============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. PHE 9 1.000 34.414 25.063 83.245 -99.200 -91.000 PHE 29 1.000 67.036 23.245 75.256 -99.200 -91.000 HIS 33 0.900 70.600 21.989 77.068 -99.200 -91.000 HIS 65 0.900 88.646 31.210 87.157 -99.200 -91.000 TYR 79 0.840 84.563 23.919 88.659 -99.200 -91.000 PHE 114 1.000 77.710 10.875 98.707 -99.200 -91.000 PHE 142 1.000 49.750 39.163 103.339 -99.200 -91.000 TYR 145 0.840 50.221 44.927 109.920 -99.200 -91.000 TYR 154 0.840 51.019 46.140 90.212 -99.200 -91.000 TYR 163 0.840 68.781 57.030 98.854 -99.200 -91.000 TYR 193 0.840 76.049 45.006 84.037 -99.200 -91.000 TYR 196 0.840 77.203 45.981 95.598 -99.200 -91.000 PHE 203 1.000 65.150 57.856 78.983 -99.200 -91.000 TYR 207 0.840 70.079 51.123 85.892 -99.200 -91.000 PHE 213 1.000 64.812 43.949 93.902 -99.200 -91.000 TYR 230 0.840 53.787 42.265 103.649 -99.200 -91.000 TYR 236 0.840 58.508 45.719 85.806 -99.200 -91.000 TYR 263 0.840 59.231 41.309 78.161 -99.200 -91.000 PHE 267 1.000 56.050 41.320 73.069 -99.200 -91.000 PHE 281 1.000 67.846 28.310 90.078 -99.200 -91.000 PHE 288 1.000 61.730 27.277 99.605 -99.200 -91.000 TYR 300 0.840 51.665 37.802 74.097 -99.200 -91.000 PHE 307 1.000 36.252 41.101 68.360 -99.200 -91.000 HIS 311 0.900 43.617 34.021 68.600 -99.200 -91.000 PHE 318 1.000 44.087 27.255 78.788 -99.200 -91.000 PHE 323 1.000 56.722 26.249 79.543 -99.200 -91.000 HIS 338 0.900 42.321 39.010 82.713 -99.200 -91.000 PHE 340 1.000 37.742 48.358 79.434 -99.200 -91.000 PHE 350 1.000 31.070 47.023 80.464 -99.200 -91.000 TYR 352 0.840 31.764 41.532 71.392 -99.200 -91.000 PHE 364 1.000 43.869 30.330 83.141 -99.200 -91.000 TYR 371 0.840 40.565 43.333 83.149 -99.200 -91.000 PHE 377 1.000 42.033 51.443 71.166 -99.200 -91.000 PHE 383 1.000 37.722 66.968 81.513 -99.200 -91.000 HIS 386 0.900 38.513 59.839 86.691 -99.200 -91.000 PHE 392 1.000 41.269 48.450 84.540 -99.200 -91.000 HIS 404 0.900 41.364 47.521 89.044 -99.200 -91.000 HIS 414 0.900 50.998 64.077 83.010 -99.200 -91.000 PHE 417 1.000 51.002 65.911 86.990 -99.200 -91.000 TYR 430 0.840 30.564 56.360 92.411 -99.200 -91.000 PHE 432 1.000 37.442 48.244 92.521 -99.200 -91.000 PHE 444 1.000 27.576 37.539 82.249 -99.200 -91.000 PHE 456 1.000 35.826 33.339 67.396 -99.200 -91.000 PHE 474 1.000 63.394 25.510 72.249 -99.200 -91.000 PHE 482 1.000 52.091 32.841 71.722 -99.200 -91.000 TYR 505 0.840 74.267 21.868 86.861 -99.200 -91.000 TYR 506 0.840 74.002 18.791 94.131 -99.200 -91.000 PHE 509 1.000 71.066 27.487 96.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrsA1 MET 1 HA 0.00 -0.10 0.23 -0.75 4.52 3.90 1xrsA1 MET 1 HB2 -0.00 -0.02 0.10 -0.04 2.15 2.19 1xrsA1 MET 1 HB3 0.03 -0.04 -0.09 -0.04 2.03 1.89 1xrsA1 MET 1 HG2 0.02 0.16 -0.08 -0.04 2.63 2.69 1xrsA1 MET 1 HG3 0.01 -0.06 -0.00 -0.04 2.56 2.47 1xrsA1 MET 1 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 1xrsA1 GLU 2 H 0.01 0.10 0.11 -0.55 8.60 8.27 1xrsA1 GLU 2 HA 0.01 0.11 0.64 -0.75 4.29 4.29 1xrsA1 GLU 2 HB2 0.01 -0.07 0.07 -0.04 2.09 2.06 1xrsA1 GLU 2 HB3 -0.00 0.05 0.07 -0.04 1.99 2.06 1xrsA1 GLU 2 HG2 -0.00 0.05 0.08 -0.04 2.34 2.44 1xrsA1 GLU 2 HG3 0.01 -0.13 -0.22 -0.04 2.34 1.96 1xrsA1 SER 3 H 0.05 0.14 0.11 -0.55 8.46 8.22 1xrsA1 SER 3 HA 0.14 0.26 0.96 -0.75 4.49 5.09 1xrsA1 SER 3 HB2 0.25 0.12 0.10 -0.04 3.95 4.38 1xrsA1 SER 3 HB3 0.13 0.02 0.26 -0.04 3.93 4.29 1xrsA1 LYS 4 H 0.10 0.44 0.07 -0.55 8.42 8.47 1xrsA1 LYS 4 HA 0.07 0.14 0.53 -0.75 4.32 4.30 1xrsA1 LYS 4 HB2 0.23 0.03 0.04 -0.04 1.87 2.13 1xrsA1 LYS 4 HB3 0.10 -0.07 0.11 -0.04 1.79 1.89 1xrsA1 LYS 4 HG2 -0.05 0.00 0.00 -0.04 1.46 1.38 1xrsA1 LYS 4 HG3 0.03 -0.02 -0.11 -0.04 1.46 1.32 1xrsA1 LYS 4 HD2 -0.02 0.06 0.04 -0.04 1.69 1.73 1xrsA1 LYS 4 HD3 0.07 -0.02 0.04 -0.04 1.68 1.73 1xrsA1 LYS 4 HE2 -0.46 -0.28 0.02 -0.04 2.99 2.23 1xrsA1 LYS 4 HE3 -0.23 0.18 0.19 -0.04 2.99 3.09 1xrsA1 LEU 5 H 0.09 0.05 -0.18 -0.55 8.37 7.78 1xrsA1 LEU 5 HA 0.10 0.22 0.79 -0.75 4.35 4.72 1xrsA1 LEU 5 HB2 -0.03 -0.09 -0.05 -0.04 1.64 1.44 1xrsA1 LEU 5 HB3 -0.02 -0.00 0.05 -0.04 1.64 1.62 1xrsA1 LEU 5 HG 0.07 0.00 -0.13 -0.04 1.64 1.55 1xrsA1 LEU 5 HD13 -0.04 -0.00 -0.20 -0.04 0.93 0.65 1xrsA1 LEU 5 HD23 -0.07 0.03 -0.19 -0.04 0.89 0.62 1xrsA1 ASN 6 H 0.06 0.17 -0.26 -0.55 8.53 7.95 1xrsA1 ASN 6 HA 0.03 0.06 0.28 -0.75 4.76 4.38 1xrsA1 ASN 6 HB2 0.04 0.03 -0.14 -0.04 2.88 2.76 1xrsA1 ASN 6 HB3 0.02 0.20 0.14 -0.04 2.79 3.10 1xrsA1 ASN 6 HD21 0.01 -0.06 0.03 -0.04 7.03 6.97 1xrsA1 ASN 6 HD22 0.01 0.04 0.06 -0.04 7.74 7.81 1xrsA1 LEU 7 H -0.10 -0.05 -0.24 -0.55 8.37 7.42 1xrsA1 LEU 7 HA -0.16 0.08 0.30 -0.75 4.35 3.81 1xrsA1 LEU 7 HB2 -0.51 -0.01 -0.01 -0.04 1.64 1.07 1xrsA1 LEU 7 HB3 -0.72 -0.01 -0.24 -0.04 1.64 0.62 1xrsA1 LEU 7 HG -0.15 -0.02 -0.08 -0.04 1.64 1.35 1xrsA1 LEU 7 HD13 -0.27 0.02 -0.09 -0.04 0.93 0.55 1xrsA1 LEU 7 HD23 -0.14 0.00 -0.12 -0.04 0.89 0.60 1xrsA1 ASP 8 H -0.17 0.14 0.11 -0.55 8.40 7.93 1xrsA1 ASP 8 HA -0.07 0.21 0.69 -0.75 4.63 4.71 1xrsA1 ASP 8 HB2 -0.05 0.15 0.15 -0.04 2.71 2.92 1xrsA1 ASP 8 HB3 -0.07 -0.04 0.27 -0.04 2.70 2.82 1xrsA1 PHE 9 H 0.04 0.39 0.08 -0.55 8.34 8.30 1xrsA1 PHE 9 HA -0.01 0.05 0.38 -0.75 4.62 4.29 1xrsA1 PHE 9 HB2 -0.01 0.03 0.09 -0.04 3.15 3.22 1xrsA1 PHE 9 HB3 -0.01 0.05 0.08 -0.04 3.06 3.14 1xrsA1 PHE 9 HD2 -0.01 -0.02 0.02 -0.04 7.28 7.22 1xrsA1 PHE 9 HE2 -0.03 0.07 -0.08 -0.04 7.38 7.30 1xrsA1 PHE 9 HZ -0.03 0.07 -0.08 -0.04 7.32 7.25 1xrsA1 ASN 10 H 0.05 0.07 -0.38 -0.55 8.53 7.73 1xrsA1 ASN 10 HA 0.04 0.16 0.50 -0.75 4.76 4.71 1xrsA1 ASN 10 HB2 0.01 -0.05 0.07 -0.04 2.88 2.87 1xrsA1 ASN 10 HB3 0.01 0.05 -0.05 -0.04 2.79 2.76 1xrsA1 ASN 10 HD21 0.02 0.05 -0.00 -0.04 7.03 7.06 1xrsA1 ASN 10 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 1xrsA1 LEU 11 H -0.02 0.13 -0.11 -0.55 8.37 7.84 1xrsA1 LEU 11 HA -0.03 0.06 0.37 -0.75 4.35 3.99 1xrsA1 LEU 11 HB2 -0.05 -0.04 0.18 -0.04 1.64 1.69 1xrsA1 LEU 11 HB3 -0.06 0.07 0.03 -0.04 1.64 1.64 1xrsA1 LEU 11 HG -0.04 0.01 0.04 -0.04 1.64 1.61 1xrsA1 LEU 11 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 1xrsA1 LEU 11 HD23 -0.05 -0.00 0.00 -0.04 0.89 0.80 1xrsA1 VAL 12 H -0.03 0.42 -0.12 -0.55 8.24 7.97 1xrsA1 VAL 12 HA 0.05 0.00 0.32 -0.75 4.13 3.74 1xrsA1 VAL 12 HB 0.19 0.10 0.14 -0.04 2.12 2.50 1xrsA1 VAL 12 HG13 0.21 0.03 -0.12 -0.04 0.97 1.04 1xrsA1 VAL 12 HG23 -0.19 0.02 -0.10 -0.04 0.95 0.64 1xrsA1 GLU 13 H 0.05 0.49 -0.34 -0.55 8.60 8.26 1xrsA1 GLU 13 HA 0.01 0.04 0.33 -0.75 4.29 3.92 1xrsA1 GLU 13 HB2 0.04 0.14 0.24 -0.04 2.09 2.47 1xrsA1 GLU 13 HB3 0.00 -0.03 0.00 -0.04 1.99 1.92 1xrsA1 GLU 13 HG2 0.03 -0.01 0.04 -0.04 2.34 2.35 1xrsA1 GLU 13 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 1xrsA1 LYS 14 H -0.04 0.45 -0.28 -0.55 8.42 7.99 1xrsA1 LYS 14 HA -0.06 0.02 0.45 -0.75 4.32 3.98 1xrsA1 LYS 14 HB2 -0.04 0.07 0.10 -0.04 1.87 1.96 1xrsA1 LYS 14 HB3 -0.06 0.09 0.22 -0.04 1.79 2.00 1xrsA1 LYS 14 HG2 -0.06 -0.02 -0.12 -0.04 1.46 1.23 1xrsA1 LYS 14 HG3 -0.05 -0.01 0.03 -0.04 1.46 1.39 1xrsA1 LYS 14 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 1xrsA1 LYS 14 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.57 1xrsA1 LYS 14 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 1xrsA1 LYS 14 HE3 -0.02 0.00 -0.12 -0.04 2.99 2.81 1xrsA1 ALA 15 H -0.15 0.70 -0.03 -0.55 8.40 8.38 1xrsA1 ALA 15 HA -0.22 0.00 0.44 -0.75 4.34 3.81 1xrsA1 ALA 15 HB3 -0.40 0.02 0.07 -0.04 1.41 1.07 1xrsA1 ARG 16 H -0.36 0.64 -0.10 -0.55 8.46 8.09 1xrsA1 ARG 16 HA -0.50 -0.04 0.37 -0.75 4.34 3.41 1xrsA1 ARG 16 HB2 -0.03 0.06 0.10 -0.04 1.90 1.99 1xrsA1 ARG 16 HB3 -0.06 0.12 0.08 -0.04 1.80 1.91 1xrsA1 ARG 16 HG2 0.01 -0.03 -0.08 -0.04 1.67 1.53 1xrsA1 ARG 16 HG3 0.16 -0.06 0.08 -0.04 1.67 1.81 1xrsA1 ARG 16 HD2 0.09 0.02 -0.01 -0.04 3.22 3.28 1xrsA1 ARG 16 HD3 0.10 -0.00 -0.02 -0.04 3.22 3.25 1xrsA1 ALA 17 H -0.14 0.40 -0.46 -0.55 8.40 7.65 1xrsA1 ALA 17 HA -0.07 0.04 0.50 -0.75 4.34 4.07 1xrsA1 ALA 17 HB3 -0.06 0.06 0.12 -0.04 1.41 1.49 1xrsA1 LYS 18 H -0.14 0.46 -0.14 -0.55 8.42 8.04 1xrsA1 LYS 18 HA -0.08 0.03 0.51 -0.75 4.32 4.02 1xrsA1 LYS 18 HB2 -0.13 0.17 0.19 -0.04 1.87 2.05 1xrsA1 LYS 18 HB3 -0.08 0.01 -0.05 -0.04 1.79 1.63 1xrsA1 LYS 18 HG2 -0.06 -0.03 0.02 -0.04 1.46 1.35 1xrsA1 LYS 18 HG3 -0.08 0.05 0.04 -0.04 1.46 1.43 1xrsA1 LYS 18 HD2 -0.09 0.00 -0.03 -0.04 1.69 1.52 1xrsA1 LYS 18 HD3 -0.06 -0.04 -0.18 -0.04 1.68 1.36 1xrsA1 LYS 18 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1xrsA1 LYS 18 HE3 -0.06 0.02 -0.04 -0.04 2.99 2.86 1xrsA1 ALA 19 H -0.17 0.45 -0.16 -0.55 8.40 7.98 1xrsA1 ALA 19 HA -0.07 -0.03 0.38 -0.75 4.34 3.87 1xrsA1 ALA 19 HB3 -0.02 0.04 -0.06 -0.04 1.41 1.32 1xrsA1 LYS 20 H -0.09 0.54 -0.20 -0.55 8.42 8.12 1xrsA1 LYS 20 HA -0.13 -0.03 0.39 -0.75 4.32 3.80 1xrsA1 LYS 20 HB2 -0.05 0.06 0.15 -0.04 1.87 1.99 1xrsA1 LYS 20 HB3 -0.06 0.15 0.16 -0.04 1.79 2.00 1xrsA1 LYS 20 HG2 -0.06 -0.08 -0.06 -0.04 1.46 1.22 1xrsA1 LYS 20 HG3 -0.05 0.00 0.06 -0.04 1.46 1.43 1xrsA1 LYS 20 HD2 -0.03 0.01 0.01 -0.04 1.69 1.65 1xrsA1 LYS 20 HD3 -0.04 0.02 -0.04 -0.04 1.68 1.58 1xrsA1 LYS 20 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1xrsA1 LYS 20 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1xrsA1 ALA 21 H -0.09 0.44 -0.32 -0.55 8.40 7.89 1xrsA1 ALA 21 HA -0.07 0.02 0.52 -0.75 4.34 4.07 1xrsA1 ALA 21 HB3 -0.06 0.02 0.15 -0.04 1.41 1.49 1xrsA1 ILE 22 H -0.09 0.65 0.05 -0.55 8.25 8.31 1xrsA1 ILE 22 HA -0.07 -0.06 0.36 -0.75 4.18 3.65 1xrsA1 ILE 22 HB -0.10 0.16 0.19 -0.04 1.89 2.10 1xrsA1 ILE 22 HG12 -0.05 -0.07 -0.17 -0.04 1.49 1.16 1xrsA1 ILE 22 HG13 -0.06 0.17 0.15 -0.04 1.21 1.43 1xrsA1 ILE 22 HG23 -0.03 -0.06 -0.11 -0.04 0.93 0.69 1xrsA1 ILE 22 HD13 -0.04 0.02 -0.10 -0.04 0.88 0.72 1xrsA1 ALA 23 H -0.26 0.62 -0.31 -0.55 8.40 7.89 1xrsA1 ALA 23 HA -0.67 -0.05 0.44 -0.75 4.34 3.31 1xrsA1 ALA 23 HB3 -0.81 0.02 -0.02 -0.04 1.41 0.56 1xrsA1 ILE 24 H -0.16 0.60 0.08 -0.55 8.25 8.23 1xrsA1 ILE 24 HA -0.03 -0.01 0.44 -0.75 4.18 3.82 1xrsA1 ILE 24 HB -0.06 0.23 0.28 -0.04 1.89 2.29 1xrsA1 ILE 24 HG12 -0.02 -0.04 0.09 -0.04 1.49 1.48 1xrsA1 ILE 24 HG13 -0.06 -0.01 0.13 -0.04 1.21 1.23 1xrsA1 ILE 24 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.72 1xrsA1 ILE 24 HD13 -0.03 0.00 0.03 -0.04 0.88 0.84 1xrsA1 ASP 25 H -0.07 0.68 -0.24 -0.55 8.40 8.23 1xrsA1 ASP 25 HA -0.02 0.03 0.44 -0.75 4.63 4.32 1xrsA1 ASP 25 HB2 -0.05 0.05 0.06 -0.04 2.71 2.72 1xrsA1 ASP 25 HB3 -0.07 0.10 0.12 -0.04 2.70 2.81 1xrsA1 THR 26 H -0.03 0.50 -0.05 -0.55 8.28 8.15 1xrsA1 THR 26 HA -0.17 -0.03 0.52 -0.75 4.39 3.95 1xrsA1 THR 26 HB 0.27 0.21 0.22 -0.04 4.32 4.98 1xrsA1 THR 26 HG23 -0.05 -0.03 -0.04 -0.04 1.22 1.05 1xrsA1 GLN 27 H 0.08 0.63 -0.10 -0.55 8.47 8.53 1xrsA1 GLN 27 HA 0.16 -0.05 0.39 -0.75 4.36 4.12 1xrsA1 GLN 27 HB2 0.08 0.06 0.10 -0.04 2.15 2.35 1xrsA1 GLN 27 HB3 0.05 0.22 0.16 -0.04 2.02 2.41 1xrsA1 GLN 27 HG2 0.06 0.03 0.03 -0.04 2.40 2.47 1xrsA1 GLN 27 HG3 0.07 -0.04 -0.04 -0.04 2.39 2.33 1xrsA1 GLN 27 HE21 0.12 -0.00 -0.02 -0.04 6.97 7.02 1xrsA1 GLN 27 HE22 0.08 -0.00 0.01 -0.04 7.69 7.74 1xrsA1 GLU 28 H 0.06 0.45 -0.32 -0.55 8.60 8.24 1xrsA1 GLU 28 HA 0.05 0.01 0.34 -0.75 4.29 3.94 1xrsA1 GLU 28 HB2 0.07 0.07 0.09 -0.04 2.09 2.28 1xrsA1 GLU 28 HB3 0.05 -0.06 0.07 -0.04 1.99 2.00 1xrsA1 GLU 28 HG2 0.02 0.22 0.20 -0.04 2.34 2.74 1xrsA1 GLU 28 HG3 0.02 -0.07 0.07 -0.04 2.34 2.32 1xrsA1 PHE 29 H 0.21 0.30 -0.37 -0.55 8.34 7.93 1xrsA1 PHE 29 HA 0.13 0.03 0.46 -0.75 4.62 4.49 1xrsA1 PHE 29 HB2 0.03 -0.05 0.11 -0.04 3.15 3.19 1xrsA1 PHE 29 HB3 0.01 0.25 0.22 -0.04 3.06 3.49 1xrsA1 PHE 29 HD2 0.15 0.03 -0.14 -0.04 7.28 7.29 1xrsA1 PHE 29 HE2 -0.03 0.00 -0.07 -0.04 7.38 7.24 1xrsA1 PHE 29 HZ -0.32 -0.06 -0.08 -0.04 7.32 6.83 1xrsA1 ILE 30 H 0.28 0.37 0.02 -0.55 8.25 8.37 1xrsA1 ILE 30 HA 0.15 -0.05 0.27 -0.75 4.18 3.78 1xrsA1 ILE 30 HB 0.14 0.07 0.17 -0.04 1.89 2.23 1xrsA1 ILE 30 HG12 0.23 -0.07 -0.28 -0.04 1.49 1.34 1xrsA1 ILE 30 HG13 0.32 0.04 -0.02 -0.04 1.21 1.51 1xrsA1 ILE 30 HG23 0.10 -0.03 -0.03 -0.04 0.93 0.93 1xrsA1 ILE 30 HD13 0.16 -0.03 -0.05 -0.04 0.88 0.91 1xrsA1 GLU 31 H 0.06 0.56 -0.15 -0.55 8.60 8.52 1xrsA1 GLU 31 HA -0.02 0.01 0.43 -0.75 4.29 3.95 1xrsA1 GLU 31 HB2 0.02 0.14 0.09 -0.04 2.09 2.30 1xrsA1 GLU 31 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.91 1xrsA1 GLU 31 HG2 0.02 -0.05 0.05 -0.04 2.34 2.31 1xrsA1 GLU 31 HG3 0.04 -0.05 0.04 -0.04 2.34 2.33 1xrsA1 LYS 32 H -0.07 0.38 -0.35 -0.55 8.42 7.83 1xrsA1 LYS 32 HA -0.19 0.07 0.66 -0.75 4.32 4.11 1xrsA1 LYS 32 HB2 -0.18 0.16 0.20 -0.04 1.87 2.01 1xrsA1 LYS 32 HB3 -0.46 -0.13 0.22 -0.04 1.79 1.38 1xrsA1 LYS 32 HG2 -0.12 -0.05 0.07 -0.04 1.46 1.33 1xrsA1 LYS 32 HG3 -0.06 0.08 0.05 -0.04 1.46 1.48 1xrsA1 LYS 32 HD2 -0.00 0.04 0.01 -0.04 1.69 1.70 1xrsA1 LYS 32 HD3 -0.09 -0.07 0.05 -0.04 1.68 1.54 1xrsA1 LYS 32 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 1xrsA1 LYS 32 HE3 -0.04 -0.03 0.03 -0.04 2.99 2.91 1xrsA1 HIS 33 H -0.13 0.62 -0.29 -0.55 8.41 8.06 1xrsA1 HIS 33 HA -0.23 -0.07 0.93 -0.75 4.63 4.50 1xrsA1 HIS 33 HB2 -0.29 -0.01 -0.08 -0.04 3.26 2.84 1xrsA1 HIS 33 HB3 -0.19 0.05 0.09 -0.04 3.20 3.11 1xrsA1 HIS 33 HD2 -0.15 -0.08 -0.42 -0.04 6.97 6.27 1xrsA1 HIS 33 HE1 -0.47 -0.05 -0.04 -0.04 7.75 7.15 1xrsA1 THR 34 H -0.05 0.79 0.37 -0.55 8.28 8.83 1xrsA1 THR 34 HA -0.12 0.17 0.65 -0.75 4.39 4.34 1xrsA1 THR 34 HB -0.59 0.12 -0.12 -0.04 4.32 3.69 1xrsA1 THR 34 HG23 -0.09 0.01 -0.27 -0.04 1.22 0.83 1xrsA1 THR 35 H 0.01 0.13 0.23 -0.55 8.28 8.09 1xrsA1 THR 35 HA 0.02 0.31 1.21 -0.75 4.39 5.18 1xrsA1 THR 35 HB 0.04 0.11 0.13 -0.04 4.32 4.56 1xrsA1 THR 35 HG23 0.04 0.05 -0.17 -0.04 1.22 1.10 1xrsA1 VAL 36 H 0.04 1.15 0.42 -0.55 8.24 9.30 1xrsA1 VAL 36 HA 0.05 0.01 0.45 -0.75 4.13 3.88 1xrsA1 VAL 36 HB 0.04 0.11 0.34 -0.04 2.12 2.57 1xrsA1 VAL 36 HG13 0.05 -0.00 -0.08 -0.04 0.97 0.90 1xrsA1 VAL 36 HG23 0.03 0.02 0.09 -0.04 0.95 1.05 1xrsA1 THR 37 H 0.06 0.12 -0.34 -0.55 8.28 7.57 1xrsA1 THR 37 HA 0.07 0.11 0.45 -0.75 4.39 4.27 1xrsA1 THR 37 HB 0.06 0.12 0.13 -0.04 4.32 4.59 1xrsA1 THR 37 HG23 0.09 -0.02 -0.18 -0.04 1.22 1.07 1xrsA1 VAL 38 H 0.09 0.31 -0.12 -0.55 8.24 7.98 1xrsA1 VAL 38 HA 0.29 0.09 0.47 -0.75 4.13 4.23 1xrsA1 VAL 38 HB 0.05 0.03 0.24 -0.04 2.12 2.40 1xrsA1 VAL 38 HG13 -0.12 0.02 -0.05 -0.04 0.97 0.78 1xrsA1 VAL 38 HG23 0.09 0.03 0.07 -0.04 0.95 1.10 1xrsA1 GLU 39 H 0.10 0.47 -0.06 -0.55 8.60 8.56 1xrsA1 GLU 39 HA 0.12 0.02 0.42 -0.75 4.29 4.10 1xrsA1 GLU 39 HB2 0.09 0.19 0.11 -0.04 2.09 2.43 1xrsA1 GLU 39 HB3 0.10 -0.12 0.09 -0.04 1.99 2.02 1xrsA1 GLU 39 HG2 0.09 0.18 -0.02 -0.04 2.34 2.55 1xrsA1 GLU 39 HG3 0.12 -0.00 0.02 -0.04 2.34 2.44 1xrsA1 ARG 40 H 0.09 0.38 -0.22 -0.55 8.46 8.17 1xrsA1 ARG 40 HA 0.07 0.05 0.41 -0.75 4.34 4.11 1xrsA1 ARG 40 HB2 0.07 0.07 0.04 -0.04 1.90 2.05 1xrsA1 ARG 40 HB3 0.06 -0.07 -0.04 -0.04 1.80 1.71 1xrsA1 ARG 40 HG2 0.06 0.02 -0.05 -0.04 1.67 1.66 1xrsA1 ARG 40 HG3 0.07 0.33 0.08 -0.04 1.67 2.10 1xrsA1 ARG 40 HD2 0.06 -0.14 -0.28 -0.04 3.22 2.82 1xrsA1 ARG 40 HD3 0.06 0.02 -0.06 -0.04 3.22 3.19 1xrsA1 ALA 41 H 0.13 0.33 -0.49 -0.55 8.40 7.83 1xrsA1 ALA 41 HA 0.04 0.02 0.43 -0.75 4.34 4.07 1xrsA1 ALA 41 HB3 0.13 0.06 -0.02 -0.04 1.41 1.55 1xrsA1 VAL 42 H 0.19 0.51 -0.02 -0.55 8.24 8.37 1xrsA1 VAL 42 HA 0.16 0.05 0.36 -0.75 4.13 3.94 1xrsA1 VAL 42 HB 0.15 0.07 0.20 -0.04 2.12 2.50 1xrsA1 VAL 42 HG13 0.24 -0.02 -0.08 -0.04 0.97 1.06 1xrsA1 VAL 42 HG23 0.19 0.05 0.03 -0.04 0.95 1.17 1xrsA1 CYS 43 H 0.10 0.57 -0.16 -0.55 8.50 8.46 1xrsA1 CYS 43 HA 0.10 0.01 0.34 -0.75 4.58 4.28 1xrsA1 CYS 43 HB2 0.06 0.15 0.13 -0.04 2.97 3.27 1xrsA1 CYS 43 HB3 0.06 -0.05 -0.04 -0.04 2.97 2.90 1xrsA1 ARG 44 H 0.05 0.47 -0.20 -0.55 8.46 8.22 1xrsA1 ARG 44 HA 0.03 0.20 0.44 -0.75 4.34 4.26 1xrsA1 ARG 44 HB2 -0.02 0.07 0.08 -0.04 1.90 1.99 1xrsA1 ARG 44 HB3 0.01 -0.05 0.07 -0.04 1.80 1.79 1xrsA1 ARG 44 HG2 0.03 -0.09 0.08 -0.04 1.67 1.65 1xrsA1 ARG 44 HG3 0.03 0.62 0.37 -0.04 1.67 2.65 1xrsA1 ARG 44 HD2 0.03 -0.12 -0.10 -0.04 3.22 2.99 1xrsA1 ARG 44 HD3 0.00 0.02 0.04 -0.04 3.22 3.24 1xrsA1 LEU 45 H -0.04 0.56 -0.16 -0.55 8.37 8.18 1xrsA1 LEU 45 HA -0.10 0.06 0.41 -0.75 4.35 3.95 1xrsA1 LEU 45 HB2 -0.50 0.10 0.11 -0.04 1.64 1.32 1xrsA1 LEU 45 HB3 -1.00 -0.03 0.05 -0.04 1.64 0.62 1xrsA1 LEU 45 HG -0.26 0.08 -0.01 -0.04 1.64 1.41 1xrsA1 LEU 45 HD13 -0.78 -0.04 -0.11 -0.04 0.93 -0.04 1xrsA1 LEU 45 HD23 -0.32 0.01 -0.01 -0.04 0.89 0.53 1xrsA1 LEU 46 H 0.11 0.26 -0.61 -0.55 8.37 7.59 1xrsA1 LEU 46 HA 0.18 0.17 0.74 -0.75 4.35 4.69 1xrsA1 LEU 46 HB2 0.12 0.03 0.11 -0.04 1.64 1.87 1xrsA1 LEU 46 HB3 0.11 -0.07 0.18 -0.04 1.64 1.82 1xrsA1 LEU 46 HG 0.39 0.12 -0.07 -0.04 1.64 2.04 1xrsA1 LEU 46 HD13 0.11 -0.05 -0.07 -0.04 0.93 0.88 1xrsA1 LEU 46 HD23 0.11 0.01 -0.12 -0.04 0.89 0.85 1xrsA1 GLY 47 H 0.06 0.57 -0.43 -0.55 8.43 8.08 1xrsA1 GLY 47 HA2 0.05 0.03 0.27 -0.51 4.01 3.84 1xrsA1 GLY 47 HA3 0.05 0.04 0.45 -0.51 4.01 4.05 1xrsA1 ILE 48 H 0.05 0.44 -0.23 -0.55 8.25 7.96 1xrsA1 ILE 48 HA 0.02 -0.01 0.46 -0.75 4.18 3.90 1xrsA1 ILE 48 HB 0.04 -0.04 -0.17 -0.04 1.89 1.68 1xrsA1 ILE 48 HG12 0.03 0.10 -0.16 -0.04 1.49 1.42 1xrsA1 ILE 48 HG13 0.04 0.04 -0.23 -0.04 1.21 1.02 1xrsA1 ILE 48 HG23 0.01 -0.02 -0.27 -0.04 0.93 0.62 1xrsA1 ILE 48 HD13 0.05 -0.03 -0.05 -0.04 0.88 0.82 1xrsA1 ASP 49 H -0.00 0.18 0.21 -0.55 8.40 8.25 1xrsA1 ASP 49 HA 0.01 0.09 0.44 -0.75 4.63 4.42 1xrsA1 ASP 49 HB2 0.06 0.17 -0.21 -0.04 2.71 2.69 1xrsA1 ASP 49 HB3 0.07 0.01 0.04 -0.04 2.70 2.78 1xrsA1 GLY 50 H -0.07 0.07 0.16 -0.55 8.43 8.05 1xrsA1 GLY 50 HA2 -1.38 -0.00 0.38 -0.51 4.01 2.49 1xrsA1 GLY 50 HA3 -0.34 0.15 0.48 -0.51 4.01 3.80 1xrsA1 VAL 51 H -0.41 0.20 0.20 -0.55 8.24 7.68 1xrsA1 VAL 51 HA -0.17 0.05 1.00 -0.75 4.13 4.26 1xrsA1 VAL 51 HB -0.11 -0.13 -0.16 -0.04 2.12 1.69 1xrsA1 VAL 51 HG13 -0.14 -0.03 -0.44 -0.04 0.97 0.32 1xrsA1 VAL 51 HG23 -0.17 0.02 -0.06 -0.04 0.95 0.71 1xrsA1 ASP 52 H -0.09 0.39 0.15 -0.55 8.40 8.31 1xrsA1 ASP 52 HA -0.07 0.23 0.73 -0.75 4.63 4.77 1xrsA1 ASP 52 HB2 -0.05 0.05 0.19 -0.04 2.71 2.85 1xrsA1 ASP 52 HB3 -0.06 0.08 0.05 -0.04 2.70 2.73 1xrsA1 THR 53 H -0.05 0.19 0.15 -0.55 8.28 8.02 1xrsA1 THR 53 HA -0.04 0.17 0.47 -0.75 4.39 4.24 1xrsA1 THR 53 HB -0.04 -0.02 0.16 -0.04 4.32 4.38 1xrsA1 THR 53 HG23 -0.03 0.02 -0.16 -0.04 1.22 1.01 1xrsA1 ASP 54 H -0.05 0.07 -0.02 -0.55 8.40 7.86 1xrsA1 ASP 54 HA -0.04 0.22 0.60 -0.75 4.63 4.66 1xrsA1 ASP 54 HB2 -0.06 -0.05 0.04 -0.04 2.71 2.60 1xrsA1 ASP 54 HB3 -0.05 0.06 0.14 -0.04 2.70 2.80 1xrsA1 GLU 55 H -0.05 0.18 -0.95 -0.55 8.60 7.23 1xrsA1 GLU 55 HA -0.05 0.09 0.14 -0.75 4.29 3.71 1xrsA1 GLU 55 HB2 -0.05 0.25 0.12 -0.04 2.09 2.37 1xrsA1 GLU 55 HB3 -0.02 -0.06 0.16 -0.04 1.99 2.03 1xrsA1 GLU 55 HG2 -0.02 0.03 -0.38 -0.04 2.34 1.92 1xrsA1 GLU 55 HG3 -0.01 -0.02 -0.08 -0.04 2.34 2.19 1xrsA1 VAL 56 H -0.09 -0.07 -0.22 -0.55 8.24 7.31 1xrsA1 VAL 56 HA -0.19 0.23 0.63 -0.75 4.13 4.04 1xrsA1 VAL 56 HB -0.08 -0.12 0.00 -0.04 2.12 1.87 1xrsA1 VAL 56 HG13 -0.10 0.04 -0.14 -0.04 0.97 0.73 1xrsA1 VAL 56 HG23 -0.13 0.02 -0.17 -0.04 0.95 0.63 1xrsA1 PRO 57 HA -0.07 0.20 0.54 -0.51 4.44 4.60 1xrsA1 PRO 57 HB2 0.05 -0.19 0.12 -0.04 2.28 2.22 1xrsA1 PRO 57 HB3 0.05 0.11 0.10 -0.04 2.02 2.24 1xrsA1 PRO 57 HG2 0.22 -0.03 0.03 -0.04 2.03 2.22 1xrsA1 PRO 57 HG3 0.11 0.12 0.02 -0.04 2.03 2.24 1xrsA1 PRO 57 HD2 -0.06 0.04 0.18 -0.04 3.68 3.80 1xrsA1 PRO 57 HD3 -0.15 0.29 0.24 -0.04 3.65 3.99 1xrsA1 LEU 58 H -0.09 0.74 0.18 -0.55 8.37 8.65 1xrsA1 LEU 58 HA -0.04 -0.02 0.22 -0.75 4.35 3.76 1xrsA1 LEU 58 HB2 -0.06 0.33 -0.03 -0.04 1.64 1.84 1xrsA1 LEU 58 HB3 -0.03 -0.10 -0.08 -0.04 1.64 1.40 1xrsA1 LEU 58 HG -0.05 -0.03 -0.13 -0.04 1.64 1.39 1xrsA1 LEU 58 HD13 -0.05 -0.03 -0.16 -0.04 0.93 0.65 1xrsA1 LEU 58 HD23 -0.11 0.04 -0.33 -0.04 0.89 0.45 1xrsA1 PRO 59 HA 0.03 0.05 0.44 -0.51 4.44 4.45 1xrsA1 PRO 59 HB2 0.04 -0.02 -0.01 -0.04 2.28 2.26 1xrsA1 PRO 59 HB3 0.04 0.09 0.08 -0.04 2.02 2.19 1xrsA1 PRO 59 HG2 0.03 0.09 -0.04 -0.04 2.03 2.07 1xrsA1 PRO 59 HG3 0.02 0.11 -0.23 -0.04 2.03 1.89 1xrsA1 PRO 59 HD2 0.01 0.02 -0.16 -0.04 3.68 3.51 1xrsA1 PRO 