============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 6 1.000 23.272 4.655 22.947 -99.200 -91.000 TRP 7 1.040 18.218 10.187 20.338 -99.200 -91.000 TRP6 7 1.020 19.472 11.940 19.373 -99.200 -91.000 TYR 12 0.840 13.433 7.308 23.028 -99.200 -91.000 PHE 29 1.000 24.216 11.298 18.236 -99.200 -91.000 PHE 39 1.000 16.771 17.623 20.862 -99.200 -91.000 HIS 44 0.900 15.044 24.116 11.775 -99.200 -91.000 HIS 53 0.900 1.402 15.231 7.491 -99.200 -91.000 HIS 62 0.900 -8.642 22.302 1.669 -99.200 -91.000 HIS 78 0.900 -22.161 4.809 3.697 -99.200 -91.000 PHE 82 1.000 -21.545 -4.371 5.968 -99.200 -91.000 PHE 106 1.000 -20.748 -1.890 36.128 -99.200 -91.000 PHE 110 1.000 -12.944 8.761 31.513 -99.200 -91.000 TRP 111 1.040 -19.166 4.642 36.242 -99.200 -91.000 TRP6 111 1.020 -21.033 3.397 35.508 -99.200 -91.000 TYR 127 0.840 -25.374 -7.848 21.641 -99.200 -91.000 TRP 130 1.040 -27.287 -6.356 15.346 -99.200 -91.000 TRP6 130 1.020 -25.857 -7.919 16.378 -99.200 -91.000 TRP 137 1.040 -35.349 -2.387 7.688 -99.200 -91.000 TRP6 137 1.020 -33.240 -1.338 7.949 -99.200 -91.000 PHE 144 1.000 -20.930 1.687 8.410 -99.200 -91.000 TYR 150 0.840 -15.894 9.489 25.274 -99.200 -91.000 HIS 159 0.900 -6.212 4.813 28.140 -99.200 -91.000 PHE 163 1.000 -11.559 3.798 22.758 -99.200 -91.000 HIS 179 0.900 -14.810 -19.412 11.611 -99.200 -91.000 TRP 188 1.040 -15.942 -6.384 1.523 -99.200 -91.000 TRP6 188 1.020 -17.836 -7.403 2.516 -99.200 -91.000 PHE 198 1.000 -6.002 -8.068 5.537 -99.200 -91.000 TYR 208 0.840 -13.711 -14.194 26.976 -99.200 -91.000 HIS 229 0.900 -20.831 -13.803 23.389 -99.200 -91.000 PHE 230 1.000 -20.470 -15.475 27.248 -99.200 -91.000 TRP 235 1.040 -27.186 -7.146 24.886 -99.200 -91.000 TRP6 235 1.020 -27.680 -4.846 25.104 -99.200 -91.000 PHE 238 1.000 -34.894 -14.163 17.007 -99.200 -91.000 TRP 241 1.040 -24.256 -12.211 17.065 -99.200 -91.000 TRP6 241 1.020 -22.130 -11.362 17.661 -99.200 -91.000 PHE 246 1.000 -11.577 -3.426 11.387 -99.200 -91.000 HIS 260 0.900 4.208 9.791 21.969 -99.200 -91.000 TYR 270 0.840 0.943 14.870 19.332 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dsqA1 PRO 8 HA -0.02 -0.07 0.17 -0.51 4.44 4.01 3dsqA1 PRO 8 HB2 -0.01 0.01 0.05 -0.04 2.28 2.29 3dsqA1 PRO 8 HB3 -0.01 -0.06 0.01 -0.04 2.02 1.92 3dsqA1 PRO 8 HG2 -0.00 -0.02 0.03 -0.04 2.03 1.99 3dsqA1 PRO 8 HG3 -0.00 -0.02 0.03 -0.04 2.03 1.99 3dsqA1 PRO 8 HD2 -0.00 0.01 0.04 -0.04 3.68 3.68 3dsqA1 PRO 8 HD3 0.00 -0.02 0.01 -0.04 3.65 3.61 3dsqA1 PRO 9 HA -0.04 -0.07 0.42 -0.51 4.44 4.23 3dsqA1 PRO 9 HB2 -0.03 0.03 -0.00 -0.04 2.28 2.23 3dsqA1 PRO 9 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 3dsqA1 PRO 9 HG2 -0.02 0.07 0.07 -0.04 2.03 2.11 3dsqA1 PRO 9 HG3 -0.02 0.02 0.06 -0.04 2.03 2.06 3dsqA1 PRO 9 HD2 -0.01 0.22 0.11 -0.04 3.68 3.95 3dsqA1 PRO 9 HD3 -0.01 0.06 0.14 -0.04 3.65 3.79 3dsqA1 LEU 10 H -0.08 0.03 0.12 -0.55 8.37 7.89 3dsqA1 LEU 10 HA -0.19 -0.11 -0.17 -0.75 4.35 3.13 3dsqA1 LEU 10 HB2 -0.13 0.33 0.00 -0.04 1.64 1.80 3dsqA1 LEU 10 HB3 -0.28 -0.07 -0.01 -0.04 1.64 1.24 3dsqA1 LEU 10 HG -0.11 -0.07 -0.15 -0.04 1.64 1.27 3dsqA1 LEU 10 HD13 -0.05 -0.01 -0.23 -0.04 0.93 0.60 3dsqA1 LEU 10 HD23 -0.10 0.01 -0.04 -0.04 0.89 0.72 3dsqA1 SER 11 H -0.18 0.18 0.06 -0.55 8.46 7.98 3dsqA1 SER 11 HA -0.42 0.21 0.72 -0.75 4.49 4.25 3dsqA1 SER 11 HB2 0.00 -0.07 0.14 -0.04 3.95 3.98 3dsqA1 SER 11 HB3 -0.05 0.06 -0.11 -0.04 3.93 3.79 3dsqA1 SER 12 H -0.48 0.24 -0.15 -0.55 8.46 7.53 3dsqA1 SER 12 HA -0.16 0.16 0.80 -0.75 4.49 4.54 3dsqA1 SER 12 HB2 -0.04 -0.16 -0.07 -0.04 3.95 3.64 3dsqA1 SER 12 HB3 -0.03 0.00 -0.24 -0.04 3.93 3.63 3dsqA1 PHE 13 H 0.04 0.17 0.06 -0.55 8.34 8.05 3dsqA1 PHE 13 HA -0.38 0.32 0.93 -0.75 4.62 4.74 3dsqA1 PHE 13 HB2 -0.06 -0.02 -0.02 -0.04 3.15 3.01 3dsqA1 PHE 13 HB3 -0.15 0.04 0.09 -0.04 3.06 2.99 3dsqA1 PHE 13 HD2 -0.17 0.12 -0.18 -0.04 7.28 7.01 3dsqA1 PHE 13 HE2 -0.11 0.05 -0.08 -0.04 7.38 7.20 3dsqA1 PHE 13 HZ -0.09 0.02 -0.03 -0.04 7.32 7.18 3dsqA1 TRP 14 H -0.15 0.28 0.08 -0.55 7.97 7.64 3dsqA1 TRP 14 HA 0.21 -0.07 0.32 -0.75 4.62 4.32 3dsqA1 TRP 14 HB2 0.33 0.06 0.03 -0.04 3.23 3.60 3dsqA1 TRP 14 HB3 0.26 -0.12 -0.08 -0.04 3.23 3.26 3dsqA1 TRP 14 HD1 0.41 0.24 0.10 -0.04 7.22 7.93 3dsqA1 TRP 14 HE1 0.18 0.57 0.32 -0.04 10.20 11.22 3dsqA1 TRP 14 HE3 0.28 -0.12 -0.07 -0.04 7.59 7.64 3dsqA1 TRP 14 HZ2 0.28 0.04 0.00 -0.04 7.44 7.71 3dsqA1 TRP 14 HZ3 0.24 0.00 -0.08 -0.04 7.13 7.25 3dsqA1 TRP 14 HH2 0.36 -0.03 -0.21 -0.04 7.19 7.26 3dsqA1 THR 15 H 0.31 -0.01 0.17 -0.55 8.28 8.21 3dsqA1 THR 15 HA 0.13 0.23 0.59 -0.75 4.39 4.59 3dsqA1 THR 15 HB 0.04 -0.17 0.13 -0.04 4.32 4.29 3dsqA1 THR 15 HG23 0.04 -0.03 0.13 -0.04 1.22 1.33 3dsqA1 LYS 16 H 0.07 0.20 0.16 -0.55 8.42 8.30 3dsqA1 LYS 16 HA 0.11 0.16 0.38 -0.75 4.32 4.21 3dsqA1 LYS 16 HB2 0.04 0.09 0.15 -0.04 1.87 2.11 3dsqA1 LYS 16 HB3 0.05 -0.07 0.17 -0.04 1.79 1.89 3dsqA1 LYS 16 HG2 0.07 -0.02 -0.26 -0.04 1.46 1.21 3dsqA1 LYS 16 HG3 0.07 0.04 0.03 -0.04 1.46 1.56 3dsqA1 LYS 16 HD2 0.03 0.04 0.02 -0.04 1.69 1.74 3dsqA1 LYS 16 HD3 0.04 -0.02 0.00 -0.04 1.68 1.66 3dsqA1 LYS 16 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 3dsqA1 LYS 16 HE3 0.05 0.03 -0.01 -0.04 2.99 3.02 3dsqA1 VAL 17 H 0.04 0.09 -0.10 -0.55 8.24 7.72 3dsqA1 VAL 17 HA 0.04 0.12 0.38 -0.75 4.13 3.91 3dsqA1 VAL 17 HB -0.06 -0.05 0.06 -0.04 2.12 2.03 3dsqA1 VAL 17 HG13 -0.04 0.03 -0.08 -0.04 0.97 0.83 3dsqA1 VAL 17 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 3dsqA1 GLN 18 H -0.03 0.02 -0.25 -0.55 8.47 7.68 3dsqA1 GLN 18 HA -0.26 0.08 0.42 -0.75 4.36 3.85 3dsqA1 GLN 18 HB2 0.17 -0.04 0.12 -0.04 2.15 2.37 3dsqA1 GLN 18 HB3 -0.14 0.07 0.06 -0.04 2.02 1.96 3dsqA1 GLN 18 HG2 -1.24 0.07 0.03 -0.04 2.40 1.22 3dsqA1 GLN 18 HG3 -0.26 -0.09 0.06 -0.04 2.39 2.06 3dsqA1 GLN 18 HE21 0.03 -0.01 0.00 -0.04 6.97 6.96 3dsqA1 GLN 18 HE22 -0.39 0.04 0.04 -0.04 7.69 7.34 3dsqA1 TYR 19 H 0.24 0.53 -0.32 -0.55 8.29 8.19 3dsqA1 TYR 19 HA -0.05 0.05 0.42 -0.75 4.56 4.24 3dsqA1 TYR 19 HB2 0.22 0.08 -0.02 -0.04 3.06 3.30 3dsqA1 TYR 19 HB3 0.10 0.08 0.11 -0.04 2.98 3.22 3dsqA1 TYR 19 HD2 0.26 0.00 -0.06 -0.04 7.15 7.31 3dsqA1 TYR 19 HE2 0.12 0.11 -0.01 -0.04 6.85 7.03 3dsqA1 GLN 20 H 0.17 0.51 -0.03 -0.55 8.47 8.58 3dsqA1 GLN 20 HA 0.10 0.06 0.45 -0.75 4.36 4.21 3dsqA1 GLN 20 HB2 0.09 0.05 0.13 -0.04 2.15 2.38 3dsqA1 GLN 20 HB3 0.12 -0.03 0.02 -0.04 2.02 2.10 3dsqA1 GLN 20 HG2 0.20 -0.02 0.03 -0.04 2.40 2.57 3dsqA1 GLN 20 HG3 0.16 0.28 0.09 -0.04 2.39 2.88 3dsqA1 GLN 20 HE21 0.08 0.00 -0.01 -0.04 6.97 7.00 3dsqA1 GLN 20 HE22 0.13 0.01 -0.01 -0.04 7.69 7.79 3dsqA1 ARG 21 H 0.06 0.52 -0.13 -0.55 8.46 8.36 3dsqA1 ARG 21 HA 0.05 0.03 0.41 -0.75 4.34 4.08 3dsqA1 ARG 21 HB2 0.10 0.03 0.11 -0.04 1.90 2.10 3dsqA1 ARG 21 HB3 0.21 0.05 0.14 -0.04 1.80 2.16 3dsqA1 ARG 21 HG2 0.30 -0.02 -0.03 -0.04 1.67 1.88 3dsqA1 ARG 21 HG3 0.07 0.01 -0.22 -0.04 1.67 1.49 3dsqA1 ARG 21 HD2 0.02 -0.05 0.08 -0.04 3.22 3.24 3dsqA1 ARG 21 HD3 0.05 -0.01 0.02 -0.04 3.22 3.24 3dsqA1 LEU 22 H -0.06 0.50 -0.20 -0.55 8.37 8.07 3dsqA1 LEU 22 HA -0.15 0.04 0.38 -0.75 4.35 3.87 3dsqA1 LEU 22 HB2 -0.35 0.14 0.12 -0.04 1.64 1.50 3dsqA1 LEU 22 HB3 -0.29 -0.11 -0.00 -0.04 1.64 1.19 3dsqA1 LEU 22 HG -0.14 0.16 0.14 -0.04 1.64 1.75 3dsqA1 LEU 22 HD13 -1.26 -0.03 -0.07 -0.04 0.93 -0.47 3dsqA1 LEU 22 HD23 -0.42 -0.02 -0.05 -0.04 0.89 0.36 3dsqA1 LYS 23 H -0.15 0.39 -0.40 -0.55 8.42 7.69 3dsqA1 LYS 23 HA -0.21 0.01 0.48 -0.75 4.32 3.84 3dsqA1 LYS 23 HB2 -0.33 0.12 0.14 -0.04 1.87 1.76 3dsqA1 LYS 23 HB3 -0.01 0.15 0.21 -0.04 1.79 2.10 3dsqA1 LYS 23 HG2 -0.83 -0.05 -0.13 -0.04 1.46 0.41 3dsqA1 LYS 23 HG3 -0.41 -0.05 0.04 -0.04 1.46 1.00 3dsqA1 LYS 23 HD2 -0.22 0.02 -0.02 -0.04 1.69 1.43 3dsqA1 LYS 23 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 3dsqA1 LYS 23 HE2 -0.35 -0.06 -0.09 -0.04 2.99 2.46 3dsqA1 LYS 23 HE3 -0.30 0.03 -0.07 -0.04 2.99 2.60 3dsqA1 GLU 24 H 0.07 0.53 -0.09 -0.55 8.60 8.56 3dsqA1 GLU 24 HA 0.43 -0.04 0.45 -0.75 4.29 4.38 3dsqA1 GLU 24 HB2 0.04 0.18 0.12 -0.04 2.09 2.40 3dsqA1 GLU 24 HB3 0.05 -0.08 0.03 -0.04 1.99 1.95 3dsqA1 GLU 24 HG2 0.17 -0.08 0.03 -0.04 2.34 2.42 3dsqA1 GLU 24 HG3 0.13 0.24 0.06 -0.04 2.34 2.74 3dsqA1 LEU 25 H -0.01 0.33 -0.33 -0.55 8.37 7.81 3dsqA1 LEU 25 HA -0.00 0.06 0.57 -0.75 4.35 4.23 3dsqA1 LEU 25 HB2 -0.09 0.02 0.09 -0.04 1.64 1.62 3dsqA1 LEU 25 HB3 -0.07 -0.03 0.10 -0.04 1.64 1.60 3dsqA1 LEU 25 HG -0.04 0.21 0.03 -0.04 1.64 1.79 3dsqA1 LEU 25 HD13 -0.12 -0.03 -0.02 -0.04 0.93 0.71 3dsqA1 LEU 25 HD23 -0.05 -0.00 -0.09 -0.04 0.89 0.70 3dsqA1 ASN 26 H -0.00 0.23 -0.80 -0.55 8.53 7.40 3dsqA1 ASN 26 HA -0.06 -0.02 0.39 -0.75 4.76 4.32 3dsqA1 ASN 26 HB2 -0.04 0.19 -0.03 -0.04 2.88 2.97 3dsqA1 ASN 26 HB3 -0.05 0.03 0.25 -0.04 2.79 2.97 3dsqA1 ASN 26 HD21 0.02 -0.08 0.12 -0.04 7.03 7.05 3dsqA1 ASN 26 HD22 -0.01 0.08 0.03 -0.04 7.74 7.81 3dsqA1 ALA 27 H -0.10 0.39 0.05 -0.55 8.40 8.19 3dsqA1 ALA 27 HA -0.06 0.08 0.44 -0.75 4.34 4.05 3dsqA1 ALA 27 HB3 -0.11 -0.04 -0.03 -0.04 1.41 1.18 3dsqA1 SER 28 H -0.01 0.09 0.18 -0.55 8.46 8.17 3dsqA1 SER 28 HA -0.02 0.32 0.35 -0.75 4.49 4.39 3dsqA1 SER 28 HB2 0.01 0.09 0.18 -0.04 3.95 4.18 3dsqA1 SER 28 HB3 0.01 0.13 0.20 -0.04 3.93 4.23 3dsqA1 GLY 29 H 0.02 -0.00 -0.45 -0.55 8.43 7.44 3dsqA1 GLY 29 HA2 0.03 0.07 0.28 -0.51 4.01 3.88 3dsqA1 GLY 29 HA3 0.03 0.34 0.77 -0.51 4.01 4.64 3dsqA1 GLU 30 H 0.05 0.30 -0.61 -0.55 8.60 7.79 3dsqA1 GLU 30 HA 0.06 0.16 0.42 -0.75 4.29 4.17 3dsqA1 GLU 30 HB2 0.05 -0.10 0.08 -0.04 2.09 2.08 3dsqA1 GLU 30 HB3 0.05 0.04 -0.02 -0.04 1.99 2.02 3dsqA1 GLU 30 HG2 0.03 0.03 0.02 -0.04 2.34 2.37 3dsqA1 GLU 30 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 3dsqA1 GLN 31 H 0.09 0.05 -0.10 -0.55 8.47 7.96 3dsqA1 GLN 31 HA 0.24 0.12 0.33 -0.75 4.36 4.30 3dsqA1 GLN 31 HB2 0.08 -0.16 0.02 -0.04 2.15 2.05 3dsqA1 GLN 31 HB3 0.18 0.09 0.02 -0.04 2.02 2.27 3dsqA1 GLN 31 HG2 0.12 0.08 0.06 -0.04 2.40 2.61 3dsqA1 GLN 31 HG3 0.07 -0.05 0.10 -0.04 2.39 2.47 3dsqA1 GLN 31 HE21 0.01 0.09 0.05 -0.04 6.97 7.08 3dsqA1 GLN 31 HE22 0.06 0.01 0.05 -0.04 7.69 7.76 3dsqA1 LEU 32 H 0.17 -0.15 -0.78 -0.55 8.37 7.06 3dsqA1 LEU 32 HA 0.49 0.06 0.41 -0.75 4.35 4.55 3dsqA1 LEU 32 HB2 0.15 0.20 0.06 -0.04 1.64 2.01 3dsqA1 LEU 32 HB3 0.22 0.02 0.04 -0.04 1.64 1.88 3dsqA1 LEU 32 HG -0.04 -0.33 -0.15 -0.04 1.64 1.08 3dsqA1 LEU 32 HD13 -0.16 0.04 -0.04 -0.04 0.93 0.73 3dsqA1 LEU 32 HD23 -0.42 0.01 -0.11 -0.04 0.89 0.32 3dsqA1 GLU 33 H 0.22 0.43 -0.41 -0.55 8.60 8.30 3dsqA1 GLU 33 HA 0.16 0.14 0.85 -0.75 4.29 4.69 3dsqA1 GLU 33 HB2 0.08 0.05 0.11 -0.04 2.09 2.29 3dsqA1 GLU 33 HB3 0.04 -0.05 0.12 -0.04 1.99 2.06 3dsqA1 GLU 33 HG2 0.14 0.03 -0.15 -0.04 2.34 2.32 3dsqA1 GLU 33 HG3 0.05 -0.05 -0.02 -0.04 2.34 2.28 3dsqA1 MET 34 H 0.18 0.15 -0.27 -0.55 8.47 7.98 3dsqA1 MET 34 HA -0.15 -0.01 0.40 -0.75 4.52 4.01 3dsqA1 MET 34 HB2 -0.18 0.00 0.06 -0.04 2.15 1.99 3dsqA1 MET 34 HB3 -0.40 0.00 0.05 -0.04 2.03 1.64 3dsqA1 MET 34 HG2 0.04 -0.01 -0.02 -0.04 2.63 2.60 3dsqA1 MET 34 HG3 0.22 0.00 0.20 -0.04 2.56 2.94 3dsqA1 MET 34 HE3 0.11 -0.02 -0.05 -0.04 2.10 2.10 3dsqA1 GLY 35 H -0.47 0.10 0.24 -0.55 8.43 7.75 3dsqA1 GLY 35 HA2 -1.02 0.25 0.84 -0.51 4.01 3.57 3dsqA1 GLY 35 HA3 -0.70 0.26 0.32 -0.51 4.01 3.37 3dsqA1 PHE 36 H -0.57 0.26 0.17 -0.55 8.34 7.65 3dsqA1 PHE 36 HA -0.18 0.22 0.88 -0.75 4.62 4.79 3dsqA1 PHE 36 HB2 -0.22 0.05 -0.01 -0.04 3.15 2.92 3dsqA1 PHE 36 HB3 -0.13 -0.22 0.06 -0.04 3.06 2.73 3dsqA1 PHE 36 HD2 -0.26 -0.01 -0.10 -0.04 7.28 6.87 3dsqA1 PHE 36 HE2 -0.99 -0.02 -0.10 -0.04 7.38 6.23 3dsqA1 PHE 36 HZ -0.01 0.00 -0.10 -0.04 7.32 7.17 3dsqA1 SER 37 H 0.09 0.18 0.18 -0.55 8.46 8.38 3dsqA1 SER 37 HA -0.04 0.04 0.63 -0.75 4.49 4.37 3dsqA1 SER 37 HB2 0.01 0.05 0.16 -0.04 3.95 4.12 3dsqA1 SER 37 HB3 0.01 -0.02 0.06 -0.04 3.93 3.94 3dsqA1 ASP 38 H 0.03 0.13 -0.07 -0.55 8.40 7.94 3dsqA1 ASP 38 HA -0.02 0.23 0.38 -0.75 4.63 4.47 3dsqA1 ASP 38 HB2 -0.01 -0.10 0.19 -0.04 2.71 2.75 3dsqA1 ASP 38 HB3 -0.01 0.33 0.01 -0.04 2.70 2.99 3dsqA1 ALA 39 H -0.01 0.26 0.16 -0.55 8.40 8.26 3dsqA1 ALA 39 HA 0.01 0.14 0.43 -0.75 4.34 4.17 3dsqA1 ALA 39 HB3 0.01 0.05 0.10 -0.04 1.41 1.53 3dsqA1 LEU 40 H -0.01 0.11 -0.08 -0.55 8.37 7.83 3dsqA1 LEU 40 HA -0.01 0.16 0.58 -0.75 4.35 4.32 3dsqA1 LEU 40 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.62 3dsqA1 LEU 40 HB3 -0.01 0.08 0.01 -0.04 1.64 1.68 3dsqA1 LEU 40 HG -0.00 -0.07 0.04 -0.04 1.64 1.57 3dsqA1 LEU 40 HD13 -0.00 0.03 0.00 -0.04 0.93 0.92 3dsqA1 LEU 40 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.83 3dsqA1 SER 41 H -0.04 0.05 -0.19 -0.55 8.46 7.73 3dsqA1 SER 41 HA -0.08 0.13 0.39 -0.75 4.49 4.17 3dsqA1 SER 41 HB2 -0.05 -0.05 0.04 -0.04 3.95 3.85 3dsqA1 SER 41 HB3 -0.06 0.09 0.08 -0.04 3.93 3.99 3dsqA1 ARG 42 H -0.12 0.21 -0.49 -0.55 8.46 7.51 3dsqA1 ARG 42 HA -1.29 0.12 0.39 -0.75 4.34 2.80 3dsqA1 ARG 42 HB2 0.04 0.07 -0.05 -0.04 1.90 1.92 3dsqA1 ARG 42 HB3 -0.01 0.07 0.10 -0.04 1.80 1.92 3dsqA1 ARG 42 HG2 0.28 -0.09 -0.43 -0.04 1.67 1.39 3dsqA1 ARG 42 HG3 0.15 0.07 -0.29 -0.04 1.67 1.56 3dsqA1 ARG 42 HD2 0.27 -0.06 -0.25 -0.04 3.22 3.15 3dsqA1 ARG 42 HD3 0.11 0.06 -0.29 -0.04 3.22 3.06 3dsqA1 ASP 43 H -0.01 0.44 -0.04 -0.55 8.40 8.25 3dsqA1 ASP 43 HA 0.17 -0.01 0.40 -0.75 4.63 4.43 3dsqA1 ASP 43 HB2 0.03 0.09 0.12 -0.04 2.71 2.91 3dsqA1 ASP 43 HB3 0.06 -0.02 0.08 -0.04 2.70 2.78 3dsqA1 ARG 44 H -0.03 0.40 -0.37 -0.55 8.46 7.90 3dsqA1 ARG 44 HA 0.03 0.03 0.43 -0.75 4.34 4.08 3dsqA1 ARG 44 HB2 -0.01 -0.02 0.07 -0.04 1.90 1.90 3dsqA1 ARG 44 HB3 -0.02 0.11 0.11 -0.04 1.80 1.95 3dsqA1 ARG 44 HG2 -0.05 -0.09 0.02 -0.04 1.67 1.51 3dsqA1 ARG 44 HG3 -0.11 0.31 0.03 -0.04 1.67 1.85 3dsqA1 ARG 44 HD2 -0.02 -0.01 -0.62 -0.04 3.22 2.53 3dsqA1 ARG 44 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.06 3dsqA1 ALA 45 H -0.15 0.33 -0.34 -0.55 8.40 7.69 3dsqA1 ALA 45 HA 0.02 0.02 0.47 -0.75 4.34 4.10 3dsqA1 ALA 45 HB3 -0.32 0.04 0.14 -0.04 1.41 1.22 3dsqA1 PHE 46 H 0.34 0.62 -0.06 -0.55 8.34 8.68 3dsqA1 PHE 46 HA -0.10 0.02 0.36 -0.75 4.62 4.15 3dsqA1 PHE 46 HB2 0.24 -0.04 0.08 -0.04 3.15 3.39 3dsqA1 PHE 46 HB3 0.08 0.19 0.25 -0.04 3.06 3.53 3dsqA1 PHE 46 HD2 -0.25 0.04 -0.01 -0.04 7.28 7.02 3dsqA1 PHE 46 HE2 -0.12 0.07 0.02 -0.04 7.38 7.32 3dsqA1 PHE 46 HZ -0.06 0.02 -0.04 -0.04 7.32 7.20 3dsqA1 GLN 47 H 0.20 0.56 -0.04 -0.55 8.47 8.65 3dsqA1 GLN 47 HA -0.18 -0.03 0.36 -0.75 4.36 3.76 3dsqA1 GLN 47 HB2 0.04 0.13 0.13 -0.04 2.15 2.42 3dsqA1 GLN 47 HB3 0.00 -0.02 0.02 -0.04 2.02 1.99 3dsqA1 GLN 47 HG2 0.14 -0.04 0.06 -0.04 2.40 2.52 3dsqA1 GLN 47 HG3 0.26 0.06 0.12 -0.04 2.39 2.79 3dsqA1 GLN 47 HE21 0.05 -0.03 -0.05 -0.04 6.97 6.89 3dsqA1 GLN 47 HE22 0.11 0.00 -0.08 -0.04 7.69 7.68 3dsqA1 GLY 48 H -0.01 0.40 -0.37 -0.55 8.43 7.91 3dsqA1 GLY 48 HA2 0.00 0.02 0.47 -0.51 4.01 3.99 3dsqA1 GLY 48 HA3 0.01 0.06 0.34 -0.51 4.01 3.91 3dsqA1 ILE 49 H -0.04 0.71 0.07 -0.55 8.25 8.43 3dsqA1 ILE 49 HA -0.03 0.02 0.49 -0.75 4.18 3.90 3dsqA1 ILE 49 HB -0.16 0.08 0.17 -0.04 1.89 1.94 3dsqA1 ILE 49 HG12 0.12 -0.05 0.05 -0.04 1.49 1.57 3dsqA1 ILE 49 HG13 0.15 0.17 0.13 -0.04 1.21 1.62 3dsqA1 ILE 49 HG23 -0.07 -0.02 -0.04 -0.04 0.93 0.75 3dsqA1 ILE 49 HD13 0.52 -0.03 -0.03 -0.04 0.88 1.30 3dsqA1 GLU 50 H -0.41 0.72 -0.06 -0.55 8.60 8.31 3dsqA1 GLU 50 HA -0.29 0.04 0.45 -0.75 4.29 3.73 3dsqA1 GLU 50 HB2 -0.98 -0.03 0.04 -0.04 2.09 1.08 3dsqA1 GLU 50 HB3 -0.49 0.06 0.12 -0.04 1.99 1.64 3dsqA1 GLU 50 HG2 -0.14 0.01 -0.35 -0.04 2.34 1.82 3dsqA1 GLU 50 HG3 -0.20 -0.01 -0.04 -0.04 2.34 2.05 3dsqA1 HIS 51 H -0.05 0.54 -0.02 -0.55 8.41 8.34 3dsqA1 HIS 51 HA -0.08 -0.00 0.40 -0.75 4.63 4.19 3dsqA1 HIS 51 HB2 -0.07 0.03 0.18 -0.04 3.26 3.36 3dsqA1 HIS 51 HB3 -0.06 0.12 0.14 -0.04 3.20 3.35 3dsqA1 HIS 51 HD2 -0.03 0.02 -0.06 -0.04 6.97 6.86 3dsqA1 HIS 51 HE1 -0.02 0.01 0.01 -0.04 7.75 7.71 3dsqA1 GLN 52 H -0.05 0.34 -0.50 -0.55 8.47 7.71 3dsqA1 GLN 52 HA -0.11 0.01 0.49 -0.75 4.36 4.00 3dsqA1 GLN 52 HB2 -0.02 0.20 0.19 -0.04 2.15 2.48 3dsqA1 GLN 52 HB3 -0.05 0.14 0.17 -0.04 2.02 2.24 3dsqA1 GLN 52 HG2 -0.03 -0.02 -0.01 -0.04 2.40 2.29 3dsqA1 GLN 52 HG3 -0.02 -0.03 0.07 -0.04 2.39 2.37 3dsqA1 GLN 52 HE21 0.01 -0.04 0.01 -0.04 6.97 6.92 3dsqA1 GLN 52 HE22 -0.01 0.01 0.00 -0.04 7.69 7.66 3dsqA1 LEU 53 H -0.11 0.50 0.02 -0.55 8.37 8.23 3dsqA1 LEU 53 HA -0.08 0.05 0.56 -0.75 4.35 4.13 3dsqA1 LEU 53 HB2 -0.12 0.04 0.23 -0.04 1.64 1.75 3dsqA1 LEU 53 HB3 -0.08 0.11 0.11 -0.04 1.64 1.73 3dsqA1 LEU 53 HG -0.09 0.14 0.14 -0.04 1.64 1.79 3dsqA1 LEU 53 HD13 -0.13 -0.05 -0.05 -0.04 0.93 0.66 3dsqA1 LEU 53 HD23 -0.06 0.02 0.00 -0.04 0.89 0.81 3dsqA1 MET 54 H -0.14 0.60 -0.09 -0.55 8.47 8.30 3dsqA1 MET 54 HA -0.08 0.06 0.48 -0.75 4.52 4.23 3dsqA1 MET 54 HB2 -0.16 0.06 0.15 -0.04 2.15 2.17 3dsqA1 MET 54 HB3 -0.08 -0.04 0.03 -0.04 2.03 1.90 3dsqA1 MET 54 HG2 -0.06 -0.04 0.01 -0.04 2.63 2.49 3dsqA1 MET 54 HG3 -0.09 0.12 -0.01 -0.04 2.56 2.54 3dsqA1 MET 54 HE3 -0.01 -0.02 0.03 -0.04 2.10 2.06 3dsqA1 SER 55 H -0.24 0.53 -0.13 -0.55 8.46 8.07 3dsqA1 SER 55 HA -0.13 0.01 0.47 -0.75 4.49 4.08 3dsqA1 SER 55 HB2 -0.34 0.02 0.17 -0.04 3.95 3.76 3dsqA1 SER 55 HB3 -0.17 0.14 0.22 -0.04 3.93 4.07 3dsqA1 GLN 56 H -0.09 0.42 -0.27 -0.55 8.47 7.98 3dsqA1 GLN 56 HA -0.03 -0.03 0.44 -0.75 4.36 3.99 3dsqA1 GLN 56 HB2 -0.06 0.21 0.26 -0.04 2.15 2.53 3dsqA1 GLN 56 HB3 -0.05 0.23 0.21 -0.04 2.02 2.36 3dsqA1 GLN 56 HG2 -0.04 0.01 0.00 -0.04 2.40 2.33 3dsqA1 GLN 56 HG3 -0.03 -0.07 0.09 -0.04 2.39 2.34 3dsqA1 GLN 56 HE21 -0.04 -0.05 0.05 -0.04 6.97 6.88 3dsqA1 GLN 56 HE22 -0.05 0.04 0.04 -0.04 7.69 7.67 3dsqA1 GLY 57 H -0.05 0.51 -0.13 -0.55 8.43 8.22 3dsqA1 GLY 57 HA2 0.03 0.02 0.49 -0.51 4.01 4.04 3dsqA1 GLY 57 HA3 -0.01 0.10 0.35 -0.51 4.01 3.94 3dsqA1 LYS 58 H -0.03 0.57 -0.11 -0.55 8.42 8.29 3dsqA1 LYS 58 HA -0.01 0.02 0.40 -0.75 4.32 3.99 3dsqA1 LYS 58 HB2 -0.04 0.11 0.17 -0.04 1.87 2.08 3dsqA1 LYS 58 HB3 -0.02 -0.09 0.06 -0.04 1.79 1.69 3dsqA1 LYS 58 HG2 -0.02 -0.05 0.06 -0.04 1.46 1.40 3dsqA1 LYS 58 HG3 -0.04 0.38 0.17 -0.04 1.46 1.93 3dsqA1 LYS 58 HD2 -0.04 -0.07 -0.07 -0.04 1.69 1.47 3dsqA1 LYS 58 HD3 -0.06 -0.04 0.00 -0.04 1.68 1.54 3dsqA1 LYS 58 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.89 3dsqA1 LYS 58 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.94 3dsqA1 ARG 59 H -0.00 0.47 -0.28 -0.55 8.46 8.10 3dsqA1 ARG 59 HA -0.01 0.03 0.54 -0.75 4.34 4.15 3dsqA1 ARG 59 HB2 0.01 0.15 0.14 -0.04 1.90 2.16 3dsqA1 ARG 59 HB3 0.00 -0.07 0.05 -0.04 1.80 1.74 3dsqA1 ARG 59 HG2 -0.01 -0.07 0.02 -0.04 1.67 1.57 3dsqA1 ARG 59 HG3 -0.02 0.27 0.06 -0.04 1.67 1.95 3dsqA1 ARG 59 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.15 3dsqA1 ARG 59 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 3dsqA1 HIS 60 H 0.10 0.48 -0.16 -0.55 8.41 8.29 3dsqA1 HIS 60 HA -0.02 0.00 0.52 -0.75 4.63 4.38 3dsqA1 HIS 60 HB2 -0.02 0.10 0.19 -0.04 3.26 3.49 3dsqA1 HIS 60 HB3 -0.01 0.17 0.19 -0.04 3.20 3.50 3dsqA1 HIS 60 HD2 -0.01 -0.02 0.09 -0.04 6.97 6.98 3dsqA1 HIS 60 HE1 -0.00 0.02 0.10 -0.04 7.75 7.82 3dsqA1 LEU 61 H 0.03 0.53 -0.21 -0.55 8.37 8.18 3dsqA1 LEU 61 HA -0.09 0.01 0.46 -0.75 4.35 3.98 3dsqA1 LEU 61 HB2 -0.01 0.17 0.11 -0.04 1.64 1.87 3dsqA1 LEU 61 HB3 -0.02 -0.08 0.03 -0.04 1.64 1.53 3dsqA1 LEU 61 HG 0.05 0.15 0.01 -0.04 1.64 1.80 3dsqA1 LEU 61 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 3dsqA1 LEU 61 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.84 3dsqA1 GLU 62 H -0.04 0.34 -0.54 -0.55 8.60 7.81 3dsqA1 GLU 62 HA -0.05 0.03 0.52 -0.75 4.29 4.04 3dsqA1 GLU 62 HB2 -0.03 0.33 0.23 -0.04 2.09 2.57 3dsqA1 GLU 62 HB3 -0.04 -0.06 0.03 -0.04 1.99 1.88 3dsqA1 GLU 62 HG2 -0.02 0.23 0.11 -0.04 2.34 2.61 3dsqA1 GLU 62 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.30 3dsqA1 GLN 63 H -0.12 0.43 -0.19 -0.55 8.47 8.04 3dsqA1 GLN 63 HA -0.11 0.04 0.46 -0.75 4.36 4.00 3dsqA1 GLN 63 HB2 -0.10 0.03 0.16 -0.04 2.15 2.20 3dsqA1 GLN 63 HB3 -0.26 0.28 0.22 -0.04 2.02 2.22 3dsqA1 GLN 63 HG2 -0.14 -0.08 -0.12 -0.04 2.40 2.02 3dsqA1 GLN 63 HG3 -0.08 -0.03 0.09 -0.04 2.39 2.32 3dsqA1 GLN 63 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 3dsqA1 GLN 63 HE22 -0.03 -0.02 0.02 -0.04 7.69 7.61 3dsqA1 LEU 64 H -0.19 0.32 -0.33 -0.55 8.37 7.62 3dsqA1 LEU 64 HA -0.15 -0.07 0.51 -0.75 4.35 3.89 3dsqA1 LEU 64 HB2 -0.16 0.02 0.07 -0.04 1.64 1.52 3dsqA1 LEU 64 HB3 -0.11 0.21 0.15 -0.04 1.64 1.86 3dsqA1 LEU 64 HG -0.04 -0.04 -0.12 -0.04 1.64 1.40 3dsqA1 LEU 64 HD13 -0.04 0.03 -0.39 -0.04 0.93 0.49 3dsqA1 LEU 64 HD23 -0.04 -0.03 -0.24 -0.04 0.89 0.54 3dsqA1 ARG 65 H -0.11 0.49 -0.12 -0.55 8.46 8.17 3dsqA1 ARG 65 HA -0.06 0.04 0.47 -0.75 4.34 4.03 3dsqA1 ARG 65 HB2 -0.04 0.03 0.12 -0.04 1.90 1.96 3dsqA1 ARG 65 HB3 -0.06 0.02 0.18 -0.04 1.80 1.90 3dsqA1 ARG 65 HG2 -0.01 0.02 -0.16 -0.04 1.67 1.48 3dsqA1 ARG 65 HG3 0.00 -0.03 0.06 -0.04 1.67 1.65 3dsqA1 ARG 65 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 3dsqA1 ARG 65 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 3dsqA1 THR 66 H -0.16 0.51 -0.10 -0.55 8.28 7.98 3dsqA1 THR 66 HA -0.10 0.25 1.08 -0.75 4.39 4.86 3dsqA1 THR 66 HB -0.03 -0.04 0.07 -0.04 4.32 4.28 3dsqA1 THR 66 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.05 3dsqA1 VAL 67 H -0.24 0.30 -0.02 -0.55 8.24 7.73 3dsqA1 VAL 67 HA -0.09 0.23 1.10 -0.75 4.13 4.61 3dsqA1 VAL 67 HB -0.11 0.12 0.31 -0.04 2.12 2.39 3dsqA1 VAL 67 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.77 3dsqA1 VAL 67 HG23 -0.06 -0.02 -0.05 -0.04 0.95 0.78 3dsqA1 LYS 68 H -0.18 0.50 0.29 -0.55 8.42 8.47 3dsqA1 LYS 68 HA -0.03 0.13 0.62 -0.75 4.32 4.29 3dsqA1 LYS 68 HB2 -0.09 -0.08 0.19 -0.04 1.87 1.84 3dsqA1 LYS 68 HB3 -0.03 0.06 0.07 -0.04 1.79 1.84 3dsqA1 LYS 68 HG2 -0.04 0.01 -0.01 -0.04 1.46 1.38 3dsqA1 LYS 68 HG3 -0.09 0.01 0.02 -0.04 1.46 1.35 3dsqA1 LYS 68 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 3dsqA1 LYS 68 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.57 3dsqA1 LYS 68 HE2 -0.16 -0.02 -0.10 -0.04 2.99 2.67 3dsqA1 LYS 68 HE3 -0.09 0.06 0.02 -0.04 2.99 2.94 3dsqA1 HIS 69 H -0.24 0.35 0.14 -0.55 8.41 8.12 3dsqA1 HIS 69 HA -0.02 0.16 0.32 -0.75 4.63 4.34 3dsqA1 HIS 69 HB2 -0.01 0.31 0.06 -0.04 3.26 3.57 3dsqA1 HIS 69 HB3 -0.01 -0.10 0.19 -0.04 3.20 3.23 3dsqA1 HIS 69 HD2 -0.01 -0.04 -0.00 -0.04 6.97 6.87 3dsqA1 HIS 69 HE1 -0.01 0.04 -0.17 -0.04 7.75 7.57 3dsqA1 ARG 70 H -0.01 0.16 -0.25 -0.55 8.46 7.81 3dsqA1 ARG 70 HA 0.02 0.07 0.45 -0.75 4.34 4.12 3dsqA1 ARG 70 HB2 0.01 -0.09 0.03 -0.04 1.90 1.81 3dsqA1 ARG 70 HB3 0.03 0.19 -0.13 -0.04 1.80 1.85 3dsqA1 ARG 70 HG2 0.02 0.15 -0.24 -0.04 1.67 1.56 3dsqA1 ARG 70 HG3 0.01 -0.06 -0.29 -0.04 1.67 1.29 3dsqA1 ARG 70 HD2 0.01 -0.09 -0.25 -0.04 3.22 2.85 3dsqA1 ARG 70 HD3 0.02 0.05 -0.12 -0.04 3.22 3.13 3dsqA1 PRO 