============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 22 0.840 50.509 17.414 35.405 -99.200 -91.000 PHE 33 1.000 34.976 15.982 21.163 -99.200 -91.000 TYR 37 0.840 46.631 12.446 29.138 -99.200 -91.000 PHE 59 1.000 27.663 26.551 22.816 -99.200 -91.000 HIS 72 0.900 27.616 11.423 48.453 -99.200 -91.000 TYR 80 0.840 44.368 21.432 42.348 -99.200 -91.000 PHE 81 1.000 38.059 25.218 36.615 -99.200 -91.000 PHE 82 1.000 45.645 21.824 33.608 -99.200 -91.000 TYR 83 0.840 39.657 26.550 30.651 -99.200 -91.000 TYR 88 0.840 42.722 19.526 23.459 -99.200 -91.000 TYR 95 0.840 44.770 6.195 40.014 -99.200 -91.000 TYR 101 0.840 34.181 -3.340 31.802 -99.200 -91.000 HIS 106 0.900 39.772 -11.453 39.066 -99.200 -91.000 TYR 107 0.840 35.357 -11.186 42.143 -99.200 -91.000 TYR 118 0.840 34.113 -7.156 48.549 -99.200 -91.000 TYR 122 0.840 32.028 -2.852 45.182 -99.200 -91.000 TYR 124 0.840 24.120 2.573 51.931 -99.200 -91.000 PHE 127 1.000 20.307 1.937 44.280 -99.200 -91.000 TYR 132 0.840 25.590 15.729 46.769 -99.200 -91.000 HIS 134 0.900 18.618 10.814 40.617 -99.200 -91.000 PHE 136 1.000 22.882 19.633 44.885 -99.200 -91.000 HIS 140 0.900 26.539 9.519 35.484 -99.200 -91.000 PHE 162 1.000 29.037 13.432 37.932 -99.200 -91.000 TYR 177 0.840 21.242 12.295 20.968 -99.200 -91.000 TYR 182 0.840 25.254 -4.744 26.597 -99.200 -91.000 TYR 183 0.840 25.042 -1.129 31.759 -99.200 -91.000 PHE 190 1.000 8.997 1.318 24.259 -99.200 -91.000 TYR 195 0.840 15.455 11.561 29.378 -99.200 -91.000 TRP 202 1.040 16.322 0.140 32.946 -99.200 -91.000 TRP6 202 1.020 14.394 -1.218 32.985 -99.200 -91.000 PHE 218 1.000 16.608 -6.074 31.436 -99.200 -91.000 PHE 248 1.000 5.517 -3.214 22.590 -99.200 -91.000 PHE 250 1.000 8.982 -5.109 20.541 -99.200 -91.000 HIS 256 0.900 12.156 -16.807 33.533 -99.200 -91.000 TRP 258 1.040 11.750 -9.721 38.785 -99.200 -91.000 TRP6 258 1.020 13.734 -8.992 37.724 -99.200 -91.000 PHE 262 1.000 18.690 -11.752 39.500 -99.200 -91.000 TYR 280 0.840 7.931 -3.276 30.903 -99.200 -91.000 HIS 294 0.900 14.939 -3.854 49.145 -99.200 -91.000 PHE 296 1.000 21.405 -6.620 48.178 -99.200 -91.000 PHE 297 1.000 21.529 -1.575 49.305 -99.200 -91.000 PHE 317 1.000 25.628 3.513 58.582 -99.200 -91.000 PHE 319 1.000 22.314 8.418 54.290 -99.200 -91.000 HIS 338 0.900 25.898 0.978 64.048 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pyxA1 SER 35 HA -0.01 -0.08 0.19 -0.75 4.49 3.83 1pyxA1 SER 35 HB2 -0.01 -0.07 0.07 -0.04 3.95 3.89 1pyxA1 SER 35 HB3 -0.01 -0.00 0.05 -0.04 3.93 3.93 1pyxA1 LYS 36 H -0.02 0.04 0.10 -0.55 8.42 7.99 1pyxA1 LYS 36 HA -0.04 0.06 0.48 -0.75 4.32 4.06 1pyxA1 LYS 36 HB2 -0.03 0.01 0.11 -0.04 1.87 1.92 1pyxA1 LYS 36 HB3 -0.03 -0.07 0.16 -0.04 1.79 1.81 1pyxA1 LYS 36 HG2 -0.08 0.03 -0.44 -0.04 1.46 0.93 1pyxA1 LYS 36 HG3 -0.06 0.03 -0.03 -0.04 1.46 1.36 1pyxA1 LYS 36 HD2 -0.04 -0.05 -0.04 -0.04 1.69 1.52 1pyxA1 LYS 36 HD3 -0.06 0.01 -0.08 -0.04 1.68 1.51 1pyxA1 LYS 36 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 1pyxA1 LYS 36 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.93 1pyxA1 VAL 37 H -0.07 0.19 0.23 -0.55 8.24 8.04 1pyxA1 VAL 37 HA -0.11 0.24 0.92 -0.75 4.13 4.42 1pyxA1 VAL 37 HB -0.08 -0.04 0.10 -0.04 2.12 2.06 1pyxA1 VAL 37 HG13 -0.11 -0.02 -0.21 -0.04 0.97 0.58 1pyxA1 VAL 37 HG23 -0.05 0.06 -0.13 -0.04 0.95 0.79 1pyxA1 THR 38 H -0.37 0.65 0.31 -0.55 8.28 8.32 1pyxA1 THR 38 HA -0.24 0.16 0.98 -0.75 4.39 4.54 1pyxA1 THR 38 HB -1.23 -0.03 0.11 -0.04 4.32 3.13 1pyxA1 THR 38 HG23 -0.28 0.00 -0.17 -0.04 1.22 0.74 1pyxA1 THR 39 H -0.21 0.22 0.19 -0.55 8.28 7.93 1pyxA1 THR 39 HA -0.24 0.37 1.20 -0.75 4.39 4.96 1pyxA1 THR 39 HB -0.13 -0.02 0.09 -0.04 4.32 4.22 1pyxA1 THR 39 HG23 -0.12 -0.01 -0.17 -0.04 1.22 0.87 1pyxA1 VAL 40 H -0.24 0.65 0.37 -0.55 8.24 8.46 1pyxA1 VAL 40 HA -0.23 0.16 0.79 -0.75 4.13 4.10 1pyxA1 VAL 40 HB -0.75 0.04 0.00 -0.04 2.12 1.37 1pyxA1 VAL 40 HG13 -0.44 -0.00 -0.31 -0.04 0.97 0.18 1pyxA1 VAL 40 HG23 -0.65 0.02 -0.21 -0.04 0.95 0.07 1pyxA1 VAL 41 H -0.17 0.22 0.17 -0.55 8.24 7.91 1pyxA1 VAL 41 HA -0.15 0.30 1.04 -0.75 4.13 4.56 1pyxA1 VAL 41 HB -0.05 -0.04 0.16 -0.04 2.12 2.15 1pyxA1 VAL 41 HG13 -0.05 0.01 -0.19 -0.04 0.97 0.69 1pyxA1 VAL 41 HG23 -0.07 -0.01 -0.12 -0.04 0.95 0.70 1pyxA1 ALA 42 H -0.19 0.87 0.33 -0.55 8.40 8.86 1pyxA1 ALA 42 HA -0.04 0.21 1.18 -0.75 4.34 4.94 1pyxA1 ALA 42 HB3 -0.10 -0.02 -0.18 -0.04 1.41 1.07 1pyxA1 THR 43 H -0.33 0.50 0.36 -0.55 8.28 8.26 1pyxA1 THR 43 HA -0.13 0.09 0.58 -0.75 4.39 4.16 1pyxA1 THR 43 HB -1.65 -0.02 0.13 -0.04 4.32 2.73 1pyxA1 THR 43 HG23 -0.06 0.07 -0.08 -0.04 1.22 1.11 1pyxA1 PRO 44 HA 0.20 0.09 0.58 -0.51 4.44 4.80 1pyxA1 PRO 44 HB2 0.07 0.19 -0.02 -0.04 2.28 2.49 1pyxA1 PRO 44 HB3 0.09 -0.02 0.16 -0.04 2.02 2.21 1pyxA1 PRO 44 HG2 0.05 0.04 0.14 -0.04 2.03 2.23 1pyxA1 PRO 44 HG3 0.11 -0.01 0.09 -0.04 2.03 2.18 1pyxA1 PRO 44 HD2 0.01 0.01 0.12 -0.04 3.68 3.78 1pyxA1 PRO 44 HD3 -0.01 0.12 0.07 -0.04 3.65 3.79 1pyxA1 GLY 45 H 0.05 0.46 0.22 -0.55 8.43 8.62 1pyxA1 GLY 45 HA2 0.25 -0.07 0.28 -0.51 4.01 3.96 1pyxA1 GLY 45 HA3 0.06 0.17 0.25 -0.51 4.01 3.98 1pyxA1 GLN 46 H 0.04 0.07 0.03 -0.55 8.47 8.06 1pyxA1 GLN 46 HA 0.05 0.24 0.81 -0.75 4.36 4.71 1pyxA1 GLN 46 HB2 0.02 -0.12 0.10 -0.04 2.15 2.11 1pyxA1 GLN 46 HB3 0.01 0.24 0.00 -0.04 2.02 2.23 1pyxA1 GLN 46 HG2 0.01 -0.07 0.05 -0.04 2.40 2.36 1pyxA1 GLN 46 HG3 0.01 -0.06 -0.05 -0.04 2.39 2.25 1pyxA1 GLN 46 HE21 -0.03 0.00 0.03 -0.04 6.97 6.94 1pyxA1 GLN 46 HE22 -0.02 -0.08 0.02 -0.04 7.69 7.57 1pyxA1 GLY 47 H 0.03 0.09 0.10 -0.55 8.43 8.11 1pyxA1 GLY 47 HA2 0.03 -0.05 0.31 -0.51 4.01 3.80 1pyxA1 GLY 47 HA3 0.03 0.13 0.55 -0.51 4.01 4.21 1pyxA1 PRO 48 HA 0.03 0.01 0.41 -0.51 4.44 4.38 1pyxA1 PRO 48 HB2 0.02 0.02 -0.02 -0.04 2.28 2.26 1pyxA1 PRO 48 HB3 0.02 0.00 0.06 -0.04 2.02 2.07 1pyxA1 PRO 48 HG2 0.02 0.03 0.08 -0.04 2.03 2.13 1pyxA1 PRO 48 HG3 0.02 0.01 0.09 -0.04 2.03 2.11 1pyxA1 PRO 48 HD2 0.03 0.16 0.22 -0.04 3.68 4.05 1pyxA1 PRO 48 HD3 0.03 0.06 0.24 -0.04 3.65 3.93 1pyxA1 ASP 49 H 0.03 0.08 0.08 -0.55 8.40 8.05 1pyxA1 ASP 49 HA 0.04 0.21 0.57 -0.75 4.63 4.70 1pyxA1 ASP 49 HB2 0.06 0.05 0.10 -0.04 2.71 2.88 1pyxA1 ASP 49 HB3 0.04 -0.06 0.22 -0.04 2.70 2.86 1pyxA1 ARG 50 H 0.02 0.53 -0.14 -0.55 8.46 8.32 1pyxA1 ARG 50 HA 0.01 0.15 0.86 -0.75 4.34 4.60 1pyxA1 ARG 50 HB2 0.02 0.03 0.09 -0.04 1.90 2.00 1pyxA1 ARG 50 HB3 0.01 0.03 0.01 -0.04 1.80 1.80 1pyxA1 ARG 50 HG2 0.02 -0.11 -0.34 -0.04 1.67 1.20 1pyxA1 ARG 50 HG3 0.01 -0.03 -0.05 -0.04 1.67 1.56 1pyxA1 ARG 50 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 1pyxA1 ARG 50 HD3 0.01 0.12 0.03 -0.04 3.22 3.34 1pyxA1 PRO 51 HA -0.05 0.22 0.39 -0.51 4.44 4.49 1pyxA1 PRO 51 HB2 -0.03 -0.04 -0.02 -0.04 2.28 2.15 1pyxA1 PRO 51 HB3 -0.04 -0.00 -0.09 -0.04 2.02 1.85 1pyxA1 PRO 51 HG2 -0.01 -0.01 0.02 -0.04 2.03 1.99 1pyxA1 PRO 51 HG3 -0.02 0.03 -0.04 -0.04 2.03 1.96 1pyxA1 PRO 51 HD2 -0.01 0.04 0.15 -0.04 3.68 3.83 1pyxA1 PRO 51 HD3 -0.00 0.38 0.13 -0.04 3.65 4.11 1pyxA1 GLN 52 H -0.11 0.79 0.41 -0.55 8.47 9.02 1pyxA1 GLN 52 HA -0.07 0.16 0.97 -0.75 4.36 4.66 1pyxA1 GLN 52 HB2 -0.27 0.03 0.08 -0.04 2.15 1.95 1pyxA1 GLN 52 HB3 -0.23 -0.00 -0.05 -0.04 2.02 1.70 1pyxA1 GLN 52 HG2 -0.01 -0.04 0.05 -0.04 2.40 2.37 1pyxA1 GLN 52 HG3 0.02 0.18 -0.04 -0.04 2.39 2.51 1pyxA1 GLN 52 HE21 0.37 -0.03 0.01 -0.04 6.97 7.28 1pyxA1 GLN 52 HE22 0.18 0.10 0.03 -0.04 7.69 7.96 1pyxA1 GLU 53 H -0.10 0.18 0.20 -0.55 8.60 8.33 1pyxA1 GLU 53 HA -0.15 0.27 0.98 -0.75 4.29 4.64 1pyxA1 GLU 53 HB2 -0.08 -0.00 0.07 -0.04 2.09 2.04 1pyxA1 GLU 53 HB3 -0.08 -0.04 0.09 -0.04 1.99 1.92 1pyxA1 GLU 53 HG2 -0.11 -0.01 -0.07 -0.04 2.34 2.12 1pyxA1 GLU 53 HG3 -0.10 0.02 -0.06 -0.04 2.34 2.17 1pyxA1 VAL 54 H -0.19 0.79 0.37 -0.55 8.24 8.65 1pyxA1 VAL 54 HA -0.11 0.14 1.00 -0.75 4.13 4.41 1pyxA1 VAL 54 HB -0.16 -0.02 -0.05 -0.04 2.12 1.84 1pyxA1 VAL 54 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.80 1pyxA1 VAL 54 HG23 -0.58 0.03 -0.36 -0.04 0.95 -0.00 1pyxA1 SER 55 H -0.03 0.15 0.19 -0.55 8.46 8.22 1pyxA1 SER 55 HA -0.21 0.58 1.19 -0.75 4.49 5.30 1pyxA1 SER 55 HB2 -0.06 -0.10 0.12 -0.04 3.95 3.88 1pyxA1 SER 55 HB3 -0.10 0.04 -0.04 -0.04 3.93 3.79 1pyxA1 TYR 56 H -0.50 0.56 0.35 -0.55 8.29 8.14 1pyxA1 TYR 56 HA -0.02 0.21 1.02 -0.75 4.56 5.02 1pyxA1 TYR 56 HB2 -0.01 0.03 -0.17 -0.04 3.06 2.87 1pyxA1 TYR 56 HB3 -0.01 -0.05 -0.36 -0.04 2.98 2.52 1pyxA1 TYR 56 HD2 -0.04 -0.00 -0.39 -0.04 7.15 6.67 1pyxA1 TYR 56 HE2 -0.10 -0.01 -0.20 -0.04 6.85 6.50 1pyxA1 THR 57 H 0.13 0.62 0.32 -0.55 8.28 8.80 1pyxA1 THR 57 HA 0.04 0.19 0.84 -0.75 4.39 4.71 1pyxA1 THR 57 HB -0.01 -0.02 -0.16 -0.04 4.32 4.08 1pyxA1 THR 57 HG23 0.01 0.03 -0.16 -0.04 1.22 1.06 1pyxA1 ASP 58 H 0.02 0.20 0.16 -0.55 8.40 8.24 1pyxA1 ASP 58 HA 0.01 0.04 0.34 -0.75 4.63 4.27 1pyxA1 ASP 58 HB2 0.00 0.06 -0.10 -0.04 2.71 2.63 1pyxA1 ASP 58 HB3 -0.01 0.02 0.15 -0.04 2.70 2.83 1pyxA1 THR 59 H 0.04 0.00 -0.11 -0.55 8.28 7.66 1pyxA1 THR 59 HA 0.04 0.44 0.67 -0.75 4.39 4.78 1pyxA1 THR 59 HB 0.00 -0.07 0.07 -0.04 4.32 4.29 1pyxA1 THR 59 HG23 -0.14 -0.02 -0.26 -0.04 1.22 0.76 1pyxA1 LYS 60 H 0.10 0.48 0.40 -0.55 8.42 8.85 1pyxA1 LYS 60 HA 0.11 0.07 0.68 -0.75 4.32 4.43 1pyxA1 LYS 60 HB2 0.04 0.01 0.08 -0.04 1.87 1.96 1pyxA1 LYS 60 HB3 0.04 0.07 -0.16 -0.04 1.79 1.69 1pyxA1 LYS 60 HG2 0.01 0.14 -0.05 -0.04 1.46 1.51 1pyxA1 LYS 60 HG3 0.03 -0.09 -0.03 -0.04 1.46 1.32 1pyxA1 LYS 60 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 1pyxA1 LYS 60 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 1pyxA1 LYS 60 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 1pyxA1 LYS 60 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 1pyxA1 VAL 61 H 0.09 0.12 0.16 -0.55 8.24 8.07 1pyxA1 VAL 61 HA -0.12 0.13 0.69 -0.75 4.13 4.08 1pyxA1 VAL 61 HB -0.01 -0.01 0.17 -0.04 2.12 2.23 1pyxA1 VAL 61 HG13 -0.12 0.01 -0.04 -0.04 0.97 0.78 1pyxA1 VAL 61 HG23 -0.08 -0.00 0.03 -0.04 0.95 0.86 1pyxA1 ILE 62 H -0.08 0.74 0.52 -0.55 8.25 8.88 1pyxA1 ILE 62 HA 0.01 0.21 0.96 -0.75 4.18 4.61 1pyxA1 ILE 62 HB 0.07 -0.01 0.12 -0.04 1.89 2.04 1pyxA1 ILE 62 HG12 0.03 0.02 -0.35 -0.04 1.49 1.15 1pyxA1 ILE 62 HG13 0.02 -0.04 -0.36 -0.04 1.21 0.79 1pyxA1 ILE 62 HG23 0.06 0.03 -0.17 -0.04 0.93 0.81 1pyxA1 ILE 62 HD13 0.19 -0.01 -0.16 -0.04 0.88 0.86 1pyxA1 GLY 63 H -0.10 0.24 0.33 -0.55 8.43 8.36 1pyxA1 GLY 63 HA2 -0.05 0.11 0.54 -0.51 4.01 4.10 1pyxA1 GLY 63 HA3 -0.05 0.06 0.33 -0.51 4.01 3.84 1pyxA1 ASN 64 H -0.06 0.28 0.21 -0.55 8.53 8.41 1pyxA1 ASN 64 HA -0.08 0.20 0.83 -0.75 4.76 4.96 1pyxA1 ASN 64 HB2 -0.04 -0.03 -0.07 -0.04 2.88 2.70 1pyxA1 ASN 64 HB3 -0.05 0.08 0.17 -0.04 2.79 2.95 1pyxA1 ASN 64 HD21 -0.04 0.06 -0.21 -0.04 7.03 6.80 1pyxA1 ASN 64 HD22 -0.04 -0.01 -0.13 -0.04 7.74 7.51 1pyxA1 GLY 65 H -0.03 0.65 0.31 -0.55 8.43 8.82 1pyxA1 GLY 65 HA2 -0.01 0.11 0.52 -0.51 4.01 4.12 1pyxA1 GLY 65 HA3 0.00 0.01 0.27 -0.51 4.01 3.79 1pyxA1 SER 66 H 0.03 0.18 0.13 -0.55 8.46 8.25 1pyxA1 SER 66 HA 0.05 0.09 0.42 -0.75 4.49 4.29 1pyxA1 SER 66 HB2 0.07 0.05 0.11 -0.04 3.95 4.13 1pyxA1 SER 66 HB3 0.03 0.01 0.14 -0.04 3.93 4.07 1pyxA1 PHE 67 H 0.14 -0.06 -0.57 -0.55 8.34 7.30 1pyxA1 PHE 67 HA 0.01 0.25 0.87 -0.75 4.62 4.99 1pyxA1 PHE 67 HB2 -0.01 -0.04 -0.17 -0.04 3.15 2.89 1pyxA1 PHE 67 HB3 -0.00 -0.02 0.12 -0.04 3.06 3.12 1pyxA1 PHE 67 HD2 -0.01 0.07 0.11 -0.04 7.28 7.41 1pyxA1 PHE 67 HE2 -0.02 0.03 0.04 -0.04 7.38 7.39 1pyxA1 PHE 67 HZ -0.04 -0.01 0.01 -0.04 7.32 7.24 1pyxA1 GLY 68 H -0.01 0.57 0.04 -0.55 8.43 8.49 1pyxA1 GLY 68 HA2 -0.06 0.26 0.64 -0.51 4.01 4.35 1pyxA1 GLY 68 HA3 -0.01 -0.04 0.25 -0.51 4.01 3.70 1pyxA1 VAL 69 H -0.07 0.44 0.28 -0.55 8.24 8.33 1pyxA1 VAL 69 HA -0.16 0.19 0.86 -0.75 4.13 4.27 1pyxA1 VAL 69 HB -0.26 -0.03 0.07 -0.04 2.12 1.86 1pyxA1 VAL 69 HG13 -0.46 0.01 0.04 -0.04 0.97 0.51 1pyxA1 VAL 69 HG23 -0.10 0.02 -0.19 -0.04 0.95 0.64 1pyxA1 VAL 70 H -0.22 0.60 0.24 -0.55 8.24 8.32 1pyxA1 VAL 70 HA -0.11 0.36 1.24 -0.75 4.13 4.87 1pyxA1 VAL 70 HB -0.06 -0.06 -0.02 -0.04 2.12 1.93 1pyxA1 VAL 70 HG13 0.01 0.03 -0.20 -0.04 0.97 0.77 1pyxA1 VAL 70 HG23 -0.05 -0.01 -0.28 -0.04 0.95 0.57 1pyxA1 TYR 71 H 0.09 0.68 0.35 -0.55 8.29 8.86 1pyxA1 TYR 71 HA -0.01 0.22 1.13 -0.75 4.56 5.15 1pyxA1 TYR 71 HB2 -0.04 -0.05 -0.02 -0.04 3.06 2.91 1pyxA1 TYR 71 HB3 -0.02 0.08 0.03 -0.04 2.98 3.02 1pyxA1 TYR 71 HD2 -0.02 0.05 -0.22 -0.04 7.15 6.92 1pyxA1 TYR 71 HE2 -0.04 -0.01 -0.12 -0.04 6.85 6.65 1pyxA1 GLN 72 H 0.11 0.63 0.44 -0.55 8.47 9.11 1pyxA1 GLN 72 HA 0.01 0.26 1.01 -0.75 4.36 4.89 1pyxA1 GLN 72 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.13 1pyxA1 GLN 72 HB3 -0.03 0.01 0.15 -0.04 2.02 2.11 1pyxA1 GLN 72 HG2 -0.19 0.06 -0.13 -0.04 2.40 2.10 1pyxA1 GLN 72 HG3 -0.50 0.00 0.10 -0.04 2.39 1.95 1pyxA1 GLN 72 HE21 -0.31 -0.01 -0.03 -0.04 6.97 6.58 1pyxA1 GLN 72 HE22 -1.39 -0.02 -0.04 -0.04 7.69 6.20 1pyxA1 ALA 73 H -0.08 0.50 0.34 -0.55 8.40 8.61 1pyxA1 ALA 73 HA -0.01 0.29 0.50 -0.75 4.34 4.36 1pyxA1 ALA 73 HB3 -0.16 -0.02 -0.25 -0.04 1.41 0.93 1pyxA1 LYS 74 H 0.04 0.72 0.21 -0.55 8.42 8.85 1pyxA1 LYS 74 HA -0.01 0.28 0.90 -0.75 4.32 4.73 1pyxA1 LYS 74 HB2 -0.02 -0.00 -0.08 -0.04 1.87 1.73 1pyxA1 LYS 74 HB3 0.02 -0.11 -0.03 -0.04 1.79 1.63 1pyxA1 LYS 74 HG2 0.01 0.04 -0.29 -0.04 1.46 1.18 1pyxA1 LYS 74 HG3 -0.02 0.13 -0.17 -0.04 1.46 1.36 1pyxA1 LYS 74 HD2 0.00 -0.07 -0.14 -0.04 1.69 1.44 1pyxA1 LYS 74 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.63 1pyxA1 LYS 74 HE2 -0.01 -0.04 -0.08 -0.04 2.99 2.82 1pyxA1 LYS 74 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1pyxA1 LEU 75 H 0.04 0.83 0.13 -0.55 8.37 8.82 1pyxA1 LEU 75 HA 0.11 0.13 0.61 -0.75 4.35 4.45 1pyxA1 LEU 75 HB2 0.05 -0.13 