============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TRP 19 1.040 6.285 4.543 -13.200 -99.200 -91.000 TRP6 19 1.020 8.550 3.953 -12.874 -99.200 -91.000 TRP 30 1.040 12.103 4.087 -18.401 -99.200 -91.000 TRP6 30 1.020 12.139 5.470 -16.481 -99.200 -91.000 TYR 34 0.840 18.041 13.163 -15.141 -99.200 -91.000 TRP 37 1.040 20.375 2.097 -19.643 -99.200 -91.000 TRP6 37 1.020 18.975 1.112 -21.281 -99.200 -91.000 HIS 38 0.900 15.795 3.938 -13.331 -99.200 -91.000 PHE 40 1.000 11.655 -0.382 -13.328 -99.200 -91.000 HIS 42 0.900 13.251 -12.069 -6.828 -99.200 -91.000 PHE 55 1.000 24.748 -5.547 -15.158 -99.200 -91.000 HIS 74 0.900 29.360 1.722 -0.433 -99.200 -91.000 HIS 81 0.900 33.425 -7.197 -1.916 -99.200 -91.000 PHE 92 1.000 30.105 -5.787 11.907 -99.200 -91.000 PHE 119 1.000 6.999 7.439 22.288 -99.200 -91.000 PHE 127 1.000 19.973 10.201 15.220 -99.200 -91.000 HIS 145 0.900 27.615 16.950 15.762 -99.200 -91.000 PHE 148 1.000 16.374 10.467 10.781 -99.200 -91.000 TRP 151 1.040 27.091 12.337 9.129 -99.200 -91.000 TRP6 151 1.020 27.238 11.378 11.268 -99.200 -91.000 TYR 182 0.840 35.481 11.932 16.303 -99.200 -91.000 PHE 220 1.000 34.094 -1.883 7.237 -99.200 -91.000 HIS 229 0.900 25.052 8.537 13.178 -99.200 -91.000 HIS 246 0.900 -1.007 -5.059 7.182 -99.200 -91.000 HIS 249 0.900 0.290 -9.926 11.647 -99.200 -91.000 TRP 250 1.040 0.759 -3.295 16.929 -99.200 -91.000 TRP6 250 1.020 3.009 -2.744 17.431 -99.200 -91.000 TYR 270 0.840 3.635 -4.581 2.771 -99.200 -91.000 PHE 274 1.000 19.725 1.882 2.712 -99.200 -91.000 TRP 301 1.040 13.918 0.877 -9.518 -99.200 -91.000 TRP6 301 1.020 12.764 2.463 -8.212 -99.200 -91.000 HIS 312 0.900 8.949 -12.620 -2.537 -99.200 -91.000 PHE 318 1.000 3.355 -7.325 7.636 -99.200 -91.000 PHE 332 1.000 19.271 -7.397 5.985 -99.200 -91.000 HIS 334 0.900 21.568 -12.641 -5.652 -99.200 -91.000 HIS 337 0.900 30.168 -5.425 -3.374 -99.200 -91.000 PHE 338 1.000 22.743 -11.088 2.380 -99.200 -91.000 PHE 360 1.000 5.352 2.700 25.018 -99.200 -91.000 HIS 374 0.900 5.659 8.816 3.524 -99.200 -91.000 PHE 375 1.000 14.336 9.948 5.326 -99.200 -91.000 HIS 384 0.900 11.116 14.336 12.399 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jjpA1 LEU 15 HA -0.08 -0.10 0.21 -0.75 4.35 3.63 2jjpA1 LEU 15 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.61 2jjpA1 LEU 15 HB3 -0.03 -0.00 -0.10 -0.04 1.64 1.47 2jjpA1 LEU 15 HG -0.08 -0.01 -0.00 -0.04 1.64 1.50 2jjpA1 LEU 15 HD13 -0.05 0.01 -0.10 -0.04 0.93 0.74 2jjpA1 LEU 15 HD23 -0.19 -0.01 -0.05 -0.04 0.89 0.60 2jjpA1 THR 16 H -0.02 0.18 0.12 -0.55 8.28 8.02 2jjpA1 THR 16 HA 0.02 0.21 0.82 -0.75 4.39 4.68 2jjpA1 THR 16 HB 0.02 -0.06 -0.07 -0.04 4.32 4.17 2jjpA1 THR 16 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 2jjpA1 THR 17 H 0.04 0.19 0.05 -0.55 8.28 8.00 2jjpA1 THR 17 HA 0.12 0.16 0.49 -0.75 4.39 4.41 2jjpA1 THR 17 HB 0.04 -0.01 0.16 -0.04 4.32 4.47 2jjpA1 THR 17 HG23 0.03 0.00 0.12 -0.04 1.22 1.33 2jjpA1 ILE 18 H 0.07 0.42 -0.64 -0.55 8.25 7.55 2jjpA1 ILE 18 HA 0.05 0.10 0.69 -0.75 4.18 4.27 2jjpA1 ILE 18 HB 0.02 -0.01 -0.14 -0.04 1.89 1.72 2jjpA1 ILE 18 HG12 0.01 0.00 0.04 -0.04 1.49 1.51 2jjpA1 ILE 18 HG13 0.01 -0.03 -0.03 -0.04 1.21 1.12 2jjpA1 ILE 18 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.87 2jjpA1 ILE 18 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.66 2jjpA1 ASP 19 H 0.11 0.12 -0.01 -0.55 8.40 8.07 2jjpA1 ASP 19 HA 0.33 -0.02 0.32 -0.75 4.63 4.50 2jjpA1 ASP 19 HB2 0.07 -0.01 0.14 -0.04 2.71 2.87 2jjpA1 ASP 19 HB3 0.17 0.15 -0.08 -0.04 2.70 2.90 2jjpA1 GLU 20 H 0.01 0.04 0.10 -0.55 8.60 8.20 2jjpA1 GLU 20 HA -0.05 0.22 0.57 -0.75 4.29 4.28 2jjpA1 GLU 20 HB2 -0.11 0.02 0.05 -0.04 2.09 2.01 2jjpA1 GLU 20 HB3 -0.07 0.08 0.08 -0.04 1.99 2.03 2jjpA1 GLU 20 HG2 -0.49 -0.40 0.19 -0.04 2.34 1.60 2jjpA1 GLU 20 HG3 -0.39 0.03 -0.14 -0.04 2.34 1.79 2jjpA1 VAL 21 H -0.79 0.06 0.07 -0.55 8.24 7.03 2jjpA1 VAL 21 HA -1.78 0.04 0.34 -0.75 4.13 1.97 2jjpA1 VAL 21 HB -0.15 0.07 0.27 -0.04 2.12 2.27 2jjpA1 VAL 21 HG13 -0.27 0.04 -0.06 -0.04 0.97 0.64 2jjpA1 VAL 21 HG23 0.08 0.01 -0.21 -0.04 0.95 0.79 2jjpA1 PRO 22 HA -0.18 -0.00 0.56 -0.51 4.44 4.30 2jjpA1 PRO 22 HB2 -0.14 0.08 -0.09 -0.04 2.28 2.09 2jjpA1 PRO 22 HB3 -0.12 -0.03 0.02 -0.04 2.02 1.84 2jjpA1 PRO 22 HG2 -0.12 0.21 -0.17 -0.04 2.03 1.90 2jjpA1 PRO 22 HG3 -0.21 0.01 0.01 -0.04 2.03 1.80 2jjpA1 PRO 22 HD2 -1.09 0.12 0.19 -0.04 3.68 2.86 2jjpA1 PRO 22 HD3 -1.17 -0.01 0.16 -0.04 3.65 2.59 2jjpA1 GLY 23 H -0.08 0.03 0.18 -0.55 8.43 8.02 2jjpA1 GLY 23 HA2 0.01 0.15 0.56 -0.51 4.01 4.23 2jjpA1 GLY 23 HA3 -0.00 0.00 0.37 -0.51 4.01 3.86 2jjpA1 MET 24 H 0.08 0.30 0.11 -0.55 8.47 8.41 2jjpA1 MET 24 HA 0.10 0.04 0.18 -0.75 4.52 4.08 2jjpA1 MET 24 HB2 0.11 0.11 -0.17 -0.04 2.15 2.15 2jjpA1 MET 24 HB3 0.12 -0.02 -0.07 -0.04 2.03 2.02 2jjpA1 MET 24 HG2 0.12 -0.07 0.06 -0.04 2.63 2.69 2jjpA1 MET 24 HG3 0.09 0.14 -0.24 -0.04 2.56 2.51 2jjpA1 MET 24 HE3 0.12 0.02 -0.04 -0.04 2.10 2.15 2jjpA1 ALA 25 H 0.02 0.03 -0.46 -0.55 8.40 7.44 2jjpA1 ALA 25 HA -0.03 0.08 0.19 -0.75 4.34 3.82 2jjpA1 ALA 25 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.32 2jjpA1 ASP 26 H -0.06 0.26 -0.20 -0.55 8.40 7.85 2jjpA1 ASP 26 HA -0.14 0.11 0.89 -0.75 4.63 4.73 2jjpA1 ASP 26 HB2 -0.07 0.03 0.07 -0.04 2.71 2.70 2jjpA1 ASP 26 HB3 -0.06 0.04 0.17 -0.04 2.70 2.81 2jjpA1 GLU 27 H -0.12 0.23 0.04 -0.55 8.60 8.20 2jjpA1 GLU 27 HA 0.00 0.18 0.26 -0.75 4.29 3.98 2jjpA1 GLU 27 HB2 -0.01 0.16 0.06 -0.04 2.09 2.27 2jjpA1 GLU 27 HB3 -0.02 -0.08 0.12 -0.04 1.99 1.97 2jjpA1 GLU 27 HG2 0.00 -0.06 -0.15 -0.04 2.34 2.09 2jjpA1 GLU 27 HG3 0.04 0.07 -0.01 -0.04 2.34 2.40 2jjpA1 THR 28 H -0.03 0.09 -0.01 -0.55 8.28 7.78 2jjpA1 THR 28 HA -0.01 0.15 0.36 -0.75 4.39 4.13 2jjpA1 THR 28 HB -0.02 -0.05 0.10 -0.04 4.32 4.30 2jjpA1 THR 28 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 2jjpA1 ALA 29 H -0.03 0.07 -0.31 -0.55 8.40 7.58 2jjpA1 ALA 29 HA -0.01 0.06 0.49 -0.75 4.34 4.13 2jjpA1 ALA 29 HB3 -0.04 0.04 0.05 -0.04 1.41 1.42 2jjpA1 LEU 30 H -0.01 0.47 -0.14 -0.55 8.37 8.13 2jjpA1 LEU 30 HA -0.02 0.02 0.46 -0.75 4.35 4.05 2jjpA1 LEU 30 HB2 0.02 0.18 -0.06 -0.04 1.64 1.74 2jjpA1 LEU 30 HB3 0.05 0.11 0.14 -0.04 1.64 1.89 2jjpA1 LEU 30 HG 0.14 -0.06 -0.21 -0.04 1.64 1.47 2jjpA1 LEU 30 HD13 0.03 0.05 -0.01 -0.04 0.93 0.95 2jjpA1 LEU 30 HD23 0.26 -0.00 -0.12 -0.04 0.89 0.98 2jjpA1 LEU 31 H 0.02 0.58 -0.18 -0.55 8.37 8.24 2jjpA1 LEU 31 HA 0.02 0.01 0.26 -0.75 4.35 3.88 2jjpA1 LEU 31 HB2 -0.01 0.08 0.12 -0.04 1.64 1.79 2jjpA1 LEU 31 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.54 2jjpA1 LEU 31 HG 0.00 0.23 0.06 -0.04 1.64 1.89 2jjpA1 LEU 31 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.77 2jjpA1 LEU 31 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 2jjpA1 ASP 32 H 0.01 0.37 -0.21 -0.55 8.40 8.02 2jjpA1 ASP 32 HA -0.04 0.03 0.52 -0.75 4.63 4.39 2jjpA1 ASP 32 HB2 0.01 0.05 0.18 -0.04 2.71 2.90 2jjpA1 ASP 32 HB3 -0.02 0.00 0.02 -0.04 2.70 2.66 2jjpA1 TRP 33 H 0.13 0.62 -0.04 -0.55 7.97 8.14 2jjpA1 TRP 33 HA -0.24 -0.02 0.55 -0.75 4.62 4.16 2jjpA1 TRP 33 HB2 -0.20 0.03 0.21 -0.04 3.23 3.23 2jjpA1 TRP 33 HB3 -0.26 0.22 0.27 -0.04 3.23 3.42 2jjpA1 TRP 33 HD1 -0.26 0.02 0.06 -0.04 7.22 7.00 2jjpA1 TRP 33 HE1 -0.47 -0.01 0.03 -0.04 10.20 9.70 2jjpA1 TRP 33 HE3 -0.56 0.11 -0.04 -0.04 7.59 7.05 2jjpA1 TRP 33 HZ2 -1.54 -0.02 -0.04 -0.04 7.44 5.79 2jjpA1 TRP 33 HZ3 -0.87 0.02 -0.06 -0.04 7.13 6.18 2jjpA1 TRP 33 HH2 -0.29 0.01 -0.07 -0.04 7.19 6.80 2jjpA1 LEU 34 H 0.02 0.67 -0.02 -0.55 8.37 8.49 2jjpA1 LEU 34 HA -0.85 -0.04 0.34 -0.75 4.35 3.05 2jjpA1 LEU 34 HB2 -0.08 0.15 0.10 -0.04 1.64 1.77 2jjpA1 LEU 34 HB3 -0.15 -0.04 0.00 -0.04 1.64 1.41 2jjpA1 LEU 34 HG 0.02 0.17 0.04 -0.04 1.64 1.82 2jjpA1 LEU 34 HD13 0.15 -0.02 -0.14 -0.04 0.93 0.88 2jjpA1 LEU 34 HD23 -0.70 -0.03 -0.01 -0.04 0.89 0.11 2jjpA1 GLY 35 H -0.16 0.52 -0.27 -0.55 8.43 7.97 2jjpA1 GLY 35 HA2 -0.14 -0.00 0.39 -0.51 4.01 3.75 2jjpA1 GLY 35 HA3 -0.13 0.08 0.31 -0.51 4.01 3.76 2jjpA1 THR 36 H -0.30 0.50 -0.14 -0.55 8.28 7.78 2jjpA1 THR 36 HA -0.22 0.03 0.59 -0.75 4.39 4.03 2jjpA1 THR 36 HB -0.44 0.12 0.19 -0.04 4.32 4.14 2jjpA1 THR 36 HG23 -0.24 -0.02 -0.04 -0.04 1.22 0.88 2jjpA1 MET 37 H -0.84 0.69 -0.00 -0.55 8.47 7.77 2jjpA1 MET 37 HA -0.59 -0.04 0.52 -0.75 4.52 3.65 2jjpA1 MET 37 HB2 -1.65 0.06 0.06 -0.04 2.15 0.58 2jjpA1 MET 37 HB3 -1.25 0.11 -0.07 -0.04 2.03 0.78 2jjpA1 MET 37 HG2 -2.02 0.23 0.01 -0.04 2.63 0.80 2jjpA1 MET 37 HG3 -3.20 -0.06 -0.08 -0.04 2.56 -0.82 2jjpA1 MET 37 HE3 -1.17 -0.00 -0.05 -0.04 2.10 0.84 2jjpA1 ARG 38 H -0.42 0.76 -0.08 -0.55 8.46 8.16 2jjpA1 ARG 38 HA -0.03 -0.11 0.31 -0.75 4.34 3.75 2jjpA1 ARG 38 HB2 -0.15 0.24 0.11 -0.04 1.90 2.06 2jjpA1 ARG 38 HB3 -0.09 0.08 -0.01 -0.04 1.80 1.74 2jjpA1 ARG 38 HG2 0.01 -0.10 -0.03 -0.04 1.67 1.51 2jjpA1 ARG 38 HG3 0.06 -0.12 -0.20 -0.04 1.67 1.36 2jjpA1 ARG 38 HD2 0.07 -0.15 -0.04 -0.04 3.22 3.06 2jjpA1 ARG 38 HD3 0.05 0.09 -0.13 -0.04 3.22 3.19 2jjpA1 GLU 39 H -0.18 0.24 -0.56 -0.55 8.60 7.56 2jjpA1 GLU 39 HA -0.06 -0.02 0.46 -0.75 4.29 3.91 2jjpA1 GLU 39 HB2 -0.10 0.04 0.17 -0.04 2.09 2.15 2jjpA1 GLU 39 HB3 -0.15 0.21 0.27 -0.04 1.99 2.28 2jjpA1 GLU 39 HG2 -0.09 -0.04 0.02 -0.04 2.34 2.19 2jjpA1 GLU 39 HG3 -0.07 0.01 -0.16 -0.04 2.34 2.08 2jjpA1 LYS 40 H -0.19 0.51 0.10 -0.55 8.42 8.28 2jjpA1 LYS 40 HA -0.07 0.12 0.49 -0.75 4.32 4.11 2jjpA1 LYS 40 HB2 -0.19 0.04 0.06 -0.04 1.87 1.73 2jjpA1 LYS 40 HB3 -0.10 -0.04 0.04 -0.04 1.79 1.65 2jjpA1 LYS 40 HG2 -0.08 -0.02 -0.08 -0.04 1.46 1.24 2jjpA1 LYS 40 HG3 -0.13 0.02 0.04 -0.04 1.46 1.34 2jjpA1 LYS 40 HD2 -0.13 0.01 0.00 -0.04 1.69 1.53 2jjpA1 LYS 40 HD3 -0.08 -0.00 0.01 -0.04 1.68 1.57 2jjpA1 LYS 40 HE2 -0.08 -0.02 0.01 -0.04 2.99 2.86 2jjpA1 LYS 40 HE3 -0.10 -0.02 0.02 -0.04 2.99 2.84 2jjpA1 GLN 41 H -0.17 0.42 0.05 -0.55 8.47 8.23 2jjpA1 GLN 41 HA 0.03 0.14 0.71 -0.75 4.36 4.49 2jjpA1 GLN 41 HB2 -0.12 0.01 -0.20 -0.04 2.15 1.80 2jjpA1 GLN 41 HB3 -0.24 -0.08 0.11 -0.04 2.02 1.77 2jjpA1 GLN 41 HG2 0.08 -0.09 -0.02 -0.04 2.40 2.34 2jjpA1 GLN 41 HG3 0.24 0.03 -0.16 -0.04 2.39 2.46 2jjpA1 GLN 41 HE21 0.10 -0.01 0.03 -0.04 6.97 7.05 2jjpA1 GLN 41 HE22 0.12 -0.07 -0.02 -0.04 7.69 7.67 2jjpA1 PRO 42 HA 0.23 -0.00 0.24 -0.51 4.44 4.40 2jjpA1 PRO 42 HB2 0.11 -0.14 -0.00 -0.04 2.28 2.21 2jjpA1 PRO 42 HB3 0.08 0.12 0.13 -0.04 2.02 2.30 2jjpA1 PRO 42 HG2 0.09 0.01 0.02 -0.04 2.03 2.11 2jjpA1 PRO 42 HG3 0.05 0.07 0.02 -0.04 2.03 2.14 2jjpA1 PRO 42 HD2 0.06 0.13 0.00 -0.04 3.68 3.84 2jjpA1 PRO 42 HD3 0.01 0.22 -0.30 -0.04 3.65 3.54 2jjpA1 VAL 43 H 0.22 0.21 -0.27 -0.55 8.24 7.85 2jjpA1 VAL 43 HA 0.25 0.36 0.88 -0.75 4.13 4.87 2jjpA1 VAL 43 HB 0.26 0.01 0.07 -0.04 2.12 2.41 2jjpA1 VAL 43 HG13 0.36 -0.00 -0.14 -0.04 0.97 1.15 2jjpA1 VAL 43 HG23 0.12 -0.01 -0.22 -0.04 0.95 0.80 2jjpA1 TRP 44 H 0.46 0.52 0.27 -0.55 7.97 8.68 2jjpA1 TRP 44 HA 0.09 0.16 0.89 -0.75 4.62 5.01 2jjpA1 TRP 44 HB2 0.25 0.16 -0.13 -0.04 3.23 3.47 2jjpA1 TRP 44 HB3 0.37 -0.05 0.03 -0.04 3.23 3.54 2jjpA1 TRP 44 HD1 0.01 0.02 0.02 -0.04 7.22 7.23 2jjpA1 TRP 44 HE1 0.02 -0.01 -0.07 -0.04 10.20 10.10 2jjpA1 TRP 44 HE3 0.23 0.01 -0.12 -0.04 7.59 7.66 2jjpA1 TRP 44 HZ2 0.07 -0.07 -0.05 -0.04 7.44 7.36 2jjpA1 TRP 44 HZ3 -0.10 0.03 -0.08 -0.04 7.13 6.93 2jjpA1 TRP 44 HH2 0.02 0.00 -0.10 -0.04 7.19 7.07 2jjpA1 GLN 45 H -0.47 0.22 0.13 -0.55 8.47 7.81 2jjpA1 GLN 45 HA -1.10 0.22 0.86 -0.75 4.36 3.59 2jjpA1 GLN 45 HB2 -3.09 0.03 -0.06 -0.04 2.15 -1.02 2jjpA1 GLN 45 HB3 -0.91 -0.02 0.13 -0.04 2.02 1.18 2jjpA1 GLN 45 HG2 -0.74 0.13 -0.18 -0.04 2.40 1.57 2jjpA1 GLN 45 HG3 -1.49 0.01 -0.17 -0.04 2.39 0.70 2jjpA1 GLN 45 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 2jjpA1 GLN 45 HE22 -0.12 0.02 -0.02 -0.04 7.69 7.53 2jjpA1 ASP 46 H -0.75 0.61 0.19 -0.55 8.40 7.90 2jjpA1 ASP 46 HA -1.06 0.15 0.61 -0.75 4.63 3.58 2jjpA1 ASP 46 HB2 -0.29 -0.08 0.15 -0.04 2.71 2.46 2jjpA1 ASP 46 HB3 -1.08 0.10 0.05 -0.04 2.70 1.73 2jjpA1 ARG 47 H -0.24 0.17 0.15 -0.55 8.46 7.99 2jjpA1 ARG 47 HA -0.24 0.17 0.23 -0.75 4.34 3.75 2jjpA1 ARG 47 HB2 -0.29 0.05 0.16 -0.04 1.90 1.78 2jjpA1 ARG 47 HB3 -0.18 -0.01 0.14 -0.04 1.80 1.71 2jjpA1 ARG 47 HG2 -0.49 -0.04 0.07 -0.04 1.67 1.16 2jjpA1 ARG 47 HG3 -1.27 0.01 -0.17 -0.04 1.67 0.20 2jjpA1 ARG 47 HD2 -0.21 0.01 0.04 -0.04 3.22 3.02 2jjpA1 ARG 47 HD3 -0.14 0.02 0.04 -0.04 3.22 3.10 2jjpA1 TYR 48 H -0.12 0.02 -0.34 -0.55 8.29 7.31 2jjpA1 TYR 48 HA -0.04 0.24 0.83 -0.75 4.56 4.83 2jjpA1 TYR 48 HB2 -0.03 -0.01 0.05 -0.04 3.06 3.02 2jjpA1 TYR 48 HB3 -0.02 -0.04 0.16 -0.04 2.98 3.04 2jjpA1 TYR 48 HD2 -0.01 0.01 0.01 -0.04 7.15 7.12 2jjpA1 TYR 48 HE2 0.02 0.04 -0.04 -0.04 6.85 6.83 2jjpA1 GLY 49 H -0.18 0.50 -0.18 -0.55 8.43 8.03 2jjpA1 GLY 49 HA2 -0.20 0.07 0.25 -0.51 4.01 3.62 2jjpA1 GLY 49 HA3 -0.01 0.11 0.49 -0.51 4.01 4.09 2jjpA1 VAL 50 H -0.07 -0.11 -0.27 -0.55 8.24 7.24 2jjpA1 VAL 50 HA 0.07 0.22 0.82 -0.75 4.13 4.49 2jjpA1 VAL 50 HB 0.04 -0.14 0.03 -0.04 2.12 2.01 2jjpA1 VAL 50 HG13 -0.18 0.02 -0.24 -0.04 0.97 0.52 2jjpA1 VAL 50 HG23 0.03 0.01 -0.10 -0.04 0.95 0.85 2jjpA1 TRP 51 H 0.27 0.70 0.33 -0.55 7.97 8.71 2jjpA1 TRP 51 HA -0.03 0.28 0.92 -0.75 4.62 5.04 2jjpA1 TRP 51 HB2 -0.02 0.07 0.17 -0.04 3.23 3.41 2jjpA1 TRP 51 HB3 0.01 -0.03 -0.03 -0.04 3.23 3.14 2jjpA1 TRP 51 HD1 -0.02 0.13 0.04 -0.04 7.22 7.33 2jjpA1 TRP 51 HE1 -0.01 0.01 -0.02 -0.04 10.20 10.14 2jjpA1 TRP 51 HE3 0.06 -0.03 -0.31 -0.04 7.59 7.28 2jjpA1 TRP 51 HZ2 0.01 -0.03 0.00 -0.04 7.44 7.38 2jjpA1 TRP 51 HZ3 0.07 0.03 -0.23 -0.04 7.13 6.97 2jjpA1 TRP 51 HH2 0.04 0.01 -0.02 -0.04 7.19 7.18 2jjpA1 HIS 52 H 0.38 0.60 0.41 -0.55 8.41 9.25 2jjpA1 HIS 52 HA 0.16 0.28 1.14 -0.75 4.63 5.46 2jjpA1 HIS 52 HB2 0.34 -0.04 0.05 -0.04 3.26 3.58 2jjpA1 HIS 52 HB3 -0.01 0.00 -0.02 -0.04 3.20 3.14 2jjpA1 HIS 52 HD2 -0.19 0.12 -0.08 -0.04 6.97 6.77 2jjpA1 HIS 52 HE1 0.42 0.01 -0.10 -0.04 7.75 8.04 2jjpA1 VAL 53 H 0.05 0.57 0.36 -0.55 8.24 8.67 2jjpA1 VAL 53 HA -0.08 0.29 0.98 -0.75 4.13 4.57 2jjpA1 VAL 53 HB -0.01 -0.00 0.10 -0.04 2.12 2.16 2jjpA1 VAL 53 HG13 -0.01 0.02 -0.31 -0.04 0.97 0.63 2jjpA1 VAL 53 HG23 -0.00 0.01 -0.27 -0.04 0.95 0.64 2jjpA1 PHE 54 H 0.10 0.34 0.31 -0.55 8.34 8.54 2jjpA1 PHE 54 HA 0.16 0.13 0.70 -0.75 4.62 4.85 2jjpA1 PHE 54 HB2 -0.05 0.08 0.02 -0.04 3.15 3.15 2jjpA1 PHE 54 HB3 -0.11 0.00 -0.01 -0.04 3.06 2.90 2jjpA1 PHE 54 HD2 -0.21 0.07 -0.10 -0.04 7.28 7.00 2jjpA1 PHE 54 HE2 -0.75 0.02 -0.11 -0.04 7.38 6.50 2jjpA1 PHE 54 HZ 0.26 -0.03 -0.11 -0.04 7.32 7.40 2jjpA1 ARG 55 H 0.15 0.06 0.17 -0.55 8.46 8.29 2jjpA1 ARG 55 HA 0.13 0.22 0.66 -0.75 4.34 4.59 2jjpA1 ARG 55 HB2 0.08 -0.06 0.12 -0.04 1.90 1.99 2jjpA1 ARG 55 HB3 0.08 -0.10 0.08 -0.04 1.80 1.82 2jjpA1 ARG 55 HG2 0.06 0.04 0.07 -0.04 1.67 1.81 2jjpA1 ARG 55 HG3 0.09 0.02 0.09 -0.04 1.67 1.83 2jjpA1 ARG 55 HD2 0.06 -0.06 0.05 -0.04 3.22 3.23 2jjpA1 ARG 55 