============================================================================= 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. HIS 5 0.900 13.820 24.230 41.439 -99.200 -91.000 TYR 20 0.840 -1.233 27.382 53.607 -99.200 -91.000 PHE 21 1.000 2.745 28.426 46.096 -99.200 -91.000 PHE 25 1.000 4.604 23.646 42.722 -99.200 -91.000 TYR 43 0.840 16.285 29.838 56.844 -99.200 -91.000 HIS 47 0.900 17.373 27.281 52.854 -99.200 -91.000 TYR 48 0.840 18.723 28.350 45.646 -99.200 -91.000 TYR 58 0.840 15.869 40.496 42.262 -99.200 -91.000 HIS 61 0.900 23.816 38.547 41.065 -99.200 -91.000 PHE 92 1.000 13.540 35.683 35.067 -99.200 -91.000 TYR 104 0.840 6.265 47.370 33.091 -99.200 -91.000 PHE 111 1.000 4.505 49.483 43.091 -99.200 -91.000 TYR 114 0.840 -4.340 60.744 39.715 -99.200 -91.000 TYR 116 0.840 -9.734 58.918 41.625 -99.200 -91.000 TYR 118 0.840 -9.244 49.386 35.151 -99.200 -91.000 HIS 126 0.900 -9.864 54.488 44.192 -99.200 -91.000 TYR 130 0.840 -8.942 65.060 45.754 -99.200 -91.000 PHE 135 1.000 -6.908 67.617 50.656 -99.200 -91.000 PHE 149 1.000 -7.423 56.481 55.798 -99.200 -91.000 TYR 173 0.840 -4.756 30.314 40.323 -99.200 -91.000 PHE 185 1.000 -11.862 32.657 52.043 -99.200 -91.000 PHE 208 1.000 -18.458 35.079 45.798 -99.200 -91.000 HIS 213 0.900 -17.638 45.243 35.149 -99.200 -91.000 PHE 226 1.000 -9.566 42.125 42.487 -99.200 -91.000 PHE 229 1.000 -11.645 50.183 53.294 -99.200 -91.000 TYR 236 0.840 -17.058 53.974 48.061 -99.200 -91.000 PHE 244 1.000 -0.561 32.893 46.543 -99.200 -91.000 TYR 248 0.840 -4.133 31.317 49.553 -99.200 -91.000 HIS 250 0.900 -10.682 33.482 56.906 -99.200 -91.000 TYR 252 0.840 -3.766 25.369 51.888 -99.200 -91.000 PHE 258 1.000 -6.314 31.812 45.298 -99.200 -91.000 TYR 263 0.840 1.711 19.756 41.166 -99.200 -91.000 HIS 267 0.900 2.405 21.973 30.795 -99.200 -91.000 TYR 277 0.840 -15.801 31.264 50.345 -99.200 -91.000 TYR 282 0.840 -15.616 35.120 63.422 -99.200 -91.000 HIS 285 0.900 -1.709 30.558 66.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pn1A1 GLY 0 HA2 0.04 -0.06 0.09 -0.51 4.01 3.57 2pn1A1 GLY 0 HA3 0.05 -0.06 0.08 -0.51 4.01 3.56 2pn1A1 GLN 2 HA 0.01 -0.01 0.28 -0.75 4.36 3.90 2pn1A1 GLN 2 HB2 0.03 -0.05 0.00 -0.04 2.15 2.10 2pn1A1 GLN 2 HB3 0.04 -0.02 0.07 -0.04 2.02 2.06 2pn1A1 GLN 2 HG2 0.03 -0.02 0.08 -0.04 2.40 2.45 2pn1A1 GLN 2 HG3 0.03 -0.06 0.04 -0.04 2.39 2.36 2pn1A1 GLN 2 HE21 0.02 0.00 0.01 -0.04 6.97 6.95 2pn1A1 GLN 2 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 2pn1A1 LYS 3 H 0.05 0.49 -2.05 -0.55 8.42 6.35 2pn1A1 LYS 3 HA 0.10 0.10 0.69 -0.75 4.32 4.45 2pn1A1 LYS 3 HB2 0.06 0.08 0.05 -0.04 1.87 2.02 2pn1A1 LYS 3 HB3 0.08 -0.05 0.02 -0.04 1.79 1.79 2pn1A1 LYS 3 HG2 0.06 -0.09 -0.13 -0.04 1.46 1.27 2pn1A1 LYS 3 HG3 0.05 -0.04 -0.32 -0.04 1.46 1.11 2pn1A1 LYS 3 HD2 0.04 0.02 -0.03 -0.04 1.69 1.68 2pn1A1 LYS 3 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.67 2pn1A1 LYS 3 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2pn1A1 LYS 3 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 2pn1A1 PRO 4 HA 0.14 0.15 0.69 -0.51 4.44 4.91 2pn1A1 PRO 4 HB2 0.38 -0.09 -0.04 -0.04 2.28 2.48 2pn1A1 PRO 4 HB3 0.06 0.09 0.10 -0.04 2.02 2.22 2pn1A1 PRO 4 HG2 0.19 0.01 0.07 -0.04 2.03 2.26 2pn1A1 PRO 4 HG3 -0.20 0.06 0.06 -0.04 2.03 1.91 2pn1A1 PRO 4 HD2 0.16 0.10 0.01 -0.04 3.68 3.91 2pn1A1 PRO 4 HD3 -0.03 0.19 -0.12 -0.04 3.65 3.66 2pn1A1 HIS 5 H 0.22 0.13 0.20 -0.55 8.41 8.41 2pn1A1 HIS 5 HA 0.12 0.28 0.92 -0.75 4.63 5.19 2pn1A1 HIS 5 HB2 0.07 0.13 0.05 -0.04 3.26 3.47 2pn1A1 HIS 5 HB3 0.06 -0.09 0.38 -0.04 3.20 3.50 2pn1A1 HIS 5 HD2 0.02 0.15 -0.37 -0.04 6.97 6.72 2pn1A1 HIS 5 HE1 0.08 0.01 -0.07 -0.04 7.75 7.72 2pn1A1 LEU 6 H 0.17 0.65 0.23 -0.55 8.37 8.87 2pn1A1 LEU 6 HA 0.02 0.16 0.82 -0.75 4.35 4.60 2pn1A1 LEU 6 HB2 0.01 0.02 0.02 -0.04 1.64 1.65 2pn1A1 LEU 6 HB3 -0.49 0.02 0.19 -0.04 1.64 1.31 2pn1A1 LEU 6 HG -0.30 -0.03 -0.44 -0.04 1.64 0.83 2pn1A1 LEU 6 HD13 -0.04 0.01 -0.24 -0.04 0.93 0.62 2pn1A1 LEU 6 HD23 -0.61 -0.02 -0.10 -0.04 0.89 0.12 2pn1A1 LEU 7 H -0.10 0.75 0.40 -0.55 8.37 8.88 2pn1A1 LEU 7 HA -0.04 0.20 0.78 -0.75 4.35 4.54 2pn1A1 LEU 7 HB2 -0.16 0.06 -0.04 -0.04 1.64 1.46 2pn1A1 LEU 7 HB3 -0.12 -0.04 0.15 -0.04 1.64 1.59 2pn1A1 LEU 7 HG -0.04 -0.12 -0.44 -0.04 1.64 1.00 2pn1A1 LEU 7 HD13 0.08 0.02 -0.40 -0.04 0.93 0.60 2pn1A1 LEU 7 HD23 -0.09 -0.01 -0.17 -0.04 0.89 0.57 2pn1A1 ILE 8 H -0.09 0.78 0.29 -0.55 8.25 8.68 2pn1A1 ILE 8 HA -0.14 0.27 0.93 -0.75 4.18 4.49 2pn1A1 ILE 8 HB -0.15 0.03 0.21 -0.04 1.89 1.93 2pn1A1 ILE 8 HG12 -0.46 -0.01 -0.09 -0.04 1.49 0.88 2pn1A1 ILE 8 HG13 -0.36 0.06 -0.20 -0.04 1.21 0.67 2pn1A1 ILE 8 HG23 -0.14 -0.03 -0.16 -0.04 0.93 0.56 2pn1A1 ILE 8 HD13 -0.58 -0.01 -0.07 -0.04 0.88 0.18 2pn1A1 THR 9 H -0.05 0.60 0.29 -0.55 8.28 8.58 2pn1A1 THR 9 HA 0.02 0.12 0.75 -0.75 4.39 4.53 2pn1A1 THR 9 HB 0.13 -0.10 0.00 -0.04 4.32 4.31 2pn1A1 THR 9 HG23 -0.01 0.04 -0.18 -0.04 1.22 1.04 2pn1A1 SER 10 H 0.05 0.14 0.11 -0.55 8.46 8.21 2pn1A1 SER 10 HA 0.00 -0.10 0.43 -0.75 4.49 4.08 2pn1A1 SER 10 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 2pn1A1 SER 10 HB3 -0.01 -0.00 0.19 -0.04 3.93 4.07 2pn1A1 ALA 11 H -0.02 0.48 0.00 -0.55 8.40 8.31 2pn1A1 ALA 11 HA -0.04 0.13 0.24 -0.75 4.34 3.91 2pn1A1 ALA 11 HB3 -0.07 0.05 -0.13 -0.04 1.41 1.21 2pn1A1 GLY 12 H -0.03 0.02 -0.15 -0.55 8.43 7.72 2pn1A1 GLY 12 HA2 -0.02 -0.00 0.30 -0.51 4.01 3.77 2pn1A1 GLY 12 HA3 -0.01 0.07 0.27 -0.51 4.01 3.83 2pn1A1 ARG 13 H -0.01 0.22 0.22 -0.55 8.46 8.33 2pn1A1 ARG 13 HA -0.02 0.02 0.59 -0.75 4.34 4.18 2pn1A1 ARG 13 HB2 -0.01 -0.03 0.11 -0.04 1.90 1.94 2pn1A1 ARG 13 HB3 -0.01 0.09 0.10 -0.04 1.80 1.94 2pn1A1 ARG 13 HG2 -0.02 0.01 0.17 -0.04 1.67 1.79 2pn1A1 ARG 13 HG3 -0.01 -0.02 0.14 -0.04 1.67 1.73 2pn1A1 ARG 13 HD2 -0.00 -0.02 0.05 -0.04 3.22 3.21 2pn1A1 ARG 13 HD3 -0.00 0.05 0.04 -0.04 3.22 3.27 2pn1A1 ARG 14 H -0.03 0.64 -0.08 -0.55 8.46 8.43 2pn1A1 ARG 14 HA -0.05 0.07 0.45 -0.75 4.34 4.06 2pn1A1 ARG 14 HB2 -0.04 0.18 0.21 -0.04 1.90 2.21 2pn1A1 ARG 14 HB3 -0.04 -0.08 0.14 -0.04 1.80 1.77 2pn1A1 ARG 14 HG2 -0.00 -0.08 -0.07 -0.04 1.67 1.47 2pn1A1 ARG 14 HG3 -0.00 0.07 0.06 -0.04 1.67 1.75 2pn1A1 ARG 14 HD2 0.04 0.02 -0.01 -0.04 3.22 3.24 2pn1A1 ARG 14 HD3 0.03 0.05 0.02 -0.04 3.22 3.28 2pn1A1 ALA 15 H -0.07 0.55 0.04 -0.55 8.40 8.36 2pn1A1 ALA 15 HA -0.09 0.16 0.23 -0.75 4.34 3.89 2pn1A1 ALA 15 HB3 -0.07 0.01 -0.08 -0.04 1.41 1.23 2pn1A1 LYS 16 H -0.16 0.12 0.00 -0.55 8.42 7.83 2pn1A1 LYS 16 HA -0.38 0.13 0.38 -0.75 4.32 3.69 2pn1A1 LYS 16 HB2 -0.23 0.04 0.10 -0.04 1.87 1.74 2pn1A1 LYS 16 HB3 -0.23 -0.02 0.09 -0.04 1.79 1.58 2pn1A1 LYS 16 HG2 -0.22 0.04 -0.01 -0.04 1.46 1.23 2pn1A1 LYS 16 HG3 -0.84 -0.02 -0.14 -0.04 1.46 0.41 2pn1A1 LYS 16 HD2 -0.40 0.04 -0.03 -0.04 1.69 1.26 2pn1A1 LYS 16 HD3 -0.67 -0.03 0.06 -0.04 1.68 1.00 2pn1A1 LYS 16 HE2 -0.20 -0.02 -0.01 -0.04 2.99 2.71 2pn1A1 LYS 16 HE3 -0.16 0.02 -0.00 -0.04 2.99 2.81 2pn1A1 LEU 17 H -0.19 0.06 -0.37 -0.55 8.37 7.32 2pn1A1 LEU 17 HA -0.14 0.03 0.31 -0.75 4.35 3.79 2pn1A1 LEU 17 HB2 -0.07 -0.05 0.03 -0.04 1.64 1.51 2pn1A1 LEU 17 HB3 -0.10 0.16 0.05 -0.04 1.64 1.71 2pn1A1 LEU 17 HG -0.08 0.06 -0.20 -0.04 1.64 1.38 2pn1A1 LEU 17 HD13 -0.57 -0.02 -0.01 -0.04 0.93 0.30 2pn1A1 LEU 17 HD23 -0.47 0.00 -0.04 -0.04 0.89 0.34 2pn1A1 VAL 18 H -0.11 0.40 -0.17 -0.55 8.24 7.82 2pn1A1 VAL 18 HA 0.06 0.01 0.39 -0.75 4.13 3.83 2pn1A1 VAL 18 HB -0.08 0.11 0.08 -0.04 2.12 2.19 2pn1A1 VAL 18 HG13 -0.06 0.04 -0.08 -0.04 0.97 0.82 2pn1A1 VAL 18 HG23 -0.08 0.07 -0.01 -0.04 0.95 0.88 2pn1A1 GLU 19 H -0.18 0.47 -0.20 -0.55 8.60 8.15 2pn1A1 GLU 19 HA -0.07 0.07 0.38 -0.75 4.29 3.92 2pn1A1 GLU 19 HB2 -0.34 0.09 0.16 -0.04 2.09 1.95 2pn1A1 GLU 19 HB3 -0.15 -0.04 -0.01 -0.04 1.99 1.74 2pn1A1 GLU 19 HG2 -0.08 0.03 -0.04 -0.04 2.34 2.22 2pn1A1 GLU 19 HG3 -0.13 0.16 -0.04 -0.04 2.34 2.29 2pn1A1 TYR 20 H -0.34 0.42 -0.23 -0.55 8.29 7.59 2pn1A1 TYR 20 HA -0.29 0.03 0.32 -0.75 4.56 3.87 2pn1A1 TYR 20 HB2 -0.39 0.15 0.13 -0.04 3.06 2.91 2pn1A1 TYR 20 HB3 -0.59 -0.10 -0.02 -0.04 2.98 2.22 2pn1A1 TYR 20 HD2 -0.45 -0.02 -0.07 -0.04 7.15 6.57 2pn1A1 TYR 20 HE2 -0.22 -0.05 -0.09 -0.04 6.85 6.44 2pn1A1 PHE 21 H 0.12 0.43 -0.17 -0.55 8.34 8.16 2pn1A1 PHE 21 HA 0.11 -0.06 0.44 -0.75 4.62 4.35 2pn1A1 PHE 21 HB2 -0.12 0.11 0.17 -0.04 3.15 3.26 2pn1A1 PHE 21 HB3 -0.24 0.04 -0.05 -0.04 3.06 2.77 2pn1A1 PHE 21 HD2 -0.10 0.12 -0.06 -0.04 7.28 7.20 2pn1A1 PHE 21 HE2 -0.14 -0.02 -0.05 -0.04 7.38 7.13 2pn1A1 PHE 21 HZ 0.45 -0.03 -0.08 -0.04 7.32 7.62 2pn1A1 VAL 22 H 0.08 0.66 -0.04 -0.55 8.24 8.39 2pn1A1 VAL 22 HA 0.04 0.03 0.41 -0.75 4.13 3.85 2pn1A1 VAL 22 HB 0.01 0.03 0.15 -0.04 2.12 2.27 2pn1A1 VAL 22 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 2pn1A1 VAL 22 HG23 -0.01 0.05 0.06 -0.04 0.95 1.01 2pn1A1 LYS 23 H 0.05 0.50 -0.22 -0.55 8.42 8.19 2pn1A1 LYS 23 HA 0.04 0.02 0.31 -0.75 4.32 3.94 2pn1A1 LYS 23 HB2 0.06 0.00 0.07 -0.04 1.87 1.96 2pn1A1 LYS 23 HB3 0.10 0.07 0.08 -0.04 1.79 1.99 2pn1A1 LYS 23 HG2 0.06 0.01 -0.14 -0.04 1.46 1.35 2pn1A1 LYS 23 HG3 0.05 -0.04 -0.01 -0.04 1.46 1.42 2pn1A1 LYS 23 HD2 0.14 -0.03 -0.05 -0.04 1.69 1.70 2pn1A1 LYS 23 HD3 0.21 -0.01 -0.08 -0.04 1.68 1.76 2pn1A1 LYS 23 HE2 0.07 -0.02 -0.04 -0.04 2.99 2.96 2pn1A1 LYS 23 HE3 0.11 -0.04 -0.05 -0.04 2.99 2.98 2pn1A1 GLU 24 H 0.10 0.41 -0.19 -0.55 8.60 8.37 2pn1A1 GLU 24 HA -0.02 0.07 0.47 -0.75 4.29 4.06 2pn1A1 GLU 24 HB2 0.13 0.03 -0.14 -0.04 2.09 2.06 2pn1A1 GLU 24 HB3 0.05 -0.10 -0.10 -0.04 1.99 1.81 2pn1A1 GLU 24 HG2 0.13 0.28 0.00 -0.04 2.34 2.72 2pn1A1 GLU 24 HG3 0.13 -0.29 -0.11 -0.04 2.34 2.02 2pn1A1 PHE 25 H 0.27 0.57 -0.23 -0.55 8.34 8.40 2pn1A1 PHE 25 HA -0.68 -0.02 0.67 -0.75 4.62 3.83 2pn1A1 PHE 25 HB2 0.04 0.08 0.06 -0.04 3.15 3.29 2pn1A1 PHE 25 HB3 0.03 0.12 -0.04 -0.04 3.06 3.12 2pn1A1 PHE 25 HD2 0.20 0.05 -0.10 -0.04 7.28 7.39 2pn1A1 PHE 25 HE2 0.34 -0.07 -0.07 -0.04 7.38 7.54 2pn1A1 PHE 25 HZ 0.23 -0.06 -0.12 -0.04 7.32 7.33 2pn1A1 LYS 26 H -1.03 0.31 0.06 -0.55 8.42 7.20 2pn1A1 LYS 26 HA -0.12 0.07 0.27 -0.75 4.32 3.79 2pn1A1 LYS 26 HB2 -0.18 -0.02 0.03 -0.04 1.87 1.66 2pn1A1 LYS 26 HB3 -0.07 -0.08 0.06 -0.04 1.79 1.67 2pn1A1 LYS 26 HG2 -0.33 0.19 0.10 -0.04 1.46 1.37 2pn1A1 LYS 26 HG3 -0.08 -0.11 0.04 -0.04 1.46 1.27 2pn1A1 LYS 26 HD2 -0.05 -0.10 0.03 -0.04 1.69 1.52 2pn1A1 LYS 26 HD3 -0.11 0.21 -0.09 -0.04 1.68 1.65 2pn1A1 LYS 26 HE2 -0.06 -0.03 0.04 -0.04 2.99 2.90 2pn1A1 LYS 26 HE3 -0.03 -0.12 0.01 -0.04 2.99 2.81 2pn1A1 THR 27 H -0.08 0.15 -0.17 -0.55 8.28 7.63 2pn1A1 THR 27 HA 0.06 0.08 0.64 -0.75 4.39 4.42 2pn1A1 THR 27 HB 0.10 -0.05 0.09 -0.04 4.32 4.42 2pn1A1 THR 27 HG23 0.10 -0.04 -0.09 -0.04 1.22 1.14 2pn1A1 GLY 28 H 0.08 0.02 0.10 -0.55 8.43 8.08 2pn1A1 GLY 28 HA2 0.08 -0.03 0.30 -0.51 4.01 3.85 2pn1A1 GLY 28 HA3 0.19 0.27 0.51 -0.51 4.01 4.46 2pn1A1 ARG 29 H 0.20 0.74 0.43 -0.55 8.46 9.27 2pn1A1 ARG 29 HA 0.02 0.12 0.87 -0.75 4.34 4.59 2pn1A1 ARG 29 HB2 -0.15 0.01 -0.25 -0.04 1.90 1.47 2pn1A1 ARG 29 HB3 -0.41 0.02 0.06 -0.04 1.80 1.44 2pn1A1 ARG 29 HG2 -0.32 -0.04 -0.37 -0.04 1.67 0.90 2pn1A1 ARG 29 HG3 -0.15 -0.03 -0.01 -0.04 1.67 1.44 2pn1A1 ARG 29 