============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 9 0.840 60.402 -18.035 -15.284 -99.200 -91.000 PHE 16 1.000 50.913 -16.773 0.528 -99.200 -91.000 PHE 21 1.000 67.359 -9.777 -7.353 -99.200 -91.000 HIS 46 0.900 57.272 -22.551 -21.294 -99.200 -91.000 TYR 67 0.840 48.048 -3.842 -20.936 -99.200 -91.000 TYR 68 0.840 49.997 -8.843 -15.091 -99.200 -91.000 PHE 83 1.000 55.046 -2.852 -26.479 -99.200 -91.000 TYR 84 0.840 53.241 -0.601 -30.942 -99.200 -91.000 TYR 113 0.840 39.815 -21.262 1.729 -99.200 -91.000 PHE 125 1.000 53.976 -8.991 8.584 -99.200 -91.000 PHE 131 1.000 45.731 -9.200 -1.719 -99.200 -91.000 PHE 141 1.000 42.196 -12.534 -1.918 -99.200 -91.000 HIS 143 0.900 35.239 -13.264 -11.272 -99.200 -91.000 HIS 159 0.900 42.599 -10.812 20.486 -99.200 -91.000 TYR 161 0.840 47.402 -16.681 13.327 -99.200 -91.000 TYR 164 0.840 49.926 -10.622 11.702 -99.200 -91.000 PHE 175 1.000 45.370 -1.250 -5.030 -99.200 -91.000 HIS 185 0.900 32.446 -11.404 1.277 -99.200 -91.000 TRP 191 1.040 35.348 -11.210 10.883 -99.200 -91.000 TRP6 191 1.020 37.575 -10.949 10.129 -99.200 -91.000 TYR 193 0.840 27.982 -4.219 14.964 -99.200 -91.000 PHE 214 1.000 31.202 -0.389 3.282 -99.200 -91.000 TYR 217 0.840 34.331 4.005 -3.015 -99.200 -91.000 PHE 225 1.000 28.504 0.685 10.160 -99.200 -91.000 TRP 241 1.040 23.045 0.602 15.229 -99.200 -91.000 TRP6 241 1.020 24.692 1.393 13.726 -99.200 -91.000 TYR 261 0.840 40.203 6.314 15.208 -99.200 -91.000 PHE 279 1.000 19.277 11.362 12.320 -99.200 -91.000 TYR 280 0.840 13.953 10.786 14.033 -99.200 -91.000 HIS 298 0.900 31.936 10.056 27.182 -99.200 -91.000 TYR 315 0.840 24.339 11.060 18.447 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dadA1 SER 14 HA 0.03 -0.03 0.14 -0.75 4.49 3.88 3dadA1 SER 14 HB2 0.03 -0.09 0.16 -0.04 3.95 4.00 3dadA1 SER 14 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 3dadA1 VAL 15 H 0.03 0.15 0.14 -0.55 8.24 8.02 3dadA1 VAL 15 HA 0.05 -0.04 0.96 -0.75 4.13 4.35 3dadA1 VAL 15 HB 0.03 0.11 0.01 -0.04 2.12 2.23 3dadA1 VAL 15 HG13 0.03 -0.02 -0.04 -0.04 0.97 0.90 3dadA1 VAL 15 HG23 0.02 -0.00 -0.03 -0.04 0.95 0.91 3dadA1 VAL 16 H 0.06 0.67 0.30 -0.55 8.24 8.72 3dadA1 VAL 16 HA 0.05 0.17 0.94 -0.75 4.13 4.53 3dadA1 VAL 16 HB 0.05 0.05 -0.05 -0.04 2.12 2.13 3dadA1 VAL 16 HG13 0.19 -0.00 -0.35 -0.04 0.97 0.77 3dadA1 VAL 16 HG23 0.10 -0.03 -0.18 -0.04 0.95 0.80 3dadA1 THR 17 H 0.02 0.20 0.17 -0.55 8.28 8.12 3dadA1 THR 17 HA 0.03 0.14 1.14 -0.75 4.39 4.94 3dadA1 THR 17 HB 0.01 0.01 0.09 -0.04 4.32 4.38 3dadA1 THR 17 HG23 0.01 0.02 -0.18 -0.04 1.22 1.02 3dadA1 VAL 18 H 0.03 0.69 0.41 -0.55 8.24 8.82 3dadA1 VAL 18 HA 0.02 0.16 0.88 -0.75 4.13 4.44 3dadA1 VAL 18 HB 0.08 0.21 0.13 -0.04 2.12 2.50 3dadA1 VAL 18 HG13 0.12 -0.04 -0.33 -0.04 0.97 0.69 3dadA1 VAL 18 HG23 0.05 -0.03 -0.19 -0.04 0.95 0.74 3dadA1 ARG 19 H 0.04 0.73 0.33 -0.55 8.46 9.00 3dadA1 ARG 19 HA 0.02 0.22 0.98 -0.75 4.34 4.81 3dadA1 ARG 19 HB2 0.02 0.00 -0.07 -0.04 1.90 1.81 3dadA1 ARG 19 HB3 0.02 -0.13 0.03 -0.04 1.80 1.68 3dadA1 ARG 19 HG2 0.02 -0.08 -0.11 -0.04 1.67 1.46 3dadA1 ARG 19 HG3 0.02 0.24 -0.02 -0.04 1.67 1.87 3dadA1 ARG 19 HD2 0.01 -0.12 -0.01 -0.04 3.22 3.06 3dadA1 ARG 19 HD3 0.01 0.16 0.06 -0.04 3.22 3.42 3dadA1 VAL 20 H 0.03 0.67 0.22 -0.55 8.24 8.61 3dadA1 VAL 20 HA 0.03 0.25 1.12 -0.75 4.13 4.77 3dadA1 VAL 20 HB 0.04 -0.01 -0.06 -0.04 2.12 2.04 3dadA1 VAL 20 HG13 0.03 -0.03 -0.38 -0.04 0.97 0.55 3dadA1 VAL 20 HG23 0.03 0.01 -0.17 -0.04 0.95 0.79 3dadA1 GLN 21 H 0.03 0.52 0.41 -0.55 8.47 8.89 3dadA1 GLN 21 HA 0.07 0.18 0.91 -0.75 4.36 4.76 3dadA1 GLN 21 HB2 0.02 -0.05 0.01 -0.04 2.15 2.09 3dadA1 GLN 21 HB3 0.04 0.04 0.01 -0.04 2.02 2.07 3dadA1 GLN 21 HG2 0.04 0.10 0.10 -0.04 2.40 2.59 3dadA1 GLN 21 HG3 0.03 -0.06 -0.38 -0.04 2.39 1.93 3dadA1 GLN 21 HE21 0.02 -0.13 -0.02 -0.04 6.97 6.80 3dadA1 GLN 21 HE22 0.03 0.44 0.04 -0.04 7.69 8.16 3dadA1 TYR 22 H 0.15 0.23 0.16 -0.55 8.29 8.28 3dadA1 TYR 22 HA 0.00 0.20 1.09 -0.75 4.56 5.09 3dadA1 TYR 22 HB2 0.02 0.03 -0.01 -0.04 3.06 3.06 3dadA1 TYR 22 HB3 0.02 -0.01 0.13 -0.04 2.98 3.07 3dadA1 TYR 22 HD2 0.01 0.02 -0.04 -0.04 7.15 7.10 3dadA1 TYR 22 HE2 -0.01 -0.04 -0.15 -0.04 6.85 6.61 3dadA1 LEU 23 H -0.37 0.80 0.31 -0.55 8.37 8.57 3dadA1 LEU 23 HA -0.31 0.15 0.95 -0.75 4.35 4.38 3dadA1 LEU 23 HB2 -0.15 -0.03 -0.13 -0.04 1.64 1.29 3dadA1 LEU 23 HB3 -0.19 -0.07 -0.01 -0.04 1.64 1.34 3dadA1 LEU 23 HG -0.11 0.01 -0.16 -0.04 1.64 1.34 3dadA1 LEU 23 HD13 -0.09 -0.00 -0.14 -0.04 0.93 0.65 3dadA1 LEU 23 HD23 -0.15 -0.03 -0.27 -0.04 0.89 0.41 3dadA1 GLU 24 H -0.31 0.24 0.08 -0.55 8.60 8.07 3dadA1 GLU 24 HA -0.30 0.08 0.70 -0.75 4.29 4.02 3dadA1 GLU 24 HB2 -0.10 0.04 0.22 -0.04 2.09 2.21 3dadA1 GLU 24 HB3 -0.04 -0.02 0.14 -0.04 1.99 2.04 3dadA1 GLU 24 HG2 0.01 0.01 -0.10 -0.04 2.34 2.22 3dadA1 GLU 24 HG3 0.11 0.03 0.04 -0.04 2.34 2.48 3dadA1 ASP 25 H -0.10 0.22 0.12 -0.55 8.40 8.09 3dadA1 ASP 25 HA -0.07 0.32 0.84 -0.75 4.63 4.98 3dadA1 ASP 25 HB2 -0.05 0.01 0.09 -0.04 2.71 2.71 3dadA1 ASP 25 HB3 -0.08 0.09 -0.09 -0.04 2.70 2.59 3dadA1 THR 26 H -0.00 0.11 -0.18 -0.55 8.28 7.66 3dadA1 THR 26 HA 0.02 0.02 0.35 -0.75 4.39 4.03 3dadA1 THR 26 HB 0.03 -0.00 0.05 -0.04 4.32 4.37 3dadA1 THR 26 HG23 0.04 0.00 -0.12 -0.04 1.22 1.11 3dadA1 ASP 27 H 0.01 0.14 -0.26 -0.55 8.40 7.74 3dadA1 ASP 27 HA 0.06 0.26 0.91 -0.75 4.63 5.10 3dadA1 ASP 27 HB2 0.05 0.01 -0.04 -0.04 2.71 2.68 3dadA1 ASP 27 HB3 0.04 -0.02 0.11 -0.04 2.70 2.79 3dadA1 PRO 28 HA -0.16 0.13 0.35 -0.51 4.44 4.25 3dadA1 PRO 28 HB2 -0.64 -0.02 -0.04 -0.04 2.28 1.55 3dadA1 PRO 28 HB3 -0.32 0.04 0.02 -0.04 2.02 1.72 3dadA1 PRO 28 HG2 -0.11 0.12 0.08 -0.04 2.03 2.08 3dadA1 PRO 28 HG3 -0.10 0.09 0.02 -0.04 2.03 2.00 3dadA1 PRO 28 HD2 0.05 0.03 0.15 -0.04 3.68 3.87 3dadA1 PRO 28 HD3 0.00 0.41 0.07 -0.04 3.65 4.09 3dadA1 PHE 29 H 0.07 0.04 -0.33 -0.55 8.34 7.57 3dadA1 PHE 29 HA -0.07 0.13 0.46 -0.75 4.62 4.39 3dadA1 PHE 29 HB2 -0.04 -0.04 -0.06 -0.04 3.15 2.97 3dadA1 PHE 29 HB3 -0.05 -0.00 0.04 -0.04 3.06 3.01 3dadA1 PHE 29 HD2 -0.06 -0.00 -0.01 -0.04 7.28 7.17 3dadA1 PHE 29 HE2 -0.07 0.13 -0.02 -0.04 7.38 7.37 3dadA1 PHE 29 HZ -0.08 0.01 0.01 -0.04 7.32 7.22 3dadA1 ALA 30 H 0.02 0.36 -0.59 -0.55 8.40 7.65 3dadA1 ALA 30 HA 0.03 -0.04 0.40 -0.75 4.34 3.98 3dadA1 ALA 30 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 3dadA1 SER 31 H -0.01 -0.00 0.11 -0.55 8.46 8.02 3dadA1 SER 31 HA -0.04 0.10 0.47 -0.75 4.49 4.26 3dadA1 ALA 32 H -0.09 0.05 0.13 -0.55 8.40 7.94 3dadA1 ALA 32 HA -0.14 0.10 0.44 -0.75 4.34 3.99 3dadA1 ALA 32 HB3 -0.19 0.00 0.07 -0.04 1.41 1.25 3dadA1 ASN 33 H -0.16 0.20 0.23 -0.55 8.53 8.25 3dadA1 ASN 33 HA -0.12 0.11 0.87 -0.75 4.76 4.86 3dadA1 ASN 33 HB2 -0.09 0.05 0.17 -0.04 2.88 2.96 3dadA1 ASN 33 HB3 -0.03 -0.01 0.15 -0.04 2.79 2.86 3dadA1 ASN 33 HD21 -0.02 -0.11 0.00 -0.04 7.03 6.86 3dadA1 ASN 33 HD22 -0.05 0.26 0.12 -0.04 7.74 8.03 3dadA1 PHE 34 H 0.23 0.09 0.14 -0.55 8.34 8.25 3dadA1 PHE 34 HA -0.03 0.18 0.61 -0.75 4.62 4.62 3dadA1 PHE 34 HB2 -0.01 -0.02 -0.04 -0.04 3.15 3.04 3dadA1 PHE 34 HB3 -0.02 0.07 0.03 -0.04 3.06 3.11 3dadA1 PHE 34 HD2 -0.01 -0.00 0.02 -0.04 7.28 7.24 3dadA1 PHE 34 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.30 3dadA1 PHE 34 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.22 3dadA1 PRO 35 HA -0.02 0.06 0.34 -0.51 4.44 4.31 3dadA1 GLU 36 H 0.00 0.48 0.55 -0.55 8.60 9.09 3dadA1 GLU 36 HA 0.08 -0.09 0.32 -0.75 4.29 3.85 3dadA1 ARG 38 H 0.03 0.18 0.35 -0.55 8.46 8.47 3dadA1 ARG 38 HA 0.00 0.03 0.46 -0.75 4.34 4.09 3dadA1 ARG 39 H 0.01 0.20 0.19 -0.55 8.46 8.30 3dadA1 ALA 40 H 0.02 0.11 -0.56 -0.55 8.40 7.42 3dadA1 PRO 41 HA 0.01 0.05 0.51 -0.51 4.44 4.51 3dadA1 PRO 41 HB2 0.02 0.06 0.08 -0.04 2.28 2.40 3dadA1 PRO 41 HB3 0.01 0.00 0.13 -0.04 2.02 2.13 3dadA1 PRO 41 HG2 0.03 0.00 0.01 -0.04 2.03 2.03 3dadA1 PRO 41 HG3 0.02 0.10 0.03 -0.04 2.03 2.15 3dadA1 PRO 41 HD2 0.03 0.26 0.34 -0.04 3.68 4.27 3dadA1 PRO 41 HD3 0.02 0.05 0.16 -0.04 3.65 3.84 3dadA1 THR 42 H 0.01 0.12 0.22 -0.55 8.28 8.09 3dadA1 THR 42 HA 0.02 0.25 1.12 -0.75 4.39 5.03 3dadA1 THR 42 HB 0.01 -0.08 0.08 -0.04 4.32 4.30 3dadA1 THR 42 HG23 0.01 0.05 -0.08 -0.04 1.22 1.16 3dadA1 CYS 43 H 0.02 0.73 0.32 -0.55 8.50 9.02 3dadA1 CYS 43 HA 0.02 0.12 0.75 -0.75 4.58 4.71 3dadA1 CYS 43 HB2 0.02 0.09 -0.23 -0.04 2.97 2.82 3dadA1 CYS 43 HB3 0.03 -0.01 -0.12 -0.04 2.97 2.82 3dadA1 SER 44 H 0.02 0.19 0.07 -0.55 8.46 8.19 3dadA1 SER 44 HA 0.03 0.17 1.11 -0.75 4.49 5.05 3dadA1 SER 44 HB2 0.02 -0.03 0.17 -0.04 3.95 4.07 3dadA1 SER 44 HB3 0.02 0.03 -0.03 -0.04 3.93 3.91 3dadA1 LEU 45 H 0.04 0.24 0.16 -0.55 8.37 8.26 3dadA1 LEU 45 HA 0.03 0.07 0.54 -0.75 4.35 4.24 3dadA1 LEU 45 HB2 0.05 0.01 -0.08 -0.04 1.64 1.58 3dadA1 LEU 45 HB3 0.04 -0.01 0.02 -0.04 1.64 1.64 3dadA1 LEU 45 HG 0.04 0.03 -0.12 -0.04 1.64 1.55 3dadA1 LEU 45 HD13 0.03 -0.00 -0.13 -0.04 0.93 0.79 3dadA1 LEU 45 HD23 0.03 -0.00 -0.18 -0.04 0.89 0.69 3dadA1 ASP 46 H 0.03 0.17 0.16 -0.55 8.40 8.22 3dadA1 ASP 46 HA 0.04 0.11 0.95 -0.75 4.63 4.98 3dadA1 ASP 46 HB2 0.03 0.08 0.06 -0.04 2.71 2.84 3dadA1 ASP 46 HB3 0.03 0.01 0.16 -0.04 2.70 2.86 3dadA1 GLY 47 H 0.07 0.53 0.37 -0.55 8.43 8.85 3dadA1 GLY 47 HA2 0.10 -0.05 0.41 -0.51 4.01 3.96 3dadA1 GLY 47 HA3 0.12 0.21 0.34 -0.51 4.01 4.17 3dadA1 ALA 48 H 0.05 0.13 -0.12 -0.55 8.40 7.90 3dadA1 ALA 48 HA 0.04 0.09 0.73 -0.75 4.34 4.44 3dadA1 ALA 48 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 3dadA1 LEU 49 H 0.04 0.18 -0.26 -0.55 8.37 7.78 3dadA1 LEU 49 HA 0.02 0.24 0.91 -0.75 4.35 4.76 3dadA1 LEU 49 HB2 0.02 -0.01 0.02 -0.04 1.64 1.63 3dadA1 LEU 49 HB3 0.02 0.07 -0.03 -0.04 1.64 1.66 3dadA1 LEU 49 HG 0.02 -0.12 -0.16 -0.04 1.64 1.35 3dadA1 LEU 49 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 3dadA1 LEU 49 HD23 0.02 0.04 -0.05 -0.04 0.89 0.85 3dadA1 PRO 50 HA 0.02 0.02 -0.23 -0.51 4.44 3.74 3dadA1 PRO 50 HB2 0.01 -0.03 -0.09 -0.04 2.28 2.14 3dadA1 PRO 50 HB3 0.01 0.19 -0.04 -0.04 2.02 2.15 3dadA1 PRO 50 HG2 0.01 -0.05 0.05 -0.04 2.03 2.01 3dadA1 PRO 50 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 3dadA1 PRO 50 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 3dadA1 PRO 50 HD3 0.02 0.18 0.18 -0.04 3.65 3.98 3dadA1 LEU 51 H 0.01 0.51 -0.00 -0.55 8.37 8.35 3dadA1 LEU 51 HA 0.01 0.06 0.36 -0.75 4.35 4.04 3dadA1 LEU 51 HB2 -0.00 0.02 0.05 -0.04 1.64 1.67 3dadA1 LEU 51 HB3 -0.01 -0.06 -0.05 -0.04 1.64 1.48 3dadA1 LEU 51 HG 0.01 0.08 0.01 -0.04 1.64 1.70 3dadA1 LEU 51 HD13 -0.03 -0.00 -0.17 -0.04 0.93 0.69 3dadA1 LEU 51 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 3dadA1 GLY 52 H 0.01 0.63 -0.03 -0.55 8.43 8.49 3dadA1 GLY 52 HA2 0.01 -0.02 0.40 -0.51 4.01 3.89 3dadA1 GLY 52 HA3 0.01 0.10 0.31 -0.51 4.01 3.91 3dadA1 ALA 53 H 0.01 0.33 -0.44 -0.55 8.40 7.76 3dadA1 ALA 53 HA 0.01 0.08 0.53 -0.75 4.34 4.21 3dadA1 ALA 53 HB3 0.01 0.02 0.04 -0.04 1.41 1.45 3dadA1 GLN 54 H 0.01 0.58 -0.31 -0.55 8.47 8.21 3dadA1 GLN 54 HA 0.02 0.17 0.99 -0.75 4.36 4.78 3dadA1 GLN 54 HB2 0.02 0.05 0.04 -0.04 2.15 2.22 3dadA1 GLN 54 HB3 0.02 -0.08 0.06 -0.04 2.02 1.98 3dadA1 GLN 54 HG2 0.02 0.03 -0.23 -0.04 2.40 2.18 3dadA1 GLN 54 HG3 0.02 0.17 -0.22 -0.04 2.39 2.32 3dadA1 GLN 54 HE21 0.03 0.40 0.17 -0.04 6.97 7.53 3dadA1 GLN 54 HE22 0.02 0.23 -0.27 -0.04 7.69 7.64 3dadA1 ILE 55 H 0.02 0.44 0.06 -0.55 8.25 8.22 3dadA1 ILE 55 HA 0.02 -0.00 0.35 -0.75 4.18 3.79 3dadA1 ILE 55 HB 0.02 0.14 0.06 -0.04 1.89 2.06 3dadA1 ILE 55 HG12 0.00 -0.05 -0.08 -0.04 1.49 1.32 3dadA1 ILE 55 HG13 0.01 0.26 -0.10 -0.04 1.21 1.33 3dadA1 ILE 55 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.72 3dadA1 ILE 55 HD13 -0.00 -0.01 -0.14 -0.04 0.88 0.68 3dadA1 PRO 56 HA 0.10 0.02 0.37 -0.51 4.44 4.42 3dadA1 PRO 56 HB2 0.02 0.06 -0.06 -0.04 2.28 2.27 3dadA1 PRO 56 HB3 0.03 0.01 0.02 -0.04 2.02 2.04 3dadA1 PRO 56 HG2 0.02 0.10 -0.02 -0.04 2.03 2.09 3dadA1 PRO 56 HG3 0.04 0.01 0.01 -0.04 2.03 2.05 3dadA1 PRO 56 HD2 0.02 0.10 -0.58 -0.04 3.68 3.18 3dadA1 PRO 56 HD3 0.03 0.22 -0.01 -0.04 3.65 3.85 3dadA1 ALA 57 H 0.03 0.36 -0.34 -0.55 8.40 7.90 3dadA1 ALA 57 HA 0.01 0.03 0.40 -0.75 4.34 4.03 3dadA1 ALA 57 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 3dadA1 VAL 58 H 0.04 0.30 -0.24 -0.55 8.24 7.79 3dadA1 VAL 58 HA 0.04 0.06 0.36 -0.75 4.13 3.84 3dadA1 VAL 58 HB 0.04 0.09 0.09 -0.04 2.12 2.30 3dadA1 VAL 58 HG13 0.04 -0.00 -0.24 -0.04 0.97 0.73 3dadA1 VAL 58 HG23 0.03 0.01 -0.11 -0.04 0.95 0.84 3dadA1 HIS 59 H 0.13 0.65 -0.06 -0.55 8.41 8.59 3dadA1 HIS 59 HA -0.03 0.00 0.33 -0.75 4.63 4.18 3dadA1 HIS 59 HB2 -0.01 -0.01 0.03 -0.04 3.26 3.22 3dadA1 HIS 59 HB3 -0.02 0.07 0.14 -0.04 3.20 3.35 3dadA1 HIS 59 HD2 -0.11 -0.18 -0.01 -0.04 6.97 6.63 3dadA1 HIS 59 HE1 -0.03 -0.17 -0.02 -0.04 7.75 7.48 3dadA1 ARG 60 H 0.02 0.72 -0.13 -0.55 8.46 8.52 3dadA1 ARG 60 HA -0.16 -0.02 0.35 -0.75 4.34 3.76 3dadA1 ARG 60 HB2 -0.03 0.31 0.21 -0.04 1.90 2.35 3dadA1 ARG 60 HB3 -0.03 0.05 0.03 -0.04 1.80 1.81 3dadA1 ARG 60 HG2 -0.05 -0.02 -0.01 -0.04 1.67 1.55 3dadA1 ARG 60 HG3 -0.10 -0.03 0.05 -0.04 1.67 1.54 3dadA1 ARG 60 HD2 -0.06 -0.04 -0.02 -0.04 3.22 3.06 3dadA1 ARG 60 HD3 -0.09 -0.01 -0.00 -0.04 3.22 3.08 3dadA1 LEU 61 H 0.01 0.68 -0.15 -0.55 8.37 8.36 3dadA1 LEU 61 HA -0.00 -0.02 0.37 -0.75 4.35 3.95 3dadA1 LEU 61 HB2 0.01 -0.02 0.10 -0.04 1.64 1.69 3dadA1 LEU 61 HB3 0.02 0.05 0.10 -0.04 1.64 1.78 3dadA1 LEU 61 HG 0.02 0.02 -0.23 -0.04 1.64 1.40 3dadA1 LEU 61 HD13 0.01 -0.02 0.11 -0.04 0.93 0.99 3dadA1 LEU 61 HD23 0.02 -0.03 -0.18 -0.04 0.89 0.66 3dadA1 LEU 62 H 0.02 0.41 -0.53 -0.55 8.37 7.72 3dadA1 LEU 62 HA 0.01 0.18 0.86 -0.75 4.35 4.65 3dadA1 LEU 62 HB2 0.03 0.05 0.05 -0.04 1.64 1.73 3dadA1 LEU 62 HB3 0.02 -0.10 0.08 -0.04 1.64 1.61 3dadA1 LEU 62 HG 0.04 0.00 -0.27 -0.04 1.64 1.37 3dadA1 LEU 62 HD13 0.09 -0.02 -0.31 -0.04 0.93 0.66 3dadA1 LEU 62 HD23 0.07 0.04 -0.03 -0.04 0.89 0.92 3dadA1 GLY 63 H -0.04 0.43 -0.11 -0.55 8.43 8.16 3dadA1 GLY 63 HA2 -0.11 -0.03 0.29 -0.51 4.01 3.65 3dadA1 GLY 63 HA3 -0.06 -0.03 0.31 -0.51 4.01 3.72 3dadA1 ALA 64 H 0.00 0.11 -0.72 -0.55 8.40 7.24 3dadA1 ALA 64 HA -0.46 0.11 0.26 -0.75 4.34 3.49 3dadA1 ALA 64 HB3 -0.36 -0.03 -0.04 -0.04 1.41 0.94 3dadA1 PRO 65 HA -0.03 0.10 0.50 -0.51 4.44 4.50 3dadA1 PRO 65 HB2 0.03 -0.05 0.20 -0.04 2.28 2.41 3dadA1 PRO 65 HB3 -0.02 0.07 0.12 -0.04 2.02 2.15 3dadA1 PRO 65 HG2 0.12 -0.05 0.06 -0.04 2.03 2.12 3dadA1 PRO 65 HG3 0.08 0.03 0.08 -0.04 2.03 2.17 3dadA1 PRO 65 HD2 -1.00 0.02 0.10 -0.04 3.68 2.75 3dadA1 PRO 65 HD3 -0.19 0.25 0.13 -0.04 3.65 3.80 3dadA1 LEU 66 H -0.01 0.72 -0.18 -0.55 8.37 8.35 3dadA1 LEU 66 HA 0.03 0.03 0.59 -0.75 4.35 4.24 3dadA1 LEU 66 HB2 0.18 0.06 -0.37 -0.04 1.64 1.47 3dadA1 LEU 66 HB3 -0.12 0.00 -0.25 -0.04 1.64 1.24 3dadA1 LEU 66 HG -0.03 0.19 -0.29 -0.04 1.64 1.47 3dadA1 LEU 66 HD13 0.07 -0.05 0.00 -0.04 0.93 0.91 3dadA1 LEU 66 HD23 0.18 0.00 -0.29 -0.04 0.89 0.73 3dadA1 LYS 67 H 0.01 0.10 0.06 -0.55 8.42 8.04 3dadA1 LYS 67 HA 0.05 0.11 0.41 -0.75 4.32 4.13 3dadA1 LEU 68 H 0.06 0.17 0.19 -0.55 8.37 8.24 3dadA1 LEU 68 HA -0.16 0.19 0.61 -0.75 4.35 4.24 3dadA1 LEU 68 HB2 0.32 0.08 0.07 -0.04 1.64 2.08 3dadA1 LEU 68 HB3 0.09 -0.01 0.06 -0.04 1.64 1.74 3dadA1 LEU 68 HG 0.04 -0.01 0.03 -0.04 1.64 1.66 3dadA1 LEU 68 HD13 0.23 -0.00 -0.01 -0.04 0.93 1.10 3dadA1 LEU 68 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 3dadA1 GLU 69 H 0.01 0.01 -0.09 -0.55 8.60 7.98 3dadA1 GLU 69 HA 0.00 0.17 0.53 -0.75 4.29 4.24 3dadA1 GLU 69 HB2 0.01 0.01 0.07 -0.04 2.09 2.15 3dadA1 GLU 69 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 3dadA1 GLU 69 HG2 0.00 0.02 -0.06 -0.04 2.34 2.26 3dadA1 GLU 69 HG3 0.01 0.03 0.06 -0.04 2.34 2.39 3dadA1 ASP 70 H -0.02 0.05 -0.53 -0.55 8.40 7.35 3dadA1 ASP 70 HA -0.00 0.22 0.86 -0.75 4.63 4.95 3dadA1 ASP 70 HB2 0.00 0.05 -0.03 -0.04 2.71 2.69 3dadA1 ASP 70 HB3 0.01 -0.06 0.15 -0.04 2.70 2.75 3dadA1 SER 71 H -0.04 0.13 -0.47 -0.55 8.46 7.54 3dadA1 SER 71 HA -0.01 0.16 0.47 -0.75 4.49 4.36 3dadA1 SER 71 HB2 -0.07 0.03 0.01 -0.04 3.95 3.88 3dadA1 SER 71 HB3 -0.05 -0.01 -0.03 -0.04 3.93 3.81 3dadA1 ALA 72 H 0.01 0.37 0.32 -0.55 8.40 8.55 3dadA1 ALA 72 HA 0.01 0.06 0.65 -0.75 4.34 4.30 3dadA1 ALA 72 HB3 0.08 0.03 -0.14 -0.04 1.41 1.34 3dadA1 LEU 73 H -0.01 0.18 0.17 -0.55 8.37 8.16 3dadA1 LEU 73 HA -0.06 0.42 1.10 -0.75 4.35 5.06 3dadA1 LEU 73 HB2 -0.05 -0.07 0.10 -0.04 1.64 1.58 3dadA1 LEU 73 HB3 -0.08 0.01 -0.07 -0.04 1.64 1.47 3dadA1 LEU 73 HG -0.01 -0.05 -0.24 -0.04 1.64 1.29 3dadA1 LEU 73 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 3dadA1 LEU 73 HD23 -0.01 0.05 -0.15 -0.04 0.89 0.74 3dadA1 GLN 74 H -0.15 0.73 0.33 -0.55 8.47 8.83 3dadA1 GLN 74 HA -0.35 0.22 1.03 -0.75 4.36 4.51 3dadA1 GLN 74 HB2 -1.01 -0.05 -0.19 -0.04 2.15 0.86 3dadA1 GLN 74 HB3 -0.37 -0.01 -0.02 -0.04 2.02 1.58 3dadA1 GLN 74 HG2 -0.30 0.15 -0.42 -0.04 2.40 1.79 3dadA1 GLN 74 HG3 -0.67 0.12 -0.52 -0.04 2.39 1.28 3dadA1 GLN 74 HE21 -0.11 -0.06 -0.01 -0.04 6.97 6.74 3dadA1 GLN 74 HE22 -0.39 0.63 0.10 -0.04 7.69 7.99 3dadA1 VAL 75 H -0.15 0.47 0.19 -0.55 8.24 8.21 3dadA1 VAL 75 HA -0.06 0.17 0.67 -0.75 4.13 4.15 3dadA1 VAL 75 HB 0.01 -0.19 0.15 -0.04 2.12 2.04 3dadA1 VAL 75 HG13 0.11 0.04 0.13 -0.04 0.97 1.21 3dadA1 VAL 75 HG23 -0.18 0.05 0.07 -0.04 0.95 0.86 3dadA1 SER 76 H 0.00 0.41 0.18 -0.55 8.46 8.51 3dadA1 SER 76 HA -0.04 0.11 0.40 -0.75 4.49 4.21 3dadA1 PRO 77 HA 0.02 0.15 0.48 -0.51 4.44 4.57 3dadA1 SER 78 H 0.04 0.03 -0.08 -0.55 8.46 7.91 3dadA1 SER 78 HA 0.03 0.26 0.72 -0.75 4.49 4.75 3dadA1 SER 78 HB2 0.05 0.02 0.07 -0.04 3.95 4.05 3dadA1 SER 78 HB3 0.04 0.05 0.03 -0.04 3.93 4.01 3dadA1 GLY 79 H -0.02 0.38 -0.20 -0.55 8.43 8.04 3dadA1 GLY 79 HA2 -0.12 0.11 0.25 -0.51 4.01 3.74 3dadA1 GLY 79 HA3 -0.02 0.10 0.48 -0.51 4.01 4.06 3dadA1 TYR 80 H 0.10 -0.06 -0.47 -0.55 8.29 7.31 3dadA1 TYR 80 HA 0.03 0.05 0.40 -0.75 4.56 4.29 3dadA1 TYR 80 HB2 -0.02 0.07 0.03 -0.04 3.06 3.10 3dadA1 TYR 80 HB3 -0.07 -0.08 0.08 -0.04 2.98 2.87 3dadA1 TYR 80 HD2 -0.06 -0.05 -0.08 -0.04 7.15 6.92 3dadA1 TYR 80 HE2 -0.04 -0.05 -0.05 -0.04 6.85 6.67 3dadA1 TYR 81 H -0.24 0.13 0.19 -0.55 8.29 7.81 3dadA1 TYR 81 HA -0.30 0.19 0.92 -0.75 4.56 4.61 3dadA1 TYR 81 HB2 -0.28 -0.06 0.19 -0.04 3.06 2.86 3dadA1 TYR 81 HB3 -0.23 0.02 0.01 -0.04 2.98 2.74 3dadA1 TYR 81 HD2 -0.13 -0.03 0.00 -0.04 7.15 6.95 3dadA1 TYR 81 HE2 -0.08 0.03 -0.07 -0.04 6.85 6.69 3dadA1 LEU 82 H -0.24 0.54 0.35 -0.55 8.37 8.47 3dadA1 LEU 82 HA -0.16 0.04 0.41 -0.75 4.35 3.88 3dadA1 LEU 82 HB2 -0.09 -0.03 0.10 -0.04 1.64 1.58 3dadA1 LEU 82 HB3 -0.05 -0.01 -0.08 -0.04 1.64 1.47 3dadA1 LEU 82 HG -0.15 0.04 0.03 -0.04 1.64 1.52 3dadA1 LEU 82 HD13 -0.14 -0.02 -0.13 -0.04 0.93 0.60 3dadA1 LEU 82 HD23 -0.07 0.00 -0.05 -0.04 0.89 0.74 3dadA1 ASP 83 H 0.01 0.19 0.14 -0.55 8.40 8.19 3dadA1 ASP 83 HA -0.04 0.11 0.64 -0.75 4.63 4.59 3dadA1 ASP 83 HB2 0.02 0.11 0.15 -0.04 2.71 2.95 3dadA1 ASP 83 HB3 0.03 0.01 0.24 -0.04 2.70 2.94 3dadA1 THR 84 H -0.02 0.33 0.18 -0.55 8.28 8.22 3dadA1 THR 84 HA -0.01 0.03 0.21 -0.75 4.39 3.86 3dadA1 THR 84 HB -0.00 -0.04 0.10 -0.04 4.32 4.33 3dadA1 THR 84 HG23 -0.01 0.07 0.07 -0.04 1.22 1.30 3dadA1 GLU 85 H -0.00 0.04 -0.72 -0.55 8.60 7.36 3dadA1 GLU 85 HA 0.00 0.13 0.79 -0.75 4.29 4.46 3dadA1 GLU 85 HB2 0.00 -0.02 0.02 -0.04 2.09 2.06 3dadA1 GLU 85 HB3 0.01 0.03 0.06 -0.04 1.99 2.04 3dadA1 GLU 85 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 3dadA1 GLU 85 HG3 -0.00 -0.05 -0.09 -0.04 2.34 2.16 3dadA1 LEU 86 H 0.01 0.68 0.10 -0.55 8.37 8.62 3dadA1 LEU 86 HA 0.02 0.21 1.00 -0.75 4.35 4.83 3dadA1 LEU 86 HB2 0.03 0.05 0.03 -0.04 1.64 1.72 3dadA1 LEU 86 HB3 0.03 -0.05 0.06 -0.04 1.64 1.63 3dadA1 LEU 86 HG 0.02 -0.10 -0.17 -0.04 1.64 1.34 3dadA1 LEU 86 HD13 0.03 0.02 -0.05 -0.04 0.93 0.88 3dadA1 LEU 86 HD23 0.02 0.04 -0.02 -0.04 0.89 0.89 3dadA1 SER 87 H 0.03 0.12 0.07 -0.55 8.46 8.13 3dadA1 SER 87 HA 0.03 0.20 0.25 -0.75 4.49 4.23 3dadA1 SER 87 HB2 0.05 0.39 -0.06 -0.04 3.95 4.29 3dadA1 SER 87 HB3 0.03 0.10 -0.46 -0.04 3.93 3.56 3dadA1 LEU 88 H 0.06 0.32 0.13 -0.55 8.37 8.33 3dadA1 LEU 88 HA 0.03 0.07 0.33 -0.75 4.35 4.03 3dadA1 LEU 88 HB2 0.12 0.03 0.16 -0.04 1.64 1.91 3dadA1 LEU 88 HB3 0.18 0.02 -0.10 -0.04 1.64 1.69 3dadA1 LEU 88 HG 0.02 0.00 -0.03 -0.04 1.64 1.60 3dadA1 LEU 88 HD13 0.12 0.00 -0.17 -0.04 0.93 0.84 3dadA1 LEU 88 HD23 -0.15 0.00 -0.06 -0.04 0.89 0.64 3dadA1 GLU 89 H 0.11 0.38 -0.12 -0.55 8.60 8.43 3dadA1 GLU 89 HA 0.19 0.12 0.57 -0.75 4.29 4.42 3dadA1 GLU 89 HB2 0.07 0.06 0.00 -0.04 2.09 2.18 3dadA1 GLU 89 HB3 0.05 0.01 0.00 -0.04 1.99 2.01 3dadA1 GLU 89 HG2 0.11 0.01 -0.06 -0.04 2.34 2.36 3dadA1 GLU 89 HG3 0.24 -0.10 -0.10 -0.04 2.34 2.34 3dadA1 GLU 90 H 0.06 0.09 -0.28 -0.55 8.60 7.92 3dadA1 GLU 90 HA 0.04 0.08 0.38 -0.75 4.29 4.04 3dadA1 GLU 90 HB2 0.04 0.01 0.08 -0.04 2.09 2.18 3dadA1 GLU 90 HB3 0.03 0.03 0.06 -0.04 1.99 2.07 3dadA1 GLU 90 HG2 0.03 0.06 0.08 -0.04 2.34 2.47 3dadA1 GLU 90 HG3 0.03 0.01 0.07 -0.04 2.34 2.41 3dadA1 GLN 91 H 0.07 0.23 -0.92 -0.55 8.47 7.30 3dadA1 GLN 91 HA 0.04 0.14 0.77 -0.75 4.36 4.56 3dadA1 GLN 91 HB2 0.10 -0.04 0.15 -0.04 2.15 2.31 3dadA1 GLN 91 HB3 0.07 -0.02 -0.10 -0.04 2.02 1.93 3dadA1 GLN 91 HG2 0.07 0.24 -0.09 -0.04 2.40 2.58 3dadA1 GLN 91 HG3 0.08 0.01 -0.01 -0.04 2.39 2.42 3dadA1 GLN 91 HE21 0.03 0.02 -0.14 -0.04 6.97 6.84 3dadA1 GLN 91 HE22 0.04 0.43 -0.48 -0.04 7.69 7.65 3dadA1 ARG 92 H 0.07 0.51 -0.15 -0.55 8.46 8.35 3dadA1 ARG 92 HA 0.22 0.12 0.51 -0.75 4.34 4.44 3dadA1 ARG 92 HB2 0.14 -0.03 0.06 -0.04 1.90 2.04 3dadA1 ARG 92 HB3 0.19 -0.02 0.17 -0.04 1.80 2.10 3dadA1 ARG 92 HG2 0.05 0.24 0.15 -0.04 1.67 2.06 3dadA1 ARG 92 HG3 0.03 -0.03 -0.08 -0.04 1.67 1.55 3dadA1 ARG 92 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.10 3dadA1 ARG 92 HD3 -0.06 -0.05 0.03 -0.04 3.22 3.09 3dadA1 GLU 93 H 0.03 0.10 -0.25 -0.55 8.60 7.92 3dadA1 GLU 93 HA 0.01 0.06 0.33 -0.75 4.29 3.93 3dadA1 GLU 93 HB2 0.00 -0.03 0.01 -0.04 2.09 2.03 3dadA1 GLU 93 HB3 -0.02 0.03 -0.06 -0.04 1.99 1.90 3dadA1 GLU 93 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 3dadA1 GLU 93 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 3dadA1 MET 94 H -0.07 0.26 -0.86 -0.55 8.47 7.25 3dadA1 MET 94 HA -0.19 0.18 0.65 -0.75 4.52 4.41 3dadA1 MET 94 HB2 -0.65 0.10 0.08 -0.04 2.15 1.64 3dadA1 MET 94 HB3 -1.02 -0.05 0.05 -0.04 2.03 0.97 3dadA1 MET 94 HG2 -0.15 -0.05 -0.13 -0.04 2.63 2.26 3dadA1 MET 94 HG3 -0.41 -0.03 -0.03 -0.04 2.56 2.05 3dadA1 MET 94 HE3 -0.02 -0.02 -0.12 -0.04 2.10 1.90 3dadA1 GLY 97 HA2 0.06 -0.01 0.21 -0.51 4.01 3.76 3dadA1 GLY 97 HA3 0.05 0.03 0.20 -0.51 4.01 3.77 3dadA1 PHE 98 H 0.22 0.29 -0.51 -0.55 8.34 7.79 3dadA1 PHE 98 HA -0.05 0.05 0.53 -0.75 4.62 4.40 3dadA1 PHE 98 HB2 -0.09 0.14 0.09 -0.04 3.15 3.25 3dadA1 PHE 98 HB3 -0.13 0.02 -0.02 -0.04 3.06 2.89 3dadA1 PHE 98 HD2 -0.45 0.00 -0.00 -0.04 7.28 6.79 3dadA1 PHE 98 HE2 -0.23 -0.01 -0.08 -0.04 7.38 7.03 3dadA1 PHE 98 HZ -0.13 0.03 -0.12 -0.04 7.32 7.06 3dadA1 TYR 99 H 0.27 0.19 -0.17 -0.55 8.29 8.03 3dadA1 TYR 99 HA -0.47 0.06 0.42 -0.75 4.56 3.81 3dadA1 TYR 99 HB2 -0.06 0.07 0.00 -0.04 3.06 3.03 3dadA1 TYR 99 HB3 -0.11 -0.03 0.14 -0.04 2.98 2.94 3dadA1 TYR 99 HD2 -0.00 0.01 -0.01 -0.04 7.15 7.11 3dadA1 TYR 99 HE2 0.11 0.03 -0.07 -0.04 6.85 6.87 3dadA1 GLU 100 H -0.07 0.32 -0.88 -0.55 8.60 7.42 3dadA1 GLU 100 HA -0.01 0.08 0.27 -0.75 4.29 3.87 3dadA1 GLU 100 HB2 -0.01 -0.01 0.02 -0.04 2.09 2.05 3dadA1 GLU 100 HB3 -0.01 0.26 0.10 -0.04 1.99 2.30 3dadA1 GLU 100 HG2 -0.04 0.07 -0.14 -0.04 2.34 2.18 3dadA1 GLU 100 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.25 3dadA1 GLU 101 H -0.12 0.15 -0.07 -0.55 8.60 8.01 3dadA1 GLU 101 HA -0.05 0.09 0.24 -0.75 4.29 3.82 3dadA1 GLU 101 HB2 -0.13 -0.03 0.03 -0.04 2.09 1.92 3dadA1 GLU 101 HB3 -0.07 0.03 -0.50 -0.04 1.99 1.41 3dadA1 GLU 101 HG2 -0.03 0.04 -0.08 -0.04 2.34 2.23 3dadA1 GLU 101 HG3 -0.04 -0.02 -0.03 -0.04 2.34 2.22 3dadA1 ILE 