============================================================================= 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. TRP 2 1.040 12.010 15.161 17.965 -99.200 -91.000 TRP6 2 1.020 11.371 14.924 20.226 -99.200 -91.000 TYR 23 0.840 20.782 -6.903 38.054 -99.200 -91.000 TRP 32 1.040 18.100 -20.271 46.197 -99.200 -91.000 TRP6 32 1.020 20.250 -20.340 47.175 -99.200 -91.000 TYR 40 0.840 25.567 -14.235 41.987 -99.200 -91.000 PHE 43 1.000 20.560 -11.991 51.470 -99.200 -91.000 TYR 48 0.840 8.592 -6.983 50.350 -99.200 -91.000 HIS 53 0.900 10.225 -19.278 42.074 -99.200 -91.000 HIS 54 0.900 2.082 -21.631 48.098 -99.200 -91.000 TRP 61 1.040 0.621 -18.348 35.299 -99.200 -91.000 TRP6 61 1.020 0.759 -16.002 35.227 -99.200 -91.000 PHE 68 1.000 -11.782 -18.760 33.648 -99.200 -91.000 HIS 77 0.900 -15.578 0.715 31.999 -99.200 -91.000 TYR 81 0.840 -16.194 -7.045 36.185 -99.200 -91.000 HIS 85 0.900 -10.610 -9.719 34.947 -99.200 -91.000 TRP 95 1.040 -7.223 -9.721 53.221 -99.200 -91.000 TRP6 95 1.020 -5.559 -8.716 51.851 -99.200 -91.000 TYR 98 0.840 -11.107 0.389 52.232 -99.200 -91.000 PHE 104 1.000 -7.015 0.950 38.652 -99.200 -91.000 PHE 108 1.000 4.461 4.683 37.308 -99.200 -91.000 HIS 132 0.900 6.369 4.103 43.305 -99.200 -91.000 PHE 149 1.000 2.815 14.743 54.587 -99.200 -91.000 HIS 151 0.900 9.340 9.823 55.660 -99.200 -91.000 HIS 156 0.900 5.939 20.847 55.911 -99.200 -91.000 PHE 177 1.000 6.597 6.905 53.617 -99.200 -91.000 HIS 196 0.900 -6.822 21.483 58.609 -99.200 -91.000 TRP 199 1.040 -12.767 12.113 51.368 -99.200 -91.000 TRP6 199 1.020 -13.925 11.323 49.468 -99.200 -91.000 HIS 206 0.900 7.419 -1.463 49.202 -99.200 -91.000 TRP 220 1.040 -7.162 -5.399 60.274 -99.200 -91.000 TRP6 220 1.020 -9.402 -5.422 59.538 -99.200 -91.000 PHE 233 1.000 -3.361 -7.273 44.042 -99.200 -91.000 PHE 237 1.000 -1.851 -9.895 47.506 -99.200 -91.000 TYR 253 0.840 -15.019 10.865 40.356 -99.200 -91.000 PHE 257 1.000 -16.390 10.979 35.832 -99.200 -91.000 HIS 260 0.900 -3.332 3.702 33.558 -99.200 -91.000 TYR 263 0.840 -11.280 5.262 26.756 -99.200 -91.000 PHE 301 1.000 20.522 -7.484 58.141 -99.200 -91.000 PHE 310 1.000 28.650 -2.547 57.443 -99.200 -91.000 TRP 343 1.040 22.125 -9.406 42.560 -99.200 -91.000 TRP6 343 1.020 23.743 -9.819 40.884 -99.200 -91.000 HIS 367 0.900 16.208 -14.497 51.412 -99.200 -91.000 HIS 380 0.900 30.441 -10.330 61.704 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1djeA1 SER 2 HA -0.07 0.05 0.17 -0.75 4.49 3.88 1djeA1 SER 2 HB2 0.06 -0.08 0.13 -0.04 3.95 4.03 1djeA1 SER 2 HB3 0.01 0.11 0.07 -0.04 3.93 4.08 1djeA1 TRP 3 H 0.20 0.14 0.13 -0.55 7.97 7.89 1djeA1 TRP 3 HA 0.00 0.17 0.44 -0.75 4.62 4.48 1djeA1 TRP 3 HB2 0.00 -0.03 0.18 -0.04 3.23 3.35 1djeA1 TRP 3 HB3 0.00 0.03 -0.04 -0.04 3.23 3.18 1djeA1 TRP 3 HD1 0.00 -0.00 0.04 -0.04 7.22 7.22 1djeA1 TRP 3 HE1 -0.00 0.03 0.00 -0.04 10.20 10.19 1djeA1 TRP 3 HE3 0.00 -0.07 0.04 -0.04 7.59 7.52 1djeA1 TRP 3 HZ2 -0.00 0.02 -0.01 -0.04 7.44 7.41 1djeA1 TRP 3 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.09 1djeA1 TRP 3 HH2 0.00 0.03 -0.01 -0.04 7.19 7.16 1djeA1 GLN 4 H 0.21 0.11 0.03 -0.55 8.47 8.27 1djeA1 GLN 4 HA 0.13 0.08 0.44 -0.75 4.36 4.25 1djeA1 GLN 4 HB2 0.10 0.02 0.13 -0.04 2.15 2.35 1djeA1 GLN 4 HB3 0.07 0.02 0.06 -0.04 2.02 2.13 1djeA1 GLN 4 HG2 0.04 0.05 0.01 -0.04 2.40 2.46 1djeA1 GLN 4 HG3 0.05 0.00 -0.06 -0.04 2.39 2.34 1djeA1 GLN 4 HE21 0.03 0.04 0.02 -0.04 6.97 7.03 1djeA1 GLN 4 HE22 0.04 -0.04 0.05 -0.04 7.69 7.71 1djeA1 GLU 5 H 0.06 0.11 -0.34 -0.55 8.60 7.89 1djeA1 GLU 5 HA 0.04 0.02 0.46 -0.75 4.29 4.06 1djeA1 GLU 5 HB2 0.00 0.22 0.00 -0.04 2.09 2.27 1djeA1 GLU 5 HB3 0.01 0.01 -0.01 -0.04 1.99 1.96 1djeA1 GLU 5 HG2 0.02 0.01 0.00 -0.04 2.34 2.33 1djeA1 GLU 5 HG3 0.03 -0.15 -0.02 -0.04 2.34 2.16 1djeA1 LYS 6 H 0.04 0.40 -0.29 -0.55 8.42 8.02 1djeA1 LYS 6 HA 0.01 0.03 0.53 -0.75 4.32 4.13 1djeA1 LYS 6 HB2 -0.10 0.05 0.14 -0.04 1.87 1.92 1djeA1 LYS 6 HB3 0.05 0.10 0.24 -0.04 1.79 2.14 1djeA1 LYS 6 HG2 0.09 -0.02 -0.21 -0.04 1.46 1.28 1djeA1 LYS 6 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 1djeA1 LYS 6 HD2 -0.23 0.01 0.00 -0.04 1.69 1.43 1djeA1 LYS 6 HD3 -0.25 -0.02 0.01 -0.04 1.68 1.37 1djeA1 LYS 6 HE2 0.21 -0.02 -0.04 -0.04 2.99 3.10 1djeA1 LYS 6 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.96 1djeA1 ILE 7 H 0.15 0.52 -0.11 -0.55 8.25 8.27 1djeA1 ILE 7 HA 0.11 0.01 0.34 -0.75 4.18 3.89 1djeA1 ILE 7 HB 0.10 0.07 0.26 -0.04 1.89 2.28 1djeA1 ILE 7 HG12 0.22 0.04 -0.07 -0.04 1.49 1.64 1djeA1 ILE 7 HG13 0.07 -0.03 -0.00 -0.04 1.21 1.21 1djeA1 ILE 7 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.85 1djeA1 ILE 7 HD13 0.20 -0.02 -0.05 -0.04 0.88 0.97 1djeA1 ASN 8 H 0.06 0.76 0.07 -0.55 8.53 8.88 1djeA1 ASN 8 HA 0.03 -0.03 0.30 -0.75 4.76 4.31 1djeA1 ASN 8 HB2 0.03 0.04 0.18 -0.04 2.88 3.09 1djeA1 ASN 8 HB3 0.03 -0.03 -0.00 -0.04 2.79 2.75 1djeA1 ASN 8 HD21 0.03 -0.04 -0.03 -0.04 7.03 6.95 1djeA1 ASN 8 HD22 0.03 -0.02 -0.06 -0.04 7.74 7.65 1djeA1 ALA 9 H 0.03 0.65 -0.13 -0.55 8.40 8.40 1djeA1 ALA 9 HA 0.02 -0.02 0.37 -0.75 4.34 3.94 1djeA1 ALA 9 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1djeA1 ALA 10 H 0.04 0.55 -0.25 -0.55 8.40 8.19 1djeA1 ALA 10 HA 0.02 -0.01 0.39 -0.75 4.34 4.00 1djeA1 ALA 10 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 1djeA1 LEU 11 H 0.03 0.52 -0.09 -0.55 8.37 8.28 1djeA1 LEU 11 HA 0.02 0.02 0.38 -0.75 4.35 4.02 1djeA1 LEU 11 HB2 0.02 0.13 0.12 -0.04 1.64 1.87 1djeA1 LEU 11 HB3 0.02 -0.04 0.03 -0.04 1.64 1.61 1djeA1 LEU 11 HG 0.03 0.05 0.01 -0.04 1.64 1.69 1djeA1 LEU 11 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.84 1djeA1 LEU 11 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 1djeA1 ASP 12 H 0.02 0.50 -0.21 -0.55 8.40 8.16 1djeA1 ASP 12 HA 0.01 0.02 0.51 -0.75 4.63 4.42 1djeA1 ASP 12 HB2 0.01 0.15 0.18 -0.04 2.71 3.01 1djeA1 ASP 12 HB3 0.01 -0.06 0.02 -0.04 2.70 2.63 1djeA1 ALA 13 H 0.01 0.58 -0.07 -0.55 8.40 8.37 1djeA1 ALA 13 HA 0.01 0.02 0.44 -0.75 4.34 4.06 1djeA1 ALA 13 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1djeA1 ARG 14 H 0.02 0.44 -0.24 -0.55 8.46 8.12 1djeA1 ARG 14 HA 0.01 0.02 0.37 -0.75 4.34 3.98 1djeA1 ARG 14 HB2 0.02 0.13 0.11 -0.04 1.90 2.12 1djeA1 ARG 14 HB3 0.02 0.09 0.03 -0.04 1.80 1.89 1djeA1 ARG 14 HG2 0.02 -0.05 -0.04 -0.04 1.67 1.55 1djeA1 ARG 14 HG3 0.02 0.05 -0.27 -0.04 1.67 1.43 1djeA1 ARG 14 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1djeA1 ARG 14 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.15 1djeA1 GLY 15 H 0.01 0.51 -0.25 -0.55 8.43 8.16 1djeA1 GLY 15 HA2 0.01 0.07 0.35 -0.51 4.01 3.94 1djeA1 GLY 15 HA3 0.01 0.03 0.31 -0.51 4.01 3.85 1djeA1 ALA 16 H 0.01 0.57 -0.13 -0.55 8.40 8.31 1djeA1 ALA 16 HA 0.01 0.01 0.27 -0.75 4.34 3.87 1djeA1 ALA 16 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 1djeA1 ALA 17 H 0.01 0.42 -0.51 -0.55 8.40 7.78 1djeA1 ALA 17 HA 0.01 0.08 0.63 -0.75 4.34 4.30 1djeA1 ALA 17 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 1djeA1 ASP 18 H 0.01 0.52 -0.75 -0.55 8.40 7.63 1djeA1 ASP 18 HA 0.01 0.12 0.41 -0.75 4.63 4.42 1djeA1 ASP 18 HB2 0.01 -0.01 -0.01 -0.04 2.71 2.65 1djeA1 ASP 18 HB3 0.01 0.08 0.44 -0.04 2.70 3.19 1djeA1 ALA 19 H 0.01 0.30 -0.61 -0.55 8.40 7.55 1djeA1 ALA 19 HA 0.01 -0.00 0.19 -0.75 4.34 3.78 1djeA1 ALA 19 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1djeA1 LEU 20 H 0.02 1.03 0.92 -0.55 8.37 9.80 1djeA1 LEU 20 HA 0.02 -0.04 0.56 -0.75 4.35 4.13 1djeA1 LEU 20 HB2 0.02 0.25 0.22 -0.04 1.64 2.08 1djeA1 LEU 20 HB3 0.02 -0.05 0.04 -0.04 1.64 1.61 1djeA1 LEU 20 HG 0.02 -0.01 -0.05 -0.04 1.64 1.55 1djeA1 LEU 20 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.84 1djeA1 LEU 20 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 1djeA1 ARG 21 H 0.02 0.12 0.20 -0.55 8.46 8.25 1djeA1 ARG 21 HA 0.04 0.16 0.78 -0.75 4.34 4.56 1djeA1 ARG 21 HB2 0.02 -0.05 0.08 -0.04 1.90 1.90 1djeA1 ARG 21 HB3 0.03 -0.02 -0.01 -0.04 1.80 1.75 1djeA1 ARG 21 HG2 0.02 0.10 -0.17 -0.04 1.67 1.59 1djeA1 ARG 21 HG3 0.02 0.04 0.11 -0.04 1.67 1.79 1djeA1 ARG 21 HD2 0.02 -0.03 0.01 -0.04 3.22 3.17 1djeA1 ARG 21 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.12 1djeA1 ARG 22 H 0.06 0.26 0.10 -0.55 8.46 8.33 1djeA1 ARG 22 HA 0.04 0.14 0.98 -0.75 4.34 4.74 1djeA1 ARG 22 HB2 0.07 -0.01 0.02 -0.04 1.90 1.94 1djeA1 ARG 22 HB3 0.07 0.08 -0.06 -0.04 1.80 1.84 1djeA1 ARG 22 HG2 0.04 -0.01 0.01 -0.04 1.67 1.66 1djeA1 ARG 22 HG3 0.04 0.02 -0.48 -0.04 1.67 1.21 1djeA1 ARG 22 HD2 0.05 0.00 -0.07 -0.04 3.22 3.16 1djeA1 ARG 22 HD3 0.04 -0.02 -0.04 -0.04 3.22 3.15 1djeA1 ARG 23 H 0.02 0.11 0.09 -0.55 8.46 8.12 1djeA1 ARG 23 HA -0.09 0.04 0.39 -0.75 4.34 3.92 1djeA1 ARG 23 HB2 -0.02 0.00 0.02 -0.04 1.90 1.86 1djeA1 ARG 23 HB3 -0.10 0.03 -0.04 -0.04 1.80 1.65 1djeA1 ARG 23 HG2 -0.05 0.01 -0.02 -0.04 1.67 1.57 1djeA1 ARG 23 HG3 -0.02 -0.00 0.04 -0.04 1.67 1.65 1djeA1 ARG 23 HD2 -0.05 0.00 -0.03 -0.04 3.22 3.11 1djeA1 ARG 23 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1djeA1 TYR 24 H -0.53 0.16 0.16 -0.55 8.29 7.53 1djeA1 TYR 24 HA 0.05 0.24 0.91 -0.75 4.56 5.00 1djeA1 TYR 24 HB2 0.09 0.04 -0.01 -0.04 3.06 3.14 1djeA1 TYR 24 HB3 0.13 0.06 0.01 -0.04 2.98 3.14 1djeA1 TYR 24 HD2 0.03 0.07 -0.11 -0.04 7.15 7.10 1djeA1 TYR 24 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 1djeA1 PRO 25 HA -0.03 0.04 0.58 -0.51 4.44 4.53 1djeA1 PRO 25 HB2 0.01 0.02 -0.06 -0.04 2.28 2.21 1djeA1 PRO 25 HB3 0.00 0.02 0.05 -0.04 2.02 2.06 1djeA1 PRO 25 HG2 0.05 -0.01 0.12 -0.04 2.03 2.14 1djeA1 PRO 25 HG3 0.04 0.05 0.06 -0.04 2.03 2.14 1djeA1 PRO 25 HD2 0.12 0.11 0.22 -0.04 3.68 4.09 1djeA1 PRO 25 HD3 0.06 0.20 0.08 -0.04 3.65 3.94 1djeA1 VAL 26 H -0.04 0.17 0.19 -0.55 8.24 8.02 1djeA1 VAL 26 HA -0.05 0.21 1.21 -0.75 4.13 4.75 1djeA1 VAL 26 HB -0.11 0.12 0.01 -0.04 2.12 2.10 1djeA1 VAL 26 HG13 -0.08 0.03 -0.25 -0.04 0.97 0.63 1djeA1 VAL 26 HG23 -0.07 -0.03 -0.23 -0.04 0.95 0.58 1djeA1 ALA 27 H -0.04 0.68 0.34 -0.55 8.40 8.84 1djeA1 ALA 27 HA -0.02 0.11 0.72 -0.75 4.34 4.40 1djeA1 ALA 27 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.38 1djeA1 GLN 28 H -0.04 0.29 0.20 -0.55 8.47 8.38 1djeA1 GLN 28 HA 0.01 0.18 0.64 -0.75 4.36 4.44 1djeA1 GLN 28 HB2 0.02 -0.11 -0.05 -0.04 2.15 1.97 1djeA1 GLN 28 HB3 0.06 0.03 -0.03 -0.04 2.02 2.03 1djeA1 GLN 28 HG2 -0.00 -0.06 -0.49 -0.04 2.40 1.81 1djeA1 GLN 28 HG3 -0.01 -0.00 -0.12 -0.04 2.39 2.22 1djeA1 GLN 28 HE21 0.05 -0.00 0.01 -0.04 6.97 6.98 1djeA1 GLN 28 HE22 -0.01 -0.03 -0.07 -0.04 7.69 7.54 1djeA1 GLY 29 H 0.01 0.10 0.12 -0.55 8.43 8.11 1djeA1 GLY 29 HA2 -0.06 0.24 0.93 -0.51 4.01 4.60 1djeA1 GLY 29 HA3 -0.04 0.03 0.24 -0.51 4.01 3.72 1djeA1 ALA 30 H 0.07 0.08 0.11 -0.55 8.40 8.12 1djeA1 ALA 30 HA 0.00 0.15 1.10 -0.75 4.34 4.84 1djeA1 ALA 30 HB3 -0.01 0.00 0.03 -0.04 1.41 1.39 1djeA1 GLY 31 H -0.01 0.12 0.12 -0.55 8.43 8.11 1djeA1 GLY 31 HA2 -0.05 -0.02 0.28 -0.51 4.01 3.71 1djeA1 GLY 31 HA3 -0.00 0.15 0.77 -0.51 4.01 4.42 1djeA1 ARG 32 H -0.25 0.14 0.14 -0.55 8.46 7.94 1djeA1 ARG 32 HA -1.18 0.09 0.29 -0.75 4.34 2.78 1djeA1 ARG 32 HB2 -0.48 0.04 -0.07 -0.04 1.90 1.35 1djeA1 ARG 32 HB3 -0.51 -0.01 0.07 -0.04 1.80 1.31 1djeA1 ARG 32 HG2 -1.68 0.01 -0.15 -0.04 1.67 -0.19 1djeA1 ARG 32 HG3 -0.78 -0.09 0.02 -0.04 1.67 0.78 1djeA1 ARG 32 HD2 -0.19 0.33 0.06 -0.04 3.22 3.39 1djeA1 ARG 32 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1djeA1 TRP 33 H -0.10 0.05 -0.15 -0.55 7.97 7.22 1djeA1 TRP 33 HA -0.08 0.32 1.05 -0.75 4.62 5.15 1djeA1 TRP 33 HB2 -0.12 -0.06 -0.08 -0.04 3.23 2.93 1djeA1 TRP 33 HB3 -0.06 0.04 -0.06 -0.04 3.23 3.11 1djeA1 TRP 33 HD1 -0.15 -0.03 -0.03 -0.04 7.22 6.96 1djeA1 TRP 33 HE1 -0.09 0.01 -0.05 -0.04 10.20 10.03 1djeA1 TRP 33 HE3 -0.01 0.20 -0.25 -0.04 7.59 7.49 1djeA1 TRP 33 HZ2 -0.03 -0.02 -0.05 -0.04 7.44 7.30 1djeA1 TRP 33 HZ3 0.00 0.05 -0.21 -0.04 7.13 6.94 1djeA1 TRP 33 HH2 0.00 0.01 -0.06 -0.04 7.19 7.10 1djeA1 LEU 34 H 0.27 0.73 0.24 -0.55 8.37 9.06 1djeA1 LEU 34 HA -0.02 0.24 0.65 -0.75 4.35 4.46 1djeA1 LEU 34 HB2 -0.12 -0.05 -0.17 -0.04 1.64 1.26 1djeA1 LEU 34 HB3 -0.13 0.01 -0.05 -0.04 1.64 1.43 1djeA1 LEU 34 HG -0.31 0.20 0.08 -0.04 1.64 1.57 1djeA1 LEU 34 HD13 -0.52 -0.01 -0.06 -0.04 0.93 0.29 1djeA1 LEU 34 HD23 -1.15 -0.02 -0.35 -0.04 0.89 -0.67 1djeA1 VAL 35 H -0.04 0.43 0.22 -0.55 8.24 8.29 1djeA1 VAL 35 HA 0.08 0.49 0.96 -0.75 4.13 4.92 1djeA1 VAL 35 HB -0.02 -0.23 0.13 -0.04 2.12 1.96 1djeA1 VAL 35 HG13 -0.02 -0.00 -0.28 -0.04 0.97 0.63 1djeA1 VAL 35 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 1djeA1 ALA 36 H 0.13 0.74 0.23 -0.55 8.40 8.95 1djeA1 ALA 36 HA -0.06 0.08 0.95 -0.75 4.34 4.57 1djeA1 ALA 36 HB3 -0.28 0.04 -0.03 -0.04 1.41 1.10 1djeA1 ASP 37 H 0.02 0.22 0.14 -0.55 8.40 8.24 1djeA1 ASP 37 HA 0.04 0.04 0.35 -0.75 4.63 4.31 1djeA1 ASP 37 HB2 0.13 0.20 -0.10 -0.04 2.71 2.90 1djeA1 ASP 37 HB3 0.07 0.02 0.22 -0.04 2.70 2.97 1djeA1 ASP 38 H 0.02 -0.02 -0.33 -0.55 8.40 7.52 1djeA1 ASP 38 HA -0.00 -0.06 0.10 -0.75 4.63 3.92 1djeA1 ASP 38 HB2 0.00 0.20 0.09 -0.04 2.71 2.96 1djeA1 ASP 38 HB3 -0.01 -0.02 0.15 -0.04 2.70 2.78 1djeA1 ARG 39 H 0.09 0.85 -0.25 -0.55 8.46 8.60 1djeA1 ARG 39 HA -0.06 0.17 1.05 -0.75 4.34 4.75 1djeA1 ARG 39 HB2 -0.03 0.01 0.00 -0.04 1.90 1.84 1djeA1 ARG 39 HB3 0.12 0.08 0.09 -0.04 1.80 2.05 1djeA1 ARG 39 HG2 -0.90 0.06 -0.36 -0.04 1.67 0.44 1djeA1 ARG 39 HG3 -0.27 -0.05 0.07 -0.04 1.67 1.37 1djeA1 ARG 39 HD2 -0.08 -0.04 0.00 -0.04 3.22 3.06 1djeA1 ARG 39 HD3 -0.13 -0.03 -0.05 -0.04 3.22 2.97 1djeA1 GLN 40 H -0.13 0.15 0.18 -0.55 8.47 8.12 1djeA1 GLN 40 HA 0.06 0.12 0.71 -0.75 4.36 4.49 1djeA1 GLN 40 HB2 -0.16 0.01 0.10 -0.04 2.15 2.07 1djeA1 GLN 40 HB3 -0.21 -0.01 -0.01 -0.04 2.02 1.76 1djeA1 GLN 40 HG2 -0.12 -0.02 -0.08 -0.04 2.40 2.14 1djeA1 GLN 40 HG3 -0.23 0.01 0.01 -0.04 2.39 2.13 1djeA1 GLN 40 HE21 -0.18 -0.03 -0.10 -0.04 6.97 6.61 1djeA1 GLN 40 HE22 -0.14 0.03 -0.10 -0.04 7.69 7.43 1djeA1 TYR 41 H 0.40 0.38 0.36 -0.55 8.29 8.87 1djeA1 TYR 41 HA 0.25 0.26 0.94 -0.75 4.56 5.25 1djeA1 TYR 41 HB2 0.15 -0.07 -0.02 -0.04 3.06 3.08 1djeA1 TYR 41 HB3 0.30 0.04 -0.17 -0.04 2.98 3.10 1djeA1 TYR 41 HD2 0.16 0.04 -0.21 -0.04 7.15 7.10 1djeA1 TYR 41 HE2 0.15 0.15 -0.02 -0.04 6.85 7.09 1djeA1 LEU 42 H 0.26 