============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 3 0.840 39.958 36.954 -2.283 -99.200 -91.000 HIS 8 0.900 41.131 39.434 10.922 -99.200 -91.000 TRP 10 1.040 33.088 34.253 15.652 -99.200 -91.000 TRP6 10 1.020 32.416 35.951 14.163 -99.200 -91.000 TYR 17 0.840 36.648 39.608 13.684 -99.200 -91.000 PHE 27 1.000 24.942 31.242 8.321 -99.200 -91.000 TYR 28 0.840 27.553 37.691 14.338 -99.200 -91.000 TYR 38 0.840 18.768 29.609 13.592 -99.200 -91.000 PHE 41 1.000 25.627 20.014 20.647 -99.200 -91.000 TYR 45 0.840 38.996 13.834 22.846 -99.200 -91.000 TYR 49 0.840 30.440 12.068 29.163 -99.200 -91.000 PHE 66 1.000 25.290 16.739 16.727 -99.200 -91.000 PHE 67 1.000 29.186 23.495 11.790 -99.200 -91.000 HIS 71 0.900 40.785 11.195 15.754 -99.200 -91.000 TYR 72 0.840 32.822 12.713 16.317 -99.200 -91.000 HIS 88 0.900 20.054 15.987 15.493 -99.200 -91.000 HIS 93 0.900 35.538 22.235 13.489 -99.200 -91.000 TRP 95 1.040 41.183 13.762 6.921 -99.200 -91.000 TRP6 95 1.020 39.345 12.383 6.356 -99.200 -91.000 HIS 97 0.900 40.347 21.449 15.069 -99.200 -91.000 PHE 100 1.000 39.654 25.542 7.315 -99.200 -91.000 TYR 130 0.840 24.357 24.780 6.429 -99.200 -91.000 PHE 138 1.000 37.508 35.538 10.494 -99.200 -91.000 TYR 151 0.840 32.114 23.224 1.282 -99.200 -91.000 TYR 152 0.840 25.072 29.312 3.003 -99.200 -91.000 PHE 155 1.000 33.463 32.347 11.284 -99.200 -91.000 TRP 156 1.040 31.106 30.861 18.533 -99.200 -91.000 TRP6 156 1.020 32.919 30.072 17.255 -99.200 -91.000 PHE 160 1.000 28.395 27.349 29.975 -99.200 -91.000 TRP 163 1.040 36.544 28.178 30.187 -99.200 -91.000 TRP6 163 1.020 37.240 30.415 29.891 -99.200 -91.000 HIS 165 0.900 20.104 39.381 23.564 -99.200 -91.000 HIS 173 0.900 31.745 23.484 24.051 -99.200 -91.000 TYR 195 0.840 14.733 33.048 23.010 -99.200 -91.000 HIS 196 0.900 9.201 29.826 18.109 -99.200 -91.000 PHE 197 1.000 16.305 25.364 21.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j13A1 ALA 2 H -0.06 0.13 0.06 -0.55 8.40 7.99 2j13A1 ALA 2 HA -0.10 0.09 0.79 -0.75 4.34 4.37 2j13A1 ALA 2 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 2j13A1 TYR 3 H -0.12 0.16 0.07 -0.55 8.29 7.85 2j13A1 TYR 3 HA 0.04 0.06 0.39 -0.75 4.56 4.29 2j13A1 TYR 3 HB2 0.03 -0.04 0.02 -0.04 3.06 3.03 2j13A1 TYR 3 HB3 0.05 -0.06 -0.14 -0.04 2.98 2.79 2j13A1 TYR 3 HD2 0.04 -0.05 -0.02 -0.04 7.15 7.08 2j13A1 TYR 3 HE2 0.03 0.02 -0.02 -0.04 6.85 6.84 2j13A1 THR 4 H 0.19 0.12 0.18 -0.55 8.28 8.22 2j13A1 THR 4 HA 0.07 0.14 0.62 -0.75 4.39 4.46 2j13A1 THR 4 HB 0.11 -0.08 0.19 -0.04 4.32 4.50 2j13A1 THR 4 HG23 0.04 -0.07 0.07 -0.04 1.22 1.22 2j13A1 ASN 5 H 0.03 0.21 0.19 -0.55 8.53 8.41 2j13A1 ASN 5 HA 0.02 0.05 0.80 -0.75 4.76 4.88 2j13A1 ASN 5 HB2 0.01 0.03 0.06 -0.04 2.88 2.94 2j13A1 ASN 5 HB3 0.01 0.06 0.14 -0.04 2.79 2.96 2j13A1 ASN 5 HD21 0.05 0.04 -0.02 -0.04 7.03 7.05 2j13A1 ASN 5 HD22 0.03 -0.01 0.02 -0.04 7.74 7.73 2j13A1 THR 6 H -0.03 -0.03 -0.05 -0.55 8.28 7.62 2j13A1 THR 6 HA -0.11 0.00 0.44 -0.75 4.39 3.97 2j13A1 THR 6 HB -0.14 0.00 0.09 -0.04 4.32 4.23 2j13A1 THR 6 HG23 -0.18 0.05 -0.03 -0.04 1.22 1.02 2j13A1 PRO 7 HA -0.30 0.19 0.63 -0.51 4.44 4.44 2j13A1 PRO 7 HB2 -0.13 0.03 -0.10 -0.04 2.28 2.04 2j13A1 PRO 7 HB3 -0.10 -0.04 0.02 -0.04 2.02 1.86 2j13A1 PRO 7 HG2 -0.10 0.03 0.07 -0.04 2.03 1.99 2j13A1 PRO 7 HG3 -0.07 0.04 0.05 -0.04 2.03 2.01 2j13A1 PRO 7 HD2 -0.13 0.05 0.24 -0.04 3.68 3.80 2j13A1 PRO 7 HD3 -0.09 0.26 0.26 -0.04 3.65 4.04 2j13A1 HIS 8 H -0.49 0.71 0.44 -0.55 8.41 8.52 2j13A1 HIS 8 HA -0.17 0.14 0.80 -0.75 4.63 4.63 2j13A1 HIS 8 HB2 -1.90 -0.01 0.01 -0.04 3.26 1.33 2j13A1 HIS 8 HB3 -0.52 0.04 -0.01 -0.04 3.20 2.66 2j13A1 HIS 8 HD2 -0.39 -0.08 -0.15 -0.04 6.97 6.30 2j13A1 HIS 8 HE1 0.02 -0.03 -0.08 -0.04 7.75 7.62 2j13A1 ASN 9 H 0.06 0.19 0.11 -0.55 8.53 8.34 2j13A1 ASN 9 HA 0.11 0.16 0.79 -0.75 4.76 5.06 2j13A1 ASN 9 HB2 0.08 -0.03 0.07 -0.04 2.88 2.96 2j13A1 ASN 9 HB3 0.13 0.12 -0.01 -0.04 2.79 2.99 2j13A1 ASN 9 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.94 2j13A1 ASN 9 HD22 0.05 0.01 -0.02 -0.04 7.74 7.74 2j13A1 TRP 10 H 0.39 0.57 0.16 -0.55 7.97 8.54 2j13A1 TRP 10 HA -0.10 0.00 0.43 -0.75 4.62 4.20 2j13A1 TRP 10 HB2 -0.39 0.06 0.12 -0.04 3.23 2.98 2j13A1 TRP 10 HB3 -0.27 -0.07 0.14 -0.04 3.23 2.99 2j13A1 TRP 10 HD1 -2.14 -0.07 -0.25 -0.04 7.22 4.72 2j13A1 TRP 10 HE1 -0.95 0.39 -0.01 -0.04 10.20 9.59 2j13A1 TRP 10 HE3 -1.11 -0.03 -0.06 -0.04 7.59 6.35 2j13A1 TRP 10 HZ2 -0.89 0.08 -0.08 -0.04 7.44 6.52 2j13A1 TRP 10 HZ3 -0.66 -0.05 -0.13 -0.04 7.13 6.24 2j13A1 TRP 10 HH2 -0.90 -0.01 -0.14 -0.04 7.19 6.10 2j13A1 GLY 11 H -1.20 0.36 0.30 -0.55 8.43 7.34 2j13A1 GLY 11 HA2 -0.34 0.03 0.40 -0.51 4.01 3.59 2j13A1 GLY 11 HA3 -0.26 0.04 0.33 -0.51 4.01 3.61 2j13A1 ILE 12 H -0.21 0.11 0.06 -0.55 8.25 7.66 2j13A1 ILE 12 HA -0.41 0.18 0.66 -0.75 4.18 3.86 2j13A1 ALA 23 HA -0.34 -0.04 0.66 -0.75 4.34 3.87 2j13A1 ALA 23 HB3 -0.71 0.02 0.10 -0.04 1.41 0.77 2j13A1 GLY 24 H -0.11 0.23 0.10 -0.55 8.43 8.11 2j13A1 GLY 24 HA2 -0.13 0.03 0.38 -0.51 4.01 3.78 2j13A1 GLY 24 HA3 -0.26 0.14 0.80 -0.51 4.01 4.18 2j13A1 LYS 25 H -0.08 0.18 0.16 -0.55 8.42 8.12 2j13A1 LYS 25 HA -0.00 0.13 0.32 -0.75 4.32 4.01 2j13A1 LEU 26 H -0.07 0.08 -0.07 -0.55 8.37 7.77 2j13A1 LEU 26 HA 0.03 0.09 0.33 -0.75 4.35 4.05 2j13A1 LEU 26 HB2 -0.04 0.02 0.10 -0.04 1.64 1.67 2j13A1 LEU 26 HB3 -0.10 -0.01 0.09 -0.04 1.64 1.57 2j13A1 LEU 26 HG 0.05 0.02 -0.24 -0.04 1.64 1.42 2j13A1 LEU 26 HD13 0.06 -0.00 0.01 -0.04 0.93 0.95 2j13A1 LEU 26 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.79 2j13A1 TYR 27 H 0.02 0.13 -0.25 -0.55 8.29 7.65 2j13A1 TYR 27 HA 0.03 0.01 0.27 -0.75 4.56 4.12 2j13A1 TYR 27 HB2 -0.21 0.15 -0.07 -0.04 3.06 2.89 2j13A1 TYR 27 HB3 -0.03 0.02 -0.10 -0.04 2.98 2.83 2j13A1 TYR 27 HD2 -0.59 -0.03 -0.04 -0.04 7.15 6.45 2j13A1 TYR 27 HE2 -0.52 0.01 0.03 -0.04 6.85 6.32 2j13A1 THR 28 H 0.07 0.55 -0.21 -0.55 8.28 8.15 2j13A1 THR 28 HA 0.17 0.01 0.35 -0.75 4.39 4.16 2j13A1 THR 28 HB 0.06 0.00 0.11 -0.04 4.32 4.45 2j13A1 THR 28 HG23 0.12 -0.01 -0.09 -0.04 1.22 1.20 2j13A1 ASP 29 H 0.07 0.61 -0.15 -0.55 8.40 8.38 2j13A1 ASP 29 HA 0.07 0.06 0.49 -0.75 4.63 4.50 2j13A1 ASP 29 HB2 0.05 0.04 0.11 -0.04 2.71 2.87 2j13A1 ASP 29 HB3 0.06 0.01 0.01 -0.04 2.70 2.74 2j13A1 LEU 30 H 0.09 0.61 -0.07 -0.55 8.37 8.45 2j13A1 LEU 30 HA 0.08 -0.01 0.47 -0.75 4.35 4.14 2j13A1 LEU 30 HB2 0.11 0.10 0.12 -0.04 1.64 1.93 2j13A1 LEU 30 HB3 0.12 -0.06 -0.10 -0.04 1.64 1.55 2j13A1 LEU 30 HG 0.12 0.09 0.02 -0.04 1.64 1.82 2j13A1 LEU 30 HD13 0.20 -0.04 -0.16 -0.04 0.93 0.89 2j13A1 LEU 30 HD23 0.15 -0.03 0.01 -0.04 0.89 0.98 2j13A1 LEU 31 H 0.04 0.67 -0.19 -0.55 8.37 8.35 2j13A1 LEU 31 HA -0.02 0.01 0.32 -0.75 4.35 3.91 2j13A1 LEU 31 HB2 0.07 0.15 0.04 -0.04 1.64 1.86 2j13A1 LEU 31 HB3 0.06 0.07 -0.29 -0.04 1.64 1.44 2j13A1 LEU 31 HG -0.21 -0.04 -0.12 -0.04 1.64 1.23 2j13A1 LEU 31 HD13 -0.43 0.01 -0.14 -0.04 0.93 0.32 2j13A1 LEU 31 HD23 -0.32 -0.03 -0.28 -0.04 0.89 0.22 2j13A1 GLN 32 H 0.09 0.60 -0.01 -0.55 8.47 8.60 2j13A1 GLN 32 HA 0.10 0.07 0.46 -0.75 4.36 4.24 2j13A1 GLN 32 HB2 0.09 0.05 0.14 -0.04 2.15 2.39 2j13A1 GLN 32 HB3 0.07 0.00 0.20 -0.04 2.02 2.25 2j13A1 GLN 32 HG2 0.06 0.01 -0.19 -0.04 2.40 2.24 2j13A1 GLN 32 HG3 0.07 -0.01 0.04 -0.04 2.39 2.45 2j13A1 GLN 32 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.91 2j13A1 GLN 32 HE22 0.04 0.01 -0.03 -0.04 7.69 7.67 2j13A1 LYS 33 H 0.07 0.52 -0.22 -0.55 8.42 8.24 2j13A1 LYS 33 HA 0.06 0.07 0.46 -0.75 4.32 4.16 2j13A1 LYS 33 HB2 0.07 0.03 0.02 -0.04 1.87 1.95 2j13A1 LYS 33 HB3 0.07 -0.06 0.12 -0.04 1.79 1.87 2j13A1 LYS 33 HG2 0.06 -0.05 0.01 -0.04 1.46 1.43 2j13A1 LYS 33 HG3 0.06 0.32 0.12 -0.04 1.46 1.92 2j13A1 LYS 33 HD2 0.08 -0.03 -0.01 -0.04 1.69 1.69 2j13A1 LYS 33 HD3 0.06 -0.04 -0.00 -0.04 1.68 1.66 2j13A1 LYS 33 HE2 0.06 -0.06 -0.04 -0.04 2.99 2.91 2j13A1 LYS 33 HE3 0.06 -0.03 -0.04 -0.04 2.99 2.93 2j13A1 ASN 34 H 0.06 0.33 -0.50 -0.55 8.53 7.88 2j13A1 ASN 34 HA 0.03 0.17 0.88 -0.75 4.76 5.08 2j13A1 ASN 34 HB2 0.02 0.15 0.09 -0.04 2.88 3.10 2j13A1 ASN 34 HB3 -0.00 -0.13 -0.06 -0.04 2.79 2.56 2j13A1 ASN 34 HD21 0.07 -0.13 -0.02 -0.04 7.03 6.92 2j13A1 ASN 34 HD22 0.05 0.62 0.15 -0.04 7.74 8.53 2j13A1 GLY 35 H 0.08 0.27 -0.10 -0.55 8.43 8.13 2j13A1 GLY 35 HA2 0.14 0.04 0.31 -0.51 