============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 7 0.840 11.624 -25.945 69.517 -99.200 -91.000 TYR 15 0.840 17.261 -5.177 87.097 -99.200 -91.000 HIS 18 0.900 27.010 -8.584 93.713 -99.200 -91.000 TYR 29 0.840 25.895 -7.599 86.306 -99.200 -91.000 TYR 45 0.840 9.798 -28.438 62.056 -99.200 -91.000 TYR 64 0.840 12.401 -14.617 82.706 -99.200 -91.000 PHE 78 1.000 22.775 -16.403 81.783 -99.200 -91.000 HIS 85 0.900 18.780 -26.663 81.454 -99.200 -91.000 PHE 86 1.000 17.625 -25.033 76.980 -99.200 -91.000 TYR 90 0.840 14.904 -30.859 78.040 -99.200 -91.000 HIS 92 0.900 14.025 -34.257 72.695 -99.200 -91.000 HIS 94 0.900 21.049 -35.222 69.566 -99.200 -91.000 HIS 97 0.900 22.609 -23.499 67.223 -99.200 -91.000 HIS 103 0.900 19.717 -4.255 75.963 -99.200 -91.000 TRP 105 1.040 20.413 -0.710 82.861 -99.200 -91.000 TRP6 105 1.020 19.279 1.348 82.604 -99.200 -91.000 HIS 115 0.900 23.454 7.136 94.233 -99.200 -91.000 HIS 117 0.900 20.540 3.503 95.668 -99.200 -91.000 PHE 119 1.000 23.232 0.903 88.658 -99.200 -91.000 PHE 158 1.000 38.267 6.015 48.428 -99.200 -91.000 TRP 159 1.040 45.239 9.760 48.205 -99.200 -91.000 TRP6 159 1.020 47.052 8.496 47.381 -99.200 -91.000 PHE 161 1.000 38.446 7.175 43.945 -99.200 -91.000 TYR 166 0.840 29.797 1.839 34.251 -99.200 -91.000 TRP 173 1.040 45.664 13.523 48.673 -99.200 -91.000 TRP6 173 1.020 44.753 14.003 46.552 -99.200 -91.000 TRP 185 1.040 36.441 -10.873 70.967 -99.200 -91.000 TRP6 185 1.020 35.442 -8.739 70.920 -99.200 -91.000 TRP 187 1.040 36.335 -15.770 72.713 -99.200 -91.000 TRP6 187 1.020 38.106 -15.050 74.091 -99.200 -91.000 PHE 190 1.000 36.855 -21.488 75.078 -99.200 -91.000 HIS 199 0.900 41.121 -20.564 78.778 -99.200 -91.000 PHE 203 1.000 35.313 -16.059 78.072 -99.200 -91.000 TRP 207 1.040 33.475 -5.377 75.518 -99.200 -91.000 TRP6 207 1.020 33.515 -3.779 77.256 -99.200 -91.000 PHE 218 1.000 37.164 6.607 63.483 -99.200 -91.000 TYR 231 0.840 45.665 -6.831 57.769 -99.200 -91.000 TYR 249 0.840 37.282 -4.287 63.636 -99.200 -91.000 HIS 255 0.900 29.321 7.665 52.179 -99.200 -91.000 TYR 256 0.840 28.373 13.427 58.677 -99.200 -91.000 PHE 257 1.000 27.076 13.020 49.593 -99.200 -91.000 TRP 263 1.040 23.783 28.004 45.411 -99.200 -91.000 TRP6 263 1.020 21.976 29.186 46.352 -99.200 -91.000 HIS 264 0.900 22.823 33.567 49.161 -99.200 -91.000 PHE 277 1.000 31.770 19.302 55.397 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy3B1 ALA 2 HA -0.01 -0.09 0.18 -0.75 4.34 3.66 1xy3B1 ALA 2 HB3 -0.01 -0.00 -0.03 -0.04 1.41 1.33 1xy3B1 VAL 3 H -0.03 0.06 0.07 -0.55 8.24 7.78 1xy3B1 VAL 3 HA -0.09 0.09 0.59 -0.75 4.13 3.96 1xy3B1 VAL 3 HB -0.06 -0.05 0.14 -0.04 2.12 2.11 1xy3B1 VAL 3 HG13 -0.24 -0.01 -0.17 -0.04 0.97 0.51 1xy3B1 VAL 3 HG23 -0.09 0.01 0.04 -0.04 0.95 0.86 1xy3B1 LYS 4 H -0.07 0.15 0.24 -0.55 8.42 8.19 1xy3B1 LYS 4 HA -0.03 0.16 0.73 -0.75 4.32 4.43 1xy3B1 LYS 4 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.84 1xy3B1 LYS 4 HB3 -0.03 0.00 0.06 -0.04 1.79 1.78 1xy3B1 LYS 4 HG2 -0.03 0.09 -0.19 -0.04 1.46 1.29 1xy3B1 LYS 4 HG3 -0.03 0.02 0.05 -0.04 1.46 1.45 1xy3B1 LYS 4 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.58 1xy3B1 LYS 4 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 1xy3B1 LYS 4 HE2 -0.02 0.00 0.02 -0.04 2.99 2.95 1xy3B1 LYS 4 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1xy3B1 ALA 5 H -0.09 0.17 0.12 -0.55 8.40 8.05 1xy3B1 ALA 5 HA -0.04 0.11 0.53 -0.75 4.34 4.19 1xy3B1 ALA 5 HB3 -0.04 0.04 -0.05 -0.04 1.41 1.31 1xy3B1 ALA 6 H -0.02 0.31 0.18 -0.55 8.40 8.33 1xy3B1 ALA 6 HA -0.09 0.14 0.68 -0.75 4.34 4.33 1xy3B1 ALA 6 HB3 -0.13 0.01 -0.05 -0.04 1.41 1.19 1xy3B1 ARG 7 H 0.12 0.36 0.25 -0.55 8.46 8.63 1xy3B1 ARG 7 HA 0.11 0.43 0.75 -0.75 4.34 4.87 1xy3B1 ARG 7 HB2 0.02 -0.06 -0.13 -0.04 1.90 1.69 1xy3B1 ARG 7 HB3 0.02 -0.04 -0.10 -0.04 1.80 1.65 1xy3B1 ARG 7 HG2 0.07 -0.03 -0.13 -0.04 1.67 1.54 1xy3B1 ARG 7 HG3 0.06 0.23 0.04 -0.04 1.67 1.95 1xy3B1 ARG 7 HD2 -0.06 0.01 -0.15 -0.04 3.22 2.99 1xy3B1 ARG 7 HD3 -0.04 -0.04 -0.19 -0.04 3.22 2.90 1xy3B1 TYR 8 H -0.03 0.37 0.37 -0.55 8.29 8.45 1xy3B1 TYR 8 HA -0.01 0.09 0.53 -0.75 4.56 4.41 1xy3B1 TYR 8 HB2 -0.02 0.01 0.20 -0.04 3.06 3.21 1xy3B1 TYR 8 HB3 0.04 0.08 -0.35 -0.04 2.98 2.72 1xy3B1 TYR 8 HD2 -0.04 -0.01 -0.09 -0.04 7.15 6.97 1xy3B1 TYR 8 HE2 -0.10 0.03 -0.09 -0.04 6.85 6.66 1xy3B1 GLY 9 H 0.00 0.31 0.27 -0.55 8.43 8.47 1xy3B1 GLY 9 HA2 -0.42 0.01 0.41 -0.51 4.01 3.49 1xy3B1 GLY 9 HA3 -0.29 0.45 0.88 -0.51 4.01 4.54 1xy3B1 LYS 10 H -0.15 0.38 0.34 -0.55 8.42 8.44 1xy3B1 LYS 10 HA -0.04 0.15 1.05 -0.75 4.32 4.73 1xy3B1 LYS 10 HB2 -0.07 -0.01 0.11 -0.04 1.87 1.86 1xy3B1 LYS 10 HB3 -0.07 -0.01 0.07 -0.04 1.79 1.73 1xy3B1 LYS 10 HG2 -0.05 -0.03 0.00 -0.04 1.46 1.35 1xy3B1 LYS 10 HG3 -0.03 0.15 -0.04 -0.04 1.46 1.49 1xy3B1 LYS 10 HD2 -0.01 0.03 0.09 -0.04 1.69 1.77 1xy3B1 LYS 10 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.57 1xy3B1 LYS 10 HE2 -0.00 0.03 -0.41 -0.04 2.99 2.56 1xy3B1 LYS 10 HE3 -0.00 0.04 -0.03 -0.04 2.99 2.96 1xy3B1 ASP 11 H -0.02 0.20 0.20 -0.55 8.40 8.24 1xy3B1 ASP 11 HA -0.03 0.14 1.00 -0.75 4.63 4.99 1xy3B1 ASP 11 HB2 -0.02 -0.01 -0.07 -0.04 2.71 2.57 1xy3B1 ASP 11 HB3 -0.01 0.04 -0.00 -0.04 2.70 2.69 1xy3B1 ASN 12 H -0.00 0.13 0.09 -0.55 8.53 8.19 1xy3B1 ASN 12 HA 0.02 0.00 0.26 -0.75 4.76 4.29 1xy3B1 ASN 12 HB2 0.01 0.14 -0.09 -0.04 2.88 2.90 1xy3B1 ASN 12 HB3 0.02 -0.00 0.20 -0.04 2.79 2.97 1xy3B1 ASN 12 HD21 0.00 0.02 -0.07 -0.04 7.03 6.94 1xy3B1 ASN 12 HD22 0.00 0.03 -0.18 -0.04 7.74 7.55 1xy3B1 VAL 13 H -0.00 0.53 -0.02 -0.55 8.24 8.20 1xy3B1 VAL 13 HA 0.01 0.13 0.69 -0.75 4.13 4.20 1xy3B1 VAL 13 HB -0.05 -0.01 0.15 -0.04 2.12 2.17 1xy3B1 VAL 13 HG13 -0.23 0.01 -0.16 -0.04 0.97 0.54 1xy3B1 VAL 13 HG23 -0.08 -0.01 -0.17 -0.04 0.95 0.65 1xy3B1 ARG 14 H 0.09 0.21 0.20 -0.55 8.46 8.41 1xy3B1 ARG 14 HA 0.12 0.14 0.72 -0.75 4.34 4.56 1xy3B1 ARG 14 HB2 0.10 -0.02 0.16 -0.04 1.90 2.10 1xy3B1 ARG 14 HB3 0.10 0.02 0.02 -0.04 1.80 1.90 1xy3B1 ARG 14 HG2 0.07 -0.03 -0.05 -0.04 1.67 1.62 1xy3B1 ARG 14 HG3 0.06 0.10 0.03 -0.04 1.67 1.82 1xy3B1 ARG 14 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 1xy3B1 ARG 14 HD3 0.04 -0.00 0.02 -0.04 3.22 3.23 1xy3B1 VAL 15 H 0.16 0.76 0.47 -0.55 8.24 9.08 1xy3B1 VAL 15 HA 0.26 0.16 0.92 -0.75 4.13 4.72 1xy3B1 VAL 15 HB 0.10 -0.04 0.00 -0.04 2.12 2.14 1xy3B1 VAL 15 HG13 0.12 0.00 -0.15 -0.04 0.97 0.90 1xy3B1 VAL 15 HG23 0.20 0.04 -0.31 -0.04 0.95 0.83 1xy3B1 TYR 16 H 0.21 0.26 0.18 -0.55 8.29 8.39 1xy3B1 TYR 16 HA 0.08 0.33 1.13 -0.75 4.56 5.34 1xy3B1 TYR 16 HB2 0.08 -0.01 -0.02 -0.04 3.06 3.07 1xy3B1 TYR 16 HB3 0.03 -0.04 0.07 -0.04 2.98 2.99 1xy3B1 TYR 16 HD2 0.00 -0.02 -0.15 -0.04 7.15 6.94 1xy3B1 TYR 16 HE2 -0.21 -0.02 -0.13 -0.04 6.85 6.45 1xy3B1 LYS 17 H -0.32 0.77 0.40 -0.55 8.42 8.71 1xy3B1 LYS 17 HA -0.18 0.19 1.00 -0.75 4.32 4.57 1xy3B1 LYS 17 HB2 -0.16 -0.03 -0.15 -0.04 1.87 1.50 1xy3B1 LYS 17 HB3 -0.22 -0.08 -0.01 -0.04 1.79 1.44 1xy3B1 LYS 17 HG2 -0.12 0.03 0.02 -0.04 1.46 1.34 1xy3B1 LYS 17 HG3 -0.09 0.03 0.04 -0.04 1.46 1.40 1xy3B1 LYS 17 HD2 -0.19 0.03 -0.07 -0.04 1.69 1.42 1xy3B1 LYS 17 HD3 -0.25 -0.15 -0.07 -0.04 1.68 1.17 1xy3B1 LYS 17 HE2 -0.08 -0.06 -0.01 -0.04 2.99 2.80 1xy3B1 LYS 17 HE3 -0.07 -0.03 0.00 -0.04 2.99 2.85 1xy3B1 VAL 18 H -0.13 0.24 0.20 -0.55 8.24 8.00 1xy3B1 VAL 18 HA -0.12 0.34 1.24 -0.75 4.13 4.84 1xy3B1 VAL 18 HB -0.09 -0.03 -0.07 -0.04 2.12 1.89 1xy3B1 VAL 18 HG13 0.03 -0.01 0.01 -0.04 0.97 0.96 1xy3B1 VAL 18 HG23 0.03 0.00 -0.16 -0.04 0.95 0.78 1xy3B1 HIS 19 H 0.15 0.77 0.36 -0.55 8.41 9.15 1xy3B1 HIS 19 HA -0.02 0.16 0.97 -0.75 4.63 5.00 1xy3B1 HIS 19 HB2 -0.03 0.01 -0.01 -0.04 3.26 3.19 1xy3B1 HIS 19 HB3 0.12 -0.01 0.15 -0.04 3.20 3.41 1xy3B1 HIS 19 HD2 -0.03 0.03 -0.01 -0.04 6.97 6.91 1xy3B1 HIS 19 HE1 0.03 -0.06 -0.17 -0.04 7.75 7.51 1xy3B1 LYS 20 H -0.29 0.21 0.13 -0.55 8.42 7.91 1xy3B1 LYS 20 HA -0.06 0.23 0.93 -0.75 4.32 4.66 1xy3B1 LYS 20 HB2 -0.10 -0.03 0.01 -0.04 1.87 1.70 1xy3B1 LYS 20 HB3 -0.05 0.05 -0.10 -0.04 1.79 1.65 1xy3B1 LYS 20 HG2 -0.01 -0.00 -0.27 -0.04 1.46 1.13 1xy3B1 LYS 20 HG3 -0.06 0.04 -0.08 -0.04 1.46 1.31 1xy3B1 LYS 20 HD2 -0.04 -0.01 -0.05 -0.04 1.69 1.56 1xy3B1 LYS 20 HD3 -0.02 0.03 -0.08 -0.04 1.68 1.57 1xy3B1 LYS 20 HE2 0.00 -0.01 -0.09 -0.04 2.99 2.84 1xy3B1 LYS 20 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 1xy3B1 ASP 21 H -0.01 0.50 0.04 -0.55 8.40 8.38 1xy3B1 ASP 21 HA -0.06 0.13 0.80 -0.75 4.63 4.75 1xy3B1 ASP 21 HB2 0.13 0.18 0.09 -0.04 2.71 3.08 1xy3B1 ASP 21 HB3 0.05 -0.20 0.27 -0.04 2.70 2.79 1xy3B1 GLU 22 H -0.04 0.27 0.08 -0.55 8.60 8.35 1xy3B1 LYS 23 H 0.00 0.01 -0.16 -0.55 8.42 7.72 1xy3B1 LYS 23 HA 0.00 0.09 0.37 -0.75 4.32 4.03 1xy3B1 LYS 23 HB2 0.01 -0.00 0.10 -0.04 1.87 1.94 1xy3B1 LYS 23 HB3 0.02 -0.13 0.12 -0.04 1.79 1.76 1xy3B1 LYS 23 HG2 0.01 0.08 -0.19 -0.04 1.46 1.32 1xy3B1 LYS 23 HG3 0.01 0.01 0.00 -0.04 1.46 1.44 1xy3B1 LYS 23 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 1xy3B1 LYS 23 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1xy3B1 LYS 23 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1xy3B1 LYS 23 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1xy3B1 THR 24 H 0.02 -0.02 -0.04 -0.55 8.28 7.69 1xy3B1 THR 24 HA 0.01 0.14 0.53 -0.75 4.39 4.32 1xy3B1 THR 24 HB 0.01 0.06 0.09 -0.04 4.32 4.44 1xy3B1 THR 24 HG23 0.03 -0.01 0.04 -0.04 1.22 1.24 1xy3B1 GLY 25 H 0.02 0.65 -0.02 -0.55 8.43 8.53 1xy3B1 GLY 25 HA2 0.02 0.02 0.22 -0.51 4.01 3.75 1xy3B1 GLY 25 HA3 0.02 0.10 0.52 -0.51 4.01 4.13 1xy3B1 VAL 26 H 0.04 -0.06 -0.15 -0.55 8.24 7.51 1xy3B1 VAL 26 HA 0.05 0.12 0.69 -0.75 4.13 4.24 1xy3B1 VAL 26 HB 0.07 -0.13 0.10 -0.04 2.12 2.12 1xy3B1 VAL 26 HG13 0.07 0.03 -0.07 -0.04 0.97 0.95 1xy3B1 VAL 26 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.86 1xy3B1 GLN 27 H 0.14 0.80 0.41 -0.55 8.47 9.27 1xy3B1 GLN 27 HA 0.14 0.21 1.05 -0.75 4.36 5.00 1xy3B1 GLN 27 HB2 0.29 0.01 0.13 -0.04 2.15 2.53 1xy3B1 GLN 27 HB3 0.16 -0.07 0.03 -0.04 2.02 2.10 1xy3B1 GLN 27 HG2 0.08 -0.07 -0.27 -0.04 2.40 2.10 1xy3B1 GLN 27 HG3 0.17 0.09 -0.04 -0.04 2.39 2.56 1xy3B1 GLN 27 HE21 -0.03 -0.03 -0.05 -0.04 6.97 6.81 1xy3B1 GLN 27 HE22 0.01 0.06 -0.07 -0.04 7.69 7.65 1xy3B1 THR 28 H 0.18 0.42 0.32 -0.55 8.28 8.66 1xy3B1 THR 28 HA 0.23 0.15 0.84 -0.75 4.39 4.85 1xy3B1 THR 28 HB 0.26 -0.04 0.12 -0.04 4.32 4.62 1xy3B1 THR 28 HG23 -0.10 -0.01 -0.09 -0.04 1.22 0.98 1xy3B1 VAL 29 H -0.50 0.22 0.18 -0.55 8.24 7.59 1xy3B1 VAL 29 HA -0.24 0.32 1.27 -0.75 4.13 4.73 1xy3B1 VAL 29 HB -0.52 0.02 -0.01 -0.04 2.12 1.57 1xy3B1 VAL 29 HG13 -0.44 -0.01 -0.20 -0.04 0.97 0.28 1xy3B1 VAL 29 HG23 -1.05 -0.01 -0.10 -0.04 0.95 -0.25 1xy3B1 TYR 30 H -0.20 0.74 0.41 -0.55 8.29 8.70 1xy3B1 TYR 30 HA -0.04 0.14 0.85 -0.75 4.56 4.76 1xy3B1 TYR 30 HB2 -0.19 -0.05 0.07 -0.04 3.06 2.85 1xy3B1 TYR 30 HB3 -0.12 0.01 -0.01 -0.04 2.98 2.82 1xy3B1 TYR 30 HD2 -0.15 0.04 -0.24 -0.04 7.15 6.75 1xy3B1 TYR 30 HE2 -0.07 -0.03 -0.16 -0.04 6.85 6.55 1xy3B1 GLU 31 H 0.15 0.32 0.25 -0.55 8.60 8.77 1xy3B1 GLU 31 HA 0.20 0.35 1.13 -0.75 4.29 5.23 1xy3B1 GLU 31 HB2 0.56 0.00 -0.02 -0.04 2.09 2.59 1xy3B1 GLU 31 HB3 0.43 -0.02 0.04 -0.04 1.99 2.41 1xy3B1 GLU 31 HG2 0.24 -0.09 -0.16 -0.04 2.34 2.29 1xy3B1 GLU 31 HG3 0.27 0.11 0.05 -0.04 2.34 2.73 1xy3B1 MET 32 H 0.17 0.73 0.45 -0.55 8.47 9.27 1xy3B1 MET 32 HA 0.07 0.12 0.78 -0.75 4.52 4.74 1xy3B1 MET 32 HB2 -0.04 0.07 0.01 -0.04 2.15 2.15 1xy3B1 MET 32 HB3 -0.01 -0.00 -0.17 -0.04 2.03 1.81 1xy3B1 MET 32 HG2 0.05 -0.02 -0.09 -0.04 2.63 2.53 1xy3B1 MET 32 HG3 0.04 -0.02 -0.28 -0.04 2.56 2.26 1xy3B1 MET 32 HE3 -0.33 -0.00 -0.16 -0.04 2.10 1.58 1xy3B1 THR 33 H -0.01 0.53 0.40 -0.55 8.28 8.65 1xy3B1 THR 33 HA 0.11 0.25 0.92 -0.75 4.39 4.91 1xy3B1 THR 33 HB 0.07 -0.04 0.12 -0.04 4.32 4.42 1xy3B1 THR 33 HG23 0.06 0.00 -0.18 -0.04 1.22 1.06 1xy3B1 VAL 34 H 0.04 0.62 0.24 -0.55 8.24 8.59 1xy3B1 VAL 34 HA 0.02 0.35 1.26 -0.75 4.13 5.01 1xy3B1 VAL 34 HB 0.02 -0.03 -0.02 -0.04 2.12 2.04 1xy3B1 VAL 34 HG13 0.05 -0.00 -0.10 -0.04 0.97 0.88 1xy3B1 VAL 34 HG23 0.11 0.05 -0.19 -0.04 0.95 0.88 1xy3B1 CYS 35 H -0.01 0.64 0.42 -0.55 8.50 9.00 1xy3B1 CYS 35 HA -0.04 0.28 1.07 -0.75 4.58 5.14 1xy3B1 CYS 35 HB2 -0.02 -0.12 0.04 -0.04 2.97 2.83 1xy3B1 CYS 35 HB3 -0.02 0.01 0.19 -0.04 2.97 3.10 1xy3B1 VAL 36 H -0.09 0.59 0.28 -0.55 8.24 8.47 1xy3B1 VAL 36 HA -0.09 0.31 1.00 -0.75 4.13 4.60 1xy3B1 VAL 36 HB -0.17 -0.09 0.15 -0.04 2.12 1.96 1xy3B1 VAL 36 HG13 -0.34 0.00 -0.17 -0.04 0.97 0.42 1xy3B1 VAL 36 HG23 -0.03 -0.00 -0.26 -0.04 0.95 0.62 1xy3B1 LEU 37 H -0.08 0.63 0.29 -0.55 8.37 8.66 1xy3B1 LEU 37 HA -0.22 0.19 0.84 -0.75 4.35 4.40 1xy3B1 LEU 37 HB2 0.03 0.02 0.09 -0.04 1.64 1.73 1xy3B1 LEU 37 HB3 -0.03 -0.02 -0.04 -0.04 1.64 1.51 1xy3B1 LEU 37 HG -0.06 -0.04 -0.31 -0.04 1.64 1.19 1xy3B1 LEU 37 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.72 1xy3B1 LEU 37 HD23 -0.06 0.01 -0.30 -0.04 0.89 0.49 1xy3B1 LEU 38 H -0.39 0.91 0.50 -0.55 8.37 8.84 1xy3B1 LEU 38 HA -0.24 0.29 1.24 -0.75 4.35 4.88 1xy3B1 LEU 38 HB2 -0.60 -0.02 0.12 -0.04 1.64 1.11 1xy3B1 LEU 38 HB3 -0.31 0.02 0.10 -0.04 1.64 1.41 1xy3B1 LEU 38 HG -0.69 0.00 -0.04 -0.04 1.64 0.88 1xy3B1 LEU 38 HD13 -0.60 -0.00 -0.03 -0.04 0.93 0.26 1xy3B1 LEU 38 HD23 -0.69 0.03 -0.15 -0.04 0.89 0.04 1xy3B1 GLU 39 H -0.12 0.59 0.47 -0.55 8.60 9.00 1xy3B1 GLU 39 HA 0.05 0.18 0.89 -0.75 4.29 4.65 1xy3B1 GLU 39 HB2 0.02 -0.02 0.12 -0.04 2.09 2.17 1xy3B1 GLU 39 HB3 0.07 -0.00 0.08 -0.04 1.99 2.09 1xy3B1 GLU 39 HG2 0.10 0.27 0.13 -0.04 2.34 2.80 1xy3B1 GLU 39 HG3 0.25 -0.06 -0.25 -0.04 2.34 2.24 1xy3B1 GLY 40 H 0.05 0.28 0.25 -0.55 8.43 8.46 1xy3B1 GLY 40 HA2 0.06 0.04 0.43 -0.51 4.01 4.03 1xy3B1 GLY 40 HA3 -0.17 0.30 0.81 -0.51 4.01 4.44 1xy3B1 GLU 41 H -0.03 0.66 0.25 -0.55 8.60 8.93 1xy3B1 GLU 41 HA 0.10 0.07 0.74 -0.75 4.29 4.45 1xy3B1 GLU 41 HB2 0.15 0.02 0.30 -0.04 2.09 2.52 1xy3B1 GLU 41 HB3 0.11 -0.04 0.19 -0.04 1.99 2.20 1xy3B1 GLU 41 HG2 0.15 0.00 0.05 -0.04 2.34 2.50 1xy3B1 GLU 41 HG3 0.28 0.02 0.06 -0.04 2.34 2.65 1xy3B1 ILE 42 H 0.10 0.40 -0.04 -0.55 8.25 8.16 1xy3B1 ILE 42 HA 0.10 0.24 0.86 -0.75 4.18 4.62 1xy3B1 ILE 42 HB 0.03 -0.02 0.00 -0.04 1.89 1.86 1xy3B1 ILE 42 HG12 0.14 0.06 -0.13 -0.04 1.49 1.52 1xy3B1 ILE 42 HG13 0.28 -0.04 -0.25 -0.04 1.21 1.16 1xy3B1 ILE 42 HG23 0.09 0.03 -0.38 -0.04 0.93 0.63 1xy3B1 ILE 42 HD13 0.23 0.00 -0.22 -0.04 0.88 0.85 1xy3B1 GLU 43 H 0.10 0.18 0.04 -0.55 8.60 8.37 1xy3B1 GLU 43 HA 0.20 0.10 0.37 -0.75 4.29 4.21 1xy3B1 GLU 43 HB2 0.06 0.01 0.06 -0.04 2.09 2.18 1xy3B1 GLU 43 HB3 0.05 0.02 0.04 -0.04 1.99 2.06 1xy3B1 GLU 43 HG2 0.03 0.11 0.05 -0.04 2.34 2.48 1xy3B1 GLU 43 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1xy3B1 THR 44 H 0.07 0.16 -0.35 -0.55 8.28 7.61 1xy3B1 THR 44 HA 0.05 0.03 0.42 -0.75 4.39 4.13 1xy3B1 THR 44 HB 0.01 -0.01 0.05 -0.04 4.32 4.34 1xy3B1 THR 44 HG23 0.03 0.02 -0.01 -0.04 1.22 1.22 1xy3B1 SER 45 H 0.01 0.50 -0.34 -0.55 8.46 8.08 1xy3B1 SER 45 HA -0.11 0.06 0.37 -0.75 4.49 4.05 1xy3B1 SER 45 HB2 -0.37 -0.02 -0.06 -0.04 3.95 3.46 1xy3B1 SER 45 HB3 -0.19 0.04 0.04 -0.04 3.93 3.78 1xy3B1 TYR 46 H 0.14 0.30 -0.20 -0.55 8.29 7.97 1xy3B1 TYR 46 HA -0.03 0.13 0.59 -0.75 4.56 4.49 1xy3B1 TYR 46 HB2 -0.02 0.11 0.21 -0.04 3.06 3.32 1xy3B1 TYR 46 HB3 -0.02 0.02 0.01 -0.04 2.98 2.95 1xy3B1 TYR 46 HD2 -0.02 0.02 0.03 -0.04 7.15 7.14 1xy3B1 TYR 46 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.71 1xy3B1 THR 47 H 0.12 0.38 0.14 -0.55 8.28 8.37 1xy3B1 THR 47 HA 0.05 0.17 0.56 -0.75 4.39 4.42 1xy3B1 THR 47 HB 0.03 0.04 0.01 -0.04 4.32 4.35 1xy3B1 THR 47 HG23 0.05 0.03 0.01 -0.04 1.22 1.27 1xy3B1 LYS 48 H 0.02 0.32 0.08 -0.55 8.42 8.28 1xy3B1 LYS 48 HA 0.00 0.27 0.95 -0.75 4.32 4.78 1xy3B1 LYS 48 HB2 -0.00 -0.06 0.02 -0.04 1.87 1.79 1xy3B1 LYS 48 HB3 -0.00 0.02 0.12 -0.04 1.79 1.89 1xy3B1 LYS 48 HG2 0.02 -0.12 0.06 -0.04 1.46 1.37 1xy3B1 LYS 48 HG3 0.01 -0.00 -0.01 -0.04 1.46 1.41 1xy3B1 LYS 48 HD2 0.01 0.21 -0.81 -0.04 1.69 1.06 1xy3B1 LYS 48 HD3 0.02 -0.05 -0.18 -0.04 1.68 1.43 1xy3B1 LYS 48 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.88 1xy3B1 LYS 48 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1xy3B1 ALA 49 H -0.02 0.14 -0.36 -0.55 8.40 7.61 1xy3B1 ALA 49 HA -0.07 0.25 0.28 -0.75 4.34 4.05 1xy3B1 ALA 49 HB3 -0.03 0.06 0.02 -0.04 1.41 1.42 1xy3B1 ASP 50 H -0.04 0.36 -0.25 -0.55 8.40 7.92 1xy3B1 ASP 50 HA -0.03 0.12 0.61 -0.75 4.63 4.57 1xy3B1 ASP 50 HB2 -0.02 0.11 -0.08 -0.04 2.71 2.68 1xy3B1 ASP 50 HB3 -0.02 -0.09 -0.14 -0.04 2.70 2.41 1xy3B1 ASN 51 H -0.05 0.26 0.18 -0.55 8.53 8.38 1xy3B1 ASN 51 HA -0.09 0.14 0.58 -0.75 4.76 4.64 1xy3B1 ASN 51 HB2 -0.04 0.03 0.09 -0.04 2.88 2.92 1xy3B1 ASN 51 HB3 -0.05 0.01 0.05 -0.04 2.79 2.75 1xy3B1 ASN 51 HD21 -0.06 0.03 0.00 -0.04 7.03 6.96 1xy3B1 ASN 51 HD22 -0.04 -0.01 0.03 -0.04 7.74 7.68 1xy3B1 SER 52 H -0.03 0.08 -0.10 -0.55 8.46 7.86 1xy3B1 SER 52 HA -0.02 0.11 0.33 -0.75 4.49 4.15 1xy3B1 SER 52 HB2 -0.03 0.06 0.06 -0.04 3.95 4.00 1xy3B1 SER 52 HB3 -0.03 -0.02 0.08 -0.04 3.93 3.93 1xy3B1 VAL 53 H -0.03 0.08 -0.67 -0.55 8.24 7.07 1xy3B1 VAL 53 HA -0.10 0.16 0.65 -0.75 4.13 4.08 1xy3B1 VAL 53 HB 0.17 0.05 0.10 -0.04 2.12 2.40 1xy3B1 VAL 53 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.81 1xy3B1 VAL 53 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.74 1xy3B1 ILE 54 H -0.03 0.76 -0.20 -0.55 8.25 8.22 1xy3B1 ILE 54 HA -0.02 0.08 0.70 -0.75 4.18 4.18 1xy3B1 ILE 54 HB -0.10 0.13 0.15 -0.04 1.89 2.03 1xy3B1 ILE 54 HG12 -0.17 -0.07 -0.11 -0.04 1.49 1.10 1xy3B1 ILE 54 HG13 -0.24 -0.00 -0.02 -0.04 1.21 0.91 1xy3B1 ILE 54 HG23 -0.18 -0.04 -0.36 -0.04 0.93 0.31 1xy3B1 ILE 54 HD13 -0.63 -0.00 -0.08 -0.04 0.88 0.13 1xy3B1 VAL 55 H 0.15 0.19 0.08 -0.55 8.24 8.10 1xy3B1 VAL 55 HA -0.01 0.12 0.66 -0.75 4.13 4.15 1xy3B1 VAL 55 HB -0.09 -0.03 0.08 -0.04 2.12 2.04 1xy3B1 VAL 55 HG13 -0.20 0.01 -0.06 -0.04 0.97 0.68 1xy3B1 VAL 55 HG23 -0.30 0.03 -0.04 -0.04 0.95 0.59 1xy3B1 ALA 56 H 0.03 0.20 0.07 -0.55 8.40 8.15 1xy3B1 ALA 56 HA 0.06 0.10 0.35 -0.75 4.34 4.09 1xy3B1 ALA 56 HB3 0.03 0.01 0.12 -0.04 1.41 1.52 1xy3B1 THR 57 H 0.07 0.22 0.19 -0.55 8.28 8.21 1xy3B1 THR 57 HA -0.01 0.14 0.45 -0.75 4.39 4.22 1xy3B1 THR 57 HB 0.00 0.05 -0.06 -0.04 4.32 4.28 1xy3B1 THR 57 HG23 0.14 0.02 0.07 -0.04 1.22 1.41 1xy3B1 ASP 58 H 0.03 0.08 -0.15 -0.55 8.40 7.81 1xy3B1 ASP 58 HA 0.02 0.15 0.46 -0.75 4.63 4.51 1xy3B1 ASP 58 HB2 0.02 0.04 0.09 -0.04 2.71 2.82 1xy3B1 ASP 58 HB3 0.03 -0.01 0.03 -0.04 2.70 2.70 1xy3B1 SER 59 H 0.04 0.12 -0.46 -0.55 8.46 7.62 1xy3B1 SER 59 HA 0.06 0.09 0.48 -0.75 4.49 4.37 1xy3B1 SER 59 HB2 0.07 0.16 -0.03 -0.04 3.95 4.12 1xy3B1 SER 59 HB3 0.09 0.05 0.03 -0.04 3.93 4.06 1xy3B1 ILE 60 H 0.02 0.24 -0.34 -0.55 8.25 7.62 1xy3B1 ILE 60 HA 0.19 0.08 0.41 -0.75 4.18 4.11 1xy3B1 ILE 60 HB -0.07 0.13 0.16 -0.04 1.89 2.07 1xy3B1 ILE 60 HG12 -0.12 -0.01 -0.04 -0.04 1.49 1.28 1xy3B1 ILE 60 HG13 -0.07 0.25 0.00 -0.04 1.21 1.36 1xy3B1 ILE 60 HG23 -0.14 -0.00 -0.01 -0.04 0.93 0.73 1xy3B1 ILE 60 HD13 -0.43 -0.02 0.02 -0.04 0.88 0.40 1xy3B1 LYS 61 H -0.01 0.32 -0.36 -0.55 8.42 7.81 1xy3B1 LYS 61 HA -0.16 0.03 0.34 -0.75 4.32 3.78 1xy3B1 LYS 61 HB2 -0.05 0.01 0.14 -0.04 1.87 1.93 1xy3B1 LYS 61 HB3 -0.01 0.26 0.22 -0.04 1.79 2.22 1xy3B1 LYS 61 HG2 -0.20 -0.02 -0.26 -0.04 1.46 0.94 1xy3B1 LYS 61 HG3 -0.18 -0.01 0.00 -0.04 1.46 1.23 1xy3B1 LYS 61 HD2 0.17 0.01 -0.00 -0.04 1.69 1.83 1xy3B1 LYS 61 HD3 0.04 -0.03 0.04 -0.04 1.68 1.69 1xy3B1 LYS 61 HE2 0.06 0.16 0.11 -0.04 2.99 3.28 1xy3B1 LYS 61 HE3 0.18 -0.02 -0.04 -0.04 2.99 3.07 1xy3B1 ASN 62 H 0.03 0.47 -0.05 -0.55 8.53 8.43 1xy3B1 ASN 62 HA 0.15 0.01 0.34 -0.75 4.76 4.52 1xy3B1 ASN 62 HB2 0.06 0.08 0.15 -0.04 2.88 3.12 1xy3B1 ASN 62 HB3 0.07 -0.01 -0.02 -0.04 2.79 2.80 1xy3B1 ASN 62 HD21 0.06 -0.03 -0.04 -0.04 7.03 6.98 1xy3B1 ASN 62 HD22 0.06 -0.02 -0.00 -0.04 7.74 7.73 1xy3B1 THR 63 H 0.03 0.52 -0.41 -0.55 8.28 7.87 1xy3B1 THR 63 HA -0.07 -0.02 0.37 -0.75 4.39 3.92 1xy3B1 THR 63 HB 0.08 0.15 0.12 -0.04 4.32 4.64 1xy3B1 THR 63 HG23 -0.64 -0.02 -0.09 -0.04 1.22 0.43 1xy3B1 ILE 64 H -0.05 0.55 -0.12 -0.55 8.25 8.08 1xy3B1 ILE 64 HA -0.02 -0.02 0.33 -0.75 4.18 3.71 1xy3B1 ILE 64 HB -0.29 0.16 0.12 -0.04 1.89 1.84 1xy3B1 ILE 64 HG12 -0.01 -0.07 -0.04 -0.04 1.49 1.33 1xy3B1 ILE 64 HG13 -0.04 0.38 0.08 -0.04 1.21 1.59 1xy3B1 ILE 64 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.67 1xy3B1 ILE 64 HD13 -0.09 -0.04 -0.12 -0.04 0.88 0.59 1xy3B1 TYR 65 H -0.09 0.48 -0.17 -0.55 8.29 7.96 1xy3B1 TYR 65 HA 0.05 0.02 0.43 -0.75 4.56 4.30 1xy3B1 TYR 65 HB2 0.02 0.12 0.16 -0.04 3.06 3.32 1xy3B1 TYR 65 HB3 0.02 -0.03 -0.01 -0.04 2.98 2.93 1xy3B1 TYR 65 HD2 0.04 -0.03 -0.04 -0.04 7.15 7.07 1xy3B1 TYR 65 HE2 0.04 0.04 -0.00 -0.04 6.85 6.89 1xy3B1 ILE 66 H 0.10 0.63 -0.04 -0.55 8.25 8.39 1xy3B1 ILE 66 HA 0.06 0.00 0.38 -0.75 4.18 3.86 1xy3B1 ILE 66 HB -0.01 0.07 0.15 -0.04 1.89 2.07 1xy3B1 ILE 66 HG12 0.02 -0.03 0.00 -0.04 1.49 1.44 1xy3B1 ILE 66 HG13 0.06 -0.04 0.02 -0.04 1.21 1.20 1xy3B1 ILE 66 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 1xy3B1 ILE 66 HD13 0.04 0.03 -0.11 -0.04 0.88 0.79 1xy3B1 THR 67 H -0.01 0.79 -0.10 -0.55 8.28 8.41 1xy3B1 THR 67 HA -0.02 -0.02 0.28 -0.75 4.39 3.88 1xy3B1 THR 67 HB 0.01 0.09 0.09 -0.04 4.32 4.47 1xy3B1 THR 67 HG23 -0.10 -0.03 -0.20 -0.04 1.22 0.86 1xy3B1 ALA 68 H 0.21 0.51 -0.26 -0.55 8.40 8.31 1xy3B1 ALA 68 HA 0.10 -0.03 0.23 -0.75 4.34 3.89 1xy3B1 ALA 68 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 1xy3B1 LYS 69 H 0.06 0.46 -0.17 -0.55 8.42 8.22 1xy3B1 LYS 69 HA -0.01 -0.01 0.42 -0.75 4.32 3.97 1xy3B1 LYS 69 HB2 0.02 -0.06 0.11 -0.04 1.87 1.90 1xy3B1 LYS 69 HB3 0.03 0.12 0.17 -0.04 1.79 2.06 1xy3B1 LYS 69 HG2 0.01 -0.08 -0.01 -0.04 1.46 1.34 1xy3B1 LYS 69 HG3 0.00 0.03 -0.26 -0.04 1.46 1.19 1xy3B1 LYS 69 HD2 -0.01 0.03 0.14 -0.04 1.69 1.81 1xy3B1 LYS 69 HD3 -0.01 -0.02 0.08 -0.04 1.68 1.69 1xy3B1 LYS 69 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 1xy3B1 LYS 69 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.94 1xy3B1 GLN 70 H 0.03 0.43 -0.23 -0.55 8.47 8.16 1xy3B1 GLN 70 HA 0.00 0.07 0.68 -0.75 4.36 4.36 1xy3B1 GLN 70 HB2 0.01 0.06 0.03 -0.04 2.15 2.21 1xy3B1 GLN 70 HB3 0.00 -0.09 0.06 -0.04 2.02 1.94 1xy3B1 GLN 70 HG2 0.00 -0.05 -0.01 -0.04 2.40 2.30 1xy3B1 GLN 70 HG3 0.01 0.04 -0.05 -0.04 2.39 2.35 1xy3B1 GLN 70 HE21 -0.00 -0.04 -0.05 -0.04 6.97 6.84 1xy3B1 GLN 70 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.60 1xy3B1 ASN 71 H 0.04 0.42 -0.21 -0.55 8.53 8.23 1xy3B1 ASN 71 HA 0.01 0.14 0.92 -0.75 4.76 5.08 1xy3B1 ASN 71 HB2 0.18 0.05 -0.12 -0.04 2.88 2.94 1xy3B1 ASN 71 HB3 0.08 -0.01 0.09 -0.04 2.79 2.91 1xy3B1 ASN 71 HD21 -0.00 -0.10 -0.15 -0.04 7.03 6.74 1xy3B1 ASN 71 HD22 0.05 0.49 -0.03 -0.04 7.74 8.21 1xy3B1 PRO 72 HA -0.13 0.09 0.62 -0.51 4.44 4.51 1xy3B1 PRO 72 HB2 -0.04 0.02 0.05 -0.04 2.28 2.27 1xy3B1 PRO 72 HB3 -0.09 0.03 0.11 -0.04 2.02 2.03 1xy3B1 PRO 72 HG2 -0.02 0.01 0.06 -0.04 2.03 2.04 1xy3B1 PRO 72 HG3 -0.03 0.06 0.00 -0.04 2.03 2.02 1xy3B1 PRO 72 HD2 0.02 0.06 0.19 -0.04 3.68 3.90 1xy3B1 PRO 72 HD3 -0.00 0.21 0.14 -0.04 3.65 3.96 1xy3B1 VAL 73 H -0.35 0.17 0.10 -0.55 8.24 7.61 1xy3B1 VAL 73 HA -0.60 0.16 0.59 -0.75 4.13 