============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. HIS 4 0.900 -36.224 6.334 -43.054 -99.200 -91.000 PHE 11 1.000 -41.763 14.304 -45.793 -99.200 -91.000 PHE 17 1.000 -36.302 21.536 -34.684 -99.200 -91.000 HIS 23 0.900 -38.894 16.240 -25.699 -99.200 -91.000 HIS 26 0.900 -26.668 18.153 -20.701 -99.200 -91.000 TYR 36 0.840 -33.705 17.809 -37.951 -99.200 -91.000 PHE 48 1.000 -25.827 6.472 -35.131 -99.200 -91.000 HIS 63 0.900 -38.122 12.294 -15.609 -99.200 -91.000 TYR 65 0.840 -34.649 18.680 -8.040 -99.200 -91.000 TYR 79 0.840 -18.578 11.162 -29.338 -99.200 -91.000 PHE 82 1.000 -24.138 13.454 -37.438 -99.200 -91.000 PHE 86 1.000 -22.380 13.454 -30.585 -99.200 -91.000 HIS 94 0.900 -18.170 15.315 -19.649 -99.200 -91.000 TYR 97 0.840 -12.517 18.653 -22.420 -99.200 -91.000 HIS 103 0.900 -9.162 12.878 -20.732 -99.200 -91.000 TYR 122 0.840 -14.554 5.231 10.162 -99.200 -91.000 PHE 137 1.000 -15.079 -4.717 -34.718 -99.200 -91.000 HIS 142 0.900 -25.424 2.324 -37.364 -99.200 -91.000 TYR 170 0.840 -17.547 -14.508 -22.724 -99.200 -91.000 TYR 171 0.840 -18.915 -17.811 -15.640 -99.200 -91.000 HIS 188 0.900 -23.487 -7.331 -5.005 -99.200 -91.000 PHE 189 1.000 -18.078 -10.414 -9.975 -99.200 -91.000 PHE 191 1.000 -24.009 -7.799 -19.306 -99.200 -91.000 TRP 208 1.040 -30.046 -8.928 -23.500 -99.200 -91.000 TRP6 208 1.020 -28.441 -7.234 -23.109 -99.200 -91.000 TRP 215 1.040 -12.711 -13.282 -18.454 -99.200 -91.000 TRP6 215 1.020 -11.382 -12.002 -16.975 -99.200 -91.000 HIS 216 0.900 -15.988 -14.347 -12.147 -99.200 -91.000 PHE 222 1.000 -9.474 -6.601 -14.782 -99.200 -91.000 TRP 225 1.040 -20.605 -6.660 -16.570 -99.200 -91.000 TRP6 225 1.020 -22.052 -5.000 -15.703 -99.200 -91.000 HIS 231 0.900 -17.413 -1.592 -29.391 -99.200 -91.000 PHE 247 1.000 -5.305 4.070 -11.107 -99.200 -91.000 PHE 250 1.000 -9.390 0.986 -14.343 -99.200 -91.000 PHE 261 1.000 -9.061 -6.124 -27.294 -99.200 -91.000 TYR 266 0.840 -9.262 -6.102 -34.611 -99.200 -91.000 PHE 268 1.000 -8.620 -0.745 -25.134 -99.200 -91.000 TRP 270 1.040 -6.938 8.302 -25.857 -99.200 -91.000 TRP6 270 1.020 -5.255 9.642 -26.845 -99.200 -91.000 HIS 273 0.900 -12.014 17.920 -27.763 -99.200 -91.000 TYR 276 0.840 -8.701 5.279 -23.214 -99.200 -91.000 HIS 293 0.900 -20.444 -0.178 -2.071 -99.200 -91.000 HIS 302 0.900 -23.378 18.031 9.386 -99.200 -91.000 PHE 305 1.000 -22.758 12.336 3.063 -99.200 -91.000 PHE 331 1.000 -24.835 7.634 2.944 -99.200 -91.000 PHE 341 1.000 -10.881 17.353 -13.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dreA1 SER 4 HA 0.05 0.02 0.20 -0.75 4.49 4.00 3dreA1 SER 4 HB2 0.04 0.05 -0.07 -0.04 3.95 3.92 3dreA1 SER 4 HB3 0.03 0.02 0.03 -0.04 3.93 3.96 3dreA1 ASN 5 H 0.05 0.15 -0.10 -0.55 8.53 8.08 3dreA1 ASN 5 HA 0.07 0.09 0.48 -0.75 4.76 4.64 3dreA1 ASN 5 HB2 0.06 0.16 -0.31 -0.04 2.88 2.75 3dreA1 ASN 5 HB3 0.04 -0.02 0.13 -0.04 2.79 2.90 3dreA1 ASN 5 HD21 0.05 0.05 0.11 -0.04 7.03 7.20 3dreA1 ASN 5 HD22 0.07 0.04 0.06 -0.04 7.74 7.86 3dreA1 SER 6 H 0.06 0.27 0.10 -0.55 8.46 8.35 3dreA1 SER 6 HA 0.06 0.11 0.42 -0.75 4.49 4.32 3dreA1 SER 6 HB2 0.07 -0.02 0.10 -0.04 3.95 4.06 3dreA1 SER 6 HB3 0.06 0.05 0.06 -0.04 3.93 4.06 3dreA1 HIS 7 H 0.16 0.10 -0.18 -0.55 8.41 7.94 3dreA1 HIS 7 HA 0.03 0.10 0.38 -0.75 4.63 4.39 3dreA1 HIS 7 HB2 0.03 0.01 0.09 -0.04 3.26 3.35 3dreA1 HIS 7 HB3 0.02 0.01 0.05 -0.04 3.20 3.24 3dreA1 HIS 7 HD2 0.03 -0.02 0.07 -0.04 6.97 7.00 3dreA1 HIS 7 HE1 -0.02 0.04 -0.03 -0.04 7.75 7.70 3dreA1 ASN 8 H 0.06 0.11 -0.13 -0.55 8.53 8.03 3dreA1 ASN 8 HA -0.13 0.05 0.45 -0.75 4.76 4.37 3dreA1 ASN 8 HB2 -0.02 -0.07 0.13 -0.04 2.88 2.88 3dreA1 ASN 8 HB3 0.01 0.11 0.05 -0.04 2.79 2.91 3dreA1 ASN 8 HD21 -0.02 0.38 0.15 -0.04 7.03 7.51 3dreA1 ASN 8 HD22 0.00 -0.00 -0.05 -0.04 7.74 7.65 3dreA1 ALA 9 H 0.04 0.40 -0.41 -0.55 8.40 7.89 3dreA1 ALA 9 HA 0.03 0.05 0.42 -0.75 4.34 4.09 3dreA1 ALA 9 HB3 0.04 0.04 0.09 -0.04 1.41 1.53 3dreA1 LEU 10 H 0.08 0.40 -0.09 -0.55 8.37 8.21 3dreA1 LEU 10 HA 0.10 0.03 0.47 -0.75 4.35 4.20 3dreA1 LEU 10 HB2 0.13 -0.03 0.12 -0.04 1.64 1.82 3dreA1 LEU 10 HB3 0.17 0.16 0.21 -0.04 1.64 2.13 3dreA1 LEU 10 HG 0.19 -0.02 0.02 -0.04 1.64 1.79 3dreA1 LEU 10 HD13 0.17 -0.02 -0.01 -0.04 0.93 1.03 3dreA1 LEU 10 HD23 0.25 0.00 -0.32 -0.04 0.89 0.78 3dreA1 LYS 11 H 0.00 0.39 -0.18 -0.55 8.42 8.08 3dreA1 LYS 11 HA 0.13 0.03 0.40 -0.75 4.32 4.13 3dreA1 LYS 11 HB2 -0.06 0.15 0.12 -0.04 1.87 2.04 3dreA1 LYS 11 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.70 3dreA1 LYS 11 HG2 -0.22 -0.02 0.01 -0.04 1.46 1.19 3dreA1 LYS 11 HG3 -0.33 0.17 0.06 -0.04 1.46 1.32 3dreA1 LYS 11 HD2 -0.20 -0.01 0.01 -0.04 1.69 1.46 3dreA1 LYS 11 HD3 -0.15 0.02 -0.01 -0.04 1.68 1.50 3dreA1 LYS 11 HE2 -0.41 0.02 -0.04 -0.04 2.99 2.52 3dreA1 LYS 11 HE3 -1.09 -0.05 -0.15 -0.04 2.99 1.66 3dreA1 LEU 12 H 0.05 0.38 -0.30 -0.55 8.37 7.95 3dreA1 LEU 12 HA 0.06 0.05 0.41 -0.75 4.35 4.11 3dreA1 LEU 12 HB2 0.03 0.12 0.10 -0.04 1.64 1.85 3dreA1 LEU 12 HB3 0.02 -0.08 0.09 -0.04 1.64 1.63 3dreA1 LEU 12 HG 0.00 0.39 0.11 -0.04 1.64 2.10 3dreA1 LEU 12 HD13 0.00 -0.03 -0.00 -0.04 0.93 0.86 3dreA1 LEU 12 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.69 3dreA1 ARG 13 H 0.13 0.29 -0.75 -0.55 8.46 7.58 3dreA1 ARG 13 HA -0.00 0.01 0.52 -0.75 4.34 4.11 3dreA1 ARG 13 HB2 0.02 0.32 0.14 -0.04 1.90 2.34 3dreA1 ARG 13 HB3 -0.12 -0.11 0.07 -0.04 1.80 1.60 3dreA1 ARG 13 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.58 3dreA1 ARG 13 HG3 0.03 0.20 0.05 -0.04 1.67 1.92 3dreA1 ARG 13 HD2 -0.03 -0.04 0.03 -0.04 3.22 3.13 3dreA1 ARG 13 HD3 -0.00 -0.07 0.00 -0.04 3.22 3.11 3dreA1 PHE 14 H 0.33 0.44 -0.31 -0.55 8.34 8.26 3dreA1 PHE 14 HA 0.02 0.07 0.69 -0.75 4.62 4.65 3dreA1 PHE 14 HB2 0.03 0.17 0.06 -0.04 3.15 3.37 3dreA1 PHE 14 HB3 0.03 -0.04 -0.01 -0.04 3.06 3.00 3dreA1 PHE 14 HD2 0.02 0.06 0.04 -0.04 7.28 7.35 3dreA1 PHE 14 HE2 0.02 -0.03 -0.05 -0.04 7.38 7.28 3dreA1 PHE 14 HZ 0.02 -0.05 -0.04 -0.04 7.32 7.21 3dreA1 PRO 15 HA 0.07 0.11 0.46 -0.51 4.44 4.57 3dreA1 PRO 15 HB2 0.08 -0.13 0.04 -0.04 2.28 2.23 3dreA1 PRO 15 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 3dreA1 PRO 15 HG2 0.04 0.02 0.08 -0.04 2.03 2.14 3dreA1 PRO 15 HG3 0.02 0.10 0.07 -0.04 2.03 2.18 3dreA1 PRO 15 HD2 0.17 0.04 0.20 -0.04 3.68 4.06 3dreA1 PRO 15 HD3 0.02 0.22 0.25 -0.04 3.65 4.10 3dreA1 ALA 16 H 0.08 0.17 0.18 -0.55 8.40 8.27 3dreA1 ALA 16 HA 0.20 0.16 0.31 -0.75 4.34 4.26 3dreA1 ALA 16 HB3 0.13 0.02 0.09 -0.04 1.41 1.61 3dreA1 GLU 17 H 0.06 0.07 -0.24 -0.55 8.60 7.94 3dreA1 GLU 17 HA 0.06 0.10 0.45 -0.75 4.29 4.15 3dreA1 GLU 17 HB2 -0.00 0.06 0.07 -0.04 2.09 2.18 3dreA1 GLU 17 HB3 -0.04 -0.03 0.07 -0.04 1.99 1.95 3dreA1 GLU 17 HG2 0.03 -0.11 -0.03 -0.04 2.34 2.19 3dreA1 GLU 17 HG3 0.04 0.08 -0.18 -0.04 2.34 2.24 3dreA1 ASP 18 H 0.11 0.46 -0.39 -0.55 8.40 8.04 3dreA1 ASP 18 HA 0.06 0.09 0.59 -0.75 4.63 4.62 3dreA1 ASP 18 HB2 0.21 0.20 0.08 -0.04 2.71 3.17 3dreA1 ASP 18 HB3 0.19 -0.01 0.00 -0.04 2.70 2.84 3dreA1 GLU 19 H 0.12 0.25 -0.23 -0.55 8.60 8.20 3dreA1 GLU 19 HA -0.08 0.12 0.68 -0.75 4.29 4.26 3dreA1 GLU 19 HB2 0.26 0.06 0.00 -0.04 2.09 2.37 3dreA1 GLU 19 HB3 0.13 -0.09 0.01 -0.04 1.99 2.00 3dreA1 GLU 19 HG2 0.01 -0.03 -0.16 -0.04 2.34 2.12 3dreA1 GLU 19 HG3 0.05 0.08 -0.05 -0.04 2.34 2.38 3dreA1 PHE 20 H 0.10 0.12 -0.17 -0.55 8.34 7.84 3dreA1 PHE 20 HA -0.99 -0.01 0.36 -0.75 4.62 3.23 3dreA1 PHE 20 HB2 -0.14 -0.02 0.07 -0.04 3.15 3.02 3dreA1 PHE 20 HB3 -0.15 0.05 0.06 -0.04 3.06 2.98 3dreA1 PHE 20 HD2 -0.33 -0.05 -0.07 -0.04 7.28 6.79 3dreA1 PHE 20 HE2 -0.06 -0.04 -0.18 -0.04 7.38 7.06 3dreA1 PHE 20 HZ -0.07 0.20 -0.11 -0.04 7.32 7.30 3dreA1 PRO 21 HA -0.34 0.07 0.42 -0.51 4.44 4.08 3dreA1 PRO 21 HB2 -0.44 0.04 -0.12 -0.04 2.28 1.71 3dreA1 PRO 21 HB3 -0.37 0.03 0.05 -0.04 2.02 1.68 3dreA1 PRO 21 HG2 -0.97 0.01 -0.02 -0.04 2.03 1.01 3dreA1 PRO 21 HG3 -0.54 0.00 -0.02 -0.04 2.03 1.43 3dreA1 PRO 21 HD2 -1.63 0.01 0.15 -0.04 3.68 2.16 3dreA1 PRO 21 HD3 -0.91 0.16 0.16 -0.04 3.65 3.01 3dreA1 ASP 22 H -0.23 0.17 0.10 -0.55 8.40 7.90 3dreA1 ASP 22 HA -0.14 0.11 0.74 -0.75 4.63 4.58 3dreA1 ASP 22 HB2 -0.07 0.08 0.09 -0.04 2.71 2.77 3dreA1 ASP 22 HB3 -0.09 0.02 0.22 -0.04 2.70 2.81 3dreA1 LEU 23 H -0.22 0.29 0.04 -0.55 8.37 7.93 3dreA1 LEU 23 HA -0.87 0.23 0.77 -0.75 4.35 3.72 3dreA1 LEU 23 HB2 -0.20 0.08 0.03 -0.04 1.64 1.51 3dreA1 LEU 23 HB3 -0.28 -0.03 0.12 -0.04 1.64 1.40 3dreA1 LEU 23 HG -0.51 0.05 -0.39 -0.04 1.64 0.75 3dreA1 LEU 23 HD13 -0.27 -0.00 -0.07 -0.04 0.93 0.55 3dreA1 LEU 23 HD23 -0.65 0.04 -0.24 -0.04 0.89 0.01 3dreA1 SER 24 H -0.06 0.07 -0.26 -0.55 8.46 7.67 3dreA1 SER 24 HA 0.01 0.10 0.35 -0.75 4.49 4.19 3dreA1 SER 24 HB2 0.01 0.02 0.03 -0.04 3.95 3.98 3dreA1 SER 24 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 3dreA1 ALA 25 H 0.17 0.09 -0.32 -0.55 8.40 7.79 3dreA1 ALA 25 HA 0.04 0.23 0.85 -0.75 4.34 4.70 3dreA1 ALA 25 HB3 0.02 -0.01 0.05 -0.04 1.41 1.42 3dreA1 HIS 26 H 0.19 0.44 -0.37 -0.55 8.41 8.13 3dreA1 HIS 26 HA -0.06 0.22 0.90 -0.75 4.63 4.93 3dreA1 HIS 26 HB2 -0.06 0.11 0.11 -0.04 3.26 3.38 3dreA1 HIS 26 HB3 -0.06 -0.07 0.07 -0.04 3.20 3.09 3dreA1 HIS 26 HD2 -0.08 0.31 -0.04 -0.04 6.97 7.12 3dreA1 HIS 26 HE1 -0.07 -0.04 0.01 -0.04 7.75 7.60 3dreA1 ASN 27 H -0.03 1.02 0.24 -0.55 8.53 9.21 3dreA1 ASN 27 HA -0.01 0.10 0.65 -0.75 4.76 4.75 3dreA1 ASN 27 HB2 -0.02 0.02 -0.29 -0.04 2.88 2.55 3dreA1 ASN 27 HB3 -0.03 0.03 0.08 -0.04 2.79 2.83 3dreA1 ASN 27 HD21 -0.01 -0.11 -0.18 -0.04 7.03 6.69 3dreA1 ASN 27 HD22 0.01 0.75 0.06 -0.04 7.74 8.52 3dreA1 ASN 28 H -0.00 0.23 0.08 -0.55 8.53 8.29 3dreA1 ASN 28 HA -0.08 0.06 0.84 -0.75 4.76 4.83 3dreA1 ASN 28 HB2 0.03 -0.02 -0.25 -0.04 2.88 2.60 3dreA1 ASN 28 HB3 -0.01 0.07 -0.12 -0.04 2.79 2.69 3dreA1 ASN 28 HD21 0.14 0.25 -0.00 -0.04 7.03 7.37 3dreA1 ASN 28 HD22 0.03 0.16 -0.12 -0.04 7.74 7.77 3dreA1 HIS 29 H -0.00 0.65 0.28 -0.55 8.41 8.79 3dreA1 HIS 29 HA 0.03 0.06 0.40 -0.75 4.63 4.37 3dreA1 HIS 29 HB2 0.04 0.06 0.26 -0.04 3.26 3.58 3dreA1 HIS 29 HB3 0.05 -0.03 0.05 -0.04 3.20 3.22 3dreA1 HIS 29 HD2 0.03 -0.00 -0.00 -0.04 6.97 6.95 3dreA1 HIS 29 HE1 -0.00 0.04 -0.09 -0.04 7.75 7.65 3dreA1 MET 30 H 0.09 0.35 -0.11 -0.55 8.47 8.25 3dreA1 MET 30 HA 0.03 0.04 0.37 -0.75 4.52 4.21 3dreA1 MET 30 HB2 0.02 0.03 -0.07 -0.04 2.15 2.09 3dreA1 MET 30 HB3 0.01 -0.03 0.09 -0.04 2.03 2.05 3dreA1 MET 30 HG2 -0.06 -0.09 -0.04 -0.04 2.63 2.40 3dreA1 MET 30 HG3 -0.06 0.08 0.01 -0.04 2.56 2.55 3dreA1 MET 30 HE3 -0.08 0.05 -0.16 -0.04 2.10 1.88 3dreA1 ALA 31 H 0.01 0.11 -0.22 -0.55 8.40 7.75 3dreA1 ALA 31 HA -0.06 0.06 0.33 -0.75 4.34 3.92 3dreA1 ALA 31 HB3 -0.02 0.03 -0.00 -0.04 1.41 1.37 3dreA1 LYS 32 H 0.02 0.25 -0.47 -0.55 8.42 7.67 3dreA1 LYS 32 HA 0.02 0.06 0.41 -0.75 4.32 4.06 3dreA1 LYS 32 HB2 -0.01 -0.01 0.01 -0.04 1.87 1.82 3dreA1 LYS 32 HB3 0.05 0.13 0.11 -0.04 1.79 2.04 3dreA1 LYS 32 HG2 0.06 0.00 -0.24 -0.04 1.46 1.23 3dreA1 LYS 32 HG3 0.03 -0.03 0.02 -0.04 1.46 1.43 3dreA1 LYS 32 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 3dreA1 LYS 32 HD3 0.11 -0.01 -0.05 -0.04 1.68 1.68 3dreA1 LYS 32 HE2 0.07 -0.01 -0.05 -0.04 2.99 2.95 3dreA1 LYS 32 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 3dreA1 VAL 33 H 0.04 0.34 -0.24 -0.55 8.24 7.83 3dreA1 VAL 33 HA 0.05 0.13 0.80 -0.75 4.13 4.36 3dreA1 VAL 33 HB 0.05 0.08 0.11 -0.04 2.12 2.32 3dreA1 VAL 33 HG13 0.05 -0.02 -0.01 -0.04 0.97 0.94 3dreA1 VAL 33 HG23 0.08 -0.02 -0.14 -0.04 0.95 0.83 3dreA1 LEU 34 H 0.03 0.54 -0.00 -0.55 8.37 8.39 3dreA1 LEU 34 HA 0.09 -0.05 0.50 -0.75 4.35 4.14 3dreA1 LEU 34 HB2 0.01 0.02 0.05 -0.04 1.64 1.67 3dreA1 LEU 34 HB3 -0.01 0.04 0.13 -0.04 1.64 1.75 3dreA1 LEU 34 HG 0.27 0.03 -0.23 -0.04 1.64 1.67 3dreA1 LEU 34 HD13 0.16 -0.03 -0.11 -0.04 0.93 0.91 3dreA1 LEU 34 HD23 -0.20 -0.01 -0.08 -0.04 0.89 0.57 3dreA1 THR 35 H 0.10 0.20 0.27 -0.55 8.28 8.30 3dreA1 THR 35 HA 0.11 0.27 0.53 -0.75 4.39 4.54 3dreA1 THR 35 HB 0.00 0.01 0.17 -0.04 4.32 4.45 3dreA1 THR 35 HG23 0.04 0.11 0.03 -0.04 1.22 1.35 3dreA1 PRO 36 HA -1.03 0.13 0.42 -0.51 4.44 3.45 3dreA1 PRO 36 HB2 -0.26 -0.02 0.06 -0.04 2.28 2.02 3dreA1 PRO 36 HB3 -0.58 0.04 0.08 -0.04 2.02 1.52 3dreA1 PRO 36 HG2 -0.26 0.05 0.09 -0.04 2.03 1.87 3dreA1 PRO 36 HG3 -0.82 0.13 0.07 -0.04 2.03 1.37 3dreA1 PRO 36 HD2 -0.11 0.06 0.22 -0.04 3.68 3.82 3dreA1 PRO 36 HD3 -0.04 0.26 0.21 -0.04 3.65 4.04 3dreA1 GLU 37 H -0.07 0.13 -0.23 -0.55 8.60 7.89 3dreA1 GLU 37 HA -0.03 0.09 0.40 -0.75 4.29 4.00 3dreA1 GLU 37 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.10 3dreA1 GLU 37 HB3 -0.00 0.05 -0.05 -0.04 1.99 1.95 3dreA1 GLU 37 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 3dreA1 GLU 37 HG3 -0.03 0.02 0.02 -0.04 2.34 2.31 3dreA1 LEU 38 H 0.05 0.09 -0.13 -0.55 8.37 7.83 3dreA1 LEU 38 HA 0.04 0.05 0.39 -0.75 4.35 4.08 3dreA1 LEU 38 HB2 0.06 0.03 0.15 -0.04 1.64 1.84 3dreA1 LEU 38 HB3 0.11 0.06 0.12 -0.04 1.64 1.89 3dreA1 LEU 38 HG 0.08 -0.05 -0.21 -0.04 1.64 1.42 3dreA1 LEU 38 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 3dreA1 LEU 38 HD23 0.05 0.02 -0.11 -0.04 0.89 0.81 3dreA1 TYR 39 H 0.24 0.52 -0.33 -0.55 8.29 8.17 3dreA1 TYR 39 HA 0.08 -0.00 0.38 -0.75 4.56 4.26 3dreA1 TYR 39 HB2 0.38 0.08 -0.01 -0.04 3.06 3.48 3dreA1 TYR 39 HB3 0.21 0.10 0.05 -0.04 2.98 3.29 3dreA1 TYR 39 HD2 0.09 -0.02 -0.13 -0.04 7.15 7.06 3dreA1 TYR 39 HE2 -0.01 -0.01 -0.13 -0.04 6.85 6.66 3dreA1 ALA 40 H 0.10 0.44 -0.15 -0.55 8.40 8.25 3dreA1 ALA 40 HA -0.03 0.03 0.44 -0.75 4.34 4.02 3dreA1 ALA 40 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 3dreA1 GLU 41 H 0.00 0.34 -0.33 -0.55 8.60 8.07 3dreA1 GLU 41 HA -0.01 0.07 0.52 -0.75 4.29 4.11 3dreA1 GLU 41 HB2 0.01 0.08 0.14 -0.04 2.09 2.28 3dreA1 GLU 41 HB3 0.00 -0.05 0.01 -0.04 1.99 1.91 3dreA1 GLU 41 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.26 3dreA1 GLU 41 HG3 0.01 0.29 0.04 -0.04 2.34 2.64 3dreA1 LEU 42 H -0.03 0.44 -0.05 -0.55 8.37 8.19 3dreA1 LEU 42 HA 0.01 0.18 0.94 -0.75 4.35 4.73 3dreA1 LEU 42 HB2 0.07 0.09 0.07 -0.04 1.64 1.82 3dreA1 LEU 42 HB3 0.28 -0.08 0.09 -0.04 1.64 1.88 3dreA1 LEU 42 HG 0.05 0.05 -0.02 -0.04 1.64 1.68 3dreA1 LEU 42 HD13 0.16 -0.03 -0.06 -0.04 0.93 0.96 3dreA1 LEU 42 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 3dreA1 ARG 43 H -0.21 0.57 -0.01 -0.55 8.46 8.26 3dreA1 ARG 43 HA -0.20 -0.11 0.40 -0.75 4.34 3.67 3dreA1 ARG 43 HB2 -0.43 -0.07 0.08 -0.04 1.90 1.44 3dreA1 ARG 43 HB3 -0.97 0.17 0.14 -0.04 1.80 1.10 3dreA1 ARG 43 HG2 -0.19 0.10 0.05 -0.04 1.67 1.58 3dreA1 ARG 43 HG3 -0.13 0.01 -0.28 -0.04 1.67 1.23 3dreA1 ARG 43 HD2 -0.10 -0.01 -0.10 -0.04 3.22 2.97 3dreA1 ARG 43 HD3 -0.23 -0.04 -0.09 -0.04 3.22 2.82 3dreA1 ALA 44 H -0.05 