============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 1 1.000 65.238 -4.356 -26.428 -99.200 -91.000 TYR 9 0.840 70.462 -3.888 -13.737 -99.200 -91.000 TYR 12 0.840 74.905 -1.422 -18.062 -99.200 -91.000 TRP 18 1.040 76.849 -2.634 -22.376 -99.200 -91.000 TRP6 18 1.020 77.705 -0.459 -22.676 -99.200 -91.000 TYR 38 0.840 80.529 5.314 -5.393 -99.200 -91.000 PHE 42 1.000 76.058 5.347 -7.751 -99.200 -91.000 TYR 46 0.840 76.879 6.950 -12.161 -99.200 -91.000 TYR 48 0.840 80.859 -1.923 -18.199 -99.200 -91.000 PHE 49 1.000 78.373 8.920 -17.606 -99.200 -91.000 PHE 63 1.000 68.539 7.717 -25.415 -99.200 -91.000 TYR 77 0.840 77.308 18.463 -12.598 -99.200 -91.000 TRP 80 1.040 70.121 14.513 -15.576 -99.200 -91.000 TRP6 80 1.020 68.176 13.725 -16.647 -99.200 -91.000 HIS 81 0.900 77.222 18.474 -21.671 -99.200 -91.000 PHE 82 1.000 77.989 10.636 -23.412 -99.200 -91.000 TYR 100 0.840 64.112 9.145 -19.112 -99.200 -91.000 TYR 112 0.840 68.117 23.349 -7.865 -99.200 -91.000 TRP 115 1.040 61.386 20.369 -11.933 -99.200 -91.000 TRP6 115 1.020 59.210 20.582 -12.822 -99.200 -91.000 HIS 116 0.900 68.795 23.583 -17.941 -99.200 -91.000 HIS 117 0.900 66.824 15.928 -20.455 -99.200 -91.000 TRP 124 1.040 67.126 21.351 -27.837 -99.200 -91.000 TRP6 124 1.020 68.041 19.309 -27.101 -99.200 -91.000 PHE 134 1.000 55.361 17.366 -15.881 -99.200 -91.000 TYR 146 0.840 61.518 28.577 -5.493 -99.200 -91.000 HIS 147 0.900 63.457 22.577 -7.993 -99.200 -91.000 TRP 149 1.040 53.957 27.073 -7.604 -99.200 -91.000 TRP6 149 1.020 52.020 27.808 -8.732 -99.200 -91.000 HIS 151 0.900 59.182 23.840 -17.112 -99.200 -91.000 TRP 154 1.040 61.531 29.514 -19.647 -99.200 -91.000 TRP6 154 1.020 60.984 27.581 -20.887 -99.200 -91.000 PHE 159 1.000 57.091 28.222 -25.317 -99.200 -91.000 TRP 162 1.040 51.310 36.227 -20.214 -99.200 -91.000 TRP6 162 1.020 52.468 36.233 -18.165 -99.200 -91.000 TYR 168 0.840 46.895 26.032 -11.855 -99.200 -91.000 TRP 183 1.040 47.786 34.209 -1.203 -99.200 -91.000 TRP6 183 1.020 46.142 35.897 -1.367 -99.200 -91.000 HIS 187 0.900 53.317 41.325 -7.642 -99.200 -91.000 PHE 188 1.000 55.207 35.288 -13.718 -99.200 -91.000 TYR 196 0.840 49.201 44.098 -8.834 -99.200 -91.000 TYR 208 0.840 40.574 36.974 -4.035 -99.200 -91.000 HIS 218 0.900 44.809 35.074 14.116 -99.200 -91.000 TRP 223 1.040 46.860 40.011 7.603 -99.200 -91.000 TRP6 223 1.020 46.048 42.161 8.129 -99.200 -91.000 TYR 225 0.840 48.126 40.023 -3.766 -99.200 -91.000 TYR 238 0.840 46.658 53.490 -2.276 -99.200 -91.000 HIS 252 0.900 36.948 39.925 11.470 -99.200 -91.000 TYR 256 0.840 50.827 37.535 10.760 -99.200 -91.000 PHE 260 1.000 48.901 46.599 5.690 -99.200 -91.000 TYR 265 0.840 49.232 54.612 12.970 -99.200 -91.000 TYR 301 0.840 61.152 44.630 11.815 -99.200 -91.000 TRP 302 1.040 57.516 43.851 15.947 -99.200 -91.000 TRP6 302 1.020 56.732 45.202 14.175 -99.200 -91.000 TYR 304 0.840 66.038 48.975 12.673 -99.200 -91.000 HIS 313 0.900 59.507 60.062 10.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dpyA1 PHE 55 HA 0.01 -0.03 0.18 -0.75 4.62 4.03 3dpyA1 PHE 55 HB2 0.00 -0.05 0.07 -0.04 3.15 3.13 3dpyA1 PHE 55 HB3 -0.00 0.00 -0.08 -0.04 3.06 2.94 3dpyA1 PHE 55 HD2 0.00 -0.01 0.01 -0.04 7.28 7.25 3dpyA1 PHE 55 HE2 -0.00 0.00 -0.00 -0.04 7.38 7.34 3dpyA1 PHE 55 HZ -0.00 0.01 -0.00 -0.04 7.32 7.29 3dpyA1 LEU 56 H 0.15 0.15 0.05 -0.55 8.37 8.17 3dpyA1 LEU 56 HA 0.09 0.09 0.54 -0.75 4.35 4.31 3dpyA1 LEU 56 HB2 0.03 -0.02 -0.00 -0.04 1.64 1.61 3dpyA1 LEU 56 HB3 0.00 -0.00 0.09 -0.04 1.64 1.69 3dpyA1 LEU 56 HG 0.11 0.12 -0.21 -0.04 1.64 1.62 3dpyA1 LEU 56 HD13 0.03 -0.04 -0.10 -0.04 0.93 0.77 3dpyA1 LEU 56 HD23 -0.12 0.05 -0.04 -0.04 0.89 0.74 3dpyA1 SER 57 H 0.08 0.10 0.16 -0.55 8.46 8.26 3dpyA1 SER 57 HA 0.06 0.13 0.31 -0.75 4.49 4.23 3dpyA1 SER 57 HB2 0.04 0.12 0.07 -0.04 3.95 4.15 3dpyA1 SER 57 HB3 0.05 -0.01 0.09 -0.04 3.93 4.01 3dpyA1 LEU 58 H -0.02 0.15 0.15 -0.55 8.37 8.11 3dpyA1 LEU 58 HA -0.49 0.14 0.39 -0.75 4.35 3.64 3dpyA1 LEU 58 HB2 -0.09 -0.01 0.14 -0.04 1.64 1.63 3dpyA1 LEU 58 HB3 -0.14 0.04 -0.05 -0.04 1.64 1.45 3dpyA1 LEU 58 HG -0.14 -0.02 0.04 -0.04 1.64 1.49 3dpyA1 LEU 58 HD13 -0.12 0.00 -0.10 -0.04 0.93 0.67 3dpyA1 LEU 58 HD23 -0.54 0.00 0.02 -0.04 0.89 0.33 3dpyA1 ASP 59 H -0.05 0.01 -0.13 -0.55 8.40 7.68 3dpyA1 ASP 59 HA -0.09 0.22 0.67 -0.75 4.63 4.68 3dpyA1 ASP 59 HB2 -0.02 -0.03 0.00 -0.04 2.71 2.62 3dpyA1 ASP 59 HB3 -0.02 0.04 0.12 -0.04 2.70 2.79 3dpyA1 SER 60 H 0.01 0.18 -0.69 -0.55 8.46 7.41 3dpyA1 SER 60 HA 0.03 0.13 0.45 -0.75 4.49 4.34 3dpyA1 SER 60 HB2 0.06 -0.11 0.04 -0.04 3.95 3.90 3dpyA1 SER 60 HB3 0.12 0.24 -0.00 -0.04 3.93 4.24 3dpyA1 PRO 61 HA 0.03 0.13 0.44 -0.51 4.44 4.53 3dpyA1 PRO 61 HB2 0.02 0.04 -0.00 -0.04 2.28 2.29 3dpyA1 PRO 61 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 3dpyA1 PRO 61 HG2 0.02 -0.00 0.07 -0.04 2.03 2.07 3dpyA1 PRO 61 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 3dpyA1 PRO 61 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 3dpyA1 PRO 61 HD3 0.02 0.22 0.21 -0.04 3.65 4.06 3dpyA1 THR 62 H 0.04 0.04 -0.32 -0.55 8.28 7.49 3dpyA1 THR 62 HA 0.02 0.23 0.70 -0.75 4.39 4.58 3dpyA1 THR 62 HB -0.01 0.01 0.12 -0.04 4.32 4.39 3dpyA1 THR 62 HG23 -0.00 -0.00 -0.07 -0.04 1.22 1.10 3dpyA1 TYR 63 H 0.14 0.38 -0.60 -0.55 8.29 7.66 3dpyA1 TYR 63 HA -0.05 -0.03 0.39 -0.75 4.56 4.12 3dpyA1 TYR 63 HB2 -0.02 0.03 0.03 -0.04 3.06 3.06 3dpyA1 TYR 63 HB3 -0.02 0.04 0.01 -0.04 2.98 2.97 3dpyA1 TYR 63 HD2 -0.03 0.08 -0.25 -0.04 7.15 6.91 3dpyA1 TYR 63 HE2 -0.02 -0.10 -0.15 -0.04 6.85 6.55 3dpyA1 VAL 64 H -0.65 0.16 0.15 -0.55 8.24 7.34 3dpyA1 VAL 64 HA -0.18 0.14 0.80 -0.75 4.13 4.13 3dpyA1 VAL 64 HB -0.31 -0.04 -0.02 -0.04 2.12 1.71 3dpyA1 VAL 64 HG13 -0.14 0.05 -0.06 -0.04 0.97 0.78 3dpyA1 VAL 64 HG23 -0.12 0.05 -0.11 -0.04 0.95 0.73 3dpyA1 LEU 65 H -0.13 0.13 0.07 -0.55 8.37 7.89 3dpyA1 LEU 65 HA -0.11 0.11 0.48 -0.75 4.35 4.08 3dpyA1 LEU 65 HB2 -0.04 -0.00 0.03 -0.04 1.64 1.59 3dpyA1 LEU 65 HB3 0.01 -0.08 0.07 -0.04 1.64 1.60 3dpyA1 LEU 65 HG 0.03 0.06 0.02 -0.04 1.64 1.71 3dpyA1 LEU 65 HD13 0.05 0.01 -0.03 -0.04 0.93 0.92 3dpyA1 LEU 65 HD23 0.15 0.01 -0.11 -0.04 0.89 0.89 3dpyA1 TYR 66 H 0.00 0.14 0.10 -0.55 8.29 7.98 3dpyA1 TYR 66 HA -0.49 0.12 0.38 -0.75 4.56 3.82 3dpyA1 TYR 66 HB2 -0.82 0.00 0.03 -0.04 3.06 2.23 3dpyA1 TYR 66 HB3 -1.86 0.08 -0.01 -0.04 2.98 1.14 3dpyA1 TYR 66 HD2 -1.40 -0.04 -0.01 -0.04 7.15 5.67 3dpyA1 TYR 66 HE2 -0.19 0.01 -0.03 -0.04 6.85 6.60 3dpyA1 ARG 67 H -0.06 0.01 -0.21 -0.55 8.46 7.64 3dpyA1 ARG 67 HA 0.17 0.26 0.49 -0.75 4.34 4.50 3dpyA1 ARG 67 HB2 0.15 0.09 0.09 -0.04 1.90 2.18 3dpyA1 ARG 67 HB3 0.27 -0.01 0.05 -0.04 1.80 2.07 3dpyA1 ARG 67 HG2 0.06 -0.13 -0.03 -0.04 1.67 1.53 3dpyA1 ARG 67 HG3 0.04 0.06 -0.30 -0.04 1.67 1.43 3dpyA1 ARG 67 HD2 0.07 0.05 -0.06 -0.04 3.22 3.24 3dpyA1 ARG 67 HD3 0.09 0.01 -0.02 -0.04 3.22 3.26 3dpyA1 ASP 68 H -0.08 0.14 -0.62 -0.55 8.40 7.30 3dpyA1 ASP 68 HA 0.00 0.22 0.76 -0.75 4.63 4.86 3dpyA1 ASP 68 HB2 -0.07 0.01 0.01 -0.04 2.71 2.61 3dpyA1 ASP 68 HB3 -0.04 0.00 0.14 -0.04 2.70 2.76 3dpyA1 ARG 69 H -0.05 0.38 -0.52 -0.55 8.46 7.72 3dpyA1 ARG 69 HA -0.03 0.17 0.94 -0.75 4.34 4.66 3dpyA1 ARG 69 HB2 0.04 0.15 0.03 -0.04 1.90 2.08 3dpyA1 ARG 69 HB3 0.10 -0.15 -0.07 -0.04 1.80 1.64 3dpyA1 ARG 69 HG2 -0.20 -0.00 -0.13 -0.04 1.67 1.30 3dpyA1 ARG 69 HG3 -0.32 0.29 -0.21 -0.04 1.67 1.38 3dpyA1 ARG 69 HD2 -0.50 -0.03 -0.08 -0.04 3.22 2.57 3dpyA1 ARG 69 HD3 -0.22 -0.05 -0.07 -0.04 3.22 2.84 3dpyA1 ALA 70 H 0.02 0.15 0.12 -0.55 8.40 8.14 3dpyA1 ALA 70 HA 0.04 0.18 0.34 -0.75 4.34 4.15 3dpyA1 ALA 70 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 3dpyA1 GLU 71 H 0.01 0.12 0.04 -0.55 8.60 8.22 3dpyA1 GLU 71 HA -0.10 0.06 0.28 -0.75 4.29 3.78 3dpyA1 GLU 71 HB2 -0.33 0.04 -0.05 -0.04 2.09 1.70 3dpyA1 GLU 71 HB3 -0.18 0.02 0.13 -0.04 1.99 1.92 3dpyA1 GLU 71 HG2 -0.02 0.04 0.04 -0.04 2.34 2.36 3dpyA1 GLU 71 HG3 -0.02 -0.04 0.11 -0.04 2.34 2.35 3dpyA1 TRP 72 H 0.17 0.12 -1.71 -0.55 7.97 6.01 3dpyA1 TRP 72 HA 0.08 0.12 0.96 -0.75 4.62 5.02 3dpyA1 TRP 72 HB2 -0.06 0.12 -0.06 -0.04 3.23 3.18 3dpyA1 TRP 72 HB3 0.04 0.04 0.12 -0.04 3.23 3.39 3dpyA1 TRP 72 HD1 -0.11 -0.07 -0.19 -0.04 7.22 6.81 3dpyA1 TRP 72 HE1 0.10 -0.00 -0.09 -0.04 10.20 10.17 3dpyA1 TRP 72 HE3 0.28 0.04 0.01 -0.04 7.59 7.88 3dpyA1 TRP 72 HZ2 0.14 0.15 -0.18 -0.04 7.44 7.51 3dpyA1 TRP 72 HZ3 0.14 0.01 -0.03 -0.04 7.13 7.20 3dpyA1 TRP 72 HH2 0.08 -0.05 -0.15 -0.04 7.19 7.03 3dpyA1 ALA 73 H 0.11 0.64 0.17 -0.55 8.40 8.78 3dpyA1 ALA 73 HA 0.17 0.17 0.48 -0.75 4.34 4.41 3dpyA1 ALA 73 HB3 0.07 -0.02 0.11 -0.04 1.41 1.52 3dpyA1 ASP 74 H 0.07 0.04 -0.20 -0.55 8.40 7.76 3dpyA1 ASP 74 HA 0.05 0.09 0.42 -0.75 4.63 4.43 3dpyA1 ASP 74 HB2 0.01 0.00 -0.00 -0.04 2.71 2.69 3dpyA1 ASP 74 HB3 0.01 -0.03 0.03 -0.04 2.70 2.67 3dpyA1 ILE 75 H 0.21 0.10 -0.36 -0.55 8.25 7.65 3dpyA1 ILE 75 HA 0.09 0.07 0.61 -0.75 4.18 4.19 3dpyA1 ILE 75 HB 0.51 0.07 -0.01 -0.04 1.89 2.41 3dpyA1 ILE 75 HG12 0.14 -0.10 -0.06 -0.04 1.49 1.43 3dpyA1 ILE 75 HG13 0.34 -0.04 -0.04 -0.04 1.21 1.43 3dpyA1 ILE 75 HG23 0.12 0.01 -0.20 -0.04 0.93 0.82 3dpyA1 ILE 75 HD13 0.07 0.01 -0.11 -0.04 0.88 0.81 3dpyA1 ASP 76 H 0.01 0.11 0.14 -0.55 8.40 8.11 3dpyA1 ASP 76 HA -0.03 0.20 0.82 -0.75 4.63 4.86 3dpyA1 ASP 76 HB2 -0.02 -0.07 0.13 -0.04 2.71 2.71 3dpyA1 ASP 76 HB3 -0.05 0.10 -0.02 -0.04 2.70 2.69 3dpyA1 PRO 77 HA -0.51 0.07 0.38 -0.51 4.44 3.86 3dpyA1 PRO 77 HB2 -0.27 -0.02 -0.19 -0.04 2.28 1.76 3dpyA1 PRO 77 HB3 -0.99 -0.02 -0.09 -0.04 2.02 0.88 3dpyA1 PRO 77 HG2 -0.12 0.01 0.03 -0.04 2.03 1.91 3dpyA1 PRO 77 HG3 -0.12 0.00 0.02 -0.04 2.03 1.90 3dpyA1 PRO 77 HD2 -0.09 0.07 0.23 -0.04 3.68 3.85 3dpyA1 PRO 77 HD3 -0.19 0.28 0.15 -0.04 3.65 3.85 3dpyA1 VAL 78 H -0.20 0.57 0.19 -0.55 8.24 8.25 3dpyA1 VAL 78 HA -0.08 0.22 0.91 -0.75 4.13 4.43 3dpyA1 VAL 78 HB -0.10 -0.12 0.01 -0.04 2.12 1.87 3dpyA1 VAL 78 HG13 -0.05 0.03 -0.10 -0.04 0.97 0.80 3dpyA1 VAL 78 HG23 -0.09 0.02 -0.12 -0.04 0.95 0.72 3dpyA1 PRO 79 HA -0.01 -0.02 0.46 -0.51 4.44 4.36 3dpyA1 PRO 79 HB2 -0.00 0.05 -0.09 -0.04 2.28 2.20 3dpyA1 PRO 79 HB3 0.01 -0.00 0.07 -0.04 2.02 2.05 3dpyA1 PRO 79 HG2 -0.01 0.04 0.03 -0.04 2.03 2.04 3dpyA1 PRO 79 HG3 -0.02 0.02 -0.01 -0.04 2.03 1.98 3dpyA1 PRO 79 HD2 -0.03 0.08 0.18 -0.04 3.68 3.86 3dpyA1 PRO 79 HD3 -0.06 0.44 0.07 -0.04 3.65 4.05 3dpyA1 GLN 80 H 0.03 0.06 0.15 -0.55 8.47 8.16 3dpyA1 GLN 80 HA 0.01 0.09 0.48 -0.75 4.36 4.19 3dpyA1 GLN 80 HB2 0.04 -0.00 0.11 -0.04 2.15 2.25 3dpyA1 GLN 80 HB3 0.08 -0.02 0.10 -0.04 2.02 2.15 3dpyA1 GLN 80 HG2 0.06 0.01 -0.27 -0.04 2.40 2.16 3dpyA1 GLN 80 HG3 0.03 0.00 0.00 -0.04 2.39 2.38 3dpyA1 GLN 80 HE21 0.34 -0.02 0.02 -0.04 6.97 7.27 3dpyA1 GLN 80 HE22 0.22 -0.00 -0.01 -0.04 7.69 7.86 3dpyA1 ASN 81 H 0.01 0.16 0.12 -0.55 8.53 8.28 3dpyA1 ASN 81 HA 0.01 0.10 0.56 -0.75 4.76 4.67 3dpyA1 ASN 81 HB2 0.00 0.07 0.13 -0.04 2.88 3.05 3dpyA1 ASN 81 HB3 0.01 -0.01 0.22 -0.04 2.79 2.97 3dpyA1 ASN 81 HD21 0.00 -0.00 -0.00 -0.04 7.03 6.99 3dpyA1 ASN 81 HD22 0.00 0.00 0.04 -0.04 7.74 7.74 3dpyA1 ASP 82 H 0.02 0.40 0.05 -0.55 8.40 8.33 3dpyA1 ASP 82 HA 0.02 0.11 0.48 -0.75 4.63 4.49 3dpyA1 ASP 82 HB2 0.03 0.05 0.05 -0.04 2.71 2.80 3dpyA1 ASP 82 HB3 0.02 0.04 -0.02 -0.04 2.70 2.70 3dpyA1 GLY 83 H 0.01 -0.01 -0.21 -0.55 8.43 7.67 3dpyA1 GLY 83 HA2 0.01 0.01 0.22 -0.51 4.01 3.74 3dpyA1 GLY 83 HA3 0.01 0.16 0.51 -0.51 4.01 4.17 3dpyA1 PRO 84 HA 0.00 0.05 0.40 -0.51 4.44 4.38 3dpyA1 PRO 84 HB2 0.00 0.05 0.02 -0.04 2.28 2.31 3dpyA1 PRO 84 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 3dpyA1 PRO 84 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 3dpyA1 PRO 84 HG3 0.00 0.04 0.08 -0.04 2.03 2.12 3dpyA1 PRO 84 HD2 0.00 0.13 0.18 -0.04 3.68 3.95 3dpyA1 PRO 84 HD3 0.00 0.10 0.13 -0.04 3.65 3.84 3dpyA1 SER 85 H -0.00 0.13 -0.06 -0.55 8.46 7.98 3dpyA1 SER 85 HA -0.00 0.25 0.78 -0.75 4.49 4.76 3dpyA1 SER 85 HB2 -0.01 0.04 0.01 -0.04 3.95 3.96 3dpyA1 SER 85 HB3 -0.00 0.01 -0.06 -0.04 3.93 3.84 3dpyA1 PRO 86 HA -0.00 0.13 0.38 -0.51 4.44 4.44 3dpyA1 PRO 86 HB2 -0.01 0.03 -0.04 -0.04 2.28 2.21 3dpyA1 PRO 86 HB3 -0.00 0.18 -0.01 -0.04 2.02 2.15 3dpyA1 PRO 86 HG2 -0.02 -0.04 -0.02 -0.04 2.03 1.91 3dpyA1 PRO 86 HG3 -0.00 0.09 -0.07 -0.04 2.03 2.01 3dpyA1 PRO 86 HD2 -0.01 0.04 0.12 -0.04 3.68 3.79 3dpyA1 PRO 86 HD3 -0.01 0.24 0.12 -0.04 3.65 3.96 3dpyA1 VAL 87 H -0.01 0.17 0.15 -0.55 8.24 8.01 3dpyA1 VAL 87 HA -0.02 0.21 0.89 -0.75 4.13 4.46 3dpyA1 VAL 87 HB -0.01 -0.09 0.13 -0.04 2.12 2.11 3dpyA1 VAL 87 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.90 3dpyA1 VAL 87 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.90 3dpyA1 VAL 88 H -0.02 0.14 0.11 -0.55 8.24 7.92 3dpyA1 VAL 88 HA -0.04 0.03 0.29 -0.75 4.13 3.66 3dpyA1 VAL 88 HB -0.03 0.00 0.15 -0.04 2.12 2.20 3dpyA1 VAL 88 HG13 -0.02 -0.00 0.05 -0.04 0.97 0.96 3dpyA1 VAL 88 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 3dpyA1 GLN 89 H -0.05 -0.00 -0.59 -0.55 8.47 7.28 3dpyA1 GLN 89 HA -0.09 0.08 0.58 -0.75 4.36 4.18 3dpyA1 GLN 89 HB2 -0.05 0.06 -0.14 -0.04 2.15 1.98 3dpyA1 GLN 89 HB3 -0.07 -0.05 -0.05 -0.04 2.02 1.81 3dpyA1 GLN 89 HG2 -0.14 0.01 -0.31 -0.04 2.40 1.91 3dpyA1 GLN 89 HG3 -0.06 -0.00 -0.01 -0.04 2.39 2.27 3dpyA1 GLN 89 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 3dpyA1 GLN 89 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 3dpyA1 ILE 90 H -0.31 0.17 0.17 -0.55 8.25 7.73 3dpyA1 ILE 90 HA -0.27 0.14 0.72 -0.75 4.18 4.02 3dpyA1 ILE 90 HB -0.94 -0.05 0.12 -0.04 1.89 0.98 3dpyA1 ILE 90 HG12 -0.16 0.01 -0.09 -0.04 1.49 1.21 3dpyA1 ILE 90 HG13 -0.17 0.14 -0.08 -0.04 1.21 1.06 3dpyA1 ILE 