102 H -0.22 0.01 -0.21 -0.55 8.25 7.29 3dadA1 ILE 102 HA -0.07 0.30 0.53 -0.75 4.18 4.18 3dadA1 SER 103 H -0.01 0.52 -0.12 -0.55 8.46 8.30 3dadA1 SER 103 HA -0.00 -0.03 0.45 -0.75 4.49 4.15 3dadA1 SER 103 HB2 0.02 -0.11 0.14 -0.04 3.95 3.95 3dadA1 SER 103 HB3 0.01 0.20 0.18 -0.04 3.93 4.28 3dadA1 LYS 104 H -0.02 0.65 -0.41 -0.55 8.42 8.08 3dadA1 LYS 104 HA -0.01 -0.01 0.47 -0.75 4.32 4.01 3dadA1 LYS 104 HB2 -0.02 0.20 -0.14 -0.04 1.87 1.87 3dadA1 LYS 104 HB3 -0.02 0.04 0.04 -0.04 1.79 1.81 3dadA1 LYS 104 HG2 -0.01 -0.06 0.13 -0.04 1.46 1.48 3dadA1 LYS 104 HG3 -0.01 -0.04 0.14 -0.04 1.46 1.50 3dadA1 LYS 104 HD2 -0.01 -0.04 -0.07 -0.04 1.69 1.52 3dadA1 LYS 104 HD3 -0.01 -0.07 0.00 -0.04 1.68 1.56 3dadA1 LYS 104 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.94 3dadA1 LYS 104 HE3 -0.01 0.18 0.01 -0.04 2.99 3.13 3dadA1 GLY 105 H -0.01 0.24 0.33 -0.55 8.43 8.44 3dadA1 GLY 105 HA2 -0.01 -0.02 0.41 -0.51 4.01 3.88 3dadA1 GLY 105 HA3 -0.01 -0.02 0.42 -0.51 4.01 3.89 3dadA1 ARG 106 H -0.03 0.56 -0.29 -0.55 8.46 8.16 3dadA1 ARG 106 HA -0.02 0.12 0.85 -0.75 4.34 4.54 3dadA1 ARG 106 HB2 -0.02 0.14 -0.08 -0.04 1.90 1.90 3dadA1 ARG 106 HB3 -0.03 -0.15 -0.15 -0.04 1.80 1.43 3dadA1 ARG 106 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.55 3dadA1 ARG 106 HG3 -0.01 0.03 0.05 -0.04 1.67 1.70 3dadA1 ARG 106 HD2 -0.01 0.05 -0.03 -0.04 3.22 3.19 3dadA1 ARG 106 HD3 -0.01 -0.06 -0.05 -0.04 3.22 3.05 3dadA1 LYS 107 H -0.02 0.16 0.04 -0.55 8.42 8.05 3dadA1 LYS 107 HA -0.04 0.29 0.96 -0.75 4.32 4.78 3dadA1 PRO 108 HA -0.00 0.01 0.48 -0.51 4.44 4.41 3dadA1 PRO 108 HB2 0.21 0.06 0.05 -0.04 2.28 2.56 3dadA1 PRO 108 HB3 -0.19 -0.00 0.17 -0.04 2.02 1.96 3dadA1 PRO 108 HG2 -0.02 0.00 0.09 -0.04 2.03 2.06 3dadA1 PRO 108 HG3 -0.62 0.00 0.07 -0.04 2.03 1.45 3dadA1 PRO 108 HD2 -0.09 0.32 0.37 -0.04 3.68 4.23 3dadA1 PRO 108 HD3 -0.17 0.01 0.07 -0.04 3.65 3.52 3dadA1 THR 109 H 0.05 0.06 0.25 -0.55 8.28 8.09 3dadA1 THR 109 HA 0.04 0.21 0.88 -0.75 4.39 4.77 3dadA1 THR 109 HB 0.02 -0.12 0.11 -0.04 4.32 4.30 3dadA1 THR 109 HG23 0.02 0.02 -0.13 -0.04 1.22 1.08 3dadA1 LEU 110 H 0.02 0.59 0.34 -0.55 8.37 8.78 3dadA1 LEU 110 HA -0.02 0.09 0.92 -0.75 4.35 4.59 3dadA1 LEU 110 HB2 0.03 0.14 0.02 -0.04 1.64 1.79 3dadA1 LEU 110 HB3 -0.00 -0.05 -0.07 -0.04 1.64 1.48 3dadA1 LEU 110 HG -0.07 -0.05 -0.13 -0.04 1.64 1.35 3dadA1 LEU 110 HD13 -0.06 0.01 -0.11 -0.04 0.93 0.73 3dadA1 LEU 110 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 3dadA1 ILE 111 H -0.07 0.64 0.30 -0.55 8.25 8.57 3dadA1 ILE 111 HA -0.01 0.26 1.16 -0.75 4.18 4.83 3dadA1 ILE 111 HB -0.10 0.02 0.03 -0.04 1.89 1.79 3dadA1 ILE 111 HG12 -0.04 -0.09 -0.35 -0.04 1.49 0.97 3dadA1 ILE 111 HG13 -0.05 0.02 -0.16 -0.04 1.21 0.97 3dadA1 ILE 111 HG23 -0.07 -0.00 -0.29 -0.04 0.93 0.53 3dadA1 ILE 111 HD13 -0.01 0.05 -0.15 -0.04 0.88 0.72 3dadA1 LEU 112 H 0.04 0.64 0.37 -0.55 8.37 8.88 3dadA1 LEU 112 HA 0.01 0.35 0.97 -0.75 4.35 4.93 3dadA1 LEU 112 HB2 0.07 -0.02 0.01 -0.04 1.64 1.66 3dadA1 LEU 112 HB3 0.20 -0.02 0.20 -0.04 1.64 1.97 3dadA1 LEU 112 HG 0.08 -0.01 -0.17 -0.04 1.64 1.50 3dadA1 LEU 112 HD13 0.00 0.04 -0.07 -0.04 0.93 0.86 3dadA1 LEU 112 HD23 -0.00 -0.00 -0.15 -0.04 0.89 0.70 3dadA1 ARG 113 H 0.01 0.55 0.33 -0.55 8.46 8.80 3dadA1 ARG 113 HA -0.01 0.19 0.72 -0.75 4.34 4.49 3dadA1 ARG 113 HB2 -0.04 -0.06 0.06 -0.04 1.90 1.82 3dadA1 ARG 113 HB3 -0.09 0.01 -0.22 -0.04 1.80 1.45 3dadA1 ARG 113 HG2 -0.03 -0.02 -0.22 -0.04 1.67 1.36 3dadA1 ARG 113 HG3 0.08 0.16 -0.32 -0.04 1.67 1.54 3dadA1 ARG 113 HD2 -0.10 -0.02 -0.20 -0.04 3.22 2.86 3dadA1 ARG 113 HD3 -0.07 -0.02 -0.17 -0.04 3.22 2.92 3dadA1 THR 114 H 0.00 0.05 0.08 -0.55 8.28 7.87 3dadA1 THR 114 HA 0.02 0.23 0.42 -0.75 4.39 4.31 3dadA1 THR 114 HB 0.00 0.06 -0.07 -0.04 4.32 4.28 3dadA1 THR 114 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 3dadA1 GLN 115 H 0.00 0.51 0.25 -0.55 8.47 8.69 3dadA1 GLN 115 HA 0.01 0.09 0.34 -0.75 4.36 4.04 3dadA1 GLN 115 HB2 -0.02 -0.18 0.07 -0.04 2.15 1.99 3dadA1 GLN 115 HB3 -0.04 -0.12 0.09 -0.04 2.02 1.91 3dadA1 GLN 115 HG2 -0.01 0.06 -0.16 -0.04 2.40 2.25 3dadA1 GLN 115 HG3 -0.00 0.28 -0.46 -0.04 2.39 2.17 3dadA1 GLN 115 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.95 3dadA1 GLN 115 HE22 -0.01 0.11 0.00 -0.04 7.69 7.75 3dadA1 LEU 116 H -0.15 0.17 0.14 -0.55 8.37 7.98 3dadA1 LEU 116 HA -0.11 0.15 0.36 -0.75 4.35 3.99 3dadA1 LEU 116 HB2 -0.23 -0.05 0.12 -0.04 1.64 1.44 3dadA1 LEU 116 HB3 -0.18 0.05 -0.03 -0.04 1.64 1.44 3dadA1 LEU 116 HG -0.74 0.02 0.02 -0.04 1.64 0.90 3dadA1 LEU 116 HD13 -0.77 0.03 -0.01 -0.04 0.93 0.15 3dadA1 LEU 116 HD23 -0.29 0.02 -0.19 -0.04 0.89 0.40 3dadA1 SER 117 H -0.06 0.08 -0.17 -0.55 8.46 7.76 3dadA1 SER 117 HA -0.00 0.11 0.33 -0.75 4.49 4.17 3dadA1 SER 117 HB2 -0.00 0.06 -0.02 -0.04 3.95 3.95 3dadA1 SER 117 HB3 -0.03 0.04 0.06 -0.04 3.93 3.96 3dadA1 VAL 118 H -0.01 0.13 -0.31 -0.55 8.24 7.50 3dadA1 VAL 118 HA 0.02 0.07 0.41 -0.75 4.13 3.87 3dadA1 VAL 118 HB 0.01 0.11 0.06 -0.04 2.12 2.26 3dadA1 VAL 118 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 3dadA1 VAL 118 HG23 0.00 -0.02 0.04 -0.04 0.95 0.93 3dadA1 ARG 119 H -0.00 0.43 -0.22 -0.55 8.46 8.12 3dadA1 ARG 119 HA 0.01 0.13 0.48 -0.75 4.34 4.20 3dadA1 ARG 119 HB2 -0.02 0.09 0.09 -0.04 1.90 2.02 3dadA1 ARG 119 HB3 -0.04 -0.03 -0.03 -0.04 1.80 1.66 3dadA1 ARG 119 HG2 -0.03 0.14 0.02 -0.04 1.67 1.77 3dadA1 ARG 119 HG3 -0.01 -0.06 -0.08 -0.04 1.67 1.48 3dadA1 ARG 119 HD2 -0.05 -0.04 -0.05 -0.04 3.22 3.05 3dadA1 ARG 119 HD3 -0.04 0.05 -0.03 -0.04 3.22 3.16 3dadA1 VAL 120 H 0.04 0.41 -0.23 -0.55 8.24 7.91 3dadA1 VAL 120 HA 0.16 0.02 0.45 -0.75 4.13 4.00 3dadA1 VAL 120 HB 0.08 0.12 0.10 -0.04 2.12 2.37 3dadA1 VAL 120 HG13 0.20 0.01 -0.19 -0.04 0.97 0.95 3dadA1 VAL 120 HG23 0.14 0.01 -0.05 -0.04 0.95 1.01 3dadA1 ASN 121 H 0.06 0.50 -0.11 -0.55 8.53 8.43 3dadA1 ASN 121 HA 0.08 0.04 0.41 -0.75 4.76 4.53 3dadA1 ASN 121 HB2 0.04 0.09 0.16 -0.04 2.88 3.12 3dadA1 ASN 121 HB3 0.05 -0.04 0.02 -0.04 2.79 2.78 3dadA1 ASN 121 HD21 0.02 -0.05 -0.04 -0.04 7.03 6.92 3dadA1 ASN 121 HD22 0.03 -0.05 -0.08 -0.04 7.74 7.59 3dadA1 ALA 122 H 0.08 0.36 -0.49 -0.55 8.40 7.79 3dadA1 ALA 122 HA 0.09 0.02 0.51 -0.75 4.34 4.21 3dadA1 ALA 122 HB3 0.09 0.05 0.17 -0.04 1.41 1.68 3dadA1 ILE 123 H 0.14 0.54 0.00 -0.55 8.25 8.38 3dadA1 ILE 123 HA 0.66 -0.01 0.43 -0.75 4.18 4.51 3dadA1 ILE 123 HB 0.23 0.09 0.17 -0.04 1.89 2.34 3dadA1 ILE 123 HG12 -0.39 -0.07 -0.00 -0.04 1.49 0.99 3dadA1 ILE 123 HG13 -0.02 0.33 0.14 -0.04 1.21 1.62 3dadA1 ILE 123 HG23 0.17 -0.02 -0.12 -0.04 0.93 0.92 3dadA1 ILE 123 HD13 -0.17 -0.02 -0.09 -0.04 0.88 0.56 3dadA1 LEU 124 H 0.20 0.65 -0.10 -0.55 8.37 8.57 3dadA1 LEU 124 HA 0.09 -0.01 0.37 -0.75 4.35 4.05 3dadA1 LEU 124 HB2 0.15 0.10 0.10 -0.04 1.64 1.94 3dadA1 LEU 124 HB3 0.24 -0.03 0.01 -0.04 1.64 1.82 3dadA1 LEU 124 HG 0.18 0.14 0.06 -0.04 1.64 1.98 3dadA1 LEU 124 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 3dadA1 LEU 124 HD23 -0.07 -0.04 -0.02 -0.04 0.89 0.72 3dadA1 GLU 125 H 0.13 0.40 -0.36 -0.55 8.60 8.23 3dadA1 GLU 125 HA 0.16 0.04 0.45 -0.75 4.29 4.19 3dadA1 GLU 125 HB2 0.07 0.08 0.14 -0.04 2.09 2.34 3dadA1 GLU 125 HB3 0.06 -0.07 0.02 -0.04 1.99 1.95 3dadA1 GLU 125 HG2 0.07 -0.09 0.03 -0.04 2.34 2.30 3dadA1 GLU 125 HG3 0.09 0.58 0.21 -0.04 2.34 3.17 3dadA1 LYS 126 H 0.06 0.53 -0.16 -0.55 8.42 8.30 3dadA1 LYS 126 HA -0.10 0.01 0.40 -0.75 4.32 3.87 3dadA1 LYS 126 HB2 -0.14 0.08 0.14 -0.04 1.87 1.90 3dadA1 LYS 126 HB3 -0.40 0.08 0.14 -0.04 1.79 1.57 3dadA1 LYS 126 HG2 -1.37 -0.04 -0.02 -0.04 1.46 -0.01 3dadA1 LYS 126 HG3 -0.55 -0.02 -0.13 -0.04 1.46 0.72 3dadA1 LYS 126 HD2 -0.19 -0.02 0.01 -0.04 1.69 1.45 3dadA1 LYS 126 HD3 -0.16 0.02 -0.00 -0.04 1.68 1.49 3dadA1 LYS 126 HE2 -0.12 -0.02 -0.03 -0.04 2.99 2.77 3dadA1 LYS 126 HE3 -0.25 -0.02 -0.04 -0.04 2.99 2.64 3dadA1 LEU 127 H -0.04 0.58 -0.10 -0.55 8.37 8.26 3dadA1 LEU 127 HA -0.13 -0.01 0.40 -0.75 4.35 3.85 3dadA1 LEU 127 HB2 -0.18 0.07 0.05 -0.04 1.64 1.54 3dadA1 LEU 127 HB3 -0.14 -0.03 -0.05 -0.04 1.64 1.38 3dadA1 LEU 127 HG 0.08 0.24 0.03 -0.04 1.64 1.95 3dadA1 LEU 127 HD13 0.08 -0.02 -0.12 -0.04 0.93 0.83 3dadA1 LEU 127 HD23 -0.05 -0.02 -0.16 -0.04 0.89 0.63 3dadA1 TYR 128 H 0.04 0.46 -0.22 -0.55 8.29 8.02 3dadA1 TYR 128 HA -0.01 0.05 0.46 -0.75 4.56 4.30 3dadA1 TYR 128 HB2 -0.00 0.13 0.16 -0.04 3.06 3.30 3dadA1 TYR 128 HB3 -0.01 -0.06 0.01 -0.04 2.98 2.88 3dadA1 TYR 128 HD2 -0.01 0.08 -0.01 -0.04 7.15 7.17 3dadA1 TYR 128 HE2 -0.03 -0.02 -0.01 -0.04 6.85 6.75 3dadA1 SER 129 H 0.05 0.31 -0.37 -0.55 8.46 7.90 3dadA1 SER 129 HA 0.04 0.19 0.99 -0.75 4.49 4.96 3dadA1 SER 129 HB2 0.01 -0.11 0.12 -0.04 3.95 3.93 3dadA1 SER 129 HB3 0.03 -0.04 0.00 -0.04 3.93 3.89 3dadA1 SER 130 H -0.03 0.29 -0.13 -0.55 8.46 8.04 3dadA1 SER 130 HA -0.04 0.10 0.77 -0.75 4.49 4.57 3dadA1 SER 130 HB2 -0.11 0.06 0.03 -0.04 3.95 3.89 3dadA1 SER 130 HB3 -0.10 -0.23 -0.13 -0.04 3.93 3.43 3dadA1 SER 131 H -0.02 0.24 0.23 -0.55 8.46 8.36 3dadA1 SER 131 HA 0.04 0.14 0.58 -0.75 4.49 4.49 3dadA1 GLY 132 H 0.11 0.17 0.16 -0.55 8.43 8.33 3dadA1 GLY 132 HA2 0.12 0.07 0.39 -0.51 4.01 4.08 3dadA1 GLY 132 HA3 0.05 0.14 0.44 -0.51 4.01 4.13 3dadA1 PRO 133 HA 0.04 0.02 0.41 -0.51 4.44 4.40 3dadA1 PRO 133 HB2 0.00 0.06 0.10 -0.04 2.28 2.40 3dadA1 PRO 133 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 3dadA1 PRO 133 HG2 0.02 0.09 0.12 -0.04 2.03 2.21 3dadA1 PRO 133 HG3 0.04 0.03 0.13 -0.04 2.03 2.19 3dadA1 PRO 133 HD2 0.02 0.18 0.25 -0.04 3.68 4.09 3dadA1 PRO 133 HD3 0.05 0.10 0.26 -0.04 3.65 4.02 3dadA1 GLU 134 H -0.02 0.24 -0.18 -0.55 8.60 8.10 3dadA1 GLU 134 HA -0.06 0.08 0.39 -0.75 4.29 3.95 3dadA1 GLU 134 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.12 3dadA1 GLU 134 HB3 -0.06 0.04 0.07 -0.04 1.99 2.00 3dadA1 GLU 134 HG2 -0.13 0.01 -0.03 -0.04 2.34 2.14 3dadA1 GLU 134 HG3 -0.07 -0.01 0.05 -0.04 2.34 2.26 3dadA1 LEU 135 H -0.07 0.39 -0.41 -0.55 8.37 7.73 3dadA1 LEU 135 HA -0.17 0.14 0.44 -0.75 4.35 4.01 3dadA1 LEU 135 HB2 -0.08 -0.02 -0.37 -0.04 1.64 1.13 3dadA1 LEU 135 HB3 -0.17 -0.00 -0.06 -0.04 1.64 1.36 3dadA1 LEU 135 HG -0.36 -0.09 -0.23 -0.04 1.64 0.92 3dadA1 LEU 135 HD13 -0.11 0.03 -0.00 -0.04 0.93 0.80 3dadA1 LEU 135 HD23 0.03 0.06 -0.04 -0.04 0.89 0.90 3dadA1 ARG 136 H -0.19 0.50 -0.09 -0.55 8.46 8.13 3dadA1 ARG 136 HA -0.40 -0.02 0.28 -0.75 4.34 3.44 3dadA1 ARG 136 HB2 0.16 -0.06 0.00 -0.04 1.90 1.97 3dadA1 ARG 136 HB3 0.04 0.10 0.10 -0.04 1.80 2.00 3dadA1 ARG 136 HG2 0.12 0.06 -0.31 -0.04 1.67 1.49 3dadA1 ARG 136 HG3 0.48 -0.07 -0.05 -0.04 1.67 1.99 3dadA1 ARG 136 HD2 0.20 -0.01 -0.05 -0.04 3.22 3.31 3dadA1 ARG 136 HD3 0.25 -0.05 -0.04 -0.04 3.22 3.34 3dadA1 ARG 137 H -0.06 0.61 -0.29 -0.55 8.46 8.18 3dadA1 ARG 137 HA -0.03 -0.01 0.38 -0.75 4.34 3.92 3dadA1 ARG 137 HB2 -0.04 0.19 0.14 -0.04 1.90 2.15 3dadA1 ARG 137 HB3 -0.05 0.09 0.05 -0.04 1.80 1.86 3dadA1 ARG 137 HG2 -0.00 0.03 -0.05 -0.04 1.67 1.60 3dadA1 ARG 137 HG3 -0.05 -0.05 0.03 -0.04 1.67 1.55 3dadA1 ARG 137 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 3dadA1 ARG 137 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 3dadA1 SER 138 H -0.11 0.42 -0.23 -0.55 8.46 8.00 3dadA1 SER 138 HA 0.14 0.03 0.42 -0.75 4.49 4.34 3dadA1 SER 138 HB2 -0.25 0.05 0.11 -0.04 3.95 3.82 3dadA1 SER 138 HB3 -0.69 -0.07 -0.02 -0.04 3.93 3.12 3dadA1 LEU 139 H -0.05 0.71 -0.10 -0.55 8.37 8.39 3dadA1 LEU 139 HA 0.04 0.03 0.40 -0.75 4.35 4.07 3dadA1 LEU 139 HB2 0.08 0.07 0.07 -0.04 1.64 1.82 3dadA1 LEU 139 HB3 0.17 -0.05 -0.08 -0.04 1.64 1.64 3dadA1 LEU 139 HG -0.10 0.08 -0.04 -0.04 1.64 1.53 3dadA1 LEU 139 HD13 -0.14 -0.00 -0.11 -0.04 0.93 0.63 3dadA1 LEU 139 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 3dadA1 PHE 140 H 0.05 0.52 -0.18 -0.55 8.34 8.18 3dadA1 PHE 140 HA -0.37 -0.02 0.39 -0.75 4.62 3.86 3dadA1 PHE 140 HB2 -0.77 -0.00 0.11 -0.04 3.15 2.44 3dadA1 PHE 140 HB3 -0.25 0.14 0.13 -0.04 3.06 3.04 3dadA1 PHE 140 HD2 -0.69 0.02 -0.16 -0.04 7.28 6.42 3dadA1 PHE 140 HE2 -0.11 -0.01 -0.04 -0.04 7.38 7.18 3dadA1 PHE 140 HZ -0.07 -0.01 -0.02 -0.04 7.32 7.17 3dadA1 SER 141 H 0.10 0.44 -0.28 -0.55 8.46 8.18 3dadA1 SER 141 HA -0.02 -0.01 0.38 -0.75 4.49 4.09 3dadA1 SER 141 HB2 0.18 0.12 0.10 -0.04 3.95 4.31 3dadA1 SER 141 HB3 -0.04 -0.03 0.02 -0.04 3.93 3.84 3dadA1 LEU 142 H -0.09 0.37 -0.52 -0.55 8.37 7.59 3dadA1 LEU 142 HA -0.47 -0.01 0.28 -0.75 4.35 3.39 3dadA1 LEU 142 HB2 -0.09 0.42 0.17 -0.04 1.64 2.10 3dadA1 LEU 142 HB3 -0.16 -0.08 -0.00 -0.04 1.64 1.36 3dadA1 LEU 142 HG -0.44 -0.08 -0.04 -0.04 1.64 1.04 3dadA1 LEU 142 HD13 -0.18 0.04 -0.03 -0.04 0.93 0.71 3dadA1 LEU 142 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 3dadA1 LYS 143 H -0.22 0.31 -0.16 -0.55 8.42 7.80 3dadA1 LYS 143 HA -0.03 0.01 0.33 -0.75 4.32 3.88 3dadA1 LYS 143 HB2 -0.15 -0.01 -0.04 -0.04 1.87 1.63 3dadA1 LYS 143 HB3 -0.25 0.04 0.06 -0.04 1.79 1.60 3dadA1 LYS 143 HG2 -0.08 -0.00 -0.31 -0.04 1.46 1.03 3dadA1 LYS 143 HG3 -0.04 0.01 -0.06 -0.04 1.46 1.33 3dadA1 LYS 143 HD2 -0.10 -0.03 -0.08 -0.04 1.69 1.44 3dadA1 LYS 143 HD3 -0.15 0.00 -0.06 -0.04 1.68 1.43 3dadA1 LYS 143 HE2 -0.05 -0.00 -0.07 -0.04 2.99 2.83 3dadA1 LYS 143 HE3 -0.05 0.02 -0.05 -0.04 2.99 2.88 3dadA1 GLN 144 H -0.20 0.24 -0.17 -0.55 8.47 7.80 3dadA1 GLN 144 HA -0.08 0.00 0.39 -0.75 4.36 3.92 3dadA1 GLN 144 HB2 -0.09 -0.04 0.09 -0.04 2.15 2.06 3dadA1 GLN 144 HB3 -0.12 0.18 0.10 -0.04 2.02 2.14 3dadA1 GLN 144 HG2 -0.08 -0.01 -0.17 -0.04 2.40 2.10 3dadA1 GLN 144 HG3 -0.05 -0.04 0.01 -0.04 2.39 2.27 3dadA1 GLN 144 HE21 -0.06 -0.01 -0.04 -0.04 6.97 6.82 3dadA1 GLN 144 HE22 -0.09 0.02 -0.10 -0.04 7.69 7.47 3dadA1 ILE 145 H -0.28 0.53 -0.17 -0.55 8.25 7.77 3dadA1 ILE 145 HA -0.22 0.06 0.33 -0.75 4.18 3.59 3dadA1 ILE 145 HB -0.70 0.10 0.07 -0.04 1.89 1.33 3dadA1 ILE 145 HG12 -0.38 0.11 -0.08 -0.04 1.49 1.10 3dadA1 ILE 145 HG13 -0.34 0.14 -0.08 -0.04 1.21 0.89 3dadA1 ILE 145 HG23 -0.44 -0.03 -0.20 -0.04 0.93 0.23 3dadA1 ILE 145 HD13 -0.82 -0.04 -0.25 -0.04 0.88 -0.28 3dadA1 PHE 146 H -0.35 0.58 -0.12 -0.55 8.34 7.90 3dadA1 PHE 146 HA -0.11 0.05 0.36 -0.75 4.62 4.16 3dadA1 PHE 146 HB2 -0.06 0.12 0.02 -0.04 3.15 3.20 3dadA1 PHE 146 HB3 0.03 -0.07 -0.08 -0.04 3.06 2.90 3dadA1 PHE 146 HD2 -0.17 0.03 -0.13 -0.04 7.28 6.97 3dadA1 PHE 146 HE2 -0.44 -0.02 -0.14 -0.04 7.38 6.73 3dadA1 PHE 146 HZ -2.24 -0.03 -0.10 -0.04 7.32 4.91 3dadA1 GLN 147 H 0.04 0.44 -0.28 -0.55 8.47 8.12 3dadA1 GLN 147 HA 0.19 0.02 0.48 -0.75 4.36 4.29 3dadA1 GLN 147 HB2 0.03 0.07 0.07 -0.04 2.15 2.29 3dadA1 GLN 147 HB3 -0.00 0.05 0.15 -0.04 2.02 2.18 3dadA1 GLN 147 HG2 0.03 -0.00 -0.10 -0.04 2.40 2.28 3dadA1 GLN 147 HG3 0.06 -0.03 0.06 -0.04 2.39 2.44 3dadA1 GLN 147 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 3dadA1 GLN 147 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 3dadA1 GLU 148 H -0.02 0.73 -0.14 -0.55 8.60 8.62 3dadA1 GLU 148 HA 0.00 0.09 0.65 -0.75 4.29 4.28 3dadA1 GLU 148 HB2 -0.07 0.09 0.07 -0.04 2.09 2.15 3dadA1 GLU 148 HB3 -0.04 -0.06 0.17 -0.04 1.99 2.01 3dadA1 GLU 148 HG2 -0.02 -0.04 -0.05 -0.04 2.34 2.19 3dadA1 GLU 148 HG3 -0.04 0.10 0.04 -0.04 2.34 2.39 3dadA1 ASP 149 H 0.02 0.26 -0.87 -0.55 8.40 7.25 3dadA1 ASP 149 HA -0.00 0.01 0.31 -0.75 4.63 4.19 3dadA1 ASP 149 HB2 -0.02 0.26 -0.12 -0.04 2.71 2.79 3dadA1 ASP 149 HB3 -0.02 0.00 0.10 -0.04 2.70 2.74 3dadA1 LYS 150 H -0.09 0.24 0.07 -0.55 8.42 8.09 3dadA1 LYS 150 HA -0.43 0.20 0.45 -0.75 4.32 3.79 3dadA1 LYS 150 HB2 -0.99 -0.07 0.05 -0.04 1.87 0.82 3dadA1 LYS 150 HB3 -0.78 0.13 0.17 -0.04 1.79 1.26 3dadA1 LYS 150 HG2 -0.09 0.11 0.10 -0.04 1.46 1.54 3dadA1 LYS 150 HG3 -0.14 -0.16 0.09 -0.04 1.46 1.20 3dadA1 LYS 150 HD2 -0.03 0.06 0.02 -0.04 1.69 1.70 3dadA1 LYS 150 HD3 -0.16 -0.06 -0.03 -0.04 1.68 1.40 3dadA1 LYS 150 HE2 0.06 -0.01 0.02 -0.04 2.99 3.02 3dadA1 LYS 150 HE3 -0.35 -0.05 0.03 -0.04 2.99 2.57 3dadA1 ASP 151 H -0.11 0.15 -0.28 -0.55 8.40 7.61 3dadA1 ASP 151 HA -0.17 0.02 0.35 -0.75 4.63 4.07 3dadA1 ASP 151 HB2 -0.15 0.06 -0.01 -0.04 2.71 2.57 3dadA1 ASP 151 HB3 -0.29 -0.04 0.08 -0.04 2.70 2.40 3dadA1 LEU 152 H -0.09 0.70 -0.45 -0.55 8.37 7.98 3dadA1 LEU 152 HA -0.05 -0.01 0.47 -0.75 4.35 4.00 3dadA1 LEU 152 HB2 0.10 0.28 0.08 -0.04 1.64 2.05 3dadA1 LEU 152 HB3 0.16 -0.10 -0.04 -0.04 1.64 1.62 3dadA1 LEU 152 HG -0.04 0.00 0.00 -0.04 1.64 1.57 3dadA1 LEU 152 HD13 -0.05 0.04 -0.10 -0.04 0.93 0.78 3dadA1 LEU 152 HD23 -0.02 -0.04 -0.01 -0.04 0.89 0.77 3dadA1 VAL 153 H -0.18 0.73 -0.05 -0.55 8.24 8.19 3dadA1 VAL 153 HA -0.27 0.01 0.38 -0.75 4.13 3.49 3dadA1 VAL 153 HB -0.22 0.07 0.16 -0.04 2.12 2.09 3dadA1 VAL 153 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.68 3dadA1 VAL 153 HG23 -0.28 0.03 0.11 -0.04 0.95 0.77 3dadA1 PRO 154 HA -0.01 0.07 0.44 -0.51 4.44 4.43 3dadA1 PRO 154 HB2 -0.05 0.04 -0.01 -0.04 2.28 2.22 3dadA1 PRO 154 HB3 -0.03 -0.02 0.09 -0.04 2.02 2.02 3dadA1 PRO 154 HG2 -0.10 0.17 0.06 -0.04 2.03 2.12 3dadA1 PRO 154 HG3 -0.09 0.01 0.05 -0.04 2.03 1.96 3dadA1 PRO 154 HD2 -0.16 0.22 -0.02 -0.04 3.68 3.68 3dadA1 PRO 154 HD3 -0.13 0.03 0.07 -0.04 3.65 3.58 3dadA1 GLU 155 H -0.03 0.28 -0.55 -0.55 8.60 7.75 3dadA1 GLU 155 HA 0.01 0.05 0.43 -0.75 4.29 4.03 3dadA1 GLU 155 HB2 -0.02 0.14 0.07 -0.04 2.09 2.23 3dadA1 GLU 155 HB3 0.03 0.01 -0.14 -0.04 1.99 1.85 3dadA1 GLU 155 HG2 -0.09 0.01 -0.06 -0.04 2.34 2.17 3dadA1 GLU 155 HG3 -0.09 -0.11 -0.16 -0.04 2.34 1.94 3dadA1 PHE 156 H 0.15 0.62 0.02 -0.55 8.34 8.57 3dadA1 PHE 156 HA 0.03 0.03 0.38 -0.75 4.62 4.31 3dadA1 PHE 156 HB2 0.03 0.14 0.08 -0.04 3.15 3.36 3dadA1 PHE 156 HB3 -0.18 0.05 0.14 -0.04 3.06 3.03 3dadA1 PHE 156 HD2 -0.01 0.02 -0.08 -0.04 7.28 7.16 3dadA1 PHE 156 HE2 0.07 0.01 -0.17 -0.04 7.38 7.25 3dadA1 PHE 156 HZ 0.08 0.05 -0.09 -0.04 7.32 7.31 3dadA1 VAL 157 H 0.07 0.67 -0.12 -0.55 8.24 8.31 3dadA1 VAL 157 HA -0.10 -0.12 0.39 -0.75 4.13 3.55 3dadA1 VAL 157 HB 0.03 0.10 0.14 -0.04 2.12 2.35 3dadA1 VAL 157 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 3dadA1 VAL 157 HG23 0.01 0.08 0.03 -0.04 0.95 1.02 3dadA1 HIS 158 H 0.10 0.52 -0.13 -0.55 8.41 8.35 3dadA1 HIS 158 HA -0.03 0.02 0.43 -0.75 4.63 4.30 3dadA1 HIS 158 HB2 -0.02 0.07 0.17 -0.04 3.26 3.44 3dadA1 HIS 158 HB3 -0.03 0.05 0.09 -0.04 3.20 3.27 3dadA1 HIS 158 HD2 -0.01 -0.01 0.05 -0.04 6.97 6.96 3dadA1 HIS 158 HE1 -0.01 -0.02 0.02 -0.04 7.75 7.70 3dadA1 SER 159 H -0.05 0.29 -0.78 -0.55 8.46 7.38 3dadA1 SER 159 HA -0.03 0.15 0.80 -0.75 4.49 4.65 3dadA1 SER 159 HB2 -0.06 0.06 0.09 -0.04 3.95 4.00 3dadA1 SER 159 HB3 -0.02 -0.07 0.13 -0.04 3.93 3.94 3dadA1 GLU 160 H -0.13 0.34 -0.31 -0.55 8.60 7.95 3dadA1 GLU 160 HA -0.10 -0.01 0.34 -0.75 4.29 3.77 3dadA1 GLU 160 HB2 -0.05 0.24 0.06 -0.04 2.09 2.30 3dadA1 GLU 160 HB3 -0.03 -0.12 0.20 -0.04 1.99 1.99 3dadA1 GLU 160 HG2 -0.08 0.05 -0.04 -0.04 2.34 2.22 3dadA1 GLU 160 HG3 -0.06 0.05 -0.21 -0.04 2.34 2.07 3dadA1 GLY 161 H -0.42 0.49 -0.03 -0.55 8.43 7.93 3dadA1 GLY 161 HA2 -0.75 0.10 0.35 -0.51 4.01 3.19 3dadA1 GLY 161 HA3 -1.85 0.10 0.18 -0.51 4.01 1.93 3dadA1 LEU 162 H -0.34 0.18 -0.10 -0.55 8.37 7.55 3dadA1 LEU 162 HA -0.13 0.09 0.34 -0.75 4.35 3.89 3dadA1 LEU 162 HB2 -0.93 -0.00 0.03 -0.04 1.64 0.69 3dadA1 LEU 162 HB3 -0.66 0.01 -0.02 -0.04 1.64 0.92 3dadA1 LEU 162 HG -0.17 -0.04 0.01 -0.04 1.64 1.39 3dadA1 LEU 162 HD13 -0.11 0.02 -0.14 -0.04 0.93 0.66 3dadA1 LEU 162 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 3dadA1 SER 163 H -0.21 0.15 -0.37 -0.55 8.46 7.49 3dadA1 SER 163 HA 0.03 0.01 0.33 -0.75 4.49 4.11 3dadA1 SER 163 HB2 0.02 0.23 0.11 -0.04 3.95 4.27 3dadA1 SER 163 HB3 0.06 0.02 -0.00 -0.04 3.93 3.97 3dadA1 CYS 164 H -0.11 0.38 -0.22 -0.55 8.50 8.00 3dadA1 CYS 164 HA -0.13 0.02 0.34 -0.75 4.58 4.06 3dadA1 CYS 164 HB2 -0.17 0.05 0.13 -0.04 2.97 2.94 3dadA1 CYS 164 HB3 -0.19 0.22 0.17 -0.04 2.97 3.13 3dadA1 LEU 165 H -0.09 0.46 -0.21 -0.55 8.37 7.99 3dadA1 LEU 165 HA -0.05 0.01 0.30 -0.75 4.35 3.85 3dadA1 LEU 165 HB2 -0.03 0.10 0.12 -0.04 1.64 1.80 3dadA1 LEU 165 HB3 0.05 -0.05 -0.04 -0.04 1.64 1.56 3dadA1 LEU 165 HG 0.28 0.18 -0.04 -0.04 1.64 2.02 3dadA1 LEU 165 HD13 0.24 -0.01 -0.09 -0.04 0.93 1.02 3dadA1 LEU 165 HD23 0.17 -0.01 -0.06 -0.04 0.89 0.94 3dadA1 ILE 166 H -0.22 0.60 -0.13 -0.55 8.25 7.95 3dadA1 ILE 166 HA -1.13 -0.01 0.35 -0.75 4.18 2.63 3dadA1 ILE 166 HB -0.19 0.10 0.12 -0.04 1.89 1.88 3dadA1 ILE 166 HG12 -0.15 0.29 0.02 -0.04 1.49 1.60 3dadA1 ILE 166 HG13 0.04 -0.12 -0.19 -0.04 1.21 0.90 3dadA1 ILE 166 HG23 -0.52 -0.02 -0.10 -0.04 0.93 0.25 3dadA1 ILE 166 HD13 -0.13 -0.02 -0.07 -0.04 0.88 0.62 3dadA1 ARG 167 H -0.16 0.86 -0.01 -0.55 8.46 8.59 3dadA1 ARG 167 HA -0.12 -0.03 0.42 -0.75 4.34 3.85 3dadA1 ARG 167 HB2 0.02 0.08 0.13 -0.04 1.90 2.10 3dadA1 ARG 167 HB3 0.07 -0.02 -0.01 -0.04 1.80 1.80 3dadA1 ARG 167 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 3dadA1 ARG 167 HG3 -0.03 -0.04 0.02 -0.04 1.67 1.58 3dadA1 ARG 167 HD2 0.13 -0.01 -0.29 -0.04 3.22 3.01 3dadA1 ARG 167 HD3 0.14 0.01 -0.06 -0.04 3.22 3.27 3dadA1 VAL 168 H -0.16 0.76 -0.11 -0.55 8.24 8.18 3dadA1 VAL 168 HA -0.03 0.08 0.48 -0.75 4.13 3.91 3dadA1 VAL 168 HB -0.10 0.03 0.00 -0.04 2.12 2.02 3dadA1 VAL 168 HG13 -0.02 -0.03 -0.03 -0.04 0.97 0.84 3dadA1 VAL 168 HG23 -0.21 0.02 -0.09 -0.04 0.95 0.63 3dadA1 GLY 169 H -0.28 0.37 -0.38 -0.55 8.43 7.59 3dadA1 GLY 169 HA2 0.13 0.05 0.75 -0.51 4.01 4.42 3dadA1 GLY 169 HA3 -0.03 0.02 0.23 -0.51 4.01 3.72 3dadA1 ALA 170 H -0.32 0.66 0.07 -0.55 8.40 8.26 3dadA1 ALA 170 HA 0.31 -0.02 0.36 -0.75 4.34 4.25 3dadA1 ALA 170 HB3 -0.13 0.01 0.08 -0.04 1.41 1.33 3dadA1 ALA 171 H 0.04 0.18 -0.39 -0.55 8.40 7.68 3dadA1 ALA 171 HA 0.08 0.23 0.93 -0.75 4.34 4.83 3dadA1 ALA 171 HB3 0.03 -0.00 0.05 -0.04 1.41 1.45 3dadA1 ALA 172 H 0.15 0.51 -0.28 -0.55 8.40 8.23 3dadA1 ALA 172 HA 0.03 0.16 0.91 -0.75 4.34 4.69 3dadA1 ALA 172 HB3 0.23 0.04 0.08 -0.04 1.41 1.72 3dadA1 ASP 173 H -0.37 0.11 0.17 -0.55 8.40 7.76 3dadA1 ASP 173 HA -0.22 0.15 0.47 -0.75 4.63 4.27 3dadA1 ASP 173 HB2 -0.88 -0.02 0.18 -0.04 2.71 1.94 3dadA1 ASP 173 HB3 -0.34 -0.12 0.09 -0.04 2.70 2.29 3dadA1 HIS 174 H -0.26 0.20 0.20 -0.55 8.41 8.00 3dadA1 HIS 174 HA -0.06 0.14 0.39 -0.75 4.63 4.35 3dadA1 HIS 174 HB2 -0.08 -0.00 0.14 -0.04 3.26 3.28 3dadA1 HIS 174 HB3 -0.07 -0.04 0.06 -0.04 3.20 3.11 3dadA1 HIS 174 HD2 -0.04 0.14 0.07 -0.04 6.97 7.09 3dadA1 HIS 174 HE1 -0.04 0.07 -0.03 -0.04 7.75 7.71 3dadA1 ASN 175 H -0.09 0.07 -0.29 -0.55 8.53 7.67 3dadA1 ASN 175 HA -0.25 0.08 0.40 -0.75 4.76 4.24 3dadA1 ASN 175 HB2 -0.07 -0.04 0.03 -0.04 2.88 2.76 3dadA1 ASN 175 HB3 -0.22 0.08 -0.04 -0.04 2.79 2.57 3dadA1 ASN 175 HD21 0.01 0.04 0.00 -0.04 7.03 7.05 3dadA1 ASN 175 HD22 0.00 0.01 0.01 -0.04 7.74 7.71 3dadA1 TYR 176 H -0.03 0.17 -0.19 -0.55 8.29 7.69 3dadA1 TYR 176 HA -0.05 0.07 0.40 -0.75 4.56 4.22 3dadA1 TYR 176 HB2 0.03 0.10 0.08 -0.04 3.06 3.23 3dadA1 TYR 176 HB3 0.07 0.11 -0.05 -0.04 2.98 3.06 3dadA1 TYR 176 HD2 0.02 0.03 -0.06 -0.04 7.15 7.10 3dadA1 TYR 176 HE2 0.06 0.02 0.00 -0.04 6.85 6.89 3dadA1 GLN 177 H 0.12 0.52 -0.17 -0.55 8.47 8.39 3dadA1 GLN 177 HA 0.33 0.08 0.32 -0.75 4.36 4.34 3dadA1 GLN 177 HB2 0.03 -0.02 0.07 -0.04 2.15 2.18 3dadA1 GLN 177 HB3 0.04 0.00 -0.01 -0.04 2.02 2.01 3dadA1 GLN 177 HG2 0.31 0.08 -0.02 -0.04 2.40 2.73 3dadA1 GLN 177 HG3 0.15 0.10 -0.32 -0.04 2.39 2.28 3dadA1 GLN 177 HE21 0.26 -0.01 0.01 -0.04 6.97 7.18 3dadA1 GLN 177 HE22 0.42 0.58 0.08 -0.04 7.69 8.73 3dadA1 SER 178 H -0.06 0.58 -0.22 -0.55 8.46 8.22 3dadA1 SER 178 HA -0.02 -0.01 0.29 -0.75 4.49 4.00 3dadA1 SER 178 HB2 -0.06 -0.08 0.03 -0.04 3.95 3.80 3dadA1 SER 178 HB3 -0.18 0.12 0.14 -0.04 3.93 3.96 3dadA1 TYR 179 H -0.13 0.47 -0.29 -0.55 8.29 7.79 3dadA1 TYR 179 HA -0.00 -0.01 0.40 -0.75 4.56 4.20 3dadA1 TYR 179 HB2 0.09 0.12 0.03 -0.04 3.06 3.26 3dadA1 TYR 179 HB3 0.03 0.04 -0.31 -0.04 2.98 2.70 3dadA1 TYR 179 HD2 0.11 -0.05 -0.06 -0.04 7.15 7.10 3dadA1 TYR 179 HE2 0.23 -0.07 -0.06 -0.04 6.85 