0.13 -0.04 1.64 1.65 1pyxA1 LEU 75 HB3 0.07 -0.10 0.05 -0.04 1.64 1.61 1pyxA1 LEU 75 HG 0.07 0.16 -0.11 -0.04 1.64 1.71 1pyxA1 LEU 75 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.92 1pyxA1 LEU 75 HD23 0.13 -0.01 -0.16 -0.04 0.89 0.81 1pyxA1 CYS 76 H 0.04 0.79 0.39 -0.55 8.50 9.17 1pyxA1 CYS 76 HA 0.01 0.09 0.29 -0.75 4.58 4.21 1pyxA1 CYS 76 HB2 -0.01 -0.07 0.11 -0.04 2.97 2.96 1pyxA1 CYS 76 HB3 -0.01 0.02 -0.05 -0.04 2.97 2.89 1pyxA1 ASP 77 H 0.01 0.04 -0.09 -0.55 8.40 7.81 1pyxA1 ASP 77 HA 0.00 0.11 0.43 -0.75 4.63 4.42 1pyxA1 ASP 77 HB2 0.01 0.06 0.07 -0.04 2.71 2.81 1pyxA1 ASP 77 HB3 0.00 0.03 0.11 -0.04 2.70 2.80 1pyxA1 SER 78 H 0.03 0.02 0.00 -0.55 8.46 7.97 1pyxA1 SER 78 HA 0.01 0.19 0.50 -0.75 4.49 4.44 1pyxA1 SER 78 HB2 0.02 0.03 0.09 -0.04 3.95 4.05 1pyxA1 SER 78 HB3 0.02 0.03 0.08 -0.04 3.93 4.02 1pyxA1 GLY 79 H 0.02 0.42 -0.34 -0.55 8.43 7.98 1pyxA1 GLY 79 HA2 0.01 0.08 0.23 -0.51 4.01 3.82 1pyxA1 GLY 79 HA3 0.01 0.08 0.49 -0.51 4.01 4.08 1pyxA1 GLU 80 H 0.02 -0.11 -0.42 -0.55 8.60 7.55 1pyxA1 GLU 80 HA 0.02 0.09 0.46 -0.75 4.29 4.11 1pyxA1 GLU 80 HB2 0.04 -0.14 0.05 -0.04 2.09 1.99 1pyxA1 GLU 80 HB3 0.04 0.17 -0.05 -0.04 1.99 2.11 1pyxA1 GLU 80 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 1pyxA1 GLU 80 HG3 0.03 0.01 -0.02 -0.04 2.34 2.32 1pyxA1 LEU 81 H 0.02 0.09 0.24 -0.55 8.37 8.18 1pyxA1 LEU 81 HA -0.07 0.32 0.87 -0.75 4.35 4.72 1pyxA1 LEU 81 HB2 -0.09 -0.06 0.12 -0.04 1.64 1.56 1pyxA1 LEU 81 HB3 -0.44 0.03 0.11 -0.04 1.64 1.30 1pyxA1 LEU 81 HG -0.07 0.03 0.04 -0.04 1.64 1.60 1pyxA1 LEU 81 HD13 -0.20 -0.01 0.00 -0.04 0.93 0.68 1pyxA1 LEU 81 HD23 -0.16 0.00 -0.09 -0.04 0.89 0.60 1pyxA1 VAL 82 H -0.05 0.56 0.44 -0.55 8.24 8.64 1pyxA1 VAL 82 HA 0.11 0.07 0.76 -0.75 4.13 4.32 1pyxA1 VAL 82 HB 0.05 0.14 0.08 -0.04 2.12 2.35 1pyxA1 VAL 82 HG13 0.06 -0.03 -0.26 -0.04 0.97 0.70 1pyxA1 VAL 82 HG23 -0.03 -0.01 -0.29 -0.04 0.95 0.58 1pyxA1 ALA 83 H 0.09 0.66 0.18 -0.55 8.40 8.78 1pyxA1 ALA 83 HA 0.10 0.36 1.09 -0.75 4.34 5.14 1pyxA1 ALA 83 HB3 0.12 -0.03 -0.02 -0.04 1.41 1.44 1pyxA1 ILE 84 H 0.08 0.66 0.26 -0.55 8.25 8.70 1pyxA1 ILE 84 HA 0.04 0.39 1.02 -0.75 4.18 4.88 1pyxA1 ILE 84 HB 0.11 -0.09 0.02 -0.04 1.89 1.89 1pyxA1 ILE 84 HG12 -0.02 0.04 -0.26 -0.04 1.49 1.21 1pyxA1 ILE 84 HG13 -0.09 -0.03 -0.59 -0.04 1.21 0.46 1pyxA1 ILE 84 HG23 0.02 -0.00 -0.37 -0.04 0.93 0.54 1pyxA1 ILE 84 HD13 -0.47 -0.01 -0.26 -0.04 0.88 0.10 1pyxA1 LYS 85 H 0.02 0.64 0.25 -0.55 8.42 8.77 1pyxA1 LYS 85 HA -0.01 0.19 0.88 -0.75 4.32 4.63 1pyxA1 LYS 85 HB2 0.01 -0.00 0.04 -0.04 1.87 1.88 1pyxA1 LYS 85 HB3 0.00 -0.05 0.19 -0.04 1.79 1.90 1pyxA1 LYS 85 HG2 0.00 0.01 -0.25 -0.04 1.46 1.18 1pyxA1 LYS 85 HG3 -0.01 0.02 -0.11 -0.04 1.46 1.31 1pyxA1 LYS 85 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.59 1pyxA1 LYS 85 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.56 1pyxA1 LYS 85 HE2 0.02 0.03 -0.12 -0.04 2.99 2.88 1pyxA1 LYS 85 HE3 0.00 0.02 -0.16 -0.04 2.99 2.81 1pyxA1 LYS 86 H -0.00 0.81 0.41 -0.55 8.42 9.08 1pyxA1 LYS 86 HA 0.01 0.32 1.07 -0.75 4.32 4.96 1pyxA1 LYS 86 HB2 0.15 -0.01 -0.09 -0.04 1.87 1.88 1pyxA1 LYS 86 HB3 0.08 -0.03 0.15 -0.04 1.79 1.95 1pyxA1 LYS 86 HG2 -0.04 -0.04 -0.28 -0.04 1.46 1.07 1pyxA1 LYS 86 HG3 0.01 0.05 -0.16 -0.04 1.46 1.32 1pyxA1 LYS 86 HD2 0.05 -0.00 -0.14 -0.04 1.69 1.55 1pyxA1 LYS 86 HD3 -0.05 -0.02 -0.12 -0.04 1.68 1.45 1pyxA1 LYS 86 HE2 -0.85 -0.01 -0.16 -0.04 2.99 1.93 1pyxA1 LYS 86 HE3 -0.17 0.00 -0.20 -0.04 2.99 2.58 1pyxA1 VAL 87 H 0.06 0.68 0.35 -0.55 8.24 8.79 1pyxA1 VAL 87 HA 0.02 0.19 1.03 -0.75 4.13 4.62 1pyxA1 VAL 87 HB 0.08 0.11 0.14 -0.04 2.12 2.41 1pyxA1 VAL 87 HG13 0.03 -0.02 -0.20 -0.04 0.97 0.75 1pyxA1 VAL 87 HG23 0.04 0.01 -0.10 -0.04 0.95 0.86 1pyxA1 LEU 88 H -0.17 0.18 0.17 -0.55 8.37 8.00 1pyxA1 LEU 88 HA -0.54 0.11 0.53 -0.75 4.35 3.70 1pyxA1 LEU 88 HB2 -0.40 -0.00 0.12 -0.04 1.64 1.32 1pyxA1 LEU 88 HB3 -0.03 -0.02 0.09 -0.04 1.64 1.63 1pyxA1 LEU 88 HG -0.21 0.05 -0.04 -0.04 1.64 1.39 1pyxA1 LEU 88 HD13 -0.78 0.01 -0.07 -0.04 0.93 0.04 1pyxA1 LEU 88 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.83 1pyxA1 GLN 89 H -0.12 0.77 0.41 -0.55 8.47 8.99 1pyxA1 GLN 89 HA 0.06 0.14 1.14 -0.75 4.36 4.94 1pyxA1 GLN 89 HB2 0.11 -0.05 -0.10 -0.04 2.15 2.07 1pyxA1 GLN 89 HB3 0.14 0.03 -0.07 -0.04 2.02 2.08 1pyxA1 GLN 89 HG2 0.22 -0.08 -0.08 -0.04 2.40 2.41 1pyxA1 GLN 89 HG3 0.15 0.13 -0.26 -0.04 2.39 2.37 1pyxA1 GLN 89 HE21 0.09 -0.11 -0.21 -0.04 6.97 6.70 1pyxA1 GLN 89 HE22 0.11 0.51 -0.11 -0.04 7.69 8.16 1pyxA1 ASP 90 H 0.04 0.16 0.08 -0.55 8.40 8.13 1pyxA1 ASP 90 HA 0.03 0.03 0.45 -0.75 4.63 4.39 1pyxA1 ASP 90 HB2 -0.06 0.06 0.12 -0.04 2.71 2.79 1pyxA1 ASP 90 HB3 0.11 -0.02 0.08 -0.04 2.70 2.82 1pyxA1 LYS 91 H 0.04 0.17 0.29 -0.55 8.42 8.37 1pyxA1 LYS 91 HA 0.02 0.10 0.39 -0.75 4.32 4.08 1pyxA1 LYS 91 HB2 0.03 -0.01 -0.01 -0.04 1.87 1.84 1pyxA1 LYS 91 HB3 0.01 0.02 0.12 -0.04 1.79 1.90 1pyxA1 LYS 91 HG2 0.02 -0.07 0.22 -0.04 1.46 1.59 1pyxA1 LYS 91 HG3 0.01 0.02 0.09 -0.04 1.46 1.53 1pyxA1 LYS 91 HD2 0.00 0.00 0.07 -0.04 1.69 1.72 1pyxA1 LYS 91 HD3 0.01 0.18 0.13 -0.04 1.68 1.96 1pyxA1 LYS 91 HE2 -0.00 -0.05 0.12 -0.04 2.99 3.01 1pyxA1 LYS 91 HE3 -0.01 -0.01 0.17 -0.04 2.99 3.09 1pyxA1 ARG 92 H 0.13 -0.11 -0.49 -0.55 8.46 7.44 1pyxA1 ARG 92 HA 0.06 0.19 0.57 -0.75 4.34 4.40 1pyxA1 ARG 92 HB2 0.35 -0.03 -0.01 -0.04 1.90 2.18 1pyxA1 ARG 92 HB3 0.16 0.03 0.12 -0.04 1.80 2.07 1pyxA1 ARG 92 HG2 0.06 0.06 -0.06 -0.04 1.67 1.69 1pyxA1 ARG 92 HG3 0.08 -0.13 -0.01 -0.04 1.67 1.57 1pyxA1 ARG 92 HD2 0.08 -0.02 0.02 -0.04 3.22 3.25 1pyxA1 ARG 92 HD3 0.13 0.03 0.01 -0.04 3.22 3.34 1pyxA1 PHE 93 H 0.23 0.60 -0.28 -0.55 8.34 8.34 1pyxA1 PHE 93 HA 0.00 0.16 0.71 -0.75 4.62 4.73 1pyxA1 PHE 93 HB2 0.01 -0.10 -0.06 -0.04 3.15 2.96 1pyxA1 PHE 93 HB3 0.01 0.08 0.11 -0.04 3.06 3.21 1pyxA1 PHE 93 HD2 0.00 -0.17 -0.38 -0.04 7.28 6.69 1pyxA1 PHE 93 HE2 -0.00 -0.02 -0.01 -0.04 7.38 7.30 1pyxA1 PHE 93 HZ -0.00 -0.01 0.00 -0.04 7.32 7.26 1pyxA1 LYS 94 H 0.15 0.15 0.15 -0.55 8.42 8.31 1pyxA1 LYS 94 HA 0.08 0.17 0.74 -0.75 4.32 4.56 1pyxA1 LYS 94 HB2 0.04 -0.01 0.08 -0.04 1.87 1.94 1pyxA1 LYS 94 HB3 0.04 0.01 -0.12 -0.04 1.79 1.67 1pyxA1 LYS 94 HG2 0.03 0.03 -0.03 -0.04 1.46 1.45 1pyxA1 LYS 94 HG3 0.02 0.02 -0.02 -0.04 1.46 1.44 1pyxA1 LYS 94 HD2 0.01 0.00 0.00 -0.04 1.69 1.67 1pyxA1 LYS 94 HD3 0.06 -0.03 0.13 -0.04 1.68 1.79 1pyxA1 LYS 94 HE2 0.06 0.02 -0.01 -0.04 2.99 3.01 1pyxA1 LYS 94 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1pyxA1 ASN 95 H 0.05 0.18 0.08 -0.55 8.53 8.30 1pyxA1 ASN 95 HA 0.04 0.13 0.66 -0.75 4.76 4.84 1pyxA1 ASN 95 HB2 0.05 0.11 0.05 -0.04 2.88 3.05 1pyxA1 ASN 95 HB3 -0.02 -0.00 0.15 -0.04 2.79 2.87 1pyxA1 ASN 95 HD21 0.03 0.03 -0.01 -0.04 7.03 7.05 1pyxA1 ASN 95 HD22 0.04 0.07 0.00 -0.04 7.74 7.82 1pyxA1 ARG 96 H 0.02 0.25 0.20 -0.55 8.46 8.38 1pyxA1 ARG 96 HA 0.00 0.09 0.36 -0.75 4.34 4.03 1pyxA1 ARG 96 HB2 0.03 0.05 0.13 -0.04 1.90 2.06 1pyxA1 ARG 96 HB3 0.01 0.01 0.12 -0.04 1.80 1.90 1pyxA1 ARG 96 HG2 0.01 0.03 -0.19 -0.04 1.67 1.48 1pyxA1 ARG 96 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 1pyxA1 ARG 96 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1pyxA1 ARG 96 HD3 0.02 0.17 0.08 -0.04 3.22 3.45 1pyxA1 GLU 97 H 0.00 0.08 -0.10 -0.55 8.60 8.04 1pyxA1 GLU 97 HA 0.04 0.23 0.34 -0.75 4.29 4.15 1pyxA1 GLU 97 HB2 0.03 0.08 -0.03 -0.04 2.09 2.12 1pyxA1 GLU 97 HB3 0.00 -0.05 -0.01 -0.04 1.99 1.89 1pyxA1 GLU 97 HG2 0.03 0.05 -0.29 -0.04 2.34 2.09 1pyxA1 GLU 97 HG3 0.11 -0.07 -0.25 -0.04 2.34 2.08 1pyxA1 LEU 98 H -0.05 0.03 -0.36 -0.55 8.37 7.43 1pyxA1 LEU 98 HA -0.14 0.05 0.33 -0.75 4.35 3.84 1pyxA1 LEU 98 HB2 -0.19 -0.06 0.01 -0.04 1.64 1.36 1pyxA1 LEU 98 HB3 -0.14 0.10 0.09 -0.04 1.64 1.64 1pyxA1 LEU 98 HG -0.37 0.08 -0.38 -0.04 1.64 0.92 1pyxA1 LEU 98 HD13 -0.69 0.01 -0.06 -0.04 0.93 0.15 1pyxA1 LEU 98 HD23 -0.59 -0.01 -0.06 -0.04 0.89 0.19 1pyxA1 GLN 99 H -0.08 0.49 -0.10 -0.55 8.47 8.23 1pyxA1 GLN 99 HA -0.10 0.06 0.33 -0.75 4.36 3.90 1pyxA1 GLN 99 HB2 -0.04 0.02 0.06 -0.04 2.15 2.15 1pyxA1 GLN 99 HB3 -0.05 0.00 -0.02 -0.04 2.02 1.92 1pyxA1 GLN 99 HG2 -0.03 0.13 -0.11 -0.04 2.40 2.36 1pyxA1 GLN 99 HG3 -0.02 -0.03 -0.08 -0.04 2.39 2.22 1pyxA1 GLN 99 HE21 -0.04 0.03 -0.04 -0.04 6.97 6.88 1pyxA1 GLN 99 HE22 -0.04 0.02 -0.00 -0.04 7.69 7.63 1pyxA1 ILE 100 H -0.07 0.51 -0.31 -0.55 8.25 7.83 1pyxA1 ILE 100 HA -0.12 0.06 0.47 -0.75 4.18 3.84 1pyxA1 ILE 100 HB -0.04 0.10 0.14 -0.04 1.89 2.04 1pyxA1 ILE 100 HG12 -0.03 -0.03 -0.08 -0.04 1.49 1.31 1pyxA1 ILE 100 HG13 -0.02 0.05 -0.03 -0.04 1.21 1.16 1pyxA1 ILE 100 HG23 -0.14 -0.02 -0.21 -0.04 0.93 0.51 1pyxA1 ILE 100 HD13 0.05 -0.03 -0.25 -0.04 0.88 0.61 1pyxA1 MET 101 H -0.15 0.57 -0.02 -0.55 8.47 8.32 1pyxA1 MET 101 HA -0.34 -0.01 0.33 -0.75 4.52 3.75 1pyxA1 MET 101 HB2 -0.12 0.07 0.11 -0.04 2.15 2.17 1pyxA1 MET 101 HB3 -0.12 -0.02 0.01 -0.04 2.03 1.86 1pyxA1 MET 101 HG2 -0.44 -0.03 -0.01 -0.04 2.63 2.12 1pyxA1 MET 101 HG3 -0.10 0.12 0.04 -0.04 2.56 2.58 1pyxA1 MET 101 HE3 -0.00 -0.01 -0.08 -0.04 2.10 1.97 1pyxA1 ARG 102 H -0.12 0.43 -0.35 -0.55 8.46 7.86 1pyxA1 ARG 102 HA -0.04 0.06 0.40 -0.75 4.34 4.00 1pyxA1 ARG 102 HB2 -0.07 0.04 0.04 -0.04 1.90 1.87 1pyxA1 ARG 102 HB3 -0.01 0.06 0.12 -0.04 1.80 1.92 1pyxA1 ARG 102 HG2 -0.05 -0.02 0.05 -0.04 1.67 1.61 1pyxA1 ARG 102 HG3 -0.16 0.33 0.05 -0.04 1.67 1.84 1pyxA1 ARG 102 HD2 -0.32 -0.16 -0.09 -0.04 3.22 2.61 1pyxA1 ARG 102 HD3 -0.07 -0.08 -0.04 -0.04 3.22 2.99 1pyxA1 LYS 103 H -0.15 0.41 -0.43 -0.55 8.42 7.69 1pyxA1 LYS 103 HA -0.11 0.09 0.65 -0.75 4.32 4.20 1pyxA1 LYS 103 HB2 -0.29 0.11 0.07 -0.04 1.87 1.71 1pyxA1 LYS 103 HB3 -0.40 -0.10 0.10 -0.04 1.79 1.35 1pyxA1 LYS 103 HG2 -0.13 -0.06 -0.02 -0.04 1.46 1.22 1pyxA1 LYS 103 HG3 -0.13 0.26 0.07 -0.04 1.46 1.62 1pyxA1 LYS 103 HD2 -0.18 -0.02 0.01 -0.04 1.69 1.46 1pyxA1 LYS 103 HD3 -0.22 -0.05 0.01 -0.04 1.68 1.38 1pyxA1 LYS 103 HE2 -0.07 -0.03 -0.01 -0.04 2.99 2.83 1pyxA1 LYS 103 HE3 -0.07 0.05 -0.04 -0.04 2.99 2.89 1pyxA1 LEU 104 H -0.13 0.38 -0.27 -0.55 8.37 7.81 1pyxA1 LEU 104 HA 0.13 0.09 0.77 -0.75 4.35 4.59 1pyxA1 LEU 104 HB2 -0.13 0.06 0.06 -0.04 1.64 1.59 1pyxA1 LEU 104 HB3 0.08 -0.11 -0.07 -0.04 1.64 1.51 1pyxA1 LEU 104 HG -0.24 0.29 -0.03 -0.04 1.64 1.61 1pyxA1 LEU 104 HD13 -0.57 -0.04 -0.15 -0.04 0.93 0.13 1pyxA1 LEU 104 HD23 -0.07 -0.00 -0.24 -0.04 0.89 0.54 1pyxA1 ASP 105 H 0.26 0.17 0.00 -0.55 8.40 8.28 1pyxA1 ASP 105 HA -0.02 0.15 0.65 -0.75 4.63 4.66 1pyxA1 ASP 105 HB2 0.04 0.12 -0.18 -0.04 2.71 2.65 1pyxA1 ASP 105 HB3 0.09 -0.04 0.15 -0.04 2.70 2.86 1pyxA1 HIS 106 H -0.07 0.39 0.05 -0.55 8.41 8.24 1pyxA1 HIS 106 HA -0.31 0.13 0.70 -0.75 4.63 4.40 1pyxA1 HIS 106 HB2 -1.25 0.08 -0.21 -0.04 3.26 1.84 1pyxA1 HIS 106 HB3 -0.33 0.00 -0.05 -0.04 3.20 2.78 1pyxA1 HIS 106 HD2 -0.54 0.03 0.03 -0.04 6.97 6.45 1pyxA1 HIS 106 HE1 -0.14 0.09 -0.13 -0.04 7.75 7.53 1pyxA1 CYS 107 H -0.65 0.20 0.11 -0.55 8.50 7.61 1pyxA1 CYS 107 HA -0.12 0.11 0.40 -0.75 4.58 4.22 1pyxA1 CYS 107 HB2 -0.14 0.02 0.11 -0.04 2.97 2.93 1pyxA1 CYS 107 HB3 -0.21 0.00 0.10 -0.04 2.97 2.82 1pyxA1 ASN 108 H 0.48 -0.02 -0.42 -0.55 8.53 8.02 1pyxA1 ASN 108 HA 0.03 0.43 1.04 -0.75 4.76 5.51 1pyxA1 ASN 108 HB2 0.20 -0.10 0.07 -0.04 2.88 3.00 1pyxA1 ASN 108 HB3 0.03 -0.00 0.21 -0.04 2.79 2.99 1pyxA1 ASN 108 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.01 1pyxA1 ASN 108 HD22 0.01 0.42 0.19 -0.04 7.74 8.31 1pyxA1 ILE 109 H 0.06 0.56 -0.28 -0.55 8.25 8.04 1pyxA1 ILE 109 HA 0.11 0.11 0.90 -0.75 4.18 4.54 1pyxA1 ILE 109 HB 0.03 -0.03 0.02 -0.04 1.89 1.87 1pyxA1 ILE 109 HG12 0.13 0.06 -0.05 -0.04 1.49 1.59 1pyxA1 ILE 109 HG13 -0.02 -0.17 -0.39 -0.04 1.21 0.59 1pyxA1 ILE 109 HG23 0.10 0.06 -0.14 -0.04 0.93 0.91 1pyxA1 ILE 109 HD13 0.15 0.01 -0.08 -0.04 0.88 0.92 1pyxA1 VAL 110 H 0.10 0.56 0.07 -0.55 8.24 8.43 1pyxA1 VAL 110 HA 0.01 -0.01 0.32 -0.75 4.13 3.70 1pyxA1 VAL 110 HB 0.03 0.03 -0.04 -0.04 2.12 2.09 1pyxA1 VAL 110 HG13 0.11 0.01 0.01 -0.04 0.97 1.06 1pyxA1 VAL 110 HG23 0.00 -0.00 -0.07 -0.04 0.95 0.84 1pyxA1 ARG 111 H -0.01 0.05 0.19 -0.55 8.46 8.14 1pyxA1 ARG 111 HA -0.03 0.20 0.63 -0.75 4.34 4.38 1pyxA1 ARG 111 HB2 -0.03 0.07 0.10 -0.04 1.90 2.00 1pyxA1 ARG 111 HB3 -0.03 -0.13 0.14 -0.04 1.80 1.74 1pyxA1 ARG 111 HG2 -0.06 0.00 -0.56 -0.04 1.67 1.01 1pyxA1 ARG 111 HG3 -0.04 0.10 -0.02 -0.04 1.67 1.66 1pyxA1 ARG 111 HD2 -0.06 0.04 -0.06 -0.04 3.22 3.10 1pyxA1 ARG 111 HD3 -0.04 -0.00 -0.02 -0.04 3.22 3.11 1pyxA1 LEU 112 H -0.04 0.29 0.16 -0.55 8.37 8.23 1pyxA1 LEU 112 HA -0.01 0.07 0.66 -0.75 4.35 4.32 1pyxA1 LEU 112 HB2 -0.02 -0.06 0.01 -0.04 1.64 1.53 1pyxA1 LEU 112 HB3 -0.02 0.12 0.10 -0.04 1.64 1.80 1pyxA1 LEU 112 HG 0.08 0.00 -0.41 -0.04 1.64 1.27 1pyxA1 LEU 112 HD13 0.06 0.01 -0.08 -0.04 0.93 0.88 1pyxA1 LEU 112 HD23 0.02 0.00 -0.14 -0.04 0.89 0.73 1pyxA1 ARG 113 H -0.07 0.66 0.39 -0.55 8.46 8.88 1pyxA1 ARG 113 HA -0.26 0.07 0.63 -0.75 4.34 4.03 1pyxA1 ARG 113 HB2 -0.32 -0.00 0.05 -0.04 1.90 1.60 1pyxA1 ARG 113 HB3 -0.95 -0.04 -0.05 -0.04 1.80 0.72 1pyxA1 ARG 113 HG2 -0.16 -0.01 -0.09 -0.04 1.67 1.36 1pyxA1 ARG 113 HG3 -0.10 0.01 -0.15 -0.04 1.67 1.39 1pyxA1 ARG 113 HD2 -0.06 -0.01 -0.15 -0.04 3.22 2.96 1pyxA1 ARG 113 HD3 -0.18 -0.02 -0.07 -0.04 3.22 2.91 1pyxA1 TYR 114 H 0.00 0.32 0.26 -0.55 8.29 8.32 1pyxA1 TYR 114 HA 0.06 0.31 0.71 -0.75 4.56 4.89 1pyxA1 TYR 114 HB2 0.12 -0.10 -0.23 -0.04 3.06 2.81 1pyxA1 TYR 114 HB3 0.00 0.07 -0.12 -0.04 2.98 2.89 1pyxA1 TYR 114 HD2 0.04 0.03 -0.19 -0.04 7.15 6.99 1pyxA1 TYR 114 HE2 0.02 -0.00 -0.11 -0.04 6.85 6.72 1pyxA1 PHE 115 H -0.06 0.61 0.29 -0.55 8.34 8.62 1pyxA1 PHE 115 HA -0.01 0.33 0.94 -0.75 4.62 5.12 1pyxA1 PHE 