0.77 0.38 -0.55 8.37 9.23 1djeA1 LEU 42 HA -0.46 0.12 0.84 -0.75 4.35 4.10 1djeA1 LEU 42 HB2 0.06 0.07 0.25 -0.04 1.64 1.98 1djeA1 LEU 42 HB3 -0.56 -0.02 0.07 -0.04 1.64 1.09 1djeA1 LEU 42 HG 0.04 0.03 0.09 -0.04 1.64 1.75 1djeA1 LEU 42 HD13 0.14 0.01 0.06 -0.04 0.93 1.10 1djeA1 LEU 42 HD23 -0.81 -0.02 0.06 -0.04 0.89 0.07 1djeA1 ASN 43 H -0.41 0.63 0.24 -0.55 8.53 8.43 1djeA1 ASN 43 HA 0.03 0.07 0.58 -0.75 4.76 4.69 1djeA1 ASN 43 HB2 -0.06 -0.12 -0.74 -0.04 2.88 1.92 1djeA1 ASN 43 HB3 -0.16 0.24 -0.18 -0.04 2.79 2.65 1djeA1 ASN 43 HD21 -0.01 0.21 -0.23 -0.04 7.03 6.96 1djeA1 ASN 43 HD22 -0.03 0.22 -0.59 -0.04 7.74 7.30 1djeA1 PHE 44 H 0.19 0.66 0.26 -0.55 8.34 8.89 1djeA1 PHE 44 HA 0.02 0.34 1.04 -0.75 4.62 5.27 1djeA1 PHE 44 HB2 -0.02 0.10 0.06 -0.04 3.15 3.25 1djeA1 PHE 44 HB3 -0.11 -0.09 0.21 -0.04 3.06 3.03 1djeA1 PHE 44 HD2 -0.19 0.07 -0.13 -0.04 7.28 6.98 1djeA1 PHE 44 HE2 -0.30 -0.03 -0.10 -0.04 7.38 6.91 1djeA1 PHE 44 HZ -0.11 0.01 -0.14 -0.04 7.32 7.04 1djeA1 SER 45 H 0.17 0.01 -0.17 -0.55 8.46 7.93 1djeA1 SER 45 HA 0.17 0.27 0.97 -0.75 4.49 5.14 1djeA1 SER 45 HB2 0.36 -0.02 -0.07 -0.04 3.95 4.18 1djeA1 SER 45 HB3 0.28 -0.03 0.06 -0.04 3.93 4.19 1djeA1 SER 46 H 0.11 0.13 -0.04 -0.55 8.46 8.12 1djeA1 SER 46 HA 0.06 0.26 0.89 -0.75 4.49 4.95 1djeA1 SER 46 HB2 0.00 -0.00 0.27 -0.04 3.95 4.17 1djeA1 SER 46 HB3 0.03 0.20 0.10 -0.04 3.93 4.22 1djeA1 ASN 47 H -0.04 0.18 0.14 -0.55 8.53 8.26 1djeA1 ASN 47 HA -0.25 0.27 0.70 -0.75 4.76 4.73 1djeA1 ASN 47 HB2 -0.15 0.12 0.12 -0.04 2.88 2.93 1djeA1 ASN 47 HB3 -0.34 -0.13 0.18 -0.04 2.79 2.45 1djeA1 ASN 47 HD21 0.08 0.03 -0.02 -0.04 7.03 7.08 1djeA1 ASN 47 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 1djeA1 ASP 48 H -0.07 0.11 -0.36 -0.55 8.40 7.53 1djeA1 ASP 48 HA -0.11 0.28 0.41 -0.75 4.63 4.46 1djeA1 ASP 48 HB2 -0.04 0.06 0.10 -0.04 2.71 2.79 1djeA1 ASP 48 HB3 -0.01 -0.01 0.15 -0.04 2.70 2.79 1djeA1 TYR 49 H -0.42 0.54 -0.22 -0.55 8.29 7.64 1djeA1 TYR 49 HA 0.07 0.19 0.08 -0.75 4.56 4.15 1djeA1 TYR 49 HB2 0.08 -0.04 0.04 -0.04 3.06 3.10 1djeA1 TYR 49 HB3 0.08 0.06 0.09 -0.04 2.98 3.16 1djeA1 TYR 49 HD2 0.10 0.08 0.00 -0.04 7.15 7.29 1djeA1 TYR 49 HE2 0.17 0.03 0.03 -0.04 6.85 7.04 1djeA1 LEU 50 H 0.09 0.10 -0.21 -0.55 8.37 7.81 1djeA1 LEU 50 HA 0.09 0.21 0.96 -0.75 4.35 4.86 1djeA1 LEU 50 HB2 0.03 0.07 0.05 -0.04 1.64 1.75 1djeA1 LEU 50 HB3 0.03 0.04 0.13 -0.04 1.64 1.79 1djeA1 LEU 50 HG 0.13 -0.16 -0.18 -0.04 1.64 1.39 1djeA1 LEU 50 HD13 -0.00 0.07 -0.13 -0.04 0.93 0.82 1djeA1 LEU 50 HD23 0.07 0.04 -0.07 -0.04 0.89 0.89 1djeA1 GLY 51 H 0.05 0.50 -0.07 -0.55 8.43 8.36 1djeA1 GLY 51 HA2 0.02 0.00 0.31 -0.51 4.01 3.84 1djeA1 GLY 51 HA3 0.03 0.14 0.36 -0.51 4.01 4.02 1djeA1 LEU 52 H 0.02 0.07 -0.25 -0.55 8.37 7.67 1djeA1 LEU 52 HA 0.09 0.10 0.39 -0.75 4.35 4.18 1djeA1 LEU 52 HB2 -0.02 0.04 -0.11 -0.04 1.64 1.51 1djeA1 LEU 52 HB3 -0.04 0.16 -0.12 -0.04 1.64 1.60 1djeA1 LEU 52 HG -0.16 -0.05 0.03 -0.04 1.64 1.42 1djeA1 LEU 52 HD13 0.02 0.01 -0.13 -0.04 0.93 0.79 1djeA1 LEU 52 HD23 -0.16 0.01 -0.01 -0.04 0.89 0.69 1djeA1 SER 53 H -0.01 -0.02 -0.22 -0.55 8.46 7.66 1djeA1 SER 53 HA -0.13 0.34 0.41 -0.75 4.49 4.35 1djeA1 SER 53 HB2 -0.10 -0.04 0.10 -0.04 3.95 3.87 1djeA1 SER 53 HB3 -0.08 -0.07 -0.03 -0.04 3.93 3.71 1djeA1 HIS 54 H 0.07 0.16 -0.49 -0.55 8.41 7.60 1djeA1 HIS 54 HA -0.05 0.20 0.75 -0.75 4.63 4.78 1djeA1 HIS 54 HB2 -0.02 0.01 0.05 -0.04 3.26 3.25 1djeA1 HIS 54 HB3 -0.03 0.00 0.15 -0.04 3.20 3.28 1djeA1 HIS 54 HD2 -0.03 -0.03 -0.06 -0.04 6.97 6.80 1djeA1 HIS 54 HE1 -0.04 0.00 0.01 -0.04 7.75 7.68 1djeA1 HIS 55 H 0.09 0.51 -0.25 -0.55 8.41 8.21 1djeA1 HIS 55 HA 0.01 0.14 0.39 -0.75 4.63 4.41 1djeA1 HIS 55 HB2 -0.02 0.06 0.17 -0.04 3.26 3.43 1djeA1 HIS 55 HB3 -0.04 -0.05 0.17 -0.04 3.20 3.24 1djeA1 HIS 55 HD2 -0.02 0.09 -0.02 -0.04 6.97 6.97 1djeA1 HIS 55 HE1 -0.02 0.03 0.04 -0.04 7.75 7.75 1djeA1 PRO 56 HA 0.03 0.11 0.34 -0.51 4.44 4.40 1djeA1 PRO 56 HB2 -0.03 0.00 0.06 -0.04 2.28 2.28 1djeA1 PRO 56 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 1djeA1 PRO 56 HG2 -0.14 0.05 0.12 -0.04 2.03 2.02 1djeA1 PRO 56 HG3 -0.08 0.15 0.15 -0.04 2.03 2.21 1djeA1 PRO 56 HD2 -0.74 0.04 0.22 -0.04 3.68 3.16 1djeA1 PRO 56 HD3 -0.38 0.20 0.29 -0.04 3.65 3.72 1djeA1 GLN 57 H 0.61 0.15 -0.15 -0.55 8.47 8.54 1djeA1 GLN 57 HA 0.08 0.12 0.55 -0.75 4.36 4.35 1djeA1 GLN 57 HB2 0.03 -0.01 0.05 -0.04 2.15 2.19 1djeA1 GLN 57 HB3 -0.00 0.03 -0.03 -0.04 2.02 1.98 1djeA1 GLN 57 HG2 0.06 0.03 0.02 -0.04 2.40 2.47 1djeA1 GLN 57 HG3 0.18 -0.03 0.01 -0.04 2.39 2.52 1djeA1 GLN 57 HE21 0.06 0.00 0.00 -0.04 6.97 6.99 1djeA1 GLN 57 HE22 0.09 0.00 0.00 -0.04 7.69 7.75 1djeA1 ILE 58 H 0.13 0.16 -0.29 -0.55 8.25 7.70 1djeA1 ILE 58 HA 0.01 0.04 0.48 -0.75 4.18 3.96 1djeA1 ILE 58 HB -0.00 0.17 0.10 -0.04 1.89 2.11 1djeA1 ILE 58 HG12 -0.11 0.00 -0.14 -0.04 1.49 1.20 1djeA1 ILE 58 HG13 -0.19 -0.17 -0.08 -0.04 1.21 0.73 1djeA1 ILE 58 HG23 -0.02 0.03 -0.07 -0.04 0.93 0.83 1djeA1 ILE 58 HD13 -0.12 0.05 0.05 -0.04 0.88 0.81 1djeA1 ILE 59 H 0.04 0.58 -0.09 -0.55 8.25 8.24 1djeA1 ILE 59 HA -0.03 0.04 0.43 -0.75 4.18 3.87 1djeA1 ILE 59 HB 0.02 0.03 0.10 -0.04 1.89 2.00 1djeA1 ILE 59 HG12 -0.15 -0.03 0.02 -0.04 1.49 1.29 1djeA1 ILE 59 HG13 -0.08 0.08 -0.07 -0.04 1.21 1.10 1djeA1 ILE 59 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 1djeA1 ILE 59 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.69 1djeA1 ARG 60 H 0.06 0.48 -0.32 -0.55 8.46 8.13 1djeA1 ARG 60 HA 0.07 0.02 0.37 -0.75 4.34 4.06 1djeA1 ARG 60 HB2 0.05 0.19 0.22 -0.04 1.90 2.31 1djeA1 ARG 60 HB3 0.04 -0.03 -0.03 -0.04 1.80 1.73 1djeA1 ARG 60 HG2 0.03 -0.03 0.03 -0.04 1.67 1.65 1djeA1 ARG 60 HG3 0.04 -0.03 0.03 -0.04 1.67 1.66 1djeA1 ARG 60 HD2 0.03 0.21 0.03 -0.04 3.22 3.45 1djeA1 ARG 60 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.16 1djeA1 ALA 61 H 0.08 0.51 -0.19 -0.55 8.40 8.24 1djeA1 ALA 61 HA 0.05 -0.01 0.48 -0.75 4.34 4.11 1djeA1 ALA 61 HB3 0.05 0.02 -0.01 -0.04 1.41 1.43 1djeA1 TRP 62 H 0.27 0.50 -0.27 -0.55 7.97 7.91 1djeA1 TRP 62 HA 0.00 0.11 0.43 -0.75 4.62 4.41 1djeA1 TRP 62 HB2 -0.01 -0.02 0.11 -0.04 3.23 3.27 1djeA1 TRP 62 HB3 -0.01 0.15 0.20 -0.04 3.23 3.54 1djeA1 TRP 62 HD1 -0.00 0.04 -0.23 -0.04 7.22 6.99 1djeA1 TRP 62 HE1 -0.00 -0.01 -0.06 -0.04 10.20 10.09 1djeA1 TRP 62 HE3 -0.01 0.02 0.02 -0.04 7.59 7.58 1djeA1 TRP 62 HZ2 -0.00 0.00 -0.03 -0.04 7.44 7.37 1djeA1 TRP 62 HZ3 0.00 -0.05 -0.00 -0.04 7.13 7.04 1djeA1 TRP 62 HH2 0.00 -0.02 -0.02 -0.04 7.19 7.11 1djeA1 GLN 63 H 0.25 0.49 -0.14 -0.55 8.47 8.53 1djeA1 GLN 63 HA 0.12 0.04 0.48 -0.75 4.36 4.24 1djeA1 GLN 63 HB2 0.10 0.06 0.20 -0.04 2.15 2.47 1djeA1 GLN 63 HB3 0.07 -0.04 0.00 -0.04 2.02 2.01 1djeA1 GLN 63 HG2 0.17 -0.04 0.02 -0.04 2.40 2.51 1djeA1 GLN 63 HG3 0.27 0.07 0.07 -0.04 2.39 2.76 1djeA1 GLN 63 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.93 1djeA1 GLN 63 HE22 0.08 -0.01 -0.01 -0.04 7.69 7.70 1djeA1 GLN 64 H 0.05 0.82 0.09 -0.55 8.47 8.88 1djeA1 GLN 64 HA -0.02 0.04 0.51 -0.75 4.36 4.13 1djeA1 GLN 64 HB2 0.02 0.17 0.16 -0.04 2.15 2.45 1djeA1 GLN 64 HB3 -0.02 -0.04 -0.08 -0.04 2.02 1.84 1djeA1 GLN 64 HG2 -0.02 -0.01 0.02 -0.04 2.40 2.34 1djeA1 GLN 64 HG3 -0.02 -0.02 0.06 -0.04 2.39 2.37 1djeA1 GLN 64 HE21 0.02 -0.03 0.03 -0.04 6.97 6.94 1djeA1 GLN 64 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.61 1djeA1 GLY 65 H 0.02 0.62 -0.26 -0.55 8.43 8.26 1djeA1 GLY 65 HA2 0.09 -0.02 0.42 -0.51 4.01 3.99 1djeA1 GLY 65 HA3 0.05 0.05 0.32 -0.51 4.01 3.93 1djeA1 ALA 66 H -0.08 0.39 -0.44 -0.55 8.40 7.73 1djeA1 ALA 66 HA -0.08 0.28 0.48 -0.75 4.34 4.26 1djeA1 ALA 66 HB3 -0.13 0.01 0.06 -0.04 1.41 1.31 1djeA1 GLU 67 H -0.07 0.29 -0.21 -0.55 8.60 8.07 1djeA1 GLU 67 HA -0.07 0.02 0.45 -0.75 4.29 3.94 1djeA1 GLU 67 HB2 -0.05 0.02 0.21 -0.04 2.09 2.22 1djeA1 GLU 67 HB3 -0.09 0.02 0.05 -0.04 1.99 1.93 1djeA1 GLU 67 HG2 -0.05 -0.02 0.02 -0.04 2.34 2.24 1djeA1 GLU 67 HG3 -0.05 -0.00 0.09 -0.04 2.34 2.33 1djeA1 GLN 68 H -0.20 0.47 -0.08 -0.55 8.47 8.11 1djeA1 GLN 68 HA -0.33 0.06 0.47 -0.75 4.36 3.81 1djeA1 GLN 68 HB2 -0.39 -0.01 0.07 -0.04 2.15 1.78 1djeA1 GLN 68 HB3 -0.90 0.02 0.08 -0.04 2.02 1.19 1djeA1 GLN 68 HG2 -1.99 -0.01 -0.17 -0.04 2.40 0.18 1djeA1 GLN 68 HG3 -0.56 -0.00 0.04 -0.04 2.39 1.83 1djeA1 GLN 68 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.84 1djeA1 GLN 68 HE22 -0.20 -0.00 -0.03 -0.04 7.69 7.42 1djeA1 PHE 69 H -0.13 0.56 -0.05 -0.55 8.34 8.17 1djeA1 PHE 69 HA -0.07 0.14 0.85 -0.75 4.62 4.79 1djeA1 PHE 69 HB2 -0.12 0.15 0.04 -0.04 3.15 3.17 1djeA1 PHE 69 HB3 -0.11 -0.07 0.09 -0.04 3.06 2.93 1djeA1 PHE 69 HD2 -0.10 0.09 -0.00 -0.04 7.28 7.22 1djeA1 PHE 69 HE2 -0.09 -0.01 -0.03 -0.04 7.38 7.20 1djeA1 PHE 69 HZ -0.09 -0.02 -0.05 -0.04 7.32 7.13 1djeA1 GLY 70 H -0.04 0.36 -0.13 -0.55 8.43 8.07 1djeA1 GLY 70 HA2 -0.03 0.05 0.37 -0.51 4.01 3.89 1djeA1 GLY 70 HA3 -0.01 0.04 0.60 -0.51 4.01 4.13 1djeA1 ILE 71 H -0.03 0.05 0.13 -0.55 8.25 7.85 1djeA1 ILE 71 HA -0.11 0.13 0.80 -0.75 4.18 4.24 1djeA1 ILE 71 HB -0.04 -0.10 0.24 -0.04 1.89 1.95 1djeA1 ILE 71 HG12 -0.05 -0.00 -0.03 -0.04 1.49 1.36 1djeA1 ILE 71 HG13 -0.05 0.01 0.01 -0.04 1.21 1.14 1djeA1 ILE 71 HG23 -0.09 -0.01 -0.05 -0.04 0.93 0.74 1djeA1 ILE 71 HD13 -0.13 0.04 -0.15 -0.04 0.88 0.60 1djeA1 GLY 72 H -0.03 0.07 0.16 -0.55 8.43 8.08 1djeA1 GLY 72 HA2 -0.02 0.01 0.42 -0.51 4.01 3.91 1djeA1 GLY 72 HA3 -0.01 -0.01 0.37 -0.51 4.01 3.85 1djeA1 SER 73 H 0.00 0.14 0.14 -0.55 8.46 8.20 1djeA1 SER 73 HA -0.01 0.16 0.53 -0.75 4.49 4.41 1djeA1 SER 73 HB2 0.08 0.03 0.10 -0.04 3.95 4.12 1djeA1 SER 73 HB3 0.09 0.14 0.01 -0.04 3.93 4.13 1djeA1 GLY 74 H 0.01 -0.02 -0.20 -0.55 8.43 7.67 1djeA1 GLY 74 HA2 0.01 -0.01 0.24 -0.51 4.01 3.73 1djeA1 GLY 74 HA3 0.01 0.25 0.55 -0.51 4.01 4.31 1djeA1 GLY 75 H 0.02 0.15 -0.17 -0.55 8.43 7.89 1djeA1 GLY 75 HA2 0.02 0.06 0.32 -0.51 4.01 3.90 1djeA1 GLY 75 HA3 0.02 0.07 0.39 -0.51 4.01 3.99 1djeA1 SER 76 H 0.02 0.17 0.09 -0.55 8.46 8.19 1djeA1 SER 76 HA 0.01 0.24 0.79 -0.75 4.49 4.77 1djeA1 SER 76 HB2 0.00 0.06 -0.12 -0.04 3.95 3.85 1djeA1 SER 76 HB3 0.00 -0.04 0.08 -0.04 3.93 3.92 1djeA1 GLY 77 H -0.02 0.36 0.16 -0.55 8.43 8.38 1djeA1 GLY 77 HA2 0.04 0.00 -0.01 -0.51 4.01 3.54 1djeA1 GLY 77 HA3 -0.09 0.07 0.25 -0.51 4.01 3.73 1djeA1 HIS 78 H 0.09 0.07 -0.41 -0.55 8.41 7.61 1djeA1 HIS 78 HA -0.12 0.20 0.68 -0.75 4.63 4.63 1djeA1 HIS 78 HB2 -0.16 0.07 0.09 -0.04 3.26 3.23 1djeA1 HIS 78 HB3 -0.13 0.00 0.12 -0.04 3.20 3.15 1djeA1 HIS 78 HD2 -0.15 -0.03 0.04 -0.04 6.97 6.78 1djeA1 HIS 78 HE1 -0.19 -0.09 -0.11 -0.04 7.75 7.32 1djeA1 VAL 79 H 0.02 0.20 -0.52 -0.55 8.24 7.39 1djeA1 VAL 79 HA 0.01 0.26 0.84 -0.75 4.13 4.48 1djeA1 VAL 79 HB 0.02 -0.17 0.20 -0.04 2.12 2.12 1djeA1 VAL 79 HG13 0.01 0.02 0.05 -0.04 0.97 1.02 1djeA1 VAL 79 HG23 0.01 0.02 -0.15 -0.04 0.95 0.79 1djeA1 SER 80 H 0.02 0.10 0.07 -0.55 8.46 8.10 1djeA1 SER 80 HA 0.02 0.27 0.80 -0.75 4.49 4.82 1djeA1 SER 80 HB2 0.01 0.03 0.14 -0.04 3.95 4.08 1djeA1 SER 80 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 1djeA1 GLY 81 H 0.04 0.46 -0.39 -0.55 8.43 7.98 1djeA1 GLY 81 HA2 0.05 0.27 0.45 -0.51 4.01 4.27 1djeA1 GLY 81 HA3 0.05 0.03 -0.11 -0.51 4.01 3.47 1djeA1 TYR 82 H 0.13 0.28 -0.40 -0.55 8.29 7.76 1djeA1 TYR 82 HA 0.10 0.06 0.98 -0.75 4.56 4.95 1djeA1 TYR 82 HB2 -0.07 0.14 0.13 -0.04 3.06 3.21 1djeA1 TYR 82 HB3 -0.04 0.05 0.17 -0.04 2.98 3.12 1djeA1 TYR 82 HD2 -0.06 0.00 0.04 -0.04 7.15 7.09 1djeA1 TYR 82 HE2 -0.04 -0.03 -0.06 -0.04 6.85 6.68 1djeA1 SER 83 H 0.34 0.15 0.09 -0.55 8.46 8.49 1djeA1 SER 83 HA -0.22 0.22 0.49 -0.75 4.49 4.23 1djeA1 SER 83 HB2 -0.43 0.22 0.10 -0.04 3.95 3.80 1djeA1 SER 83 HB3 -0.92 -0.19 0.18 -0.04 3.93 2.96 1djeA1 VAL 84 H -0.24 0.27 0.19 -0.55 8.24 7.92 1djeA1 VAL 84 HA -0.26 0.11 0.54 -0.75 4.13 3.76 1djeA1 VAL 84 HB -0.11 0.02 0.04 -0.04 2.12 2.04 1djeA1 VAL 84 HG13 -0.09 0.04 0.09 -0.04 0.97 0.97 1djeA1 VAL 84 HG23 -0.11 0.02 -0.00 -0.04 0.95 0.81 1djeA1 VAL 85 H -0.45 0.09 -0.27 -0.55 8.24 7.06 1djeA1 VAL 85 HA -0.20 0.14 0.54 -0.75 4.13 3.86 1djeA1 VAL 85 HB -0.60 -0.04 0.05 -0.04 2.12 1.49 1djeA1 VAL 85 HG13 -0.21 0.03 -0.14 -0.04 0.97 0.61 1djeA1 VAL 85 HG23 -0.70 0.02 -0.00 -0.04 0.95 0.23 1djeA1 HIS 86 H -0.47 0.14 -0.10 -0.55 8.41 7.43 1djeA1 HIS 86 HA -0.10 0.02 0.51 -0.75 4.63 4.31 1djeA1 HIS 86 HB2 -0.32 0.16 0.19 -0.04 3.26 3.26 1djeA1 HIS 86 HB3 0.02 -0.01 0.07 -0.04 3.20 3.23 1djeA1 HIS 86 HD2 -0.07 -0.05 -0.01 -0.04 6.97 6.80 1djeA1 HIS 86 HE1 -0.07 0.14 0.08 -0.04 7.75 7.86 1djeA1 GLN 87 H -0.39 0.53 -0.10 -0.55 8.47 7.96 1djeA1 GLN 87 HA 0.06 0.02 0.36 -0.75 4.36 4.05 1djeA1 GLN 87 HB2 -0.54 0.05 0.06 -0.04 2.15 1.68 1djeA1 GLN 87 HB3 -0.19 0.08 0.09 -0.04 2.02 1.96 1djeA1 GLN 87 HG2 0.01 -0.02 -0.13 -0.04 2.40 2.22 1djeA1 GLN 87 HG3 0.15 -0.01 0.04 -0.04 2.39 2.53 1djeA1 GLN 87 HE21 0.05 0.02 -0.01 -0.04 6.97 6.99 1djeA1 GLN 87 HE22 0.11 -0.01 -0.00 -0.04 7.69 7.75 1djeA1 ALA 88 H -0.11 0.44 -0.27 -0.55 8.40 7.91 1djeA1 ALA 88 HA -0.02 0.04 0.42 -0.75 4.34 4.02 1djeA1 ALA 88 HB3 -0.06 0.02 0.08 -0.04 1.41 1.41 1djeA1 LEU 89 H -0.05 0.53 -0.23 -0.55 8.37 8.08 1djeA1 LEU 89 HA -0.04 0.02 0.41 -0.75 4.35 3.98 1djeA1 LEU 89 HB2 -0.06 0.04 0.09 -0.04 1.64 1.66 1djeA1 LEU 89 HB3 -0.01 0.09 0.21 -0.04 1.64 1.90 1djeA1 LEU 89 HG -0.02 -0.02 -0.28 -0.04 1.64 1.28 1djeA1 LEU 89 HD13 -0.16 -0.02 -0.12 -0.04 0.93 0.60 1djeA1 LEU 89 HD23 -0.09 -0.00 -0.02 -0.04 0.89 0.73 1djeA1 GLU 90 H 0.04 0.69 -0.07 -0.55 8.60 8.72 1djeA1 GLU 90 HA 0.09 -0.08 0.34 -0.75 4.29 3.88 1djeA1 GLU 90 HB2 0.09 0.15 0.18 -0.04 2.09 2.48 1djeA1 GLU 90 HB3 0.08 0.04 0.06 -0.04 1.99 2.14 1djeA1 GLU 90 HG2 0.08 -0.17 -0.20 -0.04 2.34 2.01 1djeA1 GLU 90 HG3 0.10 0.05 0.03 -0.04 2.34 2.47 1djeA1 GLU 91 H 0.05 0.58 -0.14 -0.55 8.60 8.55 1djeA1 GLU 91 HA 0.07 0.01 0.40 -0.75 4.29 4.02 1djeA1 GLU 91 HB2 0.02 0.10 0.15 -0.04 2.09 2.32 1djeA1 GLU 91 HB3 0.04 -0.04 0.01 -0.04 1.99 1.97 1djeA1 GLU 91 HG2 0.05 -0.04 0.06 -0.04 2.34 2.37 1djeA1 GLU 91 HG3 0.05 0.23 0.14 -0.04 2.34 2.72 1djeA1 GLU 92 H 0.03 0.60 -0.15 -0.55 8.60 8.54 1djeA1 GLU 92 HA 0.05 0.03 0.55 -0.75 4.29 4.17 1djeA1 GLU 92 HB2 -0.02 0.06 0.12 -0.04 2.09 2.22 1djeA1 GLU 92 HB3 -0.04 -0.05 0.02 -0.04 1.99 1.88 1djeA1 GLU 92 