0.06 0.09 -0.04 1.64 1.68 1qi1A1 LEU 383 HG -0.03 -0.05 -0.36 -0.04 1.64 1.15 1qi1A1 LEU 383 HD13 -0.15 0.04 -0.16 -0.04 0.93 0.63 1qi1A1 LEU 383 HD23 -0.07 -0.04 -0.15 -0.04 0.89 0.60 1qi1A1 PRO 384 HA 0.10 0.19 0.82 -0.51 4.44 5.04 1qi1A1 PRO 384 HB2 -0.06 -0.06 -0.13 -0.04 2.28 1.99 1qi1A1 PRO 384 HB3 -0.00 -0.05 -0.07 -0.04 2.02 1.86 1qi1A1 PRO 384 HG2 -0.06 -0.13 0.24 -0.04 2.03 2.03 1qi1A1 PRO 384 HG3 -0.05 0.32 0.07 -0.04 2.03 2.33 1qi1A1 PRO 384 HD2 -0.04 0.27 0.22 -0.04 3.68 4.09 1qi1A1 PRO 384 HD3 0.02 0.15 0.01 -0.04 3.65 3.79 1qi1A1 ILE 385 H 0.04 0.57 0.31 -0.55 8.25 8.61 1qi1A1 ILE 385 HA -0.02 0.11 0.97 -0.75 4.18 4.49 1qi1A1 ILE 385 HB 0.02 -0.13 0.32 -0.04 1.89 2.05 1qi1A1 ILE 385 HG12 0.03 0.17 -0.20 -0.04 1.49 1.46 1qi1A1 ILE 385 HG13 0.02 -0.06 -0.08 -0.04 1.21 1.05 1qi1A1 ILE 385 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.74 1qi1A1 ILE 385 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.69 1qi1A1 ILE 386 H -0.05 0.79 0.28 -0.55 8.25 8.72 1qi1A1 ILE 386 HA -0.04 0.27 0.93 -0.75 4.18 4.58 1qi1A1 ILE 386 HB -0.09 -0.03 0.10 -0.04 1.89 1.84 1qi1A1 ILE 386 HG12 -0.12 0.02 -0.34 -0.04 1.49 1.00 1qi1A1 ILE 386 HG13 -0.12 -0.01 -0.24 -0.04 1.21 0.80 1qi1A1 ILE 386 HG23 -0.07 0.02 -0.17 -0.04 0.93 0.66 1qi1A1 ILE 386 HD13 -0.29 0.01 -0.15 -0.04 0.88 0.41 1qi1A1 ARG 387 H -0.02 0.23 0.15 -0.55 8.46 8.27 1qi1A1 ARG 387 HA -0.01 0.18 0.72 -0.75 4.34 4.48 1qi1A1 ARG 387 HB2 -0.00 0.02 0.19 -0.04 1.90 2.06 1qi1A1 ARG 387 HB3 -0.00 -0.03 0.06 -0.04 1.80 1.79 1qi1A1 ARG 387 HG2 -0.00 -0.03 -0.06 -0.04 1.67 1.54 1qi1A1 ARG 387 HG3 -0.01 0.03 0.01 -0.04 1.67 1.67 1qi1A1 ARG 387 HD2 0.00 0.06 0.06 -0.04 3.22 3.30 1qi1A1 ARG 387 HD3 0.00 -0.02 0.03 -0.04 3.22 3.19 1qi1A1 VAL 388 H -0.00 0.57 0.24 -0.55 8.24 8.50 1qi1A1 VAL 388 HA 0.00 0.29 0.96 -0.75 4.13 4.63 1qi1A1 VAL 388 HB 0.01 -0.16 0.11 -0.04 2.12 2.03 1qi1A1 VAL 388 HG13 -0.01 0.07 -0.22 -0.04 0.97 0.77 1qi1A1 VAL 388 HG23 0.01 -0.02 -0.33 -0.04 0.95 0.56 1qi1A1 THR 389 H 0.01 0.17 0.18 -0.55 8.28 8.09 1qi1A1 THR 389 HA 0.01 0.11 1.04 -0.75 4.39 4.79 1qi1A1 THR 389 HB 0.01 0.03 0.21 -0.04 4.32 4.53 1qi1A1 THR 389 HG23 0.01 0.03 -0.11 -0.04 1.22 1.11 1qi1A1 SER 390 H 0.01 0.15 0.07 -0.55 8.46 8.14 1qi1A1 SER 390 HA 0.01 0.12 0.49 -0.75 4.49 4.36 1qi1A1 SER 390 HB2 0.01 0.02 0.17 -0.04 3.95 4.11 1qi1A1 SER 390 HB3 0.01 0.30 -0.13 -0.04 3.93 4.07 1qi1A1 VAL 391 H 0.01 0.26 0.16 -0.55 8.24 8.12 1qi1A1 VAL 391 HA 0.01 0.08 0.36 -0.75 4.13 3.83 1qi1A1 VAL 391 HB 0.01 0.04 0.09 -0.04 2.12 2.22 1qi1A1 VAL 391 HG13 0.01 0.04 -0.07 -0.04 0.97 0.91 1qi1A1 VAL 391 HG23 0.02 0.00 0.06 -0.04 0.95 0.99 1qi1A1 GLU 392 H 0.01 0.03 -0.27 -0.55 8.60 7.83 1qi1A1 GLU 392 HA 0.02 0.16 0.34 -0.75 4.29 4.05 1qi1A1 GLU 392 HB2 0.02 -0.08 0.05 -0.04 2.09 2.04 1qi1A1 GLU 392 HB3 0.02 0.12 -0.00 -0.04 1.99 2.09 1qi1A1 GLU 392 HG2 0.01 0.09 0.02 -0.04 2.34 2.42 1qi1A1 GLU 392 HG3 0.01 0.09 0.01 -0.04 2.34 2.41 1qi1A1 GLU 393 H 0.02 0.05 -0.25 -0.55 8.60 7.87 1qi1A1 GLU 393 HA 0.03 0.14 0.39 -0.75 4.29 4.09 1qi1A1 GLU 393 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 1qi1A1 GLU 393 HB3 0.02 -0.05 0.17 -0.04 1.99 2.08 1qi1A1 GLU 393 HG2 0.02 0.05 -0.22 -0.04 2.34 2.15 1qi1A1 GLU 393 HG3 0.03 0.08 0.03 -0.04 2.34 2.44 1qi1A1 ALA 394 H 0.02 0.38 -0.09 -0.55 8.40 8.16 1qi1A1 ALA 394 HA 0.01 0.06 0.38 -0.75 4.34 4.04 1qi1A1 ALA 394 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1qi1A1 ILE 395 H 0.02 0.45 -0.24 -0.55 