6.90 3dadA1 ILE 180 H 0.19 0.51 -0.28 -0.55 8.25 8.13 3dadA1 ILE 180 HA 0.15 0.02 0.42 -0.75 4.18 4.03 3dadA1 ILE 180 HB 0.36 0.17 0.15 -0.04 1.89 2.52 3dadA1 ILE 180 HG12 0.14 -0.06 -0.03 -0.04 1.49 1.49 3dadA1 ILE 180 HG13 0.20 0.19 -0.03 -0.04 1.21 1.53 3dadA1 ILE 180 HG23 0.31 -0.02 -0.19 -0.04 0.93 0.99 3dadA1 ILE 180 HD13 0.14 0.01 -0.13 -0.04 0.88 0.86 3dadA1 LEU 181 H 0.10 0.58 -0.07 -0.55 8.37 8.44 3dadA1 LEU 181 HA 0.06 0.01 0.38 -0.75 4.35 4.05 3dadA1 LEU 181 HB2 -0.01 0.09 0.09 -0.04 1.64 1.77 3dadA1 LEU 181 HB3 -0.05 -0.03 -0.07 -0.04 1.64 1.45 3dadA1 LEU 181 HG -0.08 0.19 -0.08 -0.04 1.64 1.63 3dadA1 LEU 181 HD13 -0.20 -0.03 -0.09 -0.04 0.93 0.57 3dadA1 LEU 181 HD23 -0.20 -0.01 -0.11 -0.04 0.89 0.54 3dadA1 ARG 182 H 0.06 0.57 -0.23 -0.55 8.46 8.31 3dadA1 ARG 182 HA -0.01 0.02 0.41 -0.75 4.34 4.01 3dadA1 ARG 182 HB2 0.03 0.16 0.19 -0.04 1.90 2.24 3dadA1 ARG 182 HB3 -0.06 -0.04 -0.01 -0.04 1.80 1.65 3dadA1 ARG 182 HG2 -0.02 -0.03 0.01 -0.04 1.67 1.59 3dadA1 ARG 182 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 3dadA1 ARG 182 HD2 0.08 -0.06 -0.05 -0.04 3.22 3.14 3dadA1 ARG 182 HD3 0.17 0.04 -0.13 -0.04 3.22 3.26 3dadA1 ALA 183 H 0.05 0.54 -0.16 -0.55 8.40 8.29 3dadA1 ALA 183 HA 0.07 -0.02 0.37 -0.75 4.34 4.00 3dadA1 ALA 183 HB3 0.10 0.04 0.05 -0.04 1.41 1.55 3dadA1 LEU 184 H 0.09 0.71 -0.15 -0.55 8.37 8.48 3dadA1 LEU 184 HA 0.06 -0.04 0.33 -0.75 4.35 3.95 3dadA1 LEU 184 HB2 0.12 0.25 0.13 -0.04 1.64 2.10 3dadA1 LEU 184 HB3 0.05 0.07 0.01 -0.04 1.64 1.72 3dadA1 LEU 184 HG 0.10 -0.06 -0.02 -0.04 1.64 1.62 3dadA1 LEU 184 HD13 0.19 -0.01 -0.10 -0.04 0.93 0.97 3dadA1 LEU 184 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 3dadA1 GLY 185 H 0.01 0.62 -0.29 -0.55 8.43 8.22 3dadA1 GLY 185 HA2 -0.03 0.00 0.36 -0.51 4.01 3.83 3dadA1 GLY 185 HA3 -0.03 0.06 0.27 -0.51 4.01 3.80 3dadA1 GLN 186 H 0.00 0.48 -0.22 -0.55 8.47 8.18 3dadA1 GLN 186 HA -0.08 0.02 0.39 -0.75 4.36 3.94 3dadA1 GLN 186 HB2 0.01 -0.00 0.10 -0.04 2.15 2.22 3dadA1 GLN 186 HB3 0.10 0.13 0.16 -0.04 2.02 2.36 3dadA1 GLN 186 HG2 0.11 0.13 -0.02 -0.04 2.40 2.58 3dadA1 GLN 186 HG3 0.18 -0.03 -0.30 -0.04 2.39 2.19 3dadA1 GLN 186 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.86 3dadA1 GLN 186 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 3dadA1 LEU 187 H 0.00 0.54 -0.21 -0.55 8.37 8.16 3dadA1 LEU 187 HA 0.05 -0.01 0.43 -0.75 4.35 4.07 3dadA1 LEU 187 HB2 -0.15 0.10 0.07 -0.04 1.64 1.63 3dadA1 LEU 187 HB3 -0.04 0.20 0.09 -0.04 1.64 1.85 3dadA1 LEU 187 HG -0.17 -0.10 0.05 -0.04 1.64 1.38 3dadA1 LEU 187 HD13 -0.37 -0.01 -0.07 -0.04 0.93 0.43 3dadA1 LEU 187 HD23 -0.02 -0.03 -0.11 -0.04 0.89 0.69 3dadA1 MET 188 H -0.06 0.43 -0.39 -0.55 8.47 7.91 3dadA1 MET 188 HA -0.07 -0.04 0.36 -0.75 4.52 4.03 3dadA1 MET 188 HB2 -0.05 0.14 0.09 -0.04 2.15 2.29 3dadA1 MET 188 HB3 -0.06 -0.03 0.05 -0.04 2.03 1.96 3dadA1 MET 188 HG2 -0.01 -0.06 -0.06 -0.04 2.63 2.45 3dadA1 MET 188 HG3 -0.02 -0.04 -0.17 -0.04 2.56 2.29 3dadA1 MET 188 HE3 0.06 0.01 -0.05 -0.04 2.10 2.07 3dadA1 LEU 189 H -0.27 0.36 -0.68 -0.55 8.37 7.23 3dadA1 LEU 189 HA -0.20 0.09 0.57 -0.75 4.35 4.06 3dadA1 LEU 189 HB2 -0.81 0.19 0.08 -0.04 1.64 1.06 3dadA1 LEU 189 HB3 -0.45 -0.09 0.09 -0.04 1.64 1.16 3dadA1 LEU 189 HG -0.20 0.21 0.07 -0.04 1.64 1.68 3dadA1 LEU 189 HD13 -0.19 -0.02 0.02 -0.04 0.93 0.70 3dadA1 LEU 189 HD23 -0.12 -0.02 -0.02 -0.04 0.89 0.68 3dadA1 PHE 190 H -0.17 0.36 -0.19 -0.55 8.34 7.79 3dadA1 PHE 190 HA -0.01 0.18 0.88 -0.75 4.62 4.92 3dadA1 PHE 190 HB2 -0.06 0.01 0.17 -0.04 3.15 3.23 3dadA1 PHE 190 HB3 -0.03 -0.11 0.10 -0.04 3.06 2.97 3dadA1 PHE 190 HD2 -0.05 -0.01 0.08 -0.04 7.28 7.26 3dadA1 PHE 190 HE2 -0.01 0.03 -0.04 -0.04 7.38 7.33 3dadA1 PHE 190 HZ 0.00 0.07 0.05 -0.04 7.32 7.40 3dadA1 VAL 191 H 0.14 0.23 0.16 -0.55 8.24 8.22 3dadA1 VAL 191 HA 0.01 0.13 0.35 -0.75 4.13 3.87 3dadA1 VAL 191 HB 0.09 -0.03 0.15 -0.04 2.12 2.29 3dadA1 VAL 191 HG13 0.09 0.01 -0.14 -0.04 0.97 0.89 3dadA1 VAL 191 HG23 0.13 0.04 0.07 -0.04 0.95 1.16 3dadA1 ASP 192 H 0.08 0.10 -0.19 -0.55 8.40 7.84 3dadA1 ASP 192 HA 0.03 0.09 0.41 -0.75 4.63 4.40 3dadA1 ASP 192 HB2 0.00 0.01 0.01 -0.04 2.71 2.69 3dadA1 ASP 192 HB3 -0.00 0.01 -0.00 -0.04 2.70 2.66 3dadA1 GLY 193 H 0.09 0.21 -0.40 -0.55 8.43 7.78 3dadA1 GLY 193 HA2 -0.00 -0.02 0.42 -0.51 4.01 3.90 3dadA1 GLY 193 HA3 0.03 0.49 0.30 -0.51 4.01 4.31 3dadA1 MET 194 H -0.06 0.60 -0.01 -0.55 8.47 8.45 3dadA1 MET 194 HA -0.09 0.03 0.35 -0.75 4.52 4.06 3dadA1 MET 194 HB2 -0.37 0.16 0.06 -0.04 2.15 1.96 3dadA1 MET 194 HB3 -0.37 0.01 0.16 -0.04 2.03 1.79 3dadA1 MET 194 HG2 -2.19 0.04 -0.03 -0.04 2.63 0.41 3dadA1 MET 194 HG3 -0.57 -0.06 -0.23 -0.04 2.56 1.66 3dadA1 MET 194 HE3 -0.19 0.04 -0.04 -0.04 2.10 1.87 3dadA1 LEU 195 H -0.05 0.67 -0.01 -0.55 8.37 8.43 3dadA1 LEU 195 HA 0.04 0.00 0.31 -0.75 4.35 3.95 3dadA1 LEU 195 HB2 0.03 0.04 0.05 -0.04 1.64 1.72 3dadA1 LEU 195 HB3 0.05 -0.03 -0.00 -0.04 1.64 1.61 3dadA1 LEU 195 HG 0.04 0.25 0.11 -0.04 1.64 2.00 3dadA1 LEU 195 HD13 0.06 -0.03 -0.06 -0.04 0.93 0.85 3dadA1 LEU 195 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.94 3dadA1 GLY 196 H 0.02 0.35 -0.67 -0.55 8.43 7.57 3dadA1 GLY 196 HA2 0.04 -0.01 0.38 -0.51 4.01 3.91 3dadA1 GLY 196 HA3 0.02 0.06 0.30 -0.51 4.01 3.88 3dadA1 VAL 197 H 0.04 0.57 -0.05 -0.55 8.24 8.26 3dadA1 VAL 197 HA 0.07 -0.04 0.49 -0.75 4.13 3.88 3dadA1 VAL 197 HB 0.09 0.14 0.12 -0.04 2.12 2.44 3dadA1 VAL 197 HG13 -0.08 -0.02 -0.13 -0.04 0.97 0.70 3dadA1 VAL 197 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 3dadA1 VAL 198 H 0.13 0.68 -0.09 -0.55 8.24 8.41 3dadA1 VAL 198 HA 0.42 -0.01 0.28 -0.75 4.13 4.07 3dadA1 VAL 198 HB 0.11 0.12 0.08 -0.04 2.12 2.40 3dadA1 VAL 198 HG13 0.13 -0.02 -0.12 -0.04 0.97 0.91 3dadA1 VAL 198 HG23 0.12 0.03 -0.12 -0.04 0.95 0.94 3dadA1 ALA 199 H 0.10 0.34 -0.58 -0.55 8.40 7.72 3dadA1 ALA 199 HA 0.07 0.12 0.74 -0.75 4.34 4.52 3dadA1 ALA 199 HB3 0.06 -0.00 0.07 -0.04 1.41 1.49 3dadA1 HIS 200 H 0.14 0.34 -0.25 -0.55 8.41 8.10 3dadA1 HIS 200 HA -0.00 0.10 0.87 -0.75 4.63 4.85 3dadA1 HIS 200 HB2 -0.01 0.18 0.11 -0.04 3.26 3.50 3dadA1 HIS 200 HB3 -0.00 -0.02 0.26 -0.04 3.20 3.39 3dadA1 HIS 200 HD2 -0.04 0.08 -0.00 -0.04 6.97 6.97 3dadA1 HIS 200 HE1 -0.05 0.06 -0.20 -0.04 7.75 7.53 3dadA1 SER 201 H -0.07 0.37 -0.01 -0.55 8.46 8.19 3dadA1 SER 201 HA -0.00 0.12 0.34 -0.75 4.49 4.19 3dadA1 SER 201 HB2 -0.01 0.11 0.08 -0.04 3.95 4.09 3dadA1 SER 201 HB3 -0.07 -0.02 0.11 -0.04 3.93 3.91 3dadA1 ASP 202 H -0.27 0.14 -0.20 -0.55 8.40 7.52 3dadA1 ASP 202 HA 0.01 0.07 0.36 -0.75 4.63 4.32 3dadA1 ASP 202 HB2 -0.10 -0.01 -0.01 -0.04 2.71 2.55 3dadA1 ASP 202 HB3 0.04 0.03 0.01 -0.04 2.70 2.73 3dadA1 THR 203 H 0.32 0.46 -0.39 -0.55 8.28 8.13 3dadA1 THR 203 HA 0.25 0.03 0.40 -0.75 4.39 4.31 3dadA1 THR 203 HB 0.11 0.27 0.14 -0.04 4.32 4.81 3dadA1 THR 203 HG23 0.07 -0.01 -0.13 -0.04 1.22 1.11 3dadA1 ILE 204 H 0.00 0.35 -0.08 -0.55 8.25 7.98 3dadA1 ILE 204 HA -0.14 0.04 0.39 -0.75 4.18 3.72 3dadA1 ILE 204 HB -0.05 0.08 0.08 -0.04 1.89 1.97 3dadA1 ILE 204 HG12 -0.19 0.09 -0.00 -0.04 1.49 1.35 3dadA1 ILE 204 HG13 -0.34 0.04 -0.10 -0.04 1.21 0.77 3dadA1 ILE 204 HG23 -0.09 -0.01 -0.06 -0.04 0.93 0.74 3dadA1 ILE 204 HD13 -1.14 -0.01 -0.14 -0.04 0.88 -0.46 3dadA1 GLN 205 H 0.07 0.53 -0.17 -0.55 8.47 8.35 3dadA1 GLN 205 HA 0.10 0.02 0.37 -0.75 4.36 4.10 3dadA1 GLN 205 HB2 0.09 0.06 0.16 -0.04 2.15 2.41 3dadA1 GLN 205 HB3 0.10 -0.02 -0.02 -0.04 2.02 2.04 3dadA1 GLN 205 HG2 0.02 0.09 0.07 -0.04 2.40 2.54 3dadA1 GLN 205 HG3 0.02 -0.05 0.06 -0.04 2.39 2.38 3dadA1 GLN 205 HE21 -0.00 -0.02 -0.07 -0.04 6.97 6.84 3dadA1 GLN 205 HE22 0.04 0.02 -0.05 -0.04 7.69 7.66 3dadA1 TRP 206 H 0.29 0.63 -0.15 -0.55 7.97 8.18 3dadA1 TRP 206 HA 0.01 0.00 0.35 -0.75 4.62 4.23 3dadA1 TRP 206 HB2 0.03 0.09 0.14 -0.04 3.23 3.44 3dadA1 TRP 206 HB3 0.01 0.09 0.10 -0.04 3.23 3.38 3dadA1 TRP 206 HD1 0.00 -0.01 0.04 -0.04 7.22 7.21 3dadA1 TRP 206 HE1 0.01 0.09 -0.02 -0.04 10.20 10.23 3dadA1 TRP 206 HE3 0.00 0.03 -0.10 -0.04 7.59 7.47 3dadA1 TRP 206 HZ2 0.02 0.21 -0.34 -0.04 7.44 7.29 3dadA1 TRP 206 HZ3 0.01 -0.02 -0.18 -0.04 7.13 6.91 3dadA1 TRP 206 HH2 0.03 -0.03 -0.07 -0.04 7.19 7.08 3dadA1 LEU 207 H 0.10 0.54 -0.24 -0.55 8.37 8.22 3dadA1 LEU 207 HA -0.29 -0.02 0.35 -0.75 4.35 3.63 3dadA1 LEU 207 HB2 -0.05 0.14 0.11 -0.04 1.64 1.80 3dadA1 LEU 207 HB3 -0.10 -0.04 -0.05 -0.04 1.64 1.40 3dadA1 LEU 207 HG 0.01 0.27 0.03 -0.04 1.64 1.91 3dadA1 LEU 207 HD13 -0.12 -0.02 -0.12 -0.04 0.93 0.63 3dadA1 LEU 207 HD23 -0.15 -0.03 -0.04 -0.04 0.89 0.63 3dadA1 TYR 208 H 0.14 0.53 -0.21 -0.55 8.29 8.20 3dadA1 TYR 208 HA -0.00 0.00 0.38 -0.75 4.56 4.19 3dadA1 TYR 208 HB2 0.08 -0.00 0.05 -0.04 3.06 3.15 3dadA1 TYR 208 HB3 -0.03 0.15 0.11 -0.04 2.98 3.17 3dadA1 TYR 208 HD2 -0.03 0.07 -0.03 -0.04 7.15 7.11 3dadA1 TYR 208 HE2 -0.11 -0.01 -0.05 -0.04 6.85 6.64 3dadA1 THR 209 H 0.02 0.67 -0.11 -0.55 8.28 8.31 3dadA1 THR 209 HA -0.25 -0.03 0.36 -0.75 4.39 3.72 3dadA1 THR 209 HB 0.00 0.17 0.21 -0.04 4.32 4.66 3dadA1 THR 209 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.07 3dadA1 LEU 210 H -0.36 0.74 -0.13 -0.55 8.37 8.08 3dadA1 LEU 210 HA -0.27 -0.03 0.26 -0.75 4.35 3.55 3dadA1 LEU 210 HB2 -0.47 0.15 0.06 -0.04 1.64 1.34 3dadA1 LEU 210 HB3 -0.40 -0.11 0.00 -0.04 1.64 1.09 3dadA1 LEU 210 HG -1.27 0.15 0.01 -0.04 1.64 0.48 3dadA1 LEU 210 HD13 -1.67 -0.03 -0.12 -0.04 0.93 -0.93 3dadA1 LEU 210 HD23 -0.39 -0.02 -0.03 -0.04 0.89 0.41 3dadA1 CYS 211 H -0.25 0.51 -0.84 -0.55 8.50 7.38 3dadA1 CYS 211 HA -0.13 -0.00 0.55 -0.75 4.58 4.24 3dadA1 CYS 211 HB2 -0.24 0.24 0.09 -0.04 2.97 3.02 3dadA1 CYS 211 HB3 -0.07 -0.05 0.01 -0.04 2.97 2.82 3dadA1 ALA 212 H -0.21 0.68 -0.17 -0.55 8.40 8.16 3dadA1 ALA 212 HA -0.10 0.13 0.66 -0.75 4.34 4.27 3dadA1 ALA 212 HB3 -0.13 -0.01 0.10 -0.04 1.41 1.32 3dadA1 SER 213 H -0.14 0.34 -0.60 -0.55 8.46 7.51 3dadA1 SER 213 HA -0.09 0.05 0.48 -0.75 4.49 4.18 3dadA1 SER 213 HB2 -0.18 0.10 0.11 -0.04 3.95 3.94 3dadA1 SER 213 HB3 -0.20 0.08 0.06 -0.04 3.93 3.83 3dadA1 LEU 214 H -0.06 0.11 0.18 -0.55 8.37 8.05 3dadA1 LEU 214 HA -0.04 0.18 0.48 -0.75 4.35 4.22 3dadA1 LEU 214 HB2 0.12 -0.07 0.08 -0.04 1.64 1.72 3dadA1 LEU 214 HB3 0.04 -0.00 0.09 -0.04 1.64 1.72 3dadA1 LEU 214 HG 0.01 0.05 0.07 -0.04 1.64 1.74 3dadA1 LEU 214 HD13 0.05 -0.00 0.03 -0.04 0.93 0.97 3dadA1 LEU 214 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 3dadA1 SER 215 H -0.46 0.05 -0.14 -0.55 8.46 7.37 3dadA1 SER 215 HA -0.16 0.13 0.67 -0.75 4.49 4.38 3dadA1 SER 215 HB2 -1.29 0.04 0.12 -0.04 3.95 2.78 3dadA1 SER 215 HB3 -0.67 0.05 0.17 -0.04 3.93 3.44 3dadA1 ARG 216 H -0.07 0.24 0.19 -0.55 8.46 8.27 3dadA1 ARG 216 HA -0.06 0.19 0.40 -0.75 4.34 4.11 3dadA1 ARG 216 HB2 -0.03 0.13 0.11 -0.04 1.90 2.08 3dadA1 ARG 216 HB3 -0.02 -0.04 0.10 -0.04 1.80 1.80 3dadA1 ARG 216 HG2 -0.00 -0.04 -0.20 -0.04 1.67 1.38 3dadA1 ARG 216 HG3 -0.01 0.02 0.06 -0.04 1.67 1.70 3dadA1 ARG 216 HD2 -0.00 0.08 0.01 -0.04 3.22 3.27 3dadA1 ARG 216 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 3dadA1 LEU 217 H -0.06 0.08 -0.13 -0.55 8.37 7.71 3dadA1 LEU 217 HA -0.03 0.12 0.42 -0.75 4.35 4.10 3dadA1 LEU 217 HB2 -0.01 0.04 0.07 -0.04 1.64 1.70 3dadA1 LEU 217 HB3 -0.05 -0.07 0.04 -0.04 1.64 1.53 3dadA1 LEU 217 HG -0.03 0.02 -0.23 -0.04 1.64 1.37 3dadA1 LEU 217 HD13 -0.00 0.01 0.03 -0.04 0.93 0.92 3dadA1 LEU 217 HD23 0.03 0.01 -0.04 -0.04 0.89 0.84 3dadA1 VAL 218 H -0.14 0.04 -0.31 -0.55 8.24 7.27 3dadA1 VAL 218 HA -0.13 0.07 0.41 -0.75 4.13 3.72 3dadA1 VAL 218 HB -0.25 0.07 0.10 -0.04 2.12 2.01 3dadA1 VAL 218 HG13 -0.25 0.06 -0.14 -0.04 0.97 0.59 3dadA1 VAL 218 HG23 -0.14 -0.03 0.02 -0.04 0.95 0.75 3dadA1 VAL 219 H -0.13 0.37 -0.15 -0.55 8.24 7.78 3dadA1 VAL 219 HA -0.13 0.17 0.43 -0.75 4.13 3.84 3dadA1 VAL 219 HB -0.07 -0.06 0.13 -0.04 2.12 2.08 3dadA1 VAL 219 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.81 3dadA1 VAL 219 HG23 -0.11 0.05 0.01 -0.04 0.95 