59 HD3 -0.02 0.16 -0.13 -0.04 3.65 3.62 1xrsA1 ASN 60 H 0.02 0.35 -0.23 -0.55 8.53 8.13 1xrsA1 ASN 60 HA 0.04 0.04 0.42 -0.75 4.76 4.51 1xrsA1 ASN 60 HB2 -0.01 0.13 0.05 -0.04 2.88 3.01 1xrsA1 ASN 60 HB3 0.01 -0.00 0.01 -0.04 2.79 2.77 1xrsA1 ASN 60 HD21 0.16 0.17 0.26 -0.04 7.03 7.58 1xrsA1 ASN 60 HD22 0.07 -0.02 0.08 -0.04 7.74 7.83 1xrsA1 ILE 61 H -0.01 0.33 -0.28 -0.55 8.25 7.74 1xrsA1 ILE 61 HA 0.00 0.11 0.51 -0.75 4.18 4.05 1xrsA1 ILE 61 HB -0.03 0.06 -0.03 -0.04 1.89 1.85 1xrsA1 ILE 61 HG12 -0.04 -0.04 -0.05 -0.04 1.49 1.31 1xrsA1 ILE 61 HG13 -0.02 0.19 0.16 -0.04 1.21 1.50 1xrsA1 ILE 61 HG23 -0.04 0.01 -0.11 -0.04 0.93 0.75 1xrsA1 ILE 61 HD13 -0.03 0.04 -0.29 -0.04 0.88 0.55 1xrsA1 VAL 62 H 0.01 0.59 -0.02 -0.55 8.24 8.27 1xrsA1 VAL 62 HA 0.05 0.07 0.38 -0.75 4.13 3.88 1xrsA1 VAL 62 HB 0.03 0.02 0.06 -0.04 2.12 2.19 1xrsA1 VAL 62 HG13 0.03 0.19 0.12 -0.04 0.97 1.27 1xrsA1 VAL 62 HG23 0.06 -0.02 -0.17 -0.04 0.95 0.78 1xrsA1 VAL 63 H 0.04 0.56 -0.23 -0.55 8.24 8.05 1xrsA1 VAL 63 HA 0.03 -0.01 0.41 -0.75 4.13 3.80 1xrsA1 VAL 63 HB 0.04 0.18 0.11 -0.04 2.12 2.42 1xrsA1 VAL 63 HG13 0.04 0.01 -0.06 -0.04 0.97 0.92 1xrsA1 VAL 63 HG23 0.06 -0.04 -0.13 -0.04 0.95 0.80 1xrsA1 ASP 64 H 0.03 0.44 -0.32 -0.55 8.40 8.01 1xrsA1 ASP 64 HA 0.02 -0.02 0.45 -0.75 4.63 4.32 1xrsA1 ASP 64 HB2 0.02 0.11 0.28 -0.04 2.71 3.08 1xrsA1 ASP 64 HB3 0.02 -0.04 0.03 -0.04 2.70 2.66 1xrsA1 HIS 65 H 0.10 0.48 -0.43 -0.55 8.41 8.01 1xrsA1 HIS 65 HA -0.04 0.05 0.37 -0.75 4.63 4.25 1xrsA1 HIS 65 HB2 -0.04 0.10 0.11 -0.04 3.26 3.39 1xrsA1 HIS 65 HB3 -0.05 0.18 0.23 -0.04 3.20 3.51 1xrsA1 HIS 65 HD2 -0.06 -0.04 -0.02 -0.04 6.97 6.80 1xrsA1 HIS 65 HE1 -0.04 0.05 -0.01 -0.04 7.75 7.71 1xrsA1 ILE 66 H -0.07 0.47 -0.02 -0.55 8.25 8.08 1xrsA1 ILE 66 HA -0.50 0.03 0.27 -0.75 4.18 3.23 1xrsA1 ILE 66 HB -0.10 0.09 0.06 -0.04 1.89 1.90 1xrsA1 ILE 66 HG12 -0.47 -0.03 -0.03 -0.04 1.49 0.93 1xrsA1 ILE 66 HG13 -0.10 0.27 0.10 -0.04 1.21 1.43 1xrsA1 ILE 66 HG23 -0.30 -0.05 -0.26 -0.04 0.93 0.28 1xrsA1 ILE 66 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.76 1xrsA1 LYS 67 H -0.06 0.49 -0.52 -0.55 8.42 7.78 1xrsA1 LYS 67 HA -0.03 -0.17 0.42 -0.75 4.32 3.78 1xrsA1 LYS 67 HB2 -0.01 0.25 0.23 -0.04 1.87 2.30 1xrsA1 LYS 67 HB3 -0.01 0.08 0.15 -0.04 1.79 1.97 1xrsA1 LYS 67 HG2 0.01 -0.12 0.04 -0.04 1.46 1.35 1xrsA1 LYS 67 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 1xrsA1 LYS 67 HD2 0.00 0.05 -0.12 -0.04 1.69 1.58 1xrsA1 LYS 67 HD3 0.00 -0.09 0.00 -0.04 1.68 1.56 1xrsA1 LYS 67 HE2 0.02 -0.08 0.00 -0.04 2.99 2.89 1xrsA1 LYS 67 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 1xrsA1 GLU 68 H -0.03 0.54 0.06 -0.55 8.60 8.62 1xrsA1 GLU 68 HA -0.02 0.03 0.47 -0.75 4.29 4.02 1xrsA1 GLU 68 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.14 1xrsA1 GLU 68 HB3 -0.00 -0.05 0.15 -0.04 1.99 2.06 1xrsA1 GLU 68 HG2 -0.00 0.35 0.30 -0.04 2.34 2.94 1xrsA1 GLU 68 HG3 0.02 -0.00 0.06 -0.04 2.34 2.38 1xrsA1 ASN 69 H -0.13 0.25 -0.62 -0.55 8.53 7.49 1xrsA1 ASN 69 HA -0.06 0.16 0.75 -0.75 4.76 4.87 1xrsA1 ASN 69 HB2 -0.29 0.01 0.04 -0.04 2.88 2.60 1xrsA1 ASN 69 HB3 -0.14 -0.01 0.16 -0.04 2.79 2.76 1xrsA1 ASN 69 HD21 -0.00 -0.01 -0.06 -0.04 7.03 6.92 1xrsA1 ASN 69 HD22 -0.04 0.05 0.01 -0.04 7.74 7.73 1xrsA1 ASN 70 H -0.04 0.30 -0.35 -0.55 8.53 7.89 1xrsA1 ASN 70 HA -0.01 0.04 0.35 -0.75 4.76 4.38 1xrsA1 ASN 70 HB2 0.00 0.13 -0.03 -0.04 2.88 2.94 1xrsA1 ASN 70 HB3 0.01 -0.06 0.21 -0.04 2.79 2.90 1xrsA1 ASN 70 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 1xrsA1 ASN 70 HD22 0.01 -0.04 0.05 -0.04 7.74 7.71 1xrsA1 GLY 71 H -0.08 0.56 -0.16 -0.55 8.43 8.20 1xrsA1 GLY 71 HA2 0.12 0.18 0.62 -0.51 4.01 4.41 1xrsA1 GLY 71 HA3 -0.14 0.02 0.23 -0.51 4.01 3.62 1xrsA1 LEU 72 H 0.01 0.23 -0.12 -0.55 8.37 7.94 1xrsA1 LEU 72 HA 0.11 -0.09 0.23 -0.75 4.35 3.85 1xrsA1 LEU 72 HB2 0.04 0.08 0.02 -0.04 1.64 1.73 1xrsA1 LEU 72 HB3 0.06 0.05 -0.20 -0.04 1.64 1.52 1xrsA1 LEU 72 HG 0.02 0.06 -0.03 -0.04 1.64 1.65 1xrsA1 LEU 72 HD13 0.04 0.01 -0.10 -0.04 0.93 0.84 1xrsA1 LEU 72 HD23 0.07 -0.02 0.00 -0.04 0.89 0.90 1xrsA1 ASN 73 H 0.08 0.19 -0.35 -0.55 8.53 7.90 1xrsA1 ASN 73 HA 0.07 0.12 0.28 -0.75 4.76 4.48 1xrsA1 ASN 73 HB2 0.07 0.02 -0.04 -0.04 2.88 2.88 1xrsA1 ASN 73 HB3 0.03 0.06 0.11 -0.04 2.79 2.95 1xrsA1 ASN 73 HD21 0.02 -0.07 0.01 -0.04 7.03 6.95 1xrsA1 ASN 73 HD22 0.00 0.37 0.05 -0.04 7.74 8.12 1xrsA1 LEU 74 H 0.18 0.45 -0.36 -0.55 8.37 8.10 1xrsA1 LEU 74 HA 0.08 0.05 0.50 -0.75 4.35 4.23 1xrsA1 LEU 74 HB2 0.09 0.03 0.07 -0.04 1.64 1.78 1xrsA1 LEU 74 HB3 0.09 -0.01 -0.03 -0.04 1.64 1.64 1xrsA1 LEU 74 HG -0.08 -0.03 -0.03 -0.04 1.64 1.46 1xrsA1 LEU 74 HD13 -0.55 -0.02 -0.05 -0.04 0.93 0.27 1xrsA1 LEU 74 HD23 -0.13 -0.00 -0.07 -0.04 0.89 0.65 1xrsA1 GLY 75 H 0.23 0.09 -0.14 -0.55 8.43 8.06 1xrsA1 GLY 75 HA2 0.24 -0.03 0.41 -0.51 4.01 4.12 1xrsA1 GLY 75 HA3 0.03 0.12 0.52 -0.51 4.01 4.17 1xrsA1 ALA 76 H 0.14 0.12 0.10 -0.55 8.40 8.21 1xrsA1 ALA 76 HA 0.20 0.01 0.29 -0.75 4.34 4.09 1xrsA1 ALA 76 HB3 0.10 0.00 0.05 -0.04 1.41 1.53 1xrsA1 ALA 77 H 0.04 0.07 -0.13 -0.55 8.40 7.83 1xrsA1 ALA 77 HA 0.04 0.01 0.31 -0.75 4.34 3.94 1xrsA1 ALA 77 HB3 -0.07 0.05 0.13 -0.04 1.41 1.48 1xrsA1 MET 78 H -0.06 0.45 -0.16 -0.55 8.47 8.14 1xrsA1 MET 78 HA -0.07 -0.01 0.41 -0.75 4.52 4.09 1xrsA1 MET 78 HB2 -0.27 0.02 0.06 -0.04 2.15 1.93 1xrsA1 MET 78 HB3 -0.26 -0.04 -0.01 -0.04 2.03 1.69 1xrsA1 MET 78 HG2 -0.10 0.04 0.09 -0.04 2.63 2.62 1xrsA1 MET 78 HG3 -0.16 0.12 0.04 -0.04 2.56 2.52 1xrsA1 MET 78 HE3 -0.16 0.06 0.03 -0.04 2.10 1.99 1xrsA1 TYR 79 H -0.15 0.18 -0.05 -0.55 8.29 7.73 1xrsA1 TYR 79 HA 0.00 0.06 0.35 -0.75 4.56 4.22 1xrsA1 TYR 79 HB2 0.01 -0.01 0.07 -0.04 3.06 3.10 1xrsA1 TYR 79 HB3 0.02 -0.04 -0.04 -0.04 2.98 2.88 1xrsA1 TYR 79 HD2 -0.00 0.08 -0.13 -0.04 7.15 7.06 1xrsA1 TYR 79 HE2 -0.01 0.12 -0.07 -0.04 6.85 6.85 1xrsA1 ILE 80 H 0.15 0.55 -0.25 -0.55 8.25 8.14 1xrsA1 ILE 80 HA 0.09 -0.04 0.24 -0.75 4.18 3.71 1xrsA1 ILE 80 HB 0.07 0.12 -0.06 -0.04 1.89 1.97 1xrsA1 ILE 80 HG12 0.11 -0.01 -0.13 -0.04 1.49 1.41 1xrsA1 ILE 80 HG13 0.09 -0.04 -0.15 -0.04 1.21 1.06 1xrsA1 ILE 80 HG23 0.06 -0.00 -0.17 -0.04 0.93 0.77 1xrsA1 ILE 80 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.84 1xrsA1 ALA 81 H 0.02 0.53 -0.24 -0.55 8.40 8.17 1xrsA1 ALA 81 HA 0.01 0.02 0.45 -0.75 4.34 4.07 1xrsA1 ALA 81 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.45 1xrsA1 ASN 82 H -0.02 0.87 0.11 -0.55 8.53 8.95 1xrsA1 ASN 82 HA -0.02 -0.08 0.37 -0.75 4.76 4.28 1xrsA1 ASN 82 HB2 -0.07 -0.04 0.03 -0.04 2.88 2.76 1xrsA1 ASN 82 HB3 0.02 0.06 0.13 -0.04 2.79 2.96 1xrsA1 ASN 82 HD21 0.01 0.17 0.08 -0.04 7.03 7.25 1xrsA1 ASN 82 HD22 0.01 -0.02 -0.23 -0.04 7.74 7.46 1xrsA1 ALA 83 H 0.06 0.76 -0.14 -0.55 8.40 8.52 1xrsA1 ALA 83 HA 0.04 0.04 0.25 -0.75 4.34 3.92 1xrsA1 ALA 83 HB3 0.06 0.00 0.02 -0.04 1.41 1.45 1xrsA1 VAL 84 H 0.03 0.42 -0.26 -0.55 8.24 7.87 1xrsA1 VAL 84 HA 0.02 -0.04 0.26 -0.75 4.13 3.62 1xrsA1 VAL 84 HB 0.01 0.06 0.09 -0.04 2.12 2.24 1xrsA1 VAL 84 HG13 0.02 0.03 -0.08 -0.04 0.97 0.90 1xrsA1 VAL 84 HG23 0.03 0.16 0.09 -0.04 0.95 1.18 1xrsA1 LEU 85 H 0.01 0.56 -0.24 -0.55 8.37 8.15 1xrsA1 LEU 85 HA 0.00 -0.01 0.46 -0.75 4.35 4.04 1xrsA1 LEU 85 HB2 0.00 0.21 0.27 -0.04 1.64 2.08 1xrsA1 LEU 85 HB3 0.00 -0.09 0.05 -0.04 1.64 1.55 1xrsA1 LEU 85 HG -0.01 0.13 -0.00 -0.04 1.64 1.72 1xrsA1 LEU 85 HD13 -0.02 -0.05 -0.09 -0.04 0.93 0.73 1xrsA1 LEU 85 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1xrsA1 ASN 86 H 0.01 0.33 0.06 -0.55 8.53 8.38 1xrsA1 ASN 86 HA 0.01 0.06 0.73 -0.75 4.76 4.80 1xrsA1 ASN 86 HB2 0.01 -0.02 0.11 -0.04 2.88 2.94 1xrsA1 ASN 86 HB3 0.01 -0.07 0.10 -0.04 2.79 2.78 1xrsA1 ASN 86 HD21 0.01 0.38 0.08 -0.04 7.03 7.46 1xrsA1 ASN 86 HD22 0.01 -0.11 0.05 -0.04 7.74 7.66 1xrsA1 THR 87 H 0.01 0.34 0.00 -0.55 8.28 8.08 1xrsA1 THR 87 HA 0.01 -0.05 0.33 -0.75 4.39 3.93 1xrsA1 THR 87 HB 0.02 0.53 -0.20 -0.04 4.32 4.63 1xrsA1 THR 87 HG23 0.02 -0.12 -0.28 -0.04 1.22 0.79 1xrsA1 GLY 88 H 0.01 0.62 -0.02 -0.55 8.43 8.50 1xrsA1 GLY 88 HA2 0.01 0.19 0.47 -0.51 4.01 4.17 1xrsA1 GLY 88 HA3 0.01 -0.06 0.40 -0.51 4.01 3.84 1xrsA1 LYS 89 H 0.01 0.08 -0.43 -0.55 8.42 7.53 1xrsA1 LYS 89 HA 0.01 0.15 0.86 -0.75 4.32 4.58 1xrsA1 LYS 89 HB2 0.01 -0.12 -0.00 -0.04 1.87 1.71 1xrsA1 LYS 89 HB3 0.01 0.09 -0.06 -0.04 1.79 1.79 1xrsA1 LYS 89 HG2 0.02 -0.01 -0.17 -0.04 1.46 1.26 1xrsA1 LYS 89 HG3 0.01 -0.07 -0.32 -0.04 1.46 1.05 1xrsA1 LYS 89 HD2 0.01 0.13 -0.10 -0.04 1.69 1.68 1xrsA1 LYS 89 HD3 0.01 -0.02 -0.13 -0.04 1.68 1.51 1xrsA1 LYS 89 HE2 0.00 -0.02 -0.20 -0.04 2.99 2.73 1xrsA1 LYS 89 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.87 1xrsA1 THR 90 H 0.01 0.08 0.13 -0.55 8.28 7.96 1xrsA1 THR 90 HA 0.02 0.26 0.48 -0.75 4.39 4.39 1xrsA1 THR 90 HB 0.02 0.09 0.15 -0.04 4.32 4.54 1xrsA1 THR 90 HG23 0.02 0.04 0.08 -0.04 1.22 1.32 1xrsA1 PRO 91 HA 0.03 0.06 0.41 -0.51 4.44 4.43 1xrsA1 PRO 91 HB2 0.05 0.02 -0.03 -0.04 2.28 2.27 1xrsA1 PRO 91 HB3 0.05 0.05 0.10 -0.04 2.02 2.17 1xrsA1 PRO 91 HG2 0.04 0.01 0.14 -0.04 2.03 2.18 1xrsA1 PRO 91 HG3 0.05 0.17 0.15 -0.04 2.03 2.36 1xrsA1 PRO 91 HD2 0.03 0.08 0.26 -0.04 3.68 4.01 1xrsA1 PRO 91 HD3 0.03 0.23 0.18 -0.04 3.65 4.05 1xrsA1 GLN 92 H 0.03 0.18 -0.31 -0.55 8.47 7.82 1xrsA1 GLN 92 HA 0.01 0.04 0.42 -0.75 4.36 4.08 1xrsA1 GLN 92 HB2 0.02 0.15 0.06 -0.04 2.15 2.35 1xrsA1 GLN 92 HB3 0.01 -0.04 0.04 -0.04 2.02 1.99 1xrsA1 GLN 92 HG2 0.01 0.06 0.02 -0.04 2.40 2.45 1xrsA1 GLN 92 HG3 0.00 -0.02 -0.10 -0.04 2.39 2.23 1xrsA1 GLN 92 HE21 -0.04 0.20 0.09 -0.04 6.97 7.19 1xrsA1 GLN 92 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 1xrsA1 GLU 93 H 0.01 0.14 -0.24 -0.55 8.60 7.96 1xrsA1 GLU 93 HA -0.00 0.01 0.43 -0.75 4.29 3.97 1xrsA1 GLU 93 HB2 0.01 0.12 -0.02 -0.04 2.09 2.16 1xrsA1 GLU 93 HB3 0.00 0.02 0.04 -0.04 1.99 2.01 1xrsA1 GLU 93 HG2 0.00 0.03 0.02 -0.04 2.34 2.36 1xrsA1 GLU 93 HG3 0.01 -0.11 0.06 -0.04 2.34 2.26 1xrsA1 ILE 94 H 0.02 0.46 -0.29 -0.55 8.25 7.88 1xrsA1 ILE 94 HA 0.01 0.06 0.34 -0.75 4.18 3.83 1xrsA1 ILE 94 HB 0.03 0.08 0.10 -0.04 1.89 2.06 1xrsA1 ILE 94 HG12 0.02 0.15 -0.38 -0.04 1.49 1.24 1xrsA1 ILE 94 HG13 0.03 0.04 -0.17 -0.04 1.21 1.08 1xrsA1 ILE 94 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.71 1xrsA1 ILE 94 HD13 0.03 -0.00 -0.23 -0.04 0.88 0.63 1xrsA1 ALA 95 H 0.01 0.54 -0.30 -0.55 8.40 8.11 1xrsA1 ALA 95 HA -0.00 -0.02 0.37 -0.75 4.34 3.93 1xrsA1 ALA 95 HB3 -0.00 0.07 0.12 -0.04 1.41 1.55 1xrsA1 GLN 96 H -0.02 0.52 0.02 -0.55 8.47 8.45 1xrsA1 GLN 96 HA -0.03 0.00 0.39 -0.75 4.36 3.97 1xrsA1 GLN 96 HB2 -0.02 0.06 0.06 -0.04 2.15 2.22 1xrsA1 GLN 96 HB3 -0.02 -0.02 0.06 -0.04 2.02 2.00 1xrsA1 GLN 96 HG2 -0.02 0.18 0.17 -0.04 2.40 2.69 1xrsA1 GLN 96 HG3 -0.01 -0.04 -0.01 -0.04 2.39 2.28 1xrsA1 GLN 96 HE21 -0.04 0.02 0.03 -0.04 6.97 6.93 1xrsA1 GLN 96 HE22 -0.03 -0.04 0.05 -0.04 7.69 7.62 1xrsA1 ALA 97 H -0.02 0.56 -0.31 -0.55 8.40 8.09 1xrsA1 ALA 97 HA -0.03 -0.00 0.33 -0.75 4.34 3.89 1xrsA1 ALA 97 HB3 -0.01 0.05 -0.02 -0.04 1.41 1.38 1xrsA1 ILE 98 H -0.04 0.58 -0.24 -0.55 8.25 8.00 1xrsA1 ILE 98 HA -0.13 0.02 0.42 -0.75 4.18 3.74 1xrsA1 ILE 98 HB -0.06 0.10 0.08 -0.04 1.89 1.97 1xrsA1 ILE 98 HG12 -0.05 -0.14 -0.10 -0.04 1.49 1.15 1xrsA1 ILE 98 HG13 -0.02 0.80 0.12 -0.04 1.21 2.08 1xrsA1 ILE 98 HG23 -0.31 -0.02 -0.08 -0.04 0.93 0.49 1xrsA1 ILE 98 HD13 0.07 -0.05 -0.08 -0.04 0.88 0.78 1xrsA1 SER 99 H -0.06 0.50 -0.25 -0.55 8.46 8.11 1xrsA1 SER 99 HA -0.07 -0.03 0.44 -0.75 4.49 4.08 1xrsA1 SER 99 HB2 -0.05 -0.01 0.08 -0.04 3.95 3.94 1xrsA1 SER 99 HB3 -0.04 0.21 0.24 -0.04 3.93 4.29 1xrsA1 ALA 100 H -0.05 0.64 -0.00 -0.55 8.40 8.44 1xrsA1 ALA 100 HA -0.04 0.02 0.43 -0.75 4.34 3.99 1xrsA1 ALA 100 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.43 1xrsA1 GLY 101 H -0.07 0.24 -0.67 -0.55 8.43 7.38 1xrsA1 GLY 101 HA2 -0.08 0.07 0.31 -0.51 4.01 3.79 1xrsA1 GLY 101 HA3 -0.05 0.07 0.60 -0.51 4.01 4.12 1xrsA1 GLU 102 H -0.05 0.38 -0.06 -0.55 8.60 8.33 1xrsA1 GLU 102 HA -0.02 0.16 0.66 -0.75 4.29 4.34 1xrsA1 GLU 102 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.05 1xrsA1 GLU 102 HB3 -0.01 -0.03 0.11 -0.04 1.99 2.02 1xrsA1 GLU 102 HG2 -0.02 0.05 -0.14 -0.04 2.34 2.19 1xrsA1 GLU 102 HG3 -0.03 -0.03 -0.23 -0.04 2.34 2.01 1xrsA1 LEU 103 H -0.06 0.28 -0.20 -0.55 8.37 7.84 1xrsA1 LEU 103 HA -0.00 0.16 0.51 -0.75 4.35 4.26 1xrsA1 LEU 103 HB2 -0.01 0.02 -0.38 -0.04 1.64 1.22 1xrsA1 LEU 103 HB3 -0.02 -0.05 -0.23 -0.04 1.64 1.30 1xrsA1 LEU 103 HG 0.01 0.11 -0.00 -0.04 1.64 1.73 1xrsA1 LEU 103 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 1xrsA1 LEU 103 HD23 0.05 -0.17 -0.10 -0.04 0.89 0.62 1xrsA1 ASP 104 H 0.04 0.21 -0.07 -0.55 8.40 8.04 1xrsA1 ASP 104 HA 0.19 0.11 0.55 -0.75 4.63 4.72 1xrsA1 ASP 104 HB2 0.05 0.20 -0.14 -0.04 2.71 2.79 1xrsA1 ASP 104 HB3 0.06 0.02 0.05 -0.04 2.70 2.79 1xrsA1 LEU 105 H 0.25 0.21 0.02 -0.55 8.37 8.30 1xrsA1 LEU 105 HA 0.12 0.11 0.30 -0.75 4.35 4.12 1xrsA1 LEU 105 HB2 -0.10 -0.01 -0.01 -0.04 1.64 1.48 1xrsA1 LEU 105 HB3 0.14 0.01 0.03 -0.04 1.64 1.78 1xrsA1 LEU 105 HG 0.18 -0.00 0.01 -0.04 1.64 1.78 1xrsA1 LEU 105 HD13 0.10 -0.01 -0.15 -0.04 0.93 0.84 1xrsA1 LEU 105 HD23 0.09 0.01 -0.08 -0.04 0.89 0.87 1xrsA1 THR 106 H 0.01 -0.02 -0.64 -0.55 8.28 7.08 1xrsA1 THR 106 HA 0.05 0.11 0.51 -0.75 4.39 4.31 1xrsA1 THR 106 HB -0.04 -0.03 -0.03 -0.04 4.32 4.17 1xrsA1 THR 106 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 1xrsA1 LYS 107 H 0.06 0.56 -0.03 -0.55 8.42 8.46 1xrsA1 LYS 107 HA 0.04 0.25 0.98 -0.75 4.32 4.84 1xrsA1 LYS 107 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 1xrsA1 LYS 107 HB3 0.03 -0.04 -0.04 -0.04 1.79 1.70 1xrsA1 LYS 107 HG2 0.04 -0.03 -0.03 -0.04 1.46 1.40 1xrsA1 LYS 107 HG3 0.05 0.10 0.10 -0.04 1.46 1.68 1xrsA1 LYS 107 HD2 0.04 0.07 -0.46 -0.04 1.69 1.30 1xrsA1 LYS 107 HD3 0.02 -0.02 -0.08 -0.04 1.68 1.56 1xrsA1 LYS 107 HE2 0.03 -0.16 -0.08 -0.04 2.99 2.73 1xrsA1 LYS 107 HE3 0.02 0.02 -0.09 -0.04 2.99 2.90 1xrsA1 LEU 108 H 0.07 0.13 -0.23 -0.55 8.37 7.80 1xrsA1 LEU 108 HA 0.04 0.10 0.54 -0.75 4.35 4.28 1xrsA1 LEU 108 HB2 0.07 -0.01 -0.03 -0.04 1.64 1.64 1xrsA1 LEU 108 HB3 0.04 0.12 -0.01 -0.04 1.64 1.75 1xrsA1 LEU 108 HG 0.06 -0.08 -0.15 -0.04 1.64 1.43 1xrsA1 LEU 108 HD13 0.05 0.02 -0.02 -0.04 0.93 0.93 1xrsA1 LEU 108 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 1xrsA1 PRO 109 HA 0.02 0.03 0.38 -0.51 4.44 4.36 1xrsA1 PRO 109 HB2 0.01 -0.02 -0.05 -0.04 2.28 2.18 1xrsA1 PRO 109 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1xrsA1 PRO 109 HG2 0.01 -0.01 0.10 -0.04 2.03 2.09 1xrsA1 PRO 109 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1xrsA1 PRO 109 HD2 0.02 0.10 0.20 -0.04 3.68 3.96 1xrsA1 PRO 109 HD3 0.02 0.14 0.20 -0.04 3.65 3.97 1xrsA1 MET 110 H 0.01 0.12 0.11 -0.55 8.47 8.16 1xrsA1 MET 110 HA -0.01 0.10 0.74 -0.75 4.52 4.59 1xrsA1 MET 110 HB2 -0.01 0.08 0.11 -0.04 2.15 2.29 1xrsA1 MET 110 HB3 -0.02 -0.06 0.23 -0.04 2.03 2.15 1xrsA1 MET 110 HG2 -0.07 -0.06 0.04 -0.04 2.63 2.49 1xrsA1 MET 110 HG3 -0.06 0.16 -0.08 -0.04 2.56 2.54 1xrsA1 MET 110 HE3 -0.10 -0.00 -0.12 -0.04 2.10 1.84 1xrsA1 LYS 111 H -0.01 0.28 0.01 -0.55 8.42 8.15 1xrsA1 LYS 111 HA -0.01 0.02 0.26 -0.75 4.32 3.84 1xrsA1 LYS 111 HB2 -0.02 -0.00 0.04 -0.04 1.87 1.85 1xrsA1 LYS 111 HB3 -0.01 -0.07 0.10 -0.04 1.79 1.77 1xrsA1 LYS 111 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 1xrsA1 LYS 111 HG3 -0.00 0.13 0.04 -0.04 1.46 1.59 1xrsA1 LYS 111 HD2 -0.00 0.02 0.06 -0.04 1.69 1.73 1xrsA1 LYS 111 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1xrsA1 LYS 111 HE2 0.00 0.02 0.00 -0.04 2.99 2.98 1xrsA1 LYS 111 HE3 0.00 0.02 -0.09 -0.04 2.99 2.88 1xrsA1 ASP 112 H -0.00 0.10 0.12 -0.55 8.40 8.07 1xrsA1 ASP 112 HA -0.01 0.12 0.48 -0.75 4.63 4.48 1xrsA1 ASP 112 HB2 0.00 0.08 0.13 -0.04 2.71 2.89 1xrsA1 ASP 112 HB3 0.02 -0.03 0.11 -0.04 2.70 2.76 1xrsA1 LEU 113 H -0.01 0.21 0.22 -0.55 8.37 8.24 1xrsA1 LEU 113 HA -0.07 0.10 0.39 -0.75 4.35 4.01 1xrsA1 LEU 113 HB2 -0.00 -0.06 0.21 -0.04 1.64 1.75 1xrsA1 LEU 113 HB3 -0.06 0.07 0.06 -0.04 1.64 1.67 1xrsA1 LEU 113 HG -0.04 0.06 0.16 -0.04 1.64 1.77 1xrsA1 LEU 113 HD13 -0.03 0.01 0.06 -0.04 0.93 0.93 1xrsA1 LEU 113 HD23 -0.09 0.01 0.06 -0.04 0.89 0.83 1xrsA1 PHE 114 H 0.12 0.14 -0.04 -0.55 8.34 8.02 1xrsA1 PHE 114 HA -0.13 0.06 0.31 -0.75 4.62 4.11 1xrsA1 PHE 114 HB2 -0.07 0.00 0.11 -0.04 3.15 3.15 1xrsA1 PHE 114 HB3 -0.06 0.02 -0.03 -0.04 3.06 2.94 1xrsA1 PHE 114 HD2 -0.07 0.00 -0.06 -0.04 7.28 7.12 1xrsA1 PHE 114 HE2 -0.05 0.03 0.00 -0.04 7.38 7.32 1xrsA1 PHE 114 HZ -0.05 0.04 -0.00 -0.04 7.32 7.26 1xrsA1 GLU 115 H 0.04 0.41 -0.81 -0.55 8.60 7.69 1xrsA1 GLU 115 HA 0.05 0.12 0.60 -0.75 4.29 4.31 1xrsA1 GLU 115 HB2 0.04 -0.12 0.02 -0.04 2.09 2.00 1xrsA1 GLU 115 HB3 0.00 0.12 0.07 -0.04 1.99 2.14 1xrsA1 GLU 115 HG2 0.00 0.02 -0.08 -0.04 2.34 2.24 1xrsA1 GLU 115 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 1xrsA1 VAL 116 H -0.07 0.45 0.10 -0.55 8.24 8.17 1xrsA1 VAL 116 HA -0.06 0.11 0.45 -0.75 4.13 3.87 1xrsA1 VAL 116 HB -0.07 -0.02 -0.01 -0.04 2.12 1.98 1xrsA1 VAL 116 HG13 -0.05 0.06 -0.10 -0.04 0.97 0.83 1xrsA1 VAL 116 HG23 -0.12 0.04 -0.03 -0.04 0.95 0.79 1xrsA1 LYS 117 H -0.20 0.64 0.05 -0.55 8.42 8.36 1xrsA1 LYS 117 HA -0.27 0.02 0.32 -0.75 4.32 3.63 1xrsA1 LYS 117 HB2 -0.42 0.04 0.02 -0.04 1.87 1.47 1xrsA1 LYS 117 HB3 -0.53 0.01 -0.01 -0.04 1.79 1.22 1xrsA1 LYS 117 HG2 -0.83 0.02 -0.19 -0.04 1.46 0.42 1xrsA1 LYS 117 HG3 -1.57 -0.06 -0.02 -0.04 1.46 -0.23 1xrsA1 LYS 117 HD2 -1.09 0.05 -0.04 -0.04 1.69 0.57 1xrsA1 LYS 117 HD3 -0.51 -0.01 -0.06 -0.04 1.68 1.06 1xrsA1 LYS 117 HE2 -0.57 -0.00 -0.05 -0.04 2.99 2.32 1xrsA1 LYS 117 HE3 -0.34 0.05 -0.03 -0.04 2.99 2.63 1xrsA1 THR 118 H -0.29 0.29 -0.53 -0.55 8.28 7.20 1xrsA1 THR 118 HA -0.22 0.01 0.33 -0.75 4.39 3.76 1xrsA1 THR 118 HB -0.09 0.16 0.08 -0.04 4.32 4.42 1xrsA1 THR 118 HG23 -0.04 -0.02 -0.10 -0.04 1.22 1.02 1xrsA1 LYS 119 H -0.09 0.24 -0.44 -0.55 8.42 7.57 1xrsA1 LYS 119 HA -0.04 0.03 0.43 -0.75 4.32 3.99 1xrsA1 LYS 119 HB2 -0.03 0.07 0.16 -0.04 1.87 2.02 1xrsA1 LYS 119 HB3 -0.04 0.08 0.23 -0.04 1.79 2.02 1xrsA1 LYS 119 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 1xrsA1 LYS 119 HG3 -0.01 -0.04 -0.11 -0.04 1.46 1.26 1xrsA1 LYS 119 HD2 -0.02 -0.07 0.08 -0.04 1.69 1.65 1xrsA1 LYS 119 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1xrsA1 LYS 119 HE2 -0.00 0.03 -0.06 -0.04 2.99 2.92 1xrsA1 LYS 119 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.89 1xrsA1 ALA 120 H -0.06 0.90 -0.02 -0.55 8.40 8.67 1xrsA1 ALA 120 HA -0.03 -0.01 0.35 -0.75 4.34 3.89 1xrsA1 ALA 120 HB3 0.05 0.04 0.08 -0.04 1.41 1.54 1xrsA1 LEU 121 H -0.00 0.67 -0.02 -0.55 8.37 8.47 1xrsA1 LEU 121 HA -0.10 -0.09 0.34 -0.75 4.35 3.75 1xrsA1 LEU 121 HB2 0.05 -0.03 0.10 -0.04 1.64 1.73 1xrsA1 LEU 121 HB3 -0.06 0.14 0.08 -0.04 1.64 1.76 1xrsA1 LEU 121 HG -0.04 0.04 -0.15 -0.04 1.64 1.45 1xrsA1 LEU 121 HD13 -0.05 -0.03 0.07 -0.04 0.93 0.88 1xrsA1 LEU 121 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.80 1xrsA1 SER 122 H -0.05 0.45 -0.54 -0.55 8.46 7.77 1xrsA1 SER 122 HA -0.03 0.04 0.51 -0.75 4.49 4.26 1xrsA1 SER 122 HB2 -0.02 0.05 0.06 -0.04 3.95 4.00 1xrsA1 SER 122 HB3 -0.01 -0.08 0.09 -0.04 3.93 3.89 1xrsA1 MET 123 H -0.05 0.54 -0.04 -0.55 8.47 8.37 1xrsA1 MET 123 HA 0.00 0.05 0.55 -0.75 4.52 4.37 1xrsA1 MET 123 HB2 -0.04 0.04 0.21 -0.04 2.15 2.31 1xrsA1 MET 123 HB3 0.02 -0.06 0.08 -0.04 2.03 2.03 1xrsA1 MET 123 HG2 0.00 -0.05 0.01 -0.04 2.63 2.55 1xrsA1 MET 123 HG3 -0.02 0.50 0.13 -0.04 2.56 3.13 1xrsA1 MET 123 HE3 0.03 -0.01 0.00 -0.04 2.10 2.08 1xrsA1 ALA 124 H -0.20 0.53 0.02 -0.55 8.40 8.21 1xrsA1 ALA 124 HA -0.36 0.01 0.29 -0.75 4.34 3.52 1xrsA1 ALA 124 HB3 -0.77 0.01 -0.05 -0.04 1.41 0.55 1xrsA1 LYS 125 H -0.10 0.42 -0.36 -0.55 8.42 7.83 1xrsA1 LYS 125 HA -0.00 -0.02 0.24 -0.75 4.32 3.78 1xrsA1 LYS 125 HB2 -0.03 0.22 0.18 -0.04 1.87 2.19 1xrsA1 LYS 125 HB3 -0.00 0.19 0.03 -0.04 1.79 1.96 1xrsA1 LYS 125 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.38 1xrsA1 LYS 125 HG3 0.01 -0.03 0.08 -0.04 1.46 