90 HG23 -0.39 -0.01 -0.21 -0.04 0.93 0.29 3dpyA1 ILE 90 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.80 3dpyA1 ILE 91 H -0.23 0.20 0.07 -0.55 8.25 7.73 3dpyA1 ILE 91 HA -0.21 0.10 0.64 -0.75 4.18 3.96 3dpyA1 ILE 91 HB -0.11 -0.03 0.19 -0.04 1.89 1.90 3dpyA1 ILE 91 HG12 -0.12 0.02 0.04 -0.04 1.49 1.39 3dpyA1 ILE 91 HG13 -0.07 0.00 0.02 -0.04 1.21 1.13 3dpyA1 ILE 91 HG23 -0.05 0.02 -0.02 -0.04 0.93 0.84 3dpyA1 ILE 91 HD13 -0.09 0.01 -0.14 -0.04 0.88 0.61 3dpyA1 TYR 92 H -0.44 0.32 0.12 -0.55 8.29 7.75 3dpyA1 TYR 92 HA -0.23 0.01 0.37 -0.75 4.56 3.96 3dpyA1 TYR 92 HB2 0.02 0.03 0.06 -0.04 3.06 3.13 3dpyA1 TYR 92 HB3 -0.04 -0.15 0.10 -0.04 2.98 2.85 3dpyA1 TYR 92 HD2 -0.45 -0.02 0.04 -0.04 7.15 6.67 3dpyA1 TYR 92 HE2 -0.17 -0.01 0.03 -0.04 6.85 6.67 3dpyA1 SER 93 H 0.10 0.05 0.18 -0.55 8.46 8.23 3dpyA1 SER 93 HA 0.07 0.24 0.60 -0.75 4.49 4.64 3dpyA1 SER 93 HB2 0.07 0.01 0.21 -0.04 3.95 4.20 3dpyA1 SER 93 HB3 0.07 0.14 0.17 -0.04 3.93 4.27 3dpyA1 GLU 94 H 0.08 0.20 0.17 -0.55 8.60 8.51 3dpyA1 GLU 94 HA 0.10 0.16 0.46 -0.75 4.29 4.26 3dpyA1 GLU 94 HB2 0.07 -0.02 0.19 -0.04 2.09 2.29 3dpyA1 GLU 94 HB3 0.08 0.03 -0.03 -0.04 1.99 2.03 3dpyA1 GLU 94 HG2 0.06 0.03 0.05 -0.04 2.34 2.43 3dpyA1 GLU 94 HG3 0.05 0.05 0.05 -0.04 2.34 2.45 3dpyA1 LYS 95 H 0.11 0.12 -0.01 -0.55 8.42 8.08 3dpyA1 LYS 95 HA 0.15 0.07 0.34 -0.75 4.32 4.12 3dpyA1 LYS 95 HB2 0.08 -0.04 0.07 -0.04 1.87 1.93 3dpyA1 LYS 95 HB3 0.02 0.08 -0.04 -0.04 1.79 1.82 3dpyA1 LYS 95 HG2 0.15 0.05 -0.02 -0.04 1.46 1.60 3dpyA1 LYS 95 HG3 0.08 -0.08 0.05 -0.04 1.46 1.47 3dpyA1 LYS 95 HD2 -0.01 0.07 -0.00 -0.04 1.69 1.70 3dpyA1 LYS 95 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 3dpyA1 LYS 95 HE2 -0.24 -0.08 -0.02 -0.04 2.99 2.61 3dpyA1 LYS 95 HE3 -0.56 0.02 -0.01 -0.04 2.99 2.40 3dpyA1 PHE 96 H 0.25 0.02 -0.38 -0.55 8.34 7.67 3dpyA1 PHE 96 HA 0.06 0.12 0.33 -0.75 4.62 4.38 3dpyA1 PHE 96 HB2 0.06 -0.01 0.10 -0.04 3.15 3.26 3dpyA1 PHE 96 HB3 0.08 0.01 0.10 -0.04 3.06 3.21 3dpyA1 PHE 96 HD2 -0.18 0.02 -0.16 -0.04 7.28 6.91 3dpyA1 PHE 96 HE2 -0.43 0.11 -0.07 -0.04 7.38 6.94 3dpyA1 PHE 96 HZ -0.38 -0.00 -0.05 -0.04 7.32 6.85 3dpyA1 ARG 97 H 0.26 0.46 -0.12 -0.55 8.46 8.51 3dpyA1 ARG 97 HA 0.08 0.02 0.35 -0.75 4.34 4.03 3dpyA1 ARG 97 HB2 0.21 0.04 0.08 -0.04 1.90 2.18 3dpyA1 ARG 97 HB3 0.13 0.09 0.07 -0.04 1.80 2.06 3dpyA1 ARG 97 HG2 0.07 -0.04 -0.08 -0.04 1.67 1.58 3dpyA1 ARG 97 HG3 0.10 -0.03 0.05 -0.04 1.67 1.75 3dpyA1 ARG 97 HD2 0.09 0.01 -0.05 -0.04 3.22 3.23 3dpyA1 ARG 97 HD3 0.09 -0.00 -0.01 -0.04 3.22 3.26 3dpyA1 ASP 98 H 0.10 0.47 -0.31 -0.55 8.40 8.12 3dpyA1 ASP 98 HA 0.11 0.05 0.39 -0.75 4.63 4.43 3dpyA1 ASP 98 HB2 0.10 0.07 0.11 -0.04 2.71 2.95 3dpyA1 ASP 98 HB3 0.10 0.13 0.17 -0.04 2.70 3.05 3dpyA1 VAL 99 H -0.04 0.52 -0.11 -0.55 8.24 8.05 3dpyA1 VAL 99 HA -0.51 0.02 0.43 -0.75 4.13 3.31 3dpyA1 VAL 99 HB -0.31 0.14 0.17 -0.04 2.12 2.08 3dpyA1 VAL 99 HG13 -0.65 -0.01 -0.21 -0.04 0.97 0.06 3dpyA1 VAL 99 HG23 -0.06 0.02 0.03 -0.04 0.95 0.91 3dpyA1 TYR 100 H -0.06 0.54 -0.09 -0.55 8.29 8.13 3dpyA1 TYR 100 HA -0.12 0.01 0.50 -0.75 4.56 4.20 3dpyA1 TYR 100 HB2 -0.25 0.12 0.10 -0.04 3.06 2.98 3dpyA1 TYR 100 HB3 -0.14 -0.00 0.02 -0.04 2.98 2.82 3dpyA1 TYR 100 HD2 -0.62 0.07 0.04 -0.04 7.15 6.59 3dpyA1 TYR 100 HE2 -0.76 -0.02 -0.01 -0.04 6.85 6.02 3dpyA1 ASP 101 H 0.01 0.62 -0.14 -0.55 8.40 8.34 3dpyA1 ASP 101 HA -0.04 0.29 0.55 -0.75 4.63 4.67 3dpyA1 ASP 101 HB2 0.01 0.12 0.14 -0.04 2.71 2.94 3dpyA1 ASP 101 HB3 -0.13 -0.10 -0.15 -0.04 2.70 2.28 3dpyA1 TYR 102 H -0.02 0.38 -0.28 -0.55 8.29 7.82 3dpyA1 TYR 102 HA -0.17 0.09 0.60 -0.75 4.56 4.32 3dpyA1 TYR 102 HB2 -0.66 0.11 0.16 -0.04 3.06 2.63 3dpyA1 TYR 102 HB3 -0.80 -0.05 0.01 -0.04 2.98 2.10 3dpyA1 TYR 102 HD2 -0.21 0.15 0.02 -0.04 7.15 7.07 3dpyA1 TYR 102 HE2 0.10 0.10 -0.05 -0.04 6.85 6.96 3dpyA1 PHE 103 H -0.09 0.40 -0.06 -0.55 8.34 8.03 3dpyA1 PHE 103 HA -0.22 0.04 0.56 -0.75 4.62 4.25 3dpyA1 PHE 103 HB2 -0.45 0.02 0.06 -0.04 3.15 2.75 3dpyA1 PHE 103 HB3 -0.37 0.03 0.18 -0.04 3.06 2.87 3dpyA1 PHE 103 HD2 -0.12 0.05 -0.08 -0.04 7.28 7.09 3dpyA1 PHE 103 HE2 -0.06 0.01 -0.08 -0.04 7.38 7.21 3dpyA1 PHE 103 HZ -0.08 0.01 -0.24 -0.04 7.32 6.97 3dpyA1 ARG 104 H -0.03 0.66 -0.13 -0.55 8.46 8.41 3dpyA1 ARG 104 HA -0.31 -0.03 0.41 -0.75 4.34 3.66 3dpyA1 ARG 104 HB2 -0.06 0.23 0.23 -0.04 1.90 2.26 3dpyA1 ARG 104 HB3 -0.09 -0.03 0.05 -0.04 1.80 1.70 3dpyA1 ARG 104 HG2 0.01 -0.10 0.05 -0.04 1.67 1.59 3dpyA1 ARG 104 HG3 0.13 0.04 0.09 -0.04 1.67 1.89 3dpyA1 ARG 104 HD2 -0.01 0.07 -0.11 -0.04 3.22 3.12 3dpyA1 ARG 104 HD3 0.03 -0.13 -0.03 -0.04 3.22 3.05 3dpyA1 ALA 105 H -0.18 0.17 -0.71 -0.55 8.40 7.12 3dpyA1 ALA 105 HA -0.12 0.11 0.51 -0.75 4.34 4.08 3dpyA1 ALA 105 HB3 -0.10 0.03 0.11 -0.04 1.41 1.42 3dpyA1 VAL 106 H -0.12 0.47 0.05 -0.55 8.24 8.09 3dpyA1 VAL 106 HA 0.01 0.02 0.37 -0.75 4.13 3.77 3dpyA1 VAL 106 HB 0.12 0.04 0.08 -0.04 2.12 2.32 3dpyA1 VAL 106 HG13 0.36 -0.00 0.05 -0.04 0.97 1.33 3dpyA1 VAL 106 HG23 -0.14 0.07 0.14 -0.04 0.95 0.98 3dpyA1 LEU 107 H -0.63 0.54 -0.29 -0.55 8.37 7.45 3dpyA1 LEU 107 HA -0.90 0.02 0.44 -0.75 4.35 3.15 3dpyA1 LEU 107 HB2 -1.45 -0.01 0.05 -0.04 1.64 0.18 3dpyA1 LEU 107 HB3 -0.65 0.07 0.07 -0.04 1.64 1.09 3dpyA1 LEU 107 HG -0.27 0.05 -0.19 -0.04 1.64 1.18 3dpyA1 LEU 107 HD13 -0.40 -0.02 0.00 -0.04 0.93 0.48 3dpyA1 LEU 107 HD23 -0.18 -0.02 -0.06 -0.04 0.89 0.58 3dpyA1 GLN 108 H -0.26 0.41 -0.23 -0.55 8.47 7.84 3dpyA1 GLN 108 HA -0.10 -0.01 0.39 -0.75 4.36 3.89 3dpyA1 GLN 108 HB2 -0.11 0.02 0.20 -0.04 2.15 2.21 3dpyA1 GLN 108 HB3 -0.11 0.12 0.29 -0.04 2.02 2.28 3dpyA1 GLN 108 HG2 -0.05 0.00 -0.18 -0.04 2.40 2.13 3dpyA1 GLN 108 HG3 -0.05 -0.05 0.02 -0.04 2.39 2.27 3dpyA1 GLN 108 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.85 3dpyA1 GLN 108 HE22 -0.04 0.00 -0.03 -0.04 7.69 7.59 3dpyA1 ARG 109 H -0.08 0.57 -0.13 -0.55 8.46 8.26 3dpyA1 ARG 109 HA -0.01 0.09 0.50 -0.75 4.34 4.16 3dpyA1 ARG 109 HB2 0.01 -0.08 -0.03 -0.04 1.90 1.76 3dpyA1 ARG 109 HB3 0.01 -0.04 0.07 -0.04 1.80 1.79 3dpyA1 ARG 109 HG2 -0.01 -0.03 -0.02 -0.04 1.67 1.57 3dpyA1 ARG 109 HG3 -0.04 0.28 0.08 -0.04 1.67 1.95 3dpyA1 ARG 109 HD2 0.01 0.01 -0.06 -0.04 3.22 3.13 3dpyA1 ARG 109 HD3 0.03 -0.08 -0.11 -0.04 3.22 3.03 3dpyA1 ASP 110 H -0.05 0.32 -0.83 -0.55 8.40 7.29 3dpyA1 ASP 110 HA 0.16 0.01 0.30 -0.75 4.63 4.35 3dpyA1 ASP 110 HB2 0.07 0.05 -0.05 -0.04 2.71 2.74 3dpyA1 ASP 110 HB3 0.07 0.07 0.13 -0.04 2.70 2.92 3dpyA1 GLU 111 H 0.10 0.49 -0.11 -0.55 8.60 8.54 3dpyA1 GLU 111 HA 0.08 0.12 0.60 -0.75 4.29 4.34 3dpyA1 GLU 111 HB2 0.06 0.07 0.01 -0.04 2.09 2.19 3dpyA1 GLU 111 HB3 0.12 -0.07 0.17 -0.04 1.99 2.17 3dpyA1 GLU 111 HG2 0.07 -0.18 -0.25 -0.04 2.34 1.93 3dpyA1 GLU 111 HG3 0.03 0.07 -0.06 -0.04 2.34 2.33 3dpyA1 ARG 112 H 0.06 0.27 0.09 -0.55 8.46 8.33 3dpyA1 ARG 112 HA 0.02 0.12 0.65 -0.75 4.34 4.37 3dpyA1 ARG 112 HB2 -0.01 0.02 0.19 -0.04 1.90 2.05 3dpyA1 ARG 112 HB3 -0.06 -0.03 0.04 -0.04 1.80 1.72 3dpyA1 ARG 112 HG2 -0.01 -0.03 -0.25 -0.04 1.67 1.34 3dpyA1 ARG 112 HG3 0.06 0.26 -0.07 -0.04 1.67 1.89 3dpyA1 ARG 112 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 3dpyA1 ARG 112 HD3 -0.05 -0.04 -0.05 -0.04 3.22 3.04 3dpyA1 SER 113 H 0.09 0.31 -0.09 -0.55 8.46 8.22 3dpyA1 SER 113 HA -0.01 0.30 0.85 -0.75 4.49 4.87 3dpyA1 SER 113 HB2 -0.04 -0.07 0.09 -0.04 3.95 3.88 3dpyA1 SER 113 HB3 -0.01 0.12 -0.12 -0.04 3.93 3.87 3dpyA1 GLU 114 H -0.02 0.24 0.16 -0.55 8.60 8.43 3dpyA1 GLU 114 HA 0.04 0.13 0.44 -0.75 4.29 4.15 3dpyA1 GLU 114 HB2 -0.05 0.11 0.13 -0.04 2.09 2.24 3dpyA1 GLU 114 HB3 -0.03 -0.02 0.13 -0.04 1.99 2.03 3dpyA1 GLU 114 HG2 -0.04 0.05 -0.01 -0.04 2.34 2.29 3dpyA1 GLU 114 HG3 0.01 -0.02 -0.22 -0.04 2.34 2.07 3dpyA1 ARG 115 H -0.02 0.12 -0.10 -0.55 8.46 7.91 3dpyA1 ARG 115 HA 0.11 0.13 0.46 -0.75 4.34 4.29 3dpyA1 ARG 115 HB2 -0.18 0.05 0.02 -0.04 1.90 1.75 3dpyA1 ARG 115 HB3 -0.19 0.03 0.07 -0.04 1.80 1.67 3dpyA1 ARG 115 HG2 -0.21 -0.10 0.01 -0.04 1.67 1.32 3dpyA1 ARG 115 HG3 -0.24 0.04 -0.21 -0.04 1.67 1.22 3dpyA1 ARG 115 HD2 -2.13 0.04 -0.06 -0.04 3.22 1.03 3dpyA1 ARG 115 HD3 -0.69 0.04 0.02 -0.04 3.22 2.54 3dpyA1 ALA 116 H 0.14 0.09 -0.42 -0.55 8.40 7.66 3dpyA1 ALA 116 HA 0.43 0.07 0.47 -0.75 4.34 4.56 3dpyA1 ALA 116 HB3 0.31 0.03 0.09 -0.04 1.41 1.80 3dpyA1 PHE 117 H 0.25 0.39 -0.16 -0.55 8.34 8.26 3dpyA1 PHE 117 HA 0.01 0.03 0.42 -0.75 4.62 4.33 3dpyA1 PHE 117 HB2 -0.03 0.04 0.05 -0.04 3.15 3.17 3dpyA1 PHE 117 HB3 -0.02 0.17 0.17 -0.04 3.06 3.33 3dpyA1 PHE 117 HD2 -0.06 0.02 -0.07 -0.04 7.28 7.14 3dpyA1 PHE 117 HE2 -0.06 0.01 -0.08 -0.04 7.38 7.21 3dpyA1 PHE 117 HZ -0.08 -0.03 -0.09 -0.04 7.32 7.08 3dpyA1 LYS 118 H 0.16 0.44 -0.21 -0.55 8.42 8.25 3dpyA1 LYS 118 HA -0.24 0.03 0.43 -0.75 4.32 3.78 3dpyA1 LYS 118 HB2 0.14 0.10 0.11 -0.04 1.87 2.18 3dpyA1 LYS 118 HB3 0.05 -0.01 0.02 -0.04 1.79 1.82 3dpyA1 LYS 118 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.37 3dpyA1 LYS 118 HG3 0.11 0.08 0.04 -0.04 1.46 1.65 3dpyA1 LYS 118 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.58 3dpyA1 LYS 118 HD3 -0.01 0.10 -0.00 -0.04 1.68 1.72 3dpyA1 LYS 118 HE2 -0.43 0.03 -0.01 -0.04 2.99 2.55 3dpyA1 LYS 118 HE3 -0.17 -0.01 -0.02 -0.04 2.99 2.75 3dpyA1 LEU 119 H 0.14 0.28 -0.48 -0.55 8.37 7.76 3dpyA1 LEU 119 HA 0.01 0.04 0.50 -0.75 4.35 4.13 3dpyA1 LEU 119 HB2 0.18 0.06 0.09 -0.04 1.64 1.93 3dpyA1 LEU 119 HB3 0.15 0.17 0.18 -0.04 1.64 2.10 3dpyA1 LEU 119 HG -0.17 -0.04 -0.18 -0.04 1.64 1.21 3dpyA1 LEU 119 HD13 -0.96 -0.00 0.06 -0.04 0.93 -0.01 3dpyA1 LEU 119 HD23 -0.29 -0.01 -0.19 -0.04 0.89 0.35 3dpyA1 THR 120 H -0.08 0.50 -0.19 -0.55 8.28 7.97 3dpyA1 THR 120 HA -0.28 -0.01 0.39 -0.75 4.39 3.74 3dpyA1 THR 120 HB -0.27 -0.05 -0.01 -0.04 4.32 3.95 3dpyA1 THR 120 HG23 0.23 0.05 -0.01 -0.04 1.22 1.45 3dpyA1 ARG 121 H -0.35 0.35 -0.35 -0.55 8.46 7.56 3dpyA1 ARG 121 HA -0.32 0.02 0.37 -0.75 4.34 3.65 3dpyA1 ARG 121 HB2 -0.51 0.03 0.07 -0.04 1.90 1.45 3dpyA1 ARG 121 HB3 -0.23 0.22 0.08 -0.04 1.80 1.84 3dpyA1 ARG 121 HG2 -0.08 -0.06 -0.20 -0.04 1.67 1.29 3dpyA1 ARG 121 HG3 -0.19 -0.03 -0.00 -0.04 1.67 1.41 3dpyA1 ARG 121 HD2 -0.12 0.08 -0.07 -0.04 3.22 3.08 3dpyA1 ARG 121 HD3 -0.03 -0.05 -0.07 -0.04 3.22 3.02 3dpyA1 ASP 122 H -0.17 0.36 -0.27 -0.55 8.40 7.77 3dpyA1 ASP 122 HA -0.11 0.02 0.43 -0.75 4.63 4.21 3dpyA1 ASP 122 HB2 -0.12 0.16 0.14 -0.04 2.71 2.85 3dpyA1 ASP 122 HB3 -0.07 -0.06 -0.02 -0.04 2.70 2.51 3dpyA1 ALA 123 H -0.38 0.53 -0.09 -0.55 8.40 7.92 3dpyA1 ALA 123 HA -0.70 0.01 0.43 -0.75 4.34 3.32 3dpyA1 ALA 123 HB3 -0.88 0.01 0.06 -0.04 1.41 0.56 3dpyA1 ILE 124 H -0.40 0.71 -0.24 -0.55 8.25 7.76 3dpyA1 ILE 124 HA -0.32 0.09 0.30 -0.75 4.18 3.50 3dpyA1 ILE 124 HB -0.42 0.17 0.11 -0.04 1.89 1.71 3dpyA1 ILE 124 HG12 -1.89 -0.05 -0.07 -0.04 1.49 -0.56 3dpyA1 ILE 124 HG13 -0.88 -0.06 -0.10 -0.04 1.21 0.14 3dpyA1 ILE 124 HG23 -0.15 -0.03 -0.21 -0.04 0.93 0.50 3dpyA1 ILE 124 HD13 -1.31 -0.00 -0.20 -0.04 0.88 -0.67 3dpyA1 GLU 125 H -0.16 0.45 -0.23 -0.55 8.60 8.11 3dpyA1 GLU 125 HA -0.03 0.01 0.27 -0.75 4.29 3.79 3dpyA1 GLU 125 HB2 -0.06 0.14 0.14 -0.04 2.09 2.27 3dpyA1 GLU 125 HB3 -0.08 0.04 0.08 -0.04 1.99 1.98 3dpyA1 GLU 125 HG2 -0.04 -0.00 -0.05 -0.04 2.34 2.21 3dpyA1 GLU 125 HG3 -0.02 -0.00 0.05 -0.04 2.34 2.33 3dpyA1 LEU 126 H -0.13 0.39 -0.41 -0.55 8.37 7.68 3dpyA1 LEU 126 HA 0.04 0.04 0.50 -0.75 4.35 4.17 3dpyA1 LEU 126 HB2 -0.19 0.13 0.11 -0.04 1.64 1.65 3dpyA1 LEU 126 HB3 -0.16 -0.11 -0.00 -0.04 1.64 1.33 3dpyA1 LEU 126 HG -0.13 0.11 -0.00 -0.04 1.64 1.57 3dpyA1 LEU 126 HD13 -0.29 -0.03 -0.07 -0.04 0.93 0.49 3dpyA1 LEU 126 HD23 0.07 -0.03 -0.04 -0.04 0.89 0.85 3dpyA1 ASN 127 H -0.01 0.38 -0.41 -0.55 8.53 7.94 3dpyA1 ASN 127 HA 0.12 0.05 0.51 -0.75 4.76 4.69 3dpyA1 ASN 127 HB2 0.26 0.11 -0.13 -0.04 2.88 3.09 3dpyA1 ASN 127 HB3 0.08 0.02 0.12 -0.04 2.79 2.97 3dpyA1 ASN 127 HD21 0.06 0.01 -0.11 -0.04 7.03 6.96 3dpyA1 ASN 127 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 3dpyA1 ALA 128 H 0.10 0.21 0.06 -0.55 8.40 8.23 3dpyA1 ALA 128 HA 0.24 0.11 0.44 -0.75 4.34 4.37 3dpyA1 ALA 128 HB3 0.18 0.01 0.07 -0.04 1.41 1.63 3dpyA1 ALA 129 H 0.16 0.09 -0.49 -0.55 8.40 7.61 3dpyA1 ALA 129 HA 0.23 0.05 0.61 -0.75 4.34 4.47 3dpyA1 ALA 129 HB3 0.15 0.02 0.07 -0.04 1.41 1.61 3dpyA1 ASN 130 H 0.17 0.52 -0.39 -0.55 8.53 8.28 3dpyA1 ASN 130 HA 0.01 0.10 0.76 -0.75 4.76 4.88 3dpyA1 ASN 130 HB2 -0.02 0.07 0.08 -0.04 2.88 2.97 3dpyA1 ASN 130 HB3 -0.06 0.11 0.18 -0.04 2.79 2.98 3dpyA1 ASN 130 HD21 -0.11 0.03 -0.00 -0.04 7.03 6.90 3dpyA1 ASN 130 HD22 -0.17 0.07 0.01 -0.04 7.74 7.61 3dpyA1 TYR 131 H 0.08 0.32 0.18 -0.55 8.29 8.32 3dpyA1 TYR 131 HA 0.43 0.08 0.27 -0.75 4.56 4.58 3dpyA1 TYR 131 HB2 0.16 0.04 0.03 -0.04 3.06 3.25 3dpyA1 TYR 131 HB3 0.14 0.04 0.07 -0.04 2.98 3.19 3dpyA1 TYR 131 HD2 0.10 0.08 -0.02 -0.04 7.15 7.27 3dpyA1 TYR 131 HE2 0.05 0.05 0.02 -0.04 6.85 6.92 3dpyA1 THR 132 H -0.62 0.11 -0.16 -0.55 8.28 7.05 3dpyA1 THR 132 HA 0.16 0.12 0.42 -0.75 4.39 4.34 3dpyA1 THR 132 HB -0.07 -0.03 0.03 -0.04 4.32 4.20 3dpyA1 THR 132 HG23 0.20 0.03 -0.12 -0.04 1.22 1.29 3dpyA1 VAL 133 H -0.09 0.15 -0.26 -0.55 8.24 7.50 3dpyA1 VAL 133 HA 0.02 0.07 0.40 -0.75 4.13 3.87 3dpyA1 VAL 133 HB -0.39 0.19 0.04 -0.04 2.12 1.92 3dpyA1 VAL 133 HG13 -0.56 -0.01 -0.12 -0.04 0.97 0.24 3dpyA1 VAL 133 HG23 -1.11 -0.01 -0.03 -0.04 0.95 -0.24 3dpyA1 TRP 134 H 0.20 0.33 -0.22 -0.55 7.97 7.73 3dpyA1 TRP 134 HA 0.06 0.04 0.42 -0.75 4.62 4.39 3dpyA1 TRP 134 HB2 0.17 0.07 0.10 -0.04 3.23 3.52 3dpyA1 TRP 134 HB3 0.16 -0.01 -0.04 -0.04 3.23 3.30 3dpyA1 TRP 134 HD1 0.07 -0.01 -0.37 -0.04 7.22 6.87 3dpyA1 TRP 134 HE1 -0.01 0.40 0.07 -0.04 