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.26 1djeA1 GLU 92 HG3 -0.00 0.12 0.08 -0.04 2.34 2.49 1djeA1 LEU 93 H 0.10 0.57 -0.18 -0.55 8.37 8.32 1djeA1 LEU 93 HA 0.38 0.05 0.52 -0.75 4.35 4.54 1djeA1 LEU 93 HB2 0.16 0.10 0.12 -0.04 1.64 1.99 1djeA1 LEU 93 HB3 0.28 -0.10 -0.07 -0.04 1.64 1.71 1djeA1 LEU 93 HG 0.06 0.14 -0.04 -0.04 1.64 1.77 1djeA1 LEU 93 HD13 0.17 -0.05 -0.20 -0.04 0.93 0.81 1djeA1 LEU 93 HD23 0.25 -0.02 -0.09 -0.04 0.89 0.98 1djeA1 ALA 94 H 0.14 0.64 -0.08 -0.55 8.40 8.55 1djeA1 ALA 94 HA 0.18 -0.07 0.24 -0.75 4.34 3.93 1djeA1 ALA 94 HB3 0.12 0.06 -0.25 -0.04 1.41 1.30 1djeA1 GLU 95 H 0.14 0.47 -0.25 -0.55 8.60 8.42 1djeA1 GLU 95 HA 0.12 0.06 0.43 -0.75 4.29 4.15 1djeA1 GLU 95 HB2 0.09 0.09 0.12 -0.04 2.09 2.35 1djeA1 GLU 95 HB3 0.12 0.02 0.09 -0.04 1.99 2.17 1djeA1 GLU 95 HG2 0.08 -0.02 0.01 -0.04 2.34 2.38 1djeA1 GLU 95 HG3 0.06 -0.04 -0.02 -0.04 2.34 2.30 1djeA1 TRP 96 H 0.31 0.45 -0.17 -0.55 7.97 8.01 1djeA1 TRP 96 HA -0.09 0.01 0.47 -0.75 4.62 4.25 1djeA1 TRP 96 HB2 -0.01 0.11 0.17 -0.04 3.23 3.46 1djeA1 TRP 96 HB3 0.03 0.08 0.18 -0.04 3.23 3.48 1djeA1 TRP 96 HD1 -0.16 -0.02 0.04 -0.04 7.22 7.04 1djeA1 TRP 96 HE1 -0.14 0.35 -0.05 -0.04 10.20 10.31 1djeA1 TRP 96 HE3 0.12 0.01 -0.00 -0.04 7.59 7.68 1djeA1 TRP 96 HZ2 -0.02 0.14 -0.23 -0.04 7.44 7.29 1djeA1 TRP 96 HZ3 0.35 -0.13 -0.08 -0.04 7.13 7.23 1djeA1 TRP 96 HH2 0.34 -0.17 -0.06 -0.04 7.19 7.26 1djeA1 LEU 97 H 0.18 0.46 -0.24 -0.55 8.37 8.22 1djeA1 LEU 97 HA -0.33 0.11 0.47 -0.75 4.35 3.85 1djeA1 LEU 97 HB2 0.11 0.04 0.00 -0.04 1.64 1.75 1djeA1 LEU 97 HB3 0.08 -0.09 0.04 -0.04 1.64 1.62 1djeA1 LEU 97 HG -0.31 0.04 -0.07 -0.04 1.64 1.25 1djeA1 LEU 97 HD13 0.01 -0.05 -0.08 -0.04 0.93 0.77 1djeA1 LEU 97 HD23 -0.93 -0.02 -0.00 -0.04 0.89 -0.10 1djeA1 GLY 98 H 0.16 0.35 -0.30 -0.55 8.43 8.11 1djeA1 GLY 98 HA2 0.15 0.06 0.26 -0.51 4.01 3.97 1djeA1 GLY 98 HA3 0.22 0.03 0.43 -0.51 4.01 4.18 1djeA1 TYR 99 H 0.29 0.43 0.07 -0.55 8.29 8.53 1djeA1 TYR 99 HA 0.02 0.20 0.91 -0.75 4.56 4.94 1djeA1 TYR 99 HB2 0.05 -0.03 -0.04 -0.04 3.06 3.00 1djeA1 TYR 99 HB3 0.02 -0.04 0.06 -0.04 2.98 2.98 1djeA1 TYR 99 HD2 -0.00 -0.09 -0.38 -0.04 7.15 6.64 1djeA1 TYR 99 HE2 -0.04 0.12 -0.17 -0.04 6.85 6.73 1djeA1 SER 100 H 0.14 0.12 0.12 -0.55 8.46 8.29 1djeA1 SER 100 HA 0.07 0.14 0.48 -0.75 4.49 4.42 1djeA1 SER 100 HB2 0.03 0.02 0.13 -0.04 3.95 4.10 1djeA1 SER 100 HB3 0.07 -0.08 0.27 -0.04 3.93 4.14 1djeA1 ARG 101 H 0.14 0.50 0.19 -0.55 8.46 8.73 1djeA1 ARG 101 HA 0.08 0.20 0.84 -0.75 4.34 4.70 1djeA1 ARG 101 HB2 0.07 0.03 -0.16 -0.04 1.90 1.79 1djeA1 ARG 101 HB3 0.05 0.03 -0.08 -0.04 1.80 1.77 1djeA1 ARG 101 HG2 0.06 -0.15 -0.48 -0.04 1.67 1.06 1djeA1 ARG 101 HG3 0.05 -0.03 -0.13 -0.04 1.67 1.52 1djeA1 ARG 101 HD2 0.05 0.17 -0.02 -0.04 3.22 3.38 1djeA1 ARG 101 HD3 0.04 -0.03 -0.07 -0.04 3.22 3.12 1djeA1 ALA 102 H 0.07 0.26 0.15 -0.55 8.40 8.33 1djeA1 ALA 102 HA 0.05 0.33 0.75 -0.75 4.34 4.71 1djeA1 ALA 102 HB3 0.10 -0.01 0.02 -0.04 1.41 1.48 1djeA1 LEU 103 H 0.08 0.53 0.27 -0.55 8.37 8.71 1djeA1 LEU 103 HA -0.01 0.20 0.98 -0.75 4.35 4.77 1djeA1 LEU 103 HB2 0.12 -0.09 0.09 -0.04 1.64 1.72 1djeA1 LEU 103 HB3 -0.17 0.08 -0.03 -0.04 1.64 1.48 1djeA1 LEU 103 HG 0.04 -0.06 -0.32 -0.04 1.64 1.25 1djeA1 LEU 103 HD13 0.07 0.02 -0.07 -0.04 0.93 0.91 1djeA1 LEU 103 HD23 -0.07 0.04 -0.03 -0.04 0.89 0.79 1djeA1 LEU 104 H -0.06 0.17 0.13 -0.55 8.37 8.06 1djeA1 LEU 104 HA 0.10 0.21 0.83 -0.75 4.35 4.73 1djeA1 LEU 104 HB2 -0.11 -0.01 0.10 -0.04 1.64 1.59 1djeA1 LEU 104 HB3 0.02 0.02 0.07 -0.04 1.64 1.72 1djeA1 LEU 104 HG 0.05 -0.00 0.04 -0.04 1.64 1.69 1djeA1 LEU 104 HD13 0.07 0.01 0.06 -0.04 0.93 1.03 1djeA1 LEU 104 HD23 0.14 -0.00 -0.13 -0.04 0.89 0.86 1djeA1 PHE 105 H 0.18 0.72 0.39 -0.55 8.34 9.07 1djeA1 PHE 105 HA -0.03 0.24 0.76 -0.75 4.62 4.83 1djeA1 PHE 105 HB2 -0.08 -0.05 -0.13 -0.04 3.15 2.85 1djeA1 PHE 105 HB3 -0.10 -0.14 -0.03 -0.04 3.06 2.75 1djeA1 PHE 105 HD2 -0.07 -0.03 -0.26 -0.04 7.28 6.87 1djeA1 PHE 105 HE2 0.02 -0.03 -0.14 -0.04 7.38 7.18 1djeA1 PHE 105 HZ 0.03 0.04 -0.12 -0.04 7.32 7.22 1djeA1 ILE 106 H 0.12 0.23 0.10 -0.55 8.25 8.15 1djeA1 ILE 106 HA 0.07 0.13 0.45 -0.75 4.18 4.07 1djeA1 ILE 106 HB 0.06 0.13 0.07 -0.04 1.89 2.11 1djeA1 ILE 106 HG12 0.06 0.08 -0.01 -0.04 1.49 1.57 1djeA1 ILE 106 HG13 0.06 -0.06 0.06 -0.04 1.21 1.23 1djeA1 ILE 106 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.83 1djeA1 ILE 106 HD13 0.05 0.02 -0.03 -0.04 0.88 0.88 1djeA1 SER 107 H 0.06 0.22 -0.18 -0.55 8.46 8.01 1djeA1 SER 107 HA 0.00 0.09 0.41 -0.75 4.49 4.23 1djeA1 SER 107 HB2 0.03 -0.04 0.16 -0.04 3.95 4.06 1djeA1 SER 107 HB3 0.03 0.28 -0.07 -0.04 3.93 4.12 1djeA1 GLY 108 H -0.06 0.22 0.10 -0.55 8.43 8.14 1djeA1 GLY 108 HA2 -0.19 0.15 0.39 -0.51 4.01 3.84 1djeA1 GLY 108 HA3 -0.17 0.07 0.28 -0.51 4.01 3.69 1djeA1 PHE 109 H 0.10 0.10 -0.05 -0.55 8.34 7.94 1djeA1 PHE 109 HA -0.04 0.05 0.41 -0.75 4.62 4.29 1djeA1 PHE 109 HB2 0.01 0.00 0.09 -0.04 3.15 3.22 1djeA1 PHE 109 HB3 -0.01 0.01 0.00 -0.04 3.06 3.02 1djeA1 PHE 109 HD2 0.10 -0.01 -0.18 -0.04 7.28 7.15 1djeA1 PHE 109 HE2 0.04 0.06 -0.06 -0.04 7.38 7.38 1djeA1 PHE 109 HZ 0.03 0.10 -0.08 -0.04 7.32 7.33 1djeA1 ALA 110 H 0.06 0.03 -0.31 -0.55 8.40 7.64 1djeA1 ALA 110 HA -0.17 0.15 0.52 -0.75 4.34 4.08 1djeA1 ALA 110 HB3 -0.46 0.03 -0.02 -0.04 1.41 0.91 1djeA1 ALA 111 H -0.30 0.33 -0.28 -0.55 8.40 7.60 1djeA1 ALA 111 HA -1.61 0.08 0.35 -0.75 4.34 2.40 1djeA1 ALA 111 HB3 -0.57 0.01 -0.05 -0.04 1.41 0.76 1djeA1 ASN 112 H -0.27 0.56 -0.13 -0.55 8.53 8.14 1djeA1 ASN 112 HA -0.18 0.04 0.31 -0.75 4.76 4.18 1djeA1 ASN 112 HB2 -0.23 0.06 0.05 -0.04 2.88 2.72 1djeA1 ASN 112 HB3 -0.17 0.03 -0.24 -0.04 2.79 2.38 1djeA1 ASN 112 HD21 -0.19 -0.09 -0.06 -0.04 7.03 6.65 1djeA1 ASN 112 HD22 -0.19 -0.07 -0.11 -0.04 7.74 7.32 1djeA1 GLN 113 H -0.15 0.41 -0.19 -0.55 8.47 7.99 1djeA1 GLN 113 HA -0.04 0.09 0.42 -0.75 4.36 4.08 1djeA1 GLN 113 HB2 0.12 0.00 0.11 -0.04 2.15 2.34 1djeA1 GLN 113 HB3 0.11 0.03 0.03 -0.04 2.02 2.15 1djeA1 GLN 113 HG2 -0.20 0.03 0.02 -0.04 2.40 2.21 1djeA1 GLN 113 HG3 -0.20 0.12 0.06 -0.04 2.39 2.33 1djeA1 GLN 113 HE21 0.12 0.03 -0.05 -0.04 6.97 7.02 1djeA1 GLN 113 HE22 -0.20 0.16 0.14 -0.04 7.69 7.74 1djeA1 ALA 114 H -0.08 0.51 -0.30 -0.55 8.40 7.98 1djeA1 ALA 114 HA 0.17 0.02 0.38 -0.75 4.34 4.15 1djeA1 ALA 114 HB3 0.10 -0.01 0.04 -0.04 1.41 1.50 1djeA1 VAL 115 H -0.12 0.60 -0.10 -0.55 8.24 8.07 1djeA1 VAL 115 HA 0.09 0.03 0.38 -0.75 4.13 3.88 1djeA1 VAL 115 HB -0.06 0.06 0.10 -0.04 2.12 2.18 1djeA1 VAL 115 HG13 0.04 -0.01 -0.20 -0.04 0.97 0.76 1djeA1 VAL 115 HG23 -0.10 0.05 -0.01 -0.04 0.95 0.86 1djeA1 ILE 116 H -0.00 0.45 -0.23 -0.55 8.25 7.92 1djeA1 ILE 116 HA 0.04 0.01 0.30 -0.75 4.18 3.79 1djeA1 ILE 116 HB -0.00 0.07 0.07 -0.04 1.89 1.99 1djeA1 ILE 116 HG12 0.01 0.02 -0.09 -0.04 1.49 1.39 1djeA1 ILE 116 HG13 -0.00 -0.10 -0.08 -0.04 1.21 0.99 1djeA1 ILE 116 HG23 0.02 0.01 -0.34 -0.04 0.93 0.58 1djeA1 ILE 116 HD13 -0.03 0.00 -0.10 -0.04 0.88 0.71 1djeA1 ALA 117 H 0.05 0.42 -0.18 -0.55 8.40 8.15 1djeA1 ALA 117 HA 0.05 0.09 0.38 -0.75 4.34 4.10 1djeA1 ALA 117 HB3 0.07 -0.02 0.11 -0.04 1.41 1.52 1djeA1 ALA 118 H 0.12 0.37 -0.32 -0.55 8.40 8.02 1djeA1 ALA 118 HA 0.13 0.11 0.42 -0.75 4.34 4.24 1djeA1 ALA 118 HB3 0.23 -0.05 -0.05 -0.04 1.41 1.50 1djeA1 MET 119 H 0.13 0.37 -0.22 -0.55 8.47 8.20 1djeA1 MET 119 HA 0.21 0.17 0.68 -0.75 4.52 4.83 1djeA1 MET 119 HB2 0.11 0.17 0.05 -0.04 2.15 2.44 1djeA1 MET 119 HB3 0.06 -0.07 -0.13 -0.04 2.03 1.85 1djeA1 MET 119 HG2 -0.10 -0.01 -0.04 -0.04 2.63 2.44 1djeA1 MET 119 HG3 0.28 -0.01 -0.25 -0.04 2.56 2.54 1djeA1 MET 119 HE3 0.26 -0.01 -0.07 -0.04 2.10 2.24 1djeA1 MET 120 H 0.06 0.51 -0.04 -0.55 8.47 8.45 1djeA1 MET 120 HA 0.00 0.01 0.54 -0.75 4.52 4.31 1djeA1 MET 120 HB2 0.02 0.11 0.08 -0.04 2.15 2.32 1djeA1 MET 120 HB3 0.01 0.00 -0.09 -0.04 2.03 1.92 1djeA1 MET 120 HG2 0.04 0.03 0.07 -0.04 2.63 2.72 1djeA1 MET 120 HG3 0.02 -0.03 -0.09 -0.04 2.56 2.42 1djeA1 MET 120 HE3 0.00 0.02 -0.19 -0.04 2.10 1.89 1djeA1 ALA 121 H -0.02 0.07 0.17 -0.55 8.40 8.08 1djeA1 ALA 121 HA -0.00 0.28 0.87 -0.75 4.34 4.73 1djeA1 ALA 121 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.40 1djeA1 LYS 122 H -0.01 0.16 0.10 -0.55 8.42 8.12 1djeA1 LYS 122 HA -0.00 0.19 -0.23 -0.75 4.32 3.52 1djeA1 LYS 122 HB2 -0.01 0.09 0.04 -0.04 1.87 1.96 1djeA1 LYS 122 HB3 -0.00 0.01 0.09 -0.04 1.79 1.84 1djeA1 LYS 122 HG2 -0.01 -0.03 0.08 -0.04 1.46 1.47 1djeA1 LYS 122 HG3 -0.01 -0.07 0.00 -0.04 1.46 1.34 1djeA1 LYS 122 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.60 1djeA1 LYS 122 HD3 -0.01 0.04 0.00 -0.04 1.68 1.68 1djeA1 LYS 122 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1djeA1 LYS 122 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 1djeA1 GLU 123 H -0.02 -0.04 -0.36 -0.55 8.60 7.64 1djeA1 GLU 123 HA -0.01 0.15 0.48 -0.75 4.29 4.16 1djeA1 GLU 123 HB2 -0.03 -0.08 -0.05 -0.04 2.09 1.90 1djeA1 GLU 123 HB3 -0.02 0.05 -0.20 -0.04 1.99 1.78 1djeA1 GLU 123 HG2 -0.02 0.06 -0.02 -0.04 2.34 2.31 1djeA1 GLU 123 HG3 -0.01 0.05 -0.06 -0.04 2.34 2.27 1djeA1 ASP 124 H -0.02 0.52 -0.37 -0.55 8.40 7.99 1djeA1 ASP 124 HA -0.03 0.08 0.40 -0.75 4.63 4.33 1djeA1 ASP 124 HB2 -0.02 0.05 0.10 -0.04 2.71 2.81 1djeA1 ASP 124 HB3 -0.03 0.15 0.17 -0.04 2.70 2.95 1djeA1 ARG 125 H -0.02 0.64 0.39 -0.55 8.46 8.92 1djeA1 ARG 125 HA -0.00 0.33 1.15 -0.75 4.34 5.06 1djeA1 ARG 125 HB2 -0.01 0.05 -0.11 -0.04 1.90 1.78 1djeA1 ARG 125 HB3 -0.01 -0.09 0.02 -0.04 1.80 1.68 1djeA1 ARG 125 HG2 0.00 -0.09 -0.43 -0.04 1.67 1.12 1djeA1 ARG 125 HG3 0.00 0.04 -0.11 -0.04 1.67 1.55 1djeA1 ARG 125 HD2 -0.02 -0.01 -0.20 -0.04 3.22 2.95 1djeA1 ARG 125 HD3 -0.01 -0.10 -0.21 -0.04 3.22 2.86 1djeA1 ILE 126 H 0.01 0.84 0.33 -0.55 8.25 8.88 1djeA1 ILE 126 HA 0.03 0.21 1.10 -0.75 4.18 4.76 1djeA1 ILE 126 HB 0.02 0.05 0.15 -0.04 1.89 2.08 1djeA1 ILE 126 HG12 0.02 -0.05 -0.08 -0.04 1.49 1.35 1djeA1 ILE 126 HG13 0.01 0.02 -0.24 -0.04 1.21 0.96 1djeA1 ILE 126 HG23 0.03 -0.04 -0.26 -0.04 0.93 0.63 1djeA1 ILE 126 HD13 0.01 0.02 -0.09 -0.04 0.88 0.78 1djeA1 ALA 127 H 0.06 0.55 0.22 -0.55 8.40 8.68 1djeA1 ALA 127 HA 0.09 0.41 1.04 -0.75 4.34 5.13 1djeA1 ALA 127 HB3 0.04 -0.01 -0.02 -0.04 1.41 1.38 1djeA1 ALA 128 H 0.09 0.68 0.34 -0.55 8.40 8.97 1djeA1 ALA 128 HA 0.13 0.17 1.04 -0.75 4.34 4.93 1djeA1 ALA 128 HB3 0.00 0.00 -0.09 -0.04 1.41 1.29 1djeA1 ASP 129 H -0.14 0.46 0.34 -0.55 8.40 8.52 1djeA1 ASP 129 HA -1.43 0.14 0.49 -0.75 4.63 3.08 1djeA1 ASP 129 HB2 -0.06 0.09 0.26 -0.04 2.71 2.96 1djeA1 ASP 129 HB3 0.17 -0.11 0.11 -0.04 2.70 2.83 1djeA1 ARG 130 H -0.29 0.44 0.24 -0.55 8.46 8.29 1djeA1 ARG 130 HA -0.09 0.16 0.33 -0.75 4.34 3.98 1djeA1 ARG 130 HB2 -0.07 0.12 -0.01 -0.04 1.90 1.90 1djeA1 ARG 130 HB3 -0.05 -0.12 0.06 -0.04 1.80 1.65 1djeA1 ARG 130 HG2 -0.03 0.03 0.07 -0.04 1.67 1.69 1djeA1 ARG 130 HG3 -0.03 0.04 0.01 -0.04 1.67 1.66 1djeA1 ARG 130 HD2 -0.00 0.06 -0.02 -0.04 3.22 3.22 1djeA1 ARG 130 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.12 1djeA1 LEU 131 H -0.01 -0.10 -0.42 -0.55 8.37 7.31 1djeA1 LEU 131 HA -0.01 0.32 0.75 -0.75 4.35 4.65 1djeA1 LEU 131 HB2 -0.21 -0.11 0.01 -0.04 1.64 1.29 1djeA1 LEU 131 HB3 -0.08 -0.03 0.14 -0.04 1.64 1.63 1djeA1 LEU 131 HG -0.24 -0.12 -0.02 -0.04 1.64 1.22 1djeA1 LEU 131 HD13 -0.89 0.00 0.00 -0.04 0.93 0.01 1djeA1 LEU 131 HD23 -0.11 0.07 -0.15 -0.04 0.89 0.66 1djeA1 SER 132 H 0.07 0.54 -0.39 -0.55 8.46 8.13 1djeA1 SER 132 HA 0.15 -0.14 0.29 -0.75 4.49 4.03 1djeA1 SER 132 HB2 0.02 0.16 -0.09 -0.04 3.95 4.00 1djeA1 SER 132 HB3 0.03 -0.09 -0.04 -0.04 3.93 3.79 1djeA1 HIS 133 H 0.12 -0.01 0.13 -0.55 8.41 8.10 1djeA1 HIS 133 HA 0.03 0.17 0.47 -0.75 4.63 4.54 1djeA1 HIS 133 HB2 -0.02 0.02 0.16 -0.04 3.26 3.38 1djeA1 HIS 133 HB3 -0.08 -0.11 0.05 -0.04 3.20 3.02 1djeA1 HIS 133 HD2 0.08 0.08 0.07 -0.04 6.97 7.15 1djeA1 HIS 133 HE1 0.20 0.05 0.01 -0.04 7.75 7.96 1djeA1 ALA 134 H -0.55 0.20 0.16 -0.55 8.40 7.67 1djeA1 ALA 134 HA -0.10 0.16 0.31 -0.75 4.34 3.96 1djeA1 ALA 134 HB3 -0.13 0.05 0.08 -0.04 1.41 1.37 1djeA1 SER 135 H -0.23 0.03 -0.23 -0.55 8.46 7.48 1djeA1 SER 135 HA -0.71 0.13 0.36 -0.75 4.49 3.51 1djeA1 SER 135 HB2 -0.97 0.10 0.04 -0.04 3.95 3.07 1djeA1 SER 135 HB3 -1.22 -0.02 0.07 -0.04 3.93 2.72 1djeA1 LEU 136 H -0.05 0.10 -0.38 -0.55 8.37 7.50 1djeA1 LEU 136 HA -0.08 0.08 0.31 -0.75 4.35 3.89 1djeA1 LEU 136 HB2 -0.01 0.14 0.03 -0.04 1.64 1.76 1djeA1 LEU 136 HB3 -0.02 0.08 -0.11 -0.04 1.64 1.55 1djeA1 LEU 136 HG -0.07 -0.14 -0.06 -0.04 1.64 1.33 1djeA1 LEU 136 HD13 -0.03 -0.05 -0.03 -0.04 0.93 0.78 1djeA1 LEU 136 HD23 -0.06 0.03 -0.09 -0.04 0.89 0.73 1djeA1 LEU 137 H -0.05 0.39 -0.16 -0.55 8.37 8.01 1djeA1 LEU 137 HA -0.02 0.07 0.23 -0.75 4.35 3.88 1djeA1 LEU 137 HB2 -0.03 -0.05 0.00 -0.04 1.64 1.51 1djeA1 LEU 137 HB3 -0.02 0.06 -0.09 -0.04 1.64 1.55 1djeA1 LEU 137 HG -0.01 -0.04 -0.25 -0.04 1.64 1.30 1djeA1 LEU 137 HD13 -0.02 0.02 -0.11 -0.04 0.93 0.78 1djeA1 LEU 137 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.65 1djeA1 GLU 138 H -0.05 0.82 -0.03 -0.55 8.60 8.79 1djeA1 GLU 138 HA 0.01 0.06 0.44 -0.75 4.29 4.03 1djeA1 GLU 138 HB2 0.02 -0.03 0.06 -0.04 2.09 2.10 1djeA1 GLU 138 HB3 -0.03 -0.05 0.09 -0.04 1.99 1.96 1djeA1 GLU 138 HG2 0.05 0.02 -0.26 -0.04 2.34 2.12 1djeA1 GLU 138 HG3 0.05 0.02 -0.01 -0.04 2.34 2.37 1djeA1 ALA 139 H -0.07 0.47 -0.17 -0.55 8.40 8.08 1djeA1 ALA 139 HA 0.01 -0.00 0.37 -0.75 4.34 3.97 1djeA1 ALA 139 HB3 -0.04 -0.02 0.08 -0.04 1.41 1.40 1djeA1 ALA 140 H -0.02 0.64 -0.25 -0.55 8.40 8.23 1djeA1 ALA 140 HA 0.01 -0.00 0.30 -0.75 4.34 3.88 1djeA1 ALA 140 HB3 0.00 -0.03 -0.01 -0.04 1.41 1.32 1djeA1 SER 141 H 0.00 0.44 -0.31 -0.55 8.46 8.04 1djeA1 SER 141 HA 0.01 0.05 0.48 -0.75 4.49 4.28 1djeA1 SER 141 HB2 0.00 0.04 0.09 -0.04 3.95 4.04 1djeA1 SER 141 HB3 0.01 0.00 0.17 -0.04 3.93 4.07 1djeA1 LEU 142 H 0.02 0.48 0.01 -0.55 8.37 8.32 1djeA1 LEU 142 HA 0.02 -0.01 0.40 -0.75 4.35 4.01 1djeA1 LEU 142 HB2 0.03 0.01 0.08 -0.04 1.64 1.71 1djeA1 LEU 142 HB3 0.03 -0.07 -0.01 -0.04 1.64 1.55 1djeA1 LEU 142 HG 0.03 0.18 0.04 -0.04 1.64 1.85 1djeA1 LEU 142 HD13 0.05 -0.05 -0.07 -0.04 0.93 0.82 1djeA1 LEU 142 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.82 1djeA1 SER 143 H 0.01 