8.25 7.93 1qi1A1 ILE 395 HA 0.02 0.03 0.35 -0.75 4.18 3.83 1qi1A1 ILE 395 HB 0.02 0.10 0.13 -0.04 1.89 2.10 1qi1A1 ILE 395 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.42 1qi1A1 ILE 395 HG13 0.01 0.15 0.08 -0.04 1.21 1.41 1qi1A1 ILE 395 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 1qi1A1 ILE 395 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 1qi1A1 GLU 396 H 0.03 0.36 -0.13 -0.55 8.60 8.32 1qi1A1 GLU 396 HA 0.05 0.06 0.34 -0.75 4.29 3.99 1qi1A1 GLU 396 HB2 0.04 0.00 0.12 -0.04 2.09 2.21 1qi1A1 GLU 396 HB3 0.05 0.05 0.24 -0.04 1.99 2.28 1qi1A1 GLU 396 HG2 0.08 0.04 -0.25 -0.04 2.34 2.17 1qi1A1 GLU 396 HG3 0.04 0.00 -0.00 -0.04 2.34 2.34 1qi1A1 ILE 397 H 0.06 0.61 -0.07 -0.55 8.25 8.30 1qi1A1 ILE 397 HA 0.23 0.03 0.38 -0.75 4.18 4.07 1qi1A1 ILE 397 HB 0.02 0.01 0.09 -0.04 1.89 1.96 1qi1A1 ILE 397 HG12 0.12 -0.00 0.00 -0.04 1.49 1.57 1qi1A1 ILE 397 HG13 0.06 0.07 0.03 -0.04 1.21 1.33 1qi1A1 ILE 397 HG23 -0.13 0.00 -0.18 -0.04 0.93 0.58 1qi1A1 ILE 397 HD13 -0.01 -0.04 -0.09 -0.04 0.88 0.70 1qi1A1 SER 398 H 0.05 0.54 -0.17 -0.55 8.46 8.33 1qi1A1 SER 398 HA 0.05 0.02 0.48 -0.75 4.49 4.29 1qi1A1 SER 398 HB2 0.02 -0.07 0.13 -0.04 3.95 3.99 1qi1A1 SER 398 HB3 0.04 0.06 0.21 -0.04 3.93 4.20 1qi1A1 ASN 399 H 0.08 0.66 -0.01 -0.55 8.53 8.71 1qi1A1 ASN 399 HA 0.07 0.04 0.37 -0.75 4.76 4.49 1qi1A1 ASN 399 HB2 0.05 0.04 0.10 -0.04 2.88 3.03 1qi1A1 ASN 399 HB3 0.04 -0.01 0.04 -0.04 2.79 2.81 1qi1A1 ASN 399 HD21 0.02 0.09 -0.10 -0.04 7.03 6.99 1qi1A1 ASN 399 HD22 0.03 0.03 -0.13 -0.04 7.74 7.63 1qi1A1 LYS 400 H 0.19 0.25 -0.43 -0.55 8.42 7.88 1qi1A1 LYS 400 HA 0.03 -0.03 0.39 -0.75 4.32 3.95 1qi1A1 LYS 400 HB2 0.25 0.10 0.17 -0.04 1.87 2.36 1qi1A1 LYS 400 HB3 0.55 0.06 0.05 -0.04 1.79 2.40 1qi1A1 LYS 400 HG2 -0.34 -0.06 -0.02 -0.04 1.46 1.00 1qi1A1 LYS 400 HG3 -0.21 -0.01 0.07 -0.04 1.46 1.27 1qi1A1 LYS 400 HD2 -0.05 -0.07 -0.00 -0.04 1.69 1.52 1qi1A1 LYS 400 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1qi1A1 LYS 400 HE2 0.19 0.15 -0.10 -0.04 2.99 3.19 1qi1A1 LYS 400 HE3 0.17 -0.06 -0.03 -0.04 2.99 3.03 1qi1A1 SER 401 H 0.40 0.32 -0.20 -0.55 8.46 8.43 1qi1A1 SER 401 HA 0.30 -0.07 0.41 -0.75 4.49 4.38 1qi1A1 SER 401 HB2 0.47 0.07 0.20 -0.04 3.95 4.64 1qi1A1 SER 401 HB3 0.25 0.21 0.15 -0.04 3.93 4.50 1qi1A1 GLU 402 H -0.02 0.08 0.21 -0.55 8.60 8.32 1qi1A1 GLU 402 HA -0.10 0.16 0.53 -0.75 4.29 4.12 1qi1A1 GLU 402 HB2 -0.31 -0.07 0.14 -0.04 2.09 1.80 1qi1A1 GLU 402 HB3 -0.19 0.04 0.15 -0.04 1.99 1.95 1qi1A1 GLU 402 HG2 -0.93 -0.02 -0.02 -0.04 2.34 1.33 1qi1A1 GLU 402 HG3 -0.33 -0.04 0.03 -0.04 2.34 1.95 1qi1A1 TYR 403 H 0.13 0.04 -0.43 -0.55 8.29 7.48 1qi1A1 TYR 403 HA 0.03 0.12 0.71 -0.75 4.56 4.67 1qi1A1 TYR 403 HB2 0.08 0.04 -0.03 -0.04 3.06 3.11 1qi1A1 TYR 403 HB3 0.05 -0.10 0.05 -0.04 2.98 2.94 1qi1A1 TYR 403 HD2 0.08 0.13 -0.20 -0.04 7.15 7.13 1qi1A1 TYR 403 HE2 0.08 0.02 -0.02 -0.04 6.85 6.89 1qi1A1 GLY 404 H 0.16 0.11 0.11 -0.55 8.43 8.26 1qi1A1 GLY 404 HA2 0.08 0.13 0.53 -0.51 4.01 4.24 1qi1A1 GLY 404 HA3 0.05 0.24 0.38 -0.51 4.01 4.16 1qi1A1 LEU 405 H 0.06 0.04 0.18 -0.55 8.37 8.09 1qi1A1 LEU 405 HA -0.06 0.15 0.68 -0.75 4.35 4.37 1qi1A1 LEU 405 HB2 0.02 -0.01 0.24 -0.04 1.64 1.85 1qi1A1 LEU 405 HB3 0.05 -0.09 0.21 -0.04 1.64 1.77 1qi1A1 LEU 405 HG 0.13 -0.03 -0.12 -0.04 1.64 1.58 1qi1A1 LEU 405 HD13 -0.21 0.05 -0.09 -0.04 0.93 0.64 1qi1A1 LEU 405 HD23 0.09 0.08 -0.23 -0.04 0.89 0.78 1qi1A1 GLN 406 H 0.05 0.12 0.20 -0.55 8.47 8.30 1qi1A1 GLN 406 HA 0.05 