0.13 -0.44 -0.55 8.40 7.49 3dreA1 ALA 44 HA -0.02 0.13 0.60 -0.75 4.34 4.28 3dreA1 ALA 44 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 3dreA1 LYS 45 H 0.02 0.24 -0.19 -0.55 8.42 7.92 3dreA1 LYS 45 HA -0.01 0.03 0.40 -0.75 4.32 3.98 3dreA1 LYS 45 HB2 -0.02 0.11 0.13 -0.04 1.87 2.04 3dreA1 LYS 45 HB3 -0.22 -0.06 0.06 -0.04 1.79 1.54 3dreA1 LYS 45 HG2 -0.07 -0.03 0.06 -0.04 1.46 1.39 3dreA1 LYS 45 HG3 -0.04 0.01 0.15 -0.04 1.46 1.54 3dreA1 LYS 45 HD2 -0.14 -0.03 0.12 -0.04 1.69 1.60 3dreA1 LYS 45 HD3 -0.22 -0.01 0.09 -0.04 1.68 1.51 3dreA1 LYS 45 HE2 -0.04 0.16 0.08 -0.04 2.99 3.14 3dreA1 LYS 45 HE3 -0.07 -0.04 0.05 -0.04 2.99 2.89 3dreA1 SER 46 H -0.01 0.26 0.22 -0.55 8.46 8.38 3dreA1 SER 46 HA 0.19 0.19 0.66 -0.75 4.49 4.77 3dreA1 SER 46 HB2 0.06 0.11 -0.24 -0.04 3.95 3.84 3dreA1 SER 46 HB3 0.05 -0.03 -0.06 -0.04 3.93 3.85 3dreA1 THR 47 H 0.20 0.39 0.13 -0.55 8.28 8.45 3dreA1 THR 47 HA 0.06 0.19 0.66 -0.75 4.39 4.54 3dreA1 THR 47 HB 0.29 0.15 0.04 -0.04 4.32 4.76 3dreA1 THR 47 HG23 0.19 -0.20 -0.06 -0.04 1.22 1.11 3dreA1 PRO 48 HA 0.06 0.18 0.44 -0.51 4.44 4.60 3dreA1 PRO 48 HB2 0.06 -0.04 0.05 -0.04 2.28 2.30 3dreA1 PRO 48 HB3 0.04 0.10 0.10 -0.04 2.02 2.22 3dreA1 PRO 48 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 3dreA1 PRO 48 HG3 0.03 0.13 0.09 -0.04 2.03 2.23 3dreA1 PRO 48 HD2 0.06 -0.05 0.20 -0.04 3.68 3.85 3dreA1 PRO 48 HD3 0.04 0.19 0.22 -0.04 3.65 4.06 3dreA1 SER 49 H 0.13 -0.05 -0.31 -0.55 8.46 7.69 3dreA1 SER 49 HA 0.13 0.24 0.65 -0.75 4.49 4.76 3dreA1 SER 49 HB2 0.23 0.09 0.12 -0.04 3.95 4.35 3dreA1 SER 49 HB3 0.14 -0.03 0.02 -0.04 3.93 4.02 3dreA1 GLY 50 H 0.15 0.49 -0.47 -0.55 8.43 8.05 3dreA1 GLY 50 HA2 0.13 0.12 0.26 -0.51 4.01 4.01 3dreA1 GLY 50 HA3 0.19 0.18 0.56 -0.51 4.01 4.43 3dreA1 PHE 51 H 0.23 -0.11 -0.20 -0.55 8.34 7.70 3dreA1 PHE 51 HA -0.23 0.16 0.51 -0.75 4.62 4.30 3dreA1 PHE 51 HB2 -0.27 -0.02 -0.02 -0.04 3.15 2.80 3dreA1 PHE 51 HB3 0.00 -0.11 0.01 -0.04 3.06 2.92 3dreA1 PHE 51 HD2 -0.64 0.01 -0.07 -0.04 7.28 6.54 3dreA1 PHE 51 HE2 -0.05 0.20 -0.13 -0.04 7.38 7.35 3dreA1 PHE 51 HZ -0.03 0.19 -0.31 -0.04 7.32 7.13 3dreA1 THR 52 H -0.49 0.12 0.24 -0.55 8.28 7.60 3dreA1 THR 52 HA 0.14 0.35 0.97 -0.75 4.39 5.10 3dreA1 THR 52 HB -0.07 0.11 0.20 -0.04 4.32 4.51 3dreA1 THR 52 HG23 -0.00 0.09 -0.03 -0.04 1.22 1.24 3dreA1 LEU 53 H -0.15 0.43 0.13 -0.55 8.37 8.24 3dreA1 LEU 53 HA -0.98 0.04 0.36 -0.75 4.35 3.01 3dreA1 LEU 53 HB2 -0.10 0.11 -0.03 -0.04 1.64 1.58 3dreA1 LEU 53 HB3 -0.18 0.04 0.04 -0.04 1.64 1.50 3dreA1 LEU 53 HG -0.10 0.01 -0.26 -0.04 1.64 1.25 3dreA1 LEU 53 HD13 -0.22 -0.01 -0.02 -0.04 0.93 0.63 3dreA1 LEU 53 HD23 -0.10 0.01 -0.10 -0.04 0.89 0.65 3dreA1 ASP 54 H -0.19 0.17 -0.11 -0.55 8.40 7.72 3dreA1 ASP 54 HA -0.08 0.11 0.37 -0.75 4.63 4.28 3dreA1 ASP 54 HB2 -0.13 -0.05 0.06 -0.04 2.71 2.54 3dreA1 ASP 54 HB3 -0.10 0.05 -0.04 -0.04 2.70 2.57 3dreA1 ASP 55 H -0.42 0.04 -0.40 -0.55 8.40 7.07 3dreA1 ASP 55 HA -0.29 0.11 0.44 -0.75 4.63 4.14 3dreA1 ASP 55 HB2 -1.64 0.07 0.17 -0.04 2.71 1.27 3dreA1 ASP 55 HB3 -1.33 0.07 0.01 -0.04 2.70 1.41 3dreA1 VAL 56 H -0.58 0.42 -0.04 -0.55 8.24 7.49 3dreA1 VAL 56 HA 0.08 0.11 0.46 -0.75 4.13 4.04 3dreA1 VAL 56 HB -0.48 0.10 0.20 -0.04 2.12 1.90 3dreA1 VAL 56 HG13 -0.26 0.03 -0.12 -0.04 0.97 0.57 3dreA1 VAL 56 HG23 -0.20 0.02 0.01 -0.04 0.95 0.73 3dreA1 ILE 57 H -0.20 0.52 -0.13 -0.55 8.25 7.89 3dreA1 ILE 57 HA -0.07 0.18 0.92 -0.75 4.18 4.46 3dreA1 ILE 57 HB -0.09 -0.02 0.09 -0.04 1.89 1.82 3dreA1 ILE 57 HG12 -0.10 0.11 0.02 -0.04 1.49 1.47 3dreA1 ILE 57 HG13 -0.10 0.01 -0.39 -0.04 1.21 0.69 3dreA1 ILE 57 HG23 -0.15 0.03 -0.04 -0.04 0.93 0.73 3dreA1 ILE 57 HD13 -0.09 -0.01 -0.09 -0.04 0.88 0.65 3dreA1 GLN 58 H -0.10 0.40 -0.21 -0.55 8.47 8.02 3dreA1 GLN 58 HA -0.06 -0.00 0.34 -0.75 4.36 3.88 3dreA1 GLN 58 HB2 -0.07 0.18 0.20 -0.04 2.15 2.42 3dreA1 GLN 58 HB3 -0.02 0.06 0.12 -0.04 2.02 2.14 3dreA1 GLN 58 HG2 -0.01 0.02 0.02 -0.04 2.40 2.38 3dreA1 GLN 58 HG3 -0.02 -0.02 -0.10 -0.04 2.39 2.22 3dreA1 GLN 58 HE21 -0.05 0.01 -0.00 -0.04 6.97 6.89 3dreA1 GLN 58 HE22 -0.03 -0.05 0.02 -0.04 7.69 7.59 3dreA1 THR 59 H 0.01 0.19 -0.27 -0.55 8.28 7.66 3dreA1 THR 59 HA 0.01 0.05 0.22 -0.75 4.39 3.91 3dreA1 THR 59 HB 0.03 -0.08 -0.21 -0.04 4.32 4.03 3dreA1 THR 59 HG23 0.03 0.02 -0.01 -0.04 1.22 1.22 3dreA1 GLY 60 H -0.00 0.30 -0.37 -0.55 8.43 7.81 3dreA1 GLY 60 HA2 0.03 -0.07 0.45 -0.51 4.01 3.91 3dreA1 GLY 60 HA3 0.01 0.22 0.41 -0.51 4.01 4.14 3dreA1 VAL 61 H -0.03 0.43 -0.22 -0.55 8.24 7.87 3dreA1 VAL 61 HA -0.07 0.02 0.39 -0.75 4.13 3.72 3dreA1 VAL 61 HB -0.06 0.09 0.13 -0.04 2.12 2.24 3dreA1 VAL 61 HG13 -0.12 -0.02 -0.11 -0.04 0.97 0.67 3dreA1 VAL 61 HG23 -0.16 0.04 -0.10 -0.04 0.95 0.69 3dreA1 ASP 62 H 0.00 0.57 -0.01 -0.55 8.40 8.42 3dreA1 ASP 62 HA 0.01 0.00 0.36 -0.75 4.63 4.25 3dreA1 ASP 62 HB2 -0.00 0.04 0.10 -0.04 2.71 2.80 3dreA1 ASP 62 HB3 -0.01 -0.08 -0.01 -0.04 2.70 2.56 3dreA1 ASN 63 H 0.00 0.54 -0.29 -0.55 8.53 8.24 3dreA1 ASN 63 HA -0.10 0.17 0.86 -0.75 4.76 4.94 3dreA1 ASN 63 HB2 -0.02 0.03 0.13 -0.04 2.88 2.98 3dreA1 ASN 63 HB3 -0.06 -0.12 0.01 -0.04 2.79 2.58 3dreA1 ASN 63 HD21 0.00 0.09 -0.15 -0.04 7.03 6.93 3dreA1 ASN 63 HD22 0.00 0.30 0.06 -0.04 7.74 8.06 3dreA1 PRO 64 HA -0.62 0.05 0.35 -0.51 4.44 3.71 3dreA1 PRO 64 HB2 -0.41 0.15 0.07 -0.04 2.28 2.05 3dreA1 PRO 64 HB3 -1.00 -0.00 0.01 -0.04 2.02 0.99 3dreA1 PRO 64 HG2 -0.32 0.09 0.06 -0.04 2.03 1.82 3dreA1 PRO 64 HG3 -0.27 -0.01 0.07 -0.04 2.03 1.78 3dreA1 PRO 64 HD2 -0.19 0.01 0.27 -0.04 3.68 3.73 3dreA1 PRO 64 HD3 -0.26 0.26 0.06 -0.04 3.65 3.67 3dreA1 GLY 65 H -0.24 -0.04 -0.57 -0.55 8.43 7.03 3dreA1 GLY 65 HA2 -0.12 -0.10 0.27 -0.51 4.01 3.54 3dreA1 GLY 65 HA3 -0.10 0.20 0.63 -0.51 4.01 4.23 3dreA1 HIS 66 H 0.02 0.27 0.25 -0.55 8.41 8.41 3dreA1 HIS 66 HA -0.02 0.16 0.81 -0.75 4.63 4.83 3dreA1 HIS 66 HB2 -0.00 -0.02 0.03 -0.04 3.26 3.22 3dreA1 HIS 66 HB3 0.00 0.06 0.16 -0.04 3.20 3.38 3dreA1 HIS 66 HD2 -0.02 -0.08 -0.13 -0.04 6.97 6.70 3dreA1 HIS 66 HE1 -0.03 -0.04 0.01 -0.04 7.75 7.64 3dreA1 PRO 67 HA 0.09 0.12 0.45 -0.51 4.44 4.60 3dreA1 PRO 67 HB2 0.25 -0.03 0.07 -0.04 2.28 2.53 3dreA1 PRO 67 HB3 0.11 0.04 0.09 -0.04 2.02 2.22 3dreA1 PRO 67 HG2 0.10 0.00 -0.03 -0.04 2.03 2.06 3dreA1 PRO 67 HG3 0.09 0.02 0.05 -0.04 2.03 2.14 3dreA1 PRO 67 HD2 0.22 0.07 0.21 -0.04 3.68 4.14 3dreA1 PRO 67 HD3 0.20 0.15 0.14 -0.04 3.65 4.09 3dreA1 TYR 68 H 0.10 0.10 0.08 -0.55 8.29 8.01 3dreA1 TYR 68 HA 0.00 -0.02 0.39 -0.75 4.56 4.18 3dreA1 TYR 68 HB2 0.00 0.22 -0.14 -0.04 3.06 3.11 3dreA1 TYR 68 HB3 0.00 0.00 0.15 -0.04 2.98 3.10 3dreA1 TYR 68 HD2 -0.00 -0.03 -0.07 -0.04 7.15 7.01 3dreA1 TYR 68 HE2 -0.00 -0.01 -0.00 -0.04 6.85 6.79 3dreA1 ILE 69 H 0.19 0.00 0.33 -0.55 8.25 8.22 3dreA1 ILE 69 HA 0.06 0.09 0.82 -0.75 4.18 4.39 3dreA1 ILE 69 HB 0.06 0.06 0.06 -0.04 1.89 2.03 3dreA1 ILE 69 HG12 0.07 0.01 -0.11 -0.04 1.49 1.42 3dreA1 ILE 69 HG13 0.04 -0.05 0.01 -0.04 1.21 1.17 3dreA1 ILE 69 HG23 0.10 -0.02 -0.01 -0.04 0.93 0.96 3dreA1 ILE 69 HD13 0.07 -0.05 0.17 -0.04 0.88 1.02 3dreA1 MET 70 H -0.01 0.07 0.15 -0.55 8.47 8.14 3dreA1 MET 70 HA -0.02 0.33 0.75 -0.75 4.52 4.83 3dreA1 MET 70 HB2 -0.35 -0.06 -0.00 -0.04 2.15 1.69 3dreA1 MET 70 HB3 -0.24 -0.09 0.08 -0.04 2.03 1.73 3dreA1 MET 70 HG2 -0.10 0.15 -0.19 -0.04 2.63 2.45 3dreA1 MET 70 HG3 -0.11 -0.00 -0.05 -0.04 2.56 2.36 3dreA1 MET 70 HE3 -0.18 -0.00 -0.06 -0.04 2.10 1.82 3dreA1 THR 71 H -0.01 0.25 0.38 -0.55 8.28 8.35 3dreA1 THR 71 HA 0.08 0.20 0.81 -0.75 4.39 4.72 3dreA1 THR 71 HB 0.05 -0.14 0.15 -0.04 4.32 4.34 3dreA1 THR 71 HG23 0.05 0.03 -0.02 -0.04 1.22 1.23 3dreA1 VAL 72 H 0.11 0.14 0.17 -0.55 8.24 8.11 3dreA1 VAL 72 HA 0.27 0.12 0.55 -0.75 4.13 4.32 3dreA1 VAL 72 HB 0.11 -0.02 0.18 -0.04 2.12 2.34 3dreA1 VAL 72 HG13 0.14 0.01 -0.03 -0.04 0.97 1.04 3dreA1 VAL 72 HG23 0.08 -0.00 0.05 -0.04 0.95 1.04 3dreA1 GLY 73 H 0.07 0.08 0.01 -0.55 8.43 8.05 3dreA1 GLY 73 HA2 0.04 0.10 0.21 -0.51 4.01 3.85 3dreA1 GLY 73 HA3 0.05 0.05 0.40 -0.51 4.01 4.00 3dreA1 CYS 74 H 0.09 0.14 -0.11 -0.55 8.50 8.07 3dreA1 CYS 74 HA 0.04 0.25 0.61 -0.75 4.58 4.72 3dreA1 CYS 74 HB2 -0.04 0.05 -0.05 -0.04 2.97 2.89 3dreA1 CYS 74 HB3 -0.03 0.09 -0.20 -0.04 2.97 2.80 3dreA1 VAL 75 H 0.14 0.64 0.35 -0.55 8.24 8.82 3dreA1 VAL 75 HA 0.16 0.19 0.92 -0.75 4.13 4.65 3dreA1 VAL 75 HB 0.09 0.05 0.06 -0.04 2.12 2.28 3dreA1 VAL 75 HG13 0.09 -0.04 -0.25 -0.04 0.97 0.74 3dreA1 VAL 75 HG23 0.20 0.00 -0.13 -0.04 0.95 0.98 3dreA1 ALA 76 H -0.03 0.63 0.32 -0.55 8.40 8.77 3dreA1 ALA 76 HA 0.02 0.06 0.76 -0.75 4.34 4.43 3dreA1 ALA 76 HB3 -0.64 0.02 0.03 -0.04 1.41 0.78 3dreA1 GLY 77 H -0.53 0.09 0.14 -0.55 8.43 7.58 3dreA1 GLY 77 HA2 -0.67 0.24 0.72 -0.51 4.01 3.79 3dreA1 GLY 77 HA3 -2.59 0.06 0.26 -0.51 4.01 1.23 3dreA1 ASP 78 H -0.25 0.20 0.07 -0.55 8.40 7.87 3dreA1 ASP 78 HA -0.02 0.15 0.45 -0.75 4.63 4.46 3dreA1 ASP 78 HB2 0.05 -0.03 0.12 -0.04 2.71 2.81 3dreA1 ASP 78 HB3 0.02 0.25 0.04 -0.04 2.70 2.97 3dreA1 GLU 79 H 0.06 0.26 0.11 -0.55 8.60 8.48 3dreA1 GLU 79 HA 0.11 0.14 0.36 -0.75 4.29 4.15 3dreA1 GLU 79 HB2 0.09 0.05 0.09 -0.04 2.09 2.29 3dreA1 GLU 79 HB3 0.07 -0.01 0.09 -0.04 1.99 2.11 3dreA1 GLU 79 HG2 0.07 0.01 -0.18 -0.04 2.34 2.21 3dreA1 GLU 79 HG3 0.09 0.02 0.01 -0.04 2.34 2.41 3dreA1 GLU 80 H 0.06 0.07 -0.17 -0.55 8.60 8.01 3dreA1 GLU 80 HA 0.07 0.16 0.43 -0.75 4.29 4.19 3dreA1 GLU 80 HB2 0.07 -0.07 0.05 -0.04 2.09 2.10 3dreA1 GLU 80 HB3 0.05 0.06 0.07 -0.04 1.99 2.13 3dreA1 GLU 80 HG2 0.04 0.09 0.06 -0.04 2.34 2.50 3dreA1 GLU 80 HG3 0.04 0.07 0.03 -0.04 2.34 2.44 3dreA1 SER 81 H 0.05 0.18 -0.43 -0.55 8.46 7.72 3dreA1 SER 81 HA 0.38 0.06 0.29 -0.75 4.49 4.46 3dreA1 SER 81 HB2 -0.17 0.21 0.14 -0.04 3.95 4.09 3dreA1 SER 81 HB3 0.23 0.14 0.01 -0.04 3.93 4.26 3dreA1 TYR 82 H -0.01 0.28 -0.32 -0.55 8.29 7.69 3dreA1 TYR 82 HA -0.07 0.07 0.28 -0.75 4.56 4.09 3dreA1 TYR 82 HB2 -0.08 0.12 0.04 -0.04 3.06 3.10 3dreA1 TYR 82 HB3 -0.07 0.03 -0.06 -0.04 2.98 2.84 3dreA1 TYR 82 HD2 -0.34 0.00 -0.03 -0.04 7.15 6.74 3dreA1 TYR 82 HE2 -0.37 0.03 -0.10 -0.04 6.85 6.38 3dreA1 GLU 83 H 0.14 0.26 -0.34 -0.55 8.60 8.11 3dreA1 GLU 83 HA 0.10 0.14 0.68 -0.75 4.29 4.46 3dreA1 GLU 83 HB2 0.06 -0.03 0.07 -0.04 2.09 2.15 3dreA1 GLU 83 HB3 0.04 0.01 0.19 -0.04 1.99 2.19 3dreA1 GLU 83 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.29 3dreA1 GLU 83 HG3 0.01 0.02 -0.16 -0.04 2.34 2.17 3dreA1 VAL 84 H 0.01 0.53 0.12 -0.55 8.24 8.35 3dreA1 VAL 84 HA -0.17 0.07 0.37 -0.75 4.13 3.65 3dreA1 VAL 84 HB -0.28 -0.05 -0.02 -0.04 2.12 1.73 3dreA1 VAL 84 HG13 -0.93 0.01 -0.21 -0.04 0.97 -0.20 3dreA1 VAL 84 HG23 -0.09 0.00 0.03 -0.04 0.95 0.85 3dreA1 PHE 85 H 0.20 0.53 -0.34 -0.55 8.34 8.18 3dreA1 PHE 85 HA 0.05 0.20 0.88 -0.75 4.62 4.99 3dreA1 PHE 85 HB2 0.21 0.14 0.06 -0.04 3.15 3.52 3dreA1 PHE 85 HB3 -0.12 -0.08 0.14 -0.04 3.06 2.96 3dreA1 PHE 85 HD2 0.08 0.01 -0.03 -0.04 7.28 7.29 3dreA1 PHE 85 HE2 0.03 0.10 -0.14 -0.04 7.38 7.33 3dreA1 PHE 85 HZ -0.02 0.14 -0.21 -0.04 7.32 7.19 3dreA1 LYS 86 H 0.14 0.52 -0.41 -0.55 8.42 8.12 3dreA1 LYS 86 HA 0.37 0.05 0.45 -0.75 4.32 4.43 3dreA1 LYS 86 HB2 0.14 -0.07 0.12 -0.04 1.87 2.02 3dreA1 LYS 86 HB3 0.15 0.22 0.28 -0.04 1.79 2.40 3dreA1 LYS 86 HG2 0.05 0.29 0.11 -0.04 1.46 1.87 3dreA1 LYS 86 HG3 0.07 -0.11 -0.07 -0.04 1.46 1.31 3dreA1 LYS 86 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 3dreA1 LYS 86 HD3 0.04 -0.04 -0.06 -0.04 1.68 1.58 3dreA1 LYS 86 HE2 0.06 0.02 0.07 -0.04 2.99 3.10 3dreA1 LYS 86 HE3 0.02 0.01 0.06 -0.04 2.99 3.04 3dreA1 ASP 87 H 0.10 0.16 -0.31 -0.55 8.40 7.80 3dreA1 ASP 87 HA 0.08 0.11 0.44 -0.75 4.63 4.50 3dreA1 ASP 87 HB2 0.06 0.01 -0.00 -0.04 2.71 2.73 3dreA1 ASP 87 HB3 0.05 0.03 0.06 -0.04 2.70 2.80 3dreA1 LEU 88 H 0.09 0.29 -0.46 -0.55 8.37 7.73 3dreA1 LEU 88 HA 0.00 0.17 0.65 -0.75 4.35 4.41 3dreA1 LEU 88 HB2 -0.03 -0.05 -0.03 -0.04 1.64 1.48 3dreA1 LEU 88 HB3 -0.26 0.11 0.11 -0.04 1.64 1.56 3dreA1 LEU 88 HG -0.22 -0.03 -0.07 -0.04 1.64 1.28 3dreA1 LEU 88 HD13 -0.56 -0.01 -0.27 -0.04 0.93 0.05 3dreA1 LEU 88 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.74 3dreA1 PHE 89 H 0.10 0.46 0.10 -0.55 8.34 8.45 3dreA1 PHE 89 HA 0.13 0.04 0.35 -0.75 4.62 4.39 3dreA1 PHE 89 HB2 0.23 0.06 0.10 -0.04 3.15 3.51 3dreA1 PHE 89 HB3 0.31 -0.02 -0.05 -0.04 3.06 3.25 3dreA1 PHE 89 HD2 0.17 0.03 -0.18 -0.04 7.28 7.26 3dreA1 PHE 89 HE2 0.02 -0.01 -0.30 -0.04 7.38 7.05 3dreA1 PHE 89 HZ -0.12 0.12 -0.32 -0.04 7.32 6.96 3dreA1 ASP 90 H 0.25 0.71 0.02 -0.55 8.40 8.84 3dreA1 ASP 90 HA 0.22 -0.01 0.32 -0.75 4.63 4.40 3dreA1 ASP 90 HB2 0.12 0.12 0.13 -0.04 2.71 3.04 3dreA1 ASP 90 HB3 0.11 -0.06 -0.01 -0.04 2.70 2.69 3dreA1 PRO 91 HA 0.09 0.04 0.45 -0.51 4.44 4.50 3dreA1 PRO 91 HB2 0.07 0.04 -0.03 -0.04 2.28 2.33 3dreA1 PRO 91 HB3 0.07 -0.01 0.07 -0.04 2.02 2.11 3dreA1 PRO 91 HG2 0.07 0.14 -0.01 -0.04 2.03 2.20 3dreA1 PRO 91 HG3 0.06 0.11 0.07 -0.04 2.03 2.24 3dreA1 PRO 91 HD2 0.11 0.01 -0.55 -0.04 3.68 3.21 3dreA1 PRO 91 HD3 0.08 0.06 0.02 -0.04 3.65 3.77 3dreA1 ILE 92 H 0.12 0.35 -0.42 -0.55 8.25 7.76 3dreA1 ILE 92 HA 0.07 0.03 0.38 -0.75 4.18 3.91 3dreA1 ILE 92 HB 0.18 0.13 0.14 -0.04 1.89 2.30 3dreA1 ILE 92 HG12 0.12 -0.01 -0.18 -0.04 1.49 1.38 3dreA1 ILE 92 HG13 0.08 0.23 0.01 -0.04 1.21 1.49 3dreA1 ILE 92 HG23 0.06 -0.04 -0.17 -0.04 0.93 0.74 3dreA1 ILE 92 HD13 0.03 -0.04 -0.19 -0.04 0.88 0.64 3dreA1 ILE 93 H 0.18 0.78 -0.03 -0.55 8.25 8.63 3dreA1 ILE 93 HA 0.17 -0.03 0.35 -0.75 4.18 3.91 3dreA1 ILE 93 HB 0.20 0.11 0.08 -0.04 1.89 2.25 3dreA1 ILE 93 HG12 0.16 -0.02 -0.02 -0.04 1.49 1.57 3dreA1 ILE 93 HG13 0.26 0.07 -0.01 -0.04 1.21 1.49 3dreA1 ILE 93 HG23 0.19 0.01 -0.22 -0.04 0.93 0.88 3dreA1 ILE 93 HD13 0.05 -0.03 -0.12 -0.04 0.88 0.74 3dreA1 GLU 94 H 0.13 0.62 -0.12 -0.55 8.60 8.69 3dreA1 GLU 94 HA 0.17 0.20 0.31 -0.75 4.29 4.22 3dreA1 GLU 94 HB2 0.10 0.07 0.07 -0.04 2.09 2.29 3dreA1 GLU 94 HB3 0.08 0.03 0.04 -0.04 1.99 2.09 3dreA1 GLU 94 HG2 0.07 -0.14 -0.20 -0.04 2.34 2.03 3dreA1 GLU 94 HG3 0.07 0.15 -0.50 -0.04 2.34 2.02 3dreA1 ASP 95 H 0.06 0.55 -0.28 -0.55 8.40 8.18 3dreA1 ASP 95 HA 0.06 -0.02 0.43 -0.75 4.63 4.35 3dreA1 ASP 95 HB2 0.09 0.15 0.14 -0.04 2.71 3.05 3dreA1 ASP 95 HB3 0.02 0.03 0.11 -0.04 2.70 2.82 3dreA1 ARG 96 H -0.19 0.68 -0.01 -0.55 8.46 8.39 3dreA1 ARG 96 HA -0.23 0.03 0.47 -0.75 4.34 3.85 3dreA1 ARG 96 HB2 -0.61 -0.06 0.06 -0.04 1.90 1.25 3dreA1 ARG 96 HB3 -0.35 0.07 0.06 -0.04 1.80 1.54 3dreA1 ARG 96 HG2 -0.36 -0.13 -0.12 -0.04 1.67 1.01 3dreA1 ARG 96 HG3 -0.87 0.07 -0.21 -0.04 1.67 0.62 3dreA1 ARG 96 HD2 -0.15 0.05 0.11 -0.04 3.22 3.19 3dreA1 ARG 96 HD3 -0.15 -0.08 -0.02 -0.04 3.22 2.93 3dreA1 HIS 97 H 0.02 0.56 -0.25 -0.55 8.41 8.20 3dreA1 HIS 97 HA 0.02 0.20 0.96 -0.75 4.63 5.07 3dreA1 HIS 97 HB2 0.03 0.10 0.13 -0.04 3.26 3.48 3dreA1 HIS 97 HB3 -0.01 -0.02 0.20 -0.04 3.20 3.34 3dreA1 HIS 97 HD2 -0.05 0.01 0.02 -0.04 6.97 6.90 3dreA1 HIS 97 HE1 -0.06 0.28 0.01 -0.04 7.75 7.93 3dreA1 GLY 98 H 0.05 0.28 -0.39 -0.55 8.43 7.82 3dreA1 GLY 98 HA2 0.08 0.03 0.31 -0.51 4.01 3.91 3dreA1 GLY 98 HA3 0.11 -0.00 0.35 -0.51 4.01 3.96 3dreA1 GLY 99 H 0.10 0.65 0.06 -0.55 8.43 8.70 3dreA1 GLY 99 HA2 0.08 -0.04 0.23 -0.51 4.01 3.77 3dreA1 GLY 99 HA3 0.07 0.01 0.44 -0.51 4.01 4.03 3dreA1 TYR 100 H 0.25 0.22 -0.28 -0.55 8.29 7.92 3dreA1 TYR 100 HA 0.04 -0.00 0.42 -0.75 4.56 4.27 3dreA1 TYR 100 HB2 0.08 0.21 0.03 -0.04 3.06 3.34 3dreA1 TYR 100 HB3 0.07 -0.05 -0.08 -0.04 2.98 2.88 3dreA1 TYR 100 HD2 -0.02 0.00 -0.17 -0.04 7.15 6.92 3dreA1 TYR 100 HE2 -0.28 0.03 -0.14 -0.04 6.85 6.41 3dreA1 LYS 101 H -0.29 0.08 0.22 -0.55 8.42 7.87 3dreA1 LYS 101 HA -0.01 0.21 0.59 -0.75 4.32 4.36 3dreA1 LYS 101 HB2 -0.14 -0.09 0.10 -0.04 1.87 1.69 3dreA1 LYS 101 HB3 -0.07 -0.06 0.10 -0.04 1.79 1.72 3dreA1 LYS 101 HG2 -0.05 0.26 0.11 -0.04 1.46 1.74 3dreA1 LYS 101 HG3 -0.05 -0.04 0.04 -0.04 1.46 1.37 3dreA1 LYS 101 HD2 -0.01 -0.07 0.01 -0.04 1.69 1.58 3dreA1 LYS 101 HD3 0.01 0.05 -0.15 -0.04 1.68 1.54 3dreA1 LYS 101 HE2 0.01 0.13 0.01 -0.04 2.99 3.10 3dreA1 LYS 101 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 3dreA1 PRO 102 HA -0.05 0.10 0.37 -0.51 4.44 4.35 3dreA1 PRO 102 HB2 -0.07 0.01 0.00 -0.04 2.28 2.17 3dreA1 PRO 102 HB3 -0.05 0.02 0.08 -0.04 2.02 2.03 3dreA1 PRO 102 HG2 0.01 0.04 0.04 -0.04 2.03 2.07 3dreA1 PRO 102 HG3 0.06 0.05 0.03 -0.04 2.03 2.13 3dreA1 PRO 102 HD2 -0.02 0.07 0.17 -0.04 3.68 3.86 3dreA1 PRO 102 HD3 0.02 0.21 0.18 -0.04 3.65 4.03 3dreA1 SER 103 H -0.12 0.01 -0.41 -0.55 8.46 7.39 3dreA1 SER 103 HA -0.18 0.17 0.70 -0.75 4.49 4.43 3dreA1 SER 103 HB2 -0.08 0.00 0.08 -0.04 3.95 3.91 3dreA1 SER 103 HB3 -0.09 -0.03 0.00 -0.04 3.93 3.77 3dreA1 ASP 104 H -0.22 0.37 -0.28 -0.55 8.40 7.72 3dreA1 ASP 104 HA -0.14 0.02 0.48 -0.75 4.63 4.24 3dreA1 ASP 104 HB2 -1.15 0.18 0.07 -0.04 2.71 1.76 3dreA1 ASP 104 HB3 -0.51 0.05 0.06 -0.04 2.70 2.25 3dreA1 GLU 105 H -0.01 0.12 0.21 -0.55 8.60 8.37 3dreA1 GLU 105 HA 0.12 0.24 0.99 -0.75 4.29 4.89 3dreA1 GLU 105 HB2 0.02 0.01 -0.03 -0.04 2.09 2.05 3dreA1 GLU 105 HB3 0.03 -0.08 0.07 -0.04 1.99 1.96 3dreA1 GLU 105 HG2 0.05 0.20 -0.04 -0.04 2.34 2.52 3dreA1 GLU 105 HG3 0.04 -0.07 0.01 -0.04 2.34 2.28 3dreA1 HIS 106 H 0.11 0.87 0.37 -0.55 8.41 9.21 3dreA1 HIS 106 HA 0.06 0.10 0.92 -0.75 4.63 4.95 3dreA1 HIS 106 HB2 -0.14 0.14 -0.13 -0.04 3.26 3.10 3dreA1 HIS 106 HB3 -0.18 -0.07 -0.16 -0.04 3.20 2.76 3dreA1 HIS 106 HD2 0.05 -0.08 -0.29 -0.04 6.97 6.60 3dreA1 HIS 106 HE1 0.03 0.35 0.07 -0.04 7.75 8.15 3dreA1 LYS 107 H -0.39 0.17 0.01 -0.55 8.42 7.66 3dreA1 LYS 107 HA 0.02 0.17 0.89 -0.75 4.32 4.64 3dreA1 LYS 107 HB2 -0.10 -0.04 0.04 -0.04 1.87 1.73 3dreA1 LYS 107 HB3 -0.02 0.01 -0.07 -0.04 1.79 1.67 3dreA1 LYS 107 HG2 0.02 0.04 -0.10 -0.04 1.46 1.38 3dreA1 LYS 107 HG3 -0.02 0.04 -0.25 -0.04 1.46 1.18 3dreA1 LYS 107 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.59 3dreA1 LYS 107 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 3dreA1 LYS 107 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 3dreA1 LYS 107 HE3 -0.00 0.04 -0.06 -0.04 2.99 2.93 3dreA1 THR 108 H 0.14 0.23 0.14 -0.55 8.28 8.25 3dreA1 THR 108 HA 0.15 0.08 0.76 -0.75 4.39 4.63 3dreA1 THR 108 HB 0.09 0.02 0.11 -0.04 4.32 4.49 3dreA1 THR 108 HG23 0.22 -0.01 -0.10 -0.04 1.22 1.29 3dreA1 ASP 109 H 0.16 0.06 0.14 -0.55 8.40 8.21 3dreA1 ASP 109 HA 0.08 0.21 0.75 -0.75 4.63 4.92 3dreA1 ASP 109 HB2 0.07 0.15 -0.12 -0.04 2.71 2.76 3dreA1 ASP 109 HB3 0.11 -0.24 0.18 -0.04 2.70 2.71 3dreA1 LEU 110 H 0.08 0.25 -0.01 -0.55 8.37 8.15 3dreA1 LEU 110 HA 0.20 0.20 0.82 -0.75 4.35 4.82 3dreA1 LEU 110 HB2 0.04 0.03 0.07 -0.04 1.64 1.74 3dreA1 LEU 110 HB3 -0.01 0.06 0.20 -0.04 1.64 1.85 3dreA1 LEU 110 HG 0.20 -0.16 -0.21 -0.04 1.64 1.43 3dreA1 LEU 110 HD13 0.10 0.03 -0.03 -0.04 0.93 0.99 3dreA1 LEU 110 HD23 0.26 0.04 -0.02 -0.04 0.89 1.12 3dreA1 ASN 111 H 0.11 0.09 -0.33 -0.55 8.53 7.85 3dreA1 ASN 111 HA -0.02 0.26 0.79 -0.75 4.76 5.04 3dreA1 ASN 111 HB2 0.02 0.06 0.03 -0.04 2.88 2.95 3dreA1 ASN 111 HB3 0.06 -0.02 0.14 -0.04 2.79 2.93 3dreA1 ASN 111 HD21 0.02 0.05 -0.04 -0.04 7.03 7.02 3dreA1 ASN 111 HD22 0.02 0.04 -0.01 -0.04 7.74 7.75 3dreA1 PRO 112 HA 0.32 0.06 0.31 -0.51 4.44 4.62 3dreA1 PRO 112 HB2 0.03 0.06 -0.03 -0.04 2.28 2.30 3dreA1 PRO 112 HB3 -0.19 0.05 -0.06 -0.04 2.02 1.78 3dreA1 PRO 112 HG2 -0.04 -0.00 0.07 -0.04 2.03 2.02 3dreA1 PRO 112 HG3 -0.12 0.08 0.11 -0.04 2.03 2.05 3dreA1 PRO 112 HD2 -0.08 0.11 0.31 -0.04 3.68 3.98 3dreA1 PRO 112 HD3 -0.27 0.24 0.05 -0.04 3.65 3.63 3dreA1 ASP 113 H 0.04 0.06 -0.41 -0.55 8.40 7.53 3dreA1 ASP 113 HA 0.05 0.12 0.37 -0.75 4.63 4.42 3dreA1 ASP 113 HB2 0.03 -0.04 -0.01 -0.04 2.71 2.65 3dreA1 ASP 113 HB3 0.03 0.05 0.01 -0.04 2.70 2.75 3dreA1 ASN 114 H 0.10 0.40 -0.29 -0.55 8.53 8.19 3dreA1 ASN 114 HA 0.05 0.10 0.43 -0.75 4.76 4.59 3dreA1 ASN 114 HB2 0.10 0.04 0.03 -0.04 2.88 3.02 3dreA1 ASN 114 HB3 0.06 -0.03 0.06 -0.04 2.79 2.84 3dreA1 ASN 114 HD21 0.04 0.01 0.00 -0.04 7.03 7.04 3dreA1 ASN 114 HD22 0.07 -0.08 0.01 -0.04 7.74 7.70 3dreA1 LEU 115 H 0.13 0.37 -0.47 -0.55 8.37 7.85 3dreA1 LEU 115 HA 0.03 0.01 0.49 -0.75 4.35 4.13 3dreA1 LEU 115 HB2 0.13 -0.10 0.03 -0.04 1.64 1.65 3dreA1 LEU 115 HB3 0.14 0.17 0.08 -0.04 1.64 1.99 3dreA1 LEU 115 HG 0.02 0.09 -0.41 -0.04 1.64 1.29 3dreA1 LEU 115 HD13 -0.10 -0.02 -0.12 -0.04 0.93 0.65 3dreA1 LEU 115 HD23 0.05 -0.04 -0.13 -0.04 0.89 0.73 3dreA1 GLN 116 H 0.01 0.13 0.10 -0.55 8.47 8.16 3dreA1 GLN 116 HA 0.03 0.17 0.88 -0.75 4.36 4.68 3dreA1 GLN 116 HB2 0.01 -0.02 0.16 -0.04 2.15 2.26 3dreA1 GLN 116 HB3 0.01 -0.03 -0.00 -0.04 2.02 1.96 3dreA1 GLN 116 HG2 0.02 0.10 -0.10 -0.04 2.40 2.38 3dreA1 GLN 116 HG3 0.02 -0.02 -0.01 -0.04 2.39 2.34 3dreA1 GLN 116 HE21 0.03 -0.02 -0.08 -0.04 6.97 6.85 3dreA1 GLN 116 HE22 0.03 0.11 -0.36 -0.04 7.69 7.43 3dreA1 GLY 117 H 0.02 0.19 0.11 -0.55 8.43 8.21 3dreA1 GLY 117 HA2 0.02 0.00 0.33 -0.51 4.01 3.85 3dreA1 GLY 117 HA3 0.01 0.09 0.53 -0.51 4.01 4.12 3dreA1 GLY 118 H 0.01 0.17 0.16 -0.55 8.43 8.22 3dreA1 GLY 118 HA2 0.01 0.07 0.36 -0.51 4.01 3.94 3dreA1 GLY 118 HA3 0.01 0.20 0.43 -0.51 4.01 4.13 3dreA1 ASP 119 H 0.02 0.12 -0.35 -0.55 8.40 7.64 3dreA1 ASP 119 HA 0.03 -0.05 0.73 -0.75 4.63 4.59 3dreA1 ASP 119 HB2 0.03 0.04 0.10 -0.04 2.71 2.84 3dreA1 ASP 119 HB3 0.03 0.06 -0.03 -0.04 2.70 2.71 3dreA1 ASP 120 H 0.02 -0.04 -0.26 -0.55 8.40 7.58 3dreA1 ASP 120 HA 0.03 0.27 0.80 -0.75 4.63 4.97 3dreA1 ASP 120 HB2 0.02 0.04 0.12 -0.04 2.71 2.85 3dreA1 ASP 120 HB3 0.02 0.06 -0.15 -0.04 2.70 2.60 3dreA1 LEU 121 H 0.03 0.56 -0.06 -0.55 8.37 8.35 3dreA1 LEU 121 HA 0.03 0.02 0.52 -0.75 4.35 4.17 3dreA1 LEU 121 HB2 0.04 -0.08 0.23 -0.04 1.64 1.79 3dreA1 LEU 121 HB3 0.04 0.01 0.04 -0.04 1.64 1.70 3dreA1 LEU 121 HG 0.02 0.11 0.16 -0.04 1.64 1.89 3dreA1 LEU 121 HD13 0.02 0.00 0.00 -0.04 0.93 0.91 3dreA1 LEU 121 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 3dreA1 ASP 122 H 0.06 0.13 0.21 -0.55 8.40 8.25 3dreA1 ASP 122 HA 0.07 0.14 0.38 -0.75 4.63 4.46 3dreA1 ASP 122 HB2 0.11 0.09 0.21 -0.04 2.71 3.07 3dreA1 ASP 122 HB3 0.26 -0.05 0.22 -0.04 2.70 3.09 3dreA1 PRO 123 HA 0.03 0.26 0.45 -0.51 4.44 4.67 3dreA1 PRO 123 HB2 -0.00 0.05 0.07 -0.04 2.28 2.36 3dreA1 PRO 123 HB3 0.02 -0.05 0.19 -0.04 2.02 2.13 3dreA1 PRO 123 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 3dreA1 PRO 123 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 3dreA1 PRO 123 HD2 0.04 0.04 0.18 -0.04 3.68 3.90 3dreA1 PRO 123 HD3 0.03 0.20 0.11 -0.04 3.65 3.95 3dreA1 ASN 124 H 0.00 0.00 -0.58 -0.55 8.53 7.41 3dreA1 ASN 124 HA -0.16 0.12 0.48 -0.75 4.76 4.45 3dreA1 ASN 124 HB2 -0.15 -0.05 0.00 -0.04 2.88 2.64 3dreA1 ASN 124 HB3 -0.49 0.04 0.04 -0.04 2.79 2.33 3dreA1 ASN 124 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.98 3dreA1 ASN 124 HD22 0.01 -0.02 0.00 -0.04 7.74 7.69 3dreA1 TYR 125 H 0.07 0.49 -0.15 -0.55 8.29 8.14 3dreA1 TYR 125 HA 0.02 0.19 0.99 -0.75 4.56 5.01 3dreA1 TYR 125 HB2 0.02 -0.01 0.12 -0.04 3.06 3.15 3dreA1 TYR 125 HB3 0.03 0.02 0.07 -0.04 2.98 3.05 3dreA1 TYR 125 HD2 0.01 0.12 0.06 -0.04 7.15 7.30 3dreA1 TYR 125 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 3dreA1 VAL 126 H 0.13 0.50 0.09 -0.55 8.24 8.41 3dreA1 VAL 126 HA 0.10 0.15 0.71 -0.75 4.13 4.33 3dreA1 VAL 126 HB 0.07 -0.01 -0.17 -0.04 2.12 1.96 3dreA1 VAL 126 HG13 0.05 0.01 -0.28 -0.04 0.97 0.71 3dreA1 VAL 126 HG23 0.08 -0.02 -0.09 -0.04 0.95 0.89 3dreA1 LEU 127 H 0.08 0.61 0.42 -0.55 8.37 8.93 3dreA1 LEU 127 HA 0.02 0.10 0.56 -0.75 4.35 4.28 3dreA1 LEU 127 HB2 0.08 0.00 0.11 -0.04 1.64 1.79 3dreA1 LEU 127 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 3dreA1 LEU 127 HG 0.05 0.12 0.00 -0.04 1.64 1.77 3dreA1 LEU 127 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 3dreA1 LEU 127 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.76 3dreA1 SER 128 H 0.06 0.26 0.20 -0.55 8.46 8.43 3dreA1 SER 128 HA -0.01 0.16 0.72 -0.75 4.49 4.61 3dreA1 SER 128 HB2 -0.09 0.13 0.06 -0.04 3.95 4.01 3dreA1 SER 128 HB3 -0.09 0.04 -0.12 -0.04 3.93 3.73 3dreA1 SER 129 H -0.00 0.68 0.36 -0.55 8.46 8.95 3dreA1 SER 129 HA 0.02 0.27 1.10 -0.75 4.49 5.13 3dreA1 SER 129 HB2 0.02 -0.03 -0.11 -0.04 3.95 3.79 3dreA1 SER 129 HB3 0.01 -0.04 -0.03 -0.04 3.93 3.84 3dreA1 ARG 130 H -0.00 0.60 0.40 -0.55 8.46 8.90 3dreA1 ARG 130 HA 0.01 0.25 0.94 -0.75 4.34 4.78 3dreA1 ARG 130 HB2 -0.02 0.01 -0.19 -0.04 1.90 1.66 3dreA1 ARG 130 HB3 -0.01 -0.07 -0.06 -0.04 1.80 1.62 3dreA1 ARG 130 HG2 -0.04 -0.05 -0.25 -0.04 1.67 1.29 3dreA1 ARG 130 HG3 -0.02 0.21 0.02 -0.04 1.67 1.84 3dreA1 ARG 130 HD2 -0.06 -0.00 -0.14 -0.04 3.22 2.97 3dreA1 ARG 130 HD3 -0.02 0.02 -0.14 -0.04 3.22 3.03 3dreA1 VAL 131 H -0.03 0.70 0.41 -0.55 8.24 8.77 3dreA1 VAL 131 HA -0.19 0.23 1.12 -0.75 4.13 4.53 3dreA1 VAL 131 HB -0.34 -0.03 0.12 -0.04 2.12 1.83 3dreA1 VAL 131 HG13 -1.05 -0.01 -0.14 -0.04 0.97 -0.27 3dreA1 VAL 131 HG23 -0.11 -0.03 -0.15 -0.04 0.95 0.62 3dreA1 ARG 132 H -0.15 0.63 0.38 -0.55 8.46 8.77 3dreA1 ARG 132 HA 0.03 0.34 1.25 -0.75 4.34 5.21 3dreA1 ARG 132 HB2 -0.06 -0.03 0.10 -0.04 1.90 1.87 3dreA1 ARG 132 HB3 -0.09 0.02 0.08 -0.04 1.80 1.77 3dreA1 ARG 132 HG2 -0.12 0.01 -0.12 -0.04 1.67 1.40 3dreA1 ARG 132 HG3 -0.08 -0.12 -0.30 -0.04 1.67 1.14 3dreA1 ARG 132 HD2 -0.05 -0.02 -0.13 -0.04 3.22 2.99 3dreA1 ARG 132 HD3 -0.04 0.01 -0.07 -0.04 3.22 3.08 3dreA1 THR 133 H 0.09 0.54 0.44 -0.55 8.28 8.80 3dreA1 THR 133 HA 0.05 0.60 0.76 -0.75 4.39 5.05 3dreA1 THR 133 HB 0.42 -0.06 -0.18 -0.04 4.32 4.46 3dreA1 THR 133 HG23 0.01 -0.03 -0.18 -0.04 1.22 0.98 3dreA1 GLY 134 H -0.03 0.36 0.25 -0.55 8.43 8.46 3dreA1 GLY 134 HA2 -0.06 0.19 1.05 -0.51 4.01 4.68 3dreA1 GLY 134 HA3 -0.03 -0.03 0.37 -0.51 4.01 3.80 3dreA1 ARG 135 H -0.09 0.63 0.31 -0.55 8.46 8.77 3dreA1 ARG 135 HA -0.21 0.23 0.86 -0.75 4.34 4.47 3dreA1 ARG 135 HB2 -0.32 -0.05 -0.06 -0.04 1.90 1.43 3dreA1 ARG 135 HB3 -0.70 0.01 -0.02 -0.04 1.80 1.04 3dreA1 ARG 135 HG2 -0.50 0.01 -0.62 -0.04 1.67 0.51 3dreA1 ARG 135 HG3 -0.99 -0.02 -0.15 -0.04 1.67 0.47 3dreA1 ARG 135 HD2 -1.52 -0.07 0.03 -0.04 3.22 1.62 3dreA1 ARG 135 HD3 -0.78 0.14 0.13 -0.04 3.22 2.67 3dreA1 SER 136 H 0.04 0.27 0.27 -0.55 8.46 8.49 3dreA1 SER 136 HA 0.01 0.06 0.96 -0.75 4.49 4.77 3dreA1 SER 136 HB2 0.09 0.03 0.15 -0.04 3.95 4.18 3dreA1 SER 136 HB3 -0.02 0.00 -0.02 -0.04 3.93 3.85 3dreA1 ILE 137 H 0.88 0.18 0.13 -0.55 8.25 8.89 3dreA1 ILE 137 HA 0.34 0.19 0.83 -0.75 4.18 4.78 3dreA1 ILE 137 HB 0.16 -0.03 0.11 -0.04 1.89 2.08 3dreA1 ILE 137 HG12 0.12 0.04 -0.20 -0.04 1.49 1.41 3dreA1 ILE 137 HG13 0.23 -0.12 -0.18 -0.04 1.21 1.10 3dreA1 ILE 137 HG23 0.04 0.05 -0.14 -0.04 0.93 0.83 3dreA1 ILE 137 HD13 -0.41 0.02 -0.08 -0.04 0.88 0.37 3dreA1 ARG 138 H 0.24 0.66 0.30 -0.55 8.46 9.11 3dreA1 ARG 138 HA 0.16 -0.12 0.41 -0.75 4.34 4.04 3dreA1 ARG 138 HB2 0.17 0.00 -0.11 -0.04 1.90 1.92 3dreA1 ARG 138 HB3 0.12 0.06 0.10 -0.04 1.80 2.04 3dreA1 ARG 138 HG2 0.04 0.05 -0.19 -0.04 1.67 1.54 3dreA1 ARG 138 HG3 0.08 -0.16 0.04 -0.04 1.67 1.60 3dreA1 ARG 138 HD2 0.09 0.06 -0.05 -0.04 3.22 3.28 3dreA1 ARG 138 HD3 0.06 0.00 -0.02 -0.04 3.22 3.22 3dreA1 GLY 139 H 0.06 0.02 0.21 -0.55 8.43 8.17 3dreA1 GLY 139 HA2 -0.08 -0.04 0.35 -0.51 4.01 3.73 3dreA1 GLY 139 HA3 -0.21 0.26 0.80 -0.51 4.01 4.35 3dreA1 PHE 140 H 0.19 0.28 0.07 -0.55 8.34 8.33 3dreA1 PHE 140 HA 0.04 0.15 0.97 -0.75 4.62 5.03 3dreA1 PHE 140 HB2 0.04 0.08 0.05 -0.04 3.15 3.28 3dreA1 PHE 140 HB3 -0.05 0.05 0.02 -0.04 3.06 3.04 3dreA1 PHE 140 HD2 -0.06 -0.03 -0.04 -0.04 7.28 7.11 3dreA1 PHE 140 HE2 -0.23 -0.01 -0.05 -0.04 7.38 7.05 3dreA1 PHE 140 HZ -0.14 0.02 -0.09 -0.04 7.32 7.07 3dreA1 CYS 141 H 0.22 0.09 0.16 -0.55 8.50 8.42 3dreA1 CYS 141 HA 0.12 -0.09 0.62 -0.75 4.58 4.47 3dreA1 CYS 141 HB2 0.10 -0.08 0.02 -0.04 2.97 2.97 3dreA1 CYS 141 HB3 0.14 0.23 0.10 -0.04 2.97 3.39 3dreA1 LEU 142 H 0.01 0.34 0.02 -0.55 8.37 8.20 3dreA1 LEU 142 HA 0.01 0.09 0.48 -0.75 4.35 4.17 3dreA1 LEU 142 HB2 -0.09 0.06 -0.11 -0.04 1.64 1.45 3dreA1 LEU 142 HB3 -0.06 0.05 0.07 -0.04 1.64 1.66 3dreA1 LEU 142 HG -0.04 -0.21 -0.32 -0.04 1.64 1.03 3dreA1 LEU 142 HD13 -0.04 -0.01 -0.41 -0.04 0.93 0.42 3dreA1 LEU 142 HD23 -0.15 0.01 -0.17 -0.04 0.89 0.54 3dreA1 PRO 143 HA 0.11 0.09 0.32 -0.51 4.44 4.45 3dreA1 PRO 143 HB2 0.08 -0.00 0.01 -0.04 2.28 2.33 3dreA1 PRO 143 HB3 0.11 0.26 -0.01 -0.04 2.02 2.35 3dreA1 PRO 143 HG2 0.06 0.10 -0.48 -0.04 2.03 1.67 3dreA1 PRO 143 HG3 0.16 0.03 -0.19 -0.04 2.03 1.99 3dreA1 PRO 143 HD2 -0.03 0.08 0.21 -0.04 3.68 3.90 3dreA1 PRO 143 HD3 -0.10 -0.02 0.20 -0.04 3.65 3.69 3dreA1 PRO 144 HA 0.13 0.02 0.11 -0.51 4.44 4.19 3dreA1 PRO 144 HB2 0.09 -0.07 -0.10 -0.04 2.28 2.16 3dreA1 PRO 144 HB3 0.17 0.20 0.01 -0.04 2.02 2.37 3dreA1 PRO 144 HG2 0.04 0.10 -0.03 -0.04 2.03 2.09 3dreA1 PRO 144 HG3 0.08 -0.02 -0.03 -0.04 2.03 2.02 3dreA1 PRO 144 HD2 -0.02 -0.01 -0.24 -0.04 3.68 3.37 3dreA1 PRO 144 HD3 0.03 0.08 0.02 -0.04 3.65 3.74 3dreA1 HIS 145 H 0.10 0.38 -0.25 -0.55 8.41 8.10 3dreA1 HIS 145 HA 0.13 0.24 0.88 -0.75 4.63 5.13 3dreA1 HIS 145 HB2 -0.29 -0.13 -0.04 -0.04 3.26 2.76 3dreA1 HIS 145 HB3 -0.12 0.10 0.09 -0.04 3.20 3.22 3dreA1 HIS 145 HD2 0.04 -0.12 -0.08 -0.04 6.97 6.77 3dreA1 HIS 145 HE1 0.21 0.03 -0.05 -0.04 7.75 7.89 3dreA1 CYS 146 H 0.10 0.47 -0.09 -0.55 8.50 8.43 3dreA1 CYS 146 HA 0.02 -0.17 0.34 -0.75 4.58 4.01 3dreA1 CYS 146 HB2 0.02 -0.16 -0.03 -0.04 2.97 2.76 3dreA1 CYS 