0.33 -0.34 -0.55 8.46 7.92 1djeA1 SER 143 HA 0.02 -0.04 0.31 -0.75 4.49 4.02 1djeA1 SER 143 HB2 0.01 0.08 0.05 -0.04 3.95 4.05 1djeA1 SER 143 HB3 0.01 0.29 -0.10 -0.04 3.93 4.09 1djeA1 PRO 144 HA 0.01 0.15 0.62 -0.51 4.44 4.71 1djeA1 PRO 144 HB2 0.00 -0.11 -0.01 -0.04 2.28 2.13 1djeA1 PRO 144 HB3 0.00 -0.01 0.13 -0.04 2.02 2.10 1djeA1 PRO 144 HG2 0.00 -0.08 -0.12 -0.04 2.03 1.80 1djeA1 PRO 144 HG3 0.00 -0.02 0.08 -0.04 2.03 2.06 1djeA1 PRO 144 HD2 0.01 0.15 0.16 -0.04 3.68 3.96 1djeA1 PRO 144 HD3 0.01 0.10 0.15 -0.04 3.65 3.87 1djeA1 SER 145 H 0.01 -0.05 -0.51 -0.55 8.46 7.36 1djeA1 SER 145 HA -0.00 0.16 0.30 -0.75 4.49 4.19 1djeA1 SER 145 HB2 -0.00 0.02 -0.28 -0.04 3.95 3.65 1djeA1 SER 145 HB3 0.00 -0.07 -0.23 -0.04 3.93 3.59 1djeA1 GLN 146 H -0.00 0.77 0.32 -0.55 8.47 9.01 1djeA1 GLN 146 HA 0.00 0.14 0.71 -0.75 4.36 4.45 1djeA1 GLN 146 HB2 0.00 0.02 0.09 -0.04 2.15 2.22 1djeA1 GLN 146 HB3 -0.00 0.07 0.18 -0.04 2.02 2.22 1djeA1 GLN 146 HG2 0.01 -0.08 -0.42 -0.04 2.40 1.87 1djeA1 GLN 146 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.32 1djeA1 GLN 146 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 1djeA1 GLN 146 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.60 1djeA1 LEU 147 H 0.01 0.21 0.17 -0.55 8.37 8.21 1djeA1 LEU 147 HA 0.01 0.18 1.05 -0.75 4.35 4.84 1djeA1 LEU 147 HB2 0.01 0.13 -0.13 -0.04 1.64 1.60 1djeA1 LEU 147 HB3 0.01 0.01 0.09 -0.04 1.64 1.71 1djeA1 LEU 147 HG 0.01 -0.08 -0.50 -0.04 1.64 1.03 1djeA1 LEU 147 HD13 0.01 0.02 -0.13 -0.04 0.93 0.79 1djeA1 LEU 147 HD23 0.00 -0.02 -0.17 -0.04 0.89 0.66 1djeA1 ARG 148 H 0.02 0.70 0.31 -0.55 8.46 8.94 1djeA1 ARG 148 HA 0.02 0.18 0.95 -0.75 4.34 4.73 1djeA1 ARG 148 HB2 0.02 -0.01 0.01 -0.04 1.90 1.88 1djeA1 ARG 148 HB3 0.02 -0.02 -0.03 -0.04 1.80 1.72 1djeA1 ARG 148 HG2 0.01 -0.01 -0.39 -0.04 1.67 1.24 1djeA1 ARG 148 HG3 0.01 0.05 -0.09 -0.04 1.67 1.60 1djeA1 ARG 148 HD2 0.03 -0.05 0.02 -0.04 3.22 3.18 1djeA1 ARG 148 HD3 0.02 0.06 0.14 -0.04 3.22 3.41 1djeA1 ARG 149 H 0.01 0.18 0.12 -0.55 8.46 8.23 1djeA1 ARG 149 HA -0.03 0.33 0.97 -0.75 4.34 4.86 1djeA1 ARG 149 HB2 -0.00 -0.02 0.07 -0.04 1.90 1.91 1djeA1 ARG 149 HB3 -0.06 -0.06 -0.06 -0.04 1.80 1.57 1djeA1 ARG 149 HG2 -0.04 0.03 -0.15 -0.04 1.67 1.47 1djeA1 ARG 149 HG3 -0.01 -0.01 -0.29 -0.04 1.67 1.32 1djeA1 ARG 149 HD2 -0.01 0.04 -0.08 -0.04 3.22 3.13 1djeA1 ARG 149 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1djeA1 PHE 150 H -0.24 0.36 0.07 -0.55 8.34 7.98 1djeA1 PHE 150 HA -0.69 0.27 1.00 -0.75 4.62 4.45 1djeA1 PHE 150 HB2 -0.24 0.02 -0.01 -0.04 3.15 2.88 1djeA1 PHE 150 HB3 -0.39 0.09 -0.18 -0.04 3.06 2.54 1djeA1 PHE 150 HD2 -0.06 0.12 -0.24 -0.04 7.28 7.05 1djeA1 PHE 150 HE2 -0.00 0.04 -0.19 -0.04 7.38 7.19 1djeA1 PHE 150 HZ 0.04 -0.02 -0.08 -0.04 7.32 7.22 1djeA1 ALA 151 H 0.53 0.17 0.10 -0.55 8.40 8.65 1djeA1 ALA 151 HA 0.09 0.06 0.49 -0.75 4.34 4.22 1djeA1 ALA 151 HB3 0.20 0.03 0.09 -0.04 1.41 1.68 1djeA1 HIS 152 H 0.08 0.17 0.18 -0.55 8.41 8.29 1djeA1 HIS 152 HA -0.21 -0.13 0.37 -0.75 4.63 3.91 1djeA1 HIS 152 HB2 -0.15 0.03 0.16 -0.04 3.26 3.26 1djeA1 HIS 152 HB3 -0.10 0.08 0.13 -0.04 3.20 3.27 1djeA1 HIS 152 HD2 -0.17 0.07 -0.08 -0.04 6.97 6.75 1djeA1 HIS 152 HE1 -3.09 -0.07 -0.07 -0.04 7.75 4.48 1djeA1 ASN 153 H -0.31 0.03 0.17 -0.55 8.53 7.88 1djeA1 ASN 153 HA 0.01 -0.05 0.34 -0.75 4.76 4.30 1djeA1 ASN 153 HB2 -0.40 0.14 -0.37 -0.04 2.88 2.21 1djeA1 ASN 153 HB3 -0.13 0.01 0.23 -0.04 2.79 2.86 1djeA1 ASN 153 HD21 -0.13 0.11 -0.10 -0.04 7.03 6.86 1djeA1 ASN 153 HD22 -0.22 0.04 -0.03 -0.04 7.74 7.49 1djeA1 ASP 154 H 0.23 0.63 -0.41 -0.55 8.40 8.30 1djeA1 ASP 154 HA 0.06 0.16 0.87 -0.75 4.63 4.97 1djeA1 ASP 154 HB2 0.12 0.12 -0.12 -0.04 2.71 2.79 1djeA1 ASP 154 HB3 0.26 -0.00 0.14 -0.04 2.70 3.06 1djeA1 VAL 155 H 0.02 0.32 0.16 -0.55 8.24 8.19 1djeA1 VAL 155 HA -0.15 0.06 0.31 -0.75 4.13 3.60 1djeA1 VAL 155 HB -0.01 0.04 0.05 -0.04 2.12 2.16 1djeA1 VAL 155 HG13 -0.05 0.02 -0.13 -0.04 0.97 0.76 1djeA1 VAL 155 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.87 1djeA1 THR 156 H 0.02 0.09 -0.09 -0.55 8.28 7.75 1djeA1 THR 156 HA 0.01 0.15 0.53 -0.75 4.39 4.32 1djeA1 THR 156 HB 0.03 -0.04 0.02 -0.04 4.32 4.29 1djeA1 THR 156 HG23 0.01 0.03 -0.08 -0.04 1.22 1.14 1djeA1 HIS 157 H 0.14 0.06 -0.29 -0.55 8.41 7.78 1djeA1 HIS 157 HA 0.00 0.12 0.43 -0.75 4.63 4.43 1djeA1 HIS 157 HB2 0.05 -0.02 0.10 -0.04 3.26 3.35 1djeA1 HIS 157 HB3 0.11 0.14 0.15 -0.04 3.20 3.55 1djeA1 HIS 157 HD2 0.02 -0.01 0.15 -0.04 6.97 7.09 1djeA1 HIS 157 HE1 0.05 0.10 0.07 -0.04 7.75 7.92 1djeA1 LEU 158 H -0.11 0.38 -0.12 -0.55 8.37 7.97 1djeA1 LEU 158 HA -0.38 0.04 0.34 -0.75 4.35 3.60 1djeA1 LEU 158 HB2 -1.25 -0.05 -0.00 -0.04 1.64 0.30 1djeA1 LEU 158 HB3 -0.38 0.05 0.09 -0.04 1.64 1.37 1djeA1 LEU 158 HG -0.30 0.08 -0.35 -0.04 1.64 1.03 1djeA1 LEU 158 HD13 -0.53 -0.01 -0.07 -0.04 0.93 0.28 1djeA1 LEU 158 HD23 -0.41 -0.02 -0.08 -0.04 0.89 0.34 1djeA1 ALA 159 H -0.10 0.58 -0.18 -0.55 8.40 8.14 1djeA1 ALA 159 HA -0.16 0.04 0.31 -0.75 4.34 3.77 1djeA1 ALA 159 HB3 -0.00 0.02 0.09 -0.04 1.41 1.47 1djeA1 ARG 160 H -0.00 0.34 -0.38 -0.55 8.46 7.86 1djeA1 ARG 160 HA -0.02 0.05 0.40 -0.75 4.34 4.02 1djeA1 ARG 160 HB2 0.11 0.09 0.14 -0.04 1.90 2.20 1djeA1 ARG 160 HB3 0.06 -0.01 -0.06 -0.04 1.80 1.75 1djeA1 ARG 160 HG2 0.02 0.00 0.01 -0.04 1.67 1.66 1djeA1 ARG 160 HG3 0.02 0.02 0.01 -0.04 1.67 1.68 1djeA1 ARG 160 HD2 0.01 0.01 -0.02 -0.04 3.22 3.19 1djeA1 ARG 160 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.12 1djeA1 LEU 161 H -0.05 0.38 -0.16 -0.55 8.37 7.99 1djeA1 LEU 161 HA -0.01 0.04 0.39 -0.75 4.35 4.01 1djeA1 LEU 161 HB2 -0.10 0.04 0.08 -0.04 1.64 1.62 1djeA1 LEU 161 HB3 -0.04 -0.00 -0.08 -0.04 1.64 1.47 1djeA1 LEU 161 HG -0.14 0.14 -0.04 -0.04 1.64 1.56 1djeA1 LEU 161 HD13 -0.05 0.01 -0.38 -0.04 0.93 0.48 1djeA1 LEU 161 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.85 1djeA1 LEU 162 H -0.21 0.45 -0.17 -0.55 8.37 7.90 1djeA1 LEU 162 HA -0.15 0.03 0.24 -0.75 4.35 3.72 1djeA1 LEU 162 HB2 -0.57 0.05 0.03 -0.04 1.64 1.11 1djeA1 LEU 162 HB3 -0.44 0.03 -0.03 -0.04 1.64 1.16 1djeA1 LEU 162 HG -0.18 0.01 -0.07 -0.04 1.64 1.36 1djeA1 LEU 162 HD13 -0.09 -0.03 -0.21 -0.04 0.93 0.56 1djeA1 LEU 162 HD23 -0.06 -0.00 -0.11 -0.04 0.89 0.68 1djeA1 ALA 163 H -0.26 0.21 -0.47 -0.55 8.40 7.33 1djeA1 ALA 163 HA 0.01 0.05 0.39 -0.75 4.34 4.03 1djeA1 ALA 163 HB3 0.01 -0.03 0.05 -0.04 1.41 1.40 1djeA1 SER 164 H -0.06 0.26 -0.43 -0.55 8.46 7.69 1djeA1 SER 164 HA -0.00 -0.03 0.44 -0.75 4.49 4.15 1djeA1 SER 164 HB2 -0.00 -0.06 0.11 -0.04 3.95 3.95 1djeA1 SER 164 HB3 -0.02 0.22 0.12 -0.04 3.93 4.21 1djeA1 PRO 165 HA 0.01 0.05 0.49 -0.51 4.44 4.48 1djeA1 PRO 165 HB2 0.00 -0.04 0.06 -0.04 2.28 2.26 1djeA1 PRO 165 HB3 0.00 -0.00 0.03 -0.04 2.02 2.01 1djeA1 PRO 165 HG2 0.00 -0.04 0.08 -0.04 2.03 2.03 1djeA1 PRO 165 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 1djeA1 PRO 165 HD2 0.00 0.02 0.20 -0.04 3.68 3.86 1djeA1 PRO 165 HD3 0.01 0.13 0.23 -0.04 3.65 3.98 1djeA1 CYS 166 H -0.00 0.20 0.18 -0.55 8.50 8.33 1djeA1 CYS 166 HA -0.01 0.18 0.86 -0.75 4.58 4.86 1djeA1 CYS 166 HB2 -0.01 0.16 -0.10 -0.04 2.97 2.97 1djeA1 CYS 166 HB3 -0.01 0.04 0.09 -0.04 2.97 3.04 1djeA1 PRO 167 HA -0.02 0.07 0.61 -0.51 4.44 4.59 1djeA1 PRO 167 HB2 -0.02 -0.06 0.07 -0.04 2.28 2.24 1djeA1 PRO 167 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.05 1djeA1 PRO 167 HG2 -0.01 0.15 0.15 -0.04 2.03 2.27 1djeA1 PRO 167 HG3 -0.01 -0.03 0.08 -0.04 2.03 2.03 1djeA1 PRO 167 HD2 -0.01 0.19 0.22 -0.04 3.68 4.04 1djeA1 PRO 167 HD3 -0.01 0.11 0.10 -0.04 3.65 3.80 1djeA1 GLY 168 H -0.03 0.11 -0.44 -0.55 8.43 7.53 1djeA1 GLY 168 HA2 -0.04 0.17 0.90 -0.51 4.01 4.53 1djeA1 GLY 168 HA3 -0.04 -0.15 0.09 -0.51 4.01 3.39 1djeA1 GLN 169 H -0.07 0.03 0.09 -0.55 8.47 7.97 1djeA1 GLN 169 HA -0.10 0.28 0.78 -0.75 4.36 4.56 1djeA1 GLN 169 HB2 -0.14 -0.06 0.08 -0.04 2.15 1.99 1djeA1 GLN 169 HB3 -0.22 0.03 0.08 -0.04 2.02 1.86 1djeA1 GLN 169 HG2 -0.13 -0.08 -0.05 -0.04 2.40 2.10 1djeA1 GLN 169 HG3 -0.24 -0.01 -0.00 -0.04 2.39 2.09 1djeA1 GLN 169 HE21 -0.10 0.04 -0.05 -0.04 6.97 6.82 1djeA1 GLN 169 HE22 -0.11 -0.06 -0.07 -0.04 7.69 7.41 1djeA1 GLN 170 H -0.09 0.26 0.23 -0.55 8.47 8.32 1djeA1 GLN 170 HA -0.02 0.34 1.26 -0.75 4.36 5.18 1djeA1 GLN 170 HB2 -0.01 0.02 0.11 -0.04 2.15 2.23 1djeA1 GLN 170 HB3 -0.01 -0.05 -0.04 -0.04 2.02 1.87 1djeA1 GLN 170 HG2 -0.02 0.00 -0.19 -0.04 2.40 2.15 1djeA1 GLN 170 HG3 -0.03 0.03 -0.21 -0.04 2.39 2.15 1djeA1 GLN 170 HE21 -0.03 0.55 0.16 -0.04 6.97 7.60 1djeA1 GLN 170 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 1djeA1 MET 171 H 0.02 0.72 0.41 -0.55 8.47 9.07 1djeA1 MET 171 HA 0.10 0.16 1.07 -0.75 4.52 5.09 1djeA1 MET 171 HB2 0.06 0.01 -0.08 -0.04 2.15 2.09 1djeA1 MET 171 HB3 0.05 -0.01 0.12 -0.04 2.03 2.15 1djeA1 MET 171 HG2 0.07 -0.05 -0.17 -0.04 2.63 2.44 1djeA1 MET 171 HG3 0.08 0.02 -0.38 -0.04 2.56 2.25 1djeA1 MET 171 HE3 0.20 0.00 -0.15 -0.04 2.10 2.11 1djeA1 VAL 172 H 0.10 0.78 0.40 -0.55 8.24 8.97 1djeA1 VAL 172 HA 0.09 0.28 0.97 -0.75 4.13 4.72 1djeA1 VAL 172 HB 0.06 -0.08 0.12 -0.04 2.12 2.18 1djeA1 VAL 172 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.89 1djeA1 VAL 172 HG23 0.00 0.03 -0.07 -0.04 0.95 0.87 1djeA1 VAL 173 H 0.17 0.69 0.38 -0.55 8.24 8.94 1djeA1 VAL 173 HA 0.07 0.36 1.17 -0.75 4.13 4.98 1djeA1 VAL 173 HB 0.02 -0.04 0.08 -0.04 2.12 2.14 1djeA1 VAL 173 HG13 0.05 0.05 -0.30 -0.04 0.97 0.73 1djeA1 VAL 173 HG23 0.04 -0.04 -0.14 -0.04 0.95 0.77 1djeA1 THR 174 H 0.04 0.61 0.41 -0.55 8.28 8.79 1djeA1 THR 174 HA 0.08 0.03 0.70 -0.75 4.39 4.44 1djeA1 THR 174 HB 0.27 0.10 -0.25 -0.04 4.32 4.41 1djeA1 THR 174 HG23 0.08 0.02 -0.24 -0.04 1.22 1.04 1djeA1 GLU 175 H -0.46 0.18 0.15 -0.55 8.60 7.93 1djeA1 GLU 175 HA -0.22 0.19 1.04 -0.75 4.29 4.55 1djeA1 GLU 175 HB2 -1.73 -0.01 -0.04 -0.04 2.09 0.27 1djeA1 GLU 175 HB3 -0.44 0.08 -0.05 -0.04 1.99 1.54 1djeA1 GLU 175 HG2 -0.19 0.05 0.07 -0.04 2.34 2.22 1djeA1 GLU 175 HG3 -0.29 -0.07 -0.13 -0.04 2.34 1.81 1djeA1 GLY 176 H -0.11 0.38 0.18 -0.55 8.43 8.34 1djeA1 GLY 176 HA2 -0.01 0.14 0.62 -0.51 4.01 4.24 1djeA1 GLY 176 HA3 -0.01 -0.09 0.37 -0.51 4.01 3.76 1djeA1 VAL 177 H -0.03 0.01 0.01 -0.55 8.24 7.68 1djeA1 VAL 177 HA 0.11 0.40 0.69 -0.75 4.13 4.57 1djeA1 VAL 177 HB 0.12 -0.29 -0.10 -0.04 2.12 1.81 1djeA1 VAL 177 HG13 0.05 0.09 -0.25 -0.04 0.97 0.82 1djeA1 VAL 177 HG23 0.06 0.00 -0.28 -0.04 0.95 0.69 1djeA1 PHE 178 H 0.37 0.82 0.08 -0.55 8.34 9.05 1djeA1 PHE 178 HA 0.10 -0.02 0.32 -0.75 4.62 4.26 1djeA1 PHE 178 HB2 0.07 0.05 0.04 -0.04 3.15 3.28 1djeA1 PHE 178 HB3 0.02 -0.09 -0.04 -0.04 3.06 2.91 1djeA1 PHE 178 HD2 0.10 0.19 -0.16 -0.04 7.28 7.36 1djeA1 PHE 178 HE2 0.06 0.02 -0.17 -0.04 7.38 7.26 1djeA1 PHE 178 HZ 0.05 -0.02 0.06 -0.04 7.32 7.36 1djeA1 SER 179 H 0.18 0.11 0.17 -0.55 8.46 8.38 1djeA1 SER 179 HA -0.34 0.11 0.24 -0.75 4.49 3.75 1djeA1 SER 179 HB2 0.16 0.01 0.12 -0.04 3.95 4.20 1djeA1 SER 179 HB3 0.12 0.12 -0.06 -0.04 3.93 4.07 1djeA1 MET 180 H 0.09 -0.03 -0.14 -0.55 8.47 7.84 1djeA1 MET 180 HA 0.01 0.21 0.37 -0.75 4.52 4.36 1djeA1 MET 180 HB2 0.00 0.08 0.00 -0.04 2.15 2.19 1djeA1 MET 180 HB3 -0.00 -0.11 0.10 -0.04 2.03 1.99 1djeA1 MET 180 HG2 -0.06 -0.12 -0.11 -0.04 2.63 2.31 1djeA1 MET 180 HG3 -0.02 0.09 -0.37 -0.04 2.56 2.22 1djeA1 MET 180 HE3 -0.10 -0.01 -0.04 -0.04 2.10 1.92 1djeA1 ASP 181 H 0.01 -0.08 -0.04 -0.55 8.40 7.74 1djeA1 ASP 181 HA -0.01 0.29 0.62 -0.75 4.63 4.78 1djeA1 ASP 181 HB2 -0.04 -0.12 0.04 -0.04 2.71 2.54 1djeA1 ASP 181 HB3 0.01 0.01 -0.01 -0.04 2.70 2.66 1djeA1 GLY 182 H 0.04 0.24 -0.32 -0.55 8.43 7.85 1djeA1 GLY 182 HA2 -0.00 0.02 0.23 -0.51 4.01 3.75 1djeA1 GLY 182 HA3 -0.00 0.20 0.31 -0.51 4.01 4.01 1djeA1 ASP 183 H 0.12 -0.14 -0.42 -0.55 8.40 7.41 1djeA1 ASP 183 HA 0.09 0.28 0.85 -0.75 4.63 5.09 1djeA1 ASP 183 HB2 0.10 0.04 0.14 -0.04 2.71 2.95 1djeA1 ASP 183 HB3 0.07 0.15 0.02 -0.04 2.70 2.89 1djeA1 SER 184 H 0.11 0.21 0.22 -0.55 8.46 8.45 1djeA1 SER 184 HA 0.17 0.24 0.90 -0.75 4.49 5.05 1djeA1 SER 184 HB2 0.07 -0.01 0.13 -0.04 3.95 4.10 1djeA1 SER 184 HB3 0.08 0.09 0.09 -0.04 3.93 4.15 1djeA1 ALA 185 H 0.15 0.33 0.26 -0.55 8.40 8.59 1djeA1 ALA 185 HA 0.16 0.18 0.82 -0.75 4.34 4.74 1djeA1 ALA 185 HB3 0.26 -0.02 0.07 -0.04 1.41 1.67 1djeA1 PRO 186 HA 0.03 0.17 0.65 -0.51 4.44 4.78 1djeA1 PRO 186 HB2 0.02 -0.09 0.21 -0.04 2.28 2.37 1djeA1 PRO 186 HB3 0.02 0.14 0.14 -0.04 2.02 2.27 1djeA1 PRO 186 HG2 0.03 -0.06 0.12 -0.04 2.03 2.09 1djeA1 PRO 186 HG3 0.01 0.19 0.16 -0.04 2.03 2.35 1djeA1 PRO 186 HD2 0.09 0.01 0.15 -0.04 3.68 3.89 1djeA1 PRO 186 HD3 0.02 0.23 0.26 -0.04 3.65 4.12 1djeA1 LEU 187 H 0.04 0.45 0.01 -0.55 8.37 8.33 1djeA1 LEU 187 HA 0.04 0.01 0.06 -0.75 4.35 3.70 1djeA1 LEU 187 HB2 0.02 0.09 0.02 -0.04 1.64 1.73 1djeA1 LEU 187 HB3 0.01 0.02 -0.11 -0.04 1.64 1.52 1djeA1 LEU 187 HG 0.05 0.15 -0.05 -0.04 1.64 1.75 1djeA1 LEU 187 HD13 0.02 0.01 -0.16 -0.04 0.93 0.76 1djeA1 LEU 187 HD23 0.04 -0.01 -0.20 -0.04 0.89 0.68 1djeA1 ALA 188 H 0.00 0.13 -0.14 -0.55 8.40 7.85 1djeA1 ALA 188 HA -0.01 0.13 0.43 -0.75 4.34 4.14 1djeA1 ALA 188 HB3 -0.02 0.06 0.05 -0.04 1.41 1.46 1djeA1 GLU 189 H 0.00 0.09 -0.19 -0.55 8.60 7.95 1djeA1 GLU 189 HA -0.01 0.13 0.60 -0.75 4.29 4.26 1djeA1 GLU 189 HB2 0.00 0.02 0.12 -0.04 2.09 2.19 1djeA1 GLU 189 HB3 -0.01 -0.01 -0.00 -0.04 1.99 1.93 1djeA1 GLU 189 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 1djeA1 GLU 189 HG3 -0.00 0.02 0.02 -0.04 2.34 2.34 1djeA1 ILE 190 H 0.00 0.54 -0.09 -0.55 8.25 8.15 1djeA1 ILE 190 HA -0.05 0.02 0.44 -0.75 4.18 3.83 1djeA1 ILE 190 HB 0.02 0.03 0.01 -0.04 1.89 1.91 1djeA1 ILE 190 HG12 -0.05 -0.03 -0.08 -0.04 1.49 1.30 1djeA1 ILE 190 HG13 0.01 0.06 -0.01 -0.04 1.21 1.23 1djeA1 ILE 190 HG23 0.00 -0.00 -0.29 -0.04 0.93 0.60 1djeA1 ILE 190 HD13 0.15 -0.04 -0.20 -0.04 0.88 0.74 1djeA1 GLN 191 H 0.00 0.68 -0.21 -0.55 8.47 8.39 1djeA1 GLN 191 HA 0.01 -0.01 0.39 -0.75 4.36 4.00 1djeA1 GLN 191 HB2 -0.00 -0.09 0.02 -0.04 2.15 2.04 1djeA1 GLN 191 HB3 -0.01 0.11 0.14 -0.04 2.02 2.22 1djeA1 GLN 191 HG2 -0.01 0.06 -0.22 -0.04 2.40 2.19 1djeA1 GLN 191 HG3 0.00 -0.06 0.01 -0.04 2.39 2.30 1djeA1 GLN 191 HE21 -0.05 0.21 -0.15 -0.04 6.97 6.93 1djeA1 GLN 191 HE22 -0.02 -0.06 -0.04 -0.04 7.69 7.53 1djeA1 GLN 192 H -0.01 0.40 -0.30 -0.55 8.47 8.02 1djeA1 GLN 192 HA -0.00 0.04 0.34 -0.75 4.36 3.98 1djeA1 GLN 192 HB2 -0.01 0.04 0.13 -0.04 2.15 2.27 1djeA1 GLN 192 HB3 -0.00 0.04 0.15 -0.04 2.02 2.17 1djeA1 GLN 192 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.35 1djeA1 GLN 192 HG3 -0.01 -0.01 0.00 -0.04 2.39 2.33 1djeA1 GLN 192 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.86 1djeA1 GLN 192 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1djeA1 VAL 193 H -0.00 0.42 -0.15 -0.55 8.24 7.96 1djeA1 VAL 193 HA 0.05 0.09 0.53 -0.75 4.13 4.05 1djeA1 VAL 193 HB 0.04 0.01 0.00 -0.04 2.12 2.13 1djeA1 VAL 193 HG13 0.01 0.01 0.00 -0.04 0.97 0.95 1djeA1 VAL 193 HG23 -0.06 0.04 0.02 -0.04 0.95 0.91 1djeA1 THR 194 H 0.01 0.59 -0.15 -0.55 8.28 8.18 1djeA1 THR 194 HA 0.05 0.04 0.39 -0.75 4.39 4.11 1djeA1 THR 194 HB 0.05 0.08 0.02 -0.04 4.32 4.43 1djeA1 THR 194 HG23 0.10 0.02 -0.44 -0.04 1.22 0.85 1djeA1 GLN 195 H 0.04 0.58 -0.17 -0.55 8.47 8.38 1djeA1 GLN 195 HA 0.08 0.09 0.45 -0.75 4.36 4.22 1djeA1 GLN 195 HB2 0.02 0.08 0.11 -0.04 2.15 2.32 1djeA1 GLN 195 HB3 0.02 -0.03 -0.00 -0.04 2.02 1.97 1djeA1 GLN 195 HG2 0.05 -0.01 0.05 -0.04 2.40 2.44 1djeA1 GLN 195 HG3 0.03 0.05 0.06 -0.04 2.39 2.50 1djeA1 GLN 195 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1djeA1 GLN 195 HE22 0.00 -0.01 0.01 -0.04 7.69 7.66 1djeA1 GLN 196 H 0.02 0.45 -0.21 -0.55 8.47 8.18 1djeA1 GLN 196 HA -0.07 -0.02 0.45 -0.75 4.36 3.97 1djeA1 GLN 196 HB2 -0.03 -0.03 0.15 -0.04 2.15 2.19 1djeA1 GLN 196 HB3 0.03 0.12 0.21 -0.04 2.02 2.34 1djeA1 GLN 196 HG2 -0.57 0.07 -0.27 -0.04 2.40 1.59 1djeA1 GLN 196 HG3 -0.18 -0.05 0.04 -0.04 2.39 2.17 1djeA1 GLN 196 HE21 0.02 -0.07 -0.02 -0.04 6.97 6.86 1djeA1 GLN 196 HE22 -0.10 0.03 -0.03 -0.04 7.69 7.54 1djeA1 HIS 197 H 0.12 0.37 -0.39 -0.55 8.41 7.96 1djeA1 HIS 197 HA -0.01 0.16 0.74 -0.75 4.63 4.77 1djeA1 HIS 197 HB2 -0.02 -0.03 0.06 -0.04 3.26 3.24 1djeA1 HIS 197 HB3 -0.02 0.08 0.12 -0.04 3.20 3.34 1djeA1 HIS 197 HD2 -0.01 0.12 -0.10 -0.04 6.97 6.94 1djeA1 HIS 197 HE1 -0.02 -0.10 -0.05 -0.04 7.75 7.54 1djeA1 ASN 198 H 0.03 0.48 -0.39 -0.55 8.53 8.11 1djeA1 ASN 198 HA 0.04 -0.00 0.37 -0.75 4.76 4.41 1djeA1 ASN 198 HB2 -0.01 0.27 -0.03 -0.04 2.88 3.08 1djeA1 ASN 198 HB3 -0.03 -0.12 0.23 -0.04 2.79 2.83 1djeA1 ASN 198 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.87 1djeA1 ASN 198 HD22 -0.02 0.08 -0.21 -0.04 7.74 7.56 1djeA1 GLY 199 H 0.09 0.52 -0.13 -0.55 8.43 8.36 1djeA1 GLY 199 HA2 -0.01 0.13 0.87 -0.51 4.01 4.49 1djeA1 GLY 199 HA3 0.07 -0.05 0.32 -0.51 4.01 3.83 1djeA1 TRP 200 H 0.18 0.51 0.40 -0.55 7.97 8.51 1djeA1 TRP 200 HA 0.00 0.16 0.84 -0.75 4.62 4.87 1djeA1 TRP 200 HB2 -0.01 0.06 0.10 -0.04 3.23 3.34 1djeA1 TRP 200 HB3 0.00 -0.08 0.03 -0.04 3.23 3.14 1djeA1 TRP 200 HD1 -0.00 0.34 -0.05 -0.04 7.22 7.46 1djeA1 TRP 200 HE1 -0.01 0.02 -0.02 -0.04 10.20 10.15 1djeA1 TRP 200 HE3 -0.03 -0.01 -0.06 -0.04 7.59 7.45 1djeA1 TRP 200 HZ2 -0.02 0.00 -0.00 -0.04 7.44 7.38 1djeA1 TRP 200 HZ3 -0.08 -0.02 -0.04 -0.04 7.13 6.95 1djeA1 TRP 200 HH2 -0.04 -0.06 -0.02 -0.04 7.19 7.03 1djeA1 LEU 201 H 0.08 0.07 0.25 -0.55 8.37 8.23 1djeA1 LEU 201 HA 0.09 0.28 1.02 -0.75 4.35 4.99 1djeA1 LEU 201 HB2 0.05 0.09 -0.12 -0.04 1.64 1.62 1djeA1 LEU 201 HB3 0.02 -0.12 0.14 -0.04 1.64 1.64 1djeA1 LEU 201 HG 0.03 -0.05 -0.34 -0.04 1.64 1.24 1djeA1 LEU 201 HD13 0.06 0.04 -0.16 -0.04 0.93 0.82 1djeA1 LEU 201 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.69 1djeA1 MET 202 H 0.06 0.81 0.35 -0.55 8.47 9.14 1djeA1 MET 202 HA 0.01 0.27 0.90 -0.75 4.52 4.94 1djeA1 MET 202 HB2 0.05 0.03 -0.08 -0.04 2.15 2.11 1djeA1 MET 202 HB3 0.04 0.07 0.15 -0.04 2.03 2.24 1djeA1 MET 202 HG2 -0.03 -0.12 -0.34 -0.04 2.63 2.11 1djeA1 MET 202 HG3 -0.02 -0.00 -0.14 -0.04 2.56 2.35 1djeA1 MET 202 HE3 -0.07 -0.01 -0.10 -0.04 2.10 1.87 1djeA1 VAL 203 H -0.02 0.64 0.30 -0.55 8.24 8.61 1djeA1 VAL 203 HA -0.02 0.30 1.06 -0.75 4.13 4.72 1djeA1 VAL 203 HB -0.01 0.04 0.11 -0.04 2.12 2.22 1djeA1 VAL 203 HG13 -0.03 -0.05 -0.31 -0.04 0.97 0.53 1djeA1 VAL 203 HG23 0.01 0.01 -0.26 -0.04 0.95 0.67 1djeA1 ASP 204 H -0.09 0.64 0.44 -0.55 8.40 8.85 1djeA1 ASP 204 HA -0.12 0.22 1.03 -0.75 4.63 5.00 1djeA1 ASP 204 HB2 -0.11 0.09 0.08 -0.04 2.71 2.73 1djeA1 ASP 204 HB3 -0.12 0.02 0.26 -0.04 2.70 2.82 1djeA1 ASP 205 H -0.10 0.81 0.33 -0.55 8.40 8.88 1djeA1 ASP 205 HA -0.05 -0.04 0.90 -0.75 4.63 4.69 1djeA1 ASP 205 HB2 -0.04 0.09 0.03 -0.04 2.71 2.75 1djeA1 ASP 205 HB3 -0.03 0.17 0.19 -0.04 2.70 2.99 1djeA1 ALA 206 H -0.16 0.19 -0.15 -0.55 8.40 7.74 1djeA1 ALA 206 HA -0.16 -0.03 0.48 -0.75 4.34 3.88 1djeA1 ALA 206 HB3 -0.41 0.03 0.09 -0.04 1.41 1.08 1djeA1 HIS 207 H -0.01 -0.00 -0.23 -0.55 8.41 7.63 1djeA1 HIS 207 HA 0.29 0.19 0.58 -0.75 4.63 4.93 1djeA1 HIS 207 HB2 0.03 0.08 0.01 -0.04 3.26 3.33 1djeA1 HIS 207 HB3 0.02 0.07 0.03 -0.04 3.20 3.28 1djeA1 HIS 207 HD2 0.01 0.04 -0.00 -0.04 6.97 6.98 1djeA1 HIS 207 HE1 0.15 0.06 -0.05 -0.04 7.75 7.87 1djeA1 GLY 208 H 0.08 -0.02 -0.12 -0.55 8.43 7.82 1djeA1 GLY 208 HA2 0.08 0.21 0.64 -0.51 4.01 4.43 1djeA1 GLY 208 HA3 0.07 -0.15 0.30 -0.51 4.01 3.73 1djeA1 THR 209 H 0.13 0.30 0.03 -0.55 8.28 8.19 1djeA1 THR 209 HA 0.19 0.12 0.30 -0.75 4.39 4.24 1djeA1 THR 209 HB 0.12 -0.03 0.15 -0.04 4.32 4.52 1djeA1 THR 209 HG23 0.25 -0.03 0.08 -0.04 1.22 1.49 1djeA1 GLY 210 H 0.37 0.55 0.25 -0.55 8.43 9.05 1djeA1 GLY 210 HA2 0.27 0.16 0.41 -0.51 4.01 4.35 1djeA1 GLY 210 HA3 0.10 -0.02 0.46 -0.51 4.01 4.04 1djeA1 VAL 211 H 0.16 0.27 -0.52 -0.55 8.24 7.60 1djeA1 VAL 211 HA 0.09 0.19 0.66 -0.75 4.13 4.31 1djeA1 VAL 211 HB 0.10 0.02 -0.06 -0.04 2.12 2.14 1djeA1 VAL 211 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.89 1djeA1 VAL 211 HG23 0.23 0.02 -0.15 -0.04 0.95 1.01 1djeA1 ILE 212 H 0.09 0.23 0.10 -0.55 8.25 8.12 1djeA1 ILE 212 HA 0.06 0.24 0.72 -0.75 4.18 4.44 1djeA1 ILE 212 HB 0.06 -0.04 0.05 -0.04 1.89 1.92 1djeA1 ILE 212 HG12 0.07 0.09 0.04 -0.04 1.49 1.65 1djeA1 ILE 212 HG13 0.07 -0.05 -0.44 -0.04 1.21 0.74 1djeA1 ILE 212 HG23 0.04 0.02 -0.16 -0.04 0.93 0.79 1djeA1 ILE 212 HD13 0.05 -0.02 -0.11 -0.04 0.88 0.77 1djeA1 GLY 213 H 0.07 0.15 0.07 -0.55 8.43 8.18 1djeA1 GLY 213 HA2 0.13 0.09 0.33 -0.51 4.01 4.05 1djeA1 GLY 213 HA3 0.12 0.09 0.44 -0.51 4.01 4.15 1djeA1 GLU 214 H 0.17 0.16 0.09 -0.55 8.60 8.48 1djeA1 GLU 214 HA 0.04 0.05 0.43 -0.75 4.29 4.06 1djeA1 GLU 214 HB2 -0.07 0.03 0.09 -0.04 2.09 2.11 1djeA1 GLU 214 HB3 0.02 0.07 0.00 -0.04 1.99 2.04 1djeA1 GLU 214 HG2 0.12 0.01 0.06 -0.04 2.34 2.49 1djeA1 GLU 214 HG3 0.26 -0.04 0.09 -0.04 2.34 2.61 1djeA1 GLN 215 H 0.02 0.14 0.18 -0.55 8.47 8.26 1djeA1 GLN 215 HA 0.05 0.13 0.30 -0.75 4.36 4.09 1djeA1 GLN 215 HB2 0.01 0.14 -0.02 -0.04 2.15 2.24 1djeA1 GLN 215 HB3 0.21 0.00 0.22 -0.04 2.02 2.41 1djeA1 GLN 215 HG2 0.02 0.16 0.12 -0.04 2.40 2.66 1djeA1 GLN 215 HG3 -0.01 -0.12 -0.11 -0.04 2.39 2.11 1djeA1 GLN 215 HE21 0.02 -0.00 0.00 -0.04 6.97 6.94 1djeA1 GLN 215 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.60 1djeA1 GLY 216 H 0.06 0.38 -0.50 -0.55 8.43 7.82 1djeA1 GLY 216 HA2 0.10 0.07 -0.11 -0.51 4.01 3.56 1djeA1 GLY 216 HA3 0.19 0.10 0.20 -0.51 4.01 4.00 1djeA1 ARG 217 H -0.16 0.40 -0.48 -0.55 8.46 7.67 1djeA1 ARG 217 HA -1.02 0.04 0.20 -0.75 4.34 2.81 1djeA1 ARG 217 HB2 -0.69 -0.08 0.01 -0.04 1.90 1.11 1djeA1 ARG 217 HB3 -0.69 -0.08 0.05 -0.04 1.80 1.04 1djeA1 ARG 217 HG2 -1.60 -0.02 -0.09 -0.04 1.67 -0.08 1djeA1 ARG 217 HG3 -0.58 0.16 -0.02 -0.04 1.67 1.19 1djeA1 ARG 217 HD2 -2.63 -0.11 0.00 -0.04 3.22 0.45 1djeA1 ARG 217 HD3 -2.01 -0.02 0.04 -0.04 3.22 1.20 1djeA1 GLY 218 H 0.01 0.55 -0.32 -0.55 8.43 8.11 1djeA1 GLY 218 HA2 0.06 0.21 0.14 -0.51 4.01 3.90 1djeA1 GLY 218 HA3 -0.00 0.05 0.52 -0.51 4.01 4.08 1djeA1 SER 219 H 0.04 0.05 0.08 -0.55 8.46 8.09 1djeA1 SER 219 HA 0.06 0.13 0.20 -0.75 4.49 4.12 1djeA1 SER 219 HB2 0.03 -0.09 0.13 -0.04 3.95 3.97 1djeA1 SER 219 HB3 0.04 0.13 0.05 -0.04 3.93 4.11 1djeA1 CYS 220 H 0.05 0.06 -0.06 -0.55 8.50 8.00 1djeA1 CYS 220 HA 0.03 0.01 0.34 -0.75 4.58 4.20 1djeA1 CYS 220 HB2 0.09 0.01 0.07 -0.04 2.97 3.10 1djeA1 CYS 220 HB3 0.06 0.49 0.07 -0.04 2.97 3.54 1djeA1 TRP 221 H 0.20 0.10 -0.35 -0.55 7.97 7.37 1djeA1 TRP 221 HA -0.05 0.15 0.27 -0.75 4.62 4.23 1djeA1 TRP 221 HB2 -0.13 0.10 -0.03 -0.04 3.23 3.13 1djeA1 TRP 221 HB3 -0.09 -0.04 -0.12 -0.04 3.23 2.94 1djeA1 TRP 221 HD1 -0.03 -0.15 -0.24 -0.04 7.22 6.76 1djeA1 TRP 221 HE1 -0.01 -0.05 -0.02 -0.04 10.20 10.08 1djeA1 TRP 221 HE3 -0.10 0.04 -0.04 -0.04 7.59 7.45 1djeA1 TRP 221 HZ2 -0.01 -0.04 -0.02 -0.04 7.44 7.32 1djeA1 TRP 221 HZ3 -0.06 0.07 -0.20 -0.04 7.13 6.89 1djeA1 TRP 221 HH2 -0.02 -0.01 -0.04 -0.04 7.19 7.07 1djeA1 LEU 222 H 0.22 0.48 -0.16 -0.55 8.37 8.37 1djeA1 LEU 222 HA 0.16 -0.02 0.47 -0.75 4.35 4.20 1djeA1 LEU 222 HB2 0.13 -0.04 0.01 -0.04 1.64 1.69 1djeA1 LEU 222 HB3 0.08 0.09 0.03 -0.04 1.64 1.80 1djeA1 LEU 222 HG 0.05 0.05 -0.14 -0.04 1.64 1.56 1djeA1 LEU 222 HD13 0.09 -0.02 0.09 -0.04 0.93 1.04 1djeA1 LEU 222 HD23 0.06 -0.03 -0.05 -0.04 0.89 0.83 1djeA1 GLN 223 H 0.02 0.36 -0.43 -0.55 8.47 7.87 1djeA1 GLN 223 HA -0.02 0.15 0.65 -0.75 4.36 4.39 1djeA1 GLN 223 HB2 -0.00 -0.02 0.05 -0.04 2.15 2.14 1djeA1 GLN 223 HB3 -0.01 -0.14 0.14 -0.04 2.02 1.98 1djeA1 GLN 223 HG2 0.02 0.02 -0.06 -0.04 2.40 2.34 1djeA1 GLN 223 HG3 0.03 0.26 0.06 -0.04 2.39 2.70 1djeA1 GLN 223 HE21 0.05 0.17 0.15 -0.04 6.97 7.30 1djeA1 GLN 223 HE22 0.04 -0.03 0.05 -0.04 7.69 7.71 1djeA1 LYS 224 H -0.14 0.38 -0.35 -0.55 8.42 7.76 1djeA1 LYS 224 HA -0.32 0.08 0.29 -0.75 4.32 3.62 1djeA1 LYS 224 HB2 -0.12 0.04 0.11 -0.04 1.87 1.85 1djeA1 LYS 224 HB3 -0.21 -0.04 0.12 -0.04 1.79 1.62 1djeA1 LYS 224 HG2 -0.19 0.18 -0.17 -0.04 1.46 1.24 1djeA1 LYS 224 HG3 -0.10 -0.02 -0.32 -0.04 1.46 0.99 1djeA1 LYS 224 HD2 -0.11 -0.05 -0.02 -0.04 1.69 1.47 1djeA1 LYS 224 HD3 -0.21 -0.01 0.00 -0.04 1.68 1.42 1djeA1 LYS 224 HE2 -0.10 0.12 0.01 -0.04 2.99 2.97 1djeA1 LYS 224 HE3 -0.06 -0.05 0.00 -0.04 2.99 2.84 1djeA1 VAL 225 H -0.09 0.46 -0.09 -0.55 8.24 7.97 1djeA1 VAL 225 HA -0.08 0.16 0.75 -0.75 4.13 4.21 1djeA1 VAL 225 HB -0.02 -0.10 -0.08 -0.04 2.12 1.88 1djeA1 VAL 225 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.65 1djeA1 VAL 225 HG23 -0.03 0.06 -0.37 -0.04 0.95 0.56 1djeA1 LYS 226 H -0.09 0.20 -0.02 -0.55 8.42 7.97 1djeA1 LYS 226 HA -0.01 0.16 0.70 -0.75 4.32 4.42 1djeA1 LYS 226 HB2 -0.19 0.04 -0.11 -0.04 1.87 1.57 1djeA1 LYS 226 HB3 -0.17 -0.04 0.10 -0.04 1.79 1.64 1djeA1 LYS 226 HG2 -0.33 0.06 -0.20 -0.04 1.46 0.95 1djeA1 LYS 226 HG3 -0.54 0.04 -0.07 -0.04 1.46 0.85 1djeA1 LYS 226 HD2 -0.34 0.06 -0.02 -0.04 1.69 1.35 1djeA1 LYS 226 HD3 -0.29 -0.08 -0.02 -0.04 1.68 1.25 1djeA1 LYS 226 HE2 -0.83 -0.08 -0.06 -0.04 2.99 1.97 1djeA1 LYS 226 HE3 -1.29 0.14 -0.09 -0.04 2.99 1.71 1djeA1 PRO 227 HA -0.03 0.04 0.35 -0.51 4.44 4.29 1djeA1 PRO 227 HB2 0.01 0.20 -0.11 -0.04 2.28 2.34 1djeA1 PRO 227 HB3 0.01 -0.09 -0.10 -0.04 2.02 1.80 1djeA1 PRO 227 HG2 0.09 0.05 -0.22 -0.04 2.03 1.90 1djeA1 PRO 227 HG3 0.03 -0.11 -0.03 -0.04 2.03 1.88 1djeA1 PRO 227 HD2 0.16 0.15 0.04 -0.04 3.68 4.00 1djeA1 PRO 227 HD3 0.04 0.06 -0.16 -0.04 3.65 3.55 1djeA1 GLU 228 H -0.13 0.01 0.30 -0.55 8.60 8.23 1djeA1 GLU 228 HA -0.25 0.08 0.51 -0.75 4.29 3.88 1djeA1 GLU 228 HB2 -0.42 -0.07 0.25 -0.04 2.09 1.80 1djeA1 GLU 228 HB3 -0.97 -0.03 0.07 -0.04 1.99 1.02 1djeA1 GLU 228 HG2 -2.05 0.03 0.09 -0.04 2.34 0.37 1djeA1 GLU 228 HG3 -0.64 0.04 0.09 -0.04 2.34 1.79 1djeA1 LEU 229 H -0.04 0.46 0.07 -0.55 8.37 8.31 1djeA1 LEU 229 HA -0.06 0.34 1.03 -0.75 4.35 4.90 1djeA1 LEU 229 HB2 0.00 -0.06 0.14 -0.04 1.64 1.68 1djeA1 LEU 229 HB3 -0.03 -0.05 -0.07 -0.04 1.64 1.45 1djeA1 LEU 229 HG -0.02 -0.03 -0.30 -0.04 1.64 1.25 1djeA1 LEU 229 HD13 0.10 0.00 -0.14 -0.04 0.93 0.85 1djeA1 LEU 229 HD23 0.03 0.02 -0.05 -0.04 0.89 0.85 1djeA1 LEU 230 H -0.23 0.59 0.27 -0.55 8.37 8.46 1djeA1 LEU 230 HA -0.09 0.13 0.97 -0.75 4.35 4.61 1djeA1 LEU 230 HB2 -0.10 0.08 -0.02 -0.04 1.64 1.56 1djeA1 LEU 230 HB3 -0.53 0.04 0.11 -0.04 1.64 1.21 1djeA1 LEU 230 HG -0.16 -0.08 -0.32 -0.04 1.64 1.03 1djeA1 LEU 230 HD13 -0.06 -0.00 0.05 -0.04 0.93 0.88 1djeA1 LEU 230 HD23 -0.09 0.03 -0.05 -0.04 0.89 0.74 1djeA1 VAL 231 H -0.11 0.65 0.38 -0.55 8.24 8.61 1djeA1 VAL 231 HA -0.14 0.32 1.13 -0.75 4.13 4.69 1djeA1 VAL 231 HB -0.15 -0.13 0.20 -0.04 2.12 2.01 1djeA1 VAL 231 HG13 -0.22 -0.02 -0.15 -0.04 0.97 0.55 1djeA1 VAL 231 HG23 -0.14 0.02 -0.17 -0.04 0.95 0.62 1djeA1 VAL 232 H -0.18 0.74 0.34 -0.55 8.24 8.59 1djeA1 VAL 232 HA -0.16 0.03 0.95 -0.75 4.13 4.20 1djeA1 VAL 232 HB -0.06 0.06 -0.02 -0.04 2.12 2.07 1djeA1 VAL 232 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 1djeA1 VAL 232 HG23 -0.05 0.02 -0.04 -0.04 0.95 0.84 1djeA1 THR 233 H -0.26 0.18 0.17 -0.55 8.28 7.83 1djeA1 THR 233 HA -0.68 0.23 1.11 -0.75 4.39 4.31 1djeA1 THR 233 HB -0.27 -0.04 -0.01 -0.04 4.32 3.96 1djeA1 THR 233 HG23 -0.20 -0.03 0.04 -0.04 1.22 1.00 1djeA1 PHE 234 H -0.35 0.78 0.11 -0.55 8.34 8.32 1djeA1 PHE 234 HA -0.20 0.18 0.68 -0.75 4.62 4.53 1djeA1 PHE 234 HB2 -0.11 0.12 -0.35 -0.04 3.15 2.76 1djeA1 PHE 234 HB3 -0.17 0.02 -0.04 -0.04 3.06 2.83 1djeA1 PHE 234 HD2 -1.18 0.04 -0.34 -0.04 7.28 5.75 1djeA1 PHE 234 HE2 -0.29 0.07 -0.27 -0.04 7.38 6.84 1djeA1 PHE 234 HZ -0.10 0.03 -0.25 -0.04 7.32 6.95 1djeA1 GLY 235 H -0.05 0.05 -0.13 -0.55 8.43 7.75 1djeA1 GLY 235 HA2 0.03 0.38 0.21 -0.51 4.01 4.12 1djeA1 GLY 235 HA3 -0.01 -0.02 0.29 -0.51 4.01 3.77 1djeA1 LYS 236 H 0.04 -0.01 -0.53 -0.55 8.42 7.36 1djeA1 LYS 236 HA -0.17 0.28 0.87 -0.75 4.32 4.54 1djeA1 LYS 236 HB2 -0.02 0.07 0.20 -0.04 1.87 2.08 1djeA1 LYS 236 HB3 -0.18 0.04 0.27 -0.04 1.79 1.88 1djeA1 LYS 236 HG2 -0.02 0.07 0.02 -0.04 1.46 1.49 1djeA1 LYS 236 HG3 -0.10 0.08 -0.16 -0.04 1.46 1.24 1djeA1 LYS 236 HD2 -0.13 -0.18 -0.10 -0.04 1.69 1.25 1djeA1 LYS 236 HD3 -0.33 -0.01 -0.08 -0.04 1.68 1.22 1djeA1 LYS 236 HE2 0.07 0.12 -0.05 -0.04 2.99 3.09 1djeA1 LYS 236 HE3 -0.03 -0.00 -0.09 -0.04 2.99 2.82 1djeA1 GLY 237 H 0.11 0.26 0.20 -0.55 8.43 8.45 1djeA1 GLY 237 HA2 0.10 -0.15 0.48 -0.51 4.01 3.93 1djeA1 GLY 237 HA3 0.24 0.25 0.34 -0.51 4.01 4.32 1djeA1 PHE 238 H 0.42 -0.00 -0.34 -0.55 8.34 7.87 1djeA1 PHE 238 HA 0.02 0.13 0.35 -0.75 4.62 