115 HB2 -0.15 -0.04 0.08 -0.04 3.15 3.00 1pyxA1 PHE 115 HB3 -0.02 -0.00 -0.14 -0.04 3.06 2.85 1pyxA1 PHE 115 HD2 -0.10 -0.02 -0.25 -0.04 7.28 6.86 1pyxA1 PHE 115 HE2 0.13 0.11 -0.10 -0.04 7.38 7.48 1pyxA1 PHE 115 HZ 0.09 0.00 -0.06 -0.04 7.32 7.31 1pyxA1 PHE 116 H -0.27 0.49 0.39 -0.55 8.34 8.40 1pyxA1 PHE 116 HA -0.06 0.09 0.65 -0.75 4.62 4.56 1pyxA1 PHE 116 HB2 0.02 0.12 0.19 -0.04 3.15 3.44 1pyxA1 PHE 116 HB3 -0.05 0.00 -0.15 -0.04 3.06 2.82 1pyxA1 PHE 116 HD2 0.06 0.12 -0.37 -0.04 7.28 7.04 1pyxA1 PHE 116 HE2 0.07 -0.01 -0.25 -0.04 7.38 7.14 1pyxA1 PHE 116 HZ 0.12 -0.02 -0.22 -0.04 7.32 7.16 1pyxA1 TYR 117 H 0.45 0.19 0.25 -0.55 8.29 8.62 1pyxA1 TYR 117 HA 0.08 0.38 1.21 -0.75 4.56 5.48 1pyxA1 TYR 117 HB2 0.14 -0.03 0.12 -0.04 3.06 3.24 1pyxA1 TYR 117 HB3 0.11 0.05 0.11 -0.04 2.98 3.22 1pyxA1 TYR 117 HD2 0.12 0.03 -0.08 -0.04 7.15 7.18 1pyxA1 TYR 117 HE2 0.20 0.01 -0.08 -0.04 6.85 6.93 1pyxA1 SER 118 H 0.26 0.58 0.40 -0.55 8.46 9.15 1pyxA1 SER 118 HA 0.22 0.13 0.61 -0.75 4.49 4.71 1pyxA1 SER 118 HB2 0.19 -0.01 0.10 -0.04 3.95 4.19 1pyxA1 SER 118 HB3 0.41 0.06 -0.20 -0.04 3.93 4.16 1pyxA1 SER 119 H 0.14 0.31 0.09 -0.55 8.46 8.45 1pyxA1 SER 119 HA 0.33 0.15 0.58 -0.75 4.49 4.79 1pyxA1 SER 119 HB2 0.13 0.20 -1.82 -0.04 3.95 2.41 1pyxA1 SER 119 HB3 0.15 0.04 -0.33 -0.04 3.93 3.74 1pyxA1 GLU 125 HA -0.04 -0.09 0.29 -0.75 4.29 3.70 1pyxA1 GLU 125 HB2 0.07 -0.04 0.09 -0.04 2.09 2.17 1pyxA1 GLU 125 HB3 -0.12 -0.00 -0.06 -0.04 1.99 1.76 1pyxA1 GLU 125 HG2 0.02 0.00 0.04 -0.04 2.34 2.36 1pyxA1 GLU 125 HG3 0.01 0.00 0.00 -0.04 2.34 2.31 1pyxA1 VAL 126 H -0.07 0.13 0.19 -0.55 8.24 7.94 1pyxA1 VAL 126 HA 0.11 0.28 1.04 -0.75 4.13 4.80 1pyxA1 VAL 126 HB 0.02 0.02 0.15 -0.04 2.12 2.26 1pyxA1 VAL 126 HG13 0.16 -0.00 -0.13 -0.04 0.97 0.96 1pyxA1 VAL 126 HG23 0.03 -0.00 -0.11 -0.04 0.95 0.83 1pyxA1 TYR 127 H 0.30 0.89 0.42 -0.55 8.29 9.34 1pyxA1 TYR 127 HA 0.05 0.14 1.18 -0.75 4.56 5.18 1pyxA1 TYR 127 HB2 0.04 -0.05 -0.07 -0.04 3.06 2.94 1pyxA1 TYR 127 HB3 -0.01 0.05 -0.14 -0.04 2.98 2.84 1pyxA1 TYR 127 HD2 0.00 0.02 -0.34 -0.04 7.15 6.78 1pyxA1 TYR 127 HE2 -0.05 0.01 -0.14 -0.04 6.85 6.64 1pyxA1 LEU 128 H 0.09 0.70 0.34 -0.55 8.37 8.95 1pyxA1 LEU 128 HA -0.31 0.17 0.85 -0.75 4.35 4.31 1pyxA1 LEU 128 HB2 0.02 -0.00 0.01 -0.04 1.64 1.62 1pyxA1 LEU 128 HB3 0.00 0.03 0.12 -0.04 1.64 1.76 1pyxA1 LEU 128 HG -0.13 -0.00 -0.32 -0.04 1.64 1.14 1pyxA1 LEU 128 HD13 -0.38 0.02 -0.05 -0.04 0.93 0.48 1pyxA1 LEU 128 HD23 -0.06 -0.02 -0.05 -0.04 0.89 0.71 1pyxA1 ASN 129 H -0.46 0.67 0.35 -0.55 8.53 8.54 1pyxA1 ASN 129 HA -0.19 0.32 1.06 -0.75 4.76 5.19 1pyxA1 ASN 129 HB2 -1.85 -0.03 0.06 -0.04 2.88 1.02 1pyxA1 ASN 129 HB3 -0.55 -0.02 -0.18 -0.04 2.79 2.00 1pyxA1 ASN 129 HD21 -0.04 -0.03 -0.22 -0.04 7.03 6.71 1pyxA1 ASN 129 HD22 -0.09 -0.00 -0.23 -0.04 7.74 7.38 1pyxA1 LEU 130 H -0.07 0.66 0.27 -0.55 8.37 8.68 1pyxA1 LEU 130 HA 0.03 0.21 0.95 -0.75 4.35 4.80 1pyxA1 LEU 130 HB2 0.00 -0.12 0.19 -0.04 1.64 1.66 1pyxA1 LEU 130 HB3 0.01 0.07 -0.01 -0.04 1.64 1.67 1pyxA1 LEU 130 HG -0.05 0.04 -0.10 -0.04 1.64 1.49 1pyxA1 LEU 130 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.76 1pyxA1 LEU 130 HD23 -0.08 0.02 -0.13 -0.04 0.89 0.66 1pyxA1 VAL 131 H 0.13 0.80 0.34 -0.55 8.24 8.96 1pyxA1 VAL 131 HA 0.07 0.23 0.86 -0.75 4.13 4.54 1pyxA1 VAL 131 HB 0.26 -0.16 0.17 -0.04 2.12 2.35 1pyxA1 VAL 131 HG13 0.16 0.01 -0.15 -0.04 0.97 0.95 1pyxA1 VAL 131 HG23 0.32 0.01 -0.23 -0.04 0.95 1.01 1pyxA1 LEU 132 H 0.05 0.80 0.41 -0.55 8.37 9.07 1pyxA1 LEU 132 HA 0.00 0.27 1.12 -0.75 4.35 4.99 1pyxA1 LEU 132 HB2 0.04 -0.03 -0.02 -0.04 1.64 1.59 1pyxA1 LEU 132 HB3 0.02 0.03 0.02 -0.04 1.64 1.68 1pyxA1 LEU 132 HG 0.03 0.04 -0.37 -0.04 1.64 1.31 1pyxA1 LEU 132 HD13 0.04 -0.04 -0.10 -0.04 0.93 0.79 1pyxA1 LEU 132 HD23 0.02 0.01 -0.24 -0.04 0.89 0.64 1pyxA1 ASP 133 H -0.00 0.35 0.25 -0.55 8.40 8.45 1pyxA1 ASP 133 HA 0.03 0.08 0.57 -0.75 4.63 4.55 1pyxA1 ASP 133 HB2 -0.01 -0.11 0.13 -0.04 2.71 2.68 1pyxA1 ASP 133 HB3 0.01 0.11 -0.03 -0.04 2.70 2.75 1pyxA1 TYR 134 H 0.15 0.24 0.17 -0.55 8.29 8.30 1pyxA1 TYR 134 HA -0.00 0.09 0.52 -0.75 4.56 4.41 1pyxA1 TYR 134 HB2 0.00 -0.07 -0.42 -0.04 3.06 2.53 1pyxA1 TYR 134 HB3 0.00 0.04 -0.09 -0.04 2.98 2.89 1pyxA1 TYR 134 HD2 -0.00 -0.02 -0.19 -0.04 7.15 6.90 1pyxA1 TYR 134 HE2 -0.00 -0.01 -0.10 -0.04 6.85 6.70 1pyxA1 VAL 135 H -0.56 0.27 0.08 -0.55 8.24 7.48 1pyxA1 VAL 135 HA -0.27 0.17 0.74 -0.75 4.13 4.01 1pyxA1 VAL 135 HB -0.20 -0.01 0.01 -0.04 2.12 1.88 1pyxA1 VAL 135 HG13 -0.13 0.01 -0.29 -0.04 0.97 0.52 1pyxA1 VAL 135 HG23 -0.10 0.04 -0.37 -0.04 0.95 0.48 1pyxA1 PRO 136 HA -0.22 0.07 0.45 -0.51 4.44 4.22 1pyxA1 PRO 136 HB2 -0.04 0.02 0.09 -0.04 2.28 2.30 1pyxA1 PRO 136 HB3 0.04 0.02 0.12 -0.04 2.02 2.16 1pyxA1 PRO 136 HG2 -0.02 -0.05 0.16 -0.04 2.03 2.07 1pyxA1 PRO 136 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 1pyxA1 PRO 136 HD2 -0.14 0.22 0.20 -0.04 3.68 3.92 1pyxA1 PRO 136 HD3 -0.17 0.18 0.22 -0.04 3.65 3.84 1pyxA1 GLU 137 H -0.14 0.44 0.10 -0.55 8.60 8.45 1pyxA1 GLU 137 HA -0.06 0.26 1.12 -0.75 4.29 4.85 1pyxA1 GLU 137 HB2 -0.09 0.12 -0.01 -0.04 2.09 2.07 1pyxA1 GLU 137 HB3 -0.07 -0.07 0.11 -0.04 1.99 1.92 1pyxA1 GLU 137 HG2 -0.04 -0.04 -0.39 -0.04 2.34 1.82 1pyxA1 GLU 137 HG3 -0.05 -0.03 -0.07 -0.04 2.34 2.15 1pyxA1 THR 138 H -0.04 0.15 0.25 -0.55 8.28 8.10 1pyxA1 THR 138 HA -0.09 0.40 1.01 -0.75 4.39 4.95 1pyxA1 THR 138 HB -0.00 0.10 0.16 -0.04 4.32 4.54 1pyxA1 THR 138 HG23 -0.04 0.04 -0.13 -0.04 1.22 1.05 1pyxA1 VAL 139 H -0.11 0.78 0.31 -0.55 8.24 8.67 1pyxA1 VAL 139 HA -0.17 0.05 0.41 -0.75 4.13 3.67 1pyxA1 VAL 139 HB -0.09 0.06 0.20 -0.04 2.12 2.25 1pyxA1 VAL 139 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.78 1pyxA1 VAL 139 HG23 -0.30 0.04 -0.05 -0.04 0.95 0.59 1pyxA1 TYR 140 H 0.09 0.26 -0.32 -0.55 8.29 7.76 1pyxA1 TYR 140 HA 0.00 0.11 0.30 -0.75 4.56 4.22 1pyxA1 TYR 140 HB2 -0.04 -0.14 -0.36 -0.04 3.06 2.49 1pyxA1 TYR 140 HB3 -0.03 -0.02 -0.05 -0.04 2.98 2.84 1pyxA1 TYR 140 HD2 0.02 -0.03 -0.11 -0.04 7.15 6.99 1pyxA1 TYR 140 HE2 0.04 0.03 -0.06 -0.04 6.85 6.82 1pyxA1 ARG 141 H 0.13 0.08 -0.13 -0.55 8.46 7.99 1pyxA1 ARG 141 HA -0.09 0.08 0.40 -0.75 4.34 3.97 1pyxA1 ARG 141 HB2 0.03 -0.08 0.19 -0.04 1.90 2.00 1pyxA1 ARG 141 HB3 0.02 0.06 -0.01 -0.04 1.80 1.83 1pyxA1 ARG 141 HG2 0.11 0.03 0.04 -0.04 1.67 1.82 1pyxA1 ARG 141 HG3 0.19 -0.06 0.06 -0.04 1.67 1.82 1pyxA1 ARG 141 HD2 0.06 0.04 0.04 -0.04 3.22 3.33 1pyxA1 ARG 141 HD3 0.03 -0.00 0.09 -0.04 3.22 3.30 1pyxA1 VAL 142 H -0.01 0.46 -0.14 -0.55 8.24 8.00 1pyxA1 VAL 142 HA 0.11 0.03 0.40 -0.75 4.13 3.91 1pyxA1 VAL 142 HB -0.01 0.07 0.12 -0.04 2.12 2.26 1pyxA1 VAL 142 HG13 0.12 0.00 -0.12 -0.04 0.97 0.93 1pyxA1 VAL 142 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.87 1pyxA1 ALA 143 H 0.00 0.63 -0.15 -0.55 8.40 8.33 1pyxA1 ALA 143 HA 0.08 -0.01 0.37 -0.75 4.34 4.03 1pyxA1 ALA 143 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1pyxA1 ARG 144 H -0.16 0.58 -0.16 -0.55 8.46 8.16 1pyxA1 ARG 144 HA -0.09 0.05 0.43 -0.75 4.34 3.98 1pyxA1 ARG 144 HB2 -0.51 -0.00 0.08 -0.04 1.90 1.43 1pyxA1 ARG 144 HB3 -0.19 0.06 0.13 -0.04 1.80 1.76 1pyxA1 ARG 144 HG2 -0.05 0.00 -0.11 -0.04 1.67 1.47 1pyxA1 ARG 144 HG3 -0.10 -0.00 0.04 -0.04 1.67 1.57 1pyxA1 ARG 144 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.14 1pyxA1 ARG 144 HD3 -0.14 -0.04 -0.03 -0.04 3.22 2.96 1pyxA1 HIS 145 H 0.11 0.53 -0.18 -0.55 8.41 8.32 1pyxA1 HIS 145 HA -0.05 0.01 0.42 -0.75 4.63 4.25 1pyxA1 HIS 145 HB2 -0.05 -0.05 0.09 -0.04 3.26 3.21 1pyxA1 HIS 145 HB3 -0.01 0.15 0.19 -0.04 3.20 3.49 1pyxA1 HIS 145 HD2 -0.85 0.00 -0.15 -0.04 6.97 5.92 1pyxA1 HIS 145 HE1 -0.12 -0.01 -0.03 -0.04 7.75 7.54 1pyxA1 TYR 146 H 0.29 0.45 -0.11 -0.55 8.29 8.37 1pyxA1 TYR 146 HA -0.19 0.01 0.37 -0.75 4.56 4.00 1pyxA1 TYR 146 HB2 0.01 0.10 0.07 -0.04 3.06 3.20 1pyxA1 TYR 146 HB3 -0.01 0.04 -0.46 -0.04 2.98 2.51 1pyxA1 TYR 146 HD2 0.07 0.22 -0.19 -0.04 7.15 7.21 1pyxA1 TYR 146 HE2 0.06 -0.01 -0.05 -0.04 6.85 6.80 1pyxA1 SER 147 H 0.06 0.51 -0.13 -0.55 8.46 8.36 1pyxA1 SER 147 HA 0.03 0.20 0.49 -0.75 4.49 4.46 1pyxA1 SER 147 HB2 0.03 0.04 0.18 -0.04 3.95 4.15 1pyxA1 SER 147 HB3 -0.01 -0.06 0.20 -0.04 3.93 4.02 1pyxA1 ARG 148 H -0.06 0.55 -0.10 -0.55 8.46 8.30 1pyxA1 ARG 148 HA -0.03 0.12 0.68 -0.75 4.34 4.35 1pyxA1 ARG 148 HB2 -0.03 -0.08 0.16 -0.04 1.90 1.91 1pyxA1 ARG 148 HB3 -0.03 -0.03 0.12 -0.04 1.80 1.82 1pyxA1 ARG 148 HG2 -0.08 0.27 0.17 -0.04 1.67 1.99 1pyxA1 ARG 148 HG3 -0.09 -0.02 -0.14 -0.04 1.67 1.38 1pyxA1 ARG 148 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.07 1pyxA1 ARG 148 HD3 -0.01 -0.06 -0.00 -0.04 3.22 3.10 1pyxA1 ALA 149 H -0.14 0.28 -0.61 -0.55 8.40 7.37 1pyxA1 ALA 149 HA -0.11 0.09 0.74 -0.75 4.34 4.30 1pyxA1 ALA 149 HB3 -0.32 -0.02 0.13 -0.04 1.41 1.16 1pyxA1 LYS 150 H -0.04 0.29 -0.49 -0.55 8.42 7.62 1pyxA1 LYS 150 HA -0.01 0.11 0.33 -0.75 4.32 4.00 1pyxA1 LYS 150 HB2 -0.02 0.21 0.08 -0.04 1.87 2.10 1pyxA1 LYS 150 HB3 -0.00 -0.07 0.21 -0.04 1.79 1.88 1pyxA1 LYS 150 HG2 -0.02 0.01 -0.33 -0.04 1.46 1.08 1pyxA1 LYS 150 HG3 -0.01 -0.08 -0.07 -0.04 1.46 1.26 1pyxA1 LYS 150 HD2 -0.00 -0.04 0.05 -0.04 1.69 1.66 1pyxA1 LYS 150 HD3 -0.01 0.15 0.05 -0.04 1.68 1.83 1pyxA1 LYS 150 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1pyxA1 LYS 150 HE3 -0.01 -0.07 -0.00 -0.04 2.99 2.87 1pyxA1 GLN 151 H -0.01 0.37 -0.26 -0.55 8.47 8.03 1pyxA1 GLN 151 HA 0.06 0.14 0.78 -0.75 4.36 4.58 1pyxA1 GLN 151 HB2 0.09 -0.05 -0.02 -0.04 2.15 2.14 1pyxA1 GLN 151 HB3 0.17 -0.07 0.11 -0.04 2.02 2.19 1pyxA1 GLN 151 HG2 0.03 -0.05 -0.03 -0.04 2.40 2.31 1pyxA1 GLN 151 HG3 -0.01 0.16 -0.29 -0.04 2.39 2.21 1pyxA1 GLN 151 HE21 -0.09 -0.10 0.02 -0.04 6.97 6.75 1pyxA1 GLN 151 HE22 -0.06 0.20 0.04 -0.04 7.69 7.84 1pyxA1 THR 152 H 0.15 0.29 0.15 -0.55 8.28 8.32 1pyxA1 THR 152 HA 0.07 0.11 0.54 -0.75 4.39 4.35 1pyxA1 THR 152 HB -0.00 0.09 0.02 -0.04 4.32 4.38 1pyxA1 THR 152 HG23 0.04 0.05 -0.18 -0.04 1.22 1.08 1pyxA1 LEU 153 H -0.28 0.14 0.08 -0.55 8.37 7.77 1pyxA1 LEU 153 HA -0.57 0.09 0.43 -0.75 4.35 3.55 1pyxA1 LEU 153 HB2 -0.35 -0.00 0.08 -0.04 1.64 1.33 1pyxA1 LEU 153 HB3 -1.14 -0.01 0.05 -0.04 1.64 0.50 1pyxA1 LEU 153 HG -0.08 0.00 -0.18 -0.04 1.64 1.34 1pyxA1 LEU 153 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1pyxA1 LEU 153 HD23 -0.12 -0.00 0.06 -0.04 0.89 0.79 1pyxA1 PRO 154 HA 0.01 0.11 0.52 -0.51 4.44 4.57 1pyxA1 PRO 154 HB2 -0.06 -0.12 0.14 -0.04 2.28 2.20 1pyxA1 PRO 154 HB3 -0.03 0.06 0.17 -0.04 2.02 2.18 1pyxA1 PRO 154 HG2 0.27 0.04 0.13 -0.04 2.03 2.43 1pyxA1 PRO 154 HG3 0.13 0.12 0.14 -0.04 2.03 2.38 1pyxA1 PRO 154 HD2 0.25 0.05 0.23 -0.04 3.68 4.17 1pyxA1 PRO 154 HD3 0.15 0.21 0.24 -0.04 3.65 4.21 1pyxA1 VAL 155 H -0.03 0.23 0.23 -0.55 8.24 8.12 1pyxA1 VAL 155 HA 0.00 0.11 0.40 -0.75 4.13 3.89 1pyxA1 VAL 155 HB -0.03 -0.01 0.13 -0.04 2.12 2.18 1pyxA1 VAL 155 HG13 0.08 -0.00 0.00 -0.04 0.97 1.01 1pyxA1 VAL 155 HG23 0.00 0.05 0.12 -0.04 0.95 1.08 1pyxA1 ILE 156 H -0.16 0.08 -0.37 -0.55 8.25 7.25 1pyxA1 ILE 156 HA -0.21 0.09 0.38 -0.75 4.18 3.69 1pyxA1 ILE 156 HB -0.21 0.02 0.08 -0.04 1.89 1.73 1pyxA1 ILE 156 HG12 -0.27 0.12 0.00 -0.04 1.49 1.31 1pyxA1 ILE 156 HG13 -0.39 -0.01 -0.17 -0.04 1.21 0.60 1pyxA1 ILE 156 HG23 -0.55 -0.01 -0.02 -0.04 0.93 0.31 1pyxA1 ILE 156 HD13 -0.18 0.00 0.02 -0.04 0.88 0.68 1pyxA1 TYR 157 H -0.25 0.43 -0.27 -0.55 8.29 7.65 1pyxA1 TYR 157 HA -0.47 0.09 0.51 -0.75 4.56 3.94 1pyxA1 TYR 157 HB2 -0.29 0.18 0.04 -0.04 3.06 2.95 1pyxA1 TYR 157 HB3 -0.81 -0.04 -0.04 -0.04 2.98 2.05 1pyxA1 TYR 157 HD2 -0.23 0.03 0.05 -0.04 7.15 6.97 1pyxA1 TYR 157 HE2 -0.00 0.03 0.02 -0.04 6.85 6.86 1pyxA1 VAL 158 H -0.06 0.27 -0.21 -0.55 8.24 7.69 1pyxA1 VAL 158 HA 0.06 0.01 0.34 -0.75 4.13 3.79 1pyxA1 VAL 158 HB 0.14 0.10 0.11 -0.04 2.12 2.42 1pyxA1 VAL 158 HG13 0.16 -0.01 -0.10 -0.04 0.97 0.98 1pyxA1 VAL 158 HG23 0.01 0.04 -0.10 -0.04 0.95 0.85 1pyxA1 LYS 159 H -0.08 0.55 -0.26 -0.55 8.42 8.08 1pyxA1 LYS 159 HA 0.13 0.00 0.36 -0.75 4.32 4.06 1pyxA1 LYS 159 HB2 -0.18 0.14 0.16 -0.04 1.87 1.95 1pyxA1 LYS 159 HB3 -0.09 -0.02 -0.01 -0.04 1.79 1.63 1pyxA1 LYS 159 HG2 -1.63 0.01 -0.02 -0.04 1.46 -0.22 1pyxA1 LYS 159 HG3 -0.47 0.11 0.04 -0.04 1.46 1.11 1pyxA1 LYS 159 HD2 -0.27 -0.05 -0.03 -0.04 1.69 1.30 1pyxA1 LYS 159 HD3 -0.36 -0.04 0.04 -0.04 1.68 1.27 1pyxA1 LYS 159 HE2 -0.76 0.19 0.10 -0.04 2.99 2.48 1pyxA1 LYS 159 HE3 -0.28 -0.07 -0.04 -0.04 2.99 2.56 1pyxA1 LEU 160 H -0.12 0.49 -0.07 -0.55 8.37 8.12 1pyxA1 LEU 160 HA -0.00 0.04 0.38 -0.75 4.35 4.01 1pyxA1 LEU 160 HB2 -0.21 -0.01 0.20 -0.04 1.64 1.58 1pyxA1 LEU 160 HB3 0.02 0.07 0.02 -0.04 1.64 1.71 1pyxA1 LEU 160 HG -0.15 0.04 0.07 -0.04 1.64 1.57 1pyxA1 LEU 160 HD13 -0.13 -0.02 -0.05 -0.04 0.93 0.69 1pyxA1 LEU 160 HD23 -0.09 0.01 0.01 -0.04 0.89 0.78 1pyxA1 TYR 161 H -0.10 0.71 -0.13 -0.55 8.29 8.22 1pyxA1 TYR 161 HA 0.02 0.04 0.42 -0.75 4.56 4.29 1pyxA1 TYR 161 HB2 0.05 0.06 0.07 -0.04 3.06 3.20 1pyxA1 TYR 161 HB3 -0.00 -0.10 -0.05 -0.04 2.98 2.78 1pyxA1 TYR 161 HD2 0.02 -0.00 -0.16 -0.04 7.15 6.97 1pyxA1 TYR 161 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.66 1pyxA1 MET 162 H 0.25 0.63 -0.11 -0.55 8.47 8.69 1pyxA1 MET 162 HA -0.05 -0.04 0.39 -0.75 4.52 4.08 1pyxA1 MET 162 HB2 0.60 0.17 0.12 -0.04 2.15 3.00 1pyxA1 MET 162 HB3 0.44 -0.07 -0.03 -0.04 2.03 2.33 1pyxA1 MET 162 HG2 0.19 0.15 0.09 -0.04 2.63 3.02 1pyxA1 MET 162 HG3 0.19 -0.05 -0.01 -0.04 2.56 2.66 1pyxA1 MET 162 HE3 -0.27 0.02 0.01 -0.04 2.10 1.82 1pyxA1 TYR 163 H 0.23 0.64 -0.20 -0.55 8.29 8.41 1pyxA1 TYR 163 HA -0.52 -0.00 0.37 -0.75 4.56 3.66 1pyxA1 TYR 163 HB2 -0.76 0.04 0.11 -0.04 3.06 2.41 1pyxA1 TYR 163 