4.01 3.99 2j13A1 GLY 35 HA3 0.05 0.03 0.22 -0.51 4.01 3.80 2j13A1 GLY 36 H 0.10 0.60 0.04 -0.55 8.43 8.63 2j13A1 GLY 36 HA2 -0.04 0.24 1.05 -0.51 4.01 4.75 2j13A1 GLY 36 HA3 0.01 -0.10 0.30 -0.51 4.01 3.71 2j13A1 PHE 37 H -0.37 0.61 0.36 -0.55 8.34 8.39 2j13A1 PHE 37 HA 0.06 0.07 0.27 -0.75 4.62 4.27 2j13A1 PHE 37 HB2 -0.08 0.02 0.12 -0.04 3.15 3.17 2j13A1 PHE 37 HB3 -0.01 0.19 0.05 -0.04 3.06 3.25 2j13A1 PHE 37 HD2 -0.07 0.03 -0.39 -0.04 7.28 6.81 2j13A1 PHE 37 HE2 -0.43 -0.03 -0.18 -0.04 7.38 6.70 2j13A1 PHE 37 HZ -0.29 -0.09 -0.15 -0.04 7.32 6.76 2j13A1 TYR 38 H 0.15 0.12 0.13 -0.55 8.29 8.14 2j13A1 TYR 38 HA -0.05 0.12 0.46 -0.75 4.56 4.34 2j13A1 TYR 38 HB2 0.02 0.07 -0.06 -0.04 3.06 3.04 2j13A1 TYR 38 HB3 -0.41 -0.03 -0.19 -0.04 2.98 2.30 2j13A1 TYR 38 HD2 0.20 -0.03 -0.17 -0.04 7.15 7.11 2j13A1 TYR 38 HE2 0.13 0.01 -0.07 -0.04 6.85 6.87 2j13A1 LEU 39 H -0.12 0.12 0.16 -0.55 8.37 7.98 2j13A1 LEU 39 HA -0.07 0.16 0.74 -0.75 4.35 4.43 2j13A1 LEU 39 HB2 -0.51 -0.11 -0.01 -0.04 1.64 0.97 2j13A1 LEU 39 HB3 -0.18 0.26 -0.04 -0.04 1.64 1.65 2j13A1 LEU 39 HG -0.74 -0.05 -0.29 -0.04 1.64 0.51 2j13A1 LEU 39 HD13 -0.22 0.01 -0.06 -0.04 0.93 0.61 2j13A1 LEU 39 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.71 2j13A1 GLY 40 H 0.02 0.70 0.17 -0.55 8.43 8.78 2j13A1 GLY 40 HA2 -0.22 0.17 0.71 -0.51 4.01 4.16 2j13A1 GLY 40 HA3 -0.00 -0.01 0.31 -0.51 4.01 3.80 2j13A1 ASP 41 H 0.01 0.12 0.08 -0.55 8.40 8.06 2j13A1 ASP 41 HA -0.02 0.05 0.44 -0.75 4.63 4.35 2j13A1 ASP 41 HB2 -0.01 0.15 0.10 -0.04 2.71 2.91 2j13A1 ASP 41 HB3 0.03 -0.04 0.17 -0.04 2.70 2.82 2j13A1 THR 42 H -0.01 0.15 0.17 -0.55 8.28 8.04 2j13A1 THR 42 HA 0.03 0.24 0.17 -0.75 4.39 4.08 2j13A1 THR 42 HB 0.02 0.02 0.14 -0.04 4.32 4.46 2j13A1 THR 42 HG23 -0.01 0.06 0.01 -0.04 1.22 1.24 2j13A1 LYS 43 H 0.00 0.00 -0.35 -0.55 8.42 7.52 2j13A1 LYS 43 HA -0.00 0.21 0.78 -0.75 4.32 4.55 2j13A1 LYS 43 HB2 -0.01 0.03 0.11 -0.04 1.87 1.96 2j13A1 LYS 43 HB3 -0.00 -0.05 0.01 -0.04 1.79 1.71 2j13A1 LYS 43 HG2 -0.00 -0.03 -0.16 -0.04 1.46 1.23 2j13A1 LYS 43 HG3 -0.01 0.02 -0.14 -0.04 1.46 1.29 2j13A1 LYS 43 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.65 2j13A1 LYS 43 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 2j13A1 LYS 43 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2j13A1 LYS 43 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2j13A1 LYS 44 H -0.00 0.31 -0.17 -0.55 8.42 8.00 2j13A1 LYS 44 HA -0.03 0.20 0.82 -0.75 4.32 4.55 2j13A1 LYS 44 HB2 0.01 0.03 0.07 -0.04 1.87 1.94 2j13A1 LYS 44 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 2j13A1 LYS 44 HG2 0.00 0.07 -0.04 -0.04 1.46 1.46 2j13A1 LYS 44 HG3 0.00 -0.10 -0.31 -0.04 1.46 1.00 2j13A1 LYS 44 HD2 0.01 0.05 -0.01 -0.04 1.69 1.69 2j13A1 LYS 44 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2j13A1 LYS 44 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.93 2j13A1 LYS 44 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2j13A1 LYS 45 H -0.13 0.21 0.07 -0.55 8.42 8.02 2j13A1 LYS 45 HA -0.18 0.11 0.56 -0.75 4.32 4.06 2j13A1 LYS 45 HB2 -0.43 0.06 0.14 -0.04 1.87 1.60 2j13A1 LYS 45 HB3 -0.76 -0.02 0.09 -0.04 1.79 1.07 2j13A1 LYS 45 HG2 -0.55 -0.02 -0.09 -0.04 1.46 0.77 2j13A1 LYS 45 HG3 -0.30 -0.03 -0.08 -0.04 1.46 1.01 2j13A1 LYS 45 HD2 -0.37 -0.01 -0.00 -0.04 1.69 1.26 2j13A1 LYS 45 HD3 -0.84 0.03 -0.21 -0.04 1.68 0.62 2j13A1 LYS 45 HE2 -0.65 -0.06 -0.06 -0.04 2.99 2.19 2j13A1 LYS 45 HE3 -0.28 -0.06 -0.03 -0.04 2.99 2.58 2j13A1 ASP 46 H -0.05 0.20 -0.63 -0.55 8.40 7.38 2j13A1 ASP 46 HA -0.14 0.30 0.94 -0.75 4.63 4.97 2j13A1 ASP 46 HB2 -0.01 -0.03 0.05 -0.04 2.71 2.69 2j13A1 ASP 46 HB3 -0.24 0.01 -0.03 -0.04 2.70 2.39 2j13A1 ILE 47 H -0.42 0.70 0.40 -0.55 8.25 8.39 2j13A1 ILE 47 HA -0.30 0.22 0.70 -0.75 4.18 4.05 2j13A1 ILE 47 HB -0.23 -0.06 0.04 -0.04 1.89 1.59 2j13A1 ILE 47 HG12 -0.56 0.11 -0.16 -0.04 1.49 0.84 2j13A1 ILE 47 HG13 -0.83 -0.08 -0.22 -0.04 1.21 0.04 2j13A1 ILE 47 HG23 -0.12 -0.03 -0.24 -0.04 0.93 0.49 2j13A1 ILE 47 HD13 -0.86 -0.01 -0.18 -0.04 0.88 -0.21 2j13A1 TYR 48 H 0.02 0.51 0.21 -0.55 8.29 8.48 2j13A1 TYR 48 HA 0.05 0.29 0.96 -0.75 4.56 5.11 2j13A1 TYR 48 HB2 0.02 -0.04 0.10 -0.04 3.06 3.11 2j13A1 TYR 48 HB3 0.01 -0.03 -0.13 -0.04 2.98 2.78 2j13A1 TYR 48 HD2 -0.01 0.11 -0.48 -0.04 7.15 6.73 2j13A1 TYR 48 HE2 -0.04 -0.00 -0.21 -0.04 6.85 6.56 2j13A1 LEU 49 H 0.15 0.34 0.22 -0.55 8.37 8.54 2j13A1 LEU 49 HA -0.04 0.00 0.79 -0.75 4.35 4.34 2j13A1 LEU 49 HB2 0.16 0.00 0.04 -0.04 1.64 1.80 2j13A1 LEU 49 HB3 0.06 0.00 0.18 -0.04 1.64 1.84 2j13A1 LEU 49 HG -0.22 -0.04 -0.26 -0.04 1.64 1.08 2j13A1 LEU 49 HD13 -0.26 -0.02 -0.02 -0.04 0.93 0.59 2j13A1 LEU 49 HD23 0.06 0.00 -0.14 -0.04 0.89 0.77 2j13A1 THR 50 H -0.28 0.52 0.40 -0.55 8.28 8.38 2j13A1 THR 50 HA -0.20 0.18 0.98 -0.75 4.39 4.59 2j13A1 THR 50 HB 0.16 0.01 0.11 -0.04 4.32 4.55 2j13A1 THR 50 HG23 0.08 -0.01 -0.26 -0.04 1.22 0.99 2j13A1 PHE 51 H -0.14 0.69 0.45 -0.55 8.34 8.78 2j13A1 PHE 51 HA -0.26 0.23 0.81 -0.75 4.62 4.65 2j13A1 PHE 51 HB2 -0.43 -0.04 -0.02 -0.04 3.15 2.61 2j13A1 PHE 51 HB3 -0.12 -0.00 -0.05 -0.04 3.06 2.85 2j13A1 PHE 51 HD2 -0.55 0.01 -0.33 -0.04 7.28 6.37 2j13A1 PHE 51 HE2 -0.16 0.06 -0.24 -0.04 7.38 7.00 2j13A1 PHE 51 HZ -0.08 0.03 -0.14 -0.04 7.32 7.09 2j13A1 ASP 52 H -0.11 0.25 0.20 -0.55 8.40 8.19 2j13A1 ASP 52 HA -0.08 0.23 1.02 -0.75 4.63 5.04 2j13A1 ASP 52 HB2 -0.16 -0.03 0.11 -0.04 2.71 2.59 2j13A1 ASP 52 HB3 -0.35 -0.00 0.01 -0.04 2.70 2.31 2j13A1 ASN 53 H -0.08 0.87 0.16 -0.55 8.53 8.94 2j13A1 ASN 53 HA -0.13 0.14 0.94 -0.75 4.76 4.96 2j13A1 ASN 53 HB2 -0.49 0.04 0.00 -0.04 2.88 2.39 2j13A1 ASN 53 HB3 -1.56 -0.04 0.01 -0.04 2.79 1.17 2j13A1 ASN 53 HD21 0.07 -0.00 -0.16 -0.04 7.03 6.90 2j13A1 ASN 53 HD22 -0.31 -0.04 -0.08 -0.04 7.74 7.27 2j13A1 GLY 54 H 0.06 0.21 0.02 -0.55 8.43 8.17 2j13A1 GLY 54 HA2 0.12 0.06 0.87 -0.51 4.01 4.55 2j13A1 GLY 54 HA3 -0.00 0.11 0.31 -0.51 4.01 3.92 2j13A1 TYR 55 H 0.21 0.16 0.15 -0.55 8.29 8.26 2j13A1 TYR 55 HA 0.17 0.00 0.57 -0.75 4.56 4.55 2j13A1 TYR 55 HB2 0.02 0.00 -0.13 -0.04 3.06 2.91 2j13A1 TYR 55 HB3 0.06 0.00 0.01 -0.04 2.98 3.01 2j13A1 TYR 55 HD2 0.04 -0.03 -0.13 -0.04 7.15 6.99 2j13A1 TYR 55 HE2 0.03 0.01 -0.05 -0.04 6.85 6.80 2j13A1 GLU 56 H -0.53 0.32 0.07 -0.55 8.60 7.91 2j13A1 GLU 56 HA 0.10 0.12 1.04 -0.75 4.29 4.79 2j13A1 GLU 56 HB2 -0.17 0.04 -0.01 -0.04 2.09 1.91 2j13A1 GLU 56 HB3 -0.28 0.12 0.14 -0.04 1.99 1.92 2j13A1 GLU 56 HG2 -0.19 0.11 -0.01 -0.04 2.34 2.21 2j13A1 GLU 56 HG3 -0.16 0.02 -0.18 -0.04 2.34 1.98 2j13A1 ASN 57 H 0.09 0.15 0.16 -0.55 8.53 8.39 2j13A1 ASN 57 HA 0.11 0.22 0.61 -0.75 4.76 4.95 2j13A1 ASN 57 HB2 0.26 0.12 0.24 -0.04 2.88 3.46 2j13A1 ASN 57 HB3 0.30 0.17 0.18 -0.04 2.79 3.39 2j13A1 ASN 57 HD21 0.19 -0.00 0.01 -0.04 7.03 7.19 2j13A1 ASN 57 HD22 0.27 0.07 0.10 -0.04 7.74 8.15 2j13A1 GLY 58 H -0.11 -0.11 -0.04 -0.55 8.43 7.63 2j13A1 GLY 58 HA2 -0.24 0.03 0.24 -0.51 4.01 3.53 2j13A1 GLY 58 HA3 -0.45 0.29 0.68 -0.51 4.01 4.02 2j13A1 TYR 59 H -0.03 0.04 0.03 -0.55 8.29 7.79 2j13A1 TYR 59 HA -0.00 0.27 0.91 -0.75 4.56 4.98 2j13A1 TYR 59 HB2 0.03 0.09 -0.22 -0.04 3.06 2.93 2j13A1 TYR 59 HB3 0.02 -0.04 -0.01 -0.04 2.98 2.91 2j13A1 TYR 59 HD2 0.03 0.03 -0.33 -0.04 7.15 6.84 2j13A1 TYR 59 HE2 0.03 0.13 -0.06 -0.04 6.85 6.90 2j13A1 THR 60 H 0.01 0.05 0.07 -0.55 8.28 7.85 2j13A1 THR 60 HA -0.03 0.11 0.46 -0.75 4.39 4.18 2j13A1 THR 60 HB -0.01 0.01 0.06 -0.04 4.32 4.34 2j13A1 THR 60 HG23 -0.15 0.04 -0.08 -0.04 1.22 0.98 2j13A1 GLY 61 H -0.04 0.11 -0.27 -0.55 8.43 7.67 2j13A1 GLY 61 HA2 -0.06 0.12 0.40 -0.51 4.01 3.96 2j13A1 GLY 61 HA3 -0.04 0.11 0.22 -0.51 4.01 3.79 2j13A1 LYS 62 H 0.03 0.09 -0.32 -0.55 8.42 7.66 2j13A1 LYS 62 HA 0.02 0.12 0.50 -0.75 4.32 4.21 2j13A1 LYS 62 HB2 0.13 0.06 0.15 -0.04 1.87 2.17 2j13A1 LYS 62 HB3 0.06 -0.02 0.03 -0.04 1.79 1.82 2j13A1 LYS 62 HG2 0.06 0.06 0.03 -0.04 1.46 1.56 2j13A1 LYS 62 HG3 0.05 -0.05 0.01 -0.04 1.46 1.43 2j13A1 LYS 62 HD2 0.25 0.05 0.07 -0.04 1.69 2.02 2j13A1 LYS 62 HD3 0.22 -0.04 0.05 -0.04 1.68 1.87 2j13A1 LYS 62 HE2 0.08 0.01 0.02 -0.04 2.99 3.06 2j13A1 LYS 62 HE3 0.09 0.03 0.02 -0.04 2.99 3.09 2j13A1 ILE 63 H 0.01 0.45 -0.06 -0.55 8.25 8.09 2j13A1 ILE 63 HA -0.00 0.02 0.50 -0.75 4.18 3.94 2j13A1 ILE 63 HB -0.13 0.09 0.14 -0.04 