0.17 0.85 -0.75 4.36 4.67 1qi1A1 GLN 406 HB2 0.12 -0.06 -0.04 -0.04 2.15 2.13 1qi1A1 GLN 406 HB3 0.19 0.05 0.15 -0.04 2.02 2.36 1qi1A1 GLN 406 HG2 0.18 0.15 -0.05 -0.04 2.40 2.63 1qi1A1 GLN 406 HG3 0.22 -0.13 -0.41 -0.04 2.39 2.03 1qi1A1 GLN 406 HE21 0.28 0.34 -0.07 -0.04 6.97 7.48 1qi1A1 GLN 406 HE22 0.52 0.02 -0.07 -0.04 7.69 8.12 1qi1A1 ALA 407 H 0.07 0.57 0.43 -0.55 8.40 8.92 1qi1A1 ALA 407 HA 0.04 0.20 0.76 -0.75 4.34 4.59 1qi1A1 ALA 407 HB3 0.00 -0.00 -0.07 -0.04 1.41 1.30 1qi1A1 SER 408 H 0.03 0.40 0.32 -0.55 8.46 8.67 1qi1A1 SER 408 HA -0.07 0.31 1.07 -0.75 4.49 5.04 1qi1A1 SER 408 HB2 0.18 -0.12 0.18 -0.04 3.95 4.14 1qi1A1 SER 408 HB3 -0.24 -0.03 0.04 -0.04 3.93 3.65 1qi1A1 ILE 409 H -0.30 0.67 0.32 -0.55 8.25 8.39 1qi1A1 ILE 409 HA -0.01 0.24 0.98 -0.75 4.18 4.63 1qi1A1 ILE 409 HB -0.19 -0.03 0.11 -0.04 1.89 1.73 1qi1A1 ILE 409 HG12 -0.06 0.07 -0.23 -0.04 1.49 1.23 1qi1A1 ILE 409 HG13 -0.12 0.01 -0.41 -0.04 1.21 0.64 1qi1A1 ILE 409 HG23 -0.05 -0.03 -0.09 -0.04 0.93 0.71 1qi1A1 ILE 409 HD13 -0.12 0.01 -0.10 -0.04 0.88 0.63 1qi1A1 PHE 410 H 0.24 0.79 0.27 -0.55 8.34 9.09 1qi1A1 PHE 410 HA -0.01 0.13 1.00 -0.75 4.62 4.99 1qi1A1 PHE 410 HB2 -0.00 0.00 0.20 -0.04 3.15 3.31 1qi1A1 PHE 410 HB3 0.01 -0.07 0.03 -0.04 3.06 2.98 1qi1A1 PHE 410 HD2 0.00 0.07 -0.19 -0.04 7.28 7.12 1qi1A1 PHE 410 HE2 -0.00 0.07 -0.19 -0.04 7.38 7.21 1qi1A1 PHE 410 HZ -0.02 0.04 -0.43 -0.04 7.32 6.87 1qi1A1 THR 411 H 0.02 0.48 0.13 -0.55 8.28 8.36 1qi1A1 THR 411 HA 0.08 0.04 0.45 -0.75 4.39 4.21 1qi1A1 THR 411 HB 0.02 0.04 -0.33 -0.04 4.32 4.02 1qi1A1 THR 411 HG23 -0.06 0.04 -0.35 -0.04 1.22 0.81 1qi1A1 ASN 412 H 0.08 0.02 0.05 -0.55 8.53 8.14 1qi1A1 ASN 412 HA 0.20 0.27 0.84 -0.75 4.76 5.31 1qi1A1 ASN 412 HB2 0.08 -0.03 0.07 -0.04 2.88 2.96 1qi1A1 ASN 412 HB3 0.09 0.04 0.07 -0.04 2.79 2.95 1qi1A1 ASN 412 HD21 0.06 -0.02 -0.02 -0.04 7.03 7.01 1qi1A1 ASN 412 HD22 0.06 -0.01 0.02 -0.04 7.74 7.77 1qi1A1 ASP 413 H 0.09 -0.07 0.04 -0.55 8.40 7.91 1qi1A1 ASP 413 HA 0.12 0.20 0.58 -0.75 4.63 4.77 1qi1A1 ASP 413 HB2 0.06 0.05 0.12 -0.04 2.71 2.90 1qi1A1 ASP 413 HB3 0.05 -0.07 0.21 -0.04 2.70 2.86 1qi1A1 PHE 414 H 0.35 0.40 0.18 -0.55 8.34 8.72 1qi1A1 PHE 414 HA 0.07 0.03 0.32 -0.75 4.62 4.28 1qi1A1 PHE 414 HB2 0.04 0.06 0.14 -0.04 3.15 3.35 1qi1A1 PHE 414 HB3 0.07 0.05 -0.11 -0.04 3.06 3.04 1qi1A1 PHE 414 HD2 0.09 0.02 -0.10 -0.04 7.28 7.25 1qi1A1 PHE 414 HE2 0.05 0.04 -0.01 -0.04 7.38 7.42 1qi1A1 PHE 414 HZ 0.02 0.11 0.00 -0.04 7.32 7.42 1qi1A1 PRO 415 HA 0.10 0.16 0.46 -0.51 4.44 4.66 1qi1A1 PRO 415 HB2 0.06 -0.01 -0.02 -0.04 2.28 2.26 1qi1A1 PRO 415 HB3 0.04 0.11 0.06 -0.04 2.02 2.18 1qi1A1 PRO 415 HG2 0.05 0.08 0.05 -0.04 2.03 2.16 1qi1A1 PRO 415 HG3 0.05 0.11 0.04 -0.04 2.03 2.20 1qi1A1 PRO 415 HD2 0.12 -0.00 0.02 -0.04 3.68 3.78 1qi1A1 PRO 415 HD3 0.18 0.13 0.15 -0.04 3.65 4.07 1qi1A1 ARG 416 H 0.08 0.10 -0.49 -0.55 8.46 7.60 1qi1A1 ARG 416 HA 0.04 0.12 0.41 -0.75 4.34 4.16 1qi1A1 ARG 416 HB2 0.04 -0.02 0.06 -0.04 1.90 1.94 1qi1A1 ARG 416 HB3 0.03 0.13 0.13 -0.04 1.80 2.05 1qi1A1 ARG 416 HG2 0.01 -0.02 -0.17 -0.04 1.67 1.45 1qi1A1 ARG 416 HG3 0.02 0.04 0.01 -0.04 1.67 1.70 1qi1A1 ARG 416 HD2 0.03 0.03 0.01 -0.04 3.22 3.25 1qi1A1 ARG 416 HD3 0.02 -0.08 0.00 -0.04 3.22 3.12 1qi1A1 ALA 417 H -0.00 0.58 0.05 -0.55 8.40 8.48 1qi1A1 ALA 417 HA -0.08 -0.05 0.30 -0.75 4.34 3.75 1qi1A1 ALA 417 HB3 -0.27 0.02 0.01 -0.04 1.41 1.14 1qi1A1 PHE 418 H 0.16 0.59 -0.42 -0.55 8.34 8.12 1qi1A1 PHE 418 HA -0.07 0.05 