HD2 -0.98 0.08 -0.09 -0.04 3.22 2.19 2pn1A1 ARG 29 HD3 -0.24 -0.07 -0.09 -0.04 3.22 2.78 2pn1A1 VAL 30 H -0.03 0.23 0.21 -0.55 8.24 8.10 2pn1A1 VAL 30 HA -0.14 0.23 0.94 -0.75 4.13 4.41 2pn1A1 VAL 30 HB -0.08 -0.03 0.12 -0.04 2.12 2.09 2pn1A1 VAL 30 HG13 -0.18 -0.02 -0.12 -0.04 0.97 0.61 2pn1A1 VAL 30 HG23 -0.54 -0.00 -0.23 -0.04 0.95 0.13 2pn1A1 SER 31 H 0.06 0.77 0.36 -0.55 8.46 9.11 2pn1A1 SER 31 HA 0.02 0.24 0.95 -0.75 4.49 4.94 2pn1A1 SER 31 HB2 0.29 -0.06 -0.03 -0.04 3.95 4.11 2pn1A1 SER 31 HB3 0.26 0.04 0.03 -0.04 3.93 4.22 2pn1A1 THR 32 H -0.01 0.55 0.40 -0.55 8.28 8.68 2pn1A1 THR 32 HA -0.03 0.19 1.08 -0.75 4.39 4.88 2pn1A1 THR 32 HB -0.07 -0.19 0.03 -0.04 4.32 4.05 2pn1A1 THR 32 HG23 -0.08 0.05 -0.16 -0.04 1.22 0.99 2pn1A1 ALA 33 H 0.00 0.65 0.44 -0.55 8.40 8.95 2pn1A1 ALA 33 HA 0.08 0.29 0.67 -0.75 4.34 4.62 2pn1A1 ALA 33 HB3 0.11 -0.00 -0.02 -0.04 1.41 1.46 2pn1A1 ASP 34 H 0.06 0.72 0.40 -0.55 8.40 9.03 2pn1A1 ASP 34 HA 0.04 -0.07 0.53 -0.75 4.63 4.38 2pn1A1 ASP 34 HB2 -0.03 0.04 -0.09 -0.04 2.71 2.59 2pn1A1 ASP 34 HB3 -0.02 0.22 0.04 -0.04 2.70 2.91 2pn1A1 CYS 35 H 0.03 0.06 0.17 -0.55 8.50 8.21 2pn1A1 CYS 35 HA 0.06 0.43 0.81 -0.75 4.58 5.13 2pn1A1 CYS 35 HB2 0.02 0.01 0.04 -0.04 2.97 3.00 2pn1A1 CYS 35 HB3 0.03 0.08 -0.17 -0.04 2.97 2.87 2pn1A1 SER 36 H 0.01 -0.00 -0.08 -0.55 8.46 7.85 2pn1A1 SER 36 HA 0.03 0.33 0.93 -0.75 4.49 5.02 2pn1A1 SER 36 HB2 0.01 0.07 -0.03 -0.04 3.95 3.96 2pn1A1 SER 36 HB3 0.01 -0.07 0.05 -0.04 3.93 3.88 2pn1A1 PRO 37 HA 0.06 0.16 0.52 -0.51 4.44 4.68 2pn1A1 PRO 37 HB2 0.09 0.04 -0.02 -0.04 2.28 2.35 2pn1A1 PRO 37 HB3 0.08 0.06 0.08 -0.04 2.02 2.19 2pn1A1 PRO 37 HG2 0.04 0.01 -0.00 -0.04 2.03 2.04 2pn1A1 PRO 37 HG3 0.04 0.09 0.03 -0.04 2.03 2.15 2pn1A1 PRO 37 HD2 0.03 0.08 0.23 -0.04 3.68 3.98 2pn1A1 PRO 37 HD3 0.04 0.20 0.09 -0.04 3.65 3.94 2pn1A1 LEU 38 H 0.04 0.02 -0.39 -0.55 8.37 7.50 2pn1A1 LEU 38 HA 0.08 0.23 0.57 -0.75 4.35 4.47 2pn1A1 LEU 38 HB2 0.02 -0.04 -0.01 -0.04 1.64 1.57 2pn1A1 LEU 38 HB3 0.02 0.03 0.11 -0.04 1.64 1.76 2pn1A1 LEU 38 HG 0.03 -0.06 -0.06 -0.04 1.64 1.51 2pn1A1 LEU 38 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2pn1A1 LEU 38 HD23 0.01 0.03 -0.12 -0.04 0.89 0.77 2pn1A1 ALA 39 H 0.02 0.32 -0.51 -0.55 8.40 7.69 2pn1A1 ALA 39 HA 0.00 0.02 0.55 -0.75 4.34 4.16 2pn1A1 ALA 39 HB3 -0.04 0.00 0.10 -0.04 1.41 1.43 2pn1A1 SER 40 H 0.01 0.14 0.09 -0.55 8.46 8.15 2pn1A1 SER 40 HA 0.15 0.09 0.24 -0.75 4.49 4.21 2pn1A1 SER 40 HB2 0.01 0.02 -0.02 -0.04 3.95 3.92 2pn1A1 SER 40 HB3 0.02 0.03 0.10 -0.04 3.93 4.04 2pn1A1 ALA 41 H -0.05 0.48 -0.19 -0.55 8.40 8.09 2pn1A1 ALA 41 HA -0.07 0.03 0.19 -0.75 4.34 3.74 2pn1A1 ALA 41 HB3 -0.07 -0.08 -0.57 -0.04 1.41 0.65 2pn1A1 LEU 42 H -0.23 0.22 -0.49 -0.55 8.37 7.33 2pn1A1 LEU 42 HA -0.23 -0.06 0.26 -0.75 4.35 3.56 2pn1A1 LEU 42 HB2 -1.13 0.16 0.00 -0.04 1.64 0.63 2pn1A1 LEU 42 HB3 -0.88 0.02 -0.13 -0.04 1.64 0.61 2pn1A1 LEU 42 HG -0.21 -0.13 -0.05 -0.04 1.64 1.21 2pn1A1 LEU 42 HD13 -0.21 0.03 -0.08 -0.04 0.93 0.63 2pn1A1 LEU 42 HD23 -0.10 -0.04 -0.22 -0.04 0.89 0.49 2pn1A1 TYR 43 H -0.38 0.21 -0.40 -0.55 8.29 7.16 2pn1A1 TYR 43 HA -0.28 0.23 0.04 -0.75 4.56 3.80 2pn1A1 TYR 43 HB2 -0.12 0.01 0.04 -0.04 3.06 2.95 2pn1A1 TYR 43 HB3 -0.14 -0.02 0.01 -0.04 2.98 2.78 2pn1A1 TYR 43 HD2 -0.39 0.07 -0.11 -0.04 7.15 6.68 2pn1A1 TYR 43 HE2 -0.22 0.03 -0.14 -0.04 6.85 6.48 2pn1A1 ALA 45 HA -0.00 -0.09 0.31 -0.75 4.34 3.80 2pn1A1 ALA 45 HB3 -0.02 0.04 0.05 -0.04 1.41 1.43 2pn1A1 ASP 46 H -0.01 0.13 0.17 -0.55 8.40 8.14 2pn1A1 ASP 46 HA 0.01 0.05 0.39 -0.75 4.63 4.33 2pn1A1 ASP 46 HB2 -0.02 0.00 0.15 -0.04 2.71 2.80 2pn1A1 ASP 46 HB3 -0.05 -0.01 0.14 -0.04 2.70 2.74 2pn1A1 GLN 47 H -0.11 0.15 0.03 -0.55 8.47 8.00 2pn1A1 GLN 47 HA -0.51 0.14 0.85 -0.75 4.36 4.09 2pn1A1 GLN 47 HB2 -0.03 -0.03 0.09 -0.04 2.15 2.14 2pn1A1 GLN 47 HB3 -0.30 0.01 0.00 -0.04 2.02 1.70 2pn1A1 GLN 47 HG2 -0.10 0.04 -0.07 -0.04 2.40 2.23 2pn1A1 GLN 47 HG3 -0.08 -0.07 -0.09 -0.04 2.39 2.11 2pn1A1 GLN 47 HE21 0.03 0.05 -0.03 -0.04 6.97 6.98 2pn1A1 GLN 47 HE22 -0.01 -0.04 -0.04 -0.04 7.69 7.56 2pn1A1 HIS 48 H -1.02 0.28 0.16 -0.55 8.41 7.29 2pn1A1 HIS 48 HA -0.29 0.20 0.83 -0.75 4.63 4.61 2pn1A1 HIS 48 HB2 -0.29 -0.17 -0.13 -0.04 3.26 2.63 2pn1A1 HIS 48 HB3 -0.28 0.29 0.01 -0.04 3.20 3.18 2pn1A1 HIS 48 HD2 -0.13 0.56 -0.35 -0.04 6.97 7.00 2pn1A1 HIS 48 HE1 0.11 -0.06 -0.06 -0.04 7.75 7.69 2pn1A1 TYR 49 H 0.03 0.47 0.29 -0.55 8.29 8.53 2pn1A1 TYR 49 HA 0.03 0.12 0.91 -0.75 4.56 4.87 2pn1A1 TYR 49 HB2 0.00 -0.07 -0.02 -0.04 3.06 2.93 2pn1A1 TYR 49 HB3 0.01 0.04 -0.01 -0.04 2.98 2.97 2pn1A1 TYR 49 HD2 -0.01 0.04 -0.08 -0.04 7.15 7.06 2pn1A1 TYR 49 HE2 0.01 0.02 -0.13 -0.04 6.85 6.71 2pn1A1 ILE 50 H 0.14 0.13 0.16 -0.55 8.25 8.14 2pn1A1 ILE 50 HA 0.08 0.31 0.83 -0.75 4.18 4.64 2pn1A1 ILE 50 HB 0.09 -0.16 0.09 -0.04 1.89 1.87 2pn1A1 ILE 50 HG12 0.06 -0.06 -0.04 -0.04 1.49 1.42 2pn1A1 ILE 50 HG13 0.05 0.02 -0.30 -0.04 1.21 0.94 2pn1A1 ILE 50 HG23 0.07 0.02 -0.18 -0.04 0.93 0.79 2pn1A1 ILE 50 HD13 0.05 0.01 -0.27 -0.04 0.88 0.64 2pn1A1 VAL 51 H 0.10 0.46 0.18 -0.55 8.24 8.43 2pn1A1 VAL 51 HA 0.11 0.19 0.70 -0.75 4.13 4.37 2pn1A1 VAL 51 HB 0.10 0.05 0.00 -0.04 2.12 2.23 2pn1A1 VAL 51 HG13 0.05 0.01 -0.29 -0.04 0.97 0.70 2pn1A1 VAL 51 HG23 0.20 0.02 -0.24 -0.04 0.95 0.89 2pn1A1 PRO 52 HA 0.05 0.09 0.57 -0.51 4.44 4.64 2pn1A1 PRO 52 HB2 0.18 0.09 -0.10 -0.04 2.28 2.41 2pn1A1 PRO 52 HB3 -0.05 -0.04 0.07 -0.04 2.02 1.96 2pn1A1 PRO 52 HG2 -0.38 0.06 -0.14 -0.04 2.03 1.54 2pn1A1 PRO 52 HG3 -0.32 0.07 -0.02 -0.04 2.03 1.71 2pn1A1 PRO 52 HD2 0.04 0.11 0.10 -0.04 3.68 3.89 2pn1A1 PRO 52 HD3 0.13 0.18 0.11 -0.04 3.65 4.03 2pn1A1 LYS 53 H 0.01 0.10 0.15 -0.55 8.42 8.13 2pn1A1 LYS 53 HA -0.06 0.06 0.62 -0.75 4.32 4.19 2pn1A1 LYS 53 HB2 -0.03 -0.02 0.11 -0.04 1.87 1.88 2pn1A1 LYS 53 HB3 -0.06 -0.04 0.11 -0.04 1.79 1.76 2pn1A1 LYS 53 HG2 -0.01 0.00 0.07 -0.04 1.46 1.48 2pn1A1 LYS 53 HG3 -0.00 0.05 0.10 -0.04 1.46 1.56 2pn1A1 LYS 53 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 2pn1A1 LYS 53 HD3 -0.01 0.05 0.02 -0.04 1.68 1.70 2pn1A1 LYS 53 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 2pn1A1 LYS 53 HE3 -0.02 -0.07 0.01 -0.04 2.99 2.87 2pn1A1 ILE 54 H -0.26 0.11 0.12 -0.55 8.25 7.68 2pn1A1 ILE 54 HA -1.24 0.14 0.28 -0.75 4.18 2.60 2pn1A1 ILE 54 HB -0.40 0.07 -0.00 -0.04 1.89 1.52 2pn1A1 ILE 54 HG12 -0.17 -0.08 0.05 -0.04 1.49 1.25 2pn1A1 ILE 54 HG13 -0.16 0.07 -0.19 -0.04 1.21 0.90 2pn1A1 ILE 54 HG23 -0.53 -0.01 0.00 -0.04 0.93 0.36 2pn1A1 ILE 54 HD13 -0.12 0.02 -0.20 -0.04 0.88 0.54 2pn1A1 ASP 55 H -0.12 -0.02 -0.27 -0.55 8.40 7.43 2pn1A1 ASP 55 HA -0.05 0.21 0.61 -0.75 4.63 4.64 2pn1A1 ASP 55 HB2 -0.02 0.05 0.07 -0.04 2.71 2.77 2pn1A1 ASP 55 HB3 -0.04 0.01 0.02 -0.04 2.70 2.65 2pn1A1 GLU 56 H -0.05 0.27 -0.38 -0.55 8.60 7.90 2pn1A1 GLU 56 HA -0.01 0.07 0.53 -0.75 4.29 4.13 2pn1A1 GLU 56 HB2 0.01 0.11 0.04 -0.04 2.09 2.21 2pn1A1 GLU 56 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.91 2pn1A1 GLU 56 HG2 -0.01 0.06 0.02 -0.04 2.34 2.36 2pn1A1 GLU 56 HG3 -0.02 -0.09 0.04 -0.04 2.34 2.23 2pn1A1 VAL 57 H 0.00 0.13 0.16 -0.55 8.24 7.99 2pn1A1 VAL 57 HA 0.02 0.15 0.32 -0.75 4.13 3.87 2pn1A1 VAL 57 HB 0.00 -0.05 0.13 -0.04 2.12 2.15 2pn1A1 VAL 57 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 2pn1A1 VAL 57 HG23 0.00 0.02 0.10 -0.04 0.95 1.03 2pn1A1 GLU 58 H -0.02 0.07 -0.14 -0.55 8.60 7.97 2pn1A1 GLU 58 HA 0.02 0.12 0.45 -0.75 4.29 4.13 2pn1A1 GLU 58 HB2 0.05 0.02 0.12 -0.04 2.09 2.24 2pn1A1 GLU 58 HB3 -0.01 0.02 0.06 -0.04 1.99 2.02 2pn1A1 GLU 58 HG2 -0.57 0.02 -0.23 -0.04 2.34 1.52 2pn1A1 GLU 58 HG3 -0.33 0.07 -0.02 -0.04 2.34 2.01 2pn1A1 TYR 59 H 0.12 0.51 -0.62 -0.55 8.29 7.74 2pn1A1 TYR 59 HA -0.06 0.01 0.21 -0.75 4.56 3.97 2pn1A1 TYR 59 HB2 -0.03 0.15 -0.01 -0.04 3.06 3.13 2pn1A1 TYR 59 HB3 -0.00 0.06 0.06 -0.04 2.98 3.06 2pn1A1 TYR 59 HD2 0.01 0.00 -0.24 -0.04 7.15 6.87 2pn1A1 TYR 59 HE2 0.02 0.03 -0.15 -0.04 6.85 6.71 2pn1A1 ILE 60 H 0.12 0.24 -0.06 -0.55 8.25 7.99 2pn1A1 ILE 60 HA -0.04 0.07 0.36 -0.75 4.18 3.81 2pn1A1 ILE 60 HB 0.03 0.02 0.07 -0.04 1.89 1.97 2pn1A1 ILE 60 HG12 0.21 -0.01 0.02 -0.04 1.49 1.67 2pn1A1 ILE 60 HG13 0.12 0.08 -0.00 -0.04 1.21 1.37 2pn1A1 ILE 60 HG23 -0.04 0.01 -0.10 -0.04 0.93 0.76 2pn1A1 ILE 60 HD13 0.28 -0.01 -0.14 -0.04 0.88 0.97 2pn1A1 ASP 61 H -0.00 0.11 -0.23 -0.55 8.40 7.73 2pn1A1 ASP 61 HA -0.08 0.06 0.35 -0.75 4.63 4.21 2pn1A1 ASP 61 HB2 0.11 0.08 0.07 -0.04 2.71 2.93 2pn1A1 ASP 61 HB3 0.03 0.03 -0.05 -0.04 2.70 2.67 2pn1A1 HIS 62 H 0.13 0.51 -0.24 -0.55 8.41 8.26 2pn1A1 HIS 62 HA -0.09 0.03 0.50 -0.75 4.63 4.31 2pn1A1 HIS 62 HB2 -0.12 0.14 0.16 -0.04 3.26 3.40 2pn1A1 HIS 62 HB3 -0.10 -0.03 -0.01 -0.04 3.20 3.03 2pn1A1 HIS 62 HD2 -0.04 -0.05 -0.02 -0.04 6.97 6.83 2pn1A1 HIS 62 HE1 0.00 0.00 -0.03 -0.04 7.75 7.68 2pn1A1 LEU 63 H -0.16 0.51 -0.05 -0.55 8.37 8.12 2pn1A1 LEU 63 HA -0.10 0.02 0.41 -0.75 4.35 3.93 2pn1A1 LEU 63 HB2 0.04 0.08 0.10 -0.04 1.64 1.81 2pn1A1 LEU 63 HB3 0.21 0.00 -0.11 -0.04 1.64 1.70 2pn1A1 LEU 63 HG -0.85 0.07 -0.06 -0.04 1.64 0.76 2pn1A1 LEU 63 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.72 2pn1A1 LEU 63 HD23 -0.12 -0.02 -0.09 -0.04 0.89 0.62 2pn1A1 LEU 64 H -0.16 0.54 -0.17 -0.55 8.37 8.03 2pn1A1 LEU 64 HA -0.20 0.06 0.42 -0.75 4.35 3.89 2pn1A1 LEU 64 HB2 -0.21 0.08 0.13 -0.04 1.64 1.59 2pn1A1 LEU 64 HB3 -0.25 0.02 -0.01 -0.04 1.64 1.36 2pn1A1 LEU 64 HG -0.75 0.04 -0.03 -0.04 1.64 0.86 2pn1A1 LEU 64 HD13 -0.30 -0.04 -0.13 -0.04 0.93 0.42 2pn1A1 LEU 64 HD23 -0.99 0.01 -0.22 -0.04 0.89 -0.36 2pn1A1 THR 65 H -0.12 0.43 -0.15 -0.55 8.28 7.89 2pn1A1 THR 65 HA -0.10 0.04 0.41 -0.75 4.39 3.98 2pn1A1 THR 65 HB -0.17 0.08 0.13 -0.04 4.32 4.32 2pn1A1 THR 65 HG23 -0.12 -0.01 -0.05 -0.04 1.22 0.99 2pn1A1 LEU 66 H -0.12 0.56 -0.10 -0.55 8.37 8.16 2pn1A1 LEU 66 HA -0.19 0.02 0.46 -0.75 4.35 3.88 2pn1A1 LEU 66 HB2 -0.16 0.01 0.07 -0.04 1.64 1.52 2pn1A1 LEU 66 HB3 -0.15 0.07 0.09 -0.04 1.64 1.62 2pn1A1 LEU 66 HG -0.42 0.03 -0.28 -0.04 1.64 0.94 2pn1A1 LEU 66 HD13 -0.76 -0.00 -0.03 -0.04 0.93 0.09 2pn1A1 LEU 66 HD23 -0.18 -0.02 -0.14 -0.04 0.89 0.51 2pn1A1 CYS 67 H -0.08 0.53 -0.25 -0.55 8.50 8.16 2pn1A1 CYS 67 HA -0.13 -0.03 0.35 -0.75 4.58 4.01 2pn1A1 CYS 67 HB2 0.03 0.10 0.15 -0.04 2.97 3.21 2pn1A1 CYS 67 HB3 0.02 0.10 -0.06 -0.04 2.97 2.99 2pn1A1 GLN 68 H -0.07 0.44 -0.10 -0.55 8.47 8.19 2pn1A1 GLN 68 HA -0.03 0.12 0.47 -0.75 4.36 4.17 2pn1A1 GLN 68 HB2 -0.07 0.02 0.16 -0.04 2.15 2.22 2pn1A1 GLN 68 HB3 -0.04 -0.05 -0.01 -0.04 2.02 1.88 2pn1A1 GLN 68 HG2 -0.04 0.07 0.08 -0.04 2.40 2.47 2pn1A1 GLN 68 HG3 -0.07 0.15 0.09 -0.04 2.39 2.52 2pn1A1 GLN 68 HE21 -0.04 -0.07 0.01 -0.04 6.97 6.82 2pn1A1 GLN 68 HE22 -0.04 0.08 0.04 -0.04 7.69 7.73 2pn1A1 ASP 69 H -0.08 0.52 -0.11 -0.55 8.40 8.18 2pn1A1 ASP 69 HA -0.04 0.02 0.49 -0.75 4.63 4.35 2pn1A1 ASP 69 HB2 -0.11 0.07 0.17 -0.04 2.71 2.79 2pn1A1 ASP 69 HB3 -0.06 -0.06 0.03 -0.04 2.70 2.57 2pn1A1 GLU 70 H -0.10 0.48 -0.23 -0.55 8.60 8.20 2pn1A1 GLU 70 HA 0.03 0.13 0.70 -0.75 4.29 4.41 2pn1A1 GLU 70 HB2 -0.20 0.05 0.00 -0.04 2.09 1.90 2pn1A1 GLU 70 HB3 0.11 -0.05 0.07 -0.04 