1.89 1.95 2j13A1 ILE 63 HG12 0.02 0.04 0.01 -0.04 1.49 1.52 2j13A1 ILE 63 HG13 -0.10 -0.06 -0.09 -0.04 1.21 0.91 2j13A1 ILE 63 HG23 -0.41 0.01 -0.22 -0.04 0.93 0.27 2j13A1 ILE 63 HD13 0.07 0.00 -0.06 -0.04 0.88 0.85 2j13A1 LEU 64 H -0.06 0.50 -0.18 -0.55 8.37 8.08 2j13A1 LEU 64 HA -0.01 0.05 0.31 -0.75 4.35 3.95 2j13A1 LEU 64 HB2 -0.06 0.05 0.14 -0.04 1.64 1.72 2j13A1 LEU 64 HB3 -0.02 0.04 -0.04 -0.04 1.64 1.58 2j13A1 LEU 64 HG -0.25 -0.02 -0.02 -0.04 1.64 1.31 2j13A1 LEU 64 HD13 -0.22 -0.04 -0.12 -0.04 0.93 0.51 2j13A1 LEU 64 HD23 -0.27 0.01 -0.11 -0.04 0.89 0.48 2j13A1 ASP 65 H -0.00 0.38 -0.29 -0.55 8.40 7.94 2j13A1 ASP 65 HA 0.01 0.05 0.40 -0.75 4.63 4.34 2j13A1 ASP 65 HB2 0.01 0.09 0.17 -0.04 2.71 2.94 2j13A1 ASP 65 HB3 0.01 -0.02 -0.01 -0.04 2.70 2.64 2j13A1 VAL 66 H 0.01 0.44 -0.14 -0.55 8.24 8.00 2j13A1 VAL 66 HA 0.01 0.02 0.52 -0.75 4.13 3.93 2j13A1 VAL 66 HB 0.01 0.10 0.18 -0.04 2.12 2.38 2j13A1 VAL 66 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.75 2j13A1 VAL 66 HG23 0.01 0.06 0.07 -0.04 0.95 1.06 2j13A1 LEU 67 H 0.03 0.55 -0.10 -0.55 8.37 8.30 2j13A1 LEU 67 HA 0.02 -0.01 0.32 -0.75 4.35 3.93 2j13A1 LEU 67 HB2 0.14 0.04 0.10 -0.04 1.64 1.88 2j13A1 LEU 67 HB3 0.25 0.28 0.05 -0.04 1.64 2.17 2j13A1 LEU 67 HG 0.03 0.08 -0.02 -0.04 1.64 1.69 2j13A1 LEU 67 HD13 -0.05 -0.04 -0.18 -0.04 0.93 0.62 2j13A1 LEU 67 HD23 0.05 0.00 -0.15 -0.04 0.89 0.75 2j13A1 LYS 68 H 0.06 0.44 -0.27 -0.55 8.42 8.09 2j13A1 LYS 68 HA 0.04 0.11 0.49 -0.75 4.32 4.21 2j13A1 LYS 68 HB2 0.05 0.04 0.12 -0.04 1.87 2.04 2j13A1 LYS 68 HB3 0.03 0.07 0.18 -0.04 1.79 2.02 2j13A1 LYS 68 HG2 0.01 -0.01 -0.13 -0.04 1.46 1.29 2j13A1 LYS 68 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 2j13A1 LYS 68 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.63 2j13A1 LYS 68 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 2j13A1 LYS 68 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2j13A1 LYS 68 HE3 0.00 0.05 -0.00 -0.04 2.99 2.99 2j13A1 GLU 69 H 0.02 0.47 -0.07 -0.55 8.60 8.47 2j13A1 GLU 69 HA 0.01 0.00 0.41 -0.75 4.29 3.95 2j13A1 GLU 69 HB2 0.00 0.00 0.24 -0.04 2.09 2.29 2j13A1 GLU 69 HB3 0.00 0.00 0.01 -0.04 1.99 1.96 2j13A1 GLU 69 HG2 0.01 -0.04 0.06 -0.04 2.34 2.32 2j13A1 GLU 69 HG3 0.01 0.24 0.11 -0.04 2.34 2.65 2j13A1 LYS 70 H -0.00 0.52 -0.18 -0.55 8.42 8.20 2j13A1 LYS 70 HA -0.01 0.11 0.56 -0.75 4.32 4.23 2j13A1 LYS 70 HB2 -0.06 0.02 -0.04 -0.04 1.87 1.75 2j13A1 LYS 70 HB3 -0.06 -0.01 0.03 -0.04 1.79 1.70 2j13A1 LYS 70 HG2 -0.02 0.04 0.04 -0.04 1.46 1.48 2j13A1 LYS 70 HG3 -0.05 -0.09 -0.02 -0.04 1.46 1.26 2j13A1 LYS 70 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.63 2j13A1 LYS 70 HD3 -0.01 0.06 -0.12 -0.04 1.68 1.57 2j13A1 LYS 70 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2j13A1 LYS 70 HE3 -0.01 -0.03 0.05 -0.04 2.99 2.96 2j13A1 LYS 71 H 0.01 0.20 -0.52 -0.55 8.42 7.55 2j13A1 LYS 71 HA 0.01 0.06 0.33 -0.75 4.32 3.97 2j13A1 LYS 71 HB2 0.01 0.08 -0.02 -0.04 1.87 1.90 2j13A1 LYS 71 HB3 0.01 -0.06 0.17 -0.04 1.79 1.86 2j13A1 LYS 71 HG2 0.01 0.07 -0.17 -0.04 1.46 1.32 2j13A1 LYS 71 HG3 0.00 -0.08 -0.02 -0.04 1.46 1.33 2j13A1 LYS 71 HD2 -0.00 -0.08 0.04 -0.04 1.69 1.60 2j13A1 LYS 71 HD3 0.00 0.08 0.12 -0.04 1.68 1.84 2j13A1 LYS 71 HE2 0.00 0.04 0.06 -0.04 2.99 3.05 2j13A1 LYS 71 HE3 -0.00 -0.10 0.03 -0.04 2.99 2.87 2j13A1 VAL 72 H 0.03 0.49 0.04 -0.55 8.24 8.26 2j13A1 VAL 72 HA 0.02 0.24 0.87 -0.75 4.13 4.51 2j13A1 VAL 72 HB -0.09 -0.12 0.02 -0.04 2.12 1.90 2j13A1 VAL 72 HG13 -0.22 -0.03 -0.19 -0.04 0.97 0.48 2j13A1 VAL 72 HG23 -0.31 0.02 -0.20 -0.04 0.95 0.43 2j13A1 PRO 73 HA 0.27 0.13 0.60 -0.51 4.44 4.93 2j13A1 PRO 73 HB2 0.13 -0.11 -0.10 -0.04 2.28 2.16 2j13A1 PRO 73 HB3 0.08 0.12 0.04 -0.04 2.02 2.22 2j13A1 PRO 73 HG2 0.13 0.00 -0.34 -0.04 2.03 1.78 2j13A1 PRO 73 HG3 0.09 0.01 -0.03 -0.04 2.03 2.06 2j13A1 PRO 73 HD2 0.13 0.06 0.11 -0.04 3.68 3.93 2j13A1 PRO 73 HD3 0.08 0.29 0.11 -0.04 3.65 4.09 2j13A1 ALA 74 H 0.60 0.24 0.21 -0.55 8.40 8.90 2j13A1 ALA 74 HA 0.03 0.31 0.72 -0.75 4.34 4.64 2j13A1 ALA 74 HB3 -0.16 -0.01 -0.17 -0.04 1.41 1.03 2j13A1 THR 75 H -0.12 0.49 0.36 -0.55 8.28 8.46 2j13A1 THR 75 HA -0.05 0.36 1.05 -0.75 4.39 4.98 2j13A1 THR 75 HB -0.23 0.02 0.12 -0.04 4.32 4.18 2j13A1 THR 75 HG23 -0.80 -0.00 -0.30 -0.04 1.22 0.08 2j13A1 PHE 76 H 0.08 0.60 0.27 -0.55 8.34 8.74 2j13A1 PHE 76 HA -0.03 0.19 0.84 -0.75 4.62 4.86 2j13A1 PHE 76 HB2 -0.10 0.02 0.14 -0.04 3.15 3.17 2j13A1 PHE 76 HB3 -0.15 -0.04 -0.10 -0.04 3.06 2.74 2j13A1 PHE 76 HD2 -0.14 0.03 -0.15 -0.04 7.28 6.98 2j13A1 PHE 76 HE2 -0.77 0.01 -0.15 -0.04 7.38 6.43 2j13A1 PHE 76 HZ -0.52 0.03 -0.19 -0.04 7.32 6.61 2j13A1 PHE 77 H 0.08 0.76 0.28 -0.55 8.34 8.92 2j13A1 PHE 77 HA 0.03 0.07 0.48 -0.75 4.62 4.44 2j13A1 PHE 77 HB2 -0.28 -0.03 0.17 -0.04 3.15 2.97 2j13A1 PHE 77 HB3 -0.14 0.05 -0.20 -0.04 3.06 2.73 2j13A1 PHE 77 HD2 -0.07 0.05 -0.19 -0.04 7.28 7.03 2j13A1 PHE 77 HE2 -0.02 -0.00 -0.34 -0.04 7.38 6.98 2j13A1 PHE 77 HZ -0.09 0.02 -0.19 -0.04 7.32 7.02 2j13A1 VAL 78 H 0.11 0.68 0.26 -0.55 8.24 8.74 2j13A1 VAL 78 HA -0.04 0.17 0.80 -0.75 4.13 4.30 2j13A1 VAL 78 HB 0.06 -0.01 0.05 -0.04 2.12 2.18 2j13A1 VAL 78 HG13 -0.07 0.02 -0.15 -0.04 0.97 0.73 2j13A1 VAL 78 HG23 0.08 0.06 0.01 -0.04 0.95 1.06 2j13A1 THR 79 H 0.08 0.36 0.30 -0.55 8.28 8.48 2j13A1 THR 79 HA 0.07 0.36 0.87 -0.75 4.39 4.93 2j13A1 THR 79 HB -0.03 0.11 0.18 -0.04 4.32 4.55 2j13A1 THR 79 HG23 0.14 0.07 -0.04 -0.04 1.22 1.35 2j13A1 GLY 80 H -0.38 0.46 0.40 -0.55 8.43 8.36 2j13A1 GLY 80 HA2 -0.96 0.05 0.47 -0.51 4.01 3.06 2j13A1 GLY 80 HA3 -2.41 0.09 0.43 -0.51 4.01 1.61 2j13A1 HIS 81 H -0.27 0.26 0.03 -0.55 8.41 7.89 2j13A1 HIS 81 HA -0.21 0.10 0.43 -0.75 4.63 4.20 2j13A1 HIS 81 HB2 -0.12 0.06 0.14 -0.04 3.26 3.30 2j13A1 HIS 81 HB3 -0.08 -0.01 0.11 -0.04 3.20 3.18 2j13A1 HIS 81 HD2 -0.00 0.04 -0.14 -0.04 6.97 6.82 2j13A1 HIS 81 HE1 -0.02 0.03 0.01 -0.04 7.75 7.72 2j13A1 TYR 82 H 0.07 0.08 -0.31 -0.55 8.29 7.58 2j13A1 TYR 82 HA -0.17 0.02 0.26 -0.75 4.56 3.92 2j13A1 TYR 82 HB2 -0.01 -0.01 0.01 -0.04 3.06 3.01 2j13A1 TYR 82 HB3 -0.05 0.11 0.12 -0.04 2.98 3.11 2j13A1 TYR 82 HD2 -0.04 -0.02 -0.42 -0.04 7.15 6.63 2j13A1 TYR 82 HE2 -0.08 -0.02 -0.20 -0.04 6.85 6.51 2j13A1 ILE 83 H -0.05 0.54 -0.12 -0.55 8.25 8.07 2j13A1 ILE 83 HA 0.01 -0.04 0.25 -0.75 4.18 3.64 2j13A1 ILE 83 HB -0.14 0.09 0.12 -0.04 1.89 1.92 2j13A1 ILE 83 HG12 0.06 -0.04 -0.05 -0.04 1.49 1.42 2j13A1 ILE 83 HG13 0.04 0.06 -0.02 -0.04 1.21 1.25 2j13A1 ILE 83 HG23 0.05 -0.00 -0.19 -0.04 0.93 0.75 2j13A1 ILE 83 HD13 0.07 -0.02 -0.13 -0.04 0.88 0.76 2j13A1 LYS 84 H -0.20 0.57 -0.20 -0.55 8.42 8.03 2j13A1 LYS 84 HA -0.04 0.05 0.35 -0.75 4.32 3.93 2j13A1 LYS 84 HB2 -0.15 0.05 0.11 -0.04 1.87 1.84 2j13A1 LYS 84 HB3 -0.03 -0.02 0.03 -0.04 1.79 1.72 2j13A1 LYS 84 HG2 -0.06 0.06 0.07 -0.04 1.46 1.49 2j13A1 LYS 84 HG3 0.12 -0.05 -0.02 -0.04 1.46 1.47 2j13A1 LYS 84 HD2 0.12 0.00 0.00 -0.04 1.69 1.77 2j13A1 LYS 84 HD3 0.38 -0.02 -0.01 -0.04 1.68 1.99 2j13A1 LYS 84 HE2 0.21 -0.02 -0.01 -0.04 2.99 3.13 2j13A1 LYS 84 HE3 0.08 0.01 0.02 -0.04 2.99 3.05 2j13A1 THR 85 H -0.31 0.38 -0.28 -0.55 8.28 7.52 2j13A1 THR 85 HA -0.20 0.18 0.76 -0.75 4.39 4.38 2j13A1 THR 85 HB -0.31 -0.06 0.13 -0.04 4.32 4.04 2j13A1 THR 85 HG23 -0.41 0.00 -0.01 -0.04 1.22 0.76 2j13A1 GLN 86 H -0.30 0.46 -0.21 -0.55 8.47 7.88 2j13A1 GLN 86 HA -0.25 0.15 0.84 -0.75 4.36 4.35 2j13A1 GLN 86 HB2 -0.91 0.11 0.07 -0.04 2.15 1.38 2j13A1 GLN 86 HB3 -0.43 -0.19 0.13 -0.04 2.02 1.50 2j13A1 GLN 86 HG2 -0.64 0.02 -0.42 -0.04 2.40 1.32 2j13A1 GLN 86 HG3 -1.05 -0.12 -0.10 -0.04 2.39 1.09 2j13A1 GLN 86 HE21 -0.24 0.02 0.00 -0.04 6.97 6.72 2j13A1 GLN 86 HE22 -0.34 -0.04 -0.07 -0.04 7.69 7.20 2j13A1 LYS 87 H -0.13 0.29 -0.10 -0.55 8.42 7.93 2j13A1 LYS 87 HA -0.06 0.00 0.28 -0.75 4.32 3.79 2j13A1 LYS 87 HB2 -0.06 0.00 0.11 -0.04 1.87 1.88 2j13A1 LYS 87 HB3 -0.05 0.00 -0.01 -0.04 1.79 1.70 2j13A1 LYS 87 HG2 -0.02 -0.08 0.08 -0.04 1.46 1.40 2j13A1 LYS 87 HG3 -0.01 0.09 0.05 -0.04 1.46 1.54 2j13A1 LYS 87 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.62 2j13A1 LYS 87 HD3 -0.00 0.08 0.02 -0.04 1.68 1.74 2j13A1 LYS 87 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.95 2j13A1 LYS 87 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 2j13A1 