============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 11 0.840 10.257 54.500 90.979 -99.200 -91.000 TYR 20 0.840 23.518 39.868 84.454 -99.200 -91.000 TRP 29 1.040 30.139 37.579 70.331 -99.200 -91.000 TRP6 29 1.020 27.928 37.977 69.586 -99.200 -91.000 PHE 61 1.000 29.844 42.374 43.323 -99.200 -91.000 HIS 62 0.900 36.044 48.303 45.836 -99.200 -91.000 HIS 63 0.900 34.072 52.632 40.527 -99.200 -91.000 PHE 65 1.000 40.473 45.785 44.095 -99.200 -91.000 PHE 81 1.000 21.685 33.164 46.278 -99.200 -91.000 HIS 95 0.900 32.835 44.218 35.979 -99.200 -91.000 TRP 96 1.040 33.725 39.429 28.686 -99.200 -91.000 TRP6 96 1.020 33.240 37.121 28.476 -99.200 -91.000 HIS 101 0.900 26.707 35.149 35.605 -99.200 -91.000 TYR 111 0.840 18.895 51.200 41.298 -99.200 -91.000 HIS 134 0.900 24.548 54.927 40.617 -99.200 -91.000 HIS 136 0.900 31.772 57.634 40.317 -99.200 -91.000 PHE 154 1.000 28.751 39.160 47.906 -99.200 -91.000 PHE 163 1.000 37.148 41.862 66.181 -99.200 -91.000 PHE 169 1.000 46.595 52.807 52.046 -99.200 -91.000 TYR 180 0.840 34.288 55.736 43.819 -99.200 -91.000 TYR 187 0.840 24.757 55.006 54.346 -99.200 -91.000 TRP 198 1.040 43.811 35.632 56.164 -99.200 -91.000 TRP6 198 1.020 41.650 36.369 56.775 -99.200 -91.000 PHE 201 1.000 42.412 44.081 66.305 -99.200 -91.000 TYR 204 0.840 47.429 53.927 60.874 -99.200 -91.000 HIS 254 0.900 44.578 85.773 31.433 -99.200 -91.000 TYR 257 0.840 36.001 81.369 39.841 -99.200 -91.000 PHE 258 1.000 46.745 80.377 38.248 -99.200 -91.000 PHE 262 1.000 44.738 76.989 41.761 -99.200 -91.000 PHE 278 1.000 50.644 73.218 28.485 -99.200 -91.000 HIS 285 0.900 50.348 84.342 37.573 -99.200 -91.000 PHE 291 1.000 39.896 71.173 48.066 -99.200 -91.000 HIS 303 0.900 50.567 66.666 48.923 -99.200 -91.000 PHE 317 1.000 40.854 57.481 38.359 -99.200 -91.000 HIS 330 0.900 49.248 67.377 55.880 -99.200 -91.000 HIS 331 0.900 47.453 60.953 47.855 -99.200 -91.000 TYR 339 0.840 34.476 63.039 44.203 -99.200 -91.000 PHE 365 1.000 28.060 76.384 26.464 -99.200 -91.000 HIS 383 0.900 31.066 65.288 32.710 -99.200 -91.000 HIS 428 0.900 39.151 73.053 14.636 -99.200 -91.000 PHE 471 1.000 18.485 56.349 19.564 -99.200 -91.000 TYR 481 0.840 21.467 66.927 38.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xr4A1 ALA 0 HA 0.01 -0.04 0.06 -0.75 4.34 3.62 1xr4A1 ALA 0 HB3 0.03 -0.00 0.04 -0.04 1.41 1.44 1xr4A1 LYS 2 HA 0.01 0.01 0.31 -0.75 4.32 3.90 1xr4A1 LYS 2 HB2 0.01 -0.04 0.01 -0.04 1.87 1.81 1xr4A1 LYS 2 HB3 0.01 0.00 0.01 -0.04 1.79 1.77 1xr4A1 LYS 2 HG2 0.00 0.02 0.06 -0.04 1.46 1.50 1xr4A1 LYS 2 HG3 0.01 0.02 0.12 -0.04 1.46 1.57 1xr4A1 LYS 2 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 1xr4A1 LYS 2 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1xr4A1 LYS 2 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.95 1xr4A1 LYS 2 HE3 0.00 0.19 0.03 -0.04 2.99 3.18 1xr4A1 GLU 3 H 0.01 0.25 0.23 -0.55 8.60 8.54 1xr4A1 GLU 3 HA 0.01 0.08 0.40 -0.75 4.29 4.03 1xr4A1 GLU 3 HB2 0.01 0.03 0.16 -0.04 2.09 2.26 1xr4A1 GLU 3 HB3 0.01 0.01 0.02 -0.04 1.99 2.00 1xr4A1 GLU 3 HG2 0.01 0.00 0.03 -0.04 2.34 2.34 1xr4A1 GLU 3 HG3 0.01 0.02 0.03 -0.04 2.34 2.35 1xr4A1 THR 4 H 0.02 0.15 -0.01 -0.55 8.28 7.88 1xr4A1 THR 4 HA 0.03 0.14 0.50 -0.75 4.39 4.31 1xr4A1 THR 4 HB 0.02 -0.01 0.07 -0.04 4.32 4.35 1xr4A1 THR 4 HG23 0.01 -0.00 0.02 -0.04 1.22 1.21 1xr4A1 VAL 5 H 0.02 0.08 -0.38 -0.55 8.24 7.42 1xr4A1 VAL 5 HA 0.02 0.09 0.52 -0.75 4.13 4.01 1xr4A1 VAL 5 HB 0.02 0.10 0.01 -0.04 2.12 2.20 1xr4A1 VAL 5 HG13 0.02 0.01 -0.26 -0.04 0.97 0.69 1xr4A1 VAL 5 HG23 0.02 -0.03 -0.16 -0.04 0.95 0.74 1xr4A1 THR 6 H 0.02 0.30 -0.11 -0.55 8.28 7.94 1xr4A1 THR 6 HA 0.02 0.02 0.34 -0.75 4.39 4.02 1xr4A1 THR 6 HB 0.02 0.26 0.17 -0.04 4.32 4.72 1xr4A1 THR 6 HG23 0.01 -0.03 0.07 -0.04 1.22 1.24 1xr4A1 LEU 8 HA 0.32 -0.13 0.33 -0.75 4.35 4.11 1xr4A1 LEU 8 HB2 0.04 0.13 0.15 -0.04 1.64 1.92 1xr4A1 LEU 8 HB3 0.05 -0.03 -0.13 -0.04 1.64 1.49 1xr4A1 LEU 8 HG 0.00 0.13 0.10 -0.04 1.64 1.83 1xr4A1 LEU 8 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.79 1xr4A1 LEU 8 HD23 -0.16 -0.03 0.01 -0.04 0.89 0.66 1xr4A1 ASN 9 H 0.05 0.64 -0.69 -0.55 8.53 7.99 1xr4A1 ASN 9 HA 0.05 0.01 0.46 -0.75 4.76 4.53 1xr4A1 ASN 9 HB2 0.03 0.18 0.18 -0.04 2.88 3.23 1xr4A1 ASN 9 HB3 0.02 -0.11 0.08 -0.04 2.79 2.74 1xr4A1 ASN 9 HD21 0.02 -0.01 -0.11 -0.04 7.03 6.89 1xr4A1 ASN 9 HD22 0.02 -0.08 -0.09 -0.04 7.74 7.55 1xr4A1 GLN 10 H 0.04 0.29 0.16 -0.55 8.47 8.41 1xr4A1 GLN 10 HA 0.00 0.11 0.63 -0.75 4.36 4.35 1xr4A1 GLN 10 HB2 0.01 0.01 -0.00 -0.04 2.15 2.12 1xr4A1 GLN 10 HB3 -0.01 -0.07 0.00 -0.04 2.02 1.90 1xr4A1 GLN 10 HG2 0.00 -0.04 -0.01 -0.04 2.40 2.31 1xr4A1 GLN 10 HG3 0.01 0.26 0.06 -0.04 2.39 2.68 1xr4A1 GLN 10 HE21 0.00 -0.06 0.01 -0.04 6.97 6.88 1xr4A1 GLN 10 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 1xr4A1 GLN 11 H 0.02 0.12 -0.12 -0.55 8.47 7.94 1xr4A1 GLN 11 HA -0.15 0.19 0.82 -0.75 4.36 4.45 1xr4A1 GLN 11 HB2 -0.15 0.04 0.02 -0.04 2.15 2.02 1xr4A1 GLN 11 HB3 -0.60 -0.03 0.02 -0.04 2.02 1.37 1xr4A1 GLN 11 HG2 -0.15 -0.03 -0.02 -0.04 2.40 2.16 1xr4A1 GLN 11 HG3 -0.09 0.01 -0.26 -0.04 2.39 2.01 1xr4A1 GLN 11 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.84 1xr4A1 GLN 11 HE22 -0.02 -0.01 -0.13 -0.04 7.69 7.50 1xr4A1 TYR 12 H 0.09 0.53 0.01 -0.55 8.29 8.37 1xr4A1 TYR 12 HA 0.00 0.09 0.89 -0.75 4.56 4.79 1xr4A1 TYR 12 HB2 0.00 0.13 -0.01 -0.04 3.06 3.14 1xr4A1 TYR 12 HB3 0.00 -0.01 0.01 -0.04 2.98 2.93 1xr4A1 TYR 12 HD2 0.00 0.02 0.02 -0.04 7.15 7.15 1xr4A1 TYR 12 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.77 1xr4A1 VAL 13 H 0.12 0.09 0.11 -0.55 8.24 8.00 1xr4A1 VAL 13 HA 0.05 0.13 0.75 -0.75 4.13 4.31 1xr4A1 VAL 13 HB 0.05 -0.04 0.18 -0.04 2.12 2.26 1xr4A1 VAL 13 HG13 0.03 -0.00 -0.09 -0.04 0.97 0.86 1xr4A1 VAL 13 HG23 0.03 -0.00 0.02 -0.04 0.95 0.95 1xr4A1 VAL 14 H 0.04 0.29 0.14 -0.55 8.24 8.16 1xr4A1 VAL 14 HA 0.03 0.13 0.77 -0.75 4.13 4.31 1xr4A1 VAL 14 HB 0.02 0.06 -0.02 -0.04 2.12 2.14 1xr4A1 VAL 14 HG13 0.05 -0.04 -0.31 -0.04 0.97 0.62 1xr4A1 VAL 14 HG23 0.05 0.05 -0.21 -0.04 0.95 0.79 1xr4A1 PRO 15 HA 0.01 0.01 0.57 -0.51 4.44 4.52 1xr4A1 PRO 15 HB2 0.01 0.06 -0.04 -0.04 2.28 2.27 1xr4A1 PRO 15 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 1xr4A1 PRO 15 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 1xr4A1 PRO 15 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1xr4A1 PRO 15 HD2 0.01 0.10 0.15 -0.04 3.68 3.90 1xr4A1 PRO 15 HD3 0.01 0.13 0.17 -0.04 3.65 3.92 1xr4A1 GLU 16 H 0.01 0.06 0.17 -0.55 8.60 8.30 1xr4A1 GLU 16 HA 0.01 0.06 0.47 -0.75 4.29 4.09 1xr4A1 GLU 16 HB2 0.01 -0.02 0.15 -0.04 2.09 2.18 1xr4A1 GLU 16 HB3 0.01 0.03 -0.03 -0.04 1.99 1.95 1xr4A1 GLU 16 HG2 0.01 -0.00 0.08 -0.04 2.34 2.39 1xr4A1 GLU 16 HG3 0.01 0.04 0.08 -0.04 2.34 2.44 1xr4A1 GLY 17 H 0.01 0.12 0.16 -0.55 8.43 8.17 1xr4A1 GLY 17 HA2 0.01 0.01 0.26 -0.51 4.01 3.78 1xr4A1 GLY 17 HA3 0.01 0.06 0.29 -0.51 4.01 3.85 1xr4A1 LEU 18 H 0.01 0.11 -0.12 -0.55 8.37 7.82 1xr4A1 LEU 18 HA 0.01 0.05 0.54 -0.75 4.35 4.20 1xr4A1 LEU 18 HB2 0.01 -0.02 0.05 -0.04 1.64 1.64 1xr4A1 LEU 18 HB3 0.01 -0.01 -0.05 -0.04 1.64 1.55 1xr4A1 LEU 18 HG 0.01 0.29 -0.05 -0.04 1.64 1.86 1xr4A1 LEU 18 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1xr4A1 LEU 18 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 1xr4A1 GLN 19 H 0.01 0.20 0.20 -0.55 8.47 8.33 1xr4A1 GLN 19 HA 0.01 0.17 0.81 -0.75 4.36 4.60 1xr4A1 GLN 19 HB2 0.00 -0.05 0.01 -0.04 2.15 2.07 1xr4A1 GLN 19 HB3 -0.00 0.07 0.02 -0.04 2.02 2.06 1xr4A1 GLN 19 HG2 0.00 0.12 -0.27 -0.04 2.40 2.22 1xr4A1 GLN 19 HG3 -0.00 -0.03 -0.04 -0.04 2.39 2.27 1xr4A1 GLN 19 HE21 0.00 -0.05 -0.04 -0.04 6.97 6.83 1xr4A1 GLN 19 HE22 0.00 0.01 -0.09 -0.04 7.69 7.57 1xr4A1 PRO 20 HA 0.04 0.01 0.45 -0.51 4.44 4.44 1xr4A1 PRO 20 HB2 0.02 0.14 -0.01 -0.04 2.28 2.39 1xr4A1 PRO 20 HB3 0.03 -0.01 0.08 -0.04 2.02 2.09 1xr4A1 PRO 20 HG2 0.01 0.05 0.12 -0.04 2.03 2.17 1xr4A1 PRO 20 HG3 0.01 -0.01 0.08 -0.04 2.03 2.08 1xr4A1 PRO 20 HD2 -0.00 0.10 0.17 -0.04 3.68 3.91 1xr4A1 PRO 20 HD3 0.01 0.14 0.22 -0.04 3.65 3.98 1xr4A1 TYR 21 H 0.16 0.05 0.15 -0.55 8.29 8.10 1xr4A1 TYR 21 HA -0.02 0.05 0.44 -0.75 4.56 4.27 1xr4A1 TYR 21 HB2 -0.02 0.05 0.13 -0.04 3.06 3.18 1xr4A1 TYR 21 HB3 -0.02 0.00 0.12 -0.04 2.98 3.05 1xr4A1 TYR 21 HD2 -0.02 0.08 -0.06 -0.04 7.15 7.11 1xr4A1 TYR 21 HE2 -0.03 0.07 -0.13 -0.04 6.85 6.72 1xr4A1 GLN 22 H -0.59 0.11 0.13 -0.55 8.47 7.58 1xr4A1 GLN 22 HA -0.37 0.14 0.52 -0.75 4.36 3.89 1xr4A1 GLN 22 HB2 -0.17 -0.05 0.23 -0.04 2.15 2.12 1xr4A1 GLN 22 HB3 -0.14 0.17 -0.02 -0.04 2.02 1.99 1xr4A1 GLN 22 HG2 -0.17 -0.01 -0.02 -0.04 2.40 2.16 1xr4A1 GLN 22 HG3 -0.17 -0.08 0.02 -0.04 2.39 2.12 1xr4A1 GLN 22 HE21 -0.05 0.01 -0.02 -0.04 6.97 6.86 1xr4A1 GLN 22 HE22 -0.08 -0.04 -0.05 -0.04 7.69 7.48 1xr4A1 GLY 23 H -2.18 0.08 0.03 -0.55 8.43 5.82 1xr4A1 GLY 23 HA2 -0.22 0.02 0.36 -0.51 4.01 3.66 1xr4A1 GLY 23 HA3 -0.25 0.24 0.89 -0.51 4.01 4.39 1xr4A1 VAL 24 H -0.00 0.18 0.15 -0.55 8.24 8.02 1xr4A1 VAL 24 HA 0.07 0.12 0.42 -0.75 4.13 3.98 1xr4A1 VAL 24 HB -0.01 -0.01 0.10 -0.04 2.12 2.16 1xr4A1 VAL 24 HG13 -0.02 0.02 -0.05 -0.04 0.97 0.89 1xr4A1 VAL 24 HG23 0.09 0.00 0.06 -0.04 0.95 1.06 1xr4A1 THR 25 H -0.11 0.06 -0.19 -0.55 8.28 7.49 1xr4A1 THR 25 HA -0.24 0.25 0.64 -0.75 4.39 4.29 1xr4A1 THR 25 HB -0.21 0.01 -0.14 -0.04 4.32 3.93 1xr4A1 THR 25 HG23 -0.11 0.00 -0.18 -0.04 1.22 0.89 1xr4A1 ALA 26 H -0.16 0.19 -0.44 -0.55 8.40 7.45 1xr4A1 ALA 26 HA -0.13 0.07 0.33 -0.75 4.34 3.86 1xr4A1 ALA 26 HB3 -0.15 0.06 -0.03 -0.04 1.41 1.25 1xr4A1 ASN 27 H -0.14 0.09 -0.23 -0.55 8.53 7.70 1xr4A1 ASN 27 HA -0.12 0.24 0.85 -0.75 4.76 4.98 1xr4A1 ASN 27 HB2 -0.07 -0.01 -0.01 -0.04 2.88 2.75 1xr4A1 ASN 27 HB3 -0.04 0.04 0.15 -0.04 2.79 2.90 1xr4A1 ASN 27 HD21 -0.05 0.03 -0.09 -0.04 7.03 6.89 1xr4A1 ASN 27 HD22 -0.05 -0.01 -0.05 -0.04 7.74 7.59 1xr4A1 SER 28 H -0.35 0.01 -0.49 -0.55 8.46 7.08 1xr4A1 SER 28 HA -1.78 0.21 0.60 -0.75 4.49 2.76 1xr4A1 SER 28 HB2 -0.39 0.09 0.16 -0.04 3.95 3.77 1xr4A1 SER 28 HB3 -0.86 -0.09 0.18 -0.04 3.93 3.12 1xr4A1 PRO 29 HA -0.24 0.03 0.27 -0.51 4.44 3.99 1xr4A1 PRO 29 HB2 0.01 0.01 -0.00 -0.04 2.28 2.26 1xr4A1 PRO 29 HB3 -0.07 0.01 0.08 -0.04 2.02 2.00 1xr4A1 PRO 29 HG2 -0.04 0.06 0.03 -0.04 2.03 2.04 1xr4A1 PRO 29 HG3 -0.15 0.16 0.04 -0.04 2.03 2.05 1xr4A1 PRO 29 HD2 -0.57 0.11 -0.02 -0.04 3.68 3.17 1xr4A1 PRO 29 HD3 -0.43 0.13 -0.35 -0.04 3.65 2.96 1xr4A1 TRP 30 H -0.34 0.20 -0.30 -0.55 7.97 6.98 1xr4A1 TRP 30 HA -0.00 0.02 0.37 -0.75 4.62 4.25 1xr4A1 TRP 30 HB2 0.01 -0.04 -0.13 -0.04 3.23 3.03 1xr4A1 TRP 30 HB3 0.00 0.05 0.02 -0.04 3.23 3.26 1xr4A1 TRP 30 HD1 0.02 -0.04 -0.18 -0.04 7.22 6.98 1xr4A1 TRP 30 HE1 0.02 0.01 -0.01 -0.04 10.20 10.18 1xr4A1 TRP 30 HE3 -0.01 -0.04 -0.02 -0.04 7.59 7.48 1xr4A1 TRP 30 HZ2 -0.00 0.01 0.05 -0.04 7.44 7.46 1xr4A1 TRP 30 HZ3 -0.01 0.03 -0.01 -0.04 7.13 7.10 1xr4A1 TRP 30 HH2 -0.01 0.08 0.07 -0.04 7.19 7.28 1xr4A1 LEU 31 H -0.49 0.71 -0.30 -0.55 8.37 7.74 1xr4A1 LEU 31 HA 0.05 0.07 0.45 -0.75 4.35 4.16 1xr4A1 LEU 31 HB2 -0.22 0.10 0.03 -0.04 1.64 1.50 1xr4A1 LEU 31 HB3 -0.07 -0.08 -0.00 -0.04 1.64 1.46 1xr4A1 LEU 31 HG -0.35 0.03 0.05 -0.04 1.64 1.33 1xr4A1 LEU 31 HD13 -0.09 0.01 0.01 -0.04 0.93 0.82 1xr4A1 LEU 31 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.94 1xr4A1 ALA 32 H -0.08 0.52 -0.18 -0.55 8.40 8.11 1xr4A1 ALA 32 HA -0.03 -0.00 0.43 -0.75 4.34 3.98 1xr4A1 ALA 32 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 1xr4A1 SER 33 H 0.03 0.40 -0.54 -0.55 8.46 7.81 1xr4A1 SER 33 HA 0.01 0.14 0.89 -0.75 4.49 4.78 1xr4A1 SER 33 HB2 0.02 0.10 -0.05 -0.04 3.95 3.99 1xr4A1 SER 33 HB3 0.06 0.10 0.10 -0.04 3.93 4.14 1xr4A1 GLU 34 H 0.01 0.17 0.15 -0.55 8.60 8.38 1xr4A1 GLU 34 HA 0.02 0.22 0.34 -0.75 4.29 4.12 1xr4A1 GLU 34 HB2 -0.01 0.04 0.12 -0.04 2.09 2.20 1xr4A1 GLU 34 HB3 0.00 0.06 0.04 -0.04 1.99 2.05 1xr4A1 GLU 34 HG2 -0.01 -0.05 0.08 -0.04 2.34 2.32 1xr4A1 GLU 34 HG3 -0.01 0.01 -0.09 -0.04 2.34 2.21 1xr4A1 THR 35 H 0.01 -0.00 -0.13 -0.55 8.28 7.61 1xr4A1 THR 35 HA -0.02 0.17 0.75 -0.75 4.39 4.54 1xr4A1 THR 35 HB 0.00 -0.03 0.08 -0.04 4.32 4.33 1xr4A1 THR 35 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 1xr4A1 GLU 36 H 0.04 0.02 -0.10 -0.55 8.60 8.02 1xr4A1 GLU 36 HA 0.04 0.05 0.33 -0.75 4.29 3.95 1xr4A1 GLU 36 HB2 0.07 -0.10 0.14 -0.04 2.09 2.16 1xr4A1 GLU 36 HB3 0.16 0.26 0.16 -0.04 1.99 2.53 1xr4A1 GLU 36 HG2 0.10 0.02 0.05 -0.04 2.34 2.47 1xr4A1 GLU 36 HG3 0.06 -0.01 0.04 -0.04 2.34 2.39 1xr4A1 LYS 37 H 0.11 0.40 -0.19 -0.55 8.42 8.19 1xr4A1 LYS 37 HA 0.19 0.05 0.23 -0.75 4.32 4.03 1xr4A1 LYS 37 HB2 0.29 -0.03 -0.00 -0.04 1.87 2.08 1xr4A1 LYS 37 HB3 0.26 0.18 -0.05 -0.04 1.79 2.14 1xr4A1 LYS 37 HG2 0.05 -0.03 -0.03 -0.04 1.46 1.41 1xr4A1 LYS 37 HG3 0.04 -0.01 -0.21 -0.04 1.46 1.24 1xr4A1 LYS 37 HD2 0.09 -0.04 -0.03 -0.04 1.69 1.67 1xr4A1 LYS 37 HD3 0.07 0.10 -0.02 -0.04 1.68 1.78 1xr4A1 LYS 37 HE2 0.01 -0.07 0.03 -0.04 2.99 2.92 1xr4A1 LYS 37 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1xr4A1 ARG 38 H 0.01 0.17 -0.37 -0.55 8.46 7.72 1xr4A1 ARG 38 HA -0.09 0.11 0.77 -0.75 4.34 4.38 1xr4A1 ARG 38 HB2 -0.06 0.09 0.15 -0.04 1.90 2.04 1xr4A1 ARG 38 HB3 -0.14 -0.09 0.04 -0.04 1.80 1.57 1xr4A1 ARG 38 HG2 -0.25 -0.04 0.03 -0.04 1.67 1.37 1xr4A1 ARG 38 HG3 -0.09 -0.02 -0.03 -0.04 1.67 1.49 1xr4A1 ARG 38 HD2 -0.07 0.21 0.14 -0.04 3.22 3.46 1xr4A1 ARG 38 HD3 -0.11 -0.08 0.05 -0.04 3.22 3.04 1xr4A1 ARG 39 H 0.00 0.48 0.03 -0.55 8.46 8.42 1xr4A1 ARG 39 HA -0.02 0.19 0.82 -0.75 4.34 4.58 1xr4A1 ARG 39 HB2 -0.03 0.02 -0.02 -0.04 1.90 1.83 1xr4A1 ARG 39 HB3 -0.07 -0.04 0.12 -0.04 1.80 1.76 1xr4A1 ARG 39 HG2 -0.10 -0.01 -0.12 -0.04 1.67 1.41 1xr4A1 ARG 39 HG3 -0.06 0.01 -0.06 -0.04 1.67 1.52 1xr4A1 ARG 39 HD2 -0.08 -0.03 -0.01 -0.04 3.22 3.05 1xr4A1 ARG 39 HD3 -0.05 -0.04 -0.02 -0.04 3.22 3.07 1xr4A1 ARG 40 H -0.00 0.51 0.03 -0.55 8.46 8.45 1xr4A1 ARG 40 HA -0.02 -0.04 0.36 -0.75 4.34 3.88 1xr4A1 ARG 40 HB2 -0.13 0.02 0.04 -0.04 1.90 1.78 1xr4A1 ARG 40 HB3 -0.04 -0.08 0.13 -0.04 1.80 1.77 1xr4A1 ARG 40 HG2 -0.09 0.09 0.02 -0.04 1.67 1.65 1xr4A1 ARG 40 HG3 -0.22 0.04 -0.04 -0.04 1.67 1.42 1xr4A1 ARG 40 HD2 -0.63 -0.01 -0.02 -0.04 3.22 2.52 1xr4A1 ARG 40 HD3 -0.42 -0.13 -0.06 -0.04 3.22 2.57 1xr4A1 LYS 41 H -0.04 0.07 -0.37 -0.55 8.42 7.53 1xr4A1 LYS 41 HA -0.06 0.20 0.48 -0.75 4.32 4.19 1xr4A1 LYS 41 HB2 0.02 0.03 -0.04 -0.04 1.87 1.84 1xr4A1 LYS 41 HB3 -0.03 -0.07 -0.08 -0.04 1.79 1.57 1xr4A1 LYS 41 HG2 -0.19 0.06 0.01 -0.04 1.46 1.30 1xr4A1 LYS 41 HG3 -0.15 -0.09 0.00 -0.04 1.46 1.18 1xr4A1 LYS 41 HD2 -0.12 -0.13 -0.23 -0.04 1.69 1.18 1xr4A1 LYS 41 HD3 -0.17 0.08 -0.33 -0.04 1.68 1.22 1xr4A1 LYS 41 HE2 -0.45 -0.07 0.07 -0.04 2.99 2.50 1xr4A1 LYS 41 HE3 -0.77 -0.16 0.08 -0.04 2.99 2.10 1xr4A1 ILE 42 H 0.00 0.34 -0.10 -0.55 8.25 7.94 1xr4A1 ILE 42 HA 0.16 0.07 0.44 -0.75 4.18 4.10 1xr4A1 ILE 42 HB -0.05 0.08 0.13 -0.04 1.89 2.01 1xr4A1 ILE 42 HG12 -0.21 -0.05 -0.00 -0.04 1.49 1.19 1xr4A1 ILE 42 HG13 -0.03 0.06 0.08 -0.04 1.21 1.27 1xr4A1 ILE 42 HG23 -0.01 -0.05 -0.15 -0.04 0.93 0.69 1xr4A1 ILE 42 HD13 -0.32 -0.04 0.04 -0.04 0.88 0.52 1xr4A1 CYS 43 H 0.17 0.64 0.44 -0.55 8.50 9.20 1xr4A1 CYS 43 HA 0.05 0.12 0.82 -0.75 4.58 4.82 1xr4A1 CYS 43 HB2 0.09 0.03 -0.00 -0.04 2.97 3.04 1xr4A1 CYS 43 HB3 0.06 -0.14 0.03 -0.04 2.97 2.88 1xr4A1 ASP 44 H 0.05 0.18 0.12 -0.55 8.40 8.21 1xr4A1 ASP 44 HA 0.09 0.12 0.50 -0.75 4.63 4.59 1xr4A1 ASP 44 HB2 0.04 -0.01 0.09 -0.04 2.71 2.79 1xr4A1 ASP 44 HB3 0.04 -0.00 0.09 -0.04 2.70 2.80 1xr4A1 SER 45 H 0.06 0.18 -0.14 -0.55 8.46 8.01 1xr4A1 SER 45 HA 0.05 0.23 0.61 -0.75 4.49 4.62 1xr4A1 SER 45 HB2 0.03 0.01 0.13 -0.04 3.95 4.08 1xr4A1 SER 45 HB3 0.04 0.15 -0.18 -0.04 3.93 3.90 1xr4A1 LEU 46 H 0.03 0.23 0.11 -0.55 8.37 8.19 1xr4A1 LEU 46 HA 0.05 0.11 0.43 -0.75 4.35 4.19 1xr4A1 LEU 46 HB2 0.01 0.04 0.07 -0.04 1.64 1.71 1xr4A1 LEU 46 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 1xr4A1 LEU 46 HG -0.02 0.02 -0.25 -0.04 1.64 1.35 1xr4A1 LEU 46 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1xr4A1 LEU 46 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.79 1xr4A1 GLU 47 H 0.03 0.07 -0.16 -0.55 8.60 7.99 1xr4A1 GLU 47 HA 0.05 0.16 0.35 -0.75 4.29 4.09 1xr4A1 GLU 47 HB2 0.03 0.02 0.06 -0.04 2.09 2.16 1xr4A1 GLU 47 HB3 0.03 -0.05 -0.00 -0.04 1.99 1.93 1xr4A1 GLU 47 HG2 0.05 -0.00 -0.16 -0.04 2.34 2.18 1xr4A1 GLU 47 HG3 0.05 0.09 0.01 -0.04 2.34 2.44 1xr4A1 GLU 48 H 0.04 0.03 -0.33 -0.55 8.60 7.80 1xr4A1 GLU 48 HA 0.04 0.10 0.53 -0.75 4.29 4.21 1xr4A1 GLU 48 HB2 0.04 -0.04 0.08 -0.04 2.09 2.13 1xr4A1 GLU 48 HB3 0.05 -0.01 0.13 -0.04 1.99 2.12 1xr4A1 GLU 48 HG2 0.03 0.09 -0.15 -0.04 2.34 2.28 1xr4A1 GLU 48 HG3 0.03 0.02 0.05 -0.04 2.34 2.40 1xr4A1 ALA 49 H 0.06 0.33 -0.15 -0.55 8.40 8.09 1xr4A1 ALA 49 HA 0.04 0.07 0.34 -0.75 4.34 4.04 1xr4A1 ALA 49 HB3 0.09 0.04 0.00 -0.04 1.41 1.50 1xr4A1 ILE 50 H 0.10 0.30 -0.37 -0.55 8.25 7.73 1xr4A1 ILE 50 HA 0.15 0.03 0.25 -0.75 4.18 3.85 1xr4A1 ILE 50 HB 0.12 0.07 0.08 -0.04 1.89 2.12 1xr4A1 ILE 50 HG12 0.17 -0.01 -0.06 -0.04 1.49 1.55 1xr4A1 ILE 50 HG13 0.14 0.04 -0.01 -0.04 1.21 1.34 1xr4A1 ILE 50 HG23 0.16 0.01 -0.17 -0.04 0.93 0.89 1xr4A1 ILE 50 HD13 -0.04 -0.03 -0.12 -0.04 0.88 0.65 1xr4A1 ARG 51 H 0.09 0.36 -0.09 -0.55 8.46 8.26 1xr4A1 ARG 51 HA 0.11 0.09 0.47 -0.75 4.34 4.24 1xr4A1 ARG 51 HB2 0.05 0.03 0.18 -0.04 1.90 2.11 1xr4A1 ARG 51 HB3 0.05 -0.03 0.01 -0.04 1.80 1.79 1xr4A1 ARG 51 HG2 0.07 0.01 0.02 -0.04 1.67 1.73 1xr4A1 ARG 51 HG3 0.07 0.26 0.11 -0.04 1.67 2.07 1xr4A1 ARG 51 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 1xr4A1 ARG 51 HD3 0.04 -0.10 -0.07 -0.04 3.22 3.05 1xr4A1 ARG 52 H 0.04 0.65 -0.03 -0.55 8.46 8.57 1xr4A1 ARG 52 HA 0.02 -0.00 0.39 -0.75 4.34 4.00 1xr4A1 ARG 52 HB2 0.01 0.04 0.05 -0.04 1.90 1.96 1xr4A1 ARG 52 HB3 -0.00 0.00 0.02 -0.04 1.80 1.77 1xr4A1 ARG 52 HG2 0.02 -0.06 0.02 -0.04 1.67 1.61 1xr4A1 ARG 52 HG3 0.03 0.15 0.05 -0.04 1.67 1.85 1xr4A1 ARG 52 HD2 0.02 -0.10 -0.01 -0.04 3.22 3.08 1xr4A1 ARG 52 HD3 0.02 -0.03 -0.09 -0.04 3.22 3.07 1xr4A1 SER 53 H 0.02 0.37 -0.47 -0.55 8.46 7.84 1xr4A1 SER 53 HA -0.05 0.01 0.30 -0.75 4.49 3.99 1xr4A1 SER 53 HB2 -0.13 -0.10 0.04 -0.04 3.95 3.72 1xr4A1 SER 53 HB3 -0.02 0.22 0.08 -0.04 3.93 