3.52 1xy3B1 VAL 73 HB -0.66 -0.06 0.02 -0.04 2.12 1.38 1xy3B1 VAL 73 HG13 -0.70 0.05 -0.10 -0.04 0.97 0.18 1xy3B1 VAL 73 HG23 -0.50 -0.01 -0.14 -0.04 0.95 0.27 1xy3B1 THR 74 H -0.20 0.18 -0.30 -0.55 8.28 7.41 1xy3B1 THR 74 HA -0.06 -0.04 0.54 -0.75 4.39 4.07 1xy3B1 THR 74 HB -0.04 0.05 -0.19 -0.04 4.32 4.10 1xy3B1 THR 74 HG23 -0.14 0.00 -0.07 -0.04 1.22 0.97 1xy3B1 PRO 75 HA -0.02 0.18 0.36 -0.51 4.44 4.45 1xy3B1 PRO 75 HB2 -0.01 -0.07 -0.01 -0.04 2.28 2.15 1xy3B1 PRO 75 HB3 0.09 0.06 0.09 -0.04 2.02 2.22 1xy3B1 PRO 75 HG2 -0.01 -0.14 0.02 -0.04 2.03 1.85 1xy3B1 PRO 75 HG3 0.24 0.15 0.11 -0.04 2.03 2.49 1xy3B1 PRO 75 HD2 0.02 0.09 0.12 -0.04 3.68 3.87 1xy3B1 PRO 75 HD3 0.05 0.17 0.31 -0.04 3.65 4.13 1xy3B1 PRO 76 HA 0.02 0.22 0.36 -0.51 4.44 4.53 1xy3B1 PRO 76 HB2 -0.07 0.03 -0.12 -0.04 2.28 2.07 1xy3B1 PRO 76 HB3 -0.05 0.11 0.04 -0.04 2.02 2.07 1xy3B1 PRO 76 HG2 -0.10 -0.03 0.03 -0.04 2.03 1.89 1xy3B1 PRO 76 HG3 -0.13 0.14 0.01 -0.04 2.03 2.01 1xy3B1 PRO 76 HD2 -0.06 0.07 0.19 -0.04 3.68 3.83 1xy3B1 PRO 76 HD3 -0.07 0.22 0.18 -0.04 3.65 3.94 1xy3B1 GLU 77 H -0.21 0.14 -0.23 -0.55 8.60 7.75 1xy3B1 GLU 77 HA -0.27 0.04 0.23 -0.75 4.29 3.53 1xy3B1 GLU 77 HB2 -1.22 -0.02 -0.03 -0.04 2.09 0.78 1xy3B1 GLU 77 HB3 -1.25 0.05 -0.07 -0.04 1.99 0.68 1xy3B1 GLU 77 HG2 -0.46 0.05 -0.04 -0.04 2.34 1.84 1xy3B1 GLU 77 HG3 -0.24 0.00 -0.04 -0.04 2.34 2.02 1xy3B1 LEU 78 H -0.22 0.23 -0.55 -0.55 8.37 7.29 1xy3B1 LEU 78 HA -0.16 0.03 0.45 -0.75 4.35 3.92 1xy3B1 LEU 78 HB2 -0.04 -0.05 -0.01 -0.04 1.64 1.50 1xy3B1 LEU 78 HB3 -0.03 0.20 -0.05 -0.04 1.64 1.72 1xy3B1 LEU 78 HG -0.00 0.05 -0.34 -0.04 1.64 1.31 1xy3B1 LEU 78 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.76 1xy3B1 LEU 78 HD23 0.00 0.03 -0.05 -0.04 0.89 0.82 1xy3B1 PHE 79 H 0.08 0.45 -0.12 -0.55 8.34 8.19 1xy3B1 PHE 79 HA -0.08 0.07 0.28 -0.75 4.62 4.14 1xy3B1 PHE 79 HB2 -0.09 0.08 -0.04 -0.04 3.15 3.06 1xy3B1 PHE 79 HB3 -0.09 0.01 0.01 -0.04 3.06 2.95 1xy3B1 PHE 79 HD2 -0.06 0.07 -0.17 -0.04 7.28 7.08 1xy3B1 PHE 79 HE2 -0.04 0.01 -0.33 -0.04 7.38 6.98 1xy3B1 PHE 79 HZ -0.03 0.09 -0.08 -0.04 7.32 7.26 1xy3B1 GLY 80 H -0.04 0.75 -0.31 -0.55 8.43 8.28 1xy3B1 GLY 80 HA2 -0.21 0.01 0.32 -0.51 4.01 3.62 1xy3B1 GLY 80 HA3 -0.10 0.03 0.16 -0.51 4.01 3.60 1xy3B1 SER 81 H -0.13 0.42 -0.29 -0.55 8.46 7.92 1xy3B1 SER 81 HA -0.06 -0.02 0.34 -0.75 4.49 3.99 1xy3B1 SER 81 HB2 -0.09 0.14 0.12 -0.04 3.95 4.08 1xy3B1 SER 81 HB3 -0.05 -0.13 -0.03 -0.04 3.93 3.68 1xy3B1 ILE 82 H -0.13 0.58 -0.16 -0.55 8.25 7.99 1xy3B1 ILE 82 HA -0.08 -0.03 0.39 -0.75 4.18 3.72 1xy3B1 ILE 82 HB -0.19 0.15 0.07 -0.04 1.89 1.88 1xy3B1 ILE 82 HG12 -0.05 -0.08 -0.03 -0.04 1.49 1.29 1xy3B1 ILE 82 HG13 -0.06 0.13 -0.02 -0.04 1.21 1.22 1xy3B1 ILE 82 HG23 -0.08 -0.00 -0.16 -0.04 0.93 0.64 1xy3B1 ILE 82 HD13 0.01 0.01 -0.10 -0.04 0.88 0.76 1xy3B1 LEU 83 H -0.36 0.61 -0.16 -0.55 8.37 7.92 1xy3B1 LEU 83 HA -0.25 0.02 0.33 -0.75 4.35 3.70 1xy3B1 LEU 83 HB2 -0.72 0.12 0.06 -0.04 1.64 1.06 1xy3B1 LEU 83 HB3 -0.29 0.06 0.06 -0.04 1.64 1.43 1xy3B1 LEU 83 HG 0.05 -0.05 -0.18 -0.04 1.64 1.41 1xy3B1 LEU 83 HD13 -0.21 -0.01 -0.07 -0.04 0.93 0.60 1xy3B1 LEU 83 HD23 -0.18 -0.01 -0.10 -0.04 0.89 0.56 1xy3B1 GLY 84 H -0.08 0.57 -0.22 -0.55 8.43 8.15 1xy3B1 GLY 84 HA2 0.14 -0.01 0.41 -0.51 4.01 4.03 1xy3B1 GLY 84 HA3 -0.00 0.06 0.26 -0.51 4.01 3.81 1xy3B1 THR 85 H -0.03 0.59 -0.18 -0.55 8.28 8.12 1xy3B1 THR 85 HA 0.00 -0.01 0.38 -0.75 4.39 4.01 1xy3B1 THR 85 HB -0.03 0.19 0.17 -0.04 4.32 4.61 1xy3B1 THR 85 HG23 -0.03 -0.03 -0.14 -0.04 1.22 0.98 1xy3B1 HIS 86 H 0.00 0.45 -0.36 -0.55 8.41 7.95 1xy3B1 HIS 86 HA -0.15 0.01 0.29 -0.75 4.63 4.02 1xy3B1 HIS 86 HB2 -0.23 0.02 0.05 -0.04 3.26 3.06 1xy3B1 HIS 86 HB3 -0.41 0.24 0.10 -0.04 3.20 3.08 1xy3B1 HIS 86 HD2 -0.18 0.01 -0.04 -0.04 6.97 6.71 1xy3B1 HIS 86 HE1 -0.18 -0.03 -0.09 -0.04 7.75 7.41 1xy3B1 PHE 87 H 0.11 0.33 -0.30 -0.55 8.34 7.93 1xy3B1 PHE 87 HA 0.18 0.05 0.51 -0.75 4.62 4.61 1xy3B1 PHE 87 HB2 0.00 0.10 0.08 -0.04 3.15 3.29 1xy3B1 PHE 87 HB3 0.04 -0.05 -0.02 -0.04 3.06 2.99 1xy3B1 PHE 87 HD2 0.09 0.04 0.03 -0.04 7.28 7.40 1xy3B1 PHE 87 HE2 -0.02 -0.02 -0.07 -0.04 7.38 7.23 1xy3B1 PHE 87 HZ -0.07 0.01 -0.00 -0.04 7.32 7.21 1xy3B1 ILE 88 H 0.10 0.30 -0.14 -0.55 8.25 7.96 1xy3B1 ILE 88 HA 0.06 0.24 0.46 -0.75 4.18 4.19 1xy3B1 ILE 88 HB 0.05 0.04 0.10 -0.04 1.89 2.03 1xy3B1 ILE 88 HG12 0.02 0.05 0.06 -0.04 1.49 1.58 1xy3B1 ILE 88 HG13 0.00 0.08 -0.26 -0.04 1.21 1.00 1xy3B1 ILE 88 HG23 0.03 -0.00 -0.23 -0.04 0.93 0.69 1xy3B1 ILE 88 HD13 0.02 -0.04 -0.11 -0.04 0.88 0.70 1xy3B1 GLU 89 H -0.08 0.26 -0.45 -0.55 8.60 7.78 1xy3B1 GLU 89 HA -0.05 0.12 0.68 -0.75 4.29 4.29 1xy3B1 GLU 89 HB2 -0.17 0.07 0.00 -0.04 2.09 1.95 1xy3B1 GLU 89 HB3 -0.10 -0.07 0.04 -0.04 1.99 1.82 1xy3B1 GLU 89 HG2 -0.04 -0.06 -0.10 -0.04 2.34 2.10 1xy3B1 GLU 89 HG3 -0.06 0.46 0.02 -0.04 2.34 2.72 1xy3B1 LYS 90 H -0.25 0.28 -0.14 -0.55 8.42 7.75 1xy3B1 LYS 90 HA -0.33 0.14 0.83 -0.75 4.32 4.20 1xy3B1 LYS 90 HB2 -0.63 -0.04 0.05 -0.04 1.87 1.21 1xy3B1 LYS 90 HB3 -0.73 0.14 0.15 -0.04 1.79 1.32 1xy3B1 LYS 90 HG2 -0.81 -0.05 -0.04 -0.04 1.46 0.52 1xy3B1 LYS 90 HG3 -1.38 -0.03 -0.10 -0.04 1.46 -0.09 1xy3B1 LYS 90 HD2 -0.33 0.03 0.07 -0.04 1.69 1.42 1xy3B1 LYS 90 HD3 -0.24 -0.02 0.00 -0.04 1.68 1.38 1xy3B1 LYS 90 HE2 -0.30 -0.03 0.02 -0.04 2.99 2.63 1xy3B1 LYS 90 HE3 -0.24 0.00 0.08 -0.04 2.99 2.79 1xy3B1 TYR 91 H -0.02 0.43 -0.06 -0.55 8.29 8.08 1xy3B1 TYR 91 HA 0.07 0.12 1.03 -0.75 4.56 5.03 1xy3B1 TYR 91 HB2 -0.01 0.08 0.12 -0.04 3.06 3.21 1xy3B1 TYR 91 HB3 0.18 -0.13 0.03 -0.04 2.98 3.02 1xy3B1 TYR 91 HD2 0.15 0.09 0.05 -0.04 7.15 7.40 1xy3B1 TYR 91 HE2 0.15 -0.01 -0.05 -0.04 6.85 6.90 1xy3B1 ASN 92 H 0.19 0.15 0.12 -0.55 8.53 8.45 1xy3B1 ASN 92 HA 0.10 0.16 0.39 -0.75 4.76 4.66 1xy3B1 ASN 92 HB2 0.10 -0.04 0.17 -0.04 2.88 3.07 1xy3B1 ASN 92 HB3 0.10 0.00 -0.06 -0.04 2.79 2.80 1xy3B1 ASN 92 HD21 0.02 0.01 -0.00 -0.04 7.03 7.01 1xy3B1 ASN 92 HD22 0.03 0.00 -0.00 -0.04 7.74 7.73 1xy3B1 HIS 93 H 0.71 0.05 -0.07 -0.55 8.41 8.55 1xy3B1 HIS 93 HA -0.13 0.17 0.61 -0.75 4.63 4.53 1xy3B1 HIS 93 HB2 -0.04 -0.09 0.16 -0.04 3.26 3.26 1xy3B1 HIS 93 HB3 0.01 0.01 0.09 -0.04 3.20 3.27 1xy3B1 HIS 93 HD2 -0.01 0.03 -0.04 -0.04 6.97 6.92 1xy3B1 HIS 93 HE1 0.06 0.00 -0.04 -0.04 7.75 7.72 1xy3B1 ILE 94 H -0.15 0.21 -0.45 -0.55 8.25 7.31 1xy3B1 ILE 94 HA -0.35 0.09 0.80 -0.75 4.18 3.97 1xy3B1 ILE 94 HB -0.00 0.19 0.07 -0.04 1.89 2.11 1xy3B1 ILE 94 HG12 -0.35 -0.06 -0.05 -0.04 1.49 0.98 1xy3B1 ILE 94 HG13 -0.25 -0.01 -0.05 -0.04 1.21 0.86 1xy3B1 ILE 94 HG23 -0.07 -0.02 -0.18 -0.04 0.93 0.63 1xy3B1 ILE 94 HD13 -0.58 -0.02 -0.32 -0.04 0.88 -0.08 1xy3B1 HIS 95 H -0.17 0.37 0.43 -0.55 8.41 8.49 1xy3B1 HIS 95 HA 0.00 0.27 1.05 -0.75 4.63 5.21 1xy3B1 HIS 95 HB2 0.00 -0.04 0.02 -0.04 3.26 3.21 1xy3B1 HIS 95 HB3 0.01 -0.01 0.17 -0.04 3.20 3.32 1xy3B1 HIS 95 HD2 0.03 -0.09 -0.01 -0.04 6.97 6.84 1xy3B1 HIS 95 HE1 0.05 0.13 0.04 -0.04 7.75 7.93 1xy3B1 ALA 96 H -0.05 0.32 0.23 -0.55 8.40 8.35 1xy3B1 ALA 96 HA -0.09 0.38 0.89 -0.75 4.34 4.77 1xy3B1 ALA 96 HB3 -0.09 -0.01 -0.03 -0.04 1.41 1.24 1xy3B1 ALA 97 H -0.23 0.66 0.37 -0.55 8.40 8.65 1xy3B1 ALA 97 HA -0.29 0.25 1.11 -0.75 4.34 4.65 1xy3B1 ALA 97 HB3 -0.05 -0.02 0.11 -0.04 1.41 1.42 1xy3B1 HIS 98 H -0.16 0.73 0.33 -0.55 8.41 8.77 1xy3B1 HIS 98 HA -0.04 0.28 1.13 -0.75 4.63 5.24 1xy3B1 HIS 98 HB2 -0.07 -0.10 0.19 -0.04 3.26 3.24 1xy3B1 HIS 98 HB3 -0.05 0.02 0.00 -0.04 3.20 3.13 1xy3B1 HIS 98 HD2 -0.07 0.01 -0.23 -0.04 6.97 6.63 1xy3B1 HIS 98 HE1 -0.01 0.02 -0.15 -0.04 7.75 7.56 1xy3B1 VAL 99 H -0.01 0.61 0.30 -0.55 8.24 8.59 1xy3B1 VAL 99 HA -0.03 0.37 1.22 -0.75 4.13 4.93 1xy3B1 VAL 99 HB -0.05 -0.03 0.16 -0.04 2.12 2.17 1xy3B1 VAL 99 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.67 1xy3B1 VAL 99 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.73 1xy3B1 ASN 100 H -0.02 0.69 0.43 -0.55 8.53 9.08 1xy3B1 ASN 100 HA -0.03 0.30 1.19 -0.75 4.76 5.46 1xy3B1 ASN 100 HB2 -0.03 -0.01 -0.01 -0.04 2.88 2.79 1xy3B1 ASN 100 HB3 -0.03 -0.10 0.15 -0.04 2.79 2.77 1xy3B1 ASN 100 HD21 -0.04 -0.00 -0.15 -0.04 7.03 6.79 1xy3B1 ASN 100 HD22 -0.03 -0.07 -0.24 -0.04 7.74 7.37 1xy3B1 ILE 101 H -0.04 0.63 0.39 -0.55 8.25 8.68 1xy3B1 ILE 101 HA -0.01 0.34 1.25 -0.75 4.18 5.01 1xy3B1 ILE 101 HB -0.02 -0.08 0.08 -0.04 1.89 1.83 1xy3B1 ILE 101 HG12 0.09 0.05 -0.12 -0.04 1.49 1.48 1xy3B1 ILE 101 HG13 0.01 -0.08 -0.46 -0.04 1.21 0.63 1xy3B1 ILE 101 HG23 -0.00 -0.00 -0.22 -0.04 0.93 0.66 1xy3B1 ILE 101 HD13 0.14 0.00 -0.15 -0.04 0.88 0.83 1xy3B1 VAL 102 H -0.06 0.60 0.34 -0.55 8.24 8.57 1xy3B1 VAL 102 HA -0.14 0.17 1.05 -0.75 4.13 4.46 1xy3B1 VAL 102 HB -0.12 -0.05 0.22 -0.04 2.12 2.13 1xy3B1 VAL 102 HG13 -0.31 -0.00 -0.17 -0.04 0.97 0.45 1xy3B1 VAL 102 HG23 -0.06 -0.00 -0.16 -0.04 0.95 0.68 1xy3B1 CYS 103 H -0.18 0.65 0.37 -0.55 8.50 8.78 1xy3B1 CYS 103 HA -0.18 0.17 1.06 -0.75 4.58 4.88 1xy3B1 CYS 103 HB2 -0.18 -0.04 0.29 -0.04 2.97 3.01 1xy3B1 CYS 103 HB3 -0.13 0.06 0.11 -0.04 2.97 2.97 1xy3B1 HIS 104 H -0.11 0.56 0.38 -0.55 8.41 8.69 1xy3B1 HIS 104 HA -0.13 0.16 0.78 -0.75 4.63 4.69 1xy3B1 HIS 104 HB2 -0.22 -0.02 -0.01 -0.04 3.26 2.98 1xy3B1 HIS 104 HB3 -0.31 0.03 0.03 -0.04 3.20 2.90 1xy3B1 HIS 104 HD2 -0.01 -0.01 -0.32 -0.04 6.97 6.58 1xy3B1 HIS 104 HE1 -0.04 -0.02 -0.09 -0.04 7.75 7.57 1xy3B1 ARG 105 H -0.12 0.24 0.19 -0.55 8.46 8.22 1xy3B1 ARG 105 HA -0.06 0.08 0.63 -0.75 4.34 4.24 1xy3B1 ARG 105 HB2 -0.08 0.10 0.21 -0.04 1.90 2.10 1xy3B1 ARG 105 HB3 -0.00 -0.10 -0.03 -0.04 1.80 1.62 1xy3B1 ARG 105 HG2 0.03 -0.04 -0.04 -0.04 1.67 1.58 1xy3B1 ARG 105 HG3 -0.01 0.11 -0.01 -0.04 1.67 1.72 1xy3B1 ARG 105 HD2 0.09 -0.01 -0.11 -0.04 3.22 3.15 1xy3B1 ARG 105 HD3 0.02 0.00 -0.07 -0.04 3.22 3.14 1xy3B1 TRP 106 H 0.11 0.24 0.10 -0.55 7.97 7.88 1xy3B1 TRP 106 HA 0.06 0.19 0.77 -0.75 4.62 4.88 1xy3B1 TRP 106 HB2 -0.16 0.06 0.10 -0.04 3.23 3.19 1xy3B1 TRP 106 HB3 -0.18 -0.03 0.03 -0.04 3.23 3.01 1xy3B1 TRP 106 HD1 -0.05 -0.04 -0.21 -0.04 7.22 6.89 1xy3B1 TRP 106 HE1 0.08 -0.02 -0.13 -0.04 10.20 10.09 1xy3B1 TRP 106 HE3 0.11 0.01 -0.40 -0.04 7.59 7.27 1xy3B1 TRP 106 HZ2 0.00 -0.01 -0.08 -0.04 7.44 7.31 1xy3B1 TRP 106 HZ3 0.06 -0.07 -0.14 -0.04 7.13 6.95 1xy3B1 TRP 106 HH2 0.02 -0.00 -0.04 -0.04 7.19 7.12 1xy3B1 THR 107 H 0.26 0.41 0.17 -0.55 8.28 8.57 1xy3B1 THR 107 HA 0.21 0.06 0.64 -0.75 4.39 4.54 1xy3B1 THR 107 HB 0.15 0.00 0.15 -0.04 4.32 4.59 1xy3B1 THR 107 HG23 0.10 0.04 -0.11 -0.04 1.22 1.21 1xy3B1 ARG 108 H 0.18 0.10 0.23 -0.55 8.46 8.42 1xy3B1 ARG 108 HA -0.13 0.14 0.61 -0.75 4.34 4.20 1xy3B1 ARG 108 HB2 0.09 0.01 0.18 -0.04 1.90 2.15 1xy3B1 ARG 108 HB3 0.04 -0.07 0.16 -0.04 1.80 1.89 1xy3B1 ARG 108 HG2 -0.09 -0.01 -0.05 -0.04 1.67 1.48 1xy3B1 ARG 108 HG3 -0.32 0.09 0.17 -0.04 1.67 1.57 1xy3B1 ARG 108 HD2 -0.01 -0.12 -0.01 -0.04 3.22 3.04 1xy3B1 ARG 108 HD3 -0.06 0.17 -0.09 -0.04 3.22 3.19 1xy3B1 MET 109 H -0.20 0.69 0.41 -0.55 8.47 8.83 1xy3B1 MET 109 HA -0.00 0.03 0.44 -0.75 4.52 4.24 1xy3B1 MET 109 HB2 -0.17 0.15 0.01 -0.04 2.15 2.10 1xy3B1 MET 109 HB3 -0.10 -0.05 -0.16 -0.04 2.03 1.68 1xy3B1 MET 109 HG2 -0.02 -0.01 -0.08 -0.04 2.63 2.48 1xy3B1 MET 109 HG3 0.00 0.00 -0.22 -0.04 2.56 2.31 1xy3B1 MET 109 HE3 0.01 0.04 -0.13 -0.04 2.10 1.98 1xy3B1 ASP 110 H 0.00 0.18 0.10 -0.55 8.40 8.13 1xy3B1 ASP 110 HA 0.00 0.18 0.68 -0.75 4.63 4.75 1xy3B1 ASP 110 HB2 0.01 0.02 0.11 -0.04 2.71 2.82 1xy3B1 ASP 110 HB3 0.01 -0.08 -0.03 -0.04 2.70 2.56 1xy3B1 ILE 111 H 0.02 0.55 0.05 -0.55 8.25 8.33 1xy3B1 ILE 111 HA 0.01 0.13 0.97 -0.75 4.18 4.53 1xy3B1 ILE 111 HB 0.09 0.10 0.10 -0.04 1.89 2.14 1xy3B1 