============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 1 0.840 65.095 43.337 34.972 -99.200 -91.000 PHE 13 1.000 46.246 61.404 46.461 -99.200 -91.000 TRP 16 1.040 52.556 68.918 55.061 -99.200 -91.000 TRP6 16 1.020 52.410 70.299 56.972 -99.200 -91.000 TYR 26 0.840 44.043 57.863 50.209 -99.200 -91.000 HIS 49 0.900 74.862 44.261 41.592 -99.200 -91.000 TRP 50 1.040 67.497 46.999 41.849 -99.200 -91.000 TRP6 50 1.020 65.650 47.220 40.392 -99.200 -91.000 PHE 66 1.000 61.626 46.972 43.559 -99.200 -91.000 HIS 91 0.900 63.062 66.372 42.887 -99.200 -91.000 HIS 104 0.900 74.654 55.340 50.290 -99.200 -91.000 TRP 107 1.040 77.556 59.240 38.329 -99.200 -91.000 TRP6 107 1.020 78.217 57.293 39.494 -99.200 -91.000 HIS 112 0.900 80.025 68.410 44.885 -99.200 -91.000 PHE 119 1.000 69.306 69.465 51.944 -99.200 -91.000 PHE 122 1.000 77.618 65.584 47.573 -99.200 -91.000 HIS 126 0.900 81.316 65.873 59.657 -99.200 -91.000 TRP 127 1.040 76.729 59.410 59.735 -99.200 -91.000 TRP6 127 1.020 76.255 61.662 60.257 -99.200 -91.000 TRP 133 1.040 80.102 65.618 42.285 -99.200 -91.000 TRP6 133 1.020 81.628 67.291 41.617 -99.200 -91.000 PHE 142 1.000 75.540 59.378 34.204 -99.200 -91.000 PHE 152 1.000 71.909 55.906 34.110 -99.200 -91.000 PHE 155 1.000 66.162 65.292 28.465 -99.200 -91.000 TYR 164 0.840 68.639 74.442 48.742 -99.200 -91.000 HIS 167 0.900 73.471 78.070 41.445 -99.200 -91.000 PHE 169 1.000 66.558 85.787 43.382 -99.200 -91.000 HIS 172 0.900 75.225 79.843 37.087 -99.200 -91.000 PHE 190 1.000 62.457 62.202 27.096 -99.200 -91.000 TYR 191 0.840 62.536 59.686 35.673 -99.200 -91.000 HIS 205 0.900 59.239 61.611 17.279 -99.200 -91.000 TRP 217 1.040 43.052 67.352 32.833 -99.200 -91.000 TRP6 217 1.020 41.251 68.883 32.584 -99.200 -91.000 HIS 235 0.900 57.814 73.382 34.935 -99.200 -91.000 PHE 250 1.000 56.937 61.882 20.903 -99.200 -91.000 HIS 259 0.900 56.755 65.883 39.894 -99.200 -91.000 PHE 286 1.000 50.815 50.983 39.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xtoA1 TYR 2 HA 0.03 -0.05 0.27 -0.75 4.56 4.05 1xtoA1 TYR 2 HB2 -0.37 -0.14 -0.02 -0.04 3.06 2.49 1xtoA1 TYR 2 HB3 0.23 0.06 -0.15 -0.04 2.98 3.08 1xtoA1 TYR 2 HD2 -0.11 -0.12 -0.24 -0.04 7.15 6.64 1xtoA1 TYR 2 HE2 -0.03 0.02 -0.23 -0.04 6.85 6.58 1xtoA1 ILE 3 H 0.15 0.67 0.26 -0.55 8.25 8.78 1xtoA1 ILE 3 HA 0.16 0.25 1.02 -0.75 4.18 4.86 1xtoA1 ILE 3 HB 0.03 -0.00 0.16 -0.04 1.89 2.03 1xtoA1 ILE 3 HG12 -0.01 0.03 -0.09 -0.04 1.49 1.38 1xtoA1 ILE 3 HG13 0.00 -0.04 -0.14 -0.04 1.21 0.99 1xtoA1 ILE 3 HG23 -0.06 -0.02 -0.14 -0.04 0.93 0.67 1xtoA1 ILE 3 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.66 1xtoA1 GLN 4 H 0.20 0.58 0.25 -0.55 8.47 8.95 1xtoA1 GLN 4 HA -0.13 0.22 0.94 -0.75 4.36 4.63 1xtoA1 GLN 4 HB2 -0.15 0.04 -0.17 -0.04 2.15 1.83 1xtoA1 GLN 4 HB3 -0.32 -0.11 0.05 -0.04 2.02 1.60 1xtoA1 GLN 4 HG2 -2.79 0.01 -0.16 -0.04 2.40 -0.59 1xtoA1 GLN 4 HG3 -0.83 -0.04 -0.47 -0.04 2.39 1.01 1xtoA1 GLN 4 HE21 -0.32 0.29 -0.00 -0.04 6.97 6.90 1xtoA1 GLN 4 HE22 -0.65 -0.05 -0.10 -0.04 7.69 6.85 1xtoA1 VAL 5 H -0.25 0.30 0.08 -0.55 8.24 7.82 1xtoA1 VAL 5 HA -0.15 0.09 0.86 -0.75 4.13 4.18 1xtoA1 VAL 5 HB -0.29 0.07 0.23 -0.04 2.12 2.08 1xtoA1 VAL 5 HG13 -0.12 -0.02 -0.31 -0.04 0.97 0.48 1xtoA1 VAL 5 HG23 -0.15 -0.00 -0.05 -0.04 0.95 0.71 1xtoA1 LEU 6 H -0.14 0.33 0.37 -0.55 8.37 8.38 1xtoA1 LEU 6 HA -0.19 0.11 0.58 -0.75 4.35 4.10 1xtoA1 LEU 6 HB2 -0.07 0.04 -0.03 -0.04 1.64 1.54 1xtoA1 LEU 6 HB3 -0.09 -0.06 -0.08 -0.04 1.64 1.37 1xtoA1 LEU 6 HG -0.18 0.01 -0.10 -0.04 1.64 1.33 1xtoA1 LEU 6 HD13 -0.05 -0.02 -0.23 -0.04 0.93 0.59 1xtoA1 LEU 6 HD23 -0.30 0.03 -0.20 -0.04 0.89 0.37 1xtoA1 GLY 7 H -0.03 0.88 0.35 -0.55 8.43 9.08 1xtoA1 GLY 7 HA2 -0.01 0.04 0.79 -0.51 4.01 4.32 1xtoA1 GLY 7 HA3 0.01 0.39 -0.02 -0.51 4.01 3.88 1xtoA1 SER 8 H 0.02 0.09 0.11 -0.55 8.46 8.12 1xtoA1 SER 8 HA 0.05 0.12 0.91 -0.75 4.49 4.82 1xtoA1 SER 8 HB2 0.04 0.07 -0.12 -0.04 3.95 3.90 1xtoA1 SER 8 HB3 -0.01 0.09 -0.40 -0.04 3.93 3.56 1xtoA1 ALA 9 H 0.02 0.42 0.04 -0.55 8.40 8.33 1xtoA1 ALA 9 HA -0.03 0.36 0.57 -0.75 4.34 4.48 1xtoA1 ALA 9 HB3 0.04 -0.04 -0.29 -0.04 1.41 1.07 1xtoA1 ALA 10 H -0.09 0.28 0.07 -0.55 8.40 8.12 1xtoA1 ALA 10 HA -0.28 0.11 0.73 -0.75 4.34 4.14 1xtoA1 ALA 10 HB3 -0.66 0.02 -0.35 -0.04 1.41 0.39 1xtoA1 GLY 11 H -0.02 0.22 0.08 -0.55 8.43 8.15 1xtoA1 GLY 11 HA2 -0.01 0.03 0.38 -0.51 4.01 3.90 1xtoA1 GLY 11 HA3 0.00 0.03 0.39 -0.51 4.01 3.93 1xtoA1 GLY 12 H 0.04 0.16 0.30 -0.55 8.43 8.38 1xtoA1 GLY 12 HA2 0.10 0.13 0.65 -0.51 4.01 4.38 1xtoA1 GLY 12 HA3 0.15 -0.09 0.41 -0.51 4.01 3.97 1xtoA1 GLY 13 H 0.02 0.15 -0.88 -0.55 8.43 7.17 1xtoA1 GLY 13 HA2 0.03 -0.11 0.00 -0.51 4.01 3.42 1xtoA1 GLY 13 HA3 0.03 0.08 0.28 -0.51 4.01 3.90 1xtoA1 PHE 14 H 0.04 0.62 0.21 -0.55 8.34 8.66 1xtoA1 PHE 14 HA -0.07 -0.12 0.48 -0.75 4.62 4.15 1xtoA1 PHE 14 HB2 -0.07 0.04 -0.18 -0.04 3.15 2.90 1xtoA1 PHE 14 HB3 -0.09 -0.04 0.04 -0.04 3.06 2.93 1xtoA1 PHE 14 HD2 -0.10 -0.04 -0.01 -0.04 7.28 7.09 1xtoA1 PHE 14 HE2 -0.07 -0.06 -0.39 -0.04 7.38 6.81 1xtoA1 PHE 14 HZ 0.02 0.07 -0.13 -0.04 7.32 7.24 1xtoA1 PRO 15 HA -0.10 -0.02 0.35 -0.51 4.44 4.17 1xtoA1 PRO 15 HB2 -0.13 0.11 -0.01 -0.04 2.28 2.21 1xtoA1 PRO 15 HB3 -0.51 0.04 0.10 -0.04 2.02 1.61 1xtoA1 PRO 15 HG2 -0.17 0.04 -0.01 -0.04 2.03 1.85 1xtoA1 PRO 15 HG3 -0.19 0.07 0.03 -0.04 2.03 1.90 1xtoA1 PRO 15 HD2 -0.45 0.10 0.38 -0.04 3.68 3.68 1xtoA1 PRO 15 HD3 -1.33 0.10 0.16 -0.04 3.65 2.53 1xtoA1 GLN 16 H 0.06 0.00 0.08 -0.55 8.47 8.07 1xtoA1 GLN 16 HA 0.10 0.44 0.49 -0.75 4.36 4.63 1xtoA1 GLN 16 HB2 0.02 -0.05 0.15 -0.04 2.15 2.23 1xtoA1 GLN 16 HB3 -0.08 -0.17 -0.01 -0.04 2.02 1.73 1xtoA1 GLN 16 HG2 0.15 0.13 0.18 -0.04 2.40 2.82 1xtoA1 GLN 16 HG3 0.07 0.06 -0.01 -0.04 2.39 2.47 1xtoA1 GLN 16 HE21 0.04 0.05 0.02 -0.04 6.97 7.04 1xtoA1 GLN 16 HE22 0.04 -0.04 0.08 -0.04 7.69 7.73 1xtoA1 TRP 17 H 0.41 0.18 0.21 -0.55 7.97 8.22 1xtoA1 TRP 17 HA -0.03 0.14 0.30 -0.75 4.62 4.27 1xtoA1 TRP 17 HB2 -0.02 0.04 0.07 -0.04 3.23 3.27 1xtoA1 TRP 17 HB3 -0.03 0.04 0.16 -0.04 3.23 3.36 1xtoA1 TRP 17 HD1 -0.02 -0.01 0.12 -0.04 7.22 7.27 1xtoA1 TRP 17 HE1 -0.02 -0.01 0.00 -0.04 10.20 10.13 1xtoA1 TRP 17 HE3 -0.02 0.03 -0.13 -0.04 7.59 7.43 1xtoA1 TRP 17 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 1xtoA1 TRP 17 HZ3 -0.01 0.01 -0.04 -0.04 7.13 7.04 1xtoA1 TRP 17 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.12 1xtoA1 ASN 18 H -1.11 -0.03 -0.27 -0.55 8.53 6.57 1xtoA1 ASN 18 HA -0.56 0.32 0.97 -0.75 4.76 4.73 1xtoA1 ASN 18 HB2 -0.92 0.03 0.14 -0.04 2.88 2.09 1xtoA1 ASN 18 HB3 -3.12 -0.00 -0.06 -0.04 2.79 -0.43 1xtoA1 ASN 18 HD21 -0.25 -0.02 -0.03 -0.04 7.03 6.69 1xtoA1 ASN 18 HD22 -0.51 0.03 0.00 -0.04 7.74 7.22 1xtoA1 CYS 19 H -0.24 0.42 -0.24 -0.55 8.50 7.90 1xtoA1 CYS 19 HA -0.15 0.19 0.91 -0.75 4.58 4.78 1xtoA1 CYS 19 HB2 -0.11 -0.03 -0.01 -0.04 2.97 2.78 1xtoA1 CYS 19 HB3 -0.05 -0.03 0.13 -0.04 2.97 2.99 1xtoA1 ASN 20 H -0.07 0.22 0.08 -0.55 8.53 8.22 1xtoA1 ASN 20 HA -0.02 0.22 0.85 -0.75 4.76 5.05 1xtoA1 ASN 20 HB2 -0.04 0.01 0.12 -0.04 2.88 2.93 1xtoA1 ASN 20 HB3 -0.02 0.03 0.19 -0.04 2.79 2.94 1xtoA1 ASN 20 HD21 -0.09 0.03 -0.12 -0.04 7.03 6.82 1xtoA1 ASN 20 HD22 -0.08 -0.00 -0.03 -0.04 7.74 7.59 1xtoA1 CYS 21 H -0.00 0.03 -0.28 -0.55 8.50 7.69 1xtoA1 CYS 21 HA 0.00 0.28 0.48 -0.75 4.58 4.59 1xtoA1 CYS 21 HB2 0.01 0.01 0.19 -0.04 2.97 3.14 1xtoA1 CYS 21 HB3 0.00 0.05 0.04 -0.04 2.97 3.03 1xtoA1 VAL 22 H 0.01 0.18 0.16 -0.55 8.24 8.04 1xtoA1 VAL 22 HA 0.02 0.15 0.36 -0.75 4.13 3.91 1xtoA1 VAL 22 HB 0.00 0.06 0.14 -0.04 2.12 2.28 1xtoA1 VAL 22 HG13 0.00 -0.03 0.13 -0.04 0.97 1.03 1xtoA1 VAL 22 HG23 0.00 0.03 -0.13 -0.04 0.95 0.81 1xtoA1 ASN 23 H 0.04 0.11 -0.05 -0.55 8.53 8.09 1xtoA1 ASN 23 HA 0.12 0.12 0.35 -0.75 4.76 4.61 1xtoA1 ASN 23 HB2 0.05 0.09 0.10 -0.04 2.88 3.08 1xtoA1 ASN 23 HB3 0.03 0.04 -0.05 -0.04 2.79 2.77 1xtoA1 ASN 23 HD21 -0.11 -0.04 -0.35 -0.04 7.03 6.48 1xtoA1 ASN 23 HD22 -0.19 0.25 -0.21 -0.04 7.74 7.56 1xtoA1 CYS 24 H 0.13 -0.03 -0.39 -0.55 8.50 7.66 1xtoA1 CYS 24 HA 0.13 0.14 0.61 -0.75 4.58 4.71 1xtoA1 CYS 24 HB2 0.05 -0.18 -0.02 -0.04 2.97 2.78 1xtoA1 CYS 24 HB3 0.02 0.26 0.04 -0.04 2.97 3.24 1xtoA1 LYS 25 H 0.05 0.63 -0.13 -0.55 8.42 8.42 1xtoA1 LYS 25 HA 0.02 0.02 0.34 -0.75 4.32 3.95 1xtoA1 LYS 25 HB2 0.00 -0.01 0.00 -0.04 1.87 1.83 1xtoA1 LYS 25 HB3 0.02 0.19 -0.07 -0.04 1.79 1.88 1xtoA1 LYS 25 HG2 0.01 -0.01 -0.25 -0.04 1.46 1.17 1xtoA1 LYS 25 HG3 0.00 -0.05 0.04 -0.04 1.46 1.41 1xtoA1 LYS 25 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 1xtoA1 LYS 25 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 1xtoA1 LYS 25 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1xtoA1 LYS 25 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1xtoA1 GLY 26 H 0.08 0.20 -0.71 -0.55 8.43 7.45 1xtoA1 GLY 26 HA2 0.03 0.03 0.37 -0.51 4.01 3.94 1xtoA1 GLY 26 HA3 0.07 0.17 0.18 -0.51 4.01 3.92 1xtoA1 TYR 27 H 0.23 0.50 -0.15 -0.55 8.29 8.31 1xtoA1 TYR 27 HA 0.02 0.08 0.31 -0.75 4.56 4.22 1xtoA1 TYR 27 HB2 0.09 0.07 0.09 -0.04 3.06 3.27 1xtoA1 TYR 27 HB3 -0.13 -0.00 0.16 -0.04 2.98 2.96 1xtoA1 TYR 27 HD2 -0.06 0.01 -0.22 -0.04 7.15 6.85 1xtoA1 TYR 27 HE2 -0.06 0.05 0.02 -0.04 6.85 6.82 1xtoA1 ARG 28 H 0.11 0.51 -0.31 -0.55 8.46 8.22 1xtoA1 ARG 28 HA -0.05 0.05 0.51 -0.75 4.34 4.10 1xtoA1 ARG 28 HB2 0.03 0.09 0.05 -0.04 1.90 2.03 1xtoA1 ARG 28 HB3 0.01 -0.05 0.01 -0.04 1.80 1.73 1xtoA1 ARG 28 HG2 0.09 -0.03 0.01 -0.04 1.67 1.71 1xtoA1 ARG 28 HG3 0.10 0.03 0.00 -0.04 1.67 1.76 1xtoA1 ARG 28 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.14 1xtoA1 ARG 28 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.14 1xtoA1 ASP 29 H -0.01 0.32 -0.45 -0.55 8.40 7.71 1xtoA1 ASP 29 HA -0.04 0.07 0.54 -0.75 4.63 4.46 1xtoA1 ASP 29 HB2 -0.01 0.14 0.23 -0.04 2.71 3.04 1xtoA1 ASP 29 HB3 -0.02 -0.11 0.19 -0.04 2.70 2.72 1xtoA1 GLY 30 H -0.14 0.39 -0.62 -0.55 8.43 7.52 1xtoA1 GLY 30 HA2 -0.15 0.06 0.31 -0.51 4.01 3.72 1xtoA1 GLY 30 HA3 -0.09 0.00 0.35 -0.51 4.01 3.76 1xtoA1 THR 31 H -0.04 0.19 -0.91 -0.55 8.28 6.97 1xtoA1 THR 31 HA -0.02 0.13 0.73 -0.75 4.39 4.48 1xtoA1 THR 31 HB -0.01 -0.08 0.15 -0.04 4.32 4.34 1xtoA1 THR 31 HG23 -0.02 0.15 -0.02 -0.04 1.22 1.29 1xtoA1 LEU 32 H -0.02 0.28 -0.60 -0.55 8.37 7.48 1xtoA1 LEU 32 HA 0.02 -0.00 0.37 -0.75 4.35 3.98 1xtoA1 LEU 32 HB2 0.04 0.16 -0.33 -0.04 1.64 1.48 1xtoA1 LEU 32 HB3 0.08 -0.02 -0.44 -0.04 1.64 1.22 1xtoA1 LEU 32 HG 0.10 0.06 -0.41 -0.04 1.64 1.35 1xtoA1 LEU 32 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.85 1xtoA1 LEU 32 HD23 0.14 0.02 -0.10 -0.04 0.89 0.91 1xtoA1 LYS 33 H 0.02 0.10 0.05 -0.55 8.42 8.03 1xtoA1 LYS 33 HA 0.02 0.15 0.61 -0.75 4.32 4.35 1xtoA1 LYS 33 HB2 0.00 0.02 0.11 -0.04 1.87 1.96 1xtoA1 LYS 33 HB3 0.01 -0.17 0.21 -0.04 1.79 1.80 1xtoA1 LYS 33 HG2 0.02 0.04 -0.11 -0.04 1.46 1.37 1xtoA1 LYS 33 HG3 0.00 0.06 0.03 -0.04 1.46 1.51 1xtoA1 LYS 33 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1xtoA1 LYS 33 HD3 -0.00 -0.10 0.01 -0.04 