4.17 1xr4A1 GLY 54 H 0.03 0.42 -0.48 -0.55 8.43 7.85 1xr4A1 GLY 54 HA2 0.04 0.02 0.26 -0.51 4.01 3.82 1xr4A1 GLY 54 HA3 0.01 0.04 0.40 -0.51 4.01 3.95 1xr4A1 LEU 55 H 0.02 0.09 -0.33 -0.55 8.37 7.61 1xr4A1 LEU 55 HA -0.02 0.03 0.28 -0.75 4.35 3.88 1xr4A1 LEU 55 HB2 -0.06 0.01 0.04 -0.04 1.64 1.58 1xr4A1 LEU 55 HB3 -0.24 -0.03 -0.08 -0.04 1.64 1.25 1xr4A1 LEU 55 HG -0.11 -0.05 -0.03 -0.04 1.64 1.42 1xr4A1 LEU 55 HD13 -0.74 -0.03 -0.10 -0.04 0.93 0.02 1xr4A1 LEU 55 HD23 -0.13 0.04 0.02 -0.04 0.89 0.77 1xr4A1 LYS 56 H 0.05 0.24 0.21 -0.55 8.42 8.36 1xr4A1 LYS 56 HA 0.38 0.09 0.75 -0.75 4.32 4.79 1xr4A1 LYS 56 HB2 0.08 0.01 0.04 -0.04 1.87 1.96 1xr4A1 LYS 56 HB3 0.10 -0.04 0.11 -0.04 1.79 1.92 1xr4A1 LYS 56 HG2 0.11 0.02 -0.07 -0.04 1.46 1.48 1xr4A1 LYS 56 HG3 0.08 0.35 -0.23 -0.04 1.46 1.61 1xr4A1 LYS 56 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 1xr4A1 LYS 56 HD3 0.04 -0.02 0.00 -0.04 1.68 1.67 1xr4A1 LYS 56 HE2 0.04 -0.01 0.03 -0.04 2.99 3.01 1xr4A1 LYS 56 HE3 0.05 -0.01 0.03 -0.04 2.99 3.02 1xr4A1 ASN 57 H 0.20 0.08 0.15 -0.55 8.53 8.41 1xr4A1 ASN 57 HA 0.23 0.08 0.58 -0.75 4.76 4.90 1xr4A1 ASN 57 HB2 0.07 -0.05 0.13 -0.04 2.88 2.99 1xr4A1 ASN 57 HB3 0.08 0.07 0.04 -0.04 2.79 2.94 1xr4A1 ASN 57 HD21 -0.02 0.12 0.09 -0.04 7.03 7.18 1xr4A1 ASN 57 HD22 0.02 -0.03 0.05 -0.04 7.74 7.74 1xr4A1 GLY 58 H 0.08 0.31 0.06 -0.55 8.43 8.34 1xr4A1 GLY 58 HA2 0.05 0.23 0.24 -0.51 4.01 4.02 1xr4A1 GLY 58 HA3 0.04 0.07 0.41 -0.51 4.01 4.02 1xr4A1 THR 60 HA 0.00 -0.03 0.42 -0.75 4.39 4.02 1xr4A1 THR 60 HB -0.05 0.11 0.31 -0.04 4.32 4.65 1xr4A1 THR 60 HG23 -0.05 -0.05 -0.26 -0.04 1.22 0.81 1xr4A1 ILE 61 H 0.02 0.62 0.39 -0.55 8.25 8.72 1xr4A1 ILE 61 HA -0.08 0.22 1.06 -0.75 4.18 4.63 1xr4A1 ILE 61 HB 0.11 -0.00 0.14 -0.04 1.89 2.10 1xr4A1 ILE 61 HG12 0.06 0.16 0.09 -0.04 1.49 1.76 1xr4A1 ILE 61 HG13 0.15 -0.17 -0.17 -0.04 1.21 0.98 1xr4A1 ILE 61 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 1xr4A1 ILE 61 HD13 0.12 -0.01 -0.09 -0.04 0.88 0.87 1xr4A1 SER 62 H -0.22 0.49 0.42 -0.55 8.46 8.61 1xr4A1 SER 62 HA 0.04 0.06 0.64 -0.75 4.49 4.48 1xr4A1 SER 62 HB2 0.03 0.09 0.20 -0.04 3.95 4.23 1xr4A1 SER 62 HB3 -0.02 0.07 -0.23 -0.04 3.93 3.71 1xr4A1 PHE 63 H 0.18 0.43 0.35 -0.55 8.34 8.75 1xr4A1 PHE 63 HA 0.10 0.34 0.84 -0.75 4.62 5.15 1xr4A1 PHE 63 HB2 -0.00 -0.13 0.05 -0.04 3.15 3.04 1xr4A1 PHE 63 HB3 -0.01 -0.01 0.17 -0.04 3.06 3.16 1xr4A1 PHE 63 HD2 0.01 -0.08 -0.10 -0.04 7.28 7.07 1xr4A1 PHE 63 HE2 -0.09 0.08 -0.14 -0.04 7.38 7.19 1xr4A1 PHE 63 HZ -0.27 0.07 -0.04 -0.04 7.32 7.04 1xr4A1 HIS 64 H 0.11 0.27 0.32 -0.55 8.41 8.56 1xr4A1 HIS 64 HA 0.17 0.14 0.93 -0.75 4.63 5.11 1xr4A1 HIS 64 HB2 0.09 -0.13 0.09 -0.04 3.26 3.27 1xr4A1 HIS 64 HB3 0.08 0.13 -0.04 -0.04 3.20 3.34 1xr4A1 HIS 64 HD2 0.09 0.07 0.13 -0.04 6.97 7.22 1xr4A1 HIS 64 HE1 -0.67 0.06 -0.03 -0.04 7.75 7.06 1xr4A1 HIS 65 H 0.13 0.14 0.15 -0.55 8.41 8.30 1xr4A1 HIS 65 HA -0.02 0.32 1.00 -0.75 4.63 5.17 1xr4A1 HIS 65 HB2 0.02 0.02 0.12 -0.04 3.26 3.38 1xr4A1 HIS 65 HB3 0.01 0.07 -0.03 -0.04 3.20 3.21 1xr4A1 HIS 65 HD2 -0.01 0.00 -0.07 -0.04 6.97 6.85 1xr4A1 HIS 65 HE1 -1.92 0.03 -0.03 -0.04 7.75 5.79 1xr4A1 ALA 66 H 0.21 0.13 -0.11 -0.55 8.40 8.09 1xr4A1 ALA 66 HA -0.27 0.09 0.35 -0.75 4.34 3.75 1xr4A1 ALA 66 HB3 -0.28 0.03 0.10 -0.04 1.41 1.23 1xr4A1 PHE 67 H -0.08 0.06 -0.49 -0.55 8.34 7.28 1xr4A1 PHE 67 HA 0.00 0.21 0.69 -0.75 4.62 4.77 1xr4A1 PHE 67 HB2 -0.03 -0.01 0.05 -0.04 3.15 3.12 1xr4A1 PHE 67 HB3 -0.01 -0.08 -0.01 -0.04 3.06 2.91 1xr4A1 PHE 67 HD2 -0.08 -0.02 -0.06 -0.04 7.28 7.08 1xr4A1 PHE 67 HE2 0.06 0.25 -0.05 -0.04 7.38 7.59 1xr4A1 PHE 67 HZ 0.04 0.03 -0.29 -0.04 7.32 7.06 1xr4A1 ARG 68 H 0.05 0.41 -0.14 -0.55 8.46 8.23 1xr4A1 ARG 68 HA 0.11 0.09 0.30 -0.75 4.34 4.08 1xr4A1 ARG 68 HB2 0.08 0.15 -0.60 -0.04 1.90 1.49 1xr4A1 ARG 68 HB3 0.10 -0.33 0.22 -0.04 1.80 1.74 1xr4A1 ARG 68 HG2 0.17 -0.05 0.02 -0.04 1.67 1.77 1xr4A1 ARG 68 HG3 0.03 0.06 -0.09 -0.04 1.67 1.63 1xr4A1 ARG 68 HD2 0.14 -0.04 -0.00 -0.04 3.22 3.28 1xr4A1 ARG 68 HD3 0.33 -0.02 0.02 -0.04 3.22 3.50 1xr4A1 GLY 69 H 0.07 0.18 0.18 -0.55 8.43 8.31 1xr4A1 GLY 69 HA2 -0.01 -0.06 0.45 -0.51 4.01 3.89 1xr4A1 GLY 69 HA3 0.03 0.05 0.37 -0.51 4.01 3.94 1xr4A1 GLY 70 H 0.06 0.34 -0.22 -0.55 8.43 8.06 1xr4A1 GLY 70 HA2 0.00 0.19 0.65 -0.51 4.01 4.34 1xr4A1 GLY 70 HA3 0.03 -0.12 0.29 -0.51 4.01 3.71 1xr4A1 ASP 71 H 0.03 0.29 -0.46 -0.55 8.40 7.72 1xr4A1 ASP 71 HA 0.05 0.06 0.52 -0.75 4.63 4.51 1xr4A1 ASP 71 HB2 0.14 -0.02 0.01 -0.04 2.71 2.81 1xr4A1 ASP 71 HB3 0.06 0.01 -0.01 -0.04 2.70 2.73 1xr4A1 LYS 72 H -0.11 0.42 0.33 -0.55 8.42 8.51 1xr4A1 LYS 72 HA -0.07 0.17 0.80 -0.75 4.32 4.48 1xr4A1 LYS 72 HB2 -0.14 0.03 -0.18 -0.04 1.87 1.55 1xr4A1 LYS 72 HB3 -0.09 0.00 0.04 -0.04 1.79 1.71 1xr4A1 LYS 72 HG2 -0.06 0.01 -0.17 -0.04 1.46 1.19 1xr4A1 LYS 72 HG3 -0.08 0.15 -0.43 -0.04 1.46 1.05 1xr4A1 LYS 72 HD2 -0.09 0.01 -0.21 -0.04 1.69 1.36 1xr4A1 LYS 72 HD3 -0.07 -0.03 -0.07 -0.04 1.68 1.47 1xr4A1 LYS 72 HE2 -0.04 -0.07 -0.03 -0.04 2.99 2.81 1xr4A1 LYS 72 HE3 -0.04 -0.02 -0.07 -0.04 2.99 2.82 1xr4A1 VAL 73 H -0.06 -0.05 0.20 -0.55 8.24 7.78 1xr4A1 VAL 73 HA -0.04 0.18 0.30 -0.75 4.13 3.82 1xr4A1 VAL 73 HB 0.07 -0.10 0.21 -0.04 2.12 2.26 1xr4A1 VAL 73 HG13 0.29 0.02 -0.08 -0.04 0.97 1.16 1xr4A1 VAL 73 HG23 -0.08 0.01 0.16 -0.04 0.95 1.00 1xr4A1 VAL 74 H -0.19 -0.06 -0.04 -0.55 8.24 7.40 1xr4A1 VAL 74 HA -1.35 0.11 0.40 -0.75 4.13 2.53 1xr4A1 VAL 74 HB -0.50 -0.07 0.01 -0.04 2.12 1.51 1xr4A1 VAL 74 HG13 -0.76 0.02 -0.17 -0.04 0.97 0.02 1xr4A1 VAL 74 HG23 -0.83 -0.02 0.03 -0.04 0.95 0.09 1xr4A1 ASN 75 H -0.14 -0.01 -0.38 -0.55 8.53 7.45 1xr4A1 ASN 75 HA -0.14 0.07 0.13 -0.75 4.76 4.06 1xr4A1 ASN 75 HB2 -0.11 0.07 0.04 -0.04 2.88 2.84 1xr4A1 ASN 75 HB3 -0.15 0.01 0.08 -0.04 2.79 2.69 1xr4A1 ASN 75 HD21 -0.21 0.49 0.21 -0.04 7.03 7.48 1xr4A1 ASN 75 HD22 -0.16 -0.00 0.05 -0.04 7.74 7.58 1xr4A1 VAL 77 HA -0.18 -0.15 0.17 -0.75 4.13 3.22 1xr4A1 VAL 77 HB 0.01 0.14 0.09 -0.04 2.12 2.31 1xr4A1 VAL 77 HG13 -0.83 -0.02 0.01 -0.04 0.97 0.09 1xr4A1 VAL 77 HG23 -0.15 -0.02 0.04 -0.04 0.95 0.77 1xr4A1 ALA 79 HA 0.03 -0.07 0.35 -0.75 4.34 3.89 1xr4A1 ALA 79 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.38 1xr4A1 LYS 80 H -0.08 0.26 -0.81 -0.55 8.42 7.23 1xr4A1 LYS 80 HA -0.01 -0.02 0.42 -0.75 4.32 3.96 1xr4A1 LYS 80 HB2 -0.07 0.06 0.05 -0.04 1.87 1.87 1xr4A1 LYS 80 HB3 -0.03 0.06 -0.06 -0.04 1.79 1.72 1xr4A1 LYS 80 HG2 -0.01 -0.03 -0.02 -0.04 1.46 1.36 1xr4A1 LYS 80 HG3 -0.01 -0.11 -0.08 -0.04 1.46 1.21 1xr4A1 LYS 80 HD2 0.03 -0.12 -0.05 -0.04 1.69 1.51 1xr4A1 LYS 80 HD3 0.03 0.12 -0.00 -0.04 1.68 1.78 1xr4A1 LYS 80 HE2 0.02 0.06 0.02 -0.04 2.99 3.04 1xr4A1 LYS 80 HE3 0.01 0.03 0.00 -0.04 2.99 2.98 1xr4A1 LEU 81 H -0.09 0.60 0.26 -0.55 8.37 8.59 1xr4A1 LEU 81 HA 0.25 0.05 0.40 -0.75 4.35 4.30 1xr4A1 LEU 81 HB2 -0.11 -0.00 -0.05 -0.04 1.64 1.44 1xr4A1 LEU 81 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.60 1xr4A1 LEU 81 HG -0.19 0.12 0.06 -0.04 1.64 1.58 1xr4A1 LEU 81 HD13 -0.20 -0.02 -0.07 -0.04 0.93 0.61 1xr4A1 LEU 81 HD23 -0.38 -0.01 -0.06 -0.04 0.89 0.41 1xr4A1 ALA 82 H -0.09 0.06 -0.41 -0.55 8.40 7.41 1xr4A1 ALA 82 HA 0.03 0.13 0.52 -0.75 4.34 4.26 1xr4A1 ALA 82 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.40 1xr4A1 GLU 83 H 0.02 0.50 -0.02 -0.55 8.60 8.54 1xr4A1 GLU 83 HA 0.02 -0.00 0.31 -0.75 4.29 3.86 1xr4A1 GLU 83 HB2 0.01 0.09 0.18 -0.04 2.09 2.33 1xr4A1 GLU 83 HB3 0.01 -0.11 0.12 -0.04 1.99 1.97 1xr4A1 GLU 83 HG2 0.02 -0.09 0.02 -0.04 2.34 2.25 1xr4A1 GLU 83 HG3 0.02 0.38 0.12 -0.04 2.34 2.82 1xr4A1 GLY 85 HA2 -0.02 0.05 0.18 -0.51 4.01 3.72 1xr4A1 GLY 85 HA3 -0.09 -0.16 0.32 -0.51 4.01 3.58 1xr4A1 PHE 86 H 0.11 0.66 0.27 -0.55 8.34 8.83 1xr4A1 PHE 86 HA 0.00 -0.05 0.61 -0.75 4.62 4.43 1xr4A1 PHE 86 HB2 -0.02 0.06 0.09 -0.04 3.15 3.24 1xr4A1 PHE 86 HB3 0.00 -0.04 -0.05 -0.04 3.06 2.94 1xr4A1 PHE 86 HD2 0.00 0.02 -0.06 -0.04 7.28 7.20 1xr4A1 PHE 86 HE2 0.02 -0.03 -0.28 -0.04 7.38 7.05 1xr4A1 PHE 86 HZ 0.02 0.10 -0.17 -0.04 7.32 7.23 1xr4A1 ARG 87 H 0.17 0.09 0.27 -0.55 8.46 8.44 1xr4A1 ARG 87 HA 0.08 0.25 0.86 -0.75 4.34 4.78 1xr4A1 ARG 87 HB2 0.05 -0.10 0.07 -0.04 1.90 1.87 1xr4A1 ARG 87 HB3 0.05 0.01 0.06 -0.04 1.80 1.87 1xr4A1 ARG 87 HG2 0.03 0.16 -0.40 -0.04 1.67 1.42 1xr4A1 ARG 87 HG3 0.02 -0.09 -0.05 -0.04 1.67 1.51 1xr4A1 ARG 87 HD2 0.03 -0.07 -0.01 -0.04 3.22 3.12 1xr4A1 ARG 87 HD3 0.05 0.07 -0.22 -0.04 3.22 3.08 1xr4A1 ASP 88 H 0.06 0.72 0.15 -0.55 8.40 8.78 1xr4A1 ASP 88 HA 0.05 0.03 0.23 -0.75 4.63 4.18 1xr4A1 ASP 88 HB2 0.06 0.05 -0.32 -0.04 2.71 2.45 1xr4A1 ASP 88 HB3 0.05 -0.00 0.16 -0.04 2.70 2.86 1xr4A1 LEU 89 H 0.06 0.47 -0.20 -0.55 8.37 8.16 1xr4A1 LEU 89 HA 0.04 0.05 0.47 -0.75 4.35 4.16 1xr4A1 LEU 89 HB2 0.03 0.03 0.05 -0.04 1.64 1.70 1xr4A1 LEU 89 HB3 0.01 0.01 -0.01 -0.04 1.64 1.61 1xr4A1 LEU 89 HG 0.07 0.08 -0.16 -0.04 1.64 1.59 1xr4A1 LEU 89 HD13 -0.10 -0.02 -0.11 -0.04 0.93 0.66 1xr4A1 LEU 89 HD23 -0.05 -0.03 -0.03 -0.04 0.89 0.73 1xr4A1 THR 90 H 0.03 0.28 0.04 -0.55 8.28 8.08 1xr4A1 THR 90 HA 0.08 0.14 0.91 -0.75 4.39 4.77 1xr4A1 THR 90 HB 0.03 0.03 0.10 -0.04 4.32 4.44 1xr4A1 THR 90 HG23 0.13 -0.03 -0.25 -0.04 1.22 1.02 1xr4A1 LEU 91 H 0.10 0.79 0.24 -0.55 8.37 8.96 1xr4A1 LEU 91 HA 0.12 0.19 0.91 -0.75 4.35 4.81 1xr4A1 LEU 91 HB2 0.07 0.04 -0.06 -0.04 1.64 1.65 1xr4A1 LEU 91 HB3 0.06 0.05 0.21 -0.04 1.64 1.92 1xr4A1 LEU 91 HG 0.08 -0.14 -0.15 -0.04 1.64 1.38 1xr4A1 LEU 91 HD13 0.20 0.02 -0.10 -0.04 0.93 1.01 1xr4A1 LEU 91 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 1xr4A1 ALA 92 H 0.11 0.78 0.22 -0.55 8.40 8.97 1xr4A1 ALA 92 HA 0.17 0.40 0.99 -0.75 4.34 5.15 1xr4A1 ALA 92 HB3 0.03 -0.00 -0.00 -0.04 1.41 1.40 1xr4A1 SER 93 H 0.16 0.13 -0.23 -0.55 8.46 7.97 1xr4A1 SER 93 HA 0.24 -0.01 0.81 -0.75 4.49 4.78 1xr4A1 SER 93 HB2 0.05 0.06 0.02 -0.04 3.95 4.05 1xr4A1 SER 93 HB3 0.03 -0.02 -0.16 -0.04 3.93 3.73 1xr4A1 SER 94 H 0.17 0.34 0.20 -0.55 8.46 8.63 1xr4A1 SER 94 HA 0.20 0.17 0.50 -0.75 4.49 4.61 1xr4A1 SER 94 HB2 0.06 -0.06 0.14 -0.04 3.95 4.05 1xr4A1 SER 94 HB3 0.17 0.14 0.20 -0.04 3.93 4.40 1xr4A1 SER 95 H 0.01 0.18 -0.20 -0.55 8.46 7.91 1xr4A1 SER 95 HA -0.07 -0.05 0.53 -0.75 4.49 4.15 1xr4A1 SER 95 HB2 -0.84 -0.01 -0.38 -0.04 3.95 2.67 1xr4A1 SER 95 HB3 -0.35 -0.01 -0.17 -0.04 3.93 3.36 1xr4A1 LEU 96 H -0.00 0.42 0.16 -0.55 8.37 8.41 1xr4A1 LEU 96 HA 0.26 0.10 0.89 -0.75 4.35 4.85 1xr4A1 LEU 96 HB2 0.04 0.16 0.14 -0.04 1.64 1.94 1xr4A1 LEU 96 HB3 0.13 0.04 0.02 -0.04 1.64 1.79 1xr4A1 LEU 96 HG -0.01 -0.12 -0.32 -0.04 1.64 1.14 1xr4A1 LEU 96 HD13 -0.01 0.04 -0.07 -0.04 0.93 0.84 1xr4A1 LEU 96 HD23 -0.24 0.02 -0.05 -0.04 0.89 0.58 1xr4A1 ILE 97 H 0.26 0.16 0.07 -0.55 8.25 8.20 1xr4A1 ILE 97 HA 0.02 0.17 0.63 -0.75 4.18 4.25 1xr4A1 ILE 97 HB -0.07 -0.14 0.11 -0.04 1.89 1.75 1xr4A1 ILE 97 HG12 -0.17 0.08 -0.05 -0.04 1.49 1.31 1xr4A1 ILE 97 HG13 -0.87 -0.09 -0.05 -0.04 1.21 0.15 1xr4A1 ILE 97 HG23 0.04 0.02 -0.24 -0.04 0.93 0.71 1xr4A1 ILE 97 HD13 -0.31 -0.00 -0.02 -0.04 0.88 0.51 1xr4A1 ASP 98 H -0.00 0.18 0.10 -0.55 8.40 8.13 1xr4A1 ASP 98 HA 0.09 0.23 0.39 -0.75 4.63 4.58 1xr4A1 ASP 98 HB2 0.09 0.03 0.14 -0.04 2.71 2.92 1xr4A1 ASP 98 HB3 0.05 -0.05 -0.02 -0.04 2.70 2.65 1xr4A1 ALA 99 H -0.06 0.09 -0.04 -0.55 8.40 7.84 1xr4A1 ALA 99 HA 0.17 0.12 0.67 -0.75 4.34 4.55 1xr4A1 ALA 99 HB3 -0.10 0.04 0.13 -0.04 1.41 1.43 1xr4A1 HIS 100 H -0.12 0.23 -0.70 -0.55 8.41 7.28 1xr4A1 HIS 100 HA -0.23 0.23 0.78 -0.75 4.63 4.65 1xr4A1 HIS 100 HB2 -0.04 0.16 0.08 -0.04 3.26 3.43 1xr4A1 HIS 100 HB3 -0.10 0.02 0.14 -0.04 3.20 3.22 1xr4A1 HIS 100 HD2 -0.18 0.11 -0.14 -0.04 6.97 6.71 1xr4A1 HIS 100 HE1 -0.03 0.07 0.04 -0.04 7.75 7.78 1xr4A1 TRP 101 H 0.01 0.28 -0.36 -0.55 7.97 7.36 1xr4A1 TRP 101 HA 0.01 -0.02 0.52 -0.75 4.62 4.37 1xr4A1 TRP 101 HB2 -0.01 -0.01 0.10 -0.04 3.23 3.27 1xr4A1 TRP 101 HB3 -0.01 -0.07 0.23 -0.04 3.23 3.34 1xr4A1 TRP 101 HD1 -0.03 0.21 0.24 -0.04 7.22 7.60 1xr4A1 TRP 101 HE1 -0.02 -0.01 0.05 -0.04 10.20 10.17 1xr4A1 TRP 101 HE3 -0.03 -0.07 -0.37 -0.04 7.59 7.07 1xr4A1 TRP 101 HZ2 -0.02 0.00 0.01 -0.04 7.44 7.39 1xr4A1 TRP 101 HZ3 -0.04 0.02 -0.06 -0.04 7.13 7.01 1xr4A1 TRP 101 HH2 -0.02 0.02 -0.01 -0.04 7.19 7.14 1xr4A1 PRO 102 HA -0.30 0.05 0.43 -0.51 4.44 4.11 1xr4A1 PRO 102 HB2 -0.34 0.10 -0.08 -0.04 2.28 1.91 1xr4A1 PRO 102 HB3 -0.51 0.06 0.09 -0.04 2.02 1.62 1xr4A1 PRO 102 HG2 -0.74 0.10 0.04 -0.04 2.03 1.39 1xr4A1 PRO 102 HG3 -1.96 0.01 0.03 -0.04 2.03 0.07 1xr4A1 PRO 102 HD2 -0.55 0.06 -0.20 -0.04 3.68 2.95 1xr4A1 PRO 102 HD3 -1.99 0.03 -0.06 -0.04 3.65 1.59 1xr4A1 LEU 103 H -0.08 0.43 -0.58 -0.55 8.37 7.60 1xr4A1 LEU 103 HA 0.11 0.09 0.40 -0.75 4.35 4.19 1xr4A1 LEU 103 HB2 0.02 0.17 0.08 -0.04 1.64 1.87 1xr4A1 LEU 103 HB3 0.03 0.00 -0.07 -0.04 1.64 1.56 1xr4A1 LEU 103 HG -0.07 -0.04 -0.05 -0.04 1.64 1.44 1xr4A1 LEU 103 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 1xr4A1 LEU 103 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.77 1xr4A1 ILE 104 H 0.05 0.44 -0.22 -0.55 8.25 7.97 1xr4A1 ILE 104 HA 0.04 0.07 0.33 -0.75 4.18 3.87 1xr4A1 ILE 104 HB 0.11 0.01 0.10 -0.04 1.89 2.08 1xr4A1 ILE 104 HG12 0.07 0.00 0.02 -0.04 1.49 1.55 1xr4A1 ILE 104 HG13 0.11 -0.04 0.10 -0.04 1.21 1.34 1xr4A1 ILE 104 HG23 0.05 0.01 -0.13 -0.04 0.93 0.82 1xr4A1 ILE 104 HD13 0.16 -0.03 -0.10 -0.04 0.88 0.87 1xr4A1 GLU 105 H -0.05 0.18 -0.15 -0.55 8.60 8.03 1xr4A1 GLU 105 HA -0.01 0.07 0.46 -0.75 4.29 4.06 1xr4A1 GLU 105 HB2 -0.24 0.11 0.09 -0.04 2.09 2.00 1xr4A1 GLU 105 HB3 -0.08 0.04 -0.00 -0.04 1.99 1.90 1xr4A1 GLU 105 HG2 0.05 -0.07 0.04 -0.04 2.34 2.31 1xr4A1 GLU 105 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1xr4A1 HIS 106 H -0.25 0.27 -0.23 -0.55 8.41 7.66 1xr4A1 HIS 106 HA 0.01 0.07 0.45 -0.75 4.63 4.41 1xr4A1 HIS 106 HB2 -0.02 0.09 0.08 -0.04 3.26 3.37 1xr4A1 HIS 106 HB3 -0.01 -0.03 -0.06 -0.04 3.20 3.06 1xr4A1 HIS 106 HD2 -0.10 -0.12 -0.19 -0.04 6.97 6.52 1xr4A1 HIS 106 HE1 -0.04 -0.02 0.02 -0.04 7.75 7.67 1xr4A1 ILE 107 H 0.07 0.58 -0.11 -0.55 8.25 8.24 1xr4A1 ILE 107 HA 0.06 0.07 0.54 -0.75 4.18 4.10 1xr4A1 ILE 107 HB 0.04 0.03 0.13 -0.04 1.89 2.05 1xr4A1 ILE 107 HG12 0.04 0.04 -0.09 -0.04 1.49 1.45 1xr4A1 ILE 107 HG13 0.06 0.02 -0.02 -0.04 1.21 1.23 1xr4A1 ILE 107 HG23 0.03 0.04 -0.10 -0.04 0.93 0.86 1xr4A1 ILE 107 HD13 0.03 -0.05 -0.18 -0.04 0.88 0.64 1xr4A1 LYS 108 H 0.03 0.46 -0.08 -0.55 8.42 8.28 1xr4A1 LYS 108 HA 0.03 0.10 0.47 -0.75 4.32 4.16 1xr4A1 LYS 108 HB2 0.02 0.03 0.22 -0.04 1.87 2.10 1xr4A1 LYS 108 HB3 0.02 -0.05 0.01 -0.04 1.79 1.73 1xr4A1 LYS 108 HG2 0.02 0.03 0.06 -0.04 1.46 1.53 1xr4A1 LYS 108 HG3 0.02 0.08 0.05 -0.04 1.46 1.58 1xr4A1 LYS 108 HD2 0.02 -0.10 -0.09 -0.04 1.69 1.48 1xr4A1 LYS 108 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 1xr4A1 LYS 108 HE2 0.01 -0.07 -0.03 -0.04 2.99 2.87 1xr4A1 LYS 108 HE3 0.01 0.04 -0.01 -0.04 2.99 3.00 1xr4A1 ASN 109 H 0.05 0.33 -0.32 -0.55 8.53 8.05 1xr4A1 ASN 109 HA 0.03 0.11 0.69 -0.75 4.76 4.83 1xr4A1 ASN 109 HB2 0.08 0.01 0.13 -0.04 2.88 3.06 1xr4A1 ASN 109 HB3 0.05 -0.01 0.14 -0.04 2.79 2.93 1xr4A1 ASN 109 HD21 0.02 -0.11 -0.04 -0.04 7.03 6.86 1xr4A1 ASN 109 HD22 0.06 -0.03 -0.07 -0.04 7.74 7.66 1xr4A1 GLY 110 H 0.05 0.33 -0.45 -0.55 8.43 7.81 1xr4A1 GLY 110 HA2 0.04 0.12 0.26 -0.51 4.01 3.91 1xr4A1 GLY 110 HA3 0.04 0.06 0.39 -0.51 4.01 3.99 1xr4A1 VAL 111 H 0.07 0.33 -0.16 -0.55 8.24 7.93 1xr4A1 VAL 111 HA 0.07 0.28 0.49 -0.75 4.13 4.21 1xr4A1 VAL 111 HB 0.06 -0.10 -0.06 -0.04 2.12 1.98 1xr4A1 VAL 111 HG13 -0.02 0.02 -0.21 -0.04 0.97 0.72 1xr4A1 VAL 111 HG23 0.08 0.03 0.01 -0.04 0.95 1.03 1xr4A1 VAL 112 H 0.06 0.28 -0.25 -0.55 8.24 7.78 1xr4A1 VAL 112 HA 0.04 0.18 0.77 -0.75 4.13 4.37 1xr4A1 VAL 112 HB 0.05 -0.06 -0.14 -0.04 2.12 1.93 1xr4A1 VAL 112 HG13 0.04 0.01 -0.27 -0.04 0.97 0.71 1xr4A1 VAL 112 HG23 0.02 -0.01 -0.30 -0.04 0.95 0.61 1xr4A1 ARG 113 H 0.05 0.55 0.05 -0.55 8.46 8.55 1xr4A1 ARG 113 HA 0.04 0.24 0.93 -0.75 4.34 4.80 1xr4A1 ARG 113 HB2 0.03 -0.02 0.09 -0.04 1.90 1.97 1xr4A1 ARG 113 HB3 0.04 -0.04 -0.04 -0.04 1.80 1.72 1xr4A1 ARG 113 HG2 0.05 0.08 -0.24 -0.04 1.67 1.52 1xr4A1 ARG 113 HG3 0.05 0.01 -0.29 -0.04 1.67 1.40 1xr4A1 ARG 113 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.14 1xr4A1 ARG 113 HD3 0.04 -0.00 0.02 -0.04 3.22 3.23 1xr4A1 GLN 114 H 0.06 0.27 0.15 -0.55 8.47 8.40 1xr4A1 GLN 114 HA 0.04 0.21 0.73 -0.75 4.36 4.58 1xr4A1 GLN 114 HB2 0.07 0.07 -0.20 -0.04 2.15 2.06 1xr4A1 GLN 114 HB3 0.12 -0.08 0.04 -0.04 2.02 2.05 1xr4A1 GLN 114 HG2 0.25 0.00 -0.10 -0.04 2.40 2.51 1xr4A1 GLN 114 HG3 0.17 -0.04 -0.27 -0.04 2.39 2.21 1xr4A1 GLN 114 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 1xr4A1 GLN 114 HE22 0.07 -0.02 -0.04 -0.04 7.69 7.66 1xr4A1 ILE 115 H 0.01 0.33 0.11 -0.55 8.25 8.15 1xr4A1 ILE 115 HA 0.10 0.26 1.00 -0.75 4.18 4.78 1xr4A1 ILE 115 HB -0.01 -0.02 0.08 -0.04 1.89 1.90 1xr4A1 ILE 115 HG12 0.03 0.03 -0.05 -0.04 1.49 1.46 1xr4A1 ILE 115 HG13 0.03 0.01 -0.41 -0.04 1.21 0.80 1xr4A1 ILE 115 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.69 1xr4A1 ILE 115 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.72 1xr4A1 TYR 116 H 0.27 0.56 0.20 -0.55 8.29 8.77 1xr4A1 TYR 116 HA -0.01 0.29 0.75 -0.75 4.56 4.83 1xr4A1 TYR 116 HB2 0.10 -0.02 0.10 -0.04 3.06 3.19 1xr4A1 TYR 116 HB3 0.22 -0.04 -0.04 -0.04 2.98 3.07 1xr4A1 TYR 116 HD2 0.14 -0.07 -0.20 -0.04 7.15 6.98 1xr4A1 TYR 116 HE2 0.04 0.01 -0.10 -0.04 6.85 6.77 1xr4A1 THR 117 H -0.25 0.61 0.28 -0.55 8.28 8.37 1xr4A1 THR 117 HA -0.04 0.31 0.64 -0.75 4.39 4.54 1xr4A1 THR 117 HB -0.01 0.12 -0.30 -0.04 4.32 4.09 1xr4A1 THR 117 HG23 -0.08 -0.01 -0.31 -0.04 1.22 0.78 1xr4A1 SER 118 H -0.06 0.39 0.22 -0.55 8.46 8.47 1xr4A1 SER 118 HA -0.18 0.27 1.12 -0.75 4.49 4.95 1xr4A1 SER 118 HB2 0.00 -0.03 0.25 -0.04 3.95 4.13 1xr4A1 SER 118 HB3 0.25 0.13 0.13 -0.04 3.93 4.40 1xr4A1 GLY 119 H -0.07 0.11 0.20 -0.55 8.43 8.13 1xr4A1 GLY 119 HA2 -0.04 0.21 0.92 -0.51 4.01 4.59 1xr4A1 GLY 119 HA3 -0.04 -0.03 0.32 -0.51 4.01 3.75 1xr4A1 LEU 120 H -0.02 0.63 0.06 -0.55 8.37 8.49 1xr4A1 LEU 120 HA 0.01 0.09 0.57 -0.75 4.35 4.27 1xr4A1 LEU 120 HB2 -0.02 -0.03 -0.12 -0.04 1.64 1.43 1xr4A1 LEU 120 HB3 0.00 -0.01 -0.11 -0.04 1.64 1.47 1xr4A1 LEU 120 HG -0.02 0.04 -0.18 -0.04 1.64 