ILE 111 HG12 -0.01 -0.01 -0.22 -0.04 1.49 1.20 1xy3B1 ILE 111 HG13 -0.04 0.02 -0.06 -0.04 1.21 1.09 1xy3B1 ILE 111 HG23 0.02 0.00 -0.08 -0.04 0.93 0.83 1xy3B1 ILE 111 HD13 -0.03 0.04 -0.22 -0.04 0.88 0.63 1xy3B1 ASP 112 H 0.01 0.18 0.13 -0.55 8.40 8.17 1xy3B1 ASP 112 HA 0.00 0.03 0.31 -0.75 4.63 4.21 1xy3B1 ASP 112 HB2 0.00 0.25 -0.10 -0.04 2.71 2.83 1xy3B1 ASP 112 HB3 0.00 0.02 0.20 -0.04 2.70 2.88 1xy3B1 GLY 113 H 0.01 0.05 -0.46 -0.55 8.43 7.48 1xy3B1 GLY 113 HA2 0.01 -0.02 0.16 -0.51 4.01 3.64 1xy3B1 GLY 113 HA3 0.00 0.09 0.40 -0.51 4.01 4.00 1xy3B1 LYS 114 H 0.00 0.26 -0.53 -0.55 8.42 7.60 1xy3B1 LYS 114 HA -0.01 0.16 0.75 -0.75 4.32 4.47 1xy3B1 LYS 114 HB2 -0.03 0.04 -0.02 -0.04 1.87 1.82 1xy3B1 LYS 114 HB3 -0.01 0.03 -0.08 -0.04 1.79 1.68 1xy3B1 LYS 114 HG2 -0.01 0.02 -0.19 -0.04 1.46 1.25 1xy3B1 LYS 114 HG3 -0.02 0.02 0.06 -0.04 1.46 1.49 1xy3B1 LYS 114 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 1xy3B1 LYS 114 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 1xy3B1 LYS 114 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1xy3B1 LYS 114 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1xy3B1 PRO 115 HA -0.01 0.09 0.43 -0.51 4.44 4.44 1xy3B1 PRO 115 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.21 1xy3B1 PRO 115 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 1xy3B1 PRO 115 HG2 -0.00 0.03 0.06 -0.04 2.03 2.07 1xy3B1 PRO 115 HG3 0.01 0.02 0.06 -0.04 2.03 2.07 1xy3B1 PRO 115 HD2 -0.02 0.12 0.13 -0.04 3.68 3.88 1xy3B1 PRO 115 HD3 -0.00 0.18 0.18 -0.04 3.65 3.97 1xy3B1 HIS 116 H 0.00 0.63 0.39 -0.55 8.41 8.89 1xy3B1 HIS 116 HA -0.14 0.18 0.78 -0.75 4.63 4.69 1xy3B1 HIS 116 HB2 -0.14 0.01 0.16 -0.04 3.26 3.24 1xy3B1 HIS 116 HB3 -0.25 -0.08 0.22 -0.04 3.20 3.04 1xy3B1 HIS 116 HD2 -0.12 0.01 0.02 -0.04 6.97 6.84 1xy3B1 HIS 116 HE1 -0.87 0.04 -0.05 -0.04 7.75 6.82 1xy3B1 PRO 117 HA -0.07 0.09 0.46 -0.51 4.44 4.41 1xy3B1 PRO 117 HB2 -0.00 0.12 0.04 -0.04 2.28 2.40 1xy3B1 PRO 117 HB3 -0.10 0.06 0.08 -0.04 2.02 2.02 1xy3B1 PRO 117 HG2 -0.63 -0.03 0.09 -0.04 2.03 1.42 1xy3B1 PRO 117 HG3 -0.31 0.08 0.09 -0.04 2.03 1.84 1xy3B1 PRO 117 HD2 -1.65 0.03 0.26 -0.04 3.68 2.28 1xy3B1 PRO 117 HD3 -0.43 0.26 0.26 -0.04 3.65 3.70 1xy3B1 HIS 118 H -0.08 0.05 -0.19 -0.55 8.41 7.64 1xy3B1 HIS 118 HA -0.00 0.21 0.64 -0.75 4.63 4.72 1xy3B1 HIS 118 HB2 0.12 -0.02 0.16 -0.04 3.26 3.49 1xy3B1 HIS 118 HB3 0.08 0.09 -0.15 -0.04 3.20 3.18 1xy3B1 HIS 118 HD2 0.02 0.10 -0.07 -0.04 6.97 6.97 1xy3B1 HIS 118 HE1 0.11 -0.01 -0.03 -0.04 7.75 7.78 1xy3B1 SER 119 H -0.45 0.30 -0.03 -0.55 8.46 7.74 1xy3B1 SER 119 HA -0.12 0.19 0.92 -0.75 4.49 4.72 1xy3B1 SER 119 HB2 -0.74 -0.07 0.05 -0.04 3.95 3.15 1xy3B1 SER 119 HB3 -0.32 0.02 -0.02 -0.04 3.93 3.56 1xy3B1 PHE 120 H 0.08 0.21 0.13 -0.55 8.34 8.22 1xy3B1 PHE 120 HA 0.06 0.23 1.06 -0.75 4.62 5.21 1xy3B1 PHE 120 HB2 -0.24 -0.04 -0.13 -0.04 3.15 2.70 1xy3B1 PHE 120 HB3 0.20 0.04 -0.28 -0.04 3.06 2.97 1xy3B1 PHE 120 HD2 -0.05 0.05 -0.30 -0.04 7.28 6.95 1xy3B1 PHE 120 HE2 0.01 0.04 -0.14 -0.04 7.38 7.24 1xy3B1 PHE 120 HZ 0.03 0.20 -0.33 -0.04 7.32 7.17 1xy3B1 ILE 121 H 0.38 0.81 0.26 -0.55 8.25 9.14 1xy3B1 ILE 121 HA 0.37 0.16 0.88 -0.75 4.18 4.83 1xy3B1 ILE 121 HB 0.12 0.00 -0.16 -0.04 1.89 1.82 1xy3B1 ILE 121 HG12 0.12 0.01 -0.34 -0.04 1.49 1.24 1xy3B1 ILE 121 HG13 0.13 0.01 0.01 -0.04 1.21 1.31 1xy3B1 ILE 121 HG23 0.13 0.03 -0.11 -0.04 0.93 0.94 1xy3B1 ILE 121 HD13 0.06 0.00 -0.09 -0.04 0.88 0.81 1xy3B1 ARG 122 H 0.23 0.19 0.10 -0.55 8.46 8.42 1xy3B1 ARG 122 HA -0.14 0.37 0.87 -0.75 4.34 4.69 1xy3B1 ARG 122 HB2 -0.71 0.06 0.15 -0.04 1.90 1.36 1xy3B1 ARG 122 HB3 -0.09 -0.04 0.25 -0.04 1.80 1.87 1xy3B1 ARG 122 HG2 -0.16 -0.03 0.07 -0.04 1.67 1.51 1xy3B1 ARG 122 HG3 -0.11 -0.17 0.01 -0.04 1.67 1.36 1xy3B1 ARG 122 HD2 -0.22 -0.06 0.06 -0.04 3.22 2.96 1xy3B1 ARG 122 HD3 -0.20 0.25 0.19 -0.04 3.22 3.42 1xy3B1 ASP 123 H 0.05 0.23 0.04 -0.55 8.40 8.18 1xy3B1 ASP 123 HA 0.04 0.14 0.54 -0.75 4.63 4.60 1xy3B1 ASP 123 HB2 0.05 0.02 0.17 -0.04 2.71 2.91 1xy3B1 ASP 123 HB3 0.08 -0.00 0.02 -0.04 2.70 2.75 1xy3B1 SER 124 H -0.03 0.24 -0.49 -0.55 8.46 7.63 1xy3B1 SER 124 HA -0.00 0.05 0.40 -0.75 4.49 4.19 1xy3B1 SER 124 HB2 0.03 0.39 0.02 -0.04 3.95 4.34 1xy3B1 SER 124 HB3 0.02 -0.01 -0.10 -0.04 3.93 3.80 1xy3B1 GLU 125 H -0.01 0.20 0.18 -0.55 8.60 8.43 1xy3B1 GLU 125 HA -0.03 0.16 0.75 -0.75 4.29 4.42 1xy3B1 GLU 125 HB2 -0.01 -0.00 0.15 -0.04 2.09 2.19 1xy3B1 GLU 125 HB3 -0.01 0.00 0.18 -0.04 1.99 2.13 1xy3B1 GLU 125 HG2 -0.02 -0.01 -0.00 -0.04 2.34 2.27 1xy3B1 GLU 125 HG3 -0.02 -0.00 0.05 -0.04 2.34 2.33 1xy3B1 GLU 126 H 0.01 -0.07 -0.24 -0.55 8.60 7.75 1xy3B1 GLU 126 HA 0.02 0.14 0.64 -0.75 4.29 4.35 1xy3B1 GLU 126 HB2 0.04 0.02 -0.09 -0.04 2.09 2.02 1xy3B1 GLU 126 HB3 0.05 -0.08 0.06 -0.04 1.99 1.98 1xy3B1 GLU 126 HG2 0.13 -0.04 -0.46 -0.04 2.34 1.93 1xy3B1 GLU 126 HG3 0.12 0.11 -0.04 -0.04 2.34 2.49 1xy3B1 LYS 127 H 0.03 0.60 0.39 -0.55 8.42 8.89 1xy3B1 LYS 127 HA -0.03 0.30 1.06 -0.75 4.32 4.89 1xy3B1 LYS 127 HB2 -0.04 -0.12 -0.05 -0.04 1.87 1.62 1xy3B1 LYS 127 HB3 -0.12 0.03 0.04 -0.04 1.79 1.70 1xy3B1 LYS 127 HG2 -0.01 0.10 -0.35 -0.04 1.46 1.16 1xy3B1 LYS 127 HG3 -0.02 -0.07 -0.09 -0.04 1.46 1.23 1xy3B1 LYS 127 HD2 -0.13 -0.09 -0.17 -0.04 1.69 1.26 1xy3B1 LYS 127 HD3 -0.08 0.12 -0.12 -0.04 1.68 1.55 1xy3B1 LYS 127 HE2 0.03 0.27 -0.11 -0.04 2.99 3.13 1xy3B1 LYS 127 HE3 0.11 -0.07 -0.07 -0.04 2.99 2.92 1xy3B1 ARG 128 H -0.10 0.45 0.31 -0.55 8.46 8.57 1xy3B1 ARG 128 HA 0.08 0.26 1.11 -0.75 4.34 5.04 1xy3B1 ARG 128 HB2 -0.27 0.02 0.10 -0.04 1.90 1.71 1xy3B1 ARG 128 HB3 -0.25 0.00 0.21 -0.04 1.80 1.72 1xy3B1 ARG 128 HG2 -0.28 -0.09 0.00 -0.04 1.67 1.26 1xy3B1 ARG 128 HG3 -0.19 0.13 -0.01 -0.04 1.67 1.56 1xy3B1 ARG 128 HD2 -1.75 0.03 0.05 -0.04 3.22 1.51 1xy3B1 ARG 128 HD3 -1.09 -0.01 0.03 -0.04 3.22 2.10 1xy3B1 ASN 129 H -0.06 0.57 0.30 -0.55 8.53 8.79 1xy3B1 ASN 129 HA -0.10 0.26 1.28 -0.75 4.76 5.44 1xy3B1 ASN 129 HB2 -0.10 -0.03 -0.11 -0.04 2.88 2.60 1xy3B1 ASN 129 HB3 -0.08 0.14 0.19 -0.04 2.79 3.00 1xy3B1 ASN 129 HD21 -0.04 -0.03 -0.23 -0.04 7.03 6.69 1xy3B1 ASN 129 HD22 -0.07 0.00 -0.27 -0.04 7.74 7.36 1xy3B1 VAL 130 H -0.08 0.57 0.43 -0.55 8.24 8.61 1xy3B1 VAL 130 HA -0.11 0.35 0.92 -0.75 4.13 4.54 1xy3B1 VAL 130 HB -0.10 -0.01 0.01 -0.04 2.12 1.98 1xy3B1 VAL 130 HG13 -0.10 -0.02 -0.30 -0.04 0.97 0.50 1xy3B1 VAL 130 HG23 -0.06 0.00 -0.22 -0.04 0.95 0.63 1xy3B1 GLN 131 H -0.06 0.46 0.25 -0.55 8.47 8.58 1xy3B1 GLN 131 HA -0.03 0.29 0.99 -0.75 4.36 4.85 1xy3B1 GLN 131 HB2 -0.05 0.01 -0.03 -0.04 2.15 2.04 1xy3B1 GLN 131 HB3 -0.05 -0.02 0.18 -0.04 2.02 2.09 1xy3B1 GLN 131 HG2 -0.01 -0.03 -0.23 -0.04 2.40 2.09 1xy3B1 GLN 131 HG3 -0.01 0.05 -0.13 -0.04 2.39 2.26 1xy3B1 GLN 131 HE21 -0.04 -0.00 -0.10 -0.04 6.97 6.78 1xy3B1 GLN 131 HE22 -0.02 -0.00 -0.13 -0.04 7.69 7.49 1xy3B1 VAL 132 H -0.02 0.65 0.27 -0.55 8.24 8.59 1xy3B1 VAL 132 HA 0.00 0.30 1.08 -0.75 4.13 4.76 1xy3B1 VAL 132 HB -0.04 -0.02 0.08 -0.04 2.12 2.10 1xy3B1 VAL 132 HG13 -0.02 -0.00 -0.34 -0.04 0.97 0.56 1xy3B1 VAL 132 HG23 -0.07 -0.04 -0.14 -0.04 0.95 0.67 1xy3B1 ASP 133 H 0.03 0.75 0.34 -0.55 8.40 8.98 1xy3B1 ASP 133 HA 0.04 0.22 1.10 -0.75 4.63 5.24 1xy3B1 ASP 133 HB2 0.06 -0.05 0.21 -0.04 2.71 2.89 1xy3B1 ASP 133 HB3 0.11 0.02 -0.01 -0.04 2.70 2.79 1xy3B1 VAL 134 H -0.09 0.70 0.29 -0.55 8.24 8.59 1xy3B1 VAL 134 HA -0.00 0.21 1.00 -0.75 4.13 4.59 1xy3B1 VAL 134 HB -0.04 -0.02 0.17 -0.04 2.12 2.20 1xy3B1 VAL 134 HG13 0.00 -0.00 -0.26 -0.04 0.97 0.66 1xy3B1 VAL 134 HG23 -0.01 -0.03 -0.16 -0.04 0.95 0.71 1xy3B1 VAL 135 H 0.01 0.55 0.16 -0.55 8.24 8.41 1xy3B1 VAL 135 HA -0.01 0.23 1.18 -0.75 4.13 4.78 1xy3B1 VAL 135 HB 0.02 0.03 0.02 -0.04 2.12 2.15 1xy3B1 VAL 135 HG13 0.03 0.03 -0.14 -0.04 0.97 0.85 1xy3B1 VAL 135 HG23 0.03 -0.03 -0.22 -0.04 0.95 0.68 1xy3B1 GLU 136 H 0.04 0.79 0.32 -0.55 8.60 9.20 1xy3B1 GLU 136 HA 0.03 -0.09 0.43 -0.75 4.29 3.91 1xy3B1 GLU 136 HB2 0.11 0.14 0.33 -0.04 2.09 2.63 1xy3B1 GLU 136 HB3 0.03 -0.03 0.13 -0.04 1.99 2.08 1xy3B1 GLU 136 HG2 0.04 -0.07 0.06 -0.04 2.34 2.33 1xy3B1 GLU 136 HG3 0.06 0.01 0.10 -0.04 2.34 2.48 1xy3B1 GLY 137 H 0.02 0.07 0.28 -0.55 8.43 8.25 1xy3B1 GLY 137 HA2 0.01 -0.03 0.40 -0.51 4.01 3.89 1xy3B1 GLY 137 HA3 0.00 0.08 0.48 -0.51 4.01 4.06 1xy3B1 LYS 138 H 0.02 0.32 0.06 -0.55 8.42 8.27 1xy3B1 LYS 138 HA 0.02 0.10 0.65 -0.75 4.32 4.33 1xy3B1 LYS 138 HB2 0.02 0.05 -0.16 -0.04 1.87 1.74 1xy3B1 LYS 138 HB3 0.02 -0.08 0.13 -0.04 1.79 1.81 1xy3B1 LYS 138 HG2 0.01 -0.04 0.11 -0.04 1.46 1.49 1xy3B1 LYS 138 HG3 0.01 0.17 -0.34 -0.04 1.46 1.25 1xy3B1 LYS 138 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.60 1xy3B1 LYS 138 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.55 1xy3B1 LYS 138 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.91 1xy3B1 LYS 138 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 1xy3B1 GLY 139 H 0.03 -0.08 0.18 -0.55 8.43 8.02 1xy3B1 GLY 139 HA2 0.06 0.09 0.33 -0.51 4.01 3.98 1xy3B1 GLY 139 HA3 0.06 0.19 0.51 -0.51 4.01 4.26 1xy3B1 ILE 140 H 0.11 0.60 0.25 -0.55 8.25 8.66 1xy3B1 ILE 140 HA 0.05 0.32 1.08 -0.75 4.18 4.88 1xy3B1 ILE 140 HB 0.18 -0.09 0.06 -0.04 1.89 2.00 1xy3B1 ILE 140 HG12 0.03 0.06 -0.13 -0.04 1.49 1.41 1xy3B1 ILE 140 HG13 0.06 -0.07 -0.42 -0.04 1.21 0.75 1xy3B1 ILE 140 HG23 0.06 -0.01 -0.29 -0.04 0.93 0.66 1xy3B1 ILE 140 HD13 0.03 -0.03 -0.21 -0.04 0.88 0.63 1xy3B1 ASP 141 H 0.04 0.67 0.34 -0.55 8.40 8.90 1xy3B1 ASP 141 HA 0.01 0.13 0.83 -0.75 4.63 4.84 1xy3B1 ASP 141 HB2 0.03 -0.02 0.21 -0.04 2.71 2.90 1xy3B1 ASP 141 HB3 0.03 0.02 0.01 -0.04 2.70 2.71 1xy3B1 ILE 142 H 0.08 0.29 0.19 -0.55 8.25 8.27 1xy3B1 ILE 142 HA 0.05 0.28 1.17 -0.75 4.18 4.92 1xy3B1 ILE 142 HB 0.18 -0.00 0.11 -0.04 1.89 2.14 1xy3B1 ILE 142 HG12 0.04 0.06 -0.31 -0.04 1.49 1.24 1xy3B1 ILE 142 HG13 0.22 0.05 -0.25 -0.04 1.21 1.19 1xy3B1 ILE 142 HG23 -0.03 -0.03 -0.20 -0.04 0.93 0.63 1xy3B1 ILE 142 HD13 -0.17 -0.02 -0.06 -0.04 0.88 0.59 1xy3B1 LYS 143 H 0.02 0.49 0.27 -0.55 8.42 8.65 1xy3B1 LYS 143 HA 0.01 0.23 1.11 -0.75 4.32 4.91 1xy3B1 LYS 143 HB2 -0.03 0.07 0.16 -0.04 1.87 2.03 1xy3B1 LYS 143 HB3 -0.10 -0.00 -0.03 -0.04 1.79 1.62 1xy3B1 LYS 143 HG2 -0.06 0.02 -0.11 -0.04 1.46 1.26 1xy3B1 LYS 143 HG3 -0.01 0.00 -0.11 -0.04 1.46 1.30 1xy3B1 LYS 143 HD2 -0.02 -0.00 -0.10 -0.04 1.69 1.53 1xy3B1 LYS 143 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.52 1xy3B1 LYS 143 HE2 -0.05 -0.01 -0.10 -0.04 2.99 2.79 1xy3B1 LYS 143 HE3 -0.05 0.01 -0.13 -0.04 2.99 2.78 1xy3B1 SER 144 H -0.34 0.63 0.39 -0.55 8.46 8.60 1xy3B1 SER 144 HA -0.29 0.25 1.10 -0.75 4.49 4.80 1xy3B1 SER 144 HB2 -1.42 -0.00 0.14 -0.04 3.95 2.63 1xy3B1 SER 144 HB3 -0.21 0.02 0.19 -0.04 3.93 3.89 1xy3B1 SER 145 H -0.40 0.48 0.43 -0.55 8.46 8.41 1xy3B1 SER 145 HA -0.87 0.15 0.74 -0.75 4.49 3.76 1xy3B1 SER 145 HB2 -0.17 0.18 0.07 -0.04 3.95 3.99 1xy3B1 SER 145 HB3 -0.32 0.01 -0.29 -0.04 3.93 3.29 1xy3B1 LEU 146 H 0.06 0.61 0.43 -0.55 8.37 8.93 1xy3B1 LEU 146 HA 0.18 0.29 1.08 -0.75 4.35 5.16 1xy3B1 LEU 146 HB2 0.33 0.07 0.17 -0.04 1.64 2.17 1xy3B1 LEU 146 HB3 0.55 -0.03 0.02 -0.04 1.64 2.14 1xy3B1 LEU 146 HG 0.21 -0.06 0.20 -0.04 1.64 1.94 1xy3B1 LEU 146 HD13 0.08 0.01 -0.23 -0.04 0.93 0.75 1xy3B1 LEU 146 HD23 0.08 0.01 -0.08 -0.04 0.89 0.86 1xy3B1 SER 147 H 0.07 0.56 0.39 -0.55 8.46 8.93 1xy3B1 SER 147 HA 0.02 0.42 1.07 -0.75 4.49 5.25 1xy3B1 SER 147 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.01 1xy3B1 SER 147 HB3 -0.01 0.01 -0.13 -0.04 3.93 3.76 1xy3B1 GLY 148 H 0.00 0.22 0.16 -0.55 8.43 8.27 1xy3B1 GLY 148 HA2 -0.00 0.03 0.30 -0.51 4.01 3.83 1xy3B1 GLY 148 