HB3 -0.18 0.10 0.15 -0.04 2.98 3.01 1pyxA1 TYR 163 HD2 -0.51 0.01 -0.07 -0.04 7.15 6.54 1pyxA1 TYR 163 HE2 -0.08 0.09 0.03 -0.04 6.85 6.85 1pyxA1 GLN 164 H 0.12 0.55 -0.16 -0.55 8.47 8.44 1pyxA1 GLN 164 HA -0.04 0.02 0.46 -0.75 4.36 4.05 1pyxA1 GLN 164 HB2 0.07 0.10 0.18 -0.04 2.15 2.46 1pyxA1 GLN 164 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 1pyxA1 GLN 164 HG2 0.06 -0.03 0.06 -0.04 2.40 2.46 1pyxA1 GLN 164 HG3 0.15 0.12 0.12 -0.04 2.39 2.74 1pyxA1 GLN 164 HE21 0.17 0.51 0.13 -0.04 6.97 7.74 1pyxA1 GLN 164 HE22 0.17 0.32 -0.17 -0.04 7.69 7.97 1pyxA1 LEU 165 H -0.07 0.55 -0.24 -0.55 8.37 8.06 1pyxA1 LEU 165 HA -0.13 -0.01 0.44 -0.75 4.35 3.90 1pyxA1 LEU 165 HB2 -0.16 -0.01 0.06 -0.04 1.64 1.48 1pyxA1 LEU 165 HB3 -0.31 0.15 0.18 -0.04 1.64 1.62 1pyxA1 LEU 165 HG -0.44 0.01 -0.25 -0.04 1.64 0.92 1pyxA1 LEU 165 HD13 -0.20 -0.04 -0.00 -0.04 0.93 0.65 1pyxA1 LEU 165 HD23 -0.27 -0.01 -0.06 -0.04 0.89 0.51 1pyxA1 PHE 166 H -0.20 0.74 -0.10 -0.55 8.34 8.22 1pyxA1 PHE 166 HA -0.09 -0.08 0.40 -0.75 4.62 4.10 1pyxA1 PHE 166 HB2 -0.24 0.19 0.13 -0.04 3.15 3.19 1pyxA1 PHE 166 HB3 -0.11 0.03 0.05 -0.04 3.06 2.99 1pyxA1 PHE 166 HD2 0.03 -0.03 -0.11 -0.04 7.28 7.13 1pyxA1 PHE 166 HE2 0.16 -0.02 -0.10 -0.04 7.38 7.39 1pyxA1 PHE 166 HZ 0.03 0.01 -0.15 -0.04 7.32 7.17 1pyxA1 ARG 167 H -0.15 0.52 -0.28 -0.55 8.46 8.00 1pyxA1 ARG 167 HA -0.00 0.01 0.39 -0.75 4.34 3.98 1pyxA1 ARG 167 HB2 -0.08 0.14 0.18 -0.04 1.90 2.11 1pyxA1 ARG 167 HB3 0.07 -0.12 -0.04 -0.04 1.80 1.67 1pyxA1 ARG 167 HG2 -0.06 -0.07 -0.01 -0.04 1.67 1.49 1pyxA1 ARG 167 HG3 -0.65 0.20 0.02 -0.04 1.67 1.19 1pyxA1 ARG 167 HD2 -0.28 0.20 -0.03 -0.04 3.22 3.07 1pyxA1 ARG 167 HD3 -0.14 -0.01 -0.04 -0.04 3.22 2.99 1pyxA1 SER 168 H -0.11 0.64 -0.07 -0.55 8.46 8.36 1pyxA1 SER 168 HA -0.47 -0.06 0.37 -0.75 4.49 3.58 1pyxA1 SER 168 HB2 -0.03 -0.09 0.05 -0.04 3.95 3.84 1pyxA1 SER 168 HB3 -0.08 0.15 0.16 -0.04 3.93 4.12 1pyxA1 LEU 169 H -0.09 0.58 -0.21 -0.55 8.37 8.10 1pyxA1 LEU 169 HA -0.19 -0.03 0.46 -0.75 4.35 3.84 1pyxA1 LEU 169 HB2 -0.04 0.17 0.16 -0.04 1.64 1.88 1pyxA1 LEU 169 HB3 -0.29 -0.04 -0.04 -0.04 1.64 1.22 1pyxA1 LEU 169 HG -0.12 -0.10 -0.01 -0.04 1.64 1.37 1pyxA1 LEU 169 HD13 -0.08 -0.01 -0.02 -0.04 0.93 0.78 1pyxA1 LEU 169 HD23 -0.01 0.03 -0.13 -0.04 0.89 0.74 1pyxA1 ALA 170 H -0.04 0.70 -0.07 -0.55 8.40 8.45 1pyxA1 ALA 170 HA -0.00 -0.07 0.45 -0.75 4.34 3.96 1pyxA1 ALA 170 HB3 0.05 0.04 0.07 -0.04 1.41 1.53 1pyxA1 TYR 171 H 0.05 0.47 -0.34 -0.55 8.29 7.92 1pyxA1 TYR 171 HA -0.01 0.04 0.42 -0.75 4.56 4.26 1pyxA1 TYR 171 HB2 -0.15 -0.02 0.07 -0.04 3.06 2.92 1pyxA1 TYR 171 HB3 -0.25 0.12 0.15 -0.04 2.98 2.96 1pyxA1 TYR 171 HD2 0.12 -0.03 -0.10 -0.04 7.15 7.10 1pyxA1 TYR 171 HE2 0.17 -0.04 -0.04 -0.04 6.85 6.90 1pyxA1 ILE 172 H 0.16 0.59 0.06 -0.55 8.25 8.51 1pyxA1 ILE 172 HA 0.23 0.05 0.38 -0.75 4.18 4.08 1pyxA1 ILE 172 HB 0.27 -0.05 -0.04 -0.04 1.89 2.02 1pyxA1 ILE 172 HG12 0.09 0.12 0.19 -0.04 1.49 1.85 1pyxA1 ILE 172 HG13 0.30 0.17 0.02 -0.04 1.21 1.66 1pyxA1 ILE 172 HG23 0.35 0.02 -0.03 -0.04 0.93 1.23 1pyxA1 ILE 172 HD13 0.31 -0.06 -0.11 -0.04 0.88 0.97 1pyxA1 HIS 173 H 0.09 0.66 -0.13 -0.55 8.41 8.48 1pyxA1 HIS 173 HA 0.07 0.08 0.36 -0.75 4.63 4.39 1pyxA1 HIS 173 HB2 0.04 0.12 0.15 -0.04 3.26 3.53 1pyxA1 HIS 173 HB3 0.04 -0.09 0.03 -0.04 3.20 3.14 1pyxA1 HIS 173 HD2 0.12 0.33 0.10 -0.04 6.97 7.47 1pyxA1 HIS 173 HE1 0.12 -0.02 0.00 -0.04 7.75 7.80 1pyxA1 SER 174 H -0.03 0.46 -0.39 -0.55 8.46 7.95 1pyxA1 SER 174 HA -0.09 -0.02 0.38 -0.75 4.49 4.01 1pyxA1 SER 174 HB2 -0.25 -0.06 0.13 -0.04 3.95 3.73 1pyxA1 SER 174 HB3 -0.15 0.17 0.17 -0.04 3.93 4.08 1pyxA1 PHE 175 H 0.01 0.41 -0.56 -0.55 8.34 7.65 1pyxA1 PHE 175 HA -0.05 0.14 0.79 -0.75 4.62 4.75 1pyxA1 PHE 175 HB2 -0.07 0.08 0.10 -0.04 3.15 3.22 1pyxA1 PHE 175 HB3 -0.05 -0.06 0.14 -0.04 3.06 3.05 1pyxA1 PHE 175 HD2 -0.22 0.01 0.02 -0.04 7.28 7.06 1pyxA1 PHE 175 HE2 -0.80 -0.06 -0.05 -0.04 7.38 6.43 1pyxA1 PHE 175 HZ -0.12 -0.05 -0.00 -0.04 7.32 7.10 1pyxA1 GLY 176 H 0.07 0.73 -0.21 -0.55 8.43 8.47 1pyxA1 GLY 176 HA2 0.03 0.01 0.37 -0.51 4.01 3.91 1pyxA1 GLY 176 HA3 0.05 0.10 0.59 -0.51 4.01 4.23 1pyxA1 ILE 177 H 0.17 0.32 -0.26 -0.55 8.25 7.93 1pyxA1 ILE 177 HA 0.09 0.12 0.56 -0.75 4.18 4.20 1pyxA1 ILE 177 HB 0.19 0.07 0.01 -0.04 1.89 2.11 1pyxA1 ILE 177 HG12 0.05 -0.06 -0.20 -0.04 1.49 1.24 1pyxA1 ILE 177 HG13 0.11 0.10 -0.26 -0.04 1.21 1.12 1pyxA1 ILE 177 HG23 0.17 -0.04 -0.38 -0.04 0.93 0.64 1pyxA1 ILE 177 HD13 -0.06 0.00 -0.07 -0.04 0.88 0.71 1pyxA1 CYS 178 H 0.10 0.71 0.28 -0.55 8.50 9.04 1pyxA1 CYS 178 HA 0.21 0.06 0.76 -0.75 4.58 4.85 1pyxA1 CYS 178 HB2 0.04 0.03 0.00 -0.04 2.97 3.00 1pyxA1 CYS 178 HB3 0.11 0.13 0.10 -0.04 2.97 3.26 1pyxA1 HIS 179 H 0.31 0.13 0.11 -0.55 8.41 8.42 1pyxA1 HIS 179 HA 0.05 0.10 0.35 -0.75 4.63 4.38 1pyxA1 HIS 179 HB2 0.02 0.09 0.05 -0.04 3.26 3.39 1pyxA1 HIS 179 HB3 0.01 -0.12 0.09 -0.04 3.20 3.15 1pyxA1 HIS 179 HD2 -0.74 -0.00 -0.13 -0.04 6.97 6.05 1pyxA1 HIS 179 HE1 -0.20 0.08 -0.03 -0.04 7.75 7.57 1pyxA1 ARG 180 H 0.19 0.02 -0.07 -0.55 8.46 8.05 1pyxA1 ARG 180 HA 0.08 0.01 0.17 -0.75 4.34 3.85 1pyxA1 ARG 180 HB2 0.01 0.34 -0.20 -0.04 1.90 2.02 1pyxA1 ARG 180 HB3 0.02 -0.04 0.04 -0.04 1.80 1.77 1pyxA1 ARG 180 HG2 0.11 -0.11 -0.20 -0.04 1.67 1.44 1pyxA1 ARG 180 HG3 0.09 0.11 -0.59 -0.04 1.67 1.24 1pyxA1 ARG 180 HD2 0.14 -0.02 -0.09 -0.04 3.22 3.21 1pyxA1 ARG 180 HD3 0.21 -0.00 -0.13 -0.04 3.22 3.26 1pyxA1 ASP 181 H 0.54 0.04 -0.52 -0.55 8.40 7.91 1pyxA1 ASP 181 HA 0.08 0.09 0.55 -0.75 4.63 4.59 1pyxA1 ASP 181 HB2 0.02 0.07 -0.26 -0.04 2.71 2.50 1pyxA1 ASP 181 HB3 0.12 0.09 0.04 -0.04 2.70 2.91 1pyxA1 ILE 182 H 0.05 0.10 -0.06 -0.55 8.25 7.79 1pyxA1 ILE 182 HA -0.34 0.10 0.50 -0.75 4.18 3.69 1pyxA1 ILE 182 HB -0.01 0.02 0.12 -0.04 1.89 1.98 1pyxA1 ILE 182 HG12 -0.05 -0.23 0.05 -0.04 1.49 1.23 1pyxA1 ILE 182 HG13 -0.04 0.09 0.07 -0.04 1.21 1.28 1pyxA1 ILE 182 HG23 -0.16 0.03 -0.26 -0.04 0.93 0.51 1pyxA1 ILE 182 HD13 -0.54 0.03 -0.04 -0.04 0.88 0.30 1pyxA1 LYS 183 H -0.26 0.32 0.23 -0.55 8.42 8.16 1pyxA1 LYS 183 HA -0.86 0.20 0.48 -0.75 4.32 3.39 1pyxA1 LYS 183 HB2 -0.64 0.00 0.01 -0.04 1.87 1.20 1pyxA1 LYS 183 HB3 -0.37 0.11 -0.34 -0.04 1.79 1.15 1pyxA1 LYS 183 HG2 -0.16 0.23 -0.04 -0.04 1.46 1.44 1pyxA1 LYS 183 HG3 -0.20 -0.30 -0.22 -0.04 1.46 0.69 1pyxA1 LYS 183 HD2 -0.09 -0.00 -0.08 -0.04 1.69 1.47 1pyxA1 LYS 183 HD3 -0.06 -0.02 -0.11 -0.04 1.68 1.45 1pyxA1 LYS 183 HE2 -0.08 0.05 -0.08 -0.04 2.99 2.84 1pyxA1 LYS 183 HE3 -0.12 -0.03 -0.07 -0.04 2.99 2.73 1pyxA1 PRO 184 HA -0.10 0.10 0.34 -0.51 4.44 4.28 1pyxA1 PRO 184 HB2 0.21 0.00 -0.00 -0.04 2.28 2.44 1pyxA1 PRO 184 HB3 0.07 0.06 -0.14 -0.04 2.02 1.97 1pyxA1 PRO 184 HG2 0.17 0.12 -0.02 -0.04 2.03 2.26 1pyxA1 PRO 184 HG3 -0.02 0.10 -0.01 -0.04 2.03 2.06 1pyxA1 PRO 184 HD2 -0.31 0.08 0.10 -0.04 3.68 3.52 1pyxA1 PRO 184 HD3 -0.96 0.21 0.13 -0.04 3.65 2.98 1pyxA1 GLN 185 H -0.15 0.15 -0.24 -0.55 8.47 7.69 1pyxA1 GLN 185 HA -0.06 -0.00 0.47 -0.75 4.36 4.01 1pyxA1 GLN 185 HB2 -0.18 0.03 -0.02 -0.04 2.15 1.94 1pyxA1 GLN 185 HB3 -0.19 0.06 0.08 -0.04 2.02 1.93 1pyxA1 GLN 185 HG2 -0.53 0.06 0.00 -0.04 2.40 1.89 1pyxA1 GLN 185 HG3 -0.76 -0.06 -0.01 -0.04 2.39 1.52 1pyxA1 GLN 185 HE21 -0.13 0.01 -0.03 -0.04 6.97 6.77 1pyxA1 GLN 185 HE22 -0.30 0.03 -0.02 -0.04 7.69 7.36 1pyxA1 ASN 186 H -0.15 0.43 -0.32 -0.55 8.53 7.95 1pyxA1 ASN 186 HA -0.09 0.17 0.79 -0.75 4.76 4.88 1pyxA1 ASN 186 HB2 -0.17 -0.00 0.18 -0.04 2.88 2.85 1pyxA1 ASN 186 HB3 -0.11 0.13 0.24 -0.04 2.79 3.01 1pyxA1 ASN 186 HD21 -0.00 -0.13 0.03 -0.04 7.03 6.89 1pyxA1 ASN 186 HD22 0.04 0.49 0.18 -0.04 7.74 8.41 1pyxA1 LEU 187 H -0.11 0.32 -0.35 -0.55 8.37 7.67 1pyxA1 LEU 187 HA -0.13 0.21 0.89 -0.75 4.35 4.57 1pyxA1 LEU 187 HB2 -0.13 -0.12 0.24 -0.04 1.64 1.59 1pyxA1 LEU 187 HB3 -0.15 0.07 -0.01 -0.04 1.64 1.50 1pyxA1 LEU 187 HG -0.17 0.09 -0.19 -0.04 1.64 1.33 1pyxA1 LEU 187 HD13 -0.13 -0.01 -0.14 -0.04 0.93 0.61 1pyxA1 LEU 187 HD23 -0.19 0.04 -0.12 -0.04 0.89 0.58 1pyxA1 LEU 188 H -0.09 0.61 0.15 -0.55 8.37 8.50 1pyxA1 LEU 188 HA -0.11 0.23 0.76 -0.75 4.35 4.47 1pyxA1 LEU 188 HB2 -0.08 -0.02 0.06 -0.04 1.64 1.56 1pyxA1 LEU 188 HB3 -0.12 0.01 0.02 -0.04 1.64 1.51 1pyxA1 LEU 188 HG -0.06 0.02 -0.06 -0.04 1.64 1.49 1pyxA1 LEU 188 HD13 -0.06 -0.03 -0.07 -0.04 0.93 0.74 1pyxA1 LEU 188 HD23 -0.08 -0.00 -0.11 -0.04 0.89 0.66 1pyxA1 LEU 189 H -0.14 0.78 0.14 -0.55 8.37 8.61 1pyxA1 LEU 189 HA -0.15 0.39 0.98 -0.75 4.35 4.82 1pyxA1 LEU 189 HB2 -0.18 -0.14 -0.32 -0.04 1.64 0.96 1pyxA1 LEU 189 HB3 -0.20 0.02 -0.36 -0.04 1.64 1.06 1pyxA1 LEU 189 HG -0.34 -0.02 -0.51 -0.04 1.64 0.73 1pyxA1 LEU 189 HD13 -0.50 0.00 -0.28 -0.04 0.93 0.11 1pyxA1 LEU 189 HD23 -0.75 0.04 -0.21 -0.04 0.89 -0.07 1pyxA1 ASP 190 H -0.05 0.68 0.14 -0.55 8.40 8.62 1pyxA1 ASP 190 HA -0.05 0.17 0.91 -0.75 4.63 4.90 1pyxA1 ASP 190 HB2 -0.04 0.11 0.07 -0.04 2.71 2.81 1pyxA1 ASP 190 HB3 -0.01 -0.12 0.22 -0.04 2.70 2.76 1pyxA1 PRO 191 HA -0.01 0.09 0.32 -0.51 4.44 4.34 1pyxA1 PRO 191 HB2 -0.01 0.04 0.01 -0.04 2.28 2.28 1pyxA1 PRO 191 HB3 -0.03 0.06 0.03 -0.04 2.02 2.04 1pyxA1 PRO 191 HG2 -0.03 0.08 0.03 -0.04 2.03 2.08 1pyxA1 PRO 191 HG3 -0.04 0.04 -0.02 -0.04 2.03 1.97 1pyxA1 PRO 191 HD2 -0.02 0.07 0.18 -0.04 3.68 3.87 1pyxA1 PRO 191 HD3 -0.05 0.30 0.28 -0.04 3.65 4.14 1pyxA1 ASP 192 H 0.01 0.08 -0.13 -0.55 8.40 7.81 1pyxA1 ASP 192 HA 0.04 0.17 0.55 -0.75 4.63 4.63 1pyxA1 ASP 192 HB2 0.02 -0.02 0.03 -0.04 2.71 2.70 1pyxA1 ASP 192 HB3 0.02 0.06 0.03 -0.04 2.70 2.78 1pyxA1 THR 193 H 0.03 0.01 -0.15 -0.55 8.28 7.62 1pyxA1 THR 193 HA 0.03 0.27 0.77 -0.75 4.39 4.71 1pyxA1 THR 193 HB 0.01 0.06 0.07 -0.04 4.32 4.42 1pyxA1 THR 193 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.14 1pyxA1 ALA 194 H 0.08 0.31 -0.17 -0.55 8.40 8.07 1pyxA1 ALA 194 HA 0.24 0.01 0.21 -0.75 4.34 4.04 1pyxA1 ALA 194 HB3 0.18 0.07 0.01 -0.04 1.41 1.63 1pyxA1 VAL 195 H 0.04 -0.05 -0.25 -0.55 8.24 7.43 1pyxA1 VAL 195 HA 0.03 0.17 0.57 -0.75 4.13 4.16 1pyxA1 VAL 195 HB -0.01 -0.15 0.06 -0.04 2.12 1.99 1pyxA1 VAL 195 HG13 -0.02 0.01 -0.21 -0.04 0.97 0.71 1pyxA1 VAL 195 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 1pyxA1 LEU 196 H 0.02 0.23 0.18 -0.55 8.37 8.26 1pyxA1 LEU 196 HA -0.09 0.32 1.01 -0.75 4.35 4.84 1pyxA1 LEU 196 HB2 -0.05 -0.02 -0.08 -0.04 1.64 1.45 1pyxA1 LEU 196 HB3 0.02 -0.02 0.07 -0.04 1.64 1.67 1pyxA1 LEU 196 HG -0.13 0.10 -0.13 -0.04 1.64 1.43 1pyxA1 LEU 196 HD13 -0.12 0.03 -0.06 -0.04 0.93 0.73 1pyxA1 LEU 196 HD23 -0.07 -0.02 -0.47 -0.04 0.89 0.29 1pyxA1 LYS 197 H -0.08 0.70 0.13 -0.55 8.42 8.62 1pyxA1 LYS 197 HA -0.00 0.22 0.58 -0.75 4.32 4.36 1pyxA1 LYS 197 HB2 -0.04 -0.06 -0.11 -0.04 1.87 1.61 1pyxA1 LYS 197 HB3 0.00 -0.06 -0.28 -0.04 1.79 1.42 1pyxA1 LYS 197 HG2 -0.01 0.13 -0.34 -0.04 1.46 1.20 1pyxA1 LYS 197 HG3 -0.03 -0.05 -0.66 -0.04 1.46 0.68 1pyxA1 LYS 197 HD2 -0.04 -0.05 -0.23 -0.04 1.69 1.33 1pyxA1 LYS 197 HD3 -0.02 -0.06 -0.26 -0.04 1.68 1.30 1pyxA1 LYS 197 HE2 -0.03 -0.05 -0.15 -0.04 2.99 2.71 1pyxA1 LYS 197 HE3 -0.03 -0.06 -0.09 -0.04 2.99 2.77 1pyxA1 LEU 198 H 0.01 0.71 0.25 -0.55 8.37 8.80 1pyxA1 LEU 198 HA -0.09 0.11 0.68 -0.75 4.35 4.29 1pyxA1 LEU 198 HB2 -0.05 0.02 0.18 -0.04 1.64 1.75 1pyxA1 LEU 198 HB3 0.11 -0.02 0.24 -0.04 1.64 1.93 1pyxA1 LEU 198 HG -0.10 0.02 -0.17 -0.04 1.64 1.36 1pyxA1 LEU 198 HD13 -0.48 0.01 0.09 -0.04 0.93 0.51 1pyxA1 LEU 198 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 1pyxA1 CYS 199 H -0.08 0.63 0.40 -0.55 8.50 8.91 1pyxA1 CYS 199 HA 0.20 0.14 0.72 -0.75 4.58 4.89 1pyxA1 CYS 199 HB2 0.05 -0.11 0.14 -0.04 2.97 3.00 1pyxA1 CYS 199 HB3 0.01 0.06 -0.17 -0.04 2.97 2.83 1pyxA1 ASP 200 H 0.09 0.12 0.09 -0.55 8.40 8.15 1pyxA1 ASP 200 HA 0.01 -0.04 0.38 -0.75 4.63 4.23 1pyxA1 ASP 200 HB2 -0.03 0.02 -0.13 -0.04 2.71 2.53 1pyxA1 ASP 200 HB3 -0.02 0.26 0.15 -0.04 2.70 3.04 1pyxA1 PHE 201 H 0.20 0.15 0.03 -0.55 8.34 8.17 1pyxA1 PHE 201 HA -0.31 0.24 0.74 -0.75 4.62 4.53 1pyxA1 PHE 201 HB2 -0.05 0.02 0.07 -0.04 3.15 3.15 1pyxA1 PHE 201 HB3 -0.08 0.04 0.16 -0.04 3.06 3.14 1pyxA1 PHE 201 HD2 -0.02 -0.06 -0.13 -0.04 7.28 7.03 1pyxA1 PHE 201 HE2 0.10 0.04 -0.20 -0.04 7.38 7.28 1pyxA1 PHE 201 HZ 0.11 0.02 -0.17 -0.04 7.32 7.24 1pyxA1 GLY 202 H -0.07 0.12 -0.49 -0.55 8.43 7.45 1pyxA1 GLY 202 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 1pyxA1 GLY 202 HA3 -0.00 0.02 0.24 -0.51 4.01 3.75 1pyxA1 SER 203 H -0.16 0.05 -0.40 -0.55 8.46 7.41 1pyxA1 SER 203 HA -0.03 0.17 0.82 -0.75 4.49 4.71 1pyxA1 SER 203 HB2 -0.10 0.08 -0.12 -0.04 3.95 3.77 1pyxA1 SER 203 HB3 -0.03 0.00 0.02 -0.04 3.93 3.88 1pyxA1 ALA 204 H -0.10 -0.08 -0.24 -0.55 8.40 7.44 1pyxA1 ALA 204 HA -0.02 0.28 0.44 -0.75 4.34 4.29 1pyxA1 ALA 204 HB3 0.07 -0.03 0.03 -0.04 1.41 1.44 1pyxA1 LYS 205 H 0.07 0.54 0.26 -0.55 8.42 8.74 1pyxA1 LYS 205 HA 0.03 0.03 0.52 -0.75 4.32 4.15 1pyxA1 LYS 205 HB2 0.02 0.14 -0.25 -0.04 1.87 1.74 1pyxA1 LYS 205 HB3 0.03 -0.03 -0.12 -0.04 1.79 1.64 1pyxA1 LYS 205 HG2 0.01 0.18 -0.31 -0.04 1.46 1.30 1pyxA1 LYS 205 HG3 0.01 -0.07 0.05 -0.04 1.46 1.41 1pyxA1 LYS 205 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.56 1pyxA1 LYS 205 HD3 -0.01 -0.03 -0.12 -0.04 1.68 1.48 1pyxA1 LYS 205 HE2 -0.02 0.14 -0.01 -0.04 2.99 3.06 1pyxA1 LYS 205 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.90 1pyxA1 GLN 206 H 0.02 0.13 0.08 -0.55 8.47 8.15 1pyxA1 GLN 206 HA 0.04 0.18 0.51 -0.75 4.36 4.34 1pyxA1 GLN 206 HB2 0.03 0.02 -0.02 -0.04 2.15 2.14 1pyxA1 GLN 206 HB3 0.01 -0.07 0.13 -0.04 2.02 2.05 1pyxA1 GLN 206 HG2 0.01 -0.10 -0.25 -0.04 2.40 2.02 1pyxA1 GLN 206 HG3 0.02 0.18 -0.27 -0.04 2.39 2.29 1pyxA1 GLN 206 HE21 0.04 -0.04 -0.00 -0.04 6.97 6.93 