1.68 1.54 1xtoA1 LYS 33 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1xtoA1 LYS 33 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 1xtoA1 ALA 34 H 0.13 0.41 0.33 -0.55 8.40 8.72 1xtoA1 ALA 34 HA 0.13 0.05 0.52 -0.75 4.34 4.28 1xtoA1 ALA 34 HB3 0.31 0.03 -0.05 -0.04 1.41 1.67 1xtoA1 THR 35 H 0.21 0.25 0.16 -0.55 8.28 8.35 1xtoA1 THR 35 HA 0.29 0.15 1.06 -0.75 4.39 5.13 1xtoA1 THR 35 HB 0.12 0.04 0.10 -0.04 4.32 4.54 1xtoA1 THR 35 HG23 0.07 -0.00 -0.13 -0.04 1.22 1.12 1xtoA1 ALA 36 H 0.05 0.09 0.16 -0.55 8.40 8.16 1xtoA1 ALA 36 HA -0.56 0.07 0.36 -0.75 4.34 3.47 1xtoA1 ALA 36 HB3 -0.22 0.01 0.16 -0.04 1.41 1.31 1xtoA1 ARG 37 H -0.01 0.63 0.39 -0.55 8.46 8.91 1xtoA1 ARG 37 HA 0.05 0.17 0.89 -0.75 4.34 4.70 1xtoA1 ARG 37 HB2 0.18 -0.03 0.02 -0.04 1.90 2.02 1xtoA1 ARG 37 HB3 0.07 -0.19 -0.04 -0.04 1.80 1.59 1xtoA1 ARG 37 HG2 0.08 -0.05 -0.12 -0.04 1.67 1.54 1xtoA1 ARG 37 HG3 0.12 0.12 -0.06 -0.04 1.67 1.82 1xtoA1 ARG 37 HD2 0.34 0.12 -0.10 -0.04 3.22 3.53 1xtoA1 ARG 37 HD3 0.04 -0.07 -0.13 -0.04 3.22 3.02 1xtoA1 THR 38 H 0.02 0.21 0.18 -0.55 8.28 8.13 1xtoA1 THR 38 HA 0.00 0.15 0.72 -0.75 4.39 4.51 1xtoA1 THR 38 HB -0.00 -0.09 0.05 -0.04 4.32 4.24 1xtoA1 THR 38 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.13 1xtoA1 GLN 39 H 0.01 0.09 0.02 -0.55 8.47 8.04 1xtoA1 GLN 39 HA 0.01 -0.07 0.04 -0.75 4.36 3.59 1xtoA1 GLN 39 HB2 0.01 -0.17 0.08 -0.04 2.15 2.02 1xtoA1 GLN 39 HB3 0.04 0.24 -0.08 -0.04 2.02 2.18 1xtoA1 GLN 39 HG2 -0.02 0.02 0.07 -0.04 2.40 2.42 1xtoA1 GLN 39 HG3 -0.01 -0.10 -0.11 -0.04 2.39 2.13 1xtoA1 GLN 39 HE21 -0.01 -0.06 -0.03 -0.04 6.97 6.83 1xtoA1 GLN 39 HE22 -0.03 -0.05 0.07 -0.04 7.69 7.65 1xtoA1 SER 40 H 0.05 0.33 -0.06 -0.55 8.46 8.23 1xtoA1 SER 40 HA 0.08 0.01 -0.28 -0.75 4.49 3.55 1xtoA1 SER 40 HB2 0.23 -0.03 -0.01 -0.04 3.95 4.10 1xtoA1 SER 40 HB3 0.26 0.12 0.13 -0.04 3.93 4.39 1xtoA1 SER 41 H 0.07 0.49 0.22 -0.55 8.46 8.70 1xtoA1 SER 41 HA 0.11 0.17 0.57 -0.75 4.49 4.59 1xtoA1 SER 41 HB2 0.08 0.14 0.01 -0.04 3.95 4.14 1xtoA1 SER 41 HB3 0.02 -0.16 -0.07 -0.04 3.93 3.69 1xtoA1 ILE 42 H 0.03 0.38 0.36 -0.55 8.25 8.47 1xtoA1 ILE 42 HA -0.08 0.08 1.23 -0.75 4.18 4.65 1xtoA1 ILE 42 HB -0.16 0.12 0.08 -0.04 1.89 1.89 1xtoA1 ILE 42 HG12 -0.27 -0.06 0.09 -0.04 1.49 1.22 1xtoA1 ILE 42 HG13 -0.15 0.05 -0.42 -0.04 1.21 0.65 1xtoA1 ILE 42 HG23 -0.15 -0.02 -0.12 -0.04 0.93 0.60 1xtoA1 ILE 42 HD13 -0.95 -0.00 -0.09 -0.04 0.88 -0.21 1xtoA1 ALA 43 H -0.02 0.68 0.44 -0.55 8.40 8.94 1xtoA1 ALA 43 HA 0.15 0.16 0.99 -0.75 4.34 4.89 1xtoA1 ALA 43 HB3 0.15 -0.01 -0.02 -0.04 1.41 1.49 1xtoA1 LEU 44 H 0.35 0.35 0.33 -0.55 8.37 8.84 1xtoA1 LEU 44 HA 0.21 0.42 1.08 -0.75 4.35 5.30 1xtoA1 LEU 44 HB2 0.20 -0.03 0.08 -0.04 1.64 1.86 1xtoA1 LEU 44 HB3 0.07 -0.01 0.01 -0.04 1.64 1.68 1xtoA1 LEU 44 HG 0.07 -0.05 -0.37 -0.04 1.64 1.26 1xtoA1 LEU 44 HD13 0.20 -0.01 -0.11 -0.04 0.93 0.96 1xtoA1 LEU 44 HD23 0.01 0.06 0.02 -0.04 0.89 0.93 1xtoA1 SER 45 H -0.14 0.60 0.30 -0.55 8.46 8.67 1xtoA1 SER 45 HA -0.25 0.03 0.60 -0.75 4.49 4.12 1xtoA1 SER 45 HB2 -1.47 0.16 -0.08 -0.04 3.95 2.52 1xtoA1 SER 45 HB3 -1.72 0.07 -0.09 -0.04 3.93 2.14 1xtoA1 ASP 46 H -0.19 0.06 0.28 -0.55 8.40 8.01 1xtoA1 ASP 46 HA -0.20 0.32 0.97 -0.75 4.63 4.97 1xtoA1 ASP 46 HB2 -0.13 0.02 0.07 -0.04 2.71 2.64 1xtoA1 ASP 46 HB3 -0.16 0.03 -0.06 -0.04 2.70 2.47 1xtoA1 ASP 47 H -0.12 -0.03 0.25 -0.55 8.40 7.96 1xtoA1 ASP 47 HA 0.08 0.29 0.90 -0.75 4.63 5.14 1xtoA1 ASP 47 HB2 0.03 0.08 0.18 -0.04 2.71 2.95 1xtoA1 ASP 47 HB3 -0.03 0.03 0.08 -0.04 2.70 2.73 1xtoA1 GLY 48 H -0.21 0.02 -0.14 -0.55 8.43 7.56 1xtoA1 GLY 48 HA2 -0.56 0.07 0.19 -0.51 4.01 3.20 1xtoA1 GLY 48 HA3 -0.32 0.14 0.31 -0.51 4.01 3.62 1xtoA1 VAL 49 H -0.06 -0.21 -0.59 -0.55 8.24 6.83 1xtoA1 VAL 49 HA 0.18 0.29 0.89 -0.75 4.13 4.73 1xtoA1 VAL 49 HB 0.18 -0.09 -0.01 -0.04 2.12 2.16 1xtoA1 VAL 49 HG13 -0.08 0.01 -0.03 -0.04 0.97 0.82 1xtoA1 VAL 49 HG23 0.04 0.05 -0.08 -0.04 0.95 0.92 1xtoA1 HIS 50 H -0.01 -0.17 0.07 -0.55 8.41 7.75 1xtoA1 HIS 50 HA 0.12 0.31 0.90 -0.75 4.63 5.20 1xtoA1 HIS 50 HB2 -0.07 -0.13 0.18 -0.04 3.26 3.20 1xtoA1 HIS 50 HB3 0.01 -0.03 -0.02 -0.04 3.20 3.12 1xtoA1 HIS 50 HD2 0.05 -0.03 0.03 -0.04 6.97 6.98 1xtoA1 HIS 50 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.68 1xtoA1 TRP 51 H 0.37 0.54 0.23 -0.55 7.97 8.56 1xtoA1 TRP 51 HA 0.11 0.38 1.24 -0.75 4.62 5.59 1xtoA1 TRP 51 HB2 0.07 0.09 -0.02 -0.04 3.23 3.32 1xtoA1 TRP 51 HB3 0.10 -0.09 -0.06 -0.04 3.23 3.14 1xtoA1 TRP 51 HD1 -0.01 0.25 -0.40 -0.04 7.22 7.03 1xtoA1 TRP 51 HE1 -0.08 0.35 -0.39 -0.04 10.20 10.05 1xtoA1 TRP 51 HE3 0.14 -0.12 -0.39 -0.04 7.59 7.18 1xtoA1 TRP 51 HZ2 -0.06 0.10 -0.08 -0.04 7.44 7.36 1xtoA1 TRP 51 HZ3 0.16 0.04 -0.35 -0.04 7.13 6.93 1xtoA1 TRP 51 HH2 0.24 -0.00 -0.24 -0.04 7.19 7.15 1xtoA1 ILE 52 H 0.26 0.72 0.39 -0.55 8.25 9.07 1xtoA1 ILE 52 HA 0.15 0.16 1.06 -0.75 4.18 4.79 1xtoA1 ILE 52 HB 0.08 -0.07 -0.04 -0.04 1.89 1.82 1xtoA1 ILE 52 HG12 -0.13 -0.05 -0.13 -0.04 1.49 1.14 1xtoA1 ILE 52 HG13 0.03 0.03 -0.41 -0.04 1.21 0.82 1xtoA1 ILE 52 HG23 0.20 0.02 0.06 -0.04 0.93 1.17 1xtoA1 ILE 52 HD13 0.01 0.15 -0.31 -0.04 0.88 0.68 1xtoA1 LEU 53 H 0.12 0.49 0.37 -0.55 8.37 8.79 1xtoA1 LEU 53 HA 0.10 0.10 0.65 -0.75 4.35 4.44 1xtoA1 LEU 53 HB2 0.06 -0.01 0.06 -0.04 1.64 1.71 1xtoA1 LEU 53 HB3 0.04 -0.10 0.11 -0.04 1.64 1.65 1xtoA1 LEU 53 HG 0.03 0.13 -0.36 -0.04 1.64 1.39 1xtoA1 LEU 53 HD13 0.02 0.01 -0.10 -0.04 0.93 0.82 1xtoA1 LEU 53 HD23 -0.03 -0.03 -0.15 -0.04 0.89 0.64 1xtoA1 CYS 54 H 0.06 0.65 0.40 -0.55 8.50 9.06 1xtoA1 CYS 54 HA 0.06 0.07 1.09 -0.75 4.58 5.04 1xtoA1 CYS 54 HB2 0.05 0.12 0.29 -0.04 2.97 3.39 1xtoA1 CYS 54 HB3 0.16 -0.05 0.08 -0.04 2.97 3.12 1xtoA1 ASN 55 H 0.06 0.64 0.26 -0.55 8.53 8.94 1xtoA1 ASN 55 HA 0.07 0.04 0.54 -0.75 4.76 4.66 1xtoA1 ASN 55 HB2 0.09 0.30 0.19 -0.04 2.88 3.42 1xtoA1 ASN 55 HB3 0.15 -0.02 0.12 -0.04 2.79 3.01 1xtoA1 ASN 55 HD21 -0.48 -0.07 -0.05 -0.04 7.03 6.39 1xtoA1 ASN 55 HD22 -0.34 0.08 -0.06 -0.04 7.74 7.38 1xtoA1 ALA 56 H 0.06 0.50 0.14 -0.55 8.40 8.55 1xtoA1 ALA 56 HA 0.02 0.16 0.68 -0.75 4.34 4.44 1xtoA1 ALA 56 HB3 -0.02 -0.02 -0.08 -0.04 1.41 1.25 1xtoA1 SER 57 H 0.03 0.27 -0.05 -0.55 8.46 8.17 1xtoA1 SER 57 HA 0.04 0.24 0.36 -0.75 4.49 4.37 1xtoA1 SER 57 HB2 0.05 0.10 0.00 -0.04 3.95 4.06 1xtoA1 SER 57 HB3 0.05 0.22 -0.06 -0.04 3.93 4.10 1xtoA1 PRO 58 HA -0.03 0.12 0.36 -0.51 4.44 4.38 1xtoA1 PRO 58 HB2 -0.05 0.06 0.03 -0.04 2.28 2.27 1xtoA1 PRO 58 HB3 -0.05 0.04 0.08 -0.04 2.02 2.05 1xtoA1 PRO 58 HG2 -0.03 -0.00 0.01 -0.04 2.03 1.97 1xtoA1 PRO 58 HG3 -0.05 0.06 0.06 -0.04 2.03 2.06 1xtoA1 PRO 58 HD2 -0.01 0.23 0.23 -0.04 3.68 4.09 1xtoA1 PRO 58 HD3 -0.02 0.08 0.16 -0.04 3.65 3.83 1xtoA1 ASP 59 H -0.01 0.10 -0.61 -0.55 8.40 7.34 1xtoA1 ASP 59 HA -0.02 0.20 0.71 -0.75 4.63 4.77 1xtoA1 ASP 59 HB2 -0.01 0.07 -0.03 -0.04 2.71 2.70 1xtoA1 ASP 59 HB3 -0.01 0.03 0.11 -0.04 2.70 2.79 1xtoA1 ILE 60 H -0.02 0.38 -0.51 -0.55 8.25 7.54 1xtoA1 ILE 60 HA -0.02 0.05 0.22 -0.75 4.18 3.68 1xtoA1 ILE 60 HB -0.03 0.05 -0.00 -0.04 1.89 1.87 1xtoA1 ILE 60 HG12 -0.05 0.06 -0.21 -0.04 1.49 1.24 1xtoA1 ILE 60 HG13 -0.03 0.03 -0.41 -0.04 1.21 0.76 1xtoA1 ILE 60 HG23 -0.04 0.02 -0.05 -0.04 0.93 0.82 1xtoA1 ILE 60 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 1xtoA1 ARG 61 H -0.03 0.12 -0.28 -0.55 8.46 7.72 1xtoA1 ARG 61 HA -0.02 0.13 0.33 -0.75 4.34 4.03 1xtoA1 ARG 61 HB2 -0.03 0.05 0.06 -0.04 1.90 1.94 1xtoA1 ARG 61 HB3 -0.02 -0.08 0.06 -0.04 1.80 1.72 1xtoA1 ARG 61 HG2 -0.02 0.00 -0.24 -0.04 1.67 1.37 1xtoA1 ARG 61 HG3 -0.02 0.04 -0.03 -0.04 1.67 1.62 1xtoA1 ARG 61 HD2 -0.02 0.03 -0.00 -0.04 3.22 3.18 1xtoA1 ARG 61 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.11 1xtoA1 ALA 62 H -0.02 0.08 -0.13 -0.55 8.40 7.78 1xtoA1 ALA 62 HA -0.01 0.06 0.38 -0.75 4.34 4.01 1xtoA1 ALA 62 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1xtoA1 GLN 63 H -0.02 0.46 -0.32 -0.55 8.47 8.04 1xtoA1 GLN 63 HA -0.03 0.06 0.32 -0.75 4.36 3.96 1xtoA1 GLN 63 HB2 -0.03 0.03 -0.03 -0.04 2.15 2.08 1xtoA1 GLN 63 HB3 -0.05 -0.04 -0.09 -0.04 2.02 1.80 1xtoA1 GLN 63 HG2 -0.03 0.06 -0.13 -0.04 2.40 2.27 1xtoA1 GLN 63 HG3 -0.02 0.25 0.00 -0.04 2.39 2.58 1xtoA1 GLN 63 HE21 0.01 0.29 -0.25 -0.04 6.97 6.97 1xtoA1 GLN 63 HE22 -0.01 -0.05 -0.30 -0.04 7.69 7.29 1xtoA1 LEU 64 H -0.02 0.47 -0.22 -0.55 8.37 8.06 1xtoA1 LEU 64 HA -0.01 0.05 0.40 -0.75 4.35 4.04 1xtoA1 LEU 64 HB2 -0.02 0.06 0.13 -0.04 1.64 1.77 1xtoA1 LEU 64 HB3 -0.02 0.01 -0.01 -0.04 1.64 1.58 1xtoA1 LEU 64 HG -0.02 0.19 0.02 -0.04 1.64 1.79 1xtoA1 LEU 64 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.75 1xtoA1 LEU 64 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.68 1xtoA1 GLN 65 H -0.01 0.39 -0.10 -0.55 8.47 8.20 1xtoA1 GLN 65 HA -0.01 0.04 0.33 -0.75 4.36 3.97 1xtoA1 GLN 65 HB2 -0.01 0.05 0.15 -0.04 2.15 2.31 1xtoA1 GLN 65 HB3 -0.00 -0.04 -0.04 -0.04 2.02 1.90 1xtoA1 GLN 65 HG2 -0.01 0.01 0.04 -0.04 2.40 2.40 1xtoA1 GLN 65 HG3 -0.01 0.03 0.02 -0.04 2.39 2.40 1xtoA1 GLN 65 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.84 1xtoA1 GLN 65 HE22 -0.01 0.00 -0.05 -0.04 7.69 7.59 1xtoA1 ALA 66 H 0.01 0.39 -0.40 -0.55 8.40 7.85 1xtoA1 ALA 66 HA 0.03 0.02 0.42 -0.75 4.34 4.06 1xtoA1 ALA 66 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 1xtoA1 PHE 67 H 0.07 0.56 -0.68 -0.55 8.34 7.74 1xtoA1 PHE 67 HA -0.12 0.05 0.82 -0.75 4.62 4.61 1xtoA1 PHE 67 HB2 -0.17 0.02 -0.14 -0.04 3.15 2.81 1xtoA1 PHE 67 HB3 -0.23 0.02 0.10 -0.04 3.06 2.91 1xtoA1 PHE 67 HD2 -0.37 0.03 -0.01 -0.04 7.28 6.88 1xtoA1 PHE 67 HE2 -1.09 -0.01 -0.09 -0.04 7.38 6.15 1xtoA1 PHE 67 HZ -0.28 -0.01 -0.13 -0.04 7.32 6.86 1xtoA1 ALA 68 H -0.13 0.08 0.04 -0.55 8.40 7.84 1xtoA1 ALA 68 HA -0.13 0.08 0.31 -0.75 4.34 3.85 1xtoA1 ALA 68 HB3 -0.14 -0.02 0.04 -0.04 1.41 1.25 1xtoA1 PRO 69 HA -0.22 0.07 0.14 -0.51 4.44 3.92 1xtoA1 PRO 69 HB2 -0.48 0.01 0.01 -0.04 2.28 1.78 1xtoA1 PRO 69 HB3 -0.23 0.04 0.03 -0.04 2.02 1.82 1xtoA1 PRO 69 HG2 -2.82 0.03 -0.12 -0.04 2.03 -0.92 1xtoA1 PRO 69 HG3 -1.44 0.00 -0.05 -0.04 2.03 0.50 1xtoA1 PRO 69 HD2 -1.28 -0.06 -0.28 -0.04 3.68 2.02 1xtoA1 PRO 69 HD3 -0.62 0.05 0.00 -0.04 3.65 3.04 1xtoA1 GLN 71 HA -0.04 -0.15 0.37 -0.75 4.36 3.79 1xtoA1 GLN 71 HB2 -0.04 -0.04 0.14 -0.04 2.15 2.17 1xtoA1 GLN 71 HB3 -0.06 0.09 0.22 -0.04 2.02 2.24 1xtoA1 GLN 71 HG2 -0.02 -0.03 0.06 -0.04 2.40 2.36 1xtoA1 GLN 71 HG3 -0.03 -0.05 -0.00 -0.04 2.39 2.26 1xtoA1 GLN 71 HE21 -0.00 0.16 0.18 -0.04 6.97 7.27 1xtoA1 GLN 71 HE22 -0.01 -0.06 0.08 -0.04 7.69 7.66 1xtoA1 PRO 72 HA -0.04 0.12 0.32 -0.51 4.44 4.33 1xtoA1 PRO 72 HB2 -0.02 -0.08 0.02 -0.04 2.28 2.15 1xtoA1 PRO 72 HB3 -0.02 0.12 0.07 -0.04 2.02 2.14 1xtoA1 PRO 72 HG2 -0.02 -0.19 -0.10 -0.04 2.03 1.68 1xtoA1 PRO 72 HG3 -0.03 0.13 -0.01 -0.04 2.03 2.08 1xtoA1 PRO 72 HD2 -0.02 -0.07 -0.00 -0.04 3.68 3.54 1xtoA1 PRO 72 HD3 -0.04 0.41 0.31 -0.04 3.65 4.30 1xtoA1 ALA 73 H -0.02 0.12 -0.56 -0.55 8.40 7.39 1xtoA1 ALA 73 HA -0.01 0.02 0.20 -0.75 4.34 3.81 1xtoA1 