============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 3 1.000 -35.217 2.244 0.163 -99.200 -91.000 PHE 5 1.000 -41.213 3.236 -3.120 -99.200 -91.000 HIS 6 0.900 -39.907 9.940 0.482 -99.200 -91.000 TYR 8 0.840 -48.546 11.846 -9.193 -99.200 -91.000 TYR 27 0.840 -50.473 20.409 -20.153 -99.200 -91.000 TYR 48 0.840 -45.854 10.429 -14.676 -99.200 -91.000 HIS 55 0.900 -27.167 5.426 1.258 -99.200 -91.000 PHE 67 1.000 -28.205 7.925 -5.674 -99.200 -91.000 TYR 78 0.840 -57.921 1.782 -19.799 -99.200 -91.000 TRP 81 1.040 -45.618 -7.824 -21.230 -99.200 -91.000 TRP6 81 1.020 -43.990 -8.606 -19.683 -99.200 -91.000 PHE 94 1.000 -31.405 15.105 -6.396 -99.200 -91.000 PHE 103 1.000 -20.026 24.490 2.084 -99.200 -91.000 PHE 107 1.000 -20.935 30.563 0.421 -99.200 -91.000 TRP 113 1.040 -28.015 21.524 -6.699 -99.200 -91.000 TRP6 113 1.020 -28.176 20.913 -8.981 -99.200 -91.000 PHE 118 1.000 -38.218 16.115 -11.998 -99.200 -91.000 PHE 123 1.000 -43.867 28.589 -7.528 -99.200 -91.000 HIS 126 0.900 -52.989 17.951 -7.452 -99.200 -91.000 TRP 127 1.040 -56.387 21.450 -6.951 -99.200 -91.000 TRP6 127 1.020 -55.158 23.233 -6.029 -99.200 -91.000 PHE 134 1.000 -39.733 20.098 -14.889 -99.200 -91.000 TYR 143 0.840 -31.246 23.811 -4.352 -99.200 -91.000 TRP 147 1.040 -27.009 36.874 -0.247 -99.200 -91.000 TRP6 147 1.020 -24.709 36.489 -0.631 -99.200 -91.000 PHE 155 1.000 -26.293 33.014 -5.961 -99.200 -91.000 TYR 158 0.840 -30.766 22.770 -12.652 -99.200 -91.000 PHE 162 1.000 -32.703 23.528 -26.952 -99.200 -91.000 TYR 175 0.840 -23.833 23.621 -20.977 -99.200 -91.000 HIS 181 0.900 -30.967 36.605 -5.889 -99.200 -91.000 PHE 182 1.000 -36.787 31.515 -3.039 -99.200 -91.000 HIS 219 0.900 -38.079 31.878 -16.998 -99.200 -91.000 HIS 225 0.900 -43.684 31.539 -3.385 -99.200 -91.000 PHE 229 1.000 -58.736 32.409 -1.272 -99.200 -91.000 TYR 230 0.840 -55.391 34.654 -4.379 -99.200 -91.000 TYR 243 0.840 -39.857 39.126 -20.822 -99.200 -91.000 HIS 245 0.900 -36.999 38.699 -26.666 -99.200 -91.000 TRP 267 1.040 -44.840 40.012 -20.916 -99.200 -91.000 TRP6 267 1.020 -43.984 40.753 -18.834 -99.200 -91.000 TYR 272 0.840 -51.540 27.389 -5.661 -99.200 -91.000 TRP 281 1.040 -69.623 22.923 1.062 -99.200 -91.000 TRP6 281 1.020 -69.576 22.392 -1.250 -99.200 -91.000 TYR 296 0.840 -43.190 27.161 -31.159 -99.200 -91.000 TYR 302 0.840 -48.911 29.764 -30.855 -99.200 -91.000 TRP 304 1.040 -52.627 29.545 -23.811 -99.200 -91.000 TRP6 304 1.020 -52.021 29.277 -21.536 -99.200 -91.000 PHE 307 1.000 -62.025 30.671 -12.237 -99.200 -91.000 PHE 319 1.000 -69.013 9.741 -0.503 -99.200 -91.000 TYR 323 0.840 -69.750 19.112 -6.087 -99.200 -91.000 TYR 327 0.840 -64.342 30.518 -20.108 -99.200 -91.000 TYR 329 0.840 -61.225 33.910 -26.050 -99.200 -91.000 TYR 337 0.840 -44.017 25.591 -35.444 -99.200 -91.000 PHE 347 1.000 -62.401 21.706 -23.301 -99.200 -91.000 TYR 348 0.840 -68.047 27.156 -21.945 -99.200 -91.000 PHE 352 1.000 -71.241 14.366 -8.035 -99.200 -91.000 PHE 356 1.000 -65.888 6.018 -1.307 -99.200 -91.000 PHE 364 1.000 -58.821 22.002 -2.143 -99.200 -91.000 PHE 365 1.000 -51.764 20.988 -2.053 -99.200 -91.000 PHE 372 1.000 -65.952 4.542 -7.430 -99.200 -91.000 TYR 373 0.840 -63.152 9.886 -13.003 -99.200 -91.000 TRP 376 1.040 -71.191 19.516 -20.323 -99.200 -91.000 TRP6 376 1.020 -72.603 18.845 -22.080 -99.200 -91.000 TRP 379 1.040 -64.841 21.553 -28.727 -99.200 -91.000 TRP6 379 1.020 -65.253 19.422 -27.779 -99.200 -91.000 TYR 386 0.840 -53.769 24.892 -32.696 -99.200 -91.000 PHE 397 1.000 -63.360 14.660 -26.852 -99.200 -91.000 TRP 403 1.040 -73.137 13.691 -21.023 -99.200 -91.000 TRP6 403 1.020 -73.436 14.508 -18.812 -99.200 -91.000 PHE 405 1.000 -70.867 8.412 -17.564 -99.200 -91.000 TRP 412 1.040 -48.897 13.824 -2.742 -99.200 -91.000 TRP6 412 1.020 -50.366 14.912 -4.241 -99.200 -91.000 PHE 413 1.000 -45.313 6.530 -1.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a0sR1 SER 71 HA -0.01 -0.04 0.13 -0.75 4.49 3.82 1a0sR1 SER 71 HB2 -0.00 -0.09 0.09 -0.04 3.95 3.91 1a0sR1 SER 71 HB3 -0.00 0.01 0.03 -0.04 3.93 3.92 1a0sR1 GLY 72 H -0.01 0.04 -0.04 -0.55 8.43 7.87 1a0sR1 GLY 72 HA2 -0.11 0.32 0.92 -0.51 4.01 4.63 1a0sR1 GLY 72 HA3 0.03 -0.11 0.41 -0.51 4.01 3.83 1a0sR1 PHE 73 H 0.20 0.10 0.20 -0.55 8.34 8.28 1a0sR1 PHE 73 HA 0.04 0.34 0.89 -0.75 4.62 5.14 1a0sR1 PHE 73 HB2 0.07 0.01 0.14 -0.04 3.15 3.33 1a0sR1 PHE 73 HB3 0.03 -0.06 0.17 -0.04 3.06 3.16 1a0sR1 PHE 73 HD2 0.06 0.02 -0.04 -0.04 7.28 7.27 1a0sR1 PHE 73 HE2 0.03 -0.04 -0.03 -0.04 7.38 7.30 1a0sR1 PHE 73 HZ -0.08 -0.02 -0.04 -0.04 7.32 7.13 1a0sR1 GLU 74 H -0.72 0.49 0.33 -0.55 8.60 8.16 1a0sR1 GLU 74 HA -0.39 0.13 0.75 -0.75 4.29 4.03 1a0sR1 GLU 74 HB2 -0.20 -0.05 -0.02 -0.04 2.09 1.78 1a0sR1 GLU 74 HB3 -0.43 0.02 -0.05 -0.04 1.99 1.49 1a0sR1 GLU 74 HG2 -0.09 0.06 0.05 -0.04 2.34 2.32 1a0sR1 GLU 74 HG3 -0.08 -0.01 -0.53 -0.04 2.34 1.68 1a0sR1 PHE 75 H -0.29 0.23 0.14 -0.55 8.34 7.86 1a0sR1 PHE 75 HA -0.30 0.37 1.17 -0.75 4.62 5.10 1a0sR1 PHE 75 HB2 0.03 -0.02 0.00 -0.04 3.15 3.13 1a0sR1 PHE 75 HB3 0.01 -0.03 0.18 -0.04 3.06 3.19 1a0sR1 PHE 75 HD2 0.07 0.08 0.03 -0.04 7.28 7.42 1a0sR1 PHE 75 HE2 0.10 -0.05 -0.04 -0.04 7.38 7.35 1a0sR1 PHE 75 HZ 0.19 -0.02 -0.06 -0.04 7.32 7.39 1a0sR1 HIS 76 H -0.20 0.60 0.31 -0.55 8.41 8.58 1a0sR1 HIS 76 HA -0.32 0.18 0.86 -0.75 4.63 4.60 1a0sR1 HIS 76 HB2 -0.19 -0.01 0.03 -0.04 3.26 3.05 1a0sR1 HIS 76 HB3 -0.25 -0.11 0.12 -0.04 3.20 2.92 1a0sR1 HIS 76 HD2 -0.12 -0.01 -0.16 -0.04 6.97 6.64 1a0sR1 HIS 76 HE1 0.01 0.00 -0.03 -0.04 7.75 7.68 1a0sR1 GLY 77 H -0.90 -0.01 0.27 -0.55 8.43 7.25 1a0sR1 GLY 77 HA2 -0.27 0.05 0.33 -0.51 4.01 3.61 1a0sR1 GLY 77 HA3 -0.56 0.20 0.59 -0.51 4.01 3.73 1a0sR1 TYR 78 H -0.04 0.57 0.43 -0.55 8.29 8.70 1a0sR1 TYR 78 HA 0.08 0.26 0.85 -0.75 4.56 5.00 1a0sR1 TYR 78 HB2 0.04 0.01 0.04 -0.04 3.06 3.10 1a0sR1 TYR 78 HB3 0.03 -0.08 0.05 -0.04 2.98 2.93 1a0sR1 TYR 78 HD2 0.36 -0.05 -0.18 -0.04 7.15 7.24 1a0sR1 TYR 78 HE2 0.52 -0.01 -0.14 -0.04 6.85 7.18 1a0sR1 ALA 79 H -0.86 0.56 0.29 -0.55 8.40 7.84 1a0sR1 ALA 79 HA -0.18 0.33 0.73 -0.75 4.34 4.46 1a0sR1 ALA 79 HB3 -0.04 0.01 -0.04 -0.04 1.41 1.30 1a0sR1 ARG 80 H 0.01 0.57 0.38 -0.55 8.46 8.87 1a0sR1 ARG 80 HA -0.03 0.32 0.98 -0.75 4.34 4.86 1a0sR1 ARG 80 HB2 0.13 0.06 0.14 -0.04 1.90 2.19 1a0sR1 ARG 80 HB3 0.23 -0.09 0.02 -0.04 1.80 1.93 1a0sR1 ARG 80 HG2 0.28 -0.19 0.07 -0.04 1.67 1.78 1a0sR1 ARG 80 HG3 0.14 0.27 -0.29 -0.04 1.67 1.75 1a0sR1 ARG 80 HD2 0.13 -0.09 -0.13 -0.04 3.22 3.08 1a0sR1 ARG 80 HD3 0.13 0.05 -0.09 -0.04 3.22 3.26 1a0sR1 SER 81 H 0.04 0.56 0.32 -0.55 8.46 8.83 1a0sR1 SER 81 HA 0.08 0.19 0.49 -0.75 4.49 4.49 1a0sR1 SER 81 HB2 0.04 0.10 0.03 -0.04 3.95 4.08 1a0sR1 SER 81 HB3 0.01 -0.09 -0.01 -0.04 3.93 3.81 1a0sR1 GLY 82 H 0.08 0.39 0.11 -0.55 8.43 8.47 1a0sR1 GLY 82 HA2 -0.02 0.00 0.53 -0.51 4.01 4.01 1a0sR1 GLY 82 HA3 0.07 0.07 0.66 -0.51 4.01 4.30 1a0sR1 VAL 83 H 0.00 0.73 0.46 -0.55 8.24 8.88 1a0sR1 VAL 83 HA 0.04 0.18 0.89 -0.75 4.13 4.49 1a0sR1 VAL 83 HB -0.13 -0.05 0.19 -0.04 2.12 2.09 1a0sR1 VAL 83 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 1a0sR1 VAL 83 HG23 -0.73 0.00 -0.10 -0.04 0.95 0.08 1a0sR1 ILE 84 H 0.28 0.27 0.18 -0.55 8.25 8.42 1a0sR1 ILE 84 HA 0.28 0.29 0.77 -0.75 4.18 4.77 1a0sR1 ILE 84 HB 0.17 -0.06 -0.04 -0.04 1.89 1.91 1a0sR1 ILE 84 HG12 0.31 0.13 -0.34 -0.04 1.49 1.55 1a0sR1 ILE 84 HG13 0.19 -0.03 -0.62 -0.04 1.21 0.70 1a0sR1 ILE 84 HG23 0.18 0.00 -0.23 -0.04 0.93 0.84 1a0sR1 ILE 84 HD13 0.05 -0.06 -0.48 -0.04 0.88 0.35 1a0sR1 MET 85 H 0.27 0.62 0.39 -0.55 8.47 9.21 1a0sR1 MET 85 HA 0.20 0.21 0.77 -0.75 4.52 4.95 1a0sR1 MET 85 HB2 0.18 -0.09 0.08 -0.04 2.15 2.28 1a0sR1 MET 85 HB3 0.18 -0.01 -0.16 -0.04 2.03 2.00 1a0sR1 MET 85 HG2 0.25 0.13 -0.01 -0.04 2.63 2.96 1a0sR1 MET 85 HG3 0.32 0.05 -0.15 -0.04 2.56 2.74 1a0sR1 MET 85 HE3 0.03 0.02 -0.05 -0.04 2.10 2.06 1a0sR1 ASN 86 H 0.21 0.43 0.28 -0.55 8.53 8.90 1a0sR1 ASN 86 HA 0.33 0.42 1.04 -0.75 4.76 5.79 1a0sR1 ASN 86 HB2 0.27 -0.08 0.31 -0.04 2.88 3.33 1a0sR1 ASN 86 HB3 0.24 0.11 0.13 -0.04 2.79 3.22 1a0sR1 ASN 86 HD21 0.14 -0.06 -0.02 -0.04 7.03 7.05 1a0sR1 ASN 86 HD22 0.18 0.11 0.06 -0.04 7.74 8.05 1a0sR1 ASP 87 H 0.37 0.24 0.20 -0.55 8.40 8.67 1a0sR1 ASP 87 HA 0.33 0.13 0.33 -0.75 4.63 4.67 1a0sR1 ASP 87 HB2 0.15 0.03 0.16 -0.04 2.71 3.01 1a0sR1 ASP 87 HB3 0.41 0.02 0.12 -0.04 2.70 3.20 1a0sR1 SER 88 H 0.18 -0.02 -0.56 -0.55 8.46 7.51 1a0sR1 SER 88 HA 0.07 0.22 0.79 -0.75 4.49 4.82 1a0sR1 SER 88 HB2 0.11 -0.02 -0.04 -0.04 3.95 3.95 1a0sR1 SER 88 HB3 0.08 0.04 0.09 -0.04 3.93 4.09 1a0sR1 GLY 89 H 0.14 0.48 -0.08 -0.55 8.43 8.42 1a0sR1 GLY 89 HA2 0.10 0.05 0.30 -0.51 4.01 3.95 1a0sR1 GLY 89 HA3 0.07 0.10 0.51 -0.51 4.01 4.17 1a0sR1 ALA 90 H 0.14 -0.02 0.06 -0.55 8.40 8.03 1a0sR1 ALA 90 HA 0.10 0.20 0.83 -0.75 4.34 4.72 1a0sR1 ALA 90 HB3 0.09 0.01 -0.03 -0.04 1.41 1.43 1a0sR1 SER 91 H 0.07 0.08 0.16 -0.55 8.46 8.23 1a0sR1 SER 91 HA 0.10 0.16 0.44 -0.75 4.49 4.43 1a0sR1 SER 91 HB2 -0.00 0.08 0.15 -0.04 3.95 4.14 1a0sR1 SER 91 HB3 0.02 -0.01 0.15 -0.04 3.93 4.05 1a0sR1 THR 92 H 0.03 