HA3 0.01 0.18 0.54 -0.51 4.01 4.22 1xy3B1 LEU 149 H 0.01 0.25 -0.14 -0.55 8.37 7.94 1xy3B1 LEU 149 HA -0.00 0.12 0.69 -0.75 4.35 4.40 1xy3B1 LEU 149 HB2 0.03 0.03 -0.00 -0.04 1.64 1.65 1xy3B1 LEU 149 HB3 -0.01 -0.03 0.19 -0.04 1.64 1.76 1xy3B1 LEU 149 HG -0.08 -0.02 -0.15 -0.04 1.64 1.36 1xy3B1 LEU 149 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.82 1xy3B1 LEU 149 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 1xy3B1 THR 150 H -0.02 0.23 0.21 -0.55 8.28 8.14 1xy3B1 THR 150 HA -0.07 0.25 1.02 -0.75 4.39 4.83 1xy3B1 THR 150 HB -0.02 -0.03 0.18 -0.04 4.32 4.42 1xy3B1 THR 150 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.98 1xy3B1 VAL 151 H -0.17 0.60 0.40 -0.55 8.24 8.53 1xy3B1 VAL 151 HA -0.07 0.20 1.04 -0.75 4.13 4.55 1xy3B1 VAL 151 HB -0.19 0.02 0.06 -0.04 2.12 1.97 1xy3B1 VAL 151 HG13 -0.21 0.01 -0.29 -0.04 0.97 0.45 1xy3B1 VAL 151 HG23 -1.23 0.02 -0.15 -0.04 0.95 -0.45 1xy3B1 LEU 152 H 0.07 0.28 0.22 -0.55 8.37 8.39 1xy3B1 LEU 152 HA 0.11 0.28 0.87 -0.75 4.35 4.85 1xy3B1 LEU 152 HB2 -0.05 0.02 -0.18 -0.04 1.64 1.38 1xy3B1 LEU 152 HB3 -0.03 -0.03 -0.02 -0.04 1.64 1.52 1xy3B1 LEU 152 HG -0.23 0.00 -0.18 -0.04 1.64 1.18 1xy3B1 LEU 152 HD13 -0.36 -0.00 -0.13 -0.04 0.93 0.40 1xy3B1 LEU 152 HD23 -0.13 0.00 -0.51 -0.04 0.89 0.20 1xy3B1 LYS 153 H 0.05 0.48 0.22 -0.55 8.42 8.62 1xy3B1 LYS 153 HA -0.02 0.11 0.96 -0.75 4.32 4.62 1xy3B1 LYS 153 HB2 -0.15 0.05 0.15 -0.04 1.87 1.88 1xy3B1 LYS 153 HB3 -0.23 0.01 -0.03 -0.04 1.79 1.50 1xy3B1 LYS 153 HG2 -0.19 -0.02 0.22 -0.04 1.46 1.42 1xy3B1 LYS 153 HG3 -0.16 0.04 0.05 -0.04 1.46 1.35 1xy3B1 LYS 153 HD2 -1.03 -0.03 0.02 -0.04 1.69 0.61 1xy3B1 LYS 153 HD3 -0.33 -0.02 -0.01 -0.04 1.68 1.28 1xy3B1 LYS 153 HE2 -0.19 0.08 0.10 -0.04 2.99 2.94 1xy3B1 LYS 153 HE3 -0.35 -0.11 0.08 -0.04 2.99 2.57 1xy3B1 SER 154 H -0.06 0.18 0.11 -0.55 8.46 8.15 1xy3B1 SER 154 HA -0.15 0.05 0.47 -0.75 4.49 4.10 1xy3B1 SER 154 HB2 -0.06 0.03 0.06 -0.04 3.95 3.94 1xy3B1 SER 154 HB3 -0.09 -0.00 0.06 -0.04 3.93 3.86 1xy3B1 THR 155 H -0.07 0.20 -0.32 -0.55 8.28 7.54 1xy3B1 THR 155 HA -0.01 0.15 0.37 -0.75 4.39 4.15 1xy3B1 THR 155 HB 0.00 0.15 -0.19 -0.04 4.32 4.24 1xy3B1 THR 155 HG23 -0.01 -0.00 -0.18 -0.04 1.22 0.98 1xy3B1 ASN 156 H 0.02 0.10 0.14 -0.55 8.53 8.24 1xy3B1 ASN 156 HA 0.02 -0.01 0.32 -0.75 4.76 4.34 1xy3B1 ASN 156 HB2 -0.05 0.09 -0.39 -0.04 2.88 2.48 1xy3B1 ASN 156 HB3 -0.06 0.11 0.26 -0.04 2.79 3.07 1xy3B1 ASN 156 HD21 -0.01 -0.06 -0.00 -0.04 7.03 6.92 1xy3B1 ASN 156 HD22 -0.03 0.16 -0.03 -0.04 7.74 7.79 1xy3B1 SER 157 H 0.03 0.08 -0.12 -0.55 8.46 7.90 1xy3B1 SER 157 HA -0.02 0.19 0.62 -0.75 4.49 4.54 1xy3B1 SER 157 HB2 -0.08 0.14 -0.24 -0.04 3.95 3.73 1xy3B1 SER 157 HB3 -0.02 0.10 -0.20 -0.04 3.93 3.77 1xy3B1 GLN 158 H 0.04 0.49 0.06 -0.55 8.47 8.52 1xy3B1 GLN 158 HA 0.11 0.10 0.64 -0.75 4.36 4.45 1xy3B1 GLN 158 HB2 0.17 -0.07 -0.07 -0.04 2.15 2.14 1xy3B1 GLN 158 HB3 0.18 -0.02 0.22 -0.04 2.02 2.35 1xy3B1 GLN 158 HG2 0.25 0.29 -0.27 -0.04 2.40 2.63 1xy3B1 GLN 158 HG3 0.14 -0.12 -0.52 -0.04 2.39 1.84 1xy3B1 GLN 158 HE21 0.22 0.03 -0.11 -0.04 6.97 7.07 1xy3B1 GLN 158 HE22 0.15 0.01 -0.28 -0.04 7.69 7.53 1xy3B1 PHE 159 H 0.04 0.76 0.18 -0.55 8.34 8.77 1xy3B1 PHE 159 HA -0.23 0.17 0.69 -0.75 4.62 4.50 1xy3B1 PHE 159 HB2 -0.03 0.09 -0.27 -0.04 3.15 2.90 1xy3B1 PHE 159 HB3 0.04 -0.03 0.10 -0.04 3.06 3.13 1xy3B1 PHE 159 HD2 -0.08 0.16 0.06 -0.04 7.28 7.38 1xy3B1 PHE 159 HE2 -0.33 -0.01 -0.00 -0.04 7.38 6.99 1xy3B1 PHE 159 HZ -0.17 -0.03 -0.01 -0.04 7.32 7.07 1xy3B1 TRP 160 H -0.88 0.39 0.23 -0.55 7.97 7.17 1xy3B1 TRP 160 HA -0.73 0.08 0.73 -0.75 4.62 3.94 1xy3B1 TRP 160 HB2 -0.63 -0.00 0.07 -0.04 3.23 2.63 1xy3B1 TRP 160 HB3 -1.31 0.00 -0.09 -0.04 3.23 1.79 1xy3B1 TRP 160 HD1 -1.13 0.15 -0.12 -0.04 7.22 6.08 1xy3B1 TRP 160 HE1 -0.01 0.03 -0.05 -0.04 10.20 10.12 1xy3B1 TRP 160 HE3 -0.11 0.00 -0.40 -0.04 7.59 7.04 1xy3B1 TRP 160 HZ2 0.13 0.02 -0.03 -0.04 7.44 7.52 1xy3B1 TRP 160 HZ3 0.02 0.02 -0.05 -0.04 7.13 7.08 1xy3B1 TRP 160 HH2 0.07 0.01 -0.02 -0.04 7.19 7.21 1xy3B1 GLY 161 H -0.33 0.17 0.17 -0.55 8.43 7.89 1xy3B1 GLY 161 HA2 0.01 0.04 0.32 -0.51 4.01 3.87 1xy3B1 GLY 161 HA3 -0.06 0.14 0.63 -0.51 4.01 4.21 1xy3B1 PHE 162 H -0.94 -0.04 -0.16 -0.55 8.34 6.65 1xy3B1 PHE 162 HA -0.15 0.12 0.58 -0.75 4.62 4.41 1xy3B1 PHE 162 HB2 -0.11 0.01 0.06 -0.04 3.15 3.06 1xy3B1 PHE 162 HB3 -0.48 0.01 -0.02 -0.04 3.06 2.52 1xy3B1 PHE 162 HD2 -0.99 0.17 -0.29 -0.04 7.28 6.14 1xy3B1 PHE 162 HE2 -0.24 0.10 -0.11 -0.04 7.38 7.10 1xy3B1 PHE 162 HZ -0.07 0.12 -0.38 -0.04 7.32 6.96 1xy3B1 LEU 163 H 0.14 0.07 0.13 -0.55 8.37 8.16 1xy3B1 LEU 163 HA 0.05 0.05 0.36 -0.75 4.35 4.06 1xy3B1 LEU 163 HB2 0.07 0.01 0.15 -0.04 1.64 1.83 1xy3B1 LEU 163 HB3 0.10 -0.03 0.03 -0.04 1.64 1.70 1xy3B1 LEU 163 HG 0.05 0.03 0.05 -0.04 1.64 1.72 1xy3B1 LEU 163 HD13 0.04 0.00 -0.00 -0.04 0.93 0.93 1xy3B1 LEU 163 HD23 0.07 0.00 -0.25 -0.04 0.89 0.68 1xy3B1 ARG 164 H 0.05 0.18 0.16 -0.55 8.46 8.30 1xy3B1 ARG 164 HA 0.14 0.11 0.95 -0.75 4.34 4.79 1xy3B1 ARG 164 HB2 0.01 -0.03 0.15 -0.04 1.90 1.99 1xy3B1 ARG 164 HB3 0.04 0.04 0.02 -0.04 1.80 1.86 1xy3B1 ARG 164 HG2 0.07 0.07 -0.15 -0.04 1.67 1.63 1xy3B1 ARG 164 HG3 -0.10 0.19 -0.16 -0.04 1.67 1.56 1xy3B1 ARG 164 HD2 -0.20 -0.08 -0.01 -0.04 3.22 2.90 1xy3B1 ARG 164 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1xy3B1 ASP 165 H 0.10 0.11 0.12 -0.55 8.40 8.19 1xy3B1 ASP 165 HA 0.05 0.26 0.72 -0.75 4.63 4.90 1xy3B1 ASP 165 HB2 0.09 -0.10 0.23 -0.04 2.71 2.89 1xy3B1 ASP 165 HB3 0.08 0.12 -0.07 -0.04 2.70 2.79 1xy3B1 GLU 166 H 0.02 0.18 0.15 -0.55 8.60 8.41 1xy3B1 GLU 166 HA -0.06 0.20 0.55 -0.75 4.29 4.22 1xy3B1 GLU 166 HB2 -0.20 0.06 0.17 -0.04 2.09 2.08 1xy3B1 GLU 166 HB3 -0.09 0.01 0.13 -0.04 1.99 2.00 1xy3B1 GLU 166 HG2 -0.77 0.03 -0.17 -0.04 2.34 1.39 1xy3B1 GLU 166 HG3 -0.30 0.04 0.01 -0.04 2.34 2.05 1xy3B1 TYR 167 H 0.14 -0.06 -0.47 -0.55 8.29 7.35 1xy3B1 TYR 167 HA 0.01 0.24 0.78 -0.75 4.56 4.84 1xy3B1 TYR 167 HB2 0.02 -0.05 -0.03 -0.04 3.06 2.95 1xy3B1 TYR 167 HB3 0.01 0.03 0.10 -0.04 2.98 3.08 1xy3B1 TYR 167 HD2 0.01 -0.03 -0.01 -0.04 7.15 7.08 1xy3B1 TYR 167 HE2 0.01 0.01 -0.02 -0.04 6.85 6.80 1xy3B1 THR 168 H 0.09 0.32 -0.19 -0.55 8.28 7.96 1xy3B1 THR 168 HA 0.09 0.12 0.91 -0.75 4.39 4.75 1xy3B1 THR 168 HB 0.11 0.09 0.20 -0.04 4.32 4.68 1xy3B1 THR 168 HG23 0.21 0.02 -0.05 -0.04 1.22 1.36 1xy3B1 THR 169 H 0.06 -0.04 0.23 -0.55 8.28 7.98 1xy3B1 THR 169 HA 0.05 0.22 0.80 -0.75 4.39 4.70 1xy3B1 THR 169 HB 0.02 -0.01 0.08 -0.04 4.32 4.37 1xy3B1 THR 169 HG23 0.02 0.02 -0.25 -0.04 1.22 0.98 1xy3B1 LEU 170 H 0.06 -0.13 0.17 -0.55 8.37 7.93 1xy3B1 LEU 170 HA 0.04 0.05 0.52 -0.75 4.35 4.21 1xy3B1 LEU 170 HB2 -0.02 -0.04 0.14 -0.04 1.64 1.67 1xy3B1 LEU 170 HB3 0.02 -0.01 0.08 -0.04 1.64 1.68 1xy3B1 LEU 170 HG 0.15 0.17 -0.17 -0.04 1.64 1.74 1xy3B1 LEU 170 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 1xy3B1 LEU 170 HD23 -0.14 -0.01 -0.03 -0.04 0.89 0.67 1xy3B1 LYS 171 H 0.09 0.10 0.23 -0.55 8.42 8.28 1xy3B1 LYS 171 HA 0.11 0.08 0.66 -0.75 4.32 4.41 1xy3B1 LYS 171 HB2 0.08 -0.04 0.15 -0.04 1.87 2.03 1xy3B1 LYS 171 HB3 0.09 0.05 0.09 -0.04 1.79 1.99 1xy3B1 LYS 171 HG2 0.06 0.01 0.02 -0.04 1.46 1.51 1xy3B1 LYS 171 HG3 0.05 0.09 0.07 -0.04 1.46 1.64 1xy3B1 LYS 171 HD2 0.05 -0.03 0.06 -0.04 1.69 1.73 1xy3B1 LYS 171 HD3 0.06 -0.01 0.04 -0.04 1.68 1.73 1xy3B1 LYS 171 HE2 0.03 0.05 0.03 -0.04 2.99 3.07 1xy3B1 LYS 171 HE3 0.02 -0.01 0.05 -0.04 2.99 3.01 1xy3B1 GLU 172 H 0.03 0.06 0.19 -0.55 8.60 8.33 1xy3B1 GLU 172 HA -0.01 0.21 0.58 -0.75 4.29 4.31 1xy3B1 GLU 172 HB2 -0.07 -0.01 0.12 -0.04 2.09 2.09 1xy3B1 GLU 172 HB3 -0.53 -0.02 0.17 -0.04 1.99 1.56 1xy3B1 GLU 172 HG2 -0.74 -0.08 0.18 -0.04 2.34 1.65 1xy3B1 GLU 172 HG3 -0.29 0.06 0.14 -0.04 2.34 2.22 1xy3B1 THR 173 H -0.22 0.60 0.27 -0.55 8.28 8.38 1xy3B1 THR 173 HA 0.16 0.13 0.78 -0.75 4.39 4.70 1xy3B1 THR 173 HB 0.13 0.14 -0.18 -0.04 4.32 4.37 1xy3B1 THR 173 HG23 0.14 0.01 -0.09 -0.04 1.22 1.24 1xy3B1 TRP 174 H 0.48 0.20 0.14 -0.55 7.97 8.23 1xy3B1 TRP 174 HA 0.26 0.13 0.86 -0.75 4.62 5.11 1xy3B1 TRP 174 HB2 0.01 0.01 0.05 -0.04 3.23 3.26 1xy3B1 TRP 174 HB3 0.04 0.05 0.12 -0.04 3.23 3.40 1xy3B1 TRP 174 HD1 -0.05 0.03 -0.02 -0.04 7.22 7.14 1xy3B1 TRP 174 HE1 -1.75 0.01 -0.07 -0.04 10.20 8.35 1xy3B1 TRP 174 HE3 -0.00 -0.00 -0.10 -0.04 7.59 7.44 1xy3B1 TRP 174 HZ2 -0.73 0.01 -0.07 -0.04 7.44 6.61 1xy3B1 TRP 174 HZ3 -0.04 0.08 -0.15 -0.04 7.13 6.98 1xy3B1 TRP 174 HH2 -0.15 0.00 -0.06 -0.04 7.19 6.94 1xy3B1 ASP 175 H 0.22 0.04 -0.08 -0.55 8.40 8.04 1xy3B1 ASP 175 HA 0.13 0.09 0.57 -0.75 4.63 4.66 1xy3B1 ASP 175 HB2 0.15 0.10 -0.11 -0.04 2.71 2.81 1xy3B1 ASP 175 HB3 0.15 -0.07 0.06 -0.04 2.70 2.80 1xy3B1 ARG 176 H 0.07 0.49 0.21 -0.55 8.46 8.68 1xy3B1 ARG 176 HA 0.09 0.13 0.71 -0.75 4.34 4.51 1xy3B1 ARG 176 HB2 0.10 0.02 0.08 -0.04 1.90 2.06 1xy3B1 ARG 176 HB3 0.13 -0.05 -0.14 -0.04 1.80 1.70 1xy3B1 ARG 176 HG2 0.11 -0.13 -0.32 -0.04 1.67 1.29 1xy3B1 ARG 176 HG3 0.05 0.07 -0.36 -0.04 1.67 1.39 1xy3B1 ARG 176 HD2 0.08 0.14 -0.12 -0.04 3.22 3.28 1xy3B1 ARG 176 HD3 0.12 -0.08 -0.18 -0.04 3.22 3.05 1xy3B1 ILE 177 H -0.02 0.08 0.12 -0.55 8.25 7.88 1xy3B1 ILE 177 HA -0.12 0.30 0.57 -0.75 4.18 4.17 1xy3B1 ILE 177 HB -0.18 -0.06 0.07 -0.04 1.89 1.68 1xy3B1 ILE 177 HG12 -0.38 0.03 -0.02 -0.04 1.49 1.08 1xy3B1 ILE 177 HG13 -0.31 -0.03 -0.04 -0.04 1.21 0.78 1xy3B1 ILE 177 HG23 -0.42 0.00 -0.20 -0.04 0.93 0.27 1xy3B1 ILE 177 HD13 -0.96 0.00 -0.07 -0.04 0.88 -0.19 1xy3B1 LEU 178 H -0.08 0.51 0.22 -0.55 8.37 8.47 1xy3B1 LEU 178 HA -0.01 0.13 0.88 -0.75 4.35 4.59 1xy3B1 LEU 178 HB2 -0.04 0.01 -0.15 -0.04 1.64 1.42 1xy3B1 LEU 178 HB3 -0.08 0.07 0.12 -0.04 1.64 1.72 1xy3B1 LEU 178 HG 0.26 -0.01 -0.32 -0.04 1.64 1.52 1xy3B1 LEU 178 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.81 1xy3B1 LEU 178 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.73 1xy3B1 SER 179 H -0.01 0.31 0.16 -0.55 8.46 8.38 1xy3B1 SER 179 HA 0.05 0.31 1.13 -0.75 4.49 5.22 1xy3B1 SER 179 HB2 -0.16 -0.09 -0.05 -0.04 3.95 3.61 1xy3B1 SER 179 HB3 0.05 0.13 0.09 -0.04 3.93 4.16 1xy3B1 THR 180 H -0.08 0.63 0.39 -0.55 8.28 8.67 1xy3B1 THR 180 HA -0.05 0.16 0.65 -0.75 4.39 4.41 1xy3B1 THR 180 HB -0.03 0.02 -0.31 -0.04 4.32 3.95 1xy3B1 THR 180 HG23 -0.14 -0.02 -0.33 -0.04 1.22 0.69 1xy3B1 ASP 181 H -0.04 0.33 0.28 -0.55 8.40 8.41 1xy3B1 ASP 181 HA -0.05 0.19 0.77 -0.75 4.63 4.78 1xy3B1 ASP 181 HB2 -0.02 0.02 0.16 -0.04 2.71 2.83 1xy3B1 ASP 181 HB3 -0.02 -0.09 -0.03 -0.04 2.70 2.52 1xy3B1 VAL 182 H -0.04 0.58 0.27 -0.55 8.24 8.50 1xy3B1 VAL 182 HA 0.03 0.20 1.00 -0.75 4.13 4.60 1xy3B1 VAL 182 HB -0.00 -0.06 0.15 -0.04 2.12 2.17 1xy3B1 VAL 182 HG13 0.15 -0.02 -0.20 -0.04 0.97 0.86 1xy3B1 VAL 182 HG23 -0.10 0.04 -0.13 -0.04 0.95 0.72 1xy3B1 ASP 183 H 0.06 0.27 0.17 -0.55 8.40 8.35 1xy3B1 ASP 183 HA -0.00 0.25 1.14 -0.75 4.63 5.27 1xy3B1 ASP 183 HB2 0.00 0.07 0.07 -0.04 2.71 2.80 1xy3B1 ASP 183 HB3 -0.01 -0.06 0.28 -0.04 2.70 2.87 1xy3B1 ALA 184 H -0.02 0.54 0.31 -0.55 8.40 8.68 1xy3B1 ALA 184 HA -0.42 0.40 1.26 -0.75 4.34 4.82 1xy3B1 ALA 184 HB3 -0.37 -0.02 0.04 -0.04 1.41 1.01 1xy3B1 THR 185 H -0.15 0.69 0.44 -0.55 8.28 8.71 1xy3B1 THR 185 HA -0.33 0.30 1.27 -0.75 4.39 4.87 1xy3B1 THR 185 HB -0.09 -0.07 0.09 -0.04 4.32 4.20 1xy3B1 THR 185 HG23 -0.19 0.03 -0.24 -0.04 1.22 0.78 1xy3B1 TRP 186 H -0.72 0.62 0.36 -0.55 7.97 7.68 1xy3B1 TRP 186 HA -0.16 0.33 1.26 -0.75 4.62 5.30 1xy3B1 TRP 186 HB2 -0.39 0.03 0.01 -0.04 3.23 2.85 1xy3B1 TRP 186 HB3 -0.20 0.00 -0.01 -0.04 3.23 2.99 1xy3B1 TRP 186 HD1 -0.96 0.00 -0.11 -0.04 7.22 6.12 1xy3B1 TRP 186 HE1 0.50 -0.02 -0.06 -0.04 10.20 10.58 1xy3B1 TRP 186 HE3 -0.12 -0.08 -0.32 -0.04 7.59 7.03 1xy3B1 TRP 186 HZ2 0.44 -0.04 -0.07 -0.04 7.44 7.73 1xy3B1 TRP 186 HZ3 -0.04 0.02 -0.11 -0.04 7.13 6.95 1xy3B1 TRP 186 HH2 0.28 0.02 -0.11 -0.04 7.19 7.35 1xy3B1 GLN 187 H -0.03 0.62 0.37 -0.55 8.47 8.89 1xy3B1 GLN 187 HA -0.01 0.19 1.17 -0.75 4.36 4.96 1xy3B1 GLN 187 HB2 -0.02 -0.01 0.04 -0.04 2.15 2.11 1xy3B1 GLN 187 HB3 -0.02 -0.06 0.23 -0.04 2.02 2.13 1xy3B1 GLN 187 HG2 -0.01 -0.10 -0.10 -0.04 2.40 2.15 1xy3B1 GLN 187 HG3 0.03 0.22 -0.07 -0.04 2.39 2.53 1xy3B1 GLN 187 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.86 1xy3B1 GLN 187 HE22 0.00 0.06 -0.03 -0.04 7.69 7.68 1xy3B1 TRP 188 H 0.34 0.51 0.39 -0.55 7.97 8.66 1xy3B1 TRP 188 HA 0.03 0.13 0.70 -0.75 4.62 4.74 1xy3B1 TRP 188 HB2 -0.05 -0.06 0.17 -0.04 3.23 3.25 1xy3B1 TRP 188 HB3 -0.10 0.07 0.14 -0.04 3.23 3.30 1xy3B1 TRP 188 HD1 0.08 0.20 0.01 -0.04 7.22 7.47 1xy3B1 TRP 188 HE1 0.27 -0.06 -0.02 -0.04 10.20 10.35 1xy3B1 TRP 188 HE3 0.16 0.11 -0.04 -0.04 7.59 7.78 1xy3B1 TRP 188 HZ2 0.72 -0.01 -0.03 -0.04 7.44 8.08 1xy3B1 TRP 188 HZ3 0.02 -0.05 -0.08 -0.04 7.13 6.98 1xy3B1 TRP 188 HH2 0.12 0.10 -0.13 -0.04 7.19 7.24 1xy3B1 LYS 189 H 0.08 0.52 0.33 -0.55 8.42 8.79 1xy3B1 LYS 189 HA -0.05 0.00 0.48 -0.75 4.32 3.99 1xy3B1 LYS 189 HB2 -0.02 -0.00 0.09 -0.04 1.87 1.90 1xy3B1 LYS 189 HB3 -0.00 0.11 0.17 -0.04 1.79 2.03 1xy3B1 LYS 189 HG2 -0.16 0.00 -0.53 -0.04 1.46 0.73 1xy3B1 LYS 189 HG3 -0.02 -0.00 -0.07 -0.04 1.46 1.32 1xy3B1 LYS 189 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 1xy3B1 LYS 189 HD3 0.05 0.01 0.02 -0.04 1.68 1.71 1xy3B1 LYS 189 HE2 0.15 -0.03 -0.02 -0.04 2.99 3.04 1xy3B1 LYS 189 HE3 0.18 -0.05 -0.08 -0.04 2.99 3.00 1xy3B1 ASN 190 H -0.08 0.07 0.17 -0.55 8.53 8.15 1xy3B1 ASN 190 HA -0.15 0.07 0.43 -0.75 4.76 4.35 1xy3B1 ASN 190 HB2 -0.03 -0.00 0.11 -0.04 2.88 2.92 1xy3B1 ASN 190 HB3 -0.02 -0.05 0.11 -0.04 2.79 2.79 1xy3B1 ASN 190 HD21 0.03 0.30 0.05 -0.04 7.03 7.37 1xy3B1 ASN 190 HD22 0.01 -0.11 -0.11 -0.04 7.74 7.48 1xy3B1 PHE 191 H -0.05 0.47 0.34 -0.55 8.34 8.55 1xy3B1 PHE 191 HA 0.08 0.12 0.75 -0.75 4.62 4.82 1xy3B1 PHE 191 HB2 0.05 0.05 0.18 -0.04 3.15 3.39 1xy3B1 PHE 191 HB3 0.07 -0.16 0.05 -0.04 3.06 2.98 1xy3B1 PHE 191 HD2 0.07 -0.03 -0.03 -0.04 7.28 7.25 1xy3B1 PHE 191 HE2 -0.09 -0.04 -0.03 -0.04 7.38 7.18 1xy3B1 PHE 191 HZ -0.15 -0.04 -0.01 -0.04 7.32 7.07 1xy3B1 SER 192 H 0.22 0.15 0.19 -0.55 8.46 8.46 1xy3B1 SER 192 HA 0.09 0.15 0.44 -0.75 4.49 4.41 1xy3B1 SER 192 HB2 0.06 0.01 0.02 -0.04 3.95 4.00 1xy3B1 SER 192 HB3 0.08 0.09 0.10 -0.04 3.93 4.16 1xy3B1 GLY 193 H 0.10 0.14 0.02 -0.55 8.43 8.14 1xy3B1 GLY 193 HA2 0.05 0.18 0.33 -0.51 4.01 4.05 1xy3B1 GLY 193 HA3 0.03 0.09 0.37 -0.51 4.01 3.99 1xy3B1 LEU 194 H 0.00 0.26 0.10 -0.55 8.37 8.19 1xy3B1 LEU 194 HA -0.03 0.08 0.31 -0.75 4.35 3.96 1xy3B1 LEU 194 HB2 -0.02 0.02 0.13 -0.04 1.64 1.73 1xy3B1 LEU 194 HB3 -0.03 0.06 -0.07 -0.04 1.64 1.56 1xy3B1 LEU 194 HG -0.03 0.07 -0.06 -0.04 1.64 1.58 1xy3B1 LEU 194 HD13 -0.04 0.02 -0.05 -0.04 0.93 0.82 1xy3B1 LEU 194 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.69 1xy3B1 GLN 195 H -0.02 0.10 -0.23 -0.55 8.47 7.77 1xy3B1 GLN 195 HA -0.04 0.12 0.37 -0.75 4.36 4.06 1xy3B1 GLN 195 HB2 -0.02 0.00 0.07 -0.04 2.15 2.16 1xy3B1 GLN 195 HB3 -0.02 -0.00 -0.02 -0.04 2.02 1.94 1xy3B1 GLN 195 HG2 -0.04 0.02 0.00 -0.04 2.40 2.34 1xy3B1 GLN 195 HG3 -0.03 0.03 0.01 -0.04 2.39 2.36 1xy3B1 GLN 195 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.90 1xy3B1 GLN 195 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.59 1xy3B1 GLU 196 H -0.02 0.09 -0.16 -0.55 8.60 7.96 1xy3B1 GLU 196 HA -0.09 0.11 0.41 -0.75 4.29 3.97 1xy3B1 GLU 196 HB2 0.05 -0.02 0.13 -0.04 2.09 2.21 1xy3B1 GLU 196 HB3 0.06 -0.04 0.14 -0.04 1.99 2.10 1xy3B1 GLU 196 HG2 0.15 0.05 -0.10 -0.04 2.34 2.40 1xy3B1 GLU 196 HG3 0.09 0.05 0.07 -0.04 2.34 2.50 1xy3B1 VAL 197 H -0.13 0.35 -0.19 -0.55 8.24 7.71 1xy3B1 VAL 197 HA -0.60 0.05 0.39 -0.75 4.13 3.22 1xy3B1 VAL 197 HB -0.11 0.09 0.10 -0.04 2.12 2.17 1xy3B1 VAL 197 HG13 -0.09 0.00 -0.19 -0.04 0.97 0.66 1xy3B1 VAL 197 HG23 -0.19 -0.00 -0.04 -0.04 0.95 0.67 1xy3B1 ARG 198 H -0.09 0.56 -0.15 -0.55 8.46 8.23 1xy3B1 ARG 198 HA -0.03 -0.01 0.39 -0.75 4.34 3.92 1xy3B1 ARG 198 HB2 -0.06 0.12 0.21 -0.04 1.90 2.13 1xy3B1 ARG 198 HB3 -0.06 -0.01 -0.03 -0.04 1.80 1.67 1xy3B1 ARG 198 HG2 -0.03 -0.02 0.06 -0.04 1.67 1.64 1xy3B1 ARG 198 HG3 -0.04 -0.02 0.02 -0.04 1.67 1.59 1xy3B1 ARG 198 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 1xy3B1 ARG 198 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 1xy3B1 SER 199 H -0.17 0.31 -0.46 -0.55 8.46 7.60 1xy3B1 SER 199 HA -0.15 0.08 0.58 -0.75 4.49 4.25 1xy3B1 SER 199 HB2 -0.23 -0.05 0.13 -0.04 3.95 3.75 1xy3B1 SER 199 HB3 -0.17 0.02 0.11 -0.04 3.93 3.84 1xy3B1 HIS 200 H -0.19 0.42 -0.28 -0.55 8.41 7.82 1xy3B1 HIS 200 HA -0.18 0.20 0.95 -0.75 4.63 4.85 1xy3B1 HIS 200 HB2 -0.50 0.08 0.08 -0.04 3.26 2.89 1xy3B1 HIS 200 HB3 -0.48 -0.12 0.16 -0.04 3.20 2.72 1xy3B1 HIS 200 HD2 -0.38 0.06 -0.06 -0.04 6.97 6.55 1xy3B1 HIS 200 HE1 0.06 -0.01 -0.02 -0.04 7.75 7.74 1xy3B1 VAL 201 H -0.08 0.32 -0.27 -0.55 8.24 7.66 1xy3B1 VAL 201 HA 0.16 -0.03 0.37 -0.75 4.13 3.87 1xy3B1 VAL 201 HB -0.00 0.18 0.15 -0.04 2.12 2.40 1xy3B1 VAL 201 HG13 0.06 -0.02 -0.13 -0.04 0.97 0.84 1xy3B1 VAL 201 HG23 0.08 0.00 0.09 -0.04 0.95 1.08 1xy3B1 PRO 202 HA 0.04 0.02 0.39 -0.51 4.44 4.38 1xy3B1 PRO 202 HB2 -0.01 0.06 -0.04 -0.04 2.28 2.25 1xy3B1 PRO 202 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1xy3B1 PRO 202 HG2 -0.02 0.09 0.02 -0.04 2.03 2.08 1xy3B1 PRO 202 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1xy3B1 PRO 202 HD2 -0.06 0.16 -0.17 -0.04 3.68 3.57 1xy3B1 PRO 202 HD3 -0.01 0.13 0.06 -0.04 3.65 3.79 1xy3B1 LYS 203 H -0.21 0.62 -0.46 -0.55 8.42 7.82 1xy3B1 LYS 203 HA 0.06 0.09 0.67 -0.75 4.32 4.39 1xy3B1 LYS 203 HB2 -0.32 0.13 0.08 -0.04 1.87 1.71 1xy3B1 LYS 203 HB3 0.15 -0.06 0.11 -0.04 1.79 1.95 1xy3B1 LYS 203 HG2 0.03 -0.03 -0.06 -0.04 1.46 1.36 1xy3B1 LYS 203 HG3 -0.03 0.09 0.06 -0.04 1.46 1.54 1xy3B1 LYS 203 HD2 0.08 -0.02 0.05 -0.04 1.69 1.76 1xy3B1 LYS 203 HD3 0.10 -0.03 0.04 -0.04 1.68 1.76 1xy3B1 LYS 203 HE2 0.18 -0.02 0.03 -0.04 2.99 3.13 1xy3B1 LYS 203 HE3 0.09 0.00 0.02 -0.04 2.99 3.07 1xy3B1 PHE 204 H -0.21 0.58 -0.00 -0.55 8.34 8.16 1xy3B1 PHE 204 HA 0.34 0.09 0.49 -0.75 4.62 4.78 1xy3B1 PHE 204 HB2 0.02 0.10 0.20 -0.04 3.15 3.42 1xy3B1 PHE 204 HB3 0.08 -0.09 0.02 -0.04 3.06 3.03 1xy3B1 PHE 204 HD2 -0.32 0.02 0.04 -0.04 7.28 6.98 1xy3B1 PHE 204 HE2 -0.97 0.07 -0.10 -0.04 7.38 6.34 1xy3B1 PHE 204 HZ -0.54 0.01 -0.07 -0.04 7.32 6.67 1xy3B1 ASP 205 H 0.26 0.26 -0.01 -0.55 8.40 8.36 1xy3B1 ASP 205 HA 0.33 0.06 0.48 -0.75 4.63 4.76 1xy3B1 ASP 205 HB2 0.17 0.06 0.09 -0.04 2.71 2.99 1xy3B1 ASP 205 HB3 0.21 0.05 -0.02 -0.04 2.70 2.89 1xy3B1 ALA 206 H 0.21 0.22 -0.32 -0.55 8.40 7.97 1xy3B1 ALA 206 HA 0.16 0.06 0.49 -0.75 4.34 4.30 1xy3B1 ALA 206 HB3 0.10 0.04 0.11 -0.04 1.41 1.63 1xy3B1 THR 207 H 0.29 0.61 -0.08 -0.55 8.28 8.55 1xy3B1 THR 207 HA -0.04 0.05 0.40 -0.75 4.39 4.05 1xy3B1 THR 207 HB 0.65 0.05 0.14 -0.04 4.32 5.11 1xy3B1 THR 207 HG23 -0.55 -0.02 -0.06 -0.04 1.22 0.55 1xy3B1 TRP 208 H 0.54 0.36 -0.39 -0.55 7.97 7.93 1xy3B1 TRP 208 HA 0.19 0.03 0.41 -0.75 4.62 4.49 1xy3B1 TRP 208 HB2 0.53 -0.00 0.11 -0.04 3.23 3.82 1xy3B1 TRP 208 HB3 0.26 0.10 0.18 -0.04 3.23 3.72 1xy3B1 TRP 208 HD1 0.52 0.00 -0.02 -0.04 7.22 7.69 1xy3B1 TRP 208 HE1 0.15 0.03 0.00 -0.04 10.20 10.34 1xy3B1 TRP 208 HE3 0.11 0.16 0.04 -0.04 7.59 7.86 1xy3B1 TRP 208 HZ2 0.06 0.01 -0.07 -0.04 7.44 7.40 1xy3B1 TRP 208 HZ3 0.07 0.01 -0.00 -0.04 7.13 7.16 1xy3B1 TRP 208 HH2 0.05 0.00 -0.03 -0.04 7.19 7.17 1xy3B1 ALA 209 H 0.29 0.48 -0.11 -0.55 8.40 8.52 1xy3B1 ALA 209 HA -0.80 -0.00 0.42 -0.75 4.34 3.21 1xy3B1 ALA 209 HB3 0.06 0.04 0.14 -0.04 1.41 1.61 1xy3B1 THR 210 H -0.12 0.56 -0.24 -0.55 8.28 7.93 1xy3B1 THR 210 HA -0.15 0.00 0.40 -0.75 4.39 3.89 1xy3B1 THR 210 HB -0.19 0.10 0.15 -0.04 4.32 4.34 1xy3B1 THR 210 HG23 -0.17 -0.01 -0.18 -0.04 1.22 0.82 1xy3B1 ALA 211 H -0.46 0.63 -0.11 -0.55 8.40 7.91 1xy3B1 ALA 211 HA -0.36 0.00 0.37 -0.75 4.34 3.60 1xy3B1 ALA 211 HB3 -0.93 0.02 0.07 -0.04 1.41 0.53 1xy3B1 ARG 212 H -0.50 0.50 -0.31 -0.55 8.46 7.60 1xy3B1 ARG 212 HA -0.20 -0.00 0.42 -0.75 4.34 3.80 1xy3B1 ARG 212 HB2 -0.85 0.05 0.10 -0.04 1.90 1.17 1xy3B1 ARG 212 HB3 -0.57 0.13 0.17 -0.04 1.80 1.48 1xy3B1 ARG 212 HG2 -0.22 -0.01 -0.18 -0.04 1.67 1.22 1xy3B1 ARG 212 HG3 -0.18 -0.05 0.01 -0.04 1.67 1.40 1xy3B1 ARG 212 HD2 -0.65 0.01 -0.03 -0.04 3.22 2.51 1xy3B1 ARG 212 HD3 -0.37 0.01 -0.02 -0.04 3.22 2.79 1xy3B1 GLU 213 H -0.25 0.66 0.01 -0.55 8.60 8.47 1xy3B1 GLU 213 HA -0.10 -0.01 0.43 -0.75 4.29 3.86 1xy3B1 GLU 213 HB2 -0.10 -0.03 0.11 -0.04 2.09 2.02 1xy3B1 GLU 213 HB3 -0.14 0.19 0.20 -0.04 1.99 2.19 1xy3B1 GLU 213 HG2 -0.08 0.03 -0.43 -0.04 2.34 1.82 1xy3B1 GLU 213 HG3 -0.06 -0.05 -0.03 -0.04 2.34 2.16 1xy3B1 VAL 214 H -0.13 0.63 -0.20 -0.55 8.24 7.98 1xy3B1 VAL 214 HA -0.06 0.00 0.40 -0.75 4.13 3.73 1xy3B1 VAL 214 HB -0.11 0.14 0.10 -0.04 2.12 2.21 1xy3B1 VAL 214 HG13 -0.05 0.00 -0.14 -0.04 0.97 0.74 1xy3B1 VAL 214 HG23 -0.09 -0.00 -0.03 -0.04 0.95 0.78 1xy3B1 THR 215 H -0.05 0.47 -0.22 -0.55 8.28 7.92 1xy3B1 THR 215 HA 0.02 -0.02 0.37 -0.75 4.39 4.01 1xy3B1 THR 215 HB -0.01 0.12 0.15 -0.04 4.32 4.54 1xy3B1 THR 215 HG23 0.06 -0.03 -0.13 -0.04 1.22 1.08 1xy3B1 LEU 216 H -0.03 0.54 -0.10 -0.55 8.37 8.23 1xy3B1 LEU 216 HA 0.03 0.02 0.39 -0.75 4.35 4.02 1xy3B1 LEU 216 HB2 -0.04 0.13 0.16 -0.04 1.64 1.85 1xy3B1 LEU 216 HB3 -0.00 -0.01 -0.06 -0.04 1.64 1.54 1xy3B1 LEU 216 HG -0.01 -0.01 0.00 -0.04 1.64 1.58 1xy3B1 LEU 216 HD13 -0.05 0.00 -0.06 -0.04 0.93 0.78 1xy3B1 LEU 216 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.76 1xy3B1 LYS 217 H -0.01 0.58 -0.12 -0.55 8.42 8.32 1xy3B1 LYS 217 HA 0.01 0.02 0.43 -0.75 4.32 4.03 1xy3B1 LYS 217 HB2 -0.02 0.10 0.14 -0.04 1.87 2.04 1xy3B1 LYS 217 HB3 -0.02 0.00 0.13 -0.04 1.79 1.86 1xy3B1 LYS 217 HG2 -0.01 -0.02 -0.16 -0.04 1.46 1.22 1xy3B1 LYS 217 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 1xy3B1 LYS 217 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.59 1xy3B1 LYS 217 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.59 1xy3B1 LYS 217 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1xy3B1 LYS 217 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.86 1xy3B1 THR 218 H -0.00 0.65 -0.01 -0.55 8.28 8.36 1xy3B1 THR 218 HA -0.01 -0.04 0.34 -0.75 4.39 3.93 1xy3B1 THR 218 HB -0.01 0.07 0.11 -0.04 4.32 4.46 1xy3B1 THR 218 HG23 -0.03 -0.03 -0.12 -0.04 1.22 1.00 1xy3B1 PHE 219 H 0.15 0.51 -0.29 -0.55 8.34 8.15 1xy3B1 PHE 219 HA -0.05 -0.04 0.36 -0.75 4.62 4.13 1xy3B1 PHE 219 HB2 -0.04 -0.04 0.07 -0.04 3.15 3.09 1xy3B1 PHE 219 HB3 -0.03 0.12 0.12 -0.04 3.06 3.23 1xy3B1 PHE 219 HD2 -0.04 -0.01 -0.12 -0.04 7.28 7.07 1xy3B1 PHE 219 HE2 -0.05 -0.06 -0.24 -0.04 7.38 7.00 1xy3B1 PHE 219 HZ -0.06 0.22 -0.12 -0.04 7.32 7.32 1xy3B1 ALA 220 H 0.12 0.45 -0.14 -0.55 8.40 8.28 1xy3B1 ALA 220 HA -0.14 0.01 0.43 -0.75 4.34 3.89 1xy3B1 ALA 220 HB3 0.04 -0.02 0.12 -0.04 1.41 1.51 1xy3B1 GLU 221 H -0.03 0.54 -0.07 -0.55 8.60 8.49 1xy3B1 GLU 221 HA -0.04 0.13 0.80 -0.75 4.29 4.42 1xy3B1 GLU 221 HB2 -0.02 0.03 0.02 -0.04 2.09 2.08 1xy3B1 GLU 221 HB3 -0.02 -0.09 0.01 -0.04 1.99 1.85 1xy3B1 GLU 221 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.23 1xy3B1 GLU 221 HG3 -0.01 -0.01 -0.10 -0.04 2.34 2.18 1xy3B1 ASP 222 H -0.07 0.61 0.01 -0.55 8.40 8.41 1xy3B1 ASP 222 HA -0.03 -0.06 0.53 -0.75 4.63 4.31 1xy3B1 ASP 222 HB2 -0.04 0.07 0.16 -0.04 2.71 2.86 1xy3B1 ASP 222 HB3 -0.07 0.02 0.12 -0.04 2.70 2.73 1xy3B1 ASN 223 H -0.02 0.10 0.10 -0.55 8.53 8.17 1xy3B1 ASN 223 HA -0.04 0.50 0.90 -0.75 4.76 5.37 1xy3B1 ASN 223 HB2 -0.00 0.10 0.06 -0.04 2.88 3.00 1xy3B1 ASN 223 HB3 0.02 -0.09 0.23 -0.04 2.79 2.92 1xy3B1 ASN 223 HD21 0.06 -0.06 0.00 -0.04 7.03 6.99 1xy3B1 ASN 223 HD22 0.03 0.03 0.03 -0.04 7.74 7.79 1xy3B1 SER 224 H -0.04 0.36 -0.11 -0.55 8.46 8.12 1xy3B1 SER 224 HA 0.01 0.22 0.98 -0.75 4.49 4.96 1xy3B1 SER 224 HB2 -0.02 0.05 -0.10 -0.04 3.95 3.83 1xy3B1 SER 224 HB3 -0.04 0.04 -0.04 -0.04 3.93 3.85 1xy3B1 ALA 225 H -0.06 0.18 0.10 -0.55 8.40 8.07 1xy3B1 ALA 225 HA -0.04 0.53 0.71 -0.75 4.34 4.79 1xy3B1 ALA 225 HB3 -0.43 -0.03 0.03 -0.04 1.41 0.93 1xy3B1 SER 226 H -0.05 0.12 -0.55 -0.55 8.46 7.43 1xy3B1 SER 226 HA -0.02 0.16 0.71 -0.75 4.49 4.59 1xy3B1 SER 226 HB2 -0.08 0.11 -0.26 -0.04 3.95 3.68 1xy3B1 SER 226 HB3 -0.05 -0.18 0.10 -0.04 3.93 3.76 1xy3B1 VAL 227 H -0.10 0.26 0.09 -0.55 8.24 7.93 1xy3B1 VAL 227 HA -0.04 0.17 0.39 -0.75 4.13 3.90 1xy3B1 VAL 227 HB -0.10 -0.04 0.09 -0.04 2.12 2.03 1xy3B1 VAL 227 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.76 1xy3B1 VAL 227 HG23 -0.08 0.04 -0.02 -0.04 0.95 0.85 1xy3B1 GLN 228 H -0.05 0.07 -0.17 -0.55 8.47 7.77 1xy3B1 GLN 228 HA -0.01 0.13 0.30 -0.75 4.36 4.02 1xy3B1 GLN 228 HB2 -0.03 -0.07 0.06 -0.04 2.15 2.07 1xy3B1 GLN 228 HB3 -0.02 0.08 -0.07 -0.04 2.02 1.96 1xy3B1 GLN 228 HG2 -0.01 0.07 0.02 -0.04 2.40 2.44 1xy3B1 GLN 228 HG3 -0.01 0.04 0.01 -0.04 2.39 2.39 1xy3B1 GLN 228 HE21 -0.03 0.01 0.03 -0.04 6.97 6.94 1xy3B1 GLN 228 HE22 -0.01 0.05 0.03 -0.04 7.69 7.72 1xy3B1 ALA 229 H -0.03 0.04 -0.30 -0.55 8.40 7.56 1xy3B1 ALA 229 HA -0.02 0.07 0.39 -0.75 4.34 4.03 1xy3B1 ALA 229 HB3 -0.04 0.04 0.05 -0.04 1.41 1.42 1xy3B1 THR 230 H -0.03 0.38 -0.30 -0.55 8.28 7.78 1xy3B1 THR 230 HA -0.02 0.06 0.41 -0.75 4.39 4.09 1xy3B1 THR 230 HB -0.02 0.07 0.12 -0.04 4.32 4.44 1xy3B1 THR 230 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.02 1xy3B1 MET 231 H -0.06 0.57 -0.08 -0.55 8.47 8.35 1xy3B1 MET 231 HA -0.37 0.04 0.39 -0.75 4.52 3.83 1xy3B1 MET 231 HB2 -0.27 -0.04 -0.03 -0.04 2.15 1.76 1xy3B1 MET 231 HB3 -0.22 -0.00 0.02 -0.04 2.03 1.79 1xy3B1 MET 231 HG2 -0.04 0.25 0.21 -0.04 2.63 3.01 1xy3B1 MET 231 HG3 -0.00 0.03 -0.05 -0.04 2.56 2.49 1xy3B1 MET 231 HE3 0.08 0.01 -0.35 -0.04 2.10 1.80 1xy3B1 TYR 232 H 0.08 0.41 -0.36 -0.55 8.29 7.87 1xy3B1 TYR 232 HA -0.04 0.02 0.42 -0.75 4.56 4.21 1xy3B1 TYR 232 HB2 -0.03 0.04 0.08 -0.04 3.06 3.10 1xy3B1 TYR 232 HB3 -0.04 0.12 0.11 -0.04 2.98 3.13 1xy3B1 TYR 232 HD2 -0.02 0.02 -0.11 -0.04 7.15 7.00 1xy3B1 TYR 232 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 1xy3B1 LYS 233 H 0.06 0.43 -0.22 -0.55 8.42 8.14 1xy3B1 LYS 233 HA -0.01 -0.01 0.35 -0.75 4.32 3.90 1xy3B1 LYS 233 HB2 -0.02 0.24 0.17 -0.04 1.87 2.22 1xy3B1 LYS 233 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.68 1xy3B1 LYS 233 HG2 0.06 -0.06 0.04 -0.04 1.46 1.45 1xy3B1 LYS 233 HG3 0.06 0.24 0.10 -0.04 1.46 1.82 1xy3B1 LYS 233 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.66 1xy3B1 LYS 233 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1xy3B1 LYS 233 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 1xy3B1 LYS 233 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.91 1xy3B1 MET 234 H -0.14 0.36 -0.32 -0.55 8.47 7.83 1xy3B1 MET 234 HA -0.08 0.03 0.34 -0.75 4.52 4.06 1xy3B1 MET 234 HB2 -0.50 0.11 0.06 -0.04 2.15 1.77 1xy3B1 MET 234 HB3 -0.08 -0.05 -0.09 -0.04 2.03 1.77 1xy3B1 MET 234 HG2 -0.10 -0.01 -0.04 -0.04 2.63 2.45 1xy3B1 MET 234 HG3 -0.20 0.27 0.02 -0.04 2.56 2.61 1xy3B1 MET 234 HE3 0.01 -0.00 -0.11 -0.04 2.10 1.96 1xy3B1 ALA 235 H -0.13 0.48 -0.16 -0.55 8.40 8.05 1xy3B1 ALA 235 HA 0.06 -0.01 0.37 -0.75 4.34 4.01 1xy3B1 ALA 235 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 1xy3B1 GLU 236 H -0.26 0.58 -0.18 -0.55 8.60 8.19 1xy3B1 GLU 236 HA -0.19 0.00 0.30 -0.75 4.29 3.65 1xy3B1 GLU 236 HB2 -0.15 0.17 0.17 -0.04 2.09 2.23 1xy3B1 GLU 236 HB3 -0.10 -0.03 -0.05 -0.04 1.99 1.77 1xy3B1 GLU 236 HG2 -0.28 -0.04 0.01 -0.04 2.34 1.99 1xy3B1 GLU 236 HG3 -0.70 0.10 -0.01 -0.04 2.34 1.69 1xy3B1 GLN 237 H -0.09 0.48 -0.13 -0.55 8.47 8.18 1xy3B1 GLN 237 HA -0.07 -0.00 0.34 -0.75 4.36 3.87 1xy3B1 GLN 237 HB2 -0.07 0.14 0.12 -0.04 2.15 2.30 1xy3B1 GLN 237 HB3 -0.07 -0.04 -0.03 -0.04 2.02 1.83 1xy3B1 GLN 237 HG2 -0.05 -0.04 0.02 -0.04 2.40 2.29 1xy3B1 GLN 237 HG3 -0.05 -0.00 0.06 -0.04 2.39 2.35 1xy3B1 GLN 237 HE21 -0.04 -0.07 -0.11 -0.04 6.97 6.71 1xy3B1 GLN 237 HE22 -0.05 0.27 -0.06 -0.04 7.69 7.81 1xy3B1 ILE 238 H -0.10 0.48 -0.25 -0.55 8.25 7.83 1xy3B1 ILE 238 HA -0.18 -0.01 0.37 -0.75 4.18 3.61 1xy3B1 ILE 238 HB -0.11 0.11 0.11 -0.04 1.89 1.96 1xy3B1 ILE 238 HG12 -0.19 -0.06 -0.05 -0.04 1.49 1.15 1xy3B1 ILE 238 HG13 -0.07 0.33 0.03 -0.04 1.21 1.46 1xy3B1 ILE 238 HG23 -0.35 -0.02 -0.15 -0.04 0.93 0.37 1xy3B1 ILE 238 HD13 -0.21 -0.01 -0.03 -0.04 0.88 0.58 1xy3B1 LEU 239 H -0.11 0.65 -0.09 -0.55 8.37 8.27 1xy3B1 LEU 239 HA -0.12 0.06 0.38 -0.75 4.35 3.91 1xy3B1 LEU 239 HB2 -0.10 0.12 0.09 -0.04 1.64 1.70 1xy3B1 LEU 239 HB3 -0.07 -0.05 -0.07 -0.04 1.64 1.41 1xy3B1 LEU 239 HG -0.09 0.04 -0.09 -0.04 1.64 1.47 1xy3B1 LEU 239 HD13 -0.07 -0.01 -0.30 -0.04 0.93 0.51 1xy3B1 LEU 239 HD23 -0.08 -0.01 -0.26 -0.04 0.89 0.50 1xy3B1 ALA 240 H -0.09 0.47 -0.28 -0.55 8.40 7.96 1xy3B1 ALA 240 HA -0.05 0.03 0.44 -0.75 4.34 4.00 1xy3B1 ALA 240 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.35 1xy3B1 ARG 241 H -0.09 0.37 -0.31 -0.55 8.46 7.87 1xy3B1 ARG 241 HA -0.05 0.11 0.76 -0.75 4.34 4.41 1xy3B1 ARG 241 HB2 -0.11 0.07 0.08 -0.04 1.90 1.89 1xy3B1 ARG 241 HB3 -0.07 -0.10 0.09 -0.04 1.80 1.67 1xy3B1 ARG 241 HG2 -0.05 -0.03 -0.11 -0.04 1.67 1.43 1xy3B1 ARG 241 HG3 -0.08 0.20 -0.01 -0.04 1.67 1.74 1xy3B1 ARG 241 HD2 -0.07 -0.04 -0.01 -0.04 3.22 3.06 1xy3B1 ARG 241 HD3 -0.05 -0.03 -0.01 -0.04 3.22 3.09 1xy3B1 GLN 242 H -0.10 0.41 -0.33 -0.55 8.47 7.90 1xy3B1 GLN 242 HA -0.03 0.05 0.81 -0.75 4.36 4.43 1xy3B1 GLN 242 HB2 -0.15 0.03 -0.15 -0.04 2.15 1.84 1xy3B1 GLN 242 HB3 -0.23 0.07 0.10 -0.04 2.02 1.92 1xy3B1 GLN 242 HG2 -0.08 0.00 -0.01 -0.04 2.40 2.27 1xy3B1 GLN 242 HG3 -0.19 -0.11 -0.14 -0.04 2.39 1.91 1xy3B1 GLN 242 HE21 0.10 -0.01 0.08 -0.04 6.97 7.10 1xy3B1 GLN 242 HE22 0.11 0.02 0.06 -0.04 7.69 7.84 1xy3B1 GLN 243 H -0.00 0.14 0.08 -0.55 8.47 8.14 1xy3B1 GLN 243 HA -0.03 0.26 0.55 -0.75 4.36 4.40 1xy3B1 GLN 243 HB2 0.01 0.03 0.10 -0.04 2.15 2.24 1xy3B1 GLN 243 HB3 0.03 -0.05 0.04 -0.04 2.02 2.00 1xy3B1 GLN 243 HG2 0.02 -0.04 0.01 -0.04 2.40 2.35 1xy3B1 GLN 243 HG3 0.01 0.01 0.06 -0.04 2.39 2.42 1xy3B1 GLN 243 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.94 1xy3B1 GLN 243 HE22 -0.01 -0.01 0.07 -0.04 7.69 7.71 1xy3B1 LEU 244 H 0.05 0.03 -0.12 -0.55 8.37 7.79 1xy3B1 LEU 244 HA 0.07 0.12 0.42 -0.75 4.35 4.21 1xy3B1 LEU 244 HB2 0.24 -0.03 0.09 -0.04 1.64 1.90 1xy3B1 LEU 244 HB3 0.61 -0.02 0.05 -0.04 1.64 2.24 1xy3B1 LEU 244 HG 0.12 -0.00 0.07 -0.04 1.64 1.79 1xy3B1 LEU 244 HD13 0.06 0.01 -0.03 -0.04 0.93 0.93 1xy3B1 LEU 244 HD23 -0.30 -0.00 0.02 -0.04 0.89 0.57 1xy3B1 ILE 245 H -0.11 0.31 -0.77 -0.55 8.25 7.13 1xy3B1 ILE 245 HA -0.26 0.05 0.73 -0.75 4.18 3.94 1xy3B1 ILE 245 HB -0.22 0.28 0.04 -0.04 1.89 1.95 1xy3B1 ILE 245 HG12 -0.74 -0.13 -0.22 -0.04 1.49 0.35 1xy3B1 ILE 245 HG13 -0.52 0.03 -0.11 -0.04 1.21 0.57 1xy3B1 ILE 245 HG23 -0.15 -0.02 -0.31 -0.04 0.93 0.40 1xy3B1 ILE 245 HD13 -0.85 -0.02 -0.25 -0.04 0.88 -0.28 1xy3B1 GLU 246 H -0.08 0.69 0.37 -0.55 8.60 9.03 1xy3B1 GLU 246 HA -0.04 0.14 0.76 -0.75 4.29 4.40 1xy3B1 GLU 246 HB2 -0.03 0.05 0.12 -0.04 2.09 2.20 1xy3B1 GLU 246 HB3 -0.02 -0.06 0.02 -0.04 1.99 1.89 1xy3B1 GLU 246 HG2 -0.02 0.03 -0.13 -0.04 2.34 2.18 1xy3B1 GLU 246 HG3 -0.02 0.04 -0.23 -0.04 2.34 2.09 1xy3B1 THR 247 H -0.04 0.20 0.30 -0.55 8.28 8.19 1xy3B1 THR 247 HA -0.03 0.34 0.93 -0.75 4.39 4.87 1xy3B1 THR 247 HB -0.00 0.04 -0.06 -0.04 4.32 4.25 1xy3B1 THR 247 HG23 -0.01 -0.03 -0.23 -0.04 1.22 0.92 1xy3B1 VAL 248 H 0.00 0.68 0.35 -0.55 8.24 8.72 1xy3B1 VAL 248 HA 0.05 0.27 1.18 -0.75 4.13 4.89 1xy3B1 VAL 248 HB 0.02 -0.03 0.17 -0.04 2.12 2.24 1xy3B1 VAL 248 HG13 0.09 -0.01 -0.14 -0.04 0.97 0.86 1xy3B1 VAL 248 HG23 -0.03 -0.00 -0.19 -0.04 0.95 0.69 1xy3B1 GLU 249 H -0.01 0.93 0.47 -0.55 8.60 9.44 1xy3B1 GLU 249 HA 0.05 0.36 1.33 -0.75 4.29 5.28 1xy3B1 GLU 249 HB2 -0.01 -0.05 -0.00 -0.04 2.09 1.99 1xy3B1 GLU 249 HB3 -0.04 -0.05 0.16 -0.04 1.99 2.02 1xy3B1 GLU 249 HG2 -0.00 0.00 -0.22 -0.04 2.34 2.08 1xy3B1 GLU 249 HG3 0.02 0.07 -0.01 -0.04 2.34 2.38 1xy3B1 TYR 250 H 0.16 0.60 0.43 -0.55 8.29 8.93 1xy3B1 TYR 250 HA 0.03 0.32 1.17 -0.75 4.56 5.32 1xy3B1 TYR 250 HB2 0.02 0.00 0.09 -0.04 3.06 3.12 1xy3B1 TYR 250 HB3 0.01 -0.02 -0.07 -0.04 2.98 2.87 1xy3B1 TYR 250 HD2 0.01 -0.01 -0.13 -0.04 7.15 6.97 1xy3B1 TYR 250 HE2 -0.01 -0.01 -0.15 -0.04 6.85 6.64 1xy3B1 SER 251 H 0.10 0.42 0.25 -0.55 8.46 8.68 1xy3B1 SER 251 HA 0.06 0.22 0.94 -0.75 4.49 4.95 1xy3B1 SER 251 HB2 0.02 -0.02 -0.11 -0.04 3.95 3.81 1xy3B1 SER 251 HB3 0.01 0.02 0.17 -0.04 3.93 4.09 1xy3B1 LEU 252 H 0.04 0.61 0.24 -0.55 8.37 8.72 1xy3B1 LEU 252 HA 0.02 0.43 1.17 -0.75 4.35 5.21 1xy3B1 LEU 252 HB2 0.00 -0.10 0.11 -0.04 1.64 1.61 1xy3B1 LEU 252 HB3 -0.01 0.06 -0.07 -0.04 1.64 1.58 1xy3B1 LEU 252 HG 0.06 -0.01 -0.10 -0.04 1.64 1.55 1xy3B1 LEU 252 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.77 1xy3B1 LEU 252 HD23 0.14 0.02 -0.25 -0.04 0.89 0.76 1xy3B1 PRO 253 HA -0.02 0.23 0.77 -0.51 4.44 4.91 1xy3B1 PRO 253 HB2 -0.03 -0.05 0.20 -0.04 2.28 2.36 1xy3B1 PRO 253 HB3 -0.02 0.06 0.05 -0.04 2.02 2.07 1xy3B1 PRO 253 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 1xy3B1 PRO 253 HG3 -0.01 0.01 -0.05 -0.04 2.03 1.95 1xy3B1 PRO 253 HD2 -0.01 0.28 0.43 -0.04 3.68 4.33 1xy3B1 PRO 253 HD3 0.00 0.37 0.13 -0.04 3.65 4.11 1xy3B1 ASN 254 H -0.06 0.45 0.19 -0.55 8.53 8.57 1xy3B1 ASN 254 HA -0.12 0.15 0.57 -0.75 4.76 4.62 1xy3B1 ASN 254 HB2 -0.10 -0.04 0.07 -0.04 2.88 2.77 1xy3B1 ASN 254 HB3 -0.20 -0.22 0.22 -0.04 2.79 2.55 1xy3B1 ASN 254 HD21 -0.12 0.03 -0.04 -0.04 7.03 6.87 1xy3B1 ASN 254 HD22 -0.12 -0.09 -0.02 -0.04 7.74 7.48 1xy3B1 LYS 255 H -0.10 0.55 0.35 -0.55 8.42 8.66 1xy3B1 LYS 255 HA -0.12 0.11 0.70 -0.75 4.32 4.26 1xy3B1 LYS 255 HB2 0.06 -0.07 -0.01 -0.04 1.87 1.82 1xy3B1 LYS 255 HB3 0.04 0.04 -0.02 -0.04 1.79 1.81 1xy3B1 LYS 255 HG2 -0.02 0.03 -0.05 -0.04 1.46 1.38 1xy3B1 LYS 255 HG3 -0.04 0.10 -0.09 -0.04 1.46 1.38 1xy3B1 LYS 255 HD2 -0.02 -0.08 -0.11 -0.04 1.69 1.44 1xy3B1 LYS 255 HD3 0.02 -0.03 -0.21 -0.04 1.68 1.41 1xy3B1 LYS 255 HE2 0.03 -0.01 -0.11 -0.04 2.99 2.86 1xy3B1 LYS 255 HE3 0.01 0.05 -0.07 -0.04 2.99 2.93 1xy3B1 HIS 256 H -0.03 0.25 0.20 -0.55 8.41 8.28 1xy3B1 HIS 256 HA 0.19 0.16 0.81 -0.75 4.63 5.03 1xy3B1 HIS 256 HB2 -0.14 0.02 0.03 -0.04 3.26 3.13 1xy3B1 HIS 256 HB3 0.28 -0.02 -0.04 -0.04 3.20 3.38 1xy3B1 HIS 256 HD2 -0.02 0.29 0.16 -0.04 6.97 7.36 1xy3B1 HIS 256 HE1 -0.02 -0.05 -0.02 -0.04 7.75 7.62 1xy3B1 TYR 257 H 0.43 0.24 0.10 -0.55 8.29 8.51 1xy3B1 TYR 257 HA 0.09 0.14 0.77 -0.75 4.56 4.81 1xy3B1 TYR 257 HB2 0.00 -0.02 0.07 -0.04 3.06 3.07 1xy3B1 TYR 257 HB3 0.06 0.01 -0.14 -0.04 2.98 2.88 1xy3B1 TYR 257 HD2 0.00 -0.02 -0.38 -0.04 7.15 6.71 1xy3B1 TYR 257 HE2 -0.02 0.02 -0.16 -0.04 6.85 6.65 1xy3B1 PHE 258 H 0.24 0.62 0.12 -0.55 8.34 8.77 1xy3B1 PHE 258 HA 0.21 0.08 0.75 -0.75 4.62 4.91 1xy3B1 PHE 258 HB2 0.08 0.12 0.14 -0.04 3.15 3.45 1xy3B1 PHE 258 HB3 0.08 0.09 0.04 -0.04 3.06 3.23 1xy3B1 PHE 258 