71 HA -0.00 0.20 0.61 -0.51 4.44 4.73 3dsqA1 PRO 71 HB2 0.02 -0.08 0.15 -0.04 2.28 2.32 3dsqA1 PRO 71 HB3 0.01 0.08 0.14 -0.04 2.02 2.21 3dsqA1 PRO 71 HG2 0.01 -0.14 0.07 -0.04 2.03 1.92 3dsqA1 PRO 71 HG3 0.01 0.11 0.08 -0.04 2.03 2.19 3dsqA1 PRO 71 HD2 0.01 0.14 0.21 -0.04 3.68 4.00 3dsqA1 PRO 71 HD3 0.01 0.21 0.12 -0.04 3.65 3.94 3dsqA1 ALA 72 H 0.03 0.19 0.19 -0.55 8.40 8.26 3dsqA1 ALA 72 HA 0.01 0.14 0.37 -0.75 4.34 4.10 3dsqA1 ALA 72 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 3dsqA1 LEU 73 H 0.01 0.11 -0.14 -0.55 8.37 7.79 3dsqA1 LEU 73 HA -0.01 0.08 0.37 -0.75 4.35 4.03 3dsqA1 LEU 73 HB2 -0.01 0.23 0.13 -0.04 1.64 1.95 3dsqA1 LEU 73 HB3 -0.00 -0.04 0.05 -0.04 1.64 1.60 3dsqA1 LEU 73 HG -0.01 0.02 -0.24 -0.04 1.64 1.36 3dsqA1 LEU 73 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3dsqA1 LEU 73 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 3dsqA1 LEU 74 H -0.00 0.16 -0.21 -0.55 8.37 7.77 3dsqA1 LEU 74 HA -0.00 0.03 0.45 -0.75 4.35 4.08 3dsqA1 LEU 74 HB2 0.00 0.13 0.04 -0.04 1.64 1.78 3dsqA1 LEU 74 HB3 0.00 0.04 0.01 -0.04 1.64 1.65 3dsqA1 LEU 74 HG -0.00 -0.10 0.02 -0.04 1.64 1.52 3dsqA1 LEU 74 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 3dsqA1 LEU 74 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 3dsqA1 GLU 75 H -0.00 0.43 -0.23 -0.55 8.60 8.25 3dsqA1 GLU 75 HA -0.00 0.06 0.40 -0.75 4.29 4.00 3dsqA1 GLU 75 HB2 -0.00 0.07 -0.07 -0.04 2.09 2.05 3dsqA1 GLU 75 HB3 -0.00 0.02 0.09 -0.04 1.99 2.06 3dsqA1 GLU 75 HG2 -0.01 0.02 -0.20 -0.04 2.34 2.11 3dsqA1 GLU 75 HG3 -0.00 -0.01 0.00 -0.04 2.34 2.29 3dsqA1 LEU 76 H -0.01 0.72 -0.04 -0.55 8.37 8.49 3dsqA1 LEU 76 HA -0.03 0.10 0.40 -0.75 4.35 4.07 3dsqA1 LEU 76 HB2 -0.02 0.13 0.13 -0.04 1.64 1.84 3dsqA1 LEU 76 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.61 3dsqA1 LEU 76 HG -0.03 0.07 0.01 -0.04 1.64 1.65 3dsqA1 LEU 76 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.77 3dsqA1 LEU 76 HD23 -0.07 -0.00 0.01 -0.04 0.89 0.79 3dsqA1 GLU 77 H -0.02 0.45 -0.28 -0.55 8.60 8.21 3dsqA1 GLU 77 HA -0.02 -0.03 0.37 -0.75 4.29 3.86 3dsqA1 GLU 77 HB2 -0.01 0.12 0.19 -0.04 2.09 2.35 3dsqA1 GLU 77 HB3 0.00 -0.03 -0.03 -0.04 1.99 1.89 3dsqA1 GLU 77 HG2 -0.01 -0.08 -0.02 -0.04 2.34 2.19 3dsqA1 GLU 77 HG3 -0.01 0.21 0.04 -0.04 2.34 2.54 3dsqA1 GLU 78 H -0.01 0.54 -0.13 -0.55 8.60 8.45 3dsqA1 GLU 78 HA 0.01 -0.01 0.43 -0.75 4.29 3.96 3dsqA1 GLU 78 HB2 0.01 -0.01 0.12 -0.04 2.09 2.16 3dsqA1 GLU 78 HB3 -0.00 0.13 0.15 -0.04 1.99 2.23 3dsqA1 GLU 78 HG2 0.00 0.00 -0.26 -0.04 2.34 2.05 3dsqA1 GLU 78 HG3 0.02 -0.06 0.04 -0.04 2.34 2.30 3dsqA1 LYS 79 H -0.03 0.54 -0.16 -0.55 8.42 8.21 3dsqA1 LYS 79 HA -0.04 -0.01 0.39 -0.75 4.32 3.91 3dsqA1 LYS 79 HB2 -0.03 0.08 0.14 -0.04 1.87 2.02 3dsqA1 LYS 79 HB3 -0.05 0.05 0.13 -0.04 1.79 1.88 3dsqA1 LYS 79 HG2 -0.03 0.15 0.06 -0.04 1.46 1.60 3dsqA1 LYS 79 HG3 -0.05 -0.05 -0.03 -0.04 1.46 1.29 3dsqA1 LYS 79 HD2 -0.03 -0.08 0.07 -0.04 1.69 1.61 3dsqA1 LYS 79 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 3dsqA1 LYS 79 HE2 -0.02 0.06 0.02 -0.04 2.99 3.01 3dsqA1 LYS 79 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.93 3dsqA1 LEU 80 H -0.08 0.69 -0.11 -0.55 8.37 8.33 3dsqA1 LEU 80 HA -0.17 0.06 0.40 -0.75 4.35 3.88 3dsqA1 LEU 80 HB2 -0.10 0.05 0.13 -0.04 1.64 1.68 3dsqA1 LEU 80 HB3 -0.21 -0.11 -0.06 -0.04 1.64 1.22 3dsqA1 LEU 80 HG -0.11 0.26 0.04 -0.04 1.64 1.79 3dsqA1 LEU 80 HD13 -0.15 -0.05 -0.10 -0.04 0.93 0.59 3dsqA1 LEU 80 HD23 -0.21 -0.03 -0.08 -0.04 0.89 0.53 3dsqA1 ALA 81 H -0.08 0.58 -0.11 -0.55 8.40 8.25 3dsqA1 ALA 81 HA -0.16 -0.04 0.32 -0.75 4.34 3.71 3dsqA1 ALA 81 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 3dsqA1 LYS 82 H -0.13 0.58 -0.13 -0.55 8.42 8.19 3dsqA1 LYS 82 HA -0.03 -0.01 0.44 -0.75 4.32 3.96 3dsqA1 LYS 82 HB2 -0.04 0.15 0.15 -0.04 1.87 2.08 3dsqA1 LYS 82 HB3 0.00 -0.04 0.01 -0.04 1.79 1.72 3dsqA1 LYS 82 HG2 0.12 -0.07 0.04 -0.04 1.46 1.51 3dsqA1 LYS 82 HG3 0.03 0.12 0.10 -0.04 1.46 1.66 3dsqA1 LYS 82 HD2 0.00 0.04 -0.04 -0.04 1.69 1.65 3dsqA1 LYS 82 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 3dsqA1 LYS 82 HE2 0.05 -0.03 -0.00 -0.04 2.99 2.96 3dsqA1 LYS 82 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 3dsqA1 ALA 83 H -0.15 0.54 -0.15 -0.55 8.40 8.10 3dsqA1 ALA 83 HA -0.11 -0.02 0.37 -0.75 4.34 3.83 3dsqA1 ALA 83 HB3 -0.14 0.06 0.13 -0.04 1.41 1.42 3dsqA1 LEU 84 H -0.38 0.49 -0.28 -0.55 8.37 7.66 3dsqA1 LEU 84 HA -0.37 0.03 0.45 -0.75 4.35 3.71 3dsqA1 LEU 84 HB2 -1.01 0.14 0.03 -0.04 1.64 0.76 3dsqA1 LEU 84 HB3 -0.89 -0.09 -0.10 -0.04 1.64 0.53 3dsqA1 LEU 84 HG -0.57 0.17 -0.07 -0.04 1.64 1.13 3dsqA1 LEU 84 HD13 -1.16 -0.04 -0.17 -0.04 0.93 -0.48 3dsqA1 LEU 84 HD23 -0.76 -0.01 -0.13 -0.04 0.89 -0.05 3dsqA1 HIS 85 H -0.21 0.55 -0.03 -0.55 8.41 8.18 3dsqA1 HIS 85 HA 0.14 0.18 0.51 -0.75 4.63 4.70 3dsqA1 HIS 85 HB2 0.02 0.11 0.18 -0.04 3.26 3.53 3dsqA1 HIS 85 HB3 0.04 -0.07 0.07 -0.04 3.20 3.20 3dsqA1 HIS 85 HD2 0.39 0.17 0.03 -0.04 6.97 7.51 3dsqA1 HIS 85 HE1 0.08 -0.05 -0.08 -0.04 7.75 7.65 3dsqA1 GLN 86 H -0.03 0.50 -0.38 -0.55 8.47 8.02 3dsqA1 GLN 86 HA -0.02 0.00 0.40 -0.75 4.36 3.99 3dsqA1 GLN 86 HB2 -0.14 0.26 0.09 -0.04 2.15 2.32 3dsqA1 GLN 86 HB3 -0.09 -0.10 0.08 -0.04 2.02 1.88 3dsqA1 GLN 86 HG2 -0.01 -0.10 0.01 -0.04 2.40 2.25 3dsqA1 GLN 86 HG3 -0.04 0.48 0.06 -0.04 2.39 2.85 3dsqA1 GLN 86 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.83 3dsqA1 GLN 86 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.57 3dsqA1 GLN 87 H -0.09 0.33 -0.46 -0.55 8.47 7.70 3dsqA1 GLN 87 HA -0.29 0.15 0.82 -0.75 4.36 4.28 3dsqA1 GLN 87 HB2 -0.14 0.03 0.07 -0.04 2.15 2.06 3dsqA1 GLN 87 HB3 -0.74 -0.07 0.13 -0.04 2.02 1.30 3dsqA1 GLN 87 HG2 -0.65 0.22 -0.02 -0.04 2.40 1.90 3dsqA1 GLN 87 HG3 -2.12 -0.08 -0.03 -0.04 2.39 0.12 3dsqA1 GLN 87 HE21 -0.26 -0.05 -0.07 -0.04 6.97 6.55 3dsqA1 GLN 87 HE22 -0.38 0.06 -0.12 -0.04 7.69 7.21 3dsqA1 GLY 88 H -0.00 0.41 -0.41 -0.55 8.43 7.87 3dsqA1 GLY 88 HA2 -0.04 0.02 0.26 -0.51 4.01 3.74 3dsqA1 GLY 88 HA3 -0.13 0.06 0.51 -0.51 4.01 3.94 3dsqA1 PHE 89 H 0.34 0.43 -0.10 -0.55 8.34 8.47 3dsqA1 PHE 89 HA 0.16 0.18 0.67 -0.75 4.62 4.88 3dsqA1 PHE 89 HB2 0.04 0.00 -0.17 -0.04 3.15 2.98 3dsqA1 PHE 89 HB3 0.45 -0.06 -0.34 -0.04 3.06 3.07 3dsqA1 PHE 89 HD2 0.03 0.06 -0.23 -0.04 7.28 7.10 3dsqA1 PHE 89 HE2 -0.04 -0.00 -0.16 -0.04 7.38 7.13 3dsqA1 PHE 89 HZ 0.45 -0.06 -0.15 -0.04 7.32 7.52 3dsqA1 VAL 90 H 0.28 0.80 0.39 -0.55 8.24 9.15 3dsqA1 VAL 90 HA 0.19 0.08 0.72 -0.75 4.13 4.36 3dsqA1 VAL 90 HB 0.30 0.00 0.23 -0.04 2.12 2.60 3dsqA1 VAL 90 HG13 0.21 -0.01 -0.10 -0.04 0.97 1.03 3dsqA1 VAL 90 HG23 0.08 0.02 0.05 -0.04 0.95 1.06 3dsqA1 GLN 91 H 0.07 0.15 0.19 -0.55 8.47 8.32 3dsqA1 GLN 91 HA -0.89 0.18 0.81 -0.75 4.36 3.71 3dsqA1 GLN 91 HB2 -0.20 0.03 0.05 -0.04 2.15 2.00 3dsqA1 GLN 91 HB3 -0.07 -0.03 0.10 -0.04 2.02 1.98 3dsqA1 GLN 91 HG2 -0.33 0.06 -0.07 -0.04 2.40 2.02 3dsqA1 GLN 91 HG3 -1.23 -0.01 0.01 -0.04 2.39 1.12 3dsqA1 GLN 91 HE21 0.05 -0.00 -0.00 -0.04 6.97 6.97 3dsqA1 GLN 91 HE22 -0.09 -0.06 0.04 -0.04 7.69 7.54 3dsqA1 VAL 92 H -0.33 0.66 0.47 -0.55 8.24 8.49 3dsqA1 VAL 92 HA -0.08 0.21 0.96 -0.75 4.13 4.47 3dsqA1 VAL 92 HB -0.07 -0.04 -0.00 -0.04 2.12 1.96 3dsqA1 VAL 92 HG13 -0.02 0.03 -0.22 -0.04 0.97 0.71 3dsqA1 VAL 92 HG23 -0.11 0.01 -0.19 -0.04 0.95 0.62 3dsqA1 VAL 93 H -0.07 0.27 0.10 -0.55 8.24 8.00 3dsqA1 VAL 93 HA -0.08 0.08 0.81 -0.75 4.13 4.19 3dsqA1 VAL 93 HB -0.06 0.05 -0.09 -0.04 2.12 1.97 3dsqA1 VAL 93 HG13 -0.04 -0.00 0.08 -0.04 0.97 0.97 3dsqA1 VAL 93 HG23 -0.04 0.01 -0.02 -0.04 0.95 0.86 3dsqA1 THR 94 H -0.07 0.15 0.06 -0.55 8.28 7.87 3dsqA1 THR 94 HA -0.05 0.22 0.91 -0.75 4.39 4.72 3dsqA1 THR 94 HB -0.06 0.06 0.11 -0.04 4.32 4.38 3dsqA1 THR 94 HG23 -0.09 -0.01 -0.21 -0.04 1.22 0.87 3dsqA1 PRO 95 HA -0.03 0.03 0.49 -0.51 4.44 4.42 3dsqA1 PRO 95 HB2 -0.03 0.15 0.09 -0.04 2.28 2.45 3dsqA1 PRO 95 HB3 -0.03 -0.01 0.18 -0.04 2.02 2.12 3dsqA1 PRO 95 HG2 -0.02 0.05 0.12 -0.04 2.03 2.13 3dsqA1 PRO 95 HG3 -0.02 0.06 0.10 -0.04 2.03 2.12 3dsqA1 PRO 95 HD2 -0.04 0.07 0.19 -0.04 3.68 3.87 3dsqA1 PRO 95 HD3 -0.04 0.15 0.25 -0.04 3.65 3.96 3dsqA1 THR 96 H -0.03 0.12 0.23 -0.55 8.28 8.05 3dsqA1 THR 96 HA -0.01 0.20 0.76 -0.75 4.39 4.59 3dsqA1 THR 96 HB 0.10 0.01 0.17 -0.04 4.32 4.56 3dsqA1 THR 96 HG23 0.01 0.03 0.07 -0.04 1.22 1.29 3dsqA1 ILE 97 H -0.04 0.04 -0.05 -0.55 8.25 7.65 3dsqA1 ILE 97 HA -0.09 0.28 0.96 -0.75 4.18 4.57 3dsqA1 ILE 97 HB -0.04 -0.04 0.13 -0.04 1.89 1.90 3dsqA1 ILE 97 HG12 -0.10 0.06 -0.11 -0.04 1.49 1.30 3dsqA1 ILE 97 HG13 -0.08 -0.11 -0.11 -0.04 1.21 0.87 3dsqA1 ILE 97 HG23 -0.04 -0.00 -0.14 -0.04 0.93 0.71 3dsqA1 ILE 97 HD13 -0.05 0.00 -0.04 -0.04 0.88 0.76 3dsqA1 ILE 98 H -0.09 0.65 0.26 -0.55 8.25 8.53 3dsqA1 ILE 98 HA -0.01 0.19 0.94 -0.75 4.18 4.55 3dsqA1 ILE 98 HB 0.02 -0.08 0.05 -0.04 1.89 1.84 3dsqA1 ILE 98 HG12 -0.09 0.05 -0.13 -0.04 1.49 1.29 3dsqA1 ILE 98 HG13 -0.11 -0.02 -0.25 -0.04 1.21 0.80 3dsqA1 ILE 98 HG23 -0.03 0.01 -0.22 -0.04 0.93 0.65 3dsqA1 ILE 98 HD13 -0.04 0.00 -0.09 -0.04 0.88 0.71 3dsqA1 THR 99 H 0.04 0.10 0.15 -0.55 8.28 8.02 3dsqA1 THR 99 HA 0.05 0.36 0.81 -0.75 4.39 4.86 3dsqA1 THR 99 HB 0.05 0.01 0.21 -0.04 4.32 4.55 3dsqA1 THR 99 HG23 0.03 0.04 0.04 -0.04 1.22 1.29 3dsqA1 LYS 100 H 0.13 0.56 0.31 -0.55 8.42 8.87 3dsqA1 LYS 100 HA 0.21 0.08 0.36 -0.75 4.32 4.21 3dsqA1 LYS 100 HB2 0.25 0.09 0.10 -0.04 1.87 2.28 3dsqA1 LYS 100 HB3 0.10 -0.05 0.20 -0.04 1.79 2.00 3dsqA1 LYS 100 HG2 0.18 -0.04 -0.18 -0.04 1.46 1.38 3dsqA1 LYS 100 HG3 -0.02 -0.03 0.01 -0.04 1.46 1.38 3dsqA1 LYS 100 HD2 -0.27 0.24 0.12 -0.04 1.69 1.74 3dsqA1 LYS 100 HD3 -0.01 -0.04 0.07 -0.04 1.68 1.65 3dsqA1 LYS 100 HE2 0.15 -0.04 -0.03 -0.04 2.99 3.03 3dsqA1 LYS 100 HE3 0.23 -0.03 -0.01 -0.04 2.99 3.14 3dsqA1 SER 101 H 0.07 0.10 -0.09 -0.55 8.46 8.00 3dsqA1 SER 101 HA 0.07 0.11 0.37 -0.75 4.49 4.29 3dsqA1 SER 101 HB2 -0.00 -0.00 -0.01 -0.04 3.95 3.89 3dsqA1 SER 101 HB3 -0.02 0.09 0.03 -0.04 3.93 3.98 3dsqA1 ALA 102 H 0.07 0.04 -0.34 -0.55 8.40 7.61 3dsqA1 ALA 102 HA 0.03 0.13 0.39 -0.75 4.34 4.13 3dsqA1 ALA 102 HB3 0.22 0.03 0.03 -0.04 1.41 1.64 3dsqA1 LEU 103 H 0.11 0.45 -0.21 -0.55 8.37 8.18 3dsqA1 LEU 103 HA 0.16 0.02 0.32 -0.75 4.35 4.10 3dsqA1 LEU 103 HB2 -0.03 0.04 -0.01 -0.04 1.64 1.59 3dsqA1 LEU 103 HB3 0.06 0.11 0.05 -0.04 1.64 1.82 3dsqA1 LEU 103 HG 0.29 -0.07 -0.22 -0.04 1.64 1.60 3dsqA1 LEU 103 HD13 0.03 0.00 -0.04 -0.04 0.93 0.88 3dsqA1 LEU 103 HD23 -0.37 0.02 -0.17 -0.04 0.89 0.32 3dsqA1 ALA 104 H 0.24 0.49 -0.28 -0.55 8.40 8.30 3dsqA1 ALA 104 HA 0.31 -0.04 0.41 -0.75 4.34 4.27 3dsqA1 ALA 104 HB3 0.22 0.04 0.08 -0.04 1.41 1.70 3dsqA1 LYS 105 H 0.08 0.37 -0.35 -0.55 8.42 7.96 3dsqA1 LYS 105 HA -0.02 0.07 0.42 -0.75 4.32 4.04 3dsqA1 LYS 105 HB2 -0.13 0.10 0.02 -0.04 1.87 1.83 3dsqA1 LYS 105 HB3 -0.62 -0.05 0.07 -0.04 1.79 1.14 3dsqA1 LYS 105 HG2 -0.34 -0.04 0.01 -0.04 1.46 1.05 3dsqA1 LYS 105 HG3 -0.27 0.30 0.10 -0.04 1.46 1.55 3dsqA1 LYS 105 HD2 -2.01 -0.04 -0.06 -0.04 1.69 -0.47 3dsqA1 LYS 105 HD3 -1.10 0.09 -0.10 -0.04 1.68 0.53 3dsqA1 LYS 105 HE2 -0.36 -0.01 -0.05 -0.04 2.99 2.53 3dsqA1 LYS 105 HE3 -0.37 -0.09 -0.21 -0.04 2.99 2.27 3dsqA1 MET 106 H 0.23 0.34 -0.78 -0.55 8.47 7.71 3dsqA1 MET 106 HA 0.26 0.10 0.67 -0.75 4.52 4.80 3dsqA1 MET 106 HB2 0.19 0.21 0.05 -0.04 2.15 2.56 3dsqA1 MET 106 HB3 0.14 -0.11 0.02 -0.04 2.03 2.04 3dsqA1 MET 106 HG2 0.33 0.23 -0.09 -0.04 2.63 3.06 3dsqA1 MET 106 HG3 0.13 -0.10 -0.08 -0.04 2.56 2.47 3dsqA1 MET 106 HE3 0.02 -0.02 -0.08 -0.04 2.10 1.97 3dsqA1 THR 107 H 0.16 0.37 -0.20 -0.55 8.28 8.06 3dsqA1 THR 107 HA 0.12 -0.05 0.38 -0.75 4.39 4.09 3dsqA1 THR 107 HB 0.08 0.24 0.10 -0.04 4.32 4.70 3dsqA1 THR 107 HG23 0.04 -0.06 -0.31 -0.04 1.22 0.86 3dsqA1 ILE 108 H 0.12 0.11 0.13 -0.55 8.25 8.06 3dsqA1 ILE 108 HA 0.37 0.05 0.39 -0.75 4.18 4.25 3dsqA1 ILE 108 HB 0.07 -0.05 0.22 -0.04 1.89 2.08 3dsqA1 ILE 108 HG12 -0.27 0.00 0.07 -0.04 1.49 1.24 3dsqA1 ILE 108 HG13 0.13 -0.02 0.03 -0.04 1.21 1.32 3dsqA1 ILE 108 HG23 -0.07 -0.00 0.02 -0.04 0.93 0.83 3dsqA1 ILE 108 HD13 0.08 0.01 0.02 -0.04 0.88 0.95 3dsqA1 GLY 109 H 0.28 0.42 0.23 -0.55 8.43 8.81 3dsqA1 GLY 109 HA2 0.05 -0.00 0.31 -0.51 4.01 3.86 3dsqA1 GLY 109 HA3 0.04 0.10 0.85 -0.51 4.01 4.49 3dsqA1 GLU 110 H 0.03 0.12 -0.07 -0.55 8.60 8.13 3dsqA1 GLU 110 HA 0.02 0.12 0.17 -0.75 4.29 3.84 3dsqA1 GLU 110 HB2 0.03 0.38 0.17 -0.04 2.09 2.62 3dsqA1 GLU 110 HB3 0.01 -0.06 -0.14 -0.04 1.99 1.76 3dsqA1 GLU 110 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 3dsqA1 GLU 110 HG3 0.00 0.03 0.08 -0.04 2.34 2.40 3dsqA1 PRO 113 HA 0.05 0.04 0.23 -0.51 4.44 4.24 3dsqA1 PRO 113 HB2 0.07 -0.04 0.04 -0.04 2.28 2.30 3dsqA1 PRO 113 HB3 0.05 0.06 -0.00 -0.04 2.02 2.09 3dsqA1 PRO 113 HG2 0.01 0.02 -0.13 -0.04 2.03 1.89 3dsqA1 PRO 113 HG3 -0.00 0.05 -0.03 -0.04 2.03 2.00 3dsqA1 PRO 113 HD2 -0.10 -0.04 0.27 -0.04 3.68 3.76 3dsqA1 PRO 113 HD3 -0.14 0.06 0.83 -0.04 3.65 4.35 3dsqA1 LEU 114 H 0.16 0.20 0.11 -0.55 8.37 8.29 3dsqA1 LEU 114 HA 0.15 0.15 0.50 -0.75 4.35 4.40 3dsqA1 LEU 114 HB2 0.18 0.01 0.06 -0.04 1.64 1.84 3dsqA1 LEU 114 HB3 0.36 0.03 -0.01 -0.04 1.64 1.98 3dsqA1 LEU 114 HG 0.13 -0.01 -0.03 -0.04 1.64 1.69 3dsqA1 LEU 114 HD13 0.10 0.01 0.01 -0.04 0.93 1.01 3dsqA1 LEU 114 HD23 0.15 0.02 -0.07 -0.04 0.89 0.95 3dsqA1 PHE 115 H 0.49 0.12 -0.24 -0.55 8.34 8.16 3dsqA1 PHE 115 HA 0.40 0.10 0.37 -0.75 4.62 4.74 3dsqA1 PHE 115 HB2 0.16 0.02 0.01 -0.04 3.15 3.30 3dsqA1 PHE 115 HB3 0.29 0.06 -0.05 -0.04 3.06 3.32 3dsqA1 PHE 115 HD2 0.11 -0.09 -0.10 -0.04 7.28 7.15 3dsqA1 PHE 115 HE2 0.10 0.02 -0.15 -0.04 7.38 7.30 3dsqA1 PHE 115 HZ 0.15 0.04 -0.04 -0.04 7.32 7.42 3dsqA1 SER 116 H 0.24 0.20 -0.31 -0.55 8.46 8.04 3dsqA1 SER 116 HA 0.20 0.17 0.58 -0.75 4.49 4.69 3dsqA1 SER 116 HB2 0.08 0.02 0.11 -0.04 3.95 4.11 3dsqA1 SER 116 HB3 0.12 -0.05 0.03 -0.04 3.93 3.99 3dsqA1 GLN 117 H 0.13 0.23 -0.62 -0.55 8.47 7.66 3dsqA1 GLN 117 HA -0.02 0.11 0.79 -0.75 4.36 4.49 3dsqA1 GLN 117 HB2 0.06 0.18 0.11 -0.04 2.15 2.46 3dsqA1 GLN 117 HB3 0.04 -0.04 0.15 -0.04 2.02 2.13 3dsqA1 GLN 117 HG2 0.09 0.07 0.03 -0.04 2.40 2.55 3dsqA1 GLN 117 HG3 0.07 -0.03 0.00 -0.04 2.39 2.39 3dsqA1 GLN 117 HE21 0.01 -0.03 -0.15 -0.04 6.97 6.76 3dsqA1 GLN 117 HE22 0.04 0.03 -0.10 -0.04 7.69 7.62 3dsqA1 VAL 118 H -0.06 0.18 -0.12 -0.55 8.24 7.69 3dsqA1 VAL 118 HA -0.19 0.22 0.94 -0.75 4.13 4.35 3dsqA1 VAL 118 HB -0.48 0.04 0.04 -0.04 2.12 1.67 3dsqA1 VAL 118 HG13 -0.18 0.04 -0.02 -0.04 0.97 0.77 3dsqA1 VAL 118 HG23 -1.19 -0.01 -0.17 -0.04 0.95 -0.47 3dsqA1 PHE 119 H -0.05 0.22 0.11 -0.55 8.34 8.06 3dsqA1 PHE 119 HA -0.04 0.16 0.74 -0.75 4.62 4.73 3dsqA1 PHE 119 HB2 -0.17 -0.08 0.17 -0.04 3.15 3.03 3dsqA1 PHE 119 HB3 -0.08 0.06 -0.01 -0.04 3.06 2.98 3dsqA1 PHE 119 HD2 0.03 0.01 -0.06 -0.04 7.28 7.22 3dsqA1 PHE 119 HE2 0.12 0.04 -0.12 -0.04 7.38 7.38 3dsqA1 PHE 119 HZ 0.13 0.02 -0.05 -0.04 7.32 7.38 3dsqA1 TRP 120 H 0.24 0.20 0.11 -0.55 7.97 7.97 3dsqA1 TRP 120 HA -0.02 0.12 0.89 -0.75 4.62 4.86 3dsqA1 TRP 120 HB2 -0.00 -0.03 0.04 -0.04 3.23 3.20 3dsqA1 TRP 120 HB3 -0.03 0.08 0.01 -0.04 3.23 3.26 3dsqA1 TRP 120 HD1 -0.03 0.04 -0.00 -0.04 7.22 7.18 3dsqA1 TRP 120 HE1 -0.05 0.44 0.09 -0.04 10.20 10.64 3dsqA1 TRP 120 HE3 -0.09 0.26 -0.21 -0.04 7.59 7.51 3dsqA1 TRP 120 HZ2 -0.89 -0.09 -0.03 -0.04 7.44 6.38 3dsqA1 TRP 120 HZ3 -0.18 -0.11 -0.37 -0.04 7.13 6.42 3dsqA1 TRP 120 HH2 -0.85 -0.06 -0.08 -0.04 7.19 6.16 3dsqA1 LEU 121 H 0.17 0.68 0.34 -0.55 8.37 9.02 3dsqA1 LEU 121 HA 0.07 0.15 0.72 -0.75 4.35 4.54 3dsqA1 LEU 121 HB2 0.05 -0.07 -0.04 -0.04 1.64 1.54 3dsqA1 LEU 121 HB3 0.02 -0.00 0.02 -0.04 1.64 1.64 3dsqA1 LEU 121 HG -0.04 -0.04 -0.22 -0.04 1.64 1.29 3dsqA1 LEU 121 HD13 -0.05 -0.00 -0.08 -0.04 0.93 0.76 3dsqA1 LEU 121 HD23 -0.05 0.01 -0.25 -0.04 0.89 0.56 3dsqA1 ASP 122 H 0.23 0.45 0.31 -0.55 8.40 8.83 3dsqA1 ASP 122 HA 0.06 0.17 0.33 -0.75 4.63 4.44 3dsqA1 ASP 122 HB2 0.03 -0.05 0.19 -0.04 2.71 2.84 3dsqA1 ASP 122 HB3 0.04 0.26 0.05 -0.04 2.70 3.01 3dsqA1 GLY 123 H -0.02 0.20 0.14 -0.55 8.43 8.20 3dsqA1 GLY 123 HA2 -0.27 0.11 0.33 -0.51 4.01 3.67 3dsqA1 GLY 123 HA3 -0.11 0.06 0.35 -0.51 4.01 3.80 3dsqA1 LYS 124 H 0.06 -0.05 -0.51 -0.55 8.42 7.37 3dsqA1 LYS 124 HA 0.07 0.22 1.05 -0.75 4.32 4.91 3dsqA1 LYS 124 HB2 0.05 -0.05 0.12 -0.04 1.87 1.94 3dsqA1 LYS 124 HB3 0.02 0.03 -0.06 -0.04 1.79 1.73 3dsqA1 LYS 124 HG2 0.04 -0.06 -0.05 -0.04 1.46 1.35 3dsqA1 LYS 124 HG3 0.06 0.03 -0.32 -0.04 1.46 1.18 3dsqA1 LYS 124 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.63 3dsqA1 LYS 124 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 3dsqA1 LYS 124 HE2 0.02 -0.00 -0.08 -0.04 2.99 2.89 3dsqA1 LYS 124 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 3dsqA1 LYS 125 H 0.22 0.18 0.04 -0.55 8.42 8.30 3dsqA1 LYS 125 HA 0.10 0.33 1.12 -0.75 4.32 5.11 3dsqA1 LYS 125 HB2 0.07 -0.11 0.01 -0.04 1.87 1.80 3dsqA1 LYS 125 HB3 0.02 0.09 -0.02 -0.04 1.79 1.84 3dsqA1 LYS 125 HG2 0.04 0.07 -0.19 -0.04 1.46 1.34 3dsqA1 LYS 125 HG3 0.06 -0.16 -0.28 -0.04 1.46 1.04 3dsqA1 LYS 125 HD2 0.03 -0.02 -0.10 -0.04 1.69 1.56 3dsqA1 LYS 125 HD3 0.01 0.04 -0.09 -0.04 1.68 1.60 3dsqA1 LYS 125 HE2 0.01 0.03 -0.08 -0.04 2.99 2.90 3dsqA1 LYS 125 HE3 0.02 -0.04 -0.08 -0.04 2.99 2.84 3dsqA1 CYS 126 H -0.10 0.64 0.32 -0.55 8.50 8.80 3dsqA1 CYS 126 HA -0.20 0.09 0.83 -0.75 4.58 4.55 3dsqA1 CYS 126 HB2 -0.94 0.10 -0.10 -0.04 2.97 1.99 3dsqA1 CYS 126 HB3 -1.58 -0.02 -0.32 -0.04 2.97 1.00 3dsqA1 LEU 127 H -0.23 0.52 0.28 -0.55 8.37 8.39 3dsqA1 LEU 127 HA -0.20 0.20 0.80 -0.75 4.35 4.40 3dsqA1 LEU 127 HB2 -0.15 -0.08 0.19 -0.04 1.64 1.56 3dsqA1 LEU 127 HB3 -0.61 0.06 0.09 -0.04 1.64 1.14 3dsqA1 LEU 127 HG -0.26 0.03 0.03 -0.04 1.64 1.40 3dsqA1 LEU 127 HD13 -0.90 -0.01 -0.02 -0.04 0.93 -0.03 3dsqA1 LEU 127 HD23 -0.43 -0.00 -0.05 -0.04 0.89 0.36 3dsqA1 ARG 128 H -0.05 0.62 0.34 -0.55 8.46 8.81 3dsqA1 ARG 128 HA -0.07 0.03 0.41 -0.75 4.34 3.96 3dsqA1 ARG 128 HB2 -0.04 0.13 0.13 -0.04 1.90 2.08 3dsqA1 ARG 128 HB3 -0.04 -0.01 0.05 -0.04 1.80 1.75 3dsqA1 ARG 128 HG2 0.04 0.04 0.27 -0.04 1.67 1.99 3dsqA1 ARG 128 HG3 -0.03 -0.11 0.00 -0.04 1.67 1.49 3dsqA1 ARG 128 HD2 -0.06 -0.05 -0.06 -0.04 3.22 3.01 3dsqA1 ARG 128 HD3 -0.04 0.19 0.18 -0.04 3.22 3.51 3dsqA1 PRO 129 HA 0.10 0.23 0.90 -0.51 4.44 5.16 3dsqA1 PRO 129 HB2 0.12 -0.05 0.12 -0.04 2.28 2.43 3dsqA1 PRO 129 HB3 0.05 0.17 0.16 -0.04 2.02 2.36 3dsqA1 PRO 129 HG2 0.04 -0.04 -0.06 -0.04 2.03 1.93 3dsqA1 PRO 129 HG3 0.01 0.01 0.03 -0.04 2.03 2.03 3dsqA1 PRO 129 HD2 -0.03 0.01 0.21 -0.04 3.68 3.83 3dsqA1 PRO 129 HD3 -0.09 0.25 0.17 -0.04 3.65 3.93 3dsqA1 MET 130 H -0.01 0.27 -0.00 -0.55 8.47 8.18 3dsqA1 MET 130 HA 0.04 0.11 0.43 -0.75 4.52 4.35 3dsqA1 MET 130 HB2 -0.01 -0.11 0.06 -0.04 2.15 2.05 3dsqA1 MET 130 HB3 0.06 0.21 -0.24 -0.04 2.03 2.02 3dsqA1 MET 130 HG2 0.01 0.00 -0.10 -0.04 2.63 2.49 3dsqA1 MET 130 HG3 -0.05 -0.12 -0.31 -0.04 2.56 2.03 3dsqA1 MET 130 HE3 0.07 0.02 -0.10 -0.04 2.10 2.06 3dsqA1 LEU 131 H -0.06 0.15 0.05 -0.55 8.37 7.97 3dsqA1 LEU 131 HA -0.11 0.21 0.61 -0.75 4.35 4.31 3dsqA1 LEU 131 HB2 -0.10 -0.00 -0.02 -0.04 1.64 1.47 3dsqA1 LEU 131 HB3 -0.13 0.01 -0.03 -0.04 1.64 1.45 3dsqA1 LEU 131 HG -0.06 -0.05 -0.16 -0.04 1.64 1.33 3dsqA1 LEU 131 HD13 -0.02 0.02 -0.18 -0.04 0.93 0.70 3dsqA1 LEU 131 HD23 -0.08 0.02 -0.19 -0.04 0.89 0.60 3dsqA1 ALA 132 H -0.18 0.07 -0.13 -0.55 8.40 7.61 3dsqA1 ALA 132 HA -0.55 0.02 0.21 -0.75 4.34 3.27 3dsqA1 ALA 132 HB3 -0.37 0.03 -0.05 -0.04 1.41 0.98 3dsqA1 PRO 133 HA -0.91 0.11 0.41 -0.51 4.44 3.54 3dsqA1 PRO 133 HB2 0.08 0.01 -0.13 -0.04 2.28 2.20 3dsqA1 PRO 133 HB3 0.18 0.14 -0.08 -0.04 2.02 2.22 3dsqA1 PRO 133 HG2 -0.08 0.04 -0.08 -0.04 2.03 1.86 3dsqA1 PRO 133 HG3 0.01 0.06 -0.10 -0.04 2.03 1.96 3dsqA1 PRO 133 HD2 -0.14 -0.01 -0.46 -0.04 3.68 3.02 3dsqA1 PRO 133 HD3 -0.08 0.15 -0.09 -0.04 3.65 3.59 3dsqA1 ASN 134 H -0.21 0.27 -0.22 -0.55 8.53 7.82 3dsqA1 ASN 134 HA -0.13 0.05 0.46 -0.75 4.76 4.39 3dsqA1 ASN 134 HB2 -0.17 0.15 0.08 -0.04 2.88 2.90 3dsqA1 ASN 134 HB3 -0.13 -0.03 -0.04 -0.04 2.79 2.54 3dsqA1 ASN 134 HD21 -0.05 0.37 -0.01 -0.04 7.03 7.30 3dsqA1 ASN 134 HD22 -0.08 -0.10 -0.10 -0.04 7.74 7.42 3dsqA1 LEU 135 H -0.45 0.37 -0.24 -0.55 8.37 7.50 3dsqA1 LEU 135 HA -0.42 0.06 0.42 -0.75 4.35 3.66 3dsqA1 LEU 135 HB2 -0.83 0.04 -0.03 -0.04 1.64 0.77 3dsqA1 LEU 135 HB3 -0.88 0.00 -0.12 -0.04 1.64 0.60 3dsqA1 LEU 135 HG -0.31 0.08 -0.17 -0.04 1.64 1.20 3dsqA1 LEU 135 HD13 -0.25 -0.01 -0.20 -0.04 0.93 0.42 3dsqA1 LEU 135 HD23 -0.18 0.00 -0.20 -0.04 0.89 0.47 3dsqA1 TYR 136 H -0.84 0.70 -0.12 -0.55 8.29 7.49 3dsqA1 TYR 136 HA -0.98 -0.02 0.32 -0.75 4.56 3.13 3dsqA1 TYR 136 HB2 -1.63 0.10 0.17 -0.04 3.06 1.65 3dsqA1 TYR 136 HB3 -1.58 0.04 -0.08 -0.04 2.98 1.32 3dsqA1 TYR 136 HD2 -0.85 -0.01 -0.13 -0.04 7.15 6.13 3dsqA1 TYR 136 HE2 -0.23 -0.02 -0.14 -0.04 6.85 6.43 3dsqA1 THR 137 H -0.31 0.32 -0.43 -0.55 8.28 7.31 3dsqA1 THR 137 HA 0.17 0.09 0.44 -0.75 4.39 4.34 3dsqA1 THR 137 HB -0.04 0.10 0.15 -0.04 4.32 4.50 3dsqA1 THR 137 HG23 0.07 -0.02 -0.07 -0.04 1.22 1.16 3dsqA1 LEU 138 H -0.15 0.49 -0.04 -0.55 8.37 8.12 3dsqA1 LEU 138 HA -0.05 -0.01 0.36 -0.75 4.35 3.91 3dsqA1 LEU 138 HB2 -0.14 0.06 0.09 -0.04 1.64 1.61 3dsqA1 LEU 138 HB3 -0.06 -0.02 -0.01 -0.04 1.64 1.51 3dsqA1 LEU 138 HG -0.10 0.14 0.07 -0.04 1.64 1.70 3dsqA1 LEU 138 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.70 3dsqA1 LEU 138 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 3dsqA1 TRP 139 H 0.00 0.52 -0.48 -0.55 7.97 7.47 3dsqA1 TRP 139 HA -0.09 -0.02 0.36 -0.75 4.62 4.12 3dsqA1 TRP 139 HB2 -0.08 0.25 0.13 -0.04 3.23 3.48 3dsqA1 TRP 139 HB3 -0.08 -0.05 -0.08 -0.04 3.23 2.99 3dsqA1 TRP 139 HD1 -0.09 -0.02 -0.12 -0.04 7.22 6.95 3dsqA1 TRP 139 HE1 -0.08 -0.00 -0.18 -0.04 10.20 9.91 3dsqA1 TRP 139 HE3 -0.16 0.08 -0.06 -0.04 7.59 7.41 3dsqA1 TRP 139 HZ2 -0.23 -0.01 -0.19 -0.04 7.44 6.96 3dsqA1 TRP 139 HZ3 -1.52 -0.04 -0.14 -0.04 7.13 5.38 3dsqA1 TRP 139 HH2 -1.93 -0.06 -0.23 -0.04 7.19 4.93 3dsqA1 ARG 140 H 0.23 0.45 -0.06 -0.55 8.46 8.52 3dsqA1 ARG 140 HA 0.12 0.01 0.38 -0.75 4.34 4.09 3dsqA1 ARG 140 HB2 0.21 0.14 0.17 -0.04 1.90 2.37 3dsqA1 ARG 140 HB3 0.14 0.03 0.15 -0.04 1.80 2.08 3dsqA1 ARG 140 HG2 0.13 -0.04 -0.01 -0.04 1.67 1.70 3dsqA1 ARG 140 HG3 0.10 -0.06 -0.13 -0.04 1.67 1.55 3dsqA1 ARG 140 HD2 0.17 -0.10 0.12 -0.04 3.22 3.38 3dsqA1 ARG 140 HD3 0.18 0.21 0.12 -0.04 3.22 3.69 3dsqA1 GLU 141 H 0.04 0.44 -0.19 -0.55 8.60 8.35 3dsqA1 GLU 141 HA -0.01 0.05 0.46 -0.75 4.29 4.04 3dsqA1 GLU 141 HB2 -0.05 0.04 0.13 -0.04 2.09 2.16 3dsqA1 GLU 141 HB3 -0.08 -0.03 -0.01 -0.04 1.99 1.82 3dsqA1 GLU 141 HG2 0.02 -0.00 -0.00 -0.04 2.34 2.31 3dsqA1 GLU 141 HG3 -0.00 -0.03 -0.05 -0.04 2.34 2.21 3dsqA1 