============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. HIS 3 0.900 114.478 32.936 7.980 -99.200 -91.000 HIS 8 0.900 112.394 21.004 15.811 -99.200 -91.000 TYR 14 0.840 120.523 25.239 29.189 -99.200 -91.000 TRP 25 1.040 115.868 20.679 23.806 -99.200 -91.000 TRP6 25 1.020 117.347 19.760 22.208 -99.200 -91.000 PHE 27 1.000 116.937 16.012 32.452 -99.200 -91.000 TYR 37 0.840 127.690 24.228 33.371 -99.200 -91.000 TRP 52 1.040 118.574 11.583 22.822 -99.200 -91.000 TRP6 52 1.020 119.118 11.348 20.535 -99.200 -91.000 HIS 54 0.900 108.666 15.045 24.251 -99.200 -91.000 PHE 58 1.000 107.959 15.366 11.009 -99.200 -91.000 TRP 62 1.040 118.213 20.038 9.163 -99.200 -91.000 TRP6 62 1.020 120.324 19.455 10.067 -99.200 -91.000 HIS 65 0.900 124.817 28.636 13.499 -99.200 -91.000 HIS 67 0.900 128.637 28.862 23.784 -99.200 -91.000 PHE 68 1.000 132.198 22.352 20.890 -99.200 -91.000 HIS 71 0.900 134.805 22.698 31.262 -99.200 -91.000 HIS 79 0.900 142.481 15.053 26.448 -99.200 -91.000 TRP 86 1.040 123.834 11.190 19.021 -99.200 -91.000 TRP6 86 1.020 124.760 9.306 17.912 -99.200 -91.000 TYR 87 0.840 117.608 14.761 11.269 -99.200 -91.000 PHE 98 1.000 132.277 9.667 20.668 -99.200 -91.000 PHE 104 1.000 124.750 6.022 14.313 -99.200 -91.000 HIS 105 0.900 117.854 2.351 11.670 -99.200 -91.000 PHE 110 1.000 130.314 9.260 15.768 -99.200 -91.000 TYR 114 0.840 142.319 7.585 24.797 -99.200 -91.000 PHE 124 1.000 141.854 10.986 17.734 -99.200 -91.000 TYR 126 0.840 139.635 13.148 12.200 -99.200 -91.000 TYR 138 0.840 132.348 5.206 17.209 -99.200 -91.000 HIS 140 0.900 135.166 4.217 22.404 -99.200 -91.000 TRP 146 1.040 139.096 0.838 9.226 -99.200 -91.000 TRP6 146 1.020 140.299 1.442 7.271 -99.200 -91.000 PHE 156 1.000 136.686 19.244 20.337 -99.200 -91.000 HIS 161 0.900 139.063 31.358 22.425 -99.200 -91.000 PHE 164 1.000 130.113 30.081 19.650 -99.200 -91.000 TYR 169 0.840 120.708 16.773 4.871 -99.200 -91.000 TRP 186 1.040 130.380 29.791 11.045 -99.200 -91.000 TRP6 186 1.020 130.124 28.439 12.969 -99.200 -91.000 TYR 201 0.840 115.906 9.513 10.953 -99.200 -91.000 TYR 202 0.840 112.483 11.706 17.947 -99.200 -91.000 PHE 203 1.000 118.338 18.493 14.349 -99.200 -91.000 HIS 216 0.900 132.940 14.883 27.456 -99.200 -91.000 PHE 224 1.000 119.945 30.015 13.758 -99.200 -91.000 HIS 230 0.900 113.904 21.014 -1.193 -99.200 -91.000 TRP 233 1.040 111.041 15.341 0.840 -99.200 -91.000 TRP6 233 1.020 113.220 16.249 0.626 -99.200 -91.000 PHE 242 1.000 128.493 3.506 -2.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2duqB1 SER 51 HA 0.13 0.01 0.19 -0.75 4.49 4.07 2duqB1 SER 51 HB2 0.01 -0.01 -0.00 -0.04 3.95 3.90 2duqB1 SER 51 HB3 0.03 0.03 0.01 -0.04 3.93 3.97 2duqB1 GLU 52 H -0.04 0.17 0.11 -0.55 8.60 8.29 2duqB1 GLU 52 HA -0.03 0.17 0.56 -0.75 4.29 4.24 2duqB1 GLU 52 HB2 -0.12 0.02 0.11 -0.04 2.09 2.06 2duqB1 GLU 52 HB3 -0.10 -0.01 0.09 -0.04 1.99 1.92 2duqB1 GLU 52 HG2 -0.55 -0.03 0.01 -0.04 2.34 1.73 2duqB1 GLU 52 HG3 -0.72 0.01 -0.20 -0.04 2.34 1.40 2duqB1 HIS 53 H 0.11 0.13 -0.09 -0.55 8.41 8.02 2duqB1 HIS 53 HA 0.09 0.23 0.82 -0.75 4.63 5.02 2duqB1 HIS 53 HB2 0.17 -0.01 0.08 -0.04 3.26 3.46 2duqB1 HIS 53 HB3 0.14 0.08 0.25 -0.04 3.20 3.63 2duqB1 HIS 53 HD2 0.06 0.05 -0.05 -0.04 6.97 6.98 2duqB1 HIS 53 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 2duqB1 LEU 54 H 0.17 0.17 -0.37 -0.55 8.37 7.79 2duqB1 LEU 54 HA -0.33 0.12 0.53 -0.75 4.35 3.93 2duqB1 LEU 54 HB2 -0.06 -0.00 -0.01 -0.04 1.64 1.52 2duqB1 LEU 54 HB3 -0.00 0.09 0.05 -0.04 1.64 1.73 2duqB1 LEU 54 HG -0.15 -0.04 -0.44 -0.04 1.64 0.98 2duqB1 LEU 54 HD13 -0.56 0.03 -0.11 -0.04 0.93 0.25 2duqB1 LEU 54 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.75 2duqB1 LYS 55 H -0.10 0.74 0.35 -0.55 8.42 8.86 2duqB1 LYS 55 HA 0.03 0.11 0.84 -0.75 4.32 4.54 2duqB1 LYS 55 HB2 0.11 0.03 0.15 -0.04 1.87 2.12 2duqB1 LYS 55 HB3 0.12 -0.07 0.06 -0.04 1.79 1.86 2duqB1 LYS 55 HG2 0.10 0.09 0.00 -0.04 1.46 1.61 2duqB1 LYS 55 HG3 0.16 -0.04 -0.02 -0.04 1.46 1.52 2duqB1 LYS 55 HD2 0.11 -0.04 0.00 -0.04 1.69 1.73 2duqB1 LYS 55 HD3 0.07 0.01 0.03 -0.04 1.68 1.75 2duqB1 LYS 55 HE2 0.12 0.10 -0.21 -0.04 2.99 2.97 2duqB1 LYS 55 HE3 0.12 -0.05 0.01 -0.04 2.99 3.03 2duqB1 ARG 56 H -0.00 0.28 0.08 -0.55 8.46 8.26 2duqB1 ARG 56 HA 0.02 0.08 0.30 -0.75 4.34 3.98 2duqB1 ARG 56 HB2 0.01 0.06 0.08 -0.04 1.90 2.01 2duqB1 ARG 56 HB3 0.01 -0.01 0.09 -0.04 1.80 1.85 2duqB1 ARG 56 HG2 0.03 0.02 -0.00 -0.04 1.67 1.67 2duqB1 ARG 56 HG3 0.05 0.03 -0.11 -0.04 1.67 1.60 2duqB1 ARG 56 HD2 0.05 -0.02 0.08 -0.04 3.22 3.29 2duqB1 ARG 56 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 2duqB1 GLU 57 H -0.07 0.05 -0.18 -0.55 8.60 7.86 2duqB1 GLU 57 HA -0.04 0.13 0.44 -0.75 4.29 4.06 2duqB1 GLU 57 HB2 -0.19 0.03 0.11 -0.04 2.09 2.00 2duqB1 GLU 57 HB3 -0.11 -0.03 0.09 -0.04 1.99 1.90 2duqB1 GLU 57 HG2 -1.10 0.09 -0.26 -0.04 2.34 1.02 2duqB1 GLU 57 HG3 -0.38 0.03 -0.04 -0.04 2.34 1.91 2duqB1 HIS 58 H -0.01 0.30 -0.46 -0.55 8.41 7.69 2duqB1 HIS 58 HA -0.03 0.21 0.80 -0.75 4.63 4.86 2duqB1 HIS 58 HB2 -0.02 0.02 0.05 -0.04 3.26 3.27 2duqB1 HIS 58 HB3 -0.02 -0.03 0.16 -0.04 3.20 3.26 2duqB1 HIS 58 HD2 0.04 -0.04 -0.04 -0.04 6.97 6.89 2duqB1 HIS 58 HE1 0.01 0.38 -0.29 -0.04 7.75 7.81 2duqB1 SER 59 H 0.25 0.42 -0.18 -0.55 8.46 8.39 2duqB1 SER 59 HA 0.25 0.18 0.97 -0.75 4.49 5.13 2duqB1 SER 59 HB2 0.08 0.00 0.12 -0.04 3.95 4.11 2duqB1 SER 59 HB3 0.03 0.08 0.19 -0.04 3.93 4.20 2duqB1 LEU 60 H -0.01 0.54 0.32 -0.55 8.37 8.67 2duqB1 LEU 60 HA -0.18 0.13 0.82 -0.75 4.35 4.37 2duqB1 LEU 60 HB2 -2.08 0.06 -0.10 -0.04 1.64 -0.53 2duqB1 LEU 60 HB3 -0.59 -0.14 0.15 -0.04 1.64 1.02 2duqB1 LEU 60 HG -0.25 0.03 -0.28 -0.04 1.64 1.09 2duqB1 LEU 60 HD13 -0.71 0.00 -0.09 -0.04 0.93 0.09 2duqB1 LEU 60 HD23 -0.69 -0.01 -0.17 -0.04 0.89 -0.02 2duqB1 ILE 61 H 0.06 0.23 0.12 -0.55 8.25 8.12 2duqB1 ILE 61 HA 0.03 0.18 0.98 -0.75 4.18 4.62 2duqB1 ILE 61 HB 0.00 -0.02 0.01 -0.04 1.89 1.85 2duqB1 ILE 61 HG12 0.04 0.04 -0.16 -0.04 1.49 1.36 2duqB1 ILE 61 HG13 0.04 -0.12 -0.63 -0.04 1.21 0.46 2duqB1 ILE 61 HG23 -0.02 0.07 -0.03 -0.04 0.93 0.90 2duqB1 ILE 61 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.77 2duqB1 LYS 62 H -0.23 0.18 0.17 -0.55 8.42 7.99 2duqB1 LYS 62 HA -1.70 -0.01 0.38 -0.75 4.32 2.24 2duqB1 LYS 62 HB2 -0.48 0.23 0.17 -0.04 1.87 1.75 2duqB1 LYS 62 HB3 -0.52 0.06 0.09 -0.04 1.79 1.38 2duqB1 LYS 62 HG2 -0.13 -0.09 0.11 -0.04 1.46 1.31 2duqB1 LYS 62 HG3 -0.16 -0.01 -0.06 -0.04 1.46 1.19 2duqB1 LYS 62 HD2 -0.09 0.14 0.12 -0.04 1.69 1.83 2duqB1 LYS 62 HD3 -0.03 0.04 0.06 -0.04 1.68 1.71 2duqB1 LYS 62 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 2duqB1 LYS 62 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 2duqB1 PRO 63 HA -0.60 0.18 0.33 -0.51 4.44 3.84 2duqB1 PRO 63 HB2 -0.09 0.03 0.12 -0.04 2.28 2.30 2duqB1 PRO 63 HB3 -0.14 0.05 0.13 -0.04 2.02 2.02 2duqB1 PRO 63 HG2 -0.07 0.00 0.00 -0.04 2.03 1.93 2duqB1 PRO 63 HG3 -0.08 0.03 0.07 -0.04 2.03 2.00 2duqB1 PRO 63 HD2 -0.11 -0.01 0.15 -0.04 3.68 3.67 2duqB1 PRO 63 HD3 -0.11 0.15 0.40 -0.04 3.65 4.04 2duqB1 TYR 64 H -0.40 0.52 0.19 -0.55 8.29 8.04 2duqB1 TYR 64 HA -0.01 -0.00 0.31 -0.75 4.56 4.11 2duqB1 TYR 64 HB2 -0.03 0.15 0.01 -0.04 3.06 3.15 2duqB1 TYR 64 HB3 -0.04 -0.03 0.05 -0.04 2.98 2.91 2duqB1 TYR 64 HD2 -0.13 0.05 -0.33 -0.04 7.15 6.70 2duqB1 TYR 64 HE2 -0.12 0.11 -0.32 -0.04 6.85 6.48 2duqB1 GLN 65 H 0.02 0.07 -0.09 -0.55 8.47 7.92 2duqB1 GLN 65 HA 0.10 0.26 0.82 -0.75 4.36 4.79 2duqB1 GLN 65 HB2 0.02 -0.04 -0.04 -0.04 2.15 2.04 2duqB1 GLN 65 HB3 0.04 -0.00 0.10 -0.04 2.02 2.12 2duqB1 GLN 65 HG2 0.00 0.04 -0.34 -0.04 2.40 2.06 2duqB1 GLN 65 HG3 0.01 -0.04 -0.07 -0.04 2.39 2.25 2duqB1 GLN 65 HE21 0.06 -0.01 0.00 -0.04 6.97 6.98 2duqB1 GLN 65 HE22 0.04 -0.05 0.00 -0.04 7.69 7.64 2duqB1 GLY 66 H 0.12 -0.01 -0.05 -0.55 8.43 7.95 2duqB1 GLY 66 HA2 0.07 0.02 0.39 -0.51 4.01 3.98 2duqB1 GLY 66 HA3 0.14 0.05 0.32 -0.51 4.01 4.02 2duqB1 VAL 67 H 0.05 0.16 0.22 -0.55 8.24 8.12 2duqB1 VAL 67 HA 0.05 0.14 0.73 -0.75 4.13 4.30 2duqB1 VAL 67 HB 0.02 -0.11 -0.31 -0.04 2.12 1.68 2duqB1 VAL 67 HG13 0.03 0.06 -0.28 -0.04 0.97 0.74 2duqB1 VAL 67 HG23 0.02 0.01 -0.04 -0.04 0.95 0.90 2duqB1 GLY 68 H 0.02 0.68 0.10 -0.55 8.43 8.67 2duqB1 GLY 68 HA2 0.02 0.14 0.64 -0.51 4.01 4.30 2duqB1 GLY 68 HA3 0.03 0.03 0.36 -0.51 4.01 3.91 2duqB1 SER 69 H 0.02 0.16 0.16 -0.55 8.46 8.25 2duqB1 SER 69 HA 0.01 0.14 0.45 -0.75 4.49 4.33 2duqB1 SER 69 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 2duqB1 SER 69 HB3 0.01 0.01 0.15 -0.04 3.93 4.06 2duqB1 SER 70 H 0.02 0.05 -0.17 -0.55 8.46 7.81 2duqB1 SER 70 HA 0.01 0.23 0.76 -0.75 4.49 4.74 2duqB1 SER 70 HB2 0.03 -0.04 0.06 -0.04 3.95 3.97 2duqB1 SER 70 HB3 0.02 0.05 0.14 -0.04 3.93 4.10 2duqB1 SER 71 H 0.01 0.44 -0.61 -0.55 8.46 7.75 2duqB1 SER 71 HA 0.01 0.09 0.20 -0.75 4.49 4.03 2duqB1 SER 71 HB2 0.00 0.09 -0.44 -0.04 3.95 3.56 2duqB1 SER 71 HB3 0.00 -0.02 0.16 -0.04 3.93 4.04 2duqB1 MET 72 H -0.01 -0.11 -0.42 -0.55 8.47 7.39 2duqB1 MET 72 HA -0.06 0.23 0.80 -0.75 4.52 4.74 2duqB1 MET 72 HB2 -0.08 -0.13 -0.02 -0.04 2.15 1.89 2duqB1 MET 72 HB3 -0.27 0.11 0.01 -0.04 2.03 1.84 2duqB1 MET 72 HG2 -0.02 0.07 -0.17 -0.04 2.63 2.48 2duqB1 MET 72 HG3 -0.02 -0.02 -0.03 -0.04 2.56 2.44 2duqB1 MET 72 HE3 -0.02 0.08 -0.11 -0.04 2.10 2.01 2duqB1 PRO 73 HA 0.05 0.20 0.48 -0.51 4.44 4.66 2duqB1 PRO 73 HB2 -0.02 0.06 0.03 -0.04 2.28 2.31 2duqB1 PRO 73 HB3 0.10 0.09 0.16 -0.04 2.02 2.33 2duqB1 PRO 73 HG2 -0.05 0.02 0.12 -0.04 2.03 2.08 2duqB1 PRO 73 HG3 0.02 0.06 0.12 -0.04 2.03 2.18 2duqB1 PRO 73 HD2 -0.15 0.06 0.20 -0.04 3.68 3.75 2duqB1 PRO 73 HD3 -0.05 