1.99 2.07 2pn1A1 GLU 70 HG2 -0.26 0.01 -0.07 -0.04 2.34 1.99 2pn1A1 GLU 70 HG3 -0.79 -0.09 -0.07 -0.04 2.34 1.35 2pn1A1 GLY 71 H -0.01 0.26 -0.35 -0.55 8.43 7.79 2pn1A1 GLY 71 HA2 0.03 0.06 0.29 -0.51 4.01 3.87 2pn1A1 GLY 71 HA3 0.10 -0.02 0.35 -0.51 4.01 3.93 2pn1A1 VAL 72 H -0.11 0.36 -0.05 -0.55 8.24 7.88 2pn1A1 VAL 72 HA -0.43 0.06 0.47 -0.75 4.13 3.47 2pn1A1 VAL 72 HB -0.13 -0.09 0.07 -0.04 2.12 1.93 2pn1A1 VAL 72 HG13 -0.15 -0.03 -0.10 -0.04 0.97 0.65 2pn1A1 VAL 72 HG23 -0.47 -0.02 -0.15 -0.04 0.95 0.27 2pn1A1 THR 73 H 0.04 0.41 0.46 -0.55 8.28 8.65 2pn1A1 THR 73 HA 0.04 0.25 0.93 -0.75 4.39 4.85 2pn1A1 THR 73 HB 0.07 0.03 0.17 -0.04 4.32 4.55 2pn1A1 THR 73 HG23 0.10 0.10 0.09 -0.04 1.22 1.47 2pn1A1 ALA 74 H 0.01 0.51 0.37 -0.55 8.40 8.74 2pn1A1 ALA 74 HA -0.01 0.22 0.76 -0.75 4.34 4.55 2pn1A1 ALA 74 HB3 0.07 0.00 0.01 -0.04 1.41 1.45 2pn1A1 LEU 75 H -0.08 0.60 0.37 -0.55 8.37 8.71 2pn1A1 LEU 75 HA -0.12 0.31 0.99 -0.75 4.35 4.78 2pn1A1 LEU 75 HB2 -0.24 0.03 -0.27 -0.04 1.64 1.12 2pn1A1 LEU 75 HB3 -0.34 -0.08 -0.02 -0.04 1.64 1.15 2pn1A1 LEU 75 HG -0.16 0.07 -0.03 -0.04 1.64 1.47 2pn1A1 LEU 75 HD13 -0.53 -0.01 -0.16 -0.04 0.93 0.19 2pn1A1 LEU 75 HD23 -0.19 -0.03 -0.24 -0.04 0.89 0.40 2pn1A1 LEU 76 H -0.11 0.63 0.39 -0.55 8.37 8.73 2pn1A1 LEU 76 HA -0.05 0.18 0.78 -0.75 4.35 4.51 2pn1A1 LEU 76 HB2 -0.04 0.03 -0.12 -0.04 1.64 1.46 2pn1A1 LEU 76 HB3 -0.14 -0.02 0.09 -0.04 1.64 1.52 2pn1A1 LEU 76 HG 0.07 0.07 -0.08 -0.04 1.64 1.66 2pn1A1 LEU 76 HD13 0.10 0.03 0.14 -0.04 0.93 1.16 2pn1A1 LEU 76 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.82 2pn1A1 THR 77 H -0.02 0.25 0.18 -0.55 8.28 8.15 2pn1A1 THR 77 HA -0.02 0.24 0.99 -0.75 4.39 4.85 2pn1A1 THR 77 HB -0.01 -0.01 -0.04 -0.04 4.32 4.23 2pn1A1 THR 77 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.01 2pn1A1 LEU 78 H 0.01 0.30 0.17 -0.55 8.37 8.30 2pn1A1 LEU 78 HA 0.10 0.16 0.82 -0.75 4.35 4.68 2pn1A1 LEU 78 HB2 0.01 0.25 0.07 -0.04 1.64 1.93 2pn1A1 LEU 78 HB3 0.05 -0.05 0.14 -0.04 1.64 1.73 2pn1A1 LEU 78 HG -0.02 0.07 -0.20 -0.04 1.64 1.44 2pn1A1 LEU 78 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 2pn1A1 LEU 78 HD23 0.06 0.03 -0.17 -0.04 0.89 0.77 2pn1A1 ILE 79 H 0.01 0.04 0.00 -0.55 8.25 7.75 2pn1A1 ILE 79 HA 0.04 0.26 0.95 -0.75 4.18 4.67 2pn1A1 ILE 79 HB 0.01 0.00 0.09 -0.04 1.89 1.96 2pn1A1 ILE 79 HG12 -0.02 -0.01 0.06 -0.04 1.49 1.48 2pn1A1 ILE 79 HG13 -0.04 -0.22 -0.13 -0.04 1.21 0.78 2pn1A1 ILE 79 HG23 0.01 0.04 -0.11 -0.04 0.93 0.83 2pn1A1 ILE 79 HD13 -0.04 0.01 0.01 -0.04 0.88 0.81 2pn1A1 ASP 80 H 0.05 0.20 0.12 -0.55 8.40 8.22 2pn1A1 ASP 80 HA -0.01 0.12 0.36 -0.75 4.63 4.34 2pn1A1 ASP 80 HB2 0.24 -0.00 0.13 -0.04 2.71 3.04 2pn1A1 ASP 80 HB3 0.37 0.05 0.00 -0.04 2.70 3.09 2pn1A1 PRO 81 HA -0.69 0.14 0.43 -0.51 4.44 3.81 2pn1A1 PRO 81 HB2 -0.07 -0.02 -0.07 -0.04 2.28 2.07 2pn1A1 PRO 81 HB3 -0.01 0.07 0.05 -0.04 2.02 2.09 2pn1A1 PRO 81 HG2 0.06 0.04 0.03 -0.04 2.03 2.11 2pn1A1 PRO 81 HG3 0.25 0.11 0.03 -0.04 2.03 2.37 2pn1A1 PRO 81 HD2 -0.00 0.02 -0.07 -0.04 3.68 3.59 2pn1A1 PRO 81 HD3 0.11 0.08 0.14 -0.04 3.65 3.95 2pn1A1 GLU 82 H -0.11 0.22 -0.46 -0.55 8.60 7.71 2pn1A1 GLU 82 HA -0.10 0.12 0.63 -0.75 4.29 4.18 2pn1A1 GLU 82 HB2 -0.08 -0.08 0.00 -0.04 2.09 1.89 2pn1A1 GLU 82 HB3 -0.04 0.12 -0.02 -0.04 1.99 2.00 2pn1A1 GLU 82 HG2 0.03 -0.00 -0.01 -0.04 2.34 2.32 2pn1A1 GLU 82 HG3 -0.05 0.01 0.01 -0.04 2.34 2.27 2pn1A1 LEU 83 H -0.14 0.38 -0.18 -0.55 8.37 7.88 2pn1A1 LEU 83 HA -0.05 0.05 0.34 -0.75 4.35 3.94 2pn1A1 LEU 83 HB2 -0.15 0.08 0.18 -0.04 1.64 1.70 2pn1A1 LEU 83 HB3 -0.08 0.02 0.02 -0.04 1.64 1.55 2pn1A1 LEU 83 HG -0.06 0.06 0.01 -0.04 1.64 1.61 2pn1A1 LEU 83 HD13 -0.03 -0.00 -0.14 -0.04 0.93 0.71 2pn1A1 LEU 83 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 2pn1A1 GLY 84 H -0.21 0.25 -0.09 -0.55 8.43 7.83 2pn1A1 GLY 84 HA2 0.01 0.05 0.45 -0.51 4.01 4.01 2pn1A1 GLY 84 HA3 -0.11 0.09 0.24 -0.51 4.01 3.72 2pn1A1 LEU 85 H -0.03 0.17 -0.42 -0.55 8.37 7.54 2pn1A1 LEU 85 HA 0.08 0.04 0.40 -0.75 4.35 4.11 2pn1A1 LEU 85 HB2 -0.01 0.06 0.11 -0.04 1.64 1.75 2pn1A1 LEU 85 HB3 0.03 0.09 0.12 -0.04 1.64 1.84 2pn1A1 LEU 85 HG 0.15 -0.04 -0.13 -0.04 1.64 1.58 2pn1A1 LEU 85 HD13 0.06 -0.00 0.03 -0.04 0.93 0.97 2pn1A1 LEU 85 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 2pn1A1 LEU 86 H 0.04 0.60 -0.07 -0.55 8.37 8.39 2pn1A1 LEU 86 HA 0.11 0.02 0.46 -0.75 4.35 4.18 2pn1A1 LEU 86 HB2 -0.02 0.14 0.05 -0.04 1.64 1.77 2pn1A1 LEU 86 HB3 -0.10 -0.01 -0.11 -0.04 1.64 1.38 2pn1A1 LEU 86 HG 0.04 0.05 -0.02 -0.04 1.64 1.67 2pn1A1 LEU 86 HD13 -0.07 -0.01 -0.18 -0.04 0.93 0.64 2pn1A1 LEU 86 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.66 2pn1A1 ALA 87 H 0.06 0.57 -0.11 -0.55 8.40 8.38 2pn1A1 ALA 87 HA 0.05 0.08 0.42 -0.75 4.34 4.14 2pn1A1 ALA 87 HB3 0.15 -0.01 0.07 -0.04 1.41 1.58 2pn1A1 GLN 88 H 0.14 0.63 -0.13 -0.55 8.47 8.56 2pn1A1 GLN 88 HA -0.20 -0.01 0.47 -0.75 4.36 3.86 2pn1A1 GLN 88 HB2 -0.29 0.04 0.15 -0.04 2.15 2.01 2pn1A1 GLN 88 HB3 -0.03 0.13 0.12 -0.04 2.02 2.20 2pn1A1 GLN 88 HG2 -0.15 -0.02 -0.05 -0.04 2.40 2.14 2pn1A1 GLN 88 HG3 -0.45 -0.05 0.07 -0.04 2.39 1.92 2pn1A1 GLN 88 HE21 -0.06 -0.01 -0.01 -0.04 6.97 6.85 2pn1A1 GLN 88 HE22 -0.16 -0.01 0.00 -0.04 7.69 7.48 2pn1A1 ALA 89 H 0.08 0.33 -0.39 -0.55 8.40 7.88 2pn1A1 ALA 89 HA 0.03 0.08 0.68 -0.75 4.34 4.38 2pn1A1 ALA 89 HB3 0.17 0.01 0.10 -0.04 1.41 1.66 2pn1A1 THR 90 H 0.08 0.41 -0.34 -0.55 8.28 7.87 2pn1A1 THR 90 HA 0.18 0.00 0.31 -0.75 4.39 4.13 2pn1A1 THR 90 HB 0.05 0.00 0.08 -0.04 4.32 4.41 2pn1A1 THR 90 HG23 0.03 -0.02 0.15 -0.04 1.22 1.34 2pn1A1 GLU 91 H 0.03 0.21 -0.16 -0.55 8.60 8.14 2pn1A1 GLU 91 HA 0.03 0.10 0.42 -0.75 4.29 4.09 2pn1A1 GLU 91 HB2 -0.01 0.02 0.05 -0.04 2.09 2.11 2pn1A1 GLU 91 HB3 -0.01 0.03 0.03 -0.04 1.99 2.01 2pn1A1 GLU 91 HG2 0.00 -0.01 0.06 -0.04 2.34 2.35 2pn1A1 GLU 91 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 2pn1A1 ARG 92 H 0.00 0.29 -0.26 -0.55 8.46 7.95 2pn1A1 ARG 92 HA -0.09 0.07 0.50 -0.75 4.34 4.06 2pn1A1 ARG 92 HB2 -0.20 0.14 0.11 -0.04 1.90 1.92 2pn1A1 ARG 92 HB3 -0.23 -0.01 0.01 -0.04 1.80 1.53 2pn1A1 ARG 92 HG2 -0.08 0.01 0.00 -0.04 1.67 1.56 2pn1A1 ARG 92 HG3 -0.05 -0.07 0.01 -0.04 1.67 1.52 2pn1A1 ARG 92 HD2 -0.05 -0.00 0.01 -0.04 3.22 3.13 2pn1A1 ARG 92 HD3 -0.06 0.01 0.05 -0.04 3.22 3.17 2pn1A1 PHE 93 H 0.11 0.33 -0.08 -0.55 8.34 8.15 2pn1A1 PHE 93 HA -0.03 0.04 0.52 -0.75 4.62 4.40 2pn1A1 PHE 93 HB2 -0.02 0.04 0.12 -0.04 3.15 3.25 2pn1A1 PHE 93 HB3 -0.02 0.13 -0.08 -0.04 3.06 3.05 2pn1A1 PHE 93 HD2 -0.03 0.09 -0.16 -0.04 7.28 7.13 2pn1A1 PHE 93 HE2 -0.05 0.01 -0.21 -0.04 7.38 7.09 2pn1A1 PHE 93 HZ -0.09 -0.08 -0.13 -0.04 7.32 6.98 2pn1A1 GLN 94 H 0.10 0.51 -0.00 -0.55 8.47 8.53 2pn1A1 GLN 94 HA 0.06 0.12 0.37 -0.75 4.36 4.16 2pn1A1 GLN 94 HB2 0.03 -0.02 0.16 -0.04 2.15 2.28 2pn1A1 GLN 94 HB3 0.03 -0.03 0.02 -0.04 2.02 2.00 2pn1A1 GLN 94 HG2 0.04 0.05 -0.00 -0.04 2.40 2.45 2pn1A1 GLN 94 HG3 0.06 0.11 0.05 -0.04 2.39 2.58 2pn1A1 GLN 94 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 2pn1A1 GLN 94 HE22 0.03 0.03 0.00 -0.04 7.69 7.71 2pn1A1 ALA 95 H -0.01 0.34 -0.34 -0.55 8.40 7.84 2pn1A1 ALA 95 HA -0.01 0.03 0.49 -0.75 4.34 4.09 2pn1A1 ALA 95 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 2pn1A1 ILE 96 H -0.02 0.32 -0.42 -0.55 8.25 7.59 2pn1A1 ILE 96 HA -0.02 0.13 0.82 -0.75 4.18 4.36 2pn1A1 ILE 96 HB -0.03 -0.01 0.18 -0.04 1.89 1.99 2pn1A1 ILE 96 HG12 -0.06 0.04 0.16 -0.04 1.49 1.60 2pn1A1 ILE 96 HG13 0.04 0.04 -0.12 -0.04 1.21 1.13 2pn1A1 ILE 96 HG23 -0.09 -0.00 -0.05 -0.04 0.93 0.75 2pn1A1 ILE 96 HD13 -0.04 -0.05 0.03 -0.04 0.88 0.77 2pn1A1 GLY 97 H 0.02 0.33 -0.31 -0.55 8.43 7.92 2pn1A1 GLY 97 HA2 0.03 0.00 0.29 -0.51 4.01 3.83 2pn1A1 GLY 97 HA3 0.02 0.07 0.55 -0.51 4.01 4.14 2pn1A1 VAL 98 H 0.08 0.53 -0.12 -0.55 8.24 8.19 2pn1A1 VAL 98 HA 0.05 0.34 0.61 -0.75 4.13 4.38 2pn1A1 VAL 98 HB 0.28 -0.13 -0.06 -0.04 2.12 2.17 2pn1A1 VAL 98 HG13 0.01 -0.05 -0.53 -0.04 0.97 0.37 2pn1A1 VAL 98 HG23 0.07 0.08 -0.26 -0.04 0.95 0.80 2pn1A1 THR 99 H 0.03 0.69 0.26 -0.55 8.28 8.71 2pn1A1 THR 99 HA 0.03 0.04 0.69 -0.75 4.39 4.40 2pn1A1 THR 99 HB 0.03 0.04 0.24 -0.04 4.32 4.59 2pn1A1 THR 99 HG23 0.02 -0.03 -0.24 -0.04 1.22 0.94 2pn1A1 VAL 100 H -0.02 0.18 0.13 -0.55 8.24 7.98 2pn1A1 VAL 100 HA -0.17 0.07 0.67 -0.75 4.13 3.95 2pn1A1 VAL 100 HB -0.06 -0.02 0.12 -0.04 2.12 2.11 2pn1A1 VAL 100 HG13 -0.15 -0.01 -0.29 -0.04 0.97 0.48 2pn1A1 VAL 100 HG23 -0.36 0.02 -0.11 -0.04 0.95 0.46 2pn1A1 ILE 101 H -0.06 0.87 0.33 -0.55 8.25 8.84 2pn1A1 ILE 101 HA -0.01 0.09 0.62 -0.75 4.18 4.13 2pn1A1 ILE 101 HB 0.01 -0.02 0.29 -0.04 1.89 2.13 2pn1A1 ILE 101 HG12 0.05 0.01 -0.08 -0.04 1.49 1.43 2pn1A1 ILE 101 HG13 0.01 0.05 -0.06 -0.04 1.21 1.16 2pn1A1 ILE 101 HG23 0.04 -0.01 -0.04 -0.04 0.93 0.88 2pn1A1 ILE 101 HD13 0.10 -0.02 -0.10 -0.04 0.88 0.82 2pn1A1 VAL 102 H -0.03 0.50 0.10 -0.55 8.24 8.27 2pn1A1 VAL 102 HA -0.04 0.13 0.62 -0.75 4.13 4.08 2pn1A1 VAL 102 HB -0.04 -0.03 -0.27 -0.04 2.12 1.73 2pn1A1 VAL 102 HG13 -0.02 0.01 -0.28 -0.04 0.97 0.64 2pn1A1 VAL 102 HG23 -0.03 0.09 0.07 -0.04 0.95 1.03 2pn1A1 SER 103 H -0.05 0.13 0.14 -0.55 8.46 8.14 2pn1A1 SER 103 HA -0.04 0.17 0.56 -0.75 4.49 4.42 2pn1A1 SER 103 HB2 -0.06 -0.05 0.04 -0.04 3.95 3.84 2pn1A1 SER 103 HB3 -0.06 0.08 0.08 -0.04 3.93 3.99 2pn1A1 PRO 104 HA 0.03 0.08 0.48 -0.51 4.44 4.53 2pn1A1 PRO 104 HB2 -0.00 -0.12 0.06 -0.04 2.28 2.18 2pn1A1 PRO 104 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 2pn1A1 PRO 104 HG2 -0.01 0.09 0.13 -0.04 2.03 2.20 2pn1A1 PRO 104 HG3 -0.00 0.08 0.14 -0.04 2.03 2.20 2pn1A1 PRO 104 HD2 -0.03 0.08 0.09 -0.04 3.68 3.78 2pn1A1 PRO 104 HD3 -0.03 0.24 0.28 -0.04 3.65 4.10 2pn1A1 TYR 105 H 0.15 0.21 0.15 -0.55 8.29 8.25 2pn1A1 TYR 105 HA -0.03 0.08 0.37 -0.75 4.56 4.23 2pn1A1 TYR 105 HB2 -0.01 0.08 -0.03 -0.04 3.06 3.06 2pn1A1 TYR 105 HB3 -0.01 -0.02 0.10 -0.04 2.98 3.01 2pn1A1 TYR 105 HD2 -0.01 0.03 -0.01 -0.04 7.15 7.12 2pn1A1 TYR 105 HE2 -0.01 0.01 -0.07 -0.04 6.85 6.74 2pn1A1 ALA 106 H 0.11 0.14 -0.10 -0.55 8.40 8.00 2pn1A1 ALA 106 HA -0.09 0.05 0.40 -0.75 4.34 3.94 2pn1A1 ALA 106 HB3 0.03 0.03 0.05 -0.04 1.41 1.49 2pn1A1 ALA 107 H -0.05 0.13 -0.34 -0.55 8.40 7.59 2pn1A1 ALA 107 HA -0.12 0.08 0.38 -0.75 4.34 3.92 2pn1A1 ALA 107 HB3 -0.08 0.07 -0.04 -0.04 1.41 1.32 2pn1A1 CYS 108 H -0.12 0.51 -0.17 -0.55 8.50 8.17 2pn1A1 CYS 108 HA -0.10 0.05 0.38 -0.75 4.58 4.16 2pn1A1 CYS 108 HB2 -0.22 0.08 0.08 -0.04 2.97 2.87 2pn1A1 CYS 108 HB3 -0.16 -0.15 -0.06 -0.04 2.97 2.56 2pn1A1 GLU 109 H -0.32 0.62 -0.09 -0.55 8.60 8.27 2pn1A1 GLU 109 HA -0.09 -0.02 0.47 -0.75 4.29 3.90 2pn1A1 GLU 109 HB2 -0.28 0.09 0.11 -0.04 2.09 1.96 2pn1A1 GLU 109 HB3 -0.13 -0.04 0.02 -0.04 1.99 1.79 2pn1A1 GLU 109 HG2 -1.25 0.15 0.04 -0.04 2.34 1.24 2pn1A1 GLU 109 HG3 -0.71 -0.03 -0.02 -0.04 2.34 1.54 2pn1A1 LEU 110 H -0.12 0.58 -0.11 -0.55 8.37 8.17 2pn1A1 LEU 110 HA -0.04 -0.06 0.53 -0.75 4.35 4.02 2pn1A1 LEU 110 HB2 -0.08 -0.02 0.13 -0.04 1.64 1.62 2pn1A1 LEU 110 HB3 -0.15 0.11 0.17 -0.04 1.64 1.72 2pn1A1 LEU 110 HG -0.07 -0.09 0.07 -0.04 1.64 1.50 2pn1A1 LEU 110 