HD3 0.05 -0.07 0.05 -0.04 3.22 3.20 2jjpA1 HIS 56 H 0.18 0.20 0.19 -0.55 8.41 8.44 2jjpA1 HIS 56 HA 0.05 0.11 0.42 -0.75 4.63 4.46 2jjpA1 HIS 56 HB2 0.03 0.19 0.26 -0.04 3.26 3.71 2jjpA1 HIS 56 HB3 -0.00 -0.09 0.13 -0.04 3.20 3.20 2jjpA1 HIS 56 HD2 -0.05 -0.04 -0.15 -0.04 6.97 6.68 2jjpA1 HIS 56 HE1 0.01 0.01 -0.02 -0.04 7.75 7.72 2jjpA1 ALA 57 H 0.09 0.12 -0.06 -0.55 8.40 8.00 2jjpA1 ALA 57 HA -0.08 0.14 0.36 -0.75 4.34 4.00 2jjpA1 ALA 57 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 2jjpA1 ASP 58 H 0.01 0.07 -0.45 -0.55 8.40 7.49 2jjpA1 ASP 58 HA -0.01 0.06 0.45 -0.75 4.63 4.38 2jjpA1 ASP 58 HB2 0.03 0.04 0.04 -0.04 2.71 2.78 2jjpA1 ASP 58 HB3 0.01 0.04 -0.08 -0.04 2.70 2.63 2jjpA1 VAL 59 H -0.01 0.68 -0.08 -0.55 8.24 8.28 2jjpA1 VAL 59 HA -0.05 -0.00 0.39 -0.75 4.13 3.71 2jjpA1 VAL 59 HB -0.05 0.08 0.06 -0.04 2.12 2.17 2jjpA1 VAL 59 HG13 -0.00 -0.01 -0.28 -0.04 0.97 0.64 2jjpA1 VAL 59 HG23 0.10 0.04 -0.24 -0.04 0.95 0.81 2jjpA1 GLN 60 H -0.22 0.64 -0.16 -0.55 8.47 8.19 2jjpA1 GLN 60 HA -0.15 0.01 0.34 -0.75 4.36 3.80 2jjpA1 GLN 60 HB2 -0.22 0.06 0.09 -0.04 2.15 2.04 2jjpA1 GLN 60 HB3 -0.29 -0.04 -0.07 -0.04 2.02 1.57 2jjpA1 GLN 60 HG2 -0.58 -0.04 -0.04 -0.04 2.40 1.70 2jjpA1 GLN 60 HG3 -0.66 0.20 0.04 -0.04 2.39 1.92 2jjpA1 GLN 60 HE21 -0.06 0.01 -0.04 -0.04 6.97 6.84 2jjpA1 GLN 60 HE22 -0.19 -0.02 -0.04 -0.04 7.69 7.39 2jjpA1 THR 61 H -0.04 0.45 -0.22 -0.55 8.28 7.92 2jjpA1 THR 61 HA 0.06 -0.03 0.37 -0.75 4.39 4.03 2jjpA1 THR 61 HB -0.01 0.07 0.18 -0.04 4.32 4.52 2jjpA1 THR 61 HG23 0.08 -0.02 -0.06 -0.04 1.22 1.18 2jjpA1 VAL 62 H -0.13 0.56 -0.21 -0.55 8.24 7.91 2jjpA1 VAL 62 HA -0.65 -0.02 0.24 -0.75 4.13 2.95 2jjpA1 VAL 62 HB -0.27 0.11 0.13 -0.04 2.12 2.06 2jjpA1 VAL 62 HG13 -0.68 -0.01 -0.25 -0.04 0.97 -0.01 2jjpA1 VAL 62 HG23 -0.62 -0.00 -0.07 -0.04 0.95 0.21 2jjpA1 LEU 63 H -0.04 0.57 -0.08 -0.55 8.37 8.28 2jjpA1 LEU 63 HA 0.00 0.00 0.15 -0.75 4.35 3.75 2jjpA1 LEU 63 HB2 0.19 0.01 -0.01 -0.04 1.64 1.80 2jjpA1 LEU 63 HB3 0.11 0.07 0.05 -0.04 1.64 1.82 2jjpA1 LEU 63 HG -0.01 0.11 -0.04 -0.04 1.64 1.66 2jjpA1 LEU 63 HD13 0.06 -0.04 -0.11 -0.04 0.93 0.80 2jjpA1 LEU 63 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.70 2jjpA1 ARG 64 H 0.14 0.53 -0.37 -0.55 8.46 8.21 2jjpA1 ARG 64 HA -0.04 -0.06 0.56 -0.75 4.34 4.05 2jjpA1 ARG 64 HB2 0.19 -0.01 0.02 -0.04 1.90 2.06 2jjpA1 ARG 64 HB3 0.12 0.15 0.08 -0.04 1.80 2.11 2jjpA1 ARG 64 HG2 0.01 -0.08 -0.01 -0.04 1.67 1.55 2jjpA1 ARG 64 HG3 -0.02 -0.07 0.01 -0.04 1.67 1.55 2jjpA1 ARG 64 HD2 0.06 -0.05 -0.03 -0.04 3.22 3.16 2jjpA1 ARG 64 HD3 0.10 0.05 -0.04 -0.04 3.22 3.29 2jjpA1 ASP 65 H 0.13 0.65 -0.11 -0.55 8.40 8.53 2jjpA1 ASP 65 HA 0.08 -0.04 0.45 -0.75 4.63 4.36 2jjpA1 ASP 65 HB2 0.13 0.03 0.10 -0.04 2.71 2.93 2jjpA1 ASP 65 HB3 0.34 0.15 0.24 -0.04 2.70 3.39 2jjpA1 THR 66 H 0.05 0.26 0.31 -0.55 8.28 8.35 2jjpA1 THR 66 HA 0.09 0.47 0.30 -0.75 4.39 4.50 2jjpA1 THR 66 HB 0.04 -0.05 0.11 -0.04 4.32 4.38 2jjpA1 THR 66 HG23 0.05 0.07 0.06 -0.04 1.22 1.35 2jjpA1 ALA 67 H 0.02 0.02 -0.14 -0.55 8.40 7.75 2jjpA1 ALA 67 HA -0.02 0.09 0.43 -0.75 4.34 4.09 2jjpA1 ALA 67 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 2jjpA1 THR 68 H -0.05 0.08 -0.26 -0.55 8.28 7.49 2jjpA1 THR 68 HA -0.24 0.05 0.45 -0.75 4.39 3.89 2jjpA1 THR 68 HB -0.48 0.15 0.05 -0.04 4.32 4.00 2jjpA1 THR 68 HG23 -0.61 -0.01 -0.05 -0.04 1.22 0.51 2jjpA1 PHE 69 H 0.05 0.53 -0.08 -0.55 8.34 8.29 2jjpA1 PHE 69 HA -0.04 0.13 0.63 -0.75 4.62 4.60 2jjpA1 PHE 69 HB2 -0.01 0.26 0.11 -0.04 3.15 3.46 2jjpA1 PHE 69 HB3 -0.03 -0.06 -0.12 -0.04 3.06 2.82 2jjpA1 PHE 69 HD2 -0.03 0.09 -0.10 -0.04 7.28 7.20 2jjpA1 PHE 69 HE2 -0.06 -0.01 -0.15 -0.04 7.38 7.11 2jjpA1 PHE 69 HZ -0.07 -0.03 -0.19 -0.04 7.32 6.98 2jjpA1 SER 70 H 0.02 0.71 0.24 -0.55 8.46 8.89 2jjpA1 SER 70 HA 0.02 0.14 0.69 -0.75 4.49 4.58 2jjpA1 SER 70 HB2 -0.01 0.07 0.07 -0.04 3.95 4.04 2jjpA1 SER 70 HB3 -0.01 0.17 0.11 -0.04 3.93 4.16 2jjpA1 SER 71 H -0.03 0.11 0.07 -0.55 8.46 8.06 2jjpA1 SER 71 HA -0.10 0.23 0.72 -0.75 4.49 4.59 2jjpA1 SER 71 HB2 -0.22 -0.10 -0.15 -0.04 3.95 3.44 2jjpA1 SER 71 HB3 -0.30 0.29 0.13 -0.04 3.93 4.01 2jjpA1 ASP 72 H -0.04 0.01 -0.25 -0.55 8.40 7.58 2jjpA1 ASP 72 HA -0.07 0.29 0.71 -0.75 4.63 4.80 2jjpA1 ASP 72 HB2 -0.03 0.01 0.01 -0.04 2.71 2.66 2jjpA1 ASP 72 HB3 -0.03 -0.02 0.07 -0.04 2.70 2.68 2jjpA1 PRO 73 HA -0.03 0.13 0.31 -0.51 4.44 4.34 2jjpA1 PRO 73 HB2 -0.03 -0.01 0.01 -0.04 2.28 2.20 2jjpA1 PRO 73 HB3 -0.03 0.05 0.02 -0.04 2.02 2.02 2jjpA1 PRO 73 HG2 -0.06 -0.00 0.08 -0.04 2.03 2.01 2jjpA1 PRO 73 HG3 -0.06 0.13 0.02 -0.04 2.03 2.08 2jjpA1 PRO 73 HD2 -0.07 -0.04 0.24 -0.04 3.68 3.77 2jjpA1 PRO 73 HD3 -0.11 0.49 0.41 -0.04 3.65 4.41 2jjpA1 THR 74 H -0.03 0.18 -0.13 -0.55 8.28 7.75 2jjpA1 THR 74 HA -0.02 -0.00 0.25 -0.75 4.39 3.86 2jjpA1 THR 74 HB -0.02 0.05 0.08 -0.04 4.32 4.39 2jjpA1 THR 74 HG23 -0.03 0.07 0.03 -0.04 1.22 1.25 2jjpA1 ARG 75 H -0.02 0.31 -1.14 -0.55 8.46 7.06 2jjpA1 ARG 75 HA -0.01 0.01 0.31 -0.75 4.34 3.89 2jjpA1 ARG 75 HB2 -0.02 -0.05 0.01 -0.04 1.90 1.81 2jjpA1 ARG 75 HB3 -0.02 0.08 0.01 -0.04 1.80 1.84 2jjpA1 ARG 75 HG2 -0.02 0.02 -0.15 -0.04 1.67 1.48 2jjpA1 ARG 75 HG3 -0.02 -0.01 -0.02 -0.04 1.67 1.58 2jjpA1 ARG 75 HD2 -0.02 -0.07 -0.00 -0.04 3.22 3.09 2jjpA1 ARG 75 HD3 -0.03 0.04 -0.06 -0.04 3.22 3.13 2jjpA1 VAL 76 H -0.01 0.21 -0.15 -0.55 8.24 7.74 2jjpA1 VAL 76 HA -0.01 0.12 0.46 -0.75 4.13 3.94 2jjpA1 VAL 76 HB 0.00 -0.03 0.00 -0.04 2.12 2.06 2jjpA1 VAL 76 HG13 0.00 0.04 -0.02 -0.04 0.97 0.95 2jjpA1 VAL 76 HG23 0.00 0.03 0.03 -0.04 0.95 0.98 2jjpA1 ILE 77 H -0.01 0.00 -0.15 -0.55 8.25 7.55 2jjpA1 ILE 77 HA -0.00 0.01 0.21 -0.75 4.18 3.64 2jjpA1 ILE 77 HB -0.00 -0.06 0.10 -0.04 1.89 1.88 2jjpA1 ILE 77 HG12 -0.01 0.00 0.03 -0.04 1.49 1.47 2jjpA1 ILE 77 HG13 -0.01 -0.07 -0.28 -0.04 1.21 0.81 2jjpA1 ILE 77 HG23 -0.01 0.01 0.01 -0.04 0.93 0.90 2jjpA1 ILE 77 HD13 -0.01 0.00 0.03 -0.04 0.88 0.87 2jjpA1 GLU 78 H -0.00 0.06 0.15 -0.55 8.60 8.26 2jjpA1 GLU 78 HA -0.00 0.18 0.24 -0.75 4.29 3.95 2jjpA1 GLU 78 HB2 -0.00 0.00 0.15 -0.04 2.09 2.20 2jjpA1 GLU 78 HB3 -0.00 0.00 0.05 -0.04 1.99 2.00 2jjpA1 GLU 78 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.32 2jjpA1 GLU 78 HG3 -0.00 -0.02 0.08 -0.04 2.34 2.35 2jjpA1 GLY 79 H -0.00 -0.00 -0.56 -0.55 8.43 7.31 2jjpA1 GLY 79 HA2 -0.00 0.12 0.77 -0.51 4.01 4.38 2jjpA1 GLY 79 HA3 -0.00 -0.05 0.26 -0.51 4.01 3.70 2jjpA1 ALA 80 H -0.01 0.19 -0.02 -0.55 8.40 8.02 2jjpA1 ALA 80 HA -0.01 0.23 0.30 -0.75 4.34 4.11 2jjpA1 ALA 80 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 2jjpA1 SER 81 H -0.01 0.61 0.30 -0.55 8.46 8.82 2jjpA1 SER 81 HA -0.01 0.21 0.76 -0.75 4.49 4.69 2jjpA1 SER 81 HB2 -0.01 -0.04 -0.02 -0.04 3.95 3.85 2jjpA1 SER 81 HB3 -0.01 -0.04 -0.14 -0.04 3.93 3.70 2jjpA1 PRO 82 HA -0.03 0.05 0.70 -0.51 4.44 4.66 2jjpA1 PRO 82 HB2 -0.01 -0.03 -0.05 -0.04 2.28 2.15 2jjpA1 PRO 82 HB3 -0.02 0.08 0.05 -0.04 2.02 2.09 2jjpA1 PRO 82 HG2 -0.01 -0.00 0.01 -0.04 2.03 1.99 2jjpA1 PRO 82 HG3 -0.01 0.03 -0.08 -0.04 2.03 1.92 2jjpA1 PRO 82 HD2 -0.01 0.07 0.13 -0.04 3.68 3.83 2jjpA1 PRO 82 HD3 -0.01 0.25 -0.68 -0.04 3.65 3.17 2jjpA1 THR 83 H -0.02 0.15 0.11 -0.55 8.28 7.97 2jjpA1 THR 83 HA 0.00 0.10 0.36 -0.75 4.39 4.10 2jjpA1 THR 83 HB -0.00 -0.06 0.10 -0.04 4.32 4.32 2jjpA1 THR 83 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 2jjpA1 PRO 84 HA 0.01 0.03 0.34 -0.51 4.44 4.32 2jjpA1 PRO 84 HB2 0.01 -0.08 -0.04 -0.04 2.28 2.13 2jjpA1 PRO 84 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 2jjpA1 PRO 84 HG2 0.00 -0.02 0.06 -0.04 2.03 2.02 2jjpA1 PRO 84 HG3 0.00 0.15 0.09 -0.04 2.03 2.23 2jjpA1 PRO 84 HD2 0.01 0.04 0.13 -0.04 3.68 3.82 2jjpA1 PRO 84 HD3 0.00 0.20 0.21 -0.04 3.65 4.03 2jjpA1 GLY 85 H 0.02 0.17 0.08 -0.55 8.43 8.16 2jjpA1 GLY 85 HA2 0.02 0.02 0.29 -0.51 4.01 3.82 2jjpA1 GLY 85 HA3 0.07 0.17 0.58 -0.51 4.01 4.32 2jjpA1 MET 86 H 0.05 0.48 -0.44 -0.55 8.47 8.01 2jjpA1 MET 86 HA 0.19 0.10 0.65 -0.75 4.52 4.71 2jjpA1 MET 86 HB2 -0.02 0.19 0.13 -0.04 2.15 2.41 2jjpA1 MET 86 HB3 -0.07 -0.06 0.05 -0.04 2.03 1.91 2jjpA1 MET 86 HG2 0.04 0.04 -0.20 -0.04 2.63 2.47 2jjpA1 MET 86 HG3 0.04 -0.02 -0.02 -0.04 2.56 2.52 2jjpA1 MET 86 HE3 0.23 -0.02 -0.02 -0.04 2.10 2.25 2jjpA1 ILE 87 H 0.27 0.39 -0.08 -0.55 8.25 8.29 2jjpA1 ILE 87 HA 0.16 0.03 0.10 -0.75 4.18 3.72 2jjpA1 ILE 87 HB 0.05 0.04 -0.00 -0.04 1.89 1.94 2jjpA1 ILE 87 HG12 0.25 0.06 -0.00 -0.04 1.49 1.76 2jjpA1 ILE 87 HG13 0.00 -0.06 0.01 -0.04 1.21 1.12 2jjpA1 ILE 87 HG23 0.35 0.02 -0.01 -0.04 0.93 1.25 2jjpA1 ILE 87 HD13 -0.14 0.01 -0.07 -0.04 0.88 0.63 2jjpA1 HIS 88 H 0.37 0.04 -0.39 -0.55 8.41 7.88 2jjpA1 HIS 88 HA 0.07 0.17 0.62 -0.75 4.63 4.73 2jjpA1 HIS 88 HB2 -0.08 0.06 0.13 -0.04 3.26 3.34 2jjpA1 HIS 88 HB3 0.04 -0.05 0.04 -0.04 3.20 3.19 2jjpA1 HIS 88 HD2 0.04 -0.14 -0.10 -0.04 6.97 6.73 2jjpA1 HIS 88 HE1 -0.06 0.00 -0.05 -0.04 7.75 7.61 2jjpA1 GLU 89 H -0.14 0.55 -0.28 -0.55 8.60 8.19 2jjpA1 GLU 89 HA -0.25 0.49 0.86 -0.75 4.29 4.64 2jjpA1 GLU 89 HB2 -0.34 0.02 0.08 -0.04 2.09 1.81 2jjpA1 GLU 89 HB3 -0.17 -0.12 0.24 -0.04 1.99 1.90 2jjpA1 GLU 89 HG2 -0.25 0.16 0.15 -0.04 2.34 2.37 2jjpA1 GLU 89 HG3 -0.87 -0.03 -0.18 -0.04 2.34 1.21 2jjpA1 ILE 90 H 0.05 0.34 -0.30 -0.55 8.25 7.79 2jjpA1 ILE 90 HA 0.02 0.10 0.78 -0.75 4.18 4.33 2jjpA1 ILE 90 HB 0.14 0.04 -0.08 -0.04 1.89 1.95 2jjpA1 ILE 90 HG12 0.02 0.02 -0.18 -0.04 1.49 1.30 2jjpA1 ILE 90 HG13 -0.00 0.07 -0.63 -0.04 1.21 0.60 2jjpA1 ILE 90 HG23 0.08 -0.03 -0.27 -0.04 0.93 0.67 2jjpA1 ILE 90 HD13 0.03 -0.01 -0.33 -0.04 0.88 0.53 2jjpA1 ASP 91 H 0.04 0.15 0.10 -0.55 8.40 8.14 2jjpA1 ASP 91 HA 0.09 0.23 0.76 -0.75 4.63 4.95 2jjpA1 ASP 91 HB2 0.02 0.05 0.09 -0.04 2.71 2.83 2jjpA1 ASP 91 HB3 0.03 0.09 0.14 -0.04 2.70 2.93 2jjpA1 PRO 92 HA 0.06 -0.17 0.54 -0.51 4.44 4.36 2jjpA1 PRO 92 HB2 0.02 0.07 0.04 -0.04 2.28 2.37 2jjpA1 PRO 92 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 2jjpA1 PRO 92 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 2jjpA1 PRO 92 HG3 0.05 0.03 0.08 -0.04 2.03 2.15 2jjpA1 PRO 92 HD2 0.02 0.16 0.21 -0.04 3.68 4.03 2jjpA1 PRO 92 HD3 -0.04 0.21 0.16 -0.04 3.65 3.94 2jjpA1 PRO 93 HA 0.02 0.04 0.41 -0.51 4.44 4.40 2jjpA1 PRO 93 HB2 -0.00 0.04 0.05 -0.04 2.28 2.33 2jjpA1 PRO 93 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 2jjpA1 PRO 93 HG2 0.00 0.04 0.04 -0.04 2.03 2.07 2jjpA1 PRO 93 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 2jjpA1 PRO 93 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 2jjpA1 PRO 93 HD3 0.01 0.20 0.40 -0.04 3.65 4.22 2jjpA1 GLU 94 H 0.02 0.35 -0.03 -0.55 8.60 8.39 2jjpA1 GLU 94 HA -0.01 0.06 0.36 -0.75 4.29 3.95 2jjpA1 GLU 94 HB2 0.01 0.00 0.08 -0.04 2.09 2.13 2jjpA1 GLU 94 HB3 0.03 0.11 -0.01 -0.04 1.99 2.08 2jjpA1 GLU 94 HG2 -0.01 -0.08 -0.07 -0.04 2.34 2.14 2jjpA1 GLU 94 HG3 -0.01 0.02 0.01 -0.04 2.34 2.33 2jjpA1 HIS 95 H 0.11 0.58 -0.31 -0.55 8.41 8.25 2jjpA1 HIS 95 HA -0.02 0.05 0.36 -0.75 4.63 4.27 2jjpA1 HIS 95 HB2 0.02 0.28 -0.37 -0.04 3.26 3.16 2jjpA1 HIS 95 HB3 -0.05 -0.14 -0.31 -0.04 3.20 2.65 2jjpA1 HIS 95 HD2 -0.17 -0.09 -0.22 -0.04 6.97 6.45 2jjpA1 HIS 95 HE1 -0.14 0.01 -0.03 -0.04 7.75 7.55 2jjpA1 ARG 96 H 0.01 0.17 -0.43 -0.55 8.46 7.67 2jjpA1 ARG 96 HA -0.16 0.08 0.28 -0.75 4.34 3.79 2jjpA1 ARG 96 HB2 0.01 -0.08 0.13 -0.04 1.90 1.92 2jjpA1 ARG 96 HB3 -0.03 0.09 0.09 -0.04 1.80 1.91 2jjpA1 ARG 96 HG2 -0.04 0.01 0.07 -0.04 1.67 1.66 2jjpA1 ARG 96 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.65 2jjpA1 ARG 96 HD2 -0.03 0.02 -0.07 -0.04 3.22 3.10 2jjpA1 ARG 96 HD3 -0.04 -0.01 -0.07 -0.04 3.22 3.07 2jjpA1 ALA 97 H -0.06 0.28 -0.11 -0.55 8.40 7.96 2jjpA1 ALA 97 HA -0.07 0.06 0.41 -0.75 4.34 3.99 2jjpA1 ALA 97 HB3 -0.04 0.03 0.08 -0.04 1.41 1.43 2jjpA1 LEU 98 H -0.11 0.51 -0.16 -0.55 8.37 8.07 2jjpA1 LEU 98 HA -0.12 0.03 0.43 -0.75 4.35 3.93 2jjpA1 LEU 98 HB2 -0.08 0.17 0.10 -0.04 1.64 1.79 2jjpA1 LEU 98 HB3 -0.16 0.07 0.07 -0.04 1.64 1.59 2jjpA1 LEU 98 HG -0.17 -0.00 -0.06 -0.04 1.64 1.37 2jjpA1 LEU 98 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.78 2jjpA1 LEU 98 HD23 -0.01 -0.04 -0.12 -0.04 0.89 0.68 2jjpA1 ARG 99 H -0.33 0.77 -0.04 -0.55 8.46 8.31 2jjpA1 ARG 99 HA -0.22 -0.04 0.35 -0.75 4.34 3.67 2jjpA1 ARG 99 HB2 -0.61 0.04 0.11 -0.04 1.90 1.40 2jjpA1 ARG 99 HB3 -0.33 0.08 0.14 -0.04 1.80 1.65 2jjpA1 ARG 99 HG2 -0.10 -0.00 -0.06 -0.04 1.67 1.46 2jjpA1 ARG 99 HG3 -0.09 -0.10 -0.08 -0.04 1.67 1.36 2jjpA1 ARG 99 HD2 -0.05 -0.09 0.03 -0.04 3.22 3.07 2jjpA1 ARG 99 HD3 -0.05 0.14 0.03 -0.04 3.22 3.30 2jjpA1 LYS 100 H -0.14 0.47 -0.26 -0.55 8.42 7.94 2jjpA1 LYS 100 HA -0.06 0.00 0.42 -0.75 4.32 3.93 2jjpA1 LYS 100 HB2 -0.08 0.13 0.18 -0.04 1.87 2.06 2jjpA1 LYS 100 HB3 -0.05 -0.01 -0.05 -0.04 1.79 1.64 2jjpA1 LYS 100 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.36 2jjpA1 LYS 100 HG3 -0.05 -0.02 0.04 -0.04 1.46 1.39 2jjpA1 LYS 100 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.59 2jjpA1 LYS 100 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.57 2jjpA1 LYS 100 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.87 2jjpA1 LYS 100 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2jjpA1 VAL 101 H -0.11 0.41 -0.29 -0.55 8.24 7.71 2jjpA1 VAL 101 HA -0.06 -0.01 0.23 -0.75 4.13 3.54 2jjpA1 VAL 101 HB -0.12 0.06 0.14 -0.04 2.12 2.16 2jjpA1 VAL 101 HG13 -0.07 -0.04 -0.20 -0.04 0.97 0.62 2jjpA1 VAL 101 HG23 -0.06 0.02 -0.04 -0.04 0.95 0.83 2jjpA1 VAL 102 H -0.20 0.47 -0.05 -0.55 8.24 7.92 2jjpA1 VAL 102 HA -0.12 0.06 0.48 -0.75 4.13 3.79 2jjpA1 VAL 102 HB -0.43 -0.04 0.02 -0.04 2.12 1.62 2jjpA1 VAL 102 HG13 -0.96 0.00 0.01 -0.04 0.97 -0.02 2jjpA1 VAL 102 HG23 -0.33 0.07 0.08 -0.04 0.95 0.73 2jjpA1 SER 103 H -0.06 0.69 0.01 -0.55 8.46 8.55 2jjpA1 SER 103 HA 0.13 0.07 0.46 -0.75 4.49 4.39 2jjpA1 SER 103 HB2 0.01 0.03 0.14 -0.04 3.95 4.09 2jjpA1 SER 103 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 2jjpA1 SER 104 H -0.01 0.37 -0.56 -0.55 8.46 7.73 2jjpA1 SER 104 HA 0.02 0.00 0.41 -0.75 4.49 4.17 2jjpA1 SER 104 HB2 -0.00 -0.11 0.08 -0.04 3.95 3.88 2jjpA1 SER 104 HB3 -0.01 0.13 0.10 -0.04 3.93 4.11 2jjpA1 ALA 105 H 0.06 0.36 -0.20 -0.55 8.40 8.07 2jjpA1 ALA 105 HA 0.05 0.11 0.79 -0.75 4.34 4.54 2jjpA1 ALA 105 HB3 0.09 0.01 -0.09 -0.04 1.41 1.39 2jjpA1 PHE 106 H 0.22 0.61 -0.02 -0.55 8.34 8.60 2jjpA1 PHE 106 HA 0.05 0.02 0.61 -0.75 4.62 4.55 2jjpA1 PHE 106 HB2 0.14 -0.03 0.03 -0.04 3.15 3.25 2jjpA1 PHE 106 HB3 0.08 0.01 0.13 -0.04 3.06 3.24 2jjpA1 PHE 106 HD2 0.08 0.04 -0.03 -0.04 7.28 7.33 2jjpA1 PHE 106 HE2 0.04 0.05 -0.06 -0.04 7.38 7.37 2jjpA1 PHE 106 HZ 0.03 -0.08 -0.03 -0.04 7.32 7.20 2jjpA1 THR 107 H -0.11 0.19 0.09 -0.55 8.28 7.90 2jjpA1 THR 107 HA -0.01 0.35 0.59 -0.75 4.39 4.56 2jjpA1 THR 107 HB -0.03 -0.10 0.06 -0.04 4.32 4.21 2jjpA1 THR 107 HG23 0.01 0.05 -0.24 -0.04 1.22 1.00 2jjpA1 PRO 108 HA -0.07 0.08 