0.18 0.25 -0.04 3.65 4.00 2duqB1 LEU 74 H 0.15 0.67 0.23 -0.55 8.37 8.87 2duqB1 LEU 74 HA 0.01 0.03 0.57 -0.75 4.35 4.20 2duqB1 LEU 74 HB2 0.38 0.01 0.01 -0.04 1.64 2.00 2duqB1 LEU 74 HB3 0.03 0.08 0.04 -0.04 1.64 1.74 2duqB1 LEU 74 HG 0.09 -0.09 -0.70 -0.04 1.64 0.91 2duqB1 LEU 74 HD13 0.15 0.02 -0.06 -0.04 0.93 0.99 2duqB1 LEU 74 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 2duqB1 TRP 75 H 0.32 0.19 -0.14 -0.55 7.97 7.80 2duqB1 TRP 75 HA 0.18 0.25 0.88 -0.75 4.62 5.18 2duqB1 TRP 75 HB2 0.15 -0.03 -0.05 -0.04 3.23 3.26 2duqB1 TRP 75 HB3 0.15 -0.00 -0.16 -0.04 3.23 3.18 2duqB1 TRP 75 HD1 0.11 -0.10 -0.23 -0.04 7.22 6.97 2duqB1 TRP 75 HE1 0.08 0.51 -0.33 -0.04 10.20 10.42 2duqB1 TRP 75 HE3 0.10 -0.03 -0.55 -0.04 7.59 7.07 2duqB1 TRP 75 HZ2 0.06 0.04 -0.69 -0.04 7.44 6.81 2duqB1 TRP 75 HZ3 0.04 0.01 -0.27 -0.04 7.13 6.86 2duqB1 TRP 75 HH2 0.06 -0.01 -0.18 -0.04 7.19 7.02 2duqB1 ASP 76 H 0.29 0.71 0.26 -0.55 8.40 9.12 2duqB1 ASP 76 HA -0.05 0.14 0.86 -0.75 4.63 4.82 2duqB1 ASP 76 HB2 0.13 -0.02 0.03 -0.04 2.71 2.81 2duqB1 ASP 76 HB3 -0.03 0.03 0.04 -0.04 2.70 2.70 2duqB1 PHE 77 H -0.62 0.20 0.19 -0.55 8.34 7.56 2duqB1 PHE 77 HA 0.17 0.20 1.08 -0.75 4.62 5.32 2duqB1 PHE 77 HB2 0.07 0.08 0.11 -0.04 3.15 3.36 2duqB1 PHE 77 HB3 0.09 -0.05 -0.07 -0.04 3.06 2.98 2duqB1 PHE 77 HD2 0.07 0.03 -0.20 -0.04 7.28 7.14 2duqB1 PHE 77 HE2 0.05 0.02 0.01 -0.04 7.38 7.42 2duqB1 PHE 77 HZ 0.04 -0.01 0.04 -0.04 7.32 7.34 2duqB1 GLN 78 H 0.29 0.61 0.38 -0.55 8.47 9.21 2duqB1 GLN 78 HA 0.16 0.15 0.73 -0.75 4.36 4.65 2duqB1 GLN 78 HB2 0.11 0.10 -0.23 -0.04 2.15 2.09 2duqB1 GLN 78 HB3 0.18 -0.08 -0.08 -0.04 2.02 2.00 2duqB1 GLN 78 HG2 0.07 -0.05 0.15 -0.04 2.40 2.52 2duqB1 GLN 78 HG3 0.04 0.06 -0.03 -0.04 2.39 2.42 2duqB1 GLN 78 HE21 0.05 -0.02 -0.03 -0.04 6.97 6.93 2duqB1 GLN 78 HE22 0.04 0.01 0.03 -0.04 7.69 7.74 2duqB1 GLY 79 H 0.10 0.15 0.21 -0.55 8.43 8.34 2duqB1 GLY 79 HA2 0.07 0.01 0.41 -0.51 4.01 4.00 2duqB1 GLY 79 HA3 0.08 0.11 0.72 -0.51 4.01 4.42 2duqB1 SER 80 H 0.06 0.83 0.64 -0.55 8.46 9.44 2duqB1 SER 80 HA 0.04 0.06 0.66 -0.75 4.49 4.50 2duqB1 SER 80 HB2 0.04 0.19 0.14 -0.04 3.95 4.27 2duqB1 SER 80 HB3 0.03 -0.08 0.10 -0.04 3.93 3.93 2duqB1 THR 81 H 0.07 0.03 -0.22 -0.55 8.28 7.61 2duqB1 THR 81 HA -0.02 0.32 0.38 -0.75 4.39 4.32 2duqB1 THR 81 HB 0.12 -0.08 0.06 -0.04 4.32 4.38 2duqB1 THR 81 HG23 -0.10 -0.03 -0.30 -0.04 1.22 0.74 2duqB1 ILE 82 H -0.09 0.45 0.25 -0.55 8.25 8.31 2duqB1 ILE 82 HA -0.34 0.15 0.72 -0.75 4.18 3.96 2duqB1 ILE 82 HB -0.10 0.01 0.03 -0.04 1.89 1.78 2duqB1 ILE 82 HG12 -0.01 0.12 0.05 -0.04 1.49 1.62 2duqB1 ILE 82 HG13 -0.03 -0.17 -0.04 -0.04 1.21 0.93 2duqB1 ILE 82 HG23 -0.05 0.08 -0.09 -0.04 0.93 0.82 2duqB1 ILE 82 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.76 2duqB1 LEU 83 H -0.35 0.20 0.12 -0.55 8.37 7.80 2duqB1 LEU 83 HA -0.24 0.08 0.91 -0.75 4.35 4.35 2duqB1 LEU 83 HB2 -0.08 -0.02 0.11 -0.04 1.64 1.61 2duqB1 LEU 83 HB3 0.01 0.11 0.01 -0.04 1.64 1.72 2duqB1 LEU 83 HG -0.52 -0.05 0.02 -0.04 1.64 1.05 2duqB1 LEU 83 HD13 0.18 0.04 0.05 -0.04 0.93 1.16 2duqB1 LEU 83 HD23 -0.23 -0.02 -0.16 -0.04 0.89 0.44 2duqB1 THR 84 H -0.17 0.61 0.28 -0.55 8.28 8.45 2duqB1 THR 84 HA -0.12 0.20 0.82 -0.75 4.39 4.54 2duqB1 THR 84 HB -0.30 -0.06 0.15 -0.04 4.32 4.06 2duqB1 THR 84 HG23 -0.17 0.04 -0.16 -0.04 1.22 0.88 2duqB1 SER 85 H -0.13 0.14 0.14 -0.55 8.46 8.06 2duqB1 SER 85 HA -0.07 0.13 0.36 -0.75 4.49 4.16 2duqB1 SER 85 HB2 -0.07 0.03 0.09 -0.04 3.95 3.96 2duqB1 SER 85 HB3 -0.06 0.02 0.14 -0.04 3.93 3.98 2duqB1 GLN 86 H -0.29 -0.02 -0.25 -0.55 8.47 7.36 2duqB1 GLN 86 HA -0.03 0.22 0.71 -0.75 4.36 4.51 2duqB1 GLN 86 HB2 -0.07 -0.02 -0.06 -0.04 2.15 1.96 2duqB1 GLN 86 HB3 0.08 0.02 0.03 -0.04 2.02 2.12 2duqB1 GLN 86 HG2 -0.06 -0.08 -0.08 -0.04 2.40 2.14 2duqB1 GLN 86 HG3 0.01 0.02 -0.05 -0.04 2.39 2.33 2duqB1 GLN 86 HE21 -0.03 0.04 -0.10 -0.04 6.97 6.84 2duqB1 GLN 86 HE22 -0.04 -0.06 -0.13 -0.04 7.69 7.41 2duqB1 TYR 87 H -0.27 0.19 -0.14 -0.55 8.29 7.52 2duqB1 TYR 87 HA 0.06 0.18 0.45 -0.75 4.56 4.50 2duqB1 TYR 87 HB2 -0.07 0.02 -0.23 -0.04 3.06 2.74 2duqB1 TYR 87 HB3 -0.05 0.13 -0.13 -0.04 2.98 2.89 2duqB1 TYR 87 HD2 -0.04 0.06 -0.51 -0.04 7.15 6.62 2duqB1 TYR 87 HE2 -0.01 0.02 -0.12 -0.04 6.85 6.70 2duqB1 VAL 88 H -0.23 0.76 0.23 -0.55 8.24 8.45 2duqB1 VAL 88 HA -0.26 0.20 0.99 -0.75 4.13 4.30 2duqB1 VAL 88 HB -0.35 0.01 0.20 -0.04 2.12 1.94 2duqB1 VAL 88 HG13 -0.21 -0.01 -0.26 -0.04 0.97 0.45 2duqB1 VAL 88 HG23 -1.05 0.00 -0.07 -0.04 0.95 -0.21 2duqB1 ARG 89 H 0.02 0.60 0.15 -0.55 8.46 8.68 2duqB1 ARG 89 HA 0.03 0.11 0.88 -0.75 4.34 4.61 2duqB1 ARG 89 HB2 0.25 -0.05 -0.10 -0.04 1.90 1.96 2duqB1 ARG 89 HB3 0.11 0.02 0.07 -0.04 1.80 1.96 2duqB1 ARG 89 HG2 0.02 -0.04 -0.57 -0.04 1.67 1.04 2duqB1 ARG 89 HG3 -0.02 0.09 -0.21 -0.04 1.67 1.49 2duqB1 ARG 89 HD2 0.07 0.00 -0.11 -0.04 3.22 3.15 2duqB1 ARG 89 HD3 -0.03 -0.11 -0.07 -0.04 3.22 2.96 2duqB1 LEU 90 H 0.01 0.42 0.21 -0.55 8.37 8.46 2duqB1 LEU 90 HA 0.01 0.01 0.52 -0.75 4.35 4.14 2duqB1 LEU 90 HB2 0.06 0.03 0.04 -0.04 1.64 1.72 2duqB1 LEU 90 HB3 0.03 0.01 -0.09 -0.04 1.64 1.56 2duqB1 LEU 90 HG -0.03 0.00 -0.11 -0.04 1.64 1.46 2duqB1 LEU 90 HD13 -0.02 -0.03 -0.32 -0.04 0.93 0.52 2duqB1 LEU 90 HD23 -0.02 0.01 -0.31 -0.04 0.89 0.52 2duqB1 THR 91 H 0.10 0.22 0.08 -0.55 8.28 8.13 2duqB1 THR 91 HA 0.05 0.21 0.39 -0.75 4.39 4.29 2duqB1 THR 91 HB 0.09 0.09 0.03 -0.04 4.32 4.49 2duqB1 THR 91 HG23 0.07 -0.05 -0.44 -0.04 1.22 0.76 2duqB1 PRO 92 HA -0.04 0.07 0.59 -0.51 4.44 4.54 2duqB1 PRO 92 HB2 -0.01 -0.02 -0.09 -0.04 2.28 2.13 2duqB1 PRO 92 HB3 0.00 0.07 0.03 -0.04 2.02 2.08 2duqB1 PRO 92 HG2 0.01 -0.01 -0.13 -0.04 2.03 1.87 2duqB1 PRO 92 HG3 0.01 0.09 -0.03 -0.04 2.03 2.07 2duqB1 PRO 92 HD2 0.03 0.09 0.14 -0.04 3.68 3.91 2duqB1 PRO 92 HD3 0.02 0.26 -0.02 -0.04 3.65 3.87 2duqB1 ASP 93 H -0.06 0.15 -0.03 -0.55 8.40 7.91 2duqB1 ASP 93 HA -0.06 0.06 0.19 -0.75 4.63 4.06 2duqB1 ASP 93 HB2 -0.14 -0.01 0.06 -0.04 2.71 2.57 2duqB1 ASP 93 HB3 -0.06 0.05 0.15 -0.04 2.70 2.79 2duqB1 GLU 94 H 0.00 0.67 -0.36 -0.55 8.60 8.36 2duqB1 GLU 94 HA -0.00 0.12 0.72 -0.75 4.29 4.37 2duqB1 GLU 94 HB2 0.01 0.03 -0.17 -0.04 2.09 1.91 2duqB1 GLU 94 HB3 0.01 0.08 -0.06 -0.04 1.99 1.97 2duqB1 GLU 94 HG2 -0.00 0.04 -0.09 -0.04 2.34 2.25 2duqB1 GLU 94 HG3 -0.00 -0.16 -0.57 -0.04 2.34 1.57 2duqB1 ARG 95 H 0.00 0.08 0.03 -0.55 8.46 8.01 2duqB1 ARG 95 HA 0.00 0.07 0.21 -0.75 4.34 3.88 2duqB1 ARG 95 HB2 -0.00 -0.07 0.04 -0.04 1.90 1.83 2duqB1 ARG 95 HB3 -0.01 0.11 0.07 -0.04 1.80 1.93 2duqB1 ARG 95 HG2 -0.02 0.03 -0.33 -0.04 1.67 1.31 2duqB1 ARG 95 HG3 -0.01 -0.12 -0.07 -0.04 1.67 1.44 2duqB1 ARG 95 HD2 -0.02 -0.06 0.09 -0.04 3.22 3.19 2duqB1 ARG 95 HD3 -0.02 0.05 0.04 -0.04 3.22 3.26 2duqB1 SER 96 H 0.00 0.30 -0.06 -0.55 8.46 8.16 2duqB1 SER 96 HA -0.00 0.11 0.36 -0.75 4.49 4.20 2duqB1 SER 96 HB2 0.00 0.11 -0.16 -0.04 3.95 3.86 2duqB1 SER 96 HB3 -0.00 -0.03 0.11 -0.04 3.93 3.97 2duqB1 LYS 97 H 0.02 0.08 0.08 -0.55 8.42 8.05 2duqB1 LYS 97 HA 0.03 0.18 0.96 -0.75 4.32 4.73 2duqB1 LYS 97 HB2 0.05 -0.03 0.02 -0.04 1.87 1.87 2duqB1 LYS 97 HB3 0.04 0.01 0.07 -0.04 1.79 1.87 2duqB1 LYS 97 HG2 0.02 0.16 -0.48 -0.04 1.46 1.12 2duqB1 LYS 97 HG3 0.03 -0.07 -0.09 -0.04 1.46 1.29 2duqB1 LYS 97 HD2 0.02 -0.05 0.04 -0.04 1.69 1.67 2duqB1 LYS 97 HD3 0.02 0.22 -0.20 -0.04 1.68 1.67 2duqB1 LYS 97 HE2 0.01 0.08 -0.14 -0.04 2.99 2.91 2duqB1 LYS 97 HE3 0.02 -0.08 -0.08 -0.04 2.99 2.80 2duqB1 GLU 98 H 0.04 0.27 0.33 -0.55 8.60 8.70 2duqB1 GLU 98 HA 0.05 0.26 0.82 -0.75 4.29 4.66 2duqB1 GLU 98 HB2 0.06 0.05 0.21 -0.04 2.09 2.37 2duqB1 GLU 98 HB3 0.03 -0.01 0.04 -0.04 1.99 2.01 2duqB1 GLU 98 HG2 0.04 -0.03 0.11 -0.04 2.34 2.41 2duqB1 GLU 98 HG3 0.06 -0.05 -0.07 -0.04 2.34 2.23 2duqB1 GLY 99 H 0.07 0.57 0.38 -0.55 8.43 8.90 2duqB1 GLY 99 HA2 0.09 0.06 0.99 -0.51 4.01 4.63 2duqB1 GLY 99 HA3 0.06 0.34 0.56 -0.51 4.01 4.46 2duqB1 SER 100 H 0.13 0.73 0.47 -0.55 8.46 9.25 2duqB1 SER 100 HA 0.04 0.26 1.12 -0.75 4.49 5.17 2duqB1 SER 100 HB2 0.29 -0.08 -0.01 -0.04 3.95 4.10 2duqB1 SER 100 HB3 0.14 0.01 0.05 -0.04 3.93 4.09 2duqB1 ILE 101 H -0.17 0.76 0.43 -0.55 8.25 8.73 2duqB1 ILE 101 HA 0.27 0.23 0.68 -0.75 4.18 4.60 2duqB1 ILE 101 HB 0.07 0.02 -0.07 -0.04 1.89 1.87 2duqB1 ILE 101 HG12 0.47 -0.02 -0.22 -0.04 1.49 1.68 2duqB1 ILE 101 HG13 0.40 0.11 -0.20 -0.04 1.21 1.48 2duqB1 ILE 101 HG23 -0.10 -0.01 -0.06 -0.04 0.93 0.72 2duqB1 ILE 101 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.65 2duqB1 TRP 102 H 0.48 0.78 0.32 -0.55 7.97 9.01 2duqB1 TRP 102 HA 0.28 0.16 1.11 -0.75 4.62 5.42 2duqB1 TRP 102 HB2 0.01 0.01 0.04 -0.04 3.23 3.24 2duqB1 TRP 102 HB3 -0.09 0.17 -0.09 -0.04 3.23 3.18 2duqB1 TRP 102 HD1 0.02 0.08 -0.21 -0.04 7.22 7.07 2duqB1 TRP 102 HE1 -0.11 0.06 -0.15 -0.04 10.20 9.96 2duqB1 TRP 102 HE3 0.02 0.17 -0.27 -0.04 7.59 7.47 2duqB1 TRP 102 HZ2 -0.74 -0.00 -0.14 -0.04 7.44 6.52 2duqB1 TRP 102 HZ3 0.02 0.16 -0.25 -0.04 7.13 7.02 2duqB1 TRP 102 HH2 -0.49 -0.03 -0.11 -0.04 7.19 6.51 2duqB1 ASN 103 H 0.09 0.72 0.32 -0.55 8.53 9.11 2duqB1 ASN 103 HA -1.41 0.14 0.64 -0.75 4.76 3.37 2duqB1 ASN 103 HB2 -0.90 -0.02 0.17 -0.04 2.88 2.09 2duqB1 ASN 103 HB3 -0.08 -0.08 0.21 -0.04 2.79 2.80 2duqB1 ASN 103 HD21 -0.50 0.38 0.28 -0.04 7.03 7.14 2duqB1 ASN 103 HD22 -1.45 0.24 0.31 -0.04 7.74 6.80 2duqB1 HIS 104 H -0.24 0.82 0.33 -0.55 8.41 8.78 2duqB1 HIS 104 HA -0.04 0.00 0.22 -0.75 4.63 4.06 2duqB1 HIS 104 HB2 -0.05 0.00 -0.19 -0.04 3.26 2.99 2duqB1 HIS 104 HB3 -0.06 -0.04 0.08 -0.04 3.20 3.13 2duqB1 HIS 104 HD2 -0.00 -0.09 -0.12 -0.04 6.97 6.71 2duqB1 HIS 104 HE1 -0.04 -0.03 -0.02 -0.04 7.75 