============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TRP 17 1.040 19.711 -2.050 63.878 -99.200 -91.000 TRP6 17 1.020 19.890 -1.484 61.588 -99.200 -91.000 HIS 20 0.900 13.273 6.813 71.267 -99.200 -91.000 PHE 22 1.000 9.261 6.594 66.480 -99.200 -91.000 HIS 38 0.900 24.365 20.110 59.487 -99.200 -91.000 PHE 41 1.000 24.934 14.609 53.021 -99.200 -91.000 PHE 50 1.000 30.840 13.616 46.685 -99.200 -91.000 TYR 60 0.840 17.337 18.364 48.575 -99.200 -91.000 HIS 67 0.900 8.090 19.925 48.969 -99.200 -91.000 TYR 68 0.840 9.793 12.195 53.243 -99.200 -91.000 HIS 69 0.900 1.349 14.933 52.254 -99.200 -91.000 TYR 74 0.840 6.051 2.958 58.342 -99.200 -91.000 HIS 75 0.900 4.751 4.407 53.922 -99.200 -91.000 HIS 79 0.900 9.833 4.705 56.367 -99.200 -91.000 HIS 88 0.900 26.050 6.903 59.129 -99.200 -91.000 PHE 100 1.000 28.903 -0.392 48.141 -99.200 -91.000 PHE 110 1.000 19.308 13.142 46.691 -99.200 -91.000 HIS 115 0.900 12.514 5.516 51.700 -99.200 -91.000 HIS 119 0.900 3.518 6.505 50.796 -99.200 -91.000 PHE 126 1.000 -7.004 4.190 48.026 -99.200 -91.000 TYR 138 0.840 5.176 8.837 37.736 -99.200 -91.000 HIS 147 0.900 4.763 12.271 43.336 -99.200 -91.000 HIS 148 0.900 7.596 8.042 47.180 -99.200 -91.000 PHE 153 1.000 17.037 12.439 41.097 -99.200 -91.000 PHE 164 1.000 23.193 15.634 44.863 -99.200 -91.000 HIS 191 0.900 10.931 -9.105 49.883 -99.200 -91.000 TYR 218 0.840 25.435 0.671 38.081 -99.200 -91.000 HIS 230 0.900 13.266 -4.531 49.979 -99.200 -91.000 TYR 244 0.840 8.424 -5.021 65.254 -99.200 -91.000 TRP 247 1.040 9.693 2.490 63.553 -99.200 -91.000 TRP6 247 1.020 9.373 4.555 62.434 -99.200 -91.000 PHE 255 1.000 -0.634 -1.579 56.301 -99.200 -91.000 PHE 256 1.000 -6.364 -0.982 61.630 -99.200 -91.000 HIS 276 0.900 -15.081 -1.844 62.078 -99.200 -91.000 PHE 287 1.000 6.691 -6.572 57.582 -99.200 -91.000 TYR 290 0.840 4.662 -16.864 55.297 -99.200 -91.000 HIS 293 0.900 14.715 -15.055 60.021 -99.200 -91.000 TRP 296 1.040 16.553 -7.105 57.942 -99.200 -91.000 TRP6 296 1.020 18.531 -5.847 58.266 -99.200 -91.000 TRP 299 1.040 22.697 -6.751 55.075 -99.200 -91.000 TRP6 299 1.020 23.223 -5.648 53.046 -99.200 -91.000 HIS 304 0.900 28.721 -15.311 59.863 -99.200 -91.000 TRP 320 1.040 6.918 -9.095 73.455 -99.200 -91.000 TRP6 320 1.020 5.343 -7.671 72.418 -99.200 -91.000 TYR 321 0.840 4.536 -7.457 67.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qynA1 THR 86 HA -0.00 -0.01 0.18 -0.75 4.39 3.81 2qynA1 THR 86 HB -0.00 0.01 -0.03 -0.04 4.32 4.26 2qynA1 THR 86 HG23 -0.00 0.01 0.02 -0.04 1.22 1.20 2qynA1 GLU 87 H -0.01 0.29 0.14 -0.55 8.60 8.48 2qynA1 GLU 87 HA -0.01 0.12 0.55 -0.75 4.29 4.21 2qynA1 GLU 87 HB2 -0.01 0.06 0.12 -0.04 2.09 2.22 2qynA1 GLU 87 HB3 -0.01 -0.00 0.13 -0.04 1.99 2.07 2qynA1 GLU 87 HG2 -0.01 -0.02 -0.14 -0.04 2.34 2.13 2qynA1 GLU 87 HG3 -0.01 0.01 0.06 -0.04 2.34 2.35 2qynA1 GLN 88 H -0.01 0.20 0.03 -0.55 8.47 8.15 2qynA1 GLN 88 HA -0.01 0.08 0.45 -0.75 4.36 4.12 2qynA1 GLN 88 HB2 -0.01 0.01 0.12 -0.04 2.15 2.23 2qynA1 GLN 88 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 2qynA1 GLN 88 HG2 -0.02 0.07 -0.03 -0.04 2.40 2.38 2qynA1 GLN 88 HG3 -0.02 -0.04 0.09 -0.04 2.39 2.38 2qynA1 GLN 88 HE21 -0.02 0.02 0.01 -0.04 6.97 6.94 2qynA1 GLN 88 HE22 -0.02 -0.05 0.01 -0.04 7.69 7.58 2qynA1 GLU 89 H -0.01 0.09 -0.52 -0.55 8.60 7.62 2qynA1 GLU 89 HA -0.01 0.11 0.42 -0.75 4.29 4.06 2qynA1 GLU 89 HB2 -0.00 0.22 0.04 -0.04 2.09 2.31 2qynA1 GLU 89 HB3 -0.00 0.01 0.01 -0.04 1.99 1.96 2qynA1 GLU 89 HG2 -0.00 0.04 0.00 -0.04 2.34 2.34 2qynA1 GLU 89 HG3 -0.01 -0.10 -0.01 -0.04 2.34 2.18 2qynA1 ASP 90 H -0.01 0.34 -0.28 -0.55 8.40 7.91 2qynA1 ASP 90 HA -0.01 0.05 0.50 -0.75 4.63 4.42 2qynA1 ASP 90 HB2 -0.01 0.12 0.17 -0.04 2.71 2.96 2qynA1 ASP 90 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.67 2qynA1 VAL 91 H -0.01 0.33 -0.31 -0.55 8.24 7.70 2qynA1 VAL 91 HA -0.01 0.06 0.48 -0.75 4.13 3.90 2qynA1 VAL 91 HB -0.02 0.14 0.16 -0.04 2.12 2.37 2qynA1 VAL 91 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.83 2qynA1 VAL 91 HG23 -0.01 0.10 0.03 -0.04 0.95 1.02 2qynA1 LEU 92 H -0.01 0.48 -0.19 -0.55 8.37 8.11 2qynA1 LEU 92 HA -0.02 -0.01 0.40 -0.75 4.35 3.97 2qynA1 LEU 92 HB2 -0.02 0.10 0.03 -0.04 1.64 1.72 2qynA1 LEU 92 HB3 -0.01 0.13 0.16 -0.04 1.64 1.88 2qynA1 LEU 92 HG -0.01 -0.01 -0.29 -0.04 1.64 1.28 2qynA1 LEU 92 HD13 -0.02 -0.04 -0.08 -0.04 0.93 0.75 2qynA1 LEU 92 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.76 2qynA1 ALA 93 H -0.01 0.54 -0.17 -0.55 8.40 8.21 2qynA1 ALA 93 HA -0.01 0.01 0.33 -0.75 4.34 3.91 2qynA1 ALA 93 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 2qynA1 LYS 94 H -0.01 0.38 -0.45 -0.55 8.42 7.78 2qynA1 LYS 94 HA -0.00 0.03 0.40 -0.75 4.32 4.00 2qynA1 LYS 94 HB2 -0.01 0.08 0.14 -0.04 1.87 2.04 2qynA1 LYS 94 HB3 -0.01 0.15 0.16 -0.04 1.79 2.05 2qynA1 LYS 94 HG2 -0.00 -0.02 -0.19 -0.04 1.46 1.20 2qynA1 LYS 94 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 2qynA1 LYS 94 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 2qynA1 LYS 94 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 2qynA1 LYS 94 HE2 -0.01 0.09 0.06 -0.04 2.99 3.09 2qynA1 LYS 94 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2qynA1 GLU 95 H -0.01 0.46 -0.18 -0.55 8.60 8.32 2qynA1 GLU 95 HA 0.00 0.02 0.43 -0.75 4.29 3.99 2qynA1 GLU 95 HB2 -0.01 0.16 0.15 -0.04 2.09 2.35 2qynA1 GLU 95 HB3 -0.01 -0.11 -0.02 -0.04 1.99 1.81 2qynA1 GLU 95 HG2 -0.02 0.23 0.06 -0.04 2.34 2.58 2qynA1 GLU 95 HG3 -0.03 -0.09 -0.06 -0.04 2.34 2.12 2qynA1 LEU 96 H -0.01 0.59 -0.20 -0.55 8.37 8.20 2qynA1 LEU 96 HA -0.00 -0.01 0.36 -0.75 4.35 3.93 2qynA1 LEU 96 HB2 -0.01 0.12 0.07 -0.04 1.64 1.77 2qynA1 LEU 96 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.60 2qynA1 LEU 96 HG -0.01 0.08 -0.05 -0.04 1.64 1.62 2qynA1 LEU 96 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.72 2qynA1 LEU 96 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.71 2qynA1 GLU 97 H 0.00 0.39 -0.76 -0.55 8.60 7.68 2qynA1 GLU 97 HA 0.01 0.04 0.45 -0.75 4.29 4.04 2qynA1 GLU 97 HB2 0.01 0.30 0.13 -0.04 2.09 2.49 2qynA1 GLU 97 HB3 0.02 -0.08 0.07 -0.04 1.99 1.95 2qynA1 GLU 97 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 2qynA1 GLU 97 HG3 0.00 0.26 0.10 -0.04 2.34 2.65 2qynA1 ASP 98 H 0.02 0.48 -0.36 -0.55 8.40 7.99 2qynA1 ASP 98 HA 0.04 0.16 0.70 -0.75 4.63 4.77 2qynA1 ASP 98 HB2 0.03 0.06 0.08 -0.04 2.71 2.84 2qynA1 ASP 98 HB3 0.04 -0.05 0.14 -0.04 2.70 2.78 2qynA1 VAL 99 H 0.04 0.45 -0.50 -0.55 8.24 7.67 2qynA1 VAL 99 HA 0.05 -0.01 0.31 -0.75 4.13 3.73 2qynA1 VAL 99 HB 0.01 0.10 0.12 -0.04 2.12 2.31 2qynA1 VAL 99 HG13 0.07 0.02 -0.10 -0.04 0.97 0.91 2qynA1 VAL 99 HG23 -0.02 -0.02 -0.03 -0.04 0.95 0.83 2qynA1 ASN 100 H 0.10 0.12 -0.43 -0.55 8.53 7.78 2qynA1 ASN 100 HA 0.16 0.19 0.66 -0.75 4.76 5.01 2qynA1 ASN 100 HB2 0.08 0.00 -0.01 -0.04 2.88 2.91 2qynA1 ASN 100 HB3 0.06 0.02 0.12 -0.04 2.79 2.94 2qynA1 ASN 100 HD21 0.10 0.00 -0.03 -0.04 7.03 7.06 2qynA1 ASN 100 HD22 0.08 0.02 -0.01 -0.04 7.74 7.79 2qynA1 LYS 101 H 0.09 0.53 -0.37 -0.55 8.42 8.12 2qynA1 LYS 101 HA 0.13 0.16 0.96 -0.75 4.32 4.82 2qynA1 LYS 101 HB2 0.07 0.04 0.01 -0.04 1.87 1.94 2qynA1 LYS 101 HB3 0.09 0.03 -0.01 -0.04 1.79 1.86 2qynA1 LYS 101 HG2 0.06 0.04 -0.11 -0.04 1.46 1.40 2qynA1 LYS 101 HG3 0.06 -0.12 -0.21 -0.04 1.46 1.16 2qynA1 LYS 101 HD2 0.04 -0.05 0.01 -0.04 1.69 1.66 2qynA1 LYS 101 HD3 0.05 -0.00 -0.03 -0.04 1.68 1.65 2qynA1 LYS 101 HE2 0.04 -0.00 -0.04 -0.04 2.99 2.95 2qynA1 LYS 101 HE3 0.04 0.06 -0.02 -0.04 2.99 3.03 2qynA1 TRP 102 H 0.29 0.13 0.14 -0.55 7.97 7.98 2qynA1 TRP 102 HA -0.01 0.06 0.49 -0.75 4.62 4.40 2qynA1 TRP 102 HB2 -0.02 0.04 0.12 -0.04 3.23 3.33 2qynA1 TRP 102 HB3 -0.04 -0.01 0.06 -0.04 3.23 3.20 2qynA1 TRP 102 HD1 -0.10 0.01 -0.06 -0.04 7.22 7.02 2qynA1 TRP 102 HE1 -0.31 0.13 -0.18 -0.04 10.20 9.80 2qynA1 TRP 102 HE3 -0.00 0.02 -0.04 -0.04 7.59 7.53 2qynA1 TRP 102 HZ2 -0.41 0.03 -0.04 -0.04 7.44 6.97 2qynA1 TRP 102 HZ3 0.04 0.20 0.06 -0.04 7.13 7.38 2qynA1 TRP 102 HH2 0.22 0.02 -0.09 -0.04 7.19 7.30 2qynA1 GLY 103 H -0.50 0.13 0.19 -0.55 8.43 7.71 2qynA1 GLY 103 HA2 -0.18 -0.04 0.38 -0.51 4.01 3.66 2qynA1 GLY 103 HA3 -0.02 0.12 0.62 -0.51 4.01 4.21 2qynA1 LEU 104 H -0.09 0.19 -0.09 -0.55 8.37 7.83 2qynA1 LEU 104 HA 0.01 0.07 0.32 -0.75 4.35 4.00 2qynA1 LEU 104 HB2 -0.00 0.33 0.02 -0.04 1.64 1.95 2qynA1 LEU 104 HB3 -0.07 -0.07 0.03 -0.04 1.64 1.49 2qynA1 LEU 104 HG -0.01 -0.18 -0.53 -0.04 1.64 0.87 2qynA1 LEU 104 HD13 0.02 -0.03 -0.15 -0.04 0.93 0.72 2qynA1 LEU 104 HD23 -0.03 0.01 -0.14 -0.04 0.89 0.69 2qynA1 HIS 105 H 0.09 0.20 0.08 -0.55 8.41 8.23 2qynA1 HIS 105 HA -0.02 0.18 0.76 -0.75 4.63 4.81 2qynA1 HIS 105 HB2 -0.01 0.14 0.14 -0.04 3.26 3.49 2qynA1 HIS 105 HB3 -0.01 -0.05 0.25 -0.04 3.20 3.34 2qynA1 HIS 105 HD2 -0.00 0.08 0.01 -0.04 6.97 7.01 2qynA1 HIS 105 HE1 0.10 0.04 -0.03 -0.04 7.75 7.82 2qynA1 VAL 106 H -0.09 0.44 -0.04 -0.55 8.24 8.00 2qynA1 VAL 106 HA -0.06 0.09 0.27 -0.75 4.13 3.68 2qynA1 VAL 106 HB -0.12 0.11 -0.02 -0.04 2.12 2.05 2qynA1 VAL 106 HG13 -0.45 0.02 -0.03 -0.04 0.97 0.47 2qynA1 VAL 106 HG23 -0.14 0.01 -0.09 -0.04 0.95 0.68 2qynA1 PHE 107 H 0.03 0.14 -0.18 -0.55 8.34 7.77 2qynA1 PHE 107 HA -0.07 0.10 0.43 -0.75 4.62 4.32 2qynA1 PHE 107 HB2 0.19 -0.01 0.04 -0.04 3.15 3.33 2qynA1 PHE 107 HB3 -0.07 0.06 0.00 -0.04 3.06 3.01 2qynA1 PHE 107 HD2 -0.28 -0.00 0.02 -0.04 7.28 6.97 2qynA1 PHE 107 HE2 -0.90 0.06 0.01 -0.04 7.38 6.51 2qynA1 PHE 107 HZ -3.06 0.03 -0.08 -0.04 7.32 4.16 2qynA1 ARG 108 H 0.19 0.14 -0.26 -0.55 8.46 7.98 2qynA1 ARG 108 HA -0.12 0.08 0.44 -0.75 4.34 3.98 2qynA1 ARG 108 HB2 -0.71 -0.02 0.09 -0.04 1.90 1.22 2qynA1 ARG 108 HB3 -0.16 0.18 0.13 -0.04 1.80 1.91 2qynA1 ARG 108 HG2 -0.10 0.00 -0.16 -0.04 1.67 1.37 2qynA1 ARG 108 HG3 -0.16 -0.01 0.03 -0.04 1.67 1.49 2qynA1 ARG 108 HD2 -0.10 0.02 0.01 -0.04 3.22 3.11 2qynA1 ARG 108 HD3 -0.10 0.03 -0.01 -0.04 3.22 3.09 2qynA1 ILE 109 H -0.00 0.41 -0.18 -0.55 8.25 7.93 2qynA1 ILE 109 HA -0.03 0.05 0.35 -0.75 4.18 3.79 2qynA1 ILE 109 HB -0.03 0.06 0.06 -0.04 1.89 1.94 2qynA1 ILE 109 HG12 -0.02 0.00 -0.09 -0.04 1.49 1.35 2qynA1 ILE 109 HG13 -0.00 0.07 -0.05 -0.04 1.21 1.19 2qynA1 ILE 109 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.68 2qynA1 ILE 109 HD13 -0.01 0.01 -0.23 -0.04 0.88 0.61 2qynA1 ALA 110 H -0.03 0.44 -0.34 -0.55 8.40 7.93 2qynA1 ALA 110 HA -0.03 -0.07 0.34 -0.75 4.34 3.83 2qynA1 ALA 110 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 2qynA1 GLU 111 H -0.01 0.44 -0.20 -0.55 8.60 8.28 2qynA1 GLU 111 HA -0.02 0.04 0.50 -0.75 4.29 4.06 2qynA1 GLU 111 HB2 -0.04 0.09 0.18 -0.04 2.09 2.28 2qynA1 GLU 111 HB3 -0.03 -0.02 0.03 -0.04 1.99 1.93 2qynA1 GLU 111 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.28 2qynA1 GLU 111 HG3 -0.00 0.20 0.10 -0.04 2.34 2.60 2qynA1 LEU 112 H -0.03 0.66 -0.01 -0.55 8.37 8.43 2qynA1 LEU 112 HA -0.03 0.04 0.41 -0.75 4.35 4.02 2qynA1 LEU 112 HB2 -0.03 0.03 0.06 -0.04 1.64 1.67 2qynA1 LEU 112 HB3 -0.02 -0.03 0.04 -0.04 1.64 1.58 2qynA1 LEU 112 HG -0.05 0.10 0.04 -0.04 1.64 1.68 2qynA1 LEU 112 HD13 -0.04 -0.03 -0.20 -0.04 0.93 0.62 2qynA1 LEU 112 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 2qynA1 SER 113 H -0.02 0.34 -0.50 -0.55 8.46 7.73 2qynA1 SER 113 HA -0.01 0.18 0.72 -0.75 4.49 4.62 2qynA1 SER 113 HB2 -0.02 -0.01 0.03 -0.04 3.95 3.91 2qynA1 SER 113 HB3 -0.02 0.02 -0.06 -0.04 3.93 3.84 2qynA1 GLY 114 H -0.02 0.39 -0.39 -0.55 8.43 7.87 2qynA1 GLY 114 HA2 -0.02 0.05 0.30 -0.51 4.01 3.84 2qynA1 GLY 114 HA3 -0.01 0.06 0.42 -0.51 4.01 3.96 2qynA1 ASN 115 H -0.02 0.61 0.08 -0.55 8.53 8.66 2qynA1 ASN 115 HA -0.02 -0.03 0.32 -0.75 4.76 4.28 2qynA1 ASN 115 HB2 -0.01 -0.04 -0.13 -0.04 2.88 2.66 2qynA1 ASN 115 HB3 -0.01 0.20 0.19 -0.04 2.79 3.13 2qynA1 ASN 115 HD21 0.00 -0.05 0.07 -0.04 7.03 7.01 2qynA1 ASN 115 HD22 -0.01 0.06 0.08 -0.04 7.74 7.84 2qynA1 ARG 116 H -0.03 0.10 -0.40 -0.55 8.46 7.58 2qynA1 ARG 116 HA -0.04 0.18 0.79 -0.75 4.34 4.52 2qynA1 ARG 116 HB2 -0.02 0.20 0.05 -0.04 1.90 2.08 2qynA1 ARG 116 HB3 -0.03 -0.20 0.16 -0.04 1.80 1.70 2qynA1 ARG 116 HG2 -0.02 0.22 -0.42 -0.04 1.67 1.41 2qynA1 ARG 116 HG3 -0.02 -0.02 -0.03 -0.04 1.67 1.56 2qynA1 ARG 116 HD2 -0.03 -0.15 0.04 -0.04 3.22 3.04 2qynA1 ARG 116 HD3 -0.03 0.15 0.07 -0.04 3.22 3.36 2qynA1 PRO 117 HA -0.05 0.10 0.32 -0.51 4.44 4.30 2qynA1 PRO 117 HB2 -0.09 0.06 -0.08 -0.04 2.28 2.13 2qynA1 PRO 117 HB3 -0.06 0.03 -0.05 -0.04 2.02 1.90 2qynA1 PRO 117 HG2 -0.09 0.03 -0.14 -0.04 2.03 1.78 2qynA1 PRO 117 HG3 -0.07 0.02 -0.09 -0.04 2.03 1.85 2qynA1 PRO 117 HD2 -0.05 0.34 -0.51 -0.04 3.68 3.42 2qynA1 PRO 117 HD3 -0.04 0.07 -0.07 -0.04 3.65 3.57 2qynA1 LEU 118 H -0.09 0.18 -0.20 -0.55 8.37 7.71 2qynA1 LEU 118 HA -0.10 0.07 0.42 -0.75 4.35 3.98 2qynA1 LEU 118 HB2 -0.20 0.09 0.11 -0.04 1.64 1.60 2qynA1 LEU 118 HB3 -0.12 0.00 0.07 -0.04 1.64 1.55 2qynA1 LEU 118 HG -0.09 -0.01 -0.20 -0.04 1.64 1.30 2qynA1 LEU 118 HD13 -0.12 -0.03 -0.11 -0.04 0.93 0.63 2qynA1 LEU 118 HD23 -0.16 0.02 -0.06 -0.04 0.89 0.65 2qynA1 THR 119 H -0.06 