0.30 0.20 -0.55 8.28 8.26 1a0sR1 THR 92 HA 0.01 0.15 0.48 -0.75 4.39 4.28 1a0sR1 THR 92 HB 0.02 0.13 -0.07 -0.04 4.32 4.37 1a0sR1 THR 92 HG23 0.29 0.03 0.07 -0.04 1.22 1.56 1a0sR1 LYS 93 H -0.68 0.18 0.08 -0.55 8.42 7.44 1a0sR1 LYS 93 HA -0.29 0.11 0.65 -0.75 4.32 4.04 1a0sR1 LYS 93 HB2 -1.90 0.01 -0.01 -0.04 1.87 -0.07 1a0sR1 LYS 93 HB3 -0.54 0.00 -0.03 -0.04 1.79 1.19 1a0sR1 LYS 93 HG2 -0.60 -0.02 -0.08 -0.04 1.46 0.72 1a0sR1 LYS 93 HG3 -0.44 0.08 -0.02 -0.04 1.46 1.04 1a0sR1 LYS 93 HD2 -0.22 0.01 -0.07 -0.04 1.69 1.36 1a0sR1 LYS 93 HD3 -0.21 -0.01 -0.37 -0.04 1.68 1.04 1a0sR1 LYS 93 HE2 -0.09 0.06 -0.07 -0.04 2.99 2.85 1a0sR1 LYS 93 HE3 -0.09 -0.02 -0.11 -0.04 2.99 2.74 1a0sR1 SER 94 H -0.17 0.31 0.17 -0.55 8.46 8.21 1a0sR1 SER 94 HA -0.07 0.16 0.48 -0.75 4.49 4.30 1a0sR1 SER 94 HB2 -0.02 -0.07 -0.26 -0.04 3.95 3.56 1a0sR1 SER 94 HB3 -0.01 0.14 -0.37 -0.04 3.93 3.65 1a0sR1 GLY 95 H -0.07 0.26 0.01 -0.55 8.43 8.09 1a0sR1 GLY 95 HA2 -0.06 0.05 0.37 -0.51 4.01 3.85 1a0sR1 GLY 95 HA3 -0.09 0.13 0.80 -0.51 4.01 4.35 1a0sR1 ALA 96 H -0.07 0.16 0.12 -0.55 8.40 8.06 1a0sR1 ALA 96 HA -0.24 0.23 0.31 -0.75 4.34 3.89 1a0sR1 ALA 96 HB3 -0.27 0.05 0.03 -0.04 1.41 1.18 1a0sR1 TYR 97 H -0.00 0.02 -0.44 -0.55 8.29 7.32 1a0sR1 TYR 97 HA -0.30 0.23 0.75 -0.75 4.56 4.49 1a0sR1 TYR 97 HB2 -0.19 -0.01 -0.04 -0.04 3.06 2.77 1a0sR1 TYR 97 HB3 -0.22 0.04 0.02 -0.04 2.98 2.77 1a0sR1 TYR 97 HD2 -0.22 -0.03 -0.12 -0.04 7.15 6.73 1a0sR1 TYR 97 HE2 -0.20 0.05 -0.08 -0.04 6.85 6.58 1a0sR1 ILE 98 H -0.27 0.36 -0.38 -0.55 8.25 7.42 1a0sR1 ILE 98 HA -0.17 0.20 0.49 -0.75 4.18 3.94 1a0sR1 ILE 98 HB -0.23 -0.08 -0.11 -0.04 1.89 1.43 1a0sR1 ILE 98 HG12 -0.25 0.34 -0.12 -0.04 1.49 1.42 1a0sR1 ILE 98 HG13 -0.46 -0.05 -0.26 -0.04 1.21 0.39 1a0sR1 ILE 98 HG23 -0.16 -0.05 -0.31 -0.04 0.93 0.37 1a0sR1 ILE 98 HD13 -0.06 -0.02 -0.28 -0.04 0.88 0.47 1a0sR1 THR 99 H -0.47 0.10 -0.25 -0.55 8.28 7.11 1a0sR1 THR 99 HA -0.45 0.17 0.50 -0.75 4.39 3.85 1a0sR1 THR 99 HB -0.46 0.01 0.06 -0.04 4.32 3.89 1a0sR1 THR 99 HG23 -1.13 0.02 -0.08 -0.04 1.22 -0.01 1a0sR1 PRO 100 HA -0.32 0.12 0.44 -0.51 4.44 4.17 1a0sR1 PRO 100 HB2 -0.52 -0.05 0.01 -0.04 2.28 1.68 1a0sR1 PRO 100 HB3 -1.37 0.07 0.05 -0.04 2.02 0.73 1a0sR1 PRO 100 HG2 -0.18 0.08 0.10 -0.04 2.03 2.00 1a0sR1 PRO 100 HG3 -0.11 0.11 0.10 -0.04 2.03 2.08 1a0sR1 PRO 100 HD2 -0.30 0.06 0.16 -0.04 3.68 3.55 1a0sR1 PRO 100 HD3 -0.28 0.19 0.12 -0.04 3.65 3.64 1a0sR1 ALA 101 H -0.39 0.12 -0.34 -0.55 8.40 7.25 1a0sR1 ALA 101 HA -0.24 0.07 0.25 -0.75 4.34 3.66 1a0sR1 ALA 101 HB3 -0.63 0.03 -0.05 -0.04 1.41 0.73 1a0sR1 GLY 102 H -0.35 0.43 -0.77 -0.55 8.43 7.19 1a0sR1 GLY 102 HA2 -0.28 -0.07 0.04 -0.51 4.01 3.19 1a0sR1 GLY 102 HA3 -0.17 0.25 0.04 -0.51 4.01 3.62 1a0sR1 GLU 103 H -0.12 0.41 -0.38 -0.55 8.60 7.98 1a0sR1 GLU 103 HA -0.06 0.10 0.40 -0.75 4.29 3.97 1a0sR1 GLU 103 HB2 0.09 0.03 -0.05 -0.04 2.09 2.12 1a0sR1 GLU 103 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.95 1a0sR1 GLU 103 HG2 0.01 0.00 -0.05 -0.04 2.34 2.26 1a0sR1 GLU 103 HG3 0.05 0.11 0.01 -0.04 2.34 2.47 1a0sR1 THR 104 H -0.06 0.31 -0.38 -0.55 8.28 7.60 1a0sR1 THR 104 HA 0.02 0.22 0.83 -0.75 4.39 4.70 1a0sR1 THR 104 HB 0.15 -0.01 0.09 -0.04 4.32 4.51 1a0sR1 THR 104 HG23 -0.48 -0.01 -0.15 -0.04 1.22 0.54 1a0sR1 GLY 105 H -0.03 0.38 -0.53 -0.55 8.43 7.70 1a0sR1 GLY 105 HA2 0.15 0.05 0.17 -0.51 4.01 3.87 1a0sR1 GLY 105 HA3 0.18 0.12 0.64 -0.51 4.01 4.44 1a0sR1 GLY 106 H -0.64 0.34 -0.20 -0.55 8.43 7.38 1a0sR1 GLY 106 HA2 -2.20 0.11 0.26 -0.51 4.01 1.68 1a0sR1 GLY 106 HA3 -1.88 -0.09 -0.01 -0.51 4.01 1.52 1a0sR1 ALA 107 H -0.55 0.43 -0.04 -0.55 8.40 7.70 1a0sR1 ALA 107 HA -0.89 0.21 0.36 -0.75 4.34 3.26 1a0sR1 ALA 107 HB3 -0.78 0.04 -0.04 -0.04 1.41 0.59 1a0sR1 ILE 108 H -0.46 0.67 0.36 -0.55 8.25 8.27 1a0sR1 ILE 108 HA -0.19 0.12 0.78 -0.75 4.18 4.13 1a0sR1 ILE 108 HB -0.10 -0.14 0.08 -0.04 1.89 1.70 1a0sR1 ILE 108 HG12 -0.40 0.05 -0.00 -0.04 1.49 1.09 1a0sR1 ILE 108 HG13 -0.22 0.16 -0.17 -0.04 1.21 0.93 1a0sR1 ILE 108 HG23 -0.30 0.00 -0.15 -0.04 0.93 0.45 1a0sR1 ILE 108 HD13 -0.35 -0.02 -0.11 -0.04 0.88 0.35 1a0sR1 GLY 109 H -0.04 0.04 0.05 -0.55 8.43 7.93 1a0sR1 GLY 109 HA2 -0.03 0.12 0.29 -0.51 4.01 3.88 1a0sR1 GLY 109 HA3 0.01 -0.04 0.22 -0.51 4.01 3.69 1a0sR1 ARG 110 H -0.03 0.49 0.25 -0.55 8.46 8.61 1a0sR1 ARG 110 HA -0.08 0.23 0.68 -0.75 4.34 4.42 1a0sR1 ARG 110 HB2 -0.07 -0.08 -0.07 -0.04 1.90 1.64 1a0sR1 ARG 110 HB3 -0.12 0.06 -0.16 -0.04 1.80 1.54 1a0sR1 ARG 110 HG2 -0.14 0.17 -0.12 -0.04 1.67 1.54 1a0sR1 ARG 110 HG3 -0.03 -0.05 -0.39 -0.04 1.67 1.16 1a0sR1 ARG 110 HD2 -0.01 -0.02 -0.19 -0.04 3.22 2.95 1a0sR1 ARG 110 HD3 -0.04 -0.05 -0.16 -0.04 3.22 2.93 1a0sR1 LEU 111 H 0.01 0.05 -0.14 -0.55 8.37 7.74 1a0sR1 LEU 111 HA -0.04 0.05 0.31 -0.75 4.35 3.92 1a0sR1 LEU 111 HB2 0.06 -0.05 -0.00 -0.04 1.64 1.61 1a0sR1 LEU 111 HB3 0.01 0.02 -0.19 -0.04 1.64 1.44 1a0sR1 LEU 111 HG 0.10 0.01 -0.11 -0.04 1.64 1.60 1a0sR1 LEU 111 HD13 0.05 0.01 -0.27 -0.04 0.93 0.68 1a0sR1 LEU 111 HD23 0.00 0.01 -0.15 -0.04 0.89 0.72 1a0sR1 GLY 112 H -0.35 0.17 0.01 -0.55 8.43 7.71 1a0sR1 GLY 112 HA2 -1.65 0.05 0.08 -0.51 4.01 1.98 1a0sR1 GLY 112 HA3 -0.76 0.04 0.17 -0.51 4.01 2.94 1a0sR1 ASN 113 H -0.16 0.36 -0.60 -0.55 8.53 7.58 1a0sR1 ASN 113 HA -0.04 0.13 0.51 -0.75 4.76 4.59 1a0sR1 ASN 113 HB2 -0.04 0.14 -0.56 -0.04 2.88 2.38 1a0sR1 ASN 113 HB3 -0.06 0.03 -0.28 -0.04 2.79 2.43 1a0sR1 ASN 113 HD21 -0.09 0.07 -0.13 -0.04 7.03 6.83 1a0sR1 ASN 113 HD22 -0.07 0.49 -0.14 -0.04 7.74 7.99 1a0sR1 GLN 114 H -0.04 0.25 -0.29 -0.55 8.47 7.84 1a0sR1 GLN 114 HA -0.00 0.01 0.39 -0.75 4.36 4.00 1a0sR1 GLN 114 HB2 0.02 0.03 0.00 -0.04 2.15 2.16 1a0sR1 GLN 114 HB3 0.04 -0.01 -0.03 -0.04 2.02 1.98 1a0sR1 GLN 114 HG2 -0.03 -0.07 0.11 -0.04 2.40 2.37 1a0sR1 GLN 114 HG3 -0.04 0.12 -0.38 -0.04 2.39 2.05 1a0sR1 GLN 114 HE21 -0.04 0.01 -0.06 -0.04 6.97 6.83 1a0sR1 GLN 114 HE22 -0.05 -0.07 -0.01 -0.04 7.69 7.52 1a0sR1 ALA 115 H 0.04 0.13 -0.09 -0.55 8.40 7.93 1a0sR1 ALA 115 HA 0.15 0.26 0.67 -0.75 4.34 4.66 1a0sR1 ALA 115 HB3 0.15 0.00 0.01 -0.04 1.41 1.53 1a0sR1 ASP 116 H 0.07 -0.10 -0.19 -0.55 8.40 7.64 1a0sR1 ASP 116 HA 0.10 0.31 0.77 -0.75 4.63 5.05 1a0sR1 ASP 116 HB2 0.08 0.02 -0.09 -0.04 2.71 2.68 1a0sR1 ASP 116 HB3 0.03 -0.06 -0.06 -0.04 2.70 2.57 1a0sR1 THR 117 H 0.11 0.66 0.24 -0.55 8.28 8.74 1a0sR1 THR 117 HA 0.11 0.29 0.95 -0.75 4.39 4.99 1a0sR1 THR 117 HB 0.09 -0.05 0.23 -0.04 4.32 4.54 1a0sR1 THR 117 HG23 0.05 -0.01 -0.03 -0.04 1.22 1.20 1a0sR1 TYR 118 H 0.22 0.35 0.06 -0.55 8.29 8.37 1a0sR1 TYR 118 HA 0.07 0.28 1.12 -0.75 4.56 5.27 1a0sR1 TYR 118 HB2 0.09 -0.06 -0.04 -0.04 3.06 3.00 1a0sR1 TYR 118 HB3 0.19 -0.04 0.06 -0.04 2.98 3.15 1a0sR1 TYR 118 HD2 0.21 -0.06 -0.12 -0.04 7.15 7.14 1a0sR1 TYR 118 HE2 0.02 -0.03 -0.21 -0.04 6.85 6.59 1a0sR1 VAL 119 H -0.49 0.67 0.38 -0.55 8.24 8.25 1a0sR1 VAL 119 HA -0.12 0.29 1.13 -0.75 4.13 4.67 1a0sR1 VAL 119 HB -0.09 -0.06 0.04 -0.04 2.12 1.98 1a0sR1 VAL 119 HG13 0.01 0.00 -0.18 -0.04 0.97 0.76 1a0sR1 VAL 119 HG23 -0.01 -0.01 -0.27 -0.04 0.95 0.62 1a0sR1 GLU 120 H -0.04 0.72 0.37 -0.55 8.60 9.09 1a0sR1 GLU 120 HA -0.09 0.20 0.95 -0.75 4.29 4.60 1a0sR1 GLU 120 HB2 0.08 -0.08 0.15 -0.04 2.09 2.20 1a0sR1 GLU 120 HB3 -0.00 -0.00 -0.03 -0.04 1.99 1.92 1a0sR1 GLU 120 HG2 0.03 0.02 -0.06 -0.04 2.34 2.30 1a0sR1 GLU 120 HG3 -0.21 -0.02 -0.37 -0.04 2.34 1.70 1a0sR1 MET 121 H 0.01 0.67 0.28 -0.55 8.47 8.88 1a0sR1 MET 121 HA 0.10 0.18 1.02 -0.75 4.52 5.07 1a0sR1 MET 121 HB2 0.10 0.01 0.26 -0.04 2.15 2.47 1a0sR1 MET 121 HB3 0.28 0.01 0.04 -0.04 2.03 2.32 1a0sR1 MET 121 HG2 0.29 0.03 -0.03 -0.04 2.63 2.88 1a0sR1 MET 121 HG3 0.09 -0.06 -0.28 -0.04 2.56 2.27 1a0sR1 MET 121 HE3 0.02 0.02 -0.13 -0.04 2.10 1.97 1a0sR1 ASN 122 H -0.02 0.74 0.30 -0.55 8.53 9.00 1a0sR1 ASN 122 HA -0.02 0.38 1.07 -0.75 4.76 5.44 1a0sR1 ASN 122 HB2 -0.05 -0.09 0.09 -0.04 2.88 2.79 1a0sR1 ASN 122 HB3 -0.06 0.01 -0.04 -0.04 2.79 2.66 1a0sR1 ASN 122 HD21 -0.10 -0.01 -0.25 -0.04 7.03 6.63 1a0sR1 ASN 122 HD22 -0.13 -0.10 -0.42 -0.04 7.74 7.05 1a0sR1 LEU 123 H 0.02 0.49 0.33 -0.55 8.37 8.65 1a0sR1 LEU 123 HA 0.06 0.21 1.07 -0.75 4.35 4.94 1a0sR1 LEU 123 HB2 0.13 -0.05 0.21 -0.04 1.64 1.89 1a0sR1 LEU 123 HB3 0.30 0.03 0.08 -0.04 1.64 2.01 1a0sR1 LEU 123 HG 0.15 0.00 -0.08 -0.04 1.64 1.67 1a0sR1 LEU 123 HD13 0.12 -0.01 -0.01 -0.04 0.93 0.99 1a0sR1 LEU 123 HD23 0.26 0.02 -0.06 -0.04 0.89 1.07 1a0sR1 GLU 124 H -0.30 0.66 0.43 -0.55 8.60 8.85 1a0sR1 GLU 124 HA -0.07 0.33 1.26 -0.75 4.29 5.06 1a0sR1 GLU 124 HB2 -0.14 -0.09 0.06 -0.04 2.09 1.88 1a0sR1 GLU 124 HB3 -0.07 0.03 0.05 -0.04 1.99 1.95 1a0sR1 GLU 124 HG2 -0.17 0.01 -0.20 -0.04 2.34 1.94 1a0sR1 GLU 124 HG3 -0.08 -0.01 -0.31 -0.04 2.34 1.91 1a0sR1 HIS 125 H 0.16 0.62 0.26 -0.55 8.41 8.90 1a0sR1 HIS 125 HA 0.12 0.20 0.83 -0.75 4.63 5.01 1a0sR1 HIS 125 HB2 0.21 -0.02 -0.07 -0.04 3.26 3.34 1a0sR1 HIS 125 HB3 0.23 -0.07 0.18 -0.04 3.20 3.51 1a0sR1 HIS 125 HD2 0.11 -0.06 -0.02 -0.04 6.97 6.95 1a0sR1 HIS 125 HE1 0.02 -0.04 -0.08 -0.04 7.75 7.61 1a0sR1 LYS 126 H -0.12 0.68 0.22 -0.55 8.42 