7.62 2duqB1 GLN 105 H -0.02 0.13 -0.08 -0.55 8.47 7.96 2duqB1 GLN 105 HA 0.01 0.23 0.97 -0.75 4.36 4.82 2duqB1 GLN 105 HB2 0.04 -0.02 0.03 -0.04 2.15 2.17 2duqB1 GLN 105 HB3 0.08 0.05 -0.00 -0.04 2.02 2.11 2duqB1 GLN 105 HG2 0.06 -0.01 -0.03 -0.04 2.40 2.38 2duqB1 GLN 105 HG3 0.09 -0.04 -0.16 -0.04 2.39 2.23 2duqB1 GLN 105 HE21 -0.00 -0.11 0.06 -0.04 6.97 6.88 2duqB1 GLN 105 HE22 0.07 0.07 0.01 -0.04 7.69 7.80 2duqB1 PRO 106 HA -0.58 0.15 0.18 -0.51 4.44 3.68 2duqB1 PRO 106 HB2 -0.67 -0.12 -0.15 -0.04 2.28 1.30 2duqB1 PRO 106 HB3 -0.83 0.29 -0.23 -0.04 2.02 1.21 2duqB1 PRO 106 HG2 -0.05 -0.03 0.04 -0.04 2.03 1.95 2duqB1 PRO 106 HG3 -0.50 0.10 0.02 -0.04 2.03 1.62 2duqB1 PRO 106 HD2 0.05 -0.00 0.15 -0.04 3.68 3.84 2duqB1 PRO 106 HD3 0.02 0.22 0.23 -0.04 3.65 4.08 2duqB1 CYS 107 H -0.40 0.76 0.27 -0.55 8.50 8.58 2duqB1 CYS 107 HA -0.27 0.10 0.88 -0.75 4.58 4.54 2duqB1 CYS 107 HB2 -0.43 0.05 0.10 -0.04 2.97 2.65 2duqB1 CYS 107 HB3 -0.20 0.07 0.15 -0.04 2.97 2.95 2duqB1 PHE 108 H 0.16 0.18 0.11 -0.55 8.34 8.23 2duqB1 PHE 108 HA 0.04 0.08 0.86 -0.75 4.62 4.85 2duqB1 PHE 108 HB2 0.03 0.02 0.05 -0.04 3.15 3.20 2duqB1 PHE 108 HB3 -0.00 -0.01 0.15 -0.04 3.06 3.16 2duqB1 PHE 108 HD2 0.02 0.00 -0.11 -0.04 7.28 7.15 2duqB1 PHE 108 HE2 -0.02 0.04 -0.11 -0.04 7.38 7.26 2duqB1 PHE 108 HZ -0.04 0.06 -0.04 -0.04 7.32 7.26 2duqB1 LEU 109 H 0.07 0.04 -0.09 -0.55 8.37 7.84 2duqB1 LEU 109 HA 0.09 0.10 0.78 -0.75 4.35 4.57 2duqB1 LEU 109 HB2 0.24 0.02 -0.03 -0.04 1.64 1.83 2duqB1 LEU 109 HB3 0.23 0.08 0.05 -0.04 1.64 1.95 2duqB1 LEU 109 HG 0.12 -0.08 0.02 -0.04 1.64 1.66 2duqB1 LEU 109 HD13 0.16 0.01 -0.02 -0.04 0.93 1.04 2duqB1 LEU 109 HD23 0.12 0.01 0.01 -0.04 0.89 0.99 2duqB1 LYS 110 H -0.03 0.11 0.20 -0.55 8.42 8.14 2duqB1 LYS 110 HA 0.04 0.20 0.67 -0.75 4.32 4.48 2duqB1 LYS 110 HB2 -0.39 0.00 0.11 -0.04 1.87 1.55 2duqB1 LYS 110 HB3 -0.78 -0.02 0.07 -0.04 1.79 1.02 2duqB1 LYS 110 HG2 -0.75 0.02 -0.04 -0.04 1.46 0.65 2duqB1 LYS 110 HG3 -0.44 0.03 0.05 -0.04 1.46 1.06 2duqB1 LYS 110 HD2 -1.25 0.00 0.03 -0.04 1.69 0.43 2duqB1 LYS 110 HD3 -3.10 -0.01 0.01 -0.04 1.68 -1.45 2duqB1 LYS 110 HE2 -0.51 0.02 0.04 -0.04 2.99 2.50 2duqB1 LYS 110 HE3 -0.74 0.00 0.00 -0.04 2.99 2.21 2duqB1 ASP 111 H 0.06 0.08 0.12 -0.55 8.40 8.11 2duqB1 ASP 111 HA -0.25 0.41 1.01 -0.75 4.63 5.05 2duqB1 ASP 111 HB2 -0.01 0.07 0.21 -0.04 2.71 2.93 2duqB1 ASP 111 HB3 -0.10 0.00 0.10 -0.04 2.70 2.66 2duqB1 TRP 112 H -0.47 0.69 0.36 -0.55 7.97 8.00 2duqB1 TRP 112 HA 0.05 0.16 0.90 -0.75 4.62 4.98 2duqB1 TRP 112 HB2 0.05 -0.01 -0.01 -0.04 3.23 3.23 2duqB1 TRP 112 HB3 0.06 -0.02 -0.16 -0.04 3.23 3.07 2duqB1 TRP 112 HD1 0.05 -0.03 -0.54 -0.04 7.22 6.66 2duqB1 TRP 112 HE1 -0.20 0.11 -0.16 -0.04 10.20 9.91 2duqB1 TRP 112 HE3 0.06 -0.04 -0.48 -0.04 7.59 7.09 2duqB1 TRP 112 HZ2 -0.61 0.04 -0.12 -0.04 7.44 6.70 2duqB1 TRP 112 HZ3 0.09 0.01 -0.13 -0.04 7.13 7.05 2duqB1 TRP 112 HH2 0.04 -0.01 -0.17 -0.04 7.19 7.01 2duqB1 GLU 113 H 0.38 0.58 0.31 -0.55 8.60 9.32 2duqB1 GLU 113 HA 0.30 0.30 1.03 -0.75 4.29 5.16 2duqB1 GLU 113 HB2 0.10 -0.03 -0.10 -0.04 2.09 2.02 2duqB1 GLU 113 HB3 0.21 -0.04 0.10 -0.04 1.99 2.22 2duqB1 GLU 113 HG2 0.36 -0.01 -0.27 -0.04 2.34 2.38 2duqB1 GLU 113 HG3 0.08 0.06 -0.13 -0.04 2.34 2.31 2duqB1 MET 114 H 0.45 0.74 0.32 -0.55 8.47 9.43 2duqB1 MET 114 HA 0.12 0.22 0.98 -0.75 4.52 5.09 2duqB1 MET 114 HB2 -0.25 -0.01 0.01 -0.04 2.15 1.87 2duqB1 MET 114 HB3 0.18 -0.03 0.17 -0.04 2.03 2.31 2duqB1 MET 114 HG2 -0.13 0.01 -0.09 -0.04 2.63 2.38 2duqB1 MET 114 HG3 0.04 -0.02 -0.35 -0.04 2.56 2.20 2duqB1 MET 114 HE3 -0.75 0.06 -0.03 -0.04 2.10 1.33 2duqB1 HIS 115 H 0.33 0.74 0.36 -0.55 8.41 9.30 2duqB1 HIS 115 HA 0.19 0.22 1.06 -0.75 4.63 5.36 2duqB1 HIS 115 HB2 0.39 -0.00 0.20 -0.04 3.26 3.81 2duqB1 HIS 115 HB3 0.37 -0.01 -0.02 -0.04 3.20 3.49 2duqB1 HIS 115 HD2 0.12 -0.08 -0.66 -0.04 6.97 6.31 2duqB1 HIS 115 HE1 0.10 -0.00 -0.11 -0.04 7.75 7.69 2duqB1 VAL 116 H 0.31 0.85 0.39 -0.55 8.24 9.24 2duqB1 VAL 116 HA 0.22 0.31 1.24 -0.75 4.13 5.15 2duqB1 VAL 116 HB 0.17 -0.07 0.13 -0.04 2.12 2.31 2duqB1 VAL 116 HG13 0.11 0.00 -0.19 -0.04 0.97 0.85 2duqB1 VAL 116 HG23 0.05 0.00 -0.17 -0.04 0.95 0.80 2duqB1 HIS 117 H 0.32 0.56 0.30 -0.55 8.41 9.05 2duqB1 HIS 117 HA -0.13 0.23 0.97 -0.75 4.63 4.94 2duqB1 HIS 117 HB2 0.38 -0.01 0.06 -0.04 3.26 3.65 2duqB1 HIS 117 HB3 0.12 -0.08 0.24 -0.04 3.20 3.44 2duqB1 HIS 117 HD2 -0.59 0.31 0.14 -0.04 6.97 6.79 2duqB1 HIS 117 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.67 2duqB1 PHE 118 H -0.27 0.64 0.38 -0.55 8.34 8.54 2duqB1 PHE 118 HA -0.10 0.05 1.01 -0.75 4.62 4.82 2duqB1 PHE 118 HB2 -0.09 0.09 0.09 -0.04 3.15 3.19 2duqB1 PHE 118 HB3 -0.07 -0.04 -0.15 -0.04 3.06 2.76 2duqB1 PHE 118 HD2 -0.07 0.02 -0.21 -0.04 7.28 6.97 2duqB1 PHE 118 HE2 -0.25 -0.02 -0.31 -0.04 7.38 6.76 2duqB1 PHE 118 HZ -0.23 -0.03 -0.16 -0.04 7.32 6.86 2duqB1 LYS 119 H 0.09 0.66 0.27 -0.55 8.42 8.88 2duqB1 LYS 119 HA -0.14 0.16 0.72 -0.75 4.32 4.31 2duqB1 LYS 119 HB2 -0.19 0.03 -0.20 -0.04 1.87 1.46 2duqB1 LYS 119 HB3 -0.09 -0.07 0.02 -0.04 1.79 1.61 2duqB1 LYS 119 HG2 -0.08 -0.03 -0.19 -0.04 1.46 1.13 2duqB1 LYS 119 HG3 -0.19 0.09 0.07 -0.04 1.46 1.39 2duqB1 LYS 119 HD2 -0.28 0.01 -0.09 -0.04 1.69 1.29 2duqB1 LYS 119 HD3 -0.55 -0.06 -0.11 -0.04 1.68 0.92 2duqB1 LYS 119 HE2 -0.62 -0.03 -0.09 -0.04 2.99 2.21 2duqB1 LYS 119 HE3 -0.82 -0.06 -0.11 -0.04 2.99 1.95 2duqB1 VAL 120 H 0.17 0.31 0.14 -0.55 8.24 8.32 2duqB1 VAL 120 HA 0.04 0.38 1.00 -0.75 4.13 4.79 2duqB1 VAL 120 HB 0.47 -0.01 0.07 -0.04 2.12 2.61 2duqB1 VAL 120 HG13 0.11 0.00 -0.15 -0.04 0.97 0.89 2duqB1 VAL 120 HG23 0.32 -0.01 -0.12 -0.04 0.95 1.10 2duqB1 HIS 121 H -0.25 0.62 0.28 -0.55 8.41 8.51 2duqB1 HIS 121 HA -0.08 0.06 0.86 -0.75 4.63 4.71 2duqB1 HIS 121 HB2 -0.09 0.05 0.06 -0.04 3.26 3.24 2duqB1 HIS 121 HB3 -0.09 0.05 -0.18 -0.04 3.20 2.95 2duqB1 HIS 121 HD2 -0.13 -0.01 -0.47 -0.04 6.97 6.32 2duqB1 HIS 121 HE1 -0.18 -0.00 -0.08 -0.04 7.75 7.44 2duqB1 GLY 122 H -0.03 0.38 0.25 -0.55 8.43 8.49 2duqB1 GLY 122 HA2 -0.12 0.05 0.43 -0.51 4.01 3.86 2duqB1 GLY 122 HA3 -0.11 0.02 0.49 -0.51 4.01 3.90 2duqB1 THR 123 H -0.04 0.12 0.15 -0.55 8.28 7.97 2duqB1 THR 123 HA -0.01 0.20 0.58 -0.75 4.39 4.41 2duqB1 THR 123 HB -0.00 0.03 0.13 -0.04 4.32 4.43 2duqB1 THR 123 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 2duqB1 GLY 124 H 0.00 -0.05 -0.20 -0.55 8.43 7.63 2duqB1 GLY 124 HA2 0.03 -0.03 0.43 -0.51 4.01 3.92 2duqB1 GLY 124 HA3 0.07 0.21 0.28 -0.51 4.01 4.06 2duqB1 LYS 125 H 0.03 0.07 0.20 -0.55 8.42 8.17 2duqB1 LYS 125 HA 0.04 0.18 0.76 -0.75 4.32 4.55 2duqB1 LYS 125 HB2 0.02 -0.04 0.13 -0.04 1.87 1.94 2duqB1 LYS 125 HB3 0.02 -0.03 0.07 -0.04 1.79 1.81 2duqB1 LYS 125 HG2 0.01 0.02 0.02 -0.04 1.46 1.48 2duqB1 LYS 125 HG3 0.02 0.13 0.01 -0.04 1.46 1.57 2duqB1 LYS 125 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 2duqB1 LYS 125 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 2duqB1 LYS 125 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2duqB1 LYS 125 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2duqB1 LYS 126 H 0.05 0.14 0.13 -0.55 8.42 8.19 2duqB1 LYS 126 HA 0.06 0.07 0.34 -0.75 4.32 4.03 2duqB1 LYS 126 HB2 0.03 0.07 -0.13 -0.04 1.87 1.80 2duqB1 LYS 126 HB3 0.03 -0.00 0.17 -0.04 1.79 1.95 2duqB1 LYS 126 HG2 0.03 0.05 0.06 -0.04 1.46 1.55 2duqB1 LYS 126 HG3 0.03 -0.06 -0.04 -0.04 1.46 1.34 2duqB1 LYS 126 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.62 2duqB1 LYS 126 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 2duqB1 LYS 126 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 2duqB1 LYS 126 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2duqB1 ASN 127 H 0.03 0.09 0.18 -0.55 8.53 8.29 2duqB1 ASN 127 HA -0.03 0.23 0.68 -0.75 4.76 4.89 2duqB1 ASN 127 HB2 -0.00 -0.03 0.09 -0.04 2.88 2.90 2duqB1 ASN 127 HB3 -0.05 0.03 0.20 -0.04 2.79 2.93 2duqB1 ASN 127 HD21 -0.00 0.01 0.02 -0.04 7.03 7.01 2duqB1 ASN 127 HD22 -0.02 0.01 0.04 -0.04 7.74 7.72 2duqB1 LEU 128 H 0.03 0.48 -0.29 -0.55 8.37 8.03 2duqB1 LEU 128 HA -0.08 0.07 0.42 -0.75 4.35 4.00 2duqB1 LEU 128 HB2 0.02 0.10 0.22 -0.04 1.64 1.95 2duqB1 LEU 128 HB3 -0.02 -0.05 0.15 -0.04 1.64 1.68 2duqB1 LEU 128 HG 0.01 -0.04 0.06 -0.04 1.64 1.63 2duqB1 LEU 128 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2duqB1 LEU 128 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.75 2duqB1 HIS 129 H -0.33 0.71 0.19 -0.55 8.41 8.44 2duqB1 HIS 129 HA -0.02 -0.02 0.57 -0.75 4.63 4.41 2duqB1 HIS 129 HB2 0.02 0.01 0.00 -0.04 3.26 3.25 2duqB1 HIS 129 HB3 0.01 0.01 -0.19 -0.04 3.20 2.99 2duqB1 HIS 129 HD2 0.12 -0.14 -0.39 -0.04 6.97 6.52 2duqB1 HIS 129 HE1 0.04 0.06 -0.03 -0.04 7.75 7.77 2duqB1 GLY 130 H 0.15 0.46 -0.11 -0.55 8.43 8.38 2duqB1 GLY 130 HA2 0.30 0.01 0.09 -0.51 4.01 3.91 2duqB1 GLY 130 HA3 0.08 0.04 0.33 -0.51 4.01 3.95 2duqB1 ASP 131 H 0.24 0.70 0.40 -0.55 8.40 9.20 2duqB1 ASP 131 HA 0.28 0.01 0.40 -0.75 4.63 4.57 2duqB1 ASP 131 HB2 0.15 0.19 -0.05 -0.04 2.71 2.96 2duqB1 ASP 131 HB3 0.25 -0.02 -0.02 -0.04 2.70 2.87 2duqB1 GLY 132 H 0.15 0.27 0.26 -0.55 8.43 8.56 2duqB1 GLY 132 HA2 0.38 0.01 0.24 -0.51 4.01 4.13 2duqB1 GLY 132 HA3 0.28 0.33 1.02 -0.51 4.01 5.13 2duqB1 ILE 133 H -0.19 0.49 0.38 -0.55 8.25 8.37 2duqB1 ILE 133 HA -0.18 0.29 1.18 -0.75 4.18 4.72 2duqB1 ILE 133 HB -0.31 -0.07 0.11 -0.04 1.89 1.58 2duqB1 ILE 133 HG12 -0.05 0.08 -0.09 -0.04 1.49 1.38 2duqB1 ILE 133 HG13 0.06 -0.12 -0.25 -0.04 1.21 0.86 2duqB1 ILE 133 HG23 -0.26 0.01 -0.19 -0.04 0.93 0.45 2duqB1 ILE 133 HD13 -0.03 -0.02 -0.14 -0.04 0.88 0.65 2duqB1 ALA 134 H -0.15 0.79 0.42 -0.55 8.40 8.92 2duqB1 ALA 