0.46 -0.51 4.44 4.40 2jjpA1 PRO 108 HB2 -0.02 -0.05 0.12 -0.04 2.28 2.28 2jjpA1 PRO 108 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 2jjpA1 PRO 108 HG2 -0.01 0.06 0.11 -0.04 2.03 2.15 2jjpA1 PRO 108 HG3 -0.01 0.09 0.12 -0.04 2.03 2.19 2jjpA1 PRO 108 HD2 -0.02 0.10 0.22 -0.04 3.68 3.94 2jjpA1 PRO 108 HD3 -0.00 0.27 0.23 -0.04 3.65 4.11 2jjpA1 ARG 109 H -0.04 0.20 -0.07 -0.55 8.46 8.00 2jjpA1 ARG 109 HA -0.03 0.04 0.39 -0.75 4.34 3.98 2jjpA1 ARG 109 HB2 -0.03 0.05 0.00 -0.04 1.90 1.88 2jjpA1 ARG 109 HB3 -0.02 0.05 0.03 -0.04 1.80 1.82 2jjpA1 ARG 109 HG2 -0.01 0.06 0.03 -0.04 1.67 1.71 2jjpA1 ARG 109 HG3 -0.02 -0.02 0.07 -0.04 1.67 1.66 2jjpA1 ARG 109 HD2 -0.01 0.03 0.05 -0.04 3.22 3.25 2jjpA1 ARG 109 HD3 -0.02 -0.15 0.07 -0.04 3.22 3.08 2jjpA1 THR 110 H -0.08 0.12 -0.48 -0.55 8.28 7.29 2jjpA1 THR 110 HA -0.06 0.06 0.35 -0.75 4.39 3.99 2jjpA1 THR 110 HB -0.16 0.07 0.20 -0.04 4.32 4.39 2jjpA1 THR 110 HG23 -0.13 0.02 -0.05 -0.04 1.22 1.03 2jjpA1 ILE 111 H -0.17 0.46 -0.07 -0.55 8.25 7.91 2jjpA1 ILE 111 HA -0.13 0.05 0.55 -0.75 4.18 3.90 2jjpA1 ILE 111 HB -0.12 0.10 0.15 -0.04 1.89 1.98 2jjpA1 ILE 111 HG12 -0.44 0.19 -0.09 -0.04 1.49 1.12 2jjpA1 ILE 111 HG13 -0.28 -0.10 -0.05 -0.04 1.21 0.73 2jjpA1 ILE 111 HG23 -0.05 -0.05 -0.25 -0.04 0.93 0.54 2jjpA1 ILE 111 HD13 -0.65 -0.02 -0.13 -0.04 0.88 0.04 2jjpA1 SER 112 H -0.06 0.72 0.06 -0.55 8.46 8.63 2jjpA1 SER 112 HA -0.02 0.01 0.33 -0.75 4.49 4.05 2jjpA1 SER 112 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.91 2jjpA1 SER 112 HB3 -0.02 0.00 0.05 -0.04 3.93 3.92 2jjpA1 ASP 113 H -0.03 0.59 -0.15 -0.55 8.40 8.26 2jjpA1 ASP 113 HA -0.01 -0.00 0.46 -0.75 4.63 4.32 2jjpA1 ASP 113 HB2 -0.02 0.12 0.02 -0.04 2.71 2.79 2jjpA1 ASP 113 HB3 -0.01 -0.07 0.13 -0.04 2.70 2.70 2jjpA1 LEU 114 H -0.03 0.48 -0.65 -0.55 8.37 7.63 2jjpA1 LEU 114 HA -0.01 0.04 0.52 -0.75 4.35 4.15 2jjpA1 LEU 114 HB2 -0.02 0.24 0.14 -0.04 1.64 1.97 2jjpA1 LEU 114 HB3 -0.00 -0.16 0.10 -0.04 1.64 1.54 2jjpA1 LEU 114 HG -0.03 0.26 0.13 -0.04 1.64 1.95 2jjpA1 LEU 114 HD13 -0.03 -0.04 0.07 -0.04 0.93 0.89 2jjpA1 LEU 114 HD23 -0.00 -0.03 0.02 -0.04 0.89 0.84 2jjpA1 GLU 115 H -0.01 0.52 -0.28 -0.55 8.60 8.29 2jjpA1 GLU 115 HA 0.00 -0.02 0.21 -0.75 4.29 3.73 2jjpA1 GLU 115 HB2 0.00 0.08 0.16 -0.04 2.09 2.29 2jjpA1 GLU 115 HB3 0.00 0.04 0.11 -0.04 1.99 2.10 2jjpA1 GLU 115 HG2 0.01 -0.04 -0.15 -0.04 2.34 2.11 2jjpA1 GLU 115 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 2jjpA1 PRO 116 HA 0.00 0.04 0.44 -0.51 4.44 4.41 2jjpA1 PRO 116 HB2 -0.00 0.04 0.05 -0.04 2.28 2.32 2jjpA1 PRO 116 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 2jjpA1 PRO 116 HG2 -0.00 0.07 0.06 -0.04 2.03 2.12 2jjpA1 PRO 116 HG3 -0.00 0.01 0.05 -0.04 2.03 2.05 2jjpA1 PRO 116 HD2 -0.00 0.35 -0.11 -0.04 3.68 3.87 2jjpA1 PRO 116 HD3 -0.00 0.09 0.07 -0.04 3.65 3.76 2jjpA1 ARG 117 H -0.00 0.27 -0.15 -0.55 8.46 8.03 2jjpA1 ARG 117 HA -0.00 -0.00 0.52 -0.75 4.34 4.10 2jjpA1 ARG 117 HB2 -0.00 0.01 0.12 -0.04 1.90 1.99 2jjpA1 ARG 117 HB3 -0.00 0.13 0.13 -0.04 1.80 2.02 2jjpA1 ARG 117 HG2 0.00 0.04 0.00 -0.04 1.67 1.68 2jjpA1 ARG 117 HG3 -0.00 -0.02 -0.11 -0.04 1.67 1.50 2jjpA1 ARG 117 HD2 -0.00 -0.09 0.10 -0.04 3.22 3.19 2jjpA1 ARG 117 HD3 0.00 0.02 0.03 -0.04 3.22 3.22 2jjpA1 ILE 118 H 0.00 0.68 -0.06 -0.55 8.25 8.33 2jjpA1 ILE 118 HA 0.00 -0.01 0.42 -0.75 4.18 3.84 2jjpA1 ILE 118 HB 0.01 0.14 0.09 -0.04 1.89 2.08 2jjpA1 ILE 118 HG12 0.01 -0.07 -0.01 -0.04 1.49 1.38 2jjpA1 ILE 118 HG13 0.00 0.06 0.01 -0.04 1.21 1.24 2jjpA1 ILE 118 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 2jjpA1 ILE 118 HD13 0.01 -0.03 -0.20 -0.04 0.88 0.62 2jjpA1 ARG 119 H 0.00 0.53 -0.19 -0.55 8.46 8.25 2jjpA1 ARG 119 HA 0.01 0.02 0.43 -0.75 4.34 4.04 2jjpA1 ARG 119 HB2 0.01 0.04 0.10 -0.04 1.90 2.00 2jjpA1 ARG 119 HB3 0.00 0.07 0.11 -0.04 1.80 1.95 2jjpA1 ARG 119 HG2 -0.00 -0.02 -0.07 -0.04 1.67 1.54 2jjpA1 ARG 119 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 2jjpA1 ARG 119 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 2jjpA1 ARG 119 HD3 0.00 0.00 -0.03 -0.04 3.22 3.16 2jjpA1 ASP 120 H -0.00 0.62 -0.00 -0.55 8.40 8.47 2jjpA1 ASP 120 HA -0.01 0.00 0.46 -0.75 4.63 4.33 2jjpA1 ASP 120 HB2 -0.00 0.04 0.13 -0.04 2.71 2.84 2jjpA1 ASP 120 HB3 -0.00 0.04 0.23 -0.04 2.70 2.92 2jjpA1 VAL 121 H -0.00 0.58 0.03 -0.55 8.24 8.29 2jjpA1 VAL 121 HA -0.01 -0.00 0.48 -0.75 4.13 3.85 2jjpA1 VAL 121 HB -0.01 0.09 0.12 -0.04 2.12 2.28 2jjpA1 VAL 121 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 2jjpA1 VAL 121 HG23 -0.01 0.04 0.05 -0.04 0.95 1.00 2jjpA1 THR 122 H -0.00 0.55 -0.21 -0.55 8.28 8.07 2jjpA1 THR 122 HA 0.01 -0.02 0.35 -0.75 4.39 3.97 2jjpA1 THR 122 HB 0.01 0.09 0.13 -0.04 4.32 4.52 2jjpA1 THR 122 HG23 0.03 -0.02 -0.11 -0.04 1.22 1.09 2jjpA1 ARG 123 H -0.01 0.63 -0.15 -0.55 8.46 8.38 2jjpA1 ARG 123 HA -0.03 0.01 0.31 -0.75 4.34 3.87 2jjpA1 ARG 123 HB2 -0.02 0.11 0.16 -0.04 1.90 2.11 2jjpA1 ARG 123 HB3 -0.02 0.03 0.14 -0.04 1.80 1.91 2jjpA1 ARG 123 HG2 -0.04 -0.03 -0.07 -0.04 1.67 1.49 2jjpA1 ARG 123 HG3 -0.05 -0.01 0.05 -0.04 1.67 1.62 2jjpA1 ARG 123 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2jjpA1 ARG 123 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 2jjpA1 SER 124 H -0.02 0.59 -0.04 -0.55 8.46 8.45 2jjpA1 SER 124 HA -0.03 0.00 0.49 -0.75 4.49 4.20 2jjpA1 SER 124 HB2 -0.01 0.11 0.16 -0.04 3.95 4.17 2jjpA1 SER 124 HB3 -0.02 -0.04 -0.06 -0.04 3.93 3.78 2jjpA1 LEU 125 H -0.02 0.62 -0.11 -0.55 8.37 8.31 2jjpA1 LEU 125 HA -0.03 0.02 0.47 -0.75 4.35 4.05 2jjpA1 LEU 125 HB2 -0.01 0.02 0.14 -0.04 1.64 1.75 2jjpA1 LEU 125 HB3 -0.02 0.12 0.04 -0.04 1.64 1.74 2jjpA1 LEU 125 HG -0.01 0.17 0.08 -0.04 1.64 1.83 2jjpA1 LEU 125 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.89 2jjpA1 LEU 125 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 2jjpA1 LEU 126 H -0.03 0.58 -0.12 -0.55 8.37 8.25 2jjpA1 LEU 126 HA -0.10 -0.01 0.41 -0.75 4.35 3.90 2jjpA1 LEU 126 HB2 -0.06 0.13 0.06 -0.04 1.64 1.72 2jjpA1 LEU 126 HB3 -0.02 -0.05 0.00 -0.04 1.64 1.53 2jjpA1 LEU 126 HG 0.04 0.12 0.02 -0.04 1.64 1.78 2jjpA1 LEU 126 HD13 0.09 -0.01 -0.17 -0.04 0.93 0.80 2jjpA1 LEU 126 HD23 0.23 -0.03 -0.08 -0.04 0.89 0.97 2jjpA1 ALA 127 H -0.06 0.41 -0.27 -0.55 8.40 7.93 2jjpA1 ALA 127 HA -0.09 -0.00 0.36 -0.75 4.34 3.86 2jjpA1 ALA 127 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 2jjpA1 ASP 128 H -0.07 0.33 -0.64 -0.55 8.40 7.47 2jjpA1 ASP 128 HA -0.03 0.09 0.67 -0.75 4.63 4.60 2jjpA1 ASP 128 HB2 -0.05 0.14 0.04 -0.04 2.71 2.79 2jjpA1 ASP 128 HB3 -0.03 0.00 0.11 -0.04 2.70 2.74 2jjpA1 ALA 129 H -0.12 0.51 -0.20 -0.55 8.40 8.05 2jjpA1 ALA 129 HA -0.20 0.04 0.17 -0.75 4.34 3.59 2jjpA1 ALA 129 HB3 -0.92 0.01 0.03 -0.04 1.41 0.49 2jjpA1 GLY 130 H 0.01 0.13 -0.18 -0.55 8.43 7.84 2jjpA1 GLY 130 HA2 0.07 0.02 0.27 -0.51 4.01 3.86 2jjpA1 GLY 130 HA3 0.08 0.12 0.78 -0.51 4.01 4.48 2jjpA1 GLU 131 H 0.10 0.12 0.15 -0.55 8.60 8.43 2jjpA1 GLU 131 HA 0.14 0.24 0.84 -0.75 4.29 4.75 2jjpA1 GLU 131 HB2 0.04 -0.04 0.07 -0.04 2.09 2.12 2jjpA1 GLU 131 HB3 0.01 0.16 0.16 -0.04 1.99 2.28 2jjpA1 GLU 131 HG2 0.16 0.08 -0.17 -0.04 2.34 2.37 2jjpA1 GLU 131 HG3 0.11 -0.10 -0.28 -0.04 2.34 2.03 2jjpA1 SER 132 H 0.17 0.17 -0.08 -0.55 8.46 8.17 2jjpA1 SER 132 HA -0.18 0.31 0.97 -0.75 4.49 4.84 2jjpA1 SER 132 HB2 -0.05 0.07 -0.06 -0.04 3.95 3.87 2jjpA1 SER 132 HB3 0.01 -0.07 0.11 -0.04 3.93 3.93 2jjpA1 PHE 133 H -0.51 0.43 0.24 -0.55 8.34 7.95 2jjpA1 PHE 133 HA -0.03 0.14 0.80 -0.75 4.62 4.77 2jjpA1 PHE 133 HB2 -0.01 -0.05 0.04 -0.04 3.15 3.09 2jjpA1 PHE 133 HB3 -0.02 0.31 -0.25 -0.04 3.06 3.05 2jjpA1 PHE 133 HD2 -0.05 -0.04 -0.66 -0.04 7.28 6.48 2jjpA1 PHE 133 HE2 -0.27 0.03 -0.18 -0.04 7.38 6.92 2jjpA1 PHE 133 HZ -0.29 0.02 -0.12 -0.04 7.32 6.90 2jjpA1 ASP 134 H 0.16 0.21 0.14 -0.55 8.40 8.37 2jjpA1 ASP 134 HA -0.02 0.17 0.88 -0.75 4.63 4.90 2jjpA1 ASP 134 HB2 0.05 0.11 0.08 -0.04 2.71 2.92 2jjpA1 ASP 134 HB3 0.10 0.07 0.18 -0.04 2.70 3.01 2jjpA1 LEU 135 H -0.05 0.77 0.25 -0.55 8.37 8.80 2jjpA1 LEU 135 HA 0.30 0.11 0.36 -0.75 4.35 4.37 2jjpA1 LEU 135 HB2 -0.06 0.10 0.10 -0.04 1.64 1.74 2jjpA1 LEU 135 HB3 -0.01 0.00 0.09 -0.04 1.64 1.68 2jjpA1 LEU 135 HG 0.08 -0.14 -0.04 -0.04 1.64 1.49 2jjpA1 LEU 135 HD13 0.23 0.02 -0.03 -0.04 0.93 1.11 2jjpA1 LEU 135 HD23 0.06 0.01 -0.12 -0.04 0.89 0.80 2jjpA1 VAL 136 H -0.02 0.00 -0.22 -0.55 8.24 7.45 2jjpA1 VAL 136 HA -0.11 0.06 0.37 -0.75 4.13 3.70 2jjpA1 VAL 136 HB -0.21 -0.14 0.14 -0.04 2.12 1.87 2jjpA1 VAL 136 HG13 -0.75 0.09 -0.08 -0.04 0.97 0.19 2jjpA1 VAL 136 HG23 -0.25 0.07 -0.13 -0.04 0.95 0.60 2jjpA1 ASP 137 H 0.03 0.02 -0.10 -0.55 8.40 7.79 2jjpA1 ASP 137 HA 0.07 0.03 0.39 -0.75 4.63 4.37 2jjpA1 ASP 137 HB2 0.09 0.01 0.08 -0.04 2.71 2.85 2jjpA1 ASP 137 HB3 0.08 0.07 0.01 -0.04 2.70 2.81 2jjpA1 VAL 138 H 0.12 0.40 -0.25 -0.55 8.24 7.95 2jjpA1 VAL 138 HA 0.03 0.14 0.49 -0.75 4.13 4.04 2jjpA1 VAL 138 HB 0.16 -0.00 0.03 -0.04 2.12 2.27 2jjpA1 VAL 138 HG13 -0.23 0.01 -0.26 -0.04 0.97 0.45 2jjpA1 VAL 138 HG23 -0.02 -0.02 -0.02 -0.04 0.95 0.85 2jjpA1 LEU 139 H 0.08 0.30 -0.10 -0.55 8.37 8.10 2jjpA1 LEU 139 HA 0.02 0.20 0.92 -0.75 4.35 4.74 2jjpA1 LEU 139 HB2 0.06 0.03 -0.18 -0.04 1.64 1.51 2jjpA1 LEU 139 HB3 0.10 0.01 0.10 -0.04 1.64 1.82 2jjpA1 LEU 139 HG 0.04 -0.04 -0.26 -0.04 1.64 1.34 2jjpA1 LEU 139 HD13 0.03 0.01 0.02 -0.04 0.93 0.94 2jjpA1 LEU 139 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.87 2jjpA1 ALA 140 H 0.03 0.56 0.28 -0.55 8.40 8.73 2jjpA1 ALA 140 HA 0.00 0.02 0.06 -0.75 4.34 3.67 2jjpA1 ALA 140 HB3 -0.05 -0.02 0.04 -0.04 1.41 1.34 2jjpA1 PHE 141 H 0.07 0.58 -0.07 -0.55 8.34 8.36 2jjpA1 PHE 141 HA -0.08 0.10 0.84 -0.75 4.62 4.73 2jjpA1 PHE 141 HB2 -0.22 -0.05 0.04 -0.04 3.15 2.87 2jjpA1 PHE 141 HB3 -0.06 0.17 0.11 -0.04 3.06 3.24 2jjpA1 PHE 141 HD2 0.12 0.20 0.00 -0.04 7.28 7.56 2jjpA1 PHE 141 HE2 0.05 0.11 0.09 -0.04 7.38 7.59 2jjpA1 PHE 141 HZ 0.07 -0.02 0.06 -0.04 7.32 7.40 2jjpA1 PRO 142 HA -0.32 -0.04 0.28 -0.51 4.44 3.85 2jjpA1 PRO 142 HB2 -0.02 0.04 -0.05 -0.04 2.28 2.21 2jjpA1 PRO 142 HB3 0.02 -0.03 0.08 -0.04 2.02 2.06 2jjpA1 PRO 142 HG2 0.02 0.27 -0.16 -0.04 2.03 2.12 2jjpA1 PRO 142 HG3 0.09 0.18 0.01 -0.04 2.03 2.26 2jjpA1 PRO 142 HD2 0.07 -0.07 -0.58 -0.04 3.68 3.05 2jjpA1 PRO 142 HD3 0.24 0.09 0.00 -0.04 3.65 3.93 2jjpA1 LEU 143 H -0.06 0.60 -0.28 -0.55 8.37 8.09 2jjpA1 LEU 143 HA -0.05 0.03 0.43 -0.75 4.35 4.01 2jjpA1 LEU 143 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.60 2jjpA1 LEU 143 HB3 -0.02 0.21 0.04 -0.04 1.64 1.82 2jjpA1 LEU 143 HG -0.02 -0.03 -0.38 -0.04 1.64 1.17 2jjpA1 LEU 143 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 2jjpA1 LEU 143 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2jjpA1 PRO 144 HA -0.04 -0.02 0.53 -0.51 4.44 4.40 2jjpA1 PRO 144 HB2 -0.07 0.31 0.13 -0.04 2.28 2.61 2jjpA1 PRO 144 HB3 -0.02 -0.12 0.13 -0.04 2.02 1.96 2jjpA1 PRO 144 HG2 -0.16 0.16 0.17 -0.04 2.03 2.16 2jjpA1 PRO 144 HG3 -0.04 -0.13 0.05 -0.04 2.03 1.87 2jjpA1 PRO 144 HD2 -0.14 0.20 -0.32 -0.04 3.68 3.38 2jjpA1 PRO 144 HD3 -0.05 0.04 0.01 -0.04 3.65 3.61 2jjpA1 VAL 145 H -0.35 0.44 -0.17 -0.55 8.24 7.61 2jjpA1 VAL 145 HA -0.29 0.01 0.39 -0.75 4.13 3.49 2jjpA1 VAL 145 HB -0.51 0.07 0.11 -0.04 2.12 1.74 2jjpA1 VAL 145 HG13 -0.22 -0.02 -0.07 -0.04 0.97 0.62 2jjpA1 VAL 145 HG23 -1.32 0.02 0.05 -0.04 0.95 -0.35 2jjpA1 THR 146 H -0.14 0.60 -0.10 -0.55 8.28 8.08 2jjpA1 THR 146 HA -0.03 -0.02 0.44 -0.75 4.39 4.03 2jjpA1 THR 146 HB -0.05 0.21 0.20 -0.04 4.32 4.64 2jjpA1 THR 146 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.04 2jjpA1 ILE 147 H -0.04 0.47 -0.15 -0.55 8.25 7.98 2jjpA1 ILE 147 HA 0.00 0.04 0.43 -0.75 4.18 3.90 2jjpA1 ILE 147 HB -0.00 0.01 0.16 -0.04 1.89 2.01 2jjpA1 ILE 147 HG12 -0.02 0.37 0.10 -0.04 1.49 1.90 2jjpA1 ILE 147 HG13 -0.00 -0.07 -0.03 -0.04 1.21 1.07 2jjpA1 ILE 147 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 2jjpA1 ILE 147 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.70 2jjpA1 VAL 148 H 0.00 0.77 -0.00 -0.55 8.24 8.46 2jjpA1 VAL 148 HA 0.07 -0.01 0.35 -0.75 4.13 3.78 2jjpA1 VAL 148 HB 0.05 0.13 0.14 -0.04 2.12 2.40 2jjpA1 VAL 148 HG13 0.09 -0.00 -0.12 -0.04 0.97 0.90 2jjpA1 VAL 148 HG23 0.05 0.00 0.09 -0.04 0.95 1.06 2jjpA1 ALA 149 H 0.04 0.56 -0.12 -0.55 8.40 8.33 2jjpA1 ALA 149 HA 0.09 -0.04 0.45 -0.75 4.34 4.09 2jjpA1 ALA 149 HB3 0.07 0.05 0.04 -0.04 1.41 1.53 2jjpA1 GLU 150 H 0.03 0.49 -0.18 -0.55 8.60 8.39 2jjpA1 GLU 150 HA 0.03 0.08 0.46 -0.75 4.29 4.12 2jjpA1 GLU 150 HB2 0.02 0.13 0.18 -0.04 2.09 2.38 2jjpA1 GLU 150 HB3 0.02 -0.07 0.02 -0.04 1.99 1.91 2jjpA1 GLU 150 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 2jjpA1 GLU 150 HG3 0.02 0.13 0.11 -0.04 2.34 2.56 2jjpA1 LEU 151 H 0.04 0.59 -0.08 -0.55 8.37 8.37 2jjpA1 LEU 151 HA 0.03 0.07 0.66 -0.75 4.35 4.35 2jjpA1 LEU 151 HB2 0.04 0.02 0.12 -0.04 1.64 1.77 2jjpA1 LEU 151 HB3 0.07 0.09 0.21 -0.04 1.64 1.97 2jjpA1 LEU 151 HG 0.12 -0.06 -0.28 -0.04 1.64 1.38 2jjpA1 LEU 151 HD13 -0.00 0.00 0.00 -0.04 0.93 0.89 2jjpA1 LEU 151 HD23 0.20 -0.01 -0.03 -0.04 0.89 1.01 2jjpA1 LEU 152 H 0.07 0.70 -0.05 -0.55 8.37 8.55 2jjpA1 LEU 152 HA 0.08 -0.12 0.52 -0.75 4.35 4.08 2jjpA1 LEU 152 HB2 0.07 0.13 0.18 -0.04 1.64 1.98 2jjpA1 LEU 152 HB3 0.06 -0.08 0.06 -0.04 1.64 1.65 2jjpA1 LEU 152 HG 0.08 0.06 0.04 -0.04 1.64 1.79 2jjpA1 LEU 152 HD13 0.07 -0.02 -0.08 -0.04 0.93 0.87 2jjpA1 LEU 152 HD23 0.05 -0.03 -0.00 -0.04 0.89 0.87 2jjpA1 GLY 153 H 0.05 0.29 -0.48 -0.55 8.43 7.74 2jjpA1 GLY 153 HA2 0.03 0.08 0.29 -0.51 4.01 3.90 2jjpA1 GLY 153 HA3 0.03 -0.06 0.64 -0.51 4.01 4.11 2jjpA1 LEU 154 H 0.06 0.58 0.09 -0.55 8.37 8.55 2jjpA1 LEU 154 HA 0.05 0.13 0.76 -0.75 4.35 4.54 2jjpA1 LEU 154 HB2 0.10 -0.06 0.03 -0.04 1.64 1.68 2jjpA1 LEU 154 HB3 0.15 0.06 0.02 -0.04 1.64 1.83 2jjpA1 LEU 154 HG 0.07 -0.04 -0.17 -0.04 1.64 1.46 2jjpA1 LEU 154 HD13 0.15 -0.02 -0.04 -0.04 0.93 0.98 2jjpA1 LEU 154 HD23 0.05 0.01 -0.06 -0.04 0.89 0.85 2jjpA1 PRO 155 HA 0.04 0.10 0.47 -0.51 4.44 4.54 2jjpA1 PRO 155 HB2 0.05 0.14 -0.01 -0.04 2.28 2.42 2jjpA1 PRO 155 HB3 0.05 -0.01 0.10 -0.04 2.02 2.12 2jjpA1 PRO 155 HG2 0.15 -0.01 -0.03 -0.04 2.03 2.10 2jjpA1 PRO 155 HG3 0.12 0.01 0.04 -0.04 2.03 2.16 2jjpA1 PRO 155 HD2 0.12 0.03 0.21 -0.04 3.68 4.01 2jjpA1 PRO 155 HD3 0.06 0.17 0.16 -0.04 3.65 3.99 2jjpA1 PRO 156 HA 0.04 0.04 0.53 -0.51 4.44 4.54 2jjpA1 PRO 156 HB2 0.02 0.02 -0.03 -0.04 2.28 2.25 2jjpA1 PRO 156 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 2jjpA1 PRO 156 HG2 0.02 0.02 0.07 -0.04 2.03 2.09 2jjpA1 PRO 156 HG3 0.02 0.06 0.08 -0.04 2.03 2.14 2jjpA1 PRO 156 HD2 0.03 0.07 0.18 -0.04 3.68 3.91 2jjpA1 PRO 156 HD3 0.03 0.13 0.19 -0.04 3.65 3.96 2jjpA1 MET 157 H 0.04 0.11 0.14 -0.55 8.47 8.22 2jjpA1 MET 157 HA -0.03 0.17 0.70 -0.75 4.52 4.61 2jjpA1 MET 157 HB2 0.13 0.08 0.05 -0.04 2.15 2.36 2jjpA1 MET 157 HB3 -0.01 -0.17 0.13 -0.04 2.03 1.94 2jjpA1 MET 157 HG2 0.04 -0.02 -0.02 -0.04 2.63 2.58 2jjpA1 MET 157 HG3 0.06 0.16 -0.13 -0.04 2.56 2.60 2jjpA1 MET 157 HE3 0.46 -0.02 -0.02 -0.04 2.10 2.48 2jjpA1 ASP 158 H -0.15 0.08 0.17 -0.55 8.40 7.95 2jjpA1 ASP 158 HA 0.02 0.20 0.62 -0.75 4.63 4.72 2jjpA1 ASP 158 HB2 -0.06 0.05 0.07 -0.04 2.71 2.73 2jjpA1 ASP 158 HB3 -0.18 -0.06 0.07 -0.04 2.70 2.50 2jjpA1 HIS 159 H -0.05 -0.03 0.00 -0.55 8.41 7.78 2jjpA1 HIS 159 HA 0.13 0.08 0.42 -0.75 4.63 4.50 2jjpA1 HIS 159 HB2 0.30 0.03 0.08 -0.04 3.26 3.63 2jjpA1 HIS 159 HB3 0.28 -0.14 0.01 -0.04 3.20 3.30 2jjpA1 HIS 159 HD2 0.10 0.01 0.01 -0.04 6.97 7.05 2jjpA1 HIS 159 HE1 0.02 0.05 -0.03 -0.04 7.75 7.76 2jjpA1 GLU 160 H 0.21 0.14 0.03 -0.55 8.60 8.43 2jjpA1 GLU 160 HA 0.40 -0.14 0.45 -0.75 4.29 4.24 2jjpA1 GLU 160 HB2 0.28 0.30 -0.06 -0.04 2.09 2.56 2jjpA1 GLU 160 HB3 0.18 0.07 0.03 -0.04 1.99 2.22 2jjpA1 GLU 160 HG2 0.18 0.02 -0.05 -0.04 2.34 2.46 2jjpA1 GLU 160 HG3 0.46 -0.21 0.01 -0.04 2.34 2.56 2jjpA1 GLN 161 H -0.16 -0.11 0.07 -0.55 8.47 7.73 2jjpA1 GLN 161 HA -0.02 0.25 0.56 -0.75 4.36 4.39 2jjpA1 GLN 161 HB2 -0.07 -0.09 -0.03 -0.04 2.15 1.91 2jjpA1 GLN 161 HB3 -0.03 0.10 0.15 -0.04 2.02 2.20 2jjpA1 GLN 161 HG2 0.02 0.16 0.00 -0.04 2.40 2.54 2jjpA1 GLN 161 HG3 0.03 -0.23 -0.46 -0.04 2.39 1.70 2jjpA1 GLN 161 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.94 2jjpA1 GLN 161 HE22 0.03 0.03 -0.04 -0.04 7.69 7.67 2jjpA1 PHE 162 H -0.60 0.15 -0.02 -0.55 8.34 7.31 2jjpA1 PHE 162 HA -2.05 0.06 0.31 -0.75 4.62 2.19 2jjpA1 PHE 162 HB2 -0.42 -0.04 0.06 -0.04 3.15 2.71 2jjpA1 PHE 162 HB3 -0.35 0.20 0.40 -0.04 3.06 3.26 2jjpA1 PHE 162 HD2 -0.38 -0.02 -0.00 -0.04 7.28 6.83 2jjpA1 PHE 162 HE2 0.10 0.06 0.04 -0.04 7.38 7.54 2jjpA1 PHE 162 HZ 0.22 -0.00 -0.08 -0.04 7.32 7.41 2jjpA1 GLY 163 H -1.15 0.05 0.05 -0.55 8.43 6.83 2jjpA1 GLY 163 HA2 -0.00 0.03 0.34 -0.51 4.01 3.87 2jjpA1 GLY 163 HA3 -0.24 0.18 0.30 -0.51 4.01 3.74 2jjpA1 ASP 164 H -0.07 0.00 -0.05 -0.55 8.40 7.73 2jjpA1 ASP 164 HA -0.11 0.21 0.36 -0.75 4.63 4.34 2jjpA1 ASP 164 HB2 -0.04 0.10 -0.02 -0.04 2.71 2.71 2jjpA1 ASP 164 HB3 -0.04 0.08 0.04 -0.04 2.70 2.74 2jjpA1 TRP 165 H 0.11 0.02 -0.20 -0.55 7.97 7.35 2jjpA1 TRP 165 HA -0.08 0.20 0.62 -0.75 4.62 4.61 2jjpA1 TRP 165 HB2 -0.07 0.12 0.05 -0.04 3.23 3.30 2jjpA1 TRP 165 HB3 -0.10 -0.05 0.04 -0.04 3.23 3.09 2jjpA1 TRP 165 HD1 -0.06 -0.00 -0.30 -0.04 7.22 6.81 2jjpA1 TRP 165 HE1 -0.10 0.03 -0.13 -0.04 10.20 9.95 2jjpA1 TRP 165 HE3 0.00 -0.08 -0.01 -0.04 7.59 7.47 2jjpA1 TRP 165 HZ2 -0.34 0.03 -0.18 -0.04 7.44 6.91 2jjpA1 TRP 165 HZ3 0.08 0.01 -0.03 -0.04 7.13 7.15 2jjpA1 TRP 165 HH2 -0.72 0.08 -0.09 -0.04 7.19 6.41 2jjpA1 SER 166 H -0.95 -0.09 -0.18 -0.55 8.46 6.69 2jjpA1 SER 166 HA -0.47 0.10 0.56 -0.75 4.49 3.92 2jjpA1 SER 166 HB2 -0.33 0.07 -0.02 -0.04 3.95 3.63 2jjpA1 SER 166 HB3 -1.05 -0.02 0.05 -0.04 3.93 2.86 2jjpA1 GLY 167 H -0.35 1.21 0.00 -0.55 8.43 8.75 2jjpA1 GLY 167 HA2 -0.25 0.02 0.55 -0.51 4.01 3.82 2jjpA1 GLY 167 HA3 -0.27 0.16 0.28 -0.51 4.01 3.67 2jjpA1 ALA 168 H -0.09 0.39 -0.16 -0.55 8.40 8.00 2jjpA1 ALA 168 HA -0.02 0.04 0.39 -0.75 4.34 4.00 2jjpA1 ALA 168 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 2jjpA1 LEU 169 H -0.04 0.32 -0.47 -0.55 8.37 7.64 2jjpA1 LEU 169 HA 0.03 0.03 0.39 -0.75 4.35 4.04 2jjpA1 LEU 169 HB2 0.05 0.16 0.18 -0.04 1.64 2.00 2jjpA1 LEU 169 HB3 -0.04 0.11 0.10 -0.04 1.64 1.76 2jjpA1 LEU 169 HG 0.10 -0.05 -0.01 -0.04 1.64 1.64 2jjpA1 LEU 169 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.80 2jjpA1 LEU 169 HD23 0.09 -0.01 0.03 -0.04 0.89 0.96 2jjpA1 VAL 170 H -0.08 0.44 -0.15 -0.55 8.24 7.90 2jjpA1 VAL 170 HA -0.04 0.04 0.45 -0.75 4.13 3.83 2jjpA1 VAL 170 HB -0.14 0.17 0.17 -0.04 2.12 2.27 2jjpA1 VAL 170 HG13 -0.19 -0.04 -0.04 -0.04 0.97 0.66 2jjpA1 VAL 170 HG23 -0.15 -0.02 0.00 -0.04 0.95 0.75 2jjpA1 ASP 171 H -0.02 0.36 -0.48 -0.55 8.40 7.72 2jjpA1 ASP 171 HA 0.04 0.07 0.74 -0.75 4.63 4.72 2jjpA1 ASP 171 HB2 0.01 0.06 0.03 -0.04 2.71 2.78 2jjpA1 ASP 171 HB3 -0.00 -0.02 0.04 -0.04 2.70 2.68 2jjpA1 ILE 172 H 0.00 0.19 -0.59 -0.55 8.25 7.30 2jjpA1 ILE 172 HA 0.00 0.00 0.21 -0.75 4.18 3.64 2jjpA1 ILE 172 HB 0.00 0.35 0.12 -0.04 1.89 2.32 2jjpA1 ILE 172 HG12 0.00 -0.06 -0.11 -0.04 1.49 1.28 2jjpA1 ILE 172 HG13 0.00 -0.10 -0.02 -0.04 1.21 1.05 2jjpA1 ILE 172 HG23 -0.01 -0.03 -0.24 -0.04 0.93 0.62 2jjpA1 ILE 172 HD13 0.01 0.00 -0.16 -0.04 0.88 0.70 2jjpA1 GLN 173 H 0.00 0.08 0.12 -0.55 8.47 8.12 2jjpA1 GLN 173 HA 0.00 0.08 0.54 -0.75 4.36 4.23 2jjpA1 GLN 173 HB2 0.00 0.04 0.15 -0.04 2.15 2.30 2jjpA1 GLN 173 HB3 -0.00 -0.07 0.19 -0.04 2.02 2.11 2jjpA1 GLN 173 HG2 -0.00 0.00 -0.13 -0.04 2.40 2.23 2jjpA1 GLN 173 HG3 0.00 0.03 0.02 -0.04 2.39 2.40 2jjpA1 GLN 173 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 2jjpA1 GLN 173 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 2jjpA1 MET 174 H -0.01 0.35 0.24 -0.55 8.47 8.50 2jjpA1 MET 174 HA -0.03 -0.02 0.75 -0.75 4.52 4.46 2jjpA1 MET 174 HB2 -0.02 -0.01 -0.54 -0.04 2.15 1.54 2jjpA1 MET 174 HB3 -0.02 0.13 -0.12 -0.04 2.03 1.98 2jjpA1 MET 174 HG2 -0.06 -0.11 -0.18 -0.04 2.63 2.25 2jjpA1 MET 174 HG3 -0.03 0.01 -0.18 -0.04 2.56 2.31 2jjpA1 MET 174 HE3 -0.09 -0.01 -0.42 -0.04 2.10 1.54 2jjpA1 ASP 175 H -0.09 -0.03 0.09 -0.55 8.40 7.83 2jjpA1 ASP 175 HA -0.08 0.19 0.26 -0.75 4.63 4.25 2jjpA1 ASP 175 HB2 -0.02 0.06 -0.02 -0.04 2.71 2.69 2jjpA1 ASP 175 HB3 -0.08 -0.07 0.05 -0.04 2.70 2.57 2jjpA1 ASP 176 H -0.22 0.04 0.14 -0.55 8.40 7.82 2jjpA1 ASP 176 HA -0.92 0.22 0.76 -0.75 4.63 3.93 2jjpA1 ASP 176 HB2 -0.45 0.08 0.08 -0.04 2.71 2.38 2jjpA1 ASP 176 HB3 -0.15 -0.03 0.22 -0.04 2.70 2.70 2jjpA1 PRO 177 HA -0.07 0.10 0.35 -0.51 4.44 4.31 2jjpA1 PRO 177 HB2 -0.04 0.04 -0.07 -0.04 2.28 2.17 2jjpA1 PRO 177 HB3 -0.05 0.06 0.02 -0.04 2.02 2.01 2jjpA1 PRO 177 HG2 -0.04 0.03 -0.00 -0.04 2.03 1.98 2jjpA1 PRO 177 HG3 -0.07 0.10 -0.04 -0.04 2.03 1.98 2jjpA1 PRO 177 HD2 -0.14 0.03 0.17 -0.04 3.68 3.70 2jjpA1 PRO 177 HD3 -0.32 0.44 0.34 -0.04 3.65 4.08 2jjpA1 THR 178 H -0.06 0.04 -0.42 -0.55 8.28 7.29 2jjpA1 THR 178 HA -0.00 0.15 0.48 -0.75 4.39 4.26 2jjpA1 THR 178 HB 0.03 0.03 0.10 -0.04 4.32 4.44 2jjpA1 THR 178 HG23 0.05 0.04 0.01 -0.04 1.22 1.27 2jjpA1 ASP 179 H -0.04 0.34 -0.39 -0.55 8.40 7.76 2jjpA1 ASP 179 HA -0.00 0.08 0.43 -0.75 4.63 4.39 2jjpA1 ASP 179 HB2 -0.04 -0.00 0.17 -0.04 2.71 2.80 2jjpA1 ASP 179 HB3 -0.04 0.07 0.21 -0.04 2.70 2.90 2jjpA1 PRO 180 HA -0.01 0.10 0.43 -0.51 4.44 4.46 2jjpA1 PRO 180 HB2 -0.00 -0.02 0.04 -0.04 2.28 2.26 2jjpA1 PRO 180 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2jjpA1 PRO 180 HG2 0.00 0.02 0.11 -0.04 2.03 2.13 2jjpA1 PRO 180 HG3 0.00 0.13 0.14 -0.04 2.03 2.25 2jjpA1 PRO 180 HD2 0.00 0.01 0.24 -0.04 3.68 3.89 2jjpA1 PRO 180 HD3 0.00 0.38 0.39 -0.04 3.65 4.38 2jjpA1 ALA 181 H -0.00 0.13 -0.12 -0.55 8.40 7.86 2jjpA1 ALA 181 HA -0.00 0.06 0.49 -0.75 4.34 4.13 2jjpA1 ALA 181 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 2jjpA1 LEU 182 H -0.01 0.21 -0.21 -0.55 8.37 7.81 2jjpA1 LEU 182 HA -0.01 -0.01 0.32 -0.75 4.35 3.90 2jjpA1 LEU 182 HB2 -0.02 -0.02 0.09 -0.04 1.64 1.64 2jjpA1 LEU 182 HB3 -0.02 0.28 0.07 -0.04 1.64 1.93 2jjpA1 LEU 182 HG -0.01 -0.07 -0.31 -0.04 1.64 1.20 2jjpA1 LEU 182 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2jjpA1 LEU 182 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.74 2jjpA1 ALA 183 H -0.01 0.29 -0.27 -0.55 8.40 7.87 2jjpA1 ALA 183 HA -0.00 0.02 0.52 -0.75 4.34 4.13 2jjpA1 ALA 183 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 2jjpA1 GLU 184 H -0.00 0.62 -0.01 -0.55 8.60 8.66 2jjpA1 GLU 184 HA -0.00 -0.00 0.40 -0.75 4.29 3.93 2jjpA1 GLU 184 HB2 -0.00 -0.00 0.15 -0.04 2.09 2.20 2jjpA1 GLU 184 HB3 -0.00 0.03 0.12 -0.04 1.99 2.10 2jjpA1 GLU 184 HG2 0.00 0.00 -0.06 -0.04 2.34 2.24 2jjpA1 GLU 184 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.33 2jjpA1 ARG 185 H -0.00 0.35 -0.10 -0.55 8.46 8.16 2jjpA1 ARG 185 HA 0.00 0.02 0.47 -0.75 4.34 4.08 2jjpA1 ARG 185 HB2 -0.00 0.07 0.07 -0.04 1.90 2.00 2jjpA1 ARG 185 HB3 0.00 0.01 -0.02 -0.04 1.80 1.75 2jjpA1 ARG 185 HG2 -0.00 -0.03 -0.08 -0.04 1.67 1.51 2jjpA1 ARG 185 HG3 -0.00 0.04 -0.00 -0.04 1.67 1.66 2jjpA1 ARG 185 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 2jjpA1 ARG 185 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2jjpA1 ILE 186 H 0.01 0.57 -0.11 -0.55 8.25 8.17 2jjpA1 ILE 186 HA 0.02 0.04 0.59 -0.75 4.18 4.08 2jjpA1 ILE 186 HB 0.01 0.18 0.18 -0.04 1.89 2.22 2jjpA1 ILE 186 HG12 0.00 0.22 0.04 -0.04 1.49 1.71 2jjpA1 ILE 186 HG13 0.01 -0.03 0.00 -0.04 1.21 1.15 2jjpA1 ILE 186 HG23 0.03 -0.03 -0.16 -0.04 0.93 0.73 2jjpA1 ILE 186 HD13 0.01 -0.03 -0.01 -0.04 0.88 0.81 2jjpA1 ALA 187 H 0.01 0.63 0.02 -0.55 8.40 8.52 2jjpA1 ALA 187 HA 0.01 -0.05 0.42 -0.75 4.34 3.97 2jjpA1 ALA 187 HB3 0.00 0.01 0.12 -0.04 1.41 1.51 2jjpA1 ASP 188 H 0.00 0.68 -0.20 -0.55 8.40 8.35 2jjpA1 ASP 188 HA -0.00 -0.04 0.32 -0.75 4.63 4.15 2jjpA1 ASP 188 HB2 0.00 0.06 0.13 -0.04 2.71 2.86 2jjpA1 ASP 188 HB3 0.01 0.21 0.14 -0.04 2.70 3.01 2jjpA1 VAL 189 H 0.02 0.37 -0.23 -0.55 8.24 7.85 2jjpA1 VAL 189 HA 0.02 0.02 0.57 -0.75 4.13 3.98 2jjpA1 VAL 189 HB 0.07 0.13 0.17 -0.04 2.12 2.45 2jjpA1 VAL 189 HG13 0.23 -0.03 -0.08 -0.04 0.97 1.05 2jjpA1 VAL 189 HG23 0.05 0.04 -0.02 -0.04 0.95 0.97 2jjpA1 LEU 190 H 0.01 0.52 0.00 -0.55 8.37 8.35 2jjpA1 LEU 190 HA -0.10 0.01 0.31 -0.75 4.35 3.82 2jjpA1 LEU 190 HB2 0.01 0.09 0.05 -0.04 1.64 1.75 2jjpA1 LEU 190 HB3 -0.01 -0.08 -0.04 -0.04 1.64 1.47 2jjpA1 LEU 190 HG 0.07 0.09 0.02 -0.04 1.64 1.77 2jjpA1 LEU 190 HD13 0.06 -0.00 -0.07 -0.04 0.93 0.87 2jjpA1 LEU 190 HD23 0.09 -0.02 -0.08 -0.04 0.89 0.85 2jjpA1 ASN 191 H -0.03 0.62 -0.08 -0.55 8.53 8.50 2jjpA1 ASN 191 HA -0.03 -0.04 0.46 -0.75 4.76 4.40 2jjpA1 ASN 191 HB2 -0.01 0.00 0.10 -0.04 2.88 2.92 2jjpA1 ASN 191 HB3 -0.02 0.13 0.04 -0.04 2.79 2.90 2jjpA1 ASN 191 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.91 2jjpA1 ASN 191 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.66 2jjpA1 PRO 192 HA -0.04 0.06 0.64 -0.51 4.44 4.59 2jjpA1 PRO 192 HB2 -0.10 -0.00 -0.04 -0.04 2.28 2.10 2jjpA1 PRO 192 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 2jjpA1 PRO 192 HG2 -0.13 0.15 0.09 -0.04 2.03 2.10 2jjpA1 PRO 192 HG3 -0.05 0.06 0.08 -0.04 2.03 2.08 2jjpA1 PRO 192 HD2 -0.07 0.13 -0.38 -0.04 3.68 3.32 2jjpA1 PRO 192 HD3 -0.04 0.15 0.04 -0.04 3.65 3.76 2jjpA1 LEU 193 H -0.21 0.31 -0.25 -0.55 8.37 7.67 2jjpA1 LEU 193 HA -0.22 0.04 0.50 -0.75 4.35 3.92 2jjpA1 LEU 193 HB2 -0.70 0.03 0.10 -0.04 1.64 1.03 2jjpA1 LEU 193 HB3 -0.34 0.13 0.13 -0.04 1.64 1.52 2jjpA1 LEU 193 HG -0.31 -0.02 -0.04 -0.04 1.64 1.24 2jjpA1 LEU 193 HD13 -1.12 -0.01 -0.01 -0.04 0.93 -0.25 2jjpA1 LEU 193 HD23 -0.58 -0.00 -0.05 -0.04 0.89 0.22 2jjpA1 THR 194 H -0.09 0.81 0.09 -0.55 8.28 8.54 2jjpA1 THR 194 HA -0.02 0.06 0.38 -0.75 4.39 4.05 2jjpA1 THR 194 HB -0.02 0.07 0.02 -0.04 4.32 4.35 2jjpA1 THR 194 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.01 2jjpA1 ALA 195 H -0.02 0.39 -0.47 -0.55 8.40 7.75 2jjpA1 ALA 195 HA -0.01 0.02 0.46 -0.75 4.34 4.05 2jjpA1 ALA 195 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2jjpA1 TYR 196 H 0.09 0.55 0.01 -0.55 8.29 8.39 2jjpA1 TYR 196 HA -0.04 0.00 0.46 -0.75 4.56 4.23 2jjpA1 TYR 196 HB2 -0.07 0.00 0.15 -0.04 3.06 3.11 2jjpA1 TYR 196 HB3 -0.10 0.13 0.19 -0.04 2.98 3.16 2jjpA1 TYR 196 HD2 -0.06 0.02 -0.07 -0.04 7.15 7.01 2jjpA1 TYR 196 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 2jjpA1 LEU 197 H 0.03 0.41 -0.47 -0.55 8.37 7.80 2jjpA1 LEU 197 HA -0.16 0.06 0.56 -0.75 4.35 4.06 2jjpA1 LEU 197 HB2 0.00 0.11 0.10 -0.04 1.64 1.82 2jjpA1 LEU 197 HB3 -0.00 -0.04 -0.00 -0.04 1.64 1.55 2jjpA1 LEU 197 HG 0.18 -0.05 -0.11 -0.04 1.64 1.63 2jjpA1 LEU 197 HD13 0.02 0.03 -0.17 -0.04 0.93 0.77 2jjpA1 LEU 197 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 2jjpA1 LYS 198 H -0.04 0.51 -0.08 -0.55 8.42 8.26 2jjpA1 LYS 198 HA -0.03 0.01 0.54 -0.75 4.32 4.09 2jjpA1 LYS 198 HB2 -0.02 0.15 0.18 -0.04 1.87 2.15 2jjpA1 LYS 198 HB3 -0.03 0.10 0.15 -0.04 1.79 1.97 2jjpA1 LYS 198 HG2 -0.02 -0.05 -0.03 -0.04 1.46 1.31 2jjpA1 LYS 198 HG3 -0.01 0.02 -0.08 -0.04 1.46 1.35 2jjpA1 LYS 198 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 2jjpA1 LYS 198 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 2jjpA1 LYS 198 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.88 2jjpA1 LYS 198 HE3 -0.00 -0.10 -0.22 -0.04 2.99 2.62 2jjpA1 ALA 199 H -0.10 0.50 -0.23 -0.55 8.40 8.02 2jjpA1 ALA 199 HA -0.07 0.02 0.48 -0.75 4.34 4.02 2jjpA1 ALA 199 HB3 -0.12 0.03 0.08 -0.04 1.41 1.36 2jjpA1 ARG 200 H -0.25 0.36 -0.17 -0.55 8.46 7.86 2jjpA1 ARG 200 HA -0.14 0.04 0.52 -0.75 4.34 4.01 2jjpA1 ARG 200 HB2 -0.16 0.07 0.17 -0.04 1.90 1.94 2jjpA1 ARG 200 HB3 -0.10 0.00 0.02 -0.04 1.80 1.67 2jjpA1 ARG 200 HG2 -0.69 0.21 0.14 -0.04 1.67 1.28 2jjpA1 ARG 200 HG3 -0.36 -0.03 0.03 -0.04 1.67 1.27 2jjpA1 ARG 200 HD2 -0.20 -0.01 0.03 -0.04 3.22 2.99 2jjpA1 ARG 200 HD3 -0.12 0.03 0.05 -0.04 3.22 3.14 2jjpA1 CYS 201 H -0.06 0.77 -0.07 -0.55 8.50 8.59 2jjpA1 CYS 201 HA -0.01 0.01 0.40 -0.75 4.58 4.22 2jjpA1 CYS 201 HB2 -0.02 0.10 0.14 -0.04 2.97 3.15 2jjpA1 CYS 201 HB3 -0.00 -0.05 -0.03 -0.04 2.97 2.85 2jjpA1 ALA 202 H -0.04 0.45 -0.26 -0.55 8.40 8.00 2jjpA1 ALA 202 HA -0.02 0.02 0.51 -0.75 4.34 4.10 2jjpA1 ALA 202 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 2jjpA1 GLU 203 H -0.04 0.49 -0.17 -0.55 8.60 8.33 2jjpA1 GLU 203 HA -0.02 -0.00 0.43 -0.75 4.29 3.94 2jjpA1 GLU 203 HB2 -0.05 0.00 0.15 -0.04 2.09 2.15 2jjpA1 GLU 203 HB3 -0.04 0.10 0.11 -0.04 1.99 2.12 2jjpA1 GLU 203 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.33 2jjpA1 GLU 203 HG3 -0.02 -0.05 0.05 -0.04 2.34 2.27 2jjpA1 ARG 204 H -0.02 0.46 -0.15 -0.55 8.46 8.19 2jjpA1 ARG 204 HA -0.01 0.13 0.43 -0.75 4.34 4.14 2jjpA1 ARG 204 HB2 -0.00 0.09 -0.01 -0.04 1.90 1.93 2jjpA1 ARG 204 HB3 0.00 -0.10 -0.11 -0.04 1.80 1.56 2jjpA1 ARG 204 HG2 -0.01 0.15 -0.03 -0.04 1.67 1.75 2jjpA1 ARG 204 HG3 0.01 -0.15 -0.09 -0.04 1.67 1.39 2jjpA1 ARG 204 HD2 0.00 -0.16 0.06 -0.04 3.22 3.08 2jjpA1 ARG 204 HD3 -0.00 0.08 -0.08 -0.04 3.22 3.18 2jjpA1 ARG 205 H -0.01 0.58 -0.14 -0.55 8.46 8.34 2jjpA1 ARG 205 HA -0.00 0.03 0.42 -0.75 4.34 4.04 2jjpA1 ARG 205 HB2 -0.00 0.04 0.12 -0.04 1.90 2.01 2jjpA1 ARG 205 HB3 -0.01 0.05 0.10 -0.04 1.80 1.90 2jjpA1 ARG 205 HG2 -0.00 -0.01 -0.07 -0.04 1.67 1.55 2jjpA1 ARG 205 HG3 -0.00 0.04 0.04 -0.04 1.67 1.71 2jjpA1 ARG 205 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.13 2jjpA1 ARG 205 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.14 2jjpA1 ALA 206 H -0.01 0.34 -0.32 -0.55 8.40 7.87 2jjpA1 ALA 206 HA -0.01 -0.02 0.53 -0.75 4.34 4.09 2jjpA1 ALA 206 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2jjpA1 ASP 207 H -0.00 0.31 -0.29 -0.55 8.40 