ALA 73 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.33 1xtoA1 ARG 74 H -0.01 0.07 -0.49 -0.55 8.46 7.48 1xtoA1 ARG 74 HA -0.00 0.11 0.48 -0.75 4.34 4.18 1xtoA1 ARG 74 HB2 0.01 -0.05 0.11 -0.04 1.90 1.92 1xtoA1 ARG 74 HB3 -0.00 0.06 -0.00 -0.04 1.80 1.81 1xtoA1 ARG 74 HG2 -0.01 -0.08 -0.10 -0.04 1.67 1.44 1xtoA1 ARG 74 HG3 0.00 0.01 -0.20 -0.04 1.67 1.45 1xtoA1 ARG 74 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.11 1xtoA1 ARG 74 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 1xtoA1 ALA 75 H 0.00 0.09 -0.65 -0.55 8.40 7.29 1xtoA1 ALA 75 HA 0.01 -0.02 0.26 -0.75 4.34 3.83 1xtoA1 ALA 75 HB3 0.01 0.07 -0.03 -0.04 1.41 1.42 1xtoA1 LEU 76 H 0.01 0.06 0.06 -0.55 8.37 7.96 1xtoA1 LEU 76 HA 0.00 0.00 0.38 -0.75 4.35 3.99 1xtoA1 LEU 76 HB2 0.01 0.01 0.07 -0.04 1.64 1.69 1xtoA1 LEU 76 HB3 0.01 0.00 0.04 -0.04 1.64 1.65 1xtoA1 LEU 76 HG 0.00 -0.02 0.07 -0.04 1.64 1.66 1xtoA1 LEU 76 HD13 0.01 -0.00 0.02 -0.04 0.93 0.91 1xtoA1 LEU 76 HD23 0.00 0.00 0.01 -0.04 0.89 0.87 1xtoA1 ARG 77 H 0.01 0.03 0.15 -0.55 8.46 8.10 1xtoA1 ARG 77 HA 0.01 -0.02 0.39 -0.75 4.34 3.97 1xtoA1 ARG 77 HB2 0.02 -0.11 -0.05 -0.04 1.90 1.72 1xtoA1 ARG 77 HB3 0.02 0.14 0.04 -0.04 1.80 1.95 1xtoA1 ARG 77 HG2 0.02 0.06 0.03 -0.04 1.67 1.73 1xtoA1 ARG 77 HG3 0.02 0.00 0.02 -0.04 1.67 1.67 1xtoA1 ARG 77 HD2 0.02 -0.05 0.01 -0.04 3.22 3.17 1xtoA1 ARG 77 HD3 0.03 0.13 0.04 -0.04 3.22 3.39 1xtoA1 ASP 78 H 0.01 0.18 0.12 -0.55 8.40 8.16 1xtoA1 ASP 78 HA 0.02 0.14 0.59 -0.75 4.63 4.63 1xtoA1 ASP 78 HB2 0.01 0.12 -0.17 -0.04 2.71 2.62 1xtoA1 ASP 78 HB3 0.01 0.09 -0.11 -0.04 2.70 2.64 1xtoA1 THR 79 H 0.03 0.28 0.21 -0.55 8.28 8.25 1xtoA1 THR 79 HA 0.01 0.20 0.96 -0.75 4.39 4.81 1xtoA1 THR 79 HB 0.05 0.03 -0.05 -0.04 4.32 4.31 1xtoA1 THR 79 HG23 0.10 0.05 -0.00 -0.04 1.22 1.33 1xtoA1 GLY 80 H 0.00 0.18 0.14 -0.55 8.43 8.20 1xtoA1 GLY 80 HA2 0.03 0.17 0.78 -0.51 4.01 4.49 1xtoA1 GLY 80 HA3 0.01 0.30 0.34 -0.51 4.01 4.15 1xtoA1 ILE 81 H 0.07 0.01 -0.20 -0.55 8.25 7.57 1xtoA1 ILE 81 HA 0.17 0.18 0.79 -0.75 4.18 4.57 1xtoA1 ILE 81 HB 0.06 0.04 0.01 -0.04 1.89 1.96 1xtoA1 ILE 81 HG12 0.05 0.02 -0.12 -0.04 1.49 1.40 1xtoA1 ILE 81 HG13 0.03 -0.07 -0.09 -0.04 1.21 1.04 1xtoA1 ILE 81 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.80 1xtoA1 ILE 81 HD13 -0.03 0.00 -0.10 -0.04 0.88 0.71 1xtoA1 ASN 82 H 0.18 0.47 0.44 -0.55 8.53 9.07 1xtoA1 ASN 82 HA 0.17 0.28 1.01 -0.75 4.76 5.47 1xtoA1 ASN 82 HB2 0.19 0.02 0.04 -0.04 2.88 3.09 1xtoA1 ASN 82 HB3 0.19 -0.11 0.10 -0.04 2.79 2.93 1xtoA1 ASN 82 HD21 0.11 0.04 -0.04 -0.04 7.03 7.10 1xtoA1 ASN 82 HD22 0.16 0.00 0.07 -0.04 7.74 7.93 1xtoA1 ALA 83 H 0.16 0.15 0.35 -0.55 8.40 8.52 1xtoA1 ALA 83 HA 0.26 0.04 0.63 -0.75 4.34 4.52 1xtoA1 ALA 83 HB3 0.34 0.04 -0.01 -0.04 1.41 1.74 1xtoA1 ILE 84 H 0.24 0.76 0.38 -0.55 8.25 9.08 1xtoA1 ILE 84 HA 0.09 0.33 1.25 -0.75 4.18 5.10 1xtoA1 ILE 84 HB 0.05 -0.06 -0.01 -0.04 1.89 1.83 1xtoA1 ILE 84 HG12 -0.07 -0.00 -0.16 -0.04 1.49 1.21 1xtoA1 ILE 84 HG13 0.01 0.00 -0.47 -0.04 1.21 0.71 1xtoA1 ILE 84 HG23 0.03 0.00 -0.18 -0.04 0.93 0.74 1xtoA1 ILE 84 HD13 -0.15 0.01 -0.19 -0.04 0.88 0.52 1xtoA1 VAL 85 H 0.07 0.84 0.43 -0.55 8.24 9.03 1xtoA1 VAL 85 HA 0.17 0.19 1.04 -0.75 4.13 4.78 1xtoA1 VAL 85 HB -0.01 -0.01 0.14 -0.04 2.12 2.20 1xtoA1 VAL 85 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.73 1xtoA1 VAL 85 HG23 -0.22 -0.01 -0.14 -0.04 0.95 0.55 1xtoA1 LEU 86 H 0.12 0.89 0.39 -0.55 8.37 9.23 1xtoA1 LEU 86 HA 0.06 0.08 1.14 -0.75 4.35 4.88 1xtoA1 LEU 86 HB2 0.11 0.00 0.18 -0.04 1.64 1.89 1xtoA1 LEU 86 HB3 0.08 0.12 0.12 -0.04 1.64 1.92 1xtoA1 LEU 86 HG 0.11 0.01 -0.22 -0.04 1.64 1.49 1xtoA1 LEU 86 HD13 0.09 -0.00 -0.09 -0.04 0.93 0.89 1xtoA1 LEU 86 HD23 0.05 0.02 -0.06 -0.04 0.89 0.87 1xtoA1 LEU 87 H -0.02 0.14 0.16 -0.55 8.37 8.10 1xtoA1 LEU 87 HA -0.03 0.20 0.70 -0.75 4.35 4.47 1xtoA1 LEU 87 HB2 -0.17 -0.08 0.07 -0.04 1.64 1.42 1xtoA1 LEU 87 HB3 -0.17 0.05 0.16 -0.04 1.64 1.65 1xtoA1 LEU 87 HG -0.10 0.20 -0.01 -0.04 1.64 1.69 1xtoA1 LEU 87 HD13 0.02 -0.02 -0.27 -0.04 0.93 0.62 1xtoA1 LEU 87 HD23 -0.20 -0.01 -0.05 -0.04 0.89 0.59 1xtoA1 ASP 88 H 0.02 0.18 -0.11 -0.55 8.40 7.95 1xtoA1 ASP 88 HA 0.03 0.45 0.46 -0.75 4.63 4.82 1xtoA1 ASP 88 HB2 0.03 -0.10 0.20 -0.04 2.71 2.81 1xtoA1 ASP 88 HB3 -0.02 0.26 0.17 -0.04 2.70 3.06 1xtoA1 SER 89 H 0.05 0.19 0.13 -0.55 8.46 8.28 1xtoA1 SER 89 HA 0.14 0.29 0.93 -0.75 4.49 5.10 1xtoA1 SER 89 HB2 0.19 0.01 0.13 -0.04 3.95 4.25 1xtoA1 SER 89 HB3 0.07 0.06 0.03 -0.04 3.93 4.05 1xtoA1 GLN 90 H 0.19 0.10 -0.22 -0.55 8.47 7.99 1xtoA1 GLN 90 HA 0.15 0.09 0.51 -0.75 4.36 4.36 1xtoA1 GLN 90 HB2 0.31 0.06 0.01 -0.04 2.15 2.50 1xtoA1 GLN 90 HB3 -0.06 -0.14 0.00 -0.04 2.02 1.79 1xtoA1 GLN 90 HG2 0.03 0.00 0.06 -0.04 2.40 2.45 1xtoA1 GLN 90 HG3 0.06 -0.01 0.03 -0.04 2.39 2.43 1xtoA1 GLN 90 HE21 0.05 0.10 -0.03 -0.04 6.97 7.05 1xtoA1 GLN 90 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.65 1xtoA1 ILE 91 H 0.07 0.16 0.19 -0.55 8.25 8.12 1xtoA1 ILE 91 HA 0.07 0.17 0.40 -0.75 4.18 4.06 1xtoA1 ILE 91 HB -0.08 -0.04 0.15 -0.04 1.89 1.88 1xtoA1 ILE 91 HG12 -0.51 0.08 0.06 -0.04 1.49 1.09 1xtoA1 ILE 91 HG13 -0.02 -0.05 0.13 -0.04 1.21 1.22 1xtoA1 ILE 91 HG23 -0.16 0.02 -0.09 -0.04 0.93 0.66 1xtoA1 ILE 91 HD13 -0.19 0.02 0.03 -0.04 0.88 0.70 1xtoA1 ASP 92 H -0.15 0.08 -0.15 -0.55 8.40 7.63 1xtoA1 ASP 92 HA -0.08 0.13 0.53 -0.75 4.63 4.46 1xtoA1 ASP 92 HB2 -0.34 -0.01 0.05 -0.04 2.71 2.37 1xtoA1 ASP 92 HB3 -0.15 0.04 0.17 -0.04 2.70 2.73 1xtoA1 HIS 93 H -0.01 0.33 -0.67 -0.55 8.41 7.51 1xtoA1 HIS 93 HA 0.05 0.26 0.71 -0.75 4.63 4.89 1xtoA1 HIS 93 HB2 0.06 0.03 -0.12 -0.04 3.26 3.19 1xtoA1 HIS 93 HB3 0.05 -0.02 0.07 -0.04 3.20 3.25 1xtoA1 HIS 93 HD2 0.07 0.22 -0.13 -0.04 6.97 7.08 1xtoA1 HIS 93 HE1 0.00 0.04 -0.10 -0.04 7.75 7.65 1xtoA1 THR 94 H 0.11 0.08 -0.01 -0.55 8.28 7.92 1xtoA1 THR 94 HA 0.04 0.11 0.98 -0.75 4.39 4.76 1xtoA1 THR 94 HB -0.05 -0.02 0.06 -0.04 4.32 4.27 1xtoA1 THR 94 HG23 0.11 -0.03 -0.21 -0.04 1.22 1.06 1xtoA1 THR 95 H 0.09 0.27 0.19 -0.55 8.28 8.28 1xtoA1 THR 95 HA 0.18 0.07 0.44 -0.75 4.39 4.33 1xtoA1 THR 95 HB 0.01 -0.04 0.09 -0.04 4.32 4.35 1xtoA1 THR 95 HG23 -0.00 -0.00 -0.06 -0.04 1.22 1.12 1xtoA1 GLY 96 H 0.01 0.45 -0.56 -0.55 8.43 7.78 1xtoA1 GLY 96 HA2 -0.04 -0.01 0.14 -0.51 4.01 3.59 1xtoA1 GLY 96 HA3 -0.03 0.04 -0.13 -0.51 4.01 3.38 1xtoA1 LEU 97 H -0.07 0.27 -0.46 -0.55 8.37 7.57 1xtoA1 LEU 97 HA -0.13 0.01 0.17 -0.75 4.35 3.65 1xtoA1 LEU 97 HB2 -0.19 0.11 0.03 -0.04 1.64 1.55 1xtoA1 LEU 97 HB3 -0.19 0.03 -0.10 -0.04 1.64 1.34 1xtoA1 LEU 97 HG -0.10 -0.03 0.02 -0.04 1.64 1.50 1xtoA1 LEU 97 HD13 -0.22 0.01 -0.07 -0.04 0.93 0.61 1xtoA1 LEU 97 HD23 -0.12 -0.01 -0.13 -0.04 0.89 0.59 1xtoA1 LEU 98 H -0.12 0.31 -0.25 -0.55 8.37 7.76 1xtoA1 LEU 98 HA -0.24 0.07 0.35 -0.75 4.35 3.77 1xtoA1 LEU 98 HB2 -0.08 0.11 0.08 -0.04 1.64 1.71 1xtoA1 LEU 98 HB3 -0.14 -0.04 0.03 -0.04 1.64 1.45 1xtoA1 LEU 98 HG -0.13 -0.02 0.06 -0.04 1.64 1.51 1xtoA1 LEU 98 HD13 0.11 -0.00 0.04 -0.04 0.93 1.04 1xtoA1 LEU 98 HD23 -0.12 0.01 0.01 -0.04 0.89 0.74 1xtoA1 SER 99 H -0.10 0.50 -0.34 -0.55 8.46 7.98 1xtoA1 SER 99 HA -0.11 0.05 0.50 -0.75 4.49 4.18 1xtoA1 SER 99 HB2 -0.06 0.16 0.05 -0.04 3.95 4.05 1xtoA1 SER 99 HB3 -0.05 -0.06 0.08 -0.04 3.93 3.86 1xtoA1 LEU 100 H -0.11 0.85 -0.34 -0.55 8.37 8.22 1xtoA1 LEU 100 HA 0.01 0.15 0.78 -0.75 4.35 4.54 1xtoA1 LEU 100 HB2 -0.09 0.08 -0.04 -0.04 1.64 1.55 1xtoA1 LEU 100 HB3 0.01 -0.01 0.02 -0.04 1.64 1.62 1xtoA1 LEU 100 HG -0.11 0.06 -0.30 -0.04 1.64 1.25 1xtoA1 LEU 100 HD13 -0.27 -0.02 -0.17 -0.04 0.93 0.42 1xtoA1 LEU 100 HD23 -0.05 0.02 -0.26 -0.04 0.89 0.56 1xtoA1 ARG 101 H -0.19 0.32 -0.28 -0.55 8.46 7.76 1xtoA1 ARG 101 HA -0.17 0.11 0.36 -0.75 4.34 3.88 1xtoA1 ARG 101 HB2 -1.21 -0.00 0.08 -0.04 1.90 0.73 1xtoA1 ARG 101 HB3 -0.59 0.08 0.14 -0.04 1.80 1.38 1xtoA1 ARG 101 HG2 -0.40 0.09 0.10 -0.04 1.67 1.42 1xtoA1 ARG 101 HG3 -0.57 -0.04 -0.21 -0.04 1.67 0.81 1xtoA1 ARG 101 HD2 -2.93 -0.02 -0.02 -0.04 3.22 0.21 1xtoA1 ARG 101 HD3 -0.91 0.05 0.07 -0.04 3.22 2.38 1xtoA1 GLU 102 H -0.08 0.13 -0.32 -0.55 8.60 7.78 1xtoA1 GLU 102 HA 0.13 0.09 0.40 -0.75 4.29 4.16 1xtoA1 GLU 102 HB2 0.01 -0.04 0.04 -0.04 2.09 2.07 1xtoA1 GLU 102 HB3 0.02 0.04 -0.05 -0.04 1.99 1.96 1xtoA1 GLU 102 HG2 0.05 -0.04 0.02 -0.04 2.34 2.33 1xtoA1 GLU 102 HG3 0.06 0.03 0.11 -0.04 2.34 2.50 1xtoA1 GLY 103 H 0.02 0.30 -0.81 -0.55 8.43 7.39 1xtoA1 GLY 103 HA2 0.01 0.18 0.80 -0.51 4.01 4.49 1xtoA1 GLY 103 HA3 0.04 -0.09 0.20 -0.51 4.01 3.64 1xtoA1 CYS 104 H -0.04 0.22 -0.11 -0.55 8.50 8.01 1xtoA1 CYS 104 HA -0.58 -0.04 0.26 -0.75 4.58 3.46 1xtoA1 CYS 104 HB2 0.04 0.06 0.13 -0.04 2.97 3.16 1xtoA1 CYS 104 HB3 -0.04 0.03 0.25 -0.04 2.97 3.17 1xtoA1 PRO 105 HA -0.12 0.36 0.51 -0.51 4.44 4.68 1xtoA1 PRO 105 HB2 -0.00 -0.07 -0.08 -0.04 2.28 2.08 1xtoA1 PRO 105 HB3 -0.01 -0.00 0.02 -0.04 2.02 1.99 1xtoA1 PRO 105 HG2 -0.01 -0.03 0.02 -0.04 2.03 1.97 1xtoA1 PRO 105 HG3 -0.00 -0.07 0.04 -0.04 2.03 1.96 1xtoA1 PRO 105 HD2 -0.03 0.06 0.45 -0.04 3.68 4.12 1xtoA1 PRO 105 HD3 -0.01 0.14 0.14 -0.04 3.65 3.87 1xtoA1 HIS 106 H 0.01 0.35 0.34 -0.55 8.41 8.55 1xtoA1 HIS 106 HA 0.06 0.25 0.81 -0.75 4.63 4.99 1xtoA1 HIS 106 HB2 -0.02 -0.04 -0.03 -0.04 3.26 3.13 1xtoA1 HIS 106 HB3 0.03 -0.08 -0.14 -0.04 3.20 2.97 1xtoA1 HIS 106 HD2 -0.06 -0.05 -0.24 -0.04 6.97 6.58 1xtoA1 HIS 106 HE1 0.02 -0.02 -0.12 -0.04 7.75 7.59 1xtoA1 GLN 107 H 0.23 0.26 0.11 -0.55 8.47 8.52 1xtoA1 GLN 107 HA 0.01 0.22 0.95 -0.75 4.36 4.78 1xtoA1 GLN 107 HB2 0.36 0.11 0.34 -0.04 2.15 2.92 1xtoA1 GLN 107 HB3 0.22 -0.03 0.07 -0.04 2.02 2.24 1xtoA1 GLN 107 HG2 0.02 -0.02 0.03 -0.04 2.40 2.38 1xtoA1 GLN 107 HG3 0.04 0.03 -0.06 -0.04 2.39 2.35 1xtoA1 GLN 107 HE21 0.22 -0.02 0.09 -0.04 6.97 7.23 1xtoA1 GLN 107 HE22 0.42 -0.12 0.12 -0.04 7.69 8.07 1xtoA1 VAL 108 H 0.03 0.37 0.07 -0.55 8.24 8.15 1xtoA1 VAL 108 HA 0.18 0.25 0.97 -0.75 4.13 4.78 1xtoA1 VAL 108 HB 0.29 -0.05 -0.05 -0.04 2.12 2.28 1xtoA1 VAL 108 HG13 0.15 -0.01 -0.23 -0.04 0.97 0.84 1xtoA1 VAL 108 HG23 -0.06 0.01 -0.21 -0.04 0.95 0.65 1xtoA1 TRP 109 H 0.36 0.93 0.47 -0.55 7.97 9.18 1xtoA1 TRP 109 HA -0.03 0.29 1.01 -0.75 4.62 5.14 1xtoA1 TRP 109 HB2 -0.11 0.03 0.08 -0.04 3.23 3.19 1xtoA1 TRP 109 HB3 -0.31 -0.04 0.01 -0.04 3.23 2.84 1xtoA1 TRP 109 HD1 -0.88 0.02 -0.19 -0.04 7.22 6.13 1xtoA1 TRP 109 HE1 -0.21 -0.00 -0.11 -0.04 10.20 9.83 1xtoA1 TRP 109 HE3 0.01 0.11 -0.23 -0.04 7.59 7.44 1xtoA1 TRP 109 HZ2 0.02 0.03 -0.03 -0.04 7.44 7.42 1xtoA1 TRP 109 HZ3 0.05 0.03 -0.00 -0.04 7.13 7.17 1xtoA1 TRP 109 HH2 0.04 -0.07 0.02 -0.04 7.19 7.15 1xtoA1 CYS 110 H 0.20 0.52 0.21 -0.55 8.50 8.89 1xtoA1 CYS 110 HA 0.14 0.15 0.56 -0.75 4.58 4.68 1xtoA1 CYS 110 HB2 0.14 0.01 0.09 -0.04 2.97 3.17 1xtoA1 CYS 110 HB3 0.19 0.03 -0.16 -0.04 2.97 2.99 1xtoA1 THR 111 H 0.12 0.24 0.15 -0.55 8.28 8.24 1xtoA1 THR 111 HA 0.18 -0.05 0.44 -0.75 4.39 4.21 1xtoA1 THR 111 HB 0.10 -0.15 0.20 -0.04 4.32 4.42 1xtoA1 THR 111 HG23 0.07 0.10 0.09 -0.04 1.22 