10.20 10.61 3dpyA1 TRP 134 HE3 -0.35 -0.02 -0.02 -0.04 7.59 7.16 3dpyA1 TRP 134 HZ2 -0.12 0.01 -0.06 -0.04 7.44 7.22 3dpyA1 TRP 134 HZ3 -0.87 -0.00 -0.07 -0.04 7.13 6.15 3dpyA1 TRP 134 HH2 -0.26 -0.00 -0.08 -0.04 7.19 6.81 3dpyA1 HIS 135 H 0.47 0.50 -0.23 -0.55 8.41 8.60 3dpyA1 HIS 135 HA 0.31 0.04 0.46 -0.75 4.63 4.69 3dpyA1 HIS 135 HB2 0.29 0.01 0.10 -0.04 3.26 3.63 3dpyA1 HIS 135 HB3 0.28 0.11 0.18 -0.04 3.20 3.73 3dpyA1 HIS 135 HD2 0.20 -0.01 -0.00 -0.04 6.97 7.11 3dpyA1 HIS 135 HE1 0.16 0.03 -0.05 -0.04 7.75 7.85 3dpyA1 PHE 136 H 0.50 0.55 -0.07 -0.55 8.34 8.76 3dpyA1 PHE 136 HA 0.17 0.04 0.43 -0.75 4.62 4.50 3dpyA1 PHE 136 HB2 0.29 0.05 0.10 -0.04 3.15 3.55 3dpyA1 PHE 136 HB3 0.29 0.06 0.09 -0.04 3.06 3.46 3dpyA1 PHE 136 HD2 0.18 -0.00 -0.07 -0.04 7.28 7.34 3dpyA1 PHE 136 HE2 0.06 0.01 -0.10 -0.04 7.38 7.30 3dpyA1 PHE 136 HZ 0.02 0.18 -0.26 -0.04 7.32 7.22 3dpyA1 ARG 137 H 0.24 0.53 -0.24 -0.55 8.46 8.43 3dpyA1 ARG 137 HA 0.09 0.01 0.42 -0.75 4.34 4.10 3dpyA1 ARG 137 HB2 -0.04 0.04 0.07 -0.04 1.90 1.93 3dpyA1 ARG 137 HB3 0.17 0.09 0.09 -0.04 1.80 2.11 3dpyA1 ARG 137 HG2 0.28 -0.02 -0.16 -0.04 1.67 1.72 3dpyA1 ARG 137 HG3 0.03 -0.02 0.02 -0.04 1.67 1.66 3dpyA1 ARG 137 HD2 -0.38 -0.02 -0.13 -0.04 3.22 2.65 3dpyA1 ARG 137 HD3 -0.11 0.01 -0.09 -0.04 3.22 2.99 3dpyA1 ARG 138 H 0.23 0.49 -0.28 -0.55 8.46 8.34 3dpyA1 ARG 138 HA 0.36 0.00 0.54 -0.75 4.34 4.49 3dpyA1 ARG 138 HB2 0.15 0.15 0.17 -0.04 1.90 2.32 3dpyA1 ARG 138 HB3 0.34 -0.03 0.01 -0.04 1.80 2.08 3dpyA1 ARG 138 HG2 0.17 -0.05 0.00 -0.04 1.67 1.75 3dpyA1 ARG 138 HG3 0.43 0.13 0.04 -0.04 1.67 2.23 3dpyA1 ARG 138 HD2 -0.14 0.00 -0.02 -0.04 3.22 3.02 3dpyA1 ARG 138 HD3 -0.28 -0.04 -0.01 -0.04 3.22 2.85 3dpyA1 VAL 139 H -0.04 0.50 -0.11 -0.55 8.24 8.05 3dpyA1 VAL 139 HA -0.04 0.03 0.48 -0.75 4.13 3.85 3dpyA1 VAL 139 HB -0.24 0.17 0.19 -0.04 2.12 2.19 3dpyA1 VAL 139 HG13 -0.08 -0.01 -0.12 -0.04 0.97 0.72 3dpyA1 VAL 139 HG23 -0.06 0.05 0.03 -0.04 0.95 0.93 3dpyA1 LEU 140 H -0.18 0.57 -0.20 -0.55 8.37 8.02 3dpyA1 LEU 140 HA -0.16 0.00 0.35 -0.75 4.35 3.80 3dpyA1 LEU 140 HB2 0.04 0.12 0.14 -0.04 1.64 1.91 3dpyA1 LEU 140 HB3 0.04 -0.08 -0.07 -0.04 1.64 1.49 3dpyA1 LEU 140 HG -0.81 0.15 -0.03 -0.04 1.64 0.91 3dpyA1 LEU 140 HD13 0.07 -0.04 -0.20 -0.04 0.93 0.73 3dpyA1 LEU 140 HD23 -0.14 0.02 -0.07 -0.04 0.89 0.65 3dpyA1 LEU 141 H 0.10 0.53 -0.19 -0.55 8.37 8.26 3dpyA1 LEU 141 HA -0.09 -0.05 0.32 -0.75 4.35 3.77 3dpyA1 LEU 141 HB2 0.31 0.15 0.17 -0.04 1.64 2.22 3dpyA1 LEU 141 HB3 0.22 -0.03 -0.02 -0.04 1.64 1.76 3dpyA1 LEU 141 HG 0.35 0.20 0.04 -0.04 1.64 2.19 3dpyA1 LEU 141 HD13 0.45 -0.03 -0.06 -0.04 0.93 1.24 3dpyA1 LEU 141 HD23 0.21 -0.03 -0.06 -0.04 0.89 0.97 3dpyA1 ARG 142 H -0.06 0.42 -0.28 -0.55 8.46 7.98 3dpyA1 ARG 142 HA -0.25 0.05 0.53 -0.75 4.34 3.92 3dpyA1 ARG 142 HB2 -0.14 0.10 0.16 -0.04 1.90 1.98 3dpyA1 ARG 142 HB3 -0.23 -0.03 0.03 -0.04 1.80 1.53 3dpyA1 ARG 142 HG2 -0.30 0.14 0.07 -0.04 1.67 1.54 3dpyA1 ARG 142 HG3 -0.32 -0.03 0.02 -0.04 1.67 1.30 3dpyA1 ARG 142 HD2 -0.85 -0.03 -0.07 -0.04 3.22 2.23 3dpyA1 ARG 142 HD3 -2.11 -0.02 -0.02 -0.04 3.22 1.04 3dpyA1 SER 143 H -0.10 0.62 0.06 -0.55 8.46 8.49 3dpyA1 SER 143 HA -0.09 0.03 0.38 -0.75 4.49 4.06 3dpyA1 SER 143 HB2 -0.10 -0.00 0.13 -0.04 3.95 3.93 3dpyA1 SER 143 HB3 -0.07 -0.01 -0.00 -0.04 3.93 3.81 3dpyA1 LEU 144 H -0.13 0.67 -0.17 -0.55 8.37 8.19 3dpyA1 LEU 144 HA -0.11 0.11 0.53 -0.75 4.35 4.12 3dpyA1 LEU 144 HB2 -0.24 0.10 -0.05 -0.04 1.64 1.40 3dpyA1 LEU 144 HB3 -0.19 -0.09 0.03 -0.04 1.64 1.35 3dpyA1 LEU 144 HG -0.11 0.01 -0.13 -0.04 1.64 1.37 3dpyA1 LEU 144 HD13 -0.12 -0.03 -0.29 -0.04 0.93 0.45 3dpyA1 LEU 144 HD23 -0.07 0.02 -0.09 -0.04 0.89 0.70 3dpyA1 GLN 145 H -0.13 0.31 -0.75 -0.55 8.47 7.35 3dpyA1 GLN 145 HA -0.12 0.07 0.34 -0.75 4.36 3.90 3dpyA1 GLN 145 HB2 -0.09 0.09 -0.02 -0.04 2.15 2.08 3dpyA1 GLN 145 HB3 -0.08 -0.10 0.16 -0.04 2.02 1.96 3dpyA1 GLN 145 HG2 -0.09 0.18 -0.09 -0.04 2.40 2.35 3dpyA1 GLN 145 HG3 -0.07 -0.07 -0.04 -0.04 2.39 2.17 3dpyA1 GLN 145 HE21 -0.07 -0.04 0.02 -0.04 6.97 6.84 3dpyA1 GLN 145 HE22 -0.06 -0.04 0.02 -0.04 7.69 7.56 3dpyA1 LYS 146 H -0.14 0.54 0.04 -0.55 8.42 8.31 3dpyA1 LYS 146 HA -0.15 0.12 0.60 -0.75 4.32 4.14 3dpyA1 LYS 146 HB2 -0.15 -0.04 -0.02 -0.04 1.87 1.62 3dpyA1 LYS 146 HB3 -0.25 -0.06 -0.00 -0.04 1.79 1.43 3dpyA1 LYS 146 HG2 -0.32 0.08 -0.17 -0.04 1.46 1.00 3dpyA1 LYS 146 HG3 -0.81 -0.06 -0.12 -0.04 1.46 0.42 3dpyA1 LYS 146 HD2 -0.31 0.19 -0.21 -0.04 1.69 1.33 3dpyA1 LYS 146 HD3 -0.64 -0.06 -0.11 -0.04 1.68 0.83 3dpyA1 LYS 146 HE2 -0.84 -0.04 -0.05 -0.04 2.99 2.02 3dpyA1 LYS 146 HE3 -0.28 -0.04 0.02 -0.04 2.99 2.65 3dpyA1 ASP 147 H -0.06 0.14 0.17 -0.55 8.40 8.09 3dpyA1 ASP 147 HA -0.01 0.10 0.52 -0.75 4.63 4.48 3dpyA1 ASP 147 HB2 -0.02 0.14 0.17 -0.04 2.71 2.96 3dpyA1 ASP 147 HB3 -0.01 -0.02 0.20 -0.04 2.70 2.83 3dpyA1 LEU 148 H 0.03 0.23 0.24 -0.55 8.37 8.33 3dpyA1 LEU 148 HA 0.11 0.10 0.35 -0.75 4.35 4.16 3dpyA1 LEU 148 HB2 0.09 0.02 0.08 -0.04 1.64 1.80 3dpyA1 LEU 148 HB3 0.15 -0.01 0.06 -0.04 1.64 1.80 3dpyA1 LEU 148 HG 0.07 0.16 0.09 -0.04 1.64 1.91 3dpyA1 LEU 148 HD13 0.21 0.02 -0.03 -0.04 0.93 1.08 3dpyA1 LEU 148 HD23 0.25 -0.01 -0.09 -0.04 0.89 0.99 3dpyA1 GLN 149 H 0.03 0.13 -0.06 -0.55 8.47 8.02 3dpyA1 GLN 149 HA 0.02 0.13 0.65 -0.75 4.36 4.41 3dpyA1 GLN 149 HB2 0.02 -0.00 0.05 -0.04 2.15 2.17 3dpyA1 GLN 149 HB3 0.01 0.05 -0.02 -0.04 2.02 2.02 3dpyA1 GLN 149 HG2 0.02 -0.02 0.01 -0.04 2.40 2.37 3dpyA1 GLN 149 HG3 0.01 0.06 0.01 -0.04 2.39 2.43 3dpyA1 GLN 149 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 3dpyA1 GLN 149 HE22 0.01 0.06 -0.03 -0.04 7.69 7.69 3dpyA1 GLU 150 H 0.04 0.14 -0.32 -0.55 8.60 7.91 3dpyA1 GLU 150 HA 0.05 0.09 0.50 -0.75 4.29 4.18 3dpyA1 GLU 150 HB2 0.03 -0.05 0.09 -0.04 2.09 2.12 3dpyA1 GLU 150 HB3 0.06 0.15 0.04 -0.04 1.99 2.20 3dpyA1 GLU 150 HG2 0.06 -0.02 -0.02 -0.04 2.34 2.32 3dpyA1 GLU 150 HG3 0.03 0.00 0.03 -0.04 2.34 2.36 3dpyA1 GLU 151 H 0.10 0.30 -0.23 -0.55 8.60 8.23 3dpyA1 GLU 151 HA 0.23 0.04 0.35 -0.75 4.29 4.16 3dpyA1 GLU 151 HB2 0.21 0.06 0.03 -0.04 2.09 2.34 3dpyA1 GLU 151 HB3 0.17 0.11 0.10 -0.04 1.99 2.33 3dpyA1 GLU 151 HG2 0.34 0.05 -0.06 -0.04 2.34 2.62 3dpyA1 GLU 151 HG3 0.34 -0.05 -0.16 -0.04 2.34 2.43 3dpyA1 MET 152 H 0.06 0.46 -0.26 -0.55 8.47 8.19 3dpyA1 MET 152 HA -0.03 0.00 0.47 -0.75 4.52 4.21 3dpyA1 MET 152 HB2 -0.00 0.08 0.18 -0.04 2.15 2.36 3dpyA1 MET 152 HB3 -0.07 -0.04 -0.03 -0.04 2.03 1.85 3dpyA1 MET 152 HG2 0.00 0.06 0.03 -0.04 2.63 2.69 3dpyA1 MET 152 HG3 -0.01 -0.02 -0.02 -0.04 2.56 2.47 3dpyA1 MET 152 HE3 -0.16 -0.02 -0.03 -0.04 2.10 1.84 3dpyA1 ASN 153 H 0.03 0.47 -0.29 -0.55 8.53 8.19 3dpyA1 ASN 153 HA -0.03 0.01 0.47 -0.75 4.76 4.46 3dpyA1 ASN 153 HB2 0.06 0.17 0.15 -0.04 2.88 3.21 3dpyA1 ASN 153 HB3 0.03 -0.04 0.03 -0.04 2.79 2.77 3dpyA1 ASN 153 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 3dpyA1 ASN 153 HD22 0.03 -0.01 0.00 -0.04 7.74 7.72 3dpyA1 TYR 154 H 0.17 0.39 -0.31 -0.55 8.29 8.00 3dpyA1 TYR 154 HA -0.01 0.04 0.47 -0.75 4.56 4.31 3dpyA1 TYR 154 HB2 0.03 0.01 0.05 -0.04 3.06 3.11 3dpyA1 TYR 154 HB3 0.06 0.14 0.19 -0.04 2.98 3.32 3dpyA1 TYR 154 HD2 0.04 0.03 -0.03 -0.04 7.15 7.14 3dpyA1 TYR 154 HE2 -0.08 -0.00 -0.07 -0.04 6.85 6.66 3dpyA1 ILE 155 H 0.03 0.63 -0.01 -0.55 8.25 8.35 3dpyA1 ILE 155 HA -0.36 -0.01 0.34 -0.75 4.18 3.40 3dpyA1 ILE 155 HB 0.10 0.06 0.05 -0.04 1.89 2.07 3dpyA1 ILE 155 HG12 -0.18 -0.03 -0.02 -0.04 1.49 1.22 3dpyA1 ILE 155 HG13 -0.36 -0.05 0.02 -0.04 1.21 0.78 3dpyA1 ILE 155 HG23 -0.22 0.02 -0.04 -0.04 0.93 0.65 3dpyA1 ILE 155 HD13 -0.24 -0.01 0.01 -0.04 0.88 0.60 3dpyA1 ILE 156 H -0.21 0.54 -0.30 -0.55 8.25 7.72 3dpyA1 ILE 156 HA -0.53 -0.01 0.41 -0.75 4.18 3.30 3dpyA1 ILE 156 HB -0.13 0.14 0.12 -0.04 1.89 1.98 3dpyA1 ILE 156 HG12 -0.85 -0.09 0.01 -0.04 1.49 0.51 3dpyA1 ILE 156 HG13 -0.37 0.24 0.09 -0.04 1.21 1.12 3dpyA1 ILE 156 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.81 3dpyA1 ILE 156 HD13 -0.14 -0.04 -0.09 -0.04 0.88 0.58 3dpyA1 ALA 157 H -0.13 0.40 -0.29 -0.55 8.40 7.84 3dpyA1 ALA 157 HA -0.04 0.02 0.37 -0.75 4.34 3.94 3dpyA1 ALA 157 HB3 -0.06 0.04 0.12 -0.04 1.41 1.47 3dpyA1 ILE 158 H -0.31 0.48 -0.07 -0.55 8.25 7.81 3dpyA1 ILE 158 HA -0.13 0.02 0.32 -0.75 4.18 3.63 3dpyA1 ILE 158 HB -0.30 0.04 0.06 -0.04 1.89 1.65 3dpyA1 ILE 158 HG12 -0.78 0.28 0.06 -0.04 1.49 1.02 3dpyA1 ILE 158 HG13 -0.80 -0.05 -0.07 -0.04 1.21 0.25 3dpyA1 ILE 158 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.77 3dpyA1 ILE 158 HD13 -0.11 -0.01 -0.06 -0.04 0.88 0.66 3dpyA1 ILE 159 H -0.25 0.63 -0.23 -0.55 8.25 7.85 3dpyA1 ILE 159 HA -0.31 0.02 0.33 -0.75 4.18 3.47 3dpyA1 ILE 159 HB -0.15 0.15 0.09 -0.04 1.89 1.93 3dpyA1 ILE 159 HG12 -1.11 -0.11 -0.16 -0.04 1.49 0.07 3dpyA1 ILE 159 HG13 -0.52 -0.01 -0.04 -0.04 1.21 0.59 3dpyA1 ILE 159 HG23 -0.59 -0.02 -0.17 -0.04 0.93 0.11 3dpyA1 ILE 159 HD13 -0.83 0.02 -0.14 -0.04 0.88 -0.12 3dpyA1 GLU 160 H -0.04 0.50 -0.21 -0.55 8.60 8.31 3dpyA1 GLU 160 HA -0.03 -0.03 0.37 -0.75 4.29 3.84 3dpyA1 GLU 160 HB2 -0.01 0.21 0.17 -0.04 2.09 2.42 3dpyA1 GLU 160 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.90 3dpyA1 GLU 160 HG2 0.12 0.20 0.10 -0.04 2.34 2.72 3dpyA1 GLU 160 HG3 0.04 -0.07 -0.01 -0.04 2.34 2.27 3dpyA1 GLU 161 H -0.05 0.27 -0.34 -0.55 8.60 7.93 3dpyA1 GLU 161 HA -0.01 0.14 0.65 -0.75 4.29 4.31 3dpyA1 GLU 161 HB2 -0.01 -0.05 0.02 -0.04 2.09 2.02 3dpyA1 GLU 161 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 3dpyA1 GLU 161 HG2 -0.05 0.24 0.08 -0.04 2.34 2.57 3dpyA1 GLU 161 HG3 -0.04 0.09 0.07 -0.04 2.34 2.42 3dpyA1 GLN 162 H -0.05 0.51 -0.11 -0.55 8.47 8.27 3dpyA1 GLN 162 HA 0.01 0.16 0.83 -0.75 4.36 4.60 3dpyA1 GLN 162 HB2 -0.02 0.07 0.14 -0.04 2.15 2.30 3dpyA1 GLN 162 HB3 0.01 -0.17 0.13 -0.04 2.02 1.95 3dpyA1 GLN 162 HG2 0.02 0.03 0.03 -0.04 2.40 2.44 3dpyA1 GLN 162 HG3 0.01 0.03 -0.38 -0.04 2.39 2.01 3dpyA1 GLN 162 HE21 0.04 0.02 -0.00 -0.04 6.97 6.99 3dpyA1 GLN 162 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 3dpyA1 PRO 163 HA 0.06 0.07 0.33 -0.51 4.44 4.40 3dpyA1 PRO 163 HB2 0.19 -0.13 0.00 -0.04 2.28 2.31 3dpyA1 PRO 163 HB3 0.09 0.16 0.08 -0.04 2.02 2.30 3dpyA1 PRO 163 HG2 0.07 -0.08 -0.00 -0.04 2.03 1.98 3dpyA1 PRO 163 HG3 0.04 0.13 0.02 -0.04 2.03 2.18 3dpyA1 PRO 163 HD2 0.03 0.03 0.01 -0.04 3.68 3.72 3dpyA1 PRO 163 HD3 0.01 0.31 -0.46 -0.04 3.65 3.48 3dpyA1 LYS 164 H 0.06 0.17 -0.33 -0.55 8.42 7.76 3dpyA1 LYS 164 HA 0.14 0.10 0.69 -0.75 4.32 4.49 3dpyA1 LYS 164 HB2 0.06 0.05 0.05 -0.04 1.87 1.98 3dpyA1 LYS 164 HB3 0.08 -0.01 0.19 -0.04 1.79 2.00 3dpyA1 LYS 164 HG2 0.13 -0.08 -0.01 -0.04 1.46 1.46 3dpyA1 LYS 164 HG3 0.09 0.03 -0.07 -0.04 1.46 1.47 3dpyA1 LYS 164 HD2 0.06 0.04 0.02 -0.04 1.69 1.76 3dpyA1 LYS 164 HD3 0.07 -0.03 0.03 -0.04 1.68 1.71 3dpyA1 LYS 164 HE2 0.06 0.04 -0.01 -0.04 2.99 3.04 3dpyA1 LYS 164 HE3 0.05 0.04 0.00 -0.04 2.99 3.04 3dpyA1 ASN 165 H -0.02 0.34 -0.43 -0.55 8.53 7.88 3dpyA1 ASN 165 HA -0.04 0.11 0.67 -0.75 4.76 4.75 3dpyA1 ASN 165 HB2 0.02 0.04 -0.04 -0.04 2.88 2.85 3dpyA1 ASN 165 HB3 -0.06 0.26 0.09 -0.04 2.79 3.04 3dpyA1 ASN 165 HD21 0.17 0.20 -0.72 -0.04 7.03 6.64 3dpyA1 ASN 165 HD22 0.10 0.03 -0.18 -0.04 7.74 7.65 3dpyA1 TYR 166 H 0.13 0.18 0.16 -0.55 8.29 8.21 3dpyA1 TYR 166 HA -0.08 0.13 0.44 -0.75 4.56 4.29 3dpyA1 TYR 166 HB2 0.02 -0.01 0.18 -0.04 3.06 3.21 3dpyA1 TYR 166 HB3 0.01 0.04 -0.03 -0.04 2.98 2.96 3dpyA1 TYR 166 HD2 0.11 -0.01 0.05 -0.04 7.15 7.26 3dpyA1 TYR 166 HE2 0.09 0.02 -0.00 -0.04 6.85 6.92 3dpyA1 GLN 167 H 0.05 0.13 -0.01 -0.55 8.47 8.09 3dpyA1 GLN 167 HA -0.10 0.07 0.26 -0.75 4.36 3.84 3dpyA1 GLN 167 HB2 -0.21 0.19 0.06 -0.04 2.15 2.15 3dpyA1 GLN 167 HB3 -0.86 0.02 -0.03 -0.04 2.02 1.11 3dpyA1 GLN 167 HG2 0.32 0.01 -0.21 -0.04 2.40 2.48 3dpyA1 GLN 167 HG3 0.12 0.00 -0.02 -0.04 2.39 2.45 3dpyA1 GLN 167 HE21 0.14 0.02 0.07 -0.04 6.97 7.15 3dpyA1 GLN 167 HE22 0.10 0.04 0.00 -0.04 7.69 7.78 3dpyA1 VAL 168 H -0.27 0.13 -0.41 -0.55 8.24 7.13 3dpyA1 VAL 168 HA -0.91 0.09 0.32 -0.75 4.13 2.88 3dpyA1 VAL 168 HB -0.49 0.02 -0.07 -0.04 2.12 1.55 3dpyA1 VAL 168 HG13 -0.15 0.01 -0.08 -0.04 0.97 0.71 3dpyA1 VAL 168 HG23 -0.40 0.04 -0.05 -0.04 0.95 0.50 3dpyA1 TRP 169 H -0.06 0.29 -0.22 -0.55 7.97 7.43 3dpyA1 TRP 169 HA -0.26 0.07 0.45 -0.75 4.62 4.12 3dpyA1 TRP 169 HB2 -0.12 0.12 0.13 -0.04 3.23 3.32 3dpyA1 TRP 169 HB3 -0.10 -0.01 -0.01 -0.04 3.23 3.06 3dpyA1 TRP 169 HD1 -0.42 0.38 0.07 -0.04 7.22 7.21 3dpyA1 TRP 169 HE1 -0.12 0.63 0.16 -0.04 10.20 10.84 3dpyA1 TRP 169 HE3 -0.50 -0.04 -0.01 -0.04 7.59 7.00 3dpyA1 TRP 169 HZ2 -0.07 0.04 -0.03 -0.04 7.44 7.34 3dpyA1 TRP 169 HZ3 0.07 -0.02 -0.04 -0.04 7.13 7.10 3dpyA1 TRP 169 HH2 -0.12 0.00 -0.03 -0.04 7.19 7.00 3dpyA1 HIS 170 H 0.08 0.37 -0.15 -0.55 8.41 8.17 3dpyA1 HIS 170 HA -0.11 0.05 0.38 -0.75 4.63 4.20 3dpyA1 HIS 170 HB2 -0.02 0.02 0.06 -0.04 3.26 3.29 3dpyA1 HIS 170 HB3 -0.11 0.06 0.06 -0.04 3.20 3.17 3dpyA1 HIS 170 HD2 -0.03 0.01 -0.13 -0.04 6.97 6.78 3dpyA1 HIS 170 HE1 -0.10 0.03 -0.03 -0.04 7.75 7.61 3dpyA1 HIS 171 H -0.23 0.42 -0.32 -0.55 8.41 7.74 3dpyA1 HIS 171 HA -0.35 0.03 0.41 -0.75 4.63 3.97 3dpyA1 HIS 171 HB2 -0.72 0.09 0.10 -0.04 3.26 2.69 3dpyA1 HIS 171 HB3 -0.55 0.11 0.11 -0.04 3.20 2.83 3dpyA1 HIS 171 HD2 -0.02 -0.01 -0.17 -0.04 6.97 6.72 3dpyA1 HIS 171 HE1 0.31 0.01 -0.11 -0.04 7.75 7.91 3dpyA1 ARG 172 H -0.26 0.47 -0.15 -0.55 8.46 7.96 3dpyA1 ARG 172 HA -0.22 -0.01 0.41 -0.75 4.34 3.76 3dpyA1 ARG 172 HB2 -0.38 0.07 0.09 -0.04 1.90 1.64 3dpyA1 ARG 172 HB3 -0.32 0.12 0.10 -0.04 1.80 1.65 3dpyA1 ARG 172 HG2 -0.07 -0.03 -0.18 -0.04 1.67 1.35 3dpyA1 ARG 172 HG3 -0.25 -0.04 0.01 -0.04 1.67 1.35 3dpyA1 ARG 172 HD2 -0.63 0.04 -0.09 -0.04 3.22 2.50 3dpyA1 ARG 172 HD3 -0.29 0.00 -0.07 -0.04 3.22 2.83 3dpyA1 ARG 173 H -0.22 0.54 -0.18 -0.55 8.46 8.04 3dpyA1 ARG 173 HA -0.02 -0.02 0.39 -0.75 4.34 3.93 3dpyA1 ARG 173 HB2 -0.26 0.10 0.15 -0.04 1.90 1.84 3dpyA1 ARG 173 HB3 -0.52 0.08 0.05 -0.04 1.80 1.37 3dpyA1 ARG 173 HG2 -1.94 -0.03 0.00 -0.04 1.67 -0.34 3dpyA1 ARG 173 HG3 -0.87 -0.03 -0.00 -0.04 1.67 0.73 3dpyA1 ARG 173 HD2 -0.48 0.01 -0.03 -0.04 3.22 2.68 3dpyA1 ARG 173 HD3 -0.98 0.01 -0.08 -0.04 3.22 2.12 3dpyA1 VAL 174 H -0.56 0.60 -0.14 -0.55 8.24 7.59 3dpyA1 VAL 174 HA -0.53 0.00 0.33 -0.75 4.13 3.18 3dpyA1 VAL 174 HB -0.78 0.14 0.18 -0.04 2.12 1.62 3dpyA1 VAL 174 HG13 -1.51 -0.02 -0.12 -0.04 0.97 -0.72 3dpyA1 VAL 174 HG23 -0.65 0.02 0.03 -0.04 0.95 0.30 3dpyA1 LEU 175 H -0.48 0.47 -0.26 -0.55 8.37 7.55 3dpyA1 LEU 175 HA -0.29 0.02 0.41 -0.75 4.35 3.73 3dpyA1 LEU 175 HB2 -0.17 0.11 0.18 -0.04 1.64 1.73 3dpyA1 LEU 175 HB3 -0.06 -0.06 -0.01 -0.04 1.64 1.47 3dpyA1 LEU 175 HG -0.54 0.21 0.00 -0.04 1.64 1.27 3dpyA1 LEU 175 HD13 -0.00 -0.03 -0.18 -0.04 0.93 0.68 3dpyA1 LEU 175 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 3dpyA1 VAL 176 H -0.04 0.67 0.05 -0.55 8.24 8.37 3dpyA1 VAL 176 HA 0.07 -0.03 0.41 -0.75 4.13 3.82 3dpyA1 VAL 176 HB 0.35 0.13 0.13 -0.04 2.12 2.70 3dpyA1 VAL 176 HG13 0.15 0.00 -0.25 -0.04 0.97 0.84 3dpyA1 VAL 176 HG23 0.11 0.03 0.04 -0.04 0.95 1.09 3dpyA1 GLU 177 H 0.07 0.66 -0.29 -0.55 8.60 8.50 3dpyA1 GLU 177 HA 0.34 -0.01 0.40 -0.75 4.29 4.27 3dpyA1 GLU 177 HB2 -0.10 0.13 0.15 -0.04 2.09 2.23 3dpyA1 GLU 177 HB3 0.16 -0.04 -0.02 -0.04 1.99 2.05 3dpyA1 GLU 177 HG2 0.48 -0.04 -0.02 -0.04 2.34 2.73 3dpyA1 GLU 177 HG3 0.28 0.12 -0.04 -0.04 2.34 2.65 3dpyA1 TRP 178 H 0.07 0.52 -0.06 -0.55 7.97 7.96 3dpyA1 TRP 178 HA 0.04 0.03 0.45 -0.75 4.62 4.40 3dpyA1 TRP 178 HB2 0.00 0.07 0.23 -0.04 3.23 3.48 3dpyA1 TRP 178 HB3 0.01 -0.07 0.01 -0.04 3.23 3.14 3dpyA1 TRP 178 HD1 0.03 -0.00 -0.08 -0.04 7.22 7.13 3dpyA1 TRP 178 HE1 0.01 -0.04 -0.02 -0.04 10.20 10.10 3dpyA1 TRP 178 HE3 -0.03 -0.03 -0.03 -0.04 7.59 7.46 3dpyA1 TRP 178 HZ2 -0.02 -0.02 -0.04 -0.04 7.44 7.32 3dpyA1 TRP 178 HZ3 -0.02 -0.05 -0.04 -0.04 7.13 6.97 3dpyA1 TRP 178 HH2 -0.01 0.02 0.02 -0.04 7.19 7.17 3dpyA1 LEU 179 H 0.21 0.55 -0.06 -0.55 8.37 8.52 3dpyA1 LEU 179 HA 0.12 0.07 0.45 -0.75 4.35 4.24 3dpyA1 LEU 179 HB2 0.09 0.05 0.07 -0.04 1.64 1.81 3dpyA1 LEU 179 HB3 0.06 -0.06 0.01 -0.04 1.64 1.60 3dpyA1 LEU 179 HG 0.16 0.06 -0.03 -0.04 1.64 1.79 3dpyA1 LEU 179 HD13 0.05 -0.05 -0.18 -0.04 0.93 0.72 3dpyA1 LEU 179 HD23 0.07 -0.02 -0.02 -0.04 0.89 0.88 3dpyA1 LYS 180 H 0.20 0.30 -0.44 -0.55 8.42 7.92 3dpyA1 LYS 180 HA 0.29 0.05 0.28 -0.75 4.32 4.19 3dpyA1 LYS 180 HB2 0.11 0.12 0.12 -0.04 1.87 2.18 3dpyA1 LYS 180 HB3 0.17 -0.08 0.21 -0.04 1.79 2.05 3dpyA1 LYS 180 HG2 0.15 0.00 0.03 -0.04 1.46 1.61 3dpyA1 LYS 180 HG3 0.15 0.13 -0.29 -0.04 1.46 1.41 3dpyA1 LYS 180 HD2 0.08 -0.01 -0.05 -0.04 1.69 1.66 3dpyA1 LYS 180 HD3 0.08 -0.06 0.01 -0.04 1.68 1.67 3dpyA1 LYS 180 HE2 0.09 0.09 0.00 -0.04 2.99 3.13 3dpyA1 LYS 180 HE3 0.06 -0.07 0.01 -0.04 2.99 2.94 3dpyA1 ASP 181 H 0.04 0.23 -0.15 -0.55 8.40 7.97 3dpyA1 ASP 181 HA -0.10 0.25 0.96 -0.75 4.63 5.00 3dpyA1 ASP 181 HB2 -0.00 0.22 -0.20 -0.04 2.71 2.69 3dpyA1 ASP 181 HB3 -0.01 -0.06 0.03 -0.04 2.70 2.62 3dpyA1 PRO 182 HA -0.36 0.12 0.65 -0.51 4.44 4.34 3dpyA1 PRO 182 HB2 -0.52 -0.04 0.05 -0.04 2.28 1.72 3dpyA1 PRO 182 HB3 -1.74 0.09 0.01 -0.04 2.02 0.33 3dpyA1 PRO 182 HG2 -0.31 0.02 -0.07 -0.04 2.03 1.63 3dpyA1 PRO 182 HG3 -0.75 0.14 -0.00 -0.04 2.03 1.37 3dpyA1 PRO 182 HD2 -0.21 0.08 0.19 -0.04 3.68 3.71 3dpyA1 PRO 182 HD3 -0.36 0.36 -0.00 -0.04 3.65 3.61 3dpyA1 SER 183 H -0.15 0.18 -0.24 -0.55 8.46 7.71 3dpyA1 SER 183 HA -0.10 0.09 0.20 -0.75 4.49 3.92 3dpyA1 SER 183 HB2 -0.05 0.03 0.05 -0.04 3.95 3.94 3dpyA1 SER 183 HB3 -0.07 0.07 0.08 -0.04 3.93 3.97 3dpyA1 GLN 184 H -0.07 0.13 -0.41 -0.55 8.47 7.57 3dpyA1 GLN 184 HA -0.02 0.20 0.69 -0.75 4.36 4.47 3dpyA1 GLN 184 HB2 -0.04 0.04 -0.05 -0.04 2.15 2.05 3dpyA1 GLN 184 HB3 -0.02 0.00 0.05 -0.04 2.02 2.01 3dpyA1 GLN 184 HG2 -0.02 0.04 -0.09 -0.04 2.40 2.29 3dpyA1 GLN 184 HG3 -0.04 -0.04 -0.10 -0.04 2.39 2.17 3dpyA1 GLN 184 HE21 -0.02 -0.00 -0.04 -0.04 6.97 6.86 3dpyA1 GLN 184 HE22 -0.02 0.00 -0.05 -0.04 7.69 7.57 3dpyA1 GLU 185 H -0.06 0.55 -0.21 -0.55 8.60 8.34 3dpyA1 GLU 185 HA 0.14 0.05 0.14 -0.75 4.29 3.87 3dpyA1 GLU 185 HB2 -0.09 0.14 0.17 -0.04 2.09 2.27 3dpyA1 GLU 185 HB3 0.07 -0.01 -0.04 -0.04 1.99 1.97 3dpyA1 GLU 185 HG2 -0.07 -0.05 0.08 -0.04 2.34 2.26 3dpyA1 GLU 185 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 3dpyA1 LEU 186 H -0.07 0.26 -0.00 -0.55 8.37 8.01 3dpyA1 LEU 186 HA -0.11 0.05 0.32 -0.75 4.35 3.85 3dpyA1 LEU 186 HB2 -0.11 0.03 0.03 -0.04 1.64 1.55 3dpyA1 LEU 186 HB3 -0.20 0.02 -0.01 -0.04 1.64 1.41 3dpyA1 LEU 186 HG -0.13 0.01 0.04 -0.04 1.64 1.52 3dpyA1 LEU 186 HD13 -0.13 0.02 -0.02 -0.04 0.93 0.77 3dpyA1 LEU 186 HD23 -0.16 -0.00 -0.01 -0.04 0.89 0.67 3dpyA1 GLU 187 H -0.02 0.14 -0.43 -0.55 8.60 7.74 3dpyA1 GLU 187 HA -0.06 0.09 0.40 -0.75 4.29 3.96 3dpyA1 GLU 187 HB2 -0.02 0.00 0.01 -0.04 2.09 2.04 3dpyA1 GLU 187 HB3 0.01 0.07 0.03 -0.04 1.99 2.05 3dpyA1 GLU 187 HG2 0.03 0.03 -0.35 -0.04 2.34 2.00 3dpyA1 GLU 187 HG3 -0.00 -0.01 -0.02 -0.04 2.34 2.27 3dpyA1 PHE 188 H 0.15 0.46 -0.06 -0.55 8.34 8.34 3dpyA1 PHE 188 HA -0.02 0.06 0.53 -0.75 4.62 4.42 3dpyA1 PHE 188 HB2 -0.02 0.01 0.09 -0.04 3.15 3.19 3dpyA1 PHE 188 HB3 0.01 0.08 0.16 -0.04 3.06 3.26 3dpyA1 PHE 188 HD2 0.03 0.01 -0.05 -0.04 7.28 7.22 3dpyA1 PHE 188 HE2 -0.28 0.05 -0.04 -0.04 7.38 7.07 3dpyA1 PHE 188 HZ -0.45 -0.00 -0.06 -0.04 7.32 6.76 3dpyA1 ILE 189 H 0.11 0.68 -0.02 -0.55 8.25 8.47 3dpyA1 ILE 189 HA -0.20 -0.01 0.41 -0.75 4.18 3.63 3dpyA1 ILE 189 HB -0.10 0.09 0.07 -0.04 1.89 1.90 3dpyA1 ILE 189 HG12 0.38 -0.03 0.01 -0.04 1.49 1.81 3dpyA1 ILE 189 HG13 0.43 0.04 0.04 -0.04 1.21 1.67 3dpyA1 ILE 189 HG23 -0.28 -0.02 -0.13 -0.04 0.93 0.45 3dpyA1 ILE 189 HD13 0.16 -0.03 -0.20 -0.04 0.88 0.78 3dpyA1 ALA 190 H -0.16 0.48 -0.30 -0.55 8.40 7.88 3dpyA1 ALA 190 HA -0.07 -0.01 0.32 -0.75 4.34 3.82 3dpyA1 ALA 190 HB3 -0.09 0.05 0.07 -0.04 1.41 1.40 3dpyA1 ASP 191 H -0.16 0.38 -0.41 -0.55 8.40 7.66 3dpyA1 ASP 191 HA -0.06 0.06 0.45 -0.75 4.63 4.32 3dpyA1 ASP 191 HB2 -0.06 0.03 0.11 -0.04 2.71 2.76 3dpyA1 ASP 191 HB3 -0.19 0.13 0.15 -0.04 2.70 2.75 3dpyA1 ILE 192 H -0.34 0.41 -0.04 -0.55 8.25 7.73 3dpyA1 ILE 192 HA -0.12 0.08 0.55 -0.75 4.18 3.93 3dpyA1 ILE 192 HB -0.14 0.08 0.15 -0.04 1.89 1.94 3dpyA1 ILE 192 HG12 -0.84 0.17 0.06 -0.04 1.49 0.84 3dpyA1 ILE 192 HG13 -0.27 -0.07 -0.03 -0.04 1.21 0.80 3dpyA1 ILE 192 HG23 0.10 -0.01 -0.05 -0.04 0.93 0.94 3dpyA1 ILE 192 HD13 -0.19 0.01 -0.09 -0.04 0.88 0.58 3dpyA1 LEU 193 H -0.18 0.65 -0.17 -0.55 8.37 8.12 3dpyA1 LEU 193 HA -0.11 0.22 0.23 -0.75 4.35 3.93 3dpyA1 LEU 193 HB2 -0.13 0.11 0.03 -0.04 1.64 1.60 3dpyA1 LEU 193 HB3 -0.14 -0.06 0.01 -0.04 1.64 1.41 3dpyA1 LEU 193 HG -0.46 0.15 -0.05 -0.04 1.64 1.24 3dpyA1 LEU 193 HD13 -1.16 -0.03 -0.16 -0.04 0.93 -0.45 3dpyA1 LEU 193 HD23 -0.62 0.01 -0.12 -0.04 0.89 0.12 3dpyA1 ASN 194 H -0.06 0.23 -0.73 -0.55 8.53 7.42 3dpyA1 ASN 194 HA -0.01 0.05 0.60 -0.75 4.76 4.64 3dpyA1 ASN 194 HB2 -0.02 0.11 0.14 -0.04 2.88 3.08 3dpyA1 ASN 194 HB3 -0.03 0.13 0.08 -0.04 2.79 2.93 3dpyA1 ASN 194 HD21 0.00 -0.05 0.03 -0.04 7.03 6.98 3dpyA1 ASN 194 HD22 0.00 0.01 0.05 -0.04 7.74 7.76 3dpyA1 GLN 195 H -0.03 0.37 -0.23 -0.55 8.47 8.03 3dpyA1 GLN 195 HA 0.00 0.13 0.80 -0.75 4.36 4.54 3dpyA1 GLN 195 HB2 -0.01 0.05 0.14 -0.04 2.15 2.29 3dpyA1 GLN 195 HB3 -0.00 -0.06 0.09 -0.04 2.02 2.01 3dpyA1 GLN 195 HG2 -0.01 -0.04 -0.00 -0.04 2.40 2.30 3dpyA1 GLN 195 HG3 -0.02 0.04 -0.05 -0.04 2.39 2.31 3dpyA1 GLN 195 HE21 -0.05 -0.09 -0.08 -0.04 6.97 6.71 3dpyA1 GLN 195 HE22 -0.06 0.30 -0.07 -0.04 7.69 7.82 3dpyA1 ASP 196 H -0.01 0.64 0.09 -0.55 8.40 8.58 3dpyA1 ASP 196 HA 0.04 0.12 0.54 -0.75 4.63 4.57 3dpyA1 ASP 196 HB2 0.04 0.14 0.02 -0.04 2.71 2.87 3dpyA1 ASP 196 HB3 0.04 0.01 0.15 -0.04 2.70 2.85 3dpyA1 ALA 197 H 0.06 0.20 0.01 -0.55 8.40 8.13 3dpyA1 ALA 197 HA 0.06 0.21 0.37 -0.75 4.34 4.22 3dpyA1 ALA 197 HB3 0.10 0.02 0.10 -0.04 1.41 1.59 3dpyA1 LYS 198 H 0.13 0.03 -0.55 -0.55 8.42 7.48 3dpyA1 LYS 198 HA 0.41 0.20 0.87 -0.75 4.32 5.05 3dpyA1 LYS 198 HB2 0.12 0.03 -0.04 -0.04 1.87 1.94 3dpyA1 LYS 198 HB3 0.13 -0.02 0.10 -0.04 1.79 1.96 3dpyA1 LYS 198 HG2 0.13 -0.08 -0.10 -0.04 1.46 1.37 3dpyA1 LYS 198 HG3 0.13 -0.01 -0.32 -0.04 1.46 1.22 3dpyA1 LYS 198 HD2 0.08 0.06 -0.03 -0.04 1.69 1.75 3dpyA1 LYS 198 HD3 0.07 -0.03 0.01 -0.04 1.68 1.68 3dpyA1 LYS 198 HE2 0.08 -0.12 -0.02 -0.04 2.99 2.88 3dpyA1 LYS 198 HE3 0.07 0.07 -0.06 -0.04 2.99 3.04 3dpyA1 ASN 199 H 0.09 0.37 -0.17 -0.55 8.53 8.27 3dpyA1 ASN 199 HA 0.10 0.01 0.35 -0.75 4.76 4.47 3dpyA1 ASN 199 HB2 0.05 0.11 0.09 -0.04 2.88 3.09 3dpyA1 ASN 199 HB3 -0.05 0.04 0.09 -0.04 2.79 2.82 3dpyA1 ASN 199 HD21 0.24 0.26 -0.28 -0.04 7.03 7.20 3dpyA1 ASN 199 HD22 0.12 0.05 -0.08 -0.04 7.74 7.80 3dpyA1 TYR 200 H 0.14 0.16 0.23 -0.55 8.29 8.27 3dpyA1 TYR 200 HA 0.03 0.11 0.30 -0.75 4.56 4.24 3dpyA1 TYR 200 HB2 -0.12 0.06 0.18 -0.04 3.06 3.15 3dpyA1 TYR 200 HB3 -0.42 -0.02 0.11 -0.04 2.98 2.60 3dpyA1 TYR 200 HD2 -0.20 0.01 -0.09 -0.04 7.15 6.82 3dpyA1 TYR 200 HE2 -0.06 0.02 -0.03 -0.04 6.85 6.73 3dpyA1 HIS 201 H -0.20 0.15 -0.06 -0.55 8.41 7.76 3dpyA1 HIS 201 HA -0.34 0.07 0.36 -0.75 4.63 3.97 3dpyA1 HIS 201 HB2 -1.19 0.12 0.02 -0.04 3.26 2.17 3dpyA1 HIS 201 HB3 -1.19 -0.00 0.03 -0.04 3.20 2.00 3dpyA1 HIS 201 HD2 -0.25 -0.00 -0.03 -0.04 6.97 6.64 3dpyA1 HIS 201 HE1 -0.38 0.10 -0.07 -0.04 7.75 7.36 3dpyA1 ALA 202 H -0.45 0.14 -0.42 -0.55 8.40 7.11 3dpyA1 ALA 202 HA -1.25 0.05 0.40 -0.75 4.34 2.79 3dpyA1 ALA 202 HB3 -0.32 0.06 0.02 -0.04 1.41 1.13 3dpyA1 TRP 203 H -0.18 0.51 -0.13 -0.55 7.97 7.63 3dpyA1 TRP 203 HA -0.15 0.04 0.44 -0.75 4.62 4.20 3dpyA1 TRP 203 HB2 -0.33 0.12 0.06 -0.04 3.23 3.04 3dpyA1 TRP 203 HB3 -0.25 -0.02 -0.06 -0.04 3.23 2.86 3dpyA1 TRP 203 HD1 -0.12 0.07 -0.40 -0.04 7.22 6.73 3dpyA1 TRP 203 HE1 -0.03 0.40 -0.02 -0.04 10.20 10.51 3dpyA1 TRP 203 HE3 -0.08 -0.05 -0.01 -0.04 7.59 7.41 3dpyA1 TRP 203 HZ2 -0.03 0.07 -0.05 -0.04 7.44 7.39 3dpyA1 TRP 203 HZ3 0.12 -0.02 -0.07 -0.04 7.13 7.12 3dpyA1 TRP 203 HH2 0.07 0.01 -0.08 -0.04 7.19 7.14 3dpyA1 GLN 204 H -0.21 0.49 -0.21 -0.55 8.47 8.00 3dpyA1 GLN 204 HA -0.11 0.04 0.34 -0.75 4.36 3.87 3dpyA1 GLN 204 HB2 -0.23 0.07 0.08 -0.04 2.15 2.03 3dpyA1 GLN 204 HB3 -0.14 0.07 0.09 -0.04 2.02 1.99 3dpyA1 GLN 204 HG2 0.02 -0.01 -0.14 -0.04 2.40 2.23 3dpyA1 GLN 204 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.35 3dpyA1 GLN 204 HE21 0.10 -0.01 -0.04 -0.04 6.97 6.98 3dpyA1 GLN 204 HE22 0.06 0.00 -0.06 -0.04 7.69 7.64 3dpyA1 HIS 205 H -0.15 0.50 -0.26 -0.55 8.41 7.95 3dpyA1 HIS 205 HA 0.14 0.04 0.46 -0.75 4.63 4.50 3dpyA1 HIS 205 HB2 -0.12 0.07 0.11 -0.04 3.26 3.28 3dpyA1 HIS 205 HB3 -0.10 0.09 0.13 -0.04 3.20 3.29 3dpyA1 HIS 205 HD2 0.43 0.00 -0.11 -0.04 6.97 7.24 3dpyA1 HIS 205 HE1 0.14 -0.01 -0.11 -0.04 7.75 7.73 3dpyA1 ARG 206 H -0.03 0.53 -0.19 -0.55 8.46 8.23 3dpyA1 ARG 206 HA -0.05 -0.05 0.31 -0.75 4.34 3.79 3dpyA1 ARG 206 HB2 -0.15 0.14 0.12 -0.04 1.90 1.97 3dpyA1 ARG 206 HB3 0.05 0.11 0.08 -0.04 1.80 2.00 3dpyA1 ARG 206 HG2 -0.02 -0.02 -0.08 -0.04 1.67 1.50 3dpyA1 ARG 206 HG3 -0.13 -0.07 0.01 -0.04 1.67 1.44 3dpyA1 ARG 206 HD2 -0.40 0.01 -0.10 -0.04 3.22 2.69 3dpyA1 ARG 206 HD3 -0.06 0.01 -0.07 -0.04 3.22 3.06 3dpyA1 GLN 207 H -0.03 0.57 -0.25 -0.55 8.47 8.21 3dpyA1 GLN 207 HA -0.10 0.02 0.47 -0.75 4.36 3.99 3dpyA1 GLN 207 HB2 -0.18 0.10 0.12 -0.04 2.15 2.15 3dpyA1 GLN 207 HB3 -0.50 -0.02 -0.04 -0.04 2.02 1.43 3dpyA1 GLN 207 HG2 -0.94 -0.06 -0.03 -0.04 2.40 1.33 3dpyA1 GLN 207 HG3 -0.25 0.18 -0.01 -0.04 2.39 2.27 3dpyA1 GLN 207 HE21 -0.32 0.01 -0.11 -0.04 6.97 6.50 3dpyA1 GLN 207 HE22 -0.42 -0.04 -0.11 -0.04 7.69 7.08 3dpyA1 TRP 208 H 0.19 0.51 -0.15 -0.55 7.97 7.97 3dpyA1 TRP 208 HA 0.03 0.03 0.35 -0.75 4.62 4.27 3dpyA1 TRP 208 HB2 0.02 0.01 0.11 -0.04 3.23 3.32 3dpyA1 TRP 208 HB3 -0.05 0.09 0.18 -0.04 3.23 3.40 3dpyA1 TRP 208 HD1 0.04 0.00 0.01 -0.04 7.22 7.24 3dpyA1 TRP 208 HE1 0.02 0.02 -0.03 -0.04 10.20 10.17 3dpyA1 TRP 208 HE3 -0.29 0.07 -0.08 -0.04 7.59 7.26 3dpyA1 TRP 208 HZ2 0.05 0.03 -0.07 -0.04 7.44 7.41 3dpyA1 TRP 208 HZ3 0.06 -0.04 -0.06 -0.04 7.13 7.05 3dpyA1 TRP 208 HH2 0.18 0.03 -0.10 -0.04 7.19 7.26 3dpyA1 VAL 209 H 0.02 0.64 -0.15 -0.55 8.24 8.20 3dpyA1 VAL 209 HA -0.56 0.04 0.39 -0.75 4.13 3.25 3dpyA1 VAL 209 HB -0.14 0.06 0.07 -0.04 2.12 2.07 3dpyA1 VAL 209 HG13 -0.20 -0.04 -0.13 -0.04 0.97 0.56 3dpyA1 VAL 209 HG23 -0.12 0.06 -0.03 -0.04 0.95 0.82 3dpyA1 ILE 210 H -0.19 0.57 -0.15 -0.55 8.25 7.92 3dpyA1 ILE 210 HA -0.40 -0.10 0.33 -0.75 4.18 3.26 3dpyA1 ILE 210 HB -0.24 0.19 0.16 -0.04 1.89 1.96 3dpyA1 ILE 210 HG12 -0.30 0.06 0.00 -0.04 1.49 1.22 3dpyA1 ILE 210 HG13 -0.20 -0.05 0.05 -0.04 1.21 0.96 3dpyA1 ILE 210 HG23 -1.37 -0.03 -0.29 -0.04 0.93 -0.80 3dpyA1 ILE 210 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.71 3dpyA1 GLN 211 H -0.21 0.59 -0.23 -0.55 8.47 8.07 3dpyA1 GLN 211 HA 0.03 0.04 0.44 -0.75 4.36 4.13 3dpyA1 GLN 211 HB2 0.30 0.05 0.08 -0.04 2.15 2.53 3dpyA1 GLN 211 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 3dpyA1 GLN 211 HG2 0.13 -0.00 -0.10 -0.04 2.40 2.38 3dpyA1 GLN 211 HG3 0.35 -0.00 0.05 -0.04 2.39 2.75 3dpyA1 GLN 211 HE21 0.21 -0.02 -0.03 -0.04 6.97 7.10 3dpyA1 GLN 211 HE22 0.20 0.02 -0.00 -0.04 7.69 7.87 3dpyA1 GLU 212 H -0.48 