LEU 142 H -0.09 0.74 0.00 -0.55 8.37 8.48 3dsqA1 LEU 142 HA -0.47 -0.00 0.45 -0.75 4.35 3.56 3dsqA1 LEU 142 HB2 -0.13 0.12 0.15 -0.04 1.64 1.74 3dsqA1 LEU 142 HB3 -0.54 -0.06 0.03 -0.04 1.64 1.03 3dsqA1 LEU 142 HG -0.25 0.07 0.10 -0.04 1.64 1.52 3dsqA1 LEU 142 HD13 -0.22 -0.02 -0.08 -0.04 0.93 0.57 3dsqA1 LEU 142 HD23 -1.04 -0.02 -0.01 -0.04 0.89 -0.21 3dsqA1 GLU 143 H -0.03 0.66 -0.16 -0.55 8.60 8.52 3dsqA1 GLU 143 HA 0.01 0.09 0.38 -0.75 4.29 4.02 3dsqA1 GLU 143 HB2 -0.04 -0.12 0.09 -0.04 2.09 1.98 3dsqA1 GLU 143 HB3 -0.03 0.18 0.11 -0.04 1.99 2.20 3dsqA1 GLU 143 HG2 0.05 -0.09 0.01 -0.04 2.34 2.27 3dsqA1 GLU 143 HG3 0.07 0.23 -0.09 -0.04 2.34 2.51 3dsqA1 ARG 144 H -0.03 0.35 -0.55 -0.55 8.46 7.67 3dsqA1 ARG 144 HA 0.05 0.07 0.63 -0.75 4.34 4.33 3dsqA1 ARG 144 HB2 -0.01 0.21 0.14 -0.04 1.90 2.19 3dsqA1 ARG 144 HB3 0.02 -0.09 0.10 -0.04 1.80 1.78 3dsqA1 ARG 144 HG2 0.06 -0.07 0.03 -0.04 1.67 1.66 3dsqA1 ARG 144 HG3 0.06 0.13 0.03 -0.04 1.67 1.85 3dsqA1 ARG 144 HD2 0.02 -0.06 0.03 -0.04 3.22 3.17 3dsqA1 ARG 144 HD3 0.05 -0.07 0.02 -0.04 3.22 3.17 3dsqA1 LEU 145 H -0.10 0.41 -0.16 -0.55 8.37 7.97 3dsqA1 LEU 145 HA 0.05 0.15 0.98 -0.75 4.35 4.77 3dsqA1 LEU 145 HB2 -0.49 0.03 0.11 -0.04 1.64 1.25 3dsqA1 LEU 145 HB3 -0.00 -0.08 0.06 -0.04 1.64 1.58 3dsqA1 LEU 145 HG -0.14 0.14 -0.05 -0.04 1.64 1.55 3dsqA1 LEU 145 HD13 -0.19 -0.03 -0.03 -0.04 0.93 0.63 3dsqA1 LEU 145 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.74 3dsqA1 TRP 146 H 0.03 0.66 0.24 -0.55 7.97 8.35 3dsqA1 TRP 146 HA 0.01 0.14 0.97 -0.75 4.62 4.99 3dsqA1 TRP 146 HB2 0.00 -0.01 -0.04 -0.04 3.23 3.14 3dsqA1 TRP 146 HB3 -0.00 0.04 0.07 -0.04 3.23 3.30 3dsqA1 TRP 146 HD1 0.01 0.18 -0.45 -0.04 7.22 6.92 3dsqA1 TRP 146 HE1 0.01 -0.03 -0.04 -0.04 10.20 10.10 3dsqA1 TRP 146 HE3 0.01 0.01 -0.02 -0.04 7.59 7.55 3dsqA1 TRP 146 HZ2 0.00 -0.03 -0.01 -0.04 7.44 7.37 3dsqA1 TRP 146 HZ3 0.03 -0.00 -0.00 -0.04 7.13 7.11 3dsqA1 TRP 146 HH2 0.01 -0.02 -0.00 -0.04 7.19 7.14 3dsqA1 ASP 147 H 0.16 0.08 0.13 -0.55 8.40 8.22 3dsqA1 ASP 147 HA 0.09 0.10 0.62 -0.75 4.63 4.69 3dsqA1 ASP 147 HB2 0.04 -0.02 0.09 -0.04 2.71 2.79 3dsqA1 ASP 147 HB3 0.04 0.07 0.07 -0.04 2.70 2.84 3dsqA1 LYS 148 H 0.04 0.05 0.15 -0.55 8.42 8.11 3dsqA1 LYS 148 HA 0.02 0.05 0.37 -0.75 4.32 4.01 3dsqA1 LYS 148 HB2 0.00 -0.04 0.14 -0.04 1.87 1.93 3dsqA1 LYS 148 HB3 -0.03 0.02 0.17 -0.04 1.79 1.91 3dsqA1 LYS 148 HG2 -0.08 0.00 -0.03 -0.04 1.46 1.31 3dsqA1 LYS 148 HG3 -0.01 0.08 0.02 -0.04 1.46 1.51 3dsqA1 LYS 148 HD2 -0.11 -0.07 -0.02 -0.04 1.69 1.44 3dsqA1 LYS 148 HD3 -0.19 -0.04 -0.04 -0.04 1.68 1.37 3dsqA1 LYS 148 HE2 0.02 0.00 0.05 -0.04 2.99 3.02 3dsqA1 LYS 148 HE3 -0.02 -0.06 0.01 -0.04 2.99 2.88 3dsqA1 PRO 149 HA -0.04 0.22 0.58 -0.51 4.44 4.69 3dsqA1 PRO 149 HB2 -0.03 -0.02 -0.22 -0.04 2.28 1.97 3dsqA1 PRO 149 HB3 -0.02 -0.00 -0.21 -0.04 2.02 1.75 3dsqA1 PRO 149 HG2 -0.03 0.05 0.05 -0.04 2.03 2.06 3dsqA1 PRO 149 HG3 -0.01 -0.02 0.01 -0.04 2.03 1.96 3dsqA1 PRO 149 HD2 -0.01 0.12 0.34 -0.04 3.68 4.08 3dsqA1 PRO 149 HD3 -0.00 0.05 0.15 -0.04 3.65 3.80 3dsqA1 ILE 150 H -0.06 0.54 0.34 -0.55 8.25 8.52 3dsqA1 ILE 150 HA 0.13 0.23 0.87 -0.75 4.18 4.65 3dsqA1 ILE 150 HB -0.06 -0.11 0.16 -0.04 1.89 1.83 3dsqA1 ILE 150 HG12 0.32 0.09 -0.18 -0.04 1.49 1.68 3dsqA1 ILE 150 HG13 0.08 -0.04 -0.34 -0.04 1.21 0.87 3dsqA1 ILE 150 HG23 0.23 -0.01 -0.17 -0.04 0.93 0.94 3dsqA1 ILE 150 HD13 0.03 0.02 -0.25 -0.04 0.88 0.64 3dsqA1 ARG 151 H 0.08 0.29 0.17 -0.55 8.46 8.45 3dsqA1 ARG 151 HA 0.10 0.26 1.21 -0.75 4.34 5.16 3dsqA1 ARG 151 HB2 -0.29 0.19 0.20 -0.04 1.90 1.97 3dsqA1 ARG 151 HB3 -0.94 -0.04 -0.04 -0.04 1.80 0.74 3dsqA1 ARG 151 HG2 -0.27 -0.06 -0.10 -0.04 1.67 1.20 3dsqA1 ARG 151 HG3 -0.20 -0.00 -0.26 -0.04 1.67 1.17 3dsqA1 ARG 151 HD2 -0.50 0.12 -0.09 -0.04 3.22 2.71 3dsqA1 ARG 151 HD3 -1.86 -0.02 -0.18 -0.04 3.22 1.13 3dsqA1 ILE 152 H 0.38 0.39 0.27 -0.55 8.25 8.74 3dsqA1 ILE 152 HA 0.37 0.39 1.05 -0.75 4.18 5.23 3dsqA1 ILE 152 HB 0.13 0.03 0.09 -0.04 1.89 2.10 3dsqA1 ILE 152 HG12 0.41 -0.03 -0.07 -0.04 1.49 1.76 3dsqA1 ILE 152 HG13 0.15 -0.04 -0.29 -0.04 1.21 0.98 3dsqA1 ILE 152 HG23 0.25 -0.02 -0.26 -0.04 0.93 0.86 3dsqA1 ILE 152 HD13 0.02 0.00 -0.14 -0.04 0.88 0.72 3dsqA1 PHE 153 H 0.08 0.57 0.37 -0.55 8.34 8.81 3dsqA1 PHE 153 HA 0.05 0.20 0.76 -0.75 4.62 4.88 3dsqA1 PHE 153 HB2 -0.00 0.00 0.00 -0.04 3.15 3.11 3dsqA1 PHE 153 HB3 0.09 0.00 -0.17 -0.04 3.06 2.94 3dsqA1 PHE 153 HD2 0.10 -0.02 -0.42 -0.04 7.28 6.90 3dsqA1 PHE 153 HE2 0.08 0.10 -0.26 -0.04 7.38 7.26 3dsqA1 PHE 153 HZ -0.26 0.05 -0.02 -0.04 7.32 7.05 3dsqA1 GLU 154 H 0.12 0.45 0.33 -0.55 8.60 8.95 3dsqA1 GLU 154 HA -0.23 0.23 0.86 -0.75 4.29 4.40 3dsqA1 GLU 154 HB2 -0.12 0.02 -0.11 -0.04 2.09 1.84 3dsqA1 GLU 154 HB3 -0.08 -0.11 -0.00 -0.04 1.99 1.77 3dsqA1 GLU 154 HG2 -0.06 -0.07 -0.36 -0.04 2.34 1.81 3dsqA1 GLU 154 HG3 -0.10 0.21 0.18 -0.04 2.34 2.59 3dsqA1 ILE 155 H -0.05 0.35 0.22 -0.55 8.25 8.22 3dsqA1 ILE 155 HA 0.04 0.35 1.15 -0.75 4.18 4.96 3dsqA1 ILE 155 HB 0.03 0.00 0.18 -0.04 1.89 2.06 3dsqA1 ILE 155 HG12 0.09 -0.02 0.02 -0.04 1.49 1.54 3dsqA1 ILE 155 HG13 0.27 -0.07 -0.26 -0.04 1.21 1.11 3dsqA1 ILE 155 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 3dsqA1 ILE 155 HD13 0.08 0.00 -0.02 -0.04 0.88 0.90 3dsqA1 GLY 156 H -0.03 0.58 0.32 -0.55 8.43 8.76 3dsqA1 GLY 156 HA2 -0.06 0.08 0.56 -0.51 4.01 4.08 3dsqA1 GLY 156 HA3 -0.07 0.08 0.33 -0.51 4.01 3.84 3dsqA1 THR 157 H -0.10 0.13 0.18 -0.55 8.28 7.94 3dsqA1 THR 157 HA -0.30 0.23 0.67 -0.75 4.39 4.22 3dsqA1 THR 157 HB -0.14 -0.01 0.12 -0.04 4.32 4.25 3dsqA1 THR 157 HG23 -0.67 0.01 -0.05 -0.04 1.22 0.46 3dsqA1 CYS 158 H -0.81 0.66 0.48 -0.55 8.50 8.28 3dsqA1 CYS 158 HA -0.25 0.22 0.75 -0.75 4.58 4.55 3dsqA1 CYS 158 HB2 -1.08 -0.07 -0.09 -0.04 2.97 1.69 3dsqA1 CYS 158 HB3 -0.38 0.09 -0.29 -0.04 2.97 2.34 3dsqA1 TYR 159 H 0.04 0.83 0.38 -0.55 8.29 8.99 3dsqA1 TYR 159 HA -0.05 0.34 1.17 -0.75 4.56 5.26 3dsqA1 TYR 159 HB2 0.07 -0.04 0.01 -0.04 3.06 3.06 3dsqA1 TYR 159 HB3 0.18 0.02 0.08 -0.04 2.98 3.21 3dsqA1 TYR 159 HD2 -0.17 0.11 -0.06 -0.04 7.15 6.98 3dsqA1 TYR 159 HE2 -0.14 0.01 -0.08 -0.04 6.85 6.59 3dsqA1 ARG 160 H 0.50 0.45 0.31 -0.55 8.46 9.17 3dsqA1 ARG 160 HA 0.17 0.21 0.83 -0.75 4.34 4.80 3dsqA1 ARG 160 HB2 0.43 -0.03 0.01 -0.04 1.90 2.27 3dsqA1 ARG 160 HB3 0.24 0.12 0.11 -0.04 1.80 2.23 3dsqA1 ARG 160 HG2 0.18 -0.02 0.12 -0.04 1.67 1.91 3dsqA1 ARG 160 HG3 0.42 0.01 -0.35 -0.04 1.67 1.70 3dsqA1 ARG 160 HD2 0.06 -0.08 -0.04 -0.04 3.22 3.12 3dsqA1 ARG 160 HD3 0.11 0.10 0.08 -0.04 3.22 3.47 3dsqA1 LYS 161 H -0.12 0.91 0.35 -0.55 8.42 9.00 3dsqA1 LYS 161 HA -0.01 0.01 0.54 -0.75 4.32 4.11 3dsqA1 LYS 161 HB2 -0.18 0.06 0.10 -0.04 1.87 1.81 3dsqA1 LYS 161 HB3 -0.17 -0.05 0.02 -0.04 1.79 1.55 3dsqA1 LYS 161 HG2 -0.89 -0.09 -0.09 -0.04 1.46 0.35 3dsqA1 LYS 161 HG3 -1.00 -0.03 -0.35 -0.04 1.46 0.04 3dsqA1 LYS 161 HD2 -0.17 0.13 -0.31 -0.04 1.69 1.29 3dsqA1 LYS 161 HD3 -0.15 -0.06 -0.05 -0.04 1.68 1.38 3dsqA1 LYS 161 HE2 -0.15 -0.12 -0.04 -0.04 2.99 2.65 3dsqA1 LYS 161 HE3 -0.32 0.17 -0.08 -0.04 2.99 2.72 3dsqA1 GLU 162 H 0.00 0.18 0.06 -0.55 8.60 8.29 3dsqA1 GLU 162 HA -0.65 0.16 0.61 -0.75 4.29 3.66 3dsqA1 GLU 162 HB2 -0.06 -0.04 -0.07 -0.04 2.09 1.89 3dsqA1 GLU 162 HB3 -0.12 0.00 0.08 -0.04 1.99 1.91 3dsqA1 GLU 162 HG2 -0.15 0.14 -0.14 -0.04 2.34 2.15 3dsqA1 GLU 162 HG3 -0.10 -0.08 -0.46 -0.04 2.34 1.66 3dsqA1 SER 163 H -0.09 0.32 0.13 -0.55 8.46 8.27 3dsqA1 SER 163 HA 0.03 0.06 0.50 -0.75 4.49 4.33 3dsqA1 SER 163 HB2 -0.01 -0.08 0.14 -0.04 3.95 3.96 3dsqA1 SER 163 HB3 0.13 0.11 -0.22 -0.04 3.93 3.91 3dsqA1 GLN 164 H -0.01 0.09 0.14 -0.55 8.47 8.15 3dsqA1 GLN 164 HA 0.00 0.10 0.61 -0.75 4.36 4.32 3dsqA1 GLN 164 HB2 -0.01 -0.02 0.11 -0.04 2.15 2.19 3dsqA1 GLN 164 HB3 -0.01 0.00 0.04 -0.04 2.02 2.02 3dsqA1 GLN 164 HG2 0.00 0.03 0.01 -0.04 2.40 2.41 3dsqA1 GLN 164 HG3 0.01 -0.03 0.01 -0.04 2.39 2.34 3dsqA1 GLN 164 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.92 3dsqA1 GLN 164 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 3dsqA1 GLY 165 H 0.00 0.08 0.15 -0.55 8.43 8.12 3dsqA1 GLY 165 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 3dsqA1 GLY 165 HA3 0.00 0.19 0.81 -0.51 4.01 4.50 3dsqA1 ALA 166 H 0.02 0.08 0.17 -0.55 8.40 8.11 3dsqA1 ALA 166 HA 0.03 0.14 0.58 -0.75 4.34 4.33 3dsqA1 ALA 166 HB3 0.03 -0.00 0.10 -0.04 1.41 1.49 3dsqA1 GLN 167 H 0.03 -0.01 0.02 -0.55 8.47 7.97 3dsqA1 GLN 167 HA 0.08 0.15 0.68 -0.75 4.36 4.51 3dsqA1 GLN 167 HB2 0.02 0.02 0.01 -0.04 2.15 2.15 3dsqA1 GLN 167 HB3 0.04 -0.08 0.04 -0.04 2.02 1.98 3dsqA1 GLN 167 HG2 0.08 0.06 -0.03 -0.04 2.40 2.46 3dsqA1 GLN 167 HG3 0.03 -0.02 0.06 -0.04 2.39 2.42 3dsqA1 GLN 167 HE21 -0.01 0.17 -0.00 -0.04 6.97 7.09 3dsqA1 GLN 167 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 3dsqA1 HIS 168 H 0.10 0.17 0.12 -0.55 8.41 8.26 3dsqA1 HIS 168 HA -0.02 0.17 0.68 -0.75 4.63 4.71 3dsqA1 HIS 168 HB2 0.01 0.12 -0.32 -0.04 3.26 3.04 3dsqA1 HIS 168 HB3 0.03 -0.03 -0.07 -0.04 3.20 3.08 3dsqA1 HIS 168 HD2 0.08 -0.11 -0.32 -0.04 6.97 6.59 3dsqA1 HIS 168 HE1 0.07 0.02 -0.52 -0.04 7.75 7.28 3dsqA1 LEU 169 H -0.62 0.30 0.02 -0.55 8.37 7.52 3dsqA1 LEU 169 HA -0.14 0.14 0.89 -0.75 4.35 4.49 3dsqA1 LEU 169 HB2 -0.11 -0.02 -0.07 -0.04 1.64 1.40 3dsqA1 LEU 169 HB3 -0.01 0.14 -0.15 -0.04 1.64 1.58 3dsqA1 LEU 169 HG -0.08 -0.08 -0.33 -0.04 1.64 1.11 3dsqA1 LEU 169 HD13 -0.01 0.04 -0.05 -0.04 0.93 0.86 3dsqA1 LEU 169 HD23 -0.05 0.04 -0.03 -0.04 0.89 0.81 3dsqA1 ASN 170 H -0.01 0.13 0.13 -0.55 8.53 8.23 3dsqA1 ASN 170 HA 0.30 0.46 0.72 -0.75 4.76 5.49 3dsqA1 ASN 170 HB2 0.10 -0.06 0.10 -0.04 2.88 2.97 3dsqA1 ASN 170 HB3 0.24 -0.01 0.07 -0.04 2.79 3.05 3dsqA1 ASN 170 HD21 0.22 0.02 0.01 -0.04 7.03 7.24 3dsqA1 ASN 170 HD22 0.13 -0.04 0.02 -0.04 7.74 7.81 3dsqA1 GLU 171 H -0.00 0.03 -0.03 -0.55 8.60 8.06 3dsqA1 GLU 171 HA -0.46 0.36 0.98 -0.75 4.29 4.42 3dsqA1 GLU 171 HB2 -0.09 -0.05 0.15 -0.04 2.09 2.07 3dsqA1 GLU 171 HB3 -0.26 0.01 0.01 -0.04 1.99 1.70 3dsqA1 GLU 171 HG2 -0.03 0.12 -0.13 -0.04 2.34 2.26 3dsqA1 GLU 171 HG3 -0.01 -0.09 -0.16 -0.04 2.34 2.04 3dsqA1 PHE 172 H -0.75 0.71 0.31 -0.55 8.34 8.06 3dsqA1 PHE 172 HA -0.12 0.10 0.89 -0.75 4.62 4.73 3dsqA1 PHE 172 HB2 -0.08 -0.12 0.04 -0.04 3.15 2.95 3dsqA1 PHE 172 HB3 -0.12 0.03 -0.21 -0.04 3.06 2.71 3dsqA1 PHE 172 HD2 -0.09 -0.03 -0.39 -0.04 7.28 6.73 3dsqA1 PHE 172 HE2 -0.01 0.00 -0.22 -0.04 7.38 7.12 3dsqA1 PHE 172 HZ 0.00 0.21 -0.14 -0.04 7.32 7.36 3dsqA1 THR 173 H 0.09 0.05 0.19 -0.55 8.28 8.06 3dsqA1 THR 173 HA -0.11 0.33 0.96 -0.75 4.39 4.82 3dsqA1 THR 173 HB 0.01 -0.14 0.14 -0.04 4.32 4.29 3dsqA1 THR 173 HG23 -0.02 0.03 -0.19 -0.04 1.22 0.99 3dsqA1 MET 174 H -0.04 0.72 0.35 -0.55 8.47 8.95 3dsqA1 MET 174 HA 0.11 0.33 1.21 -0.75 4.52 5.41 3dsqA1 MET 174 HB2 0.01 0.03 0.05 -0.04 2.15 2.20 3dsqA1 MET 174 HB3 0.07 -0.01 -0.05 -0.04 2.03 2.00 3dsqA1 MET 174 HG2 0.23 -0.01 -0.24 -0.04 2.63 2.57 3dsqA1 MET 174 HG3 0.21 -0.03 -0.10 -0.04 2.56 2.60 3dsqA1 MET 174 HE3 0.07 0.01 -0.22 -0.04 2.10 1.93 3dsqA1 LEU 175 H 0.13 0.60 0.43 -0.55 8.37 8.98 3dsqA1 LEU 175 HA 0.08 0.29 1.04 -0.75 4.35 5.00 3dsqA1 LEU 175 HB2 -0.00 0.01 0.05 -0.04 1.64 1.66 3dsqA1 LEU 175 HB3 0.03 -0.04 0.20 -0.04 1.64 1.79 3dsqA1 LEU 175 HG -0.02 -0.05 -0.26 -0.04 1.64 1.27 3dsqA1 LEU 175 HD13 0.08 0.01 -0.13 -0.04 0.93 0.85 3dsqA1 