1.44 1xtoA1 ASP 112 H 0.17 0.16 0.09 -0.55 8.40 8.27 1xtoA1 ASP 112 HA 0.07 0.12 0.29 -0.75 4.63 4.35 1xtoA1 ASP 112 HB2 0.26 0.01 0.07 -0.04 2.71 3.00 1xtoA1 ASP 112 HB3 0.10 0.04 0.12 -0.04 2.70 2.92 1xtoA1 VAL 114 HA 0.03 -0.11 0.27 -0.75 4.13 3.56 1xtoA1 VAL 114 HB 0.06 0.04 -0.06 -0.04 2.12 2.12 1xtoA1 VAL 114 HG13 0.07 -0.01 -0.29 -0.04 0.97 0.70 1xtoA1 VAL 114 HG23 0.05 0.04 0.02 -0.04 0.95 1.01 1xtoA1 HIS 115 H -0.11 0.69 -0.62 -0.55 8.41 7.83 1xtoA1 HIS 115 HA -0.50 -0.02 0.20 -0.75 4.63 3.55 1xtoA1 HIS 115 HB2 -1.37 0.08 -0.06 -0.04 3.26 1.87 1xtoA1 HIS 115 HB3 -1.14 0.05 -0.01 -0.04 3.20 2.05 1xtoA1 HIS 115 HD2 -1.02 0.01 -0.22 -0.04 6.97 5.70 1xtoA1 HIS 115 HE1 -0.77 0.02 -0.03 -0.04 7.75 6.94 1xtoA1 GLN 116 H -0.16 0.33 -0.05 -0.55 8.47 8.05 1xtoA1 GLN 116 HA -0.22 0.07 0.42 -0.75 4.36 3.87 1xtoA1 GLN 116 HB2 -0.07 0.24 0.07 -0.04 2.15 2.35 1xtoA1 GLN 116 HB3 0.03 -0.09 -0.01 -0.04 2.02 1.91 1xtoA1 GLN 116 HG2 0.02 -0.02 -0.08 -0.04 2.40 2.28 1xtoA1 GLN 116 HG3 0.01 -0.06 -0.15 -0.04 2.39 2.15 1xtoA1 GLN 116 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.89 1xtoA1 GLN 116 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.56 1xtoA1 ASP 117 H -0.02 0.22 -0.05 -0.55 8.40 8.00 1xtoA1 ASP 117 HA 0.02 -0.06 0.47 -0.75 4.63 4.31 1xtoA1 ASP 117 HB2 0.03 0.20 0.18 -0.04 2.71 3.07 1xtoA1 ASP 117 HB3 0.11 -0.02 0.03 -0.04 2.70 2.77 1xtoA1 LEU 118 H -0.10 0.58 -0.29 -0.55 8.37 8.02 1xtoA1 LEU 118 HA 0.01 0.33 0.51 -0.75 4.35 4.44 1xtoA1 LEU 118 HB2 0.03 0.07 -0.01 -0.04 1.64 1.70 1xtoA1 LEU 118 HB3 0.23 -0.13 0.19 -0.04 1.64 1.89 1xtoA1 LEU 118 HG 0.06 0.13 -0.07 -0.04 1.64 1.72 1xtoA1 LEU 118 HD13 0.12 -0.00 -0.09 -0.04 0.93 0.92 1xtoA1 LEU 118 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.77 1xtoA1 THR 119 H -0.13 0.29 -0.75 -0.55 8.28 7.13 1xtoA1 THR 119 HA -0.07 -0.01 0.72 -0.75 4.39 4.27 1xtoA1 THR 119 HB -0.17 -0.05 0.14 -0.04 4.32 4.20 1xtoA1 THR 119 HG23 -0.57 -0.02 -0.12 -0.04 1.22 0.47 1xtoA1 THR 120 H -0.00 0.17 -0.27 -0.55 8.28 7.63 1xtoA1 THR 120 HA 0.01 0.20 0.87 -0.75 4.39 4.72 1xtoA1 THR 120 HB 0.02 -0.02 0.10 -0.04 4.32 4.38 1xtoA1 THR 120 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.97 1xtoA1 GLY 121 H 0.11 0.08 0.23 -0.55 8.43 8.30 1xtoA1 GLY 121 HA2 0.13 0.05 0.42 -0.51 4.01 4.09 1xtoA1 GLY 121 HA3 0.39 0.10 0.38 -0.51 4.01 4.36 1xtoA1 PHE 122 H 0.27 0.42 -0.16 -0.55 8.34 8.32 1xtoA1 PHE 122 HA -0.22 0.17 0.65 -0.75 4.62 4.47 1xtoA1 PHE 122 HB2 -1.11 -0.03 -0.10 -0.04 3.15 1.86 1xtoA1 PHE 122 HB3 -0.09 -0.02 0.08 -0.04 3.06 2.99 1xtoA1 PHE 122 HD2 -0.14 0.08 -0.09 -0.04 7.28 7.09 1xtoA1 PHE 122 HE2 -0.10 -0.01 -0.11 -0.04 7.38 7.11 1xtoA1 PHE 122 HZ -0.11 -0.01 -0.04 -0.04 7.32 7.12 1xtoA1 PRO 123 HA -0.02 0.14 -0.04 -0.51 4.44 4.01 1xtoA1 PRO 123 HB2 0.04 -0.06 0.11 -0.04 2.28 2.32 1xtoA1 PRO 123 HB3 0.02 0.10 -0.19 -0.04 2.02 1.92 1xtoA1 PRO 123 HG2 0.06 -0.00 -0.05 -0.04 2.03 2.00 1xtoA1 PRO 123 HG3 0.05 0.07 -0.03 -0.04 2.03 2.08 1xtoA1 PRO 123 HD2 0.15 0.08 -0.05 -0.04 3.68 3.82 1xtoA1 PRO 123 HD3 0.08 0.49 -0.43 -0.04 3.65 3.74 1xtoA1 LEU 124 H -0.34 0.67 0.25 -0.55 8.37 8.40 1xtoA1 LEU 124 HA -0.30 0.03 0.33 -0.75 4.35 3.66 1xtoA1 LEU 124 HB2 -0.39 -0.01 0.15 -0.04 1.64 1.36 1xtoA1 LEU 124 HB3 -0.44 -0.02 -0.03 -0.04 1.64 1.11 1xtoA1 LEU 124 HG -1.76 0.06 -0.01 -0.04 1.64 -0.11 1xtoA1 LEU 124 HD13 -0.48 -0.03 -0.04 -0.04 0.93 0.34 1xtoA1 LEU 124 HD23 -0.62 -0.02 -0.05 -0.04 0.89 0.16 1xtoA1 PHE 125 H 0.11 0.46 0.00 -0.55 8.34 8.36 1xtoA1 PHE 125 HA -0.05 0.03 0.40 -0.75 4.62 4.25 1xtoA1 PHE 125 HB2 -0.18 0.14 0.10 -0.04 3.15 3.16 1xtoA1 PHE 125 HB3 -0.05 -0.01 -0.06 -0.04 3.06 2.90 1xtoA1 PHE 125 HD2 -0.08 0.10 0.02 -0.04 7.28 7.28 1xtoA1 PHE 125 HE2 0.03 -0.04 -0.16 -0.04 7.38 7.16 1xtoA1 PHE 125 HZ 0.11 -0.01 -0.15 -0.04 7.32 7.23 1xtoA1 ASN 126 H 0.08 0.08 -0.21 -0.55 8.53 7.94 1xtoA1 ASN 126 HA 0.08 0.02 0.29 -0.75 4.76 4.40 1xtoA1 ASN 126 HB2 0.07 0.16 0.11 -0.04 2.88 3.17 1xtoA1 ASN 126 HB3 0.10 -0.04 0.10 -0.04 2.79 2.91 1xtoA1 ASN 126 HD21 0.01 0.07 0.08 -0.04 7.03 7.14 1xtoA1 ASN 126 HD22 0.04 -0.05 0.05 -0.04 7.74 7.75 1xtoA1 LEU 128 HA 0.27 -0.10 0.28 -0.75 4.35 4.05 1xtoA1 LEU 128 HB2 -0.06 0.04 -0.01 -0.04 1.64 1.56 1xtoA1 LEU 128 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.50 1xtoA1 LEU 128 HG -0.19 0.28 0.10 -0.04 1.64 1.79 1xtoA1 LEU 128 HD13 -0.20 -0.04 -0.21 -0.04 0.93 0.43 1xtoA1 LEU 128 HD23 -0.40 -0.04 0.03 -0.04 0.89 0.44 1xtoA1 SER 129 H 0.13 0.61 -1.16 -0.55 8.46 7.50 1xtoA1 SER 129 HA 0.06 -0.03 0.26 -0.75 4.49 4.03 1xtoA1 SER 129 HB2 -0.06 -0.12 0.12 -0.04 3.95 3.85 1xtoA1 SER 129 HB3 0.03 0.20 0.20 -0.04 3.93 4.31 1xtoA1 HIS 130 H 0.31 0.20 -0.49 -0.55 8.41 7.88 1xtoA1 HIS 130 HA -0.05 0.06 0.55 -0.75 4.63 4.44 1xtoA1 HIS 130 HB2 -0.17 0.04 -0.00 -0.04 3.26 3.09 1xtoA1 HIS 130 HB3 -0.35 -0.06 0.17 -0.04 3.20 2.91 1xtoA1 HIS 130 HD2 -0.07 -0.04 -0.00 -0.04 6.97 6.80 1xtoA1 HIS 130 HE1 0.05 -0.01 0.00 -0.04 7.75 7.75 1xtoA1 TRP 131 H 0.26 0.41 -0.74 -0.55 7.97 7.36 1xtoA1 TRP 131 HA 0.02 0.07 0.89 -0.75 4.62 4.85 1xtoA1 TRP 131 HB2 0.01 0.20 0.13 -0.04 3.23 3.53 1xtoA1 TRP 131 HB3 -0.01 0.10 0.17 -0.04 3.23 3.45 1xtoA1 TRP 131 HD1 0.00 0.06 -0.07 -0.04 7.22 7.17 1xtoA1 TRP 131 HE1 0.01 -0.07 -0.07 -0.04 10.20 10.03 1xtoA1 TRP 131 HE3 0.08 -0.05 -0.25 -0.04 7.59 7.33 1xtoA1 TRP 131 HZ2 -0.00 -0.05 -0.03 -0.04 7.44 7.31 1xtoA1 TRP 131 HZ3 0.05 0.01 -0.11 -0.04 7.13 7.03 1xtoA1 TRP 131 HH2 -0.01 -0.05 -0.04 -0.04 7.19 7.04 1xtoA1 ASN 132 H 0.01 0.12 -0.04 -0.55 8.53 8.08 1xtoA1 ASN 132 HA 0.02 -0.04 0.32 -0.75 4.76 4.29 1xtoA1 ASN 132 HB2 0.05 -0.04 -0.00 -0.04 2.88 2.84 1xtoA1 ASN 132 HB3 0.07 0.17 -0.08 -0.04 2.79 2.90 1xtoA1 ASN 132 HD21 0.01 -0.07 -0.01 -0.04 7.03 6.92 1xtoA1 ASN 132 HD22 0.01 0.28 -0.16 -0.04 7.74 7.83 1xtoA1 GLY 133 H 0.02 0.10 -0.10 -0.55 8.43 7.90 1xtoA1 GLY 133 HA2 0.02 -0.06 0.34 -0.51 4.01 3.79 1xtoA1 GLY 133 HA3 0.02 0.16 0.58 -0.51 4.01 4.26 1xtoA1 GLY 134 H 0.07 0.57 -0.69 -0.55 8.43 7.83 1xtoA1 GLY 134 HA2 0.09 0.19 0.17 -0.51 4.01 3.96 1xtoA1 GLY 134 HA3 0.07 0.00 0.39 -0.51 4.01 3.97 1xtoA1 LEU 135 H 0.08 0.24 0.16 -0.55 8.37 8.30 1xtoA1 LEU 135 HA 0.04 0.13 0.98 -0.75 4.35 4.74 1xtoA1 LEU 135 HB2 -0.15 -0.03 0.03 -0.04 1.64 1.44 1xtoA1 LEU 135 HB3 -0.10 -0.04 -0.06 -0.04 1.64 1.39 1xtoA1 LEU 135 HG -0.14 0.02 -0.25 -0.04 1.64 1.22 1xtoA1 LEU 135 HD13 -0.71 -0.02 -0.18 -0.04 0.93 -0.01 1xtoA1 LEU 135 HD23 -0.01 0.02 -0.18 -0.04 0.89 0.68 1xtoA1 GLN 136 H 0.07 0.64 0.28 -0.55 8.47 8.91 1xtoA1 GLN 136 HA 0.10 0.14 0.87 -0.75 4.36 4.72 1xtoA1 GLN 136 HB2 -0.05 -0.06 0.19 -0.04 2.15 2.19 1xtoA1 GLN 136 HB3 -0.04 0.01 0.04 -0.04 2.02 1.99 1xtoA1 GLN 136 HG2 0.02 0.05 -0.14 -0.04 2.40 2.29 1xtoA1 GLN 136 HG3 0.03 0.04 -0.10 -0.04 2.39 2.31 1xtoA1 GLN 136 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.87 1xtoA1 GLN 136 HE22 0.01 0.02 -0.06 -0.04 7.69 7.61 1xtoA1 TRP 137 H 0.29 0.17 0.11 -0.55 7.97 8.00 1xtoA1 TRP 137 HA -0.02 0.13 0.46 -0.75 4.62 4.45 1xtoA1 TRP 137 HB2 -0.24 0.02 0.06 -0.04 3.23 3.03 1xtoA1 TRP 137 HB3 -0.32 -0.03 0.12 -0.04 3.23 2.96 1xtoA1 TRP 137 HD1 -0.11 0.05 -0.02 -0.04 7.22 7.09 1xtoA1 TRP 137 HE1 -0.16 0.69 -0.08 -0.04 10.20 10.60 1xtoA1 TRP 137 HE3 -0.66 0.02 -0.03 -0.04 7.59 6.87 1xtoA1 TRP 137 HZ2 -0.16 -0.09 -0.22 -0.04 7.44 6.92 1xtoA1 TRP 137 HZ3 -0.30 -0.01 -0.04 -0.04 7.13 6.74 1xtoA1 TRP 137 HH2 -0.17 -0.04 -0.05 -0.04 7.19 6.89 1xtoA1 ASN 138 H -0.34 0.58 0.34 -0.55 8.53 8.57 1xtoA1 ASN 138 HA -0.91 0.10 0.87 -0.75 4.76 4.07 1xtoA1 ASN 138 HB2 -2.45 -0.01 0.06 -0.04 2.88 0.44 1xtoA1 ASN 138 HB3 -1.68 -0.01 0.00 -0.04 2.79 1.06 1xtoA1 ASN 138 HD21 -0.45 -0.02 -0.03 -0.04 7.03 6.48 1xtoA1 ASN 138 HD22 -0.50 -0.02 -0.00 -0.04 7.74 7.17 1xtoA1 ARG 139 H -1.14 0.12 0.02 -0.55 8.46 6.90 1xtoA1 ARG 139 HA -0.17 0.26 0.36 -0.75 4.34 4.04 1xtoA1 ARG 139 HB2 -1.09 0.02 0.05 -0.04 1.90 0.83 1xtoA1 ARG 139 HB3 -0.42 -0.01 0.04 -0.04 1.80 1.37 1xtoA1 ARG 139 HG2 -0.02 -0.03 -0.41 -0.04 1.67 1.17 1xtoA1 ARG 139 HG3 0.21 -0.03 -0.09 -0.04 1.67 1.73 1xtoA1 ARG 139 HD2 -0.09 0.00 -0.06 -0.04 3.22 3.03 1xtoA1 ARG 139 HD3 0.06 -0.05 -0.06 -0.04 3.22 3.13 1xtoA1 ILE 140 H 0.10 0.22 -0.20 -0.55 8.25 7.81 1xtoA1 ILE 140 HA -0.06 0.19 0.76 -0.75 4.18 4.31 1xtoA1 ILE 140 HB 0.06 -0.14 -0.09 -0.04 1.89 1.68 1xtoA1 ILE 140 HG12 -0.49 0.05 -0.18 -0.04 1.49 0.82 1xtoA1 ILE 140 HG13 0.00 0.06 -0.30 -0.04 1.21 0.93 1xtoA1 ILE 140 HG23 0.09 0.03 -0.20 -0.04 0.93 0.81 1xtoA1 ILE 140 HD13 0.02 -0.02 -0.28 -0.04 0.88 0.56 1xtoA1 GLU 141 H 0.04 0.22 -0.12 -0.55 8.60 8.19 1xtoA1 GLU 141 HA 0.05 -0.07 0.34 -0.75 4.29 3.85 1xtoA1 GLU 141 HB2 0.08 0.21 0.02 -0.04 2.09 2.37 1xtoA1 GLU 141 HB3 0.05 -0.08 0.08 -0.04 1.99 2.00 1xtoA1 GLU 141 HG2 0.02 0.05 0.00 -0.04 2.34 2.38 1xtoA1 GLU 141 HG3 0.03 0.04 0.03 -0.04 2.34 2.41 1xtoA1 LEU 142 H 0.06 0.05 0.15 -0.55 8.37 8.08 1xtoA1 LEU 142 HA 0.08 0.14 0.33 -0.75 4.35 4.14 1xtoA1 LEU 142 HB2 0.05 -0.01 -0.01 -0.04 1.64 1.62 1xtoA1 LEU 142 HB3 0.06 -0.01 0.08 -0.04 1.64 1.72 1xtoA1 LEU 142 HG 0.05 -0.08 0.13 -0.04 1.64 1.70 1xtoA1 LEU 142 HD13 0.03 -0.00 -0.00 -0.04 0.93 0.92 1xtoA1 LEU 142 HD23 0.06 0.01 -0.05 -0.04 0.89 0.87 1xtoA1 GLU 143 H 0.07 0.03 -0.49 -0.55 8.60 7.66 1xtoA1 GLU 143 HA 0.08 0.22 0.82 -0.75 4.29 4.65 1xtoA1 GLU 143 HB2 0.05 0.02 0.05 -0.04 2.09 2.16 1xtoA1 GLU 143 HB3 0.05 -0.05 -0.15 -0.04 1.99 1.81 1xtoA1 GLU 143 HG2 0.05 0.05 -0.26 -0.04 2.34 2.14 1xtoA1 GLU 143 HG3 0.04 -0.01 -0.06 -0.04 2.34 2.26 1xtoA1 GLY 144 H 0.08 0.17 0.12 -0.55 8.43 8.25 1xtoA1 GLY 144 HA2 0.06 -0.02 0.30 -0.51 4.01 3.85 1xtoA1 GLY 144 HA3 0.08 0.14 0.87 -0.51 4.01 4.59 1xtoA1 SER 145 H 0.10 0.21 0.25 -0.55 8.46 8.47 1xtoA1 SER 145 HA 0.12 0.22 0.86 -0.75 4.49 4.94 1xtoA1 SER 145 HB2 -0.05 0.27 0.04 -0.04 3.95 4.17 1xtoA1 SER 145 HB3 0.02 -0.08 -0.20 -0.04 3.93 3.64 1xtoA1 PHE 146 H -0.27 0.55 0.35 -0.55 8.34 8.42 1xtoA1 PHE 146 HA 0.07 0.16 0.89 -0.75 4.62 4.99 1xtoA1 PHE 146 HB2 0.13 -0.04 0.10 -0.04 3.15 3.30 1xtoA1 PHE 146 HB3 0.13 0.03 -0.10 -0.04 3.06 3.08 1xtoA1 PHE 146 HD2 -0.23 -0.00 -0.23 -0.04 7.28 6.78 1xtoA1 PHE 146 HE2 -0.52 0.01 -0.15 -0.04 7.38 6.68 1xtoA1 PHE 146 HZ -0.46 0.00 -0.12 -0.04 7.32 6.70 1xtoA1 VAL 147 H 0.23 0.26 0.17 -0.55 8.24 8.35 1xtoA1 VAL 147 HA -0.03 0.16 0.78 -0.75 4.13 4.28 1xtoA1 VAL 147 HB 0.03 -0.08 0.00 -0.04 2.12 2.03 1xtoA1 VAL 147 HG13 -0.03 0.04 -0.16 -0.04 0.97 0.78 1xtoA1 VAL 147 HG23 -0.08 0.05 -0.15 -0.04 0.95 0.73 1xtoA1 ILE 148 H -0.06 0.24 0.11 -0.55 8.25 7.99 1xtoA1 ILE 148 HA -0.12 0.16 0.78 -0.75 4.18 4.25 1xtoA1 ILE 148 HB -0.16 0.01 0.04 -0.04 1.89 1.75 1xtoA1 ILE 148 HG12 -1.47 0.04 -0.09 -0.04 1.49 -0.06 1xtoA1 ILE 148 HG13 -1.97 0.04 -0.17 -0.04 1.21 -0.94 1xtoA1 ILE 148 HG23 0.01 -0.09 -0.09 -0.04 0.93 0.71 1xtoA1 ILE 148 HD13 -0.52 0.01 -0.12 -0.04 0.88 0.21 1xtoA1 ASP 149 H 0.14 0.18 0.12 -0.55 8.40 8.30 1xtoA1 ASP 149 HA 0.03 0.09 0.31 -0.75 4.63 4.31 1xtoA1 ASP 149 HB2 0.14 -0.01 0.13 -0.04 2.71 2.92 1xtoA1 ASP 149 HB3 0.07 0.05 -0.05 -0.04 2.70 2.73 1xtoA1 ALA 150 H 0.07 0.05 -0.24 -0.55 8.40 7.73 1xtoA1 ALA 150 HA -0.02 0.11 0.43 -0.75 4.34 4.12 1xtoA1 ALA 150 HB3 0.15 0.01 -0.02 -0.04 1.41 1.51 1xtoA1 CYS 151 H -0.02 0.22 -0.43 -0.55 8.50 7.72 1xtoA1 CYS 151 HA -0.09 0.17 0.86 -0.75 4.58 4.77 1xtoA1 CYS 151 HB2 -0.02 0.02 0.15 -0.04 2.97 3.08 1xtoA1 CYS 151 HB3 -0.09 -0.12 0.12 -0.04 2.97 2.84 1xtoA1 PRO 152 HA -0.05 0.15 0.39 -0.51 4.44 4.42 1xtoA1 PRO 152 HB2 -0.04 -0.00 0.06 -0.04 2.28 2.25 1xtoA1 PRO 152 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 1xtoA1 PRO 152 HG2 -0.06 -0.02 -0.05 -0.04 2.03 1.86 1xtoA1 PRO 152 HG3 -0.06 0.05 0.02 -0.04 2.03 2.01 1xtoA1 PRO 152 HD2 -0.10 0.06 0.09 -0.04 3.68 3.68 1xtoA1 PRO 152 HD3 -0.08 0.39 -0.17 -0.04 3.65 3.75 1xtoA1 ASN 153 H -0.10 0.02 -0.58 -0.55 8.53 7.33 1xtoA1 ASN 153 HA -0.09 0.20 0.78 -0.75 4.76 4.89 1xtoA1 ASN 153 HB2 -0.11 -0.00 0.01 -0.04 2.88 2.74 1xtoA1 ASN 153 HB3 -0.10 -0.12 0.13 -0.04 2.79 2.66 1xtoA1 ASN 153 HD21 -0.06 0.05 -0.06 -0.04 7.03 6.91 1xtoA1 ASN 153 HD22 -0.08 -0.03 -0.04 -0.04 7.74 7.54 1xtoA1 LEU 154 H -0.15 0.41 -0.07 -0.55 8.37 8.01 1xtoA1 LEU 154 HA -0.29 0.22 0.94 -0.75 4.35 4.46 1xtoA1 LEU 154 HB2 -0.22 0.07 0.15 -0.04 1.64 1.61 1xtoA1 LEU 154 HB3 -0.66 0.02 -0.08 -0.04 1.64 0.89 1xtoA1 LEU 154 HG -0.17 -0.17 -0.17 -0.04 1.64 1.09 1xtoA1 LEU 154 HD13 -0.12 0.00 -0.21 -0.04 0.93 0.57 1xtoA1 LEU 154 HD23 -0.24 0.06 -0.17 -0.04 0.89 0.50 1xtoA1 LYS 155 H -0.35 0.81 0.38 -0.55 8.42 8.70 1xtoA1 LYS 155 HA -0.27 0.21 0.97 -0.75 4.32 4.47 1xtoA1 LYS 155 HB2 -0.16 -0.04 -0.02 -0.04 1.87 1.61 1xtoA1 LYS 155 HB3 -0.18 -0.03 0.20 -0.04 1.79 1.74 1xtoA1 LYS 155 HG2 -0.13 0.04 -0.25 -0.04 1.46 1.08 1xtoA1 LYS 155 HG3 -0.10 0.00 -0.07 -0.04 1.46 1.25 1xtoA1 LYS 155 HD2 -0.08 -0.02 -0.06 -0.04 1.69 1.49 1xtoA1 LYS 155 HD3 -0.07 0.01 -0.09 -0.04 1.68 1.49 1xtoA1 LYS 155 HE2 -0.03 0.00 -0.11 -0.04 2.99 2.81 1xtoA1 LYS 155 HE3 -0.04 -0.01 -0.08 -0.04 2.99 2.81 1xtoA1 PHE 156 H -0.41 0.63 0.32 -0.55 8.34 8.33 1xtoA1 PHE 156 HA -0.29 0.17 0.92 -0.75 4.62 4.66 1xtoA1 PHE 156 HB2 -2.31 -0.03 0.10 -0.04 3.15 0.87 1xtoA1 PHE 156 HB3 -0.82 0.02 -0.04 -0.04 3.06 2.18 1xtoA1 PHE 156 HD2 -0.38 0.04 -0.07 -0.04 7.28 6.82 1xtoA1 PHE 156 HE2 -0.13 -0.01 -0.10 -0.04 7.38 7.11 1xtoA1 PHE 156 HZ -0.08 -0.00 -0.11 -0.04 7.32 7.08 1xtoA1 THR 157 H 0.02 0.26 0.13 -0.55 8.28 8.15 1xtoA1 THR 157 HA 0.08 0.24 0.91 -0.75 4.39 4.87 1xtoA1 THR 157 HB 0.06 0.01 0.10 -0.04 4.32 4.45 1xtoA1 THR 157 HG23 0.10 0.04 -0.09 -0.04 1.22 1.24 1xtoA1 PRO 158 HA 0.07 0.13 0.71 -0.51 4.44 4.84 1xtoA1 PRO 158 HB2 0.06 0.01 -0.10 -0.04 2.28 2.20 1xtoA1 PRO 158 HB3 0.17 -0.04 0.01 -0.04 2.02 2.12 1xtoA1 PRO 158 HG2 0.18 0.09 -0.05 -0.04 2.03 2.20 1xtoA1 PRO 158 HG3 0.30 -0.04 -0.12 -0.04 2.03 2.13 1xtoA1 PRO 158 HD2 0.23 0.24 0.09 -0.04 3.68 4.21 1xtoA1 PRO 158 HD3 0.37 -0.01 -0.17 -0.04 3.65 3.80 1xtoA1 PHE 159 H -0.28 0.29 0.09 -0.55 8.34 7.90 1xtoA1 PHE 159 HA 0.06 0.25 0.98 -0.75 4.62 5.16 1xtoA1 PHE 159 HB2 0.07 -0.00 0.05 -0.04 3.15 3.22 1xtoA1 PHE 159 HB3 0.08 0.06 -0.05 -0.04 3.06 3.11 1xtoA1 PHE 159 HD2 0.04 0.17 -0.13 -0.04 7.28 7.33 1xtoA1 PHE 159 HE2 -0.23 0.05 -0.04 -0.04 7.38 7.13 1xtoA1 PHE 159 HZ -0.51 0.01 -0.08 -0.04 7.32 6.70 1xtoA1 PRO 160 HA 0.03 -0.01 0.48 -0.51 4.44 4.43 1xtoA1 PRO 160 HB2 0.08 -0.05 0.02 -0.04 2.28 2.29 1xtoA1 PRO 160 HB3 0.08 0.04 0.13 -0.04 2.02 2.23 1xtoA1 PRO 160 HG2 0.16 -0.02 0.12 -0.04 2.03 2.26 1xtoA1 PRO 160 HG3 0.11 0.03 0.10 -0.04 2.03 2.23 1xtoA1 PRO 160 HD2 0.26 0.11 0.24 -0.04 3.68 4.24 1xtoA1 PRO 160 HD3 0.14 0.25 0.23 -0.04 3.65 4.23 1xtoA1 LEU 161 H 0.00 0.24 0.24 -0.55 8.37 8.31 1xtoA1 LEU 161 HA 0.09 0.11 0.89 -0.75 4.35 4.69 1xtoA1 LEU 161 HB2 -0.16 -0.14 0.07 -0.04 1.64 1.37 1xtoA1 LEU 161 HB3 -0.05 0.13 0.11 -0.04 1.64 1.79 1xtoA1 LEU 161 HG -0.06 0.13 0.01 -0.04 1.64 1.67 1xtoA1 LEU 161 HD13 0.04 -0.06 -0.14 -0.04 0.93 0.73 1xtoA1 LEU 161 HD23 0.21 -0.01 0.08 -0.04 0.89 1.12 1xtoA1 ARG 162 H 0.06 0.14 0.03 -0.55 8.46 8.13 1xtoA1 ARG 162 HA 0.03 -0.02 0.38 -0.75 4.34 3.98 1xtoA1 ARG 162 HB2 0.02 -0.02 0.19 -0.04 1.90 2.05 1xtoA1 ARG 162 HB3 0.02 0.04 0.05 -0.04 1.80 1.87 1xtoA1 ARG 162 HG2 0.03 0.01 0.04 -0.04 1.67 1.71 1xtoA1 ARG 162 HG3 0.04 -0.00 0.06 -0.04 1.67 1.72 1xtoA1 ARG 162 HD2 0.06 -0.00 0.04 -0.04 3.22 3.27 1xtoA1 ARG 162 HD3 0.04 0.02 0.08 -0.04 3.22 3.32 1xtoA1 SER 163 H 0.03 0.14 0.36 -0.55 8.46 8.44 1xtoA1 SER 163 HA 0.04 0.11 0.67 -0.75 4.49 4.56 1xtoA1 SER 163 HB2 0.02 -0.01 0.06 -0.04 3.95 3.98 1xtoA1 SER 163 HB3 0.05 -0.10 0.16 -0.04 3.93 4.01 1xtoA1 ALA 164 H 0.03 0.21 0.18 -0.55 8.40 8.29 1xtoA1 ALA 164 HA 0.00 0.13 0.98 -0.75 4.34 4.70 1xtoA1 ALA 164 HB3 0.00 0.04 0.03 -0.04 1.41 1.45 1xtoA1 ALA 165 H -0.08 0.13 0.11 -0.55 8.40 8.03 1xtoA1 ALA 165 HA -0.11 0.05 0.41 -0.75 4.34 3.93 1xtoA1 ALA 165 HB3 -0.31 -0.00 0.01 -0.04 1.41 1.07 1xtoA1 PRO 166 HA -0.13 0.17 0.45 -0.51 4.44 4.41 1xtoA1 PRO 166 HB2 -0.24 -0.04 0.05 -0.04 2.28 2.01 1xtoA1 PRO 166 HB3 -0.05 -0.04 0.10 -0.04 2.02 1.99 1xtoA1 PRO 166 HG2 -1.00 -0.07 0.02 -0.04 2.03 0.94 1xtoA1 PRO 166 HG3 -0.31 0.26 -0.11 -0.04 2.03 1.82 1xtoA1 PRO 166 HD2 -0.27 0.08 0.19 -0.04 3.68 3.63 1xtoA1 PRO 166 HD3 -0.11 0.07 0.10 -0.04 3.65 3.67 1xtoA1 PRO 167 HA -0.23 0.14 0.43 -0.51 4.44 4.27 1xtoA1 PRO 167 HB2 -0.04 0.05 0.05 -0.04 2.28 2.30 1xtoA1 PRO 167 HB3 -0.07 0.05 0.14 -0.04 2.02 2.10 1xtoA1 PRO 167 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1xtoA1 PRO 167 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 1xtoA1 PRO 167 HD2 -0.05 0.01 0.26 -0.04 3.68 3.86 1xtoA1 PRO 167 HD3 -0.07 0.20 0.18 -0.04 3.65 3.92 1xtoA1 TYR 168 H -0.32 -0.01 -0.58 -0.55 8.29 6.83 1xtoA1 TYR 168 HA -0.10 0.24 0.83 -0.75 4.56 4.78 1xtoA1 TYR 168 HB2 -0.08 0.09 0.10 -0.04 3.06 3.13 1xtoA1 TYR 168 HB3 -0.10 -0.04 -0.03 -0.04 2.98 2.77 1xtoA1 TYR 168 HD2 -0.07 -0.07 -0.13 -0.04 7.15 6.84 1xtoA1 TYR 168 HE2 0.03 -0.07 -0.03 -0.04 6.85 6.74 1xtoA1 SER 169 H -0.54 0.55 -0.14 -0.55 8.46 7.78 1xtoA1 SER 169 HA -0.36 0.10 0.55 -0.75 4.49 4.03 1xtoA1 SER 169 HB2 -0.63 -0.01 0.05 -0.04 3.95 3.32 1xtoA1 SER 169 HB3 -0.54 0.13 -0.03 -0.04 3.93 3.44 1xtoA1 PRO 170 HA -0.06 0.14 0.43 -0.51 4.44 4.43 1xtoA1 PRO 170 HB2 0.03 0.04 0.06 -0.04 2.28 2.37 1xtoA1 PRO 170 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 1xtoA1 PRO 170 HG2 0.13 0.03 -0.06 -0.04 2.03 2.08 1xtoA1 PRO 170 HG3 0.03 0.08 0.01 -0.04 2.03 2.11 1xtoA1 PRO 170 HD2 -0.17 0.02 0.22 -0.04 3.68 3.71 1xtoA1 PRO 170 HD3 -0.03 0.13 0.27 -0.04 3.65 3.98 1xtoA1 HIS 171 H -0.45 0.01 -0.67 -0.55 8.41 6.76 1xtoA1 HIS 171 HA -0.09 0.21 0.76 -0.75 4.63 4.75 1xtoA1 HIS 171 HB2 -0.31 0.14 0.18 -0.04 3.26 3.23 1xtoA1 HIS 171 HB3 -0.10 0.05 -0.09 -0.04 3.20 3.01 1xtoA1 HIS 171 HD2 -0.33 0.02 -0.04 -0.04 6.97 6.56 1xtoA1 HIS 171 HE1 -0.08 -0.03 -0.10 -0.04 7.75 7.49 1xtoA1 ARG 172 H -0.34 0.50 -0.20 -0.55 8.46 7.87 1xtoA1 ARG 172 HA -0.32 0.02 0.26 -0.75 4.34 3.55 1xtoA1 ARG 172 HB2 -0.39 0.13 -0.09 -0.04 1.90 1.50 1xtoA1 ARG 172 HB3 -0.45 0.21 0.06 -0.04 1.80 1.58 1xtoA1 ARG 172 HG2 -0.94 0.06 -0.07 -0.04 1.67 0.69 1xtoA1 ARG 172 HG3 -1.53 -0.00 -0.45 -0.04 1.67 -0.36 1xtoA1 ARG 172 HD2 -0.44 -0.02 -0.17 -0.04 3.22 2.56 1xtoA1 ARG 172 HD3 -0.33 0.04 -0.12 -0.04 3.22 2.78 1xtoA1 PHE 173 H -0.12 0.05 -0.45 -0.55 8.34 7.27 1xtoA1 PHE 173 HA -0.02 0.20 0.75 -0.75 4.62 4.80 1xtoA1 PHE 173 HB2 -0.01 -0.00 -0.03 -0.04 3.15 3.07 1xtoA1 PHE 173 HB3 -0.00 0.01 0.08 -0.04 3.06 3.11 1xtoA1 PHE 173 HD2 -0.01 0.05 -0.05 -0.04 7.28 7.22 1xtoA1 PHE 173 HE2 -0.01 -0.00 -0.05 -0.04 7.38 7.28 1xtoA1 PHE 173 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 1xtoA1 ASP 174 H 0.01 0.27 -0.52 -0.55 8.40 7.62 1xtoA1 ASP 174 HA 0.08 0.19 0.78 -0.75 4.63 4.92 1xtoA1 ASP 174 HB2 0.09 -0.07 -0.07 -0.04 2.71 2.62 1xtoA1 ASP 174 HB3 -0.06 -0.03 0.19 -0.04 2.70 2.76 1xtoA1 PRO 175 HA -0.01 -0.07 0.50 -0.51 4.44 4.35 1xtoA1 PRO 175 HB2 0.05 0.06 0.03 -0.04 2.28 2.37 1xtoA1 PRO 175 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 1xtoA1 PRO 175 HG2 0.07 -0.01 0.09 -0.04 2.03 2.15 1xtoA1 PRO 175 HG3 0.05 0.02 0.02 -0.04 2.03 2.08 1xtoA1 PRO 175 HD2 0.07 0.20 0.01 -0.04 3.68 3.93 1xtoA1 PRO 175 HD3 0.06 0.13 -0.34 -0.04 3.65 3.46 1xtoA1 HIS 176 H -0.02 0.08 0.26 -0.55 8.41 8.20 1xtoA1 HIS 176 HA -0.00 0.19 0.85 -0.75 4.63 4.92 1xtoA1 HIS 176 HB2 -0.11 -0.08 0.03 -0.04 3.26 3.06 1xtoA1 HIS 176 HB3 -0.06 0.05 0.08 -0.04 3.20 3.23 1xtoA1 HIS 176 HD2 -0.01 0.10 -0.53 -0.04 6.97 6.48 1xtoA1 HIS 176 HE1 -0.14 -0.07 -0.01 -0.04 7.75 7.48 1xtoA1 PRO 177 HA 0.06 0.01 0.59 -0.51 4.44 4.58 1xtoA1 PRO 177 HB2 0.05 0.05 0.05 -0.04 2.28 2.39 1xtoA1 PRO 177 HB3 0.05 0.03 0.12 -0.04 2.02 2.18 1xtoA1 PRO 177 HG2 0.03 0.01 0.13 -0.04 2.03 2.16 1xtoA1 PRO 177 HG3 0.03 0.05 0.10 -0.04 2.03 2.16 1xtoA1 PRO 177 HD2 0.05 0.08 0.25 -0.04 3.68 4.02 1xtoA1 PRO 177 HD3 0.06 0.17 0.17 -0.04 3.65 4.02 1xtoA1 GLY 178 H 0.04 0.12 0.13 -0.55 8.43 8.17 1xtoA1 GLY 178 HA2 0.04 0.07 0.22 -0.51 4.01 3.83 1xtoA1 GLY 178 HA3 0.06 0.16 0.78 -0.51 4.01 4.49 1xtoA1 ASP 179 H 0.05 0.22 -0.05 -0.55 8.40 8.07 1xtoA1 ASP 179 HA 0.06 0.05 0.42 -0.75 4.63 4.41 1xtoA1 ASP 179 HB2 0.04 0.08 0.13 -0.04 2.71 2.92 1xtoA1 ASP 179 HB3 0.02 -0.05 -0.18 -0.04 2.70 2.45 1xtoA1 ASN 180 H 0.01 0.11 0.02 -0.55 8.53 8.12 1xtoA1 ASN 180 HA -0.03 0.46 1.05 -0.75 4.76 5.48 1xtoA1 ASN 180 HB2 -0.01 0.10 0.11 -0.04 2.88 3.04 1xtoA1 ASN 180 HB3 -0.04 0.03 0.03 -0.04 2.79 2.77 1xtoA1 ASN 180 HD21 -0.00 0.01 -0.21 -0.04 7.03 6.79 1xtoA1 ASN 180 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.63 1xtoA1 LEU 181 H -0.09 0.56 0.25 -0.55 8.37 8.55 1xtoA1 LEU 181 HA -0.18 0.07 1.02 -0.75 4.35 4.51 1xtoA1 LEU 181 HB2 -0.17 0.28 -0.06 -0.04 1.64 1.65 1xtoA1 LEU 181 HB3 -0.06 -0.22 -0.16 -0.04 1.64 1.17 1xtoA1 LEU 181 HG -0.03 -0.02 -0.10 -0.04 1.64 1.45 1xtoA1 LEU 181 HD13 -0.05 0.02 -0.08 -0.04 0.93 0.78 1xtoA1 LEU 181 HD23 0.03 -0.03 -0.16 -0.04 0.89 0.69 1xtoA1 GLY 182 H -0.83 0.32 0.19 -0.55 8.43 7.57 1xtoA1 GLY 182 HA2 -0.52 0.05 0.66 -0.51 4.01 3.69 1xtoA1 GLY 182 HA3 -1.39 0.04 0.43 -0.51 4.01 2.57 1xtoA1 LEU 183 H -0.29 0.81 0.32 -0.55 8.37 8.67 1xtoA1 LEU 183 HA 0.01 0.18 0.80 -0.75 4.35 4.58 1xtoA1 LEU 183 HB2 0.06 -0.04 -0.09 -0.04 1.64 1.53 1xtoA1 LEU 183 HB3 0.19 0.03 0.00 -0.04 1.64 1.83 1xtoA1 LEU 183 HG 0.28 -0.02 -0.04 -0.04 1.64 1.81 1xtoA1 LEU 183 HD13 0.10 0.03 -0.12 -0.04 0.93 0.89 1xtoA1 LEU 183 HD23 0.12 -0.02 -0.11 -0.04 0.89 0.83 1xtoA1 VAL 185 HA -0.32 0.05 0.40 -0.75 4.13 3.51 1xtoA1 VAL 185 HB -0.13 -0.08 0.02 -0.04 2.12 1.88 1xtoA1 VAL 185 HG13 -0.81 -0.02 -0.16 -0.04 0.97 -0.06 1xtoA1 VAL 185 HG23 0.14 0.00 -0.23 -0.04 0.95 0.82 1xtoA1 GLU 186 H -0.31 0.49 0.35 -0.55 8.60 8.58 1xtoA1 GLU 186 HA -0.11 0.41 1.21 -0.75 4.29 5.05 1xtoA1 GLU 186 HB2 -0.07 0.06 -0.03 -0.04 2.09 2.01 1xtoA1 GLU 186 HB3 -0.13 -0.05 0.14 -0.04 1.99 1.90 1xtoA1 GLU 186 