4.36 1djeA1 PHE 238 HB2 0.19 -0.14 0.05 -0.04 3.15 3.21 1djeA1 PHE 238 HB3 0.05 0.02 -0.08 -0.04 3.06 3.00 1djeA1 PHE 238 HD2 0.01 -0.01 -0.08 -0.04 7.28 7.15 1djeA1 PHE 238 HE2 0.03 0.01 -0.14 -0.04 7.38 7.23 1djeA1 PHE 238 HZ -0.19 0.06 -0.10 -0.04 7.32 7.04 1djeA1 GLY 239 H 0.10 0.31 -0.55 -0.55 8.43 7.74 1djeA1 GLY 239 HA2 -0.02 -0.01 0.16 -0.51 4.01 3.64 1djeA1 GLY 239 HA3 -0.01 -0.02 0.11 -0.51 4.01 3.59 1djeA1 VAL 240 H 0.12 0.33 -0.27 -0.55 8.24 7.87 1djeA1 VAL 240 HA -0.04 0.18 0.76 -0.75 4.13 4.28 1djeA1 VAL 240 HB 0.12 -0.12 0.08 -0.04 2.12 2.16 1djeA1 VAL 240 HG13 0.14 0.01 0.01 -0.04 0.97 1.08 1djeA1 VAL 240 HG23 0.05 0.06 -0.36 -0.04 0.95 0.65 1djeA1 SER 241 H 0.15 0.37 0.06 -0.55 8.46 8.49 1djeA1 SER 241 HA 0.06 -0.08 0.41 -0.75 4.49 4.13 1djeA1 SER 241 HB2 0.06 0.27 -0.29 -0.04 3.95 3.94 1djeA1 SER 241 HB3 0.13 -0.00 -0.18 -0.04 3.93 3.83 1djeA1 GLY 242 H 0.05 0.03 0.14 -0.55 8.43 8.10 1djeA1 GLY 242 HA2 0.09 0.16 0.05 -0.51 4.01 3.81 1djeA1 GLY 242 HA3 0.23 0.30 0.90 -0.51 4.01 4.93 1djeA1 ALA 243 H 0.10 0.67 0.26 -0.55 8.40 8.89 1djeA1 ALA 243 HA -1.06 0.08 0.59 -0.75 4.34 3.20 1djeA1 ALA 243 HB3 -0.21 0.00 -0.24 -0.04 1.41 0.92 1djeA1 ALA 244 H -0.36 0.68 0.38 -0.55 8.40 8.55 1djeA1 ALA 244 HA 0.18 0.33 0.89 -0.75 4.34 4.99 1djeA1 ALA 244 HB3 0.19 0.00 -0.09 -0.04 1.41 1.47 1djeA1 VAL 245 H 0.21 0.61 0.30 -0.55 8.24 8.81 1djeA1 VAL 245 HA -0.06 0.19 0.96 -0.75 4.13 4.46 1djeA1 VAL 245 HB 0.25 0.00 0.12 -0.04 2.12 2.45 1djeA1 VAL 245 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 1djeA1 VAL 245 HG23 -0.15 -0.02 -0.09 -0.04 0.95 0.65 1djeA1 LEU 246 H -0.18 0.75 0.34 -0.55 8.37 8.74 1djeA1 LEU 246 HA -0.11 0.26 0.98 -0.75 4.35 4.72 1djeA1 LEU 246 HB2 -0.62 -0.05 0.19 -0.04 1.64 1.11 1djeA1 LEU 246 HB3 -1.30 0.07 -0.05 -0.04 1.64 0.32 1djeA1 LEU 246 HG -0.29 0.01 -0.10 -0.04 1.64 1.22 1djeA1 LEU 246 HD13 0.03 0.04 -0.21 -0.04 0.93 0.75 1djeA1 LEU 246 HD23 -0.03 -0.03 -0.30 -0.04 0.89 0.50 1djeA1 CYS 247 H 0.04 0.63 0.35 -0.55 8.50 8.97 1djeA1 CYS 247 HA 0.14 0.31 0.73 -0.75 4.58 5.01 1djeA1 CYS 247 HB2 0.02 -0.14 0.11 -0.04 2.97 2.92 1djeA1 CYS 247 HB3 -0.00 0.13 -0.29 -0.04 2.97 2.76 1djeA1 SER 248 H 0.00 0.18 0.20 -0.55 8.46 8.29 1djeA1 SER 248 HA 0.05 0.12 0.62 -0.75 4.49 4.53 1djeA1 SER 248 HB2 0.00 0.00 0.21 -0.04 3.95 4.12 1djeA1 SER 248 HB3 -0.06 0.18 0.18 -0.04 3.93 4.18 1djeA1 SER 249 H 0.04 0.22 0.19 -0.55 8.46 8.36 1djeA1 SER 249 HA 0.05 0.14 0.37 -0.75 4.49 4.29 1djeA1 SER 249 HB2 0.04 0.02 0.04 -0.04 3.95 4.01 1djeA1 SER 249 HB3 0.04 0.08 0.06 -0.04 3.93 4.07 1djeA1 THR 250 H 0.06 0.10 -0.05 -0.55 8.28 7.84 1djeA1 THR 250 HA 0.09 0.16 0.49 -0.75 4.39 4.38 1djeA1 THR 250 HB 0.12 0.08 0.03 -0.04 4.32 4.51 1djeA1 THR 250 HG23 0.07 0.02 0.02 -0.04 1.22 1.29 1djeA1 VAL 251 H 0.08 0.03 -0.30 -0.55 8.24 7.50 1djeA1 VAL 251 HA 0.17 0.15 0.37 -0.75 4.13 4.07 1djeA1 VAL 251 HB 0.05 -0.09 0.06 -0.04 2.12 2.10 1djeA1 VAL 251 HG13 0.12 0.03 -0.15 -0.04 0.97 0.92 1djeA1 VAL 251 HG23 0.09 0.02 0.00 -0.04 0.95 1.02 1djeA1 ALA 252 H 0.09 0.42 -0.36 -0.55 8.40 8.00 1djeA1 ALA 252 HA 0.10 0.01 0.32 -0.75 4.34 4.02 1djeA1 ALA 252 HB3 0.05 0.04 -0.04 -0.04 1.41 1.43 1djeA1 ASP 253 H 0.09 0.53 -0.16 -0.55 8.40 8.31 1djeA1 ASP 253 HA 0.01 0.04 0.43 -0.75 4.63 4.35 1djeA1 ASP 253 HB2 0.10 0.07 0.15 -0.04 2.71 2.99 1djeA1 ASP 253 HB3 0.04 -0.00 -0.01 -0.04 2.70 2.69 1djeA1 TYR 254 H 0.26 0.49 -0.22 -0.55 8.29 8.26 1djeA1 TYR 254 HA 0.14 0.04 0.39 -0.75 4.56 4.38 1djeA1 TYR 254 HB2 0.18 0.03 0.10 -0.04 3.06 3.34 1djeA1 TYR 254 HB3 0.17 0.09 0.15 -0.04 2.98 3.35 1djeA1 TYR 254 HD2 0.24 -0.03 -0.15 -0.04 7.15 7.17 1djeA1 TYR 254 HE2 0.02 0.02 -0.18 -0.04 6.85 6.67 1djeA1 LEU 255 H 0.26 0.58 -0.16 -0.55 8.37 8.50 1djeA1 LEU 255 HA 0.21 -0.02 0.41 -0.75 4.35 4.19 1djeA1 LEU 255 HB2 0.16 0.09 0.10 -0.04 1.64 1.95 1djeA1 LEU 255 HB3 0.21 -0.10 -0.01 -0.04 1.64 1.69 1djeA1 LEU 255 HG 0.32 0.15 0.00 -0.04 1.64 2.07 1djeA1 LEU 255 HD13 0.18 -0.04 -0.13 -0.04 0.93 0.90 1djeA1 LEU 255 HD23 0.28 -0.01 -0.08 -0.04 0.89 1.04 1djeA1 LEU 256 H 0.03 0.58 -0.28 -0.55 8.37 8.15 1djeA1 LEU 256 HA 0.03 -0.04 0.34 -0.75 4.35 3.93 1djeA1 LEU 256 HB2 -0.04 0.13 0.15 -0.04 1.64 1.83 1djeA1 LEU 256 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.56 1djeA1 LEU 256 HG -0.05 -0.00 -0.00 -0.04 1.64 1.55 1djeA1 LEU 256 HD13 -0.13 -0.02 -0.08 -0.04 0.93 0.66 1djeA1 LEU 256 HD23 -0.19 -0.02 -0.03 -0.04 0.89 0.60 1djeA1 GLN 257 H -0.27 0.34 -0.50 -0.55 8.47 7.50 1djeA1 GLN 257 HA -0.36 0.09 0.72 -0.75 4.36 4.05 1djeA1 GLN 257 HB2 -1.30 0.10 0.13 -0.04 2.15 1.03 1djeA1 GLN 257 HB3 -1.30 -0.07 0.00 -0.04 2.02 0.61 1djeA1 GLN 257 HG2 -0.23 0.25 -0.02 -0.04 2.40 2.36 1djeA1 GLN 257 HG3 -0.30 -0.08 -0.04 -0.04 2.39 1.93 1djeA1 GLN 257 HE21 -0.08 -0.03 -0.06 -0.04 6.97 6.76 1djeA1 GLN 257 HE22 -0.10 -0.00 -0.11 -0.04 7.69 7.44 1djeA1 PHE 258 H -0.27 0.32 0.03 -0.55 8.34 7.87 1djeA1 PHE 258 HA -0.09 0.20 0.84 -0.75 4.62 4.81 1djeA1 PHE 258 HB2 -0.37 0.02 0.00 -0.04 3.15 2.76 1djeA1 PHE 258 HB3 -0.15 0.01 0.07 -0.04 3.06 2.95 1djeA1 PHE 258 HD2 -0.88 0.02 -0.04 -0.04 7.28 6.34 1djeA1 PHE 258 HE2 -0.17 -0.04 -0.03 -0.04 7.38 7.10 1djeA1 PHE 258 HZ -0.07 -0.03 -0.04 -0.04 7.32 7.14 1djeA1 ALA 259 H 0.04 0.64 0.15 -0.55 8.40 8.69 1djeA1 ALA 259 HA 0.15 0.12 0.68 -0.75 4.34 4.54 1djeA1 ALA 259 HB3 0.22 -0.01 0.07 -0.04 1.41 1.65 1djeA1 ARG 260 H 0.13 0.28 0.18 -0.55 8.46 8.50 1djeA1 ARG 260 HA 0.09 0.11 0.31 -0.75 4.34 4.10 1djeA1 ARG 260 HB2 0.09 -0.01 0.06 -0.04 1.90 2.00 1djeA1 ARG 260 HB3 0.23 -0.00 -0.00 -0.04 1.80 1.98 1djeA1 ARG 260 HG2 0.22 0.04 -0.06 -0.04 1.67 1.82 1djeA1 ARG 260 HG3 0.12 0.18 0.05 -0.04 1.67 1.98 1djeA1 ARG 260 HD2 0.05 -0.00 0.00 -0.04 3.22 3.23 1djeA1 ARG 260 HD3 0.04 -0.05 -0.01 -0.04 3.22 3.16 1djeA1 HIS 261 H 0.24 0.11 -0.14 -0.55 8.41 8.08 1djeA1 HIS 261 HA 0.12 0.10 0.40 -0.75 4.63 4.50 1djeA1 HIS 261 HB2 0.22 -0.02 0.03 -0.04 3.26 3.46 1djeA1 HIS 261 HB3 0.31 -0.00 -0.17 -0.04 3.20 3.29 1djeA1 HIS 261 HD2 0.12 0.02 -0.00 -0.04 6.97 7.06 1djeA1 HIS 261 HE1 0.13 0.02 -0.03 -0.04 7.75 7.82 1djeA1 LEU 262 H 0.17 0.18 -0.57 -0.55 8.37 7.60 1djeA1 LEU 262 HA -0.09 0.04 0.43 -0.75 4.35 3.97 1djeA1 LEU 262 HB2 0.03 0.25 0.08 -0.04 1.64 1.96 1djeA1 LEU 262 HB3 -0.02 0.07 -0.12 -0.04 1.64 1.52 1djeA1 LEU 262 HG -0.36 -0.14 -0.11 -0.04 1.64 0.98 1djeA1 LEU 262 HD13 -0.04 0.00 -0.16 -0.04 0.93 0.69 1djeA1 LEU 262 HD23 -0.47 0.00 -0.01 -0.04 0.89 0.37 1djeA1 ILE 263 H -0.14 0.24 -0.08 -0.55 8.25 7.73 1djeA1 ILE 263 HA -0.59 0.05 0.48 -0.75 4.18 3.36 1djeA1 ILE 263 HB -0.61 -0.04 0.03 -0.04 1.89 1.24 1djeA1 ILE 263 HG12 -1.06 0.07 -0.03 -0.04 1.49 0.42 1djeA1 ILE 263 HG13 -0.37 -0.03 -0.09 -0.04 1.21 0.67 1djeA1 ILE 263 HG23 -1.11 -0.01 -0.12 -0.04 0.93 -0.35 1djeA1 ILE 263 HD13 -0.27 -0.04 -0.45 -0.04 0.88 0.08 1djeA1 TYR 264 H -0.03 0.48 -0.15 -0.55 8.29 8.04 1djeA1 TYR 264 HA -0.04 0.13 0.67 -0.75 4.56 4.57 1djeA1 TYR 264 HB2 -0.04 0.09 0.03 -0.04 3.06 3.10 1djeA1 TYR 264 HB3 -0.03 -0.05 0.16 -0.04 2.98 3.02 1djeA1 TYR 264 HD2 -0.04 -0.02 -0.00 -0.04 7.15 7.04 1djeA1 TYR 264 HE2 -0.05 0.02 -0.05 -0.04 6.85 6.73 1djeA1 SER 265 H 0.03 0.29 -0.32 -0.55 8.46 7.91 1djeA1 SER 265 HA 0.07 0.15 0.89 -0.75 4.49 4.85 1djeA1 SER 265 HB2 0.15 -0.03 0.02 -0.04 3.95 4.04 1djeA1 SER 265 HB3 0.10 0.08 0.04 -0.04 3.93 4.12 1djeA1 THR 266 H 0.04 0.10 0.03 -0.55 8.28 7.91 1djeA1 THR 266 HA 0.02 0.01 0.14 -0.75 4.39 3.81 1djeA1 THR 266 HB 0.03 -0.02 0.04 -0.04 4.32 4.33 1djeA1 THR 266 HG23 0.02 0.08 -0.07 -0.04 1.22 1.21 1djeA1 SER 267 H 0.00 0.47 0.29 -0.55 8.46 8.68 1djeA1 SER 267 HA -0.09 0.06 0.44 -0.75 4.49 4.14 1djeA1 SER 267 HB2 -0.45 -0.08 0.17 -0.04 3.95 3.55 1djeA1 SER 267 HB3 -0.14 -0.07 0.15 -0.04 3.93 3.83 1djeA1 MET 268 H -0.10 0.03 0.08 -0.55 8.47 7.94 1djeA1 MET 268 HA 0.04 0.13 0.44 -0.75 4.52 4.38 1djeA1 MET 268 HB2 0.07 0.04 0.05 -0.04 2.15 2.26 1djeA1 MET 268 HB3 0.05 -0.04 0.05 -0.04 2.03 2.04 1djeA1 MET 268 HG2 0.04 -0.06 0.01 -0.04 2.63 2.58 1djeA1 MET 268 HG3 0.22 0.08 -0.35 -0.04 2.56 2.47 1djeA1 MET 268 HE3 0.10 -0.02 -0.03 -0.04 2.10 2.11 1djeA1 PRO 269 HA -0.04 0.23 0.56 -0.51 4.44 4.67 1djeA1 PRO 269 HB2 -0.21 -0.26 0.12 -0.04 2.28 1.89 1djeA1 PRO 269 HB3 -0.16 0.26 0.09 -0.04 2.02 2.18 1djeA1 PRO 269 HG2 -0.09 0.04 0.05 -0.04 2.03 2.00 1djeA1 PRO 269 HG3 -0.05 0.03 0.02 -0.04 2.03 1.99 1djeA1 PRO 269 HD2 0.00 0.05 0.19 -0.04 3.68 3.88 1djeA1 PRO 269 HD3 0.01 0.18 0.20 -0.04 3.65 4.00 1djeA1 PRO 270 HA -0.46 -0.05 0.51 -0.51 4.44 3.94 1djeA1 PRO 270 HB2 -0.34 0.16 0.03 -0.04 2.28 2.09 1djeA1 PRO 270 HB3 -0.82 -0.11 0.10 -0.04 2.02 1.15 1djeA1 PRO 270 HG2 -0.23 0.20 0.06 -0.04 2.03 2.03 1djeA1 PRO 270 HG3 -0.42 -0.06 0.13 -0.04 2.03 1.64 1djeA1 PRO 270 HD2 -0.10 0.44 0.10 -0.04 3.68 4.08 1djeA1 PRO 270 HD3 -0.06 0.10 0.21 -0.04 3.65 3.87 1djeA1 ALA 271 H -0.18 0.27 -0.31 -0.55 8.40 7.63 1djeA1 ALA 271 HA -0.08 0.04 0.37 -0.75 4.34 3.92 1djeA1 ALA 271 HB3 -0.34 0.10 -0.09 -0.04 1.41 1.03 1djeA1 GLN 272 H -0.25 0.19 -0.24 -0.55 8.47 7.62 1djeA1 GLN 272 HA 0.12 0.08 0.60 -0.75 4.36 4.40 1djeA1 GLN 272 HB2 -0.06 -0.02 0.09 -0.04 2.15 2.12 1djeA1 GLN 272 HB3 0.00 0.18 0.04 -0.04 2.02 2.20 1djeA1 GLN 272 HG2 0.12 -0.02 -0.28 -0.04 2.40 2.18 1djeA1 GLN 272 HG3 0.31 -0.01 0.01 -0.04 2.39 2.66 1djeA1 GLN 272 HE21 0.13 -0.07 -0.26 -0.04 6.97 6.74 1djeA1 GLN 272 HE22 0.16 0.21 -0.10 -0.04 7.69 7.92 1djeA1 ALA 273 H -0.07 0.42 -0.24 -0.55 8.40 7.97 1djeA1 ALA 273 HA -0.02 0.00 0.37 -0.75 4.34 3.95 1djeA1 ALA 273 HB3 -0.08 0.05 -0.03 -0.04 1.41 1.31 1djeA1 GLN 274 H -0.08 0.48 -0.20 -0.55 8.47 8.13 1djeA1 GLN 274 HA -0.04 0.01 0.45 -0.75 4.36 4.03 1djeA1 GLN 274 HB2 0.01 0.16 0.12 -0.04 2.15 2.40 1djeA1 GLN 274 HB3 0.03 -0.03 -0.00 -0.04 2.02 1.98 1djeA1 GLN 274 HG2 -0.07 0.06 0.02 -0.04 2.40 2.37 1djeA1 GLN 274 HG3 0.14 0.00 0.03 -0.04 2.39 2.52 1djeA1 GLN 274 HE21 0.09 0.00 -0.03 -0.04 6.97 7.00 1djeA1 GLN 274 HE22 0.24 0.03 -0.03 -0.04 7.69 7.89 1djeA1 ALA 275 H 0.09 0.49 -0.26 -0.55 8.40 8.17 1djeA1 ALA 275 HA 0.08 -0.00 0.50 -0.75 4.34 4.16 1djeA1 ALA 275 HB3 0.30 0.05 0.11 -0.04 1.41 1.83 1djeA1 LEU 276 H 0.01 0.51 -0.27 -0.55 8.37 8.08 1djeA1 LEU 276 HA -0.03 0.02 0.41 -0.75 4.35 3.99 1djeA1 LEU 276 HB2 -0.14 0.14 0.12 -0.04 1.64 1.72 1djeA1 LEU 276 HB3 -0.41 -0.07 -0.04 -0.04 1.64 1.08 1djeA1 LEU 276 HG 0.00 0.17 0.02 -0.04 1.64 1.80 1djeA1 LEU 276 HD13 -0.10 -0.00 -0.06 -0.04 0.93 0.72 1djeA1 LEU 276 HD23 -0.24 -0.02 -0.04 -0.04 0.89 0.55 1djeA1 ARG 277 H -0.07 0.55 -0.13 -0.55 8.46 8.26 1djeA1 ARG 277 HA -0.12 0.02 0.50 -0.75 4.34 3.99 1djeA1 ARG 277 HB2 -0.06 0.09 0.14 -0.04 1.90 2.03 1djeA1 ARG 277 HB3 -0.07 -0.03 0.01 -0.04 1.80 1.67 1djeA1 ARG 277 HG2 -0.08 -0.06 -0.00 -0.04 1.67 1.49 1djeA1 ARG 277 HG3 -0.08 0.23 0.08 -0.04 1.67 1.86 1djeA1 ARG 277 HD2 -0.08 0.04 -0.03 -0.04 3.22 3.10 1djeA1 ARG 277 HD3 -0.07 -0.03 -0.04 -0.04 3.22 3.05 1djeA1 ALA 278 H -0.05 0.57 -0.23 -0.55 8.40 8.15 1djeA1 ALA 278 HA -0.09 0.00 0.39 -0.75 4.34 3.89 1djeA1 ALA 278 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 1djeA1 SER 279 H -0.09 0.55 -0.17 -0.55 8.46 8.21 1djeA1 SER 279 HA -0.22 -0.04 0.41 -0.75 4.49 3.89 1djeA1 SER 279 HB2 -0.05 0.07 0.10 -0.04 3.95 4.03 1djeA1 SER 279 HB3 0.01 0.02 0.17 -0.04 3.93 4.08 1djeA1 LEU 280 H -0.17 0.69 -0.11 -0.55 8.37 8.23 1djeA1 LEU 280 HA -0.63 -0.01 0.47 -0.75 4.35 3.42 1djeA1 LEU 280 HB2 -0.17 -0.02 0.08 -0.04 1.64 1.49 1djeA1 LEU 280 HB3 -0.24 0.13 0.14 -0.04 1.64 1.63 1djeA1 LEU 280 HG -0.53 0.01 -0.23 -0.04 1.64 0.84 1djeA1 LEU 280 HD13 -1.58 -0.02 -0.01 -0.04 0.93 -0.71 1djeA1 LEU 280 HD23 -0.23 0.01 -0.14 -0.04 0.89 0.49 1djeA1 ALA 281 H -0.21 0.55 -0.26 -0.55 8.40 7.94 1djeA1 ALA 281 HA -0.19 0.02 0.39 -0.75 4.34 3.80 1djeA1 ALA 281 HB3 -0.12 0.02 0.09 -0.04 1.41 1.35 1djeA1 VAL 282 H -0.23 0.55 -0.12 -0.55 8.24 7.89 1djeA1 VAL 282 HA -0.15 -0.08 0.55 -0.75 4.13 3.70 1djeA1 VAL 282 HB -0.30 0.17 0.17 -0.04 2.12 2.12 1djeA1 VAL 282 HG13 -0.20 -0.03 -0.12 -0.04 0.97 0.58 1djeA1 VAL 282 HG23 -0.46 0.03 0.04 -0.04 0.95 0.53 1djeA1 ILE 283 H -0.32 0.65 -0.07 -0.55 8.25 7.96 1djeA1 ILE 283 HA -0.15 -0.04 0.38 -0.75 4.18 3.62 1djeA1 ILE 283 HB -0.54 0.09 0.20 -0.04 1.89 1.60 1djeA1 ILE 283 HG12 -0.25 -0.01 0.03 -0.04 1.49 1.22 1djeA1 ILE 283 HG13 -0.38 0.05 0.06 -0.04 1.21 0.90 1djeA1 ILE 283 HG23 -0.10 0.02 -0.11 -0.04 0.93 0.69 1djeA1 ILE 283 HD13 -1.05 -0.05 -0.14 -0.04 0.88 -0.40 1djeA1 ARG 284 H -0.25 0.46 -0.27 -0.55 8.46 7.84 1djeA1 ARG 284 HA -0.03 0.10 0.43 -0.75 4.34 4.09 1djeA1 ARG 284 HB2 -0.17 0.02 0.06 -0.04 1.90 1.77 1djeA1 ARG 284 HB3 -0.07 -0.09 0.14 -0.04 1.80 1.75 1djeA1 ARG 284 HG2 -0.34 0.08 0.03 -0.04 1.67 1.40 1djeA1 ARG 284 HG3 -0.59 0.21 0.06 -0.04 1.67 1.30 1djeA1 ARG 284 HD2 -0.65 -0.04 -0.04 -0.04 3.22 2.45 1djeA1 ARG 284 HD3 -0.25 -0.04 -0.05 -0.04 3.22 2.84 1djeA1 SER 285 H -0.09 0.41 -0.53 -0.55 8.46 7.70 1djeA1 SER 285 HA -0.03 0.16 0.53 -0.75 4.49 4.39 1djeA1 SER 285 HB2 -0.03 -0.12 0.20 -0.04 3.95 3.96 1djeA1 SER 285 HB3 -0.07 0.38 0.19 -0.04 3.93 4.39 1djeA1 ASP 286 H -0.01 0.18 0.21 -0.55 8.40 8.23 1djeA1 ASP 286 HA 0.00 0.11 0.51 -0.75 4.63 4.51 1djeA1 ASP 286 HB2 0.00 -0.02 0.11 -0.04 2.71 2.76 1djeA1 ASP 286 HB3 0.01 0.03 0.07 -0.04 2.70 2.76 1djeA1 GLU 287 H -0.00 0.09 -0.13 -0.55 8.60 8.02 1djeA1 GLU 287 HA 0.02 0.08 0.53 -0.75 4.29 4.17 1djeA1 GLU 287 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 1djeA1 GLU 287 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 1djeA1 GLU 287 HG2 0.05 0.03 -0.13 -0.04 2.34 2.26 1djeA1 GLU 287 HG3 0.05 0.01 0.07 -0.04 2.34 2.42 1djeA1 GLY 288 H -0.02 0.16 -0.24 -0.55 8.43 7.79 1djeA1 GLY 288 HA2 -0.02 -0.04 0.45 -0.51 4.01 3.88 1djeA1 GLY 288 HA3 -0.04 0.39 0.34 -0.51 4.01 4.19 1djeA1 ASP 289 H 0.00 0.42 -0.12 -0.55 8.40 8.15 1djeA1 ASP 289 HA 0.03 0.02 0.44 -0.75 4.63 4.36 1djeA1 ASP 289 HB2 0.02 0.14 0.22 -0.04 2.71 3.04 1djeA1 ASP 289 HB3 0.02 -0.05 0.04 -0.04 2.70 2.67 1djeA1 ALA 290 H 0.02 0.53 -0.14 -0.55 8.40 8.27 1djeA1 ALA 290 HA 0.02 -0.00 0.41 -0.75 4.34 4.02 1djeA1 ALA 290 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 1djeA1 ARG 291 H 0.02 0.55 -0.21 -0.55 8.46 8.27 1djeA1 ARG 291 HA 0.04 