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.76 2pn1A1 LEU 110 HD23 -0.34 0.02 -0.32 -0.04 0.89 0.20 2pn1A1 CYS 111 H -0.09 0.48 -0.15 -0.55 8.50 8.19 2pn1A1 CYS 111 HA -0.07 0.06 0.55 -0.75 4.58 4.36 2pn1A1 CYS 111 HB2 -0.06 0.03 0.16 -0.04 2.97 3.06 2pn1A1 CYS 111 HB3 -0.07 0.26 0.11 -0.04 2.97 3.23 2pn1A1 PHE 112 H 0.10 0.33 -0.15 -0.55 8.34 8.07 2pn1A1 PHE 112 HA -0.04 0.05 0.49 -0.75 4.62 4.36 2pn1A1 PHE 112 HB2 -0.08 0.12 0.14 -0.04 3.15 3.29 2pn1A1 PHE 112 HB3 -0.07 0.02 0.12 -0.04 3.06 3.09 2pn1A1 PHE 112 HD2 -0.03 0.06 -0.03 -0.04 7.28 7.24 2pn1A1 PHE 112 HE2 -0.02 -0.04 -0.09 -0.04 7.38 7.19 2pn1A1 PHE 112 HZ -0.02 -0.02 -0.09 -0.04 7.32 7.15 2pn1A1 ASP 113 H 0.04 0.39 -0.18 -0.55 8.40 8.10 2pn1A1 ASP 113 HA -0.11 0.08 0.70 -0.75 4.63 4.54 2pn1A1 ASP 113 HB2 0.04 -0.02 0.05 -0.04 2.71 2.74 2pn1A1 ASP 113 HB3 0.03 0.11 0.20 -0.04 2.70 3.00 2pn1A1 LYS 114 H -0.06 0.77 0.36 -0.55 8.42 8.93 2pn1A1 LYS 114 HA 0.03 0.16 0.32 -0.75 4.32 4.07 2pn1A1 LYS 114 HB2 0.01 -0.07 0.16 -0.04 1.87 1.92 2pn1A1 LYS 114 HB3 0.05 -0.05 0.03 -0.04 1.79 1.77 2pn1A1 LYS 114 HG2 -0.02 0.01 0.03 -0.04 1.46 1.44 2pn1A1 LYS 114 HG3 -0.09 0.15 0.06 -0.04 1.46 1.54 2pn1A1 LYS 114 HD2 -0.04 0.04 -0.05 -0.04 1.69 1.60 2pn1A1 LYS 114 HD3 -0.02 -0.11 -0.06 -0.04 1.68 1.44 2pn1A1 LYS 114 HE2 -0.12 0.02 -0.31 -0.04 2.99 2.54 2pn1A1 LYS 114 HE3 -0.07 -0.09 -0.05 -0.04 2.99 2.74 2pn1A1 TYR 115 H 0.14 0.00 -0.20 -0.55 8.29 7.67 2pn1A1 TYR 115 HA 0.04 0.15 0.46 -0.75 4.56 4.45 2pn1A1 TYR 115 HB2 0.01 0.02 0.02 -0.04 3.06 3.06 2pn1A1 TYR 115 HB3 0.02 -0.05 -0.01 -0.04 2.98 2.90 2pn1A1 TYR 115 HD2 0.02 0.02 -0.19 -0.04 7.15 6.95 2pn1A1 TYR 115 HE2 0.04 0.06 -0.06 -0.04 6.85 6.86 2pn1A1 THR 116 H 0.09 0.06 -0.17 -0.55 8.28 7.71 2pn1A1 THR 116 HA -0.03 0.00 0.36 -0.75 4.39 3.97 2pn1A1 THR 116 HB 0.06 0.00 0.08 -0.04 4.32 4.42 2pn1A1 THR 116 HG23 0.01 -0.03 0.20 -0.04 1.22 1.36 2pn1A1 TYR 118 HA -0.78 -0.05 0.34 -0.75 4.56 3.31 2pn1A1 TYR 118 HB2 -0.49 0.08 0.15 -0.04 3.06 2.76 2pn1A1 TYR 118 HB3 -0.51 0.09 0.17 -0.04 2.98 2.69 2pn1A1 TYR 118 HD2 -0.70 0.00 -0.02 -0.04 7.15 6.39 2pn1A1 TYR 118 HE2 -0.09 0.03 -0.04 -0.04 6.85 6.71 2pn1A1 GLU 119 H -0.31 0.56 -0.65 -0.55 8.60 7.66 2pn1A1 GLU 119 HA -0.47 -0.02 0.43 -0.75 4.29 3.47 2pn1A1 GLU 119 HB2 -0.13 0.10 0.15 -0.04 2.09 2.17 2pn1A1 GLU 119 HB3 -0.14 -0.07 0.03 -0.04 1.99 1.76 2pn1A1 GLU 119 HG2 -0.68 0.30 0.03 -0.04 2.34 1.95 2pn1A1 GLU 119 HG3 -0.13 -0.10 -0.03 -0.04 2.34 2.04 2pn1A1 TYR 120 H 0.00 0.70 0.29 -0.55 8.29 8.73 2pn1A1 TYR 120 HA -0.09 -0.00 0.45 -0.75 4.56 4.16 2pn1A1 TYR 120 HB2 -0.06 0.03 0.10 -0.04 3.06 3.08 2pn1A1 TYR 120 HB3 -0.07 0.04 -0.01 -0.04 2.98 2.90 2pn1A1 TYR 120 HD2 -0.03 -0.02 -0.12 -0.04 7.15 6.94 2pn1A1 TYR 120 HE2 -0.02 0.00 -0.07 -0.04 6.85 6.72 2pn1A1 CYS 121 H -0.01 0.22 -0.27 -0.55 8.50 7.89 2pn1A1 CYS 121 HA -0.07 -0.04 0.32 -0.75 4.58 4.03 2pn1A1 CYS 121 HB2 -0.12 0.18 0.11 -0.04 2.97 3.10 2pn1A1 CYS 121 HB3 0.06 0.27 -0.05 -0.04 2.97 3.20 2pn1A1 LEU 122 H -0.34 0.57 -0.07 -0.55 8.37 7.99 2pn1A1 LEU 122 HA -0.18 0.01 0.44 -0.75 4.35 3.87 2pn1A1 LEU 122 HB2 -0.36 0.11 0.18 -0.04 1.64 1.53 2pn1A1 LEU 122 HB3 -0.23 -0.08 0.03 -0.04 1.64 1.32 2pn1A1 LEU 122 HG -0.95 0.20 0.05 -0.04 1.64 0.91 2pn1A1 LEU 122 HD13 -0.69 -0.04 -0.02 -0.04 0.93 0.15 2pn1A1 LEU 122 HD23 -0.18 -0.02 0.01 -0.04 0.89 0.66 2pn1A1 ARG 123 H -0.21 0.50 -0.17 -0.55 8.46 8.03 2pn1A1 ARG 123 HA -0.12 -0.01 0.49 -0.75 4.34 3.94 2pn1A1 ARG 123 HB2 -0.23 0.16 0.17 -0.04 1.90 1.95 2pn1A1 ARG 123 HB3 -0.14 -0.07 0.02 -0.04 1.80 1.57 2pn1A1 ARG 123 HG2 -0.10 -0.08 0.03 -0.04 1.67 1.49 2pn1A1 ARG 123 HG3 -0.13 0.23 0.07 -0.04 1.67 1.80 2pn1A1 ARG 123 HD2 -0.06 -0.04 0.00 -0.04 3.22 3.09 2pn1A1 ARG 123 HD3 -0.05 -0.07 -0.02 -0.04 3.22 3.05 2pn1A1 GLN 124 H -0.28 0.46 -0.10 -0.55 8.47 8.00 2pn1A1 GLN 124 HA -0.16 0.08 0.57 -0.75 4.36 4.10 2pn1A1 GLN 124 HB2 -0.31 -0.02 0.04 -0.04 2.15 1.81 2pn1A1 GLN 124 HB3 -0.20 -0.04 0.05 -0.04 2.02 1.78 2pn1A1 GLN 124 HG2 -0.93 0.14 0.02 -0.04 2.40 1.59 2pn1A1 GLN 124 HG3 -1.34 -0.05 -0.07 -0.04 2.39 0.89 2pn1A1 GLN 124 HE21 -0.13 -0.02 -0.01 -0.04 6.97 6.77 2pn1A1 GLN 124 HE22 -0.23 -0.00 -0.00 -0.04 7.69 7.41 2pn1A1 GLY 125 H -0.10 0.34 -0.32 -0.55 8.43 7.80 2pn1A1 GLY 125 HA2 -0.05 0.01 0.24 -0.51 4.01 3.70 2pn1A1 GLY 125 HA3 -0.02 0.02 0.54 -0.51 4.01 4.04 2pn1A1 ILE 126 H -0.04 0.45 -0.02 -0.55 8.25 8.09 2pn1A1 ILE 126 HA 0.03 0.06 0.66 -0.75 4.18 4.17 2pn1A1 ILE 126 HB 0.07 -0.05 0.06 -0.04 1.89 1.92 2pn1A1 ILE 126 HG12 0.10 0.00 -0.13 -0.04 1.49 1.43 2pn1A1 ILE 126 HG13 -0.00 0.02 -0.23 -0.04 1.21 0.95 2pn1A1 ILE 126 HG23 0.12 0.03 -0.08 -0.04 0.93 0.96 2pn1A1 ILE 126 HD13 0.11 -0.01 -0.10 -0.04 0.88 0.84 2pn1A1 ALA 127 H -0.06 0.11 0.16 -0.55 8.40 8.07 2pn1A1 ALA 127 HA -0.06 0.07 0.37 -0.75 4.34 3.97 2pn1A1 ALA 127 HB3 -0.61 0.06 0.07 -0.04 1.41 0.89 2pn1A1 HIS 128 H 0.23 0.28 0.18 -0.55 8.41 8.56 2pn1A1 HIS 128 HA 0.29 0.09 0.62 -0.75 4.63 4.87 2pn1A1 HIS 128 HB2 0.15 0.07 -0.25 -0.04 3.26 3.19 2pn1A1 HIS 128 HB3 0.27 -0.03 -0.05 -0.04 3.20 3.34 2pn1A1 HIS 128 HD2 0.14 -0.10 -0.01 -0.04 6.97 6.95 2pn1A1 HIS 128 HE1 -0.02 -0.07 0.04 -0.04 7.75 7.66 2pn1A1 ALA 129 H -0.10 0.17 0.09 -0.55 8.40 8.01 2pn1A1 ALA 129 HA 0.09 -0.04 0.44 -0.75 4.34 4.07 2pn1A1 ALA 129 HB3 -0.07 0.02 0.07 -0.04 1.41 1.39 2pn1A1 ARG 130 H 0.08 0.06 0.23 -0.55 8.46 8.28 2pn1A1 ARG 130 HA -0.13 0.08 0.51 -0.75 4.34 4.05 2pn1A1 ARG 130 HB2 0.11 -0.09 0.19 -0.04 1.90 2.07 2pn1A1 ARG 130 HB3 -0.06 0.01 -0.02 -0.04 1.80 1.68 2pn1A1 ARG 130 HG2 0.13 0.02 0.09 -0.04 1.67 1.86 2pn1A1 ARG 130 HG3 0.14 -0.01 0.15 -0.04 1.67 1.91 2pn1A1 ARG 130 HD2 0.14 0.10 0.13 -0.04 3.22 3.54 2pn1A1 ARG 130 HD3 0.24 -0.07 -0.04 -0.04 3.22 3.31 2pn1A1 THR 131 H -1.24 0.21 0.25 -0.55 8.28 6.95 2pn1A1 THR 131 HA -0.30 0.23 1.02 -0.75 4.39 4.58 2pn1A1 THR 131 HB -1.18 -0.03 0.07 -0.04 4.32 3.14 2pn1A1 THR 131 HG23 -0.03 -0.00 -0.17 -0.04 1.22 0.97 2pn1A1 TYR 132 H 0.03 0.73 0.35 -0.55 8.29 8.85 2pn1A1 TYR 132 HA 0.13 0.08 0.90 -0.75 4.56 4.91 2pn1A1 TYR 132 HB2 0.03 0.01 0.12 -0.04 3.06 3.18 2pn1A1 TYR 132 HB3 0.10 -0.07 0.04 -0.04 2.98 3.00 2pn1A1 TYR 132 HD2 0.09 0.03 -0.22 -0.04 7.15 7.01 2pn1A1 TYR 132 HE2 0.12 0.02 -0.18 -0.04 6.85 6.77 2pn1A1 ALA 133 H -0.07 0.13 0.18 -0.55 8.40 8.09 2pn1A1 ALA 133 HA -0.12 0.26 0.88 -0.75 4.34 4.60 2pn1A1 ALA 133 HB3 -0.68 0.00 0.09 -0.04 1.41 0.78 2pn1A1 THR 134 H 0.05 0.04 -0.01 -0.55 8.28 7.80 2pn1A1 THR 134 HA -0.01 0.31 0.71 -0.75 4.39 4.65 2pn1A1 THR 134 HB -0.02 0.08 -0.04 -0.04 4.32 4.30 2pn1A1 THR 134 HG23 0.05 -0.12 -0.08 -0.04 1.22 1.03 2pn1A1 ALA 136 HA 0.01 0.02 0.33 -0.75 4.34 3.95 2pn1A1 ALA 136 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2pn1A1 SER 137 H 0.07 0.16 -0.49 -0.55 8.46 7.65 2pn1A1 SER 137 HA 0.07 0.07 0.41 -0.75 4.49 4.27 2pn1A1 SER 137 HB2 0.29 0.06 0.06 -0.04 3.95 4.32 2pn1A1 SER 137 HB3 0.14 0.02 0.07 -0.04 3.93 4.11 2pn1A1 PHE 138 H 0.10 0.34 0.15 -0.55 8.34 8.37 2pn1A1 PHE 138 HA -1.05 0.10 0.48 -0.75 4.62 3.40 2pn1A1 PHE 138 HB2 -0.20 0.05 0.04 -0.04 3.15 3.00 2pn1A1 PHE 138 HB3 -0.13 0.01 -0.02 -0.04 3.06 2.87 2pn1A1 PHE 138 HD2 -0.36 -0.02 -0.14 -0.04 7.28 6.72 2pn1A1 PHE 138 HE2 -0.08 0.03 -0.16 -0.04 7.38 7.12 2pn1A1 PHE 138 HZ -0.07 0.10 -0.15 -0.04 7.32 7.17 2pn1A1 GLU 139 H -0.08 0.14 -0.22 -0.55 8.60 7.89 2pn1A1 GLU 139 HA -0.41 0.08 0.44 -0.75 4.29 3.65 2pn1A1 GLU 140 H -0.10 0.61 -0.04 -0.55 8.60 8.52 2pn1A1 GLU 140 HA -0.07 0.03 0.43 -0.75 4.29 3.93 2pn1A1 GLU 140 HB2 -0.01 0.07 0.17 -0.04 2.09 2.28 2pn1A1 GLU 140 HB3 -0.00 -0.01 -0.03 -0.04 1.99 1.91 2pn1A1 GLU 140 HG2 -0.02 0.14 0.01 -0.04 2.34 2.43 2pn1A1 GLU 140 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.22 2pn1A1 ALA 141 H -0.17 0.53 -0.20 -0.55 8.40 8.02 2pn1A1 ALA 141 HA -0.01 0.01 0.37 -0.75 4.34 3.95 2pn1A1 ALA 141 HB3 -0.13 0.03 0.02 -0.04 1.41 1.29 2pn1A1 LEU 142 H -0.42 0.48 -0.24 -0.55 8.37 7.65 2pn1A1 LEU 142 HA -0.20 0.20 0.56 -0.75 4.35 4.15 2pn1A1 LEU 142 HB2 -0.43 0.06 0.16 -0.04 1.64 1.39 2pn1A1 LEU 142 HB3 -0.26 -0.05 -0.04 -0.04 1.64 1.25 2pn1A1 LEU 142 HG -1.13 0.06 -0.06 -0.04 1.64 0.47 2pn1A1 LEU 142 HD13 -0.60 -0.04 -0.10 -0.04 0.93 0.15 2pn1A1 LEU 142 HD23 -0.17 0.09 -0.18 -0.04 0.89 0.59 2pn1A1 ALA 143 H -0.17 0.59 -0.11 -0.55 8.40 8.17 2pn1A1 ALA 143 HA -0.08 -0.01 0.43 -0.75 4.34 3.93 2pn1A1 ALA 143 HB3 -0.07 0.01 0.13 -0.04 1.41 1.44 2pn1A1 ALA 144 H -0.06 0.48 -0.15 -0.55 8.40 8.13 2pn1A1 ALA 144 HA -0.02 0.10 0.64 -0.75 4.34 4.30 2pn1A1 ALA 144 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 2pn1A1 GLY 145 H -0.05 0.41 -0.53 -0.55 8.43 7.71 2pn1A1 GLY 145 HA2 -0.03 0.07 0.29 -0.51 4.01 3.83 2pn1A1 GLY 145 HA3 -0.01 0.01 0.45 -0.51 4.01 3.95 2pn1A1 GLU 146 H -0.00 0.39 -0.17 -0.55 8.60 8.27 2pn1A1 GLU 146 HA 0.05 0.06 0.41 -0.75 4.29 4.06 2pn1A1 GLU 146 HB2 0.08 -0.02 0.07 -0.04 2.09 2.17 2pn1A1 GLU 146 HB3 0.13 -0.05 0.05 -0.04 1.99 2.07 2pn1A1 GLU 146 HG2 0.06 -0.00 -0.02 -0.04 2.34 2.34 2pn1A1 GLU 146 HG3 0.03 0.07 -0.14 -0.04 2.34 2.26 2pn1A1 VAL 147 H -0.01 0.31 -0.24 -0.55 8.24 7.75 2pn1A1 VAL 147 HA 0.07 0.08 0.58 -0.75 4.13 4.11 2pn1A1 VAL 147 HB 0.15 0.11 -0.12 -0.04 2.12 2.21 2pn1A1 VAL 147 HG13 0.32 -0.00 -0.11 -0.04 0.97 1.13 2pn1A1 VAL 147 HG23 -0.10 -0.03 -0.29 -0.04 0.95 0.48 2pn1A1 GLN 148 H 0.02 0.09 0.07 -0.55 8.47 8.11 2pn1A1 GLN 148 HA -0.02 0.15 0.61 -0.75 4.36 4.35 2pn1A1 LEU 149 H -0.02 0.07 0.12 -0.55 8.37 7.99 2pn1A1 LEU 149 HA 0.01 0.04 0.26 -0.75 4.35 3.91 2pn1A1 PRO 150 HA -0.06 0.04 0.57 -0.51 4.44 4.48 2pn1A1 PRO 150 HB2 -0.15 0.03 -0.03 -0.04 2.28 2.09 2pn1A1 PRO 150 HB3 -0.08 0.00 0.07 -0.04 2.02 1.97 2pn1A1 PRO 150 HG2 -0.08 0.04 0.05 -0.04 2.03 2.00 2pn1A1 PRO 150 HG3 -0.06 0.02 0.04 -0.04 2.03 2.00 2pn1A1 PRO 150 HD2 -0.03 0.01 -0.15 -0.04 3.68 3.46 2pn1A1 PRO 150 HD3 -0.03 0.05 0.11 -0.04 3.65 3.74 2pn1A1 VAL 151 H -0.12 0.19 0.22 -0.55 8.24 7.98 2pn1A1 VAL 151 HA -0.19 0.07 0.78 -0.75 4.13 4.04 2pn1A1 VAL 151 HB -0.01 0.04 -0.10 -0.04 2.12 2.01 2pn1A1 VAL 151 HG13 -0.20 0.01 -0.28 -0.04 0.97 0.46 2pn1A1 VAL 151 HG23 0.11 0.06 -0.27 -0.04 0.95 0.81 2pn1A1 PHE 152 H -0.08 0.48 0.18 -0.55 8.34 8.38 2pn1A1 PHE 152 HA -0.05 0.11 0.83 -0.75 4.62 4.76 2pn1A1 PHE 152 HB2 -0.07 0.07 0.06 -0.04 3.15 3.17 2pn1A1 PHE 152 HB3 -0.05 0.03 -0.09 -0.04 3.06 2.90 2pn1A1 PHE 152 HD2 -0.08 0.07 0.00 -0.04 7.28 7.23 2pn1A1 PHE 152 HE2 -0.11 -0.02 0.01 -0.04 7.38 7.22 2pn1A1 PHE 152 HZ -0.04 0.02 -0.02 -0.04 7.32 7.23 2pn1A1 VAL 153 H 0.09 0.22 0.13 -0.55 8.24 8.13 2pn1A1 VAL 153 HA -0.04 0.24 0.96 -0.75 4.13 4.54 2pn1A1 VAL 153 HB -0.01 -0.05 0.16 -0.04 2.12 2.17 2pn1A1 VAL 153 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.79 2pn1A1 VAL 153 HG23 -0.10 -0.01 -0.10 -0.04 0.95 0.70 2pn1A1 LYS 154 H -0.02 0.50 0.16 -0.55 8.42 8.51 2pn1A1 LYS 154 HA -0.03 0.13 0.81 -0.75 4.32 4.48 2pn1A1 LYS 154 HB2 -0.03 0.00 -0.08 -0.04 1.87 1.72 2pn1A1 LYS 154 HB3 -0.05 0.10 0.06 -0.04 1.79 1.86 2pn1A1 LYS 154 HG2 -0.08 -0.00 -0.17 -0.04 1.46 1.17 2pn1A1 LYS 154 HG3 -0.01 -0.08 -0.32 -0.04 1.46 1.02 2pn1A1 LYS 154 HD2 -0.05 0.05 -0.10 -0.04 1.69 1.55 2pn1A1 LYS 