0.11 -0.29 -0.55 8.28 7.49 2qynA1 THR 119 HA -0.06 0.06 0.33 -0.75 4.39 3.98 2qynA1 THR 119 HB -0.03 0.09 0.09 -0.04 4.32 4.42 2qynA1 THR 119 HG23 -0.04 0.00 -0.13 -0.04 1.22 1.01 2qynA1 VAL 120 H -0.02 0.53 -0.07 -0.55 8.24 8.13 2qynA1 VAL 120 HA 0.06 0.05 0.39 -0.75 4.13 3.87 2qynA1 VAL 120 HB 0.00 -0.02 -0.00 -0.04 2.12 2.06 2qynA1 VAL 120 HG13 0.00 0.04 0.02 -0.04 0.97 0.99 2qynA1 VAL 120 HG23 -0.02 0.04 -0.04 -0.04 0.95 0.89 2qynA1 ILE 121 H -0.03 0.56 -0.17 -0.55 8.25 8.06 2qynA1 ILE 121 HA -0.02 0.05 0.48 -0.75 4.18 3.93 2qynA1 ILE 121 HB -0.05 0.15 0.15 -0.04 1.89 2.10 2qynA1 ILE 121 HG12 -0.03 -0.01 -0.01 -0.04 1.49 1.39 2qynA1 ILE 121 HG13 -0.04 -0.05 -0.01 -0.04 1.21 1.08 2qynA1 ILE 121 HG23 -0.04 0.02 -0.13 -0.04 0.93 0.74 2qynA1 ILE 121 HD13 -0.06 -0.02 -0.10 -0.04 0.88 0.66 2qynA1 MET 122 H -0.01 0.57 -0.13 -0.55 8.47 8.35 2qynA1 MET 122 HA 0.09 0.03 0.40 -0.75 4.52 4.28 2qynA1 MET 122 HB2 -0.05 0.17 0.18 -0.04 2.15 2.41 2qynA1 MET 122 HB3 -0.14 -0.07 -0.05 -0.04 2.03 1.73 2qynA1 MET 122 HG2 -0.01 -0.01 0.05 -0.04 2.63 2.62 2qynA1 MET 122 HG3 -0.02 -0.02 -0.02 -0.04 2.56 2.46 2qynA1 MET 122 HE3 0.12 -0.01 -0.10 -0.04 2.10 2.07 2qynA1 HIS 123 H 0.07 0.64 -0.15 -0.55 8.41 8.43 2qynA1 HIS 123 HA -0.07 -0.03 0.35 -0.75 4.63 4.13 2qynA1 HIS 123 HB2 -0.06 0.09 0.10 -0.04 3.26 3.35 2qynA1 HIS 123 HB3 -0.02 0.08 0.11 -0.04 3.20 3.32 2qynA1 HIS 123 HD2 0.02 -0.08 0.07 -0.04 6.97 6.94 2qynA1 HIS 123 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.66 2qynA1 THR 124 H 0.02 0.57 -0.24 -0.55 8.28 8.08 2qynA1 THR 124 HA -0.12 -0.01 0.41 -0.75 4.39 3.91 2qynA1 THR 124 HB -0.03 0.10 0.18 -0.04 4.32 4.53 2qynA1 THR 124 HG23 -0.04 -0.00 -0.07 -0.04 1.22 1.07 2qynA1 ILE 125 H 0.02 0.60 -0.16 -0.55 8.25 8.17 2qynA1 ILE 125 HA -0.18 0.05 0.43 -0.75 4.18 3.72 2qynA1 ILE 125 HB 0.08 0.07 0.13 -0.04 1.89 2.13 2qynA1 ILE 125 HG12 -0.78 -0.00 -0.02 -0.04 1.49 0.65 2qynA1 ILE 125 HG13 -0.16 0.09 0.06 -0.04 1.21 1.16 2qynA1 ILE 125 HG23 -0.17 -0.02 -0.15 -0.04 0.93 0.55 2qynA1 ILE 125 HD13 -0.07 -0.02 -0.14 -0.04 0.88 0.60 2qynA1 PHE 126 H 0.40 0.68 -0.12 -0.55 8.34 8.75 2qynA1 PHE 126 HA 0.07 0.00 0.39 -0.75 4.62 4.32 2qynA1 PHE 126 HB2 0.12 0.19 0.14 -0.04 3.15 3.55 2qynA1 PHE 126 HB3 0.10 -0.15 -0.06 -0.04 3.06 2.91 2qynA1 PHE 126 HD2 0.07 0.04 -0.07 -0.04 7.28 7.27 2qynA1 PHE 126 HE2 0.07 0.01 -0.11 -0.04 7.38 7.32 2qynA1 PHE 126 HZ 0.14 0.01 -0.08 -0.04 7.32 7.34 2qynA1 GLN 127 H 0.14 0.58 -0.20 -0.55 8.47 8.44 2qynA1 GLN 127 HA 0.09 -0.09 0.46 -0.75 4.36 4.07 2qynA1 GLN 127 HB2 -0.04 0.17 0.16 -0.04 2.15 2.40 2qynA1 GLN 127 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.97 2qynA1 GLN 127 HG2 0.08 -0.13 0.03 -0.04 2.40 2.35 2qynA1 GLN 127 HG3 -0.07 0.29 0.08 -0.04 2.39 2.66 2qynA1 GLN 127 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.84 2qynA1 GLN 127 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62 2qynA1 GLU 128 H 0.02 0.58 -0.12 -0.55 8.60 8.54 2qynA1 GLU 128 HA 0.03 0.00 0.40 -0.75 4.29 3.97 2qynA1 GLU 128 HB2 0.01 0.07 0.13 -0.04 2.09 2.26 2qynA1 GLU 128 HB3 -0.01 0.08 0.17 -0.04 1.99 2.20 2qynA1 GLU 128 HG2 0.16 -0.02 -0.06 -0.04 2.34 2.38 2qynA1 GLU 128 HG3 0.12 0.01 -0.16 -0.04 2.34 2.27 2qynA1 ARG 129 H 0.03 0.52 -0.22 -0.55 8.46 8.23 2qynA1 ARG 129 HA 0.05 0.17 0.71 -0.75 4.34 4.52 2qynA1 ARG 129 HB2 -0.03 0.01 0.06 -0.04 1.90 1.89 2qynA1 ARG 129 HB3 0.02 -0.08 0.10 -0.04 1.80 1.80 2qynA1 ARG 129 HG2 0.12 0.02 -0.04 -0.04 1.67 1.73 2qynA1 ARG 129 HG3 0.13 0.04 -0.07 -0.04 1.67 1.73 2qynA1 ARG 129 HD2 0.05 -0.02 -0.09 -0.04 3.22 3.11 2qynA1 ARG 129 HD3 0.07 -0.07 -0.06 -0.04 3.22 3.11 2qynA1 ASP 130 H 0.04 0.38 -0.52 -0.55 8.40 7.75 2qynA1 ASP 130 HA 0.04 -0.01 0.37 -0.75 4.63 4.28 2qynA1 ASP 130 HB2 0.02 0.10 -0.20 -0.04 2.71 2.59 2qynA1 ASP 130 HB3 0.00 0.12 0.10 -0.04 2.70 2.88 2qynA1 LEU 131 H 0.02 0.57 -0.11 -0.55 8.37 8.30 2qynA1 LEU 131 HA 0.07 0.08 0.42 -0.75 4.35 4.17 2qynA1 LEU 131 HB2 -0.27 -0.01 0.05 -0.04 1.64 1.36 2qynA1 LEU 131 HB3 -0.09 -0.03 -0.02 -0.04 1.64 1.46 2qynA1 LEU 131 HG -0.12 0.06 -0.12 -0.04 1.64 1.41 2qynA1 LEU 131 HD13 -0.72 -0.01 -0.09 -0.04 0.93 0.07 2qynA1 LEU 131 HD23 0.10 -0.00 -0.05 -0.04 0.89 0.90 2qynA1 LEU 132 H 0.16 0.19 -0.21 -0.55 8.37 7.97 2qynA1 LEU 132 HA 0.21 0.08 0.42 -0.75 4.35 4.31 2qynA1 LEU 132 HB2 0.13 -0.03 0.02 -0.04 1.64 1.72 2qynA1 LEU 132 HB3 0.11 0.14 -0.01 -0.04 1.64 1.84 2qynA1 LEU 132 HG 0.27 -0.01 -0.08 -0.04 1.64 1.78 2qynA1 LEU 132 HD13 0.26 0.01 -0.16 -0.04 0.93 1.00 2qynA1 LEU 132 HD23 0.11 0.05 -0.06 -0.04 0.89 0.94 2qynA1 LYS 133 H 0.06 0.13 -0.25 -0.55 8.42 7.80 2qynA1 LYS 133 HA 0.03 0.08 0.44 -0.75 4.32 4.11 2qynA1 LYS 133 HB2 0.01 0.12 0.13 -0.04 1.87 2.08 2qynA1 LYS 133 HB3 -0.00 0.03 -0.00 -0.04 1.79 1.77 2qynA1 LYS 133 HG2 0.03 0.00 -0.00 -0.04 1.46 1.45 2qynA1 LYS 133 HG3 0.04 -0.08 0.01 -0.04 1.46 1.39 2qynA1 LYS 133 HD2 0.02 0.05 0.04 -0.04 1.69 1.75 2qynA1 LYS 133 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2qynA1 LYS 133 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 2qynA1 LYS 133 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 2qynA1 THR 134 H -0.04 0.46 -0.03 -0.55 8.28 8.12 2qynA1 THR 134 HA -0.18 0.03 0.36 -0.75 4.39 3.85 2qynA1 THR 134 HB -0.27 0.00 0.12 -0.04 4.32 4.13 2qynA1 THR 134 HG23 -0.80 -0.03 -0.09 -0.04 1.22 0.26 2qynA1 PHE 135 H 0.07 0.45 -0.30 -0.55 8.34 8.02 2qynA1 PHE 135 HA 0.04 0.17 0.80 -0.75 4.62 4.87 2qynA1 PHE 135 HB2 0.09 0.14 0.03 -0.04 3.15 3.36 2qynA1 PHE 135 HB3 0.10 -0.04 0.07 -0.04 3.06 3.14 2qynA1 PHE 135 HD2 0.02 0.06 -0.02 -0.04 7.28 7.30 2qynA1 PHE 135 HE2 -0.00 -0.01 -0.10 -0.04 7.38 7.23 2qynA1 PHE 135 HZ 0.01 -0.23 -0.41 -0.04 7.32 6.64 2qynA1 LYS 136 H 0.06 0.29 -0.53 -0.55 8.42 7.68 2qynA1 LYS 136 HA 0.06 0.04 0.32 -0.75 4.32 3.98 2qynA1 LYS 136 HB2 0.07 0.08 -0.09 -0.04 1.87 1.89 2qynA1 LYS 136 HB3 0.05 -0.09 0.13 -0.04 1.79 1.84 2qynA1 LYS 136 HG2 0.02 0.02 0.03 -0.04 1.46 1.48 2qynA1 LYS 136 HG3 0.02 0.07 -0.19 -0.04 1.46 1.32 2qynA1 LYS 136 HD2 0.03 0.03 -0.04 -0.04 1.69 1.68 2qynA1 LYS 136 HD3 0.02 -0.06 -0.00 -0.04 1.68 1.60 2qynA1 LYS 136 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 2qynA1 LYS 136 HE3 0.01 -0.06 0.00 -0.04 2.99 2.90 2qynA1 ILE 137 H 0.13 0.44 -0.00 -0.55 8.25 8.26 2qynA1 ILE 137 HA 0.05 0.22 0.75 -0.75 4.18 4.45 2qynA1 ILE 137 HB 0.15 -0.17 0.06 -0.04 1.89 1.89 2qynA1 ILE 137 HG12 0.13 0.29 -0.05 -0.04 1.49 1.82 2qynA1 ILE 137 HG13 0.24 -0.06 -0.23 -0.04 1.21 1.12 2qynA1 ILE 137 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.78 2qynA1 ILE 137 HD13 0.32 -0.06 -0.14 -0.04 0.88 0.96 2qynA1 PRO 138 HA 0.02 0.05 0.45 -0.51 4.44 4.46 2qynA1 PRO 138 HB2 -0.01 -0.16 0.09 -0.04 2.28 2.16 2qynA1 PRO 138 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2qynA1 PRO 138 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 2qynA1 PRO 138 HG3 0.01 0.10 0.03 -0.04 2.03 2.14 2qynA1 PRO 138 HD2 -0.01 0.05 0.20 -0.04 3.68 3.87 2qynA1 PRO 138 HD3 0.02 0.51 0.34 -0.04 3.65 4.48 2qynA1 VAL 139 H 0.01 0.19 0.19 -0.55 8.24 8.08 2qynA1 VAL 139 HA -0.03 0.11 0.35 -0.75 4.13 3.80 2qynA1 VAL 139 HB 0.04 0.07 0.14 -0.04 2.12 2.32 2qynA1 VAL 139 HG13 0.00 0.01 0.03 -0.04 0.97 0.98 2qynA1 VAL 139 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.85 2qynA1 ASP 140 H -0.02 0.10 -0.13 -0.55 8.40 7.80 2qynA1 ASP 140 HA -0.05 0.09 0.40 -0.75 4.63 4.31 2qynA1 ASP 140 HB2 -0.02 0.07 0.02 -0.04 2.71 2.74 2qynA1 ASP 140 HB3 -0.02 0.01 0.07 -0.04 2.70 2.72 2qynA1 THR 141 H -0.03 0.06 -0.39 -0.55 8.28 7.37 2qynA1 THR 141 HA -0.02 0.31 0.43 -0.75 4.39 4.35 2qynA1 THR 141 HB -0.04 0.14 0.00 -0.04 4.32 4.38 2qynA1 THR 141 HG23 -0.05 0.03 -0.54 -0.04 1.22 0.62 2qynA1 LEU 142 H -0.07 0.50 -0.17 -0.55 8.37 8.08 2qynA1 LEU 142 HA -0.11 0.03 0.37 -0.75 4.35 3.89 2qynA1 LEU 142 HB2 -0.11 0.02 -0.01 -0.04 1.64 1.50 2qynA1 LEU 142 HB3 -0.16 0.09 0.12 -0.04 1.64 1.65 2qynA1 LEU 142 HG -0.28 -0.02 -0.27 -0.04 1.64 1.03 2qynA1 LEU 142 HD13 -0.50 -0.00 -0.04 -0.04 0.93 0.34 2qynA1 LEU 142 HD23 -0.20 -0.00 -0.08 -0.04 0.89 0.57 2qynA1 ILE 143 H -0.14 0.57 -0.09 -0.55 8.25 8.04 2qynA1 ILE 143 HA -0.15 -0.02 0.35 -0.75 4.18 3.61 2qynA1 ILE 143 HB -0.10 0.07 0.10 -0.04 1.89 1.92 2qynA1 ILE 143 HG12 -0.29 0.25 0.10 -0.04 1.49 1.51 2qynA1 ILE 143 HG13 -0.20 -0.04 -0.02 -0.04 1.21 0.91 2qynA1 ILE 143 HG23 -0.08 -0.01 -0.07 -0.04 0.93 0.73 2qynA1 ILE 143 HD13 -0.58 -0.02 -0.04 -0.04 0.88 0.20 2qynA1 THR 144 H -0.05 0.51 -0.25 -0.55 8.28 7.95 2qynA1 THR 144 HA -0.03 -0.04 0.43 -0.75 4.39 4.00 2qynA1 THR 144 HB 0.00 0.28 0.25 -0.04 4.32 4.81 2qynA1 THR 144 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 2qynA1 TYR 145 H 0.06 0.62 -0.04 -0.55 8.29 8.39 2qynA1 TYR 145 HA -0.04 0.06 0.46 -0.75 4.56 4.28 2qynA1 TYR 145 HB2 -0.09 0.14 0.23 -0.04 3.06 3.30 2qynA1 TYR 145 HB3 -0.12 0.03 0.20 -0.04 2.98 3.04 2qynA1 TYR 145 HD2 -0.05 0.05 -0.12 -0.04 7.15 6.98 2qynA1 TYR 145 HE2 0.07 -0.03 -0.15 -0.04 6.85 6.70 2qynA1 LEU 146 H -0.01 0.68 -0.06 -0.55 8.37 8.43 2qynA1 LEU 146 HA -0.18 0.00 0.36 -0.75 4.35 3.78 2qynA1 LEU 146 HB2 -0.09 0.10 0.13 -0.04 1.64 1.74 2qynA1 LEU 146 HB3 -0.09 -0.14 -0.02 -0.04 1.64 1.35 2qynA1 LEU 146 HG -0.07 0.18 0.04 -0.04 1.64 1.76 2qynA1 LEU 146 HD13 -0.18 -0.01 -0.07 -0.04 0.93 0.63 2qynA1 LEU 146 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 2qynA1 MET 147 H -0.09 0.62 -0.17 -0.55 8.47 8.28 2qynA1 MET 147 HA -0.06 -0.04 0.46 -0.75 4.52 4.13 2qynA1 MET 147 HB2 -0.05 0.13 0.14 -0.04 2.15 2.34 2qynA1 MET 147 HB3 -0.04 -0.04 0.05 -0.04 2.03 1.96 2qynA1 MET 147 HG2 -0.05 -0.11 0.04 -0.04 2.63 2.47 2qynA1 MET 147 HG3 -0.06 0.34 0.15 -0.04 2.56 2.94 2qynA1 MET 147 HE3 -0.02 -0.01 0.00 -0.04 2.10 2.03 2qynA1 THR 148 H -0.12 0.51 -0.21 -0.55 8.28 7.90 2qynA1 THR 148 HA 0.01 0.01 0.45 -0.75 4.39 4.10 2qynA1 THR 148 HB -0.20 0.12 0.16 -0.04 4.32 4.36 2qynA1 THR 148 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.09 2qynA1 LEU 149 H -0.37 0.71 -0.05 -0.55 8.37 8.11 2qynA1 LEU 149 HA -0.21 0.03 0.39 -0.75 4.35 3.81 2qynA1 LEU 149 HB2 -0.80 0.04 0.05 -0.04 1.64 0.89 2qynA1 LEU 149 HB3 -0.31 0.03 0.13 -0.04 1.64 1.45 2qynA1 LEU 149 HG 0.07 -0.04 -0.30 -0.04 1.64 1.33 2qynA1 LEU 149 HD13 -0.12 -0.00 -0.01 -0.04 0.93 0.75 2qynA1 LEU 149 HD23 -0.03 0.00 -0.20 -0.04 0.89 0.62 2qynA1 GLU 150 H -0.08 0.70 -0.10 -0.55 8.60 8.58 2qynA1 GLU 150 HA 0.10 -0.06 0.40 -0.75 4.29 3.98 2qynA1 GLU 150 HB2 -0.06 -0.04 0.13 -0.04 2.09 2.08 2qynA1 GLU 150 HB3 -0.04 0.15 0.17 -0.04 1.99 2.24 2qynA1 GLU 150 HG2 -0.03 0.15 -0.02 -0.04 2.34 2.40 2qynA1 GLU 150 HG3 -0.05 -0.10 0.12 -0.04 2.34 2.26 2qynA1 ASP 151 H 0.01 0.48 -0.32 -0.55 8.40 8.02 2qynA1 ASP 151 HA -0.03 -0.02 0.45 -0.75 4.63 4.27 2qynA1 ASP 151 HB2 0.04 0.20 0.19 -0.04 2.71 3.09 2qynA1 ASP 151 HB3 -0.11 -0.09 0.06 -0.04 2.70 2.52 2qynA1 HIS 152 H 0.14 0.39 -0.41 -0.55 8.41 7.99 2qynA1 HIS 152 HA -0.14 0.10 0.68 -0.75 4.63 4.52 2qynA1 HIS 152 HB2 -0.14 0.13 0.13 -0.04 3.26 3.34 2qynA1 HIS 152 HB3 -0.17 -0.13 0.12 -0.04 3.20 2.98 2qynA1 HIS 152 HD2 -0.06 -0.05 -0.00 -0.04 6.97 6.82 2qynA1 HIS 152 HE1 -0.04 -0.05 -0.02 -0.04 7.75 7.59 2qynA1 TYR 153 H 0.13 0.49 -0.35 -0.55 8.29 8.00 2qynA1 TYR 153 HA -0.02 -0.11 0.80 -0.75 4.56 4.48 2qynA1 TYR 153 HB2 -0.04 0.26 0.16 -0.04 3.06 3.40 2qynA1 TYR 153 HB3 -0.00 -0.19 -0.04 -0.04 2.98 2.71 2qynA1 TYR 153 HD2 -0.03 0.13 -0.13 -0.04 7.15 7.08 2qynA1 TYR 153 HE2 -0.13 0.05 -0.21 -0.04 6.85 6.52 2qynA1 HIS 154 H 0.19 0.21 0.18 -0.55 8.41 8.44 2qynA1 HIS 154 HA 0.05 0.17 0.69 -0.75 4.63 4.79 2qynA1 HIS 154 HB2 0.11 0.13 0.18 -0.04 3.26 3.64 2qynA1 HIS 154 HB3 0.07 -0.17 -0.05 -0.04 3.20 3.00 2qynA1 HIS 154 HD2 0.09 0.20 -0.32 -0.04 6.97 6.90 2qynA1 HIS 154 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.68 2qynA1 ALA 155 H 0.10 0.29 0.23 -0.55 8.40 8.46 2qynA1 ALA 155 HA 0.07 0.03 0.44 -0.75 4.34 4.13 2qynA1 ALA 155 HB3 0.04 0.03 0.13 -0.04 1.41 1.56 2qynA1 ASP 156 H 0.14 0.03 -0.38 -0.55 8.40 7.64 2qynA1 ASP 156 HA 0.04 0.24 0.81 -0.75 4.63 4.97 2qynA1 ASP 156 HB2 0.02 0.01 0.14 -0.04 2.71 2.85 2qynA1 ASP 156 HB3 0.04 0.01 -0.00 -0.04 2.70 2.70 2qynA1 VAL 157 H 0.11 0.41 -0.41 -0.55 8.24 7.79 2qynA1 VAL 157 HA 0.05 0.13 0.75 -0.75 4.13 4.31 2qynA1 VAL 157 HB 0.17 0.16 -0.05 -0.04 2.12 2.36 2qynA1 VAL 157 HG13 0.13 -0.06 -0.13 -0.04 0.97 0.86 2qynA1 VAL 157 HG23 0.08 0.04 -0.20 -0.04 0.95 0.82 2qynA1 ALA 158 H 0.04 0.16 0.06 -0.55 8.40 8.12 2qynA1 ALA 158 HA 0.03 0.14 0.32 -0.75 4.34 4.07 2qynA1 ALA 158 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 2qynA1 TYR 159 H 0.09 -0.02 -0.15 -0.55 8.29 7.66 2qynA1 TYR 159 HA 0.06 0.24 0.97 -0.75 4.56 5.08 2qynA1 TYR 159 HB2 -0.19 0.02 -0.40 -0.04 3.06 2.45 2qynA1 TYR 159 HB3 -0.34 -0.06 0.06 -0.04 2.98 2.60 2qynA1 TYR 159 HD2 -0.86 0.01 -0.11 -0.04 7.15 6.15 2qynA1 TYR 159 HE2 -0.64 0.01 -0.02 -0.04 6.85 6.17 2qynA1 HIS 160 H 0.07 0.04 -0.01 -0.55 8.41 7.97 2qynA1 HIS 160 HA -0.12 0.13 0.52 -0.75 4.63 4.41 2qynA1 HIS 160 HB2 -0.30 -0.07 0.16 -0.04 3.26 3.02 2qynA1 HIS 160 