HG2 -0.10 -0.18 -0.61 -0.04 2.34 1.41 1xtoA1 GLU 186 HG3 -0.07 0.24 -0.21 -0.04 2.34 2.27 1xtoA1 ASP 187 H -0.11 0.77 0.18 -0.55 8.40 8.69 1xtoA1 ASP 187 HA -0.17 0.26 0.82 -0.75 4.63 4.78 1xtoA1 ASP 187 HB2 -0.14 0.08 0.13 -0.04 2.71 2.74 1xtoA1 ASP 187 HB3 -0.11 -0.21 0.32 -0.04 2.70 2.67 1xtoA1 THR 188 H -0.13 0.58 0.24 -0.55 8.28 8.41 1xtoA1 THR 188 HA -0.08 0.06 0.28 -0.75 4.39 3.90 1xtoA1 THR 188 HB -0.07 -0.01 0.02 -0.04 4.32 4.22 1xtoA1 THR 188 HG23 -0.10 0.03 -0.06 -0.04 1.22 1.05 1xtoA1 ARG 189 H -0.09 0.06 -0.28 -0.55 8.46 7.60 1xtoA1 ARG 189 HA -0.05 0.11 0.50 -0.75 4.34 4.14 1xtoA1 ARG 189 HB2 -0.08 -0.07 0.11 -0.04 1.90 1.82 1xtoA1 ARG 189 HB3 -0.06 0.04 -0.04 -0.04 1.80 1.70 1xtoA1 ARG 189 HG2 -0.05 0.02 0.03 -0.04 1.67 1.63 1xtoA1 ARG 189 HG3 -0.07 -0.03 0.02 -0.04 1.67 1.54 1xtoA1 ARG 189 HD2 -0.05 0.02 0.00 -0.04 3.22 3.15 1xtoA1 ARG 189 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.11 1xtoA1 THR 190 H -0.08 0.02 0.00 -0.55 8.28 7.68 1xtoA1 THR 190 HA -0.05 0.24 0.96 -0.75 4.39 4.79 1xtoA1 THR 190 HB -0.05 0.07 0.09 -0.04 4.32 4.39 1xtoA1 THR 190 HG23 -0.07 0.01 -0.00 -0.04 1.22 1.11 1xtoA1 GLY 191 H -0.07 0.95 0.24 -0.55 8.43 9.01 1xtoA1 GLY 191 HA2 -0.05 0.01 0.24 -0.51 4.01 3.71 1xtoA1 GLY 191 HA3 -0.04 0.18 0.82 -0.51 4.01 4.47 1xtoA1 GLY 192 H -0.06 -0.06 -0.08 -0.55 8.43 7.69 1xtoA1 GLY 192 HA2 -0.03 0.10 0.36 -0.51 4.01 3.93 1xtoA1 GLY 192 HA3 -0.06 -0.07 0.31 -0.51 4.01 3.68 1xtoA1 LYS 193 H -0.02 0.08 0.26 -0.55 8.42 8.18 1xtoA1 LYS 193 HA -0.04 0.38 1.28 -0.75 4.32 5.19 1xtoA1 LYS 193 HB2 0.01 0.02 0.30 -0.04 1.87 2.15 1xtoA1 LYS 193 HB3 0.03 0.06 -0.02 -0.04 1.79 1.82 1xtoA1 LYS 193 HG2 -0.03 -0.03 -0.04 -0.04 1.46 1.32 1xtoA1 LYS 193 HG3 -0.03 0.12 -0.32 -0.04 1.46 1.19 1xtoA1 LYS 193 HD2 -0.00 0.11 0.07 -0.04 1.69 1.82 1xtoA1 LYS 193 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1xtoA1 LYS 193 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.89 1xtoA1 LYS 193 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1xtoA1 LEU 194 H -0.02 0.81 0.38 -0.55 8.37 8.99 1xtoA1 LEU 194 HA 0.06 0.04 0.90 -0.75 4.35 4.60 1xtoA1 LEU 194 HB2 -0.02 -0.12 0.02 -0.04 1.64 1.48 1xtoA1 LEU 194 HB3 -0.01 0.06 0.17 -0.04 1.64 1.81 1xtoA1 LEU 194 HG -0.02 -0.06 -0.10 -0.04 1.64 1.43 1xtoA1 LEU 194 HD13 0.01 -0.01 -0.26 -0.04 0.93 0.63 1xtoA1 LEU 194 HD23 0.07 0.00 -0.11 -0.04 0.89 0.81 1xtoA1 PHE 195 H 0.20 0.84 0.39 -0.55 8.34 9.22 1xtoA1 PHE 195 HA 0.11 0.26 0.93 -0.75 4.62 5.16 1xtoA1 PHE 195 HB2 -0.02 0.01 -0.04 -0.04 3.15 3.06 1xtoA1 PHE 195 HB3 -0.02 -0.03 0.27 -0.04 3.06 3.24 1xtoA1 PHE 195 HD2 -0.05 -0.04 -0.13 -0.04 7.28 7.02 1xtoA1 PHE 195 HE2 -0.44 -0.04 -0.14 -0.04 7.38 6.72 1xtoA1 PHE 195 HZ -0.20 -0.10 -0.12 -0.04 7.32 6.85 1xtoA1 TYR 196 H -0.01 0.81 0.27 -0.55 8.29 8.81 1xtoA1 TYR 196 HA -0.09 0.20 0.97 -0.75 4.56 4.89 1xtoA1 TYR 196 HB2 -0.01 -0.00 -0.08 -0.04 3.06 2.92 1xtoA1 TYR 196 HB3 -0.06 -0.03 0.12 -0.04 2.98 2.97 1xtoA1 TYR 196 HD2 -0.02 0.07 0.01 -0.04 7.15 7.17 1xtoA1 TYR 196 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.71 1xtoA1 ALA 197 H -0.20 0.60 0.09 -0.55 8.40 8.34 1xtoA1 ALA 197 HA -0.43 0.07 0.64 -0.75 4.34 3.86 1xtoA1 ALA 197 HB3 -0.10 0.03 -0.07 -0.04 1.41 1.24 1xtoA1 PRO 198 HA -0.13 0.12 0.29 -0.51 4.44 4.21 1xtoA1 PRO 198 HB2 -0.22 -0.02 -0.02 -0.04 2.28 1.98 1xtoA1 PRO 198 HB3 -0.13 0.03 -0.04 -0.04 2.02 1.84 1xtoA1 PRO 198 HG2 -0.43 0.02 -0.12 -0.04 2.03 1.45 1xtoA1 PRO 198 HG3 -0.49 0.04 -0.06 -0.04 2.03 1.47 1xtoA1 PRO 198 HD2 -0.82 0.15 0.00 -0.04 3.68 2.97 1xtoA1 PRO 198 HD3 -2.14 0.13 -0.03 -0.04 3.65 1.57 1xtoA1 GLY 199 H -0.24 0.09 -0.83 -0.55 8.43 6.91 1xtoA1 GLY 199 HA2 -0.16 0.14 0.80 -0.51 4.01 4.28 1xtoA1 GLY 199 HA3 -0.15 -0.02 0.20 -0.51 4.01 3.53 1xtoA1 LEU 200 H 0.07 0.26 0.00 -0.55 8.37 8.16 1xtoA1 LEU 200 HA 0.07 0.12 0.88 -0.75 4.35 4.67 1xtoA1 LEU 200 HB2 0.07 0.04 0.03 -0.04 1.64 1.73 1xtoA1 LEU 200 HB3 0.07 -0.00 -0.17 -0.04 1.64 1.50 1xtoA1 LEU 200 HG 0.10 0.06 -0.17 -0.04 1.64 1.59 1xtoA1 LEU 200 HD13 0.17 0.00 -0.07 -0.04 0.93 0.98 1xtoA1 LEU 200 HD23 0.16 -0.02 -0.05 -0.04 0.89 0.94 1xtoA1 GLY 201 H -0.01 0.15 0.05 -0.55 8.43 8.07 1xtoA1 GLY 201 HA2 -0.42 0.05 0.54 -0.51 4.01 3.67 1xtoA1 GLY 201 HA3 -0.33 0.07 0.30 -0.51 4.01 3.54 1xtoA1 GLN 202 H -0.02 0.13 0.04 -0.55 8.47 8.08 1xtoA1 GLN 202 HA -0.00 0.10 0.47 -0.75 4.36 4.17 1xtoA1 GLN 202 HB2 -0.04 -0.04 -0.41 -0.04 2.15 1.61 1xtoA1 GLN 202 HB3 -0.01 -0.01 -0.04 -0.04 2.02 1.92 1xtoA1 GLN 202 HG2 -0.02 0.09 0.19 -0.04 2.40 2.63 1xtoA1 GLN 202 HG3 -0.01 -0.08 0.05 -0.04 2.39 2.31 1xtoA1 GLN 202 HE21 0.01 -0.06 0.12 -0.04 6.97 7.00 1xtoA1 GLN 202 HE22 0.01 0.15 -0.06 -0.04 7.69 7.75 1xtoA1 VAL 203 H 0.02 0.18 0.12 -0.55 8.24 8.01 1xtoA1 VAL 203 HA 0.04 0.06 0.56 -0.75 4.13 4.03 1xtoA1 VAL 203 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 1xtoA1 VAL 203 HG13 0.02 0.03 -0.03 -0.04 0.97 0.94 1xtoA1 VAL 203 HG23 0.03 0.02 -0.02 -0.04 0.95 0.94 1xtoA1 ASP 204 H 0.02 0.02 0.17 -0.55 8.40 8.05 1xtoA1 ASP 204 HA 0.02 0.29 0.84 -0.75 4.63 5.02 1xtoA1 ASP 204 HB2 0.02 -0.09 0.25 -0.04 2.71 2.84 1xtoA1 ASP 204 HB3 0.02 0.17 -0.06 -0.04 2.70 2.80 1xtoA1 GLU 205 H 0.01 0.15 0.19 -0.55 8.60 8.41 1xtoA1 GLU 205 HA 0.02 0.19 0.56 -0.75 4.29 4.31 1xtoA1 GLU 205 HB2 0.01 -0.01 0.16 -0.04 2.09 2.21 1xtoA1 GLU 205 HB3 0.01 0.01 0.07 -0.04 1.99 2.05 1xtoA1 GLU 205 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 1xtoA1 GLU 205 HG3 0.01 0.05 0.01 -0.04 2.34 2.36 1xtoA1 LYS 206 H 0.01 0.03 0.06 -0.55 8.42 7.97 1xtoA1 LYS 206 HA 0.01 0.15 0.43 -0.75 4.32 4.15 1xtoA1 LYS 206 HB2 0.02 -0.02 0.11 -0.04 1.87 1.93 1xtoA1 LYS 206 HB3 0.02 -0.05 0.07 -0.04 1.79 1.79 1xtoA1 LYS 206 HG2 0.04 -0.00 0.01 -0.04 1.46 1.46 1xtoA1 LYS 206 HG3 0.01 0.09 -0.16 -0.04 1.46 1.36 1xtoA1 LYS 206 HD2 0.01 0.03 0.13 -0.04 1.69 1.82 1xtoA1 LYS 206 HD3 0.02 -0.05 0.04 -0.04 1.68 1.66 1xtoA1 LYS 206 HE2 0.02 -0.00 0.02 -0.04 2.99 2.99 1xtoA1 LYS 206 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 1xtoA1 LEU 207 H -0.01 -0.15 -0.39 -0.55 8.37 7.28 1xtoA1 LEU 207 HA -0.15 0.19 0.45 -0.75 4.35 4.09 1xtoA1 LEU 207 HB2 -0.01 -0.41 0.15 -0.04 1.64 1.34 1xtoA1 LEU 207 HB3 -0.07 0.14 -0.01 -0.04 1.64 1.67 1xtoA1 LEU 207 HG 0.02 -0.01 0.02 -0.04 1.64 1.63 1xtoA1 LEU 207 HD13 0.10 -0.00 0.02 -0.04 0.93 1.01 1xtoA1 LEU 207 HD23 -0.17 0.05 -0.04 -0.04 0.89 0.69 1xtoA1 LEU 208 H -0.01 0.17 -0.03 -0.55 8.37 7.95 1xtoA1 LEU 208 HA 0.02 0.08 0.32 -0.75 4.35 4.02 1xtoA1 LEU 208 HB2 0.07 -0.02 0.10 -0.04 1.64 1.75 1xtoA1 LEU 208 HB3 0.14 0.06 -0.01 -0.04 1.64 1.79 1xtoA1 LEU 208 HG 0.04 -0.08 0.12 -0.04 1.64 1.68 1xtoA1 LEU 208 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 1xtoA1 LEU 208 HD23 0.18 0.01 -0.01 -0.04 0.89 1.03 1xtoA1 ALA 209 H 0.03 0.18 -0.53 -0.55 8.40 7.53 1xtoA1 ALA 209 HA 0.11 0.00 0.14 -0.75 4.34 3.84 1xtoA1 ALA 209 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 1xtoA1 HIS 212 HA 0.21 -0.00 0.30 -0.75 4.63 4.38 1xtoA1 HIS 212 HB2 0.01 0.07 -0.31 -0.04 3.26 2.99 1xtoA1 HIS 212 HB3 -0.01 -0.09 0.02 -0.04 3.20 3.08 1xtoA1 HIS 212 HD2 -0.18 -0.03 0.10 -0.04 6.97 6.82 1xtoA1 HIS 212 HE1 -0.33 -0.14 -0.05 -0.04 7.75 7.18 1xtoA1 GLY 213 H 0.05 0.29 -0.32 -0.55 8.43 7.90 1xtoA1 GLY 213 HA2 0.04 0.07 0.57 -0.51 4.01 4.18 1xtoA1 GLY 213 HA3 0.03 -0.05 0.30 -0.51 4.01 3.77 1xtoA1 ALA 214 H 0.00 0.20 -0.52 -0.55 8.40 7.55 1xtoA1 ALA 214 HA 0.03 0.10 0.88 -0.75 4.34 4.59 1xtoA1 ALA 214 HB3 0.02 0.02 -0.13 -0.04 1.41 1.27 1xtoA1 ASP 215 H 0.02 0.33 0.36 -0.55 8.40 8.56 1xtoA1 ASP 215 HA 0.02 0.20 0.64 -0.75 4.63 4.75 1xtoA1 ASP 215 HB2 0.00 -0.07 0.14 -0.04 2.71 2.74 1xtoA1 ASP 215 HB3 0.01 -0.01 0.10 -0.04 2.70 2.76 1xtoA1 CYS 216 H 0.04 0.34 0.21 -0.55 8.50 8.54 1xtoA1 CYS 216 HA 0.03 0.28 1.08 -0.75 4.58 5.21 1xtoA1 CYS 216 HB2 0.02 -0.01 -0.08 -0.04 2.97 2.86 1xtoA1 CYS 216 HB3 0.03 -0.10 0.10 -0.04 2.97 2.96 1xtoA1 LEU 217 H 0.03 1.07 0.31 -0.55 8.37 9.24 1xtoA1 LEU 217 HA 0.19 0.14 0.98 -0.75 4.35 4.91 1xtoA1 LEU 217 HB2 -0.06 0.07 0.20 -0.04 1.64 1.81 1xtoA1 LEU 217 HB3 -0.07 -0.08 0.01 -0.04 1.64 1.47 1xtoA1 LEU 217 HG -0.14 0.04 -0.29 -0.04 1.64 1.21 1xtoA1 LEU 217 HD13 -0.68 0.02 -0.09 -0.04 0.93 0.14 1xtoA1 LEU 217 HD23 -0.44 0.00 -0.10 -0.04 0.89 0.31 1xtoA1 LEU 218 H 0.22 0.77 0.20 -0.55 8.37 9.01 1xtoA1 LEU 218 HA 0.12 0.22 0.90 -0.75 4.35 4.83 1xtoA1 LEU 218 HB2 0.15 0.00 -0.00 -0.04 1.64 1.75 1xtoA1 LEU 218 HB3 0.38 -0.15 0.22 -0.04 1.64 2.06 1xtoA1 LEU 218 HG 0.06 -0.01 -0.11 -0.04 1.64 1.54 1xtoA1 LEU 218 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.74 1xtoA1 LEU 218 HD23 0.13 0.04 -0.18 -0.04 0.89 0.83 1xtoA1 VAL 219 H 0.10 0.37 -0.00 -0.55 8.24 8.16 1xtoA1 VAL 219 HA 0.08 0.10 0.60 -0.75 4.13 4.16 1xtoA1 VAL 219 HB 0.07 -0.01 0.04 -0.04 2.12 2.18 1xtoA1 VAL 219 HG13 0.14 -0.02 -0.15 -0.04 0.97 0.90 1xtoA1 VAL 219 HG23 0.05 0.02 -0.16 -0.04 0.95 0.81 1xtoA1 ASP 220 H 0.04 0.16 0.13 -0.55 8.40 8.19 1xtoA1 ASP 220 HA 0.09 0.26 0.72 -0.75 4.63 4.94 1xtoA1 ASP 220 HB2 0.05 0.07 0.15 -0.04 2.71 2.94 1xtoA1 ASP 220 HB3 -0.06 -0.18 -0.08 -0.04 2.70 2.33 1xtoA1 GLY 221 H 0.12 0.68 -0.00 -0.55 8.43 8.68 1xtoA1 GLY 221 HA2 0.08 0.21 0.67 -0.51 4.01 4.46 1xtoA1 GLY 221 HA3 0.08 -0.03 0.17 -0.51 4.01 3.73 1xtoA1 THR 222 H 0.12 0.21 -0.22 -0.55 8.28 7.83 1xtoA1 THR 222 HA 0.07 0.08 0.54 -0.75 4.39 4.33 1xtoA1 THR 222 HB 0.09 -0.05 -0.01 -0.04 4.32 4.31 1xtoA1 THR 222 HG23 0.06 -0.02 -0.01 -0.04 1.22 1.21 1xtoA1 LEU 223 H 0.07 0.28 -0.15 -0.55 8.37 8.03 1xtoA1 LEU 223 HA 0.09 0.10 0.95 -0.75 4.35 4.73 1xtoA1 LEU 223 HB2 0.06 0.02 -0.19 -0.04 1.64 1.48 1xtoA1 LEU 223 HB3 0.08 -0.08 0.03 -0.04 1.64 1.62 1xtoA1 LEU 223 HG 0.05 0.13 -0.15 -0.04 1.64 1.62 1xtoA1 LEU 223 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.88 1xtoA1 LEU 223 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.80 1xtoA1 TRP 224 H 0.26 0.09 0.17 -0.55 7.97 7.95 1xtoA1 TRP 224 HA 0.01 0.18 0.55 -0.75 4.62 4.61 1xtoA1 TRP 224 HB2 -0.00 0.01 0.15 -0.04 3.23 3.34 1xtoA1 TRP 224 HB3 -0.00 -0.04 0.17 -0.04 3.23 3.32 1xtoA1 TRP 224 HD1 0.01 0.11 0.00 -0.04 7.22 7.30 1xtoA1 TRP 224 HE1 0.01 0.13 -0.00 -0.04 10.20 10.29 1xtoA1 TRP 224 HE3 0.00 -0.05 -0.06 -0.04 7.59 7.44 1xtoA1 TRP 224 HZ2 0.01 0.07 -0.00 -0.04 7.44 7.48 1xtoA1 TRP 224 HZ3 0.01 0.01 -0.02 -0.04 7.13 7.09 1xtoA1 TRP 224 HH2 0.01 0.04 -0.01 -0.04 7.19 7.18 1xtoA1 GLU 225 H 0.21 0.08 0.06 -0.55 8.60 8.41 1xtoA1 GLU 225 HA -0.28 0.22 0.95 -0.75 4.29 4.43 1xtoA1 GLU 225 HB2 0.28 0.03 -0.01 -0.04 2.09 2.35 1xtoA1 GLU 225 HB3 0.09 -0.06 -0.10 -0.04 1.99 1.88 1xtoA1 GLU 225 HG2 0.02 0.08 -0.02 -0.04 2.34 2.38 1xtoA1 GLU 225 HG3 -0.07 -0.06 0.01 -0.04 2.34 2.18 1xtoA1 ASP 226 H -0.10 0.25 0.11 -0.55 8.40 8.12 1xtoA1 ASP 226 HA -0.00 -0.01 0.33 -0.75 4.63 4.20 1xtoA1 ASP 226 HB2 -0.03 0.03 0.15 -0.04 2.71 2.81 1xtoA1 ASP 226 HB3 -0.03 0.03 0.08 -0.04 2.70 2.74 1xtoA1 ASP 227 H 0.01 0.01 -0.67 -0.55 8.40 7.21 1xtoA1 ASP 227 HA 0.03 0.21 