0.03 0.52 -0.75 4.34 4.17 1djeA1 ARG 291 HB2 0.02 0.11 0.23 -0.04 1.90 2.22 1djeA1 ARG 291 HB3 0.04 -0.08 0.10 -0.04 1.80 1.83 1djeA1 ARG 291 HG2 0.04 -0.02 0.05 -0.04 1.67 1.69 1djeA1 ARG 291 HG3 0.04 0.09 0.08 -0.04 1.67 1.83 1djeA1 ARG 291 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.10 1djeA1 ARG 291 HD3 0.05 0.27 0.06 -0.04 3.22 3.56 1djeA1 ARG 292 H 0.03 0.66 0.01 -0.55 8.46 8.61 1djeA1 ARG 292 HA 0.05 0.01 0.55 -0.75 4.34 4.19 1djeA1 ARG 292 HB2 0.04 0.02 0.15 -0.04 1.90 2.07 1djeA1 ARG 292 HB3 0.04 -0.03 0.06 -0.04 1.80 1.83 1djeA1 ARG 292 HG2 0.06 -0.04 0.14 -0.04 1.67 1.79 1djeA1 ARG 292 HG3 0.04 0.14 0.13 -0.04 1.67 1.93 1djeA1 ARG 292 HD2 0.06 -0.08 -0.29 -0.04 3.22 2.86 1djeA1 ARG 292 HD3 0.07 0.14 -0.18 -0.04 3.22 3.20 1djeA1 GLU 293 H 0.03 0.62 -0.15 -0.55 8.60 8.56 1djeA1 GLU 293 HA 0.03 0.03 0.57 -0.75 4.29 4.17 1djeA1 GLU 293 HB2 0.03 -0.02 0.11 -0.04 2.09 2.17 1djeA1 GLU 293 HB3 0.03 0.10 0.16 -0.04 1.99 2.25 1djeA1 GLU 293 HG2 0.03 -0.02 -0.00 -0.04 2.34 2.31 1djeA1 GLU 293 HG3 0.03 -0.00 -0.25 -0.04 2.34 2.07 1djeA1 LYS 294 H 0.04 0.60 -0.07 -0.55 8.42 8.43 1djeA1 LYS 294 HA 0.04 -0.02 0.54 -0.75 4.32 4.12 1djeA1 LYS 294 HB2 0.03 0.04 0.20 -0.04 1.87 2.10 1djeA1 LYS 294 HB3 0.04 0.10 0.24 -0.04 1.79 2.14 1djeA1 LYS 294 HG2 0.05 -0.03 -0.15 -0.04 1.46 1.29 1djeA1 LYS 294 HG3 0.04 -0.11 0.08 -0.04 1.46 1.43 1djeA1 LYS 294 HD2 0.03 -0.08 0.06 -0.04 1.69 1.66 1djeA1 LYS 294 HD3 0.04 0.24 0.12 -0.04 1.68 2.04 1djeA1 LYS 294 HE2 0.05 -0.02 0.06 -0.04 2.99 3.03 1djeA1 LYS 294 HE3 0.03 -0.17 0.06 -0.04 2.99 2.87 1djeA1 LEU 295 H 0.05 0.66 -0.05 -0.55 8.37 8.48 1djeA1 LEU 295 HA 0.06 -0.02 0.39 -0.75 4.35 4.03 1djeA1 LEU 295 HB2 0.07 0.01 0.14 -0.04 1.64 1.82 1djeA1 LEU 295 HB3 0.05 0.18 0.18 -0.04 1.64 2.00 1djeA1 LEU 295 HG 0.03 0.01 -0.25 -0.04 1.64 1.39 1djeA1 LEU 295 HD13 0.06 -0.04 -0.19 -0.04 0.93 0.72 1djeA1 LEU 295 HD23 0.05 0.01 0.02 -0.04 0.89 0.93 1djeA1 ALA 296 H 0.04 0.54 -0.20 -0.55 8.40 8.23 1djeA1 ALA 296 HA 0.03 0.04 0.42 -0.75 4.34 4.08 1djeA1 ALA 296 HB3 0.03 0.02 0.15 -0.04 1.41 1.58 1djeA1 ALA 297 H 0.04 0.65 -0.10 -0.55 8.40 8.44 1djeA1 ALA 297 HA 0.04 -0.01 0.53 -0.75 4.34 4.14 1djeA1 ALA 297 HB3 0.04 0.02 0.13 -0.04 1.41 1.55 1djeA1 LEU 298 H 0.05 0.63 -0.12 -0.55 8.37 8.38 1djeA1 LEU 298 HA 0.06 -0.04 0.48 -0.75 4.35 4.09 1djeA1 LEU 298 HB2 0.05 0.16 0.07 -0.04 1.64 1.89 1djeA1 LEU 298 HB3 0.05 -0.09 -0.05 -0.04 1.64 1.51 1djeA1 LEU 298 HG 0.06 0.16 0.01 -0.04 1.64 1.83 1djeA1 LEU 298 HD13 0.09 0.00 -0.15 -0.04 0.93 0.84 1djeA1 LEU 298 HD23 0.07 -0.05 -0.24 -0.04 0.89 0.63 1djeA1 ILE 299 H 0.05 0.57 -0.21 -0.55 8.25 8.11 1djeA1 ILE 299 HA 0.10 0.02 0.47 -0.75 4.18 4.02 1djeA1 ILE 299 HB 0.04 0.11 0.15 -0.04 1.89 2.16 1djeA1 ILE 299 HG12 0.02 0.03 -0.16 -0.04 1.49 1.33 1djeA1 ILE 299 HG13 0.03 0.00 -0.09 -0.04 1.21 1.11 1djeA1 ILE 299 HG23 0.06 0.00 -0.20 -0.04 0.93 0.75 1djeA1 ILE 299 HD13 0.00 -0.03 -0.40 -0.04 0.88 0.41 1djeA1 THR 300 H 0.05 0.61 -0.08 -0.55 8.28 8.31 1djeA1 THR 300 HA 0.03 0.00 0.46 -0.75 4.39 4.13 1djeA1 THR 300 HB 0.04 0.15 0.21 -0.04 4.32 4.67 1djeA1 THR 300 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.10 1djeA1 ARG 301 H 0.06 0.45 -0.31 -0.55 8.46 8.10 1djeA1 ARG 301 HA 0.03 0.02 0.36 -0.75 4.34 3.99 1djeA1 ARG 301 HB2 0.05 0.05 0.12 -0.04 1.90 2.07 1djeA1 ARG 301 HB3 0.08 0.05 0.14 -0.04 1.80 2.03 1djeA1 ARG 301 HG2 0.06 0.01 -0.15 -0.04 1.67 1.54 1djeA1 ARG 301 HG3 0.04 -0.02 0.02 -0.04 1.67 1.67 1djeA1 ARG 301 HD2 0.05 -0.02 0.02 -0.04 3.22 3.22 1djeA1 ARG 301 HD3 0.06 -0.03 0.04 -0.04 3.22 3.25 1djeA1 PHE 302 H 0.17 0.54 -0.20 -0.55 8.34 8.30 1djeA1 PHE 302 HA -0.03 0.00 0.44 -0.75 4.62 4.27 1djeA1 PHE 302 HB2 -0.06 -0.03 0.10 -0.04 3.15 3.12 1djeA1 PHE 302 HB3 -0.04 0.11 0.17 -0.04 3.06 3.26 1djeA1 PHE 302 HD2 -0.09 0.00 -0.07 -0.04 7.28 7.09 1djeA1 PHE 302 HE2 -0.13 0.02 -0.13 -0.04 7.38 7.10 1djeA1 PHE 302 HZ -0.15 0.01 -0.11 -0.04 7.32 7.02 1djeA1 ARG 303 H 0.06 0.76 -0.03 -0.55 8.46 8.71 1djeA1 ARG 303 HA -0.29 0.02 0.25 -0.75 4.34 3.57 1djeA1 ARG 303 HB2 0.01 0.05 0.14 -0.04 1.90 2.06 1djeA1 ARG 303 HB3 -0.03 -0.05 0.02 -0.04 1.80 1.69 1djeA1 ARG 303 HG2 0.02 -0.04 0.05 -0.04 1.67 1.66 1djeA1 ARG 303 HG3 0.15 0.01 0.04 -0.04 1.67 1.83 1djeA1 ARG 303 HD2 0.07 0.07 0.04 -0.04 3.22 3.36 1djeA1 ARG 303 HD3 0.04 -0.05 -0.01 -0.04 3.22 3.16 1djeA1 ALA 304 H -0.04 0.58 -0.22 -0.55 8.40 8.17 1djeA1 ALA 304 HA -0.05 0.01 0.51 -0.75 4.34 4.05 1djeA1 ALA 304 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 1djeA1 GLY 305 H -0.14 0.45 -0.36 -0.55 8.43 7.83 1djeA1 GLY 305 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 1djeA1 GLY 305 HA3 -0.06 0.03 0.29 -0.51 4.01 3.76 1djeA1 VAL 306 H -0.31 0.39 -0.23 -0.55 8.24 7.54 1djeA1 VAL 306 HA -0.15 0.05 0.54 -0.75 4.13 3.81 1djeA1 VAL 306 HB -0.33 0.12 0.06 -0.04 2.12 1.93 1djeA1 VAL 306 HG13 -0.06 -0.02 -0.16 -0.04 0.97 0.70 1djeA1 VAL 306 HG23 -0.67 0.01 -0.06 -0.04 0.95 0.18 1djeA1 GLN 307 H -0.10 0.33 -0.48 -0.55 8.47 7.67 1djeA1 GLN 307 HA -0.05 0.03 0.40 -0.75 4.36 3.97 1djeA1 GLN 307 HB2 -0.04 0.13 0.13 -0.04 2.15 2.34 1djeA1 GLN 307 HB3 -0.03 -0.09 0.08 -0.04 2.02 1.94 1djeA1 GLN 307 HG2 -0.04 -0.08 0.08 -0.04 2.40 2.32 1djeA1 GLN 307 HG3 -0.06 0.23 0.20 -0.04 2.39 2.72 1djeA1 GLN 307 HE21 -0.02 -0.07 0.01 -0.04 6.97 6.85 1djeA1 GLN 307 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.59 1djeA1 ASP 308 H -0.05 0.24 -0.43 -0.55 8.40 7.61 1djeA1 ASP 308 HA -0.03 0.07 0.58 -0.75 4.63 4.49 1djeA1 ASP 308 HB2 0.03 0.12 -0.00 -0.04 2.71 2.82 1djeA1 ASP 308 HB3 0.05 -0.05 0.13 -0.04 2.70 2.78 1djeA1 LEU 309 H -0.09 0.58 -0.33 -0.55 8.37 7.99 1djeA1 LEU 309 HA -0.22 0.17 0.71 -0.75 4.35 4.25 1djeA1 LEU 309 HB2 -0.02 0.07 0.13 -0.04 1.64 1.78 1djeA1 LEU 309 HB3 0.05 -0.05 -0.10 -0.04 1.64 1.49 1djeA1 LEU 309 HG -0.18 0.07 -0.12 -0.04 1.64 1.37 1djeA1 LEU 309 HD13 -0.72 0.05 -0.25 -0.04 0.93 -0.02 1djeA1 LEU 309 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 1djeA1 PRO 310 HA -0.26 0.11 0.53 -0.51 4.44 4.31 1djeA1 PRO 310 HB2 -0.44 -0.03 0.28 -0.04 2.28 2.05 1djeA1 PRO 310 HB3 -0.26 -0.02 0.16 -0.04 2.02 1.85 1djeA1 PRO 310 HG2 -0.97 0.03 0.06 -0.04 2.03 1.11 1djeA1 PRO 310 HG3 -0.33 0.03 0.12 -0.04 2.03 1.82 1djeA1 PRO 310 HD2 -0.45 0.12 0.14 -0.04 3.68 3.45 1djeA1 PRO 310 HD3 -0.27 0.17 0.24 -0.04 3.65 3.75 1djeA1 PHE 311 H -0.13 0.58 -0.47 -0.55 8.34 7.76 1djeA1 PHE 311 HA -0.04 0.19 0.71 -0.75 4.62 4.73 1djeA1 PHE 311 HB2 -0.06 -0.04 -0.14 -0.04 3.15 2.87 1djeA1 PHE 311 HB3 -0.03 0.02 0.00 -0.04 3.06 3.01 1djeA1 PHE 311 HD2 -0.06 0.01 -0.08 -0.04 7.28 7.11 1djeA1 PHE 311 HE2 -0.06 -0.01 -0.08 -0.04 7.38 7.19 1djeA1 PHE 311 HZ -0.04 0.06 -0.02 -0.04 7.32 7.28 1djeA1 THR 312 H 0.14 0.58 0.32 -0.55 8.28 8.78 1djeA1 THR 312 HA 0.03 0.21 0.95 -0.75 4.39 4.83 1djeA1 THR 312 HB 0.03 0.00 -0.07 -0.04 4.32 4.25 1djeA1 THR 312 HG23 0.02 0.01 -0.15 -0.04 1.22 1.07 1djeA1 LEU 313 H 0.01 0.13 0.15 -0.55 8.37 8.12 1djeA1 LEU 313 HA 0.04 0.31 0.73 -0.75 4.35 4.67 1djeA1 LEU 313 HB2 0.00 -0.04 0.07 -0.04 1.64 1.63 1djeA1 LEU 313 HB3 0.03 0.03 0.22 -0.04 1.64 1.87 1djeA1 LEU 313 HG -0.03 -0.03 -0.06 -0.04 1.64 1.47 1djeA1 LEU 313 HD13 -0.05 0.02 0.04 -0.04 0.93 0.89 1djeA1 LEU 313 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.81 1djeA1 ALA 314 H 0.04 0.23 0.24 -0.55 8.40 8.36 1djeA1 ALA 314 HA 0.01 0.18 0.98 -0.75 4.34 4.76 1djeA1 ALA 314 HB3 0.02 -0.00 0.08 -0.04 1.41 1.46 1djeA1 ASP 315 H 0.02 0.10 0.08 -0.55 8.40 8.05 1djeA1 ASP 315 HA 0.02 0.16 0.65 -0.75 4.63 4.71 1djeA1 ASP 315 HB2 0.02 0.04 0.13 -0.04 2.71 2.86 1djeA1 ASP 315 HB3 0.03 -0.07 0.20 -0.04 2.70 2.82 1djeA1 SER 316 H 0.03 0.64 -0.23 -0.55 8.46 8.36 1djeA1 SER 316 HA 0.04 0.13 0.98 -0.75 4.49 4.88 1djeA1 SER 316 HB2 0.02 0.23 -0.04 -0.04 3.95 4.13 1djeA1 SER 316 HB3 0.03 0.01 0.13 -0.04 3.93 4.05 1djeA1 CYS 317 H 0.03 0.13 0.14 -0.55 8.50 8.25 1djeA1 CYS 317 HA 0.03 0.30 0.97 -0.75 4.58 5.12 1djeA1 CYS 317 HB2 0.03 -0.06 0.08 -0.04 2.97 2.98 1djeA1 CYS 317 HB3 0.03 -0.02 0.14 -0.04 2.97 3.08 1djeA1 SER 318 H 0.00 0.14 -0.04 -0.55 8.46 8.01 1djeA1 SER 318 HA -0.03 0.25 0.85 -0.75 4.49 4.80 1djeA1 SER 318 HB2 -0.10 -0.08 0.16 -0.04 3.95 3.89 1djeA1 SER 318 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 1djeA1 ALA 319 H -0.22 0.11 0.13 -0.55 8.40 7.86 1djeA1 ALA 319 HA -0.07 0.10 0.25 -0.75 4.34 3.86 1djeA1 ALA 319 HB3 -0.39 0.05 0.12 -0.04 1.41 1.15 1djeA1 ILE 320 H -0.14 -0.09 -0.44 -0.55 8.25 7.02 1djeA1 ILE 320 HA -0.03 0.24 0.70 -0.75 4.18 4.34 1djeA1 ILE 320 HB -0.08 -0.14 -0.02 -0.04 1.89 1.62 1djeA1 ILE 320 HG12 -0.04 0.11 -0.09 -0.04 1.49 1.43 1djeA1 ILE 320 HG13 -0.16 -0.13 -0.12 -0.04 1.21 0.76 1djeA1 ILE 320 HG23 -0.04 0.02 -0.37 -0.04 0.93 0.50 1djeA1 ILE 320 HD13 -0.35 -0.02 -0.08 -0.04 0.88 0.39 1djeA1 GLN 321 H -0.05 0.75 0.11 -0.55 8.47 8.74 1djeA1 GLN 321 HA 0.02 0.16 0.86 -0.75 4.36 4.65 1djeA1 GLN 321 HB2 -0.20 -0.04 -0.01 -0.04 2.15 1.85 1djeA1 GLN 321 HB3 0.09 0.00 -0.04 -0.04 2.02 2.04 1djeA1 GLN 321 HG2 -0.03 0.03 -0.61 -0.04 2.40 1.75 1djeA1 GLN 321 HG3 0.01 -0.09 -0.15 -0.04 2.39 2.12 1djeA1 GLN 321 HE21 0.05 0.19 -0.15 -0.04 6.97 7.02 1djeA1 GLN 321 HE22 0.02 0.45 -0.21 -0.04 7.69 7.91 1djeA1 PRO 322 HA -0.01 0.16 0.74 -0.51 4.44 4.82 1djeA1 PRO 322 HB2 0.01 -0.05 -0.00 -0.04 2.28 2.20 1djeA1 PRO 322 HB3 -0.00 0.03 0.01 -0.04 2.02 2.02 1djeA1 PRO 322 HG2 0.00 -0.08 0.09 -0.04 2.03 2.00 1djeA1 PRO 322 HG3 -0.01 0.16 0.03 -0.04 2.03 2.18 1djeA1 PRO 322 HD2 0.02 -0.05 0.22 -0.04 3.68 3.83 1djeA1 PRO 322 HD3 0.00 0.30 -0.24 -0.04 3.65 3.67 1djeA1 LEU 323 H -0.03 0.59 0.35 -0.55 8.37 8.73 1djeA1 LEU 323 HA 0.03 0.24 0.88 -0.75 4.35 4.73 1djeA1 LEU 323 HB2 0.03 0.04 -0.00 -0.04 1.64 1.67 1djeA1 LEU 323 HB3 -0.14 -0.14 0.24 -0.04 1.64 1.55 1djeA1 LEU 323 HG -0.25 0.04 -0.19 -0.04 1.64 1.20 1djeA1 LEU 323 HD13 0.04 0.01 -0.10 -0.04 0.93 0.85 1djeA1 LEU 323 HD23 -0.69 -0.01 -0.08 -0.04 0.89 0.06 1djeA1 ILE 324 H 0.04 1.14 0.29 -0.55 8.25 9.16 1djeA1 ILE 324 HA 0.01 0.08 0.81 -0.75 4.18 4.33 1djeA1 ILE 324 HB 0.03 0.07 0.11 -0.04 1.89 2.07 1djeA1 ILE 324 HG12 0.01 0.00 -0.05 -0.04 1.49 1.41 1djeA1 ILE 324 HG13 0.00 -0.03 -0.18 -0.04 1.21 0.96 1djeA1 ILE 324 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.75 1djeA1 ILE 324 HD13 0.01 0.01 -0.21 -0.04 0.88 0.64 1djeA1 VAL 325 H 0.03 0.40 0.34 -0.55 8.24 8.46 1djeA1 VAL 325 HA 0.28 0.21 0.67 -0.75 4.13 4.54 1djeA1 VAL 325 HB 0.03 -0.03 -0.17 -0.04 2.12 1.92 1djeA1 VAL 325 HG13 0.14 -0.02 -0.22 -0.04 0.97 0.83 1djeA1 VAL 325 HG23 -0.08 0.05 -0.05 -0.04 0.95 0.83 1djeA1 GLY 326 H 0.03 0.45 -0.01 -0.55 8.43 8.36 1djeA1 GLY 326 HA2 0.02 0.23 0.22 -0.51 4.01 3.96 1djeA1 GLY 326 HA3 0.02 0.16 0.73 -0.51 4.01 4.41 1djeA1 ASP 327 H 0.02 0.29 0.02 -0.55 8.40 8.18 1djeA1 ASP 327 HA 0.01 0.17 0.69 -0.75 4.63 4.74 1djeA1 ASP 327 HB2 0.01 0.12 0.12 -0.04 2.71 2.92 1djeA1 ASP 327 HB3 0.01 0.06 0.15 -0.04 2.70 2.88 1djeA1 ASN 328 H 0.00 0.27 0.26 -0.55 8.53 8.52 1djeA1 ASN 328 HA -0.00 0.06 0.44 -0.75 4.76 4.51 1djeA1 ASN 328 HB2 -0.00 0.04 0.07 -0.04 2.88 2.95 1djeA1 ASN 328 HB3 -0.00 0.07 0.14 -0.04 2.79 2.96 1djeA1 ASN 328 HD21 0.00 0.10 0.16 -0.04 7.03 7.24 1djeA1 ASN 328 HD22 0.00 0.01 0.10 -0.04 7.74 7.81 1djeA1 SER 329 H 0.00 0.10 -0.06 -0.55 8.46 7.95 1djeA1 SER 329 HA -0.00 0.16 0.53 -0.75 4.49 4.42 1djeA1 SER 329 HB2 0.00 0.01 0.10 -0.04 3.95 4.02 1djeA1 SER 329 HB3 0.00 0.02 0.02 -0.04 3.93 3.93 1djeA1 ARG 330 H 0.01 0.03 -0.30 -0.55 8.46 7.66 1djeA1 ARG 330 HA 0.02 0.07 0.32 -0.75 4.34 3.99 1djeA1 ARG 330 HB2 0.02 -0.01 0.07 -0.04 1.90 1.94 1djeA1 ARG 330 HB3 0.03 0.01 0.04 -0.04 1.80 1.85 1djeA1 ARG 330 HG2 0.10 0.03 -0.23 -0.04 1.67 1.54 1djeA1 ARG 330 HG3 0.07 -0.05 0.03 -0.04 1.67 1.68 1djeA1 ARG 330 HD2 0.06 0.06 0.02 -0.04 3.22 3.32 1djeA1 ARG 330 HD3 0.03 -0.07 0.03 -0.04 3.22 3.17 1djeA1 ALA 331 H 0.01 0.51 -0.24 -0.55 8.40 8.13 1djeA1 ALA 331 HA -0.01 0.06 0.30 -0.75 4.34 3.94 1djeA1 ALA 331 HB3 -0.01 0.00 -0.12 -0.04 1.41 1.24 1djeA1 LEU 332 H -0.01 0.51 -0.18 -0.55 8.37 8.13 1djeA1 LEU 332 HA -0.05 0.00 0.39 -0.75 4.35 3.94 1djeA1 LEU 332 HB2 -0.02 0.12 0.18 -0.04 1.64 1.89 1djeA1 LEU 332 HB3 -0.03 -0.02 -0.04 -0.04 1.64 1.51 1djeA1 LEU 332 HG -0.02 -0.06 0.02 -0.04 1.64 1.54 1djeA1 LEU 332 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 1djeA1 LEU 332 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.82 1djeA1 GLN 333 H -0.01 0.56 -0.17 -0.55 8.47 8.30 1djeA1 GLN 333 HA -0.02 0.00 0.46 -0.75 4.36 4.05 1djeA1 GLN 333 HB2 0.00 0.14 0.19 -0.04 2.15 2.44 1djeA1 GLN 333 HB3 0.01 0.04 -0.02 -0.04 2.02 2.00 1djeA1 GLN 333 HG2 -0.00 -0.04 0.04 -0.04 2.40 2.36 1djeA1 GLN 333 HG3 0.00 -0.03 -0.01 -0.04 2.39 2.31 1djeA1 GLN 333 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1djeA1 GLN 333 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 1djeA1 LEU 334 H -0.00 0.63 -0.03 -0.55 8.37 8.43 1djeA1 LEU 334 HA 0.00 0.04 0.40 -0.75 4.35 4.04 1djeA1 LEU 334 HB2 0.01 0.17 0.13 -0.04 1.64 1.91 1djeA1 LEU 334 HB3 -0.06 0.02 0.06 -0.04 1.64 1.62 1djeA1 LEU 334 HG -0.09 -0.05 -0.13 -0.04 1.64 1.32 1djeA1 LEU 334 HD13 0.08 0.01 0.02 -0.04 0.93 1.01 1djeA1 LEU 334 HD23 -0.25 -0.00 -0.07 -0.04 0.89 0.53 1djeA1 ALA 335 H -0.07 0.61 -0.16 -0.55 8.40 8.23 1djeA1 ALA 335 HA -0.11 -0.00 0.35 -0.75 4.34 3.82 1djeA1 ALA 335 HB3 -0.14 0.02 -0.01 -0.04 1.41 1.24 1djeA1 GLU 336 H -0.07 0.48 -0.36 -0.55 8.60 8.10 1djeA1 GLU 336 HA -0.14 0.02 0.50 -0.75 4.29 3.92 1djeA1 GLU 336 HB2 -0.07 -0.04 0.11 -0.04 2.09 2.05 1djeA1 GLU 336 HB3 -0.04 0.14 0.24 -0.04 1.99 2.29 1djeA1 GLU 336 HG2 -0.02 -0.04 -0.02 -0.04 2.34 2.21 1djeA1 GLU 336 HG3 -0.02 0.00 -0.40 -0.04 2.34 1.88 1djeA1 LYS 337 H -0.03 0.76 0.08 -0.55 8.42 8.67 1djeA1 LYS 337 HA 0.01 -0.02 0.50 -0.75 4.32 4.05 1djeA1 LYS 337 HB2 0.01 0.05 0.09 -0.04 1.87 1.98 1djeA1 LYS 337 HB3 0.01 0.10 -0.00 -0.04 1.79 1.85 1djeA1 LYS 337 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 1djeA1 LYS 337 HG3 0.03 0.09 -0.02 -0.04 1.46 1.52 1djeA1 LYS 337 HD2 0.03 -0.14 0.02 -0.04 1.69 1.57 1djeA1 LYS 337 HD3 0.03 -0.01 0.04 -0.04 1.68 1.71 1djeA1 LYS 337 HE2 0.02 0.03 0.10 -0.04 2.99 3.10 1djeA1 LYS 337 