HB3 -0.30 0.10 0.19 -0.04 3.20 3.15 2qynA1 HIS 160 HD2 -0.11 0.08 -0.02 -0.04 6.97 6.87 2qynA1 HIS 160 HE1 -0.19 -0.00 -0.04 -0.04 7.75 7.48 2qynA1 ASN 161 H 0.01 0.47 0.03 -0.55 8.53 8.49 2qynA1 ASN 161 HA 0.26 0.22 0.83 -0.75 4.76 5.31 2qynA1 ASN 161 HB2 0.07 -0.17 0.10 -0.04 2.88 2.84 2qynA1 ASN 161 HB3 0.11 0.33 -0.09 -0.04 2.79 3.10 2qynA1 ASN 161 HD21 0.06 0.11 -0.10 -0.04 7.03 7.05 2qynA1 ASN 161 HD22 0.06 0.61 -0.16 -0.04 7.74 8.21 2qynA1 ASN 162 H -0.00 0.30 0.05 -0.55 8.53 8.33 2qynA1 ASN 162 HA -0.75 0.12 0.41 -0.75 4.76 3.79 2qynA1 ASN 162 HB2 -0.18 -0.11 0.10 -0.04 2.88 2.65 2qynA1 ASN 162 HB3 -0.08 0.23 0.15 -0.04 2.79 3.05 2qynA1 ASN 162 HD21 -0.03 0.06 -0.04 -0.04 7.03 6.98 2qynA1 ASN 162 HD22 -0.06 -0.09 -0.07 -0.04 7.74 7.48 2qynA1 ILE 163 H -0.04 0.16 -0.25 -0.55 8.25 7.57 2qynA1 ILE 163 HA -0.08 0.05 0.44 -0.75 4.18 3.83 2qynA1 ILE 163 HB 0.10 0.08 0.01 -0.04 1.89 2.04 2qynA1 ILE 163 HG12 -0.03 -0.02 -0.02 -0.04 1.49 1.38 2qynA1 ILE 163 HG13 -0.00 -0.04 0.03 -0.04 1.21 1.16 2qynA1 ILE 163 HG23 -0.23 0.00 -0.11 -0.04 0.93 0.55 2qynA1 ILE 163 HD13 0.08 0.03 0.00 -0.04 0.88 0.95 2qynA1 HIS 164 H 0.04 0.17 -0.15 -0.55 8.41 7.93 2qynA1 HIS 164 HA -0.42 0.03 0.44 -0.75 4.63 3.93 2qynA1 HIS 164 HB2 -0.60 0.13 0.18 -0.04 3.26 2.93 2qynA1 HIS 164 HB3 -0.26 0.10 0.22 -0.04 3.20 3.22 2qynA1 HIS 164 HD2 -0.03 0.00 -0.12 -0.04 6.97 6.77 2qynA1 HIS 164 HE1 -0.06 0.17 0.07 -0.04 7.75 7.89 2qynA1 ALA 165 H -0.32 0.39 -0.17 -0.55 8.40 7.75 2qynA1 ALA 165 HA -0.25 0.10 0.36 -0.75 4.34 3.80 2qynA1 ALA 165 HB3 -0.66 0.05 0.06 -0.04 1.41 0.82 2qynA1 ALA 166 H -0.23 0.47 -0.25 -0.55 8.40 7.84 2qynA1 ALA 166 HA -0.13 0.03 0.34 -0.75 4.34 3.83 2qynA1 ALA 166 HB3 -0.12 0.00 -0.10 -0.04 1.41 1.15 2qynA1 ASP 167 H -0.18 0.52 -0.28 -0.55 8.40 7.91 2qynA1 ASP 167 HA -0.16 -0.03 0.42 -0.75 4.63 4.10 2qynA1 ASP 167 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.71 2qynA1 ASP 167 HB3 -0.39 0.15 0.18 -0.04 2.70 2.60 2qynA1 VAL 168 H -0.36 0.64 -0.11 -0.55 8.24 7.86 2qynA1 VAL 168 HA -0.24 0.05 0.36 -0.75 4.13 3.54 2qynA1 VAL 168 HB -0.26 0.15 0.10 -0.04 2.12 2.07 2qynA1 VAL 168 HG13 -0.43 -0.03 -0.13 -0.04 0.97 0.35 2qynA1 VAL 168 HG23 -0.52 0.05 -0.06 -0.04 0.95 0.38 2qynA1 VAL 169 H -0.14 0.58 -0.23 -0.55 8.24 7.90 2qynA1 VAL 169 HA -0.03 0.02 0.35 -0.75 4.13 3.71 2qynA1 VAL 169 HB -0.07 0.09 0.12 -0.04 2.12 2.23 2qynA1 VAL 169 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.71 2qynA1 VAL 169 HG23 -0.03 0.06 -0.13 -0.04 0.95 0.81 2qynA1 GLN 170 H -0.08 0.60 -0.11 -0.55 8.47 8.34 2qynA1 GLN 170 HA 0.07 0.04 0.40 -0.75 4.36 4.11 2qynA1 GLN 170 HB2 -0.05 0.02 0.11 -0.04 2.15 2.18 2qynA1 GLN 170 HB3 -0.09 0.02 0.09 -0.04 2.02 2.00 2qynA1 GLN 170 HG2 0.08 0.11 0.12 -0.04 2.40 2.66 2qynA1 GLN 170 HG3 -0.01 -0.10 0.01 -0.04 2.39 2.25 2qynA1 GLN 170 HE21 0.04 0.31 -0.06 -0.04 6.97 7.22 2qynA1 GLN 170 HE22 0.11 0.50 0.02 -0.04 7.69 8.28 2qynA1 SER 171 H -0.12 0.57 -0.23 -0.55 8.46 8.12 2qynA1 SER 171 HA -0.08 -0.00 0.45 -0.75 4.49 4.10 2qynA1 SER 171 HB2 -0.14 0.08 0.15 -0.04 3.95 4.00 2qynA1 SER 171 HB3 -0.12 -0.06 0.04 -0.04 3.93 3.75 2qynA1 THR 172 H -0.01 0.67 -0.14 -0.55 8.28 8.25 2qynA1 THR 172 HA 0.01 0.00 0.36 -0.75 4.39 4.01 2qynA1 THR 172 HB 0.00 0.15 0.14 -0.04 4.32 4.57 2qynA1 THR 172 HG23 -0.01 -0.01 -0.26 -0.04 1.22 0.89 2qynA1 HIS 173 H 0.15 0.53 -0.26 -0.55 8.41 8.30 2qynA1 HIS 173 HA 0.05 -0.04 0.32 -0.75 4.63 4.20 2qynA1 HIS 173 HB2 0.05 -0.05 0.06 -0.04 3.26 3.28 2qynA1 HIS 173 HB3 0.04 0.19 0.17 -0.04 3.20 3.56 2qynA1 HIS 173 HD2 0.05 0.32 -0.04 -0.04 6.97 7.26 2qynA1 HIS 173 HE1 0.04 -0.02 -0.09 -0.04 7.75 7.65 2qynA1 VAL 174 H 0.15 0.44 -0.27 -0.55 8.24 8.02 2qynA1 VAL 174 HA -0.10 0.07 0.43 -0.75 4.13 3.77 2qynA1 VAL 174 HB 0.50 0.06 0.08 -0.04 2.12 2.72 2qynA1 VAL 174 HG13 0.24 -0.02 -0.15 -0.04 0.97 0.99 2qynA1 VAL 174 HG23 0.19 0.05 -0.24 -0.04 0.95 0.92 2qynA1 LEU 175 H 0.20 0.56 -0.11 -0.55 8.37 8.47 2qynA1 LEU 175 HA 0.14 -0.02 0.34 -0.75 4.35 4.06 2qynA1 LEU 175 HB2 0.03 0.10 0.10 -0.04 1.64 1.83 2qynA1 LEU 175 HB3 0.03 -0.07 -0.00 -0.04 1.64 1.56 2qynA1 LEU 175 HG 0.37 0.23 0.03 -0.04 1.64 2.22 2qynA1 LEU 175 HD13 -0.25 -0.02 -0.09 -0.04 0.93 0.52 2qynA1 LEU 175 HD23 0.03 -0.03 -0.06 -0.04 0.89 0.79 2qynA1 LEU 176 H 0.06 0.56 -0.32 -0.55 8.37 8.13 2qynA1 LEU 176 HA 0.15 -0.02 0.39 -0.75 4.35 4.12 2qynA1 LEU 176 HB2 0.04 0.20 0.07 -0.04 1.64 1.92 2qynA1 LEU 176 HB3 0.08 -0.08 -0.02 -0.04 1.64 1.58 2qynA1 LEU 176 HG 0.02 0.09 -0.05 -0.04 1.64 1.66 2qynA1 LEU 176 HD13 0.05 -0.04 -0.10 -0.04 0.93 0.81 2qynA1 LEU 176 HD23 -0.05 -0.03 -0.03 -0.04 0.89 0.73 2qynA1 SER 177 H 0.00 0.40 -0.46 -0.55 8.46 7.86 2qynA1 SER 177 HA 0.03 0.05 0.53 -0.75 4.49 4.35 2qynA1 SER 177 HB2 -0.05 0.14 0.10 -0.04 3.95 4.10 2qynA1 SER 177 HB3 -0.02 -0.10 0.13 -0.04 3.93 3.90 2qynA1 THR 178 H 0.10 0.36 -0.50 -0.55 8.28 7.69 2qynA1 THR 178 HA 0.03 0.07 0.40 -0.75 4.39 4.14 2qynA1 THR 178 HB 0.15 0.13 0.12 -0.04 4.32 4.67 2qynA1 THR 178 HG23 0.11 -0.04 -0.08 -0.04 1.22 1.17 2qynA1 PRO 179 HA 0.00 0.07 0.46 -0.51 4.44 4.46 2qynA1 PRO 179 HB2 -0.02 0.01 0.13 -0.04 2.28 2.37 2qynA1 PRO 179 HB3 -0.01 0.04 0.12 -0.04 2.02 2.12 2qynA1 PRO 179 HG2 -0.01 0.01 0.14 -0.04 2.03 2.13 2qynA1 PRO 179 HG3 -0.00 0.07 0.16 -0.04 2.03 2.22 2qynA1 PRO 179 HD2 -0.01 0.03 0.25 -0.04 3.68 3.92 2qynA1 PRO 179 HD3 0.00 0.20 0.28 -0.04 3.65 4.10 2qynA1 ALA 180 H -0.02 0.12 -0.16 -0.55 8.40 7.79 2qynA1 ALA 180 HA -0.04 0.13 0.41 -0.75 4.34 4.08 2qynA1 ALA 180 HB3 -0.08 0.03 0.12 -0.04 1.41 1.44 2qynA1 LEU 181 H 0.01 0.58 -0.60 -0.55 8.37 7.81 2qynA1 LEU 181 HA -0.07 0.13 0.96 -0.75 4.35 4.62 2qynA1 LEU 181 HB2 0.12 0.24 0.01 -0.04 1.64 1.97 2qynA1 LEU 181 HB3 0.14 -0.14 0.16 -0.04 1.64 1.76 2qynA1 LEU 181 HG 0.02 -0.08 -0.27 -0.04 1.64 1.28 2qynA1 LEU 181 HD13 0.36 0.02 -0.04 -0.04 0.93 1.23 2qynA1 LEU 181 HD23 -0.04 0.02 -0.07 -0.04 0.89 0.76 2qynA1 GLU 182 H -0.01 0.52 -0.02 -0.55 8.60 8.55 2qynA1 GLU 182 HA 0.02 0.02 0.44 -0.75 4.29 4.02 2qynA1 GLU 182 HB2 0.01 0.05 0.14 -0.04 2.09 2.24 2qynA1 GLU 182 HB3 -0.01 0.07 0.17 -0.04 1.99 2.17 2qynA1 GLU 182 HG2 -0.00 -0.04 -0.26 -0.04 2.34 2.00 2qynA1 GLU 182 HG3 0.01 -0.06 0.00 -0.04 2.34 2.25 2qynA1 ALA 183 H 0.02 0.15 0.22 -0.55 8.40 8.24 2qynA1 ALA 183 HA 0.01 0.00 0.32 -0.75 4.34 3.92 2qynA1 ALA 183 HB3 -0.01 0.04 0.01 -0.04 1.41 1.41 2qynA1 VAL 184 H -0.06 0.47 -0.45 -0.55 8.24 7.65 2qynA1 VAL 184 HA -0.17 0.08 0.54 -0.75 4.13 3.83 2qynA1 VAL 184 HB -0.36 0.12 0.14 -0.04 2.12 1.98 2qynA1 VAL 184 HG13 -0.81 -0.04 -0.13 -0.04 0.97 -0.05 2qynA1 VAL 184 HG23 -0.16 0.04 -0.08 -0.04 0.95 0.70 2qynA1 PHE 185 H 0.03 0.18 0.05 -0.55 8.34 8.04 2qynA1 PHE 185 HA 0.03 0.11 0.82 -0.75 4.62 4.82 2qynA1 PHE 185 HB2 0.04 0.07 0.04 -0.04 3.15 3.25 2qynA1 PHE 185 HB3 0.04 -0.11 -0.03 -0.04 3.06 2.93 2qynA1 PHE 185 HD2 0.04 0.01 0.00 -0.04 7.28 7.28 2qynA1 PHE 185 HE2 0.04 0.02 -0.02 -0.04 7.38 7.38 2qynA1 PHE 185 HZ 0.04 -0.00 -0.05 -0.04 7.32 7.27 2qynA1 THR 186 H 0.21 0.05 0.15 -0.55 8.28 8.14 2qynA1 THR 186 HA 0.09 0.24 0.47 -0.75 4.39 4.44 2qynA1 THR 186 HB 0.10 -0.03 0.18 -0.04 4.32 4.53 2qynA1 THR 186 HG23 0.08 0.06 0.06 -0.04 1.22 1.38 2qynA1 ASP 187 H 0.10 0.22 0.17 -0.55 8.40 8.34 2qynA1 ASP 187 HA 0.14 0.18 0.42 -0.75 4.63 4.62 2qynA1 ASP 187 HB2 0.09 -0.03 0.10 -0.04 2.71 2.82 2qynA1 ASP 187 HB3 0.17 0.05 0.03 -0.04 2.70 2.90 2qynA1 LEU 188 H 0.22 0.07 -0.17 -0.55 8.37 7.94 2qynA1 LEU 188 HA 0.02 0.15 0.41 -0.75 4.35 4.18 2qynA1 LEU 188 HB2 0.20 0.03 0.07 -0.04 1.64 1.89 2qynA1 LEU 188 HB3 0.09 -0.01 -0.00 -0.04 1.64 1.68 2qynA1 LEU 188 HG -0.07 -0.01 -0.11 -0.04 1.64 1.42 2qynA1 LEU 188 HD13 -0.21 0.02 0.00 -0.04 0.93 0.71 2qynA1 LEU 188 HD23 0.01 0.03 -0.00 -0.04 0.89 0.88 2qynA1 GLU 189 H 0.11 0.07 -0.30 -0.55 8.60 7.94 2qynA1 GLU 189 HA 0.02 0.08 0.42 -0.75 4.29 4.06 2qynA1 GLU 189 HB2 0.18 0.06 0.07 -0.04 2.09 2.36 2qynA1 GLU 189 HB3 0.00 0.08 -0.01 -0.04 1.99 2.02 2qynA1 GLU 189 HG2 0.13 0.05 -0.02 -0.04 2.34 2.45 2qynA1 GLU 189 HG3 0.13 -0.11 -0.01 -0.04 2.34 2.31 2qynA1 ILE 190 H 0.08 0.44 -0.31 -0.55 8.25 7.91 2qynA1 ILE 190 HA -0.02 0.07 0.37 -0.75 4.18 3.85 2qynA1 ILE 190 HB 0.09 0.05 0.13 -0.04 1.89 2.12 2qynA1 ILE 190 HG12 0.09 0.02 -0.04 -0.04 1.49 1.52 2qynA1 ILE 190 HG13 0.14 -0.04 -0.12 -0.04 1.21 1.15 2qynA1 ILE 190 HG23 0.04 0.00 -0.18 -0.04 0.93 0.76 2qynA1 ILE 190 HD13 0.11 -0.01 -0.14 -0.04 0.88 0.80 2qynA1 LEU 191 H 0.02 0.54 -0.17 -0.55 8.37 8.22 2qynA1 LEU 191 HA -0.06 0.02 0.34 -0.75 4.35 3.90 2qynA1 LEU 191 HB2 -0.15 0.06 0.09 -0.04 1.64 1.60 2qynA1 LEU 191 HB3 -0.23 0.07 0.14 -0.04 1.64 1.58 2qynA1 LEU 191 HG -0.07 -0.02 -0.22 -0.04 1.64 1.29 2qynA1 LEU 191 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 2qynA1 LEU 191 HD23 -0.74 -0.00 -0.06 -0.04 0.89 0.04 2qynA1 ALA 192 H -0.03 0.46 -0.34 -0.55 8.40 7.95 2qynA1 ALA 192 HA 0.05 0.00 0.34 -0.75 4.34 3.99 2qynA1 ALA 192 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 2qynA1 ALA 193 H -0.02 0.56 -0.17 -0.55 8.40 8.22 2qynA1 ALA 193 HA -0.02 0.01 0.35 -0.75 4.34 3.93 2qynA1 ALA 193 HB3 -0.09 0.03 0.05 -0.04 1.41 1.36 2qynA1 ILE 194 H 0.05 0.52 -0.22 -0.55 8.25 8.06 2qynA1 ILE 194 HA 0.07 0.06 0.46 -0.75 4.18 4.01 2qynA1 ILE 194 HB 0.10 0.06 0.07 -0.04 1.89 2.08 2qynA1 ILE 194 HG12 0.09 -0.00 -0.07 -0.04 1.49 1.47 2qynA1 ILE 194 HG13 0.05 0.08 -0.02 -0.04 1.21 1.28 2qynA1 ILE 194 HG23 0.23 -0.02 -0.15 -0.04 0.93 0.96 2qynA1 ILE 194 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.75 2qynA1 PHE 195 H 0.28 0.68 -0.09 -0.55 8.34 8.65 2qynA1 PHE 195 HA 0.16 -0.00 0.37 -0.75 4.62 4.40 2qynA1 PHE 195 HB2 0.25 0.02 0.06 -0.04 3.15 3.44 2qynA1 PHE 195 HB3 0.09 0.06 0.10 -0.04 3.06 3.28 2qynA1 PHE 195 HD2 0.07 -0.00 -0.11 -0.04 7.28 7.20 2qynA1 PHE 195 HE2 -0.39 0.00 -0.11 -0.04 7.38 6.84 2qynA1 PHE 195 HZ -0.06 0.13 -0.15 -0.04 7.32 7.21 2qynA1 ALA 196 H 0.15 0.71 -0.15 -0.55 8.40 8.57 2qynA1 ALA 196 HA -0.08 -0.02 0.33 -0.75 4.34 3.82 2qynA1 ALA 196 HB3 0.04 0.02 0.06 -0.04 1.41 1.48 2qynA1 SER 197 H -0.00 0.51 -0.29 -0.55 8.46 8.14 2qynA1 SER 197 HA -0.10 -0.01 0.32 -0.75 4.49 3.94 2qynA1 SER 197 HB2 -0.01 0.12 0.11 -0.04 3.95 4.12 2qynA1 SER 197 HB3 -0.09 -0.11 -0.27 -0.04 3.93 3.42 2qynA1 ALA 198 H -0.03 0.49 -0.27 -0.55 8.40 8.04 2qynA1 ALA 198 HA -0.03 -0.01 0.35 -0.75 4.34 3.89 2qynA1 ALA 198 HB3 -0.04 0.01 0.06 -0.04 1.41 1.39 2qynA1 ILE 199 H -0.23 0.51 -0.17 -0.55 8.25 7.81 2qynA1 ILE 199 HA -0.04 0.12 0.77 -0.75 4.18 4.27 2qynA1 ILE 199 HB -0.24 -0.03 0.13 -0.04 1.89 1.71 2qynA1 ILE 199 HG12 -0.47 0.16 -0.01 -0.04 1.49 1.12 2qynA1 ILE 199 HG13 -0.18 0.04 -0.42 -0.04 1.21 0.62 2qynA1 ILE 199 HG23 -0.64 0.04 -0.06 -0.04 0.93 0.23 2qynA1 ILE 199 HD13 -0.44 -0.02 -0.11 -0.04 0.88 0.27 2qynA1 HIS 200 H 0.11 0.39 -0.33 -0.55 8.41 8.04 2qynA1 HIS 200 HA -0.04 0.01 0.13 -0.75 4.63 3.97 2qynA1 HIS 200 HB2 0.00 -0.08 0.06 -0.04 3.26 3.21 2qynA1 HIS 200 HB3 -0.04 0.27 0.11 -0.04 3.20 3.48 2qynA1 HIS 200 HD2 0.10 -0.05 -0.13 -0.04 6.97 6.84 2qynA1 HIS 200 HE1 -0.45 -0.04 -0.11 -0.04 7.75 7.10 2qynA1 ASP 201 H -0.30 0.12 -0.45 -0.55 8.40 7.23 2qynA1 ASP 201 HA -1.48 0.19 0.86 -0.75 4.63 3.44 2qynA1 ASP 201 HB2 -0.27 0.01 -0.09 -0.04 2.71 2.31 2qynA1 ASP 201 HB3 0.02 -0.06 0.10 -0.04 2.70 2.72 2qynA1 VAL 202 H -0.38 0.51 -0.08 -0.55 8.24 7.74 2qynA1 VAL 202 HA -1.67 -0.05 0.30 -0.75 4.13 1.96 2qynA1 VAL 202 HB -0.42 0.00 0.11 -0.04 2.12 1.77 2qynA1 VAL 202 HG13 -0.17 0.03 0.06 -0.04 0.97 0.84 2qynA1 VAL 202 HG23 -0.38 0.02 -0.14 -0.04 0.95 0.41 2qynA1 ASP 203 H -0.45 0.20 0.26 -0.55 8.40 7.87 2qynA1 ASP 203 HA -0.07 0.13 0.43 -0.75 4.63 4.36 2qynA1 ASP 203 HB2 -0.02 -0.01 -0.11 -0.04 2.71 2.54 2qynA1 ASP 203 HB3 0.12 0.09 0.11 -0.04 2.70 2.98 2qynA1 HIS 204 H 0.14 0.22 -0.04 -0.55 8.41 8.19 2qynA1 HIS 204 HA 0.26 0.05 0.48 -0.75 4.63 4.66 2qynA1 HIS 204 HB2 0.06 0.38 0.18 -0.04 3.26 3.84 2qynA1 HIS 204 HB3 0.18 0.07 0.24 -0.04 3.20 3.64 2qynA1 HIS 204 HD2 -0.05 0.07 0.03 -0.04 6.97 6.98 2qynA1 HIS 204 HE1 -0.11 0.01 -0.10 -0.04 7.75 7.50 2qynA1 PRO 205 HA -0.01 0.16 0.52 -0.51 4.44 4.60 2qynA1 PRO 205 HB2 -0.01 0.00 0.06 -0.04 2.28 2.30 2qynA1 PRO 205 HB3 0.01 0.09 0.11 -0.04 2.02 2.18 2qynA1 PRO 205 HG2 -0.04 -0.16 0.08 -0.04 2.03 1.86 2qynA1 PRO 205 HG3 -0.06 0.00 0.07 -0.04 2.03 2.00 2qynA1 PRO 205 HD2 -0.46 0.02 0.28 -0.04 3.68 3.48 2qynA1 PRO 205 HD3 -0.03 0.33 0.30 -0.04 3.65 4.21 2qynA1 GLY 206 H 0.73 0.10 -0.21 -0.55 8.43 8.50 2qynA1 GLY 206 HA2 0.20 -0.08 0.29 -0.51 4.01 3.91 2qynA1 GLY 206 HA3 0.09 0.19 0.67 -0.51 4.01 4.45 2qynA1 VAL 207 H 0.10 0.13 -0.06 -0.55 8.24 7.86 2qynA1 VAL 207 HA -0.05 0.20 0.79 -0.75 4.13 4.31 2qynA1 VAL 207 HB -0.39 -0.08 0.05 -0.04 2.12 1.66 2qynA1 VAL 207 HG13 -0.49 0.04 -0.17 -0.04 0.97 0.31 2qynA1 VAL 207 HG23 0.03 0.00 -0.14 -0.04 0.95 0.80 2qynA1 SER 208 H 0.05 0.15 0.13 -0.55 8.46 8.24 2qynA1 SER 208 HA 0.10 0.20 0.55 -0.75 4.49 4.59 2qynA1 SER 208 HB2 0.08 -0.05 0.18 -0.04 3.95 4.12 2qynA1 SER 208 HB3 0.09 0.17 0.12 -0.04 3.93 4.27 2qynA1 