============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 11 0.840 4.192 53.637 20.971 -99.200 -91.000 PHE 34 1.000 9.068 42.116 20.331 -99.200 -91.000 PHE 47 1.000 12.302 44.428 23.398 -99.200 -91.000 HIS 55 0.900 13.593 40.156 22.587 -99.200 -91.000 PHE 63 1.000 -2.404 42.656 24.616 -99.200 -91.000 PHE 79 1.000 4.291 39.897 14.078 -99.200 -91.000 PHE 82 1.000 8.304 33.767 15.471 -99.200 -91.000 TYR 89 0.840 -8.560 41.760 9.085 -99.200 -91.000 HIS 92 0.900 -17.328 44.053 10.459 -99.200 -91.000 HIS 98 0.900 -7.248 37.956 10.692 -99.200 -91.000 TRP 119 1.040 -15.723 50.360 19.487 -99.200 -91.000 TRP6 119 1.020 -17.489 51.346 18.273 -99.200 -91.000 PHE 124 1.000 -21.863 48.182 18.841 -99.200 -91.000 TYR 130 0.840 -24.308 36.105 24.877 -99.200 -91.000 HIS 138 0.900 -33.452 37.427 15.269 -99.200 -91.000 HIS 141 0.900 -33.056 47.538 11.921 -99.200 -91.000 PHE 143 1.000 -30.046 52.121 14.228 -99.200 -91.000 TRP 144 1.040 -21.461 51.016 13.604 -99.200 -91.000 TRP6 144 1.020 -22.301 50.263 11.532 -99.200 -91.000 HIS 152 0.900 -16.531 53.984 7.036 -99.200 -91.000 TYR 168 0.840 -16.589 64.022 12.747 -99.200 -91.000 HIS 193 0.900 -25.814 53.742 10.584 -99.200 -91.000 PHE 198 1.000 -16.702 68.418 8.787 -99.200 -91.000 HIS 206 0.900 -11.215 71.551 -2.640 -99.200 -91.000 TYR 219 0.840 -13.564 51.524 3.555 -99.200 -91.000 PHE 220 1.000 -16.785 57.333 2.647 -99.200 -91.000 TYR 223 0.840 -23.143 53.528 4.104 -99.200 -91.000 PHE 229 1.000 -13.273 68.851 -0.855 -99.200 -91.000 PHE 235 1.000 -8.400 67.525 9.887 -99.200 -91.000 HIS 239 0.900 -13.484 68.735 12.044 -99.200 -91.000 HIS 244 0.900 -18.138 55.855 15.982 -99.200 -91.000 HIS 247 0.900 -27.911 53.804 20.472 -99.200 -91.000 PHE 257 1.000 -48.087 38.444 25.807 -99.200 -91.000 HIS 259 0.900 -40.679 39.469 25.168 -99.200 -91.000 TYR 263 0.840 -23.242 46.204 24.446 -99.200 -91.000 PHE 273 1.000 -15.583 49.728 25.384 -99.200 -91.000 PHE 281 1.000 -12.684 39.363 23.723 -99.200 -91.000 HIS 286 0.900 -1.265 33.193 30.074 -99.200 -91.000 PHE 297 1.000 -10.013 29.190 20.066 -99.200 -91.000 TYR 305 0.840 -14.608 30.818 32.699 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dapA1 MET 1 HA 0.02 -0.04 0.16 -0.75 4.52 3.90 2dapA1 THR 2 H 0.03 0.09 0.00 -0.55 8.28 7.85 2dapA1 THR 2 HA 0.07 0.19 0.57 -0.75 4.39 4.46 2dapA1 ASN 3 H 0.03 0.33 -0.89 -0.55 8.53 7.45 2dapA1 ASN 3 HA 0.02 0.17 0.62 -0.75 4.76 4.81 2dapA1 ASN 3 HB2 0.02 -0.03 -0.06 -0.04 2.88 2.76 2dapA1 ASN 3 HB3 0.01 -0.01 -0.17 -0.04 2.79 2.58 2dapA1 ASN 3 HD21 0.02 0.09 -0.30 -0.04 7.03 6.79 2dapA1 ASN 3 HD22 0.02 -0.04 -0.39 -0.04 7.74 7.28 2dapA1 ILE 4 H -0.02 0.66 0.25 -0.55 8.25 8.59 2dapA1 ILE 4 HA -0.18 0.06 0.59 -0.75 4.18 3.90 2dapA1 ILE 4 HB -0.07 -0.10 0.16 -0.04 1.89 1.85 2dapA1 ILE 4 HG12 -0.28 -0.01 0.00 -0.04 1.49 1.15 2dapA1 ILE 4 HG13 -0.04 0.17 0.15 -0.04 1.21 1.45 2dapA1 ILE 4 HG23 -0.37 0.01 -0.10 -0.04 0.93 0.42 2dapA1 ILE 4 HD13 0.02 -0.02 0.01 -0.04 0.88 0.85 2dapA1 ARG 5 H -0.07 0.21 0.25 -0.55 8.46 8.29 2dapA1 ARG 5 HA 0.01 0.15 0.68 -0.75 4.34 4.42 2dapA1 ARG 5 HB2 -0.01 -0.07 0.24 -0.04 1.90 2.02 2dapA1 ARG 5 HB3 0.02 0.03 0.22 -0.04 1.80 2.02 2dapA1 ARG 5 HG2 0.03 0.25 0.15 -0.04 1.67 2.06 2dapA1 ARG 5 HG3 0.02 -0.05 0.08 -0.04 1.67 1.68 2dapA1 ARG 5 HD2 0.02 -0.04 0.05 -0.04 3.22 3.21 2dapA1 ARG 5 HD3 0.01 0.11 0.06 -0.04 3.22 3.35 2dapA1 VAL 6 H 0.04 0.84 0.50 -0.55 8.24 9.07 2dapA1 VAL 6 HA -0.04 0.17 1.07 -0.75 4.13 4.58 2dapA1 VAL 6 HB 0.08 -0.01 0.07 -0.04 2.12 2.22 2dapA1 VAL 6 HG13 -0.01 0.02 -0.25 -0.04 0.97 0.69 2dapA1 VAL 6 HG23 0.18 0.00 -0.17 -0.04 0.95 0.92 2dapA1 ALA 7 H 0.03 0.70 0.43 -0.55 8.40 9.01 2dapA1 ALA 7 HA 0.15 0.14 0.93 -0.75 4.34 4.80 2dapA1 ALA 7 HB3 0.30 0.01 -0.10 -0.04 1.41 1.58 2dapA1 ILE 8 H 0.14 0.54 0.39 -0.55 8.25 8.77 2dapA1 ILE 8 HA 0.21 0.19 1.03 -0.75 4.18 4.86 2dapA1 ILE 8 HB 0.10 -0.01 0.16 -0.04 1.89 2.11 2dapA1 ILE 8 HG12 0.15 -0.02 -0.06 -0.04 1.49 1.51 2dapA1 ILE 8 HG13 0.18 -0.02 -0.20 -0.04 1.21 1.13 2dapA1 ILE 8 HG23 0.13 -0.00 -0.13 -0.04 0.93 0.88 2dapA1 ILE 8 HD13 0.10 0.03 -0.07 -0.04 0.88 0.90 2dapA1 VAL 9 H 0.06 0.60 0.32 -0.55 8.24 8.67 2dapA1 VAL 9 HA 0.09 0.20 1.05 -0.75 4.13 4.71 2dapA1 VAL 9 HB -0.25 -0.10 0.13 -0.04 2.12 1.86 2dapA1 VAL 9 HG13 -0.40 -0.01 -0.11 -0.04 0.97 0.40 2dapA1 VAL 9 HG23 -0.27 0.02 -0.22 -0.04 0.95 0.45 2dapA1 GLY 10 H 0.07 0.49 0.16 -0.55 8.43 8.60 2dapA1 GLY 10 HA2 0.08 -0.04 0.36 -0.51 4.01 3.89 2dapA1 GLY 10 HA3 0.05 0.07 0.53 -0.51 4.01 4.16 2dapA1 TYR 11 H 0.12 0.06 0.07 -0.55 8.29 7.99 2dapA1 TYR 11 HA -0.00 0.13 0.70 -0.75 4.56 4.63 2dapA1 TYR 11 HB2 -0.01 0.03 -0.48 -0.04 3.06 2.56 2dapA1 TYR 11 HB3 -0.01 -0.03 0.05 -0.04 2.98 2.95 2dapA1 TYR 11 HD2 -0.02 0.01 -0.05 -0.04 7.15 7.05 2dapA1 TYR 11 HE2 -0.02 0.03 -0.14 -0.04 6.85 6.67 2dapA1 GLY 12 H -0.02 0.09 0.03 -0.55 8.43 7.99 2dapA1 GLY 12 HA2 -0.09 0.30 0.73 -0.51 4.01 4.44 2dapA1 GLY 12 HA3 -0.04 -0.04 0.43 -0.51 4.01 3.84 2dapA1 ASN 13 H -0.05 0.15 0.16 -0.55 8.53 8.25 2dapA1 ASN 13 HA -0.09 0.20 0.38 -0.75 4.76 4.50 2dapA1 ASN 13 HB2 -0.02 -0.06 0.21 -0.04 2.88 2.97 2dapA1 ASN 13 HB3 -0.01 0.02 0.03 -0.04 2.79 2.79 2dapA1 ASN 13 HD21 -0.00 0.11 0.04 -0.04 7.03 7.14 2dapA1 ASN 13 HD22 -0.01 -0.06 0.09 -0.04 7.74 7.72 2dapA1 LEU 14 H -0.03 0.07 -0.03 -0.55 8.37 7.84 2dapA1 LEU 14 HA -0.01 0.11 0.33 -0.75 4.35 4.02 2dapA1 LEU 14 HB2 0.01 -0.02 0.09 -0.04 1.64 1.67 2dapA1 LEU 14 HB3 -0.00 0.02 0.06 -0.04 1.64 1.68 2dapA1 LEU 14 HG -0.01 0.06 -0.25 -0.04 1.64 1.40 2dapA1 LEU 14 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 2dapA1 LEU 14 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 2dapA1 GLY 15 H -0.04 0.00 -0.25 -0.55 8.43 7.60 2dapA1 GLY 15 HA2 0.02 0.08 0.30 -0.51 4.01 3.90 2dapA1 GLY 15 HA3 0.03 0.13 0.18 -0.51 4.01 3.84 2dapA1 ARG 16 H -0.21 0.32 -0.55 -0.55 8.46 7.48 2dapA1 ARG 16 HA -0.16 0.05 0.40 -0.75 4.34 3.88 2dapA1 ARG 16 HB2 -0.38 0.31 0.07 -0.04 1.90 1.86 2dapA1 ARG 16 HB3 -0.16 0.01 0.02 -0.04 1.80 1.64 2dapA1 ARG 16 HG2 -0.11 -0.03 0.02 -0.04 1.67 1.51 2dapA1 ARG 16 HG3 -0.43 -0.01 0.01 -0.04 1.67 1.19 2dapA1 ARG 16 HD2 -0.14 -0.04 -0.03 -0.04 3.22 2.97 2dapA1 ARG 16 HD3 -0.11 0.02 -0.00 -0.04 3.22 3.08 2dapA1 SER 17 H -0.06 0.33 -0.16 -0.55 8.46 8.02 2dapA1 SER 17 HA -0.03 0.06 0.42 -0.75 4.49 4.19 2dapA1 SER 17 HB2 -0.02 0.07 0.06 -0.04 3.95 4.02 2dapA1 SER 17 HB3 -0.01 -0.04 -0.11 -0.04 3.93 3.73 2dapA1 VAL 18 H -0.05 0.54 -0.11 -0.55 8.24 8.08 2dapA1 VAL 18 HA -0.12 0.03 0.41 -0.75 4.13 3.70 2dapA1 VAL 18 HB -0.06 0.10 0.08 -0.04 2.12 2.20 2dapA1 VAL 18 HG13 -0.32 0.01 -0.20 -0.04 0.97 0.42 2dapA1 VAL 18 HG23 -0.16 0.02 -0.05 -0.04 0.95 0.73 2dapA1 GLU 19 H 0.01 0.44 -0.22 -0.55 8.60 8.28 2dapA1 GLU 19 HA 0.03 0.04 0.36 -0.75 4.29 3.97 2dapA1 GLU 19 HB2 0.15 0.04 0.09 -0.04 2.09 2.33 2dapA1 GLU 19 HB3 0.09 0.09 0.15 -0.04 1.99 2.28 2dapA1 GLU 19 HG2 0.05 0.02 -0.28 -0.04 2.34 2.09 2dapA1 GLU 19 HG3 0.05 -0.01 -0.03 -0.04 2.34 2.31 2dapA1 LYS 20 H 0.01 0.40 -0.13 -0.55 8.42 8.14 2dapA1 LYS 20 HA 0.01 0.05 0.35 -0.75 4.32 3.97 2dapA1 LYS 20 HB2 0.00 -0.03 0.08 -0.04 1.87 1.89 2dapA1 LYS 20 HB3 0.00 0.04 0.12 -0.04 1.79 1.92 2dapA1 LYS 20 HG2 -0.01 0.14 0.06 -0.04 1.46 1.61 2dapA1 LYS 20 HG3 -0.01 0.02 -0.46 -0.04 1.46 0.97 2dapA1 LYS 20 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.59 2dapA1 LYS 20 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 2dapA1 LYS 20 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.94 2dapA1 LYS 20 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 2dapA1 LEU 21 H -0.03 0.32 -0.44 -0.55 8.37 7.67 2dapA1 LEU 21 HA -0.02 0.08 0.71 -0.75 4.35 4.37 2dapA1 LEU 21 HB2 -0.06 0.07 0.08 -0.04 1.64 1.69 2dapA1 LEU 21 HB3 -0.05 -0.03 -0.02 -0.04 1.64 1.49 2dapA1 LEU 21 HG -0.02 0.05 0.00 -0.04 1.64 1.63 2dapA1 LEU 21 HD13 -0.04 -0.05 -0.05 -0.04 0.93 0.75 2dapA1 LEU 21 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 2dapA1 ILE 22 H -0.03 0.60 -0.05 -0.55 8.25 8.23 2dapA1 ILE 22 HA -0.01 -0.01 0.28 -0.75 4.18 3.70 2dapA1 ILE 22 HB 0.02 0.11 0.08 -0.04 1.89 2.06 2dapA1 ILE 22 HG12 0.00 -0.05 -0.05 -0.04 1.49 1.35 2dapA1 ILE 22 HG13 -0.07 0.33 0.03 -0.04 1.21 1.46 2dapA1 ILE 22 HG23 0.07 -0.01 -0.19 -0.04 0.93 0.76 2dapA1 ILE 22 HD13 0.11 -0.04 -0.16 -0.04 0.88 0.75 2dapA1 ALA 23 H 0.00 0.19 -0.59 -0.55 8.40 7.45 2dapA1 ALA 23 HA 0.01 0.09 0.42 -0.75 4.34 4.11 2dapA1 ALA 23 HB3 0.01 0.03 0.04 -0.04 1.41 1.44 2dapA1 LYS 24 H -0.00 0.35 -0.26 -0.55 8.42 7.96 2dapA1 LYS 24 HA 0.00 0.17 0.79 -0.75 4.32 4.53 2dapA1 LYS 24 HB2 0.00 -0.06 0.20 -0.04 1.87 1.97 2dapA1 LYS 24 HB3 0.00 -0.05 0.08 -0.04 1.79 1.78 2dapA1 LYS 24 HG2 -0.01 0.04 0.17 -0.04 1.46 1.63 2dapA1 LYS 24 HG3 -0.01 0.05 0.02 -0.04 1.46 1.48 2dapA1 LYS 24 HD2 -0.01 -0.07 0.04 -0.04 1.69 1.61 2dapA1 LYS 24 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.64 2dapA1 LYS 24 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 2dapA1 LYS 24 HE3 -0.00 0.04 0.02 -0.04 2.99 3.01 2dapA1 GLN 25 H 0.01 0.43 -0.54 -0.55 8.47 7.82 2dapA1 GLN 25 HA 0.01 0.11 0.73 -0.75 4.36 4.45 2dapA1 GLN 25 HB2 0.03 0.16 0.16 -0.04 2.15 2.45 2dapA1 GLN 25 HB3 0.03 -0.11 0.00 -0.04 2.02 1.90 2dapA1 GLN 25 HG2 0.00 0.07 -0.01 -0.04 2.40 2.42 2dapA1 GLN 25 HG3 0.02 -0.06 -0.06 -0.04 2.39 2.25 2dapA1 GLN 25 HE21 -0.02 -0.05 -0.10 -0.04 6.97 6.76 2dapA1 GLN 25 HE22 -0.02 0.11 -0.19 -0.04 7.69 7.55 2dapA1 PRO 26 HA 0.01 0.14 0.42 -0.51 4.44 4.50 2dapA1 PRO 26 HB2 0.01 0.01 0.05 -0.04 2.28 2.32 2dapA1 PRO 26 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2dapA1 PRO 26 HG2 0.01 0.05 0.04 -0.04 2.03 2.09 2dapA1 PRO 26 HG3 0.01 -0.00 0.07 -0.04 2.03 2.07 2dapA1 PRO 26 HD2 0.01 0.05 0.25 -0.04 3.68 3.95 2dapA1 PRO 26 HD3 0.01 0.24 0.27 -0.04 3.65 4.13 2dapA1 ASP 27 H 0.02 0.04 -0.33 -0.55 8.40 7.59 2dapA1 ASP 27 HA 0.02 0.23 0.93 -0.75 4.63 5.06 2dapA1 ASP 27 HB2 0.03 0.07 0.26 -0.04 2.71 3.02 2dapA1 ASP 27 HB3 0.02 0.03 -0.04 -0.04 2.70 2.67 2dapA1 MET 28 H 0.02 0.38 -0.09 -0.55 8.47 8.24 2dapA1 MET 28 HA 0.02 0.25 1.02 -0.75 4.52 5.05 2dapA1 MET 28 HB2 0.05 0.04 0.02 -0.04 2.15 2.23 2dapA1 MET 28 HB3 0.08 -0.01 -0.04 -0.04 2.03 2.02 2dapA1 MET 28 HG2 0.05 0.08 -0.04 -0.04 2.63 2.67 2dapA1 MET 28 HG3 0.05 -0.12 -0.41 -0.04 2.56 2.04 2dapA1 MET 28 HE3 0.18 0.03 -0.11 -0.04 2.10 2.16 2dapA1 ASP 29 H 0.03 0.74 0.21 -0.55 8.40 8.83 2dapA1 ASP 29 HA 0.03 0.14 0.84 -0.75 4.63 4.88 2dapA1 ASP 29 HB2 0.02 0.03 -0.15 -0.04 2.71 2.56 2dapA1 ASP 29 HB3 0.03 -0.01 -0.09 -0.04 2.70 2.59 2dapA1 LEU 30 H 0.04 0.18 0.08 -0.55 8.37 8.12 2dapA1 LEU 30 HA 0.08 0.11 0.63 -0.75 4.35 4.42 2dapA1 LEU 30 HB2 0.04 0.02 0.09 -0.04 1.64 1.74 2dapA1 LEU 30 HB3 0.03 0.01 0.05 -0.04 1.64 1.69 2dapA1 LEU 30 HG 0.07 -0.01 -0.04 -0.04 1.64 1.62 2dapA1 LEU 30 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.83 2dapA1 LEU 30 HD23 0.07 0.00 -0.01 -0.04 0.89 0.91 2dapA1 VAL 31 H 0.08 0.77 0.48 -0.55 8.24 9.02 2dapA1 VAL 31 HA 0.07 0.14 0.75 -0.75 4.13 4.34 2dapA1 VAL 31 HB 0.08 -0.03 0.05 -0.04 2.12 2.18 2dapA1 VAL 31 HG13 0.05 0.07 0.03 -0.04 0.97 1.09 2dapA1 VAL 31 HG23 0.12 0.06 -0.15 -0.04 0.95 0.95 2dapA1 GLY 32 H 0.07 0.17 0.24 -0.55 8.43 8.37 2dapA1 GLY 32 HA2 -0.14 0.11 0.33 -0.51 4.01 3.81 2dapA1 GLY 32 HA3 0.01 0.08 0.31 -0.51 4.01 3.89 2dapA1 ILE 33 H -0.53 0.66 0.26 -0.55 8.25 8.08 2dapA1 ILE 33 HA -0.06 0.19 1.01 -0.75 4.18 4.56 2dapA1 ILE 33 HB -0.35 0.05 0.02 -0.04 1.89 1.57 2dapA1 ILE 33 HG12 -0.07 0.01 -0.13 -0.04 1.49 1.26 2dapA1 ILE 33 HG13 -0.20 -0.00 -0.36 -0.04 1.21 0.61 2dapA1 ILE 33 HG23 -0.16 -0.02 -0.26 -0.04 0.93 0.44 2dapA1 ILE 33 HD13 -0.47 -0.01 -0.15 -0.04 0.88 0.21 2dapA1 PHE 34 H 0.15 0.67 0.32 -0.55 8.34 8.92 2dapA1 PHE 34 HA 0.05 0.31 0.83 -0.75 4.62 5.05 2dapA1 PHE 34 HB2 -0.01 -0.05 0.12 -0.04 3.15 3.17 2dapA1 PHE 34 HB3 0.05 -0.07 -0.05 -0.04 3.06 2.95 2dapA1 PHE 34 HD2 0.06 0.06 -0.30 -0.04 7.28 7.06 2dapA1 PHE 34 HE2 -0.09 0.05 -0.27 -0.04 7.38 7.03 2dapA1 PHE 34 HZ -0.33 0.05 -0.16 -0.04 7.32 6.83 2dapA1 SER 35 H 0.03 0.77 0.21 -0.55 8.46 8.92 2dapA1 SER 35 HA 0.07 0.07 0.93 -0.75 4.49 4.80 2dapA1 SER 35 HB2 -0.05 0.04 -0.28 -0.04 3.95 3.61 2dapA1 SER 35 HB3 -0.05 0.31 -0.10 -0.04 3.93 4.06 2dapA1 ARG 36 H 0.05 0.11 0.17 -0.55 8.46 8.23 2dapA1 ARG 36 HA 0.06 0.05 0.63 -0.75 4.34 4.32 2dapA1 ARG 36 HB2 0.06 -0.02 0.11 -0.04 1.90 2.01 2dapA1 ARG 36 HB3 0.04 -0.00 0.10 -0.04 1.80 1.90 2dapA1 ARG 36 HG2 0.04 0.01 0.09 -0.04 1.67 1.77 2dapA1 ARG 36 HG3 0.04 0.01 0.02 -0.04 1.67 1.70 2dapA1 ARG 36 HD2 0.03 -0.01 -0.24 -0.04 3.22 2.96 2dapA1 ARG 36 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 2dapA1 ARG 37 H 0.02 -0.04 -0.07 -0.55 8.46 7.81 2dapA1 ARG 37 HA 0.01 0.12 0.61 -0.75 4.34 4.33 2dapA1 ARG 37 HB2 0.00 -0.06 0.03 -0.04 1.90 1.83 2dapA1 ARG 37 HB3 -0.01 0.16 -0.07 -0.04 1.80 1.84 2dapA1 ARG 37 HG2 0.01 0.03 0.02 -0.04 1.67 1.69 2dapA1 ARG 37 HG3 0.02 -0.09 -0.06 -0.04 1.67 1.50 2dapA1 ARG 37 HD2 0.02 -0.00 0.00 -0.04 3.22 3.20 2dapA1 ARG 37 HD3 0.03 -0.07 0.01 -0.04 3.22 3.15 2dapA1 ALA 38 H -0.01 0.09 0.14 -0.55 8.40 8.08 2dapA1 ALA 38 HA -0.03 0.13 0.28 -0.75 4.34 3.97 2dapA1 ALA 38 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 2dapA1 THR 39 H -0.03 0.02 -0.01 -0.55 8.28 7.72 2dapA1 THR 39 HA -0.06 0.26 0.86 -0.75 4.39 4.69 2dapA1 THR 39 HB -0.03 0.04 -0.02 -0.04 4.32 4.27 2dapA1 THR 39 HG23 -0.02 0.00 -0.09 -0.04 1.22 1.07 2dapA1 LEU 40 H -0.07 0.37 0.16 -0.55 8.37 8.29 2dapA1 LEU 40 HA -0.02 0.06 0.68 -0.75 4.35 4.32 2dapA1 LEU 40 HB2 -0.17 0.05 -0.30 -0.04 1.64 1.17 2dapA1 LEU 40 HB3 -0.24 0.03 -0.20 -0.04 1.64 1.19 2dapA1 LEU 40 HG -0.08 -0.02 -0.06 -0.04 1.64 1.43 2dapA1 LEU 40 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 2dapA1 LEU 40 HD23 -0.31 0.01 -0.21 -0.04 0.89 0.33 2dapA1 ASP 41 H 0.06 0.13 0.07 -0.55 8.40 8.11 2dapA1 ASP 41 HA 0.01 0.12 0.47 -0.75 4.63 4.47 2dapA1 ASP 41 HB2 0.10 -0.03 0.18 -0.04 2.71 2.91 2dapA1 ASP 41 HB3 0.07 0.03 0.26 -0.04 2.70 3.02 2dapA1 THR 42 H -0.06 0.80 0.08 -0.55 8.28 8.55 2dapA1 THR 42 HA 0.00 0.11 0.71 -0.75 4.39 4.46 2dapA1 THR 42 HB -0.02 0.05 -0.27 -0.04 4.32 4.03 2dapA1 THR 42 HG23 -0.36 0.04 -0.27 -0.04 1.22 0.60 2dapA1 LYS 43 H -0.03 0.11 0.14 -0.55 8.42 8.08 2dapA1 LYS 43 HA -0.05 0.14 0.60 -0.75 4.32 4.25 2dapA1 LYS 43 HB2 -0.02 -0.05 0.11 -0.04 1.87 1.87 2dapA1 LYS 43 HB3 -0.03 0.06 -0.07 -0.04 1.79 1.71 2dapA1 LYS 43 HG2 -0.03 0.03 0.05 -0.04 1.46 1.47 2dapA1 LYS 43 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.37 2dapA1 LYS 43 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2dapA1 LYS 43 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.62 2dapA1 LYS 43 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.90 2dapA1 LYS 43 HE3 -0.03 0.01 0.03 -0.04 2.99 2.96 2dapA1 THR 44 H -0.09 -0.10 -0.10 -0.55 8.28 7.44 2dapA1 THR 44 HA -0.09 0.15 0.40 -0.75 4.39 4.09 2dapA1 THR 44 HB -0.18 -0.06 -0.08 -0.04 4.32 3.95 2dapA1 THR 44 HG23 -0.10 0.05 -0.15 -0.04 1.22 0.97 2dapA1 PRO 45 HA -0.29 0.02 0.42 -0.51 4.44 4.09 2dapA1 PRO 45 HB2 -0.48 0.01 0.02 -0.04 2.28 1.79 2dapA1 PRO 45 HB3 -0.14 0.01 0.15 -0.04 2.02 2.00 2dapA1 PRO 45 HG2 -0.12 0.09 0.23 -0.04 2.03 2.19 2dapA1 PRO 45 HG3 -0.01 0.09 0.14 -0.04 2.03 2.21 2dapA1 PRO 45 HD2 -0.09 0.02 0.19 -0.04 3.68 3.76 2dapA1 PRO 45 HD3 -0.08 0.18 0.22 -0.04 3.65 3.92 2dapA1 VAL 46 H -0.47 0.19 0.20 -0.55 8.24 7.61 2dapA1 VAL 46 HA -0.79 0.26 1.08 -0.75 4.13 3.93 2dapA1 VAL 46 HB -0.36 0.00 -0.10 -0.04 2.12 1.62 2dapA1 VAL 46 HG13 -0.22 -0.01 0.03 -0.04 0.97 0.72 2dapA1 VAL 46 HG23 -0.22 -0.01 -0.21 -0.04 0.95 0.47 2dapA1 PHE 47 H -0.69 0.58 0.30 -0.55 8.34 7.98 2dapA1 PHE 47 HA -0.13 0.16 0.89 -0.75 4.62 4.79 2dapA1 PHE 47 HB2 -0.55 -0.01 -0.16 -0.04 3.15 2.39 2dapA1 PHE 47 HB3 -0.17 -0.00 0.01 -0.04 3.06 2.86 2dapA1 PHE 47 HD2 -1.09 -0.02 -0.22 -0.04 7.28 5.90 2dapA1 PHE 47 HE2 -0.32 -0.03 -0.23 -0.04 7.38 6.77 2dapA1 PHE 47 HZ -0.19 0.20 -0.10 -0.04 7.32 7.19 2dapA1 ASP 48 H 0.15 0.13 0.10 -0.55 8.40 8.23 2dapA1 ASP 48 HA 0.09 0.32 0.46 -0.75 4.63 4.74 2dapA1 ASP 48 HB2 0.08 0.08 0.11 -0.04 2.71 2.93 2dapA1 ASP 48 HB3 0.12 -0.08 0.04 -0.04 2.70 2.74 2dapA1 VAL 49 H 0.14 0.46 0.10 -0.55 8.24 8.39 2dapA1 VAL 49 HA 0.34 0.09 0.29 -0.75 4.13 4.10 2dapA1 VAL 49 HB 0.23 0.04 -0.11 -0.04 2.12 2.23 2dapA1 VAL 49 HG13 0.18 -0.03 -0.36 -0.04 0.97 0.72 2dapA1 VAL 49 HG23 0.10 0.02 -0.11 -0.04 0.95 0.92 2dapA1 ALA 50 H 0.09 0.07 -0.34 -0.55 8.40 7.67 2dapA1 ALA 50 HA -0.03 0.11 0.32 -0.75 4.34 3.99 2dapA1 ALA 50 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 2dapA1 ASP 51 H 0.14 0.51 -0.72 -0.55 8.40 7.78 2dapA1 ASP 51 HA 0.03 0.17 0.79 -0.75 4.63 4.87 2dapA1 ASP 51 HB2 0.25 0.12 0.03 -0.04 2.71 3.06 2dapA1 ASP 51 HB3 0.20 -0.01 0.14 -0.04 2.70 2.98 2dapA1 VAL 52 H -0.16 0.31 -0.35 -0.55 8.24 7.50 2dapA1 VAL 52 HA -0.41 0.09 0.36 -0.75 4.13 3.42 2dapA1 VAL 52 HB -0.54 0.06 -0.10 -0.04 2.12 1.49 2dapA1 VAL 52 HG13 -0.57 0.08 -0.00 -0.04 0.97 0.44 2dapA1 VAL 52 HG23 -0.74 0.02 -0.03 -0.04 0.95 0.16 2dapA1 ASP 53 H -0.38 0.14 -0.16 -0.55 8.40 7.45 2dapA1 ASP 53 HA 0.01 0.16 0.31 -0.75 4.63 4.35 2dapA1 ASP 53 HB2 0.08 0.06 -0.02 -0.04 2.71 2.79 2dapA1 ASP 53 HB3 0.07 0.05 0.06 -0.04 2.70 2.84 2dapA1 LYS 54 H -0.04 0.09 -0.54 -0.55 8.42 7.38 2dapA1 LYS 54 HA -0.08 0.10 0.42 -0.75 4.32 4.01 2dapA1 HIS 55 H 0.04 0.38 -0.34 -0.55 8.41 7.95 2dapA1 HIS 55 HA -0.04 0.15 0.87 -0.75 4.63 4.86 2dapA1 HIS 55 HB2 0.11 0.07 0.05 -0.04 3.26 3.45 2dapA1 HIS 55 HB3 0.05 -0.06 0.04 -0.04 3.20 3.19 2dapA1 HIS 55 HD2 -0.33 0.01 -0.05 -0.04 6.97 6.55 2dapA1 HIS 55 HE1 -0.14 -0.06 -0.06 -0.04 7.75 7.45 2dapA1 ALA 56 H 0.03 0.26 -0.21 -0.55 8.40 7.93 2dapA1 ALA 56 HA 0.07 0.06 0.27 -0.75 4.34 3.98 2dapA1 ALA 56 HB3 0.17 0.04 0.11 -0.04 1.41 1.69 2dapA1 ASP 57 H 0.02 -0.03 -0.98 -0.55 8.40 6.86 2dapA1 ASP 57 HA 0.03 0.26 0.90 -0.75 4.63 5.05 2dapA1 ASP 57 HB2 -0.01 0.00 -0.03 -0.04 2.71 2.63 2dapA1 ASP 57 HB3 0.00 -0.03 -0.00 -0.04 2.70 2.63 2dapA1 ASP 58 H 0.04 0.51 0.11 -0.55 8.40 8.52 2dapA1 ASP 58 HA 0.03 0.20 0.88 -0.75 4.63 4.98 2dapA1 ASP 58 HB2 0.08 0.01 0.11 -0.04 2.71 2.87 2dapA1 ASP 58 HB3 0.05 -0.04 0.13 -0.04 2.70 2.80 2dapA1 VAL 59 H 0.06 0.27 -0.21 -0.55 8.24 7.81 2dapA1 VAL 59 HA 0.04 0.11 0.90 -0.75 4.13 4.43 2dapA1 VAL 59 HB 0.14 -0.06 -0.29 -0.04 2.12 1.88 2dapA1 VAL 59 HG13 0.07 0.10 -0.19 -0.04 0.97 0.91 2dapA1 VAL 59 HG23 0.06 -0.04 -0.44 -0.04 0.95 0.48 2dapA1 ASP 60 H -0.02 0.31 0.15 -0.55 8.40 8.30 2dapA1 ASP 60 HA 0.00 0.14 0.68 -0.75 4.63 4.69 2dapA1 ASP 60 HB2 -0.16 0.34 0.33 -0.04 2.71 3.18 2dapA1 ASP 60 HB3 -0.26 -0.06 0.05 -0.04 2.70 2.39 2dapA1 VAL 61 H -0.12 0.39 0.30 -0.55 8.24 8.26 2dapA1 VAL 61 HA -0.11 0.29 1.05 -0.75 4.13 4.61 2dapA1 VAL 61 HB -0.41 -0.08 0.04 -0.04 2.12 1.63 2dapA1 VAL 61 HG13 -0.48 -0.03 -0.27 -0.04 0.97 0.15 2dapA1 VAL 61 HG23 -0.13 0.05 -0.13 -0.04 0.95 0.70 2dapA1 LEU 62 H -0.13 1.00 0.25 -0.55 8.37 8.95 2dapA1 LEU 62 HA -0.07 0.14 0.81 -0.75 4.35 4.48 2dapA1 LEU 62 HB2 -0.03 0.17 -0.08 -0.04 1.64 1.66 2dapA1 LEU 62 HB3 -0.07 -0.13 -0.02 -0.04 1.64 1.37 2dapA1 LEU 62 HG -0.16 -0.12 -0.20 -0.04 1.64 1.12 2dapA1 LEU 62 HD13 -0.01 0.02 -0.24 -0.04 0.93 0.65 2dapA1 LEU 62 HD23 -0.02 0.01 -0.18 -0.04 0.89 0.66 2dapA1 PHE 63 H 0.02 0.74 0.32 -0.55 8.34 8.87 2dapA1 PHE 63 HA 0.02 0.09 0.72 -0.75 4.62 4.71 2dapA1 PHE 63 HB2 0.03 0.04 0.27 -0.04 3.15 3.45 2dapA1 PHE 63 HB3 0.03 -0.09 -0.04 -0.04 3.06 2.92 2dapA1 PHE 63 HD2 0.04 0.00 -0.10 -0.04 7.28 7.18 2dapA1 PHE 63 HE2 0.04 0.10 -0.09 -0.04 7.38 7.39 2dapA1 PHE 63 HZ 0.03 0.08 -0.05 -0.04 7.32 7.34 2dapA1 LEU 64 H 0.11 0.61 0.33 -0.55 8.37 8.86 2dapA1 LEU 64 HA -0.06 0.06 0.65 -0.75 4.35 4.24 2dapA1 LEU 64 HB2 0.04 -0.09 0.27 -0.04 1.64 1.83 2dapA1 LEU 64 HB3 -0.02 -0.04 0.10 -0.04 1.64 1.63 2dapA1 LEU 64 HG 0.03 0.06 -0.01 -0.04 1.64 1.68 2dapA1 LEU 64 HD13 0.10 0.00 -0.02 -0.04 0.93 0.98 2dapA1 LEU 64 HD23 -0.24 -0.01 -0.24 -0.04 0.89 0.36 2dapA1 CYS 65 H 0.03 0.59 0.36 -0.55 8.50 8.92 2dapA1 CYS 65 HA 0.04 0.10 0.80 -0.75 4.58 4.76 2dapA1 CYS 65 HB2 0.06 0.23 -0.00 -0.04 2.97 3.22 2dapA1 CYS 65 HB3 0.03 -0.33 0.05 -0.04 2.97 2.68 2dapA1 MET 66 H 0.01 0.33 -0.22 -0.55 8.47 8.04 2dapA1 MET 66 HA 0.02 0.04 0.82 -0.75 4.52 4.65 2dapA1 MET 66 HB2 0.04 -0.04 0.04 -0.04 2.15 2.14 2dapA1 MET 66 HB3 0.02 0.11 -0.19 -0.04 2.03 1.94 2dapA1 MET 66 HG2 0.06 -0.05 -0.41 -0.04 2.63 2.19 2dapA1 MET 66 HG3 0.05 0.04 -0.16 -0.04 2.56 2.46 2dapA1 MET 66 HE3 0.12 -0.01 -0.21 -0.04 2.10 1.96 2dapA1 GLY 67 H 0.02 0.17 0.04 -0.55 8.43 8.11 2dapA1 GLY 67 HA2 0.02 -0.11 0.34 -0.51 4.01 3.76 2dapA1 GLY 67 HA3 0.02 0.31 0.91 -0.51 4.01 4.74 2dapA1 SER 68 H 0.03 0.19 -0.03 -0.55 8.46 8.11 2dapA1 SER 68 HA 0.02 0.07 0.31 -0.75 4.49 4.13 2dapA1 SER 68 HB2 -0.01 0.08 0.15 -0.04 3.95 4.14 2dapA1 SER 68 HB3 0.00 -0.01 -0.05 -0.04 3.93 3.83 2dapA1 ALA 69 H 0.02 0.21 0.17 -0.55 8.40 8.25 2dapA1 ALA 69 HA 0.11 0.12 0.66 -0.75 4.34 4.47 2dapA1 ALA 69 HB3 0.04 0.03 0.15 -0.04 1.41 1.58 2dapA1 THR 70 H 0.03 0.17 -0.72 -0.55 8.28 7.21 2dapA1 THR 70 HA 0.01 0.21 0.80 -0.75 4.39 4.66 2dapA1 THR 70 HB 0.01 0.00 -0.01 -0.04 4.32 4.29 2dapA1 THR 70 HG23 0.01 0.05 -0.03 -0.04 1.22 1.21 2dapA1 ASP 71 H 0.02 0.34 0.21 -0.55 8.40 8.42 2dapA1 ASP 71 HA 0.02 0.13 0.37 -0.75 4.63 4.39 2dapA1 ASP 71 HB2 0.03 -0.13 -0.09 -0.04 2.71 2.47 2dapA1 ASP 71 HB3 0.06 0.07 -0.01 -0.04 2.70 2.77 2dapA1 ILE 72 H -0.03 0.00 -0.34 -0.55 8.25 7.34 2dapA1 ILE 72 HA 0.00 0.14 0.62 -0.75 4.18 4.19 2dapA1 ILE 72 HB -0.17 0.06 0.03 -0.04 1.89 1.77 2dapA1 ILE 72 HG12 0.00 0.10 0.09 -0.04 1.49 1.64 2dapA1 ILE 72 HG13 0.00 -0.09 0.24 -0.04 1.21 1.33 2dapA1 ILE 72 HG23 -0.42 -0.00 -0.14 -0.04 0.93 0.33 2dapA1 ILE 72 HD13 0.05 -0.03 -0.03 -0.04 0.88 0.83 2dapA1 PRO 73 HA -0.14 0.08 0.44 -0.51 4.44 4.31 2dapA1 PRO 73 HB2 -0.06 0.07 0.06 -0.04 2.28 2.32 2dapA1 PRO 73 HB3 -0.08 0.04 0.02 -0.04 2.02 1.96 2dapA1 PRO 73 HG2 -0.05 0.08 -0.07 -0.04 2.03 1.94 2dapA1 PRO 73 HG3 -0.53 -0.01 -0.03 -0.04 2.03 1.42 2dapA1 PRO 73 HD2 -0.07 0.38 -0.23 -0.04 3.68 3.71 2dapA1 PRO 73 HD3 -0.24 -0.01 -0.04 -0.04 3.65 3.32 2dapA1 GLU 74 H -0.03 0.30 -0.12 -0.55 8.60 8.20 2dapA1 GLU 74 HA -0.01 0.10 0.39 -0.75 4.29 4.01 2dapA1 GLU 74 HB2 -0.00 0.01 -0.01 -0.04 2.09 2.05 2dapA1 GLU 74 HB3 -0.01 0.00 0.05 -0.04 1.99 2.00 2dapA1 GLU 74 HG2 -0.00 0.35 0.14 -0.04 2.34 2.78 2dapA1 GLU 74 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 2dapA1 GLN 75 H 0.03 0.27 -0.21 -0.55 8.47 8.01 2dapA1 GLN 75 HA -0.03 0.15 0.60 -0.75 4.36 4.32 2dapA1 GLN 75 HB2 0.18 0.32 0.15 -0.04 2.15 2.75 2dapA1 GLN 75 HB3 0.32 -0.07 -0.03 -0.04 2.02 2.21 2dapA1 GLN 75 HG2 0.04 0.01 -0.05 -0.04 2.40 2.35 2dapA1 GLN 75 HG3 0.04 -0.09 -0.05 -0.04 2.39 2.25 2dapA1 GLN 75 HE21 0.14 -0.11 -0.08 -0.04 6.97 6.88 2dapA1 GLN 75 HE22 0.34 0.05 -0.08 -0.04 7.69 7.96 2dapA1 ALA 76 H 0.09 0.47 0.00 -0.55 8.40 8.41 2dapA1 ALA 76 HA 0.36 -0.05 0.34 -0.75 4.34 4.24 2dapA1 ALA 76 HB3 0.13 -0.02 0.10 -0.04 1.41 1.58 2dapA1 PRO 77 HA 0.00 0.05 0.46 -0.51 4.44 4.44 2dapA1 PRO 77 HB2 -0.03 0.06 -0.06 -0.04 2.28 2.21 2dapA1 PRO 77 HB3 -0.04 0.04 -0.00 -0.04 