0.54 -0.07 -0.55 8.60 8.04 3dpyA1 GLU 212 HA -0.33 0.05 0.37 -0.75 4.29 3.62 3dpyA1 GLU 212 HB2 -1.15 0.06 0.15 -0.04 2.09 1.12 3dpyA1 GLU 212 HB3 -1.09 -0.03 -0.02 -0.04 1.99 0.80 3dpyA1 GLU 212 HG2 -0.80 0.05 0.09 -0.04 2.34 1.64 3dpyA1 GLU 212 HG3 -1.10 -0.06 0.00 -0.04 2.34 1.13 3dpyA1 PHE 213 H -0.21 0.44 -0.18 -0.55 8.34 7.84 3dpyA1 PHE 213 HA -0.14 0.19 0.69 -0.75 4.62 4.60 3dpyA1 PHE 213 HB2 -0.26 0.07 0.03 -0.04 3.15 2.95 3dpyA1 PHE 213 HB3 -0.15 -0.05 0.09 -0.04 3.06 2.91 3dpyA1 PHE 213 HD2 -0.32 0.12 0.04 -0.04 7.28 7.08 3dpyA1 PHE 213 HE2 -0.39 0.02 -0.13 -0.04 7.38 6.83 3dpyA1 PHE 213 HZ -0.02 0.04 -0.21 -0.04 7.32 7.09 3dpyA1 ARG 214 H -0.14 0.26 -0.50 -0.55 8.46 7.53 3dpyA1 ARG 214 HA -0.04 0.13 0.36 -0.75 4.34 4.03 3dpyA1 ARG 214 HB2 0.07 0.09 0.05 -0.04 1.90 2.07 3dpyA1 ARG 214 HB3 0.23 -0.10 0.19 -0.04 1.80 2.08 3dpyA1 ARG 214 HG2 0.13 0.17 -0.02 -0.04 1.67 1.91 3dpyA1 ARG 214 HG3 0.03 0.04 -0.21 -0.04 1.67 1.48 3dpyA1 ARG 214 HD2 0.08 -0.06 0.02 -0.04 3.22 3.23 3dpyA1 ARG 214 HD3 0.15 -0.01 0.04 -0.04 3.22 3.36 3dpyA1 LEU 215 H -0.44 0.32 -0.07 -0.55 8.37 7.63 3dpyA1 LEU 215 HA -0.07 0.19 0.89 -0.75 4.35 4.61 3dpyA1 LEU 215 HB2 -0.22 -0.05 0.12 -0.04 1.64 1.44 3dpyA1 LEU 215 HB3 -0.12 -0.07 0.10 -0.04 1.64 1.51 3dpyA1 LEU 215 HG -0.09 0.03 -0.45 -0.04 1.64 1.09 3dpyA1 LEU 215 HD13 -0.16 -0.02 -0.12 -0.04 0.93 0.59 3dpyA1 LEU 215 HD23 -0.04 0.03 -0.09 -0.04 0.89 0.74 3dpyA1 TRP 216 H 0.11 0.34 -0.32 -0.55 7.97 7.55 3dpyA1 TRP 216 HA 0.01 0.08 0.43 -0.75 4.62 4.39 3dpyA1 TRP 216 HB2 -0.03 0.05 0.00 -0.04 3.23 3.20 3dpyA1 TRP 216 HB3 -0.04 -0.02 -0.00 -0.04 3.23 3.13 3dpyA1 TRP 216 HD1 -0.04 0.05 -0.04 -0.04 7.22 7.15 3dpyA1 TRP 216 HE1 -0.06 0.08 0.06 -0.04 10.20 10.24 3dpyA1 TRP 216 HE3 -0.05 -0.13 -0.04 -0.04 7.59 7.33 3dpyA1 TRP 216 HZ2 -0.09 0.03 -0.01 -0.04 7.44 7.32 3dpyA1 TRP 216 HZ3 -0.47 -0.04 -0.23 -0.04 7.13 6.35 3dpyA1 TRP 216 HH2 -0.68 -0.00 -0.09 -0.04 7.19 6.38 3dpyA1 ASP 217 H 0.12 0.16 -0.13 -0.55 8.40 8.00 3dpyA1 ASP 217 HA 0.09 0.07 0.19 -0.75 4.63 4.23 3dpyA1 ASP 217 HB2 0.03 -0.02 0.07 -0.04 2.71 2.75 3dpyA1 ASP 217 HB3 0.03 0.03 -0.01 -0.04 2.70 2.72 3dpyA1 ASN 218 H 0.03 0.15 -0.24 -0.55 8.53 7.93 3dpyA1 ASN 218 HA 0.04 0.22 0.80 -0.75 4.76 5.07 3dpyA1 ASN 218 HB2 -0.00 0.04 0.01 -0.04 2.88 2.88 3dpyA1 ASN 218 HB3 0.02 -0.02 0.10 -0.04 2.79 2.85 3dpyA1 ASN 218 HD21 0.00 0.04 -0.05 -0.04 7.03 6.98 3dpyA1 ASN 218 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 3dpyA1 GLU 219 H 0.09 0.49 -0.15 -0.55 8.60 8.48 3dpyA1 GLU 219 HA 0.12 0.06 0.28 -0.75 4.29 4.00 3dpyA1 GLU 219 HB2 0.06 0.09 0.09 -0.04 2.09 2.29 3dpyA1 GLU 219 HB3 0.19 0.08 0.09 -0.04 1.99 2.31 3dpyA1 GLU 219 HG2 0.22 0.06 -0.05 -0.04 2.34 2.54 3dpyA1 GLU 219 HG3 0.25 -0.05 -0.13 -0.04 2.34 2.37 3dpyA1 LEU 220 H 0.09 0.27 -0.11 -0.55 8.37 8.07 3dpyA1 LEU 220 HA 0.04 0.07 0.38 -0.75 4.35 4.08 3dpyA1 LEU 220 HB2 0.03 0.04 0.06 -0.04 1.64 1.73 3dpyA1 LEU 220 HB3 0.00 0.05 0.01 -0.04 1.64 1.66 3dpyA1 LEU 220 HG -0.08 0.02 -0.13 -0.04 1.64 1.41 3dpyA1 LEU 220 HD13 -0.08 -0.01 0.06 -0.04 0.93 0.86 3dpyA1 LEU 220 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.76 3dpyA1 GLN 221 H 0.05 0.16 -0.30 -0.55 8.47 7.83 3dpyA1 GLN 221 HA -0.01 0.07 0.48 -0.75 4.36 4.15 3dpyA1 GLN 221 HB2 0.02 0.01 0.08 -0.04 2.15 2.21 3dpyA1 GLN 221 HB3 0.05 0.18 0.11 -0.04 2.02 2.32 3dpyA1 GLN 221 HG2 0.05 0.01 -0.28 -0.04 2.40 2.13 3dpyA1 GLN 221 HG3 0.02 -0.01 -0.00 -0.04 2.39 2.35 3dpyA1 GLN 221 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 3dpyA1 GLN 221 HE22 0.03 -0.00 -0.05 -0.04 7.69 7.62 3dpyA1 TYR 222 H 0.18 0.35 -0.20 -0.55 8.29 8.07 3dpyA1 TYR 222 HA 0.01 0.03 0.43 -0.75 4.56 4.27 3dpyA1 TYR 222 HB2 0.02 0.02 0.08 -0.04 3.06 3.14 3dpyA1 TYR 222 HB3 0.05 0.16 0.17 -0.04 2.98 3.32 3dpyA1 TYR 222 HD2 0.08 0.01 -0.06 -0.04 7.15 7.14 3dpyA1 TYR 222 HE2 -0.08 0.01 -0.06 -0.04 6.85 6.68 3dpyA1 VAL 223 H 0.11 0.58 -0.12 -0.55 8.24 8.27 3dpyA1 VAL 223 HA -0.09 -0.01 0.42 -0.75 4.13 3.70 3dpyA1 VAL 223 HB -0.05 0.16 0.18 -0.04 2.12 2.36 3dpyA1 VAL 223 HG13 -0.26 -0.02 -0.15 -0.04 0.97 0.51 3dpyA1 VAL 223 HG23 0.08 0.03 -0.09 -0.04 0.95 0.93 3dpyA1 ASP 224 H -0.08 0.48 -0.24 -0.55 8.40 8.02 3dpyA1 ASP 224 HA -0.15 -0.00 0.31 -0.75 4.63 4.03 3dpyA1 ASP 224 HB2 -0.06 0.14 0.18 -0.04 2.71 2.93 3dpyA1 ASP 224 HB3 -0.05 -0.03 -0.00 -0.04 2.70 2.58 3dpyA1 GLN 225 H -0.09 0.44 -0.23 -0.55 8.47 8.05 3dpyA1 GLN 225 HA -0.05 0.03 0.46 -0.75 4.36 4.04 3dpyA1 GLN 225 HB2 -0.04 0.02 0.11 -0.04 2.15 2.20 3dpyA1 GLN 225 HB3 -0.14 0.13 0.15 -0.04 2.02 2.12 3dpyA1 GLN 225 HG2 -0.06 -0.03 -0.10 -0.04 2.40 2.16 3dpyA1 GLN 225 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.33 3dpyA1 GLN 225 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.90 3dpyA1 GLN 225 HE22 -0.03 -0.01 -0.06 -0.04 7.69 7.55 3dpyA1 LEU 226 H -0.23 0.47 -0.13 -0.55 8.37 7.94 3dpyA1 LEU 226 HA -0.11 0.04 0.43 -0.75 4.35 3.96 3dpyA1 LEU 226 HB2 -0.18 0.07 0.13 -0.04 1.64 1.62 3dpyA1 LEU 226 HB3 -0.06 -0.05 0.03 -0.04 1.64 1.52 3dpyA1 LEU 226 HG -0.66 0.10 0.03 -0.04 1.64 1.06 3dpyA1 LEU 226 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.81 3dpyA1 LEU 226 HD23 -0.12 -0.00 -0.05 -0.04 0.89 0.67 3dpyA1 LEU 227 H -0.18 0.60 -0.13 -0.55 8.37 8.12 3dpyA1 LEU 227 HA -0.15 0.10 0.34 -0.75 4.35 3.88 3dpyA1 LEU 227 HB2 -0.20 0.07 0.06 -0.04 1.64 1.53 3dpyA1 LEU 227 HB3 -0.22 -0.03 -0.08 -0.04 1.64 1.27 3dpyA1 LEU 227 HG -0.47 0.07 -0.06 -0.04 1.64 1.14 3dpyA1 LEU 227 HD13 -0.95 -0.02 -0.13 -0.04 0.93 -0.21 3dpyA1 LEU 227 HD23 -0.83 -0.01 -0.07 -0.04 0.89 -0.06 3dpyA1 LYS 228 H -0.07 0.55 -0.24 -0.55 8.42 8.10 3dpyA1 LYS 228 HA -0.02 -0.02 0.41 -0.75 4.32 3.93 3dpyA1 LYS 228 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.91 3dpyA1 LYS 228 HB3 -0.04 0.27 0.27 -0.04 1.79 2.26 3dpyA1 LYS 228 HG2 -0.01 0.05 -0.40 -0.04 1.46 1.06 3dpyA1 LYS 228 HG3 -0.01 -0.06 -0.03 -0.04 1.46 1.33 3dpyA1 LYS 228 HD2 -0.02 0.03 0.06 -0.04 1.69 1.71 3dpyA1 LYS 228 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 3dpyA1 LYS 228 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 3dpyA1 LYS 228 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 3dpyA1 GLU 229 H -0.04 0.58 -0.04 -0.55 8.60 8.55 3dpyA1 GLU 229 HA -0.01 -0.03 0.32 -0.75 4.29 3.82 3dpyA1 GLU 229 HB2 -0.03 0.05 0.17 -0.04 2.09 2.24 3dpyA1 GLU 229 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.91 3dpyA1 GLU 229 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 3dpyA1 GLU 229 HG3 -0.03 0.17 0.10 -0.04 2.34 2.54 3dpyA1 ASP 230 H -0.01 0.69 -0.25 -0.55 8.40 8.28 3dpyA1 ASP 230 HA 0.03 0.09 0.74 -0.75 4.63 4.73 3dpyA1 ASP 230 HB2 0.03 0.11 -0.11 -0.04 2.71 2.70 3dpyA1 ASP 230 HB3 0.04 -0.02 0.13 -0.04 2.70 2.80 3dpyA1 VAL 231 H 0.06 0.22 0.13 -0.55 8.24 8.10 3dpyA1 VAL 231 HA 0.10 0.10 0.42 -0.75 4.13 4.00 3dpyA1 VAL 231 HB 0.07 0.21 0.13 -0.04 2.12 2.49 3dpyA1 VAL 231 HG13 0.10 -0.02 -0.06 -0.04 0.97 0.95 3dpyA1 VAL 231 HG23 0.26 -0.03 0.06 -0.04 0.95 1.20 3dpyA1 ARG 232 H 0.12 0.10 -0.35 -0.55 8.46 7.77 3dpyA1 ARG 232 HA 0.15 0.09 0.66 -0.75 4.34 4.49 3dpyA1 ARG 232 HB2 0.08 0.05 0.02 -0.04 1.90 2.00 3dpyA1 ARG 232 HB3 0.07 -0.04 0.14 -0.04 1.80 1.93 3dpyA1 ARG 232 HG2 0.07 -0.04 0.01 -0.04 1.67 1.67 3dpyA1 ARG 232 HG3 0.08 0.02 -0.01 -0.04 1.67 1.72 3dpyA1 ARG 232 HD2 0.06 0.04 0.02 -0.04 3.22 3.30 3dpyA1 ARG 232 HD3 0.06 -0.04 0.04 -0.04 3.22 3.24 3dpyA1 ASN 233 H 0.16 0.50 -0.37 -0.55 8.53 8.27 3dpyA1 ASN 233 HA 0.10 0.03 0.47 -0.75 4.76 4.61 3dpyA1 ASN 233 HB2 0.07 0.10 0.09 -0.04 2.88 3.09 3dpyA1 ASN 233 HB3 0.03 0.11 0.17 -0.04 2.79 3.06 3dpyA1 ASN 233 HD21 0.24 0.40 -0.06 -0.04 7.03 7.57 3dpyA1 ASN 233 HD22 0.11 0.10 0.00 -0.04 7.74 7.91 3dpyA1 ASN 234 H 0.09 0.28 0.27 -0.55 8.53 8.62 3dpyA1 ASN 234 HA 0.23 0.07 0.25 -0.75 4.76 4.56 3dpyA1 ASN 234 HB2 0.03 0.08 0.14 -0.04 2.88 3.09 3dpyA1 ASN 234 HB3 0.02 0.02 0.06 -0.04 2.79 2.85 3dpyA1 ASN 234 HD21 0.00 0.04 -0.05 -0.04 7.03 6.98 3dpyA1 ASN 234 HD22 -0.00 0.01 -0.14 -0.04 7.74 7.56 3dpyA1 SER 235 H -0.05 0.11 -0.25 -0.55 8.46 7.72 3dpyA1 SER 235 HA -0.37 0.11 0.48 -0.75 4.49 3.95 3dpyA1 SER 235 HB2 -0.20 0.11 0.06 -0.04 3.95 3.88 3dpyA1 SER 235 HB3 -1.29 0.03 0.00 -0.04 3.93 2.64 3dpyA1 VAL 236 H -0.19 0.27 -0.26 -0.55 8.24 7.51 3dpyA1 VAL 236 HA -0.60 0.06 0.46 -0.75 4.13 3.30 3dpyA1 VAL 236 HB -0.25 0.20 0.05 -0.04 2.12 2.09 3dpyA1 VAL 236 HG13 -0.26 -0.02 -0.03 -0.04 0.97 0.62 3dpyA1 VAL 236 HG23 0.05 -0.00 -0.03 -0.04 0.95 0.93 3dpyA1 TRP 237 H 0.06 0.31 -0.19 -0.55 7.97 7.61 3dpyA1 TRP 237 HA -0.24 0.07 0.46 -0.75 4.62 4.16 3dpyA1 TRP 237 HB2 -0.11 0.05 0.02 -0.04 3.23 3.15 3dpyA1 TRP 237 HB3 -0.15 0.00 -0.04 -0.04 3.23 3.00 3dpyA1 TRP 237 HD1 -0.08 0.07 -0.44 -0.04 7.22 6.72 3dpyA1 TRP 237 HE1 -0.05 0.66 0.01 -0.04 10.20 10.79 3dpyA1 TRP 237 HE3 -1.02 -0.04 -0.03 -0.04 7.59 6.46 3dpyA1 TRP 237 HZ2 -0.06 0.07 -0.01 -0.04 7.44 7.40 3dpyA1 TRP 237 HZ3 -0.14 0.00 -0.06 -0.04 7.13 6.90 3dpyA1 TRP 237 HH2 0.01 0.04 -0.05 -0.04 7.19 7.15 3dpyA1 ASN 238 H -0.07 0.31 -0.45 -0.55 8.53 7.78 3dpyA1 ASN 238 HA 0.10 0.09 0.59 -0.75 4.76 4.78 3dpyA1 ASN 238 HB2 -0.06 0.05 0.09 -0.04 2.88 2.92 3dpyA1 ASN 238 HB3 -0.25 0.14 0.12 -0.04 2.79 2.76 3dpyA1 ASN 238 HD21 -0.10 -0.01 -0.11 -0.04 7.03 6.77 3dpyA1 ASN 238 HD22 -0.24 0.04 -0.16 -0.04 7.74 7.34 3dpyA1 GLN 239 H -0.32 0.35 -0.21 -0.55 8.47 7.75 3dpyA1 GLN 239 HA 0.04 0.05 0.40 -0.75 4.36 4.11 3dpyA1 GLN 239 HB2 -0.72 0.08 0.10 -0.04 2.15 1.57 3dpyA1 GLN 239 HB3 -0.26 0.10 0.12 -0.04 2.02 1.94 3dpyA1 GLN 239 HG2 0.43 0.01 -0.06 -0.04 2.40 2.74 3dpyA1 GLN 239 HG3 0.24 -0.08 -0.08 -0.04 2.39 2.43 3dpyA1 GLN 239 HE21 0.24 0.01 -0.17 -0.04 6.97 7.01 3dpyA1 GLN 239 HE22 0.38 -0.02 -0.08 -0.04 7.69 7.93 3dpyA1 ARG 240 H -0.08 0.49 -0.27 -0.55 8.46 8.05 3dpyA1 ARG 240 HA 0.02 -0.01 0.45 -0.75 4.34 4.05 3dpyA1 ARG 240 HB2 -0.28 0.12 0.10 -0.04 1.90 1.80 3dpyA1 ARG 240 HB3 -0.16 0.12 0.04 -0.04 1.80 1.77 3dpyA1 ARG 240 HG2 -0.01 -0.06 -0.10 -0.04 1.67 1.47 3dpyA1 ARG 240 HG3 -0.18 -0.04 0.02 -0.04 1.67 1.43 3dpyA1 ARG 240 HD2 -0.59 0.02 -0.06 -0.04 3.22 2.55 3dpyA1 ARG 240 HD3 -0.41 0.02 -0.08 -0.04 3.22 2.71 3dpyA1 HIS 241 H 0.30 0.40 -0.33 -0.55 8.41 8.23 3dpyA1 HIS 241 HA 0.46 0.01 0.43 -0.75 4.63 4.77 3dpyA1 HIS 241 HB2 0.42 0.05 0.09 -0.04 3.26 3.79 3dpyA1 HIS 241 HB3 0.23 0.13 0.04 -0.04 3.20 3.55 3dpyA1 HIS 241 HD2 -0.08 0.00 -0.07 -0.04 6.97 6.78 3dpyA1 HIS 241 HE1 0.08 0.01 -0.03 -0.04 7.75 7.76 3dpyA1 PHE 242 H 0.38 0.24 -0.57 -0.55 8.34 7.84 3dpyA1 PHE 242 HA 0.24 0.07 0.38 -0.75 4.62 4.56 3dpyA1 PHE 242 HB2 0.14 0.06 0.05 -0.04 3.15 3.35 3dpyA1 PHE 242 HB3 0.16 0.08 0.17 -0.04 3.06 3.43 3dpyA1 PHE 242 HD2 0.22 0.00 -0.08 -0.04 7.28 7.37 3dpyA1 PHE 242 HE2 0.09 -0.00 -0.06 -0.04 7.38 7.37 3dpyA1 PHE 242 HZ 0.21 0.05 -0.05 -0.04 7.32 7.49 3dpyA1 VAL 243 H 0.29 0.62 -0.04 -0.55 8.24 8.56 3dpyA1 VAL 243 HA 0.28 0.06 0.32 -0.75 4.13 4.04 3dpyA1 VAL 243 HB 0.11 0.04 0.14 -0.04 2.12 2.37 3dpyA1 VAL 243 HG13 0.16 -0.04 -0.12 -0.04 0.97 0.93 3dpyA1 VAL 243 HG23 0.33 0.06 -0.05 -0.04 0.95 1.25 3dpyA1 ILE 244 H -0.01 0.57 -0.07 -0.55 8.25 8.19 3dpyA1 ILE 244 HA -0.22 -0.05 0.34 -0.75 4.18 3.50 3dpyA1 ILE 244 HB -0.23 0.10 0.09 -0.04 1.89 1.81 3dpyA1 ILE 244 HG12 -0.18 -0.06 0.02 -0.04 1.49 1.23 3dpyA1 ILE 244 HG13 -0.07 -0.01 0.09 -0.04 1.21 1.18 3dpyA1 ILE 244 HG23 -0.89 -0.03 -0.23 -0.04 0.93 -0.26 3dpyA1 ILE 244 HD13 0.02 0.01 -0.07 -0.04 0.88 0.80 3dpyA1 SER 245 H -0.13 0.48 -0.28 -0.55 8.46 7.99 3dpyA1 SER 245 HA -0.20 -0.14 0.25 -0.75 4.49 3.65 3dpyA1 SER 245 HB2 0.04 -0.06 0.10 -0.04 3.95 4.00 3dpyA1 SER 245 HB3 0.03 -0.04 0.09 -0.04 3.93 3.97 3dpyA1 ASN 246 H -0.38 0.30 -0.61 -0.55 8.53 7.29 3dpyA1 ASN 246 HA -0.40 0.16 0.85 -0.75 4.76 4.62 3dpyA1 ASN 246 HB2 -1.05 0.16 0.09 -0.04 2.88 2.03 3dpyA1 ASN 246 HB3 -1.46 -0.07 0.09 -0.04 2.79 1.31 3dpyA1 ASN 246 HD21 -0.29 -0.10 -0.04 -0.04 7.03 6.56 3dpyA1 ASN 246 HD22 -0.84 0.41 0.05 -0.04 7.74 7.32 3dpyA1 THR 247 H -0.42 0.29 -0.17 -0.55 8.28 7.44 3dpyA1 THR 247 HA -0.46 0.20 0.95 -0.75 4.39 4.32 3dpyA1 THR 247 HB -0.22 -0.04 0.08 -0.04 4.32 4.10 3dpyA1 THR 247 HG23 -0.41 0.02 -0.08 -0.04 1.22 0.71 3dpyA1 THR 248 H -0.23 0.10 0.22 -0.55 8.28 7.82 3dpyA1 THR 248 HA -0.15 0.08 0.48 -0.75 4.39 4.05 3dpyA1 THR 248 HB -0.14 -0.08 0.09 -0.04 4.32 4.16 3dpyA1 THR 248 HG23 -0.12 -0.01 0.06 -0.04 1.22 1.10 3dpyA1 GLY 249 H -0.29 0.55 0.02 -0.55 8.43 8.17 3dpyA1 GLY 249 HA2 -0.19 0.06 0.26 -0.51 4.01 3.63 3dpyA1 GLY 249 HA3 -0.12 0.12 0.64 -0.51 4.01 4.14 3dpyA1 TYR 250 H 0.07 0.20 0.11 -0.55 8.29 8.12 3dpyA1 TYR 250 HA -0.06 0.17 0.69 -0.75 4.56 4.61 3dpyA1 TYR 250 HB2 -0.06 0.03 0.06 -0.04 3.06 3.04 3dpyA1 TYR 250 HB3 -0.05 0.08 0.14 -0.04 2.98 3.11 3dpyA1 TYR 250 HD2 -0.13 0.01 -0.04 -0.04 7.15 6.94 3dpyA1 TYR 250 HE2 -0.36 0.04 -0.04 -0.04 6.85 6.44 3dpyA1 SER 251 H 0.01 0.09 -0.11 -0.55 8.46 7.90 3dpyA1 SER 251 HA 0.06 0.22 0.71 -0.75 4.49 4.72 3dpyA1 SER 251 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 3dpyA1 SER 251 HB3 0.01 0.01 0.01 -0.04 3.93 3.93 3dpyA1 ASP 252 H -0.03 0.16 -0.17 -0.55 8.40 7.81 3dpyA1 ASP 252 HA -0.01 0.08 0.57 -0.75 4.63 4.51 3dpyA1 ASP 252 HB2 -0.05 0.18 0.10 -0.04 2.71 2.90 3dpyA1 ASP 252 HB3 -0.06 -0.00 0.11 -0.04 2.70 2.70 3dpyA1 ARG 253 H 0.01 0.23 0.24 -0.55 8.46 8.39 3dpyA1 ARG 253 HA 0.04 0.13 0.19 -0.75 4.34 3.96 3dpyA1 ARG 253 HB2 0.02 -0.04 0.12 -0.04 1.90 1.95 3dpyA1 ARG 253 HB3 0.03 0.01 0.02 -0.04 1.80 1.83 3dpyA1 ARG 253 HG2 0.05 0.09 0.07 -0.04 1.67 1.84 3dpyA1 ARG 253 HG3 0.02 0.03 0.13 -0.04 1.67 1.81 3dpyA1 ARG 253 HD2 0.02 -0.03 