============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 28 1.000 50.638 12.655 30.694 -99.200 -91.000 TYR 36 0.840 43.932 9.928 24.345 -99.200 -91.000 TYR 41 0.840 38.390 15.255 20.475 -99.200 -91.000 TYR 43 0.840 38.304 23.389 19.017 -99.200 -91.000 PHE 53 1.000 33.359 23.143 14.380 -99.200 -91.000 HIS 59 0.900 42.253 20.659 18.130 -99.200 -91.000 TYR 60 0.840 41.830 13.091 16.521 -99.200 -91.000 TYR 62 0.840 30.300 15.155 18.625 -99.200 -91.000 TYR 65 0.840 32.842 14.837 12.639 -99.200 -91.000 PHE 73 1.000 39.725 -1.624 14.430 -99.200 -91.000 PHE 87 1.000 35.009 7.133 8.879 -99.200 -91.000 PHE 97 1.000 22.266 1.139 4.956 -99.200 -91.000 PHE 117 1.000 25.709 -12.872 9.048 -99.200 -91.000 PHE 121 1.000 18.245 -12.918 -0.034 -99.200 -91.000 TRP 131 1.040 15.221 4.211 2.040 -99.200 -91.000 TRP6 131 1.020 16.512 3.348 3.846 -99.200 -91.000 PHE 137 1.000 19.829 -11.076 -4.307 -99.200 -91.000 TRP 146 1.040 29.477 -14.040 -10.774 -99.200 -91.000 TRP6 146 1.020 28.889 -12.286 -9.288 -99.200 -91.000 PHE 158 1.000 28.047 -7.776 0.048 -99.200 -91.000 PHE 159 1.000 32.799 -11.530 -4.900 -99.200 -91.000 HIS 180 0.900 37.600 -3.401 -11.722 -99.200 -91.000 PHE 192 1.000 34.558 -19.627 5.677 -99.200 -91.000 PHE 201 1.000 41.893 -3.197 -0.740 -99.200 -91.000 TYR 210 0.840 38.664 -7.609 6.768 -99.200 -91.000 HIS 214 0.900 38.172 -15.877 12.530 -99.200 -91.000 TYR 232 0.840 33.947 3.678 -1.057 -99.200 -91.000 HIS 243 0.900 26.568 15.101 7.861 -99.200 -91.000 PHE 251 1.000 35.656 -1.341 26.989 -99.200 -91.000 TRP 254 1.040 42.533 -0.551 25.484 -99.200 -91.000 TRP6 254 1.020 41.625 -2.145 26.990 -99.200 -91.000 HIS 269 0.900 49.366 -21.823 17.559 -99.200 -91.000 PHE 280 1.000 37.902 -38.135 14.313 -99.200 -91.000 HIS 284 0.900 32.962 -41.247 13.135 -99.200 -91.000 TRP 289 1.040 27.684 -34.239 2.163 -99.200 -91.000 TRP6 289 1.020 27.782 -32.020 2.980 -99.200 -91.000 TYR 292 0.840 39.392 -26.736 6.299 -99.200 -91.000 TYR 294 0.840 44.684 -24.487 1.483 -99.200 -91.000 HIS 298 0.900 35.360 -26.764 -1.791 -99.200 -91.000 TYR 301 0.840 42.932 -29.183 -3.076 -99.200 -91.000 PHE 317 1.000 29.808 -33.152 11.103 -99.200 -91.000 PHE 331 1.000 17.068 -30.480 16.885 -99.200 -91.000 HIS 355 0.900 19.895 -28.829 12.469 -99.200 -91.000 HIS 361 0.900 21.800 -20.486 5.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ndnD1 SER 6 HA -0.03 -0.18 0.24 -0.75 4.49 3.76 3ndnD1 SER 6 HB2 -0.03 0.04 0.06 -0.04 3.95 3.98 3ndnD1 SER 6 HB3 -0.02 0.05 0.07 -0.04 3.93 4.00 3ndnD1 VAL 7 H -0.06 0.07 0.03 -0.55 8.24 7.73 3ndnD1 VAL 7 HA -0.02 0.27 0.80 -0.75 4.13 4.42 3ndnD1 VAL 7 HB -0.02 0.01 0.10 -0.04 2.12 2.16 3ndnD1 VAL 7 HG13 -0.04 -0.00 -0.06 -0.04 0.97 0.82 3ndnD1 VAL 7 HG23 -0.11 -0.03 -0.13 -0.04 0.95 0.64 3ndnD1 ARG 8 H -0.06 0.02 -0.14 -0.55 8.46 7.73 3ndnD1 ARG 8 HA 0.01 0.21 0.60 -0.75 4.34 4.40 3ndnD1 ARG 8 HB2 -0.09 0.00 0.01 -0.04 1.90 1.77 3ndnD1 ARG 8 HB3 -0.07 0.03 0.07 -0.04 1.80 1.79 3ndnD1 ARG 8 HG2 -0.24 -0.02 -0.18 -0.04 1.67 1.19 3ndnD1 ARG 8 HG3 -0.27 -0.03 -0.05 -0.04 1.67 1.28 3ndnD1 ARG 8 HD2 -0.22 0.01 -0.01 -0.04 3.22 2.97 3ndnD1 ARG 8 HD3 -0.29 -0.06 -0.03 -0.04 3.22 2.79 3ndnD1 THR 9 H -0.02 0.05 -0.26 -0.55 8.28 7.49 3ndnD1 THR 9 HA -0.02 0.12 0.48 -0.75 4.39 4.22 3ndnD1 THR 9 HB -0.01 0.08 -0.01 -0.04 4.32 4.33 3ndnD1 THR 9 HG23 -0.02 -0.03 -0.03 -0.04 1.22 1.10 3ndnD1 PRO 10 HA 0.00 0.17 0.38 -0.51 4.44 4.49 3ndnD1 PRO 10 HB2 -0.00 -0.06 -0.12 -0.04 2.28 2.05 3ndnD1 PRO 10 HB3 0.00 0.13 -0.07 -0.04 2.02 2.04 3ndnD1 PRO 10 HG2 -0.01 -0.03 -0.03 -0.04 2.03 1.91 3ndnD1 PRO 10 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 3ndnD1 PRO 10 HD2 -0.02 -0.00 0.19 -0.04 3.68 3.81 3ndnD1 PRO 10 HD3 -0.02 0.31 0.30 -0.04 3.65 4.20 3ndnD1 LYS 11 H 0.01 0.48 0.17 -0.55 8.42 8.52 3ndnD1 LYS 11 HA 0.00 0.01 0.50 -0.75 4.32 4.08 3ndnD1 LYS 11 HB2 0.01 -0.03 0.10 -0.04 1.87 1.92 3ndnD1 LYS 11 HB3 0.01 -0.03 0.17 -0.04 1.79 1.90 3ndnD1 LYS 11 HG2 0.00 0.10 -0.19 -0.04 1.46 1.33 3ndnD1 LYS 11 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.40 3ndnD1 LYS 11 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 3ndnD1 LYS 11 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 3ndnD1 LYS 11 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 3ndnD1 LYS 11 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 3ndnD1 ALA 12 H -0.00 0.14 0.21 -0.55 8.40 8.19 3ndnD1 ALA 12 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 3ndnD1 ALA 12 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 3ndnD1 LEU 13 H -0.01 0.06 0.15 -0.55 8.37 8.02 3ndnD1 LEU 13 HA -0.00 0.15 0.65 -0.75 4.35 4.39 3ndnD1 LEU 13 HB2 -0.01 -0.03 0.03 -0.04 1.64 1.59 3ndnD1 LEU 13 HB3 -0.01 0.01 0.05 -0.04 1.64 1.65 3ndnD1 LEU 13 HG -0.01 0.02 -0.03 -0.04 1.64 1.59 3ndnD1 LEU 13 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 3ndnD1 LEU 13 HD23 -0.00 0.02 -0.10 -0.04 0.89 0.77 3ndnD1 PRO 14 HA -0.00 0.02 0.41 -0.51 4.44 4.36 3ndnD1 PRO 14 HB2 -0.00 0.02 -0.04 -0.04 2.28 2.22 3ndnD1 PRO 14 HB3 -0.00 0.02 0.09 -0.04 2.02 2.08 3ndnD1 PRO 14 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 3ndnD1 PRO 14 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 3ndnD1 PRO 14 HD2 -0.00 0.06 0.17 -0.04 3.68 3.87 3ndnD1 PRO 14 HD3 -0.00 0.19 0.16 -0.04 3.65 3.96 3ndnD1 ASP 15 H -0.00 0.07 0.15 -0.55 8.40 8.06 3ndnD1 ASP 15 HA -0.01 0.07 0.48 -0.75 4.63 4.41 3ndnD1 ASP 15 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.75 3ndnD1 ASP 15 HB3 -0.01 0.02 0.02 -0.04 2.70 2.69 3ndnD1 GLY 16 H -0.01 0.15 0.17 -0.55 8.43 8.21 3ndnD1 GLY 16 HA2 -0.00 0.02 0.30 -0.51 4.01 3.82 3ndnD1 GLY 16 HA3 -0.00 0.05 0.25 -0.51 4.01 3.80 3ndnD1 VAL 17 H -0.01 0.25 -0.28 -0.55 8.24 7.66 3ndnD1 VAL 17 HA -0.00 0.01 0.49 -0.75 4.13 3.87 3ndnD1 VAL 17 HB -0.00 -0.09 0.01 -0.04 2.12 2.00 3ndnD1 VAL 17 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.87 3ndnD1 VAL 17 HG23 -0.01 0.05 -0.06 -0.04 0.95 0.89 3ndnD1 SER 18 H -0.00 0.03 0.17 -0.55 8.46 8.11 3ndnD1 SER 18 HA -0.00 0.23 0.39 -0.75 4.49 4.35 3ndnD1 SER 18 HB2 -0.00 0.02 0.19 -0.04 3.95 4.12 3ndnD1 SER 18 HB3 -0.00 0.10 0.17 -0.04 3.93 4.16 3ndnD1 GLN 19 H -0.00 0.18 0.18 -0.55 8.47 8.28 3ndnD1 GLN 19 HA -0.01 0.17 0.34 -0.75 4.36 4.10 3ndnD1 GLN 19 HB2 -0.00 0.06 0.16 -0.04 2.15 2.32 3ndnD1 GLN 19 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.01 3ndnD1 GLN 19 HG2 -0.01 -0.08 0.00 -0.04 2.40 2.27 3ndnD1 GLN 19 HG3 -0.01 0.11 0.09 -0.04 2.39 2.55 3ndnD1 GLN 19 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 3ndnD1 GLN 19 HE22 -0.00 0.31 0.12 -0.04 7.69 8.08 3ndnD1 ALA 20 H -0.00 0.06 -0.09 -0.55 8.40 7.82 3ndnD1 ALA 20 HA -0.01 0.11 0.50 -0.75 4.34 4.18 3ndnD1 ALA 20 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 3ndnD1 THR 21 H -0.01 0.08 -0.28 -0.55 8.28 7.52 3ndnD1 THR 21 HA -0.01 0.08 0.48 -0.75 4.39 4.19 3ndnD1 THR 21 HB -0.01 0.15 0.00 -0.04 4.32 4.43 3ndnD1 THR 21 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 3ndnD1 VAL 22 H -0.01 0.39 -0.16 -0.55 8.24 7.91 3ndnD1 VAL 22 HA -0.01 -0.00 0.40 -0.75 4.13 3.76 3ndnD1 VAL 22 HB -0.02 0.11 0.08 -0.04 2.12 2.26 3ndnD1 VAL 22 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.74 3ndnD1 VAL 22 HG23 -0.01 0.06 -0.07 -0.04 0.95 0.89 3ndnD1 GLY 23 H -0.02 0.39 -0.24 -0.55 8.43 8.02 3ndnD1 GLY 23 HA2 -0.03 0.03 0.30 -0.51 4.01 3.81 3ndnD1 GLY 23 HA3 -0.02 0.05 0.30 -0.51 4.01 3.83 3ndnD1 VAL 24 H -0.01 0.23 -0.26 -0.55 8.24 7.65 3ndnD1 VAL 24 HA -0.02 0.05 0.61 -0.75 4.13 4.01 3ndnD1 VAL 24 HB -0.01 0.06 0.15 -0.04 2.12 2.28 3ndnD1 VAL 24 HG13 -0.01 -0.03 -0.04 -0.04 0.97 0.85 3ndnD1 VAL 24 HG23 -0.01 0.04 0.09 -0.04 0.95 1.03 3ndnD1 ARG 25 H -0.01 0.30 -0.10 -0.55 8.46 8.09 3ndnD1 ARG 25 HA -0.00 0.19 0.87 -0.75 4.34 4.65 3ndnD1 ARG 25 HB2 -0.00 0.05 -0.00 -0.04 1.90 1.91 3ndnD1 ARG 25 HB3 0.00 -0.05 0.07 -0.04 1.80 1.78 3ndnD1 ARG 25 HG2 0.00 0.04 -0.13 -0.04 1.67 1.54 3ndnD1 ARG 25 HG3 -0.00 -0.06 -0.20 -0.04 1.67 1.37 3ndnD1 ARG 25 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.12 3ndnD1 ARG 25 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.15 3ndnD1 GLY 26 H -0.01 0.64 0.13 -0.55 8.43 8.63 3ndnD1 GLY 26 HA2 -0.01 -0.05 0.40 -0.51 4.01 3.84 3ndnD1 GLY 26 HA3 -0.02 0.07 0.37 -0.51 4.01 3.91 3ndnD1 GLY 27 H -0.01 0.15 0.14 -0.55 8.43 8.16 3ndnD1 GLY 27 HA2 -0.01 0.00 0.26 -0.51 4.01 3.76 3ndnD1 GLY 27 HA3 -0.01 0.02 0.16 -0.51 4.01 3.67 3ndnD1 MET 28 H 0.01 0.24 -0.19 -0.55 8.47 7.99 3ndnD1 MET 28 HA 0.04 0.03 0.37 -0.75 4.52 4.21 3ndnD1 MET 28 HB2 0.02 -0.00 0.05 -0.04 2.15 2.18 3ndnD1 MET 28 HB3 0.04 -0.10 -0.00 -0.04 2.03 1.92 3ndnD1 MET 28 HG2 0.03 -0.03 -0.06 -0.04 2.63 2.52 3ndnD1 MET 28 HG3 0.01 0.29 -0.10 -0.04 2.56 2.72 3ndnD1 MET 28 HE3 0.02 -0.01 0.02 -0.04 2.10 2.08 3ndnD1 LEU 29 H 0.06 0.11 0.00 -0.55 8.37 7.99 3ndnD1 LEU 29 HA 0.03 0.18 0.71 -0.75 4.35 4.50 3ndnD1 LEU 29 HB2 0.04 -0.08 0.12 -0.04 1.64 1.68 3ndnD1 LEU 29 HB3 0.02 -0.01 0.09 -0.04 1.64 1.70 3ndnD1 LEU 29 HG 0.02 0.10 -0.36 -0.04 1.64 1.37 3ndnD1 LEU 29 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 3ndnD1 LEU 29 HD23 0.01 0.04 -0.28 -0.04 0.89 0.63 3ndnD1 ARG 30 H 0.04 0.16 -0.02 -0.55 8.46 8.09 3ndnD1 ARG 30 HA 0.09 -0.03 0.47 -0.75 4.34 4.11 3ndnD1 ARG 30 HB2 0.04 0.01 0.08 -0.04 1.90 1.99 3ndnD1 ARG 30 HB3 0.05 0.00 0.02 -0.04 1.80 1.83 3ndnD1 ARG 30 HG2 0.06 0.10 -0.03 -0.04 1.67 1.76 3ndnD1 ARG 30 HG3 0.05 -0.10 -0.03 -0.04 1.67 1.54 3ndnD1 ARG 30 HD2 0.03 -0.06 -0.02 -0.04 3.22 3.12 3ndnD1 ARG 30 HD3 0.04 -0.04 -0.09 -0.04 3.22 3.09 3ndnD1 SER 31 H 0.12 0.01 0.20 -0.55 8.46 8.24 3ndnD1 SER 31 HA 0.04 0.23 0.58 -0.75 4.49 4.59 3ndnD1 SER 31 HB2 0.09 0.01 0.19 -0.04 3.95 4.21 3ndnD1 SER 31 HB3 0.23 0.07 0.16 -0.04 3.93 4.36 3ndnD1 GLY 32 H -0.12 0.15 0.15 -0.55 8.43 8.06 3ndnD1 GLY 32 HA2 -0.09 0.16 0.48 -0.51 4.01 4.06 3ndnD1 GLY 32 HA3 -0.22 0.04 0.34 -0.51 4.01 3.65 3ndnD1 PHE 33 H -0.11 -0.04 -0.34 -0.55 8.34 7.29 3ndnD1 PHE 33 HA 0.01 0.18 0.58 -0.75 4.62 4.64 3ndnD1 PHE 33 HB2 0.01 -0.09 -0.01 -0.04 3.15 3.02 3ndnD1 PHE 33 HB3 0.00 0.05 0.04 -0.04 3.06 3.12 3ndnD1 PHE 33 HD2 0.01 0.01 0.00 -0.04 7.28 7.27 3ndnD1 PHE 33 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 3ndnD1 PHE 33 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 3ndnD1 GLU 34 H 0.09 0.31 -0.31 -0.55 8.60 8.14 3ndnD1 GLU 34 HA 0.06 0.09 0.22 -0.75 4.29 3.90 3ndnD1 GLU 34 HB2 0.06 0.13 -0.32 -0.04 2.09 1.92 3ndnD1 GLU 34 HB3 0.04 -0.03 0.12 -0.04 1.99 2.08 3ndnD1 GLU 34 HG2 0.02 0.05 -0.05 -0.04 2.34 2.32 3ndnD1 GLU 34 HG3 0.02 0.07 -0.22 -0.04 2.34 2.17 3ndnD1 GLU 35 H 0.12 -0.12 -0.23 -0.55 8.60 7.82 3ndnD1 GLU 35 HA 0.05 0.02 0.45 -0.75 4.29 4.06 3ndnD1 GLU 35 HB2 0.04 0.02 -0.00 -0.04 2.09 2.11 3ndnD1 GLU 35 HB3 0.06 -0.07 0.03 -0.04 1.99 1.96 3ndnD1 GLU 35 HG2 0.07 0.10 -0.14 -0.04 2.34 2.34 3ndnD1 GLU 35 HG3 0.06 0.07 0.00 -0.04 2.34 2.43 3ndnD1 THR 36 H 0.03 0.05 0.17 -0.55 8.28 7.98 3ndnD1 THR 36 HA 0.03 0.14 0.54 -0.75 4.39 4.34 3ndnD1 THR 36 HB 0.03 -0.10 0.16 -0.04 4.32 4.36 3ndnD1 THR 36 HG23 0.02 0.01 -0.06 -0.04 1.22 1.14 3ndnD1 ALA 37 H 0.04 -0.03 -0.00 -0.55 8.40 7.86 3ndnD1 ALA 37 HA 0.06 0.18 0.52 -0.75 4.34 4.35 3ndnD1 ALA 37 HB3 0.09 -0.00 0.03 -0.04 1.41 1.48 3ndnD1 GLU 38 H 0.11 0.14 0.09 -0.55 8.60 8.40 3ndnD1 GLU 38 HA 0.11 0.03 0.35 -0.75 4.29 4.02 3ndnD1 GLU 38 HB2 0.15 -0.02 0.10 -0.04 2.09 2.29 3ndnD1 GLU 38 HB3 0.15 0.03 0.01 -0.04 1.99 2.14 3ndnD1 GLU 38 HG2 0.07 0.05 -0.02 -0.04 2.34 2.39 3ndnD1 GLU 38 HG3 0.07 0.00 -0.03 -0.04 2.34 2.34 3ndnD1 ALA 39 H 0.10 0.10 0.15 -0.55 8.40 8.20 3ndnD1 ALA 39 HA -0.08 0.09 0.46 -0.75 4.34 4.05 3ndnD1 ALA 39 HB3 -0.13 0.00 0.04 -0.04 1.41 1.29 3ndnD1 MET 40 H -0.30 0.18 0.12 -0.55 8.47 7.92 3ndnD1 MET 40 HA -0.06 0.14 0.84 -0.75 4.52 4.69 3ndnD1 MET 40 HB2 -0.58 0.10 0.01 -0.04 2.15 1.63 3ndnD1 MET 40 HB3 -0.35 -0.01 0.15 -0.04 2.03 1.78 3ndnD1 MET 40 HG2 -0.10 -0.09 -0.36 -0.04 2.63 2.04 3ndnD1 MET 40 HG3 -0.13 0.09 -0.12 -0.04 2.56 2.36 3ndnD1 MET 40 HE3 -0.94 0.03 -0.00 -0.04 2.10 1.14 3ndnD1 TYR 41 H 0.12 0.15 0.03 -0.55 8.29 8.04 3ndnD1 TYR 41 HA -0.06 0.20 0.73 -0.75 4.56 4.67 3ndnD1 TYR 41 HB2 -0.06 -0.14 0.21 -0.04 3.06 3.03 3ndnD1 TYR 41 HB3 -0.06 0.07 0.07 -0.04 2.98 3.01 3ndnD1 TYR 41 HD2 -0.03 0.01 -0.08 -0.04 7.15 7.01 3ndnD1 TYR 41 HE2 0.02 0.05 -0.05 -0.04 6.85 6.82 3ndnD1 LEU 42 H -0.08 0.35 0.04 -0.55 8.37 8.14 3ndnD1 LEU 42 HA -0.02 0.04 0.64 -0.75 4.35 4.25 3ndnD1 LEU 42 HB2 -0.07 0.06 0.21 -0.04 1.64 1.80 3ndnD1 LEU 42 HB3 -0.05 0.01 0.08 -0.04 1.64 1.65 3ndnD1 LEU 42 HG -0.07 0.03 -0.13 -0.04 1.64 1.43 3ndnD1 LEU 42 HD13 -0.06 0.02 0.00 -0.04 0.93 0.85 3ndnD1 LEU 42 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 3ndnD1 THR 43 H -0.06 0.48 0.11 -0.55 8.28 8.26 3ndnD1 THR 43 HA -0.12 0.10 0.73 -0.75 4.39 4.35 3ndnD1 THR 43 HB -0.11 -0.01 -0.24 -0.04 4.32 3.91 3ndnD1 THR 43 HG23 -0.39 -0.00 -0.15 -0.04 1.22 0.65 3ndnD1 SER 44 H -0.14 0.13 0.16 -0.55 8.46 8.07 3ndnD1 SER 44 HA -0.26 0.16 1.04 -0.75 4.49 4.68 3ndnD1 SER 44 HB2 -0.25 0.01 0.10 -0.04 3.95 3.76 3ndnD1 SER 44 HB3 -0.13 0.01 0.09 -0.04 3.93 3.86 3ndnD1 GLY 45 H -0.19 0.03 0.10 -0.55 8.43 7.82 3ndnD1 GLY 45 HA2 0.06 0.26 0.87 -0.51 4.01 4.69 3ndnD1 GLY 45 HA3 0.03 0.05 0.32 -0.51 4.01 3.89 3ndnD1 TYR 46 H 0.13 0.35 0.17 -0.55 8.29 8.40 3ndnD1 TYR 46 HA -0.05 0.08 0.73 -0.75 4.56 4.57 3ndnD1 TYR 46 HB2 0.01 0.16 -0.16 -0.04 3.06 3.03 3ndnD1 TYR 46 HB3 0.00 0.01 0.01 -0.04 2.98 2.96 3ndnD1 TYR 46 HD2 -0.01 0.07 -0.38 -0.04 7.15 6.80 3ndnD1 TYR 46 HE2 -0.19 -0.03 -0.17 -0.04 6.85 6.42 3ndnD1 VAL 47 H -0.01 0.14 0.15 -0.55 8.24 7.97 3ndnD1 VAL 47 HA -0.24 0.20 0.89 -0.75 4.13 4.23 3ndnD1 VAL 47 HB -0.01 0.03 0.07 -0.04 2.12 2.17 3ndnD1 VAL 47 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.80 3ndnD1 VAL 47 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 3ndnD1 TYR 48 H 0.01 0.23 0.15 -0.55 8.29 8.13 3ndnD1 TYR 48 HA 0.04 0.19 0.89 -0.75 4.56 4.93 3ndnD1 TYR 48 HB2 -0.00 0.04 -0.01 -0.04 3.06 3.05 3ndnD1 TYR 48 HB3 -0.08 -0.12 -0.02 -0.04 2.98 2.72 3ndnD1 TYR 48 HD2 -0.35 -0.03 -0.08 -0.04 7.15 6.65 3ndnD1 TYR 48 HE2 0.03 0.09 -0.06 -0.04 6.85 6.86 3ndnD1 GLY 49 H 0.15 0.16 0.14 -0.55 8.43 8.33 3ndnD1 GLY 49 HA2 0.08 0.12 0.40 -0.51 4.01 4.09 