146 HB3 0.12 0.20 -0.24 -0.04 2.97 3.01 3dreA1 SER 147 H -0.01 -0.04 0.23 -0.55 8.46 8.09 3dreA1 SER 147 HA -0.02 0.26 0.56 -0.75 4.49 4.54 3dreA1 SER 147 HB2 -0.01 -0.00 0.21 -0.04 3.95 4.11 3dreA1 SER 147 HB3 -0.03 0.15 0.19 -0.04 3.93 4.21 3dreA1 ARG 148 H -0.00 0.20 0.17 -0.55 8.46 8.27 3dreA1 ARG 148 HA -0.02 0.21 0.37 -0.75 4.34 4.16 3dreA1 ARG 148 HB2 -0.00 -0.05 0.14 -0.04 1.90 1.95 3dreA1 ARG 148 HB3 -0.01 0.02 -0.02 -0.04 1.80 1.74 3dreA1 ARG 148 HG2 -0.00 0.10 0.02 -0.04 1.67 1.75 3dreA1 ARG 148 HG3 0.01 0.02 0.05 -0.04 1.67 1.71 3dreA1 ARG 148 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.18 3dreA1 ARG 148 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 3dreA1 GLY 149 H -0.00 0.06 -0.19 -0.55 8.43 7.75 3dreA1 GLY 149 HA2 -0.01 0.12 0.40 -0.51 4.01 4.00 3dreA1 GLY 149 HA3 0.01 0.07 0.26 -0.51 4.01 3.83 3dreA1 GLU 150 H 0.01 0.05 -0.19 -0.55 8.60 7.93 3dreA1 GLU 150 HA 0.07 0.09 0.47 -0.75 4.29 4.16 3dreA1 GLU 150 HB2 0.02 0.07 0.17 -0.04 2.09 2.31 3dreA1 GLU 150 HB3 0.06 0.05 0.04 -0.04 1.99 2.09 3dreA1 GLU 150 HG2 0.30 0.10 0.11 -0.04 2.34 2.82 3dreA1 GLU 150 HG3 0.09 -0.05 0.12 -0.04 2.34 2.46 3dreA1 ARG 151 H -0.08 0.60 -0.18 -0.55 8.46 8.25 3dreA1 ARG 151 HA -0.22 0.01 0.34 -0.75 4.34 3.72 3dreA1 ARG 151 HB2 -0.05 0.11 -0.02 -0.04 1.90 1.90 3dreA1 ARG 151 HB3 -0.07 0.04 0.03 -0.04 1.80 1.76 3dreA1 ARG 151 HG2 -0.09 -0.04 -0.07 -0.04 1.67 1.43 3dreA1 ARG 151 HG3 -0.06 -0.05 0.01 -0.04 1.67 1.53 3dreA1 ARG 151 HD2 -0.06 0.00 -0.08 -0.04 3.22 3.04 3dreA1 ARG 151 HD3 -0.07 0.10 -0.05 -0.04 3.22 3.16 3dreA1 ARG 152 H -0.09 0.48 -0.27 -0.55 8.46 8.02 3dreA1 ARG 152 HA -0.10 0.02 0.46 -0.75 4.34 3.97 3dreA1 ARG 152 HB2 -0.06 0.09 0.14 -0.04 1.90 2.03 3dreA1 ARG 152 HB3 -0.06 -0.06 0.02 -0.04 1.80 1.66 3dreA1 ARG 152 HG2 -0.05 -0.09 0.02 -0.04 1.67 1.52 3dreA1 ARG 152 HG3 -0.05 0.13 0.05 -0.04 1.67 1.75 3dreA1 ARG 152 HD2 -0.03 -0.01 -0.14 -0.04 3.22 3.00 3dreA1 ARG 152 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 3dreA1 ALA 153 H -0.16 0.43 -0.23 -0.55 8.40 7.90 3dreA1 ALA 153 HA -0.11 0.01 0.46 -0.75 4.34 3.94 3dreA1 ALA 153 HB3 -0.06 0.03 0.13 -0.04 1.41 1.47 3dreA1 ILE 154 H -0.54 0.63 -0.11 -0.55 8.25 7.67 3dreA1 ILE 154 HA -0.63 -0.01 0.40 -0.75 4.18 3.19 3dreA1 ILE 154 HB -0.46 0.21 0.19 -0.04 1.89 1.79 3dreA1 ILE 154 HG12 -1.12 -0.07 0.02 -0.04 1.49 0.28 3dreA1 ILE 154 HG13 -1.63 0.10 0.05 -0.04 1.21 -0.30 3dreA1 ILE 154 HG23 -0.33 -0.03 -0.10 -0.04 0.93 0.43 3dreA1 ILE 154 HD13 -1.02 -0.03 -0.05 -0.04 0.88 -0.27 3dreA1 GLU 155 H -0.22 0.58 -0.08 -0.55 8.60 8.34 3dreA1 GLU 155 HA -0.11 -0.01 0.39 -0.75 4.29 3.81 3dreA1 GLU 155 HB2 -0.07 0.26 0.17 -0.04 2.09 2.41 3dreA1 GLU 155 HB3 -0.10 0.05 0.17 -0.04 1.99 2.07 3dreA1 GLU 155 HG2 -0.16 -0.06 -0.28 -0.04 2.34 1.80 3dreA1 GLU 155 HG3 -0.00 -0.03 -0.06 -0.04 2.34 2.20 3dreA1 LYS 156 H -0.16 0.56 -0.21 -0.55 8.42 8.06 3dreA1 LYS 156 HA -0.13 -0.04 0.37 -0.75 4.32 3.77 3dreA1 LYS 156 HB2 -0.09 0.07 0.15 -0.04 1.87 1.95 3dreA1 LYS 156 HB3 -0.12 0.15 0.16 -0.04 1.79 1.95 3dreA1 LYS 156 HG2 -0.06 -0.00 -0.12 -0.04 1.46 1.23 3dreA1 LYS 156 HG3 -0.06 -0.05 0.03 -0.04 1.46 1.33 3dreA1 LYS 156 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.59 3dreA1 LYS 156 HD3 -0.04 0.02 -0.00 -0.04 1.68 1.62 3dreA1 LYS 156 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3dreA1 LYS 156 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 3dreA1 LEU 157 H -0.21 0.55 -0.15 -0.55 8.37 8.01 3dreA1 LEU 157 HA -0.10 0.02 0.41 -0.75 4.35 3.92 3dreA1 LEU 157 HB2 -0.39 0.11 0.18 -0.04 1.64 1.50 3dreA1 LEU 157 HB3 -0.47 -0.06 -0.05 -0.04 1.64 1.02 3dreA1 LEU 157 HG -0.31 0.10 0.04 -0.04 1.64 1.43 3dreA1 LEU 157 HD13 -1.02 -0.02 -0.07 -0.04 0.93 -0.22 3dreA1 LEU 157 HD23 -0.24 -0.01 -0.01 -0.04 0.89 0.60 3dreA1 ALA 158 H -0.12 0.72 -0.04 -0.55 8.40 8.41 3dreA1 ALA 158 HA 0.23 -0.02 0.36 -0.75 4.34 4.16 3dreA1 ALA 158 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 3dreA1 VAL 159 H -0.20 0.80 -0.09 -0.55 8.24 8.19 3dreA1 VAL 159 HA -0.31 -0.04 0.33 -0.75 4.13 3.36 3dreA1 VAL 159 HB -0.26 0.12 0.09 -0.04 2.12 2.02 3dreA1 VAL 159 HG13 -0.23 -0.03 -0.13 -0.04 0.97 0.54 3dreA1 VAL 159 HG23 -0.99 0.02 -0.03 -0.04 0.95 -0.10 3dreA1 GLU 160 H -0.10 0.56 -0.21 -0.55 8.60 8.30 3dreA1 GLU 160 HA -0.05 -0.01 0.39 -0.75 4.29 3.86 3dreA1 GLU 160 HB2 -0.04 0.02 0.11 -0.04 2.09 2.14 3dreA1 GLU 160 HB3 -0.02 0.11 0.16 -0.04 1.99 2.20 3dreA1 GLU 160 HG2 -0.01 0.01 -0.24 -0.04 2.34 2.05 3dreA1 GLU 160 HG3 -0.02 -0.06 0.00 -0.04 2.34 2.23 3dreA1 ALA 161 H -0.01 0.57 -0.13 -0.55 8.40 8.28 3dreA1 ALA 161 HA -0.08 0.02 0.37 -0.75 4.34 3.90 3dreA1 ALA 161 HB3 -0.15 0.01 0.05 -0.04 1.41 1.28 3dreA1 LEU 162 H -0.25 0.69 -0.08 -0.55 8.37 8.18 3dreA1 LEU 162 HA -0.50 -0.01 0.34 -0.75 4.35 3.42 3dreA1 LEU 162 HB2 -0.51 0.06 0.04 -0.04 1.64 1.19 3dreA1 LEU 162 HB3 -1.79 -0.08 -0.08 -0.04 1.64 -0.35 3dreA1 LEU 162 HG -0.40 0.19 0.04 -0.04 1.64 1.43 3dreA1 LEU 162 HD13 -0.34 -0.04 -0.21 -0.04 0.93 0.30 3dreA1 LEU 162 HD23 -0.98 -0.03 -0.09 -0.04 0.89 -0.25 3dreA1 SER 163 H -0.10 0.56 -0.30 -0.55 8.46 8.08 3dreA1 SER 163 HA 0.15 -0.01 0.38 -0.75 4.49 4.26 3dreA1 SER 163 HB2 0.04 -0.10 0.11 -0.04 3.95 3.96 3dreA1 SER 163 HB3 0.02 0.04 0.12 -0.04 3.93 4.06 3dreA1 SER 164 H -0.06 0.41 -0.53 -0.55 8.46 7.74 3dreA1 SER 164 HA 0.00 0.07 0.64 -0.75 4.49 4.45 3dreA1 SER 164 HB2 -0.02 -0.12 0.11 -0.04 3.95 3.88 3dreA1 SER 164 HB3 -0.03 0.04 0.07 -0.04 3.93 3.97 3dreA1 LEU 165 H -0.00 0.43 -0.32 -0.55 8.37 7.94 3dreA1 LEU 165 HA -0.01 -0.03 0.52 -0.75 4.35 4.08 3dreA1 LEU 165 HB2 0.15 0.20 0.09 -0.04 1.64 2.03 3dreA1 LEU 165 HB3 0.08 -0.12 -0.07 -0.04 1.64 1.50 3dreA1 LEU 165 HG -0.16 0.14 0.02 -0.04 1.64 1.60 3dreA1 LEU 165 HD13 -0.26 -0.03 -0.02 -0.04 0.93 0.59 3dreA1 LEU 165 HD23 -0.10 -0.03 -0.09 -0.04 0.89 0.63 3dreA1 ASP 166 H 0.02 0.09 0.08 -0.55 8.40 8.06 3dreA1 ASP 166 HA 0.07 0.23 0.76 -0.75 4.63 4.94 3dreA1 ASP 166 HB2 0.03 -0.20 0.19 -0.04 2.71 2.69 3dreA1 ASP 166 HB3 0.03 0.18 -0.13 -0.04 2.70 2.74 3dreA1 GLY 167 H 0.03 0.19 0.15 -0.55 8.43 8.25 3dreA1 GLY 167 HA2 0.02 0.09 0.37 -0.51 4.01 3.98 3dreA1 GLY 167 HA3 0.01 0.02 0.48 -0.51 4.01 4.01 3dreA1 ASP 168 H 0.01 0.14 0.25 -0.55 8.40 8.25 3dreA1 ASP 168 HA 0.03 0.06 0.43 -0.75 4.63 4.40 3dreA1 ASP 168 HB2 0.00 -0.02 0.16 -0.04 2.71 2.81 3dreA1 ASP 168 HB3 -0.01 0.02 0.12 -0.04 2.70 2.79 3dreA1 LEU 169 H 0.05 0.46 -0.33 -0.55 8.37 8.00 3dreA1 LEU 169 HA 0.19 0.15 0.83 -0.75 4.35 4.76 3dreA1 LEU 169 HB2 0.05 0.05 0.00 -0.04 1.64 1.70 3dreA1 LEU 169 HB3 0.21 0.01 0.06 -0.04 1.64 1.88 3dreA1 LEU 169 HG -0.08 -0.10 -0.15 -0.04 1.64 1.27 3dreA1 LEU 169 HD13 -0.25 0.01 -0.04 -0.04 0.93 0.60 3dreA1 LEU 169 HD23 -0.17 0.04 -0.11 -0.04 0.89 0.61 3dreA1 ALA 170 H 0.10 0.32 -0.62 -0.55 8.40 7.65 3dreA1 ALA 170 HA 0.17 0.38 0.32 -0.75 4.34 4.45 3dreA1 ALA 170 HB3 0.06 -0.06 0.08 -0.04 1.41 1.45 3dreA1 GLY 171 H 0.26 0.28 0.18 -0.55 8.43 8.60 3dreA1 GLY 171 HA2 -0.25 0.02 0.84 -0.51 4.01 4.10 3dreA1 GLY 171 HA3 -0.62 0.02 0.18 -0.51 4.01 3.08 3dreA1 ARG 172 H -1.14 0.41 0.24 -0.55 8.46 7.42 3dreA1 ARG 172 HA -0.11 0.09 0.75 -0.75 4.34 4.32 3dreA1 ARG 172 HB2 -0.25 0.07 -0.25 -0.04 1.90 1.42 3dreA1 ARG 172 HB3 -0.53 0.01 -0.01 -0.04 1.80 1.23 3dreA1 ARG 172 HG2 -0.87 0.08 -0.19 -0.04 1.67 0.64 3dreA1 ARG 172 HG3 -0.27 -0.01 0.10 -0.04 1.67 1.45 3dreA1 ARG 172 HD2 -0.14 -0.00 -0.03 -0.04 3.22 3.01 3dreA1 ARG 172 HD3 -0.20 -0.02 -0.07 -0.04 3.22 2.90 3dreA1 TYR 173 H 0.03 0.16 0.17 -0.55 8.29 8.11 3dreA1 TYR 173 HA 0.10 0.21 0.93 -0.75 4.56 5.04 3dreA1 TYR 173 HB2 0.30 0.03 -0.01 -0.04 3.06 3.33 3dreA1 TYR 173 HB3 0.04 -0.01 0.08 -0.04 2.98 3.05 3dreA1 TYR 173 HD2 0.17 -0.00 -0.20 -0.04 7.15 7.08 3dreA1 TYR 173 HE2 0.08 -0.00 -0.22 -0.04 6.85 6.67 3dreA1 TYR 174 H -0.41 0.72 0.27 -0.55 8.29 8.32 3dreA1 TYR 174 HA -0.18 0.11 0.92 -0.75 4.56 4.66 3dreA1 TYR 174 HB2 -0.14 0.08 0.24 -0.04 3.06 3.20 3dreA1 TYR 174 HB3 -0.13 -0.04 -0.00 -0.04 2.98 2.77 3dreA1 TYR 174 HD2 -0.07 0.05 -0.05 -0.04 7.15 7.03 3dreA1 TYR 174 HE2 -0.24 -0.00 -0.07 -0.04 6.85 6.50 3dreA1 ALA 175 H -0.13 0.16 0.06 -0.55 8.40 7.94 3dreA1 ALA 175 HA -0.25 0.14 0.65 -0.75 4.34 4.13 3dreA1 ALA 175 HB3 0.04 -0.00 0.08 -0.04 1.41 1.49 3dreA1 LEU 176 H -0.18 0.68 0.39 -0.55 8.37 8.72 3dreA1 LEU 176 HA -0.16 0.06 0.45 -0.75 4.35 3.94 3dreA1 LEU 176 HB2 -0.29 0.10 0.15 -0.04 1.64 1.55 3dreA1 LEU 176 HB3 -0.19 -0.01 0.02 -0.04 1.64 1.42 3dreA1 LEU 176 HG -0.41 0.01 -0.27 -0.04 1.64 0.93 3dreA1 LEU 176 HD13 -0.51 0.01 -0.06 -0.04 0.93 0.33 3dreA1 LEU 176 HD23 -0.49 -0.01 -0.04 -0.04 0.89 0.31 3dreA1 LYS 177 H -0.11 0.14 -0.04 -0.55 8.42 7.85 3dreA1 LYS 177 HA -0.06 0.09 0.36 -0.75 4.32 3.96 3dreA1 LYS 177 HB2 -0.07 0.01 0.04 -0.04 1.87 1.80 3dreA1 LYS 177 HB3 -0.04 -0.08 0.06 -0.04 1.79 1.69 3dreA1 LYS 177 HG2 -0.02 -0.03 -0.04 -0.04 1.46 1.33 3dreA1 LYS 177 HG3 -0.02 0.03 -0.28 -0.04 1.46 1.15 3dreA1 LYS 177 HD2 -0.02 0.05 0.09 -0.04 1.69 1.77 3dreA1 LYS 177 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.62 3dreA1 LYS 177 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 3dreA1 LYS 177 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 3dreA1 SER 178 H -0.03 0.04 -0.34 -0.55 8.46 7.58 3dreA1 SER 178 HA -0.01 0.21 0.70 -0.75 4.49 4.64 3dreA1 SER 178 HB2 0.01 -0.01 0.12 -0.04 3.95 4.02 3dreA1 SER 178 HB3 0.00 -0.03 0.01 -0.04 3.93 3.87 3dreA1 MET 179 H -0.04 0.37 -0.43 -0.55 8.47 7.82 3dreA1 MET 179 HA -0.01 -0.10 0.37 -0.75 4.52 4.03 3dreA1 MET 179 HB2 -0.08 0.13 0.13 -0.04 2.15 2.30 3dreA1 MET 179 HB3 -0.06 0.05 0.08 -0.04 2.03 2.06 3dreA1 MET 179 HG2 -0.07 0.10 -0.12 -0.04 2.63 2.50 3dreA1 MET 179 HG3 -0.07 -0.11 -0.03 -0.04 2.56 2.31 3dreA1 MET 179 HE3 -0.14 0.01 -0.19 -0.04 2.10 1.73 3dreA1 THR 180 H -0.01 0.02 0.22 -0.55 8.28 7.96 3dreA1 THR 180 HA -0.01 0.23 0.60 -0.75 4.39 4.45 3dreA1 THR 180 HB -0.01 -0.08 0.19 -0.04 4.32 4.38 3dreA1 THR 180 HG23 0.00 0.07 0.09 -0.04 1.22 1.34 3dreA1 GLU 181 H -0.02 0.20 0.18 -0.55 8.60 8.42 3dreA1 GLU 181 HA -0.03 0.15 0.41 -0.75 4.29 4.07 3dreA1 GLU 181 HB2 -0.02 -0.04 0.13 -0.04 2.09 2.12 3dreA1 GLU 181 HB3 -0.02 0.04 0.02 -0.04 1.99 1.98 3dreA1 GLU 181 HG2 -0.02 0.01 0.10 -0.04 2.34 2.39 3dreA1 GLU 181 HG3 -0.02 0.03 0.05 -0.04 2.34 2.36 3dreA1 ALA 182 H -0.02 0.08 -0.10 -0.55 8.40 7.80 3dreA1 ALA 182 HA -0.04 0.12 0.39 -0.75 4.34 4.07 3dreA1 ALA 182 HB3 -0.02 0.02 0.05 -0.04 1.41 1.43 3dreA1 GLU 183 H -0.05 0.06 -0.20 -0.55 8.60 7.86 3dreA1 GLU 183 HA -0.11 0.12 0.51 -0.75 4.29 4.05 3dreA1 GLU 183 HB2 -0.30 0.07 0.02 -0.04 2.09 1.84 3dreA1 GLU 183 HB3 -0.07 0.02 0.06 -0.04 1.99 1.96 3dreA1 GLU 183 HG2 -0.04 -0.12 0.15 -0.04 2.34 2.29 3dreA1 GLU 183 HG3 -0.09 0.12 -0.01 -0.04 2.34 2.32 3dreA1 GLN 184 H -0.08 0.52 -0.22 -0.55 8.47 8.15 3dreA1 GLN 184 HA -0.11 0.05 0.41 -0.75 4.36 3.96 3dreA1 GLN 184 HB2 -0.07 -0.03 -0.01 -0.04 2.15 2.01 3dreA1 GLN 184 HB3 -0.08 0.03 0.01 -0.04 2.02 1.93 3dreA1 GLN 184 HG2 -0.05 0.39 0.15 -0.04 2.40 2.86 3dreA1 GLN 184 HG3 -0.05 0.05 0.03 -0.04 2.39 2.39 3dreA1 GLN 184 HE21 -0.03 0.01 -0.12 -0.04 6.97 6.79 3dreA1 GLN 184 HE22 -0.04 0.10 -0.51 -0.04 7.69 7.20 3dreA1 GLN 185 H -0.07 0.42 -0.34 -0.55 8.47 7.94 3dreA1 GLN 185 HA -0.06 0.04 0.42 -0.75 4.36 4.00 3dreA1 GLN 185 HB2 -0.05 0.08 0.11 -0.04 2.15 2.25 3dreA1 GLN 185 HB3 -0.05 0.09 0.11 -0.04 2.02 2.12 3dreA1 GLN 185 HG2 -0.04 -0.02 -0.02 -0.04 2.40 2.28 3dreA1 GLN 185 HG3 -0.06 -0.01 -0.13 -0.04 2.39 2.15 3dreA1 GLN 185 HE21 -0.06 0.02 0.00 -0.04 6.97 6.89 3dreA1 GLN 185 HE22 -0.07 -0.03 0.05 -0.04 7.69 7.60 3dreA1 GLN 186 H -0.09 0.41 -0.17 -0.55 8.47 8.08 3dreA1 GLN 186 HA -0.10 0.05 0.46 -0.75 4.36 4.02 3dreA1 GLN 186 HB2 -0.08 0.02 0.11 -0.04 2.15 2.16 3dreA1 GLN 186 HB3 -0.12 0.08 0.13 -0.04 2.02 2.08 3dreA1 GLN 186 HG2 -0.06 -0.00 -0.04 -0.04 2.40 2.25 3dreA1 GLN 186 HG3 -0.12 0.01 -0.21 -0.04 2.39 2.02 3dreA1 GLN 186 HE21 -0.10 0.01 -0.02 -0.04 6.97 6.81 3dreA1 GLN 186 HE22 -0.16 -0.01 -0.03 -0.04 7.69 7.45 3dreA1 LEU 187 H -0.12 0.58 -0.15 -0.55 8.37 8.13 3dreA1 LEU 187 HA -0.07 0.06 0.33 -0.75 4.35 3.91 3dreA1 LEU 187 HB2 -0.07 0.09 0.08 -0.04 1.64 1.69 3dreA1 LEU 187 HB3 0.05 -0.08 -0.14 -0.04 1.64 1.43 3dreA1 LEU 187 HG -0.21 0.18 0.03 -0.04 1.64 1.59 3dreA1 LEU 187 HD13 -0.21 -0.02 -0.14 -0.04 0.93 0.52 3dreA1 LEU 187 HD23 0.06 0.00 -0.12 -0.04 0.89 0.79 3dreA1 ILE 188 H -0.08 0.52 -0.34 -0.55 8.25 7.81 3dreA1 ILE 188 HA -0.04 -0.02 0.42 -0.75 4.18 3.78 3dreA1 ILE 188 HB -0.08 0.12 0.18 -0.04 1.89 2.07 3dreA1 ILE 188 HG12 -0.03 -0.05 -0.02 -0.04 1.49 1.34 3dreA1 ILE 188 HG13 -0.05 0.13 0.04 -0.04 1.21 1.29 3dreA1 ILE 188 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.64 3dreA1 ILE 188 HD13 -0.04 -0.03 -0.09 -0.04 0.88 0.67 3dreA1 ASP 189 H -0.13 0.50 -0.18 -0.55 8.40 8.04 3dreA1 ASP 189 HA -0.22 0.01 0.40 -0.75 4.63 4.07 3dreA1 ASP 189 HB2 -0.13 0.11 0.17 -0.04 2.71 2.81 3dreA1 ASP 189 HB3 -0.12 -0.06 0.04 -0.04 2.70 2.51 3dreA1 ASP 190 H -0.24 0.37 -0.33 -0.55 8.40 7.65 3dreA1 ASP 190 HA -0.22 0.12 0.66 -0.75 4.63 4.43 3dreA1 ASP 190 HB2 -0.72 -0.03 0.02 -0.04 2.71 1.94 3dreA1 ASP 190 HB3 -1.29 -0.00 0.08 -0.04 2.70 1.44 3dreA1 HIS 191 H -0.28 0.35 -0.54 -0.55 8.41 7.39 3dreA1 HIS 191 HA 0.11 0.03 0.30 -0.75 4.63 4.31 3dreA1 HIS 191 HB2 0.08 0.18 0.05 -0.04 3.26 3.54 3dreA1 HIS 191 HB3 0.13 -0.07 0.13 -0.04 3.20 3.35 3dreA1 HIS 191 HD2 0.06 -0.04 -0.03 -0.04 6.97 6.92 3dreA1 HIS 191 HE1 -0.04 -0.05 -0.03 -0.04 7.75 7.60 3dreA1 PHE 192 H 0.19 0.56 -0.10 -0.55 8.34 8.44 3dreA1 PHE 192 HA 0.34 0.19 0.72 -0.75 4.62 5.10 3dreA1 PHE 192 HB2 0.05 -0.05 -0.01 -0.04 3.15 3.09 3dreA1 PHE 192 HB3 0.22 -0.06 -0.05 -0.04 3.06 3.13 3dreA1 PHE 192 HD2 -0.15 0.04 -0.35 -0.04 7.28 6.78 3dreA1 PHE 192 HE2 -0.39 -0.02 -0.10 -0.04 7.38 6.84 3dreA1 PHE 192 HZ -0.09 0.08 -0.11 -0.04 7.32 7.16 3dreA1 LEU 193 H 0.23 0.15 -0.18 -0.55 8.37 8.02 3dreA1 LEU 193 HA 0.01 0.11 0.51 -0.75 4.35 4.22 3dreA1 LEU 193 HB2 -0.01 -0.09 -0.18 -0.04 1.64 1.31 3dreA1 LEU 193 HB3 0.03 -0.01 -0.15 -0.04 1.64 1.47 3dreA1 LEU 193 HG -0.13 0.09 -0.35 -0.04 1.64 1.21 3dreA1 LEU 193 HD13 -0.19 -0.01 -0.02 -0.04 0.93 0.67 3dreA1 LEU 193 HD23 -0.06 0.00 -0.13 -0.04 0.89 0.67 3dreA1 PHE 194 H -0.55 0.25 0.14 -0.55 8.34 7.63 3dreA1 PHE 194 HA -0.24 0.12 0.67 -0.75 4.62 4.42 3dreA1 PHE 194 HB2 -0.60 0.00 0.04 -0.04 3.15 2.55 3dreA1 PHE 194 HB3 -2.08 0.07 -0.14 -0.04 3.06 0.86 3dreA1 PHE 194 HD2 -1.17 0.13 -0.21 -0.04 7.28 5.99 3dreA1 PHE 194 HE2 -0.19 0.08 -0.06 -0.04 7.38 7.17 3dreA1 PHE 194 HZ -0.16 0.03 0.01 -0.04 7.32 7.16 3dreA1 ASP 195 H 0.05 0.13 0.02 -0.55 8.40 8.05 3dreA1 ASP 