0.03 -0.04 3.22 3.19 3dpyA1 ARG 253 HD3 0.04 0.01 0.03 -0.04 3.22 3.26 3dpyA1 ALA 254 H -0.00 0.07 -0.28 -0.55 8.40 7.64 3dpyA1 ALA 254 HA 0.01 0.12 0.55 -0.75 4.34 4.27 3dpyA1 ALA 254 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 3dpyA1 VAL 255 H -0.02 0.20 -0.21 -0.55 8.24 7.66 3dpyA1 VAL 255 HA -0.04 0.05 0.51 -0.75 4.13 3.90 3dpyA1 VAL 255 HB -0.09 0.13 0.12 -0.04 2.12 2.24 3dpyA1 VAL 255 HG13 -0.19 0.02 -0.13 -0.04 0.97 0.62 3dpyA1 VAL 255 HG23 -0.09 -0.02 0.01 -0.04 0.95 0.82 3dpyA1 LEU 256 H 0.02 0.60 -0.10 -0.55 8.37 8.34 3dpyA1 LEU 256 HA 0.11 0.01 0.41 -0.75 4.35 4.14 3dpyA1 LEU 256 HB2 0.10 0.23 0.01 -0.04 1.64 1.93 3dpyA1 LEU 256 HB3 0.06 0.01 -0.04 -0.04 1.64 1.63 3dpyA1 LEU 256 HG 0.00 -0.07 -0.14 -0.04 1.64 1.40 3dpyA1 LEU 256 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 3dpyA1 LEU 256 HD23 0.10 0.03 -0.01 -0.04 0.89 0.97 3dpyA1 GLU 257 H 0.03 0.28 -0.61 -0.55 8.60 7.74 3dpyA1 GLU 257 HA 0.03 0.03 0.50 -0.75 4.29 4.09 3dpyA1 GLU 257 HB2 0.03 0.07 0.13 -0.04 2.09 2.28 3dpyA1 GLU 257 HB3 0.02 0.11 0.23 -0.04 1.99 2.30 3dpyA1 GLU 257 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.28 3dpyA1 GLU 257 HG3 0.02 -0.02 -0.30 -0.04 2.34 2.00 3dpyA1 ARG 258 H 0.02 0.55 -0.03 -0.55 8.46 8.45 3dpyA1 ARG 258 HA 0.04 -0.00 0.33 -0.75 4.34 3.95 3dpyA1 ARG 258 HB2 0.00 0.06 0.16 -0.04 1.90 2.07 3dpyA1 ARG 258 HB3 -0.00 0.08 0.17 -0.04 1.80 2.01 3dpyA1 ARG 258 HG2 0.01 -0.03 -0.11 -0.04 1.67 1.49 3dpyA1 ARG 258 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 3dpyA1 ARG 258 HD2 -0.06 -0.02 -0.05 -0.04 3.22 3.06 3dpyA1 ARG 258 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 3dpyA1 GLU 259 H 0.06 0.53 -0.30 -0.55 8.60 8.35 3dpyA1 GLU 259 HA 0.15 0.02 0.35 -0.75 4.29 4.06 3dpyA1 GLU 259 HB2 0.15 0.11 0.08 -0.04 2.09 2.39 3dpyA1 GLU 259 HB3 0.27 -0.03 -0.08 -0.04 1.99 2.11 3dpyA1 GLU 259 HG2 0.06 0.12 -0.02 -0.04 2.34 2.46 3dpyA1 GLU 259 HG3 0.31 -0.02 -0.07 -0.04 2.34 2.52 3dpyA1 VAL 260 H 0.06 0.48 -0.16 -0.55 8.24 8.07 3dpyA1 VAL 260 HA 0.03 0.01 0.41 -0.75 4.13 3.81 3dpyA1 VAL 260 HB -0.02 0.12 0.16 -0.04 2.12 2.34 3dpyA1 VAL 260 HG13 -0.09 -0.02 -0.08 -0.04 0.97 0.74 3dpyA1 VAL 260 HG23 -0.08 0.03 0.04 -0.04 0.95 0.90 3dpyA1 GLN 261 H 0.04 0.58 -0.11 -0.55 8.47 8.44 3dpyA1 GLN 261 HA -0.01 0.01 0.44 -0.75 4.36 4.05 3dpyA1 GLN 261 HB2 0.05 0.12 0.09 -0.04 2.15 2.37 3dpyA1 GLN 261 HB3 0.03 -0.03 -0.05 -0.04 2.02 1.93 3dpyA1 GLN 261 HG2 0.01 0.03 0.03 -0.04 2.40 2.43 3dpyA1 GLN 261 HG3 0.02 -0.02 -0.03 -0.04 2.39 2.31 3dpyA1 GLN 261 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 3dpyA1 GLN 261 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 3dpyA1 TYR 262 H 0.19 0.48 -0.26 -0.55 8.29 8.15 3dpyA1 TYR 262 HA 0.01 0.02 0.42 -0.75 4.56 4.26 3dpyA1 TYR 262 HB2 0.03 0.06 0.12 -0.04 3.06 3.22 3dpyA1 TYR 262 HB3 0.09 0.14 0.17 -0.04 2.98 3.34 3dpyA1 TYR 262 HD2 0.07 0.02 -0.12 -0.04 7.15 7.08 3dpyA1 TYR 262 HE2 -0.23 -0.01 -0.07 -0.04 6.85 6.50 3dpyA1 THR 263 H 0.22 0.55 -0.14 -0.55 8.28 8.36 3dpyA1 THR 263 HA 0.21 0.01 0.40 -0.75 4.39 4.26 3dpyA1 THR 263 HB 0.00 0.05 0.13 -0.04 4.32 4.46 3dpyA1 THR 263 HG23 -0.09 -0.05 -0.04 -0.04 1.22 0.99 3dpyA1 LEU 264 H -0.09 0.74 0.01 -0.55 8.37 8.48 3dpyA1 LEU 264 HA -0.35 0.01 0.43 -0.75 4.35 3.68 3dpyA1 LEU 264 HB2 -0.12 0.09 0.09 -0.04 1.64 1.66 3dpyA1 LEU 264 HB3 -0.19 -0.02 0.01 -0.04 1.64 1.40 3dpyA1 LEU 264 HG -0.17 0.14 0.08 -0.04 1.64 1.65 3dpyA1 LEU 264 HD13 -0.10 -0.02 -0.08 -0.04 0.93 0.68 3dpyA1 LEU 264 HD23 -0.32 -0.02 -0.05 -0.04 0.89 0.46 3dpyA1 GLU 265 H -0.12 0.48 -0.38 -0.55 8.60 8.04 3dpyA1 GLU 265 HA -0.13 0.00 0.41 -0.75 4.29 3.82 3dpyA1 GLU 265 HB2 -0.09 0.16 0.14 -0.04 2.09 2.27 3dpyA1 GLU 265 HB3 -0.20 0.15 0.14 -0.04 1.99 2.04 3dpyA1 GLU 265 HG2 -0.09 -0.03 -0.01 -0.04 2.34 2.16 3dpyA1 GLU 265 HG3 -0.13 -0.02 -0.10 -0.04 2.34 2.05 3dpyA1 MET 266 H -0.19 0.41 -0.24 -0.55 8.47 7.90 3dpyA1 MET 266 HA -0.12 0.04 0.54 -0.75 4.52 4.23 3dpyA1 MET 266 HB2 -0.02 0.09 0.14 -0.04 2.15 2.32 3dpyA1 MET 266 HB3 0.05 -0.07 0.04 -0.04 2.03 2.01 3dpyA1 MET 266 HG2 -0.53 0.32 0.08 -0.04 2.63 2.46 3dpyA1 MET 266 HG3 -0.01 -0.08 -0.01 -0.04 2.56 2.42 3dpyA1 MET 266 HE3 -0.31 -0.02 -0.16 -0.04 2.10 1.57 3dpyA1 ILE 267 H -0.26 0.50 -0.15 -0.55 8.25 7.79 3dpyA1 ILE 267 HA -0.22 0.07 0.32 -0.75 4.18 3.59 3dpyA1 ILE 267 HB -0.49 0.08 0.13 -0.04 1.89 1.58 3dpyA1 ILE 267 HG12 -1.00 -0.04 -0.08 -0.04 1.49 0.33 3dpyA1 ILE 267 HG13 -0.59 0.19 -0.05 -0.04 1.21 0.72 3dpyA1 ILE 267 HG23 -0.39 0.00 -0.14 -0.04 0.93 0.35 3dpyA1 ILE 267 HD13 -1.79 -0.03 -0.19 -0.04 0.88 -1.17 3dpyA1 LYS 268 H -0.23 0.63 -0.16 -0.55 8.42 8.11 3dpyA1 LYS 268 HA -0.49 0.00 0.40 -0.75 4.32 3.49 3dpyA1 LYS 268 HB2 -0.18 0.10 0.17 -0.04 1.87 1.92 3dpyA1 LYS 268 HB3 -0.17 -0.03 -0.04 -0.04 1.79 1.51 3dpyA1 LYS 268 HG2 -0.24 -0.05 0.00 -0.04 1.46 1.13 3dpyA1 LYS 268 HG3 -0.38 -0.03 0.02 -0.04 1.46 1.03 3dpyA1 LYS 268 HD2 -0.14 -0.06 -0.07 -0.04 1.69 1.38 3dpyA1 LYS 268 HD3 -0.17 0.17 -0.20 -0.04 1.68 1.44 3dpyA1 LYS 268 HE2 -0.09 -0.05 -0.07 -0.04 2.99 2.74 3dpyA1 LYS 268 HE3 -0.10 0.04 -0.00 -0.04 2.99 2.89 3dpyA1 LEU 269 H -0.10 0.30 -0.32 -0.55 8.37 7.70 3dpyA1 LEU 269 HA 0.00 0.02 0.46 -0.75 4.35 4.09 3dpyA1 LEU 269 HB2 -0.05 0.06 0.21 -0.04 1.64 1.81 3dpyA1 LEU 269 HB3 -0.01 -0.05 -0.00 -0.04 1.64 1.53 3dpyA1 LEU 269 HG -0.01 -0.04 0.05 -0.04 1.64 1.61 3dpyA1 LEU 269 HD13 -0.05 0.04 -0.01 -0.04 0.93 0.87 3dpyA1 LEU 269 HD23 -0.04 -0.02 0.00 -0.04 0.89 0.80 3dpyA1 VAL 270 H -0.02 0.70 -0.12 -0.55 8.24 8.25 3dpyA1 VAL 270 HA 0.08 0.19 0.94 -0.75 4.13 4.59 3dpyA1 VAL 270 HB 0.04 -0.03 0.19 -0.04 2.12 2.29 3dpyA1 VAL 270 HG13 0.10 -0.07 0.01 -0.04 0.97 0.96 3dpyA1 VAL 270 HG23 0.04 0.01 -0.14 -0.04 0.95 0.82 3dpyA1 PRO 271 HA 0.19 0.10 0.40 -0.51 4.44 4.61 3dpyA1 PRO 271 HB2 -0.12 -0.06 -0.03 -0.04 2.28 2.03 3dpyA1 PRO 271 HB3 0.10 0.11 0.02 -0.04 2.02 2.20 3dpyA1 PRO 271 HG2 0.20 -0.02 0.07 -0.04 2.03 2.25 3dpyA1 PRO 271 HG3 0.25 0.10 0.09 -0.04 2.03 2.43 3dpyA1 PRO 271 HD2 0.13 0.07 0.02 -0.04 3.68 3.86 3dpyA1 PRO 271 HD3 0.07 0.31 -0.67 -0.04 3.65 3.31 3dpyA1 HIS 272 H 0.22 0.11 -0.35 -0.55 8.41 7.84 3dpyA1 HIS 272 HA 0.25 0.12 0.65 -0.75 4.63 4.90 3dpyA1 HIS 272 HB2 0.11 0.02 0.05 -0.04 3.26 3.40 3dpyA1 HIS 272 HB3 0.16 -0.06 0.16 -0.04 3.20 3.42 3dpyA1 HIS 272 HD2 0.09 -0.11 0.09 -0.04 6.97 6.99 3dpyA1 HIS 272 HE1 0.05 0.06 0.02 -0.04 7.75 7.84 3dpyA1 ASN 273 H 0.15 0.58 -0.23 -0.55 8.53 8.48 3dpyA1 ASN 273 HA 0.04 0.01 0.68 -0.75 4.76 4.74 3dpyA1 ASN 273 HB2 0.06 0.02 0.09 -0.04 2.88 3.01 3dpyA1 ASN 273 HB3 0.02 0.25 0.18 -0.04 2.79 3.20 3dpyA1 ASN 273 HD21 0.11 0.32 -0.02 -0.04 7.03 7.40 3dpyA1 ASN 273 HD22 0.07 0.10 -0.08 -0.04 7.74 7.79 3dpyA1 GLU 274 H -0.13 0.22 0.23 -0.55 8.60 8.37 3dpyA1 GLU 274 HA -0.53 0.10 0.31 -0.75 4.29 3.42 3dpyA1 GLU 274 HB2 -0.55 0.10 0.12 -0.04 2.09 1.72 3dpyA1 GLU 274 HB3 -0.16 -0.00 0.12 -0.04 1.99 1.89 3dpyA1 GLU 274 HG2 -0.15 -0.04 -0.10 -0.04 2.34 2.00 3dpyA1 GLU 274 HG3 -0.49 -0.01 0.05 -0.04 2.34 1.86 3dpyA1 SER 275 H -0.17 0.12 -0.16 -0.55 8.46 7.70 3dpyA1 SER 275 HA -0.25 0.06 0.33 -0.75 4.49 3.87 3dpyA1 SER 275 HB2 -0.31 0.07 0.02 -0.04 3.95 3.69 3dpyA1 SER 275 HB3 -0.88 0.03 -0.13 -0.04 3.93 2.91 3dpyA1 ALA 276 H -0.50 0.23 -0.25 -0.55 8.40 7.34 3dpyA1 ALA 276 HA -1.34 0.05 0.39 -0.75 4.34 2.68 3dpyA1 ALA 276 HB3 -0.49 0.08 0.01 -0.04 1.41 0.96 3dpyA1 TRP 277 H -0.08 0.29 -0.24 -0.55 7.97 7.40 3dpyA1 TRP 277 HA -0.08 0.05 0.42 -0.75 4.62 4.26 3dpyA1 TRP 277 HB2 -0.23 0.10 0.11 -0.04 3.23 3.17 3dpyA1 TRP 277 HB3 0.06 -0.03 -0.04 -0.04 3.23 3.18 3dpyA1 TRP 277 HD1 -0.25 0.29 -0.09 -0.04 7.22 7.13 3dpyA1 TRP 277 HE1 -0.08 0.53 0.11 -0.04 10.20 10.71 3dpyA1 TRP 277 HE3 0.08 -0.04 -0.04 -0.04 7.59 7.54 3dpyA1 TRP 277 HZ2 -0.08 0.16 -0.01 -0.04 7.44 7.47 3dpyA1 TRP 277 HZ3 -0.43 -0.02 -0.03 -0.04 7.13 6.60 3dpyA1 TRP 277 HH2 -0.13 0.04 -0.01 -0.04 7.19 7.05 3dpyA1 ASN 278 H -0.02 0.52 -0.17 -0.55 8.53 8.32 3dpyA1 ASN 278 HA 0.08 0.03 0.42 -0.75 4.76 4.55 3dpyA1 ASN 278 HB2 -0.07 0.09 0.09 -0.04 2.88 2.95 3dpyA1 ASN 278 HB3 -0.01 -0.03 0.01 -0.04 2.79 2.73 3dpyA1 ASN 278 HD21 -0.03 -0.05 -0.07 -0.04 7.03 6.85 3dpyA1 ASN 278 HD22 -0.04 -0.03 -0.07 -0.04 7.74 7.55 3dpyA1 TYR 279 H -0.09 0.45 -0.25 -0.55 8.29 7.85 3dpyA1 TYR 279 HA -0.00 0.04 0.45 -0.75 4.56 4.30 3dpyA1 TYR 279 HB2 -0.15 0.03 0.07 -0.04 3.06 2.97 3dpyA1 TYR 279 HB3 -0.33 0.10 0.14 -0.04 2.98 2.85 3dpyA1 TYR 279 HD2 0.24 0.02 -0.06 -0.04 7.15 7.31 3dpyA1 TYR 279 HE2 0.32 -0.01 -0.08 -0.04 6.85 7.04 3dpyA1 LEU 280 H -0.03 0.58 -0.12 -0.55 8.37 8.26 3dpyA1 LEU 280 HA -0.13 0.01 0.37 -0.75 4.35 3.84 3dpyA1 LEU 280 HB2 -0.21 0.08 0.08 -0.04 1.64 1.55 3dpyA1 LEU 280 HB3 0.03 0.11 0.10 -0.04 1.64 1.84 3dpyA1 LEU 280 HG -0.05 -0.03 -0.14 -0.04 1.64 1.38 3dpyA1 LEU 280 HD13 -0.17 -0.02 0.00 -0.04 0.93 0.71 3dpyA1 LEU 280 HD23 -0.70 -0.00 -0.08 -0.04 0.89 0.06 3dpyA1 LYS 281 H 0.19 0.48 -0.27 -0.55 8.42 8.27 3dpyA1 LYS 281 HA 0.08 0.02 0.46 -0.75 4.32 4.12 3dpyA1 LYS 281 HB2 0.09 0.06 0.09 -0.04 1.87 2.07 3dpyA1 LYS 281 HB3 0.03 0.12 0.10 -0.04 1.79 2.00 3dpyA1 LYS 281 HG2 -0.09 -0.01 -0.14 -0.04 1.46 1.17 3dpyA1 LYS 281 HG3 -0.30 -0.05 0.02 -0.04 1.46 1.09 3dpyA1 LYS 281 HD2 -0.17 -0.01 -0.04 -0.04 1.69 1.43 3dpyA1 LYS 281 HD3 -0.05 0.01 -0.04 -0.04 1.68 1.56 3dpyA1 LYS 281 HE2 -0.19 -0.02 -0.03 -0.04 2.99 2.71 3dpyA1 LYS 281 HE3 -0.07 -0.01 -0.05 -0.04 2.99 2.82 3dpyA1 GLY 282 H -0.05 0.40 -0.32 -0.55 8.43 7.91 3dpyA1 GLY 282 HA2 -0.07 -0.01 0.25 -0.51 4.01 3.67 3dpyA1 GLY 282 HA3 -0.09 0.06 0.32 -0.51 4.01 3.80 3dpyA1 ILE 283 H -0.26 0.40 -0.27 -0.55 8.25 7.58 3dpyA1 ILE 283 HA -0.34 0.14 0.66 -0.75 4.18 3.89 3dpyA1 ILE 283 HB -0.56 -0.04 0.08 -0.04 1.89 1.33 3dpyA1 ILE 283 HG12 -0.41 0.23 0.08 -0.04 1.49 1.35 3dpyA1 ILE 283 HG13 -0.25 0.04 -0.19 -0.04 1.21 0.77 3dpyA1 ILE 283 HG23 -0.82 0.01 -0.05 -0.04 0.93 0.03 3dpyA1 ILE 283 HD13 -0.25 -0.03 -0.11 -0.04 0.88 0.45 3dpyA1 LEU 284 H -0.12 0.28 -0.26 -0.55 8.37 7.72 3dpyA1 LEU 284 HA -0.17 0.20 0.87 -0.75 4.35 4.51 3dpyA1 LEU 284 HB2 -0.05 0.08 0.03 -0.04 1.64 1.66 3dpyA1 LEU 284 HB3 -0.27 -0.03 0.03 -0.04 1.64 1.33 3dpyA1 LEU 284 HG -0.19 0.02 -0.08 -0.04 1.64 1.35 3dpyA1 LEU 284 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.75 3dpyA1 LEU 284 HD23 -0.55 0.01 -0.06 -0.04 0.89 0.24 3dpyA1 GLN 285 H -0.06 0.38 -0.06 -0.55 8.47 8.18 3dpyA1 GLN 285 HA 0.01 -0.01 0.30 -0.75 4.36 3.90 3dpyA1 GLN 285 HB2 -0.03 -0.05 0.06 -0.04 2.15 2.09 3dpyA1 GLN 285 HB3 -0.06 0.06 0.09 -0.04 2.02 2.07 3dpyA1 GLN 285 HG2 -0.05 0.13 0.05 -0.04 2.40 2.48 3dpyA1 GLN 285 HG3 -0.03 -0.01 -0.25 -0.04 2.39 2.07 3dpyA1 GLN 285 HE21 -0.04 -0.05 -0.07 -0.04 6.97 6.77 3dpyA1 GLN 285 HE22 -0.04 0.04 -0.04 -0.04 7.69 7.61 3dpyA1 ASP 286 H -0.02 0.15 -0.35 -0.55 8.40 7.63 3dpyA1 ASP 286 HA 0.01 0.08 0.38 -0.75 4.63 4.35 3dpyA1 ASP 286 HB2 -0.01 0.03 -0.00 -0.04 2.71 2.69 3dpyA1 ASP 286 HB3 0.02 0.03 -0.09 -0.04 2.70 2.62 3dpyA1 ARG 287 H 0.07 0.15 -0.29 -0.55 8.46 7.84 3dpyA1 ARG 287 HA 0.05 0.10 0.44 -0.75 4.34 4.17 3dpyA1 ARG 287 HB2 0.26 0.12 -0.01 -0.04 1.90 2.23 3dpyA1 ARG 287 HB3 0.08 -0.02 0.10 -0.04 1.80 1.92 3dpyA1 ARG 287 HG2 0.09 -0.05 -0.02 -0.04 1.67 1.65 3dpyA1 ARG 287 HG3 0.15 0.02 0.00 -0.04 1.67 1.81 3dpyA1 ARG 287 HD2 0.05 0.01 -0.18 -0.04 3.22 3.05 3dpyA1 ARG 287 HD3 0.06 -0.03 -0.07 -0.04 3.22 3.14 3dpyA1 GLY 288 H 0.08 0.08 -0.72 -0.55 8.43 7.33 3dpyA1 GLY 288 HA2 0.05 0.02 0.35 -0.51 4.01 3.92 3dpyA1 GLY 288 HA3 0.06 0.16 0.76 -0.51 4.01 4.47 3dpyA1 LEU 289 H 0.06 0.15 0.13 -0.55 8.37 8.17 3dpyA1 LEU 289 HA 0.21 0.20 0.47 -0.75 4.35 4.48 3dpyA1 LEU 289 HB2 0.04 0.01 0.09 -0.04 1.64 1.75 3dpyA1 LEU 289 HB3 0.10 -0.01 -0.03 -0.04 1.64 1.66 3dpyA1 LEU 289 HG -0.01 -0.01 -0.07 -0.04 1.64 1.51 3dpyA1 LEU 289 HD13 -0.17 0.03 -0.18 -0.04 0.93 0.57 3dpyA1 LEU 289 HD23 0.08 0.03 -0.15 -0.04 0.89 0.80 3dpyA1 SER 290 H 0.07 0.10 -0.10 -0.55 8.46 7.99 3dpyA1 SER 290 HA 0.07 0.08 0.32 -0.75 4.49 4.21 3dpyA1 SER 290 HB2 0.03 0.05 -0.01 -0.04 3.95 3.98 3dpyA1 SER 290 HB3 0.04 -0.03 -0.15 -0.04 3.93 3.76 3dpyA1 ARG 291 H 0.05 0.16 -0.75 -0.55 8.46 7.37 3dpyA1 ARG 291 HA -0.12 0.06 0.39 -0.75 4.34 3.92 3dpyA1 ARG 291 HB2 -0.09 0.03 -0.00 -0.04 1.90 1.80 3dpyA1 ARG 291 HB3 -0.34 0.18 -0.09 -0.04 1.80 1.51 3dpyA1 ARG 291 HG2 -0.48 -0.07 0.05 -0.04 1.67 1.13 3dpyA1 ARG 291 HG3 -0.18 -0.04 0.08 -0.04 1.67 1.49 3dpyA1 ARG 291 HD2 -0.09 -0.01 0.05 -0.04 3.22 3.12 3dpyA1 ARG 291 HD3 -0.10 0.17 -0.02 -0.04 3.22 3.23 3dpyA1 TYR 292 H 0.17 0.39 -0.64 -0.55 8.29 7.66 3dpyA1 TYR 292 HA 0.02 0.18 0.88 -0.75 4.56 4.88 3dpyA1 TYR 292 HB2 0.03 0.08 0.21 -0.04 3.06 3.34 3dpyA1 TYR 292 HB3 0.02 -0.13 0.09 -0.04 2.98 2.92 3dpyA1 TYR 292 HD2 0.02 0.01 0.00 -0.04 7.15 7.14 3dpyA1 TYR 292 HE2 0.01 0.06 -0.05 -0.04 6.85 6.83 3dpyA1 PRO 293 HA 0.06 0.09 0.28 -0.51 4.44 4.36 3dpyA1 PRO 293 HB2 0.03 -0.01 -0.01 -0.04 2.28 2.25 3dpyA1 PRO 293 HB3 0.02 0.12 0.07 -0.04 2.02 2.19 3dpyA1 PRO 293 HG2 0.02 -0.04 0.04 -0.04 2.03 2.02 3dpyA1 PRO 293 HG3 -0.00 0.09 0.05 -0.04 2.03 2.12 3dpyA1 PRO 293 HD2 0.02 0.05 0.18 -0.04 3.68 3.90 3dpyA1 PRO 293 HD3 -0.03 0.39 -0.15 -0.04 3.65 3.81 3dpyA1 ASN 294 H 0.07 0.18 -0.18 -0.55 8.53 8.05 3dpyA1 ASN 294 HA 0.03 0.10 0.51 -0.75 4.76 4.66 3dpyA1 ASN 294 HB2 0.06 0.02 0.03 -0.04 2.88 2.94 3dpyA1 ASN 294 HB3 0.03 0.02 -0.04 -0.04 2.79 2.76 3dpyA1 ASN 294 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 3dpyA1 ASN 294 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 3dpyA1 LEU 295 H 0.08 0.32 -0.34 -0.55 8.37 7.88 3dpyA1 LEU 295 HA -0.00 0.05 0.31 -0.75 4.35 3.95 3dpyA1 LEU 295 HB2 0.05 -0.02 0.07 -0.04 1.64 1.70 3dpyA1 LEU 295 HB3 0.10 0.26 0.16 -0.04 1.64 2.11 3dpyA1 LEU 295 HG 0.02 -0.04 -0.23 -0.04 1.64 1.34 3dpyA1 LEU 295 HD13 -0.13 -0.01 -0.04 -0.04 0.93 0.72 3dpyA1 LEU 295 HD23 0.15 0.02 -0.02 -0.04 0.89 0.99 3dpyA1 LEU 296 H 0.06 0.28 -0.16 -0.55 8.37 8.00 3dpyA1 LEU 296 HA 0.02 0.03 0.29 -0.75 4.35 3.93 3dpyA1 LEU 296 HB2 0.02 0.01 0.04 -0.04 1.64 1.68 3dpyA1 LEU 296 HB3 0.05 0.14 0.08 -0.04 1.64 1.87 3dpyA1 LEU 296 HG 0.06 0.01 -0.30 -0.04 1.64 1.37 3dpyA1 LEU 296 HD13 -0.12 -0.02 -0.01 -0.04 0.93 0.74 3dpyA1 LEU 296 HD23 0.15 0.01 -0.05 -0.04 0.89 0.96 3dpyA1 ASN 297 H 0.03 0.24 -0.34 -0.55 8.53 7.92 3dpyA1 ASN 297 HA 0.03 0.06 0.44 -0.75 4.76 4.54 3dpyA1 ASN 297 HB2 0.02 0.11 0.11 -0.04 2.88 3.08 3dpyA1 ASN 297 HB3 0.02 -0.01 -0.00 -0.04 2.79 2.77 3dpyA1 ASN 297 HD21 0.04 -0.02 0.01 -0.04 7.03 7.02 3dpyA1 ASN 297 HD22 0.03 0.06 0.09 -0.04 7.74 7.88 3dpyA1 GLN 298 H 0.01 0.50 -0.08 -0.55 8.47 8.35 3dpyA1 GLN 298 HA 0.00 0.03 0.39 -0.75 4.36 4.03 3dpyA1 GLN 298 HB2 -0.03 0.08 0.11 -0.04 2.15 2.28 3dpyA1 GLN 298 HB3 -0.03 -0.03 0.03 -0.04 2.02 1.94 3dpyA1 GLN 298 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.34 3dpyA1 GLN 298 HG3 0.00 0.10 0.06 -0.04 2.39 2.52 3dpyA1 GLN 298 HE21 0.00 -0.03 -0.07 -0.04 6.97 6.84 3dpyA1 GLN 298 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 3dpyA1 LEU 299 H -0.00 0.47 -0.30 -0.55 8.37 8.00 3dpyA1 LEU 299 HA 0.01 0.09 0.62 -0.75 4.35 4.32 3dpyA1 LEU 299 HB2 0.02 0.13 0.05 -0.04 1.64 1.79 3dpyA1 LEU 299 HB3 0.07 -0.05 -0.00 -0.04 1.64 1.62 3dpyA1 LEU 299 HG -0.09 0.18 -0.05 -0.04 1.64 1.64 3dpyA1 LEU 299 HD13 -0.18 -0.02 -0.11 -0.04 0.93 0.57 3dpyA1 LEU 299 HD23 -0.16 -0.01 -0.07 -0.04 0.89 0.62 3dpyA1 LEU 300 H 0.03 0.36 -0.22 -0.55 8.37 7.99 3dpyA1 LEU 300 HA 0.04 0.03 0.49 -0.75 4.35 4.15 3dpyA1 LEU 300 HB2 0.04 0.15 0.19 -0.04 1.64 1.98 3dpyA1 LEU 300 HB3 0.04 -0.05 0.09 -0.04 1.64 1.68 3dpyA1 LEU 300 HG 0.04 0.05 0.04 -0.04 1.64 1.73 3dpyA1 LEU 300 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.89 3dpyA1 LEU 300 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 3dpyA1 ASP 301 H 0.03 0.22 -0.53 -0.55 8.40 7.57 3dpyA1 ASP 301 HA 0.03 0.07 0.57 -0.75 4.63 4.54 3dpyA1 ASP 301 HB2 0.02 0.25 0.11 -0.04 2.71 3.04 3dpyA1 ASP 301 HB3 0.03 -0.04 -0.00 -0.04 2.70 2.65 3dpyA1 LEU 302 H 0.06 0.32 -0.38 -0.55 8.37 7.82 3dpyA1 LEU 302 HA 0.16 0.08 0.59 -0.75 4.35 4.42 3dpyA1 LEU 302 HB2 0.12 0.11 0.01 -0.04 1.64 1.84 3dpyA1 LEU 302 HB3 0.20 -0.02 0.09 -0.04 1.64 1.87 3dpyA1 LEU 302 HG 0.02 0.12 0.04 -0.04 1.64 1.78 3dpyA1 LEU 302 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.79 3dpyA1 LEU 302 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 3dpyA1 GLN 303 H 0.05 0.21 -0.62 -0.55 8.47 7.56 3dpyA1 GLN 303 HA 0.03 -0.02 0.27 -0.75 4.36 3.89 3dpyA1 GLN 303 HB2 0.03 0.22 0.07 -0.04 2.15 2.42 3dpyA1 GLN 303 HB3 0.01 -0.06 -0.06 -0.04 2.02 1.88 3dpyA1 GLN 303 HG2 0.03 0.03 0.05 -0.04 2.40 2.47 3dpyA1 GLN 303 HG3 0.03 0.02 0.09 -0.04 2.39 2.49 3dpyA1 GLN 303 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 3dpyA1 GLN 303 HE22 0.03 0.02 -0.00 -0.04 7.69 7.69 3dpyA1 PRO 304 HA -0.00 0.14 0.58 -0.51 4.44 4.66 3dpyA1 PRO 304 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.23 3dpyA1 PRO 304 HB3 -0.00 -0.00 0.03 -0.04 2.02 2.01 3dpyA1 PRO 304 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 3dpyA1 PRO 304 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 3dpyA1 PRO 304 HD2 0.03 -0.09 -0.17 -0.04 3.68 3.42 3dpyA1 PRO 304 HD3 0.03 0.17 -0.18 -0.04 3.65 3.63 3dpyA1 SER 305 H -0.01 0.14 -0.06 -0.55 8.46 7.99 3dpyA1 SER 305 HA -0.11 0.13 0.48 -0.75 4.49 4.23 3dpyA1 SER 305 HB2 -0.33 0.02 0.07 -0.04 3.95 3.67 3dpyA1 SER 305 HB3 -0.10 -0.04 0.06 -0.04 3.93 3.81 3dpyA1 HIS 306 H 0.05 0.44 -0.10 -0.55 8.41 8.26 3dpyA1 HIS 306 HA 0.03 0.22 0.94 -0.75 4.63 5.06 3dpyA1 HIS 306 HB2 0.04 -0.06 0.14 -0.04 3.26 3.34 3dpyA1 HIS 306 HB3 0.05 0.00 0.17 -0.04 3.20 3.38 3dpyA1 HIS 306 HD2 0.03 0.08 0.08 -0.04 6.97 7.10 3dpyA1 HIS 306 HE1 0.00 -0.06 -0.03 -0.04 7.75 7.62 3dpyA1 SER 307 H 0.02 0.17 -0.30 -0.55 8.46 7.81 3dpyA1 SER 307 HA 0.01 -0.01 0.42 -0.75 4.49 4.15 3dpyA1 SER 307 HB2 0.01 0.43 0.13 -0.04 3.95 4.48 3dpyA1 SER 307 HB3 0.01 -0.05 0.02 -0.04 3.93 3.88 3dpyA1 SER 308 H -0.10 0.18 0.25 -0.55 8.46 8.24 3dpyA1 SER 308 HA -0.02 0.20 0.47 -0.75 4.49 4.39 3dpyA1 SER 308 HB2 -0.12 -0.02 0.13 -0.04 3.95 3.90 3dpyA1 SER 308 HB3 -0.39 0.28 -0.22 -0.04 3.93 3.55 3dpyA1 PRO 309 HA -0.22 0.08 0.53 -0.51 4.44 4.31 3dpyA1 PRO 309 HB2 -0.57 0.00 -0.00 -0.04 2.28 1.68 3dpyA1 PRO 309 HB3 -0.22 0.08 0.05 -0.04 2.02 1.89 3dpyA1 PRO 309 HG2 -0.18 0.06 0.14 -0.04 2.03 2.01 3dpyA1 PRO 309 HG3 -0.11 0.16 0.14 -0.04 2.03 2.17 3dpyA1 PRO 309 HD2 -0.04 0.12 0.24 -0.04 3.68 3.97 3dpyA1 PRO 309 HD3 0.05 0.21 0.18 -0.04 3.65 4.04 3dpyA1 TYR 310 H -0.42 0.18 -0.28 -0.55 8.29 7.21 3dpyA1 TYR 310 HA -0.24 0.11 0.55 -0.75 4.56 4.23 3dpyA1 TYR 310 HB2 -1.41 0.13 -0.01 -0.04 3.06 1.73 3dpyA1 TYR 310 HB3 -0.74 -0.00 0.01 -0.04 2.98 2.21 3dpyA1 TYR 310 HD2 -0.15 0.05 -0.01 -0.04 7.15 7.00 3dpyA1 TYR 310 HE2 0.04 0.07 0.02 -0.04 6.85 6.94 3dpyA1 LEU 311 H -0.58 0.18 -0.19 -0.55 8.37 7.24 3dpyA1 LEU 311 HA -0.75 0.09 0.51 -0.75 4.35 3.45 3dpyA1 LEU 311 HB2 -0.31 0.10 0.11 -0.04 1.64 1.50 3dpyA1 LEU 311 HB3 -0.17 0.01 0.14 -0.04 1.64 1.58 3dpyA1 LEU 311 HG 0.16 -0.08 0.02 -0.04 1.64 1.70 3dpyA1 LEU 311 HD13 0.24 0.08 -0.09 -0.04 0.93 1.12 3dpyA1 LEU 311 HD23 0.01 0.01 -0.25 -0.04 0.89 0.61 3dpyA1 ILE 312 H -0.22 0.35 -0.15 -0.55 8.25 7.69 3dpyA1 ILE 312 HA -0.09 0.07 0.37 -0.75 4.18 3.78 3dpyA1 ILE 312 HB -0.25 0.09 0.04 -0.04 1.89 1.73 3dpyA1 ILE 312 HG12 -0.16 0.22 0.15 -0.04 1.49 1.66 3dpyA1 ILE 312 HG13 -0.15 -0.01 -0.00 -0.04 1.21 1.00 3dpyA1 ILE 312 HG23 -0.20 -0.00 -0.03 -0.04 0.93 0.66 3dpyA1 ILE 312 HD13 -0.08 0.00 -0.02 -0.04 0.88 0.75 3dpyA1 ALA 313 H -0.14 0.27 -0.41 -0.55 8.40 7.57 3dpyA1 ALA 313 HA -0.07 0.05 0.41 -0.75 4.34 3.97 3dpyA1 ALA 313 HB3 0.28 0.05 0.08 -0.04 1.41 1.77 3dpyA1 PHE 314 H 0.11 0.42 -0.30 -0.55 8.34 8.01 3dpyA1 PHE 314 HA 0.09 0.02 0.39 -0.75 4.62 4.37 3dpyA1 PHE 314 HB2 0.08 0.19 0.17 -0.04 3.15 3.56 3dpyA1 PHE 314 HB3 0.13 0.08 0.06 -0.04 3.06 3.28 3dpyA1 PHE 314 HD2 0.27 -0.01 -0.12 -0.04 7.28 7.38 3dpyA1 PHE 314 HE2 0.08 0.02 -0.09 -0.04 7.38 7.35 3dpyA1 PHE 314 HZ -0.01 0.07 -0.25 -0.04 7.32 7.09 3dpyA1 LEU 315 H 0.08 0.53 -0.19 -0.55 8.37 8.24 3dpyA1 LEU 315 HA -0.13 -0.01 0.38 -0.75 4.35 3.85 3dpyA1 LEU 315 HB2 -0.05 0.15 0.09 -0.04 1.64 1.79 3dpyA1 LEU 315 HB3 -0.24 -0.05 0.00 -0.04 1.64 1.31 3dpyA1 LEU 315 HG 0.02 0.25 0.04 -0.04 1.64 1.90 3dpyA1 LEU 315 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 3dpyA1 LEU 315 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.73 3dpyA1 VAL 316 H -0.00 0.39 -0.38 -0.55 8.24 7.70 3dpyA1 VAL 316 HA 0.16 0.01 0.45 -0.75 4.13 3.99 3dpyA1 VAL 316 HB 0.15 0.18 0.11 -0.04 2.12 2.53 3dpyA1 VAL 316 HG13 0.21 -0.03 -0.08 -0.04 0.97 1.02 3dpyA1 VAL 316 HG23 -0.10 0.08 0.01 -0.04 0.95 0.91 3dpyA1 ASP 317 H 0.02 0.42 -0.24 -0.55 8.40 8.04 3dpyA1 ASP 317 HA 0.03 0.03 0.45 -0.75 4.63 4.40 3dpyA1 ASP 317 HB2 -0.27 0.16 0.18 -0.04 2.71 2.74 3dpyA1 ASP 317 HB3 -0.17 -0.06 0.00 -0.04 2.70 2.43 3dpyA1 ILE 318 H -0.06 0.54 -0.14 -0.55 8.25 8.04 3dpyA1 ILE 318 HA 0.01 -0.02 0.44 -0.75 4.18 3.85 3dpyA1 ILE 318 HB -0.22 0.11 0.12 -0.04 1.89 1.86 3dpyA1 ILE 318 HG12 0.17 -0.04 -0.06 -0.04 1.49 1.51 3dpyA1 ILE 318 HG13 0.18 0.24 -0.01 -0.04 1.21 1.58 3dpyA1 ILE 318 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.70 3dpyA1 ILE 318 HD13 0.18 -0.02 -0.14 -0.04 0.88 0.85 3dpyA1 TYR 319 H -0.18 0.63 -0.08 -0.55 8.29 8.11 3dpyA1 TYR 319 HA 0.01 0.01 0.41 -0.75 4.56 4.23 3dpyA1 TYR 319 HB2 0.02 0.10 0.09 -0.04 3.06 3.23 3dpyA1 TYR 319 HB3 -0.00 -0.03 -0.04 -0.04 2.98 2.87 3dpyA1 TYR 319 HD2 0.01 -0.05 -0.09 -0.04 7.15 6.98 3dpyA1 TYR 319 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.70 3dpyA1 GLU 320 H 0.10 0.40 -0.44 -0.55 8.60 8.12 3dpyA1 GLU 320 HA 0.06 0.02 0.33 -0.75 4.29 3.94 3dpyA1 GLU 320 HB2 0.09 0.23 0.16 -0.04 2.09 2.53 3dpyA1 GLU 320 HB3 0.05 0.10 0.13 -0.04 1.99 2.23 3dpyA1 GLU 320 HG2 0.07 -0.00 -0.11 -0.04 2.34 2.25 3dpyA1 GLU 320 HG3 0.09 -0.03 0.01 -0.04 2.34 2.37 3dpyA1 ASP 321 H 0.03 0.44 -0.18 -0.55 8.40 8.14 3dpyA1 ASP 321 HA 0.02 0.10 0.50 -0.75 4.63 4.50 3dpyA1 ASP 321 HB2 0.02 0.07 0.15 -0.04 2.71 2.92 3dpyA1 ASP 321 HB3 0.03 0.04 0.15 -0.04 2.70 2.88 3dpyA1 MET 322 H 0.05 0.46 -0.25 -0.55 8.47 8.18 3dpyA1 MET 322 HA 0.02 0.05 0.40 -0.75 4.52 4.23 3dpyA1 MET 322 HB2 0.11 0.07 0.16 -0.04 2.15 2.45 3dpyA1 MET 322 HB3 0.05 -0.04 -0.09 -0.04 2.03 1.90 3dpyA1 MET 322 HG2 0.06 0.00 0.01 -0.04 2.63 2.66 3dpyA1 MET 322 HG3 0.07 0.03 0.01 -0.04 2.56 2.63 3dpyA1 MET 322 HE3 0.10 -0.01 -0.03 -0.04 2.10 2.12 3dpyA1 LEU 323 H -0.07 0.53 -0.29 -0.55 8.37 7.99 3dpyA1 LEU 323 HA -0.19 -0.02 0.30 -0.75 4.35 3.69 3dpyA1 LEU 323 HB2 -0.37 0.13 0.06 -0.04 1.64 1.43 3dpyA1 LEU 323 HB3 -1.15 0.00 0.02 -0.04 1.64 0.47 3dpyA1 LEU 323 HG -0.10 -0.04 -0.10 -0.04 1.64 1.36 3dpyA1 LEU 323 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.66 3dpyA1 LEU 323 HD23 -0.10 -0.05 -0.05 -0.04 0.89 0.65 3dpyA1 GLU 324 H -0.08 0.17 -0.58 -0.55 8.60 7.56 3dpyA1 GLU 324 HA 0.05 0.10 0.62 -0.75 4.29 4.31 3dpyA1 GLU 324 HB2 0.03 0.09 0.14 -0.04 2.09 2.30 3dpyA1 GLU 324 HB3 0.02 0.03 0.02 -0.04 1.99 2.02 3dpyA1 GLU 324 HG2 0.05 -0.04 -0.00 -0.04 2.34 2.30 3dpyA1 GLU 324 HG3 0.07 -0.01 0.07 -0.04 2.34 2.43 3dpyA1 ASN 325 H -0.02 0.38 -0.21 -0.55 8.53 8.14 3dpyA1 ASN 325 HA 0.00 0.10 0.74 -0.75 4.76 4.85 3dpyA1 ASN 325 HB2 -0.00 0.01 0.14 -0.04 2.88 2.98 3dpyA1 ASN 325 HB3 -0.00 -0.01 0.16 -0.04 2.79 2.89 3dpyA1 ASN 325 HD21 0.02 -0.06 -0.00 -0.04 7.03 6.94 3dpyA1 ASN 325 HD22 0.01 -0.06 -0.03 -0.04 7.74 7.61 3dpyA1 GLN 326 H -0.01 0.25 -0.53 -0.55 8.47 7.64 3dpyA1 GLN 326 HA -0.02 -0.02 0.29 -0.75 4.36 3.85 3dpyA1 GLN 326 HB2 0.00 -0.01 0.00 -0.04 2.15 2.10 3dpyA1 GLN 326 HB3 -0.00 -0.02 -0.04 -0.04 2.02 1.92 3dpyA1 GLN 326 HG2 0.00 -0.06 0.00 -0.04 2.40 2.30 3dpyA1 GLN 326 HG3 -0.00 -0.01 0.08 -0.04 2.39 2.42 3dpyA1 GLN 326 HE21 0.02 0.01 0.04 -0.04 6.97 6.99 3dpyA1 GLN 326 HE22 0.01 -0.03 0.02 -0.04 7.69 7.64 3dpyA1 CYS 327 H -0.02 0.08 0.04 -0.55 8.50 8.05 3dpyA1 CYS 327 HA -0.00 0.18 0.71 -0.75 4.58 4.71 3dpyA1 CYS 327 HB2 0.01 -0.19 0.18 -0.04 2.97 2.92 3dpyA1 CYS 327 HB3 0.00 0.24 -0.12 -0.04 2.97 3.05 3dpyA1 ASP 328 H 0.00 0.15 0.11 -0.55 8.40 8.12 3dpyA1 ASP 328 HA -0.00 0.02 0.42 -0.75 4.63 4.32 3dpyA1 ASP 328 HB2 0.01 0.02 0.11 -0.04 2.71 2.80 3dpyA1 ASP 328 HB3 0.00 -0.02 0.04 -0.04 2.70 2.69 3dpyA1 ASN 329 H -0.01 0.14 0.20 -0.55 8.53 8.31 3dpyA1 ASN 329 HA -0.01 0.04 0.43 -0.75 4.76 4.46 3dpyA1 ASN 329 HB2 -0.02 0.24 0.16 -0.04 2.88 3.22 3dpyA1 ASN 329 HB3 -0.03 -0.20 0.25 -0.04 2.79 2.77 3dpyA1 ASN 329 HD21 -0.00 0.05 -0.06 -0.04 7.03 6.98 3dpyA1 ASN 329 HD22 -0.01 0.08 -0.19 -0.04 7.74 7.59 3dpyA1 LYS 330 H -0.01 0.18 0.06 -0.55 8.42 8.09 3dpyA1 LYS 330 HA -0.03 0.14 0.34 -0.75 4.32 4.01 3dpyA1 LYS 330 HB2 -0.01 0.10 0.14 -0.04 1.87 2.06 3dpyA1 LYS 330 HB3 -0.01 0.00 0.18 -0.04 1.79 1.92 3dpyA1 LYS 330 HG2 -0.02 0.04 0.15 -0.04 1.46 1.59 3dpyA1 LYS 330 HG3 -0.04 -0.05 0.06 -0.04 1.46 1.40 3dpyA1 LYS 330 HD2 0.00 -0.03 0.09 -0.04 1.69 1.70 3dpyA1 LYS 330 HD3 0.02 -0.02 0.09 -0.04 1.68 1.73 3dpyA1 LYS 330 HE2 0.05 0.03 0.13 -0.04 2.99 3.15 3dpyA1 LYS 330 HE3 -0.01 0.06 0.10 -0.04 2.99 3.10 3dpyA1 GLU 331 H -0.03 -0.03 -0.67 -0.55 8.60 7.32 3dpyA1 GLU 331 HA -0.02 0.22 0.57 -0.75 4.29 4.31 3dpyA1 GLU 331 HB2 -0.01 0.11 -0.22 -0.04 2.09 1.93 3dpyA1 GLU 331 HB3 -0.02 -0.03 -0.07 -0.04 1.99 1.83 3dpyA1 GLU 331 HG2 -0.02 -0.06 0.12 -0.04 2.34 2.34 3dpyA1 GLU 331 HG3 -0.01 0.01 0.14 -0.04 2.34 2.44 3dpyA1 ASP 332 H -0.04 0.03 0.08 -0.55 8.40 7.92 3dpyA1 ASP 332 HA -0.05 0.13 0.64 -0.75 4.63 4.59 3dpyA1 ASP 332 HB2 -0.03 0.01 0.14 -0.04 2.71 2.79 3dpyA1 ASP 332 HB3 -0.04 0.05 0.21 -0.04 2.70 2.87 3dpyA1 ILE 333 H -0.08 0.39 0.10 -0.55 8.25 8.11 3dpyA1 ILE 333 HA -0.31 0.08 0.47 -0.75 4.18 3.66 3dpyA1 ILE 333 HB -0.09 0.05 0.06 -0.04 1.89 1.87 3dpyA1 ILE 333 HG12 -0.06 0.11 0.17 -0.04 1.49 1.67 3dpyA1 ILE 333 HG13 -0.01 0.07 -0.00 -0.04 1.21 1.23 3dpyA1 ILE 333 HG23 -0.15 0.00 -0.11 -0.04 0.93 0.64 3dpyA1 ILE 333 HD13 -0.07 -0.02 -0.02 -0.04 0.88 0.73 3dpyA1 LEU 334 H -0.08 0.07 -0.38 -0.55 8.37 7.43 3dpyA1 LEU 334 HA -0.06 0.09 0.38 -0.75 4.35 4.01 3dpyA1 LEU 334 HB2 -0.01 0.15 -0.01 -0.04 1.64 1.73 3dpyA1 LEU 334 HB3 -0.03 0.08 0.06 -0.04 1.64 1.71 3dpyA1 LEU 334 HG -0.01 -0.10 -0.27 -0.04 1.64 1.21 3dpyA1 LEU 334 HD13 0.06 0.02 -0.19 -0.04 0.93 0.78 3dpyA1 LEU 334 HD23 0.00 0.06 -0.07 -0.04 0.89 0.84 3dpyA1 ASN 335 H -0.07 0.40 -0.22 -0.55 8.53 8.09 3dpyA1 ASN 335 HA -0.05 0.01 0.37 -0.75 4.76 4.34 3dpyA1 ASN 335 HB2 -0.07 0.12 0.15 -0.04 2.88 3.04 3dpyA1 ASN 335 HB3 -0.05 -0.02 0.01 -0.04 2.79 2.69 3dpyA1 ASN 335 HD21 -0.03 -0.04 0.02 -0.04 7.03 6.94 3dpyA1 ASN 335 HD22 -0.04 -0.03 0.06 -0.04 7.74 7.69 3dpyA1 LYS 336 H -0.18 0.40 -0.28 -0.55 8.42 7.82 3dpyA1 LYS 336 HA -0.10 0.02 0.44 -0.75 4.32 3.93 3dpyA1 LYS 336 HB2 -0.52 0.14 0.17 -0.04 1.87 1.62 3dpyA1 LYS 336 HB3 -0.49 -0.03 -0.03 -0.04 1.79 1.20 3dpyA1 LYS 336 HG2 -0.09 -0.03 0.04 -0.04 1.46 1.34 3dpyA1 LYS 336 HG3 -0.13 0.02 0.05 -0.04 1.46 1.36 3dpyA1 LYS 336 HD2 -0.15 -0.01 -0.08 -0.04 1.69 1.41 3dpyA1 LYS 336 HD3 -0.41 0.00 0.00 -0.04 1.68 1.24 3dpyA1 LYS 336 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 