0.34 -0.75 4.62 4.19 1qi1A1 PHE 418 HB2 0.01 0.11 0.11 -0.04 3.15 3.34 1qi1A1 PHE 418 HB3 -0.00 0.04 -0.06 -0.04 3.06 3.00 1qi1A1 PHE 418 HD2 0.02 -0.01 -0.04 -0.04 7.28 7.20 1qi1A1 PHE 418 HE2 0.02 0.01 -0.02 -0.04 7.38 7.36 1qi1A1 PHE 418 HZ -0.01 0.03 -0.01 -0.04 7.32 7.29 1qi1A1 GLY 419 H 0.11 0.35 -0.20 -0.55 8.43 8.14 1qi1A1 GLY 419 HA2 0.08 0.08 0.49 -0.51 4.01 4.14 1qi1A1 GLY 419 HA3 0.05 -0.01 0.33 -0.51 4.01 3.87 1qi1A1 ILE 420 H 0.00 0.61 -0.06 -0.55 8.25 8.25 1qi1A1 ILE 420 HA -0.01 0.01 0.36 -0.75 4.18 3.79 1qi1A1 ILE 420 HB -0.05 0.12 0.08 -0.04 1.89 2.01 1qi1A1 ILE 420 HG12 -0.00 -0.04 -0.04 -0.04 1.49 1.37 1qi1A1 ILE 420 HG13 -0.00 0.13 -0.05 -0.04 1.21 1.25 1qi1A1 ILE 420 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.67 1qi1A1 ILE 420 HD13 -0.01 -0.05 -0.12 -0.04 0.88 0.66 1qi1A1 ALA 421 H -0.09 0.55 -0.20 -0.55 8.40 8.11 1qi1A1 ALA 421 HA -0.10 -0.05 0.24 -0.75 4.34 3.66 1qi1A1 ALA 421 HB3 -0.26 0.05 0.04 -0.04 1.41 1.19 1qi1A1 GLU 422 H -0.03 0.26 -0.58 -0.55 8.60 7.70 1qi1A1 GLU 422 HA -0.03 0.08 0.37 -0.75 4.29 3.96 1qi1A1 GLU 422 HB2 0.01 0.09 0.03 -0.04 2.09 2.19 1qi1A1 GLU 422 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 1qi1A1 GLU 422 HG2 0.04 -0.03 0.02 -0.04 2.34 2.32 1qi1A1 GLU 422 HG3 0.05 0.28 0.17 -0.04 2.34 2.81 1qi1A1 GLN 423 H -0.02 0.39 -0.28 -0.55 8.47 8.03 1qi1A1 GLN 423 HA -0.00 0.11 0.67 -0.75 4.36 4.38 1qi1A1 GLN 423 HB2 -0.00 0.07 0.10 -0.04 2.15 2.28 1qi1A1 GLN 423 HB3 0.00 -0.09 -0.00 -0.04 2.02 1.89 1qi1A1 GLN 423 HG2 0.01 0.01 -0.03 -0.04 2.40 2.34 1qi1A1 GLN 423 HG3 0.01 0.12 -0.01 -0.04 2.39 2.46 1qi1A1 GLN 423 HE21 0.01 -0.13 -0.07 -0.04 6.97 6.74 1qi1A1 GLN 423 HE22 0.01 0.11 -0.13 -0.04 7.69 7.65 1qi1A1 LEU 424 H -0.02 0.27 -0.15 -0.55 8.37 7.92 1qi1A1 LEU 424 HA 0.00 -0.01 0.50 -0.75 4.35 4.09 1qi1A1 LEU 424 HB2 -0.03 0.10 -0.00 -0.04 1.64 1.67 1qi1A1 LEU 424 HB3 -0.01 -0.03 -0.14 -0.04 1.64 1.43 1qi1A1 LEU 424 HG -0.03 0.13 -0.20 -0.04 1.64 1.50 1qi1A1 LEU 424 HD13 -0.03 -0.03 -0.16 -0.04 0.93 0.67 1qi1A1 LEU 424 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.72 1qi1A1 GLU 425 H 0.02 0.12 0.07 -0.55 8.60 8.26 1qi1A1 GLU 425 HA -0.00 0.18 0.49 -0.75 4.29 4.20 1qi1A1 GLU 425 HB2 0.02 0.04 0.19 -0.04 2.09 2.30 1qi1A1 GLU 425 HB3 0.01 -0.04 0.16 -0.04 1.99 2.08 1qi1A1 GLU 425 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 1qi1A1 GLU 425 HG3 0.01 0.08 -0.03 -0.04 2.34 2.35 1qi1A1 VAL 426 H -0.02 0.56 -0.29 -0.55 8.24 7.94 1qi1A1 VAL 426 HA 0.00 0.28 0.79 -0.75 4.13 4.44 1qi1A1 VAL 426 HB 0.00 -0.05 -0.44 -0.04 2.12 1.59 1qi1A1 VAL 426 HG13 0.02 -0.04 -0.52 -0.04 0.97 0.39 1qi1A1 VAL 426 HG23 -0.03 0.00 -0.44 -0.04 0.95 0.44 1qi1A1 GLY 427 H -0.04 0.55 0.21 -0.55 8.43 8.61 1qi1A1 GLY 427 HA2 -0.07 0.07 0.56 -0.51 4.01 4.06 1qi1A1 GLY 427 HA3 -0.09 0.20 0.28 -0.51 4.01 3.88 1qi1A1 THR 428 H -0.02 0.18 0.19 -0.55 8.28 8.08 1qi1A1 THR 428 HA -0.10 0.18 0.83 -0.75 4.39 4.54 1qi1A1 THR 428 HB 0.06 -0.06 0.06 -0.04 4.32 4.33 1qi1A1 THR 428 HG23 -0.28 -0.02 -0.23 -0.04 1.22 0.64 1qi1A1 VAL 429 H -0.20 0.27 0.12 -0.55 8.24 7.89 1qi1A1 VAL 429 HA -0.07 0.22 0.98 -0.75 4.13 4.50 1qi1A1 VAL 429 HB -0.23 0.00 0.03 -0.04 2.12 1.89 1qi1A1 VAL 429 HG13 -0.15 -0.04 -0.30 -0.04 0.97 0.44 1qi1A1 VAL 429 HG23 -0.11 0.01 -0.21 -0.04 0.95 0.60 1qi1A1 HIS 430 H 0.03 0.65 0.32 -0.55 8.41 8.87 1qi1A1 HIS 430 HA -0.10 0.15 0.79 -0.75 4.63 4.72 1qi1A1 HIS 430 HB2 -0.12 -0.00 0.09 -0.04 3.26 3.19 1qi1A1 HIS 430 HB3 -0.10 0.01 -0.21 -0.04 3.20 2.85 1qi1A1 HIS 430 HD2 0.01 -0.03 -0.13 -0.04 6.97 6.78 1qi1A1 HIS 430 HE1 0.05 0.20 0.00 -0.04 7.75 7.96 1qi1A1 ILE 431 H -0.13 0.25 0.04 -0.55 8.25 7.86 1qi1A1 ILE 431 HA -0.31 0.11 0.86 -0.75 4.18 4.08 1qi1A1 ILE 431 HB -0.31 0.04 0.16 -0.04 1.89 1.74 1qi1A1 ILE 431 HG12 -0.34 -0.02 -0.18 -0.04 1.49 0.90 1qi1A1 ILE 431 HG13 -0.28 0.08 -0.08 -0.04 1.21 0.89 1qi1A1 ILE 431 HG23 -0.86 -0.02 -0.06 -0.04 0.93 -0.06 1qi1A1 ILE 431 HD13 -0.42 -0.00 -0.09 -0.04 0.88 0.32 1qi1A1 ASN 432 H -0.55 0.42 0.23 -0.55 8.53 8.08 1qi1A1 ASN 432 HA -0.56 -0.12 0.35 -0.75 4.76 3.67 1qi1A1 ASN 432 HB2 0.06 0.22 0.08 -0.04 2.88 3.20 1qi1A1 ASN 432 HB3 0.09 -0.04 0.15 -0.04 2.79 2.94 1qi1A1 ASN 432 HD21 0.14 -0.04 0.03 -0.04 7.03 7.12 1qi1A1 ASN 432 HD22 0.18 -0.02 0.02 -0.04 7.74 7.88 1qi1A1 ASN 433 H -0.73 0.14 -0.07 -0.55 8.53 7.32 1qi1A1 ASN 433 HA 0.11 -0.03 0.27 -0.75 4.76 4.36 1qi1A1 ASN 433 HB2 0.04 0.18 0.24 -0.04 2.88 3.29 1qi1A1 ASN 433 HB3 0.01 -0.05 -0.40 -0.04 2.79 2.30 1qi1A1 ASN 433 HD21 -0.02 0.03 -0.04 -0.04 7.03 6.96 1qi1A1 ASN 433 HD22 0.04 -0.09 0.07 -0.04 7.74 7.71 1qi1A1 LYS 434 H 0.07 0.10 0.05 -0.55 8.42 8.08 1qi1A1 LYS 434 HA 0.12 -0.02 0.30 -0.75 4.32 3.97 1qi1A1 LYS 434 HB2 0.02 -0.03 0.07 -0.04 1.87 1.89 1qi1A1 LYS 434 HB3 0.06 -0.02 0.12 -0.04 1.79 1.91 1qi1A1 LYS 434 HG2 -0.08 -0.10 -0.31 -0.04 1.46 0.93 1qi1A1 LYS 434 HG3 -0.05 0.26 -0.23 -0.04 1.46 1.40 1qi1A1 LYS 434 HD2 0.00 -0.01 -0.26 -0.04 1.69 1.38 1qi1A1 LYS 434 HD3 0.01 -0.10 -0.04 -0.04 1.68 1.51 1qi1A1 LYS 434 HE2 -0.04 -0.07 -0.13 -0.04 2.99 2.71 1qi1A1 LYS 434 HE3 -0.03 0.09 -0.13 -0.04 2.99 2.88 1qi1A1 THR 435 H -0.05 0.04 0.04 -0.55 8.28 7.76 1qi1A1 THR 435 HA -0.61 0.06 0.31 -0.75 4.39 3.40 1qi1A1 THR 435 HB 0.03 0.03 -0.05 -0.04 4.32 4.29 1qi1A1 THR 435 HG23 0.09 -0.01 -0.23 -0.04 1.22 1.03 1qi1A1 GLN 436 H -0.26 0.35 0.15 -0.55 8.47 8.17 1qi1A1 GLN 436 HA -0.08 0.10 0.37 -0.75 4.36 4.00 1qi1A1 GLN 436 HB2 -0.07 -0.21 0.05 -0.04 2.15 1.89 1qi1A1 GLN 436 HB3 -0.10 0.16 -0.14 -0.04 2.02 1.90 1qi1A1 GLN 436 HG2 -0.32 0.20 -0.16 -0.04 2.40 2.08 1qi1A1 GLN 436 HG3 0.05 0.04 -0.23 -0.04 2.39 2.21 1qi1A1 GLN 436 HE21 -0.02 -0.03 -0.06 -0.04 6.97 6.83 1qi1A1 GLN 436 HE22 -0.05 0.07 -0.10 -0.04 7.69 7.56 1qi1A1 ARG 437 H -0.13 0.11 0.05 -0.55 8.46 7.94 1qi1A1 ARG 437 HA -0.36 0.16 0.41 -0.75 4.34 3.80 1qi1A1 ARG 437 HB2 -0.25 -0.08 0.05 -0.04 1.90 1.58 1qi1A1 ARG 437 HB3 -0.28 -0.01 -0.17 -0.04 1.80 1.30 1qi1A1 ARG 437 HG2 -1.19 0.08 -0.07 -0.04 1.67 0.45 1qi1A1 ARG 437 HG3 -1.30 0.02 -0.07 -0.04 1.67 0.28 1qi1A1 ARG 437 HD2 -0.58 0.05 -0.09 -0.04 3.22 2.57 1qi1A1 ARG 437 HD3 -0.34 -0.05 -0.07 -0.04 3.22 2.71 1qi1A1 GLY 438 H -0.06 -0.09 -0.31 -0.55 8.43 7.43 1qi1A1 GLY 438 HA2 -0.05 -0.10 0.21 -0.51 4.01 3.56 1qi1A1 GLY 438 HA3 0.09 0.14 0.17 -0.51 4.01 3.90 1qi1A1 THR 439 H -0.18 0.01 -0.02 -0.55 8.28 7.55 1qi1A1 THR 439 HA -0.25 -0.06 0.37 -0.75 4.39 3.69 1qi1A1 THR 439 HB -0.47 -0.04 0.07 -0.04 4.32 3.84 1qi1A1 THR 439 HG23 -0.23 -0.00 -0.01 -0.04 1.22 0.94 1qi1A1 ASP 440 H -0.21 0.08 0.01 -0.55 8.40 7.74 1qi1A1 ASP 440 HA -0.10 0.26 0.26 -0.75 4.63 4.29 1qi1A1 ASP 440 HB2 -0.15 -0.00 0.06 -0.04 2.71 2.58 1qi1A1 ASP 440 HB3 -0.07 0.02 0.17 -0.04 2.70 2.78 1qi1A1 ASN 441 H -0.31 0.16 -0.80 -0.55 8.53 7.03 1qi1A1 ASN 441 HA -0.09 0.03 0.79 -0.75 4.76 4.73 1qi1A1 ASN 441 HB2 0.00 0.03 0.04 -0.04 2.88 2.91 1qi1A1 ASN 441 HB3 -0.68 -0.06 -0.05 -0.04 2.79 1.97 1qi1A1 ASN 441 HD21 0.23 -0.01 -0.05 -0.04 7.03 7.15 1qi1A1 ASN 441 HD22 0.21 0.01 -0.10 -0.04 7.74 7.82 1qi1A1 PHE 442 H -0.03 0.40 0.19 -0.55 8.34 8.35 1qi1A1 PHE 442 HA 0.13 0.01 0.46 -0.75 4.62 4.46 1qi1A1 PHE 442 HB2 0.03 0.22 0.14 -0.04 3.15 3.50 1qi1A1 PHE 442 HB3 0.03 0.07 0.10 -0.04 3.06 3.21 1qi1A1 PHE 442 HD2 0.03 -0.00 0.00 -0.04 7.28 7.27 1qi1A1 PHE 442 HE2 0.03 -0.07 -0.02 -0.04 7.38 7.28 1qi1A1 PHE 442 HZ 0.02 -0.08 -0.01 -0.04 7.32 7.22 1qi1A1 PRO 443 HA -0.23 0.34 0.60 -0.51 4.44 4.64 1qi1A1 PRO 443 HB2 -0.45 0.02 -0.01 -0.04 2.28 1.79 1qi1A1 PRO 443 HB3 -1.48 -0.01 0.10 -0.04 2.02 0.59 1qi1A1 PRO 443 HG2 -0.11 0.04 0.11 -0.04 2.03 2.03 1qi1A1 PRO 443 HG3 -0.17 0.01 0.09 -0.04 2.03 1.91 1qi1A1 PRO 443 HD2 0.03 0.03 0.24 -0.04 3.68 3.95 1qi1A1 PRO 443 HD3 0.18 0.10 0.21 -0.04 3.65 4.09 1qi1A1 PHE 444 H 0.07 0.55 0.12 -0.55 8.34 8.53 1qi1A1 PHE 444 HA -0.02 0.16 0.75 -0.75 4.62 4.77 1qi1A1 PHE 444 HB2 0.03 0.12 -0.19 -0.04 3.15 3.07 1qi1A1 PHE 444 HB3 0.02 -0.15 -0.07 -0.04 3.06 2.82 1qi1A1 PHE 444 HD2 0.02 0.03 -0.05 -0.04 7.28 7.24 1qi1A1 PHE 444 HE2 0.00 -0.02 -0.13 -0.04 7.38 7.19 1qi1A1 PHE 444 HZ -0.02 -0.06 -0.16 -0.04 7.32 7.04 1qi1A1 LEU 445 H -0.31 0.33 0.15 -0.55 8.37 7.99 1qi1A1 LEU 445 HA -0.33 0.18 0.67 -0.75 4.35 4.11 1qi1A1 LEU 445 HB2 -0.12 0.09 0.10 -0.04 1.64 1.66 1qi1A1 LEU 445 HB3 -0.14 -0.04 -0.16 -0.04 1.64 1.26 1qi1A1 LEU 445 HG -0.12 -0.02 -0.25 -0.04 1.64 1.21 1qi1A1 LEU 445 HD13 -0.08 0.01 -0.10 -0.04 0.93 0.71 1qi1A1 LEU 445 HD23 -0.12 0.02 -0.13 -0.04 0.89 0.62 1qi1A1 GLY 446 H -0.16 0.30 0.07 -0.55 8.43 8.10 1qi1A1 GLY 446 HA2 -0.12 0.24 0.99 -0.51 4.01 4.61 1qi1A1 GLY 446 HA3 -0.12 -0.01 0.13 -0.51 4.01 3.51 1qi1A1 ALA 447 H -0.02 0.82 0.21 -0.55 8.40 8.86 1qi1A1 ALA 447 HA -0.02 0.13 0.61 -0.75 4.34 4.30 1qi1A1 ALA 447 HB3 -0.01 0.07 -0.07 -0.04 1.41 1.36 1qi1A1 LYS 448 H -0.01 0.10 0.11 -0.55 8.42 8.07 1qi1A1 LYS 448 HA -0.01 0.02 0.35 -0.75 4.32 3.93 1qi1A1 LYS 448 HB2 0.02 0.06 -0.34 -0.04 1.87 1.57 1qi1A1 LYS 448 HB3 -0.02 -0.00 0.20 -0.04 1.79 1.92 1qi1A1 LYS 448 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.40 1qi1A1 LYS 448 HG3 0.00 -0.08 -0.09 -0.04 1.46 1.24 1qi1A1 LYS 448 HD2 -0.01 0.04 -0.04 -0.04 1.69 1.64 1qi1A1 LYS 448 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 1qi1A1 LYS 448 HE2 0.03 -0.02 -0.09 -0.04 2.99 2.86 1qi1A1 LYS 448 HE3 0.05 -0.01 -0.51 -0.04 2.99 2.48 1qi1A1 LYS 449 H -0.03 0.56 0.32 -0.55 8.42 8.71 1qi1A1 LYS 449 HA 0.00 0.10 0.47 -0.75 4.32 4.13 1qi1A1 LYS 449 HB2 -0.16 0.20 0.12 -0.04 1.87 1.99 1qi1A1 LYS 449 HB3 -0.03 -0.16 0.17 -0.04 1.79 1.73 1qi1A1 LYS 449 HG2 -0.07 0.03 0.10 -0.04 1.46 1.48 1qi1A1 LYS 449 HG3 -0.12 -0.06 0.08 -0.04 1.46 1.32 1qi1A1 LYS 449 HD2 -0.03 -0.09 0.03 -0.04 1.69 1.56 1qi1A1 LYS 449 HD3 -0.01 0.05 0.05 -0.04 1.68 1.73 1qi1A1 LYS 449 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.89 1qi1A1 LYS 449 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1qi1A1 SER 450 H 0.07 0.51 -0.65 -0.55 8.46 7.84 1qi1A1 SER 450 HA 0.16 0.02 0.55 -0.75 4.49 4.46 1qi1A1 SER 450 HB2 0.04 0.30 -0.16 -0.04 3.95 4.09 1qi1A1 SER 450 HB3 0.02 -0.01 0.04 -0.04 3.93 3.94 1qi1A1 GLY 451 H 0.03 0.37 -0.32 -0.55 8.43 7.96 1qi1A1 GLY 451 HA2 0.04 -0.12 0.10 -0.51 4.01 3.53 1qi1A1 GLY 451 HA3 -0.01 0.26 0.87 -0.51 4.01 4.62 1qi1A1 ALA 452 H 0.02 0.53 0.31 -0.55 8.40 8.71 1qi1A1 ALA 452 HA -0.01 0.08 0.64 -0.75 4.34 4.30 1qi1A1 ALA 452 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.36 1qi1A1 GLY 