195 HA 0.10 0.20 0.83 -0.75 4.63 5.00 3dreA1 ASP 195 HB2 -0.05 0.03 -0.07 -0.04 2.71 2.58 3dreA1 ASP 195 HB3 -0.07 -0.06 0.10 -0.04 2.70 2.63 3dreA1 LYS 196 H -0.29 0.09 0.07 -0.55 8.42 7.73 3dreA1 LYS 196 HA -2.53 0.11 0.39 -0.75 4.32 1.54 3dreA1 LYS 196 HB2 -1.32 -0.03 0.08 -0.04 1.87 0.56 3dreA1 LYS 196 HB3 -0.52 -0.04 0.05 -0.04 1.79 1.24 3dreA1 LYS 196 HG2 -0.56 0.18 -0.15 -0.04 1.46 0.90 3dreA1 LYS 196 HG3 -1.13 0.03 0.05 -0.04 1.46 0.37 3dreA1 LYS 196 HD2 -0.24 -0.03 -0.02 -0.04 1.69 1.36 3dreA1 LYS 196 HD3 -0.23 -0.03 -0.05 -0.04 1.68 1.33 3dreA1 LYS 196 HE2 -0.14 0.00 -0.03 -0.04 2.99 2.78 3dreA1 LYS 196 HE3 -0.04 0.13 0.03 -0.04 2.99 3.06 3dreA1 PRO 197 HA -0.16 -0.01 0.38 -0.51 4.44 4.14 3dreA1 PRO 197 HB2 -0.14 0.01 -0.06 -0.04 2.28 2.05 3dreA1 PRO 197 HB3 -0.08 -0.08 0.06 -0.04 2.02 1.88 3dreA1 PRO 197 HG2 -0.10 0.06 -0.07 -0.04 2.03 1.88 3dreA1 PRO 197 HG3 -0.15 0.06 0.02 -0.04 2.03 1.92 3dreA1 PRO 197 HD2 -0.64 0.09 0.12 -0.04 3.68 3.22 3dreA1 PRO 197 HD3 -1.38 0.19 0.20 -0.04 3.65 2.61 3dreA1 VAL 198 H -0.08 0.05 0.17 -0.55 8.24 7.84 3dreA1 VAL 198 HA -0.09 0.25 0.79 -0.75 4.13 4.33 3dreA1 VAL 198 HB -0.04 -0.00 0.07 -0.04 2.12 2.11 3dreA1 VAL 198 HG13 -0.08 0.05 -0.08 -0.04 0.97 0.82 3dreA1 VAL 198 HG23 -0.04 -0.01 -0.02 -0.04 0.95 0.84 3dreA1 SER 199 H -0.04 -0.04 0.04 -0.55 8.46 7.88 3dreA1 SER 199 HA -0.01 0.24 0.54 -0.75 4.49 4.50 3dreA1 SER 199 HB2 0.00 0.12 0.11 -0.04 3.95 4.14 3dreA1 SER 199 HB3 -0.00 -0.05 0.16 -0.04 3.93 4.00 3dreA1 PRO 200 HA -0.01 0.08 0.37 -0.51 4.44 4.37 3dreA1 PRO 200 HB2 -0.01 0.08 -0.01 -0.04 2.28 2.30 3dreA1 PRO 200 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 3dreA1 PRO 200 HG2 0.01 -0.02 0.06 -0.04 2.03 2.03 3dreA1 PRO 200 HG3 0.01 0.11 0.08 -0.04 2.03 2.19 3dreA1 PRO 200 HD2 0.01 0.03 0.28 -0.04 3.68 3.95 3dreA1 PRO 200 HD3 -0.01 0.31 0.26 -0.04 3.65 4.18 3dreA1 LEU 201 H 0.01 0.07 -0.40 -0.55 8.37 7.51 3dreA1 LEU 201 HA 0.02 0.15 0.33 -0.75 4.35 4.10 3dreA1 LEU 201 HB2 0.03 -0.07 0.03 -0.04 1.64 1.59 3dreA1 LEU 201 HB3 0.03 0.01 -0.10 -0.04 1.64 1.54 3dreA1 LEU 201 HG 0.03 -0.00 -0.01 -0.04 1.64 1.62 3dreA1 LEU 201 HD13 0.01 0.02 -0.05 -0.04 0.93 0.87 3dreA1 LEU 201 HD23 0.04 0.01 -0.00 -0.04 0.89 0.90 3dreA1 LEU 202 H 0.01 0.12 -0.22 -0.55 8.37 7.73 3dreA1 LEU 202 HA 0.04 0.10 0.48 -0.75 4.35 4.22 3dreA1 LEU 202 HB2 -0.01 0.03 0.05 -0.04 1.64 1.68 3dreA1 LEU 202 HB3 0.02 0.05 -0.06 -0.04 1.64 1.60 3dreA1 LEU 202 HG 0.03 -0.08 -0.02 -0.04 1.64 1.53 3dreA1 LEU 202 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.89 3dreA1 LEU 202 HD23 0.05 0.02 -0.06 -0.04 0.89 0.85 3dreA1 LEU 203 H -0.01 0.57 -0.14 -0.55 8.37 8.25 3dreA1 LEU 203 HA 0.00 -0.02 0.28 -0.75 4.35 3.87 3dreA1 LEU 203 HB2 -0.01 -0.00 0.00 -0.04 1.64 1.58 3dreA1 LEU 203 HB3 -0.01 0.01 -0.08 -0.04 1.64 1.51 3dreA1 LEU 203 HG -0.05 -0.01 -0.32 -0.04 1.64 1.22 3dreA1 LEU 203 HD13 -0.05 0.01 -0.25 -0.04 0.93 0.61 3dreA1 LEU 203 HD23 -0.08 0.05 -0.09 -0.04 0.89 0.73 3dreA1 ALA 204 H 0.01 0.60 -0.26 -0.55 8.40 8.21 3dreA1 ALA 204 HA 0.02 0.06 0.34 -0.75 4.34 4.00 3dreA1 ALA 204 HB3 0.01 0.01 0.05 -0.04 1.41 1.43 3dreA1 SER 205 H 0.05 0.29 -0.60 -0.55 8.46 7.65 3dreA1 SER 205 HA 0.07 0.11 0.60 -0.75 4.49 4.51 3dreA1 SER 205 HB2 0.11 -0.03 0.08 -0.04 3.95 4.06 3dreA1 SER 205 HB3 0.07 0.02 0.04 -0.04 3.93 4.01 3dreA1 GLY 206 H 0.07 0.36 -0.20 -0.55 8.43 8.10 3dreA1 GLY 206 HA2 0.08 -0.02 0.31 -0.51 4.01 3.87 3dreA1 GLY 206 HA3 0.12 0.26 0.73 -0.51 4.01 4.61 3dreA1 MET 207 H 0.09 0.10 -0.22 -0.55 8.47 7.89 3dreA1 MET 207 HA 0.12 0.42 0.15 -0.75 4.52 4.46 3dreA1 MET 207 HB2 0.12 0.07 -0.08 -0.04 2.15 2.22 3dreA1 MET 207 HB3 0.10 -0.06 -0.12 -0.04 2.03 1.90 3dreA1 MET 207 HG2 0.07 -0.10 -0.05 -0.04 2.63 2.51 3dreA1 MET 207 HG3 0.07 0.16 -0.06 -0.04 2.56 2.68 3dreA1 MET 207 HE3 0.12 0.02 -0.25 -0.04 2.10 1.94 3dreA1 ALA 208 H 0.09 0.03 -0.40 -0.55 8.40 7.58 3dreA1 ALA 208 HA 0.32 0.25 0.62 -0.75 4.34 4.77 3dreA1 ALA 208 HB3 -0.01 -0.03 0.00 -0.04 1.41 1.34 3dreA1 ARG 209 H 0.14 0.39 -0.38 -0.55 8.46 8.05 3dreA1 ARG 209 HA 0.12 -0.06 0.39 -0.75 4.34 4.03 3dreA1 ARG 209 HB2 0.10 0.17 0.04 -0.04 1.90 2.17 3dreA1 ARG 209 HB3 0.08 -0.10 -0.01 -0.04 1.80 1.73 3dreA1 ARG 209 HG2 0.07 -0.11 0.05 -0.04 1.67 1.65 3dreA1 ARG 209 HG3 0.09 0.02 0.08 -0.04 1.67 1.82 3dreA1 ARG 209 HD2 0.07 -0.12 0.02 -0.04 3.22 3.14 3dreA1 ARG 209 HD3 0.08 -0.06 0.06 -0.04 3.22 3.26 3dreA1 ASP 210 H 0.10 0.08 0.17 -0.55 8.40 8.20 3dreA1 ASP 210 HA 0.07 -0.01 0.34 -0.75 4.63 4.28 3dreA1 ASP 210 HB2 0.03 0.26 -0.00 -0.04 2.71 2.95 3dreA1 ASP 210 HB3 0.02 -0.10 0.16 -0.04 2.70 2.74 3dreA1 TRP 211 H 0.31 0.22 -0.34 -0.55 7.97 7.62 3dreA1 TRP 211 HA 0.03 0.06 0.33 -0.75 4.62 4.29 3dreA1 TRP 211 HB2 0.02 0.29 0.09 -0.04 3.23 3.58 3dreA1 TRP 211 HB3 0.01 -0.07 0.04 -0.04 3.23 3.17 3dreA1 TRP 211 HD1 -0.01 -0.00 -0.20 -0.04 7.22 6.96 3dreA1 TRP 211 HE1 -0.04 -0.04 -0.07 -0.04 10.20 10.00 3dreA1 TRP 211 HE3 0.05 0.13 -0.02 -0.04 7.59 7.70 3dreA1 TRP 211 HZ2 0.15 -0.02 -0.46 -0.04 7.44 7.08 3dreA1 TRP 211 HZ3 0.05 0.09 -0.03 -0.04 7.13 7.21 3dreA1 TRP 211 HH2 0.21 -0.07 -0.13 -0.04 7.19 7.15 3dreA1 PRO 212 HA -1.33 0.12 0.30 -0.51 4.44 3.02 3dreA1 PRO 212 HB2 -0.44 -0.09 0.10 -0.04 2.28 1.81 3dreA1 PRO 212 HB3 -0.40 0.04 0.02 -0.04 2.02 1.64 3dreA1 PRO 212 HG2 -0.13 -0.08 -0.08 -0.04 2.03 1.70 3dreA1 PRO 212 HG3 -0.05 0.09 -0.07 -0.04 2.03 1.96 3dreA1 PRO 212 HD2 -0.01 0.07 0.32 -0.04 3.68 4.02 3dreA1 PRO 212 HD3 0.11 0.11 0.11 -0.04 3.65 3.94 3dreA1 ASP 213 H -0.12 0.54 0.15 -0.55 8.40 8.42 3dreA1 ASP 213 HA -0.10 -0.14 0.42 -0.75 4.63 4.05 3dreA1 ASP 213 HB2 -0.04 0.05 0.18 -0.04 2.71 2.86 3dreA1 ASP 213 HB3 -0.05 0.08 0.14 -0.04 2.70 2.82 3dreA1 ALA 214 H -0.07 0.02 0.21 -0.55 8.40 8.01 3dreA1 ALA 214 HA -0.03 -0.07 0.33 -0.75 4.34 3.81 3dreA1 ALA 214 HB3 -0.08 0.08 -0.09 -0.04 1.41 1.27 3dreA1 ARG 215 H -0.21 0.46 -0.16 -0.55 8.46 8.00 3dreA1 ARG 215 HA -0.02 0.37 0.90 -0.75 4.34 4.85 3dreA1 ARG 215 HB2 -0.62 0.08 0.10 -0.04 1.90 1.41 3dreA1 ARG 215 HB3 -0.22 -0.10 -0.03 -0.04 1.80 1.41 3dreA1 ARG 215 HG2 -1.04 -0.12 -0.09 -0.04 1.67 0.38 3dreA1 ARG 215 HG3 -0.16 0.14 -0.11 -0.04 1.67 1.50 3dreA1 ARG 215 HD2 -0.21 -0.03 -0.28 -0.04 3.22 2.65 3dreA1 ARG 215 HD3 -0.56 -0.07 -0.34 -0.04 3.22 2.21 3dreA1 GLY 216 H 0.23 0.48 0.35 -0.55 8.43 8.94 3dreA1 GLY 216 HA2 -0.19 0.03 0.74 -0.51 4.01 4.08 3dreA1 GLY 216 HA3 -0.16 -0.03 0.25 -0.51 4.01 3.57 3dreA1 ILE 217 H -0.21 0.73 0.34 -0.55 8.25 8.56 3dreA1 ILE 217 HA 0.43 0.25 1.17 -0.75 4.18 5.28 3dreA1 ILE 217 HB 0.09 -0.05 0.13 -0.04 1.89 2.02 3dreA1 ILE 217 HG12 0.08 0.10 0.02 -0.04 1.49 1.65 3dreA1 ILE 217 HG13 -0.29 -0.15 -0.37 -0.04 1.21 0.36 3dreA1 ILE 217 HG23 0.44 0.01 -0.13 -0.04 0.93 1.20 3dreA1 ILE 217 HD13 -0.31 -0.02 -0.03 -0.04 0.88 0.48 3dreA1 TRP 218 H 0.52 0.76 0.45 -0.55 7.97 9.15 3dreA1 TRP 218 HA 0.12 0.35 1.15 -0.75 4.62 5.48 3dreA1 TRP 218 HB2 0.41 -0.08 -0.11 -0.04 3.23 3.40 3dreA1 TRP 218 HB3 0.18 -0.00 0.08 -0.04 3.23 3.44 3dreA1 TRP 218 HD1 0.14 -0.09 -0.40 -0.04 7.22 6.84 3dreA1 TRP 218 HE1 0.02 0.07 -0.39 -0.04 10.20 9.86 3dreA1 TRP 218 HE3 -0.01 -0.12 -0.43 -0.04 7.59 7.00 3dreA1 TRP 218 HZ2 0.07 0.18 -0.09 -0.04 7.44 7.56 3dreA1 TRP 218 HZ3 0.21 -0.06 -0.27 -0.04 7.13 6.97 3dreA1 TRP 218 HH2 0.24 0.07 -0.09 -0.04 7.19 7.37 3dreA1 HIS 219 H -1.13 0.45 0.34 -0.55 8.41 7.53 3dreA1 HIS 219 HA -0.50 0.17 0.72 -0.75 4.63 4.26 3dreA1 HIS 219 HB2 -0.27 0.06 0.22 -0.04 3.26 3.23 3dreA1 HIS 219 HB3 -0.28 0.02 -0.07 -0.04 3.20 2.83 3dreA1 HIS 219 HD2 0.26 -0.03 -0.16 -0.04 6.97 6.99 3dreA1 HIS 219 HE1 0.11 -0.01 -0.09 -0.04 7.75 7.71 3dreA1 ASN 220 H -0.20 0.38 0.30 -0.55 8.53 8.46 3dreA1 ASN 220 HA -0.41 0.15 0.56 -0.75 4.76 4.32 3dreA1 ASN 220 HB2 0.09 0.17 0.05 -0.04 2.88 3.14 3dreA1 ASN 220 HB3 0.24 0.05 0.03 -0.04 2.79 3.07 3dreA1 ASN 220 HD21 0.15 -0.12 0.02 -0.04 7.03 7.05 3dreA1 ASN 220 HD22 0.14 0.53 0.20 -0.04 7.74 8.57 3dreA1 ASP 221 H -0.01 0.66 0.29 -0.55 8.40 8.79 3dreA1 ASP 221 HA 0.06 0.09 0.39 -0.75 4.63 4.42 3dreA1 ASP 221 HB2 0.03 0.00 0.09 -0.04 2.71 2.79 3dreA1 ASP 221 HB3 0.03 -0.02 0.04 -0.04 2.70 2.71 3dreA1 ASN 222 H 0.08 0.12 -0.18 -0.55 8.53 8.00 3dreA1 ASN 222 HA 0.06 0.16 0.61 -0.75 4.76 4.83 3dreA1 ASN 222 HB2 0.08 -0.02 0.03 -0.04 2.88 2.93 3dreA1 ASN 222 HB3 0.06 0.02 0.12 -0.04 2.79 2.94 3dreA1 ASN 222 HD21 0.04 -0.04 0.03 -0.04 7.03 7.02 3dreA1 ASN 222 HD22 0.05 0.04 0.08 -0.04 7.74 7.87 3dreA1 LYS 223 H 0.16 0.40 -0.50 -0.55 8.42 7.93 3dreA1 LYS 223 HA 0.23 0.06 0.27 -0.75 4.32 4.13 3dreA1 LYS 223 HB2 0.06 0.14 -0.05 -0.04 1.87 1.98 3dreA1 LYS 223 HB3 0.18 -0.01 0.13 -0.04 1.79 2.05 3dreA1 LYS 223 HG2 -0.05 0.03 -0.05 -0.04 1.46 1.34 3dreA1 LYS 223 HG3 0.08 0.10 -0.28 -0.04 1.46 1.32 3dreA1 LYS 223 HD2 -0.09 -0.01 -0.07 -0.04 1.69 1.48 3dreA1 LYS 223 HD3 -0.33 -0.01 -0.04 -0.04 1.68 1.25 3dreA1 LYS 223 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.84 3dreA1 LYS 223 HE3 0.03 0.04 -0.05 -0.04 2.99 2.97 3dreA1 THR 224 H 0.16 -0.07 -0.07 -0.55 8.28 7.76 3dreA1 THR 224 HA 0.14 0.37 0.97 -0.75 4.39 5.12 3dreA1 THR 224 HB 0.11 0.00 0.21 -0.04 4.32 4.61 3dreA1 THR 224 HG23 0.08 0.04 -0.09 -0.04 1.22 1.21 3dreA1 PHE 225 H 0.22 0.01 0.15 -0.55 8.34 8.17 3dreA1 PHE 225 HA 0.09 0.32 1.00 -0.75 4.62 5.28 3dreA1 PHE 225 HB2 0.14 -0.02 -0.09 -0.04 3.15 3.13 3dreA1 PHE 225 HB3 0.27 -0.10 0.12 -0.04 3.06 3.31 3dreA1 PHE 225 HD2 0.31 0.02 0.00 -0.04 7.28 7.57 3dreA1 PHE 225 HE2 -0.03 -0.01 -0.10 -0.04 7.38 7.20 3dreA1 PHE 225 HZ -0.12 -0.06 -0.14 -0.04 7.32 6.96 3dreA1 LEU 226 H -0.33 0.89 0.42 -0.55 8.37 8.81 3dreA1 LEU 226 HA -0.07 0.21 1.13 -0.75 4.35 4.87 3dreA1 LEU 226 HB2 -0.85 -0.00 -0.08 -0.04 1.64 0.66 3dreA1 LEU 226 HB3 -0.41 -0.01 0.05 -0.04 1.64 1.23 3dreA1 LEU 226 HG -0.40 -0.04 -0.30 -0.04 1.64 0.86 3dreA1 LEU 226 HD13 -0.27 0.08 0.03 -0.04 0.93 0.73 3dreA1 LEU 226 HD23 -0.44 0.01 -0.08 -0.04 0.89 0.34 3dreA1 VAL 227 H 0.27 0.83 0.43 -0.55 8.24 9.22 3dreA1 VAL 227 HA -0.11 0.33 1.23 -0.75 4.13 4.82 3dreA1 VAL 227 HB 0.22 -0.07 0.06 -0.04 2.12 2.29 3dreA1 VAL 227 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 3dreA1 VAL 227 HG23 -0.27 -0.02 -0.22 -0.04 0.95 0.39 3dreA1 TRP 228 H 0.14 0.66 0.45 -0.55 7.97 8.67 3dreA1 TRP 228 HA 0.26 0.23 1.11 -0.75 4.62 5.47 3dreA1 TRP 228 HB2 -0.07 -0.07 0.21 -0.04 3.23 3.26 3dreA1 TRP 228 HB3 -0.30 -0.02 0.03 -0.04 3.23 2.90 3dreA1 TRP 228 HD1 0.26 0.05 -0.14 -0.04 7.22 7.35 3dreA1 TRP 228 HE1 0.23 0.45 0.03 -0.04 10.20 10.86 3dreA1 TRP 228 HE3 -0.18 -0.11 -0.03 -0.04 7.59 7.22 3dreA1 TRP 228 HZ2 0.23 0.11 -0.42 -0.04 7.44 7.32 3dreA1 TRP 228 HZ3 0.01 -0.06 -0.06 -0.04 7.13 6.98 3dreA1 TRP 228 HH2 0.14 0.00 -0.13 -0.04 7.19 7.17 3dreA1 VAL 229 H 0.39 0.60 0.36 -0.55 8.24 9.05 3dreA1 VAL 229 HA 0.15 0.34 1.31 -0.75 4.13 5.17 3dreA1 VAL 229 HB 0.18 -0.04 -0.02 -0.04 2.12 2.20 3dreA1 VAL 229 HG13 0.41 -0.04 0.05 -0.04 0.97 1.35 3dreA1 VAL 229 HG23 0.05 0.03 -0.07 -0.04 0.95 0.92 3dreA1 ASN 230 H 0.09 0.74 0.35 -0.55 8.53 9.16 3dreA1 ASN 230 HA 0.08 -0.02 0.23 -0.75 4.76 4.29 3dreA1 ASN 230 HB2 -0.01 0.20 -0.13 -0.04 2.88 2.90 3dreA1 ASN 230 HB3 -0.02 0.03 0.16 -0.04 2.79 2.91 3dreA1 ASN 230 HD21 -0.14 -0.05 0.11 -0.04 7.03 6.91 3dreA1 ASN 230 HD22 -0.05 0.55 0.08 -0.04 7.74 8.27 3dreA1 GLU 231 H -0.01 0.06 -0.34 -0.55 8.60 7.76 3dreA1 GLU 231 HA 0.14 0.22 0.61 -0.75 4.29 4.50 3dreA1 GLU 231 HB2 -0.97 0.06 -0.06 -0.04 2.09 1.08 3dreA1 GLU 231 HB3 -0.16 -0.15 0.10 -0.04 1.99 1.74 3dreA1 GLU 231 HG2 0.07 0.07 -0.06 -0.04 2.34 2.38 3dreA1 GLU 231 HG3 -0.38 0.07 -0.05 -0.04 2.34 1.93 3dreA1 GLU 232 H 0.04 0.10 0.05 -0.55 8.60 8.24 3dreA1 GLU 232 HA 0.08 0.12 0.38 -0.75 4.29 4.12 3dreA1 GLU 232 HB2 0.08 -0.00 0.06 -0.04 2.09 2.19 3dreA1 GLU 232 HB3 0.06 -0.04 -0.05 -0.04 1.99 1.92 3dreA1 GLU 232 HG2 0.06 0.00 -0.00 -0.04 2.34 2.36 3dreA1 GLU 232 HG3 0.07 0.01 -0.00 -0.04 2.34 2.38 3dreA1 ASP 233 H 0.06 0.15 -0.20 -0.55 8.40 7.86 3dreA1 ASP 233 HA -0.02 0.12 0.65 -0.75 4.63 4.63 3dreA1 ASP 233 HB2 0.02 0.06 -0.06 -0.04 2.71 2.68 3dreA1 ASP 233 HB3 -0.04 0.04 0.06 -0.04 2.70 2.73 3dreA1 HIS 234 H -0.17 0.10 0.18 -0.55 8.41 7.99 3dreA1 HIS 234 HA -0.00 0.05 0.43 -0.75 4.63 4.36 3dreA1 HIS 234 HB2 0.04 0.20 0.35 -0.04 3.26 3.82 3dreA1 HIS 234 HB3 -0.00 0.02 0.07 -0.04 3.20 3.25 3dreA1 HIS 234 HD2 -0.00 0.02 0.00 -0.04 6.97 6.95 3dreA1 HIS 234 HE1 0.15 0.14 -0.17 -0.04 7.75 7.83 3dreA1 LEU 235 H 0.09 0.44 0.09 -0.55 8.37 8.44 3dreA1 LEU 235 HA 0.10 0.43 1.06 -0.75 4.35 5.18 3dreA1 LEU 235 HB2 0.01 -0.10 0.01 -0.04 1.64 1.53 3dreA1 LEU 235 HB3 0.02 0.04 -0.05 -0.04 1.64 1.60 3dreA1 LEU 235 HG 0.18 -0.12 -0.38 -0.04 1.64 1.29 3dreA1 LEU 235 HD13 0.33 -0.01 -0.16 -0.04 0.93 1.06 3dreA1 LEU 235 HD23 0.10 0.06 -0.03 -0.04 0.89 0.99 3dreA1 ARG 236 H 0.07 0.57 0.33 -0.55 8.46 8.88 3dreA1 ARG 236 HA -0.04 0.26 1.00 -0.75 4.34 4.80 3dreA1 ARG 236 HB2 0.11 -0.07 0.22 -0.04 1.90 2.11 3dreA1 ARG 236 HB3 -0.10 0.09 0.10 -0.04 1.80 1.84 3dreA1 ARG 236 HG2 0.04 0.09 0.01 -0.04 1.67 1.76 3dreA1 ARG 236 HG3 0.11 -0.07 -0.25 -0.04 1.67 1.41 3dreA1 ARG 236 HD2 0.13 -0.17 -0.02 -0.04 3.22 3.12 3dreA1 ARG 236 HD3 0.39 0.01 -0.02 -0.04 3.22 3.56 3dreA1 VAL 237 H -0.08 0.50 0.22 -0.55 8.24 8.32 3dreA1 VAL 237 HA -0.25 0.25 1.13 -0.75 4.13 4.50 3dreA1 VAL 237 HB -0.10 -0.04 0.06 -0.04 2.12 2.00 3dreA1 VAL 237 HG13 -0.23 0.01 -0.12 -0.04 0.97 0.59 3dreA1 VAL 237 HG23 -0.15 -0.02 -0.20 -0.04 0.95 0.54 3dreA1 ILE 238 H -0.35 0.84 0.45 -0.55 8.25 8.65 3dreA1 ILE 238 HA 0.01 0.30 1.25 -0.75 4.18 4.99 3dreA1 ILE 238 HB -0.30 -0.03 0.06 -0.04 1.89 1.57 3dreA1 ILE 238 HG12 -0.23 0.02 -0.17 -0.04 1.49 1.06 3dreA1 ILE 238 HG13 -0.40 -0.10 -0.47 -0.04 1.21 0.21 3dreA1 ILE 238 HG23 -0.10 0.00 -0.20 -0.04 0.93 0.59 3dreA1 ILE 238 HD13 -0.67 0.00 -0.13 -0.04 0.88 0.04 3dreA1 SER 239 H 0.14 0.67 0.44 -0.55 8.46 9.17 3dreA1 SER 239 HA 0.34 0.26 1.08 -0.75 4.49 5.42 3dreA1 SER 239 HB2 0.57 -0.07 0.06 -0.04 3.95 4.47 3dreA1 SER 239 HB3 0.30 -0.06 0.23 -0.04 3.93 4.36 3dreA1 MET 240 H 0.15 0.72 0.37 -0.55 8.47 9.16 3dreA1 MET 240 HA 0.05 0.14 0.74 -0.75 4.52 4.70 3dreA1 MET 240 HB2 0.01 0.04 0.19 -0.04 2.15 2.34 3dreA1 MET 240 HB3 0.03 -0.02 -0.30 -0.04 2.03 1.69 3dreA1 MET 240 HG2 0.08 0.04 -0.30 -0.04 2.63 2.41 3dreA1 MET 240 HG3 0.08 -0.00 -0.15 -0.04 2.56 2.45 3dreA1 MET 240 HE3 -0.02 0.01 -0.26 -0.04 2.10 1.79 3dreA1 GLN 241 H 0.02 0.54 0.40 -0.55 8.47 8.88 3dreA1 GLN 241 HA 0.04 0.09 0.45 -0.75 4.36 4.18 3dreA1 GLN 241 HB2 0.04 -0.05 0.24 -0.04 2.15 2.34 3dreA1 GLN 241 HB3 0.06 0.24 0.03 -0.04 2.02 2.31 3dreA1 GLN 241 HG2 0.04 -0.09 -0.19 -0.04 2.40 2.12 3dreA1 