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 1djeA1 LEU 338 H -0.03 0.74 -0.12 -0.55 8.37 8.41 1djeA1 LEU 338 HA 0.04 0.01 0.37 -0.75 4.35 4.01 1djeA1 LEU 338 HB2 -0.06 0.07 0.13 -0.04 1.64 1.75 1djeA1 LEU 338 HB3 0.01 0.09 -0.04 -0.04 1.64 1.66 1djeA1 LEU 338 HG 0.01 -0.05 -0.05 -0.04 1.64 1.50 1djeA1 LEU 338 HD13 -0.01 0.05 -0.15 -0.04 0.93 0.79 1djeA1 LEU 338 HD23 -0.08 -0.02 -0.15 -0.04 0.89 0.59 1djeA1 ARG 339 H -0.07 0.42 -0.36 -0.55 8.46 7.90 1djeA1 ARG 339 HA 0.10 0.06 0.26 -0.75 4.34 4.01 1djeA1 ARG 339 HB2 -0.42 0.03 0.18 -0.04 1.90 1.65 1djeA1 ARG 339 HB3 -0.14 0.14 0.22 -0.04 1.80 1.98 1djeA1 ARG 339 HG2 0.17 -0.06 -0.03 -0.04 1.67 1.70 1djeA1 ARG 339 HG3 -0.68 -0.06 -0.01 -0.04 1.67 0.89 1djeA1 ARG 339 HD2 -0.06 0.02 -0.03 -0.04 3.22 3.11 1djeA1 ARG 339 HD3 0.14 0.03 -0.39 -0.04 3.22 2.97 1djeA1 GLN 340 H 0.03 0.51 -0.07 -0.55 8.47 8.39 1djeA1 GLN 340 HA 0.10 -0.01 0.42 -0.75 4.36 4.12 1djeA1 GLN 340 HB2 0.04 0.15 0.17 -0.04 2.15 2.46 1djeA1 GLN 340 HB3 0.04 -0.07 0.03 -0.04 2.02 1.98 1djeA1 GLN 340 HG2 0.02 0.13 0.07 -0.04 2.40 2.57 1djeA1 GLN 340 HG3 0.03 -0.07 0.04 -0.04 2.39 2.35 1djeA1 GLN 340 HE21 0.04 -0.03 0.02 -0.04 6.97 6.96 1djeA1 GLN 340 HE22 0.03 -0.03 0.02 -0.04 7.69 7.67 1djeA1 GLN 341 H 0.09 0.35 -0.64 -0.55 8.47 7.72 1djeA1 GLN 341 HA 0.06 0.09 0.68 -0.75 4.36 4.44 1djeA1 GLN 341 HB2 0.08 0.06 0.10 -0.04 2.15 2.35 1djeA1 GLN 341 HB3 0.07 -0.08 0.16 -0.04 2.02 2.13 1djeA1 GLN 341 HG2 0.05 0.04 -0.05 -0.04 2.40 2.41 1djeA1 GLN 341 HG3 0.05 0.00 -0.02 -0.04 2.39 2.38 1djeA1 GLN 341 HE21 0.04 -0.04 -0.04 -0.04 6.97 6.89 1djeA1 GLN 341 HE22 0.04 0.12 -0.16 -0.04 7.69 7.66 1djeA1 GLY 342 H 0.19 0.52 -0.34 -0.55 8.43 8.25 1djeA1 GLY 342 HA2 0.10 0.06 0.34 -0.51 4.01 3.99 1djeA1 GLY 342 HA3 0.12 0.03 0.48 -0.51 4.01 4.13 1djeA1 CYS 343 H 0.26 0.66 -0.05 -0.55 8.50 8.82 1djeA1 CYS 343 HA 0.33 0.11 1.01 -0.75 4.58 5.28 1djeA1 CYS 343 HB2 0.17 -0.00 0.01 -0.04 2.97 3.10 1djeA1 CYS 343 HB3 0.35 -0.04 -0.12 -0.04 2.97 3.12 1djeA1 TRP 344 H 0.37 0.89 0.21 -0.55 7.97 8.90 1djeA1 TRP 344 HA -0.05 0.14 0.66 -0.75 4.62 4.62 1djeA1 TRP 344 HB2 -0.16 0.02 -0.06 -0.04 3.23 3.00 1djeA1 TRP 344 HB3 -0.03 -0.14 0.14 -0.04 3.23 3.16 1djeA1 TRP 344 HD1 -0.00 -0.12 -0.29 -0.04 7.22 6.77 1djeA1 TRP 344 HE1 -0.13 -0.03 -0.11 -0.04 10.20 9.89 1djeA1 TRP 344 HE3 -1.46 0.03 -0.12 -0.04 7.59 6.00 1djeA1 TRP 344 HZ2 -1.65 -0.03 -0.05 -0.04 7.44 5.67 1djeA1 TRP 344 HZ3 -0.62 0.02 -0.08 -0.04 7.13 6.42 1djeA1 TRP 344 HH2 -0.42 -0.02 -0.06 -0.04 7.19 6.65 1djeA1 VAL 345 H -0.37 0.31 0.18 -0.55 8.24 7.82 1djeA1 VAL 345 HA 0.08 0.20 0.82 -0.75 4.13 4.48 1djeA1 VAL 345 HB -0.05 -0.02 -0.01 -0.04 2.12 2.00 1djeA1 VAL 345 HG13 0.04 0.02 -0.33 -0.04 0.97 0.66 1djeA1 VAL 345 HG23 -0.14 0.02 -0.21 -0.04 0.95 0.58 1djeA1 THR 346 H -0.01 0.28 0.08 -0.55 8.28 8.08 1djeA1 THR 346 HA -0.07 0.14 0.81 -0.75 4.39 4.52 1djeA1 THR 346 HB 0.05 0.08 0.15 -0.04 4.32 4.56 1djeA1 THR 346 HG23 0.07 0.01 -0.09 -0.04 1.22 1.16 1djeA1 GLY 347 H -0.06 0.16 0.15 -0.55 8.43 8.13 1djeA1 GLY 347 HA2 -0.04 0.26 0.95 -0.51 4.01 4.66 1djeA1 GLY 347 HA3 -0.05 -0.01 0.27 -0.51 4.01 3.71 1djeA1 ILE 348 H -0.02 0.93 0.36 -0.55 8.25 8.98 1djeA1 ILE 348 HA 0.00 0.12 0.79 -0.75 4.18 4.34 1djeA1 ILE 348 HB -0.01 0.00 0.07 -0.04 1.89 1.91 1djeA1 ILE 348 HG12 0.00 -0.02 -0.19 -0.04 1.49 1.25 1djeA1 ILE 348 HG13 0.01 -0.00 -0.08 -0.04 1.21 1.09 1djeA1 ILE 348 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.72 1djeA1 ILE 348 HD13 0.02 0.05 -0.14 -0.04 0.88 0.77 1djeA1 ARG 349 H -0.00 0.24 0.09 -0.55 8.46 8.23 1djeA1 ARG 349 HA -0.00 0.14 0.89 -0.75 4.34 4.60 1djeA1 ARG 349 HB2 -0.00 0.24 0.04 -0.04 1.90 2.13 1djeA1 ARG 349 HB3 -0.01 -0.10 0.05 -0.04 1.80 1.70 1djeA1 ARG 349 HG2 -0.01 0.00 -0.13 -0.04 1.67 1.49 1djeA1 ARG 349 HG3 -0.01 -0.19 -0.31 -0.04 1.67 1.12 1djeA1 ARG 349 HD2 -0.00 0.03 -0.05 -0.04 3.22 3.16 1djeA1 ARG 349 HD3 0.00 0.08 -0.06 -0.04 3.22 3.20 1djeA1 PRO 350 HA -0.00 0.12 0.49 -0.51 4.44 4.54 1djeA1 PRO 350 HB2 -0.00 0.02 0.05 -0.04 2.28 2.30 1djeA1 PRO 350 HB3 -0.00 0.00 0.15 -0.04 2.02 2.13 1djeA1 PRO 350 HG2 -0.00 0.12 0.15 -0.04 2.03 2.25 1djeA1 PRO 350 HG3 -0.00 0.03 -0.34 -0.04 2.03 1.68 1djeA1 PRO 350 HD2 -0.00 0.01 0.23 -0.04 3.68 3.88 1djeA1 PRO 350 HD3 -0.00 0.06 0.10 -0.04 3.65 3.76 1djeA1 PRO 351 HA -0.00 0.07 0.39 -0.51 4.44 4.39 1djeA1 PRO 351 HB2 0.00 0.02 -0.03 -0.04 2.28 2.23 1djeA1 PRO 351 HB3 0.00 -0.01 0.13 -0.04 2.02 2.10 1djeA1 PRO 351 HG2 0.00 0.02 0.14 -0.04 2.03 2.15 1djeA1 PRO 351 HG3 0.00 0.10 0.15 -0.04 2.03 2.24 1djeA1 PRO 351 HD2 0.00 -0.00 0.23 -0.04 3.68 3.87 1djeA1 PRO 351 HD3 0.00 0.23 0.57 -0.04 3.65 4.40 1djeA1 THR 352 H 0.00 0.35 0.07 -0.55 8.28 8.16 1djeA1 THR 352 HA -0.00 0.00 0.29 -0.75 4.39 3.93 1djeA1 THR 352 HB 0.00 -0.00 -0.06 -0.04 4.32 4.22 1djeA1 THR 352 HG23 0.00 -0.03 0.01 -0.04 1.22 1.17 1djeA1 VAL 353 H -0.01 0.17 -0.55 -0.55 8.24 7.30 1djeA1 VAL 353 HA -0.02 0.15 0.61 -0.75 4.13 4.12 1djeA1 VAL 353 HB -0.02 0.06 -0.07 -0.04 2.12 2.05 1djeA1 VAL 353 HG13 -0.02 -0.02 -0.27 -0.04 0.97 0.62 1djeA1 VAL 353 HG23 -0.01 0.01 -0.50 -0.04 0.95 0.42 1djeA1 PRO 354 HA -0.01 0.08 0.35 -0.51 4.44 4.35 1djeA1 PRO 354 HB2 -0.01 -0.00 -0.06 -0.04 2.28 2.17 1djeA1 PRO 354 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 1djeA1 PRO 354 HG2 -0.01 0.01 0.02 -0.04 2.03 2.00 1djeA1 PRO 354 HG3 -0.02 0.04 0.03 -0.04 2.03 2.05 1djeA1 PRO 354 HD2 -0.02 0.12 0.10 -0.04 3.68 3.84 1djeA1 PRO 354 HD3 -0.02 0.16 0.12 -0.04 3.65 3.87 1djeA1 ALA 355 H -0.00 0.16 0.17 -0.55 8.40 8.18 1djeA1 ALA 355 HA -0.00 0.06 0.44 -0.75 4.34 4.08 1djeA1 ALA 355 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 1djeA1 GLY 356 H -0.00 0.14 -0.00 -0.55 8.43 8.02 1djeA1 GLY 356 HA2 0.00 0.15 0.82 -0.51 4.01 4.46 1djeA1 GLY 356 HA3 0.00 -0.04 0.34 -0.51 4.01 3.80 1djeA1 ILE 357 H -0.00 0.24 -0.13 -0.55 8.25 7.81 1djeA1 ILE 357 HA 0.00 0.16 1.00 -0.75 4.18 4.59 1djeA1 ILE 357 HB -0.00 -0.08 -0.21 -0.04 1.89 1.56 1djeA1 ILE 357 HG12 -0.01 -0.01 0.07 -0.04 1.49 1.50 1djeA1 ILE 357 HG13 -0.00 0.05 0.05 -0.04 1.21 1.26 1djeA1 ILE 357 HG23 -0.01 0.06 -0.16 -0.04 0.93 0.78 1djeA1 ILE 357 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.77 1djeA1 ALA 358 H 0.00 0.47 0.05 -0.55 8.40 8.37 1djeA1 ALA 358 HA -0.00 0.21 0.48 -0.75 4.34 4.27 1djeA1 ALA 358 HB3 -0.00 -0.04 -0.24 -0.04 1.41 1.09 1djeA1 ARG 359 H -0.01 0.47 0.32 -0.55 8.46 8.69 1djeA1 ARG 359 HA -0.03 0.07 0.85 -0.75 4.34 4.48 1djeA1 ARG 359 HB2 -0.02 0.07 -0.08 -0.04 1.90 1.83 1djeA1 ARG 359 HB3 -0.01 0.11 -0.26 -0.04 1.80 1.60 1djeA1 ARG 359 HG2 -0.01 0.19 0.05 -0.04 1.67 1.86 1djeA1 ARG 359 HG3 -0.02 -0.15 -0.22 -0.04 1.67 1.24 1djeA1 ARG 359 HD2 -0.01 -0.08 -0.14 -0.04 3.22 2.94 1djeA1 ARG 359 HD3 -0.01 -0.00 -0.16 -0.04 3.22 3.01 1djeA1 LEU 360 H -0.08 0.52 0.33 -0.55 8.37 8.60 1djeA1 LEU 360 HA -0.06 0.21 1.11 -0.75 4.35 4.86 1djeA1 LEU 360 HB2 -0.11 -0.02 0.09 -0.04 1.64 1.56 1djeA1 LEU 360 HB3 -0.09 0.02 -0.01 -0.04 1.64 1.52 1djeA1 LEU 360 HG -0.16 -0.01 0.02 -0.04 1.64 1.45 1djeA1 LEU 360 HD13 -0.19 0.01 -0.09 -0.04 0.93 0.62 1djeA1 LEU 360 HD23 -0.10 -0.02 -0.17 -0.04 0.89 0.56 1djeA1 ARG 361 H -0.02 0.47 0.13 -0.55 8.46 8.49 1djeA1 ARG 361 HA -0.02 0.12 0.90 -0.75 4.34 4.59 1djeA1 ARG 361 HB2 0.00 -0.06 0.01 -0.04 1.90 1.81 1djeA1 ARG 361 HB3 0.02 -0.03 0.16 -0.04 1.80 1.91 1djeA1 ARG 361 HG2 0.01 0.02 -0.19 -0.04 1.67 1.47 1djeA1 ARG 361 HG3 -0.00 0.10 -0.01 -0.04 1.67 1.72 1djeA1 ARG 361 HD2 0.01 -0.07 0.02 -0.04 3.22 3.14 1djeA1 ARG 361 HD3 0.03 -0.07 -0.02 -0.04 3.22 3.12 1djeA1 LEU 362 H -0.06 0.44 0.01 -0.55 8.37 8.21 1djeA1 LEU 362 HA -0.02 0.21 0.64 -0.75 4.35 4.44 1djeA1 LEU 362 HB2 -0.26 0.13 0.12 -0.04 1.64 1.59 1djeA1 LEU 362 HB3 -0.31 -0.03 -0.00 -0.04 1.64 1.25 1djeA1 LEU 362 HG -0.14 -0.04 -0.07 -0.04 1.64 1.35 1djeA1 LEU 362 HD13 -0.38 0.01 -0.06 -0.04 0.93 0.46 1djeA1 LEU 362 HD23 -0.21 -0.01 -0.07 -0.04 0.89 0.56 1djeA1 THR 363 H 0.10 0.53 0.20 -0.55 8.28 8.55 1djeA1 THR 363 HA 0.04 0.35 0.95 -0.75 4.39 4.98 1djeA1 THR 363 HB 0.28 -0.01 -0.12 -0.04 4.32 4.44 1djeA1 THR 363 HG23 0.17 -0.03 -0.25 -0.04 1.22 1.07 1djeA1 LEU 364 H 0.01 0.53 0.21 -0.55 8.37 8.58 1djeA1 LEU 364 HA 0.00 0.14 0.79 -0.75 4.35 4.53 1djeA1 LEU 364 HB2 -0.00 0.00 -0.01 -0.04 1.64 1.59 1djeA1 LEU 364 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.57 1djeA1 LEU 364 HG -0.21 0.07 -0.12 -0.04 1.64 1.34 1djeA1 LEU 364 HD13 -0.09 -0.01 -0.18 -0.04 0.93 0.61 1djeA1 LEU 364 HD23 -0.32 0.00 -0.15 -0.04 0.89 0.39 1djeA1 THR 365 H 0.41 0.21 0.18 -0.55 8.28 8.53 1djeA1 THR 365 HA 0.20 0.35 0.90 -0.75 4.39 5.09 1djeA1 THR 365 HB 0.12 0.05 -0.00 -0.04 4.32 4.44 1djeA1 THR 365 HG23 0.19 0.02 -0.45 -0.04 1.22 0.94 1djeA1 ALA 366 H 0.11 0.51 0.12 -0.55 8.40 8.59 1djeA1 ALA 366 HA 0.08 0.12 0.40 -0.75 4.34 4.18 1djeA1 ALA 366 HB3 0.06 0.03 0.11 -0.04 1.41 1.57 1djeA1 ALA 367 H 0.01 -0.05 -0.49 -0.55 8.40 7.32 1djeA1 ALA 367 HA -0.03 0.18 0.62 -0.75 4.34 4.36 1djeA1 ALA 367 HB3 -0.12 -0.03 0.08 -0.04 1.41 1.30 1djeA1 HIS 368 H 0.07 0.43 -0.29 -0.55 8.41 8.07 1djeA1 HIS 368 HA -0.16 0.05 0.52 -0.75 4.63 4.28 1djeA1 HIS 368 HB2 0.00 0.19 0.15 -0.04 3.26 3.57 1djeA1 HIS 368 HB3 -0.00 -0.02 0.08 -0.04 3.20 3.21 1djeA1 HIS 368 HD2 -0.40 -0.06 0.08 -0.04 6.97 6.54 1djeA1 HIS 368 HE1 -0.13 0.13 0.08 -0.04 7.75 7.79 1djeA1 GLU 369 H 0.06 0.07 0.20 -0.55 8.60 8.39 1djeA1 GLU 369 HA 0.06 0.36 0.98 -0.75 4.29 4.93 1djeA1 GLU 369 HB2 0.05 -0.09 0.07 -0.04 2.09 2.07 1djeA1 GLU 369 HB3 0.05 -0.06 0.15 -0.04 1.99 2.09 1djeA1 GLU 369 HG2 0.01 0.04 -0.23 -0.04 2.34 2.12 1djeA1 GLU 369 HG3 0.05 0.00 -0.01 -0.04 2.34 2.34 1djeA1 MET 370 H 0.05 0.23 0.16 -0.55 8.47 8.37 1djeA1 MET 370 HA 0.06 0.11 0.24 -0.75 4.52 4.19 1djeA1 MET 370 HB2 0.05 0.00 0.06 -0.04 2.15 2.22 1djeA1 MET 370 HB3 0.05 0.06 0.07 -0.04 2.03 2.17 1djeA1 MET 370 HG2 0.04 -0.03 0.12 -0.04 2.63 2.72 1djeA1 MET 370 HG3 0.04 0.05 0.04 -0.04 2.56 2.65 1djeA1 MET 370 HE3 0.04 0.01 -0.03 -0.04 2.10 2.08 1djeA1 GLN 371 H 0.06 0.08 -0.21 -0.55 8.47 7.85 1djeA1 GLN 371 HA 0.06 0.12 0.43 -0.75 4.36 4.21 1djeA1 GLN 371 HB2 0.06 0.08 0.06 -0.04 2.15 2.31 1djeA1 GLN 371 HB3 0.05 0.02 0.06 -0.04 2.02 2.12 1djeA1 GLN 371 HG2 0.07 -0.01 -0.14 -0.04 2.40 2.28 1djeA1 GLN 371 HG3 0.08 0.07 -0.05 -0.04 2.39 2.45 1djeA1 GLN 371 HE21 0.06 0.02 0.01 -0.04 6.97 7.02 1djeA1 GLN 371 HE22 0.08 0.05 -0.01 -0.04 7.69 7.77 1djeA1 ASP 372 H 0.08 0.29 -0.37 -0.55 8.40 7.85 1djeA1 ASP 372 HA 0.11 0.12 0.56 -0.75 4.63 4.67 1djeA1 ASP 372 HB2 0.14 0.08 0.13 -0.04 2.71 3.02 1djeA1 ASP 372 HB3 0.14 0.06 0.06 -0.04 2.70 2.92 1djeA1 ILE 373 H 0.09 0.30 -0.02 -0.55 8.25 8.07 1djeA1 ILE 373 HA 0.02 0.06 0.52 -0.75 4.18 4.02 1djeA1 ILE 373 HB 0.08 0.11 0.15 -0.04 1.89 2.19 1djeA1 ILE 373 HG12 0.07 0.01 0.02 -0.04 1.49 1.55 1djeA1 ILE 373 HG13 0.07 0.09 0.05 -0.04 1.21 1.37 1djeA1 ILE 373 HG23 0.16 0.00 -0.19 -0.04 0.93 0.86 1djeA1 ILE 373 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 1djeA1 ASP 374 H 0.07 0.53 -0.11 -0.55 8.40 8.35 1djeA1 ASP 374 HA 0.07 0.06 0.39 -0.75 4.63 4.40 1djeA1 ASP 374 HB2 0.06 0.02 0.12 -0.04 2.71 2.87 1djeA1 ASP 374 HB3 0.05 0.00 0.01 -0.04 2.70 2.72 1djeA1 ARG 375 H 0.09 0.34 -0.38 -0.55 8.46 7.96 1djeA1 ARG 375 HA 0.08 0.02 0.48 -0.75 4.34 4.17 1djeA1 ARG 375 HB2 0.10 -0.01 0.13 -0.04 1.90 2.08 1djeA1 ARG 375 HB3 0.14 0.05 0.23 -0.04 1.80 2.18 1djeA1 ARG 375 HG2 0.14 -0.01 -0.00 -0.04 1.67 1.76 1djeA1 ARG 375 HG3 0.14 0.02 -0.28 -0.04 1.67 1.51 1djeA1 ARG 375 HD2 0.08 -0.06 0.09 -0.04 3.22 3.30 1djeA1 ARG 375 HD3 0.09 -0.04 0.03 -0.04 3.22 3.26 1djeA1 LEU 376 H 0.09 0.51 -0.05 -0.55 8.37 8.36 1djeA1 LEU 376 HA 0.02 0.01 0.40 -0.75 4.35 4.02 1djeA1 LEU 376 HB2 -0.37 -0.02 0.08 -0.04 1.64 1.29 1djeA1 LEU 376 HB3 -0.14 0.12 0.16 -0.04 1.64 1.74 1djeA1 LEU 376 HG -0.09 0.03 -0.27 -0.04 1.64 1.27 1djeA1 LEU 376 HD13 -0.26 -0.02 -0.05 -0.04 0.93 0.56 1djeA1 LEU 376 HD23 -1.10 -0.01 -0.07 -0.04 0.89 -0.33 1djeA1 LEU 377 H 0.07 0.59 -0.20 -0.55 8.37 8.29 1djeA1 LEU 377 HA 0.09 0.03 0.32 -0.75 4.35 4.04 1djeA1 LEU 377 HB2 0.10 0.04 0.10 -0.04 1.64 1.84 1djeA1 LEU 377 HB3 0.17 0.01 -0.03 -0.04 1.64 1.74 1djeA1 LEU 377 HG 0.13 0.07 -0.01 -0.04 1.64 1.80 1djeA1 LEU 377 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.83 1djeA1 LEU 377 HD23 -0.11 0.02 -0.12 -0.04 0.89 0.65 1djeA1 GLU 378 H 0.10 0.53 -0.21 -0.55 8.60 8.47 1djeA1 GLU 378 HA 0.10 0.02 0.44 -0.75 4.29 4.09 1djeA1 GLU 378 HB2 0.04 0.01 0.13 -0.04 2.09 2.23 1djeA1 GLU 378 HB3 0.07 0.10 0.18 -0.04 1.99 2.30 1djeA1 GLU 378 HG2 0.05 -0.00 -0.24 -0.04 2.34 2.10 1djeA1 GLU 378 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1djeA1 VAL 379 H 0.09 0.60 -0.13 -0.55 8.24 8.25 1djeA1 VAL 379 HA 0.08 -0.05 0.47 -0.75 4.13 3.87 1djeA1 VAL 379 HB 0.06 0.06 0.08 -0.04 2.12 2.29 1djeA1 VAL 379 HG13 0.05 -0.03 -0.14 -0.04 0.97 0.81 1djeA1 VAL 379 HG23 0.08 0.04 0.01 -0.04 0.95 1.04 1djeA1 LEU 380 H 0.07 0.61 -0.15 -0.55 8.37 8.36 1djeA1 LEU 380 HA 0.07 -0.04 0.40 -0.75 4.35 4.03 1djeA1 LEU 380 HB2 0.05 0.10 0.09 -0.04 1.64 1.84 1djeA1 LEU 380 HB3 0.16 -0.04 -0.06 -0.04 1.64 1.65 1djeA1 LEU 380 HG -0.03 0.10 -0.00 -0.04 1.64 1.66 1djeA1 LEU 380 HD13 -0.00 -0.03 -0.14 -0.04 0.93 0.72 1djeA1 LEU 380 HD23 -0.29 -0.02 -0.06 -0.04 0.89 0.47 1djeA1 HIS 381 H 0.21 0.38 -0.39 -0.55 8.41 8.06 1djeA1 HIS 381 HA 0.05 -0.02 0.40 -0.75 4.63 4.30 1djeA1 HIS 381 HB2 0.04 0.18 0.25 -0.04 3.26 3.68 1djeA1 HIS 381 HB3 0.02 -0.03 -0.00 -0.04 3.20 3.15 1djeA1 HIS 381 HD2 0.00 -0.03 0.02 -0.04 6.97 6.91 1djeA1 HIS 381 HE1 -0.00 -0.04 -0.04 -0.04 7.75 7.63 1djeA1 GLY 382 H 0.15 0.44 -0.07 -0.55 8.43 8.39 1djeA1 GLY 382 HA2 0.07 -0.00 0.31 -0.51 4.01 3.88 1djeA1 GLY 382 HA3 0.07 0.09 0.65 -0.51 4.01 4.31 1djeA1 ASN 383 H 0.05 0.12 0.12 -0.55 8.53 8.27 1djeA1 ASN 383 HA 0.03 0.03 0.39 -0.75 4.76 4.46 1djeA1 ASN 383 HB2 0.03 -0.06 0.10 -0.04 2.88 2.91 1djeA1 ASN 383 HB3 0.04 0.30 -0.20 -0.04 2.79 2.88 1djeA1 ASN 383 HD21 0.04 -0.00 -0.11 -0.04 7.03 6.93 1djeA1 ASN 383 HD22 0.03 -0.03 -0.09 -0.04 7.74 7.61 1djeA1 GLY 384 H 0.04 0.16 0.07 -0.55 8.43 8.16 1djeA1 GLY 384 HA2 0.03 0.22 0.63 -0.51 4.01 4.37 1djeA1 GLY 384 HA3 0.03 0.09 0.15 -0.51 4.01 3.78