8.64 1a0sR1 LYS 126 HA -0.03 0.15 0.94 -0.75 4.32 4.63 1a0sR1 LYS 126 HB2 -0.06 0.01 0.01 -0.04 1.87 1.79 1a0sR1 LYS 126 HB3 -0.04 0.01 0.03 -0.04 1.79 1.76 1a0sR1 LYS 126 HG2 -0.02 0.02 0.04 -0.04 1.46 1.46 1a0sR1 LYS 126 HG3 -0.03 -0.09 -0.10 -0.04 1.46 1.20 1a0sR1 LYS 126 HD2 -0.00 -0.03 -0.09 -0.04 1.69 1.53 1a0sR1 LYS 126 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.61 1a0sR1 LYS 126 HE2 -0.00 0.00 -0.06 -0.04 2.99 2.89 1a0sR1 LYS 126 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.88 1a0sR1 GLN 127 H -0.03 0.36 0.22 -0.55 8.47 8.47 1a0sR1 GLN 127 HA -0.06 0.25 0.52 -0.75 4.36 4.32 1a0sR1 GLN 127 HB2 -0.07 0.14 -0.23 -0.04 2.15 1.96 1a0sR1 GLN 127 HB3 0.01 -0.12 0.02 -0.04 2.02 1.88 1a0sR1 GLN 127 HG2 0.00 -0.04 -0.31 -0.04 2.40 2.02 1a0sR1 GLN 127 HG3 -0.00 0.08 0.02 -0.04 2.39 2.44 1a0sR1 GLN 127 HE21 0.04 -0.05 -0.04 -0.04 6.97 6.88 1a0sR1 GLN 127 HE22 0.03 0.03 -0.04 -0.04 7.69 7.66 1a0sR1 THR 128 H -0.02 0.37 0.14 -0.55 8.28 8.23 1a0sR1 THR 128 HA -0.01 0.20 1.04 -0.75 4.39 4.86 1a0sR1 THR 128 HB -0.01 -0.00 0.14 -0.04 4.32 4.40 1a0sR1 THR 128 HG23 -0.00 0.04 -0.11 -0.04 1.22 1.10 1a0sR1 LEU 129 H -0.01 0.88 0.23 -0.55 8.37 8.93 1a0sR1 LEU 129 HA -0.00 0.15 0.81 -0.75 4.35 4.56 1a0sR1 LEU 129 HB2 -0.01 0.15 0.15 -0.04 1.64 1.89 1a0sR1 LEU 129 HB3 -0.00 -0.20 0.14 -0.04 1.64 1.54 1a0sR1 LEU 129 HG 0.00 0.00 0.04 -0.04 1.64 1.65 1a0sR1 LEU 129 HD13 0.00 0.01 -0.20 -0.04 0.93 0.70 1a0sR1 LEU 129 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 1a0sR1 ASP 130 H -0.00 0.14 0.17 -0.55 8.40 8.16 1a0sR1 ASP 130 HA 0.00 0.15 0.45 -0.75 4.63 4.48 1a0sR1 ASP 130 HB2 0.00 0.03 0.05 -0.04 2.71 2.75 1a0sR1 ASP 130 HB3 0.00 0.04 0.14 -0.04 2.70 2.84 1a0sR1 ASN 131 H -0.00 0.03 -0.19 -0.55 8.53 7.82 1a0sR1 ASN 131 HA 0.00 0.18 0.57 -0.75 4.76 4.75 1a0sR1 ASN 131 HB2 -0.00 0.06 0.22 -0.04 2.88 3.11 1a0sR1 ASN 131 HB3 -0.00 -0.01 0.10 -0.04 2.79 2.84 1a0sR1 ASN 131 HD21 -0.01 0.01 0.04 -0.04 7.03 7.04 1a0sR1 ASN 131 HD22 -0.00 0.02 0.05 -0.04 7.74 7.77 1a0sR1 GLY 132 H -0.00 0.39 -0.64 -0.55 8.43 7.63 1a0sR1 GLY 132 HA2 -0.00 0.01 0.27 -0.51 4.01 3.78 1a0sR1 GLY 132 HA3 -0.00 0.13 0.56 -0.51 4.01 4.19 1a0sR1 ALA 133 H -0.01 -0.13 -0.42 -0.55 8.40 7.29 1a0sR1 ALA 133 HA -0.03 0.40 0.56 -0.75 4.34 4.51 1a0sR1 ALA 133 HB3 -0.04 -0.04 0.09 -0.04 1.41 1.38 1a0sR1 THR 134 H -0.02 0.51 0.26 -0.55 8.28 8.47 1a0sR1 THR 134 HA -0.00 0.30 1.24 -0.75 4.39 5.17 1a0sR1 THR 134 HB 0.01 0.03 0.06 -0.04 4.32 4.38 1a0sR1 THR 134 HG23 -0.00 0.04 -0.08 -0.04 1.22 1.14 1a0sR1 THR 135 H 0.01 0.77 0.46 -0.55 8.28 8.97 1a0sR1 THR 135 HA 0.05 0.21 0.98 -0.75 4.39 4.87 1a0sR1 THR 135 HB 0.03 0.03 0.07 -0.04 4.32 4.41 1a0sR1 THR 135 HG23 0.09 -0.02 -0.13 -0.04 1.22 1.12 1a0sR1 ARG 136 H 0.09 0.49 0.36 -0.55 8.46 8.85 1a0sR1 ARG 136 HA 0.06 0.23 0.77 -0.75 4.34 4.64 1a0sR1 ARG 136 HB2 0.03 0.04 -0.11 -0.04 1.90 1.82 1a0sR1 ARG 136 HB3 0.07 -0.09 0.10 -0.04 1.80 1.83 1a0sR1 ARG 136 HG2 -0.09 0.04 -0.38 -0.04 1.67 1.20 1a0sR1 ARG 136 HG3 -0.02 0.00 -0.04 -0.04 1.67 1.58 1a0sR1 ARG 136 HD2 0.02 0.01 -0.11 -0.04 3.22 3.09 1a0sR1 ARG 136 HD3 0.05 -0.05 -0.17 -0.04 3.22 3.02 1a0sR1 PHE 137 H 0.14 0.53 0.28 -0.55 8.34 8.75 1a0sR1 PHE 137 HA -0.14 0.39 1.21 -0.75 4.62 5.32 1a0sR1 PHE 137 HB2 0.01 -0.01 0.05 -0.04 3.15 3.15 1a0sR1 PHE 137 HB3 0.06 0.02 0.19 -0.04 3.06 3.29 1a0sR1 PHE 137 HD2 -0.00 -0.01 -0.09 -0.04 7.28 7.13 1a0sR1 PHE 137 HE2 -0.01 -0.03 -0.09 -0.04 7.38 7.21 1a0sR1 PHE 137 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 1a0sR1 LYS 138 H -1.19 0.50 0.33 -0.55 8.42 7.51 1a0sR1 LYS 138 HA -0.60 0.31 0.99 -0.75 4.32 4.26 1a0sR1 LYS 138 HB2 -0.47 0.01 -0.22 -0.04 1.87 1.16 1a0sR1 LYS 138 HB3 -1.25 -0.04 -0.05 -0.04 1.79 0.41 1a0sR1 LYS 138 HG2 -0.35 0.01 -0.43 -0.04 1.46 0.65 1a0sR1 LYS 138 HG3 -0.24 0.01 -0.16 -0.04 1.46 1.03 1a0sR1 LYS 138 HD2 -0.11 0.01 -0.17 -0.04 1.69 1.37 1a0sR1 LYS 138 HD3 -0.01 -0.03 -0.19 -0.04 1.68 1.41 1a0sR1 LYS 138 HE2 -0.13 -0.04 -0.22 -0.04 2.99 2.55 1a0sR1 LYS 138 HE3 -0.11 -0.01 -0.17 -0.04 2.99 2.65 1a0sR1 VAL 139 H -0.33 0.56 0.35 -0.55 8.24 8.27 1a0sR1 VAL 139 HA -0.24 0.32 1.05 -0.75 4.13 4.52 1a0sR1 VAL 139 HB -0.01 -0.08 -0.02 -0.04 2.12 1.98 1a0sR1 VAL 139 HG13 0.05 0.00 0.11 -0.04 0.97 1.09 1a0sR1 VAL 139 HG23 0.06 0.04 0.03 -0.04 0.95 1.05 1a0sR1 MET 140 H -0.07 0.48 0.32 -0.55 8.47 8.66 1a0sR1 MET 140 HA -0.05 0.39 1.12 -0.75 4.52 5.23 1a0sR1 MET 140 HB2 -0.17 0.02 -0.09 -0.04 2.15 1.86 1a0sR1 MET 140 HB3 -0.12 -0.14 0.11 -0.04 2.03 1.83 1a0sR1 MET 140 HG2 -0.02 -0.02 -0.31 -0.04 2.63 2.25 1a0sR1 MET 140 HG3 -0.06 0.01 -0.14 -0.04 2.56 2.33 1a0sR1 MET 140 HE3 -0.09 -0.00 -0.16 -0.04 2.10 1.81 1a0sR1 VAL 141 H 0.01 0.65 0.32 -0.55 8.24 8.67 1a0sR1 VAL 141 HA 0.02 0.24 0.93 -0.75 4.13 4.57 1a0sR1 VAL 141 HB 0.04 0.00 0.19 -0.04 2.12 2.31 1a0sR1 VAL 141 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.83 1a0sR1 VAL 141 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.80 1a0sR1 ALA 142 H 0.02 0.61 0.36 -0.55 8.40 8.85 1a0sR1 ALA 142 HA -0.08 0.37 1.17 -0.75 4.34 5.05 1a0sR1 ALA 142 HB3 0.02 -0.02 0.06 -0.04 1.41 1.42 1a0sR1 ASP 143 H -0.22 0.56 0.35 -0.55 8.40 8.54 1a0sR1 ASP 143 HA 0.03 0.13 0.37 -0.75 4.63 4.41 1a0sR1 ASP 143 HB2 -0.02 0.05 -0.13 -0.04 2.71 2.57 1a0sR1 ASP 143 HB3 -0.04 0.02 -0.03 -0.04 2.70 2.61 1a0sR1 GLY 144 H 0.09 0.25 0.13 -0.55 8.43 8.36 1a0sR1 GLY 144 HA2 0.25 0.24 0.85 -0.51 4.01 4.85 1a0sR1 GLY 144 HA3 0.27 0.01 0.31 -0.51 4.01 4.09 1a0sR1 GLN 145 H 0.10 0.50 0.16 -0.55 8.47 8.69 1a0sR1 GLN 145 HA 0.02 0.18 0.93 -0.75 4.36 4.74 1a0sR1 GLN 145 HB2 0.05 0.11 0.12 -0.04 2.15 2.39 1a0sR1 GLN 145 HB3 0.02 -0.08 0.04 -0.04 2.02 1.96 1a0sR1 GLN 145 HG2 0.01 -0.07 -0.28 -0.04 2.40 2.02 1a0sR1 GLN 145 HG3 -0.00 0.01 -0.07 -0.04 2.39 2.28 1a0sR1 GLN 145 HE21 -0.02 0.51 0.16 -0.04 6.97 7.58 1a0sR1 GLN 145 HE22 -0.00 -0.22 -0.03 -0.04 7.69 7.39 1a0sR1 THR 146 H -0.01 0.14 0.17 -0.55 8.28 8.03 1a0sR1 THR 146 HA 0.01 0.18 0.85 -0.75 4.39 4.67 1a0sR1 THR 146 HB -0.07 0.04 0.06 -0.04 4.32 4.31 1a0sR1 THR 146 HG23 -0.03 -0.00 -0.08 -0.04 1.22 1.07 1a0sR1 SER 147 H -0.02 -0.07 0.05 -0.55 8.46 7.88 1a0sR1 SER 147 HA -0.14 0.07 0.39 -0.75 4.49 4.06 1a0sR1 SER 147 HB2 -0.02 0.02 0.12 -0.04 3.95 4.03 1a0sR1 SER 147 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 1a0sR1 TYR 148 H -0.00 0.06 0.18 -0.55 8.29 7.98 1a0sR1 TYR 148 HA 0.04 0.27 0.69 -0.75 4.56 4.81 1a0sR1 TYR 148 HB2 0.04 -0.07 0.05 -0.04 3.06 3.03 1a0sR1 TYR 148 HB3 0.04 -0.01 0.09 -0.04 2.98 3.06 1a0sR1 TYR 148 HD2 0.04 0.03 -0.06 -0.04 7.15 7.12 1a0sR1 TYR 148 HE2 0.05 0.16 0.10 -0.04 6.85 7.11 1a0sR1 ASN 149 H 0.11 -0.06 -0.10 -0.55 8.53 7.93 1a0sR1 ASN 149 HA 0.12 0.14 0.51 -0.75 4.76 4.77 1a0sR1 ASN 149 HB2 0.11 0.06 0.01 -0.04 2.88 3.02 1a0sR1 ASN 149 HB3 0.13 -0.06 0.10 -0.04 2.79 2.92 1a0sR1 ASN 149 HD21 0.06 0.03 0.03 -0.04 7.03 7.11 1a0sR1 ASN 149 HD22 0.08 0.04 0.05 -0.04 7.74 7.87 1a0sR1 ASP 150 H 0.12 0.12 0.13 -0.55 8.40 8.22 1a0sR1 ASP 150 HA 0.11 0.19 0.43 -0.75 4.63 4.60 1a0sR1 ASP 150 HB2 0.12 0.02 0.11 -0.04 2.71 2.91 1a0sR1 ASP 150 HB3 0.09 0.05 0.09 -0.04 2.70 2.89 1a0sR1 TRP 151 H 0.25 0.12 -0.39 -0.55 7.97 7.41 1a0sR1 TRP 151 HA 0.02 0.15 0.69 -0.75 4.62 4.72 1a0sR1 TRP 151 HB2 0.02 0.09 -0.09 -0.04 3.23 3.21 1a0sR1 TRP 151 HB3 0.02 -0.02 0.10 -0.04 3.23 3.28 1a0sR1 TRP 151 HD1 0.01 -0.00 -0.12 -0.04 7.22 7.07 1a0sR1 TRP 151 HE1 0.01 0.03 -0.01 -0.04 10.20 10.18 1a0sR1 TRP 151 HE3 0.01 0.10 0.05 -0.04 7.59 7.71 1a0sR1 TRP 151 HZ2 0.01 0.02 0.00 -0.04 7.44 7.43 1a0sR1 TRP 151 HZ3 0.01 0.04 0.01 -0.04 7.13 7.14 1a0sR1 TRP 151 HH2 0.01 0.03 0.00 -0.04 7.19 7.19 1a0sR1 THR 152 H -0.38 0.23 -0.04 -0.55 8.28 7.54 1a0sR1 THR 152 HA -0.05 0.19 0.82 -0.75 4.39 4.59 1a0sR1 THR 152 HB -0.06 -0.04 0.08 -0.04 4.32 4.25 1a0sR1 THR 152 HG23 0.02 0.03 -0.30 -0.04 1.22 0.93 1a0sR1 ALA 153 H -0.92 0.15 -0.10 -0.55 8.40 6.99 1a0sR1 ALA 153 HA -0.35 0.11 0.39 -0.75 4.34 3.73 1a0sR1 ALA 153 HB3 -0.36 0.03 0.07 -0.04 1.41 1.11 1a0sR1 SER 154 H -0.00 0.05 -0.17 -0.55 8.46 7.79 1a0sR1 SER 154 HA 0.01 0.12 0.34 -0.75 4.49 4.21 1a0sR1 SER 154 HB2 0.03 0.06 0.05 -0.04 3.95 4.05 1a0sR1 SER 154 HB3 0.08 -0.02 0.07 -0.04 3.93 4.02 1a0sR1 THR 155 H -0.04 0.07 -0.34 -0.55 8.28 7.42 1a0sR1 THR 155 HA -0.02 0.26 0.88 -0.75 4.39 4.76 1a0sR1 THR 155 HB -0.02 0.00 0.20 -0.04 4.32 4.47 1a0sR1 THR 155 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.08 1a0sR1 SER 156 H -0.07 0.28 -0.22 -0.55 8.46 7.90 1a0sR1 SER 156 HA -0.05 -0.03 0.44 -0.75 4.49 4.09 1a0sR1 SER 156 HB2 -0.15 0.04 0.10 -0.04 3.95 3.90 1a0sR1 SER 156 HB3 -0.08 0.09 0.13 -0.04 3.93 4.03 1a0sR1 ASP 157 H -0.02 0.05 0.21 -0.55 8.40 8.10 1a0sR1 ASP 157 HA -0.00 0.28 0.91 -0.75 4.63 5.06 1a0sR1 ASP 157 HB2 0.02 -0.06 0.22 -0.04 2.71 2.85 1a0sR1 ASP 157 HB3 0.03 -0.03 0.19 -0.04 2.70 2.85 1a0sR1 LEU 158 H -0.02 -0.03 -0.10 -0.55 8.37 7.67 1a0sR1 LEU 158 HA -0.00 0.34 0.52 -0.75 4.35 4.45 1a0sR1 LEU 158 HB2 -0.04 -0.09 0.10 -0.04 1.64 1.57 1a0sR1 LEU 158 HB3 -0.02 0.01 0.04 -0.04 1.64 1.64 1a0sR1 