3ndnD1 GLY 49 HA3 0.08 0.04 0.33 -0.51 4.01 3.95 3ndnD1 SER 50 H 0.09 0.13 -0.07 -0.55 8.46 8.06 3ndnD1 SER 50 HA 0.04 0.25 0.60 -0.75 4.49 4.63 3ndnD1 SER 50 HB2 0.02 -0.04 0.17 -0.04 3.95 4.06 3ndnD1 SER 50 HB3 0.03 0.23 -0.10 -0.04 3.93 4.04 3ndnD1 ALA 51 H 0.01 0.25 0.16 -0.55 8.40 8.28 3ndnD1 ALA 51 HA -0.02 0.14 0.57 -0.75 4.34 4.27 3ndnD1 ALA 51 HB3 -0.02 0.05 0.10 -0.04 1.41 1.51 3ndnD1 ALA 52 H -0.01 0.07 -0.12 -0.55 8.40 7.80 3ndnD1 ALA 52 HA -0.04 0.17 0.54 -0.75 4.34 4.26 3ndnD1 ALA 52 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 3ndnD1 VAL 53 H -0.02 0.02 -0.25 -0.55 8.24 7.44 3ndnD1 VAL 53 HA -0.04 0.14 0.51 -0.75 4.13 3.98 3ndnD1 VAL 53 HB 0.03 -0.10 0.11 -0.04 2.12 2.13 3ndnD1 VAL 53 HG13 0.00 0.02 -0.09 -0.04 0.97 0.86 3ndnD1 VAL 53 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 3ndnD1 ALA 54 H -0.16 0.32 -0.18 -0.55 8.40 7.83 3ndnD1 ALA 54 HA -1.20 0.09 0.49 -0.75 4.34 2.98 3ndnD1 ALA 54 HB3 -0.31 0.04 0.09 -0.04 1.41 1.18 3ndnD1 GLU 55 H -0.13 0.37 -0.21 -0.55 8.60 8.08 3ndnD1 GLU 55 HA -0.08 0.07 0.44 -0.75 4.29 3.97 3ndnD1 GLU 55 HB2 -0.08 0.02 0.13 -0.04 2.09 2.13 3ndnD1 GLU 55 HB3 -0.05 0.08 0.18 -0.04 1.99 2.15 3ndnD1 GLU 55 HG2 -0.02 0.01 -0.22 -0.04 2.34 2.06 3ndnD1 GLU 55 HG3 -0.04 -0.00 0.02 -0.04 2.34 2.28 3ndnD1 LYS 56 H -0.06 0.36 -0.20 -0.55 8.42 7.97 3ndnD1 LYS 56 HA -0.01 0.09 0.38 -0.75 4.32 4.03 3ndnD1 LYS 56 HB2 -0.03 0.03 0.05 -0.04 1.87 1.89 3ndnD1 LYS 56 HB3 -0.01 -0.04 -0.04 -0.04 1.79 1.66 3ndnD1 LYS 56 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.40 3ndnD1 LYS 56 HG3 -0.02 0.21 0.08 -0.04 1.46 1.68 3ndnD1 LYS 56 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.55 3ndnD1 LYS 56 HD3 -0.00 0.04 -0.05 -0.04 1.68 1.62 3ndnD1 LYS 56 HE2 -0.01 -0.08 -0.11 -0.04 2.99 2.75 3ndnD1 LYS 56 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 3ndnD1 SER 57 H -0.08 0.34 -0.36 -0.55 8.46 7.82 3ndnD1 SER 57 HA -0.00 0.05 0.51 -0.75 4.49 4.29 3ndnD1 SER 57 HB2 -0.21 0.07 0.12 -0.04 3.95 3.88 3ndnD1 SER 57 HB3 0.04 0.09 -0.09 -0.04 3.93 3.93 3ndnD1 PHE 58 H 0.18 0.46 -0.07 -0.55 8.34 8.36 3ndnD1 PHE 58 HA 0.02 0.08 0.62 -0.75 4.62 4.59 3ndnD1 PHE 58 HB2 -0.08 0.09 0.17 -0.04 3.15 3.29 3ndnD1 PHE 58 HB3 -0.02 -0.01 -0.02 -0.04 3.06 2.96 3ndnD1 PHE 58 HD2 -0.07 0.08 0.05 -0.04 7.28 7.29 3ndnD1 PHE 58 HE2 0.08 -0.02 0.01 -0.04 7.38 7.41 3ndnD1 PHE 58 HZ 0.08 -0.02 0.00 -0.04 7.32 7.34 3ndnD1 ALA 59 H 0.07 0.21 -0.39 -0.55 8.40 7.75 3ndnD1 ALA 59 HA 0.05 0.14 0.62 -0.75 4.34 4.39 3ndnD1 ALA 59 HB3 0.02 -0.02 0.12 -0.04 1.41 1.48 3ndnD1 GLY 60 H 0.01 0.27 -0.63 -0.55 8.43 7.53 3ndnD1 GLY 60 HA2 -0.02 0.12 0.29 -0.51 4.01 3.90 3ndnD1 GLY 60 HA3 -0.01 0.04 0.39 -0.51 4.01 3.91 3ndnD1 GLU 61 H 0.00 0.27 -0.29 -0.55 8.60 8.04 3ndnD1 GLU 61 HA -0.01 0.12 0.58 -0.75 4.29 4.22 3ndnD1 GLU 61 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.12 3ndnD1 GLU 61 HB3 -0.00 -0.07 0.02 -0.04 1.99 1.89 3ndnD1 GLU 61 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.28 3ndnD1 GLU 61 HG3 -0.00 0.14 -0.09 -0.04 2.34 2.34 3ndnD1 LEU 62 H -0.00 0.30 -0.10 -0.55 8.37 8.02 3ndnD1 LEU 62 HA 0.00 0.18 0.72 -0.75 4.35 4.50 3ndnD1 LEU 62 HB2 0.04 0.01 -0.06 -0.04 1.64 1.58 3ndnD1 LEU 62 HB3 0.06 -0.12 0.06 -0.04 1.64 1.60 3ndnD1 LEU 62 HG 0.01 -0.01 -0.31 -0.04 1.64 1.29 3ndnD1 LEU 62 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 3ndnD1 LEU 62 HD23 0.02 0.03 0.01 -0.04 0.89 0.92 3ndnD1 ASP 63 H -0.02 0.13 0.07 -0.55 8.40 8.03 3ndnD1 ASP 63 HA -0.09 0.32 0.72 -0.75 4.63 4.82 3ndnD1 ASP 63 HB2 -0.16 0.04 0.13 -0.04 2.71 2.68 3ndnD1 ASP 63 HB3 -0.07 0.09 0.03 -0.04 2.70 2.70 3ndnD1 HIS 64 H 0.08 -0.04 -0.42 -0.55 8.41 7.48 3ndnD1 HIS 64 HA -0.06 -0.06 0.39 -0.75 4.63 4.14 3ndnD1 HIS 64 HB2 0.04 -0.09 0.03 -0.04 3.26 3.20 3ndnD1 HIS 64 HB3 0.08 0.07 -0.07 -0.04 3.20 3.23 3ndnD1 HIS 64 HD2 0.10 -0.05 0.02 -0.04 6.97 6.99 3ndnD1 HIS 64 HE1 -0.11 0.05 -0.02 -0.04 7.75 7.63 3ndnD1 TYR 65 H -0.22 -0.00 0.11 -0.55 8.29 7.63 3ndnD1 TYR 65 HA -0.26 0.13 0.42 -0.75 4.56 4.10 3ndnD1 TYR 65 HB2 -1.07 -0.05 0.04 -0.04 3.06 1.93 3ndnD1 TYR 65 HB3 -1.53 0.00 -0.09 -0.04 2.98 1.32 3ndnD1 TYR 65 HD2 -0.33 0.02 -0.18 -0.04 7.15 6.62 3ndnD1 TYR 65 HE2 -0.15 0.01 -0.19 -0.04 6.85 6.47 3ndnD1 VAL 66 H -0.08 0.02 0.11 -0.55 8.24 7.74 3ndnD1 VAL 66 HA 0.27 0.17 0.88 -0.75 4.13 4.68 3ndnD1 VAL 66 HB 0.02 0.01 0.06 -0.04 2.12 2.16 3ndnD1 VAL 66 HG13 -0.27 -0.01 -0.10 -0.04 0.97 0.54 3ndnD1 VAL 66 HG23 -0.04 0.07 -0.28 -0.04 0.95 0.66 3ndnD1 TYR 67 H -0.07 0.15 0.17 -0.55 8.29 7.99 3ndnD1 TYR 67 HA 0.10 0.23 0.85 -0.75 4.56 4.99 3ndnD1 TYR 67 HB2 -0.08 0.12 -0.29 -0.04 3.06 2.77 3ndnD1 TYR 67 HB3 -0.64 -0.05 0.05 -0.04 2.98 2.30 3ndnD1 TYR 67 HD2 -0.02 0.03 0.08 -0.04 7.15 7.20 3ndnD1 TYR 67 HE2 0.04 0.00 -0.01 -0.04 6.85 6.84 3ndnD1 SER 68 H -0.44 0.70 0.36 -0.55 8.46 8.52 3ndnD1 SER 68 HA -0.05 0.26 0.31 -0.75 4.49 4.26 3ndnD1 SER 68 HB2 -0.29 -0.03 0.31 -0.04 3.95 3.89 3ndnD1 SER 68 HB3 -0.11 -0.09 0.16 -0.04 3.93 3.85 3ndnD1 ARG 69 H -0.46 0.08 -0.27 -0.55 8.46 7.26 3ndnD1 ARG 69 HA 0.01 0.04 0.50 -0.75 4.34 4.15 3ndnD1 ARG 69 HB2 0.21 -0.07 0.10 -0.04 1.90 2.10 3ndnD1 ARG 69 HB3 0.33 0.07 0.00 -0.04 1.80 2.15 3ndnD1 ARG 69 HG2 0.16 0.01 0.08 -0.04 1.67 1.88 3ndnD1 ARG 69 HG3 0.13 -0.06 0.07 -0.04 1.67 1.77 3ndnD1 ARG 69 HD2 0.20 0.30 0.07 -0.04 3.22 3.76 3ndnD1 ARG 69 HD3 0.15 -0.03 0.01 -0.04 3.22 3.31 3ndnD1 TYR 70 H -0.30 0.27 -0.10 -0.55 8.29 7.61 3ndnD1 TYR 70 HA 0.23 0.23 0.91 -0.75 4.56 5.19 3ndnD1 TYR 70 HB2 0.18 0.02 0.15 -0.04 3.06 3.37 3ndnD1 TYR 70 HB3 0.12 -0.00 -0.10 -0.04 2.98 2.96 3ndnD1 TYR 70 HD2 0.07 0.02 -0.09 -0.04 7.15 7.10 3ndnD1 TYR 70 HE2 0.02 0.02 -0.01 -0.04 6.85 6.84 3ndnD1 GLY 71 H -0.04 0.23 0.05 -0.55 8.43 8.13 3ndnD1 GLY 71 HA2 0.06 0.03 0.32 -0.51 4.01 3.90 3ndnD1 GLY 71 HA3 0.12 0.07 0.42 -0.51 4.01 4.11 3ndnD1 ASN 72 H 0.09 0.27 0.14 -0.55 8.53 8.48 3ndnD1 ASN 72 HA -0.25 0.19 0.63 -0.75 4.76 4.57 3ndnD1 ASN 72 HB2 0.01 0.17 0.02 -0.04 2.88 3.03 3ndnD1 ASN 72 HB3 0.00 -0.05 0.06 -0.04 2.79 2.76 3ndnD1 ASN 72 HD21 0.03 0.35 0.28 -0.04 7.03 7.65 3ndnD1 ASN 72 HD22 0.01 0.15 0.19 -0.04 7.74 8.04 3ndnD1 PRO 73 HA -0.20 0.16 0.43 -0.51 4.44 4.32 3ndnD1 PRO 73 HB2 -0.46 -0.03 0.06 -0.04 2.28 1.81 3ndnD1 PRO 73 HB3 -0.38 0.16 0.08 -0.04 2.02 1.84 3ndnD1 PRO 73 HG2 -0.77 0.04 0.07 -0.04 2.03 1.33 3ndnD1 PRO 73 HG3 -1.20 0.10 0.05 -0.04 2.03 0.93 3ndnD1 PRO 73 HD2 -0.30 0.10 0.23 -0.04 3.68 3.66 3ndnD1 PRO 73 HD3 -1.09 0.17 0.14 -0.04 3.65 2.83 3ndnD1 THR 74 H 0.02 0.08 -0.04 -0.55 8.28 7.79 3ndnD1 THR 74 HA 0.13 0.21 0.58 -0.75 4.39 4.55 3ndnD1 THR 74 HB 0.10 -0.07 0.10 -0.04 4.32 4.42 3ndnD1 THR 74 HG23 0.16 0.04 -0.07 -0.04 1.22 1.30 3ndnD1 VAL 75 H 0.04 0.05 -0.14 -0.55 8.24 7.64 3ndnD1 VAL 75 HA 0.12 0.03 0.49 -0.75 4.13 4.02 3ndnD1 VAL 75 HB 0.04 0.05 0.10 -0.04 2.12 2.27 3ndnD1 VAL 75 HG13 0.08 0.02 -0.09 -0.04 0.97 0.95 3ndnD1 VAL 75 HG23 0.05 0.01 -0.08 -0.04 0.95 0.89 3ndnD1 SER 76 H 0.04 0.46 -0.18 -0.55 8.46 8.23 3ndnD1 SER 76 HA 0.02 -0.01 0.41 -0.75 4.49 4.15 3ndnD1 SER 76 HB2 0.07 0.16 0.13 -0.04 3.95 4.27 3ndnD1 SER 76 HB3 0.05 0.07 0.02 -0.04 3.93 4.02 3ndnD1 VAL 77 H 0.07 0.27 -0.27 -0.55 8.24 7.76 3ndnD1 VAL 77 HA 0.03 0.26 0.55 -0.75 4.13 4.22 3ndnD1 VAL 77 HB 0.10 0.04 0.14 -0.04 2.12 2.36 3ndnD1 VAL 77 HG13 0.06 0.00 -0.19 -0.04 0.97 0.80 3ndnD1 VAL 77 HG23 0.07 0.09 0.10 -0.04 0.95 1.16 3ndnD1 PHE 78 H 0.20 0.32 -0.11 -0.55 8.34 8.20 3ndnD1 PHE 78 HA -0.01 0.07 0.41 -0.75 4.62 4.34 3ndnD1 PHE 78 HB2 0.00 0.08 0.13 -0.04 3.15 3.32 3ndnD1 PHE 78 HB3 0.01 0.08 0.18 -0.04 3.06 3.29 3ndnD1 PHE 78 HD2 -0.00 0.03 -0.14 -0.04 7.28 7.14 3ndnD1 PHE 78 HE2 0.01 0.04 -0.14 -0.04 7.38 7.25 3ndnD1 PHE 78 HZ 0.02 -0.08 -0.20 -0.04 7.32 7.01 3ndnD1 GLU 79 H 0.07 0.55 -0.13 -0.55 8.60 8.56 3ndnD1 GLU 79 HA -0.27 -0.06 0.26 -0.75 4.29 3.46 3ndnD1 GLU 79 HB2 -0.03 0.13 0.13 -0.04 2.09 2.27 3ndnD1 GLU 79 HB3 -0.07 0.02 -0.09 -0.04 1.99 1.81 3ndnD1 GLU 79 HG2 0.03 -0.14 -0.15 -0.04 2.34 2.04 3ndnD1 GLU 79 HG3 0.13 0.06 -0.01 -0.04 2.34 2.48 3ndnD1 GLU 80 H -0.05 0.59 -0.19 -0.55 8.60 8.40 3ndnD1 GLU 80 HA -0.07 -0.00 0.32 -0.75 4.29 3.78 3ndnD1 GLU 80 HB2 -0.03 0.02 0.12 -0.04 2.09 2.16 3ndnD1 GLU 80 HB3 -0.03 0.16 0.18 -0.04 1.99 2.26 3ndnD1 GLU 80 HG2 -0.02 0.02 0.02 -0.04 2.34 2.32 3ndnD1 GLU 80 HG3 -0.03 -0.06 -0.16 -0.04 2.34 2.04 3ndnD1 ARG 81 H -0.09 0.56 -0.19 -0.55 8.46 8.20 3ndnD1 ARG 81 HA -0.06 -0.01 0.35 -0.75 4.34 3.87 3ndnD1 ARG 81 HB2 -0.03 0.21 0.05 -0.04 1.90 2.09 3ndnD1 ARG 81 HB3 -0.08 -0.03 0.09 -0.04 1.80 1.74 3ndnD1 ARG 81 HG2 -0.06 -0.12 -0.13 -0.04 1.67 1.32 3ndnD1 ARG 81 HG3 -0.04 -0.02 0.02 -0.04 1.67 1.59 3ndnD1 ARG 81 HD2 -0.00 -0.10 0.02 -0.04 3.22 3.10 3ndnD1 ARG 81 HD3 -0.02 0.19 -0.00 -0.04 3.22 3.35 3ndnD1 LEU 82 H -0.30 0.53 -0.19 -0.55 8.37 7.86 3ndnD1 LEU 82 HA -0.17 0.05 0.50 -0.75 4.35 3.98 3ndnD1 LEU 82 HB2 -0.57 0.03 0.03 -0.04 1.64 1.08 3ndnD1 LEU 82 HB3 -0.40 0.10 0.04 -0.04 1.64 1.34 3ndnD1 LEU 82 HG -0.11 -0.00 -0.24 -0.04 1.64 1.25 3ndnD1 LEU 82 HD13 -0.28 -0.01 -0.02 -0.04 0.93 0.58 3ndnD1 LEU 82 HD23 -0.13 -0.03 -0.16 -0.04 0.89 0.53 3ndnD1 ARG 83 H -0.13 0.52 -0.18 -0.55 8.46 8.12 3ndnD1 ARG 83 HA -0.03 -0.05 0.30 -0.75 4.34 3.80 3ndnD1 ARG 83 HB2 -0.06 0.06 -0.01 -0.04 1.90 1.84 3ndnD1 ARG 83 HB3 -0.06 0.13 0.03 -0.04 1.80 1.86 3ndnD1 ARG 83 HG2 -0.07 0.12 -0.18 -0.04 1.67 1.50 3ndnD1 ARG 83 HG3 -0.05 -0.13 -0.33 -0.04 1.67 1.13 3ndnD1 ARG 83 HD2 -0.05 0.15 -0.56 -0.04 3.22 2.71 3ndnD1 ARG 83 HD3 -0.04 -0.11 -0.17 -0.04 3.22 2.85 3ndnD1 LEU 84 H -0.06 0.42 -0.33 -0.55 8.37 7.85 3ndnD1 LEU 84 HA -0.04 0.07 0.49 -0.75 4.35 4.12 3ndnD1 LEU 84 HB2 -0.04 0.11 0.10 -0.04 1.64 1.77 3ndnD1 LEU 84 HB3 -0.03 -0.05 -0.01 -0.04 1.64 1.50 3ndnD1 LEU 84 HG -0.04 0.13 0.04 -0.04 1.64 1.72 3ndnD1 LEU 84 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.80 3ndnD1 LEU 84 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 3ndnD1 ILE 85 H -0.05 0.42 -0.17 -0.55 8.25 7.89 3ndnD1 ILE 85 HA -0.02 0.00 0.46 -0.75 4.18 3.86 3ndnD1 ILE 85 HB -0.07 0.06 0.17 -0.04 1.89 2.01 3ndnD1 ILE 85 HG12 -0.04 -0.07 0.01 -0.04 1.49 1.36 3ndnD1 ILE 85 HG13 -0.05 0.10 0.02 -0.04 1.21 1.25 3ndnD1 ILE 85 HG23 -0.04 -0.03 -0.13 -0.04 0.93 0.68 3ndnD1 ILE 85 HD13 -0.06 -0.02 -0.04 -0.04 0.88 0.72 3ndnD1 GLU 86 H -0.01 0.52 -0.17 -0.55 8.60 8.39 3ndnD1 GLU 86 HA 0.08 0.04 0.39 -0.75 4.29 4.05 3ndnD1 GLU 86 HB2 0.11 -0.04 0.04 -0.04 2.09 2.15 3ndnD1 GLU 86 HB3 0.09 0.02 0.05 -0.04 1.99 2.11 3ndnD1 GLU 86 HG2 0.42 -0.07 -0.10 -0.04 2.34 2.56 3ndnD1 GLU 86 HG3 0.38 0.03 -0.27 -0.04 2.34 2.44 3ndnD1 GLY 87 H -0.01 0.36 -0.27 -0.55 8.43 7.97 3ndnD1 GLY 87 HA2 -0.04 0.04 0.28 -0.51 4.01 3.78 3ndnD1 GLY 87 HA3 -0.00 0.05 0.64 -0.51 4.01 4.19 3ndnD1 ALA 88 H -0.10 0.39 0.13 -0.55 8.40 8.28 3ndnD1 ALA 88 HA -0.78 0.18 0.67 -0.75 4.34 3.65 3ndnD1 ALA 88 HB3 -0.18 -0.03 -0.01 -0.04 1.41 1.16 3ndnD1 PRO 89 HA -0.10 0.12 0.60 -0.51 4.44 4.55 3ndnD1 PRO 89 HB2 -0.06 0.01 0.14 -0.04 2.28 2.33 3ndnD1 PRO 89 HB3 -0.07 -0.04 0.14 -0.04 2.02 2.02 3ndnD1 PRO 89 HG2 -0.13 -0.03 -0.02 -0.04 2.03 1.80 3ndnD1 PRO 89 HG3 -0.18 0.08 0.02 -0.04 2.03 1.92 3ndnD1 PRO 89 HD2 -0.35 0.12 0.08 -0.04 3.68 3.49 3ndnD1 PRO 89 HD3 -0.75 0.17 0.17 -0.04 3.65 3.20 3ndnD1 ALA 90 H -0.06 0.27 0.10 -0.55 8.40 8.17 3ndnD1 ALA 90 HA -0.02 0.14 0.53 -0.75 4.34 4.24 3ndnD1 ALA 90 HB3 0.03 0.02 -0.13 -0.04 1.41 1.29 3ndnD1 ALA 91 H 0.02 0.29 0.17 -0.55 8.40 8.33 3ndnD1 ALA 91 HA 0.11 0.30 0.92 -0.75 4.34 4.92 3ndnD1 ALA 91 HB3 -0.00 -0.01 -0.11 -0.04 1.41 1.25 3ndnD1 PHE 92 H 0.21 0.44 0.26 -0.55 8.34 8.69 3ndnD1 PHE 92 HA 0.06 0.10 0.66 -0.75 4.62 4.69 3ndnD1 PHE 92 HB2 0.02 0.01 -0.12 -0.04 3.15 3.01 3ndnD1 PHE 92 HB3 0.04 -0.07 0.04 -0.04 3.06 3.03 3ndnD1 PHE 92 HD2 0.03 0.11 -0.09 -0.04 7.28 7.29 3ndnD1 PHE 92 HE2 0.04 0.03 0.02 -0.04 7.38 7.43 3ndnD1 PHE 92 HZ 0.09 0.05 0.07 -0.04 7.32 7.48 3ndnD1 ALA 93 H 0.12 0.15 0.10 -0.55 8.40 8.22 3ndnD1 ALA 93 HA 0.31 0.14 0.75 -0.75 4.34 4.79 3ndnD1 ALA 93 HB3 0.27 0.00 0.08 -0.04 1.41 1.72 3ndnD1 THR 94 H 0.21 0.51 0.25 -0.55 8.28 8.70 3ndnD1 THR 94 HA 0.17 0.35 0.87 -0.75 4.39 5.02 3ndnD1 THR 94 HB 0.12 -0.02 0.00 -0.04 4.32 4.39 3ndnD1 THR 94 HG23 0.14 0.05 -0.37 -0.04 1.22 1.00 3ndnD1 ALA 95 H 0.10 0.61 0.06 -0.55 8.40 8.63 3ndnD1 ALA 95 HA 0.07 0.05 0.19 -0.75 4.34 3.90 3ndnD1 ALA 95 HB3 0.07 0.04 -0.18 -0.04 1.41 1.29 3ndnD1 SER 96 H 0.10 0.22 -0.27 -0.55 8.46 7.96 3ndnD1 SER 96 HA 0.07 0.08 0.27 -0.75 4.49 4.16 3ndnD1 SER 96 HB2 0.08 -0.07 0.12 -0.04 3.95 4.04 3ndnD1 SER 96 HB3 0.07 0.27 -0.19 -0.04 3.93 4.04 3ndnD1 GLY 97 H 0.08 0.20 0.17 -0.55 8.43 8.34 3ndnD1 GLY 97 HA2 0.12 0.22 0.67 -0.51 4.01 4.50 3ndnD1 GLY 97 HA3 0.08 0.05 0.41 -0.51 4.01 4.04 3ndnD1 MET 98 H 0.11 0.12 -0.11 -0.55 8.47 8.04 3ndnD1 MET 98 HA 0.15 0.10 0.46 -0.75 4.52 4.48 3ndnD1 MET 98 HB2 0.13 0.01 0.01 -0.04 2.15 2.26 3ndnD1 MET 98 HB3 0.13 0.11 -0.05 -0.04 2.03 2.18 3ndnD1 MET 98 HG2 0.23 -0.03 -0.02 -0.04 2.63 2.77 3ndnD1 MET 98 HG3 0.21 0.07 -0.04 -0.04 2.56 2.76 3ndnD1 MET 98 HE3 0.18 0.03 -0.26 -0.04 2.10 2.01 3ndnD1 ALA 99 H 0.12 0.02 -0.44 -0.55 8.40 7.55 3ndnD1 ALA 99 HA 0.17 0.15 0.45 -0.75 4.34 4.36 3ndnD1 ALA 99 HB3 0.11 0.04 0.02 -0.04 1.41 1.53 3ndnD1 ALA 100 H 0.12 0.21 -0.29 -0.55 8.40 7.90 3ndnD1 ALA 100 HA 0.10 0.12 0.41 -0.75 4.34 4.22 3ndnD1 ALA 100 HB3 0.13 0.04 0.02 -0.04 1.41 1.56 3ndnD1 VAL 101 H 0.12 0.36 -0.16 -0.55 8.24 8.00 3ndnD1 VAL 101 HA 0.06 0.06 0.36 -0.75 4.13 3.85 3ndnD1 VAL 101 HB 0.12 0.03 0.12 -0.04 2.12 2.34 3ndnD1 VAL 101 HG13 -0.16 0.00 -0.16 -0.04 0.97 0.62 3ndnD1 VAL 101 HG23 0.19 0.02 -0.04 -0.04 0.95 1.09 3ndnD1 PHE 102 H 0.21 0.56 -0.12 -0.55 8.34 8.44 3ndnD1 PHE 102 HA -0.01 0.05 0.28 -0.75 4.62 4.18 3ndnD1 PHE 102 HB2 0.05 -0.05 0.05 -0.04 3.15 3.16 3ndnD1 PHE 102 HB3 0.05 0.01 0.08 -0.04 3.06 3.16 3ndnD1 PHE 102 HD2 0.07 -0.02 -0.11 -0.04 7.28 7.17 3ndnD1 PHE 102 HE2 0.18 0.04 -0.10 -0.04 7.38 7.46 3ndnD1 PHE 102 HZ 0.10 0.07 -0.06 -0.04 7.32 7.39 3ndnD1 THR 103 H 0.10 0.43 -0.29 -0.55 8.28 7.97 3ndnD1 THR 103 HA -0.27 0.07 0.30 -0.75 4.39 3.74 3ndnD1 THR 103 HB 0.01 0.05 0.07 -0.04 4.32 4.40 3ndnD1 THR 103 HG23 -0.12 -0.01 -0.11 -0.04 1.22 0.95 3ndnD1 SER 104 H -0.01 