1pyxA1 GLN 206 HE22 0.03 0.02 -0.04 -0.04 7.69 7.66 1pyxA1 LEU 207 H 0.01 0.58 0.36 -0.55 8.37 8.78 1pyxA1 LEU 207 HA -0.04 0.09 0.67 -0.75 4.35 4.32 1pyxA1 LEU 207 HB2 -0.03 -0.06 0.18 -0.04 1.64 1.69 1pyxA1 LEU 207 HB3 -0.07 0.06 -0.03 -0.04 1.64 1.56 1pyxA1 LEU 207 HG 0.02 0.03 0.04 -0.04 1.64 1.69 1pyxA1 LEU 207 HD13 0.03 0.01 -0.18 -0.04 0.93 0.75 1pyxA1 LEU 207 HD23 -0.04 0.02 -0.23 -0.04 0.89 0.60 1pyxA1 VAL 208 H -0.04 0.23 0.16 -0.55 8.24 8.04 1pyxA1 VAL 208 HA -0.02 0.12 0.87 -0.75 4.13 4.35 1pyxA1 VAL 208 HB -0.03 -0.02 0.13 -0.04 2.12 2.17 1pyxA1 VAL 208 HG13 -0.02 0.04 -0.11 -0.04 0.97 0.84 1pyxA1 VAL 208 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 1pyxA1 ARG 209 H -0.02 0.13 0.13 -0.55 8.46 8.15 1pyxA1 ARG 209 HA -0.04 0.07 0.39 -0.75 4.34 4.01 1pyxA1 ARG 209 HB2 -0.02 0.02 0.16 -0.04 1.90 2.02 1pyxA1 ARG 209 HB3 -0.02 -0.00 0.06 -0.04 1.80 1.80 1pyxA1 ARG 209 HG2 -0.02 -0.01 0.04 -0.04 1.67 1.63 1pyxA1 ARG 209 HG3 -0.02 0.02 0.06 -0.04 1.67 1.68 1pyxA1 ARG 209 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 1pyxA1 ARG 209 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1pyxA1 GLY 210 H -0.04 0.15 0.17 -0.55 8.43 8.16 1pyxA1 GLY 210 HA2 -0.03 -0.03 0.37 -0.51 4.01 3.81 1pyxA1 GLY 210 HA3 -0.02 0.10 0.60 -0.51 4.01 4.17 1pyxA1 GLU 211 H -0.05 0.47 -0.44 -0.55 8.60 8.04 1pyxA1 GLU 211 HA -0.04 0.13 0.86 -0.75 4.29 4.49 1pyxA1 GLU 211 HB2 -0.05 0.17 0.16 -0.04 2.09 2.33 1pyxA1 GLU 211 HB3 -0.05 0.07 0.04 -0.04 1.99 2.01 1pyxA1 GLU 211 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.29 1pyxA1 GLU 211 HG3 -0.02 -0.00 -0.12 -0.04 2.34 2.15 1pyxA1 PRO 212 HA -0.11 0.32 0.76 -0.51 4.44 4.90 1pyxA1 PRO 212 HB2 -0.03 0.01 0.02 -0.04 2.28 2.23 1pyxA1 PRO 212 HB3 -0.04 -0.01 0.05 -0.04 2.02 1.99 1pyxA1 PRO 212 HG2 -0.03 -0.01 0.09 -0.04 2.03 2.04 1pyxA1 PRO 212 HG3 -0.02 -0.01 0.08 -0.04 2.03 2.04 1pyxA1 PRO 212 HD2 -0.03 0.04 0.28 -0.04 3.68 3.93 1pyxA1 PRO 212 HD3 -0.03 0.21 0.22 -0.04 3.65 4.01 1pyxA1 ASN 213 H -0.17 0.64 0.40 -0.55 8.53 8.85 1pyxA1 ASN 213 HA -0.08 0.08 0.85 -0.75 4.76 4.86 1pyxA1 ASN 213 HB2 -0.71 0.01 -0.00 -0.04 2.88 2.13 1pyxA1 ASN 213 HB3 -0.08 -0.03 0.03 -0.04 2.79 2.67 1pyxA1 ASN 213 HD21 -0.21 -0.03 -0.15 -0.04 7.03 6.60 1pyxA1 ASN 213 HD22 -0.53 0.04 -0.08 -0.04 7.74 7.13 1pyxA1 VAL 214 H -0.08 0.09 0.13 -0.55 8.24 7.84 1pyxA1 VAL 214 HA -0.09 0.08 0.48 -0.75 4.13 3.84 1pyxA1 VAL 214 HB -1.27 -0.11 0.10 -0.04 2.12 0.80 1pyxA1 VAL 214 HG13 -0.09 0.02 0.06 -0.04 0.97 0.92 1pyxA1 VAL 214 HG23 -0.39 -0.00 0.00 -0.04 0.95 0.52 1pyxA1 SER 215 H -0.04 0.11 0.22 -0.55 8.46 8.20 1pyxA1 SER 215 HA -0.01 0.20 0.86 -0.75 4.49 4.78 1pyxA1 SER 215 HB2 0.02 0.03 0.23 -0.04 3.95 4.20 1pyxA1 SER 215 HB3 0.10 0.38 0.01 -0.04 3.93 4.37 1pyxA1 TYR 216 H -0.53 -0.03 -0.14 -0.55 8.29 7.03 1pyxA1 TYR 216 HA -0.01 0.32 0.87 -0.75 4.56 4.99 1pyxA1 TYR 216 HB2 -0.00 -0.00 0.17 -0.04 3.06 3.18 1pyxA1 TYR 216 HB3 0.00 0.01 0.05 -0.04 2.98 3.00 1pyxA1 TYR 216 HD2 0.00 0.02 -0.08 -0.04 7.15 7.05 1pyxA1 TYR 216 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 1pyxA1 ILE 217 H -0.14 0.11 -0.44 -0.55 8.25 7.22 1pyxA1 ILE 217 HA 0.03 0.06 0.62 -0.75 4.18 4.14 1pyxA1 ILE 217 HB -0.02 0.07 0.07 -0.04 1.89 1.97 1pyxA1 ILE 217 HG12 -0.01 0.02 -0.04 -0.04 1.49 1.42 1pyxA1 ILE 217 HG13 -0.13 0.00 -0.09 -0.04 1.21 0.95 1pyxA1 ILE 217 HG23 -0.07 -0.01 -0.01 -0.04 0.93 0.80 1pyxA1 ILE 217 HD13 -0.20 0.00 -0.16 -0.04 0.88 0.48 1pyxA1 CYS 218 H 0.02 0.01 0.08 -0.55 8.50 8.06 1pyxA1 CYS 218 HA 0.05 -0.09 0.46 -0.75 4.58 4.24 1pyxA1 CYS 218 HB2 -0.01 -0.02 -0.36 -0.04 2.97 2.55 1pyxA1 CYS 218 HB3 0.01 0.18 0.14 -0.04 2.97 3.26 1pyxA1 SER 219 H 0.08 0.04 0.01 -0.55 8.46 8.05 1pyxA1 SER 219 HA 0.05 0.07 0.40 -0.75 4.49 4.25 1pyxA1 SER 219 HB2 0.21 0.00 -0.02 -0.04 3.95 4.10 1pyxA1 SER 219 HB3 0.09 -0.02 -0.02 -0.04 3.93 3.93 1pyxA1 ARG 220 H 0.00 0.10 0.12 -0.55 8.46 8.14 1pyxA1 ARG 220 HA 0.05 0.14 0.32 -0.75 4.34 4.10 1pyxA1 ARG 220 HB2 0.05 0.14 0.02 -0.04 1.90 2.08 1pyxA1 ARG 220 HB3 -0.02 0.06 0.11 -0.04 1.80 1.91 1pyxA1 ARG 220 HG2 -0.51 0.08 0.04 -0.04 1.67 1.24 1pyxA1 ARG 220 HG3 -0.16 -0.00 0.08 -0.04 1.67 1.54 1pyxA1 ARG 220 HD2 -0.06 0.10 -0.43 -0.04 3.22 2.79 1pyxA1 ARG 220 HD3 -1.01 0.11 0.08 -0.04 3.22 2.35 1pyxA1 TYR 221 H -0.17 0.02 -0.04 -0.55 8.29 7.54 1pyxA1 TYR 221 HA -0.07 0.28 0.34 -0.75 4.56 4.36 1pyxA1 TYR 221 HB2 -0.92 -0.05 -0.05 -0.04 3.06 1.99 1pyxA1 TYR 221 HB3 -0.44 -0.03 -0.05 -0.04 2.98 2.43 1pyxA1 TYR 221 HD2 -0.03 0.05 -0.05 -0.04 7.15 7.07 1pyxA1 TYR 221 HE2 0.03 0.05 -0.00 -0.04 6.85 6.89 1pyxA1 TYR 222 H 0.13 0.32 -0.47 -0.55 8.29 7.72 1pyxA1 TYR 222 HA 0.32 0.18 0.77 -0.75 4.56 5.08 1pyxA1 TYR 222 HB2 0.11 -0.00 -0.02 -0.04 3.06 3.11 1pyxA1 TYR 222 HB3 0.15 -0.00 0.16 -0.04 2.98 3.24 1pyxA1 TYR 222 HD2 0.08 0.04 -0.13 -0.04 7.15 7.10 1pyxA1 TYR 222 HE2 0.06 0.01 -0.15 -0.04 6.85 6.73 1pyxA1 ARG 223 H 0.18 0.43 -0.21 -0.55 8.46 8.31 1pyxA1 ARG 223 HA 0.09 -0.06 0.38 -0.75 4.34 4.00 1pyxA1 ARG 223 HB2 -0.03 -0.03 -0.06 -0.04 1.90 1.75 1pyxA1 ARG 223 HB3 -0.05 -0.02 -0.05 -0.04 1.80 1.63 1pyxA1 ARG 223 HG2 0.10 0.00 -0.38 -0.04 1.67 1.35 1pyxA1 ARG 223 HG3 0.06 0.24 -0.00 -0.04 1.67 1.93 1pyxA1 ARG 223 HD2 -0.00 0.12 -0.07 -0.04 3.22 3.23 1pyxA1 ARG 223 HD3 0.03 0.10 -0.21 -0.04 3.22 3.10 1pyxA1 ALA 224 H -0.12 0.05 0.17 -0.55 8.40 7.96 1pyxA1 ALA 224 HA -1.93 0.19 0.42 -0.75 4.34 2.27 1pyxA1 ALA 224 HB3 -0.24 0.00 0.16 -0.04 1.41 1.29 1pyxA1 PRO 225 HA -0.48 0.09 0.37 -0.51 4.44 3.91 1pyxA1 PRO 225 HB2 -0.09 0.04 0.01 -0.04 2.28 2.21 1pyxA1 PRO 225 HB3 -0.23 0.05 0.07 -0.04 2.02 1.87 1pyxA1 PRO 225 HG2 -0.55 0.10 0.05 -0.04 2.03 1.59 1pyxA1 PRO 225 HG3 -1.14 0.09 0.05 -0.04 2.03 0.99 1pyxA1 PRO 225 HD2 -0.80 0.09 0.19 -0.04 3.68 3.11 1pyxA1 PRO 225 HD3 -3.02 0.18 0.22 -0.04 3.65 0.99 1pyxA1 GLU 226 H -0.20 0.16 -0.18 -0.55 8.60 7.84 1pyxA1 GLU 226 HA 0.16 0.10 0.34 -0.75 4.29 4.14 1pyxA1 GLU 226 HB2 0.05 0.14 0.13 -0.04 2.09 2.38 1pyxA1 GLU 226 HB3 0.02 0.03 0.19 -0.04 1.99 2.19 1pyxA1 GLU 226 HG2 -0.10 -0.02 -0.09 -0.04 2.34 2.09 1pyxA1 GLU 226 HG3 0.05 -0.03 -0.01 -0.04 2.34 2.31 1pyxA1 LEU 227 H -0.20 0.25 -0.43 -0.55 8.37 7.44 1pyxA1 LEU 227 HA -0.11 0.11 0.54 -0.75 4.35 4.13 1pyxA1 LEU 227 HB2 -0.21 0.00 0.13 -0.04 1.64 1.52 1pyxA1 LEU 227 HB3 -0.14 0.10 -0.04 -0.04 1.64 1.52 1pyxA1 LEU 227 HG -0.24 0.20 0.05 -0.04 1.64 1.61 1pyxA1 LEU 227 HD13 -0.73 -0.01 -0.04 -0.04 0.93 0.10 1pyxA1 LEU 227 HD23 -0.20 -0.04 -0.01 -0.04 0.89 0.60 1pyxA1 ILE 228 H -0.22 0.32 -0.13 -0.55 8.25 7.66 1pyxA1 ILE 228 HA -0.11 0.03 0.39 -0.75 4.18 3.74 1pyxA1 ILE 228 HB -0.50 0.11 0.11 -0.04 1.89 1.57 1pyxA1 ILE 228 HG12 -0.12 -0.05 -0.04 -0.04 1.49 1.24 1pyxA1 ILE 228 HG13 -0.22 0.12 -0.12 -0.04 1.21 0.95 1pyxA1 ILE 228 HG23 -0.23 -0.03 -0.06 -0.04 0.93 0.58 1pyxA1 ILE 228 HD13 -0.21 0.00 -0.11 -0.04 0.88 0.52 1pyxA1 PHE 229 H -0.12 0.50 -0.24 -0.55 8.34 7.94 1pyxA1 PHE 229 HA 0.00 0.03 0.43 -0.75 4.62 4.33 1pyxA1 PHE 229 HB2 -0.06 0.03 -0.04 -0.04 3.15 3.04 1pyxA1 PHE 229 HB3 -0.03 -0.04 -0.00 -0.04 3.06 2.94 1pyxA1 PHE 229 HD2 -0.05 -0.03 -0.15 -0.04 7.28 7.01 1pyxA1 PHE 229 HE2 -0.03 -0.05 -0.06 -0.04 7.38 7.20 1pyxA1 PHE 229 HZ -0.31 -0.02 -0.04 -0.04 7.32 6.91 1pyxA1 GLY 230 H 0.04 0.44 -0.82 -0.55 8.43 7.55 1pyxA1 GLY 230 HA2 0.06 0.04 0.32 -0.51 4.01 3.92 1pyxA1 GLY 230 HA3 0.08 -0.03 0.46 -0.51 4.01 4.02 1pyxA1 ALA 231 H 0.09 0.68 0.03 -0.55 8.40 8.66 1pyxA1 ALA 231 HA 0.07 0.00 0.45 -0.75 4.34 4.11 1pyxA1 ALA 231 HB3 0.11 -0.02 0.05 -0.04 1.41 1.51 1pyxA1 THR 232 H 0.05 0.04 0.26 -0.55 8.28 8.08 1pyxA1 THR 232 HA 0.08 0.39 0.91 -0.75 4.39 5.01 1pyxA1 THR 232 HB 0.02 0.02 0.11 -0.04 4.32 4.43 1pyxA1 THR 232 HG23 -0.03 -0.06 0.00 -0.04 1.22 1.09 1pyxA1 ASP 233 H 0.01 0.02 0.09 -0.55 8.40 7.97 1pyxA1 ASP 233 HA -0.16 0.32 0.86 -0.75 4.63 4.89 1pyxA1 ASP 233 HB2 -0.05 -0.01 0.18 -0.04 2.71 2.79 1pyxA1 ASP 233 HB3 -0.04 0.00 0.01 -0.04 2.70 2.62 1pyxA1 TYR 234 H -0.31 0.14 -0.37 -0.55 8.29 7.20 1pyxA1 TYR 234 HA -0.01 0.11 0.57 -0.75 4.56 4.48 1pyxA1 TYR 234 HB2 -0.00 -0.07 0.04 -0.04 3.06 2.99 1pyxA1 TYR 234 HB3 -0.01 0.02 -0.06 -0.04 2.98 2.89 1pyxA1 TYR 234 HD2 -0.01 0.07 -0.38 -0.04 7.15 6.78 1pyxA1 TYR 234 HE2 -0.04 0.08 -0.25 -0.04 6.85 6.60 1pyxA1 THR 235 H 0.15 0.05 0.14 -0.55 8.28 8.07 1pyxA1 THR 235 HA 0.01 0.33 0.82 -0.75 4.39 4.80 1pyxA1 THR 235 HB 0.00 -0.09 0.20 -0.04 4.32 4.39 1pyxA1 THR 235 HG23 0.01 0.06 -0.06 -0.04 1.22 1.19 1pyxA1 SER 236 H -0.05 0.27 0.15 -0.55 8.46 8.29 1pyxA1 SER 236 HA -0.06 0.06 0.46 -0.75 4.49 4.20 1pyxA1 SER 236 HB2 -0.34 0.06 0.08 -0.04 3.95 3.72 1pyxA1 SER 236 HB3 -1.40 -0.01 0.11 -0.04 3.93 2.58 1pyxA1 SER 237 H 0.04 0.09 -0.41 -0.55 8.46 7.64 1pyxA1 SER 237 HA 0.15 0.10 0.46 -0.75 4.49 4.45 1pyxA1 SER 237 HB2 0.14 0.17 0.17 -0.04 3.95 4.38 1pyxA1 SER 237 HB3 0.09 0.05 0.06 -0.04 3.93 4.09 1pyxA1 ILE 238 H 0.11 0.41 -0.45 -0.55 8.25 7.77 1pyxA1 ILE 238 HA 0.14 0.11 0.53 -0.75 4.18 4.20 1pyxA1 ILE 238 HB -0.04 -0.03 0.09 -0.04 1.89 1.86 1pyxA1 ILE 238 HG12 0.10 0.21 0.06 -0.04 1.49 1.81 1pyxA1 ILE 238 HG13 0.08 -0.10 -0.20 -0.04 1.21 0.96 1pyxA1 ILE 238 HG23 -0.11 0.03 0.02 -0.04 0.93 0.83 1pyxA1 ILE 238 HD13 -0.23 0.02 -0.09 -0.04 0.88 0.54 1pyxA1 ASP 239 H 0.18 0.48 -0.14 -0.55 8.40 8.37 1pyxA1 ASP 239 HA 0.17 -0.01 0.45 -0.75 4.63 4.48 1pyxA1 ASP 239 HB2 0.42 0.27 0.19 -0.04 2.71 3.55 1pyxA1 ASP 239 HB3 0.20 0.00 0.05 -0.04 2.70 2.91 1pyxA1 VAL 240 H 0.25 0.20 -0.32 -0.55 8.24 7.83 1pyxA1 VAL 240 HA 0.28 0.01 0.43 -0.75 4.13 4.09 1pyxA1 VAL 240 HB 0.22 0.16 0.17 -0.04 2.12 2.63 1pyxA1 VAL 240 HG13 0.17 0.07 -0.09 -0.04 0.97 1.07 1pyxA1 VAL 240 HG23 0.24 0.02 -0.00 -0.04 0.95 1.17 1pyxA1 TRP 241 H 0.37 0.38 -0.10 -0.55 7.97 8.08 1pyxA1 TRP 241 HA 0.13 0.14 0.35 -0.75 4.62 4.49 1pyxA1 TRP 241 HB2 0.09 0.06 0.16 -0.04 3.23 3.50 1pyxA1 TRP 241 HB3 0.09 0.07 0.18 -0.04 3.23 3.52 1pyxA1 TRP 241 HD1 0.13 0.22 -0.56 -0.04 7.22 6.96 1pyxA1 TRP 241 HE1 0.17 0.12 -0.29 -0.04 10.20 10.15 1pyxA1 TRP 241 HE3 0.07 0.13 0.06 -0.04 7.59 7.81 1pyxA1 TRP 241 HZ2 -0.44 0.04 -0.07 -0.04 7.44 6.93 1pyxA1 TRP 241 HZ3 -0.08 -0.01 -0.55 -0.04 7.13 6.45 1pyxA1 TRP 241 HH2 -0.33 0.02 -0.12 -0.04 7.19 6.73 1pyxA1 SER 242 H 0.35 0.39 -0.21 -0.55 8.46 8.44 1pyxA1 SER 242 HA 0.34 0.14 0.44 -0.75 4.49 4.65 1pyxA1 SER 242 HB2 0.14 -0.00 0.16 -0.04 3.95 4.21 1pyxA1 SER 242 HB3 0.13 0.09 0.04 -0.04 3.93 4.15 1pyxA1 ALA 243 H 0.11 0.54 -0.22 -0.55 8.40 8.28 1pyxA1 ALA 243 HA -0.09 -0.06 0.33 -0.75 4.34 3.76 1pyxA1 ALA 243 HB3 -0.12 0.04 0.07 -0.04 1.41 1.36 1pyxA1 GLY 244 H 0.02 0.57 -0.34 -0.55 8.43 8.14 1pyxA1 GLY 244 HA2 -0.03 -0.04 0.41 -0.51 4.01 3.84 1pyxA1 GLY 244 HA3 -0.15 0.10 0.26 -0.51 4.01 3.72 1pyxA1 CYS 245 H -0.07 0.48 -0.21 -0.55 8.50 8.15 1pyxA1 CYS 245 HA -0.12 0.01 0.43 -0.75 4.58 4.15 1pyxA1 CYS 245 HB2 0.32 0.12 0.14 -0.04 2.97 3.51 1pyxA1 CYS 245 HB3 0.10 -0.12 0.01 -0.04 2.97 2.92 1pyxA1 VAL 246 H 0.06 0.50 -0.29 -0.55 8.24 7.95 1pyxA1 VAL 246 HA 0.14 -0.01 0.39 -0.75 4.13 3.89 1pyxA1 VAL 246 HB -0.05 0.18 0.11 -0.04 2.12 2.31 1pyxA1 VAL 246 HG13 -0.02 -0.03 -0.20 -0.04 0.97 0.68 1pyxA1 VAL 246 HG23 -0.09 0.04 -0.13 -0.04 0.95 0.73 1pyxA1 LEU 247 H -0.02 0.61 -0.06 -0.55 8.37 8.35 1pyxA1 LEU 247 HA -0.01 -0.01 0.38 -0.75 4.35 3.95 1pyxA1 LEU 247 HB2 -0.01 0.00 0.08 -0.04 1.64 1.68 1pyxA1 LEU 247 HB3 -0.07 0.12 0.19 -0.04 1.64 1.84 1pyxA1 LEU 247 HG -0.26 0.03 -0.27 -0.04 1.64 1.10 1pyxA1 LEU 247 HD13 -0.17 -0.02 -0.04 -0.04 0.93 0.65 1pyxA1 LEU 247 HD23 -0.27 0.00 -0.06 -0.04 0.89 0.53 1pyxA1 ALA 248 H -0.05 0.65 -0.07 -0.55 8.40 8.39 1pyxA1 ALA 248 HA 0.07 -0.01 0.33 -0.75 4.34 3.98 1pyxA1 ALA 248 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 1pyxA1 GLU 249 H 0.03 0.47 -0.38 -0.55 8.60 8.17 1pyxA1 GLU 249 HA 0.04 0.26 0.44 -0.75 4.29 4.27 1pyxA1 GLU 249 HB2 0.09 0.01 0.08 -0.04 2.09 2.23 1pyxA1 GLU 249 HB3 0.11 0.09 0.07 -0.04 1.99 2.22 1pyxA1 GLU 249 HG2 0.09 -0.00 -0.34 -0.04 2.34 2.04 1pyxA1 GLU 249 HG3 0.07 -0.04 -0.71 -0.04 2.34 1.61 1pyxA1 LEU 250 H 0.02 0.58 -0.12 -0.55 8.37 8.31 1pyxA1 LEU 250 HA 0.02 -0.02 0.46 -0.75 4.35 4.06 1pyxA1 LEU 250 HB2 0.02 0.19 0.21 -0.04 1.64 2.02 1pyxA1 LEU 250 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.53 1pyxA1 LEU 250 HG 0.07 -0.07 -0.01 -0.04 1.64 1.59 1pyxA1 LEU 250 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.89 1pyxA1 LEU 250 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.84 1pyxA1 LEU 251 H -0.03 0.41 -0.27 -0.55 8.37 7.94 1pyxA1 LEU 251 HA -0.07 0.03 0.54 -0.75 4.35 4.10 1pyxA1 LEU 251 HB2 -0.23 0.14 0.13 -0.04 1.64 1.64 1pyxA1 LEU 251 HB3 -0.37 -0.06 0.00 -0.04 1.64 1.17 1pyxA1 LEU 251 HG -0.23 0.12 -0.06 -0.04 1.64 1.43 1pyxA1 LEU 251 HD13 -0.78 -0.03 -0.15 -0.04 0.93 -0.07 1pyxA1 LEU 251 HD23 -0.21 -0.02 -0.04 -0.04 0.89 0.59 1pyxA1 LEU 252 H 0.10 0.50 0.04 -0.55 8.37 8.46 1pyxA1 LEU 252 HA 0.14 0.06 0.60 -0.75 4.35 4.39 1pyxA1 LEU 252 HB2 0.07 0.08 0.17 -0.04 1.64 1.92 1pyxA1 LEU 252 HB3 0.05 -0.03 -0.01 -0.04 1.64 1.60 1pyxA1 LEU 252 HG 0.48 -0.04 0.03 -0.04 1.64 2.07 1pyxA1 LEU 252 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.70 1pyxA1 LEU 252 HD23 0.02 0.00 0.02 -0.04 0.89 0.90 1pyxA1 GLY 253 H 0.04 0.57 -0.04 -0.55 8.43 8.46 1pyxA1 GLY 253 HA2 0.04 -0.03 0.30 -0.51 4.01 3.80 1pyxA1 GLY 253 HA3 0.03 0.18 0.71 -0.51 4.01 4.42 1pyxA1 GLN 254 H 0.03 0.22 -0.07 -0.55 8.47 8.10 1pyxA1 GLN 254 HA 0.03 0.04 0.48 -0.75 4.36 4.16 1pyxA1 GLN 254 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.12 1pyxA1 GLN 254 HB3 0.01 0.09 -0.10 -0.04 2.02 1.98 1pyxA1 GLN 254 HG2 0.00 0.02 -0.34 -0.04 2.40 2.04 1pyxA1 