134 HA -0.54 0.25 1.03 -0.75 4.34 4.33 2duqB1 ALA 134 HB3 -0.42 -0.01 -0.07 -0.04 1.41 0.86 2duqB1 LEU 135 H -0.65 0.64 0.35 -0.55 8.37 8.18 2duqB1 LEU 135 HA -0.30 0.25 1.06 -0.75 4.35 4.61 2duqB1 LEU 135 HB2 -0.26 -0.07 0.11 -0.04 1.64 1.39 2duqB1 LEU 135 HB3 -0.11 0.05 0.11 -0.04 1.64 1.65 2duqB1 LEU 135 HG -0.33 -0.05 -0.21 -0.04 1.64 1.01 2duqB1 LEU 135 HD13 -0.19 -0.01 -0.09 -0.04 0.93 0.60 2duqB1 LEU 135 HD23 -0.16 0.02 -0.01 -0.04 0.89 0.71 2duqB1 TRP 136 H 0.04 0.62 0.35 -0.55 7.97 8.43 2duqB1 TRP 136 HA -0.04 0.30 1.00 -0.75 4.62 5.13 2duqB1 TRP 136 HB2 -0.31 -0.09 0.00 -0.04 3.23 2.80 2duqB1 TRP 136 HB3 0.21 0.05 -0.07 -0.04 3.23 3.38 2duqB1 TRP 136 HD1 -0.48 -0.04 -0.51 -0.04 7.22 6.14 2duqB1 TRP 136 HE1 -0.02 0.04 -0.23 -0.04 10.20 9.94 2duqB1 TRP 136 HE3 -0.30 0.11 -0.18 -0.04 7.59 7.18 2duqB1 TRP 136 HZ2 0.13 0.25 -0.19 -0.04 7.44 7.58 2duqB1 TRP 136 HZ3 -2.34 -0.06 -0.24 -0.04 7.13 4.45 2duqB1 TRP 136 HH2 -0.09 -0.08 -0.20 -0.04 7.19 6.77 2duqB1 TYR 137 H 0.36 0.63 0.16 -0.55 8.29 8.90 2duqB1 TYR 137 HA -0.11 0.29 0.40 -0.75 4.56 4.38 2duqB1 TYR 137 HB2 -0.22 0.02 0.03 -0.04 3.06 2.84 2duqB1 TYR 137 HB3 0.10 -0.08 0.16 -0.04 2.98 3.11 2duqB1 TYR 137 HD2 -0.83 -0.06 -0.13 -0.04 7.15 6.09 2duqB1 TYR 137 HE2 -0.35 0.07 -0.10 -0.04 6.85 6.43 2duqB1 THR 138 H -0.01 0.57 0.20 -0.55 8.28 8.49 2duqB1 THR 138 HA -0.16 0.28 1.21 -0.75 4.39 4.96 2duqB1 THR 138 HB -0.07 -0.15 0.12 -0.04 4.32 4.18 2duqB1 THR 138 HG23 0.35 -0.04 -0.34 -0.04 1.22 1.15 2duqB1 ARG 139 H -0.69 0.48 0.35 -0.55 8.46 8.04 2duqB1 ARG 139 HA -0.92 0.11 0.46 -0.75 4.34 3.24 2duqB1 ARG 139 HB2 -0.71 0.04 0.15 -0.04 1.90 1.34 2duqB1 ARG 139 HB3 -0.33 -0.10 0.18 -0.04 1.80 1.51 2duqB1 ARG 139 HG2 -0.21 0.04 0.06 -0.04 1.67 1.52 2duqB1 ARG 139 HG3 -0.15 0.03 0.03 -0.04 1.67 1.54 2duqB1 ARG 139 HD2 -0.25 -0.04 -0.15 -0.04 3.22 2.74 2duqB1 ARG 139 HD3 -0.19 -0.01 -0.10 -0.04 3.22 2.88 2duqB1 ASP 140 H -0.30 0.02 -0.04 -0.55 8.40 7.53 2duqB1 ASP 140 HA -0.33 0.18 0.68 -0.75 4.63 4.41 2duqB1 ASP 140 HB2 -0.28 -0.06 0.01 -0.04 2.71 2.34 2duqB1 ASP 140 HB3 -0.31 0.07 -0.02 -0.04 2.70 2.40 2duqB1 ARG 141 H -0.71 0.28 0.15 -0.55 8.46 7.63 2duqB1 ARG 141 HA -2.53 0.12 0.64 -0.75 4.34 1.81 2duqB1 ARG 141 HB2 -1.11 -0.07 -0.03 -0.04 1.90 0.66 2duqB1 ARG 141 HB3 -1.09 0.08 -0.15 -0.04 1.80 0.60 2duqB1 ARG 141 HG2 -2.10 0.12 -0.12 -0.04 1.67 -0.47 2duqB1 ARG 141 HG3 -1.16 -0.05 -0.01 -0.04 1.67 0.41 2duqB1 ARG 141 HD2 -0.57 -0.03 -0.48 -0.04 3.22 2.10 2duqB1 ARG 141 HD3 -0.44 0.03 -0.19 -0.04 3.22 2.57 2duqB1 LEU 142 H -2.39 0.14 -0.02 -0.55 8.37 5.54 2duqB1 LEU 142 HA -0.26 -0.00 0.15 -0.75 4.35 3.49 2duqB1 LEU 142 HB2 -0.33 0.14 -0.13 -0.04 1.64 1.28 2duqB1 LEU 142 HB3 -0.16 0.00 0.13 -0.04 1.64 1.57 2duqB1 LEU 142 HG -0.23 -0.05 -0.17 -0.04 1.64 1.15 2duqB1 LEU 142 HD13 -0.09 0.01 -0.09 -0.04 0.93 0.71 2duqB1 LEU 142 HD23 0.16 0.00 -0.25 -0.04 0.89 0.76 2duqB1 VAL 143 H -0.47 0.09 -0.41 -0.55 8.24 6.90 2duqB1 VAL 143 HA -0.14 0.24 0.79 -0.75 4.13 4.27 2duqB1 VAL 143 HB -0.25 -0.10 -0.03 -0.04 2.12 1.69 2duqB1 VAL 143 HG13 -0.10 0.02 -0.07 -0.04 0.97 0.78 2duqB1 VAL 143 HG23 -0.23 0.06 -0.19 -0.04 0.95 0.54 2duqB1 PRO 144 HA 0.04 0.22 0.60 -0.51 4.44 4.78 2duqB1 PRO 144 HB2 0.03 -0.00 -0.06 -0.04 2.28 2.21 2duqB1 PRO 144 HB3 0.05 0.02 0.03 -0.04 2.02 2.08 2duqB1 PRO 144 HG2 -0.01 0.01 -0.08 -0.04 2.03 1.91 2duqB1 PRO 144 HG3 0.01 0.02 -0.02 -0.04 2.03 2.01 2duqB1 PRO 144 HD2 -0.05 0.10 0.13 -0.04 3.68 3.82 2duqB1 PRO 144 HD3 -0.03 0.19 -0.08 -0.04 3.65 3.69 2duqB1 GLY 145 H 0.04 0.46 -0.40 -0.55 8.43 7.98 2duqB1 GLY 145 HA2 0.01 0.05 0.09 -0.51 4.01 3.65 2duqB1 GLY 145 HA3 0.02 0.07 0.14 -0.51 4.01 3.72 2duqB1 PRO 146 HA -0.04 0.12 0.33 -0.51 4.44 4.34 2duqB1 PRO 146 HB2 0.00 -0.03 0.04 -0.04 2.28 2.25 2duqB1 PRO 146 HB3 -0.01 0.05 0.04 -0.04 2.02 2.06 2duqB1 PRO 146 HG2 0.11 0.02 -0.05 -0.04 2.03 2.07 2duqB1 PRO 146 HG3 0.06 0.05 0.03 -0.04 2.03 2.12 2duqB1 PRO 146 HD2 0.07 0.06 0.10 -0.04 3.68 3.86 2duqB1 PRO 146 HD3 0.03 0.15 0.12 -0.04 3.65 3.91 2duqB1 VAL 147 H 0.12 0.72 -0.34 -0.55 8.24 8.19 2duqB1 VAL 147 HA -0.08 0.06 0.62 -0.75 4.13 3.98 2duqB1 VAL 147 HB 0.41 0.18 -0.15 -0.04 2.12 2.52 2duqB1 VAL 147 HG13 0.12 -0.01 -0.21 -0.04 0.97 0.83 2duqB1 VAL 147 HG23 0.35 -0.03 -0.14 -0.04 0.95 1.09 2duqB1 PHE 148 H -0.40 0.25 -0.03 -0.55 8.34 7.61 2duqB1 PHE 148 HA 0.03 0.00 0.09 -0.75 4.62 3.99 2duqB1 PHE 148 HB2 0.14 0.11 -0.19 -0.04 3.15 3.17 2duqB1 PHE 148 HB3 0.02 0.04 -0.09 -0.04 3.06 2.99 2duqB1 PHE 148 HD2 -0.16 0.03 -0.41 -0.04 7.28 6.70 2duqB1 PHE 148 HE2 -0.54 0.14 -0.20 -0.04 7.38 6.75 2duqB1 PHE 148 HZ 0.08 -0.00 -0.11 -0.04 7.32 7.25 2duqB1 GLY 149 H 0.07 0.09 -0.55 -0.55 8.43 7.48 2duqB1 GLY 149 HA2 0.07 0.04 0.28 -0.51 4.01 3.89 2duqB1 GLY 149 HA3 0.12 0.16 0.47 -0.51 4.01 4.25 2duqB1 SER 150 H 0.23 0.41 -0.67 -0.55 8.46 7.89 2duqB1 SER 150 HA 0.03 0.16 0.86 -0.75 4.49 4.78 2duqB1 SER 150 HB2 0.08 -0.01 -0.25 -0.04 3.95 3.73 2duqB1 SER 150 HB3 -0.28 0.06 -0.19 -0.04 3.93 3.48 2duqB1 LYS 151 H -0.16 0.41 -0.02 -0.55 8.42 8.10 2duqB1 LYS 151 HA 0.01 -0.05 0.03 -0.75 4.32 3.56 2duqB1 LYS 151 HB2 -0.02 0.02 -0.02 -0.04 1.87 1.81 2duqB1 LYS 151 HB3 -0.09 0.11 -0.12 -0.04 1.79 1.65 2duqB1 LYS 151 HG2 -0.21 -0.03 -0.07 -0.04 1.46 1.11 2duqB1 LYS 151 HG3 -0.01 -0.03 -0.33 -0.04 1.46 1.05 2duqB1 LYS 151 HD2 -0.10 -0.00 -0.09 -0.04 1.69 1.46 2duqB1 LYS 151 HD3 -0.13 -0.09 -0.10 -0.04 1.68 1.32 2duqB1 LYS 151 HE2 0.02 -0.06 -0.09 -0.04 2.99 2.82 2duqB1 LYS 151 HE3 0.06 0.07 -0.34 -0.04 2.99 2.74 2duqB1 ASP 152 H 0.09 0.08 0.11 -0.55 8.40 8.13 2duqB1 ASP 152 HA 0.40 0.07 0.64 -0.75 4.63 4.99 2duqB1 ASP 152 HB2 0.16 -0.02 0.10 -0.04 2.71 2.91 2duqB1 ASP 152 HB3 0.10 0.08 0.02 -0.04 2.70 2.86 2duqB1 ASN 153 H 0.07 0.05 0.17 -0.55 8.53 8.27 2duqB1 ASN 153 HA -0.14 0.28 0.32 -0.75 4.76 4.47 2duqB1 ASN 153 HB2 0.01 0.12 0.01 -0.04 2.88 2.98 2duqB1 ASN 153 HB3 -0.04 0.16 0.16 -0.04 2.79 3.02 2duqB1 ASN 153 HD21 0.02 -0.10 -0.10 -0.04 7.03 6.81 2duqB1 ASN 153 HD22 -0.02 0.23 -0.18 -0.04 7.74 7.72 2duqB1 PHE 154 H -0.23 -0.06 -0.29 -0.55 8.34 7.20 2duqB1 PHE 154 HA 0.02 0.15 0.27 -0.75 4.62 4.30 2duqB1 PHE 154 HB2 0.04 -0.01 -0.13 -0.04 3.15 3.00 2duqB1 PHE 154 HB3 -0.05 0.17 -0.20 -0.04 3.06 2.94 2duqB1 PHE 154 HD2 0.25 0.06 -0.38 -0.04 7.28 7.17 2duqB1 PHE 154 HE2 0.39 0.02 -0.25 -0.04 7.38 7.51 2duqB1 PHE 154 HZ 0.39 -0.03 -0.23 -0.04 7.32 7.41 2duqB1 HIS 155 H 0.28 0.12 0.12 -0.55 8.41 8.38 2duqB1 HIS 155 HA 0.11 0.26 0.82 -0.75 4.63 5.07 2duqB1 HIS 155 HB2 -0.09 -0.15 0.22 -0.04 3.26 3.20 2duqB1 HIS 155 HB3 0.14 0.11 0.09 -0.04 3.20 3.49 2duqB1 HIS 155 HD2 -0.02 -0.07 -0.03 -0.04 6.97 6.80 2duqB1 HIS 155 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 2duqB1 GLY 156 H 0.30 0.72 0.38 -0.55 8.43 9.29 2duqB1 GLY 156 HA2 0.44 0.04 0.41 -0.51 4.01 4.39 2duqB1 GLY 156 HA3 0.43 0.27 1.15 -0.51 4.01 5.36 2duqB1 LEU 157 H 0.37 0.73 0.36 -0.55 8.37 9.28 2duqB1 LEU 157 HA 0.20 0.24 0.79 -0.75 4.35 4.83 2duqB1 LEU 157 HB2 0.18 -0.01 0.00 -0.04 1.64 1.77 2duqB1 LEU 157 HB3 0.31 0.00 0.16 -0.04 1.64 2.07 2duqB1 LEU 157 HG 0.04 -0.02 -0.44 -0.04 1.64 1.18 2duqB1 LEU 157 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 2duqB1 LEU 157 HD23 0.17 -0.01 -0.16 -0.04 0.89 0.85 2duqB1 ALA 158 H -0.04 0.61 0.38 -0.55 8.40 8.80 2duqB1 ALA 158 HA -0.68 0.36 0.90 -0.75 4.34 4.17 2duqB1 ALA 158 HB3 -1.05 -0.02 -0.07 -0.04 1.41 0.22 2duqB1 ILE 159 H -0.68 0.69 0.27 -0.55 8.25 7.98 2duqB1 ILE 159 HA -0.40 0.27 1.01 -0.75 4.18 4.31 2duqB1 ILE 159 HB -0.30 -0.09 0.15 -0.04 1.89 1.61 2duqB1 ILE 159 HG12 -0.08 -0.01 -0.10 -0.04 1.49 1.26 2duqB1 ILE 159 HG13 -0.14 0.04 -0.16 -0.04 1.21 0.91 2duqB1 ILE 159 HG23 -0.19 0.00 -0.15 -0.04 0.93 0.56 2duqB1 ILE 159 HD13 -0.04 0.00 -0.25 -0.04 0.88 0.55 2duqB1 PHE 160 H -0.32 0.68 0.26 -0.55 8.34 8.40 2duqB1 PHE 160 HA -0.60 0.19 0.95 -0.75 4.62 4.41 2duqB1 PHE 160 HB2 -0.02 -0.02 0.10 -0.04 3.15 3.16 2duqB1 PHE 160 HB3 -0.28 0.00 -0.05 -0.04 3.06 2.68 2duqB1 PHE 160 HD2 -0.21 0.05 -0.19 -0.04 7.28 6.89 2duqB1 PHE 160 HE2 -0.09 0.03 -0.23 -0.04 7.38 7.06 2duqB1 PHE 160 HZ 0.19 -0.02 -0.19 -0.04 7.32 7.26 2duqB1 LEU 161 H -0.43 0.89 0.34 -0.55 8.37 8.62 2duqB1 LEU 161 HA 0.01 0.15 0.81 -0.75 4.35 4.56 2duqB1 LEU 161 HB2 -0.40 0.00 0.26 -0.04 1.64 1.46 2duqB1 LEU 161 HB3 -0.41 -0.04 0.06 -0.04 1.64 1.20 2duqB1 LEU 161 HG -0.45 0.02 -0.09 -0.04 1.64 1.08 2duqB1 LEU 161 HD13 -0.40 -0.01 -0.32 -0.04 0.93 0.15 2duqB1 LEU 161 HD23 -1.36 -0.01 -0.11 -0.04 0.89 -0.62 2duqB1 ASP 162 H 0.24 0.71 0.15 -0.55 8.40 8.95 2duqB1 ASP 162 HA 0.41 0.18 0.63 -0.75 4.63 5.10 2duqB1 ASP 162 HB2 0.43 -0.03 0.00 -0.04 2.71 3.07 2duqB1 ASP 162 HB3 0.45 0.05 0.21 -0.04 2.70 3.36 2duqB1 THR 163 H 0.45 0.51 0.18 -0.55 8.28 8.86 2duqB1 THR 163 HA 0.36 0.13 0.79 -0.75 4.39 4.92 2duqB1 THR 163 HB 0.42 0.05 -0.04 -0.04 4.32 4.70 2duqB1 THR 163 HG23 0.37 0.01 -0.22 -0.04 1.22 1.35 2duqB1 TYR 164 H 0.30 0.12 -0.01 -0.55 8.29 8.15 2duqB1 TYR 164 HA -0.22 0.35 0.97 -0.75 4.56 4.90 2duqB1 TYR 164 HB2 -0.02 0.22 0.09 -0.04 3.06 3.31 2duqB1 TYR 164 HB3 -0.01 -0.15 0.14 -0.04 2.98 2.92 2duqB1 TYR 164 HD2 -0.17 0.06 -0.00 -0.04 7.15 7.00 2duqB1 TYR 164 HE2 -0.11 -0.04 -0.06 -0.04 6.85 6.60 2duqB1 PRO 165 HA -1.27 -0.00 0.64 -0.51 4.44 3.30 2duqB1 PRO 165 HB2 -0.53 0.12 -0.02 -0.04 2.28 1.81 2duqB1 PRO 165 HB3 -1.05 0.04 -0.00 -0.04 2.02 0.96 2duqB1 PRO 165 HG2 -0.55 0.03 0.10 -0.04 2.03 1.56 2duqB1 PRO 165 HG3 -0.39 0.06 0.05 -0.04 2.03 1.70 2duqB1 PRO 165 HD2 -0.70 0.15 0.20 -0.04 3.68 3.29 2duqB1 PRO 165 HD3 -0.52 0.17 0.07 -0.04 3.65 3.32 2duqB1 ASN 