453 H 0.00 0.10 0.12 -0.55 8.43 8.11 1qi1A1 GLY 453 HA2 0.04 0.03 0.40 -0.51 4.01 3.97 1qi1A1 GLY 453 HA3 0.07 0.21 0.84 -0.51 4.01 4.62 1qi1A1 ILE 454 H 0.07 0.22 0.17 -0.55 8.25 8.16 1qi1A1 ILE 454 HA -0.04 0.21 1.00 -0.75 4.18 4.60 1qi1A1 ILE 454 HB 0.05 0.00 0.11 -0.04 1.89 2.01 1qi1A1 ILE 454 HG12 -0.08 0.04 -0.10 -0.04 1.49 1.31 1qi1A1 ILE 454 HG13 -0.01 -0.10 -0.20 -0.04 1.21 0.85 1qi1A1 ILE 454 HG23 -0.27 0.02 -0.12 -0.04 0.93 0.52 1qi1A1 ILE 454 HD13 -0.05 0.00 -0.04 -0.04 0.88 0.76 1qi1A1 GLN 455 H 0.03 0.90 0.32 -0.55 8.47 9.17 1qi1A1 GLN 455 HA 0.18 0.21 0.80 -0.75 4.36 4.79 1qi1A1 GLN 455 HB2 0.24 0.16 0.07 -0.04 2.15 2.57 1qi1A1 GLN 455 HB3 0.23 -0.18 0.06 -0.04 2.02 2.09 1qi1A1 GLN 455 HG2 0.15 0.02 -0.08 -0.04 2.40 2.45 1qi1A1 GLN 455 HG3 0.13 0.03 -0.33 -0.04 2.39 2.18 1qi1A1 GLN 455 HE21 0.16 -0.04 -0.12 -0.04 6.97 6.93 1qi1A1 GLN 455 HE22 0.15 -0.01 -0.12 -0.04 7.69 7.66 1qi1A1 GLY 456 H 0.19 0.10 -0.00 -0.55 8.43 8.17 1qi1A1 GLY 456 HA2 0.16 0.07 0.32 -0.51 4.01 4.04 1qi1A1 GLY 456 HA3 0.36 0.33 0.60 -0.51 4.01 4.79 1qi1A1 VAL 457 H 0.08 0.60 0.24 -0.55 8.24 8.62 1qi1A1 VAL 457 HA 0.10 0.05 0.33 -0.75 4.13 3.85 1qi1A1 VAL 457 HB 0.20 -0.03 0.10 -0.04 2.12 2.34 1qi1A1 VAL 457 HG13 0.21 0.01 -0.24 -0.04 0.97 0.92 1qi1A1 VAL 457 HG23 0.05 0.08 0.07 -0.04 0.95 1.10 1qi1A1 LYS 458 H 0.02 0.15 -0.18 -0.55 8.42 7.85 1qi1A1 LYS 458 HA -0.06 0.10 0.30 -0.75 4.32 3.91 1qi1A1 LYS 458 HB2 -0.13 -0.02 0.07 -0.04 1.87 1.75 1qi1A1 LYS 458 HB3 -0.75 0.01 0.00 -0.04 1.79 1.02 1qi1A1 LYS 458 HG2 -0.17 0.02 -0.01 -0.04 1.46 1.25 1qi1A1 LYS 458 HG3 -0.12 0.01 -0.01 -0.04 1.46 1.30 1qi1A1 LYS 458 HD2 -0.50 0.01 -0.16 -0.04 1.69 1.00 1qi1A1 LYS 458 HD3 -0.16 0.02 -0.05 -0.04 1.68 1.44 1qi1A1 LYS 458 HE2 -0.11 -0.02 -0.02 -0.04 2.99 2.81 1qi1A1 LYS 458 HE3 -0.37 0.02 -0.03 -0.04 2.99 2.57 1qi1A1 TYR 459 H -0.21 0.16 -0.25 -0.55 8.29 7.44 1qi1A1 TYR 459 HA 0.05 0.02 0.42 -0.75 4.56 4.30 1qi1A1 TYR 459 HB2 0.08 0.08 -0.39 -0.04 3.06 2.78 1qi1A1 TYR 459 HB3 0.06 -0.02 -0.09 -0.04 2.98 2.90 1qi1A1 TYR 459 HD2 0.07 0.03 -0.15 -0.04 7.15 7.05 1qi1A1 TYR 459 HE2 0.08 0.07 -0.12 -0.04 6.85 6.83 1qi1A1 SER 460 H 0.15 0.55 -0.29 -0.55 8.46 8.34 1qi1A1 SER 460 HA 0.10 0.08 0.45 -0.75 4.49 4.37 1qi1A1 SER 460 HB2 0.08 0.10 0.01 -0.04 3.95 4.10 1qi1A1 SER 460 HB3 0.06 0.01 -0.03 -0.04 3.93 3.92 1qi1A1 ILE 461 H 0.03 0.36 -0.25 -0.55 8.25 7.83 1qi1A1 ILE 461 HA -0.00 0.11 0.28 -0.75 4.18 3.81 1qi1A1 ILE 461 HB -0.01 0.09 0.10 -0.04 1.89 2.02 1qi1A1 ILE 461 HG12 0.03 0.04 0.07 -0.04 1.49 1.58 1qi1A1 ILE 461 HG13 0.03 0.25 0.12 -0.04 1.21 1.57 1qi1A1 ILE 461 HG23 0.00 0.01 -0.09 -0.04 0.93 0.82 1qi1A1 ILE 461 HD13 0.01 -0.04 -0.09 -0.04 0.88 0.71 1qi1A1 GLU 462 H 0.01 0.28 -0.21 -0.55 8.60 8.14 1qi1A1 GLU 462 HA 0.01 0.06 0.37 -0.75 4.29 3.98 1qi1A1 GLU 462 HB2 0.06 0.04 0.11 -0.04 2.09 2.27 1qi1A1 GLU 462 HB3 0.04 -0.04 0.02 -0.04 1.99 1.97 1qi1A1 GLU 462 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1qi1A1 GLU 462 HG3 -0.04 0.22 0.06 -0.04 2.34 2.54 1qi1A1 ALA 463 H 0.06 0.38 -0.28 -0.55 8.40 8.00 1qi1A1 ALA 463 HA 0.11 -0.01 0.41 -0.75 4.34 4.09 1qi1A1 ALA 463 HB3 0.14 0.02 0.12 -0.04 1.41 1.65 1qi1A1 MET 464 H -0.13 0.43 -0.24 -0.55 8.47 7.99 1qi1A1 MET 464 HA -0.50 0.11 0.64 -0.75 4.52 4.01 1qi1A1 MET 464 HB2 -0.22 0.09 0.03 -0.04 2.15 2.01 1qi1A1 MET 464 HB3 -0.41 -0.12 0.11 -0.04 2.03 1.58 1qi1A1 MET 464 HG2 -1.88 -0.03 -0.18 -0.04 2.63 0.50 1qi1A1 MET 464 HG3 -0.42 0.12 -0.05 -0.04 2.56 2.17 1qi1A1 MET 464 HE3 -0.05 0.02 -0.15 -0.04 2.10 1.88 1qi1A1 THR 465 H -0.01 0.45 -0.71 -0.55 8.28 7.46 1qi1A1 THR 465 HA 0.01 0.01 0.82 -0.75 4.39 4.47 1qi1A1 THR 465 HB 0.03 0.01 0.13 -0.04 4.32 4.44 1qi1A1 THR 465 HG23 0.02 -0.03 -0.15 -0.04 1.22 1.02 1qi1A1 THR 466 H 0.03 0.73 0.23 -0.55 8.28 8.72 1qi1A1 THR 466 HA 0.04 0.17 0.84 -0.75 4.39 4.68 1qi1A1 THR 466 HB 0.04 0.04 -0.09 -0.04 4.32 4.27 1qi1A1 THR 466 HG23 0.03 0.03 -0.28 -0.04 1.22 0.95 1qi1A1 VAL 467 H 0.02 0.22 0.17 -0.55 8.24 8.10 1qi1A1 VAL 467 HA 0.02 0.25 0.93 -0.75 4.13 4.58 1qi1A1 VAL 467 HB 0.02 -0.05 -0.03 -0.04 2.12 2.02 1qi1A1 VAL 467 HG13 0.01 -0.02 -0.31 -0.04 0.97 0.62 1qi1A1 VAL 467 HG23 0.02 0.02 -0.30 -0.04 0.95 0.65 1qi1A1 LYS 468 H 0.02 0.80 0.33 -0.55 8.42 9.01 1qi1A1 LYS 468 HA 0.02 0.09 0.84 -0.75 4.32 4.51 1qi1A1 LYS 468 HB2 0.02 0.04 -0.02 -0.04 1.87 1.88 1qi1A1 LYS 468 HB3 0.02 0.10 0.12 -0.04 1.79 1.99 1qi1A1 LYS 468 HG2 0.02 0.01 -0.04 -0.04 1.46 1.41 1qi1A1 LYS 468 HG3 0.02 -0.06 -0.24 -0.04 1.46 1.14 1qi1A1 LYS 468 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.59 1qi1A1 LYS 468 HD3 0.02 -0.03 0.06 -0.04 1.68 1.69 1qi1A1 LYS 468 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1qi1A1 LYS 468 HE3 0.01 0.06 -0.01 -0.04 2.99 3.02 1qi1A1 SER 469 H 0.02 0.19 0.08 -0.55 8.46 8.21 1qi1A1 SER 469 HA 0.02 0.27 0.96 -0.75 4.49 4.99 1qi1A1 SER 469 HB2 0.01 0.04 -0.16 -0.04 3.95 3.79 1qi1A1 SER 469 HB3 0.01 0.01 0.03 -0.04 3.93 3.93 1qi1A1 VAL 470 H 0.05 0.53 0.18 -0.55 8.24 8.45 1qi1A1 VAL 470 HA 0.06 0.11 0.80 -0.75 4.13 4.35 1qi1A1 VAL 470 HB 0.11 0.01 0.23 -0.04 2.12 2.43 1qi1A1 VAL 470 HG13 0.12 -0.01 -0.10 -0.04 0.97 0.94 1qi1A1 VAL 470 HG23 0.04 0.01 -0.02 -0.04 0.95 0.94 1qi1A1 VAL 471 H 0.07 0.21 0.23 -0.55 8.24 8.19 1qi1A1 VAL 471 HA -0.01 0.32 1.17 -0.75 4.13 4.86 1qi1A1 VAL 471 HB 0.02 -0.02 0.12 -0.04 2.12 2.20 1qi1A1 VAL 471 HG13 -0.04 0.00 -0.16 -0.04 0.97 0.74 1qi1A1 VAL 471 HG23 -0.02 0.00 -0.17 -0.04 0.95 0.73 1qi1A1 PHE 472 H -0.30 0.53 0.40 -0.55 8.34 8.42 1qi1A1 PHE 472 HA 0.00 0.13 0.68 -0.75 4.62 4.67 1qi1A1 PHE 472 HB2 0.00 -0.03 0.13 -0.04 3.15 3.21 1qi1A1 PHE 472 HB3 0.00 0.08 -0.12 -0.04 3.06 2.98 1qi1A1 PHE 472 HD2 0.00 0.04 -0.30 -0.04 7.28 6.98 1qi1A1 PHE 472 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.26 1qi1A1 PHE 472 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22 1qi1A1 ASP 473 H 0.19 0.17 0.17 -0.55 8.40 8.38 1qi1A1 ASP 473 HA -0.03 0.29 1.08 -0.75 4.63 5.21 1qi1A1 ASP 473 HB2 0.06 -0.03 0.12 -0.04 2.71 2.81 1qi1A1 ASP 473 HB3 0.03 0.07 -0.11 -0.04 2.70 2.65 1qi1A1 ILE 474 H -0.01 0.72 0.35 -0.55 8.25 8.76 1qi1A1 ILE 474 HA 0.15 0.03 0.52 -0.75 4.18 4.13 1qi1A1 ILE 474 HB 0.01 -0.00 0.20 -0.04 1.89 2.06 1qi1A1 ILE 474 HG12 0.13 -0.01 -0.02 -0.04 1.49 1.55 1qi1A1 ILE 474 HG13 -0.10 0.10 0.10 -0.04 1.21 1.27 1qi1A1 ILE 474 HG23 0.06 -0.02 -0.04 -0.04 0.93 0.89 1qi1A1 ILE 474 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.79 1qi1A1 LYS 475 H 0.07 0.17 0.12 -0.55 8.42 8.23 1qi1A1 LYS 475 HA 0.03 0.21 0.61 -0.75 4.32 4.42 1qi1A1 LYS 475 HB2 0.03 0.00 0.12 -0.04 1.87 1.98 1qi1A1 LYS 475 HB3 0.02 0.00 0.08 -0.04 1.79 1.85 1qi1A1 LYS 475 HG2 0.03 0.03 -0.08 -0.04 1.46 1.41 1qi1A1 LYS 475 HG3 0.04 0.06 -0.00 -0.04 1.46 1.52 1qi1A1 LYS 475 HD2 0.02 -0.01 0.02 -0.04 1.69 1.67 1qi1A1 LYS 475 HD3 0.02 0.00 0.00 -0.04 1.68 1.67 1qi1A1 LYS 475 HE2 0.02 0.02 0.03 -0.04 2.99 3.01 1qi1A1 LYS 475 HE3 0.02 -0.01 0.04 -0.04 2.99 2.99