0.48 -0.24 -0.55 8.46 8.15 3ndnD1 SER 104 HA 0.06 0.03 0.36 -0.75 4.49 4.20 3ndnD1 SER 104 HB2 0.18 -0.04 -0.07 -0.04 3.95 3.98 3ndnD1 SER 104 HB3 0.10 -0.02 0.04 -0.04 3.93 4.01 3ndnD1 LEU 105 H -0.10 0.41 -0.23 -0.55 8.37 7.89 3ndnD1 LEU 105 HA -0.04 0.06 0.43 -0.75 4.35 4.05 3ndnD1 LEU 105 HB2 -0.17 0.08 0.06 -0.04 1.64 1.56 3ndnD1 LEU 105 HB3 -0.11 0.01 -0.11 -0.04 1.64 1.38 3ndnD1 LEU 105 HG -0.18 0.01 -0.03 -0.04 1.64 1.40 3ndnD1 LEU 105 HD13 -0.49 -0.03 -0.14 -0.04 0.93 0.22 3ndnD1 LEU 105 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.68 3ndnD1 GLY 106 H -0.38 0.55 -0.07 -0.55 8.43 7.99 3ndnD1 GLY 106 HA2 -0.21 0.12 0.44 -0.51 4.01 3.85 3ndnD1 GLY 106 HA3 -0.46 0.03 0.28 -0.51 4.01 3.34 3ndnD1 ALA 107 H -0.11 0.34 -0.49 -0.55 8.40 7.60 3ndnD1 ALA 107 HA -0.07 0.08 0.39 -0.75 4.34 3.98 3ndnD1 ALA 107 HB3 -0.08 -0.01 -0.10 -0.04 1.41 1.18 3ndnD1 LEU 108 H 0.00 0.30 -0.51 -0.55 8.37 7.62 3ndnD1 LEU 108 HA 0.06 0.11 0.75 -0.75 4.35 4.51 3ndnD1 LEU 108 HB2 0.01 0.10 0.07 -0.04 1.64 1.78 3ndnD1 LEU 108 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 3ndnD1 LEU 108 HG 0.16 0.06 -0.09 -0.04 1.64 1.72 3ndnD1 LEU 108 HD13 -0.05 -0.03 -0.07 -0.04 0.93 0.74 3ndnD1 LEU 108 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.81 3ndnD1 LEU 109 H -0.03 0.28 -0.24 -0.55 8.37 7.83 3ndnD1 LEU 109 HA -0.00 0.08 0.85 -0.75 4.35 4.52 3ndnD1 LEU 109 HB2 -0.03 -0.00 -0.03 -0.04 1.64 1.54 3ndnD1 LEU 109 HB3 0.00 0.02 -0.19 -0.04 1.64 1.43 3ndnD1 LEU 109 HG -0.01 -0.02 -0.33 -0.04 1.64 1.24 3ndnD1 LEU 109 HD13 -0.02 -0.04 -0.21 -0.04 0.93 0.62 3ndnD1 LEU 109 HD23 0.00 0.02 -0.29 -0.04 0.89 0.58 3ndnD1 GLY 110 H -0.00 0.12 0.07 -0.55 8.43 8.07 3ndnD1 GLY 110 HA2 -0.01 0.17 0.73 -0.51 4.01 4.39 3ndnD1 GLY 110 HA3 -0.01 0.02 0.29 -0.51 4.01 3.81 3ndnD1 ALA 111 H 0.02 0.08 0.13 -0.55 8.40 8.08 3ndnD1 ALA 111 HA 0.06 0.12 0.48 -0.75 4.34 4.24 3ndnD1 ALA 111 HB3 0.04 0.00 0.13 -0.04 1.41 1.55 3ndnD1 GLY 112 H 0.03 0.72 0.31 -0.55 8.43 8.95 3ndnD1 GLY 112 HA2 0.02 -0.02 0.38 -0.51 4.01 3.88 3ndnD1 GLY 112 HA3 0.01 0.06 0.62 -0.51 4.01 4.19 3ndnD1 ASP 113 H 0.02 0.45 -0.14 -0.55 8.40 8.17 3ndnD1 ASP 113 HA 0.01 0.16 0.76 -0.75 4.63 4.81 3ndnD1 ASP 113 HB2 0.01 0.13 0.09 -0.04 2.71 2.90 3ndnD1 ASP 113 HB3 0.01 -0.02 0.09 -0.04 2.70 2.74 3ndnD1 ARG 114 H 0.01 0.13 0.24 -0.55 8.46 8.29 3ndnD1 ARG 114 HA -0.01 0.34 1.00 -0.75 4.34 4.91 3ndnD1 ARG 114 HB2 0.00 0.04 0.01 -0.04 1.90 1.91 3ndnD1 ARG 114 HB3 0.01 -0.05 0.22 -0.04 1.80 1.94 3ndnD1 ARG 114 HG2 0.00 -0.04 -0.24 -0.04 1.67 1.36 3ndnD1 ARG 114 HG3 -0.01 -0.01 -0.04 -0.04 1.67 1.57 3ndnD1 ARG 114 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.12 3ndnD1 ARG 114 HD3 0.01 0.17 -0.12 -0.04 3.22 3.25 3ndnD1 LEU 115 H -0.03 0.74 0.41 -0.55 8.37 8.94 3ndnD1 LEU 115 HA 0.02 0.25 0.97 -0.75 4.35 4.83 3ndnD1 LEU 115 HB2 -0.01 0.00 -0.12 -0.04 1.64 1.47 3ndnD1 LEU 115 HB3 -0.06 0.04 0.04 -0.04 1.64 1.62 3ndnD1 LEU 115 HG -0.06 -0.06 -0.43 -0.04 1.64 1.06 3ndnD1 LEU 115 HD13 0.08 0.02 -0.24 -0.04 0.93 0.75 3ndnD1 LEU 115 HD23 -0.07 -0.01 -0.16 -0.04 0.89 0.62 3ndnD1 VAL 116 H 0.08 0.55 0.33 -0.55 8.24 8.65 3ndnD1 VAL 116 HA -0.06 0.28 1.06 -0.75 4.13 4.66 3ndnD1 VAL 116 HB 0.20 -0.03 0.12 -0.04 2.12 2.37 3ndnD1 VAL 116 HG13 0.05 -0.01 -0.17 -0.04 0.97 0.80 3ndnD1 VAL 116 HG23 0.04 0.02 -0.16 -0.04 0.95 0.81 3ndnD1 ALA 117 H -0.13 0.64 0.29 -0.55 8.40 8.64 3ndnD1 ALA 117 HA 0.34 0.19 1.05 -0.75 4.34 5.16 3ndnD1 ALA 117 HB3 0.12 -0.00 -0.09 -0.04 1.41 1.39 3ndnD1 ALA 118 H 0.43 0.36 0.27 -0.55 8.40 8.92 3ndnD1 ALA 118 HA -0.03 0.09 0.63 -0.75 4.34 4.27 3ndnD1 ALA 118 HB3 0.30 -0.04 0.11 -0.04 1.41 1.74 3ndnD1 ARG 119 H 0.08 0.30 0.32 -0.55 8.46 8.61 3ndnD1 ARG 119 HA 0.18 0.17 0.56 -0.75 4.34 4.49 3ndnD1 ARG 119 HB2 0.05 0.08 0.02 -0.04 1.90 2.00 3ndnD1 ARG 119 HB3 -0.00 -0.09 0.08 -0.04 1.80 1.75 3ndnD1 ARG 119 HG2 -0.16 -0.02 -0.11 -0.04 1.67 1.34 3ndnD1 ARG 119 HG3 -0.21 0.02 0.03 -0.04 1.67 1.47 3ndnD1 ARG 119 HD2 -0.06 -0.02 -0.07 -0.04 3.22 3.02 3ndnD1 ARG 119 HD3 -0.12 0.02 -0.05 -0.04 3.22 3.03 3ndnD1 SER 120 H 0.09 -0.02 0.00 -0.55 8.46 7.98 3ndnD1 SER 120 HA 0.04 0.17 0.49 -0.75 4.49 4.44 3ndnD1 SER 120 HB2 0.07 -0.05 0.18 -0.04 3.95 4.11 3ndnD1 SER 120 HB3 0.07 -0.01 0.04 -0.04 3.93 4.00 3ndnD1 LEU 121 H 0.12 0.45 0.22 -0.55 8.37 8.61 3ndnD1 LEU 121 HA 0.23 0.09 0.81 -0.75 4.35 4.73 3ndnD1 LEU 121 HB2 0.36 0.05 -0.09 -0.04 1.64 1.92 3ndnD1 LEU 121 HB3 0.39 -0.11 -0.04 -0.04 1.64 1.84 3ndnD1 LEU 121 HG 0.36 0.08 -0.54 -0.04 1.64 1.49 3ndnD1 LEU 121 HD13 0.57 0.01 -0.20 -0.04 0.93 1.27 3ndnD1 LEU 121 HD23 0.30 0.00 -0.19 -0.04 0.89 0.96 3ndnD1 PHE 122 H 0.37 0.09 0.10 -0.55 8.34 8.35 3ndnD1 PHE 122 HA 0.09 0.14 0.56 -0.75 4.62 4.66 3ndnD1 PHE 122 HB2 0.15 0.08 0.13 -0.04 3.15 3.47 3ndnD1 PHE 122 HB3 0.17 -0.09 0.09 -0.04 3.06 3.19 3ndnD1 PHE 122 HD2 0.12 -0.00 -0.02 -0.04 7.28 7.34 3ndnD1 PHE 122 HE2 0.08 0.05 -0.01 -0.04 7.38 7.46 3ndnD1 PHE 122 HZ 0.07 0.06 -0.01 -0.04 7.32 7.40 3ndnD1 GLY 123 H -0.58 0.21 0.18 -0.55 8.43 7.70 3ndnD1 GLY 123 HA2 -0.18 0.16 0.32 -0.51 4.01 3.80 3ndnD1 GLY 123 HA3 -0.36 0.11 0.38 -0.51 4.01 3.63 3ndnD1 SER 124 H -0.50 0.08 -0.10 -0.55 8.46 7.40 3ndnD1 SER 124 HA 0.01 0.12 0.42 -0.75 4.49 4.29 3ndnD1 SER 124 HB2 0.22 -0.06 0.03 -0.04 3.95 4.10 3ndnD1 SER 124 HB3 0.15 0.02 -0.03 -0.04 3.93 4.03 3ndnD1 CYS 125 H 0.29 0.13 -0.37 -0.55 8.50 8.00 3ndnD1 CYS 125 HA 0.17 0.04 0.45 -0.75 4.58 4.49 3ndnD1 CYS 125 HB2 0.41 0.12 0.05 -0.04 2.97 3.51 3ndnD1 CYS 125 HB3 0.45 0.05 -0.05 -0.04 2.97 3.38 3ndnD1 PHE 126 H 0.28 0.48 -0.20 -0.55 8.34 8.34 3ndnD1 PHE 126 HA 0.18 0.07 0.40 -0.75 4.62 4.52 3ndnD1 PHE 126 HB2 0.02 0.01 0.02 -0.04 3.15 3.16 3ndnD1 PHE 126 HB3 -0.03 0.12 0.08 -0.04 3.06 3.19 3ndnD1 PHE 126 HD2 -0.13 0.04 -0.06 -0.04 7.28 7.08 3ndnD1 PHE 126 HE2 -0.67 0.01 -0.02 -0.04 7.38 6.65 3ndnD1 PHE 126 HZ -0.34 0.02 -0.02 -0.04 7.32 6.94 3ndnD1 VAL 127 H 0.15 0.40 -0.14 -0.55 8.24 8.10 3ndnD1 VAL 127 HA -0.01 0.04 0.46 -0.75 4.13 3.87 3ndnD1 VAL 127 HB 0.04 0.07 0.13 -0.04 2.12 2.31 3ndnD1 VAL 127 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 3ndnD1 VAL 127 HG23 0.07 0.06 0.02 -0.04 0.95 1.06 3ndnD1 VAL 128 H 0.06 0.45 -0.20 -0.55 8.24 8.00 3ndnD1 VAL 128 HA 0.05 -0.03 0.40 -0.75 4.13 3.80 3ndnD1 VAL 128 HB 0.05 0.14 0.13 -0.04 2.12 2.39 3ndnD1 VAL 128 HG13 0.15 0.00 -0.19 -0.04 0.97 0.89 3ndnD1 VAL 128 HG23 0.11 0.03 0.02 -0.04 0.95 1.07 3ndnD1 CYS 129 H 0.01 0.41 -0.25 -0.55 8.50 8.12 3ndnD1 CYS 129 HA -0.03 0.09 0.29 -0.75 4.58 4.17 3ndnD1 CYS 129 HB2 0.15 0.05 0.06 -0.04 2.97 3.19 3ndnD1 CYS 129 HB3 -0.06 0.00 -0.11 -0.04 2.97 2.76 3ndnD1 SER 130 H -0.16 0.45 -0.07 -0.55 8.46 8.13 3ndnD1 SER 130 HA 0.01 0.00 0.62 -0.75 4.49 4.36 3ndnD1 SER 130 HB2 -0.15 0.00 0.04 -0.04 3.95 3.79 3ndnD1 SER 130 HB3 -0.64 0.00 0.03 -0.04 3.93 3.28 3ndnD1 GLU 131 H -0.08 0.39 -0.02 -0.55 8.60 8.35 3ndnD1 GLU 131 HA -0.06 0.27 1.04 -0.75 4.29 4.78 3ndnD1 GLU 131 HB2 -0.06 0.02 0.13 -0.04 2.09 2.14 3ndnD1 GLU 131 HB3 -0.08 -0.01 -0.03 -0.04 1.99 1.84 3ndnD1 GLU 131 HG2 -0.03 0.08 -0.14 -0.04 2.34 2.21 3ndnD1 GLU 131 HG3 -0.05 -0.08 -0.12 -0.04 2.34 2.05 3ndnD1 ILE 132 H -0.06 0.41 0.18 -0.55 8.25 8.23 3ndnD1 ILE 132 HA -0.28 0.05 0.40 -0.75 4.18 3.60 3ndnD1 ILE 132 HB 0.01 0.00 0.17 -0.04 1.89 2.03 3ndnD1 ILE 132 HG12 -0.21 0.02 -0.02 -0.04 1.49 1.25 3ndnD1 ILE 132 HG13 -0.10 -0.02 -0.04 -0.04 1.21 1.01 3ndnD1 ILE 132 HG23 -0.09 0.01 -0.14 -0.04 0.93 0.66 3ndnD1 ILE 132 HD13 -0.09 -0.02 -0.07 -0.04 0.88 0.65 3ndnD1 LEU 133 H 0.05 0.52 0.01 -0.55 8.37 8.40 3ndnD1 LEU 133 HA 0.29 0.06 0.46 -0.75 4.35 4.41 3ndnD1 LEU 133 HB2 0.05 0.13 0.03 -0.04 1.64 1.81 3ndnD1 LEU 133 HB3 0.08 0.00 -0.13 -0.04 1.64 1.55 3ndnD1 LEU 133 HG 0.25 -0.08 -0.05 -0.04 1.64 1.73 3ndnD1 LEU 133 HD13 -0.00 -0.02 -0.19 -0.04 0.93 0.68 3ndnD1 LEU 133 HD23 0.18 0.01 -0.08 -0.04 0.89 0.95 3ndnD1 PRO 134 HA 0.02 0.15 0.54 -0.51 4.44 4.63 3ndnD1 PRO 134 HB2 -0.04 0.05 -0.03 -0.04 2.28 2.22 3ndnD1 PRO 134 HB3 -0.01 0.03 0.09 -0.04 2.02 2.08 3ndnD1 PRO 134 HG2 -0.03 0.15 -0.15 -0.04 2.03 1.96 3ndnD1 PRO 134 HG3 -0.03 0.07 -0.06 -0.04 2.03 1.97 3ndnD1 PRO 134 HD2 -0.04 -0.11 -0.78 -0.04 3.68 2.71 3ndnD1 PRO 134 HD3 -0.01 0.14 -0.20 -0.04 3.65 3.54 3ndnD1 ARG 135 H -0.13 0.45 -0.34 -0.55 8.46 7.89 3ndnD1 ARG 135 HA -0.11 0.01 0.45 -0.75 4.34 3.94 3ndnD1 ARG 135 HB2 -0.25 0.05 0.13 -0.04 1.90 1.78 3ndnD1 ARG 135 HB3 -0.56 0.17 0.11 -0.04 1.80 1.48 3ndnD1 ARG 135 HG2 -0.49 -0.00 -0.09 -0.04 1.67 1.05 3ndnD1 ARG 135 HG3 -0.20 -0.04 0.08 -0.04 1.67 1.47 3ndnD1 ARG 135 HD2 -0.23 -0.03 0.00 -0.04 3.22 2.92 3ndnD1 ARG 135 HD3 -0.50 0.01 -0.01 -0.04 3.22 2.68 3ndnD1 TRP 136 H 0.06 0.32 -0.48 -0.55 7.97 7.32 3ndnD1 TRP 136 HA 0.02 0.11 0.73 -0.75 4.62 4.73 3ndnD1 TRP 136 HB2 0.05 0.09 0.12 -0.04 3.23 3.45 3ndnD1 TRP 136 HB3 0.04 -0.05 0.17 -0.04 3.23 3.35 3ndnD1 TRP 136 HD1 0.02 0.05 -0.01 -0.04 7.22 7.24 3ndnD1 TRP 136 HE1 0.02 -0.04 -0.03 -0.04 10.20 10.11 3ndnD1 TRP 136 HE3 0.19 0.03 -0.06 -0.04 7.59 7.71 3ndnD1 TRP 136 HZ2 0.01 -0.03 -0.03 -0.04 7.44 7.35 3ndnD1 TRP 136 HZ3 0.05 -0.07 -0.07 -0.04 7.13 6.99 3ndnD1 TRP 136 HH2 -0.06 -0.05 -0.04 -0.04 7.19 7.00 3ndnD1 GLY 137 H 0.09 0.51 -0.51 -0.55 8.43 7.98 3ndnD1 GLY 137 HA2 0.06 0.04 0.26 -0.51 4.01 3.86 3ndnD1 GLY 137 HA3 0.09 -0.02 0.42 -0.51 4.01 3.99 3ndnD1 VAL 138 H 0.08 0.29 -0.14 -0.55 8.24 7.92 3ndnD1 VAL 138 HA 0.03 0.18 0.71 -0.75 4.13 4.29 3ndnD1 VAL 138 HB 0.05 -0.14 -0.47 -0.04 2.12 1.52 3ndnD1 VAL 138 HG13 -0.00 -0.01 -0.38 -0.04 0.97 0.54 3ndnD1 VAL 138 HG23 0.07 0.03 -0.30 -0.04 0.95 0.70 3ndnD1 GLN 139 H 0.00 0.61 0.26 -0.55 8.47 8.79 3ndnD1 GLN 139 HA -0.01 0.08 0.84 -0.75 4.36 4.52 3ndnD1 THR 140 H -0.06 0.21 0.16 -0.55 8.28 8.04 3ndnD1 THR 140 HA -0.14 0.29 1.04 -0.75 4.39 4.82 3ndnD1 THR 140 HB -0.15 -0.02 0.10 -0.04 4.32 4.20 3ndnD1 THR 140 HG23 -0.63 -0.04 -0.28 -0.04 1.22 0.23 3ndnD1 VAL 141 H -0.19 0.68 0.37 -0.55 8.24 8.55 3ndnD1 VAL 141 HA -0.10 0.10 0.93 -0.75 4.13 4.31 3ndnD1 VAL 141 HB -0.07 0.06 0.12 -0.04 2.12 2.19 3ndnD1 VAL 141 HG13 -0.05 -0.02 -0.13 -0.04 0.97 0.73 3ndnD1 VAL 141 HG23 -0.03 -0.00 -0.12 -0.04 0.95 0.76 3ndnD1 PHE 142 H 0.09 0.15 0.13 -0.55 8.34 8.16 3ndnD1 PHE 142 HA -0.05 0.39 0.89 -0.75 4.62 5.09 3ndnD1 PHE 142 HB2 0.03 -0.03 0.06 -0.04 3.15 3.17 3ndnD1 PHE 142 HB3 0.03 -0.05 -0.08 -0.04 3.06 2.92 3ndnD1 PHE 142 HD2 0.07 0.06 -0.26 -0.04 7.28 7.12 3ndnD1 PHE 142 HE2 -0.05 0.01 -0.11 -0.04 7.38 7.18 3ndnD1 PHE 142 HZ -0.46 -0.07 -0.20 -0.04 7.32 6.55 3ndnD1 VAL 143 H -0.08 0.46 0.28 -0.55 8.24 8.35 3ndnD1 VAL 143 HA -0.15 0.20 0.77 -0.75 4.13 4.20 3ndnD1 VAL 143 HB -0.56 -0.07 -0.08 -0.04 2.12 1.37 3ndnD1 VAL 143 HG13 -0.30 0.05 -0.33 -0.04 0.97 0.35 3ndnD1 VAL 143 HG23 -1.43 0.00 -0.33 -0.04 0.95 -0.85 3ndnD1 ASP 144 H -0.18 0.20 0.11 -0.55 8.40 7.99 3ndnD1 ASP 144 HA -0.07 0.05 0.91 -0.75 4.63 4.76 3ndnD1 ASP 144 HB2 -0.08 -0.00 0.19 -0.04 2.71 2.78 3ndnD1 ASP 144 HB3 -0.05 -0.02 0.06 -0.04 2.70 2.65 3ndnD1 GLY 145 H -0.01 0.11 0.16 -0.55 8.43 8.14 3ndnD1 GLY 145 HA2 0.21 0.09 0.19 -0.51 4.01 3.99 3ndnD1 GLY 145 HA3 0.14 0.06 0.27 -0.51 4.01 3.96 3ndnD1 ASP 146 H 0.03 0.02 -0.36 -0.55 8.40 7.54 3ndnD1 ASP 146 HA 0.07 0.19 0.74 -0.75 4.63 4.88 3ndnD1 ASP 146 HB2 0.02 0.01 0.19 -0.04 2.71 2.89 3ndnD1 ASP 146 HB3 0.02 0.06 0.08 -0.04 2.70 2.83 3ndnD1 ASP 147 H 0.05 0.53 -0.28 -0.55 8.40 8.16 3ndnD1 ASP 147 HA 0.04 0.17 0.92 -0.75 4.63 5.01 3ndnD1 ASP 147 HB2 -0.02 0.03 -0.00 -0.04 2.71 2.68 3ndnD1 ASP 147 HB3 -0.06 0.04 0.23 -0.04 2.70 2.87 3ndnD1 LEU 148 H 0.09 0.27 0.10 -0.55 8.37 8.28 3ndnD1 LEU 148 HA 0.35 0.10 0.27 -0.75 4.35 4.32 3ndnD1 LEU 148 HB2 0.05 0.02 0.10 -0.04 1.64 1.76 3ndnD1 LEU 148 HB3 0.05 0.07 -0.00 -0.04 1.64 1.72 3ndnD1 LEU 148 HG 0.04 -0.00 -0.02 -0.04 1.64 1.62 3ndnD1 LEU 148 HD13 -0.02 0.01 0.00 -0.04 0.93 0.88 3ndnD1 LEU 148 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.70 3ndnD1 SER 149 H 0.05 0.08 -0.17 -0.55 8.46 7.88 3ndnD1 SER 149 HA 0.05 0.16 0.55 -0.75 4.49 4.49 3ndnD1 SER 149 HB2 0.02 0.07 0.05 -0.04 3.95 4.05 3ndnD1 SER 149 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 3ndnD1 GLN 150 H 0.01 0.11 -0.23 -0.55 8.47 7.82 3ndnD1 GLN 150 HA -0.04 0.10 0.50 -0.75 4.36 4.16 3ndnD1 GLN 150 HB2 -0.15 0.19 0.18 -0.04 2.15 2.33 3ndnD1 GLN 150 HB3 -0.22 -0.02 0.01 -0.04 2.02 1.76 3ndnD1 GLN 150 HG2 -0.06 0.07 0.06 -0.04 2.40 2.42 3ndnD1 GLN 150 HG3 -0.05 -0.05 0.04 -0.04 2.39 2.29 3ndnD1 GLN 150 HE21 -0.06 -0.00 0.06 -0.04 6.97 6.93 3ndnD1 GLN 150 HE22 -0.05 0.01 0.05 -0.04 7.69 7.66 3ndnD1 TRP 151 H 0.09 0.31 -0.16 -0.55 7.97 7.66 3ndnD1 TRP 151 HA -0.01 0.05 0.38 -0.75 4.62 4.28 3ndnD1 TRP 151 HB2 -0.05 0.09 0.08 -0.04 3.23 3.31 3ndnD1 TRP 151 HB3 -0.04 0.05 -0.10 -0.04 3.23 3.09 3ndnD1 TRP 151 HD1 -0.08 -0.07 -0.35 -0.04 7.22 6.68 3ndnD1 TRP 151 HE1 -0.17 0.35 0.01 -0.04 10.20 10.34 3ndnD1 TRP 151 HE3 -0.01 0.07 -0.12 -0.04 7.59 7.49 3ndnD1 TRP 151 HZ2 -0.22 -0.09 -0.08 -0.04 7.44 7.01 3ndnD1 TRP 151 HZ3 0.06 0.12 -0.23 -0.04 7.13 7.04 3ndnD1 TRP 151 HH2 0.13 -0.02 -0.18 -0.04 7.19 7.09 3ndnD1 GLU 152 H 0.17 0.32 -0.29 -0.55 8.60 8.26 3ndnD1 GLU 152 HA 0.10 0.07 0.21 -0.75 4.29 3.92 3ndnD1 GLU 152 HB2 0.07 0.03 0.10 -0.04 2.09 2.25 3ndnD1 GLU 152 HB3 0.06 0.03 0.14 -0.04 1.99 2.17 3ndnD1 GLU 152 HG2 0.03 0.02 -0.18 -0.04 2.34 2.17 3ndnD1 GLU 152 HG3 0.04 0.04 -0.01 -0.04 2.34 2.37 3ndnD1 ARG 153 H 0.04 0.42 -0.15 -0.55 8.46 8.22 3ndnD1 ARG 153 HA 0.02 0.05 0.47 -0.75 4.34 4.14 3ndnD1 ARG 153 HB2 0.00 0.04 0.12 -0.04 1.90 2.02 3ndnD1 ARG 153 HB3 0.01 -0.02 -0.01 -0.04 1.80 1.74 3ndnD1 ARG 153 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 3ndnD1 ARG 153 HG3 0.01 0.16 0.07 -0.04 1.67 1.87 3ndnD1 ARG 153 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 3ndnD1 ARG 153 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.13 3ndnD1 ALA 154 H 0.03 0.37 -0.22 -0.55 8.40 8.02 3ndnD1 ALA 154 HA 0.01 0.01 0.35 -0.75 4.34 3.96 3ndnD1 ALA 154 HB3 -0.00 0.00 0.03 -0.04 1.41 1.39 3ndnD1 LEU 155 H 0.09 0.35 -0.39 -0.55 8.37 7.87 3ndnD1 LEU 155 HA 0.07 0.22 0.64 -0.75 4.35 4.52 3ndnD1 LEU 155 HB2 0.10 0.01 -0.06 -0.04 1.64 1.65 3ndnD1 LEU 155 HB3 0.07 0.07 0.06 -0.04 1.64 1.80 3ndnD1 LEU 155 HG 0.22 -0.05 -0.18 -0.04 1.64 1.59 3ndnD1 LEU 155 HD13 0.16 -0.05 -0.27 -0.04 0.93 0.73 3ndnD1 LEU 155 HD23 0.12 0.02 -0.11 -0.04 0.89 0.88 3ndnD1 SER 156 H 0.04 0.29 -0.45 -0.55 8.46 7.80 3ndnD1 SER 156 HA 0.03 0.11 0.66 -0.75 4.49 4.54 3ndnD1 SER 156 HB2 0.02 -0.09 0.06 -0.04 3.95 3.89 3ndnD1 SER 156 HB3 0.02 -0.02 0.08 -0.04 3.93 3.97 3ndnD1 VAL 157 H 0.03 0.16 -0.16 -0.55 8.24 7.71 3ndnD1 VAL 157 HA 0.02 0.09 0.72 -0.75 4.13 4.20 3ndnD1 VAL 157 HB 0.02 0.07 0.06 -0.04 2.12 2.22 3ndnD1 VAL 157 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 3ndnD1 VAL 157 HG23 0.01 -0.03 -0.01 -0.04 0.95 0.88 3ndnD1 PRO 158 HA 0.02 0.18 0.48 -0.51 4.44 4.61 3ndnD1 PRO 158 HB2 0.01 -0.06 0.09 -0.04 2.28 2.28 3ndnD1 PRO 158 HB3 0.02 0.07 0.08 -0.04 2.02 2.14 3ndnD1 PRO 158 HG2 0.01 -0.05 0.10 -0.04 2.03 2.05 3ndnD1 PRO 158 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 3ndnD1 PRO 158 HD2 0.01 0.00 0.21 -0.04 3.68 3.87 3ndnD1 PRO 158 HD3 0.01 0.22 0.23 -0.04 3.65 4.08 3ndnD1 THR 159 H 0.03 0.55 0.27 -0.55 8.28 8.59 3ndnD1 THR 159 HA 0.02 0.06 0.86 -0.75 4.39 4.58 3ndnD1 THR 159 HB 0.05 -0.02 -0.01 -0.04 4.32 4.30 3ndnD1 THR 159 HG23 0.05 -0.06 -0.13 -0.04 1.22 1.05 3ndnD1 GLN 160 H 0.02 0.36 0.33 -0.55 8.47 8.64 3ndnD1 GLN 160 HA 0.02 0.25 0.84 -0.75 4.36 4.72 3ndnD1 GLN 160 HB2 0.01 -0.02 0.24 -0.04 2.15 2.35 3ndnD1 GLN 160 HB3 0.01 0.09 0.07 -0.04 2.02 2.15 3ndnD1 GLN 160 HG2 0.01 -0.01 0.09 -0.04 2.40 2.45 3ndnD1 GLN 160 HG3 0.01 0.05 0.07 -0.04 2.39 2.48 3ndnD1 GLN 160 HE21 0.01 0.04 -0.19 -0.04 6.97 6.80 3ndnD1 GLN 160 HE22 0.01 0.05 -0.13 -0.04 7.69 7.58 3ndnD1 ALA 161 H 0.03 0.35 0.32 -0.55 8.40 8.56 3ndnD1 ALA 161 HA 0.03 0.20 0.90 -0.75 4.34 4.72 3ndnD1 ALA 161 HB3 0.03 0.00 -0.07 -0.04 1.41 1.33 3ndnD1 VAL 162 H 0.06 0.68 0.35 -0.55 8.24 8.78 3ndnD1 VAL 162 HA 0.20 0.34 0.87 -0.75 4.13 4.78 3ndnD1 VAL 162 HB 0.06 -0.04 -0.03 -0.04 2.12 2.07 3ndnD1 VAL 162 HG13 0.21 -0.02 -0.21 -0.04 0.97 0.91 3ndnD1 VAL 162 HG23 0.16 0.02 -0.15 -0.04 0.95 0.93 3ndnD1 PHE 163 H 0.36 0.48 0.28 -0.55 8.34 8.91 3ndnD1 PHE 163 HA -0.05 0.36 1.01 -0.75 4.62 5.20 3ndnD1 PHE 163 HB2 0.03 0.04 -0.15 -0.04 3.15 3.04 3ndnD1 PHE 163 HB3 0.10 -0.02 0.02 -0.04 3.06 3.11 3ndnD1 PHE 163 HD2 0.06 0.04 -0.12 -0.04 7.28 7.22 3ndnD1 PHE 163 HE2 0.08 -0.07 -0.15 -0.04 7.38 7.20 3ndnD1 PHE 163 HZ 0.09 -0.12 -0.09 -0.04 7.32 7.15 3ndnD1 PHE 164 H -0.85 0.50 0.32 -0.55 8.34 7.75 3ndnD1 PHE 164 HA -0.18 0.05 0.42 -0.75 4.62 4.16 3ndnD1 PHE 164 HB2 0.08 0.01 0.09 -0.04 3.15 3.29 3ndnD1 PHE 164 HB3 0.28 0.03 -0.00 -0.04 3.06 3.33 3ndnD1 PHE 164 HD2 -0.09 0.02 -0.46 -0.04 7.28 6.72 3ndnD1 PHE 164 HE2 -0.25 0.03 -0.22 -0.04 7.38 6.90 3ndnD1 PHE 164 HZ -0.24 0.02 -0.16 -0.04 7.32 6.90 3ndnD1 GLU 165 H 0.12 0.19 0.14 -0.55 8.60 8.51 3ndnD1 GLU 165 HA -0.11 0.26 0.95 -0.75 4.29 4.64 3ndnD1 GLU 165 HB2 0.08 0.03 0.07 -0.04 2.09 2.23 3ndnD1 GLU 165 HB3 0.04 0.11 0.02 -0.04 1.99 2.11 3ndnD1 GLU 165 HG2 0.01 -0.00 0.04 -0.04 2.34 2.35 3ndnD1 GLU 165 HG3 -0.10 -0.04 -0.15 -0.04 2.34 2.00 3ndnD1 THR 166 H 0.01 0.34 0.11 -0.55 8.28 8.19 3ndnD1 THR 166 HA -0.04 0.02 0.36 -0.75 4.39 3.97 3ndnD1 THR 166 HB 0.09 0.01 -0.10 -0.04 4.32 4.28 3ndnD1 THR 166 HG23 0.11 0.03 -0.07 -0.04 1.22 1.26 3ndnD1 PRO 167 HA -0.17 0.13 0.29 -0.51 4.44 4.18 3ndnD1 PRO 167 HB2 -1.15 0.08 -0.07 -0.04 2.28 1.10 3ndnD1 PRO 167 HB3 -0.31 0.08 -0.07 -0.04 2.02 1.68 3ndnD1 PRO 167 HG2 -0.45 0.12 0.06 -0.04 2.03 1.72 3ndnD1 PRO 167 HG3 -0.22 0.03 0.01 -0.04 2.03 1.81 3ndnD1 PRO 167 HD2 -0.39 -0.02 0.24 -0.04 3.68 3.48 3ndnD1 PRO 167 HD3 -0.10 0.18 0.15 -0.04 3.65 3.84 3ndnD1 SER 168 H -0.09 0.57 0.13 -0.55 8.46 8.53 3ndnD1 SER 168 HA 0.02 0.12 0.56 -0.75 4.49 4.44 3ndnD1 SER 168 HB2 0.07 0.08 0.07 -0.04 3.95 4.13 3ndnD1 SER 168 HB3 0.03 0.11 0.10 -0.04 3.93 4.13 3ndnD1 ASN 169 H 0.15 0.28 0.00 -0.55 8.53 8.42 3ndnD1 ASN 169 HA 0.21 0.16 0.68 -0.75 4.76 5.05 3ndnD1 ASN 169 HB2 0.37 0.07 -0.27 -0.04 2.88 3.00 3ndnD1 ASN 169 HB3 0.31 -0.06 -0.01 -0.04 2.79 2.99 3ndnD1 ASN 169 HD21 0.26 0.03 -0.08 -0.04 7.03 7.19 3ndnD1 ASN 169 HD22 0.62 0.03 -0.10 -0.04 7.74 8.25 3ndnD1 PRO 170 HA 0.19 0.10 0.27 -0.51 4.44 4.49 3ndnD1 PRO 170 HB2 0.06 0.09 -0.09 -0.04 2.28 2.31 3ndnD1 PRO 170 HB3 0.07 0.01 -0.02 -0.04 2.02 2.04 3ndnD1 PRO 170 HG2 -0.10 0.08 -0.10 -0.04 2.03 1.88 3ndnD1 PRO 170 HG3 -0.19 -0.01 -0.03 -0.04 2.03 1.76 3ndnD1 PRO 170 HD2 -0.19 0.04 0.00 -0.04 3.68 3.48 3ndnD1 PRO 170 HD3 -0.29 0.18 0.46 -0.04 3.65 3.95 3ndnD1 MET 171 H 0.03 0.11 -0.17 -0.55 8.47 7.89 3ndnD1 MET 171 HA 0.10 0.17 0.25 -0.75 4.52 4.29 3ndnD1 MET 171 HB2 -0.00 -0.12 -0.06 -0.04 2.15 1.93 3ndnD1 MET 171 HB3 -0.04 0.09 0.02 -0.04 2.03 2.06 3ndnD1 MET 171 HG2 -0.04 -0.11 -0.10 -0.04 2.63 2.34 3ndnD1 MET 171 HG3 -0.03 0.20 -0.10 -0.04 2.56 2.59 3ndnD1 MET 171 HE3 -0.08 0.09 -0.03 -0.04 2.10 2.04 3ndnD1 GLN 172 H 0.06 0.01 -0.61 -0.55 8.47 7.38 3ndnD1 GLN 172 HA -0.07 0.23 0.23 -0.75 4.36 3.99 3ndnD1 GLN 172 HB2 0.20 0.09 -0.15 -0.04 2.15 2.24 3ndnD1 GLN 172 HB3 0.09 -0.04 0.08 -0.04 2.02 2.11 3ndnD1 GLN 172 HG2 0.22 0.06 -0.09 -0.04 2.40 2.54 3ndnD1 GLN 172 HG3 0.23 0.21 -0.32 -0.04 2.39 2.47 3ndnD1 GLN 172 HE21 0.41 0.21 -0.11 -0.04 6.97 7.44 3ndnD1 GLN 172 HE22 0.34 -0.04 -0.11 -0.04 7.69 7.83 3ndnD1 SER 173 H 0.01 -0.05 -0.24 -0.55 8.46 7.63 3ndnD1 SER 173 HA 0.10 0.19 0.76 -0.75 4.49 4.78 3ndnD1 SER 173 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 3ndnD1 SER 173 HB3 -0.01 0.09 0.00 -0.04 3.93 3.98 3ndnD1 LEU 174 H 0.05 0.17 0.14 -0.55 8.37 8.18 3ndnD1 LEU 174 HA -0.04 0.11 0.79 -0.75 4.35 4.46 3ndnD1 LEU 174 HB2 -0.02 -0.03 -0.07 -0.04 1.64 1.48 3ndnD1 LEU 174 HB3 -0.05 0.08 -0.03 -0.04 1.64 1.60 3ndnD1 LEU 174 HG -0.02 -0.03 -0.02 -0.04 1.64 1.53 3ndnD1 LEU 174 HD13 -0.13 0.02 -0.07 -0.04 0.93 0.71 3ndnD1 LEU 174 HD23 -0.13 0.01 -0.24 -0.04 0.89 0.49 3ndnD1 VAL 175 H -0.05 0.20 0.11 -0.55 8.24 7.95 3ndnD1 VAL 175 HA -0.08 0.24 0.71 -0.75 4.13 4.24 3ndnD1 VAL 175 HB -0.36 -0.02 -0.10 -0.04 2.12 1.60 3ndnD1 VAL 175 HG13 -0.85 0.06 -0.16 -0.04 0.97 -0.02 3ndnD1 VAL 175 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.72 3ndnD1 ASP 176 H -0.17 0.21 0.03 -0.55 8.40 7.92 3ndnD1 ASP 176 HA -0.11 0.13 0.61 -0.75 4.63 4.50 3ndnD1 ASP 176 HB2 -0.09 0.07 0.08 -0.04 2.71 2.73 3ndnD1 ASP 176 HB3 -0.16 -0.04 0.16 -0.04 2.70 2.62 3ndnD1 ILE 177 H -0.09 0.28 0.13 -0.55 8.25 8.02 3ndnD1 ILE 177 HA -0.08 0.04 0.14 -0.75 4.18 3.53 3ndnD1 ILE 177 HB -0.03 0.01 0.12 -0.04 1.89 1.95 3ndnD1 ILE 177 HG12 0.21 -0.04 -0.08 -0.04 1.49 1.54 3ndnD1 ILE 177 HG13 0.02 0.07 0.02 -0.04 1.21 1.27 3ndnD1 ILE 177 HG23 -0.01 0.03 -0.16 -0.04 0.93 0.74 3ndnD1 ILE 177 HD13 -0.00 0.03 -0.05 -0.04 0.88 0.81 3ndnD1 ALA 178 H -0.08 0.10 -0.03 -0.55 8.40 7.84 3ndnD1 ALA 178 HA -0.08 0.26 0.41 -0.75 4.34 4.17 3ndnD1 ALA 178 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 3ndnD1 ALA 179 H -0.12 0.02 -0.24 -0.55 8.40 7.51 3ndnD1 ALA 179 HA -0.10 0.11 0.44 -0.75 4.34 4.04 3ndnD1 ALA 179 HB3 -0.11 0.01 0.04 -0.04 1.41 1.30 3ndnD1 VAL 180 H -0.32 0.52 -0.13 -0.55 8.24 7.76 3ndnD1 VAL 180 HA -0.45 0.02 0.39 -0.75 4.13 3.33 3ndnD1 VAL 180 HB -0.66 0.12 0.02 -0.04 2.12 1.57 3ndnD1 VAL 180 HG13 -1.04 -0.01 -0.22 -0.04 0.97 -0.34 3ndnD1 VAL 180 HG23 -1.35 -0.03 -0.04 -0.04 0.95 -0.50 3ndnD1 THR 181 H -0.22 0.54 -0.21 -0.55 8.28 7.83 3ndnD1 THR 181 HA -0.32 -0.03 0.32 -0.75 4.39 3.60 3ndnD1 THR 181 HB -0.15 0.16 0.14 -0.04 4.32 4.42 3ndnD1 THR 181 HG23 -0.31 -0.01 -0.15 -0.04 1.22 0.71 3ndnD1 GLU 182 H -0.15 0.40 -0.19 -0.55 8.60 8.12 3ndnD1 GLU 182 HA -0.05 0.05 0.47 -0.75 4.29 4.00 3ndnD1 LEU 183 H -0.11 0.36 -0.17 -0.55 8.37 7.90 3ndnD1 LEU 183 HA -0.01 0.04 0.35 -0.75 4.35 3.98 3ndnD1 LEU 183 HB2 -0.08 0.08 0.05 -0.04 1.64 1.64 3ndnD1 LEU 183 HB3 0.02 0.03 -0.09 -0.04 1.64 1.55 3ndnD1 LEU 183 HG -0.06 0.10 0.04 -0.04 1.64 1.69 3ndnD1 LEU 183 HD13 0.01 -0.05 -0.10 -0.04 0.93 0.75 3ndnD1 LEU 183 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 3ndnD1 ALA 184 H -0.14 0.43 -0.25 -0.55 8.40 7.89 3ndnD1 ALA 184 HA 0.01 0.09 0.43 -0.75 4.34 4.12 3ndnD1 ALA 184 HB3 -0.11 -0.00 -0.07 -0.04 1.41 1.19 3ndnD1 HIS 185 H -0.11 0.54 -0.09 -0.55 8.41 8.20 3ndnD1 HIS 185 HA -0.01 0.13 0.44 -0.75 4.63 4.43 3ndnD1 HIS 185 HB2 -0.02 0.08 0.17 -0.04 3.26 3.46 3ndnD1 HIS 185 HB3 -0.01 -0.07 0.09 -0.04 3.20 3.17 3ndnD1 HIS 185 HD2 -0.02 0.31 0.04 -0.04 6.97 7.25 3ndnD1 HIS 185 HE1 -0.02 0.20 0.09 -0.04 7.75 7.98 3ndnD1 ALA 186 H 0.05 0.31 -0.43 -0.55 8.40 7.78 3ndnD1 ALA 186 HA 0.04 0.03 0.48 -0.75 4.34 4.13 3ndnD1 ALA 186 HB3 0.02 0.02 0.08 -0.04 1.41 1.50 3ndnD1 ALA 187 H 0.05 0.34 -0.45 -0.55 8.40 7.80 3ndnD1 ALA 187 HA 0.03 0.15 0.81 -0.75 4.34 4.58 3ndnD1 ALA 187 HB3 0.04 0.06 0.13 -0.04 1.41 1.60 3ndnD1 GLY 188 H 0.05 0.31 -0.32 -0.55 8.43 7.93 3ndnD1 GLY 188 HA2 0.03 -0.00 0.33 -0.51 4.01 3.85 3ndnD1 GLY 188 HA3 0.02 0.01 0.53 -0.51 4.01 4.07 3ndnD1 ALA 189 H 0.07 0.32 -0.11 -0.55 8.40 8.13 3ndnD1 ALA 189 HA 0.04 0.28 0.47 -0.75 4.34 4.38 3ndnD1 ALA 189 HB3 0.05 -0.04 -0.32 -0.04 1.41 1.06 3ndnD1 LYS 190 H 0.02 0.52 0.17 -0.55 8.42 8.58 3ndnD1 LYS 190 HA 0.06 0.12 0.85 -0.75 4.32 4.59 3ndnD1 LYS 190 HB2 -0.05 0.07 0.19 -0.04 1.87 2.04 3ndnD1 LYS 190 HB3 -0.10 -0.09 0.01 -0.04 1.79 1.57 3ndnD1 LYS 190 HG2 -0.02 0.14 -0.01 -0.04 1.46 1.53 3ndnD1 LYS 190 HG3 -0.08 -0.02 0.05 -0.04 1.46 1.36 3ndnD1 LYS 190 HD2 -0.09 -0.09 0.04 -0.04 1.69 1.51 3ndnD1 LYS 190 HD3 -0.02 0.08 0.00 -0.04 1.68 1.70 3ndnD1 LYS 190 HE2 -0.05 -0.04 0.01 -0.04 2.99 2.87 3ndnD1 LYS 190 HE3 -0.06 -0.06 0.01 -0.04 2.99 2.84 3ndnD1 VAL 191 H 0.02 0.13 0.20 -0.55 8.24 8.04 3ndnD1 VAL 191 HA -0.03 0.19 0.73 -0.75 4.13 4.27 3ndnD1 VAL 191 HB -0.09 -0.19 0.21 -0.04 2.12 2.00 3ndnD1 VAL 191 HG13 -0.13 -0.00 -0.21 -0.04 0.97 0.59 3ndnD1 VAL 191 HG23 -0.15 0.04 -0.10 -0.04 0.95 0.69 3ndnD1 VAL 192 H -0.04 0.88 0.41 -0.55 8.24 8.94 3ndnD1 VAL 192 HA -0.11 0.25 0.99 -0.75 4.13 4.51 3ndnD1 VAL 192 HB 0.24 -0.00 0.16 -0.04 2.12 2.48 3ndnD1 VAL 192 HG13 0.15 -0.04 -0.26 -0.04 0.97 0.78 3ndnD1 VAL 192 HG23 0.02 0.02 -0.18 -0.04 0.95 0.76 3ndnD1 LEU 193 H -0.28 0.71 0.32 -0.55 8.37 8.57 3ndnD1 LEU 193 HA -0.75 0.20 1.02 -0.75 4.35 4.07 3ndnD1 LEU 193 HB2 -0.53 0.00 -0.02 -0.04 1.64 1.05 3ndnD1 LEU 193 HB3 -0.37 0.03 0.17 -0.04 1.64 1.43 3ndnD1 LEU 193 HG -0.29 -0.09 -0.54 -0.04 1.64 0.67 3ndnD1 LEU 193 HD13 -0.29 0.03 -0.05 -0.04 0.93 0.58 3ndnD1 LEU 193 HD23 -0.20 0.00 -0.09 -0.04 0.89 0.56 3ndnD1 ASP 194 H -0.49 0.54 0.30 -0.55 8.40 8.20 3ndnD1 ASP 194 HA -0.14 0.12 0.86 -0.75 4.63 4.72 3ndnD1 ASP 194 HB2 0.03 0.03 0.03 -0.04 2.71 2.76 3ndnD1 ASP 194 HB3 -0.24 0.06 0.17 -0.04 2.70 2.64 3ndnD1 ASN 195 H -0.30 0.51 0.25 -0.55 8.53 8.44 3ndnD1 ASN 195 HA -0.06 0.23 0.77 -0.75 4.76 4.94 3ndnD1 ASN 195 HB2 -0.28 0.01 -0.08 -0.04 2.88 2.49 3ndnD1 ASN 195 HB3 -0.44 0.02 0.04 -0.04 2.79 2.36 3ndnD1 ASN 195 HD21 0.09 0.39 -0.00 -0.04 7.03 7.46 3ndnD1 ASN 195 HD22 0.20 -0.09 -0.11 -0.04 7.74 7.71 3ndnD1 VAL 196 H 0.03 0.10 -0.14 -0.55 8.24 7.67 3ndnD1 VAL 196 HA 0.23 0.11 0.38 -0.75 4.13 4.10 3ndnD1 VAL 196 HB 0.06 -0.00 0.07 -0.04 2.12 2.21 3ndnD1 VAL 196 HG13 0.08 0.04 -0.05 -0.04 0.97 0.99 3ndnD1 VAL 196 HG23 0.07 -0.06 0.11 -0.04 0.95 1.03 3ndnD1 PHE 197 H 0.24 0.08 -0.08 -0.55 8.34 8.02 3ndnD1 PHE 197 HA 0.10 0.03 0.37 -0.75 4.62 4.36 3ndnD1 PHE 197 HB2 0.07 -0.08 0.02 -0.04 3.15 3.11 3ndnD1 PHE 197 HB3 0.04 0.08 -0.02 -0.04 3.06 3.12 3ndnD1 PHE 197 HD2 0.06 -0.02 -0.26 -0.04 7.28 7.01 3ndnD1 PHE 197 HE2 0.07 0.09 0.02 -0.04 7.38 7.51 3ndnD1 PHE 197 HZ 0.12 0.07 0.03 -0.04 7.32 7.49 3ndnD1 ALA 198 H 0.20 0.06 -0.34 -0.55 8.40 7.78 3ndnD1 ALA 198 HA 0.13 0.10 0.47 -0.75 4.34 4.28 3ndnD1 ALA 198 HB3 0.09 0.01 0.02 -0.04 1.41 1.50 3ndnD1 THR 199 H 0.10 0.22 -0.10 -0.55 8.28 7.95 3ndnD1 THR 199 HA 0.10 0.05 0.36 -0.75 4.39 4.15 3ndnD1 THR 199 HB -0.09 -0.01 0.16 -0.04 4.32 4.34 3ndnD1 THR 199 HG23 -0.40 0.02 -0.20 -0.04 1.22 0.60 3ndnD1 PRO 200 HA 0.15 0.17 0.51 -0.51 4.44 4.76 3ndnD1 PRO 200 HB2 -0.05 0.06 -0.11 -0.04 2.28 2.14 3ndnD1 PRO 200 HB3 0.01 0.06 0.02 -0.04 2.02 2.07 3ndnD1 PRO 200 HG2 -0.27 0.05 0.02 -0.04 2.03 1.79 3ndnD1 PRO 200 HG3 -0.65 0.00 0.02 -0.04 2.03 1.36 3ndnD1 PRO 200 HD2 -0.12 0.11 0.17 -0.04 3.68 3.79 3ndnD1 PRO 200 HD3 -0.23 0.07 0.15 -0.04 3.65 3.59 3ndnD1 LEU 201 H -0.03 0.03 -0.40 -0.55 8.37 7.42 3ndnD1 LEU 201 HA -0.01 0.17 0.35 -0.75 4.35 4.11 3ndnD1 LEU 201 HB2 -0.04 -0.01 0.01 -0.04 1.64 1.55 3ndnD1 LEU 201 HB3 -0.03 0.02 -0.06 -0.04 1.64 1.53 3ndnD1 LEU 201 HG -0.02 0.01 -0.03 -0.04 1.64 1.56 3ndnD1 LEU 201 HD13 -0.03 0.02 -0.18 -0.04 0.93 0.70 3ndnD1 LEU 201 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.67 3ndnD1 LEU 202 H -0.01 0.28 -0.23 -0.55 8.37 7.86 3ndnD1 LEU 202 HA -0.03 0.18 0.95 -0.75 4.35 4.69 3ndnD1 LEU 202 HB2 -0.03 0.22 0.08 -0.04 1.64 1.87 3ndnD1 LEU 202 HB3 -0.08 -0.12 0.15 -0.04 1.64 1.55 3ndnD1 LEU 202 HG -0.07 -0.01 -0.08 -0.04 1.64 1.44 3ndnD1 LEU 202 HD13 -0.08 -0.00 -0.09 -0.04 0.93 0.72 3ndnD1 LEU 202 HD23 -0.07 0.02 -0.24 -0.04 0.89 0.56 3ndnD1 GLN 203 H 0.02 0.30 -0.17 -0.55 8.47 8.07 3ndnD1 GLN 203 HA 0.00 0.22 0.72 -0.75 4.36 4.54 3ndnD1 GLN 203 HB2 0.01 0.02 -0.17 -0.04 2.15 1.97 3ndnD1 GLN 203 HB3 0.02 -0.06 0.02 -0.04 2.02 1.96 3ndnD1 GLN 203 HG2 -0.02 -0.12 -0.22 -0.04 2.40 2.00 3ndnD1 GLN 203 HG3 -0.01 0.32 0.09 -0.04 2.39 2.75 3ndnD1 GLN 203 HE21 -0.00 0.23 0.04 -0.04 6.97 7.20 3ndnD1 GLN 203 HE22 -0.01 -0.10 -0.04 -0.04 7.69 7.49 3ndnD1 GLN 204 H 0.01 0.28 0.09 -0.55 8.47 8.30 3ndnD1 GLN 204 HA 0.04 0.14 1.03 -0.75 4.36 4.82 3ndnD1 GLN 204 HB2 0.03 0.01 0.12 -0.04 2.15 2.26 3ndnD1 GLN 204 HB3 0.06 -0.03 0.03 -0.04 2.02 2.04 3ndnD1 GLN 204 HG2 0.07 0.09 0.05 -0.04 2.40 2.57 3ndnD1 GLN 204 HG3 0.04 0.01 -0.30 -0.04 2.39 2.10 3ndnD1 GLN 204 HE21 0.03 -0.07 -0.00 -0.04 6.97 6.88 3ndnD1 GLN 204 HE22 0.04 0.14 0.02 -0.04 7.69 7.86 3ndnD1 GLY 205 H -0.06 0.19 0.11 -0.55 8.43 8.11 3ndnD1 GLY 205 HA2 -0.09 0.09 0.38 -0.51 4.01 3.87 3ndnD1 GLY 205 HA3 -0.23 0.02 0.24 -0.51 4.01 3.52 3ndnD1 PHE 206 H 0.01 0.13 -0.03 -0.55 8.34 7.90 3ndnD1 PHE 206 HA -0.00 0.13 0.36 -0.75 4.62 4.35 3ndnD1 PHE 206 HB2 0.01 0.11 0.06 -0.04 3.15 3.28 3ndnD1 PHE 206 HB3 0.00 0.05 -0.01 -0.04 3.06 3.06 3ndnD1 PHE 206 HD2 