GLN 241 HG3 0.03 0.27 -0.31 -0.04 2.39 2.33 3dreA1 GLN 241 HE21 0.03 -0.08 -0.01 -0.04 6.97 6.87 3dreA1 GLN 241 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.62 3dreA1 LYS 242 H 0.01 0.12 0.23 -0.55 8.42 8.22 3dreA1 LYS 242 HA -0.01 0.16 0.79 -0.75 4.32 4.50 3dreA1 LYS 242 HB2 0.00 -0.05 0.16 -0.04 1.87 1.94 3dreA1 LYS 242 HB3 -0.01 0.06 0.18 -0.04 1.79 1.98 3dreA1 LYS 242 HG2 -0.01 -0.02 0.13 -0.04 1.46 1.52 3dreA1 LYS 242 HG3 -0.01 -0.01 0.09 -0.04 1.46 1.49 3dreA1 LYS 242 HD2 -0.03 0.04 0.11 -0.04 1.69 1.77 3dreA1 LYS 242 HD3 -0.04 0.01 0.06 -0.04 1.68 1.66 3dreA1 LYS 242 HE2 -0.04 0.04 -0.00 -0.04 2.99 2.94 3dreA1 LYS 242 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.93 3dreA1 GLY 243 H 0.00 0.62 0.07 -0.55 8.43 8.58 3dreA1 GLY 243 HA2 0.02 0.13 0.36 -0.51 4.01 4.01 3dreA1 GLY 243 HA3 0.02 0.06 0.69 -0.51 4.01 4.27 3dreA1 GLY 244 H 0.03 0.16 0.09 -0.55 8.43 8.16 3dreA1 GLY 244 HA2 0.03 0.20 0.63 -0.51 4.01 4.37 3dreA1 GLY 244 HA3 0.04 0.17 0.31 -0.51 4.01 4.02 3dreA1 ASN 245 H 0.03 0.25 -0.33 -0.55 8.53 7.93 3dreA1 ASN 245 HA 0.03 0.11 0.60 -0.75 4.76 4.75 3dreA1 ASN 245 HB2 0.03 0.10 0.13 -0.04 2.88 3.10 3dreA1 ASN 245 HB3 0.04 -0.19 0.20 -0.04 2.79 2.80 3dreA1 ASN 245 HD21 0.02 0.02 0.09 -0.04 7.03 7.12 3dreA1 ASN 245 HD22 0.03 -0.16 0.10 -0.04 7.74 7.67 3dreA1 MET 246 H 0.03 0.52 -0.03 -0.55 8.47 8.45 3dreA1 MET 246 HA 0.03 0.04 0.28 -0.75 4.52 4.12 3dreA1 MET 246 HB2 0.01 0.03 0.06 -0.04 2.15 2.20 3dreA1 MET 246 HB3 0.01 0.11 0.16 -0.04 2.03 2.26 3dreA1 MET 246 HG2 -0.05 0.04 -0.02 -0.04 2.63 2.56 3dreA1 MET 246 HG3 -0.04 -0.04 -0.17 -0.04 2.56 2.27 3dreA1 MET 246 HE3 -0.03 0.04 -0.05 -0.04 2.10 2.01 3dreA1 LYS 247 H 0.05 0.38 -0.29 -0.55 8.42 8.01 3dreA1 LYS 247 HA 0.14 0.09 0.33 -0.75 4.32 4.12 3dreA1 LYS 247 HB2 0.06 0.11 -0.24 -0.04 1.87 1.76 3dreA1 LYS 247 HB3 0.05 -0.09 -0.08 -0.04 1.79 1.63 3dreA1 LYS 247 HG2 0.07 -0.05 -0.28 -0.04 1.46 1.16 3dreA1 LYS 247 HG3 0.10 0.09 -0.06 -0.04 1.46 1.55 3dreA1 LYS 247 HD2 0.05 0.03 -0.09 -0.04 1.69 1.63 3dreA1 LYS 247 HD3 0.04 -0.05 -0.09 -0.04 1.68 1.55 3dreA1 LYS 247 HE2 0.04 -0.04 -0.09 -0.04 2.99 2.86 3dreA1 LYS 247 HE3 0.05 0.09 -0.07 -0.04 2.99 3.03 3dreA1 GLU 248 H 0.06 0.16 -0.24 -0.55 8.60 8.04 3dreA1 GLU 248 HA 0.05 0.02 0.39 -0.75 4.29 3.99 3dreA1 GLU 248 HB2 0.04 -0.03 0.09 -0.04 2.09 2.14 3dreA1 GLU 248 HB3 0.05 0.18 0.11 -0.04 1.99 2.28 3dreA1 GLU 248 HG2 0.04 0.03 -0.27 -0.04 2.34 2.10 3dreA1 GLU 248 HG3 0.03 -0.05 0.02 -0.04 2.34 2.30 3dreA1 VAL 249 H 0.08 0.42 -0.22 -0.55 8.24 7.97 3dreA1 VAL 249 HA 0.10 0.07 0.34 -0.75 4.13 3.88 3dreA1 VAL 249 HB 0.08 0.06 -0.00 -0.04 2.12 2.21 3dreA1 VAL 249 HG13 0.08 -0.03 -0.34 -0.04 0.97 0.64 3dreA1 VAL 249 HG23 0.05 0.06 -0.19 -0.04 0.95 0.84 3dreA1 PHE 250 H 0.22 0.65 -0.18 -0.55 8.34 8.49 3dreA1 PHE 250 HA 0.07 0.02 0.40 -0.75 4.62 4.35 3dreA1 PHE 250 HB2 -0.01 0.06 0.07 -0.04 3.15 3.24 3dreA1 PHE 250 HB3 0.03 0.09 0.11 -0.04 3.06 3.25 3dreA1 PHE 250 HD2 -0.02 0.04 -0.02 -0.04 7.28 7.24 3dreA1 PHE 250 HE2 0.13 -0.00 -0.17 -0.04 7.38 7.29 3dreA1 PHE 250 HZ 0.12 -0.03 -0.18 -0.04 7.32 7.19 3dreA1 THR 251 H 0.10 0.63 -0.13 -0.55 8.28 8.33 3dreA1 THR 251 HA -0.16 -0.03 0.46 -0.75 4.39 3.90 3dreA1 THR 251 HB 0.01 0.11 0.17 -0.04 4.32 4.56 3dreA1 THR 251 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.04 3dreA1 ARG 252 H 0.02 0.64 -0.10 -0.55 8.46 8.47 3dreA1 ARG 252 HA -0.12 -0.04 0.39 -0.75 4.34 3.82 3dreA1 ARG 252 HB2 -0.02 -0.02 0.11 -0.04 1.90 1.93 3dreA1 ARG 252 HB3 0.06 0.17 0.17 -0.04 1.80 2.16 3dreA1 ARG 252 HG2 -0.12 0.02 -0.20 -0.04 1.67 1.34 3dreA1 ARG 252 HG3 -0.26 -0.09 -0.01 -0.04 1.67 1.27 3dreA1 ARG 252 HD2 0.10 0.11 0.01 -0.04 3.22 3.39 3dreA1 ARG 252 HD3 0.09 -0.06 -0.19 -0.04 3.22 3.02 3dreA1 PHE 253 H 0.18 0.51 -0.26 -0.55 8.34 8.22 3dreA1 PHE 253 HA 0.19 0.01 0.38 -0.75 4.62 4.44 3dreA1 PHE 253 HB2 0.14 0.08 0.14 -0.04 3.15 3.47 3dreA1 PHE 253 HB3 0.01 0.15 0.25 -0.04 3.06 3.43 3dreA1 PHE 253 HD2 0.07 0.01 -0.06 -0.04 7.28 7.26 3dreA1 PHE 253 HE2 0.10 0.02 -0.13 -0.04 7.38 7.33 3dreA1 PHE 253 HZ 0.03 0.05 -0.18 -0.04 7.32 7.17 3dreA1 CYS 254 H -0.12 0.73 0.00 -0.55 8.50 8.57 3dreA1 CYS 254 HA -0.28 -0.03 0.42 -0.75 4.58 3.93 3dreA1 CYS 254 HB2 -0.29 0.04 0.22 -0.04 2.97 2.90 3dreA1 CYS 254 HB3 -0.20 0.08 0.13 -0.04 2.97 2.93 3dreA1 THR 255 H -0.16 0.77 -0.02 -0.55 8.28 8.32 3dreA1 THR 255 HA -0.13 -0.01 0.45 -0.75 4.39 3.95 3dreA1 THR 255 HB -0.11 -0.01 0.11 -0.04 4.32 4.27 3dreA1 THR 255 HG23 -0.18 0.03 0.07 -0.04 1.22 1.10 3dreA1 GLY 256 H -0.31 0.74 -0.17 -0.55 8.43 8.15 3dreA1 GLY 256 HA2 -0.30 -0.02 0.41 -0.51 4.01 3.59 3dreA1 GLY 256 HA3 -0.60 0.11 0.31 -0.51 4.01 3.32 3dreA1 LEU 257 H -0.20 0.64 -0.04 -0.55 8.37 8.22 3dreA1 LEU 257 HA -0.07 -0.01 0.39 -0.75 4.35 3.91 3dreA1 LEU 257 HB2 -0.30 0.13 0.15 -0.04 1.64 1.57 3dreA1 LEU 257 HB3 -0.16 -0.07 -0.03 -0.04 1.64 1.33 3dreA1 LEU 257 HG -0.43 0.05 0.01 -0.04 1.64 1.23 3dreA1 LEU 257 HD13 -1.02 -0.01 -0.11 -0.04 0.93 -0.25 3dreA1 LEU 257 HD23 -0.32 -0.02 -0.07 -0.04 0.89 0.44 3dreA1 THR 258 H -0.13 0.60 -0.20 -0.55 8.28 8.00 3dreA1 THR 258 HA -0.05 -0.03 0.41 -0.75 4.39 3.97 3dreA1 THR 258 HB -0.10 0.11 0.20 -0.04 4.32 4.49 3dreA1 THR 258 HG23 -0.07 -0.03 -0.10 -0.04 1.22 0.98 3dreA1 GLN 259 H -0.12 0.63 -0.08 -0.55 8.47 8.35 3dreA1 GLN 259 HA -0.10 -0.01 0.44 -0.75 4.36 3.93 3dreA1 GLN 259 HB2 -0.13 0.11 0.12 -0.04 2.15 2.20 3dreA1 GLN 259 HB3 -0.10 -0.03 0.04 -0.04 2.02 1.88 3dreA1 GLN 259 HG2 -0.09 -0.09 0.04 -0.04 2.40 2.23 3dreA1 GLN 259 HG3 -0.11 0.48 0.18 -0.04 2.39 2.90 3dreA1 GLN 259 HE21 -0.08 -0.07 -0.03 -0.04 6.97 6.76 3dreA1 GLN 259 HE22 -0.10 -0.01 -0.03 -0.04 7.69 7.51 3dreA1 ILE 260 H -0.15 0.53 -0.21 -0.55 8.25 7.88 3dreA1 ILE 260 HA -0.36 0.05 0.35 -0.75 4.18 3.46 3dreA1 ILE 260 HB -0.12 0.10 0.13 -0.04 1.89 1.96 3dreA1 ILE 260 HG12 -0.32 -0.04 -0.09 -0.04 1.49 1.00 3dreA1 ILE 260 HG13 -0.18 0.05 -0.00 -0.04 1.21 1.04 3dreA1 ILE 260 HG23 -0.61 -0.03 -0.19 -0.04 0.93 0.06 3dreA1 ILE 260 HD13 -0.06 -0.02 -0.16 -0.04 0.88 0.60 3dreA1 GLU 261 H -0.15 0.63 -0.11 -0.55 8.60 8.42 3dreA1 GLU 261 HA -0.52 -0.03 0.36 -0.75 4.29 3.36 3dreA1 GLU 261 HB2 -0.10 0.02 0.11 -0.04 2.09 2.09 3dreA1 GLU 261 HB3 -0.11 0.13 0.15 -0.04 1.99 2.12 3dreA1 GLU 261 HG2 -0.16 0.02 -0.13 -0.04 2.34 2.03 3dreA1 GLU 261 HG3 -0.51 -0.09 0.08 -0.04 2.34 1.78 3dreA1 THR 262 H -0.14 0.57 -0.17 -0.55 8.28 7.99 3dreA1 THR 262 HA -0.07 -0.01 0.43 -0.75 4.39 3.98 3dreA1 THR 262 HB -0.09 0.14 0.16 -0.04 4.32 4.48 3dreA1 THR 262 HG23 -0.05 -0.02 -0.07 -0.04 1.22 1.04 3dreA1 LEU 263 H -0.16 0.56 -0.17 -0.55 8.37 8.06 3dreA1 LEU 263 HA -0.04 -0.01 0.42 -0.75 4.35 3.98 3dreA1 LEU 263 HB2 -0.26 0.16 0.18 -0.04 1.64 1.69 3dreA1 LEU 263 HB3 -0.07 -0.06 0.02 -0.04 1.64 1.49 3dreA1 LEU 263 HG -0.11 0.09 0.09 -0.04 1.64 1.66 3dreA1 LEU 263 HD13 -0.15 -0.02 -0.07 -0.04 0.93 0.65 3dreA1 LEU 263 HD23 -0.05 -0.02 0.00 -0.04 0.89 0.78 3dreA1 PHE 264 H -0.13 0.49 -0.18 -0.55 8.34 7.96 3dreA1 PHE 264 HA -0.01 0.01 0.40 -0.75 4.62 4.27 3dreA1 PHE 264 HB2 -0.24 0.08 0.11 -0.04 3.15 3.05 3dreA1 PHE 264 HB3 -0.06 -0.06 -0.23 -0.04 3.06 2.67 3dreA1 PHE 264 HD2 -0.23 -0.03 -0.18 -0.04 7.28 6.79 3dreA1 PHE 264 HE2 0.10 0.05 -0.27 -0.04 7.38 7.22 3dreA1 PHE 264 HZ -0.03 -0.04 -0.15 -0.04 7.32 7.06 3dreA1 LYS 265 H 0.02 0.65 -0.07 -0.55 8.42 8.46 3dreA1 LYS 265 HA 0.02 0.07 0.47 -0.75 4.32 4.13 3dreA1 LYS 265 HB2 -0.04 0.13 0.29 -0.04 1.87 2.21 3dreA1 LYS 265 HB3 -0.02 -0.03 0.01 -0.04 1.79 1.72 3dreA1 LYS 265 HG2 -0.04 -0.07 0.02 -0.04 1.46 1.33 3dreA1 LYS 265 HG3 -0.03 -0.06 0.05 -0.04 1.46 1.39 3dreA1 LYS 265 HD2 -0.03 0.21 0.08 -0.04 1.69 1.90 3dreA1 LYS 265 HD3 -0.08 0.05 0.04 -0.04 1.68 1.65 3dreA1 LYS 265 HE2 -0.05 -0.09 0.02 -0.04 2.99 2.83 3dreA1 LYS 265 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.86 3dreA1 SER 266 H 0.02 0.56 -0.20 -0.55 8.46 8.30 3dreA1 SER 266 HA 0.00 -0.04 0.38 -0.75 4.49 4.08 3dreA1 SER 266 HB2 0.03 0.23 0.11 -0.04 3.95 4.28 3dreA1 SER 266 HB3 0.01 -0.09 0.07 -0.04 3.93 3.88 3dreA1 LYS 267 H 0.11 0.38 -0.59 -0.55 8.42 7.76 3dreA1 LYS 267 HA 0.05 0.10 0.76 -0.75 4.32 4.48 3dreA1 LYS 267 HB2 0.31 0.09 0.09 -0.04 1.87 2.32 3dreA1 LYS 267 HB3 0.28 -0.08 0.15 -0.04 1.79 2.10 3dreA1 LYS 267 HG2 0.10 0.12 -0.05 -0.04 1.46 1.59 3dreA1 LYS 267 HG3 0.12 -0.06 -0.00 -0.04 1.46 1.47 3dreA1 LYS 267 HD2 0.09 -0.05 0.01 -0.04 1.69 1.70 3dreA1 LYS 267 HD3 0.06 0.07 -0.12 -0.04 1.68 1.65 3dreA1 LYS 267 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.92 3dreA1 LYS 267 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.90 3dreA1 ASP 268 H 0.00 0.67 -0.26 -0.55 8.40 8.27 3dreA1 ASP 268 HA -0.08 0.02 0.33 -0.75 4.63 4.15 3dreA1 ASP 268 HB2 -0.21 0.26 -0.03 -0.04 2.71 2.68 3dreA1 ASP 268 HB3 -0.21 -0.11 0.25 -0.04 2.70 2.60 3dreA1 TYR 269 H 0.09 0.59 -0.05 -0.55 8.29 8.37 3dreA1 TYR 269 HA -0.05 0.14 0.82 -0.75 4.56 4.72 3dreA1 TYR 269 HB2 -0.10 0.07 -0.02 -0.04 3.06 2.97 3dreA1 TYR 269 HB3 -0.20 -0.09 -0.07 -0.04 2.98 2.58 3dreA1 TYR 269 HD2 -0.05 0.03 -0.06 -0.04 7.15 7.02 3dreA1 TYR 269 HE2 -0.12 -0.03 -0.02 -0.04 6.85 6.64 3dreA1 GLU 270 H 0.12 0.26 0.17 -0.55 8.60 8.61 3dreA1 GLU 270 HA -0.07 0.14 0.68 -0.75 4.29 4.29 3dreA1 GLU 270 HB2 0.04 -0.01 0.09 -0.04 2.09 2.16 3dreA1 GLU 270 HB3 0.01 0.08 -0.24 -0.04 1.99 1.80 3dreA1 GLU 270 HG2 0.07 -0.05 -0.03 -0.04 2.34 2.28 3dreA1 GLU 270 HG3 0.12 0.11 -0.21 -0.04 2.34 2.32 3dreA1 PHE 271 H -0.01 0.13 0.14 -0.55 8.34 8.05 3dreA1 PHE 271 HA 0.21 0.24 0.73 -0.75 4.62 5.03 3dreA1 PHE 271 HB2 0.32 -0.03 0.04 -0.04 3.15 3.43 3dreA1 PHE 271 HB3 0.29 0.06 0.10 -0.04 3.06 3.47 3dreA1 PHE 271 HD2 0.16 0.04 -0.08 -0.04 7.28 7.35 3dreA1 PHE 271 HE2 0.16 0.03 -0.11 -0.04 7.38 7.42 3dreA1 PHE 271 HZ -0.12 0.02 -0.10 -0.04 7.32 7.09 3dreA1 MET 272 H 0.36 0.47 0.28 -0.55 8.47 9.03 3dreA1 MET 272 HA 0.24 0.06 0.58 -0.75 4.52 4.64 3dreA1 MET 272 HB2 0.18 0.05 0.19 -0.04 2.15 2.53 3dreA1 MET 272 HB3 0.14 -0.01 0.00 -0.04 2.03 2.12 3dreA1 MET 272 HG2 0.16 -0.03 -0.01 -0.04 2.63 2.70 3dreA1 MET 272 HG3 0.21 0.02 -0.37 -0.04 2.56 2.38 3dreA1 MET 272 HE3 0.18 -0.02 -0.07 -0.04 2.10 2.15 3dreA1 TRP 273 H 0.28 0.29 0.25 -0.55 7.97 8.24 3dreA1 TRP 273 HA -0.05 0.32 0.65 -0.75 4.62 4.78 3dreA1 TRP 273 HB2 0.01 0.05 -0.39 -0.04 3.23 2.86 3dreA1 TRP 273 HB3 0.02 0.01 -0.12 -0.04 3.23 3.10 3dreA1 TRP 273 HD1 -1.76 0.02 -0.22 -0.04 7.22 5.22 3dreA1 TRP 273 HE1 -0.30 -0.04 -0.07 -0.04 10.20 9.76 3dreA1 TRP 273 HE3 -0.02 0.01 -0.43 -0.04 7.59 7.11 3dreA1 TRP 273 HZ2 -0.04 0.01 -0.02 -0.04 7.44 7.35 3dreA1 TRP 273 HZ3 -0.01 0.00 -0.09 -0.04 7.13 7.00 3dreA1 TRP 273 HH2 -0.01 0.01 -0.04 -0.04 7.19 7.11 3dreA1 ASN 274 H -1.22 0.57 0.24 -0.55 8.53 7.58 3dreA1 ASN 274 HA -0.43 0.17 0.49 -0.75 4.76 4.24 3dreA1 ASN 274 HB2 -0.17 0.05 0.20 -0.04 2.88 2.92 3dreA1 ASN 274 HB3 -0.14 0.09 -0.07 -0.04 2.79 2.64 3dreA1 ASN 274 HD21 -0.14 0.02 -0.06 -0.04 7.03 6.81 3dreA1 ASN 274 HD22 -0.10 0.04 -0.10 -0.04 7.74 7.53 3dreA1 PRO 275 HA -0.48 0.16 0.54 -0.51 4.44 4.15 3dreA1 PRO 275 HB2 -0.05 0.06 0.05 -0.04 2.28 2.30 3dreA1 PRO 275 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 3dreA1 PRO 275 HG2 0.06 0.07 0.09 -0.04 2.03 2.21 3dreA1 PRO 275 HG3 0.20 0.05 0.08 -0.04 2.03 2.32 3dreA1 PRO 275 HD2 -0.15 0.12 0.22 -0.04 3.68 3.83 3dreA1 PRO 275 HD3 -0.15 0.15 0.23 -0.04 3.65 3.84 3dreA1 HIS 276 H -0.17 -0.00 -0.26 -0.55 8.41 7.43 3dreA1 HIS 276 HA -0.03 0.27 0.91 -0.75 4.63 5.02 3dreA1 HIS 276 HB2 -0.07 0.06 0.04 -0.04 3.26 3.26 3dreA1 HIS 276 HB3 -0.12 -0.15 0.09 -0.04 3.20 2.98 3dreA1 HIS 276 HD2 -0.04 -0.11 -0.09 -0.04 6.97 6.69 3dreA1 HIS 276 HE1 -0.07 0.25 -0.11 -0.04 7.75 7.78 3dreA1 LEU 277 H -0.33 0.00 -0.03 -0.55 8.37 7.47 3dreA1 LEU 277 HA -0.55 0.25 0.74 -0.75 4.35 4.04 3dreA1 LEU 277 HB2 -0.40 -0.01 -0.06 -0.04 1.64 1.12 3dreA1 LEU 277 HB3 -0.52 -0.02 0.01 -0.04 1.64 1.07 3dreA1 LEU 277 HG -0.21 -0.04 -0.13 -0.04 1.64 1.22 3dreA1 LEU 277 HD13 -0.49 -0.00 -0.08 -0.04 0.93 0.31 3dreA1 LEU 277 HD23 -0.45 0.05 -0.16 -0.04 0.89 0.29 3dreA1 GLY 278 H -0.61 0.28 -0.14 -0.55 8.43 7.41 3dreA1 GLY 278 HA2 -0.70 0.05 0.31 -0.51 4.01 3.15 3dreA1 GLY 278 HA3 -0.49 0.09 0.57 -0.51 4.01 3.67 3dreA1 TYR 279 H -0.02 0.66 0.31 -0.55 8.29 8.69 3dreA1 TYR 279 HA 0.17 0.14 0.73 -0.75 4.56 4.84 3dreA1 TYR 279 HB2 0.03 0.09 0.05 -0.04 3.06 3.19 3dreA1 TYR 279 HB3 0.03 0.03 0.01 -0.04 2.98 3.00 3dreA1 TYR 279 HD2 0.23 0.16 0.10 -0.04 7.15 7.59 3dreA1 TYR 279 HE2 0.21 -0.07 -0.03 -0.04 6.85 6.91 3dreA1 ILE 280 H 0.13 0.41 0.12 -0.55 8.25 8.36 3dreA1 ILE 280 HA -0.14 0.11 0.52 -0.75 4.18 3.92 3dreA1 ILE 280 HB 0.07 -0.10 0.01 -0.04 1.89 1.83 3dreA1 ILE 280 HG12 -0.05 0.09 -0.25 -0.04 1.49 1.23 3dreA1 ILE 280 HG13 -0.01 -0.08 -0.14 -0.04 1.21 0.95 3dreA1 ILE 280 HG23 0.09 -0.02 -0.19 -0.04 0.93 0.77 3dreA1 ILE 280 HD13 -0.32 0.01 -0.22 -0.04 0.88 0.31 3dreA1 LEU 281 H -0.02 0.28 0.05 -0.55 8.37 8.14 3dreA1 LEU 281 HA -0.02 0.07 0.57 -0.75 4.35 4.22 3dreA1 LEU 281 HB2 0.00 0.09 -0.23 -0.04 1.64 1.46 3dreA1 LEU 281 HB3 0.00 -0.11 -0.03 -0.04 1.64 1.46 3dreA1 LEU 281 HG 0.00 0.05 -0.78 -0.04 1.64 0.88 3dreA1 LEU 281 HD13 -0.01 0.10 -0.10 -0.04 0.93 0.89 3dreA1 LEU 281 HD23 -0.04 0.03 -0.40 -0.04 0.89 0.43 3dreA1 THR 282 H -0.01 0.16 0.08 -0.55 8.28 7.97 3dreA1 THR 282 HA 0.00 0.03 0.37 -0.75 4.39 4.03 3dreA1 THR 282 HB 0.03 -0.01 0.15 -0.04 4.32 4.45 3dreA1 THR 282 HG23 0.04 0.04 -0.04 -0.04 1.22 1.22 3dreA1 CYS 283 H 0.06 0.08 -0.15 -0.55 8.50 7.95 3dreA1 CYS 283 HA 0.12 0.31 0.96 -0.75 4.58 5.21 3dreA1 CYS 283 HB2 0.07 0.05 0.02 -0.04 2.97 3.07 3dreA1 CYS 283 HB3 0.07 -0.01 0.07 -0.04 2.97 3.05 3dreA1 PRO 284 HA 0.12 0.08 0.32 -0.51 4.44 4.45 3dreA1 PRO 284 HB2 0.17 0.03 -0.05 -0.04 2.28 2.39 3dreA1 PRO 284 HB3 0.25 0.06 0.01 -0.04 2.02 2.30 3dreA1 PRO 284 HG2 0.43 0.06 -0.05 -0.04 2.03 2.43 3dreA1 PRO 284 HG3 0.32 0.02 -0.03 -0.04 2.03 2.30 3dreA1 PRO 284 HD2 0.18 0.09 0.21 -0.04 3.68 4.12 3dreA1 PRO 284 HD3 0.19 0.25 0.30 -0.04 3.65 4.36 3dreA1 SER 285 H 0.10 0.02 -0.43 -0.55 8.46 7.60 3dreA1 SER 285 HA 0.06 0.15 0.38 -0.75 4.49 4.33 3dreA1 SER 285 HB2 0.01 0.11 0.06 -0.04 3.95 4.09 3dreA1 SER 285 HB3 0.02 -0.07 0.04 -0.04 3.93 3.89 3dreA1 ASN 286 H 0.07 0.47 -0.38 -0.55 8.53 8.14 3dreA1 ASN 286 HA 0.04 0.23 0.78 -0.75 4.76 5.05 3dreA1 ASN 286 HB2 0.03 -0.01 -0.02 -0.04 2.88 2.84 3dreA1 ASN 286 HB3 0.01 -0.01 0.12 -0.04 2.79 2.87 3dreA1 ASN 286 HD21 0.05 0.00 -0.08 -0.04 7.03 6.96 3dreA1 ASN 286 HD22 0.04 -0.12 -0.04 -0.04 7.74 7.58 3dreA1 LEU 287 H -0.05 0.28 -0.34 -0.55 8.37 7.71 3dreA1 LEU 287 HA -0.17 0.20 0.37 -0.75 4.35 3.99 3dreA1 LEU 287 HB2 -0.38 0.05 0.03 -0.04 1.64 1.30 3dreA1 LEU 287 HB3 -0.43 0.07 0.14 -0.04 1.64 1.38 3dreA1 LEU 287 HG -0.12 -0.04 -0.02 -0.04 1.64 1.42 3dreA1 LEU 287 HD13 -0.33 0.01 0.01 -0.04 0.93 0.57 3dreA1 LEU 287 HD23 -0.43 0.01 -0.03 -0.04 0.89 0.39 3dreA1 GLY 288 H -0.41 0.65 0.22 -0.55 8.43 8.34 3dreA1 GLY 288 HA2 -1.05 -0.05 0.27 -0.51 4.01 2.67 3dreA1 GLY 288 HA3 -0.72 0.05 0.57 -0.51 4.01 3.40 3dreA1 THR 289 H -0.11 0.56 0.36 -0.55 8.28 8.54 3dreA1 THR 289 HA 0.29 0.06 0.93 -0.75 4.39 4.92 3dreA1 THR 289 HB 0.20 -0.10 0.11 -0.04 4.32 4.48 3dreA1 THR 289 HG23 0.34 -0.03 0.00 -0.04 1.22 1.49 3dreA1 GLY 290 H -0.02 0.32 -0.00 -0.55 8.43 8.18 3dreA1 GLY 290 HA2 0.01 0.05 0.32 -0.51 4.01 3.87 3dreA1 GLY 290 HA3 0.02 -0.01 0.42 -0.51 4.01 3.93 3dreA1 LEU 291 H 0.04 -0.03 -0.35 -0.55 8.37 7.49 3dreA1 LEU 291 HA 0.02 0.50 1.16 -0.75 4.35 5.28 3dreA1 LEU 291 HB2 0.12 0.04 -0.04 -0.04 1.64 1.72 3dreA1 LEU 291 HB3 0.05 -0.07 0.06 -0.04 1.64 1.64 3dreA1 LEU 291 HG -0.15 0.09 -0.10 -0.04 1.64 1.43 3dreA1 LEU 291 HD13 0.03 -0.04 -0.03 -0.04 0.93 0.84 3dreA1 LEU 291 HD23 -0.10 -0.02 -0.33 -0.04 0.89 0.40 3dreA1 ARG 292 H -0.05 0.65 0.33 -0.55 8.46 8.83 3dreA1 ARG 292 HA -0.05 0.23 0.88 -0.75 4.34 4.65 3dreA1 ARG 292 HB2 -0.02 0.06 -0.09 -0.04 1.90 1.81 3dreA1 ARG 292 HB3 -0.04 -0.07 0.15 -0.04 1.80 1.80 3dreA1 ARG 292 HG2 -0.03 -0.06 -0.28 -0.04 1.67 1.26 3dreA1 ARG 292 HG3 -0.02 0.12 -0.05 -0.04 1.67 1.68 3dreA1 ARG 292 HD2 -0.00 0.02 -0.10 -0.04 3.22 3.09 3dreA1 ARG 292 HD3 -0.01 -0.05 -0.11 -0.04 3.22 3.02 3dreA1 ALA 293 H -0.08 0.21 0.16 -0.55 8.40 8.14 3dreA1 ALA 293 HA -0.11 0.31 1.22 -0.75 4.34 5.00 3dreA1 ALA 293 HB3 -0.15 -0.02 0.12 -0.04 1.41 1.31 3dreA1 GLY 294 H -0.03 0.64 0.37 -0.55 8.43 8.85 3dreA1 GLY 294 HA2 -0.01 0.30 1.13 -0.51 4.01 4.92 3dreA1 GLY 294 HA3 0.01 -0.02 0.22 -0.51 4.01 3.71 3dreA1 VAL 295 H 0.05 0.57 0.39 -0.55 8.24 8.71 3dreA1 VAL 295 HA 0.09 0.31 1.09 -0.75 4.13 4.86 3dreA1 VAL 295 HB 0.08 0.02 0.02 -0.04 2.12 2.19 3dreA1 VAL 295 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 3dreA1 VAL 295 HG23 0.06 -0.00 -0.02 -0.04 0.95 0.95 3dreA1 HIS 296 H 0.19 0.49 0.30 -0.55 8.41 8.85 3dreA1 HIS 296 HA 0.04 0.27 0.78 -0.75 4.63 4.97 3dreA1 HIS 296 HB2 0.00 -0.05 0.21 -0.04 3.26 3.39 3dreA1 HIS 296 HB3 0.00 -0.05 0.02 -0.04 3.20 3.12 3dreA1 HIS 296 HD2 -0.04 -0.09 -0.09 -0.04 6.97 6.71 3dreA1 HIS 296 HE1 -0.02 0.05 -0.16 -0.04 7.75 7.57 3dreA1 ILE 297 H 0.11 0.77 0.33 -0.55 8.25 8.90 3dreA1 ILE 297 HA 0.12 0.32 1.13 -0.75 4.18 5.00 3dreA1 ILE 297 HB 0.11 -0.04 -0.24 -0.04 1.89 1.68 3dreA1 ILE 297 HG12 0.16 0.11 -0.32 -0.04 1.49 1.39 3dreA1 ILE 297 HG13 0.16 -0.03 -0.34 -0.04 1.21 0.97 3dreA1 ILE 297 HG23 0.16 0.03 -0.06 -0.04 0.93 1.02 3dreA1 ILE 297 HD13 0.07 -0.02 -0.11 -0.04 0.88 0.77 3dreA1 LYS 298 H 0.13 0.65 0.31 -0.55 8.42 8.96 3dreA1 LYS 298 HA 0.09 0.05 0.72 -0.75 4.32 4.42 3dreA1 LYS 298 HB2 0.08 0.06 0.32 -0.04 1.87 2.29 3dreA1 LYS 298 HB3 0.06 0.01 0.07 -0.04 1.79 1.89 3dreA1 LYS 298 HG2 0.01 -0.06 -0.01 -0.04 1.46 1.35 3dreA1 LYS 298 HG3 0.04 -0.09 -0.01 -0.04 1.46 1.36 3dreA1 LYS 298 HD2 -0.02 -0.07 -0.03 -0.04 1.69 1.54 3dreA1 LYS 298 HD3 -0.04 0.13 -0.01 -0.04 1.68 1.72 3dreA1 LYS 298 HE2 -0.08 0.03 0.08 -0.04 2.99 2.98 3dreA1 LYS 298 HE3 -0.04 -0.07 0.02 -0.04 2.99 2.86 3dreA1 LEU 299 H 0.18 0.65 0.20 -0.55 8.37 8.85 3dreA1 LEU 299 HA 0.08 0.10 0.71 -0.75 4.35 4.49 3dreA1 LEU 299 HB2 0.06 0.05 0.06 -0.04 1.64 1.78 3dreA1 LEU 299 HB3 -0.15 -0.16 0.08 -0.04 1.64 1.37 3dreA1 LEU 299 HG 0.14 -0.02 -0.72 -0.04 1.64 1.00 3dreA1 LEU 299 HD13 0.09 -0.01 -0.14 -0.04 0.93 0.84 3dreA1 LEU 299 HD23 -0.01 0.05 -0.07 -0.04 0.89 0.83 3dreA1 PRO 300 HA 0.07 0.18 0.43 -0.51 4.44 4.61 3dreA1 PRO 300 HB2 0.02 0.06 -0.02 -0.04 2.28 2.31 3dreA1 PRO 300 HB3 0.02 0.22 -0.07 -0.04 2.02 2.15 3dreA1 PRO 300 HG2 0.05 -0.08 0.08 -0.04 2.03 2.03 3dreA1 PRO 300 HG3 0.04 0.09 0.03 -0.04 2.03 2.15 3dreA1 PRO 300 HD2 0.11 0.14 -0.11 -0.04 3.68 3.78 3dreA1 PRO 300 HD3 0.07 0.08 -0.06 -0.04 3.65 3.70 3dreA1 ASN 301 H 0.01 0.09 -0.13 -0.55 8.53 7.96 3dreA1 ASN 301 HA -0.00 0.18 0.48 -0.75 4.76 4.66 3dreA1 ASN 301 HB2 -0.01 -0.09 0.14 -0.04 2.88 2.88 3dreA1 ASN 301 HB3 0.00 0.03 -0.04 -0.04 2.79 2.75 3dreA1 ASN 301 HD21 0.03 0.05 -0.01 -0.04 7.03 7.06 3dreA1 ASN 301 HD22 0.03 -0.02 0.03 -0.04 7.74 7.75 3dreA1 LEU 302 H -0.11 0.09 -0.04 -0.55 8.37 7.76 3dreA1 LEU 302 HA -0.14 0.01 0.36 -0.75 4.35 3.84 3dreA1 LEU 302 HB2 -0.17 0.00 0.04 -0.04 1.64 1.48 3dreA1 LEU 302 HB3 -0.40 0.06 -0.00 -0.04 1.64 1.25 3dreA1 LEU 302 HG -0.23 -0.01 -0.08 -0.04 1.64 1.27 3dreA1 LEU 302 HD13 -0.17 -0.01 -0.04 -0.04 0.93 0.67 3dreA1 LEU 302 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.86 3dreA1 GLY 303 H -0.30 0.41 -0.43 -0.55 8.43 7.56 3dreA1 GLY 303 HA2 -1.51 -0.07 0.28 -0.51 4.01 2.19 3dreA1 GLY 303 HA3 -0.09 0.15 0.26 -0.51 4.01 3.82 3dreA1 LYS 304 H -0.08 0.38 -0.43 -0.55 8.42 7.74 3dreA1 LYS 304 HA 0.04 0.15 0.88 -0.75 4.32 4.64 3dreA1 LYS 304 HB2 0.01 -0.10 0.12 -0.04 1.87 1.86 3dreA1 LYS 304 HB3 0.03 0.02 0.05 -0.04 1.79 1.85 3dreA1 LYS 304 HG2 -0.01 0.25 0.23 -0.04 1.46 1.89 3dreA1 LYS 304 HG3 -0.00 -0.09 -0.03 -0.04 1.46 1.30 3dreA1 LYS 304 HD2 0.00 -0.10 0.03 -0.04 1.69 1.58 3dreA1 LYS 304 HD3 0.01 0.06 0.07 -0.04 1.68 1.78 3dreA1 LYS 304 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 3dreA1 LYS 304 HE3 0.01 -0.08 0.02 -0.04 2.99 2.90 3dreA1 HIS 305 H 0.00 0.27 -0.13 -0.55 8.41 8.00 3dreA1 HIS 305 HA -0.01 0.02 0.45 -0.75 4.63 4.34 3dreA1 HIS 305 HB2 -0.07 0.10 0.13 -0.04 3.26 3.39 3dreA1 HIS 305 HB3 -0.03 0.03 0.13 -0.04 3.20 3.29 3dreA1 HIS 305 HD2 -0.02 0.09 -0.01 -0.04 6.97 6.98 3dreA1 HIS 305 HE1 0.01 0.04 0.00 -0.04 7.75 7.75 3dreA1 GLU 306 H -0.37 0.13 0.20 -0.55 8.60 8.01 3dreA1 GLU 306 HA 0.04 0.19 0.44 -0.75 4.29 4.21 3dreA1 GLU 306 HB2 -0.00 0.02 0.09 -0.04 2.09 2.16 3dreA1 GLU 306 HB3 -0.06 0.07 0.15 -0.04 1.99 2.10 3dreA1 GLU 306 HG2 -0.34 -0.07 0.15 -0.04 2.34 2.04 3dreA1 GLU 306 HG3 0.01 -0.00 -0.07 -0.04 2.34 2.24 3dreA1 LYS 307 H 0.74 0.07 -0.19 -0.55 8.42 8.47 3dreA1 LYS 307 HA 0.11 0.17 0.64 -0.75 4.32 4.49 3dreA1 LYS 307 HB2 0.09 0.02 -0.03 -0.04 1.87 1.91 3dreA1 LYS 307 HB3 0.06 0.03 0.07 -0.04 1.79 1.91 3dreA1 LYS 307 HG2 0.21 -0.08 -0.07 -0.04 1.46 1.48 3dreA1 LYS 307 HG3 0.22 0.00 -0.02 -0.04 1.46 1.62 3dreA1 LYS 307 HD2 0.05 0.03 -0.00 -0.04 1.69 1.73 3dreA1 LYS 307 HD3 0.07 0.03 -0.05 -0.04 1.68 1.69 3dreA1 LYS 307 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.98 3dreA1 LYS 307 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.99 3dreA1 PHE 308 H 0.29 0.39 -0.46 -0.55 8.34 8.00 3dreA1 PHE 308 HA -0.08 -0.00 0.27 -0.75 4.62 4.06 3dreA1 PHE 308 HB2 -0.03 0.29 0.10 -0.04 3.15 3.47 3dreA1 PHE 308 HB3 -0.07 -0.01 0.04 -0.04 3.06 2.98 3dreA1 PHE 308 HD2 -0.21 0.02 -0.05 -0.04 7.28 7.00 3dreA1 PHE 308 HE2 -0.81 -0.02 -0.12 -0.04 7.38 6.39 3dreA1 PHE 308 HZ -0.53 -0.03 -0.15 -0.04 7.32 6.57 3dreA1 SER 309 H 0.03 0.24 -0.14 -0.55 8.46 8.04 3dreA1 SER 309 HA -0.32 0.04 0.35 -0.75 4.49 3.81 3dreA1 SER 309 HB2 -0.02 0.02 0.03 -0.04 3.95 3.94 3dreA1 SER 309 HB3 -0.07 0.03 0.01 -0.04 3.93 3.85 3dreA1 GLU 310 H -0.01 0.11 -0.40 -0.55 8.60 7.75 3dreA1 GLU 310 HA -0.03 0.03 0.41 -0.75 4.29 3.94 3dreA1 GLU 310 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 3dreA1 GLU 310 HB3 0.02 0.14 0.13 -0.04 1.99 2.24 3dreA1 GLU 310 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.28 3dreA1 GLU 310 HG3 -0.00 0.04 -0.15 -0.04 2.34 2.18 3dreA1 VAL 311 H -0.03 0.62 -0.08 -0.55 8.24 8.21 3dreA1 VAL 311 HA -0.03 0.05 0.41 -0.75 4.13 3.81 3dreA1 VAL 311 HB 0.00 0.10 0.09 -0.04 2.12 2.27 3dreA1 VAL 311 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 3dreA1 VAL 311 HG23 -0.01 0.06 -0.07 -0.04 0.95 0.88 3dreA1 LEU 312 H -0.20 0.51 -0.13 -0.55 8.37 8.01 3dreA1 LEU 312 HA -0.13 -0.00 0.32 -0.75 4.35 3.78 3dreA1 LEU 312 HB2 -0.28 0.13 0.09 -0.04 1.64 1.54 3dreA1 LEU 312 HB3 -0.21 0.01 -0.27 -0.04 1.64 1.14 3dreA1 LEU 312 HG -0.62 0.13 -0.05 -0.04 1.64 1.06 3dreA1 LEU 312 HD13 -0.81 -0.03 -0.19 -0.04 0.93 -0.14 3dreA1 LEU 312 HD23 -0.18 -0.02 -0.17 -0.04 0.89 0.48 3dreA1 LYS 313 H -0.10 0.53 -0.11 -0.55 8.42 8.18 3dreA1 LYS 313 HA -0.06 0.09 0.43 -0.75 4.32 4.02 3dreA1 LYS 313 HB2 -0.05 0.06 0.15 -0.04 1.87 1.98 3dreA1 LYS 313 HB3 -0.04 0.06 0.12 -0.04 1.79 1.90 3dreA1 LYS 313 HG2 -0.03 -0.02 0.10 -0.04 1.46 1.47 3dreA1 LYS 313 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.43 3dreA1 LYS 313 HD2 -0.01 0.01 -0.12 -0.04 1.69 1.53 3dreA1 LYS 313 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.60 3dreA1 LYS 313 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 3dreA1 LYS 313 HE3 -0.01 0.00 0.01 -0.04 2.99 2.94 3dreA1 ARG 314 H -0.04 0.50 -0.23 -0.55 8.46 8.14 3dreA1 ARG 314 HA -0.02 -0.07 0.50 -0.75 4.34 4.00 3dreA1 ARG 314 HB2 -0.03 0.14 0.05 -0.04 1.90 2.02 3dreA1 ARG 314 HB3 -0.02 0.02 -0.29 -0.04 1.80 1.47 3dreA1 ARG 314 HG2 -0.01 -0.14 0.00 -0.04 1.67 1.48 3dreA1 ARG 314 HG3 -0.02 0.29 0.09 -0.04 1.67 1.99 3dreA1 ARG 314 HD2 -0.01 0.09 -0.07 -0.04 3.22 3.18 3dreA1 ARG 314 HD3 -0.01 -0.09 -0.05 -0.04 3.22 3.03 3dreA1 LEU 315 H -0.05 0.43 -0.27 -0.55 8.37 7.93 3dreA1 LEU 315 HA -0.03 0.08 0.65 -0.75 4.35 4.30 3dreA1 LEU 315 HB2 -0.06 0.05 0.10 -0.04 1.64 1.69 3dreA1 LEU 315 HB3 -0.05 -0.07 0.14 -0.04 1.64 1.62 3dreA1 LEU 315 HG -0.04 0.12 -0.02 -0.04 1.64 1.66 3dreA1 LEU 315 HD13 -0.03 -0.05 -0.04 -0.04 0.93 0.76 3dreA1 LEU 315 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 3dreA1 ARG 316 H -0.05 0.35 -0.54 -0.55 8.46 7.67 3dreA1 ARG 316 HA -0.07 0.08 0.37 -0.75 4.34 3.97 3dreA1 ARG 316 HB2 -0.12 0.16 0.19 -0.04 1.90 2.09 3dreA1 ARG 316 HB3 -0.15 -0.13 0.24 -0.04 1.80 1.72 3dreA1 ARG 316 HG2 -0.03 0.05 0.03 -0.04 1.67 1.69 3dreA1 ARG 316 HG3 -0.03 0.01 -0.25 -0.04 1.67 1.36 3dreA1 ARG 316 HD2 0.05 0.01 0.01 -0.04 3.22 3.25 3dreA1 ARG 316 HD3 -0.09 -0.01 0.01 -0.04 3.22 3.09 3dreA1 LEU 317 H -0.08 0.65 0.02 -0.55 8.37 8.41 3dreA1 LEU 317 HA -0.08 0.15 0.98 -0.75 4.35 4.64 3dreA1 LEU 317 HB2 -0.10 -0.07 -0.03 -0.04 1.64 1.40 3dreA1 LEU 317 HB3 -0.08 -0.02 0.04 -0.04 1.64 1.55 3dreA1 LEU 317 HG -0.07 0.14 -0.37 -0.04 1.64 1.30 3dreA1 LEU 317 HD13 -0.05 -0.04 -0.10 -0.04 0.93 0.70 3dreA1 LEU 317 HD23 -0.07 0.02 -0.25 -0.04 0.89 0.55 3dreA1 GLN 318 H -0.07 0.67 0.33 -0.55 8.47 8.85 3dreA1 GLN 318 HA -0.10 0.09 0.71 -0.75 4.36 4.30 3dreA1 GLN 318 HB2 -0.04 0.01 0.04 -0.04 2.15 2.12 3dreA1 GLN 318 HB3 -0.05 0.05 -0.15 -0.04 2.02 1.82 3dreA1 GLN 318 HG2 -0.05 0.10 -0.32 -0.04 2.40 2.08 3dreA1 GLN 318 HG3 -0.03 -0.06 -0.22 -0.04 2.39 2.04 3dreA1 GLN 318 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.85 3dreA1 GLN 318 HE22 -0.02 -0.02 -0.17 -0.04 7.69 7.44 3dreA1 LYS 319 H -0.10 0.16 0.17 -0.55 8.42 8.10 3dreA1 LYS 319 HA -0.02 0.41 1.14 -0.75 4.32 5.10 3dreA1 LYS 319 HB2 0.03 -0.03 -0.03 -0.04 1.87 1.80 3dreA1 LYS 319 HB3 -0.25 -0.03 -0.14 -0.04 1.79 1.34 3dreA1 LYS 319 HG2 -0.20 -0.03 0.01 -0.04 1.46 1.20 3dreA1 LYS 319 HG3 -0.02 0.01 -0.30 -0.04 1.46 1.11 3dreA1 LYS 319 HD2 -0.07 0.01 -0.14 -0.04 1.69 1.45 3dreA1 LYS 319 HD3 -0.84 -0.01 -0.14 -0.04 1.68 0.65 3dreA1 LYS 319 HE2 -0.09 0.04 -0.08 -0.04 2.99 2.82 3dreA1 LYS 319 HE3 -0.27 -0.04 -0.06 -0.04 2.99 2.58 3dreA1 ARG 320 H 0.09 0.35 0.29 -0.55 8.46 8.64 3dreA1 ARG 320 HA 0.05 0.09 0.70 -0.75 4.34 4.42 3dreA1 ARG 320 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 3dreA1 ARG 320 HB3 0.02 0.03 0.07 -0.04 1.80 1.88 3dreA1 ARG 320 HG2 0.01 0.04 -0.02 -0.04 1.67 1.65 3dreA1 ARG 320 HG3 0.01 -0.01 -0.53 -0.04 1.67 1.10 3dreA1 ARG 320 HD2 0.02 -0.01 -0.11 -0.04 3.22 3.07 3dreA1 ARG 320 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.13 3dreA1 GLY 321 H 0.06 0.13 0.13 -0.55 8.43 8.21 3dreA1 GLY 321 HA2 -0.01 0.11 0.68 -0.51 4.01 4.28 3dreA1 GLY 321 HA3 0.01 0.06 0.35 -0.51 4.01 3.92 3dreA1 THR 322 H -0.20 0.24 0.27 -0.55 8.28 8.04 3dreA1 THR 322 HA -0.05 0.24 0.91 -0.75 4.39 4.73 3dreA1 THR 322 HB -0.06 -0.13 0.06 -0.04 4.32 4.15 3dreA1 THR 322 HG23 -0.26 0.03 -0.22 -0.04 1.22 0.72 3dreA1 GLY 323 H 0.00 0.16 0.07 -0.55 8.43 8.12 3dreA1 GLY 323 HA2 -0.03 0.26 0.90 -0.51 4.01 4.63 3dreA1 GLY 323 HA3 -0.00 0.06 0.33 -0.51 4.01 3.89 3dreA1 GLY 324 H -0.01 -0.00 -0.09 -0.55 8.43 7.78 3dreA1 GLY 324 HA2 0.02 0.33 0.86 -0.51 4.01 4.72 3dreA1 GLY 324 HA3 0.03 0.00 0.34 -0.51 4.01 3.87 3dreA1 VAL 325 H 0.01 0.24 0.15 -0.55 8.24 8.09 3dreA1 VAL 325 HA -0.01 0.15 0.41 -0.75 4.13 3.93 3dreA1 VAL 325 HB -0.00 0.07 0.12 -0.04 2.12 2.26 3dreA1 VAL 325 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 3dreA1 VAL 325 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.90 3dreA1 ASP 326 H 0.00 0.06 -0.22 -0.55 8.40 7.69 3dreA1 ASP 326 HA -0.01 0.13 0.35 -0.75 4.63 4.35 3dreA1 ASP 326 HB2 0.01 -0.11 0.04 -0.04 2.71 2.61 3dreA1 ASP 326 HB3 -0.00 0.06 -0.08 -0.04 2.70 2.64 3dreA1 THR 327 H -0.04 0.11 -0.19 -0.55 8.28 7.61 3dreA1 THR 327 HA -0.08 -0.07 0.44 -0.75 4.39 3.92 3dreA1 THR 327 HB -0.14 -0.02 0.11 -0.04 4.32 4.22 3dreA1 THR 327 HG23 -0.07 0.12 -0.16 -0.04 1.22 1.07 3dreA1 ALA 328 H -0.03 0.19 -0.49 -0.55 8.40 7.53 3dreA1 ALA 328 HA -0.03 0.06 0.37 -0.75 4.34 3.99 3dreA1 ALA 328 HB3 -0.02 0.03 0.06 -0.04 1.41 1.45 3dreA1 ALA 329 H -0.02 0.35 -0.29 -0.55 8.40 7.89 3dreA1 ALA 329 HA -0.01 0.12 0.60 -0.75 4.34 4.28 3dreA1 ALA 329 HB3 -0.02 -0.02 0.11 -0.04 1.41 1.45 3dreA1 VAL 330 H -0.02 0.40 0.15 -0.55 8.24 8.22 3dreA1 VAL 330 HA -0.01 0.05 0.32 -0.75 4.13 3.73 3dreA1 VAL 330 HB -0.03 -0.16 -0.04 -0.04 2.12 1.85 3dreA1 VAL 330 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.76 3dreA1 VAL 330 HG23 -0.02 0.02 0.05 -0.04 0.95 0.96 3dreA1 GLY 331 H -0.04 0.26 -0.45 -0.55 8.43 7.65 3dreA1 GLY 331 HA2 -0.04 0.12 0.26 -0.51 4.01 3.84 3dreA1 GLY 331 HA3 -0.02 0.11 0.55 -0.51 4.01 4.14 3dreA1 GLY 332 H -0.09 -0.09 -0.10 -0.55 8.43 7.60 3dreA1 GLY 332 HA2 -0.31 0.06 0.23 -0.51 4.01 3.48 3dreA1 GLY 332 HA3 0.00 0.20 0.53 -0.51 4.01 4.23 3dreA1 VAL 333 H -0.35 0.14 0.15 -0.55 8.24 7.64 3dreA1 VAL 333 HA -0.04 0.25 0.85 -0.75 4.13 4.44 3dreA1 VAL 333 HB -0.14 -0.14 0.04 -0.04 2.12 1.84 3dreA1 VAL 333 HG13 -0.03 0.01 -0.28 -0.04 0.97 0.63 3dreA1 VAL 333 HG23 -0.03 -0.02 -0.26 -0.04 0.95 0.60 3dreA1 PHE 334 H 0.15 0.68 0.30 -0.55 8.34 8.92 3dreA1 PHE 334 HA -0.04 0.21 1.06 -0.75 4.62 5.09 3dreA1 PHE 334 HB2 0.12 0.01 0.00 -0.04 3.15 3.24 3dreA1 PHE 334 HB3 0.09 0.01 -0.04 -0.04 3.06 3.08 3dreA1 PHE 334 HD2 0.06 0.01 -0.19 -0.04 7.28 7.13 3dreA1 PHE 334 HE2 0.01 0.08 -0.09 -0.04 7.38 7.34 3dreA1 PHE 334 HZ 0.02 0.13 -0.05 -0.04 7.32 7.38 3dreA1 ASP 335 H 