1.45 1xr4A1 LEU 120 HD13 -0.02 0.01 -0.15 -0.04 0.93 0.74 1xr4A1 LEU 120 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.70 1xr4A1 ARG 121 H 0.04 0.18 -0.16 -0.55 8.46 7.97 1xr4A1 ARG 121 HA 0.02 0.31 0.51 -0.75 4.34 4.42 1xr4A1 ARG 121 HB2 0.02 -0.24 0.23 -0.04 1.90 1.87 1xr4A1 ARG 121 HB3 0.01 0.48 0.06 -0.04 1.80 2.31 1xr4A1 ARG 121 HG2 0.03 0.08 -0.10 -0.04 1.67 1.64 1xr4A1 ARG 121 HG3 0.03 -0.21 -0.04 -0.04 1.67 1.40 1xr4A1 ARG 121 HD2 0.02 -0.06 -0.00 -0.04 3.22 3.14 1xr4A1 ARG 121 HD3 0.02 0.27 -0.09 -0.04 3.22 3.38 1xr4A1 GLY 122 H 0.02 0.20 0.16 -0.55 8.43 8.26 1xr4A1 GLY 122 HA2 0.03 0.10 0.37 -0.51 4.01 3.99 1xr4A1 GLY 122 HA3 0.07 -0.03 0.46 -0.51 4.01 3.99 1xr4A1 LYS 123 H 0.08 0.19 0.25 -0.55 8.42 8.38 1xr4A1 LYS 123 HA 0.01 0.10 0.41 -0.75 4.32 4.09 1xr4A1 LYS 123 HB2 0.07 -0.01 0.21 -0.04 1.87 2.09 1xr4A1 LYS 123 HB3 0.04 0.08 0.03 -0.04 1.79 1.90 1xr4A1 LYS 123 HG2 -0.05 0.02 0.06 -0.04 1.46 1.45 1xr4A1 LYS 123 HG3 -0.11 -0.03 0.07 -0.04 1.46 1.35 1xr4A1 LYS 123 HD2 -0.17 0.02 0.02 -0.04 1.69 1.52 1xr4A1 LYS 123 HD3 -0.26 0.01 0.03 -0.04 1.68 1.41 1xr4A1 LYS 123 HE2 -0.09 0.04 -0.01 -0.04 2.99 2.89 1xr4A1 LYS 123 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1xr4A1 LEU 124 H 0.12 0.10 -0.09 -0.55 8.37 7.95 1xr4A1 LEU 124 HA 0.07 0.09 0.44 -0.75 4.35 4.20 1xr4A1 LEU 124 HB2 0.12 -0.00 0.01 -0.04 1.64 1.72 1xr4A1 LEU 124 HB3 0.08 0.10 -0.02 -0.04 1.64 1.76 1xr4A1 LEU 124 HG 0.04 0.01 -0.28 -0.04 1.64 1.37 1xr4A1 LEU 124 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.87 1xr4A1 LEU 124 HD23 0.05 0.03 -0.09 -0.04 0.89 0.85 1xr4A1 GLY 125 H 0.04 0.32 -0.49 -0.55 8.43 7.76 1xr4A1 GLY 125 HA2 0.02 0.03 0.35 -0.51 4.01 3.90 1xr4A1 GLY 125 HA3 0.02 0.22 -0.00 -0.51 4.01 3.74 1xr4A1 GLU 126 H 0.02 0.28 -0.27 -0.55 8.60 8.08 1xr4A1 GLU 126 HA 0.01 0.01 0.42 -0.75 4.29 3.98 1xr4A1 GLU 126 HB2 0.01 0.12 0.17 -0.04 2.09 2.34 1xr4A1 GLU 126 HB3 0.00 0.02 -0.01 -0.04 1.99 1.95 1xr4A1 GLU 126 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.27 1xr4A1 GLU 126 HG3 0.01 0.08 -0.00 -0.04 2.34 2.38 1xr4A1 GLU 127 H 0.03 0.50 -0.14 -0.55 8.60 8.44 1xr4A1 GLU 127 HA 0.02 0.07 0.48 -0.75 4.29 4.10 1xr4A1 GLU 127 HB2 0.04 0.04 0.13 -0.04 2.09 2.25 1xr4A1 GLU 127 HB3 0.03 0.02 0.01 -0.04 1.99 2.01 1xr4A1 GLU 127 HG2 0.03 0.14 0.07 -0.04 2.34 2.53 1xr4A1 GLU 127 HG3 0.04 -0.07 -0.02 -0.04 2.34 2.26 1xr4A1 ILE 128 H 0.02 0.58 -0.07 -0.55 8.25 8.23 1xr4A1 ILE 128 HA 0.02 -0.03 0.58 -0.75 4.18 3.99 1xr4A1 ILE 128 HB 0.01 0.02 0.11 -0.04 1.89 1.99 1xr4A1 ILE 128 HG12 0.02 0.20 0.07 -0.04 1.49 1.75 1xr4A1 ILE 128 HG13 0.01 -0.08 -0.05 -0.04 1.21 1.04 1xr4A1 ILE 128 HG23 -0.00 0.00 -0.11 -0.04 0.93 0.78 1xr4A1 ILE 128 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.82 1xr4A1 SER 129 H 0.02 0.48 -0.19 -0.55 8.46 8.22 1xr4A1 SER 129 HA 0.04 0.08 0.47 -0.75 4.49 4.32 1xr4A1 SER 129 HB2 0.02 0.11 0.17 -0.04 3.95 4.22 1xr4A1 SER 129 HB3 0.04 -0.01 0.05 -0.04 3.93 3.97 1xr4A1 ALA 130 H 0.02 0.29 -0.22 -0.55 8.40 7.94 1xr4A1 ALA 130 HA 0.01 0.16 0.67 -0.75 4.34 4.44 1xr4A1 ALA 130 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 1xr4A1 GLY 131 H 0.02 0.16 -0.32 -0.55 8.43 7.74 1xr4A1 GLY 131 HA2 0.02 0.08 0.18 -0.51 4.01 3.77 1xr4A1 GLY 131 HA3 0.02 0.13 0.74 -0.51 4.01 4.39 1xr4A1 LEU 132 H 0.02 0.20 0.15 -0.55 8.37 8.19 1xr4A1 LEU 132 HA 0.02 0.08 0.16 -0.75 4.35 3.85 1xr4A1 LEU 132 HB2 0.02 -0.01 -0.18 -0.04 1.64 1.43 1xr4A1 LEU 132 HB3 0.02 -0.02 -0.08 -0.04 1.64 1.52 1xr4A1 LEU 132 HG 0.03 0.09 -0.03 -0.04 1.64 1.69 1xr4A1 LEU 132 HD13 0.02 0.01 -0.02 -0.04 0.93 0.91 1xr4A1 LEU 132 HD23 0.03 -0.04 -0.05 -0.04 0.89 0.80 1xr4A1 GLU 134 HA 0.01 -0.07 0.22 -0.75 4.29 3.69 1xr4A1 GLU 134 HB2 0.01 0.00 0.12 -0.04 2.09 2.18 1xr4A1 GLU 134 HB3 0.01 -0.03 0.10 -0.04 1.99 2.03 1xr4A1 GLU 134 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.23 1xr4A1 GLU 134 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 1xr4A1 ASN 135 H 0.01 0.16 0.11 -0.55 8.53 8.26 1xr4A1 ASN 135 HA -0.00 0.06 0.63 -0.75 4.76 4.69 1xr4A1 ASN 135 HB2 0.01 0.18 0.22 -0.04 2.88 3.24 1xr4A1 ASN 135 HB3 -0.00 -0.01 0.04 -0.04 2.79 2.78 1xr4A1 ASN 135 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.92 1xr4A1 ASN 135 HD22 0.01 0.05 -0.10 -0.04 7.74 7.66 1xr4A1 PRO 136 HA -0.03 0.22 0.42 -0.51 4.44 4.54 1xr4A1 PRO 136 HB2 -0.05 -0.06 -0.15 -0.04 2.28 1.98 1xr4A1 PRO 136 HB3 -0.04 -0.10 -0.39 -0.04 2.02 1.45 1xr4A1 PRO 136 HG2 -0.02 -0.07 -0.00 -0.04 2.03 1.89 1xr4A1 PRO 136 HG3 -0.02 0.21 -0.00 -0.04 2.03 2.18 1xr4A1 PRO 136 HD2 -0.02 0.00 0.18 -0.04 3.68 3.80 1xr4A1 PRO 136 HD3 -0.01 0.25 0.30 -0.04 3.65 4.15 1xr4A1 VAL 137 H -0.05 0.43 0.32 -0.55 8.24 8.39 1xr4A1 VAL 137 HA -0.10 0.13 0.60 -0.75 4.13 4.01 1xr4A1 VAL 137 HB -0.06 -0.10 0.11 -0.04 2.12 2.04 1xr4A1 VAL 137 HG13 -0.09 -0.03 -0.28 -0.04 0.97 0.53 1xr4A1 VAL 137 HG23 -0.03 0.02 0.04 -0.04 0.95 0.95 1xr4A1 GLN 138 H -0.32 0.57 0.37 -0.55 8.47 8.54 1xr4A1 GLN 138 HA -0.19 0.13 0.88 -0.75 4.36 4.42 1xr4A1 GLN 138 HB2 -1.20 -0.04 0.29 -0.04 2.15 1.15 1xr4A1 GLN 138 HB3 -0.42 -0.02 0.03 -0.04 2.02 1.57 1xr4A1 GLN 138 HG2 -0.52 0.12 0.03 -0.04 2.40 2.00 1xr4A1 GLN 138 HG3 -0.87 -0.01 0.01 -0.04 2.39 1.47 1xr4A1 GLN 138 HE21 -0.08 -0.07 -0.06 -0.04 6.97 6.72 1xr4A1 GLN 138 HE22 -0.14 0.18 -0.11 -0.04 7.69 7.59 1xr4A1 ILE 139 H -0.10 0.72 0.28 -0.55 8.25 8.61 1xr4A1 ILE 139 HA -0.22 0.36 0.96 -0.75 4.18 4.52 1xr4A1 ILE 139 HB -0.06 0.01 0.00 -0.04 1.89 1.79 1xr4A1 ILE 139 HG12 -0.10 -0.01 -0.23 -0.04 1.49 1.11 1xr4A1 ILE 139 HG13 -0.10 0.00 -0.42 -0.04 1.21 0.65 1xr4A1 ILE 139 HG23 -0.07 -0.03 -0.16 -0.04 0.93 0.63 1xr4A1 ILE 139 HD13 -0.05 -0.02 -0.22 -0.04 0.88 0.54 1xr4A1 HIS 140 H -0.46 0.49 0.27 -0.55 8.41 8.16 1xr4A1 HIS 140 HA 0.01 0.32 0.99 -0.75 4.63 5.20 1xr4A1 HIS 140 HB2 0.05 -0.12 -0.13 -0.04 3.26 3.03 1xr4A1 HIS 140 HB3 0.08 0.09 -0.21 -0.04 3.20 3.12 1xr4A1 HIS 140 HD2 0.29 0.07 -0.17 -0.04 6.97 7.12 1xr4A1 HIS 140 HE1 0.10 -0.04 -0.08 -0.04 7.75 7.69 1xr4A1 SER 141 H 0.08 0.20 0.12 -0.55 8.46 8.31 1xr4A1 SER 141 HA 0.02 0.20 0.64 -0.75 4.49 4.60 1xr4A1 SER 141 HB2 0.00 0.01 0.25 -0.04 3.95 4.17 1xr4A1 SER 141 HB3 -0.02 0.08 0.13 -0.04 3.93 4.09 1xr4A1 HIS 142 H 0.05 0.54 0.03 -0.55 8.41 8.48 1xr4A1 HIS 142 HA 0.18 0.16 0.49 -0.75 4.63 4.71 1xr4A1 HIS 142 HB2 0.26 -0.05 -0.03 -0.04 3.26 3.41 1xr4A1 HIS 142 HB3 0.43 0.03 -0.08 -0.04 3.20 3.53 1xr4A1 HIS 142 HD2 0.11 0.14 0.02 -0.04 6.97 7.19 1xr4A1 HIS 142 HE1 0.21 0.04 -0.02 -0.04 7.75 7.93 1xr4A1 GLY 143 H 0.13 0.10 -0.11 -0.55 8.43 8.01 1xr4A1 GLY 143 HA2 0.06 0.06 0.37 -0.51 4.01 3.99 1xr4A1 GLY 143 HA3 0.00 0.31 -0.09 -0.51 4.01 3.71 1xr4A1 GLY 144 H 0.02 -0.06 -0.41 -0.55 8.43 7.43 1xr4A1 GLY 144 HA2 -0.05 0.27 0.52 -0.51 4.01 4.25 1xr4A1 GLY 144 HA3 -0.01 -0.01 0.28 -0.51 4.01 3.77 1xr4A1 ARG 145 H -0.12 0.35 -0.39 -0.55 8.46 7.75 1xr4A1 ARG 145 HA -0.51 0.10 0.35 -0.75 4.34 3.53 1xr4A1 ARG 145 HB2 -0.74 0.05 0.04 -0.04 1.90 1.21 1xr4A1 ARG 145 HB3 -0.11 0.07 0.10 -0.04 1.80 1.81 1xr4A1 ARG 145 HG2 -0.14 0.00 -0.28 -0.04 1.67 1.21 1xr4A1 ARG 145 HG3 -0.37 0.06 -0.08 -0.04 1.67 1.24 1xr4A1 ARG 145 HD2 0.11 -0.03 0.01 -0.04 3.22 3.26 1xr4A1 ARG 145 HD3 0.06 -0.09 -0.01 -0.04 3.22 3.14 1xr4A1 VAL 146 H -0.06 0.20 -0.22 -0.55 8.24 7.61 1xr4A1 VAL 146 HA -0.12 0.07 0.35 -0.75 4.13 3.67 1xr4A1 VAL 146 HB -0.03 0.07 0.06 -0.04 2.12 2.18 1xr4A1 VAL 146 HG13 -0.05 -0.00 -0.05 -0.04 0.97 0.83 1xr4A1 VAL 146 HG23 0.03 0.00 -0.03 -0.04 0.95 0.92 1xr4A1 LYS 147 H -0.07 0.30 -0.25 -0.55 8.42 7.84 1xr4A1 LYS 147 HA -0.09 0.03 0.41 -0.75 4.32 3.91 1xr4A1 LYS 147 HB2 -0.05 -0.18 0.10 -0.04 1.87 1.70 1xr4A1 LYS 147 HB3 -0.05 0.14 0.15 -0.04 1.79 1.99 1xr4A1 LYS 147 HG2 -0.03 0.06 -0.37 -0.04 1.46 1.08 1xr4A1 LYS 147 HG3 -0.04 -0.03 -0.03 -0.04 1.46 1.32 1xr4A1 LYS 147 HD2 -0.02 -0.14 -0.03 -0.04 1.69 1.45 1xr4A1 LYS 147 HD3 -0.02 0.06 -0.12 -0.04 1.68 1.56 1xr4A1 LYS 147 HE2 0.00 0.12 -0.10 -0.04 2.99 2.97 1xr4A1 LYS 147 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1xr4A1 LEU 148 H -0.08 0.53 -0.11 -0.55 8.37 8.17 1xr4A1 LEU 148 HA -0.04 0.04 0.49 -0.75 4.35 4.09 1xr4A1 LEU 148 HB2 -0.08 0.13 0.08 -0.04 1.64 1.73 1xr4A1 LEU 148 HB3 -0.03 -0.07 -0.01 -0.04 1.64 1.49 1xr4A1 LEU 148 HG 0.01 0.26 0.04 -0.04 1.64 1.91 1xr4A1 LEU 148 HD13 0.26 -0.02 -0.11 -0.04 0.93 1.02 1xr4A1 LEU 148 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.89 1xr4A1 ILE 149 H -0.17 0.36 -0.31 -0.55 8.25 7.59 1xr4A1 ILE 149 HA -0.16 0.42 0.57 -0.75 4.18 4.26 1xr4A1 ILE 149 HB -0.30 0.06 0.20 -0.04 1.89 1.80 1xr4A1 ILE 149 HG12 -0.13 0.09 -0.04 -0.04 1.49 1.37 1xr4A1 ILE 149 HG13 -0.16 0.08 -0.01 -0.04 1.21 1.08 1xr4A1 ILE 149 HG23 -0.36 0.00 -0.13 -0.04 0.93 0.40 1xr4A1 ILE 149 HD13 -0.07 -0.06 -0.15 -0.04 0.88 0.55 1xr4A1 GLN 150 H -0.30 0.49 0.06 -0.55 8.47 8.17 1xr4A1 GLN 150 HA -0.28 0.07 0.40 -0.75 4.36 3.79 1xr4A1 GLN 150 HB2 -0.14 0.05 0.10 -0.04 2.15 2.12 1xr4A1 GLN 150 HB3 -0.10 -0.01 0.01 -0.04 2.02 1.88 1xr4A1 GLN 150 HG2 -0.33 0.00 0.02 -0.04 2.40 2.05 1xr4A1 GLN 150 HG3 -0.47 0.10 0.08 -0.04 2.39 2.06 1xr4A1 GLN 150 HE21 0.02 -0.08 -0.13 -0.04 6.97 6.75 1xr4A1 GLN 150 HE22 0.09 0.00 -0.05 -0.04 7.69 7.69 1xr4A1 SER 151 H -0.10 0.28 -0.50 -0.55 8.46 7.59 1xr4A1 SER 151 HA -0.04 0.09 0.47 -0.75 4.49 4.26 1xr4A1 SER 151 HB2 -0.02 -0.05 0.11 -0.04 3.95 3.95 1xr4A1 SER 151 HB3 -0.04 0.11 0.09 -0.04 3.93 4.05 1xr4A1 GLY 152 H -0.08 0.42 -0.59 -0.55 8.43 7.64 1xr4A1 GLY 152 HA2 -0.04 0.07 0.19 -0.51 4.01 3.71 1xr4A1 GLY 152 HA3 -0.03 0.07 0.49 -0.51 4.01 4.03 1xr4A1 GLU 153 H -0.04 0.11 -0.37 -0.55 8.60 7.76 1xr4A1 GLU 153 HA -0.01 0.09 0.56 -0.75 4.29 4.18 1xr4A1 GLU 153 HB2 0.02 -0.01 0.03 -0.04 2.09 2.09 1xr4A1 GLU 153 HB3 -0.00 -0.02 0.11 -0.04 1.99 2.04 1xr4A1 GLU 153 HG2 0.05 0.00 -0.34 -0.04 2.34 2.02 1xr4A1 GLU 153 HG3 0.07 0.00 0.00 -0.04 2.34 2.38 1xr4A1 LEU 154 H -0.12 0.50 -0.14 -0.55 8.37 8.07 1xr4A1 LEU 154 HA -0.27 0.17 0.75 -0.75 4.35 4.25 1xr4A1 LEU 154 HB2 -0.44 -0.04 -0.14 -0.04 1.64 0.98 1xr4A1 LEU 154 HB3 -0.21 -0.06 -0.18 -0.04 1.64 1.15 1xr4A1 LEU 154 HG -0.21 -0.01 -0.29 -0.04 1.64 1.09 1xr4A1 LEU 154 HD13 -0.70 0.02 -0.13 -0.04 0.93 0.07 1xr4A1 LEU 154 HD23 -0.17 -0.02 -0.11 -0.04 0.89 0.55 1xr4A1 ASN 155 H -0.11 0.29 -0.06 -0.55 8.53 8.10 1xr4A1 ASN 155 HA -0.06 0.13 0.75 -0.75 4.76 4.82 1xr4A1 ASN 155 HB2 -0.04 -0.00 0.09 -0.04 2.88 2.89 1xr4A1 ASN 155 HB3 -0.03 0.03 -0.05 -0.04 2.79 2.70 1xr4A1 ASN 155 HD21 -0.03 0.42 0.03 -0.04 7.03 7.41 1xr4A1 ASN 155 HD22 -0.03 -0.08 -0.01 -0.04 7.74 7.58 1xr4A1 ILE 156 H -0.05 0.20 0.01 -0.55 8.25 7.86 1xr4A1 ILE 156 HA -0.07 0.15 0.54 -0.75 4.18 4.05 1xr4A1 ILE 156 HB -0.04 -0.01 -0.02 -0.04 1.89 1.78 1xr4A1 ILE 156 HG12 -0.06 0.02 -0.27 -0.04 1.49 1.14 1xr4A1 ILE 156 HG13 -0.08 0.00 -0.36 -0.04 1.21 0.73 1xr4A1 ILE 156 HG23 -0.09 -0.03 -0.37 -0.04 0.93 0.40 1xr4A1 ILE 156 HD13 -0.03 -0.02 -0.13 -0.04 0.88 0.65 1xr4A1 ASP 157 H -0.06 0.61 0.33 -0.55 8.40 8.73 1xr4A1 ASP 157 HA -0.06 0.05 0.77 -0.75 4.63 4.64 1xr4A1 ASP 157 HB2 -0.06 0.17 0.27 -0.04 2.71 3.04 1xr4A1 ASP 157 HB3 -0.05 -0.03 0.06 -0.04 2.70 2.63 1xr4A1 VAL 158 H -0.13 0.39 0.30 -0.55 8.24 8.25 1xr4A1 VAL 158 HA -0.26 0.35 1.05 -0.75 4.13 4.51 1xr4A1 VAL 158 HB -0.27 -0.09 0.12 -0.04 2.12 1.85 1xr4A1 VAL 158 HG13 -0.80 -0.02 -0.16 -0.04 0.97 -0.05 1xr4A1 VAL 158 HG23 -0.14 0.02 -0.19 -0.04 0.95 0.60 1xr4A1 ALA 159 H -0.30 0.80 0.33 -0.55 8.40 8.68 1xr4A1 ALA 159 HA -0.31 0.01 1.03 -0.75 4.34 4.32 1xr4A1 ALA 159 HB3 -0.14 -0.01 -0.02 -0.04 1.41 1.19 1xr4A1 PHE 160 H -0.39 0.75 0.28 -0.55 8.34 8.44 1xr4A1 PHE 160 HA -0.14 0.24 0.91 -0.75 4.62 4.87 1xr4A1 PHE 160 HB2 -1.03 0.06 0.25 -0.04 3.15 2.39 1xr4A1 PHE 160 HB3 -0.11 -0.07 0.04 -0.04 3.06 2.89 1xr4A1 PHE 160 HD2 -0.38 -0.02 -0.03 -0.04 7.28 6.81 1xr4A1 PHE 160 HE2 -0.14 -0.00 -0.09 -0.04 7.38 7.11 1xr4A1 PHE 160 HZ -0.14 0.03 -0.08 -0.04 7.32 7.09 1xr4A1 LEU 161 H 0.01 0.91 0.20 -0.55 8.37 8.94 1xr4A1 LEU 161 HA 0.25 -0.00 0.97 -0.75 4.35 4.81 1xr4A1 LEU 161 HB2 0.03 0.07 0.07 -0.04 1.64 1.76 1xr4A1 LEU 161 HB3 0.13 -0.07 -0.02 -0.04 1.64 1.64 1xr4A1 LEU 161 HG -0.04 0.09 -0.31 -0.04 1.64 1.33 1xr4A1 LEU 161 HD13 -0.04 -0.00 -0.11 -0.04 0.93 0.73 1xr4A1 LEU 161 HD23 0.09 -0.01 -0.24 -0.04 0.89 0.68 1xr4A1 GLY 162 H 0.26 0.09 0.22 -0.55 8.43 8.46 1xr4A1 GLY 162 HA2 0.08 0.27 0.73 -0.51 4.01 4.58 1xr4A1 GLY 162 HA3 0.14 -0.08 0.38 -0.51 4.01 3.95 1xr4A1 VAL 163 H 0.03 0.80 0.41 -0.55 8.24 8.92 1xr4A1 VAL 163 HA 0.22 0.11 0.74 -0.75 4.13 4.45 1xr4A1 VAL 163 HB -0.03 0.07 0.08 -0.04 2.12 2.19 1xr4A1 VAL 163 HG13 -0.00 0.01 -0.29 -0.04 0.97 0.64 1xr4A1 VAL 163 HG23 -0.06 -0.01 -0.23 -0.04 0.95 0.62 1xr4A1 PRO 164 HA -0.05 -0.04 0.83 -0.51 4.44 4.67 1xr4A1 PRO 164 HB2 0.00 0.39 0.02 -0.04 2.28 2.65 1xr4A1 PRO 164 HB3 0.06 -0.15 -0.11 -0.04 2.02 1.77 1xr4A1 PRO 164 HG2 -0.04 0.06 0.14 -0.04 2.03 2.15 1xr4A1 PRO 164 HG3 0.06 0.06 0.06 -0.04 2.03 2.17 1xr4A1 PRO 164 HD2 -0.03 0.40 0.35 -0.04 3.68 4.36 1xr4A1 PRO 164 HD3 0.21 0.07 0.19 -0.04 3.65 4.07 1xr4A1 CYS 165 H -0.06 0.36 0.09 -0.55 8.50 8.33 1xr4A1 CYS 165 HA -0.10 0.21 0.59 -0.75 4.58 4.52 1xr4A1 CYS 165 HB2 -0.01 0.05 -0.12 -0.04 2.97 2.85 1xr4A1 CYS 165 HB3 -0.02 0.00 -0.60 -0.04 2.97 2.31 1xr4A1 CYS 166 H -0.04 0.55 0.23 -0.55 8.50 8.69 1xr4A1 CYS 166 HA 0.01 0.24 0.76 -0.75 4.58 4.83 1xr4A1 CYS 166 HB2 -0.15 -0.10 -0.48 -0.04 2.97 2.20 1xr4A1 CYS 166 HB3 -0.19 -0.01 -0.20 -0.04 2.97 2.54 1xr4A1 ASP 167 H 0.15 0.41 0.20 -0.55 8.40 8.61 1xr4A1 ASP 167 HA 0.34 0.29 1.01 -0.75 4.63 5.51 1xr4A1 ASP 167 HB2 0.29 -0.02 0.16 -0.04 2.71 3.11 1xr4A1 ASP 167 HB3 0.17 0.10 -0.12 -0.04 2.70 2.81 1xr4A1 GLU 168 H 0.26 0.20 0.18 -0.55 8.60 8.69 1xr4A1 GLU 168 HA 0.20 0.09 0.34 -0.75 4.29 4.17 1xr4A1 GLU 168 HB2 0.03 -0.06 0.19 -0.04 2.09 2.21 1xr4A1 GLU 168 HB3 0.07 0.02 0.07 -0.04 1.99 2.11 1xr4A1 GLU 168 HG2 -0.00 0.30 0.04 -0.04 2.34 2.64 1xr4A1 GLU 168 HG3 -0.18 -0.04 0.08 -0.04 2.34 2.16 1xr4A1 PHE 169 H 0.42 -0.15 -0.38 -0.55 8.34 7.68 1xr4A1 PHE 169 HA 0.02 0.33 0.69 -0.75 4.62 4.91 1xr4A1 PHE 169 HB2 0.15 -0.13 0.08 -0.04 3.15 3.22 1xr4A1 PHE 169 HB3 0.25 -0.09 -0.02 -0.04 3.06 3.16 1xr4A1 PHE 169 HD2 0.02 0.00 -0.02 -0.04 7.28 7.24 1xr4A1 PHE 169 HE2 -0.08 0.09 0.07 -0.04 7.38 7.41 1xr4A1 PHE 169 HZ -0.09 0.03 0.06 -0.04 7.32 7.28 1xr4A1 GLY 170 H 0.26 0.11 -0.19 -0.55 8.43 8.06 1xr4A1 GLY 170 HA2 0.09 0.06 0.07 -0.51 4.01 3.72 1xr4A1 GLY 170 HA3 0.03 0.30 0.55 -0.51 4.01 4.38 1xr4A1 ASN 171 H 0.19 -0.10 0.00 -0.55 8.53 8.08 1xr4A1 ASN 171 HA 0.03 0.38 0.86 -0.75 4.76 5.28 1xr4A1 ASN 171 HB2 0.06 -0.25 0.23 -0.04 2.88 2.88 1xr4A1 ASN 171 HB3 0.01 0.20 0.06 -0.04 2.79 3.03 1xr4A1 ASN 171 HD21 0.26 0.08 0.04 -0.04 7.03 7.37 1xr4A1 ASN 171 HD22 0.05 -0.17 0.11 -0.04 7.74 7.69 1xr4A1 ALA 172 H -0.03 0.73 0.37 -0.55 8.40 8.92 1xr4A1 ALA 172 HA -0.04 0.18 0.98 -0.75 4.34 4.70 1xr4A1 ALA 172 HB3 -0.06 -0.01 -0.01 -0.04 1.41 1.29 1xr4A1 ASN 173 H -0.13 0.40 0.27 -0.55 8.53 8.53 1xr4A1 ASN 173 HA -0.31 0.04 0.33 -0.75 4.76 4.06 1xr4A1 ASN 173 HB2 -0.87 -0.12 0.18 -0.04 2.88 2.03 1xr4A1 ASN 173 HB3 -0.23 0.21 0.06 -0.04 2.79 2.78 1xr4A1 ASN 173 HD21 0.02 -0.03 -0.36 -0.04 7.03 6.62 1xr4A1 ASN 173 HD22 -0.06 0.91 -0.27 -0.04 7.74 8.28 1xr4A1 GLY 174 H -1.05 0.23 0.13 -0.55 8.43 7.20 1xr4A1 GLY 174 HA2 -0.20 0.20 0.91 -0.51 4.01 4.41 1xr4A1 GLY 174 HA3 -0.36 0.09 0.44 -0.51 4.01 3.67 1xr4A1 PHE 175 H -0.30 0.06 -0.21 -0.55 8.34 7.34 1xr4A1 PHE 175 HA -0.05 0.20 0.67 -0.75 4.62 4.69 1xr4A1 PHE 175 HB2 -0.06 0.04 -0.07 -0.04 3.15 3.02 1xr4A1 PHE 175 HB3 -0.06 0.07 0.06 -0.04 3.06 3.09 1xr4A1 PHE 175 HD2 -0.11 0.12 -0.11 -0.04 7.28 7.13 1xr4A1 PHE 175 HE2 -0.18 -0.03 -0.09 -0.04 7.38 7.04 1xr4A1 PHE 175 HZ -0.16 -0.00 -0.14 -0.04 7.32 6.98 1xr4A1 SER 176 H 0.01 -0.01 -0.07 -0.55 8.46 7.84 1xr4A1 SER 176 HA 0.05 0.27 0.67 -0.75 4.49 4.73 1xr4A1 SER 176 HB2 0.07 0.02 -0.17 -0.04 3.95 3.82 1xr4A1 SER 176 HB3 0.03 -0.03 -0.12 -0.04 3.93 3.77 1xr4A1 GLY 177 H 0.02 0.15 0.05 -0.55 8.43 8.10 1xr4A1 GLY 177 HA2 -0.01 0.05 0.26 -0.51 4.01 3.80 1xr4A1 GLY 177 HA3 -0.02 0.23 0.60 -0.51 4.01 4.31 1xr4A1 LYS 178 H -0.02 0.10 0.14 -0.55 8.42 8.08 1xr4A1 LYS 178 HA 0.01 0.22 0.73 -0.75 4.32 4.53 1xr4A1 LYS 178 HB2 -0.03 -0.12 0.20 -0.04 1.87 1.87 1xr4A1 LYS 178 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.77 1xr4A1 LYS 178 HG2 -0.01 0.03 0.01 -0.04 1.46 1.44 1xr4A1 LYS 178 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.37 1xr4A1 LYS 178 HD2 -0.05 0.04 0.20 -0.04 1.69 1.84 1xr4A1 LYS 178 HD3 -0.03 -0.07 0.09 -0.04 1.68 1.64 1xr4A1 LYS 178 HE2 -0.01 -0.07 0.05 -0.04 2.99 2.92 1xr4A1 LYS 178 HE3 -0.03 0.06 0.11 -0.04 2.99 3.09 1xr4A1 SER 179 H -0.01 0.05 0.04 -0.55 8.46 8.00 1xr4A1 SER 179 HA 0.07 0.16 0.39 -0.75 4.49 4.35 1xr4A1 SER 179 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 1xr4A1 SER 179 HB3 0.15 0.04 -0.07 -0.04 3.93 4.00 1xr4A1 ARG 180 H 0.06 0.46 -0.17 -0.55 8.46 8.26 1xr4A1 ARG 180 HA 0.04 0.03 0.17 -0.75 4.34 3.83 1xr4A1 ARG 180 HB2 0.05 -0.01 0.05 -0.04 1.90 1.95 1xr4A1 ARG 180 HB3 0.07 0.08 -0.09 -0.04 1.80 1.82 1xr4A1 ARG 180 HG2 0.04 -0.05 -0.82 -0.04 1.67 0.80 1xr4A1 ARG 180 HG3 0.04 0.11 -0.48 -0.04 1.67 1.30 1xr4A1 ARG 180 HD2 0.04 -0.04 -0.09 -0.04 3.22 3.09 1xr4A1 ARG 180 HD3 0.06 0.14 -0.20 -0.04 3.22 3.17 1xr4A1 CYS 181 H 0.01 0.19 0.26 -0.55 8.50 8.42 1xr4A1 CYS 181 HA -0.01 0.15 0.31 -0.75 4.58 4.27 1xr4A1 CYS 181 HB2 -0.27 0.11 0.03 -0.04 2.97 2.80 1xr4A1 CYS 181 HB3 -0.15 -0.06 -0.09 -0.04 2.97 2.62 1xr4A1 GLY 182 H -0.09 0.38 -0.01 -0.55 8.43 8.16 1xr4A1 GLY 182 HA2 0.14 0.11 0.22 -0.51 4.01 3.97 1xr4A1 GLY 182 HA3 -0.00 0.03 0.76 -0.51 4.01 4.29 1xr4A1 SER 183 H -0.10 0.06 0.14 -0.55 8.46 8.01 1xr4A1 SER 183 HA -0.14 0.08 0.23 -0.75 4.49 3.91 1xr4A1 SER 183 HB2 -0.10 0.10 -0.07 -0.04 3.95 3.84 1xr4A1 SER 183 HB3 -0.18 -0.20 -0.19 -0.04 3.93 3.32 1xr4A1 LEU 184 H -0.23 0.22 0.13 -0.55 8.37 7.94 1xr4A1 LEU 184 HA -0.34 0.14 0.85 -0.75 4.35 4.25 1xr4A1 LEU 184 HB2 -0.26 0.05 0.04 -0.04 1.64 1.44 1xr4A1 LEU 184 HB3 -0.30 -0.05 0.14 -0.04 1.64 1.38 1xr4A1 LEU 184 HG -0.32 0.12 -0.16 -0.04 1.64 1.24 1xr4A1 LEU 184 HD13 -0.21 0.02 -0.20 -0.04 0.93 0.50 1xr4A1 LEU 184 HD23 -0.38 0.01 -0.02 -0.04 0.89 0.47 1xr4A1 GLY 185 H -0.27 0.21 -0.27 -0.55 8.43 7.56 1xr4A1 GLY 185 HA2 -0.21 0.06 0.35 -0.51 4.01 3.70 1xr4A1 GLY 185 HA3 -0.35 0.30 0.49 -0.51 4.01 3.94 1xr4A1 TYR 186 H -0.29 0.19 -0.11 -0.55 8.29 7.52 1xr4A1 TYR 186 HA -0.06 0.08 0.80 -0.75 4.56 4.63 1xr4A1 TYR 186 HB2 -0.11 -0.09 0.16 -0.04 3.06 2.98 1xr4A1 TYR 186 HB3 0.04 0.04 0.14 -0.04 2.98 3.16 1xr4A1 TYR 186 HD2 -0.21 0.03 0.07 -0.04 7.15 7.00 1xr4A1 TYR 186 HE2 -0.31 -0.00 -0.07 -0.04 6.85 6.43 1xr4A1 ALA 187 H -0.22 0.12 -0.08 -0.55 8.40 7.67 1xr4A1 ALA 187 HA -0.01 0.03 0.38 -0.75 4.34 3.99 1xr4A1 ALA 187 HB3 -0.39 0.06 0.09 -0.04 1.41 1.12 1xr4A1 GLN 188 H -0.13 0.26 -0.31 -0.55 8.47 7.74 1xr4A1 GLN 188 HA -0.08 0.12 0.34 -0.75 4.36 3.98 1xr4A1 GLN 188 HB2 -0.10 -0.04 0.12 -0.04 2.15 2.08 1xr4A1 GLN 188 HB3 -0.08 0.04 0.06 -0.04 2.02 2.00 1xr4A1 GLN 188 HG2 -0.11 0.25 0.01 -0.04 2.40 2.51 1xr4A1 GLN 188 HG3 -0.15 0.06 -0.16 -0.04 2.39 2.10 1xr4A1 GLN 188 HE21 -0.09 -0.02 -0.07 -0.04 6.97 6.75 1xr4A1 GLN 188 HE22 -0.10 0.40 0.10 -0.04 7.69 8.05 1xr4A1 VAL 189 H -0.00 0.26 -0.32 -0.55 8.24 7.63 1xr4A1 VAL 189 HA 0.11 0.10 0.54 -0.75 4.13 4.12 1xr4A1 VAL 189 HB 0.07 0.12 0.17 -0.04 2.12 2.44 1xr4A1 VAL 189 HG13 0.09 0.02 -0.09 -0.04 0.97 0.95 1xr4A1 VAL 189 HG23 0.04 -0.02 0.12 -0.04 0.95 1.06 1xr4A1 ASP 190 H 0.04 0.16 -0.07 -0.55 8.40 7.98 1xr4A1 ASP 190 HA 0.05 0.08 0.48 -0.75 4.63 4.48 1xr4A1 ASP 190 HB2 -0.00 0.04 0.02 -0.04 2.71 2.73 1xr4A1 ASP 190 HB3 -0.02 0.02 -0.04 -0.04 2.70 2.62 1xr4A1 ALA 191 H -0.04 0.57 -0.02 -0.55 8.40 8.37 1xr4A1 ALA 191 HA -0.07 0.08 0.40 -0.75 4.34 3.99 1xr4A1 ALA 191 HB3 -0.07 -0.02 0.04 -0.04 1.41 1.32 1xr4A1 GLN 192 H -0.07 0.13 -0.58 -0.55 8.47 7.41 1xr4A1 GLN 192 HA -0.18 0.19 0.71 -0.75 4.36 4.32 1xr4A1 GLN 192 HB2 -0.18 -0.02 0.08 -0.04 2.15 1.99 1xr4A1 GLN 192 HB3 -0.49 -0.01 0.07 -0.04 2.02 1.55 1xr4A1 GLN 192 HG2 -0.31 -0.10 0.01 -0.04 2.40 1.95 1xr4A1 GLN 192 HG3 -0.46 0.06 0.04 -0.04 2.39 2.00 1xr4A1 GLN 192 HE21 -0.09 -0.03 -0.02 -0.04 6.97 6.78 1xr4A1 GLN 192 HE22 -0.12 -0.06 -0.00 -0.04 7.69 7.46 1xr4A1 TYR 193 H 0.03 0.13 -0.00 -0.55 8.29 7.89 1xr4A1 TYR 193 HA -0.04 0.25 0.92 -0.75 4.56 4.94 1xr4A1 TYR 193 HB2 -0.05 -0.06 0.05 -0.04 3.06 2.96 1xr4A1 TYR 193 HB3 -0.05 0.02 0.01 -0.04 2.98 2.92 1xr4A1 TYR 193 HD2 -0.03 0.16 0.03 -0.04 7.15 7.27 1xr4A1 TYR 193 HE2 -0.03 -0.07 -0.00 -0.04 6.85 6.71 1xr4A1 ALA 194 H 0.01 0.37 0.09 -0.55 8.40 8.32 1xr4A1 ALA 194 HA -0.03 0.07 0.42 -0.75 4.34 4.05 1xr4A1 ALA 194 HB3 -0.09 -0.05 -0.13 -0.04 1.41 1.11 1xr4A1 LYS 195 H -0.06 0.59 0.28 -0.55 8.42 8.68 1xr4A1 LYS 195 HA -0.05 0.08 0.64 -0.75 4.32 4.24 1xr4A1 LYS 195 HB2 -0.06 0.09 0.34 -0.04 1.87 2.20 1xr4A1 LYS 195 HB3 -0.05 -0.06 0.10 -0.04 1.79 1.75 1xr4A1 LYS 195 HG2 -0.03 0.06 0.08 -0.04 1.46 1.53 1xr4A1 LYS 195 HG3 -0.03 -0.07 0.06 -0.04 1.46 1.38 1xr4A1 LYS 195 HD2 -0.02 -0.05 0.07 -0.04 1.69 1.65 1xr4A1 LYS 195 HD3 -0.02 0.12 -0.07 -0.04 1.68 1.67 1xr4A1 LYS 195 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.89 1xr4A1 LYS 195 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.91 1xr4A1 CYS 196 H -0.12 0.24 -0.03 -0.55 8.50 8.04 1xr4A1 CYS 196 HA -0.11 0.15 0.85 -0.75 4.58 4.72 1xr4A1 CYS 196 HB2 -0.10 0.11 -0.02 -0.04 2.97 2.92 1xr4A1 CYS 196 HB3 -0.16 -0.01 0.26 -0.04 2.97 3.02 1xr4A1 VAL 197 H -0.13 0.22 0.13 -0.55 8.24 7.91 1xr4A1 VAL 197 HA -0.19 0.08 1.06 -0.75 4.13 4.33 1xr4A1 VAL 197 HB -0.11 0.18 0.33 -0.04 2.12 2.49 1xr4A1 VAL 197 HG13 -0.09 -0.06 -0.23 -0.04 0.97 0.55 1xr4A1 VAL 197 HG23 -0.10 0.01 -0.10 -0.04 0.95 0.71 1xr4A1 VAL 198 H -0.28 0.77 0.31 -0.55 8.24 8.49 1xr4A1 VAL 198 HA -0.09 0.22 0.91 -0.75 4.13 4.42 1xr4A1 VAL 198 HB -0.40 0.08 0.20 -0.04 2.12 1.97 1xr4A1 VAL 198 HG13 0.09 -0.05 -0.29 -0.04 0.97 0.69 1xr4A1 VAL 198 HG23 -0.20 -0.00 -0.15 -0.04 0.95 0.56 1xr4A1 LEU 199 H -0.03 0.72 0.34 -0.55 8.37 8.86 1xr4A1 LEU 199 HA -0.00 0.22 0.96 -0.75 4.35 4.78 1xr4A1 LEU 199 HB2 -0.02 -0.03 0.07 -0.04 1.64 1.62 1xr4A1 LEU 199 HB3 -0.04 -0.05 -0.07 -0.04 1.64 1.44 1xr4A1 LEU 199 HG -0.04 0.09 -0.10 -0.04 1.64 1.55 1xr4A1 LEU 199 HD13 -0.02 0.00 -0.14 -0.04 0.93 0.73 1xr4A1 LEU 199 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.64 1xr4A1 LEU 200 H 0.03 0.55 0.06 -0.55 8.37 8.46 1xr4A1 LEU 200 HA -0.04 0.28 0.84 -0.75 4.35 4.68 1xr4A1 LEU 200 HB2 0.02 -0.14 0.05 -0.04 1.64 1.52 1xr4A1 LEU 200 HB3 -0.03 -0.00 -0.07 -0.04 1.64 1.51 1xr4A1 LEU 200 HG 0.07 0.07 -0.17 -0.04 1.64 1.57 1xr4A1 LEU 200 HD13 0.19 -0.01 -0.39 -0.04 0.93 0.67 1xr4A1 LEU 200 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.79 1xr4A1 THR 201 H -0.21 0.71 0.18 -0.55 8.28 8.41 1xr4A1 THR 201 HA -0.16 0.37 0.88 -0.75 4.39 4.73 1xr4A1 THR 201 HB -0.30 0.01 -0.27 -0.04 4.32 3.71 1xr4A1 THR 201 HG23 -1.02 0.03 -0.39 -0.04 1.22 -0.19 1xr4A1 GLU 202 H -0.16 0.25 0.18 -0.55 8.60 8.32 1xr4A1 GLU 202 HA -0.15 0.38 0.78 -0.75 4.29 4.54 1xr4A1 GLU 202 HB2 -0.10 0.14 0.32 -0.04 2.09 2.41 1xr4A1 GLU 202 HB3 -0.09 0.04 0.19 -0.04 1.99 2.09 1xr4A1 GLU 202 HG2 -0.12 0.12 -0.17 -0.04 2.34 2.13 1xr4A1 GLU 202 HG3 -0.15 0.07 -0.02 -0.04 2.34 2.21 1xr4A1 GLU 203 H -0.26 0.10 -0.05 -0.55 8.60 7.84 1xr4A1 GLU 203 HA -0.15 0.16 0.93 -0.75 4.29 4.48 1xr4A1 GLU 203 HB2 -0.06 -0.04 -0.20 -0.04 2.09 1.75 1xr4A1 GLU 203 HB3 -0.06 -0.02 0.12 -0.04 1.99 1.99 1xr4A1 GLU 203 HG2 0.04 0.22 -0.10 -0.04 2.34 2.46 1xr4A1 GLU 203 HG3 0.02 0.01 0.09 -0.04 2.34 2.43 1xr4A1 TRP 204 H 0.11 0.15 0.14 -0.55 7.97 7.82 1xr4A1 TRP 204 HA 0.03 0.35 0.96 -0.75 4.62 5.21 1xr4A1 TRP 204 HB2 0.02 -0.03 0.04 -0.04 3.23 3.23 1xr4A1 TRP 204 HB3 0.03 0.00 0.03 -0.04 3.23 3.25 1xr4A1 TRP 204 HD1 0.02 -0.00 -0.01 -0.04 7.22 7.18 1xr4A1 TRP 204 HE1 0.01 0.02 -0.08 -0.04 10.20 10.11 1xr4A1 TRP 204 HE3 0.04 -0.02 -0.31 -0.04 7.59 7.26 1xr4A1 TRP 204 HZ2 0.01 -0.01 -0.14 -0.04 7.44 7.27 1xr4A1 TRP 204 HZ3 0.04 0.10 -0.35 -0.04 7.13 6.87 1xr4A1 TRP 204 HH2 0.02 0.09 -0.26 -0.04 7.19 6.99 1xr4A1 VAL 205 H 0.33 0.43 0.39 -0.55 8.24 8.84 1xr4A1 VAL 205 HA 0.13 0.11 0.75 -0.75 4.13 4.36 1xr4A1 VAL 205 HB 0.11 0.03 -0.31 -0.04 2.12 1.91 1xr4A1 VAL 205 HG13 0.07 -0.02 -0.25 -0.04 0.97 0.74 1xr4A1 VAL 205 HG23 0.06 0.00 -0.26 -0.04 0.95 0.71 1xr4A1 GLU 206 H 0.09 0.15 0.08 -0.55 8.60 8.37 1xr4A1 GLU 206 HA 0.11 0.00 0.57 -0.75 4.29 4.22 1xr4A1 GLU 206 HB2 0.06 -0.00 0.08 -0.04 2.09 2.19 1xr4A1 GLU 206 HB3 0.06 0.16 -0.06 -0.04 1.99 2.11 1xr4A1 GLU 206 HG2 0.05 0.01 0.03 -0.04 2.34 2.39 1xr4A1 GLU 206 HG3 0.06 -0.05 0.03 -0.04 2.34 2.34 1xr4A1 PHE 207 H 0.22 0.08 0.21 -0.55 8.34 8.30 1xr4A1 PHE 207 HA 0.05 -0.14 0.54 -0.75 4.62 4.32 1xr4A1 PHE 207 HB2 0.00 -0.11 0.20 -0.04 3.15 3.20 1xr4A1 PHE 207 HB3 -0.04 0.05 0.13 -0.04 3.06 3.16 1xr4A1 PHE 207 HD2 0.01 -0.09 -0.10 -0.04 7.28 7.05 1xr4A1 PHE 207 HE2 0.07 0.01 -0.01 -0.04 7.38 7.40 1xr4A1 PHE 207 HZ 0.01 0.03 0.00 -0.04 7.32 7.32 1xr4A1 PRO 208 HA -0.95 -0.14 0.45 -0.51 4.44 3.29 1xr4A1 PRO 208 HB2 -0.41 0.12 -0.08 -0.04 2.28 1.86 1xr4A1 PRO 208 HB3 -1.35 -0.01 0.07 -0.04 2.02 0.70 1xr4A1 PRO 208 HG2 -0.20 0.04 0.05 -0.04 2.03 1.87 1xr4A1 PRO 208 HG3 -0.27 0.03 0.05 -0.04 2.03 1.79 1xr4A1 PRO 208 HD2 -0.12 0.10 0.33 -0.04 3.68 3.95 1xr4A1 PRO 208 HD3 -0.14 0.08 0.07 -0.04 3.65 3.62 1xr4A1 ASN 209 H -0.10 -0.05 0.09 -0.55 8.53 7.92 1xr4A1 ASN 209 HA 0.02 0.13 0.53 -0.75 4.76 4.69 1xr4A1 ASN 209 HB2 0.06 -0.11 -0.04 -0.04 2.88 2.75 1xr4A1 ASN 209 HB3 0.02 -0.01 -0.07 -0.04 2.79 2.68 1xr4A1 ASN 209 HD21 -0.02 -0.13 -0.27 -0.04 7.03 6.57 1xr4A1 ASN 209 HD22 0.01 0.40 -0.03 -0.04 7.74 8.07 1xr4A1 TYR 210 H 0.11 0.25 0.07 -0.55 8.29 8.16 1xr4A1 TYR 210 HA -0.01 -0.02 0.45 -0.75 4.56 4.22 1xr4A1 TYR 210 HB2 -0.05 0.04 -0.17 -0.04 3.06 2.84 1xr4A1 TYR 210 HB3 -0.03 0.02 0.00 -0.04 2.98 2.94 1xr4A1 TYR 210 HD2 -0.02 -0.02 -0.11 -0.04 7.15 6.96 1xr4A1 TYR 210 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.76 1xr4A1 PRO 211 HA -0.63 0.07 0.30 -0.51 4.44 3.67 1xr4A1 PRO 211 HB2 -0.00 -0.11 -0.04 -0.04 2.28 2.09 1xr4A1 PRO 211 HB3 -0.23 0.07 -0.01 -0.04 2.02 1.81 1xr4A1 PRO 211 HG2 -0.07 0.08 0.06 -0.04 2.03 2.06 1xr4A1 PRO 211 HG3 -0.78 0.10 0.04 -0.04 2.03 1.34 1xr4A1 PRO 211 HD2 0.15 -0.03 0.32 -0.04 3.68 4.09 1xr4A1 PRO 211 HD3 -0.35 0.22 0.06 -0.04 3.65 3.55 1xr4A1 ALA 212 H -0.06 0.19 -0.02 -0.55 8.40 7.95 1xr4A1 ALA 212 HA -0.05 0.20 0.69 -0.75 4.34 4.43 1xr4A1 ALA 212 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 1xr4A1 SER 213 H -0.13 0.33 -0.19 -0.55 8.46 7.92 1xr4A1 SER 213 HA -0.10 0.02 0.39 -0.75 4.49 4.05 1xr4A1 SER 213 HB2 -0.21 0.05 0.08 -0.04 3.95 3.83 1xr4A1 SER 213 HB3 -0.18 -0.14 -0.00 -0.04 3.93 3.57 1xr4A1 ILE 214 H -0.11 0.40 -0.00 -0.55 8.25 7.99 1xr4A1 ILE 214 HA -0.08 0.15 0.67 -0.75 4.18 4.17 1xr4A1 ILE 214 HB -0.07 -0.06 0.06 -0.04 1.89 1.78 1xr4A1 ILE 214 HG12 -0.11 0.05 -0.15 -0.04 1.49 1.24 1xr4A1 ILE 214 HG13 -0.13 -0.16 -0.39 -0.04 1.21 0.49 1xr4A1 ILE 214 HG23 -0.06 0.06 -0.11 -0.04 0.93 0.77 1xr4A1 ILE 214 HD13 -0.12 -0.02 -0.13 -0.04 0.88 0.57 1xr4A1 ALA 215 H -0.05 0.18 0.04 -0.55 8.40 8.02 1xr4A1 ALA 215 HA 0.00 0.09 0.76 -0.75 4.34 4.44 1xr4A1 ALA 215 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 1xr4A1 GLN 216 H 0.06 0.10 0.05 -0.55 8.47 8.14 1xr4A1 GLN 216 HA -0.01 0.22 0.21 -0.75 4.36 4.03 1xr4A1 GLN 216 HB2 0.01 0.18 0.01 -0.04 2.15 2.32 1xr4A1 GLN 216 HB3 0.28 -0.18 -0.04 -0.04 2.02 2.04 1xr4A1 GLN 216 HG2 0.11 -0.14 0.08 -0.04 2.40 2.41 1xr4A1 GLN 216 HG3 0.09 0.11 -0.12 -0.04 2.39 2.43 1xr4A1 GLN 216 HE21 0.37 -0.01 -0.00 -0.04 6.97 7.29 1xr4A1 GLN 216 HE22 0.24 0.05 -0.02 -0.04 7.69 7.91 1xr4A1 ASP 217 H -0.01 -0.01 -0.24 -0.55 8.40 7.59 1xr4A1 ASP 217 HA -0.10 0.20 0.53 -0.75 4.63 4.51 1xr4A1 ASP 217 HB2 -0.04 0.07 0.14 -0.04 2.71 2.84 1xr4A1 ASP 217 HB3 -0.01 -0.05 0.06 -0.04 2.70 2.66 1xr4A1 GLN 218 H -0.07 0.29 -0.50 -0.55 8.47 7.65 1xr4A1 GLN 218 HA -0.09 0.26 0.85 -0.75 4.36 4.62 1xr4A1 GLN 218 HB2 -0.07 0.06 0.06 -0.04 2.15 2.16 1xr4A1 GLN 218 HB3 -0.08 0.11 0.12 -0.04 2.02 2.12 1xr4A1 GLN 218 HG2 -0.09 0.17 -0.09 -0.04 2.40 2.35 1xr4A1 GLN 218 HG3 -0.07 -0.17 -0.20 -0.04 2.39 1.91 1xr4A1 GLN 218 HE21 -0.09 -0.05 -0.05 -0.04 6.97 6.74 1xr4A1 GLN 218 HE22 -0.11 0.10 -0.15 -0.04 7.69 7.48 1xr4A1 VAL 219 H -0.11 0.32 -0.12 -0.55 8.24 7.78 1xr4A1 VAL 219 HA -0.10 0.10 0.77 -0.75 4.13 4.15 1xr4A1 VAL 219 HB -0.08 0.11 0.08 -0.04 2.12 2.19 1xr4A1 VAL 219 HG13 -0.05 -0.03 -0.26 -0.04 0.97 0.60 1xr4A1 VAL 219 HG23 -0.05 0.04 -0.17 -0.04 0.95 0.72 1xr4A1 ASP 220 H -0.11 0.41 0.36 -0.55 8.40 8.51 1xr4A1 ASP 220 HA -0.15 0.17 0.83 -0.75 4.63 4.73 1xr4A1 ASP 220 HB2 -0.11 -0.04 0.15 -0.04 2.71 2.67 1xr4A1 ASP 220 HB3 -0.11 0.02 0.05 -0.04 2.70 2.62 1xr4A1 LEU 221 H -0.08 0.43 0.35 -0.55 8.37 8.53 1xr4A1 LEU 221 HA -0.02 0.36 0.95 -0.75 4.35 4.89 1xr4A1 LEU 221 HB2 -0.05 -0.10 0.01 -0.04 1.64 1.46 1xr4A1 LEU 221 HB3 0.00 -0.03 0.00 -0.04 1.64 1.57 1xr4A1 LEU 221 HG -0.07 -0.12 -0.42 -0.04 1.64 0.99 1xr4A1 LEU 221 HD13 -0.04 0.01 -0.19 -0.04 0.93 0.67 1xr4A1 LEU 221 HD23 -0.03 0.05 -0.10 -0.04 0.89 0.77 1xr4A1 ILE 222 H 0.07 0.66 0.21 -0.55 8.25 8.64 1xr4A1 ILE 222 HA 0.04 0.25 0.89 -0.75 4.18 4.60 1xr4A1 ILE 222 HB 0.34 -0.04 -0.12 -0.04 1.89 2.03 1xr4A1 ILE 222 HG12 0.05 -0.03 -0.24 -0.04 1.49 1.23 1xr4A1 ILE 222 HG13 0.06 -0.04 -0.84 -0.04 1.21 0.35 1xr4A1 ILE 222 HG23 -0.01 -0.03 -0.28 -0.04 0.93 0.57 1xr4A1 ILE 222 HD13 0.20 0.03 -0.35 -0.04 0.88 0.72 1xr4A1 VAL 223 H 0.02 0.58 0.26 -0.55 8.24 8.54 1xr4A1 VAL 223 HA 0.17 0.30 0.86 -0.75 4.13 4.70 1xr4A1 VAL 223 HB 0.08 0.01 -0.19 -0.04 2.12 1.97 1xr4A1 VAL 223 HG13 0.04 0.01 -0.07 -0.04 0.97 0.90 1xr4A1 VAL 223 HG23 0.06 0.03 -0.38 -0.04 0.95 0.61 1xr4A1 GLN 224 H 0.16 0.22 0.09 -0.55 8.47 8.40 1xr4A1 GLN 224 HA -0.28 0.29 0.93 -0.75 4.36 4.55 1xr4A1 GLN 224 HB2 -0.38 -0.07 -0.09 -0.04 2.15 1.57 1xr4A1 GLN 224 HB3 0.20 -0.03 0.08 -0.04 2.02 2.23 1xr4A1 GLN 224 HG2 -0.01 -0.06 -0.36 -0.04 2.40 1.92 1xr4A1 GLN 224 HG3 -0.19 0.20 -0.10 -0.04 2.39 2.25 1xr4A1 GLN 224 HE21 0.07 -0.13 0.03 -0.04 6.97 6.90 1xr4A1 GLN 224 HE22 -0.16 0.47 -0.12 -0.04 7.69 7.83 1xr4A1 VAL 225 H -0.13 0.73 0.20 -0.55 8.24 8.49 1xr4A1 VAL 225 HA -0.03 0.14 0.74 -0.75 4.13 4.23 1xr4A1 VAL 225 HB -0.06 -0.10 0.05 -0.04 2.12 1.98 1xr4A1 VAL 225 HG13 -0.03 0.01 -0.25 -0.04 0.97 0.66 1xr4A1 VAL 225 HG23 -0.10 0.00 -0.42 -0.04 0.95 0.38 1xr4A1 ASP 226 H -0.04 0.11 0.11 -0.55 8.40 8.03 1xr4A1 ASP 226 HA -0.04 0.13 0.52 -0.75 4.63 4.49 1xr4A1 ASP 226 HB2 -0.02 0.02 0.14 -0.04 2.71 2.80 1xr4A1 ASP 226 HB3 -0.04 -0.04 0.18 -0.04 2.70 2.76 1xr4A1 GLU 227 H -0.08 0.20 0.08 -0.55 8.60 8.25 1xr4A1 GLU 227 HA -0.11 0.08 0.74 -0.75 4.29 4.25 1xr4A1 GLU 227 HB2 -0.07 -0.00 0.04 -0.04 2.09 2.02 1xr4A1 GLU 227 HB3 -0.10 0.16 0.06 -0.04 1.99 2.07 1xr4A1 GLU 227 HG2 -0.06 -0.07 0.09 -0.04 2.34 2.26 1xr4A1 GLU 227 HG3 -0.05 0.06 -0.41 -0.04 2.34 1.90 1xr4A1 VAL 228 H -0.26 0.03 0.11 -0.55 8.24 7.57 1xr4A1 VAL 228 HA -0.29 0.24 0.94 -0.75 4.13 4.27 1xr4A1 VAL 228 HB -0.80 -0.07 0.02 -0.04 2.12 1.22 1xr4A1 VAL 228 HG13 -0.17 0.05 -0.15 -0.04 0.97 0.66 1xr4A1 VAL 228 HG23 -0.56 -0.01 -0.17 -0.04 0.95 0.17 1xr4A1 GLY 229 H -0.34 -0.03 0.03 -0.55 8.43 7.55 1xr4A1 GLY 229 HA2 -0.13 0.35 0.49 -0.51 4.01 4.21 1xr4A1 GLY 229 HA3 -0.09 -0.05 0.27 -0.51 4.01 3.63 1xr4A1 ASP 230 H 0.05 0.15 0.04 -0.55 8.40 8.09 1xr4A1 ASP 230 HA -0.01 0.29 0.89 -0.75 4.63 5.04 1xr4A1 ASP 230 HB2 0.02 0.12 0.08 -0.04 2.71 2.88 1xr4A1 ASP 230 HB3 0.04 -0.09 0.21 -0.04 2.70 2.82 1xr4A1 PRO 231 HA 0.03 0.05 -0.01 -0.51 4.44 4.00 1xr4A1 PRO 231 HB2 0.01 0.04 0.04 -0.04 2.28 2.32 1xr4A1 PRO 231 HB3 0.01 0.12 -0.12 -0.04 2.02 1.98 1xr4A1 PRO 231 HG2 -0.01 0.12 0.05 -0.04 2.03 2.15 1xr4A1 PRO 231 HG3 -0.03 -0.07 -0.05 -0.04 2.03 1.85 1xr4A1 PRO 231 HD2 -0.01 0.09 0.16 -0.04 3.68 3.88 1xr4A1 PRO 231 HD3 -0.03 0.37 0.22 -0.04 3.65 4.17 1xr4A1 GLU 232 H 0.02 0.10 -0.10 -0.55 8.60 8.07 1xr4A1 GLU 232 HA 0.02 0.18 0.45 -0.75 4.29 4.19 1xr4A1 GLU 232 HB2 0.02 0.04 0.03 -0.04 2.09 2.14 1xr4A1 GLU 232 HB3 0.02 0.05 0.05 -0.04 1.99 2.06 1xr4A1 GLU 232 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 1xr4A1 GLU 232 HG3 0.02 -0.11 0.01 -0.04 2.34 2.22 1xr4A1 LYS 233 H 0.03 0.04 -0.16 -0.55 8.42 7.78 1xr4A1 LYS 233 HA 0.03 0.11 0.60 -0.75 4.32 4.31 1xr4A1 LYS 233 HB2 0.04 -0.04 0.12 -0.04 1.87 1.95 1xr4A1 LYS 233 HB3 0.04 0.02 -0.02 -0.04 1.79 1.80 1xr4A1 LYS 233 HG2 0.03 0.00 0.01 -0.04 1.46 1.46 1xr4A1 LYS 233 HG3 0.03 0.03 0.03 -0.04 1.46 1.52 1xr4A1 LYS 233 HD2 0.02 0.03 -0.11 -0.04 1.69 1.59 1xr4A1 LYS 233 HD3 0.02 -0.10 -0.00 -0.04 1.68 1.56 1xr4A1 LYS 233 HE2 0.02 0.01 -0.01 -0.04 2.99 2.98 1xr4A1 LYS 233 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1xr4A1 ILE 234 H 0.05 0.58 -0.03 -0.55 8.25 8.31 1xr4A1 ILE 234 HA 0.07 0.03 0.30 -0.75 4.18 3.83 1xr4A1 ILE 234 HB 0.11 -0.12 0.03 -0.04 1.89 1.87 1xr4A1 ILE 234 HG12 0.16 -0.08 -0.24 -0.04 1.49 1.30 1xr4A1 ILE 234 HG13 0.06 0.12 -0.12 -0.04 1.21 1.23 1xr4A1 ILE 234 HG23 0.09 0.02 -0.27 -0.04 0.93 0.73 1xr4A1 ILE 234 HD13 0.08 0.03 -0.03 -0.04 0.88 0.93 1xr4A1 THR 235 H 0.04 0.22 -0.41 -0.55 8.28 7.58 1xr4A1 THR 235 HA 0.04 0.18 0.71 -0.75 4.39 4.57 1xr4A1 THR 235 HB 0.03 -0.06 0.12 -0.04 4.32 4.38 1xr4A1 THR 235 HG23 0.04 0.03 0.01 -0.04 1.22 1.26 1xr4A1 ALA 236 H 0.04 0.25 -0.24 -0.55 8.40 7.91 1xr4A1 ALA 236 HA 0.03 -0.00 0.57 -0.75 4.34 4.18 1xr4A1 ALA 236 HB3 0.03 0.04 0.16 -0.04 1.41 1.60 1xr4A1 GLY 237 H 0.03 0.10 0.16 -0.55 8.43 8.18 1xr4A1 GLY 237 HA2 0.04 -0.16 0.40 -0.51 4.01 3.78 1xr4A1 GLY 237 HA3 0.03 0.09 0.36 -0.51 4.01 3.98 1xr4A1 ALA 238 H 0.04 -0.01 0.17 -0.55 8.40 8.06 1xr4A1 ALA 238 HA 0.05 0.05 0.47 -0.75 4.34 4.16 1xr4A1 ALA 238 HB3 0.04 -0.01 0.10 -0.04 1.41 1.50 1xr4A1 ILE 239 H 0.03 0.10 0.22 -0.55 8.25 8.05 1xr4A1 ILE 239 HA 0.02 0.12 0.82 -0.75 4.18 4.39 1xr4A1 ILE 239 HB 0.02 -0.03 0.19 -0.04 1.89 2.03 1xr4A1 ILE 239 HG12 0.02 -0.01 0.11 -0.04 1.49 1.57 1xr4A1 ILE 239 HG13 0.03 0.07 0.05 -0.04 1.21 1.31 1xr4A1 ILE 239 HG23 0.02 -0.00 -0.08 -0.04 0.93 0.82 1xr4A1 ILE 239 HD13 0.02 -0.01 0.04 -0.04 0.88 0.89 1xr4A1 ARG 240 H 0.02 0.10 0.07 -0.55 8.46 8.09 1xr4A1 ARG 240 HA 0.01 0.01 0.29 -0.75 4.34 3.90 1xr4A1 ARG 240 HB2 0.01 0.01 0.08 -0.04 1.90 1.96 1xr4A1 ARG 240 HB3 0.01 0.01 0.05 -0.04 1.80 1.82 1xr4A1 ARG 240 HG2 0.00 0.01 0.00 -0.04 1.67 1.64 1xr4A1 ARG 240 HG3 0.00 0.20 -0.02 -0.04 1.67 1.82 1xr4A1 ARG 240 HD2 0.00 -0.21 0.11 -0.04 3.22 3.08 1xr4A1 ARG 240 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 1xr4A1 LEU 241 H 0.00 0.08 0.09 -0.55 8.37 7.99 1xr4A1 LEU 241 HA 0.01 -0.01 0.42 -0.75 4.35 4.03 1xr4A1 LEU 241 HB2 -0.00 0.08 -0.01 -0.04 1.64 1.67 1xr4A1 LEU 241 HB3 0.02 -0.05 0.06 -0.04 1.64 1.63 1xr4A1 LEU 241 HG -0.01 0.00 0.05 -0.04 1.64 1.64 1xr4A1 LEU 241 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.86 1xr4A1 LEU 241 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 1xr4A1 SER 242 H 0.02 0.01 0.11 -0.55 8.46 8.06 1xr4A1 SER 242 HA 0.02 0.12 0.38 -0.75 4.49 4.25 1xr4A1 SER 242 HB2 0.02 -0.03 0.16 -0.04 3.95 4.07 1xr4A1 SER 242 HB3 0.02 -0.01 0.16 -0.04 3.93 4.06 1xr4A1 SER 243 H 0.02 0.14 0.13 -0.55 8.46 8.20 1xr4A1 SER 243 HA 0.03 0.25 0.75 -0.75 4.49 4.76 1xr4A1 SER 243 HB2 0.02 0.02 0.17 -0.04 3.95 4.12 1xr4A1 SER 243 HB3 0.02 0.09 0.02 -0.04 3.93 4.02 1xr4A1 ASN 244 H 0.02 -0.02 -0.10 -0.55 8.53 7.89 1xr4A1 ASN 244 HA 0.02 0.25 0.72 -0.75 4.76 4.99 1xr4A1 ASN 244 HB2 0.02 0.08 0.14 -0.04 2.88 3.08 1xr4A1 ASN 244 HB3 0.02 -0.08 0.18 -0.04 2.79 2.87 1xr4A1 ASN 244 HD21 0.02 0.08 0.04 -0.04 7.03 7.12 1xr4A1 ASN 244 HD22 0.02 0.02 0.06 -0.04 7.74 7.80 1xr4A1 PRO 245 HA 0.03 0.07 0.16 -0.51 4.44 4.19 1xr4A1 PRO 245 HB2 0.01 0.07 0.03 -0.04 2.28 2.34 1xr4A1 PRO 245 HB3 0.02 0.11 0.09 -0.04 2.02 2.20 1xr4A1 PRO 245 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1xr4A1 PRO 245 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 1xr4A1 PRO 245 HD2 0.01 0.03 0.25 -0.04 3.68 3.94 1xr4A1 PRO 245 HD3 0.02 0.41 0.39 -0.04 3.65 4.43 1xr4A1 ARG 246 H 0.01 0.11 -0.25 -0.55 8.46 7.79 1xr4A1 ARG 246 HA -0.00 0.19 0.64 -0.75 4.34 4.41 1xr4A1 ARG 246 HB2 0.01 0.04 0.11 -0.04 1.90 2.02 1xr4A1 ARG 246 HB3 0.02 -0.03 0.02 -0.04 1.80 1.76 1xr4A1 ARG 246 HG2 0.02 -0.06 0.04 -0.04 1.67 1.63 1xr4A1 ARG 246 HG3 0.01 0.08 0.11 -0.04 1.67 1.83 1xr4A1 ARG 246 HD2 0.03 -0.02 0.05 -0.04 3.22 3.23 1xr4A1 ARG 246 HD3 0.05 -0.00 0.07 -0.04 3.22 3.29 1xr4A1 GLU 247 H 0.02 0.21 -0.17 -0.55 8.60 8.12 1xr4A1 GLU 247 HA 0.02 0.10 0.63 -0.75 4.29 4.28 1xr4A1 GLU 247 HB2 0.03 0.18 0.09 -0.04 2.09 2.35 1xr4A1 GLU 247 HB3 0.04 -0.06 -0.12 -0.04 1.99 1.80 1xr4A1 GLU 247 HG2 0.02 -0.03 0.06 -0.04 2.34 2.35 1xr4A1 GLU 247 HG3 0.02 0.01 0.01 -0.04 2.34 2.33 1xr4A1 LEU 248 H 0.04 0.37 -0.13 -0.55 8.37 8.10 1xr4A1 LEU 248 HA 0.13 0.06 0.52 -0.75 4.35 4.31 1xr4A1 LEU 248 HB2 0.07 0.05 -0.01 -0.04 1.64 1.71 1xr4A1 LEU 248 HB3 0.21 0.05 -0.04 -0.04 1.64 1.82 1xr4A1 LEU 248 HG 0.08 -0.02 -0.22 -0.04 1.64 1.43 1xr4A1 LEU 248 HD13 0.09 0.02 -0.12 -0.04 0.93 0.88 1xr4A1 LEU 248 HD23 0.18 0.04 -0.07 -0.04 0.89 1.00 1xr4A1 LEU 249 H -0.02 0.39 -0.30 -0.55 8.37 7.89 1xr4A1 LEU 249 HA -0.11 0.07 0.55 -0.75 4.35 4.10 1xr4A1 LEU 249 HB2 -0.04 0.07 0.17 -0.04 1.64 1.80 1xr4A1 LEU 249 HB3 -0.03 0.07 0.19 -0.04 1.64 1.82 1xr4A1 LEU 249 HG -0.05 0.02 -0.19 -0.04 1.64 1.38 1xr4A1 LEU 249 HD13 -0.07 -0.01 0.04 -0.04 0.93 0.84 1xr4A1 LEU 249 HD23 -0.06 0.00 0.08 -0.04 0.89 0.87 1xr4A1 ILE 250 H -0.03 0.30 -0.29 -0.55 8.25 7.68 1xr4A1 ILE 250 HA -0.03 0.16 0.25 -0.75 4.18 3.80 1xr4A1 ILE 250 HB 0.00 -0.02 0.08 -0.04 1.89 1.91 1xr4A1 ILE 250 HG12 0.01 -0.01 -0.39 -0.04 1.49 1.05 1xr4A1 ILE 250 HG13 -0.00 0.49 0.14 -0.04 1.21 1.80 1xr4A1 ILE 250 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.68 1xr4A1 ILE 250 HD13 0.02 -0.06 -0.21 -0.04 0.88 0.59 1xr4A1 ALA 251 H -0.04 0.35 -0.38 -0.55 8.40 7.78 1xr4A1 ALA 251 HA -0.01 0.07 0.34 -0.75 4.34 3.98 1xr4A1 ALA 251 HB3 0.12 -0.01 -0.05 -0.04 1.41 1.42 1xr4A1 ARG 252 H -0.41 0.49 -0.20 -0.55 8.46 7.79 1xr4A1 ARG 252 HA -0.85 0.02 0.50 -0.75 4.34 3.25 1xr4A1 ARG 252 HB2 -1.08 0.04 0.12 -0.04 1.90 0.94 1xr4A1 ARG 252 HB3 -0.37 0.06 0.18 -0.04 1.80 1.63 1xr4A1 ARG 252 HG2 -0.22 0.02 -0.17 -0.04 1.67 1.26 1xr4A1 ARG 252 HG3 -0.37 -0.02 -0.00 -0.04 1.67 1.24 1xr4A1 ARG 252 HD2 -0.13 -0.00 -0.03 -0.04 3.22 3.02 1xr4A1 ARG 252 HD3 -0.09 0.01 -0.03 -0.04 3.22 3.07 1xr4A1 GLN 253 H -0.18 0.52 -0.09 -0.55 8.47 8.18 1xr4A1 GLN 253 HA -0.08 0.03 0.45 -0.75 4.36 4.01 1xr4A1 GLN 253 HB2 -0.06 0.14 0.09 -0.04 2.15 2.28 1xr4A1 GLN 253 HB3 -0.04 -0.04 -0.07 -0.04 2.02 1.83 1xr4A1 GLN 253 HG2 -0.09 0.02 0.07 -0.04 2.40 2.36 1xr4A1 GLN 253 HG3 -0.05 0.01 -0.02 -0.04 2.39 2.29 1xr4A1 GLN 253 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.91 1xr4A1 GLN 253 HE22 -0.03 -0.02 -0.06 -0.04 7.69 7.55 1xr4A1 ALA 254 H -0.07 0.41 -0.30 -0.55 8.40 7.89 1xr4A1 ALA 254 HA -0.02 0.03 0.43 -0.75 4.34 4.02 1xr4A1 ALA 254 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 1xr4A1 ALA 255 H -0.08 0.51 -0.18 -0.55 8.40 8.10 1xr4A1 ALA 255 HA -0.11 0.01 0.58 -0.75 4.34 4.07 1xr4A1 ALA 255 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 1xr4A1 ASN 256 H -0.09 0.43 -0.24 -0.55 8.53 8.08 1xr4A1 ASN 256 HA -0.13 0.04 0.47 -0.75 4.76 4.39 1xr4A1 ASN 256 HB2 -0.02 0.20 0.12 -0.04 2.88 3.14 1xr4A1 ASN 256 HB3 0.09 -0.01 -0.07 -0.04 2.79 2.75 1xr4A1 ASN 256 HD21 -0.04 -0.05 -0.07 -0.04 7.03 6.83 1xr4A1 ASN 256 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.63 1xr4A1 VAL 257 H -0.04 0.37 -0.22 -0.55 8.24 7.80 1xr4A1 VAL 257 HA 0.03 0.06 0.37 -0.75 4.13 3.84 1xr4A1 VAL 257 HB -0.01 0.13 0.11 -0.04 2.12 2.30 1xr4A1 VAL 257 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.75 1xr4A1 VAL 257 HG23 0.01 0.05 -0.06 -0.04 0.95 0.91 1xr4A1 ILE 258 H -0.10 0.42 -0.26 -0.55 8.25 7.77 1xr4A1 ILE 258 HA -0.02 -0.01 0.32 -0.75 4.18 3.71 1xr4A1 ILE 258 HB -0.25 0.13 0.14 -0.04 1.89 1.87 1xr4A1 ILE 258 HG12 0.00 -0.04 -0.03 -0.04 1.49 1.37 1xr4A1 ILE 258 HG13 -0.03 0.09 0.04 -0.04 1.21 1.26 1xr4A1 ILE 258 HG23 -0.14 -0.01 -0.15 -0.04 0.93 0.58 1xr4A1 ILE 258 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.71 1xr4A1 GLU 259 H -0.39 0.55 -0.15 -0.55 8.60 8.07 1xr4A1 GLU 259 HA -0.74 -0.01 0.31 -0.75 4.29 3.10 1xr4A1 GLU 259 HB2 -0.62 0.07 0.15 -0.04 2.09 1.65 1xr4A1 GLU 259 HB3 -0.71 0.09 0.11 -0.04 1.99 1.44 1xr4A1 GLU 259 HG2 -0.43 0.01 -0.06 -0.04 2.34 1.82 1xr4A1 GLU 259 HG3 -0.55 -0.01 0.08 -0.04 2.34 1.82 1xr4A1 HIS 260 H -0.15 0.44 -0.42 -0.55 8.41 7.73 1xr4A1 HIS 260 HA -0.01 0.11 0.67 -0.75 4.63 4.65 1xr4A1 HIS 260 HB2 -0.03 0.06 0.02 -0.04 3.26 3.26 1xr4A1 HIS 260 HB3 -0.02 0.01 0.09 -0.04 3.20 3.25 1xr4A1 HIS 260 HD2 -0.05 0.06 -0.01 -0.04 6.97 6.93 1xr4A1 HIS 260 HE1 0.02 -0.04 -0.03 -0.04 7.75 7.67 1xr4A1 SER 261 H -0.01 0.40 -0.35 -0.55 8.46 7.96 1xr4A1 SER 261 HA 0.04 0.04 0.40 -0.75 4.49 4.22 1xr4A1 SER 261 HB2 0.21 -0.07 0.02 -0.04 3.95 4.06 1xr4A1 SER 261 HB3 0.07 0.22 0.06 -0.04 3.93 4.24 1xr4A1 GLY 262 H -0.03 0.17 -0.19 -0.55 8.43 7.83 1xr4A1 GLY 262 HA2 -0.11 0.04 0.26 -0.51 4.01 3.69 1xr4A1 GLY 262 HA3 -0.29 0.21 0.81 -0.51 4.01 4.23 1xr4A1 TYR 263 H 0.02 0.08 -0.04 -0.55 8.29 7.80 1xr4A1 TYR 263 HA 0.02 0.22 0.73 -0.75 4.56 4.78 1xr4A1 TYR 263 HB2 0.02 0.00 -0.04 -0.04 3.06 3.00 1xr4A1 TYR 263 HB3 0.05 -0.04 0.08 -0.04 2.98 3.03 1xr4A1 TYR 263 HD2 0.02 -0.02 -0.07 -0.04 7.15 7.03 1xr4A1 TYR 263 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.74 1xr4A1 PHE 264 H 0.09 0.06 -0.08 -0.55 8.34 7.85 1xr4A1 PHE 264 HA -0.56 0.09 0.51 -0.75 4.62 3.91 1xr4A1 PHE 264 HB2 -0.27 0.10 -0.13 -0.04 3.15 2.80 1xr4A1 PHE 264 HB3 -0.23 0.13 0.21 -0.04 3.06 3.13 1xr4A1 PHE 264 HD2 -0.67 0.00 -0.02 -0.04 7.28 6.55 1xr4A1 PHE 264 HE2 -0.65 0.02 -0.05 -0.04 7.38 6.66 1xr4A1 PHE 264 HZ -0.22 0.03 -0.05 -0.04 7.32 7.05 1xr4A1 CYS 265 H -0.12 0.49 0.04 -0.55 8.50 8.36 1xr4A1 CYS 265 HA -0.15 0.15 0.78 -0.75 4.58 4.61 1xr4A1 CYS 265 HB2 0.02 0.08 -0.15 -0.04 2.97 2.88 1xr4A1 CYS 265 HB3 -0.01 -0.05 0.05 -0.04 2.97 2.91 1xr4A1 ASP 266 H -0.04 0.10 0.11 -0.55 8.40 8.02 1xr4A1 ASP 266 HA 0.02 0.07 0.54 -0.75 4.63 4.50 1xr4A1 ASP 266 HB2 -0.01 0.00 0.17 -0.04 2.71 2.83 1xr4A1 ASP 266 HB3 0.00 -0.00 0.13 -0.04 2.70 2.79 1xr4A1 GLY 267 H 0.04 0.82 0.47 -0.55 8.43 9.22 1xr4A1 GLY 267 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.77 1xr4A1 GLY 267 HA3 0.03 0.11 0.59 -0.51 4.01 4.23 1xr4A1 PHE 268 H 0.27 0.36 0.14 -0.55 8.34 8.56 1xr4A1 PHE 268 HA -0.04 0.09 0.55 -0.75 4.62 4.47 1xr4A1 PHE 268 HB2 -0.00 -0.01 0.23 -0.04 3.15 3.33 1xr4A1 PHE 268 HB3 -0.05 0.18 0.27 -0.04 3.06 3.42 1xr4A1 PHE 268 HD2 -0.09 0.13 -0.07 -0.04 7.28 7.21 1xr4A1 PHE 268 HE2 -0.05 -0.01 -0.26 -0.04 7.38 7.03 1xr4A1 PHE 268 HZ 0.13 -0.01 -0.18 -0.04 7.32 7.22 1xr4A1 SER 269 H -0.06 0.17 0.36 -0.55 8.46 8.38 1xr4A1 SER 269 HA -0.65 0.25 1.13 -0.75 4.49 4.46 1xr4A1 SER 269 HB2 -1.78 0.03 0.13 -0.04 3.95 2.28 1xr4A1 SER 269 HB3 -0.65 0.06 0.09 -0.04 3.93 3.39 1xr4A1 LEU 270 H -0.43 0.55 0.42 -0.55 8.37 8.36 1xr4A1 LEU 270 HA -0.07 0.24 1.00 -0.75 4.35 4.76 1xr4A1 LEU 270 HB2 0.06 0.03 0.04 -0.04 1.64 1.73 1xr4A1 LEU 270 HB3 0.11 0.03 -0.24 -0.04 1.64 1.50 1xr4A1 LEU 270 HG -0.03 -0.10 -0.24 -0.04 1.64 1.24 1xr4A1 LEU 270 HD13 0.17 0.00 -0.15 -0.04 0.93 0.91 1xr4A1 LEU 270 HD23 -0.28 0.03 -0.01 -0.04 0.89 0.59 1xr4A1 GLN 271 H -0.00 0.71 0.41 -0.55 8.47 9.04 1xr4A1 GLN 271 HA 0.03 0.16 0.86 -0.75 4.36 4.66 1xr4A1 GLN 271 HB2 0.09 -0.04 0.11 -0.04 2.15 2.28 1xr4A1 GLN 271 HB3 0.05 -0.00 0.27 -0.04 2.02 2.30 1xr4A1 GLN 271 HG2 0.09 -0.09 -0.11 -0.04 2.40 2.24 1xr4A1 GLN 271 HG3 0.10 0.21 0.11 -0.04 2.39 2.78 1xr4A1 GLN 271 HE21 0.43 -0.15 -0.06 -0.04 6.97 7.15 1xr4A1 GLN 271 HE22 0.21 0.03 -0.00 -0.04 7.69 7.88 1xr4A1 THR 272 H 0.04 0.15 0.16 -0.55 8.28 8.08 1xr4A1 THR 272 HA 0.04 0.19 0.96 -0.75 4.39 4.83 1xr4A1 THR 272 HB 0.04 0.20 0.30 -0.04 4.32 4.82 1xr4A1 THR 272 HG23 0.05 -0.02 -0.08 -0.04 1.22 1.13 1xr4A1 GLY 273 H 0.03 0.43 -0.03 -0.55 8.43 8.31 1xr4A1 GLY 273 HA2 0.01 0.14 0.50 -0.51 4.01 4.15 1xr4A1 GLY 273 HA3 0.01 -0.10 0.25 -0.51 4.01 3.66 1xr4A1 THR 274 H -0.09 0.05 0.16 -0.55 8.28 7.85 1xr4A1 THR 274 HA -0.11 0.24 0.72 -0.75 4.39 4.48 1xr4A1 THR 274 HB -0.45 0.03 0.13 -0.04 4.32 3.99 1xr4A1 THR 274 HG23 -0.77 0.02 -0.02 -0.04 1.22 0.41 1xr4A1 GLY 275 H -0.04 0.08 0.06 -0.55 8.43 7.98 1xr4A1 GLY 275 HA2 -0.01 0.21 0.54 -0.51 4.01 4.23 1xr4A1 GLY 275 HA3 -0.02 0.05 0.38 -0.51 4.01 3.91 1xr4A1 GLY 276 H 0.01 0.17 0.16 -0.55 8.43 8.23 1xr4A1 GLY 276 HA2 0.02 0.07 0.37 -0.51 4.01 3.96 1xr4A1 GLY 276 HA3 0.02 0.08 0.33 -0.51 4.01 3.93 1xr4A1 ALA 277 H 0.03 0.21 0.17 -0.55 8.40 8.26 1xr4A1 ALA 277 HA 0.05 0.09 0.41 -0.75 4.34 4.13 1xr4A1 ALA 277 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 1xr4A1 SER 278 H 0.03 0.07 -0.19 -0.55 8.46 7.82 1xr4A1 SER 278 HA 0.03 0.20 0.23 -0.75 4.49 4.20 1xr4A1 SER 278 HB2 0.03 0.02 0.11 -0.04 3.95 4.07 1xr4A1 SER 278 HB3 0.03 0.18 -0.01 -0.04 3.93 4.09 1xr4A1 LEU 279 H 0.02 0.48 -0.29 -0.55 8.37 8.03 1xr4A1 LEU 279 HA 0.02 0.22 0.70 -0.75 4.35 4.53 1xr4A1 LEU 279 HB2 -0.00 -0.09 -0.38 -0.04 1.64 1.12 1xr4A1 LEU 279 HB3 0.02 -0.02 -0.19 -0.04 1.64 1.40 1xr4A1 LEU 279 HG 0.02 -0.06 -0.27 -0.04 1.64 1.28 1xr4A1 LEU 279 HD13 0.02 0.02 0.02 -0.04 0.93 0.94 1xr4A1 LEU 279 HD23 0.00 0.02 -0.20 -0.04 0.89 0.67 1xr4A1 ALA 280 H 0.05 0.45 -0.06 -0.55 8.40 8.29 1xr4A1 ALA 280 HA 0.04 -0.01 0.24 -0.75 4.34 3.86 1xr4A1 ALA 280 HB3 0.11 -0.01 0.02 -0.04 1.41 1.49 1xr4A1 VAL 281 H 0.09 0.39 -0.52 -0.55 8.24 7.65 1xr4A1 VAL 281 HA 0.24 0.04 0.39 -0.75 4.13 4.05 1xr4A1 VAL 281 HB 0.07 0.08 0.06 -0.04 2.12 2.28 1xr4A1 VAL 281 HG13 0.06 0.04 -0.12 -0.04 0.97 0.91 1xr4A1 VAL 281 HG23 0.05 0.03 -0.06 -0.04 0.95 0.93 1xr4A1 THR 282 H 0.06 0.47 -0.26 -0.55 8.28 8.01 1xr4A1 THR 282 HA 0.06 0.05 0.30 -0.75 4.39 4.05 1xr4A1 THR 282 HB 0.03 0.02 -0.01 -0.04 4.32 4.32 1xr4A1 THR 282 HG23 0.04 0.03 0.05 -0.04 1.22 1.30 1xr4A1 ARG 283 H -0.05 0.30 -0.24 -0.55 8.46 7.92 1xr4A1 ARG 283 HA -0.14 0.06 0.45 -0.75 4.34 3.95 1xr4A1 ARG 283 HB2 -0.22 -0.08 0.10 -0.04 1.90 1.66 1xr4A1 ARG 283 HB3 -0.74 0.07 0.08 -0.04 1.80 1.17 1xr4A1 ARG 283 HG2 -0.51 0.04 -0.15 -0.04 1.67 1.00 1xr4A1 ARG 283 HG3 -0.23 -0.02 0.03 -0.04 1.67 1.41 1xr4A1 ARG 283 HD2 -0.69 0.00 -0.05 -0.04 3.22 2.44 1xr4A1 ARG 283 HD3 -0.28 0.01 -0.05 -0.04 3.22 2.86 1xr4A1 PHE 284 H -0.03 0.28 -0.17 -0.55 8.34 7.86 1xr4A1 PHE 284 HA -0.01 0.07 0.46 -0.75 4.62 4.39 1xr4A1 PHE 284 HB2 -0.03 0.11 0.10 -0.04 3.15 3.30 1xr4A1 PHE 284 HB3 -0.04 0.01 0.06 -0.04 3.06 3.05 1xr4A1 PHE 284 HD2 -0.01 0.07 -0.06 -0.04 7.28 7.24 1xr4A1 PHE 284 HE2 -0.00 -0.04 -0.06 -0.04 7.38 7.24 1xr4A1 PHE 284 HZ 0.00 -0.06 -0.04 -0.04 7.32 7.17 1xr4A1 LEU 285 H 0.11 0.50 0.02 -0.55 8.37 8.45 1xr4A1 LEU 285 HA -0.01 0.04 0.50 -0.75 4.35 4.13 1xr4A1 LEU 285 HB2 0.10 -0.02 0.06 -0.04 1.64 1.74 1xr4A1 LEU 285 HB3 0.19 0.04 -0.11 -0.04 1.64 1.73 1xr4A1 LEU 285 HG 0.04 0.03 -0.03 -0.04 1.64 1.64 1xr4A1 LEU 285 HD13 0.16 -0.02 -0.14 -0.04 0.93 0.89 1xr4A1 LEU 285 HD23 -0.14 0.00 -0.01 -0.04 0.89 0.70 1xr4A1 GLU 286 H 0.04 0.49 -0.22 -0.55 8.60 8.36 1xr4A1 GLU 286 HA 0.08 0.04 0.33 -0.75 4.29 3.98 1xr4A1 GLU 286 HB2 0.02 -0.03 0.11 -0.04 2.09 2.15 1xr4A1 GLU 286 HB3 -0.01 0.09 0.11 -0.04 1.99 2.13 1xr4A1 GLU 286 HG2 0.02 0.06 -0.23 -0.04 2.34 2.14 1xr4A1 GLU 286 HG3 0.03 0.00 0.03 -0.04 2.34 2.36 1xr4A1 ASP 287 H 0.02 0.19 -0.31 -0.55 8.40 7.75 1xr4A1 ASP 287 HA 0.04 0.03 0.48 -0.75 4.63 4.43 1xr4A1 ASP 287 HB2 0.00 -0.05 0.11 -0.04 2.71 2.74 1xr4A1 ASP 287 HB3 0.05 0.11 0.16 -0.04 2.70 2.98 1xr4A1 LYS 288 H 0.05 0.40 -0.09 -0.55 8.42 8.23 1xr4A1 LYS 288 HA 0.11 -0.04 0.33 -0.75 4.32 3.97 1xr4A1 LYS 288 HB2 -0.14 0.09 0.16 -0.04 1.87 1.93 1xr4A1 LYS 288 HB3 -0.25 -0.06 0.12 -0.04 1.79 1.56 1xr4A1 LYS 288 HG2 -0.03 -0.06 -0.00 -0.04 1.46 1.32 1xr4A1 LYS 288 HG3 -0.01 0.21 0.08 -0.04 1.46 1.70 1xr4A1 LYS 288 HD2 -0.22 -0.06 -0.15 -0.04 1.69 1.23 1xr4A1 LYS 288 HD3 -0.48 0.00 -0.02 -0.04 1.68 1.14 1xr4A1 LYS 288 HE2 -0.15 0.00 -0.08 -0.04 2.99 2.72 1xr4A1 LYS 288 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.83 1xr4A1 ARG 290 HA 0.06 -0.10 0.34 -0.75 4.34 3.88 1xr4A1 ARG 290 HB2 0.06 0.03 0.14 -0.04 1.90 2.08 1xr4A1 ARG 290 HB3 0.04 -0.13 0.04 -0.04 1.80 1.72 1xr4A1 ARG 290 HG2 0.04 -0.03 0.10 -0.04 1.67 1.74 1xr4A1 ARG 290 HG3 0.05 0.28 0.14 -0.04 1.67 2.10 1xr4A1 ARG 290 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.13 1xr4A1 ARG 290 HD3 0.03 -0.05 0.02 -0.04 3.22 3.18 1xr4A1 ARG 291 H 0.13 0.44 -0.93 -0.55 8.46 7.54 1xr4A1 ARG 291 HA 0.09 -0.10 0.41 -0.75 4.34 3.98 1xr4A1 ARG 291 HB2 0.14 0.22 0.10 -0.04 1.90 2.32 1xr4A1 ARG 291 HB3 0.34 -0.07 0.14 -0.04 1.80 2.17 1xr4A1 ARG 291 HG2 0.08 -0.05 -0.05 -0.04 1.67 1.60 1xr4A1 ARG 291 HG3 0.07 -0.05 0.02 -0.04 1.67 1.67 1xr4A1 ARG 291 HD2 0.10 0.03 -0.09 -0.04 3.22 3.23 1xr4A1 ARG 291 HD3 0.11 -0.04 -0.03 -0.04 3.22 3.21 1xr4A1 HIS 292 H 0.55 0.44 0.24 -0.55 8.41 9.09 1xr4A1 HIS 292 HA 0.03 -0.02 0.59 -0.75 4.63 4.48 1xr4A1 HIS 292 HB2 0.03 0.09 0.04 -0.04 3.26 3.38 1xr4A1 HIS 292 HB3 -0.01 -0.13 0.09 -0.04 3.20 3.11 1xr4A1 HIS 292 HD2 0.07 -0.00 0.05 -0.04 6.97 7.04 1xr4A1 HIS 292 HE1 0.05 -0.06 0.02 -0.04 7.75 7.71 1xr4A1 ASN 293 H 0.07 0.04 0.01 -0.55 8.53 8.10 1xr4A1 ASN 293 HA 0.05 0.42 0.97 -0.75 4.76 5.45 1xr4A1 ASN 293 HB2 0.02 -0.02 0.04 -0.04 2.88 2.88 1xr4A1 ASN 293 HB3 0.02 -0.09 0.22 -0.04 2.79 2.90 1xr4A1 ASN 293 HD21 0.02 -0.06 0.01 -0.04 7.03 6.96 1xr4A1 ASN 293 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 1xr4A1 ILE 294 H 0.03 0.36 -0.45 -0.55 8.25 7.65 1xr4A1 ILE 294 HA -0.01 0.16 0.99 -0.75 4.18 4.57 1xr4A1 ILE 294 HB -0.08 -0.07 -0.08 -0.04 1.89 1.61 1xr4A1 ILE 294 HG12 -0.24 0.05 -0.23 -0.04 1.49 1.03 1xr4A1 ILE 294 HG13 -0.12 0.07 -0.48 -0.04 1.21 0.64 1xr4A1 ILE 294 HG23 -0.05 -0.02 -0.21 -0.04 0.93 0.60 1xr4A1 ILE 294 HD13 -1.16 0.02 -0.38 -0.04 0.88 -0.69 1xr4A1 THR 295 H 0.01 0.05 0.22 -0.55 8.28 8.01 1xr4A1 THR 295 HA 0.03 0.29 0.86 -0.75 4.39 4.81 1xr4A1 THR 295 HB -0.02 0.13 0.04 -0.04 4.32 4.43 1xr4A1 THR 295 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.03 1xr4A1 ALA 296 H -0.10 0.99 0.40 -0.55 8.40 9.14 1xr4A1 ALA 296 HA -0.49 0.09 0.87 -0.75 4.34 4.06 1xr4A1 ALA 296 HB3 -0.58 -0.01 0.07 -0.04 1.41 0.84 1xr4A1 SER 297 H -0.21 0.42 -0.11 -0.55 8.46 8.02 1xr4A1 SER 297 HA -0.01 0.04 0.57 -0.75 4.49 4.33 1xr4A1 SER 297 HB2 0.11 -0.06 0.05 -0.04 3.95 4.00 1xr4A1 SER 297 HB3 0.01 0.02 0.17 -0.04 3.93 4.09 1xr4A1 PHE 298 H -0.29 0.24 0.12 -0.55 8.34 7.85 1xr4A1 PHE 298 HA -0.09 0.22 0.55 -0.75 4.62 4.56 1xr4A1 PHE 298 HB2 -0.06 0.00 -0.02 -0.04 3.15 3.03 1xr4A1 PHE 298 HB3 -0.06 0.09 -0.19 -0.04 3.06 2.86 1xr4A1 PHE 298 HD2 -0.04 0.01 -0.32 -0.04 7.28 6.89 1xr4A1 PHE 298 HE2 -0.00 0.02 -0.13 -0.04 7.38 7.23 1xr4A1 PHE 298 HZ -0.00 0.10 -0.26 -0.04 7.32 7.11 1xr4A1 GLY 299 H 0.06 0.56 0.38 -0.55 8.43 8.88 1xr4A1 GLY 299 HA2 -0.12 0.31 1.03 -0.51 4.01 4.73 1xr4A1 GLY 299 HA3 -0.05 -0.04 0.40 -0.51 4.01 3.81 1xr4A1 LEU 300 H 0.03 0.63 0.42 -0.55 8.37 8.90 1xr4A1 LEU 300 HA 0.13 0.24 1.12 -0.75 4.35 5.09 1xr4A1 LEU 300 HB2 0.44 0.04 -0.14 -0.04 1.64 1.94 1xr4A1 LEU 300 HB3 0.19 -0.00 0.01 -0.04 1.64 1.80 1xr4A1 LEU 300 HG 0.35 -0.09 -0.11 -0.04 1.64 1.76 1xr4A1 LEU 300 HD13 0.18 0.04 -0.01 -0.04 0.93 1.10 1xr4A1 LEU 300 HD23 0.34 0.02 -0.23 -0.04 0.89 0.97 1xr4A1 GLY 301 H -0.01 0.65 0.34 -0.55 8.43 8.86 1xr4A1 GLY 301 HA2 -0.02 -0.03 0.02 -0.51 4.01 3.46 1xr4A1 GLY 301 HA3 0.10 0.26 0.72 -0.51 4.01 4.58 1xr4A1 GLY 302 H 0.20 0.15 0.15 -0.55 8.43 8.39 1xr4A1 GLY 302 HA2 -0.08 0.33 0.70 -0.51 4.01 4.45 1xr4A1 GLY 302 HA3 0.20 -0.04 0.39 -0.51 4.01 4.05 1xr4A1 ILE 303 H 0.04 0.13 -0.04 -0.55 8.25 7.83 1xr4A1 ILE 303 HA 0.08 0.14 0.45 -0.75 4.18 4.08 1xr4A1 ILE 303 HB 0.13 -0.11 -0.00 -0.04 1.89 1.87 1xr4A1 ILE 303 HG12 0.01 -0.10 -0.22 -0.04 1.49 1.15 1xr4A1 ILE 303 HG13 -0.14 0.06 -0.24 -0.04 1.21 0.84 1xr4A1 ILE 303 HG23 -0.09 0.02 -0.11 -0.04 0.93 0.71 1xr4A1 ILE 303 HD13 -0.04 0.06 -0.34 -0.04 0.88 0.52 1xr4A1 THR 304 H 0.08 0.25 0.17 -0.55 8.28 8.23 1xr4A1 THR 304 HA 0.14 0.06 0.85 -0.75 4.39 4.69 1xr4A1 THR 304 HB 0.06 -0.14 0.13 -0.04 4.32 4.33 1xr4A1 THR 304 HG23 0.07 0.06 -0.02 -0.04 1.22 1.29 1xr4A1 GLY 305 H 0.07 0.11 0.14 -0.55 8.43 8.20 1xr4A1 GLY 305 HA2 0.06 0.11 0.33 -0.51 4.01 4.00 1xr4A1 GLY 305 HA3 0.05 -0.03 0.31 -0.51 4.01 3.83 1xr4A1 THR 306 H 0.04 0.03 -0.23 -0.55 8.28 7.58 1xr4A1 THR 306 HA 0.02 0.10 0.23 -0.75 4.39 3.99 1xr4A1 THR 306 HB 0.01 0.03 0.01 -0.04 4.32 4.34 1xr4A1 THR 306 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.16 1xr4A1 VAL 308 HA 0.02 -0.01 0.24 -0.75 4.13 3.63 1xr4A1 VAL 308 HB 0.06 0.06 0.11 -0.04 2.12 2.31 1xr4A1 VAL 308 HG13 0.10 0.01 -0.20 -0.04 0.97 0.84 1xr4A1 VAL 308 HG23 0.11 0.02 -0.10 -0.04 0.95 0.95 1xr4A1 ASP 309 H 0.04 0.69 -0.55 -0.55 8.40 8.04 1xr4A1 ASP 309 HA 0.04 0.00 0.38 -0.75 4.63 4.29 1xr4A1 ASP 309 HB2 0.03 -0.04 0.05 -0.04 2.71 2.70 1xr4A1 ASP 309 HB3 0.02 0.16 0.12 -0.04 2.70 2.96 1xr4A1 LEU 310 H 0.03 0.37 0.16 -0.55 8.37 8.39 1xr4A1 LEU 310 HA 0.03 0.10 0.46 -0.75 4.35 4.18 1xr4A1 LEU 310 HB2 0.03 -0.01 -0.06 -0.04 1.64 1.56 1xr4A1 LEU 310 HB3 0.03 0.01 -0.04 -0.04 1.64 1.61 1xr4A1 LEU 310 HG 0.02 0.24 0.06 -0.04 1.64 1.92 1xr4A1 LEU 310 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 1xr4A1 LEU 310 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.81 1xr4A1 HIS 311 H 0.12 0.15 -0.31 -0.55 8.41 7.82 1xr4A1 HIS 311 HA -0.01 0.21 0.54 -0.75 4.63 4.61 1xr4A1 HIS 311 HB2 -0.05 -0.10 0.00 -0.04 3.26 3.08 1xr4A1 HIS 311 HB3 -0.01 0.21 0.11 -0.04 3.20 3.46 1xr4A1 HIS 311 HD2 0.03 -0.03 -0.13 -0.04 6.97 6.80 1xr4A1 HIS 311 HE1 0.11 0.17 -0.14 -0.04 7.75 7.85 1xr4A1 GLU 312 H 0.05 0.43 -0.15 -0.55 8.60 8.38 1xr4A1 GLU 312 HA -0.10 0.06 0.36 -0.75 4.29 3.85 1xr4A1 GLU 312 HB2 0.02 0.08 0.14 -0.04 2.09 2.28 1xr4A1 GLU 312 HB3 -0.00 -0.04 0.01 -0.04 1.99 1.92 1xr4A1 GLU 312 HG2 0.00 -0.02 0.01 -0.04 2.34 2.30 1xr4A1 GLU 312 HG3 0.05 0.01 -0.05 -0.04 2.34 2.31 1xr4A1 LYS 313 H -0.01 0.25 -0.29 -0.55 8.42 7.82 1xr4A1 LYS 313 HA -0.02 0.12 0.71 -0.75 4.32 4.38 1xr4A1 LYS 313 HB2 0.01 0.01 0.04 -0.04 1.87 1.88 1xr4A1 LYS 313 HB3 0.00 -0.00 0.16 -0.04 1.79 1.91 1xr4A1 LYS 313 HG2 0.00 -0.05 -0.01 -0.04 1.46 1.36 1xr4A1 LYS 313 HG3 0.01 0.25 0.07 -0.04 1.46 1.74 1xr4A1 LYS 313 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.61 