166 H -0.42 0.19 0.15 -0.55 8.53 7.91 2duqB1 ASN 166 HA -0.27 0.11 0.53 -0.75 4.76 4.37 2duqB1 ASN 166 HB2 -0.24 -0.05 0.04 -0.04 2.88 2.58 2duqB1 ASN 166 HB3 -0.13 -0.04 0.08 -0.04 2.79 2.66 2duqB1 ASN 166 HD21 0.22 -0.05 -0.05 -0.04 7.03 7.10 2duqB1 ASN 166 HD22 0.10 -0.02 -0.01 -0.04 7.74 7.77 2duqB1 ASP 167 H -0.21 0.00 -0.15 -0.55 8.40 7.49 2duqB1 ASP 167 HA -0.08 0.13 0.72 -0.75 4.63 4.65 2duqB1 ASP 167 HB2 -0.07 -0.02 0.06 -0.04 2.71 2.63 2duqB1 ASP 167 HB3 -0.07 -0.01 0.09 -0.04 2.70 2.67 2duqB1 GLU 168 H -0.07 0.24 0.19 -0.55 8.60 8.42 2duqB1 GLU 168 HA -0.11 0.14 0.32 -0.75 4.29 3.89 2duqB1 GLU 168 HB2 -0.03 -0.06 0.11 -0.04 2.09 2.07 2duqB1 GLU 168 HB3 -0.04 0.02 0.06 -0.04 1.99 1.99 2duqB1 GLU 168 HG2 -0.03 -0.03 0.06 -0.04 2.34 2.31 2duqB1 GLU 168 HG3 -0.06 0.08 0.05 -0.04 2.34 2.37 2duqB1 THR 169 H -0.03 -0.01 -0.34 -0.55 8.28 7.34 2duqB1 THR 169 HA -0.02 0.23 0.49 -0.75 4.39 4.34 2duqB1 THR 169 HB 0.01 0.03 0.11 -0.04 4.32 4.43 2duqB1 THR 169 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.11 2duqB1 THR 170 H -0.04 0.35 -0.43 -0.55 8.28 7.62 2duqB1 THR 170 HA -0.03 0.01 0.49 -0.75 4.39 4.11 2duqB1 THR 170 HB -0.03 -0.04 0.07 -0.04 4.32 4.28 2duqB1 THR 170 HG23 0.04 0.08 -0.10 -0.04 1.22 1.20 2duqB1 GLU 171 H -0.03 0.07 0.17 -0.55 8.60 8.26 2duqB1 GLU 171 HA 0.00 0.25 0.77 -0.75 4.29 4.56 2duqB1 GLU 171 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.08 2duqB1 GLU 171 HB3 -0.00 -0.01 0.11 -0.04 1.99 2.05 2duqB1 GLU 171 HG2 0.00 0.09 0.02 -0.04 2.34 2.41 2duqB1 GLU 171 HG3 0.00 0.02 -0.05 -0.04 2.34 2.26 2duqB1 ARG 172 H -0.03 -0.07 -0.02 -0.55 8.46 7.79 2duqB1 ARG 172 HA -0.06 0.04 0.48 -0.75 4.34 4.04 2duqB1 ARG 172 HB2 -0.11 -0.09 0.06 -0.04 1.90 1.72 2duqB1 ARG 172 HB3 -0.33 0.07 -0.23 -0.04 1.80 1.27 2duqB1 ARG 172 HG2 -1.10 0.06 -0.07 -0.04 1.67 0.51 2duqB1 ARG 172 HG3 -0.29 0.00 -0.00 -0.04 1.67 1.35 2duqB1 ARG 172 HD2 -0.32 -0.01 -0.02 -0.04 3.22 2.83 2duqB1 ARG 172 HD3 -0.33 -0.05 -0.01 -0.04 3.22 2.79 2duqB1 VAL 173 H 0.02 0.11 0.14 -0.55 8.24 7.96 2duqB1 VAL 173 HA 0.12 0.13 0.71 -0.75 4.13 4.34 2duqB1 VAL 173 HB 0.05 -0.07 0.12 -0.04 2.12 2.18 2duqB1 VAL 173 HG13 0.06 0.03 -0.09 -0.04 0.97 0.92 2duqB1 VAL 173 HG23 0.04 0.01 0.00 -0.04 0.95 0.96 2duqB1 PHE 174 H 0.30 0.16 0.07 -0.55 8.34 8.32 2duqB1 PHE 174 HA 0.11 0.11 0.46 -0.75 4.62 4.55 2duqB1 PHE 174 HB2 0.01 0.02 -0.03 -0.04 3.15 3.11 2duqB1 PHE 174 HB3 0.07 0.06 -0.13 -0.04 3.06 3.02 2duqB1 PHE 174 HD2 0.04 0.12 -0.36 -0.04 7.28 7.04 2duqB1 PHE 174 HE2 -0.02 -0.02 -0.16 -0.04 7.38 7.13 2duqB1 PHE 174 HZ -0.11 -0.04 -0.07 -0.04 7.32 7.05 2duqB1 PRO 175 HA 0.29 0.17 0.49 -0.51 4.44 4.88 2duqB1 PRO 175 HB2 -0.49 0.11 0.05 -0.04 2.28 1.92 2duqB1 PRO 175 HB3 -0.18 -0.00 -0.07 -0.04 2.02 1.72 2duqB1 PRO 175 HG2 -0.86 -0.21 0.18 -0.04 2.03 1.10 2duqB1 PRO 175 HG3 -0.18 0.04 0.07 -0.04 2.03 1.93 2duqB1 PRO 175 HD2 -0.16 0.09 0.28 -0.04 3.68 3.86 2duqB1 PRO 175 HD3 -0.03 0.15 0.39 -0.04 3.65 4.12 2duqB1 TYR 176 H 0.16 0.59 0.33 -0.55 8.29 8.82 2duqB1 TYR 176 HA -0.14 0.27 1.18 -0.75 4.56 5.11 2duqB1 TYR 176 HB2 -1.04 0.02 -0.16 -0.04 3.06 1.84 2duqB1 TYR 176 HB3 -0.47 -0.08 0.06 -0.04 2.98 2.46 2duqB1 TYR 176 HD2 -0.18 0.04 -0.24 -0.04 7.15 6.74 2duqB1 TYR 176 HE2 -0.07 -0.03 -0.16 -0.04 6.85 6.54 2duqB1 ILE 177 H -0.44 0.72 0.36 -0.55 8.25 8.35 2duqB1 ILE 177 HA -0.01 0.42 1.14 -0.75 4.18 4.98 2duqB1 ILE 177 HB -0.14 -0.03 0.11 -0.04 1.89 1.79 2duqB1 ILE 177 HG12 0.02 0.00 -0.04 -0.04 1.49 1.42 2duqB1 ILE 177 HG13 0.14 -0.04 -0.17 -0.04 1.21 1.11 2duqB1 ILE 177 HG23 -0.11 -0.00 -0.16 -0.04 0.93 0.62 2duqB1 ILE 177 HD13 0.06 -0.01 -0.14 -0.04 0.88 0.76 2duqB1 SER 178 H 0.04 0.53 0.41 -0.55 8.46 8.90 2duqB1 SER 178 HA 0.02 0.25 1.10 -0.75 4.49 5.11 2duqB1 SER 178 HB2 0.23 0.06 0.15 -0.04 3.95 4.34 2duqB1 SER 178 HB3 0.40 -0.02 -0.18 -0.04 3.93 4.08 2duqB1 VAL 179 H 0.04 0.45 0.41 -0.55 8.24 8.59 2duqB1 VAL 179 HA -0.19 0.35 1.16 -0.75 4.13 4.70 2duqB1 VAL 179 HB -0.03 0.04 0.06 -0.04 2.12 2.15 2duqB1 VAL 179 HG13 -0.09 0.00 -0.10 -0.04 0.97 0.75 2duqB1 VAL 179 HG23 0.01 -0.01 0.03 -0.04 0.95 0.93 2duqB1 MET 180 H -0.12 0.62 0.35 -0.55 8.47 8.78 2duqB1 MET 180 HA 0.14 0.16 0.78 -0.75 4.52 4.84 2duqB1 MET 180 HB2 0.37 0.02 -0.24 -0.04 2.15 2.26 2duqB1 MET 180 HB3 0.18 -0.05 -0.02 -0.04 2.03 2.10 2duqB1 MET 180 HG2 0.41 -0.02 -0.34 -0.04 2.63 2.63 2duqB1 MET 180 HG3 0.25 0.21 -0.05 -0.04 2.56 2.92 2duqB1 MET 180 HE3 0.12 -0.00 -0.33 -0.04 2.10 1.85 2duqB1 VAL 181 H 0.12 0.28 0.13 -0.55 8.24 8.22 2duqB1 VAL 181 HA 0.20 0.36 0.96 -0.75 4.13 4.89 2duqB1 VAL 181 HB 0.08 -0.03 -0.02 -0.04 2.12 2.12 2duqB1 VAL 181 HG13 0.10 0.03 -0.29 -0.04 0.97 0.77 2duqB1 VAL 181 HG23 0.08 -0.01 -0.22 -0.04 0.95 0.75 2duqB1 ASN 182 H 0.18 0.61 0.25 -0.55 8.53 9.03 2duqB1 ASN 182 HA -0.08 0.07 0.86 -0.75 4.76 4.85 2duqB1 ASN 182 HB2 -0.42 -0.04 -0.28 -0.04 2.88 2.11 2duqB1 ASN 182 HB3 -0.46 0.15 -0.06 -0.04 2.79 2.37 2duqB1 ASN 182 HD21 -0.47 0.47 -0.01 -0.04 7.03 6.99 2duqB1 ASN 182 HD22 -1.78 -0.09 -0.14 -0.04 7.74 5.69 2duqB1 ASN 183 H -0.08 0.10 0.19 -0.55 8.53 8.19 2duqB1 ASN 183 HA 0.05 0.20 0.98 -0.75 4.76 5.24 2duqB1 ASN 183 HB2 0.06 0.01 0.25 -0.04 2.88 3.17 2duqB1 ASN 183 HB3 0.04 0.36 0.15 -0.04 2.79 3.30 2duqB1 ASN 183 HD21 -0.00 -0.03 0.04 -0.04 7.03 6.99 2duqB1 ASN 183 HD22 0.03 0.09 0.05 -0.04 7.74 7.87 2duqB1 GLY 184 H -0.36 0.15 -0.25 -0.55 8.43 7.42 2duqB1 GLY 184 HA2 -0.56 0.25 -0.04 -0.51 4.01 3.15 2duqB1 GLY 184 HA3 -0.60 0.18 0.61 -0.51 4.01 3.69 2duqB1 SER 185 H -0.13 -0.01 -0.31 -0.55 8.46 7.46 2duqB1 SER 185 HA -0.06 0.16 0.35 -0.75 4.49 4.19 2duqB1 SER 185 HB2 -0.03 0.01 0.07 -0.04 3.95 3.95 2duqB1 SER 185 HB3 -0.03 0.06 0.02 -0.04 3.93 3.93 2duqB1 LEU 186 H -0.14 -0.04 -0.19 -0.55 8.37 7.44 2duqB1 LEU 186 HA -0.03 0.17 0.68 -0.75 4.35 4.42 2duqB1 LEU 186 HB2 -0.11 -0.05 -0.02 -0.04 1.64 1.42 2duqB1 LEU 186 HB3 0.01 0.04 -0.05 -0.04 1.64 1.59 2duqB1 LEU 186 HG -0.06 -0.14 0.02 -0.04 1.64 1.42 2duqB1 LEU 186 HD13 0.01 0.05 0.05 -0.04 0.93 1.00 2duqB1 LEU 186 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.81 2duqB1 SER 187 H 0.03 0.23 0.13 -0.55 8.46 8.30 2duqB1 SER 187 HA 0.07 0.03 0.88 -0.75 4.49 4.72 2duqB1 SER 187 HB2 0.03 0.10 -0.03 -0.04 3.95 4.01 2duqB1 SER 187 HB3 0.04 0.01 0.06 -0.04 3.93 3.99 2duqB1 TYR 188 H 0.32 0.11 0.04 -0.55 8.29 8.22 2duqB1 TYR 188 HA 0.16 0.08 0.56 -0.75 4.56 4.60 2duqB1 TYR 188 HB2 0.40 0.08 -0.03 -0.04 3.06 3.47 2duqB1 TYR 188 HB3 0.22 -0.02 0.06 -0.04 2.98 3.20 2duqB1 TYR 188 HD2 0.08 0.02 -0.18 -0.04 7.15 7.03 2duqB1 TYR 188 HE2 -0.14 0.07 -0.22 -0.04 6.85 6.52 2duqB1 ASP 189 H -0.22 0.17 0.08 -0.55 8.40 7.89 2duqB1 ASP 189 HA -0.09 0.19 0.68 -0.75 4.63 4.65 2duqB1 ASP 189 HB2 -0.01 0.17 0.04 -0.04 2.71 2.86 2duqB1 ASP 189 HB3 -0.08 -0.12 0.15 -0.04 2.70 2.60 2duqB1 HIS 190 H -0.03 0.35 0.09 -0.55 8.41 8.28 2duqB1 HIS 190 HA -0.36 0.07 0.25 -0.75 4.63 3.84 2duqB1 HIS 190 HB2 0.07 0.11 0.07 -0.04 3.26 3.46 2duqB1 HIS 190 HB3 -0.03 -0.01 0.12 -0.04 3.20 3.24 2duqB1 HIS 190 HD2 -0.01 0.00 -0.14 -0.04 6.97 6.78 2duqB1 HIS 190 HE1 -0.16 -0.00 -0.02 -0.04 7.75 7.52 2duqB1 SER 191 H -0.00 0.12 -0.11 -0.55 8.46 7.92 2duqB1 SER 191 HA -0.07 0.13 0.33 -0.75 4.49 4.12 2duqB1 SER 191 HB2 -0.00 0.09 0.08 -0.04 3.95 4.08 2duqB1 SER 191 HB3 0.03 0.00 0.08 -0.04 3.93 4.00 2duqB1 LYS 192 H -0.14 0.23 -0.59 -0.55 8.42 7.36 2duqB1 LYS 192 HA -0.07 0.22 0.83 -0.75 4.32 4.55 2duqB1 LYS 192 HB2 0.00 -0.05 0.04 -0.04 1.87 1.83 2duqB1 LYS 192 HB3 0.03 -0.00 0.15 -0.04 1.79 1.92 2duqB1 LYS 192 HG2 0.01 -0.08 -0.33 -0.04 1.46 1.02 2duqB1 LYS 192 HG3 0.12 0.03 -0.06 -0.04 1.46 1.51 2duqB1 LYS 192 HD2 0.11 0.01 -0.01 -0.04 1.69 1.76 2duqB1 LYS 192 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 2duqB1 LYS 192 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2duqB1 LYS 192 HE3 0.00 0.10 -0.12 -0.04 2.99 2.93 2duqB1 ASP 193 H -0.22 0.53 -0.13 -0.55 8.40 8.03 2duqB1 ASP 193 HA -0.05 0.09 0.32 -0.75 4.63 4.23 2duqB1 ASP 193 HB2 0.04 0.13 0.09 -0.04 2.71 2.93 2duqB1 ASP 193 HB3 0.25 0.05 0.16 -0.04 2.70 3.12 2duqB1 GLY 194 H -0.37 0.44 -0.25 -0.55 8.43 7.71 2duqB1 GLY 194 HA2 -0.23 -0.15 0.24 -0.51 4.01 3.36 2duqB1 GLY 194 HA3 0.01 0.08 0.23 -0.51 4.01 3.82 2duqB1 ARG 195 H -0.17 0.33 -0.39 -0.55 8.46 7.68 2duqB1 ARG 195 HA -0.27 0.12 0.28 -0.75 4.34 3.71 2duqB1 ARG 195 HB2 -0.36 0.15 0.11 -0.04 1.90 1.75 2duqB1 ARG 195 HB3 -0.68 -0.10 0.10 -0.04 1.80 1.08 2duqB1 ARG 195 HG2 -0.90 -0.03 -0.02 -0.04 1.67 0.68 2duqB1 ARG 195 HG3 -1.66 0.03 -0.20 -0.04 1.67 -0.21 2duqB1 ARG 195 HD2 -0.46 0.03 0.04 -0.04 3.22 2.79 2duqB1 ARG 195 HD3 -0.40 -0.00 0.01 -0.04 3.22 2.79 2duqB1 TRP 196 H -0.02 -0.02 -0.25 -0.55 7.97 7.14 2duqB1 TRP 196 HA 0.01 0.24 0.49 -0.75 4.62 4.61 2duqB1 TRP 196 HB2 -0.01 -0.06 0.03 -0.04 3.23 3.15 2duqB1 TRP 196 HB3 -0.00 0.06 0.12 -0.04 3.23 3.37 2duqB1 TRP 196 HD1 -0.03 -0.06 -0.00 -0.04 7.22 7.08 2duqB1 TRP 196 HE1 -0.02 -0.01 -0.02 -0.04 10.20 10.11 2duqB1 TRP 196 HE3 0.00 0.06 0.01 -0.04 7.59 7.62 2duqB1 TRP 196 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.35 2duqB1 TRP 196 HZ3 0.01 0.03 -0.02 -0.04 7.13 7.11 2duqB1 TRP 196 HH2 -0.00 0.00 -0.02 -0.04 7.19 7.13 2duqB1 THR 197 H 0.11 0.22 -0.32 -0.55 8.28 7.75 2duqB1 THR 197 HA 0.13 0.23 0.90 -0.75 4.39 4.89 2duqB1 THR 197 HB 0.18 -0.02 0.01 -0.04 4.32 4.45 2duqB1 THR 197 HG23 0.12 0.00 -0.13 -0.04 1.22 1.17 2duqB1 GLU 198 H 0.09 0.17 -0.07 -0.55 8.60 8.24 2duqB1 GLU 198 HA 0.18 0.13 0.60 -0.75 4.29 4.44 2duqB1 GLU 198 HB2 0.15 -0.04 0.11 -0.04 2.09 2.27 2duqB1 GLU 198 HB3 0.16 0.05 0.05 -0.04 1.99 2.21 2duqB1 GLU 