3dpyA1 LYS 336 HE3 0.05 -0.00 -0.02 -0.04 2.99 2.98 3dpyA1 ALA 337 H -0.18 0.41 -0.34 -0.55 8.40 7.75 3dpyA1 ALA 337 HA 0.12 0.02 0.39 -0.75 4.34 4.11 3dpyA1 ALA 337 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 3dpyA1 LEU 338 H -0.03 0.66 0.05 -0.55 8.37 8.50 3dpyA1 LEU 338 HA -0.00 0.01 0.45 -0.75 4.35 4.05 3dpyA1 LEU 338 HB2 -0.03 0.06 0.07 -0.04 1.64 1.70 3dpyA1 LEU 338 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.59 3dpyA1 LEU 338 HG -0.01 0.16 0.01 -0.04 1.64 1.76 3dpyA1 LEU 338 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.77 3dpyA1 LEU 338 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 3dpyA1 GLU 339 H -0.04 0.52 -0.28 -0.55 8.60 8.25 3dpyA1 GLU 339 HA -0.04 0.02 0.47 -0.75 4.29 3.99 3dpyA1 GLU 339 HB2 -0.04 0.04 0.11 -0.04 2.09 2.16 3dpyA1 GLU 339 HB3 -0.04 0.18 0.15 -0.04 1.99 2.24 3dpyA1 GLU 339 HG2 -0.04 -0.06 -0.24 -0.04 2.34 1.97 3dpyA1 GLU 339 HG3 -0.03 -0.03 0.01 -0.04 2.34 2.24 3dpyA1 LEU 340 H -0.03 0.44 -0.16 -0.55 8.37 8.07 3dpyA1 LEU 340 HA -0.10 0.01 0.49 -0.75 4.35 3.99 3dpyA1 LEU 340 HB2 -0.02 0.11 0.15 -0.04 1.64 1.84 3dpyA1 LEU 340 HB3 -0.12 -0.05 0.04 -0.04 1.64 1.46 3dpyA1 LEU 340 HG 0.02 0.20 0.11 -0.04 1.64 1.93 3dpyA1 LEU 340 HD13 0.14 -0.01 -0.04 -0.04 0.93 0.98 3dpyA1 LEU 340 HD23 -0.04 -0.03 0.00 -0.04 0.89 0.79 3dpyA1 CYS 341 H -0.08 0.59 -0.16 -0.55 8.50 8.31 3dpyA1 CYS 341 HA -0.35 -0.01 0.50 -0.75 4.58 3.98 3dpyA1 CYS 341 HB2 -0.01 0.10 0.21 -0.04 2.97 3.23 3dpyA1 CYS 341 HB3 0.06 0.07 0.06 -0.04 2.97 3.12 3dpyA1 GLU 342 H -0.07 0.47 -0.28 -0.55 8.60 8.18 3dpyA1 GLU 342 HA -0.02 0.04 0.46 -0.75 4.29 4.01 3dpyA1 GLU 342 HB2 -0.02 0.11 0.12 -0.04 2.09 2.26 3dpyA1 GLU 342 HB3 -0.04 0.09 0.10 -0.04 1.99 2.10 3dpyA1 GLU 342 HG2 -0.02 0.00 -0.02 -0.04 2.34 2.26 3dpyA1 GLU 342 HG3 -0.02 -0.03 -0.09 -0.04 2.34 2.15 3dpyA1 ILE 343 H -0.10 0.56 -0.05 -0.55 8.25 8.11 3dpyA1 ILE 343 HA -0.07 0.05 0.47 -0.75 4.18 3.88 3dpyA1 ILE 343 HB -0.13 0.10 0.15 -0.04 1.89 1.97 3dpyA1 ILE 343 HG12 -0.05 -0.04 0.04 -0.04 1.49 1.40 3dpyA1 ILE 343 HG13 -0.06 0.26 0.10 -0.04 1.21 1.47 3dpyA1 ILE 343 HG23 -0.09 -0.03 -0.07 -0.04 0.93 0.70 3dpyA1 ILE 343 HD13 -0.05 -0.01 -0.03 -0.04 0.88 0.74 3dpyA1 LEU 344 H -0.28 0.49 -0.40 -0.55 8.37 7.63 3dpyA1 LEU 344 HA -0.26 -0.12 0.53 -0.75 4.35 3.74 3dpyA1 LEU 344 HB2 -0.95 0.18 0.17 -0.04 1.64 1.00 3dpyA1 LEU 344 HB3 -1.24 -0.03 -0.03 -0.04 1.64 0.30 3dpyA1 LEU 344 HG -0.51 0.11 0.02 -0.04 1.64 1.22 3dpyA1 LEU 344 HD13 -1.55 -0.02 -0.17 -0.04 0.93 -0.85 3dpyA1 LEU 344 HD23 -0.39 -0.04 -0.02 -0.04 0.89 0.40 3dpyA1 ALA 345 H -0.11 0.67 -0.01 -0.55 8.40 8.40 3dpyA1 ALA 345 HA 0.18 0.02 0.25 -0.75 4.34 4.04 3dpyA1 ALA 345 HB3 0.14 -0.01 0.05 -0.04 1.41 1.55 3dpyA1 LYS 346 H -0.03 0.18 -0.59 -0.55 8.42 7.42 3dpyA1 LYS 346 HA 0.01 0.18 0.97 -0.75 4.32 4.73 3dpyA1 LYS 346 HB2 -0.02 0.20 0.03 -0.04 1.87 2.04 3dpyA1 LYS 346 HB3 -0.01 -0.05 0.00 -0.04 1.79 1.70 3dpyA1 LYS 346 HG2 0.01 -0.04 -0.30 -0.04 1.46 1.09 3dpyA1 LYS 346 HG3 -0.00 -0.04 -0.06 -0.04 1.46 1.32 3dpyA1 LYS 346 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 3dpyA1 LYS 346 HD3 0.01 0.06 0.05 -0.04 1.68 1.76 3dpyA1 LYS 346 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 3dpyA1 LYS 346 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 3dpyA1 GLU 347 H -0.05 0.25 -0.09 -0.55 8.60 8.17 3dpyA1 GLU 347 HA -0.02 0.21 1.05 -0.75 4.29 4.78 3dpyA1 GLU 347 HB2 -0.03 -0.01 -0.09 -0.04 2.09 1.91 3dpyA1 GLU 347 HB3 -0.05 0.07 0.22 -0.04 1.99 2.18 3dpyA1 GLU 347 HG2 -0.03 -0.01 -0.25 -0.04 2.34 2.01 3dpyA1 GLU 347 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.30 3dpyA1 LYS 348 H -0.09 0.59 0.33 -0.55 8.42 8.70 3dpyA1 LYS 348 HA -0.06 0.13 0.35 -0.75 4.32 3.99 3dpyA1 LYS 348 HB2 -0.15 -0.02 0.02 -0.04 1.87 1.68 3dpyA1 LYS 348 HB3 -0.11 -0.05 0.07 -0.04 1.79 1.66 3dpyA1 LYS 348 HG2 -0.08 0.01 0.01 -0.04 1.46 1.35 3dpyA1 LYS 348 HG3 -0.10 -0.01 -0.05 -0.04 1.46 1.25 3dpyA1 LYS 348 HD2 -0.06 -0.03 -0.04 -0.04 1.69 1.52 3dpyA1 LYS 348 HD3 -0.05 0.03 -0.06 -0.04 1.68 1.57 3dpyA1 LYS 348 HE2 -0.05 -0.00 -0.03 -0.04 2.99 2.87 3dpyA1 LYS 348 HE3 -0.05 -0.00 -0.05 -0.04 2.99 2.85 3dpyA1 ASP 349 H -0.05 0.46 -0.07 -0.55 8.40 8.19 3dpyA1 ASP 349 HA 0.01 0.11 0.76 -0.75 4.63 4.76 3dpyA1 ASP 349 HB2 -0.06 0.00 -0.22 -0.04 2.71 2.39 3dpyA1 ASP 349 HB3 0.12 -0.00 0.08 -0.04 2.70 2.86 3dpyA1 THR 350 H 0.03 0.26 -0.11 -0.55 8.28 7.91 3dpyA1 THR 350 HA 0.09 0.20 0.19 -0.75 4.39 4.12 3dpyA1 THR 350 HB 0.04 0.01 0.00 -0.04 4.32 4.33 3dpyA1 THR 350 HG23 0.01 0.05 -0.33 -0.04 1.22 0.91 3dpyA1 ILE 351 H 0.05 0.10 -0.23 -0.55 8.25 7.62 3dpyA1 ILE 351 HA 0.03 0.10 0.41 -0.75 4.18 3.98 3dpyA1 ILE 351 HB 0.02 0.02 0.08 -0.04 1.89 1.97 3dpyA1 ILE 351 HG12 0.01 0.01 0.01 -0.04 1.49 1.47 3dpyA1 ILE 351 HG13 0.01 -0.00 0.06 -0.04 1.21 1.24 3dpyA1 ILE 351 HG23 0.04 -0.00 -0.10 -0.04 0.93 0.82 3dpyA1 ILE 351 HD13 0.01 0.01 0.05 -0.04 0.88 0.91 3dpyA1 ARG 352 H 0.15 0.32 -0.48 -0.55 8.46 7.91 3dpyA1 ARG 352 HA 0.01 0.17 0.85 -0.75 4.34 4.62 3dpyA1 ARG 352 HB2 0.22 0.12 0.04 -0.04 1.90 2.24 3dpyA1 ARG 352 HB3 -0.22 -0.11 0.19 -0.04 1.80 1.62 3dpyA1 ARG 352 HG2 -0.20 -0.01 0.03 -0.04 1.67 1.45 3dpyA1 ARG 352 HG3 -0.04 0.02 -0.17 -0.04 1.67 1.43 3dpyA1 ARG 352 HD2 -0.16 -0.00 -0.01 -0.04 3.22 3.00 3dpyA1 ARG 352 HD3 -0.18 0.02 -0.03 -0.04 3.22 2.99 3dpyA1 LYS 353 H 0.11 0.58 -0.31 -0.55 8.42 8.24 3dpyA1 LYS 353 HA 0.23 0.02 0.36 -0.75 4.32 4.18 3dpyA1 LYS 353 HB2 0.09 0.01 0.14 -0.04 1.87 2.06 3dpyA1 LYS 353 HB3 0.09 0.21 0.27 -0.04 1.79 2.32 3dpyA1 LYS 353 HG2 0.05 0.01 0.11 -0.04 1.46 1.59 3dpyA1 LYS 353 HG3 0.05 -0.07 -0.08 -0.04 1.46 1.32 3dpyA1 LYS 353 HD2 0.04 -0.00 0.03 -0.04 1.69 1.72 3dpyA1 LYS 353 HD3 0.04 0.06 0.07 -0.04 1.68 1.81 3dpyA1 LYS 353 HE2 0.03 -0.01 0.02 -0.04 2.99 2.98 3dpyA1 LYS 353 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 3dpyA1 GLU 354 H 0.06 0.16 -0.21 -0.55 8.60 8.06 3dpyA1 GLU 354 HA 0.06 0.12 0.45 -0.75 4.29 4.17 3dpyA1 GLU 354 HB2 0.01 0.00 0.04 -0.04 2.09 2.11 3dpyA1 GLU 354 HB3 0.01 0.03 -0.00 -0.04 1.99 1.99 3dpyA1 GLU 354 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 3dpyA1 GLU 354 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 3dpyA1 TYR 355 H 0.06 0.20 -0.27 -0.55 8.29 7.73 3dpyA1 TYR 355 HA -0.13 0.12 0.62 -0.75 4.56 4.42 3dpyA1 TYR 355 HB2 -0.27 -0.01 0.08 -0.04 3.06 2.82 3dpyA1 TYR 355 HB3 -0.50 0.12 0.15 -0.04 2.98 2.72 3dpyA1 TYR 355 HD2 -1.08 0.02 -0.04 -0.04 7.15 6.01 3dpyA1 TYR 355 HE2 -0.69 0.02 -0.04 -0.04 6.85 6.10 3dpyA1 TRP 356 H 0.11 0.60 0.01 -0.55 7.97 8.14 3dpyA1 TRP 356 HA -0.15 0.03 0.46 -0.75 4.62 4.20 3dpyA1 TRP 356 HB2 0.03 0.09 0.06 -0.04 3.23 3.36 3dpyA1 TRP 356 HB3 -0.01 0.09 0.10 -0.04 3.23 3.38 3dpyA1 TRP 356 HD1 0.05 0.14 -0.26 -0.04 7.22 7.11 3dpyA1 TRP 356 HE1 0.03 -0.02 -0.03 -0.04 10.20 10.14 3dpyA1 TRP 356 HE3 -0.08 -0.06 0.08 -0.04 7.59 7.49 3dpyA1 TRP 356 HZ2 0.06 -0.00 -0.01 -0.04 7.44 7.44 3dpyA1 TRP 356 HZ3 0.02 0.01 -0.02 -0.04 7.13 7.10 3dpyA1 TRP 356 HH2 0.10 0.02 0.01 -0.04 7.19 7.28 3dpyA1 ARG 357 H 0.15 0.45 -0.22 -0.55 8.46 8.28 3dpyA1 ARG 357 HA 0.08 0.08 0.68 -0.75 4.34 4.43 3dpyA1 ARG 357 HB2 0.08 0.09 0.08 -0.04 1.90 2.12 3dpyA1 ARG 357 HB3 0.05 -0.04 0.05 -0.04 1.80 1.83 3dpyA1 ARG 357 HG2 0.07 -0.05 -0.00 -0.04 1.67 1.65 3dpyA1 ARG 357 HG3 0.10 0.18 0.08 -0.04 1.67 1.99 3dpyA1 ARG 357 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.19 3dpyA1 ARG 357 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 3dpyA1 TYR 358 H 0.09 0.21 -0.54 -0.55 8.29 7.50 3dpyA1 TYR 358 HA -0.04 0.10 0.61 -0.75 4.56 4.47 3dpyA1 TYR 358 HB2 -0.06 0.06 0.13 -0.04 3.06 3.16 3dpyA1 TYR 358 HB3 -0.19 0.17 0.24 -0.04 2.98 3.16 3dpyA1 TYR 358 HD2 -0.18 0.03 -0.06 -0.04 7.15 6.90 3dpyA1 TYR 358 HE2 -0.04 0.00 -0.05 -0.04 6.85 6.72 3dpyA1 ILE 359 H -0.09 0.42 -0.03 -0.55 8.25 8.00 3dpyA1 ILE 359 HA -0.24 0.08 0.43 -0.75 4.18 3.70 3dpyA1 ILE 359 HB 0.12 0.06 0.14 -0.04 1.89 2.17 3dpyA1 ILE 359 HG12 -0.76 0.22 0.10 -0.04 1.49 1.00 3dpyA1 ILE 359 HG13 -0.44 -0.03 -0.01 -0.04 1.21 0.69 3dpyA1 ILE 359 HG23 0.11 -0.00 -0.14 -0.04 0.93 0.86 3dpyA1 ILE 359 HD13 -0.10 -0.00 -0.02 -0.04 0.88 0.71 3dpyA1 GLY 360 H 0.02 0.36 -0.25 -0.55 8.43 8.02 3dpyA1 GLY 360 HA2 0.00 0.02 0.39 -0.51 4.01 3.90 3dpyA1 GLY 360 HA3 0.01 0.12 0.25 -0.51 4.01 3.88 3dpyA1 ARG 361 H -0.08 0.32 -0.45 -0.55 8.46 7.69 3dpyA1 ARG 361 HA -0.06 0.03 0.52 -0.75 4.34 4.07 3dpyA1 ARG 361 HB2 -0.08 0.18 0.19 -0.04 1.90 2.16 3dpyA1 ARG 361 HB3 -0.09 -0.01 0.04 -0.04 1.80 1.70 3dpyA1 ARG 361 HG2 -0.03 -0.03 0.04 -0.04 1.67 1.61 3dpyA1 ARG 361 HG3 -0.02 -0.07 -0.01 -0.04 1.67 1.53 3dpyA1 ARG 361 HD2 0.00 -0.05 0.00 -0.04 3.22 3.13 3dpyA1 ARG 361 HD3 0.01 0.13 0.04 -0.04 3.22 3.35 3dpyA1 SER 362 H -0.25 0.30 -0.44 -0.55 8.46 7.52 3dpyA1 SER 362 HA -0.22 0.13 0.78 -0.75 4.49 4.43 3dpyA1 SER 362 HB2 -0.36 0.07 0.20 -0.04 3.95 3.82 3dpyA1 SER 362 HB3 -0.21 -0.04 -0.02 -0.04 3.93 3.62 3dpyA1 LEU 363 H -0.08 0.56 0.02 -0.55 8.37 8.32 3dpyA1 LEU 363 HA 0.01 0.10 0.48 -0.75 4.35 4.19 3dpyA1 LEU 363 HB2 0.01 0.06 0.11 -0.04 1.64 1.78 3dpyA1 LEU 363 HB3 0.09 -0.06 -0.01 -0.04 1.64 1.62 3dpyA1 LEU 363 HG 0.02 0.15 0.02 -0.04 1.64 1.80 3dpyA1 LEU 363 HD13 0.08 -0.02 -0.12 -0.04 0.93 0.82 3dpyA1 LEU 363 HD23 0.18 -0.00 -0.04 -0.04 0.89 0.99 3dpyA1 GLN 364 H -0.05 0.49 -0.15 -0.55 8.47 8.21 3dpyA1 GLN 364 HA -0.02 -0.00 0.62 -0.75 4.36 4.21 3dpyA1 GLN 364 HB2 -0.04 0.17 0.14 -0.04 2.15 2.38 3dpyA1 GLN 364 HB3 -0.03 0.02 -0.03 -0.04 2.02 1.93 3dpyA1 GLN 364 HG2 -0.01 -0.03 -0.01 -0.04 2.40 2.31 3dpyA1 GLN 364 HG3 -0.02 0.00 -0.01 -0.04 2.39 2.33 3dpyA1 GLN 364 HE21 -0.01 -0.07 0.04 -0.04 6.97 6.89 3dpyA1 GLN 364 HE22 -0.02 0.08 0.02 -0.04 7.69 7.73 3dpyA1 SER 365 H -0.10 0.15 -0.70 -0.55 8.46 7.26 3dpyA1 SER 365 HA -0.07 0.07 0.41 -0.75 4.49 4.15 3dpyA1 SER 365 HB2 -0.08 0.09 0.16 -0.04 3.95 4.08 3dpyA1 SER 365 HB3 -0.12 0.12 0.16 -0.04 3.93 4.05 3dpyA1 LYS 366 H -0.18 -0.03 -0.51 -0.55 8.42 7.15 3dpyA1 LYS 366 HA -0.14 0.18 0.76 -0.75 4.32 4.37 3dpyA1 LYS 366 HB2 -0.32 -0.02 0.08 -0.04 1.87 1.57 3dpyA1 LYS 366 HB3 -0.20 0.04 -0.17 -0.04 1.79 1.41 3dpyA1 LYS 366 HG2 -0.39 0.23 0.04 -0.04 1.46 1.30 3dpyA1 LYS 366 HG3 -1.53 -0.00 -0.15 -0.04 1.46 -0.26 3dpyA1 LYS 366 HD2 -0.21 -0.02 -0.05 -0.04 1.69 1.38 3dpyA1 LYS 366 HD3 -0.16 -0.02 -0.07 -0.04 1.68 1.39 3dpyA1 LYS 366 HE2 -0.11 0.03 -0.17 -0.04 2.99 2.69 3dpyA1 LYS 366 HE3 0.04 -0.01 -0.10 -0.04 2.99 2.88 3dpyA1 HIS 367 H -0.11 0.25 0.08 -0.55 8.41 8.09 3dpyA1 HIS 367 HA -0.01 0.28 1.07 -0.75 4.63 5.21 3dpyA1 HIS 367 HB2 -0.02 0.07 0.12 -0.04 3.26 3.40 3dpyA1 HIS 367 HB3 -0.01 -0.08 0.17 -0.04 3.20 3.24 3dpyA1 HIS 367 HD2 -0.00 -0.09 -0.02 -0.04 6.97 6.81 3dpyA1 HIS 367 HE1 0.00 0.02 -0.09 -0.04 7.75 7.64 3dpyA1 SER 368 H -0.00 0.12 0.03 -0.55 8.46 8.07 3dpyA1 SER 368 HA 0.01 0.08 0.69 -0.75 4.49 4.52 3dpyA1 SER 368 HB2 -0.01 -0.07 0.17 -0.04 3.95 4.01 3dpyA1 SER 368 HB3 -0.01 0.09 0.20 -0.04 3.93 4.17 3dpyA1 ARG 369 H 0.00 0.13 0.19 -0.55 8.46 8.23 3dpyA1 ARG 369 HA 0.01 0.17 0.49 -0.75 4.34 4.26 3dpyA1 ARG 369 HB2 -0.00 0.02 0.11 -0.04 1.90 1.99 3dpyA1 ARG 369 HB3 -0.00 -0.01 0.14 -0.04 1.80 1.89 3dpyA1 ARG 369 HG2 -0.01 -0.03 0.10 -0.04 1.67 1.69 3dpyA1 ARG 369 HG3 -0.00 0.03 -0.06 -0.04 1.67 1.59 3dpyA1 ARG 369 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 3dpyA1 ARG 369 HD3 -0.00 0.03 -0.05 -0.04 3.22 3.15 3dpyA1 GLU 370 H -0.00 0.01 -0.35 -0.55 8.60 7.70 3dpyA1 GLU 370 HA -0.01 0.16 0.54 -0.75 4.29 4.23 3dpyA1 GLU 370 HB2 -0.01 0.06 -0.03 -0.04 2.09 2.06 3dpyA1 GLU 370 HB3 -0.01 0.10 0.08 -0.04 1.99 2.12 3dpyA1 GLU 370 HG2 -0.01 -0.19 0.02 -0.04 2.34 2.12 3dpyA1 GLU 370 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.32 3dpyA1 SER 371 H -0.00 0.34 -0.58 -0.55 8.46 7.66 3dpyA1 SER 371 HA -0.02 0.11 0.20 -0.75 4.49 4.02 3dpyA1 SER 371 HB2 -0.00 0.14 -0.07 -0.04 3.95 3.97 3dpyA1 SER 371 HB3 -0.04 0.09 -0.18 -0.04 3.93 3.76 3dpyA1 ASP 372 H -0.00 0.12 -0.04 -0.55 8.40 7.92 3dpyA1 ASP 372 HA -0.01 0.17 0.66 -0.75 4.63 4.70 3dpyA1 ASP 372 HB2 0.00 -0.03 0.12 -0.04 2.71 2.75 3dpyA1 ASP 372 HB3 0.00 0.04 0.06 -0.04 2.70 2.76 3dpyA1 ILE 373 H -0.00 0.02 -0.57 -0.55 8.25 7.14 3dpyA1 ILE 373 HA -0.00 0.03 0.51 -0.75 4.18 3.96 3dpyA1 ILE 373 HB -0.01 0.06 0.03 -0.04 1.89 1.93 3dpyA1 ILE 373 HG12 -0.00 -0.04 0.01 -0.04 1.49 1.41 3dpyA1 ILE 373 HG13 -0.00 -0.01 0.02 -0.04 1.21 1.18 3dpyA1 ILE 373 HG23 -0.00 0.04 -0.10 -0.04 0.93 0.82 3dpyA1 ILE 373 HD13 -0.00 -0.04 0.01 -0.04 0.88 0.81 3dpyA1 PRO 374 HA -0.01 0.10 0.37 -0.51 4.44 4.40 3dpyA1 PRO 374 HB2 -0.00 -0.13 -0.02 -0.04 2.28 2.08 3dpyA1 PRO 374 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.09 3dpyA1 PRO 374 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.06 3dpyA1 PRO 374 HG3 -0.00 0.10 0.11 -0.04 2.03 2.20 3dpyA1 PRO 374 HD2 -0.00 0.02 0.19 -0.04 3.68 3.85 3dpyA1 PRO 374 HD3 -0.00 0.31 0.33 -0.04 3.65 4.25 3dpyA1 ALA 375 H -0.01 0.09 0.16 -0.55 8.40 8.10 3dpyA1 ALA 375 HA -0.01 0.21 0.38 -0.75 4.34 4.17 3dpyA1 ALA 375 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 3dpyA1 SER 376 H -0.00 0.01 -0.10 -0.55 8.46 7.82 3dpyA1 SER 376 HA -0.00 0.11 0.36 -0.75 4.49 4.20 3dpyA1 SER 376 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 3dpyA1 SER 376 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.93 3dpyA1 VAL 377 H -0.00 0.16 -0.62 -0.55 8.24 7.22 3dpyA1 VAL 377 HA -0.00 0.05 0.13 -0.75 4.13 3.55 3dpyA1 VAL 377 HB -0.00 0.21 -0.05 -0.04 2.12 2.24 3dpyA1 VAL 377 HG13 -0.00 -0.01 -0.00 -0.04 0.97 0.91 3dpyA1 VAL 377 HG23 -0.00 -0.04 -0.06 -0.04 0.95 0.81