GLN 254 HG3 -0.03 0.09 -0.29 -0.04 2.39 2.12 1pyxA1 GLN 254 HE21 -0.01 -0.06 -0.06 -0.04 6.97 6.80 1pyxA1 GLN 254 HE22 0.00 0.09 -0.12 -0.04 7.69 7.62 1pyxA1 PRO 255 HA -0.03 0.01 0.42 -0.51 4.44 4.32 1pyxA1 PRO 255 HB2 -0.39 0.03 -0.05 -0.04 2.28 1.83 1pyxA1 PRO 255 HB3 -0.18 -0.01 -0.01 -0.04 2.02 1.77 1pyxA1 PRO 255 HG2 0.12 -0.01 0.03 -0.04 2.03 2.13 1pyxA1 PRO 255 HG3 0.21 0.00 0.02 -0.04 2.03 2.22 1pyxA1 PRO 255 HD2 -0.03 0.12 0.14 -0.04 3.68 3.87 1pyxA1 PRO 255 HD3 0.06 0.14 0.17 -0.04 3.65 3.98 1pyxA1 ILE 256 H -0.21 0.09 0.15 -0.55 8.25 7.72 1pyxA1 ILE 256 HA -0.24 0.22 0.63 -0.75 4.18 4.03 1pyxA1 ILE 256 HB -0.26 -0.01 0.01 -0.04 1.89 1.59 1pyxA1 ILE 256 HG12 -1.04 0.02 -0.13 -0.04 1.49 0.31 1pyxA1 ILE 256 HG13 -0.35 0.06 0.06 -0.04 1.21 0.95 1pyxA1 ILE 256 HG23 -0.96 0.00 0.01 -0.04 0.93 -0.06 1pyxA1 ILE 256 HD13 -0.19 -0.01 -0.03 -0.04 0.88 0.61 1pyxA1 PHE 257 H -0.22 0.00 -0.10 -0.55 8.34 7.47 1pyxA1 PHE 257 HA -0.07 0.29 0.95 -0.75 4.62 5.04 1pyxA1 PHE 257 HB2 0.06 0.08 0.17 -0.04 3.15 3.42 1pyxA1 PHE 257 HB3 0.05 0.02 0.11 -0.04 3.06 3.20 1pyxA1 PHE 257 HD2 0.11 0.10 -0.19 -0.04 7.28 7.26 1pyxA1 PHE 257 HE2 -0.23 0.03 -0.07 -0.04 7.38 7.08 1pyxA1 PHE 257 HZ -0.00 0.01 -0.04 -0.04 7.32 7.25 1pyxA1 PRO 258 HA -0.90 0.00 0.41 -0.51 4.44 3.45 1pyxA1 PRO 258 HB2 -0.27 -0.07 -0.02 -0.04 2.28 1.89 1pyxA1 PRO 258 HB3 -0.56 0.01 -0.00 -0.04 2.02 1.43 1pyxA1 PRO 258 HG2 -0.10 -0.02 -0.12 -0.04 2.03 1.75 1pyxA1 PRO 258 HG3 -0.14 0.10 -0.07 -0.04 2.03 1.87 1pyxA1 PRO 258 HD2 -0.05 0.29 -0.17 -0.04 3.68 3.71 1pyxA1 PRO 258 HD3 -0.20 0.22 -0.59 -0.04 3.65 3.04 1pyxA1 GLY 259 H 0.03 0.09 0.02 -0.55 8.43 8.02 1pyxA1 GLY 259 HA2 0.03 -0.04 0.30 -0.51 4.01 3.79 1pyxA1 GLY 259 HA3 0.05 0.18 0.49 -0.51 4.01 4.22 1pyxA1 ASP 260 H 0.05 0.12 0.14 -0.55 8.40 8.17 1pyxA1 ASP 260 HA 0.09 0.15 0.63 -0.75 4.63 4.75 1pyxA1 ASP 260 HB2 0.04 -0.03 0.10 -0.04 2.71 2.78 1pyxA1 ASP 260 HB3 0.04 0.03 0.05 -0.04 2.70 2.78 1pyxA1 SER 261 H 0.04 0.02 -0.01 -0.55 8.46 7.97 1pyxA1 SER 261 HA 0.03 0.32 0.89 -0.75 4.49 4.98 1pyxA1 SER 261 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 1pyxA1 SER 261 HB3 0.02 0.09 -0.03 -0.04 3.93 3.97 1pyxA1 GLY 262 H 0.02 0.23 0.14 -0.55 8.43 8.27 1pyxA1 GLY 262 HA2 -0.01 0.17 0.39 -0.51 4.01 4.05 1pyxA1 GLY 262 HA3 -0.01 0.17 0.32 -0.51 4.01 3.99 1pyxA1 VAL 263 H 0.04 0.06 -0.15 -0.55 8.24 7.64 1pyxA1 VAL 263 HA 0.21 0.13 0.33 -0.75 4.13 4.05 1pyxA1 VAL 263 HB 0.03 -0.08 0.02 -0.04 2.12 2.05 1pyxA1 VAL 263 HG13 -0.03 0.03 -0.11 -0.04 0.97 0.82 1pyxA1 VAL 263 HG23 0.05 0.02 0.03 -0.04 0.95 1.00 1pyxA1 ASP 264 H 0.04 0.01 -0.31 -0.55 8.40 7.59 1pyxA1 ASP 264 HA 0.05 0.08 0.42 -0.75 4.63 4.42 1pyxA1 ASP 264 HB2 0.04 -0.02 0.12 -0.04 2.71 2.81 1pyxA1 ASP 264 HB3 0.03 0.12 0.06 -0.04 2.70 2.87 1pyxA1 GLN 265 H 0.03 0.35 -0.25 -0.55 8.47 8.07 1pyxA1 GLN 265 HA 0.05 0.23 0.31 -0.75 4.36 4.19 1pyxA1 GLN 265 HB2 -0.01 0.04 0.12 -0.04 2.15 2.25 1pyxA1 GLN 265 HB3 0.01 0.04 -0.06 -0.04 2.02 1.96 1pyxA1 GLN 265 HG2 0.11 0.21 -0.17 -0.04 2.40 2.52 1pyxA1 GLN 265 HG3 0.08 -0.15 -0.23 -0.04 2.39 2.05 1pyxA1 GLN 265 HE21 0.07 -0.10 -0.27 -0.04 6.97 6.64 1pyxA1 GLN 265 HE22 0.10 0.14 -0.40 -0.04 7.69 7.49 1pyxA1 LEU 266 H -0.02 0.56 -0.12 -0.55 8.37 8.25 1pyxA1 LEU 266 HA -0.16 0.02 0.37 -0.75 4.35 3.82 1pyxA1 LEU 266 HB2 -0.02 0.08 0.15 -0.04 1.64 1.80 1pyxA1 LEU 266 HB3 -0.28 -0.01 -0.07 -0.04 1.64 1.24 1pyxA1 LEU 266 HG -0.42 -0.02 -0.02 -0.04 1.64 1.14 1pyxA1 LEU 266 HD13 -0.45 -0.00 -0.01 -0.04 0.93 0.43 1pyxA1 LEU 266 HD23 -0.42 0.00 -0.12 -0.04 0.89 0.31 1pyxA1 VAL 267 H 0.12 0.46 -0.25 -0.55 8.24 8.02 1pyxA1 VAL 267 HA 0.15 0.01 0.41 -0.75 4.13 3.95 1pyxA1 VAL 267 HB 0.07 0.13 0.18 -0.04 2.12 2.46 1pyxA1 VAL 267 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 1pyxA1 VAL 267 HG23 0.18 0.04 0.03 -0.04 0.95 1.16 1pyxA1 GLU 268 H 0.04 0.56 -0.09 -0.55 8.60 8.57 1pyxA1 GLU 268 HA 0.05 -0.01 0.43 -0.75 4.29 4.00 1pyxA1 GLU 268 HB2 0.14 0.09 0.14 -0.04 2.09 2.42 1pyxA1 GLU 268 HB3 0.19 0.08 0.10 -0.04 1.99 2.32 1pyxA1 GLU 268 HG2 0.04 0.16 0.09 -0.04 2.34 2.59 1pyxA1 GLU 268 HG3 0.03 0.15 -0.02 -0.04 2.34 2.45 1pyxA1 ILE 269 H -0.10 0.60 -0.17 -0.55 8.25 8.03 1pyxA1 ILE 269 HA -0.70 0.03 0.40 -0.75 4.18 3.17 1pyxA1 ILE 269 HB -0.18 0.07 0.16 -0.04 1.89 1.90 1pyxA1 ILE 269 HG12 -1.47 -0.05 -0.01 -0.04 1.49 -0.08 1pyxA1 ILE 269 HG13 -0.47 0.22 0.04 -0.04 1.21 0.97 1pyxA1 ILE 269 HG23 -0.17 -0.02 -0.13 -0.04 0.93 0.56 1pyxA1 ILE 269 HD13 -0.25 -0.03 -0.11 -0.04 0.88 0.45 1pyxA1 ILE 270 H 0.00 0.67 -0.12 -0.55 8.25 8.25 1pyxA1 ILE 270 HA 0.13 0.10 0.28 -0.75 4.18 3.94 1pyxA1 ILE 270 HB 0.09 0.10 0.15 -0.04 1.89 2.19 1pyxA1 ILE 270 HG12 0.16 0.02 -0.05 -0.04 1.49 1.57 1pyxA1 ILE 270 HG13 0.08 0.04 0.04 -0.04 1.21 1.34 1pyxA1 ILE 270 HG23 0.11 -0.02 -0.26 -0.04 0.93 0.72 1pyxA1 ILE 270 HD13 0.09 -0.03 -0.09 -0.04 0.88 0.81 1pyxA1 LYS 271 H 0.02 0.61 -0.21 -0.55 8.42 8.28 1pyxA1 LYS 271 HA -0.03 -0.03 0.27 -0.75 4.32 3.78 1pyxA1 LYS 271 HB2 -0.02 0.15 0.10 -0.04 1.87 2.06 1pyxA1 LYS 271 HB3 -0.10 -0.05 0.05 -0.04 1.79 1.64 1pyxA1 LYS 271 HG2 -0.03 -0.09 -0.00 -0.04 1.46 1.30 1pyxA1 LYS 271 HG3 0.01 0.18 -0.02 -0.04 1.46 1.59 1pyxA1 LYS 271 HD2 -0.05 0.06 -0.01 -0.04 1.69 1.64 1pyxA1 LYS 271 HD3 -0.07 -0.05 -0.01 -0.04 1.68 1.51 1pyxA1 LYS 271 HE2 -0.02 -0.07 -0.05 -0.04 2.99 2.82 1pyxA1 LYS 271 HE3 0.00 0.00 -0.15 -0.04 2.99 2.81 1pyxA1 VAL 272 H -0.03 0.33 -0.64 -0.55 8.24 7.35 1pyxA1 VAL 272 HA -0.19 0.13 0.96 -0.75 4.13 4.28 1pyxA1 VAL 272 HB 0.03 0.09 0.17 -0.04 2.12 2.36 1pyxA1 VAL 272 HG13 -0.92 -0.03 -0.13 -0.04 0.97 -0.15 1pyxA1 VAL 272 HG23 -0.08 0.01 -0.04 -0.04 0.95 0.79 1pyxA1 LEU 273 H -0.09 0.71 0.24 -0.55 8.37 8.69 1pyxA1 LEU 273 HA -0.17 0.06 0.64 -0.75 4.35 4.12 1pyxA1 LEU 273 HB2 -0.15 0.10 0.01 -0.04 1.64 1.57 1pyxA1 LEU 273 HB3 -0.13 -0.13 0.09 -0.04 1.64 1.42 1pyxA1 LEU 273 HG -0.09 0.06 0.06 -0.04 1.64 1.63 1pyxA1 LEU 273 HD13 -0.41 -0.05 -0.09 -0.04 0.93 0.34 1pyxA1 LEU 273 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.90 1pyxA1 GLY 274 H 0.03 0.46 -0.15 -0.55 8.43 8.22 1pyxA1 GLY 274 HA2 0.05 0.13 -0.02 -0.51 4.01 3.66 1pyxA1 GLY 274 HA3 0.07 -0.02 0.57 -0.51 4.01 4.12 1pyxA1 THR 275 H 0.08 0.48 0.23 -0.55 8.28 8.51 1pyxA1 THR 275 HA 0.10 0.07 0.42 -0.75 4.39 4.22 1pyxA1 THR 275 HB 0.06 -0.07 0.07 -0.04 4.32 4.33 1pyxA1 THR 275 HG23 0.16 0.05 -0.07 -0.04 1.22 1.32 1pyxA1 PRO 276 HA -0.48 -0.00 0.42 -0.51 4.44 3.87 1pyxA1 PRO 276 HB2 -0.64 0.04 -0.05 -0.04 2.28 1.58 1pyxA1 PRO 276 HB3 -1.01 -0.05 -0.02 -0.04 2.02 0.90 1pyxA1 PRO 276 HG2 -0.65 0.02 0.02 -0.04 2.03 1.38 1pyxA1 PRO 276 HG3 -1.21 0.08 0.04 -0.04 2.03 0.89 1pyxA1 PRO 276 HD2 -0.23 0.07 0.14 -0.04 3.68 3.62 1pyxA1 PRO 276 HD3 -0.04 0.16 0.21 -0.04 3.65 3.93 1pyxA1 THR 277 H -0.14 0.03 0.17 -0.55 8.28 7.79 1pyxA1 THR 277 HA -0.07 0.21 0.46 -0.75 4.39 4.23 1pyxA1 THR 277 HB -0.04 -0.04 0.18 -0.04 4.32 4.38 1pyxA1 THR 277 HG23 -0.00 0.05 0.08 -0.04 1.22 1.31 1pyxA1 ARG 278 H -0.06 0.17 0.16 -0.55 8.46 8.17 1pyxA1 ARG 278 HA -0.12 0.18 0.37 -0.75 4.34 4.02 1pyxA1 ARG 278 HB2 -0.04 0.07 0.15 -0.04 1.90 2.03 1pyxA1 ARG 278 HB3 -0.05 -0.10 0.15 -0.04 1.80 1.76 1pyxA1 ARG 278 HG2 -0.06 0.00 -0.22 -0.04 1.67 1.35 1pyxA1 ARG 278 HG3 -0.05 0.07 0.02 -0.04 1.67 1.66 1pyxA1 ARG 278 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 1pyxA1 ARG 278 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 1pyxA1 GLU 279 H -0.06 0.08 -0.09 -0.55 8.60 7.98 1pyxA1 GLU 279 HA -0.06 0.13 0.38 -0.75 4.29 3.98 1pyxA1 GLU 279 HB2 -0.03 -0.00 0.10 -0.04 2.09 2.11 1pyxA1 GLU 279 HB3 -0.03 -0.00 -0.01 -0.04 1.99 1.90 1pyxA1 GLU 279 HG2 -0.03 0.01 -0.00 -0.04 2.34 2.28 1pyxA1 GLU 279 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 1pyxA1 GLN 280 H -0.10 0.03 -0.35 -0.55 8.47 7.51 1pyxA1 GLN 280 HA -0.05 0.03 0.37 -0.75 4.36 3.95 1pyxA1 GLN 280 HB2 -0.21 0.06 0.10 -0.04 2.15 2.07 1pyxA1 GLN 280 HB3 -0.16 0.05 -0.02 -0.04 2.02 1.85 1pyxA1 GLN 280 HG2 0.05 -0.01 0.03 -0.04 2.40 2.43 1pyxA1 GLN 280 HG3 -0.01 -0.06 0.04 -0.04 2.39 2.31 1pyxA1 GLN 280 HE21 0.23 0.15 0.05 -0.04 6.97 7.36 1pyxA1 GLN 280 HE22 0.16 -0.06 0.05 -0.04 7.69 7.80 1pyxA1 ILE 281 H -0.25 0.51 -0.33 -0.55 8.25 7.63 1pyxA1 ILE 281 HA -0.44 0.02 0.40 -0.75 4.18 3.40 1pyxA1 ILE 281 HB -0.29 0.16 0.11 -0.04 1.89 1.83 1pyxA1 ILE 281 HG12 -0.75 -0.07 -0.04 -0.04 1.49 0.58 1pyxA1 ILE 281 HG13 -0.48 0.17 -0.14 -0.04 1.21 0.72 1pyxA1 ILE 281 HG23 -0.47 0.01 -0.12 -0.04 0.93 0.30 1pyxA1 ILE 281 HD13 -0.84 -0.00 -0.06 -0.04 0.88 -0.06 1pyxA1 ARG 282 H -0.15 0.27 -0.31 -0.55 8.46 7.72 1pyxA1 ARG 282 HA -0.12 0.12 0.42 -0.75 4.34 4.00 1pyxA1 ARG 282 HB2 -0.09 -0.01 0.10 -0.04 1.90 1.86 1pyxA1 ARG 282 HB3 -0.07 0.10 0.12 -0.04 1.80 1.91 1pyxA1 ARG 282 HG2 -0.05 0.01 -0.05 -0.04 1.67 1.53 1pyxA1 ARG 282 HG3 -0.06 0.01 0.04 -0.04 1.67 1.62 1pyxA1 ARG 282 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.08 1pyxA1 ARG 282 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1pyxA1 GLU 283 H -0.09 0.29 -0.28 -0.55 8.60 7.98 1pyxA1 GLU 283 HA -0.03 0.04 0.45 -0.75 4.29 4.00 1pyxA1 GLU 283 HB2 -0.01 0.12 0.10 -0.04 2.09 2.26 1pyxA1 GLU 283 HB3 0.01 -0.12 0.07 -0.04 1.99 1.91 1pyxA1 GLU 283 HG2 -0.04 0.27 0.05 -0.04 2.34 2.58 1pyxA1 GLU 283 HG3 -0.01 -0.14 -0.05 -0.04 2.34 2.10 1pyxA1 MET 284 H -0.10 0.39 -0.13 -0.55 8.47 8.08 1pyxA1 MET 284 HA 0.01 -0.05 0.52 -0.75 4.52 4.24 1pyxA1 MET 284 HB2 -0.17 0.14 0.03 -0.04 2.15 2.12 1pyxA1 MET 284 HB3 0.11 -0.15 -0.05 -0.04 2.03 1.91 1pyxA1 MET 284 HG2 0.03 0.08 0.03 -0.04 2.63 2.73 1pyxA1 MET 284 HG3 -0.06 0.31 0.07 -0.04 2.56 2.83 1pyxA1 MET 284 HE3 -0.34 -0.01 -0.17 -0.04 2.10 1.54 1pyxA1 ASN 285 H -0.15 0.40 -0.27 -0.55 8.53 7.97 1pyxA1 ASN 285 HA -0.10 0.09 0.33 -0.75 4.76 4.32 1pyxA1 ASN 285 HB2 -0.02 0.04 -0.52 -0.04 2.88 2.33 1pyxA1 ASN 285 HB3 -0.01 0.03 0.42 -0.04 2.79 3.19 1pyxA1 ASN 285 HD21 -0.01 -0.06 0.03 -0.04 7.03 6.94 1pyxA1 ASN 285 HD22 0.00 -0.12 0.10 -0.04 7.74 7.68 1pyxA1 PRO 286 HA -0.01 -0.01 0.16 -0.51 4.44 4.07 1pyxA1 PRO 286 HB2 -0.02 0.02 -0.16 -0.04 2.28 2.08 1pyxA1 PRO 286 HB3 0.05 0.08 0.07 -0.04 2.02 2.17 1pyxA1 PRO 286 HG2 0.10 0.00 -0.48 -0.04 2.03 1.61 1pyxA1 PRO 286 HG3 0.05 0.03 -0.32 -0.04 2.03 1.75 1pyxA1 PRO 286 HD2 0.00 0.34 -0.08 -0.04 3.68 3.90 1pyxA1 PRO 286 HD3 0.02 -0.05 0.20 -0.04 3.65 3.77 1pyxA1 PHE 291 HA 0.22 -0.09 0.21 -0.75 4.62 4.20 1pyxA1 PHE 291 HB2 -0.05 0.03 0.06 -0.04 3.15 3.15 1pyxA1 PHE 291 HB3 0.00 -0.01 0.11 -0.04 3.06 3.11 1pyxA1 PHE 291 HD2 0.10 0.01 -0.04 -0.04 7.28 7.30 1pyxA1 PHE 291 HE2 -0.27 0.04 -0.05 -0.04 7.38 7.07 1pyxA1 PHE 291 HZ -0.36 0.05 -0.04 -0.04 7.32 6.92 1pyxA1 LYS 292 H -0.11 0.11 -0.02 -0.55 8.42 7.84 1pyxA1 LYS 292 HA -0.08 0.26 0.96 -0.75 4.32 4.71 1pyxA1 LYS 292 HB2 -0.19 -0.04 0.18 -0.04 1.87 1.78 1pyxA1 LYS 292 HB3 -0.12 -0.02 0.11 -0.04 1.79 1.72 1pyxA1 LYS 292 HG2 -0.01 0.05 -0.33 -0.04 1.46 1.12 1pyxA1 LYS 292 HG3 -0.05 -0.04 -0.03 -0.04 1.46 1.30 1pyxA1 LYS 292 HD2 -0.04 -0.05 -0.02 -0.04 1.69 1.54 1pyxA1 LYS 292 HD3 -0.01 0.07 -0.05 -0.04 1.68 1.64 1pyxA1 LYS 292 HE2 0.01 0.07 -0.08 -0.04 2.99 2.95 1pyxA1 LYS 292 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1pyxA1 PHE 293 H -0.36 0.25 -0.20 -0.55 8.34 7.48 1pyxA1 PHE 293 HA -0.22 0.20 0.95 -0.75 4.62 4.79 1pyxA1 PHE 293 HB2 -0.57 -0.01 -0.00 -0.04 3.15 2.53 1pyxA1 PHE 293 HB3 -0.11 0.10 -0.04 -0.04 3.06 2.98 1pyxA1 PHE 293 HD2 -0.78 -0.05 -0.17 -0.04 7.28 6.24 1pyxA1 PHE 293 HE2 -0.09 0.03 -0.04 -0.04 7.38 7.24 1pyxA1 PHE 293 HZ -0.03 -0.07 -0.04 -0.04 7.32 7.14 1pyxA1 PRO 294 HA 0.02 -0.01 0.36 -0.51 4.44 4.30 1pyxA1 PRO 294 HB2 0.03 0.03 -0.04 -0.04 2.28 2.25 1pyxA1 PRO 294 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 1pyxA1 PRO 294 HG2 -0.04 0.03 0.05 -0.04 2.03 2.02 1pyxA1 PRO 294 HG3 -0.05 0.03 0.04 -0.04 2.03 2.01 1pyxA1 PRO 294 HD2 0.02 0.10 0.16 -0.04 3.68 3.92 1pyxA1 PRO 294 HD3 -0.17 0.21 0.24 -0.04 3.65 3.89 1pyxA1 GLN 295 H 0.04 0.08 0.13 -0.55 8.47 8.17 1pyxA1 GLN 295 HA 0.09 0.12 0.64 -0.75 4.36 4.46 1pyxA1 GLN 295 HB2 0.04 -0.04 0.16 -0.04 2.15 2.28 1pyxA1 GLN 295 HB3 0.04 -0.03 0.07 -0.04 2.02 2.06 1pyxA1 GLN 295 HG2 0.07 0.06 0.02 -0.04 2.40 2.50 1pyxA1 GLN 295 HG3 0.06 0.01 0.00 -0.04 2.39 2.43 1pyxA1 GLN 295 HE21 0.03 -0.05 -0.07 -0.04 6.97 6.84 1pyxA1 GLN 295 HE22 0.04 0.08 -0.10 -0.04 7.69 7.67 1pyxA1 ILE 296 H 0.07 0.23 0.22 -0.55 8.25 8.22 1pyxA1 ILE 296 HA 0.03 0.11 0.84 -0.75 4.18 4.41 1pyxA1 ILE 296 HB 0.05 0.00 -0.05 -0.04 1.89 1.86 1pyxA1 ILE 296 HG12 0.02 -0.01 -0.19 -0.04 1.49 1.28 1pyxA1 ILE 296 HG13 0.05 -0.02 -0.54 -0.04 1.21 0.66 1pyxA1 ILE 296 HG23 0.01 0.05 -0.15 -0.04 0.93 0.80 1pyxA1 ILE 296 HD13 0.03 -0.00 -0.13 -0.04 0.88 0.74 1pyxA1 LYS 297 H 0.02 0.12 0.11 -0.55 8.42 8.12 1pyxA1 LYS 297 HA 0.03 0.06 0.68 -0.75 4.32 4.34 1pyxA1 LYS 297 HB2 0.02 -0.01 0.09 -0.04 1.87 1.94 1pyxA1 LYS 297 HB3 0.03 0.08 0.04 -0.04 1.79 1.90 1pyxA1 LYS 297 HG2 0.03 0.00 0.01 -0.04 1.46 1.46 1pyxA1 LYS 297 HG3 0.03 -0.03 -0.07 -0.04 1.46 1.34 1pyxA1 LYS 297 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 1pyxA1 LYS 297 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1pyxA1 LYS 297 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1pyxA1 LYS 297 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1pyxA1 ALA 298 H 0.03 0.03 0.11 -0.55 8.40 8.02 1pyxA1 ALA 298 HA -0.02 0.12 0.01 -0.75 4.34 3.70 1pyxA1 ALA 298 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.39 1pyxA1 HIS 299 H -0.06 0.45 0.10 -0.55 8.41 8.36 1pyxA1 HIS 299 HA -0.08 0.05 0.63 -0.75 4.63 4.48 1pyxA1 HIS 299 HB2 -0.13 0.27 0.23 -0.04 3.26 3.59 1pyxA1 