0.01 0.12 -0.08 -0.04 7.28 7.29 3ndnD1 PHE 206 HE2 0.02 0.04 -0.17 -0.04 7.38 7.24 3ndnD1 PHE 206 HZ 0.03 0.05 -0.32 -0.04 7.32 7.03 3ndnD1 PRO 207 HA 0.06 0.09 0.48 -0.51 4.44 4.57 3ndnD1 PRO 207 HB2 0.03 0.07 -0.04 -0.04 2.28 2.30 3ndnD1 PRO 207 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 3ndnD1 PRO 207 HG2 0.05 0.06 0.01 -0.04 2.03 2.11 3ndnD1 PRO 207 HG3 0.06 0.06 0.03 -0.04 2.03 2.15 3ndnD1 PRO 207 HD2 0.08 0.09 -0.35 -0.04 3.68 3.45 3ndnD1 PRO 207 HD3 0.18 0.13 0.04 -0.04 3.65 3.96 3ndnD1 LEU 208 H 0.01 0.30 -0.61 -0.55 8.37 7.52 3ndnD1 LEU 208 HA 0.00 0.18 0.77 -0.75 4.35 4.55 3ndnD1 LEU 208 HB2 -0.04 0.04 0.05 -0.04 1.64 1.65 3ndnD1 LEU 208 HB3 -0.03 -0.14 0.11 -0.04 1.64 1.54 3ndnD1 LEU 208 HG -0.01 0.09 -0.06 -0.04 1.64 1.62 3ndnD1 LEU 208 HD13 -0.03 -0.04 0.02 -0.04 0.93 0.84 3ndnD1 LEU 208 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.78 3ndnD1 GLY 209 H 0.05 0.50 -0.21 -0.55 8.43 8.22 3ndnD1 GLY 209 HA2 0.10 0.04 0.26 -0.51 4.01 3.90 3ndnD1 GLY 209 HA3 0.09 0.08 0.51 -0.51 4.01 4.18 3ndnD1 VAL 210 H -0.05 0.25 -0.16 -0.55 8.24 7.74 3ndnD1 VAL 210 HA -0.08 -0.01 0.41 -0.75 4.13 3.70 3ndnD1 VAL 210 HB -0.34 -0.03 -0.28 -0.04 2.12 1.43 3ndnD1 VAL 210 HG13 -0.33 -0.03 -0.21 -0.04 0.97 0.36 3ndnD1 VAL 210 HG23 -0.17 -0.00 -0.08 -0.04 0.95 0.66 3ndnD1 ASP 211 H -0.04 0.12 0.33 -0.55 8.40 8.26 3ndnD1 ASP 211 HA 0.09 0.14 0.70 -0.75 4.63 4.81 3ndnD1 ASP 211 HB2 -0.05 0.00 0.21 -0.04 2.71 2.83 3ndnD1 ASP 211 HB3 -0.07 -0.05 0.11 -0.04 2.70 2.65 3ndnD1 VAL 212 H -0.14 0.36 0.20 -0.55 8.24 8.12 3ndnD1 VAL 212 HA 0.08 0.33 0.99 -0.75 4.13 4.77 3ndnD1 VAL 212 HB -0.08 -0.04 0.06 -0.04 2.12 2.03 3ndnD1 VAL 212 HG13 0.12 -0.02 -0.19 -0.04 0.97 0.83 3ndnD1 VAL 212 HG23 -0.34 -0.01 -0.24 -0.04 0.95 0.31 3ndnD1 VAL 213 H 0.06 0.65 0.34 -0.55 8.24 8.74 3ndnD1 VAL 213 HA -0.24 0.25 1.04 -0.75 4.13 4.43 3ndnD1 VAL 213 HB -0.05 -0.01 0.10 -0.04 2.12 2.11 3ndnD1 VAL 213 HG13 -0.42 0.00 -0.06 -0.04 0.97 0.45 3ndnD1 VAL 213 HG23 -0.71 -0.01 -0.14 -0.04 0.95 0.05 3ndnD1 VAL 214 H -0.19 0.55 0.33 -0.55 8.24 8.38 3ndnD1 VAL 214 HA 0.02 0.33 1.14 -0.75 4.13 4.86 3ndnD1 VAL 214 HB 0.08 -0.06 -0.00 -0.04 2.12 2.10 3ndnD1 VAL 214 HG13 0.09 0.03 -0.18 -0.04 0.97 0.87 3ndnD1 VAL 214 HG23 0.10 -0.02 -0.12 -0.04 0.95 0.86 3ndnD1 TYR 215 H 0.17 0.56 0.36 -0.55 8.29 8.83 3ndnD1 TYR 215 HA 0.06 0.10 0.99 -0.75 4.56 4.96 3ndnD1 TYR 215 HB2 0.10 -0.01 -0.05 -0.04 3.06 3.07 3ndnD1 TYR 215 HB3 0.09 0.05 -0.21 -0.04 2.98 2.87 3ndnD1 TYR 215 HD2 0.06 -0.02 -0.16 -0.04 7.15 6.99 3ndnD1 TYR 215 HE2 0.04 0.09 -0.15 -0.04 6.85 6.79 3ndnD1 SER 216 H 0.19 0.20 0.18 -0.55 8.46 8.47 3ndnD1 SER 216 HA 0.13 0.11 1.05 -0.75 4.49 5.02 3ndnD1 SER 216 HB2 0.04 -0.07 0.21 -0.04 3.95 4.08 3ndnD1 SER 216 HB3 0.06 0.09 0.22 -0.04 3.93 4.25 3ndnD1 GLY 217 H 0.13 0.38 -0.18 -0.55 8.43 8.21 3ndnD1 GLY 217 HA2 0.10 0.14 0.52 -0.51 4.01 4.27 3ndnD1 GLY 217 HA3 0.08 0.05 0.09 -0.51 4.01 3.72 3ndnD1 THR 218 H 0.05 0.03 -0.15 -0.55 8.28 7.67 3ndnD1 THR 218 HA 0.01 0.29 0.35 -0.75 4.39 4.28 3ndnD1 THR 218 HB 0.03 -0.00 0.11 -0.04 4.32 4.42 3ndnD1 THR 218 HG23 0.03 0.07 0.04 -0.04 1.22 1.32 3ndnD1 HIS 220 HA -0.01 0.12 0.32 -0.75 4.63 4.30 3ndnD1 HIS 220 HB2 -0.01 -0.05 0.01 -0.04 3.26 3.17 3ndnD1 HIS 220 HB3 -0.01 0.02 -0.04 -0.04 3.20 3.12 3ndnD1 HIS 220 HD2 -0.02 0.04 -0.04 -0.04 6.97 6.91 3ndnD1 HIS 220 HE1 -0.10 -0.01 -0.00 -0.04 7.75 7.60 3ndnD1 ILE 221 H 0.08 0.13 0.05 -0.55 8.25 7.97 3ndnD1 ILE 221 HA 0.02 0.08 0.35 -0.75 4.18 3.88 3ndnD1 ILE 221 HB 0.06 -0.06 0.20 -0.04 1.89 2.05 3ndnD1 ILE 221 HG12 -0.05 0.05 -0.01 -0.04 1.49 1.44 3ndnD1 ILE 221 HG13 -0.01 -0.00 0.04 -0.04 1.21 1.20 3ndnD1 ILE 221 HG23 0.14 -0.00 -0.12 -0.04 0.93 0.90 3ndnD1 ILE 221 HD13 -0.08 -0.01 -0.12 -0.04 0.88 0.62 3ndnD1 ASP 222 H 0.00 0.43 -0.06 -0.55 8.40 8.23 3ndnD1 ASP 222 HA -0.06 0.06 0.51 -0.75 4.63 4.39 3ndnD1 ASP 222 HB2 -0.03 0.09 0.11 -0.04 2.71 2.84 3ndnD1 ASP 222 HB3 -0.02 0.05 0.11 -0.04 2.70 2.79 3ndnD1 GLY 223 H -0.03 0.15 -0.24 -0.55 8.43 7.76 3ndnD1 GLY 223 HA2 -0.05 0.25 0.34 -0.51 4.01 4.04 3ndnD1 GLY 223 HA3 -0.02 0.20 0.31 -0.51 4.01 3.99 3ndnD1 GLN 224 H -0.04 -0.07 -0.34 -0.55 8.47 7.47 3ndnD1 GLN 224 HA -0.03 0.02 0.87 -0.75 4.36 4.46 3ndnD1 GLN 224 HB2 -0.04 0.02 -0.06 -0.04 2.15 2.04 3ndnD1 GLN 224 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.06 3ndnD1 GLN 224 HG2 -0.03 -0.02 -0.07 -0.04 2.40 2.23 3ndnD1 GLN 224 HG3 -0.04 0.10 -0.40 -0.04 2.39 2.01 3ndnD1 GLN 224 HE21 -0.03 -0.00 -0.02 -0.04 6.97 6.88 3ndnD1 GLN 224 HE22 -0.03 -0.04 -0.01 -0.04 7.69 7.57 3ndnD1 GLY 225 H -0.03 0.08 0.05 -0.55 8.43 7.99 3ndnD1 GLY 225 HA2 -0.01 0.09 0.25 -0.51 4.01 3.83 3ndnD1 GLY 225 HA3 -0.01 0.09 0.30 -0.51 4.01 3.87 3ndnD1 ARG 226 H -0.00 -0.06 -0.12 -0.55 8.46 7.73 3ndnD1 ARG 226 HA 0.03 0.22 0.50 -0.75 4.34 4.34 3ndnD1 ARG 226 HB2 0.01 -0.06 0.03 -0.04 1.90 1.84 3ndnD1 ARG 226 HB3 0.07 -0.00 -0.06 -0.04 1.80 1.76 3ndnD1 ARG 226 HG2 0.03 0.03 -0.08 -0.04 1.67 1.61 3ndnD1 ARG 226 HG3 0.00 0.07 -0.29 -0.04 1.67 1.41 3ndnD1 ARG 226 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.13 3ndnD1 ARG 226 HD3 -0.01 0.04 -0.05 -0.04 3.22 3.16 3ndnD1 VAL 227 H 0.01 0.09 0.10 -0.55 8.24 7.90 3ndnD1 VAL 227 HA 0.06 0.23 0.89 -0.75 4.13 4.56 3ndnD1 VAL 227 HB 0.08 -0.01 0.14 -0.04 2.12 2.29 3ndnD1 VAL 227 HG13 0.17 0.00 -0.22 -0.04 0.97 0.88 3ndnD1 VAL 227 HG23 -0.02 -0.01 -0.16 -0.04 0.95 0.72 3ndnD1 LEU 228 H 0.04 0.17 0.19 -0.55 8.37 8.23 3ndnD1 LEU 228 HA 0.03 0.08 0.95 -0.75 4.35 4.65 3ndnD1 LEU 228 HB2 0.05 0.06 0.16 -0.04 1.64 1.87 3ndnD1 LEU 228 HB3 0.05 -0.04 0.17 -0.04 1.64 1.77 3ndnD1 LEU 228 HG 0.04 0.03 -0.02 -0.04 1.64 1.65 3ndnD1 LEU 228 HD13 0.04 0.00 -0.06 -0.04 0.93 0.87 3ndnD1 LEU 228 HD23 0.06 -0.02 0.04 -0.04 0.89 0.92 3ndnD1 GLY 229 H 0.04 0.08 0.23 -0.55 8.43 8.24 3ndnD1 GLY 229 HA2 0.03 0.29 0.17 -0.51 4.01 3.99 3ndnD1 GLY 229 HA3 -0.03 0.11 0.26 -0.51 4.01 3.84 3ndnD1 GLY 230 H 0.11 0.65 0.16 -0.55 8.43 8.80 3ndnD1 GLY 230 HA2 0.18 -0.05 0.52 -0.51 4.01 4.15 3ndnD1 GLY 230 HA3 0.15 0.10 0.12 -0.51 4.01 3.87 3ndnD1 ALA 231 H 0.22 0.47 0.34 -0.55 8.40 8.89 3ndnD1 ALA 231 HA 0.24 0.22 0.67 -0.75 4.34 4.72 3ndnD1 ALA 231 HB3 0.26 0.02 -0.10 -0.04 1.41 1.54 3ndnD1 ILE 232 H 0.21 0.66 0.30 -0.55 8.25 8.87 3ndnD1 ILE 232 HA 0.15 0.16 0.99 -0.75 4.18 4.73 3ndnD1 ILE 232 HB 0.14 0.00 0.12 -0.04 1.89 2.11 3ndnD1 ILE 232 HG12 0.11 0.05 -0.03 -0.04 1.49 1.58 3ndnD1 ILE 232 HG13 0.13 -0.14 -0.19 -0.04 1.21 0.96 3ndnD1 ILE 232 HG23 0.18 0.01 -0.17 -0.04 0.93 0.90 3ndnD1 ILE 232 HD13 0.00 0.02 -0.10 -0.04 0.88 0.76 3ndnD1 LEU 233 H 0.18 0.64 0.32 -0.55 8.37 8.97 3ndnD1 LEU 233 HA 0.18 0.27 1.15 -0.75 4.35 5.21 3ndnD1 LEU 233 HB2 0.34 -0.04 0.14 -0.04 1.64 2.04 3ndnD1 LEU 233 HB3 0.23 0.07 0.10 -0.04 1.64 1.99 3ndnD1 LEU 233 HG 0.15 -0.02 -0.24 -0.04 1.64 1.49 3ndnD1 LEU 233 HD13 0.30 -0.02 -0.22 -0.04 0.93 0.96 3ndnD1 LEU 233 HD23 0.11 0.01 -0.16 -0.04 0.89 0.81 3ndnD1 GLY 234 H 0.17 0.42 0.20 -0.55 8.43 8.67 3ndnD1 GLY 234 HA2 0.32 0.20 0.51 -0.51 4.01 4.53 3ndnD1 GLY 234 HA3 0.29 0.03 0.47 -0.51 4.01 4.29 3ndnD1 ASP 235 H 0.13 0.23 0.21 -0.55 8.40 8.43 3ndnD1 ASP 235 HA 0.02 0.13 0.56 -0.75 4.63 4.58 3ndnD1 ASP 235 HB2 0.11 -0.06 0.15 -0.04 2.71 2.87 3ndnD1 ASP 235 HB3 0.05 -0.11 0.07 -0.04 2.70 2.67 3ndnD1 ARG 236 H 0.02 0.21 0.16 -0.55 8.46 8.30 3ndnD1 ARG 236 HA 0.04 0.09 0.33 -0.75 4.34 4.05 3ndnD1 GLU 237 H 0.05 0.09 -0.14 -0.55 8.60 8.05 3ndnD1 GLU 237 HA 0.03 0.15 0.46 -0.75 4.29 4.18 3ndnD1 GLU 237 HB2 0.02 0.05 0.05 -0.04 2.09 2.17 3ndnD1 GLU 237 HB3 0.04 -0.04 0.09 -0.04 1.99 2.04 3ndnD1 GLU 237 HG2 0.04 0.02 -0.13 -0.04 2.34 2.22 3ndnD1 GLU 237 HG3 0.02 0.03 -0.02 -0.04 2.34 2.34 3ndnD1 TYR 238 H 0.18 0.05 -0.25 -0.55 8.29 7.73 3ndnD1 TYR 238 HA 0.01 0.13 0.53 -0.75 4.56 4.47 3ndnD1 TYR 238 HB2 0.02 0.04 0.07 -0.04 3.06 3.14 3ndnD1 TYR 238 HB3 0.03 0.02 0.09 -0.04 2.98 3.09 3ndnD1 TYR 238 HD2 0.03 -0.00 -0.08 -0.04 7.15 7.05 3ndnD1 TYR 238 HE2 0.02 0.03 -0.19 -0.04 6.85 6.67 3ndnD1 ILE 239 H 0.11 0.53 -0.16 -0.55 8.25 8.19 3ndnD1 ILE 239 HA -0.20 -0.00 0.29 -0.75 4.18 3.51 3ndnD1 ILE 239 HB 0.07 0.07 -0.03 -0.04 1.89 1.96 3ndnD1 ILE 239 HG12 0.20 0.11 -0.24 -0.04 1.49 1.52 3ndnD1 ILE 239 HG13 0.13 -0.04 -0.37 -0.04 1.21 0.88 3ndnD1 ILE 239 HG23 0.19 -0.01 -0.27 -0.04 0.93 0.80 3ndnD1 ILE 239 HD13 0.12 -0.02 -0.30 -0.04 0.88 0.64 3ndnD1 ASP 240 H 0.02 0.54 -0.15 -0.55 8.40 8.26 3ndnD1 ASP 240 HA 0.05 0.07 0.55 -0.75 4.63 4.55 3ndnD1 ASP 240 HB2 0.02 0.09 0.08 -0.04 2.71 2.85 3ndnD1 ASP 240 HB3 0.01 -0.02 0.10 -0.04 2.70 2.75 3ndnD1 GLY 241 H -0.04 0.14 -0.66 -0.55 8.43 7.32 3ndnD1 GLY 241 HA2 -0.02 0.12 0.70 -0.51 4.01 4.30 3ndnD1 GLY 241 HA3 -0.02 0.14 0.41 -0.51 4.01 4.03 3ndnD1 PRO 242 HA -0.07 0.03 0.40 -0.51 4.44 4.30 3ndnD1 PRO 242 HB2 -0.06 0.07 0.05 -0.04 2.28 2.29 3ndnD1 PRO 242 HB3 -0.02 0.07 0.15 -0.04 2.02 2.18 3ndnD1 PRO 242 HG2 -0.10 0.02 0.16 -0.04 2.03 2.07 3ndnD1 PRO 242 HG3 0.09 0.07 0.11 -0.04 2.03 2.26 3ndnD1 PRO 242 HD2 -0.02 0.18 0.35 -0.04 3.68 4.15 3ndnD1 PRO 242 HD3 0.00 0.10 0.20 -0.04 3.65 3.91 3ndnD1 VAL 243 H -0.33 0.45 -0.13 -0.55 8.24 7.68 3ndnD1 VAL 243 HA -0.27 0.06 0.47 -0.75 4.13 3.63 3ndnD1 VAL 243 HB -0.37 0.13 0.13 -0.04 2.12 1.97 3ndnD1 VAL 243 HG13 -0.34 -0.03 -0.19 -0.04 0.97 0.38 3ndnD1 VAL 243 HG23 -0.77 0.00 -0.12 -0.04 0.95 0.02 3ndnD1 GLN 244 H -0.18 0.40 -0.18 -0.55 8.47 7.97 3ndnD1 GLN 244 HA -0.37 -0.06 0.40 -0.75 4.36 3.58 3ndnD1 GLN 244 HB2 0.02 0.15 0.15 -0.04 2.15 2.43 3ndnD1 GLN 244 HB3 -0.05 0.18 -0.07 -0.04 2.02 2.04 3ndnD1 GLN 244 HG2 0.04 -0.14 0.07 -0.04 2.40 2.32 3ndnD1 GLN 244 HG3 0.32 -0.02 0.07 -0.04 2.39 2.73 3ndnD1 GLN 244 HE21 0.00 -0.01 0.05 -0.04 6.97 6.97 3ndnD1 GLN 244 HE22 0.08 -0.06 0.07 -0.04 7.69 7.74 3ndnD1 LYS 245 H -0.10 0.49 -0.39 -0.55 8.42 7.87 3ndnD1 LYS 245 HA -0.01 -0.01 0.35 -0.75 4.32 3.90 3ndnD1 LYS 245 HB2 -0.02 0.06 0.03 -0.04 1.87 1.90 3ndnD1 LYS 245 HB3 -0.04 0.12 0.08 -0.04 1.79 1.91 3ndnD1 LYS 245 HG2 0.06 -0.02 -0.20 -0.04 1.46 1.25 3ndnD1 LYS 245 HG3 0.12 -0.05 0.01 -0.04 1.46 1.50 3ndnD1 LYS 245 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.60 3ndnD1 LYS 245 HD3 -0.03 0.04 -0.04 -0.04 1.68 1.61 3ndnD1 LYS 245 HE2 -0.06 -0.00 -0.05 -0.04 2.99 2.83 3ndnD1 LYS 245 HE3 -0.07 -0.03 -0.03 -0.04 2.99 2.82 3ndnD1 LEU 246 H -0.11 0.49 -0.11 -0.55 8.37 8.09 3ndnD1 LEU 246 HA -0.01 0.02 0.51 -0.75 4.35 4.11 3ndnD1 LEU 246 HB2 -0.13 0.13 0.16 -0.04 1.64 1.76 3ndnD1 LEU 246 HB3 -0.06 -0.10 -0.02 -0.04 1.64 1.41 3ndnD1 LEU 246 HG -0.09 0.10 0.01 -0.04 1.64 1.63 3ndnD1 LEU 246 HD13 -0.15 0.02 -0.15 -0.04 0.93 0.60 3ndnD1 LEU 246 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 3ndnD1 MET 247 H -0.23 0.69 -0.07 -0.55 8.47 8.31 3ndnD1 MET 247 HA -0.09 -0.05 0.40 -0.75 4.52 4.03 3ndnD1 MET 247 HB2 -0.56 0.11 0.12 -0.04 2.15 1.78 3ndnD1 MET 247 HB3 -0.25 -0.00 -0.02 -0.04 2.03 1.72 3ndnD1 MET 247 HG2 -0.54 0.17 -0.07 -0.04 2.63 2.15 3ndnD1 MET 247 HG3 -1.38 -0.03 -0.09 -0.04 2.56 1.02 3ndnD1 MET 247 HE3 0.10 0.03 -0.05 -0.04 2.10 2.14 3ndnD1 ARG 248 H -0.17 0.70 -0.09 -0.55 8.46 8.35 3ndnD1 ARG 248 HA 0.06 0.00 0.33 -0.75 4.34 3.98 3ndnD1 ARG 248 HB2 -0.64 0.00 0.12 -0.04 1.90 1.34 3ndnD1 ARG 248 HB3 -0.65 0.00 0.00 -0.04 1.80 1.11 3ndnD1 ARG 248 HG2 -0.25 -0.11 0.02 -0.04 1.67 1.29 3ndnD1 ARG 248 HG3 -0.20 0.24 0.09 -0.04 1.67 1.77 3ndnD1 ARG 248 HD2 -0.40 0.03 -0.04 -0.04 3.22 2.77 3ndnD1 ARG 248 HD3 -1.00 -0.07 -0.01 -0.04 3.22 2.10 3ndnD1 HIS 249 H -0.09 0.43 -0.20 -0.55 8.41 8.01 3ndnD1 HIS 249 HA 0.04 0.16 0.67 -0.75 4.63 4.74 3ndnD1 HIS 249 HB2 -0.03 0.10 0.08 -0.04 3.26 3.38 3ndnD1 HIS 249 HB3 -0.01 -0.05 0.07 -0.04 3.20 3.17 3ndnD1 HIS 249 HD2 -0.06 0.18 0.10 -0.04 6.97 7.14 3ndnD1 HIS 249 HE1 -0.04 -0.02 -0.04 -0.04 7.75 7.61 3ndnD1 THR 250 H 0.05 0.62 0.08 -0.55 8.28 8.49 3ndnD1 THR 250 HA 0.07 0.17 0.95 -0.75 4.39 4.82 3ndnD1 THR 250 HB 0.07 -0.08 0.09 -0.04 4.32 4.35 3ndnD1 THR 250 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.17 3ndnD1 GLY 251 H 0.06 0.30 -0.10 -0.55 8.43 8.14 3ndnD1 GLY 251 HA2 0.09 0.20 0.30 -0.51 4.01 4.09 3ndnD1 GLY 251 HA3 0.09 -0.02 0.12 -0.51 4.01 3.69 3ndnD1 PRO 252 HA 0.07 0.15 0.70 -0.51 4.44 4.85 3ndnD1 PRO 252 HB2 0.09 -0.24 0.18 -0.04 2.28 2.28 3ndnD1 PRO 252 HB3 0.09 0.06 0.05 -0.04 2.02 2.18 3ndnD1 PRO 252 HG2 0.06 -0.01 0.03 -0.04 2.03 2.07 3ndnD1 PRO 252 HG3 0.09 0.04 -0.03 -0.04 2.03 2.09 3ndnD1 PRO 252 HD2 0.04 0.17 0.07 -0.04 3.68 3.92 3ndnD1 PRO 252 HD3 0.07 0.15 -0.37 -0.04 3.65 3.46 3ndnD1 ALA 253 H 0.08 0.47 -0.11 -0.55 8.40 8.30 3ndnD1 ALA 253 HA 0.13 0.10 0.15 -0.75 4.34 3.96 3ndnD1 ALA 253 HB3 0.08 0.06 0.00 -0.04 1.41 1.51 3ndnD1 MET 254 H 0.13 0.21 -0.05 -0.55 8.47 8.22 3ndnD1 MET 254 HA 0.06 0.06 0.52 -0.75 4.52 4.41 3ndnD1 MET 254 HB2 0.09 0.04 -0.20 -0.04 2.15 2.04 3ndnD1 MET 254 HB3 0.09 -0.01 -0.06 -0.04 2.03 2.00 3ndnD1 MET 254 HG2 -0.00 0.10 -0.31 -0.04 2.63 2.38 3ndnD1 MET 254 HG3 -0.02 0.02 0.00 -0.04 2.56 2.51 3ndnD1 MET 254 HE3 -0.22 0.01 0.06 -0.04 2.10 1.91 3ndnD1 SER 255 H 0.05 0.16 0.16 -0.55 8.46 8.29 3ndnD1 SER 255 HA 0.04 0.15 0.58 -0.75 4.49 4.51 3ndnD1 SER 255 HB2 0.06 0.17 0.15 -0.04 3.95 4.28 3ndnD1 SER 255 HB3 0.09 -0.01 0.21 -0.04 3.93 4.18 3ndnD1 ALA 256 H 0.04 0.26 0.15 -0.55 8.40 8.31 3ndnD1 ALA 256 HA 0.05 0.05 0.48 -0.75 4.34 4.17 3ndnD1 ALA 256 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 3ndnD1 PHE 257 H 0.18 0.11 -0.20 -0.55 8.34 7.88 3ndnD1 PHE 257 HA 0.05 0.12 0.47 -0.75 4.62 4.50 3ndnD1 PHE 257 HB2 -0.03 0.04 0.05 -0.04 3.15 3.17 3ndnD1 PHE 257 HB3 0.01 -0.03 0.05 -0.04 3.06 3.05 3ndnD1 PHE 257 HD2 -0.03 -0.02 -0.13 -0.04 7.28 7.07 3ndnD1 PHE 257 HE2 0.03 0.03 -0.06 -0.04 7.38 7.34 3ndnD1 PHE 257 HZ 0.15 0.05 -0.04 -0.04 7.32 7.43 3ndnD1 ASN 258 H 0.18 0.08 -0.20 -0.55 8.53 8.04 3ndnD1 ASN 258 HA -0.00 0.05 0.39 -0.75 4.76 4.44 3ndnD1 ASN 258 HB2 0.04 0.07 0.17 -0.04 2.88 3.11 3ndnD1 ASN 258 HB3 -0.03 0.09 0.04 -0.04 2.79 2.85 3ndnD1 ASN 258 HD21 0.08 -0.08 0.14 -0.04 7.03 7.14 3ndnD1 ASN 258 HD22 0.04 0.53 0.22 -0.04 7.74 8.49 3ndnD1 ALA 259 H -0.01 0.40 -0.31 -0.55 8.40 7.94 3ndnD1 ALA 259 HA -0.33 0.02 0.32 -0.75 4.34 3.60 3ndnD1 ALA 259 HB3 0.02 0.03 -0.06 -0.04 1.41 1.36 3ndnD1 