0.07 0.65 0.28 -0.55 8.40 8.86 3dreA1 ASP 335 HA -0.11 0.26 0.86 -0.75 4.63 4.88 3dreA1 ASP 335 HB2 -0.27 -0.05 -0.03 -0.04 2.71 2.32 3dreA1 ASP 335 HB3 -0.04 -0.02 0.22 -0.04 2.70 2.82 3dreA1 VAL 336 H 0.05 0.58 0.30 -0.55 8.24 8.63 3dreA1 VAL 336 HA 0.00 0.36 1.08 -0.75 4.13 4.81 3dreA1 VAL 336 HB 0.04 -0.06 0.14 -0.04 2.12 2.20 3dreA1 VAL 336 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 3dreA1 VAL 336 HG23 0.08 -0.02 -0.18 -0.04 0.95 0.79 3dreA1 SER 337 H -0.03 0.62 0.38 -0.55 8.46 8.88 3dreA1 SER 337 HA -0.03 0.28 1.03 -0.75 4.49 5.01 3dreA1 SER 337 HB2 -0.04 -0.06 -0.01 -0.04 3.95 3.80 3dreA1 SER 337 HB3 -0.01 -0.10 -0.32 -0.04 3.93 3.46 3dreA1 ASN 338 H -0.07 0.16 0.29 -0.55 8.53 8.37 3dreA1 ASN 338 HA -0.09 0.19 0.73 -0.75 4.76 4.83 3dreA1 ASN 338 HB2 -0.14 -0.02 0.16 -0.04 2.88 2.84 3dreA1 ASN 338 HB3 -0.11 0.02 0.20 -0.04 2.79 2.86 3dreA1 ASN 338 HD21 -0.06 0.34 0.13 -0.04 7.03 7.40 3dreA1 ASN 338 HD22 -0.10 0.14 -0.01 -0.04 7.74 7.74 3dreA1 ALA 339 H -0.11 0.50 0.24 -0.55 8.40 8.49 3dreA1 ALA 339 HA -0.05 0.11 0.57 -0.75 4.34 4.22 3dreA1 ALA 339 HB3 -0.06 -0.00 -0.12 -0.04 1.41 1.19 3dreA1 ASP 340 H -0.18 0.04 0.05 -0.55 8.40 7.76 3dreA1 ASP 340 HA -0.01 0.12 0.54 -0.75 4.63 4.51 3dreA1 ASP 340 HB2 -0.55 -0.03 0.02 -0.04 2.71 2.10 3dreA1 ASP 340 HB3 -0.22 -0.03 -0.02 -0.04 2.70 2.38 3dreA1 ARG 341 H 0.08 -0.01 0.21 -0.55 8.46 8.19 3dreA1 ARG 341 HA 0.02 0.14 0.83 -0.75 4.34 4.57 3dreA1 ARG 341 HB2 0.07 0.03 0.09 -0.04 1.90 2.04 3dreA1 ARG 341 HB3 -0.02 -0.09 0.07 -0.04 1.80 1.72 3dreA1 ARG 341 HG2 0.03 0.10 -0.63 -0.04 1.67 1.13 3dreA1 ARG 341 HG3 0.07 0.12 -0.03 -0.04 1.67 1.79 3dreA1 ARG 341 HD2 0.01 -0.23 -0.11 -0.04 3.22 2.85 3dreA1 ARG 341 HD3 0.00 0.22 0.06 -0.04 3.22 3.46 3dreA1 LEU 342 H -0.04 0.12 0.22 -0.55 8.37 8.12 3dreA1 LEU 342 HA -0.27 0.05 0.94 -0.75 4.35 4.32 3dreA1 LEU 342 HB2 -0.76 0.08 -0.27 -0.04 1.64 0.65 3dreA1 LEU 342 HB3 -0.86 0.04 0.09 -0.04 1.64 0.87 3dreA1 LEU 342 HG -1.65 0.04 -0.26 -0.04 1.64 -0.26 3dreA1 LEU 342 HD13 -0.78 0.00 -0.09 -0.04 0.93 0.02 3dreA1 LEU 342 HD23 -0.83 0.01 -0.11 -0.04 0.89 -0.07 3dreA1 GLY 343 H 0.39 0.12 0.12 -0.55 8.43 8.51 3dreA1 GLY 343 HA2 0.15 0.05 0.35 -0.51 4.01 4.06 3dreA1 GLY 343 HA3 0.04 0.26 0.80 -0.51 4.01 4.60 3dreA1 PHE 344 H 0.33 0.19 -0.23 -0.55 8.34 8.08 3dreA1 PHE 344 HA 0.02 0.15 0.77 -0.75 4.62 4.80 3dreA1 PHE 344 HB2 0.04 -0.01 -0.18 -0.04 3.15 2.95 3dreA1 PHE 344 HB3 0.02 -0.04 -0.07 -0.04 3.06 2.93 3dreA1 PHE 344 HD2 0.02 -0.05 -0.24 -0.04 7.28 6.97 3dreA1 PHE 344 HE2 0.03 0.05 -0.03 -0.04 7.38 7.39 3dreA1 PHE 344 HZ 0.03 0.04 -0.02 -0.04 7.32 7.33 3dreA1 SER 345 H 0.10 0.09 0.12 -0.55 8.46 8.22 3dreA1 SER 345 HA 0.06 0.33 0.69 -0.75 4.49 4.81 3dreA1 SER 345 HB2 0.08 -0.16 0.13 -0.04 3.95 3.96 3dreA1 SER 345 HB3 0.01 0.15 0.03 -0.04 3.93 4.08 3dreA1 GLU 346 H 0.19 0.04 0.25 -0.55 8.60 8.54 3dreA1 GLU 346 HA 0.11 0.15 0.43 -0.75 4.29 4.22 3dreA1 GLU 346 HB2 0.36 0.15 0.17 -0.04 2.09 2.73 3dreA1 GLU 346 HB3 0.40 0.03 0.02 -0.04 1.99 2.40 3dreA1 GLU 346 HG2 0.41 0.07 0.03 -0.04 2.34 2.81 3dreA1 GLU 346 HG3 0.25 0.06 0.08 -0.04 2.34 2.69 3dreA1 VAL 347 H 0.16 0.18 -0.02 -0.55 8.24 8.00 3dreA1 VAL 347 HA -0.14 0.08 0.34 -0.75 4.13 3.66 3dreA1 VAL 347 HB 0.10 -0.08 0.04 -0.04 2.12 2.14 3dreA1 VAL 347 HG13 0.05 0.02 -0.34 -0.04 0.97 0.66 3dreA1 VAL 347 HG23 0.28 0.05 -0.11 -0.04 0.95 1.13 3dreA1 GLU 348 H 0.06 0.00 -0.33 -0.55 8.60 7.79 3dreA1 GLU 348 HA 0.03 0.07 0.36 -0.75 4.29 4.00 3dreA1 GLU 348 HB2 0.16 0.06 0.10 -0.04 2.09 2.37 3dreA1 GLU 348 HB3 0.19 0.09 0.01 -0.04 1.99 2.24 3dreA1 GLU 348 HG2 0.07 0.07 0.03 -0.04 2.34 2.47 3dreA1 GLU 348 HG3 0.07 -0.12 0.04 -0.04 2.34 2.29 3dreA1 LEU 349 H 0.01 0.53 -0.19 -0.55 8.37 8.18 3dreA1 LEU 349 HA -0.12 0.07 0.47 -0.75 4.35 4.02 3dreA1 LEU 349 HB2 -0.05 0.02 0.13 -0.04 1.64 1.69 3dreA1 LEU 349 HB3 -0.09 0.02 0.01 -0.04 1.64 1.54 3dreA1 LEU 349 HG 0.08 0.10 -0.19 -0.04 1.64 1.59 3dreA1 LEU 349 HD13 0.04 0.03 -0.11 -0.04 0.93 0.85 3dreA1 LEU 349 HD23 -0.22 -0.01 -0.14 -0.04 0.89 0.47 3dreA1 VAL 350 H -0.21 0.61 -0.06 -0.55 8.24 8.03 3dreA1 VAL 350 HA -0.20 0.03 0.44 -0.75 4.13 3.64 3dreA1 VAL 350 HB -0.57 0.09 0.12 -0.04 2.12 1.72 3dreA1 VAL 350 HG13 -0.34 -0.02 -0.12 -0.04 0.97 0.45 3dreA1 VAL 350 HG23 -0.71 0.03 0.04 -0.04 0.95 0.27 3dreA1 GLN 351 H -0.12 0.53 -0.25 -0.55 8.47 8.09 3dreA1 GLN 351 HA -0.07 -0.03 0.43 -0.75 4.36 3.93 3dreA1 GLN 351 HB2 -0.04 0.08 0.12 -0.04 2.15 2.28 3dreA1 GLN 351 HB3 -0.02 0.14 0.13 -0.04 2.02 2.23 3dreA1 GLN 351 HG2 0.00 0.01 0.02 -0.04 2.40 2.40 3dreA1 GLN 351 HG3 -0.01 -0.03 -0.03 -0.04 2.39 2.28 3dreA1 GLN 351 HE21 -0.01 0.44 0.13 -0.04 6.97 7.50 3dreA1 GLN 351 HE22 -0.01 -0.09 0.10 -0.04 7.69 7.65 3dreA1 MET 352 H -0.07 0.50 -0.20 -0.55 8.47 8.15 3dreA1 MET 352 HA -0.04 -0.01 0.47 -0.75 4.52 4.19 3dreA1 MET 352 HB2 -0.11 0.14 0.23 -0.04 2.15 2.37 3dreA1 MET 352 HB3 -0.09 0.11 0.07 -0.04 2.03 2.08 3dreA1 MET 352 HG2 -0.03 -0.08 0.07 -0.04 2.63 2.55 3dreA1 MET 352 HG3 -0.04 0.09 0.09 -0.04 2.56 2.67 3dreA1 MET 352 HE3 -0.42 -0.03 -0.00 -0.04 2.10 1.61 3dreA1 VAL 353 H -0.09 0.35 -0.23 -0.55 8.24 7.73 3dreA1 VAL 353 HA -0.05 0.07 0.45 -0.75 4.13 3.84 3dreA1 VAL 353 HB -0.08 0.08 0.18 -0.04 2.12 2.25 3dreA1 VAL 353 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 3dreA1 VAL 353 HG23 -0.08 0.08 0.10 -0.04 0.95 1.01 3dreA1 VAL 354 H -0.06 0.60 -0.04 -0.55 8.24 8.19 3dreA1 VAL 354 HA -0.02 -0.07 0.37 -0.75 4.13 3.66 3dreA1 VAL 354 HB -0.04 0.19 0.23 -0.04 2.12 2.46 3dreA1 VAL 354 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.82 3dreA1 VAL 354 HG23 -0.04 0.05 0.03 -0.04 0.95 0.95 3dreA1 ASP 355 H -0.03 0.79 -0.02 -0.55 8.40 8.60 3dreA1 ASP 355 HA -0.02 -0.05 0.43 -0.75 4.63 4.25 3dreA1 ASP 355 HB2 -0.02 0.09 0.16 -0.04 2.71 2.89 3dreA1 ASP 355 HB3 -0.01 -0.03 0.03 -0.04 2.70 2.64 3dreA1 GLY 356 H -0.03 0.73 -0.08 -0.55 8.43 8.50 3dreA1 GLY 356 HA2 -0.03 -0.01 0.43 -0.51 4.01 3.89 3dreA1 GLY 356 HA3 -0.03 0.15 0.35 -0.51 4.01 3.97 3dreA1 VAL 357 H -0.02 0.80 -0.15 -0.55 8.24 8.33 3dreA1 VAL 357 HA -0.00 -0.02 0.38 -0.75 4.13 3.73 3dreA1 VAL 357 HB -0.00 0.16 0.16 -0.04 2.12 2.40 3dreA1 VAL 357 HG13 0.02 -0.05 -0.15 -0.04 0.97 0.75 3dreA1 VAL 357 HG23 0.01 0.03 -0.00 -0.04 0.95 0.94 3dreA1 LYS 358 H -0.02 0.53 -0.11 -0.55 8.42 8.27 3dreA1 LYS 358 HA -0.03 -0.07 0.45 -0.75 4.32 3.92 3dreA1 LYS 358 HB2 -0.02 0.21 0.18 -0.04 1.87 2.20 3dreA1 LYS 358 HB3 -0.02 -0.06 0.07 -0.04 1.79 1.74 3dreA1 LYS 358 HG2 -0.00 -0.13 0.09 -0.04 1.46 1.38 3dreA1 LYS 358 HG3 -0.01 0.32 0.18 -0.04 1.46 1.92 3dreA1 LYS 358 HD2 -0.01 0.07 0.03 -0.04 1.69 1.74 3dreA1 LYS 358 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.63 3dreA1 LYS 358 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.94 3dreA1 LYS 358 HE3 0.00 -0.01 0.01 -0.04 2.99 2.94 3dreA1 LEU 359 H -0.03 0.46 -0.21 -0.55 8.37 8.05 3dreA1 LEU 359 HA -0.04 0.01 0.51 -0.75 4.35 4.07 3dreA1 LEU 359 HB2 -0.02 0.01 0.11 -0.04 1.64 1.69 3dreA1 LEU 359 HB3 -0.03 0.17 0.14 -0.04 1.64 1.88 3dreA1 LEU 359 HG -0.03 -0.06 -0.19 -0.04 1.64 1.31 3dreA1 LEU 359 HD13 -0.03 -0.00 0.08 -0.04 0.93 0.93 3dreA1 LEU 359 HD23 -0.02 0.04 0.02 -0.04 0.89 0.88 3dreA1 LEU 360 H -0.03 0.55 -0.09 -0.55 8.37 8.25 3dreA1 LEU 360 HA -0.03 0.01 0.40 -0.75 4.35 3.99 3dreA1 LEU 360 HB2 -0.01 0.12 0.15 -0.04 1.64 1.85 3dreA1 LEU 360 HB3 0.02 -0.09 -0.01 -0.04 1.64 1.52 3dreA1 LEU 360 HG -0.00 0.36 -0.02 -0.04 1.64 1.93 3dreA1 LEU 360 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.80 3dreA1 LEU 360 HD23 0.06 -0.02 -0.10 -0.04 0.89 0.78 3dreA1 ILE 361 H -0.09 0.60 -0.14 -0.55 8.25 8.08 3dreA1 ILE 361 HA -0.35 0.01 0.45 -0.75 4.18 3.53 3dreA1 ILE 361 HB -0.13 0.17 0.20 -0.04 1.89 2.09 3dreA1 ILE 361 HG12 -0.27 -0.03 0.04 -0.04 1.49 1.19 3dreA1 ILE 361 HG13 -0.09 0.10 0.05 -0.04 1.21 1.23 3dreA1 ILE 361 HG23 -0.44 -0.02 -0.07 -0.04 0.93 0.36 3dreA1 ILE 361 HD13 0.02 -0.03 -0.01 -0.04 0.88 0.82 3dreA1 GLU 362 H -0.10 0.54 -0.08 -0.55 8.60 8.42 3dreA1 GLU 362 HA -0.09 -0.01 0.46 -0.75 4.29 3.89 3dreA1 GLU 362 HB2 -0.05 -0.01 0.14 -0.04 2.09 2.12 3dreA1 GLU 362 HB3 -0.05 0.13 0.20 -0.04 1.99 2.23 3dreA1 GLU 362 HG2 -0.04 0.03 -0.24 -0.04 2.34 2.04 3dreA1 GLU 362 HG3 -0.04 -0.07 0.04 -0.04 2.34 2.22 3dreA1 MET 363 H -0.09 0.57 -0.26 -0.55 8.47 8.15 3dreA1 MET 363 HA -0.07 0.03 0.46 -0.75 4.52 4.18 3dreA1 MET 363 HB2 -0.08 0.15 0.14 -0.04 2.15 2.32 3dreA1 MET 363 HB3 -0.11 -0.12 0.02 -0.04 2.03 1.78 3dreA1 MET 363 HG2 -0.07 -0.07 -0.01 -0.04 2.63 2.44 3dreA1 MET 363 HG3 -0.06 0.33 0.07 -0.04 2.56 2.86 3dreA1 MET 363 HE3 -0.05 0.03 -0.18 -0.04 2.10 1.86 3dreA1 GLU 364 H -0.14 0.49 -0.15 -0.55 8.60 8.25 3dreA1 GLU 364 HA -0.08 -0.09 0.50 -0.75 4.29 3.87 3dreA1 GLU 364 HB2 -0.14 0.05 0.17 -0.04 2.09 2.13 3dreA1 GLU 364 HB3 -0.32 0.15 0.26 -0.04 1.99 2.03 3dreA1 GLU 364 HG2 0.05 0.16 0.09 -0.04 2.34 2.59 3dreA1 GLU 364 HG3 0.04 0.01 -0.14 -0.04 2.34 2.21 3dreA1 GLN 365 H -0.16 0.68 0.01 -0.55 8.47 8.45 3dreA1 GLN 365 HA 0.01 0.01 0.43 -0.75 4.36 4.06 3dreA1 GLN 365 HB2 -0.06 0.10 0.12 -0.04 2.15 2.27 3dreA1 GLN 365 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.99 3dreA1 GLN 365 HG2 0.07 -0.04 0.04 -0.04 2.40 2.43 3dreA1 GLN 365 HG3 -0.27 0.17 0.11 -0.04 2.39 2.35 3dreA1 GLN 365 HE21 0.09 -0.03 -0.00 -0.04 6.97 6.99 3dreA1 GLN 365 HE22 0.21 -0.00 -0.00 -0.04 7.69 7.86 3dreA1 ARG 366 H -0.05 0.40 -0.39 -0.55 8.46 7.87 3dreA1 ARG 366 HA -0.01 0.00 0.39 -0.75 4.34 3.96 3dreA1 ARG 366 HB2 -0.03 0.06 0.11 -0.04 1.90 1.99 3dreA1 ARG 366 HB3 -0.04 0.12 0.14 -0.04 1.80 1.98 3dreA1 ARG 366 HG2 -0.03 -0.08 -0.14 -0.04 1.67 1.38 3dreA1 ARG 366 HG3 -0.01 0.16 -0.46 -0.04 1.67 1.31 3dreA1 ARG 366 HD2 -0.01 -0.01 -0.10 -0.04 3.22 3.06 3dreA1 ARG 366 HD3 -0.01 -0.05 0.03 -0.04 3.22 3.15 3dreA1 LEU 367 H -0.03 0.45 -0.20 -0.55 8.37 8.05 3dreA1 LEU 367 HA 0.01 0.15 0.43 -0.75 4.35 4.18 3dreA1 LEU 367 HB2 -0.02 0.06 0.18 -0.04 1.64 1.83 3dreA1 LEU 367 HB3 0.02 -0.07 -0.01 -0.04 1.64 1.54 3dreA1 LEU 367 HG -0.05 0.21 0.06 -0.04 1.64 1.82 3dreA1 LEU 367 HD13 -0.04 -0.05 -0.17 -0.04 0.93 0.62 3dreA1 LEU 367 HD23 0.07 0.04 -0.04 -0.04 0.89 0.92 3dreA1 GLU 368 H 0.01 0.50 -0.14 -0.55 8.60 8.42 3dreA1 GLU 368 HA 0.02 -0.01 0.41 -0.75 4.29 3.96 3dreA1 GLU 368 HB2 0.03 0.16 0.15 -0.04 2.09 2.39 3dreA1 GLU 368 HB3 0.04 -0.05 0.06 -0.04 1.99 2.00 3dreA1 GLU 368 HG2 0.06 -0.08 0.04 -0.04 2.34 2.32 3dreA1 GLU 368 HG3 0.04 0.44 0.03 -0.04 2.34 2.81 3dreA1 GLN 369 H 0.01 0.39 -0.42 -0.55 8.47 7.91 3dreA1 GLN 369 HA 0.01 0.07 0.58 -0.75 4.36 4.27 3dreA1 GLN 369 HB2 0.01 0.12 0.12 -0.04 2.15 2.36 3dreA1 GLN 369 HB3 0.01 -0.07 0.18 -0.04 2.02 2.10 3dreA1 GLN 369 HG2 0.01 -0.05 0.01 -0.04 2.40 2.34 3dreA1 GLN 369 HG3 0.01 0.05 0.01 -0.04 2.39 2.42 3dreA1 GLN 369 HE21 0.01 -0.08 -0.06 -0.04 6.97 6.80 3dreA1 GLN 369 HE22 0.01 0.09 -0.04 -0.04 7.69 7.71 3dreA1 GLY 370 H 0.01 0.54 -0.73 -0.55 8.43 7.70 3dreA1 GLY 370 HA2 0.01 0.04 0.30 -0.51 4.01 3.85 3dreA1 GLY 370 HA3 0.01 -0.04 0.35 -0.51 4.01 3.82 3dreA1 GLN 371 H 0.01 0.43 -0.19 -0.55 8.47 8.18 3dreA1 GLN 371 HA 0.01 0.13 0.97 -0.75 4.36 4.71 3dreA1 GLN 371 HB2 0.00 0.08 -0.01 -0.04 2.15 2.18 3dreA1 GLN 371 HB3 0.00 -0.06 0.04 -0.04 2.02 1.96 3dreA1 GLN 371 HG2 0.01 -0.02 -0.07 -0.04 2.40 2.27 3dreA1 GLN 371 HG3 0.01 0.22 -0.19 -0.04 2.39 2.39 3dreA1 GLN 371 HE21 0.00 -0.07 0.00 -0.04 6.97 6.87 3dreA1 GLN 371 HE22 0.00 0.07 0.01 -0.04 7.69 7.74 3dreA1 ALA 372 H 0.02 0.10 0.14 -0.55 8.40 8.10 3dreA1 ALA 372 HA 0.05 0.09 0.43 -0.75 4.34 4.16 3dreA1 ALA 372 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 3dreA1 ILE 373 H 0.02 0.14 0.13 -0.55 8.25 7.98 3dreA1 ILE 373 HA -0.03 0.28 0.80 -0.75 4.18 4.47 3dreA1 ILE 373 HB -0.09 0.01 0.13 -0.04 1.89 1.89 3dreA1 ILE 373 HG12 -0.19 -0.03 0.05 -0.04 1.49 1.28 3dreA1 ILE 373 HG13 -0.13 -0.00 -0.22 -0.04 1.21 0.81 3dreA1 ILE 373 HG23 -0.08 0.04 -0.04 -0.04 0.93 0.81 3dreA1 ILE 373 HD13 -0.46 0.00 -0.06 -0.04 0.88 0.33 3dreA1 ASP 374 H 0.01 0.07 -0.20 -0.55 8.40 7.74 3dreA1 ASP 374 HA 0.01 0.08 0.37 -0.75 4.63 4.34 3dreA1 ASP 374 HB2 0.01 -0.00 0.05 -0.04 2.71 2.73 3dreA1 ASP 374 HB3 0.01 0.08 0.01 -0.04 2.70 2.76 3dreA1 ASP 375 H -0.00 0.11 -0.22 -0.55 8.40 7.74 3dreA1 ASP 375 HA -0.00 0.16 0.47 -0.75 4.63 4.50 3dreA1 ASP 375 HB2 -0.00 0.04 0.12 -0.04 2.71 2.83 3dreA1 ASP 375 HB3 -0.00 -0.04 0.04 -0.04 2.70 2.66 3dreA1 LEU 376 H -0.02 0.41 -0.68 -0.55 8.37 7.54 3dreA1 LEU 376 HA -0.02 0.16 0.78 -0.75 4.35 4.52 3dreA1 LEU 376 HB2 -0.04 0.12 0.05 -0.04 1.64 1.73 3dreA1 LEU 376 HB3 -0.04 -0.03 0.03 -0.04 1.64 1.57 3dreA1 LEU 376 HG -0.02 -0.08 -0.18 -0.04 1.64 1.31 3dreA1 LEU 376 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.71 3dreA1 LEU 376 HD23 -0.02 0.02 -0.05 -0.04 0.89 0.79 3dreA1 MET 377 H -0.02 0.25 -0.04 -0.55 8.47 8.11 3dreA1 MET 377 HA -0.03 0.00 0.40 -0.75 4.52 4.14 3dreA1 MET 377 HB2 -0.01 0.10 0.24 -0.04 2.15 2.44 3dreA1 MET 377 HB3 -0.01 -0.01 0.05 -0.04 2.03 2.02 3dreA1 MET 377 HG2 0.00 -0.08 0.01 -0.04 2.63 2.52 3dreA1 MET 377 HG3 -0.01 0.12 -0.01 -0.04 2.56 2.62 3dreA1 MET 377 HE3 0.00 -0.04 -0.07 -0.04 2.10 1.95 3dreA1 PRO 378 HA -0.01 0.07 0.56 -0.51 4.44 4.55 3dreA1 PRO 378 HB2 -0.01 0.12 0.00 -0.04 2.28 2.35 3dreA1 PRO 378 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 3dreA1 PRO 378 HG2 -0.02 0.01 -0.11 -0.04 2.03 1.87 3dreA1 PRO 378 HG3 -0.02 0.01 0.01 -0.04 2.03 1.99 3dreA1 PRO 378 HD2 -0.02 -0.03 0.19 -0.04 3.68 3.78 3dreA1 PRO 378 HD3 -0.03 0.20 0.22 -0.04 3.65 4.01 3dreA1 ALA 379 H -0.00 0.09 0.12 -0.55 8.40 8.06 3dreA1 ALA 379 HA -0.00 0.07 0.61 -0.75 4.34 4.27 3dreA1 ALA 379 HB3 0.00 0.00 0.07 -0.04 1.41 1.44 3dreA1 GLN 380 H 0.00 0.05 0.14 -0.55 8.47 8.12 3dreA1 GLN 380 HA -0.00 0.06 0.50 -0.75 4.36 4.16 3dreA1 GLN 380 HB2 0.00 -0.01 0.15 -0.04 2.15 2.25 3dreA1 GLN 380 HB3 0.01 -0.04 0.14 -0.04 2.02 2.09 3dreA1 GLN 380 HG2 0.01 -0.02 -0.00 -0.04 2.40 2.35 3dreA1 GLN 380 HG3 0.02 -0.04 -0.20 -0.04 2.39 2.13 3dreA1 GLN 380 HE21 -0.01 0.29 0.19 -0.04 6.97 7.40 3dreA1 GLN 380 HE22 0.01 -0.20 0.06 -0.04 7.69 7.52 3dreA1 LYS 381 H 0.00 0.52 0.28 -0.55 8.42 8.67 3dreA1 LYS 381 HA 0.02 0.14 0.63 -0.75 4.32 4.36 3dreA1 LYS 381 HB2 -0.00 0.09 0.11 -0.04 1.87 2.03 3dreA1 LYS 381 HB3 0.03 -0.09 0.08 -0.04 1.79 1.77 3dreA1 LYS 381 HG2 0.01 -0.08 -0.02 -0.04 1.46 1.32 3dreA1 LYS 381 HG3 -0.00 0.23 0.03 -0.04 1.46 1.67 3dreA1 LYS 381 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 3dreA1 LYS 381 HD3 -0.02 0.05 0.10 -0.04 1.68 1.77 3dreA1 LYS 381 HE2 0.00 -0.01 0.03 -0.04 2.99 2.98 3dreA1 LYS 381 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92