1xr4A1 LYS 313 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 1xr4A1 LYS 313 HE2 0.01 -0.06 -0.14 -0.04 2.99 2.77 1xr4A1 LYS 313 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 1xr4A1 GLY 314 H -0.06 0.38 -0.52 -0.55 8.43 7.68 1xr4A1 GLY 314 HA2 -0.06 0.07 0.23 -0.51 4.01 3.73 1xr4A1 GLY 314 HA3 -0.03 0.05 0.36 -0.51 4.01 3.89 1xr4A1 LEU 315 H 0.00 0.31 -0.23 -0.55 8.37 7.91 1xr4A1 LEU 315 HA 0.01 0.14 0.41 -0.75 4.35 4.15 1xr4A1 LEU 315 HB2 0.02 -0.04 0.06 -0.04 1.64 1.65 1xr4A1 LEU 315 HB3 0.04 -0.03 0.04 -0.04 1.64 1.65 1xr4A1 LEU 315 HG 0.02 0.05 -0.11 -0.04 1.64 1.55 1xr4A1 LEU 315 HD13 0.03 -0.02 0.02 -0.04 0.93 0.92 1xr4A1 LEU 315 HD23 0.03 0.03 -0.01 -0.04 0.89 0.90 1xr4A1 ILE 316 H 0.03 0.27 -0.23 -0.55 8.25 7.76 1xr4A1 ILE 316 HA -0.06 0.21 0.78 -0.75 4.18 4.35 1xr4A1 ILE 316 HB 0.06 -0.09 -0.15 -0.04 1.89 1.67 1xr4A1 ILE 316 HG12 -0.11 0.06 -0.21 -0.04 1.49 1.20 1xr4A1 ILE 316 HG13 -0.01 -0.05 -0.56 -0.04 1.21 0.54 1xr4A1 ILE 316 HG23 -0.06 0.01 -0.30 -0.04 0.93 0.54 1xr4A1 ILE 316 HD13 -0.01 -0.04 -0.19 -0.04 0.88 0.59 1xr4A1 LYS 317 H -0.00 0.64 0.10 -0.55 8.42 8.61 1xr4A1 LYS 317 HA 0.04 0.04 0.10 -0.75 4.32 3.76 1xr4A1 LYS 317 HB2 0.00 0.18 0.24 -0.04 1.87 2.25 1xr4A1 LYS 317 HB3 -0.03 -0.09 0.09 -0.04 1.79 1.73 1xr4A1 LYS 317 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.36 1xr4A1 LYS 317 HG3 -0.02 0.10 -0.06 -0.04 1.46 1.45 1xr4A1 LYS 317 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.59 1xr4A1 LYS 317 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.55 1xr4A1 LYS 317 HE2 -0.01 0.07 -0.01 -0.04 2.99 3.00 1xr4A1 LYS 317 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1xr4A1 ALA 318 H 0.08 0.18 -0.10 -0.55 8.40 8.01 1xr4A1 ALA 318 HA 0.11 0.18 0.75 -0.75 4.34 4.63 1xr4A1 ALA 318 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1xr4A1 LEU 319 H -0.22 0.85 0.47 -0.55 8.37 8.92 1xr4A1 LEU 319 HA -0.10 0.14 1.07 -0.75 4.35 4.71 1xr4A1 LEU 319 HB2 -0.69 -0.02 0.16 -0.04 1.64 1.04 1xr4A1 LEU 319 HB3 -0.44 -0.07 -0.01 -0.04 1.64 1.08 1xr4A1 LEU 319 HG -0.57 0.05 -0.25 -0.04 1.64 0.84 1xr4A1 LEU 319 HD13 -0.43 -0.02 -0.03 -0.04 0.93 0.40 1xr4A1 LEU 319 HD23 -0.12 -0.00 0.02 -0.04 0.89 0.74 1xr4A1 LEU 320 H 0.00 0.77 0.36 -0.55 8.37 8.96 1xr4A1 LEU 320 HA -0.02 0.29 0.99 -0.75 4.35 4.86 1xr4A1 LEU 320 HB2 0.04 -0.03 0.14 -0.04 1.64 1.75 1xr4A1 LEU 320 HB3 -0.04 -0.06 -0.03 -0.04 1.64 1.46 1xr4A1 LEU 320 HG -0.08 -0.00 -0.29 -0.04 1.64 1.22 1xr4A1 LEU 320 HD13 -0.40 0.00 -0.10 -0.04 0.93 0.38 1xr4A1 LEU 320 HD23 -0.08 0.04 -0.09 -0.04 0.89 0.72 1xr4A1 ASP 321 H -0.03 0.52 0.24 -0.55 8.40 8.59 1xr4A1 ASP 321 HA -0.06 0.16 0.59 -0.75 4.63 4.56 1xr4A1 ASP 321 HB2 0.20 0.07 -0.25 -0.04 2.71 2.68 1xr4A1 ASP 321 HB3 0.05 0.06 0.01 -0.04 2.70 2.78 1xr4A1 THR 322 H -0.27 0.74 0.41 -0.55 8.28 8.61 1xr4A1 THR 322 HA -0.31 0.33 0.95 -0.75 4.39 4.61 1xr4A1 THR 322 HB -0.57 0.06 -0.04 -0.04 4.32 3.74 1xr4A1 THR 322 HG23 -0.64 0.01 -0.24 -0.04 1.22 0.30 1xr4A1 GLN 323 H -0.22 0.22 0.06 -0.55 8.47 7.98 1xr4A1 GLN 323 HA -0.25 0.14 0.56 -0.75 4.36 4.05 1xr4A1 GLN 323 HB2 -0.03 0.03 -0.19 -0.04 2.15 1.92 1xr4A1 GLN 323 HB3 -0.35 -0.08 0.06 -0.04 2.02 1.61 1xr4A1 GLN 323 HG2 -0.68 0.17 -0.28 -0.04 2.40 1.58 1xr4A1 GLN 323 HG3 -0.29 0.02 0.06 -0.04 2.39 2.14 1xr4A1 GLN 323 HE21 -0.02 -0.05 -0.07 -0.04 6.97 6.79 1xr4A1 GLN 323 HE22 -0.29 0.14 -0.06 -0.04 7.69 7.44 1xr4A1 SER 324 H -0.20 0.21 0.21 -0.55 8.46 8.14 1xr4A1 SER 324 HA -0.04 0.08 0.75 -0.75 4.49 4.53 1xr4A1 SER 324 HB2 -0.06 0.42 0.32 -0.04 3.95 4.59 1xr4A1 SER 324 HB3 0.01 -0.08 -0.02 -0.04 3.93 3.80 1xr4A1 PHE 325 H 0.14 0.70 0.29 -0.55 8.34 8.92 1xr4A1 PHE 325 HA 0.03 0.18 0.59 -0.75 4.62 4.66 1xr4A1 PHE 325 HB2 0.04 0.11 -0.00 -0.04 3.15 3.25 1xr4A1 PHE 325 HB3 0.04 -0.04 0.10 -0.04 3.06 3.12 1xr4A1 PHE 325 HD2 0.05 0.11 -0.12 -0.04 7.28 7.27 1xr4A1 PHE 325 HE2 0.09 -0.06 0.03 -0.04 7.38 7.39 1xr4A1 PHE 325 HZ 0.15 -0.07 -0.02 -0.04 7.32 7.34 1xr4A1 ASP 326 H 0.11 0.09 0.03 -0.55 8.40 8.08 1xr4A1 ASP 326 HA 0.09 0.33 0.44 -0.75 4.63 4.73 1xr4A1 ASP 326 HB2 0.07 0.07 0.01 -0.04 2.71 2.82 1xr4A1 ASP 326 HB3 0.09 0.17 0.04 -0.04 2.70 2.96 1xr4A1 GLY 327 H 0.05 0.67 0.14 -0.55 8.43 8.75 1xr4A1 GLY 327 HA2 0.04 0.17 0.43 -0.51 4.01 4.14 1xr4A1 GLY 327 HA3 0.04 0.30 0.15 -0.51 4.01 4.00 1xr4A1 ASP 328 H 0.05 -0.02 -0.07 -0.55 8.40 7.81 1xr4A1 ASP 328 HA 0.03 0.20 0.56 -0.75 4.63 4.67 1xr4A1 ASP 328 HB2 0.05 -0.20 0.12 -0.04 2.71 2.65 1xr4A1 ASP 328 HB3 0.05 0.14 -0.00 -0.04 2.70 2.84 1xr4A1 ALA 329 H 0.07 -0.03 -0.26 -0.55 8.40 7.64 1xr4A1 ALA 329 HA 0.17 0.15 0.34 -0.75 4.34 4.25 1xr4A1 ALA 329 HB3 0.12 -0.03 -0.15 -0.04 1.41 1.32 1xr4A1 ALA 330 H 0.04 0.48 -0.14 -0.55 8.40 8.24 1xr4A1 ALA 330 HA -0.01 -0.10 0.37 -0.75 4.34 3.85 1xr4A1 ALA 330 HB3 0.04 0.07 -0.10 -0.04 1.41 1.38 1xr4A1 ARG 331 H 0.01 0.42 -0.32 -0.55 8.46 8.01 1xr4A1 ARG 331 HA -0.05 0.06 0.49 -0.75 4.34 4.09 1xr4A1 ARG 331 HB2 0.01 0.05 0.21 -0.04 1.90 2.12 1xr4A1 ARG 331 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.73 1xr4A1 ARG 331 HG2 0.01 -0.02 0.04 -0.04 1.67 1.66 1xr4A1 ARG 331 HG3 0.02 0.11 0.07 -0.04 1.67 1.82 1xr4A1 ARG 331 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 1xr4A1 ARG 331 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 1xr4A1 SER 332 H -0.00 0.55 -0.05 -0.55 8.46 8.41 1xr4A1 SER 332 HA -0.01 0.01 0.63 -0.75 4.49 4.37 1xr4A1 SER 332 HB2 0.10 -0.03 0.09 -0.04 3.95 4.07 1xr4A1 SER 332 HB3 0.16 0.06 0.15 -0.04 3.93 4.26 1xr4A1 LEU 333 H -0.36 0.42 -0.28 -0.55 8.37 7.60 1xr4A1 LEU 333 HA -0.85 0.14 0.47 -0.75 4.35 3.36 1xr4A1 LEU 333 HB2 -0.81 -0.09 -0.04 -0.04 1.64 0.65 1xr4A1 LEU 333 HB3 -0.25 0.12 0.08 -0.04 1.64 1.54 1xr4A1 LEU 333 HG -0.10 0.05 -0.29 -0.04 1.64 1.27 1xr4A1 LEU 333 HD13 -0.11 0.07 -0.21 -0.04 0.93 0.63 1xr4A1 LEU 333 HD23 0.06 -0.08 -0.15 -0.04 0.89 0.68 1xr4A1 ALA 334 H -0.41 0.25 -0.23 -0.55 8.40 7.46 1xr4A1 ALA 334 HA -1.07 0.01 0.47 -0.75 4.34 2.99 1xr4A1 ALA 334 HB3 -0.52 0.00 0.10 -0.04 1.41 0.95 1xr4A1 GLN 335 H -0.19 0.38 -0.05 -0.55 8.47 8.07 1xr4A1 GLN 335 HA -0.11 0.10 0.61 -0.75 4.36 4.20 1xr4A1 GLN 335 HB2 -0.05 -0.01 0.10 -0.04 2.15 2.15 1xr4A1 GLN 335 HB3 -0.04 -0.05 0.00 -0.04 2.02 1.88 1xr4A1 GLN 335 HG2 -0.08 0.11 0.04 -0.04 2.40 2.43 1xr4A1 GLN 335 HG3 -0.04 -0.07 -0.01 -0.04 2.39 2.23 1xr4A1 GLN 335 HE21 -0.04 -0.03 0.00 -0.04 6.97 6.87 1xr4A1 GLN 335 HE22 -0.04 0.00 0.03 -0.04 7.69 7.64 1xr4A1 ASN 336 H -0.07 0.55 0.03 -0.55 8.53 8.50 1xr4A1 ASN 336 HA -0.01 0.14 0.66 -0.75 4.76 4.79 1xr4A1 ASN 336 HB2 0.16 0.12 0.18 -0.04 2.88 3.30 1xr4A1 ASN 336 HB3 0.21 -0.08 0.01 -0.04 2.79 2.89 1xr4A1 ASN 336 HD21 0.03 -0.04 -0.05 -0.04 7.03 6.93 1xr4A1 ASN 336 HD22 0.02 0.07 -0.03 -0.04 7.74 7.76 1xr4A1 PRO 337 HA -0.09 0.18 0.34 -0.51 4.44 4.35 1xr4A1 PRO 337 HB2 -0.35 0.00 0.02 -0.04 2.28 1.91 1xr4A1 PRO 337 HB3 -0.13 0.03 0.10 -0.04 2.02 1.98 1xr4A1 PRO 337 HG2 -0.37 0.01 0.10 -0.04 2.03 1.72 1xr4A1 PRO 337 HG3 -0.15 0.02 0.10 -0.04 2.03 1.97 1xr4A1 PRO 337 HD2 -0.06 0.03 0.24 -0.04 3.68 3.85 1xr4A1 PRO 337 HD3 -0.07 0.28 0.30 -0.04 3.65 4.12 1xr4A1 HIS 338 H -0.00 0.09 -0.16 -0.55 8.41 7.79 1xr4A1 HIS 338 HA 0.04 0.22 0.89 -0.75 4.63 5.03 1xr4A1 HIS 338 HB2 0.29 0.06 0.14 -0.04 3.26 3.70 1xr4A1 HIS 338 HB3 0.11 -0.01 0.32 -0.04 3.20 3.58 1xr4A1 HIS 338 HD2 0.04 0.04 0.04 -0.04 6.97 7.05 1xr4A1 HIS 338 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.66 1xr4A1 HIS 339 H 0.13 0.36 -0.41 -0.55 8.41 7.94 1xr4A1 HIS 339 HA -0.17 0.01 0.84 -0.75 4.63 4.56 1xr4A1 HIS 339 HB2 -0.11 -0.09 0.00 -0.04 3.26 3.02 1xr4A1 HIS 339 HB3 -0.07 0.34 0.18 -0.04 3.20 3.62 1xr4A1 HIS 339 HD2 -0.08 0.12 -0.39 -0.04 6.97 6.58 1xr4A1 HIS 339 HE1 -0.02 -0.12 -0.07 -0.04 7.75 7.49 1xr4A1 ILE 340 H 0.07 0.80 0.20 -0.55 8.25 8.77 1xr4A1 ILE 340 HA 0.01 0.20 0.70 -0.75 4.18 4.34 1xr4A1 ILE 340 HB -0.00 -0.02 0.11 -0.04 1.89 1.94 1xr4A1 ILE 340 HG12 0.04 0.06 -0.04 -0.04 1.49 1.52 1xr4A1 ILE 340 HG13 0.06 -0.10 -0.43 -0.04 1.21 0.71 1xr4A1 ILE 340 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1xr4A1 ILE 340 HD13 0.05 -0.01 -0.00 -0.04 0.88 0.88 1xr4A1 GLU 341 H -0.02 0.21 0.19 -0.55 8.60 8.44 1xr4A1 GLU 341 HA -0.04 0.16 0.81 -0.75 4.29 4.47 1xr4A1 GLU 341 HB2 0.01 0.00 0.06 -0.04 2.09 2.13 1xr4A1 GLU 341 HB3 -0.02 0.05 0.16 -0.04 1.99 2.13 1xr4A1 GLU 341 HG2 -0.09 0.05 -0.23 -0.04 2.34 2.02 1xr4A1 GLU 341 HG3 -0.11 -0.05 0.07 -0.04 2.34 2.21 1xr4A1 ILE 342 H -0.10 0.48 0.22 -0.55 8.25 8.29 1xr4A1 ILE 342 HA -0.07 0.23 0.81 -0.75 4.18 4.40 1xr4A1 ILE 342 HB -0.05 -0.04 0.03 -0.04 1.89 1.79 1xr4A1 ILE 342 HG12 -0.09 -0.11 -0.33 -0.04 1.49 0.92 1xr4A1 ILE 342 HG13 -0.14 -0.06 -0.37 -0.04 1.21 0.60 1xr4A1 ILE 342 HG23 -0.05 0.04 -0.23 -0.04 0.93 0.65 1xr4A1 ILE 342 HD13 0.01 0.01 -0.28 -0.04 0.88 0.57 1xr4A1 SER 343 H -0.06 0.16 0.15 -0.55 8.46 8.16 1xr4A1 SER 343 HA -0.16 0.16 0.84 -0.75 4.49 4.58 1xr4A1 SER 343 HB2 -0.06 0.02 0.18 -0.04 3.95 4.05 1xr4A1 SER 343 HB3 -0.07 0.15 0.11 -0.04 3.93 4.08 1xr4A1 THR 344 H -0.12 0.50 0.25 -0.55 8.28 8.36 1xr4A1 THR 344 HA 0.03 0.06 0.49 -0.75 4.39 4.21 1xr4A1 THR 344 HB 0.05 0.08 0.11 -0.04 4.32 4.52 1xr4A1 THR 344 HG23 0.24 0.00 -0.07 -0.04 1.22 1.35 1xr4A1 ASN 345 H 0.02 0.14 -0.17 -0.55 8.53 7.98 1xr4A1 ASN 345 HA 0.03 0.06 0.62 -0.75 4.76 4.71 1xr4A1 ASN 345 HB2 0.07 0.03 0.08 -0.04 2.88 3.02 1xr4A1 ASN 345 HB3 0.03 0.05 -0.01 -0.04 2.79 2.82 1xr4A1 ASN 345 HD21 0.05 0.03 -0.03 -0.04 7.03 7.03 1xr4A1 ASN 345 HD22 0.04 0.04 -0.06 -0.04 7.74 7.73 1xr4A1 GLN 346 H 0.01 0.13 -0.27 -0.55 8.47 7.79 1xr4A1 GLN 346 HA 0.01 0.47 0.60 -0.75 4.36 4.68 1xr4A1 GLN 346 HB2 -0.01 -0.08 0.12 -0.04 2.15 2.13 1xr4A1 GLN 346 HB3 -0.01 0.06 0.13 -0.04 2.02 2.15 1xr4A1 GLN 346 HG2 -0.02 0.14 0.03 -0.04 2.40 2.51 1xr4A1 GLN 346 HG3 -0.01 -0.10 -0.06 -0.04 2.39 2.19 1xr4A1 GLN 346 HE21 -0.03 0.05 0.03 -0.04 6.97 6.98 1xr4A1 GLN 346 HE22 -0.02 0.06 0.01 -0.04 7.69 7.70 1xr4A1 TYR 347 H 0.12 0.03 -0.68 -0.55 8.29 7.22 1xr4A1 TYR 347 HA -0.01 0.10 0.62 -0.75 4.56 4.51 1xr4A1 TYR 347 HB2 -0.06 0.06 -0.09 -0.04 3.06 2.93 1xr4A1 TYR 347 HB3 -0.04 -0.02 0.15 -0.04 2.98 3.04 1xr4A1 TYR 347 HD2 0.05 0.01 -0.07 -0.04 7.15 7.09 1xr4A1 TYR 347 HE2 0.18 -0.02 -0.10 -0.04 6.85 6.87 1xr4A1 ALA 348 H 0.03 0.40 0.14 -0.55 8.40 8.42 1xr4A1 ALA 348 HA -0.25 0.27 0.81 -0.75 4.34 4.42 1xr4A1 ALA 348 HB3 -0.38 -0.03 -0.08 -0.04 1.41 0.88 1xr4A1 ASN 349 H -0.01 0.14 0.13 -0.55 8.53 8.25 1xr4A1 ASN 349 HA -0.03 0.15 0.49 -0.75 4.76 4.62 1xr4A1 ASN 349 HB2 -0.00 -0.05 0.16 -0.04 2.88 2.95 1xr4A1 ASN 349 HB3 -0.00 0.08 0.20 -0.04 2.79 3.03 1xr4A1 ASN 349 HD21 -0.04 0.13 -0.24 -0.04 7.03 6.85 1xr4A1 ASN 349 HD22 -0.01 -0.02 -0.10 -0.04 7.74 7.58 1xr4A1 PRO 350 HA -0.03 0.15 0.51 -0.51 4.44 4.57 1xr4A1 PRO 350 HB2 -0.02 0.08 -0.09 -0.04 2.28 2.21 1xr4A1 PRO 350 HB3 -0.05 0.01 0.01 -0.04 2.02 1.95 1xr4A1 PRO 350 HG2 -0.05 0.05 0.02 -0.04 2.03 2.02 1xr4A1 PRO 350 HG3 -0.09 -0.02 -0.33 -0.04 2.03 1.54 1xr4A1 PRO 350 HD2 -0.05 0.13 0.04 -0.04 3.68 3.76 1xr4A1 PRO 350 HD3 -0.08 0.11 0.11 -0.04 3.65 3.75 1xr4A1 ALA 351 H -0.03 0.01 -0.26 -0.55 8.40 7.57 1xr4A1 ALA 351 HA -0.01 0.24 0.64 -0.75 4.34 4.45 1xr4A1 ALA 351 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.36 1xr4A1 SER 352 H -0.01 0.28 -0.53 -0.55 8.46 7.66 1xr4A1 SER 352 HA 0.01 -0.00 0.29 -0.75 4.49 4.02 1xr4A1 SER 352 HB2 -0.00 -0.13 0.11 -0.04 3.95 3.88 1xr4A1 SER 352 HB3 -0.01 0.11 -0.10 -0.04 3.93 3.89 1xr4A1 LYS 353 H 0.01 0.09 0.10 -0.55 8.42 8.07 1xr4A1 LYS 353 HA 0.00 0.22 0.74 -0.75 4.32 4.53 1xr4A1 LYS 353 HB2 0.00 -0.06 0.06 -0.04 1.87 1.84 1xr4A1 LYS 353 HB3 0.00 0.00 0.08 -0.04 1.79 1.83 1xr4A1 LYS 353 HG2 0.01 0.03 0.04 -0.04 1.46 1.50 1xr4A1 LYS 353 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 1xr4A1 LYS 353 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 1xr4A1 LYS 353 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1xr4A1 LYS 353 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1xr4A1 LYS 353 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1xr4A1 GLY 354 H -0.00 -0.01 -0.42 -0.55 8.43 7.45 1xr4A1 GLY 354 HA2 -0.01 0.15 0.40 -0.51 4.01 4.05 1xr4A1 GLY 354 HA3 -0.01 0.01 0.21 -0.51 4.01 3.71 1xr4A1 ALA 355 H -0.01 0.28 -0.10 -0.55 8.40 8.02 1xr4A1 ALA 355 HA 0.00 0.19 0.49 -0.75 4.34 4.27 1xr4A1 ALA 355 HB3 -0.03 0.04 -0.27 -0.04 1.41 1.11 1xr4A1 ALA 356 H 0.02 0.88 0.29 -0.55 8.40 9.04 1xr4A1 ALA 356 HA -0.02 0.08 0.25 -0.75 4.34 3.89 1xr4A1 ALA 356 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.41 1xr4A1 CYS 357 H -0.01 0.41 -0.29 -0.55 8.50 8.07 1xr4A1 CYS 357 HA 0.08 0.02 0.36 -0.75 4.58 4.28 1xr4A1 CYS 357 HB2 -0.11 -0.09 0.03 -0.04 2.97 2.75 1xr4A1 CYS 357 HB3 -0.30 0.06 0.05 -0.04 2.97 2.74 1xr4A1 GLU 358 H 0.00 0.40 -0.33 -0.55 8.60 8.12 1xr4A1 GLU 358 HA 0.00 0.25 0.57 -0.75 4.29 4.36 1xr4A1 GLU 358 HB2 0.01 0.06 0.03 -0.04 2.09 2.15 1xr4A1 GLU 358 HB3 0.01 0.04 0.13 -0.04 1.99 2.12 1xr4A1 GLU 358 HG2 -0.01 0.04 -0.07 -0.04 2.34 2.25 1xr4A1 GLU 358 HG3 -0.02 -0.13 -0.09 -0.04 2.34 2.06 1xr4A1 ARG 359 H 0.11 0.34 -0.64 -0.55 8.46 7.71 1xr4A1 ARG 359 HA 0.09 0.20 0.76 -0.75 4.34 4.63 1xr4A1 ARG 359 HB2 0.27 0.09 0.03 -0.04 1.90 2.24 1xr4A1 ARG 359 HB3 0.22 -0.06 0.11 -0.04 1.80 2.03 1xr4A1 ARG 359 HG2 0.05 0.07 -0.19 -0.04 1.67 1.56 1xr4A1 ARG 359 HG3 0.04 -0.01 -0.22 -0.04 1.67 1.43 1xr4A1 ARG 359 HD2 -0.01 -0.02 -0.11 -0.04 3.22 3.04 1xr4A1 ARG 359 HD3 -0.08 -0.05 -0.08 -0.04 3.22 2.97 1xr4A1 LEU 360 H 0.06 0.32 -0.37 -0.55 8.37 7.83 1xr4A1 LEU 360 HA -0.08 -0.02 0.46 -0.75 4.35 3.96 1xr4A1 LEU 360 HB2 0.03 0.31 0.05 -0.04 1.64 1.99 1xr4A1 LEU 360 HB3 -0.03 -0.06 -0.19 -0.04 1.64 1.32 1xr4A1 LEU 360 HG -0.03 0.07 -0.13 -0.04 1.64 1.50 1xr4A1 LEU 360 HD13 0.01 -0.00 -0.21 -0.04 0.93 0.68 1xr4A1 LEU 360 HD23 0.05 -0.03 -0.02 -0.04 0.89 0.85 1xr4A1 ASN 361 H -0.11 0.19 0.26 -0.55 8.53 8.32 1xr4A1 ASN 361 HA -0.16 0.14 0.90 -0.75 4.76 4.89 1xr4A1 ASN 361 HB2 0.09 0.23 0.44 -0.04 2.88 3.60 1xr4A1 ASN 361 HB3 0.06 -0.01 0.11 -0.04 2.79 2.91 1xr4A1 ASN 361 HD21 0.12 0.03 0.04 -0.04 7.03 7.18 1xr4A1 ASN 361 HD22 -0.02 -0.00 0.12 -0.04 7.74 7.79 1xr4A1 VAL 362 H -0.03 0.32 0.32 -0.55 8.24 8.30 1xr4A1 VAL 362 HA -0.06 0.39 1.09 -0.75 4.13 4.80 1xr4A1 VAL 362 HB 0.10 -0.09 0.11 -0.04 2.12 2.19 1xr4A1 VAL 362 HG13 0.03 -0.00 -0.01 -0.04 0.97 0.94 1xr4A1 VAL 362 HG23 0.09 0.01 -0.17 -0.04 0.95 0.84 1xr4A1 VAL 363 H -0.03 0.61 0.31 -0.55 8.24 8.59 1xr4A1 VAL 363 HA 0.01 0.31 0.68 -0.75 4.13 4.39 1xr4A1 VAL 363 HB -0.01 0.00 -0.01 -0.04 2.12 2.06 1xr4A1 VAL 363 HG13 -0.04 0.03 -0.10 -0.04 0.97 0.82 1xr4A1 VAL 363 HG23 0.01 -0.02 0.06 -0.04 0.95 0.96 1xr4A1 LEU 365 HA 0.01 -0.22 0.33 -0.75 4.35 3.71 1xr4A1 LEU 365 HB2 -0.10 0.07 -0.02 -0.04 1.64 1.55 1xr4A1 LEU 365 HB3 -0.29 -0.00 0.06 -0.04 1.64 1.37 1xr4A1 LEU 365 HG -0.13 0.01 -0.27 -0.04 1.64 1.21 1xr4A1 LEU 365 HD13 -0.51 -0.00 -0.07 -0.04 0.93 0.30 1xr4A1 LEU 365 HD23 -0.17 -0.05 0.03 -0.04 0.89 0.66 1xr4A1 SER 366 H 0.16 -0.04 0.14 -0.55 8.46 8.17 1xr4A1 SER 366 HA 0.08 0.37 1.01 -0.75 4.49 5.19 1xr4A1 SER 366 HB2 0.05 -0.02 0.22 -0.04 3.95 4.15 1xr4A1 SER 366 HB3 0.05 -0.10 0.13 -0.04 3.93 3.97 1xr4A1 ALA 367 H 0.04 0.28 0.16 -0.55 8.40 8.33 1xr4A1 ALA 367 HA -0.02 0.05 0.51 -0.75 4.34 4.13 1xr4A1 ALA 367 HB3 0.04 0.07 -0.25 -0.04 1.41 1.24 1xr4A1 LEU 368 H -0.04 0.47 0.32 -0.55 8.37 8.57 1xr4A1 LEU 368 HA -0.01 0.05 0.83 -0.75 4.35 4.47 1xr4A1 LEU 368 HB2 -0.02 0.11 0.00 -0.04 1.64 1.69 1xr4A1 LEU 368 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.55 1xr4A1 LEU 368 HG -0.03 -0.07 -0.00 -0.04 1.64 1.50 1xr4A1 LEU 368 HD13 -0.02 -0.02 -0.49 -0.04 0.93 0.35 1xr4A1 LEU 368 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 1xr4A1 GLU 369 H -0.02 0.34 0.29 -0.55 8.60 8.66 1xr4A1 GLU 369 HA -0.02 0.36 0.76 -0.75 4.29 4.64 1xr4A1 GLU 369 HB2 -0.01 -0.19 0.06 -0.04 2.09 1.91 1xr4A1 GLU 369 HB3 -0.02 -0.00 -0.06 -0.04 1.99 1.87 1xr4A1 GLU 369 HG2 -0.01 0.24 -0.01 -0.04 2.34 2.52 1xr4A1 GLU 369 HG3 -0.01 -0.03 -0.31 -0.04 2.34 1.95 1xr4A1 ILE 370 H -0.03 0.83 0.27 -0.55 8.25 8.77 1xr4A1 ILE 370 HA -0.01 0.27 0.64 -0.75 4.18 4.32 1xr4A1 ILE 370 HB 0.00 0.01 -0.13 -0.04 1.89 1.73 1xr4A1 ILE 370 HG12 -0.18 0.05 -0.17 -0.04 1.49 1.15 1xr4A1 ILE 370 HG13 0.00 0.07 -0.25 -0.04 1.21 1.00 1xr4A1 ILE 370 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.66 1xr4A1 ILE 370 HD13 0.07 -0.01 -0.12 -0.04 0.88 0.77 1xr4A1 ASP 371 H -0.03 0.41 0.09 -0.55 8.40 8.33 1xr4A1 ASP 371 HA -0.07 0.47 0.97 -0.75 4.63 5.25 1xr4A1 ASP 371 HB2 -0.03 0.27 -0.32 -0.04 2.71 2.60 1xr4A1 ASP 371 HB3 -0.02 -0.13 -0.26 -0.04 2.70 2.24 1xr4A1 VAL 372 H -0.05 0.43 0.21 -0.55 8.24 8.28 1xr4A1 VAL 372 HA -0.17 0.10 0.41 -0.75 4.13 3.71 1xr4A1 VAL 372 HB -0.03 -0.06 0.11 -0.04 2.12 2.10 1xr4A1 VAL 372 HG13 -0.06 0.05 -0.08 -0.04 0.97 0.83 1xr4A1 VAL 372 HG23 -0.01 0.08 0.10 -0.04 0.95 1.08 1xr4A1 ASN 373 H 0.00 0.05 -0.24 -0.55 8.53 7.80 1xr4A1 ASN 373 HA 0.15 0.26 0.86 -0.75 4.76 5.27 1xr4A1 ASN 373 HB2 0.04 -0.08 0.07 -0.04 2.88 2.87 1xr4A1 ASN 373 HB3 0.07 0.01 0.19 -0.04 2.79 3.01 1xr4A1 ASN 373 HD21 0.01 0.06 0.01 -0.04 7.03 7.07 1xr4A1 ASN 373 HD22 0.01 -0.04 0.05 -0.04 7.74 7.73 1xr4A1 PHE 374 H -0.08 0.58 -0.36 -0.55 8.34 7.93 1xr4A1 PHE 374 HA 0.01 0.13 0.23 -0.75 4.62 4.24 1xr4A1 PHE 374 HB2 0.01 0.19 -0.06 -0.04 3.15 3.25 1xr4A1 PHE 374 HB3 0.02 0.02 0.15 -0.04 3.06 3.21 1xr4A1 PHE 374 HD2 0.01 -0.02 -0.31 -0.04 7.28 6.92 1xr4A1 PHE 374 HE2 0.01 -0.01 -0.16 -0.04 7.38 7.18 1xr4A1 PHE 374 HZ 0.01 -0.06 -0.52 -0.04 7.32 6.71 1xr4A1 ASN 375 H 0.08 -0.08 -0.67 -0.55 8.53 7.32 1xr4A1 ASN 375 HA 0.07 0.18 0.58 -0.75 4.76 4.84 1xr4A1 ASN 375 HB2 0.02 -0.13 0.02 -0.04 2.88 2.74 1xr4A1 ASN 375 HB3 0.02 0.06 -0.10 -0.04 2.79 2.72 1xr4A1 ASN 375 HD21 0.01 0.06 0.02 -0.04 7.03 7.08 1xr4A1 ASN 375 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 1xr4A1 VAL 376 H 0.06 0.54 0.29 -0.55 8.24 8.58 1xr4A1 VAL 376 HA 0.03 0.29 0.98 -0.75 4.13 4.68 1xr4A1 VAL 376 HB 0.13 -0.13 0.14 -0.04 2.12 2.22 1xr4A1 VAL 376 HG13 0.04 0.01 -0.09 -0.04 0.97 0.89 1xr4A1 VAL 376 HG23 0.14 0.06 -0.15 -0.04 0.95 0.97 1xr4A1 ASN 377 H -0.02 0.59 0.27 -0.55 8.53 8.83 1xr4A1 ASN 377 HA -0.04 0.12 0.97 -0.75 4.76 5.06 1xr4A1 ASN 377 HB2 -0.01 -0.03 0.08 -0.04 2.88 2.87 1xr4A1 ASN 377 HB3 -0.02 -0.08 0.20 -0.04 2.79 2.84 1xr4A1 ASN 377 HD21 0.00 0.12 -0.00 -0.04 7.03 7.11 1xr4A1 ASN 377 HD22 -0.00 -0.11 -0.00 -0.04 7.74 7.58 1xr4A1 VAL 378 H -0.09 0.17 0.04 -0.55 8.24 7.80 1xr4A1 VAL 378 HA -0.09 0.12 0.63 -0.75 4.13 4.04 1xr4A1 VAL 378 HB -0.15 0.04 0.12 -0.04 2.12 2.09 1xr4A1 VAL 378 HG13 -0.39 -0.01 -0.13 -0.04 0.97 0.40 1xr4A1 VAL 378 HG23 -0.25 -0.00 0.02 -0.04 0.95 0.67 1xr4A1 THR 380 HA 0.01 -0.09 0.23 -0.75 4.39 3.79 1xr4A1 THR 380 HB 0.05 0.05 -0.34 -0.04 4.32 4.05 1xr4A1 THR 380 HG23 0.01 -0.00 -0.21 -0.04 1.22 0.98 1xr4A1 GLY 381 H 0.02 0.66 0.09 -0.55 8.43 8.65 1xr4A1 GLY 381 HA2 0.00 0.12 0.46 -0.51 4.01 4.08 1xr4A1 GLY 381 HA3 0.00 -0.03 0.31 -0.51 4.01 3.78 1xr4A1 SER 382 H -0.00 0.15 0.13 -0.55 8.46 8.20 1xr4A1 SER 382 HA 0.01 0.16 0.26 -0.75 4.49 4.16 1xr4A1 SER 382 HB2 -0.01 0.10 0.09 -0.04 3.95 4.09 1xr4A1 SER 382 HB3 -0.01 0.06 0.10 -0.04 3.93 4.04 1xr4A1 ASN 383 H -0.00 -0.06 -0.39 -0.55 8.53 7.53 1xr4A1 ASN 383 HA -0.05 0.25 0.65 -0.75 4.76 4.86 1xr4A1 ASN 383 HB2 -0.04 0.07 0.10 -0.04 2.88 2.97 1xr4A1 ASN 383 HB3 -0.03 0.03 0.01 -0.04 2.79 2.76 1xr4A1 ASN 383 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 1xr4A1 ASN 383 HD22 -0.02 0.06 -0.03 -0.04 7.74 7.71 1xr4A1 GLY 384 H 0.04 0.53 -0.49 -0.55 8.43 7.97 1xr4A1 GLY 384 HA2 0.19 0.05 0.16 -0.51 4.01 3.90 1xr4A1 GLY 384 HA3 0.13 0.11 0.31 -0.51 4.01 4.05 1xr4A1 VAL 385 H 0.03 -0.08 -0.49 -0.55 8.24 7.14 1xr4A1 VAL 385 HA 0.05 0.20 0.52 -0.75 4.13 4.14 1xr4A1 VAL 385 HB 0.01 -0.14 -0.07 -0.04 2.12 1.88 1xr4A1 VAL 385 HG13 0.01 0.04 -0.19 -0.04 0.97 0.79 1xr4A1 VAL 385 HG23 -0.00 0.06 -0.13 -0.04 0.95 0.84 1xr4A1 LEU 386 H 0.03 0.23 0.08 -0.55 8.37 8.16 1xr4A1 LEU 386 HA 0.01 0.01 0.48 -0.75 4.35 4.09 1xr4A1 LEU 386 HB2 0.01 0.04 0.10 -0.04 1.64 1.75 1xr4A1 LEU 386 HB3 0.00 0.05 -0.06 -0.04 1.64 1.59 1xr4A1 LEU 386 HG 0.01 0.05 0.00 -0.04 1.64 1.66 1xr4A1 LEU 386 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 1xr4A1 LEU 386 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 1xr4A1 ARG 387 H -0.00 0.00 0.31 -0.55 8.46 8.22 1xr4A1 ARG 387 HA 0.01 0.09 0.91 -0.75 4.34 4.60 1xr4A1 ARG 387 HB2 0.00 0.05 -0.28 -0.04 1.90 1.64 1xr4A1 ARG 387 HB3 0.00 0.01 -0.04 -0.04 1.80 1.73 1xr4A1 ARG 387 HG2 0.01 -0.11 0.19 -0.04 1.67 1.72 1xr4A1 ARG 387 HG3 0.00 0.03 0.02 -0.04 1.67 1.69 1xr4A1 ARG 387 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 1xr4A1 ARG 387 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1xr4A1 GLY 388 H -0.01 -0.01 0.23 -0.55 8.43 8.09 1xr4A1 GLY 388 HA2 -0.00 0.13 0.88 -0.51 4.01 4.50 1xr4A1 GLY 388 HA3 -0.02 0.29 0.42 -0.51 4.01 4.19 1xr4A1 ALA 389 H -0.03 0.29 0.19 -0.55 8.40 8.31 1xr4A1 ALA 389 HA -0.04 0.18 1.09 -0.75 4.34 4.82 1xr4A1 ALA 389 HB3 -0.02 -0.03 -0.04 -0.04 1.41 1.28 1xr4A1 SER 390 H -0.07 0.61 0.29 -0.55 8.46 8.74 1xr4A1 SER 390 HA -0.05 0.03 0.65 -0.75 4.49 4.36 1xr4A1 SER 390 HB2 -0.04 0.02 -0.00 -0.04 3.95 3.90 1xr4A1 SER 390 HB3 -0.05 0.17 0.12 -0.04 3.93 4.13 1xr4A1 GLY 391 H -0.18 0.28 0.11 -0.55 8.43 8.09 1xr4A1 GLY 391 HA2 -1.07 0.06 0.32 -0.51 4.01 2.82 1xr4A1 GLY 391 HA3 -0.22 0.05 0.26 -0.51 4.01 3.59 1xr4A1 GLY 392 H 0.05 0.23 0.20 -0.55 8.43 8.36 1xr4A1 GLY 392 HA2 0.09 0.01 0.79 -0.51 4.01 4.39 1xr4A1 GLY 392 HA3 0.27 0.10 0.39 -0.51 4.01 4.26 1xr4A1 HIS 393 H 0.13 0.36 -0.13 -0.55 8.41 8.23 1xr4A1 HIS 393 HA 0.04 0.08 0.32 -0.75 4.63 4.32 1xr4A1 HIS 393 HB2 0.01 0.06 0.17 -0.04 3.26 3.46 1xr4A1 HIS 393 HB3 0.01 0.00 0.13 -0.04 3.20 3.30 1xr4A1 HIS 393 HD2 0.03 -0.14 0.04 -0.04 6.97 6.86 1xr4A1 HIS 393 HE1 0.04 0.04 -0.07 -0.04 7.75 7.71 1xr4A1 SER 394 H 0.12 0.16 -0.10 -0.55 8.46 8.10 1xr4A1 SER 394 HA 0.11 0.18 0.46 -0.75 4.49 4.49 1xr4A1 SER 394 HB2 0.18 0.06 0.17 -0.04 3.95 4.32 1xr4A1 SER 394 HB3 0.15 0.08 0.01 -0.04 3.93 4.13 1xr4A1 ASP 395 H -0.01 0.06 -0.46 -0.55 8.40 7.44 1xr4A1 ASP 395 HA -0.09 0.15 0.55 -0.75 4.63 4.49 1xr4A1 ASP 395 HB2 -0.10 0.02 0.17 -0.04 2.71 2.76 1xr4A1 ASP 395 HB3 -0.16 0.14 0.03 -0.04 2.70 2.68 1xr4A1 THR 396 H -0.05 0.54 0.10 -0.55 8.28 8.32 1xr4A1 THR 396 HA -0.07 0.11 0.59 -0.75 4.39 4.26 1xr4A1 THR 396 HB -0.01 0.05 0.04 -0.04 4.32 4.35 1xr4A1 THR 396 HG23 0.01 -0.02 0.02 -0.04 1.22 1.18 1xr4A1 ALA 397 H -0.05 0.22 -0.26 -0.55 8.40 7.77 1xr4A1 ALA 397 HA -0.04 0.08 0.38 -0.75 4.34 4.00 1xr4A1 ALA 397 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 1xr4A1 ALA 398 H 0.02 0.21 -0.21 -0.55 8.40 7.87 1xr4A1 ALA 398 HA 0.04 0.07 0.48 -0.75 4.34 4.17 1xr4A1 ALA 398 HB3 0.06 -0.02 0.10 -0.04 1.41 1.50 1xr4A1 GLY 399 H -0.03 0.13 -0.44 -0.55 8.43 7.56 1xr4A1 GLY 399 HA2 -0.01 0.01 0.39 -0.51 4.01 3.89 1xr4A1 GLY 399 HA3 -0.03 -0.10 0.02 -0.51 4.01 3.39 1xr4A1 ALA 400 H -0.03 0.44 -0.09 -0.55 8.40 8.17 1xr4A1 ALA 400 HA -0.04 0.09 0.29 -0.75 4.34 3.93 1xr4A1 ALA 400 HB3 -0.05 -0.05 -0.16 -0.04 1.41 1.11 1xr4A1 ASP 401 H -0.15 0.36 0.12 -0.55 8.40 8.18 1xr4A1 ASP 401 HA -0.10 0.08 0.51 -0.75 4.63 4.37 1xr4A1 ASP 401 HB2 -0.71 0.13 0.24 -0.04 2.71 2.32 1xr4A1 ASP 401 HB3 -0.57 -0.11 0.04 -0.04 2.70 2.02 1xr4A1 LEU 402 H -0.23 0.33 0.02 -0.55 8.37 7.93 1xr4A1 LEU 402 HA -0.07 0.10 0.80 -0.75 4.35 4.43 1xr4A1 LEU 402 HB2 -0.19 0.03 -0.08 -0.04 1.64 1.36 1xr4A1 LEU 402 HB3 -0.21 0.13 0.20 -0.04 1.64 1.71 1xr4A1 LEU 402 HG 0.00 -0.06 -0.28 -0.04 1.64 1.27 1xr4A1 LEU 402 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 1xr4A1 LEU 402 HD23 0.14 -0.02 -0.10 -0.04 0.89 0.87 1xr4A1 THR 403 H -0.03 0.18 0.11 -0.55 8.28 8.00 1xr4A1 THR 403 HA -0.03 0.17 1.04 -0.75 4.39 4.82 1xr4A1 THR 403 HB -0.01 -0.03 0.28 -0.04 4.32 4.52 1xr4A1 THR 403 HG23 -0.03 -0.03 -0.16 -0.04 1.22 0.96 1xr4A1 ILE 404 H -0.00 0.66 0.36 -0.55 8.25 8.72 1xr4A1 ILE 404 HA 0.04 0.16 1.05 -0.75 4.18 4.67 1xr4A1 ILE 404 HB 0.02 0.06 0.09 -0.04 1.89 2.02 1xr4A1 ILE 404 HG12 0.03 -0.02 -0.13 -0.04 1.49 1.33 1xr4A1 ILE 404 HG13 0.01 -0.07 -0.29 -0.04 1.21 0.83 1xr4A1 ILE 404 HG23 0.03 -0.03 -0.24 -0.04 0.93 0.65 1xr4A1 ILE 404 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.76 1xr4A1 ILE 405 H 0.07 0.69 0.41 -0.55 8.25 8.87 1xr4A1 ILE 405 HA 0.06 0.40 0.87 -0.75 4.18 4.76 1xr4A1 ILE 405 HB 0.09 -0.09 0.19 -0.04 1.89 2.04 1xr4A1 ILE 405 HG12 0.10 -0.00 -0.10 -0.04 1.49 1.44 1xr4A1 ILE 405 HG13 0.14 -0.03 -0.10 -0.04 1.21 1.19 1xr4A1 ILE 405 HG23 0.08 -0.01 -0.34 -0.04 0.93 0.62 1xr4A1 ILE 405 HD13 0.12 0.03 -0.17 -0.04 0.88 0.82 1xr4A1 THR 406 H 0.05 0.65 0.28 -0.55 8.28 8.71 1xr4A1 THR 406 HA 0.03 0.36 0.98 -0.75 4.39 5.00 1xr4A1 THR 406 HB 0.02 -0.12 -0.05 -0.04 4.32 4.13 1xr4A1 THR 406 HG23 0.02 0.04 -0.21 -0.04 1.22 1.03 1xr4A1 ALA 407 H 0.02 0.66 0.21 -0.55 8.40 8.75 1xr4A1 ALA 407 HA 0.02 0.02 0.59 -0.75 4.34 4.22 1xr4A1 ALA 407 HB3 0.02 0.03 -0.13 -0.04 1.41 1.29 1xr4A1 PRO 408 HA 0.04 -0.12 0.72 -0.51 4.44 4.57 1xr4A1 PRO 408 HB2 0.02 0.16 0.05 -0.04 2.28 2.47 1xr4A1 PRO 408 HB3 0.03 -0.04 0.13 -0.04 2.02 2.10 1xr4A1 PRO 408 HG2 0.01 0.12 -0.02 -0.04 2.03 2.10 1xr4A1 PRO 408 HG3 0.01 -0.02 0.07 -0.04 2.03 2.05 1xr4A1 PRO 408 HD2 0.01 0.18 0.22 -0.04 3.68 4.05 1xr4A1 PRO 408 HD3 0.02 0.01 0.09 -0.04 3.65 3.73 1xr4A1 LEU 409 H 0.06 0.00 0.20 -0.55 8.37 8.09 1xr4A1 LEU 409 HA -0.04 0.10 0.42 -0.75 4.35 4.07 1xr4A1 LEU 409 HB2 -0.06 -0.13 0.14 -0.04 1.64 1.55 1xr4A1 LEU 409 HB3 -0.26 0.04 0.08 -0.04 1.64 1.46 1xr4A1 LEU 409 HG -0.15 0.01 -0.02 -0.04 1.64 1.43 1xr4A1 LEU 409 HD13 -0.07 0.07 0.03 -0.04 0.93 0.92 1xr4A1 LEU 409 HD23 -0.48 0.01 -0.12 -0.04 0.89 0.26 1xr4A1 VAL 410 H -0.02 0.08 -0.19 -0.55 8.24 7.57 1xr4A1 VAL 410 HA -0.04 0.23 0.80 -0.75 4.13 4.36 1xr4A1 VAL 410 HB -0.07 -0.14 -0.07 -0.04 2.12 1.80 1xr4A1 VAL 410 HG13 -0.02 -0.03 -0.33 -0.04 0.97 0.55 1xr4A1 VAL 410 HG23 -0.09 0.01 -0.28 -0.04 0.95 0.56 1xr4A1 ARG 411 H -0.02 1.08 0.15 -0.55 8.46 9.12 1xr4A1 ARG 411 HA -0.00 0.10 0.89 -0.75 4.34 4.57 1xr4A1 ARG 411 HB2 -0.01 0.10 0.17 -0.04 1.90 2.12 1xr4A1 ARG 411 HB3 -0.00 -0.07 0.07 -0.04 1.80 1.76 1xr4A1 ARG 411 HG2 0.00 -0.07 0.07 -0.04 1.67 1.64 1xr4A1 ARG 411 HG3 -0.00 0.05 -0.24 -0.04 1.67 1.44 1xr4A1 ARG 411 HD2 -0.00 0.08 0.02 -0.04 3.22 3.28 1xr4A1 ARG 411 HD3 0.00 -0.07 0.03 -0.04 3.22 3.14 1xr4A1 GLY 412 H -0.00 0.14 -0.03 -0.55 8.43 7.99 1xr4A1 GLY 412 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 1xr4A1 GLY 412 HA3 -0.01 0.01 0.57 -0.51 4.01 4.08 1xr4A1 ARG 413 H -0.01 0.12 0.24 -0.55 8.46 8.26 1xr4A1 ARG 413 HA -0.01 0.26 0.77 -0.75 4.34 4.60 1xr4A1 ARG 413 HB2 -0.01 -0.07 0.12 -0.04 1.90 1.90 1xr4A1 ARG 413 HB3 -0.01 0.09 0.17 -0.04 1.80 2.00 1xr4A1 ARG 413 HG2 -0.01 0.08 0.04 -0.04 1.67 1.74 1xr4A1 ARG 413 HG3 -0.01 -0.03 -0.15 -0.04 1.67 1.43 1xr4A1 ARG 413 HD2 -0.01 -0.07 0.01 -0.04 3.22 3.10 1xr4A1 ARG 413 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 1xr4A1 ILE 414 H -0.01 0.38 -0.23 -0.55 8.25 7.84 1xr4A1 ILE 414 HA -0.02 0.30 0.89 -0.75 4.18 4.60 1xr4A1 ILE 414 HB -0.01 0.03 0.18 -0.04 1.89 2.04 1xr4A1 ILE 414 HG12 -0.01 0.08 -0.03 -0.04 1.49 1.48 1xr4A1 ILE 414 HG13 -0.01 -0.09 -0.29 -0.04 1.21 0.77 1xr4A1 ILE 414 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.79 1xr4A1 ILE 414 HD13 -0.01 -0.03 0.02 -0.04 0.88 0.81 1xr4A1 PRO 415 HA -0.04 0.05 0.63 -0.51 4.44 4.57 1xr4A1 PRO 415 HB2 -0.04 0.15 -0.12 -0.04 2.28 2.23 1xr4A1 PRO 415 HB3 -0.04 0.08 -0.03 -0.04 2.02 1.99 1xr4A1 PRO 415 HG2 -0.02 -0.05 0.03 -0.04 2.03 1.94 1xr4A1 PRO 415 HG3 -0.03 0.12 0.02 -0.04 2.03 2.11 1xr4A1 PRO 415 HD2 -0.02 0.02 0.23 -0.04 3.68 3.87 1xr4A1 PRO 415 HD3 -0.02 0.34 0.22 -0.04 3.65 4.15 1xr4A1 CYS 416 H -0.04 0.64 0.33 -0.55 8.50 8.88 1xr4A1 CYS 416 HA -0.02 0.22 0.80 -0.75 4.58 4.82 1xr4A1 CYS 416 HB2 -0.02 0.05 0.00 -0.04 2.97 2.95 1xr4A1 CYS 416 HB3 -0.01 -0.09 -0.13 -0.04 2.97 2.70 1xr4A1 VAL 417 H -0.05 0.18 0.13 -0.55 8.24 7.96 1xr4A1 VAL 417 HA -0.06 0.30 0.92 -0.75 4.13 4.53 1xr4A1 VAL 417 HB -0.07 0.01 -0.02 -0.04 2.12 2.01 1xr4A1 VAL 417 HG13 -0.11 0.00 -0.16 -0.04 0.97 0.66 1xr4A1 VAL 417 HG23 -0.06 -0.01 -0.09 -0.04 0.95 0.75 1xr4A1 VAL 418 H -0.05 0.54 0.18 -0.55 8.24 8.36 1xr4A1 VAL 418 HA -0.04 0.22 0.72 -0.75 4.13 4.27 1xr4A1 VAL 418 HB -0.02 -0.10 0.01 -0.04 2.12 1.97 1xr4A1 VAL 418 HG13 -0.02 0.04 -0.39 -0.04 0.97 0.56 1xr4A1 VAL 418 HG23 -0.02 -0.02 -0.47 -0.04 0.95 0.40 1xr4A1 GLU 419 H -0.02 0.22 0.08 -0.55 8.60 8.33 1xr4A1 GLU 419 HA -0.03 0.04 0.50 -0.75 4.29 4.05 1xr4A1 GLU 419 HB2 -0.02 0.04 0.10 -0.04 2.09 2.18 1xr4A1 GLU 419 HB3 -0.01 0.04 0.13 -0.04 1.99 2.10 1xr4A1 GLU 419 HG2 -0.01 0.04 -0.05 -0.04 2.34 2.28 1xr4A1 GLU 419 HG3 -0.01 -0.06 -0.01 -0.04 2.34 2.23 1xr4A1 LYS 420 H -0.01 0.25 -0.05 -0.55 8.42 8.05 1xr4A1 LYS 420 HA -0.01 0.01 0.67 -0.75 4.32 4.24 1xr4A1 LYS 420 HB2 -0.00 -0.04 -0.22 -0.04 1.87 1.57 1xr4A1 LYS 420 HB3 0.00 0.06 0.01 -0.04 1.79 1.82 1xr4A1 LYS 420 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.43 1xr4A1 LYS 420 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.39 1xr4A1 LYS 420 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.57 1xr4A1 LYS 420 HD3 -0.00 0.05 -0.10 -0.04 1.68 1.59 1xr4A1 LYS 420 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 1xr4A1 LYS 420 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1xr4A1 VAL 421 H -0.01 0.03 -0.08 -0.55 8.24 7.63 1xr4A1 VAL 421 HA -0.00 0.10 0.34 -0.75 4.13 3.82 1xr4A1 VAL 421 HB -0.01 0.01 -0.12 -0.04 2.12 1.96 1xr4A1 VAL 421 HG13 -0.01 0.02 -0.33 -0.04 0.97 0.60 1xr4A1 VAL 421 HG23 -0.01 -0.03 -0.49 -0.04 0.95 0.39 1xr4A1 LEU 422 H 0.01 0.14 0.05 -0.55 8.37 8.02 1xr4A1 LEU 422 HA 0.01 0.11 0.44 -0.75 4.35 4.16 1xr4A1 LEU 422 HB2 0.04 -0.03 0.03 -0.04 1.64 1.64 1xr4A1 LEU 422 HB3 0.07 0.03 -0.03 -0.04 1.64 1.67 1xr4A1 LEU 422 HG 0.05 -0.04 0.04 -0.04 1.64 1.65 1xr4A1 LEU 422 HD13 0.11 0.05 -0.08 -0.04 0.93 0.97 1xr4A1 LEU 422 HD23 0.17 0.01 -0.01 -0.04 0.89 1.02 1xr4A1 THR 423 H -0.01 0.10 -0.12 -0.55 8.28 7.70 1xr4A1 THR 423 HA -0.04 0.27 0.81 -0.75 4.39 4.67 1xr4A1 THR 423 HB -0.02 -0.11 -0.07 -0.04 4.32 4.08 1xr4A1 THR 423 HG23 -0.03 0.04 -0.27 -0.04 1.22 0.92 1xr4A1 THR 424 H -0.02 0.24 -0.05 -0.55 8.28 7.90 1xr4A1 THR 424 HA 0.00 0.11 0.68 -0.75 4.39 4.43 1xr4A1 THR 424 HB -0.01 0.11 -0.02 -0.04 4.32 4.37 1xr4A1 THR 424 HG23 0.01 -0.02 -0.34 -0.04 1.22 0.83 1xr4A1 VAL 425 H 0.01 0.61 0.26 -0.55 8.24 8.57 1xr4A1 VAL 425 HA 0.04 0.20 0.87 -0.75 4.13 4.49 1xr4A1 VAL 425 HB -0.04 0.05 0.13 -0.04 2.12 2.21 1xr4A1 VAL 425 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 1xr4A1 VAL 425 HG23 -0.03 0.01 -0.17 -0.04 0.95 0.72 1xr4A1 THR 426 H 0.07 0.34 0.24 -0.55 8.28 8.37 1xr4A1 THR 426 HA 0.20 0.19 0.86 -0.75 4.39 4.89 1xr4A1 THR 426 HB 0.22 -0.02 0.11 -0.04 4.32 4.59 1xr4A1 THR 426 HG23 0.16 0.06 -0.14 -0.04 1.22 1.26 1xr4A1 PRO 427 HA 0.02 0.02 0.51 -0.51 4.44 4.48 1xr4A1 PRO 427 HB2 -0.06 -0.04 -0.01 -0.04 2.28 2.14 1xr4A1 PRO 427 HB3 -0.11 0.08 0.05 -0.04 2.02 2.00 1xr4A1 PRO 427 HG2 -0.02 0.05 0.02 -0.04 2.03 2.04 1xr4A1 PRO 427 HG3 -0.37 0.07 0.03 -0.04 2.03 1.73 1xr4A1 PRO 427 HD2 0.23 0.11 0.22 -0.04 3.68 4.19 1xr4A1 PRO 427 HD3 0.12 0.19 0.10 -0.04 3.65 4.02 1xr4A1 GLY 428 H 0.04 0.10 0.10 -0.55 8.43 8.12 1xr4A1 GLY 428 HA2 0.13 0.29 0.06 -0.51 4.01 3.99 1xr4A1 GLY 428 HA3 0.12 0.32 0.23 -0.51 4.01 4.17 1xr4A1 ALA 429 H 0.01 -0.00 -0.18 -0.55 8.40 7.68 1xr4A1 ALA 429 HA -0.03 0.06 0.38 -0.75 4.34 4.00 1xr4A1 ALA 429 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.35 1xr4A1 SER 430 H 0.02 0.27 -0.73 -0.55 8.46 7.48 1xr4A1 SER 430 HA 0.01 0.21 0.64 -0.75 4.49 4.61 1xr4A1 SER 430 HB2 0.07 0.22 -0.06 -0.04 3.95 4.13 1xr4A1 SER 430 HB3 0.05 -0.10 -0.22 -0.04 3.93 3.62 1xr4A1 VAL 431 H 0.01 0.68 -0.05 -0.55 8.24 8.33 1xr4A1 VAL 431 HA 0.03 0.09 0.80 -0.75 4.13 4.30 1xr4A1 VAL 431 HB 0.15 0.03 0.14 -0.04 2.12 2.41 1xr4A1 VAL 431 HG13 0.21 -0.03 -0.19 -0.04 0.97 0.92 1xr4A1 VAL 431 HG23 0.12 0.01 -0.15 -0.04 0.95 0.89 1xr4A1 ASP 432 H -0.00 0.42 0.31 -0.55 8.40 8.58 1xr4A1 ASP 432 HA -0.14 0.13 0.90 -0.75 4.63 4.77 1xr4A1 ASP 432 HB2 -0.01 -0.01 0.20 -0.04 2.71 2.85 1xr4A1 ASP 432 HB3 -0.02 -0.04 0.10 -0.04 2.70 2.70 1xr4A1 VAL 433 H 0.04 0.52 0.39 -0.55 8.24 8.64 1xr4A1 VAL 433 HA 0.09 0.24 1.22 -0.75 4.13 4.92 1xr4A1 VAL 433 HB 0.05 -0.06 -0.00 -0.04 2.12 2.06 1xr4A1 VAL 433 HG13 0.06 0.01 -0.17 -0.04 0.97 0.82 1xr4A1 VAL 433 HG23 0.03 0.01 -0.22 -0.04 0.95 0.74 1xr4A1 LEU 434 H 0.24 0.77 0.34 -0.55 8.37 9.17 1xr4A1 LEU 434 HA 0.10 0.23 1.00 -0.75 4.35 4.92 1xr4A1 LEU 434 HB2 0.09 0.00 0.02 -0.04 1.64 1.71 1xr4A1 LEU 434 HB3 0.09 -0.05 0.17 -0.04 1.64 1.81 1xr4A1 LEU 434 HG 0.02 -0.02 -0.42 -0.04 1.64 1.18 1xr4A1 LEU 434 HD13 0.02 0.05 -0.17 -0.04 0.93 0.79 1xr4A1 LEU 434 HD23 -0.10 -0.02 -0.14 -0.04 0.89 0.59 1xr4A1 VAL 435 H 0.05 0.89 0.29 -0.55 8.24 8.92 1xr4A1 VAL 435 HA 0.03 0.12 0.95 -0.75 4.13 4.48 1xr4A1 VAL 435 HB 0.02 -0.02 0.13 -0.04 2.12 2.20 1xr4A1 VAL 435 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 1xr4A1 VAL 435 HG23 0.02 -0.01 -0.20 -0.04 0.95 0.72 1xr4A1 THR 436 H 0.02 0.60 0.24 -0.55 8.28 8.60 1xr4A1 THR 436 HA 0.03 0.34 0.95 -0.75 4.39 4.95 1xr4A1 THR 436 HB 0.04 -0.18 0.19 -0.04 4.32 4.34 1xr4A1 THR 436 HG23 0.01 0.05 -0.24 -0.04 1.22 1.00 1xr4A1 ASP 437 H 0.08 0.04 0.25 -0.55 8.40 8.22 1xr4A1 ASP 437 HA -0.01 0.21 0.74 -0.75 4.63 4.82 1xr4A1 ASP 437 HB2 -0.02 0.06 0.20 -0.04 2.71 2.90 1xr4A1 ASP 437 HB3 0.02 0.05 0.16 -0.04 2.70 2.90 1xr4A1 HIS 438 H 0.15 0.04 -0.17 -0.55 8.41 7.89 1xr4A1 HIS 438 HA -0.01 0.25 0.85 -0.75 4.63 4.96 1xr4A1 HIS 438 HB2 -0.01 -0.05 0.04 -0.04 3.26 3.20 1xr4A1 HIS 438 HB3 -0.01 0.06 0.15 -0.04 3.20 3.36 1xr4A1 HIS 438 HD2 -0.01 0.03 0.00 -0.04 6.97 6.95 1xr4A1 HIS 438 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.64 1xr4A1 GLY 439 H 0.03 0.16 -0.28 -0.55 8.43 7.80 1xr4A1 GLY 439 HA2 0.01 0.08 0.23 -0.51 4.01 3.82 1xr4A1 GLY 439 HA3 0.03 0.26 0.87 -0.51 4.01 4.67 1xr4A1 ILE 440 H 0.02 0.27 0.19 -0.55 8.25 8.18 1xr4A1 ILE 440 HA 0.03 0.27 1.00 -0.75 4.18 4.73 1xr4A1 ILE 440 HB 0.02 0.08 0.10 -0.04 1.89 2.05 1xr4A1 ILE 440 HG12 0.01 -0.01 -0.10 -0.04 1.49 1.35 1xr4A1 ILE 440 HG13 0.00 -0.15 -0.22 -0.04 1.21 0.81 1xr4A1 ILE 440 HG23 0.04 0.01 -0.17 -0.04 0.93 0.76 1xr4A1 ILE 440 HD13 -0.00 0.02 -0.09 -0.04 0.88 0.77 1xr4A1 ALA 441 H 0.08 0.68 0.31 -0.55 8.40 8.93 1xr4A1 ALA 441 HA 0.09 0.12 0.87 -0.75 4.34 4.67 1xr4A1 ALA 441 HB3 0.09 -0.01 -0.11 -0.04 1.41 1.34 1xr4A1 VAL 442 H 0.11 0.17 0.13 -0.55 8.24 8.10 1xr4A1 VAL 442 HA 0.05 0.23 0.96 -0.75 4.13 4.62 1xr4A1 VAL 442 HB 0.03 -0.06 0.04 -0.04 2.12 2.08 1xr4A1 VAL 442 HG13 -0.02 0.06 -0.11 -0.04 0.97 0.85 1xr4A1 VAL 442 HG23 0.03 0.00 -0.15 -0.04 0.95 0.79 1xr4A1 ASN 443 H -0.31 0.77 0.27 -0.55 8.53 8.72 1xr4A1 ASN 443 HA -0.77 0.03 0.51 -0.75 4.76 3.77 1xr4A1 ASN 443 HB2 -0.86 0.16 0.18 -0.04 2.88 2.32 1xr4A1 ASN 443 HB3 -0.33 -0.08 0.26 -0.04 2.79 2.60 1xr4A1 ASN 443 HD21 -0.21 -0.17 -0.14 -0.04 7.03 6.47 1xr4A1 ASN 443 HD22 -0.44 0.68 0.17 -0.04 7.74 8.12 1xr4A1 PRO 444 HA -0.02 0.10 0.38 -0.51 4.44 4.40 1xr4A1 PRO 444 HB2 0.00 0.03 0.01 -0.04 2.28 2.28 1xr4A1 PRO 444 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 1xr4A1 PRO 444 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 1xr4A1 PRO 444 HG3 0.07 0.01 0.12 -0.04 2.03 2.19 1xr4A1 PRO 444 HD2 -0.12 0.08 0.26 -0.04 3.68 3.86 1xr4A1 PRO 444 HD3 0.10 0.21 0.29 -0.04 3.65 4.20 1xr4A1 ALA 445 H -0.10 0.11 -0.37 -0.55 8.40 7.48 1xr4A1 ALA 445 HA -0.03 0.05 0.41 -0.75 4.34 4.02 1xr4A1 ALA 445 HB3 -0.06 0.02 0.05 -0.04 1.41 1.39 1xr4A1 ARG 446 H -0.07 0.52 -0.48 -0.55 8.46 7.88 1xr4A1 ARG 446 HA -0.02 0.12 0.72 -0.75 4.34 4.41 1xr4A1 ARG 446 HB2 -0.06 0.24 0.24 -0.04 1.90 2.28 1xr4A1 ARG 446 HB3 -0.01 -0.17 0.18 -0.04 1.80 1.75 1xr4A1 ARG 446 HG2 -0.08 -0.01 -0.03 -0.04 1.67 1.51 1xr4A1 ARG 446 HG3 -0.04 -0.00 0.08 -0.04 1.67 1.67 1xr4A1 ARG 446 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.10 1xr4A1 ARG 446 HD3 -0.01 0.13 -0.03 -0.04 3.22 3.26 1xr4A1 GLN 447 H -0.01 0.34 0.01 -0.55 8.47 8.26 1xr4A1 GLN 447 HA -0.01 0.08 0.41 -0.75 4.36 4.09 1xr4A1 GLN 447 HB2 -0.01 0.11 0.10 -0.04 2.15 2.31 1xr4A1 GLN 447 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.06 1xr4A1 GLN 447 HG2 -0.00 0.01 0.02 -0.04 2.40 2.38 1xr4A1 