1.48 1xrsA1 LYS 125 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1xrsA1 LYS 125 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1xrsA1 LYS 125 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 1xrsA1 LYS 125 HE3 -0.03 0.21 0.02 -0.04 2.99 3.15 1xrsA1 GLU 126 H 0.03 0.50 -0.50 -0.55 8.60 8.09 1xrsA1 GLU 126 HA 0.05 0.05 0.50 -0.75 4.29 4.14 1xrsA1 GLU 126 HB2 0.04 0.03 0.16 -0.04 2.09 2.28 1xrsA1 GLU 126 HB3 0.07 0.08 0.23 -0.04 1.99 2.32 1xrsA1 GLU 126 HG2 0.06 -0.04 -0.19 -0.04 2.34 2.12 1xrsA1 GLU 126 HG3 0.04 -0.02 0.05 -0.04 2.34 2.36 1xrsA1 THR 127 H 0.14 0.34 0.15 -0.55 8.28 8.36 1xrsA1 THR 127 HA 0.10 -0.02 0.49 -0.75 4.39 4.20 1xrsA1 THR 127 HB 0.26 0.07 0.21 -0.04 4.32 4.82 1xrsA1 THR 127 HG23 0.04 -0.03 -0.05 -0.04 1.22 1.14 1xrsA1 VAL 128 H 0.18 0.48 -0.23 -0.55 8.24 8.12 1xrsA1 VAL 128 HA 0.15 0.03 0.37 -0.75 4.13 3.92 1xrsA1 VAL 128 HB 0.07 0.12 -0.03 -0.04 2.12 2.24 1xrsA1 VAL 128 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 1xrsA1 VAL 128 HG23 0.11 0.02 -0.11 -0.04 0.95 0.92 1xrsA1 GLU 129 H 0.10 0.40 -0.46 -0.55 8.60 8.10 1xrsA1 GLU 129 HA 0.12 0.01 0.39 -0.75 4.29 4.06 1xrsA1 GLU 129 HB2 0.07 0.38 0.33 -0.04 2.09 2.83 1xrsA1 GLU 129 HB3 0.06 -0.08 -0.01 -0.04 1.99 1.92 1xrsA1 GLU 129 HG2 0.06 0.07 0.08 -0.04 2.34 2.52 1xrsA1 GLU 129 HG3 0.05 -0.07 0.05 -0.04 2.34 2.33 1xrsA1 LYS 130 H 0.08 0.29 0.03 -0.55 8.42 8.28 1xrsA1 LYS 130 HA 0.06 -0.02 0.42 -0.75 4.32 4.02 1xrsA1 LYS 130 HB2 0.06 -0.06 0.15 -0.04 1.87 1.98 1xrsA1 LYS 130 HB3 0.07 0.13 0.21 -0.04 1.79 2.16 1xrsA1 LYS 130 HG2 0.05 0.03 -0.04 -0.04 1.46 1.46 1xrsA1 LYS 130 HG3 0.05 0.00 0.01 -0.04 1.46 1.48 1xrsA1 LYS 130 HD2 0.05 -0.05 0.04 -0.04 1.69 1.68 1xrsA1 LYS 130 HD3 0.04 0.03 0.03 -0.04 1.68 1.74 1xrsA1 LYS 130 HE2 0.04 0.01 0.04 -0.04 2.99 3.04 1xrsA1 LYS 130 HE3 0.05 0.00 0.05 -0.04 2.99 3.05 1xrsA1 ILE 131 H 0.12 0.55 -0.26 -0.55 8.25 8.11 1xrsA1 ILE 131 HA 0.08 0.09 0.40 -0.75 4.18 4.00 1xrsA1 ILE 131 HB 0.30 0.10 0.19 -0.04 1.89 2.44 1xrsA1 ILE 131 HG12 0.08 0.02 -0.16 -0.04 1.49 1.39 1xrsA1 ILE 131 HG13 0.09 0.03 -0.00 -0.04 1.21 1.29 1xrsA1 ILE 131 HG23 0.22 0.01 -0.15 -0.04 0.93 0.98 1xrsA1 ILE 131 HD13 0.07 -0.04 -0.08 -0.04 0.88 0.78 1xrsA1 LYS 132 H 0.24 0.86 0.15 -0.55 8.42 9.12 1xrsA1 LYS 132 HA -0.09 0.06 0.41 -0.75 4.32 3.95 1xrsA1 LYS 132 HB2 0.29 0.05 0.14 -0.04 1.87 2.31 1xrsA1 LYS 132 HB3 0.12 0.02 0.16 -0.04 1.79 2.05 1xrsA1 LYS 132 HG2 0.03 -0.06 -0.11 -0.04 1.46 1.28 1xrsA1 LYS 132 HG3 -0.02 0.03 0.08 -0.04 1.46 1.51 1xrsA1 LYS 132 HD2 0.11 -0.04 -0.01 -0.04 1.69 1.70 1xrsA1 LYS 132 HD3 0.07 -0.05 -0.00 -0.04 1.68 1.66 1xrsA1 LYS 132 HE2 0.23 0.05 0.02 -0.04 2.99 3.25 1xrsA1 LYS 132 HE3 0.40 0.04 -0.01 -0.04 2.99 3.37 1xrsA1 ASN 133 H 0.06 0.68 -0.36 -0.55 8.53 8.37 1xrsA1 ASN 133 HA 0.01 -0.05 0.47 -0.75 4.76 4.44 1xrsA1 ASN 133 HB2 0.04 0.07 0.11 -0.04 2.88 3.05 1xrsA1 ASN 133 HB3 0.04 0.18 0.16 -0.04 2.79 3.12 1xrsA1 ASN 133 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.93 1xrsA1 ASN 133 HD22 0.03 0.01 -0.00 -0.04 7.74 7.73 1xrsA1 ASN 134 H 0.03 0.63 0.11 -0.55 8.53 8.76 1xrsA1 ASN 134 HA 0.01 -0.08 0.48 -0.75 4.76 4.42 1xrsA1 ASN 134 HB2 0.03 0.22 0.25 -0.04 2.88 3.33 1xrsA1 ASN 134 HB3 0.02 -0.03 0.03 -0.04 2.79 2.78 1xrsA1 ASN 134 HD21 0.04 -0.03 -0.04 -0.04 7.03 6.97 1xrsA1 ASN 134 HD22 0.05 0.12 0.03 -0.04 7.74 7.90 1xrsA1 ARG 135 H -0.03 0.49 -0.27 -0.55 8.46 8.10 1xrsA1 ARG 135 HA -0.04 0.10 0.45 -0.75 4.34 4.09 1xrsA1 ARG 135 HB2 -0.12 0.07 0.10 -0.04 1.90 1.91 1xrsA1 ARG 135 HB3 -0.10 0.07 0.11 -0.04 1.80 1.84 1xrsA1 ARG 135 HG2 -0.06 -0.14 0.05 -0.04 1.67 1.48 1xrsA1 ARG 135 HG3 -0.10 0.18 -0.15 -0.04 1.67 1.56 1xrsA1 ARG 135 HD2 -0.24 0.01 0.03 -0.04 3.22 2.98 1xrsA1 ARG 135 HD3 -0.11 -0.12 -0.01 -0.04 3.22 2.93 1xrsA1 SER 136 H -0.03 0.41 -0.17 -0.55 8.46 8.12 1xrsA1 SER 136 HA -0.03 -0.01 0.54 -0.75 4.49 4.23 1xrsA1 SER 136 HB2 -0.01 0.11 0.16 -0.04 3.95 4.17 1xrsA1 SER 136 HB3 -0.01 -0.11 0.09 -0.04 3.93 3.85 1xrsA1 ILE 137 H -0.02 0.62 -0.06 -0.55 8.25 8.23 1xrsA1 ILE 137 HA -0.03 -0.06 0.37 -0.75 4.18 3.70 1xrsA1 ILE 137 HB -0.00 0.08 0.20 -0.04 1.89 2.13 1xrsA1 ILE 137 HG12 0.00 -0.06 0.04 -0.04 1.49 1.43 1xrsA1 ILE 137 HG13 0.02 -0.03 0.02 -0.04 1.21 1.17 1xrsA1 ILE 137 HG23 -0.01 0.11 -0.02 -0.04 0.93 0.97 1xrsA1 ILE 137 HD13 0.01 -0.02 0.02 -0.04 0.88 0.85 1xrsA1 ARG 138 H -0.09 0.48 -0.33 -0.55 8.46 7.97 1xrsA1 ARG 138 HA -0.52 -0.00 0.43 -0.75 4.34 3.49 1xrsA1 ARG 138 HB2 -0.16 0.06 0.10 -0.04 1.90 1.86 1xrsA1 ARG 138 HB3 -0.11 0.16 0.20 -0.04 1.80 2.01 1xrsA1 ARG 138 HG2 -0.10 -0.01 -0.12 -0.04 1.67 1.39 1xrsA1 ARG 138 HG3 -1.09 -0.09 0.00 -0.04 1.67 0.46 1xrsA1 ARG 138 HD2 0.12 -0.05 0.01 -0.04 3.22 3.25 1xrsA1 ARG 138 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.17 1xrsA1 GLU 139 H -0.07 0.59 0.05 -0.55 8.60 8.63 1xrsA1 GLU 139 HA 0.11 -0.00 0.43 -0.75 4.29 4.07 1xrsA1 GLU 139 HB2 -0.02 0.12 0.29 -0.04 2.09 2.45 1xrsA1 GLU 139 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.92 1xrsA1 GLU 139 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 1xrsA1 GLU 139 HG3 0.04 -0.06 0.09 -0.04 2.34 2.37 1xrsA1 SER 140 H -0.06 0.82 -0.15 -0.55 8.46 8.53 1xrsA1 SER 140 HA -0.03 -0.07 0.36 -0.75 4.49 3.99 1xrsA1 SER 140 HB2 -0.03 -0.11 0.08 -0.04 3.95 3.85 1xrsA1 SER 140 HB3 -0.05 0.26 0.14 -0.04 3.93 4.24 1xrsA1 ARG 141 H -0.20 0.47 -0.31 -0.55 8.46 7.86 1xrsA1 ARG 141 HA -0.11 0.01 0.62 -0.75 4.34 4.11 1xrsA1 ARG 141 HB2 -0.49 0.14 0.18 -0.04 1.90 1.68 1xrsA1 ARG 141 HB3 0.13 -0.07 -0.00 -0.04 1.80 1.81 1xrsA1 ARG 141 HG2 -0.05 0.17 0.05 -0.04 1.67 1.81 1xrsA1 ARG 141 HG3 0.11 -0.04 0.01 -0.04 1.67 1.70 1xrsA1 ARG 141 HD2 0.35 -0.01 0.00 -0.04 3.22 3.52 1xrsA1 ARG 141 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1xrsA1 PHE 142 H -0.17 0.58 0.01 -0.55 8.34 8.20 1xrsA1 PHE 142 HA 0.07 0.10 0.46 -0.75 4.62 4.50 1xrsA1 PHE 142 HB2 -0.07 0.11 0.23 -0.04 3.15 3.39 1xrsA1 PHE 142 HB3 -0.02 -0.07 -0.03 -0.04 3.06 2.90 1xrsA1 PHE 142 HD2 -0.03 0.03 -0.04 -0.04 7.28 7.20 1xrsA1 PHE 142 HE2 0.03 0.02 0.01 -0.04 7.38 7.41 1xrsA1 PHE 142 HZ 0.11 -0.02 -0.00 -0.04 7.32 7.37 1xrsA1 GLU 143 H 0.09 0.54 -0.01 -0.55 8.60 8.68 1xrsA1 GLU 143 HA 0.06 -0.02 0.25 -0.75 4.29 3.82 1xrsA1 GLU 143 HB2 0.01 -0.06 0.03 -0.04 2.09 2.02 1xrsA1 GLU 143 HB3 0.03 -0.03 0.08 -0.04 1.99 2.03 1xrsA1 GLU 143 HG2 -0.00 0.10 0.04 -0.04 2.34 2.44 1xrsA1 GLU 143 HG3 -0.03 0.16 -0.00 -0.04 2.34 2.43 1xrsA1 GLU 144 H -0.06 0.25 -0.56 -0.55 8.60 7.68 1xrsA1 GLU 144 HA -0.10 -0.03 0.49 -0.75 4.29 3.89 1xrsA1 GLU 144 HB2 -0.21 -0.05 0.12 -0.04 2.09 1.91 1xrsA1 GLU 144 HB3 -0.42 0.10 0.19 -0.04 1.99 1.82 1xrsA1 GLU 144 HG2 -0.67 0.10 -0.42 -0.04 2.34 1.31 1xrsA1 GLU 144 HG3 -0.26 -0.10 0.03 -0.04 2.34 1.97 1xrsA1 TYR 145 H 0.04 0.55 -0.00 -0.55 8.29 8.33 1xrsA1 TYR 145 HA 0.05 0.06 0.73 -0.75 4.56 4.65 1xrsA1 TYR 145 HB2 0.11 0.07 0.11 -0.04 3.06 3.32 1xrsA1 TYR 145 HB3 0.09 0.08 0.04 -0.04 2.98 3.14 1xrsA1 TYR 145 HD2 0.04 0.13 -0.08 -0.04 7.15 7.20 1xrsA1 TYR 145 HE2 0.04 -0.03 -0.04 -0.04 6.85 6.78 1xrsA1 GLY 146 H 0.19 1.21 0.16 -0.55 8.43 9.44 1xrsA1 GLY 146 HA2 0.10 -0.08 0.29 -0.51 4.01 3.81 1xrsA1 GLY 146 HA3 0.10 0.05 0.58 -0.51 4.01 4.24 1xrsA1 ASP 147 H 0.03 0.18 0.14 -0.55 8.40 8.21 1xrsA1 ASP 147 HA 0.11 0.14 0.80 -0.75 4.63 4.93 1xrsA1 ASP 147 HB2 -0.18 -0.02 -0.17 -0.04 2.71 2.30 1xrsA1 ASP 147 HB3 -0.16 -0.02 0.02 -0.04 2.70 2.50 1xrsA1 LYS 148 H 0.05 0.11 0.11 -0.55 8.42 8.13 1xrsA1 LYS 148 HA 0.02 -0.01 0.39 -0.75 4.32 3.96 1xrsA1 LYS 148 HB2 0.02 0.04 0.00 -0.04 1.87 1.89 1xrsA1 LYS 148 HB3 0.01 -0.08 -0.07 -0.04 1.79 1.61 1xrsA1 LYS 148 HG2 0.04 -0.02 0.05 -0.04 1.46 1.48 1xrsA1 LYS 148 HG3 0.05 0.03 0.06 -0.04 1.46 1.57 1xrsA1 LYS 148 HD2 0.06 -0.04 0.02 -0.04 1.69 1.68 1xrsA1 LYS 148 HD3 0.04 0.02 -0.02 -0.04 1.68 1.69 1xrsA1 LYS 148 HE2 0.05 -0.03 0.02 -0.04 2.99 2.99 1xrsA1 LYS 148 HE3 0.05 0.06 0.01 -0.04 2.99 3.07 1xrsA1 SER 149 H -0.01 -0.01 0.22 -0.55 8.46 8.11 1xrsA1 SER 149 HA -0.04 0.27 0.96 -0.75 4.49 4.93 1xrsA1 SER 149 HB2 -0.03 0.01 0.12 -0.04 3.95 4.01 1xrsA1 SER 149 HB3 -0.03 0.02 0.08 -0.04 3.93 3.96 1xrsA1 GLY 150 H -0.04 -0.13 0.02 -0.55 8.43 7.74 1xrsA1 GLY 150 HA2 -0.10 0.14 0.43 -0.51 4.01 3.97 1xrsA1 GLY 150 HA3 -0.11 -0.03 0.38 -0.51 4.01 3.74 1xrsA1 PRO 151 HA -0.07 0.26 0.64 -0.51 4.44 4.76 1xrsA1 PRO 151 HB2 -0.19 -0.09 -0.21 -0.04 2.28 1.74 1xrsA1 PRO 151 HB3 -0.28 0.18 -0.10 -0.04 2.02 1.77 1xrsA1 PRO 151 HG2 -0.66 -0.04 0.03 -0.04 2.03 1.32 1xrsA1 PRO 151 HG3 -1.46 -0.04 -0.04 -0.04 2.03 0.46 1xrsA1 PRO 151 HD2 -0.37 0.01 0.19 -0.04 3.68 3.47 1xrsA1 PRO 151 HD3 -0.38 0.18 0.09 -0.04 3.65 3.50 1xrsA1 LEU 152 H 0.04 0.88 0.28 -0.55 8.37 9.03 1xrsA1 LEU 152 HA 0.08 0.07 0.67 -0.75 4.35 4.41 1xrsA1 LEU 152 HB2 0.11 -0.07 0.20 -0.04 1.64 1.84 1xrsA1 LEU 152 HB3 0.10 -0.06 -0.05 -0.04 1.64 1.59 1xrsA1 LEU 152 HG 0.03 0.22 0.05 -0.04 1.64 1.90 1xrsA1 LEU 152 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.90 1xrsA1 LEU 152 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 1xrsA1 LEU 153 H 0.13 0.21 0.18 -0.55 8.37 8.34 1xrsA1 LEU 153 HA 0.25 0.17 0.67 -0.75 4.35 4.69 1xrsA1 LEU 153 HB2 0.11 -0.04 0.21 -0.04 1.64 1.88 1xrsA1 LEU 153 HB3 0.14 -0.04 0.01 -0.04 1.64 1.71 1xrsA1 LEU 153 HG 0.17 0.08 0.07 -0.04 1.64 1.91 1xrsA1 LEU 153 HD13 0.09 0.04 -0.01 -0.04 0.93 1.01 1xrsA1 LEU 153 HD23 0.26 -0.01 -0.07 -0.04 0.89 1.03 1xrsA1 TYR 154 H 0.25 0.77 0.40 -0.55 8.29 9.16 1xrsA1 TYR 154 HA 0.03 0.24 0.88 -0.75 4.56 4.96 1xrsA1 TYR 154 HB2 0.05 0.04 -0.19 -0.04 3.06 2.91 1xrsA1 TYR 154 HB3 0.04 -0.01 -0.15 -0.04 2.98 2.81 1xrsA1 TYR 154 HD2 0.01 0.02 -0.41 -0.04 7.15 6.72 1xrsA1 TYR 154 HE2 -0.03 -0.03 -0.25 -0.04 6.85 6.50 1xrsA1 VAL 155 H -0.04 0.65 0.32 -0.55 8.24 8.63 1xrsA1 VAL 155 HA 0.13 0.20 0.99 -0.75 4.13 4.69 1xrsA1 VAL 155 HB 0.02 -0.05 0.05 -0.04 2.12 2.10 1xrsA1 VAL 155 HG13 0.06 0.01 -0.16 -0.04 0.97 0.83 1xrsA1 VAL 155 HG23 -0.01 0.00 -0.08 -0.04 0.95 0.82 1xrsA1 ILE 156 H 0.04 0.18 0.16 -0.55 8.25 8.08 1xrsA1 ILE 156 HA -0.02 0.32 1.18 -0.75 4.18 4.90 1xrsA1 ILE 156 HB 0.04 -0.02 0.05 -0.04 1.89 1.91 1xrsA1 ILE 156 HG12 0.16 0.02 -0.19 -0.04 1.49 1.43 1xrsA1 ILE 156 HG13 0.19 -0.05 -0.57 -0.04 1.21 0.75 1xrsA1 ILE 156 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.69 1xrsA1 ILE 156 HD13 0.11 0.00 -0.13 -0.04 0.88 0.81 1xrsA1 VAL 157 H -0.03 0.74 0.44 -0.55 8.24 8.84 1xrsA1 VAL 157 HA -0.01 0.19 0.92 -0.75 4.13 4.48 1xrsA1 VAL 157 HB -0.01 -0.07 0.05 -0.04 2.12 2.04 1xrsA1 VAL 157 HG13 -0.03 0.04 -0.30 -0.04 0.97 0.64 1xrsA1 VAL 157 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.76 1xrsA1 ALA 158 H -0.01 0.21 -0.02 -0.55 8.40 8.03 1xrsA1 ALA 158 HA -0.04 -0.07 0.58 -0.75 4.34 4.06 1xrsA1 ALA 158 HB3 -0.06 0.05 -0.03 -0.04 1.41 1.33 1xrsA1 THR 159 H -0.02 0.05 0.11 -0.55 8.28 7.88 1xrsA1 THR 159 HA 0.01 0.30 0.81 -0.75 4.39 4.75 1xrsA1 THR 159 HB 0.02 0.08 0.06 -0.04 4.32 4.44 1xrsA1 THR 159 HG23 0.01 0.02 -0.11 -0.04 1.22 1.11 1xrsA1 GLY 160 H -0.02 -0.03 -0.03 -0.55 8.43 7.80 1xrsA1 GLY 160 HA2 -0.03 0.02 -0.20 -0.51 4.01 3.29 1xrsA1 GLY 160 HA3 0.01 0.36 0.62 -0.51 4.01 4.49 1xrsA1 ASN 161 H 0.01 0.03 -0.45 -0.55 8.53 7.58 1xrsA1 ASN 161 HA 0.03 0.22 0.68 -0.75 4.76 4.93 1xrsA1 ASN 161 HB2 0.05 0.29 -0.06 -0.04 2.88 3.12 1xrsA1 ASN 161 HB3 0.04 -0.10 0.09 -0.04 2.79 2.78 1xrsA1 ASN 161 HD21 0.13 0.02 0.01 -0.04 7.03 7.15 1xrsA1 ASN 161 HD22 0.07 0.06 0.03 -0.04 7.74 7.86 1xrsA1 ILE 162 H -0.06 0.91 0.29 -0.55 8.25 8.84 1xrsA1 ILE 162 HA -0.08 0.01 0.30 -0.75 4.18 3.66 1xrsA1 ILE 162 HB -0.14 0.01 0.19 -0.04 1.89 1.91 1xrsA1 ILE 162 HG12 -0.25 0.00 0.02 -0.04 1.49 1.23 1xrsA1 ILE 162 HG13 -0.31 0.02 -0.33 -0.04 1.21 0.55 1xrsA1 ILE 162 HG23 -0.58 0.13 0.11 -0.04 0.93 0.55 1xrsA1 ILE 162 HD13 -0.07 -0.00 0.06 -0.04 0.88 0.83 1xrsA1 TYR 163 H -0.19 0.17 -0.07 -0.55 8.29 7.65 1xrsA1 TYR 163 HA 0.00 0.12 0.40 -0.75 4.56 4.33 1xrsA1 TYR 163 HB2 0.00 0.00 0.03 -0.04 3.06 3.05 1xrsA1 TYR 163 HB3 0.00 0.08 0.04 -0.04 2.98 3.06 1xrsA1 TYR 163 HD2 0.00 0.02 -0.00 -0.04 7.15 7.13 1xrsA1 TYR 163 HE2 -0.00 0.04 -0.05 -0.04 6.85 6.79 1xrsA1 GLU 164 H 0.07 0.12 -0.40 -0.55 8.60 7.85 1xrsA1 GLU 164 HA 0.05 0.13 0.52 -0.75 4.29 4.23 1xrsA1 GLU 164 HB2 0.03 0.03 0.13 -0.04 2.09 2.24 1xrsA1 GLU 164 HB3 0.03 0.00 0.00 -0.04 1.99 1.98 1xrsA1 GLU 164 HG2 0.04 0.05 0.01 -0.04 2.34 2.40 1xrsA1 GLU 164 HG3 0.07 -0.06 -0.03 -0.04 2.34 2.28 1xrsA1 ASP 165 H -0.00 0.55 0.02 -0.55 8.40 8.42 1xrsA1 ASP 165 HA -0.01 -0.04 0.36 -0.75 4.63 4.18 1xrsA1 ASP 165 HB2 -0.04 0.20 0.13 -0.04 2.71 2.96 1xrsA1 ASP 165 HB3 -0.03 0.05 -0.05 -0.04 2.70 2.63 1xrsA1 ILE 166 H -0.01 0.48 -0.32 -0.55 8.25 7.86 1xrsA1 ILE 166 HA -0.02 0.03 0.36 -0.75 4.18 3.80 1xrsA1 ILE 166 HB 0.04 0.17 0.11 -0.04 1.89 2.16 1xrsA1 ILE 166 HG12 -0.03 -0.03 -0.03 -0.04 1.49 1.35 1xrsA1 ILE 166 HG13 -0.04 0.35 0.09 -0.04 1.21 1.57 1xrsA1 ILE 166 HG23 0.01 0.00 -0.14 -0.04 0.93 0.77 1xrsA1 ILE 166 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.69 1xrsA1 THR 167 H 0.03 0.35 -0.11 -0.55 8.28 8.00 1xrsA1 THR 167 HA 0.01 0.06 0.41 -0.75 4.39 4.12 1xrsA1 THR 167 HB 0.01 0.00 0.11 -0.04 4.32 4.40 1xrsA1 THR 167 HG23 0.04 0.01 0.15 -0.04 1.22 1.37 1xrsA1 GLN 168 H 0.00 0.37 -0.38 -0.55 8.47 7.92 1xrsA1 GLN 168 HA 0.01 0.04 0.49 -0.75 4.36 4.15 1xrsA1 GLN 168 HB2 -0.00 0.08 0.15 -0.04 2.15 2.34 1xrsA1 GLN 168 HB3 0.01 -0.02 0.01 -0.04 2.02 1.98 1xrsA1 GLN 168 HG2 0.01 -0.02 -0.04 -0.04 2.40 2.31 1xrsA1 GLN 168 HG3 0.01 0.22 0.01 -0.04 2.39 2.59 1xrsA1 GLN 168 HE21 0.03 0.02 -0.05 -0.04 6.97 6.92 1xrsA1 GLN 168 HE22 0.02 0.00 -0.04 -0.04 7.69 7.63 1xrsA1 ALA 169 H -0.02 0.78 0.12 -0.55 8.40 8.73 1xrsA1 ALA 169 HA -0.03 0.01 0.33 -0.75 4.34 3.89 1xrsA1 ALA 169 HB3 -0.05 0.00 0.01 -0.04 1.41 1.34 1xrsA1 VAL 170 H -0.02 0.58 -0.23 -0.55 8.24 8.03 1xrsA1 VAL 170 HA -0.04 0.12 0.45 -0.75 4.13 3.91 1xrsA1 VAL 170 HB -0.02 0.01 0.02 -0.04 2.12 2.09 1xrsA1 VAL 170 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 1xrsA1 VAL 170 HG23 -0.01 0.06 0.01 -0.04 0.95 0.97 1xrsA1 ALA 171 H -0.01 0.31 -0.32 -0.55 8.40 7.83 1xrsA1 ALA 171 HA -0.00 0.07 0.44 -0.75 4.34 4.09 1xrsA1 ALA 171 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 1xrsA1 ALA 172 H -0.01 0.59 -0.11 -0.55 8.40 8.33 1xrsA1 ALA 172 HA 0.00 -0.01 0.32 -0.75 4.34 3.90 1xrsA1 ALA 172 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.37 1xrsA1 ALA 173 H -0.03 0.32 -0.49 -0.55 8.40 7.66 1xrsA1 ALA 173 HA -0.04 0.10 0.31 -0.75 4.34 3.96 1xrsA1 ALA 173 HB3 -0.05 0.05 0.06 -0.04 1.41 1.43 1xrsA1 LYS 174 H -0.02 0.38 -0.26 -0.55 8.42 7.97 1xrsA1 LYS 174 HA -0.01 0.24 0.73 -0.75 4.32 4.51 1xrsA1 LYS 174 HB2 -0.01 -0.05 0.09 -0.04 1.87 1.87 1xrsA1 LYS 174 HB3 -0.02 0.02 0.06 -0.04 1.79 1.81 1xrsA1 LYS 174 HG2 -0.01 0.38 0.23 -0.04 1.46 2.02 1xrsA1 LYS 174 HG3 -0.00 0.04 0.06 -0.04 1.46 1.52 1xrsA1 LYS 174 HD2 -0.01 -0.10 -0.01 -0.04 1.69 1.53 1xrsA1 LYS 174 HD3 -0.00 -0.05 -0.00 -0.04 1.68 1.58 1xrsA1 LYS 174 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1xrsA1 LYS 174 HE3 -0.02 0.04 0.01 -0.04 2.99 2.99 1xrsA1 GLN 175 H -0.00 0.27 -0.30 -0.55 8.47 7.89 1xrsA1 GLN 175 HA 0.01 0.01 0.46 -0.75 4.36 4.08 1xrsA1 GLN 175 HB2 0.01 0.14 0.05 -0.04 2.15 2.31 1xrsA1 GLN 175 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 1xrsA1 GLN 175 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.34 1xrsA1 GLN 175 HG3 0.02 0.01 0.09 -0.04 2.39 2.47 1xrsA1 GLN 175 HE21 0.02 -0.10 -0.00 -0.04 6.97 6.85 1xrsA1 GLN 175 HE22 0.02 0.04 0.00 -0.04 7.69 7.70 1xrsA1 GLY 176 H 0.00 0.14 -0.80 -0.55 8.43 7.23 1xrsA1 GLY 176 HA2 0.01 0.08 0.15 -0.51 4.01 3.75 1xrsA1 GLY 176 HA3 0.02 0.09 0.77 -0.51 4.01 4.38 1xrsA1 ALA 177 H 0.01 0.40 0.02 -0.55 8.40 8.28 1xrsA1 ALA 177 HA 0.04 -0.02 0.42 -0.75 4.34 4.03 1xrsA1 ALA 177 HB3 -0.00 -0.03 -0.13 -0.04 1.41 1.21 1xrsA1 ASP 178 H 0.06 0.54 0.38 -0.55 8.40 8.83 1xrsA1 ASP 178 HA 0.02 0.20 0.79 -0.75 4.63 4.89 1xrsA1 ASP 178 HB2 0.09 -0.04 0.09 -0.04 2.71 2.80 1xrsA1 ASP 178 HB3 0.08 0.03 0.11 -0.04 2.70 2.87 1xrsA1 VAL 179 H 0.02 0.42 0.30 -0.55 8.24 8.43 1xrsA1 VAL 179 HA -0.07 0.30 0.92 -0.75 4.13 4.53 1xrsA1 VAL 179 HB 0.05 -0.12 -0.02 -0.04 2.12 1.99 1xrsA1 VAL 179 HG13 -0.23 -0.01 -0.30 -0.04 0.97 0.38 1xrsA1 VAL 179 HG23 0.10 0.01 -0.26 -0.04 0.95 0.76 1xrsA1 ILE 180 H -0.18 0.75 0.23 -0.55 8.25 8.51 1xrsA1 ILE 180 HA -0.21 0.22 1.02 -0.75 4.18 4.46 1xrsA1 ILE 180 HB -0.13 0.04 0.04 -0.04 1.89 1.80 1xrsA1 ILE 180 HG12 -0.08 -0.05 -0.17 -0.04 1.49 1.15 1xrsA1 ILE 180 HG13 -0.09 -0.01 -0.57 -0.04 1.21 0.49 1xrsA1 ILE 180 HG23 -0.10 -0.05 -0.23 -0.04 0.93 0.51 1xrsA1 ILE 180 HD13 -0.08 -0.01 -0.14 -0.04 0.88 0.62 1xrsA1 ALA 181 H -0.25 0.64 0.31 -0.55 8.40 8.56 1xrsA1 ALA 181 HA -0.15 0.25 1.03 -0.75 4.34 4.72 1xrsA1 ALA 181 HB3 -0.14 -0.00 -0.12 -0.04 1.41 1.10 1xrsA1 VAL 182 H -0.05 0.43 0.19 -0.55 8.24 8.26 1xrsA1 VAL 182 HA -0.05 0.23 0.89 -0.75 4.13 4.45 1xrsA1 VAL 182 HB -0.04 0.01 0.12 -0.04 2.12 2.17 1xrsA1 VAL 182 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.78 1xrsA1 VAL 182 HG23 -0.06 0.01 -0.05 -0.04 0.95 0.81 1xrsA1 ILE 183 H -0.06 0.46 0.19 -0.55 8.25 8.28 1xrsA1 ILE 183 HA -0.26 -0.04 0.31 -0.75 4.18 3.43 1xrsA1 ILE 183 HB -0.09 -0.08 0.10 -0.04 1.89 1.77 1xrsA1 ILE 183 HG12 0.01 -0.02 -0.09 -0.04 1.49 1.35 1xrsA1 ILE 183 HG13 -0.04 0.01 -0.08 -0.04 1.21 1.06 1xrsA1 ILE 183 HG23 -0.19 0.00 -0.20 -0.04 0.93 0.50 1xrsA1 ILE 183 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.75 1xrsA1 ARG 184 H -0.89 -0.01 0.13 -0.55 8.46 7.13 1xrsA1 ARG 184 HA -0.21 0.34 0.31 -0.75 4.34 4.02 1xrsA1 ARG 184 HB2 -0.29 -0.03 0.11 -0.04 1.90 1.65 1xrsA1 ARG 184 HB3 -0.65 -0.08 0.07 -0.04 1.80 1.10 1xrsA1 ARG 184 HG2 -0.14 0.00 -0.11 -0.04 1.67 1.37 1xrsA1 ARG 184 HG3 -0.14 -0.07 0.05 -0.04 1.67 1.46 1xrsA1 ARG 184 HD2 0.02 -0.07 0.05 -0.04 3.22 3.18 1xrsA1 ARG 184 HD3 0.02 -0.02 0.06 -0.04 3.22 3.24 1xrsA1 THR 185 H -0.29 0.09 -0.25 -0.55 8.28 7.29 1xrsA1 THR 185 HA -0.26 0.29 0.11 -0.75 4.39 3.78 1xrsA1 THR 185 HB -0.56 -0.17 -0.04 -0.04 4.32 3.50 1xrsA1 THR 185 HG23 -0.33 0.07 -0.02 -0.04 1.22 0.90 1xrsA1 THR 186 H -0.17 0.38 0.15 -0.55 8.28 8.09 1xrsA1 THR 186 HA -0.10 0.01 0.33 -0.75 4.39 3.87 1xrsA1 THR 186 HB -0.19 0.04 0.08 -0.04 4.32 4.21 1xrsA1 THR 186 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.06 1xrsA1 GLY 187 H -0.01 0.12 0.14 -0.55 8.43 8.13 1xrsA1 GLY 187 HA2 0.03 0.01 0.31 -0.51 4.01 3.85 1xrsA1 GLY 187 HA3 0.02 0.17 0.43 -0.51 4.01 4.12 1xrsA1 GLN 188 H -0.04 0.53 -0.23 -0.55 8.47 8.18 1xrsA1 GLN 188 HA 0.02 0.06 0.26 -0.75 4.36 3.95 1xrsA1 GLN 188 HB2 -0.07 0.10 0.05 -0.04 2.15 2.19 1xrsA1 GLN 188 HB3 -0.02 0.02 0.01 -0.04 2.02 1.98 1xrsA1 GLN 188 HG2 0.01 0.04 0.02 -0.04 2.40 2.42 1xrsA1 GLN 188 HG3 0.08 0.00 0.13 -0.04 2.39 2.57 1xrsA1 GLN 188 HE21 0.06 0.09 0.27 -0.04 6.97 7.35 1xrsA1 GLN 188 HE22 0.02 0.05 0.09 -0.04 7.69 7.81 1xrsA1 SER 189 H 0.05 0.05 -0.40 -0.55 8.46 7.62 1xrsA1 SER 189 HA 0.05 0.16 0.47 -0.75 4.49 4.42 1xrsA1 SER 189 HB2 0.12 -0.18 -0.22 -0.04 3.95 3.63 1xrsA1 SER 189 HB3 0.15 0.09 -0.25 -0.04 3.93 3.88 1xrsA1 LEU 190 H 0.03 0.56 -0.44 -0.55 8.37 7.97 1xrsA1 LEU 190 HA 0.02 0.08 0.67 -0.75 4.35 4.37 1xrsA1 LEU 190 HB2 0.03 0.17 0.11 -0.04 1.64 1.90 1xrsA1 LEU 190 HB3 0.02 -0.05 0.06 -0.04 1.64 1.64 1xrsA1 LEU 190 HG 0.02 -0.11 -0.04 -0.04 1.64 1.47 1xrsA1 LEU 190 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1xrsA1 LEU 190 HD23 0.00 0.00 -0.01 -0.04 0.89 0.85 1xrsA1 LEU 191 H -0.02 0.32 -0.08 -0.55 8.37 8.05 1xrsA1 LEU 191 HA -0.00 0.03 0.52 -0.75 4.35 4.15 1xrsA1 LEU 191 HB2 -0.15 0.20 0.24 -0.04 1.64 1.90 1xrsA1 LEU 191 HB3 -0.48 0.00 0.08 -0.04 1.64 1.20 1xrsA1 LEU 191 HG -0.49 -0.01 0.05 -0.04 1.64 1.15 1xrsA1 LEU 191 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.89 1xrsA1 LEU 191 HD23 -0.05 -0.01 0.07 -0.04 0.89 0.86 1xrsA1 ASP 192 H 0.14 0.14 0.11 -0.55 8.40 8.24 1xrsA1 ASP 192 HA 0.05 0.18 0.73 -0.75 4.63 4.84 1xrsA1 ASP 192 HB2 0.08 0.04 0.04 -0.04 2.71 2.83 1xrsA1 ASP 192 HB3 0.14 -0.00 0.12 -0.04 2.70 2.91 1xrsA1 TYR 193 H -0.17 0.34 -0.37 -0.55 8.29 7.54 1xrsA1 TYR 193 HA 0.02 0.06 0.47 -0.75 4.56 4.36 1xrsA1 TYR 193 HB2 0.01 -0.01 0.06 -0.04 3.06 3.07 1xrsA1 TYR 193 HB3 0.01 0.10 -0.23 -0.04 2.98 2.82 1xrsA1 TYR 193 HD2 0.00 -0.03 -0.33 -0.04 7.15 6.75 1xrsA1 TYR 193 HE2 -0.02 0.00 -0.05 -0.04 6.85 6.74 1xrsA1 VAL 194 H 0.12 0.13 0.08 -0.55 8.24 8.01 1xrsA1 VAL 194 HA -0.10 0.24 0.92 -0.75 4.13 4.44 1xrsA1 VAL 194 HB 0.02 -0.07 0.11 -0.04 2.12 2.14 1xrsA1 VAL 194 HG13 -0.06 0.09 -0.03 -0.04 0.97 0.92 1xrsA1 VAL 194 HG23 -0.00 -0.01 -0.13 -0.04 0.95 0.77 1xrsA1 PRO 195 HA 0.15 0.05 0.45 -0.51 4.44 4.58 1xrsA1 PRO 195 HB2 -0.14 -0.02 -0.02 -0.04 2.28 2.06 1xrsA1 PRO 195 HB3 -0.16 0.05 0.08 -0.04 2.02 1.95 1xrsA1 PRO 195 HG2 -0.41 -0.02 0.09 -0.04 2.03 1.65 1xrsA1 PRO 195 HG3 -0.18 0.05 0.05 -0.04 2.03 1.91 1xrsA1 PRO 195 HD2 -0.07 0.12 0.28 -0.04 3.68 3.97 1xrsA1 PRO 195 HD3 -0.37 0.31 0.20 -0.04 3.65 3.74 1xrsA1 TYR 196 H 0.15 0.18 0.18 -0.55 8.29 8.25 1xrsA1 TYR 196 HA -0.04 0.04 0.89 -0.75 4.56 4.70 1xrsA1 TYR 196 HB2 -0.00 0.07 -0.03 -0.04 3.06 3.06 1xrsA1 TYR 196 HB3 -0.01 0.03 0.05 -0.04 2.98 3.02 1xrsA1 TYR 196 HD2 -0.01 0.06 -0.07 -0.04 7.15 7.08 1xrsA1 TYR 196 HE2 -0.01 0.04 0.03 -0.04 6.85 6.88 1xrsA1 GLY 197 H -0.64 -0.03 0.13 -0.55 8.43 7.35 1xrsA1 GLY 197 HA2 -0.42 -0.01 0.35 -0.51 4.01 3.42 1xrsA1 GLY 197 HA3 -0.19 0.25 0.61 -0.51 4.01 4.17 1xrsA1 ALA 198 H -0.09 0.14 0.11 -0.55 8.40 8.01 1xrsA1 ALA 198 HA -0.11 -0.01 0.42 -0.75 4.34 3.88 1xrsA1 ALA 198 HB3 -0.08 0.02 0.02 -0.04 1.41 1.33 1xrsA1 THR 199 H -0.08 0.10 0.18 -0.55 8.28 7.93 1xrsA1 THR 199 HA 0.03 0.21 0.95 -0.75 4.39 4.83 1xrsA1 THR 199 HB 0.05 -0.05 0.13 -0.04 4.32 4.41 1xrsA1 THR 199 HG23 0.19 -0.02 -0.02 -0.04 1.22 1.33 1xrsA1 THR 200 H 0.06 0.22 0.23 -0.55 8.28 8.25 1xrsA1 THR 200 HA 0.07 -0.03 0.96 -0.75 4.39 4.64 1xrsA1 THR 200 HB 0.07 0.07 0.08 -0.04 4.32 4.50 1xrsA1 THR 200 HG23 0.08 0.01 -0.01 -0.04 1.22 1.26 1xrsA1 GLU 201 H 0.09 0.13 0.17 -0.55 8.60 8.44 1xrsA1 GLU 201 HA 0.06 0.11 0.57 -0.75 4.29 4.28 1xrsA1 GLU 201 HB2 0.07 -0.02 0.01 -0.04 2.09 2.12 1xrsA1 GLU 201 HB3 0.06 0.02 0.02 -0.04 1.99 2.05 1xrsA1 GLU 201 HG2 0.05 0.12 -0.08 -0.04 2.34 2.39 1xrsA1 GLU 201 HG3 0.06 -0.23 -0.86 -0.04 2.34 1.27 1xrsA1 GLY 202 H 0.07 0.21 0.06 -0.55 8.43 8.23 1xrsA1 GLY 202 HA2 0.13 0.02 0.41 -0.51 4.01 4.05 1xrsA1 GLY 202 HA3 -0.01 0.10 0.42 -0.51 4.01 4.02 1xrsA1 PHE 203 H 0.15 0.16 0.15 -0.55 8.34 8.24 1xrsA1 PHE 203 HA -0.03 0.09 0.54 -0.75 4.62 4.46 1xrsA1 PHE 203 HB2 -0.01 0.00 0.13 -0.04 3.15 3.23 1xrsA1 PHE 203 HB3 -0.04 0.04 0.07 -0.04 3.06 3.09 1xrsA1 PHE 203 HD2 -0.01 0.00 0.03 -0.04 7.28 7.26 1xrsA1 PHE 203 HE2 -0.01 0.03 0.00 -0.04 7.38 7.36 1xrsA1 PHE 203 HZ -0.00 0.03 0.00 -0.04 7.32 7.31 1xrsA1 GLY 204 H -0.30 0.17 0.17 -0.55 8.43 7.92 1xrsA1 GLY 204 HA2 -0.34 0.04 0.34 -0.51 4.01 3.54 1xrsA1 GLY 204 HA3 -0.35 0.00 0.44 -0.51 4.01 3.60 1xrsA1 GLY 205 H -0.09 0.16 -0.95 -0.55 8.43 7.01 1xrsA1 GLY 205 HA2 -0.08 -0.19 -0.05 -0.51 4.01 3.18 1xrsA1 GLY 205 HA3 -0.14 0.42 0.53 -0.51 4.01 4.30 1xrsA1 THR 206 H -0.08 -0.03 -0.01 -0.55 8.28 7.61 1xrsA1 THR 206 HA -0.07 0.06 0.35 -0.75 4.39 3.97 1xrsA1 THR 206 HB -0.05 0.13 -0.07 -0.04 4.32 4.30 1xrsA1 THR 206 HG23 -0.00 0.09 -0.16 -0.04 1.22 1.11 1xrsA1 TYR 207 H 0.03 0.10 0.12 -0.55 8.29 7.99 1xrsA1 TYR 207 HA -0.03 -0.01 0.41 -0.75 4.56 4.17 1xrsA1 TYR 207 HB2 -0.03 -0.07 0.05 -0.04 3.06 2.97 1xrsA1 TYR 207 HB3 -0.04 0.11 -0.12 -0.04 2.98 2.89 1xrsA1 TYR 207 HD2 -0.03 0.02 0.12 -0.04 7.15 7.22 1xrsA1 TYR 207 HE2 -0.01 0.02 0.08 -0.04 6.85 6.90 1xrsA1 ALA 208 H 0.10 0.15 0.17 -0.55 8.40 8.28 1xrsA1 ALA 208 HA 0.19 0.12 0.70 -0.75 4.34 4.60 1xrsA1 ALA 208 HB3 0.12 0.01 0.11 -0.04 1.41 1.61 1xrsA1 THR 209 H -0.11 0.26 0.09 -0.55 8.28 7.97 1xrsA1 THR 209 HA -0.22 0.30 0.77 -0.75 4.39 4.49 1xrsA1 THR 209 HB -0.09 -0.15 -0.05 -0.04 4.32 3.99 1xrsA1 THR 209 HG23 -0.18 0.11 -0.07 -0.04 1.22 1.03 1xrsA1 GLN 210 H -0.28 0.28 0.12 -0.55 8.47 8.05 1xrsA1 GLN 210 HA -0.53 0.15 0.35 -0.75 4.36 3.59 1xrsA1 GLN 210 HB2 -0.17 0.08 0.09 -0.04 2.15 2.11 1xrsA1 GLN 210 HB3 -0.13 -0.07 0.15 -0.04 2.02 1.93 1xrsA1 GLN 210 HG2 -0.06 -0.05 -0.21 -0.04 2.40 2.04 1xrsA1 GLN 210 HG3 -0.05 0.04 -0.02 -0.04 2.39 2.32 1xrsA1 GLN 210 HE21 0.01 0.10 -0.01 -0.04 6.97 7.03 1xrsA1 GLN 210 HE22 -0.00 -0.10 0.02 -0.04 7.69 7.57 1xrsA1 GLU 211 H -0.22 0.05 -0.16 -0.55 8.60 7.73 1xrsA1 GLU 211 HA -0.09 0.17 0.37 -0.75 4.29 3.99 1xrsA1 GLU 211 HB2 -0.26 0.02 0.04 -0.04 2.09 1.85 1xrsA1 GLU 211 HB3 -0.19 -0.00 -0.35 -0.04 1.99 1.41 1xrsA1 GLU 211 HG2 -0.11 -0.12 -0.07 -0.04 2.34 2.00 1xrsA1 GLU 211 HG3 -0.09 -0.00 -0.37 -0.04 2.34 1.83 1xrsA1 ASN 212 H -0.11 0.06 -0.40 -0.55 8.53 7.54 1xrsA1 ASN 212 HA -0.06 -0.04 0.37 -0.75 4.76 4.27 1xrsA1 ASN 212 HB2 0.00 0.01 0.13 -0.04 2.88 2.98 1xrsA1 ASN 212 HB3 0.07 0.06 0.02 -0.04 2.79 2.89 1xrsA1 ASN 212 HD21 0.01 -0.12 0.04 -0.04 7.03 6.92 1xrsA1 ASN 212 HD22 0.04 0.22 -0.12 -0.04 7.74 7.84 1xrsA1 PHE 213 H 0.11 0.49 -0.29 -0.55 8.34 8.10 1xrsA1 PHE 213 HA -0.03 0.00 0.32 -0.75 4.62 4.15 1xrsA1 PHE 213 HB2 -0.02 0.14 0.11 -0.04 3.15 3.34 1xrsA1 PHE 213 HB3 -0.02 0.07 -0.14 -0.04 3.06 2.94 1xrsA1 PHE 213 HD2 -0.01 -0.04 -0.18 -0.04 7.28 7.00 1xrsA1 PHE 213 HE2 -0.00 0.03 -0.06 -0.04 7.38 7.30 1xrsA1 PHE 213 HZ 0.02 0.01 -0.11 -0.04 7.32 7.19 1xrsA1 ARG 214 H 0.10 0.45 -0.11 -0.55 8.46 8.34 1xrsA1 ARG 214 HA 0.05 0.14 0.39 -0.75 4.34 4.17 1xrsA1 ARG 214 HB2 0.03 0.05 0.12 -0.04 1.90 2.06 1xrsA1 ARG 214 HB3 0.01 0.00 0.16 -0.04 1.80 1.93 1xrsA1 ARG 214 HG2 0.02 -0.02 -0.14 -0.04 1.67 1.48 1xrsA1 ARG 214 HG3 0.03 0.09 0.03 -0.04 1.67 1.78 1xrsA1 ARG 214 HD2 0.02 0.03 -0.02 -0.04 3.22 3.20 1xrsA1 ARG 214 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1xrsA1 LEU 215 H 0.00 0.47 -0.12 -0.55 8.37 8.17 1xrsA1 LEU 215 HA 0.01 0.05 0.39 -0.75 4.35 4.04 1xrsA1 LEU 215 HB2 -0.07 0.05 0.15 -0.04 1.64 1.73 1xrsA1 LEU 215 HB3 -0.06 -0.03 -0.03 -0.04 1.64 1.48 1xrsA1 LEU 215 HG -0.05 -0.05 -0.02 -0.04 1.64 1.48 1xrsA1 LEU 215 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1xrsA1 LEU 215 HD23 -0.12 0.05 -0.12 -0.04 0.89 0.65 1xrsA1 MET 216 H -0.01 0.47 -0.05 -0.55 8.47 8.33 1xrsA1 MET 216 HA -0.04 -0.09 0.31 -0.75 4.52 3.95 1xrsA1 MET 216 HB2 -0.03 -0.01 0.13 -0.04 2.15 2.20 1xrsA1 MET 216 HB3 -0.05 0.15 0.11 -0.04 2.03 2.20 1xrsA1 MET 216 HG2 -0.08 -0.01 -0.05 -0.04 2.63 2.45 1xrsA1 MET 216 HG3 -0.08 0.06 -0.12 -0.04 2.56 2.37 1xrsA1 MET 216 HE3 -0.06 -0.00 -0.03 -0.04 2.10 1.97 1xrsA1 ARG 217 H -0.01 0.78 -0.11 -0.55 8.46 8.56 1xrsA1 ARG 217 HA -0.07 -0.03 0.29 -0.75 4.34 3.77 1xrsA1 ARG 217 HB2 -0.02 -0.01 0.03 -0.04 1.90 1.86 1xrsA1 ARG 217 HB3 0.01 0.01 0.09 -0.04 1.80 1.87 1xrsA1 ARG 217 HG2 0.01 -0.02 -0.09 -0.04 1.67 1.53 1xrsA1 ARG 217 HG3 -0.04 0.00 0.09 -0.04 1.67 1.68 1xrsA1 ARG 217 HD2 0.00 0.14 -0.02 -0.04 3.22 3.29 1xrsA1 ARG 217 HD3 0.03 0.01 0.06 -0.04 3.22 3.28 1xrsA1 GLU 218 H -0.00 0.62 -0.20 -0.55 8.60 8.47 1xrsA1 GLU 218 HA -0.00 0.03 0.45 -0.75 4.29 4.02 1xrsA1 GLU 218 HB2 0.01 0.15 0.19 -0.04 2.09 2.40 1xrsA1 GLU 218 HB3 0.01 -0.01 0.18 -0.04 1.99 2.12 1xrsA1 GLU 218 HG2 0.01 -0.05 -0.03 -0.04 2.34 2.23 1xrsA1 GLU 218 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 1xrsA1 ALA 219 H -0.02 0.58 -0.06 -0.55 8.40 8.35 1xrsA1 ALA 219 HA -0.01 -0.02 0.41 -0.75 4.34 3.96 1xrsA1 ALA 219 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 1xrsA1 LEU 220 H -0.06 0.63 0.06 -0.55 8.37 8.45 1xrsA1 LEU 220 HA -0.09 -0.06 0.29 -0.75 4.35 3.74 1xrsA1 LEU 220 HB2 -0.15 0.13 0.04 -0.04 1.64 1.62 1xrsA1 LEU 220 HB3 -0.18 0.04 -0.03 -0.04 1.64 1.42 1xrsA1 LEU 220 HG -0.09 0.11 -0.03 -0.04 1.64 1.59 1xrsA1 LEU 220 HD13 -0.14 -0.00 -0.18 -0.04 0.93 0.57 1xrsA1 LEU 220 HD23 -0.09 -0.05 -0.13 -0.04 0.89 0.59 1xrsA1 ASP 221 H -0.07 0.57 -0.39 -0.55 8.40 7.96 1xrsA1 ASP 221 HA -0.08 0.03 0.45 -0.75 4.63 4.27 1xrsA1 ASP 221 HB2 -0.02 0.17 0.23 -0.04 2.71 3.05 1xrsA1 ASP 221 HB3 0.01 -0.09 0.05 -0.04 2.70 2.62 1xrsA1 LYS 222 H -0.03 0.48 -0.08 -0.55 8.42 8.23 1xrsA1 LYS 222 HA 0.00 -0.00 0.47 -0.75 4.32 4.03 1xrsA1 LYS 222 HB2 -0.01 0.12 0.25 -0.04 1.87 2.20 1xrsA1 LYS 222 HB3 -0.01 -0.08 0.21 -0.04 1.79 1.86 1xrsA1 LYS 222 HG2 0.01 -0.00 0.06 -0.04 1.46 1.49 1xrsA1 LYS 222 HG3 0.00 -0.06 0.03 -0.04 1.46 1.39 1xrsA1 LYS 222 HD2 -0.00 0.02 -0.19 -0.04 1.69 1.48 1xrsA1 LYS 222 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.58 1xrsA1 LYS 222 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.87 1xrsA1 LYS 222 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 1xrsA1 VAL 223 H -0.04 0.40 0.07 -0.55 8.24 8.12 1xrsA1 VAL 223 HA -0.03 -0.02 0.39 -0.75 4.13 3.72 1xrsA1 VAL 223 HB -0.03 -0.09 0.10 -0.04 2.12 2.05 1xrsA1 VAL 223 HG13 -0.07 0.03 -0.13 -0.04 0.97 0.76 1xrsA1 VAL 223 HG23 -0.03 0.02 0.06 -0.04 0.95 0.96 1xrsA1 GLY 224 H -0.08 0.47 -0.54 -0.55 8.43 7.73 1xrsA1 GLY 224 HA2 -0.16 -0.01 0.47 -0.51 4.01 3.80 1xrsA1 GLY 224 HA3 -0.17 0.09 0.43 -0.51 4.01 3.86 1xrsA1 ALA 225 H -0.02 0.53 0.11 -0.55 8.40 8.47 1xrsA1 ALA 225 HA 0.14 0.04 0.41 -0.75 4.34 4.18 1xrsA1 ALA 225 HB3 0.10 0.00 0.14 -0.04 1.41 1.61 1xrsA1 GLU 226 H -0.02 0.29 -0.50 -0.55 8.60 7.83 1xrsA1 GLU 226 HA 0.01 -0.04 0.41 -0.75 4.29 3.91 1xrsA1 GLU 226 HB2 -0.02 0.07 0.18 -0.04 2.09 2.28 1xrsA1 GLU 226 HB3 -0.02 0.10 0.18 -0.04 1.99 2.21 1xrsA1 GLU 226 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 1xrsA1 GLU 226 HG3 -0.01 -0.10 0.01 -0.04 2.34 2.21 1xrsA1 VAL 227 H -0.06 0.59 0.05 -0.55 8.24 8.27 1xrsA1 VAL 227 HA -0.02 -0.00 0.46 -0.75 4.13 3.82 1xrsA1 VAL 227 HB -0.08 0.08 0.08 -0.04 2.12 2.16 1xrsA1 VAL 227 HG13 -0.03 -0.01 0.03 -0.04 0.97 0.93 1xrsA1 VAL 227 HG23 -0.03 -0.02 0.02 -0.04 0.95 0.88 1xrsA1 GLY 228 H -0.10 0.25 -0.53 -0.55 8.43 7.51 1xrsA1 GLY 228 HA2 -0.05 -0.05 0.29 -0.51 4.01 3.69 1xrsA1 GLY 228 HA3 0.08 -0.02 0.41 -0.51 4.01 3.96 1xrsA1 LYS 229 H -0.46 0.50 0.04 -0.55 8.42 7.95 1xrsA1 LYS 229 HA -0.19 0.21 0.70 -0.75 4.32 4.29 1xrsA1 LYS 229 HB2 -0.07 0.11 -0.28 -0.04 1.87 1.59 1xrsA1 LYS 229 HB3 -0.12 -0.07 -0.12 -0.04 1.79 1.44 1xrsA1 LYS 229 HG2 -0.00 -0.02 -0.17 -0.04 1.46 1.23 1xrsA1 LYS 229 HG3 0.04 0.05 0.06 -0.04 1.46 1.57 1xrsA1 LYS 229 HD2 0.04 -0.08 -0.03 -0.04 1.69 1.58 1xrsA1 LYS 229 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 1xrsA1 LYS 229 HE2 -0.03 -0.00 -0.10 -0.04 2.99 2.82 1xrsA1 LYS 229 HE3 0.00 0.02 -0.11 -0.04 2.99 2.86 1xrsA1 TYR 230 H 0.08 0.25 0.05 -0.55 8.29 8.12 1xrsA1 TYR 230 HA -0.20 0.11 0.83 -0.75 4.56 4.55 1xrsA1 TYR 230 HB2 -0.12 0.03 -0.08 -0.04 3.06 2.86 1xrsA1 TYR 230 HB3 -0.18 0.01 0.13 -0.04 2.98 2.90 1xrsA1 TYR 230 HD2 -0.15 -0.03 -0.09 -0.04 7.15 6.83 1xrsA1 TYR 230 HE2 -0.10 -0.06 -0.06 -0.04 6.85 6.59 1xrsA1 ILE 231 H -0.35 0.15 -0.02 -0.55 8.25 7.48 1xrsA1 ILE 231 HA -0.11 0.19 0.47 -0.75 4.18 3.98 1xrsA1 ILE 231 HB -0.24 -0.09 0.02 -0.04 1.89 1.53 1xrsA1 ILE 231 HG12 -0.11 -0.12 -0.06 -0.04 1.49 1.15 1xrsA1 ILE 231 HG13 -0.10 0.19 -0.06 -0.04 1.21 1.21 1xrsA1 ILE 231 HG23 -0.13 -0.01 -0.31 -0.04 0.93 0.44 1xrsA1 ILE 231 HD13 -0.16 -0.00 -0.12 -0.04 0.88 0.56 1xrsA1 ARG 232 H -0.04 0.59 0.37 -0.55 8.46 8.83 1xrsA1 ARG 232 HA -0.02 0.11 0.64 -0.75 4.34 4.32 1xrsA1 ARG 232 HB2 0.06 0.09 0.28 -0.04 1.90 2.28 1xrsA1 ARG 232 HB3 0.05 -0.09 -0.05 -0.04 1.80 1.67 1xrsA1 ARG 232 HG2 0.22 -0.01 -0.00 -0.04 1.67 1.84 1xrsA1 ARG 232 HG3 0.39 0.06 0.02 -0.04 1.67 2.10 1xrsA1 ARG 232 HD2 0.33 0.15 0.10 -0.04 3.22 3.76 1xrsA1 ARG 232 HD3 0.17 -0.08 0.01 -0.04 3.22 3.27 1xrsA1 LEU 233 H -0.07 0.18 0.26 -0.55 8.37 8.20 1xrsA1 LEU 233 HA -0.15 0.26 0.98 -0.75 4.35 4.68 1xrsA1 LEU 233 HB2 -0.15 0.06 -0.02 -0.04 1.64 1.49 1xrsA1 LEU 233 HB3 -0.13 0.02 0.16 -0.04 1.64 1.65 1xrsA1 LEU 233 HG -0.23 -0.04 -0.20 -0.04 1.64 1.14 1xrsA1 LEU 233 HD13 -0.14 0.00 0.00 -0.04 0.93 0.76 1xrsA1 LEU 233 HD23 -0.16 -0.00 -0.09 -0.04 0.89 0.59 1xrsA1 CYS 234 H -0.16 0.45 0.40 -0.55 8.50 8.65 1xrsA1 CYS 234 HA -0.10 0.58 1.19 -0.75 4.58 5.50 1xrsA1 CYS 234 HB2 -0.09 0.05 -0.27 -0.04 2.97 2.62 1xrsA1 CYS 234 HB3 -0.23 -0.02 -0.10 -0.04 2.97 2.57 1xrsA1 ASN 235 H -0.07 0.43 0.36 -0.55 8.53 8.70 1xrsA1 ASN 235 HA 0.17 0.18 0.56 -0.75 4.76 4.92 1xrsA1 ASN 235 HB2 -0.39 0.03 -0.15 -0.04 2.88 2.33 1xrsA1 ASN 235 HB3 -0.05 0.03 -0.04 -0.04 2.79 2.69 1xrsA1 ASN 235 HD21 0.06 0.02 0.02 -0.04 7.03 7.08 1xrsA1 ASN 235 HD22 -0.06 0.05 0.14 -0.04 7.74 7.83 1xrsA1 TYR 236 H 0.34 0.19 0.14 -0.55 8.29 8.41 1xrsA1 TYR 236 HA -0.02 0.05 1.08 -0.75 4.56 4.92 1xrsA1 TYR 236 HB2 0.00 0.03 0.10 -0.04 3.06 3.15 1xrsA1 TYR 236 HB3 -0.03 -0.06 -0.01 -0.04 2.98 2.84 1xrsA1 TYR 236 HD2 -0.06 -0.14 -0.17 -0.04 7.15 6.73 1xrsA1 TYR 236 HE2 -0.06 0.06 -0.18 -0.04 6.85 6.62 1xrsA1 CYS 237 H 0.03 0.56 0.28 -0.55 8.50 8.82 1xrsA1 CYS 237 HA 0.10 0.15 0.67 -0.75 4.58 4.75 1xrsA1 CYS 237 HB2 0.02 0.30 0.09 -0.04 2.97 3.35 1xrsA1 CYS 237 HB3 0.04 -0.12 -0.07 -0.04 2.97 2.78 1xrsA1 SER 238 H 0.06 0.02 -0.01 -0.55 8.46 7.99 1xrsA1 SER 238 HA 0.13 -0.01 0.27 -0.75 4.49 4.12 1xrsA1 SER 238 HB2 0.15 0.01 -0.04 -0.04 3.95 4.03 1xrsA1 SER 238 HB3 0.42 -0.02 -0.04 -0.04 3.93 4.24 1xrsA1 GLY 239 H 0.14 0.04 0.15 -0.55 8.43 8.21 1xrsA1 GLY 239 HA2 0.08 0.07 0.36 -0.51 4.01 4.00 1xrsA1 GLY 239 HA3 0.08 0.19 1.01 -0.51 4.01 4.77 1xrsA1 LEU 240 H 0.04 0.71 0.23 -0.55 8.37 8.80 1xrsA1 LEU 240 HA 0.04 0.03 0.47 -0.75 4.35 4.13 1xrsA1 LEU 240 HB2 0.03 0.35 -0.03 -0.04 1.64 1.95 1xrsA1 LEU 240 HB3 0.04 -0.10 0.07 -0.04 1.64 1.61 1xrsA1 LEU 240 HG 0.02 0.01 -0.01 -0.04 1.64 1.62 1xrsA1 LEU 240 HD13 0.03 0.03 -0.11 -0.04 0.93 0.83 1xrsA1 LEU 240 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 1xrsA1 CYS 241 H 0.04 0.18 -0.42 -0.55 8.50 7.76 1xrsA1 CYS 241 HA 0.05 0.20 0.91 -0.75 4.58 4.98 1xrsA1 CYS 241 HB2 0.02 0.11 -0.11 -0.04 2.97 2.95 1xrsA1 CYS 241 HB3 0.03 -0.14 0.05 -0.04 2.97 2.87 1xrsA1 MET 242 H 0.05 0.33 -0.33 -0.55 8.47 7.98 1xrsA1 MET 242 HA 0.05 0.33 0.24 -0.75 4.52 4.39 1xrsA1 MET 242 HB2 0.05 -0.03 -0.04 -0.04 2.15 2.09 1xrsA1 MET 242 HB3 0.04 0.02 -0.19 -0.04 2.03 1.86 1xrsA1 MET 242 HG2 0.05 -0.04 -0.35 -0.04 2.63 2.25 1xrsA1 MET 242 HG3 0.07 0.02 -0.13 -0.04 2.56 2.48 1xrsA1 MET 242 HE3 0.05 0.01 -0.04 -0.04 2.10 2.08 1xrsA1 PRO 243 HA -0.11 0.09 0.31 -0.51 4.44 4.21 1xrsA1 PRO 243 HB2 0.08 0.07 -0.08 -0.04 2.28 2.30 1xrsA1 PRO 243 HB3 0.02 0.06 -0.06 -0.04 2.02 1.99 1xrsA1 PRO 243 HG2 0.14 -0.03 -0.26 -0.04 2.03 1.84 1xrsA1 PRO 243 HG3 0.12 0.14 0.03 -0.04 2.03 2.28 1xrsA1 PRO 243 HD2 0.06 0.04 -0.53 -0.04 3.68 3.21 1xrsA1 PRO 243 HD3 0.06 0.08 -0.20 -0.04 3.65 3.55 1xrsA1 GLU 244 H 0.03 0.21 -0.21 -0.55 8.60 8.08 1xrsA1 GLU 244 HA -0.01 0.03 0.45 -0.75 4.29 4.01 1xrsA1 GLU 244 HB2 0.03 0.16 0.10 -0.04 2.09 2.34 1xrsA1 GLU 244 HB3 0.01 -0.02 -0.07 -0.04 1.99 1.87 1xrsA1 GLU 244 HG2 0.04 0.04 -0.20 -0.04 2.34 2.18 1xrsA1 GLU 244 HG3 0.05 0.04 -0.05 -0.04 2.34 2.34 1xrsA1 ILE 245 H 0.02 0.62 -0.11 -0.55 8.25 8.23 1xrsA1 ILE 245 HA 0.01 -0.03 0.35 -0.75 4.18 3.76 1xrsA1 ILE 245 HB 0.07 0.18 0.04 -0.04 1.89 2.14 1xrsA1 ILE 245 HG12 0.03 -0.05 -0.06 -0.04 1.49 1.37 1xrsA1 ILE 245 HG13 0.01 -0.11 -0.08 -0.04 1.21 0.99 1xrsA1 ILE 245 HG23 0.21 0.04 -0.14 -0.04 0.93 0.99 1xrsA1 ILE 245 HD13 0.05 0.02 -0.23 -0.04 0.88 0.67 1xrsA1 ALA 246 H -0.00 0.36 -0.40 -0.55 8.40 7.81 1xrsA1 ALA 246 HA 0.04 0.05 0.37 -0.75 4.34 4.04 1xrsA1 ALA 246 HB3 -0.06 0.03 0.03 -0.04 1.41 1.36 1xrsA1 ALA 247 H -0.08 0.68 0.09 -0.55 8.40 8.54 1xrsA1 ALA 247 HA -0.11 0.08 0.41 -0.75 4.34 3.97 1xrsA1 ALA 247 HB3 -0.12 -0.01 0.09 -0.04 1.41 1.34 1xrsA1 MET 248 H -0.01 0.64 -0.26 -0.55 8.47 8.29 1xrsA1 MET 248 HA -0.00 0.01 0.30 -0.75 4.52 4.08 1xrsA1 MET 248 HB2 -0.03 0.33 0.16 -0.04 2.15 2.56 1xrsA1 MET 248 HB3 -0.05 0.05 -0.04 -0.04 2.03 1.95 1xrsA1 MET 248 HG2 -0.20 -0.10 -0.01 -0.04 2.63 2.27 1xrsA1 MET 248 HG3 -0.07 0.02 0.02 -0.04 2.56 2.49 1xrsA1 MET 248 HE3 -0.03 -0.00 -0.16 -0.04 2.10 1.86 1xrsA1 GLY 249 H 0.18 0.55 -0.20 -0.55 8.43 8.42 1xrsA1 GLY 249 HA2 0.36 -0.03 0.39 -0.51 4.01 4.23 1xrsA1 GLY 249 HA3 0.19 0.06 0.22 -0.51 4.01 3.97 1xrsA1 ALA 250 H 0.05 0.32 -0.61 -0.55 8.40 7.62 1xrsA1 ALA 250 HA 0.04 0.16 0.52 -0.75 4.34 4.30 1xrsA1 ALA 250 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 1xrsA1 ILE 251 H 0.05 0.35 -0.18 -0.55 8.25 7.93 1xrsA1 ILE 251 HA 0.05 0.21 0.52 -0.75 4.18 4.21 1xrsA1 ILE 251 HB 0.04 -0.05 0.07 -0.04 1.89 1.90 1xrsA1 ILE 251 HG12 0.03 0.19 0.20 -0.04 1.49 1.87 1xrsA1 ILE 251 HG13 0.04 -0.05 -0.05 -0.04 1.21 1.11 1xrsA1 ILE 251 HG23 0.02 0.02 -0.02 -0.04 0.93 0.91 1xrsA1 ILE 251 HD13 0.01 -0.05 -0.06 -0.04 0.88 0.74 1xrsA1 GLU 252 H 0.10 0.14 -0.28 -0.55 8.60 8.01 1xrsA1 GLU 252 HA 0.06 0.12 0.66 -0.75 4.29 4.37 1xrsA1 GLU 252 HB2 0.22 -0.04 -0.06 -0.04 2.09 2.18 1xrsA1 GLU 252 HB3 0.13 -0.06 -0.10 -0.04 1.99 1.92 1xrsA1 GLU 252 HG2 0.09 0.13 -0.05 -0.04 2.34 2.47 1xrsA1 GLU 252 HG3 0.12 -0.11 -0.00 -0.04 2.34 2.31 1xrsA1 ARG 253 H 0.07 0.00 -0.56 -0.55 8.46 7.42 1xrsA1 ARG 253 HA 0.04 0.24 0.43 -0.75 4.34 4.30 1xrsA1 ARG 253 HB2 0.04 0.08 0.03 -0.04 1.90 2.01 1xrsA1 ARG 253 HB3 0.04 -0.03 -0.26 -0.04 1.80 1.52 1xrsA1 ARG 253 HG2 0.04 -0.01 -0.11 -0.04 1.67 1.56 1xrsA1 ARG 253 HG3 0.05 -0.05 0.31 -0.04 1.67 1.93 1xrsA1 ARG 253 HD2 0.05 0.07 0.00 -0.04 3.22 3.30 1xrsA1 ARG 253 HD3 0.04 -0.03 0.03 -0.04 3.22 3.22 1xrsA1 LEU 254 H -0.00 0.24 0.11 -0.55 8.37 8.17 1xrsA1 LEU 254 HA -0.10 -0.00 0.45 -0.75 4.35 3.95 1xrsA1 LEU 254 HB2 -0.09 0.01 -0.16 -0.04 1.64 1.37 1xrsA1 LEU 254 HB3 -0.18 0.02 -0.05 -0.04 1.64 1.40 1xrsA1 LEU 254 HG -0.17 -0.07 -0.00 -0.04 1.64 1.35 1xrsA1 LEU 254 HD13 -0.95 -0.03 -0.17 -0.04 0.93 -0.27 1xrsA1 LEU 254 HD23 -0.38 -0.01 -0.21 -0.04 0.89 0.25 1xrsA1 ASP 255 H -0.04 0.37 0.34 -0.55 8.40 8.53 1xrsA1 ASP 255 HA 0.06 0.30 0.89 -0.75 4.63 5.12 1xrsA1 ASP 255 HB2 0.07 -0.10 0.18 -0.04 2.71 2.82 1xrsA1 ASP 255 HB3 0.17 0.07 0.10 -0.04 2.70 3.00 1xrsA1 VAL 256 H -0.02 0.51 0.36 -0.55 8.24 8.54 1xrsA1 VAL 256 HA 0.02 0.42 0.88 -0.75 4.13 4.69 1xrsA1 VAL 256 HB 0.05 0.19 0.06 -0.04 2.12 2.38 1xrsA1 VAL 256 HG13 0.06 0.02 -0.30 -0.04 0.97 0.71 1xrsA1 VAL 256 HG23 0.08 -0.07 -0.27 -0.04 0.95 0.64 1xrsA1 MET 257 H -0.01 0.53 0.20 -0.55 8.47 8.65 1xrsA1 MET 257 HA -0.05 0.18 0.82 -0.75 4.52 4.71 1xrsA1 MET 257 HB2 -0.01 0.06 -0.17 -0.04 2.15 1.98 1xrsA1 MET 257 HB3 -0.00 -0.08 -0.19 -0.04 2.03 1.71 1xrsA1 MET 257 HG2 -0.07 -0.08 -0.01 -0.04 2.63 2.43 1xrsA1 MET 257 HG3 -0.03 0.09 -0.47 -0.04 2.56 2.11 1xrsA1 MET 257 HE3 0.04 0.01 -0.24 -0.04 2.10 1.87 1xrsA1 LEU 258 H -0.16 0.48 0.35 -0.55 8.37 8.49 1xrsA1 LEU 258 HA -0.15 0.16 0.63 -0.75 4.35 4.24 1xrsA1 LEU 258 HB2 -0.35 -0.21 0.22 -0.04 1.64 1.26 1xrsA1 LEU 258 HB3 -0.30 -0.07 -0.06 -0.04 1.64 1.18 1xrsA1 LEU 258 HG -0.36 0.10 -0.12 -0.04 1.64 1.22 1xrsA1 LEU 258 HD13 -0.89 -0.00 -0.14 -0.04 0.93 -0.15 1xrsA1 LEU 258 HD23 -0.73 -0.02 -0.13 -0.04 0.89 -0.03 1xrsA1 ASN 259 H -0.07 0.74 0.26 -0.55 8.53 8.91 1xrsA1 ASN 259 HA -0.01 -0.00 0.72 -0.75 4.76 4.71 1xrsA1 ASN 259 HB2 -0.01 0.09 -0.41 -0.04 2.88 2.50 1xrsA1 ASN 259 HB3 -0.00 0.05 0.09 -0.04 2.79 2.88 1xrsA1 ASN 259 HD21 0.02 -0.01 -0.18 -0.04 7.03 6.82 1xrsA1 ASN 259 HD22 0.02 -0.05 -0.42 -0.04 7.74 7.24 1xrsA1 ASP 260 H -0.01 0.08 0.04 -0.55 8.40 7.95 1xrsA1 ASP 260 HA 0.02 0.27 0.90 -0.75 4.63 5.07 1xrsA1 ASP 260 HB2 -0.04 -0.00 0.09 -0.04 2.71 2.72 1xrsA1 ASP 260 HB3 0.09 -0.09 0.07 -0.04 2.70 2.73 1xrsA1 ALA 261 H 0.04 0.22 0.12 -0.55 8.40 8.23 1xrsA1 ALA 261 HA -0.05 0.14 0.32 -0.75 4.34 3.99 1xrsA1 ALA 261 HB3 -0.18 0.04 0.02 -0.04 1.41 1.25 1xrsA1 LEU 262 H 0.11 0.07 -0.12 -0.55 8.37 7.88 1xrsA1 LEU 262 HA 0.05 0.30 0.82 -0.75 4.35 4.76 1xrsA1 LEU 262 HB2 0.24 -0.01 -0.03 -0.04 1.64 1.80 1xrsA1 LEU 262 HB3 0.17 0.01 0.05 -0.04 1.64 1.83 1xrsA1 LEU 262 HG -0.09 0.06 -0.07 -0.04 1.64 1.50 1xrsA1 LEU 262 HD13 -0.07 -0.01 -0.27 -0.04 0.93 0.54 1xrsA1 LEU 262 HD23 -0.17 0.01 -0.07 -0.04 0.89 0.61 1xrsA1 TYR 263 H 0.24 