ASP 88 H -0.09 0.14 -0.23 -0.55 8.40 7.68 2j13A1 ASP 88 HA -0.05 0.16 0.41 -0.75 4.63 4.40 2j13A1 ASP 88 HB2 -0.08 -0.04 0.06 -0.04 2.71 2.62 2j13A1 ASP 88 HB3 -0.06 0.06 -0.01 -0.04 2.70 2.65 2j13A1 LEU 89 H -0.10 0.14 -0.18 -0.55 8.37 7.68 2j13A1 LEU 89 HA -0.08 0.09 0.43 -0.75 4.35 4.03 2j13A1 LEU 89 HB2 -0.09 0.12 0.09 -0.04 1.64 1.72 2j13A1 LEU 89 HB3 -0.05 -0.01 -0.06 -0.04 1.64 1.48 2j13A1 LEU 89 HG -0.10 0.01 -0.02 -0.04 1.64 1.50 2j13A1 LEU 89 HD13 -0.08 -0.01 -0.02 -0.04 0.93 0.77 2j13A1 LEU 89 HD23 -0.09 0.00 -0.11 -0.04 0.89 0.65 2j13A1 LEU 90 H -0.04 0.47 -0.17 -0.55 8.37 8.09 2j13A1 LEU 90 HA -0.03 0.00 0.41 -0.75 4.35 3.98 2j13A1 LEU 90 HB2 0.02 0.04 0.04 -0.04 1.64 1.70 2j13A1 LEU 90 HB3 -0.01 0.00 0.10 -0.04 1.64 1.70 2j13A1 LEU 90 HG 0.03 0.00 -0.06 -0.04 1.64 1.57 2j13A1 LEU 90 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 2j13A1 LEU 90 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 2j13A1 LEU 91 H -0.03 0.52 -0.16 -0.55 8.37 8.15 2j13A1 LEU 91 HA -0.01 0.07 0.51 -0.75 4.35 4.16 2j13A1 LEU 91 HB2 -0.03 0.07 0.16 -0.04 1.64 1.81 2j13A1 LEU 91 HB3 -0.02 0.01 0.05 -0.04 1.64 1.64 2j13A1 LEU 91 HG -0.01 0.01 0.06 -0.04 1.64 1.65 2j13A1 LEU 91 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 2j13A1 LEU 91 HD23 0.00 0.06 0.06 -0.04 0.89 0.96 2j13A1 ARG 92 H -0.05 0.39 -0.18 -0.55 8.46 8.07 2j13A1 ARG 92 HA -0.02 0.07 0.51 -0.75 4.34 4.14 2j13A1 ARG 92 HB2 -0.09 0.09 0.15 -0.04 1.90 2.01 2j13A1 ARG 92 HB3 -0.05 -0.02 -0.04 -0.04 1.80 1.65 2j13A1 ARG 92 HG2 -0.03 0.03 0.02 -0.04 1.67 1.64 2j13A1 ARG 92 HG3 -0.05 0.13 0.03 -0.04 1.67 1.74 2j13A1 ARG 92 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 2j13A1 ARG 92 HD3 -0.06 -0.11 -0.03 -0.04 3.22 2.97 2j13A1 MET 93 H -0.09 0.44 -0.21 -0.55 8.47 8.06 2j13A1 MET 93 HA 0.05 0.03 0.34 -0.75 4.52 4.19 2j13A1 MET 93 HB2 -0.07 0.18 0.16 -0.04 2.15 2.38 2j13A1 MET 93 HB3 -0.03 -0.04 -0.09 -0.04 2.03 1.83 2j13A1 MET 93 HG2 -1.10 -0.04 -0.06 -0.04 2.63 1.39 2j13A1 MET 93 HG3 -0.40 0.14 -0.02 -0.04 2.56 2.25 2j13A1 MET 93 HE3 -0.45 -0.03 -0.18 -0.04 2.10 1.40 2j13A1 LYS 94 H 0.00 0.36 -0.16 -0.55 8.42 8.07 2j13A1 LYS 94 HA 0.04 0.00 0.40 -0.75 4.32 4.01 2j13A1 LYS 94 HB2 0.03 -0.10 0.09 -0.04 1.87 1.85 2j13A1 LYS 94 HB3 0.01 0.00 0.17 -0.04 1.79 1.94 2j13A1 LYS 94 HG2 0.02 0.00 0.02 -0.04 1.46 1.46 2j13A1 LYS 94 HG3 0.03 0.00 -0.08 -0.04 1.46 1.37 2j13A1 LYS 94 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 2j13A1 LYS 94 HD3 0.01 -0.02 -0.38 -0.04 1.68 1.24 2j13A1 LYS 94 HE2 0.02 0.00 -0.07 -0.04 2.99 2.90 2j13A1 LYS 94 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2j13A1 ASP 95 H 0.00 0.56 -0.06 -0.55 8.40 8.35 2j13A1 ASP 95 HA -0.01 0.06 0.36 -0.75 4.63 4.29 2j13A1 ASP 95 HB2 -0.01 -0.00 0.16 -0.04 2.71 2.82 2j13A1 ASP 95 HB3 -0.01 -0.04 0.06 -0.04 2.70 2.67 2j13A1 GLU 96 H -0.00 0.45 -0.32 -0.55 8.60 8.18 2j13A1 GLU 96 HA -0.05 0.18 0.78 -0.75 4.29 4.44 2j13A1 GLU 96 HB2 0.06 0.04 0.07 -0.04 2.09 2.22 2j13A1 GLU 96 HB3 -0.01 -0.03 0.15 -0.04 1.99 2.06 2j13A1 GLU 96 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.25 2j13A1 GLU 96 HG3 -0.00 -0.06 -0.08 -0.04 2.34 2.16 2j13A1 GLY 97 H -0.08 0.32 -0.33 -0.55 8.43 7.80 2j13A1 GLY 97 HA2 -0.07 0.02 0.27 -0.51 4.01 3.72 2j13A1 GLY 97 HA3 -0.17 0.08 0.35 -0.51 4.01 3.76 2j13A1 HIS 98 H -0.07 0.41 0.04 -0.55 8.41 8.25 2j13A1 HIS 98 HA 0.10 0.09 0.84 -0.75 4.63 4.91 2j13A1 HIS 98 HB2 0.14 -0.00 0.04 -0.04 3.26 3.40 2j13A1 HIS 98 HB3 0.29 0.07 0.17 -0.04 3.20 3.70 2j13A1 HIS 98 HD2 0.03 -0.01 -0.06 -0.04 6.97 6.87 2j13A1 HIS 98 HE1 0.09 0.38 0.04 -0.04 7.75 8.22 2j13A1 ILE 99 H 0.20 0.51 0.40 -0.55 8.25 8.81 2j13A1 ILE 99 HA 0.11 0.19 0.90 -0.75 4.18 4.63 2j13A1 ILE 99 HB 0.05 -0.08 0.15 -0.04 1.89 1.98 2j13A1 ILE 99 HG12 0.13 0.09 -0.00 -0.04 1.49 1.66 2j13A1 ILE 99 HG13 0.11 0.08 -0.19 -0.04 1.21 1.16 2j13A1 ILE 99 HG23 0.19 -0.01 -0.16 -0.04 0.93 0.91 2j13A1 ILE 99 HD13 0.13 -0.03 0.00 -0.04 0.88 0.94 2j13A1 ILE 100 H 0.09 0.23 0.13 -0.55 8.25 8.14 2j13A1 ILE 100 HA 0.05 0.16 1.00 -0.75 4.18 4.64 2j13A1 ILE 100 HB 0.07 0.00 0.17 -0.04 1.89 2.08 2j13A1 ILE 100 HG12 0.05 -0.02 -0.04 -0.04 1.49 1.43 2j13A1 ILE 100 HG13 0.08 -0.01 -0.20 -0.04 1.21 1.04 2j13A1 ILE 100 HG23 0.05 0.02 0.02 -0.04 0.93 0.98 2j13A1 ILE 100 HD13 0.04 0.02 0.01 -0.04 0.88 0.90 2j13A1 GLY 101 H -0.18 0.61 0.18 -0.55 8.43 8.49 2j13A1 GLY 101 HA2 0.05 0.14 0.88 -0.51 4.01 4.58 2j13A1 GLY 101 HA3 -0.45 -0.00 0.23 -0.51 4.01 3.27 2j13A1 ASN 102 H 0.28 0.72 0.36 -0.55 8.53 9.34 2j13A1 ASN 102 HA 0.17 0.13 0.72 -0.75 4.76 5.02 2j13A1 ASN 102 HB2 0.07 0.04 0.02 -0.04 2.88 2.96 2j13A1 ASN 102 HB3 0.01 0.05 0.21 -0.04 2.79 3.01 2j13A1 ASN 102 HD21 -0.00 0.28 0.20 -0.04 7.03 7.46 2j13A1 ASN 102 HD22 -0.07 0.05 -0.02 -0.04 7.74 7.66 2j13A1 HIS 103 H 0.25 0.67 0.24 -0.55 8.41 9.02 2j13A1 HIS 103 HA 0.07 0.36 0.85 -0.75 4.63 5.16 2j13A1 HIS 103 HB2 0.19 -0.14 -0.55 -0.04 3.26 2.72 2j13A1 HIS 103 HB3 0.12 -0.03 -0.51 -0.04 3.20 2.74 2j13A1 HIS 103 HD2 0.12 -0.11 -0.15 -0.04 6.97 6.78 2j13A1 HIS 103 HE1 -0.06 0.08 -0.27 -0.04 7.75 7.44 2j13A1 SER 104 H 0.18 0.04 -0.08 -0.55 8.46 8.05 2j13A1 SER 104 HA 0.21 0.20 0.36 -0.75 4.49 4.50 2j13A1 SER 104 HB2 0.34 -0.08 0.09 -0.04 3.95 4.26 2j13A1 SER 104 HB3 0.37 0.09 -0.26 -0.04 3.93 4.09 2j13A1 TRP 105 H 0.35 0.35 0.32 -0.55 7.97 8.44 2j13A1 TRP 105 HA 0.10 -0.06 0.55 -0.75 4.62 4.46 2j13A1 TRP 105 HB2 0.06 0.11 0.22 -0.04 3.23 3.58 2j13A1 TRP 105 HB3 0.06 -0.04 0.20 -0.04 3.23 3.41 2j13A1 TRP 105 HD1 0.06 0.01 -0.19 -0.04 7.22 7.07 2j13A1 TRP 105 HE1 0.06 0.05 -0.07 -0.04 10.20 10.20 2j13A1 TRP 105 HE3 0.06 -0.06 -0.19 -0.04 7.59 7.36 2j13A1 TRP 105 HZ2 0.04 0.05 -0.04 -0.04 7.44 7.45 2j13A1 TRP 105 HZ3 0.05 0.10 -0.11 -0.04 7.13 7.13 2j13A1 TRP 105 HH2 0.03 0.06 -0.02 -0.04 7.19 7.22 2j13A1 SER 106 H 0.28 0.08 0.07 -0.55 8.46 8.34 2j13A1 SER 106 HA 0.06 0.19 0.90 -0.75 4.49 4.89 2j13A1 SER 106 HB2 0.16 0.07 0.12 -0.04 3.95 4.26 2j13A1 SER 106 HB3 0.36 0.00 -0.03 -0.04 3.93 4.21 2j13A1 HIS 107 H 0.16 -0.00 -0.17 -0.55 8.41 7.85 2j13A1 HIS 107 HA -0.08 0.13 0.31 -0.75 4.63 4.23 2j13A1 HIS 107 HB2 -0.04 -0.07 -0.21 -0.04 3.26 2.91 2j13A1 HIS 107 HB3 -0.02 0.16 0.09 -0.04 3.20 3.38 2j13A1 HIS 107 HD2 -0.51 0.16 0.06 -0.04 6.97 6.63 2j13A1 HIS 107 HE1 0.02 0.00 0.01 -0.04 7.75 7.73 2j13A1 PRO 108 HA 0.04 0.14 0.59 -0.51 4.44 4.69 2j13A1 PRO 108 HB2 0.11 0.13 -0.17 -0.04 2.28 2.31 2j13A1 PRO 108 HB3 0.09 0.04 -0.04 -0.04 2.02 2.07 2j13A1 PRO 108 HG2 0.30 0.02 -0.20 -0.04 2.03 2.12 2j13A1 PRO 108 HG3 0.15 -0.00 -0.09 -0.04 2.03 2.05 2j13A1 PRO 108 HD2 0.20 -0.02 0.10 -0.04 3.68 3.92 2j13A1 PRO 108 HD3 0.16 -0.02 -0.23 -0.04 3.65 3.51 2j13A1 ASP 109 H 0.01 0.15 0.09 -0.55 8.40 8.11 2j13A1 ASP 109 HA -0.08 0.18 0.67 -0.75 4.63 4.64 2j13A1 ASP 109 HB2 0.02 0.01 0.13 -0.04 2.71 2.83 2j13A1 ASP 109 HB3 0.02 -0.09 -0.03 -0.04 2.70 2.57 2j13A1 PHE 110 H 0.04 0.32 0.13 -0.55 8.34 8.28 2j13A1 PHE 110 HA -0.00 0.04 0.22 -0.75 4.62 4.13 2j13A1 PHE 110 HB2 0.03 0.12 0.08 -0.04 3.15 3.34 2j13A1 PHE 110 HB3 0.02 -0.04 -0.00 -0.04 3.06 2.99 2j13A1 PHE 110 HD2 -0.01 -0.00 -0.11 -0.04 7.28 7.12 2j13A1 PHE 110 HE2 -0.05 -0.02 -0.08 -0.04 7.38 7.19 2j13A1 PHE 110 HZ -0.05 -0.03 -0.15 -0.04 7.32 7.05 2j13A1 THR 111 H 0.11 0.09 -0.37 -0.55 8.28 7.57 2j13A1 THR 111 HA 0.06 0.07 0.42 -0.75 4.39 4.20 2j13A1 THR 111 HB -0.01 0.13 -0.01 -0.04 4.32 4.39 2j13A1 THR 111 HG23 0.01 -0.01 -0.27 -0.04 1.22 0.91 2j13A1 ALA 112 H 0.07 0.40 -0.53 -0.55 8.40 7.80 2j13A1 ALA 112 HA 0.02 0.17 0.64 -0.75 4.34 4.42 2j13A1 ALA 112 HB3 0.03 0.01 0.04 -0.04 1.41 1.46 2j13A1 VAL 113 H 0.05 0.32 -0.27 -0.55 8.24 7.79 2j13A1 VAL 113 HA 0.02 0.20 0.94 -0.75 4.13 4.54 2j13A1 VAL 113 HB 0.01 -0.12 0.02 -0.04 2.12 1.99 2j13A1 VAL 113 HG13 0.06 0.04 -0.23 -0.04 0.97 0.80 2j13A1 VAL 113 HG23 -0.01 0.04 -0.11 -0.04 0.95 0.83 2j13A1 ASN 114 H 0.01 0.09 0.13 -0.55 8.53 8.21 2j13A1 ASN 114 HA 0.01 0.00 0.63 -0.75 4.76 4.64 2j13A1 ASN 114 HB2 0.00 0.00 0.11 -0.04 2.88 2.95 2j13A1 ASN 114 HB3 0.00 0.00 0.17 -0.04 2.79 2.92 2j13A1 ASN 114 HD21 0.01 0.09 0.02 -0.04 7.03 7.10 2j13A1 ASN 114 HD22 0.00 0.00 0.04 -0.04 7.74 7.75 2j13A1 ASP 115 H 0.00 0.25 0.16 -0.55 8.40 8.27 2j13A1 ASP 115 HA -0.02 0.14 0.26 -0.75 