ASN 209 H 0.06 0.20 0.21 -0.55 8.53 8.45 2qynA1 ASN 209 HA 0.02 0.10 0.43 -0.75 4.76 4.56 2qynA1 ASN 209 HB2 0.04 0.02 0.19 -0.04 2.88 3.09 2qynA1 ASN 209 HB3 0.03 0.10 0.01 -0.04 2.79 2.89 2qynA1 ASN 209 HD21 0.02 -0.00 0.06 -0.04 7.03 7.06 2qynA1 ASN 209 HD22 0.04 0.06 0.10 -0.04 7.74 7.90 2qynA1 GLN 210 H 0.06 0.08 -0.09 -0.55 8.47 7.99 2qynA1 GLN 210 HA 0.03 0.14 0.41 -0.75 4.36 4.18 2qynA1 GLN 210 HB2 0.04 0.00 0.11 -0.04 2.15 2.26 2qynA1 GLN 210 HB3 0.06 -0.00 0.03 -0.04 2.02 2.07 2qynA1 GLN 210 HG2 0.02 0.06 0.01 -0.04 2.40 2.44 2qynA1 GLN 210 HG3 0.02 0.03 -0.07 -0.04 2.39 2.33 2qynA1 GLN 210 HE21 0.00 0.07 0.03 -0.04 6.97 7.03 2qynA1 GLN 210 HE22 -0.00 -0.03 0.08 -0.04 7.69 7.69 2qynA1 PHE 211 H 0.20 0.00 -0.33 -0.55 8.34 7.66 2qynA1 PHE 211 HA 0.00 0.14 0.42 -0.75 4.62 4.42 2qynA1 PHE 211 HB2 0.01 -0.03 0.09 -0.04 3.15 3.18 2qynA1 PHE 211 HB3 0.02 0.04 0.08 -0.04 3.06 3.15 2qynA1 PHE 211 HD2 0.01 -0.02 -0.18 -0.04 7.28 7.05 2qynA1 PHE 211 HE2 0.01 0.03 -0.11 -0.04 7.38 7.27 2qynA1 PHE 211 HZ 0.01 0.06 -0.07 -0.04 7.32 7.29 2qynA1 LEU 212 H 0.18 0.45 -0.19 -0.55 8.37 8.26 2qynA1 LEU 212 HA 0.04 0.07 0.37 -0.75 4.35 4.08 2qynA1 LEU 212 HB2 0.04 0.07 0.11 -0.04 1.64 1.82 2qynA1 LEU 212 HB3 0.02 -0.15 -0.02 -0.04 1.64 1.46 2qynA1 LEU 212 HG 0.16 0.13 -0.08 -0.04 1.64 1.80 2qynA1 LEU 212 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.72 2qynA1 LEU 212 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.91 2qynA1 ILE 213 H 0.01 0.46 -0.23 -0.55 8.25 7.93 2qynA1 ILE 213 HA -0.02 -0.01 0.49 -0.75 4.18 3.89 2qynA1 ILE 213 HB -0.00 0.05 0.20 -0.04 1.89 2.10 2qynA1 ILE 213 HG12 0.01 -0.06 0.05 -0.04 1.49 1.45 2qynA1 ILE 213 HG13 0.01 0.09 0.07 -0.04 1.21 1.34 2qynA1 ILE 213 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.79 2qynA1 ILE 213 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.83 2qynA1 ASN 214 H -0.07 0.63 -0.00 -0.55 8.53 8.54 2qynA1 ASN 214 HA -0.07 0.05 0.41 -0.75 4.76 4.40 2qynA1 ASN 214 HB2 -0.16 0.02 0.13 -0.04 2.88 2.82 2qynA1 ASN 214 HB3 -0.10 -0.00 0.08 -0.04 2.79 2.72 2qynA1 ASN 214 HD21 -0.00 -0.08 -0.03 -0.04 7.03 6.88 2qynA1 ASN 214 HD22 -0.02 -0.03 -0.06 -0.04 7.74 7.59 2qynA1 THR 215 H -0.23 0.27 -0.47 -0.55 8.28 7.30 2qynA1 THR 215 HA -0.18 0.22 0.80 -0.75 4.39 4.48 2qynA1 THR 215 HB -0.22 -0.02 0.12 -0.04 4.32 4.16 2qynA1 THR 215 HG23 -0.81 0.01 -0.06 -0.04 1.22 0.32 2qynA1 ASN 216 H -0.09 0.39 -0.42 -0.55 8.53 7.87 2qynA1 ASN 216 HA -0.04 0.02 0.32 -0.75 4.76 4.31 2qynA1 ASN 216 HB2 -0.04 0.11 -0.02 -0.04 2.88 2.88 2qynA1 ASN 216 HB3 -0.03 -0.05 0.13 -0.04 2.79 2.79 2qynA1 ASN 216 HD21 -0.04 0.01 -0.07 -0.04 7.03 6.89 2qynA1 ASN 216 HD22 -0.05 0.02 -0.20 -0.04 7.74 7.47 2qynA1 SER 217 H -0.05 0.44 -0.09 -0.55 8.46 8.22 2qynA1 SER 217 HA -0.02 0.18 0.42 -0.75 4.49 4.31 2qynA1 SER 217 HB2 -0.00 -0.09 0.13 -0.04 3.95 3.94 2qynA1 SER 217 HB3 -0.01 0.12 0.11 -0.04 3.93 4.11 2qynA1 GLU 218 H -0.02 0.20 0.19 -0.55 8.60 8.42 2qynA1 GLU 218 HA -0.03 0.16 0.44 -0.75 4.29 4.10 2qynA1 GLU 218 HB2 -0.03 -0.03 0.10 -0.04 2.09 2.09 2qynA1 GLU 218 HB3 -0.03 0.05 0.07 -0.04 1.99 2.03 2qynA1 GLU 218 HG2 -0.02 0.06 0.07 -0.04 2.34 2.42 2qynA1 GLU 218 HG3 -0.01 -0.01 0.15 -0.04 2.34 2.42 2qynA1 LEU 219 H -0.03 0.08 -0.16 -0.55 8.37 7.71 2qynA1 LEU 219 HA -0.04 0.15 0.39 -0.75 4.35 4.11 2qynA1 LEU 219 HB2 -0.08 0.04 0.07 -0.04 1.64 1.62 2qynA1 LEU 219 HB3 -0.02 -0.06 -0.06 -0.04 1.64 1.46 2qynA1 LEU 219 HG 0.10 -0.00 -0.14 -0.04 1.64 1.56 2qynA1 LEU 219 HD13 -0.26 0.03 0.00 -0.04 0.93 0.66 2qynA1 LEU 219 HD23 -0.18 0.00 -0.09 -0.04 0.89 0.58 2qynA1 ALA 220 H -0.00 0.15 -0.34 -0.55 8.40 7.66 2qynA1 ALA 220 HA 0.06 -0.03 0.34 -0.75 4.34 3.95 2qynA1 ALA 220 HB3 0.00 0.03 -0.10 -0.04 1.41 1.30 2qynA1 LEU 221 H -0.02 0.38 -0.39 -0.55 8.37 7.78 2qynA1 LEU 221 HA -0.02 0.04 0.43 -0.75 4.35 4.04 2qynA1 LEU 221 HB2 -0.03 0.08 0.03 -0.04 1.64 1.68 2qynA1 LEU 221 HB3 -0.04 0.11 0.14 -0.04 1.64 1.80 2qynA1 LEU 221 HG -0.04 0.01 -0.17 -0.04 1.64 1.39 2qynA1 LEU 221 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 2qynA1 LEU 221 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 2qynA1 MET 222 H -0.09 0.43 -0.17 -0.55 8.47 8.09 2qynA1 MET 222 HA -0.18 0.05 0.42 -0.75 4.52 4.06 2qynA1 MET 222 HB2 -0.20 0.02 0.12 -0.04 2.15 2.04 2qynA1 MET 222 HB3 -0.37 0.06 0.16 -0.04 2.03 1.84 2qynA1 MET 222 HG2 -0.56 -0.04 -0.04 -0.04 2.63 1.96 2qynA1 MET 222 HG3 -1.00 0.02 -0.20 -0.04 2.56 1.34 2qynA1 MET 222 HE3 -0.09 -0.01 -0.01 -0.04 2.10 1.95 2qynA1 TYR 223 H -0.01 0.33 -0.24 -0.55 8.29 7.82 2qynA1 TYR 223 HA 0.00 0.26 0.84 -0.75 4.56 4.90 2qynA1 TYR 223 HB2 -0.01 -0.06 0.04 -0.04 3.06 2.99 2qynA1 TYR 223 HB3 0.00 0.07 0.08 -0.04 2.98 3.09 2qynA1 TYR 223 HD2 -0.00 0.02 -0.00 -0.04 7.15 7.13 2qynA1 TYR 223 HE2 0.06 -0.02 -0.06 -0.04 6.85 6.79 2qynA1 ASN 224 H 0.02 0.33 -0.39 -0.55 8.53 7.94 2qynA1 ASN 224 HA 0.02 0.08 0.33 -0.75 4.76 4.43 2qynA1 ASN 224 HB2 0.05 0.10 -0.21 -0.04 2.88 2.78 2qynA1 ASN 224 HB3 0.03 -0.05 0.16 -0.04 2.79 2.89 2qynA1 ASN 224 HD21 -0.00 0.02 -0.05 -0.04 7.03 6.96 2qynA1 ASN 224 HD22 0.04 -0.02 -0.18 -0.04 7.74 7.54 2qynA1 ASP 225 H 0.05 0.33 -0.11 -0.55 8.40 8.11 2qynA1 ASP 225 HA 0.03 -0.12 0.23 -0.75 4.63 4.02 2qynA1 ASP 225 HB2 0.02 0.20 -0.11 -0.04 2.71 2.78 2qynA1 ASP 225 HB3 0.02 -0.09 0.16 -0.04 2.70 2.75 2qynA1 SER 226 H 0.07 0.54 -0.59 -0.55 8.46 7.92 2qynA1 SER 226 HA 0.03 0.07 0.94 -0.75 4.49 4.77 2qynA1 SER 226 HB2 0.05 0.07 0.08 -0.04 3.95 4.11 2qynA1 SER 226 HB3 0.03 -0.06 0.01 -0.04 3.93 3.86 2qynA1 SER 227 H 0.01 0.16 0.12 -0.55 8.46 8.21 2qynA1 SER 227 HA -0.00 -0.08 0.34 -0.75 4.49 3.99 2qynA1 SER 227 HB2 -0.03 0.22 -0.05 -0.04 3.95 4.04 2qynA1 SER 227 HB3 -0.03 -0.07 0.20 -0.04 3.93 4.00 2qynA1 VAL 228 H -0.01 0.06 -0.37 -0.55 8.24 7.36 2qynA1 VAL 228 HA -0.04 0.24 0.17 -0.75 4.13 3.75 2qynA1 VAL 228 HB -0.01 -0.15 0.02 -0.04 2.12 1.94 2qynA1 VAL 228 HG13 0.05 0.05 -0.40 -0.04 0.97 0.64 2qynA1 VAL 228 HG23 0.05 0.03 -0.23 -0.04 0.95 0.76 2qynA1 LEU 229 H -0.09 -0.00 -0.07 -0.55 8.37 7.66 2qynA1 LEU 229 HA -0.29 0.16 0.45 -0.75 4.35 3.91 2qynA1 LEU 229 HB2 -0.10 -0.12 0.10 -0.04 1.64 1.48 2qynA1 LEU 229 HB3 -0.29 0.14 -0.03 -0.04 1.64 1.43 2qynA1 LEU 229 HG -0.15 -0.12 -0.03 -0.04 1.64 1.31 2qynA1 LEU 229 HD13 -0.40 0.01 0.04 -0.04 0.93 0.54 2qynA1 LEU 229 HD23 -0.27 0.04 0.02 -0.04 0.89 0.64 2qynA1 GLU 230 H -0.09 -0.03 -0.25 -0.55 8.60 7.68 2qynA1 GLU 230 HA 0.13 0.17 0.34 -0.75 4.29 4.17 2qynA1 GLU 230 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 2qynA1 GLU 230 HB3 0.06 0.12 -0.08 -0.04 1.99 2.04 2qynA1 GLU 230 HG2 0.10 0.05 -0.01 -0.04 2.34 2.43 2qynA1 GLU 230 HG3 0.21 0.14 -0.04 -0.04 2.34 2.61 2qynA1 ASN 231 H -0.27 0.56 -0.18 -0.55 8.53 8.09 2qynA1 ASN 231 HA -0.16 0.02 0.44 -0.75 4.76 4.32 2qynA1 ASN 231 HB2 -0.90 0.17 0.15 -0.04 2.88 2.26 2qynA1 ASN 231 HB3 -1.24 -0.04 -0.04 -0.04 2.79 1.43 2qynA1 ASN 231 HD21 -0.04 -0.09 -0.01 -0.04 7.03 6.85 2qynA1 ASN 231 HD22 -0.18 0.29 0.04 -0.04 7.74 7.85 2qynA1 HIS 232 H -0.35 0.33 -0.25 -0.55 8.41 7.60 2qynA1 HIS 232 HA -0.02 -0.01 0.42 -0.75 4.63 4.27 2qynA1 HIS 232 HB2 -0.05 -0.01 0.11 -0.04 3.26 3.28 2qynA1 HIS 232 HB3 -0.33 0.14 0.18 -0.04 3.20 3.14 2qynA1 HIS 232 HD2 -0.08 0.11 -0.10 -0.04 6.97 6.87 2qynA1 HIS 232 HE1 0.06 -0.02 -0.02 -0.04 7.75 7.73 2qynA1 HIS 233 H -0.34 0.56 -0.07 -0.55 8.41 8.01 2qynA1 HIS 233 HA -0.20 0.15 0.35 -0.75 4.63 4.18 2qynA1 HIS 233 HB2 -0.04 0.04 0.03 -0.04 3.26 3.25 2qynA1 HIS 233 HB3 -0.10 0.08 -0.14 -0.04 3.20 3.00 2qynA1 HIS 233 HD2 0.03 -0.06 -0.09 -0.04 6.97 6.80 2qynA1 HIS 233 HE1 -0.04 -0.11 -0.19 -0.04 7.75 7.37 2qynA1 LEU 234 H 0.01 0.43 -0.32 -0.55 8.37 7.95 2qynA1 LEU 234 HA -0.04 0.01 0.37 -0.75 4.35 3.94 2qynA1 LEU 234 HB2 0.07 0.16 0.16 -0.04 1.64 2.00 2qynA1 LEU 234 HB3 0.28 -0.07 -0.05 -0.04 1.64 1.76 2qynA1 LEU 234 HG 0.07 0.06 -0.00 -0.04 1.64 1.73 2qynA1 LEU 234 HD13 0.10 -0.01 0.00 -0.04 0.93 0.98 2qynA1 LEU 234 HD23 0.16 0.00 -0.12 -0.04 0.89 0.89 2qynA1 ALA 235 H 0.04 0.59 -0.07 -0.55 8.40 8.41 2qynA1 ALA 235 HA 0.19 -0.04 0.36 -0.75 4.34 4.10 2qynA1 ALA 235 HB3 0.13 0.02 0.09 -0.04 1.41 1.61 2qynA1 VAL 236 H -0.16 0.66 -0.20 -0.55 8.24 8.00 2qynA1 VAL 236 HA -0.07 -0.02 0.44 -0.75 4.13 3.73 2qynA1 VAL 236 HB -0.23 0.15 0.08 -0.04 2.12 2.07 2qynA1 VAL 236 HG13 -0.17 -0.02 -0.16 -0.04 0.97 0.58 2qynA1 VAL 236 HG23 -0.42 0.02 -0.01 -0.04 0.95 0.50 2qynA1 GLY 237 H -0.10 0.70 -0.05 -0.55 8.43 8.44 2qynA1 GLY 237 HA2 -0.05 -0.02 0.36 -0.51 4.01 3.78 2qynA1 GLY 237 HA3 -0.18 0.06 0.31 -0.51 4.01 3.70 2qynA1 PHE 238 H 0.11 0.63 -0.19 -0.55 8.34 8.33 2qynA1 PHE 238 HA 0.23 0.02 0.51 -0.75 4.62 4.62 2qynA1 PHE 238 HB2 0.08 0.13 0.08 -0.04 3.15 3.40 2qynA1 PHE 238 HB3 0.09 -0.07 -0.05 -0.04 3.06 2.99 2qynA1 PHE 238 HD2 0.12 0.04 -0.08 -0.04 7.28 7.31 2qynA1 PHE 238 HE2 0.05 -0.04 -0.08 -0.04 7.38 7.28 2qynA1 PHE 238 HZ 0.10 -0.01 0.01 -0.04 7.32 7.38 2qynA1 LYS 239 H 0.17 0.63 -0.06 -0.55 8.42 8.60 2qynA1 LYS 239 HA 0.11 -0.02 0.38 -0.75 4.32 4.04 2qynA1 LYS 239 HB2 0.03 0.11 0.17 -0.04 1.87 2.14 2qynA1 LYS 239 HB3 0.04 -0.09 0.01 -0.04 1.79 1.71 2qynA1 LYS 239 HG2 0.08 -0.10 0.04 -0.04 1.46 1.44 2qynA1 LYS 239 HG3 0.10 0.32 0.15 -0.04 1.46 1.99 2qynA1 LYS 239 HD2 0.05 0.00 -0.10 -0.04 1.69 1.60 2qynA1 LYS 239 HD3 0.05 -0.05 -0.02 -0.04 1.68 1.61 2qynA1 LYS 239 HE2 0.06 -0.03 -0.02 -0.04 2.99 2.96 2qynA1 LYS 239 HE3 0.09 -0.00 -0.03 -0.04 2.99 3.00 2qynA1 LEU 240 H 0.08 0.56 -0.34 -0.55 8.37 8.12 2qynA1 LEU 240 HA -0.00 -0.00 0.37 -0.75 4.35 3.96 2qynA1 LEU 240 HB2 0.11 0.16 0.03 -0.04 1.64 1.91 2qynA1 LEU 240 HB3 -0.07 -0.07 -0.00 -0.04 1.64 1.45 2qynA1 LEU 240 HG -0.22 0.22 0.03 -0.04 1.64 1.62 2qynA1 LEU 240 HD13 -0.45 -0.02 -0.14 -0.04 0.93 0.28 2qynA1 LEU 240 HD23 -0.48 -0.03 -0.05 -0.04 0.89 0.29 2qynA1 LEU 241 H 0.21 0.45 -0.46 -0.55 8.37 8.02 2qynA1 LEU 241 HA 0.10 0.12 0.28 -0.75 4.35 4.09 2qynA1 LEU 241 HB2 0.14 0.22 0.05 -0.04 1.64 2.01 2qynA1 LEU 241 HB3 0.01 -0.19 0.03 -0.04 1.64 1.45 2qynA1 LEU 241 HG 0.13 0.19 0.10 -0.04 1.64 2.02 2qynA1 LEU 241 HD13 0.35 -0.02 0.03 -0.04 0.93 1.25 2qynA1 LEU 241 HD23 -0.68 -0.03 0.08 -0.04 0.89 0.22 2qynA1 GLN 242 H 0.09 0.48 -0.50 -0.55 8.47 7.99 2qynA1 GLN 242 HA 0.04 0.04 0.60 -0.75 4.36 4.29 2qynA1 GLN 242 HB2 0.05 0.21 0.08 -0.04 2.15 2.45 2qynA1 GLN 242 HB3 0.04 -0.09 0.09 -0.04 2.02 2.02 2qynA1 GLN 242 HG2 0.05 -0.06 -0.04 -0.04 2.40 2.30 2qynA1 GLN 242 HG3 0.08 0.04 -0.05 -0.04 2.39 2.42 2qynA1 GLN 242 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.90 2qynA1 GLN 242 HE22 0.04 -0.02 -0.06 -0.04 7.69 7.62 2qynA1 GLU 243 H 0.06 0.40 -0.36 -0.55 8.60 8.16 2qynA1 GLU 243 HA 0.03 0.03 0.46 -0.75 4.29 4.06 2qynA1 GLU 243 HB2 0.04 0.15 0.01 -0.04 2.09 2.25 2qynA1 GLU 243 HB3 0.03 -0.07 0.06 -0.04 1.99 1.96 2qynA1 GLU 243 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 2qynA1 GLU 243 HG3 0.00 -0.00 0.03 -0.04 2.34 2.32 2qynA1 GLU 244 H 0.02 0.09 0.10 -0.55 8.60 8.26 2qynA1 GLU 244 HA 0.02 -0.01 0.37 -0.75 4.29 3.91 2qynA1 GLU 244 HB2 0.01 0.01 0.12 -0.04 2.09 2.20 2qynA1 GLU 244 HB3 0.01 0.01 0.12 -0.04 1.99 2.09 2qynA1 GLU 244 HG2 0.01 0.03 -0.35 -0.04 2.34 1.99 2qynA1 GLU 244 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.28 2qynA1 ASN 245 H 0.01 0.10 0.19 -0.55 8.53 8.29 2qynA1 ASN 245 HA 0.00 -0.03 0.34 -0.75 4.76 4.31 2qynA1 ASN 245 HB2 0.00 -0.05 -0.10 -0.04 2.88 2.69 2qynA1 ASN 245 HB3 0.00 0.17 0.04 -0.04 2.79 2.97 2qynA1 ASN 245 HD21 -0.01 -0.15 -0.18 -0.04 7.03 6.65 2qynA1 ASN 245 HD22 -0.01 0.06 -0.07 -0.04 7.74 7.68 2qynA1 CYS 246 H 0.02 0.29 -0.12 -0.55 8.50 8.15 2qynA1 CYS 246 HA 0.06 0.20 0.91 -0.75 4.58 5.00 2qynA1 CYS 246 HB2 0.08 0.18 -0.17 -0.04 2.97 3.03 2qynA1 CYS 246 HB3 0.27 -0.05 0.05 -0.04 2.97 3.20 2qynA1 ASP 247 H -0.02 0.01 0.05 -0.55 8.40 7.89 2qynA1 ASP 247 HA -0.14 0.11 0.68 -0.75 4.63 4.53 2qynA1 ASP 247 HB2 -0.01 0.25 0.17 -0.04 2.71 3.08 2qynA1 ASP 247 HB3 -0.02 -0.07 0.23 -0.04 2.70 2.80 2qynA1 ILE 248 H -0.50 0.43 0.24 -0.55 8.25 7.87 2qynA1 ILE 248 HA -0.21 0.07 0.31 -0.75 4.18 3.60 2qynA1 ILE 248 HB -0.38 -0.03 0.03 -0.04 1.89 1.46 2qynA1 ILE 248 HG12 -1.18 0.08 0.10 -0.04 1.49 0.45 2qynA1 ILE 248 HG13 -2.19 -0.02 -0.22 -0.04 1.21 -1.26 2qynA1 ILE 248 HG23 -0.26 0.05 -0.13 -0.04 0.93 0.55 2qynA1 ILE 248 HD13 -0.63 0.00 -0.06 -0.04 0.88 0.15 2qynA1 PHE 249 H -0.29 0.09 -0.42 -0.55 8.34 7.16 2qynA1 PHE 249 HA -0.08 0.23 0.78 -0.75 4.62 4.80 2qynA1 PHE 249 HB2 -0.12 0.04 -0.01 -0.04 3.15 3.01 2qynA1 PHE 249 HB3 -0.13 -0.04 0.11 -0.04 3.06 2.96 2qynA1 PHE 249 HD2 -0.24 0.05 -0.08 -0.04 7.28 6.96 2qynA1 PHE 249 HE2 -0.69 0.03 -0.10 -0.04 7.38 6.58 2qynA1 PHE 249 HZ -1.56 0.02 -0.10 -0.04 7.32 5.64 2qynA1 GLN 250 H -0.01 0.39 -0.35 -0.55 8.47 7.95 2qynA1 GLN 250 HA 0.04 0.03 0.34 -0.75 4.36 4.01 2qynA1 GLN 250 HB2 0.02 -0.03 0.08 -0.04 2.15 2.17 2qynA1 GLN 250 HB3 0.00 0.01 0.15 -0.04 2.02 2.15 2qynA1 GLN 250 HG2 -0.01 0.07 0.07 -0.04 2.40 2.49 2qynA1 GLN 250 HG3 0.02 0.05 -0.09 -0.04 2.39 2.33 2qynA1 GLN 250 HE21 -0.01 -0.13 -0.01 -0.04 6.97 6.79 2qynA1 GLN 250 HE22 -0.03 0.39 0.05 -0.04 7.69 8.05 2qynA1 ASN 251 H 0.08 0.14 -0.39 -0.55 8.53 7.80 2qynA1 ASN 251 HA 0.05 0.22 0.99 -0.75 4.76 5.27 2qynA1 ASN 251 HB2 0.09 0.28 0.06 -0.04 2.88 3.27 2qynA1 ASN 251 HB3 0.07 -0.08 0.12 -0.04 2.79 2.85 2qynA1 ASN 251 HD21 0.03 -0.15 0.02 -0.04 7.03 6.89 2qynA1 ASN 251 HD22 0.05 0.71 0.22 -0.04 7.74 8.68 2qynA1 LEU 252 H 0.10 0.37 -0.21 -0.55 8.37 8.07 2qynA1 LEU 252 HA 0.15 0.07 0.61 -0.75 4.35 4.42 2qynA1 LEU 252 HB2 0.05 0.18 0.09 -0.04 1.64 1.92 2qynA1 LEU 252 HB3 0.01 -0.11 -0.02 -0.04 1.64 1.48 2qynA1 LEU 252 HG 0.16 -0.04 0.02 -0.04 1.64 1.74 2qynA1 LEU 252 HD13 0.16 0.00 -0.04 -0.04 0.93 1.02 2qynA1 LEU 252 HD23 -0.30 -0.02 -0.12 -0.04 0.89 0.40 2qynA1 THR 253 H 0.06 0.04 0.16 -0.55 8.28 8.00 2qynA1 THR 253 HA 0.02 0.23 0.48 -0.75 4.39 4.37 2qynA1 THR 253 HB 0.02 -0.02 0.18 -0.04 4.32 4.45 2qynA1 THR 253 HG23 0.04 0.06 0.09 -0.04 1.22 1.36 2qynA1 LYS 254 H 0.00 0.21 0.17 -0.55 8.42 8.25 2qynA1 LYS 254 HA -0.01 0.17 0.39 -0.75 4.32 4.11 2qynA1 LYS 254 HB2 -0.01 -0.05 0.12 -0.04 1.87 1.89 2qynA1 LYS 254 HB3 -0.02 0.05 0.04 -0.04 1.79 1.82 2qynA1 LYS 254 HG2 -0.00 0.08 0.06 -0.04 1.46 1.55 2qynA1 LYS 254 HG3 0.00 -0.01 0.13 -0.04 1.46 1.53 2qynA1 LYS 254 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 2qynA1 LYS 254 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 2qynA1 LYS 254 HE2 -0.00 0.04 0.02 -0.04 2.99 3.00 2qynA1 LYS 254 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 2qynA1 LYS 255 H -0.01 0.10 -0.11 -0.55 8.42 7.84 2qynA1 LYS 255 HA -0.03 0.12 0.42 -0.75 4.32 4.08 2qynA1 LYS 255 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 2qynA1 LYS 255 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.76 2qynA1 LYS 255 HG2 -0.01 -0.02 -0.12 -0.04 1.46 1.28 2qynA1 LYS 255 HG3 -0.02 0.02 0.04 -0.04 1.46 1.47 2qynA1 LYS 255 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 2qynA1 LYS 255 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 2qynA1 LYS 255 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2qynA1 LYS 255 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2qynA1 GLN 256 H -0.00 0.05 -0.35 -0.55 8.47 7.63 2qynA1 GLN 256 HA -0.01 0.04 0.42 -0.75 4.36 4.05 2qynA1 GLN 256 HB2 0.02 0.07 0.13 -0.04 2.15 2.33 2qynA1 GLN 256 HB3 -0.00 0.05 0.00 -0.04 2.02 2.03 2qynA1 GLN 256 HG2 0.08 0.01 0.04 -0.04 2.40 2.48 2qynA1 GLN 256 HG3 0.05 -0.06 0.05 -0.04 2.39 2.39 2qynA1 GLN 256 HE21 0.17 0.13 0.03 -0.04 6.97 7.26 2qynA1 GLN 256 HE22 0.16 -0.05 0.02 -0.04 7.69 7.78 2qynA1 ARG 257 H -0.05 0.59 -0.21 -0.55 8.46 8.24 2qynA1 ARG 257 HA -0.21 0.02 0.39 -0.75 4.34 3.78 2qynA1 ARG 257 HB2 -0.05 0.08 0.11 -0.04 1.90 1.99 2qynA1 ARG 257 HB3 -0.09 -0.02 -0.03 -0.04 1.80 1.62 2qynA1 ARG 257 HG2 -0.05 -0.04 -0.01 -0.04 1.67 1.53 2qynA1 ARG 257 HG3 -0.04 -0.03 -0.10 -0.04 1.67 1.47 2qynA1 ARG 257 HD2 0.02 0.20 -0.10 -0.04 3.22 3.31 2qynA1 ARG 257 HD3 -0.01 -0.08 -0.18 -0.04 3.22 2.91 2qynA1 GLN 258 H -0.06 0.53 -0.19 -0.55 8.47 8.20 2qynA1 GLN 258 HA -0.09 0.04 0.37 -0.75 4.36 3.92 2qynA1 GLN 258 HB2 -0.05 0.05 0.10 -0.04 2.15 2.20 2qynA1 GLN 258 HB3 -0.05 0.05 0.16 -0.04 2.02 2.14 2qynA1 GLN 258 HG2 -0.07 -0.02 -0.26 -0.04 2.40 2.02 2qynA1 GLN 258 HG3 -0.06 -0.01 0.00 -0.04 2.39 2.29 2qynA1 GLN 258 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.86 2qynA1 GLN 258 HE22 -0.05 0.01 -0.02 -0.04 7.69 7.59 2qynA1 SER 259 H -0.06 0.55 -0.15 -0.55 8.46 8.25 2qynA1 SER 259 HA -0.06 0.02 0.43 -0.75 4.49 4.12 2qynA1 SER 259 HB2 -0.03 0.03 0.11 -0.04 3.95 4.01 2qynA1 SER 259 HB3 -0.03 0.06 0.15 -0.04 3.93 4.07 2qynA1 LEU 260 H -0.12 0.68 -0.11 -0.55 8.37 8.28 2qynA1 LEU 260 HA -0.08 -0.03 0.37 -0.75 4.35 3.86 2qynA1 LEU 260 HB2 -0.28 -0.01 0.08 -0.04 1.64 1.39 2qynA1 LEU 260 HB3 -0.35 0.09 0.13 -0.04 1.64 1.47 2qynA1 LEU 260 HG -0.22 -0.08 -0.03 -0.04 1.64 1.27 2qynA1 LEU 260 HD13 -0.65 0.00 -0.10 -0.04 0.93 0.14 2qynA1 LEU 260 HD23 -0.64 0.01 -0.30 -0.04 0.89 -0.07 2qynA1 ARG 261 H -0.13 0.67 -0.13 -0.55 8.46 8.33 2qynA1 ARG 261 HA 0.13 0.01 0.36 -0.75 4.34 4.08 2qynA1 ARG 261 HB2 -0.22 0.03 0.09 -0.04 1.90 1.76 2qynA1 ARG 261 HB3 -0.15 0.10 0.13 -0.04 1.80 1.84 2qynA1 ARG 261 HG2 -0.23 -0.02 -0.25 -0.04 1.67 1.13 2qynA1 ARG 261 HG3 -0.83 -0.03 -0.00 -0.04 1.67 0.77 2qynA1 ARG 261 HD2 -0.44 0.00 -0.04 -0.04 3.22 2.70 2qynA1 ARG 261 HD3 -0.22 0.00 -0.04 -0.04 3.22 2.92 2qynA1 LYS 262 H -0.04 0.50 -0.21 -0.55 8.42 8.12 2qynA1 LYS 262 HA 0.01 0.02 0.40 -0.75 4.32 4.00 2qynA1 LYS 262 HB2 -0.05 0.04 0.11 -0.04 1.87 1.93 2qynA1 LYS 262 HB3 -0.03 0.09 0.15 -0.04 1.79 1.96 2qynA1 LYS 262 HG2 0.05 -0.03 -0.22 -0.04 1.46 1.22 2qynA1 LYS 262 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 2qynA1 LYS 262 HD2 -0.12 0.01 -0.02 -0.04 1.69 1.53 2qynA1 LYS 262 HD3 -0.28 -0.02 -0.03 -0.04 1.68 1.31 2qynA1 LYS 262 HE2 -0.21 -0.02 -0.03 -0.04 2.99 2.68 2qynA1 LYS 262 HE3 -0.09 -0.02 -0.05 -0.04 2.99 2.78 2qynA1 MET 263 H 0.06 0.57 -0.12 -0.55 8.47 8.43 2qynA1 MET 263 HA 0.18 -0.01 0.41 -0.75 4.52 4.35 2qynA1 MET 263 HB2 0.06 0.11 0.14 -0.04 2.15 2.42 2qynA1 MET 263 HB3 0.07 -0.04 -0.02 -0.04 2.03 1.99 2qynA1 MET 263 HG2 0.37 -0.06 0.00 -0.04 2.63 2.89 2qynA1 MET 263 HG3 0.16 0.19 0.04 -0.04 2.56 2.91 2qynA1 MET 263 HE3 0.04 0.02 -0.29 -0.04 2.10 1.83 2qynA1 VAL 264 H 0.13 0.65 -0.13 -0.55 8.24 8.35 2qynA1 VAL 264 HA 0.12 0.03 0.39 -0.75 4.13 3.91 2qynA1 VAL 264 HB 0.45 0.10 0.11 -0.04 2.12 2.74 2qynA1 VAL 264 HG13 0.12 -0.02 -0.14 -0.04 0.97 0.89 2qynA1 VAL 264 HG23 0.22 0.06 0.02 -0.04 0.95 1.21 2qynA1 ILE 265 H 0.20 0.56 -0.16 -0.55 8.25 8.30 2qynA1 ILE 265 HA 0.18 0.01 0.41 -0.75 4.18 4.03 2qynA1 ILE 265 HB 0.09 0.11 0.16 -0.04 1.89 2.21 2qynA1 ILE 265 HG12 0.24 -0.05 0.00 -0.04 1.49 1.64 2qynA1 ILE 265 HG13 0.27 0.13 0.07 -0.04 1.21 1.64 2qynA1 ILE 265 HG23 0.07 -0.02 -0.13 -0.04 0.93 0.81 2qynA1 ILE 265 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.69 2qynA1 ASP 266 H 0.11 0.60 -0.11 -0.55 8.40 8.44 2qynA1 ASP 266 HA 0.07 -0.01 0.33 -0.75 4.63 4.25 2qynA1 ASP 266 HB2 0.11 0.09 0.13 -0.04 2.71 3.00 2qynA1 ASP 266 HB3 0.07 -0.05 -0.03 -0.04 2.70 2.64 2qynA1 ILE 267 H 0.07 0.49 -0.33 -0.55 8.25 7.93 2qynA1 ILE 267 HA 0.01 0.03 0.45 -0.75 4.18 3.92 2qynA1 ILE 267 HB 0.04 0.07 0.12 -0.04 1.89 2.08 2qynA1 ILE 267 HG12 -0.02 -0.06 -0.20 -0.04 1.49 1.17 2qynA1 ILE 267 HG13 0.02 0.13 -0.00 -0.04 1.21 1.31 2qynA1 ILE 267 HG23 -0.01 -0.00 -0.19 -0.04 0.93 0.68 2qynA1 ILE 267 HD13 -0.02 -0.03 -0.19 -0.04 0.88 0.60 2qynA1 VAL 268 H 0.07 0.67 0.03 -0.55 8.24 8.46 2qynA1 VAL 268 HA 0.08 0.04 0.36 -0.75 4.13 3.86 2qynA1 VAL 268 HB 0.08 0.04 0.10 -0.04 2.12 2.31 2qynA1 VAL 268 HG13 0.12 -0.02 -0.05 -0.04 0.97 0.98 2qynA1 VAL 268 HG23 0.04 0.03 0.00 -0.04 0.95 0.98 2qynA1 LEU 269 H 0.06 0.64 -0.17 -0.55 8.37 8.35 2qynA1 LEU 269 HA 0.04 -0.06 0.41 -0.75 4.35 3.98 2qynA1 LEU 269 HB2 0.04 0.15 0.05 -0.04 1.64 1.83 2qynA1 LEU 269 HB3 0.03 -0.09 0.01 -0.04 1.64 1.54 2qynA1 LEU 269 HG 0.05 0.13 0.03 -0.04 1.64 1.81 2qynA1 LEU 269 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.84 2qynA1 LEU 269 HD23 -0.00 -0.03 -0.09 -0.04 0.89 0.73 2qynA1 ALA 270 H 0.03 0.39 -0.54 -0.55 8.40 7.74 2qynA1 ALA 270 HA -0.02 -0.01 0.47 -0.75 4.34 4.02 2qynA1 ALA 270 HB3 -0.03 0.05 0.11 -0.04 1.41 1.50 2qynA1 THR 271 H 0.06 0.50 -0.50 -0.55 8.28 7.80 2qynA1 THR 271 HA 0.10 0.13 0.55 -0.75 4.39 4.42 2qynA1 THR 271 HB 0.21 -0.10 0.07 -0.04 4.32 4.47 2qynA1 THR 271 HG23 0.05 0.04 -0.08 -0.04 1.22 1.18 2qynA1 ASP 272 H 0.05 0.38 -0.35 -0.55 8.40 7.94 2qynA1 ASP 272 HA 0.10 -0.09 0.47 -0.75 4.63 4.35 2qynA1 ASP 272 HB2 0.04 0.08 0.19 -0.04 2.71 2.99 2qynA1 ASP 272 HB3 0.03 0.15 0.18 -0.04 2.70 3.02 2qynA1 MET 273 H 0.12 0.10 0.26 -0.55 8.47 8.41 2qynA1 MET 273 HA 0.18 0.20 0.33 -0.75 4.52 4.47 2qynA1 MET 273 HB2 0.12 -0.11 0.14 -0.04 2.15 2.25 2qynA1 MET 273 HB3 0.13 0.02 0.11 -0.04 2.03 2.26 2qynA1 MET 273 HG2 0.17 0.03 0.16 -0.04 2.63 2.95 2qynA1 MET 273 HG3 0.15 -0.03 0.07 -0.04 2.56 2.71 2qynA1 MET 273 HE3 0.21 0.02 -0.01 -0.04 2.10 2.28 2qynA1 SER 274 H 0.07 0.02 -0.31 -0.55 8.46 7.69 2qynA1 SER 274 HA 0.08 0.11 0.43 -0.75 4.49 4.35 2qynA1 SER 274 HB2 0.04 0.06 0.13 -0.04 3.95 4.14 2qynA1 SER 274 HB3 0.05 -0.08 0.11 -0.04 3.93 3.96 2qynA1 LYS 275 H 0.05 0.54 -0.41 -0.55 8.42 8.04 2qynA1 LYS 275 HA 0.02 0.10 0.74 -0.75 4.32 4.42 2qynA1 LYS 275 HB2 -0.03 0.30 0.04 -0.04 1.87 2.13 2qynA1 LYS 275 HB3 -0.03 -0.06 0.13 -0.04 1.79 1.79 2qynA1 LYS 275 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 2qynA1 LYS 275 HG3 0.02 -0.17 -0.07 -0.04 1.46 1.20 2qynA1 LYS 275 HD2 0.00 0.21 0.09 -0.04 1.69 1.95 2qynA1 LYS 275 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 2qynA1 LYS 275 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.91 2qynA1 LYS 275 HE3 0.02 -0.15 0.02 -0.04 2.99 2.83 2qynA1 HIS 276 H 0.14 0.42 -0.29 -0.55 8.41 8.14 2qynA1 HIS 276 HA -0.12 0.10 0.33 -0.75 4.63 4.18 2qynA1 HIS 276 HB2 0.17 0.04 0.15 -0.04 3.26 3.58 2qynA1 HIS 276 HB3 0.10 0.03 0.16 -0.04 3.20 3.44 2qynA1 HIS 276 HD2 0.11 -0.03 -0.10 -0.04 6.97 6.91 2qynA1 HIS 276 HE1 0.09 0.05 -0.01 -0.04 7.75 7.84 2qynA1 MET 277 H 0.10 0.18 -0.14 -0.55 8.47 8.07 2qynA1 MET 277 HA -0.12 0.10 0.42 -0.75 4.52 4.17 2qynA1 MET 277 HB2 0.05 0.00 0.09 -0.04 2.15 2.24 2qynA1 MET 277 HB3 0.03 0.03 0.00 -0.04 2.03 2.05 2qynA1 MET 277 HG2 0.19 -0.02 0.06 -0.04 2.63 2.82 2qynA1 MET 277 HG3 0.10 0.02 0.04 -0.04 2.56 2.68 2qynA1 MET 277 HE3 0.25 0.04 0.03 -0.04 2.10 2.38 2qynA1 ASN 278 H -0.02 0.16 -0.21 -0.55 8.53 7.92 2qynA1 ASN 278 HA -0.02 0.05 0.45 -0.75 4.76 4.48 2qynA1 ASN 278 HB2 -0.02 0.11 0.12 -0.04 2.88 3.04 2qynA1 ASN 278 HB3 -0.02 0.00 0.01 -0.04 2.79 2.75 2qynA1 ASN 278 HD21 0.01 0.01 0.03 -0.04 7.03 7.03 2qynA1 ASN 278 HD22 0.00 0.02 0.06 -0.04 7.74 7.79 2qynA1 LEU 279 H -0.10 0.55 -0.12 -0.55 8.37 8.16 2qynA1 LEU 279 HA -0.06 0.00 0.41 -0.75 4.35 3.95 2qynA1 LEU 279 HB2 -0.16 0.13 0.09 -0.04 1.64 1.66 2qynA1 LEU 279 HB3 -0.20 0.07 0.07 -0.04 1.64 1.55 2qynA1 LEU 279 HG -0.06 -0.05 -0.07 -0.04 1.64 1.42 2qynA1 LEU 279 HD13 -0.06 -0.02 0.00 -0.04 0.93 0.81 2qynA1 LEU 279 HD23 -0.29 0.04 -0.12 -0.04 0.89 0.48 2qynA1 LEU 280 H -0.21 0.64 -0.09 -0.55 8.37 8.16 2qynA1 LEU 280 HA -0.06 0.02 0.44 -0.75 4.35 4.00 2qynA1 LEU 280 HB2 -0.35 0.03 0.08 -0.04 1.64 1.37 2qynA1 LEU 280 HB3 -0.20 0.07 0.14 -0.04 1.64 1.61 2qynA1 LEU 280 HG -0.03 -0.02 -0.23 -0.04 1.64 1.32 2qynA1 LEU 280 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 2qynA1 LEU 280 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.78 2qynA1 ALA 281 H -0.07 0.60 -0.11 -0.55 8.40 8.29 2qynA1 ALA 281 HA -0.02 0.01 0.41 -0.75 4.34 3.98 2qynA1 ALA 281 HB3 -0.02 0.03 0.12 -0.04 1.41 1.51 2qynA1 ASP 282 H -0.03 0.52 -0.23 -0.55 8.40 8.12 2qynA1 ASP 282 HA -0.01 0.02 0.51 -0.75 4.63 4.40 2qynA1 ASP 282 HB2 -0.02 0.15 0.14 -0.04 2.71 2.93 2qynA1 ASP 282 HB3 -0.01 -0.06 0.01 -0.04 2.70 2.59 2qynA1 LEU 283 H -0.02 0.48 -0.14 -0.55 8.37 8.15 2qynA1 LEU 283 HA -0.00 0.00 0.41 -0.75 4.35 4.01 2qynA1 LEU 283 HB2 0.02 0.06 0.12 -0.04 1.64 1.80 2qynA1 LEU 283 HB3 0.00 0.11 0.16 -0.04 1.64 1.87 2qynA1 LEU 283 HG 0.01 -0.01 -0.20 -0.04 1.64 1.40 2qynA1 LEU 283 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.93 2qynA1 LEU 283 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.89 2qynA1 LYS 284 H -0.01 0.61 -0.17 -0.55 8.42 8.29 2qynA1 LYS 284 HA -0.01 0.02 0.44 -0.75 4.32 4.02 2qynA1 LYS 284 HB2 -0.01 0.16 0.16 -0.04 1.87 2.14 2qynA1 LYS 284 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.69 2qynA1 LYS 284 HG2 0.00 -0.04 0.03 -0.04 1.46 1.42 2qynA1 LYS 284 HG3 -0.00 0.11 0.04 -0.04 1.46 1.56 2qynA1 LYS 284 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 2qynA1 LYS 284 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 2qynA1 LYS 284 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 2qynA1 LYS 284 HE3 0.02 0.02 -0.07 -0.04 2.99 2.92 2qynA1 THR 285 H -0.01 0.38 -0.23 -0.55 8.28 7.87 2qynA1 THR 285 HA -0.01 0.01 0.40 -0.75 4.39 4.04 2qynA1 THR 285 HB -0.01 0.14 0.16 -0.04 4.32 4.57 2qynA1 THR 285 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.07 2qynA1 MET 286 H -0.02 0.46 -0.27 -0.55 8.47 8.09 2qynA1 MET 286 HA -0.03 0.01 0.38 -0.75 4.52 4.13 2qynA1 MET 286 HB2 -0.02 -0.03 0.08 -0.04 2.15 2.14 2qynA1 MET 286 HB3 -0.04 0.16 0.14 -0.04 2.03 2.25 2qynA1 MET 286 HG2 -0.06 0.04 -0.21 -0.04 2.63 2.35 2qynA1 MET 286 HG3 -0.04 -0.05 0.01 -0.04 2.56 2.44 2qynA1 MET 286 HE3 -0.01 -0.04 0.01 -0.04 2.10 2.02 2qynA1 VAL 287 H -0.04 0.49 -0.11 -0.55 8.24 8.03 2qynA1 VAL 287 HA -0.07 0.04 0.44 -0.75 4.13 3.78 2qynA1 VAL 287 HB -0.04 0.07 0.15 -0.04 2.12 2.26 2qynA1 VAL 287 HG13 -0.06 -0.01 -0.14 -0.04 0.97 0.73 2qynA1 VAL 287 HG23 -0.08 0.07 0.06 -0.04 0.95 0.95 2qynA1 GLU 288 H -0.03 0.51 -0.18 -0.55 8.60 8.36 2qynA1 GLU 288 HA -0.03 0.01 0.40 -0.75 4.29 3.92 2qynA1 GLU 288 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 2qynA1 GLU 288 HB3 -0.02 0.10 0.10 -0.04 1.99 2.14 2qynA1 GLU 288 HG2 -0.01 -0.07 0.01 -0.04 2.34 2.23 2qynA1 GLU 288 HG3 -0.02 0.00 -0.04 -0.04 2.34 2.24 2qynA1 THR 289 H -0.03 0.29 -0.53 -0.55 8.28 7.46 2qynA1 THR 289 HA -0.03 0.15 0.88 -0.75 4.39 4.64 2qynA1 THR 289 HB -0.02 -0.10 0.17 -0.04 4.32 4.33 2qynA1 THR 289 HG23 -0.02 -0.03 -0.09 -0.04 1.22 1.04 2qynA1 LYS 290 H -0.04 0.31 -0.29 -0.55 8.42 7.84 2qynA1 LYS 290 HA -0.05 -0.04 0.45 -0.75 4.32 3.93 2qynA1 LYS 290 HB2 -0.07 0.02 0.23 -0.04 1.87 2.01 2qynA1 LYS 290 HB3 -0.06 0.03 0.13 -0.04 1.79 1.85 2qynA1 LYS 290 HG2 -0.07 -0.08 -0.31 -0.04 1.46 0.97 2qynA1 LYS 290 HG3 -0.08 -0.09 0.08 -0.04 1.46 1.33 2qynA1 LYS 290 HD2 -0.10 0.04 0.04 -0.04 1.69 1.64 2qynA1 LYS 290 HD3 -0.11 -0.06 0.10 -0.04 1.68 1.57 2qynA1 LYS 290 HE2 -0.07 0.03 0.03 -0.04 2.99 2.94 2qynA1 LYS 290 HE3 -0.07 -0.10 -0.05 -0.04 2.99 2.73 2qynA1 LYS 291 H -0.05 0.19 0.30 -0.55 8.42 8.30 2qynA1 LYS 291 HA -0.04 0.15 0.85 -0.75 4.32 4.52 2qynA1 LYS 291 HB2 -0.04 -0.03 0.15 -0.04 1.87 1.91 2qynA1 LYS 291 HB3 -0.04 -0.02 0.05 -0.04 1.79 1.74 2qynA1 LYS 291 HG2 -0.03 0.04 0.03 -0.04 1.46 1.46 2qynA1 LYS 291 HG3 -0.03 0.22 -0.26 -0.04 1.46 1.36 2qynA1 LYS 291 HD2 -0.03 -0.06 0.01 -0.04 1.69 1.57 2qynA1 LYS 291 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.57 2qynA1 LYS 291 HE2 -0.02 0.00 0.00 -0.04 2.99 2.93 2qynA1 LYS 291 HE3 -0.02 0.08 -0.00 -0.04 2.99 3.00 2qynA1 VAL 292 H -0.04 0.19 0.17 -0.55 8.24 8.01 2qynA1 VAL 292 HA -0.06 0.23 1.04 -0.75 4.13 4.59 2qynA1 VAL 292 HB -0.05 0.01 -0.16 -0.04 2.12 1.88 2qynA1 VAL 292 HG13 -0.06 0.00 -0.24 -0.04 0.97 0.63 2qynA1 VAL 292 HG23 -0.04 -0.00 -0.06 -0.04 0.95 0.81 2qynA1 THR 293 H -0.05 0.67 0.17 -0.55 8.28 8.53 2qynA1 THR 293 HA -0.03 0.16 0.58 -0.75 4.39 4.35 2qynA1 THR 293 HB -0.03 -0.08 0.18 -0.04 4.32 4.34 2qynA1 THR 293 HG23 -0.05 0.09 -0.11 -0.04 1.22 1.11 2qynA1 SER 294 H -0.02 0.17 0.17 -0.55 8.46 8.22 2qynA1 SER 294 HA -0.02 0.14 0.41 -0.75 4.49 4.27 2qynA1 SER 294 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.94 2qynA1 SER 294 HB3 -0.02 0.04 0.11 -0.04 3.93 4.02 2qynA1 SER 295 H -0.03 -0.05 -0.41 -0.55 8.46 7.42 2qynA1 SER 295 HA -0.02 0.17 0.60 -0.75 4.49 4.49 2qynA1 SER 295 HB2 -0.03 -0.06 0.00 -0.04 3.95 3.83 2qynA1 SER 295 HB3 -0.02 0.07 0.06 -0.04 3.93 4.00 2qynA1 GLY 296 H -0.03 0.37 -0.36 -0.55 8.43 7.87 2qynA1 GLY 296 HA2 -0.03 0.06 0.25 -0.51 4.01 3.78 2qynA1 GLY 296 HA3 -0.02 0.14 0.63 -0.51 4.01 4.25 2qynA1 VAL 297 H -0.04 -0.13 -0.18 -0.55 8.24 7.33 2qynA1 VAL 297 HA -0.05 0.23 0.76 -0.75 4.13 4.31 2qynA1 VAL 297 HB -0.07 0.13 0.01 -0.04 2.12 2.15 2qynA1 VAL 297 HG13 -0.04 0.07 -0.10 -0.04 0.97 0.86 2qynA1 VAL 297 HG23 -0.06 -0.03 -0.13 -0.04 0.95 0.70 2qynA1 LEU 298 H -0.09 0.69 0.36 -0.55 8.37 8.77 2qynA1 LEU 298 HA -0.09 0.12 0.55 -0.75 4.35 4.18 2qynA1 LEU 298 HB2 -0.13 0.12 0.19 -0.04 1.64 1.78 2qynA1 LEU 298 HB3 -0.14 -0.09 0.10 -0.04 1.64 1.46 2qynA1 LEU 298 HG -0.10 -0.03 -0.12 -0.04 1.64 1.35 2qynA1 LEU 298 HD13 -0.12 0.06 0.08 -0.04 0.93 0.91 2qynA1 LEU 298 HD23 -0.14 -0.02 -0.06 -0.04 0.89 0.63 2qynA1 LEU 299 H -0.08 0.67 0.38 -0.55 8.37 8.80 2qynA1 LEU 299 HA -0.08 0.08 0.76 -0.75 4.35 4.36 2qynA1 LEU 299 HB2 -0.05 -0.02 -0.23 -0.04 1.64 1.29 2qynA1 LEU 299 HB3 -0.05 0.03 0.09 -0.04 1.64 1.67 2qynA1 LEU 299 HG -0.04 -0.02 -0.10 -0.04 1.64 1.44 2qynA1 LEU 299 HD13 -0.03 0.01 -0.13 -0.04 0.93 0.74 2qynA1 LEU 299 HD23 -0.04 -0.01 -0.27 -0.04 0.89 0.52 2qynA1 LEU 300 H -0.10 0.30 0.04 -0.55 8.37 8.06 2qynA1 LEU 300 HA -0.05 0.13 0.84 -0.75 4.35 4.51 2qynA1 LEU 300 HB2 -0.15 0.05 0.13 -0.04 1.64 1.63 2qynA1 LEU 300 HB3 -0.05 -0.12 -0.07 -0.04 1.64 1.36 2qynA1 LEU 300 HG -0.15 0.04 -0.41 -0.04 1.64 1.08 2qynA1 LEU 300 HD13 -0.17 0.00 -0.08 -0.04 0.93 0.64 2qynA1 LEU 300 HD23 -0.05 0.05 -0.18 -0.04 0.89 0.67 2qynA1 ASP 301 H -0.02 0.21 -0.00 -0.55 8.40 8.04 2qynA1 ASP 301 HA -0.01 0.28 0.94 -0.75 4.63 5.08 2qynA1 ASP 301 HB2 -0.01 0.00 0.19 -0.04 2.71 2.85 2qynA1 ASP 301 HB3 -0.02 0.03 -0.04 -0.04 2.70 2.63 2qynA1 ASN 302 H 0.01 0.25 -0.16 -0.55 8.53 8.08 2qynA1 ASN 302 HA 0.06 0.17 0.56 -0.75 4.76 4.79 2qynA1 ASN 302 HB2 0.05 -0.05 0.11 -0.04 2.88 2.96 2qynA1 ASN 302 HB3 0.02 0.23 -0.11 -0.04 2.79 2.90 2qynA1 ASN 302 HD21 -0.00 0.10 -0.03 -0.04 7.03 7.05 2qynA1 ASN 302 HD22 0.00 0.09 -0.20 -0.04 7.74 7.59 2qynA1 TYR 303 H 0.18 0.23 0.13 -0.55 8.29 8.28 2qynA1 TYR 303 HA 0.04 0.09 0.37 -0.75 4.56 4.31 2qynA1 TYR 303 HB2 0.02 0.05 0.13 -0.04 3.06 3.22 2qynA1 TYR 303 HB3 0.02 -0.00 0.11 -0.04 2.98 3.06 2qynA1 TYR 303 HD2 0.03 0.00 -0.07 -0.04 7.15 7.07 2qynA1 TYR 303 HE2 0.02 0.03 -0.06 -0.04 6.85 6.81 2qynA1 SER 304 H 0.11 0.11 -0.13 -0.55 8.46 8.00 2qynA1 SER 304 HA -0.03 0.09 0.33 -0.75 4.49 4.13 2qynA1 SER 304 HB2 0.06 0.02 0.08 -0.04 3.95 4.07 2qynA1 SER 304 HB3 0.02 -0.04 0.03 -0.04 3.93 3.91 2qynA1 ASP 305 H -0.01 0.08 -0.22 -0.55 8.40 7.70 2qynA1 ASP 305 HA -0.02 0.11 0.43 -0.75 4.63 4.40 2qynA1 ASP 305 HB2 -0.01 -0.07 0.08 -0.04 2.71 2.67 2qynA1 ASP 305 HB3 -0.02 0.10 0.00 -0.04 2.70 2.74 2qynA1 ARG 306 H -0.04 0.42 -0.14 -0.55 8.46 8.15 2qynA1 ARG 306 HA 0.14 0.09 0.44 -0.75 4.34 4.25 2qynA1 ARG 306 HB2 -0.04 -0.01 0.14 -0.04 1.90 1.95 2qynA1 ARG 306 HB3 0.20 -0.04 -0.00 -0.04 1.80 1.92 2qynA1 ARG 306 HG2 0.00 0.07 -0.01 -0.04 1.67 1.70 2qynA1 ARG 306 HG3 0.01 0.02 -0.05 -0.04 1.67 1.61 2qynA1 ARG 306 HD2 0.04 0.02 -0.17 -0.04 3.22 3.07 2qynA1 ARG 306 HD3 0.10 -0.11 -0.18 -0.04 3.22 2.99 2qynA1 ILE 307 H -0.35 0.81 0.03 -0.55 8.25 8.19 2qynA1 ILE 307 HA -0.16 0.01 0.39 -0.75 4.18 3.67 2qynA1 ILE 307 HB -1.10 -0.02 0.07 -0.04 1.89 0.80 2qynA1 ILE 307 HG12 -0.05 -0.00 -0.04 -0.04 1.49 1.35 2qynA1 ILE 307 HG13 -0.08 0.00 -0.07 -0.04 1.21 1.02 2qynA1 ILE 307 HG23 -0.22 0.04 -0.09 -0.04 0.93 0.62 2qynA1 ILE 307 HD13 -0.03 0.01 0.03 -0.04 0.88 0.84 2qynA1 GLN 308 H -0.08 0.43 -0.31 -0.55 8.47 7.96 2qynA1 GLN 308 HA -0.02 0.01 0.39 -0.75 4.36 3.98 2qynA1 GLN 308 HB2 -0.03 0.20 0.16 -0.04 2.15 2.44 2qynA1 GLN 308 HB3 -0.00 0.10 0.09 -0.04 2.02 2.17 2qynA1 GLN 308 HG2 0.01 -0.02 -0.08 -0.04 2.40 2.27 2qynA1 GLN 308 HG3 -0.01 -0.04 0.01 -0.04 2.39 2.31 2qynA1 GLN 308 HE21 -0.01 0.01 -0.08 -0.04 6.97 6.85 2qynA1 GLN 308 HE22 -0.01 0.02 -0.10 -0.04 7.69 7.55 2qynA1 VAL 309 H 0.06 0.48 -0.21 -0.55 8.24 8.03 2qynA1 VAL 309 HA 0.19 0.04 0.45 -0.75 4.13 4.06 2qynA1 VAL 309 HB 0.33 0.10 0.14 -0.04 2.12 2.65 2qynA1 VAL 309 HG13 0.35 -0.01 -0.12 -0.04 0.97 1.14 2qynA1 VAL 309 HG23 0.05 0.05 0.03 -0.04 0.95 1.04 2qynA1 LEU 310 H 0.02 0.43 -0.16 -0.55 8.37 8.12 2qynA1 LEU 310 HA -0.10 0.03 0.41 -0.75 4.35 3.94 2qynA1 LEU 310 HB2 -0.10 0.07 0.11 -0.04 1.64 1.67 2qynA1 LEU 310 HB3 -0.15 -0.05 0.00 -0.04 1.64 1.41 2qynA1 LEU 310 HG -0.33 0.19 0.04 -0.04 1.64 1.50 2qynA1 LEU 310 HD13 -0.23 -0.04 -0.06 -0.04 0.93 0.57 2qynA1 LEU 310 HD23 -0.92 -0.01 -0.06 -0.04 0.89 -0.15 2qynA1 GLN 311 H -0.02 0.66 -0.16 -0.55 8.47 8.40 2qynA1 GLN 311 HA -0.03 0.02 0.43 -0.75 4.36 4.03 2qynA1 GLN 311 HB2 -0.02 0.08 0.16 -0.04 2.15 2.33 2qynA1 GLN 311 HB3 -0.03 -0.03 0.00 -0.04 2.02 1.92 2qynA1 GLN 311 HG2 -0.01 0.04 -0.08 -0.04 2.40 2.32 2qynA1 GLN 311 HG3 -0.03 0.17 -0.01 -0.04 2.39 2.48 2qynA1 GLN 311 HE21 0.01 -0.10 -0.05 -0.04 6.97 6.79 2qynA1 GLN 311 HE22 0.01 0.41 -0.06 -0.04 7.69 8.01 2qynA1 ASN 312 H 0.04 0.59 -0.14 -0.55 8.53 8.46 2qynA1 ASN 312 HA 0.02 0.01 0.43 -0.75 4.76 4.48 2qynA1 ASN 312 HB2 0.20 0.15 0.16 -0.04 2.88 3.34 2qynA1 ASN 312 HB3 0.18 -0.05 -0.02 -0.04 2.79 2.86 2qynA1 ASN 312 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 2qynA1 ASN 312 HD22 0.06 0.30 0.03 -0.04 7.74 8.09 2qynA1 MET 313 H -0.05 0.53 -0.27 -0.55 8.47 8.14 2qynA1 MET 313 HA -1.15 0.01 0.37 -0.75 4.52 2.99 2qynA1 MET 313 HB2 -0.00 0.11 0.07 -0.04 2.15 2.28 2qynA1 MET 313 HB3 -0.14 0.07 0.15 -0.04 2.03 2.08 2qynA1 MET 313 HG2 -0.22 -0.05 -0.23 -0.04 2.63 2.08 2qynA1 MET 313 HG3 -0.36 -0.02 -0.05 -0.04 2.56 2.08 2qynA1 MET 313 HE3 0.31 0.01 -0.14 -0.04 2.10 2.23 2qynA1 VAL 314 H -0.13 0.61 -0.10 -0.55 8.24 8.07 2qynA1 VAL 314 HA -0.16 0.01 0.42 -0.75 4.13 3.65 2qynA1 VAL 314 HB -0.07 0.14 0.07 -0.04 2.12 2.21 2qynA1 VAL 314 HG13 -0.16 -0.02 -0.15 -0.04 0.97 0.60 2qynA1 VAL 314 HG23 -0.09 0.02 0.02 -0.04 0.95 0.86 2qynA1 HIS 315 H -0.03 0.51 -0.30 -0.55 8.41 8.05 2qynA1 HIS 315 HA -0.06 -0.00 0.39 -0.75 4.63 4.20 2qynA1 HIS 315 HB2 -0.04 0.14 0.03 -0.04 3.26 3.35 2qynA1 HIS 315 HB3 -0.11 0.07 0.11 -0.04 3.20 3.22 2qynA1 HIS 315 HD2 0.00 0.00 -0.09 -0.04 6.97 6.84 2qynA1 HIS 315 HE1 0.16 -0.08 -0.04 -0.04 7.75 7.75 2qynA1 CYS 316 H -0.35 0.64 -0.25 -0.55 8.50 7.99 2qynA1 CYS 316 HA -0.53 0.01 0.36 -0.75 4.58 3.65 2qynA1 CYS 316 HB2 -0.99 0.19 0.15 -0.04 2.97 2.29 2qynA1 CYS 316 HB3 -1.55 -0.08 -0.10 -0.04 2.97 1.20 2qynA1 ALA 317 H -0.21 0.52 -0.22 -0.55 8.40 7.94 2qynA1 ALA 317 HA 0.16 -0.02 0.32 -0.75 4.34 4.05 2qynA1 ALA 317 HB3 -0.10 0.03 0.06 -0.04 1.41 1.37 2qynA1 ASP 318 H -0.11 0.60 -0.25 -0.55 8.40 8.09 2qynA1 ASP 318 HA -0.03 -0.05 0.40 -0.75 4.63 4.19 2qynA1 ASP 318 HB2 -0.10 0.16 0.13 -0.04 2.71 2.86 2qynA1 ASP 318 HB3 0.02 0.13 0.10 -0.04 2.70 2.91 2qynA1 LEU 319 H -0.04 0.44 -0.47 -0.55 8.37 7.75 2qynA1 LEU 319 HA 0.10 0.04 0.78 -0.75 4.35 4.52 2qynA1 LEU 319 HB2 -0.13 0.13 0.13 -0.04 1.64 1.74 2qynA1 LEU 319 HB3 -0.00 -0.12 0.19 -0.04 1.64 1.67 2qynA1 LEU 319 HG -0.14 0.06 -0.11 -0.04 1.64 1.41 2qynA1 LEU 319 HD13 -0.29 -0.02 -0.05 -0.04 0.93 0.52 2qynA1 LEU 319 HD23 0.21 -0.01 -0.03 -0.04 0.89 1.01 2qynA1 SER 320 H 0.04 0.36 -0.47 -0.55 8.46 7.84 2qynA1 SER 320 HA 0.19 0.17 0.74 -0.75 4.49 4.85 2qynA1 SER 320 HB2 0.18 -0.13 0.06 -0.04 3.95 4.02 2qynA1 SER 320 HB3 0.45 0.17 0.04 -0.04 3.93 4.55 2qynA1 ASN 321 H -0.09 0.17 -0.15 -0.55 8.53 7.92 2qynA1 ASN 321 HA -0.15 0.01 0.29 -0.75 4.76 4.15 2qynA1 ASN 321 HB2 0.08 0.06 0.04 -0.04 2.88 3.02 2qynA1 ASN 321 HB3 0.26 -0.05 -0.01 -0.04 2.79 2.96 2qynA1 ASN 321 HD21 -1.16 0.04 -0.00 -0.04 7.03 5.86 2qynA1 ASN 321 HD22 -0.61 -0.05 -0.05 -0.04 7.74 6.99 2qynA1 PRO 322 HA -1.91 0.05 0.43 -0.51 4.44 2.51 2qynA1 PRO 322 HB2 -0.29 0.06 -0.06 -0.04 2.28 1.95 2qynA1 PRO 322 HB3 -0.42 0.01 0.07 -0.04 2.02 1.63 2qynA1 PRO 322 HG2 -0.12 0.04 -0.02 -0.04 2.03 1.88 2qynA1 PRO 322 HG3 -0.01 -0.01 -0.03 -0.04 2.03 1.95 2qynA1 PRO 322 HD2 -0.12 0.31 -0.21 -0.04 3.68 3.62 2qynA1 PRO 322 HD3 0.03 -0.01 -0.03 -0.04 3.65 3.60 2qynA1 THR 323 H -0.26 0.48 -0.59 -0.55 8.28 7.36 2qynA1 THR 323 HA -0.20 0.09 0.69 -0.75 4.39 4.22 2qynA1 THR 323 HB -0.45 -0.00 0.13 -0.04 4.32 3.95 2qynA1 THR 323 HG23 -1.12 -0.02 -0.06 -0.04 1.22 -0.02 2qynA1 LYS 324 H -0.11 0.39 -0.18 -0.55 8.42 7.97 2qynA1 LYS 324 HA 0.01 0.12 0.67 -0.75 4.32 4.37 2qynA1 LYS 324 HB2 0.06 0.05 0.08 -0.04 1.87 2.03 2qynA1 LYS 324 HB3 -0.04 -0.06 0.12 -0.04 1.79 1.77 2qynA1 LYS 324 HG2 -0.24 0.23 -0.05 -0.04 1.46 1.36 2qynA1 LYS 324 HG3 -0.16 -0.08 -0.04 -0.04 1.46 1.14 2qynA1 LYS 324 HD2 -0.52 -0.10 0.09 -0.04 1.69 1.12 2qynA1 LYS 324 HD3 -0.79 0.08 -0.04 -0.04 1.68 0.89 2qynA1 LYS 324 HE2 -2.49 -0.08 0.03 -0.04 2.99 0.42 2qynA1 LYS 324 HE3 -1.23 0.10 -0.08 -0.04 2.99 1.74 2qynA1 PRO 325 HA 0.01 0.08 0.45 -0.51 4.44 4.46 2qynA1 PRO 325 HB2 -0.04 -0.10 0.11 -0.04 2.28 2.21 2qynA1 PRO 325 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 2qynA1 PRO 325 HG2 -0.00 0.14 0.14 -0.04 2.03 2.27 2qynA1 PRO 325 HG3 0.03 0.10 0.10 -0.04 2.03 2.22 2qynA1 PRO 325 HD2 -0.05 0.04 0.25 -0.04 3.68 3.88 2qynA1 PRO 325 HD3 0.04 0.21 0.18 -0.04 3.65 4.04 2qynA1 LEU 326 H -0.05 0.19 0.19 -0.55 8.37 8.15 2qynA1 LEU 326 HA 0.04 0.12 0.32 -0.75 4.35 4.09 2qynA1 LEU 326 HB2 -0.24 0.08 0.16 -0.04 1.64 1.60 2qynA1 LEU 326 HB3 -0.29 -0.02 0.09 -0.04 1.64 1.38 2qynA1 LEU 326 HG -0.60 -0.06 -0.13 -0.04 1.64 0.81 2qynA1 LEU 326 HD13 -0.47 0.00 0.06 -0.04 0.93 0.48 2qynA1 LEU 326 HD23 -1.57 0.02 -0.02 -0.04 0.89 -0.72 2qynA1 GLN 327 H -0.11 0.12 -0.23 -0.55 8.47 7.71 2qynA1 GLN 327 HA -0.16 0.09 0.41 -0.75 4.36 3.95 2qynA1 GLN 327 HB2 -0.09 0.03 0.08 -0.04 2.15 2.13 2qynA1 GLN 327 HB3 -0.10 0.01 0.08 -0.04 2.02 1.96 2qynA1 GLN 327 HG2 -0.13 0.01 -0.24 -0.04 2.40 1.99 2qynA1 GLN 327 HG3 -0.04 0.03 -0.03 -0.04 2.39 2.32 2qynA1 GLN 327 HE21 -0.07 0.07 0.01 -0.04 6.97 6.93 2qynA1 GLN 327 HE22 -0.20 -0.01 -0.05 -0.04 7.69 7.39 2qynA1 LEU 328 H -0.03 0.46 -0.25 -0.55 8.37 8.00 2qynA1 LEU 328 HA -0.07 0.04 0.60 -0.75 4.35 4.17 2qynA1 LEU 328 HB2 0.07 0.18 0.09 -0.04 1.64 1.94 2qynA1 LEU 328 HB3 0.18 -0.04 0.02 -0.04 1.64 1.76 2qynA1 LEU 328 HG -0.17 -0.05 -0.01 -0.04 1.64 1.37 2qynA1 LEU 328 HD13 -0.10 0.05 -0.00 -0.04 0.93 0.84 2qynA1 LEU 328 HD23 -0.40 -0.03 0.01 -0.04 0.89 0.42 2qynA1 TYR 329 H 0.22 0.48 -0.10 -0.55 8.29 8.34 2qynA1 TYR 329 HA 0.38 0.00 0.32 -0.75 4.56 4.51 2qynA1 TYR 329 HB2 0.13 0.24 0.01 -0.04 3.06 3.39 2qynA1 TYR 329 HB3 0.07 -0.02 0.07 -0.04 2.98 3.06 2qynA1 TYR 329 HD2 0.23 -0.05 -0.04 -0.04 7.15 7.26 2qynA1 TYR 329 HE2 0.30 0.00 -0.08 -0.04 6.85 7.03 2qynA1 ARG 330 H -0.03 0.70 -0.13 -0.55 8.46 8.45 2qynA1 ARG 330 HA -0.07 0.01 0.37 -0.75 4.34 3.91 2qynA1 ARG 330 HB2 -0.16 0.08 0.07 -0.04 