LEU 158 HG -0.01 0.00 -0.08 -0.04 1.64 1.52 1a0sR1 LEU 158 HD13 -0.02 0.02 -0.16 -0.04 0.93 0.73 1a0sR1 LEU 158 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 1a0sR1 ASN 159 H 0.02 0.49 0.46 -0.55 8.53 8.95 1a0sR1 ASN 159 HA 0.02 0.08 0.60 -0.75 4.76 4.71 1a0sR1 ASN 159 HB2 0.04 -0.03 0.06 -0.04 2.88 2.91 1a0sR1 ASN 159 HB3 0.03 0.13 -0.09 -0.04 2.79 2.81 1a0sR1 ASN 159 HD21 0.07 -0.15 -0.06 -0.04 7.03 6.85 1a0sR1 ASN 159 HD22 0.04 0.51 0.14 -0.04 7.74 8.39 1a0sR1 VAL 160 H 0.04 0.18 0.16 -0.55 8.24 8.07 1a0sR1 VAL 160 HA 0.04 0.21 0.87 -0.75 4.13 4.49 1a0sR1 VAL 160 HB 0.05 -0.01 0.21 -0.04 2.12 2.32 1a0sR1 VAL 160 HG13 0.05 -0.01 -0.06 -0.04 0.97 0.91 1a0sR1 VAL 160 HG23 0.04 -0.01 0.05 -0.04 0.95 0.99 1a0sR1 ARG 161 H 0.04 0.51 0.38 -0.55 8.46 8.83 1a0sR1 ARG 161 HA 0.13 0.10 0.53 -0.75 4.34 4.35 1a0sR1 ARG 161 HB2 0.03 -0.06 0.00 -0.04 1.90 1.83 1a0sR1 ARG 161 HB3 0.23 -0.03 -0.11 -0.04 1.80 1.85 1a0sR1 ARG 161 HG2 0.11 0.07 -0.09 -0.04 1.67 1.72 1a0sR1 ARG 161 HG3 0.14 -0.06 -0.08 -0.04 1.67 1.63 1a0sR1 ARG 161 HD2 0.34 0.01 -0.06 -0.04 3.22 3.47 1a0sR1 ARG 161 HD3 0.17 0.04 -0.10 -0.04 3.22 3.29 1a0sR1 GLN 162 H -0.00 0.23 0.24 -0.55 8.47 8.40 1a0sR1 GLN 162 HA 0.08 0.19 0.44 -0.75 4.36 4.31 1a0sR1 GLN 162 HB2 -0.08 -0.13 -0.07 -0.04 2.15 1.82 1a0sR1 GLN 162 HB3 0.16 0.15 0.12 -0.04 2.02 2.40 1a0sR1 GLN 162 HG2 -0.20 0.11 -0.21 -0.04 2.40 2.07 1a0sR1 GLN 162 HG3 -0.43 -0.12 -0.53 -0.04 2.39 1.27 1a0sR1 GLN 162 HE21 -0.75 0.04 -0.13 -0.04 6.97 6.09 1a0sR1 GLN 162 HE22 -0.91 -0.03 -0.16 -0.04 7.69 6.54 1a0sR1 ALA 163 H 0.18 0.78 0.17 -0.55 8.40 8.99 1a0sR1 ALA 163 HA -0.13 0.26 0.82 -0.75 4.34 4.54 1a0sR1 ALA 163 HB3 0.14 -0.01 0.12 -0.04 1.41 1.62 1a0sR1 PHE 164 H -0.42 0.45 0.36 -0.55 8.34 8.17 1a0sR1 PHE 164 HA 0.14 0.21 1.00 -0.75 4.62 5.21 1a0sR1 PHE 164 HB2 0.21 0.04 -0.03 -0.04 3.15 3.33 1a0sR1 PHE 164 HB3 0.09 -0.01 -0.38 -0.04 3.06 2.72 1a0sR1 PHE 164 HD2 -0.02 0.07 -0.25 -0.04 7.28 7.03 1a0sR1 PHE 164 HE2 -0.15 -0.03 -0.17 -0.04 7.38 7.00 1a0sR1 PHE 164 HZ -0.17 -0.00 -0.15 -0.04 7.32 6.96 1a0sR1 VAL 165 H 0.43 0.55 0.42 -0.55 8.24 9.09 1a0sR1 VAL 165 HA 0.16 0.39 1.21 -0.75 4.13 5.14 1a0sR1 VAL 165 HB 0.20 -0.01 0.16 -0.04 2.12 2.42 1a0sR1 VAL 165 HG13 0.13 -0.01 -0.15 -0.04 0.97 0.89 1a0sR1 VAL 165 HG23 0.24 -0.01 -0.10 -0.04 0.95 1.04 1a0sR1 GLU 166 H 0.17 0.71 0.44 -0.55 8.60 9.37 1a0sR1 GLU 166 HA 0.30 0.35 1.07 -0.75 4.29 5.25 1a0sR1 GLU 166 HB2 0.18 -0.03 0.09 -0.04 2.09 2.29 1a0sR1 GLU 166 HB3 0.20 -0.00 -0.06 -0.04 1.99 2.08 1a0sR1 GLU 166 HG2 0.40 0.04 -0.11 -0.04 2.34 2.63 1a0sR1 GLU 166 HG3 0.56 -0.05 -0.32 -0.04 2.34 2.49 1a0sR1 LEU 167 H 0.13 0.74 0.29 -0.55 8.37 8.99 1a0sR1 LEU 167 HA 0.03 0.28 1.02 -0.75 4.35 4.93 1a0sR1 LEU 167 HB2 -0.01 -0.09 0.26 -0.04 1.64 1.77 1a0sR1 LEU 167 HB3 -0.06 0.03 0.13 -0.04 1.64 1.70 1a0sR1 LEU 167 HG 0.05 -0.02 -0.14 -0.04 1.64 1.49 1a0sR1 LEU 167 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1a0sR1 LEU 167 HD23 0.03 0.04 0.02 -0.04 0.89 0.95 1a0sR1 GLY 168 H 0.01 0.48 0.14 -0.55 8.43 8.51 1a0sR1 GLY 168 HA2 0.01 0.21 1.11 -0.51 4.01 4.83 1a0sR1 GLY 168 HA3 0.02 0.01 0.34 -0.51 4.01 3.87 1a0sR1 ASN 169 H -0.00 0.35 0.10 -0.55 8.53 8.44 1a0sR1 ASN 169 HA -0.01 0.20 0.39 -0.75 4.76 4.59 1a0sR1 ASN 169 HB2 -0.00 -0.07 0.01 -0.04 2.88 2.78 1a0sR1 ASN 169 HB3 -0.02 0.15 -0.02 -0.04 2.79 2.86 1a0sR1 ASN 169 HD21 0.00 -0.07 0.01 -0.04 7.03 6.93 1a0sR1 ASN 169 HD22 -0.00 0.31 0.04 -0.04 7.74 8.04 1a0sR1 LEU 170 H -0.28 0.13 -0.09 -0.55 8.37 7.59 1a0sR1 LEU 170 HA -0.14 0.11 0.64 -0.75 4.35 4.21 1a0sR1 LEU 170 HB2 -1.05 0.01 0.09 -0.04 1.64 0.65 1a0sR1 LEU 170 HB3 -0.34 -0.13 0.03 -0.04 1.64 1.17 1a0sR1 LEU 170 HG -0.47 0.06 -0.17 -0.04 1.64 1.01 1a0sR1 LEU 170 HD13 -0.53 -0.02 -0.01 -0.04 0.93 0.33 1a0sR1 LEU 170 HD23 -0.15 0.02 -0.03 -0.04 0.89 0.69 1a0sR1 PRO 171 HA 0.02 0.16 0.41 -0.51 4.44 4.53 1a0sR1 PRO 171 HB2 0.01 -0.00 0.04 -0.04 2.28 2.29 1a0sR1 PRO 171 HB3 0.00 0.10 0.17 -0.04 2.02 2.25 1a0sR1 PRO 171 HG2 -0.01 -0.06 0.13 -0.04 2.03 2.05 1a0sR1 PRO 171 HG3 -0.01 0.01 0.12 -0.04 2.03 2.10 1a0sR1 PRO 171 HD2 -0.07 0.03 0.28 -0.04 3.68 3.88 1a0sR1 PRO 171 HD3 -0.03 0.23 0.24 -0.04 3.65 4.04 1a0sR1 THR 172 H 0.02 0.04 -0.25 -0.55 8.28 7.54 1a0sR1 THR 172 HA 0.08 0.07 0.31 -0.75 4.39 4.10 1a0sR1 THR 172 HB 0.07 -0.03 0.05 -0.04 4.32 4.36 1a0sR1 THR 172 HG23 0.24 -0.00 -0.13 -0.04 1.22 1.29 1a0sR1 PHE 173 H 0.26 0.38 -0.45 -0.55 8.34 7.97 1a0sR1 PHE 173 HA -0.01 -0.05 0.56 -0.75 4.62 4.37 1a0sR1 PHE 173 HB2 0.04 0.24 0.19 -0.04 3.15 3.57 1a0sR1 PHE 173 HB3 0.10 0.18 -0.13 -0.04 3.06 3.17 1a0sR1 PHE 173 HD2 0.02 0.01 -0.18 -0.04 7.28 7.09 1a0sR1 PHE 173 HE2 -0.04 -0.04 -0.07 -0.04 7.38 7.20 1a0sR1 PHE 173 HZ -0.08 -0.03 -0.02 -0.04 7.32 7.15 1a0sR1 ALA 174 H 0.09 0.10 0.17 -0.55 8.40 8.20 1a0sR1 ALA 174 HA 0.11 0.29 0.90 -0.75 4.34 4.88 1a0sR1 ALA 174 HB3 0.07 -0.01 0.03 -0.04 1.41 1.46 1a0sR1 GLY 175 H 0.06 0.15 0.16 -0.55 8.43 8.25 1a0sR1 GLY 175 HA2 0.04 0.04 0.38 -0.51 4.01 3.96 1a0sR1 GLY 175 HA3 0.06 0.09 0.47 -0.51 4.01 4.13 1a0sR1 PRO 176 HA -0.22 0.19 0.61 -0.51 4.44 4.51 1a0sR1 PRO 176 HB2 -1.03 -0.05 -0.01 -0.04 2.28 1.15 1a0sR1 PRO 176 HB3 -0.26 0.03 0.21 -0.04 2.02 1.97 1a0sR1 PRO 176 HG2 -0.72 0.05 0.10 -0.04 2.03 1.42 1a0sR1 PRO 176 HG3 -0.12 0.02 0.10 -0.04 2.03 1.99 1a0sR1 PRO 176 HD2 0.04 0.14 0.31 -0.04 3.68 4.13 1a0sR1 PRO 176 HD3 0.01 0.08 0.24 -0.04 3.65 3.94 1a0sR1 PHE 177 H -0.03 0.38 -0.35 -0.55 8.34 7.79 1a0sR1 PHE 177 HA -0.07 0.10 0.62 -0.75 4.62 4.51 1a0sR1 PHE 177 HB2 -0.15 0.16 -0.03 -0.04 3.15 3.10 1a0sR1 PHE 177 HB3 -0.18 -0.02 0.09 -0.04 3.06 2.91 1a0sR1 PHE 177 HD2 -0.14 0.08 0.02 -0.04 7.28 7.20 1a0sR1 PHE 177 HE2 -0.08 -0.01 -0.02 -0.04 7.38 7.22 1a0sR1 PHE 177 HZ -0.07 -0.01 -0.03 -0.04 7.32 7.17 1a0sR1 LYS 178 H 0.04 0.36 -0.56 -0.55 8.42 7.70 1a0sR1 LYS 178 HA 0.14 0.29 0.23 -0.75 4.32 4.22 1a0sR1 LYS 178 HB2 0.04 0.15 0.11 -0.04 1.87 2.12 1a0sR1 LYS 178 HB3 0.02 -0.15 0.12 -0.04 1.79 1.74 1a0sR1 LYS 178 HG2 0.03 -0.07 0.00 -0.04 1.46 1.39 1a0sR1 LYS 178 HG3 0.04 0.02 -0.20 -0.04 1.46 1.29 1a0sR1 LYS 178 HD2 0.08 0.24 0.11 -0.04 1.69 2.08 1a0sR1 LYS 178 HD3 0.05 -0.12 0.07 -0.04 1.68 1.64 1a0sR1 LYS 178 HE2 0.04 -0.01 0.02 -0.04 2.99 3.01 1a0sR1 LYS 178 HE3 0.03 -0.07 -0.00 -0.04 2.99 2.91 1a0sR1 GLY 179 H 0.04 0.07 -0.03 -0.55 8.43 7.96 1a0sR1 GLY 179 HA2 0.05 0.20 0.80 -0.51 4.01 4.56 1a0sR1 GLY 179 HA3 0.03 -0.06 0.38 -0.51 4.01 3.85 1a0sR1 SER 180 H 0.17 0.30 -0.58 -0.55 8.46 7.82 1a0sR1 SER 180 HA 0.12 0.12 0.50 -0.75 4.49 4.49 1a0sR1 SER 180 HB2 0.22 0.04 0.01 -0.04 3.95 4.18 1a0sR1 SER 180 HB3 0.15 0.01 0.09 -0.04 3.93 4.14 1a0sR1 THR 181 H 0.21 0.42 0.33 -0.55 8.28 8.70 1a0sR1 THR 181 HA 0.12 0.28 1.16 -0.75 4.39 5.20 1a0sR1 THR 181 HB 0.11 -0.02 0.07 -0.04 4.32 4.44 1a0sR1 THR 181 HG23 0.20 -0.02 0.05 -0.04 1.22 1.41 1a0sR1 LEU 182 H 0.11 0.64 0.40 -0.55 8.37 8.97 1a0sR1 LEU 182 HA 0.10 0.20 1.04 -0.75 4.35 4.93 1a0sR1 LEU 182 HB2 0.08 0.07 0.27 -0.04 1.64 2.02 1a0sR1 LEU 182 HB3 0.05 -0.03 0.03 -0.04 1.64 1.65 1a0sR1 LEU 182 HG 0.25 -0.02 0.04 -0.04 1.64 1.87 1a0sR1 LEU 182 HD13 0.06 -0.01 0.01 -0.04 0.93 0.96 1a0sR1 LEU 182 HD23 -0.07 0.03 0.11 -0.04 0.89 0.92 1a0sR1 TRP 183 H -0.29 0.56 0.48 -0.55 7.97 8.17 1a0sR1 TRP 183 HA 0.08 0.35 1.01 -0.75 4.62 5.31 1a0sR1 TRP 183 HB2 0.09 0.03 0.07 -0.04 3.23 3.38 1a0sR1 TRP 183 HB3 0.12 -0.02 -0.21 -0.04 3.23 3.07 1a0sR1 TRP 183 HD1 -0.36 0.05 -0.26 -0.04 7.22 6.61 1a0sR1 TRP 183 HE1 -0.67 -0.02 -0.29 -0.04 10.20 9.17 1a0sR1 TRP 183 HE3 -0.08 0.03 -0.40 -0.04 7.59 7.09 1a0sR1 TRP 183 HZ2 -0.56 -0.01 -0.33 -0.04 7.44 6.50 1a0sR1 TRP 183 HZ3 -0.23 0.24 -0.26 -0.04 7.13 6.83 1a0sR1 TRP 183 HH2 -1.42 0.03 -0.31 -0.04 7.19 5.44 1a0sR1 ALA 184 H 0.43 0.50 0.39 -0.55 8.40 9.18 1a0sR1 ALA 184 HA -0.28 0.21 0.73 -0.75 4.34 4.23 1a0sR1 ALA 184 HB3 -0.06 0.01 0.15 -0.04 1.41 1.47 1a0sR1 GLY 185 H 0.14 0.49 0.39 -0.55 8.43 8.90 1a0sR1 GLY 185 HA2 0.17 0.02 0.45 -0.51 4.01 4.14 1a0sR1 GLY 185 HA3 0.30 0.25 1.14 -0.51 4.01 5.19 1a0sR1 LYS 186 H 0.21 0.52 0.31 -0.55 8.42 8.90 1a0sR1 LYS 186 HA 0.18 0.35 0.97 -0.75 4.32 5.06 1a0sR1 LYS 186 HB2 0.12 -0.03 0.06 -0.04 1.87 1.99 1a0sR1 LYS 186 HB3 0.13 -0.10 0.16 -0.04 1.79 1.95 1a0sR1 LYS 186 HG2 0.12 0.10 -0.19 -0.04 1.46 1.45 1a0sR1 LYS 186 HG3 0.13 0.02 -0.07 -0.04 1.46 1.49 1a0sR1 LYS 186 HD2 0.09 -0.06 -0.19 -0.04 1.69 1.49 1a0sR1 LYS 186 HD3 0.10 0.11 -0.11 -0.04 1.68 1.74 1a0sR1 LYS 186 HE2 0.08 -0.02 -0.07 -0.04 2.99 2.95 1a0sR1 LYS 186 HE3 0.08 -0.05 -0.04 -0.04 2.99 2.93 1a0sR1 ARG 187 H 0.12 0.59 0.33 -0.55 8.46 8.95 1a0sR1 ARG 187 HA -0.07 0.06 0.66 -0.75 4.34 4.23 1a0sR1 ARG 187 HB2 -1.04 0.04 -0.08 -0.04 1.90 0.78 1a0sR1 ARG 187 HB3 -0.70 -0.01 -0.59 -0.04 1.80 0.46 1a0sR1 ARG 187 HG2 -0.56 0.02 -0.34 -0.04 1.67 0.75 1a0sR1 ARG 187 HG3 -0.36 -0.03 -0.87 -0.04 1.67 0.37 1a0sR1 ARG 187 HD2 -1.86 -0.03 -0.32 -0.04 3.22 0.97 1a0sR1 ARG 187 HD3 -1.99 -0.10 -0.35 -0.04 3.22 0.74 1a0sR1 PHE 188 H -0.22 0.15 0.06 -0.55 8.34 7.78 1a0sR1 PHE 188 HA -0.38 0.12 