7.87 2jjpA1 ASP 207 HA -0.00 0.15 0.79 -0.75 4.63 4.81 2jjpA1 ASP 207 HB2 -0.00 -0.05 -0.22 -0.04 2.71 2.40 2jjpA1 ASP 207 HB3 -0.00 -0.04 0.14 -0.04 2.70 2.76 2jjpA1 PRO 208 HA 0.00 -0.06 0.37 -0.51 4.44 4.24 2jjpA1 PRO 208 HB2 0.00 -0.02 0.05 -0.04 2.28 2.27 2jjpA1 PRO 208 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 2jjpA1 PRO 208 HG2 0.00 -0.04 0.05 -0.04 2.03 2.01 2jjpA1 PRO 208 HG3 0.00 0.16 0.05 -0.04 2.03 2.20 2jjpA1 PRO 208 HD2 0.00 0.00 0.13 -0.04 3.68 3.77 2jjpA1 PRO 208 HD3 -0.00 0.23 -0.13 -0.04 3.65 3.71 2jjpA1 GLY 209 H 0.01 -0.00 0.19 -0.55 8.43 8.08 2jjpA1 GLY 209 HA2 0.01 0.21 0.79 -0.51 4.01 4.51 2jjpA1 GLY 209 HA3 0.01 -0.07 0.47 -0.51 4.01 3.90 2jjpA1 ASP 210 H 0.01 0.10 0.16 -0.55 8.40 8.13 2jjpA1 ASP 210 HA 0.01 0.29 0.93 -0.75 4.63 5.11 2jjpA1 ASP 210 HB2 0.01 -0.00 0.04 -0.04 2.71 2.71 2jjpA1 ASP 210 HB3 0.01 0.00 0.16 -0.04 2.70 2.83 2jjpA1 ASP 211 H 0.02 -0.06 0.04 -0.55 8.40 7.85 2jjpA1 ASP 211 HA 0.03 0.21 0.54 -0.75 4.63 4.65 2jjpA1 ASP 211 HB2 0.03 0.12 -0.20 -0.04 2.71 2.62 2jjpA1 ASP 211 HB3 0.02 0.02 0.13 -0.04 2.70 2.83 2jjpA1 LEU 212 H 0.06 0.78 0.30 -0.55 8.37 8.96 2jjpA1 LEU 212 HA 0.08 0.14 0.28 -0.75 4.35 4.10 2jjpA1 LEU 212 HB2 0.12 0.08 0.03 -0.04 1.64 1.83 2jjpA1 LEU 212 HB3 0.12 -0.04 -0.01 -0.04 1.64 1.67 2jjpA1 LEU 212 HG 0.21 -0.06 -0.16 -0.04 1.64 1.59 2jjpA1 LEU 212 HD13 0.24 -0.01 -0.14 -0.04 0.93 0.98 2jjpA1 LEU 212 HD23 0.40 -0.01 -0.09 -0.04 0.89 1.15 2jjpA1 ILE 213 H 0.06 0.37 -0.05 -0.55 8.25 8.07 2jjpA1 ILE 213 HA 0.07 0.04 0.51 -0.75 4.18 4.05 2jjpA1 ILE 213 HB 0.03 0.14 0.10 -0.04 1.89 2.12 2jjpA1 ILE 213 HG12 0.05 -0.05 0.02 -0.04 1.49 1.46 2jjpA1 ILE 213 HG13 0.05 -0.02 0.10 -0.04 1.21 1.30 2jjpA1 ILE 213 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 2jjpA1 ILE 213 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 2jjpA1 SER 214 H 0.03 0.16 -0.32 -0.55 8.46 7.79 2jjpA1 SER 214 HA 0.02 0.07 0.39 -0.75 4.49 4.22 2jjpA1 SER 214 HB2 0.02 0.19 -0.17 -0.04 3.95 3.95 2jjpA1 SER 214 HB3 0.01 0.17 -0.05 -0.04 3.93 4.02 2jjpA1 ARG 215 H 0.04 0.39 -0.26 -0.55 8.46 8.07 2jjpA1 ARG 215 HA 0.03 0.08 0.48 -0.75 4.34 4.17 2jjpA1 ARG 215 HB2 0.07 0.09 0.14 -0.04 1.90 2.16 2jjpA1 ARG 215 HB3 0.05 -0.04 0.07 -0.04 1.80 1.85 2jjpA1 ARG 215 HG2 0.03 -0.06 0.02 -0.04 1.67 1.61 2jjpA1 ARG 215 HG3 0.03 0.21 -0.14 -0.04 1.67 1.73 2jjpA1 ARG 215 HD2 0.02 0.09 0.00 -0.04 3.22 3.30 2jjpA1 ARG 215 HD3 0.05 -0.07 -0.02 -0.04 3.22 3.14 2jjpA1 LEU 216 H 0.07 0.48 -0.20 -0.55 8.37 8.17 2jjpA1 LEU 216 HA 0.04 0.03 0.43 -0.75 4.35 4.09 2jjpA1 LEU 216 HB2 0.08 0.07 0.19 -0.04 1.64 1.94 2jjpA1 LEU 216 HB3 0.08 -0.09 0.00 -0.04 1.64 1.59 2jjpA1 LEU 216 HG 0.15 0.33 0.06 -0.04 1.64 2.15 2jjpA1 LEU 216 HD13 0.26 -0.04 -0.05 -0.04 0.93 1.06 2jjpA1 LEU 216 HD23 0.14 -0.02 0.00 -0.04 0.89 0.97 2jjpA1 VAL 217 H 0.03 0.49 -0.14 -0.55 8.24 8.07 2jjpA1 VAL 217 HA 0.01 0.02 0.49 -0.75 4.13 3.90 2jjpA1 VAL 217 HB 0.01 0.08 0.08 -0.04 2.12 2.25 2jjpA1 VAL 217 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 2jjpA1 VAL 217 HG23 0.01 -0.00 0.01 -0.04 0.95 0.93 2jjpA1 LEU 218 H 0.01 0.38 -0.34 -0.55 8.37 7.88 2jjpA1 LEU 218 HA 0.00 0.08 0.70 -0.75 4.35 4.37 2jjpA1 LEU 218 HB2 0.01 0.12 0.11 -0.04 1.64 1.83 2jjpA1 LEU 218 HB3 0.00 -0.10 0.02 -0.04 1.64 1.52 2jjpA1 LEU 218 HG 0.01 0.07 0.01 -0.04 1.64 1.69 2jjpA1 LEU 218 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.85 2jjpA1 LEU 218 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2jjpA1 ALA 219 H 0.01 0.24 -0.33 -0.55 8.40 7.77 2jjpA1 ALA 219 HA -0.00 -0.06 0.35 -0.75 4.34 3.87 2jjpA1 ALA 219 HB3 -0.01 0.06 0.11 -0.04 1.41 1.53 2jjpA1 GLU 220 H -0.01 0.17 0.15 -0.55 8.60 8.37 2jjpA1 GLU 220 HA -0.02 0.32 0.54 -0.75 4.29 4.38 2jjpA1 GLU 220 HB2 -0.01 0.19 -0.22 -0.04 2.09 2.01 2jjpA1 GLU 220 HB3 -0.01 -0.09 0.04 -0.04 1.99 1.88 2jjpA1 GLU 220 HG2 -0.01 -0.29 -0.38 -0.04 2.34 1.61 2jjpA1 GLU 220 HG3 -0.02 0.11 -0.47 -0.04 2.34 1.93 2jjpA1 VAL 221 H -0.03 0.61 0.14 -0.55 8.24 8.41 2jjpA1 VAL 221 HA -0.02 0.15 0.93 -0.75 4.13 4.43 2jjpA1 VAL 221 HB -0.04 0.02 0.00 -0.04 2.12 2.06 2jjpA1 VAL 221 HG13 -0.02 -0.00 -0.03 -0.04 0.97 0.87 2jjpA1 VAL 221 HG23 -0.03 0.05 -0.24 -0.04 0.95 0.69 2jjpA1 ASP 222 H -0.02 0.19 0.10 -0.55 8.40 8.13 2jjpA1 ASP 222 HA -0.01 0.04 0.33 -0.75 4.63 4.23 2jjpA1 ASP 222 HB2 -0.02 0.09 0.12 -0.04 2.71 2.86 2jjpA1 ASP 222 HB3 -0.02 0.01 0.16 -0.04 2.70 2.81 2jjpA1 GLY 223 H -0.01 0.10 -0.33 -0.55 8.43 7.65 2jjpA1 GLY 223 HA2 -0.01 0.02 0.20 -0.51 4.01 3.70 2jjpA1 GLY 223 HA3 -0.01 0.06 0.20 -0.51 4.01 3.75 2jjpA1 ARG 224 H -0.02 0.46 -0.72 -0.55 8.46 7.62 2jjpA1 ARG 224 HA -0.02 0.03 0.62 -0.75 4.34 4.22 2jjpA1 ARG 224 HB2 -0.03 -0.01 0.03 -0.04 1.90 1.86 2jjpA1 ARG 224 HB3 -0.03 0.20 0.15 -0.04 1.80 2.07 2jjpA1 ARG 224 HG2 -0.04 -0.09 -0.12 -0.04 1.67 1.37 2jjpA1 ARG 224 HG3 -0.05 -0.01 -0.25 -0.04 1.67 1.33 2jjpA1 ARG 224 HD2 -0.03 0.14 -0.00 -0.04 3.22 3.30 2jjpA1 ARG 224 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 2jjpA1 ALA 225 H -0.02 0.20 0.23 -0.55 8.40 8.27 2jjpA1 ALA 225 HA -0.02 0.30 0.82 -0.75 4.34 4.68 2jjpA1 ALA 225 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 2jjpA1 LEU 226 H -0.02 0.37 0.11 -0.55 8.37 8.29 2jjpA1 LEU 226 HA -0.02 -0.01 0.72 -0.75 4.35 4.29 2jjpA1 LEU 226 HB2 -0.01 0.20 0.10 -0.04 1.64 1.89 2jjpA1 LEU 226 HB3 -0.00 -0.09 -0.07 -0.04 1.64 1.43 2jjpA1 LEU 226 HG -0.06 0.05 -0.07 -0.04 1.64 1.52 2jjpA1 LEU 226 HD13 -0.05 0.03 -0.09 -0.04 0.93 0.78 2jjpA1 LEU 226 HD23 -0.07 -0.03 -0.11 -0.04 0.89 0.63 2jjpA1 ASP 227 H -0.01 0.05 0.16 -0.55 8.40 8.05 2jjpA1 ASP 227 HA -0.00 0.28 0.70 -0.75 4.63 4.86 2jjpA1 ASP 227 HB2 -0.00 -0.08 0.21 -0.04 2.71 2.80 2jjpA1 ASP 227 HB3 -0.00 0.14 0.13 -0.04 2.70 2.93 2jjpA1 ASP 228 H -0.00 0.20 0.15 -0.55 8.40 8.20 2jjpA1 ASP 228 HA 0.01 0.15 0.34 -0.75 4.63 4.37 2jjpA1 ASP 228 HB2 -0.00 0.00 0.11 -0.04 2.71 2.77 2jjpA1 ASP 228 HB3 -0.01 -0.00 0.06 -0.04 2.70 2.71 2jjpA1 GLU 229 H 0.00 0.06 -0.17 -0.55 8.60 7.94 2jjpA1 GLU 229 HA 0.01 0.09 0.41 -0.75 4.29 4.05 2jjpA1 GLU 229 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 2jjpA1 GLU 229 HB3 0.00 -0.07 0.08 -0.04 1.99 1.95 2jjpA1 GLU 229 HG2 0.00 0.00 -0.00 -0.04 2.34 2.30 2jjpA1 GLU 229 HG3 0.01 0.07 -0.22 -0.04 2.34 2.16 2jjpA1 GLU 230 H 0.01 0.04 -0.28 -0.55 8.60 7.83 2jjpA1 GLU 230 HA 0.04 0.24 0.11 -0.75 4.29 3.93 2jjpA1 GLU 230 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 2jjpA1 GLU 230 HB3 0.00 0.04 -0.09 -0.04 1.99 1.90 2jjpA1 GLU 230 HG2 0.01 -0.10 -0.26 -0.04 2.34 1.95 2jjpA1 GLU 230 HG3 0.01 -0.04 -0.07 -0.04 2.34 2.20 2jjpA1 ALA 231 H 0.03 0.64 -0.14 -0.55 8.40 8.38 2jjpA1 ALA 231 HA 0.11 0.04 0.45 -0.75 4.34 4.18 2jjpA1 ALA 231 HB3 0.04 0.03 -0.04 -0.04 1.41 1.40 2jjpA1 ALA 232 H 0.03 0.59 -0.21 -0.55 8.40 8.27 2jjpA1 ALA 232 HA 0.03 0.01 0.38 -0.75 4.34 4.00 2jjpA1 ALA 232 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 2jjpA1 ASN 233 H 0.05 0.66 -0.00 -0.55 8.53 8.68 2jjpA1 ASN 233 HA 0.04 -0.04 0.47 -0.75 4.76 4.48 2jjpA1 ASN 233 HB2 0.07 0.13 0.19 -0.04 2.88 3.23 2jjpA1 ASN 233 HB3 0.08 -0.10 -0.23 -0.04 2.79 2.50 2jjpA1 ASN 233 HD21 0.02 -0.15 -0.04 -0.04 7.03 6.81 2jjpA1 ASN 233 HD22 0.03 0.64 -0.00 -0.04 7.74 8.37 2jjpA1 PHE 234 H 0.20 0.68 -0.10 -0.55 8.34 8.56 2jjpA1 PHE 234 HA 0.02 -0.02 0.51 -0.75 4.62 4.37 2jjpA1 PHE 234 HB2 0.01 0.13 0.23 -0.04 3.15 3.48 2jjpA1 PHE 234 HB3 -0.00 0.08 0.16 -0.04 3.06 3.26 2jjpA1 PHE 234 HD2 -0.00 0.03 0.02 -0.04 7.28 7.28 2jjpA1 PHE 234 HE2 -0.08 0.00 -0.02 -0.04 7.38 7.24 2jjpA1 PHE 234 HZ -0.27 0.01 -0.04 -0.04 7.32 6.99 2jjpA1 SER 235 H 0.09 0.66 -0.14 -0.55 8.46 8.53 2jjpA1 SER 235 HA -0.14 -0.01 0.48 -0.75 4.49 4.06 2jjpA1 SER 235 HB2 0.02 0.07 0.07 -0.04 3.95 4.07 2jjpA1 SER 235 HB3 0.02 -0.08 0.04 -0.04 3.93 3.87 2jjpA1 THR 236 H -0.01 0.52 -0.36 -0.55 8.28 7.88 2jjpA1 THR 236 HA 0.01 -0.01 0.41 -0.75 4.39 4.04 2jjpA1 THR 236 HB 0.01 0.24 0.20 -0.04 4.32 4.73 2jjpA1 THR 236 HG23 -0.01 -0.03 -0.12 -0.04 1.22 1.02 2jjpA1 ALA 237 H -0.05 0.53 0.00 -0.55 8.40 8.33 2jjpA1 ALA 237 HA -0.03 -0.01 0.48 -0.75 4.34 4.02 2jjpA1 ALA 237 HB3 -0.12 0.04 0.12 -0.04 1.41 1.41 2jjpA1 LEU 238 H -0.36 0.57 -0.16 -0.55 8.37 7.87 2jjpA1 LEU 238 HA -0.20 -0.05 0.42 -0.75 4.35 3.77 2jjpA1 LEU 238 HB2 -0.29 0.14 0.17 -0.04 1.64 1.63 2jjpA1 LEU 238 HB3 -0.10 -0.00 -0.07 -0.04 1.64 1.42 2jjpA1 LEU 238 HG -0.27 -0.04 -0.00 -0.04 1.64 1.29 2jjpA1 LEU 238 HD13 -0.71 -0.01 -0.01 -0.04 0.93 0.16 2jjpA1 LEU 238 HD23 -0.42 0.03 -0.07 -0.04 0.89 0.39 2jjpA1 LEU 239 H 0.00 0.54 -0.22 -0.55 8.37 8.14 2jjpA1 LEU 239 HA 0.18 0.01 0.43 -0.75 4.35 4.22 2jjpA1 LEU 239 HB2 0.11 0.16 0.12 -0.04 1.64 1.99 2jjpA1 LEU 239 HB3 0.18 0.05 0.09 -0.04 1.64 1.93 2jjpA1 LEU 239 HG 0.46 -0.08 -0.13 -0.04 1.64 1.86 2jjpA1 LEU 239 HD13 0.32 -0.00 -0.02 -0.04 0.93 1.18 2jjpA1 LEU 239 HD23 0.12 -0.00 -0.05 -0.04 0.89 0.92 2jjpA1 LEU 240 H 0.14 0.73 -0.01 -0.55 8.37 8.69 2jjpA1 LEU 240 HA 0.12 -0.05 0.49 -0.75 4.35 4.16 2jjpA1 LEU 240 HB2 0.05 0.18 0.21 -0.04 1.64 2.04 2jjpA1 LEU 240 HB3 0.07 0.00 -0.01 -0.04 1.64 1.67 2jjpA1 LEU 240 HG 0.28 0.09 0.03 -0.04 1.64 2.00 2jjpA1 LEU 240 HD13 0.10 -0.02 -0.17 -0.04 0.93 0.80 2jjpA1 LEU 240 HD23 0.48 -0.03 -0.05 -0.04 0.89 1.26 2jjpA1 ALA 241 H 0.02 0.77 -0.04 -0.55 8.40 8.60 2jjpA1 ALA 241 HA 0.07 -0.04 0.45 -0.75 4.34 4.07 2jjpA1 ALA 241 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 2jjpA1 GLY 242 H 0.10 0.59 -0.22 -0.55 8.43 8.35 2jjpA1 GLY 242 HA2 0.05 -0.07 0.41 -0.51 4.01 3.89 2jjpA1 GLY 242 HA3 0.07 0.09 0.27 -0.51 4.01 3.93 2jjpA1 HIS 243 H 0.20 0.46 -0.42 -0.55 8.41 8.11 2jjpA1 HIS 243 HA -0.06 0.13 0.81 -0.75 4.63 4.75 2jjpA1 HIS 243 HB2 -0.19 0.11 0.13 -0.04 3.26 3.27 2jjpA1 HIS 243 HB3 -0.15 -0.16 0.08 -0.04 3.20 2.93 2jjpA1 HIS 243 HD2 -0.22 -0.24 0.05 -0.04 6.97 6.51 2jjpA1 HIS 243 HE1 0.35 0.03 -0.04 -0.04 7.75 8.05 2jjpA1 ILE 244 H 0.11 0.26 -0.17 -0.55 8.25 7.91 2jjpA1 ILE 244 HA 0.20 0.19 0.94 -0.75 4.18 4.76 2jjpA1 ILE 244 HB 0.06 0.08 -0.06 -0.04 1.89 1.92 2jjpA1 ILE 244 HG12 -0.06 -0.01 -0.17 -0.04 1.49 1.21 2jjpA1 ILE 244 HG13 -0.08 0.00 -0.07 -0.04 1.21 1.02 2jjpA1 ILE 244 HG23 0.14 -0.01 -0.10 -0.04 0.93 0.92 2jjpA1 ILE 244 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.82 2jjpA1 THR 245 H 0.09 0.53 0.25 -0.55 8.28 8.61 2jjpA1 THR 245 HA -0.06 0.08 0.15 -0.75 4.39 3.81 2jjpA1 THR 245 HB 0.12 0.00 0.02 -0.04 4.32 4.42 2jjpA1 THR 245 HG23 0.28 0.02 0.11 -0.04 1.22 1.59 2jjpA1 THR 246 H 0.05 0.20 0.08 -0.55 8.28 8.06 2jjpA1 THR 246 HA 0.02 0.03 0.57 -0.75 4.39 4.25 2jjpA1 THR 246 HB 0.01 0.06 0.09 -0.04 4.32 4.45 2jjpA1 THR 246 HG23 0.01 0.03 -0.14 -0.04 1.22 1.08 2jjpA1 THR 247 H 0.03 0.07 -0.47 -0.55 8.28 7.36 2jjpA1 THR 247 HA -0.05 0.00 0.33 -0.75 4.39 3.92 2jjpA1 THR 247 HB 0.13 0.15 -0.06 -0.04 4.32 4.51 2jjpA1 THR 247 HG23 -0.36 -0.04 -0.21 -0.04 1.22 0.57 2jjpA1 VAL 248 H -0.02 0.47 -0.18 -0.55 8.24 7.96 2jjpA1 VAL 248 HA 0.01 0.05 0.59 -0.75 4.13 4.02 2jjpA1 VAL 248 HB -0.18 0.06 0.12 -0.04 2.12 2.08 2jjpA1 VAL 248 HG13 -0.11 -0.03 -0.16 -0.04 0.97 0.62 2jjpA1 VAL 248 HG23 -0.10 0.04 -0.07 -0.04 0.95 0.78 2jjpA1 LEU 249 H -0.05 0.64 0.14 -0.55 8.37 8.56 2jjpA1 LEU 249 HA -0.05 0.13 0.34 -0.75 4.35 4.02 2jjpA1 LEU 249 HB2 -0.04 0.04 0.12 -0.04 1.64 1.72 2jjpA1 LEU 249 HB3 0.00 -0.04 0.15 -0.04 1.64 1.71 2jjpA1 LEU 249 HG 0.00 -0.05 -0.23 -0.04 1.64 1.32 2jjpA1 LEU 249 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.83 2jjpA1 LEU 249 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 2jjpA1 LEU 250 H -0.01 0.63 -0.13 -0.55 8.37 8.32 2jjpA1 LEU 250 HA 0.01 0.01 0.31 -0.75 4.35 3.93 2jjpA1 LEU 250 HB2 0.02 0.02 0.08 -0.04 1.64 1.73 2jjpA1 LEU 250 HB3 0.01 0.06 0.03 -0.04 1.64 1.69 2jjpA1 LEU 250 HG 0.05 -0.05 -0.18 -0.04 1.64 1.42 2jjpA1 LEU 250 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.93 2jjpA1 LEU 250 HD23 0.05 -0.00 -0.11 -0.04 0.89 0.79 2jjpA1 GLY 251 H -0.02 0.35 -0.29 -0.55 8.43 7.92 2jjpA1 GLY 251 HA2 -0.01 -0.05 0.50 -0.51 4.01 3.94 2jjpA1 GLY 251 HA3 -0.03 0.11 0.26 -0.51 4.01 3.83 2jjpA1 ASN 252 H -0.02 0.50 -0.23 -0.55 8.53 8.23 2jjpA1 ASN 252 HA -0.01 -0.04 0.39 -0.75 4.76 4.35 2jjpA1 ASN 252 HB2 -0.02 0.10 0.18 -0.04 2.88 3.10 2jjpA1 ASN 252 HB3 0.00 -0.02 0.01 -0.04 2.79 2.74 2jjpA1 ASN 252 HD21 -0.02 0.57 0.05 -0.04 7.03 7.59 2jjpA1 ASN 252 HD22 -0.03 0.20 -0.05 -0.04 7.74 7.82 2jjpA1 ILE 253 H -0.02 0.63 -0.04 -0.55 8.25 8.27 2jjpA1 ILE 253 HA -0.09 0.02 0.44 -0.75 4.18 3.79 2jjpA1 ILE 253 HB -0.00 0.11 0.15 -0.04 1.89 2.11 2jjpA1 ILE 253 HG12 -0.03 -0.03 -0.04 -0.04 1.49 1.35 2jjpA1 ILE 253 HG13 -0.02 0.11 0.01 -0.04 1.21 1.27 2jjpA1 ILE 253 HG23 -0.08 -0.01 -0.21 -0.04 0.93 0.59 2jjpA1 ILE 253 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.73 2jjpA1 VAL 254 H 0.02 0.56 -0.12 -0.55 8.24 8.15 2jjpA1 VAL 254 HA 0.14 0.02 0.40 -0.75 4.13 3.94 2jjpA1 VAL 254 HB 0.07 0.04 0.11 -0.04 2.12 2.29 2jjpA1 VAL 254 HG13 0.19 -0.01 -0.19 -0.04 0.97 0.91 2jjpA1 VAL 254 HG23 0.22 0.03 -0.01 -0.04 0.95 1.15 2jjpA1 ARG 255 H 0.00 0.60 -0.10 -0.55 8.46 8.41 2jjpA1 ARG 255 HA 0.01 -0.06 0.45 -0.75 4.34 3.99 2jjpA1 ARG 255 HB2 -0.01 0.19 0.19 -0.04 1.90 2.23 2jjpA1 ARG 255 HB3 0.00 -0.00 -0.09 -0.04 1.80 1.67 2jjpA1 ARG 255 HG2 -0.01 -0.07 0.05 -0.04 1.67 1.60 2jjpA1 ARG 255 HG3 -0.02 0.02 0.04 -0.04 1.67 1.66 2jjpA1 ARG 255 HD2 0.03 -0.00 -0.04 -0.04 3.22 3.16 2jjpA1 ARG 255 HD3 -0.05 -0.08 -0.03 -0.04 3.22 3.01 2jjpA1 THR 256 H -0.10 0.64 -0.16 -0.55 8.28 8.12 2jjpA1 THR 256 HA -0.12 0.01 0.38 -0.75 4.39 3.90 2jjpA1 THR 256 HB -0.45 0.02 0.10 -0.04 4.32 3.95 2jjpA1 THR 256 HG23 -1.06 -0.02 -0.07 -0.04 1.22 0.04 2jjpA1 LEU 257 H -0.26 0.65 -0.02 -0.55 8.37 8.20 2jjpA1 LEU 257 HA -0.30 0.02 0.43 -0.75 4.35 3.75 2jjpA1 LEU 257 HB2 -0.52 0.12 0.14 -0.04 1.64 1.34 2jjpA1 LEU 257 HB3 -1.51 -0.07 0.00 -0.04 1.64 0.02 2jjpA1 LEU 257 HG -0.41 0.07 0.04 -0.04 1.64 1.30 2jjpA1 LEU 257 HD13 -0.89 -0.02 -0.09 -0.04 0.93 -0.12 2jjpA1 LEU 257 HD23 -0.33 -0.03 -0.05 -0.04 0.89 0.44 2jjpA1 ASP 258 H 0.07 0.57 -0.28 -0.55 8.40 8.21 2jjpA1 ASP 258 HA 0.33 0.01 0.47 -0.75 4.63 4.68 2jjpA1 ASP 258 HB2 0.18 0.11 0.15 -0.04 2.71 3.11 2jjpA1 ASP 258 HB3 0.06 0.18 0.14 -0.04 2.70 3.03 2jjpA1 GLU 259 H -0.05 0.37 -0.34 -0.55 8.60 8.03 2jjpA1 GLU 259 HA -0.12 0.04 0.78 -0.75 4.29 4.23 2jjpA1 GLU 259 HB2 -0.17 0.19 0.18 -0.04 2.09 2.25 2jjpA1 GLU 259 HB3 -0.41 -0.09 0.08 -0.04 1.99 1.53 2jjpA1 GLU 259 HG2 -0.06 -0.08 0.06 -0.04 2.34 2.21 2jjpA1 GLU 259 HG3 -0.04 0.06 0.00 -0.04 2.34 2.33 2jjpA1 HIS 260 H 0.00 0.37 -0.22 -0.55 8.41 8.02 2jjpA1 HIS 260 HA 0.06 0.12 0.80 -0.75 4.63 4.86 2jjpA1 HIS 260 HB2 0.21 -0.03 0.22 -0.04 3.26 3.62 2jjpA1 HIS 260 HB3 0.25 -0.08 0.17 -0.04 3.20 3.50 2jjpA1 HIS 260 HD2 0.11 -0.04 0.06 -0.04 6.97 7.05 2jjpA1 HIS 260 HE1 -0.16 -0.00 -0.01 -0.04 7.75 7.54 2jjpA1 PRO 261 HA 0.26 0.27 0.33 -0.51 4.44 4.79 2jjpA1 PRO 261 HB2 0.23 -0.05 0.04 -0.04 2.28 2.46 2jjpA1 PRO 261 HB3 0.29 0.10 0.11 -0.04 2.02 2.48 2jjpA1 PRO 261 HG2 0.08 -0.05 0.04 -0.04 2.03 2.06 2jjpA1 PRO 261 HG3 0.08 0.10 0.05 -0.04 2.03 2.21 2jjpA1 PRO 261 HD2 0.05 0.03 0.06 -0.04 3.68 3.78 2jjpA1 PRO 261 HD3 0.02 0.26 -0.35 -0.04 3.65 3.54 2jjpA1 ALA 262 H 0.06 0.17 -0.29 -0.55 8.40 7.79 2jjpA1 ALA 262 HA 0.04 0.04 0.37 -0.75 4.34 4.04 2jjpA1 ALA 262 HB3 -0.11 0.02 0.04 -0.04 1.41 1.32 2jjpA1 HIS 263 H 0.04 0.44 -0.43 -0.55 8.41 7.92 2jjpA1 HIS 263 HA 0.01 0.02 0.49 -0.75 4.63 4.40 2jjpA1 HIS 263 HB2 -0.13 0.17 0.07 -0.04 3.26 3.33 2jjpA1 HIS 263 HB3 -0.08 -0.04 0.03 -0.04 3.20 3.06 2jjpA1 HIS 263 HD2 0.17 0.19 0.10 -0.04 6.97 7.39 2jjpA1 HIS 263 HE1 -0.10 -0.05 -0.01 -0.04 7.75 7.54 2jjpA1 TRP 264 H 0.12 0.43 -0.06 -0.55 7.97 7.92 2jjpA1 TRP 264 HA 0.08 0.05 0.62 -0.75 4.62 4.61 2jjpA1 TRP 264 HB2 0.04 0.10 0.17 -0.04 3.23 3.50 2jjpA1 TRP 264 HB3 0.05 0.18 0.05 -0.04 3.23 3.47 2jjpA1 TRP 264 HD1 0.03 0.03 0.14 -0.04 7.22 7.38 2jjpA1 TRP 264 HE1 0.01 0.07 -0.19 -0.04 10.20 10.04 2jjpA1 TRP 264 HE3 0.06 0.09 0.06 -0.04 7.59 7.76 2jjpA1 TRP 264 HZ2 -0.01 0.11 0.05 -0.04 7.44 7.55 2jjpA1 TRP 264 HZ3 0.07 0.00 -0.10 -0.04 7.13 7.06 2jjpA1 TRP 264 HH2 0.03 -0.03 -0.05 -0.04 7.19 7.10 2jjpA1 ASP 265 H 0.22 0.25 -0.22 -0.55 8.40 8.10 2jjpA1 ASP 265 HA 0.14 0.10 0.40 -0.75 4.63 4.52 2jjpA1 ASP 265 HB2 0.07 0.12 0.10 -0.04 2.71 2.95 2jjpA1 ASP 265 HB3 0.07 -0.03 0.02 -0.04 2.70 2.72 2jjpA1 ALA 266 H 0.08 0.30 -0.13 -0.55 8.40 8.10 2jjpA1 ALA 266 HA 0.04 0.04 0.49 -0.75 4.34 4.16 2jjpA1 ALA 266 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2jjpA1 ALA 267 H 0.11 0.49 -0.27 -0.55 8.40 8.18 2jjpA1 ALA 267 HA 0.06 0.11 0.42 -0.75 4.34 4.17 2jjpA1 ALA 267 HB3 0.07 0.01 0.00 -0.04 1.41 1.46 2jjpA1 ALA 268 H 0.13 0.38 -0.23 -0.55 8.40 8.14 2jjpA1 ALA 268 HA 0.09 0.04 0.51 -0.75 4.34 4.23 2jjpA1 ALA 268 HB3 0.10 0.04 0.10 -0.04 1.41 1.62 2jjpA1 GLU 269 H 0.06 0.40 -0.21 -0.55 8.60 8.31 2jjpA1 GLU 269 HA 0.04 0.04 0.49 -0.75 4.29 4.10 2jjpA1 GLU 269 HB2 0.04 0.09 0.11 -0.04 2.09 2.29 2jjpA1 GLU 269 HB3 0.03 -0.08 -0.01 -0.04 1.99 1.88 2jjpA1 GLU 269 HG2 0.03 0.00 0.03 -0.04 2.34 2.36 2jjpA1 GLU 269 HG3 0.04 0.00 0.06 -0.04 2.34 2.40 2jjpA1 ASP 270 H 0.05 0.36 -0.33 -0.55 8.40 7.92 2jjpA1 ASP 270 HA 0.03 0.19 0.79 -0.75 4.63 4.88 2jjpA1 ASP 270 HB2 0.02 0.04 -0.09 -0.04 2.71 2.64 2jjpA1 ASP 270 HB3 0.03 0.02 0.21 -0.04 2.70 2.92 2jjpA1 PRO 271 HA 0.04 0.16 0.54 -0.51 4.44 4.68 2jjpA1 PRO 271 HB2 0.03 -0.05 0.03 -0.04 2.28 2.25 2jjpA1 PRO 271 HB3 0.04 0.00 0.15 -0.04 2.02 2.17 2jjpA1 PRO 271 HG2 0.03 -0.01 0.05 -0.04 2.03 2.06 2jjpA1 PRO 271 HG3 0.05 0.21 0.08 -0.04 2.03 2.33 2jjpA1 PRO 271 HD2 0.03 0.01 0.09 -0.04 3.68 3.76 2jjpA1 PRO 271 HD3 0.04 0.28 -0.36 -0.04 3.65 3.57 2jjpA1 GLY 272 H 0.02 0.09 -0.49 -0.55 8.43 7.51 2jjpA1 GLY 272 HA2 0.02 0.07 0.45 -0.51 4.01 4.04 2jjpA1 GLY 272 HA3 0.02 0.02 0.25 -0.51 4.01 3.78 2jjpA1 ARG 273 H 0.02 0.65 -0.17 -0.55 8.46 8.41 2jjpA1 ARG 273 HA 0.00 0.05 0.63 -0.75 4.34 4.27 2jjpA1 ARG 273 HB2 0.03 0.19 0.04 -0.04 1.90 2.12 2jjpA1 ARG 273 HB3 0.01 -0.09 -0.00 -0.04 1.80 1.68 2jjpA1 ARG 273 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.58 2jjpA1 ARG 273 HG3 0.02 -0.06 -0.01 -0.04 1.67 1.58 2jjpA1 ARG 273 HD2 0.03 0.21 0.02 -0.04 3.22 3.43 2jjpA1 ARG 273 HD3 0.05 -0.08 -0.15 -0.04 3.22 2.99 2jjpA1 ILE 274 H 0.02 0.52 -0.36 -0.55 8.25 7.88 2jjpA1 ILE 274 HA -0.00 -0.03 0.25 -0.75 4.18 3.64 2jjpA1 ILE 274 HB 0.03 0.23 0.22 -0.04 1.89 2.33 2jjpA1 ILE 274 HG12 0.03 -0.07 -0.02 -0.04 1.49 1.40 2jjpA1 ILE 274 HG13 0.04 -0.03 0.06 -0.04 1.21 1.24 2jjpA1 ILE 274 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.85 2jjpA1 ILE 274 HD13 0.06 0.01 0.04 -0.04 0.88 0.95 2jjpA1 PRO 275 HA 0.03 0.01 0.41 -0.51 4.44 4.39 2jjpA1 PRO 275 HB2 0.02 0.06 0.01 -0.04 2.28 2.33 2jjpA1 PRO 275 HB3 0.03 -0.00 0.05 -0.04 2.02 2.06 2jjpA1 PRO 275 HG2 0.02 0.05 0.06 -0.04 2.03 2.12 2jjpA1 PRO 275 HG3 0.03 0.01 0.06 -0.04 2.03 2.08 2jjpA1 PRO 275 HD2 0.02 0.36 -0.13 -0.04 3.68 3.88 2jjpA1 PRO 275 HD3 0.02 0.14 0.13 -0.04 3.65 3.89 2jjpA1 ALA 276 H -0.00 0.28 -0.38 -0.55 8.40 7.76 2jjpA1 ALA 276 HA -0.02 0.01 0.44 -0.75 4.34 4.02 2jjpA1 ALA 276 HB3 -0.04 0.09 0.06 -0.04 1.41 1.48 2jjpA1 ILE 277 H -0.04 0.45 -0.07 -0.55 8.25 8.04 2jjpA1 ILE 277 HA -0.09 -0.01 0.48 -0.75 4.18 3.81 2jjpA1 ILE 277 HB -0.04 0.14 0.14 -0.04 1.89 2.09 2jjpA1 ILE 277 HG12 -0.15 -0.05 -0.00 -0.04 1.49 1.25 2jjpA1 ILE 277 HG13 -0.08 0.06 -0.01 -0.04 1.21 1.13 2jjpA1 ILE 277 HG23 -0.06 -0.02 -0.12 -0.04 0.93 0.69 2jjpA1 ILE 277 HD13 -0.06 -0.01 -0.10 -0.04 0.88 0.67 2jjpA1 VAL 278 H 0.00 0.50 -0.14 -0.55 8.24 8.06 2jjpA1 VAL 278 HA 0.02 0.00 0.37 -0.75 4.13 3.76 2jjpA1 VAL 278 HB 0.05 0.13 0.12 -0.04 2.12 2.37 2jjpA1 VAL 278 HG13 0.06 -0.02 -0.11 -0.04 0.97 0.86 2jjpA1 VAL 278 HG23 0.02 0.04 -0.11 -0.04 0.95 0.86 2jjpA1 GLU 279 H 0.03 0.60 0.04 -0.55 8.60 8.73 2jjpA1 GLU 279 HA 0.05 -0.05 0.42 -0.75 4.29 3.95 2jjpA1 GLU 279 HB2 0.01 0.12 0.12 -0.04 2.09 2.30 2jjpA1 GLU 279 HB3 0.03 -0.01 -0.07 -0.04 1.99 1.90 2jjpA1 GLU 279 HG2 0.06 0.09 0.01 -0.04 2.34 2.46 2jjpA1 GLU 279 HG3 0.07 -0.02 -0.02 -0.04 2.34 2.32 2jjpA1 GLU 280 H -0.03 0.45 -0.45 -0.55 8.60 8.02 2jjpA1 GLU 280 HA -0.04 0.06 0.38 -0.75 4.29 3.93 2jjpA1 GLU 280 HB2 -0.24 0.09 0.04 -0.04 2.09 1.94 2jjpA1 GLU 280 HB3 -0.21 0.07 0.08 -0.04 1.99 1.89 2jjpA1 GLU 280 HG2 -1.00 -0.19 -0.43 -0.04 2.34 0.68 2jjpA1 GLU 280 HG3 -0.40 -0.00 -0.20 -0.04 2.34 1.70 2jjpA1 VAL 281 H 0.09 0.52 -0.05 -0.55 8.24 8.25 2jjpA1 VAL 281 HA 0.17 0.02 0.40 -0.75 4.13 3.97 2jjpA1 VAL 281 HB 0.02 0.04 0.10 -0.04 2.12 2.24 2jjpA1 VAL 281 HG13 -0.01 -0.00 -0.26 -0.04 0.97 0.66 2jjpA1 VAL 281 HG23 -0.05 0.04 0.02 -0.04 0.95 0.91 2jjpA1 LEU 282 H 0.02 0.51 -0.21 -0.55 8.37 8.14 2jjpA1 LEU 282 HA -0.06 0.03 0.28 -0.75 4.35 3.85 2jjpA1 LEU 282 HB2 -0.04 0.21 0.12 -0.04 1.64 1.89 2jjpA1 LEU 282 HB3 -0.15 -0.12 -0.12 -0.04 1.64 1.22 2jjpA1 LEU 282 HG -0.07 0.03 -0.03 -0.04 1.64 1.53 2jjpA1 LEU 282 HD13 -0.12 -0.04 -0.12 -0.04 0.93 0.61 2jjpA1 LEU 282 HD23 -0.33 -0.02 -0.04 -0.04 0.89 0.47 2jjpA1 ARG 283 H 0.02 0.39 -0.28 -0.55 8.46 8.03 2jjpA1 ARG 283 HA 0.01 -0.05 0.47 -0.75 4.34 4.01 2jjpA1 ARG 283 HB2 -0.03 -0.06 0.07 -0.04 1.90 1.84 2jjpA1 ARG 283 HB3 -0.01 0.13 0.07 -0.04 1.80 1.95 2jjpA1 ARG 283 HG2 -0.12 0.10 -0.17 -0.04 1.67 1.44 2jjpA1 ARG 283 HG3 -0.13 -0.14 0.04 -0.04 1.67 1.40 2jjpA1 ARG 283 HD2 -1.13 0.04 0.00 -0.04 3.22 2.09 2jjpA1 ARG 283 HD3 -0.30 -0.09 -0.01 -0.04 3.22 2.78 2jjpA1 TYR 284 H 0.19 0.41 -0.18 -0.55 8.29 8.15 2jjpA1 TYR 284 HA 0.02 0.08 0.37 -0.75 4.56 4.27 2jjpA1 TYR 284 HB2 0.14 0.10 0.10 -0.04 3.06 3.36 2jjpA1 TYR 284 HB3 0.07 -0.07 0.12 -0.04 2.98 3.06 2jjpA1 TYR 284 HD2 0.02 0.07 -0.15 -0.04 7.15 7.05 2jjpA1 TYR 284 HE2 0.06 0.06 -0.20 -0.04 6.85 6.73 2jjpA1 ARG 285 H 0.13 0.87 -0.08 -0.55 8.46 8.83 2jjpA1 ARG 285 HA 0.00 0.16 0.69 -0.75 4.34 4.44 2jjpA1 ARG 285 HB2 0.08 -0.05 0.06 -0.04 1.90 1.94 2jjpA1 ARG 285 HB3 0.03 -0.02 -0.01 -0.04 1.80 1.76 2jjpA1 ARG 285 HG2 0.01 -0.00 -0.04 -0.04 1.67 1.60 2jjpA1 ARG 285 HG3 0.05 0.04 -0.41 -0.04 1.67 1.31 2jjpA1 ARG 285 HD2 0.13 -0.01 -0.07 -0.04 3.22 3.23 2jjpA1 ARG 285 HD3 0.06 -0.04 -0.05 -0.04 3.22 3.14 2jjpA1 PRO 286 HA -0.06 0.10 0.45 -0.51 4.44 4.41 2jjpA1 PRO 286 HB2 0.01 -0.02 -0.23 -0.04 2.28 2.00 2jjpA1 PRO 286 HB3 -0.01 0.08 0.02 -0.04 2.02 2.08 2jjpA1 PRO 286 HG2 0.05 -0.13 -0.09 -0.04 2.03 1.81 2jjpA1 PRO 286 HG3 0.06 0.02 -0.16 -0.04 2.03 1.90 2jjpA1 PRO 286 HD2 0.02 0.05 -0.02 -0.04 3.68 3.69 2jjpA1 PRO 286 HD3 0.02 0.38 -0.36 -0.04 3.65 3.65 2jjpA1 PRO 287 HA -0.22 0.17 0.44 -0.51 4.44 4.31 2jjpA1 PRO 287 HB2 -0.54 -0.03 0.07 -0.04 2.28 1.74 2jjpA1 PRO 287 HB3 -0.44 -0.04 0.07 -0.04 2.02 1.56 2jjpA1 PRO 287 HG2 -0.14 -0.05 0.08 -0.04 2.03 1.88 2jjpA1 PRO 287 HG3 -0.13 0.05 0.05 -0.04 2.03 1.95 2jjpA1 PRO 287 HD2 -0.14 0.06 0.22 -0.04 3.68 3.78 2jjpA1 PRO 287 HD3 -0.10 0.30 0.28 -0.04 3.65 4.09 2jjpA1 PHE 288 H -0.08 0.15 -0.21 -0.55 8.34 7.64 2jjpA1 PHE 288 HA -0.07 0.27 1.01 -0.75 4.62 5.07 2jjpA1 PHE 288 HB2 -0.07 0.02 0.13 -0.04 3.15 3.19 2jjpA1 PHE 288 HB3 -0.08 0.09 0.03 -0.04 3.06 3.06 2jjpA1 PHE 288 HD2 -0.07 0.12 0.00 -0.04 7.28 7.29 2jjpA1 PHE 288 HE2 -0.06 -0.05 -0.07 -0.04 7.38 7.16 2jjpA1 PHE 288 HZ -0.06 -0.07 -0.08 -0.04 7.32 7.07 2jjpA1 PRO 289 HA 0.05 0.06 0.33 -0.51 4.44 4.38 2jjpA1 PRO 289 HB2 0.06 -0.09 -0.01 -0.04 2.28 2.19 2jjpA1 PRO 289 HB3 0.09 0.10 0.04 -0.04 2.02 2.21 2jjpA1 PRO 289 HG2 -0.14 0.03 -0.00 -0.04 2.03 1.88 2jjpA1 PRO 289 HG3 0.02 0.04 -0.13 -0.04 2.03 1.92 2jjpA1 PRO 289 HD2 0.03 0.36 0.34 -0.04 3.68 4.36 2jjpA1 PRO 289 HD3 -0.02 0.14 0.03 -0.04 3.65 3.77 2jjpA1 GLN 290 H -0.11 0.32 -0.12 -0.55 8.47 8.01 2jjpA1 GLN 290 HA -0.33 0.21 1.03 -0.75 4.36 4.52 2jjpA1 GLN 290 HB2 -0.36 0.02 -0.06 -0.04 2.15 1.70 2jjpA1 GLN 290 HB3 -0.60 -0.01 -0.09 -0.04 2.02 1.28 2jjpA1 GLN 290 HG2 -2.39 -0.02 -0.21 -0.04 2.40 -0.27 2jjpA1 GLN 290 HG3 -0.80 -0.08 -0.32 -0.04 2.39 1.15 2jjpA1 GLN 290 HE21 -0.00 -0.01 -0.09 -0.04 6.97 6.83 2jjpA1 GLN 290 HE22 -0.66 -0.03 -0.12 -0.04 7.69 6.84 2jjpA1 MET 291 H -0.15 0.48 0.34 -0.55 8.47 8.60 2jjpA1 MET 291 HA -0.12 0.16 0.76 -0.75 4.52 4.57 2jjpA1 MET 291 HB2 -0.06 -0.03 0.09 -0.04 2.15 2.11 2jjpA1 MET 291 HB3 -0.08 0.04 0.09 -0.04 2.03 2.04 2jjpA1 MET 291 HG2 -0.08 0.00 -0.00 -0.04 2.63 2.51 2jjpA1 MET 291 HG3 -0.07 0.00 -0.24 -0.04 2.56 2.21 2jjpA1 MET 291 HE3 0.02 0.04 -0.09 -0.04 2.10 2.02 2jjpA1 GLN 292 H -0.09 0.24 0.19 -0.55 8.47 8.27 2jjpA1 GLN 292 HA -0.08 0.30 1.13 -0.75 4.36 4.95 2jjpA1 GLN 292 HB2 -0.06 -0.01 0.05 -0.04 2.15 2.08 2jjpA1 GLN 292 HB3 -0.05 0.04 -0.06 -0.04 2.02 1.90 2jjpA1 GLN 292 HG2 -0.09 0.03 -0.21 -0.04 2.40 2.08 2jjpA1 GLN 292 HG3 -0.09 -0.02 -0.25 -0.04 2.39 1.98 2jjpA1 GLN 292 HE21 -0.04 -0.03 -0.09 -0.04 6.97 6.77 2jjpA1 GLN 292 HE22 -0.06 -0.00 -0.12 -0.04 7.69 7.47 2jjpA1 ARG 293 H -0.03 0.60 0.39 -0.55 8.46 8.87 2jjpA1 ARG 293 HA -0.01 0.29 0.75 -0.75 4.34 4.61 2jjpA1 ARG 293 HB2 0.04 -0.09 -0.13 -0.04 1.90 1.68 2jjpA1 ARG 293 HB3 0.13 0.00 -0.17 -0.04 1.80 1.73 2jjpA1 ARG 293 HG2 -0.06 -0.14 -0.61 -0.04 1.67 0.81 2jjpA1 ARG 293 HG3 -0.07 -0.02 -0.32 -0.04 1.67 1.22 2jjpA1 ARG 293 HD2 0.03 0.10 -0.45 -0.04 3.22 2.86 2jjpA1 ARG 293 HD3 -0.05 0.16 -0.09 -0.04 3.22 3.20 2jjpA1 THR 294 H 0.05 0.67 0.22 -0.55 8.28 8.67 2jjpA1 THR 294 HA 0.05 0.26 0.90 -0.75 4.39 4.84 2jjpA1 THR 294 HB -0.00 -0.01 -0.00 -0.04 4.32 4.26 2jjpA1 THR 294 HG23 -0.00 0.02 -0.21 -0.04 1.22 0.99 2jjpA1 THR 295 H 0.02 0.50 0.23 -0.55 8.28 8.48 2jjpA1 THR 295 HA -0.21 0.31 0.67 -0.75 4.39 4.40 2jjpA1 THR 295 HB -0.22 0.13 0.09 -0.04 4.32 4.29 2jjpA1 THR 295 HG23 -0.14 0.00 -0.08 -0.04 1.22 0.97 2jjpA1 THR 296 H -0.20 0.61 0.42 -0.55 8.28 8.57 2jjpA1 THR 296 HA -0.06 0.11 0.75 -0.75 4.39 4.43 2jjpA1 THR 296 HB -0.06 -0.09 0.19 -0.04 4.32 4.32 2jjpA1 THR 296 HG23 -0.06 0.04 -0.05 -0.04 1.22 1.11 2jjpA1 LYS 297 H -0.17 0.24 0.00 -0.55 8.42 7.94 2jjpA1 LYS 297 HA -0.08 0.03 0.54 -0.75 4.32 4.06 2jjpA1 LYS 297 HB2 -0.09 -0.01 0.08 -0.04 1.87 1.81 2jjpA1 LYS 297 HB3 -0.08 0.18 -0.14 -0.04 1.79 1.71 2jjpA1 LYS 297 HG2 -0.16 -0.06 -0.13 -0.04 1.46 1.06 2jjpA1 LYS 297 HG3 -0.16 0.09 -0.25 -0.04 1.46 1.10 2jjpA1 LYS 297 HD2 -0.07 -0.00 -0.06 -0.04 1.69 1.52 2jjpA1 LYS 297 HD3 -0.08 0.02 -0.13 -0.04 1.68 1.45 2jjpA1 LYS 297 HE2 -0.07 -0.04 -0.07 -0.04 2.99 2.78 2jjpA1 LYS 297 HE3 -0.12 -0.07 -0.11 -0.04 2.99 2.66 2jjpA1 ALA 298 H -0.08 0.08 0.12 -0.55 8.40 7.97 2jjpA1 ALA 298 HA -0.12 0.14 0.50 -0.75 4.34 4.11 2jjpA1 ALA 298 HB3 -0.06 -0.01 0.11 -0.04 1.41 1.40 2jjpA1 THR 299 H -0.17 0.81 0.39 -0.55 8.28 8.76 2jjpA1 THR 299 HA -0.10 0.10 0.76 -0.75 4.39 4.40 2jjpA1 THR 299 HB -0.27 0.07 -0.28 -0.04 4.32 3.80 2jjpA1 THR 299 HG23 -0.30 0.01 -0.16 -0.04 1.22 0.74 2jjpA1 GLU 300 H -0.03 0.22 0.15 -0.55 8.60 8.39 2jjpA1 GLU 300 HA -0.07 0.32 0.68 -0.75 4.29 4.46 2jjpA1 GLU 300 HB2 -0.01 -0.09 -0.31 -0.04 2.09 1.64 2jjpA1 GLU 300 HB3 -0.04 0.06 -0.25 -0.04 1.99 1.72 2jjpA1 GLU 300 HG2 -0.00 0.00 -0.05 -0.04 2.34 2.25 2jjpA1 GLU 300 HG3 -0.01 0.00 -0.16 -0.04 2.34 2.13 2jjpA1 VAL 301 H -0.01 0.75 0.17 -0.55 8.24 8.60 2jjpA1 VAL 301 HA 0.05 0.11 0.71 -0.75 4.13 4.25 2jjpA1 VAL 301 HB 0.04 0.06 0.04 -0.04 2.12 2.21 2jjpA1 VAL 301 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.86 2jjpA1 VAL 301 HG23 0.11 0.01 -0.23 -0.04 0.95 0.80 2jjpA1 ALA 302 H 0.04 0.18 0.05 -0.55 8.40 8.13 2jjpA1 ALA 302 HA 0.04 0.03 0.29 -0.75 4.34 3.94 2jjpA1 ALA 302 HB3 0.06 0.07 -0.03 -0.04 1.41 1.47 2jjpA1 GLY 303 H 0.03 0.00 -0.40 -0.55 8.43 7.52 2jjpA1 GLY 303 HA2 0.02 -0.03 0.17 -0.51 4.01 3.66 2jjpA1 GLY 303 HA3 0.03 0.13 0.52 -0.51 4.01 4.18 2jjpA1 VAL 304 H 0.04 0.47 -0.46 -0.55 8.24 7.74 2jjpA1 VAL 304 HA 0.07 0.18 0.70 -0.75 4.13 4.33 2jjpA1 VAL 304 HB 0.09 -0.05 0.10 -0.04 2.12 2.23 2jjpA1 VAL 304 HG13 0.27 0.04 -0.14 -0.04 0.97 1.09 2jjpA1 VAL 304 HG23 0.13 0.01 -0.05 -0.04 0.95 1.00 2jjpA1 PRO 305 HA -0.08 0.12 0.46 -0.51 4.44 4.42 2jjpA1 PRO 305 HB2 -0.03 0.01 -0.06 -0.04 2.28 2.16 2jjpA1 PRO 305 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.97 2jjpA1 PRO 305 HG2 0.07 0.02 0.09 -0.04 2.03 2.17 2jjpA1 PRO 305 HG3 0.04 0.02 0.07 -0.04 2.03 2.12 2jjpA1 PRO 305 HD2 0.11 0.09 0.19 -0.04 3.68 4.03 2jjpA1 PRO 305 HD3 0.05 0.25 0.27 -0.04 3.65 4.18 2jjpA1 ILE 306 H -0.22 0.92 0.42 -0.55 8.25 8.83 2jjpA1 ILE 306 HA -0.91 0.19 0.86 -0.75 4.18 3.56 2jjpA1 ILE 306 HB -0.34 -0.08 -0.04 -0.04 1.89 1.38 2jjpA1 ILE 306 HG12 -2.07 0.06 -0.15 -0.04 1.49 -0.71 2jjpA1 ILE 306 HG13 -0.53 0.05 -0.42 -0.04 1.21 0.26 2jjpA1 ILE 306 HG23 -0.69 0.04 -0.13 -0.04 0.93 0.10 2jjpA1 ILE 306 HD13 -0.22 -0.03 -0.17 -0.04 0.88 0.42 2jjpA1 PRO 307 HA -0.09 0.00 0.56 -0.51 4.44 4.41 2jjpA1 PRO 307 HB2 0.01 0.20 -0.03 -0.04 2.28 2.42 2jjpA1 PRO 307 HB3 0.01 -0.02 0.08 -0.04 2.02 2.05 2jjpA1 PRO 307 HG2 0.11 0.08 -0.02 -0.04 2.03 2.16 2jjpA1 PRO 307 HG3 0.17 0.03 0.03 -0.04 2.03 2.22 2jjpA1 PRO 307 HD2 -0.50 0.10 0.16 -0.04 3.68 3.40 2jjpA1 PRO 307 HD3 -0.08 0.19 0.10 -0.04 3.65 3.81 2jjpA1 ALA 308 H -0.05 0.05 0.06 -0.55 8.40 7.91 2jjpA1 ALA 308 HA -0.10 0.10 0.11 -0.75 4.34 3.69 2jjpA1 ALA 308 HB3 -0.05 -0.02 -0.08 -0.04 1.41 1.22 2jjpA1 ASP 309 H -0.05 0.43 0.03 -0.55 8.40 8.26 2jjpA1 ASP 309 HA -0.02 0.17 0.32 -0.75 4.63 4.35 2jjpA1 ASP 309 HB2 -0.00 0.16 -0.34 -0.04 2.71 2.49 2jjpA1 ASP 309 HB3 0.00 -0.03 0.12 -0.04 2.70 2.75 2jjpA1 VAL 310 H -0.00 0.10 -0.15 -0.55 8.24 7.63 2jjpA1 VAL 310 HA 0.07 0.17 0.89 -0.75 4.13 4.51 2jjpA1 VAL 310 HB 0.27 0.12 0.18 -0.04 2.12 2.65 2jjpA1 VAL 310 HG13 0.14 0.03 -0.13 -0.04 0.97 0.97 2jjpA1 VAL 310 HG23 -0.02 0.03 -0.15 -0.04 0.95 0.77 2jjpA1 MET 311 H 0.11 0.14 0.18 -0.55 8.47 8.36 2jjpA1 MET 311 HA 0.05 0.28 0.94 -0.75 4.52 5.04 2jjpA1 MET 311 HB2 0.04 -0.09 0.10 -0.04 2.15 2.15 2jjpA1 MET 311 HB3 0.01 0.00 0.04 -0.04 2.03 2.03 2jjpA1 MET 311 HG2 0.01 0.07 -0.07 -0.04 2.63 2.60 2jjpA1 MET 311 HG3 0.02 -0.03 -0.09 -0.04 2.56 2.42 2jjpA1 MET 311 HE3 0.01 -0.03 -0.20 -0.04 2.10 1.84 2jjpA1 VAL 312 H 0.04 0.84 0.37 -0.55 8.24 8.93 2jjpA1 VAL 312 HA 0.08 0.19 0.86 -0.75 4.13 4.51 2jjpA1 VAL 312 HB 0.05 -0.04 -0.05 -0.04 2.12 2.04 2jjpA1 VAL 312 HG13 -0.09 -0.02 -0.30 -0.04 0.97 0.52 2jjpA1 VAL 312 HG23 0.14 0.01 -0.32 -0.04 0.95 0.74 2jjpA1 ASN 313 H -0.09 0.92 0.38 -0.55 8.53 9.18 2jjpA1 ASN 313 HA -0.11 0.30 1.11 -0.75 4.76 5.31 2jjpA1 ASN 313 HB2 -0.14 -0.01 0.18 -0.04 2.88 2.88 2jjpA1 ASN 313 HB3 -0.18 -0.02 -0.05 -0.04 2.79 2.50 2jjpA1 ASN 313 HD21 -0.02 -0.03 -0.11 -0.04 7.03 6.83 2jjpA1 ASN 313 HD22 0.12 -0.01 -0.09 -0.04 7.74 7.72 2jjpA1 THR 314 H -0.11 0.73 0.32 -0.55 8.28 8.67 2jjpA1 THR 314 HA 0.05 0.15 1.02 -0.75 4.39 4.86 2jjpA1 THR 314 HB -0.01 -0.01 -0.07 -0.04 4.32 4.19 2jjpA1 THR 314 HG23 -0.12 0.01 -0.15 -0.04 1.22 0.92 2jjpA1 TRP 315 H 0.40 0.69 0.30 -0.55 7.97 8.81 2jjpA1 TRP 315 HA 0.13 0.23 0.74 -0.75 4.62 4.96 2jjpA1 TRP 315 HB2 0.25 0.12 0.29 -0.04 3.23 3.85 2jjpA1 TRP 315 HB3 0.27 -0.23 0.16 -0.04 3.23 3.40 2jjpA1 TRP 315 HD1 -0.08 0.04 -0.01 -0.04 7.22 7.14 2jjpA1 TRP 315 HE1 0.85 -0.01 -0.08 -0.04 10.20 10.93 2jjpA1 TRP 315 HE3 0.24 -0.08 -0.03 -0.04 7.59 7.68 2jjpA1 TRP 315 HZ2 0.36 -0.01 -0.07 -0.04 7.44 7.67 2jjpA1 TRP 315 HZ3 0.17 0.03 -0.08 -0.04 7.13 7.21 2jjpA1 TRP 315 HH2 0.14 0.05 -0.06 -0.04 7.19 7.27 2jjpA1 VAL 316 H 0.06 0.41 0.33 -0.55 8.24 8.50 2jjpA1 VAL 316 HA 0.14 -0.04 0.52 -0.75 4.13 4.00 2jjpA1 VAL 316 HB 0.06 0.15 0.03 -0.04 2.12 2.33 2jjpA1 VAL 316 HG13 0.08 -0.01 -0.23 -0.04 0.97 0.77 2jjpA1 VAL 316 HG23 0.04 0.01 -0.03 -0.04 0.95 0.92 2jjpA1 LEU 317 H 0.23 0.47 0.06 -0.55 8.37 8.59 2jjpA1 LEU 317 HA 0.14 0.19 0.42 -0.75 4.35 4.34 2jjpA1 LEU 317 HB2 0.19 0.03 0.12 -0.04 1.64 1.94 2jjpA1 LEU 317 HB3 0.47 -0.08 0.09 -0.04 1.64 2.08 2jjpA1 LEU 317 HG 0.19 -0.04 -0.26 -0.04 1.64 1.49 2jjpA1 LEU 317 HD13 0.05 0.02 0.03 -0.04 0.93 0.98 2jjpA1 LEU 317 HD23 0.25 -0.01 -0.06 -0.04 0.89 1.03 2jjpA1 SER 318 H 0.47 0.06 -0.23 -0.55 8.46 8.22 2jjpA1 SER 318 HA 0.15 0.03 0.45 -0.75 4.49 4.37 2jjpA1 SER 318 HB2 0.39 -0.11 0.14 -0.04 3.95 4.33 2jjpA1 SER 318 HB3 0.39 0.18 0.25 -0.04 3.93 4.71 2jjpA1 ALA 319 H 0.25 0.54 -0.04 -0.55 8.40 8.60 2jjpA1 ALA 319 HA 0.23 -0.16 0.37 -0.75 4.34 4.03 2jjpA1 ALA 319 HB3 0.23 0.01 0.03 -0.04 1.41 1.64 2jjpA1 ASN 320 H 0.18 0.45 -0.46 -0.55 8.53 8.16 2jjpA1 ASN 320 HA 0.23 -0.04 0.46 -0.75 4.76 4.65 2jjpA1 ASN 320 HB2 0.09 0.15 0.16 -0.04 2.88 3.23 2jjpA1 ASN 320 HB3 0.02 0.19 0.08 -0.04 2.79 3.03 2jjpA1 ASN 320 HD21 0.05 -0.24 -0.07 -0.04 7.03 6.73 2jjpA1 ASN 320 HD22 0.04 0.33 0.08 -0.04 7.74 8.14 2jjpA1 ARG 321 H 0.10 0.36 -0.18 -0.55 8.46 8.19 2jjpA1 ARG 321 HA 0.03 0.20 0.73 -0.75 4.34 4.55 2jjpA1 ARG 321 HB2 0.04 0.00 0.10 -0.04 1.90 2.00 2jjpA1 ARG 321 HB3 0.00 -0.15 0.11 -0.04 1.80 1.72 2jjpA1 ARG 321 HG2 0.01 0.24 0.03 -0.04 1.67 1.90 2jjpA1 ARG 321 HG3 -0.04 -0.13 -0.00 -0.04 1.67 1.45 2jjpA1 ARG 321 HD2 -0.07 -0.11 -0.14 -0.04 3.22 2.86 2jjpA1 ARG 321 HD3 -0.05 0.13 -0.28 -0.04 3.22 2.99 2jjpA1 ASP 322 H 0.14 0.36 -0.48 -0.55 8.40 7.87 2jjpA1 ASP 322 HA 0.05 0.03 0.48 -0.75 4.63 4.43 2jjpA1 ASP 322 HB2 0.12 0.17 0.13 -0.04 2.71 3.10 2jjpA1 ASP 322 HB3 0.10 0.15 0.29 -0.04 2.70 3.19 2jjpA1 SER 323 H 0.02 0.18 0.24 -0.55 8.46 8.36 2jjpA1 SER 323 HA 0.04 0.38 0.51 -0.75 4.49 4.66 2jjpA1 SER 323 HB2 0.01 -0.03 0.19 -0.04 3.95 4.08 2jjpA1 SER 323 HB3 0.02 0.03 0.19 -0.04 3.93 4.12 2jjpA1 ASP 324 H 0.00 0.00 -0.27 -0.55 8.40 7.59 2jjpA1 ASP 324 HA -0.02 0.13 0.56 -0.75 4.63 4.54 2jjpA1 ASP 324 HB2 0.01 -0.09 0.04 -0.04 2.71 2.63 2jjpA1 ASP 324 HB3 -0.00 0.01 0.08 -0.04 2.70 2.75 2jjpA1 ALA 325 H -0.11 0.39 -0.25 -0.55 8.40 7.88 2jjpA1 ALA 325 HA -0.38 0.08 0.79 -0.75 4.34 4.08 2jjpA1 ALA 325 HB3 -0.86 0.01 0.10 -0.04 1.41 0.62 2jjpA1 HIS 326 H -0.06 0.32 0.03 -0.55 8.41 8.16 2jjpA1 HIS 326 HA -0.05 0.09 0.73 -0.75 4.63 4.65 2jjpA1 HIS 326 HB2 -0.02 0.01 -0.15 -0.04 3.26 3.06 2jjpA1 HIS 326 HB3 -0.02 0.02 0.02 -0.04 3.20 3.17 2jjpA1 HIS 326 HD2 -0.06 0.08 -0.06 -0.04 6.97 6.88 2jjpA1 HIS 326 HE1 -0.01 -0.08 -0.01 -0.04 7.75 7.60 2jjpA1 ASP 327 H 0.06 0.12 0.09 -0.55 8.40 8.12 2jjpA1 ASP 327 HA 0.02 0.11 0.74 -0.75 4.63 4.76 2jjpA1 ASP 327 HB2 0.01 0.00 0.07 -0.04 2.71 2.75 2jjpA1 ASP 327 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 2jjpA1 ASP 328 H 0.02 0.08 0.17 -0.55 8.40 8.13 2jjpA1 ASP 328 HA 0.03 -0.02 0.37 -0.75 4.63 4.25 2jjpA1 ASP 328 HB2 0.02 0.00 -0.05 -0.04 2.71 2.63 2jjpA1 ASP 328 HB3 0.02 0.14 -0.03 -0.04 2.70 2.79 2jjpA1 PRO 329 HA 0.04 0.19 0.03 -0.51 4.44 4.18 2jjpA1 PRO 329 HB2 0.04 0.05 -0.15 -0.04 2.28 2.18 2jjpA1 PRO 329 HB3 0.09 0.07 -0.33 -0.04 2.02 1.81 2jjpA1 PRO 329 HG2 0.03 -0.01 0.01 -0.04 2.03 2.02 2jjpA1 PRO 329 HG3 0.04 -0.03 -0.14 -0.04 2.03 1.85 2jjpA1 PRO 329 HD2 0.03 -0.02 0.12 -0.04 3.68 3.78 2jjpA1 PRO 329 HD3 0.04 0.17 0.04 -0.04 3.65 3.85 2jjpA1 ASP 330 H 0.06 0.00 -0.20 -0.55 8.40 7.71 2jjpA1 ASP 330 HA 0.09 0.21 0.63 -0.75 4.63 4.80 2jjpA1 ASP 330 HB2 0.07 -0.06 -0.01 -0.04 2.71 2.67 2jjpA1 ASP 330 HB3 0.07 -0.02 0.10 -0.04 2.70 2.82 2jjpA1 ARG 331 H 0.09 0.44 -0.31 -0.55 8.46 8.14 2jjpA1 ARG 331 HA 0.13 0.02 0.72 -0.75 4.34 4.45 2jjpA1 ARG 331 HB2 0.05 -0.08 0.03 -0.04 1.90 1.85 2jjpA1 ARG 331 HB3 0.04 0.08 0.12 -0.04 1.80 2.01 2jjpA1 ARG 331 HG2 -0.01 0.03 -0.03 -0.04 1.67 1.61 2jjpA1 ARG 331 HG3 -0.05 -0.01 -0.51 -0.04 1.67 1.06 2jjpA1 ARG 331 HD2 -0.05 -0.02 -0.22 -0.04 3.22 2.89 2jjpA1 ARG 331 HD3 0.01 0.00 -0.09 -0.04 3.22 3.09 2jjpA1 PHE 332 H 0.01 0.13 0.11 -0.55 8.34 8.04 2jjpA1 PHE 332 HA -0.43 0.14 0.64 -0.75 4.62 4.22 2jjpA1 PHE 332 HB2 -1.38 0.06 0.05 -0.04 3.15 1.84 2jjpA1 PHE 332 HB3 -1.26 -0.04 0.14 -0.04 3.06 1.86 2jjpA1 PHE 332 HD2 -0.79 0.04 -0.09 -0.04 7.28 6.40 2jjpA1 PHE 332 HE2 -0.49 -0.03 -0.19 -0.04 7.38 6.63 2jjpA1 PHE 332 HZ -0.36 -0.02 -0.04 -0.04 7.32 6.86 2jjpA1 ASP 333 H -0.64 0.25 -0.01 -0.55 8.40 7.46 2jjpA1 ASP 333 HA -0.47 0.12 0.77 -0.75 4.63 4.29 2jjpA1 ASP 333 HB2 -0.15 0.06 -0.33 -0.04 2.71 2.25 2jjpA1 ASP 333 HB3 -0.17 0.15 -0.01 -0.04 2.70 2.62 2jjpA1 PRO 334 HA -0.32 0.19 0.49 -0.51 4.44 4.29 2jjpA1 PRO 334 HB2 -0.23 0.00 -0.10 -0.04 2.28 1.91 2jjpA1 PRO 334 HB3 -0.26 0.03 -0.27 -0.04 2.02 1.49 2jjpA1 PRO 334 HG2 -0.78 0.03 -0.01 -0.04 2.03 1.23 2jjpA1 PRO 334 HG3 -0.92 0.07 -0.02 -0.04 2.03 1.12 2jjpA1 PRO 334 HD2 -0.52 0.08 0.11 -0.04 3.68 3.31 2jjpA1 PRO 334 HD3 -1.48 0.18 -0.13 -0.04 3.65 2.18 2jjpA1 SER 335 H -0.15 0.09 -0.31 -0.55 8.46 7.54 2jjpA1 SER 335 HA -0.06 0.12 0.40 -0.75 4.49 4.19 2jjpA1 SER 335 HB2 -0.05 0.01 -0.02 -0.04 3.95 3.85 2jjpA1 SER 335 HB3 -0.03 -0.02 0.09 -0.04 3.93 3.93 2jjpA1 ARG 336 H -0.13 0.35 -0.64 -0.55 8.46 7.50 2jjpA1 ARG 336 HA -0.04 -0.03 0.47 -0.75 4.34 3.99 2jjpA1 ARG 336 HB2 -0.03 0.01 0.04 -0.04 1.90 1.89 2jjpA1 ARG 336 HB3 -0.08 -0.03 0.07 -0.04 1.80 1.72 2jjpA1 ARG 336 HG2 -0.12 0.25 0.14 -0.04 1.67 1.89 2jjpA1 ARG 336 HG3 -0.04 -0.08 0.08 -0.04 1.67 1.59 2jjpA1 ARG 336 HD2 -0.08 -0.05 0.00 -0.04 3.22 3.06 2jjpA1 ARG 336 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 2jjpA1 LYS 337 H -0.02 0.21 0.29 -0.55 8.42 8.34 2jjpA1 LYS 337 HA -0.00 0.03 0.49 -0.75 4.32 4.08 2jjpA1 LYS 337 HB2 -0.01 0.06 0.15 -0.04 1.87 2.04 2jjpA1 LYS 337 HB3 -0.00 -0.04 -0.01 -0.04 1.79 1.69 2jjpA1 LYS 337 HG2 0.01 -0.07 0.07 -0.04 1.46 1.43 2jjpA1 LYS 337 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 2jjpA1 LYS 337 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.60 2jjpA1 LYS 337 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 2jjpA1 LYS 337 HE2 0.00 -0.02 -0.14 -0.04 2.99 2.79 2jjpA1 LYS 337 HE3 0.01 0.02 -0.37 -0.04 2.99 2.60 2jjpA1 SER 338 H 0.01 0.14 0.13 -0.55 8.46 8.20 2jjpA1 SER 338 HA 0.02 0.19 0.76 -0.75 4.49 4.71 2jjpA1 SER 338 HB2 0.04 0.13 -0.12 -0.04 3.95 3.96 2jjpA1 SER 338 HB3 0.05 -0.17 -0.10 -0.04 3.93 3.66 2jjpA1 GLY 339 H 0.01 0.23 -0.01 -0.55 8.43 8.12 2jjpA1 GLY 339 HA2 0.01 0.03 0.57 -0.51 4.01 4.12 2jjpA1 GLY 339 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 2jjpA1 GLY 340 H 0.02 0.26 0.19 -0.55 8.43 8.35 2jjpA1 GLY 340 HA2 0.03 0.00 0.27 -0.51 4.01 3.80 2jjpA1 GLY 340 HA3 0.03 0.13 0.63 -0.51 4.01 4.29 2jjpA1 ALA 341 H 0.04 0.13 0.04 -0.55 8.40 8.07 2jjpA1 ALA 341 HA 0.08 0.10 0.43 -0.75 4.34 4.20 2jjpA1 ALA 341 HB3 0.06 0.00 0.12 -0.04 1.41 1.55 2jjpA1 ALA 342 H 0.11 0.39 0.29 -0.55 8.40 8.65 2jjpA1 ALA 342 HA 0.15 0.10 0.68 -0.75 4.34 4.51 2jjpA1 ALA 342 HB3 0.13 0.01 0.01 -0.04 1.41 1.51 2jjpA1 GLN 343 H 0.36 0.17 -0.01 -0.55 8.47 8.45 2jjpA1 GLN 343 HA 0.19 0.15 0.36 -0.75 4.36 4.31 2jjpA1 GLN 343 HB2 0.29 0.05 -0.02 -0.04 2.15 2.42 2jjpA1 GLN 343 HB3 0.58 -0.00 0.13 -0.04 2.02 2.68 2jjpA1 GLN 343 HG2 0.02 0.03 -0.07 -0.04 2.40 2.35 2jjpA1 GLN 343 HG3 -0.08 -0.20 -0.17 -0.04 2.39 1.90 2jjpA1 GLN 343 HE21 0.03 0.27 0.02 -0.04 6.97 7.24 2jjpA1 GLN 343 HE22 0.08 -0.08 -0.01 -0.04 7.69 7.64 2jjpA1 LEU 344 H 0.20 0.34 0.22 -0.55 8.37 8.58 2jjpA1 LEU 344 HA 0.20 0.24 0.31 -0.75 4.35 4.35 2jjpA1 LEU 344 HB2 0.20 0.05 0.08 -0.04 1.64 1.93 2jjpA1 LEU 344 HB3 0.17 0.06 0.03 -0.04 1.64 1.86 2jjpA1 LEU 344 HG 0.09 -0.02 -0.07 -0.04 1.64 1.60 2jjpA1 LEU 344 HD13 0.03 0.01 -0.13 -0.04 0.93 0.80 2jjpA1 LEU 344 HD23 0.10 0.01 -0.07 -0.04 0.89 0.89 2jjpA1 SER 345 H 0.02 0.08 -0.42 -0.55 8.46 7.59 2jjpA1 SER 345 HA -0.01 0.14 0.41 -0.75 4.49 4.27 2jjpA1 SER 345 HB2 -0.27 -0.08 -0.11 -0.04 3.95 3.44 2jjpA1 SER 345 HB3 -0.16 -0.05 0.08 -0.04 3.93 3.75 2jjpA1 PHE 346 H 0.01 0.54 -0.40 -0.55 8.34 7.94 2jjpA1 PHE 346 HA -0.13 0.14 0.90 -0.75 4.62 4.77 2jjpA1 PHE 346 HB2 -0.49 0.20 0.04 -0.04 3.15 2.86 2jjpA1 PHE 346 HB3 -0.82 -0.16 0.19 -0.04 3.06 2.23 2jjpA1 PHE 346 HD2 0.02 0.01 0.02 -0.04 7.28 7.29 2jjpA1 PHE 346 HE2 0.06 -0.02 -0.06 -0.04 7.38 7.33 2jjpA1 PHE 346 HZ 0.05 -0.01 -0.05 -0.04 7.32 7.27 2jjpA1 GLY 347 H 0.02 0.54 -0.28 -0.55 8.43 8.17 2jjpA1 GLY 347 HA2 0.06 0.07 0.19 -0.51 4.01 3.82 2jjpA1 GLY 347 HA3 0.01 0.05 0.30 -0.51 4.01 3.86 2jjpA1 HIS 348 H 0.18 0.25 -0.05 -0.55 8.41 8.24 2jjpA1 HIS 348 HA 0.31 0.06 0.64 -0.75 4.63 4.88 2jjpA1 HIS 348 HB2 0.13 0.12 -0.23 -0.04 3.26 3.23 2jjpA1 HIS 348 HB3 0.07 -0.03 -0.17 -0.04 3.20 3.02 2jjpA1 HIS 348 HD2 0.02 0.08 -0.11 -0.04 6.97 6.91 2jjpA1 HIS 348 HE1 0.04 -0.01 -0.05 -0.04 7.75 7.69 2jjpA1 GLY 349 H -0.08 0.17 0.11 -0.55 8.43 8.08 2jjpA1 GLY 349 HA2 -0.22 0.05 0.32 -0.51 4.01 3.65 2jjpA1 GLY 349 HA3 -0.12 0.28 0.84 -0.51 4.01 4.50 2jjpA1 VAL 350 H -0.04 0.24 0.20 -0.55 8.24 8.09 2jjpA1 VAL 350 HA 0.03 0.12 0.40 -0.75 4.13 3.92 2jjpA1 VAL 350 HB 0.05 0.01 0.09 -0.04 2.12 2.23 2jjpA1 VAL 350 HG13 -0.01 -0.00 0.07 -0.04 0.97 0.99 2jjpA1 VAL 350 HG23 -0.34 0.02 0.01 -0.04 0.95 0.60 2jjpA1 HIS 351 H 0.09 0.12 -0.33 -0.55 8.41 7.75 2jjpA1 HIS 351 HA 0.12 0.21 0.77 -0.75 4.63 4.97 2jjpA1 HIS 351 HB2 -0.02 0.03 0.01 -0.04 3.26 3.24 2jjpA1 HIS 351 HB3 0.02 -0.02 0.10 -0.04 3.20 3.26 2jjpA1 HIS 351 HD2 -0.15 0.02 -0.00 -0.04 6.97 6.79 2jjpA1 HIS 351 HE1 -0.18 0.26 0.15 -0.04 7.75 7.94 2jjpA1 PHE 352 H 0.25 0.28 -0.56 -0.55 8.34 7.75 2jjpA1 PHE 352 HA 0.11 0.05 0.21 -0.75 4.62 4.24 2jjpA1 PHE 352 HB2 0.05 0.10 -0.01 -0.04 3.15 3.26 2jjpA1 PHE 352 HB3 0.05 -0.02 -0.08 -0.04 3.06 2.97 2jjpA1 PHE 352 HD2 0.07 0.00 -0.36 -0.04 7.28 6.96 2jjpA1 PHE 352 HE2 0.06 -0.02 -0.12 -0.04 7.38 7.26 2jjpA1 PHE 352 HZ 0.20 -0.10 -0.03 -0.04 7.32 7.35 2jjpA1 CYS 353 H -0.53 0.67 0.26 -0.55 8.50 8.35 2jjpA1 CYS 353 HA -0.01 -0.01 0.33 -0.75 4.58 4.14 2jjpA1 CYS 353 HB2 -0.03 0.20 0.25 -0.04 2.97 3.35 2jjpA1 CYS 353 HB3 -0.42 -0.06 0.18 -0.04 2.97 2.63 2jjpA1 LEU 354 H 0.05 0.13 0.17 -0.55 8.37 8.17 2jjpA1 LEU 354 HA 0.14 0.19 0.50 -0.75 4.35 4.42 2jjpA1 LEU 354 HB2 0.10 0.10 0.11 -0.04 1.64 1.90 2jjpA1 LEU 354 HB3 0.01 -0.08 0.10 -0.04 1.64 1.63 2jjpA1 LEU 354 HG 0.08 -0.02 -0.05 -0.04 1.64 1.61 2jjpA1 LEU 354 HD13 0.15 0.03 0.07 -0.04 0.93 1.14 2jjpA1 LEU 354 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 2jjpA1 GLY 355 H 0.02 0.06 -0.12 -0.55 8.43 7.84 2jjpA1 GLY 355 HA2 0.34 0.19 0.52 -0.51 4.01 4.55 2jjpA1 GLY 355 HA3 0.10 0.02 0.27 -0.51 4.01 3.88 2jjpA1 ALA 356 H -0.12 0.33 -0.54 -0.55 8.40 7.53 2jjpA1 ALA 356 HA -0.62 -0.03 0.30 -0.75 4.34 3.24 2jjpA1 ALA 356 HB3 -0.71 0.04 0.02 -0.04 1.41 0.73 2jjpA1 PRO 357 HA 0.00 0.08 0.52 -0.51 4.44 4.53 2jjpA1 PRO 357 HB2 -0.00 0.03 -0.06 -0.04 2.28 2.21 2jjpA1 PRO 357 HB3 -0.00 0.02 0.03 -0.04 2.02 2.03 2jjpA1 PRO 357 HG2 0.03 0.11 0.01 -0.04 2.03 2.14 2jjpA1 PRO 357 HG3 0.01 0.03 -0.00 -0.04 2.03 2.03 2jjpA1 PRO 357 HD2 0.09 0.16 -0.16 -0.04 3.68 3.73 2jjpA1 PRO 357 HD3 0.00 0.15 -0.05 -0.04 3.65 3.71 2jjpA1 LEU 358 H 0.06 0.26 -0.18 -0.55 8.37 7.97 2jjpA1 LEU 358 HA 0.03 0.07 0.52 -0.75 4.35 4.21 2jjpA1 LEU 358 HB2 0.07 0.01 0.09 -0.04 1.64 1.78 2jjpA1 LEU 358 HB3 0.16 0.13 0.16 -0.04 1.64 2.04 2jjpA1 LEU 358 HG 0.09 -0.04 -0.17 -0.04 1.64 1.49 2jjpA1 LEU 358 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 2jjpA1 LEU 358 HD23 0.17 0.01 -0.02 -0.04 0.89 1.00 2jjpA1 ALA 359 H 0.08 0.55 -0.10 -0.55 8.40 8.38 2jjpA1 ALA 359 HA 0.10 -0.01 0.33 -0.75 4.34 4.00 2jjpA1 ALA 359 HB3 0.21 0.02 0.02 -0.04 1.41 1.62 2jjpA1 ARG 360 H 0.10 0.54 -0.22 -0.55 8.46 8.32 2jjpA1 ARG 360 HA 0.13 0.00 0.30 -0.75 4.34 4.02 2jjpA1 ARG 360 HB2 0.06 0.09 0.16 -0.04 1.90 2.18 2jjpA1 ARG 360 HB3 0.09 -0.04 0.03 -0.04 1.80 1.83 2jjpA1 ARG 360 HG2 0.26 -0.06 -0.01 -0.04 1.67 1.81 2jjpA1 ARG 360 HG3 0.14 0.36 0.12 -0.04 1.67 2.24 2jjpA1 ARG 360 HD2 0.06 -0.02 -0.11 -0.04 3.22 3.11 2jjpA1 ARG 360 HD3 0.11 -0.02 -0.03 -0.04 3.22 3.24 2jjpA1 LEU 361 H 0.05 0.52 -0.22 -0.55 8.37 8.17 2jjpA1 LEU 361 HA 0.03 0.01 0.45 -0.75 4.35 4.09 2jjpA1 LEU 361 HB2 0.02 0.02 0.10 -0.04 1.64 1.74 2jjpA1 LEU 361 HB3 0.02 0.11 0.17 -0.04 1.64 1.90 2jjpA1 LEU 361 HG 0.02 -0.02 -0.20 -0.04 1.64 1.40 2jjpA1 LEU 361 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 2jjpA1 LEU 361 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.74 2jjpA1 GLU 362 H 0.05 0.55 -0.13 -0.55 8.60 8.52 2jjpA1 GLU 362 HA 0.03 0.04 0.28 -0.75 4.29 3.88 2jjpA1 GLU 362 HB2 0.05 0.08 0.16 -0.04 2.09 2.33 2jjpA1 GLU 362 HB3 0.03 -0.04 -0.03 -0.04 1.99 1.91 2jjpA1 GLU 362 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.29 2jjpA1 GLU 362 HG3 0.03 0.03 0.01 -0.04 2.34 2.36 2jjpA1 ASN 363 H 0.06 0.61 -0.09 -0.55 8.53 8.56 2jjpA1 ASN 363 HA 0.05 0.03 0.49 -0.75 4.76 4.57 2jjpA1 ASN 363 HB2 0.07 0.15 0.07 -0.04 2.88 3.13 2jjpA1 ASN 363 HB3 0.04 -0.03 -0.03 -0.04 2.79 2.73 2jjpA1 ASN 363 HD21 