1.90 1.85 2qynA1 ARG 330 HB3 -0.10 -0.04 -0.00 -0.04 1.80 1.62 2qynA1 ARG 330 HG2 -0.24 -0.04 0.01 -0.04 1.67 1.36 2qynA1 ARG 330 HG3 -0.40 0.13 0.05 -0.04 1.67 1.41 2qynA1 ARG 330 HD2 -0.83 0.00 -0.03 -0.04 3.22 2.32 2qynA1 ARG 330 HD3 -0.34 -0.01 -0.05 -0.04 3.22 2.78 2qynA1 GLN 331 H -0.14 0.33 -0.38 -0.55 8.47 7.73 2qynA1 GLN 331 HA -0.24 0.04 0.51 -0.75 4.36 3.91 2qynA1 GLN 331 HB2 -0.72 0.14 0.18 -0.04 2.15 1.71 2qynA1 GLN 331 HB3 -1.00 -0.06 0.05 -0.04 2.02 0.97 2qynA1 GLN 331 HG2 -0.38 -0.05 0.05 -0.04 2.40 1.98 2qynA1 GLN 331 HG3 -0.32 0.31 0.17 -0.04 2.39 2.51 2qynA1 GLN 331 HE21 -0.12 -0.13 -0.02 -0.04 6.97 6.66 2qynA1 GLN 331 HE22 -0.23 0.30 0.02 -0.04 7.69 7.73 2qynA1 TRP 332 H 0.09 0.53 -0.09 -0.55 7.97 7.95 2qynA1 TRP 332 HA 0.19 0.01 0.47 -0.75 4.62 4.54 2qynA1 TRP 332 HB2 0.28 0.17 0.15 -0.04 3.23 3.80 2qynA1 TRP 332 HB3 0.31 -0.05 0.02 -0.04 3.23 3.47 2qynA1 TRP 332 HD1 0.15 0.01 -0.25 -0.04 7.22 7.09 2qynA1 TRP 332 HE1 -0.09 -0.03 -0.05 -0.04 10.20 9.99 2qynA1 TRP 332 HE3 -0.04 -0.03 0.08 -0.04 7.59 7.55 2qynA1 TRP 332 HZ2 -0.50 -0.03 -0.07 -0.04 7.44 6.81 2qynA1 TRP 332 HZ3 -0.33 0.05 0.02 -0.04 7.13 6.83 2qynA1 TRP 332 HH2 -0.33 -0.08 -0.45 -0.04 7.19 6.29 2qynA1 THR 333 H 0.23 0.57 -0.18 -0.55 8.28 8.34 2qynA1 THR 333 HA 0.05 -0.01 0.41 -0.75 4.39 4.09 2qynA1 THR 333 HB 0.05 0.13 0.13 -0.04 4.32 4.59 2qynA1 THR 333 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 2qynA1 ASP 334 H 0.00 0.56 -0.14 -0.55 8.40 8.27 2qynA1 ASP 334 HA -0.03 -0.01 0.39 -0.75 4.63 4.22 2qynA1 ASP 334 HB2 -0.09 0.14 0.21 -0.04 2.71 2.93 2qynA1 ASP 334 HB3 -0.06 -0.05 0.03 -0.04 2.70 2.58 2qynA1 ARG 335 H 0.02 0.54 -0.23 -0.55 8.46 8.24 2qynA1 ARG 335 HA -0.02 0.02 0.43 -0.75 4.34 4.01 2qynA1 ARG 335 HB2 0.28 0.08 0.18 -0.04 1.90 2.40 2qynA1 ARG 335 HB3 0.18 -0.04 -0.29 -0.04 1.80 1.61 2qynA1 ARG 335 HG2 -0.02 -0.00 0.06 -0.04 1.67 1.66 2qynA1 ARG 335 HG3 -0.10 0.01 0.06 -0.04 1.67 1.60 2qynA1 ARG 335 HD2 -0.17 -0.05 -0.06 -0.04 3.22 2.91 2qynA1 ARG 335 HD3 0.06 0.10 0.12 -0.04 3.22 3.47 2qynA1 ILE 336 H -0.01 0.67 -0.01 -0.55 8.25 8.36 2qynA1 ILE 336 HA -0.45 -0.06 0.48 -0.75 4.18 3.40 2qynA1 ILE 336 HB -0.79 0.06 0.12 -0.04 1.89 1.24 2qynA1 ILE 336 HG12 -0.96 0.03 -0.00 -0.04 1.49 0.52 2qynA1 ILE 336 HG13 -2.03 -0.03 -0.02 -0.04 1.21 -0.91 2qynA1 ILE 336 HG23 -0.40 0.04 0.01 -0.04 0.93 0.53 2qynA1 ILE 336 HD13 -1.00 -0.02 0.04 -0.04 0.88 -0.14 2qynA1 MET 337 H -0.27 0.59 -0.22 -0.55 8.47 8.02 2qynA1 MET 337 HA -0.48 0.04 0.44 -0.75 4.52 3.76 2qynA1 MET 337 HB2 -0.23 0.15 0.15 -0.04 2.15 2.18 2qynA1 MET 337 HB3 -0.64 -0.06 0.02 -0.04 2.03 1.30 2qynA1 MET 337 HG2 -0.16 0.25 0.09 -0.04 2.63 2.76 2qynA1 MET 337 HG3 -0.10 -0.08 0.01 -0.04 2.56 2.34 2qynA1 MET 337 HE3 -0.21 -0.00 0.02 -0.04 2.10 1.86 2qynA1 GLU 338 H -0.19 0.49 -0.17 -0.55 8.60 8.19 2qynA1 GLU 338 HA -0.00 0.02 0.46 -0.75 4.29 4.01 2qynA1 GLU 338 HB2 -0.03 0.08 0.16 -0.04 2.09 2.26 2qynA1 GLU 338 HB3 -0.05 0.09 0.20 -0.04 1.99 2.19 2qynA1 GLU 338 HG2 0.01 -0.04 -0.14 -0.04 2.34 2.13 2qynA1 GLU 338 HG3 0.04 -0.02 0.07 -0.04 2.34 2.38 2qynA1 GLU 339 H -0.16 0.48 -0.14 -0.55 8.60 8.24 2qynA1 GLU 339 HA -0.01 0.02 0.49 -0.75 4.29 4.04 2qynA1 GLU 339 HB2 -0.07 -0.05 0.21 -0.04 2.09 2.15 2qynA1 GLU 339 HB3 -0.24 0.12 0.18 -0.04 1.99 2.02 2qynA1 GLU 339 HG2 0.05 0.18 0.04 -0.04 2.34 2.57 2qynA1 GLU 339 HG3 0.04 -0.00 0.20 -0.04 2.34 2.53 2qynA1 PHE 340 H -0.24 0.65 -0.06 -0.55 8.34 8.13 2qynA1 PHE 340 HA -0.08 -0.06 0.44 -0.75 4.62 4.17 2qynA1 PHE 340 HB2 -0.40 0.09 0.25 -0.04 3.15 3.06 2qynA1 PHE 340 HB3 -0.12 0.04 -0.00 -0.04 3.06 2.93 2qynA1 PHE 340 HD2 -0.17 -0.02 -0.02 -0.04 7.28 7.03 2qynA1 PHE 340 HE2 -0.17 -0.06 -0.04 -0.04 7.38 7.06 2qynA1 PHE 340 HZ -0.22 -0.03 -0.03 -0.04 7.32 7.00 2qynA1 PHE 341 H -0.11 0.75 -0.02 -0.55 8.34 8.41 2qynA1 PHE 341 HA 0.02 0.13 0.47 -0.75 4.62 4.48 2qynA1 PHE 341 HB2 0.00 0.12 0.19 -0.04 3.15 3.42 2qynA1 PHE 341 HB3 -0.03 -0.09 0.06 -0.04 3.06 2.96 2qynA1 PHE 341 HD2 0.00 -0.01 -0.20 -0.04 7.28 7.03 2qynA1 PHE 341 HE2 0.01 -0.02 -0.23 -0.04 7.38 7.10 2qynA1 PHE 341 HZ 0.01 -0.09 -0.06 -0.04 7.32 7.15 2qynA1 ARG 342 H 0.11 0.56 -0.16 -0.55 8.46 8.42 2qynA1 ARG 342 HA 0.05 -0.00 0.51 -0.75 4.34 4.15 2qynA1 ARG 342 HB2 0.02 0.16 0.24 -0.04 1.90 2.28 2qynA1 ARG 342 HB3 0.01 -0.04 0.08 -0.04 1.80 1.81 2qynA1 ARG 342 HG2 0.04 -0.06 0.08 -0.04 1.67 1.69 2qynA1 ARG 342 HG3 0.06 0.20 0.13 -0.04 1.67 2.02 2qynA1 ARG 342 HD2 0.02 -0.06 0.02 -0.04 3.22 3.15 2qynA1 ARG 342 HD3 0.01 0.01 0.06 -0.04 3.22 3.26 2qynA1 GLN 343 H 0.04 0.50 -0.08 -0.55 8.47 8.38 2qynA1 GLN 343 HA -0.21 0.03 0.52 -0.75 4.36 3.95 2qynA1 GLN 343 HB2 -0.12 0.10 0.24 -0.04 2.15 2.32 2qynA1 GLN 343 HB3 0.00 0.16 0.25 -0.04 2.02 2.40 2qynA1 GLN 343 HG2 -0.05 -0.01 -0.15 -0.04 2.40 2.15 2qynA1 GLN 343 HG3 -0.76 -0.01 0.10 -0.04 2.39 1.68 2qynA1 GLN 343 HE21 0.08 -0.12 0.04 -0.04 6.97 6.93 2qynA1 GLN 343 HE22 0.12 0.06 -0.01 -0.04 7.69 7.83 2qynA1 GLY 344 H 0.09 0.62 -0.01 -0.55 8.43 8.59 2qynA1 GLY 344 HA2 0.07 -0.13 0.44 -0.51 4.01 3.88 2qynA1 GLY 344 HA3 0.08 0.45 0.43 -0.51 4.01 4.46 2qynA1 ASP 345 H 0.05 0.58 -0.12 -0.55 8.40 8.37 2qynA1 ASP 345 HA 0.04 -0.02 0.48 -0.75 4.63 4.37 2qynA1 ASP 345 HB2 0.03 0.17 0.19 -0.04 2.71 3.06 2qynA1 ASP 345 HB3 0.03 -0.04 0.07 -0.04 2.70 2.72 2qynA1 ARG 346 H 0.04 0.39 -0.27 -0.55 8.46 8.07 2qynA1 ARG 346 HA 0.09 0.05 0.50 -0.75 4.34 4.22 2qynA1 ARG 346 HB2 0.05 0.11 0.18 -0.04 1.90 2.20 2qynA1 ARG 346 HB3 0.23 -0.04 0.03 -0.04 1.80 1.99 2qynA1 ARG 346 HG2 0.05 -0.04 0.04 -0.04 1.67 1.68 2qynA1 ARG 346 HG3 0.01 0.18 0.13 -0.04 1.67 1.95 2qynA1 ARG 346 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 2qynA1 ARG 346 HD3 -0.19 -0.03 -0.00 -0.04 3.22 2.96 2qynA1 GLU 347 H 0.14 0.45 -0.14 -0.55 8.60 8.50 2qynA1 GLU 347 HA 0.16 0.05 0.40 -0.75 4.29 4.15 2qynA1 GLU 347 HB2 0.10 0.06 0.08 -0.04 2.09 2.29 2qynA1 GLU 347 HB3 0.10 0.02 -0.20 -0.04 1.99 1.87 2qynA1 GLU 347 HG2 0.41 -0.04 -0.02 -0.04 2.34 2.65 2qynA1 GLU 347 HG3 0.23 0.46 0.09 -0.04 2.34 3.07 2qynA1 ARG 348 H 0.07 0.57 -0.10 -0.55 8.46 8.45 2qynA1 ARG 348 HA 0.04 0.11 0.48 -0.75 4.34 4.21 2qynA1 ARG 348 HB2 0.05 0.01 0.14 -0.04 1.90 2.06 2qynA1 ARG 348 HB3 0.05 0.08 0.17 -0.04 1.80 2.06 2qynA1 ARG 348 HG2 0.04 0.01 -0.09 -0.04 1.67 1.59 2qynA1 ARG 348 HG3 0.04 -0.02 0.06 -0.04 1.67 1.71 2qynA1 ARG 348 HD2 0.07 0.02 0.00 -0.04 3.22 3.27 2qynA1 ARG 348 HD3 0.05 -0.01 -0.00 -0.04 3.22 3.21 2qynA1 GLU 349 H 0.06 0.52 -0.15 -0.55 8.60 8.48 2qynA1 GLU 349 HA 0.03 0.01 0.41 -0.75 4.29 3.99 2qynA1 GLU 349 HB2 0.04 0.01 0.17 -0.04 2.09 2.27 2qynA1 GLU 349 HB3 0.05 0.08 0.13 -0.04 1.99 2.22 2qynA1 GLU 349 HG2 0.03 0.01 0.03 -0.04 2.34 2.38 2qynA1 GLU 349 HG3 0.03 -0.04 0.15 -0.04 2.34 2.43 2qynA1 ARG 350 H 0.05 0.17 -0.93 -0.55 8.46 7.20 2qynA1 ARG 350 HA 0.02 0.15 0.85 -0.75 4.34 4.60 2qynA1 ARG 350 HB2 0.04 0.05 0.13 -0.04 1.90 2.07 2qynA1 ARG 350 HB3 -0.01 -0.06 0.12 -0.04 1.80 1.81 2qynA1 ARG 350 HG2 0.01 -0.04 0.02 -0.04 1.67 1.62 2qynA1 ARG 350 HG3 0.05 0.03 -0.12 -0.04 1.67 1.59 2qynA1 ARG 350 HD2 0.12 0.05 -0.14 -0.04 3.22 3.20 2qynA1 ARG 350 HD3 -0.07 -0.05 -0.03 -0.04 3.22 3.04 2qynA1 GLY 351 H 0.02 0.48 -0.15 -0.55 8.43 8.24 2qynA1 GLY 351 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 2qynA1 GLY 351 HA3 0.01 0.01 0.45 -0.51 4.01 3.97 2qynA1 MET 352 H 0.02 0.45 -0.16 -0.55 8.47 8.24 2qynA1 MET 352 HA 0.00 0.09 0.63 -0.75 4.52 4.48 2qynA1 MET 352 HB2 0.04 -0.05 -0.02 -0.04 2.15 2.07 2qynA1 MET 352 HB3 0.00 -0.05 0.02 -0.04 2.03 1.96 2qynA1 MET 352 HG2 -0.04 0.02 -0.06 -0.04 2.63 2.51 2qynA1 MET 352 HG3 -0.01 0.08 -0.20 -0.04 2.56 2.39 2qynA1 MET 352 HE3 -0.15 -0.01 -0.07 -0.04 2.10 1.83 2qynA1 GLU 353 H 0.01 0.10 0.10 -0.55 8.60 8.26 2qynA1 GLU 353 HA 0.01 0.06 0.46 -0.75 4.29 4.06 2qynA1 GLU 353 HB2 0.00 0.02 0.09 -0.04 2.09 2.17 2qynA1 GLU 353 HB3 0.01 -0.05 0.07 -0.04 1.99 1.98 2qynA1 GLU 353 HG2 0.01 0.16 -0.25 -0.04 2.34 2.21 2qynA1 GLU 353 HG3 0.01 -0.02 0.02 -0.04 2.34 2.30 2qynA1 ILE 354 H 0.02 0.10 0.11 -0.55 8.25 7.94 2qynA1 ILE 354 HA 0.05 0.02 0.36 -0.75 4.18 3.85 2qynA1 ILE 354 HB 0.02 -0.03 0.07 -0.04 1.89 1.91 2qynA1 ILE 354 HG12 0.05 0.08 -0.01 -0.04 1.49 1.57 2qynA1 ILE 354 HG13 0.03 0.07 0.06 -0.04 1.21 1.33 2qynA1 ILE 354 HG23 0.03 0.04 -0.23 -0.04 0.93 0.73 2qynA1 ILE 354 HD13 0.04 -0.02 0.00 -0.04 0.88 0.86 2qynA1 SER 355 H 0.03 0.06 0.11 -0.55 8.46 8.11 2qynA1 SER 355 HA -0.02 0.12 0.36 -0.75 4.49 4.20 2qynA1 SER 355 HB2 -0.05 -0.05 0.01 -0.04 3.95 3.83 2qynA1 SER 355 HB3 -0.08 0.05 0.07 -0.04 3.93 3.93 2qynA1 PRO 356 HA -0.05 0.04 0.49 -0.51 4.44 4.41 2qynA1 PRO 356 HB2 -0.09 0.04 0.01 -0.04 2.28 2.20 2qynA1 PRO 356 HB3 -0.06 0.07 0.12 -0.04 2.02 2.11 2qynA1 PRO 356 HG2 -0.16 0.00 0.11 -0.04 2.03 1.94 2qynA1 PRO 356 HG3 -0.07 0.06 0.08 -0.04 2.03 2.06 2qynA1 PRO 356 HD2 -0.07 0.02 0.20 -0.04 3.68 3.78 2qynA1 PRO 356 HD3 -0.04 0.18 0.18 -0.04 3.65 3.92 2qynA1 MET 357 H -0.04 0.18 0.19 -0.55 8.47 8.26 2qynA1 MET 357 HA 0.03 -0.00 0.32 -0.75 4.52 4.12 2qynA1 MET 357 HB2 -0.39 0.27 0.08 -0.04 2.15 2.07 2qynA1 MET 357 HB3 -0.04 -0.04 0.14 -0.04 2.03 2.04 2qynA1 MET 357 HG2 -0.03 -0.03 -0.03 -0.04 2.63 2.51 2qynA1 MET 357 HG3 -0.08 -0.11 -0.28 -0.04 2.56 2.05 2qynA1 MET 357 HE3 -0.19 0.07 -0.17 -0.04 2.10 1.76 2qynA1 CYS 358 H -0.03 0.40 -0.43 -0.55 8.50 7.89 2qynA1 CYS 358 HA 0.18 0.16 0.59 -0.75 4.58 4.75 2qynA1 CYS 358 HB2 -0.01 0.11 -0.10 -0.04 2.97 2.92 2qynA1 CYS 358 HB3 0.06 -0.05 0.12 -0.04 2.97 3.06 2qynA1 ASP 359 H 0.09 0.07 -0.17 -0.55 8.40 7.85 2qynA1 ASP 359 HA -0.01 0.17 0.75 -0.75 4.63 4.79 2qynA1 ASP 359 HB2 0.03 0.08 0.01 -0.04 2.71 2.79 2qynA1 ASP 359 HB3 0.02 0.04 0.05 -0.04 2.70 2.78 2qynA1 LYS 360 H -0.35 0.29 0.10 -0.55 8.42 7.91 2qynA1 LYS 360 HA -1.16 0.08 0.36 -0.75 4.32 2.85 2qynA1 LYS 360 HB2 -0.92 0.03 0.10 -0.04 1.87 1.04 2qynA1 LYS 360 HB3 -1.44 0.03 0.08 -0.04 1.79 0.43 2qynA1 LYS 360 HG2 -0.54 -0.03 0.10 -0.04 1.46 0.94 2qynA1 LYS 360 HG3 -1.10 0.03 -0.16 -0.04 1.46 0.20 2qynA1 LYS 360 HD2 -0.35 0.00 -0.01 -0.04 1.69 1.29 2qynA1 LYS 360 HD3 -0.27 0.02 0.02 -0.04 1.68 1.41 2qynA1 LYS 360 HE2 -0.19 0.01 0.02 -0.04 2.99 2.79 2qynA1 LYS 360 HE3 -0.31 -0.00 -0.02 -0.04 2.99 2.62 2qynA1 HIS 361 H -0.21 0.04 -0.39 -0.55 8.41 7.30 2qynA1 HIS 361 HA -0.10 0.21 0.71 -0.75 4.63 4.70 2qynA1 HIS 361 HB2 -0.05 -0.01 -0.01 -0.04 3.26 3.15 2qynA1 HIS 361 HB3 -0.05 0.05 0.13 -0.04 3.20 3.29 2qynA1 HIS 361 HD2 -0.05 0.01 -0.01 -0.04 6.97 6.88 2qynA1 HIS 361 HE1 -0.06 0.02 -0.03 -0.04 7.75 7.64 2qynA1 ASN 362 H -0.04 0.31 -0.50 -0.55 8.53 7.74 2qynA1 ASN 362 HA 0.02 0.16 0.48 -0.75 4.76 4.67 2qynA1 ASN 362 HB2 0.03 0.07 -0.26 -0.04 2.88 2.68 2qynA1 ASN 362 HB3 0.02 -0.07 0.06 -0.04 2.79 2.76 2qynA1 ASN 362 HD21 0.02 -0.00 0.01 -0.04 7.03 7.01 2qynA1 ASN 362 HD22 0.02 -0.05 0.15 -0.04 7.74 7.82 2qynA1 ALA 363 H 0.00 0.22 -0.03 -0.55 8.40 8.04 2qynA1 ALA 363 HA 0.09 0.12 0.92 -0.75 4.34 4.71 2qynA1 ALA 363 HB3 0.21 0.05 -0.01 -0.04 1.41 1.62 2qynA1 SER 364 H 0.07 0.19 0.00 -0.55 8.46 8.18 2qynA1 SER 364 HA 0.06 0.23 0.79 -0.75 4.49 4.81 2qynA1 SER 364 HB2 0.04 -0.02 0.18 -0.04 3.95 4.10 2qynA1 SER 364 HB3 0.04 -0.02 0.13 -0.04 3.93 4.03 2qynA1 VAL 365 H 0.10 0.28 -0.08 -0.55 8.24 7.99 2qynA1 VAL 365 HA 0.05 0.06 0.35 -0.75 4.13 3.84 2qynA1 VAL 365 HB 0.10 0.02 0.10 -0.04 2.12 2.30 2qynA1 VAL 365 HG13 0.06 0.02 -0.13 -0.04 0.97 0.88 2qynA1 VAL 365 HG23 0.13 0.02 0.01 -0.04 0.95 1.07 2qynA1 GLU 366 H 0.08 0.15 -0.10 -0.55 8.60 8.19 2qynA1 GLU 366 HA 0.14 0.08 0.45 -0.75 4.29 4.21 2qynA1 GLU 366 HB2 0.06 -0.01 0.03 -0.04 2.09 2.14 2qynA1 GLU 366 HB3 0.12 0.21 -0.04 -0.04 1.99 2.25 2qynA1 GLU 366 HG2 0.01 0.16 0.01 -0.04 2.34 2.48 2qynA1 GLU 366 HG3 0.27 -0.04 0.02 -0.04 2.34 2.54 2qynA1 LYS 367 H 0.05 0.11 -0.16 -0.55 8.42 7.86 2qynA1 LYS 367 HA 0.05 0.10 0.44 -0.75 4.32 4.16 2qynA1 LYS 367 HB2 0.04 0.04 0.10 -0.04 1.87 2.00 2qynA1 LYS 367 HB3 0.04 0.01 0.04 -0.04 1.79 1.84 2qynA1 LYS 367 HG2 0.03 0.04 0.02 -0.04 1.46 1.51 2qynA1 LYS 367 HG3 0.03 -0.03 0.05 -0.04 1.46 1.47 2qynA1 LYS 367 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 2qynA1 LYS 367 HD3 0.02 0.07 0.01 -0.04 1.68 1.74 2qynA1 LYS 367 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 2qynA1 LYS 367 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 2qynA1 SER 368 H 0.03 0.51 -0.22 -0.55 8.46 8.23 2qynA1 SER 368 HA 0.04 0.04 0.48 -0.75 4.49 4.29 2qynA1 SER 368 HB2 0.01 0.11 0.12 -0.04 3.95 4.15 2qynA1 SER 368 HB3 0.01 -0.03 0.00 -0.04 3.93 3.87 2qynA1 GLN 369 H -0.05 0.48 -0.14 -0.55 8.47 8.21 2qynA1 GLN 369 HA 0.12 0.02 0.52 -0.75 4.36 4.26 2qynA1 GLN 369 HB2 -0.55 0.14 0.19 -0.04 2.15 1.88 2qynA1 GLN 369 HB3 -0.37 -0.02 0.01 -0.04 2.02 1.60 2qynA1 GLN 369 HG2 -0.24 0.14 0.07 -0.04 2.40 2.33 2qynA1 GLN 369 HG3 -0.82 -0.02 0.01 -0.04 2.39 1.51 2qynA1 GLN 369 HE21 -0.13 -0.01 -0.03 -0.04 6.97 6.75 2qynA1 GLN 369 HE22 -0.08 0.02 -0.04 -0.04 7.69 7.54 2qynA1 VAL 370 H 0.05 0.46 -0.17 -0.55 8.24 8.03 2qynA1 VAL 370 HA 0.13 