0.75 -0.75 4.62 4.35 1a0sR1 PHE 188 HB2 -0.14 -0.02 -0.03 -0.04 3.15 2.93 1a0sR1 PHE 188 HB3 -0.16 0.06 -0.04 -0.04 3.06 2.87 1a0sR1 PHE 188 HD2 -0.02 0.01 -0.28 -0.04 7.28 6.94 1a0sR1 PHE 188 HE2 0.09 0.05 -0.15 -0.04 7.38 7.32 1a0sR1 PHE 188 HZ 0.12 -0.01 -0.14 -0.04 7.32 7.24 1a0sR1 ASP 189 H -0.31 0.75 0.20 -0.55 8.40 8.50 1a0sR1 ASP 189 HA -0.15 0.02 0.22 -0.75 4.63 3.95 1a0sR1 ASP 189 HB2 -0.26 0.12 0.00 -0.04 2.71 2.53 1a0sR1 ASP 189 HB3 -0.13 -0.09 -0.07 -0.04 2.70 2.38 1a0sR1 ARG 190 H -0.18 0.10 0.05 -0.55 8.46 7.87 1a0sR1 ARG 190 HA -0.23 0.14 0.37 -0.75 4.34 3.87 1a0sR1 ARG 190 HB2 -0.64 0.02 0.04 -0.04 1.90 1.28 1a0sR1 ARG 190 HB3 -0.94 -0.07 0.04 -0.04 1.80 0.80 1a0sR1 ARG 190 HG2 -0.31 0.04 -0.15 -0.04 1.67 1.20 1a0sR1 ARG 190 HG3 -0.30 0.01 -0.03 -0.04 1.67 1.31 1a0sR1 ARG 190 HD2 -0.30 0.02 -0.08 -0.04 3.22 2.82 1a0sR1 ARG 190 HD3 -0.65 -0.01 -0.07 -0.04 3.22 2.45 1a0sR1 ASP 191 H -0.07 -0.02 -0.23 -0.55 8.40 7.52 1a0sR1 ASP 191 HA -0.05 0.31 0.53 -0.75 4.63 4.67 1a0sR1 ASP 191 HB2 0.16 -0.06 -0.04 -0.04 2.71 2.72 1a0sR1 ASP 191 HB3 0.18 0.04 0.04 -0.04 2.70 2.92 1a0sR1 ASN 192 H -0.01 0.25 -0.62 -0.55 8.53 7.61 1a0sR1 ASN 192 HA 0.09 0.00 0.37 -0.75 4.76 4.47 1a0sR1 ASN 192 HB2 0.02 0.06 -0.09 -0.04 2.88 2.82 1a0sR1 ASN 192 HB3 0.02 0.16 0.08 -0.04 2.79 3.01 1a0sR1 ASN 192 HD21 -0.45 0.19 0.06 -0.04 7.03 6.78 1a0sR1 ASN 192 HD22 -0.10 0.04 -0.06 -0.04 7.74 7.58 1a0sR1 PHE 193 H -0.11 0.23 0.25 -0.55 8.34 8.16 1a0sR1 PHE 193 HA -0.04 0.13 0.53 -0.75 4.62 4.49 1a0sR1 PHE 193 HB2 0.07 -0.00 0.03 -0.04 3.15 3.20 1a0sR1 PHE 193 HB3 0.05 0.16 -0.15 -0.04 3.06 3.08 1a0sR1 PHE 193 HD2 0.15 0.13 -0.19 -0.04 7.28 7.32 1a0sR1 PHE 193 HE2 0.11 0.00 -0.14 -0.04 7.38 7.31 1a0sR1 PHE 193 HZ 0.06 -0.01 -0.14 -0.04 7.32 7.20 1a0sR1 ASP 194 H 0.05 0.19 0.07 -0.55 8.40 8.16 1a0sR1 ASP 194 HA -0.12 0.05 0.97 -0.75 4.63 4.77 1a0sR1 ASP 194 HB2 -0.16 0.09 -0.31 -0.04 2.71 2.28 1a0sR1 ASP 194 HB3 -0.13 0.00 -0.29 -0.04 2.70 2.23 1a0sR1 ILE 195 H -0.15 0.78 0.03 -0.55 8.25 8.36 1a0sR1 ILE 195 HA -0.46 0.14 0.68 -0.75 4.18 3.78 1a0sR1 ILE 195 HB -0.06 0.08 0.11 -0.04 1.89 1.97 1a0sR1 ILE 195 HG12 0.16 0.04 -0.14 -0.04 1.49 1.50 1a0sR1 ILE 195 HG13 0.03 -0.03 -0.36 -0.04 1.21 0.81 1a0sR1 ILE 195 HG23 0.08 -0.04 -0.11 -0.04 0.93 0.82 1a0sR1 ILE 195 HD13 0.14 0.01 -0.10 -0.04 0.88 0.89 1a0sR1 HIS 196 H -0.58 0.25 -0.16 -0.55 8.41 7.37 1a0sR1 HIS 196 HA -0.36 0.04 0.23 -0.75 4.63 3.79 1a0sR1 HIS 196 HB2 -0.37 0.03 -0.04 -0.04 3.26 2.84 1a0sR1 HIS 196 HB3 -1.37 0.01 -0.02 -0.04 3.20 1.78 1a0sR1 HIS 196 HD2 -0.08 -0.03 -0.11 -0.04 6.97 6.71 1a0sR1 HIS 196 HE1 0.13 0.04 -0.17 -0.04 7.75 7.70 1a0sR1 TRP 197 H -0.90 0.14 -0.21 -0.55 7.97 6.46 1a0sR1 TRP 197 HA -0.21 0.11 0.31 -0.75 4.62 4.07 1a0sR1 TRP 197 HB2 -0.12 0.04 -0.05 -0.04 3.23 3.07 1a0sR1 TRP 197 HB3 -0.08 -0.02 0.05 -0.04 3.23 3.13 1a0sR1 TRP 197 HD1 0.07 0.02 -0.05 -0.04 7.22 7.21 1a0sR1 TRP 197 HE1 -0.02 0.11 -0.06 -0.04 10.20 10.20 1a0sR1 TRP 197 HE3 -0.16 0.00 -0.11 -0.04 7.59 7.29 1a0sR1 TRP 197 HZ2 -0.58 -0.01 -0.08 -0.04 7.44 6.72 1a0sR1 TRP 197 HZ3 -0.40 0.02 -0.06 -0.04 7.13 6.66 1a0sR1 TRP 197 HH2 0.13 0.01 -0.10 -0.04 7.19 7.19 1a0sR1 ILE 198 H -0.14 0.25 -0.57 -0.55 8.25 7.24 1a0sR1 ILE 198 HA -0.13 0.21 0.37 -0.75 4.18 3.88 1a0sR1 ILE 198 HB -0.02 -0.07 -0.17 -0.04 1.89 1.59 1a0sR1 ILE 198 HG12 -0.13 0.04 -0.63 -0.04 1.49 0.74 1a0sR1 ILE 198 HG13 -0.02 -0.10 -0.52 -0.04 1.21 0.53 1a0sR1 ILE 198 HG23 -0.13 0.01 -0.23 -0.04 0.93 0.53 1a0sR1 ILE 198 HD13 -0.01 0.00 -0.25 -0.04 0.88 0.58 1a0sR1 ASP 199 H -0.28 0.33 -0.26 -0.55 8.40 7.63 1a0sR1 ASP 199 HA -0.23 -0.00 0.19 -0.75 4.63 3.84 1a0sR1 ASP 199 HB2 -0.16 -0.01 -0.15 -0.04 2.71 2.35 1a0sR1 ASP 199 HB3 -0.13 0.09 0.13 -0.04 2.70 2.76 1a0sR1 SER 200 H -0.17 0.27 -0.20 -0.55 8.46 7.82 1a0sR1 SER 200 HA -0.06 0.13 0.75 -0.75 4.49 4.55 1a0sR1 SER 200 HB2 -0.09 0.11 -0.27 -0.04 3.95 3.66 1a0sR1 SER 200 HB3 -0.10 -0.09 -0.18 -0.04 3.93 3.52 1a0sR1 ASP 201 H -0.16 0.15 -0.05 -0.55 8.40 7.80 1a0sR1 ASP 201 HA -0.15 -0.05 0.43 -0.75 4.63 4.11 1a0sR1 ASP 201 HB2 -0.14 -0.01 -0.26 -0.04 2.71 2.25 1a0sR1 ASP 201 HB3 -0.10 0.19 -0.20 -0.04 2.70 2.55 1a0sR1 VAL 202 H -0.29 0.69 0.41 -0.55 8.24 8.51 1a0sR1 VAL 202 HA -0.11 0.10 0.56 -0.75 4.13 3.93 1a0sR1 VAL 202 HB -1.16 0.04 0.06 -0.04 2.12 1.03 1a0sR1 VAL 202 HG13 -0.16 -0.01 -0.13 -0.04 0.97 0.63 1a0sR1 VAL 202 HG23 -0.04 -0.03 -0.22 -0.04 0.95 0.62 1a0sR1 VAL 203 H -0.34 0.26 0.19 -0.55 8.24 7.80 1a0sR1 VAL 203 HA -0.07 0.31 0.72 -0.75 4.13 4.34 1a0sR1 VAL 203 HB -0.10 -0.09 -0.04 -0.04 2.12 1.84 1a0sR1 VAL 203 HG13 -0.07 0.02 -0.09 -0.04 0.97 0.79 1a0sR1 VAL 203 HG23 -0.13 0.02 -0.25 -0.04 0.95 0.55 1a0sR1 PHE 204 H -0.03 0.61 0.04 -0.55 8.34 8.40 1a0sR1 PHE 204 HA -0.20 0.07 0.70 -0.75 4.62 4.44 1a0sR1 PHE 204 HB2 -0.21 -0.04 -0.33 -0.04 3.15 2.53 1a0sR1 PHE 204 HB3 -0.20 0.03 -0.17 -0.04 3.06 2.69 1a0sR1 PHE 204 HD2 -0.27 -0.01 -0.11 -0.04 7.28 6.84 1a0sR1 PHE 204 HE2 -0.79 0.01 -0.15 -0.04 7.38 6.42 1a0sR1 PHE 204 HZ -0.98 0.02 -0.15 -0.04 7.32 6.17 1a0sR1 LEU 205 H -0.35 0.13 -0.05 -0.55 8.37 7.55 1a0sR1 LEU 205 HA -0.47 0.22 0.75 -0.75 4.35 4.10 1a0sR1 LEU 205 HB2 -0.29 0.01 -0.08 -0.04 1.64 1.24 1a0sR1 LEU 205 HB3 -0.36 -0.11 0.05 -0.04 1.64 1.19 1a0sR1 LEU 205 HG -1.24 0.01 -0.29 -0.04 1.64 0.09 1a0sR1 LEU 205 HD13 -0.34 0.03 -0.14 -0.04 0.93 0.45 1a0sR1 LEU 205 HD23 -0.07 -0.02 -0.20 -0.04 0.89 0.57 1a0sR1 ALA 206 H -0.58 0.41 0.10 -0.55 8.40 7.78 1a0sR1 ALA 206 HA -0.41 0.21 0.62 -0.75 4.34 4.00 1a0sR1 ALA 206 HB3 -0.69 -0.00 -0.07 -0.04 1.41 0.60 1a0sR1 GLY 207 H 0.10 0.43 0.29 -0.55 8.43 8.70 1a0sR1 GLY 207 HA2 0.07 0.02 0.38 -0.51 4.01 3.97 1a0sR1 GLY 207 HA3 0.12 0.22 0.72 -0.51 4.01 4.57 1a0sR1 THR 208 H 0.14 0.65 0.40 -0.55 8.28 8.92 1a0sR1 THR 208 HA 0.19 0.30 1.11 -0.75 4.39 5.24 1a0sR1 THR 208 HB 0.08 0.00 0.15 -0.04 4.32 4.51 1a0sR1 THR 208 HG23 0.09 -0.02 -0.12 -0.04 1.22 1.14 1a0sR1 GLY 209 H 0.15 0.54 0.31 -0.55 8.43 8.88 1a0sR1 GLY 209 HA2 -0.06 -0.01 0.45 -0.51 4.01 3.89 1a0sR1 GLY 209 HA3 -0.15 0.39 0.78 -0.51 4.01 4.52 1a0sR1 GLY 210 H -0.60 0.60 0.44 -0.55 8.43 8.31 1a0sR1 GLY 210 HA2 -1.85 0.11 0.56 -0.51 4.01 2.32 1a0sR1 GLY 210 HA3 -0.72 0.04 0.54 -0.51 4.01 3.36 1a0sR1 GLY 211 H -1.47 0.56 0.43 -0.55 8.43 7.41 1a0sR1 GLY 211 HA2 -0.36 0.05 0.53 -0.51 4.01 3.72 1a0sR1 GLY 211 HA3 -0.40 0.05 0.65 -0.51 4.01 3.79 1a0sR1 ILE 212 H -0.03 0.60 0.43 -0.55 8.25 8.70 1a0sR1 ILE 212 HA 0.05 0.31 1.15 -0.75 4.18 4.93 1a0sR1 ILE 212 HB 0.06 -0.01 -0.10 -0.04 1.89 1.80 1a0sR1 ILE 212 HG12 0.21 0.06 -0.22 -0.04 1.49 1.50 1a0sR1 ILE 212 HG13 0.22 0.06 -0.13 -0.04 1.21 1.32 1a0sR1 ILE 212 HG23 0.25 -0.01 0.07 -0.04 0.93 1.20 1a0sR1 ILE 212 HD13 0.33 -0.01 -0.08 -0.04 0.88 1.08 1a0sR1 TYR 213 H 0.23 0.76 0.39 -0.55 8.29 9.11 1a0sR1 TYR 213 HA 0.10 0.08 1.05 -0.75 4.56 5.04 1a0sR1 TYR 213 HB2 0.10 0.04 0.16 -0.04 3.06 3.33 1a0sR1 TYR 213 HB3 0.03 0.01 0.02 -0.04 2.98 2.99 1a0sR1 TYR 213 HD2 0.09 0.04 -0.03 -0.04 7.15 7.22 1a0sR1 TYR 213 HE2 -0.30 0.00 -0.12 -0.04 6.85 6.40 1a0sR1 ASP 214 H 0.15 0.11 0.10 -0.55 8.40 8.21 1a0sR1 ASP 214 HA 0.00 -0.03 0.33 -0.75 4.63 4.18 1a0sR1 ASP 214 HB2 0.05 0.14 0.05 -0.04 2.71 2.91 1a0sR1 ASP 214 HB3 -0.02 -0.01 0.03 -0.04 2.70 2.66 1a0sR1 VAL 215 H -0.08 0.53 0.24 -0.55 8.24 8.38 1a0sR1 VAL 215 HA -0.33 0.28 0.84 -0.75 4.13 4.17 1a0sR1 VAL 215 HB -0.24 -0.06 0.19 -0.04 2.12 1.97 1a0sR1 VAL 215 HG13 -1.35 -0.01 -0.17 -0.04 0.97 -0.61 1a0sR1 VAL 215 HG23 0.05 0.00 -0.13 -0.04 0.95 0.83 1a0sR1 LYS 216 H -0.32 0.59 0.28 -0.55 8.42 8.42 1a0sR1 LYS 216 HA -0.21 0.15 0.97 -0.75 4.32 4.47 1a0sR1 LYS 216 HB2 -0.13 0.06 0.19 -0.04 1.87 1.96 1a0sR1 LYS 216 HB3 -0.06 -0.10 -0.04 -0.04 1.79 1.54 1a0sR1 LYS 216 HG2 -0.04 0.01 -0.04 -0.04 1.46 1.35 1a0sR1 LYS 216 HG3 -0.05 -0.03 -0.07 -0.04 1.46 1.27 1a0sR1 LYS 216 HD2 -0.05 -0.01 -0.09 -0.04 1.69 1.50 1a0sR1 LYS 216 HD3 -0.09 -0.06 -0.36 -0.04 1.68 1.12 1a0sR1 LYS 216 HE2 -0.08 0.06 0.06 -0.04 2.99 3.00 1a0sR1 LYS 216 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.90 1a0sR1 TRP 217 H 0.06 0.75 0.44 -0.55 7.97 8.68 1a0sR1 TRP 217 HA -0.02 0.14 0.86 -0.75 4.62 4.84 1a0sR1 TRP 217 HB2 0.01 0.01 0.10 -0.04 3.23 3.31 1a0sR1 TRP 217 HB3 -0.00 -0.03 0.10 -0.04 3.23 3.26 1a0sR1 TRP 217 HD1 0.06 0.06 -0.06 -0.04 7.22 7.24 1a0sR1 TRP 217 HE1 0.26 -0.03 -0.08 -0.04 10.20 10.31 1a0sR1 TRP 217 HE3 -0.04 -0.02 0.04 -0.04 7.59 7.52 1a0sR1 TRP 217 HZ2 0.28 -0.01 -0.05 -0.04 7.44 7.61 1a0sR1 TRP 217 HZ3 -0.09 -0.01 -0.00 -0.04 7.13 6.99 1a0sR1 TRP 217 HH2 -0.07 -0.00 -0.03 -0.04 7.19 7.04 1a0sR1 ASN 218 H 0.21 0.17 0.13 -0.55 8.53 8.50 1a0sR1 ASN 218 HA 0.09 0.05 0.30 -0.75 4.76 4.44 1a0sR1 ASN 218 HB2 0.06 0.05 0.14 -0.04 2.88 3.09 1a0sR1 ASN 218 HB3 0.08 -0.01 0.06 -0.04 2.79 2.89 1a0sR1 ASN 218 HD21 0.08 0.04 -0.15 -0.04 7.03 6.95 1a0sR1 ASN 218 HD22 0.06 -0.01 -0.11 -0.04 7.74 7.63 1a0sR1 ASP 219 H 0.08 0.02 -1.01 -0.55 8.40 6.94 1a0sR1 ASP 219 HA 0.03 -0.04 0.22 -0.75 4.63 4.09 1a0sR1 ASP 219 HB2 0.03 0.17 0.06 -0.04 2.71 2.93 1a0sR1 