LEU 175 HD23 -0.32 0.01 -0.10 -0.04 0.89 0.44 3dsqA1 ASN 176 H 0.10 0.61 0.26 -0.55 8.53 8.95 3dsqA1 ASN 176 HA 0.12 0.35 1.09 -0.75 4.76 5.56 3dsqA1 ASN 176 HB2 0.00 -0.09 -0.10 -0.04 2.88 2.66 3dsqA1 ASN 176 HB3 -0.02 -0.02 0.13 -0.04 2.79 2.83 3dsqA1 ASN 176 HD21 -0.16 0.01 -0.13 -0.04 7.03 6.71 3dsqA1 ASN 176 HD22 -0.09 -0.15 -0.07 -0.04 7.74 7.38 3dsqA1 LEU 177 H 0.14 0.50 0.29 -0.55 8.37 8.76 3dsqA1 LEU 177 HA 0.24 0.23 1.16 -0.75 4.35 5.23 3dsqA1 LEU 177 HB2 -0.07 0.10 -0.05 -0.04 1.64 1.57 3dsqA1 LEU 177 HB3 -0.16 -0.00 -0.03 -0.04 1.64 1.40 3dsqA1 LEU 177 HG -0.06 -0.02 -0.06 -0.04 1.64 1.46 3dsqA1 LEU 177 HD13 0.17 0.00 0.05 -0.04 0.93 1.12 3dsqA1 LEU 177 HD23 -0.35 0.02 -0.11 -0.04 0.89 0.41 3dsqA1 THR 178 H 0.38 0.73 0.40 -0.55 8.28 9.24 3dsqA1 THR 178 HA 0.36 0.26 1.13 -0.75 4.39 5.39 3dsqA1 THR 178 HB 0.74 0.02 0.05 -0.04 4.32 5.09 3dsqA1 THR 178 HG23 -0.04 -0.03 -0.29 -0.04 1.22 0.81 3dsqA1 GLU 179 H 0.36 0.49 0.35 -0.55 8.60 9.26 3dsqA1 GLU 179 HA 0.14 0.40 1.01 -0.75 4.29 5.09 3dsqA1 GLU 179 HB2 0.21 0.06 -0.10 -0.04 2.09 2.23 3dsqA1 GLU 179 HB3 0.16 -0.14 0.10 -0.04 1.99 2.07 3dsqA1 GLU 179 HG2 0.01 -0.11 -0.46 -0.04 2.34 1.75 3dsqA1 GLU 179 HG3 -0.00 0.12 -0.21 -0.04 2.34 2.20 3dsqA1 LEU 180 H -0.14 0.79 0.32 -0.55 8.37 8.79 3dsqA1 LEU 180 HA -0.43 0.09 0.95 -0.75 4.35 4.21 3dsqA1 LEU 180 HB2 -1.75 -0.01 0.04 -0.04 1.64 -0.12 3dsqA1 LEU 180 HB3 -0.50 -0.00 0.23 -0.04 1.64 1.32 3dsqA1 LEU 180 HG -0.40 0.03 -0.19 -0.04 1.64 1.03 3dsqA1 LEU 180 HD13 -0.89 -0.02 -0.07 -0.04 0.93 -0.09 3dsqA1 LEU 180 HD23 -0.41 0.00 -0.04 -0.04 0.89 0.40 3dsqA1 GLY 181 H -0.12 0.79 0.35 -0.55 8.43 8.90 3dsqA1 GLY 181 HA2 -0.08 0.01 0.34 -0.51 4.01 3.77 3dsqA1 GLY 181 HA3 -0.07 0.10 0.88 -0.51 4.01 4.41 3dsqA1 THR 182 H -0.03 0.09 -0.13 -0.55 8.28 7.67 3dsqA1 THR 182 HA 0.00 0.14 0.31 -0.75 4.39 4.09 3dsqA1 THR 182 HB -0.01 -0.07 -0.20 -0.04 4.32 4.00 3dsqA1 THR 182 HG23 0.01 0.03 -0.25 -0.04 1.22 0.96 3dsqA1 PRO 183 HA -0.01 0.09 0.48 -0.51 4.44 4.50 3dsqA1 PRO 183 HB2 0.00 -0.13 0.07 -0.04 2.28 2.19 3dsqA1 PRO 183 HB3 0.01 0.06 0.09 -0.04 2.02 2.13 3dsqA1 PRO 183 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 3dsqA1 PRO 183 HG3 0.01 0.15 0.08 -0.04 2.03 2.23 3dsqA1 PRO 183 HD2 0.01 0.02 0.14 -0.04 3.68 3.81 3dsqA1 PRO 183 HD3 0.01 0.25 0.20 -0.04 3.65 4.07 3dsqA1 LEU 184 H -0.01 0.21 0.21 -0.55 8.37 8.23 3dsqA1 LEU 184 HA -0.06 0.11 0.38 -0.75 4.35 4.03 3dsqA1 LEU 184 HB2 -0.01 -0.04 0.16 -0.04 1.64 1.72 3dsqA1 LEU 184 HB3 -0.02 0.02 0.04 -0.04 1.64 1.63 3dsqA1 LEU 184 HG -0.02 0.03 0.17 -0.04 1.64 1.79 3dsqA1 LEU 184 HD13 0.00 0.01 0.07 -0.04 0.93 0.96 3dsqA1 LEU 184 HD23 -0.05 0.01 0.14 -0.04 0.89 0.94 3dsqA1 GLU 185 H -0.00 0.09 -0.32 -0.55 8.60 7.81 3dsqA1 GLU 185 HA 0.01 0.13 0.54 -0.75 4.29 4.21 3dsqA1 GLU 185 HB2 0.02 0.03 0.14 -0.04 2.09 2.23 3dsqA1 GLU 185 HB3 0.01 -0.00 0.06 -0.04 1.99 2.02 3dsqA1 GLU 185 HG2 0.01 0.05 -0.28 -0.04 2.34 2.08 3dsqA1 GLU 185 HG3 0.01 0.03 -0.04 -0.04 2.34 2.31 3dsqA1 GLU 186 H -0.01 0.91 -0.29 -0.55 8.60 8.66 3dsqA1 GLU 186 HA 0.02 0.17 0.94 -0.75 4.29 4.66 3dsqA1 GLU 186 HB2 0.01 0.10 0.03 -0.04 2.09 2.19 3dsqA1 GLU 186 HB3 0.02 -0.03 0.11 -0.04 1.99 2.05 3dsqA1 GLU 186 HG2 0.02 0.05 -0.21 -0.04 2.34 2.16 3dsqA1 GLU 186 HG3 0.01 -0.09 -0.13 -0.04 2.34 2.09 3dsqA1 ARG 187 H -0.05 0.37 -0.17 -0.55 8.46 8.06 3dsqA1 ARG 187 HA -0.05 0.05 0.29 -0.75 4.34 3.87 3dsqA1 ARG 187 HB2 -0.23 0.04 0.15 -0.04 1.90 1.81 3dsqA1 ARG 187 HB3 -0.23 0.01 -0.00 -0.04 1.80 1.53 3dsqA1 ARG 187 HG2 -0.11 -0.06 -0.13 -0.04 1.67 1.33 3dsqA1 ARG 187 HG3 -0.09 0.07 -0.07 -0.04 1.67 1.54 3dsqA1 ARG 187 HD2 -0.25 0.00 0.09 -0.04 3.22 3.02 3dsqA1 ARG 187 HD3 -0.16 0.01 0.09 -0.04 3.22 3.12 3dsqA1 HIS 188 H -0.12 0.20 -0.11 -0.55 8.41 7.84 3dsqA1 HIS 188 HA -0.02 0.06 0.34 -0.75 4.63 4.26 3dsqA1 HIS 188 HB2 -0.02 0.02 0.03 -0.04 3.26 3.26 3dsqA1 HIS 188 HB3 -0.02 0.03 -0.05 -0.04 3.20 3.12 3dsqA1 HIS 188 HD2 -0.02 0.04 0.01 -0.04 6.97 6.96 3dsqA1 HIS 188 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 3dsqA1 GLN 189 H 0.06 0.14 -0.38 -0.55 8.47 7.75 3dsqA1 GLN 189 HA 0.01 0.05 0.42 -0.75 4.36 4.08 3dsqA1 GLN 189 HB2 0.02 -0.00 0.07 -0.04 2.15 2.20 3dsqA1 GLN 189 HB3 0.02 0.12 0.09 -0.04 2.02 2.21 3dsqA1 GLN 189 HG2 0.01 0.03 -0.02 -0.04 2.40 2.37 3dsqA1 GLN 189 HG3 -0.02 0.01 -0.21 -0.04 2.39 2.13 3dsqA1 GLN 189 HE21 -0.05 0.03 -0.01 -0.04 6.97 6.89 3dsqA1 GLN 189 HE22 -0.09 -0.06 0.02 -0.04 7.69 7.53 3dsqA1 ARG 190 H 0.00 0.63 -0.12 -0.55 8.46 8.42 3dsqA1 ARG 190 HA -0.03 0.03 0.40 -0.75 4.34 3.98 3dsqA1 ARG 190 HB2 0.03 0.09 0.04 -0.04 1.90 2.03 3dsqA1 ARG 190 HB3 0.03 0.08 0.08 -0.04 1.80 1.95 3dsqA1 ARG 190 HG2 0.11 -0.04 -0.08 -0.04 1.67 1.62 3dsqA1 ARG 190 HG3 0.14 -0.04 -0.12 -0.04 1.67 1.61 3dsqA1 ARG 190 HD2 0.26 0.04 -0.07 -0.04 3.22 3.41 3dsqA1 ARG 190 HD3 0.13 -0.03 0.01 -0.04 3.22 3.29 3dsqA1 LEU 191 H -0.00 0.56 -0.19 -0.55 8.37 8.18 3dsqA1 LEU 191 HA 0.02 0.01 0.35 -0.75 4.35 3.97 3dsqA1 LEU 191 HB2 0.03 0.15 0.12 -0.04 1.64 1.90 3dsqA1 LEU 191 HB3 0.02 -0.07 -0.09 -0.04 1.64 1.46 3dsqA1 LEU 191 HG -0.00 0.04 -0.01 -0.04 1.64 1.62 3dsqA1 LEU 191 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.69 3dsqA1 LEU 191 HD23 0.05 -0.00 -0.03 -0.04 0.89 0.87 3dsqA1 GLU 192 H -0.03 0.41 -0.29 -0.55 8.60 8.14 3dsqA1 GLU 192 HA -0.03 -0.00 0.42 -0.75 4.29 3.93 3dsqA1 GLU 192 HB2 -0.06 0.15 0.14 -0.04 2.09 2.27 3dsqA1 GLU 192 HB3 -0.03 -0.03 -0.00 -0.04 1.99 1.89 3dsqA1 GLU 192 HG2 0.02 -0.08 -0.02 -0.04 2.34 2.22 3dsqA1 GLU 192 HG3 0.02 0.27 0.06 -0.04 2.34 2.65 3dsqA1 ASP 193 H -0.23 0.57 -0.13 -0.55 8.40 8.06 3dsqA1 ASP 193 HA -0.71 0.01 0.37 -0.75 4.63 3.54 3dsqA1 ASP 193 HB2 -0.59 0.11 0.13 -0.04 2.71 2.32 3dsqA1 ASP 193 HB3 -1.66 -0.01 0.00 -0.04 2.70 0.99 3dsqA1 MET 194 H -0.30 0.51 -0.30 -0.55 8.47 7.83 3dsqA1 MET 194 HA 0.04 0.06 0.36 -0.75 4.52 4.22 3dsqA1 MET 194 HB2 0.03 0.06 0.06 -0.04 2.15 2.25 3dsqA1 MET 194 HB3 0.09 -0.06 -0.08 -0.04 2.03 1.94 3dsqA1 MET 194 HG2 0.34 -0.02 -0.10 -0.04 2.63 2.81 3dsqA1 MET 194 HG3 0.06 0.40 0.03 -0.04 2.56 3.01 3dsqA1 MET 194 HE3 0.42 -0.03 -0.37 -0.04 2.10 2.07 3dsqA1 ALA 195 H -0.07 0.51 -0.13 -0.55 8.40 8.16 3dsqA1 ALA 195 HA 0.14 -0.04 0.27 -0.75 4.34 3.96 3dsqA1 ALA 195 HB3 -0.10 0.02 0.02 -0.04 1.41 1.31 3dsqA1 ARG 196 H -0.18 0.58 -0.32 -0.55 8.46 7.99 3dsqA1 ARG 196 HA 0.08 0.02 0.40 -0.75 4.34 4.08 3dsqA1 ARG 196 HB2 -0.29 0.13 0.12 -0.04 1.90 1.83 3dsqA1 ARG 196 HB3 0.00 -0.03 -0.04 -0.04 1.80 1.69 3dsqA1 ARG 196 HG2 0.27 -0.02 -0.00 -0.04 1.67 1.88 3dsqA1 ARG 196 HG3 0.17 -0.01 -0.00 -0.04 1.67 1.79 3dsqA1 ARG 196 HD2 -0.09 0.02 -0.14 -0.04 3.22 2.96 3dsqA1 ARG 196 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.11 3dsqA1 TRP 197 H -0.25 0.58 -0.08 -0.55 7.97 7.66 3dsqA1 TRP 197 HA -0.05 -0.00 0.33 -0.75 4.62 4.15 3dsqA1 TRP 197 HB2 -0.14 0.04 0.10 -0.04 3.23 3.20 3dsqA1 TRP 197 HB3 -0.13 -0.03 -0.05 -0.04 3.23 2.98 3dsqA1 TRP 197 HD1 0.00 -0.05 -0.04 -0.04 7.22 7.08 3dsqA1 TRP 197 HE1 0.04 -0.05 -0.02 -0.04 10.20 10.13 3dsqA1 TRP 197 HE3 -0.05 -0.05 -0.12 -0.04 7.59 7.33 3dsqA1 TRP 197 HZ2 0.07 -0.03 -0.03 -0.04 7.44 7.41 3dsqA1 TRP 197 HZ3 0.43 -0.03 -0.13 -0.04 7.13 7.36 3dsqA1 TRP 197 HH2 0.13 -0.02 -0.06 -0.04 7.19 7.20 3dsqA1 VAL 198 H -0.04 0.61 -0.27 -0.55 8.24 7.99 3dsqA1 VAL 198 HA -0.22 0.07 0.45 -0.75 4.13 3.67 3dsqA1 VAL 198 HB -0.40 0.06 0.05 -0.04 2.12 1.78 3dsqA1 VAL 198 HG13 -1.16 -0.02 -0.23 -0.04 0.97 -0.49 3dsqA1 VAL 198 HG23 -0.41 0.01 -0.10 -0.04 0.95 0.41 3dsqA1 LEU 199 H -0.20 0.70 0.03 -0.55 8.37 8.36 3dsqA1 LEU 199 HA -0.13 -0.05 0.41 -0.75 4.35 3.83 3dsqA1 LEU 199 HB2 -0.38 0.08 0.08 -0.04 1.64 1.37 3dsqA1 LEU 199 HB3 -0.14 0.13 0.03 -0.04 1.64 1.62 3dsqA1 LEU 199 HG -0.23 0.10 0.07 -0.04 1.64 1.54 3dsqA1 LEU 199 HD13 -0.99 -0.03 -0.17 -0.04 0.93 -0.30 3dsqA1 LEU 199 HD23 -0.02 -0.03 -0.11 -0.04 0.89 0.68 3dsqA1 GLU 200 H 0.02 0.67 -0.19 -0.55 8.60 8.55 3dsqA1 GLU 200 HA 0.07 0.02 0.38 -0.75 4.29 4.01 3dsqA1 GLU 200 HB2 0.11 -0.03 0.07 -0.04 2.09 2.20 3dsqA1 GLU 200 HB3 0.09 0.11 0.08 -0.04 1.99 2.24 3dsqA1 GLU 200 HG2 0.04 0.02 -0.29 -0.04 2.34 2.08 3dsqA1 GLU 200 HG3 0.05 -0.06 -0.01 -0.04 2.34 2.28 3dsqA1 ALA 201 H -0.03 0.37 -0.32 -0.55 8.40 7.87 3dsqA1 ALA 201 HA -0.02 0.04 0.43 -0.75 4.34 4.03 3dsqA1 ALA 201 HB3 -0.08 0.03 0.06 -0.04 1.41 1.38 3dsqA1 ALA 202 H -0.06 0.22 -0.52 -0.55 8.40 7.49 3dsqA1 ALA 202 HA -0.05 0.08 0.63 -0.75 4.34 4.24 3dsqA1 ALA 202 HB3 -0.08 -0.02 0.02 -0.04 1.41 1.29 3dsqA1 GLY 203 H -0.00 0.35 -0.32 -0.55 8.43 7.91 3dsqA1 GLY 203 HA2 0.02 0.02 0.25 -0.51 4.01 3.78 3dsqA1 GLY 203 HA3 0.01 0.09 0.59 -0.51 4.01 4.18 3dsqA1 ILE 204 H 0.03 0.62 0.02 -0.55 8.25 8.38 3dsqA1 ILE 204 HA 0.07 0.11 0.92 -0.75 4.18 4.52 3dsqA1 ILE 204 HB 0.04 0.06 -0.11 -0.04 1.89 1.84 3dsqA1 ILE 204 HG12 0.23 -0.02 -0.41 -0.04 1.49 1.25 3dsqA1 ILE 204 HG13 0.14 -0.10 -0.05 -0.04 1.21 1.16 3dsqA1 ILE 204 HG23 -0.00 -0.03 -0.01 -0.04 0.93 0.84 3dsqA1 ILE 204 HD13 0.08 0.01 -0.08 -0.04 0.88 0.85 3dsqA1 ARG 205 H 0.10 0.09 0.10 -0.55 8.46 8.19 3dsqA1 ARG 205 HA 0.27 0.23 0.83 -0.75 4.34 4.92 3dsqA1 ARG 205 HB2 0.02 -0.02 -0.02 -0.04 1.90 1.85 3dsqA1 ARG 205 HB3 0.02 -0.01 0.04 -0.04 1.80 1.81 3dsqA1 ARG 205 HG2 0.08 0.07 -0.30 -0.04 1.67 1.48 3dsqA1 ARG 205 HG3 0.05 0.02 -0.19 -0.04 1.67 1.51 3dsqA1 ARG 205 HD2 0.03 0.03 -0.07 -0.04 3.22 3.17 3dsqA1 ARG 205 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 3dsqA1 GLU 206 H 0.09 0.04 0.08 -0.55 8.60 8.26 3dsqA1 GLU 206 HA -0.14 0.13 0.74 -0.75 4.29 4.26 3dsqA1 GLU 206 HB2 0.04 0.01 0.17 -0.04 2.09 2.26 3dsqA1 GLU 206 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.94 3dsqA1 GLU 206 HG2 -0.03 0.03 -0.01 -0.04 2.34 2.29 3dsqA1 GLU 206 HG3 -0.00 -0.06 0.01 -0.04 2.34 2.24 3dsqA1 PHE 207 H -0.36 0.29 0.21 -0.55 8.34 7.93 3dsqA1 PHE 207 HA -0.00 0.16 0.63 -0.75 4.62 4.66 3dsqA1 PHE 207 HB2 0.01 -0.03 0.03 -0.04 3.15 3.12 3dsqA1 PHE 207 HB3 0.02 0.15 -0.11 -0.04 3.06 3.08 3dsqA1 PHE 207 HD2 0.01 -0.05 -0.68 -0.04 7.28 6.52 3dsqA1 PHE 207 HE2 -0.01 0.02 -0.13 -0.04 7.38 7.23 3dsqA1 PHE 207 HZ -0.02 -0.04 -0.09 -0.04 7.32 7.14 3dsqA1 GLU 208 H 0.16 0.57 0.38 -0.55 8.60 9.16 3dsqA1 GLU 208 HA 0.04 0.18 0.91 -0.75 4.29 4.67 3dsqA1 GLU 208 HB2 0.01 0.04 0.06 -0.04 2.09 2.15 3dsqA1 GLU 208 HB3 0.01 0.00 -0.06 -0.04 1.99 1.89 3dsqA1 GLU 208 HG2 0.05 -0.03 0.04 -0.04 2.34 2.36 3dsqA1 GLU 208 HG3 0.03 0.00 -0.26 -0.04 2.34 2.07 3dsqA1 LEU 209 H 0.05 0.22 0.18 -0.55 8.37 8.27 3dsqA1 LEU 209 HA 0.04 0.25 1.04 -0.75 4.35 4.93 3dsqA1 LEU 209 HB2 0.03 -0.01 0.10 -0.04 1.64 1.73 3dsqA1 LEU 209 HB3 0.03 -0.02 -0.07 -0.04 1.64 1.53 3dsqA1 LEU 209 HG 0.13 0.02 -0.11 -0.04 1.64 1.63 3dsqA1 LEU 209 HD13 0.04 0.00 -0.12 -0.04 0.93 0.81 3dsqA1 LEU 209 HD23 0.09 0.03 -0.31 -0.04 0.89 0.66 3dsqA1 VAL 210 H 0.01 0.82 0.33 -0.55 8.24 8.84 3dsqA1 VAL 210 HA -0.00 0.17 1.01 -0.75 4.13 4.56 3dsqA1 VAL 210 HB -0.00 -0.03 0.18 -0.04 2.12 2.22 3dsqA1 VAL 210 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 3dsqA1 VAL 210 HG23 0.00 0.01 -0.15 -0.04 0.95 0.77 3dsqA1 THR 211 H -0.01 0.20 0.14 -0.55 8.28 8.06 3dsqA1 THR 211 HA 0.03 0.20 0.80 -0.75 4.39 4.67 3dsqA1 THR 211 HB 0.03 -0.02 -0.01 -0.04 4.32 4.28 3dsqA1 THR 211 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 3dsqA1 GLU 212 H 0.04 0.34 0.21 -0.55 8.60 8.64 3dsqA1 GLU 212 HA 0.01 0.25 0.91 -0.75 4.29 4.70 3dsqA1 GLU 212 HB2 0.00 0.06 -0.08 -0.04 2.09 2.03 3dsqA1 GLU 212 HB3 0.02 -0.08 0.09 -0.04 1.99 1.99 3dsqA1 GLU 212 HG2 -0.00 -0.11 0.02 -0.04 2.34 2.21 3dsqA1 GLU 212 HG3 -0.01 0.06 0.07 -0.04 2.34 2.42 3dsqA1 SER 213 H 0.06 0.10 0.20 -0.55 8.46 8.27 3dsqA1 SER 213 HA 0.06 -0.08 0.43 -0.75 4.49 4.15 3dsqA1 SER 213 HB2 0.03 0.20 -0.17 -0.04 3.95 3.97 3dsqA1 SER 213 HB3 0.05 -0.03 0.14 -0.04 3.93 4.05 3dsqA1 SER 214 H 0.03 -0.05 -1.13 -0.55 8.46 6.76 3dsqA1 SER 214 HA 0.03 0.02 0.45 -0.75 4.49 4.24 3dsqA1 SER 214 HB2 0.00 0.05 0.11 -0.04 3.95 4.08 3dsqA1 SER 214 HB3 0.01 -0.05 0.17 -0.04 3.93 4.02 3dsqA1 VAL 215 H 0.04 0.44 0.40 -0.55 8.24 8.57 3dsqA1 VAL 215 HA 0.10 -0.22 0.27 -0.75 4.13 3.52 3dsqA1 VAL 215 HB 0.03 -0.25 0.24 -0.04 2.12 2.10 3dsqA1 VAL 215 HG13 0.04 0.07 0.07 -0.04 0.97 1.11 3dsqA1 VAL 215 HG23 0.02 0.04 0.02 -0.04 0.95 0.99 3dsqA1 VAL 216 H 0.00 0.16 0.16 -0.55 8.24 8.01 3dsqA1 VAL 216 HA -0.11 0.01 0.35 -0.75 4.13 3.62 3dsqA1 VAL 216 HB 0.03 0.32 0.21 -0.04 2.12 2.64 3dsqA1 VAL 216 HG13 -0.05 -0.01 0.11 -0.04 0.97 0.99 3dsqA1 VAL 216 HG23 -0.01 -0.04 -0.23 -0.04 0.95 0.63 3dsqA1 TYR 217 H 0.14 -0.56 -0.72 -0.55 8.29 6.60 3dsqA1 TYR 217 HA 0.17 0.07 0.54 -0.75 4.56 4.59 3dsqA1 TYR 217 HB2 0.04 0.08 -0.25 -0.04 3.06 2.90 3dsqA1 TYR 217 HB3 0.09 0.22 -0.04 -0.04 2.98 3.21 3dsqA1 TYR 217 HD2 0.13 0.02 -0.05 -0.04 7.15 7.20 3dsqA1 TYR 217 HE2 0.12 -0.02 0.01 -0.04 6.85 6.92 3dsqA1 GLY 218 H 0.19 -0.28 0.04 -0.55 8.43 7.84 3dsqA1 GLY 218 HA2 0.13 0.01 0.34 -0.51 4.01 3.98 3dsqA1 GLY 218 HA3 0.27 0.27 0.89 -0.51 4.01 4.93 3dsqA1 ASP 219 H 0.07 0.27 0.10 -0.55 8.40 8.30 3dsqA1 ASP 219 HA 0.07 -0.03 0.75 -0.75 4.63 4.67 3dsqA1 ASP 219 HB2 -0.04 0.04 0.26 -0.04 2.71 2.93 3dsqA1 ASP 219 HB3 0.05 0.02 0.16 -0.04 2.70 2.88 3dsqA1 THR 220 H 0.09 0.21 -0.06 -0.55 8.28 7.98 3dsqA1 THR 220 HA 0.07 0.22 0.69 -0.75 4.39 4.61 3dsqA1 THR 220 HB 0.06 0.08 0.19 -0.04 4.32 4.62 3dsqA1 THR 220 HG23 0.19 0.01 -0.09 -0.04 1.22 1.29 3dsqA1 VAL 221 H 0.03 0.58 0.41 -0.55 8.24 8.71 3dsqA1 VAL 221 HA 0.02 0.24 0.79 -0.75 4.13 4.43 3dsqA1 VAL 221 HB 0.01 -0.07 -0.07 -0.04 2.12 1.95 3dsqA1 VAL 221 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 3dsqA1 VAL 221 HG23 0.06 0.00 -0.33 -0.04 0.95 0.65 3dsqA1 ASP 222 H -0.00 0.39 0.24 -0.55 8.40 8.48 3dsqA1 ASP 222 HA -0.06 0.21 1.06 -0.75 4.63 5.09 3dsqA1 ASP 222 HB2 -0.01 -0.02 0.14 -0.04 2.71 2.78 3dsqA1 ASP 222 HB3 -0.03 0.06 0.05 -0.04 2.70 2.73 3dsqA1 VAL 223 H -0.11 0.47 0.24 -0.55 8.24 8.30 3dsqA1 VAL 223 HA 0.01 0.26 0.92 -0.75 4.13 4.56 3dsqA1 VAL 223 HB -0.17 -0.17 0.17 -0.04 2.12 1.91 3dsqA1 VAL 223 HG13 -0.08 0.04 -0.14 -0.04 0.97 0.74 3dsqA1 VAL 223 HG23 -0.13 -0.00 -0.12 -0.04 0.95 0.66 3dsqA1 MET 224 H 0.07 0.86 0.46 -0.55 8.47 9.31 3dsqA1 MET 224 HA 0.02 0.30 1.17 -0.75 4.52 5.25 3dsqA1 MET 224 HB2 0.03 -0.12 -0.00 -0.04 2.15 2.02 3dsqA1 MET 224 HB3 0.02 0.17 -0.08 -0.04 2.03 2.10 3dsqA1 MET 224 HG2 0.01 0.04 -0.27 -0.04 2.63 2.36 3dsqA1 MET 224 HG3 0.01 -0.00 -0.14 -0.04 2.56 2.38 3dsqA1 MET 224 HE3 -0.00 0.00 -0.35 -0.04 2.10 1.71 3dsqA1 LYS 225 H 0.03 0.73 0.02 -0.55 8.42 8.65 3dsqA1 LYS 225 HA 0.08 0.13 0.64 -0.75 4.32 4.42 3dsqA1 LYS 225 HB2 0.09 0.08 -0.04 -0.04 1.87 1.96 3dsqA1 LYS 225 HB3 0.04 -0.03 0.09 -0.04 1.79 1.85 3dsqA1 LYS 225 HG2 0.04 0.02 0.00 -0.04 1.46 1.49 3dsqA1 LYS 225 HG3 0.03 -0.08 0.03 -0.04 1.46 1.40 3dsqA1 LYS 225 HD2 0.05 -0.13 -0.05 -0.04 1.69 1.52 3dsqA1 LYS 225 HD3 0.11 0.60 0.15 -0.04 1.68 2.49 3dsqA1 LYS 225 HE2 0.05 -0.13 0.07 -0.04 2.99 2.94 3dsqA1 LYS 225 HE3 0.06 0.02 0.03 -0.04 2.99 3.05 3dsqA1 GLY 226 H 0.03 0.16 -0.08 -0.55 8.43 7.99 3dsqA1 GLY 226 HA2 0.01 0.06 0.29 -0.51 4.01 3.86 3dsqA1 GLY 226 HA3 0.01 0.13 0.68 -0.51 4.01 4.32 3dsqA1 ASP 227 H 0.01 0.20 0.17 -0.55 8.40 8.23 3dsqA1 ASP 227 HA 0.00 0.13 0.52 -0.75 4.63 4.53 3dsqA1 ASP 227 HB2 0.00 -0.01 0.08 -0.04 2.71 2.74 3dsqA1 ASP 227 HB3 0.00 0.03 0.06 -0.04 2.70 2.75 3dsqA1 LEU 228 H 0.01 0.17 -0.64 -0.55 8.37 7.36 3dsqA1 LEU 228 HA -0.00 0.14 0.83 -0.75 4.35 4.56 3dsqA1 LEU 228 HB2 0.01 0.10 0.04 -0.04 1.64 1.75 3dsqA1 LEU 228 HB3 0.00 0.05 -0.03 -0.04 1.64 1.63 3dsqA1 LEU 228 HG 0.01 -0.11 0.02 -0.04 1.64 1.52 3dsqA1 LEU 228 HD13 0.01 0.03 0.02 -0.04 0.93 0.94 3dsqA1 LEU 228 HD23 -0.00 0.01 -0.14 -0.04 0.89 0.72 3dsqA1 GLU 229 H -0.01 0.13 0.14 -0.55 8.60 8.32 3dsqA1 GLU 229 HA -0.02 0.21 0.74 -0.75 4.29 4.46 3dsqA1 GLU 229 HB2 -0.03 -0.04 0.12 -0.04 2.09 2.10 3dsqA1 GLU 229 HB3 -0.05 0.01 -0.03 -0.04 1.99 1.88 3dsqA1 GLU 229 HG2 -0.03 0.03 -0.05 -0.04 2.34 2.26 3dsqA1 GLU 229 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.27 3dsqA1 LEU 230 H -0.04 0.87 0.42 -0.55 8.37 9.07 3dsqA1 LEU 230 HA 0.00 0.14 0.79 -0.75 4.35 4.53 3dsqA1 LEU 230 HB2 -0.03 0.01 -0.06 -0.04 1.64 1.52 3dsqA1 LEU 230 HB3 0.06 -0.04 -0.08 -0.04 1.64 1.55 3dsqA1 LEU 230 HG 0.04 0.00 -0.08 -0.04 1.64 1.56 3dsqA1 LEU 230 HD13 0.03 0.00 -0.39 -0.04 0.93 0.52 3dsqA1 LEU 230 HD23 0.03 0.02 -0.19 -0.04 0.89 0.70 3dsqA1 ALA 231 H -0.16 0.28 0.35 -0.55 8.40 8.33 3dsqA1 ALA 231 HA -0.33 0.17 0.72 -0.75 4.34 4.15 3dsqA1 ALA 231 HB3 -1.23 0.01 -0.10 -0.04 1.41 0.05 3dsqA1 SER 232 H -0.27 0.58 0.41 -0.55 8.46 8.63 3dsqA1 SER 232 HA -0.09 0.23 1.09 -0.75 4.49 4.97 3dsqA1 SER 232 HB2 -0.06 0.00 -0.01 -0.04 3.95 3.85 3dsqA1 SER 232 HB3 -0.06 -0.04 0.16 -0.04 3.93 3.95 3dsqA1 GLY 233 H -0.03 0.70 0.42 -0.55 8.43 8.98 3dsqA1 GLY 233 HA2 0.02 0.12 1.07 -0.51 4.01 4.71 3dsqA1 GLY 233 HA3 -0.00 0.05 0.48 -0.51 4.01 4.03 3dsqA1 ALA 234 H 0.14 0.62 0.42 -0.55 8.40 9.03 3dsqA1 ALA 234 HA 0.03 0.18 0.75 -0.75 4.34 4.55 3dsqA1 ALA 234 HB3 0.18 -0.01 -0.05 -0.04 1.41 1.49 3dsqA1 MET 235 H -0.25 0.26 0.22 -0.55 8.47 8.15 3dsqA1 MET 235 HA -1.03 0.12 0.72 -0.75 4.52 3.58 3dsqA1 MET 235 HB2 -0.41 0.17 0.26 -0.04 2.15 2.12 3dsqA1 MET 235 HB3 -0.26 -0.00 -0.05 -0.04 2.03 1.67 3dsqA1 MET 235 HG2 -0.18 0.15 0.07 -0.04 2.63 2.62 3dsqA1 MET 235 HG3 -0.27 -0.02 -0.10 -0.04 2.56 2.13 3dsqA1 MET 235 HE3 -0.41 -0.03 -0.10 -0.04 2.10 1.52 3dsqA1 GLY 236 H -1.62 0.46 0.33 -0.55 8.43 7.06 3dsqA1 GLY 236 HA2 -0.39 0.28 0.32 -0.51 4.01 3.70 3dsqA1 GLY 236 HA3 -1.09 0.01 0.24 -0.51 4.01 2.66 3dsqA1 PRO 237 HA 0.14 0.07 0.35 -0.51 4.44 4.49 3dsqA1 PRO 237 HB2 0.03 -0.01 0.04 -0.04 2.28 2.30 3dsqA1 PRO 237 HB3 0.10 0.07 0.01 -0.04 2.02 2.16 3dsqA1 PRO 237 HG2 0.03 0.04 0.06 -0.04 2.03 2.12 3dsqA1 PRO 237 HG3 0.06 0.13 -0.08 -0.04 2.03 2.09 3dsqA1 PRO 237 HD2 -0.06 0.06 0.28 -0.04 3.68 3.92 3dsqA1 PRO 237 HD3 -0.07 0.09 0.30 -0.04 3.65 3.93 3dsqA1 HIS 238 H 0.34 0.29 0.22 -0.55 8.41 8.71 3dsqA1 HIS 238 HA 0.13 0.18 0.82 -0.75 4.63 5.01 3dsqA1 HIS 238 HB2 0.15 0.20 -0.11 -0.04 3.26 3.46 3dsqA1 HIS 238 HB3 0.47 -0.08 0.04 -0.04 3.20 3.59 3dsqA1 HIS 238 HD2 0.07 0.05 0.07 -0.04 6.97 7.11 3dsqA1 HIS 238 HE1 -1.20 0.11 -0.05 -0.04 7.75 6.56 3dsqA1 PHE 239 H -0.17 0.21 0.10 -0.55 8.34 7.92 3dsqA1 PHE 239 HA 0.07 0.12 0.39 -0.75 4.62 4.45 3dsqA1 PHE 239 HB2 0.01 0.07 0.11 -0.04 3.15 3.30 3dsqA1 PHE 239 HB3 -0.06 -0.00 0.08 -0.04 3.06 3.04 3dsqA1 PHE 239 HD2 -0.20 -0.02 -0.07 -0.04 7.28 6.95 3dsqA1 PHE 239 HE2 -0.15 -0.02 -0.14 -0.04 7.38 7.03 3dsqA1 PHE 239 HZ -0.26 0.06 -0.01 -0.04 7.32 7.07 3dsqA1 LEU 240 H 0.47 -0.01 -0.44 -0.55 8.37 7.86 3dsqA1 LEU 240 HA 0.13 0.23 0.67 -0.75 4.35 4.62 3dsqA1 LEU 240 HB2 0.16 -0.09 -0.03 -0.04 1.64 1.63 3dsqA1 LEU 240 HB3 0.21 0.12 -0.01 -0.04 1.64 1.92 3dsqA1 LEU 240 HG -0.33 -0.12 -0.10 -0.04 1.64 1.04 3dsqA1 LEU 240 HD13 0.02 0.03 -0.07 -0.04 0.93 0.87 3dsqA1 LEU 240 HD23 0.12 0.11 -0.22 -0.04 0.89 0.85 3dsqA1 ASP 241 H 0.37 0.23 -0.16 -0.55 8.40 8.29 3dsqA1 ASP 241 HA 0.19 0.03 0.28 -0.75 4.63 4.38 3dsqA1 ASP 241 HB2 0.31 0.09 0.11 -0.04 2.71 3.17 3dsqA1 ASP 241 HB3 0.33 0.17 0.06 -0.04 2.70 3.22 3dsqA1 GLU 242 H 0.17 0.16 -0.45 -0.55 8.60 7.94 3dsqA1 GLU 242 HA 0.12 0.07 0.37 -0.75 4.29 4.09 3dsqA1 GLU 242 HB2 0.12 -0.01 0.08 -0.04 2.09 2.24 3dsqA1 GLU 242 HB3 0.09 0.06 0.10 -0.04 1.99 2.20 3dsqA1 GLU 242 HG2 0.06 0.00 -0.01 -0.04 2.34 2.35 3dsqA1 GLU 242 HG3 0.03 0.02 -0.22 -0.04 2.34 2.14 3dsqA1 LYS 243 H 0.01 0.25 -0.08 -0.55 8.42 8.05 3dsqA1 LYS 243 HA -0.14 0.03 0.41 -0.75 4.32 3.86 3dsqA1 LYS 243 HB2 -0.36 0.14 0.10 -0.04 1.87 1.71 3dsqA1 LYS 243 HB3 -0.39 -0.05 0.09 -0.04 1.79 1.40 3dsqA1 LYS 243 HG2 -0.07 -0.04 0.08 -0.04 1.46 1.39 3dsqA1 LYS 243 HG3 -0.00 -0.03 0.15 -0.04 1.46 1.53 3dsqA1 LYS 243 HD2 -0.01 0.16 0.13 -0.04 1.69 1.92 3dsqA1 LYS 243 HD3 -0.09 -0.07 0.07 -0.04 1.68 1.54 3dsqA1 LYS 243 HE2 0.03 -0.06 0.06 -0.04 2.99 2.97 3dsqA1 LYS 243 HE3 0.10 -0.02 0.08 -0.04 2.99 3.11 3dsqA1 TRP 244 H 0.02 0.23 -0.45 -0.55 7.97 7.22 3dsqA1 TRP 244 HA -0.12 0.13 0.68 -0.75 4.62 4.56 3dsqA1 TRP 244 HB2 -0.56 -0.02 0.00 -0.04 3.23 2.60 3dsqA1 TRP 244 HB3 -0.29 0.00 0.06 -0.04 3.23 2.96 3dsqA1 TRP 244 HD1 -0.70 0.15 -0.15 -0.04 7.22 6.47 3dsqA1 TRP 244 HE1 -0.17 0.17 -0.21 -0.04 10.20 9.95 3dsqA1 TRP 244 HE3 -0.08 0.06 -0.12 -0.04 7.59 7.41 3dsqA1 TRP 244 HZ2 -0.01 0.12 -0.09 -0.04 7.44 7.42 3dsqA1 TRP 244 HZ3 -0.03 -0.04 -0.04 -0.04 7.13 6.98 3dsqA1 TRP 244 HH2 -0.02 -0.14 -0.03 -0.04 7.19 6.96 3dsqA1 GLU 245 H 0.07 0.45 -0.40 -0.55 8.60 8.18 3dsqA1 GLU 245 HA 0.14 0.03 0.30 -0.75 4.29 4.01 3dsqA1 GLU 245 HB2 0.14 0.12 -0.05 -0.04 2.09 2.27 3dsqA1 GLU 245 HB3 0.15 -0.07 0.16 -0.04 1.99 2.19 3dsqA1 GLU 245 HG2 0.04 0.02 0.01 -0.04 2.34 2.37 3dsqA1 GLU 245 HG3 0.02 0.05 -0.24 -0.04 2.34 2.13 3dsqA1 ILE 246 H 0.21 0.58 -0.10 -0.55 8.25 8.39 3dsqA1 ILE 246 HA 0.09 0.15 0.82 -0.75 4.18 4.48 3dsqA1 ILE 246 HB 0.30 -0.11 0.08 -0.04 1.89 2.11 3dsqA1 ILE 246 HG12 0.30 0.16 -0.26 -0.04 1.49 1.65 3dsqA1 ILE 246 HG13 0.60 -0.10 -0.06 -0.04 1.21 1.62 3dsqA1 ILE 246 HG23 0.09 -0.02 -0.13 -0.04 0.93 0.84 3dsqA1 ILE 246 HD13 0.23 0.04 -0.05 -0.04 0.88 1.06 3dsqA1 PHE 247 H -0.53 0.15 0.12 -0.55 8.34 7.52 3dsqA1 PHE 247 HA 0.11 0.20 0.91 -0.75 4.62 5.08 3dsqA1 PHE 247 HB2 0.06 -0.01 0.08 -0.04 3.15 3.24 3dsqA1 PHE 247 HB3 0.07 0.03 -0.10 -0.04 3.06 3.02 3dsqA1 PHE 247 HD2 0.05 0.02 -0.14 -0.04 7.28 7.17 3dsqA1 PHE 247 HE2 0.04 0.05 -0.00 -0.04 7.38 7.42 3dsqA1 PHE 247 HZ 0.03 0.06 -0.01 -0.04 7.32 7.36 3dsqA1 ASP 248 H -0.32 -0.01 0.03 -0.55 8.40 7.56 3dsqA1 ASP 248 HA -0.00 0.26 0.90 -0.75 4.63 5.04 3dsqA1 ASP 248 HB2 -0.29 -0.06 0.03 -0.04 2.71 2.36 3dsqA1 ASP 248 HB3 -0.13 0.08 0.15 -0.04 2.70 2.76 3dsqA1 PRO 249 HA -0.09 0.06 0.24 -0.51 4.44 4.14 3dsqA1 PRO 249 HB2 -0.05 0.31 0.02 -0.04 2.28 2.52 3dsqA1 PRO 249 HB3 -0.08 0.07 0.15 -0.04 2.02 2.11 3dsqA1 PRO 249 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.07 3dsqA1 PRO 249 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 3dsqA1 PRO 249 HD2 -0.03 0.07 0.18 -0.04 3.68 3.86 3dsqA1 PRO 249 HD3 0.00 0.15 0.25 -0.04 3.65 4.01 3dsqA1 TRP 250 H -0.45 0.27 0.27 -0.55 7.97 7.51 3dsqA1 TRP 250 HA -0.15 0.15 0.84 -0.75 4.62 4.70 3dsqA1 TRP 250 HB2 -0.29 0.08 0.08 -0.04 3.23 3.06 3dsqA1 TRP 250 HB3 -0.57 0.02 -0.11 -0.04 3.23 2.53 3dsqA1 TRP 250 HD1 -0.07 0.28 -0.17 -0.04 7.22 7.21 3dsqA1 TRP 250 HE1 0.26 -0.06 -0.07 -0.04 10.20 10.29 3dsqA1 TRP 250 HE3 0.21 0.07 -0.65 -0.04 7.59 7.18 3dsqA1 TRP 250 HZ2 0.03 -0.05 -0.22 -0.04 7.44 7.16 3dsqA1 TRP 250 HZ3 0.04 0.00 -0.35 -0.04 7.13 6.78 3dsqA1 TRP 250 HH2 -0.12 0.01 -0.24 -0.04 7.19 6.79 3dsqA1 VAL 251 H 0.40 0.54 0.39 -0.55 8.24 9.02 3dsqA1 VAL 251 HA 0.10 0.23 1.05 -0.75 4.13 4.76 3dsqA1 VAL 251 HB 0.16 -0.02 0.09 -0.04 2.12 2.31 3dsqA1 VAL 251 HG13 0.13 0.01 -0.22 -0.04 0.97 0.85 3dsqA1 VAL 251 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.80 3dsqA1 GLY 252 H 0.31 0.65 0.36 -0.55 8.43 9.21 3dsqA1 GLY 252 HA2 0.29 0.35 0.97 -0.51 4.01 5.11 3dsqA1 GLY 252 HA3 0.35 -0.06 0.27 -0.51 4.01 4.06 3dsqA1 LEU 253 H 0.15 0.58 0.31 -0.55 8.37 8.86 3dsqA1 LEU 253 HA -0.00 0.12 0.94 -0.75 4.35 4.66 3dsqA1 LEU 253 HB2 0.07 0.01 -0.19 -0.04 1.64 1.50 3dsqA1 LEU 253 HB3 0.19 0.01 0.06 -0.04 1.64 1.87 3dsqA1 LEU 253 HG -0.42 0.01 -0.25 -0.04 1.64 0.95 3dsqA1 LEU 253 HD13 -0.22 0.00 -0.25 -0.04 0.93 0.43 3dsqA1 LEU 253 HD23 0.10 0.01 -0.13 -0.04 0.89 0.83 3dsqA1 GLY 254 H -0.14 0.71 0.38 -0.55 8.43 8.83 3dsqA1 GLY 254 HA2 0.12 0.37 1.30 -0.51 4.01 5.29 3dsqA1 GLY 254 HA3 -0.01 -0.05 0.41 -0.51 4.01 3.84 3dsqA1 PHE 255 H 0.32 0.69 0.46 -0.55 8.34 9.27 3dsqA1 PHE 255 HA -0.02 0.24 1.17 -0.75 4.62 5.25 3dsqA1 PHE 255 HB2 -0.03 -0.08 0.10 -0.04 3.15 3.10 3dsqA1 PHE 255 HB3 -0.04 0.09 -0.01 -0.04 3.06 3.06 3dsqA1 PHE 255 HD2 -0.06 0.11 -0.11 -0.04 7.28 7.18 3dsqA1 PHE 255 HE2 -0.12 0.02 -0.20 -0.04 7.38 7.04 3dsqA1 PHE 255 HZ -0.12 -0.02 -0.18 -0.04 7.32 6.96 3dsqA1 GLY 256 H 0.06 0.31 0.18 -0.55 8.43 8.43 3dsqA1 GLY 256 HA2 0.11 0.24 0.87 -0.51 4.01 4.73 3dsqA1 GLY 256 HA3 0.02 -0.00 0.38 -0.51 4.01 3.90 3dsqA1 LEU 257 H 0.07 0.78 0.33 -0.55 8.37 9.01 3dsqA1 LEU 257 HA 0.03 0.11 0.37 -0.75 4.35 4.11 3dsqA1 LEU 257 HB2 0.02 -0.06 0.09 -0.04 1.64 1.65 3dsqA1 LEU 257 HB3 -0.00 0.04 0.01 -0.04 1.64 1.64 3dsqA1 LEU 257 HG 0.04 0.10 -0.10 -0.04 1.64 1.64 3dsqA1 LEU 257 HD13 -0.01 0.00 -0.14 -0.04 0.93 0.75 3dsqA1 LEU 257 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 3dsqA1 GLU 258 H 0.03 0.09 0.00 -0.55 8.60 8.18 3dsqA1 GLU 258 HA -0.01 0.14 0.50 -0.75 4.29 4.17 3dsqA1 GLU 258 HB2 -0.02 0.14 -0.03 -0.04 2.09 2.14 3dsqA1 GLU 258 HB3 -0.01 0.07 -0.04 -0.04 1.99 1.97 3dsqA1 GLU 258 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 3dsqA1 GLU 258 HG3 0.00 0.10 0.02 -0.04 2.34 2.42 3dsqA1 ARG 259 H 0.00 0.10 -0.30 -0.55 8.46 7.71 3dsqA1 ARG 259 HA -0.02 0.04 0.43 -0.75 4.34 4.04 3dsqA1 ARG 259 HB2 -0.04 -0.06 0.06 -0.04 1.90 1.82 3dsqA1 ARG 259 HB3 -0.01 0.13 0.13 -0.04 1.80 2.01 3dsqA1 ARG 259 HG2 -0.01 0.12 -0.20 -0.04 1.67 1.54 3dsqA1 ARG 259 HG3 -0.02 -0.05 0.03 -0.04 1.67 1.59 3dsqA1 ARG 259 HD2 -0.04 -0.05 0.00 -0.04 3.22 3.08 3dsqA1 ARG 259 HD3 -0.04 -0.04 -0.00 -0.04 3.22 3.10 3dsqA1 LEU 260 H 0.02 0.38 -0.08 -0.55 8.37 8.14 3dsqA1 LEU 260 HA 0.03 0.07 0.43 -0.75 4.35 4.11 3dsqA1 LEU 260 HB2 0.07 0.04 0.09 -0.04 1.64 1.80 3dsqA1 LEU 260 HB3 0.02 0.08 0.15 -0.04 1.64 1.84 3dsqA1 LEU 260 HG 0.03 -0.01 -0.01 -0.04 1.64 1.61 3dsqA1 LEU 260 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 3dsqA1 LEU 260 HD23 -0.01 -0.00 -0.26 -0.04 0.89 0.58 3dsqA1 LEU 261 H 0.00 0.46 -0.22 -0.55 8.37 8.06 3dsqA1 LEU 261 HA -0.00 0.09 0.37 -0.75 4.35 4.05 3dsqA1 LEU 261 HB2 -0.01 0.04 0.16 -0.04 1.64 1.79 3dsqA1 LEU 261 HB3 -0.01 -0.05 -0.07 -0.04 1.64 1.47 3dsqA1 LEU 261 HG -0.01 0.10 0.03 -0.04 1.64 1.72 3dsqA1 LEU 261 HD13 -0.00 -0.04 -0.18 -0.04 0.93 0.67 3dsqA1 LEU 261 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 3dsqA1 MET 262 H -0.01 0.54 -0.15 -0.55 8.47 8.30 3dsqA1 MET 262 HA -0.02 -0.03 0.35 -0.75 4.52 4.06 3dsqA1 MET 262 HB2 -0.03 -0.07 -0.00 -0.04 2.15 2.01 3dsqA1 MET 262 HB3 -0.02 0.07 0.14 -0.04 2.03 2.17 3dsqA1 MET 262 HG2 -0.02 0.06 -0.36 -0.04 2.63 2.27 3dsqA1 MET 262 HG3 -0.03 0.04 -0.22 -0.04 2.56 2.31 3dsqA1 MET 262 HE3 -0.02 -0.01 -0.03 -0.04 2.10 2.00 3dsqA1 ILE 263 H -0.00 0.50 -0.30 -0.55 8.25 7.89 3dsqA1 ILE 263 HA -0.00 0.02 0.47 -0.75 4.18 3.91 3dsqA1 ILE 263 HB 0.01 0.15 0.18 -0.04 1.89 2.19 3dsqA1 ILE 263 HG12 0.00 -0.07 0.01 -0.04 1.49 1.38 3dsqA1 ILE 263 HG13 -0.00 0.10 0.07 -0.04 1.21 1.34 3dsqA1 ILE 263 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.76 3dsqA1 ILE 263 HD13 0.01 -0.04 -0.10 -0.04 0.88 0.71 3dsqA1 ARG 264 H 0.00 0.58 0.00 -0.55 8.46 8.50 3dsqA1 ARG 264 HA 0.01 0.02 0.42 -0.75 4.34 4.03 3dsqA1 ARG 264 HB2 0.01 -0.00 0.07 -0.04 1.90 1.93 3dsqA1 ARG 264 HB3 0.00 -0.01 0.09 -0.04 1.80 1.84 3dsqA1 ARG 264 HG2 0.01 -0.04 -0.05 -0.04 1.67 1.55 3dsqA1 ARG 264 HG3 0.01 0.01 0.01 -0.04 1.67 1.66 3dsqA1 ARG 264 HD2 0.01 0.03 0.07 -0.04 3.22 3.28 3dsqA1 ARG 264 HD3 0.00 0.08 -0.01 -0.04 3.22 3.24 3dsqA1 GLU 265 H -0.01 0.42 -0.28 -0.55 8.60 8.18 3dsqA1 GLU 265 HA -0.01 0.16 0.75 -0.75 4.29 4.44 3dsqA1 GLU 265 HB2 -0.02 -0.03 -0.01 -0.04 2.09 1.99 3dsqA1 GLU 265 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.94 3dsqA1 GLU 265 HG2 -0.00 0.11 0.01 -0.04 2.34 2.42 3dsqA1 GLU 265 HG3 -0.00 -0.12 -0.03 -0.04 2.34 2.14 3dsqA1 GLY 266 H -0.01 0.30 -0.25 -0.55 8.43 7.93 3dsqA1 GLY 266 HA2 -0.02 0.01 0.34 -0.51 4.01 3.83 3dsqA1 GLY 266 HA3 -0.02 0.00 0.45 -0.51 4.01 3.93 3dsqA1 THR 267 H -0.03 0.40 0.05 -0.55 8.28 8.15 3dsqA1 THR 267 HA -0.05 0.17 0.60 -0.75 4.39 4.36 3dsqA1 THR 267 HB -0.04 -0.01 0.07 -0.04 4.32 4.30 3dsqA1 THR 267 HG23 -0.05 -0.10 -0.25 -0.04 1.22 0.78 3dsqA1 GLN 268 H -0.07 0.12 0.16 -0.55 8.47 8.14 3dsqA1 GLN 268 HA -0.11 0.18 0.67 -0.75 4.36 4.35 3dsqA1 GLN 268 HB2 -0.17 0.09 0.29 -0.04 2.15 2.33 3dsqA1 GLN 268 HB3 -0.36 -0.09 0.02 -0.04 2.02 1.55 3dsqA1 GLN 268 HG2 -0.10 0.12 0.00 -0.04 2.40 2.39 3dsqA1 GLN 268 HG3 -0.17 -0.09 0.12 -0.04 2.39 2.21 3dsqA1 GLN 268 HE21 -0.04 -0.07 -0.11 -0.04 6.97 6.70 3dsqA1 GLN 268 HE22 -0.06 0.21 -0.16 -0.04 7.69 7.64 3dsqA1 HIS 269 H -0.05 0.17 0.12 -0.55 8.41 8.10 3dsqA1 HIS 269 HA -0.04 0.19 0.84 -0.75 4.63 4.87 3dsqA1 HIS 269 HB2 -0.16 0.04 0.13 -0.04 3.26 3.23 3dsqA1 HIS 269 HB3 -0.13 -0.17 0.02 -0.04 3.20 2.87 3dsqA1 HIS 269 HD2 0.12 0.06 -0.11 -0.04 6.97 7.00 3dsqA1 HIS 269 HE1 0.05 0.02 -0.04 -0.04 7.75 7.73 3dsqA1 VAL 270 H 0.03 0.21 0.08 -0.55 8.24 8.02 3dsqA1 VAL 270 HA -0.04 0.15 0.28 -0.75 4.13 3.77 3dsqA1 VAL 270 HB -0.02 0.08 0.00 -0.04 2.12 2.14 3dsqA1 VAL 270 HG13 -0.03 0.00 -0.20 -0.04 0.97 0.71 3dsqA1 VAL 270 HG23 -0.04 0.02 -0.19 -0.04 0.95 0.69 3dsqA1 GLN 271 H -0.08 0.03 -0.44 -0.55 8.47 7.42 3dsqA1 GLN 271 HA -0.13 0.09 0.34 -0.75 4.36 3.91 3dsqA1 GLN 271 HB2 -0.31 -0.02 -0.03 -0.04 2.15 1.74 3dsqA1 GLN 271 HB3 -0.27 0.03 -0.09 -0.04 2.02 1.64 3dsqA1 GLN 271 HG2 -0.05 0.03 0.02 -0.04 2.40 2.35 3dsqA1 GLN 271 HG3 -0.06 0.03 0.03 -0.04 2.39 2.35 3dsqA1 GLN 271 HE21 0.01 -0.11 0.07 -0.04 6.97 6.90 3dsqA1 GLN 271 HE22 -0.01 0.13 0.10 -0.04 7.69 7.87 3dsqA1 SER 272 H -0.34 0.38 -0.35 -0.55 8.46 7.61 3dsqA1 SER 272 HA -0.95 0.01 0.20 -0.75 4.49 2.99 3dsqA1 SER 272 HB2 -0.07 0.16 0.03 -0.04 3.95 4.03 3dsqA1 SER 272 HB3 -0.21 0.03 0.13 -0.04 3.93 3.85 3dsqA1 MET 273 H -0.11 0.25 -0.38 -0.55 8.47 7.69 3dsqA1 MET 273 HA -0.01 0.07 0.94 -0.75 4.52 4.76 3dsqA1 MET 273 HB2 -0.03 0.08 0.00 -0.04 2.15 2.17 3dsqA1 MET 273 HB3 -0.01 -0.12 0.13 -0.04 2.03 1.99 3dsqA1 MET 273 HG2 0.02 -0.11 -0.23 -0.04 2.63 2.28 3dsqA1 MET 273 HG3 -0.02 -0.01 -0.39 -0.04 2.56 2.10 3dsqA1 MET 273 HE3 -0.02 0.05 -0.24 -0.04 2.10 1.84 3dsqA1 ALA 274 H -0.08 0.43 -0.28 -0.55 8.40 7.92 3dsqA1 ALA 274 HA -0.02 0.03 0.70 -0.75 4.34 4.29 3dsqA1 ALA 274 HB3 -0.04 0.03 0.13 -0.04 1.41 1.48 3dsqA1 ARG 275 H -0.03 0.06 0.14 -0.55 8.46 8.07 3dsqA1 ARG 275 HA -0.01 0.04 0.44 -0.75 4.34 4.06 3dsqA1 ARG 275 HB2 -0.03 -0.02 0.09 -0.04 1.90 1.89 3dsqA1 ARG 275 HB3 -0.02 0.04 0.02 -0.04 1.80 1.80 3dsqA1 ARG 275 HG2 -0.03 0.04 0.04 -0.04 1.67 1.67 3dsqA1 ARG 275 HG3 -0.05 -0.07 0.06 -0.04 1.67 1.57 3dsqA1 ARG 275 HD2 -0.11 -0.02 -0.05 -0.04 3.22 3.00 3dsqA1 ARG 275 HD3 -0.04 0.03 -0.02 -0.04 3.22 3.15 3dsqA1 SER 276 H 0.02 0.28 0.26 -0.55 8.46 8.47 3dsqA1 SER 276 HA 0.03 0.02 0.55 -0.75 4.49 4.35 3dsqA1 SER 276 HB2 0.05 0.25 -0.33 -0.04 3.95 3.88 3dsqA1 SER 276 HB3 0.09 0.19 -0.17 -0.04 3.93 3.99 3dsqA1 LEU 277 H 0.05 0.05 0.23 -0.55 8.37 8.15 3dsqA1 LEU 277 HA 0.02 0.27 0.91 -0.75 4.35 4.79 3dsqA1 LEU 277 HB2 0.02 -0.03 0.06 -0.04 1.64 1.65 3dsqA1 LEU 277 HB3 0.01 0.04 0.13 -0.04 1.64 1.78 3dsqA1 LEU 277 HG 0.01 -0.07 -0.14 -0.04 1.64 1.40 3dsqA1 LEU 277 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 3dsqA1 LEU 277 HD23 0.01 0.05 0.01 -0.04 0.89 0.92 3dsqA1 SER 278 H 0.08 -0.09 0.16 -0.55 8.46 8.07 3dsqA1 SER 278 HA -0.05 0.26 0.97 -0.75 4.49 4.91 3dsqA1 SER 278 HB2 -0.14 -0.01 0.11 -0.04 3.95 3.87 3dsqA1 SER 278 HB3 -0.01 0.01 0.02 -0.04 3.93 3.91 3dsqA1 TYR 279 H 0.18 0.02 -0.04 -0.55 8.29 7.90 3dsqA1 TYR 279 HA 0.00 0.28 0.86 -0.75 4.56 4.95 3dsqA1 TYR 279 HB2 0.00 0.04 -0.11 -0.04 3.06 2.95 3dsqA1 TYR 279 HB3 0.01 0.05 -0.08 -0.04 2.98 2.92 3dsqA1 TYR 279 HD2 -0.00 -0.03 -0.34 -0.04 7.15 6.73 3dsqA1 TYR 279 HE2 -0.01 0.13 -0.03 -0.04 6.85 6.90 3dsqA1 LEU 280 H 0.16 0.40 0.08 -0.55 8.37 8.46 3dsqA1 LEU 280 HA 0.07 0.06 0.56 -0.75 4.35 4.28 3dsqA1 LEU 280 HB2 0.04 0.12 -0.12 -0.04 1.64 1.64 3dsqA1 LEU 280 HB3 0.04 0.05 -0.00 -0.04 1.64 1.69 3dsqA1 LEU 280 HG 0.02 -0.01 -0.21 -0.04 1.64 1.40 3dsqA1 LEU 280 HD13 0.02 -0.03 0.04 -0.04 0.93 0.92 3dsqA1 LEU 280 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 3dsqA1 ASP 281 H 0.05 0.17 0.14 -0.55 8.40 8.21 3dsqA1 ASP 281 HA 0.06 -0.13 0.41 -0.75 4.63 4.22 3dsqA1 ASP 281 HB2 0.02 -0.03 -0.09 -0.04 2.71 2.57 3dsqA1 ASP 281 HB3 0.07 0.22 0.10 -0.04 2.70 3.05 3dsqA1 GLY 282 H 0.09 0.33 -0.18 -0.55 8.43 8.12 3dsqA1 GLY 282 HA2 0.04 -0.11 0.02 -0.51 4.01 3.44 3dsqA1 GLY 282 HA3 0.04 0.12 0.42 -0.51 4.01 4.08 3dsqA1 VAL 283 H 0.15 0.35 -0.39 -0.55 8.24 7.80 3dsqA1 VAL 283 HA 0.10 0.21 0.95 -0.75 4.13 4.64 3dsqA1 VAL 283 HB 0.09 0.05 0.07 -0.04 2.12 2.29 3dsqA1 VAL 283 HG13 0.03 0.03 -0.20 -0.04 0.97 0.79 3dsqA1 VAL 283 HG23 0.19 0.04 -0.10 -0.04 0.95 1.03 3dsqA1 ARG 284 H 0.03 0.25 0.14 -0.55 8.46 8.33 3dsqA1 ARG 284 HA -0.57 0.07 0.53 -0.75 4.34 3.62 3dsqA1 ARG 284 HB2 -0.20 0.15 0.06 -0.04 1.90 1.87 3dsqA1 ARG 284 HB3 -0.11 -0.01 0.03 -0.04 1.80 1.67 3dsqA1 ARG 284 HG2 -0.17 -0.01 -0.07 -0.04 1.67 1.38 3dsqA1 ARG 284 HG3 -0.22 -0.17 -0.15 -0.04 1.67 1.09 3dsqA1 ARG 284 HD2 -0.93 0.18 0.05 -0.04 3.22 2.48 3dsqA1 ARG 284 HD3 -0.74 -0.02 -0.01 -0.04 3.22 2.41 3dsqA1 LEU 285 H -0.20 0.64 0.31 -0.55 8.37 8.58 3dsqA1 LEU 285 HA -0.05 0.16 0.35 -0.75 4.35 4.06 3dsqA1 LEU 285 HB2 -0.07 0.03 0.05 -0.04 1.64 1.61 3dsqA1 LEU 285 HB3 -0.04 -0.04 0.01 -0.04 1.64 1.53 3dsqA1 LEU 285 HG -0.03 0.00 -0.33 -0.04 1.64 1.25 3dsqA1 LEU 285 HD13 -0.01 0.02 -0.26 -0.04 0.93 0.64 3dsqA1 LEU 285 HD23 -0.00 -0.00 -0.12 -0.04 0.89 0.72 3dsqA1 ASN 286 H -0.10 0.10 -0.20 -0.55 8.53 7.78 3dsqA1 ASN 286 HA -0.03 0.12 0.54 -0.75 4.76 4.64 3dsqA1 ASN 286 HB2 -0.03 0.01 0.14 -0.04 2.88 2.96 3dsqA1 ASN 286 HB3 -0.05 -0.01 0.09 -0.04 2.79 2.79 3dsqA1 ASN 286 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.95 3dsqA1 ASN 286 HD22 -0.02 0.00 0.06 -0.04 7.74 7.75 3dsqA1 ILE 287 H -0.03 0.90 -0.59 -0.55 8.25 7.98 3dsqA1 ILE 287 HA -0.02 0.05 0.11 -0.75 4.18 3.57 3dsqA1 ILE 287 HB -0.02 0.27 0.43 -0.04 1.89 2.53 3dsqA1 ILE 287 HG12 -0.01 0.00 -0.06 -0.04 1.49 1.39 3dsqA1 ILE 287 HG13 -0.01 -0.05 -0.44 -0.04 1.21 0.67 3dsqA1 ILE 287 HG23 -0.02 -0.02 0.03 -0.04 0.93 0.87 3dsqA1 ILE 287 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80