0.97 -0.75 4.63 5.09 1xtoA1 ASP 227 HB2 0.02 0.11 0.20 -0.04 2.71 3.00 1xtoA1 ASP 227 HB3 0.02 0.05 -0.06 -0.04 2.70 2.67 1xtoA1 GLU 228 H 0.05 0.36 -0.09 -0.55 8.60 8.37 1xtoA1 GLU 228 HA 0.09 0.02 0.29 -0.75 4.29 3.93 1xtoA1 GLU 228 HB2 0.06 0.09 0.11 -0.04 2.09 2.30 1xtoA1 GLU 228 HB3 0.06 -0.02 0.09 -0.04 1.99 2.08 1xtoA1 GLU 228 HG2 0.13 0.18 0.19 -0.04 2.34 2.79 1xtoA1 GLU 228 HG3 0.12 -0.08 0.14 -0.04 2.34 2.48 1xtoA1 GLN 230 HA 0.02 0.03 0.38 -0.75 4.36 4.04 1xtoA1 GLN 230 HB2 0.02 -0.01 0.16 -0.04 2.15 2.28 1xtoA1 GLN 230 HB3 0.03 -0.00 0.09 -0.04 2.02 2.09 1xtoA1 GLN 230 HG2 0.02 0.03 0.08 -0.04 2.40 2.48 1xtoA1 GLN 230 HG3 0.02 -0.02 0.03 -0.04 2.39 2.38 1xtoA1 GLN 230 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.90 1xtoA1 GLN 230 HE22 0.01 0.01 0.03 -0.04 7.69 7.70 1xtoA1 ARG 231 H 0.04 0.36 -0.32 -0.55 8.46 8.00 1xtoA1 ARG 231 HA 0.03 0.05 0.40 -0.75 4.34 4.06 1xtoA1 ARG 231 HB2 0.06 -0.03 0.17 -0.04 1.90 2.06 1xtoA1 ARG 231 HB3 0.05 -0.01 0.04 -0.04 1.80 1.83 1xtoA1 ARG 231 HG2 0.09 -0.04 0.02 -0.04 1.67 1.70 1xtoA1 ARG 231 HG3 0.06 0.01 0.03 -0.04 1.67 1.73 1xtoA1 ARG 231 HD2 0.05 0.19 0.04 -0.04 3.22 3.47 1xtoA1 ARG 231 HD3 0.09 -0.13 -0.13 -0.04 3.22 3.01 1xtoA1 ARG 232 H 0.03 0.48 0.22 -0.55 8.46 8.64 1xtoA1 ARG 232 HA 0.01 0.03 0.45 -0.75 4.34 4.08 1xtoA1 ARG 232 HB2 0.01 -0.05 0.04 -0.04 1.90 1.86 1xtoA1 ARG 232 HB3 0.01 -0.12 0.11 -0.04 1.80 1.75 1xtoA1 ARG 232 HG2 0.03 0.25 0.22 -0.04 1.67 2.14 1xtoA1 ARG 232 HG3 0.02 -0.12 0.13 -0.04 1.67 1.66 1xtoA1 ARG 232 HD2 0.01 -0.14 0.12 -0.04 3.22 3.17 1xtoA1 ARG 232 HD3 0.02 0.02 0.01 -0.04 3.22 3.22 1xtoA1 GLY 233 H 0.01 0.16 -0.54 -0.55 8.43 7.52 1xtoA1 GLY 233 HA2 0.01 0.11 0.28 -0.51 4.01 3.90 1xtoA1 GLY 233 HA3 0.00 0.09 0.41 -0.51 4.01 4.01 1xtoA1 VAL 234 H 0.00 -0.03 -0.12 -0.55 8.24 7.54 1xtoA1 VAL 234 HA -0.02 0.28 0.93 -0.75 4.13 4.56 1xtoA1 VAL 234 HB -0.03 -0.03 0.01 -0.04 2.12 2.03 1xtoA1 VAL 234 HG13 -0.02 0.02 -0.23 -0.04 0.97 0.71 1xtoA1 VAL 234 HG23 0.00 -0.02 -0.17 -0.04 0.95 0.71 1xtoA1 GLY 235 H 0.01 0.09 0.03 -0.55 8.43 8.00 1xtoA1 GLY 235 HA2 0.00 0.19 0.91 -0.51 4.01 4.61 1xtoA1 GLY 235 HA3 0.01 -0.01 0.20 -0.51 4.01 3.70 1xtoA1 THR 236 H 0.01 0.01 0.14 -0.55 8.28 7.89 1xtoA1 THR 236 HA 0.01 0.21 0.80 -0.75 4.39 4.66 1xtoA1 THR 236 HB 0.02 -0.11 0.17 -0.04 4.32 4.35 1xtoA1 THR 236 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 1xtoA1 ARG 237 H 0.02 -0.06 0.12 -0.55 8.46 7.98 1xtoA1 ARG 237 HA 0.03 0.10 0.31 -0.75 4.34 4.02 1xtoA1 ARG 237 HB2 0.03 0.01 0.00 -0.04 1.90 1.90 1xtoA1 ARG 237 HB3 0.03 -0.04 0.13 -0.04 1.80 1.87 1xtoA1 ARG 237 HG2 0.03 0.05 0.04 -0.04 1.67 1.75 1xtoA1 ARG 237 HG3 0.02 0.03 0.09 -0.04 1.67 1.77 1xtoA1 ARG 237 HD2 0.02 0.05 0.08 -0.04 3.22 3.33 1xtoA1 ARG 237 HD3 0.02 -0.20 0.16 -0.04 3.22 3.15 1xtoA1 THR 238 H 0.04 0.15 0.09 -0.55 8.28 8.01 1xtoA1 THR 238 HA 0.03 0.01 0.59 -0.75 4.39 4.27 1xtoA1 THR 238 HB 0.02 0.24 0.03 -0.04 4.32 4.57 1xtoA1 THR 238 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 1xtoA1 GLY 239 H 0.05 0.21 0.23 -0.55 8.43 8.38 1xtoA1 GLY 239 HA2 0.10 -0.06 0.43 -0.51 4.01 3.97 1xtoA1 GLY 239 HA3 0.06 0.05 0.49 -0.51 4.01 4.09 1xtoA1 ARG 240 H 0.10 -0.12 -0.25 -0.55 8.46 7.63 1xtoA1 ARG 240 HA 0.47 0.14 0.50 -0.75 4.34 4.68 1xtoA1 ARG 240 HB2 0.10 0.04 0.11 -0.04 1.90 2.11 1xtoA1 ARG 240 HB3 0.08 0.21 -0.39 -0.04 1.80 1.66 1xtoA1 ARG 240 HG2 0.08 0.03 -0.48 -0.04 1.67 1.26 1xtoA1 ARG 240 HG3 0.07 0.02 -0.11 -0.04 1.67 1.61 1xtoA1 ARG 240 HD2 0.05 -0.33 -0.01 -0.04 3.22 2.89 1xtoA1 ARG 240 HD3 0.04 -0.04 -0.02 -0.04 3.22 3.17 1xtoA1 GLU 241 H 0.04 -0.05 -0.08 -0.55 8.60 7.97 1xtoA1 GLU 241 HA -0.01 0.35 0.82 -0.75 4.29 4.70 1xtoA1 GLU 241 HB2 0.02 -0.09 0.07 -0.04 2.09 2.05 1xtoA1 GLU 241 HB3 0.01 0.04 0.07 -0.04 1.99 2.07 1xtoA1 GLU 241 HG2 0.04 0.15 -0.17 -0.04 2.34 2.31 1xtoA1 GLU 241 HG3 0.04 -0.07 -0.09 -0.04 2.34 2.18 1xtoA1 GLY 243 HA2 -0.24 -0.04 0.26 -0.51 4.01 3.47 1xtoA1 GLY 243 HA3 0.03 0.01 0.27 -0.51 4.01 3.81 1xtoA1 HIS 244 H -0.03 0.14 -0.08 -0.55 8.41 7.90 1xtoA1 HIS 244 HA 0.03 0.02 0.67 -0.75 4.63 4.60 1xtoA1 HIS 244 HB2 0.01 0.10 -0.00 -0.04 3.26 3.33 1xtoA1 HIS 244 HB3 0.02 -0.28 -0.77 -0.04 3.20 2.13 1xtoA1 HIS 244 HD2 0.02 -0.05 0.03 -0.04 6.97 6.92 1xtoA1 HIS 244 HE1 -0.02 -0.04 -0.30 -0.04 7.75 7.35 1xtoA1 LEU 245 H 0.12 0.02 0.13 -0.55 8.37 8.10 1xtoA1 LEU 245 HA 0.03 -0.10 0.47 -0.75 4.35 3.99 1xtoA1 LEU 245 HB2 0.04 0.13 -0.04 -0.04 1.64 1.73 1xtoA1 LEU 245 HB3 0.07 0.19 0.23 -0.04 1.64 2.09 1xtoA1 LEU 245 HG 0.01 0.06 0.01 -0.04 1.64 1.68 1xtoA1 LEU 245 HD13 -0.01 0.08 0.16 -0.04 0.93 1.13 1xtoA1 LEU 245 HD23 0.02 -0.03 -0.17 -0.04 0.89 0.67 1xtoA1 ALA 246 H -0.01 -0.09 0.03 -0.55 8.40 7.79 1xtoA1 ALA 246 HA -0.00 0.34 0.14 -0.75 4.34 4.07 1xtoA1 ALA 246 HB3 -0.12 0.05 -0.27 -0.04 1.41 1.03 1xtoA1 GLN 247 H -0.16 0.22 0.31 -0.55 8.47 8.30 1xtoA1 GLN 247 HA -0.04 0.21 1.06 -0.75 4.36 4.83 1xtoA1 GLN 247 HB2 0.05 -0.10 0.11 -0.04 2.15 2.16 1xtoA1 GLN 247 HB3 0.04 0.06 0.09 -0.04 2.02 2.16 1xtoA1 GLN 247 HG2 0.08 0.02 -0.05 -0.04 2.40 2.41 1xtoA1 GLN 247 HG3 0.04 0.14 -0.07 -0.04 2.39 2.45 1xtoA1 GLN 247 HE21 0.07 -0.26 -0.24 -0.04 6.97 6.51 1xtoA1 GLN 247 HE22 0.05 0.30 -0.11 -0.04 7.69 7.89 1xtoA1 ASN 248 H -0.53 0.33 0.30 -0.55 8.53 8.09 1xtoA1 ASN 248 HA -0.44 0.06 0.40 -0.75 4.76 4.03 1xtoA1 ASN 248 HB2 -1.84 0.00 0.16 -0.04 2.88 1.17 1xtoA1 ASN 248 HB3 -0.65 -0.09 0.17 -0.04 2.79 2.19 1xtoA1 ASN 248 HD21 -0.24 -0.06 -0.01 -0.04 7.03 6.68 1xtoA1 ASN 248 HD22 -0.37 0.02 -0.01 -0.04 7.74 7.33 1xtoA1 GLY 249 H -0.20 -0.05 -0.33 -0.55 8.43 7.31 1xtoA1 GLY 249 HA2 -0.08 -0.07 0.03 -0.51 4.01 3.38 1xtoA1 GLY 249 HA3 -0.08 0.13 0.38 -0.51 4.01 3.94 1xtoA1 PRO 250 HA -0.04 0.08 0.37 -0.51 4.44 4.34 1xtoA1 PRO 250 HB2 -0.02 0.04 0.04 -0.04 2.28 2.29 1xtoA1 PRO 250 HB3 -0.02 0.07 0.11 -0.04 2.02 2.15 1xtoA1 PRO 250 HG2 -0.03 0.01 0.00 -0.04 2.03 1.98 1xtoA1 PRO 250 HG3 -0.02 0.04 0.07 -0.04 2.03 2.07 1xtoA1 PRO 250 HD2 -0.06 0.10 0.31 -0.04 3.68 3.99 1xtoA1 PRO 250 HD3 -0.04 0.11 0.20 -0.04 3.65 3.88 1xtoA1 GLY 251 H -0.02 0.21 0.11 -0.55 8.43 8.19 1xtoA1 GLY 251 HA2 -0.01 0.05 0.36 -0.51 4.01 3.90 1xtoA1 GLY 251 HA3 -0.02 0.11 0.51 -0.51 4.01 4.10 1xtoA1 GLY 252 H -0.04 -0.22 -0.80 -0.55 8.43 6.82 1xtoA1 GLY 252 HA2 -0.03 0.24 0.15 -0.51 4.01 3.86 1xtoA1 GLY 252 HA3 -0.06 0.01 -0.06 -0.51 4.01 3.38 1xtoA1 LEU 254 HA 0.05 0.04 0.23 -0.75 4.35 3.91 1xtoA1 LEU 254 HB2 0.01 0.11 -0.01 -0.04 1.64 1.71 1xtoA1 LEU 254 HB3 0.05 -0.00 -0.03 -0.04 1.64 1.61 1xtoA1 LEU 254 HG 0.05 -0.11 0.06 -0.04 1.64 1.60 1xtoA1 LEU 254 HD13 0.12 0.00 -0.14 -0.04 0.93 0.87 1xtoA1 LEU 254 HD23 0.09 0.01 -0.02 -0.04 0.89 0.93 1xtoA1 GLU 255 H 0.01 0.13 -1.60 -0.55 8.60 6.60 1xtoA1 GLU 255 HA 0.02 0.12 0.50 -0.75 4.29 4.19 1xtoA1 GLU 255 HB2 -0.01 -0.07 -0.08 -0.04 2.09 1.90 1xtoA1 GLU 255 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 1xtoA1 GLU 255 HG2 0.01 0.04 -0.05 -0.04 2.34 2.30 1xtoA1 GLU 255 HG3 0.00 0.07 0.01 -0.04 2.34 2.38 1xtoA1 VAL 256 H 0.04 0.52 0.23 -0.55 8.24 8.47 1xtoA1 VAL 256 HA 0.08 0.01 0.35 -0.75 4.13 3.81 1xtoA1 VAL 256 HB 0.12 -0.02 0.02 -0.04 2.12 2.19 1xtoA1 VAL 256 HG13 0.03 0.08 0.03 -0.04 0.97 1.07 1xtoA1 VAL 256 HG23 0.04 0.03 -0.19 -0.04 0.95 0.78 1xtoA1 LEU 257 H 0.08 0.10 -0.50 -0.55 8.37 7.51 1xtoA1 LEU 257 HA 0.26 0.09 0.29 -0.75 4.35 4.24 1xtoA1 LEU 257 HB2 0.07 0.10 -0.11 -0.04 1.64 1.66 1xtoA1 LEU 257 HB3 0.08 0.10 -0.05 -0.04 1.64 1.73 1xtoA1 LEU 257 HG 0.03 -0.09 -0.14 -0.04 1.64 1.39 1xtoA1 LEU 257 HD13 0.04 0.02 -0.11 -0.04 0.93 0.83 1xtoA1 LEU 257 HD23 -0.09 0.00 -0.11 -0.04 0.89 0.65 1xtoA1 ASP 258 H 0.09 0.38 -0.49 -0.55 8.40 7.83 1xtoA1 ASP 258 HA 0.06 0.09 0.33 -0.75 4.63 4.37 1xtoA1 ASP 258 HB2 0.03 0.08 0.12 -0.04 2.71 2.90 1xtoA1 ASP 258 HB3 0.02 -0.11 0.04 -0.04 2.70 2.61 1xtoA1 GLY 259 H 0.02 0.31 -0.40 -0.55 8.43 7.81 1xtoA1 GLY 259 HA2 -0.11 0.01 0.48 -0.51 4.01 3.89 1xtoA1 GLY 259 HA3 -0.27 -0.05 0.31 -0.51 4.01 3.50 1xtoA1 PHE 260 H 0.11 0.44 -0.86 -0.55 8.34 7.48 1xtoA1 PHE 260 HA 0.02 0.08 0.71 -0.75 4.62 4.68 1xtoA1 PHE 260 HB2 -0.05 0.12 0.11 -0.04 3.15 3.28 1xtoA1 PHE 260 HB3 -0.07 -0.02 0.05 -0.04 3.06 2.98 1xtoA1 PHE 260 HD2 -0.20 0.01 -0.03 -0.04 7.28 7.03 1xtoA1 PHE 260 HE2 -0.58 0.13 -0.01 -0.04 7.38 6.88 1xtoA1 PHE 260 HZ -0.41 -0.15 0.01 -0.04 7.32 6.73 1xtoA1 PRO 261 HA 0.07 0.20 0.63 -0.51 4.44 4.83 1xtoA1 PRO 261 HB2 0.03 -0.05 0.04 -0.04 2.28 2.26 1xtoA1 PRO 261 HB3 0.03 0.07 0.14 -0.04 2.02 2.23 1xtoA1 PRO 261 HG2 0.02 -0.08 0.10 -0.04 2.03 2.03 1xtoA1 PRO 261 HG3 0.00 -0.01 0.07 -0.04 2.03 2.05 1xtoA1 PRO 261 HD2 0.01 0.14 -0.15 -0.04 3.68 3.64 1xtoA1 PRO 261 HD3 0.01 0.33 0.03 -0.04 3.65 3.98 1xtoA1 ARG 262 H 0.06 0.13 -0.09 -0.55 8.46 8.01 1xtoA1 ARG 262 HA 0.04 0.06 0.56 -0.75 4.34 4.25 1xtoA1 ARG 262 HB2 0.04 -0.01 0.15 -0.04 1.90 2.04 1xtoA1 ARG 262 HB3 0.04 0.04 0.26 -0.04 1.80 2.10 1xtoA1 ARG 262 HG2 0.01 -0.04 0.05 -0.04 1.67 1.66 1xtoA1 ARG 262 HG3 0.02 -0.00 0.05 -0.04 1.67 1.70 1xtoA1 ARG 262 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 1xtoA1 ARG 262 HD3 0.02 0.03 -0.14 -0.04 3.22 3.10 1xtoA1 GLN 263 H 0.06 0.61 -0.29 -0.55 8.47 8.30 1xtoA1 GLN 263 HA 0.04 -0.03 0.49 -0.75 4.36 4.10 1xtoA1 GLN 263 HB2 0.04 0.04 -0.10 -0.04 2.15 2.10 1xtoA1 GLN 263 HB3 0.06 0.21 0.16 -0.04 2.02 2.41 1xtoA1 GLN 263 HG2 0.12 0.01 -0.53 -0.04 2.40 1.96 1xtoA1 GLN 263 HG3 0.07 -0.04 -0.28 -0.04 2.39 2.09 1xtoA1 GLN 263 HE21 0.19 -0.05 -0.00 -0.04 6.97 7.06 1xtoA1 GLN 263 HE22 0.05 0.13 -0.11 -0.04 7.69 7.72 1xtoA1 ARG 264 H 0.03 0.35 0.32 -0.55 8.46 8.62 1xtoA1 ARG 264 HA 0.04 0.11 0.62 -0.75 4.34 4.36 1xtoA1 ARG 264 HB2 0.03 0.01 0.19 -0.04 1.90 2.09 1xtoA1 ARG 264 HB3 0.04 -0.12 0.20 -0.04 1.80 1.88 1xtoA1 ARG 264 HG2 0.04 -0.03 -0.15 -0.04 1.67 1.50 1xtoA1 ARG 264 HG3 0.04 0.06 0.06 -0.04 1.67 1.79 1xtoA1 ARG 264 HD2 0.04 0.01 0.04 -0.04 3.22 3.27 1xtoA1 ARG 264 HD3 0.03 -0.05 -0.00 -0.04 3.22 3.16 1xtoA1 LYS 265 H 0.05 0.31 0.33 -0.55 8.42 8.55 1xtoA1 LYS 265 HA 0.03 0.25 1.14 -0.75 4.32 4.98 1xtoA1 LYS 265 HB2 0.03 -0.08 0.02 -0.04 1.87 1.79 1xtoA1 LYS 265 HB3 0.01 0.03 0.04 -0.04 1.79 1.84 1xtoA1 LYS 265 HG2 0.05 0.02 0.36 -0.04 1.46 1.85 1xtoA1 LYS 265 HG3 0.05 -0.05 -0.03 -0.04 1.46 1.40 1xtoA1 LYS 265 HD2 0.08 0.02 0.05 -0.04 1.69 1.80 1xtoA1 LYS 265 HD3 0.06 0.11 0.04 -0.04 1.68 1.85 1xtoA1 LYS 265 HE2 0.07 -0.00 0.31 -0.04 2.99 3.32 1xtoA1 LYS 265 HE3 0.05 -0.08 0.28 -0.04 2.99 3.19 1xtoA1 VAL 266 H 0.06 0.63 0.33 -0.55 8.24 8.71 1xtoA1 VAL 266 HA 0.07 0.30 1.11 -0.75 4.13 4.85 1xtoA1 VAL 266 HB 0.06 -0.06 -0.02 -0.04 2.12 2.07 1xtoA1 VAL 266 HG13 0.06 0.01 -0.23 -0.04 0.97 0.77 1xtoA1 VAL 266 HG23 0.05 -0.02 -0.21 -0.04 0.95 0.73 1xtoA1 LEU 267 H 0.08 0.62 0.30 -0.55 8.37 8.83 1xtoA1 LEU 267 HA 0.08 0.34 0.76 -0.75 4.35 4.78 1xtoA1 LEU 267 HB2 0.08 0.06 0.04 -0.04 1.64 1.78 1xtoA1 LEU 267 HB3 0.08 -0.06 -0.01 -0.04 1.64 1.61 1xtoA1 LEU 267 HG 0.08 -0.03 -0.25 -0.04 1.64 1.40 1xtoA1 LEU 267 HD13 0.06 0.05 -0.30 -0.04 0.93 0.70 1xtoA1 LEU 267 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.82 1xtoA1 ILE 268 H 0.10 0.67 0.23 -0.55 8.25 8.71 1xtoA1 ILE 268 HA 0.09 0.19 0.91 -0.75 4.18 4.62 1xtoA1 ILE 268 HB 0.11 0.01 -0.16 -0.04 1.89 1.82 1xtoA1 ILE 268 HG12 0.14 -0.19 0.16 -0.04 1.49 1.55 1xtoA1 ILE 268 HG13 0.07 0.02 0.12 -0.04 1.21 1.37 1xtoA1 ILE 268 HG23 0.22 0.05 -0.30 -0.04 0.93 0.86 1xtoA1 ILE 268 HD13 0.11 0.05 -0.02 -0.04 0.88 0.98 1xtoA1 HIS 269 H 0.12 0.19 0.15 -0.55 8.41 8.32 1xtoA1 HIS 269 HA 0.05 0.18 0.11 -0.75 4.63 4.22 1xtoA1 HIS 269 HB2 0.04 -0.07 -0.13 -0.04 3.26 3.06 1xtoA1 HIS 269 HB3 0.03 0.15 0.27 -0.04 3.20 3.61 1xtoA1 HIS 269 HD2 0.10 -0.00 0.01 -0.04 6.97 7.03 1xtoA1 HIS 269 HE1 0.00 0.02 -0.00 -0.04 7.75 7.73 1xtoA1 ILE 270 H -0.01 0.60 0.09 -0.55 8.25 8.38 1xtoA1 ILE 270 HA 0.01 0.26 0.43 -0.75 4.18 4.12 1xtoA1 ILE 270 HB -0.05 -0.07 -0.05 -0.04 1.89 1.68 1xtoA1 ILE 270 HG12 0.02 0.02 -0.13 -0.04 1.49 1.35 1xtoA1 ILE 270 HG13 0.04 0.08 -0.30 -0.04 1.21 1.00 1xtoA1 ILE 270 HG23 -0.07 0.08 -0.12 -0.04 0.93 0.79 1xtoA1 ILE 270 HD13 0.05 0.03 -0.12 -0.04 0.88 0.80 1xtoA1 ASN 271 H -0.03 0.48 0.32 -0.55 8.53 8.76 1xtoA1 ASN 271 HA -0.08 0.06 0.58 -0.75 4.76 4.57 1xtoA1 ASN 271 HB2 -0.01 0.11 0.04 -0.04 2.88 2.98 1xtoA1 ASN 271 HB3 -0.01 -0.06 0.06 -0.04 2.79 2.75 1xtoA1 ASN 271 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 1xtoA1 ASN 271 HD22 -0.03 0.08 -0.03 -0.04 7.74 7.72 1xtoA1 ASN 272 H -0.01 0.16 0.17 -0.55 8.53 8.30 1xtoA1 ASN 272 HA -0.22 0.19 0.34 -0.75 4.76 4.32 1xtoA1 ASN 272 HB2 0.15 -0.10 0.05 -0.04 2.88 2.93 1xtoA1 ASN 272 HB3 0.24 0.17 0.20 -0.04 2.79 3.36 1xtoA1 ASN 272 HD21 0.02 0.02 0.00 -0.04 7.03 7.02 1xtoA1 ASN 272 HD22 0.03 -0.03 -0.11 -0.04 7.74 7.59 1xtoA1 THR 273 H -0.02 0.00 -0.33 -0.55 8.28 7.39 1xtoA1 THR 273 HA -0.01 0.05 0.54 -0.75 4.39 4.21 1xtoA1 THR 273 HB 0.02 0.02 0.07 -0.04 4.32 4.40 1xtoA1 THR 273 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 1xtoA1 ASN 274 H -0.04 0.22 -0.19 -0.55 8.53 7.98 1xtoA1 ASN 274 HA 0.06 -0.15 0.44 -0.75 4.76 4.36 1xtoA1 ASN 274 HB2 0.01 0.30 0.33 -0.04 2.88 3.47 1xtoA1 ASN 274 HB3 -0.05 0.07 0.07 -0.04 2.79 2.84 1xtoA1 ASN 274 HD21 0.14 -0.02 -0.52 -0.04 7.03 6.59 1xtoA1 ASN 274 HD22 0.08 0.54 -0.57 -0.04 7.74 7.74 1xtoA1 PRO 275 HA -0.12 0.14 0.53 -0.51 4.44 4.48 1xtoA1 PRO 275 HB2 -0.34 -0.04 0.10 -0.04 2.28 1.96 1xtoA1 PRO 275 HB3 -0.20 0.06 0.17 -0.04 2.02 2.02 1xtoA1 PRO 275 HG2 -0.48 0.06 0.05 -0.04 2.03 1.61 1xtoA1 PRO 275 HG3 -0.51 0.03 0.11 -0.04 2.03 1.62 1xtoA1 PRO 275 HD2 0.16 -0.06 0.30 -0.04 3.68 4.03 1xtoA1 PRO 275 HD3 0.03 0.19 0.26 -0.04 3.65 4.09 1xtoA1 ILE 276 H -0.06 0.11 -0.43 -0.55 8.25 7.32 1xtoA1 ILE 276 HA -0.09 0.04 0.32 -0.75 4.18 3.70 1xtoA1 ILE 276 HB 0.01 0.10 0.05 -0.04 1.89 2.01 1xtoA1 ILE 276 HG12 0.00 -0.14 -0.19 -0.04 1.49 1.13 1xtoA1 ILE 276 HG13 -0.02 0.09 -0.46 -0.04 1.21 0.78 1xtoA1 ILE 276 HG23 0.07 -0.02 -0.14 -0.04 0.93 0.80 1xtoA1 ILE 276 HD13 0.07 0.03 -0.10 -0.04 0.88 0.84 1xtoA1 LEU 277 H -0.12 0.13 -0.86 -0.55 8.37 6.97 1xtoA1 LEU 277 HA -0.11 0.18 0.56 -0.75 4.35 4.23 1xtoA1 LEU 277 HB2 -0.29 0.26 -0.02 -0.04 1.64 1.54 1xtoA1 LEU 277 HB3 -0.38 -0.06 -0.10 -0.04 1.64 1.05 1xtoA1 LEU 277 HG -0.58 -0.01 -0.01 -0.04 1.64 1.00 1xtoA1 LEU 277 HD13 -0.18 0.02 -0.15 -0.04 0.93 0.57 1xtoA1 LEU 277 HD23 -1.33 0.00 -0.13 -0.04 0.89 -0.60 1xtoA1 ASP 278 H -0.08 0.33 -0.29 -0.55 8.40 7.82 1xtoA1 ASP 278 HA 0.00 0.23 0.74 -0.75 4.63 4.85 1xtoA1 ASP 278 HB2 -0.04 -0.05 -0.00 -0.04 2.71 2.58 1xtoA1 ASP 278 HB3 -0.07 0.02 0.15 -0.04 2.70 2.76 1xtoA1 GLU 279 H 0.01 0.67 0.20 -0.55 8.60 8.93 1xtoA1 GLU 279 HA -0.01 0.08 0.27 -0.75 4.29 3.86 1xtoA1 GLU 279 HB2 0.00 -0.16 0.16 -0.04 2.09 2.05 1xtoA1 GLU 279 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 1xtoA1 GLU 279 HG2 0.03 0.23 -0.20 -0.04 2.34 2.36 1xtoA1 GLU 279 HG3 0.01 -0.07 -0.12 -0.04 2.34 2.11 1xtoA1 ASN 280 H -0.01 0.07 -0.09 -0.55 8.53 7.95 1xtoA1 ASN 280 HA -0.02 0.16 0.62 -0.75 4.76 4.76 1xtoA1 ASN 280 HB2 -0.02 -0.00 0.16 -0.04 2.88 2.98 1xtoA1 ASN 280 HB3 -0.01 0.01 0.08 -0.04 2.79 2.82 1xtoA1 ASN 280 HD21 -0.01 -0.01 0.03 -0.04 7.03 6.99 1xtoA1 ASN 280 HD22 -0.02 0.01 0.10 -0.04 7.74 7.79 1xtoA1 SER 281 H -0.04 0.58 -0.14 -0.55 8.46 8.32 1xtoA1 SER 281 HA -0.06 0.23 1.04 -0.75 4.49 4.94 1xtoA1 SER 281 HB2 -0.07 0.01 -0.06 -0.04 3.95 3.78 1xtoA1 SER 281 HB3 -0.10 -0.02 0.11 -0.04 3.93 3.87 1xtoA1 PRO 282 HA -0.05 0.11 0.51 -0.51 4.44 4.50 1xtoA1 PRO 282 HB2 -0.09 0.05 0.02 -0.04 2.28 2.22 1xtoA1 PRO 282 HB3 -0.06 0.07 0.13 -0.04 2.02 2.11 1xtoA1 PRO 282 HG2 -0.23 -0.11 0.16 -0.04 2.03 1.81 1xtoA1 PRO 282 HG3 -0.13 0.09 0.11 -0.04 2.03 2.06 1xtoA1 PRO 282 HD2 -0.13 0.12 0.28 -0.04 3.68 3.91 1xtoA1 PRO 282 HD3 -0.08 0.20 0.22 -0.04 3.65 3.95 1xtoA1 GLU 283 H -0.28 0.16 -0.06 -0.55 8.60 7.88 1xtoA1 GLU 283 HA -0.16 0.11 0.42 -0.75 4.29 3.90 1xtoA1 GLU 283 HB2 -0.50 0.02 -0.13 -0.04 2.09 1.44 1xtoA1 GLU 283 HB3 -0.75 0.03 -0.03 -0.04 1.99 1.20 1xtoA1 GLU 283 HG2 -2.88 -0.04 0.02 -0.04 2.34 -0.61 1xtoA1 GLU 283 HG3 -1.29 0.05 0.01 -0.04 2.34 1.06 1xtoA1 ARG 284 H -0.11 0.09 -0.51 -0.55 8.46 7.37 1xtoA1 ARG 284 HA -0.02 0.07 0.44 -0.75 4.34 4.08 1xtoA1 ARG 284 HB2 -0.06 0.01 0.10 -0.04 1.90 1.91 1xtoA1 ARG 284 HB3 -0.04 0.14 0.20 -0.04 1.80 2.06 1xtoA1 ARG 284 HG2 -0.02 0.17 0.07 -0.04 1.67 1.85 1xtoA1 ARG 284 HG3 -0.01 -0.08 -0.04 -0.04 1.67 1.50 1xtoA1 ARG 284 HD2 0.00 -0.12 0.11 -0.04 3.22 3.17 1xtoA1 ARG 284 HD3 -0.02 0.17 -0.01 -0.04 3.22 3.32 1xtoA1 ALA 285 H -0.03 0.36 -0.08 -0.55 8.40 8.10 1xtoA1 ALA 285 HA 0.01 0.05 0.45 -0.75 4.34 4.09 1xtoA1 ALA 285 HB3 -0.00 0.04 0.13 -0.04 1.41 1.54 1xtoA1 GLU 286 H 0.03 0.37 -0.14 -0.55 8.60 8.31 1xtoA1 GLU 286 HA 0.06 -0.01 0.36 -0.75 4.29 3.95 1xtoA1 GLU 286 HB2 0.10 0.03 0.15 -0.04 2.09 2.33 1xtoA1 GLU 286 HB3 0.16 0.08 -0.07 -0.04 1.99 2.12 1xtoA1 GLU 286 HG2 0.09 -0.04 0.04 -0.04 2.34 2.39 1xtoA1 GLU 286 HG3 0.17 -0.03 0.01 -0.04 2.34 2.45 1xtoA1 VAL 287 H 0.06 0.29 -0.44 -0.55 8.24 7.60 1xtoA1 VAL 287 HA 0.08 0.05 0.47 -0.75 4.13 3.97 1xtoA1 VAL 287 HB 0.06 0.13 0.14 -0.04 2.12 2.40 1xtoA1 VAL 287 HG13 0.07 0.10 -0.11 -0.04 0.97 0.99 1xtoA1 VAL 287 HG23 0.12 0.06 0.04 -0.04 0.95 1.12 1xtoA1 LEU 288 H 0.04 0.37 -0.00 -0.55 8.37 8.23 1xtoA1 LEU 288 HA 0.04 0.16 0.43 -0.75 4.35 4.23 1xtoA1 LEU 288 HB2 0.02 0.06 0.17 -0.04 1.64 1.86 1xtoA1 LEU 288 HB3 0.02 -0.02 0.18 -0.04 1.64 1.78 1xtoA1 LEU 288 HG 0.01 -0.06 0.00 -0.04 1.64 1.56 1xtoA1 LEU 288 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.77 1xtoA1 LEU 288 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 1xtoA1 ARG 289 H 0.03 0.67 0.05 -0.55 8.46 8.66 1xtoA1 ARG 289 HA 0.03 -0.00 0.38 -0.75 4.34 3.99 1xtoA1 ARG 289 HB2 0.03 0.02 0.09 -0.04 1.90 2.00 1xtoA1 ARG 289 HB3 0.04 0.05 0.07 -0.04 1.80 1.92 1xtoA1 ARG 289 HG2 0.03 0.03 -0.05 -0.04 1.67 1.64 1xtoA1 ARG 289 HG3 0.02 -0.04 0.04 -0.04 1.67 1.65 1xtoA1 ARG 289 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.14 1xtoA1 ARG 289 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.14 1xtoA1 ARG 290 H 0.05 0.43 -0.28 -0.55 8.46 8.11 1xtoA1 ARG 290 HA 0.04 -0.04 0.36 -0.75 4.34 3.95 1xtoA1 ARG 290 HB2 0.06 0.10 0.15 -0.04 1.90 2.16 1xtoA1 ARG 290 HB3 0.06 -0.01 0.12 -0.04 1.80 1.92 1xtoA1 ARG 290 HG2 0.06 -0.02 0.12 -0.04 1.67 1.79 1xtoA1 ARG 290 HG3 0.07 -0.07 0.03 -0.04 1.67 1.66 1xtoA1 ARG 290 HD2 0.04 0.04 0.08 -0.04 3.22 3.35 1xtoA1 ARG 290 HD3 0.04 -0.11 0.01 -0.04 3.22 3.12 1xtoA1 GLY 291 H 0.04 0.44 -1.07 -0.55 8.43 7.30 1xtoA1 GLY 291 HA2 0.04 -0.02 0.32 -0.51 4.01 3.84 1xtoA1 GLY 291 HA3 0.04 0.02 0.52 -0.51 4.01 4.09 1xtoA1 VAL 292 H 0.05 0.55 -0.03 -0.55 8.24 8.26 1xtoA1 VAL 292 HA 0.06 0.34 1.02 -0.75 4.13 4.79 1xtoA1 VAL 292 HB 0.06 -0.06 0.06 -0.04 2.12 2.15 1xtoA1 VAL 292 HG13 0.06 -0.01 -0.28 -0.04 0.97 0.70 1xtoA1 VAL 292 HG23 0.06 0.01 -0.18 -0.04 0.95 0.79 1xtoA1 GLU 293 H 0.06 0.46 0.30 -0.55 8.60 8.88 1xtoA1 GLU 293 HA 0.07 0.06 0.59 -0.75 4.29 4.25 1xtoA1 GLU 293 HB2 0.09 -0.07 -0.01 -0.04 2.09 2.06 1xtoA1 GLU 293 HB3 0.11 0.00 -0.02 -0.04 1.99 2.03 1xtoA1 GLU 293 HG2 0.06 -0.00 -0.07 -0.04 2.34 2.29 1xtoA1 GLU 293 HG3 0.06 0.13 0.05 -0.04 2.34 2.55 1xtoA1 VAL 294 H 0.09 0.15 0.13 -0.55 8.24 8.06 1xtoA1 VAL 294 HA 0.08 0.07 0.80 -0.75 4.13 4.33 1xtoA1 VAL 294 HB 0.08 -0.04 0.16 -0.04 2.12 2.28 1xtoA1 VAL 294 HG13 0.06 0.08 -0.07 -0.04 0.97 0.99 1xtoA1 VAL 294 HG23 0.05 0.01 0.01 -0.04 0.95 0.98 1xtoA1 ALA 295 H 0.09 0.47 0.21 -0.55 8.40 8.62 1xtoA1 ALA 295 HA 0.08 0.01 0.28 -0.75 4.34 3.96 1xtoA1 ALA 295 HB3 0.02 -0.02 -0.00 -0.04 1.41 1.37 1xtoA1 PHE 296 H -0.33 0.26 0.16 -0.55 8.34 7.88 1xtoA1 PHE 296 HA 0.02 0.06 0.61 -0.75 4.62 4.56 1xtoA1 PHE 296 HB2 0.02 -0.01 0.05 -0.04 3.15 3.17 1xtoA1 PHE 296 HB3 0.02 0.12 -0.13 -0.04 3.06 3.03 1xtoA1 PHE 296 HD2 0.02 0.20 -0.16 -0.04 7.28 7.29 1xtoA1 PHE 296 HE2 0.02 0.01 -0.09 -0.04 7.38 7.27 1xtoA1 PHE 296 HZ 0.02 0.03 -0.11 -0.04 7.32 7.21 1xtoA1 ASP 297 H 0.15 0.13 0.10 -0.55 8.40 8.23 1xtoA1 ASP 297 HA -0.08 0.08 0.28 -0.75 4.63 4.16 1xtoA1 ASP 297 HB2 0.08 0.04 0.18 -0.04 2.71 2.97 1xtoA1 ASP 297 HB3 0.01 0.10 0.01 -0.04 2.70 2.78 1xtoA1 GLY 298 H -0.19 0.64 0.27 -0.55 8.43 8.60 1xtoA1 GLY 298 HA2 -0.14 0.05 0.26 -0.51 4.01 3.67 1xtoA1 GLY 298 HA3 0.01 0.14 0.68 -0.51 4.01 4.33 1xtoA1 SER 300 HA -0.04 -0.02 0.29 -0.75 4.49 3.97 1xtoA1 SER 300 HB2 0.08 -0.06 0.23 -0.04 3.95 4.15 1xtoA1 SER 300 HB3 0.13 -0.03 -0.05 -0.04 3.93 3.94 1xtoA1 ILE 301 H 0.01 0.45 0.28 -0.55 8.25 8.44 1xtoA1 ILE 301 HA 0.04 0.12 0.76 -0.75 4.18 4.35 1xtoA1 ILE 301 HB 0.00 -0.04 0.09 -0.04 1.89 1.90 1xtoA1 ILE 301 HG12 0.01 0.03 -0.06 -0.04 1.49 1.43 1xtoA1 ILE 301 HG13 -0.04 0.02 -0.08 -0.04 1.21 1.08 1xtoA1 ILE 301 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.77 1xtoA1 ILE 301 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 1xtoA1 GLU 302 H 0.05 0.30 0.21 -0.55 8.60 8.62 1xtoA1 GLU 302 HA 0.02 0.07 0.79 -0.75 4.29 4.41 1xtoA1 GLU 302 HB2 0.02 -0.05 -0.06 -0.04 2.09 1.96 1xtoA1 GLU 302 HB3 0.17 0.08 -0.15 -0.04 1.99 2.05 1xtoA1 GLU 302 HG2 0.08 0.02 0.02 -0.04 2.34 2.42 1xtoA1 GLU 302 HG3 0.05 0.01 -0.10 -0.04 2.34 2.26 1xtoA1 LEU 303 H -0.09 0.08 0.11 -0.55 8.37 7.92 1xtoA1 LEU 303 HA -0.02 0.28 0.97 -0.75 4.35 4.84 1xtoA1 LEU 303 HB2 -0.08 -0.10 0.13 -0.04 1.64 1.55 1xtoA1 LEU 303 HB3 -0.04 -0.01 -0.02 -0.04 1.64 1.53 1xtoA1 LEU 303 HG -0.03 -0.02 -0.28 -0.04 1.64 1.28 1xtoA1 LEU 303 HD13 -0.04 -0.01 -0.17 -0.04 0.93 0.67 1xtoA1 LEU 303 HD23 -0.00 0.05 -0.12 -0.04 0.89 0.78 1xtoA1 LEU 304 H -0.14 0.09 0.09 -0.55 8.37 7.87 1xtoA1 LEU 304 HA -0.13 0.03 0.23 -0.75 4.35 3.72 1xtoA1 LEU 304 HB2 -0.05 0.21 -0.16 -0.04 1.64 1.60 1xtoA1 LEU 304 HB3 -0.06 0.01 0.07 -0.04 1.64 1.62 1xtoA1 LEU 304 HG -0.05 0.03 -0.06 -0.04 1.64 1.52 1xtoA1 LEU 304 HD13 -0.31 0.00 0.03 -0.04 0.93 0.61 1xtoA1 LEU 304 HD23 -0.11 -0.03 -0.19 -0.04 0.89 0.53