154 HD3 -0.09 0.02 -0.05 -0.04 1.68 1.52 2pn1A1 LYS 154 HE2 -0.36 -0.04 -0.08 -0.04 2.99 2.47 2pn1A1 LYS 154 HE3 -0.17 -0.01 -0.10 -0.04 2.99 2.66 2pn1A1 PRO 155 HA -0.04 0.10 0.68 -0.51 4.44 4.67 2pn1A1 PRO 155 HB2 -0.06 0.03 0.19 -0.04 2.28 2.40 2pn1A1 PRO 155 HB3 -0.04 -0.00 0.17 -0.04 2.02 2.10 2pn1A1 PRO 155 HG2 -0.08 0.15 0.09 -0.04 2.03 2.15 2pn1A1 PRO 155 HG3 -0.04 -0.01 0.12 -0.04 2.03 2.05 2pn1A1 PRO 155 HD2 -0.05 0.08 0.22 -0.04 3.68 3.89 2pn1A1 PRO 155 HD3 -0.03 0.11 0.17 -0.04 3.65 3.85 2pn1A1 ARG 156 H -0.05 0.47 -0.79 -0.55 8.46 7.54 2pn1A1 ARG 156 HA -0.04 0.05 0.21 -0.75 4.34 3.81 2pn1A1 ARG 156 HB2 -0.03 0.05 -0.19 -0.04 1.90 1.70 2pn1A1 ARG 156 HB3 -0.04 0.04 0.57 -0.04 1.80 2.33 2pn1A1 ARG 156 HG2 -0.01 -0.05 -0.07 -0.04 1.67 1.49 2pn1A1 ARG 156 HG3 0.02 -0.09 0.06 -0.04 1.67 1.61 2pn1A1 ARG 156 HD2 -0.03 0.12 -0.03 -0.04 3.22 3.24 2pn1A1 ARG 156 HD3 -0.02 0.04 -0.01 -0.04 3.22 3.19 2pn1A1 ASN 157 H -0.14 0.07 -0.05 -0.55 8.53 7.87 2pn1A1 ASN 157 HA -0.48 0.28 0.86 -0.75 4.76 4.67 2pn1A1 ASN 157 HB2 -0.18 -0.03 -0.04 -0.04 2.88 2.58 2pn1A1 ASN 157 HB3 -0.74 -0.01 -0.05 -0.04 2.79 1.95 2pn1A1 ASN 157 HD21 0.02 -0.03 -0.10 -0.04 7.03 6.88 2pn1A1 ASN 157 HD22 -0.23 0.15 -0.20 -0.04 7.74 7.42 2pn1A1 GLY 158 H -1.13 0.78 0.29 -0.55 8.43 7.82 2pn1A1 GLY 158 HA2 -0.34 -0.06 0.21 -0.51 4.01 3.31 2pn1A1 GLY 158 HA3 -0.23 0.11 0.57 -0.51 4.01 3.94 2pn1A1 ASP 182 HA -0.02 -0.06 0.30 -0.75 4.63 4.09 2pn1A1 ASP 182 HB2 -0.03 0.07 0.08 -0.04 2.71 2.80 2pn1A1 ASP 182 HB3 -0.01 -0.01 0.11 -0.04 2.70 2.75 2pn1A1 LEU 183 H -0.03 0.16 0.19 -0.55 8.37 8.14 2pn1A1 LEU 183 HA -0.03 -0.06 0.87 -0.75 4.35 4.37 2pn1A1 LEU 183 HB2 -0.03 -0.08 0.03 -0.04 1.64 1.52 2pn1A1 LEU 183 HB3 -0.03 0.18 0.13 -0.04 1.64 1.87 2pn1A1 LEU 183 HG -0.03 0.02 -0.11 -0.04 1.64 1.49 2pn1A1 LEU 183 HD13 -0.02 0.04 -0.26 -0.04 0.93 0.65 2pn1A1 LEU 183 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.71 2pn1A1 ILE 184 H -0.03 0.71 0.20 -0.55 8.25 8.59 2pn1A1 ILE 184 HA -0.02 0.24 0.75 -0.75 4.18 4.40 2pn1A1 ILE 184 HB 0.02 0.05 -0.02 -0.04 1.89 1.90 2pn1A1 ILE 184 HG12 -0.01 0.00 -0.34 -0.04 1.49 1.10 2pn1A1 ILE 184 HG13 -0.01 -0.10 -0.16 -0.04 1.21 0.89 2pn1A1 ILE 184 HG23 0.04 -0.03 -0.16 -0.04 0.93 0.74 2pn1A1 ILE 184 HD13 0.02 0.01 -0.19 -0.04 0.88 0.67 2pn1A1 VAL 185 H -0.00 0.48 0.32 -0.55 8.24 8.49 2pn1A1 VAL 185 HA -0.10 0.24 0.99 -0.75 4.13 4.50 2pn1A1 VAL 185 HB -0.35 -0.02 0.01 -0.04 2.12 1.71 2pn1A1 VAL 185 HG13 -0.31 -0.02 0.01 -0.04 0.97 0.61 2pn1A1 VAL 185 HG23 -0.83 0.01 -0.11 -0.04 0.95 -0.02 2pn1A1 GLN 186 H -0.01 0.67 0.30 -0.55 8.47 8.89 2pn1A1 GLN 186 HA 0.11 0.16 0.68 -0.75 4.36 4.55 2pn1A1 GLN 186 HB2 -0.01 0.11 -0.03 -0.04 2.15 2.18 2pn1A1 GLN 186 HB3 -0.02 -0.03 -0.14 -0.04 2.02 1.79 2pn1A1 GLN 186 HG2 0.05 -0.06 -0.16 -0.04 2.40 2.18 2pn1A1 GLN 186 HG3 0.11 0.00 -0.21 -0.04 2.39 2.26 2pn1A1 GLN 186 HE21 -0.07 0.03 -0.04 -0.04 6.97 6.85 2pn1A1 GLN 186 HE22 -0.01 -0.05 -0.07 -0.04 7.69 7.52 2pn1A1 GLU 187 H 0.07 0.60 0.20 -0.55 8.60 8.92 2pn1A1 GLU 187 HA 0.04 0.03 0.41 -0.75 4.29 4.02 2pn1A1 GLU 187 HB2 0.09 0.05 0.22 -0.04 2.09 2.40 2pn1A1 GLU 187 HB3 0.00 -0.12 0.18 -0.04 1.99 2.01 2pn1A1 GLU 187 HG2 -0.07 0.05 -0.31 -0.04 2.34 1.97 2pn1A1 GLU 187 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 2pn1A1 LEU 188 H -0.11 0.24 0.22 -0.55 8.37 8.18 2pn1A1 LEU 188 HA -0.27 0.05 0.56 -0.75 4.35 3.94 2pn1A1 LEU 189 H -0.05 0.21 0.15 -0.55 8.37 8.13 2pn1A1 LEU 189 HA -0.25 0.06 0.52 -0.75 4.35 3.93 2pn1A1 VAL 190 H -0.12 0.23 0.10 -0.55 8.24 7.89 2pn1A1 VAL 190 HA 0.02 0.15 0.80 -0.75 4.13 4.34 2pn1A1 VAL 190 HB -0.03 -0.02 0.15 -0.04 2.12 2.18 2pn1A1 VAL 190 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 2pn1A1 VAL 190 HG23 -0.06 0.05 -0.17 -0.04 0.95 0.72 2pn1A1 GLY 191 H 0.16 0.35 0.12 -0.55 8.43 8.51 2pn1A1 GLY 191 HA2 0.09 -0.01 0.38 -0.51 4.01 3.95 2pn1A1 GLY 191 HA3 0.15 0.18 0.46 -0.51 4.01 4.28 2pn1A1 GLN 192 H 0.09 0.37 0.28 -0.55 8.47 8.67 2pn1A1 GLN 192 HA 0.04 0.13 0.68 -0.75 4.36 4.46 2pn1A1 GLN 192 HB2 0.02 -0.00 0.12 -0.04 2.15 2.25 2pn1A1 GLN 192 HB3 0.02 -0.09 0.20 -0.04 2.02 2.10 2pn1A1 GLN 192 HG2 -0.02 -0.05 -0.02 -0.04 2.40 2.27 2pn1A1 GLN 192 HG3 -0.05 0.02 -0.25 -0.04 2.39 2.06 2pn1A1 GLN 192 HE21 -0.02 0.29 0.06 -0.04 6.97 7.26 2pn1A1 GLN 192 HE22 -0.07 0.40 0.13 -0.04 7.69 8.11 2pn1A1 GLU 193 H -0.08 0.23 0.29 -0.55 8.60 8.49 2pn1A1 GLU 193 HA -0.82 0.20 0.76 -0.75 4.29 3.67 2pn1A1 GLU 193 HB2 -0.44 0.04 0.14 -0.04 2.09 1.79 2pn1A1 GLU 193 HB3 -0.23 -0.01 0.18 -0.04 1.99 1.88 2pn1A1 GLU 193 HG2 -0.41 -0.05 -0.08 -0.04 2.34 1.76 2pn1A1 GLU 193 HG3 -1.49 0.13 0.09 -0.04 2.34 1.03 2pn1A1 LEU 194 H -0.33 0.79 0.35 -0.55 8.37 8.64 2pn1A1 LEU 194 HA -0.11 0.23 1.06 -0.75 4.35 4.77 2pn1A1 LEU 194 HB2 -0.09 -0.08 -0.01 -0.04 1.64 1.42 2pn1A1 LEU 194 HB3 -0.10 0.00 -0.08 -0.04 1.64 1.43 2pn1A1 LEU 194 HG -0.10 0.06 -0.37 -0.04 1.64 1.19 2pn1A1 LEU 194 HD13 -0.06 -0.03 -0.18 -0.04 0.93 0.62 2pn1A1 LEU 194 HD23 -0.10 0.00 -0.19 -0.04 0.89 0.56 2pn1A1 GLY 195 H -0.06 0.63 0.29 -0.55 8.43 8.75 2pn1A1 GLY 195 HA2 0.02 0.24 1.01 -0.51 4.01 4.78 2pn1A1 GLY 195 HA3 0.03 -0.06 0.36 -0.51 4.01 3.83 2pn1A1 VAL 196 H 0.11 0.82 0.33 -0.55 8.24 8.95 2pn1A1 VAL 196 HA 0.05 0.32 1.09 -0.75 4.13 4.84 2pn1A1 VAL 196 HB 0.12 -0.04 0.12 -0.04 2.12 2.28 2pn1A1 VAL 196 HG13 -0.02 0.01 -0.27 -0.04 0.97 0.65 2pn1A1 VAL 196 HG23 -0.05 -0.01 -0.20 -0.04 0.95 0.65 2pn1A1 ASP 197 H 0.23 0.62 0.38 -0.55 8.40 9.09 2pn1A1 ASP 197 HA 0.34 0.23 0.91 -0.75 4.63 5.36 2pn1A1 ASP 197 HB2 0.27 -0.06 0.15 -0.04 2.71 3.03 2pn1A1 ASP 197 HB3 0.29 0.03 0.09 -0.04 2.70 3.07 2pn1A1 ALA 198 H 0.41 0.74 0.32 -0.55 8.40 9.33 2pn1A1 ALA 198 HA 0.29 0.27 0.81 -0.75 4.34 4.96 2pn1A1 ALA 198 HB3 0.14 -0.01 -0.14 -0.04 1.41 1.36 2pn1A1 TYR 199 H -0.07 0.55 0.23 -0.55 8.29 8.45 2pn1A1 TYR 199 HA -0.51 0.34 0.76 -0.75 4.56 4.39 2pn1A1 TYR 199 HB2 -2.28 -0.04 -0.18 -0.04 3.06 0.52 2pn1A1 TYR 199 HB3 -0.54 -0.10 -0.00 -0.04 2.98 2.30 2pn1A1 TYR 199 HD2 -0.43 -0.07 -0.30 -0.04 7.15 6.31 2pn1A1 TYR 199 HE2 -0.04 -0.02 -0.15 -0.04 6.85 6.59 2pn1A1 VAL 200 H -0.61 0.70 -0.01 -0.55 8.24 7.76 2pn1A1 VAL 200 HA -0.14 0.12 0.67 -0.75 4.13 4.03 2pn1A1 VAL 200 HB -0.21 -0.07 -0.10 -0.04 2.12 1.70 2pn1A1 VAL 200 HG13 -0.09 0.07 -0.39 -0.04 0.97 0.52 2pn1A1 VAL 200 HG23 -0.06 -0.01 -0.30 -0.04 0.95 0.54 2pn1A1 ASP 201 H -0.06 0.67 0.11 -0.55 8.40 8.58 2pn1A1 ASP 201 HA 0.10 0.05 0.32 -0.75 4.63 4.35 2pn1A1 ASP 201 HB2 0.07 0.17 0.13 -0.04 2.71 3.04 2pn1A1 ASP 201 HB3 0.01 -0.18 0.15 -0.04 2.70 2.64 2pn1A1 LEU 202 H 0.03 0.20 0.18 -0.55 8.37 8.23 2pn1A1 LEU 202 HA -0.06 0.14 0.37 -0.75 4.35 4.04 2pn1A1 LEU 202 HB2 0.03 0.07 0.01 -0.04 1.64 1.71 2pn1A1 LEU 202 HB3 0.00 0.08 0.05 -0.04 1.64 1.73 2pn1A1 LEU 202 HG 0.03 -0.06 0.08 -0.04 1.64 1.65 2pn1A1 LEU 202 HD13 0.06 0.03 -0.05 -0.04 0.93 0.94 2pn1A1 LEU 202 HD23 -0.11 -0.00 -0.06 -0.04 0.89 0.68 2pn1A1 ILE 203 H 0.02 -0.11 -0.24 -0.55 8.25 7.37 2pn1A1 ILE 203 HA 0.02 0.00 0.72 -0.75 4.18 4.16 2pn1A1 ILE 203 HB 0.02 0.00 0.04 -0.04 1.89 1.92 2pn1A1 ILE 203 HG12 0.03 0.00 -0.11 -0.04 1.49 1.37 2pn1A1 ILE 203 HG13 0.04 0.00 -0.27 -0.04 1.21 0.94 2pn1A1 ILE 203 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 2pn1A1 ILE 203 HD13 0.06 0.07 -0.13 -0.04 0.88 0.84 2pn1A1 SER 204 H 0.01 -0.00 0.01 -0.55 8.46 7.93 2pn1A1 SER 204 HA 0.00 0.19 0.46 -0.75 4.49 4.40 2pn1A1 SER 204 HB2 0.01 0.06 0.07 -0.04 3.95 4.04 2pn1A1 SER 204 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 2pn1A1 GLY 205 H -0.02 0.23 -0.38 -0.55 8.43 7.72 2pn1A1 GLY 205 HA2 -0.04 0.14 0.16 -0.51 4.01 3.77 2pn1A1 GLY 205 HA3 -0.02 0.08 0.35 -0.51 4.01 3.91 2pn1A1 LYS 206 H -0.01 -0.04 -0.35 -0.55 8.42 7.46 2pn1A1 LYS 206 HA -0.01 0.18 0.71 -0.75 4.32 4.45 2pn1A1 LYS 206 HB2 0.01 -0.04 -0.07 -0.04 1.87 1.73 2pn1A1 LYS 206 HB3 0.00 0.05 -0.01 -0.04 1.79 1.79 2pn1A1 LYS 206 HG2 0.00 0.07 -0.18 -0.04 1.46 1.31 2pn1A1 LYS 206 HG3 0.00 0.02 -0.16 -0.04 1.46 1.28 2pn1A1 LYS 206 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2pn1A1 LYS 206 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 2pn1A1 LYS 206 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2pn1A1 LYS 206 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 2pn1A1 VAL 207 H -0.00 0.17 0.11 -0.55 8.24 7.97 2pn1A1 VAL 207 HA -0.02 0.16 0.70 -0.75 4.13 4.22 2pn1A1 VAL 207 HB 0.00 0.06 0.01 -0.04 2.12 2.15 2pn1A1 VAL 207 HG13 0.01 -0.01 0.03 -0.04 0.97 0.96 2pn1A1 VAL 207 HG23 0.02 -0.01 -0.20 -0.04 0.95 0.72 2pn1A1 THR 208 H 0.05 0.50 0.32 -0.55 8.28 8.60 2pn1A1 THR 208 HA 0.03 0.13 0.80 -0.75 4.39 4.59 2pn1A1 THR 208 HB 0.06 0.06 -0.18 -0.04 4.32 4.21 2pn1A1 THR 208 HG23 0.07 0.04 -0.17 -0.04 1.22 1.12 2pn1A1 SER 209 H 0.08 0.28 0.13 -0.55 8.46 8.40 2pn1A1 SER 209 HA 0.13 0.05 0.38 -0.75 4.49 4.31 2pn1A1 SER 209 HB2 0.34 -0.00 -0.15 -0.04 3.95 4.09 2pn1A1 SER 209 HB3 0.16 0.23 -0.02 -0.04 3.93 4.27 2pn1A1 ILE 210 H 0.26 0.24 0.13 -0.55 8.25 8.33 2pn1A1 ILE 210 HA 0.29 0.35 0.90 -0.75 4.18 4.96 2pn1A1 ILE 210 HB 0.49 -0.09 0.07 -0.04 1.89 2.32 2pn1A1 ILE 210 HG12 0.10 0.09 -0.14 -0.04 1.49 1.50 2pn1A1 ILE 210 HG13 0.13 -0.13 -0.48 -0.04 1.21 0.69 2pn1A1 ILE 210 HG23 0.17 0.01 -0.18 -0.04 0.93 0.88 2pn1A1 ILE 210 HD13 0.15 0.00 -0.09 -0.04 0.88 0.89 2pn1A1 PHE 211 H 0.32 0.81 0.28 -0.55 8.34 9.20 2pn1A1 PHE 211 HA -0.17 0.13 0.86 -0.75 4.62 4.69 2pn1A1 PHE 211 HB2 -0.20 0.04 -0.07 -0.04 3.15 2.87 2pn1A1 PHE 211 HB3 -0.11 -0.08 0.14 -0.04 3.06 2.97 2pn1A1 PHE 211 HD2 -0.88 -0.03 -0.10 -0.04 7.28 6.23 2pn1A1 PHE 211 HE2 -0.62 0.02 -0.15 -0.04 7.38 6.59 2pn1A1 PHE 211 HZ -0.76 0.05 -0.16 -0.04 7.32 6.41 2pn1A1 ILE 212 H -0.46 0.27 0.17 -0.55 8.25 7.68 2pn1A1 ILE 212 HA -0.20 0.18 0.87 -0.75 4.18 4.29 2pn1A1 ILE 212 HB -0.28 0.17 0.11 -0.04 1.89 1.86 2pn1A1 ILE 212 HG12 -0.29 0.03 -0.19 -0.04 1.49 1.00 2pn1A1 ILE 212 HG13 -0.25 -0.03 -0.17 -0.04 1.21 0.72 2pn1A1 ILE 212 HG23 -0.21 -0.01 -0.21 -0.04 0.93 0.46 2pn1A1 ILE 212 HD13 -0.88 -0.02 -0.06 -0.04 0.88 -0.13 2pn1A1 LYS 213 H -0.17 0.48 0.26 -0.55 8.42 8.43 2pn1A1 LYS 213 HA -0.28 0.25 0.89 -0.75 4.32 4.43 2pn1A1 LYS 213 HB2 -0.05 -0.00 -0.15 -0.04 1.87 1.63 2pn1A1 LYS 213 HB3 -0.21 -0.01 -0.21 -0.04 1.79 1.33 2pn1A1 LYS 213 HG2 0.00 0.05 0.12 -0.04 1.46 1.60 2pn1A1 LYS 213 HG3 0.05 0.00 -0.36 -0.04 1.46 1.11 2pn1A1 LYS 213 HD2 0.14 -0.09 -0.08 -0.04 1.69 1.62 2pn1A1 LYS 213 HD3 0.32 0.03 -0.12 -0.04 1.68 1.87 2pn1A1 LYS 213 HE2 0.21 0.16 -0.13 -0.04 2.99 3.20 2pn1A1 LYS 213 HE3 0.27 -0.02 -0.15 -0.04 2.99 3.05 2pn1A1 GLU 214 H -0.11 0.69 0.31 -0.55 8.60 8.95 2pn1A1 GLU 214 HA -0.08 0.17 0.84 -0.75 4.29 4.47 2pn1A1 GLU 214 HB2 -0.07 -0.09 0.17 -0.04 2.09 2.07 2pn1A1 GLU 214 HB3 -0.04 0.10 -0.03 -0.04 1.99 1.97 2pn1A1 GLU 214 HG2 -0.07 0.00 -0.03 -0.04 2.34 2.20 2pn1A1 GLU 214 HG3 -0.10 -0.01 -0.02 -0.04 2.34 2.17 2pn1A1 LYS 215 H -0.07 0.61 0.24 -0.55 8.42 8.65 2pn1A1 LYS 215 HA 0.02 0.07 0.76 -0.75 4.32 4.41 2pn1A1 LYS 215 HB2 -0.07 0.01 0.11 -0.04 1.87 1.88 2pn1A1 LYS 215 HB3 -0.01 0.01 0.01 -0.04 1.79 1.76 2pn1A1 LYS 215 HG2 0.00 -0.02 -0.06 -0.04 1.46 