0.13 -0.41 -0.55 8.29 7.71 1xrsA1 TYR 263 HA 0.26 0.10 0.21 -0.75 4.56 4.37 1xrsA1 TYR 263 HB2 0.02 -0.05 0.03 -0.04 3.06 3.02 1xrsA1 TYR 263 HB3 0.05 0.01 0.07 -0.04 2.98 3.06 1xrsA1 TYR 263 HD2 -0.01 -0.04 -0.09 -0.04 7.15 6.98 1xrsA1 TYR 263 HE2 -0.08 0.04 -0.14 -0.04 6.85 6.63 1xrsA1 GLY 264 H 0.17 0.19 -0.13 -0.55 8.43 8.12 1xrsA1 GLY 264 HA2 -0.25 0.04 0.26 -0.51 4.01 3.54 1xrsA1 GLY 264 HA3 -0.01 0.09 0.19 -0.51 4.01 3.78 1xrsA1 ILE 265 H -0.00 0.11 -0.51 -0.55 8.25 7.30 1xrsA1 ILE 265 HA -0.06 0.31 0.38 -0.75 4.18 4.06 1xrsA1 ILE 265 HB 0.00 0.04 0.06 -0.04 1.89 1.95 1xrsA1 ILE 265 HG12 -0.05 0.03 -0.18 -0.04 1.49 1.26 1xrsA1 ILE 265 HG13 -0.02 -0.10 -0.09 -0.04 1.21 0.96 1xrsA1 ILE 265 HG23 -0.04 0.00 -0.26 -0.04 0.93 0.60 1xrsA1 ILE 265 HD13 -0.01 0.00 -0.03 -0.04 0.88 0.80 1xrsA1 LEU 266 H -0.00 0.49 0.02 -0.55 8.37 8.33 1xrsA1 LEU 266 HA -0.18 0.12 0.45 -0.75 4.35 3.99 1xrsA1 LEU 266 HB2 -0.00 -0.01 0.03 -0.04 1.64 1.62 1xrsA1 LEU 266 HB3 -0.50 0.02 -0.02 -0.04 1.64 1.10 1xrsA1 LEU 266 HG 0.07 -0.07 -0.01 -0.04 1.64 1.58 1xrsA1 LEU 266 HD13 0.47 -0.04 -0.11 -0.04 0.93 1.21 1xrsA1 LEU 266 HD23 0.04 0.02 -0.03 -0.04 0.89 0.88 1xrsA1 PHE 267 H -0.13 0.64 -0.06 -0.55 8.34 8.24 1xrsA1 PHE 267 HA -0.08 0.31 1.06 -0.75 4.62 5.15 1xrsA1 PHE 267 HB2 -0.54 -0.04 -0.05 -0.04 3.15 2.47 1xrsA1 PHE 267 HB3 -0.09 -0.01 0.05 -0.04 3.06 2.96 1xrsA1 PHE 267 HD2 0.02 0.01 -0.04 -0.04 7.28 7.22 1xrsA1 PHE 267 HE2 -0.04 -0.02 -0.12 -0.04 7.38 7.16 1xrsA1 PHE 267 HZ 0.04 -0.01 -0.24 -0.04 7.32 7.07 1xrsA1 ARG 268 H -0.17 0.27 -0.15 -0.55 8.46 7.86 1xrsA1 ARG 268 HA -0.06 0.22 0.84 -0.75 4.34 4.60 1xrsA1 ARG 268 HB2 -0.19 -0.01 0.03 -0.04 1.90 1.70 1xrsA1 ARG 268 HB3 -0.06 -0.01 0.06 -0.04 1.80 1.75 1xrsA1 ARG 268 HG2 -0.26 -0.04 -0.36 -0.04 1.67 0.96 1xrsA1 ARG 268 HG3 -0.02 -0.12 -0.16 -0.04 1.67 1.33 1xrsA1 ARG 268 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.18 1xrsA1 ARG 268 HD3 -0.02 0.31 0.11 -0.04 3.22 3.59 1xrsA1 ASP 269 H -0.10 0.16 -0.15 -0.55 8.40 7.77 1xrsA1 ASP 269 HA -0.07 0.20 0.33 -0.75 4.63 4.34 1xrsA1 ASP 269 HB2 -0.05 0.02 -0.17 -0.04 2.71 2.48 1xrsA1 ASP 269 HB3 -0.03 0.03 0.09 -0.04 2.70 2.74 1xrsA1 ILE 270 H -0.06 0.44 -0.20 -0.55 8.25 7.88 1xrsA1 ILE 270 HA -0.03 0.03 0.86 -0.75 4.18 4.29 1xrsA1 ILE 270 HB -0.03 -0.13 -0.23 -0.04 1.89 1.45 1xrsA1 ILE 270 HG12 -0.01 0.03 -0.06 -0.04 1.49 1.40 1xrsA1 ILE 270 HG13 -0.04 0.10 -0.21 -0.04 1.21 1.03 1xrsA1 ILE 270 HG23 -0.01 0.04 -0.24 -0.04 0.93 0.68 1xrsA1 ILE 270 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 1xrsA1 ASN 271 H -0.04 0.71 0.11 -0.55 8.53 8.77 1xrsA1 ASN 271 HA -0.09 0.09 0.21 -0.75 4.76 4.22 1xrsA1 ASN 271 HB2 -0.06 0.31 -0.11 -0.04 2.88 2.99 1xrsA1 ASN 271 HB3 -0.05 -0.10 -0.10 -0.04 2.79 2.51 1xrsA1 ASN 271 HD21 -0.15 0.17 0.05 -0.04 7.03 7.06 1xrsA1 ASN 271 HD22 -0.10 0.59 -0.04 -0.04 7.74 8.14 1xrsA1 MET 272 H -0.17 0.25 0.04 -0.55 8.47 8.04 1xrsA1 MET 272 HA -0.09 0.07 0.35 -0.75 4.52 4.09 1xrsA1 MET 272 HB2 -0.19 -0.02 -0.05 -0.04 2.15 1.85 1xrsA1 MET 272 HB3 -0.13 0.05 0.01 -0.04 2.03 1.92 1xrsA1 MET 272 HG2 -0.33 0.08 0.01 -0.04 2.63 2.35 1xrsA1 MET 272 HG3 -0.89 -0.01 0.04 -0.04 2.56 1.66 1xrsA1 MET 272 HE3 -0.10 0.02 -0.25 -0.04 2.10 1.74 1xrsA1 GLN 273 H -0.36 0.21 -0.09 -0.55 8.47 7.69 1xrsA1 GLN 273 HA -0.12 0.09 0.36 -0.75 4.36 3.94 1xrsA1 GLN 273 HB2 -0.07 -0.05 0.04 -0.04 2.15 2.03 1xrsA1 GLN 273 HB3 0.20 0.07 -0.06 -0.04 2.02 2.20 1xrsA1 GLN 273 HG2 -0.78 0.01 0.02 -0.04 2.40 1.60 1xrsA1 GLN 273 HG3 -0.65 -0.02 0.11 -0.04 2.39 1.79 1xrsA1 GLN 273 HE21 -0.09 -0.05 0.03 -0.04 6.97 6.82 1xrsA1 GLN 273 HE22 -0.30 0.43 0.18 -0.04 7.69 7.96 1xrsA1 ARG 274 H -0.05 0.09 -0.31 -0.55 8.46 7.64 1xrsA1 ARG 274 HA 0.04 0.03 0.31 -0.75 4.34 3.97 1xrsA1 ARG 274 HB2 0.00 0.07 -0.10 -0.04 1.90 1.82 1xrsA1 ARG 274 HB3 -0.01 0.11 -0.04 -0.04 1.80 1.82 1xrsA1 ARG 274 HG2 0.01 -0.01 -0.03 -0.04 1.67 1.60 1xrsA1 ARG 274 HG3 0.02 0.02 -0.30 -0.04 1.67 1.36 1xrsA1 ARG 274 HD2 0.04 -0.08 -0.01 -0.04 3.22 3.12 1xrsA1 ARG 274 HD3 0.03 0.03 -0.05 -0.04 3.22 3.19 1xrsA1 THR 275 H -0.02 0.72 -0.26 -0.55 8.28 8.17 1xrsA1 THR 275 HA 0.02 -0.04 0.25 -0.75 4.39 3.87 1xrsA1 THR 275 HB -0.02 0.09 0.04 -0.04 4.32 4.39 1xrsA1 THR 275 HG23 0.00 -0.06 -0.14 -0.04 1.22 0.98 1xrsA1 MET 276 H 0.04 0.69 -0.13 -0.55 8.47 8.52 1xrsA1 MET 276 HA -0.05 0.00 0.43 -0.75 4.52 4.15 1xrsA1 MET 276 HB2 0.19 0.09 0.07 -0.04 2.15 2.46 1xrsA1 MET 276 HB3 0.07 -0.02 0.03 -0.04 2.03 2.07 1xrsA1 MET 276 HG2 0.13 0.18 0.02 -0.04 2.63 2.92 1xrsA1 MET 276 HG3 0.13 -0.07 -0.03 -0.04 2.56 2.55 1xrsA1 MET 276 HE3 -0.64 -0.01 -0.02 -0.04 2.10 1.39 1xrsA1 ILE 277 H 0.10 0.47 -0.34 -0.55 8.25 7.93 1xrsA1 ILE 277 HA 0.11 0.14 0.61 -0.75 4.18 4.29 1xrsA1 ILE 277 HB 0.08 0.06 0.05 -0.04 1.89 2.04 1xrsA1 ILE 277 HG12 0.11 0.07 -0.07 -0.04 1.49 1.56 1xrsA1 ILE 277 HG13 0.25 0.11 -0.07 -0.04 1.21 1.46 1xrsA1 ILE 277 HG23 0.04 -0.03 -0.22 -0.04 0.93 0.68 1xrsA1 ILE 277 HD13 -0.03 -0.03 -0.23 -0.04 0.88 0.55 1xrsA1 ASP 278 H 0.07 0.52 -0.02 -0.55 8.40 8.43 1xrsA1 ASP 278 HA 0.12 -0.02 0.40 -0.75 4.63 4.37 1xrsA1 ASP 278 HB2 0.05 0.12 0.09 -0.04 2.71 2.93 1xrsA1 ASP 278 HB3 0.07 -0.09 -0.05 -0.04 2.70 2.59 1xrsA1 GLN 279 H 0.04 0.58 -0.13 -0.55 8.47 8.41 1xrsA1 GLN 279 HA 0.04 -0.01 0.29 -0.75 4.36 3.92 1xrsA1 GLN 279 HB2 -0.01 -0.05 -0.11 -0.04 2.15 1.94 1xrsA1 GLN 279 HB3 -0.00 0.04 0.03 -0.04 2.02 2.04 1xrsA1 GLN 279 HG2 -0.16 -0.06 -0.02 -0.04 2.40 2.12 1xrsA1 GLN 279 HG3 -0.04 0.07 0.05 -0.04 2.39 2.43 1xrsA1 GLN 279 HE21 0.02 -0.01 -0.09 -0.04 6.97 6.85 1xrsA1 GLN 279 HE22 -0.08 0.33 0.09 -0.04 7.69 7.98 1xrsA1 ASN 280 H 0.07 0.26 -0.52 -0.55 8.53 7.80 1xrsA1 ASN 280 HA 0.11 0.08 0.26 -0.75 4.76 4.45 1xrsA1 ASN 280 HB2 0.11 0.10 0.11 -0.04 2.88 3.16 1xrsA1 ASN 280 HB3 0.12 0.09 0.11 -0.04 2.79 3.08 1xrsA1 ASN 280 HD21 0.12 0.05 -0.11 -0.04 7.03 7.06 1xrsA1 ASN 280 HD22 0.17 -0.03 -0.59 -0.04 7.74 7.25 1xrsA1 PHE 281 H 0.24 0.32 -0.18 -0.55 8.34 8.17 1xrsA1 PHE 281 HA 0.05 0.12 0.48 -0.75 4.62 4.51 1xrsA1 PHE 281 HB2 0.04 0.06 0.09 -0.04 3.15 3.30 1xrsA1 PHE 281 HB3 0.04 -0.01 0.06 -0.04 3.06 3.11 1xrsA1 PHE 281 HD2 0.04 -0.01 0.04 -0.04 7.28 7.31 1xrsA1 PHE 281 HE2 0.03 0.03 -0.08 -0.04 7.38 7.31 1xrsA1 PHE 281 HZ -0.02 -0.02 -0.08 -0.04 7.32 7.16 1xrsA1 SER 282 H 0.07 0.50 -0.17 -0.55 8.46 8.31 1xrsA1 SER 282 HA -0.18 0.01 0.43 -0.75 4.49 4.00 1xrsA1 SER 282 HB2 -0.02 0.01 -0.19 -0.04 3.95 3.72 1xrsA1 SER 282 HB3 -0.01 -0.15 -0.31 -0.04 3.93 3.42 1xrsA1 ARG 283 H 0.05 0.61 -0.26 -0.55 8.46 8.30 1xrsA1 ARG 283 HA 0.03 -0.03 0.24 -0.75 4.34 3.83 1xrsA1 ARG 283 HB2 0.09 0.18 0.05 -0.04 1.90 2.17 1xrsA1 ARG 283 HB3 0.07 0.01 -0.04 -0.04 1.80 1.80 1xrsA1 ARG 283 HG2 0.04 0.17 0.02 -0.04 1.67 1.87 1xrsA1 ARG 283 HG3 0.07 -0.10 -0.16 -0.04 1.67 1.43 1xrsA1 ARG 283 HD2 0.05 0.05 -0.05 -0.04 3.22 3.23 1xrsA1 ARG 283 HD3 0.03 -0.06 -0.10 -0.04 3.22 3.05 1xrsA1 ILE 284 H 0.09 0.23 -0.30 -0.55 8.25 7.72 1xrsA1 ILE 284 HA 0.11 0.38 0.42 -0.75 4.18 4.33 1xrsA1 ILE 284 HB 0.21 -0.05 0.14 -0.04 1.89 2.16 1xrsA1 ILE 284 HG12 0.15 0.09 0.06 -0.04 1.49 1.74 1xrsA1 ILE 284 HG13 0.16 0.18 0.14 -0.04 1.21 1.66 1xrsA1 ILE 284 HG23 0.16 -0.00 -0.23 -0.04 0.93 0.82 1xrsA1 ILE 284 HD13 0.28 -0.08 -0.03 -0.04 0.88 1.00 1xrsA1 ILE 285 H -0.12 0.38 -0.17 -0.55 8.25 7.79 1xrsA1 ILE 285 HA 0.02 0.03 0.36 -0.75 4.18 3.85 1xrsA1 ILE 285 HB -0.20 0.05 0.08 -0.04 1.89 1.78 1xrsA1 ILE 285 HG12 -0.36 -0.04 -0.03 -0.04 1.49 1.02 1xrsA1 ILE 285 HG13 -0.54 0.08 0.08 -0.04 1.21 0.79 1xrsA1 ILE 285 HG23 -0.10 -0.01 -0.25 -0.04 0.93 0.52 1xrsA1 ILE 285 HD13 -1.13 -0.06 -0.07 -0.04 0.88 -0.43 1xrsA1 ASN 286 H -0.02 0.55 -0.14 -0.55 8.53 8.38 1xrsA1 ASN 286 HA 0.02 0.01 0.25 -0.75 4.76 4.28 1xrsA1 ASN 286 HB2 0.02 0.06 0.01 -0.04 2.88 2.93 1xrsA1 ASN 286 HB3 0.02 0.04 -0.21 -0.04 2.79 2.60 1xrsA1 ASN 286 HD21 0.00 -0.14 -0.22 -0.04 7.03 6.63 1xrsA1 ASN 286 HD22 0.01 -0.03 -0.25 -0.04 7.74 7.42 1xrsA1 GLY 287 H 0.06 0.59 -0.26 -0.55 8.43 8.27 1xrsA1 GLY 287 HA2 0.04 0.03 0.39 -0.51 4.01 3.96 1xrsA1 GLY 287 HA3 0.08 0.12 0.24 -0.51 4.01 3.94 1xrsA1 PHE 288 H 0.22 0.62 -0.01 -0.55 8.34 8.61 1xrsA1 PHE 288 HA 0.03 0.06 0.42 -0.75 4.62 4.39 1xrsA1 PHE 288 HB2 0.05 0.12 0.17 -0.04 3.15 3.44 1xrsA1 PHE 288 HB3 0.03 -0.02 0.14 -0.04 3.06 3.17 1xrsA1 PHE 288 HD2 0.04 0.08 -0.02 -0.04 7.28 7.34 1xrsA1 PHE 288 HE2 0.05 -0.03 0.03 -0.04 7.38 7.39 1xrsA1 PHE 288 HZ 0.05 -0.06 0.01 -0.04 7.32 7.28 1xrsA1 ALA 289 H 0.10 0.51 -0.34 -0.55 8.40 8.13 1xrsA1 ALA 289 HA -0.10 0.02 0.47 -0.75 4.34 3.98 1xrsA1 ALA 289 HB3 0.05 -0.04 0.07 -0.04 1.41 1.45 1xrsA1 GLY 290 H -0.05 0.53 -0.51 -0.55 8.43 7.85 1xrsA1 GLY 290 HA2 -0.04 0.00 0.32 -0.51 4.01 3.79 1xrsA1 GLY 290 HA3 -0.04 0.00 0.52 -0.51 4.01 3.98 1xrsA1 VAL 291 H 0.01 0.43 -0.19 -0.55 8.24 7.93 1xrsA1 VAL 291 HA 0.03 0.24 0.51 -0.75 4.13 4.15 1xrsA1 VAL 291 HB 0.02 -0.07 -0.06 -0.04 2.12 1.97 1xrsA1 VAL 291 HG13 0.01 -0.05 -0.49 -0.04 0.97 0.41 1xrsA1 VAL 291 HG23 0.02 0.02 -0.22 -0.04 0.95 0.72 1xrsA1 ILE 292 H 0.03 0.55 0.39 -0.55 8.25 8.68 1xrsA1 ILE 292 HA 0.02 0.30 1.00 -0.75 4.18 4.74 1xrsA1 ILE 292 HB 0.04 -0.13 0.20 -0.04 1.89 1.97 1xrsA1 ILE 292 HG12 0.02 0.09 0.09 -0.04 1.49 1.65 1xrsA1 ILE 292 HG13 0.04 0.09 0.04 -0.04 1.21 1.34 1xrsA1 ILE 292 HG23 0.02 0.03 -0.15 -0.04 0.93 0.78 1xrsA1 ILE 292 HD13 0.05 -0.02 0.01 -0.04 0.88 0.87 1xrsA1 ILE 293 H 0.01 0.44 0.24 -0.55 8.25 8.39 1xrsA1 ILE 293 HA -0.01 0.17 0.78 -0.75 4.18 4.37 1xrsA1 ILE 293 HB -0.01 -0.14 0.06 -0.04 1.89 1.76 1xrsA1 ILE 293 HG12 0.01 0.26 0.05 -0.04 1.49 1.76 1xrsA1 ILE 293 HG13 -0.01 -0.17 -0.14 -0.04 1.21 0.85 1xrsA1 ILE 293 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 1xrsA1 ILE 293 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.76 1xrsA1 ASN 294 H -0.05 0.26 0.32 -0.55 8.53 8.51 1xrsA1 ASN 294 HA -0.05 0.51 0.83 -0.75 4.76 5.31 1xrsA1 ASN 294 HB2 -0.11 -0.19 -0.11 -0.04 2.88 2.42 1xrsA1 ASN 294 HB3 -0.12 0.02 -0.07 -0.04 2.79 2.58 1xrsA1 ASN 294 HD21 0.15 0.08 -0.23 -0.04 7.03 6.98 1xrsA1 ASN 294 HD22 0.01 -0.15 -0.26 -0.04 7.74 7.31 1xrsA1 THR 295 H -0.06 0.38 0.08 -0.55 8.28 8.14 1xrsA1 THR 295 HA -0.06 0.08 0.69 -0.75 4.39 4.34 1xrsA1 THR 295 HB 0.00 -0.14 0.07 -0.04 4.32 4.21 1xrsA1 THR 295 HG23 -0.02 0.07 -0.18 -0.04 1.22 1.05 1xrsA1 GLY 296 H -0.07 0.07 0.02 -0.55 8.43 7.91 1xrsA1 GLY 296 HA2 -0.18 0.33 0.86 -0.51 4.01 4.51 1xrsA1 GLY 296 HA3 -0.24 0.02 0.31 -0.51 4.01 3.59 1xrsA1 GLU 297 H -0.02 0.27 -0.28 -0.55 8.60 8.03 1xrsA1 GLU 297 HA 0.00 0.05 0.30 -0.75 4.29 3.89 1xrsA1 GLU 297 HB2 0.08 0.23 -0.10 -0.04 2.09 2.26 1xrsA1 GLU 297 HB3 0.18 -0.03 -0.01 -0.04 1.99 2.09 1xrsA1 GLU 297 HG2 0.13 0.20 0.07 -0.04 2.34 2.70 1xrsA1 GLU 297 HG3 0.34 -0.08 -0.01 -0.04 2.34 2.56 1xrsA1 ASP 298 H -0.10 0.16 -0.47 -0.55 8.40 7.45 1xrsA1 ASP 298 HA -0.05 0.05 0.24 -0.75 4.63 4.11 1xrsA1 ASP 298 HB2 -0.13 0.05 -0.11 -0.04 2.71 2.48 1xrsA1 ASP 298 HB3 -0.11 0.09 -0.10 -0.04 2.70 2.54 1xrsA1 ASN 299 H -0.33 0.39 -0.40 -0.55 8.53 7.65 1xrsA1 ASN 299 HA -0.34 0.04 0.30 -0.75 4.76 4.01 1xrsA1 ASN 299 HB2 -0.76 0.14 0.02 -0.04 2.88 2.24 1xrsA1 ASN 299 HB3 -1.67 0.03 -0.11 -0.04 2.79 1.00 1xrsA1 ASN 299 HD21 -0.44 -0.02 -0.05 -0.04 7.03 6.48 1xrsA1 ASN 299 HD22 -0.42 0.03 0.03 -0.04 7.74 7.34 1xrsA1 TYR 300 H -0.25 0.47 -0.46 -0.55 8.29 7.49 1xrsA1 TYR 300 HA 0.14 0.15 0.60 -0.75 4.56 4.71 1xrsA1 TYR 300 HB2 0.00 0.13 -0.01 -0.04 3.06 3.14 1xrsA1 TYR 300 HB3 -0.03 -0.05 0.03 -0.04 2.98 2.88 1xrsA1 TYR 300 HD2 0.14 0.06 -0.02 -0.04 7.15 7.28 1xrsA1 TYR 300 HE2 0.29 -0.00 -0.11 -0.04 6.85 6.98 1xrsA1 LEU 301 H 0.00 0.51 -0.25 -0.55 8.37 8.09 1xrsA1 LEU 301 HA 0.05 0.15 0.77 -0.75 4.35 4.56 1xrsA1 LEU 301 HB2 0.00 0.07 -0.01 -0.04 1.64 1.66 1xrsA1 LEU 301 HB3 0.03 -0.07 -0.02 -0.04 1.64 1.54 1xrsA1 LEU 301 HG 0.09 0.01 -0.25 -0.04 1.64 1.45 1xrsA1 LEU 301 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.84 1xrsA1 LEU 301 HD23 0.05 0.00 -0.16 -0.04 0.89 0.74 1xrsA1 THR 302 H -0.05 0.31 -0.02 -0.55 8.28 7.98 1xrsA1 THR 302 HA -0.07 0.02 0.43 -0.75 4.39 4.01 1xrsA1 THR 302 HB -0.09 -0.00 0.05 -0.04 4.32 4.24 1xrsA1 THR 302 HG23 -0.11 0.08 -0.10 -0.04 1.22 1.06 1xrsA1 THR 303 H 0.00 -0.09 -0.41 -0.55 8.28 7.24 1xrsA1 THR 303 HA -0.06 0.21 0.97 -0.75 4.39 4.75 1xrsA1 THR 303 HB 0.04 -0.02 -0.04 -0.04 4.32 4.25 1xrsA1 THR 303 HG23 0.01 -0.00 -0.18 -0.04 1.22 1.01 1xrsA1 ALA 304 H 0.04 -0.03 -0.08 -0.55 8.40 7.78 1xrsA1 ALA 304 HA 0.03 0.08 0.39 -0.75 4.34 4.08 1xrsA1 ALA 304 HB3 0.05 0.06 0.04 -0.04 1.41 1.51 1xrsA1 ASP 305 H 0.05 0.14 0.10 -0.55 8.40 8.14 1xrsA1 ASP 305 HA 0.10 0.16 0.59 -0.75 4.63 4.73 1xrsA1 ASP 305 HB2 0.08 0.13 0.13 -0.04 2.71 3.00 1xrsA1 ASP 305 HB3 0.08 0.01 0.21 -0.04 2.70 2.95 1xrsA1 ALA 306 H 0.13 0.34 0.15 -0.55 8.40 8.47 1xrsA1 ALA 306 HA 0.06 0.08 0.19 -0.75 4.34 3.91 1xrsA1 ALA 306 HB3 0.10 0.06 -0.07 -0.04 1.41 1.45 1xrsA1 PHE 307 H 0.21 0.08 -0.32 -0.55 8.34 7.76 1xrsA1 PHE 307 HA -0.01 0.13 0.50 -0.75 4.62 4.48 1xrsA1 PHE 307 HB2 -0.04 -0.04 0.07 -0.04 3.15 3.09 1xrsA1 PHE 307 HB3 -0.03 0.01 0.03 -0.04 3.06 3.03 1xrsA1 PHE 307 HD2 -0.12 -0.01 -0.09 -0.04 7.28 7.03 1xrsA1 PHE 307 HE2 -0.66 0.02 -0.02 -0.04 7.38 6.67 1xrsA1 PHE 307 HZ -0.52 0.02 -0.01 -0.04 7.32 6.76 1xrsA1 GLU 308 H 0.13 0.29 -0.15 -0.55 8.60 8.32 1xrsA1 GLU 308 HA -0.04 0.30 1.09 -0.75 4.29 4.89 1xrsA1 GLU 308 HB2 0.11 0.03 0.18 -0.04 2.09 2.36 1xrsA1 GLU 308 HB3 0.14 0.02 0.03 -0.04 1.99 2.14 1xrsA1 GLU 308 HG2 0.15 -0.15 0.08 -0.04 2.34 2.38 1xrsA1 GLU 308 HG3 0.08 0.06 0.05 -0.04 2.34 2.49 1xrsA1 GLU 309 H 0.00 0.23 -0.39 -0.55 8.60 7.90 1xrsA1 GLU 309 HA -0.20 0.18 0.84 -0.75 4.29 4.35 1xrsA1 GLU 309 HB2 -0.01 0.07 -0.11 -0.04 2.09 2.00 1xrsA1 GLU 309 HB3 -0.09 -0.05 0.05 -0.04 1.99 1.86 1xrsA1 GLU 309 HG2 0.01 0.02 -0.19 -0.04 2.34 2.14 1xrsA1 GLU 309 HG3 -0.00 0.06 -0.08 -0.04 2.34 2.27 1xrsA1 ALA 310 H -0.05 0.28 -0.31 -0.55 8.40 7.77 1xrsA1 ALA 310 HA -0.02 0.06 0.34 -0.75 4.34 3.96 1xrsA1 ALA 310 HB3 -0.04 0.06 0.08 -0.04 1.41 1.47 1xrsA1 HIS 311 H 0.02 0.18 -0.35 -0.55 8.41 7.72 1xrsA1 HIS 311 HA -0.02 0.11 0.48 -0.75 4.63 4.45 1xrsA1 HIS 311 HB2 -0.06 0.01 -0.20 -0.04 3.26 2.97 1xrsA1 HIS 311 HB3 -0.11 0.07 0.03 -0.04 3.20 3.14 1xrsA1 HIS 311 HD2 -0.06 0.01 -0.19 -0.04 6.97 6.68 1xrsA1 HIS 311 HE1 -0.05 0.25 0.15 -0.04 7.75 8.06 1xrsA1 THR 312 H -0.88 0.23 -0.24 -0.55 8.28 6.85 1xrsA1 THR 312 HA -0.35 0.07 0.44 -0.75 4.39 3.80 1xrsA1 THR 312 HB -0.43 0.16 0.11 -0.04 4.32 4.13 1xrsA1 THR 312 HG23 -1.12 -0.02 -0.07 -0.04 1.22 -0.02 1xrsA1 VAL 313 H -0.16 0.44 -0.19 -0.55 8.24 7.78 1xrsA1 VAL 313 HA 0.08 -0.02 0.41 -0.75 4.13 3.85 1xrsA1 VAL 313 HB 0.02 0.15 0.13 -0.04 2.12 2.38 1xrsA1 VAL 313 HG13 0.11 -0.01 -0.11 -0.04 0.97 0.92 1xrsA1 VAL 313 HG23 0.13 0.00 -0.06 -0.04 0.95 0.98 1xrsA1 LEU 314 H 0.01 0.47 -0.11 -0.55 8.37 8.19 1xrsA1 LEU 314 HA 0.02 0.06 0.40 -0.75 4.35 4.08 1xrsA1 LEU 314 HB2 0.03 0.04 0.08 -0.04 1.64 1.76 1xrsA1 LEU 314 HB3 0.09 0.03 0.11 -0.04 1.64 1.82 1xrsA1 LEU 314 HG 0.12 -0.01 -0.20 -0.04 1.64 1.51 1xrsA1 LEU 314 HD13 -0.17 -0.00 0.02 -0.04 0.93 0.75 1xrsA1 LEU 314 HD23 0.05 0.00 -0.11 -0.04 0.89 0.79 1xrsA1 ALA 315 H 0.11 0.60 -0.23 -0.55 8.40 8.33 1xrsA1 ALA 315 HA 0.37 0.03 0.42 -0.75 4.34 4.40 1xrsA1 ALA 315 HB3 0.23 0.02 0.14 -0.04 1.41 1.76 1xrsA1 SER 316 H 0.19 0.65 -0.10 -0.55 8.46 8.65 1xrsA1 SER 316 HA 0.21 -0.05 0.36 -0.75 4.49 4.26 1xrsA1 SER 316 HB2 0.37 -0.01 0.07 -0.04 3.95 4.34 1xrsA1 SER 316 HB3 0.21 0.19 0.22 -0.04 3.93 4.51 1xrsA1 GLN 317 H 0.07 0.64 -0.15 -0.55 8.47 8.50 1xrsA1 GLN 317 HA -0.10 -0.08 0.41 -0.75 4.36 3.84 1xrsA1 GLN 317 HB2 -0.11 0.16 0.16 -0.04 2.15 2.31 1xrsA1 GLN 317 HB3 -0.57 0.01 0.02 -0.04 2.02 1.43 1xrsA1 GLN 317 HG2 -0.10 -0.12 0.05 -0.04 2.40 2.20 1xrsA1 GLN 317 HG3 0.01 0.29 0.11 -0.04 2.39 2.76 1xrsA1 GLN 317 HE21 -0.36 -0.03 -0.19 -0.04 6.97 6.35 1xrsA1 GLN 317 HE22 -0.15 0.13 -0.22 -0.04 7.69 7.41 1xrsA1 PHE 318 H 0.14 0.52 -0.15 -0.55 8.34 8.30 1xrsA1 PHE 318 HA 0.20 0.06 0.36 -0.75 4.62 4.48 1xrsA1 PHE 318 HB2 0.11 0.12 0.19 -0.04 3.15 3.54 1xrsA1 PHE 318 HB3 0.08 -0.07 -0.07 -0.04 3.06 2.97 1xrsA1 PHE 318 HD2 0.18 -0.02 -0.05 -0.04 7.28 7.36 1xrsA1 PHE 318 HE2 0.01 0.00 -0.05 -0.04 7.38 7.30 1xrsA1 PHE 318 HZ -0.07 -0.02 -0.00 -0.04 7.32 7.19 1xrsA1 ILE 319 H 0.22 0.68 -0.05 -0.55 8.25 8.55 1xrsA1 ILE 319 HA 0.07 0.02 0.44 -0.75 4.18 3.96 1xrsA1 ILE 319 HB 0.11 0.03 0.12 -0.04 1.89 2.11 1xrsA1 ILE 319 HG12 0.04 -0.04 0.03 -0.04 1.49 1.48 1xrsA1 ILE 319 HG13 0.13 0.36 0.10 -0.04 1.21 1.76 1xrsA1 ILE 319 HG23 0.24 -0.03 -0.10 -0.04 0.93 1.00 1xrsA1 ILE 319 HD13 -0.08 -0.04 -0.10 -0.04 0.88 0.62 1xrsA1 ASN 320 H 0.11 0.64 -0.14 -0.55 8.53 8.60 1xrsA1 ASN 320 HA 0.22 -0.08 0.44 -0.75 4.76 4.59 1xrsA1 ASN 320 HB2 0.01 0.19 0.16 -0.04 2.88 3.20 1xrsA1 ASN 320 HB3 0.03 0.04 -0.03 -0.04 2.79 2.78 1xrsA1 ASN 320 HD21 0.12 -0.24 -0.02 -0.04 7.03 6.85 1xrsA1 ASN 320 HD22 0.06 0.14 -0.10 -0.04 7.74 7.80 1xrsA1 GLU 321 H 0.03 0.49 -0.20 -0.55 8.60 8.38 1xrsA1 GLU 321 HA -0.00 0.03 0.35 -0.75 4.29 3.92 1xrsA1 GLU 321 HB2 -0.09 0.07 0.15 -0.04 2.09 2.17 1xrsA1 GLU 321 HB3 0.15 0.14 0.22 -0.04 1.99 2.46 1xrsA1 GLU 321 HG2 0.09 -0.02 -0.13 -0.04 2.34 2.24 1xrsA1 GLU 321 HG3 0.04 0.00 0.01 -0.04 2.34 2.35 1xrsA1 GLN 322 H 0.06 0.53 -0.07 -0.55 8.47 8.45 1xrsA1 GLN 322 HA -0.00 0.06 0.39 -0.75 4.36 4.05 1xrsA1 GLN 322 HB2 -0.16 0.07 0.01 -0.04 2.15 2.03 1xrsA1 GLN 322 HB3 -0.20 -0.05 -0.09 -0.04 2.02 1.64 1xrsA1 GLN 322 HG2 0.06 0.15 0.00 -0.04 2.40 2.57 1xrsA1 GLN 322 HG3 -0.06 -0.11 -0.27 -0.04 2.39 1.91 1xrsA1 GLN 322 HE21 0.09 0.02 -0.04 -0.04 6.97 7.00 1xrsA1 GLN 322 HE22 0.17 0.00 0.01 -0.04 7.69 7.83 1xrsA1 PHE 323 H 0.10 0.39 -0.26 -0.55 8.34 8.02 1xrsA1 PHE 323 HA 0.03 0.03 0.48 -0.75 4.62 4.41 1xrsA1 PHE 323 HB2 0.03 0.05 0.15 -0.04 3.15 3.34 1xrsA1 PHE 323 HB3 0.04 -0.01 -0.07 -0.04 3.06 2.98 1xrsA1 PHE 323 HD2 0.02 0.12 -0.03 -0.04 7.28 7.36 1xrsA1 PHE 323 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.27 1xrsA1 PHE 323 HZ -0.05 -0.03 -0.03 -0.04 7.32 7.17 1xrsA1 ALA 324 H 0.17 0.55 -0.04 -0.55 8.40 8.53 1xrsA1 ALA 324 HA 0.10 -0.04 0.27 -0.75 4.34 3.92 1xrsA1 ALA 324 HB3 0.06 0.05 0.05 -0.04 1.41 1.53 1xrsA1 LEU 325 H 0.06 0.29 -0.58 -0.55 8.37 7.60 1xrsA1 LEU 325 HA 0.05 0.21 0.42 -0.75 4.35 4.28 1xrsA1 LEU 325 HB2 0.02 0.12 0.15 -0.04 1.64 1.90 1xrsA1 LEU 325 HB3 0.03 -0.07 -0.03 -0.04 1.64 1.53 1xrsA1 LEU 325 HG 0.05 0.15 -0.04 -0.04 1.64 1.76 1xrsA1 LEU 325 HD13 0.04 -0.04 -0.03 -0.04 0.93 0.86 1xrsA1 LEU 325 HD23 0.04 0.06 -0.01 -0.04 0.89 0.94 1xrsA1 LEU 326 H 0.04 0.41 0.04 -0.55 8.37 8.32 1xrsA1 LEU 326 HA 0.05 -0.01 0.44 -0.75 4.35 4.07 1xrsA1 LEU 326 HB2 0.09 0.08 0.20 -0.04 1.64 1.96 1xrsA1 LEU 326 HB3 0.10 -0.07 0.06 -0.04 1.64 1.69 1xrsA1 LEU 326 HG 0.02 -0.05 0.07 -0.04 1.64 1.64 1xrsA1 LEU 326 HD13 -0.01 0.05 0.04 -0.04 0.93 0.98 1xrsA1 LEU 326 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 1xrsA1 ALA 327 H 0.10 0.32 -0.91 -0.55 8.40 7.36 1xrsA1 ALA 327 HA 0.10 0.11 0.90 -0.75 4.34 4.70 1xrsA1 ALA 327 HB3 0.11 -0.04 -0.04 -0.04 1.41 1.41 1xrsA1 GLY 328 H 0.07 0.66 -0.09 -0.55 8.43 8.52 1xrsA1 GLY 328 HA2 0.07 -0.02 0.28 -0.51 4.01 3.83 1xrsA1 GLY 328 HA3 0.09 0.10 0.42 -0.51 4.01 4.11 1xrsA1 LEU 329 H 0.07 0.47 -0.17 -0.55 8.37 8.19 1xrsA1 LEU 329 HA 0.05 0.17 0.61 -0.75 4.35 4.43 1xrsA1 LEU 329 HB2 0.06 0.04 0.06 -0.04 1.64 1.76 1xrsA1 LEU 329 HB3 0.04 -0.12 -0.12 -0.04 1.64 1.41 1xrsA1 LEU 329 HG 0.05 0.02 0.02 -0.04 1.64 1.68 1xrsA1 LEU 329 HD13 0.04 -0.06 -0.07 -0.04 0.93 0.79 1xrsA1 LEU 329 HD23 0.03 0.06 -0.05 -0.04 0.89 0.89 1xrsA1 PRO 330 HA 0.03 0.08 0.56 -0.51 4.44 4.61 1xrsA1 PRO 330 HB2 0.02 -0.11 0.05 -0.04 2.28 2.20 1xrsA1 PRO 330 HB3 0.03 0.11 0.06 -0.04 2.02 2.17 1xrsA1 PRO 330 HG2 0.02 -0.08 -0.03 -0.04 2.03 1.89 1xrsA1 PRO 330 HG3 0.02 0.12 0.04 -0.04 2.03 2.17 1xrsA1 PRO 330 HD2 0.03 0.11 0.26 -0.04 3.68 4.04 1xrsA1 PRO 330 HD3 0.04 0.45 0.27 -0.04 3.65 4.37 1xrsA1 GLU 331 H 0.03 0.16 0.11 -0.55 8.60 8.36 