0.06 -0.14 0.03 -0.04 7.03 6.94 2jjpA1 ASN 363 HD22 0.08 0.48 0.09 -0.04 7.74 8.35 2jjpA1 ARG 364 H 0.05 0.50 -0.23 -0.55 8.46 8.22 2jjpA1 ARG 364 HA 0.04 0.01 0.50 -0.75 4.34 4.13 2jjpA1 ARG 364 HB2 0.04 0.07 0.11 -0.04 1.90 2.07 2jjpA1 ARG 364 HB3 0.04 0.09 0.16 -0.04 1.80 2.05 2jjpA1 ARG 364 HG2 0.03 -0.00 -0.22 -0.04 1.67 1.44 2jjpA1 ARG 364 HG3 0.03 -0.06 0.00 -0.04 1.67 1.60 2jjpA1 ARG 364 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 2jjpA1 ARG 364 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 2jjpA1 VAL 365 H 0.04 0.60 -0.10 -0.55 8.24 8.23 2jjpA1 VAL 365 HA 0.03 0.02 0.32 -0.75 4.13 3.75 2jjpA1 VAL 365 HB 0.03 0.09 0.12 -0.04 2.12 2.31 2jjpA1 VAL 365 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.71 2jjpA1 VAL 365 HG23 0.02 0.01 0.03 -0.04 0.95 0.96 2jjpA1 ALA 366 H 0.04 0.65 -0.15 -0.55 8.40 8.40 2jjpA1 ALA 366 HA 0.06 0.00 0.36 -0.75 4.34 4.00 2jjpA1 ALA 366 HB3 0.06 0.00 0.06 -0.04 1.41 1.49 2jjpA1 LEU 367 H 0.07 0.50 -0.27 -0.55 8.37 8.13 2jjpA1 LEU 367 HA 0.16 -0.03 0.31 -0.75 4.35 4.04 2jjpA1 LEU 367 HB2 0.06 0.01 0.09 -0.04 1.64 1.76 2jjpA1 LEU 367 HB3 0.06 0.08 0.14 -0.04 1.64 1.87 2jjpA1 LEU 367 HG 0.10 0.01 -0.20 -0.04 1.64 1.51 2jjpA1 LEU 367 HD13 0.11 -0.02 -0.03 -0.04 0.93 0.94 2jjpA1 LEU 367 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.73 2jjpA1 GLU 368 H 0.07 0.63 -0.06 -0.55 8.60 8.70 2jjpA1 GLU 368 HA 0.08 -0.00 0.49 -0.75 4.29 4.10 2jjpA1 GLU 368 HB2 0.05 0.20 0.22 -0.04 2.09 2.51 2jjpA1 GLU 368 HB3 0.04 -0.04 -0.05 -0.04 1.99 1.91 2jjpA1 GLU 368 HG2 0.04 -0.04 0.05 -0.04 2.34 2.35 2jjpA1 GLU 368 HG3 0.05 -0.02 0.09 -0.04 2.34 2.43 2jjpA1 GLU 369 H 0.06 0.58 -0.24 -0.55 8.60 8.46 2jjpA1 GLU 369 HA 0.02 0.01 0.46 -0.75 4.29 4.02 2jjpA1 GLU 369 HB2 0.05 0.14 0.09 -0.04 2.09 2.33 2jjpA1 GLU 369 HB3 0.01 -0.04 -0.06 -0.04 1.99 1.86 2jjpA1 GLU 369 HG2 0.03 0.11 0.03 -0.04 2.34 2.46 2jjpA1 GLU 369 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26 2jjpA1 ILE 370 H 0.14 0.51 -0.08 -0.55 8.25 8.27 2jjpA1 ILE 370 HA 0.26 0.03 0.55 -0.75 4.18 4.26 2jjpA1 ILE 370 HB 0.28 0.13 0.14 -0.04 1.89 2.40 2jjpA1 ILE 370 HG12 0.29 -0.04 -0.03 -0.04 1.49 1.67 2jjpA1 ILE 370 HG13 0.18 0.18 0.00 -0.04 1.21 1.53 2jjpA1 ILE 370 HG23 0.29 -0.02 -0.22 -0.04 0.93 0.94 2jjpA1 ILE 370 HD13 0.20 -0.04 -0.12 -0.04 0.88 0.88 2jjpA1 ILE 371 H 0.21 0.63 -0.10 -0.55 8.25 8.44 2jjpA1 ILE 371 HA 0.16 -0.04 0.25 -0.75 4.18 3.80 2jjpA1 ILE 371 HB 0.16 0.11 0.11 -0.04 1.89 2.24 2jjpA1 ILE 371 HG12 0.63 0.07 -0.03 -0.04 1.49 2.11 2jjpA1 ILE 371 HG13 0.49 -0.06 -0.02 -0.04 1.21 1.58 2jjpA1 ILE 371 HG23 0.17 0.02 -0.08 -0.04 0.93 0.99 2jjpA1 ILE 371 HD13 0.21 -0.03 -0.14 -0.04 0.88 0.88 2jjpA1 ALA 372 H 0.05 0.43 -0.21 -0.55 8.40 8.13 2jjpA1 ALA 372 HA 0.01 0.02 0.27 -0.75 4.34 3.89 2jjpA1 ALA 372 HB3 -0.01 0.00 0.07 -0.04 1.41 1.44 2jjpA1 ARG 373 H -0.11 0.35 -0.26 -0.55 8.46 7.89 2jjpA1 ARG 373 HA -0.20 0.08 0.68 -0.75 4.34 4.14 2jjpA1 ARG 373 HB2 -0.31 -0.04 0.07 -0.04 1.90 1.57 2jjpA1 ARG 373 HB3 -0.57 0.11 0.19 -0.04 1.80 1.49 2jjpA1 ARG 373 HG2 -1.75 0.02 -0.17 -0.04 1.67 -0.28 2jjpA1 ARG 373 HG3 -0.48 -0.07 0.04 -0.04 1.67 1.13 2jjpA1 ARG 373 HD2 -0.33 -0.03 -0.10 -0.04 3.22 2.72 2jjpA1 ARG 373 HD3 -0.71 -0.02 -0.10 -0.04 3.22 2.34 2jjpA1 PHE 374 H -0.06 0.63 0.07 -0.55 8.34 8.43 2jjpA1 PHE 374 HA -0.04 0.23 0.60 -0.75 4.62 4.66 2jjpA1 PHE 374 HB2 -0.09 0.03 0.02 -0.04 3.15 3.06 2jjpA1 PHE 374 HB3 -0.11 0.06 0.22 -0.04 3.06 3.19 2jjpA1 PHE 374 HD2 0.03 0.12 0.09 -0.04 7.28 7.48 2jjpA1 PHE 374 HE2 0.11 -0.02 -0.01 -0.04 7.38 7.42 2jjpA1 PHE 374 HZ -0.03 0.07 0.01 -0.04 7.32 7.33 2jjpA1 GLY 375 H 0.04 0.61 -0.10 -0.55 8.43 8.43 2jjpA1 GLY 375 HA2 0.05 0.08 0.42 -0.51 4.01 4.05 2jjpA1 GLY 375 HA3 -0.01 0.01 0.66 -0.51 4.01 4.16 2jjpA1 ARG 376 H -0.18 0.46 -0.65 -0.55 8.46 7.53 2jjpA1 ARG 376 HA -1.86 0.02 0.46 -0.75 4.34 2.21 2jjpA1 ARG 376 HB2 -1.79 0.01 0.07 -0.04 1.90 0.15 2jjpA1 ARG 376 HB3 -0.49 0.12 -0.43 -0.04 1.80 0.95 2jjpA1 ARG 376 HG2 -0.28 0.01 -0.08 -0.04 1.67 1.28 2jjpA1 ARG 376 HG3 -0.45 -0.02 -0.33 -0.04 1.67 0.82 2jjpA1 ARG 376 HD2 -0.15 -0.05 -0.07 -0.04 3.22 2.91 2jjpA1 ARG 376 HD3 -0.23 0.03 -0.08 -0.04 3.22 2.90 2jjpA1 LEU 377 H -1.67 0.22 0.16 -0.55 8.37 6.54 2jjpA1 LEU 377 HA -0.40 0.27 0.69 -0.75 4.35 4.16 2jjpA1 LEU 377 HB2 -0.15 -0.04 -0.02 -0.04 1.64 1.38 2jjpA1 LEU 377 HB3 -0.29 -0.03 0.01 -0.04 1.64 1.29 2jjpA1 LEU 377 HG -0.28 -0.01 -0.40 -0.04 1.64 0.90 2jjpA1 LEU 377 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 2jjpA1 LEU 377 HD23 -0.73 0.02 -0.09 -0.04 0.89 0.05 2jjpA1 THR 378 H -0.22 0.48 0.29 -0.55 8.28 8.28 2jjpA1 THR 378 HA -0.01 0.18 0.85 -0.75 4.39 4.66 2jjpA1 THR 378 HB -0.09 0.01 -0.01 -0.04 4.32 4.19 2jjpA1 THR 378 HG23 -0.11 0.04 -0.04 -0.04 1.22 1.07 2jjpA1 VAL 379 H -0.01 0.17 0.14 -0.55 8.24 7.98 2jjpA1 VAL 379 HA -0.09 0.17 0.75 -0.75 4.13 4.20 2jjpA1 VAL 379 HB -0.02 -0.01 0.09 -0.04 2.12 2.13 2jjpA1 VAL 379 HG13 -0.05 0.01 -0.07 -0.04 0.97 0.81 2jjpA1 VAL 379 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 2jjpA1 ASP 380 H -0.10 0.68 0.20 -0.55 8.40 8.63 2jjpA1 ASP 380 HA -0.07 0.11 0.61 -0.75 4.63 4.53 2jjpA1 ASP 380 HB2 -0.12 0.06 -0.24 -0.04 2.71 2.37 2jjpA1 ASP 380 HB3 -0.11 0.01 -0.16 -0.04 2.70 2.40 2jjpA1 ARG 381 H -0.04 0.26 0.04 -0.55 8.46 8.16 2jjpA1 ARG 381 HA -0.03 0.30 0.96 -0.75 4.34 4.82 2jjpA1 ARG 381 HB2 -0.02 0.02 0.13 -0.04 1.90 1.99 2jjpA1 ARG 381 HB3 -0.02 -0.01 0.08 -0.04 1.80 1.81 2jjpA1 ARG 381 HG2 -0.02 0.06 -0.15 -0.04 1.67 1.52 2jjpA1 ARG 381 HG3 -0.02 0.05 -0.15 -0.04 1.67 1.51 2jjpA1 ARG 381 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 2jjpA1 ARG 381 HD3 0.00 -0.08 0.07 -0.04 3.22 3.17 2jjpA1 ASP 382 H -0.04 0.22 -0.42 -0.55 8.40 7.61 2jjpA1 ASP 382 HA -0.03 0.22 0.65 -0.75 4.63 4.71 2jjpA1 ASP 382 HB2 -0.04 -0.00 -0.02 -0.04 2.71 2.61 2jjpA1 ASP 382 HB3 -0.03 0.03 0.12 -0.04 2.70 2.79 2jjpA1 ASP 383 H -0.03 -0.02 -0.24 -0.55 8.40 7.55 2jjpA1 ASP 383 HA -0.03 0.16 0.61 -0.75 4.63 4.62 2jjpA1 ASP 383 HB2 -0.04 -0.05 -0.01 -0.04 2.71 2.57 2jjpA1 ASP 383 HB3 -0.03 0.00 -0.02 -0.04 2.70 2.61 2jjpA1 GLU 384 H -0.03 0.13 0.12 -0.55 8.60 8.26 2jjpA1 GLU 384 HA -0.02 0.12 0.56 -0.75 4.29 4.20 2jjpA1 GLU 384 HB2 -0.02 0.15 0.07 -0.04 2.09 2.25 2jjpA1 GLU 384 HB3 -0.03 0.08 0.03 -0.04 1.99 2.04 2jjpA1 GLU 384 HG2 -0.04 -0.04 -0.28 -0.04 2.34 1.94 2jjpA1 GLU 384 HG3 -0.04 -0.05 -0.07 -0.04 2.34 2.13 2jjpA1 ARG 385 H -0.01 0.11 0.13 -0.55 8.46 8.14 2jjpA1 ARG 385 HA 0.00 0.08 0.69 -0.75 4.34 4.36 2jjpA1 ARG 385 HB2 0.01 0.01 0.11 -0.04 1.90 1.99 2jjpA1 ARG 385 HB3 0.04 0.03 0.13 -0.04 1.80 1.96 2jjpA1 ARG 385 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.63 2jjpA1 ARG 385 HG3 0.00 0.01 0.06 -0.04 1.67 1.70 2jjpA1 ARG 385 HD2 0.02 -0.02 0.10 -0.04 3.22 3.28 2jjpA1 ARG 385 HD3 0.00 0.02 0.03 -0.04 3.22 3.24 2jjpA1 LEU 386 H 0.04 0.08 0.15 -0.55 8.37 8.09 2jjpA1 LEU 386 HA -0.04 0.07 0.33 -0.75 4.35 3.95 2jjpA1 LEU 386 HB2 -0.03 -0.01 0.14 -0.04 1.64 1.69 2jjpA1 LEU 386 HB3 -0.31 -0.01 -0.05 -0.04 1.64 1.23 2jjpA1 LEU 386 HG -0.13 0.12 0.11 -0.04 1.64 1.71 2jjpA1 LEU 386 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.83 2jjpA1 LEU 386 HD23 -0.08 -0.00 0.02 -0.04 0.89 0.79 2jjpA1 ARG 387 H -0.07 0.12 0.15 -0.55 8.46 8.11 2jjpA1 ARG 387 HA 0.01 0.21 0.87 -0.75 4.34 4.68 2jjpA1 ARG 387 HB2 -0.02 0.01 0.14 -0.04 1.90 2.00 2jjpA1 ARG 387 HB3 -0.05 -0.17 0.29 -0.04 1.80 1.83 2jjpA1 ARG 387 HG2 -0.05 0.07 -0.01 -0.04 1.67 1.64 2jjpA1 ARG 387 HG3 -0.02 0.05 0.05 -0.04 1.67 1.71 2jjpA1 ARG 387 HD2 0.03 -0.06 0.02 -0.04 3.22 3.17 2jjpA1 ARG 387 HD3 -0.02 0.02 0.00 -0.04 3.22 3.18 2jjpA1 HIS 388 H 0.23 0.25 -0.03 -0.55 8.41 8.32 2jjpA1 HIS 388 HA -0.05 0.08 0.63 -0.75 4.63 4.53 2jjpA1 HIS 388 HB2 0.00 -0.09 0.05 -0.04 3.26 3.18 2jjpA1 HIS 388 HB3 0.04 0.19 0.04 -0.04 3.20 3.43 2jjpA1 HIS 388 HD2 -0.01 0.13 -0.07 -0.04 6.97 6.97 2jjpA1 HIS 388 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 2jjpA1 PHE 389 H 0.17 0.60 0.26 -0.55 8.34 8.82 2jjpA1 PHE 389 HA 0.04 0.03 0.70 -0.75 4.62 4.64 2jjpA1 PHE 389 HB2 0.04 0.14 0.04 -0.04 3.15 3.32 2jjpA1 PHE 389 HB3 0.02 -0.17 0.03 -0.04 3.06 2.90 2jjpA1 PHE 389 HD2 0.01 -0.03 -0.26 -0.04 7.28 6.96 2jjpA1 PHE 389 HE2 0.01 0.08 -0.19 -0.04 7.38 7.24 2jjpA1 PHE 389 HZ 0.23 0.04 -0.08 -0.04 7.32 7.47 2jjpA1 GLU 390 H 0.17 0.14 0.17 -0.55 8.60 8.53 2jjpA1 GLU 390 HA 0.09 0.03 0.52 -0.75 4.29 4.17 2jjpA1 GLU 390 HB2 0.07 0.04 0.09 -0.04 2.09 2.25 2jjpA1 GLU 390 HB3 0.05 -0.02 0.11 -0.04 1.99 2.09 2jjpA1 GLU 390 HG2 0.05 0.13 -0.00 -0.04 2.34 2.48 2jjpA1 GLU 390 HG3 0.04 0.02 0.06 -0.04 2.34 2.41 2jjpA1 GLN 391 H 0.15 -0.05 -0.10 -0.55 8.47 7.92 2jjpA1 GLN 391 HA 0.07 0.20 1.11 -0.75 4.36 4.98 2jjpA1 GLN 391 HB2 0.03 0.03 -0.06 -0.04 2.15 2.10 2jjpA1 GLN 391 HB3 0.05 0.05 -0.11 -0.04 2.02 1.96 2jjpA1 GLN 391 HG2 0.07 -0.19 0.02 -0.04 2.40 2.26 2jjpA1 GLN 391 HG3 0.04 0.04 0.18 -0.04 2.39 2.61 2jjpA1 GLN 391 HE21 0.02 0.31 -0.07 -0.04 6.97 7.18 2jjpA1 GLN 391 HE22 0.04 -0.05 0.06 -0.04 7.69 7.70 2jjpA1 ILE 392 H 0.01 0.08 0.17 -0.55 8.25 7.96 2jjpA1 ILE 392 HA -0.00 0.11 0.05 -0.75 4.18 3.58 2jjpA1 ILE 392 HB -0.05 -0.06 0.14 -0.04 1.89 1.88 2jjpA1 ILE 392 HG12 -0.01 0.09 0.13 -0.04 1.49 1.66 2jjpA1 ILE 392 HG13 -0.01 0.01 0.03 -0.04 1.21 1.19 2jjpA1 ILE 392 HG23 0.07 0.00 -0.14 -0.04 0.93 0.82 2jjpA1 ILE 392 HD13 -0.01 -0.00 -0.10 -0.04 0.88 0.72 2jjpA1 VAL 393 H -0.12 -0.06 0.06 -0.55 8.24 7.58 2jjpA1 VAL 393 HA -0.13 0.35 1.04 -0.75 4.13 4.64 2jjpA1 VAL 393 HB -0.37 0.12 0.00 -0.04 2.12 1.83 2jjpA1 VAL 393 HG13 -0.34 -0.02 -0.13 -0.04 0.97 0.44 2jjpA1 VAL 393 HG23 -0.76 -0.05 -0.10 -0.04 0.95 -0.01 2jjpA1 LEU 394 H -0.11 0.75 0.24 -0.55 8.37 8.70 2jjpA1 LEU 394 HA 0.09 0.08 0.78 -0.75 4.35 4.56 2jjpA1 LEU 394 HB2 0.05 -0.05 -0.01 -0.04 1.64 1.59 2jjpA1 LEU 394 HB3 -0.01 0.29 0.06 -0.04 1.64 1.94 2jjpA1 LEU 394 HG 0.07 -0.05 -0.27 -0.04 1.64 1.34 2jjpA1 LEU 394 HD13 0.10 -0.02 -0.03 -0.04 0.93 0.94 2jjpA1 LEU 394 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 2jjpA1 GLY 395 H 0.21 0.32 0.09 -0.55 8.43 8.50 2jjpA1 GLY 395 HA2 0.07 0.07 0.25 -0.51 4.01 3.89 2jjpA1 GLY 395 HA3 0.11 0.10 0.41 -0.51 4.01 4.12 2jjpA1 THR 396 H 0.03 0.25 0.10 -0.55 8.28 8.11 2jjpA1 THR 396 HA -0.23 0.14 0.87 -0.75 4.39 4.42 2jjpA1 THR 396 HB -0.23 -0.02 -0.00 -0.04 4.32 4.02 2jjpA1 THR 396 HG23 -0.51 -0.00 -0.23 -0.04 1.22 0.44 2jjpA1 ARG 397 H -0.36 0.82 0.30 -0.55 8.46 8.67 2jjpA1 ARG 397 HA -0.08 0.11 0.64 -0.75 4.34 4.26 2jjpA1 ARG 397 HB2 -0.10 -0.00 0.15 -0.04 1.90 1.91 2jjpA1 ARG 397 HB3 -0.13 -0.02 0.03 -0.04 1.80 1.64 2jjpA1 ARG 397 HG2 -1.83 -0.03 -0.06 -0.04 1.67 -0.30 2jjpA1 ARG 397 HG3 -0.74 0.09 -0.08 -0.04 1.67 0.90 2jjpA1 ARG 397 HD2 -0.15 0.02 0.01 -0.04 3.22 3.06 2jjpA1 ARG 397 HD3 -0.19 -0.01 -0.02 -0.04 3.22 2.95 2jjpA1 HIS 398 H -0.02 0.14 0.07 -0.55 8.41 8.05 2jjpA1 HIS 398 HA -0.11 0.09 0.67 -0.75 4.63 4.52 2jjpA1 HIS 398 HB2 -0.08 0.01 0.01 -0.04 3.26 3.17 2jjpA1 HIS 398 HB3 -0.06 -0.08 0.05 -0.04 3.20 3.06 2jjpA1 HIS 398 HD2 -0.07 -0.05 -0.16 -0.04 6.97 6.64 2jjpA1 HIS 398 HE1 0.01 0.02 -0.06 -0.04 7.75 7.68 2jjpA1 LEU 399 H -0.01 -0.04 -0.02 -0.55 8.37 7.75 2jjpA1 LEU 399 HA -0.06 0.24 0.72 -0.75 4.35 4.50 2jjpA1 LEU 399 HB2 -0.07 0.06 -0.17 -0.04 1.64 1.42 2jjpA1 LEU 399 HB3 -0.06 -0.16 0.17 -0.04 1.64 1.55 2jjpA1 LEU 399 HG -0.07 0.09 -0.09 -0.04 1.64 1.53 2jjpA1 LEU 399 HD13 -0.06 0.02 0.03 -0.04 0.93 0.87 2jjpA1 LEU 399 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.81 2jjpA1 PRO 400 HA -0.12 0.14 0.83 -0.51 4.44 4.78 2jjpA1 PRO 400 HB2 -0.09 0.09 0.03 -0.04 2.28 2.26 2jjpA1 PRO 400 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.97 2jjpA1 PRO 400 HG2 -0.06 0.21 0.18 -0.04 2.03 2.32 2jjpA1 PRO 400 HG3 -0.06 0.03 0.07 -0.04 2.03 2.03 2jjpA1 PRO 400 HD2 -0.04 0.15 0.06 -0.04 3.68 3.80 2jjpA1 PRO 400 HD3 -0.01 0.03 -0.06 -0.04 3.65 3.56 2jjpA1 VAL 401 H -0.36 0.75 0.51 -0.55 8.24 8.59 2jjpA1 VAL 401 HA -0.22 0.22 1.06 -0.75 4.13 4.44 2jjpA1 VAL 401 HB -0.40 0.00 0.05 -0.04 2.12 1.73 2jjpA1 VAL 401 HG13 -0.16 0.01 -0.26 -0.04 0.97 0.52 2jjpA1 VAL 401 HG23 -0.96 -0.02 -0.07 -0.04 0.95 -0.14 2jjpA1 LEU 402 H -0.28 0.45 0.31 -0.55 8.37 8.31 2jjpA1 LEU 402 HA -0.27 0.31 0.98 -0.75 4.35 4.62 2jjpA1 LEU 402 HB2 -0.15 -0.07 0.05 -0.04 1.64 1.42 2jjpA1 LEU 402 HB3 -0.13 0.11 -0.05 -0.04 1.64 1.53 2jjpA1 LEU 402 HG -0.15 -0.04 -0.42 -0.04 1.64 0.99 2jjpA1 LEU 402 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.67 2jjpA1 LEU 402 HD23 -0.09 0.01 0.04 -0.04 0.89 0.81 2jjpA1 ALA 403 H -0.27 0.57 0.26 -0.55 8.40 8.41 2jjpA1 ALA 403 HA -0.28 0.15 0.91 -0.75 4.34 4.37 2jjpA1 ALA 403 HB3 -0.30 0.07 0.17 -0.04 1.41 1.31 2jjpA1 GLY 404 H -0.13 0.18 0.18 -0.55 8.43 8.11 2jjpA1 GLY 404 HA2 -0.05 0.08 0.65 -0.51 4.01 4.18 2jjpA1 GLY 404 HA3 -0.06 -0.02 0.32 -0.51 4.01 3.74 2jjpA1 SER 405 H -0.01 0.16 0.17 -0.55 8.46 8.23 2jjpA1 SER 405 HA 0.03 0.14 0.91 -0.75 4.49 4.82 2jjpA1 SER 405 HB2 0.02 0.20 0.07 -0.04 3.95 4.20 2jjpA1 SER 405 HB3 0.02 -0.01 0.05 -0.04 3.93 3.95 2jjpA1 SER 406 H 0.05 0.24 0.21 -0.55 8.46 8.41 2jjpA1 SER 406 HA 0.06 0.36 0.49 -0.75 4.49 4.64 2jjpA1 SER 406 HB2 0.22 0.09 0.10 -0.04 3.95 4.32 2jjpA1 SER 406 HB3 0.28 0.12 -0.40 -0.04 3.93 3.88 2jjpA1 PRO 407 HA -0.01 0.11 0.46 -0.51 4.44 4.48 2jjpA1 PRO 407 HB2 -0.04 0.02 0.00 -0.04 2.28 2.22 2jjpA1 PRO 407 HB3 -0.04 0.01 0.15 -0.04 2.02 2.10 2jjpA1 PRO 407 HG2 -0.12 0.02 0.10 -0.04 2.03 2.00 2jjpA1 PRO 407 HG3 -0.08 0.11 0.14 -0.04 2.03 2.16 2jjpA1 PRO 407 HD2 -0.10 0.07 0.16 -0.04 3.68 3.77 2jjpA1 PRO 407 HD3 -0.13 0.42 0.25 -0.04 3.65 4.15 2jjpA1 ARG 408 H 0.03 0.01 -0.60 -0.55 8.46 7.34 2jjpA1 ARG 408 HA 0.01 0.12 0.61 -0.75 4.34 4.32 2jjpA1 ARG 408 HB2 0.05 -0.02 -0.05 -0.04 1.90 1.84 2jjpA1 ARG 408 HB3 0.03 -0.03 -0.03 -0.04 1.80 1.73 2jjpA1 ARG 408 HG2 0.01 0.04 -0.08 -0.04 1.67 1.60 2jjpA1 ARG 408 HG3 0.04 0.02 -0.06 -0.04 1.67 1.63 2jjpA1 ARG 408 HD2 0.01 0.05 -0.01 -0.04 3.22 3.23 2jjpA1 ARG 408 HD3 0.03 -0.06 -0.02 -0.04 3.22 3.13 2jjpA1 GLN 409 H 0.02 0.35 -0.06 -0.55 8.47 8.23 2jjpA1 GLN 409 HA 0.01 -0.02 0.39 -0.75 4.36 3.98 2jjpA1 GLN 409 HB2 0.01 0.03 0.12 -0.04 2.15 2.27 2jjpA1 GLN 409 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 2jjpA1 GLN 409 HG2 0.02 -0.01 0.03 -0.04 2.40 2.40 2jjpA1 GLN 409 HG3 0.03 0.01 0.14 -0.04 2.39 2.53 2jjpA1 GLN 409 HE21 0.01 0.00 0.12 -0.04 6.97 7.06 2jjpA1 GLN 409 HE22 0.01 0.10 0.13 -0.04 7.69 7.89 2jjpA1 SER 410 H 0.01 0.12 0.24 -0.55 8.46 8.27 2jjpA1 SER 410 HA 0.00 0.15 0.81 -0.75 4.49 4.70 2jjpA1 SER 410 HB2 0.00 0.09 0.02 -0.04 3.95 4.03 2jjpA1 SER 410 HB3 0.00 0.09 -0.03 -0.04 3.93 3.95 2jjpA1 ALA 411 H 0.00 0.09 0.06 -0.55 8.40 8.00 2jjpA1 ALA 411 HA 0.00 0.19 0.54 -0.75 4.34 4.32 2jjpA1 ALA 411 HB3 0.00 0.02 0.08 -0.04 1.41 1.46