1.33 2pn1A1 LYS 215 HG3 -0.07 -0.03 -0.17 -0.04 1.46 1.15 2pn1A1 LYS 215 HD2 -0.10 0.02 -0.12 -0.04 1.69 1.46 2pn1A1 LYS 215 HD3 -0.02 0.00 -0.10 -0.04 1.68 1.53 2pn1A1 LYS 215 HE2 0.01 -0.08 -0.05 -0.04 2.99 2.83 2pn1A1 LYS 215 HE3 -0.07 0.05 -0.34 -0.04 2.99 2.59 2pn1A1 LEU 216 H 0.04 0.56 0.41 -0.55 8.37 8.83 2pn1A1 LEU 216 HA 0.04 0.13 0.70 -0.75 4.35 4.46 2pn1A1 LEU 216 HB2 0.08 -0.02 -0.13 -0.04 1.64 1.54 2pn1A1 LEU 216 HB3 0.08 -0.01 -0.06 -0.04 1.64 1.62 2pn1A1 LEU 216 HG 0.04 0.04 -0.11 -0.04 1.64 1.58 2pn1A1 LEU 216 HD13 0.22 -0.01 -0.19 -0.04 0.93 0.91 2pn1A1 LEU 216 HD23 0.05 0.00 -0.12 -0.04 0.89 0.78 2pn1A1 THR 217 H 0.04 0.34 0.21 -0.55 8.28 8.32 2pn1A1 THR 217 HA 0.04 0.26 0.63 -0.75 4.39 4.56 2pn1A1 THR 217 HB 0.04 -0.10 0.10 -0.04 4.32 4.32 2pn1A1 THR 217 HG23 0.03 0.03 0.03 -0.04 1.22 1.27 2pn1A1 ARG 219 HA 0.02 -0.10 0.29 -0.75 4.34 3.80 2pn1A1 ARG 219 HB2 0.02 -0.03 -0.06 -0.04 1.90 1.79 2pn1A1 ARG 219 HB3 0.02 0.03 0.01 -0.04 1.80 1.82 2pn1A1 ARG 219 HG2 0.01 0.00 -0.16 -0.04 1.67 1.48 2pn1A1 ARG 219 HG3 0.02 -0.02 0.01 -0.04 1.67 1.63 2pn1A1 ARG 219 HD2 0.02 0.02 -0.05 -0.04 3.22 3.17 2pn1A1 ARG 219 HD3 0.01 0.01 -0.08 -0.04 3.22 3.13 2pn1A1 ALA 220 H 0.01 0.10 0.12 -0.55 8.40 8.09 2pn1A1 ALA 220 HA 0.01 0.01 0.35 -0.75 4.34 3.95 2pn1A1 ALA 220 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 2pn1A1 GLY 221 H 0.01 0.07 -0.28 -0.55 8.43 7.69 2pn1A1 GLY 221 HA2 0.01 -0.02 0.23 -0.51 4.01 3.71 2pn1A1 GLY 221 HA3 0.01 0.05 0.43 -0.51 4.01 3.99 2pn1A1 GLU 222 H 0.02 0.67 -0.28 -0.55 8.60 8.46 2pn1A1 GLU 222 HA 0.03 0.04 0.82 -0.75 4.29 4.42 2pn1A1 GLU 222 HB2 0.02 0.13 -0.08 -0.04 2.09 2.13 2pn1A1 GLU 222 HB3 0.03 -0.07 0.01 -0.04 1.99 1.92 2pn1A1 GLU 222 HG2 0.02 0.16 -0.20 -0.04 2.34 2.28 2pn1A1 GLU 222 HG3 0.02 -0.05 -0.04 -0.04 2.34 2.23 2pn1A1 THR 223 H 0.04 0.00 0.03 -0.55 8.28 7.80 2pn1A1 THR 223 HA 0.03 0.10 0.48 -0.75 4.39 4.25 2pn1A1 THR 223 HB 0.06 -0.04 0.03 -0.04 4.32 4.33 2pn1A1 THR 223 HG23 0.06 -0.01 -0.12 -0.04 1.22 1.10 2pn1A1 ASP 224 H 0.03 0.56 0.57 -0.55 8.40 9.01 2pn1A1 ASP 224 HA 0.02 0.13 0.85 -0.75 4.63 4.87 2pn1A1 ASP 224 HB2 0.02 0.19 -0.17 -0.04 2.71 2.71 2pn1A1 ASP 224 HB3 0.03 -0.07 -0.09 -0.04 2.70 2.53 2pn1A1 LYS 225 H 0.04 0.32 0.31 -0.55 8.42 8.54 2pn1A1 LYS 225 HA 0.05 0.24 0.85 -0.75 4.32 4.70 2pn1A1 LYS 225 HB2 0.06 -0.14 0.10 -0.04 1.87 1.85 2pn1A1 LYS 225 HB3 0.09 0.06 0.09 -0.04 1.79 1.99 2pn1A1 LYS 225 HG2 0.04 0.13 0.01 -0.04 1.46 1.61 2pn1A1 LYS 225 HG3 0.04 -0.08 -0.29 -0.04 1.46 1.09 2pn1A1 LYS 225 HD2 0.04 -0.05 -0.05 -0.04 1.69 1.59 2pn1A1 LYS 225 HD3 0.04 0.03 -0.01 -0.04 1.68 1.69 2pn1A1 LYS 225 HE2 0.03 0.08 -0.02 -0.04 2.99 3.04 2pn1A1 LYS 225 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 2pn1A1 SER 226 H 0.07 0.36 0.27 -0.55 8.46 8.62 2pn1A1 SER 226 HA 0.07 0.14 0.84 -0.75 4.49 4.78 2pn1A1 SER 226 HB2 0.17 0.01 -0.00 -0.04 3.95 4.08 2pn1A1 SER 226 HB3 0.11 -0.03 -0.14 -0.04 3.93 3.83 2pn1A1 ARG 227 H -0.01 0.43 0.31 -0.55 8.46 8.64 2pn1A1 ARG 227 HA -0.19 0.27 0.86 -0.75 4.34 4.53 2pn1A1 ARG 227 HB2 -0.63 0.01 -0.08 -0.04 1.90 1.16 2pn1A1 ARG 227 HB3 -0.22 -0.08 0.12 -0.04 1.80 1.58 2pn1A1 ARG 227 HG2 -0.28 0.14 -0.17 -0.04 1.67 1.33 2pn1A1 ARG 227 HG3 -0.85 0.00 -0.14 -0.04 1.67 0.65 2pn1A1 ARG 227 HD2 -0.23 0.01 -0.03 -0.04 3.22 2.93 2pn1A1 ARG 227 HD3 -0.41 0.00 -0.05 -0.04 3.22 2.72 2pn1A1 SER 228 H 0.01 0.69 0.29 -0.55 8.46 8.90 2pn1A1 SER 228 HA -0.45 0.16 0.74 -0.75 4.49 4.19 2pn1A1 SER 228 HB2 -0.14 0.07 0.13 -0.04 3.95 3.98 2pn1A1 SER 228 HB3 -0.16 0.05 0.15 -0.04 3.93 3.92 2pn1A1 VAL 229 H -0.25 0.74 0.39 -0.55 8.24 8.58 2pn1A1 VAL 229 HA -0.08 0.05 0.79 -0.75 4.13 4.13 2pn1A1 VAL 229 HB -0.11 -0.01 -0.04 -0.04 2.12 1.91 2pn1A1 VAL 229 HG13 -0.11 0.03 -0.23 -0.04 0.97 0.62 2pn1A1 VAL 229 HG23 -0.18 -0.01 -0.27 -0.04 0.95 0.45 2pn1A1 LEU 230 H -0.08 0.23 0.12 -0.55 8.37 8.10 2pn1A1 LEU 230 HA -0.07 0.13 0.79 -0.75 4.35 4.45 2pn1A1 LEU 230 HB2 -0.06 -0.03 0.19 -0.04 1.64 1.70 2pn1A1 LEU 230 HB3 0.02 0.02 0.05 -0.04 1.64 1.69 2pn1A1 LEU 230 HG -0.25 -0.09 -0.26 -0.04 1.64 1.00 2pn1A1 LEU 230 HD13 -0.15 0.06 0.07 -0.04 0.93 0.87 2pn1A1 LEU 230 HD23 -0.52 0.05 0.03 -0.04 0.89 0.40 2pn1A1 ARG 231 H -0.48 0.25 -0.01 -0.55 8.46 7.68 2pn1A1 ARG 231 HA -0.07 0.19 0.81 -0.75 4.34 4.52 2pn1A1 ARG 231 HB2 -0.29 -0.03 0.04 -0.04 1.90 1.58 2pn1A1 ARG 231 HB3 -0.13 -0.08 -0.02 -0.04 1.80 1.53 2pn1A1 ARG 231 HG2 -0.09 0.13 -0.10 -0.04 1.67 1.57 2pn1A1 ARG 231 HG3 -0.16 -0.06 -0.52 -0.04 1.67 0.90 2pn1A1 ARG 231 HD2 -0.10 0.06 -0.14 -0.04 3.22 3.01 2pn1A1 ARG 231 HD3 -0.14 -0.02 -0.14 -0.04 3.22 2.88 2pn1A1 ASP 232 H 0.03 0.26 0.09 -0.55 8.40 8.23 2pn1A1 ASP 232 HA 0.28 0.10 0.35 -0.75 4.63 4.60 2pn1A1 ASP 232 HB2 0.03 -0.00 0.13 -0.04 2.71 2.83 2pn1A1 ASP 232 HB3 0.06 0.07 0.02 -0.04 2.70 2.81 2pn1A1 ASP 233 H -0.02 0.09 -0.14 -0.55 8.40 7.78 2pn1A1 ASP 233 HA -0.00 0.12 0.33 -0.75 4.63 4.33 2pn1A1 ASP 233 HB2 -0.02 0.08 0.04 -0.04 2.71 2.77 2pn1A1 ASP 233 HB3 -0.01 0.05 0.08 -0.04 2.70 2.77 2pn1A1 VAL 234 H -0.14 0.08 -0.29 -0.55 8.24 7.34 2pn1A1 VAL 234 HA -0.08 0.08 0.32 -0.75 4.13 3.70 2pn1A1 VAL 234 HB -0.38 0.05 0.03 -0.04 2.12 1.78 2pn1A1 VAL 234 HG13 -0.19 0.01 -0.20 -0.04 0.97 0.55 2pn1A1 VAL 234 HG23 -0.12 -0.01 -0.10 -0.04 0.95 0.68 2pn1A1 PHE 235 H -0.23 0.45 -0.11 -0.55 8.34 7.89 2pn1A1 PHE 235 HA -0.03 0.00 0.32 -0.75 4.62 4.15 2pn1A1 PHE 235 HB2 -0.02 0.07 0.12 -0.04 3.15 3.28 2pn1A1 PHE 235 HB3 -0.01 0.01 -0.05 -0.04 3.06 2.98 2pn1A1 PHE 235 HD2 -0.01 -0.03 -0.15 -0.04 7.28 7.06 2pn1A1 PHE 235 HE2 0.04 0.07 -0.06 -0.04 7.38 7.39 2pn1A1 PHE 235 HZ -0.02 0.08 0.09 -0.04 7.32 7.42 2pn1A1 GLU 236 H 0.11 0.67 -0.09 -0.55 8.60 8.74 2pn1A1 GLU 236 HA 0.07 0.02 0.38 -0.75 4.29 4.00 2pn1A1 GLU 236 HB2 0.03 0.05 0.12 -0.04 2.09 2.25 2pn1A1 GLU 236 HB3 0.02 0.01 0.01 -0.04 1.99 1.98 2pn1A1 GLU 236 HG2 0.03 -0.00 0.00 -0.04 2.34 2.33 2pn1A1 GLU 236 HG3 0.08 -0.01 0.04 -0.04 2.34 2.40 2pn1A1 LEU 237 H 0.02 0.56 -0.10 -0.55 8.37 8.30 2pn1A1 LEU 237 HA 0.09 0.05 0.38 -0.75 4.35 4.11 2pn1A1 LEU 237 HB2 0.02 -0.00 0.09 -0.04 1.64 1.70 2pn1A1 LEU 237 HB3 -0.01 0.01 0.14 -0.04 1.64 1.74 2pn1A1 LEU 237 HG 0.05 0.00 -0.27 -0.04 1.64 1.38 2pn1A1 LEU 237 HD13 0.10 0.00 -0.00 -0.04 0.93 0.99 2pn1A1 LEU 237 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.73 2pn1A1 VAL 238 H -0.06 0.63 -0.10 -0.55 8.24 8.16 2pn1A1 VAL 238 HA -0.31 0.02 0.34 -0.75 4.13 3.43 2pn1A1 VAL 238 HB -0.12 0.07 0.05 -0.04 2.12 2.09 2pn1A1 VAL 238 HG13 -0.65 -0.01 -0.19 -0.04 0.97 0.07 2pn1A1 VAL 238 HG23 -0.39 0.03 -0.06 -0.04 0.95 0.49 2pn1A1 GLU 239 H 0.02 0.61 -0.12 -0.55 8.60 8.57 2pn1A1 GLU 239 HA 0.02 -0.04 0.41 -0.75 4.29 3.92 2pn1A1 GLU 239 HB2 0.06 0.09 0.16 -0.04 2.09 2.36 2pn1A1 GLU 239 HB3 0.05 -0.03 -0.03 -0.04 1.99 1.94 2pn1A1 GLU 239 HG2 0.03 -0.05 -0.01 -0.04 2.34 2.27 2pn1A1 GLU 239 HG3 0.05 -0.00 0.02 -0.04 2.34 2.37 2pn1A1 HIS 240 H 0.14 0.64 -0.09 -0.55 8.41 8.56 2pn1A1 HIS 240 HA 0.02 -0.01 0.41 -0.75 4.63 4.30 2pn1A1 HIS 240 HB2 0.01 -0.07 0.10 -0.04 3.26 3.26 2pn1A1 HIS 240 HB3 0.02 0.09 0.16 -0.04 3.20 3.43 2pn1A1 HIS 240 HD2 0.01 -0.04 -0.08 -0.04 6.97 6.82 2pn1A1 HIS 240 HE1 -0.01 -0.02 -0.00 -0.04 7.75 7.67 2pn1A1 VAL 241 H 0.06 0.51 -0.16 -0.55 8.24 8.10 2pn1A1 VAL 241 HA -0.04 0.06 0.36 -0.75 4.13 3.76 2pn1A1 VAL 241 HB 0.19 0.02 0.11 -0.04 2.12 2.39 2pn1A1 VAL 241 HG13 0.34 -0.03 -0.16 -0.04 0.97 1.08 2pn1A1 VAL 241 HG23 0.17 0.04 -0.03 -0.04 0.95 1.09 2pn1A1 LEU 242 H 0.06 0.58 -0.11 -0.55 8.37 8.36 2pn1A1 LEU 242 HA 0.10 -0.04 0.35 -0.75 4.35 4.01 2pn1A1 LEU 242 HB2 0.04 0.07 0.08 -0.04 1.64 1.78 2pn1A1 LEU 242 HB3 0.04 -0.07 -0.04 -0.04 1.64 1.54 2pn1A1 LEU 242 HG 0.19 0.09 -0.03 -0.04 1.64 1.85 2pn1A1 LEU 242 HD13 0.03 -0.04 -0.20 -0.04 0.93 0.68 2pn1A1 LEU 242 HD23 0.23 -0.01 -0.15 -0.04 0.89 0.92 2pn1A1 ASP 243 H 0.02 0.57 -0.21 -0.55 8.40 8.23 2pn1A1 ASP 243 HA 0.02 -0.10 0.45 -0.75 4.63 4.24 2pn1A1 ASP 243 HB2 0.04 0.03 0.11 -0.04 2.71 2.85 2pn1A1 ASP 243 HB3 0.03 0.19 0.19 -0.04 2.70 3.07 2pn1A1 GLY 244 H 0.01 0.10 0.27 -0.55 8.43 8.26 2pn1A1 GLY 244 HA2 0.01 -0.04 0.34 -0.51 4.01 3.81 2pn1A1 GLY 244 HA3 0.02 0.09 0.45 -0.51 4.01 4.06 2pn1A1 SER 245 H 0.02 0.59 -0.30 -0.55 8.46 8.22 2pn1A1 SER 245 HA 0.02 0.10 0.43 -0.75 4.49 4.29 2pn1A1 SER 245 HB2 -0.04 -0.10 0.01 -0.04 3.95 3.78 2pn1A1 SER 245 HB3 0.04 0.38 0.08 -0.04 3.93 4.38 2pn1A1 GLY 246 H -0.01 0.16 -0.06 -0.55 8.43 7.98 2pn1A1 GLY 246 HA2 -0.02 0.03 0.26 -0.51 4.01 3.77 2pn1A1 GLY 246 HA3 -0.02 0.10 0.68 -0.51 4.01 4.27 2pn1A1 LEU 247 H -0.03 0.05 -0.24 -0.55 8.37 7.60 2pn1A1 LEU 247 HA -0.06 -0.01 0.43 -0.75 4.35 3.96 2pn1A1 LEU 247 HB2 -0.01 -0.01 -0.02 -0.04 1.64 1.57 2pn1A1 LEU 247 HB3 -0.05 0.04 -0.13 -0.04 1.64 1.46 2pn1A1 LEU 247 HG -0.07 0.01 -0.13 -0.04 1.64 1.40 2pn1A1 LEU 247 HD13 -0.08 0.01 -0.14 -0.04 0.93 0.68 2pn1A1 LEU 247 HD23 -0.10 0.00 -0.12 -0.04 0.89 0.63 2pn1A1 VAL 248 H -0.08 0.14 0.12 -0.55 8.24 7.87 2pn1A1 VAL 248 HA -0.15 0.14 0.67 -0.75 4.13 4.04 2pn1A1 VAL 248 HB -0.12 -0.02 -0.07 -0.04 2.12 1.86 2pn1A1 VAL 248 HG13 -0.06 0.05 -0.32 -0.04 0.97 0.60 2pn1A1 VAL 248 HG23 -0.06 -0.02 -0.19 -0.04 0.95 0.63 2pn1A1 GLY 249 H -0.39 0.56 0.09 -0.55 8.43 8.14 2pn1A1 GLY 249 HA2 -0.74 0.01 0.26 -0.51 4.01 3.03 2pn1A1 GLY 249 HA3 -0.23 0.12 0.32 -0.51 4.01 3.71 2pn1A1 PRO 250 HA -0.28 0.10 0.62 -0.51 4.44 4.37 2pn1A1 PRO 250 HB2 -1.02 -0.05 -0.16 -0.04 2.28 1.01 2pn1A1 PRO 250 HB3 -0.82 -0.05 0.03 -0.04 2.02 1.13 2pn1A1 PRO 250 HG2 -0.17 0.06 0.10 -0.04 2.03 1.98 2pn1A1 PRO 250 HG3 -0.06 0.03 0.04 -0.04 2.03 2.00 2pn1A1 PRO 250 HD2 -0.07 0.19 0.18 -0.04 3.68 3.94 2pn1A1 PRO 250 HD3 0.10 0.08 0.11 -0.04 3.65 3.91 2pn1A1 LEU 251 H 0.01 0.57 0.38 -0.55 8.37 8.79 2pn1A1 LEU 251 HA -0.02 0.14 0.82 -0.75 4.35 4.55 2pn1A1 LEU 251 HB2 0.18 -0.08 -0.12 -0.04 1.64 1.58 2pn1A1 LEU 251 HB3 0.07 -0.04 -0.11 -0.04 1.64 1.52 2pn1A1 LEU 251 HG -0.11 0.20 -0.63 -0.04 1.64 1.06 2pn1A1 LEU 251 HD13 0.06 -0.03 -0.36 -0.04 0.93 0.56 2pn1A1 LEU 251 HD23 -0.08 0.05 -0.29 -0.04 0.89 0.52 2pn1A1 ASP 252 H 0.01 0.45 0.29 -0.55 8.40 8.60 2pn1A1 ASP 252 HA 0.24 0.22 1.05 -0.75 4.63 5.39 2pn1A1 ASP 252 HB2 0.15 -0.08 -0.01 -0.04 2.71 2.72 2pn1A1 ASP 252 HB3 0.07 0.14 0.18 -0.04 2.70 3.04 2pn1A1 PHE 253 H 0.36 0.75 0.38 -0.55 8.34 9.28 2pn1A1 PHE 253 HA 0.05 0.29 1.04 -0.75 4.62 5.23 2pn1A1 PHE 253 HB2 0.05 -0.07 0.12 -0.04 3.15 3.21 2pn1A1 PHE 253 HB3 0.04 0.02 -0.04 -0.04 3.06 3.04 2pn1A1 PHE 253 HD2 0.06 -0.01 -0.20 -0.04 7.28 7.09 2pn1A1 PHE 253 HE2 0.03 0.02 -0.17 -0.04 7.38 7.22 2pn1A1 PHE 253 HZ 0.01 0.04 -0.15 -0.04 7.32 7.19 2pn1A1 ASP 254 H 0.09 0.75 0.35 -0.55 8.40 9.05 2pn1A1 ASP 254 HA 0.03 0.20 1.05 -0.75 4.63 5.15 2pn1A1 ASP 254 HB2 0.04 -0.01 0.05 -0.04 2.71 2.74 2pn1A1 ASP 254 HB3 0.06 -0.12 0.21 -0.04 2.70 2.82 2pn1A1 LEU 255 H -0.06 0.77 0.42 -0.55 8.37 8.95 2pn1A1 LEU 255 HA 0.14 0.24 1.08 -0.75 4.35 5.06 2pn1A1 LEU 255 HB2 -0.01 -0.10 -0.03 -0.04 1.64 1.45 2pn1A1 LEU 255 HB3 0.08 0.05 0.04 -0.04 1.64 1.77 2pn1A1 LEU 255 HG 0.10 -0.04 -0.35 -0.04 1.64 1.30 2pn1A1 LEU 255 