1xrsA1 GLU 331 HA 0.03 0.06 0.33 -0.75 4.29 3.95 1xrsA1 GLU 331 HB2 0.04 0.03 0.04 -0.04 2.09 2.15 1xrsA1 GLU 331 HB3 0.05 -0.02 -0.14 -0.04 1.99 1.84 1xrsA1 GLU 331 HG2 0.09 -0.01 0.02 -0.04 2.34 2.40 1xrsA1 GLU 331 HG3 0.07 0.01 0.03 -0.04 2.34 2.40 1xrsA1 GLU 332 H 0.02 0.06 -0.28 -0.55 8.60 7.85 1xrsA1 GLU 332 HA 0.01 0.35 0.54 -0.75 4.29 4.43 1xrsA1 GLU 332 HB2 -0.01 0.05 0.10 -0.04 2.09 2.20 1xrsA1 GLU 332 HB3 -0.00 0.10 0.11 -0.04 1.99 2.16 1xrsA1 GLU 332 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.23 1xrsA1 GLU 332 HG3 -0.00 0.04 -0.00 -0.04 2.34 2.33 1xrsA1 GLN 333 H 0.01 0.27 -0.68 -0.55 8.47 7.52 1xrsA1 GLN 333 HA 0.01 0.23 0.85 -0.75 4.36 4.70 1xrsA1 GLN 333 HB2 0.02 0.01 0.02 -0.04 2.15 2.16 1xrsA1 GLN 333 HB3 0.02 -0.02 0.09 -0.04 2.02 2.06 1xrsA1 GLN 333 HG2 0.01 0.16 -0.27 -0.04 2.40 2.26 1xrsA1 GLN 333 HG3 0.01 -0.05 -0.24 -0.04 2.39 2.06 1xrsA1 GLN 333 HE21 0.01 0.48 0.27 -0.04 6.97 7.69 1xrsA1 GLN 333 HE22 0.02 0.28 -0.04 -0.04 7.69 7.91 1xrsA1 MET 334 H 0.00 0.25 -0.13 -0.55 8.47 8.04 1xrsA1 MET 334 HA -0.01 0.09 0.84 -0.75 4.52 4.69 1xrsA1 MET 334 HB2 -0.07 -0.12 0.10 -0.04 2.15 2.01 1xrsA1 MET 334 HB3 -0.02 -0.06 -0.05 -0.04 2.03 1.86 1xrsA1 MET 334 HG2 0.01 0.21 -0.24 -0.04 2.63 2.58 1xrsA1 MET 334 HG3 0.00 0.07 0.17 -0.04 2.56 2.76 1xrsA1 MET 334 HE3 0.04 0.03 -0.18 -0.04 2.10 1.95 1xrsA1 GLY 335 H -0.01 0.46 0.07 -0.55 8.43 8.40 1xrsA1 GLY 335 HA2 -0.01 0.27 0.30 -0.51 4.01 4.06 1xrsA1 GLY 335 HA3 -0.00 0.10 0.37 -0.51 4.01 3.96 1xrsA1 LEU 336 H -0.09 0.59 -0.16 -0.55 8.37 8.16 1xrsA1 LEU 336 HA -0.10 -0.17 0.33 -0.75 4.35 3.65 1xrsA1 LEU 336 HB2 -0.25 0.07 0.02 -0.04 1.64 1.43 1xrsA1 LEU 336 HB3 -0.30 -0.08 0.02 -0.04 1.64 1.23 1xrsA1 LEU 336 HG -0.21 0.22 -0.05 -0.04 1.64 1.56 1xrsA1 LEU 336 HD13 -0.93 0.00 -0.01 -0.04 0.93 -0.04 1xrsA1 LEU 336 HD23 -0.21 -0.05 -0.03 -0.04 0.89 0.55 1xrsA1 GLY 337 H -0.03 -0.08 0.19 -0.55 8.43 7.96 1xrsA1 GLY 337 HA2 0.17 0.54 1.16 -0.51 4.01 5.37 1xrsA1 GLY 337 HA3 0.03 -0.04 0.36 -0.51 4.01 3.85 1xrsA1 HIS 338 H 0.35 0.75 0.42 -0.55 8.41 9.39 1xrsA1 HIS 338 HA 0.07 -0.04 0.33 -0.75 4.63 4.25 1xrsA1 HIS 338 HB2 0.21 -0.09 0.10 -0.04 3.26 3.44 1xrsA1 HIS 338 HB3 0.11 0.09 0.03 -0.04 3.20 3.39 1xrsA1 HIS 338 HD2 0.16 0.26 -0.06 -0.04 6.97 7.29 1xrsA1 HIS 338 HE1 -0.11 0.15 -0.09 -0.04 7.75 7.66 1xrsA1 ALA 339 H 0.18 0.22 0.13 -0.55 8.40 8.39 1xrsA1 ALA 339 HA -0.46 0.21 0.85 -0.75 4.34 4.17 1xrsA1 ALA 339 HB3 -0.11 0.02 -0.23 -0.04 1.41 1.05 1xrsA1 PHE 340 H -0.33 0.69 0.08 -0.55 8.34 8.22 1xrsA1 PHE 340 HA 0.07 0.03 0.56 -0.75 4.62 4.53 1xrsA1 PHE 340 HB2 -0.01 0.07 0.04 -0.04 3.15 3.20 1xrsA1 PHE 340 HB3 -0.36 0.03 0.19 -0.04 3.06 2.89 1xrsA1 PHE 340 HD2 0.16 0.00 -0.01 -0.04 7.28 7.39 1xrsA1 PHE 340 HE2 0.21 0.00 -0.08 -0.04 7.38 7.48 1xrsA1 PHE 340 HZ 0.26 -0.05 -0.10 -0.04 7.32 7.39 1xrsA1 GLU 341 H -0.03 0.23 -0.11 -0.55 8.60 8.14 1xrsA1 GLU 341 HA 0.07 0.19 0.94 -0.75 4.29 4.73 1xrsA1 GLU 341 HB2 0.03 -0.01 -0.11 -0.04 2.09 1.96 1xrsA1 GLU 341 HB3 0.08 0.10 0.08 -0.04 1.99 2.21 1xrsA1 GLU 341 HG2 -0.05 0.00 -0.46 -0.04 2.34 1.79 1xrsA1 GLU 341 HG3 -0.03 -0.02 -0.26 -0.04 2.34 1.99 1xrsA1 MET 342 H -0.20 0.07 -0.07 -0.55 8.47 7.72 1xrsA1 MET 342 HA 0.05 0.03 0.63 -0.75 4.52 4.47 1xrsA1 MET 342 HB2 -0.18 0.03 -0.04 -0.04 2.15 1.92 1xrsA1 MET 342 HB3 -0.07 0.03 -0.02 -0.04 2.03 1.93 1xrsA1 MET 342 HG2 0.13 -0.10 -0.13 -0.04 2.63 2.49 1xrsA1 MET 342 HG3 0.03 -0.01 -0.11 -0.04 2.56 2.43 1xrsA1 MET 342 HE3 0.11 0.02 -0.15 -0.04 2.10 2.04 1xrsA1 ASP 343 H -0.25 0.04 0.13 -0.55 8.40 7.78 1xrsA1 ASP 343 HA -2.25 0.16 0.38 -0.75 4.63 2.17 1xrsA1 ASP 343 HB2 -0.32 0.06 0.14 -0.04 2.71 2.55 1xrsA1 ASP 343 HB3 -0.27 -0.07 0.12 -0.04 2.70 2.44 1xrsA1 PRO 344 HA -0.11 0.09 0.39 -0.51 4.44 4.30 1xrsA1 PRO 344 HB2 -0.02 0.03 0.02 -0.04 2.28 2.26 1xrsA1 PRO 344 HB3 -0.00 0.05 0.08 -0.04 2.02 2.10 1xrsA1 PRO 344 HG2 -0.10 0.01 0.05 -0.04 2.03 1.94 1xrsA1 PRO 344 HG3 -0.01 0.10 0.04 -0.04 2.03 2.11 1xrsA1 PRO 344 HD2 -0.92 0.06 0.20 -0.04 3.68 2.98 1xrsA1 PRO 344 HD3 -0.51 0.20 0.14 -0.04 3.65 3.44 1xrsA1 GLU 345 H -0.19 0.06 -0.37 -0.55 8.60 7.55 1xrsA1 GLU 345 HA -0.05 0.17 0.57 -0.75 4.29 4.24 1xrsA1 GLU 345 HB2 -0.07 -0.03 0.01 -0.04 2.09 1.96 1xrsA1 GLU 345 HB3 -0.04 0.01 0.08 -0.04 1.99 1.99 1xrsA1 GLU 345 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 1xrsA1 GLU 345 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 1xrsA1 LEU 346 H -0.13 0.42 -0.44 -0.55 8.37 7.68 1xrsA1 LEU 346 HA -0.08 0.05 0.55 -0.75 4.35 4.11 1xrsA1 LEU 346 HB2 -0.13 -0.07 0.07 -0.04 1.64 1.47 1xrsA1 LEU 346 HB3 -0.09 0.14 0.10 -0.04 1.64 1.75 1xrsA1 LEU 346 HG 0.02 0.01 -0.24 -0.04 1.64 1.40 1xrsA1 LEU 346 HD13 -0.20 -0.02 0.03 -0.04 0.93 0.71 1xrsA1 LEU 346 HD23 -0.13 -0.02 -0.01 -0.04 0.89 0.69 1xrsA1 LYS 347 H -0.04 0.15 0.19 -0.55 8.42 8.17 1xrsA1 LYS 347 HA -0.01 0.08 0.44 -0.75 4.32 4.07 1xrsA1 LYS 347 HB2 -0.02 0.08 0.14 -0.04 1.87 2.02 1xrsA1 LYS 347 HB3 -0.01 -0.00 0.13 -0.04 1.79 1.86 1xrsA1 LYS 347 HG2 -0.01 -0.01 -0.24 -0.04 1.46 1.16 1xrsA1 LYS 347 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 1xrsA1 LYS 347 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1xrsA1 LYS 347 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.62 1xrsA1 LYS 347 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1xrsA1 LYS 347 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1xrsA1 ASN 348 H -0.01 0.19 0.19 -0.55 8.53 8.36 1xrsA1 ASN 348 HA -0.04 0.02 0.36 -0.75 4.76 4.34 1xrsA1 ASN 348 HB2 -0.08 0.19 -0.30 -0.04 2.88 2.65 1xrsA1 ASN 348 HB3 -0.43 -0.07 0.15 -0.04 2.79 2.39 1xrsA1 ASN 348 HD21 -0.03 0.04 -0.02 -0.04 7.03 6.98 1xrsA1 ASN 348 HD22 -0.02 0.04 -0.13 -0.04 7.74 7.59 1xrsA1 GLY 349 H 0.02 0.55 -0.95 -0.55 8.43 7.51 1xrsA1 GLY 349 HA2 0.21 0.01 0.26 -0.51 4.01 3.98 1xrsA1 GLY 349 HA3 0.03 0.17 0.18 -0.51 4.01 3.88 1xrsA1 PHE 350 H 0.18 0.17 -0.21 -0.55 8.34 7.93 1xrsA1 PHE 350 HA 0.07 0.05 0.34 -0.75 4.62 4.33 1xrsA1 PHE 350 HB2 0.11 0.05 0.05 -0.04 3.15 3.32 1xrsA1 PHE 350 HB3 0.03 -0.03 0.01 -0.04 3.06 3.02 1xrsA1 PHE 350 HD2 0.20 -0.03 -0.11 -0.04 7.28 7.30 1xrsA1 PHE 350 HE2 0.10 0.14 -0.02 -0.04 7.38 7.56 1xrsA1 PHE 350 HZ 0.07 0.07 -0.08 -0.04 7.32 7.34 1xrsA1 LEU 351 H -0.04 0.23 -0.39 -0.55 8.37 7.62 1xrsA1 LEU 351 HA -0.25 0.09 0.50 -0.75 4.35 3.94 1xrsA1 LEU 351 HB2 -0.38 0.20 0.15 -0.04 1.64 1.57 1xrsA1 LEU 351 HB3 -0.27 -0.08 0.01 -0.04 1.64 1.26 1xrsA1 LEU 351 HG 0.03 -0.06 0.02 -0.04 1.64 1.59 1xrsA1 LEU 351 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 1xrsA1 LEU 351 HD23 0.05 0.02 -0.02 -0.04 0.89 0.89 1xrsA1 TYR 352 H -0.26 0.43 -0.05 -0.55 8.29 7.86 1xrsA1 TYR 352 HA -0.03 0.04 0.45 -0.75 4.56 4.27 1xrsA1 TYR 352 HB2 0.07 0.09 0.13 -0.04 3.06 3.32 1xrsA1 TYR 352 HB3 0.12 -0.04 0.03 -0.04 2.98 3.05 1xrsA1 TYR 352 HD2 0.03 -0.02 -0.07 -0.04 7.15 7.05 1xrsA1 TYR 352 HE2 -0.03 0.06 -0.07 -0.04 6.85 6.77 1xrsA1 GLU 353 H -0.02 0.46 -0.18 -0.55 8.60 8.31 1xrsA1 GLU 353 HA 0.05 0.01 0.39 -0.75 4.29 3.99 1xrsA1 GLU 353 HB2 -0.04 0.11 0.10 -0.04 2.09 2.21 1xrsA1 GLU 353 HB3 0.15 0.01 -0.05 -0.04 1.99 2.07 1xrsA1 GLU 353 HG2 -0.06 0.02 -0.02 -0.04 2.34 2.23 1xrsA1 GLU 353 HG3 -0.40 0.01 -0.13 -0.04 2.34 1.78 1xrsA1 LEU 354 H -0.29 0.51 -0.11 -0.55 8.37 7.94 1xrsA1 LEU 354 HA -0.14 0.06 0.35 -0.75 4.35 3.86 1xrsA1 LEU 354 HB2 -0.66 0.09 0.13 -0.04 1.64 1.17 1xrsA1 LEU 354 HB3 -0.33 0.02 0.10 -0.04 1.64 1.39 1xrsA1 LEU 354 HG -0.11 0.01 -0.19 -0.04 1.64 1.31 1xrsA1 LEU 354 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.80 1xrsA1 LEU 354 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1xrsA1 SER 355 H -0.17 0.43 -0.34 -0.55 8.46 7.83 1xrsA1 SER 355 HA -0.26 0.05 0.33 -0.75 4.49 3.85 1xrsA1 SER 355 HB2 -0.18 -0.06 0.16 -0.04 3.95 3.83 1xrsA1 SER 355 HB3 -0.02 0.11 0.19 -0.04 3.93 4.17 1xrsA1 GLN 356 H 0.00 0.52 -0.10 -0.55 8.47 8.35 1xrsA1 GLN 356 HA 0.01 -0.02 0.42 -0.75 4.36 4.02 1xrsA1 GLN 356 HB2 0.08 0.11 0.16 -0.04 2.15 2.45 1xrsA1 GLN 356 HB3 0.08 -0.05 0.03 -0.04 2.02 2.04 1xrsA1 GLN 356 HG2 0.02 -0.06 0.02 -0.04 2.40 2.34 1xrsA1 GLN 356 HG3 0.04 0.04 0.04 -0.04 2.39 2.47 1xrsA1 GLN 356 HE21 0.02 -0.00 0.02 -0.04 6.97 6.96 1xrsA1 GLN 356 HE22 0.06 0.00 0.03 -0.04 7.69 7.73 1xrsA1 ALA 357 H 0.00 0.57 -0.19 -0.55 8.40 8.23 1xrsA1 ALA 357 HA 0.15 -0.04 0.28 -0.75 4.34 3.98 1xrsA1 ALA 357 HB3 -0.23 0.03 -0.03 -0.04 1.41 1.13 1xrsA1 GLN 358 H -0.04 0.50 -0.28 -0.55 8.47 8.10 1xrsA1 GLN 358 HA 0.02 0.17 0.48 -0.75 4.36 4.27 1xrsA1 GLN 358 HB2 0.02 0.06 0.04 -0.04 2.15 2.22 1xrsA1 GLN 358 HB3 -0.07 0.07 0.12 -0.04 2.02 2.10 1xrsA1 GLN 358 HG2 0.20 -0.08 -0.10 -0.04 2.40 2.38 1xrsA1 GLN 358 HG3 0.06 -0.10 -0.22 -0.04 2.39 2.09 1xrsA1 GLN 358 HE21 0.08 0.14 0.03 -0.04 6.97 7.18 1xrsA1 GLN 358 HE22 0.11 -0.21 0.02 -0.04 7.69 7.57 1xrsA1 MET 359 H -0.02 0.44 -0.19 -0.55 8.47 8.15 1xrsA1 MET 359 HA -0.04 -0.04 0.38 -0.75 4.52 4.06 1xrsA1 MET 359 HB2 -0.03 0.00 0.14 -0.04 2.15 2.22 1xrsA1 MET 359 HB3 -0.02 0.19 0.25 -0.04 2.03 2.41 1xrsA1 MET 359 HG2 -0.08 0.00 -0.22 -0.04 2.63 2.29 1xrsA1 MET 359 HG3 -0.07 -0.06 -0.02 -0.04 2.56 2.37 1xrsA1 MET 359 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 1xrsA1 ALA 360 H -0.01 0.57 -0.03 -0.55 8.40 8.39 1xrsA1 ALA 360 HA -0.09 -0.06 0.34 -0.75 4.34 3.77 1xrsA1 ALA 360 HB3 -0.07 0.02 0.01 -0.04 1.41 1.33 1xrsA1 ARG 361 H 0.01 0.36 -0.44 -0.55 8.46 7.84 1xrsA1 ARG 361 HA 0.04 0.09 0.32 -0.75 4.34 4.04 1xrsA1 ARG 361 HB2 0.03 0.04 0.09 -0.04 1.90 2.02 1xrsA1 ARG 361 HB3 0.02 0.05 0.15 -0.04 1.80 1.97 1xrsA1 ARG 361 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.62 1xrsA1 ARG 361 HG3 0.02 -0.06 -0.22 -0.04 1.67 1.37 1xrsA1 ARG 361 HD2 0.02 0.03 -0.02 -0.04 3.22 3.21 1xrsA1 ARG 361 HD3 0.01 0.01 0.04 -0.04 3.22 3.24 1xrsA1 GLU 362 H -0.00 0.33 -0.32 -0.55 8.60 8.06 1xrsA1 GLU 362 HA 0.06 0.19 0.55 -0.75 4.29 4.34 1xrsA1 GLU 362 HB2 0.04 0.07 0.16 -0.04 2.09 2.31 1xrsA1 GLU 362 HB3 0.22 -0.15 -0.05 -0.04 1.99 1.97 1xrsA1 GLU 362 HG2 0.13 0.11 -0.05 -0.04 2.34 2.49 1xrsA1 GLU 362 HG3 0.08 0.11 -0.01 -0.04 2.34 2.47 1xrsA1 ILE 363 H -0.14 0.42 -0.09 -0.55 8.25 7.89 1xrsA1 ILE 363 HA -0.04 0.00 0.52 -0.75 4.18 3.91 1xrsA1 ILE 363 HB -0.73 0.04 0.10 -0.04 1.89 1.26 1xrsA1 ILE 363 HG12 -0.11 -0.06 -0.03 -0.04 1.49 1.24 1xrsA1 ILE 363 HG13 -0.17 0.18 -0.02 -0.04 1.21 1.15 1xrsA1 ILE 363 HG23 -1.17 -0.03 -0.13 -0.04 0.93 -0.44 1xrsA1 ILE 363 HD13 -0.13 -0.05 -0.07 -0.04 0.88 0.58 1xrsA1 PHE 364 H -0.21 0.64 -0.17 -0.55 8.34 8.04 1xrsA1 PHE 364 HA 0.00 0.07 0.77 -0.75 4.62 4.71 1xrsA1 PHE 364 HB2 -0.07 0.12 0.19 -0.04 3.15 3.35 1xrsA1 PHE 364 HB3 -0.04 -0.06 0.15 -0.04 3.06 3.07 1xrsA1 PHE 364 HD2 -0.10 0.07 -0.01 -0.04 7.28 7.20 1xrsA1 PHE 364 HE2 -0.21 -0.05 -0.06 -0.04 7.38 7.02 1xrsA1 PHE 364 HZ -1.11 -0.06 -0.10 -0.04 7.32 6.01 1xrsA1 PRO 365 HA 0.03 0.31 0.48 -0.51 4.44 4.75 1xrsA1 PRO 365 HB2 -0.01 -0.00 -0.01 -0.04 2.28 2.22 1xrsA1 PRO 365 HB3 -0.01 0.11 0.12 -0.04 2.02 2.19 1xrsA1 PRO 365 HG2 0.00 -0.10 0.01 -0.04 2.03 1.90 1xrsA1 PRO 365 HG3 -0.05 0.00 0.02 -0.04 2.03 1.97 1xrsA1 PRO 365 HD2 0.01 0.15 -0.09 -0.04 3.68 3.71 1xrsA1 PRO 365 HD3 -0.02 0.35 -0.61 -0.04 3.65 3.33 1xrsA1 LYS 366 H 0.07 -0.04 -0.31 -0.55 8.42 7.58 1xrsA1 LYS 366 HA 0.02 0.32 0.96 -0.75 4.32 4.86 1xrsA1 LYS 366 HB2 0.04 -0.11 -0.05 -0.04 1.87 1.71 1xrsA1 LYS 366 HB3 0.02 -0.02 0.01 -0.04 1.79 1.75 1xrsA1 LYS 366 HG2 0.00 0.11 -0.08 -0.04 1.46 1.45 1xrsA1 LYS 366 HG3 0.01 -0.04 -0.14 -0.04 1.46 1.26 1xrsA1 LYS 366 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 1xrsA1 LYS 366 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 1xrsA1 LYS 366 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 1xrsA1 LYS 366 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.92 1xrsA1 ALA 367 H 0.08 0.10 -0.17 -0.55 8.40 7.87 1xrsA1 ALA 367 HA 0.02 0.40 0.51 -0.75 4.34 4.53 1xrsA1 ALA 367 HB3 0.03 0.02 0.12 -0.04 1.41 1.55 1xrsA1 PRO 368 HA 0.02 0.15 0.52 -0.51 4.44 4.62 1xrsA1 PRO 368 HB2 0.02 -0.04 0.06 -0.04 2.28 2.27 1xrsA1 PRO 368 HB3 0.00 0.11 0.04 -0.04 2.02 2.13 1xrsA1 PRO 368 HG2 0.01 -0.12 -0.21 -0.04 2.03 1.67 1xrsA1 PRO 368 HG3 0.01 0.18 -0.19 -0.04 2.03 1.99 1xrsA1 PRO 368 HD2 0.00 0.12 -0.33 -0.04 3.68 3.43 1xrsA1 PRO 368 HD3 0.01 0.17 0.05 -0.04 3.65 3.84 1xrsA1 LEU 369 H 0.04 0.53 -0.03 -0.55 8.37 8.37 1xrsA1 LEU 369 HA 0.03 0.07 0.28 -0.75 4.35 3.99 1xrsA1 LEU 369 HB2 0.12 -0.02 0.07 -0.04 1.64 1.76 1xrsA1 LEU 369 HB3 0.22 -0.09 -0.11 -0.04 1.64 1.63 1xrsA1 LEU 369 HG 0.06 0.32 0.03 -0.04 1.64 2.01 1xrsA1 LEU 369 HD13 0.03 0.02 -0.25 -0.04 0.93 0.69 1xrsA1 LEU 369 HD23 -0.05 -0.04 -0.08 -0.04 0.89 0.69 1xrsA1 LYS 370 H 0.12 0.81 0.25 -0.55 8.42 9.05 1xrsA1 LYS 370 HA 0.08 0.27 0.95 -0.75 4.32 4.87 1xrsA1 LYS 370 HB2 -0.01 0.15 -0.01 -0.04 1.87 1.96 1xrsA1 LYS 370 HB3 0.02 -0.21 0.09 -0.04 1.79 1.65 1xrsA1 LYS 370 HG2 -0.13 -0.06 -0.24 -0.04 1.46 0.99 1xrsA1 LYS 370 HG3 -0.16 0.07 -0.08 -0.04 1.46 1.25 1xrsA1 LYS 370 HD2 -0.13 0.08 -0.07 -0.04 1.69 1.52 1xrsA1 LYS 370 HD3 -0.14 -0.12 -0.07 -0.04 1.68 1.31 1xrsA1 LYS 370 HE2 -0.43 -0.04 -0.16 -0.04 2.99 2.32 1xrsA1 LYS 370 HE3 -0.78 0.07 -0.17 -0.04 2.99 2.07 1xrsA1 TYR 371 H 0.19 0.61 0.24 -0.55 8.29 8.77 1xrsA1 TYR 371 HA -0.16 0.10 0.85 -0.75 4.56 4.59 1xrsA1 TYR 371 HB2 -0.03 0.03 -0.16 -0.04 3.06 2.85 1xrsA1 TYR 371 HB3 0.12 0.01 0.00 -0.04 2.98 3.07 1xrsA1 TYR 371 HD2 -0.50 0.02 -0.22 -0.04 7.15 6.40 1xrsA1 TYR 371 HE2 0.09 -0.02 -0.22 -0.04 6.85 6.66 1xrsA1 MET 372 H -0.31 0.52 0.42 -0.55 8.47 8.56 1xrsA1 MET 372 HA -0.20 0.29 0.99 -0.75 4.52 4.85 1xrsA1 MET 372 HB2 -0.20 -0.09 0.07 -0.04 2.15 1.88 1xrsA1 MET 372 HB3 -0.23 0.05 0.02 -0.04 2.03 1.83 1xrsA1 MET 372 HG2 -0.21 0.07 -0.12 -0.04 2.63 2.32 1xrsA1 MET 372 HG3 -0.13 0.01 -0.35 -0.04 2.56 2.04 1xrsA1 MET 372 HE3 -0.07 0.00 -0.06 -0.04 2.10 1.94 1xrsA1 PRO 373 HA -1.92 0.07 0.52 -0.51 4.44 2.60 1xrsA1 PRO 373 HB2 -0.39 0.04 0.12 -0.04 2.28 2.01 1xrsA1 PRO 373 HB3 -0.61 0.01 0.13 -0.04 2.02 1.50 1xrsA1 PRO 373 HG2 -0.25 -0.06 -0.08 -0.04 2.03 1.59 1xrsA1 PRO 373 HG3 -0.17 0.18 -0.17 -0.04 2.03 1.83 1xrsA1 PRO 373 HD2 -0.26 -0.04 0.15 -0.04 3.68 3.48 1xrsA1 PRO 373 HD3 -0.22 0.57 0.28 -0.04 3.65 4.24 1xrsA1 PRO 374 HA -0.04 0.06 0.66 -0.51 4.44 4.61 1xrsA1 PRO 374 HB2 0.13 -0.14 -0.08 -0.04 2.28 2.15 1xrsA1 PRO 374 HB3 0.28 0.24 0.17 -0.04 2.02 2.67 1xrsA1 PRO 374 HG2 -0.01 -0.03 0.03 -0.04 2.03 1.98 1xrsA1 PRO 374 HG3 0.16 0.07 -0.03 -0.04 2.03 2.19 1xrsA1 PRO 374 HD2 -0.51 0.04 0.25 -0.04 3.68 3.42 1xrsA1 PRO 374 HD3 -0.28 0.14 0.20 -0.04 3.65 3.68 1xrsA1 THR 375 H -0.03 -0.03 0.19 -0.55 8.28 7.87 1xrsA1 THR 375 HA -0.06 0.20 0.86 -0.75 4.39 4.63 1xrsA1 THR 375 HB -0.09 0.04 -0.04 -0.04 4.32 4.19 1xrsA1 THR 375 HG23 -0.13 0.07 -0.37 -0.04 1.22 0.75 1xrsA1 LYS 376 H -0.08 0.06 0.18 -0.55 8.42 8.03 1xrsA1 LYS 376 HA -0.17 0.17 0.43 -0.75 4.32 3.98 1xrsA1 LYS 376 HB2 -0.45 0.03 0.12 -0.04 1.87 1.54 1xrsA1 LYS 376 HB3 -0.21 0.19 0.23 -0.04 1.79 1.95 1xrsA1 LYS 376 HG2 -0.12 -0.12 0.14 -0.04 1.46 1.31 1xrsA1 LYS 376 HG3 -1.18 -0.07 -0.08 -0.04 1.46 0.09 1xrsA1 LYS 376 HD2 -0.17 0.15 -0.10 -0.04 1.69 1.53 1xrsA1 LYS 376 HD3 -0.10 -0.01 0.02 -0.04 1.68 1.55 1xrsA1 LYS 376 HE2 -1.29 -0.13 -0.07 -0.04 2.99 1.46 1xrsA1 LYS 376 HE3 -0.49 0.04 0.01 -0.04 2.99 2.50 1xrsA1 PHE 377 H 0.17 0.01 -0.23 -0.55 8.34 7.74 1xrsA1 PHE 377 HA -0.01 0.30 0.88 -0.75 4.62 5.03 1xrsA1 PHE 377 HB2 0.01 0.01 -0.04 -0.04 3.15 3.09 1xrsA1 PHE 377 HB3 0.01 -0.05 0.12 -0.04 3.06 3.10 1xrsA1 PHE 377 HD2 -0.01 -0.00 -0.08 -0.04 7.28 7.14 1xrsA1 PHE 377 HE2 -0.01 0.25 -0.03 -0.04 7.38 7.54 1xrsA1 PHE 377 HZ -0.00 -0.07 0.02 -0.04 7.32 7.22 1xrsA1 MET 378 H 0.03 0.25 -0.59 -0.55 8.47 7.61 1xrsA1 MET 378 HA 0.05 -0.04 0.42 -0.75 4.52 4.19 1xrsA1 MET 378 HB2 -0.00 -0.02 -0.09 -0.04 2.15 1.99 1xrsA1 MET 378 HB3 -0.04 0.01 0.07 -0.04 2.03 2.03 1xrsA1 MET 378 HG2 -0.04 0.03 0.03 -0.04 2.63 2.61 1xrsA1 MET 378 HG3 -0.03 0.02 -0.04 -0.04 2.56 2.46 1xrsA1 MET 378 HE3 0.07 -0.00 -0.27 -0.04 2.10 1.87 1xrsA1 THR 379 H 0.02 0.02 0.12 -0.55 8.28 7.89 1xrsA1 THR 379 HA -0.01 0.39 0.97 -0.75 4.39 4.98 1xrsA1 THR 379 HB 0.00 -0.20 0.22 -0.04 4.32 4.30 1xrsA1 THR 379 HG23 0.04 0.10 -0.09 -0.04 1.22 1.23 1xrsA1 GLY 380 H -0.02 0.19 0.12 -0.55 8.43 8.18 1xrsA1 GLY 380 HA2 -0.06 0.16 0.36 -0.51 4.01 3.96 1xrsA1 GLY 380 HA3 -0.03 0.07 0.32 -0.51 4.01 3.86 1xrsA1 ASN 381 H -0.02 0.04 -0.44 -0.55 8.53 7.56 1xrsA1 ASN 381 HA -0.06 0.15 0.54 -0.75 4.76 4.64 1xrsA1 ASN 381 HB2 0.02 0.09 0.11 -0.04 2.88 3.06 1xrsA1 ASN 381 HB3 0.02 -0.02 0.19 -0.04 2.79 2.95 1xrsA1 ASN 381 HD21 0.11 0.06 0.04 -0.04 7.03 7.20 1xrsA1 ASN 381 HD22 0.06 0.07 0.05 -0.04 7.74 7.89 1xrsA1 ILE 382 H -0.25 0.56 0.07 -0.55 8.25 8.08 1xrsA1 ILE 382 HA -0.16 0.21 0.25 -0.75 4.18 3.73 1xrsA1 ILE 382 HB -0.28 0.11 0.08 -0.04 1.89 1.76 1xrsA1 ILE 382 HG12 -0.27 -0.04 -0.05 -0.04 1.49 1.08 1xrsA1 ILE 382 HG13 -0.22 -0.01 -0.14 -0.04 1.21 0.80 1xrsA1 ILE 382 HG23 -0.95 0.01 -0.01 -0.04 0.93 -0.06 1xrsA1 ILE 382 HD13 -0.24 0.00 -0.06 -0.04 0.88 0.54 1xrsA1 PHE 383 H -0.34 0.03 -0.51 -0.55 8.34 6.97 1xrsA1 PHE 383 HA 0.04 0.13 0.55 -0.75 4.62 4.58 1xrsA1 PHE 383 HB2 0.02 -0.04 0.07 -0.04 3.15 3.16 1xrsA1 PHE 383 HB3 0.03 0.06 0.02 -0.04 3.06 3.13 1xrsA1 PHE 383 HD2 0.01 0.01 -0.02 -0.04 7.28 7.24 1xrsA1 PHE 383 HE2 -0.00 0.03 -0.02 -0.04 7.38 7.35 1xrsA1 PHE 383 HZ 0.00 0.03 -0.01 -0.04 7.32 7.30 1xrsA1 LYS 384 H 0.14 0.18 0.05 -0.55 8.42 8.24 1xrsA1 LYS 384 HA 0.10 0.08 0.49 -0.75 4.32 4.24 1xrsA1 LYS 384 HB2 0.08 0.01 0.13 -0.04 1.87 2.06 1xrsA1 LYS 384 HB3 0.07 0.06 0.22 -0.04 1.79 2.09 1xrsA1 LYS 384 HG2 0.05 0.01 0.01 -0.04 1.46 1.49 1xrsA1 LYS 384 HG3 0.06 0.01 -0.24 -0.04 1.46 1.25 1xrsA1 LYS 384 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.66 1xrsA1 LYS 384 HD3 0.06 -0.00 0.06 -0.04 1.68 1.76 1xrsA1 LYS 384 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 1xrsA1 LYS 384 HE3 0.04 -0.00 0.00 -0.04 2.99 2.99 1xrsA1 GLY 385 H 0.04 0.49 -0.15 -0.55 8.43 8.26 1xrsA1 GLY 385 HA2 0.06 0.00 0.28 -0.51 4.01 3.84 1xrsA1 GLY 385 HA3 0.02 0.17 0.24 -0.51 4.01 3.93 1xrsA1 HIS 386 H 0.16 0.39 -0.34 -0.55 8.41 8.07 1xrsA1 HIS 386 HA 0.02 0.02 0.42 -0.75 4.63 4.33 1xrsA1 HIS 386 HB2 0.04 0.16 0.21 -0.04 3.26 3.63 1xrsA1 HIS 386 HB3 0.07 0.08 0.09 -0.04 3.20 3.41 1xrsA1 HIS 386 HD2 0.07 0.01 -0.01 -0.04 6.97 7.01 1xrsA1 HIS 386 HE1 0.02 0.13 -0.25 -0.04 7.75 7.60 1xrsA1 ILE 387 H 0.12 0.39 -0.20 -0.55 8.25 8.01 1xrsA1 ILE 387 HA -0.03 0.09 0.52 -0.75 4.18 4.01 1xrsA1 ILE 387 HB 0.01 -0.01 0.11 -0.04 1.89 1.96 1xrsA1 ILE 387 HG12 0.03 -0.03 0.01 -0.04 1.49 1.46 1xrsA1 ILE 387 HG13 0.05 0.10 -0.18 -0.04 1.21 1.13 1xrsA1 ILE 387 HG23 0.09 0.01 0.16 -0.04 0.93 1.15 1xrsA1 ILE 387 HD13 -0.00 -0.04 -0.10 -0.04 0.88 0.70 1xrsA1 GLN 388 H 0.07 0.55 -0.05 -0.55 8.47 8.49 1xrsA1 GLN 388 HA 0.09 0.04 0.63 -0.75 4.36 4.37 1xrsA1 GLN 388 HB2 0.23 -0.01 0.07 -0.04 2.15 2.40 1xrsA1 GLN 388 HB3 0.13 -0.02 0.05 -0.04 2.02 2.14 1xrsA1 GLN 388 HG2 0.08 0.12 0.07 -0.04 2.40 2.64 1xrsA1 GLN 388 HG3 0.09 0.07 -0.08 -0.04 2.39 2.43 1xrsA1 GLN 388 HE21 0.10 0.02 -0.12 -0.04 6.97 6.94 1xrsA1 GLN 388 HE22 0.15 0.01 -0.08 -0.04 7.69 7.73 1xrsA1 ASP 389 H 0.04 0.36 -0.51 -0.55 8.40 7.73 1xrsA1 ASP 389 HA 0.10 0.05 0.55 -0.75 4.63 4.57 1xrsA1 ASP 389 HB2 0.05 0.18 0.15 -0.04 2.71 3.06 1xrsA1 ASP 389 HB3 0.08 -0.01 -0.01 -0.04 2.70 2.72 1xrsA1 ALA 390 H -0.04 0.22 -0.34 -0.55 8.40 7.69 1xrsA1 ALA 390 HA -0.11 0.08 0.45 -0.75 4.34 4.01 1xrsA1 ALA 390 HB3 -0.11 0.07 0.15 -0.04 1.41 1.47 1xrsA1 LEU 391 H -0.05 0.43 -0.08 -0.55 8.37 8.13 1xrsA1 LEU 391 HA -0.04 0.06 0.37 -0.75 4.35 3.99 1xrsA1 LEU 391 HB2 0.14 0.06 0.06 -0.04 1.64 1.87 1xrsA1 LEU 391 HB3 0.23 -0.06 0.06 -0.04 1.64 1.83 1xrsA1 LEU 391 HG 0.01 0.17 0.07 -0.04 1.64 1.85 1xrsA1 LEU 391 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 1xrsA1 LEU 391 HD23 -0.18 -0.02 -0.05 -0.04 0.89 0.60 1xrsA1 PHE 392 H -0.21 0.24 -0.64 -0.55 8.34 7.17 1xrsA1 PHE 392 HA -0.77 -0.02 0.38 -0.75 4.62 3.46 1xrsA1 PHE 392 HB2 -0.93 -0.01 0.13 -0.04 3.15 2.31 1xrsA1 PHE 392 HB3 -0.32 0.12 0.20 -0.04 3.06 3.01 1xrsA1 PHE 392 HD2 -0.13 -0.05 0.01 -0.04 7.28 7.07 1xrsA1 PHE 392 HE2 -0.49 -0.05 -0.26 -0.04 7.38 6.54 1xrsA1 PHE 392 HZ -0.48 0.19 -0.24 -0.04 7.32 6.75 1xrsA1 ASN 393 H -0.10 0.61 -0.06 -0.55 8.53 8.43 1xrsA1 ASN 393 HA -0.22 0.01 0.33 -0.75 4.76 4.13 1xrsA1 ASN 393 HB2 -0.15 0.08 0.16 -0.04 2.88 2.93 1xrsA1 ASN 393 HB3 -0.26 0.00 0.03 -0.04 2.79 2.52 1xrsA1 ASN 393 HD21 -0.07 -0.01 -0.08 -0.04 7.03 6.82 1xrsA1 ASN 393 HD22 -0.21 -0.01 -0.30 -0.04 7.74 7.18 1xrsA1 MET 394 H -0.01 0.45 -0.44 -0.55 8.47 7.91 1xrsA1 MET 394 HA 0.05 0.04 0.24 -0.75 4.52 4.10 1xrsA1 MET 394 HB2 0.22 0.12 0.11 -0.04 2.15 2.55 1xrsA1 MET 394 HB3 0.17 -0.05 -0.06 -0.04 2.03 2.06 1xrsA1 MET 394 HG2 -0.04 -0.01 -0.03 -0.04 2.63 2.51 1xrsA1 MET 394 HG3 -0.05 0.25 -0.00 -0.04 2.56 2.72 1xrsA1 MET 394 HE3 0.04 0.00 -0.05 -0.04 2.10 2.05 1xrsA1 VAL 395 H 0.17 0.40 -0.18 -0.55 8.24 8.08 1xrsA1 VAL 395 HA 0.06 -0.02 0.32 -0.75 4.13 3.74 1xrsA1 VAL 395 HB 0.31 0.16 0.06 -0.04 2.12 2.61 1xrsA1 VAL 395 HG13 -0.15 -0.01 -0.24 -0.04 0.97 0.52 1xrsA1 VAL 395 HG23 0.25 0.01 -0.01 -0.04 0.95 1.15 1xrsA1 THR 396 H -0.00 0.40 -0.32 -0.55 8.28 7.82 1xrsA1 THR 396 HA -0.10 -0.04 0.31 -0.75 4.39 3.81 1xrsA1 THR 396 HB -0.18 0.17 0.09 -0.04 4.32 4.36 1xrsA1 THR 396 HG23 -0.41 0.01 -0.22 -0.04 1.22 0.56 1xrsA1 ILE 397 H -0.09 0.40 -0.11 -0.55 8.25 7.91 1xrsA1 ILE 397 HA -0.24 0.09 0.50 -0.75 4.18 3.78 1xrsA1 ILE 397 HB -0.11 -0.03 0.04 -0.04 1.89 1.75 1xrsA1 ILE 397 HG12 -0.03 0.02 -0.17 -0.04 1.49 1.27 1xrsA1 ILE 397 HG13 -0.08 -0.01 0.06 -0.04 1.21 1.13 1xrsA1 ILE 397 HG23 0.02 0.02 -0.11 -0.04 0.93 0.83 1xrsA1 ILE 397 HD13 -0.24 -0.01 0.11 -0.04 0.88 0.70 1xrsA1 MET 398 H -0.01 0.49 -0.23 -0.55 8.47 8.17 1xrsA1 MET 398 HA 0.00 0.01 0.37 -0.75 4.52 4.16 1xrsA1 MET 398 HB2 0.05 -0.00 -0.03 -0.04 2.15 2.13 1xrsA1 MET 398 HB3 0.09 -0.06 -0.01 -0.04 2.03 2.01 1xrsA1 MET 398 HG2 0.07 -0.04 -0.09 -0.04 2.63 2.53 1xrsA1 MET 398 HG3 0.10 0.41 -0.16 -0.04 2.56 2.87 1xrsA1 MET 398 HE3 0.15 0.00 -0.06 -0.04 2.10 2.15 1xrsA1 THR 399 H -0.05 0.39 -0.32 -0.55 8.28 7.76 1xrsA1 THR 399 HA 0.01 0.22 0.97 -0.75 4.39 4.83 1xrsA1 THR 399 HB -0.02 0.01 -0.08 -0.04 4.32 4.18 1xrsA1 THR 399 HG23 -0.01 -0.05 -0.22 -0.04 1.22 0.90 1xrsA1 ASN 400 H -0.08 0.20 -0.14 -0.55 8.53 7.96 1xrsA1 ASN 400 HA -0.10 0.05 0.35 -0.75 4.76 4.31 1xrsA1 ASN 400 HB2 -0.02 0.12 -0.10 -0.04 2.88 2.84 1xrsA1 ASN 400 HB3 -0.04 0.03 0.15 -0.04 2.79 2.89 1xrsA1 ASN 400 HD21 -0.03 -0.07 -0.09 -0.04 7.03 6.80 1xrsA1 ASN 400 HD22 -0.02 0.03 -0.16 -0.04 7.74 7.56 1xrsA1 GLN 401 H -0.09 0.16 -0.03 -0.55 8.47 7.97 1xrsA1 GLN 401 HA 0.03 0.07 0.40 -0.75 4.36 4.11 1xrsA1 GLN 401 HB2 0.01 -0.06 -0.12 -0.04 2.15 1.94 1xrsA1 GLN 401 HB3 0.11 -0.05 -0.13 -0.04 2.02 1.91 1xrsA1 GLN 401 HG2 -0.12 0.08 -0.15 -0.04 2.40 2.17 1xrsA1 GLN 401 HG3 -0.21 -0.13 -0.18 -0.04 2.39 1.83 1xrsA1 GLN 401 HE21 0.09 0.06 -0.11 -0.04 6.97 6.97 1xrsA1 GLN 401 HE22 -0.08 0.03 -0.27 -0.04 7.69 7.33 1xrsA1 ARG 402 H 0.06 0.26 0.11 -0.55 8.46 8.33 1xrsA1 ARG 402 HA -0.02 0.23 0.80 -0.75 4.34 4.61 1xrsA1 ARG 402 HB2 0.00 0.12 -0.06 -0.04 1.90 1.92 1xrsA1 ARG 402 HB3 0.03 -0.08 -0.03 -0.04 1.80 1.68 1xrsA1 ARG 402 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.60 1xrsA1 ARG 402 HG3 0.02 -0.06 -0.25 -0.04 1.67 1.34 1xrsA1 ARG 402 HD2 -0.01 0.03 0.09 -0.04 3.22 3.29 1xrsA1 ARG 402 HD3 -0.02 0.07 -0.02 -0.04 3.22 3.21 1xrsA1 ILE 403 H 0.08 0.68 0.22 -0.55 8.25 8.68 1xrsA1 ILE 403 HA 0.11 0.20 1.06 -0.75 4.18 4.78 1xrsA1 ILE 403 HB 0.04 -0.08 0.12 -0.04 1.89 1.93 1xrsA1 ILE 403 HG12 0.10 0.00 -0.12 -0.04 1.49 1.43 1xrsA1 ILE 403 HG13 0.06 -0.05 -0.45 -0.04 1.21 0.72 1xrsA1 ILE 403 HG23 0.09 -0.03 -0.19 -0.04 0.93 0.75 1xrsA1 ILE 403 HD13 0.05 0.05 -0.09 -0.04 0.88 0.85 1xrsA1 HIS 404 H 0.20 0.82 0.15 -0.55 8.41 9.04 1xrsA1 HIS 404 HA 0.09 0.13 0.87 -0.75 4.63 4.97 1xrsA1 HIS 404 HB2 0.04 0.01 -0.22 -0.04 3.26 3.07 1xrsA1 HIS 404 HB3 0.14 0.05 -0.05 -0.04 3.20 3.28 1xrsA1 HIS 404 HD2 0.12 -0.05 -0.15 -0.04 6.97 6.85 1xrsA1 HIS 404 HE1 -1.25 -0.02 -0.27 -0.04 7.75 6.17 1xrsA1 LEU 405 H -0.10 0.47 0.18 -0.55 8.37 8.38 1xrsA1 LEU 405 HA -0.00 0.23 0.66 -0.75 4.35 4.49 1xrsA1 LEU 405 HB2 -0.36 -0.00 0.01 -0.04 1.64 1.25 1xrsA1 LEU 405 HB3 -0.16 -0.07 0.26 -0.04 1.64 1.62 1xrsA1 LEU 405 HG -0.14 0.06 -0.09 -0.04 1.64 1.42 1xrsA1 LEU 405 HD13 -0.26 -0.04 -0.10 -0.04 0.93 0.49 1xrsA1 LEU 405 HD23 -0.06 0.02 -0.23 -0.04 0.89 0.57 1xrsA1 LEU 406 H 0.09 0.32 0.24 -0.55 8.37 8.47 1xrsA1 LEU 406 HA 0.05 -0.05 0.26 -0.75 4.35 3.86 1xrsA1 LEU 406 HB2 0.09 -0.04 0.08 -0.04 1.64 1.73 1xrsA1 LEU 406 HB3 0.09 0.06 -0.04 -0.04 1.64 1.71 1xrsA1 LEU 406 HG 0.21 0.05 0.06 -0.04 1.64 1.93 1xrsA1 LEU 406 HD13 0.10 -0.01 -0.11 -0.04 0.93 0.86 1xrsA1 LEU 406 HD23 0.24 0.02 -0.01 -0.04 0.89 1.09 1xrsA1 GLY 407 H 0.25 0.06 0.20 -0.55 8.43 8.38 1xrsA1 GLY 407 HA2 -0.05 0.11 0.60 -0.51 4.01 4.16 1xrsA1 GLY 407 HA3 0.01 -0.02 0.39 -0.51 4.01 3.88 1xrsA1 MET 408 H -0.04 0.19 0.18 -0.55 8.47 8.25 1xrsA1 MET 408 HA 0.01 0.28 1.03 -0.75 4.52 5.08 1xrsA1 MET 408 HB2 -0.08 0.01 0.10 -0.04 2.15 2.13 1xrsA1 MET 408 HB3 -0.09 -0.19 0.05 -0.04 2.03 1.75 1xrsA1 MET 408 HG2 -0.02 0.14 -0.28 -0.04 2.63 2.43 1xrsA1 MET 408 HG3 -0.04 0.01 -0.03 -0.04 2.56 2.46 1xrsA1 MET 408 HE3 0.03 0.06 -0.17 -0.04 2.10 1.98 1xrsA1 LEU 409 H -0.02 0.23 0.13 -0.55 8.37 8.17 1xrsA1 LEU 409 HA -0.00 0.10 0.29 -0.75 4.35 3.99 1xrsA1 LEU 409 HB2 -0.13 0.09 0.12 -0.04 1.64 1.68 1xrsA1 LEU 409 HB3 -0.06 0.04 0.09 -0.04 1.64 1.67 1xrsA1 LEU 409 HG -0.18 -0.02 -0.07 -0.04 1.64 1.32 1xrsA1 LEU 409 HD13 -0.40 0.01 -0.01 -0.04 0.93 0.48 1xrsA1 LEU 409 HD23 -0.11 -0.05 0.14 -0.04 0.89 0.83 1xrsA1 THR 410 H -0.17 0.03 -0.28 -0.55 8.28 7.31 1xrsA1 THR 410 HA -0.26 0.19 0.56 -0.75 4.39 4.12 1xrsA1 THR 410 HB -0.91 0.03 0.07 -0.04 4.32 3.48 1xrsA1 THR 410 HG23 -0.27 -0.02 -0.03 -0.04 1.22 0.86 1xrsA1 GLU 411 H -0.14 0.39 -0.54 -0.55 8.60 7.76 1xrsA1 GLU 411 HA -0.14 0.02 0.29 -0.75 4.29 3.71 1xrsA1 GLU 411 HB2 -0.08 0.18 0.20 -0.04 2.09 2.34 1xrsA1 GLU 411 HB3 -0.08 -0.09 0.07 -0.04 1.99 1.85 1xrsA1 GLU 411 HG2 -0.08 0.15 0.11 -0.04 2.34 2.48 1xrsA1 GLU 411 HG3 -0.09 0.03 -0.17 -0.04 2.34 2.08 1xrsA1 ALA 412 H -0.10 0.12 -0.24 -0.55 8.40 7.63 1xrsA1 ALA 412 HA -0.08 0.07 0.37 -0.75 4.34 3.94 1xrsA1 ALA 412 HB3 -0.06 0.07 -0.05 -0.04 1.41 1.32 1xrsA1 LEU 413 H -0.25 0.89 -0.42 -0.55 8.37 8.05 1xrsA1 LEU 413 HA -0.06 0.24 1.16 -0.75 4.35 4.93 1xrsA1 LEU 413 HB2 -0.72 -0.00 0.08 -0.04 1.64 0.95 1xrsA1 LEU 413 HB3 0.06 -0.07 -0.01 -0.04 1.64 1.58 1xrsA1 LEU 413 HG -0.20 0.02 -0.11 -0.04 1.64 1.31 1xrsA1 LEU 413 HD13 -0.06 -0.03 0.00 -0.04 0.93 0.81 1xrsA1 LEU 413 HD23 -0.06 -0.03 -0.35 -0.04 0.89 0.42 1xrsA1 HIS 414 H -0.50 0.39 0.06 -0.55 8.41 7.81 1xrsA1 HIS 414 HA -0.03 0.05 0.43 -0.75 4.63 4.33 1xrsA1 HIS 414 HB2 0.05 -0.01 0.05 -0.04 3.26 3.31 1xrsA1 HIS 414 HB3 0.01 0.17 -0.05 -0.04 3.20 3.29 1xrsA1 HIS 414 HD2 -0.48 0.38 -0.29 -0.04 6.97 6.53 1xrsA1 HIS 414 HE1 -0.20 -0.02 -0.05 -0.04 7.75 7.44 1xrsA1 THR 415 H 0.09 0.08 0.10 -0.55 8.28 8.00 1xrsA1 THR 415 HA -0.01 0.08 0.38 -0.75 4.39 4.08 1xrsA1 THR 415 HB 0.03 0.03 0.07 -0.04 4.32 4.41 1xrsA1 THR 415 HG23 0.02 0.01 0.07 -0.04 1.22 1.27 1xrsA1 PRO 416 HA -0.12 -0.06 0.39 -0.51 4.44 4.15 1xrsA1 PRO 416 HB2 0.02 0.06 -0.04 -0.04 2.28 2.28 1xrsA1 PRO 416 HB3 -0.05 -0.05 0.05 -0.04 2.02 1.94 1xrsA1 PRO 416 HG2 0.03 0.05 0.05 -0.04 2.03 2.11 1xrsA1 PRO 416 HG3 0.00 0.08 0.05 -0.04 2.03 2.13 1xrsA1 PRO 416 HD2 0.01 0.07 0.20 -0.04 3.68 3.91 1xrsA1 PRO 416 HD3 -0.04 0.14 0.17 -0.04 3.65 3.88 1xrsA1 PHE 417 H -0.05 -0.07 0.17 -0.55 8.34 7.84 1xrsA1 PHE 417 HA 0.02 0.27 0.67 -0.75 4.62 4.82 1xrsA1 PHE 417 HB2 0.03 -0.26 0.10 -0.04 3.15 2.98 1xrsA1 PHE 417 HB3 0.00 -0.03 0.20 -0.04 3.06 3.19 1xrsA1 PHE 417 HD2 0.02 0.04 -0.11 -0.04 7.28 7.19 1xrsA1 PHE 417 HE2 -0.19 0.05 -0.04 -0.04 7.38 7.15 1xrsA1 PHE 417 HZ -0.63 0.04 -0.03 -0.04 7.32 6.65 1xrsA1 MET 418 H 0.14 0.20 0.15 -0.55 8.47 8.41 1xrsA1 MET 418 HA 0.07 0.16 0.37 -0.75 4.52 4.35 1xrsA1 MET 418 HB2 0.05 -0.07 0.18 -0.04 2.15 2.27 1xrsA1 MET 418 HB3 0.04 0.07 -0.04 -0.04 2.03 2.07 1xrsA1 MET 418 HG2 0.03 0.00 0.05 -0.04 2.63 2.68 1xrsA1 MET 418 HG3 0.01 0.03 0.05 -0.04 2.56 2.61 1xrsA1 MET 418 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 1xrsA1 SER 419 H 0.14 0.05 -0.12 -0.55 8.46 7.99 1xrsA1 SER 419 HA 0.05 0.14 0.41 -0.75 4.49 4.34 1xrsA1 SER 419 HB2 0.06 0.08 0.05 -0.04 3.95 4.10 1xrsA1 SER 419 HB3 0.10 0.03 0.10 -0.04 3.93 4.12 1xrsA1 ASP 420 H 0.09 -0.00 -0.16 -0.55 8.40 7.78 1xrsA1 ASP 420 HA -0.05 0.02 0.40 -0.75 4.63 4.25 1xrsA1 ASP 420 HB2 -0.04 0.09 0.18 -0.04 2.71 2.90 1xrsA1 ASP 420 HB3 -0.10 -0.01 0.10 -0.04 2.70 2.64 1xrsA1 ARG 421 H 0.05 0.46 -0.37 -0.55 8.46 8.04 1xrsA1 ARG 421 HA 0.03 0.05 0.36 -0.75 4.34 4.02 1xrsA1 ARG 421 HB2 0.04 0.04 0.05 -0.04 1.90 1.99 1xrsA1 ARG 421 HB3 0.04 0.10 0.05 -0.04 1.80 1.94 1xrsA1 ARG 421 HG2 0.03 0.01 -0.02 -0.04 1.67 1.65 1xrsA1 ARG 421 HG3 0.03 -0.03 0.00 -0.04 1.67 1.63 1xrsA1 ARG 421 HD2 0.02 0.05 -0.07 -0.04 3.22 3.19 1xrsA1 ARG 421 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 1xrsA1 ALA 422 H 0.04 0.38 -0.04 -0.55 8.40 8.22 1xrsA1 ALA 422 HA 0.03 0.13 0.45 -0.75 4.34 4.20 1xrsA1 ALA 422 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 1xrsA1 LEU 423 H 0.03 0.60 0.02 -0.55 8.37 8.47 1xrsA1 LEU 423 HA 0.08 0.03 0.45 -0.75 4.35 4.15 1xrsA1 LEU 423 HB2 -0.02 0.06 0.16 -0.04 1.64 1.80 1xrsA1 LEU 423 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.55 1xrsA1 LEU 423 HG -0.00 0.10 0.05 -0.04 1.64 1.74 1xrsA1 LEU 423 HD13 -0.14 -0.03 -0.04 -0.04 0.93 0.68 1xrsA1 LEU 423 HD23 0.02 -0.00 0.02 -0.04 0.89 0.89 1xrsA1 SER 424 H 0.06 0.45 -0.27 -0.55 8.46 8.16 1xrsA1 SER 424 HA 0.14 -0.04 0.46 -0.75 4.49 4.29 1xrsA1 SER 424 HB2 0.06 -0.16 0.23 -0.04 3.95 4.03 1xrsA1 SER 424 HB3 0.05 0.18 0.20 -0.04 3.93 4.32 1xrsA1 ILE 425 H 0.04 0.40 -0.17 -0.55 8.25 7.96 1xrsA1 ILE 425 HA 0.00 0.07 0.59 -0.75 4.18 4.09 1xrsA1 ILE 425 HB 0.03 0.06 0.20 -0.04 1.89 2.14 1xrsA1 ILE 425 HG12 0.05 -0.06 -0.05 -0.04 1.49 1.39 1xrsA1 ILE 425 HG13 0.04 0.15 0.04 -0.04 1.21 1.40 1xrsA1 ILE 425 HG23 0.02 0.03 -0.09 -0.04 0.93 0.85 1xrsA1 ILE 425 HD13 0.03 0.00 -0.16 -0.04 0.88 0.71 1xrsA1 GLU 426 H 0.03 0.67 0.06 -0.55 8.60 8.82 1xrsA1 GLU 426 HA 0.00 0.07 0.46 -0.75 4.29 4.07 1xrsA1 GLU 426 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 1xrsA1 GLU 426 HB3 0.02 0.07 0.13 -0.04 1.99 2.17 1xrsA1 GLU 426 HG2 0.08 0.06 0.23 -0.04 2.34 2.67 1xrsA1 GLU 426 HG3 0.07 -0.01 -0.09 -0.04 2.34 2.26 1xrsA1 ASN 427 H 0.03 0.56 -0.19 -0.55 8.53 8.38 1xrsA1 ASN 427 HA -0.00 -0.03 0.37 -0.75 4.76 4.34 1xrsA1 ASN 427 HB2 -0.13 0.02 0.13 -0.04 2.88 2.86 1xrsA1 ASN 427 HB3 -0.06 0.14 0.15 -0.04 2.79 2.97 1xrsA1 ASN 427 HD21 -0.32 0.03 0.01 -0.04 7.03 6.71 1xrsA1 ASN 427 HD22 -0.85 -0.06 0.02 -0.04 7.74 6.81 1xrsA1 ALA 428 H -0.14 0.41 -0.25 -0.55 8.40 7.88 1xrsA1 ALA 428 HA -0.63 -0.03 0.43 -0.75 4.34 3.36 1xrsA1 ALA 428 HB3 -0.44 0.04 0.12 -0.04 1.41 1.09 1xrsA1 GLN 429 H -0.15 0.52 -0.19 -0.55 8.47 8.10 1xrsA1 GLN 429 HA -0.09 0.07 0.45 -0.75 4.36 4.03 1xrsA1 GLN 429 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 1xrsA1 GLN 429 HB3 0.02 -0.03 0.06 -0.04 2.02 2.04 1xrsA1 GLN 429 HG2 -0.05 0.28 0.12 -0.04 2.40 2.70 1xrsA1 GLN 429 HG3 0.00 -0.08 -0.06 -0.04 2.39 2.21 1xrsA1 GLN 429 HE21 0.04 0.06 0.01 -0.04 6.97 7.04 1xrsA1 GLN 429 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.63 1xrsA1 TYR 430 H 0.04 0.78 -0.03 -0.55 8.29 8.53 1xrsA1 TYR 430 HA -0.04 0.01 0.48 -0.75 4.56 4.25 1xrsA1 TYR 430 HB2 -0.05 0.02 0.14 -0.04 3.06 3.12 1xrsA1 TYR 430 HB3 -0.10 0.08 0.25 -0.04 2.98 3.17 1xrsA1 TYR 430 HD2 -0.04 -0.00 0.05 -0.04 7.15 7.10 1xrsA1 TYR 430 HE2 -0.03 -0.02 -0.02 -0.04 6.85 6.75 1xrsA1 ILE 431 H -0.23 0.54 0.02 -0.55 8.25 8.03 1xrsA1 ILE 431 HA -0.38 -0.06 0.25 -0.75 4.18 3.24 1xrsA1 ILE 431 HB -0.29 0.10 0.06 -0.04 1.89 1.72 1xrsA1 ILE 431 HG12 -0.25 0.20 0.13 -0.04 1.49 1.53 1xrsA1 ILE 431 HG13 -0.19 -0.02 0.03 -0.04 1.21 0.98 1xrsA1 ILE 431 HG23 -0.04 -0.01 -0.26 -0.04 0.93 0.58 1xrsA1 ILE 431 HD13 -0.43 -0.04 -0.03 -0.04 0.88 0.34 1xrsA1 PHE 432 H -0.28 0.68 -0.19 -0.55 8.34 8.00 1xrsA1 PHE 432 HA -0.10 -0.00 0.33 -0.75 4.62 4.09 1xrsA1 PHE 432 HB2 -0.06 0.02 0.15 -0.04 3.15 3.23 1xrsA1 PHE 432 HB3 -0.07 -0.03 0.05 -0.04 3.06 2.97 1xrsA1 PHE 432 HD2 -0.12 -0.06 -0.09 -0.04 7.28 6.97 1xrsA1 PHE 432 HE2 -0.29 0.05 -0.03 -0.04 7.38 7.07 1xrsA1 PHE 432 HZ -1.25 -0.08 -0.06 -0.04 7.32 5.88 1xrsA1 ASN 433 H 0.07 0.64 -0.17 -0.55 8.53 8.52 1xrsA1 ASN 433 HA 0.06 0.07 0.69 -0.75 4.76 4.83 1xrsA1 ASN 433 HB2 0.07 -0.01 0.14 -0.04 2.88 3.05 1xrsA1 ASN 433 HB3 0.09 0.10 0.23 -0.04 2.79 3.16 1xrsA1 ASN 433 HD21 0.05 -0.06 -0.05 -0.04 7.03 6.93 1xrsA1 ASN 433 HD22 0.09 0.00 -0.06 -0.04 7.74 7.73 1xrsA1 ASN 434 H -0.01 0.84 0.10 -0.55 8.53 8.92 1xrsA1 ASN 434 HA 0.03 0.03 0.48 -0.75 4.76 4.55 1xrsA1 ASN 434 HB2 -0.12 0.10 0.06 -0.04 2.88 2.88 1xrsA1 ASN 434 HB3 -0.21 -0.02 -0.07 -0.04 2.79 2.46 1xrsA1 ASN 434 HD21 0.08 -0.05 -0.00 -0.04 7.03 7.02 1xrsA1 ASN 434 HD22 -0.12 -0.02 -0.06 -0.04 7.74 7.51 1xrsA1 MET 435 H -0.02 0.55 -0.31 -0.55 8.47 8.13 1xrsA1 MET 435 HA -0.02 0.10 0.80 -0.75 4.52 4.65 1xrsA1 MET 435 HB2 -0.01 0.19 0.02 -0.04 2.15 2.31 1xrsA1 MET 435 HB3 -0.01 -0.10 0.13 -0.04 2.03 2.00 1xrsA1 MET 435 HG2 -0.06 0.00 -0.16 -0.04 2.63 2.37 1xrsA1 MET 435 HG3 -0.11 0.04 -0.07 -0.04 2.56 2.37 1xrsA1 MET 435 HE3 0.02 0.00 -0.03 -0.04 2.10 2.04 1xrsA1 GLU 436 H 0.01 0.34 -0.37 -0.55 8.60 8.03 1xrsA1 GLU 436 HA -0.01 0.20 0.39 -0.75 4.29 4.11 1xrsA1 GLU 436 HB2 0.01 0.14 0.26 -0.04 2.09 2.46 1xrsA1 GLU 436 HB3 0.00 -0.11 0.15 -0.04 1.99 1.99 1xrsA1 GLU 436 HG2 -0.01 -0.07 -0.18 -0.04 2.34 2.04 1xrsA1 GLU 436 HG3 -0.02 0.03 0.06 -0.04 2.34 2.37 1xrsA1 SER 437 H -0.01 0.08 -0.12 -0.55 8.46 7.86 1xrsA1 SER 437 HA -0.03 0.25 0.84 -0.75 4.49 4.80 1xrsA1 SER 437 HB2 -0.02 -0.00 0.04 -0.04 3.95 3.93 1xrsA1 SER 437 HB3 -0.02 -0.04 0.17 -0.04 3.93 4.00 1xrsA1 ILE 438 H -0.02 0.69 -0.24 -0.55 8.25 8.13 1xrsA1 ILE 438 HA -0.02 -0.09 0.25 -0.75 4.18 3.56 1xrsA1 ILE 438 HB -0.01 0.00 0.15 -0.04 1.89 1.99 1xrsA1 ILE 438 HG12 0.01 0.01 -0.01 -0.04 1.49 1.47 1xrsA1 ILE 438 HG13 -0.00 -0.08 0.10 -0.04 1.21 1.19 1xrsA1 ILE 438 HG23 0.00 0.06 -0.17 -0.04 0.93 0.79 1xrsA1 ILE 438 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.84 1xrsA1 SER 439 H -0.03 0.21 -0.39 -0.55 8.46 7.71 1xrsA1 SER 439 HA -0.03 0.09 0.66 -0.75 4.49 4.45 1xrsA1 SER 439 HB2 -0.02 -0.01 0.02 -0.04 3.95 3.90 1xrsA1 SER 439 HB3 -0.02 0.10 0.08 -0.04 3.93 4.05 1xrsA1 GLU 440 H -0.04 0.33 0.05 -0.55 8.60 8.41 1xrsA1 GLU 440 HA -0.04 0.08 0.52 -0.75 4.29 4.10 1xrsA1 GLU 440 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.05 1xrsA1 GLU 440 HB3 -0.03 -0.04 0.08 -0.04 1.99 1.95 1xrsA1 GLU 440 HG2 -0.03 0.02 0.05 -0.04 2.34 2.34 1xrsA1 GLU 440 HG3 -0.03 0.02 0.18 -0.04 2.34 2.47 1xrsA1 GLU 441 H -0.04 0.31 -0.13 -0.55 8.60 8.19 1xrsA1 GLU 441 HA -0.04 0.03 0.38 -0.75 4.29 3.90 1xrsA1 GLU 441 HB2 -0.03 0.03 0.02 -0.04 2.09 2.07 1xrsA1 GLU 441 HB3 -0.03 -0.07 -0.05 -0.04 1.99 1.81 1xrsA1 GLU 441 HG2 -0.02 0.04 -0.07 -0.04 2.34 2.25 1xrsA1 GLU 441 HG3 -0.02 -0.05 -0.08 -0.04 2.34 2.15 1xrsA1 ILE 442 H -0.08 0.43 -0.20 -0.55 8.25 7.86 1xrsA1 ILE 442 HA -0.12 -0.00 0.67 -0.75 4.18 3.97 1xrsA1 ILE 442 HB -0.06 0.31 0.20 -0.04 1.89 2.30 1xrsA1 ILE 442 HG12 0.02 -0.08 0.00 -0.04 1.49 1.39 1xrsA1 ILE 442 HG13 -0.08 -0.02 0.09 -0.04 1.21 1.16 1xrsA1 ILE 442 HG23 -0.25 -0.01 -0.15 -0.04 0.93 0.48 1xrsA1 ILE 442 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 1xrsA1 GLN 443 H -0.22 0.13 0.24 -0.55 8.47 8.08 1xrsA1 GLN 443 HA -0.54 0.24 0.82 -0.75 4.36 4.12 1xrsA1 GLN 443 HB2 -0.13 -0.07 0.00 -0.04 2.15 1.91 1xrsA1 GLN 443 HB3 -0.14 -0.04 0.07 -0.04 2.02 1.87 1xrsA1 GLN 443 HG2 -0.14 0.06 -0.03 -0.04 2.40 2.25 1xrsA1 GLN 443 HG3 -0.13 0.15 -0.41 -0.04 2.39 1.96 1xrsA1 GLN 443 HE21 -0.04 -0.08 -0.02 -0.04 6.97 6.79 1xrsA1 GLN 443 HE22 -0.05 0.11 -0.04 -0.04 7.69 7.66 1xrsA1 PHE 444 H -0.22 0.28 0.17 -0.55 8.34 8.02 1xrsA1 PHE 444 HA -0.00 0.12 1.08 -0.75 4.62 5.07 1xrsA1 PHE 444 HB2 -0.00 0.20 0.09 -0.04 3.15 3.40 1xrsA1 PHE 444 HB3 -0.00 -0.16 0.02 -0.04 3.06 2.88 1xrsA1 PHE 444 HD2 -0.01 0.08 -0.10 -0.04 7.28 7.21 1xrsA1 PHE 444 HE2 -0.01 0.01 -0.13 -0.04 7.38 7.22 1xrsA1 PHE 444 HZ -0.02 0.10 -0.14 -0.04 7.32 7.22 1xrsA1 LYS 445 H 0.14 0.07 0.15 -0.55 8.42 8.23 1xrsA1 LYS 445 HA 0.05 0.07 0.41 -0.75 4.32 4.09 1xrsA1 LYS 445 HB2 0.05 0.08 0.13 -0.04 1.87 2.09 1xrsA1 LYS 445 HB3 0.07 -0.11 0.14 -0.04 1.79 1.84 1xrsA1 LYS 445 HG2 0.03 -0.08 -0.37 -0.04 1.46 1.01 1xrsA1 LYS 445 HG3 0.03 0.06 0.01 -0.04 1.46 1.52 1xrsA1 LYS 445 HD2 0.03 0.06 0.01 -0.04 1.69 1.74 1xrsA1 LYS 445 HD3 0.03 -0.14 -0.03 -0.04 1.68 1.50 1xrsA1 LYS 445 HE2 0.02 -0.02 -0.11 -0.04 2.99 2.84 1xrsA1 LYS 445 HE3 0.02 0.05 -0.04 -0.04 2.99 2.98 1xrsA1 GLU 446 H 0.03 0.11 0.16 -0.55 8.60 8.37 1xrsA1 GLU 446 HA 0.04 0.14 0.39 -0.75 4.29 4.10 1xrsA1 GLU 446 HB2 0.02 -0.07 0.14 -0.04 2.09 2.14 1xrsA1 GLU 446 HB3 0.02 0.01 0.06 -0.04 1.99 2.03 1xrsA1 GLU 446 HG2 0.02 0.02 0.10 -0.04 2.34 2.44 1xrsA1 GLU 446 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 1xrsA1 ASP 447 H 0.02 0.07 -0.10 -0.55 8.40 7.85 1xrsA1 ASP 447 HA 0.02 0.35 1.05 -0.75 4.63 5.31 1xrsA1 ASP 447 HB2 0.02 -0.05 0.15 -0.04 2.71 2.79 1xrsA1 ASP 447 HB3 0.02 0.00 0.15 -0.04 2.70 2.83 1xrsA1 GLY 448 H 0.03 0.47 -0.28 -0.55 8.43 8.12 1xrsA1 GLY 448 HA2 0.02 0.18 0.65 -0.51 4.01 4.35 1xrsA1 GLY 448 HA3 0.02 0.01 0.27 -0.51 4.01 3.80 1xrsA1 LEU 449 H 0.00 0.17 0.11 -0.55 8.37 8.12 1xrsA1 LEU 449 HA 0.05 0.09 0.30 -0.75 4.35 4.04 1xrsA1 LEU 449 HB2 -0.09 -0.08 0.05 -0.04 1.64 1.48 1xrsA1 LEU 449 HB3 -0.04 0.04 -0.04 -0.04 1.64 1.56 1xrsA1 LEU 449 HG -0.04 -0.00 0.08 -0.04 1.64 1.63 1xrsA1 LEU 449 HD13 -0.14 0.01 -0.01 -0.04 0.93 0.75 1xrsA1 LEU 449 HD23 0.03 0.01 0.05 -0.04 0.89 0.94 1xrsA1 ILE 450 H -0.07 0.06 -0.23 -0.55 8.25 7.46 1xrsA1 ILE 450 HA -0.14 0.06 0.40 -0.75 4.18 3.75 1xrsA1 ILE 450 HB -0.17 -0.04 0.08 -0.04 1.89 1.71 1xrsA1 ILE 450 HG12 -0.29 0.14 0.04 -0.04 1.49 1.33 1xrsA1 ILE 450 HG13 -0.16 -0.15 0.03 -0.04 1.21 0.89 1xrsA1 ILE 450 HG23 -0.90 0.04 -0.14 -0.04 0.93 -0.11 1xrsA1 ILE 450 HD13 -0.18 0.02 0.01 -0.04 0.88 0.68 1xrsA1 GLN 451 H -0.04 0.13 -0.10 -0.55 8.47 7.92 1xrsA1 GLN 451 HA -0.05 0.01 0.37 -0.75 4.36 3.95 1xrsA1 GLN 451 HB2 0.02 -0.03 0.06 -0.04 2.15 2.16 1xrsA1 GLN 451 HB3 0.01 0.16 0.07 -0.04 2.02 2.21 1xrsA1 GLN 451 HG2 0.07 -0.06 0.09 -0.04 2.40 2.45 1xrsA1 GLN 451 HG3 0.08 -0.11 -0.01 -0.04 2.39 2.31 1xrsA1 GLN 451 HE21 0.07 -0.10 -0.12 -0.04 6.97 6.77 1xrsA1 GLN 451 HE22 0.15 0.15 -0.00 -0.04 7.69 7.95 1xrsA1 LYS 452 H 0.01 0.58 -0.28 -0.55 8.42 8.18 1xrsA1 LYS 452 HA 0.03 0.04 0.43 -0.75 4.32 4.07 1xrsA1 LYS 452 HB2 0.04 -0.01 -0.14 -0.04 1.87 1.71 1xrsA1 LYS 452 HB3 0.04 -0.05 -0.08 -0.04 1.79 1.66 1xrsA1 LYS 452 HG2 0.02 -0.02 -0.18 -0.04 1.46 1.24 1xrsA1 LYS 452 HG3 0.02 0.09 -0.24 -0.04 1.46 1.29 1xrsA1 LYS 452 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 1xrsA1 LYS 452 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.62 1xrsA1 LYS 452 HE2 0.02 0.07 0.02 -0.04 2.99 3.05 1xrsA1 LYS 452 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1xrsA1 ARG 453 H 0.06 0.83 -0.09 -0.55 8.46 8.71 1xrsA1 ARG 453 HA 0.07 -0.03 0.41 -0.75 4.34 4.04 1xrsA1 ARG 453 HB2 0.30 -0.02 0.12 -0.04 1.90 2.25 1xrsA1 ARG 453 HB3 0.10 0.15 0.22 -0.04 1.80 2.23 1xrsA1 ARG 453 HG2 0.30 -0.04 0.04 -0.04 1.67 1.93 1xrsA1 ARG 453 HG3 0.08 -0.02 -0.26 -0.04 1.67 1.43 1xrsA1 ARG 453 HD2 0.01 -0.06 0.12 -0.04 3.22 3.25 1xrsA1 ARG 453 HD3 -0.11 -0.00 0.04 -0.04 3.22 3.10 1xrsA1 ALA 454 H 0.01 0.55 -0.08 -0.55 8.40 8.33 1xrsA1 ALA 454 HA 0.01 -0.04 0.35 -0.75 4.34 3.91 1xrsA1 ALA 454 HB3 -0.04 0.06 0.06 -0.04 1.41 1.44 1xrsA1 GLY 455 H 0.02 0.56 -0.18 -0.55 8.43 8.27 1xrsA1 GLY 455 HA2 -0.03 -0.04 0.40 -0.51 4.01 3.83 1xrsA1 GLY 455 HA3 0.00 0.12 0.32 -0.51 4.01 3.94 1xrsA1 PHE 456 H 0.17 0.50 -0.34 -0.55 8.34 8.12 1xrsA1 PHE 456 HA -0.04 0.03 0.51 -0.75 4.62 4.37 1xrsA1 PHE 456 HB2 -0.03 0.04 0.10 -0.04 3.15 3.23 1xrsA1 PHE 456 HB3 -0.05 0.19 0.22 -0.04 3.06 3.38 1xrsA1 PHE 456 HD2 -0.09 0.02 -0.06 -0.04 7.28 7.11 1xrsA1 PHE 456 HE2 -0.11 -0.00 -0.02 -0.04 7.38 7.20 1xrsA1 PHE 456 HZ -0.09 0.00 -0.01 -0.04 7.32 7.18 1xrsA1 VAL 457 H 0.11 0.54 -0.00 -0.55 8.24 8.34 1xrsA1 VAL 457 HA -0.08 -0.03 0.39 -0.75 4.13 3.66 1xrsA1 VAL 457 HB 0.02 0.17 0.17 -0.04 2.12 2.44 1xrsA1 VAL 457 HG13 0.02 -0.04 -0.22 -0.04 0.97 0.69 1xrsA1 VAL 457 HG23 0.05 0.04 0.02 -0.04 0.95 1.03 1xrsA1 LEU 458 H -0.03 0.68 -0.07 -0.55 8.37 8.41 1xrsA1 LEU 458 HA 0.03 -0.00 0.37 -0.75 4.35 3.99 1xrsA1 LEU 458 HB2 -0.03 0.04 0.05 -0.04 1.64 1.66 1xrsA1 LEU 458 HB3 -0.05 0.07 0.12 -0.04 1.64 1.74 1xrsA1 LEU 458 HG -0.04 0.00 -0.35 -0.04 1.64 1.22 1xrsA1 LEU 458 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 1xrsA1 LEU 458 HD23 -0.09 -0.02 -0.08 -0.04 0.89 0.66 1xrsA1 GLU 459 H -0.11 0.63 -0.17 -0.55 8.60 8.41 1xrsA1 GLU 459 HA -0.08 -0.00 0.46 -0.75 4.29 3.91 1xrsA1 GLU 459 HB2 -0.20 0.09 0.20 -0.04 2.09 2.14 1xrsA1 GLU 459 HB3 -0.13 -0.06 0.06 -0.04 1.99 1.82 1xrsA1 GLU 459 HG2 -0.06 -0.10 0.08 -0.04 2.34 2.23 1xrsA1 GLU 459 HG3 -0.05 0.37 0.18 -0.04 2.34 2.80 1xrsA1 LYS 460 H -0.32 0.60 -0.28 -0.55 8.42 7.87 1xrsA1 LYS 460 HA -0.27 0.04 0.51 -0.75 4.32 3.84 1xrsA1 LYS 460 HB2 -0.50 0.22 0.23 -0.04 1.87 1.79 1xrsA1 LYS 460 HB3 -0.40 -0.12 -0.03 -0.04 1.79 1.20 1xrsA1 LYS 460 HG2 -0.46 -0.04 0.06 -0.04 1.46 0.98 1xrsA1 LYS 460 HG3 -0.94 0.05 0.04 -0.04 1.46 0.56 1xrsA1 LYS 460 HD2 -0.88 0.01 -0.02 -0.04 1.69 0.76 1xrsA1 LYS 460 HD3 -0.58 -0.08 0.00 -0.04 1.68 0.98 1xrsA1 LYS 460 HE2 -0.19 0.01 0.01 -0.04 2.99 2.78 1xrsA1 LYS 460 HE3 -0.08 -0.00 0.02 -0.04 2.99 2.89 1xrsA1 ALA 461 H -0.03 0.58 -0.03 -0.55 8.40 8.37 1xrsA1 ALA 461 HA 0.13 0.02 0.50 -0.75 4.34 4.22 1xrsA1 ALA 461 HB3 0.16 0.01 0.08 -0.04 1.41 1.62 1xrsA1 ASN 462 H -0.02 0.51 -0.25 -0.55 8.53 8.23 1xrsA1 ASN 462 HA -0.05 0.01 0.40 -0.75 4.76 4.37 1xrsA1 ASN 462 HB2 -0.05 0.05 0.10 -0.04 2.88 2.94 1xrsA1 ASN 462 HB3 -0.06 0.15 0.14 -0.04 2.79 2.98 1xrsA1 ASN 462 HD21 -0.05 -0.01 -0.10 -0.04 7.03 6.83 1xrsA1 ASN 462 HD22 -0.05 0.05 -0.12 -0.04 7.74 7.57 1xrsA1 GLU 463 H -0.07 0.42 -0.20 -0.55 8.60 8.21 1xrsA1 GLU 463 HA -0.05 0.02 0.39 -0.75 4.29 3.91 1xrsA1 GLU 463 HB2 -0.10 0.13 0.18 -0.04 2.09 2.26 1xrsA1 GLU 463 HB3 -0.10 0.12 0.17 -0.04 1.99 2.14 1xrsA1 GLU 463 HG2 -0.06 -0.02 -0.07 -0.04 2.34 2.15 1xrsA1 GLU 463 HG3 -0.05 -0.02 0.06 -0.04 2.34 2.28 1xrsA1 LEU 464 H -0.00 0.47 -0.24 -0.55 8.37 8.06 1xrsA1 LEU 464 HA 0.03 0.05 0.47 -0.75 4.35 4.14 1xrsA1 LEU 464 HB2 0.12 0.02 0.12 -0.04 1.64 1.86 1xrsA1 LEU 464 HB3 0.12 0.12 0.21 -0.04 1.64 2.04 1xrsA1 LEU 464 HG 0.19 -0.03 -0.24 -0.04 1.64 1.51 1xrsA1 LEU 464 HD13 0.13 -0.01 0.04 -0.04 0.93 1.05 1xrsA1 LEU 464 HD23 0.16 -0.01 -0.02 -0.04 0.89 0.97 1xrsA1 LEU 465 H 0.04 0.64 -0.05 -0.55 8.37 8.45 1xrsA1 LEU 465 HA 0.03 -0.04 0.39 -0.75 4.35 3.98 1xrsA1 LEU 465 HB2 -0.04 0.15 0.11 -0.04 1.64 1.82 1xrsA1 LEU 465 HB3 -0.04 -0.06 -0.00 -0.04 1.64 1.49 1xrsA1 LEU 465 HG 0.10 0.03 0.11 -0.04 1.64 1.84 1xrsA1 LEU 465 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.81 1xrsA1 LEU 465 HD23 0.07 -0.01 -0.00 -0.04 0.89 0.91 1xrsA1 GLU 466 H -0.02 0.38 -0.51 -0.55 8.60 7.91 1xrsA1 GLU 466 HA -0.03 0.05 0.55 -0.75 4.29 4.10 1xrsA1 GLU 466 HB2 -0.04 0.02 0.08 -0.04 2.09 2.12 1xrsA1 GLU 466 HB3 -0.03 0.20 0.15 -0.04 1.99 2.28 1xrsA1 GLU 466 HG2 -0.02 -0.00 -0.30 -0.04 2.34 1.98 1xrsA1 GLU 466 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.26 1xrsA1 GLU 467 H 0.00 0.41 -0.10 -0.55 8.60 8.37 1xrsA1 GLU 467 HA -0.00 0.08 0.57 -0.75 4.29 4.17 1xrsA1 GLU 467 HB2 0.00 0.04 0.14 -0.04 2.09 2.23 1xrsA1 GLU 467 HB3 0.02 0.11 0.15 -0.04 1.99 2.23 1xrsA1 GLU 467 HG2 0.02 -0.04 -0.14 -0.04 2.34 2.14 1xrsA1 GLU 467 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 1xrsA1 ILE 468 H 0.02 0.57 0.00 -0.55 8.25 8.29 1xrsA1 ILE 468 HA 0.01 0.02 0.33 -0.75 4.18 3.80 1xrsA1 ILE 468 HB 0.01 0.06 0.10 -0.04 1.89 2.01 1xrsA1 ILE 468 HG12 0.05 -0.06 -0.07 -0.04 1.49 1.37 1xrsA1 ILE 468 HG13 0.08 0.16 -0.02 -0.04 1.21 1.39 1xrsA1 ILE 468 HG23 -0.04 -0.02 -0.18 -0.04 0.93 0.65 1xrsA1 ILE 468 HD13 0.13 -0.03 -0.14 -0.04 0.88 0.81 1xrsA1 GLU 469 H -0.02 0.43 -0.51 -0.55 8.60 7.96 1xrsA1 GLU 469 HA -0.04 -0.04 0.44 -0.75 4.29 3.89 1xrsA1 GLU 469 HB2 -0.04 0.17 0.18 -0.04 2.09 2.36 1xrsA1 GLU 469 HB3 -0.03 0.11 0.08 -0.04 1.99 2.11 1xrsA1 GLU 469 HG2 -0.05 -0.08 0.10 -0.04 2.34 2.27 1xrsA1 GLU 469 HG3 -0.05 0.01 0.15 -0.04 2.34 2.41 1xrsA1 GLN 470 H -0.01 0.26 -0.40 -0.55 8.47 7.77 1xrsA1 GLN 470 HA -0.02 0.04 0.46 -0.75 4.36 4.09 1xrsA1 GLN 470 HB2 -0.01 0.12 0.22 -0.04 2.15 2.44 1xrsA1 GLN 470 HB3 -0.01 -0.06 -0.05 -0.04 2.02 1.87 1xrsA1 GLN 470 HG2 -0.01 0.24 0.10 -0.04 2.40 2.69 1xrsA1 GLN 470 HG3 -0.01 -0.08 0.03 -0.04 2.39 2.29 1xrsA1 GLN 470 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 1xrsA1 GLN 470 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.64 1xrsA1 LEU 471 H -0.01 0.30 -0.28 -0.55 8.37 7.83 1xrsA1 LEU 471 HA -0.00 0.14 0.78 -0.75 4.35 4.51 1xrsA1 LEU 471 HB2 0.00 0.10 0.00 -0.04 1.64 1.70 1xrsA1 LEU 471 HB3 0.01 -0.15 -0.03 -0.04 1.64 1.42 1xrsA1 LEU 471 HG 0.00 0.05 -0.10 -0.04 1.64 1.55 1xrsA1 LEU 471 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 1xrsA1 LEU 471 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 1xrsA1 GLY 472 H -0.03 0.24 -0.19 -0.55 8.43 7.91 1xrsA1 GLY 472 HA2 -0.06 0.06 0.38 -0.51 4.01 3.87 1xrsA1 GLY 472 HA3 -0.07 0.09 0.65 -0.51 4.01 4.18 1xrsA1 LEU 473 H -0.12 0.20 0.14 -0.55 8.37 8.05 1xrsA1 LEU 473 HA -0.03 0.09 0.42 -0.75 4.35 4.07 1xrsA1 LEU 473 HB2 -0.02 0.09 0.11 -0.04 1.64 1.78 1xrsA1 LEU 473 HB3 -0.18 -0.01 0.15 -0.04 1.64 1.55 1xrsA1 LEU 473 HG 0.07 -0.03 -0.21 -0.04 1.64 1.43 1xrsA1 LEU 473 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.80 1xrsA1 LEU 473 HD23 0.06 0.01 -0.06 -0.04 0.89 0.87 1xrsA1 PHE 474 H -0.22 0.16 -0.06 -0.55 8.34 7.67 1xrsA1 PHE 474 HA -0.08 0.04 0.33 -0.75 4.62 4.15 1xrsA1 PHE 474 HB2 -0.10 0.05 0.07 -0.04 3.15 3.14 1xrsA1 PHE 474 HB3 -0.10 0.01 -0.01 -0.04 3.06 2.91 1xrsA1 PHE 474 HD2 -0.19 -0.00 -0.06 -0.04 7.28 6.99 1xrsA1 PHE 474 HE2 -0.78 0.05 -0.08 -0.04 7.38 6.53 1xrsA1 PHE 474 HZ -0.79 0.05 -0.07 -0.04 7.32 6.47 1xrsA1 ASP 475 H 0.07 0.25 -0.25 -0.55 8.40 7.93 1xrsA1 ASP 475 HA 0.05 0.01 0.48 -0.75 4.63 4.42 1xrsA1 ASP 475 HB2 0.02 0.39 0.05 -0.04 2.71 3.13 1xrsA1 ASP 475 HB3 0.02 -0.03 -0.06 -0.04 2.70 2.59 1xrsA1 THR 476 H 0.03 0.42 -0.38 -0.55 8.28 7.80 1xrsA1 THR 476 HA 0.03 0.03 0.39 -0.75 4.39 4.09 1xrsA1 THR 476 HB 0.01 0.16 0.19 -0.04 4.32 4.65 1xrsA1 THR 476 HG23 0.06 -0.04 -0.19 -0.04 1.22 1.01 1xrsA1 LEU 477 H 0.05 0.55 -0.06 -0.55 8.37 8.36 1xrsA1 LEU 477 HA 0.05 0.05 0.43 -0.75 4.35 4.12 1xrsA1 LEU 477 HB2 0.03 0.09 0.09 -0.04 1.64 1.80 1xrsA1 LEU 477 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 1xrsA1 LEU 477 HG 0.03 0.13 0.05 -0.04 1.64 1.80 1xrsA1 LEU 477 HD13 0.04 -0.04 -0.09 -0.04 0.93 0.81 1xrsA1 LEU 477 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1xrsA1 GLU 478 H 0.03 0.44 -0.20 -0.55 8.60 8.32 1xrsA1 GLU 478 HA -0.01 0.20 0.49 -0.75 4.29 4.22 1xrsA1 GLU 478 HB2 0.02 0.10 0.21 -0.04 2.09 2.38 1xrsA1 GLU 478 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.93 1xrsA1 GLU 478 HG2 -0.04 0.04 0.21 -0.04 2.34 2.52 1xrsA1 GLU 478 HG3 -0.01 0.05 0.06 -0.04 2.34 2.40 1xrsA1 LYS 479 H 0.02 0.43 -0.34 -0.55 8.42 7.98 1xrsA1 LYS 479 HA 0.01 0.27 1.15 -0.75 4.32 4.99 1xrsA1 LYS 479 HB2 0.01 -0.04 0.16 -0.04 1.87 1.96 1xrsA1 LYS 479 HB3 0.01 -0.02 -0.04 -0.04 1.79 1.70 1xrsA1 LYS 479 HG2 0.02 0.36 0.12 -0.04 1.46 1.91 1xrsA1 LYS 479 HG3 0.03 -0.12 0.02 -0.04 1.46 1.34 1xrsA1 LYS 479 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1xrsA1 LYS 479 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 1xrsA1 LYS 479 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 1xrsA1 LYS 479 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1xrsA1 GLY 480 H 0.02 0.33 -0.17 -0.55 8.43 8.07 1xrsA1 GLY 480 HA2 0.03 0.48 -0.02 -0.51 4.01 3.99 1xrsA1 GLY 480 HA3 0.01 0.01 -0.00 -0.51 4.01 3.52 1xrsA1 ILE 481 H 0.05 0.27 -0.43 -0.55 8.25 7.59 1xrsA1 ILE 481 HA 0.04 0.07 0.35 -0.75 4.18 3.88 1xrsA1 ILE 481 HB 0.06 0.07 0.05 -0.04 1.89 2.04 1xrsA1 ILE 481 HG12 0.03 -0.03 0.02 -0.04 1.49 1.47 1xrsA1 ILE 481 HG13 0.03 0.10 -0.06 -0.04 1.21 1.24 1xrsA1 ILE 481 HG23 0.08 -0.03 -0.17 -0.04 0.93 0.78 1xrsA1 ILE 481 HD13 0.02 -0.00 -0.04 -0.04 0.88 0.82 1xrsA1 PHE 482 H 0.16 0.21 -0.51 -0.55 8.34 7.65 1xrsA1 PHE 482 HA -0.04 0.16 1.02 -0.75 4.62 5.01 1xrsA1 PHE 482 HB2 -0.01 0.03 -0.18 -0.04 3.15 2.95 1xrsA1 PHE 482 HB3 -0.01 0.01 -0.03 -0.04 3.06 2.98 1xrsA1 PHE 482 HD2 -0.03 0.04 -0.22 -0.04 7.28 7.02 1xrsA1 PHE 482 HE2 -0.05 -0.02 -0.09 -0.04 7.38 7.18 1xrsA1 PHE 482 HZ -0.23 -0.05 -0.05 -0.04 7.32 6.95 1xrsA1 GLY 483 H -0.61 0.17 0.10 -0.55 8.43 7.53 1xrsA1 GLY 483 HA2 -0.41 -0.00 0.30 -0.51 4.01 3.38 1xrsA1 GLY 483 HA3 -0.16 0.11 0.48 -0.51 4.01 3.93 1xrsA1 GLY 484 H -0.08 0.16 -0.38 -0.55 8.43 7.58 1xrsA1 GLY 484 HA2 -0.03 0.11 0.24 -0.51 4.01 3.82 1xrsA1 GLY 484 HA3 -0.03 -0.00 0.37 -0.51 4.01 3.83 1xrsA1 VAL 485 H -0.02 0.16 -0.61 -0.55 8.24 7.22 1xrsA1 VAL 485 HA -0.04 0.16 0.97 -0.75 4.13 4.46 1xrsA1 VAL 485 HB -0.09 -0.07 0.01 -0.04 2.12 1.93 1xrsA1 VAL 485 HG13 -0.11 0.02 -0.16 -0.04 0.97 0.68 1xrsA1 VAL 485 HG23 -0.15 0.07 -0.13 -0.04 0.95 0.69 1xrsA1 LYS 486 H -0.03 0.17 0.11 -0.55 8.42 8.12 1xrsA1 LYS 486 HA -0.00 0.13 0.72 -0.75 4.32 4.42 1xrsA1 LYS 486 HB2 -0.02 -0.06 0.07 -0.04 1.87 1.82 1xrsA1 LYS 486 HB3 -0.01 0.09 -0.11 -0.04 1.79 1.71 1xrsA1 LYS 486 HG2 0.00 -0.04 -0.74 -0.04 1.46 0.64 1xrsA1 LYS 486 HG3 -0.01 -0.02 -0.19 -0.04 1.46 1.21 1xrsA1 LYS 486 HD2 -0.00 0.20 -0.01 -0.04 1.69 1.84 1xrsA1 LYS 486 HD3 0.00 0.04 -0.13 -0.04 1.68 1.55 1xrsA1 LYS 486 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.85 1xrsA1 LYS 486 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.89 1xrsA1 ARG 487 H -0.02 0.79 0.20 -0.55 8.46 8.88 1xrsA1 ARG 487 HA -0.04 0.15 0.74 -0.75 4.34 4.43 1xrsA1 ARG 487 HB2 -0.05 -0.09 -0.13 -0.04 1.90 1.58 1xrsA1 ARG 487 HB3 -0.06 -0.03 -0.09 -0.04 1.80 1.58 1xrsA1 ARG 487 HG2 -0.05 0.12 -1.16 -0.04 1.67 0.53 1xrsA1 ARG 487 HG3 -0.05 -0.05 -0.35 -0.04 1.67 1.18 1xrsA1 ARG 487 HD2 -0.10 0.08 -0.03 -0.04 3.22 3.13 1xrsA1 ARG 487 HD3 -0.07 -0.06 -0.05 -0.04 3.22 2.99 1xrsA1 PRO 488 HA -0.05 0.07 0.54 -0.51 4.44 4.49 1xrsA1 PRO 488 HB2 -0.05 -0.06 -0.02 -0.04 2.28 2.11 1xrsA1 PRO 488 HB3 -0.04 0.13 0.09 -0.04 2.02 2.16 1xrsA1 PRO 488 HG2 -0.06 -0.14 0.12 -0.04 2.03 1.91 1xrsA1 PRO 488 HG3 -0.04 0.08 0.12 -0.04 2.03 2.15 1xrsA1 PRO 488 HD2 -0.05 0.15 0.20 -0.04 3.68 3.93 1xrsA1 PRO 488 HD3 -0.04 0.23 0.11 -0.04 3.65 3.92 1xrsA1 LYS 489 H -0.07 0.23 0.20 -0.55 8.42 8.22 1xrsA1 LYS 489 HA -0.26 0.02 0.34 -0.75 4.32 3.67 1xrsA1 LYS 489 HB2 -0.08 0.06 0.15 -0.04 1.87 1.96 1xrsA1 LYS 489 HB3 -0.09 0.03 0.02 -0.04 1.79 1.71 1xrsA1 LYS 489 HG2 -0.40 -0.06 0.08 -0.04 1.46 1.03 1xrsA1 LYS 489 HG3 -0.05 0.03 -0.01 -0.04 1.46 1.39 1xrsA1 LYS 489 HD2 -0.09 0.03 -0.11 -0.04 1.69 1.48 1xrsA1 LYS 489 HD3 -0.30 -0.05 -0.01 -0.04 1.68 1.29 1xrsA1 LYS 489 HE2 -0.10 -0.05 0.00 -0.04 2.99 2.80 1xrsA1 LYS 489 HE3 0.05 0.03 -0.02 -0.04 2.99 3.01 1xrsA1 ASP 490 H -0.08 0.02 -0.46 -0.55 8.40 7.33 1xrsA1 ASP 490 HA -0.10 0.18 0.90 -0.75 4.63 4.86 1xrsA1 ASP 490 HB2 -0.04 0.03 0.17 -0.04 2.71 2.82 1xrsA1 ASP 490 HB3 -0.05 -0.00 -0.06 -0.04 2.70 2.54 1xrsA1 GLY 491 H -0.08 0.64 -0.21 -0.55 8.43 8.22 1xrsA1 GLY 491 HA2 -0.04 0.21 0.88 -0.51 4.01 4.55 1xrsA1 GLY 491 HA3 -0.05 -0.04 0.38 -0.51 4.01 3.79 1xrsA1 GLY 492 H -0.04 0.08 0.13 -0.55 8.43 8.06 1xrsA1 GLY 492 HA2 -0.04 0.13 0.39 -0.51 4.01 3.99 1xrsA1 GLY 492 HA3 -0.05 0.03 0.18 -0.51 4.01 3.66 1xrsA1 LYS 493 H -0.03 0.82 0.53 -0.55 8.42 9.18 1xrsA1 LYS 493 HA -0.01 0.06 0.70 -0.75 4.32 4.31 1xrsA1 LYS 493 HB2 -0.01 0.13 0.24 -0.04 1.87 2.19 1xrsA1 LYS 493 HB3 0.00 -0.00 0.11 -0.04 1.79 1.86 1xrsA1 LYS 493 HG2 0.00 -0.03 0.07 -0.04 1.46 1.46 1xrsA1 LYS 493 HG3 -0.01 -0.06 -0.00 -0.04 1.46 1.35 1xrsA1 LYS 493 HD2 0.01 0.00 0.05 -0.04 1.69 1.70 1xrsA1 LYS 493 HD3 0.00 -0.03 0.03 -0.04 1.68 1.63 1xrsA1 LYS 493 HE2 -0.02 0.09 0.16 -0.04 2.99 3.17 1xrsA1 LYS 493 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.97 1xrsA1 GLY 494 H 0.00 0.17 0.20 -0.55 8.43 8.26 1xrsA1 GLY 494 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 1xrsA1 GLY 494 HA3 0.01 0.16 0.51 -0.51 4.01 4.17 1xrsA1 LEU 495 H -0.02 0.31 -0.15 -0.55 8.37 7.97 1xrsA1 LEU 495 HA -0.02 0.01 0.38 -0.75 4.35 3.98 1xrsA1 LEU 495 HB2 -0.04 0.10 0.01 -0.04 1.64 1.67 1xrsA1 LEU 495 HB3 -0.02 0.04 0.06 -0.04 1.64 1.68 1xrsA1 LEU 495 HG -0.01 0.02 -0.15 -0.04 1.64 1.46 1xrsA1 LEU 495 HD13 -0.03 -0.03 0.11 -0.04 0.93 0.95 1xrsA1 LEU 495 HD23 -0.04 0.03 0.04 -0.04 0.89 0.89 1xrsA1 ASN 496 H 0.00 0.05 -0.18 -0.55 8.53 7.85 1xrsA1 ASN 496 HA 0.01 0.16 0.41 -0.75 4.76 4.59 1xrsA1 ASN 496 HB2 0.01 0.05 0.12 -0.04 2.88 3.02 1xrsA1 ASN 496 HB3 0.01 0.05 0.10 -0.04 2.79 2.91 1xrsA1 ASN 496 HD21 0.02 -0.04 -0.03 -0.04 7.03 6.93 1xrsA1 ASN 496 HD22 0.02 0.06 -0.17 -0.04 7.74 7.61 1xrsA1 GLY 497 H 0.01 0.46 -0.81 -0.55 8.43 7.55 1xrsA1 GLY 497 HA2 0.02 0.21 0.88 -0.51 4.01 4.62 1xrsA1 GLY 497 HA3 0.03 -0.06 0.34 -0.51 4.01 3.81 1xrsA1 VAL 498 H 0.02 0.48 -0.06 -0.55 8.24 8.13 1xrsA1 VAL 498 HA 0.02 0.05 0.91 -0.75 4.13 4.35 1xrsA1 VAL 498 HB 0.01 0.25 0.26 -0.04 2.12 2.60 1xrsA1 VAL 498 HG13 -0.01 -0.00 -0.24 -0.04 0.97 0.67 1xrsA1 VAL 498 HG23 0.02 -0.03 -0.05 -0.04 0.95 0.85 1xrsA1 VAL 499 H 0.02 0.57 0.32 -0.55 8.24 8.61 1xrsA1 VAL 499 HA 0.06 0.25 1.10 -0.75 4.13 4.77 1xrsA1 VAL 499 HB 0.03 -0.03 -0.26 -0.04 2.12 1.81 1xrsA1 VAL 499 HG13 0.01 -0.04 -0.30 -0.04 0.97 0.61 1xrsA1 VAL 499 HG23 0.02 0.06 0.01 -0.04 0.95 1.00 1xrsA1 SER 500 H 0.06 0.10 0.15 -0.55 8.46 8.22 1xrsA1 SER 500 HA -0.24 0.17 0.81 -0.75 4.49 4.47 1xrsA1 SER 500 HB2 -0.33 0.17 0.17 -0.04 3.95 3.92 1xrsA1 SER 500 HB3 -0.02 -0.06 0.14 -0.04 3.93 3.95 1xrsA1 LYS 501 H -0.33 0.54 0.22 -0.55 8.42 8.29 1xrsA1 LYS 501 HA -0.12 0.03 0.55 -0.75 4.32 4.03 1xrsA1 LYS 501 HB2 -0.19 0.04 -0.02 -0.04 1.87 1.66 1xrsA1 LYS 501 HB3 -0.06 0.08 -0.06 -0.04 1.79 1.71 1xrsA1 LYS 501 HG2 -0.96 -0.08 -0.15 -0.04 1.46 0.23 1xrsA1 LYS 501 HG3 -0.40 -0.12 -0.33 -0.04 1.46 0.56 1xrsA1 LYS 501 HD2 -0.18 0.11 -0.03 -0.04 1.69 1.55 1xrsA1 LYS 501 HD3 -0.24 -0.10 -0.09 -0.04 1.68 1.21 1xrsA1 LYS 501 HE2 -0.59 -0.22 -0.09 -0.04 2.99 2.05 1xrsA1 LYS 501 HE3 -0.30 0.31 -0.08 -0.04 2.99 2.88 1xrsA1 ASP 502 H 0.07 0.51 0.29 -0.55 8.40 8.73 1xrsA1 ASP 502 HA -0.01 0.20 0.88 -0.75 4.63 4.96 1xrsA1 ASP 502 HB2 0.02 0.00 0.11 -0.04 2.71 2.80 1xrsA1 ASP 502 HB3 0.03 0.01 0.02 -0.04 2.70 2.72 1xrsA1 GLU 503 H 0.01 0.14 0.15 -0.55 8.60 8.35 1xrsA1 GLU 503 HA 0.02 0.10 0.34 -0.75 4.29 4.00 1xrsA1 GLU 503 HB2 0.00 0.01 -0.03 -0.04 2.09 2.03 1xrsA1 GLU 503 HB3 0.00 0.03 0.12 -0.04 1.99 2.11 1xrsA1 GLU 503 HG2 -0.00 0.03 0.07 -0.04 2.34 2.39 1xrsA1 GLU 503 HG3 -0.00 0.03 0.15 -0.04 2.34 2.48 1xrsA1 ASN 504 H 0.03 -0.01 -0.48 -0.55 8.53 7.52 1xrsA1 ASN 504 HA -0.00 0.30 1.11 -0.75 4.76 5.41 1xrsA1 ASN 504 HB2 -0.02 -0.04 0.04 -0.04 2.88 2.82 1xrsA1 ASN 504 HB3 -0.05 -0.02 0.18 -0.04 2.79 2.85 1xrsA1 ASN 504 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.93 1xrsA1 ASN 504 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 1xrsA1 TYR 505 H 0.13 0.62 -0.02 -0.55 8.29 8.47 1xrsA1 TYR 505 HA 0.01 0.21 0.55 -0.75 4.56 4.58 1xrsA1 TYR 505 HB2 -0.02 0.12 0.25 -0.04 3.06 3.36 1xrsA1 TYR 505 HB3 -0.01 -0.02 0.01 -0.04 2.98 2.92 1xrsA1 TYR 505 HD2 -0.02 0.07 -0.40 -0.04 7.15 6.76 1xrsA1 TYR 505 HE2 -0.07 -0.11 -0.14 -0.04 6.85 6.49 1xrsA1 TYR 506 H -1.29 0.26 0.18 -0.55 8.29 6.89 1xrsA1 TYR 506 HA -0.25 0.08 0.55 -0.75 4.56 4.19 1xrsA1 TYR 506 HB2 -0.21 0.26 -0.23 -0.04 3.06 2.84 1xrsA1 TYR 506 HB3 -0.28 -0.08 0.05 -0.04 2.98 2.63 1xrsA1 TYR 506 HD2 -0.16 0.02 -0.03 -0.04 7.15 6.94 1xrsA1 TYR 506 HE2 -0.15 0.00 -0.04 -0.04 6.85 6.63 1xrsA1 ASN 507 H -0.41 0.27 0.05 -0.55 8.53 7.89 1xrsA1 ASN 507 HA -0.35 0.18 0.94 -0.75 4.76 4.78 1xrsA1 ASN 507 HB2 -0.01 0.07 0.04 -0.04 2.88 2.94 1xrsA1 ASN 507 HB3 -0.17 -0.01 0.21 -0.04 2.79 2.78 1xrsA1 ASN 507 HD21 -0.61 0.04 -0.02 -0.04 7.03 6.39 1xrsA1 ASN 507 HD22 -0.43 0.04 -0.01 -0.04 7.74 7.30 1xrsA1 PRO 508 HA -0.67 0.12 0.37 -0.51 4.44 3.75 1xrsA1 PRO 508 HB2 -0.34 0.08 -0.05 -0.04 2.28 1.93 1xrsA1 PRO 508 HB3 -0.14 0.04 -0.05 -0.04 2.02 1.83 1xrsA1 PRO 508 HG2 -0.96 0.05 -0.05 -0.04 2.03 1.03 1xrsA1 PRO 508 HG3 -0.38 0.09 -0.07 -0.04 2.03 1.63 1xrsA1 PRO 508 HD2 -0.24 0.02 0.18 -0.04 3.68 3.60 1xrsA1 PRO 508 HD3 -0.38 0.22 0.09 -0.04 3.65 3.53 1xrsA1 PHE 509 H -0.17 0.03 -0.43 -0.55 8.34 7.22 1xrsA1 PHE 509 HA -0.06 0.16 0.36 -0.75 4.62 4.32 1xrsA1 PHE 509 HB2 0.10 -0.07 0.00 -0.04 3.15 3.13 1xrsA1 PHE 509 HB3 0.15 0.10 -0.04 -0.04 3.06 3.23 1xrsA1 PHE 509 HD2 0.01 -0.02 -0.01 -0.04 7.28 7.22 1xrsA1 PHE 509 HE2 0.02 0.11 -0.01 -0.04 7.38 7.46 1xrsA1 PHE 509 HZ 0.02 0.15 -0.22 -0.04 7.32 7.23 1xrsA1 VAL 510 H -0.05 0.25 -0.23 -0.55 8.24 7.65 1xrsA1 VAL 510 HA 0.12 0.13 0.45 -0.75 4.13 4.07 1xrsA1 VAL 510 HB -0.07 0.07 0.17 -0.04 2.12 2.25 1xrsA1 VAL 510 HG13 0.03 0.02 -0.10 -0.04 0.97 0.88 1xrsA1 VAL 510 HG23 -0.09 -0.01 0.03 -0.04 0.95 0.84 1xrsA1 GLU 511 H -0.07 0.20 -0.06 -0.55 8.60 8.13 1xrsA1 GLU 511 HA 0.01 -0.07 0.42 -0.75 4.29 3.89 1xrsA1 GLU 511 HB2 0.01 0.07 0.01 -0.04 2.09 2.14 1xrsA1 GLU 511 HB3 0.01 -0.04 0.08 -0.04 1.99 2.01 1xrsA1 GLU 511 HG2 -0.09 -0.06 0.08 -0.04 2.34 2.24 1xrsA1 GLU 511 HG3 -0.06 0.19 0.04 -0.04 2.34 2.46 1xrsA1 LEU 512 H -0.06 0.15 -0.43 -0.55 8.37 7.49 1xrsA1 LEU 512 HA -0.05 0.10 0.48 -0.75 4.35 4.13 1xrsA1 LEU 512 HB2 -0.06 -0.04 0.05 -0.04 1.64 1.54 1xrsA1 LEU 512 HB3 -0.12 0.03 -0.08 -0.04 1.64 1.43 1xrsA1 LEU 512 HG -0.14 0.05 -0.03 -0.04 1.64 1.48 1xrsA1 LEU 512 HD13 -0.06 -0.00 -0.16 -0.04 0.93 0.67 1xrsA1 LEU 512 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 1xrsA1 MET 513 H -0.06 0.32 -0.16 -0.55 8.47 8.03 1xrsA1 MET 513 HA -0.59 0.16 0.65 -0.75 4.52 3.99 1xrsA1 MET 513 HB2 0.02 -0.05 0.07 -0.04 2.15 2.15 1xrsA1 MET 513 HB3 -0.04 0.06 -0.05 -0.04 2.03 1.96 1xrsA1 MET 513 HG2 -0.87 0.05 -0.05 -0.04 2.63 1.71 1xrsA1 MET 513 HG3 -0.17 -0.06 -0.03 -0.04 2.56 2.26 1xrsA1 MET 513 HE3 -0.01 0.00 -0.05 -0.04 2.10 2.00 1xrsA1 LEU 514 H 0.03 0.69 0.12 -0.55 8.37 8.67 1xrsA1 LEU 514 HA 0.10 0.23 0.69 -0.75 4.35 4.61 1xrsA1 LEU 514 HB2 0.08 -0.03 0.17 -0.04 1.64 1.83 1xrsA1 LEU 514 HB3 0.06 -0.38 0.18 -0.04 1.64 1.46 1xrsA1 LEU 514 HG 0.10 0.01 -0.03 -0.04 1.64 1.67 1xrsA1 LEU 514 HD13 0.06 -0.06 -0.01 -0.04 0.93 0.89 1xrsA1 LEU 514 HD23 0.08 0.06 -0.20 -0.04 0.89 0.78 1xrsA1 ASN 515 H 0.04 -0.01 0.07 -0.55 8.53 8.09 1xrsA1 ASN 515 HA 0.03 -0.14 0.30 -0.75 4.76 4.20 1xrsA1 ASN 515 HB2 0.03 0.29 -0.20 -0.04 2.88 2.96 1xrsA1 ASN 515 HB3 0.05 0.22 0.22 -0.04 2.79 3.24 1xrsA1 ASN 515 HD21 0.03 -0.11 0.05 -0.04 7.03 6.95 1xrsA1 ASN 515 HD22 0.04 0.08 0.07 -0.04 7.74 7.89 1xrsA1 LYS 516 H 0.05 -0.08 -0.22 -0.55 8.42 7.62 1xrsA1 LYS 516 HA 0.04 0.02 0.08 -0.75 4.32 3.71 1xrsA1 LYS 516 HB2 0.03 0.31 0.19 -0.04 1.87 2.35 1xrsA1 LYS 516 HB3 0.03 -0.02 0.06 -0.04 1.79 1.82 1xrsA1 LYS 516 HG2 0.03 -0.02 -0.06 -0.04 1.46 1.38 1xrsA1 LYS 516 HG3 0.03 -0.07 -0.32 -0.04 1.46 1.06 1xrsA1 LYS 516 HD2 0.02 0.04 -0.06 -0.04 1.69 1.66 1xrsA1 LYS 516 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.63 1xrsA1 LYS 516 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1xrsA1 LYS 516 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.90