2.02 1.98 2dapA1 PRO 77 HG2 -0.02 0.11 -0.01 -0.04 2.03 2.07 2dapA1 PRO 77 HG3 -0.02 -0.05 -0.06 -0.04 2.03 1.86 2dapA1 PRO 77 HD2 0.00 0.22 -0.38 -0.04 3.68 3.49 2dapA1 PRO 77 HD3 0.04 0.15 -0.02 -0.04 3.65 3.78 2dapA1 LYS 78 H -0.09 0.33 -0.20 -0.55 8.42 7.91 2dapA1 LYS 78 HA -0.06 0.07 0.36 -0.75 4.32 3.94 2dapA1 LYS 78 HB2 -0.62 0.06 0.03 -0.04 1.87 1.31 2dapA1 LYS 78 HB3 -0.18 -0.03 0.03 -0.04 1.79 1.56 2dapA1 LYS 78 HG2 -0.12 0.04 0.10 -0.04 1.46 1.43 2dapA1 LYS 78 HG3 -0.19 -0.05 0.05 -0.04 1.46 1.22 2dapA1 LYS 78 HD2 -0.07 -0.02 0.01 -0.04 1.69 1.57 2dapA1 LYS 78 HD3 -0.06 -0.00 -0.02 -0.04 1.68 1.55 2dapA1 LYS 78 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2dapA1 LYS 78 HE3 -0.05 0.07 0.01 -0.04 2.99 2.99 2dapA1 PHE 79 H -0.04 0.28 -0.34 -0.55 8.34 7.69 2dapA1 PHE 79 HA 0.26 0.06 0.43 -0.75 4.62 4.62 2dapA1 PHE 79 HB2 0.04 0.16 0.02 -0.04 3.15 3.33 2dapA1 PHE 79 HB3 0.03 -0.01 -0.05 -0.04 3.06 2.99 2dapA1 PHE 79 HD2 -0.05 0.04 -0.13 -0.04 7.28 7.10 2dapA1 PHE 79 HE2 -0.07 -0.04 -0.14 -0.04 7.38 7.10 2dapA1 PHE 79 HZ -0.01 -0.09 -0.11 -0.04 7.32 7.07 2dapA1 ALA 80 H 0.10 0.23 -0.31 -0.55 8.40 7.88 2dapA1 ALA 80 HA 0.06 0.17 0.40 -0.75 4.34 4.21 2dapA1 ALA 80 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 2dapA1 GLN 81 H -0.07 0.20 -0.52 -0.55 8.47 7.55 2dapA1 GLN 81 HA -0.21 0.14 0.35 -0.75 4.36 3.88 2dapA1 GLN 81 HB2 -0.76 0.08 0.04 -0.04 2.15 1.47 2dapA1 GLN 81 HB3 -0.47 -0.03 0.10 -0.04 2.02 1.57 2dapA1 GLN 81 HG2 -0.16 0.04 -0.04 -0.04 2.40 2.19 2dapA1 GLN 81 HG3 -0.13 0.14 0.05 -0.04 2.39 2.41 2dapA1 GLN 81 HE21 -0.08 -0.08 -0.05 -0.04 6.97 6.72 2dapA1 GLN 81 HE22 -0.09 0.01 -0.05 -0.04 7.69 7.51 2dapA1 PHE 82 H 0.08 0.29 -0.48 -0.55 8.34 7.68 2dapA1 PHE 82 HA -0.02 0.20 0.90 -0.75 4.62 4.95 2dapA1 PHE 82 HB2 0.00 0.01 -0.07 -0.04 3.15 3.05 2dapA1 PHE 82 HB3 -0.03 -0.04 -0.05 -0.04 3.06 2.90 2dapA1 PHE 82 HD2 -0.04 0.05 -0.00 -0.04 7.28 7.25 2dapA1 PHE 82 HE2 -0.09 0.00 -0.02 -0.04 7.38 7.22 2dapA1 PHE 82 HZ -0.07 -0.05 -0.04 -0.04 7.32 7.12 2dapA1 ALA 83 H 0.10 0.36 0.04 -0.55 8.40 8.35 2dapA1 ALA 83 HA 0.04 0.12 0.27 -0.75 4.34 4.02 2dapA1 ALA 83 HB3 0.04 0.05 -0.08 -0.04 1.41 1.39 2dapA1 CYS 84 H 0.02 0.39 0.26 -0.55 8.50 8.62 2dapA1 CYS 84 HA 0.03 0.18 0.68 -0.75 4.58 4.72 2dapA1 CYS 84 HB2 0.01 0.04 0.26 -0.04 2.97 3.23 2dapA1 CYS 84 HB3 0.04 -0.01 0.09 -0.04 2.97 3.05 2dapA1 THR 85 H 0.04 0.29 0.35 -0.55 8.28 8.41 2dapA1 THR 85 HA -0.02 0.38 1.17 -0.75 4.39 5.16 2dapA1 THR 85 HB 0.06 -0.12 -0.05 -0.04 4.32 4.16 2dapA1 THR 85 HG23 0.09 0.06 -0.30 -0.04 1.22 1.03 2dapA1 VAL 86 H 0.04 0.44 0.34 -0.55 8.24 8.51 2dapA1 VAL 86 HA 0.10 0.32 1.10 -0.75 4.13 4.90 2dapA1 VAL 86 HB 0.37 -0.11 0.09 -0.04 2.12 2.43 2dapA1 VAL 86 HG13 0.22 0.05 -0.06 -0.04 0.97 1.14 2dapA1 VAL 86 HG23 0.07 0.03 -0.21 -0.04 0.95 0.79 2dapA1 ASP 87 H 0.10 0.65 0.35 -0.55 8.40 8.95 2dapA1 ASP 87 HA 0.10 0.31 0.91 -0.75 4.63 5.19 2dapA1 ASP 87 HB2 0.08 -0.10 0.22 -0.04 2.71 2.86 2dapA1 ASP 87 HB3 0.10 0.12 0.02 -0.04 2.70 2.89 2dapA1 THR 88 H 0.06 0.24 0.10 -0.55 8.28 8.12 2dapA1 THR 88 HA 0.00 0.24 0.73 -0.75 4.39 4.60 2dapA1 THR 88 HB -0.02 0.07 0.11 -0.04 4.32 4.44 2dapA1 THR 88 HG23 0.04 0.00 -0.27 -0.04 1.22 0.95 2dapA1 TYR 89 H 0.12 0.03 -0.21 -0.55 8.29 7.68 2dapA1 TYR 89 HA -0.15 -0.03 0.38 -0.75 4.56 4.01 2dapA1 TYR 89 HB2 -0.28 0.03 0.08 -0.04 3.06 2.85 2dapA1 TYR 89 HB3 -0.17 -0.02 0.12 -0.04 2.98 2.87 2dapA1 TYR 89 HD2 -0.23 0.01 -0.04 -0.04 7.15 6.84 2dapA1 TYR 89 HE2 -0.11 0.11 -0.15 -0.04 6.85 6.66 2dapA1 ASP 90 H -0.32 0.07 0.20 -0.55 8.40 7.80 2dapA1 ASP 90 HA -0.53 0.32 1.00 -0.75 4.63 4.66 2dapA1 ASP 90 HB2 -0.41 0.03 0.27 -0.04 2.71 2.56 2dapA1 ASP 90 HB3 -0.29 0.15 0.05 -0.04 2.70 2.57 2dapA1 ASN 91 H -1.26 0.11 -0.19 -0.55 8.53 6.65 2dapA1 ASN 91 HA -0.33 0.13 0.61 -0.75 4.76 4.42 2dapA1 ASN 91 HB2 -0.28 0.04 0.06 -0.04 2.88 2.66 2dapA1 ASN 91 HB3 -0.59 -0.00 0.12 -0.04 2.79 2.28 2dapA1 ASN 91 HD21 0.01 0.08 -0.01 -0.04 7.03 7.07 2dapA1 ASN 91 HD22 0.07 0.04 0.01 -0.04 7.74 7.82 2dapA1 HIS 92 H -0.27 0.37 0.15 -0.55 8.41 8.12 2dapA1 HIS 92 HA -0.13 0.05 0.23 -0.75 4.63 4.02 2dapA1 HIS 92 HB2 -0.11 -0.00 0.11 -0.04 3.26 3.21 2dapA1 HIS 92 HB3 -0.06 0.05 -0.00 -0.04 3.20 3.15 2dapA1 HIS 92 HD2 -0.18 0.01 0.08 -0.04 6.97 6.82 2dapA1 HIS 92 HE1 -0.01 -0.12 -0.09 -0.04 7.75 7.49 2dapA1 ARG 93 H -0.04 0.08 -0.22 -0.55 8.46 7.72 2dapA1 ARG 93 HA 0.01 0.15 0.44 -0.75 4.34 4.19 2dapA1 ASP 94 H -0.04 0.32 -0.29 -0.55 8.40 7.84 2dapA1 ASP 94 HA 0.07 0.17 0.74 -0.75 4.63 4.86 2dapA1 ASP 94 HB2 0.07 -0.02 -0.01 -0.04 2.71 2.70 2dapA1 ASP 94 HB3 0.19 0.03 0.01 -0.04 2.70 2.89 2dapA1 ILE 95 H -0.00 0.31 -0.22 -0.55 8.25 7.78 2dapA1 ILE 95 HA 0.26 -0.03 0.25 -0.75 4.18 3.90 2dapA1 ILE 95 HB 0.03 0.15 0.05 -0.04 1.89 2.08 2dapA1 ILE 95 HG12 -0.12 -0.02 -0.12 -0.04 1.49 1.19 2dapA1 ILE 95 HG13 -0.23 0.12 -0.30 -0.04 1.21 0.76 2dapA1 ILE 95 HG23 0.08 -0.02 -0.20 -0.04 0.93 0.75 2dapA1 ILE 95 HD13 -0.17 0.00 -0.08 -0.04 0.88 0.59 2dapA1 PRO 96 HA 0.03 0.07 0.37 -0.51 4.44 4.41 2dapA1 PRO 96 HB2 0.02 0.06 -0.03 -0.04 2.28 2.29 2dapA1 PRO 96 HB3 0.03 0.05 0.05 -0.04 2.02 2.10 2dapA1 PRO 96 HG2 0.04 0.00 -0.00 -0.04 2.03 2.03 2dapA1 PRO 96 HG3 0.03 0.10 0.02 -0.04 2.03 2.14 2dapA1 PRO 96 HD2 0.05 0.02 -0.37 -0.04 3.68 3.34 2dapA1 PRO 96 HD3 0.04 0.15 0.03 -0.04 3.65 3.83 2dapA1 ARG 97 H 0.07 0.22 -0.30 -0.55 8.46 7.90 2dapA1 ARG 97 HA 0.02 0.08 0.44 -0.75 4.34 4.12 2dapA1 HIS 98 H 0.20 0.68 0.00 -0.55 8.41 8.75 2dapA1 HIS 98 HA -0.04 0.02 0.29 -0.75 4.63 4.15 2dapA1 HIS 98 HB2 -0.01 -0.04 0.03 -0.04 3.26 3.20 2dapA1 HIS 98 HB3 0.19 0.11 0.07 -0.04 3.20 3.52 2dapA1 HIS 98 HD2 -0.24 0.06 0.01 -0.04 6.97 6.75 2dapA1 HIS 98 HE1 0.01 -0.10 -0.04 -0.04 7.75 7.58 2dapA1 ARG 99 H 0.02 0.40 -0.54 -0.55 8.46 7.78 2dapA1 ARG 99 HA -0.25 0.03 0.58 -0.75 4.34 3.94 2dapA1 ARG 99 HB2 -0.07 -0.08 -0.03 -0.04 1.90 1.68 2dapA1 ARG 99 HB3 0.00 0.12 0.00 -0.04 1.80 1.88 2dapA1 ARG 99 HG2 -0.00 -0.05 -0.03 -0.04 1.67 1.55 2dapA1 ARG 99 HG3 -0.04 0.15 -0.12 -0.04 1.67 1.62 2dapA1 ARG 99 HD2 -0.09 -0.03 -0.21 -0.04 3.22 2.86 2dapA1 ARG 99 HD3 -0.04 -0.08 -0.17 -0.04 3.22 2.89 2dapA1 GLN 100 H -0.04 0.40 -0.10 -0.55 8.47 8.18 2dapA1 GLN 100 HA -0.07 0.04 0.41 -0.75 4.36 3.99 2dapA1 GLN 100 HB2 -0.03 0.13 0.28 -0.04 2.15 2.49 2dapA1 GLN 100 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.96 2dapA1 GLN 100 HG2 -0.02 0.13 0.12 -0.04 2.40 2.59 2dapA1 GLN 100 HG3 -0.01 -0.06 0.04 -0.04 2.39 2.32 2dapA1 GLN 100 HE21 -0.03 0.01 0.00 -0.04 6.97 6.91 2dapA1 GLN 100 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.58 2dapA1 VAL 101 H -0.07 0.48 -0.04 -0.55 8.24 8.06 2dapA1 VAL 101 HA -0.06 0.06 0.42 -0.75 4.13 3.80 2dapA1 VAL 101 HB -0.03 -0.01 0.07 -0.04 2.12 2.10 2dapA1 VAL 101 HG13 -0.05 0.07 0.02 -0.04 0.97 0.97 2dapA1 VAL 101 HG23 -0.04 0.01 -0.08 -0.04 0.95 0.80 2dapA1 MET 102 H -0.19 0.36 -0.27 -0.55 8.47 7.82 2dapA1 MET 102 HA -0.11 0.04 0.38 -0.75 4.52 4.07 2dapA1 MET 102 HB2 -0.27 0.07 0.16 -0.04 2.15 2.07 2dapA1 MET 102 HB3 -0.16 -0.03 -0.02 -0.04 2.03 1.77 2dapA1 MET 102 HG2 -0.50 0.17 0.11 -0.04 2.63 2.37 2dapA1 MET 102 HG3 -0.63 -0.11 -0.03 -0.04 2.56 1.74 2dapA1 MET 102 HE3 -0.00 0.02 -0.10 -0.04 2.10 1.97 2dapA1 ASN 103 H -0.13 0.47 -0.34 -0.55 8.53 7.98 2dapA1 ASN 103 HA -0.16 -0.18 0.57 -0.75 4.76 4.24 2dapA1 ASN 103 HB2 -0.15 0.09 0.23 -0.04 2.88 3.00 2dapA1 ASN 103 HB3 -0.11 0.26 0.24 -0.04 2.79 3.14 2dapA1 ASN 103 HD21 -0.09 0.02 -0.03 -0.04 7.03 6.89 2dapA1 ASN 103 HD22 -0.08 0.04 -0.04 -0.04 7.74 7.62 2dapA1 GLU 104 H -0.08 0.40 -0.06 -0.55 8.60 8.31 2dapA1 GLU 104 HA -0.06 0.04 0.43 -0.75 4.29 3.95 2dapA1 GLU 104 HB2 -0.06 0.09 0.09 -0.04 2.09 2.17 2dapA1 GLU 104 HB3 -0.05 -0.01 0.04 -0.04 1.99 1.92 2dapA1 GLU 104 HG2 -0.05 -0.03 0.06 -0.04 2.34 2.28 2dapA1 GLU 104 HG3 -0.06 0.28 0.17 -0.04 2.34 2.69 2dapA1 ALA 105 H -0.07 0.31 -0.31 -0.55 8.40 7.78 2dapA1 ALA 105 HA -0.07 0.05 0.38 -0.75 4.34 3.95 2dapA1 ALA 105 HB3 -0.06 0.04 0.09 -0.04 1.41 1.44 2dapA1 ALA 106 H -0.08 0.54 0.02 -0.55 8.40 8.33 2dapA1 ALA 106 HA -0.04 0.17 0.45 -0.75 4.34 4.16 2dapA1 ALA 106 HB3 -0.06 0.05 0.10 -0.04 1.41 1.46 2dapA1 THR 107 H -0.08 0.56 0.02 -0.55 8.28 8.23 2dapA1 THR 107 HA -0.04 0.00 0.30 -0.75 4.39 3.89 2dapA1 THR 107 HB -0.04 -0.02 -0.06 -0.04 4.32 4.15 2dapA1 THR 107 HG23 -0.08 -0.04 -0.07 -0.04 1.22 0.98 2dapA1 ALA 108 H -0.06 0.32 -0.43 -0.55 8.40 7.69 2dapA1 ALA 108 HA -0.05 -0.01 0.42 -0.75 4.34 3.95 2dapA1 ALA 108 HB3 -0.06 0.01 0.11 -0.04 1.41 1.43 2dapA1 ALA 109 H -0.06 0.26 -0.45 -0.55 8.40 7.60 2dapA1 ALA 109 HA -0.07 0.13 0.88 -0.75 4.34 4.52 2dapA1 ALA 109 HB3 -0.09 -0.00 0.05 -0.04 1.41 1.33 2dapA1 GLY 110 H -0.03 0.24 -0.10 -0.55 8.43 7.99 2dapA1 GLY 110 HA2 -0.01 -0.03 0.29 -0.51 4.01 3.75 2dapA1 GLY 110 HA3 -0.01 0.06 0.54 -0.51 4.01 4.09 2dapA1 ASN 111 H -0.01 0.30 -0.01 -0.55 8.53 8.26 2dapA1 ASN 111 HA 0.03 0.22 0.94 -0.75 4.76 5.19 2dapA1 ASN 111 HB2 0.03 -0.09 -0.09 -0.04 2.88 2.68 2dapA1 ASN 111 HB3 0.02 0.07 -0.13 -0.04 2.79 2.71 2dapA1 ASN 111 HD21 -0.04 0.12 -0.23 -0.04 7.03 6.84 2dapA1 ASN 111 HD22 0.00 -0.04 -0.33 -0.04 7.74 7.33 2dapA1 VAL 112 H 0.06 0.15 0.19 -0.55 8.24 8.09 2dapA1 VAL 112 HA 0.10 0.14 0.89 -0.75 4.13 4.50 2dapA1 VAL 112 HB 0.11 0.01 0.11 -0.04 2.12 2.31 2dapA1 VAL 112 HG13 0.36 -0.02 -0.22 -0.04 0.97 1.05 2dapA1 VAL 112 HG23 0.14 -0.02 -0.18 -0.04 0.95 0.85 2dapA1 ALA 113 H 0.05 0.65 0.22 -0.55 8.40 8.78 2dapA1 ALA 113 HA 0.06 0.22 1.11 -0.75 4.34 4.97 2dapA1 ALA 113 HB3 -0.02 -0.02 -0.03 -0.04 1.41 1.30 2dapA1 LEU 114 H 0.09 0.64 0.30 -0.55 8.37 8.86 2dapA1 LEU 114 HA 0.12 0.22 0.88 -0.75 4.35 4.82 2dapA1 LEU 114 HB2 0.12 0.07 0.16 -0.04 1.64 1.95 2dapA1 LEU 114 HB3 0.04 -0.11 0.01 -0.04 1.64 1.55 2dapA1 LEU 114 HG 0.22 0.08 -0.05 -0.04 1.64 1.85 2dapA1 LEU 114 HD13 0.04 0.02 -0.23 -0.04 0.93 0.72 2dapA1 LEU 114 HD23 0.18 0.02 -0.22 -0.04 0.89 0.83 2dapA1 VAL 115 H 0.04 0.62 0.29 -0.55 8.24 8.64 2dapA1 VAL 115 HA 0.11 0.07 0.99 -0.75 4.13 4.55 2dapA1 VAL 115 HB 0.25 -0.10 -0.03 -0.04 2.12 2.20 2dapA1 VAL 115 HG13 -0.11 0.03 -0.15 -0.04 0.97 0.70 2dapA1 VAL 115 HG23 0.03 0.04 -0.19 -0.04 0.95 0.79 2dapA1 SER 116 H 0.16 -0.06 0.04 -0.55 8.46 8.06 2dapA1 SER 116 HA 0.01 -0.09 0.14 -0.75 4.49 3.79 2dapA1 SER 116 HB2 0.01 0.01 -0.08 -0.04 3.95 3.85 2dapA1 SER 116 HB3 -0.07 -0.01 0.10 -0.04 3.93 3.91 2dapA1 THR 117 H -0.03 0.52 0.08 -0.55 8.28 8.31 2dapA1 THR 117 HA -0.19 0.08 0.51 -0.75 4.39 4.04 2dapA1 THR 117 HB -0.19 -0.09 -0.00 -0.04 4.32 4.00 2dapA1 THR 117 HG23 -0.38 0.02 -0.25 -0.04 1.22 0.56 2dapA1 GLY 118 H 0.08 0.19 0.14 -0.55 8.43 8.29 2dapA1 GLY 118 HA2 0.13 0.03 0.32 -0.51 4.01 3.99 2dapA1 GLY 118 HA3 0.01 0.17 0.90 -0.51 4.01 4.58 2dapA1 TRP 119 H -0.03 0.06 0.13 -0.55 7.97 7.59 2dapA1 TRP 119 HA 0.21 -0.02 0.95 -0.75 4.62 5.00 2dapA1 TRP 119 HB2 -0.01 0.03 -0.00 -0.04 3.23 3.21 2dapA1 TRP 119 HB3 0.47 0.07 -0.05 -0.04 3.23 3.68 2dapA1 TRP 119 HD1 0.20 -0.06 -0.08 -0.04 7.22 7.25 2dapA1 TRP 119 HE1 0.08 0.01 0.01 -0.04 10.20 10.26 2dapA1 TRP 119 HE3 -1.08 -0.02 -0.29 -0.04 7.59 6.16 2dapA1 TRP 119 HZ2 0.11 -0.00 0.00 -0.04 7.44 7.51 2dapA1 TRP 119 HZ3 -0.17 0.10 -0.18 -0.04 7.13 6.85 2dapA1 TRP 119 HH2 -0.77 0.01 0.04 -0.04 7.19 6.43 2dapA1 ASP 120 H -0.63 0.10 -0.07 -0.55 8.40 7.25 2dapA1 ASP 120 HA 0.02 -0.12 0.04 -0.75 4.63 3.81 2dapA1 ASP 120 HB2 -0.40 0.09 -0.11 -0.04 2.71 2.25 2dapA1 ASP 120 HB3 -0.53 -0.01 0.05 -0.04 2.70 2.17 2dapA1 PRO 121 HA 0.11 -0.02 0.12 -0.51 4.44 4.14 2dapA1 PRO 121 HB2 -0.04 