HIS 299 HB3 -0.26 -0.03 0.18 -0.04 3.20 3.04 1pyxA1 HIS 299 HD2 -0.06 -0.02 0.05 -0.04 6.97 6.90 1pyxA1 HIS 299 HE1 -0.07 0.09 -0.14 -0.04 7.75 7.59 1pyxA1 PRO 300 HA -0.04 0.01 0.42 -0.51 4.44 4.31 1pyxA1 PRO 300 HB2 -0.16 -0.09 0.16 -0.04 2.28 2.15 1pyxA1 PRO 300 HB3 -0.04 -0.00 0.10 -0.04 2.02 2.04 1pyxA1 PRO 300 HG2 -0.09 0.02 0.10 -0.04 2.03 2.01 1pyxA1 PRO 300 HG3 -0.05 0.06 0.08 -0.04 2.03 2.09 1pyxA1 PRO 300 HD2 -0.50 0.08 0.17 -0.04 3.68 3.39 1pyxA1 PRO 300 HD3 -0.05 0.27 0.27 -0.04 3.65 4.10 1pyxA1 TRP 301 H 0.13 0.17 0.25 -0.55 7.97 7.97 1pyxA1 TRP 301 HA -0.09 0.16 0.36 -0.75 4.62 4.30 1pyxA1 TRP 301 HB2 0.00 -0.09 0.14 -0.04 3.23 3.25 1pyxA1 TRP 301 HB3 0.05 -0.01 -0.04 -0.04 3.23 3.19 1pyxA1 TRP 301 HD1 0.01 -0.06 0.07 -0.04 7.22 7.20 1pyxA1 TRP 301 HE1 0.01 0.06 0.06 -0.04 10.20 10.29 1pyxA1 TRP 301 HE3 -0.13 -0.06 0.05 -0.04 7.59 7.40 1pyxA1 TRP 301 HZ2 -0.01 0.14 -0.01 -0.04 7.44 7.51 1pyxA1 TRP 301 HZ3 -0.18 -0.01 -0.03 -0.04 7.13 6.86 1pyxA1 TRP 301 HH2 -0.04 -0.01 -0.06 -0.04 7.19 7.04 1pyxA1 THR 302 H 0.15 0.02 -0.34 -0.55 8.28 7.57 1pyxA1 THR 302 HA 0.18 0.05 0.37 -0.75 4.39 4.23 1pyxA1 THR 302 HB 0.04 -0.03 0.02 -0.04 4.32 4.30 1pyxA1 THR 302 HG23 0.04 0.02 -0.12 -0.04 1.22 1.12 1pyxA1 LYS 303 H -0.09 0.44 -0.19 -0.55 8.42 8.02 1pyxA1 LYS 303 HA -0.03 0.06 0.48 -0.75 4.32 4.07 1pyxA1 LYS 303 HB2 -0.18 -0.15 0.09 -0.04 1.87 1.59 1pyxA1 LYS 303 HB3 -0.59 0.13 0.00 -0.04 1.79 1.29 1pyxA1 LYS 303 HG2 -0.12 -0.05 0.02 -0.04 1.46 1.27 1pyxA1 LYS 303 HG3 -0.01 0.05 0.04 -0.04 1.46 1.50 1pyxA1 LYS 303 HD2 -0.01 0.07 0.06 -0.04 1.69 1.77 1pyxA1 LYS 303 HD3 -0.03 -0.08 0.02 -0.04 1.68 1.55 1pyxA1 LYS 303 HE2 0.02 -0.04 0.01 -0.04 2.99 2.95 1pyxA1 LYS 303 HE3 0.03 0.04 0.02 -0.04 2.99 3.05 1pyxA1 VAL 304 H -0.07 0.32 -0.47 -0.55 8.24 7.47 1pyxA1 VAL 304 HA -0.06 0.05 0.48 -0.75 4.13 3.85 1pyxA1 VAL 304 HB -0.20 0.23 0.18 -0.04 2.12 2.28 1pyxA1 VAL 304 HG13 -0.67 -0.03 -0.14 -0.04 0.97 0.10 1pyxA1 VAL 304 HG23 -0.23 -0.01 -0.10 -0.04 0.95 0.57 1pyxA1 PHE 305 H 0.07 0.18 -0.16 -0.55 8.34 7.88 1pyxA1 PHE 305 HA 0.03 0.17 0.79 -0.75 4.62 4.85 1pyxA1 PHE 305 HB2 0.02 -0.00 0.03 -0.04 3.15 3.16 1pyxA1 PHE 305 HB3 0.00 -0.03 0.05 -0.04 3.06 3.04 1pyxA1 PHE 305 HD2 0.04 0.04 -0.08 -0.04 7.28 7.24 1pyxA1 PHE 305 HE2 -0.04 0.02 0.01 -0.04 7.38 7.33 1pyxA1 PHE 305 HZ -0.01 -0.06 -0.02 -0.04 7.32 7.20 1pyxA1 ARG 306 H 0.20 0.11 0.09 -0.55 8.46 8.30 1pyxA1 ARG 306 HA 0.07 0.09 0.36 -0.75 4.34 4.10 1pyxA1 ARG 306 HB2 0.05 -0.00 0.13 -0.04 1.90 2.03 1pyxA1 ARG 306 HB3 0.07 0.05 0.14 -0.04 1.80 2.02 1pyxA1 ARG 306 HG2 0.05 -0.04 -0.03 -0.04 1.67 1.62 1pyxA1 ARG 306 HG3 0.04 0.05 -0.53 -0.04 1.67 1.20 1pyxA1 ARG 306 HD2 0.02 -0.06 -0.08 -0.04 3.22 3.06 1pyxA1 ARG 306 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 1pyxA1 PRO 307 HA 0.04 0.03 0.51 -0.51 4.44 4.51 1pyxA1 PRO 307 HB2 0.02 -0.00 0.06 -0.04 2.28 2.32 1pyxA1 PRO 307 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 1pyxA1 PRO 307 HG2 0.02 0.00 0.09 -0.04 2.03 2.11 1pyxA1 PRO 307 HG3 0.03 0.08 0.09 -0.04 2.03 2.19 1pyxA1 PRO 307 HD2 0.03 0.08 0.20 -0.04 3.68 3.96 1pyxA1 PRO 307 HD3 0.04 0.16 0.22 -0.04 3.65 4.04 1pyxA1 ARG 308 H 0.03 0.12 0.18 -0.55 8.46 8.23 1pyxA1 ARG 308 HA 0.01 -0.03 0.29 -0.75 4.34 3.86 1pyxA1 ARG 308 HB2 0.01 -0.08 -0.36 -0.04 1.90 1.43 1pyxA1 ARG 308 HB3 0.01 0.16 0.20 -0.04 1.80 2.13 1pyxA1 ARG 308 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 1pyxA1 ARG 308 HG3 0.00 -0.03 0.12 -0.04 1.67 1.72 1pyxA1 ARG 308 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 1pyxA1 ARG 308 HD3 0.00 -0.03 0.02 -0.04 3.22 3.16 1pyxA1 THR 309 H 0.03 0.29 -0.21 -0.55 8.28 7.83 1pyxA1 THR 309 HA -0.04 0.08 0.44 -0.75 4.39 4.12 1pyxA1 THR 309 HB 0.02 -0.01 0.01 -0.04 4.32 4.30 1pyxA1 THR 309 HG23 -0.33 -0.00 -0.13 -0.04 1.22 0.72 1pyxA1 PRO 310 HA -0.01 0.16 0.46 -0.51 4.44 4.54 1pyxA1 PRO 310 HB2 0.04 -0.17 0.13 -0.04 2.28 2.24 1pyxA1 PRO 310 HB3 0.05 0.03 0.12 -0.04 2.02 2.18 1pyxA1 PRO 310 HG2 0.07 0.00 0.12 -0.04 2.03 2.18 1pyxA1 PRO 310 HG3 0.01 0.12 0.11 -0.04 2.03 2.23 1pyxA1 PRO 310 HD2 -0.07 0.05 0.22 -0.04 3.68 3.83 1pyxA1 PRO 310 HD3 -0.02 0.29 0.29 -0.04 3.65 4.16 1pyxA1 PRO 311 HA -0.03 0.11 0.41 -0.51 4.44 4.42 1pyxA1 PRO 311 HB2 -0.00 -0.03 0.08 -0.04 2.28 2.28 1pyxA1 PRO 311 HB3 -0.00 0.05 0.08 -0.04 2.02 2.10 1pyxA1 PRO 311 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 1pyxA1 PRO 311 HG3 0.00 0.11 0.10 -0.04 2.03 2.20 1pyxA1 PRO 311 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 1pyxA1 PRO 311 HD3 -0.01 0.29 0.21 -0.04 3.65 4.11 1pyxA1 GLU 312 H 0.01 0.17 -0.18 -0.55 8.60 8.05 1pyxA1 GLU 312 HA 0.05 0.07 0.36 -0.75 4.29 4.02 1pyxA1 GLU 312 HB2 0.20 0.06 -0.02 -0.04 2.09 2.28 1pyxA1 GLU 312 HB3 0.20 -0.08 -0.09 -0.04 1.99 1.98 1pyxA1 GLU 312 HG2 0.05 0.09 -0.15 -0.04 2.34 2.28 1pyxA1 GLU 312 HG3 0.02 0.01 -0.04 -0.04 2.34 2.29 1pyxA1 ALA 313 H -0.18 0.19 -0.38 -0.55 8.40 7.48 1pyxA1 ALA 313 HA -1.35 0.02 0.36 -0.75 4.34 2.62 1pyxA1 ALA 313 HB3 -0.61 0.07 0.04 -0.04 1.41 0.87 1pyxA1 ILE 314 H -0.28 0.43 -0.18 -0.55 8.25 7.67 1pyxA1 ILE 314 HA -0.34 0.06 0.32 -0.75 4.18 3.46 1pyxA1 ILE 314 HB -0.08 0.09 0.09 -0.04 1.89 1.95 1pyxA1 ILE 314 HG12 0.20 0.03 -0.07 -0.04 1.49 1.61 1pyxA1 ILE 314 HG13 -0.20 0.05 -0.10 -0.04 1.21 0.92 1pyxA1 ILE 314 HG23 0.08 -0.01 -0.24 -0.04 0.93 0.72 1pyxA1 ILE 314 HD13 0.12 -0.01 -0.10 -0.04 0.88 0.85 1pyxA1 ALA 315 H -0.17 0.55 -0.17 -0.55 8.40 8.06 1pyxA1 ALA 315 HA -0.19 0.02 0.40 -0.75 4.34 3.82 1pyxA1 ALA 315 HB3 0.02 0.00 0.07 -0.04 1.41 1.45 1pyxA1 LEU 316 H -0.39 0.58 -0.17 -0.55 8.37 7.84 1pyxA1 LEU 316 HA -0.68 -0.01 0.38 -0.75 4.35 3.29 1pyxA1 LEU 316 HB2 -0.71 0.11 0.18 -0.04 1.64 1.17 1pyxA1 LEU 316 HB3 -0.53 0.06 0.04 -0.04 1.64 1.18 1pyxA1 LEU 316 HG -0.96 -0.08 0.02 -0.04 1.64 0.58 1pyxA1 LEU 316 HD13 -0.14 0.00 -0.09 -0.04 0.93 0.67 1pyxA1 LEU 316 HD23 -0.30 -0.01 -0.04 -0.04 0.89 0.50 1pyxA1 CYS 317 H -0.49 0.56 -0.12 -0.55 8.50 7.90 1pyxA1 CYS 317 HA -0.33 -0.03 0.40 -0.75 4.58 3.86 1pyxA1 CYS 317 HB2 -0.63 0.17 0.18 -0.04 2.97 2.65 1pyxA1 CYS 317 HB3 -0.94 0.01 -0.07 -0.04 2.97 1.92 1pyxA1 SER 318 H -0.75 0.49 -0.18 -0.55 8.46 7.47 1pyxA1 SER 318 HA -0.55 0.07 0.36 -0.75 4.49 3.61 1pyxA1 SER 318 HB2 -0.18 -0.05 0.09 -0.04 3.95 3.77 1pyxA1 SER 318 HB3 -1.02 0.00 0.13 -0.04 3.93 3.00 1pyxA1 ARG 319 H -0.24 0.43 -0.44 -0.55 8.46 7.66 1pyxA1 ARG 319 HA -0.01 0.11 0.56 -0.75 4.34 4.24 1pyxA1 ARG 319 HB2 -0.10 0.07 0.07 -0.04 1.90 1.89 1pyxA1 ARG 319 HB3 -0.02 -0.07 0.12 -0.04 1.80 1.79 1pyxA1 ARG 319 HG2 -0.08 0.21 0.00 -0.04 1.67 1.77 1pyxA1 ARG 319 HG3 0.03 -0.10 -0.03 -0.04 1.67 1.53 1pyxA1 ARG 319 HD2 0.01 0.07 -0.11 -0.04 3.22 3.15 1pyxA1 ARG 319 HD3 0.01 -0.06 -0.06 -0.04 3.22 3.07 1pyxA1 LEU 320 H -0.15 0.42 -0.26 -0.55 8.37 7.83 1pyxA1 LEU 320 HA 0.02 0.03 0.76 -0.75 4.35 4.40 1pyxA1 LEU 320 HB2 -0.13 0.13 0.22 -0.04 1.64 1.81 1pyxA1 LEU 320 HB3 -0.06 -0.04 0.00 -0.04 1.64 1.50 1pyxA1 LEU 320 HG 0.17 0.00 -0.04 -0.04 1.64 1.73 1pyxA1 LEU 320 HD13 -0.10 0.00 -0.14 -0.04 0.93 0.65 1pyxA1 LEU 320 HD23 0.09 -0.01 -0.18 -0.04 0.89 0.76 1pyxA1 LEU 321 H -0.14 0.67 0.11 -0.55 8.37 8.46 1pyxA1 LEU 321 HA -0.44 0.07 0.56 -0.75 4.35 3.79 1pyxA1 LEU 321 HB2 0.13 0.05 0.15 -0.04 1.64 1.93 1pyxA1 LEU 321 HB3 -0.34 -0.02 0.07 -0.04 1.64 1.31 1pyxA1 LEU 321 HG -0.28 -0.03 0.04 -0.04 1.64 1.33 1pyxA1 LEU 321 HD13 0.01 0.01 -0.11 -0.04 0.93 0.79 1pyxA1 LEU 321 HD23 -1.24 -0.01 -0.11 -0.04 0.89 -0.51 1pyxA1 GLU 322 H 0.30 0.46 -0.13 -0.55 8.60 8.69 1pyxA1 GLU 322 HA 0.19 0.15 0.76 -0.75 4.29 4.63 1pyxA1 GLU 322 HB2 0.18 0.06 -0.19 -0.04 2.09 2.10 1pyxA1 GLU 322 HB3 0.16 -0.17 -0.12 -0.04 1.99 1.82 1pyxA1 GLU 322 HG2 0.10 0.09 -0.51 -0.04 2.34 1.98 1pyxA1 GLU 322 HG3 0.09 0.12 -0.33 -0.04 2.34 2.19 1pyxA1 TYR 323 H 0.18 0.15 0.08 -0.55 8.29 8.15 1pyxA1 TYR 323 HA 0.06 0.08 0.36 -0.75 4.56 4.31 1pyxA1 TYR 323 HB2 0.06 -0.09 0.14 -0.04 3.06 3.13 1pyxA1 TYR 323 HB3 -0.00 -0.00 -0.06 -0.04 2.98 2.87 1pyxA1 TYR 323 HD2 -0.00 -0.05 -0.00 -0.04 7.15 7.06 1pyxA1 TYR 323 HE2 -0.03 0.13 -0.17 -0.04 6.85 6.74 1pyxA1 THR 324 H 0.20 0.04 -0.10 -0.55 8.28 7.88 1pyxA1 THR 324 HA 0.08 0.15 0.45 -0.75 4.39 4.31 1pyxA1 THR 324 HB 0.10 0.00 0.10 -0.04 4.32 4.47 1pyxA1 THR 324 HG23 0.05 -0.04 -0.07 -0.04 1.22 1.12 1pyxA1 PRO 325 HA 0.12 0.13 0.38 -0.51 4.44 4.56 1pyxA1 PRO 325 HB2 0.06 0.00 0.09 -0.04 2.28 2.39 1pyxA1 PRO 325 HB3 0.08 -0.10 0.08 -0.04 2.02 2.04 1pyxA1 PRO 325 HG2 0.04 0.17 0.08 -0.04 2.03 2.28 1pyxA1 PRO 325 HG3 0.05 0.03 0.12 -0.04 2.03 2.18 1pyxA1 PRO 325 HD2 0.04 0.05 0.11 -0.04 3.68 3.84 1pyxA1 PRO 325 HD3 0.06 0.34 0.28 -0.04 3.65 4.28 1pyxA1 THR 326 H 0.06 0.10 -0.18 -0.55 8.28 7.71 1pyxA1 THR 326 HA 0.05 0.10 0.41 -0.75 4.39 4.20 1pyxA1 THR 326 HB 0.03 0.03 0.06 -0.04 4.32 4.41 1pyxA1 THR 326 HG23 0.03 -0.00 0.02 -0.04 1.22 1.23 1pyxA1 ALA 327 H 0.08 0.27 -0.48 -0.55 8.40 7.73 1pyxA1 ALA 327 HA 0.05 0.08 0.57 -0.75 4.34 4.30 1pyxA1 ALA 327 HB3 0.08 -0.01 0.03 -0.04 1.41 1.46 1pyxA1 ARG 328 H 0.10 0.21 -0.25 -0.55 8.46 7.97 1pyxA1 ARG 328 HA 0.08 0.25 0.51 -0.75 4.34 4.42 1pyxA1 ARG 328 HB2 0.13 -0.03 0.11 -0.04 1.90 2.07 1pyxA1 ARG 328 HB3 0.13 -0.01 0.16 -0.04 1.80 2.04 1pyxA1 ARG 328 HG2 0.21 0.06 0.04 -0.04 1.67 1.93 1pyxA1 ARG 328 HG3 0.18 0.00 -0.00 -0.04 1.67 1.80 1pyxA1 ARG 328 HD2 0.21 -0.10 0.12 -0.04 3.22 3.41 1pyxA1 ARG 328 HD3 0.33 -0.03 0.11 -0.04 3.22 3.58 1pyxA1 LEU 329 H 0.02 0.39 0.24 -0.55 8.37 8.48 1pyxA1 LEU 329 HA 0.01 0.03 0.42 -0.75 4.35 4.06 1pyxA1 LEU 329 HB2 -0.08 -0.04 -0.05 -0.04 1.64 1.44 1pyxA1 LEU 329 HB3 -0.06 -0.08 -0.02 -0.04 1.64 1.44 1pyxA1 LEU 329 HG -0.02 0.18 0.03 -0.04 1.64 1.80 1pyxA1 LEU 329 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1pyxA1 LEU 329 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1pyxA1 THR 330 H 0.00 0.04 0.16 -0.55 8.28 7.93 1pyxA1 THR 330 HA 0.08 0.21 0.60 -0.75 4.39 4.52 1pyxA1 THR 330 HB 0.05 0.01 0.13 -0.04 4.32 4.48 1pyxA1 THR 330 HG23 0.04 0.05 0.04 -0.04 1.22 1.31 1pyxA1 PRO 331 HA -0.14 0.11 0.45 -0.51 4.44 4.36 1pyxA1 PRO 331 HB2 0.04 0.17 0.03 -0.04 2.28 2.48 1pyxA1 PRO 331 HB3 0.19 0.02 0.09 -0.04 2.02 2.28 1pyxA1 PRO 331 HG2 0.06 0.04 0.01 -0.04 2.03 2.11 1pyxA1 PRO 331 HG3 -0.06 0.05 -0.13 -0.04 2.03 1.85 1pyxA1 PRO 331 HD2 0.19 0.11 0.19 -0.04 3.68 4.13 1pyxA1 PRO 331 HD3 0.20 0.17 0.05 -0.04 3.65 4.03 1pyxA1 LEU 332 H 0.00 0.15 -0.17 -0.55 8.37 7.81 1pyxA1 LEU 332 HA -0.03 0.13 0.34 -0.75 4.35 4.03 1pyxA1 LEU 332 HB2 -0.00 0.04 0.08 -0.04 1.64 1.72 1pyxA1 LEU 332 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.51 1pyxA1 LEU 332 HG -0.10 -0.01 -0.12 -0.04 1.64 1.37 1pyxA1 LEU 332 HD13 -0.08 0.03 -0.06 -0.04 0.93 0.78 1pyxA1 LEU 332 HD23 -0.06 0.02 -0.05 -0.04 0.89 0.75 1pyxA1 GLU 333 H -0.03 0.03 -0.31 -0.55 8.60 7.74 1pyxA1 GLU 333 HA -0.01 0.10 0.41 -0.75 4.29 4.03 1pyxA1 GLU 333 HB2 -0.02 -0.05 0.12 -0.04 2.09 2.10 1pyxA1 GLU 333 HB3 0.00 0.05 -0.00 -0.04 1.99 1.99 1pyxA1 GLU 333 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 1pyxA1 GLU 333 HG3 -0.01 -0.06 0.01 -0.04 2.34 2.24 1pyxA1 ALA 334 H -0.18 0.41 -0.39 -0.55 8.40 7.70 1pyxA1 ALA 334 HA -0.11 -0.00 0.38 -0.75 4.34 3.85 1pyxA1 ALA 334 HB3 -1.03 0.04 0.03 -0.04 1.41 0.40 1pyxA1 CYS 335 H -0.13 0.49 -0.13 -0.55 8.50 8.18 1pyxA1 CYS 335 HA -0.15 -0.01 0.31 -0.75 4.58 3.98 1pyxA1 CYS 335 HB2 -0.04 0.13 0.08 -0.04 2.97 3.10 1pyxA1 CYS 335 HB3 0.00 0.03 -0.03 -0.04 2.97 2.93 1pyxA1 ALA 336 H 0.08 0.22 -0.68 -0.55 8.40 7.47 1pyxA1 ALA 336 HA 0.17 0.16 0.46 -0.75 4.34 4.37 1pyxA1 ALA 336 HB3 0.03 -0.02 0.02 -0.04 1.41 1.41 1pyxA1 HIS 337 H 0.33 0.48 -0.37 -0.55 8.41 8.31 1pyxA1 HIS 337 HA 0.06 0.01 0.40 -0.75 4.63 4.34 1pyxA1 HIS 337 HB2 0.07 0.14 0.19 -0.04 3.26 3.62 1pyxA1 HIS 337 HB3 0.14 -0.03 0.05 -0.04 3.20 3.31 1pyxA1 HIS 337 HD2 -0.03 0.08 -0.01 -0.04 6.97 6.96 1pyxA1 HIS 337 HE1 -0.08 0.05 0.06 -0.04 7.75 7.74 1pyxA1 SER 338 H -0.63 0.13 0.16 -0.55 8.46 7.58 1pyxA1 SER 338 HA -0.00 0.18 0.38 -0.75 4.49 4.30 1pyxA1 SER 338 HB2 -0.05 -0.01 0.10 -0.04 3.95 3.95 1pyxA1 SER 338 HB3 -0.15 0.08 0.13 -0.04 3.93 3.95 1pyxA1 PHE 339 H 0.63 0.11 -0.33 -0.55 8.34 8.21 1pyxA1 PHE 339 HA -0.09 -0.04 0.29 -0.75 4.62 4.02 1pyxA1 PHE 339 HB2 -0.15 0.03 -0.20 -0.04 3.15 2.79 1pyxA1 PHE 339 HB3 -0.52 0.09 -0.09 -0.04 3.06 2.49 1pyxA1 PHE 339 HD2 -0.69 -0.03 -0.11 -0.04 7.28 6.41 1pyxA1 PHE 339 HE2 -0.14 0.02 -0.10 -0.04 7.38 7.13 1pyxA1 PHE 339 HZ -0.13 0.01 -0.10 -0.04 7.32 7.06 1pyxA1 PHE 340 H 0.11 0.48 -0.51 -0.55 8.34 7.87 1pyxA1 PHE 340 HA -0.24 0.09 0.72 -0.75 4.62 4.43 1pyxA1 PHE 340 HB2 0.17 0.32 -0.02 -0.04 3.15 3.59 1pyxA1 PHE 340 HB3 0.03 -0.04 0.10 -0.04 3.06 3.12 1pyxA1 PHE 340 HD2 0.09 0.09 -0.04 -0.04 7.28 7.38 1pyxA1 PHE 340 HE2 0.22 0.04 -0.08 -0.04 7.38 7.52 1pyxA1 PHE 340 HZ 0.54 -0.06 -0.24 -0.04 7.32 7.52 1pyxA1 ASP 341 H 0.04 0.57 -0.30 -0.55 8.40 8.16 1pyxA1 ASP 341 HA 0.06 0.13 0.34 -0.75 4.63 4.41 1pyxA1 ASP 341 HB2 -0.01 0.02 0.14 -0.04 2.71 2.82 1pyxA1 ASP 341 HB3 0.00 -0.05 0.01 -0.04 2.70 2.62 1pyxA1 GLU 342 H -0.06 0.17 -0.27 -0.55 8.60 7.89 1pyxA1 GLU 342 HA -0.04 0.01 0.30 -0.75 4.29 3.81 1pyxA1 GLU 342 HB2 -0.08 -0.03 0.07 -0.04 2.09 2.01 1pyxA1 GLU 342 HB3 -0.13 0.05 0.02 -0.04 1.99 1.89 1pyxA1 GLU 342 HG2 -0.09 0.07 -0.21 -0.04 2.34 2.07 1pyxA1 GLU 342 HG3 -0.07 -0.03 0.07 -0.04 2.34 2.27 1pyxA1 LEU 343 H -0.02 0.48 -0.43 -0.55 8.37 7.85 1pyxA1 LEU 343 HA -0.06 0.03 0.47 -0.75 4.35 4.04 1pyxA1 LEU 343 HB2 -0.17 0.20 0.05 -0.04 1.64 1.68 1pyxA1 LEU 343 HB3 -0.26 -0.02 0.05 -0.04 1.64 1.36 1pyxA1 LEU 343 HG -0.04 -0.06 0.01 -0.04 1.64 1.50 1pyxA1 LEU 