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.71 2pn1A1 LEU 255 HD23 0.19 0.05 -0.16 -0.04 0.89 0.93 2pn1A1 PHE 256 H 0.26 0.64 0.27 -0.55 8.34 8.96 2pn1A1 PHE 256 HA 0.04 0.21 0.75 -0.75 4.62 4.87 2pn1A1 PHE 256 HB2 0.06 -0.01 -0.05 -0.04 3.15 3.10 2pn1A1 PHE 256 HB3 0.01 -0.01 -0.32 -0.04 3.06 2.70 2pn1A1 PHE 256 HD2 0.01 -0.04 -0.42 -0.04 7.28 6.79 2pn1A1 PHE 256 HE2 -0.01 0.02 -0.09 -0.04 7.38 7.25 2pn1A1 PHE 256 HZ -0.04 0.00 -0.05 -0.04 7.32 7.19 2pn1A1 ASP 257 H 0.08 0.79 0.17 -0.55 8.40 8.90 2pn1A1 ASP 257 HA 0.14 0.17 0.60 -0.75 4.63 4.78 2pn1A1 ASP 257 HB2 0.03 0.00 -0.02 -0.04 2.71 2.68 2pn1A1 ASP 257 HB3 0.04 0.02 0.19 -0.04 2.70 2.91 2pn1A1 VAL 258 H 0.23 0.75 0.07 -0.55 8.24 8.74 2pn1A1 VAL 258 HA 0.09 0.16 0.87 -0.75 4.13 4.49 2pn1A1 VAL 258 HB 0.20 0.03 0.12 -0.04 2.12 2.43 2pn1A1 VAL 258 HG13 -0.04 0.07 -0.03 -0.04 0.97 0.92 2pn1A1 VAL 258 HG23 -0.09 0.01 -0.39 -0.04 0.95 0.43 2pn1A1 ALA 259 H 0.07 0.18 0.06 -0.55 8.40 8.16 2pn1A1 ALA 259 HA 0.05 0.04 0.33 -0.75 4.34 3.99 2pn1A1 ALA 259 HB3 0.06 0.07 0.05 -0.04 1.41 1.54 2pn1A1 GLY 260 H 0.06 0.03 -0.23 -0.55 8.43 7.74 2pn1A1 GLY 260 HA2 0.03 -0.02 0.23 -0.51 4.01 3.74 2pn1A1 GLY 260 HA3 0.03 0.18 0.49 -0.51 4.01 4.20 2pn1A1 THR 261 H 0.11 0.35 -0.49 -0.55 8.28 7.70 2pn1A1 THR 261 HA 0.01 0.00 0.85 -0.75 4.39 4.50 2pn1A1 THR 261 HB -0.09 0.00 -0.06 -0.04 4.32 4.13 2pn1A1 THR 261 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 2pn1A1 LEU 262 H -0.01 0.20 0.10 -0.55 8.37 8.12 2pn1A1 LEU 262 HA 0.13 0.20 0.71 -0.75 4.35 4.63 2pn1A1 LEU 262 HB2 0.00 0.02 0.09 -0.04 1.64 1.72 2pn1A1 LEU 262 HB3 0.04 0.06 -0.14 -0.04 1.64 1.57 2pn1A1 LEU 262 HG 0.01 -0.03 -0.14 -0.04 1.64 1.44 2pn1A1 LEU 262 HD13 -0.02 -0.02 -0.24 -0.04 0.93 0.61 2pn1A1 LEU 262 HD23 0.01 -0.00 -0.20 -0.04 0.89 0.66 2pn1A1 TYR 263 H 0.35 0.73 0.35 -0.55 8.29 9.17 2pn1A1 TYR 263 HA 0.08 0.18 0.60 -0.75 4.56 4.67 2pn1A1 TYR 263 HB2 0.13 -0.03 0.05 -0.04 3.06 3.17 2pn1A1 TYR 263 HB3 0.04 0.05 -0.21 -0.04 2.98 2.81 2pn1A1 TYR 263 HD2 0.06 0.03 -0.27 -0.04 7.15 6.94 2pn1A1 TYR 263 HE2 0.05 0.06 -0.12 -0.04 6.85 6.81 2pn1A1 LEU 264 H 0.15 0.83 0.20 -0.55 8.37 9.00 2pn1A1 LEU 264 HA 0.17 0.03 0.78 -0.75 4.35 4.58 2pn1A1 LEU 264 HB2 0.18 -0.06 0.01 -0.04 1.64 1.73 2pn1A1 LEU 264 HB3 0.21 0.13 0.11 -0.04 1.64 2.05 2pn1A1 LEU 264 HG 0.19 0.03 -0.32 -0.04 1.64 1.51 2pn1A1 LEU 264 HD13 0.24 -0.00 -0.04 -0.04 0.93 1.08 2pn1A1 LEU 264 HD23 0.23 -0.00 -0.12 -0.04 0.89 0.95 2pn1A1 SER 265 H 0.14 0.60 0.37 -0.55 8.46 9.03 2pn1A1 SER 265 HA -0.15 0.12 0.81 -0.75 4.49 4.52 2pn1A1 SER 265 HB2 0.35 -0.08 -0.15 -0.04 3.95 4.03 2pn1A1 SER 265 HB3 0.19 -0.02 -0.06 -0.04 3.93 4.00 2pn1A1 GLU 266 H 0.08 0.34 0.35 -0.55 8.60 8.83 2pn1A1 GLU 266 HA 0.04 0.30 0.71 -0.75 4.29 4.58 2pn1A1 GLU 266 HB2 0.02 -0.18 0.01 -0.04 2.09 1.89 2pn1A1 GLU 266 HB3 -0.00 0.09 -0.07 -0.04 1.99 1.97 2pn1A1 GLU 266 HG2 0.01 0.22 -0.06 -0.04 2.34 2.47 2pn1A1 GLU 266 HG3 0.04 -0.13 -0.45 -0.04 2.34 1.76 2pn1A1 ILE 267 H -0.07 0.41 0.13 -0.55 8.25 8.17 2pn1A1 ILE 267 HA -0.44 0.16 0.83 -0.75 4.18 3.98 2pn1A1 ILE 267 HB -0.23 0.04 0.11 -0.04 1.89 1.76 2pn1A1 ILE 267 HG12 -0.85 -0.01 0.01 -0.04 1.49 0.60 2pn1A1 ILE 267 HG13 -0.15 -0.03 -0.23 -0.04 1.21 0.76 2pn1A1 ILE 267 HG23 -0.61 -0.01 -0.19 -0.04 0.93 0.07 2pn1A1 ILE 267 HD13 -0.16 0.01 -0.11 -0.04 0.88 0.58 2pn1A1 ASN 268 H -0.16 0.83 0.21 -0.55 8.53 8.87 2pn1A1 ASN 268 HA -0.02 0.21 0.80 -0.75 4.76 5.00 2pn1A1 ASN 268 HB2 0.01 -0.03 0.15 -0.04 2.88 2.97 2pn1A1 ASN 268 HB3 0.03 -0.03 -0.00 -0.04 2.79 2.75 2pn1A1 ASN 268 HD21 0.02 0.01 -0.13 -0.04 7.03 6.89 2pn1A1 ASN 268 HD22 0.03 -0.06 -0.14 -0.04 7.74 7.53 2pn1A1 PRO 269 HA -0.07 0.08 0.48 -0.51 4.44 4.42 2pn1A1 PRO 269 HB2 -0.06 -0.04 0.21 -0.04 2.28 2.34 2pn1A1 PRO 269 HB3 -0.08 0.01 0.08 -0.04 2.02 1.99 2pn1A1 PRO 269 HG2 -0.08 0.00 -0.00 -0.04 2.03 1.90 2pn1A1 PRO 269 HG3 -0.12 0.05 -0.10 -0.04 2.03 1.82 2pn1A1 PRO 269 HD2 -0.03 0.03 0.10 -0.04 3.68 3.74 2pn1A1 PRO 269 HD3 -0.06 0.35 0.07 -0.04 3.65 3.98 2pn1A1 ARG 270 H -0.00 0.72 0.20 -0.55 8.46 8.83 2pn1A1 ARG 270 HA -0.00 0.21 0.49 -0.75 4.34 4.29 2pn1A1 ARG 270 HB2 0.11 -0.02 -0.01 -0.04 1.90 1.94 2pn1A1 ARG 270 HB3 0.03 0.12 -0.14 -0.04 1.80 1.78 2pn1A1 ARG 270 HG2 0.04 -0.12 -0.55 -0.04 1.67 0.99 2pn1A1 ARG 270 HG3 0.03 -0.14 -0.56 -0.04 1.67 0.95 2pn1A1 ARG 270 HD2 0.11 0.16 -0.58 -0.04 3.22 2.88 2pn1A1 ARG 270 HD3 0.09 0.20 -0.23 -0.04 3.22 3.24 2pn1A1 PHE 271 H 0.28 0.16 0.06 -0.55 8.34 8.29 2pn1A1 PHE 271 HA 0.15 -0.01 0.33 -0.75 4.62 4.34 2pn1A1 PHE 271 HB2 0.09 0.02 0.10 -0.04 3.15 3.32 2pn1A1 PHE 271 HB3 0.11 0.06 -0.08 -0.04 3.06 3.10 2pn1A1 PHE 271 HD2 -0.14 0.01 0.02 -0.04 7.28 7.14 2pn1A1 PHE 271 HE2 -0.41 -0.00 -0.04 -0.04 7.38 6.89 2pn1A1 PHE 271 HZ 0.12 -0.02 -0.16 -0.04 7.32 7.22 2pn1A1 GLY 272 H 0.29 0.09 0.14 -0.55 8.43 8.39 2pn1A1 GLY 272 HA2 0.15 0.16 0.55 -0.51 4.01 4.36 2pn1A1 GLY 272 HA3 0.19 -0.02 0.32 -0.51 4.01 3.98 2pn1A1 GLY 273 H 0.11 0.19 0.17 -0.55 8.43 8.35 2pn1A1 GLY 273 HA2 0.10 0.11 0.44 -0.51 4.01 4.16 2pn1A1 GLY 273 HA3 0.08 0.06 0.36 -0.51 4.01 4.00 2pn1A1 GLY 274 H 0.13 0.02 -0.31 -0.55 8.43 7.72 2pn1A1 GLY 274 HA2 0.08 0.26 0.66 -0.51 4.01 4.51 2pn1A1 GLY 274 HA3 0.12 -0.00 0.24 -0.51 4.01 3.85 2pn1A1 TYR 275 H 0.25 0.49 -0.41 -0.55 8.29 8.07 2pn1A1 TYR 275 HA 0.01 -0.03 0.31 -0.75 4.56 4.10 2pn1A1 TYR 275 HB2 0.28 -0.05 0.11 -0.04 3.06 3.35 2pn1A1 TYR 275 HB3 0.16 0.11 0.03 -0.04 2.98 3.23 2pn1A1 TYR 275 HD2 -0.14 0.01 -0.08 -0.04 7.15 6.91 2pn1A1 TYR 275 HE2 -0.87 0.06 -0.05 -0.04 6.85 5.94 2pn1A1 PRO 276 HA -0.04 0.02 0.38 -0.51 4.44 4.29 2pn1A1 PRO 276 HB2 0.01 0.09 -0.09 -0.04 2.28 2.25 2pn1A1 PRO 276 HB3 0.12 0.05 0.00 -0.04 2.02 2.15 2pn1A1 PRO 276 HG2 0.02 0.09 -0.01 -0.04 2.03 2.09 2pn1A1 PRO 276 HG3 0.11 -0.03 -0.05 -0.04 2.03 2.01 2pn1A1 PRO 276 HD2 0.08 0.19 -0.28 -0.04 3.68 3.62 2pn1A1 PRO 276 HD3 0.19 0.08 -0.04 -0.04 3.65 3.83 2pn1A1 HIS 277 H -0.02 0.42 -0.43 -0.55 8.41 7.84 2pn1A1 HIS 277 HA -0.11 0.09 0.28 -0.75 4.63 4.14 2pn1A1 HIS 277 HB2 0.02 0.02 0.00 -0.04 3.26 3.26 2pn1A1 HIS 277 HB3 0.06 -0.03 -0.03 -0.04 3.20 3.16 2pn1A1 HIS 277 HD2 0.03 -0.01 -0.05 -0.04 6.97 6.90 2pn1A1 HIS 277 HE1 0.00 -0.11 -0.45 -0.04 7.75 7.15 2pn1A1 ALA 278 H -0.58 0.21 -0.10 -0.55 8.40 7.38 2pn1A1 ALA 278 HA -2.65 -0.00 0.35 -0.75 4.34 1.28 2pn1A1 ALA 278 HB3 -0.83 0.01 0.10 -0.04 1.41 0.65 2pn1A1 TYR 279 H -1.02 0.44 -0.10 -0.55 8.29 7.06 2pn1A1 TYR 279 HA -0.51 0.10 0.11 -0.75 4.56 3.50 2pn1A1 TYR 279 HB2 -0.97 -0.06 0.02 -0.04 3.06 2.00 2pn1A1 TYR 279 HB3 -0.81 0.07 0.07 -0.04 2.98 2.27 2pn1A1 TYR 279 HD2 -0.42 -0.03 -0.18 -0.04 7.15 6.48 2pn1A1 TYR 279 HE2 -0.18 -0.00 -0.09 -0.04 6.85 6.53 2pn1A1 GLU 280 H -0.19 0.59 -0.13 -0.55 8.60 8.32 2pn1A1 GLU 280 HA -0.09 0.02 0.38 -0.75 4.29 3.84 2pn1A1 GLU 280 HB2 -0.04 0.09 0.07 -0.04 2.09 2.18 2pn1A1 GLU 280 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 2pn1A1 GLU 280 HG2 0.08 0.13 0.07 -0.04 2.34 2.57 2pn1A1 GLU 280 HG3 0.05 -0.02 -0.03 -0.04 2.34 2.29 2pn1A1 CYS 281 H -0.31 0.43 -0.35 -0.55 8.50 7.73 2pn1A1 CYS 281 HA -0.02 0.08 0.71 -0.75 4.58 4.59 2pn1A1 CYS 281 HB2 -0.44 0.08 0.14 -0.04 2.97 2.71 2pn1A1 CYS 281 HB3 0.12 -0.14 0.20 -0.04 2.97 3.11 2pn1A1 GLY 282 H -0.32 0.52 -0.39 -0.55 8.43 7.69 2pn1A1 GLY 282 HA2 -0.26 0.02 0.25 -0.51 4.01 3.51 2pn1A1 GLY 282 HA3 -0.10 0.09 0.57 -0.51 4.01 4.06 2pn1A1 VAL 283 H -0.34 0.54 -0.18 -0.55 8.24 7.71 2pn1A1 VAL 283 HA -0.00 0.09 0.50 -0.75 4.13 3.97 2pn1A1 VAL 283 HB -0.44 -0.08 -0.01 -0.04 2.12 1.55 2pn1A1 VAL 283 HG13 0.21 -0.03 -0.25 -0.04 0.97 0.85 2pn1A1 VAL 283 HG23 -0.02 0.04 -0.15 -0.04 0.95 0.77 2pn1A1 ASN 284 H -0.01 0.30 0.01 -0.55 8.53 8.29 2pn1A1 ASN 284 HA 0.04 0.08 0.48 -0.75 4.76 4.61 2pn1A1 ASN 284 HB2 -0.25 0.16 -0.11 -0.04 2.88 2.64 2pn1A1 ASN 284 HB3 -0.06 0.01 0.14 -0.04 2.79 2.84 2pn1A1 ASN 284 HD21 -0.03 0.06 -0.05 -0.04 7.03 6.97 2pn1A1 ASN 284 HD22 -0.23 0.08 -0.04 -0.04 7.74 7.51 2pn1A1 PHE 285 H 0.36 0.26 0.08 -0.55 8.34 8.49 2pn1A1 PHE 285 HA -0.36 0.05 0.31 -0.75 4.62 3.86 2pn1A1 PHE 285 HB2 -0.07 0.04 0.04 -0.04 3.15 3.13 2pn1A1 PHE 285 HB3 -0.03 0.02 -0.09 -0.04 3.06 2.91 2pn1A1 PHE 285 HD2 -0.26 -0.05 -0.25 -0.04 7.28 6.69 2pn1A1 PHE 285 HE2 0.10 0.01 -0.21 -0.04 7.38 7.25 2pn1A1 PHE 285 HZ 0.21 -0.01 -0.66 -0.04 7.32 6.82 2pn1A1 PRO 286 HA -0.13 0.09 0.48 -0.51 4.44 4.37 2pn1A1 PRO 286 HB2 -0.17 0.12 -0.15 -0.04 2.28 2.04 2pn1A1 PRO 286 HB3 -1.26 0.09 -0.08 -0.04 2.02 0.72 2pn1A1 PRO 286 HG2 -0.27 0.07 -0.08 -0.04 2.03 1.70 2pn1A1 PRO 286 HG3 -0.91 0.05 -0.03 -0.04 2.03 1.10 2pn1A1 PRO 286 HD2 0.21 0.07 -0.02 -0.04 3.68 3.90 2pn1A1 PRO 286 HD3 0.05 0.03 0.10 -0.04 3.65 3.79 2pn1A1 ALA 287 H 0.05 0.10 -0.38 -0.55 8.40 7.63 2pn1A1 ALA 287 HA 0.11 0.19 0.43 -0.75 4.34 4.31 2pn1A1 ALA 287 HB3 0.02 0.04 0.04 -0.04 1.41 1.48 2pn1A1 GLN 288 H -0.06 0.36 -0.14 -0.55 8.47 8.08 2pn1A1 GLN 288 HA -0.07 0.05 0.42 -0.75 4.36 4.01 2pn1A1 GLN 288 HB2 -0.75 0.04 0.10 -0.04 2.15 1.50 2pn1A1 GLN 288 HB3 -0.48 -0.09 -0.04 -0.04 2.02 1.37 2pn1A1 GLN 288 HG2 -0.09 -0.01 -0.03 -0.04 2.40 2.23 2pn1A1 GLN 288 HG3 -0.11 0.23 0.02 -0.04 2.39 2.49 2pn1A1 GLN 288 HE21 0.04 -0.07 -0.26 -0.04 6.97 6.65 2pn1A1 GLN 288 HE22 0.05 0.01 -0.29 -0.04 7.69 7.41 2pn1A1 LEU 289 H 0.02 0.62 -0.17 -0.55 8.37 8.29 2pn1A1 LEU 289 HA 0.28 -0.04 0.43 -0.75 4.35 4.26 2pn1A1 LEU 289 HB2 0.42 -0.03 0.06 -0.04 1.64 2.05 2pn1A1 LEU 289 HB3 0.56 0.11 0.12 -0.04 1.64 2.38 2pn1A1 LEU 289 HG 0.32 -0.05 0.02 -0.04 1.64 1.89 2pn1A1 LEU 289 HD13 0.46 -0.02 -0.03 -0.04 0.93 1.30 2pn1A1 LEU 289 HD23 0.54 0.02 -0.25 -0.04 0.89 1.16 2pn1A1 TYR 290 H 0.27 0.60 -0.10 -0.55 8.29 8.51 2pn1A1 TYR 290 HA -0.51 0.01 0.38 -0.75 4.56 3.69 2pn1A1 TYR 290 HB2 -0.44 -0.02 0.01 -0.04 3.06 2.57 2pn1A1 TYR 290 HB3 -0.13 0.05 0.19 -0.04 2.98 3.05 2pn1A1 TYR 290 HD2 -0.97 -0.02 0.02 -0.04 7.15 6.15 2pn1A1 TYR 290 HE2 -0.17 0.09 0.02 -0.04 6.85 6.75 2pn1A1 ARG 291 H 0.01 0.52 -0.17 -0.55 8.46 8.27 2pn1A1 ARG 291 HA -0.29 0.03 0.39 -0.75 4.34 3.72 2pn1A1 ARG 291 HB2 -0.02 0.00 0.13 -0.04 1.90 1.96 2pn1A1 ARG 291 HB3 -0.05 -0.06 -0.05 -0.04 1.80 1.60 2pn1A1 ARG 291 HG2 0.01 -0.01 0.02 -0.04 1.67 1.65 2pn1A1 ARG 291 HG3 0.07 0.21 0.04 -0.04 1.67 1.96 2pn1A1 ARG 291 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.09 2pn1A1 ARG 291 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 2pn1A1 ASN 292 H -0.02 0.45 -0.13 -0.55 8.53 8.29 2pn1A1 ASN 292 HA -0.03 0.10 0.52 -0.75 4.76 4.60 2pn1A1 ASN 292 HB2 0.10 0.13 0.20 -0.04 2.88 3.27 2pn1A1 ASN 292 HB3 0.05 -0.08 -0.01 -0.04 2.79 2.70 2pn1A1 ASN 292 HD21 0.08 -0.36 0.15 -0.04 7.03 6.86 2pn1A1 ASN 292 HD22 0.03 0.61 0.14 -0.04 7.74 8.48 2pn1A1 LEU 293 H -0.11 0.50 -0.13 -0.55 8.37 8.09 2pn1A1 LEU 293 HA -0.17 -0.00 0.33 -0.75 4.35 3.75 2pn1A1 LEU 293 HB2 -0.20 0.13 0.14 -0.04 1.64 1.66 2pn1A1 LEU 293 HB3 -0.08 -0.04 0.08 -0.04 1.64 1.57 2pn1A1 LEU 293 HG 0.10 0.14 -0.02 -0.04 1.64 1.83 2pn1A1 LEU 293 HD13 0.31 -0.03 -0.08 -0.04 0.93 1.08 2pn1A1 LEU 293 HD23 0.05 -0.03 -0.10 -0.04 0.89 0.77 2pn1A1 HIS 295 HA -0.03 0.00 0.16 -0.75 4.63 4.01 2pn1A1 HIS 295 HB2 -0.03 -0.06 0.12 -0.04 3.26 3.25 2pn1A1 HIS 295 HB3 -0.02 -0.12 0.16 -0.04 3.20 3.18 2pn1A1 HIS 295 HD2 -0.03 -0.05 0.07 -0.04 6.97 6.91 2pn1A1 HIS 295 HE1 -0.01 -0.05 0.00 -0.04 7.75 7.65 2pn1A1 GLU 296 H -0.08 0.88 0.28 -0.55 8.60 9.14 2pn1A1 GLU 296 HA 0.01 0.04 0.79 -0.75 4.29 4.37 2pn1A1 GLU 296 HB2 -0.05 -0.04 -0.03 -0.04 2.09 1.93 2pn1A1 GLU 296 HB3 -0.01 -0.05 -0.05 -0.04 1.99 1.83 2pn1A1 GLU 296 HG2 -0.02 -0.06 -0.04 -0.04 2.34 2.18 2pn1A1 GLU 296 HG3 -0.07 0.17 0.01 -0.04 2.34 2.41 2pn1A1 ILE 297 H 0.01 0.15 0.13 -0.55 8.25 7.99 2pn1A1 ILE 297 HA 0.03 -0.04 0.61 -0.75 4.18 4.02 2pn1A1 ILE 297 HB 0.01 0.02 0.09 -0.04 1.89 1.97 2pn1A1 ILE 297 HG12 0.02 -0.20 -0.02 -0.04 1.49 1.25 2pn1A1 ILE 297 HG13 0.02 0.11 -0.05 -0.04 1.21 1.26 2pn1A1 ILE 297 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.69 2pn1A1 ILE 297 HD13 0.01 0.02 -0.03 -0.04 0.88 0.83 2pn1A1 ASN 298 H 0.04 0.01 0.13 -0.55 8.53 8.17 2pn1A1 ASN 298 HA 0.01 0.14 0.62 -0.75 4.76 4.78 2pn1A1 ASN 298 HB2 0.07 -0.12 0.03 -0.04 2.88 2.82 2pn1A1 ASN 298 HB3 0.01 0.08 -0.09 -0.04 2.79 2.75 2pn1A1 ASN 298 HD21 0.04 0.39 0.09 -0.04 7.03 7.51 2pn1A1 ASN 298 HD22 0.14 -0.20 0.05 -0.04 7.74 7.69 2pn1A1 VAL 299 H 0.01 0.14 0.11 -0.55 8.24 7.95 2pn1A1 VAL 299 HA 0.01 0.10 0.45 -0.75 4.13 3.93 2pn1A1 VAL 299 HB 0.00 -0.03 0.10 -0.04 2.12 2.16 2pn1A1 VAL 299 HG13 0.00 0.03 -0.09 -0.04 0.97 0.87 2pn1A1 VAL 299 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 2pn1A1 PRO 300 HA 0.02 0.04 0.62 -0.51 4.44 4.61 2pn1A1 PRO 300 HB2 -0.01 -0.04 0.08 -0.04 2.28 2.28 2pn1A1 PRO 300 HB3 0.00 0.17 0.16 -0.04 2.02 2.31 2pn1A1 PRO 300 HG2 0.00 -0.01 0.06 -0.04 2.03 2.05 2pn1A1 PRO 300 HG3 0.01 0.03 -0.04 -0.04 2.03 2.00 2pn1A1 PRO 300 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 2pn1A1 PRO 300 HD3 0.01 0.21 0.26 -0.04 3.65 4.08 2pn1A1 GLN 301 H 0.02 0.65 0.20 -0.55 8.47 8.79 2pn1A1 GLN 301 HA -0.02 0.10 0.66 -0.75 4.36 4.35 2pn1A1 GLN 301 HB2 0.03 0.03 0.15 -0.04 2.15 2.32 2pn1A1 GLN 301 HB3 0.02 -0.05 0.15 -0.04 2.02 2.10 2pn1A1 GLN 301 HG2 -0.00 -0.03 -0.03 -0.04 2.40 2.30 2pn1A1 GLN 301 HG3 0.00 0.10 -0.61 -0.04 2.39 1.84 2pn1A1 GLN 301 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.90 2pn1A1 GLN 301 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 2pn1A1 ILE 302 H -0.06 0.16 -0.05 -0.55 8.25 7.75 2pn1A1 ILE 302 HA -0.02 -0.03 0.48 -0.75 4.18 3.85 2pn1A1 ILE 302 HB -0.21 0.03 0.02 -0.04 1.89 1.69 2pn1A1 ILE 302 HG12 -0.04 0.03 -0.10 -0.04 1.49 1.34 2pn1A1 ILE 302 HG13 -0.06 0.03 -0.12 -0.04 1.21 1.03 2pn1A1 ILE 302 HG23 -0.45 -0.02 -0.09 -0.04 0.93 0.33 2pn1A1 ILE 302 HD13 0.03 0.06 -0.58 -0.04 0.88 0.34 2pn1A1 GLY 303 H -0.03 0.16 0.22 -0.55 8.43 8.23 2pn1A1 GLY 303 HA2 -0.14 0.01 0.34 -0.51 4.01 3.71 2pn1A1 GLY 303 HA3 -0.47 0.02 0.39 -0.51 4.01 3.44 2pn1A1 GLN 304 H 0.07 0.23 -0.29 -0.55 8.47 7.93 2pn1A1 GLN 304 HA -0.05 0.13 0.71 -0.75 4.36 4.41 2pn1A1 GLN 304 HB2 0.04 0.09 0.10 -0.04 2.15 2.34 2pn1A1 GLN 304 HB3 0.02 -0.00 0.10 -0.04 2.02 2.09 2pn1A1 GLN 304 HG2 -0.04 -0.00 -0.11 -0.04 2.40 2.21 2pn1A1 GLN 304 HG3 -0.05 0.07 -0.41 -0.04 2.39 1.96 2pn1A1 GLN 304 HE21 -0.02 0.03 0.01 -0.04 6.97 6.95 2pn1A1 GLN 304 HE22 -0.04 0.02 -0.07 -0.04 7.69 7.56 2pn1A1 TYR 305 H -0.22 0.44 -0.17 -0.55 8.29 7.78 2pn1A1 TYR 305 HA 0.05 0.18 0.40 -0.75 4.56 4.43 2pn1A1 TYR 305 HB2 0.17 0.06 0.16 -0.04 3.06 3.41 2pn1A1 TYR 305 HB3 0.13 0.12 -0.03 -0.04 2.98 3.16 2pn1A1 TYR 305 HD2 0.16 0.14 -0.28 -0.04 7.15 7.13 2pn1A1 TYR 305 HE2 -0.01 0.04 0.04 -0.04 6.85 6.88 2pn1A1 LEU 306 H 0.26 0.23 0.16 -0.55 8.37 8.47 2pn1A1 LEU 306 HA 0.01 0.09 0.71 -0.75 4.35 4.41 2pn1A1 LEU 306 HB2 0.13 0.00 0.11 -0.04 1.64 1.84 2pn1A1 LEU 306 HB3 0.07 0.12 0.04 -0.04 1.64 1.82 2pn1A1 LEU 306 HG 0.07 -0.01 -0.01 -0.04 1.64 1.66 2pn1A1 LEU 306 HD13 0.05 0.01 0.00 -0.04 0.93 0.95 2pn1A1 LEU 306 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 2pn1A1 ASP 307 H -0.01 0.10 0.13 -0.55 8.40 8.07 2pn1A1 ASP 307 HA 0.06 0.09 0.46 -0.75 4.63 4.48 2pn1A1 ASP 307 HB2 -0.04 -0.01 0.13 -0.04 2.71 2.75 2pn1A1 ASP 307 HB3 -0.06 -0.04 -0.04 -0.04 2.70 2.52 2pn1A1 ASP 308 H -0.04 0.59 0.21 -0.55 8.40 8.61 2pn1A1 ASP 308 HA -0.08 0.00 0.31 -0.75 4.63 4.11 2pn1A1 ASP 308 HB2 0.02 -0.09 -0.30 -0.04 2.71 2.29 2pn1A1 ASP 308 HB3 0.06 0.09 0.17 -0.04 2.70 2.98 2pn1A1 ILE 309 H 0.05 0.08 -0.16 -0.55 8.25 7.68 2pn1A1 ILE 309 HA 0.18 0.17 0.86 -0.75 4.18 4.64 2pn1A1 ILE 309 HB 0.26 -0.05 0.08 -0.04 1.89 2.14 2pn1A1 ILE 309 HG12 0.13 0.06 -0.46 -0.04 1.49 1.18 2pn1A1 ILE 309 HG13 0.15 -0.00 -0.05 -0.04 1.21 1.27 2pn1A1 ILE 309 HG23 0.16 0.03 -0.05 -0.04 0.93 1.03 2pn1A1 ILE 309 HD13 0.10 0.03 -0.11 -0.04 0.88 0.86 2pn1A1 TYR 310 H 0.35 0.19 0.08 -0.55 8.29 8.36 2pn1A1 TYR 310 HA 0.11 0.30 0.84 -0.75 4.56 5.05 2pn1A1 TYR 310 HB2 0.02 0.00 0.11 -0.04 3.06 3.15 2pn1A1 TYR 310 HB3 0.01 0.05 0.12 -0.04 2.98 3.12 2pn1A1 TYR 310 HD2 0.04 0.03 -0.06 -0.04 7.15 7.12 2pn1A1 TYR 310 HE2 0.03 0.01 -0.06 -0.04 6.85 6.79 2pn1A1 LEU 312 HA 0.04 -0.07 0.43 -0.75 4.35 4.00 2pn1A1 LEU 312 HB2 0.07 -0.01 0.12 -0.04 1.64 1.78 2pn1A1 LEU 312 HB3 0.05 0.04 0.02 -0.04 1.64 1.71 2pn1A1 LEU 312 HG 0.04 -0.01 -0.32 -0.04 1.64 1.32 2pn1A1 LEU 312 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2pn1A1 LEU 312 HD23 0.04 -0.03 0.05 -0.04 0.89 0.91 2pn1A1 LYS 313 H 0.03 0.54 0.31 -0.55 8.42 8.74 2pn1A1 LYS 313 HA -0.05 0.08 0.72 -0.75 4.32 4.31 2pn1A1 LYS 313 HB2 0.01 0.02 0.21 -0.04 1.87 2.07 2pn1A1 LYS 313 HB3 -0.03 -0.07 0.07 -0.04 1.79 1.72 2pn1A1 LYS 313 HG2 -0.04 -0.05 0.05 -0.04 1.46 1.38 2pn1A1 LYS 313 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 2pn1A1 LYS 313 HD2 0.01 0.08 0.18 -0.04 1.69 1.92 2pn1A1 LYS 313 HD3 -0.02 -0.09 0.05 -0.04 1.68 1.58 2pn1A1 LYS 313 HE2 -0.00 -0.12 0.06 -0.04 2.99 2.89 2pn1A1 LYS 313 HE3 0.02 -0.08 0.03 -0.04 2.99 2.91 2pn1A1 HIS 314 H -0.23 0.28 0.21 -0.55 8.41 8.12 2pn1A1 HIS 314 HA -0.01 0.03 0.43 -0.75 4.63 4.34 2pn1A1 HIS 314 HB2 -0.01 -0.01 0.06 -0.04 3.26 3.26 2pn1A1 HIS 314 HB3 -0.01 0.12 0.05 -0.04 3.20 3.31 2pn1A1 HIS 314 HD2 -0.01 0.26 -0.24 -0.04 6.97 6.93 2pn1A1 HIS 314 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.62 2pn1A1 ASP 315 H 0.08 0.11 0.13 -0.55 8.40 8.17 2pn1A1 ASP 315 HA -0.03 0.05 0.53 -0.75 4.63 4.42 2pn1A1 ASP 315 HB2 0.02 -0.04 0.14 -0.04 2.71 2.80 2pn1A1 ASP 315 HB3 0.00 0.13 0.05 -0.04 2.70 2.84 2pn1A1 THR 316 H -0.04 0.12 0.24 -0.55 8.28 8.05 2pn1A1 THR 316 HA 0.01 0.18 0.66 -0.75 4.39 4.49 2pn1A1 THR 316 HB -0.02 0.06 0.05 -0.04 4.32 4.37 2pn1A1 THR 316 HG23 -0.05 0.01 -0.07 -0.04 1.22 1.06 2pn1A1 VAL 317 H -0.01 0.26 0.17 -0.55 8.24 8.11 2pn1A1 VAL 317 HA -0.02 0.14 0.91 -0.75 4.13 4.41 2pn1A1 VAL 317 HB -0.01 0.03 -0.31 -0.04 2.12 1.79 2pn1A1 VAL 317 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 2pn1A1 VAL 317 HG23 -0.02 -0.00 -0.15 -0.04 0.95 0.73 2pn1A1 THR 318 H -0.03 0.25 0.15 -0.55 8.28 8.11 2pn1A1 THR 318 HA -0.04 0.16 0.72 -0.75 4.39 4.48 2pn1A1 THR 318 HB -0.02 -0.06 0.10 -0.04 4.32 4.29 2pn1A1 THR 318 HG23 -0.08 0.02 -0.17 -0.04 1.22 0.95 2pn1A1 LEU 319 H -0.06 0.21 0.08 -0.55 8.37 8.06 2pn1A1 LEU 319 HA -0.07 0.17 0.94 -0.75 4.35 4.63 2pn1A1 LEU 319 HB2 -0.04 0.01 0.07 -0.04 1.64 1.64 2pn1A1 LEU 319 HB3 -0.05 -0.02 -0.08 -0.04 1.64 1.46 2pn1A1 LEU 319 HG -0.04 0.03 0.02 -0.04 1.64 1.61 2pn1A1 LEU 319 HD13 -0.03 -0.00 -0.29 -0.04 0.93 0.56 2pn1A1 LEU 319 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.78 2pn1A1 ILE 320 H -0.10 0.28 0.10 -0.55 8.25 7.97 2pn1A1 ILE 320 HA -0.15 0.10 0.66 -0.75 4.18 4.04 2pn1A1 ILE 320 HB -0.41 0.11 -0.23 -0.04 1.89 1.32 2pn1A1 ILE 320 HG12 -0.20 0.07 -0.18 -0.04 1.49 1.13 2pn1A1 ILE 320 HG13 -0.25 -0.01 -0.01 -0.04 1.21 0.90 2pn1A1 ILE 320 HG23 -0.26 0.01 -0.09 -0.04 0.93 0.54 2pn1A1 ILE 320 HD13 -0.70 0.04 -0.21 -0.04 0.88 -0.03 2pn1A1 SER 321 H -0.08 0.15 0.10 -0.55 8.46 8.09 2pn1A1 SER 321 HA -0.05 0.16 0.60 -0.75 4.49 4.46 2pn1A1 SER 321 HB2 -0.03 0.00 0.15 -0.04 3.95 4.03 2pn1A1 SER 321 HB3 -0.04 0.13 0.12 -0.04 3.93 4.09 2pn1A1 ALA 322 H -0.03 0.20 0.17 -0.55 8.40 8.19 2pn1A1 ALA 322 HA -0.02 0.13 0.41 -0.75 4.34 4.11 2pn1A1 ALA 322 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 2pn1A1 ALA 323 H -0.02 0.06 -0.12 -0.55 8.40 7.77 2pn1A1 ALA 323 HA -0.00 0.15 0.45 -0.75 4.34 4.19 2pn1A1 ALA 323 HB3 -0.01 0.02 0.03 -0.04 1.41 1.42 2pn1A1 GLU 324 H -0.03 -0.02 -0.24 -0.55 8.60 7.77 2pn1A1 GLU 324 HA -0.00 0.15 0.41 -0.75 4.29 4.10 2pn1A1 GLU 324 HB2 -0.07 -0.07 0.08 -0.04 2.09 1.99 2pn1A1 GLU 324 HB3 -0.05 0.13 0.00 -0.04 1.99 2.03 2pn1A1 GLU 324 HG2 -0.03 -0.13 0.02 -0.04 2.34 2.17 2pn1A1 GLU 324 HG3 -0.04 0.03 0.04 -0.04 2.34 2.33 2pn1A1 LEU 325 H -0.04 0.39 -0.30 -0.55 8.37 7.87 2pn1A1 LEU 325 HA 0.00 0.00 0.41 -0.75 4.35 4.00 2pn1A1 LEU 325 HB2 -0.05 0.00 -0.01 -0.04 1.64 1.54 2pn1A1 LEU 325 HB3 -0.01 0.00 0.06 -0.04 1.64 1.66 2pn1A1 LEU 325 HG 0.04 -0.05 -0.11 -0.04 1.64 1.49 2pn1A1 LEU 325 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 2pn1A1 LEU 325 HD23 0.00 -0.03 -0.10 -0.04 0.89 0.72 2pn1A1 GLN 326 H 0.01 0.47 -0.26 -0.55 8.47 8.14 2pn1A1 GLN 326 HA 0.03 0.01 0.31 -0.75 4.36 3.95 2pn1A1 GLN 326 HB2 0.01 -0.01 0.12 -0.04 2.15 2.23 2pn1A1 GLN 326 HB3 0.01 0.10 0.14 -0.04 2.02 2.22 2pn1A1 LYS 327 H 0.04 0.19 -0.66 -0.55 8.42 7.44 2pn1A1 LYS 327 HA 0.03 0.06 0.49 -0.75 4.32 4.15 2pn1A1 LYS 327 HB2 0.06 0.14 0.05 -0.04 1.87 2.08 2pn1A1 LYS 327 HB3 0.04 -0.02 0.13 -0.04 1.79 1.89 2pn1A1 LYS 327 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.39 2pn1A1 LYS 327 HG3 0.02 0.07 0.05 -0.04 1.46 1.57 2pn1A1 LYS 327 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 2pn1A1 LYS 327 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 2pn1A1 LYS 327 HE2 0.01 -0.00 -0.08 -0.04 2.99 2.88 2pn1A1 LYS 327 HE3 0.00 -0.12 -0.16 -0.04 2.99 2.68 2pn1A1 ILE 328 H 0.08 0.18 -0.51 -0.55 8.25 7.45 2pn1A1 ILE 328 HA 0.06 0.20 0.56 -0.75 4.18 4.24 2pn1A1 ILE 328 HB 0.09 -0.23 0.20 -0.04 1.89 1.90 2pn1A1 ILE 328 HG12 0.21 0.08 -0.05 -0.04 1.49 1.68 2pn1A1 ILE 328 HG13 0.12 0.06 0.11 -0.04 1.21 1.45 2pn1A1 ILE 328 HG23 0.04 0.08 0.05 -0.04 0.93 1.06 2pn1A1 ILE 328 HD13 0.19 -0.00 -0.11 -0.04 0.88 0.91 2pn1A1 LYS 329 H 0.08 0.10 0.09 -0.55 8.42 8.14 2pn1A1 LYS 329 HA 0.06 -0.04 0.26 -0.75 4.32 3.85 2pn1A1 LYS 329 HB2 0.04 0.23 0.03 -0.04 1.87 2.14 2pn1A1 LYS 329 HB3 0.04 -0.05 0.18 -0.04 1.79 1.92 2pn1A1 LYS 329 HG2 0.05 -0.08 0.01 -0.04 1.46 1.41 2pn1A1 LYS 329 HG3 0.06 0.15 -0.14 -0.04 1.46 1.50 2pn1A1 LYS 329 HD2 0.04 -0.06 -0.26 -0.04 1.69 1.37 2pn1A1 LYS 329 HD3 0.03 0.05 -0.10 -0.04 1.68 1.62 2pn1A1 LYS 329 HE2 0.03 0.03 0.01 -0.04 2.99 3.01 2pn1A1 LYS 329 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.93 2pn1A1 ARG 330 H 0.08 -0.00 -0.31 -0.55 8.46 7.67 2pn1A1 ARG 330 HA 0.07 0.05 0.10 -0.75 4.34 3.80 2pn1A1 ARG 330 HB2 0.05 0.16 0.20 -0.04 1.90 2.27 2pn1A1 ARG 330 HB3 0.05 -0.01 0.06 -0.04 1.80 1.86 2pn1A1 ARG 330 HG2 0.09 0.13 -0.03 -0.04 1.67 1.82 2pn1A1 ARG 330 HG3 0.07 -0.12 -0.38 -0.04 1.67 1.20 2pn1A1 ARG 330 HD2 0.07 0.00 -0.07 -0.04 3.22 3.18 2pn1A1 ARG 330 HD3 0.11 -0.01 -0.06 -0.04 3.22 3.22