0.85 3dadA1 LYS 220 H -0.06 0.61 -0.12 -0.55 8.42 8.29 3dadA1 LYS 220 HA -0.03 0.01 0.40 -0.75 4.32 3.95 3dadA1 LYS 220 HB2 0.01 0.05 0.12 -0.04 1.87 2.01 3dadA1 LYS 220 HB3 -0.03 0.06 0.12 -0.04 1.79 1.89 3dadA1 LYS 220 HG2 -0.09 0.00 -0.15 -0.04 1.46 1.18 3dadA1 LYS 220 HG3 0.16 -0.04 0.00 -0.04 1.46 1.54 3dadA1 LYS 220 HD2 0.18 -0.05 -0.05 -0.04 1.69 1.73 3dadA1 LYS 220 HD3 0.05 -0.00 -0.04 -0.04 1.68 1.66 3dadA1 LYS 220 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 3dadA1 LYS 220 HE3 -0.00 0.04 -0.07 -0.04 2.99 2.92 3dadA1 THR 221 H -0.10 0.47 -0.25 -0.55 8.28 7.85 3dadA1 THR 221 HA -0.13 0.01 0.39 -0.75 4.39 3.91 3dadA1 THR 221 HB -0.11 0.04 0.11 -0.04 4.32 4.33 3dadA1 THR 221 HG23 -0.07 -0.02 -0.12 -0.04 1.22 0.97 3dadA1 ALA 222 H -0.15 0.61 -0.19 -0.55 8.40 8.13 3dadA1 ALA 222 HA -0.16 -0.02 0.39 -0.75 4.34 3.80 3dadA1 ALA 222 HB3 -0.19 0.06 0.05 -0.04 1.41 1.29 3dadA1 LEU 223 H -0.11 0.60 -0.16 -0.55 8.37 8.14 3dadA1 LEU 223 HA -0.07 0.00 0.34 -0.75 4.35 3.87 3dadA1 LEU 223 HB2 -0.12 0.13 0.14 -0.04 1.64 1.75 3dadA1 LEU 223 HB3 -0.03 -0.09 -0.08 -0.04 1.64 1.40 3dadA1 LEU 223 HG -0.03 0.20 0.09 -0.04 1.64 1.86 3dadA1 LEU 223 HD13 0.08 -0.03 -0.02 -0.04 0.93 0.92 3dadA1 LEU 223 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.86 3dadA1 LYS 224 H -0.23 0.49 -0.21 -0.55 8.42 7.92 3dadA1 LYS 224 HA -0.21 0.02 0.48 -0.75 4.32 3.85 3dadA1 LYS 224 HB2 -0.19 0.10 0.07 -0.04 1.87 1.80 3dadA1 LYS 224 HB3 -0.20 -0.04 0.04 -0.04 1.79 1.54 3dadA1 LYS 224 HG2 -0.84 -0.10 0.01 -0.04 1.46 0.49 3dadA1 LYS 224 HG3 -0.41 0.28 0.06 -0.04 1.46 1.34 3dadA1 LYS 224 HD2 -0.36 -0.02 -0.01 -0.04 1.69 1.26 3dadA1 LYS 224 HD3 -0.90 -0.05 -0.03 -0.04 1.68 0.66 3dadA1 LYS 224 HE2 -0.17 -0.01 -0.08 -0.04 2.99 2.69 3dadA1 LYS 224 HE3 -0.14 0.03 -0.04 -0.04 2.99 2.79 3dadA1 LEU 225 H -0.12 0.53 -0.20 -0.55 8.37 8.03 3dadA1 LEU 225 HA -0.05 0.04 0.44 -0.75 4.35 4.02 3dadA1 LEU 225 HB2 -0.09 0.19 0.20 -0.04 1.64 1.90 3dadA1 LEU 225 HB3 -0.07 -0.03 -0.06 -0.04 1.64 1.44 3dadA1 LEU 225 HG -0.03 -0.03 -0.08 -0.04 1.64 1.46 3dadA1 LEU 225 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 3dadA1 LEU 225 HD23 -0.05 0.03 -0.06 -0.04 0.89 0.77 3dadA1 LEU 226 H -0.11 0.65 -0.11 -0.55 8.37 8.25 3dadA1 LEU 226 HA -0.10 0.01 0.39 -0.75 4.35 3.91 3dadA1 LEU 226 HB2 -0.17 0.13 0.10 -0.04 1.64 1.65 3dadA1 LEU 226 HB3 -0.50 -0.06 -0.04 -0.04 1.64 1.00 3dadA1 LEU 226 HG -0.15 0.05 -0.05 -0.04 1.64 1.45 3dadA1 LEU 226 HD13 -0.04 -0.02 -0.28 -0.04 0.93 0.55 3dadA1 LEU 226 HD23 -0.36 -0.01 -0.02 -0.04 0.89 0.46 3dadA1 LEU 227 H -0.08 0.47 -0.32 -0.55 8.37 7.90 3dadA1 LEU 227 HA -0.02 -0.00 0.36 -0.75 4.35 3.94 3dadA1 LEU 227 HB2 -0.06 0.32 0.22 -0.04 1.64 2.08 3dadA1 LEU 227 HB3 -0.03 0.07 0.06 -0.04 1.64 1.70 3dadA1 LEU 227 HG 0.03 -0.02 -0.06 -0.04 1.64 1.55 3dadA1 LEU 227 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.83 3dadA1 LEU 227 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.86 3dadA1 VAL 228 H -0.02 0.53 -0.21 -0.55 8.24 8.00 3dadA1 VAL 228 HA 0.02 0.01 0.41 -0.75 4.13 3.81 3dadA1 VAL 228 HB 0.01 0.12 0.13 -0.04 2.12 2.33 3dadA1 VAL 228 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.83 3dadA1 VAL 228 HG23 -0.03 0.08 0.03 -0.04 0.95 1.00 3dadA1 PHE 229 H 0.13 0.43 -0.35 -0.55 8.34 8.00 3dadA1 PHE 229 HA -0.01 -0.01 0.34 -0.75 4.62 4.18 3dadA1 PHE 229 HB2 -0.06 0.04 0.08 -0.04 3.15 3.18 3dadA1 PHE 229 HB3 -0.11 0.18 0.20 -0.04 3.06 3.29 3dadA1 PHE 229 HD2 -0.03 0.00 -0.08 -0.04 7.28 7.13 3dadA1 PHE 229 HE2 0.08 -0.01 -0.15 -0.04 7.38 7.26 3dadA1 PHE 229 HZ 0.08 0.03 -0.07 -0.04 7.32 7.31 3dadA1 VAL 230 H 0.06 0.67 -0.05 -0.55 8.24 8.36 3dadA1 VAL 230 HA -0.15 -0.03 0.29 -0.75 4.13 3.49 3dadA1 VAL 230 HB 0.02 0.06 0.04 -0.04 2.12 2.21 3dadA1 VAL 230 HG13 0.07 -0.03 -0.26 -0.04 0.97 0.71 3dadA1 VAL 230 HG23 0.09 0.03 -0.02 -0.04 0.95 1.01 3dadA1 GLU 231 H 0.01 0.49 -0.29 -0.55 8.60 8.26 3dadA1 GLU 231 HA -0.00 0.02 0.40 -0.75 4.29 3.95 3dadA1 GLU 231 HB2 0.03 0.10 0.11 -0.04 2.09 2.29 3dadA1 GLU 231 HB3 0.02 -0.07 -0.00 -0.04 1.99 1.89 3dadA1 GLU 231 HG2 0.02 -0.07 -0.01 -0.04 2.34 2.24 3dadA1 GLU 231 HG3 0.02 0.03 0.02 -0.04 2.34 2.38 3dadA1 TYR 232 H 0.07 0.46 -0.32 -0.55 8.29 7.95 3dadA1 TYR 232 HA -0.04 -0.02 0.37 -0.75 4.56 4.12 3dadA1 TYR 232 HB2 -0.05 0.07 0.12 -0.04 3.06 3.15 3dadA1 TYR 232 HB3 -0.15 0.15 0.13 -0.04 2.98 3.07 3dadA1 TYR 232 HD2 -0.07 0.03 -0.06 -0.04 7.15 7.00 3dadA1 TYR 232 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.71 3dadA1 SER 233 H -0.06 0.39 -0.28 -0.55 8.46 7.96 3dadA1 SER 233 HA -0.17 0.11 0.55 -0.75 4.49 4.23 3dadA1 SER 233 HB2 -0.35 0.18 -0.03 -0.04 3.95 3.71 3dadA1 SER 233 HB3 -0.03 -0.00 -0.12 -0.04 3.93 3.74 3dadA1 GLU 234 H -0.07 0.19 0.17 -0.55 8.60 8.34 3dadA1 GLU 234 HA -0.02 0.16 0.46 -0.75 4.29 4.13 3dadA1 GLU 234 HB2 -0.00 0.13 0.19 -0.04 2.09 2.37 3dadA1 GLU 234 HB3 -0.03 0.03 0.18 -0.04 1.99 2.13 3dadA1 GLU 234 HG2 -0.03 -0.13 0.10 -0.04 2.34 2.24 3dadA1 GLU 234 HG3 -0.01 0.02 -0.16 -0.04 2.34 2.16 3dadA1 ASN 235 H -0.04 0.05 -0.30 -0.55 8.53 7.70 3dadA1 ASN 235 HA 0.01 0.10 0.43 -0.75 4.76 4.55 3dadA1 ASN 235 HB2 -0.00 0.01 -0.03 -0.04 2.88 2.82 3dadA1 ASN 235 HB3 0.02 0.02 0.06 -0.04 2.79 2.85 3dadA1 ASN 235 HD21 0.01 0.01 0.01 -0.04 7.03 7.01 3dadA1 ASN 235 HD22 0.02 0.01 0.04 -0.04 7.74 7.77 3dadA1 ASN 236 H -0.08 0.62 -0.41 -0.55 8.53 8.12 3dadA1 ASN 236 HA -0.05 0.07 0.61 -0.75 4.76 4.64 3dadA1 ASN 236 HB2 -0.35 0.34 0.16 -0.04 2.88 2.98 3dadA1 ASN 236 HB3 -1.16 -0.10 -0.12 -0.04 2.79 1.36 3dadA1 ASN 236 HD21 -0.34 -0.11 -0.04 -0.04 7.03 6.50 3dadA1 ASN 236 HD22 -1.28 0.39 0.05 -0.04 7.74 6.86 3dadA1 ALA 237 H 0.03 0.42 -0.10 -0.55 8.40 8.20 3dadA1 ALA 237 HA 0.26 -0.01 0.45 -0.75 4.34 4.29 3dadA1 ALA 237 HB3 0.11 0.07 0.16 -0.04 1.41 1.70 3dadA1 PRO 238 HA 0.10 0.01 0.44 -0.51 4.44 4.48 3dadA1 PRO 238 HB2 0.06 0.01 0.03 -0.04 2.28 2.34 3dadA1 PRO 238 HB3 0.06 -0.01 0.09 -0.04 2.02 2.12 3dadA1 PRO 238 HG2 0.07 0.20 -0.01 -0.04 2.03 2.24 3dadA1 PRO 238 HG3 0.05 0.02 0.05 -0.04 2.03 2.11 3dadA1 PRO 238 HD2 0.06 0.08 -0.26 -0.04 3.68 3.52 3dadA1 PRO 238 HD3 0.07 0.17 0.08 -0.04 3.65 3.93 3dadA1 LEU 239 H 0.18 0.29 -0.78 -0.55 8.37 7.52 3dadA1 LEU 239 HA 0.14 0.05 0.59 -0.75 4.35 4.37 3dadA1 LEU 239 HB2 0.39 0.20 0.14 -0.04 1.64 2.34 3dadA1 LEU 239 HB3 0.31 -0.04 0.03 -0.04 1.64 1.90 3dadA1 LEU 239 HG 0.13 0.23 0.09 -0.04 1.64 2.05 3dadA1 LEU 239 HD13 0.21 0.01 0.02 -0.04 0.93 1.13 3dadA1 LEU 239 HD23 0.10 -0.03 -0.03 -0.04 0.89 0.89 3dadA1 PHE 240 H 0.43 0.53 0.02 -0.55 8.34 8.77 3dadA1 PHE 240 HA 0.07 0.01 0.43 -0.75 4.62 4.37 3dadA1 PHE 240 HB2 0.36 0.05 0.10 -0.04 3.15 3.62 3dadA1 PHE 240 HB3 0.21 0.16 0.27 -0.04 3.06 3.66 3dadA1 PHE 240 HD2 0.10 0.01 0.02 -0.04 7.28 7.37 3dadA1 PHE 240 HE2 0.15 0.01 -0.09 -0.04 7.38 7.41 3dadA1 PHE 240 HZ 0.20 -0.02 -0.08 -0.04 7.32 7.37 3dadA1 ILE 241 H 0.12 0.65 0.01 -0.55 8.25 8.48 3dadA1 ILE 241 HA -0.29 -0.02 0.31 -0.75 4.18 3.42 3dadA1 ILE 241 HB 0.08 0.06 0.10 -0.04 1.89 2.08 3dadA1 ILE 241 HG12 0.40 -0.05 -0.01 -0.04 1.49 1.79 3dadA1 ILE 241 HG13 0.16 0.10 0.04 -0.04 1.21 1.47 3dadA1 ILE 241 HG23 0.11 -0.01 -0.15 -0.04 0.93 0.84 3dadA1 ILE 241 HD13 0.09 0.00 -0.11 -0.04 0.88 0.82 3dadA1 ARG 242 H 0.02 0.47 -0.34 -0.55 8.46 8.06 3dadA1 ARG 242 HA -0.04 -0.00 0.39 -0.75 4.34 3.94 3dadA1 ARG 242 HB2 0.02 0.09 0.15 -0.04 1.90 2.12 3dadA1 ARG 242 HB3 0.03 0.11 0.13 -0.04 1.80 2.03 3dadA1 ARG 242 HG2 -0.01 -0.04 -0.17 -0.04 1.67 1.41 3dadA1 ARG 242 HG3 -0.00 -0.04 0.04 -0.04 1.67 1.62 3dadA1 ARG 242 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 3dadA1 ARG 242 HD3 0.03 0.03 0.02 -0.04 3.22 3.25 3dadA1 ALA 243 H -0.03 0.51 -0.31 -0.55 8.40 8.02 3dadA1 ALA 243 HA -0.04 -0.02 0.40 -0.75 4.34 3.92 3dadA1 ALA 243 HB3 0.02 0.04 0.01 -0.04 1.41 1.44 3dadA1 VAL 244 H -0.46 0.67 -0.07 -0.55 8.24 7.82 3dadA1 VAL 244 HA -0.87 -0.00 0.43 -0.75 4.13 2.93 3dadA1 VAL 244 HB -1.16 0.17 0.14 -0.04 2.12 1.23 3dadA1 VAL 244 HG13 -1.96 -0.02 -0.08 -0.04 0.97 -1.12 3dadA1 VAL 244 HG23 -1.82 0.05 -0.02 -0.04 0.95 -0.88 3dadA1 ASN 245 H -0.30 0.68 -0.06 -0.55 8.53 8.30 3dadA1 ASN 245 HA -0.18 -0.01 0.45 -0.75 4.76 4.28 3dadA1 ASN 245 HB2 -0.07 0.10 0.08 -0.04 2.88 2.95 3dadA1 ASN 245 HB3 -0.05 -0.03 0.06 -0.04 2.79 2.72 3dadA1 ASN 245 HD21 0.04 -0.06 -0.10 -0.04 7.03 6.87 3dadA1 ASN 245 HD22 -0.02 -0.02 -0.09 -0.04 7.74 7.57 3dadA1 SER 246 H -0.12 0.51 -0.32 -0.55 8.46 7.98 3dadA1 SER 246 HA -0.03 0.04 0.50 -0.75 4.49 4.25 3dadA1 SER 246 HB2 -0.03 0.07 0.11 -0.04 3.95 4.05 3dadA1 SER 246 HB3 -0.03 0.09 0.14 -0.04 3.93 4.09 3dadA1 VAL 247 H -0.07 0.49 -0.13 -0.55 8.24 7.98 3dadA1 VAL 247 HA 0.04 0.04 0.49 -0.75 4.13 3.94 3dadA1 VAL 247 HB 0.14 0.09 0.17 -0.04 2.12 2.49 3dadA1 VAL 247 HG13 0.12 -0.02 -0.13 -0.04 0.97 0.90 3dadA1 VAL 247 HG23 0.13 0.03 0.04 -0.04 0.95 1.11 3dadA1 ALA 248 H -0.06 0.45 -0.17 -0.55 8.40 8.07 3dadA1 ALA 248 HA 0.02 -0.05 0.28 -0.75 4.34 3.84 3dadA1 ALA 248 HB3 -0.04 0.07 0.03 -0.04 1.41 1.43 3dadA1 SER 249 H -0.02 0.42 -0.34 -0.55 8.46 7.97 3dadA1 SER 249 HA -0.00 0.03 0.39 -0.75 4.49 4.15 3dadA1 SER 249 HB2 -0.01 0.00 0.14 -0.04 3.95 4.04 3dadA1 SER 249 HB3 -0.01 0.15 0.21 -0.04 3.93 4.24 3dadA1 THR 250 H 0.00 0.45 -0.14 -0.55 8.28 8.05 3dadA1 THR 250 HA 0.01 0.03 0.45 -0.75 4.39 4.12 3dadA1 THR 250 HB 0.02 0.04 0.18 -0.04 4.32 4.52 3dadA1 THR 250 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.07 3dadA1 THR 251 H 0.02 0.54 -0.11 -0.55 8.28 8.19 3dadA1 THR 251 HA 0.01 0.15 0.74 -0.75 4.39 4.54 3dadA1 THR 251 HB 0.01 -0.04 0.10 -0.04 4.32 4.35 3dadA1 THR 251 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 3dadA1 GLY 252 H 0.01 0.42 -0.26 -0.55 8.43 8.06 3dadA1 GLY 252 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 3dadA1 GLY 252 HA3 0.01 0.00 0.45 -0.51 4.01 3.96 3dadA1 ALA 253 H 0.02 -0.04 -0.43 -0.55 8.40 7.40 3dadA1 ALA 253 HA 0.02 0.14 0.58 -0.75 4.34 4.33 3dadA1 ALA 253 HB3 0.03 -0.02 -0.01 -0.04 1.41 1.36 3dadA1 PRO 254 HA 0.04 0.17 0.58 -0.51 4.44 4.72 3dadA1 PRO 254 HB2 0.08 0.09 -0.03 -0.04 2.28 2.39 3dadA1 PRO 254 HB3 0.05 0.04 0.07 -0.04 2.02 2.14 3dadA1 PRO 254 HG2 0.07 -0.10 0.08 -0.04 2.03 2.04 3dadA1 PRO 254 HG3 0.05 0.06 0.05 -0.04 2.03 2.16 3dadA1 PRO 254 HD2 0.04 0.03 0.20 -0.04 3.68 3.91 3dadA1 PRO 254 HD3 0.03 0.19 0.15 -0.04 3.65 3.98 3dadA1 PRO 255 HA -0.18 -0.01 0.38 -0.51 4.44 4.13 3dadA1 PRO 255 HB2 -0.08 0.01 -0.07 -0.04 2.28 2.10 3dadA1 PRO 255 HB3 -0.14 0.03 0.04 -0.04 2.02 1.91 3dadA1 PRO 255 HG2 0.20 0.02 0.08 -0.04 2.03 2.29 3dadA1 PRO 255 HG3 0.08 0.05 0.07 -0.04 2.03 2.19 3dadA1 PRO 255 HD2 0.06 0.09 0.22 -0.04 3.68 4.01 3dadA1 PRO 255 HD3 0.02 0.20 0.19 -0.04 3.65 4.01 3dadA1 TRP 256 H -0.43 0.12 0.14 -0.55 7.97 7.26 3dadA1 TRP 256 HA 0.08 -0.03 0.32 -0.75 4.62 4.23 3dadA1 TRP 256 HB2 -0.00 0.35 0.16 -0.04 3.23 3.70 3dadA1 TRP 256 HB3 0.01 -0.09 0.12 -0.04 3.23 3.22 3dadA1 TRP 256 HD1 -0.07 0.17 -0.33 -0.04 7.22 6.95 3dadA1 TRP 256 HE1 -0.14 0.03 -0.09 -0.04 10.20 9.95 3dadA1 TRP 256 HE3 -0.02 -0.06 -0.00 -0.04 7.59 7.47 3dadA1 TRP 256 HZ2 -0.31 -0.01 -0.03 -0.04 7.44 7.05 3dadA1 TRP 256 HZ3 -0.05 0.03 -0.07 -0.04 7.13 6.99 3dadA1 TRP 256 HH2 -0.67 0.02 -0.08 -0.04 7.19 6.42 3dadA1 ALA 257 H 0.17 0.51 -0.25 -0.55 8.40 8.29 3dadA1 ALA 257 HA 0.13 0.08 0.35 -0.75 4.34 4.15 3dadA1 ALA 257 HB3 0.07 0.04 0.05 -0.04 1.41 1.53 3dadA1 ASN 258 H 0.12 0.08 -0.22 -0.55 8.53 7.98 3dadA1 ASN 258 HA -0.05 0.12 0.35 -0.75 4.76 4.43 3dadA1 ASN 258 HB2 -0.58 -0.05 -0.04 -0.04 2.88 2.17 3dadA1 ASN 258 HB3 -0.28 0.06 -0.17 -0.04 2.79 2.36 3dadA1 ASN 258 HD21 -0.50 -0.01 -0.05 -0.04 7.03 6.43 3dadA1 ASN 258 HD22 -1.40 0.21 -0.15 -0.04 7.74 6.36 3dadA1 LEU 259 H 0.28 0.16 -0.38 -0.55 8.37 7.89 3dadA1 LEU 259 HA 0.14 0.13 0.58 -0.75 4.35 4.45 3dadA1 LEU 259 HB2 0.39 0.10 0.08 -0.04 1.64 2.17 3dadA1 LEU 259 HB3 0.23 0.00 -0.02 -0.04 1.64 1.81 3dadA1 LEU 259 HG 0.53 -0.08 -0.02 -0.04 1.64 2.03 3dadA1 LEU 259 HD13 0.64 0.02 -0.04 -0.04 0.93 1.50 3dadA1 LEU 259 HD23 0.25 0.01 -0.11 -0.04 0.89 0.99 3dadA1 VAL 260 H 0.17 0.52 -0.01 -0.55 8.24 8.36 3dadA1 VAL 260 HA 0.05 0.01 0.39 -0.75 4.13 3.83 3dadA1 VAL 260 HB 0.09 0.07 0.10 -0.04 2.12 2.34 3dadA1 VAL 260 HG13 0.04 0.02 -0.12 -0.04 0.97 0.87 3dadA1 VAL 260 HG23 0.10 0.02 -0.01 -0.04 0.95 1.02 3dadA1 SER 261 H 0.06 0.60 -0.23 -0.55 8.46 8.35 3dadA1 SER 261 HA 0.03 0.02 0.33 -0.75 4.49 4.12 3dadA1 SER 261 HB2 0.01 0.09 0.09 -0.04 3.95 4.10 3dadA1 SER 261 HB3 0.00 0.12 0.06 -0.04 3.93 4.07 3dadA1 ILE 262 H 0.03 0.32 -0.43 -0.55 8.25 7.62 3dadA1 ILE 262 HA 0.01 -0.00 0.43 -0.75 4.18 3.86 3dadA1 ILE 262 HB 0.04 0.15 0.13 -0.04 1.89 2.16 3dadA1 ILE 262 HG12 -0.01 -0.07 0.07 -0.04 1.49 1.44 3dadA1 ILE 262 HG13 0.00 0.18 0.14 -0.04 1.21 1.49 3dadA1 ILE 262 HG23 0.02 -0.04 -0.16 -0.04 0.93 0.71 3dadA1 ILE 262 HD13 0.02 -0.01 0.07 -0.04 0.88 0.92 3dadA1 LEU 263 H 0.03 0.41 -0.29 -0.55 8.37 7.98 3dadA1 LEU 263 HA -0.00 -0.03 0.42 -0.75 4.35 3.98 3dadA1 LEU 263 HB2 0.02 0.16 0.09 -0.04 1.64 1.87 3dadA1 LEU 263 HB3 0.00 -0.06 0.06 -0.04 1.64 1.59 3dadA1 LEU 263 HG 0.01 0.27 0.02 -0.04 1.64 1.91 3dadA1 LEU 263 HD13 -0.07 -0.03 -0.09 -0.04 0.93 0.71 3dadA1 LEU 263 HD23 -0.06 -0.04 -0.03 -0.04 0.89 0.72 3dadA1 GLU 264 H 0.03 0.37 -0.58 -0.55 8.60 7.87 3dadA1 GLU 264 HA 0.06 0.09 0.50 -0.75 4.29 4.18 3dadA1 GLU 264 HB2 0.02 0.20 0.08 -0.04 2.09 2.35 3dadA1 GLU 264 HB3 0.02 -0.07 0.03 -0.04 1.99 1.93 3dadA1 GLU 264 HG2 0.02 -0.05 -0.02 -0.04 2.34 2.26 3dadA1 GLU 264 HG3 0.03 0.07 -0.09 -0.04 2.34 2.31 3dadA1 GLU 265 H 0.04 0.35 -0.51 -0.55 8.60 7.93 3dadA1 GLU 265 HA 0.02 0.02 0.27 -0.75 4.29 3.84 3dadA1 GLU 265 HB2 0.04 0.09 -0.10 -0.04 2.09 2.09 3dadA1 GLU 265 HB3 0.03 0.10 -0.16 -0.04 1.99 1.92 3dadA1 GLU 265 HG2 0.04 0.03 -0.07 -0.04 2.34 2.30 3dadA1 GLU 265 HG3 0.13 0.20 -0.33 -0.04 2.34 2.30 3dadA1 LYS 266 H 0.01 0.17 -0.10 -0.55 8.42 7.95 3dadA1 LYS 266 HA 0.01 0.15 0.36 -0.75 4.32 4.09 3dadA1 LYS 266 HB2 0.00 -0.02 0.04 -0.04 1.87 1.84 3dadA1 LYS 266 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 3dadA1 LYS 266 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 3dadA1 LYS 266 HG3 0.01 0.08 -0.04 -0.04 1.46 1.47 3dadA1 LYS 266 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 3dadA1 LYS 266 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.59 3dadA1 LYS 266 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 3dadA1 LYS 266 HE3 0.01 0.09 0.05 -0.04 2.99 3.10 3dadA1 ASN 267 H 0.00 0.08 -0.23 -0.55 8.53 7.84 3dadA1 ASN 267 HA 0.00 0.18 0.73 -0.75 4.76 4.91 3dadA1 ASN 267 HB2 -0.00 -0.02 0.02 -0.04 2.88 2.83 3dadA1 ASN 267 HB3 -0.00 0.02 0.04 -0.04 2.79 2.80 3dadA1 ASN 267 HD21 0.00 -0.05 0.07 -0.04 7.03 7.02 3dadA1 ASN 267 HD22 0.00 0.05 0.24 -0.04 7.74 7.99 3dadA1 GLY 268 H 0.01 0.38 -0.55 -0.55 8.43 7.73 3dadA1 GLY 268 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 3dadA1 GLY 268 HA3 0.01 0.15 0.73 -0.51 4.01 4.39 3dadA1 ALA 269 H 0.01 0.08 0.13 -0.55 8.40 8.07 3dadA1 ALA 269 HA 0.03 0.02 0.37 -0.75 4.34 4.01 3dadA1 ALA 269 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 3dadA1 ASP 270 H 0.01 0.10 0.07 -0.55 8.40 8.04 3dadA1 ASP 270 HA -0.01 0.11 0.59 -0.75 4.63 4.57 3dadA1 ASP 270 HB2 0.00 0.27 -0.28 -0.04 2.71 2.67 3dadA1 ASP 270 HB3 -0.00 0.01 0.14 -0.04 2.70 2.80 3dadA1 PRO 271 HA -0.07 0.09 0.44 -0.51 4.44 4.39 3dadA1 PRO 271 HB2 -0.06 0.00 0.04 -0.04 2.28 2.22 3dadA1 PRO 271 HB3 -0.04 0.05 0.18 -0.04 2.02 2.17 3dadA1 PRO 271 HG2 -0.04 -0.03 0.09 -0.04 2.03 2.01 3dadA1 PRO 271 HG3 -0.02 0.12 0.08 -0.04 2.03 2.17 3dadA1 PRO 271 HD2 -0.01 0.22 0.02 -0.04 3.68 3.87 3dadA1 PRO 271 HD3 -0.01 0.14 0.10 -0.04 3.65 3.84 3dadA1 GLU 272 H -0.07 0.16 -0.24 -0.55 8.60 7.91 3dadA1 GLU 272 HA -0.25 0.04 0.35 -0.75 4.29 3.68 3dadA1 GLU 272 HB2 -0.07 0.01 0.09 -0.04 2.09 2.08 3dadA1 GLU 272 HB3 -0.04 0.03 0.03 -0.04 1.99 1.97 3dadA1 GLU 272 HG2 -0.25 0.01 -0.12 -0.04 2.34 1.94 3dadA1 GLU 272 HG3 -0.19 -0.00 0.04 -0.04 2.34 2.14 3dadA1 LEU 273 H -0.04 0.32 -0.14 -0.55 8.37 7.96 3dadA1 LEU 273 HA 0.16 0.07 0.54 -0.75 4.35 4.36 3dadA1 LEU 273 HB2 0.01 0.10 0.14 -0.04 1.64 1.85 3dadA1 LEU 273 HB3 0.03 0.07 -0.06 -0.04 1.64 1.64 3dadA1 LEU 273 HG 0.09 0.01 -0.00 -0.04 1.64 1.70 3dadA1 LEU 273 HD13 0.09 -0.02 -0.05 -0.04 0.93 0.92 3dadA1 LEU 273 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 3dadA1 LEU 274 H -0.07 0.29 -0.18 -0.55 8.37 7.86 3dadA1 LEU 274 HA -0.04 0.10 0.47 -0.75 4.35 4.12 3dadA1 LEU 274 HB2 -0.13 0.02 0.13 -0.04 1.64 1.61 3dadA1 LEU 274 HB3 -0.17 0.00 0.03 -0.04 1.64 1.45 3dadA1 LEU 274 HG -0.06 0.05 -0.09 -0.04 1.64 1.50 3dadA1 LEU 274 HD13 -0.21 -0.00 -0.03 -0.04 0.93 0.64 3dadA1 LEU 274 HD23 -0.04 0.02 -0.07 -0.04 0.89 0.76 3dadA1 VAL 275 H -0.16 0.54 -0.13 -0.55 8.24 7.94 3dadA1 VAL 275 HA -0.09 0.03 0.37 -0.75 4.13 3.69 3dadA1 VAL 275 HB -0.36 0.15 0.14 -0.04 2.12 2.01 3dadA1 VAL 275 HG13 -0.12 0.01 -0.16 -0.04 0.97 0.65 3dadA1 VAL 275 HG23 -0.13 0.04 -0.10 -0.04 0.95 0.72 3dadA1 TYR 276 H -0.26 0.40 -0.13 -0.55 8.29 7.75 3dadA1 TYR 276 HA -0.00 0.03 0.32 -0.75 4.56 4.16 3dadA1 TYR 276 HB2 -0.01 0.08 0.16 -0.04 3.06 3.25 3dadA1 TYR 276 HB3 -0.00 -0.01 -0.06 -0.04 2.98 2.87 3dadA1 TYR 276 HD2 -0.01 -0.04 -0.01 -0.04 7.15 7.05 3dadA1 TYR 276 HE2 -0.01 -0.04 -0.05 -0.04 6.85 6.71 3dadA1 THR 277 H 0.10 0.55 -0.22 -0.55 8.28 8.16 3dadA1 THR 277 HA 0.12 0.01 0.35 -0.75 4.39 4.12 3dadA1 THR 277 HB 0.02 0.03 0.15 -0.04 4.32 4.48 3dadA1 THR 277 HG23 0.08 0.01 -0.10 -0.04 1.22 1.16 3dadA1 VAL 278 H -0.01 0.77 -0.05 -0.55 8.24 8.40 3dadA1 VAL 278 HA -0.04 0.01 0.49 -0.75 4.13 3.85 3dadA1 VAL 278 HB -0.04 0.05 0.08 -0.04 2.12 2.18 3dadA1 VAL 278 HG13 -0.05 -0.03 -0.16 -0.04 0.97 0.69 3dadA1 VAL 278 HG23 -0.11 0.05 0.03 -0.04 0.95 0.87 3dadA1 THR 279 H 0.04 0.74 -0.15 -0.55 8.28 8.36 3dadA1 THR 279 HA 0.05 -0.01 0.41 -0.75 4.39 4.08 3dadA1 THR 279 HB 0.10 0.11 0.11 -0.04 4.32 4.60 3dadA1 THR 279 HG23 0.06 -0.03 -0.06 -0.04 1.22 1.15 3dadA1 LEU 280 H 0.10 0.57 -0.21 -0.55 8.37 8.28 3dadA1 LEU 280 HA 0.09 0.01 0.40 -0.75 4.35 4.10 3dadA1 LEU 280 HB2 0.08 0.03 0.06 -0.04 1.64 1.77 3dadA1 LEU 280 HB3 0.15 0.13 0.15 -0.04 1.64 2.03 3dadA1 LEU 280 HG 0.35 -0.03 -0.25 -0.04 1.64 1.66 3dadA1 LEU 280 HD13 -0.15 -0.02 -0.13 -0.04 0.93 0.59 3dadA1 LEU 280 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.85 3dadA1 ILE 281 H 0.10 0.49 -0.15 -0.55 8.25 8.15 3dadA1 ILE 281 HA 0.10 0.01 0.44 -0.75 4.18 3.98 3dadA1 ILE 281 HB -0.01 0.08 0.16 -0.04 1.89 2.08 3dadA1 ILE 281 HG12 0.00 -0.07 -0.00 -0.04 1.49 1.38 3dadA1 ILE 281 HG13 0.12 0.21 0.08 -0.04 1.21 1.58 3dadA1 ILE 281 HG23 -0.12 -0.02 -0.14 -0.04 0.93 0.61 3dadA1 ILE 281 HD13 -0.07 -0.03 -0.08 -0.04 0.88 0.66 3dadA1 ASN 282 H 0.08 0.67 -0.08 -0.55 8.53 8.65 3dadA1 ASN 282 HA 0.08 0.00 0.37 -0.75 4.76 4.46 3dadA1 ASN 282 HB2 0.07 0.08 0.18 -0.04 2.88 3.17 3dadA1 ASN 282 HB3 0.07 -0.03 -0.04 -0.04 2.79 2.74 3dadA1 ASN 282 HD21 0.10 0.21 0.04 -0.04 7.03 7.34 3dadA1 ASN 282 HD22 0.06 -0.07 -0.03 -0.04 7.74 7.67 3dadA1 LYS 283 H 0.07 0.68 -0.08 -0.55 8.42 8.54 3dadA1 LYS 283 HA 0.05 0.00 0.34 -0.75 4.32 3.96 3dadA1 LYS 283 HB2 0.07 0.07 0.08 -0.04 1.87 2.06 3dadA1 LYS 283 HB3 0.05 -0.02 -0.05 -0.04 1.79 1.73 3dadA1 LYS 283 HG2 0.05 0.16 0.11 -0.04 1.46 1.75 3dadA1 LYS 283 HG3 0.05 -0.04 -0.02 -0.04 1.46 1.40 3dadA1 LYS 283 HD2 0.03 0.01 -0.01 -0.04 1.69 1.69 3dadA1 LYS 283 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.61 3dadA1 LYS 283 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3dadA1 LYS 283 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 3dadA1 THR 284 H 0.12 0.44 -0.41 -0.55 8.28 7.88 3dadA1 THR 284 HA 0.16 -0.00 0.48 -0.75 4.39 4.28 3dadA1 THR 284 HB 0.13 0.14 0.19 -0.04 4.32 4.73 3dadA1 THR 284 HG23 0.24 -0.05 -0.07 -0.04 1.22 1.29 3dadA1 LEU 285 H 0.01 0.58 -0.05 -0.55 8.37 8.37 3dadA1 LEU 285 HA -0.02 -0.04 0.42 -0.75 4.35 3.95 3dadA1 LEU 285 HB2 -0.02 0.12 0.16 -0.04 1.64 1.86 3dadA1 LEU 285 HB3 -0.09 -0.06 0.06 -0.04 1.64 1.51 3dadA1 LEU 285 HG -0.20 0.20 0.09 -0.04 1.64 1.69 3dadA1 LEU 285 HD13 -0.37 -0.04 -0.06 -0.04 0.93 0.42 3dadA1 LEU 285 HD23 -0.58 -0.04 0.04 -0.04 0.89 0.27 3dadA1 ALA 286 H 0.06 0.44 -0.28 -0.55 8.40 8.07 3dadA1 ALA 286 HA 0.06 0.03 0.41 -0.75 4.34 4.09 3dadA1 ALA 286 HB3 0.04 0.00 0.05 -0.04 1.41 1.46 3dadA1 ALA 287 H 0.05 0.34 -0.27 -0.55 8.40 7.98 3dadA1 ALA 287 HA 0.02 0.06 0.53 -0.75 4.34 4.20 3dadA1 ALA 287 HB3 0.04 0.00 0.19 -0.04 1.41 1.60 3dadA1 LEU 288 H 0.07 0.26 -0.36 -0.55 8.37 7.79 3dadA1 LEU 288 HA 0.05 0.01 0.45 -0.75 4.35 4.10 3dadA1 LEU 288 HB2 0.12 0.12 0.06 -0.04 1.64 1.89 3dadA1 LEU 288 HB3 0.07 -0.16 -0.02 -0.04 1.64 1.49 3dadA1 LEU 288 HG 0.06 0.29 0.09 -0.04 1.64 2.04 3dadA1 LEU 288 HD13 0.01 -0.06 -0.22 -0.04 0.93 0.61 3dadA1 LEU 288 HD23 0.07 -0.04 -0.12 -0.04 0.89 0.76 3dadA1 PRO 289 HA -0.00 0.14 0.51 -0.51 4.44 4.58 3dadA1 PRO 289 HB2 0.01 -0.03 0.03 -0.04 2.28 2.25 3dadA1 PRO 289 HB3 0.01 0.07 0.14 -0.04 2.02 2.20 3dadA1 PRO 289 HG2 0.02 -0.20 0.18 -0.04 2.03 1.99 3dadA1 PRO 289 HG3 0.02 0.04 0.12 -0.04 2.03 2.17 3dadA1 PRO 289 HD2 0.04 0.00 0.25 -0.04 3.68 3.93 3dadA1 PRO 289 HD3 0.03 0.28 0.28 -0.04 3.65 4.20 3dadA1 ASP 290 H 0.02 0.08 0.04 -0.55 8.40 7.99 3dadA1 ASP 290 HA -0.01 0.32 1.06 -0.75 4.63 5.25 3dadA1 ASP 290 HB2 0.02 -0.13 0.09 -0.04 2.71 2.65 3dadA1 ASP 290 HB3 0.01 0.12 0.03 -0.04 2.70 2.81 3dadA1 GLN 291 H -0.02 0.21 0.16 -0.55 8.47 8.28 3dadA1 GLN 291 HA -0.16 0.16 0.37 -0.75 4.36 3.97 3dadA1 GLN 291 HB2 -0.05 0.08 0.16 -0.04 2.15 2.30 3dadA1 GLN 291 HB3 0.06 -0.04 0.09 -0.04 2.02 2.09 3dadA1 GLN 291 HG2 0.12 -0.05 -0.05 -0.04 2.40 2.37 3dadA1 GLN 291 HG3 -0.36 0.03 0.06 -0.04 2.39 2.08 3dadA1 GLN 291 HE21 0.01 0.14 0.09 -0.04 6.97 7.16 3dadA1 GLN 291 HE22 -0.15 -0.09 0.08 -0.04 7.69 7.49 3dadA1 ASP 292 H 0.06 0.09 -0.13 -0.55 8.40 7.87 3dadA1 ASP 292 HA 0.18 0.09 0.35 -0.75 4.63 4.49 3dadA1 ASP 292 HB2 0.06 -0.06 0.08 -0.04 2.71 2.75 3dadA1 ASP 292 HB3 0.07 0.06 -0.06 -0.04 2.70 2.73 3dadA1 SER 293 H 0.06 0.11 -0.21 -0.55 8.46 7.87 3dadA1 SER 293 HA 0.06 0.03 0.36 -0.75 4.49 4.19 3dadA1 SER 293 HB2 0.06 0.12 0.08 -0.04 3.95 4.17 3dadA1 SER 293 HB3 0.05 0.03 0.01 -0.04 3.93 3.98 3dadA1 PHE 294 H 0.13 0.34 -0.31 -0.55 8.34 7.94 3dadA1 PHE 294 HA -0.12 0.04 0.43 -0.75 4.62 4.22 3dadA1 PHE 294 HB2 -0.17 0.10 0.07 -0.04 3.15 3.12 3dadA1 PHE 294 HB3 -0.35 0.14 0.19 -0.04 3.06 3.01 3dadA1 PHE 294 HD2 -0.49 0.09 -0.14 -0.04 7.28 6.70 3dadA1 PHE 294 HE2 -0.22 -0.01 -0.08 -0.04 7.38 7.03 3dadA1 PHE 294 HZ -0.25 -0.04 -0.30 -0.04 7.32 6.69 3dadA1 TYR 295 H 0.17 0.62 -0.02 -0.55 8.29 8.51 3dadA1 TYR 295 HA 0.06 -0.02 0.48 -0.75 4.56 4.32 3dadA1 TYR 295 HB2 0.08 0.10 0.12 -0.04 3.06 3.32 3dadA1 TYR 295 HB3 0.05 -0.05 -0.01 -0.04 2.98 2.93 3dadA1 TYR 295 HD2 0.09 -0.07 -0.08 -0.04 7.15 7.05 3dadA1 TYR 295 HE2 0.05 0.01 -0.06 -0.04 6.85 6.81 3dadA1 ASP 296 H 0.11 0.58 -0.14 -0.55 8.40 8.40 3dadA1 ASP 296 HA 0.07 0.01 0.38 -0.75 4.63 4.33 3dadA1 ASP 296 HB2 0.05 0.19 0.16 -0.04 2.71 3.07 3dadA1 ASP 296 HB3 0.07 -0.03 -0.06 -0.04 2.70 2.64 3dadA1 VAL 297 H -0.10 0.41 -0.31 -0.55 8.24 7.68 3dadA1 VAL 297 HA -0.28 0.06 0.52 -0.75 4.13 3.67 3dadA1 VAL 297 HB -0.43 0.17 0.18 -0.04 2.12 2.00 3dadA1 VAL 297 HG13 -1.17 -0.02 -0.12 -0.04 0.97 -0.38 3dadA1 VAL 297 HG23 -0.10 0.02 0.00 -0.04 0.95 0.83 3dadA1 THR 298 H -0.30 0.62 0.12 -0.55 8.28 8.18 3dadA1 THR 298 HA -0.17 0.00 0.34 -0.75 4.39 3.81 3dadA1 THR 298 HB -0.02 -0.06 0.00 -0.04 4.32 4.21 3dadA1 THR 298 HG23 -0.60 0.03 0.02 -0.04 1.22 0.63 3dadA1 ASP 299 H 0.02 0.81 -0.18 -0.55 8.40 8.50 3dadA1 ASP 299 HA 0.03 -0.01 0.50 -0.75 4.63 4.39 3dadA1 ASP 299 HB2 0.04 0.16 0.06 -0.04 2.71 2.93 3dadA1 ASP 299 HB3 0.02 -0.06 0.02 -0.04 2.70 2.64 3dadA1 ALA 300 H -0.03 0.37 -0.35 -0.55 8.40 7.85 3dadA1 ALA 300 HA 0.06 0.03 0.47 -0.75 4.34 4.14 3dadA1 ALA 300 