0.28 -0.04 -0.04 2.28 2.45 2dapA1 PRO 121 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 2dapA1 PRO 121 HG2 -0.16 0.13 -0.33 -0.04 2.03 1.63 2dapA1 PRO 121 HG3 -0.31 0.12 -0.03 -0.04 2.03 1.77 2dapA1 PRO 121 HD2 -0.31 0.07 0.23 -0.04 3.68 3.63 2dapA1 PRO 121 HD3 -0.50 0.10 0.23 -0.04 3.65 3.44 2dapA1 GLY 122 H 0.09 0.12 -0.09 -0.55 8.43 8.01 2dapA1 GLY 122 HA2 0.01 0.10 0.21 -0.51 4.01 3.82 2dapA1 GLY 122 HA3 0.11 0.28 0.53 -0.51 4.01 4.41 2dapA1 MET 123 H 0.34 0.38 0.11 -0.55 8.47 8.75 2dapA1 MET 123 HA 0.29 0.10 0.41 -0.75 4.52 4.56 2dapA1 MET 123 HB2 0.62 -0.01 0.16 -0.04 2.15 2.87 2dapA1 MET 123 HB3 0.53 0.04 0.04 -0.04 2.03 2.59 2dapA1 MET 123 HG2 0.51 0.07 0.17 -0.04 2.63 3.34 2dapA1 MET 123 HG3 0.60 0.03 0.04 -0.04 2.56 3.19 2dapA1 MET 123 HE3 0.23 0.01 0.01 -0.04 2.10 2.31 2dapA1 PHE 124 H 0.49 0.67 -0.13 -0.55 8.34 8.81 2dapA1 PHE 124 HA 0.18 0.10 0.41 -0.75 4.62 4.56 2dapA1 PHE 124 HB2 0.26 -0.01 0.10 -0.04 3.15 3.46 2dapA1 PHE 124 HB3 0.19 -0.00 -0.10 -0.04 3.06 3.10 2dapA1 PHE 124 HD2 0.40 -0.06 -0.17 -0.04 7.28 7.40 2dapA1 PHE 124 HE2 0.24 0.05 -0.18 -0.04 7.38 7.45 2dapA1 PHE 124 HZ 0.18 -0.03 -0.34 -0.04 7.32 7.09 2dapA1 SER 125 H 0.25 0.03 -0.44 -0.55 8.46 7.75 2dapA1 SER 125 HA 0.12 0.09 0.38 -0.75 4.49 4.33 2dapA1 SER 125 HB2 0.10 0.17 0.06 -0.04 3.95 4.23 2dapA1 SER 125 HB3 0.08 0.06 -0.01 -0.04 3.93 4.01 2dapA1 ILE 126 H 0.13 0.42 -0.14 -0.55 8.25 8.11 2dapA1 ILE 126 HA 0.01 0.06 0.38 -0.75 4.18 3.88 2dapA1 ILE 126 HB 0.13 0.10 0.12 -0.04 1.89 2.20 2dapA1 ILE 126 HG12 0.12 0.11 -0.10 -0.04 1.49 1.58 2dapA1 ILE 126 HG13 0.14 -0.06 -0.03 -0.04 1.21 1.21 2dapA1 ILE 126 HG23 0.26 0.01 -0.12 -0.04 0.93 1.03 2dapA1 ILE 126 HD13 0.32 -0.01 -0.07 -0.04 0.88 1.08 2dapA1 ASN 127 H 0.03 0.38 -0.26 -0.55 8.53 8.13 2dapA1 ASN 127 HA 0.05 0.02 0.38 -0.75 4.76 4.46 2dapA1 ASN 127 HB2 -0.14 0.07 0.14 -0.04 2.88 2.91 2dapA1 ASN 127 HB3 -0.12 -0.01 -0.05 -0.04 2.79 2.57 2dapA1 ASN 127 HD21 -1.28 -0.04 -0.01 -0.04 7.03 5.66 2dapA1 ASN 127 HD22 -0.54 0.49 0.09 -0.04 7.74 7.74 2dapA1 ARG 128 H 0.03 0.43 -0.25 -0.55 8.46 8.11 2dapA1 ARG 128 HA -0.03 0.03 0.39 -0.75 4.34 3.98 2dapA1 ARG 128 HB2 0.03 0.11 0.17 -0.04 1.90 2.16 2dapA1 ARG 128 HB3 -0.01 -0.01 -0.09 -0.04 1.80 1.65 2dapA1 ARG 128 HG2 -0.03 -0.01 -0.05 -0.04 1.67 1.54 2dapA1 ARG 128 HG3 0.00 0.06 0.00 -0.04 1.67 1.69 2dapA1 ARG 128 HD2 0.05 -0.03 -0.04 -0.04 3.22 3.16 2dapA1 ARG 128 HD3 0.01 0.00 -0.07 -0.04 3.22 3.12 2dapA1 VAL 129 H -0.01 0.42 -0.23 -0.55 8.24 7.87 2dapA1 VAL 129 HA -0.05 0.05 0.40 -0.75 4.13 3.77 2dapA1 VAL 129 HB -0.11 0.10 0.17 -0.04 2.12 2.23 2dapA1 VAL 129 HG13 -0.12 -0.00 -0.09 -0.04 0.97 0.72 2dapA1 VAL 129 HG23 -0.02 0.02 0.01 -0.04 0.95 0.92 2dapA1 TYR 130 H 0.06 0.55 -0.01 -0.55 8.29 8.33 2dapA1 TYR 130 HA -0.02 0.04 0.32 -0.75 4.56 4.15 2dapA1 TYR 130 HB2 -0.04 0.03 0.11 -0.04 3.06 3.13 2dapA1 TYR 130 HB3 -0.02 -0.01 -0.08 -0.04 2.98 2.83 2dapA1 TYR 130 HD2 -0.01 0.01 -0.07 -0.04 7.15 7.03 2dapA1 TYR 130 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.79 2dapA1 ALA 131 H 0.06 0.43 -0.20 -0.55 8.40 8.15 2dapA1 ALA 131 HA 0.01 0.01 0.38 -0.75 4.34 3.99 2dapA1 ALA 131 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 2dapA1 ALA 132 H -0.11 0.39 -0.30 -0.55 8.40 7.84 2dapA1 ALA 132 HA -0.75 0.10 0.49 -0.75 4.34 3.43 2dapA1 ALA 132 HB3 -0.28 -0.01 0.05 -0.04 1.41 1.13 2dapA1 ALA 133 H -0.03 0.34 -0.27 -0.55 8.40 7.88 2dapA1 ALA 133 HA 0.01 0.04 0.38 -0.75 4.34 4.02 2dapA1 ALA 133 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 2dapA1 VAL 134 H 0.03 0.52 -0.03 -0.55 8.24 8.21 2dapA1 VAL 134 HA 0.02 0.03 0.47 -0.75 4.13 3.90 2dapA1 VAL 134 HB 0.02 0.05 0.07 -0.04 2.12 2.23 2dapA1 VAL 134 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.76 2dapA1 VAL 134 HG23 0.05 -0.01 0.01 -0.04 0.95 0.96 2dapA1 LEU 135 H 0.01 0.41 -0.37 -0.55 8.37 7.88 2dapA1 LEU 135 HA 0.04 0.03 0.73 -0.75 4.35 4.39 2dapA1 LEU 135 HB2 0.07 0.20 0.04 -0.04 1.64 1.91 2dapA1 LEU 135 HB3 0.13 -0.01 -0.14 -0.04 1.64 1.57 2dapA1 LEU 135 HG 0.02 -0.06 -0.24 -0.04 1.64 1.32 2dapA1 LEU 135 HD13 0.09 -0.02 -0.28 -0.04 0.93 0.68 2dapA1 LEU 135 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 2dapA1 ALA 136 H 0.05 0.15 0.05 -0.55 8.40 8.11 2dapA1 ALA 136 HA 0.09 0.14 0.32 -0.75 4.34 4.13 2dapA1 ALA 136 HB3 0.04 -0.02 0.09 -0.04 1.41 1.48 2dapA1 GLU 137 H 0.06 0.11 -0.02 -0.55 8.60 8.20 2dapA1 GLU 137 HA -0.08 0.15 0.90 -0.75 4.29 4.51 2dapA1 HIS 138 H -0.43 0.25 0.17 -0.55 8.41 7.86 2dapA1 HIS 138 HA 0.03 0.21 1.05 -0.75 4.63 5.17 2dapA1 HIS 138 HB2 0.03 -0.01 0.09 -0.04 3.26 3.33 2dapA1 HIS 138 HB3 0.03 0.06 -0.23 -0.04 3.20 3.02 2dapA1 HIS 138 HD2 -0.01 -0.12 -0.57 -0.04 6.97 6.23 2dapA1 HIS 138 HE1 0.00 -0.03 0.03 -0.04 7.75 7.71 2dapA1 GLN 139 H 0.16 0.49 0.40 -0.55 8.47 8.97 2dapA1 GLN 139 HA 0.04 0.14 0.85 -0.75 4.36 4.63 2dapA1 GLN 139 HB2 0.09 -0.03 0.13 -0.04 2.15 2.30 2dapA1 GLN 139 HB3 0.12 -0.02 -0.01 -0.04 2.02 2.07 2dapA1 GLN 139 HG2 0.03 0.03 0.07 -0.04 2.40 2.49 2dapA1 GLN 139 HG3 0.01 0.07 -0.19 -0.04 2.39 2.24 2dapA1 GLN 139 HE21 0.04 0.18 0.04 -0.04 6.97 7.19 2dapA1 GLN 139 HE22 0.05 -0.02 -0.05 -0.04 7.69 7.62 2dapA1 GLN 140 H -0.06 0.23 0.18 -0.55 8.47 8.28 2dapA1 GLN 140 HA 0.05 0.39 1.12 -0.75 4.36 5.16 2dapA1 GLN 140 HB2 0.05 0.02 -0.21 -0.04 2.15 1.96 2dapA1 GLN 140 HB3 -0.04 -0.06 0.02 -0.04 2.02 1.90 2dapA1 GLN 140 HG2 -0.04 -0.03 -0.14 -0.04 2.40 2.15 2dapA1 GLN 140 HG3 -0.02 0.04 -0.08 -0.04 2.39 2.29 2dapA1 GLN 140 HE21 -0.11 0.51 0.16 -0.04 6.97 7.49 2dapA1 GLN 140 HE22 -0.10 -0.04 -0.09 -0.04 7.69 7.42 2dapA1 HIS 141 H 0.09 0.67 0.35 -0.55 8.41 8.97 2dapA1 HIS 141 HA -0.14 0.13 0.87 -0.75 4.63 4.74 2dapA1 HIS 141 HB2 0.17 -0.00 0.02 -0.04 3.26 3.41 2dapA1 HIS 141 HB3 -0.41 -0.01 -0.12 -0.04 3.20 2.62 2dapA1 HIS 141 HD2 -0.19 -0.09 -0.09 -0.04 6.97 6.55 2dapA1 HIS 141 HE1 0.02 -0.15 -0.51 -0.04 7.75 7.07 2dapA1 THR 142 H -0.31 0.19 0.15 -0.55 8.28 7.76 2dapA1 THR 142 HA -0.19 0.29 1.07 -0.75 4.39 4.80 2dapA1 THR 142 HB -0.44 -0.05 0.14 -0.04 4.32 3.92 2dapA1 THR 142 HG23 -0.50 -0.01 -0.13 -0.04 1.22 0.53 2dapA1 PHE 143 H 0.07 0.70 0.37 -0.55 8.34 8.92 2dapA1 PHE 143 HA 0.14 0.18 0.96 -0.75 4.62 5.14 2dapA1 PHE 143 HB2 0.03 -0.09 0.13 -0.04 3.15 3.18 2dapA1 PHE 143 HB3 0.08 0.08 0.02 -0.04 3.06 3.20 2dapA1 PHE 143 HD2 -0.18 0.06 -0.10 -0.04 7.28 7.02 2dapA1 PHE 143 HE2 -0.13 -0.02 -0.13 -0.04 7.38 7.06 2dapA1 PHE 143 HZ -0.28 0.03 -0.28 -0.04 7.32 6.75 2dapA1 TRP 144 H 0.75 0.20 0.14 -0.55 7.97 8.51 2dapA1 TRP 144 HA 0.35 0.25 1.19 -0.75 4.62 5.66 2dapA1 TRP 144 HB2 0.06 -0.02 0.01 -0.04 3.23 3.24 2dapA1 TRP 144 HB3 0.18 -0.04 0.03 -0.04 3.23 3.36 2dapA1 TRP 144 HD1 0.26 0.02 -0.04 -0.04 7.22 7.42 2dapA1 TRP 144 HE1 0.11 -0.05 -0.11 -0.04 10.20 10.11 2dapA1 TRP 144 HE3 -0.82 0.01 -0.03 -0.04 7.59 6.72 2dapA1 TRP 144 HZ2 -0.03 -0.03 -0.08 -0.04 7.44 7.26 2dapA1 TRP 144 HZ3 -0.20 0.04 -0.03 -0.04 7.13 6.90 2dapA1 TRP 144 HH2 -0.07 -0.01 -0.03 -0.04 7.19 7.04 2dapA1 GLY 145 H 0.32 0.69 0.28 -0.55 8.43 9.16 2dapA1 GLY 145 HA2 0.54 -0.03 -0.01 -0.51 4.01 4.00 2dapA1 GLY 145 HA3 0.48 0.25 0.54 -0.51 4.01 4.78 2dapA1 PRO 146 HA 0.27 0.45 0.62 -0.51 4.44 5.27 2dapA1 PRO 146 HB2 0.08 -0.00 0.01 -0.04 2.28 2.34 2dapA1 PRO 146 HB3 0.12 0.03 0.18 -0.04 2.02 2.31 2dapA1 PRO 146 HG2 0.08 -0.01 0.07 -0.04 2.03 2.13 2dapA1 PRO 146 HG3 0.07 0.02 0.09 -0.04 2.03 2.16 2dapA1 PRO 146 HD2 0.13 0.09 0.21 -0.04 3.68 4.07 2dapA1 PRO 146 HD3 0.13 0.10 0.25 -0.04 3.65 4.09 2dapA1 GLY 147 H 0.24 0.38 0.31 -0.55 8.43 8.82 2dapA1 GLY 147 HA2 0.14 0.05 0.27 -0.51 4.01 3.97 2dapA1 GLY 147 HA3 0.21 0.09 0.59 -0.51 4.01 4.39 2dapA1 LEU 148 H 0.03 0.61 0.26 -0.55 8.37 8.73 2dapA1 LEU 148 HA -0.09 0.23 0.86 -0.75 4.35 4.60 2dapA1 LEU 148 HB2 0.16 0.04 0.10 -0.04 1.64 1.90 2dapA1 LEU 148 HB3 0.02 -0.05 0.15 -0.04 1.64 1.72 2dapA1 LEU 148 HG -0.18 -0.00 0.05 -0.04 1.64 1.47 2dapA1 LEU 148 HD13 0.02 0.01 0.06 -0.04 0.93 0.98 2dapA1 LEU 148 HD23 -0.02 -0.04 -0.38 -0.04 0.89 0.40 2dapA1 SER 149 H -0.15 0.50 0.37 -0.55 8.46 8.63 2dapA1 SER 149 HA -0.01 0.09 0.74 -0.75 4.49 4.55 2dapA1 SER 149 HB2 -0.06 0.11 0.09 -0.04 3.95 4.04 2dapA1 SER 149 HB3 -0.07 0.07 0.18 -0.04 3.93 4.06 2dapA1 GLN 150 H 0.06 0.22 0.23 -0.55 8.47 8.42 2dapA1 GLN 150 HA 0.00 0.15 0.52 -0.75 4.36 4.28 2dapA1 GLN 150 HB2 0.06 0.08 0.16 -0.04 2.15 2.40 2dapA1 GLN 150 HB3 0.00 -0.01 0.15 -0.04 2.02 2.11 2dapA1 GLN 150 HG2 0.02 -0.03 0.04 -0.04 2.40 2.38 2dapA1 GLN 150 HG3 -0.01 -0.03 -0.04 -0.04 2.39 2.27 2dapA1 GLN 150 HE21 0.02 0.10 0.04 -0.04 6.97 7.08 2dapA1 GLN 150 HE22 0.04 0.01 0.04 -0.04 7.69 7.74 2dapA1 GLY 151 H -0.03 0.13 -0.03 -0.55 8.43 7.96 2dapA1 GLY 151 HA2 -0.05 0.03 0.33 -0.51 4.01 3.81 2dapA1 GLY 151 HA3 -0.07 0.10 0.28 -0.51 4.01 3.81 2dapA1 HIS 152 H 0.13 0.06 -0.27 -0.55 8.41 7.78 2dapA1 HIS 152 HA -0.11 0.14 0.56 -0.75 4.63 4.47 2dapA1 HIS 152 HB2 -0.10 -0.01 0.05 -0.04 3.26 3.18 2dapA1 HIS 152 HB3 -0.04 0.07 -0.04 -0.04 3.20 3.15 2dapA1 HIS 152 HD2 -1.14 0.08 -0.05 -0.04 6.97 5.81 2dapA1 HIS 152 HE1 -0.42 -0.01 -0.02 -0.04 7.75 7.26 2dapA1 SER 153 H 0.02 0.41 -0.15 -0.55 8.46 8.20 2dapA1 SER 153 HA 0.00 0.04 0.31 -0.75 4.49 4.09 2dapA1 SER 153 HB2 -0.01 0.02 0.22 -0.04 3.95 4.13 2dapA1 SER 153 HB3 -0.01 0.11 0.11 -0.04 3.93 4.09 2dapA1 ASP 154 H -0.04 0.50 -0.06 -0.55 8.40 8.25 2dapA1 ASP 154 HA -0.05 0.15 0.70 -0.75 4.63 4.68 2dapA1 ASP 154 HB2 -0.04 0.00 0.12 -0.04 2.71 2.75 2dapA1 ASP 154 HB3 -0.03 -0.02 0.07 -0.04 2.70 2.68 2dapA1 ALA 155 H -0.17 0.21 -0.54 -0.55 8.40 7.35 2dapA1 ALA 155 HA -0.28 0.03 0.44 -0.75 4.34 3.77 2dapA1 ALA 155 HB3 -0.73 0.07 0.12 -0.04 1.41 0.83 2dapA1 LEU 156 H -0.06 0.41 -0.22 -0.55 8.37 7.96 2dapA1 LEU 156 HA -0.06 0.05 0.34 -0.75 4.35 3.92 2dapA1 LEU 156 HB2 -0.03 0.19 0.06 -0.04 1.64 1.82 2dapA1 LEU 156 HB3 -0.07 -0.06 -0.12 -0.04 1.64 1.36 2dapA1 LEU 156 HG 0.12 0.14 -0.04 -0.04 1.64 1.81 2dapA1 LEU 156 HD13 -0.07 -0.04 -0.19 -0.04 0.93 0.59 2dapA1 LEU 156 HD23 -0.20 -0.01 -0.06 -0.04 0.89 0.58 2dapA1 ARG 157 H -0.06 0.26 -0.30 -0.55 8.46 7.81 2dapA1 ARG 157 HA -0.05 0.08 0.34 -0.75 4.34 3.95 2dapA1 ARG 157 HB2 -0.04 0.01 0.08 -0.04 1.90 1.91 2dapA1 ARG 157 HB3 -0.04 -0.02 0.05 -0.04 1.80 1.75 2dapA1 ARG 157 HG2 -0.05 -0.07 -0.07 -0.04 1.67 1.45 2dapA1 ARG 157 HG3 -0.04 0.34 0.07 -0.04 1.67 2.00 2dapA1 ARG 157 HD2 -0.02 -0.11 -0.07 -0.04 3.22 2.98 2dapA1 ARG 157 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 2dapA1 ARG 158 H -0.07 0.32 -0.57 -0.55 8.46 7.59 2dapA1 ARG 158 HA -0.03 0.05 0.47 -0.75 4.34 4.08 2dapA1 ARG 158 HB2 -0.07 0.15 0.04 -0.04 1.90 1.98 2dapA1 ARG 158 HB3 -0.04 -0.08 0.10 -0.04 1.80 1.74 2dapA1 ARG 158 HG2 -0.04 -0.09 -0.03 -0.04 1.67 1.47 2dapA1 ARG 158 HG3 -0.07 0.47 0.13 -0.04 1.67 2.16 2dapA1 ARG 158 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.14 2dapA1 ARG 158 HD3 -0.04 -0.14 -0.01 -0.04 3.22 2.99 2dapA1 ILE 159 H -0.05 0.33 -0.37 -0.55 8.25 7.61 2dapA1 ILE 159 HA -0.02 0.07 0.59 -0.75 4.18 4.06 2dapA1 ILE 159 HB -0.04 0.09 0.13 -0.04 1.89 2.03 2dapA1 ILE 159 HG12 -0.03 -0.02 -0.03 -0.04 1.49 1.37 2dapA1 ILE 159 HG13 -0.05 0.07 0.03 -0.04 1.21 1.22 2dapA1 ILE 159 HG23 -0.01 0.03 -0.13 -0.04 0.93 0.78 2dapA1 ILE 159 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.70 2dapA1 PRO 160 HA -0.01 0.02 0.36 -0.51 4.44 4.30 2dapA1 PRO 160 HB2 -0.01 -0.02 0.02 -0.04 2.28 2.23 2dapA1 PRO 160 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 2dapA1 PRO 160 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.06 2dapA1 PRO 160 