HD2 0.09 -0.01 -0.26 -0.04 7.28 7.05 1xy3B1 PHE 258 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.26 1xy3B1 PHE 258 HZ -0.10 -0.01 -0.04 -0.04 7.32 7.13 1xy3B1 GLU 259 H 0.17 0.09 0.22 -0.55 8.60 8.53 1xy3B1 GLU 259 HA -0.30 0.15 0.56 -0.75 4.29 3.94 1xy3B1 GLU 259 HB2 0.03 -0.03 0.20 -0.04 2.09 2.25 1xy3B1 GLU 259 HB3 -0.05 -0.03 -0.01 -0.04 1.99 1.85 1xy3B1 GLU 259 HG2 -0.25 0.11 0.08 -0.04 2.34 2.24 1xy3B1 GLU 259 HG3 0.23 0.05 0.09 -0.04 2.34 2.66 1xy3B1 ILE 260 H -0.19 0.37 0.22 -0.55 8.25 8.10 1xy3B1 ILE 260 HA 0.06 0.17 0.96 -0.75 4.18 4.62 1xy3B1 ILE 260 HB -0.02 0.03 0.15 -0.04 1.89 2.01 1xy3B1 ILE 260 HG12 0.08 0.01 -0.27 -0.04 1.49 1.28 1xy3B1 ILE 260 HG13 0.01 0.13 -0.06 -0.04 1.21 1.24 1xy3B1 ILE 260 HG23 0.10 -0.00 -0.19 -0.04 0.93 0.79 1xy3B1 ILE 260 HD13 0.07 -0.00 -0.25 -0.04 0.88 0.65 1xy3B1 ASP 261 H 0.08 0.22 0.04 -0.55 8.40 8.19 1xy3B1 ASP 261 HA 0.03 -0.04 0.47 -0.75 4.63 4.34 1xy3B1 ASP 261 HB2 0.06 0.03 0.08 -0.04 2.71 2.84 1xy3B1 ASP 261 HB3 0.14 0.06 0.17 -0.04 2.70 3.03 1xy3B1 LEU 262 H -0.04 0.14 0.24 -0.55 8.37 8.17 1xy3B1 LEU 262 HA -0.29 0.21 0.85 -0.75 4.35 4.36 1xy3B1 LEU 262 HB2 -0.15 0.04 -0.03 -0.04 1.64 1.46 1xy3B1 LEU 262 HB3 -0.35 -0.01 0.11 -0.04 1.64 1.35 1xy3B1 LEU 262 HG -0.03 0.17 -0.25 -0.04 1.64 1.50 1xy3B1 LEU 262 HD13 -0.08 -0.00 -0.03 -0.04 0.93 0.77 1xy3B1 LEU 262 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 1xy3B1 SER 263 H -0.04 -0.01 0.02 -0.55 8.46 7.88 1xy3B1 SER 263 HA -0.10 0.14 0.20 -0.75 4.49 3.97 1xy3B1 SER 263 HB2 0.00 0.02 -0.04 -0.04 3.95 3.90 1xy3B1 SER 263 HB3 -0.00 -0.00 0.06 -0.04 3.93 3.94 1xy3B1 TRP 264 H 0.10 0.10 -0.47 -0.55 7.97 7.16 1xy3B1 TRP 264 HA 0.02 0.03 0.31 -0.75 4.62 4.23 1xy3B1 TRP 264 HB2 0.03 0.01 0.08 -0.04 3.23 3.31 1xy3B1 TRP 264 HB3 0.02 -0.02 0.03 -0.04 3.23 3.23 1xy3B1 TRP 264 HD1 0.02 -0.03 -0.10 -0.04 7.22 7.07 1xy3B1 TRP 264 HE1 0.01 0.13 0.08 -0.04 10.20 10.38 1xy3B1 TRP 264 HE3 0.09 -0.03 -0.27 -0.04 7.59 7.33 1xy3B1 TRP 264 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.36 1xy3B1 TRP 264 HZ3 0.15 -0.02 -0.05 -0.04 7.13 7.17 1xy3B1 TRP 264 HH2 -0.02 -0.00 -0.03 -0.04 7.19 7.10 1xy3B1 HIS 265 H -0.63 0.63 -0.66 -0.55 8.41 7.20 1xy3B1 HIS 265 HA -0.23 0.13 0.97 -0.75 4.63 4.75 1xy3B1 HIS 265 HB2 -2.11 -0.03 -0.03 -0.04 3.26 1.05 1xy3B1 HIS 265 HB3 -0.95 0.12 0.20 -0.04 3.20 2.52 1xy3B1 HIS 265 HD2 -0.23 -0.01 -0.07 -0.04 6.97 6.61 1xy3B1 HIS 265 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 1xy3B1 LYS 266 H -0.22 0.20 0.06 -0.55 8.42 7.90 1xy3B1 LYS 266 HA -0.14 0.01 0.32 -0.75 4.32 3.75 1xy3B1 LYS 266 HB2 -0.23 0.14 -0.05 -0.04 1.87 1.69 1xy3B1 LYS 266 HB3 -0.14 0.00 0.17 -0.04 1.79 1.77 1xy3B1 LYS 266 HG2 -0.23 0.01 0.04 -0.04 1.46 1.24 1xy3B1 LYS 266 HG3 -0.69 -0.07 -0.11 -0.04 1.46 0.55 1xy3B1 LYS 266 HD2 -0.28 0.02 -0.07 -0.04 1.69 1.32 1xy3B1 LYS 266 HD3 -0.13 0.01 -0.00 -0.04 1.68 1.51 1xy3B1 LYS 266 HE2 -0.10 -0.00 0.00 -0.04 2.99 2.85 1xy3B1 LYS 266 HE3 -0.21 -0.01 -0.01 -0.04 2.99 2.72 1xy3B1 GLY 267 H -0.09 0.20 -0.25 -0.55 8.43 7.75 1xy3B1 GLY 267 HA2 -0.05 0.06 0.30 -0.51 4.01 3.81 1xy3B1 GLY 267 HA3 -0.04 -0.04 0.30 -0.51 4.01 3.72 1xy3B1 LEU 268 H -0.14 0.37 -0.39 -0.55 8.37 7.66 1xy3B1 LEU 268 HA -0.06 0.06 0.41 -0.75 4.35 4.00 1xy3B1 LEU 268 HB2 -0.13 0.35 0.06 -0.04 1.64 1.88 1xy3B1 LEU 268 HB3 -0.14 -0.20 -0.18 -0.04 1.64 1.09 1xy3B1 LEU 268 HG -0.07 -0.03 -0.08 -0.04 1.64 1.42 1xy3B1 LEU 268 HD13 -0.04 0.01 0.02 -0.04 0.93 0.88 1xy3B1 LEU 268 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.82 1xy3B1 GLN 269 H -0.04 0.21 0.20 -0.55 8.47 8.30 1xy3B1 GLN 269 HA -0.03 -0.02 0.77 -0.75 4.36 4.33 1xy3B1 GLN 269 HB2 -0.02 0.05 0.22 -0.04 2.15 2.36 1xy3B1 GLN 269 HB3 -0.01 -0.06 0.06 -0.04 2.02 1.96 1xy3B1 GLN 269 HG2 -0.02 0.21 0.07 -0.04 2.40 2.62 1xy3B1 GLN 269 HG3 -0.01 -0.00 0.05 -0.04 2.39 2.38 1xy3B1 GLN 269 HE21 -0.01 -0.09 -0.10 -0.04 6.97 6.73 1xy3B1 GLN 269 HE22 -0.03 0.28 -0.36 -0.04 7.69 7.54 1xy3B1 ASN 270 H -0.04 0.03 0.18 -0.55 8.53 8.15 1xy3B1 ASN 270 HA -0.05 0.40 0.59 -0.75 4.76 4.95 1xy3B1 ASN 270 HB2 -0.07 0.03 -0.20 -0.04 2.88 2.60 1xy3B1 ASN 270 HB3 -0.07 0.08 0.13 -0.04 2.79 2.89 1xy3B1 ASN 270 HD21 -0.16 0.36 0.36 -0.04 7.03 7.54 1xy3B1 ASN 270 HD22 -0.10 0.44 0.28 -0.04 7.74 8.32 1xy3B1 THR 271 H -0.02 0.07 0.05 -0.55 8.28 7.83 1xy3B1 THR 271 HA -0.05 0.30 1.00 -0.75 4.39 4.89 1xy3B1 THR 271 HB 0.01 0.01 0.10 -0.04 4.32 4.40 1xy3B1 THR 271 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.98 1xy3B1 GLY 272 H 0.04 0.17 0.15 -0.55 8.43 8.24 1xy3B1 GLY 272 HA2 0.09 0.11 0.38 -0.51 4.01 4.08 1xy3B1 GLY 272 HA3 0.05 -0.00 0.44 -0.51 4.01 3.99 1xy3B1 LYS 273 H 0.04 0.10 0.24 -0.55 8.42 8.26 1xy3B1 LYS 273 HA 0.06 0.13 0.45 -0.75 4.32 4.21 1xy3B1 LYS 273 HB2 0.03 -0.05 0.16 -0.04 1.87 1.96 1xy3B1 LYS 273 HB3 0.02 0.01 0.04 -0.04 1.79 1.82 1xy3B1 LYS 273 HG2 0.02 0.01 -0.01 -0.04 1.46 1.45 1xy3B1 LYS 273 HG3 0.04 0.05 0.12 -0.04 1.46 1.62 1xy3B1 LYS 273 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 1xy3B1 LYS 273 HD3 0.02 -0.03 0.03 -0.04 1.68 1.67 1xy3B1 LYS 273 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 1xy3B1 LYS 273 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1xy3B1 ASN 274 H 0.02 0.35 -0.20 -0.55 8.53 8.16 1xy3B1 ASN 274 HA 0.02 0.20 0.63 -0.75 4.76 4.86 1xy3B1 ASN 274 HB2 -0.00 -0.16 -0.25 -0.04 2.88 2.42 1xy3B1 ASN 274 HB3 -0.00 0.17 0.01 -0.04 2.79 2.92 1xy3B1 ASN 274 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.92 1xy3B1 ASN 274 HD22 0.01 0.08 -0.04 -0.04 7.74 7.76 1xy3B1 ALA 275 H 0.04 0.23 -0.86 -0.55 8.40 7.27 1xy3B1 ALA 275 HA -0.11 0.10 0.21 -0.75 4.34 3.78 1xy3B1 ALA 275 HB3 -0.11 -0.05 -0.07 -0.04 1.41 1.15 1xy3B1 GLU 276 H -0.06 -0.02 0.30 -0.55 8.60 8.27 1xy3B1 GLU 276 HA 0.18 0.20 0.87 -0.75 4.29 4.79 1xy3B1 GLU 276 HB2 0.02 -0.05 0.15 -0.04 2.09 2.18 1xy3B1 GLU 276 HB3 0.07 -0.04 -0.01 -0.04 1.99 1.97 1xy3B1 GLU 276 HG2 0.07 0.02 -0.07 -0.04 2.34 2.31 1xy3B1 GLU 276 HG3 0.04 0.23 -0.18 -0.04 2.34 2.38 1xy3B1 VAL 277 H -0.06 0.03 0.23 -0.55 8.24 7.89 1xy3B1 VAL 277 HA 0.17 0.21 1.04 -0.75 4.13 4.79 1xy3B1 VAL 277 HB -0.01 -0.03 0.17 -0.04 2.12 2.20 1xy3B1 VAL 277 HG13 0.06 0.02 -0.06 -0.04 0.97 0.95 1xy3B1 VAL 277 HG23 0.03 0.00 -0.03 -0.04 0.95 0.91 1xy3B1 PHE 278 H 0.40 0.21 0.15 -0.55 8.34 8.55 1xy3B1 PHE 278 HA 0.12 0.19 0.97 -0.75 4.62 5.15 1xy3B1 PHE 278 HB2 0.22 -0.03 -0.11 -0.04 3.15 3.19 1xy3B1 PHE 278 HB3 0.23 -0.01 -0.19 -0.04 3.06 3.04 1xy3B1 PHE 278 HD2 0.15 0.04 -0.50 -0.04 7.28 6.93 1xy3B1 PHE 278 HE2 0.09 0.06 -0.27 -0.04 7.38 7.21 1xy3B1 PHE 278 HZ 0.07 0.07 -0.14 -0.04 7.32 7.29 1xy3B1 ALA 279 H 0.28 0.67 0.16 -0.55 8.40 8.97 1xy3B1 ALA 279 HA 0.07 0.23 0.96 -0.75 4.34 4.85 1xy3B1 ALA 279 HB3 0.08 -0.00 0.00 -0.04 1.41 1.45 1xy3B1 PRO 280 HA -0.77 0.10 0.55 -0.51 4.44 3.81 1xy3B1 PRO 280 HB2 -0.23 -0.02 0.01 -0.04 2.28 2.00 1xy3B1 PRO 280 HB3 -0.66 0.06 -0.00 -0.04 2.02 1.37 1xy3B1 PRO 280 HG2 -0.05 0.03 0.04 -0.04 2.03 2.00 1xy3B1 PRO 280 HG3 -0.17 0.03 -0.02 -0.04 2.03 1.83 1xy3B1 PRO 280 HD2 -0.01 0.10 0.23 -0.04 3.68 3.97 1xy3B1 PRO 280 HD3 0.10 0.23 -0.16 -0.04 3.65 3.77 1xy3B1 GLN 281 H -0.39 0.71 0.36 -0.55 8.47 8.60 1xy3B1 GLN 281 HA -0.23 0.10 0.95 -0.75 4.36 4.44 1xy3B1 GLN 281 HB2 -0.29 -0.01 0.12 -0.04 2.15 1.93 1xy3B1 GLN 281 HB3 -0.33 0.07 0.02 -0.04 2.02 1.73 1xy3B1 GLN 281 HG2 -0.63 0.04 -0.03 -0.04 2.40 1.73 1xy3B1 GLN 281 HG3 -1.73 -0.08 -0.08 -0.04 2.39 0.45 1xy3B1 GLN 281 HE21 -0.09 -0.07 -0.08 -0.04 6.97 6.69 1xy3B1 GLN 281 HE22 -0.23 0.46 -0.16 -0.04 7.69 7.73 1xy3B1 SER 282 H -0.11 0.16 0.17 -0.55 8.46 8.12 1xy3B1 SER 282 HA -0.08 0.09 0.47 -0.75 4.49 4.22 1xy3B1 SER 282 HB2 -0.06 -0.01 0.11 -0.04 3.95 3.95 1xy3B1 SER 282 HB3 -0.04 -0.01 0.03 -0.04 3.93 3.86 1xy3B1 ASP 283 H -0.08 0.21 0.01 -0.55 8.40 8.00 1xy3B1 ASP 283 HA -0.01 0.12 0.34 -0.75 4.63 4.33 1xy3B1 ASP 283 HB2 -0.01 -0.05 0.06 -0.04 2.71 2.67 1xy3B1 ASP 283 HB3 -0.02 0.16 -0.03 -0.04 2.70 2.77 1xy3B1 PRO 284 HA 0.01 0.10 0.32 -0.51 4.44 4.36 1xy3B1 PRO 284 HB2 0.02 -0.01 0.11 -0.04 2.28 2.36 1xy3B1 PRO 284 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1xy3B1 PRO 284 HG2 -0.01 0.02 -0.02 -0.04 2.03 1.98 1xy3B1 PRO 284 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1xy3B1 PRO 284 HD2 -0.01 0.11 0.42 -0.04 3.68 4.16 1xy3B1 PRO 284 HD3 -0.00 0.08 -0.04 -0.04 3.65 3.65 1xy3B1 ASN 285 H 0.05 0.21 0.13 -0.55 8.53 8.37 1xy3B1 ASN 285 HA 0.33 0.10 0.67 -0.75 4.76 5.11 1xy3B1 ASN 285 HB2 -0.01 0.24 -0.09 -0.04 2.88 2.98 1xy3B1 ASN 285 HB3 0.04 0.10 -0.17 -0.04 2.79 2.71 1xy3B1 ASN 285 HD21 0.00 -0.07 -0.10 -0.04 7.03 6.82 1xy3B1 ASN 285 HD22 0.00 0.21 -0.36 -0.04 7.74 7.55 1xy3B1 GLY 286 H 0.39 0.23 0.20 -0.55 8.43 8.71 1xy3B1 GLY 286 HA2 0.06 0.05 0.51 -0.51 4.01 4.11 1xy3B1 GLY 286 HA3 0.07 0.00 0.37 -0.51 4.01 3.94 1xy3B1 LEU 287 H 0.00 0.20 0.19 -0.55 8.37 8.22 1xy3B1 LEU 287 HA -0.01 0.22 0.88 -0.75 4.35 4.69 1xy3B1 LEU 287 HB2 0.00 0.09 -0.11 -0.04 1.64 1.58 1xy3B1 LEU 287 HB3 0.00 -0.04 0.14 -0.04 1.64 1.70 1xy3B1 LEU 287 HG 0.00 -0.04 -0.26 -0.04 1.64 1.30 1xy3B1 LEU 287 HD13 -0.00 0.02 -0.23 -0.04 0.93 0.68 1xy3B1 LEU 287 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.78 1xy3B1 ILE 288 H -0.01 0.63 0.20 -0.55 8.25 8.53 1xy3B1 ILE 288 HA -0.00 0.16 1.05 -0.75 4.18 4.63 1xy3B1 ILE 288 HB -0.01 -0.00 0.12 -0.04 1.89 1.96 1xy3B1 ILE 288 HG12 -0.05 -0.07 -0.04 -0.04 1.49 1.28 1xy3B1 ILE 288 HG13 -0.03 0.04 -0.32 -0.04 1.21 0.86 1xy3B1 ILE 288 HG23 -0.01 -0.00 -0.11 -0.04 0.93 0.77 1xy3B1 ILE 288 HD13 -0.05 0.04 -0.07 -0.04 0.88 0.75 1xy3B1 LYS 289 H 0.01 0.16 0.19 -0.55 8.42 8.23 1xy3B1 LYS 289 HA 0.05 0.41 1.16 -0.75 4.32 5.18 1xy3B1 LYS 289 HB2 0.02 -0.03 0.06 -0.04 1.87 1.87 1xy3B1 LYS 289 HB3 0.03 -0.02 0.07 -0.04 1.79 1.82 1xy3B1 LYS 289 HG2 0.02 0.07 0.03 -0.04 1.46 1.55 1xy3B1 LYS 289 HG3 0.01 -0.09 -0.30 -0.04 1.46 1.04 1xy3B1 LYS 289 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1xy3B1 LYS 289 HD3 0.01 0.01 -0.06 -0.04 1.68 1.59 1xy3B1 LYS 289 HE2 0.00 -0.03 -0.14 -0.04 2.99 2.78 1xy3B1 LYS 289 HE3 -0.00 0.00 -0.08 -0.04 2.99 2.88 1xy3B1 CYS 290 H 0.07 0.36 0.27 -0.55 8.50 8.64 1xy3B1 CYS 290 HA 0.06 0.03 0.60 -0.75 4.58 4.51 1xy3B1 CYS 290 HB2 0.07 0.13 -0.39 -0.04 2.97 2.74 1xy3B1 CYS 290 HB3 0.12 -0.05 -0.02 -0.04 2.97 2.98 1xy3B1 THR 291 H 0.05 0.21 0.12 -0.55 8.28 8.11 1xy3B1 THR 291 HA 0.05 0.29 1.14 -0.75 4.39 5.11 1xy3B1 THR 291 HB 0.03 -0.01 0.14 -0.04 4.32 4.43 1xy3B1 THR 291 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 1xy3B1 VAL 292 H 0.04 0.70 0.30 -0.55 8.24 8.74 1xy3B1 VAL 292 HA 0.05 0.13 0.98 -0.75 4.13 4.53 1xy3B1 VAL 292 HB -0.04 -0.01 0.17 -0.04 2.12 2.20 1xy3B1 VAL 292 HG13 -0.15 0.02 -0.09 -0.04 0.97 0.71 1xy3B1 VAL 292 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.85 1xy3B1 GLY 293 H 0.02 0.16 0.20 -0.55 8.43 8.27 1xy3B1 GLY 293 HA2 -0.02 0.31 1.02 -0.51 4.01 4.82 1xy3B1 GLY 293 HA3 0.00 0.01 0.36 -0.51 4.01 3.88 1xy3B1 ARG 294 H -0.01 0.22 0.23 -0.55 8.46 8.35 1xy3B1 ARG 294 HA -0.01 0.13 0.70 -0.75 4.34 4.41 1xy3B1 ARG 294 HB2 -0.01 -0.04 0.04 -0.04 1.90 1.85 1xy3B1 ARG 294 HB3 -0.01 -0.01 0.12 -0.04 1.80 1.85 1xy3B1 ARG 294 HG2 -0.03 0.03 0.01 -0.04 1.67 1.63 1xy3B1 ARG 294 HG3 -0.02 0.05 0.23 -0.04 1.67 1.90 1xy3B1 ARG 294 HD2 -0.02 -0.06 0.10 -0.04 3.22 3.20 1xy3B1 ARG 294 HD3 -0.02 -0.07 0.06 -0.04 3.22 3.15 1xy3B1 SER 295 H 0.01 0.16 0.08 -0.55 8.46 8.16 1xy3B1 SER 295 HA 0.02 0.11 0.21 -0.75 4.49 4.07 1xy3B1 SER 295 HB2 0.01 0.01 0.08 -0.04 3.95 4.02 1xy3B1 SER 295 HB3 0.01 0.02 0.07 -0.04 3.93 3.99