ASP 219 HB3 0.02 -0.00 0.17 -0.04 2.70 2.84 1a0sR1 GLY 220 H 0.09 0.03 0.13 -0.55 8.43 8.14 1a0sR1 GLY 220 HA2 0.05 0.05 0.45 -0.51 4.01 4.05 1a0sR1 GLY 220 HA3 0.06 0.08 0.30 -0.51 4.01 3.93 1a0sR1 LEU 221 H 0.12 0.02 0.17 -0.55 8.37 8.14 1a0sR1 LEU 221 HA 0.16 0.40 0.96 -0.75 4.35 5.12 1a0sR1 LEU 221 HB2 0.14 0.01 -0.17 -0.04 1.64 1.58 1a0sR1 LEU 221 HB3 0.32 -0.11 0.19 -0.04 1.64 2.00 1a0sR1 LEU 221 HG 0.07 -0.04 -0.03 -0.04 1.64 1.59 1a0sR1 LEU 221 HD13 0.36 0.01 -0.15 -0.04 0.93 1.11 1a0sR1 LEU 221 HD23 0.09 0.05 -0.05 -0.04 0.89 0.94 1a0sR1 ARG 222 H 0.17 0.45 0.31 -0.55 8.46 8.84 1a0sR1 ARG 222 HA -0.02 0.36 1.13 -0.75 4.34 5.06 1a0sR1 ARG 222 HB2 0.02 -0.05 0.01 -0.04 1.90 1.84 1a0sR1 ARG 222 HB3 -0.02 -0.01 -0.02 -0.04 1.80 1.71 1a0sR1 ARG 222 HG2 0.05 -0.02 0.01 -0.04 1.67 1.66 1a0sR1 ARG 222 HG3 0.12 0.00 0.11 -0.04 1.67 1.87 1a0sR1 ARG 222 HD2 -0.07 0.01 -0.05 -0.04 3.22 3.06 1a0sR1 ARG 222 HD3 -0.11 0.03 -0.05 -0.04 3.22 3.06 1a0sR1 SER 223 H -0.04 0.37 0.38 -0.55 8.46 8.62 1a0sR1 SER 223 HA 0.07 0.39 1.15 -0.75 4.49 5.35 1a0sR1 SER 223 HB2 0.15 -0.03 0.07 -0.04 3.95 4.10 1a0sR1 SER 223 HB3 -0.38 0.02 0.04 -0.04 3.93 3.57 1a0sR1 ASN 224 H -0.29 0.68 0.48 -0.55 8.53 8.84 1a0sR1 ASN 224 HA -0.03 0.29 1.08 -0.75 4.76 5.35 1a0sR1 ASN 224 HB2 0.08 -0.07 0.14 -0.04 2.88 2.99 1a0sR1 ASN 224 HB3 0.14 0.06 0.08 -0.04 2.79 3.02 1a0sR1 ASN 224 HD21 0.23 0.02 -0.07 -0.04 7.03 7.18 1a0sR1 ASN 224 HD22 0.35 -0.02 -0.05 -0.04 7.74 7.98 1a0sR1 PHE 225 H 0.08 0.50 0.37 -0.55 8.34 8.74 1a0sR1 PHE 225 HA 0.05 0.35 1.10 -0.75 4.62 5.37 1a0sR1 PHE 225 HB2 0.05 -0.04 0.17 -0.04 3.15 3.28 1a0sR1 PHE 225 HB3 0.05 0.04 0.13 -0.04 3.06 3.24 1a0sR1 PHE 225 HD2 0.10 0.04 0.02 -0.04 7.28 7.40 1a0sR1 PHE 225 HE2 0.26 0.01 -0.05 -0.04 7.38 7.55 1a0sR1 PHE 225 HZ 0.63 0.01 -0.06 -0.04 7.32 7.86 1a0sR1 SER 226 H 0.17 0.53 0.39 -0.55 8.46 9.01 1a0sR1 SER 226 HA -0.02 0.13 0.74 -0.75 4.49 4.59 1a0sR1 SER 226 HB2 0.14 0.07 -0.01 -0.04 3.95 4.12 1a0sR1 SER 226 HB3 0.24 -0.01 -0.11 -0.04 3.93 4.01 1a0sR1 LEU 227 H -0.17 0.69 0.38 -0.55 8.37 8.72 1a0sR1 LEU 227 HA 0.08 0.35 1.11 -0.75 4.35 5.14 1a0sR1 LEU 227 HB2 -0.04 -0.01 0.06 -0.04 1.64 1.61 1a0sR1 LEU 227 HB3 -0.12 -0.04 0.24 -0.04 1.64 1.67 1a0sR1 LEU 227 HG 0.06 0.01 -0.31 -0.04 1.64 1.36 1a0sR1 LEU 227 HD13 0.05 0.03 -0.02 -0.04 0.93 0.96 1a0sR1 LEU 227 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.70 1a0sR1 TYR 228 H 0.26 0.62 0.29 -0.55 8.29 8.91 1a0sR1 TYR 228 HA 0.13 0.16 0.77 -0.75 4.56 4.87 1a0sR1 TYR 228 HB2 0.04 -0.02 -0.03 -0.04 3.06 3.01 1a0sR1 TYR 228 HB3 0.02 0.12 -0.24 -0.04 2.98 2.83 1a0sR1 TYR 228 HD2 0.10 -0.02 -0.47 -0.04 7.15 6.73 1a0sR1 TYR 228 HE2 0.03 0.04 -0.29 -0.04 6.85 6.58 1a0sR1 GLY 229 H 0.16 0.77 0.38 -0.55 8.43 9.19 1a0sR1 GLY 229 HA2 -0.18 0.27 1.18 -0.51 4.01 4.78 1a0sR1 GLY 229 HA3 -0.05 -0.01 0.45 -0.51 4.01 3.89 1a0sR1 ARG 230 H -0.37 0.66 0.44 -0.55 8.46 8.64 1a0sR1 ARG 230 HA -0.12 0.11 0.80 -0.75 4.34 4.37 1a0sR1 ARG 230 HB2 -0.34 0.02 0.06 -0.04 1.90 1.61 1a0sR1 ARG 230 HB3 -0.20 -0.03 0.20 -0.04 1.80 1.72 1a0sR1 ARG 230 HG2 -0.07 0.02 0.03 -0.04 1.67 1.60 1a0sR1 ARG 230 HG3 -0.11 -0.08 -0.33 -0.04 1.67 1.12 1a0sR1 ARG 230 HD2 -0.13 0.10 -0.07 -0.04 3.22 3.08 1a0sR1 ARG 230 HD3 -0.13 0.21 -0.19 -0.04 3.22 3.07 1a0sR1 ASN 231 H -0.18 0.25 0.23 -0.55 8.53 8.28 1a0sR1 ASN 231 HA -0.23 0.31 1.17 -0.75 4.76 5.25 1a0sR1 ASN 231 HB2 -0.05 -0.06 0.06 -0.04 2.88 2.79 1a0sR1 ASN 231 HB3 -0.03 0.09 -0.09 -0.04 2.79 2.71 1a0sR1 ASN 231 HD21 -0.05 -0.05 -0.12 -0.04 7.03 6.77 1a0sR1 ASN 231 HD22 -0.05 0.11 -0.13 -0.04 7.74 7.63 1a0sR1 PHE 232 H -0.01 0.75 0.35 -0.55 8.34 8.87 1a0sR1 PHE 232 HA -0.02 0.13 0.89 -0.75 4.62 4.87 1a0sR1 PHE 232 HB2 -0.02 -0.00 0.04 -0.04 3.15 3.13 1a0sR1 PHE 232 HB3 -0.01 -0.02 -0.00 -0.04 3.06 2.98 1a0sR1 PHE 232 HD2 -0.02 0.05 -0.09 -0.04 7.28 7.17 1a0sR1 PHE 232 HE2 -0.02 -0.04 -0.36 -0.04 7.38 6.92 1a0sR1 PHE 232 HZ -0.03 -0.04 -0.38 -0.04 7.32 6.83 1a0sR1 GLY 233 H 0.13 0.05 0.13 -0.55 8.43 8.19 1a0sR1 GLY 233 HA2 0.04 -0.06 0.35 -0.51 4.01 3.83 1a0sR1 GLY 233 HA3 0.06 0.41 0.53 -0.51 4.01 4.50 1a0sR1 ASP 234 H 0.02 0.28 0.23 -0.55 8.40 8.38 1a0sR1 ASP 234 HA 0.02 0.06 0.63 -0.75 4.63 4.57 1a0sR1 ASP 234 HB2 0.01 0.02 0.13 -0.04 2.71 2.83 1a0sR1 ASP 234 HB3 0.01 0.02 0.21 -0.04 2.70 2.90 1a0sR1 ILE 235 H 0.02 0.19 0.14 -0.55 8.25 8.04 1a0sR1 ILE 235 HA 0.01 0.13 0.19 -0.75 4.18 3.76 1a0sR1 ILE 235 HB 0.01 0.05 0.07 -0.04 1.89 1.98 1a0sR1 ILE 235 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.42 1a0sR1 ILE 235 HG13 0.01 0.01 -0.06 -0.04 1.21 1.13 1a0sR1 ILE 235 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.85 1a0sR1 ILE 235 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 1a0sR1 ASP 236 H 0.01 -0.02 -0.35 -0.55 8.40 7.48 1a0sR1 ASP 236 HA 0.01 0.13 0.40 -0.75 4.63 4.42 1a0sR1 ASP 236 HB2 0.01 -0.05 -0.00 -0.04 2.71 2.63 1a0sR1 ASP 236 HB3 0.01 0.02 -0.02 -0.04 2.70 2.66 1a0sR1 ASP 237 H 0.01 0.17 -0.26 -0.55 8.40 7.78 1a0sR1 ASP 237 HA 0.01 0.07 0.64 -0.75 4.63 4.60 1a0sR1 ASP 237 HB2 0.01 -0.04 0.08 -0.04 2.71 2.72 1a0sR1 ASP 237 HB3 0.01 0.07 0.17 -0.04 2.70 2.91 1a0sR1 SER 238 H 0.01 0.23 0.15 -0.55 8.46 8.30 1a0sR1 SER 238 HA 0.02 0.16 0.31 -0.75 4.49 4.23 1a0sR1 SER 238 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 1a0sR1 SER 238 HB3 0.01 0.05 0.10 -0.04 3.93 4.05 1a0sR1 SER 239 H 0.01 -0.01 -0.36 -0.55 8.46 7.56 1a0sR1 SER 239 HA 0.01 0.20 0.75 -0.75 4.49 4.70 1a0sR1 SER 239 HB2 0.01 0.02 0.12 -0.04 3.95 4.06 1a0sR1 SER 239 HB3 0.01 -0.04 0.03 -0.04 3.93 3.89 1a0sR1 ASN 240 H 0.02 0.28 -0.26 -0.55 8.53 8.02 1a0sR1 ASN 240 HA 0.02 0.09 0.76 -0.75 4.76 4.87 1a0sR1 ASN 240 HB2 0.01 0.34 -0.02 -0.04 2.88 3.17 1a0sR1 ASN 240 HB3 0.01 -0.07 0.15 -0.04 2.79 2.84 1a0sR1 ASN 240 HD21 0.00 -0.00 0.07 -0.04 7.03 7.06 1a0sR1 ASN 240 HD22 0.01 -0.02 0.11 -0.04 7.74 7.80 1a0sR1 SER 241 H 0.03 0.27 -0.29 -0.55 8.46 7.92 1a0sR1 SER 241 HA 0.05 0.29 0.85 -0.75 4.49 4.93 1a0sR1 SER 241 HB2 0.02 0.32 -0.29 -0.04 3.95 3.96 1a0sR1 SER 241 HB3 0.02 -0.05 -0.05 -0.04 3.93 3.80 1a0sR1 VAL 242 H 0.07 0.50 0.21 -0.55 8.24 8.47 1a0sR1 VAL 242 HA 0.03 0.16 0.83 -0.75 4.13 4.40 1a0sR1 VAL 242 HB 0.15 -0.08 -0.12 -0.04 2.12 2.03 1a0sR1 VAL 242 HG13 0.12 -0.03 -0.31 -0.04 0.97 0.71 1a0sR1 VAL 242 HG23 0.06 0.03 -0.24 -0.04 0.95 0.76 1a0sR1 GLN 243 H -0.02 0.17 0.18 -0.55 8.47 8.26 1a0sR1 GLN 243 HA -0.24 0.32 1.09 -0.75 4.36 4.77 1a0sR1 GLN 243 HB2 -0.02 -0.05 0.18 -0.04 2.15 2.22 1a0sR1 GLN 243 HB3 -0.48 0.01 0.05 -0.04 2.02 1.57 1a0sR1 GLN 243 HG2 -0.13 0.08 0.01 -0.04 2.40 2.32 1a0sR1 GLN 243 HG3 -0.04 -0.03 -0.10 -0.04 2.39 2.18 1a0sR1 GLN 243 HE21 0.06 -0.02 -0.02 -0.04 6.97 6.95 1a0sR1 GLN 243 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 1a0sR1 ASN 244 H -0.49 0.69 0.21 -0.55 8.53 8.41 1a0sR1 ASN 244 HA -0.20 0.21 0.96 -0.75 4.76 4.98 1a0sR1 ASN 244 HB2 -0.83 -0.02 -0.19 -0.04 2.88 1.80 1a0sR1 ASN 244 HB3 -0.61 -0.01 -0.01 -0.04 2.79 2.12 1a0sR1 ASN 244 HD21 0.01 -0.11 -0.21 -0.04 7.03 6.69 1a0sR1 ASN 244 HD22 -0.27 0.24 -0.09 -0.04 7.74 7.58 1a0sR1 TYR 245 H 0.01 0.67 0.32 -0.55 8.29 8.74 1a0sR1 TYR 245 HA -0.01 0.28 1.14 -0.75 4.56 5.21 1a0sR1 TYR 245 HB2 -0.00 0.03 0.19 -0.04 3.06 3.24 1a0sR1 TYR 245 HB3 0.00 -0.01 0.04 -0.04 2.98 2.97 1a0sR1 TYR 245 HD2 -0.01 0.05 -0.03 -0.04 7.15 7.12 1a0sR1 TYR 245 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78 1a0sR1 ILE 246 H 0.18 0.63 0.37 -0.55 8.25 8.87 1a0sR1 ILE 246 HA 0.07 0.28 1.11 -0.75 4.18 4.89 1a0sR1 ILE 246 HB 0.10 -0.05 0.09 -0.04 1.89 1.99 1a0sR1 ILE 246 HG12 -0.02 -0.06 -0.29 -0.04 1.49 1.08 1a0sR1 ILE 246 HG13 -0.01 -0.12 -0.74 -0.04 1.21 0.29 1a0sR1 ILE 246 HG23 0.01 -0.02 -0.30 -0.04 0.93 0.57 1a0sR1 ILE 246 HD13 -0.07 0.02 -0.24 -0.04 0.88 0.54 1a0sR1 LEU 247 H 0.08 0.73 0.41 -0.55 8.37 9.03 1a0sR1 LEU 247 HA 0.10 0.30 1.11 -0.75 4.35 5.11 1a0sR1 LEU 247 HB2 0.07 0.02 0.25 -0.04 1.64 1.93 1a0sR1 LEU 247 HB3 0.08 -0.01 0.05 -0.04 1.64 1.72 1a0sR1 LEU 247 HG 0.04 -0.03 -0.03 -0.04 1.64 1.58 1a0sR1 LEU 247 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 1a0sR1 LEU 247 HD23 0.05 0.04 0.11 -0.04 0.89 1.04 1a0sR1 THR 248 H 0.13 0.50 0.36 -0.55 8.28 8.72 1a0sR1 THR 248 HA 0.08 0.34 1.10 -0.75 4.39 5.15 1a0sR1 THR 248 HB 0.04 0.01 -0.13 -0.04 4.32 4.20 1a0sR1 THR 248 HG23 0.12 -0.02 -0.28 -0.04 1.22 1.00 1a0sR1 MET 249 H 0.03 0.61 0.39 -0.55 8.47 8.95 1a0sR1 MET 249 HA -0.16 0.31 1.05 -0.75 4.52 4.97 1a0sR1 MET 249 HB2 -0.14 0.01 0.15 -0.04 2.15 2.12 1a0sR1 MET 249 HB3 0.28 -0.01 0.12 -0.04 2.03 2.38 1a0sR1 MET 249 HG2 0.10 0.14 0.28 -0.04 2.63 3.10 1a0sR1 MET 249 HG3 0.01 -0.04 0.14 -0.04 2.56 2.63 1a0sR1 MET 249 HE3 0.14 0.00 0.02 -0.04 2.10 2.22 1a0sR1 ASN 250 H -0.41 0.77 0.37 -0.55 8.53 8.72 1a0sR1 ASN 250 HA -0.25 0.17 1.02 -0.75 4.76 4.95 1a0sR1 ASN 250 HB2 -0.02 -0.02 -0.06 -0.04 2.88 2.74 1a0sR1 ASN 250 HB3 0.05 -0.10 0.16 -0.04 2.79 2.87 1a0sR1 ASN 250 HD21 0.16 0.07 -0.14 -0.04 7.03 7.08 1a0sR1 ASN 250 HD22 0.18 -0.08 -0.12 -0.04 7.74 7.67 1a0sR1 HIS 251 H -0.27 0.66 