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 2dapA1 PRO 160 HD2 -0.01 0.06 0.31 -0.04 3.68 3.99 2dapA1 PRO 160 HD3 -0.01 0.22 0.24 -0.04 3.65 4.07 2dapA1 GLY 161 H -0.01 0.14 0.14 -0.55 8.43 8.14 2dapA1 GLY 161 HA2 -0.01 -0.09 0.36 -0.51 4.01 3.76 2dapA1 GLY 161 HA3 -0.00 0.09 0.40 -0.51 4.01 3.99 2dapA1 VAL 162 H -0.02 0.69 -0.40 -0.55 8.24 7.96 2dapA1 VAL 162 HA -0.01 0.01 0.72 -0.75 4.13 4.10 2dapA1 VAL 162 HB -0.04 0.23 0.11 -0.04 2.12 2.39 2dapA1 VAL 162 HG13 -0.07 -0.02 -0.32 -0.04 0.97 0.52 2dapA1 VAL 162 HG23 -0.02 -0.00 -0.03 -0.04 0.95 0.86 2dapA1 GLN 163 H -0.05 0.52 0.38 -0.55 8.47 8.77 2dapA1 GLN 163 HA -0.05 0.13 0.71 -0.75 4.36 4.39 2dapA1 GLN 163 HB2 -0.08 -0.03 0.10 -0.04 2.15 2.10 2dapA1 GLN 163 HB3 -0.06 -0.05 0.00 -0.04 2.02 1.87 2dapA1 GLN 163 HG2 -0.03 0.01 -0.03 -0.04 2.40 2.31 2dapA1 GLN 163 HG3 -0.02 0.12 0.02 -0.04 2.39 2.46 2dapA1 GLN 163 HE21 -0.00 -0.05 -0.05 -0.04 6.97 6.83 2dapA1 GLN 163 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.65 2dapA1 LYS 164 H -0.20 0.25 0.32 -0.55 8.42 8.24 2dapA1 LYS 164 HA -0.23 0.18 0.59 -0.75 4.32 4.10 2dapA1 LYS 164 HB2 -0.65 -0.13 0.04 -0.04 1.87 1.09 2dapA1 LYS 164 HB3 -1.46 0.04 0.03 -0.04 1.79 0.36 2dapA1 LYS 164 HG2 -0.14 0.05 0.11 -0.04 1.46 1.44 2dapA1 LYS 164 HG3 -0.16 0.10 -0.27 -0.04 1.46 1.08 2dapA1 LYS 164 HD2 -0.13 -0.10 -0.04 -0.04 1.69 1.37 2dapA1 LYS 164 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.61 2dapA1 LYS 164 HE2 0.06 0.04 0.00 -0.04 2.99 3.05 2dapA1 LYS 164 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2dapA1 ALA 165 H -0.15 0.28 0.18 -0.55 8.40 8.16 2dapA1 ALA 165 HA -0.08 0.27 0.75 -0.75 4.34 4.53 2dapA1 ALA 165 HB3 -0.08 0.02 -0.12 -0.04 1.41 1.20 2dapA1 VAL 166 H 0.07 0.60 0.42 -0.55 8.24 8.78 2dapA1 VAL 166 HA -0.02 0.07 0.82 -0.75 4.13 4.24 2dapA1 VAL 166 HB 0.17 0.01 -0.22 -0.04 2.12 2.04 2dapA1 VAL 166 HG13 -0.15 0.01 -0.03 -0.04 0.97 0.76 2dapA1 VAL 166 HG23 -0.14 0.02 0.06 -0.04 0.95 0.85 2dapA1 GLN 167 H -0.19 0.19 0.19 -0.55 8.47 8.12 2dapA1 GLN 167 HA -0.10 0.33 0.91 -0.75 4.36 4.75 2dapA1 GLN 167 HB2 0.08 0.04 -0.25 -0.04 2.15 1.98 2dapA1 GLN 167 HB3 0.01 -0.14 0.01 -0.04 2.02 1.86 2dapA1 GLN 167 HG2 0.12 0.08 -0.20 -0.04 2.40 2.36 2dapA1 GLN 167 HG3 0.42 0.03 -0.16 -0.04 2.39 2.64 2dapA1 GLN 167 HE21 -0.21 -0.02 -0.25 -0.04 6.97 6.45 2dapA1 GLN 167 HE22 -0.08 -0.11 -0.42 -0.04 7.69 7.03 2dapA1 TYR 168 H 0.02 0.81 0.31 -0.55 8.29 8.88 2dapA1 TYR 168 HA 0.01 0.25 0.99 -0.75 4.56 5.06 2dapA1 TYR 168 HB2 0.14 -0.00 0.16 -0.04 3.06 3.32 2dapA1 TYR 168 HB3 0.10 -0.00 -0.01 -0.04 2.98 3.03 2dapA1 TYR 168 HD2 0.24 0.01 -0.27 -0.04 7.15 7.08 2dapA1 TYR 168 HE2 0.13 0.01 -0.11 -0.04 6.85 6.84 2dapA1 THR 169 H 0.12 0.46 0.34 -0.55 8.28 8.65 2dapA1 THR 169 HA 0.10 0.19 0.89 -0.75 4.39 4.82 2dapA1 THR 169 HB 0.39 -0.06 0.02 -0.04 4.32 4.64 2dapA1 THR 169 HG23 0.22 0.03 -0.09 -0.04 1.22 1.33 2dapA1 LEU 170 H 0.22 0.69 0.33 -0.55 8.37 9.07 2dapA1 LEU 170 HA 0.23 0.15 0.98 -0.75 4.35 4.95 2dapA1 LEU 170 HB2 0.15 -0.06 0.19 -0.04 1.64 1.88 2dapA1 LEU 170 HB3 0.13 0.03 0.06 -0.04 1.64 1.82 2dapA1 LEU 170 HG 0.19 0.05 -0.24 -0.04 1.64 1.59 2dapA1 LEU 170 HD13 0.12 -0.01 -0.06 -0.04 0.93 0.94 2dapA1 LEU 170 HD23 0.14 0.02 -0.12 -0.04 0.89 0.88 2dapA1 PRO 171 HA 0.07 0.28 0.98 -0.51 4.44 5.26 2dapA1 PRO 171 HB2 0.17 -0.02 -0.02 -0.04 2.28 2.37 2dapA1 PRO 171 HB3 0.42 0.00 0.08 -0.04 2.02 2.49 2dapA1 PRO 171 HG2 0.09 -0.08 -0.10 -0.04 2.03 1.90 2dapA1 PRO 171 HG3 0.24 0.17 -0.30 -0.04 2.03 2.10 2dapA1 PRO 171 HD2 0.19 -0.01 0.15 -0.04 3.68 3.97 2dapA1 PRO 171 HD3 0.35 0.35 0.04 -0.04 3.65 4.35 2dapA1 SER 172 H 0.01 0.63 0.31 -0.55 8.46 8.85 2dapA1 SER 172 HA 0.01 0.08 0.60 -0.75 4.49 4.42 2dapA1 SER 172 HB2 0.02 0.14 0.10 -0.04 3.95 4.17 2dapA1 SER 172 HB3 0.03 0.07 0.28 -0.04 3.93 4.26 2dapA1 GLU 173 H -0.04 0.25 0.21 -0.55 8.60 8.47 2dapA1 GLU 173 HA -0.17 0.12 0.41 -0.75 4.29 3.89 2dapA1 ASP 174 H -0.05 0.09 -0.17 -0.55 8.40 7.72 2dapA1 ASP 174 HA -0.06 0.13 0.44 -0.75 4.63 4.38 2dapA1 ASP 174 HB2 -0.03 -0.04 0.03 -0.04 2.71 2.64 2dapA1 ASP 174 HB3 -0.03 0.07 -0.09 -0.04 2.70 2.61 2dapA1 ALA 175 H -0.05 0.09 -0.23 -0.55 8.40 7.66 2dapA1 ALA 175 HA -0.04 0.06 0.40 -0.75 4.34 4.00 2dapA1 ALA 175 HB3 0.11 0.08 0.09 -0.04 1.41 1.64 2dapA1 LEU 176 H -0.31 0.48 -0.20 -0.55 8.37 7.80 2dapA1 LEU 176 HA -0.94 0.02 0.27 -0.75 4.35 2.95 2dapA1 LEU 176 HB2 -0.41 0.00 0.15 -0.04 1.64 1.34 2dapA1 LEU 176 HB3 -0.42 0.04 -0.09 -0.04 1.64 1.13 2dapA1 LEU 176 HG -1.71 -0.04 -0.05 -0.04 1.64 -0.20 2dapA1 LEU 176 HD13 -0.47 0.02 -0.18 -0.04 0.93 0.26 2dapA1 LEU 176 HD23 -0.91 -0.01 -0.09 -0.04 0.89 -0.16 2dapA1 GLU 177 H -0.18 0.54 -0.20 -0.55 8.60 8.21 2dapA1 GLU 177 HA -0.12 0.05 0.44 -0.75 4.29 3.90 2dapA1 GLU 177 HB2 -0.10 0.14 0.17 -0.04 2.09 2.25 2dapA1 GLU 177 HB3 -0.07 0.00 -0.05 -0.04 1.99 1.83 2dapA1 GLU 177 HG2 -0.09 -0.00 0.00 -0.04 2.34 2.21 2dapA1 GLU 177 HG3 -0.06 -0.01 -0.01 -0.04 2.34 2.22 2dapA1 LYS 178 H -0.10 0.59 -0.23 -0.55 8.42 8.12 2dapA1 LYS 178 HA -0.05 0.04 0.37 -0.75 4.32 3.93 2dapA1 LYS 178 HB2 -0.07 0.10 0.10 -0.04 1.87 1.96 2dapA1 LYS 178 HB3 -0.05 -0.11 -0.33 -0.04 1.79 1.27 2dapA1 LYS 178 HG2 -0.03 -0.03 -0.03 -0.04 1.46 1.32 2dapA1 LYS 178 HG3 -0.05 0.07 -0.01 -0.04 1.46 1.43 2dapA1 LYS 178 HD2 -0.03 -0.05 -0.13 -0.04 1.69 1.43 2dapA1 LYS 178 HD3 -0.03 0.12 -0.08 -0.04 1.68 1.65 2dapA1 LYS 178 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2dapA1 LYS 178 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.90 2dapA1 ALA 179 H -0.11 0.68 -0.25 -0.55 8.40 8.17 2dapA1 ALA 179 HA -0.02 -0.13 0.36 -0.75 4.34 3.80 2dapA1 ALA 179 HB3 0.00 0.05 -0.00 -0.04 1.41 1.42 2dapA1 ARG 180 H -0.07 0.36 -0.43 -0.55 8.46 7.77 2dapA1 ARG 180 HA -0.00 0.08 0.38 -0.75 4.34 4.04 2dapA1 ARG 180 HB2 -0.06 0.16 0.08 -0.04 1.90 2.04 2dapA1 ARG 180 HB3 -0.03 -0.03 -0.01 -0.04 1.80 1.68 2dapA1 ARG 180 HG2 -0.03 -0.03 -0.04 -0.04 1.67 1.52 2dapA1 ARG 180 HG3 -0.09 0.06 -0.03 -0.04 1.67 1.57 2dapA1 ARG 180 HD2 -0.10 -0.00 -0.06 -0.04 3.22 3.02 2dapA1 ARG 180 HD3 -0.05 -0.02 -0.05 -0.04 3.22 3.06 2dapA1 ARG 181 H -0.03 0.22 -0.42 -0.55 8.46 7.68 2dapA1 ARG 181 HA -0.01 0.17 0.76 -0.75 4.34 4.51 2dapA1 ARG 181 HB2 -0.02 -0.02 0.06 -0.04 1.90 1.88 2dapA1 ARG 181 HB3 -0.02 -0.03 0.09 -0.04 1.80 1.80 2dapA1 ARG 181 HG2 -0.02 0.02 -0.09 -0.04 1.67 1.53 2dapA1 ARG 181 HG3 -0.03 0.24 -0.01 -0.04 1.67 1.82 2dapA1 ARG 181 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2dapA1 ARG 181 HD3 -0.03 -0.02 -0.05 -0.04 3.22 3.08 2dapA1 GLY 182 H 0.01 0.22 -0.43 -0.55 8.43 7.69 2dapA1 GLY 182 HA2 0.05 0.03 0.26 -0.51 4.01 3.84 2dapA1 GLY 182 HA3 0.03 0.10 0.48 -0.51 4.01 4.10 2dapA1 GLU 183 H -0.00 0.65 -0.01 -0.55 8.60 8.69 2dapA1 GLU 183 HA 0.01 0.21 0.81 -0.75 4.29 4.56 2dapA1 GLU 183 HB2 -0.02 -0.00 0.06 -0.04 2.09 2.09 2dapA1 GLU 183 HB3 -0.01 -0.04 0.15 -0.04 1.99 2.05 2dapA1 GLU 183 HG2 -0.01 0.03 -0.12 -0.04 2.34 2.20 2dapA1 GLU 183 HG3 -0.01 0.09 -0.32 -0.04 2.34 2.06 2dapA1 ALA 184 H 0.02 0.17 -0.35 -0.55 8.40 7.69 2dapA1 ALA 184 HA -0.02 0.21 0.84 -0.75 4.34 4.62 2dapA1 ALA 184 HB3 -0.25 0.01 -0.08 -0.04 1.41 1.05 2dapA1 GLY 185 H 0.07 0.21 -0.26 -0.55 8.43 7.90 2dapA1 GLY 185 HA2 0.17 0.10 0.29 -0.51 4.01 4.06 2dapA1 GLY 185 HA3 0.07 0.08 0.27 -0.51 4.01 3.91 2dapA1 ASP 186 H 0.05 0.05 -0.47 -0.55 8.40 7.48 2dapA1 ASP 186 HA 0.03 0.20 0.73 -0.75 4.63 4.84 2dapA1 ASP 186 HB2 0.01 -0.00 0.09 -0.04 2.71 2.77 2dapA1 ASP 186 HB3 0.02 0.00 -0.01 -0.04 2.70 2.66 2dapA1 LEU 187 H 0.10 0.39 -0.20 -0.55 8.37 8.10 2dapA1 LEU 187 HA 0.03 0.09 0.79 -0.75 4.35 4.51 2dapA1 LEU 187 HB2 0.01 0.12 0.10 -0.04 1.64 1.84 2dapA1 LEU 187 HB3 0.02 0.03 -0.15 -0.04 1.64 1.50 2dapA1 LEU 187 HG 0.00 0.01 -0.07 -0.04 1.64 1.54 2dapA1 LEU 187 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 2dapA1 LEU 187 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.77 2dapA1 THR 188 H 0.02 0.08 0.20 -0.55 8.28 8.04 2dapA1 THR 188 HA 0.03 0.32 0.91 -0.75 4.39 4.90 2dapA1 THR 188 HB -0.01 -0.07 0.19 -0.04 4.32 4.40 2dapA1 THR 188 HG23 -0.00 0.06 -0.06 -0.04 1.22 1.17 2dapA1 GLY 189 H 0.02 0.21 0.19 -0.55 8.43 8.30 2dapA1 GLY 189 HA2 0.08 0.11 0.44 -0.51 4.01 4.13 2dapA1 GLY 189 HA3 0.15 0.09 0.36 -0.51 4.01 4.10 2dapA1 LYS 190 H -0.04 0.05 -0.19 -0.55 8.42 7.69 2dapA1 LYS 190 HA -0.44 0.15 0.53 -0.75 4.32 3.80 2dapA1 LYS 190 HB2 -0.18 -0.07 0.05 -0.04 1.87 1.62 2dapA1 LYS 190 HB3 -0.47 0.33 -0.01 -0.04 1.79 1.60 2dapA1 LYS 190 HG2 -0.66 0.00 -0.06 -0.04 1.46 0.71 2dapA1 LYS 190 HG3 -0.19 -0.10 0.03 -0.04 1.46 1.16 2dapA1 LYS 190 HD2 -0.22 -0.01 0.03 -0.04 1.69 1.44 2dapA1 LYS 190 HD3 -0.59 0.10 -0.10 -0.04 1.68 1.04 2dapA1 LYS 190 HE2 -0.08 -0.08 0.00 -0.04 2.99 2.79 2dapA1 LYS 190 HE3 -0.06 0.04 -0.00 -0.04 2.99 2.92 2dapA1 GLN 191 H -0.00 0.13 -0.20 -0.55 8.47 7.86 2dapA1 GLN 191 HA 0.03 0.18 0.70 -0.75 4.36 4.51 2dapA1 GLN 191 HB2 0.01 0.03 0.09 -0.04 2.15 2.24 2dapA1 GLN 191 HB3 0.01 -0.00 0.13 -0.04 2.02 2.13 2dapA1 GLN 191 HG2 -0.00 0.07 0.04 -0.04 2.40 2.46 2dapA1 GLN 191 HG3 -0.02 -0.10 0.05 -0.04 2.39 2.29 2dapA1 GLN 191 HE21 0.01 0.08 0.04 -0.04 6.97 7.06 2dapA1 GLN 191 HE22 0.00 0.01 0.04 -0.04 7.69 7.70 2dapA1 THR 192 H 0.07 0.23 -0.28 -0.55 8.28 7.74 2dapA1 THR 192 HA 0.01 0.20 1.08 -0.75 4.39 4.92 2dapA1 THR 192 HB 0.01 -0.13 0.21 -0.04 4.32 4.37 2dapA1 THR 192 HG23 -0.02 0.02 -0.13 -0.04 1.22 1.05 2dapA1 HIS 193 H 0.24 0.33 -0.18 -0.55 8.41 8.25 2dapA1 HIS 193 HA 0.21 0.23 0.96 -0.75 4.63 5.28 2dapA1 HIS 193 HB2 0.41 0.07 0.09 -0.04 3.26 3.79 2dapA1 HIS 193 HB3 0.26 -0.02 -0.04 -0.04 3.20 3.36 2dapA1 HIS 193 HD2 0.37 0.16 -0.10 -0.04 6.97 7.36 2dapA1 HIS 193 HE1 -0.44 0.25 0.21 -0.04 7.75 7.72 2dapA1 LYS 194 H 0.22 0.63 0.35 -0.55 8.42 9.07 2dapA1 LYS 194 HA 0.19 0.24 0.94 -0.75 4.32 4.94 2dapA1 LYS 194 HB2 0.11 -0.02 0.06 -0.04 1.87 1.98 2dapA1 LYS 194 HB3 0.13 -0.03 0.16 -0.04 1.79 2.01 2dapA1 LYS 194 HG2 0.10 -0.05 -0.32 -0.04 1.46 1.15 2dapA1 LYS 194 HG3 0.10 0.10 -0.05 -0.04 1.46 1.57 2dapA1 LYS 194 HD2 0.07 -0.01 -0.05 -0.04 1.69 1.66 2dapA1 LYS 194 HD3 0.08 -0.03 -0.07 -0.04 1.68 1.61 2dapA1 LYS 194 HE2 0.04 -0.03 -0.10 -0.04 2.99 2.86 2dapA1 LYS 194 HE3 0.04 0.02 -0.18 -0.04 2.99 2.83 2dapA1 ARG 195 H 0.14 0.73 0.35 -0.55 8.46 9.13 2dapA1 ARG 195 HA 0.07 0.19 1.13 -0.75 4.34 4.98 2dapA1 ARG 195 HB2 0.22 -0.00 0.15 -0.04 1.90 2.23 2dapA1 ARG 195 HB3 0.10 -0.05 0.03 -0.04 1.80 1.83 2dapA1 ARG 195 HG2 -0.16 -0.04 -0.30 -0.04 1.67 1.13 2dapA1 ARG 195 HG3 -0.05 0.08 -0.09 -0.04 1.67 1.58 2dapA1 ARG 195 HD2 -1.64 0.06 -0.01 -0.04 3.22 1.58 2dapA1 ARG 195 HD3 -0.51 0.05 0.01 -0.04 3.22 2.74 2dapA1 GLN 196 H 0.12 0.73 0.33 -0.55 8.47 9.10 2dapA1 GLN 196 HA -0.04 0.18 1.07 -0.75 4.36 4.80 2dapA1 GLN 196 HB2 0.10 -0.01 -0.02 -0.04 2.15 2.17 2dapA1 GLN 196 HB3 0.25 -0.02 0.19 -0.04 2.02 2.40 2dapA1 GLN 196 HG2 -0.06 0.01 -0.31 -0.04 2.40 1.99 2dapA1 GLN 196 HG3 -0.10 0.01 -0.05 -0.04 2.39 2.21 2dapA1 GLN 196 HE21 0.18 -0.01 -0.06 -0.04 6.97 7.04 2dapA1 GLN 196 HE22 0.07 0.00 -0.07 -0.04 7.69 7.66 2dapA1 CYS 197 H -0.23 0.75 0.42 -0.55 8.50 8.89 2dapA1 CYS 197 HA -0.11 0.27 1.08 -0.75 4.58 5.06 2dapA1 CYS 197 HB2 -0.33 -0.08 0.17 -0.04 2.97 2.69 2dapA1 CYS 197 HB3 -0.23 0.02 0.02 -0.04 2.97 2.74 2dapA1 PHE 198 H 0.01 0.59 0.37 -0.55 8.34 8.75 2dapA1 PHE 198 HA -0.11 0.30 0.92 -0.75 4.62 4.98 2dapA1 PHE 198 HB2 -0.23 -0.04 0.14 -0.04 3.15 2.98 2dapA1 PHE 198 HB3 -0.19 -0.02 -0.01 -0.04 3.06 2.80 2dapA1 PHE 198 HD2 0.14 -0.01 -0.14 -0.04 7.28 7.23 2dapA1 PHE 198 HE2 0.22 -0.02 -0.12 -0.04 7.38 7.42 2dapA1 PHE 198 HZ 0.12 -0.01 -0.10 -0.04 7.32 7.29 2dapA1 VAL 199 H -0.11 0.80 0.40 -0.55 8.24 8.78 2dapA1 VAL 199 HA -0.10 0.24 1.12 -0.75 4.13 4.65 2dapA1 VAL 199 HB -0.26 -0.07 -0.05 -0.04 2.12 1.70 2dapA1 VAL 199 HG13 0.01 0.02 -0.12 -0.04 0.97 0.85 2dapA1 VAL 199 HG23 -0.31 0.01 -0.25 -0.04 0.95 0.36 2dapA1 VAL 200 H -0.17 0.64 0.35 -0.55 8.24 8.51 2dapA1 VAL 200 HA 0.05 0.33 1.05 -0.75 4.13 4.80 2dapA1 VAL 200 HB -0.22 -0.10 0.21 -0.04 2.12 1.96 2dapA1 VAL 200 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 2dapA1 VAL 200 HG23 -0.14 0.05 -0.22 -0.04 0.95 0.60 2dapA1 ALA 201 H 0.12 0.36 0.21 -0.55 8.40 8.54 2dapA1 ALA 201 HA 0.03 0.13 0.64 -0.75 4.34 4.38 2dapA1 ALA 201 HB3 0.06 0.03 -0.11 -0.04 1.41 1.35 2dapA1 ASP 202 H 0.01 0.23 0.20 -0.55 8.40 8.30 2dapA1 ASP 202 HA -0.03 0.07 0.52 -0.75 4.63 4.44 2dapA1 ASP 202 HB2 -0.03 0.11 0.19 -0.04 2.71 2.94 2dapA1 ASP 202 HB3 -0.05 -0.05 0.14 -0.04 2.70 2.70 2dapA1 ALA 203 H -0.21 0.19 0.23 -0.55 8.40 8.06 2dapA1 ALA 203 HA -1.82 0.10 0.37 -0.75 4.34 2.23 2dapA1 ALA 203 HB3 -0.31 0.03 0.13 -0.04 1.41 1.22 2dapA1 ALA 204 H -0.18 0.03 -0.38 -0.55 8.40 7.32 2dapA1 ALA 204 HA -0.14 0.13 0.49 -0.75 4.34 4.07 2dapA1 ALA 204 HB3 -0.08 0.02 0.04 -0.04 1.41 1.35 2dapA1 ASP 205 H -0.11 0.42 -0.22 -0.55 8.40 7.94 2dapA1 ASP 205 HA -0.03 0.16 0.73 -0.75 4.63 4.73 2dapA1 ASP 205 HB2 0.01 0.13 0.05 -0.04 2.71 2.85 2dapA1 ASP 205 HB3 0.01 0.01 0.05 -0.04 2.70 2.73 2dapA1 HIS 206 H -0.15 0.25 -0.33 -0.55 8.41 7.64 2dapA1 HIS 206 HA -0.55 0.05 0.27 -0.75 4.63 3.64 2dapA1 HIS 206 HB2 -0.32 0.08 0.10 -0.04 3.26 3.09 2dapA1 HIS 206 HB3 -0.64 0.02 -0.02 -0.04 3.20 2.52 2dapA1 HIS 206 HD2 -0.49 -0.05 -0.22 -0.04 6.97 6.16 2dapA1 HIS 206 HE1 -0.15 -0.01 -0.04 -0.04 7.75 7.51 2dapA1 GLU 207 H -0.02 0.19 -0.16 -0.55 8.60 8.07 2dapA1 GLU 207 HA 0.05 0.06 0.34 -0.75 4.29 3.99 2dapA1 ARG 208 H 0.00 0.13 -0.22 -0.55 8.46 7.82 2dapA1 ARG 208 HA 0.01 0.06 0.45 -0.75 4.34 4.11 2dapA1 ARG 208 HB2 0.00 -0.02 0.08 -0.04 1.90 1.92 2dapA1 ARG 208 HB3 0.00 0.09 0.10 -0.04 1.80 1.95 2dapA1 ARG 208 HG2 0.01 0.00 -0.24 -0.04 1.67 1.40 2dapA1 ARG 208 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 2dapA1 ARG 208 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 2dapA1 ARG 208 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 2dapA1 ILE 209 H 0.04 0.69 -0.02 -0.55 8.25 8.41 2dapA1 ILE 209 HA 0.03 0.06 0.39 -0.75 4.18 3.90 2dapA1 ILE 209 HB 0.16 0.01 -0.00 -0.04 1.89 2.02 2dapA1 ILE 209 HG12 0.03 0.13 -0.05 -0.04 1.49 1.55 2dapA1 ILE 209 HG13 0.03 0.02 -0.00 -0.04 1.21 1.22 2dapA1 ILE 209 HG23 0.09 -0.01 -0.19 -0.04 0.93 0.78 2dapA1 ILE 209 HD13 0.06 -0.05 -0.26 -0.04 0.88 0.59 2dapA1 GLU 210 H 0.14 0.65 -0.21 -0.55 8.60 8.63 2dapA1 GLU 210 HA -0.00 -0.00 0.30 -0.75 4.29 3.83 2dapA1 GLU 210 HB2 0.26 -0.02 0.05 -0.04 2.09 2.34 2dapA1 GLU 210 HB3 0.11 0.11 0.10 -0.04 1.99 2.27 2dapA1 GLU 210 HG2 0.02 0.02 -0.21 -0.04 2.34 2.13 2dapA1 GLU 210 HG3 -0.04 -0.06 0.02 -0.04 2.34 2.23 2dapA1 ASN 211 H 0.03 0.44 -0.14 -0.55 8.53 8.32 2dapA1 ASN 211 HA 0.01 0.02 0.49 -0.75 4.76 4.52 2dapA1 ASN 211 HB2 0.02 0.00 0.12 -0.04 2.88 2.98 2dapA1 ASN 211 HB3 0.02 0.13 0.16 -0.04 2.79 3.06 2dapA1 ASN 211 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 2dapA1 ASN 211 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 2dapA1 ASP 212 H 0.01 0.49 -0.21 -0.55 8.40 8.14 2dapA1 ASP 212 HA 0.01 0.01 0.39 -0.75 4.63 4.29 2dapA1 ASP 212 HB2 -0.00 0.17 0.15 -0.04 2.71 2.98 2dapA1 ASP 212 HB3 -0.01 -0.04 -0.05 -0.04 2.70 2.56 2dapA1 ILE 213 H -0.06 0.39 -0.26 -0.55 8.25 7.77 2dapA1 ILE 213 HA -0.17 0.05 0.50 -0.75 4.18 3.80 2dapA1 ILE 213 HB -0.24 0.10 0.12 -0.04 1.89 1.83 2dapA1 ILE 213 HG12 -0.20 -0.03 -0.03 -0.04 1.49 1.19 2dapA1 ILE 213 HG13 -0.12 0.43 0.01 -0.04 1.21 1.49 2dapA1 ILE 213 HG23 -0.84 -0.03 -0.16 -0.04 0.93 -0.14 2dapA1 ILE 213 HD13 -0.29 -0.04 -0.11 -0.04 0.88 0.40 2dapA1 ARG 214 H -0.07 0.54 -0.06 -0.55 8.46 8.31 2dapA1 ARG 214 HA 0.01 0.04 0.25 -0.75 4.34 3.88 2dapA1 ARG 214 HB2 -0.00 0.05 0.17 -0.04 1.90 2.08 2dapA1 ARG 214 HB3 0.03 -0.05 0.03 -0.04 1.80 1.77 2dapA1 ARG 214 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.59 2dapA1 ARG 214 HG3 -0.07 0.12 0.08 -0.04 1.67 1.76 2dapA1 ARG 214 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 2dapA1 ARG 214 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 2dapA1 THR 215 H 0.03 0.45 -0.35 -0.55 8.28 7.87 2dapA1 THR 215 HA 0.08 0.11 0.74 -0.75 4.39 4.56 2dapA1 THR 215 HB 0.04 -0.08 0.15 -0.04 4.32 4.39 2dapA1 THR 215 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.17 2dapA1 MET 216 H 0.14 0.39 -0.48 -0.55 8.47 7.98 2dapA1 MET 216 HA 0.11 0.10 0.57 -0.75 4.52 4.55 2dapA1 MET 216 HB2 0.15 0.29 0.21 -0.04 2.15 2.76 2dapA1 MET 216 HB3 0.41 -0.13 0.20 -0.04 2.03 2.47 2dapA1 MET 216 HG2 0.24 0.06 -0.04 -0.04 2.63 2.84 2dapA1 MET 216 HG3 0.10 0.01 0.08 -0.04 2.56 2.71 2dapA1 MET 216 HE3 0.01 0.04 -0.05 -0.04 2.10 2.06 2dapA1 PRO 217 HA 0.10 0.02 0.40 -0.51 4.44 4.45 2dapA1 PRO 217 HB2 0.05 -0.01 0.07 -0.04 2.28 2.35 2dapA1 PRO 217 HB3 0.06 0.06 0.15 -0.04 2.02 2.25 2dapA1 PRO 217 HG2 0.08 -0.03 0.09 -0.04 2.03 2.13 2dapA1 PRO 217 HG3 0.05 0.05 0.12 -0.04 2.03 2.21 2dapA1 PRO 217 HD2 0.09 0.05 0.31 -0.04 3.68 4.08 2dapA1 PRO 217 HD3 0.07 0.34 0.35 -0.04 3.65 4.38 2dapA1 ASP 218 H 0.05 0.17 0.10 -0.55 8.40 8.18 2dapA1 ASP 218 HA -0.03 0.03 0.39 -0.75 4.63 4.26 2dapA1 ASP 218 HB2 -0.11 0.21 -0.10 -0.04 2.71 2.68 2dapA1 ASP 218 HB3 -0.38 -0.04 -0.01 -0.04 2.70 2.23 2dapA1 TYR 219 H 0.16 0.64 0.09 -0.55 8.29 8.63 2dapA1 TYR 219 HA -0.24 0.03 0.51 -0.75 4.56 4.11 2dapA1 TYR 219 HB2 -0.17 0.10 0.08 -0.04 3.06 3.02 2dapA1 TYR 219 HB3 -0.87 -0.06 -0.01 -0.04 2.98 2.00 2dapA1 TYR 219 HD2 -0.78 0.10 0.02 -0.04 7.15 6.45 2dapA1 TYR 219 HE2 -0.26 -0.04 -0.08 -0.04 6.85 6.43 2dapA1 PHE 220 H 0.26 0.49 -0.02 -0.55 8.34 8.51 2dapA1 PHE 220 HA 0.17 0.25 1.19 -0.75 4.62 5.48 2dapA1 PHE 220 HB2 0.09 0.21 0.06 -0.04 3.15 3.48 2dapA1 PHE 220 HB3 0.09 -0.06 -0.05 -0.04 3.06 2.99 2dapA1 PHE 220 HD2 0.03 0.04 -0.04 -0.04 7.28 7.26 2dapA1 PHE 220 HE2 -0.06 -0.05 -0.11 -0.04 7.38 7.12 2dapA1 PHE 220 HZ 0.02 -0.06 -0.12 -0.04 7.32 7.12 2dapA1 VAL 221 H 0.23 0.23 -0.06 -0.55 8.24 8.08 2dapA1 VAL 221 HA 0.16 0.17 0.49 -0.75 4.13 4.20 2dapA1 VAL 221 HB 0.08 -0.01 0.03 -0.04 2.12 2.18 2dapA1 VAL 221 HG13 0.12 0.11 -0.31 -0.04 0.97 0.84 2dapA1 VAL 221 HG23 0.08 -0.04 -0.08 -0.04 0.95 0.87 2dapA1 GLY 222 H 0.09 0.18 0.19 -0.55 8.43 8.34 2dapA1 GLY 222 HA2 -0.01 -0.04 0.34 -0.51 4.01 3.79 2dapA1 GLY 222 HA3 -0.07 0.11 0.66 -0.51 4.01 4.19 2dapA1 TYR 223 H 0.27 0.43 -0.23 -0.55 8.29 8.21 2dapA1 TYR 223 HA 0.09 0.27 0.94 -0.75 4.56 5.11 2dapA1 TYR 223 HB2 0.16 0.17 0.01 -0.04 3.06 3.36 2dapA1 TYR 223 HB3 0.13 0.00 -0.00 -0.04 2.98 3.07 2dapA1 TYR 223 HD2 0.10 0.15 -0.16 -0.04 7.15 7.20 2dapA1 TYR 223 HE2 0.09 0.06 -0.09 -0.04 6.85 6.86 2dapA1 GLU 224 H 0.23 0.30 0.28 -0.55 8.60 8.86 2dapA1 GLU 224 HA 0.10 0.06 0.65 -0.75 4.29 4.35 2dapA1 GLU 224 HB2 0.10 0.04 0.17 -0.04 2.09 2.36 2dapA1 GLU 224 HB3 0.13 -0.04 0.28 -0.04 1.99 2.32 2dapA1 GLU 224 HG2 0.07 0.01 -0.15 -0.04 2.34 2.23 2dapA1 GLU 224 HG3 0.06 0.01 0.05 -0.04 2.34 2.43 2dapA1 VAL 225 H 0.08 0.21 0.22 -0.55 8.24 8.20 2dapA1 VAL 225 HA 0.09 0.25 1.12 -0.75 4.13 4.83 2dapA1 VAL 225 HB 0.05 -0.02 0.09 -0.04 2.12 2.20 2dapA1 VAL 225 HG13 -0.14 -0.01 -0.21 -0.04 0.97 0.56 2dapA1 VAL 225 HG23 0.30 0.02 -0.20 -0.04 0.95 1.03 2dapA1 GLU 226 H -0.02 0.65 0.35 -0.55 8.60 9.04 2dapA1 GLU 226 HA -0.07 0.13 0.89 -0.75 4.29 4.49 2dapA1 GLU 226 HB2 -0.02 0.01 -0.02 -0.04 2.09 2.02 2dapA1 GLU 226 HB3 -0.06 -0.03 0.17 -0.04 1.99 2.03 2dapA1 GLU 226 HG2 -0.20 -0.01 -0.33 -0.04 2.34 1.76 2dapA1 GLU 226 HG3 -0.08 0.02 -0.03 -0.04 2.34 2.21 2dapA1 VAL 227 H -0.16 0.21 0.15 -0.55 8.24 7.89 2dapA1 VAL 227 HA -0.37 0.19 1.13 -0.75 4.13 4.32 2dapA1 VAL 227 HB -0.26 -0.02 0.12 -0.04 2.12 1.92 2dapA1 VAL 227 HG13 -0.77 -0.02 -0.24 -0.04 0.97 -0.10 2dapA1 VAL 227 HG23 -0.23 0.02 -0.14 -0.04 0.95 0.56 2dapA1 ASN 228 H -0.53 0.74 0.26 -0.55 8.53 8.45 2dapA1 ASN 228 HA -0.23 0.13 0.97 -0.75 4.76 4.87 2dapA1 ASN 228 HB2 -0.81 0.05 0.24 -0.04 2.88 2.32 2dapA1 ASN 228 HB3 -0.06 -0.02 -0.06 -0.04 2.79 2.61 2dapA1 ASN 228 HD21 -0.43 -0.05 -0.14 -0.04 7.03 6.37 2dapA1 ASN 228 HD22 -1.49 0.15 -0.10 -0.04 7.74 6.26 2dapA1 PHE 229 H 0.01 0.20 0.18 -0.55 8.34 8.18 2dapA1 PHE 229 HA -0.10 0.32 0.92 -0.75 4.62 5.01 2dapA1 PHE 229 HB2 -0.14 -0.03 0.18 -0.04 3.15 3.12 2dapA1 PHE 229 HB3 -0.28 0.01 0.04 -0.04 3.06 2.79 2dapA1 PHE 229 HD2 -0.26 0.05 -0.07 -0.04 7.28 6.95 2dapA1 PHE 229 HE2 -0.17 0.03 -0.13 -0.04 7.38 7.06 2dapA1 PHE 229 HZ -0.14 0.06 -0.06 -0.04 7.32 7.14 2dapA1 ILE 230 H 0.17 0.58 0.32 -0.55 8.25 8.77 2dapA1 ILE 230 HA 0.17 0.15 0.86 -0.75 4.18 4.60 2dapA1 ILE 230 HB 0.19 -0.07 0.06 -0.04 1.89 2.03 2dapA1 ILE 230 HG12 0.26 0.03 -0.10 -0.04 1.49 1.63 2dapA1 ILE 230 HG13 0.24 -0.01 -0.23 -0.04 1.21 1.17 2dapA1 ILE 230 HG23 0.26 0.01 -0.23 -0.04 0.93 0.92 2dapA1 ILE 230 HD13 0.26 -0.00 -0.22 -0.04 0.88 0.87 2dapA1 ASP 231 H 0.12 0.12 0.16 -0.55 8.40 8.26 2dapA1 ASP 231 HA 0.09 0.15 0.66 -0.75 4.63 4.78 2dapA1 ASP 231 HB2 0.06 -0.02 0.17 -0.04 2.71 2.89 2dapA1 ASP 231 HB3 0.08 0.11 0.15 -0.04 2.70 3.00 2dapA1 GLU 232 H 0.06 0.19 0.18 -0.55 8.60 8.49 2dapA1 GLU 232 HA 0.12 0.13 0.33 -0.75 4.29 4.12 2dapA1 GLU 232 HB2 0.03 0.03 0.14 -0.04 2.09 2.24 2dapA1 GLU 232 HB3 0.05 0.02 0.05 -0.04 1.99 2.07 2dapA1 GLU 232 HG2 0.08 0.00 -0.05 -0.04 2.34 2.34 2dapA1 GLU 232 HG3 0.01 0.01 0.04 -0.04 2.34 2.37 2dapA1 ALA 233 H 0.07 0.08 -0.11 -0.55 8.40 7.90 2dapA1 ALA 233 HA 0.07 0.14 0.43 -0.75 4.34 4.22 2dapA1 ALA 233 HB3 0.05 0.03 0.04 -0.04 1.41 1.48 2dapA1 THR 234 H 0.10 0.07 -0.34 -0.55 8.28 7.56 2dapA1 THR 234 HA 0.06 0.10 0.40 -0.75 4.39 4.19 2dapA1 THR 234 HB 0.14 0.08 0.05 -0.04 4.32 4.54 2dapA1 THR 234 HG23 0.09 0.02 -0.09 -0.04 1.22 1.19 2dapA1 PHE 235 H 0.26 0.33 -0.22 -0.55 8.34 8.16 2dapA1 PHE 235 HA 0.16 0.04 0.29 -0.75 4.62 4.36 2dapA1 PHE 235 HB2 0.04 0.01 -0.06 -0.04 3.15 3.10 2dapA1 PHE 235 HB3 0.04 0.08 0.10 -0.04 3.06 3.24 2dapA1 PHE 235 HD2 -0.04 -0.00 -0.22 -0.04 7.28 6.98 2dapA1 PHE 235 HE2 -0.06 0.04 -0.12 -0.04 7.38 7.19 2dapA1 PHE 235 HZ -0.04 0.08 -0.17 -0.04 7.32 7.15 2dapA1 ASP 236 H 0.23 0.55 -0.13 -0.55 8.40 8.50 2dapA1 ASP 236 HA 0.09 0.04 0.26 -0.75 4.63 4.26 2dapA1 ASP 236 HB2 0.09 0.05 0.13 -0.04 2.71 2.94 2dapA1 ASP 236 HB3 0.06 -0.01 -0.07 -0.04 2.70 2.64 2dapA1 SER 237 H 0.02 0.32 -0.29 -0.55 8.46 7.96 2dapA1 SER 237 HA -0.03 0.18 0.86 -0.75 4.49 4.75 2dapA1 SER 237 HB2 -0.03 -0.03 0.04 -0.04 3.95 3.89 2dapA1 SER 237 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.89 2dapA1 GLU 238 H -0.07 0.44 -0.06 -0.55 8.60 8.36 2dapA1 GLU 238 HA -0.18 0.19 0.93 -0.75 4.29 4.47 2dapA1 GLU 238 HB2 -0.20 0.16 0.09 -0.04 2.09 2.11 2dapA1 GLU 238 HB3 -0.39 -0.05 0.09 -0.04 1.99 1.60 2dapA1 GLU 238 HG2 -0.12 0.02 -0.08 -0.04 2.34 2.13 2dapA1 GLU 238 HG3 -0.07 -0.05 -0.07 -0.04 2.34 2.11 2dapA1 HIS 239 H -0.18 0.49 -0.12 -0.55 8.41 8.05 2dapA1 HIS 239 HA -0.16 0.14 0.95 -0.75 4.63 4.80 2dapA1 HIS 239 HB2 -0.89 0.12 0.16 -0.04 3.26 2.61 2dapA1 HIS 239 HB3 -0.33 -0.04 0.12 -0.04 3.20 2.91 2dapA1 HIS 239 HD2 -0.28 0.07 -0.07 -0.04 6.97 6.64 2dapA1 HIS 239 HE1 -1.64 -0.01 -0.10 -0.04 7.75 5.95 2dapA1 THR 240 H -0.10 0.15 -0.21 -0.55 8.28 7.57 2dapA1 THR 240 HA -0.05 0.22 0.86 -0.75 4.39 4.67 2dapA1 THR 240 HB -0.03 -0.04 0.04 -0.04 4.32 4.25 2dapA1 