GLN 447 HG3 -0.00 -0.03 -0.03 -0.04 2.39 2.28 1xr4A1 GLN 447 HE21 -0.00 0.01 0.03 -0.04 6.97 6.97 1xr4A1 GLN 447 HE22 -0.00 -0.05 0.06 -0.04 7.69 7.66 1xr4A1 ASP 448 H -0.00 0.12 -0.10 -0.55 8.40 7.87 1xr4A1 ASP 448 HA -0.01 0.06 0.44 -0.75 4.63 4.37 1xr4A1 ASP 448 HB2 -0.02 0.10 0.03 -0.04 2.71 2.78 1xr4A1 ASP 448 HB3 -0.00 0.01 0.11 -0.04 2.70 2.78 1xr4A1 LEU 449 H 0.01 0.11 -0.23 -0.55 8.37 7.71 1xr4A1 LEU 449 HA 0.01 0.17 0.45 -0.75 4.35 4.22 1xr4A1 LEU 449 HB2 0.01 0.03 0.13 -0.04 1.64 1.78 1xr4A1 LEU 449 HB3 0.01 0.01 -0.10 -0.04 1.64 1.52 1xr4A1 LEU 449 HG 0.06 0.00 -0.00 -0.04 1.64 1.66 1xr4A1 LEU 449 HD13 0.12 0.02 0.00 -0.04 0.93 1.03 1xr4A1 LEU 449 HD23 0.03 -0.00 -0.00 -0.04 0.89 0.87 1xr4A1 LEU 450 H -0.00 0.45 -0.07 -0.55 8.37 8.19 1xr4A1 LEU 450 HA 0.00 0.00 0.46 -0.75 4.35 4.06 1xr4A1 LEU 450 HB2 -0.00 0.11 0.20 -0.04 1.64 1.91 1xr4A1 LEU 450 HB3 -0.00 -0.04 0.01 -0.04 1.64 1.57 1xr4A1 LEU 450 HG -0.01 0.11 -0.01 -0.04 1.64 1.69 1xr4A1 LEU 450 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1xr4A1 LEU 450 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1xr4A1 ASP 451 H -0.01 0.55 -0.16 -0.55 8.40 8.23 1xr4A1 ASP 451 HA -0.01 -0.04 0.33 -0.75 4.63 4.16 1xr4A1 ASP 451 HB2 -0.01 0.17 0.18 -0.04 2.71 3.01 1xr4A1 ASP 451 HB3 -0.01 -0.04 -0.00 -0.04 2.70 2.60 1xr4A1 ASN 452 H -0.01 0.51 -0.05 -0.55 8.53 8.44 1xr4A1 ASN 452 HA -0.01 -0.03 0.44 -0.75 4.76 4.41 1xr4A1 ASN 452 HB2 -0.01 0.00 0.22 -0.04 2.88 3.05 1xr4A1 ASN 452 HB3 0.00 0.30 0.02 -0.04 2.79 3.07 1xr4A1 ASN 452 HD21 -0.09 -0.14 0.02 -0.04 7.03 6.77 1xr4A1 ASN 452 HD22 -0.08 0.46 0.02 -0.04 7.74 8.10 1xr4A1 LEU 453 H 0.00 0.61 -0.11 -0.55 8.37 8.33 1xr4A1 LEU 453 HA -0.00 0.07 0.49 -0.75 4.35 4.16 1xr4A1 LEU 453 HB2 0.01 0.08 0.12 -0.04 1.64 1.80 1xr4A1 LEU 453 HB3 0.00 -0.08 -0.03 -0.04 1.64 1.49 1xr4A1 LEU 453 HG 0.03 0.11 -0.00 -0.04 1.64 1.74 1xr4A1 LEU 453 HD13 0.03 -0.04 -0.12 -0.04 0.93 0.76 1xr4A1 LEU 453 HD23 0.06 0.03 -0.15 -0.04 0.89 0.79 1xr4A1 ARG 454 H -0.01 0.73 0.04 -0.55 8.46 8.66 1xr4A1 ARG 454 HA -0.02 0.06 0.56 -0.75 4.34 4.18 1xr4A1 ARG 454 HB2 -0.01 0.10 0.16 -0.04 1.90 2.11 1xr4A1 ARG 454 HB3 -0.01 -0.08 0.00 -0.04 1.80 1.67 1xr4A1 ARG 454 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.61 1xr4A1 ARG 454 HG3 -0.01 0.04 0.09 -0.04 1.67 1.76 1xr4A1 ARG 454 HD2 -0.00 0.02 -0.22 -0.04 3.22 2.98 1xr4A1 ARG 454 HD3 -0.01 -0.05 -0.03 -0.04 3.22 3.09 1xr4A1 ALA 455 H -0.02 0.63 -0.12 -0.55 8.40 8.34 1xr4A1 ALA 455 HA -0.03 -0.02 0.40 -0.75 4.34 3.94 1xr4A1 ALA 455 HB3 -0.02 0.00 0.11 -0.04 1.41 1.47 1xr4A1 ALA 456 H -0.07 0.33 -0.40 -0.55 8.40 7.71 1xr4A1 ALA 456 HA -0.14 0.08 0.71 -0.75 4.34 4.24 1xr4A1 ALA 456 HB3 -0.42 0.01 0.11 -0.04 1.41 1.07 1xr4A1 GLY 457 H -0.08 0.43 -0.40 -0.55 8.43 7.84 1xr4A1 GLY 457 HA2 -0.05 0.04 0.25 -0.51 4.01 3.73 1xr4A1 GLY 457 HA3 -0.08 -0.02 0.35 -0.51 4.01 3.76 1xr4A1 VAL 458 H -0.09 0.49 -0.11 -0.55 8.24 7.98 1xr4A1 VAL 458 HA -0.05 0.02 0.67 -0.75 4.13 4.02 1xr4A1 VAL 458 HB -0.03 0.03 0.02 -0.04 2.12 2.10 1xr4A1 VAL 458 HG13 -0.00 -0.02 -0.23 -0.04 0.97 0.68 1xr4A1 VAL 458 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.73 1xr4A1 ALA 459 H -0.02 0.13 0.11 -0.55 8.40 8.06 1xr4A1 ALA 459 HA -0.01 0.05 0.50 -0.75 4.34 4.12 1xr4A1 ALA 459 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 1xr4A1 LEU 460 H -0.00 0.16 0.12 -0.55 8.37 8.11 1xr4A1 LEU 460 HA 0.01 0.23 0.75 -0.75 4.35 4.59 1xr4A1 LEU 460 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 1xr4A1 LEU 460 HB3 0.03 -0.01 0.09 -0.04 1.64 1.71 1xr4A1 LEU 460 HG 0.00 0.24 -0.25 -0.04 1.64 1.59 1xr4A1 LEU 460 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1xr4A1 LEU 460 HD23 0.02 -0.01 -0.24 -0.04 0.89 0.62 1xr4A1 THR 462 HA 0.06 0.03 0.31 -0.75 4.39 4.04 1xr4A1 THR 462 HB 0.03 0.12 0.13 -0.04 4.32 4.56 1xr4A1 THR 462 HG23 0.01 -0.19 0.05 -0.04 1.22 1.05 1xr4A1 ILE 463 H 0.07 0.21 0.12 -0.55 8.25 8.10 1xr4A1 ILE 463 HA -0.08 0.12 0.58 -0.75 4.18 4.04 1xr4A1 ILE 463 HB -0.33 0.05 0.03 -0.04 1.89 1.60 1xr4A1 ILE 463 HG12 -0.25 -0.05 -0.09 -0.04 1.49 1.06 1xr4A1 ILE 463 HG13 -0.28 -0.01 -0.02 -0.04 1.21 0.86 1xr4A1 ILE 463 HG23 -0.17 0.00 0.01 -0.04 0.93 0.73 1xr4A1 ILE 463 HD13 -0.94 0.03 -0.10 -0.04 0.88 -0.18 1xr4A1 GLU 464 H -0.01 0.12 -0.13 -0.55 8.60 8.04 1xr4A1 GLU 464 HA -0.03 0.09 0.49 -0.75 4.29 4.08 1xr4A1 GLU 464 HB2 0.00 -0.00 0.05 -0.04 2.09 2.10 1xr4A1 GLU 464 HB3 -0.01 0.04 -0.04 -0.04 1.99 1.94 1xr4A1 GLU 464 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 1xr4A1 GLU 464 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 1xr4A1 GLN 465 H -0.00 0.17 -0.26 -0.55 8.47 7.83 1xr4A1 GLN 465 HA -0.01 0.04 0.49 -0.75 4.36 4.13 1xr4A1 GLN 465 HB2 0.00 0.29 0.12 -0.04 2.15 2.52 1xr4A1 GLN 465 HB3 0.00 0.01 -0.08 -0.04 2.02 1.92 1xr4A1 GLN 465 HG2 0.00 -0.03 0.03 -0.04 2.40 2.36 1xr4A1 GLN 465 HG3 0.00 -0.10 0.04 -0.04 2.39 2.30 1xr4A1 GLN 465 HE21 0.01 0.04 0.04 -0.04 6.97 7.01 1xr4A1 GLN 465 HE22 0.01 -0.06 0.02 -0.04 7.69 7.61 1xr4A1 LEU 466 H -0.02 0.44 -0.20 -0.55 8.37 8.04 1xr4A1 LEU 466 HA -0.02 0.05 0.42 -0.75 4.35 4.05 1xr4A1 LEU 466 HB2 -0.05 0.10 0.08 -0.04 1.64 1.72 1xr4A1 LEU 466 HB3 -0.04 -0.06 -0.08 -0.04 1.64 1.41 1xr4A1 LEU 466 HG -0.00 0.14 -0.14 -0.04 1.64 1.60 1xr4A1 LEU 466 HD13 -0.01 -0.03 -0.26 -0.04 0.93 0.59 1xr4A1 LEU 466 HD23 0.03 -0.04 -0.27 -0.04 0.89 0.57 1xr4A1 GLN 467 H -0.05 0.50 -0.26 -0.55 8.47 8.11 1xr4A1 GLN 467 HA -0.06 0.12 0.41 -0.75 4.36 4.08 1xr4A1 GLN 467 HB2 -0.06 0.10 -0.02 -0.04 2.15 2.12 1xr4A1 GLN 467 HB3 -0.04 0.07 0.06 -0.04 2.02 2.08 1xr4A1 GLN 467 HG2 -0.05 0.07 -0.34 -0.04 2.40 2.04 1xr4A1 GLN 467 HG3 -0.04 -0.02 -0.40 -0.04 2.39 1.89 1xr4A1 GLN 467 HE21 -0.02 -0.02 -0.16 -0.04 6.97 6.72 1xr4A1 GLN 467 HE22 -0.03 0.03 -0.10 -0.04 7.69 7.55 1xr4A1 GLN 468 H -0.03 0.53 -0.15 -0.55 8.47 8.28 1xr4A1 GLN 468 HA -0.02 0.01 0.36 -0.75 4.36 3.96 1xr4A1 GLN 468 HB2 -0.02 0.11 0.15 -0.04 2.15 2.35 1xr4A1 GLN 468 HB3 -0.01 -0.03 -0.00 -0.04 2.02 1.93 1xr4A1 GLN 468 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.32 1xr4A1 GLN 468 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.34 1xr4A1 GLN 468 HE21 -0.00 -0.05 -0.09 -0.04 6.97 6.79 1xr4A1 GLN 468 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 1xr4A1 ARG 469 H -0.03 0.43 -0.31 -0.55 8.46 8.00 1xr4A1 ARG 469 HA -0.03 0.03 0.48 -0.75 4.34 4.06 1xr4A1 ARG 469 HB2 -0.01 0.03 0.09 -0.04 1.90 1.97 1xr4A1 ARG 469 HB3 -0.05 0.10 0.13 -0.04 1.80 1.94 1xr4A1 ARG 469 HG2 -0.00 0.00 -0.02 -0.04 1.67 1.61 1xr4A1 ARG 469 HG3 -0.13 -0.03 -0.18 -0.04 1.67 1.29 1xr4A1 ARG 469 HD2 -0.01 -0.03 0.05 -0.04 3.22 3.19 1xr4A1 ARG 469 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 1xr4A1 ALA 470 H -0.07 0.52 -0.20 -0.55 8.40 8.10 1xr4A1 ALA 470 HA -0.11 -0.03 0.49 -0.75 4.34 3.94 1xr4A1 ALA 470 HB3 -0.07 0.02 0.17 -0.04 1.41 1.49 1xr4A1 GLU 471 H -0.04 0.50 -0.18 -0.55 8.60 8.33 1xr4A1 GLU 471 HA -0.03 0.17 0.38 -0.75 4.29 4.06 1xr4A1 GLU 471 HB2 -0.03 0.05 0.07 -0.04 2.09 2.13 1xr4A1 GLU 471 HB3 -0.02 0.06 0.01 -0.04 1.99 2.00 1xr4A1 GLU 471 HG2 -0.02 -0.10 -0.23 -0.04 2.34 1.96 1xr4A1 GLU 471 HG3 -0.02 0.09 -0.11 -0.04 2.34 2.26 1xr4A1 GLN 472 H -0.03 0.40 -0.35 -0.55 8.47 7.94 1xr4A1 GLN 472 HA -0.02 -0.01 0.46 -0.75 4.36 4.04 1xr4A1 GLN 472 HB2 -0.02 0.11 0.16 -0.04 2.15 2.37 1xr4A1 GLN 472 HB3 -0.03 0.15 0.14 -0.04 2.02 2.24 1xr4A1 GLN 472 HG2 -0.01 -0.01 -0.06 -0.04 2.40 2.28 1xr4A1 GLN 472 HG3 -0.01 -0.05 0.08 -0.04 2.39 2.36 1xr4A1 GLN 472 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.88 1xr4A1 GLN 472 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.63 1xr4A1 LEU 473 H -0.04 0.34 -0.41 -0.55 8.37 7.71 1xr4A1 LEU 473 HA -0.02 0.08 0.56 -0.75 4.35 4.21 1xr4A1 LEU 473 HB2 -0.07 0.12 0.04 -0.04 1.64 1.68 1xr4A1 LEU 473 HB3 -0.04 -0.06 0.06 -0.04 1.64 1.55 1xr4A1 LEU 473 HG -0.06 0.13 -0.01 -0.04 1.64 1.66 1xr4A1 LEU 473 HD13 -0.16 -0.03 -0.06 -0.04 0.93 0.63 1xr4A1 LEU 473 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1xr4A1 THR 474 H -0.03 0.15 -0.28 -0.55 8.28 7.57 1xr4A1 THR 474 HA -0.02 0.11 0.90 -0.75 4.39 4.62 1xr4A1 THR 474 HB -0.02 0.16 0.13 -0.04 4.32 4.54 1xr4A1 THR 474 HG23 -0.03 -0.07 -0.43 -0.04 1.22 0.64 1xr4A1 GLY 475 H -0.02 0.19 -0.04 -0.55 8.43 8.01 1xr4A1 GLY 475 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.83 1xr4A1 GLY 475 HA3 -0.01 0.04 0.48 -0.51 4.01 4.01 1xr4A1 LYS 476 H -0.01 0.03 0.13 -0.55 8.42 8.01 1xr4A1 LYS 476 HA -0.01 0.11 0.61 -0.75 4.32 4.27 1xr4A1 LYS 476 HB2 -0.01 -0.07 0.15 -0.04 1.87 1.90 1xr4A1 LYS 476 HB3 -0.01 0.05 -0.07 -0.04 1.79 1.72 1xr4A1 LYS 476 HG2 -0.01 0.04 0.05 -0.04 1.46 1.49 1xr4A1 LYS 476 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 1xr4A1 LYS 476 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1xr4A1 LYS 476 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.65 1xr4A1 LYS 476 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1xr4A1 LYS 476 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1xr4A1 PRO 477 HA -0.02 0.08 0.61 -0.51 4.44 4.60 1xr4A1 PRO 477 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.23 1xr4A1 PRO 477 HB3 -0.02 0.08 0.08 -0.04 2.02 2.13 1xr4A1 PRO 477 HG2 -0.01 -0.06 0.08 -0.04 2.03 2.01 1xr4A1 PRO 477 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 1xr4A1 PRO 477 HD2 -0.01 -0.03 0.20 -0.04 3.68 3.80 1xr4A1 PRO 477 HD3 -0.02 0.22 0.29 -0.04 3.65 4.11 1xr4A1 GLN 478 H -0.02 0.11 0.16 -0.55 8.47 8.18 1xr4A1 GLN 478 HA -0.01 0.06 0.55 -0.75 4.36 4.20 1xr4A1 GLN 478 HB2 -0.03 -0.04 0.15 -0.04 2.15 2.19 1xr4A1 GLN 478 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 1xr4A1 GLN 478 HG2 -0.02 -0.04 0.05 -0.04 2.40 2.35 1xr4A1 GLN 478 HG3 -0.01 0.00 0.03 -0.04 2.39 2.37 1xr4A1 GLN 478 HE21 -0.01 0.02 0.06 -0.04 6.97 6.99 1xr4A1 GLN 478 HE22 -0.01 -0.06 0.03 -0.04 7.69 7.61 1xr4A1 PRO 479 HA -0.00 0.04 0.44 -0.51 4.44 4.41 1xr4A1 PRO 479 HB2 0.00 0.02 -0.03 -0.04 2.28 2.23 1xr4A1 PRO 479 HB3 0.04 0.01 0.12 -0.04 2.02 2.14 1xr4A1 PRO 479 HG2 0.01 -0.01 0.08 -0.04 2.03 2.06 1xr4A1 PRO 479 HG3 0.01 0.05 0.10 -0.04 2.03 2.16 1xr4A1 PRO 479 HD2 -0.01 0.03 0.20 -0.04 3.68 3.86 1xr4A1 PRO 479 HD3 -0.01 0.26 0.30 -0.04 3.65 4.16 1xr4A1 ILE 480 H -0.06 0.08 0.13 -0.55 8.25 7.85 1xr4A1 ILE 480 HA -0.19 0.12 0.55 -0.75 4.18 3.91 1xr4A1 ILE 480 HB -0.64 -0.03 -0.04 -0.04 1.89 1.13 1xr4A1 ILE 480 HG12 -0.13 -0.11 -0.29 -0.04 1.49 0.93 1xr4A1 ILE 480 HG13 -0.12 0.06 -0.05 -0.04 1.21 1.06 1xr4A1 ILE 480 HG23 -0.50 0.03 -0.16 -0.04 0.93 0.26 1xr4A1 ILE 480 HD13 0.00 0.05 0.02 -0.04 0.88 0.91 1xr4A1 GLU 481 H -0.25 0.12 0.10 -0.55 8.60 8.03 1xr4A1 GLU 481 HA -0.13 0.18 0.80 -0.75 4.29 4.39 1xr4A1 GLU 481 HB2 -0.11 -0.10 0.20 -0.04 2.09 2.04 1xr4A1 GLU 481 HB3 -0.07 0.05 0.04 -0.04 1.99 1.97 1xr4A1 GLU 481 HG2 -0.09 0.03 -0.04 -0.04 2.34 2.20 1xr4A1 GLU 481 HG3 -0.06 -0.03 0.02 -0.04 2.34 2.23 1xr4A1 PHE 482 H -0.01 0.23 0.14 -0.55 8.34 8.16 1xr4A1 PHE 482 HA -0.01 0.25 0.95 -0.75 4.62 5.05 1xr4A1 PHE 482 HB2 -0.01 -0.07 0.07 -0.04 3.15 3.10 1xr4A1 PHE 482 HB3 -0.01 0.16 0.06 -0.04 3.06 3.24 1xr4A1 PHE 482 HD2 -0.01 0.12 -0.22 -0.04 7.28 7.13 1xr4A1 PHE 482 HE2 -0.01 0.04 -0.04 -0.04 7.38 7.33 1xr4A1 PHE 482 HZ -0.01 -0.07 -0.05 -0.04 7.32 7.15 1xr4A1 THR 483 H 0.15 0.53 0.18 -0.55 8.28 8.59 1xr4A1 THR 483 HA 0.06 0.14 0.76 -0.75 4.39 4.60 1xr4A1 THR 483 HB 0.03 -0.10 0.19 -0.04 4.32 4.41 1xr4A1 THR 483 HG23 0.03 0.03 -0.09 -0.04 1.22 1.15 1xr4A1 ASP 484 H 0.03 0.13 0.13 -0.55 8.40 8.14 1xr4A1 ASP 484 HA 0.02 0.15 0.57 -0.75 4.63 4.61 1xr4A1 ASP 484 HB2 0.01 -0.01 0.05 -0.04 2.71 2.72 1xr4A1 ASP 484 HB3 0.01 0.01 0.08 -0.04 2.70 2.76 1xr4A1 ARG 485 H 0.03 -0.04 -0.24 -0.55 8.46 7.66 1xr4A1 ARG 485 HA 0.00 0.05 0.34 -0.75 4.34 3.98 1xr4A1 ARG 485 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 1xr4A1 ARG 485 HB3 0.03 -0.07 0.08 -0.04 1.80 1.80 1xr4A1 ARG 485 HG2 0.01 -0.03 -0.33 -0.04 1.67 1.29 1xr4A1 ARG 485 HG3 0.01 0.11 -0.12 -0.04 1.67 1.63 1xr4A1 ARG 485 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 1xr4A1 ARG 485 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.12 1xr4A1 VAL 486 H -0.01 0.14 0.20 -0.55 8.24 8.03 1xr4A1 VAL 486 HA -0.03 0.12 0.77 -0.75 4.13 4.24 1xr4A1 VAL 486 HB -0.02 0.00 0.16 -0.04 2.12 2.22 1xr4A1 VAL 486 HG13 -0.03 -0.00 -0.13 -0.04 0.97 0.76 1xr4A1 VAL 486 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.88 1xr4A1 VAL 487 H -0.03 0.76 0.42 -0.55 8.24 8.84 1xr4A1 VAL 487 HA -0.01 0.20 0.62 -0.75 4.13 4.19 1xr4A1 VAL 487 HB 0.01 -0.00 -0.24 -0.04 2.12 1.84 1xr4A1 VAL 487 HG13 0.00 -0.06 -0.27 -0.04 0.97 0.60 1xr4A1 VAL 487 HG23 0.02 0.01 -0.10 -0.04 0.95 0.83 1xr4A1 ALA 488 H -0.04 0.29 0.26 -0.55 8.40 8.38 1xr4A1 ALA 488 HA -0.05 0.25 0.78 -0.75 4.34 4.56 1xr4A1 ALA 488 HB3 -0.04 -0.01 -0.13 -0.04 1.41 1.18 1xr4A1 VAL 489 H -0.07 0.91 0.30 -0.55 8.24 8.83 1xr4A1 VAL 489 HA -0.04 0.15 1.14 -0.75 4.13 4.63 1xr4A1 VAL 489 HB -0.07 -0.00 0.17 -0.04 2.12 2.18 1xr4A1 VAL 489 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 1xr4A1 VAL 489 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 1xr4A1 VAL 490 H -0.02 0.57 0.17 -0.55 8.24 8.41 1xr4A1 VAL 490 HA -0.02 0.11 0.77 -0.75 4.13 4.25 1xr4A1 VAL 490 HB -0.00 -0.07 0.10 -0.04 2.12 2.11 1xr4A1 VAL 490 HG13 0.03 0.00 -0.18 -0.04 0.97 0.78 1xr4A1 VAL 490 HG23 -0.03 -0.01 -0.25 -0.04 0.95 0.62 1xr4A1 ARG 491 H 0.02 0.75 0.37 -0.55 8.46 9.05 1xr4A1 ARG 491 HA 0.06 0.13 0.76 -0.75 4.34 4.54 1xr4A1 ARG 491 HB2 0.09 -0.10 0.13 -0.04 1.90 1.97 1xr4A1 ARG 491 HB3 0.07 0.12 -0.06 -0.04 1.80 1.90 1xr4A1 ARG 491 HG2 0.00 0.03 -0.03 -0.04 1.67 1.63 1xr4A1 ARG 491 HG3 0.05 -0.05 -0.07 -0.04 1.67 1.55 1xr4A1 ARG 491 HD2 0.03 -0.07 -0.21 -0.04 3.22 2.92 1xr4A1 ARG 491 HD3 0.00 -0.03 -0.09 -0.04 3.22 3.06 1xr4A1 TYR 492 H 0.17 0.40 0.22 -0.55 8.29 8.53 1xr4A1 TYR 492 HA 0.03 0.07 0.54 -0.75 4.56 4.44 1xr4A1 TYR 492 HB2 0.01 0.06 -0.00 -0.04 3.06 3.09 1xr4A1 TYR 492 HB3 0.02 -0.03 -0.05 -0.04 2.98 2.87 1xr4A1 TYR 492 HD2 0.02 0.05 0.01 -0.04 7.15 7.18 1xr4A1 TYR 492 HE2 0.02 0.06 0.05 -0.04 6.85 6.93 1xr4A1 ARG 493 H -0.85 0.16 0.15 -0.55 8.46 7.37 1xr4A1 ARG 493 HA -0.14 -0.05 0.38 -0.75 4.34 3.77 1xr4A1 ARG 493 HB2 -0.20 -0.02 0.03 -0.04 1.90 1.68 1xr4A1 ARG 493 HB3 -0.37 -0.07 0.10 -0.04 1.80 1.41 1xr4A1 ARG 493 HG2 -1.18 -0.08 0.04 -0.04 1.67 0.41 1xr4A1 ARG 493 HG3 -0.27 0.08 -0.19 -0.04 1.67 1.25 1xr4A1 ARG 493 HD2 -0.35 0.03 -0.07 -0.04 3.22 2.79 1xr4A1 ARG 493 HD3 -0.16 0.11 -0.00 -0.04 3.22 3.12 1xr4A1 ASP 494 H -0.13 0.07 -0.33 -0.55 8.40 7.46 1xr4A1 ASP 494 HA -0.02 0.16 0.64 -0.75 4.63 4.66 1xr4A1 ASP 494 HB2 0.06 0.08 0.14 -0.04 2.71 2.94 1xr4A1 ASP 494 HB3 0.07 0.02 0.03 -0.04 2.70 2.78 1xr4A1 GLY 495 H 0.01 0.46 -0.57 -0.55 8.43 7.79 1xr4A1 GLY 495 HA2 0.05 -0.00 0.25 -0.51 4.01 3.80 1xr4A1 GLY 495 HA3 0.04 0.13 0.58 -0.51 4.01 4.24 1xr4A1 SER 496 H 0.11 -0.07 -0.48 -0.55 8.46 7.48 1xr4A1 SER 496 HA 0.05 0.13 0.37 -0.75 4.49 4.30 1xr4A1 SER 496 HB2 0.05 0.03 0.08 -0.04 3.95 4.06 1xr4A1 SER 496 HB3 0.07 0.05 -0.01 -0.04 3.93 4.00 1xr4A1 VAL 497 H 0.03 0.16 0.15 -0.55 8.24 8.04 1xr4A1 VAL 497 HA 0.05 0.20 1.15 -0.75 4.13 4.78 1xr4A1 VAL 497 HB 0.01 0.06 -0.01 -0.04 2.12 2.14 1xr4A1 VAL 497 HG13 0.02 0.02 0.02 -0.04 0.97 0.98 1xr4A1 VAL 497 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.76 1xr4A1 ILE 498 H 0.04 0.66 0.40 -0.55 8.25 8.81 1xr4A1 ILE 498 HA -0.01 0.16 0.84 -0.75 4.18 4.41 1xr4A1 ILE 498 HB 0.05 -0.11 -0.05 -0.04 1.89 1.74 1xr4A1 ILE 498 HG12 -0.01 0.02 -0.13 -0.04 1.49 1.33 1xr4A1 ILE 498 HG13 -0.06 -0.00 0.06 -0.04 1.21 1.17 1xr4A1 ILE 498 HG23 0.09 0.09 -0.10 -0.04 0.93 0.96 1xr4A1 ILE 498 HD13 -0.10 -0.01 -0.16 -0.04 0.88 0.56 1xr4A1 ASP 499 H 0.00 0.34 0.30 -0.55 8.40 8.49 1xr4A1 ASP 499 HA -0.03 0.10 0.49 -0.75 4.63 4.44 1xr4A1 ASP 499 HB2 -0.01 0.10 -0.33 -0.04 2.71 2.42 1xr4A1 ASP 499 HB3 -0.03 -0.04 -0.08 -0.04 2.70 2.52 1xr4A1 VAL 500 H -0.06 0.30 0.25 -0.55 8.24 8.19 1xr4A1 VAL 500 HA -0.05 0.15 0.95 -0.75 4.13 4.43 1xr4A1 VAL 500 HB -0.05 0.10 0.12 -0.04 2.12 2.24 1xr4A1 VAL 500 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.78 1xr4A1 VAL 500 HG23 -0.07 -0.01 -0.08 -0.04 0.95 0.74 1xr4A1 ILE 501 H -0.06 0.62 0.31 -0.55 8.25 8.57 1xr4A1 ILE 501 HA -0.14 0.17 0.92 -0.75 4.18 4.37 1xr4A1 ILE 501 HB -0.04 -0.08 0.08 -0.04 1.89 1.81 1xr4A1 ILE 501 HG12 -0.05 0.05 -0.13 -0.04 1.49 1.32 1xr4A1 ILE 501 HG13 -0.06 -0.11 -0.44 -0.04 1.21 0.57 1xr4A1 ILE 501 HG23 -0.01 0.04 -0.08 -0.04 0.93 0.83 1xr4A1 ILE 501 HD13 -0.03 -0.02 -0.20 -0.04 0.88 0.59 1xr4A1 ARG 502 H -0.29 0.15 0.14 -0.55 8.46 7.90 1xr4A1 ARG 502 HA -0.04 0.22 1.08 -0.75 4.34 4.85 1xr4A1 ARG 502 HB2 -0.40 -0.08 0.05 -0.04 1.90 1.42 1xr4A1 ARG 502 HB3 0.00 0.15 0.05 -0.04 1.80 1.96 1xr4A1 ARG 502 HG2 -0.07 0.07 -0.33 -0.04 1.67 1.30 1xr4A1 ARG 502 HG3 -0.17 -0.14 -0.28 -0.04 1.67 1.05 1xr4A1 ARG 502 HD2 -0.18 -0.08 -0.05 -0.04 3.22 2.87 1xr4A1 ARG 502 HD3 -0.04 0.27 -0.02 -0.04 3.22 3.39 1xr4A1 GLN 503 H 0.06 0.52 0.21 -0.55 8.47 8.71 1xr4A1 GLN 503 HA 0.09 0.22 0.60 -0.75 4.36 4.51 1xr4A1 GLN 503 HB2 0.04 0.03 -0.03 -0.04 2.15 2.14 1xr4A1 GLN 503 HB3 0.06 -0.23 0.09 -0.04 2.02 1.90 1xr4A1 GLN 503 HG2 0.04 0.03 -0.28 -0.04 2.40 2.15 1xr4A1 GLN 503 HG3 0.03 0.13 -0.25 -0.04 2.39 2.26 1xr4A1 GLN 503 HE21 0.02 -0.14 0.02 -0.04 6.97 6.83 1xr4A1 GLN 503 HE22 0.02 0.76 0.02 -0.04 7.69 8.45 1xr4A1 VAL 504 H 0.08 0.57 0.26 -0.55 8.24 8.59 1xr4A1 VAL 504 HA -0.04 0.09 0.67 -0.75 4.13 4.09 1xr4A1 VAL 504 HB 0.01 -0.01 0.06 -0.04 2.12 2.14 1xr4A1 VAL 504 HG13 -0.12 -0.03 -0.13 -0.04 0.97 0.65 1xr4A1 VAL 504 HG23 0.06 -0.01 -0.17 -0.04 0.95 0.79 1xr4A1 LYS 505 H -0.07 0.88 0.28 -0.55 8.42 8.95 1xr4A1 LYS 505 HA -0.01 0.08 0.31 -0.75 4.32 3.95 1xr4A1 LYS 505 HB2 -0.07 0.05 0.13 -0.04 1.87 1.95 1xr4A1 LYS 505 HB3 -0.03 -0.06 0.05 -0.04 1.79 1.71 1xr4A1 LYS 505 HG2 -0.01 -0.03 -0.07 -0.04 1.46 1.31 1xr4A1 LYS 505 HG3 -0.00 0.04 -0.27 -0.04 1.46 1.18 1xr4A1 LYS 505 HD2 -0.02 0.01 -0.19 -0.04 1.69 1.45 1xr4A1 LYS 505 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 1xr4A1 LYS 505 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.87 1xr4A1 LYS 505 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.83