0.04 0.45 -0.75 4.13 4.00 2qynA1 VAL 370 HB 0.09 0.10 0.14 -0.04 2.12 2.41 2qynA1 VAL 370 HG13 0.09 -0.01 -0.06 -0.04 0.97 0.95 2qynA1 VAL 370 HG23 0.12 0.07 -0.03 -0.04 0.95 1.07 2qynA1 GLY 371 H 0.12 0.45 -0.23 -0.55 8.43 8.23 2qynA1 GLY 371 HA2 0.31 0.03 0.41 -0.51 4.01 4.25 2qynA1 GLY 371 HA3 0.15 0.07 0.30 -0.51 4.01 4.02 2qynA1 PHE 372 H 0.27 0.62 -0.10 -0.55 8.34 8.58 2qynA1 PHE 372 HA 0.08 -0.01 0.41 -0.75 4.62 4.34 2qynA1 PHE 372 HB2 0.05 0.07 0.16 -0.04 3.15 3.38 2qynA1 PHE 372 HB3 0.06 0.12 0.23 -0.04 3.06 3.43 2qynA1 PHE 372 HD2 0.06 0.01 0.04 -0.04 7.28 7.35 2qynA1 PHE 372 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 2qynA1 PHE 372 HZ -0.01 0.04 -0.00 -0.04 7.32 7.30 2qynA1 ILE 373 H 0.16 0.62 -0.19 -0.55 8.25 8.30 2qynA1 ILE 373 HA -0.15 -0.10 0.51 -0.75 4.18 3.69 2qynA1 ILE 373 HB 0.10 0.12 0.19 -0.04 1.89 2.26 2qynA1 ILE 373 HG12 -0.02 -0.07 0.03 -0.04 1.49 1.38 2qynA1 ILE 373 HG13 0.14 0.13 0.11 -0.04 1.21 1.55 2qynA1 ILE 373 HG23 0.08 -0.01 -0.12 -0.04 0.93 0.84 2qynA1 ILE 373 HD13 0.24 0.00 -0.04 -0.04 0.88 1.04 2qynA1 ASP 374 H 0.11 0.69 0.01 -0.55 8.40 8.66 2qynA1 ASP 374 HA -0.04 0.00 0.39 -0.75 4.63 4.23 2qynA1 ASP 374 HB2 0.09 0.05 0.17 -0.04 2.71 2.98 2qynA1 ASP 374 HB3 -0.27 -0.04 0.00 -0.04 2.70 2.36 2qynA1 TYR 375 H 0.29 0.59 -0.11 -0.55 8.29 8.52 2qynA1 TYR 375 HA 0.07 0.20 0.89 -0.75 4.56 4.96 2qynA1 TYR 375 HB2 0.07 0.07 0.06 -0.04 3.06 3.22 2qynA1 TYR 375 HB3 0.07 -0.06 0.05 -0.04 2.98 3.01 2qynA1 TYR 375 HD2 0.06 0.11 0.07 -0.04 7.15 7.35 2qynA1 TYR 375 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.81 2qynA1 ILE 376 H 0.07 0.33 -0.07 -0.55 8.25 8.03 2qynA1 ILE 376 HA 0.09 0.21 1.11 -0.75 4.18 4.83 2qynA1 ILE 376 HB -0.13 0.12 0.25 -0.04 1.89 2.08 2qynA1 ILE 376 HG12 0.16 -0.06 -0.24 -0.04 1.49 1.31 2qynA1 ILE 376 HG13 0.13 -0.05 -0.02 -0.04 1.21 1.23 2qynA1 ILE 376 HG23 -0.38 -0.02 -0.11 -0.04 0.93 0.38 2qynA1 ILE 376 HD13 -0.02 0.06 -0.05 -0.04 0.88 0.82 2qynA1 VAL 377 H -0.30 0.47 0.30 -0.55 8.24 8.16 2qynA1 VAL 377 HA -0.03 0.07 0.45 -0.75 4.13 3.87 2qynA1 VAL 377 HB -0.24 -0.05 0.16 -0.04 2.12 1.95 2qynA1 VAL 377 HG13 0.03 0.02 -0.04 -0.04 0.97 0.94 2qynA1 VAL 377 HG23 -1.05 0.02 0.01 -0.04 0.95 -0.11 2qynA1 HIS 378 H 0.11 0.77 0.16 -0.55 8.41 8.90 2qynA1 HIS 378 HA 0.13 -0.02 0.43 -0.75 4.63 4.42 2qynA1 HIS 378 HB2 0.02 -0.05 0.00 -0.04 3.26 3.19 2qynA1 HIS 378 HB3 0.02 0.16 0.03 -0.04 3.20 3.37 2qynA1 HIS 378 HD2 0.03 -0.01 -0.08 -0.04 6.97 6.86 2qynA1 HIS 378 HE1 0.04 0.00 -0.05 -0.04 7.75 7.70 2qynA1 PRO 379 HA 0.13 0.03 0.38 -0.51 4.44 4.47 2qynA1 PRO 379 HB2 0.16 0.09 -0.06 -0.04 2.28 2.42 2qynA1 PRO 379 HB3 0.10 -0.01 0.01 -0.04 2.02 2.07 2qynA1 PRO 379 HG2 0.10 0.14 -0.25 -0.04 2.03 1.98 2qynA1 PRO 379 HG3 0.09 0.03 -0.02 -0.04 2.03 2.09 2qynA1 PRO 379 HD2 0.11 -0.03 -0.74 -0.04 3.68 2.98 2qynA1 PRO 379 HD3 0.15 0.21 -0.09 -0.04 3.65 3.89 2qynA1 LEU 380 H 0.12 0.46 -0.33 -0.55 8.37 8.08 2qynA1 LEU 380 HA 0.04 0.02 0.44 -0.75 4.35 4.09 2qynA1 LEU 380 HB2 0.22 0.02 0.09 -0.04 1.64 1.93 2qynA1 LEU 380 HB3 0.02 0.16 0.19 -0.04 1.64 1.96 2qynA1 LEU 380 HG -0.48 -0.03 -0.30 -0.04 1.64 0.79 2qynA1 LEU 380 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2qynA1 LEU 380 HD23 -0.29 -0.00 -0.13 -0.04 0.89 0.43 2qynA1 TRP 381 H 0.19 0.70 0.06 -0.55 7.97 8.38 2qynA1 TRP 381 HA 0.06 0.00 0.47 -0.75 4.62 4.40 2qynA1 TRP 381 HB2 -0.13 0.13 0.12 -0.04 3.23 3.32 2qynA1 TRP 381 HB3 -0.09 -0.07 -0.03 -0.04 3.23 3.00 2qynA1 TRP 381 HD1 -0.11 0.12 0.08 -0.04 7.22 7.26 2qynA1 TRP 381 HE1 -0.09 0.28 -0.15 -0.04 10.20 10.20 2qynA1 TRP 381 HE3 -0.00 -0.07 -0.01 -0.04 7.59 7.47 2qynA1 TRP 381 HZ2 0.07 0.15 -0.28 -0.04 7.44 7.34 2qynA1 TRP 381 HZ3 -0.25 -0.03 -0.06 -0.04 7.13 6.75 2qynA1 TRP 381 HH2 -0.21 0.00 -0.12 -0.04 7.19 6.83 2qynA1 GLU 382 H -0.01 0.72 -0.23 -0.55 8.60 8.53 2qynA1 GLU 382 HA -0.01 -0.02 0.42 -0.75 4.29 3.93 2qynA1 GLU 382 HB2 -0.28 0.05 0.08 -0.04 2.09 1.90 2qynA1 GLU 382 HB3 0.02 0.12 0.09 -0.04 1.99 2.17 2qynA1 GLU 382 HG2 0.05 -0.01 -0.15 -0.04 2.34 2.19 2qynA1 GLU 382 HG3 0.05 -0.06 0.02 -0.04 2.34 2.31 2qynA1 THR 383 H 0.04 0.41 -0.31 -0.55 8.28 7.88 2qynA1 THR 383 HA 0.01 0.03 0.43 -0.75 4.39 4.11 2qynA1 THR 383 HB 0.03 0.14 0.16 -0.04 4.32 4.61 2qynA1 THR 383 HG23 -0.00 -0.03 -0.15 -0.04 1.22 1.00 2qynA1 TRP 384 H 0.13 0.54 -0.05 -0.55 7.97 8.05 2qynA1 TRP 384 HA -0.11 0.04 0.42 -0.75 4.62 4.21 2qynA1 TRP 384 HB2 -0.40 0.05 0.05 -0.04 3.23 2.89 2qynA1 TRP 384 HB3 -0.31 0.04 0.11 -0.04 3.23 3.03 2qynA1 TRP 384 HD1 0.02 -0.02 -0.23 -0.04 7.22 6.95 2qynA1 TRP 384 HE1 -0.04 -0.00 -0.08 -0.04 10.20 10.04 2qynA1 TRP 384 HE3 -0.18 0.00 -0.09 -0.04 7.59 7.28 2qynA1 TRP 384 HZ2 -0.02 0.08 -0.07 -0.04 7.44 7.40 2qynA1 TRP 384 HZ3 -0.07 0.03 -0.04 -0.04 7.13 7.02 2qynA1 TRP 384 HH2 -0.00 0.01 -0.07 -0.04 7.19 7.08 2qynA1 ALA 385 H 0.20 0.67 -0.24 -0.55 8.40 8.47 2qynA1 ALA 385 HA 0.05 -0.11 0.25 -0.75 4.34 3.78 2qynA1 ALA 385 HB3 0.10 0.03 0.02 -0.04 1.41 1.52 2qynA1 ASP 386 H -0.01 0.41 -0.39 -0.55 8.40 7.87 2qynA1 ASP 386 HA 0.05 -0.02 0.47 -0.75 4.63 4.37 2qynA1 ASP 386 HB2 -0.03 0.14 0.17 -0.04 2.71 2.94 2qynA1 ASP 386 HB3 -0.04 -0.01 0.01 -0.04 2.70 2.62 2qynA1 LEU 387 H -0.21 0.42 -0.16 -0.55 8.37 7.88 2qynA1 LEU 387 HA -0.19 0.04 0.42 -0.75 4.35 3.87 2qynA1 LEU 387 HB2 -0.30 0.01 0.13 -0.04 1.64 1.44 2qynA1 LEU 387 HB3 -0.74 0.11 0.15 -0.04 1.64 1.12 2qynA1 LEU 387 HG -0.41 -0.00 -0.13 -0.04 1.64 1.05 2qynA1 LEU 387 HD13 -0.17 -0.01 -0.00 -0.04 0.93 0.71 2qynA1 LEU 387 HD23 -0.61 -0.02 -0.04 -0.04 0.89 0.18 2qynA1 VAL 388 H -0.36 0.36 -0.30 -0.55 8.24 7.40 2qynA1 VAL 388 HA -0.19 0.25 0.92 -0.75 4.13 4.35 2qynA1 VAL 388 HB -0.14 -0.15 0.13 -0.04 2.12 1.92 2qynA1 VAL 388 HG13 -0.60 0.02 -0.16 -0.04 0.97 0.20 2qynA1 VAL 388 HG23 -0.21 0.02 -0.12 -0.04 0.95 0.59 2qynA1 HIS 389 H -0.01 0.33 -0.33 -0.55 8.41 7.86 2qynA1 HIS 389 HA -0.06 -0.18 0.41 -0.75 4.63 4.05 2qynA1 HIS 389 HB2 -0.07 0.10 0.22 -0.04 3.26 3.48 2qynA1 HIS 389 HB3 -0.06 0.05 0.10 -0.04 3.20 3.24 2qynA1 HIS 389 HD2 -0.02 -0.00 -0.03 -0.04 6.97 6.87 2qynA1 HIS 389 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.65 2qynA1 PRO 390 HA -0.83 0.05 0.36 -0.51 4.44 3.51 2qynA1 PRO 390 HB2 -0.32 -0.05 0.17 -0.04 2.28 2.05 2qynA1 PRO 390 HB3 -0.69 0.05 0.10 -0.04 2.02 1.44 2qynA1 PRO 390 HG2 -0.10 0.01 -0.04 -0.04 2.03 1.86 2qynA1 PRO 390 HG3 -0.04 0.03 0.06 -0.04 2.03 2.04 2qynA1 PRO 390 HD2 -0.02 0.11 0.44 -0.04 3.68 4.16 2qynA1 PRO 390 HD3 0.11 0.13 0.00 -0.04 3.65 3.85 2qynA1 ASP 391 H -0.10 0.62 0.08 -0.55 8.40 8.45 2qynA1 ASP 391 HA -0.07 0.02 0.40 -0.75 4.63 4.23 2qynA1 ASP 391 HB2 -0.04 0.07 0.11 -0.04 2.71 2.81 2qynA1 ASP 391 HB3 -0.02 -0.04 0.08 -0.04 2.70 2.68 2qynA1 ALA 392 H -0.07 0.18 -0.34 -0.55 8.40 7.63 2qynA1 ALA 392 HA -0.09 0.19 0.84 -0.75 4.34 4.52 2qynA1 ALA 392 HB3 0.17 0.02 0.02 -0.04 1.41 1.58 2qynA1 GLN 393 H -0.12 0.63 -0.22 -0.55 8.47 8.21 2qynA1 GLN 393 HA -0.06 0.05 0.35 -0.75 4.36 3.95 2qynA1 GLN 393 HB2 -0.16 0.10 0.16 -0.04 2.15 2.21 2qynA1 GLN 393 HB3 -0.09 0.01 0.12 -0.04 2.02 2.02 2qynA1 GLN 393 HG2 -0.05 0.03 0.01 -0.04 2.40 2.34 2qynA1 GLN 393 HG3 -0.04 -0.04 -0.16 -0.04 2.39 2.10 2qynA1 GLN 393 HE21 0.02 0.03 -0.01 -0.04 6.97 6.97 2qynA1 GLN 393 HE22 -0.01 -0.06 0.01 -0.04 7.69 7.60 2qynA1 ASP 394 H -0.10 0.23 -0.11 -0.55 8.40 7.87 2qynA1 ASP 394 HA -0.06 0.07 0.44 -0.75 4.63 4.33 2qynA1 ASP 394 HB2 -0.10 0.05 0.07 -0.04 2.71 2.68 2qynA1 ASP 394 HB3 -0.05 0.02 0.03 -0.04 2.70 2.65 2qynA1 ILE 395 H -0.22 0.14 -0.26 -0.55 8.25 7.36 2qynA1 ILE 395 HA -0.32 0.12 0.47 -0.75 4.18 3.70 2qynA1 ILE 395 HB -0.38 0.11 0.14 -0.04 1.89 1.72 2qynA1 ILE 395 HG12 -1.62 0.02 0.03 -0.04 1.49 -0.12 2qynA1 ILE 395 HG13 -0.61 -0.07 0.05 -0.04 1.21 0.54 2qynA1 ILE 395 HG23 -1.02 0.01 -0.10 -0.04 0.93 -0.21 2qynA1 ILE 395 HD13 -1.21 0.01 -0.01 -0.04 0.88 -0.37 2qynA1 LEU 396 H -0.12 0.55 -0.11 -0.55 8.37 8.14 2qynA1 LEU 396 HA -0.12 0.02 0.40 -0.75 4.35 3.89 2qynA1 LEU 396 HB2 0.01 0.07 0.06 -0.04 1.64 1.74 2qynA1 LEU 396 HB3 -0.01 0.10 0.08 -0.04 1.64 1.76 2qynA1 LEU 396 HG 0.03 -0.05 -0.09 -0.04 1.64 1.50 2qynA1 LEU 396 HD13 -0.15 0.01 -0.14 -0.04 0.93 0.62 2qynA1 LEU 396 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 2qynA1 ASP 397 H -0.05 0.51 -0.18 -0.55 8.40 8.14 2qynA1 ASP 397 HA 0.02 0.01 0.44 -0.75 4.63 4.35 2qynA1 ASP 397 HB2 -0.02 0.09 0.19 -0.04 2.71 2.92 2qynA1 ASP 397 HB3 0.00 -0.06 0.02 -0.04 2.70 2.62 2qynA1 THR 398 H -0.05 0.54 -0.18 -0.55 8.28 8.03 2qynA1 THR 398 HA 0.02 -0.05 0.41 -0.75 4.39 4.01 2qynA1 THR 398 HB -0.04 0.25 0.18 -0.04 4.32 4.67 2qynA1 THR 398 HG23 0.03 -0.04 -0.27 -0.04 1.22 0.90 2qynA1 LEU 399 H -0.09 0.48 -0.12 -0.55 8.37 8.10 2qynA1 LEU 399 HA -0.05 0.28 0.45 -0.75 4.35 4.28 2qynA1 LEU 399 HB2 -0.24 0.02 0.05 -0.04 1.64 1.43 2qynA1 LEU 399 HB3 -0.06 0.13 0.15 -0.04 1.64 1.82 2qynA1 LEU 399 HG 0.11 -0.04 -0.27 -0.04 1.64 1.40 2qynA1 LEU 399 HD13 -0.11 -0.02 -0.15 -0.04 0.93 0.61 2qynA1 LEU 399 HD23 -0.07 -0.01 -0.14 -0.04 0.89 0.62 2qynA1 GLU 400 H 0.06 0.54 -0.18 -0.55 8.60 8.48 2qynA1 GLU 400 HA 0.11 -0.01 0.44 -0.75 4.29 4.08 2qynA1 GLU 400 HB2 0.07 0.12 0.16 -0.04 2.09 2.40 2qynA1 GLU 400 HB3 0.07 -0.06 0.04 -0.04 1.99 2.00 2qynA1 GLU 400 HG2 0.16 -0.06 0.01 -0.04 2.34 2.42 2qynA1 GLU 400 HG3 0.21 0.14 0.07 -0.04 2.34 2.72 2qynA1 ASP 401 H 0.07 0.58 -0.15 -0.55 8.40 8.35 2qynA1 ASP 401 HA 0.10 -0.00 0.46 -0.75 4.63 4.44 2qynA1 ASP 401 HB2 0.06 0.15 0.21 -0.04 2.71 3.09 2qynA1 ASP 401 HB3 0.08 -0.09 0.02 -0.04 2.70 2.67 2qynA1 ASN 402 H 0.13 0.76 -0.06 -0.55 8.53 8.81 2qynA1 ASN 402 HA 0.29 -0.06 0.49 -0.75 4.76 4.72 2qynA1 ASN 402 HB2 0.19 0.26 0.22 -0.04 2.88 3.51 2qynA1 ASN 402 HB3 0.60 -0.14 0.06 -0.04 2.79 3.28 2qynA1 ASN 402 HD21 0.09 0.18 -0.12 -0.04 7.03 7.14 2qynA1 ASN 402 HD22 0.02 0.44 -0.06 -0.04 7.74 8.09 2qynA1 ARG 403 H 0.19 0.54 -0.22 -0.55 8.46 8.42 2qynA1 ARG 403 HA 0.29 -0.03 0.45 -0.75 4.34 4.30 2qynA1 ARG 403 HB2 0.14 0.10 0.13 -0.04 1.90 2.23 2qynA1 ARG 403 HB3 0.11 0.14 0.17 -0.04 1.80 2.18 2qynA1 ARG 403 HG2 0.13 -0.07 0.08 -0.04 1.67 1.76 2qynA1 ARG 403 HG3 0.06 -0.01 -0.00 -0.04 1.67 1.67 2qynA1 ARG 403 HD2 0.03 0.04 -0.08 -0.04 3.22 3.17 2qynA1 ARG 403 HD3 0.09 -0.04 -0.39 -0.04 3.22 2.84 2qynA1 GLU 404 H 0.16 0.58 -0.10 -0.55 8.60 8.69 2qynA1 GLU 404 HA 0.09 -0.01 0.39 -0.75 4.29 4.00 2qynA1 GLU 404 HB2 0.08 0.02 0.15 -0.04 2.09 2.30 2qynA1 GLU 404 HB3 0.13 0.18 0.24 -0.04 1.99 2.50 2qynA1 GLU 404 HG2 0.09 -0.01 -0.22 -0.04 2.34 2.16 2qynA1 GLU 404 HG3 0.05 -0.05 0.04 -0.04 2.34 2.35 2qynA1 TRP 405 H 0.34 0.53 -0.20 -0.55 7.97 8.10 2qynA1 TRP 405 HA 0.01 0.02 0.41 -0.75 4.62 4.30 2qynA1 TRP 405 HB2 0.01 0.04 0.12 -0.04 3.23 3.36 2qynA1 TRP 405 HB3 0.00 0.09 0.17 -0.04 3.23 3.45 2qynA1 TRP 405 HD1 -0.03 0.01 0.01 -0.04 7.22 7.16 2qynA1 TRP 405 HE1 -0.07 -0.01 -0.03 -0.04 10.20 10.06 2qynA1 TRP 405 HE3 -0.71 0.08 -0.13 -0.04 7.59 6.79 2qynA1 TRP 405 HZ2 -0.13 -0.00 -0.04 -0.04 7.44 7.23 2qynA1 TRP 405 HZ3 -1.44 -0.03 -0.04 -0.04 7.13 5.58 2qynA1 TRP 405 HH2 -0.27 -0.01 -0.03 -0.04 7.19 6.84 2qynA1 TYR 406 H 0.49 0.63 -0.03 -0.55 8.29 8.84 2qynA1 TYR 406 HA -0.26 -0.02 0.42 -0.75 4.56 3.95 2qynA1 TYR 406 HB2 0.24 0.17 0.18 -0.04 3.06 3.61 2qynA1 TYR 406 HB3 0.10 -0.01 -0.00 -0.04 2.98 3.03 2qynA1 TYR 406 HD2 0.21 0.06 0.05 -0.04 7.15 7.42 2qynA1 TYR 406 HE2 -0.48 -0.04 -0.07 -0.04 6.85 6.23 2qynA1 GLN 407 H 0.13 0.58 -0.26 -0.55 8.47 8.37 2qynA1 GLN 407 HA 0.04 -0.03 0.40 -0.75 4.36 4.01 2qynA1 GLN 407 HB2 0.07 -0.01 0.10 -0.04 2.15 2.27 2qynA1 GLN 407 HB3 0.04 0.17 0.17 -0.04 2.02 2.36 2qynA1 GLN 407 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.35 2qynA1 GLN 407 HG3 0.00 0.00 -0.20 -0.04 2.39 2.16 2qynA1 GLN 407 HE21 0.02 -0.02 0.00 -0.04 6.97 6.93 2qynA1 GLN 407 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 2qynA1 SER 408 H -0.12 0.53 -0.16 -0.55 8.46 8.16 2qynA1 SER 408 HA -0.10 -0.01 0.40 -0.75 4.49 4.03 2qynA1 SER 408 HB2 -0.14 -0.09 0.12 -0.04 3.95 3.80 2qynA1 SER 408 HB3 -0.10 0.07 0.16 -0.04 3.93 4.01 2qynA1 THR 409 H -0.34 0.36 -0.59 -0.55 8.28 7.16 2qynA1 THR 409 HA -0.26 0.09 0.59 -0.75 4.39 4.06 2qynA1 THR 409 HB -0.28 -0.09 0.16 -0.04 4.32 4.07 2qynA1 THR 409 HG23 -1.15 0.05 -0.00 -0.04 1.22 0.08 2qynA1 ILE 410 H -0.09 0.50 -0.42 -0.55 8.25 7.68 2qynA1 ILE 410 HA -0.03 0.06 0.81 -0.75 4.18 4.26 2qynA1 ILE 410 HB -0.02 0.19 0.16 -0.04 1.89 2.17 2qynA1 ILE 410 HG12 0.02 -0.18 -0.13 -0.04 1.49 1.16 2qynA1 ILE 410 HG13 -0.01 0.22 0.02 -0.04 1.21 1.41 2qynA1 ILE 410 HG23 0.01 -0.04 -0.09 -0.04 0.93 0.76 2qynA1 ILE 410 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.79 2qynA1 PRO 411 HA -0.02 0.04 0.19 -0.51 4.44 4.15 2qynA1 PRO 411 HB2 -0.04 0.07 0.06 -0.04 2.28 2.32 2qynA1 PRO 411 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.01 2qynA1 PRO 411 HG2 -0.03 0.02 0.06 -0.04 2.03 2.03 2qynA1 PRO 411 HG3 -0.02 -0.02 0.04 -0.04 2.03 1.99 2qynA1 PRO 411 HD2 -0.07 0.29 -0.04 -0.04 3.68 3.81 2qynA1 PRO 411 HD3 -0.04 0.33 0.24 -0.04 3.65 4.14