TRP 260 H 0.11 0.35 -0.29 -0.55 7.97 7.59 3ndnD1 TRP 260 HA -0.08 0.08 0.45 -0.75 4.62 4.31 3ndnD1 TRP 260 HB2 -0.11 -0.03 0.06 -0.04 3.23 3.11 3ndnD1 TRP 260 HB3 -0.31 0.13 0.16 -0.04 3.23 3.16 3ndnD1 TRP 260 HD1 -0.06 0.07 -0.11 -0.04 7.22 7.08 3ndnD1 TRP 260 HE1 -0.06 0.05 -0.03 -0.04 10.20 10.12 3ndnD1 TRP 260 HE3 -0.69 0.05 -0.05 -0.04 7.59 6.86 3ndnD1 TRP 260 HZ2 -0.05 0.00 -0.04 -0.04 7.44 7.31 3ndnD1 TRP 260 HZ3 -0.19 -0.02 -0.04 -0.04 7.13 6.85 3ndnD1 TRP 260 HH2 -0.04 0.00 -0.03 -0.04 7.19 7.08 3ndnD1 VAL 261 H -0.14 0.38 -0.12 -0.55 8.24 7.80 3ndnD1 VAL 261 HA -0.64 0.05 0.41 -0.75 4.13 3.19 3ndnD1 VAL 261 HB -0.18 0.09 0.12 -0.04 2.12 2.11 3ndnD1 VAL 261 HG13 -0.14 -0.02 -0.11 -0.04 0.97 0.66 3ndnD1 VAL 261 HG23 -0.29 0.04 0.01 -0.04 0.95 0.66 3ndnD1 LEU 262 H -0.24 0.50 -0.19 -0.55 8.37 7.90 3ndnD1 LEU 262 HA -0.13 0.09 0.38 -0.75 4.35 3.94 3ndnD1 LEU 262 HB2 -0.67 0.04 0.02 -0.04 1.64 0.99 3ndnD1 LEU 262 HB3 -0.23 -0.04 -0.10 -0.04 1.64 1.23 3ndnD1 LEU 262 HG -0.22 0.17 -0.04 -0.04 1.64 1.51 3ndnD1 LEU 262 HD13 -0.36 -0.04 -0.23 -0.04 0.93 0.26 3ndnD1 LEU 262 HD23 -0.08 -0.01 -0.19 -0.04 0.89 0.56 3ndnD1 LEU 263 H -0.08 0.58 -0.08 -0.55 8.37 8.24 3ndnD1 LEU 263 HA 0.18 0.05 0.50 -0.75 4.35 4.32 3ndnD1 LEU 263 HB2 0.09 0.05 -0.01 -0.04 1.64 1.73 3ndnD1 LEU 263 HB3 0.20 -0.04 0.11 -0.04 1.64 1.87 3ndnD1 LEU 263 HG -0.09 0.11 0.15 -0.04 1.64 1.77 3ndnD1 LEU 263 HD13 -0.02 0.00 -0.23 -0.04 0.93 0.64 3ndnD1 LEU 263 HD23 0.13 -0.02 -0.09 -0.04 0.89 0.86 3ndnD1 LYS 264 H -0.29 0.40 -0.30 -0.55 8.42 7.68 3ndnD1 LYS 264 HA -0.17 0.10 0.59 -0.75 4.32 4.09 3ndnD1 LYS 264 HB2 -0.55 0.10 0.12 -0.04 1.87 1.50 3ndnD1 LYS 264 HB3 -0.34 -0.07 0.08 -0.04 1.79 1.43 3ndnD1 LYS 264 HG2 -0.69 0.18 0.08 -0.04 1.46 0.99 3ndnD1 LYS 264 HG3 -1.04 -0.08 0.01 -0.04 1.46 0.31 3ndnD1 LYS 264 HD2 -0.16 0.08 -0.01 -0.04 1.69 1.55 3ndnD1 LYS 264 HD3 -0.15 -0.07 0.02 -0.04 1.68 1.44 3ndnD1 LYS 264 HE2 -0.11 -0.04 0.02 -0.04 2.99 2.82 3ndnD1 LYS 264 HE3 -0.17 0.02 0.04 -0.04 2.99 2.84 3ndnD1 GLY 265 H -0.16 0.32 -0.15 -0.55 8.43 7.89 3ndnD1 GLY 265 HA2 -0.10 -0.04 0.48 -0.51 4.01 3.85 3ndnD1 GLY 265 HA3 -0.08 0.20 0.43 -0.51 4.01 4.05 3ndnD1 LEU 266 H -0.03 0.32 -0.39 -0.55 8.37 7.73 3ndnD1 LEU 266 HA -0.02 -0.04 0.46 -0.75 4.35 4.00 3ndnD1 LEU 266 HB2 0.00 0.28 0.13 -0.04 1.64 2.00 3ndnD1 LEU 266 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.59 3ndnD1 LEU 266 HG 0.12 0.15 0.01 -0.04 1.64 1.87 3ndnD1 LEU 266 HD13 -0.07 -0.02 -0.09 -0.04 0.93 0.71 3ndnD1 LEU 266 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.77 3ndnD1 GLU 267 H -0.05 0.36 -0.43 -0.55 8.60 7.93 3ndnD1 GLU 267 HA -0.03 0.17 0.20 -0.75 4.29 3.88 3ndnD1 GLU 267 HB2 -0.06 0.08 0.12 -0.04 2.09 2.19 3ndnD1 GLU 267 HB3 -0.04 -0.12 0.07 -0.04 1.99 1.86 3ndnD1 GLU 267 HG2 -0.03 0.17 0.23 -0.04 2.34 2.67 3ndnD1 GLU 267 HG3 -0.06 0.10 0.19 -0.04 2.34 2.53 3ndnD1 THR 268 H -0.04 0.38 -0.23 -0.55 8.28 7.84 3ndnD1 THR 268 HA -0.02 0.13 0.87 -0.75 4.39 4.62 3ndnD1 THR 268 HB -0.03 -0.11 0.13 -0.04 4.32 4.26 3ndnD1 THR 268 HG23 -0.04 0.00 -0.05 -0.04 1.22 1.08 3ndnD1 LEU 269 H -0.02 0.36 -0.26 -0.55 8.37 7.90 3ndnD1 LEU 269 HA 0.00 0.08 0.34 -0.75 4.35 4.02 3ndnD1 LEU 269 HB2 -0.02 0.16 0.14 -0.04 1.64 1.88 3ndnD1 LEU 269 HB3 -0.02 0.03 0.11 -0.04 1.64 1.71 3ndnD1 LEU 269 HG -0.02 -0.09 -0.17 -0.04 1.64 1.32 3ndnD1 LEU 269 HD13 0.02 -0.00 -0.14 -0.04 0.93 0.77 3ndnD1 LEU 269 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.74 3ndnD1 ALA 270 H -0.01 0.24 -0.17 -0.55 8.40 7.92 3ndnD1 ALA 270 HA -0.00 0.04 0.34 -0.75 4.34 3.97 3ndnD1 ALA 270 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 3ndnD1 ILE 271 H 0.02 0.22 -0.16 -0.55 8.25 7.77 3ndnD1 ILE 271 HA 0.10 0.04 0.40 -0.75 4.18 3.97 3ndnD1 ILE 271 HB 0.12 -0.03 0.08 -0.04 1.89 2.02 3ndnD1 ILE 271 HG12 0.01 0.04 0.11 -0.04 1.49 1.60 3ndnD1 ILE 271 HG13 -0.00 0.07 -0.05 -0.04 1.21 1.19 3ndnD1 ILE 271 HG23 0.05 -0.00 0.02 -0.04 0.93 0.96 3ndnD1 ILE 271 HD13 -0.02 -0.01 0.01 -0.04 0.88 0.82 3ndnD1 ARG 272 H 0.03 0.57 -0.13 -0.55 8.46 8.37 3ndnD1 ARG 272 HA 0.04 -0.00 0.51 -0.75 4.34 4.13 3ndnD1 ARG 272 HB2 0.02 0.14 0.11 -0.04 1.90 2.13 3ndnD1 ARG 272 HB3 0.04 -0.02 -0.04 -0.04 1.80 1.74 3ndnD1 ARG 272 HG2 -0.02 -0.08 0.02 -0.04 1.67 1.54 3ndnD1 ARG 272 HG3 -0.01 0.07 0.02 -0.04 1.67 1.71 3ndnD1 ARG 272 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 3ndnD1 ARG 272 HD3 -0.03 -0.06 -0.02 -0.04 3.22 3.06 3ndnD1 VAL 273 H 0.04 0.73 0.02 -0.55 8.24 8.48 3ndnD1 VAL 273 HA 0.04 0.02 0.44 -0.75 4.13 3.87 3ndnD1 VAL 273 HB -0.01 0.11 0.12 -0.04 2.12 2.30 3ndnD1 VAL 273 HG13 -0.06 -0.02 -0.11 -0.04 0.97 0.74 3ndnD1 VAL 273 HG23 -0.03 0.01 0.01 -0.04 0.95 0.91 3ndnD1 GLN 274 H 0.04 0.56 -0.11 -0.55 8.47 8.41 3ndnD1 GLN 274 HA -0.02 0.02 0.38 -0.75 4.36 3.98 3ndnD1 GLN 274 HB2 -0.01 0.06 0.13 -0.04 2.15 2.29 3ndnD1 GLN 274 HB3 0.04 0.07 0.18 -0.04 2.02 2.27 3ndnD1 GLN 274 HG2 -0.18 -0.04 -0.22 -0.04 2.40 1.92 3ndnD1 GLN 274 HG3 -0.06 -0.00 0.03 -0.04 2.39 2.31 3ndnD1 GLN 274 HE21 -0.04 -0.02 -0.00 -0.04 6.97 6.87 3ndnD1 GLN 274 HE22 -0.05 0.01 0.00 -0.04 7.69 7.61 3ndnD1 HIS 275 H 0.20 0.52 -0.17 -0.55 8.41 8.42 3ndnD1 HIS 275 HA 0.01 0.00 0.49 -0.75 4.63 4.38 3ndnD1 HIS 275 HB2 0.00 0.00 0.22 -0.04 3.26 3.44 3ndnD1 HIS 275 HB3 0.00 0.00 0.05 -0.04 3.20 3.21 3ndnD1 HIS 275 HD2 -0.00 -0.05 0.04 -0.04 6.97 6.92 3ndnD1 HIS 275 HE1 -0.00 -0.05 0.03 -0.04 7.75 7.69 3ndnD1 SER 276 H 0.10 0.63 -0.05 -0.55 8.46 8.60 3ndnD1 SER 276 HA 0.06 0.08 0.46 -0.75 4.49 4.33 3ndnD1 SER 276 HB2 0.08 0.03 0.15 -0.04 3.95 4.17 3ndnD1 SER 276 HB3 0.07 0.01 0.06 -0.04 3.93 4.03 3ndnD1 ASN 277 H 0.04 0.71 -0.05 -0.55 8.53 8.68 3ndnD1 ASN 277 HA 0.08 0.22 0.51 -0.75 4.76 4.82 3ndnD1 ASN 277 HB2 0.00 0.02 0.08 -0.04 2.88 2.94 3ndnD1 ASN 277 HB3 0.00 0.12 0.15 -0.04 2.79 3.02 3ndnD1 ASN 277 HD21 -0.06 -0.06 0.04 -0.04 7.03 6.91 3ndnD1 ASN 277 HD22 -0.01 0.09 -0.04 -0.04 7.74 7.73 3ndnD1 ALA 278 H 0.01 0.46 -0.11 -0.55 8.40 8.21 3ndnD1 ALA 278 HA 0.03 0.01 0.39 -0.75 4.34 4.02 3ndnD1 ALA 278 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 3ndnD1 SER 279 H 0.02 0.52 -0.10 -0.55 8.46 8.36 3ndnD1 SER 279 HA -0.00 -0.05 0.55 -0.75 4.49 4.23 3ndnD1 SER 279 HB2 0.03 0.11 0.17 -0.04 3.95 4.21 3ndnD1 SER 279 HB3 0.02 0.19 0.15 -0.04 3.93 4.25 3ndnD1 ALA 280 H 0.01 0.69 -0.06 -0.55 8.40 8.49 3ndnD1 ALA 280 HA -0.08 -0.05 0.40 -0.75 4.34 3.86 3ndnD1 ALA 280 HB3 -0.02 0.06 0.07 -0.04 1.41 1.49 3ndnD1 GLN 281 H -0.02 0.58 -0.10 -0.55 8.47 8.38 3ndnD1 GLN 281 HA -0.23 -0.02 0.45 -0.75 4.36 3.80 3ndnD1 GLN 281 HB2 0.18 0.01 0.14 -0.04 2.15 2.44 3ndnD1 GLN 281 HB3 0.06 0.19 0.19 -0.04 2.02 2.41 3ndnD1 GLN 281 HG2 0.13 0.00 -0.00 -0.04 2.40 2.48 3ndnD1 GLN 281 HG3 0.10 -0.04 -0.18 -0.04 2.39 2.23 3ndnD1 GLN 281 HE21 0.32 0.34 -0.03 -0.04 6.97 7.56 3ndnD1 GLN 281 HE22 0.18 -0.07 -0.01 -0.04 7.69 7.75 3ndnD1 ARG 282 H -0.02 0.48 -0.15 -0.55 8.46 8.23 3ndnD1 ARG 282 HA 0.02 0.02 0.44 -0.75 4.34 4.07 3ndnD1 ARG 282 HB2 -0.01 0.16 0.20 -0.04 1.90 2.21 3ndnD1 ARG 282 HB3 -0.01 -0.07 -0.03 -0.04 1.80 1.65 3ndnD1 ARG 282 HG2 0.02 -0.03 0.05 -0.04 1.67 1.67 3ndnD1 ARG 282 HG3 0.01 0.13 0.08 -0.04 1.67 1.85 3ndnD1 ARG 282 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 3ndnD1 ARG 282 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 3ndnD1 ILE 283 H -0.06 0.46 -0.20 -0.55 8.25 7.91 3ndnD1 ILE 283 HA 0.03 0.00 0.48 -0.75 4.18 3.93 3ndnD1 ILE 283 HB -0.06 0.11 0.12 -0.04 1.89 2.02 3ndnD1 ILE 283 HG12 -0.07 -0.06 -0.04 -0.04 1.49 1.28 3ndnD1 ILE 283 HG13 -0.05 0.04 -0.01 -0.04 1.21 1.15 3ndnD1 ILE 283 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 3ndnD1 ILE 283 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 3ndnD1 ALA 284 H -0.17 0.71 -0.05 -0.55 8.40 8.35 3ndnD1 ALA 284 HA -0.02 0.01 0.40 -0.75 4.34 3.97 3ndnD1 ALA 284 HB3 -0.19 0.03 0.04 -0.04 1.41 1.25 3ndnD1 GLU 285 H 0.01 0.44 -0.29 -0.55 8.60 8.21 3ndnD1 GLU 285 HA 0.04 0.02 0.37 -0.75 4.29 3.95 3ndnD1 GLU 285 HB2 0.05 0.10 0.13 -0.04 2.09 2.33 3ndnD1 GLU 285 HB3 0.05 -0.04 -0.01 -0.04 1.99 1.95 3ndnD1 GLU 285 HG2 0.05 -0.05 0.02 -0.04 2.34 2.32 3ndnD1 GLU 285 HG3 0.06 0.01 0.03 -0.04 2.34 2.41 3ndnD1 PHE 286 H 0.16 0.42 -0.20 -0.55 8.34 8.16 3ndnD1 PHE 286 HA -0.01 0.03 0.46 -0.75 4.62 4.34 3ndnD1 PHE 286 HB2 -0.02 0.00 0.10 -0.04 3.15 3.19 3ndnD1 PHE 286 HB3 -0.05 0.10 0.17 -0.04 3.06 3.23 3ndnD1 PHE 286 HD2 -0.05 0.01 -0.07 -0.04 7.28 7.13 3ndnD1 PHE 286 HE2 -0.03 -0.01 -0.09 -0.04 7.38 7.21 3ndnD1 PHE 286 HZ 0.10 -0.01 -0.05 -0.04 7.32 7.33 3ndnD1 LEU 287 H 0.03 0.53 -0.14 -0.55 8.37 8.24 3ndnD1 LEU 287 HA -0.34 -0.00 0.38 -0.75 4.35 3.64 3ndnD1 LEU 287 HB2 -0.11 0.11 0.09 -0.04 1.64 1.69 3ndnD1 LEU 287 HB3 -0.32 -0.03 -0.06 -0.04 1.64 1.19 3ndnD1 LEU 287 HG -0.05 0.01 -0.01 -0.04 1.64 1.54 3ndnD1 LEU 287 HD13 -0.26 -0.01 -0.15 -0.04 0.93 0.46 3ndnD1 LEU 287 HD23 -0.75 -0.02 -0.08 -0.04 0.89 0.01 3ndnD1 ASN 288 H -0.04 0.47 -0.25 -0.55 8.53 8.16 3ndnD1 ASN 288 HA 0.00 0.02 0.28 -0.75 4.76 4.30 3ndnD1 ASN 288 HB2 0.04 0.10 0.07 -0.04 2.88 3.05 3ndnD1 ASN 288 HB3 0.01 0.07 -0.00 -0.04 2.79 2.83 3ndnD1 ASN 288 HD21 0.03 -0.06 0.00 -0.04 7.03 6.97 3ndnD1 ASN 288 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 3ndnD1 GLY 289 H -0.13 0.31 -0.66 -0.55 8.43 7.40 3ndnD1 GLY 289 HA2 -0.06 0.14 0.81 -0.51 4.01 4.39 3ndnD1 GLY 289 HA3 -0.09 -0.05 0.29 -0.51 4.01 3.64 3ndnD1 HIS 290 H -0.11 0.46 -0.11 -0.55 8.41 8.10 3ndnD1 HIS 290 HA -0.23 0.13 0.65 -0.75 4.63 4.42 3ndnD1 HIS 290 HB2 -0.55 0.09 0.09 -0.04 3.26 2.86 3ndnD1 HIS 290 HB3 -0.26 -0.01 0.13 -0.04 3.20 3.01 3ndnD1 HIS 290 HD2 -0.41 -0.01 -0.04 -0.04 6.97 6.47 3ndnD1 HIS 290 HE1 -0.03 0.06 -0.09 -0.04 7.75 7.65 3ndnD1 PRO 291 HA -0.05 0.14 0.40 -0.51 4.44 4.42 3ndnD1 PRO 291 HB2 -0.10 0.00 0.02 -0.04 2.28 2.16 3ndnD1 PRO 291 HB3 -0.07 0.00 0.11 -0.04 2.02 2.03 3ndnD1 PRO 291 HG2 -0.21 -0.00 0.09 -0.04 2.03 1.87 3ndnD1 PRO 291 HG3 -0.15 0.07 0.10 -0.04 2.03 2.01 3ndnD1 PRO 291 HD2 -0.93 0.05 0.21 -0.04 3.68 2.97 3ndnD1 PRO 291 HD3 -0.38 0.29 0.33 -0.04 3.65 3.85 3ndnD1 SER 292 H 0.50 0.07 -0.32 -0.55 8.46 8.16 3ndnD1 SER 292 HA 0.06 0.17 0.68 -0.75 4.49 4.64 3ndnD1 SER 292 HB2 0.06 -0.01 -0.02 -0.04 3.95 3.94 3ndnD1 SER 292 HB3 0.05 -0.03 0.13 -0.04 3.93 4.05 3ndnD1 VAL 293 H 0.05 0.51 -0.31 -0.55 8.24 7.94 3ndnD1 VAL 293 HA -0.00 0.06 0.87 -0.75 4.13 4.30 3ndnD1 VAL 293 HB -0.05 0.25 0.11 -0.04 2.12 2.39 3ndnD1 VAL 293 HG13 -0.04 -0.04 -0.20 -0.04 0.97 0.65 3ndnD1 VAL 293 HG23 -0.24 -0.06 -0.13 -0.04 0.95 0.47 3ndnD1 ARG 294 H -0.09 0.50 0.21 -0.55 8.46 8.52 3ndnD1 ARG 294 HA 0.04 0.14 0.65 -0.75 4.34 4.41 3ndnD1 ARG 294 HB2 -0.01 -0.04 -0.14 -0.04 1.90 1.66 3ndnD1 ARG 294 HB3 -0.18 -0.03 -0.06 -0.04 1.80 1.49 3ndnD1 ARG 294 HG2 0.32 0.00 -0.22 -0.04 1.67 1.73 3ndnD1 ARG 294 HG3 0.11 -0.00 0.01 -0.04 1.67 1.75 3ndnD1 ARG 294 HD2 0.17 -0.02 -0.06 -0.04 3.22 3.27 3ndnD1 ARG 294 HD3 0.23 -0.04 -0.04 -0.04 3.22 3.33 3ndnD1 TRP 295 H -0.28 0.18 0.20 -0.55 7.97 7.53 3ndnD1 TRP 295 HA 0.04 0.21 0.49 -0.75 4.62 4.61 3ndnD1 TRP 295 HB2 0.03 0.02 0.10 -0.04 3.23 3.33 3ndnD1 TRP 295 HB3 0.02 0.13 -0.03 -0.04 3.23 3.30 3ndnD1 TRP 295 HD1 0.01 0.04 -0.16 -0.04 7.22 7.07 3ndnD1 TRP 295 HE1 0.00 -0.03 -0.05 -0.04 10.20 10.08 3ndnD1 TRP 295 HE3 0.06 0.06 -0.64 -0.04 7.59 7.03 3ndnD1 TRP 295 HZ2 -0.02 0.03 -0.03 -0.04 7.44 7.38 3ndnD1 TRP 295 HZ3 0.05 0.01 -0.28 -0.04 7.13 6.87 3ndnD1 TRP 295 HH2 -0.02 -0.02 -0.15 -0.04 7.19 6.96 3ndnD1 VAL 296 H 0.41 0.28 0.16 -0.55 8.24 8.54 3ndnD1 VAL 296 HA 0.38 0.23 1.00 -0.75 4.13 4.98 3ndnD1 VAL 296 HB 0.19 -0.04 0.02 -0.04 2.12 2.24 3ndnD1 VAL 296 HG13 0.20 0.01 -0.14 -0.04 0.97 1.00 3ndnD1 VAL 296 HG23 0.07 0.00 -0.32 -0.04 0.95 0.66 3ndnD1 ARG 297 H 0.44 0.78 0.29 -0.55 8.46 9.41 3ndnD1 ARG 297 HA 0.24 0.13 0.93 -0.75 4.34 4.88 3ndnD1 ARG 297 HB2 0.37 -0.04 0.11 -0.04 1.90 2.30 3ndnD1 ARG 297 HB3 0.22 0.05 -0.02 -0.04 1.80 2.00 3ndnD1 ARG 297 HG2 0.06 -0.07 -0.26 -0.04 1.67 1.36 3ndnD1 ARG 297 HG3 -0.04 0.03 -0.02 -0.04 1.67 1.60 3ndnD1 ARG 297 HD2 -0.25 0.04 0.05 -0.04 3.22 3.01 3ndnD1 ARG 297 HD3 -0.16 0.05 0.13 -0.04 3.22 3.20 3ndnD1 TYR 298 H 0.40 0.30 0.09 -0.55 8.29 8.52 3ndnD1 TYR 298 HA 0.26 0.21 0.53 -0.75 4.56 4.80 3ndnD1 TYR 298 HB2 0.19 0.11 -0.03 -0.04 3.06 3.29 3ndnD1 TYR 298 HB3 0.19 -0.07 0.00 -0.04 2.98 3.06 3ndnD1 TYR 298 HD2 0.18 0.14 -0.04 -0.04 7.15 7.39 3ndnD1 TYR 298 HE2 0.13 0.02 -0.22 -0.04 6.85 6.74 3ndnD1 PRO 299 HA -0.30 0.05 0.32 -0.51 4.44 4.00 3ndnD1 PRO 299 HB2 -0.09 0.06 0.02 -0.04 2.28 2.22 3ndnD1 PRO 299 HB3 -0.22 -0.02 0.09 -0.04 2.02 1.84 3ndnD1 PRO 299 HG2 -0.04 0.20 0.17 -0.04 2.03 2.31 3ndnD1 PRO 299 HG3 -0.08 0.02 0.10 -0.04 2.03 2.03 3ndnD1 PRO 299 HD2 -0.59 0.18 0.25 -0.04 3.68 3.48 3ndnD1 PRO 299 HD3 0.08 0.14 0.21 -0.04 3.65 4.05 3ndnD1 TYR 300 H -0.31 0.08 -0.23 -0.55 8.29 7.27 3ndnD1 TYR 300 HA 0.20 0.25 0.76 -0.75 4.56 5.02 3ndnD1 TYR 300 HB2 -0.04 -0.13 0.06 -0.04 3.06 2.90 3ndnD1 TYR 300 HB3 0.19 0.03 0.13 -0.04 2.98 3.29 3ndnD1 TYR 300 HD2 0.00 -0.03 -0.26 -0.04 7.15 6.81 3ndnD1 TYR 300 HE2 -0.03 0.13 -0.25 -0.04 6.85 6.65 3ndnD1 LEU 301 H 0.28 0.40 -0.30 -0.55 8.37 8.20 3ndnD1 LEU 301 HA 0.13 0.19 0.79 -0.75 4.35 4.71 3ndnD1 LEU 301 HB2 0.37 -0.03 0.04 -0.04 1.64 1.98 3ndnD1 LEU 301 HB3 0.20 -0.04 0.11 -0.04 1.64 1.86 3ndnD1 LEU 301 HG 0.08 -0.06 -0.04 -0.04 1.64 1.58 3ndnD1 LEU 301 HD13 0.12 0.02 -0.08 -0.04 0.93 0.95 3ndnD1 LEU 301 HD23 0.17 0.02 -0.12 -0.04 0.89 0.93 3ndnD1 PRO 302 HA -2.03 0.06 0.24 -0.51 4.44 2.21 3ndnD1 PRO 302 HB2 -0.25 0.03 0.00 -0.04 2.28 2.02 3ndnD1 PRO 302 HB3 -0.50 0.01 0.09 -0.04 2.02 1.58 3ndnD1 PRO 302 HG2 -0.13 0.03 0.07 -0.04 2.03 1.96 3ndnD1 PRO 302 HG3 -0.28 0.06 0.06 -0.04 2.03 1.82 3ndnD1 PRO 302 HD2 -0.07 0.08 0.17 -0.04 3.68 3.82 3ndnD1 PRO 302 HD3 -0.05 0.27 0.24 -0.04 3.65 4.06 3ndnD1 SER 303 H -0.08 0.04 -0.49 -0.55 8.46 7.38 3ndnD1 SER 303 HA -0.05 0.16 0.62 -0.75 4.49 4.46 3ndnD1 SER 303 HB2 -0.00 0.01 0.14 -0.04 3.95 4.05 3ndnD1 SER 303 HB3 -0.02 -0.02 0.03 -0.04 3.93 3.88 3ndnD1 HIS 304 H 0.11 0.55 -0.14 -0.55 8.41 8.39 3ndnD1 HIS 304 HA 0.03 0.11 0.64 -0.75 4.63 4.65 3ndnD1 HIS 304 HB2 0.11 0.19 0.17 -0.04 3.26 3.69 3ndnD1 HIS 304 HB3 0.15 -0.05 0.07 -0.04 3.20 3.32 3ndnD1 HIS 304 HD2 0.09 -0.13 -0.23 -0.04 6.97 6.65 3ndnD1 HIS 304 HE1 -0.01 -0.11 0.06 -0.04 7.75 7.65 3ndnD1 PRO 305 HA 0.01 0.13 0.45 -0.51 4.44 4.53 3ndnD1 PRO 305 HB2 -0.08 -0.04 0.03 -0.04 2.28 2.16 3ndnD1 PRO 305 HB3 -0.07 0.02 0.14 -0.04 2.02 2.08 3ndnD1 PRO 305 HG2 -0.26 0.02 0.11 -0.04 2.03 1.85 3ndnD1 PRO 305 HG3 -0.17 0.10 0.13 -0.04 2.03 2.06 3ndnD1 PRO 305 HD2 -0.86 0.06 0.24 -0.04 3.68 3.07 3ndnD1 PRO 305 HD3 -0.29 0.27 0.35 -0.04 3.65 3.94 3ndnD1 GLN 306 H 0.79 0.13 -0.37 -0.55 8.47 8.48 3ndnD1 GLN 306 HA 0.09 0.19 0.84 -0.75 4.36 4.73 3ndnD1 GLN 306 HB2 0.20 0.05 0.09 -0.04 2.15 2.45 3ndnD1 GLN 306 HB3 0.03 -0.09 0.18 -0.04 2.02 2.11 3ndnD1 GLN 306 HG2 0.04 0.05 0.02 -0.04 2.40 2.47 3ndnD1 GLN 306 HG3 0.09 0.01 -0.28 -0.04 2.39 2.17 3ndnD1 GLN 306 HE21 0.02 0.29 0.10 -0.04 6.97 7.34 3ndnD1 GLN 306 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 3ndnD1 TYR 307 H 0.25 0.52 -0.22 -0.55 8.29 8.29 3ndnD1 TYR 307 HA -0.08 0.14 0.33 -0.75 4.56 4.21 3ndnD1 TYR 307 HB2 0.05 0.19 0.10 -0.04 3.06 3.36 3ndnD1 TYR 307 HB3 0.00 -0.04 0.12 -0.04 2.98 3.02 3ndnD1 TYR 307 HD2 -0.05 0.09 -0.08 -0.04 7.15 7.07 3ndnD1 TYR 307 HE2 -0.14 -0.00 -0.14 -0.04 6.85 6.52 3ndnD1 ASP 308 H 0.04 0.13 -0.16 -0.55 8.40 7.86 3ndnD1 ASP 308 HA -0.25 0.11 0.42 -0.75 4.63 4.16 3ndnD1 ASP 308 HB2 -0.02 -0.03 0.07 -0.04 2.71 2.69 3ndnD1 ASP 308 HB3 -0.06 0.02 -0.02 -0.04 2.70 2.61 3ndnD1 LEU 309 H -0.05 0.10 -0.22 -0.55 8.37 7.65 3ndnD1 LEU 309 HA -0.07 0.04 0.49 -0.75 4.35 4.06 3ndnD1 LEU 309 HB2 -0.04 -0.04 0.07 -0.04 1.64 1.59 3ndnD1 LEU 309 HB3 -0.04 0.13 0.11 -0.04 1.64 1.79 3ndnD1 LEU 309 HG -0.06 0.06 -0.25 -0.04 1.64 1.34 3ndnD1 LEU 309 HD13 -0.06 -0.03 0.03 -0.04 0.93 0.83 3ndnD1 LEU 309 HD23 -0.04 -0.01 -0.25 -0.04 0.89 0.54 3ndnD1 ALA 310 H -0.13 0.50 -0.09 -0.55 8.40 8.14 3ndnD1 ALA 310 HA -0.06 -0.04 0.39 -0.75 4.34 3.87 3ndnD1 ALA 310 HB3 -0.11 0.03 0.05 -0.04 1.41 1.34 3ndnD1 LYS 311 H -0.32 0.44 -0.16 -0.55 8.42 7.83 3ndnD1 LYS 311 HA -0.17 0.12 0.48 -0.75 4.32 3.99 3ndnD1 LYS 311 HB2 -0.35 0.06 0.14 -0.04 1.87 1.68 3ndnD1 LYS 311 HB3 -0.26 -0.04 0.03 -0.04 1.79 1.47 3ndnD1 LYS 311 HG2 -1.06 0.13 0.04 -0.04 1.46 0.53 3ndnD1 LYS 311 HG3 -0.82 -0.08 -0.01 -0.04 1.46 0.50 3ndnD1 LYS 311 HD2 -0.88 0.06 -0.02 -0.04 1.69 0.81 3ndnD1 LYS 311 HD3 -0.95 -0.03 -0.03 -0.04 1.68 0.63 3ndnD1 LYS 311 HE2 -0.25 -0.05 -0.00 -0.04 2.99 2.65 3ndnD1 LYS 311 HE3 -0.22 0.02 0.03 -0.04 2.99 2.77 3ndnD1 ARG 312 H -0.11 0.29 -0.21 -0.55 8.46 7.88 3ndnD1 ARG 312 HA -0.05 0.06 0.54 -0.75 4.34 4.13 3ndnD1 ARG 312 HB2 -0.06 0.03 0.16 -0.04 1.90 1.99 3ndnD1 ARG 312 HB3 -0.04 -0.08 0.05 -0.04 1.80 1.69 3ndnD1 ARG 312 HG2 -0.07 -0.02 0.02 -0.04 1.67 1.56 3ndnD1 ARG 312 HG3 -0.08 0.33 0.09 -0.04 1.67 1.96 3ndnD1 ARG 312 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.13 3ndnD1 ARG 312 HD3 -0.05 -0.04 -0.03 -0.04 3.22 3.06 3ndnD1 GLN 313 H -0.04 0.35 -0.05 -0.55 8.47 8.18 3ndnD1 GLN 313 HA -0.02 0.25 1.08 -0.75 4.36 4.92 3ndnD1 GLN 313 HB2 -0.02 -0.06 0.15 -0.04 2.15 2.17 3ndnD1 GLN 313 HB3 -0.04 -0.10 -0.03 -0.04 2.02 1.81 3ndnD1 GLN 313 HG2 -0.04 0.21 0.00 -0.04 2.40 2.53 3ndnD1 GLN 313 HG3 -0.03 0.05 -0.14 -0.04 2.39 2.24 3ndnD1 GLN 313 HE21 -0.04 0.28 0.13 -0.04 6.97 7.29 3ndnD1 GLN 313 HE22 -0.04 0.02 -0.07 -0.04 7.69 7.56 3ndnD1 MET 314 H 0.03 0.57 0.10 -0.55 8.47 8.62 3ndnD1 MET 314 HA -0.00 0.30 1.07 -0.75 4.52 5.13 3ndnD1 MET 314 HB2 0.09 0.04 0.05 -0.04 2.15 2.29 3ndnD1 MET 314 HB3 -0.05 0.03 0.18 -0.04 2.03 2.16 3ndnD1 MET 314 HG2 -0.01 0.01 -0.08 -0.04 2.63 2.51 3ndnD1 MET 314 HG3 -0.01 -0.13 -0.17 -0.04 2.56 2.20 3ndnD1 MET 314 HE3 0.02 0.05 -0.00 -0.04 2.10 2.13 3ndnD1 SER 315 H -0.04 0.47 0.33 -0.55 8.46 8.67 3ndnD1 SER 315 HA 0.08 0.22 0.87 -0.75 4.49 4.91 3ndnD1 SER 315 HB2 0.00 -0.06 0.17 -0.04 3.95 4.02 3ndnD1 SER 315 HB3 0.00 0.02 0.02 -0.04 3.93 3.93 3ndnD1 GLY 316 H -0.31 0.31 0.09 -0.55 8.43 7.98 3ndnD1 GLY 316 HA2 -1.19 0.10 0.37 -0.51 4.01 2.78 3ndnD1 GLY 316 HA3 -0.35 0.01 0.36 -0.51 4.01 3.52 3ndnD1 GLY 317 H -0.36 0.16 0.14 -0.55 8.43 7.83 3ndnD1 GLY 317 HA2 -0.30 0.11 0.40 -0.51 4.01 3.70 3ndnD1 GLY 317 HA3 -0.70 -0.08 0.31 -0.51 4.01 3.03 3ndnD1 GLY 318 H -0.02 0.04 -0.00 -0.55 8.43 7.90 3ndnD1 GLY 318 HA2 -0.02 0.09 0.29 -0.51 4.01 3.86 3ndnD1 GLY 318 HA3 0.05 0.19 0.89 -0.51 4.01 4.63 3ndnD1 THR 319 H -0.08 0.20 0.19 -0.55 8.28 8.03 3ndnD1 THR 319 HA 0.10 0.27 0.90 -0.75 4.39 4.90 3ndnD1 THR 319 HB 0.09 0.16 0.26 -0.04 4.32 4.80 3ndnD1 THR 319 HG23 0.10 -0.01 -0.18 -0.04 1.22 1.09 3ndnD1 VAL 320 H 0.09 0.18 0.01 -0.55 8.24 7.97 3ndnD1 VAL 320 HA 0.07 0.30 1.16 -0.75 4.13 4.90 3ndnD1 VAL 320 HB 0.00 0.01 0.06 -0.04 2.12 2.16 3ndnD1 VAL 320 HG13 0.13 0.01 -0.12 -0.04 0.97 0.94 3ndnD1 VAL 320 HG23 -0.19 -0.03 -0.08 -0.04 0.95 0.60 3ndnD1 VAL 321 H 0.14 0.64 0.35 -0.55 8.24 8.82 3ndnD1 VAL 321 HA 0.29 0.25 1.03 -0.75 4.13 4.95 3ndnD1 VAL 321 HB 0.11 -0.05 0.11 -0.04 2.12 2.25 3ndnD1 VAL 321 HG13 0.13 0.01 -0.16 -0.04 0.97 0.91 3ndnD1 VAL 321 HG23 -0.09 -0.01 -0.20 -0.04 0.95 0.60 3ndnD1 THR 322 H 0.30 0.52 0.33 -0.55 8.28 8.89 3ndnD1 THR 322 HA 0.14 0.24 1.15 -0.75 4.39 5.16 3ndnD1 THR 322 HB 0.31 -0.00 0.17 -0.04 4.32 4.76 3ndnD1 THR 322 HG23 0.17 -0.02 -0.13 -0.04 1.22 1.20 3ndnD1 PHE 323 H -0.24 0.61 0.43 -0.55 8.34 8.58 3ndnD1 PHE 323 HA -0.29 0.12 0.65 -0.75 4.62 4.35 3ndnD1 PHE 323 HB2 -0.19 0.15 0.22 -0.04 3.15 3.30 3ndnD1 PHE 323 HB3 -0.03 -0.00 -0.08 -0.04 3.06 2.90 3ndnD1 PHE 323 HD2 -0.10 0.01 -0.26 -0.04 7.28 6.89 3ndnD1 PHE 323 HE2 -0.05 -0.01 -0.16 -0.04 7.38 7.12 3ndnD1 PHE 323 HZ -0.04 0.01 -0.12 -0.04 7.32 7.12 3ndnD1 ALA 324 H -0.67 0.48 0.31 -0.55 8.40 7.97 3ndnD1 ALA 324 HA -0.54 0.32 0.97 -0.75 4.34 4.34 3ndnD1 ALA 324 HB3 -1.27 -0.02 -0.03 -0.04 1.41 0.05 3ndnD1 LEU 325 H -0.18 0.42 0.26 -0.55 8.37 8.32 3ndnD1 LEU 325 HA -0.00 0.23 0.74 -0.75 4.35 4.56 3ndnD1 LEU 325 HB2 -0.04 -0.13 0.11 -0.04 1.64 1.54 3ndnD1 LEU 325 HB3 0.00 0.08 0.02 -0.04 1.64 1.70 3ndnD1 LEU 325 HG -0.05 0.06 0.08 -0.04 1.64 1.69 3ndnD1 LEU 325 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 3ndnD1 LEU 325 HD23 0.13 0.02 -0.04 -0.04 0.89 0.96 3ndnD1 ASP 326 H -0.00 0.72 0.15 -0.55 8.40 8.72 3ndnD1 ASP 326 HA -0.00 0.06 0.68 -0.75 4.63 4.61 3ndnD1 ASP 326 HB2 0.01 0.01 -0.36 -0.04 2.71 2.32 3ndnD1 ASP 326 HB3 0.01 0.06 0.08 -0.04 2.70 2.82 3ndnD1 CYS 327 H -0.01 0.39 -0.02 -0.55 8.50 8.31 3ndnD1 CYS 327 HA 0.01 0.16 0.49 -0.75 4.58 4.48 3ndnD1 CYS 327 HB2 0.00 -0.01 0.06 -0.04 2.97 2.98 3ndnD1 CYS 327 HB3 0.00 0.12 -0.17 -0.04 2.97 2.89 3ndnD1 PRO 328 HA 0.01 0.11 0.63 -0.51 4.44 4.67 3ndnD1 PRO 328 HB2 -0.00 -0.09 0.04 -0.04 2.28 2.19 3ndnD1 PRO 328 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 3ndnD1 PRO 328 HG2 0.00 0.07 0.07 -0.04 2.03 2.13 3ndnD1 PRO 328 HG3 0.00 0.09 0.06 -0.04 2.03 2.14 3ndnD1 PRO 328 HD2 0.00 0.11 0.18 -0.04 3.68 3.93 3ndnD1 PRO 328 HD3 0.00 0.22 0.10 -0.04 3.65 3.93 3ndnD1 GLU 329 H 0.01 0.20 0.20 -0.55 8.60 8.47 3ndnD1 GLU 329 HA 0.00 0.08 0.36 -0.75 4.29 3.97 3ndnD1 GLU 329 HB2 0.02 0.09 0.17 -0.04 2.09 2.32 3ndnD1 GLU 329 HB3 0.01 0.03 0.12 -0.04 1.99 2.10 3ndnD1 GLU 329 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 3ndnD1 GLU 329 HG3 0.00 -0.00 -0.02 -0.04 2.34 2.28 3ndnD1 ASP 330 H -0.01 0.10 -0.22 -0.55 8.40 7.73 3ndnD1 ASP 330 HA -0.02 0.14 0.50 -0.75 4.63 4.50 3ndnD1 ASP 330 HB2 -0.01 0.05 0.12 -0.04 2.71 2.83 3ndnD1 ASP 330 HB3 -0.01 -0.01 0.07 -0.04 2.70 2.72 3ndnD1 VAL 331 H -0.01 0.30 -0.34 -0.55 8.24 7.64 3ndnD1 VAL 331 HA -0.04 0.21 0.87 -0.75 4.13 4.43 3ndnD1 VAL 331 HB -0.02 -0.01 0.13 -0.04 2.12 2.17 3ndnD1 VAL 331 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.81 3ndnD1 VAL 331 HG23 -0.01 0.00 -0.07 -0.04 0.95 0.84 3ndnD1 ALA 332 H -0.02 0.24 -0.23 -0.55 8.40 7.85 3ndnD1 ALA 332 HA -0.02 0.08 0.19 -0.75 4.34 3.84 3ndnD1 ALA 332 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.33 3ndnD1 LYS 333 H -0.06 0.12 -0.19 -0.55 8.42 7.74 3ndnD1 LYS 333 HA -0.10 0.23 0.49 -0.75 4.32 4.19 3ndnD1 LYS 333 HB2 -0.11 -0.02 0.10 -0.04 1.87 1.80 3ndnD1 LYS 333 HB3 -0.19 -0.01 0.04 -0.04 1.79 1.59 3ndnD1 LYS 333 HG2 -0.87 0.02 -0.20 -0.04 1.46 0.36 3ndnD1 LYS 333 HG3 -0.45 0.01 0.03 -0.04 1.46 1.01 3ndnD1 LYS 333 HD2 -0.16 -0.01 -0.00 -0.04 1.69 1.47 3ndnD1 LYS 333 HD3 -0.30 0.01 -0.05 -0.04 1.68 1.31 3ndnD1 LYS 333 HE2 -0.58 0.01 -0.04 -0.04 2.99 2.35 3ndnD1 LYS 333 HE3 -0.19 -0.01 -0.02 -0.04 2.99 2.72 3ndnD1 GLN 334 H -0.13 0.11 -0.25 -0.55 8.47 7.65 3ndnD1 GLN 334 HA -0.16 0.04 0.40 -0.75 4.36 3.88 3ndnD1 GLN 334 HB2 -0.09 -0.05 0.10 -0.04 2.15 2.07 3ndnD1 GLN 334 HB3 -0.05 0.15 0.12 -0.04 2.02 2.20 3ndnD1 GLN 334 HG2 -0.02 0.02 -0.11 -0.04 2.40 2.26 3ndnD1 GLN 334 HG3 -0.04 -0.02 0.04 -0.04 2.39 2.33 3ndnD1 GLN 334 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 3ndnD1 GLN 334 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 3ndnD1 ARG 335 H -0.03 0.41 -0.19 -0.55 8.46 8.10 3ndnD1 ARG 335 HA 0.01 0.06 0.41 -0.75 4.34 4.07 3ndnD1 ARG 335 HB2 -0.00 0.04 0.07 -0.04 1.90 1.97 3ndnD1 ARG 335 HB3 0.01 0.03 -0.04 -0.04 1.80 1.77 3ndnD1 ARG 335 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.62 3ndnD1 ARG 335 HG3 -0.00 -0.06 -0.12 -0.04 1.67 1.45 3ndnD1 ARG 335 HD2 0.01 0.06 -0.02 -0.04 3.22 3.23 3ndnD1 ARG 335 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 3ndnD1 ALA 336 H 0.01 0.62 -0.01 -0.55 8.40 8.47 3ndnD1 ALA 336 HA 0.05 0.03 0.48 -0.75 4.34 4.15 3ndnD1 ALA 336 HB3 0.10 0.00 0.11 -0.04 1.41 1.58 3ndnD1 PHE 337 H 0.16 0.57 -0.16 -0.55 8.34 8.36 3ndnD1 PHE 337 HA -0.11 -0.03 0.44 -0.75 4.62 4.16 3ndnD1 PHE 337 HB2 -0.09 0.15 0.16 -0.04 3.15 3.33 3ndnD1 PHE 337 HB3 -0.07 -0.02 -0.02 -0.04 3.06 2.91 3ndnD1 PHE 337 HD2 -0.23 -0.02 -0.03 -0.04 7.28 6.96 3ndnD1 PHE 337 HE2 -0.33 -0.04 -0.01 -0.04 7.38 6.95 3ndnD1 PHE 337 HZ -0.08 -0.02 -0.01 -0.04 7.32 7.17 3ndnD1 GLU 338 H 0.09 0.36 -0.28 -0.55 8.60 8.23 3ndnD1 GLU 338 HA 0.04 -0.00 0.44 -0.75 4.29 4.01 3ndnD1 GLU 338 HB2 0.04 0.18 0.19 -0.04 2.09 2.46 3ndnD1 GLU 338 HB3 0.03 0.01 -0.02 -0.04 1.99 1.97 3ndnD1 GLU 338 HG2 0.03 -0.06 0.03 -0.04 2.34 2.30 3ndnD1 GLU 338 HG3 0.04 0.18 0.08 -0.04 2.34 2.60 3ndnD1 VAL 339 H 0.05 0.40 -0.14 -0.55 8.24 8.00 3ndnD1 VAL 339 HA 0.04 0.23 0.40 -0.75 4.13 4.03 3ndnD1 VAL 339 HB 0.05 0.06 0.14 -0.04 2.12 2.34 3ndnD1 VAL 339 HG13 0.10 -0.03 -0.23 -0.04 0.97 0.77 3ndnD1 VAL 339 HG23 0.06 0.07 -0.00 -0.04 0.95 1.03 3ndnD1 LEU 340 H 0.01 0.50 -0.11 -0.55 8.37 8.23 3ndnD1 LEU 340 HA -0.00 -0.01 0.35 -0.75 4.35 3.94 3ndnD1 LEU 340 HB2 -0.09 0.11 0.13 -0.04 1.64 1.75 3ndnD1 LEU 340 HB3 -0.10 -0.02 -0.05 -0.04 1.64 1.43 3ndnD1 LEU 340 HG -0.02 -0.02 -0.09 -0.04 1.64 1.47 3ndnD1 LEU 340 HD13 0.02 0.02 -0.12 -0.04 0.93 0.81 3ndnD1 LEU 340 HD23 -0.08 -0.05 -0.14 -0.04 0.89 0.58 3ndnD1 ASP 341 H -0.02 0.48 -0.23 -0.55 8.40 8.07 3ndnD1 ASP 341 HA -0.04 0.00 0.31 -0.75 4.63 4.15 3ndnD1 ASP 341 HB2 -0.00 0.11 0.11 -0.04 2.71 2.89 3ndnD1 ASP 341 HB3 -0.01 -0.07 0.10 -0.04 2.70 2.67 3ndnD1 LYS 342 H 0.01 0.29 -0.51 -0.55 8.42 7.65 3ndnD1 LYS 342 HA 0.00 0.08 0.74 -0.75 4.32 4.39 3ndnD1 LYS 342 HB2 0.01 0.08 0.08 -0.04 1.87 2.01 3ndnD1 LYS 342 HB3 0.02 0.04 0.13 -0.04 1.79 1.93 3ndnD1 LYS 342 HG2 0.01 -0.08 -0.06 -0.04 1.46 1.29 3ndnD1 LYS 342 HG3 0.01 -0.07 0.06 -0.04 1.46 1.43 3ndnD1 LYS 342 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.58 3ndnD1 LYS 342 HD3 0.02 0.15 0.04 -0.04 1.68 1.85 3ndnD1 LYS 342 HE2 0.02 0.05 -0.06 -0.04 2.99 2.96 3ndnD1 LYS 342 HE3 0.01 -0.10 -0.02 -0.04 2.99 2.85 3ndnD1 MET 343 H 0.00 0.33 -0.13 -0.55 8.47 8.13 3ndnD1 MET 343 HA 0.01 -0.05 0.46 -0.75 4.52 4.18 3ndnD1 MET 343 HB2 -0.00 0.13 0.06 -0.04 2.15 2.30 3ndnD1 MET 343 HB3 0.00 -0.21 0.04 -0.04 2.03 1.82 3ndnD1 MET 343 HG2 0.02 0.26 0.12 -0.04 2.63 2.99 3ndnD1 MET 343 HG3 0.01 -0.06 -0.01 -0.04 2.56 2.46 3ndnD1 MET 343 HE3 0.07 -0.00 -0.12 -0.04 2.10 2.00 3ndnD1 ARG 344 H -0.00 -0.08 0.23 -0.55 8.46 8.05 3ndnD1 ARG 344 HA -0.00 0.27 0.87 -0.75 4.34 4.72 3ndnD1 ARG 344 HB2 -0.00 -0.07 0.06 -0.04 1.90 1.84 3ndnD1 ARG 344 HB3 -0.00 -0.05 0.10 -0.04 1.80 1.81 3ndnD1 ARG 344 HG2 0.00 0.27 -0.25 -0.04 1.67 1.65 3ndnD1 ARG 344 HG3 -0.00 -0.07 -0.02 -0.04 1.67 1.53 3ndnD1 ARG 344 HD2 -0.00 -0.12 0.02 -0.04 3.22 3.08 3ndnD1 ARG 344 HD3 -0.00 0.15 0.00 -0.04 3.22 3.33 3ndnD1 LEU 345 H -0.00 -0.12 0.14 -0.55 8.37 7.84 3ndnD1 LEU 345 HA -0.01 0.23 0.90 -0.75 4.35 4.71 3ndnD1 LEU 345 HB2 -0.01 0.02 -0.01 -0.04 1.64 1.60 3ndnD1 LEU 345 HB3 -0.01 -0.08 0.13 -0.04 1.64 1.63 3ndnD1 LEU 345 HG -0.01 -0.01 -0.16 -0.04 1.64 1.42 3ndnD1 LEU 345 HD13 -0.01 0.01 0.03 -0.04 0.93 0.91 3ndnD1 LEU 345 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 3ndnD1 ILE 346 H -0.00 -0.04 0.09 -0.55 8.25 7.75 3ndnD1 ILE 346 HA -0.00 0.12 0.47 -0.75 4.18 4.02 3ndnD1 ILE 346 HB 0.01 -0.02 0.02 -0.04 1.89 1.86 3ndnD1 ILE 346 HG12 0.00 -0.01 -0.08 -0.04 1.49 1.36 3ndnD1 ILE 346 HG13 -0.00 -0.12 0.02 -0.04 1.21 1.07 3ndnD1 ILE 346 HG23 0.02 0.05 -0.39 -0.04 0.93 0.56 3ndnD1 ILE 346 HD13 0.01 0.01 -0.07 -0.04 0.88 0.80 3ndnD1 ASP 347 H -0.00 0.34 0.25 -0.55 8.40 8.45 3ndnD1 ASP 347 HA -0.01 0.15 0.55 -0.75 4.63 4.57 3ndnD1 ASP 347 HB2 -0.00 -0.03 0.02 -0.04 2.71 2.66 3ndnD1 ASP 347 HB3 -0.00 0.03 -0.08 -0.04 2.70 2.61 3ndnD1 ILE 348 H -0.01 0.17 0.13 -0.55 8.25 7.99 3ndnD1 ILE 348 HA -0.01 0.22 0.87 -0.75 4.18 4.50 3ndnD1 ILE 348 HB -0.03 -0.04 0.18 -0.04 1.89 1.96 3ndnD1 ILE 348 HG12 -0.04 -0.01 -0.03 -0.04 1.49 1.37 3ndnD1 ILE 348 HG13 -0.03 0.04 -0.00 -0.04 1.21 1.18 3ndnD1 ILE 348 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.72 3ndnD1 ILE 348 HD13 -0.07 0.02 -0.11 -0.04 0.88 0.68 3ndnD1 SER 349 H 0.01 0.71 0.33 -0.55 8.46 8.96 3ndnD1 SER 349 HA 0.01 0.05 0.62 -0.75 4.49 4.42 3ndnD1 SER 349 HB2 0.00 0.14 -0.37 -0.04 3.95 3.69 3ndnD1 SER 349 HB3 0.01 0.03 -0.19 -0.04 3.93 3.73 3ndnD1 ASN 350 H 0.03 0.13 0.10 -0.55 8.53 8.25 3ndnD1 ASN 350 HA 0.05 0.19 0.58 -0.75 4.76 4.82 3ndnD1 ASN 351 H 0.03 0.04 -0.27 -0.55 8.53 7.78 3ndnD1 ASN 351 HA 0.06 0.06 0.31 -0.75 4.76 4.44 3ndnD1 ASN 351 HB2 0.03 -0.05 0.00 -0.04 2.88 2.81 3ndnD1 ASN 351 HB3 0.01 0.07 -0.13 -0.04 2.79 2.70 3ndnD1 ASN 351 HD21 0.02 0.00 -0.04 -0.04 7.03 6.97 3ndnD1 ASN 351 