198 HG2 -0.04 0.25 0.08 -0.04 2.34 2.59 2duqB1 GLU 198 HG3 0.04 -0.03 -0.37 -0.04 2.34 1.94 2duqB1 LEU 199 H 0.09 0.49 0.39 -0.55 8.37 8.79 2duqB1 LEU 199 HA 0.07 0.20 0.84 -0.75 4.35 4.70 2duqB1 LEU 199 HB2 0.05 -0.07 0.07 -0.04 1.64 1.66 2duqB1 LEU 199 HB3 0.06 0.00 0.03 -0.04 1.64 1.69 2duqB1 LEU 199 HG 0.08 0.02 0.01 -0.04 1.64 1.70 2duqB1 LEU 199 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.81 2duqB1 LEU 199 HD23 0.06 0.03 -0.04 -0.04 0.89 0.89 2duqB1 ALA 200 H 0.07 0.18 0.32 -0.55 8.40 8.42 2duqB1 ALA 200 HA 0.06 0.15 0.60 -0.75 4.34 4.39 2duqB1 ALA 200 HB3 0.02 0.03 0.01 -0.04 1.41 1.44 2duqB1 GLY 201 H 0.04 0.35 0.30 -0.55 8.43 8.57 2duqB1 GLY 201 HA2 -0.11 0.12 0.69 -0.51 4.01 4.20 2duqB1 GLY 201 HA3 0.03 0.01 0.45 -0.51 4.01 3.99 2duqB1 CYS 202 H -0.76 0.62 0.42 -0.55 8.50 8.23 2duqB1 CYS 202 HA -0.22 0.05 0.61 -0.75 4.58 4.27 2duqB1 CYS 202 HB2 -0.10 0.02 0.25 -0.04 2.97 3.10 2duqB1 CYS 202 HB3 -0.12 0.21 -0.05 -0.04 2.97 2.97 2duqB1 THR 203 H -0.10 0.10 0.22 -0.55 8.28 7.95 2duqB1 THR 203 HA -0.12 0.29 1.04 -0.75 4.39 4.85 2duqB1 THR 203 HB 0.00 -0.09 0.13 -0.04 4.32 4.32 2duqB1 THR 203 HG23 0.01 0.05 -0.17 -0.04 1.22 1.07 2duqB1 ALA 204 H -0.04 0.71 0.17 -0.55 8.40 8.70 2duqB1 ALA 204 HA 0.05 0.07 0.65 -0.75 4.34 4.35 2duqB1 ALA 204 HB3 0.19 0.00 -0.17 -0.04 1.41 1.39 2duqB1 ASP 205 H 0.06 0.17 0.01 -0.55 8.40 8.09 2duqB1 ASP 205 HA -0.11 0.14 0.57 -0.75 4.63 4.48 2duqB1 ASP 205 HB2 0.00 0.01 0.02 -0.04 2.71 2.71 2duqB1 ASP 205 HB3 0.03 -0.02 0.19 -0.04 2.70 2.86 2duqB1 PHE 206 H -0.49 0.24 0.13 -0.55 8.34 7.67 2duqB1 PHE 206 HA 0.04 0.28 0.96 -0.75 4.62 5.16 2duqB1 PHE 206 HB2 0.28 -0.01 0.05 -0.04 3.15 3.43 2duqB1 PHE 206 HB3 0.22 -0.04 -0.19 -0.04 3.06 3.02 2duqB1 PHE 206 HD2 0.18 -0.03 -0.33 -0.04 7.28 7.07 2duqB1 PHE 206 HE2 0.09 -0.03 -0.19 -0.04 7.38 7.21 2duqB1 PHE 206 HZ 0.08 -0.02 -0.38 -0.04 7.32 6.95 2duqB1 ARG 207 H -0.19 0.05 0.05 -0.55 8.46 7.82 2duqB1 ARG 207 HA 0.14 0.21 0.66 -0.75 4.34 4.59 2duqB1 ARG 207 HB2 -0.17 0.01 0.08 -0.04 1.90 1.77 2duqB1 ARG 207 HB3 -0.14 0.03 -0.07 -0.04 1.80 1.58 2duqB1 ARG 207 HG2 0.06 -0.02 -0.08 -0.04 1.67 1.59 2duqB1 ARG 207 HG3 -0.28 -0.06 -0.02 -0.04 1.67 1.27 2duqB1 ARG 207 HD2 -0.10 -0.03 -0.12 -0.04 3.22 2.94 2duqB1 ARG 207 HD3 -0.45 0.08 -0.07 -0.04 3.22 2.74 2duqB1 ASN 208 H 0.02 0.51 0.43 -0.55 8.53 8.93 2duqB1 ASN 208 HA -0.03 -0.02 0.41 -0.75 4.76 4.37 2duqB1 ASN 208 HB2 -0.06 0.11 -0.28 -0.04 2.88 2.61 2duqB1 ASN 208 HB3 -0.05 -0.00 0.21 -0.04 2.79 2.91 2duqB1 ASN 208 HD21 -0.07 0.12 0.05 -0.04 7.03 7.09 2duqB1 ASN 208 HD22 -0.07 0.03 -0.03 -0.04 7.74 7.62 2duqB1 ARG 209 H -0.11 0.11 -0.12 -0.55 8.46 7.78 2duqB1 ARG 209 HA -0.19 0.15 0.81 -0.75 4.34 4.36 2duqB1 ARG 209 HB2 -0.29 0.07 0.06 -0.04 1.90 1.70 2duqB1 ARG 209 HB3 -0.62 -0.04 0.06 -0.04 1.80 1.16 2duqB1 ARG 209 HG2 -0.05 -0.02 -0.49 -0.04 1.67 1.07 2duqB1 ARG 209 HG3 -0.04 0.06 0.03 -0.04 1.67 1.68 2duqB1 ARG 209 HD2 -0.07 0.10 -0.24 -0.04 3.22 2.96 2duqB1 ARG 209 HD3 -0.01 0.04 -0.15 -0.04 3.22 3.05 2duqB1 ASP 210 H -0.33 0.16 0.14 -0.55 8.40 7.83 2duqB1 ASP 210 HA -0.13 0.09 0.32 -0.75 4.63 4.15 2duqB1 ASP 210 HB2 -0.02 0.00 0.09 -0.04 2.71 2.75 2duqB1 ASP 210 HB3 -0.01 -0.01 0.17 -0.04 2.70 2.80 2duqB1 HIS 211 H -0.56 0.31 -0.67 -0.55 8.41 6.95 2duqB1 HIS 211 HA -0.06 0.09 0.64 -0.75 4.63 4.56 2duqB1 HIS 211 HB2 -0.05 -0.06 0.03 -0.04 3.26 3.14 2duqB1 HIS 211 HB3 -0.04 0.08 -0.17 -0.04 3.20 3.03 2duqB1 HIS 211 HD2 -0.07 0.31 -0.39 -0.04 6.97 6.77 2duqB1 HIS 211 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.65 2duqB1 ASP 212 H 0.03 0.07 0.11 -0.55 8.40 8.06 2duqB1 ASP 212 HA -0.19 0.08 0.37 -0.75 4.63 4.13 2duqB1 ASP 212 HB2 -0.12 -0.05 0.09 -0.04 2.71 2.59 2duqB1 ASP 212 HB3 -1.09 0.04 0.02 -0.04 2.70 1.63 2duqB1 THR 213 H -0.51 0.25 0.33 -0.55 8.28 7.80 2duqB1 THR 213 HA -0.20 0.26 1.15 -0.75 4.39 4.85 2duqB1 THR 213 HB -0.49 -0.05 0.08 -0.04 4.32 3.82 2duqB1 THR 213 HG23 -0.10 0.05 0.08 -0.04 1.22 1.21 2duqB1 PHE 214 H 0.08 0.59 0.38 -0.55 8.34 8.85 2duqB1 PHE 214 HA 0.13 0.34 1.28 -0.75 4.62 5.62 2duqB1 PHE 214 HB2 -0.10 -0.09 -0.02 -0.04 3.15 2.90 2duqB1 PHE 214 HB3 0.26 0.03 -0.00 -0.04 3.06 3.31 2duqB1 PHE 214 HD2 -0.08 0.06 -0.13 -0.04 7.28 7.09 2duqB1 PHE 214 HE2 -0.26 -0.00 -0.11 -0.04 7.38 6.96 2duqB1 PHE 214 HZ -0.38 0.00 -0.07 -0.04 7.32 6.83 2duqB1 LEU 215 H 0.53 0.61 0.43 -0.55 8.37 9.40 2duqB1 LEU 215 HA 0.41 0.22 0.95 -0.75 4.35 5.17 2duqB1 LEU 215 HB2 0.19 0.00 -0.05 -0.04 1.64 1.74 2duqB1 LEU 215 HB3 0.17 -0.01 0.10 -0.04 1.64 1.85 2duqB1 LEU 215 HG -0.00 0.09 -0.00 -0.04 1.64 1.68 2duqB1 LEU 215 HD13 -0.22 -0.01 -0.12 -0.04 0.93 0.54 2duqB1 LEU 215 HD23 -0.02 -0.02 -0.34 -0.04 0.89 0.47 2duqB1 ALA 216 H -0.15 0.65 0.36 -0.55 8.40 8.72 2duqB1 ALA 216 HA -0.15 0.34 1.11 -0.75 4.34 4.89 2duqB1 ALA 216 HB3 -1.29 -0.03 -0.05 -0.04 1.41 -0.00 2duqB1 VAL 217 H 0.06 0.72 0.32 -0.55 8.24 8.79 2duqB1 VAL 217 HA -0.03 0.31 1.12 -0.75 4.13 4.77 2duqB1 VAL 217 HB 0.32 -0.07 0.15 -0.04 2.12 2.48 2duqB1 VAL 217 HG13 0.16 0.00 -0.16 -0.04 0.97 0.93 2duqB1 VAL 217 HG23 0.03 -0.00 -0.16 -0.04 0.95 0.78 2duqB1 ARG 218 H -0.09 0.74 0.35 -0.55 8.46 8.90 2duqB1 ARG 218 HA -0.10 0.22 1.14 -0.75 4.34 4.84 2duqB1 ARG 218 HB2 -0.13 -0.05 -0.03 -0.04 1.90 1.65 2duqB1 ARG 218 HB3 -0.13 -0.05 0.12 -0.04 1.80 1.70 2duqB1 ARG 218 HG2 -0.18 0.04 -0.21 -0.04 1.67 1.27 2duqB1 ARG 218 HG3 -0.11 0.02 -0.03 -0.04 1.67 1.51 2duqB1 ARG 218 HD2 -0.11 -0.02 -0.09 -0.04 3.22 2.95 2duqB1 ARG 218 HD3 -0.12 -0.01 -0.10 -0.04 3.22 2.95 2duqB1 TYR 219 H -0.60 0.69 0.34 -0.55 8.29 8.17 2duqB1 TYR 219 HA -0.40 0.40 0.87 -0.75 4.56 4.67 2duqB1 TYR 219 HB2 -0.86 -0.00 -0.14 -0.04 3.06 2.02 2duqB1 TYR 219 HB3 -2.24 -0.03 0.06 -0.04 2.98 0.73 2duqB1 TYR 219 HD2 -0.34 0.04 -0.19 -0.04 7.15 6.62 2duqB1 TYR 219 HE2 0.06 0.10 -0.14 -0.04 6.85 6.82 2duqB1 SER 220 H -0.51 0.55 0.19 -0.55 8.46 8.14 2duqB1 SER 220 HA -0.45 0.16 0.69 -0.75 4.49 4.13 2duqB1 SER 220 HB2 -0.24 0.04 -0.12 -0.04 3.95 3.59 2duqB1 SER 220 HB3 -0.21 0.00 -0.03 -0.04 3.93 3.64 2duqB1 ARG 221 H -0.13 0.24 0.13 -0.55 8.46 8.15 2duqB1 ARG 221 HA 0.05 0.07 0.37 -0.75 4.34 4.07 2duqB1 ARG 221 HB2 -0.11 0.07 -0.18 -0.04 1.90 1.64 2duqB1 ARG 221 HB3 -0.05 0.01 0.20 -0.04 1.80 1.92 2duqB1 ARG 221 HG2 -0.10 0.03 0.07 -0.04 1.67 1.63 2duqB1 ARG 221 HG3 -0.18 -0.06 -0.06 -0.04 1.67 1.33 2duqB1 ARG 221 HD2 -0.27 0.17 0.01 -0.04 3.22 3.08 2duqB1 ARG 221 HD3 -0.14 -0.03 -0.02 -0.04 3.22 2.99 2duqB1 GLY 222 H -0.37 0.10 -0.25 -0.55 8.43 7.37 2duqB1 GLY 222 HA2 0.06 0.43 0.38 -0.51 4.01 4.38 2duqB1 GLY 222 HA3 0.00 -0.01 0.40 -0.51 4.01 3.89 2duqB1 ARG 223 H -0.18 0.60 -0.37 -0.55 8.46 7.95 2duqB1 ARG 223 HA -0.01 0.25 1.04 -0.75 4.34 4.86 2duqB1 ARG 223 HB2 -0.07 0.01 0.04 -0.04 1.90 1.84 2duqB1 ARG 223 HB3 -0.12 -0.00 0.12 -0.04 1.80 1.76 2duqB1 ARG 223 HG2 -0.05 -0.02 -0.32 -0.04 1.67 1.23 2duqB1 ARG 223 HG3 -0.03 0.01 -0.15 -0.04 1.67 1.45 2duqB1 ARG 223 HD2 -0.05 0.00 -0.06 -0.04 3.22 3.06 2duqB1 ARG 223 HD3 -0.07 -0.03 -0.10 -0.04 3.22 2.98 2duqB1 LEU 224 H 0.04 0.73 0.33 -0.55 8.37 8.92 2duqB1 LEU 224 HA 0.04 0.36 1.04 -0.75 4.35 5.03 2duqB1 LEU 224 HB2 0.12 -0.01 -0.06 -0.04 1.64 1.66 2duqB1 LEU 224 HB3 0.05 -0.02 0.14 -0.04 1.64 1.76 2duqB1 LEU 224 HG -0.01 -0.04 -0.35 -0.04 1.64 1.20 2duqB1 LEU 224 HD13 -0.03 0.05 -0.10 -0.04 0.93 0.81 2duqB1 LEU 224 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 2duqB1 THR 225 H -0.07 0.63 0.31 -0.55 8.28 8.60 2duqB1 THR 225 HA -0.05 0.25 0.98 -0.75 4.39 4.83 2duqB1 THR 225 HB -0.11 -0.09 0.09 -0.04 4.32 4.16 2duqB1 THR 225 HG23 -0.09 0.01 -0.07 -0.04 1.22 1.02 2duqB1 VAL 226 H -0.05 0.46 0.29 -0.55 8.24 8.38 2duqB1 VAL 226 HA -0.10 0.43 1.13 -0.75 4.13 4.84 2duqB1 VAL 226 HB -0.06 -0.10 0.10 -0.04 2.12 2.02 2duqB1 VAL 226 HG13 -0.06 0.02 -0.09 -0.04 0.97 0.80 2duqB1 VAL 226 HG23 -0.05 -0.00 -0.15 -0.04 0.95 0.70 2duqB1 MET 227 H -0.19 0.48 0.30 -0.55 8.47 8.51 2duqB1 MET 227 HA 0.03 0.24 0.89 -0.75 4.52 4.93 2duqB1 MET 227 HB2 -0.41 -0.07 -0.07 -0.04 2.15 1.57 2duqB1 MET 227 HB3 0.15 0.04 -0.06 -0.04 2.03 2.11 2duqB1 MET 227 HG2 -0.08 0.05 -0.44 -0.04 2.63 2.11 2duqB1 MET 227 HG3 -0.27 -0.01 -0.25 -0.04 2.56 1.99 2duqB1 MET 227 HE3 -0.11 0.00 -0.14 -0.04 2.10 1.81 2duqB1 THR 228 H 0.24 0.56 0.31 -0.55 8.28 8.84 2duqB1 THR 228 HA 0.43 0.27 1.16 -0.75 4.39 5.50 2duqB1 THR 228 HB 0.24 0.01 0.07 -0.04 4.32 4.59 2duqB1 THR 228 HG23 0.15 0.01 -0.17 -0.04 1.22 1.16 2duqB1 ASP 229 H 0.29 0.73 0.22 -0.55 8.40 9.10 2duqB1 ASP 229 HA -0.05 0.16 0.77 -0.75 4.63 4.75 2duqB1 ASP 229 HB2 -1.05 0.07 -0.18 -0.04 2.71 1.51 2duqB1 ASP 229 HB3 -0.29 -0.04 0.10 -0.04 2.70 2.43 2duqB1 LEU 230 H 0.05 0.10 0.15 -0.55 8.37 8.12 2duqB1 LEU 230 HA 0.09 0.25 0.93 -0.75 4.35 4.86 2duqB1 LEU 230 HB2 0.11 0.01 -0.01 -0.04 1.64 1.72 2duqB1 LEU 230 HB3 0.14 0.20 0.12 -0.04 1.64 2.06 2duqB1 LEU 230 HG 0.18 -0.14 -0.16 -0.04 1.64 1.49 2duqB1 LEU 230 HD13 0.24 0.02 -0.27 -0.04 0.93 0.88 2duqB1 LEU 230 HD23 0.25 0.03 -0.12 -0.04 0.89 1.00 2duqB1 GLU 231 H -0.01 -0.06 0.12 -0.55 8.60 8.10 2duqB1 GLU 231 HA 0.08 0.32 0.79 -0.75 4.29 4.73 2duqB1 GLU 231 HB2 -0.04 -0.05 0.04 -0.04 2.09 2.00 2duqB1 GLU 231 HB3 -0.03 0.08 0.14 -0.04 1.99 2.14 2duqB1 GLU 231 HG2 0.03 -0.15 -0.05 -0.04 2.34 2.13 2duqB1 GLU 231 HG3 0.01 0.05 -0.01 -0.04 2.34 2.35 2duqB1 ASP 232 H -0.20 0.13 -0.16 -0.55 8.40 7.62 2duqB1 ASP 232 HA -0.26 0.02 0.25 -0.75 4.63 3.89 2duqB1 ASP 232 HB2 -1.60 0.01 -0.25 -0.04 2.71 0.83 2duqB1 ASP 232 HB3 -0.42 0.16 0.15 -0.04 2.70 2.55 2duqB1 LYS 233 H -0.16 -0.07 -0.21 -0.55 8.42 7.43 2duqB1 LYS 233 HA -0.11 0.29 0.76 -0.75 4.32 4.50 2duqB1 LYS 233 HB2 -0.10 -0.11 -0.06 -0.04 1.87 1.57 2duqB1 LYS 233 HB3 -0.09 0.04 0.06 -0.04 1.79 1.76 2duqB1 LYS 233 HG2 -0.07 0.03 -0.05 -0.04 1.46 1.33 2duqB1 LYS 233 HG3 -0.10 0.17 -0.33 -0.04 1.46 1.17 2duqB1 LYS 233 HD2 -0.05 -0.08 -0.06 -0.04 1.69 1.46 2duqB1 LYS 233 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 2duqB1 LYS 233 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2duqB1 LYS 233 HE3 -0.05 0.11 -0.02 -0.04 2.99 2.98 2duqB1 ASN 234 H -0.18 0.03 -0.23 -0.55 8.53 7.60 2duqB1 ASN 234 HA -0.31 -0.01 0.23 -0.75 4.76 3.92 2duqB1 ASN 234 HB2 -0.14 0.13 -0.04 -0.04 2.88 2.79 2duqB1 ASN 234 HB3 -0.19 -0.00 0.12 -0.04 2.79 2.68 2duqB1 ASN 234 HD21 -0.09 0.03 -0.10 -0.04 7.03 6.83 2duqB1 ASN 234 HD22 -0.10 0.05 -0.20 -0.04 7.74 7.45 2duqB1 GLU 235 H -0.30 0.03 -0.22 -0.55 8.60 7.56 2duqB1 GLU 235 HA -0.31 0.12 0.55 -0.75 4.29 3.89 2duqB1 GLU 235 HB2 -0.06 0.00 0.04 -0.04 2.09 2.03 2duqB1 GLU 235 HB3 -0.11 0.18 -0.13 -0.04 1.99 1.90 2duqB1 GLU 235 HG2 -0.11 -0.13 -0.26 -0.04 2.34 1.80 2duqB1 GLU 235 HG3 -0.07 -0.04 -0.28 -0.04 2.34 1.92 2duqB1 TRP 236 H 0.04 0.16 0.09 -0.55 7.97 7.72 2duqB1 TRP 236 HA -0.02 0.32 0.77 -0.75 4.62 4.93 2duqB1 TRP 236 HB2 -0.04 -0.01 0.03 -0.04 3.23 3.16 2duqB1 TRP 236 HB3 -0.04 0.01 -0.12 -0.04 3.23 3.04 2duqB1 TRP 236 HD1 -0.06 0.02 -0.08 -0.04 7.22 7.06 2duqB1 TRP 236 HE1 -0.12 0.02 -0.14 -0.04 10.20 9.92 2duqB1 TRP 236 HE3 -0.02 0.06 -0.63 -0.04 7.59 6.95 2duqB1 TRP 236 HZ2 -0.56 0.01 -0.18 -0.04 7.44 6.67 2duqB1 TRP 236 HZ3 0.04 0.01 -0.54 -0.04 7.13 6.60 2duqB1 TRP 236 HH2 -0.14 0.02 -0.35 -0.04 7.19 6.68 2duqB1 LYS 237 H 0.27 0.70 0.40 -0.55 8.42 9.24 2duqB1 LYS 237 HA 0.09 0.11 0.89 -0.75 4.32 4.66 2duqB1 LYS 237 HB2 0.07 -0.04 0.03 -0.04 1.87 1.90 2duqB1 LYS 237 HB3 0.11 -0.06 0.16 -0.04 1.79 1.96 2duqB1 LYS 237 HG2 0.05 0.23 0.00 -0.04 1.46 1.70 2duqB1 LYS 237 HG3 0.04 -0.04 0.10 -0.04 1.46 1.53 2duqB1 LYS 237 HD2 0.04 -0.05 0.01 -0.04 1.69 1.64 2duqB1 LYS 237 HD3 0.06 -0.04 0.01 -0.04 1.68 1.67 2duqB1 LYS 237 HE2 0.03 -0.00 0.03 -0.04 2.99 3.00 2duqB1 LYS 237 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 2duqB1 ASN 238 H 0.05 0.12 0.14 -0.55 8.53 8.30 2duqB1 ASN 238 HA 0.02 0.01 0.48 -0.75 4.76 4.52 2duqB1 ASN 238 HB2 0.02 -0.02 0.11 -0.04 2.88 2.95 2duqB1 ASN 238 HB3 0.01 0.06 -0.08 -0.04 2.79 2.74 2duqB1 ASN 238 HD21 0.01 0.00 0.00 -0.04 7.03 7.00 2duqB1 ASN 238 HD22 0.01 0.02 -0.00 -0.04 7.74 7.73 2duqB1 CYS 239 H -0.01 0.14 0.26 -0.55 8.50 8.34 2duqB1 CYS 239 HA -0.02 0.11 0.53 -0.75 4.58 4.44 2duqB1 CYS 239 HB2 0.01 0.01 -0.08 -0.04 2.97 2.87 2duqB1 CYS 239 HB3 -0.02 0.18 0.01 -0.04 2.97 3.10 2duqB1 ILE 240 H -0.03 0.63 0.41 -0.55 8.25 8.70 2duqB1 ILE 240 HA -0.02 0.19 0.86 -0.75 4.18 4.45 2duqB1 ILE 240 HB -0.04 -0.09 0.09 -0.04 1.89 1.80 2duqB1 ILE 240 HG12 -0.03 -0.04 -0.30 -0.04 1.49 1.08 2duqB1 ILE 240 HG13 -0.06 0.05 -0.63 -0.04 1.21 0.53 2duqB1 ILE 240 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.73 2duqB1 ILE 240 HD13 -0.06 0.01 -0.26 -0.04 0.88 0.53 2duqB1 ASP 241 H -0.01 0.24 0.06 -0.55 8.40 8.14 2duqB1 ASP 241 HA -0.02 0.22 0.61 -0.75 4.63 4.68 2duqB1 ASP 241 HB2 -0.02 0.03 -0.04 -0.04 2.71 2.63 2duqB1 ASP 241 HB3 -0.01 -0.02 0.10 -0.04 2.70 2.74 2duqB1 ILE 242 H 0.00 0.68 0.29 -0.55 8.25 8.66 2duqB1 ILE 242 HA 0.02 0.16 1.02 -0.75 4.18 4.62 2duqB1 ILE 242 HB 0.04 0.14 0.07 -0.04 1.89 2.10 2duqB1 ILE 242 HG12 0.02 0.02 0.07 -0.04 1.49 1.56 2duqB1 ILE 242 HG13 0.04 -0.03 -0.00 -0.04 1.21 1.18 2duqB1 ILE 242 HG23 0.03 -0.03 -0.17 -0.04 0.93 0.72 2duqB1 ILE 242 HD13 0.04 -0.00 -0.09 -0.04 0.88 0.79 2duqB1 THR 243 H 0.02 0.16 0.21 -0.55 8.28 8.12 2duqB1 THR 243 HA 0.02 0.23 0.98 -0.75 4.39 4.86 2duqB1 THR 243 HB 0.00 -0.03 0.14 -0.04 4.32 4.39 2duqB1 THR 243 HG23 -0.01 -0.00 -0.08 -0.04 1.22 1.09 2duqB1 GLY 244 H 0.03 0.14 0.17 -0.55 8.43 8.22 2duqB1 GLY 244 HA2 0.04 -0.01 0.35 -0.51 4.01 3.87 2duqB1 GLY 244 HA3 0.05 0.10 0.49 -0.51 4.01 4.13 2duqB1 VAL 245 H 0.10 0.64 0.06 -0.55 8.24 8.49 2duqB1 VAL 245 HA 0.11 0.21 0.97 -0.75 4.13 4.66 2duqB1 VAL 245 HB 0.26 -0.03 -0.05 -0.04 2.12 2.26 2duqB1 VAL 245 HG13 0.05 -0.01 -0.24 -0.04 0.97 0.73 2duqB1 VAL 245 HG23 0.08 0.00 -0.18 -0.04 0.95 0.82 2duqB1 ARG 246 H 0.10 0.85 0.31 -0.55 8.46 9.17 2duqB1 ARG 246 HA 0.17 0.09 0.94 -0.75 4.34 4.79 2duqB1 ARG 246 HB2 0.06 0.01 0.11 -0.04 1.90 2.04 2duqB1 ARG 246 HB3 0.02 0.02 -0.10 -0.04 1.80 1.70 2duqB1 ARG 246 HG2 0.02 0.00 -0.16 -0.04 1.67 1.49 2duqB1 ARG 246 HG3 0.04 -0.01 -0.25 -0.04 1.67 1.41 2duqB1 ARG 246 HD2 -0.01 -0.04 -0.09 -0.04 3.22 3.04 2duqB1 ARG 246 HD3 -0.00 0.04 -0.07 -0.04 3.22 3.14 2duqB1 LEU 247 H 0.28 0.22 0.07 -0.55 8.37 8.40 2duqB1 LEU 247 HA 0.04 0.15 0.73 -0.75 4.35 4.52 2duqB1 LEU 247 HB2 -0.19 -0.09 -0.06 -0.04 1.64 1.26 2duqB1 LEU 247 HB3 0.17 0.18 -0.14 -0.04 1.64 1.81 2duqB1 LEU 247 HG 0.23 0.05 -0.04 -0.04 1.64 1.84 2duqB1 LEU 247 HD13 0.07 -0.01 -0.18 -0.04 0.93 0.77 2duqB1 LEU 247 HD23 -0.68 -0.02 -0.16 -0.04 0.89 -0.02 2duqB1 PRO 248 HA 0.10 0.10 0.68 -0.51 4.44 4.81 2duqB1 PRO 248 HB2 -0.23 0.25 0.05 -0.04 2.28 2.31 2duqB1 PRO 248 HB3 -0.10 -0.02 -0.00 -0.04 2.02 1.86 2duqB1 PRO 248 HG2 -1.70 -0.06 -0.06 -0.04 2.03 0.17 2duqB1 PRO 248 HG3 -0.39 0.12 0.02 -0.04 2.03 1.74 2duqB1 PRO 248 HD2 -0.33 -0.03 0.14 -0.04 3.68 3.42 2duqB1 PRO 248 HD3 -0.11 0.17 -0.11 -0.04 3.65 3.56 2duqB1 THR 249 H 0.22 0.16 -0.05 -0.55 8.28 8.06 2duqB1 THR 249 HA 0.14 0.19 0.70 -0.75 4.39 4.67 2duqB1 THR 249 HB 0.20 -0.06 0.09 -0.04 4.32 4.51 2duqB1 THR 249 HG23 0.17 0.05 -0.20 -0.04 1.22 1.21 2duqB1 GLY 250 H -0.57 0.69 0.30 -0.55 8.43 8.30 2duqB1 GLY 250 HA2 -1.63 -0.07 0.16 -0.51 4.01 1.96 2duqB1 GLY 250 HA3 -0.44 0.06 0.41 -0.51 4.01 3.53 2duqB1 TYR 251 H -0.31 0.10 -0.21 -0.55 8.29 7.31 2duqB1 TYR 251 HA -0.53 0.25 0.67 -0.75 4.56 4.19 2duqB1 TYR 251 HB2 -1.67 0.03 -0.16 -0.04 3.06 1.22 2duqB1 TYR 251 HB3 -1.17 -0.09 -0.26 -0.04 2.98 1.42 2duqB1 TYR 251 HD2 -0.36 0.09 -0.36 -0.04 7.15 6.49 2duqB1 TYR 251 HE2 -0.02 -0.04 -0.14 -0.04 6.85 6.61 2duqB1 TYR 252 H -0.19 0.77 0.22 -0.55 8.29 8.54 2duqB1 TYR 252 HA -0.12 0.11 0.80 -0.75 4.56 4.60 2duqB1 TYR 252 HB2 -0.01 -0.01 -0.08 -0.04 3.06 2.91 2duqB1 TYR 252 HB3 0.19 0.09 -0.10 -0.04 2.98 3.11 2duqB1 TYR 252 HD2 -0.21 0.18 -0.30 -0.04 7.15 6.78 2duqB1 TYR 252 HE2 -0.21 0.14 -0.04 -0.04 6.85 6.70 2duqB1 PHE 253 H 0.18 0.15 0.18 -0.55 8.34 8.30 2duqB1 PHE 253 HA 0.23 0.40 0.94 -0.75 4.62 5.43 2duqB1 PHE 253 HB2 0.05 -0.02 0.19 -0.04 3.15 3.33 2duqB1 PHE 253 HB3 0.19 0.01 0.07 -0.04 3.06 3.28 2duqB1 PHE 253 HD2 -0.13 0.08 0.09 -0.04 7.28 7.29 2duqB1 PHE 253 HE2 -0.93 -0.04 -0.06 -0.04 7.38 6.31 2duqB1 PHE 253 HZ -3.21 -0.02 -0.11 -0.04 7.32 3.94 2duqB1 GLY 254 H 0.20 0.48 0.41 -0.55 8.43 8.97 2duqB1 GLY 254 HA2 -0.05 0.15 0.74 -0.51 4.01 4.34 2duqB1 GLY 254 HA3 -1.62 -0.00 0.42 -0.51 4.01 2.29 2duqB1 ALA 255 H -0.38 0.71 0.45 -0.55 8.40 8.64 2duqB1 ALA 255 HA -0.07 0.27 0.94 -0.75 4.34 4.72 2duqB1 ALA 255 HB3 -0.10 -0.01 0.03 -0.04 1.41 1.29 2duqB1 SER 256 H 0.02 0.67 0.46 -0.55 8.46 9.06 2duqB1 SER 256 HA 0.06 0.21 0.95 -0.75 4.49 4.95 2duqB1 SER 256 HB2 0.22 0.10 0.16 -0.04 3.95 4.38 2duqB1 SER 256 HB3 0.20 -0.10 -0.12 -0.04 3.93 3.87 2duqB1 ALA 257 H 0.07 0.57 0.48 -0.55 8.40 8.98 2duqB1 ALA 257 HA -0.00 0.15 0.86 -0.75 4.34 4.60 2duqB1 ALA 257 HB3 -0.26 -0.03 0.01 -0.04 1.41 1.09 2duqB1 GLY 258 H -0.08 0.40 0.32 -0.55 8.43 8.52 2duqB1 GLY 258 HA2 0.03 0.31 0.87 -0.51 4.01 4.71 2duqB1 GLY 258 HA3 0.03 -0.09 0.30 -0.51 4.01 3.74 2duqB1 THR 259 H 0.04 0.76 0.42 -0.55 8.28 8.95 2duqB1 THR 259 HA 0.09 0.05 0.62 -0.75 4.39 4.40 2duqB1 THR 259 HB 0.06 0.14 0.21 -0.04 4.32 4.69 2duqB1 THR 259 HG23 0.20 0.04 0.08 -0.04 1.22 1.50 2duqB1 GLY 260 H -0.00 0.45 0.06 -0.55 8.43 8.39 2duqB1 GLY 260 HA2 -0.02 0.22 0.92 -0.51 4.01 4.62 2duqB1 GLY 260 HA3 -0.03 -0.04 0.42 -0.51 4.01 3.86 2duqB1 ASP 261 H -0.06 0.14 0.14 -0.55 8.40 8.08 2duqB1 ASP 261 HA -0.04 0.13 0.62 -0.75 4.63 4.59 2duqB1 ASP 261 HB2 -0.09 -0.01 0.07 -0.04 2.71 2.64 2duqB1 ASP 261 HB3 -0.06 0.05 0.05 -0.04 2.70 2.70 2duqB1 LEU 262 H -0.12 -0.04 -0.14 -0.55 8.37 7.53 2duqB1 LEU 262 HA -0.06 0.24 0.65 -0.75 4.35 4.42 2duqB1 LEU 262 HB2 -0.27 -0.03 -0.35 -0.04 1.64 0.95 2duqB1 LEU 262 HB3 -0.12 0.02 -0.32 -0.04 1.64 1.17 2duqB1 LEU 262 HG -0.30 -0.16 -0.28 -0.04 1.64 0.86 2duqB1 LEU 262 HD13 -0.76 0.02 -0.06 -0.04 0.93 0.09 2duqB1 LEU 262 HD23 -0.11 0.04 -0.18 -0.04 0.89 0.60 2duqB1 SER 263 H 0.01 0.25 0.09 -0.55 8.46 8.27 2duqB1 SER 263 HA 0.09 0.35 0.84 -0.75 4.49 5.01 2duqB1 SER 263 HB2 0.02 0.09 -0.01 -0.04 3.95 4.01 2duqB1 SER 263 HB3 0.02 0.04 -0.71 -0.04 3.93 3.23 2duqB1 ASP 264 H -0.00 0.51 0.22 -0.55 8.40 8.58 2duqB1 ASP 264 HA -0.15 -0.06 0.36 -0.75 4.63 4.03 2duqB1 ASP 264 HB2 -0.24 -0.00 -0.32 -0.04 2.71 2.11 2duqB1 ASP 264 HB3 -0.50 0.14 -0.21 -0.04 2.70 2.09 2duqB1 ASN 265 H -0.38 0.44 0.30 -0.55 8.53 8.34 2duqB1 ASN 265 HA -0.21 0.25 0.63 -0.75 4.76 4.68 2duqB1 ASN 265 HB2 -1.22 0.05 0.22 -0.04 2.88 1.89 2duqB1 ASN 265 HB3 -0.45 0.02 -0.01 -0.04 2.79 2.30 2duqB1 ASN 265 HD21 -0.20 -0.05 0.02 -0.04 7.03 6.77 2duqB1 ASN 265 HD22 -0.68 0.13 -0.01 -0.04 7.74 7.13 2duqB1 HIS 266 H -0.00 0.49 0.16 -0.55 8.41 8.52 2duqB1 HIS 266 HA 0.01 0.18 0.92 -0.75 4.63 5.00 2duqB1 HIS 266 HB2 0.01 -0.12 0.15 -0.04 3.26 3.26 2duqB1 HIS 266 HB3 0.01 0.03 -0.03 -0.04 3.20 3.17 2duqB1 HIS 266 HD2 0.09 -0.02 -0.15 -0.04 6.97 6.85 2duqB1 HIS 266 HE1 0.08 0.15 0.02 -0.04 7.75 7.96 2duqB1 ASP 267 H 0.06 0.77 0.25 -0.55 8.40 8.93 2duqB1 ASP 267 HA -0.01 0.22 1.05 -0.75 4.63 5.14 2duqB1 ASP 