4.63 4.25 2j13A1 ASP 115 HB2 0.00 -0.01 0.12 -0.04 2.71 2.78 2j13A1 ASP 115 HB3 0.00 0.09 -0.02 -0.04 2.70 2.73 2j13A1 GLU 116 H -0.01 0.11 -0.03 -0.55 8.60 8.13 2j13A1 GLU 116 HA -0.02 0.15 0.51 -0.75 4.29 4.19 2j13A1 GLU 116 HB2 -0.01 0.08 -0.00 -0.04 2.09 2.12 2j13A1 GLU 116 HB3 -0.01 0.10 0.10 -0.04 1.99 2.14 2j13A1 GLU 116 HG2 -0.01 -0.16 -0.01 -0.04 2.34 2.12 2j13A1 GLU 116 HG3 -0.01 0.13 0.00 -0.04 2.34 2.42 2j13A1 LYS 117 H -0.02 0.05 -0.37 -0.55 8.42 7.53 2j13A1 LYS 117 HA -0.02 0.10 0.39 -0.75 4.32 4.04 2j13A1 LYS 117 HB2 -0.00 0.01 0.07 -0.04 1.87 1.90 2j13A1 LYS 117 HB3 -0.01 0.08 0.07 -0.04 1.79 1.89 2j13A1 LYS 117 HG2 0.02 0.05 -0.01 -0.04 1.46 1.48 2j13A1 LYS 117 HG3 0.01 -0.00 -0.18 -0.04 1.46 1.24 2j13A1 LYS 117 HD2 0.00 -0.08 0.10 -0.04 1.69 1.67 2j13A1 LYS 117 HD3 0.01 0.05 0.01 -0.04 1.68 1.71 2j13A1 LYS 117 HE2 0.05 0.07 -0.02 -0.04 2.99 3.05 2j13A1 LYS 117 HE3 0.07 -0.02 -0.04 -0.04 2.99 2.95 2j13A1 LEU 118 H -0.06 0.58 -0.10 -0.55 8.37 8.24 2j13A1 LEU 118 HA -0.22 0.00 0.41 -0.75 4.35 3.79 2j13A1 LEU 118 HB2 -0.17 0.00 0.02 -0.04 1.64 1.45 2j13A1 LEU 118 HB3 -0.12 0.00 0.08 -0.04 1.64 1.56 2j13A1 LEU 118 HG -0.30 0.00 -0.23 -0.04 1.64 1.07 2j13A1 LEU 118 HD13 -1.18 -0.02 0.02 -0.04 0.93 -0.29 2j13A1 LEU 118 HD23 -0.17 0.01 -0.05 -0.04 0.89 0.63 2j13A1 ARG 119 H -0.06 0.57 -0.23 -0.55 8.46 8.20 2j13A1 ARG 119 HA -0.03 0.07 0.38 -0.75 4.34 4.01 2j13A1 ARG 119 HB2 -0.02 0.08 0.19 -0.04 1.90 2.11 2j13A1 ARG 119 HB3 -0.01 0.00 0.05 -0.04 1.80 1.80 2j13A1 ARG 119 HG2 -0.01 0.00 0.02 -0.04 1.67 1.65 2j13A1 ARG 119 HG3 -0.02 0.12 0.06 -0.04 1.67 1.79 2j13A1 ARG 119 HD2 -0.00 -0.03 -0.00 -0.04 3.22 3.14 2j13A1 ARG 119 HD3 0.00 0.05 0.01 -0.04 3.22 3.24 2j13A1 GLU 120 H -0.04 0.44 -0.18 -0.55 8.60 8.28 2j13A1 GLU 120 HA -0.03 0.04 0.41 -0.75 4.29 3.95 2j13A1 GLU 120 HB2 -0.04 0.05 0.18 -0.04 2.09 2.24 2j13A1 GLU 120 HB3 -0.08 -0.04 0.04 -0.04 1.99 1.87 2j13A1 GLU 120 HG2 -0.05 -0.01 0.03 -0.04 2.34 2.27 2j13A1 GLU 120 HG3 -0.03 0.15 0.11 -0.04 2.34 2.53 2j13A1 GLU 121 H -0.03 0.65 -0.09 -0.55 8.60 8.59 2j13A1 GLU 121 HA 0.15 -0.07 0.45 -0.75 4.29 4.07 2j13A1 GLU 121 HB2 -0.10 0.17 0.20 -0.04 2.09 2.31 2j13A1 GLU 121 HB3 0.10 -0.15 0.09 -0.04 1.99 1.98 2j13A1 GLU 121 HG2 0.04 0.15 0.07 -0.04 2.34 2.56 2j13A1 GLU 121 HG3 0.05 0.01 -0.05 -0.04 2.34 2.30 2j13A1 LEU 122 H -0.04 0.52 -0.22 -0.55 8.37 8.09 2j13A1 LEU 122 HA 0.01 -0.03 0.66 -0.75 4.35 4.24 2j13A1 LEU 122 HB2 -0.02 0.12 0.15 -0.04 1.64 1.85 2j13A1 LEU 122 HB3 -0.20 0.03 -0.01 -0.04 1.64 1.42 2j13A1 LEU 122 HG -0.26 0.02 0.01 -0.04 1.64 1.36 2j13A1 LEU 122 HD13 -0.15 0.02 -0.07 -0.04 0.93 0.70 2j13A1 LEU 122 HD23 -0.06 -0.02 -0.08 -0.04 0.89 0.68 2j13A1 THR 123 H 0.04 0.72 0.12 -0.55 8.28 8.61 2j13A1 THR 123 HA 0.13 0.05 0.33 -0.75 4.39 4.14 2j13A1 THR 123 HB 0.01 -0.00 0.14 -0.04 4.32 4.43 2j13A1 THR 123 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.17 2j13A1 SER 124 H 0.03 0.60 -0.11 -0.55 8.46 8.43 2j13A1 SER 124 HA -0.04 0.06 0.42 -0.75 4.49 4.17 2j13A1 SER 124 HB2 -0.62 -0.03 0.04 -0.04 3.95 3.29 2j13A1 SER 124 HB3 -0.27 0.03 0.12 -0.04 3.93 3.78 2j13A1 VAL 125 H 0.29 0.25 -0.25 -0.55 8.24 7.98 2j13A1 VAL 125 HA 0.43 0.03 0.49 -0.75 4.13 4.33 2j13A1 VAL 125 HB 0.19 0.14 0.14 -0.04 2.12 2.54 2j13A1 VAL 125 HG13 0.15 -0.01 -0.11 -0.04 0.97 0.95 2j13A1 VAL 125 HG23 0.30 -0.02 -0.16 -0.04 0.95 1.03 2j13A1 THR 126 H 0.15 0.52 -0.09 -0.55 8.28 8.32 2j13A1 THR 126 HA 0.15 -0.01 0.38 -0.75 4.39 4.15 2j13A1 THR 126 HB 0.17 0.07 0.17 -0.04 4.32 4.69 2j13A1 THR 126 HG23 0.14 0.00 -0.08 -0.04 1.22 1.25 2j13A1 GLU 127 H 0.11 0.65 -0.07 -0.55 8.60 8.74 2j13A1 GLU 127 HA 0.07 0.05 0.37 -0.75 4.29 4.02 2j13A1 GLU 127 HB2 0.05 0.06 0.13 -0.04 2.09 2.29 2j13A1 GLU 127 HB3 0.04 -0.03 0.02 -0.04 1.99 1.97 2j13A1 GLU 127 HG2 0.04 -0.01 0.03 -0.04 2.34 2.35 2j13A1 GLU 127 HG3 0.05 0.15 0.11 -0.04 2.34 2.62 2j13A1 GLU 128 H 0.17 0.47 -0.22 -0.55 8.60 8.47 2j13A1 GLU 128 HA 0.12 0.02 0.49 -0.75 4.29 4.17 2j13A1 GLU 128 HB2 0.37 0.16 0.16 -0.04 2.09 2.74 2j13A1 GLU 128 HB3 0.29 0.01 0.11 -0.04 1.99 2.36 2j13A1 GLU 128 HG2 0.35 -0.06 -0.03 -0.04 2.34 2.55 2j13A1 GLU 128 HG3 0.17 -0.04 -0.05 -0.04 2.34 2.37 2j13A1 ILE 129 H 0.14 0.76 -0.06 -0.55 8.25 8.54 2j13A1 ILE 129 HA 0.08 -0.06 0.43 -0.75 4.18 3.88 2j13A1 ILE 129 HB 0.10 0.15 0.13 -0.04 1.89 2.24 2j13A1 ILE 129 HG12 0.08 -0.10 -0.01 -0.04 1.49 1.42 2j13A1 ILE 129 HG13 0.12 0.06 0.03 -0.04 1.21 1.37 2j13A1 ILE 129 HG23 0.07 0.00 -0.16 -0.04 0.93 0.81 2j13A1 ILE 129 HD13 0.11 0.01 -0.22 -0.04 0.88 0.74 2j13A1 LYS 130 H 0.08 0.56 -0.15 -0.55 8.42 8.35 2j13A1 LYS 130 HA 0.05 0.09 0.32 -0.75 4.32 4.03 2j13A1 LYS 130 HB2 0.06 0.04 0.15 -0.04 1.87 2.08 2j13A1 LYS 130 HB3 0.04 -0.02 -0.02 -0.04 1.79 1.75 2j13A1 LYS 130 HG2 0.05 0.28 -0.09 -0.04 1.46 1.66 2j13A1 LYS 130 HG3 0.07 -0.06 -0.05 -0.04 1.46 1.38 2j13A1 LYS 130 HD2 0.06 -0.06 -0.12 -0.04 1.69 1.53 2j13A1 LYS 130 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.65 2j13A1 LYS 130 HE2 0.04 0.22 -0.07 -0.04 2.99 3.13 2j13A1 LYS 130 HE3 0.06 -0.13 -0.07 -0.04 2.99 2.82 2j13A1 LYS 131 H 0.06 0.58 -0.11 -0.55 8.42 8.39 2j13A1 LYS 131 HA 0.03 0.05 0.33 -0.75 4.32 3.97 2j13A1 LYS 131 HB2 0.06 0.01 0.16 -0.04 1.87 2.06 2j13A1 LYS 131 HB3 0.04 -0.05 -0.00 -0.04 1.79 1.73 2j13A1 LYS 131 HG2 0.04 0.16 0.09 -0.04 1.46 1.71 2j13A1 LYS 131 HG3 0.03 -0.08 -0.01 -0.04 1.46 1.36 2j13A1 LYS 131 HD2 0.02 -0.02 0.01 -0.04 1.69 1.67 2j13A1 LYS 131 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 2j13A1 LYS 131 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2j13A1 LYS 131 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2j13A1 VAL 132 H 0.06 0.63 -0.06 -0.55 8.24 8.31 2j13A1 VAL 132 HA 0.03 0.04 0.43 -0.75 4.13 3.88 2j13A1 VAL 132 HB 0.05 0.10 0.14 -0.04 2.12 2.37 2j13A1 VAL 132 HG13 0.02 -0.04 -0.09 -0.04 0.97 0.82 2j13A1 VAL 132 HG23 0.06 -0.02 0.03 -0.04 0.95 0.97 2j13A1 THR 133 H 0.04 0.57 -0.03 -0.55 8.28 8.31 2j13A1 THR 133 HA 0.02 0.22 0.80 -0.75 4.39 4.67 2j13A1 THR 133 HB 0.02 -0.07 0.08 -0.04 4.32 4.30 2j13A1 THR 133 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.10 2j13A1 GLY 134 H 0.03 0.42 -0.07 -0.55 8.43 8.26 2j13A1 GLY 134 HA2 0.03 0.18 0.32 -0.51 4.01 4.03 2j13A1 GLY 134 HA3 0.02 0.05 0.63 -0.51 4.01 4.21 2j13A1 GLN 135 H 0.04 0.03 -0.31 -0.55 8.47 7.67 2j13A1 GLN 135 HA 0.04 0.03 0.46 -0.75 4.36 4.14 2j13A1 GLN 135 HB2 0.05 -0.01 0.05 -0.04 2.15 2.19 2j13A1 GLN 135 HB3 0.05 -0.01 -0.08 -0.04 2.02 1.94 2j13A1 GLN 135 HG2 0.06 0.09 -0.14 -0.04 2.40 2.37 2j13A1 GLN 135 HG3 0.06 -0.02 0.11 -0.04 2.39 2.49 2j13A1 GLN 135 HE21 0.09 0.37 0.28 -0.04 6.97 7.66 2j13A1 GLN 135 HE22 0.08 0.28 0.18 -0.04 7.69 8.19 2j13A1 LYS 136 H 0.03 0.06 0.21 -0.55 8.42 8.17 2j13A1 LYS 136 HA 0.03 0.00 0.23 -0.75 4.32 3.82 2j13A1 LYS 136 HB2 0.02 0.00 0.15 -0.04 1.87 2.00 2j13A1 LYS 136 HB3 0.03 -0.08 0.16 -0.04 1.79 1.85 2j13A1 LYS 136 HG2 0.01 -0.01 -0.17 -0.04 1.46 1.26 2j13A1 LYS 136 HG3 0.02 0.02 0.04 -0.04 1.46 1.49 2j13A1 LYS 136 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 2j13A1 LYS 136 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2j13A1 LYS 136 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2j13A1 LYS 136 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2j13A1 GLU 137 H 0.04 0.15 0.05 -0.55 8.60 8.29 2j13A1 GLU 137 HA 0.02 0.24 0.85 -0.75 4.29 4.65 2j13A1 GLU 137 HB2 0.02 -0.06 0.01 -0.04 2.09 2.02 2j13A1 GLU 137 HB3 -0.01 0.03 -0.06 -0.04 1.99 1.91 2j13A1 GLU 137 HG2 0.01 -0.10 -0.25 -0.04 2.34 1.96 2j13A1 GLU 137 HG3 0.00 0.03 -0.07 -0.04 2.34 2.26 2j13A1 VAL 138 H 0.04 0.30 0.05 -0.55 8.24 8.09 2j13A1 VAL 138 HA 0.09 0.15 0.81 -0.75 4.13 4.42 2j13A1 VAL 138 HB 0.20 0.03 0.17 -0.04 2.12 2.47 2j13A1 VAL 138 HG13 0.18 0.01 -0.07 -0.04 0.97 1.05 2j13A1 VAL 138 HG23 0.10 0.03 -0.13 -0.04 0.95 0.91 2j13A1 LYS 139 H -0.10 0.11 0.06 -0.55 8.42 7.94 2j13A1 LYS 139 HA -0.06 0.00 0.61 -0.75 4.32 4.11 2j13A1 LYS 139 HB2 -1.17 -0.06 -0.00 -0.04 1.87 0.59 2j13A1 LYS 139 HB3 -0.33 0.00 0.04 -0.04 1.79 1.46 2j13A1 LYS 139 HG2 -0.10 0.00 -0.13 -0.04 1.46 1.20 2j13A1 LYS 139 HG3 -0.12 -0.05 -0.11 -0.04 1.46 1.14 2j13A1 LYS 139 HD2 0.06 0.07 -0.01 -0.04 1.69 1.76 2j13A1 LYS 139 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 