HD22 0.02 0.03 -0.04 -0.04 7.74 7.70 3ndnD1 LEU 352 H 0.00 0.19 0.10 -0.55 8.37 8.11 3ndnD1 LEU 352 HA -0.03 0.18 0.73 -0.75 4.35 4.48 3ndnD1 LEU 352 HB2 -0.02 -0.05 -0.11 -0.04 1.64 1.43 3ndnD1 LEU 352 HB3 -0.04 0.04 -0.02 -0.04 1.64 1.58 3ndnD1 LEU 352 HG 0.07 -0.02 -0.32 -0.04 1.64 1.33 3ndnD1 LEU 352 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.85 3ndnD1 LEU 352 HD23 0.04 0.06 -0.10 -0.04 0.89 0.85 3ndnD1 GLY 353 H -0.18 0.17 0.06 -0.55 8.43 7.93 3ndnD1 GLY 353 HA2 -0.82 0.09 0.27 -0.51 4.01 3.04 3ndnD1 GLY 353 HA3 -0.64 0.13 0.27 -0.51 4.01 3.27 3ndnD1 ASP 354 H -0.12 0.10 -0.18 -0.55 8.40 7.66 3ndnD1 ASP 354 HA -0.07 0.09 0.46 -0.75 4.63 4.36 3ndnD1 ASP 354 HB2 -0.05 -0.02 -0.25 -0.04 2.71 2.35 3ndnD1 ASP 354 HB3 -0.04 0.26 -0.11 -0.04 2.70 2.77 3ndnD1 ALA 355 H -0.04 0.39 0.26 -0.55 8.40 8.47 3ndnD1 ALA 355 HA -0.02 0.06 0.62 -0.75 4.34 4.25 3ndnD1 ALA 355 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 3ndnD1 LYS 356 H -0.02 0.06 -0.20 -0.55 8.42 7.71 3ndnD1 LYS 356 HA -0.01 0.04 0.73 -0.75 4.32 4.33 3ndnD1 LYS 356 HB2 -0.01 -0.05 0.01 -0.04 1.87 1.78 3ndnD1 LYS 356 HB3 -0.01 0.11 -0.06 -0.04 1.79 1.79 3ndnD1 LYS 356 HG2 -0.01 0.04 0.01 -0.04 1.46 1.45 3ndnD1 LYS 356 HG3 -0.01 -0.06 -0.05 -0.04 1.46 1.29 3ndnD1 LYS 356 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.61 3ndnD1 LYS 356 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.64 3ndnD1 LYS 356 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 3ndnD1 LYS 356 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3ndnD1 SER 357 H -0.01 0.05 0.14 -0.55 8.46 8.10 3ndnD1 SER 357 HA -0.00 0.27 0.62 -0.75 4.49 4.62 3ndnD1 SER 357 HB2 -0.00 -0.06 0.12 -0.04 3.95 3.96 3ndnD1 SER 357 HB3 0.01 0.12 0.06 -0.04 3.93 4.07 3ndnD1 LEU 358 H 0.01 0.51 0.37 -0.55 8.37 8.72 3ndnD1 LEU 358 HA 0.01 0.22 0.97 -0.75 4.35 4.79 3ndnD1 LEU 358 HB2 0.01 0.02 -0.04 -0.04 1.64 1.59 3ndnD1 LEU 358 HB3 0.01 0.03 -0.00 -0.04 1.64 1.64 3ndnD1 LEU 358 HG -0.00 0.13 -0.39 -0.04 1.64 1.34 3ndnD1 LEU 358 HD13 0.00 -0.03 -0.29 -0.04 0.93 0.57 3ndnD1 LEU 358 HD23 -0.00 0.02 -0.25 -0.04 0.89 0.61 3ndnD1 VAL 359 H 0.01 0.61 0.41 -0.55 8.24 8.72 3ndnD1 VAL 359 HA 0.04 0.29 1.15 -0.75 4.13 4.85 3ndnD1 VAL 359 HB 0.04 -0.06 -0.11 -0.04 2.12 1.96 3ndnD1 VAL 359 HG13 0.01 0.03 -0.14 -0.04 0.97 0.82 3ndnD1 VAL 359 HG23 0.04 0.01 -0.06 -0.04 0.95 0.91 3ndnD1 THR 360 H 0.03 0.56 0.40 -0.55 8.28 8.71 3ndnD1 THR 360 HA 0.03 0.10 0.76 -0.75 4.39 4.52 3ndnD1 THR 360 HB 0.04 0.30 -0.21 -0.04 4.32 4.41 3ndnD1 THR 360 HG23 0.05 -0.01 -0.13 -0.04 1.22 1.09 3ndnD1 HIS 361 H 0.10 0.16 0.05 -0.55 8.41 8.18 3ndnD1 HIS 361 HA -0.01 0.34 0.93 -0.75 4.63 5.13 3ndnD1 HIS 361 HB2 0.01 0.09 -0.00 -0.04 3.26 3.32 3ndnD1 HIS 361 HB3 0.04 -0.06 0.15 -0.04 3.20 3.29 3ndnD1 HIS 361 HD2 0.03 0.10 -0.03 -0.04 6.97 7.03 3ndnD1 HIS 361 HE1 0.06 -0.04 -0.04 -0.04 7.75 7.69 3ndnD1 PRO 362 HA 0.03 -0.13 0.25 -0.51 4.44 4.09 3ndnD1 PRO 362 HB2 -0.15 0.11 -0.04 -0.04 2.28 2.16 3ndnD1 PRO 362 HB3 -0.04 0.00 -0.01 -0.04 2.02 1.94 3ndnD1 PRO 362 HG2 -0.08 0.09 -0.10 -0.04 2.03 1.90 3ndnD1 PRO 362 HG3 -0.01 0.02 -0.05 -0.04 2.03 1.95 3ndnD1 PRO 362 HD2 -0.24 0.39 0.09 -0.04 3.68 3.89 3ndnD1 PRO 362 HD3 -0.07 0.31 0.00 -0.04 3.65 3.86 3ndnD1 ALA 363 H -0.43 0.24 -0.28 -0.55 8.40 7.39 3ndnD1 ALA 363 HA -0.03 0.11 0.12 -0.75 4.34 3.78 3ndnD1 ALA 363 HB3 -0.10 0.04 -0.06 -0.04 1.41 1.26 3ndnD1 THR 364 H 0.17 0.29 -0.35 -0.55 8.28 7.85 3ndnD1 THR 364 HA 0.12 0.22 0.89 -0.75 4.39 4.86 3ndnD1 THR 364 HB 0.20 0.01 0.13 -0.04 4.32 4.62 3ndnD1 THR 364 HG23 0.25 -0.01 -0.12 -0.04 1.22 1.30 3ndnD1 THR 365 H 0.09 0.20 -0.29 -0.55 8.28 7.73 3ndnD1 THR 365 HA 0.05 0.21 0.82 -0.75 4.39 4.73 3ndnD1 THR 365 HB 0.05 0.01 0.04 -0.04 4.32 4.37 3ndnD1 THR 365 HG23 0.06 0.02 -0.16 -0.04 1.22 1.10 3ndnD1 THR 366 H 0.07 0.12 0.05 -0.55 8.28 7.97 3ndnD1 THR 366 HA 0.03 0.01 0.37 -0.75 4.39 4.05 3ndnD1 HIS 367 H 0.15 0.65 -0.27 -0.55 8.41 8.40 3ndnD1 HIS 367 HA -0.05 0.14 0.80 -0.75 4.63 4.76 3ndnD1 HIS 367 HB2 -0.03 0.01 -0.13 -0.04 3.26 3.06 3ndnD1 HIS 367 HB3 -0.05 -0.01 0.05 -0.04 3.20 3.15 3ndnD1 HIS 367 HD2 0.00 -0.20 -0.38 -0.04 6.97 6.34 3ndnD1 HIS 367 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.68 3ndnD1 ARG 368 H 0.01 0.54 -0.23 -0.55 8.46 8.23 3ndnD1 ARG 368 HA 0.03 0.19 0.41 -0.75 4.34 4.21 3ndnD1 ALA 369 H -0.05 0.12 -0.14 -0.55 8.40 7.79 3ndnD1 ALA 369 HA -0.02 0.10 0.39 -0.75 4.34 4.05 3ndnD1 ALA 369 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 3ndnD1 MET 370 H -0.02 0.41 -0.17 -0.55 8.47 8.14 3ndnD1 MET 370 HA -0.08 0.17 0.87 -0.75 4.52 4.73 3ndnD1 MET 370 HB2 -0.00 0.22 -0.15 -0.04 2.15 2.17 3ndnD1 MET 370 HB3 -0.03 -0.04 -0.16 -0.04 2.03 1.76 3ndnD1 MET 370 HG2 -0.15 0.02 -0.01 -0.04 2.63 2.44 3ndnD1 MET 370 HG3 -0.11 -0.04 -0.25 -0.04 2.56 2.12 3ndnD1 MET 370 HE3 -0.05 -0.01 -0.07 -0.04 2.10 1.93 3ndnD1 GLY 371 H -0.01 0.20 0.18 -0.55 8.43 8.25 3ndnD1 GLY 371 HA2 -0.01 0.12 0.44 -0.51 4.01 4.05 3ndnD1 GLY 371 HA3 -0.01 0.09 0.60 -0.51 4.01 4.18 3ndnD1 PRO 372 HA -0.00 0.08 0.41 -0.51 4.44 4.42 3ndnD1 PRO 372 HB2 -0.01 0.03 0.07 -0.04 2.28 2.32 3ndnD1 PRO 372 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 3ndnD1 PRO 372 HG2 -0.00 0.07 0.11 -0.04 2.03 2.17 3ndnD1 PRO 372 HG3 -0.00 0.07 0.12 -0.04 2.03 2.18 3ndnD1 PRO 372 HD2 -0.01 0.12 0.25 -0.04 3.68 4.00 3ndnD1 PRO 372 HD3 -0.00 0.16 0.24 -0.04 3.65 4.01 3ndnD1 GLU 373 H -0.01 0.12 -0.22 -0.55 8.60 7.95 3ndnD1 GLU 373 HA -0.01 0.06 0.37 -0.75 4.29 3.96 3ndnD1 GLY 374 H -0.03 0.31 -0.14 -0.55 8.43 8.03 3ndnD1 GLY 374 HA2 -0.04 0.03 0.37 -0.51 4.01 3.86 3ndnD1 GLY 374 HA3 -0.05 0.15 0.26 -0.51 4.01 3.86 3ndnD1 ARG 375 H -0.02 0.40 -0.29 -0.55 8.46 8.00 3ndnD1 ARG 375 HA -0.02 0.06 0.55 -0.75 4.34 4.17 3ndnD1 ARG 375 HB2 -0.01 0.04 0.06 -0.04 1.90 1.94 3ndnD1 ARG 375 HB3 -0.02 0.19 0.04 -0.04 1.80 1.97 3ndnD1 ARG 375 HG2 0.01 -0.07 -0.04 -0.04 1.67 1.53 3ndnD1 ARG 375 HG3 0.00 0.04 -0.09 -0.04 1.67 1.58 3ndnD1 ARG 375 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.13 3ndnD1 ARG 375 HD3 0.02 0.13 -0.03 -0.04 3.22 3.30 3ndnD1 ALA 376 H -0.01 0.49 -0.12 -0.55 8.40 8.21 3ndnD1 ALA 376 HA -0.00 -0.03 0.39 -0.75 4.34 3.94 3ndnD1 ALA 376 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 3ndnD1 ALA 377 H -0.03 0.30 -0.37 -0.55 8.40 7.76 3ndnD1 ALA 377 HA -0.03 0.05 0.35 -0.75 4.34 3.96 3ndnD1 ALA 377 HB3 -0.03 0.04 0.06 -0.04 1.41 1.44 3ndnD1 ILE 378 H -0.03 0.27 -0.44 -0.55 8.25 7.50 3ndnD1 ILE 378 HA -0.04 0.18 0.85 -0.75 4.18 4.40 3ndnD1 ILE 378 HB -0.04 -0.08 0.08 -0.04 1.89 1.81 3ndnD1 ILE 378 HG12 -0.04 0.16 0.09 -0.04 1.49 1.67 3ndnD1 ILE 378 HG13 -0.05 0.01 -0.13 -0.04 1.21 1.00 3ndnD1 ILE 378 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 3ndnD1 ILE 378 HD13 -0.06 -0.04 -0.06 -0.04 0.88 0.68 3ndnD1 GLY 379 H -0.02 0.29 -0.26 -0.55 8.43 7.90 3ndnD1 GLY 379 HA2 -0.00 0.04 0.26 -0.51 4.01 3.80 3ndnD1 GLY 379 HA3 -0.04 0.09 0.50 -0.51 4.01 4.05 3ndnD1 LEU 380 H -0.01 0.58 -0.05 -0.55 8.37 8.35 3ndnD1 LEU 380 HA 0.06 0.14 0.74 -0.75 4.35 4.54 3ndnD1 LEU 380 HB2 -0.07 -0.01 -0.10 -0.04 1.64 1.42 3ndnD1 LEU 380 HB3 -0.06 0.01 0.13 -0.04 1.64 1.69 3ndnD1 LEU 380 HG -0.09 -0.00 -0.11 -0.04 1.64 1.40 3ndnD1 LEU 380 HD13 -0.09 -0.01 -0.10 -0.04 0.93 0.68 3ndnD1 LEU 380 HD23 -0.30 -0.03 -0.11 -0.04 0.89 0.41 3ndnD1 GLY 381 H 0.09 0.25 0.00 -0.55 8.43 8.23 3ndnD1 GLY 381 HA2 0.02 0.13 0.38 -0.51 4.01 4.02 3ndnD1 GLY 381 HA3 0.04 0.02 0.30 -0.51 4.01 3.86 3ndnD1 ASP 382 H 0.01 0.17 0.15 -0.55 8.40 8.18 3ndnD1 ASP 382 HA 0.05 0.13 0.46 -0.75 4.63 4.51 3ndnD1 ASP 382 HB2 0.01 0.01 0.08 -0.04 2.71 2.77 3ndnD1 ASP 382 HB3 0.04 -0.04 0.04 -0.04 2.70 2.70 3ndnD1 GLY 383 H -0.01 -0.00 -0.45 -0.55 8.43 7.43 3ndnD1 GLY 383 HA2 -0.00 0.24 0.59 -0.51 4.01 4.32 3ndnD1 GLY 383 HA3 -0.05 0.02 0.30 -0.51 4.01 3.77 3ndnD1 VAL 384 H -0.11 0.24 -0.31 -0.55 8.24 7.51 3ndnD1 VAL 384 HA -0.37 0.33 0.84 -0.75 4.13 4.18 3ndnD1 VAL 384 HB -0.13 0.01 0.06 -0.04 2.12 2.02 3ndnD1 VAL 384 HG13 -0.10 -0.00 -0.19 -0.04 0.97 0.64 3ndnD1 VAL 384 HG23 -0.01 -0.03 -0.04 -0.04 0.95 0.82 3ndnD1 VAL 385 H -0.60 0.72 0.45 -0.55 8.24 8.26 3ndnD1 VAL 385 HA -0.19 0.14 0.95 -0.75 4.13 4.28 3ndnD1 VAL 385 HB -1.35 0.00 0.07 -0.04 2.12 0.80 3ndnD1 VAL 385 HG13 -0.10 0.00 -0.13 -0.04 0.97 0.71 3ndnD1 VAL 385 HG23 -0.13 0.01 -0.19 -0.04 0.95 0.59 3ndnD1 ARG 386 H -0.06 0.52 0.36 -0.55 8.46 8.72 3ndnD1 ARG 386 HA 0.04 0.27 1.09 -0.75 4.34 4.99 3ndnD1 ARG 386 HB2 0.02 -0.07 -0.00 -0.04 1.90 1.81 3ndnD1 ARG 386 HB3 0.04 -0.06 0.11 -0.04 1.80 1.85 3ndnD1 ARG 386 HG2 0.10 0.07 -0.20 -0.04 1.67 1.60 3ndnD1 ARG 386 HG3 0.12 0.04 -0.06 -0.04 1.67 1.74 3ndnD1 ARG 386 HD2 0.16 -0.01 -0.10 -0.04 3.22 3.22 3ndnD1 ARG 386 HD3 0.11 -0.09 -0.08 -0.04 3.22 3.13 3ndnD1 ILE 387 H 0.13 0.74 0.37 -0.55 8.25 8.94 3ndnD1 ILE 387 HA 0.07 0.28 1.18 -0.75 4.18 4.96 3ndnD1 ILE 387 HB 0.14 -0.00 0.15 -0.04 1.89 2.13 3ndnD1 ILE 387 HG12 0.12 0.03 -0.07 -0.04 1.49 1.53 3ndnD1 ILE 387 HG13 0.24 -0.06 -0.32 -0.04 1.21 1.03 3ndnD1 ILE 387 HG23 0.05 -0.01 -0.21 -0.04 0.93 0.73 3ndnD1 ILE 387 HD13 0.18 -0.00 -0.10 -0.04 0.88 0.91 3ndnD1 SER 388 H 0.04 0.81 0.38 -0.55 8.46 9.14 3ndnD1 SER 388 HA 0.03 0.14 0.97 -0.75 4.49 4.88 3ndnD1 SER 388 HB2 0.02 0.03 0.08 -0.04 3.95 4.05 3ndnD1 SER 388 HB3 0.01 -0.03 0.23 -0.04 3.93 4.10 3ndnD1 VAL 389 H 0.03 0.80 0.39 -0.55 8.24 8.90 3ndnD1 VAL 389 HA 0.01 -0.03 0.61 -0.75 4.13 3.96 3ndnD1 VAL 389 HB 0.03 0.08 0.20 -0.04 2.12 2.39 3ndnD1 VAL 389 HG13 0.01 0.00 -0.14 -0.04 0.97 0.80 3ndnD1 VAL 389 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.80 3ndnD1 GLY 390 H 0.00 -0.04 0.09 -0.55 8.43 7.94 3ndnD1 GLY 390 HA2 -0.00 0.30 0.65 -0.51 4.01 4.45 3ndnD1 GLY 390 HA3 -0.01 0.03 0.11 -0.51 4.01 3.63 3ndnD1 LEU 391 H -0.01 0.56 0.30 -0.55 8.37 8.67 3ndnD1 LEU 391 HA 0.01 0.23 0.87 -0.75 4.35 4.70 3ndnD1 LEU 391 HB2 -0.02 0.00 0.12 -0.04 1.64 1.70 3ndnD1 LEU 391 HB3 -0.04 -0.03 0.18 -0.04 1.64 1.71 3ndnD1 LEU 391 HG -0.01 -0.01 -0.10 -0.04 1.64 1.48 3ndnD1 LEU 391 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.87 3ndnD1 LEU 391 HD23 -0.00 0.02 0.00 -0.04 0.89 0.87 3ndnD1 GLU 392 H -0.01 0.01 0.01 -0.55 8.60 8.06 3ndnD1 GLU 392 HA -0.01 0.09 0.58 -0.75 4.29 4.20 3ndnD1 GLU 392 HB2 -0.01 -0.01 -0.03 -0.04 2.09 1.99 3ndnD1 GLU 392 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.01 3ndnD1 GLU 392 HG2 -0.01 0.06 0.04 -0.04 2.34 2.38 3ndnD1 GLU 392 HG3 -0.01 0.04 0.06 -0.04 2.34 2.38 3ndnD1 ASP 393 H -0.01 0.11 0.14 -0.55 8.40 8.09 3ndnD1 ASP 393 HA -0.00 0.11 0.52 -0.75 4.63 4.51 3ndnD1 ASP 393 HB2 -0.01 0.12 0.17 -0.04 2.71 2.95 3ndnD1 ASP 393 HB3 -0.02 -0.06 0.16 -0.04 2.70 2.74 3ndnD1 THR 394 H -0.01 0.22 0.20 -0.55 8.28 8.14 3ndnD1 THR 394 HA -0.03 0.11 0.34 -0.75 4.39 4.05 3ndnD1 THR 394 HB -0.02 -0.03 0.11 -0.04 4.32 4.34 3ndnD1 THR 394 HG23 -0.04 0.02 -0.02 -0.04 1.22 1.14 3ndnD1 ASP 395 H -0.04 0.09 -0.18 -0.55 8.40 7.73 3ndnD1 ASP 395 HA -0.10 0.13 0.46 -0.75 4.63 4.36 3ndnD1 ASP 395 HB2 -0.04 -0.01 0.04 -0.04 2.71 2.66 3ndnD1 ASP 395 HB3 -0.05 0.06 0.04 -0.04 2.70 2.71 3ndnD1 ASP 396 H -0.04 0.12 -0.30 -0.55 8.40 7.64 3ndnD1 ASP 396 HA -0.04 0.09 0.53 -0.75 4.63 4.46 3ndnD1 ASP 396 HB2 -0.03 0.14 0.10 -0.04 2.71 2.89 3ndnD1 ASP 396 HB3 -0.03 0.01 -0.00 -0.04 2.70 2.64 3ndnD1 LEU 397 H -0.05 0.37 -0.24 -0.55 8.37 7.90 3ndnD1 LEU 397 HA -0.04 0.02 0.50 -0.75 4.35 4.08 3ndnD1 LEU 397 HB2 -0.05 0.13 0.09 -0.04 1.64 1.77 3ndnD1 LEU 397 HB3 -0.04 0.00 -0.05 -0.04 1.64 1.51 3ndnD1 LEU 397 HG -0.03 0.04 -0.16 -0.04 1.64 1.45 3ndnD1 LEU 397 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.71 3ndnD1 LEU 397 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 3ndnD1 ILE 398 H -0.14 0.59 0.01 -0.55 8.25 8.16 3ndnD1 ILE 398 HA -0.30 0.04 0.47 -0.75 4.18 3.63 3ndnD1 ILE 398 HB -0.28 0.02 0.12 -0.04 1.89 1.71 3ndnD1 ILE 398 HG12 -0.44 -0.01 0.01 -0.04 1.49 1.01 3ndnD1 ILE 398 HG13 -0.21 0.08 0.04 -0.04 1.21 1.08 3ndnD1 ILE 398 HG23 -1.07 0.00 -0.11 -0.04 0.93 -0.29 3ndnD1 ILE 398 HD13 -0.26 -0.01 -0.10 -0.04 0.88 0.47 3ndnD1 ALA 399 H -0.12 0.40 -0.33 -0.55 8.40 7.81 3ndnD1 ALA 399 HA -0.07 0.04 0.41 -0.75 4.34 3.96 3ndnD1 ALA 399 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 3ndnD1 ASP 400 H -0.05 0.36 -0.20 -0.55 8.40 7.97 3ndnD1 ASP 400 HA -0.01 0.06 0.45 -0.75 4.63 4.38 3ndnD1 ASP 400 HB2 -0.02 0.11 0.19 -0.04 2.71 2.94 3ndnD1 ASP 400 HB3 -0.02 0.10 0.13 -0.04 2.70 2.88 3ndnD1 ILE 401 H -0.04 0.47 -0.14 -0.55 8.25 7.99 3ndnD1 ILE 401 HA 0.01 0.04 0.40 -0.75 4.18 3.88 3ndnD1 ILE 401 HB -0.03 0.07 0.11 -0.04 1.89 1.99 3ndnD1 ILE 401 HG12 0.03 -0.02 -0.04 -0.04 1.49 1.41 3ndnD1 ILE 401 HG13 -0.01 -0.00 0.02 -0.04 1.21 1.18 3ndnD1 ILE 401 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.72 3ndnD1 ILE 401 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.66 3ndnD1 ASP 402 H -0.00 0.60 -0.12 -0.55 8.40 8.32 3ndnD1 ASP 402 HA 0.15 0.01 0.36 -0.75 4.63 4.40 3ndnD1 ASP 402 HB2 0.18 0.05 0.08 -0.04 2.71 2.98 3ndnD1 ASP 402 HB3 0.08 0.04 0.09 -0.04 2.70 2.86 3ndnD1 ARG 403 H 0.03 0.47 -0.14 -0.55 8.46 8.26 3ndnD1 ARG 403 HA 0.04 0.07 0.47 -0.75 4.34 4.17 3ndnD1 ARG 403 HB2 0.02 -0.04 0.12 -0.04 1.90 1.96 3ndnD1 ARG 403 HB3 0.01 0.06 0.13 -0.04 1.80 1.97 3ndnD1 ARG 403 HG2 0.02 0.07 -0.18 -0.04 1.67 1.54 3ndnD1 ARG 403 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 3ndnD1 ARG 403 HD2 0.01 -0.07 -0.00 -0.04 3.22 3.12 3ndnD1 ARG 403 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 3ndnD1 ALA 404 H 0.02 0.39 -0.24 -0.55 8.40 8.02 3ndnD1 ALA 404 HA 0.02 0.07 0.38 -0.75 4.34 4.06 3ndnD1 ALA 404 HB3 0.02 0.02 0.02 -0.04 1.41 1.44 3ndnD1 LEU 405 H 0.01 0.42 -0.25 -0.55 8.37 8.00 3ndnD1 LEU 405 HA 0.01 0.03 0.53 -0.75 4.35 4.17 3ndnD1 LEU 405 HB2 -0.15 0.11 0.06 -0.04 1.64 1.62 3ndnD1 LEU 405 HB3 -0.14 -0.11 -0.01 -0.04 1.64 1.34 3ndnD1 LEU 405 HG -0.08 0.08 -0.03 -0.04 1.64 1.57 3ndnD1 LEU 405 HD13 -0.58 -0.03 -0.13 -0.04 0.93 0.15 3ndnD1 LEU 405 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.75 3ndnD1 SER 406 H 0.05 0.37 -0.46 -0.55 8.46 7.87 3ndnD1 SER 406 HA 0.06 0.13 0.61 -0.75 4.49 4.55 3ndnD1 SER 406 HB2 0.07 0.03 0.07 -0.04 3.95 4.08 3ndnD1 SER 406 HB3 0.06 -0.08 0.03 -0.04 3.93 3.90