267 HB2 -0.04 0.00 0.11 -0.04 2.71 2.74 2duqB1 ASP 267 HB3 -0.08 0.01 -0.16 -0.04 2.70 2.42 2duqB1 ILE 268 H -0.05 0.74 0.30 -0.55 8.25 8.68 2duqB1 ILE 268 HA -0.01 0.14 0.99 -0.75 4.18 4.55 2duqB1 ILE 268 HB -0.19 -0.02 0.11 -0.04 1.89 1.75 2duqB1 ILE 268 HG12 -0.06 -0.04 -0.22 -0.04 1.49 1.13 2duqB1 ILE 268 HG13 -0.12 0.01 -0.10 -0.04 1.21 0.96 2duqB1 ILE 268 HG23 -0.12 0.00 -0.20 -0.04 0.93 0.57 2duqB1 ILE 268 HD13 -0.04 0.03 -0.12 -0.04 0.88 0.71 2duqB1 ILE 269 H -0.13 0.49 0.24 -0.55 8.25 8.30 2duqB1 ILE 269 HA 0.02 0.05 0.78 -0.75 4.18 4.29 2duqB1 ILE 269 HB -0.82 0.01 0.05 -0.04 1.89 1.09 2duqB1 ILE 269 HG12 -0.42 -0.00 -0.04 -0.04 1.49 0.99 2duqB1 ILE 269 HG13 -0.08 0.07 0.01 -0.04 1.21 1.17 2duqB1 ILE 269 HG23 -0.11 0.02 -0.03 -0.04 0.93 0.77 2duqB1 ILE 269 HD13 -0.30 -0.03 -0.30 -0.04 0.88 0.21 2duqB1 SER 270 H 0.02 0.50 0.33 -0.55 8.46 8.77 2duqB1 SER 270 HA 0.06 0.29 0.59 -0.75 4.49 4.68 2duqB1 SER 270 HB2 0.11 0.07 0.11 -0.04 3.95 4.20 2duqB1 SER 270 HB3 0.13 0.04 -0.05 -0.04 3.93 4.01 2duqB1 MET 271 H -0.04 0.58 0.33 -0.55 8.47 8.79 2duqB1 MET 271 HA 0.07 0.28 0.88 -0.75 4.52 5.00 2duqB1 MET 271 HB2 -0.18 -0.09 0.16 -0.04 2.15 1.99 2duqB1 MET 271 HB3 -0.00 0.06 0.02 -0.04 2.03 2.06 2duqB1 MET 271 HG2 -0.03 0.03 -0.01 -0.04 2.63 2.59 2duqB1 MET 271 HG3 -0.15 -0.07 -0.36 -0.04 2.56 1.94 2duqB1 MET 271 HE3 0.08 0.01 -0.11 -0.04 2.10 2.04 2duqB1 LYS 272 H 0.12 0.70 0.30 -0.55 8.42 8.99 2duqB1 LYS 272 HA -0.09 0.14 1.05 -0.75 4.32 4.66 2duqB1 LYS 272 HB2 0.16 -0.01 0.15 -0.04 1.87 2.13 2duqB1 LYS 272 HB3 -0.40 0.02 -0.04 -0.04 1.79 1.32 2duqB1 LYS 272 HG2 -0.02 0.03 -0.07 -0.04 1.46 1.36 2duqB1 LYS 272 HG3 0.07 -0.03 -0.36 -0.04 1.46 1.10 2duqB1 LYS 272 HD2 0.23 -0.02 -0.09 -0.04 1.69 1.76 2duqB1 LYS 272 HD3 0.22 0.00 -0.06 -0.04 1.68 1.80 2duqB1 LYS 272 HE2 0.09 0.02 -0.05 -0.04 2.99 3.01 2duqB1 LYS 272 HE3 0.10 0.00 -0.07 -0.04 2.99 2.99 2duqB1 LEU 273 H -0.20 0.23 0.07 -0.55 8.37 7.93 2duqB1 LEU 273 HA -0.11 0.19 0.88 -0.75 4.35 4.56 2duqB1 LEU 273 HB2 -0.24 0.18 -0.00 -0.04 1.64 1.54 2duqB1 LEU 273 HB3 -0.07 -0.04 0.05 -0.04 1.64 1.54 2duqB1 LEU 273 HG -0.57 0.04 -0.03 -0.04 1.64 1.04 2duqB1 LEU 273 HD13 0.01 -0.01 -0.25 -0.04 0.93 0.63 2duqB1 LEU 273 HD23 -0.46 0.01 -0.17 -0.04 0.89 0.23 2duqB1 PHE 274 H 0.19 0.65 0.35 -0.55 8.34 8.99 2duqB1 PHE 274 HA 0.07 0.18 0.91 -0.75 4.62 5.02 2duqB1 PHE 274 HB2 -0.00 -0.02 0.11 -0.04 3.15 3.20 2duqB1 PHE 274 HB3 0.04 0.07 -0.11 -0.04 3.06 3.01 2duqB1 PHE 274 HD2 -0.12 0.06 -0.16 -0.04 7.28 7.02 2duqB1 PHE 274 HE2 -0.21 0.02 -0.09 -0.04 7.38 7.06 2duqB1 PHE 274 HZ -0.05 -0.00 -0.09 -0.04 7.32 7.14 2duqB1 GLN 275 H 0.20 0.69 0.30 -0.55 8.47 9.11 2duqB1 GLN 275 HA 0.17 0.11 0.87 -0.75 4.36 4.76 2duqB1 GLN 275 HB2 0.12 -0.04 0.14 -0.04 2.15 2.34 2duqB1 GLN 275 HB3 0.10 0.02 0.17 -0.04 2.02 2.26 2duqB1 GLN 275 HG2 -0.02 0.03 -0.28 -0.04 2.40 2.10 2duqB1 GLN 275 HG3 0.07 -0.00 0.13 -0.04 2.39 2.55 2duqB1 GLN 275 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 2duqB1 GLN 275 HE22 0.03 -0.01 0.06 -0.04 7.69 7.73 2duqB1 LEU 276 H 0.07 0.50 0.21 -0.55 8.37 8.60 2duqB1 LEU 276 HA -0.06 0.12 0.74 -0.75 4.35 4.40 2duqB1 LEU 276 HB2 -0.03 -0.03 -0.15 -0.04 1.64 1.40 2duqB1 LEU 276 HB3 -0.05 0.02 -0.18 -0.04 1.64 1.38 2duqB1 LEU 276 HG 0.07 -0.03 -0.34 -0.04 1.64 1.31 2duqB1 LEU 276 HD13 -0.09 0.01 -0.23 -0.04 0.93 0.57 2duqB1 LEU 276 HD23 -0.00 0.02 -0.19 -0.04 0.89 0.68 2duqB1 MET 277 H -0.15 0.17 0.05 -0.55 8.47 8.00 2duqB1 MET 277 HA -0.08 0.10 0.66 -0.75 4.52 4.45 2duqB1 MET 277 HB2 -0.09 -0.01 0.19 -0.04 2.15 2.21 2duqB1 MET 277 HB3 -0.07 0.01 0.04 -0.04 2.03 1.98 2duqB1 MET 277 HG2 -0.51 0.01 0.01 -0.04 2.63 2.10 2duqB1 MET 277 HG3 -0.15 0.01 0.00 -0.04 2.56 2.37 2duqB1 MET 277 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.02 2duqB1 VAL 278 H -0.04 0.34 0.14 -0.55 8.24 8.13 2duqB1 VAL 278 HA -0.09 0.11 0.83 -0.75 4.13 4.23 2duqB1 VAL 278 HB -0.07 0.01 0.00 -0.04 2.12 2.02 2duqB1 VAL 278 HG13 -0.25 0.01 -0.16 -0.04 0.97 0.53 2duqB1 VAL 278 HG23 -0.09 -0.03 -0.32 -0.04 0.95 0.47 2duqB1 GLU 279 H -0.11 0.12 0.11 -0.55 8.60 8.17 2duqB1 GLU 279 HA -0.04 0.06 0.40 -0.75 4.29 3.96 2duqB1 GLU 279 HB2 -0.08 -0.00 0.03 -0.04 2.09 2.01 2duqB1 GLU 279 HB3 -0.03 0.04 0.06 -0.04 1.99 2.01 2duqB1 GLU 279 HG2 -0.05 -0.04 0.06 -0.04 2.34 2.27 2duqB1 GLU 279 HG3 -0.04 0.02 0.02 -0.04 2.34 2.31 2duqB1 HIS 280 H 0.06 0.22 0.10 -0.55 8.41 8.25 2duqB1 HIS 280 HA 0.04 0.22 0.63 -0.75 4.63 4.77 2duqB1 HIS 280 HB2 -0.02 -0.00 0.08 -0.04 3.26 3.28 2duqB1 HIS 280 HB3 0.10 0.03 0.11 -0.04 3.20 3.40 2duqB1 HIS 280 HD2 -0.12 0.11 -0.09 -0.04 6.97 6.82 2duqB1 HIS 280 HE1 0.19 -0.09 0.02 -0.04 7.75 7.83 2duqB1 ILE 287 HA 0.00 -0.05 0.16 -0.75 4.18 3.54 2duqB1 ILE 287 HB -0.16 0.00 -0.11 -0.04 1.89 1.58 2duqB1 ILE 287 HG12 -0.21 -0.05 -0.09 -0.04 1.49 1.10 2duqB1 ILE 287 HG13 -0.66 0.02 -0.14 -0.04 1.21 0.38 2duqB1 ILE 287 HG23 -0.08 0.00 0.00 -0.04 0.93 0.82 2duqB1 ILE 287 HD13 -0.09 0.00 0.05 -0.04 0.88 0.80 2duqB1 ASP 288 H 0.01 0.15 0.03 -0.55 8.40 8.04 2duqB1 ASP 288 HA 0.15 0.15 0.83 -0.75 4.63 5.01 2duqB1 ASP 288 HB2 0.05 0.05 0.09 -0.04 2.71 2.86 2duqB1 ASP 288 HB3 0.04 0.00 0.17 -0.04 2.70 2.87 2duqB1 TRP 289 H 0.49 0.34 0.09 -0.55 7.97 8.34 2duqB1 TRP 289 HA 0.02 0.10 0.38 -0.75 4.62 4.36 2duqB1 TRP 289 HB2 0.04 0.01 0.10 -0.04 3.23 3.34 2duqB1 TRP 289 HB3 0.04 -0.01 0.07 -0.04 3.23 3.28 2duqB1 TRP 289 HD1 -0.01 0.21 0.05 -0.04 7.22 7.42 2duqB1 TRP 289 HE1 -0.06 0.04 -0.04 -0.04 10.20 10.10 2duqB1 TRP 289 HE3 0.04 0.06 0.04 -0.04 7.59 7.68 2duqB1 TRP 289 HZ2 -0.13 -0.02 0.02 -0.04 7.44 7.27 2duqB1 TRP 289 HZ3 0.00 0.03 0.05 -0.04 7.13 7.17 2duqB1 TRP 289 HH2 0.02 -0.05 0.03 -0.04 7.19 7.14 2duqB1 THR 290 H 0.22 0.05 -0.28 -0.55 8.28 7.73 2duqB1 THR 290 HA 0.12 0.28 0.50 -0.75 4.39 4.54 2duqB1 THR 290 HB 0.17 0.12 0.05 -0.04 4.32 4.62 2duqB1 THR 290 HG23 0.29 -0.03 -0.05 -0.04 1.22 1.39 2duqB1 LYS 291 H 0.06 0.32 -0.50 -0.55 8.42 7.74 2duqB1 LYS 291 HA 0.03 0.25 0.78 -0.75 4.32 4.62 2duqB1 LYS 291 HB2 0.02 0.05 0.04 -0.04 1.87 1.93 2duqB1 LYS 291 HB3 0.01 -0.02 0.10 -0.04 1.79 1.84 2duqB1 LYS 291 HG2 0.03 0.08 -0.10 -0.04 1.46 1.44 2duqB1 LYS 291 HG3 0.05 -0.11 -0.23 -0.04 1.46 1.12 2duqB1 LYS 291 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 2duqB1 LYS 291 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2duqB1 LYS 291 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 2duqB1 LYS 291 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.92 2duqB1 ILE 292 H -0.01 0.16 -0.22 -0.55 8.25 7.64 2duqB1 ILE 292 HA -0.05 -0.04 0.45 -0.75 4.18 3.79 2duqB1 ILE 292 HB -0.02 0.05 -0.15 -0.04 1.89 1.73 2duqB1 ILE 292 HG12 -0.24 -0.03 -0.06 -0.04 1.49 1.12 2duqB1 ILE 292 HG13 -0.13 -0.04 0.07 -0.04 1.21 1.07 2duqB1 ILE 292 HG23 -0.04 0.00 -0.42 -0.04 0.93 0.43 2duqB1 ILE 292 HD13 -0.43 0.00 -0.02 -0.04 0.88 0.39 2duqB1 GLU 293 H -0.00 0.05 0.11 -0.55 8.60 8.21 2duqB1 GLU 293 HA 0.06 0.17 0.63 -0.75 4.29 4.40 2duqB1 GLU 293 HB2 0.04 0.02 0.09 -0.04 2.09 2.20 2duqB1 GLU 293 HB3 0.03 -0.09 0.09 -0.04 1.99 1.99 2duqB1 GLU 293 HG2 0.06 0.16 -0.21 -0.04 2.34 2.31 2duqB1 GLU 293 HG3 0.08 0.02 0.07 -0.04 2.34 2.47 2duqB1 PRO 294 HA 0.08 0.44 0.60 -0.51 4.44 5.05 2duqB1 PRO 294 HB2 0.14 -0.04 -0.04 -0.04 2.28 2.30 2duqB1 PRO 294 HB3 0.17 -0.03 0.13 -0.04 2.02 2.25 2duqB1 PRO 294 HG2 0.33 -0.06 0.18 -0.04 2.03 2.44 2duqB1 PRO 294 HG3 0.19 0.07 0.11 -0.04 2.03 2.36 2duqB1 PRO 294 HD2 0.17 0.01 0.27 -0.04 3.68 4.08 2duqB1 PRO 294 HD3 0.12 0.33 0.27 -0.04 3.65 4.33 2duqB1 SER 295 H 0.08 0.57 0.41 -0.55 8.46 8.97 2duqB1 SER 295 HA 0.06 0.05 0.55 -0.75 4.49 4.40 2duqB1 SER 295 HB2 0.09 -0.05 0.04 -0.04 3.95 3.99 2duqB1 SER 295 HB3 0.06 0.10 -0.28 -0.04 3.93 3.77 2duqB1 VAL 296 H 0.10 0.22 0.17 -0.55 8.24 8.18 2duqB1 VAL 296 HA 0.11 0.35 0.93 -0.75 4.13 4.76 2duqB1 VAL 296 HB 0.09 -0.05 0.07 -0.04 2.12 2.19 2duqB1 VAL 296 HG13 0.14 0.01 -0.28 -0.04 0.97 0.80 2duqB1 VAL 296 HG23 0.08 -0.02 -0.13 -0.04 0.95 0.84 2duqB1 ASN 297 H 0.10 0.70 0.28 -0.55 8.53 9.07 2duqB1 ASN 297 HA 0.11 -0.01 0.81 -0.75 4.76 4.92 2duqB1 ASN 297 HB2 0.04 0.02 0.17 -0.04 2.88 3.07 2duqB1 ASN 297 HB3 0.03 0.02 0.23 -0.04 2.79 3.03 2duqB1 ASN 297 HD21 -0.05 -0.01 0.01 -0.04 7.03 6.94 2duqB1 ASN 297 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 2duqB1 PHE 298 H -0.08 0.11 0.21 -0.55 8.34 8.02 2duqB1 PHE 298 HA 0.03 0.21 0.56 -0.75 4.62 4.66 2duqB1 PHE 298 HB2 0.04 -0.00 0.13 -0.04 3.15 3.27 2duqB1 PHE 298 HB3 0.04 0.03 -0.02 -0.04 3.06 3.07 2duqB1 PHE 298 HD2 0.03 0.22 0.13 -0.04 7.28 7.62 2duqB1 PHE 298 HE2 0.02 -0.01 0.04 -0.04 7.38 7.39 2duqB1 PHE 298 HZ 0.02 -0.02 0.03 -0.04 7.32 7.30 2duqB1 LEU 299 H -0.33 -0.04 -0.05 -0.55 8.37 7.40 2duqB1 LEU 299 HA -0.15 0.12 0.64 -0.75 4.35 4.21 2duqB1 LEU 299 HB2 -0.26 -0.05 0.08 -0.04 1.64 1.37 2duqB1 LEU 299 HB3 -0.13 0.11 0.04 -0.04 1.64 1.62 2duqB1 LEU 299 HG -0.18 0.01 0.07 -0.04 1.64 1.50 2duqB1 LEU 299 HD13 -0.69 -0.01 -0.03 -0.04 0.93 0.16 2duqB1 LEU 299 HD23 -0.13 0.01 0.02 -0.04 0.89 0.74 2duqB1 LYS 300 H -0.05 0.10 0.06 -0.55 8.42 7.97 2duqB1 LYS 300 HA -0.01 0.24 0.52 -0.75 4.32 4.32 2duqB1 LYS 300 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.89 2duqB1 LYS 300 HB3 -0.01 0.02 0.07 -0.04 1.79 1.83 2duqB1 LYS 300 HG2 0.01 0.08 -0.03 -0.04 1.46 1.48 2duqB1 LYS 300 HG3 0.00 -0.01 0.01 -0.04 1.46 1.43 2duqB1 LYS 300 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2duqB1 LYS 300 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 2duqB1 LYS 300 HE2 0.02 0.04 0.00 -0.04 2.99 3.01 2duqB1 LYS 300 HE3 0.02 0.00 0.01 -0.04 2.99 2.98