343 HD13 -0.27 -0.00 -0.18 -0.04 0.93 0.44 1pyxA1 LEU 343 HD23 -0.13 -0.02 -0.10 -0.04 0.89 0.59 1pyxA1 ARG 344 H 0.05 0.53 -0.21 -0.55 8.46 8.29 1pyxA1 ARG 344 HA 0.22 0.12 0.64 -0.75 4.34 4.57 1pyxA1 ARG 344 HB2 0.06 0.10 0.16 -0.04 1.90 2.18 1pyxA1 ARG 344 HB3 0.01 -0.13 0.09 -0.04 1.80 1.73 1pyxA1 ARG 344 HG2 0.10 0.02 0.01 -0.04 1.67 1.75 1pyxA1 ARG 344 HG3 0.19 -0.02 -0.08 -0.04 1.67 1.72 1pyxA1 ARG 344 HD2 0.02 -0.07 0.01 -0.04 3.22 3.14 1pyxA1 ARG 344 HD3 0.13 0.13 0.03 -0.04 3.22 3.48 1pyxA1 ASP 345 H 0.03 0.24 -0.34 -0.55 8.40 7.78 1pyxA1 ASP 345 HA -0.02 0.03 0.47 -0.75 4.63 4.36 1pyxA1 ASP 345 HB2 -0.02 -0.02 0.10 -0.04 2.71 2.72 1pyxA1 ASP 345 HB3 -0.03 0.10 0.12 -0.04 2.70 2.84 1pyxA1 PRO 346 HA -0.91 0.14 0.36 -0.51 4.44 3.52 1pyxA1 PRO 346 HB2 -0.21 0.01 -0.00 -0.04 2.28 2.03 1pyxA1 PRO 346 HB3 -0.49 0.01 0.11 -0.04 2.02 1.61 1pyxA1 PRO 346 HG2 -0.10 -0.00 0.10 -0.04 2.03 1.99 1pyxA1 PRO 346 HG3 -0.11 0.02 0.15 -0.04 2.03 2.05 1pyxA1 PRO 346 HD2 -0.09 0.02 0.17 -0.04 3.68 3.73 1pyxA1 PRO 346 HD3 -0.05 0.16 0.30 -0.04 3.65 4.02 1pyxA1 ASN 347 H -0.11 0.03 -0.27 -0.55 8.53 7.63 1pyxA1 ASN 347 HA -0.08 0.25 0.77 -0.75 4.76 4.94 1pyxA1 ASN 347 HB2 -0.06 -0.03 -0.01 -0.04 2.88 2.74 1pyxA1 ASN 347 HB3 -0.05 0.01 0.12 -0.04 2.79 2.82 1pyxA1 ASN 347 HD21 -0.05 -0.02 -0.02 -0.04 7.03 6.90 1pyxA1 ASN 347 HD22 -0.05 -0.00 -0.01 -0.04 7.74 7.63 1pyxA1 VAL 348 H -0.07 0.40 -0.37 -0.55 8.24 7.65 1pyxA1 VAL 348 HA -0.06 -0.07 0.39 -0.75 4.13 3.64 1pyxA1 VAL 348 HB -0.04 0.08 0.14 -0.04 2.12 2.26 1pyxA1 VAL 348 HG13 -0.00 0.03 -0.03 -0.04 0.97 0.93 1pyxA1 VAL 348 HG23 -0.07 -0.04 -0.05 -0.04 0.95 0.75 1pyxA1 LYS 349 H -0.06 0.13 0.21 -0.55 8.42 8.14 1pyxA1 LYS 349 HA -0.04 0.14 0.76 -0.75 4.32 4.43 1pyxA1 LYS 349 HB2 -0.04 -0.11 -0.01 -0.04 1.87 1.67 1pyxA1 LYS 349 HB3 -0.03 0.11 -0.05 -0.04 1.79 1.78 1pyxA1 LYS 349 HG2 -0.03 0.13 -0.61 -0.04 1.46 0.90 1pyxA1 LYS 349 HG3 -0.03 -0.10 -0.09 -0.04 1.46 1.20 1pyxA1 LYS 349 HD2 -0.02 0.12 -0.13 -0.04 1.69 1.62 1pyxA1 LYS 349 HD3 -0.02 0.05 -0.11 -0.04 1.68 1.56 1pyxA1 LYS 349 HE2 -0.01 -0.12 -0.03 -0.04 2.99 2.78 1pyxA1 LYS 349 HE3 -0.02 0.14 -0.05 -0.04 2.99 3.01 1pyxA1 LEU 350 H -0.03 0.80 0.03 -0.55 8.37 8.61 1pyxA1 LEU 350 HA -0.11 0.08 0.48 -0.75 4.35 4.04 1pyxA1 LEU 350 HB2 0.00 -0.09 -0.07 -0.04 1.64 1.44 1pyxA1 LEU 350 HB3 0.03 -0.10 0.00 -0.04 1.64 1.53 1pyxA1 LEU 350 HG -0.01 0.15 -0.40 -0.04 1.64 1.34 1pyxA1 LEU 350 HD13 0.06 0.02 -0.16 -0.04 0.93 0.80 1pyxA1 LEU 350 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 1pyxA1 PRO 351 HA -0.04 0.12 0.44 -0.51 4.44 4.45 1pyxA1 PRO 351 HB2 0.08 -0.01 0.11 -0.04 2.28 2.42 1pyxA1 PRO 351 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1pyxA1 PRO 351 HG2 -0.23 -0.01 0.10 -0.04 2.03 1.85 1pyxA1 PRO 351 HG3 -0.17 0.05 0.09 -0.04 2.03 1.96 1pyxA1 PRO 351 HD2 -0.14 0.09 0.18 -0.04 3.68 3.77 1pyxA1 PRO 351 HD3 -0.32 0.18 0.19 -0.04 3.65 3.65 1pyxA1 ASN 352 H 0.06 0.12 -0.18 -0.55 8.53 7.98 1pyxA1 ASN 352 HA 0.03 0.08 0.33 -0.75 4.76 4.45 1pyxA1 ASN 352 HB2 0.03 0.01 0.16 -0.04 2.88 3.04 1pyxA1 ASN 352 HB3 0.06 -0.01 0.09 -0.04 2.79 2.89 1pyxA1 ASN 352 HD21 0.06 0.34 0.10 -0.04 7.03 7.48 1pyxA1 ASN 352 HD22 0.06 -0.06 0.06 -0.04 7.74 7.76 1pyxA1 GLY 353 H -0.00 0.53 -1.04 -0.55 8.43 7.37 1pyxA1 GLY 353 HA2 -0.01 0.04 0.30 -0.51 4.01 3.83 1pyxA1 GLY 353 HA3 0.00 0.05 0.55 -0.51 4.01 4.10 1pyxA1 ARG 354 H 0.01 -0.01 -0.45 -0.55 8.46 7.46 1pyxA1 ARG 354 HA 0.00 0.06 0.44 -0.75 4.34 4.10 1pyxA1 ARG 354 HB2 0.01 0.02 -0.02 -0.04 1.90 1.87 1pyxA1 ARG 354 HB3 0.01 0.01 0.13 -0.04 1.80 1.91 1pyxA1 ARG 354 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.61 1pyxA1 ARG 354 HG3 0.02 -0.02 -0.03 -0.04 1.67 1.60 1pyxA1 ARG 354 HD2 0.02 0.13 0.01 -0.04 3.22 3.34 1pyxA1 ARG 354 HD3 0.01 -0.05 0.00 -0.04 3.22 3.15 1pyxA1 ASP 355 H -0.00 0.03 0.16 -0.55 8.40 8.05 1pyxA1 ASP 355 HA -0.01 0.15 0.55 -0.75 4.63 4.57 1pyxA1 ASP 355 HB2 0.00 -0.09 0.10 -0.04 2.71 2.68 1pyxA1 ASP 355 HB3 0.00 0.16 0.08 -0.04 2.70 2.90 1pyxA1 THR 356 H -0.01 0.17 0.12 -0.55 8.28 8.01 1pyxA1 THR 356 HA -0.03 0.07 0.45 -0.75 4.39 4.12 1pyxA1 THR 356 HB -0.08 0.03 0.06 -0.04 4.32 4.29 1pyxA1 THR 356 HG23 -0.06 -0.01 -0.16 -0.04 1.22 0.95 1pyxA1 PRO 357 HA -0.04 0.01 0.40 -0.51 4.44 4.31 1pyxA1 PRO 357 HB2 -0.05 0.10 -0.08 -0.04 2.28 2.21 1pyxA1 PRO 357 HB3 -0.03 -0.09 0.07 -0.04 2.02 1.93 1pyxA1 PRO 357 HG2 0.02 0.10 -0.20 -0.04 2.03 1.91 1pyxA1 PRO 357 HG3 0.01 0.33 -0.05 -0.04 2.03 2.28 1pyxA1 PRO 357 HD2 -0.05 0.06 0.10 -0.04 3.68 3.75 1pyxA1 PRO 357 HD3 -0.01 0.13 0.18 -0.04 3.65 3.92 1pyxA1 ALA 358 H -0.08 0.04 0.12 -0.55 8.40 7.94 1pyxA1 ALA 358 HA -0.12 0.07 0.45 -0.75 4.34 3.99 1pyxA1 ALA 358 HB3 -0.11 -0.02 0.10 -0.04 1.41 1.34 1pyxA1 LEU 359 H -0.45 0.00 0.23 -0.55 8.37 7.60 1pyxA1 LEU 359 HA -0.28 0.19 0.93 -0.75 4.35 4.44 1pyxA1 LEU 359 HB2 -1.78 0.04 0.00 -0.04 1.64 -0.14 1pyxA1 LEU 359 HB3 -0.89 0.01 0.02 -0.04 1.64 0.74 1pyxA1 LEU 359 HG -0.34 0.34 -0.35 -0.04 1.64 1.24 1pyxA1 LEU 359 HD13 -0.40 0.00 -0.04 -0.04 0.93 0.45 1pyxA1 LEU 359 HD23 -0.17 0.02 -0.13 -0.04 0.89 0.57 1pyxA1 PHE 360 H -0.32 -0.07 0.15 -0.55 8.34 7.54 1pyxA1 PHE 360 HA -0.02 0.31 0.98 -0.75 4.62 5.14 1pyxA1 PHE 360 HB2 0.00 0.00 0.06 -0.04 3.15 3.18 1pyxA1 PHE 360 HB3 0.12 0.06 0.19 -0.04 3.06 3.39 1pyxA1 PHE 360 HD2 0.10 0.11 0.01 -0.04 7.28 7.46 1pyxA1 PHE 360 HE2 0.03 0.04 -0.06 -0.04 7.38 7.35 1pyxA1 PHE 360 HZ -0.01 0.36 0.01 -0.04 7.32 7.65 1pyxA1 ASN 361 H -0.18 0.04 -0.15 -0.55 8.53 7.70 1pyxA1 ASN 361 HA 0.03 0.22 0.55 -0.75 4.76 4.81 1pyxA1 ASN 361 HB2 -0.06 0.02 0.12 -0.04 2.88 2.93 1pyxA1 ASN 361 HB3 -0.04 0.02 0.07 -0.04 2.79 2.80 1pyxA1 ASN 361 HD21 -0.17 -0.02 -0.01 -0.04 7.03 6.79 1pyxA1 ASN 361 HD22 -0.10 0.04 0.02 -0.04 7.74 7.66 1pyxA1 PHE 362 H 0.20 0.58 -0.52 -0.55 8.34 8.05 1pyxA1 PHE 362 HA 0.05 -0.03 0.36 -0.75 4.62 4.25 1pyxA1 PHE 362 HB2 0.07 0.07 0.03 -0.04 3.15 3.28 1pyxA1 PHE 362 HB3 0.06 0.01 -0.12 -0.04 3.06 2.97 1pyxA1 PHE 362 HD2 0.11 0.02 -0.09 -0.04 7.28 7.28 1pyxA1 PHE 362 HE2 0.15 0.09 -0.04 -0.04 7.38 7.53 1pyxA1 PHE 362 HZ 0.06 0.04 -0.04 -0.04 7.32 7.34 1pyxA1 THR 363 H 0.19 0.04 0.17 -0.55 8.28 8.13 1pyxA1 THR 363 HA 0.10 0.28 0.74 -0.75 4.39 4.76 1pyxA1 THR 363 HB 0.11 -0.12 0.22 -0.04 4.32 4.48 1pyxA1 THR 363 HG23 0.07 0.07 0.05 -0.04 1.22 1.37 1pyxA1 THR 364 H 0.07 0.19 0.16 -0.55 8.28 8.16 1pyxA1 THR 364 HA 0.04 0.14 0.41 -0.75 4.39 4.23 1pyxA1 THR 364 HB 0.04 -0.02 0.12 -0.04 4.32 4.42 1pyxA1 THR 364 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 1pyxA1 GLN 365 H 0.07 0.05 -0.09 -0.55 8.47 7.95 1pyxA1 GLN 365 HA -0.07 0.13 0.42 -0.75 4.36 4.08 1pyxA1 GLN 365 HB2 0.03 0.01 0.11 -0.04 2.15 2.26 1pyxA1 GLN 365 HB3 0.13 -0.08 0.10 -0.04 2.02 2.13 1pyxA1 GLN 365 HG2 -0.28 0.04 -0.02 -0.04 2.40 2.10 1pyxA1 GLN 365 HG3 -0.46 0.06 -0.17 -0.04 2.39 1.77 1pyxA1 GLN 365 HE21 -0.57 0.08 -0.05 -0.04 6.97 6.38 1pyxA1 GLN 365 HE22 -1.41 0.00 -0.21 -0.04 7.69 6.03 1pyxA1 GLU 366 H 0.17 -0.03 -0.23 -0.55 8.60 7.97 1pyxA1 GLU 366 HA 0.14 0.11 0.21 -0.75 4.29 3.99 1pyxA1 GLU 366 HB2 0.30 0.04 0.07 -0.04 2.09 2.46 1pyxA1 GLU 366 HB3 0.37 0.05 -0.14 -0.04 1.99 2.23 1pyxA1 GLU 366 HG2 0.41 0.04 0.00 -0.04 2.34 2.76 1pyxA1 GLU 366 HG3 0.36 -0.07 0.08 -0.04 2.34 2.67 1pyxA1 LEU 367 H 0.08 0.37 -0.37 -0.55 8.37 7.90 1pyxA1 LEU 367 HA -0.02 0.08 0.55 -0.75 4.35 4.20 1pyxA1 LEU 367 HB2 0.01 0.07 0.01 -0.04 1.64 1.70 1pyxA1 LEU 367 HB3 -0.04 -0.08 -0.02 -0.04 1.64 1.46 1pyxA1 LEU 367 HG 0.06 -0.03 -0.14 -0.04 1.64 1.49 1pyxA1 LEU 367 HD13 0.03 0.01 -0.14 -0.04 0.93 0.79 1pyxA1 LEU 367 HD23 -0.31 -0.00 -0.10 -0.04 0.89 0.44 1pyxA1 SER 368 H -0.01 0.42 -0.31 -0.55 8.46 8.01 1pyxA1 SER 368 HA -0.02 -0.04 0.26 -0.75 4.49 3.94 1pyxA1 SER 368 HB2 -0.05 -0.07 0.10 -0.04 3.95 3.90 1pyxA1 SER 368 HB3 -0.05 0.02 0.19 -0.04 3.93 4.06 1pyxA1 SER 369 H -0.02 0.16 -0.45 -0.55 8.46 7.60 1pyxA1 SER 369 HA -0.01 0.08 0.43 -0.75 4.49 4.23 1pyxA1 SER 369 HB2 0.01 -0.04 0.11 -0.04 3.95 3.99 1pyxA1 SER 369 HB3 0.00 0.04 0.08 -0.04 3.93 4.00 1pyxA1 ASN 370 H -0.02 0.69 -0.25 -0.55 8.53 8.40 1pyxA1 ASN 370 HA -0.02 0.08 0.45 -0.75 4.76 4.52 1pyxA1 ASN 370 HB2 -0.01 0.20 -0.17 -0.04 2.88 2.85 1pyxA1 ASN 370 HB3 -0.03 -0.09 -0.00 -0.04 2.79 2.63 1pyxA1 ASN 370 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.96 1pyxA1 ASN 370 HD22 -0.01 -0.00 -0.00 -0.04 7.74 7.69 1pyxA1 PRO 371 HA -0.04 0.02 0.35 -0.51 4.44 4.27 1pyxA1 PRO 371 HB2 -0.02 0.02 0.05 -0.04 2.28 2.29 1pyxA1 PRO 371 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.98 1pyxA1 PRO 371 HG2 -0.01 0.02 0.02 -0.04 2.03 2.02 1pyxA1 PRO 371 HG3 -0.02 0.03 -0.11 -0.04 2.03 1.89 1pyxA1 PRO 371 HD2 -0.02 0.07 0.09 -0.04 3.68 3.78 1pyxA1 PRO 371 HD3 -0.02 0.31 -0.08 -0.04 3.65 3.82 1pyxA1 PRO 372 HA -0.03 0.06 0.42 -0.51 4.44 4.38 1pyxA1 PRO 372 HB2 -0.02 0.04 -0.03 -0.04 2.28 2.23 1pyxA1 PRO 372 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 1pyxA1 PRO 372 HG2 -0.01 0.05 0.01 -0.04 2.03 2.04 1pyxA1 PRO 372 HG3 -0.02 0.03 0.02 -0.04 2.03 2.03 1pyxA1 PRO 372 HD2 -0.02 0.08 -0.31 -0.04 3.68 3.39 1pyxA1 PRO 372 HD3 -0.02 0.12 0.03 -0.04 3.65 3.75 1pyxA1 LEU 373 H -0.05 0.57 -0.22 -0.55 8.37 8.13 1pyxA1 LEU 373 HA -0.04 0.02 0.36 -0.75 4.35 3.93 1pyxA1 LEU 373 HB2 -0.09 0.16 0.02 -0.04 1.64 1.69 1pyxA1 LEU 373 HB3 -0.08 -0.01 -0.01 -0.04 1.64 1.49 1pyxA1 LEU 373 HG -0.04 0.05 0.04 -0.04 1.64 1.66 1pyxA1 LEU 373 HD13 -0.04 0.00 -0.16 -0.04 0.93 0.69 1pyxA1 LEU 373 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1pyxA1 ALA 374 H -0.08 0.54 -0.42 -0.55 8.40 7.90 1pyxA1 ALA 374 HA -0.17 -0.02 0.39 -0.75 4.34 3.79 1pyxA1 ALA 374 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 1pyxA1 THR 375 H -0.04 0.66 -0.30 -0.55 8.28 8.05 1pyxA1 THR 375 HA -0.03 0.07 0.34 -0.75 4.39 4.01 1pyxA1 THR 375 HB -0.02 -0.05 0.08 -0.04 4.32 4.29 1pyxA1 THR 375 HG23 -0.02 0.02 0.08 -0.04 1.22 1.25 1pyxA1 ILE 376 H -0.04 0.41 -0.34 -0.55 8.25 7.73 1pyxA1 ILE 376 HA -0.02 0.12 0.74 -0.75 4.18 4.27 1pyxA1 ILE 376 HB -0.01 0.08 0.10 -0.04 1.89 2.02 1pyxA1 ILE 376 HG12 -0.01 -0.01 -0.06 -0.04 1.49 1.37 1pyxA1 ILE 376 HG13 -0.02 -0.09 -0.13 -0.04 1.21 0.93 1pyxA1 ILE 376 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 1pyxA1 ILE 376 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 1pyxA1 LEU 377 H -0.06 0.39 0.08 -0.55 8.37 8.24 1pyxA1 LEU 377 HA 0.12 0.11 0.41 -0.75 4.35 4.23 1pyxA1 LEU 377 HB2 -0.30 -0.07 0.01 -0.04 1.64 1.25 1pyxA1 LEU 377 HB3 -0.36 -0.01 -0.07 -0.04 1.64 1.16 1pyxA1 LEU 377 HG -0.14 0.07 -0.14 -0.04 1.64 1.39 1pyxA1 LEU 377 HD13 -0.64 -0.03 -0.16 -0.04 0.93 0.06 1pyxA1 LEU 377 HD23 0.06 0.02 -0.24 -0.04 0.89 0.70 1pyxA1 ILE 378 H -0.02 0.53 -0.10 -0.55 8.25 8.10 1pyxA1 ILE 378 HA 0.00 0.14 0.85 -0.75 4.18 4.41 1pyxA1 ILE 378 HB -0.01 0.05 0.14 -0.04 1.89 2.03 1pyxA1 ILE 378 HG12 0.34 0.08 -0.00 -0.04 1.49 1.87 1pyxA1 ILE 378 HG13 0.06 -0.12 -0.04 -0.04 1.21 1.06 1pyxA1 ILE 378 HG23 -0.03 -0.00 -0.13 -0.04 0.93 0.73 1pyxA1 ILE 378 HD13 0.11 -0.02 0.01 -0.04 0.88 0.93 1pyxA1 PRO 379 HA -0.15 0.15 0.39 -0.51 4.44 4.32 1pyxA1 PRO 379 HB2 -0.21 -0.08 0.08 -0.04 2.28 2.02 1pyxA1 PRO 379 HB3 -0.20 0.10 0.11 -0.04 2.02 1.99 1pyxA1 PRO 379 HG2 -1.19 -0.21 0.04 -0.04 2.03 0.63 1pyxA1 PRO 379 HG3 -1.13 0.14 0.08 -0.04 2.03 1.08 1pyxA1 PRO 379 HD2 -0.93 -0.00 0.24 -0.04 3.68 2.95 1pyxA1 PRO 379 HD3 -0.51 0.40 0.08 -0.04 3.65 3.58 1pyxA1 PRO 380 HA -0.07 0.10 0.41 -0.51 4.44 4.36 1pyxA1 PRO 380 HB2 -0.00 -0.04 0.12 -0.04 2.28 2.32 1pyxA1 PRO 380 HB3 -0.02 0.01 0.09 -0.04 2.02 2.05 1pyxA1 PRO 380 HG2 -0.02 0.01 0.11 -0.04 2.03 2.09 1pyxA1 PRO 380 HG3 -0.04 0.08 0.12 -0.04 2.03 2.16 1pyxA1 PRO 380 HD2 -0.04 0.10 0.22 -0.04 3.68 3.92 1pyxA1 PRO 380 HD3 -0.07 0.25 0.23 -0.04 3.65 4.02 1pyxA1 HIS 381 H 0.02 0.17 -0.12 -0.55 8.41 7.94 1pyxA1 HIS 381 HA -0.04 0.02 0.36 -0.75 4.63 4.22 1pyxA1 HIS 381 HB2 -0.04 0.00 0.10 -0.04 3.26 3.29 1pyxA1 HIS 381 HB3 -0.05 -0.04 0.11 -0.04 3.20 3.17 1pyxA1 HIS 381 HD2 -0.02 -0.02 -0.21 -0.04 6.97 6.68 1pyxA1 HIS 381 HE1 -0.16 0.30 -0.19 -0.04 7.75 7.66 1pyxA1 ALA 382 H -0.60 0.39 -0.46 -0.55 8.40 7.17 1pyxA1 ALA 382 HA -0.16 0.10 0.61 -0.75 4.34 4.14 1pyxA1 ALA 382 HB3 -0.44 0.03 0.04 -0.04 1.41 0.99 1pyxA1 ARG 383 H -0.13 0.44 -0.30 -0.55 8.46 7.92 1pyxA1 ARG 383 HA -0.03 0.13 0.68 -0.75 4.34 4.36 1pyxA1 ARG 383 HB2 -0.05 0.07 0.02 -0.04 1.90 1.90 1pyxA1 ARG 383 HB3 -0.03 -0.11 0.11 -0.04 1.80 1.73 1pyxA1 ARG 383 HG2 -0.04 -0.04 -0.12 -0.04 1.67 1.43 1pyxA1 ARG 383 HG3 -0.11 0.20 -0.21 -0.04 1.67 1.52 1pyxA1 ARG 383 HD2 -0.05 -0.08 -0.04 -0.04 3.22 3.02 1pyxA1 ARG 383 HD3 -0.03 -0.10 -0.04 -0.04 3.22 3.01 1pyxA1 ILE 384 H -0.03 0.23 -0.40 -0.55 8.25 7.51 1pyxA1 ILE 384 HA -0.00 -0.04 0.54 -0.75 4.18 3.93 1pyxA1 ILE 384 HB 0.02 0.21 0.11 -0.04 1.89 2.20 1pyxA1 ILE 384 HG12 0.01 -0.07 -0.00 -0.04 1.49 1.38 1pyxA1 ILE 384 HG13 0.00 0.14 0.02 -0.04 1.21 1.33 1pyxA1 ILE 384 HG23 0.01 -0.04 -0.18 -0.04 0.93 0.68 1pyxA1 ILE 384 HD13 0.04 0.00 0.04 -0.04 0.88 0.92 1pyxA1 GLN 385 H 0.00 0.06 0.16 -0.55 8.47 8.14 1pyxA1 GLN 385 HA 0.01 0.15 0.42 -0.75 4.36 4.19 1pyxA1 GLN 385 HB2 0.00 0.02 0.03 -0.04 2.15 2.16 1pyxA1 GLN 385 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1pyxA1 GLN 385 HG2 0.00 -0.08 0.12 -0.04 2.40 2.41 1pyxA1 GLN 385 HG3 0.00 0.10 -0.04 -0.04 2.39 2.41 1pyxA1 GLN 385 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 1pyxA1 GLN 385 HE22 0.00 0.08 -0.04 -0.04 7.69 7.69 1pyxA1 ALA 386 H 0.01 -0.04 -0.07 -0.55 8.40 7.75 1pyxA1 ALA 386 HA 0.01 0.00 0.14 -0.75 4.34 3.74 1pyxA1 ALA 386 HB3 0.01 0.09 -0.09 -0.04 1.41 1.38