THR 240 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.02 2dapA1 GLY 241 H -0.03 0.03 0.01 -0.55 8.43 7.89 2dapA1 GLY 241 HA2 -0.00 0.10 0.54 -0.51 4.01 4.14 2dapA1 GLY 241 HA3 -0.00 0.02 0.36 -0.51 4.01 3.88 2dapA1 MET 242 H 0.03 0.17 0.21 -0.55 8.47 8.33 2dapA1 MET 242 HA 0.07 0.22 0.85 -0.75 4.52 4.91 2dapA1 MET 242 HB2 0.04 -0.03 0.19 -0.04 2.15 2.31 2dapA1 MET 242 HB3 0.07 -0.15 0.28 -0.04 2.03 2.18 2dapA1 MET 242 HG2 0.04 0.11 -0.03 -0.04 2.63 2.70 2dapA1 MET 242 HG3 0.03 0.14 -0.35 -0.04 2.56 2.33 2dapA1 MET 242 HE3 0.03 0.00 0.02 -0.04 2.10 2.10 2dapA1 PRO 243 HA 0.04 0.10 0.35 -0.51 4.44 4.41 2dapA1 PRO 243 HB2 0.03 0.12 0.11 -0.04 2.28 2.50 2dapA1 PRO 243 HB3 0.01 0.04 0.20 -0.04 2.02 2.22 2dapA1 PRO 243 HG2 0.07 -0.07 0.07 -0.04 2.03 2.06 2dapA1 PRO 243 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 2dapA1 PRO 243 HD2 0.09 0.14 -0.15 -0.04 3.68 3.73 2dapA1 PRO 243 HD3 0.03 0.03 0.11 -0.04 3.65 3.78 2dapA1 HIS 244 H 0.02 0.61 0.40 -0.55 8.41 8.90 2dapA1 HIS 244 HA 0.10 0.12 0.38 -0.75 4.63 4.48 2dapA1 HIS 244 HB2 0.19 0.16 -0.20 -0.04 3.26 3.37 2dapA1 HIS 244 HB3 0.14 -0.08 0.02 -0.04 3.20 3.24 2dapA1 HIS 244 HD2 0.49 -0.10 0.02 -0.04 6.97 7.34 2dapA1 HIS 244 HE1 0.33 0.09 -0.14 -0.04 7.75 7.98 2dapA1 GLY 245 H -0.37 0.21 0.24 -0.55 8.43 7.97 2dapA1 GLY 245 HA2 -0.83 -0.07 0.25 -0.51 4.01 2.85 2dapA1 GLY 245 HA3 -0.26 0.34 0.77 -0.51 4.01 4.35 2dapA1 GLY 246 H -0.08 0.47 0.42 -0.55 8.43 8.70 2dapA1 GLY 246 HA2 0.33 0.16 0.30 -0.51 4.01 4.29 2dapA1 GLY 246 HA3 0.48 0.22 0.77 -0.51 4.01 4.96 2dapA1 HIS 247 H 0.34 0.43 0.34 -0.55 8.41 8.96 2dapA1 HIS 247 HA -0.07 0.41 1.10 -0.75 4.63 5.32 2dapA1 HIS 247 HB2 0.01 -0.07 -0.01 -0.04 3.26 3.16 2dapA1 HIS 247 HB3 -0.04 0.06 -0.04 -0.04 3.20 3.13 2dapA1 HIS 247 HD2 0.07 -0.03 -0.15 -0.04 6.97 6.81 2dapA1 HIS 247 HE1 -0.07 -0.00 -0.11 -0.04 7.75 7.53 2dapA1 VAL 248 H -0.06 0.53 0.34 -0.55 8.24 8.50 2dapA1 VAL 248 HA -0.12 0.20 1.07 -0.75 4.13 4.53 2dapA1 VAL 248 HB -0.07 -0.08 0.20 -0.04 2.12 2.13 2dapA1 VAL 248 HG13 -0.07 0.01 -0.17 -0.04 0.97 0.70 2dapA1 VAL 248 HG23 -0.62 -0.01 -0.04 -0.04 0.95 0.25 2dapA1 ILE 249 H 0.11 0.69 0.27 -0.55 8.25 8.76 2dapA1 ILE 249 HA 0.06 0.33 1.24 -0.75 4.18 5.07 2dapA1 ILE 249 HB 0.19 -0.07 0.06 -0.04 1.89 2.02 2dapA1 ILE 249 HG12 0.06 0.05 -0.16 -0.04 1.49 1.39 2dapA1 ILE 249 HG13 0.13 -0.12 -0.41 -0.04 1.21 0.76 2dapA1 ILE 249 HG23 0.05 0.01 -0.26 -0.04 0.93 0.69 2dapA1 ILE 249 HD13 -0.17 -0.01 -0.12 -0.04 0.88 0.55 2dapA1 THR 250 H 0.06 0.67 0.39 -0.55 8.28 8.85 2dapA1 THR 250 HA 0.08 0.35 1.26 -0.75 4.39 5.33 2dapA1 THR 250 HB 0.03 -0.09 0.09 -0.04 4.32 4.30 2dapA1 THR 250 HG23 0.01 0.05 -0.19 -0.04 1.22 1.04 2dapA1 THR 251 H 0.11 0.45 0.45 -0.55 8.28 8.75 2dapA1 THR 251 HA 0.09 0.35 1.18 -0.75 4.39 5.25 2dapA1 THR 251 HB 0.06 0.00 0.14 -0.04 4.32 4.49 2dapA1 THR 251 HG23 0.06 -0.02 -0.11 -0.04 1.22 1.11 2dapA1 GLY 252 H 0.12 0.44 0.43 -0.55 8.43 8.88 2dapA1 GLY 252 HA2 0.11 0.24 0.76 -0.51 4.01 4.61 2dapA1 GLY 252 HA3 0.14 0.04 0.40 -0.51 4.01 4.07 2dapA1 ASP 253 H 0.09 0.38 0.28 -0.55 8.40 8.61 2dapA1 ASP 253 HA 0.15 0.38 1.03 -0.75 4.63 5.43 2dapA1 ASP 253 HB2 0.04 0.05 -0.04 -0.04 2.71 2.72 2dapA1 ASP 253 HB3 0.05 0.04 0.17 -0.04 2.70 2.92 2dapA1 THR 254 H 0.28 0.61 0.28 -0.55 8.28 8.90 2dapA1 THR 254 HA 0.11 0.25 1.05 -0.75 4.39 5.04 2dapA1 THR 254 HB 0.13 0.01 0.24 -0.04 4.32 4.65 2dapA1 THR 254 HG23 -0.05 0.01 -0.08 -0.04 1.22 1.06 2dapA1 GLY 255 H 0.09 -0.00 -0.12 -0.55 8.43 7.85 2dapA1 GLY 255 HA2 0.04 0.03 0.28 -0.51 4.01 3.85 2dapA1 GLY 255 HA3 0.12 0.26 0.90 -0.51 4.01 4.78 2dapA1 GLY 256 H -0.04 0.05 0.12 -0.55 8.43 8.01 2dapA1 GLY 256 HA2 -0.19 0.01 0.33 -0.51 4.01 3.66 2dapA1 GLY 256 HA3 -0.38 0.23 0.79 -0.51 4.01 4.14 2dapA1 PHE 257 H 0.04 -0.07 -0.22 -0.55 8.34 7.54 2dapA1 PHE 257 HA -0.06 0.20 0.84 -0.75 4.62 4.84 2dapA1 PHE 257 HB2 0.12 -0.09 -0.05 -0.04 3.15 3.10 2dapA1 PHE 257 HB3 -0.06 0.10 -0.04 -0.04 3.06 3.01 2dapA1 PHE 257 HD2 0.01 0.02 -0.15 -0.04 7.28 7.12 2dapA1 PHE 257 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.32 2dapA1 PHE 257 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.23 2dapA1 ASN 258 H -0.07 0.18 0.12 -0.55 8.53 8.22 2dapA1 ASN 258 HA -0.03 0.28 0.94 -0.75 4.76 5.20 2dapA1 ASN 258 HB2 -0.03 -0.05 -0.00 -0.04 2.88 2.76 2dapA1 ASN 258 HB3 -0.06 -0.01 0.08 -0.04 2.79 2.76 2dapA1 ASN 258 HD21 0.01 0.08 -0.23 -0.04 7.03 6.84 2dapA1 ASN 258 HD22 -0.03 -0.07 -0.30 -0.04 7.74 7.29 2dapA1 HIS 259 H 0.07 0.51 0.41 -0.55 8.41 8.86 2dapA1 HIS 259 HA 0.04 0.10 0.79 -0.75 4.63 4.81 2dapA1 HIS 259 HB2 0.05 -0.00 0.07 -0.04 3.26 3.33 2dapA1 HIS 259 HB3 0.04 0.01 0.02 -0.04 3.20 3.22 2dapA1 HIS 259 HD2 0.08 0.12 -0.18 -0.04 6.97 6.95 2dapA1 HIS 259 HE1 0.01 -0.02 -0.10 -0.04 7.75 7.59 2dapA1 THR 260 H 0.07 0.21 0.16 -0.55 8.28 8.17 2dapA1 THR 260 HA 0.07 0.32 1.10 -0.75 4.39 5.12 2dapA1 THR 260 HB 0.03 -0.07 0.14 -0.04 4.32 4.38 2dapA1 THR 260 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 2dapA1 VAL 261 H 0.06 0.83 0.36 -0.55 8.24 8.94 2dapA1 VAL 261 HA 0.05 0.14 0.96 -0.75 4.13 4.52 2dapA1 VAL 261 HB 0.04 -0.02 0.16 -0.04 2.12 2.26 2dapA1 VAL 261 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 2dapA1 VAL 261 HG23 0.04 0.01 -0.13 -0.04 0.95 0.83 2dapA1 GLU 262 H 0.05 0.23 0.14 -0.55 8.60 8.48 2dapA1 GLU 262 HA 0.06 0.38 1.09 -0.75 4.29 5.06 2dapA1 GLU 262 HB2 0.04 0.02 -0.15 -0.04 2.09 1.96 2dapA1 GLU 262 HB3 0.03 -0.02 0.05 -0.04 1.99 2.02 2dapA1 GLU 262 HG2 0.05 -0.06 -0.37 -0.04 2.34 1.91 2dapA1 GLU 262 HG3 0.08 0.03 -0.08 -0.04 2.34 2.34 2dapA1 TYR 263 H 0.11 0.52 0.32 -0.55 8.29 8.69 2dapA1 TYR 263 HA -0.01 0.16 0.90 -0.75 4.56 4.85 2dapA1 TYR 263 HB2 -0.01 0.04 0.04 -0.04 3.06 3.08 2dapA1 TYR 263 HB3 -0.10 -0.08 0.19 -0.04 2.98 2.95 2dapA1 TYR 263 HD2 0.00 -0.01 -0.07 -0.04 7.15 7.03 2dapA1 TYR 263 HE2 0.29 -0.04 -0.11 -0.04 6.85 6.94 2dapA1 ILE 264 H -0.37 0.25 0.19 -0.55 8.25 7.76 2dapA1 ILE 264 HA -0.32 0.36 1.24 -0.75 4.18 4.71 2dapA1 ILE 264 HB -0.23 -0.02 0.02 -0.04 1.89 1.62 2dapA1 ILE 264 HG12 -0.14 0.03 -0.23 -0.04 1.49 1.12 2dapA1 ILE 264 HG13 -0.09 -0.05 -0.38 -0.04 1.21 0.66 2dapA1 ILE 264 HG23 -0.48 -0.00 -0.16 -0.04 0.93 0.25 2dapA1 ILE 264 HD13 -0.03 0.01 -0.10 -0.04 0.88 0.72 2dapA1 LEU 265 H -0.26 0.60 0.34 -0.55 8.37 8.51 2dapA1 LEU 265 HA -0.38 0.18 0.90 -0.75 4.35 4.29 2dapA1 LEU 265 HB2 -0.22 -0.06 0.11 -0.04 1.64 1.43 2dapA1 LEU 265 HB3 -0.66 -0.03 -0.06 -0.04 1.64 0.85 2dapA1 LEU 265 HG 0.06 0.02 -0.27 -0.04 1.64 1.41 2dapA1 LEU 265 HD13 -0.26 -0.02 -0.09 -0.04 0.93 0.51 2dapA1 LEU 265 HD23 -0.42 0.06 -0.02 -0.04 0.89 0.47 2dapA1 LYS 266 H -0.31 0.27 0.08 -0.55 8.42 7.91 2dapA1 LYS 266 HA -0.20 0.19 0.88 -0.75 4.32 4.44 2dapA1 LYS 266 HB2 -0.15 -0.00 0.16 -0.04 1.87 1.84 2dapA1 LYS 266 HB3 -0.11 0.02 0.03 -0.04 1.79 1.69 2dapA1 LYS 266 HG2 -0.18 -0.06 -0.27 -0.04 1.46 0.91 2dapA1 LYS 266 HG3 -0.10 0.02 -0.06 -0.04 1.46 1.28 2dapA1 LYS 266 HD2 -0.05 0.00 -0.06 -0.04 1.69 1.54 2dapA1 LYS 266 HD3 -0.09 0.03 0.07 -0.04 1.68 1.64 2dapA1 LYS 266 HE2 -0.25 -0.00 -0.28 -0.04 2.99 2.41 2dapA1 LYS 266 HE3 -0.16 -0.02 -0.12 -0.04 2.99 2.65 2dapA1 LEU 267 H -0.26 0.72 0.28 -0.55 8.37 8.57 2dapA1 LEU 267 HA -0.21 0.15 0.93 -0.75 4.35 4.47 2dapA1 LEU 267 HB2 -0.26 -0.05 0.04 -0.04 1.64 1.33 2dapA1 LEU 267 HB3 -0.22 -0.04 -0.12 -0.04 1.64 1.21 2dapA1 LEU 267 HG -0.76 0.05 -0.21 -0.04 1.64 0.68 2dapA1 LEU 267 HD13 -1.21 -0.03 -0.12 -0.04 0.93 -0.47 2dapA1 LEU 267 HD23 -1.00 0.02 -0.18 -0.04 0.89 -0.31 2dapA1 ASP 268 H -0.06 0.21 0.15 -0.55 8.40 8.15 2dapA1 ASP 268 HA -0.03 0.13 0.58 -0.75 4.63 4.55 2dapA1 ASP 268 HB2 -0.02 -0.00 0.11 -0.04 2.71 2.75 2dapA1 ASP 268 HB3 -0.01 0.02 -0.01 -0.04 2.70 2.65 2dapA1 ARG 269 H -0.01 0.11 -0.19 -0.55 8.46 7.81 2dapA1 ARG 269 HA 0.04 0.17 0.53 -0.75 4.34 4.32 2dapA1 ARG 269 HB2 0.02 0.13 -0.14 -0.04 1.90 1.86 2dapA1 ARG 269 HB3 0.03 -0.04 0.09 -0.04 1.80 1.84 2dapA1 ARG 269 HG2 0.04 -0.24 -0.11 -0.04 1.67 1.32 2dapA1 ARG 269 HG3 0.03 0.05 0.07 -0.04 1.67 1.78 2dapA1 ARG 269 HD2 0.01 0.08 0.00 -0.04 3.22 3.27 2dapA1 ARG 269 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 2dapA1 ASN 270 H 0.09 0.88 0.17 -0.55 8.53 9.12 2dapA1 ASN 270 HA 0.14 -0.02 0.37 -0.75 4.76 4.50 2dapA1 ASN 270 HB2 0.22 0.27 0.10 -0.04 2.88 3.42 2dapA1 ASN 270 HB3 0.18 0.00 0.20 -0.04 2.79 3.12 2dapA1 ASN 270 HD21 0.49 -0.18 0.12 -0.04 7.03 7.42 2dapA1 ASN 270 HD22 0.27 0.39 0.14 -0.04 7.74 8.51 2dapA1 PRO 271 HA 0.14 0.02 0.49 -0.51 4.44 4.58 2dapA1 PRO 271 HB2 0.03 0.08 -0.13 -0.04 2.28 2.21 2dapA1 PRO 271 HB3 0.06 -0.04 0.04 -0.04 2.02 2.04 2dapA1 PRO 271 HG2 0.04 0.07 -0.05 -0.04 2.03 2.06 2dapA1 PRO 271 HG3 0.03 0.09 0.01 -0.04 2.03 2.12 2dapA1 PRO 271 HD2 0.08 0.11 0.07 -0.04 3.68 3.90 2dapA1 PRO 271 HD3 0.10 0.13 0.14 -0.04 3.65 3.97 2dapA1 ASP 272 H 0.09 0.26 -0.43 -0.55 8.40 7.78 2dapA1 ASP 272 HA 0.03 0.09 0.40 -0.75 4.63 4.40 2dapA1 ASP 272 HB2 0.06 0.16 0.08 -0.04 2.71 2.97 2dapA1 ASP 272 HB3 0.05 0.04 -0.07 -0.04 2.70 2.69 2dapA1 PHE 273 H 0.22 0.34 -0.11 -0.55 8.34 8.24 2dapA1 PHE 273 HA 0.02 0.20 0.73 -0.75 4.62 4.82 2dapA1 PHE 273 HB2 -0.10 0.02 0.06 -0.04 3.15 3.09 2dapA1 PHE 273 HB3 -0.10 0.00 0.02 -0.04 3.06 2.94 2dapA1 PHE 273 HD2 0.02 -0.03 -0.11 -0.04 7.28 7.12 2dapA1 PHE 273 HE2 0.10 0.02 -0.02 -0.04 7.38 7.43 2dapA1 PHE 273 HZ 0.10 0.06 -0.02 -0.04 7.32 7.42 2dapA1 THR 274 H 0.31 0.36 -0.07 -0.55 8.28 8.33 2dapA1 THR 274 HA 0.29 -0.05 0.40 -0.75 4.39 4.28 2dapA1 THR 274 HB 0.15 0.09 0.15 -0.04 4.32 4.67 2dapA1 THR 274 HG23 0.06 -0.01 -0.05 -0.04 1.22 1.18 2dapA1 ALA 275 H 0.05 0.55 -0.19 -0.55 8.40 8.26 2dapA1 ALA 275 HA -0.05 -0.01 0.29 -0.75 4.34 3.81 2dapA1 ALA 275 HB3 -0.05 0.04 -0.08 -0.04 1.41 1.28 2dapA1 SER 276 H -0.08 0.28 -0.45 -0.55 8.46 7.65 2dapA1 SER 276 HA -0.11 0.08 0.37 -0.75 4.49 4.08 2dapA1 SER 276 HB2 -0.41 0.05 0.12 -0.04 3.95 3.68 2dapA1 SER 276 HB3 -0.22 -0.00 -0.01 -0.04 3.93 3.66 2dapA1 SER 277 H -0.14 0.38 -0.30 -0.55 8.46 7.85 2dapA1 SER 277 HA -0.02 0.11 0.58 -0.75 4.49 4.40 2dapA1 SER 277 HB2 0.12 -0.01 0.15 -0.04 3.95 4.17 2dapA1 SER 277 HB3 0.30 -0.06 0.06 -0.04 3.93 4.19 2dapA1 GLN 278 H 0.05 0.61 -0.02 -0.55 8.47 8.56 2dapA1 GLN 278 HA 0.20 -0.03 0.24 -0.75 4.36 4.02 2dapA1 GLN 278 HB2 0.05 -0.00 -0.04 -0.04 2.15 2.11 2dapA1 GLN 278 HB3 -0.06 0.12 0.03 -0.04 2.02 2.06 2dapA1 GLN 278 HG2 0.22 0.05 -0.20 -0.04 2.40 2.42 2dapA1 GLN 278 HG3 0.14 -0.06 -0.27 -0.04 2.39 2.16 2dapA1 GLN 278 HE21 0.11 -0.02 -0.41 -0.04 6.97 6.62 2dapA1 GLN 278 HE22 0.22 0.22 -0.21 -0.04 7.69 7.88 2dapA1 ILE 279 H -0.06 0.42 -0.52 -0.55 8.25 7.54 2dapA1 ILE 279 HA -0.02 0.03 0.32 -0.75 4.18 3.75 2dapA1 ILE 279 HB -0.10 0.10 0.08 -0.04 1.89 1.93 2dapA1 ILE 279 HG12 -0.59 -0.04 -0.07 -0.04 1.49 0.76 2dapA1 ILE 279 HG13 -0.40 0.03 -0.02 -0.04 1.21 0.78 2dapA1 ILE 279 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.70 2dapA1 ILE 279 HD13 -0.16 -0.01 -0.17 -0.04 0.88 0.50 2dapA1 ALA 280 H -0.01 0.38 -0.08 -0.55 8.40 8.15 2dapA1 ALA 280 HA -0.02 0.13 0.48 -0.75 4.34 4.17 2dapA1 ALA 280 HB3 -0.15 0.02 0.16 -0.04 1.41 1.41 2dapA1 PHE 281 H 0.18 0.51 -0.31 -0.55 8.34 8.17 2dapA1 PHE 281 HA 0.04 0.06 0.42 -0.75 4.62 4.38 2dapA1 PHE 281 HB2 0.09 0.11 -0.01 -0.04 3.15 3.30 2dapA1 PHE 281 HB3 0.08 -0.04 -0.06 -0.04 3.06 3.00 2dapA1 PHE 281 HD2 0.04 0.06 -0.12 -0.04 7.28 7.22 2dapA1 PHE 281 HE2 0.05 0.01 -0.05 -0.04 7.38 7.35 2dapA1 PHE 281 HZ 0.07 0.02 -0.05 -0.04 7.32 7.31 2dapA1 GLY 282 H 0.29 0.37 -0.42 -0.55 8.43 8.13 2dapA1 GLY 282 HA2 0.13 