2j13A1 LYS 139 HE2 0.07 -0.04 -0.04 -0.04 2.99 2.94 2j13A1 LYS 139 HE3 -0.22 -0.04 -0.08 -0.04 2.99 2.61 2j13A1 TYR 140 H 0.11 0.08 0.03 -0.55 8.29 7.96 2j13A1 TYR 140 HA 0.28 0.29 0.83 -0.75 4.56 5.21 2j13A1 TYR 140 HB2 0.11 -0.10 0.05 -0.04 3.06 3.08 2j13A1 TYR 140 HB3 0.32 0.11 -0.10 -0.04 2.98 3.26 2j13A1 TYR 140 HD2 0.13 0.07 -0.11 -0.04 7.15 7.20 2j13A1 TYR 140 HE2 -0.04 0.06 -0.12 -0.04 6.85 6.71 2j13A1 VAL 141 H 0.21 0.87 0.37 -0.55 8.24 9.14 2j13A1 VAL 141 HA 0.16 0.19 1.04 -0.75 4.13 4.77 2j13A1 VAL 141 HB -0.00 0.14 0.03 -0.04 2.12 2.24 2j13A1 VAL 141 HG13 0.05 -0.02 -0.25 -0.04 0.97 0.71 2j13A1 VAL 141 HG23 -0.44 -0.03 -0.18 -0.04 0.95 0.26 2j13A1 ARG 142 H -0.01 0.45 0.20 -0.55 8.46 8.55 2j13A1 ARG 142 HA -0.56 0.25 0.83 -0.75 4.34 4.11 2j13A1 ARG 142 HB2 -1.63 0.02 0.01 -0.04 1.90 0.26 2j13A1 ARG 142 HB3 -0.77 -0.15 0.07 -0.04 1.80 0.91 2j13A1 ARG 142 HG2 -0.17 -0.03 -0.21 -0.04 1.67 1.23 2j13A1 ARG 142 HG3 -0.39 0.20 0.11 -0.04 1.67 1.55 2j13A1 ARG 142 HD2 -0.69 -0.15 -0.10 -0.04 3.22 2.24 2j13A1 ARG 142 HD3 -0.24 -0.09 -0.10 -0.04 3.22 2.75 2j13A1 PRO 143 HA -0.70 0.09 0.42 -0.51 4.44 3.74 2j13A1 PRO 143 HB2 -0.13 -0.04 -0.11 -0.04 2.28 1.96 2j13A1 PRO 143 HB3 -0.45 0.02 0.07 -0.04 2.02 1.62 2j13A1 PRO 143 HG2 -0.05 0.04 -0.17 -0.04 2.03 1.81 2j13A1 PRO 143 HG3 -0.12 0.03 -0.07 -0.04 2.03 1.82 2j13A1 PRO 143 HD2 -0.73 0.10 0.06 -0.04 3.68 3.07 2j13A1 PRO 143 HD3 -0.60 0.19 0.00 -0.04 3.65 3.21 2j13A1 PRO 144 HA -0.54 -0.01 0.52 -0.51 4.44 3.90 2j13A1 PRO 144 HB2 -0.55 0.02 -0.10 -0.04 2.28 1.61 2j13A1 PRO 144 HB3 -1.42 0.06 -0.05 -0.04 2.02 0.57 2j13A1 PRO 144 HG2 -0.41 0.06 0.03 -0.04 2.03 1.67 2j13A1 PRO 144 HG3 -0.69 0.20 0.12 -0.04 2.03 1.62 2j13A1 PRO 144 HD2 -1.79 0.02 0.21 -0.04 3.68 2.08 2j13A1 PRO 144 HD3 -0.83 0.16 0.13 -0.04 3.65 3.06 2j13A1 ARG 145 H 0.04 0.13 0.16 -0.55 8.46 8.24 2j13A1 ARG 145 HA 0.18 0.03 0.30 -0.75 4.34 4.08 2j13A1 ARG 145 HB2 0.00 0.09 -0.09 -0.04 1.90 1.86 2j13A1 ARG 145 HB3 0.10 0.03 0.15 -0.04 1.80 2.04 2j13A1 ARG 145 HG2 0.12 0.01 0.02 -0.04 1.67 1.78 2j13A1 ARG 145 HG3 -0.06 -0.06 -0.19 -0.04 1.67 1.32 2j13A1 ARG 145 HD2 0.00 -0.02 -0.08 -0.04 3.22 3.07 2j13A1 ARG 145 HD3 0.05 0.02 -0.02 -0.04 3.22 3.22 2j13A1 GLY 146 H 0.20 0.54 -0.49 -0.55 8.43 8.14 2j13A1 GLY 146 HA2 0.43 0.08 0.20 -0.51 4.01 4.21 2j13A1 GLY 146 HA3 0.62 0.04 0.51 -0.51 4.01 4.66 2j13A1 VAL 147 H 0.09 0.41 -0.28 -0.55 8.24 7.91 2j13A1 VAL 147 HA 0.13 0.34 0.84 -0.75 4.13 4.68 2j13A1 VAL 147 HB -0.00 -0.05 0.12 -0.04 2.12 2.14 2j13A1 VAL 147 HG13 -0.01 -0.03 -0.12 -0.04 0.97 0.78 2j13A1 VAL 147 HG23 0.05 0.01 -0.07 -0.04 0.95 0.90 2j13A1 PHE 148 H -0.15 0.67 0.39 -0.55 8.34 8.70 2j13A1 PHE 148 HA 0.09 0.02 0.70 -0.75 4.62 4.68 2j13A1 PHE 148 HB2 0.12 -0.02 0.01 -0.04 3.15 3.22 2j13A1 PHE 148 HB3 0.22 0.09 -0.34 -0.04 3.06 2.98 2j13A1 PHE 148 HD2 0.04 0.10 -0.30 -0.04 7.28 7.07 2j13A1 PHE 148 HE2 -0.28 -0.01 -0.24 -0.04 7.38 6.82 2j13A1 PHE 148 HZ -1.47 -0.01 -0.15 -0.04 7.32 5.65 2j13A1 SER 149 H 0.20 0.06 0.14 -0.55 8.46 8.32 2j13A1 SER 149 HA -0.02 0.30 0.46 -0.75 4.49 4.48 2j13A1 SER 149 HB2 0.00 0.06 -0.02 -0.04 3.95 3.95 2j13A1 SER 149 HB3 -0.06 0.16 -0.28 -0.04 3.93 3.71 2j13A1 GLU 150 H 0.13 0.23 0.09 -0.55 8.60 8.51 2j13A1 GLU 150 HA 0.11 0.13 0.56 -0.75 4.29 4.34 2j13A1 GLU 150 HB2 0.15 0.01 0.18 -0.04 2.09 2.39 2j13A1 GLU 150 HB3 0.13 0.00 0.19 -0.04 1.99 2.28 2j13A1 GLU 150 HG2 0.02 0.01 -0.05 -0.04 2.34 2.27 2j13A1 GLU 150 HG3 0.11 0.08 0.08 -0.04 2.34 2.57 2j13A1 ARG 151 H 0.04 0.44 -0.10 -0.55 8.46 8.29 2j13A1 ARG 151 HA -0.32 0.09 0.38 -0.75 4.34 3.73 2j13A1 ARG 151 HB2 0.10 0.11 -0.12 -0.04 1.90 1.95 2j13A1 ARG 151 HB3 0.04 -0.04 0.01 -0.04 1.80 1.77 2j13A1 ARG 151 HG2 0.01 -0.06 -0.15 -0.04 1.67 1.44 2j13A1 ARG 151 HG3 0.16 0.03 -0.01 -0.04 1.67 1.80 2j13A1 ARG 151 HD2 0.07 0.05 -0.07 -0.04 3.22 3.23 2j13A1 ARG 151 HD3 0.04 0.01 -0.09 -0.04 3.22 3.14 2j13A1 THR 152 H 0.06 0.04 -0.23 -0.55 8.28 7.61 2j13A1 THR 152 HA 0.02 0.05 0.24 -0.75 4.39 3.94 2j13A1 THR 152 HB 0.21 0.05 -0.02 -0.04 4.32 4.52 2j13A1 THR 152 HG23 0.11 -0.01 -0.22 -0.04 1.22 1.06 2j13A1 LEU 153 H 0.10 0.44 -0.12 -0.55 8.37 8.25 2j13A1 LEU 153 HA 0.06 0.04 0.54 -0.75 4.35 4.23 2j13A1 LEU 153 HB2 0.04 0.06 0.15 -0.04 1.64 1.85 2j13A1 LEU 153 HB3 0.02 0.19 0.03 -0.04 1.64 1.84 2j13A1 LEU 153 HG 0.25 -0.03 0.01 -0.04 1.64 1.83 2j13A1 LEU 153 HD13 -0.01 -0.00 -0.23 -0.04 0.93 0.64 2j13A1 LEU 153 HD23 0.01 0.00 -0.08 -0.04 0.89 0.77 2j13A1 ALA 154 H -0.16 0.50 -0.14 -0.55 8.40 8.05 2j13A1 ALA 154 HA -0.09 0.12 0.38 -0.75 4.34 4.00 2j13A1 ALA 154 HB3 -0.54 0.01 0.11 -0.04 1.41 0.95 2j13A1 LEU 155 H -0.10 0.57 -0.07 -0.55 8.37 8.22 2j13A1 LEU 155 HA -0.01 0.00 0.44 -0.75 4.35 4.02 2j13A1 LEU 155 HB2 -0.03 0.00 0.09 -0.04 1.64 1.66 2j13A1 LEU 155 HB3 -0.02 0.00 -0.01 -0.04 1.64 1.57 2j13A1 LEU 155 HG -0.04 0.24 0.06 -0.04 1.64 1.85 2j13A1 LEU 155 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 2j13A1 LEU 155 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 2j13A1 THR 156 H 0.01 0.54 -0.23 -0.55 8.28 8.06 2j13A1 THR 156 HA 0.10 -0.04 0.41 -0.75 4.39 4.10 2j13A1 THR 156 HB 0.05 0.19 0.14 -0.04 4.32 4.66 2j13A1 THR 156 HG23 0.08 -0.00 -0.22 -0.04 1.22 1.04 2j13A1 LYS 157 H 0.02 0.56 -0.06 -0.55 8.42 8.39 2j13A1 LYS 157 HA -0.01 0.34 0.57 -0.75 4.32 4.46 2j13A1 LYS 157 HB2 -0.00 0.15 0.01 -0.04 1.87 1.99 2j13A1 LYS 157 HB3 -0.01 0.02 0.13 -0.04 1.79 1.89 2j13A1 LYS 157 HG2 -0.03 -0.04 -0.28 -0.04 1.46 1.07 2j13A1 LYS 157 HG3 -0.05 -0.00 -0.04 -0.04 1.46 1.32 2j13A1 LYS 157 HD2 0.01 -0.08 -0.27 -0.04 1.69 1.31 2j13A1 LYS 157 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 2j13A1 LYS 157 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 2j13A1 LYS 157 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2j13A1 GLU 158 H -0.00 0.48 -0.17 -0.55 8.60 8.36 2j13A1 GLU 158 HA -0.02 0.04 0.44 -0.75 4.29 4.00 2j13A1 GLU 158 HB2 0.02 0.07 0.15 -0.04 2.09 2.28 2j13A1 GLU 158 HB3 0.01 0.04 0.17 -0.04 1.99 2.17 2j13A1 GLU 158 HG2 0.00 0.00 -0.10 -0.04 2.34 2.21 2j13A1 GLU 158 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 2j13A1 MET 159 H 0.02 0.37 -0.32 -0.55 8.47 8.00 2j13A1 MET 159 HA -0.04 0.05 0.60 -0.75 4.52 4.38 2j13A1 MET 159 HB2 0.23 0.11 0.10 -0.04 2.15 2.55 2j13A1 MET 159 HB3 0.11 -0.09 0.13 -0.04 2.03 2.14 2j13A1 MET 159 HG2 0.03 -0.05 0.02 -0.04 2.63 2.59 2j13A1 MET 159 HG3 0.04 0.27 0.07 -0.04 2.56 2.91 2j13A1 MET 159 HE3 0.12 -0.01 0.08 -0.04 2.10 2.24 2j13A1 GLY 160 H -0.12 0.43 -0.45 -0.55 8.43 7.75 2j13A1 GLY 160 HA2 -0.20 0.06 0.24 -0.51 4.01 3.59 2j13A1 GLY 160 HA3 -0.33 0.05 0.59 -0.51 4.01 3.81 2j13A1 TYR 161 H -0.04 0.35 0.11 -0.55 8.29 8.16 2j13A1 TYR 161 HA -0.09 0.20 0.97 -0.75 4.56 4.89 2j13A1 TYR 161 HB2 -0.00 -0.01 -0.15 -0.04 3.06 2.86 2j13A1 TYR 161 HB3 0.04 -0.01 -0.13 -0.04 2.98 2.85 2j13A1 TYR 161 HD2 0.00 0.01 -0.22 -0.04 7.15 6.91 2j13A1 TYR 161 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 2j13A1 TYR 162 H 0.20 0.53 0.36 -0.55 8.29 8.83 2j13A1 TYR 162 HA 0.07 0.32 0.94 -0.75 4.56 5.14 2j13A1 TYR 162 HB2 0.29 -0.16 0.08 -0.04 3.06 3.22 2j13A1 TYR 162 HB3 0.05 0.05 -0.07 -0.04 2.98 2.97 2j13A1 TYR 162 HD2 0.14 0.07 -0.03 -0.04 7.15 7.30 2j13A1 TYR 162 HE2 0.09 -0.02 -0.04 -0.04 6.85 6.83 2j13A1 ASN 163 H 0.04 0.74 0.31 -0.55 8.53 9.06 2j13A1 ASN 163 HA -0.19 0.14 0.75 -0.75 4.76 4.70 2j13A1 ASN 163 HB2 -0.06 0.02 0.14 -0.04 2.88 2.94 2j13A1 ASN 163 HB3 -0.23 -0.08 -0.03 -0.04 2.79 2.41 2j13A1 ASN 163 HD21 0.02 0.13 0.16 -0.04 7.03 7.30 2j13A1 ASN 163 HD22 0.02 0.25 0.03 -0.04 7.74 8.00 2j13A1 VAL 164 H -0.48 0.75 0.35 -0.55 8.24 8.31 2j13A1 VAL 164 HA -0.80 0.18 0.74 -0.75 4.13 3.50 2j13A1 VAL 164 HB -0.27 -0.06 -0.01 -0.04 2.12 1.74 2j13A1 VAL 164 HG13 -0.18 0.03 -0.18 -0.04 0.97 0.60 2j13A1 VAL 164 HG23 -0.22 0.00 -0.23 -0.04 0.95 0.47 2j13A1 PHE 165 H -0.40 0.61 0.27 -0.55 8.34 8.27 2j13A1 PHE 165 HA -0.39 0.08 0.73 -0.75 4.62 4.29 2j13A1 PHE 165 HB2 -1.42 0.08 0.07 -0.04 3.15 1.84 2j13A1 PHE 165 HB3 -2.65 -0.09 0.17 -0.04 3.06 0.45 2j13A1 PHE 165 HD2 -0.95 0.05 -0.08 -0.04 7.28 6.26 2j13A1 PHE 165 HE2 -0.39 0.01 -0.18 -0.04 7.38 6.78 2j13A1 PHE 165 HZ -0.55 -0.06 -0.21 -0.04 7.32 6.47 2j13A1 TRP 166 H -0.61 0.28 0.17 -0.55 7.97 7.26 2j13A1 TRP 166 HA 0.09 0.15 0.66 -0.75 4.62 4.77 2j13A1 TRP 166 HB2 0.10 0.04 -0.03 -0.04 3.23 3.30 2j13A1 TRP 166 HB3 0.00 0.06 -0.33 -0.04 3.23 2.92 2j13A1 TRP 166 HD1 0.21 -0.08 -0.60 -0.04 7.22 6.72 2j13A1 TRP 166 HE1 0.24 -0.01 -0.19 -0.04 10.20 10.20 2j13A1 TRP 166 HE3 -0.15 0.07 -0.35 -0.04 7.59 7.13 2j13A1 TRP 166 HZ2 0.31 0.08 -0.12 -0.04 7.44 7.66 2j13A1 TRP 166 HZ3 -0.04 0.04 -0.06 -0.04 7.13 7.03 2j13A1 TRP 166 HH2 0.25 0.01 -0.18 -0.04 7.19 7.23 2j13A1 SER 167 H 0.40 0.55 0.39 -0.55 8.46 9.26 2j13A1 SER 167 HA 0.42 0.20 0.99 -0.75 4.49 5.35 2j13A1 SER 167 HB2 0.27 0.03 0.11 -0.04 3.95 4.33 2j13A1 SER 167 HB3 0.31 0.19 0.02 -0.04 3.93 4.41 2j13A1 LEU 168 H 0.41 0.34 0.25 -0.55 8.37 8.82 2j13A1 LEU 168 HA 0.25 0.17 0.79 -0.75 4.35 4.81 2j13A1 LEU 168 HB2 0.15 -0.03 -0.21 -0.04 1.64 1.51 2j13A1 LEU 168 HB3 0.11 -0.14 -0.01 -0.04 1.64 1.56 2j13A1 LEU 168 HG 0.07 -0.02 -0.08 -0.04 1.64 1.58 2j13A1 LEU 168 HD13 0.10 0.03 0.04 -0.04 0.93 1.05 2j13A1 LEU 168 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 2j13A1 ALA 169 H 0.25 0.28 0.13 -0.55 8.40 8.51 2j13A1 ALA 169 HA -0.00 0.24 1.02 -0.75 4.34 4.85 2j13A1 ALA 169 HB3 -0.09 -0.00 -0.00 -0.04 1.41 1.28 2j13A1 PHE 170 H 0.13 0.56 0.23 -0.55 8.34 8.71 2j13A1 PHE 170 HA -0.07 0.18 0.80 -0.75 4.62 4.78 2j13A1 PHE 170 HB2 -0.03 0.10 -0.17 -0.04 3.15 3.00 2j13A1 PHE 170 HB3 -0.00 -0.05 0.09 -0.04 3.06 3.06 2j13A1 PHE 170 HD2 -0.07 0.04 -0.13 -0.04 7.28 7.08 2j13A1 PHE 170 HE2 -0.08 0.00 0.04 -0.04 7.38 7.29 2j13A1 PHE 170 HZ -0.05 -0.01 -0.04 -0.04 7.32 7.17 2j13A1 LEU 171 H -0.56 0.36 0.02 -0.55 8.37 7.65 2j13A1 LEU 171 HA -0.52 0.02 0.64 -0.75 4.35 3.74 2j13A1 LEU 171 HB2 -0.90 0.04 -0.12 -0.04 1.64 0.62 2j13A1 LEU 171 HB3 -0.25 0.05 0.03 -0.04 1.64 1.43 2j13A1 LEU 171 HG 0.07 0.04 -0.23 -0.04 1.64 1.48 2j13A1 LEU 171 HD13 -0.24 -0.02 -0.05 -0.04 0.93 0.57 2j13A1 LEU 171 HD23 -0.30 0.01 -0.07 -0.04 0.89 0.49 2j13A1 ASP 172 H -0.51 0.08 0.04 -0.55 8.40 7.45 2j13A1 ASP 172 HA -0.39 0.00 0.57 -0.75 4.63 4.06 2j13A1 ASP 172 HB2 -0.08 0.00 0.08 -0.04 2.71 2.66 2j13A1 ASP 172 HB3 -0.10 0.00 0.15 -0.04 2.70 2.71 2j13A1 TRP 173 H -0.06 0.25 0.15 -0.55 7.97 7.76 2j13A1 TRP 173 HA -0.09 0.15 0.39 -0.75 4.62 4.32 2j13A1 TRP 173 HB2 -0.02 0.02 0.12 -0.04 3.23 3.30 2j13A1 TRP 173 HB3 -0.03 0.04 0.07 -0.04 3.23 3.27 2j13A1 TRP 173 HD1 -0.14 -0.06 -0.35 -0.04 7.22 6.63 2j13A1 TRP 173 HE1 -0.09 -0.04 -0.06 -0.04 10.20 9.97 2j13A1 TRP 173 HE3 0.00 -0.00 0.03 -0.04 7.59 7.58 2j13A1 TRP 173 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.39 2j13A1 TRP 173 HZ3 0.01 0.02 0.02 -0.04 7.13 7.13 2j13A1 TRP 173 HH2 0.02 0.02 0.01 -0.04 7.19 7.19 2j13A1 ILE 192 HA -0.04 -0.13 0.15 -0.75 4.18 3.40 2j13A1 ILE 192 HB -0.20 -0.07 -0.01 -0.04 1.89 1.57 2j13A1 ILE 192 HG12 -0.78 0.00 -0.13 -0.04 1.49 0.54 2j13A1 ILE 192 HG13 -0.50 0.10 -0.21 -0.04 1.21 0.55 2j13A1 ILE 192 HG23 -0.25 0.01 -0.12 -0.04 0.93 0.53 2j13A1 ILE 192 HD13 -0.22 -0.03 -0.06 -0.04 0.88 0.54 2j13A1 HIS 193 H 0.04 0.12 0.09 -0.55 8.41 8.11 2j13A1 HIS 193 HA 0.10 0.19 0.59 -0.75 4.63 4.75 2j13A1 HIS 193 HB2 0.03 -0.11 -0.10 -0.04 3.26 3.04 2j13A1 HIS 193 HB3 0.04 0.14 -0.02 -0.04 3.20 3.33 2j13A1 HIS 193 HD2 0.03 0.01 0.07 -0.04 6.97 7.04 2j13A1 HIS 193 HE1 0.01 -0.06 -0.01 -0.04 7.75 7.65 2j13A1 PRO 194 HA 0.15 -0.01 0.51 -0.51 4.44 4.58 2j13A1 PRO 194 HB2 0.06 0.08 0.08 -0.04 2.28 2.46 2j13A1 PRO 194 HB3 0.00 0.20 -0.15 -0.04 2.02 2.03 2j13A1 PRO 194 HG2 0.03 0.07 0.02 -0.04 2.03 2.11 2j13A1 PRO 194 HG3 -0.04 0.01 -0.04 -0.04 2.03 1.92 2j13A1 PRO 194 HD2 0.25 0.10 0.20 -0.04 3.68 4.18 2j13A1 PRO 194 HD3 0.07 0.13 0.15 -0.04 3.65 3.96 2j13A1 GLY 195 H 0.07 0.41 0.28 -0.55 8.43 8.64 2j13A1 GLY 195 HA2 0.18 0.01 0.27 -0.51 4.01 3.97 2j13A1 GLY 195 HA3 0.07 0.12 0.22 -0.51 4.01 3.90 2j13A1 SER 196 H 0.08 0.47 -0.17 -0.55 8.46 8.29 2j13A1 SER 196 HA 0.11 0.04 0.33 -0.75 4.49 4.21 2j13A1 SER 196 HB2 -0.02 -0.02 0.08 -0.04 3.95 3.95 2j13A1 SER 196 HB3 0.06 -0.08 -0.11 -0.04 3.93 3.76 2j13A1 ILE 197 H 0.17 0.22 0.27 -0.55 8.25 8.36 2j13A1 ILE 197 HA 0.22 0.23 0.96 -0.75 4.18 4.83 2j13A1 ILE 197 HB 0.21 0.02 0.15 -0.04 1.89 2.24 2j13A1 ILE 197 HG12 0.10 -0.01 -0.16 -0.04 1.49 1.38 2j13A1 ILE 197 HG13 0.11 0.05 -0.22 -0.04 1.21 1.11 2j13A1 ILE 197 HG23 0.16 0.02 -0.14 -0.04 0.93 0.92 2j13A1 ILE 197 HD13 0.16 -0.02 -0.49 -0.04 0.88 0.49 2j13A1 LEU 198 H 0.08 0.61 0.26 -0.55 8.37 8.77 2j13A1 LEU 198 HA 0.08 0.00 0.84 -0.75 4.35 4.52 2j13A1 LEU 198 HB2 -0.05 0.00 0.09 -0.04 1.64 1.64 2j13A1 LEU 198 HB3 -0.03 0.00 -0.05 -0.04 1.64 1.52 2j13A1 LEU 198 HG 0.01 0.00 -0.16 -0.04 1.64 1.45 2j13A1 LEU 198 HD13 0.01 0.00 -0.12 -0.04 0.93 0.79 2j13A1 LEU 198 HD23 0.02 0.00 -0.21 -0.04 0.89 0.66 2j13A1 LEU 199 H -0.05 0.75 0.40 -0.55 8.37 8.92 2j13A1 LEU 199 HA -0.34 0.26 0.88 -0.75 4.35 4.39 2j13A1 LEU 199 HB2 -0.44 0.06 -0.06 -0.04 1.64 1.15 2j13A1 LEU 199 HB3 -0.59 -0.02 0.18 -0.04 1.64 1.17 2j13A1 LEU 199 HG -0.56 -0.07 -0.09 -0.04 1.64 0.89 2j13A1 LEU 199 HD13 -0.45 0.04 -0.04 -0.04 0.93 0.43 2j13A1 LEU 199 HD23 -1.21 0.00 -0.10 -0.04 0.89 -0.46 2j13A1 LEU 200 H -0.67 0.58 0.26 -0.55 8.37 7.99 2j13A1 LEU 200 HA -0.12 0.21 0.97 -0.75 4.35 4.65 2j13A1 LEU 200 HB2 -0.73 0.04 0.06 -0.04 1.64 0.97 2j13A1 LEU 200 HB3 -0.04 -0.09 0.21 -0.04 1.64 1.69 2j13A1 LEU 200 HG -0.23 -0.05 -0.17 -0.04 1.64 1.14 2j13A1 LEU 200 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 2j13A1 LEU 200 HD23 0.05 0.03 -0.08 -0.04 0.89 0.86 2j13A1 HIS 201 H 0.16 0.21 0.25 -0.55 8.41 8.49 2j13A1 HIS 201 HA 0.21 0.19 0.92 -0.75 4.63 5.19 2j13A1 HIS 201 HB2 0.00 -0.01 0.11 -0.04 3.26 3.33 2j13A1 HIS 201 HB3 0.05 -0.12 0.09 -0.04 3.20 3.18 2j13A1 HIS 201 HD2 0.01 -0.04 -0.00 -0.04 6.97 6.90 2j13A1 HIS 201 HE1 -0.14 -0.01 -0.31 -0.04 7.75 7.25 2j13A1 ALA 202 H 0.25 0.23 0.04 -0.55 8.40 8.36 2j13A1 ALA 202 HA 0.14 0.16 0.72 -0.75 4.34 4.61 2j13A1 ALA 202 HB3 0.09 0.01 -0.05 -0.04 1.41 1.42 2j13A1 ILE 203 H 0.11 0.11 -0.03 -0.55 8.25 7.90 2j13A1 ILE 203 HA 0.22 0.15 0.58 -0.75 4.18 4.37 2j13A1 ILE 203 HB 0.04 -0.04 0.08 -0.04 1.89 1.94 2j13A1 ILE 203 HG12 0.11 0.08 -0.01 -0.04 1.49 1.63 2j13A1 ILE 203 HG13 0.18 -0.20 -0.14 -0.04 1.21 1.00 2j13A1 ILE 203 HG23 0.05 0.03 -0.10 -0.04 0.93 0.86 2j13A1 ILE 203 HD13 -0.05 0.03 -0.01 -0.04 0.88 0.81 2j13A1 SER 204 H -0.08 -0.02 0.10 -0.55 8.46 7.91 2j13A1 SER 204 HA -0.29 0.39 0.99 -0.75 4.49 4.83 2j13A1 SER 204 HB2 -0.13 0.01 0.15 -0.04 3.95 3.94 2j13A1 SER 204 HB3 -0.05 0.15 -0.10 -0.04 3.93 3.88 2j13A1 LYS 205 H -0.40 0.27 0.16 -0.55 8.42 7.90 2j13A1 LYS 205 HA -0.69 0.10 0.36 -0.75 4.32 3.34 2j13A1 LYS 205 HB2 -0.01 0.09 0.12 -0.04 1.87 2.02 2j13A1 LYS 205 HB3 -0.11 0.02 0.17 -0.04 1.79 1.83 2j13A1 LYS 205 HG2 -0.01 0.07 -0.01 -0.04 1.46 1.46 2j13A1 LYS 205 HG3 -0.06 -0.02 -0.34 -0.04 1.46 0.99 2j13A1 LYS 205 HD2 -0.01 -0.07 0.06 -0.04 1.69 1.63 2j13A1 LYS 205 HD3 0.04 0.05 0.02 -0.04 1.68 1.76 2j13A1 LYS 205 HE2 0.00 0.04 -0.04 -0.04 2.99 2.96 2j13A1 LYS 205 HE3 -0.00 -0.05 -0.06 -0.04 2.99 2.84 2j13A1 ASP 206 H -0.15 0.07 -0.26 -0.55 8.40 7.50 2j13A1 ASP 206 HA -0.05 0.19 0.56 -0.75 4.63 4.58 2j13A1 ASP 206 HB2 -0.04 -0.01 0.01 -0.04 2.71 2.62 2j13A1 ASP 206 HB3 -0.01 0.02 0.04 -0.04 2.70 2.72 2j13A1 ASN 207 H -0.12 0.35 -0.26 -0.55 8.53 7.95 2j13A1 ASN 207 HA 0.04 0.09 0.45 -0.75 4.76 4.58 2j13A1 ASN 207 HB2 -0.02 0.12 0.11 -0.04 2.88 3.05 2j13A1 ASN 207 HB3 0.08 0.22 0.05 -0.04 2.79 3.10 2j13A1 ASN 207 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 2j13A1 ASN 207 HD22 0.01 0.01 -0.10 -0.04 7.74 7.62 2j13A1 ALA 208 H -0.02 0.23 -0.22 -0.55 8.40 7.85 2j13A1 ALA 208 HA 0.04 0.10 0.42 -0.75 4.34 4.15 2j13A1 ALA 208 HB3 0.03 0.05 -0.02 -0.04 1.41 1.42 2j13A1 GLU 209 H 0.00 0.13 -0.29 -0.55 8.60 7.90 2j13A1 GLU 209 HA 0.01 0.00 0.39 -0.75 4.29 3.94 2j13A1 GLU 209 HB2 0.00 -0.03 0.13 -0.04 2.09 2.15 2j13A1 GLU 209 HB3 0.01 0.07 0.02 -0.04 1.99 2.05 2j13A1 GLU 209 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 2j13A1 GLU 209 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 2j13A1 ALA 210 H 0.03 0.45 -0.07 -0.55 8.40 8.25 2j13A1 ALA 210 HA 0.03 0.08 0.45 -0.75 4.34 4.13 2j13A1 ALA 210 HB3 0.07 0.03 0.11 -0.04 1.41 1.57 2j13A1 LEU 211 H 0.05 0.52 -0.18 -0.55 8.37 8.22 2j13A1 LEU 211 HA 0.05 0.01 0.35 -0.75 4.35 4.00 2j13A1 LEU 211 HB2 0.11 0.00 0.12 -0.04 1.64 1.83 2j13A1 LEU 211 HB3 0.05 0.12 0.14 -0.04 1.64 1.92 2j13A1 LEU 211 HG 0.01 0.04 -0.28 -0.04 1.64 1.37 2j13A1 LEU 211 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 2j13A1 LEU 211 HD23 0.12 -0.00 -0.04 -0.04 0.89 0.93 2j13A1 ALA 212 H 0.02 0.41 -0.17 -0.55 8.40 8.11 2j13A1 ALA 212 HA -0.02 0.06 0.44 -0.75 4.34 4.06 2j13A1 ALA 212 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 2j13A1 LYS 213 H 0.01 0.47 -0.18 -0.55 8.42 8.16 2j13A1 LYS 213 HA 0.01 0.03 0.38 -0.75 4.32 3.98 2j13A1 LYS 213 HB2 0.01 0.10 0.17 -0.04 1.87 2.10 2j13A1 LYS 213 HB3 0.00 -0.03 0.01 -0.04 1.79 1.73 2j13A1 LYS 213 HG2 0.00 -0.01 0.02 -0.04 1.46 1.43 2j13A1 LYS 213 HG3 0.01 0.13 0.08 -0.04 1.46 1.64 2j13A1 LYS 213 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.57 2j13A1 LYS 213 HD3 0.01 -0.06 -0.10 -0.04 1.68 1.48 2j13A1 LYS 213 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 2j13A1 LYS 213 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 2j13A1 ILE 214 H 0.01 0.54 -0.11 -0.55 8.25 8.14 2j13A1 ILE 214 HA 0.01 0.02 0.42 -0.75 4.18 3.88 2j13A1 ILE 214 HB 0.02 0.08 0.15 -0.04 1.89 2.11 2j13A1 ILE 214 HG12 -0.04 -0.01 0.00 -0.04 1.49 1.40 2j13A1 ILE 214 HG13 -0.00 0.14 0.06 -0.04 1.21 1.37 2j13A1 ILE 214 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 2j13A1 ILE 214 HD13 0.01 -0.04 -0.10 -0.04 0.88 0.71 2j13A1 ILE 215 H -0.01 0.58 -0.12 -0.55 8.25 8.15 2j13A1 ILE 215 HA 0.07 0.00 0.35 -0.75 4.18 3.85 2j13A1 ILE 215 HB -0.09 0.11 0.18 -0.04 1.89 2.05 2j13A1 ILE 215 HG12 -0.90 -0.02 -0.03 -0.04 1.49 0.49 2j13A1 ILE 215 HG13 -0.21 -0.00 0.02 -0.04 1.21 0.98 2j13A1 ILE 215 HG23 -0.20 0.00 -0.14 -0.04 0.93 0.56 2j13A1 ILE 215 HD13 -0.18 -0.02 -0.14 -0.04 0.88 0.50 2j13A1 ASP 216 H 0.01 0.51 -0.11 -0.55 8.40 8.26 2j13A1 ASP 216 HA 0.05 0.07 0.41 -0.75 4.63 4.40 2j13A1 ASP 216 HB2 0.02 0.05 0.17 -0.04 2.71 2.91 2j13A1 ASP 216 HB3 0.02 -0.03 0.01 -0.04 2.70 2.66 2j13A1 ASP 217 H 0.03 0.60 -0.13 -0.55 8.40 8.36 2j13A1 ASP 217 HA 0.03 0.00 0.39 -0.75 4.63 4.29 2j13A1 ASP 217 HB2 0.01 0.00 0.13 -0.04 2.71 2.81 2j13A1 ASP 217 HB3 0.01 0.03 0.15 -0.04 2.70 2.85 2j13A1 LEU 218 H 0.09 0.67 -0.11 -0.55 8.37 8.47 2j13A1 LEU 218 HA 0.03 0.05 0.51 -0.75 4.35 4.19 2j13A1 LEU 218 HB2 0.20 0.10 0.08 -0.04 1.64 1.98 2j13A1 LEU 218 HB3 -0.19 -0.05 -0.05 -0.04 1.64 1.30 2j13A1 LEU 218 HG -0.03 0.03 0.03 -0.04 1.64 1.62 2j13A1 LEU 218 HD13 -0.08 -0.03 -0.11 -0.04 0.93 0.66 2j13A1 LEU 218 HD23 -0.39 0.00 -0.06 -0.04 0.89 0.40 2j13A1 ARG 219 H 0.17 0.55 -0.15 -0.55 8.46 8.48 2j13A1 ARG 219 HA 0.13 0.22 0.49 -0.75 4.34 4.42 2j13A1 ARG 219 HB2 0.12 0.08 0.20 -0.04 1.90 2.26 2j13A1 ARG 219 HB3 0.11 -0.05 0.06 -0.04 1.80 1.88 2j13A1 ARG 219 HG2 0.23 0.08 0.11 -0.04 1.67 2.05 2j13A1 ARG 219 HG3 0.37 -0.03 0.07 -0.04 1.67 2.04 2j13A1 ARG 219 HD2 0.11 -0.03 -0.06 -0.04 3.22 3.19 2j13A1 ARG 219 HD3 0.10 -0.03 0.03 -0.04 3.22 3.28 2j13A1 GLU 220 H 0.07 0.38 -0.23 -0.55 8.60 8.28 2j13A1 GLU 220 HA 0.03 0.04 0.46 -0.75 4.29 4.06 2j13A1 GLU 220 HB2 0.03 0.10 0.11 -0.04 2.09 2.30 2j13A1 GLU 220 HB3 0.02 -0.06 0.09 -0.04 1.99 2.00 2j13A1 GLU 220 HG2 0.04 0.22 0.10 -0.04 2.34 2.66 2j13A1 GLU 220 HG3 0.02 -0.10 -0.00 -0.04 2.34 2.22 2j13A1 LYS 221 H 0.08 0.31 -0.41 -0.55 8.42 7.85 2j13A1 LYS 221 HA -0.00 0.13 0.84 -0.75 4.32 4.53 2j13A1 LYS 221 HB2 0.21 0.06 0.14 -0.04 1.87 2.24 2j13A1 LYS 221 HB3 0.10 -0.05 0.17 -0.04 1.79 1.98 2j13A1 LYS 221 HG2 0.02 -0.02 0.00 -0.04 1.46 1.42 2j13A1 LYS 221 HG3 0.04 0.06 -0.05 -0.04 1.46 1.46 2j13A1 LYS 221 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.56 2j13A1 LYS 221 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.59 2j13A1 LYS 221 HE2 0.11 0.01 -0.02 -0.04 2.99 3.05 2j13A1 LYS 221 HE3 0.05 0.01 0.02 -0.04 2.99 3.03 2j13A1 GLY 222 H -0.01 0.47 -0.34 -0.55 8.43 8.01 2j13A1 GLY 222 HA2 -0.08 0.02 0.28 -0.51 4.01 3.72 2j13A1 GLY 222 HA3 -0.20 0.04 0.49 -0.51 4.01 3.82 2j13A1 TYR 223 H 0.03 0.32 -0.14 -0.55 8.29 7.95 2j13A1 TYR 223 HA -0.43 0.23 0.64 -0.75 4.56 4.25 2j13A1 TYR 223 HB2 -0.25 -0.01 -0.17 -0.04 3.06 2.59 2j13A1 TYR 223 HB3 -0.45 -0.07 -0.16 -0.04 2.98 2.27 2j13A1 TYR 223 HD2 -0.20 0.07 -0.16 -0.04 7.15 6.81 2j13A1 TYR 223 HE2 -0.13 -0.03 -0.29 -0.04 6.85 6.36 2j13A1 HIS 224 H -0.27 0.66 0.40 -0.55 8.41 8.66 2j13A1 HIS 224 HA 0.02 0.17 0.91 -0.75 4.63 4.97 2j13A1 HIS 224 HB2 -0.08 -0.12 0.08 -0.04 3.26 3.10 2j13A1 HIS 224 HB3 -0.02 0.02 -0.00 -0.04 3.20 3.16 2j13A1 HIS 224 HD2 -0.00 0.11 -0.25 -0.04 6.97 6.78 2j13A1 HIS 224 HE1 -0.06 -0.07 -0.01 -0.04 7.75 7.57 2j13A1 PHE 225 H 0.31 0.23 0.16 -0.55 8.34 8.49 2j13A1 PHE 225 HA -0.10 0.14 0.80 -0.75 4.62 4.71 2j13A1 PHE 225 HB2 0.02 0.07 0.22 -0.04 3.15 3.42 2j13A1 PHE 225 HB3 -0.00 0.04 0.05 -0.04 3.06 3.10 2j13A1 PHE 225 HD2 -0.01 0.02 -0.05 -0.04 7.28 7.20 2j13A1 PHE 225 HE2 -0.03 0.02 -0.08 -0.04 7.38 7.24 2j13A1 PHE 225 HZ -0.06 -0.01 -0.16 -0.04 7.32 7.06 2j13A1 LYS 226 H -0.17 0.67 0.46 -0.55 8.42 8.82 2j13A1 LYS 226 HA 0.06 0.18 0.85 -0.75 4.32 4.67 2j13A1 LYS 226 HB2 -0.31 0.04 -0.04 -0.04 1.87 1.51 2j13A1 LYS 226 HB3 0.10 -0.13 0.09 -0.04 1.79 1.81 2j13A1 LYS 226 HG2 -0.08 0.02 -0.45 -0.04 1.46 0.92 2j13A1 LYS 226 HG3 -0.06 -0.03 -0.10 -0.04 1.46 1.24 2j13A1 LYS 226 HD2 0.04 -0.07 -0.01 -0.04 1.69 1.60 2j13A1 LYS 226 HD3 0.03 0.13 -0.22 -0.04 1.68 1.58 2j13A1 LYS 226 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 2j13A1 LYS 226 HE3 0.02 0.01 -0.09 -0.04 2.99 2.89 2j13A1 SER 227 H 0.13 0.10 0.16 -0.55 8.46 8.31 2j13A1 SER 227 HA 0.14 0.25 0.74 -0.75 4.49 4.87 2j13A1 SER 227 HB2 0.08 -0.01 0.10 -0.04 3.95 4.07 2j13A1 SER 227 HB3 0.09 0.19 0.07 -0.04 3.93 4.24 2j13A1 LEU 228 H -0.03 0.20 0.08 -0.55 8.37 8.07 2j13A1 LEU 228 HA -0.25 0.14 0.37 -0.75 4.35 3.86 2j13A1 LEU 228 HB2 -0.64 -0.04 0.03 -0.04 1.64 0.95 2j13A1 LEU 228 HB3 -0.78 0.07 -0.04 -0.04 1.64 0.84 2j13A1 LEU 228 HG -0.14 -0.02 -0.02 -0.04 1.64 1.41 2j13A1 LEU 228 HD13 -0.29 0.01 -0.10 -0.04 0.93 0.51 2j13A1 LEU 228 HD23 -0.08 0.03 -0.16 -0.04 0.89 0.64 2j13A1 ASP 229 H 0.05 0.08 -0.16 -0.55 8.40 7.82 2j13A1 ASP 229 HA 0.14 0.12 0.49 -0.75 4.63 4.63 2j13A1 ASP 229 HB2 0.09 -0.03 0.01 -0.04 2.71 2.73 2j13A1 ASP 229 HB3 0.09 0.09 -0.05 -0.04 2.70 2.79 2j13A1 ASP 230 H 0.07 0.05 -0.35 -0.55 8.40 7.63 2j13A1 ASP 230 HA 0.04 0.09 0.41 -0.75 4.63 4.42 2j13A1 ASP 230 HB2 0.20 0.19 0.11 -0.04 2.71 3.17 2j13A1 ASP 230 HB3 0.11 0.05 -0.00 -0.04 2.70 2.82 2j13A1 LEU 231 H -0.06 0.31 -0.26 -0.55 8.37 7.81 2j13A1 LEU 231 HA -0.15 0.00 0.26 -0.75 4.35 3.71 2j13A1 LEU 231 HB2 -0.98 -0.02 -0.03 -0.04 1.64 0.57 2j13A1 LEU 231 HB3 -0.54 0.13 0.06 -0.04 1.64 1.25 2j13A1 LEU 231 HG -0.57 -0.10 -0.04 -0.04 1.64 0.90 2j13A1 LEU 231 HD13 -0.88 0.01 -0.31 -0.04 0.93 -0.29 2j13A1 LEU 231 HD23 -1.01 0.04 -0.36 -0.04 0.89 -0.49 2j13A1 VAL 232 H -0.20 0.38 -0.20 -0.55 8.24 7.68 2j13A1 VAL 232 HA -0.26 0.09 0.33 -0.75 4.13 3.54 2j13A1 VAL 232 HB -0.02 0.05 0.12 -0.04 2.12 2.22 2j13A1 VAL 232 HG13 0.05 0.00 -0.11 -0.04 0.97 0.87 2j13A1 VAL 232 HG23 -0.31 0.02 -0.00 -0.04 0.95 0.61 2j13A1 LYS 233 H -0.03 0.39 -0.24 -0.55 8.42 7.99 2j13A1 LYS 233 HA -0.00 0.04 0.49 -0.75 4.32 4.09 2j13A1 LYS 233 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 2j13A1 LYS 233 HB3 0.01 -0.04 -0.00 -0.04 1.79 1.72 2j13A1 LYS 233 HG2 0.02 -0.03 0.01 -0.04 1.46 1.43 2j13A1 LYS 233 HG3 0.02 0.06 0.05 -0.04 1.46 1.55 2j13A1 LYS 233 HD2 0.03 -0.04 -0.07 -0.04 1.69 1.56 2j13A1 LYS 233 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2j13A1 LYS 233 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.94 2j13A1 LYS 233 HE3 0.05 -0.00 -0.08 -0.04 2.99 2.91 2j13A1 SER 234 H -0.02 0.75 -0.08 -0.55 8.46 8.56 2j13A1 SER 234 HA 0.00 -0.04 0.44 -0.75 4.49 4.13 2j13A1 SER 234 HB2 0.02 -0.13 0.11 -0.04 3.95 3.92 2j13A1 SER 234 HB3 0.03 0.06 0.10 -0.04 3.93 4.08 2j13A1 ASN 235 H -0.07 0.36 -0.79 -0.55 8.53 7.48 2j13A1 ASN 235 HA -0.03 0.16 0.11 -0.75 4.76 4.24 2j13A1 ASN 235 HB2 -0.01 0.15 -0.56 -0.04 2.88 2.41 2j13A1 ASN 235 HB3 -0.01 0.01 -0.03 -0.04 2.79 2.72 2j13A1 ASN 235 HD21 0.00 -0.05 0.01 -0.04 7.03 6.95 2j13A1 ASN 235 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.71