HB3 0.10 0.08 0.12 -0.04 1.41 1.68 3dadA1 LEU 301 H -0.11 0.50 -0.09 -0.55 8.37 8.13 3dadA1 LEU 301 HA 0.01 0.07 0.34 -0.75 4.35 4.01 3dadA1 LEU 301 HB2 -0.06 0.11 0.12 -0.04 1.64 1.76 3dadA1 LEU 301 HB3 -0.07 -0.10 -0.01 -0.04 1.64 1.42 3dadA1 LEU 301 HG -0.44 0.23 -0.01 -0.04 1.64 1.38 3dadA1 LEU 301 HD13 -0.25 -0.02 -0.07 -0.04 0.93 0.55 3dadA1 LEU 301 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.72 3dadA1 GLU 302 H 0.01 0.60 -0.23 -0.55 8.60 8.43 3dadA1 GLU 302 HA 0.04 -0.23 0.42 -0.75 4.29 3.77 3dadA1 GLU 302 HB2 0.03 0.27 0.24 -0.04 2.09 2.60 3dadA1 GLU 302 HB3 0.03 0.08 0.02 -0.04 1.99 2.07 3dadA1 GLU 302 HG2 0.04 -0.01 0.02 -0.04 2.34 2.34 3dadA1 GLU 302 HG3 0.06 -0.18 0.07 -0.04 2.34 2.25 3dadA1 GLN 303 H 0.03 0.55 -0.23 -0.55 8.47 8.28 3dadA1 GLN 303 HA 0.02 -0.01 0.41 -0.75 4.36 4.04 3dadA1 GLN 303 HB2 0.03 0.03 0.16 -0.04 2.15 2.33 3dadA1 GLN 303 HB3 0.04 0.16 0.12 -0.04 2.02 2.30 3dadA1 GLN 303 HG2 0.03 -0.02 0.03 -0.04 2.40 2.39 3dadA1 GLN 303 HG3 0.03 0.01 -0.05 -0.04 2.39 2.33 3dadA1 GLN 303 HE21 0.02 -0.04 0.07 -0.04 6.97 6.98 3dadA1 GLN 303 HE22 0.02 0.02 0.12 -0.04 7.69 7.81 3dadA1 GLN 304 H 0.04 0.31 -0.58 -0.55 8.47 7.69 3dadA1 GLN 304 HA 0.03 0.17 0.80 -0.75 4.36 4.61 3dadA1 GLN 304 HB2 0.06 0.02 0.06 -0.04 2.15 2.24 3dadA1 GLN 304 HB3 0.05 -0.06 0.13 -0.04 2.02 2.11 3dadA1 GLN 304 HG2 0.06 -0.01 -0.09 -0.04 2.40 2.32 3dadA1 GLN 304 HG3 0.07 0.11 -0.11 -0.04 2.39 2.41 3dadA1 GLN 304 HE21 0.21 0.32 -0.24 -0.04 6.97 7.22 3dadA1 GLN 304 HE22 0.13 0.15 -0.16 -0.04 7.69 7.78 3dadA1 GLY 305 H 0.02 0.43 -0.35 -0.55 8.43 8.00 3dadA1 GLY 305 HA2 0.02 -0.04 0.28 -0.51 4.01 3.76 3dadA1 GLY 305 HA3 0.02 0.15 0.51 -0.51 4.01 4.18 3dadA1 MET 306 H 0.02 0.56 0.00 -0.55 8.47 8.50 3dadA1 MET 306 HA -0.02 0.09 0.29 -0.75 4.52 4.12 3dadA1 MET 306 HB2 -0.03 0.13 -0.16 -0.04 2.15 2.05 3dadA1 MET 306 HB3 0.03 -0.10 -0.16 -0.04 2.03 1.76 3dadA1 MET 306 HG2 -0.14 0.02 -0.12 -0.04 2.63 2.34 3dadA1 MET 306 HG3 -0.09 -0.04 -0.29 -0.04 2.56 2.11 3dadA1 MET 306 HE3 -0.74 0.00 -0.07 -0.04 2.10 1.26 3dadA1 GLU 307 H 0.05 0.16 -0.07 -0.55 8.60 8.19 3dadA1 GLU 307 HA 0.08 0.05 0.32 -0.75 4.29 3.99 3dadA1 GLU 307 HB2 0.06 0.03 0.10 -0.04 2.09 2.23 3dadA1 GLU 307 HB3 0.04 -0.03 0.06 -0.04 1.99 2.02 3dadA1 GLU 307 HG2 0.05 -0.02 -0.03 -0.04 2.34 2.30 3dadA1 GLU 307 HG3 0.04 0.03 -0.02 -0.04 2.34 2.36 3dadA1 ALA 308 H 0.02 0.12 -0.27 -0.55 8.40 7.73 3dadA1 ALA 308 HA 0.01 -0.00 0.36 -0.75 4.34 3.96 3dadA1 ALA 308 HB3 0.01 0.05 0.06 -0.04 1.41 1.48 3dadA1 LEU 309 H 0.02 0.50 -0.24 -0.55 8.37 8.10 3dadA1 LEU 309 HA 0.02 -0.01 0.40 -0.75 4.35 4.00 3dadA1 LEU 309 HB2 0.02 0.15 0.25 -0.04 1.64 2.01 3dadA1 LEU 309 HB3 0.07 -0.08 -0.06 -0.04 1.64 1.52 3dadA1 LEU 309 HG 0.03 -0.02 -0.03 -0.04 1.64 1.58 3dadA1 LEU 309 HD13 0.02 -0.00 -0.19 -0.04 0.93 0.71 3dadA1 LEU 309 HD23 0.12 -0.04 -0.14 -0.04 0.89 0.79 3dadA1 VAL 310 H 0.04 0.63 -0.01 -0.55 8.24 8.35 3dadA1 VAL 310 HA 0.08 -0.01 0.36 -0.75 4.13 3.81 3dadA1 VAL 310 HB 0.07 0.11 0.10 -0.04 2.12 2.37 3dadA1 VAL 310 HG13 0.09 -0.02 -0.16 -0.04 0.97 0.84 3dadA1 VAL 310 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.88 3dadA1 GLN 311 H 0.04 0.52 -0.18 -0.55 8.47 8.30 3dadA1 GLN 311 HA 0.03 0.01 0.43 -0.75 4.36 4.07 3dadA1 GLN 311 HB2 0.01 0.11 0.16 -0.04 2.15 2.39 3dadA1 GLN 311 HB3 0.01 -0.04 0.01 -0.04 2.02 1.95 3dadA1 GLN 311 HG2 0.04 0.25 0.06 -0.04 2.40 2.70 3dadA1 GLN 311 HG3 0.02 -0.05 -0.04 -0.04 2.39 2.28 3dadA1 GLN 311 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 3dadA1 GLN 311 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.63 3dadA1 ARG 312 H -0.02 0.64 0.01 -0.55 8.46 8.54 3dadA1 ARG 312 HA -0.06 -0.02 0.32 -0.75 4.34 3.83 3dadA1 ARG 312 HB2 -0.08 0.04 0.13 -0.04 1.90 1.94 3dadA1 ARG 312 HB3 -0.21 0.14 0.11 -0.04 1.80 1.80 3dadA1 ARG 312 HG2 -0.14 -0.05 0.02 -0.04 1.67 1.45 3dadA1 ARG 312 HG3 -0.11 -0.03 0.00 -0.04 1.67 1.49 3dadA1 ARG 312 HD2 -0.64 0.03 -0.23 -0.04 3.22 2.33 3dadA1 ARG 312 HD3 -0.22 -0.06 -0.09 -0.04 3.22 2.80 3dadA1 HIS 313 H 0.03 0.42 -0.42 -0.55 8.41 7.89 3dadA1 HIS 313 HA -0.01 0.02 0.54 -0.75 4.63 4.43 3dadA1 HIS 313 HB2 -0.01 0.13 0.07 -0.04 3.26 3.42 3dadA1 HIS 313 HB3 -0.01 -0.12 -0.01 -0.04 3.20 3.02 3dadA1 HIS 313 HD2 -0.01 -0.10 -0.00 -0.04 6.97 6.82 3dadA1 HIS 313 HE1 -0.02 0.27 0.03 -0.04 7.75 7.99 3dadA1 LEU 314 H 0.07 0.42 -0.09 -0.55 8.37 8.23 3dadA1 LEU 314 HA 0.05 0.09 0.76 -0.75 4.35 4.49 3dadA1 LEU 314 HB2 0.04 0.05 0.18 -0.04 1.64 1.87 3dadA1 LEU 314 HB3 0.03 -0.07 0.04 -0.04 1.64 1.60 3dadA1 LEU 314 HG 0.06 0.13 0.02 -0.04 1.64 1.81 3dadA1 LEU 314 HD13 0.05 -0.04 -0.11 -0.04 0.93 0.79 3dadA1 LEU 314 HD23 0.04 -0.01 0.03 -0.04 0.89 0.90 3dadA1 GLY 315 H 0.01 0.76 -0.02 -0.55 8.43 8.63 3dadA1 GLY 315 HA2 0.01 0.06 0.52 -0.51 4.01 4.09 3dadA1 GLY 315 HA3 0.00 -0.03 0.31 -0.51 4.01 3.79 3dadA1 THR 316 H 0.02 0.28 -0.96 -0.55 8.28 7.06 3dadA1 THR 316 HA 0.00 0.10 0.92 -0.75 4.39 4.66 3dadA1 THR 316 HB 0.02 0.11 0.05 -0.04 4.32 4.46 3dadA1 THR 316 HG23 0.01 -0.08 -0.10 -0.04 1.22 1.00 3dadA1 ALA 317 H 0.00 0.15 0.12 -0.55 8.40 8.13 3dadA1 ALA 317 HA 0.01 0.18 0.49 -0.75 4.34 4.27 3dadA1 ALA 317 HB3 0.00 0.00 0.08 -0.04 1.41 1.46 3dadA1 GLY 318 H 0.01 0.05 -0.08 -0.55 8.43 7.87 3dadA1 GLY 318 HA2 0.01 0.06 0.32 -0.51 4.01 3.89 3dadA1 GLY 318 HA3 0.01 -0.02 0.28 -0.51 4.01 3.77 3dadA1 THR 319 H 0.02 0.22 -0.90 -0.55 8.28 7.08 3dadA1 THR 319 HA 0.04 -0.11 0.40 -0.75 4.39 3.96 3dadA1 THR 319 HB 0.03 0.09 0.13 -0.04 4.32 4.53 3dadA1 THR 319 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 3dadA1 ASP 320 H 0.00 0.04 0.22 -0.55 8.40 8.11 3dadA1 ASP 320 HA -0.01 0.10 0.44 -0.75 4.63 4.41 3dadA1 ASP 320 HB2 -0.02 0.09 0.20 -0.04 2.71 2.93 3dadA1 ASP 320 HB3 -0.04 -0.10 0.14 -0.04 2.70 2.66 3dadA1 VAL 321 H -0.01 0.16 0.21 -0.55 8.24 8.05 3dadA1 VAL 321 HA -0.00 0.19 0.44 -0.75 4.13 4.00 3dadA1 VAL 321 HB -0.01 -0.10 0.17 -0.04 2.12 2.14 3dadA1 VAL 321 HG13 -0.00 0.02 -0.10 -0.04 0.97 0.84 3dadA1 VAL 321 HG23 -0.00 0.03 0.11 -0.04 0.95 1.04 3dadA1 ASP 322 H -0.03 0.09 -0.05 -0.55 8.40 7.87 3dadA1 ASP 322 HA -0.02 0.12 0.38 -0.75 4.63 4.35 3dadA1 ASP 322 HB2 -0.06 -0.05 0.02 -0.04 2.71 2.58 3dadA1 ASP 322 HB3 -0.05 0.07 0.01 -0.04 2.70 2.69 3dadA1 LEU 323 H -0.04 0.05 -0.40 -0.55 8.37 7.43 3dadA1 LEU 323 HA -0.06 0.06 0.42 -0.75 4.35 4.02 3dadA1 LEU 323 HB2 -0.08 -0.08 0.06 -0.04 1.64 1.50 3dadA1 LEU 323 HB3 -0.05 0.12 0.09 -0.04 1.64 1.76 3dadA1 LEU 323 HG -0.12 0.08 -0.24 -0.04 1.64 1.32 3dadA1 LEU 323 HD13 -0.16 -0.02 -0.13 -0.04 0.93 0.59 3dadA1 LEU 323 HD23 -0.21 -0.01 0.01 -0.04 0.89 0.65 3dadA1 ARG 324 H -0.02 0.61 -0.08 -0.55 8.46 8.43 3dadA1 ARG 324 HA 0.01 0.03 0.33 -0.75 4.34 3.95 3dadA1 ARG 324 HB2 0.01 0.10 0.06 -0.04 1.90 2.03 3dadA1 ARG 324 HB3 0.00 0.10 0.16 -0.04 1.80 2.02 3dadA1 ARG 324 HG2 0.01 -0.05 -0.23 -0.04 1.67 1.36 3dadA1 ARG 324 HG3 0.02 -0.01 0.04 -0.04 1.67 1.67 3dadA1 ARG 324 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 3dadA1 ARG 324 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.15 3dadA1 THR 325 H -0.00 0.47 -0.30 -0.55 8.28 7.90 3dadA1 THR 325 HA 0.01 0.02 0.37 -0.75 4.39 4.04 3dadA1 THR 325 HB -0.00 0.13 0.12 -0.04 4.32 4.52 3dadA1 THR 325 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.05 3dadA1 GLN 326 H -0.01 0.41 -0.13 -0.55 8.47 8.20 3dadA1 GLN 326 HA 0.03 0.01 0.41 -0.75 4.36 4.06 3dadA1 GLN 326 HB2 -0.02 0.10 0.17 -0.04 2.15 2.36 3dadA1 GLN 326 HB3 0.01 -0.05 -0.08 -0.04 2.02 1.85 3dadA1 GLN 326 HG2 -0.01 0.16 0.11 -0.04 2.40 2.62 3dadA1 GLN 326 HG3 -0.01 0.00 0.03 -0.04 2.39 2.38 3dadA1 GLN 326 HE21 0.02 0.01 -0.04 -0.04 6.97 6.92 3dadA1 GLN 326 HE22 0.01 0.01 -0.03 -0.04 7.69 7.63 3dadA1 LEU 327 H 0.00 0.65 -0.14 -0.55 8.37 8.34 3dadA1 LEU 327 HA 0.05 -0.01 0.40 -0.75 4.35 4.03 3dadA1 LEU 327 HB2 0.02 0.15 0.15 -0.04 1.64 1.92 3dadA1 LEU 327 HB3 0.05 -0.03 -0.00 -0.04 1.64 1.61 3dadA1 LEU 327 HG -0.05 0.12 -0.05 -0.04 1.64 1.62 3dadA1 LEU 327 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.76 3dadA1 LEU 327 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.72 3dadA1 VAL 328 H 0.04 0.70 -0.05 -0.55 8.24 8.38 3dadA1 VAL 328 HA 0.05 -0.02 0.39 -0.75 4.13 3.79 3dadA1 VAL 328 HB 0.03 0.13 0.13 -0.04 2.12 2.36 3dadA1 VAL 328 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 3dadA1 VAL 328 HG23 0.03 0.07 0.05 -0.04 0.95 1.06 3dadA1 LEU 329 H 0.05 0.57 -0.21 -0.55 8.37 8.24 3dadA1 LEU 329 HA 0.03 -0.01 0.40 -0.75 4.35 4.01 3dadA1 LEU 329 HB2 0.06 0.15 0.18 -0.04 1.64 1.99 3dadA1 LEU 329 HB3 0.04 -0.05 0.02 -0.04 1.64 1.61 3dadA1 LEU 329 HG 0.03 0.19 0.03 -0.04 1.64 1.85 3dadA1 LEU 329 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.86 3dadA1 LEU 329 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 3dadA1 TYR 330 H 0.16 0.54 -0.25 -0.55 8.29 8.19 3dadA1 TYR 330 HA 0.01 -0.01 0.38 -0.75 4.56 4.19 3dadA1 TYR 330 HB2 -0.01 0.03 0.13 -0.04 3.06 3.16 3dadA1 TYR 330 HB3 -0.00 0.21 0.24 -0.04 2.98 3.39 3dadA1 TYR 330 HD2 -0.03 0.02 -0.11 -0.04 7.15 6.99 3dadA1 TYR 330 HE2 -0.11 -0.03 -0.10 -0.04 6.85 6.57 3dadA1 GLU 331 H 0.15 0.68 0.05 -0.55 8.60 8.93 3dadA1 GLU 331 HA -0.01 -0.02 0.39 -0.75 4.29 3.90 3dadA1 GLU 331 HB2 0.11 0.07 0.09 -0.04 2.09 2.32 3dadA1 GLU 331 HB3 0.04 0.05 0.03 -0.04 1.99 2.08 3dadA1 GLU 331 HG2 0.04 -0.02 0.01 -0.04 2.34 2.32 3dadA1 GLU 331 HG3 0.08 -0.04 0.03 -0.04 2.34 2.37 3dadA1 ASN 332 H 0.01 0.64 -0.34 -0.55 8.53 8.29 3dadA1 ASN 332 HA -0.01 -0.01 0.48 -0.75 4.76 4.46 3dadA1 ASN 332 HB2 0.01 0.06 0.09 -0.04 2.88 3.00 3dadA1 ASN 332 HB3 -0.00 0.10 0.14 -0.04 2.79 2.99 3dadA1 ASN 332 HD21 -0.01 -0.03 -0.06 -0.04 7.03 6.89 3dadA1 ASN 332 HD22 -0.01 0.05 -0.09 -0.04 7.74 7.65 3dadA1 ALA 333 H -0.04 0.70 0.02 -0.55 8.40 8.53 3dadA1 ALA 333 HA -0.05 0.01 0.44 -0.75 4.34 3.99 3dadA1 ALA 333 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 3dadA1 LEU 334 H -0.10 0.37 -0.42 -0.55 8.37 7.68 3dadA1 LEU 334 HA 0.08 0.02 0.43 -0.75 4.35 4.13 3dadA1 LEU 334 HB2 -0.20 0.20 0.12 -0.04 1.64 1.72 3dadA1 LEU 334 HB3 -0.03 0.07 0.03 -0.04 1.64 1.67 3dadA1 LEU 334 HG 0.07 -0.04 -0.03 -0.04 1.64 1.60 3dadA1 LEU 334 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.95 3dadA1 LEU 334 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.70 3dadA1 LYS 335 H -0.03 0.40 -0.09 -0.55 8.42 8.14 3dadA1 LYS 335 HA -0.00 -0.01 0.43 -0.75 4.32 3.99 3dadA1 LYS 335 HB2 -0.02 0.13 0.17 -0.04 1.87 2.11 3dadA1 LYS 335 HB3 -0.01 -0.04 -0.00 -0.04 1.79 1.70 3dadA1 LYS 335 HG2 0.00 -0.07 0.04 -0.04 1.46 1.40 3dadA1 LYS 335 HG3 -0.00 0.28 0.13 -0.04 1.46 1.82 3dadA1 LYS 335 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 3dadA1 LYS 335 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 3dadA1 LYS 335 HE2 0.01 0.03 -0.11 -0.04 2.99 2.88 3dadA1 LYS 335 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 3dadA1 LEU 336 H -0.06 0.46 -0.17 -0.55 8.37 8.06 3dadA1 LEU 336 HA -0.05 0.02 0.36 -0.75 4.35 3.92 3dadA1 LEU 336 HB2 -0.13 0.12 0.07 -0.04 1.64 1.66 3dadA1 LEU 336 HB3 -0.09 -0.03 -0.00 -0.04 1.64 1.47 3dadA1 LEU 336 HG -0.05 0.23 0.07 -0.04 1.64 1.85 3dadA1 LEU 336 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.80 3dadA1 LEU 336 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.77 3dadA1 GLU 337 H -0.18 0.30 -0.32 -0.55 8.60 7.86 3dadA1 GLU 337 HA -0.20 0.06 0.52 -0.75 4.29 3.92 3dadA1 GLU 337 HB2 -0.35 0.07 0.12 -0.04 2.09 1.89 3dadA1 GLU 337 HB3 -0.49 -0.09 -0.00 -0.04 1.99 1.36 3dadA1 GLU 337 HG2 -0.78 0.25 0.07 -0.04 2.34 1.83 3dadA1 GLU 337 HG3 -1.97 -0.08 -0.00 -0.04 2.34 0.25 3dadA1 ASP 338 H 0.01 0.44 -0.12 -0.55 8.40 8.19 3dadA1 ASP 338 HA 0.11 -0.00 0.43 -0.75 4.63 4.42 3dadA1 ASP 338 HB2 0.03 0.04 0.15 -0.04 2.71 2.89 3dadA1 ASP 338 HB3 0.03 -0.09 0.02 -0.04 2.70 2.62 3dadA1 GLY 339 H -0.01 0.64 -0.13 -0.55 8.43 8.38 3dadA1 GLY 339 HA2 -0.02 0.07 0.11 -0.51 4.01 3.66 3dadA1 GLY 339 HA3 -0.01 0.19 0.61 -0.51 4.01 4.29