0.03 0.54 -0.51 4.01 4.20 2dapA1 GLY 282 HA3 0.25 0.07 0.24 -0.51 4.01 4.06 2dapA1 ARG 283 H 0.11 0.32 -0.30 -0.55 8.46 8.04 2dapA1 ARG 283 HA 0.07 0.06 0.50 -0.75 4.34 4.22 2dapA1 ARG 283 HB2 0.05 -0.05 0.07 -0.04 1.90 1.93 2dapA1 ARG 283 HB3 0.01 0.28 0.18 -0.04 1.80 2.22 2dapA1 ARG 283 HG2 0.00 0.11 -0.25 -0.04 1.67 1.49 2dapA1 ARG 283 HG3 0.04 -0.06 0.00 -0.04 1.67 1.61 2dapA1 ARG 283 HD2 -0.02 0.22 -0.28 -0.04 3.22 3.10 2dapA1 ARG 283 HD3 0.00 0.03 -0.38 -0.04 3.22 2.82 2dapA1 ALA 284 H 0.03 0.16 -0.29 -0.55 8.40 7.75 2dapA1 ALA 284 HA -0.07 0.24 0.49 -0.75 4.34 4.25 2dapA1 ALA 284 HB3 -0.03 0.00 -0.14 -0.04 1.41 1.20 2dapA1 ALA 285 H 0.10 0.45 -0.23 -0.55 8.40 8.18 2dapA1 ALA 285 HA 0.05 0.00 0.27 -0.75 4.34 3.91 2dapA1 ALA 285 HB3 0.10 0.04 -0.00 -0.04 1.41 1.51 2dapA1 HIS 286 H 0.14 0.32 -0.51 -0.55 8.41 7.82 2dapA1 HIS 286 HA 0.00 0.07 0.52 -0.75 4.63 4.46 2dapA1 HIS 286 HB2 -0.01 0.06 0.06 -0.04 3.26 3.33 2dapA1 HIS 286 HB3 -0.00 0.15 0.02 -0.04 3.20 3.32 2dapA1 HIS 286 HD2 -0.00 0.02 0.05 -0.04 6.97 7.00 2dapA1 HIS 286 HE1 0.01 0.02 -0.06 -0.04 7.75 7.68 2dapA1 ARG 287 H 0.03 0.35 -0.28 -0.55 8.46 8.01 2dapA1 ARG 287 HA -0.13 0.04 0.49 -0.75 4.34 4.00 2dapA1 ARG 287 HB2 -0.08 0.11 0.23 -0.04 1.90 2.12 2dapA1 ARG 287 HB3 -0.08 -0.10 0.02 -0.04 1.80 1.60 2dapA1 ARG 287 HG2 0.00 -0.08 0.05 -0.04 1.67 1.59 2dapA1 ARG 287 HG3 -0.00 0.42 0.15 -0.04 1.67 2.20 2dapA1 ARG 287 HD2 -0.07 -0.12 -0.00 -0.04 3.22 3.00 2dapA1 ARG 287 HD3 -0.00 -0.06 -0.01 -0.04 3.22 3.10 2dapA1 MET 288 H -0.05 0.60 -0.16 -0.55 8.47 8.31 2dapA1 MET 288 HA -0.07 0.03 0.26 -0.75 4.52 3.99 2dapA1 MET 288 HB2 -0.05 0.06 0.04 -0.04 2.15 2.16 2dapA1 MET 288 HB3 -0.13 -0.03 -0.13 -0.04 2.03 1.70 2dapA1 MET 288 HG2 -0.19 -0.04 -0.05 -0.04 2.63 2.31 2dapA1 MET 288 HG3 -0.13 0.12 -0.05 -0.04 2.56 2.46 2dapA1 MET 288 HE3 -1.00 0.00 -0.11 -0.04 2.10 0.96 2dapA1 LYS 289 H -0.02 0.41 -0.25 -0.55 8.42 8.00 2dapA1 LYS 289 HA 0.02 -0.01 0.65 -0.75 4.32 4.22 2dapA1 LYS 289 HB2 0.04 0.02 0.24 -0.04 1.87 2.13 2dapA1 LYS 289 HB3 -0.01 0.05 0.19 -0.04 1.79 1.98 2dapA1 LYS 289 HG2 0.02 0.01 0.19 -0.04 1.46 1.63 2dapA1 LYS 289 HG3 0.04 -0.10 0.21 -0.04 1.46 1.57 2dapA1 LYS 289 HD2 0.03 0.16 0.14 -0.04 1.69 1.97 2dapA1 LYS 289 HD3 0.05 -0.10 0.13 -0.04 1.68 1.72 2dapA1 LYS 289 HE2 -0.00 -0.02 -0.11 -0.04 2.99 2.81 2dapA1 LYS 289 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 2dapA1 GLN 290 H -0.17 0.72 -0.05 -0.55 8.47 8.43 2dapA1 GLN 290 HA -0.11 0.02 0.43 -0.75 4.36 3.94 2dapA1 GLN 290 HB2 -0.57 0.02 0.17 -0.04 2.15 1.73 2dapA1 GLN 290 HB3 -0.26 0.06 0.18 -0.04 2.02 1.96 2dapA1 GLN 290 HG2 -0.10 -0.03 -0.01 -0.04 2.40 2.22 2dapA1 GLN 290 HG3 -0.13 -0.04 0.11 -0.04 2.39 2.29 2dapA1 GLN 290 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.90 2dapA1 GLN 290 HE22 -0.03 -0.04 0.01 -0.04 7.69 7.59 2dapA1 GLN 291 H -0.06 0.18 -0.98 -0.55 8.47 7.07 2dapA1 GLN 291 HA -0.02 0.06 0.69 -0.75 4.36 4.33 2dapA1 GLN 291 HB2 -0.02 -0.10 0.01 -0.04 2.15 2.01 2dapA1 GLN 291 HB3 -0.04 0.38 0.09 -0.04 2.02 2.41 2dapA1 GLN 291 HG2 0.00 -0.01 0.19 -0.04 2.40 2.54 2dapA1 GLN 291 HG3 0.01 -0.12 0.03 -0.04 2.39 2.27 2dapA1 GLN 291 HE21 -0.03 -0.09 -0.07 -0.04 6.97 6.73 2dapA1 GLN 291 HE22 0.01 -0.05 -0.08 -0.04 7.69 7.53 2dapA1 GLY 292 H -0.02 0.56 -0.29 -0.55 8.43 8.13 2dapA1 GLY 292 HA2 0.00 0.06 0.35 -0.51 4.01 3.92 2dapA1 GLY 292 HA3 0.00 -0.03 0.54 -0.51 4.01 4.02 2dapA1 GLN 293 H 0.03 0.21 0.27 -0.55 8.47 8.43 2dapA1 GLN 293 HA 0.08 0.14 0.88 -0.75 4.36 4.70 2dapA1 GLN 293 HB2 0.06 -0.06 -0.27 -0.04 2.15 1.84 2dapA1 GLN 293 HB3 0.21 -0.08 -0.05 -0.04 2.02 2.06 2dapA1 GLN 293 HG2 0.04 0.14 -0.22 -0.04 2.40 2.32 2dapA1 GLN 293 HG3 -0.00 0.19 -0.39 -0.04 2.39 2.15 2dapA1 GLN 293 HE21 -0.10 -0.09 -0.05 -0.04 6.97 6.69 2dapA1 GLN 293 HE22 -0.05 0.08 -0.07 -0.04 7.69 7.60 2dapA1 SER 294 H 0.15 0.20 0.11 -0.55 8.46 8.36 2dapA1 SER 294 HA 0.10 0.15 0.47 -0.75 4.49 4.45 2dapA1 SER 294 HB2 0.02 -0.05 -0.13 -0.04 3.95 3.75 2dapA1 SER 294 HB3 -0.01 -0.05 -0.15 -0.04 3.93 3.67 2dapA1 GLY 295 H -0.05 0.42 0.08 -0.55 8.43 8.34 2dapA1 GLY 295 HA2 -0.16 -0.04 0.48 -0.51 4.01 3.78 2dapA1 GLY 295 HA3 -0.28 0.22 0.97 -0.51 4.01 4.41 2dapA1 ALA 296 H -0.29 0.03 0.23 -0.55 8.40 7.83 2dapA1 ALA 296 HA -0.18 0.29 0.73 -0.75 4.34 4.43 2dapA1 ALA 296 HB3 -0.17 -0.05 0.05 -0.04 1.41 1.19 2dapA1 PHE 297 H 0.01 0.41 0.38 -0.55 8.34 8.59 2dapA1 PHE 297 HA -0.01 0.08 0.63 -0.75 4.62 4.57 2dapA1 PHE 297 HB2 0.01 -0.04 -0.05 -0.04 3.15 3.03 2dapA1 PHE 297 HB3 0.02 0.04 -0.06 -0.04 3.06 3.01 2dapA1 PHE 297 HD2 0.01 -0.09 -0.12 -0.04 7.28 7.03 2dapA1 PHE 297 HE2 0.01 -0.04 -0.21 -0.04 7.38 7.10 2dapA1 PHE 297 HZ 0.00 -0.02 -0.15 -0.04 7.32 7.11 2dapA1 THR 298 H 0.14 0.14 0.11 -0.55 8.28 8.12 2dapA1 THR 298 HA 0.02 0.32 0.82 -0.75 4.39 4.78 2dapA1 THR 298 HB 0.02 -0.02 0.13 -0.04 4.32 4.40 2dapA1 THR 298 HG23 0.03 0.03 -0.09 -0.04 1.22 1.15 2dapA1 VAL 299 H -0.07 0.24 0.08 -0.55 8.24 7.93 2dapA1 VAL 299 HA -0.08 0.14 0.40 -0.75 4.13 3.84 2dapA1 VAL 299 HB 0.05 0.04 0.02 -0.04 2.12 2.19 2dapA1 VAL 299 HG13 -0.62 0.02 -0.03 -0.04 0.97 0.30 2dapA1 VAL 299 HG23 0.01 0.00 -0.04 -0.04 0.95 0.88 2dapA1 LEU 300 H 0.03 -0.02 -0.47 -0.55 8.37 7.36 2dapA1 LEU 300 HA -0.00 0.14 0.42 -0.75 4.35 4.15 2dapA1 LEU 300 HB2 0.02 -0.02 -0.09 -0.04 1.64 1.51 2dapA1 LEU 300 HB3 -0.02 0.08 0.03 -0.04 1.64 1.68 2dapA1 LEU 300 HG 0.02 -0.12 -0.06 -0.04 1.64 1.44 2dapA1 LEU 300 HD13 -0.00 0.02 -0.05 -0.04 0.93 0.86 2dapA1 LEU 300 HD23 -0.01 0.01 -0.22 -0.04 0.89 0.63 2dapA1 GLU 301 H 0.07 0.38 -0.45 -0.55 8.60 8.05 2dapA1 GLU 301 HA 0.03 0.23 0.80 -0.75 4.29 4.59 2dapA1 GLU 301 HB2 0.18 0.04 0.04 -0.04 2.09 2.31 2dapA1 GLU 301 HB3 0.12 0.05 0.13 -0.04 1.99 2.25 2dapA1 GLU 301 HG2 0.10 0.08 -0.10 -0.04 2.34 2.38 2dapA1 GLU 301 HG3 0.08 -0.20 -0.35 -0.04 2.34 1.82 2dapA1 VAL 302 H 0.07 0.29 -0.31 -0.55 8.24 7.74 2dapA1 VAL 302 HA -0.06 0.17 0.76 -0.75 4.13 4.24 2dapA1 VAL 302 HB 0.24 0.02 -0.04 -0.04 2.12 2.31 2dapA1 VAL 302 HG13 0.00 0.03 -0.24 -0.04 0.97 0.72 2dapA1 VAL 302 HG23 0.16 0.01 -0.19 -0.04 0.95 0.88 2dapA1 ALA 303 H -0.03 0.17 0.07 -0.55 8.40 8.06 2dapA1 ALA 303 HA 0.10 0.16 0.43 -0.75 4.34 4.28 2dapA1 ALA 303 HB3 0.20 0.01 0.06 -0.04 1.41 1.64 2dapA1 PRO 304 HA 0.00 0.07 0.31 -0.51 4.44 4.31 2dapA1 PRO 304 HB2 0.08 0.04 -0.04 -0.04 2.28 2.32 2dapA1 PRO 304 HB3 0.08 0.04 0.09 -0.04 2.02 2.19 2dapA1 PRO 304 HG2 0.14 0.00 0.07 -0.04 2.03 2.20 2dapA1 PRO 304 HG3 0.16 0.07 0.07 -0.04 2.03 2.28 2dapA1 PRO 304 HD2 0.15 0.08 0.24 -0.04 3.68 4.10 2dapA1 PRO 304 HD3 0.16 0.25 0.21 -0.04 3.65 4.22 2dapA1 TYR 305 H 0.31 0.11 -0.29 -0.55 8.29 7.87 2dapA1 TYR 305 HA -0.01 0.06 0.36 -0.75 4.56 4.22 2dapA1 TYR 305 HB2 -0.00 0.02 0.08 -0.04 3.06 3.11 2dapA1 TYR 305 HB3 0.00 -0.03 0.05 -0.04 2.98 2.96 2dapA1 TYR 305 HD2 -0.00 -0.06 -0.09 -0.04 7.15 6.96 2dapA1 TYR 305 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.76 2dapA1 LEU 306 H -0.50 0.46 -0.29 -0.55 8.37 7.49 2dapA1 LEU 306 HA -0.49 0.11 0.34 -0.75 4.35 3.56 2dapA1 LEU 306 HB2 -0.26 0.12 0.03 -0.04 1.64 1.48 2dapA1 LEU 306 HB3 -0.23 -0.04 0.07 -0.04 1.64 1.40 2dapA1 LEU 306 HG -0.91 -0.09 0.02 -0.04 1.64 0.61 2dapA1 LEU 306 HD13 -0.17 -0.04 0.01 -0.04 0.93 0.69 2dapA1 LEU 306 HD23 -0.41 0.02 -0.06 -0.04 0.89 0.40 2dapA1 LEU 307 H -0.17 0.34 -0.40 -0.55 8.37 7.59 2dapA1 LEU 307 HA -0.16 0.22 0.50 -0.75 4.35 4.15 2dapA1 LEU 307 HB2 -0.17 0.03 -0.09 -0.04 1.64 1.37 2dapA1 LEU 307 HB3 -0.30 -0.11 -0.03 -0.04 1.64 1.17 2dapA1 LEU 307 HG -0.22 0.12 -0.01 -0.04 1.64 1.50 2dapA1 LEU 307 HD13 -0.71 -0.04 -0.10 -0.04 0.93 0.05 2dapA1 LEU 307 HD23 -0.37 -0.04 -0.25 -0.04 0.89 0.19 2dapA1 SER 308 H -0.07 0.21 -0.22 -0.55 8.46 7.84 2dapA1 SER 308 HA -0.03 0.09 0.64 -0.75 4.49 4.44 2dapA1 SER 308 HB2 0.00 -0.05 0.06 -0.04 3.95 3.93 2dapA1 SER 308 HB3 0.02 0.19 0.13 -0.04 3.93 4.23 2dapA1 PRO 309 HA 0.01 0.12 0.21 -0.51 4.44 4.27 2dapA1 PRO 309 HB2 0.01 -0.00 0.04 -0.04 2.28 2.29 2dapA1 PRO 309 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 2dapA1 PRO 309 HG2 0.01 -0.04 0.05 -0.04 2.03 2.01 2dapA1 PRO 309 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 2dapA1 PRO 309 HD2 -0.01 0.01 0.24 -0.04 3.68 3.87 2dapA1 PRO 309 HD3 -0.01 0.20 0.27 -0.04 3.65 4.07 2dapA1 GLU 310 H 0.01 -0.05 -0.62 -0.55 8.60 7.40 2dapA1 GLU 310 HA 0.02 0.10 0.53 -0.75 4.29 4.19 2dapA1 GLU 310 HB2 0.02 -0.01 -0.06 -0.04 2.09 2.00 2dapA1 GLU 310 HB3 0.02 -0.04 -0.00 -0.04 1.99 1.93 2dapA1 GLU 310 HG2 0.01 0.04 -0.06 -0.04 2.34 2.29 2dapA1 GLU 310 HG3 0.01 -0.02 -0.05 -0.04 2.34 2.25 2dapA1 ASN 311 H 0.03 0.08 0.15 -0.55 8.53 8.24 2dapA1 ASN 311 HA 0.05 0.14 0.47 -0.75 4.76 4.66 2dapA1 ASN 311 HB2 0.02 0.13 0.16 -0.04 2.88 3.16 2dapA1 ASN 311 HB3 0.02 -0.10 0.16 -0.04 2.79 2.83 2dapA1 ASN 311 HD21 0.01 0.06 0.00 -0.04 7.03 7.06 2dapA1 ASN 311 HD22 0.01 0.03 0.00 -0.04 7.74 7.74 2dapA1 LEU 312 H 0.08 0.24 0.20 -0.55 8.37 8.34 2dapA1 LEU 312 HA 0.08 0.11 0.39 -0.75 4.35 4.17 2dapA1 LEU 312 HB2 0.10 0.13 0.14 -0.04 1.64 1.97 2dapA1 LEU 312 HB3 0.00 -0.03 0.14 -0.04 1.64 1.70 2dapA1 LEU 312 HG -0.09 -0.02 -0.23 -0.04 1.64 1.25 2dapA1 LEU 312 HD13 -0.11 -0.01 0.05 -0.04 0.93 0.81 2dapA1 LEU 312 HD23 -0.37 0.02 -0.02 -0.04 0.89 0.49 2dapA1 ASP 313 H 0.01 0.12 -0.18 -0.55 8.40 7.80 2dapA1 ASP 313 HA -0.01 0.08 0.39 -0.75 4.63 4.34 2dapA1 ASP 313 HB2 0.00 -0.01 0.03 -0.04 2.71 2.69 2dapA1 ASP 313 HB3 -0.00 0.06 -0.01 -0.04 2.70 2.70 2dapA1 ASP 314 H 0.01 0.27 -0.31 -0.55 8.40 7.83 2dapA1 ASP 314 HA 0.01 0.10 0.49 -0.75 4.63 4.47 2dapA1 ASP 314 HB2 0.02 0.12 0.06 -0.04 2.71 2.86 2dapA1 ASP 314 HB3 0.01 0.02 0.01 -0.04 2.70 2.70 2dapA1 LEU 315 H 0.02 0.39 -0.19 -0.55 8.37 8.05 2dapA1 LEU 315 HA 0.02 0.02 0.41 -0.75 4.35 4.05 2dapA1 LEU 315 HB2 0.04 0.19 0.18 -0.04 1.64 2.01 2dapA1 LEU 315 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.54 2dapA1 LEU 315 HG 0.04 -0.03 -0.03 -0.04 1.64 1.58 2dapA1 LEU 315 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.80 2dapA1 LEU 315 HD23 0.09 0.00 -0.10 -0.04 0.89 0.84 2dapA1 ILE 316 H -0.00 0.49 -0.06 -0.55 8.25 8.12 2dapA1 ILE 316 HA -0.01 0.00 0.43 -0.75 4.18 3.85 2dapA1 ILE 316 HB -0.02 0.06 0.07 -0.04 1.89 1.96 2dapA1 ILE 316 HG12 -0.03 -0.04 -0.00 -0.04 1.49 1.37 2dapA1 ILE 316 HG13 -0.03 0.24 0.06 -0.04 1.21 1.43 2dapA1 ILE 316 HG23 -0.02 -0.00 -0.03 -0.04 0.93 0.84 2dapA1 ILE 316 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.71 2dapA1 ALA 317 H -0.00 0.30 -0.36 -0.55 8.40 7.79 2dapA1 ALA 317 HA -0.00 0.08 0.48 -0.75 4.34 4.15 2dapA1 ALA 317 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 2dapA1 ARG 318 H 0.00 0.12 -0.34 -0.55 8.46 7.70 2dapA1 ARG 318 HA 0.00 0.20 1.01 -0.75 4.34 4.80 2dapA1 ARG 318 HB2 0.01 -0.04 -0.03 -0.04 1.90 1.79 2dapA1 ARG 318 HB3 0.01 0.02 0.11 -0.04 1.80 1.89 2dapA1 ARG 318 HG2 0.01 0.02 -0.15 -0.04 1.67 1.51 2dapA1 ARG 318 HG3 0.00 -0.03 0.02 -0.04 1.67 1.63 2dapA1 ARG 318 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.11 2dapA1 ARG 318 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 2dapA1 ASP 319 H 0.01 0.54 0.20 -0.55 8.40 8.60 2dapA1 ASP 319 HA 0.01 0.21 0.92 -0.75 4.63 5.01 2dapA1 ASP 319 HB2 0.01 0.05 0.07 -0.04 2.71 2.81 2dapA1 ASP 319 HB3 0.01 -0.06 0.06 -0.04 2.70 2.67 2dapA1 VAL 320 H 0.00 0.21 -0.06 -0.55 8.24 7.84 2dapA1 VAL 320 HA -0.00 0.07 0.32 -0.75 4.13 3.76 2dapA1 VAL 320 HB -0.01 0.18 0.10 -0.04 2.12 2.36 2dapA1 VAL 320 HG13 -0.01 -0.01 0.03 -0.04 0.97 0.94 2dapA1 VAL 320 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91