0.31 -0.55 8.41 8.57 1a0sR1 HIS 251 HA -0.00 0.27 1.30 -0.75 4.63 5.45 1a0sR1 HIS 251 HB2 -0.06 0.02 0.19 -0.04 3.26 3.37 1a0sR1 HIS 251 HB3 0.03 0.02 0.02 -0.04 3.20 3.23 1a0sR1 HIS 251 HD2 0.01 0.07 0.01 -0.04 6.97 7.01 1a0sR1 HIS 251 HE1 0.34 -0.01 -0.05 -0.04 7.75 7.99 1a0sR1 PHE 252 H 0.31 0.77 0.40 -0.55 8.34 9.27 1a0sR1 PHE 252 HA 0.05 0.34 1.13 -0.75 4.62 5.39 1a0sR1 PHE 252 HB2 0.01 -0.11 0.14 -0.04 3.15 3.15 1a0sR1 PHE 252 HB3 -0.03 0.08 -0.01 -0.04 3.06 3.07 1a0sR1 PHE 252 HD2 -0.07 0.09 -0.18 -0.04 7.28 7.07 1a0sR1 PHE 252 HE2 -0.12 -0.02 -0.16 -0.04 7.38 7.04 1a0sR1 PHE 252 HZ -0.03 0.00 -0.13 -0.04 7.32 7.13 1a0sR1 ALA 253 H 0.13 0.74 0.17 -0.55 8.40 8.89 1a0sR1 ALA 253 HA 0.10 0.26 0.98 -0.75 4.34 4.93 1a0sR1 ALA 253 HB3 0.06 -0.01 0.10 -0.04 1.41 1.52 1a0sR1 GLY 254 H 0.07 0.17 0.06 -0.55 8.43 8.19 1a0sR1 GLY 254 HA2 0.04 0.02 0.37 -0.51 4.01 3.94 1a0sR1 GLY 254 HA3 0.05 0.11 0.66 -0.51 4.01 4.32 1a0sR1 PRO 255 HA 0.08 0.18 0.65 -0.51 4.44 4.84 1a0sR1 PRO 255 HB2 0.05 -0.11 0.07 -0.04 2.28 2.26 1a0sR1 PRO 255 HB3 0.04 0.04 0.19 -0.04 2.02 2.24 1a0sR1 PRO 255 HG2 0.05 0.05 0.06 -0.04 2.03 2.15 1a0sR1 PRO 255 HG3 0.03 -0.00 0.11 -0.04 2.03 2.13 1a0sR1 PRO 255 HD2 0.05 0.24 0.42 -0.04 3.68 4.35 1a0sR1 PRO 255 HD3 0.04 0.07 0.26 -0.04 3.65 3.97 1a0sR1 LEU 256 H 0.08 0.35 -0.27 -0.55 8.37 7.99 1a0sR1 LEU 256 HA 0.10 0.30 0.91 -0.75 4.35 4.91 1a0sR1 LEU 256 HB2 0.05 -0.03 0.15 -0.04 1.64 1.77 1a0sR1 LEU 256 HB3 0.06 -0.01 0.13 -0.04 1.64 1.77 1a0sR1 LEU 256 HG 0.04 0.04 0.01 -0.04 1.64 1.69 1a0sR1 LEU 256 HD13 0.04 0.01 0.03 -0.04 0.93 0.97 1a0sR1 LEU 256 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 1a0sR1 GLN 257 H 0.08 0.62 0.46 -0.55 8.47 9.08 1a0sR1 GLN 257 HA -0.18 0.34 1.18 -0.75 4.36 4.95 1a0sR1 GLN 257 HB2 0.07 0.04 -0.14 -0.04 2.15 2.07 1a0sR1 GLN 257 HB3 0.15 -0.11 0.10 -0.04 2.02 2.12 1a0sR1 GLN 257 HG2 -0.18 -0.03 -0.33 -0.04 2.40 1.82 1a0sR1 GLN 257 HG3 -0.99 0.06 -0.07 -0.04 2.39 1.35 1a0sR1 GLN 257 HE21 0.26 0.04 -0.13 -0.04 6.97 7.10 1a0sR1 GLN 257 HE22 -0.13 -0.05 -0.15 -0.04 7.69 7.31 1a0sR1 MET 258 H -0.18 0.66 0.34 -0.55 8.47 8.74 1a0sR1 MET 258 HA 0.01 0.40 1.16 -0.75 4.52 5.33 1a0sR1 MET 258 HB2 0.02 -0.02 -0.05 -0.04 2.15 2.06 1a0sR1 MET 258 HB3 0.07 -0.06 0.19 -0.04 2.03 2.19 1a0sR1 MET 258 HG2 0.06 0.00 -0.11 -0.04 2.63 2.55 1a0sR1 MET 258 HG3 0.04 0.06 0.14 -0.04 2.56 2.76 1a0sR1 MET 258 HE3 0.09 -0.01 -0.04 -0.04 2.10 2.10 1a0sR1 MET 259 H 0.02 0.58 0.38 -0.55 8.47 8.91 1a0sR1 MET 259 HA -0.06 0.28 1.20 -0.75 4.52 5.18 1a0sR1 MET 259 HB2 -0.02 -0.03 0.01 -0.04 2.15 2.07 1a0sR1 MET 259 HB3 0.06 -0.04 0.15 -0.04 2.03 2.16 1a0sR1 MET 259 HG2 0.04 0.01 -0.24 -0.04 2.63 2.40 1a0sR1 MET 259 HG3 -0.02 0.00 -0.06 -0.04 2.56 2.45 1a0sR1 MET 259 HE3 -0.01 -0.02 -0.19 -0.04 2.10 1.84 1a0sR1 VAL 260 H 0.01 0.60 0.40 -0.55 8.24 8.70 1a0sR1 VAL 260 HA 0.08 0.30 1.19 -0.75 4.13 4.94 1a0sR1 VAL 260 HB 0.09 -0.05 0.22 -0.04 2.12 2.33 1a0sR1 VAL 260 HG13 0.07 0.01 0.01 -0.04 0.97 1.01 1a0sR1 VAL 260 HG23 0.07 -0.00 -0.14 -0.04 0.95 0.84 1a0sR1 SER 261 H 0.10 0.78 0.41 -0.55 8.46 9.21 1a0sR1 SER 261 HA 0.06 0.35 1.33 -0.75 4.49 5.48 1a0sR1 SER 261 HB2 0.04 -0.07 -0.04 -0.04 3.95 3.84 1a0sR1 SER 261 HB3 0.02 0.03 -0.13 -0.04 3.93 3.81 1a0sR1 GLY 262 H 0.06 0.76 0.45 -0.55 8.43 9.16 1a0sR1 GLY 262 HA2 0.05 0.20 1.11 -0.51 4.01 4.86 1a0sR1 GLY 262 HA3 0.06 -0.01 0.44 -0.51 4.01 3.99 1a0sR1 LEU 263 H 0.05 0.60 0.30 -0.55 8.37 8.77 1a0sR1 LEU 263 HA 0.06 0.42 1.26 -0.75 4.35 5.33 1a0sR1 LEU 263 HB2 0.05 -0.03 -0.19 -0.04 1.64 1.42 1a0sR1 LEU 263 HB3 0.02 0.09 -0.06 -0.04 1.64 1.65 1a0sR1 LEU 263 HG 0.03 -0.16 -0.31 -0.04 1.64 1.16 1a0sR1 LEU 263 HD13 0.01 0.03 -0.31 -0.04 0.93 0.62 1a0sR1 LEU 263 HD23 0.03 0.01 -0.44 -0.04 0.89 0.44 1a0sR1 ARG 264 H 0.07 0.64 0.28 -0.55 8.46 8.90 1a0sR1 ARG 264 HA 0.07 0.17 0.74 -0.75 4.34 4.56 1a0sR1 ARG 264 HB2 0.06 0.05 -0.00 -0.04 1.90 1.97 1a0sR1 ARG 264 HB3 0.09 -0.02 0.08 -0.04 1.80 1.91 1a0sR1 ARG 264 HG2 0.09 -0.09 -0.20 -0.04 1.67 1.42 1a0sR1 ARG 264 HG3 0.06 0.13 0.03 -0.04 1.67 1.85 1a0sR1 ARG 264 HD2 0.05 0.00 0.02 -0.04 3.22 3.24 1a0sR1 ARG 264 HD3 0.05 -0.01 -0.00 -0.04 3.22 3.22 1a0sR1 ALA 265 H 0.09 0.53 0.09 -0.55 8.40 8.57 1a0sR1 ALA 265 HA 0.04 0.40 1.03 -0.75 4.34 5.05 1a0sR1 ALA 265 HB3 0.18 -0.01 -0.02 -0.04 1.41 1.51 1a0sR1 LYS 266 H 0.08 0.20 0.09 -0.55 8.42 8.24 1a0sR1 LYS 266 HA 0.06 -0.04 0.48 -0.75 4.32 4.06 1a0sR1 LYS 266 HB2 0.06 0.02 0.14 -0.04 1.87 2.05 1a0sR1 LYS 266 HB3 0.06 0.04 0.12 -0.04 1.79 1.97 1a0sR1 LYS 266 HG2 0.04 0.03 -0.15 -0.04 1.46 1.34 1a0sR1 LYS 266 HG3 0.04 -0.04 0.07 -0.04 1.46 1.48 1a0sR1 LYS 266 HD2 0.04 0.00 0.03 -0.04 1.69 1.72 1a0sR1 LYS 266 HD3 0.04 0.03 -0.01 -0.04 1.68 1.69 1a0sR1 LYS 266 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1a0sR1 LYS 266 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1a0sR1 ASP 267 H 0.04 0.09 0.22 -0.55 8.40 8.20 1a0sR1 ASP 267 HA 0.03 -0.04 0.35 -0.75 4.63 4.22 1a0sR1 ASP 267 HB2 0.04 0.20 -0.10 -0.04 2.71 2.80 1a0sR1 ASP 267 HB3 0.03 -0.01 0.15 -0.04 2.70 2.83 1a0sR1 ASN 268 H 0.06 0.24 -0.11 -0.55 8.53 8.17 1a0sR1 ASN 268 HA 0.08 0.10 0.38 -0.75 4.76 4.56 1a0sR1 ASN 268 HB2 0.14 0.09 0.09 -0.04 2.88 3.16 1a0sR1 ASN 268 HB3 0.04 0.08 0.02 -0.04 2.79 2.88 1a0sR1 ASN 268 HD21 -0.30 0.33 0.10 -0.04 7.03 7.12 1a0sR1 ASN 268 HD22 -0.07 0.52 0.03 -0.04 7.74 8.17 1a0sR1 ASP 269 H 0.02 0.06 -0.19 -0.55 8.40 7.74 1a0sR1 ASP 269 HA -0.00 -0.07 0.22 -0.75 4.63 4.02 1a0sR1 ASP 269 HB2 0.00 0.12 0.07 -0.04 2.71 2.87 1a0sR1 ASP 269 HB3 0.00 0.40 -0.01 -0.04 2.70 3.05 1a0sR1 GLU 270 H 0.02 0.27 -0.91 -0.55 8.60 7.44 1a0sR1 GLU 270 HA 0.01 0.19 0.96 -0.75 4.29 4.70 1a0sR1 GLU 270 HB2 0.02 0.03 0.04 -0.04 2.09 2.14 1a0sR1 GLU 270 HB3 0.01 0.02 0.17 -0.04 1.99 2.16 1a0sR1 GLU 270 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 1a0sR1 GLU 270 HG3 0.01 -0.05 -0.31 -0.04 2.34 1.95 1a0sR1 ARG 271 H 0.01 0.28 -0.16 -0.55 8.46 8.04 1a0sR1 ARG 271 HA 0.02 0.27 0.62 -0.75 4.34 4.50 1a0sR1 ARG 271 HB2 0.01 -0.07 0.14 -0.04 1.90 1.94 1a0sR1 ARG 271 HB3 0.01 -0.06 -0.02 -0.04 1.80 1.69 1a0sR1 ARG 271 HG2 0.04 0.07 -0.17 -0.04 1.67 1.57 1a0sR1 ARG 271 HG3 0.04 0.15 0.03 -0.04 1.67 1.85 1a0sR1 ARG 271 HD2 0.04 -0.01 -0.31 -0.04 3.22 2.90 1a0sR1 ARG 271 HD3 0.08 -0.02 -0.40 -0.04 3.22 2.84 1a0sR1 LYS 272 H 0.01 0.59 0.32 -0.55 8.42 8.78 1a0sR1 LYS 272 HA 0.00 0.13 0.91 -0.75 4.32 4.61 1a0sR1 LYS 272 HB2 0.01 -0.03 0.06 -0.04 1.87 1.86 1a0sR1 LYS 272 HB3 0.00 -0.03 -0.20 -0.04 1.79 1.53 1a0sR1 LYS 272 HG2 0.01 -0.07 -0.31 -0.04 1.46 1.05 1a0sR1 LYS 272 HG3 0.01 0.16 -0.08 -0.04 1.46 1.51 1a0sR1 LYS 272 HD2 0.01 -0.05 0.01 -0.04 1.69 1.61 1a0sR1 LYS 272 HD3 0.00 0.12 -0.03 -0.04 1.68 1.74 1a0sR1 LYS 272 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.87 1a0sR1 LYS 272 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 1a0sR1 ASP 273 H -0.00 0.45 0.12 -0.55 8.40 8.42 1a0sR1 ASP 273 HA -0.00 0.11 0.46 -0.75 4.63 4.44 1a0sR1 ASP 273 HB2 -0.01 -0.10 0.17 -0.04 2.71 2.73 1a0sR1 ASP 273 HB3 -0.01 0.08 0.08 -0.04 2.70 2.81 1a0sR1 SER 274 H -0.00 0.12 0.13 -0.55 8.46 8.16 1a0sR1 SER 274 HA 0.00 0.11 0.28 -0.75 4.49 4.13 1a0sR1 SER 274 HB2 -0.00 0.06 0.05 -0.04 3.95 4.01 1a0sR1 SER 274 HB3 -0.00 -0.00 0.12 -0.04 3.93 4.01 1a0sR1 ASN 275 H -0.00 -0.06 -0.35 -0.55 8.53 7.57 1a0sR1 ASN 275 HA -0.00 0.11 0.46 -0.75 4.76 4.57 1a0sR1 ASN 275 HB2 -0.01 -0.17 0.08 -0.04 2.88 2.75 1a0sR1 ASN 275 HB3 -0.00 0.06 -0.04 -0.04 2.79 2.76 1a0sR1 ASN 275 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.99 1a0sR1 ASN 275 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 1a0sR1 GLY 276 H -0.00 -0.12 -0.03 -0.55 8.43 7.73 1a0sR1 GLY 276 HA2 0.00 0.11 0.19 -0.51 4.01 3.80 1a0sR1 GLY 276 HA3 0.00 0.15 0.67 -0.51 4.01 4.32 1a0sR1 ASN 277 H -0.00 -0.19 0.09 -0.55 8.53 7.88 1a0sR1 ASN 277 HA -0.00 0.18 0.63 -0.75 4.76 4.81 1a0sR1 ASN 277 HB2 -0.01 -0.02 -0.05 -0.04 2.88 2.77 1a0sR1 ASN 277 HB3 -0.00 0.07 0.09 -0.04 2.79 2.90 1a0sR1 ASN 277 HD21 -0.01 0.05 -0.04 -0.04 7.03 6.99 1a0sR1 ASN 277 HD22 -0.01 -0.06 0.00 -0.04 7.74 7.63 1a0sR1 LEU 278 H 0.00 0.13 0.12 -0.55 8.37 8.07 1a0sR1 LEU 278 HA 0.00 0.24 0.54 -0.75 4.35 4.38 1a0sR1 LEU 278 HB2 0.00 -0.01 0.04 -0.04 1.64 1.64 1a0sR1 LEU 278 HB3 0.00 -0.07 -0.08 -0.04 1.64 1.45 1a0sR1 LEU 278 HG 0.00 -0.04 0.04 -0.04 1.64 1.60 1a0sR1 LEU 278 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 1a0sR1 LEU 278 HD23 0.01 0.06 -0.04 -0.04 0.89 0.88 1a0sR1 ALA 279 H -0.00 0.86 0.35 -0.55 8.40 9.06 1a0sR1 ALA 279 HA -0.01 -0.00 0.45 -0.75 4.34 4.02 1a0sR1 ALA 279 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.35 1a0sR1 LYS 280 H -0.00 0.06 -0.11 -0.55 8.42 7.81 1a0sR1 LYS 280 HA 0.01 0.24 0.82 -0.75 4.32 4.64 1a0sR1 LYS 280 HB2 -0.02 0.01 -0.07 -0.04 1.87 1.75 1a0sR1 LYS 280 HB3 -0.01 -0.16 -0.02 -0.04 1.79 1.56 1a0sR1 LYS 280 HG2 0.02 0.13 0.01 -0.04 1.46 1.59 1a0sR1 LYS 280 HG3 -0.00 -0.00 -0.04 -0.04 1.46 1.38 1a0sR1 LYS 280 HD2 0.02 -0.08 -0.11 -0.04 1.69 1.48 1a0sR1 LYS 280 HD3 0.05 -0.02 0.08 -0.04 1.68 1.75 1a0sR1 LYS 280 HE2 0.20 -0.07 0.05 -0.04 2.99 3.12 1a0sR1 LYS 280 HE3 0.07 0.04 0.09 -0.04 2.99 3.15 1a0sR1 GLY 281 H -0.00 0.18 0.14 -0.55 8.43 8.20 1a0sR1 GLY 281 HA2 0.00 0.23 0.52 -0.51 4.01 4.26 1a0sR1 GLY 281 HA3 0.01 0.17 0.61 -0.51 4.01 4.29 1a0sR1 ASP 282 H 0.01 0.29 -0.51 -0.55 8.40 7.64 1a0sR1 ASP 282 HA -0.00 0.21 0.90 -0.75 4.63 4.98 1a0sR1 ASP 282 HB2 0.00 -0.05 0.18 -0.04 2.71 2.79 1a0sR1 ASP 282 HB3 0.01 0.01 0.04 -0.04 2.70 2.72 1a0sR1 ALA 283 H -0.01 -0.10 -0.30 -0.55 8.40 7.45 1a0sR1 ALA 283 HA -0.04 0.23 0.24 -0.75 4.34 4.02 1a0sR1 ALA 283 HB3 -0.05 0.01 -0.07 -0.04 1.41 1.25 1a0sR1 ALA 284 H -0.06 0.69 0.17 -0.55 8.40 8.65 1a0sR1 ALA 284 HA -0.02 0.05 0.63 -0.75 4.34 4.25 1a0sR1 ALA 284 HB3 -0.05 -0.02 -0.08 -0.04 1.41 1.22 1a0sR1 ASN 285 H 0.02 0.09 0.25 -0.55 8.53 8.34 1a0sR1 ASN 285 HA 0.06 0.31 0.98 -0.75 4.76 5.36 1a0sR1 ASN 285 HB2 0.03 0.03 0.10 -0.04 2.88 3.00 1a0sR1 ASN 285 HB3 0.05 -0.02 0.15 -0.04 2.79 2.93 1a0sR1 ASN 285 HD21 0.02 0.03 0.05 -0.04 7.03 7.08 1a0sR1 ASN 285 HD22 0.02 0.05 0.07 -0.04 7.74 7.85 1a0sR1 THR 286 H 0.03 0.08 0.23 -0.55 8.28 8.07 1a0sR1 THR 286 HA 0.05 0.29 0.89 -0.75 4.39 4.88 1a0sR1 THR 286 HB 0.05 0.08 0.30 -0.04 4.32 4.70 1a0sR1 THR 286 HG23 0.04 -0.02 -0.09 -0.04 1.22 1.11 1a0sR1 GLY 287 H 0.05 0.58 0.44 -0.55 8.43 8.94 1a0sR1 GLY 287 HA2 0.03 0.24 0.68 -0.51 4.01 4.45 1a0sR1 GLY 287 HA3 0.02 -0.17 0.51 -0.51 4.01 3.86 1a0sR1 VAL 288 H 0.01 0.51 0.44 -0.55 8.24 8.66 1a0sR1 VAL 288 HA 0.05 0.27 1.08 -0.75 4.13 4.78 1a0sR1 VAL 288 HB 0.06 -0.05 0.13 -0.04 2.12 2.22 1a0sR1 VAL 288 HG13 0.06 0.02 -0.10 -0.04 0.97 0.91 1a0sR1 VAL 288 HG23 0.05 -0.00 -0.02 -0.04 0.95 0.93 1a0sR1 HIS 289 H 0.09 0.68 0.44 -0.55 8.41 9.08 1a0sR1 HIS 289 HA -0.14 0.31 1.10 -0.75 4.63 5.15 1a0sR1 HIS 289 HB2 -0.07 -0.07 -0.13 -0.04 3.26 2.94 1a0sR1 HIS 289 HB3 -0.04 -0.10 0.04 -0.04 3.20 3.06 1a0sR1 HIS 289 HD2 -0.11 0.18 -0.07 -0.04 6.97 6.93 1a0sR1 HIS 289 HE1 -0.04 -0.06 -0.11 -0.04 7.75 7.49 1a0sR1 ALA 290 H -0.50 0.75 0.49 -0.55 8.40 8.60 1a0sR1 ALA 290 HA 0.07 0.33 0.99 -0.75 4.34 4.97 1a0sR1 ALA 290 HB3 0.02 -0.02 0.09 -0.04 1.41 1.45 1a0sR1 LEU 291 H 0.05 0.56 0.46 -0.55 8.37 8.89 1a0sR1 LEU 291 HA 0.03 0.37 1.09 -0.75 4.35 5.08 1a0sR1 LEU 291 HB2 0.14 0.07 -0.10 -0.04 1.64 1.71 1a0sR1 LEU 291 HB3 0.10 -0.13 0.12 -0.04 1.64 1.70 1a0sR1 LEU 291 HG 0.16 -0.04 -0.12 -0.04 1.64 1.59 1a0sR1 LEU 291 HD13 0.18 -0.02 -0.40 -0.04 0.93 0.65 1a0sR1 LEU 291 HD23 0.12 0.03 -0.13 -0.04 0.89 0.87 1a0sR1 LEU 292 H 0.08 0.65 0.42 -0.55 8.37 8.98 1a0sR1 LEU 292 HA 0.05 0.32 1.17 -0.75 4.35 5.14 1a0sR1 LEU 292 HB2 0.09 0.01 0.18 -0.04 1.64 1.88 1a0sR1 LEU 292 HB3 0.07 -0.05 0.18 -0.04 1.64 1.81 1a0sR1 LEU 292 HG 0.05 0.00 0.08 -0.04 1.64 1.73 1a0sR1 LEU 292 HD13 0.06 -0.01 0.02 -0.04 0.93 0.95 1a0sR1 LEU 292 HD23 0.04 0.05 0.12 -0.04 0.89 1.06 1a0sR1 GLY 293 H 0.07 0.70 0.43 -0.55 8.43 9.09 1a0sR1 GLY 293 HA2 0.05 0.33 1.32 -0.51 4.01 5.21 1a0sR1 GLY 293 HA3 0.09 -0.03 0.37 -0.51 4.01 3.92 1a0sR1 LEU 294 H -0.10 0.71 0.45 -0.55 8.37 8.89 1a0sR1 LEU 294 HA 0.03 0.26 1.02 -0.75 4.35 4.90 1a0sR1 LEU 294 HB2 -0.00 0.04 0.15 -0.04 1.64 1.78 1a0sR1 LEU 294 HB3 -0.04 -0.09 0.12 -0.04 1.64 1.58 1a0sR1 LEU 294 HG 0.02 0.01 -0.05 -0.04 1.64 1.59 1a0sR1 LEU 294 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.85 1a0sR1 LEU 294 HD23 0.03 0.02 -0.08 -0.04 0.89 0.83 1a0sR1 HIS 295 H 0.14 0.89 0.32 -0.55 8.41 9.22 1a0sR1 HIS 295 HA -0.10 0.17 1.15 -0.75 4.63 5.09 1a0sR1 HIS 295 HB2 -0.04 0.03 0.25 -0.04 3.26 3.47 1a0sR1 HIS 295 HB3 -0.09 -0.00 0.09 -0.04 3.20 3.15 1a0sR1 HIS 295 HD2 -0.01 0.24 -0.19 -0.04 6.97 6.97 1a0sR1 HIS 295 HE1 -1.42 -0.00 -0.12 -0.04 7.75 6.16 1a0sR1 ASN 296 H -0.09 0.48 0.29 -0.55 8.53 8.66 1a0sR1 ASN 296 HA 0.00 0.15 0.94 -0.75 4.76 5.10 1a0sR1 ASN 296 HB2 -0.13 0.07 0.16 -0.04 2.88 2.94 1a0sR1 ASN 296 HB3 -0.04 -0.17 0.09 -0.04 2.79 2.64 1a0sR1 ASN 296 HD21 -0.02 0.05 -0.10 -0.04 7.03 6.92 1a0sR1 ASN 296 HD22 -0.12 -0.08 -0.04 -0.04 7.74 7.45 1a0sR1 ASP 297 H 0.01 0.14 0.21 -0.55 8.40 8.21 1a0sR1 ASP 297 HA 0.02 0.18 0.80 -0.75 4.63 4.88 1a0sR1 ASP 297 HB2 0.02 -0.01 0.15 -0.04 2.71 2.82 1a0sR1 ASP 297 HB3 0.03 -0.01 0.17 -0.04 2.70 2.84 1a0sR1 SER 298 H -0.00 0.03 -0.27 -0.55 8.46 7.67 1a0sR1 SER 298 HA 0.08 0.25 0.69 -0.75 4.49 4.76 1a0sR1 SER 298 HB2 0.09 0.14 0.06 -0.04 3.95 4.20 1a0sR1 SER 298 HB3 0.05 0.06 -0.12 -0.04 3.93 3.89 1a0sR1 PHE 299 H 0.23 0.70 -0.10 -0.55 8.34 8.61 1a0sR1 PHE 299 HA -0.10 0.22 0.44 -0.75 4.62 4.43 1a0sR1 PHE 299 HB2 0.06 0.24 -0.05 -0.04 3.15 3.36 1a0sR1 PHE 299 HB3 0.08 -0.06 -0.05 -0.04 3.06 2.99 1a0sR1 PHE 299 HD2 0.09 0.00 -0.11 -0.04 7.28 7.22 1a0sR1 PHE 299 HE2 0.15 0.02 -0.19 -0.04 7.38 7.32 1a0sR1 PHE 299 HZ 0.18 -0.02 -0.10 -0.04 7.32 7.33 1a0sR1 TYR 300 H -0.42 0.34 -0.04 -0.55 8.29 7.63 1a0sR1 TYR 300 HA -0.13 0.03 0.22 -0.75 4.56 3.92 1a0sR1 TYR 300 HB2 -0.39 0.14 -0.26 -0.04 3.06 2.51 1a0sR1 TYR 300 HB3 -0.17 0.01 0.12 -0.04 2.98 2.90 1a0sR1 TYR 300 HD2 -0.96 0.01 -0.15 -0.04 7.15 6.01 1a0sR1 TYR 300 HE2 -0.23 0.01 -0.10 -0.04 6.85 6.48 1a0sR1 GLY 301 H 0.03 -0.01 -0.67 -0.55 8.43 7.24 1a0sR1 GLY 301 HA2 0.05 -0.04 0.17 -0.51 4.01 3.68 1a0sR1 GLY 301 HA3 0.05 0.08 0.23 -0.51 4.01 3.86 1a0sR1 LEU 302 H 0.16 0.39 -0.33 -0.55 8.37 8.05 1a0sR1 LEU 302 HA 0.09 0.13 0.62 -0.75 4.35 4.44 1a0sR1 LEU 302 HB2 0.11 -0.05 0.17 -0.04 1.64 1.83 1a0sR1 LEU 302 HB3 0.07 0.02 0.07 -0.04 1.64 1.77 1a0sR1 LEU 302 HG 0.09 0.23 -0.28 -0.04 1.64 1.64 1a0sR1 LEU 302 HD13 0.21 0.05 -0.10 -0.04 0.93 1.04 1a0sR1 LEU 302 HD23 0.05 -0.03 -0.04 -0.04 0.89 0.83 1a0sR1 ARG 303 H 0.17 0.17 0.08 -0.55 8.46 8.33 1a0sR1 ARG 303 HA 0.09 0.05 0.50 -0.75 4.34 4.23 1a0sR1 ARG 303 HB2 0.16 0.24 -0.18 -0.04 1.90 2.08 1a0sR1 ARG 303 HB3 0.31 -0.01 -0.12 -0.04 1.80 1.95 1a0sR1 ARG 303 HG2 -0.01 0.16 0.10 -0.04 1.67 1.88 1a0sR1 ARG 303 HG3 0.03 -0.07 0.19 -0.04 1.67 1.78 1a0sR1 ARG 303 HD2 -0.05 -0.03 -0.04 -0.04 3.22 3.06 1a0sR1 ARG 303 HD3 -0.18 0.03 -0.02 -0.04 3.22 3.01 1a0sR1 ASP 304 H 0.06 0.15 0.20 -0.55 8.40 8.27 1a0sR1 ASP 304 HA 0.09 0.05 0.62 -0.75 4.63 4.63 1a0sR1 ASP 304 HB2 0.05 0.04 0.18 -0.04 2.71 2.93 1a0sR1 ASP 304 HB3 0.06 0.03 0.11 -0.04 2.70 2.86 1a0sR1 GLY 305 H 0.10 0.29 0.31 -0.55 8.43 8.58 1a0sR1 GLY 305 HA2 0.14 -0.05 0.25 -0.51 4.01 3.83 1a0sR1 GLY 305 HA3 0.18 0.52 1.04 -0.51 4.01 5.24 1a0sR1 SER 306 H 0.22 0.43 0.32 -0.55 8.46 8.88 1a0sR1 SER 306 HA 0.03 0.19 0.48 -0.75 4.49 4.43 1a0sR1 SER 306 HB2 0.05 0.08 0.18 -0.04 3.95 4.21 1a0sR1 SER 306 HB3 0.11 0.05 -0.08 -0.04 3.93 3.97 1a0sR1 SER 307 H -0.15 0.57 0.40 -0.55 8.46 8.72 1a0sR1 SER 307 HA -0.54 0.18 0.73 -0.75 4.49 4.10 1a0sR1 SER 307 HB2 -1.38 0.12 0.28 -0.04 3.95 2.93 1a0sR1 SER 307 HB3 -0.89 0.03 0.16 -0.04 3.93 3.19 1a0sR1 LYS 308 H -0.58 0.59 0.45 -0.55 8.42 8.33 1a0sR1 LYS 308 HA -0.27 0.35 0.98 -0.75 4.32 4.62 1a0sR1 LYS 308 HB2 -0.26 -0.07 0.10 -0.04 1.87 1.60 1a0sR1 LYS 308 HB3 -0.08 0.01 0.02 -0.04 1.79 1.70 1a0sR1 LYS 308 HG2 -0.24 0.05 0.17 -0.04 1.46 1.41 1a0sR1 LYS 308 HG3 -0.21 -0.05 -0.31 -0.04 1.46 0.85 1a0sR1 LYS 308 HD2 0.39 -0.02 -0.07 -0.04 1.69 1.95 1a0sR1 LYS 308 HD3 -0.25 0.01 -0.06 -0.04 1.68 1.33 1a0sR1 LYS 308 HE2 0.13 -0.03 -0.07 -0.04 2.99 2.99 1a0sR1 LYS 308 HE3 0.10 -0.02 -0.05 -0.04 2.99 2.98 1a0sR1 THR 309 H -0.12 0.54 0.41 -0.55 8.28 8.57 1a0sR1 THR 309 HA 0.09 0.31 1.15 -0.75 4.39 5.18 1a0sR1 THR 309 HB 0.03 -0.06 0.22 -0.04 4.32 4.47 1a0sR1 THR 309 HG23 0.08 0.01 0.00 -0.04 1.22 1.27 1a0sR1 ALA 310 H 0.12 0.82 0.46 -0.55 8.40 9.25 1a0sR1 ALA 310 HA 0.10 0.32 1.22 -0.75 4.34 5.22 1a0sR1 ALA 310 HB3 0.18 -0.02 -0.01 -0.04 1.41 1.52 1a0sR1 LEU 311 H 0.10 0.77 0.47 -0.55 8.37 9.16 1a0sR1 LEU 311 HA 0.14 0.24 1.14 -0.75 4.35 5.11 1a0sR1 LEU 311 HB2 0.12 -0.02 0.09 -0.04 1.64 1.78 1a0sR1 LEU 311 HB3 0.14 -0.07 0.30 -0.04 1.64 1.97 1a0sR1 LEU 311 HG 0.40 0.02 -0.09 -0.04 1.64 1.93 1a0sR1 LEU 311 HD13 0.23 0.05 0.11 -0.04 0.93 1.27 1a0sR1 LEU 311 HD23 0.20 -0.02 0.00 -0.04 0.89 1.03 1a0sR1 LEU 312 H 0.11 0.85 0.47 -0.55 8.37 9.25 1a0sR1 LEU 312 HA -0.06 0.32 1.33 -0.75 4.35 5.19 1a0sR1 LEU 312 HB2 -0.02 -0.10 0.12 -0.04 1.64 1.59 1a0sR1 LEU 312 HB3 -0.13 0.05 0.09 -0.04 1.64 1.60 1a0sR1 LEU 312 HG 0.04 -0.05 -0.20 -0.04 1.64 1.38 1a0sR1 LEU 312 HD13 0.04 -0.00 -0.19 -0.04 0.93 0.74 1a0sR1 LEU 312 HD23 0.07 0.00 -0.08 -0.04 0.89 0.85 1a0sR1 TYR 313 H -0.35 0.66 0.45 -0.55 8.29 8.50 1a0sR1 TYR 313 HA -0.73 0.34 1.01 -0.75 4.56 4.43 1a0sR1 TYR 313 HB2 -1.62 0.00 -0.00 -0.04 3.06 1.41 1a0sR1 TYR 313 HB3 -0.59 -0.07 0.06 -0.04 2.98 2.35 1a0sR1 TYR 313 HD2 -1.35 0.01 -0.02 -0.04 7.15 5.75 1a0sR1 TYR 313 HE2 -0.24 -0.05 -0.08 -0.04 6.85 6.45 1a0sR1 GLY 314 H -1.34 0.53 0.36 -0.55 8.43 7.43 1a0sR1 GLY 314 HA2 -0.62 0.23 0.88 -0.51 4.01 3.99 1a0sR1 GLY 314 HA3 -0.46 0.28 0.04 -0.51 4.01 3.36 1a0sR1 HIS 315 H -0.20 0.53 0.29 -0.55 8.41 8.48 1a0sR1 HIS 315 HA -0.24 0.50 1.06 -0.75 4.63 5.20 1a0sR1 HIS 315 HB2 -0.14 -0.04 -0.12 -0.04 3.26 2.92 1a0sR1 HIS 315 HB3 -0.06 -0.13 0.08 -0.04 3.20 3.05 1a0sR1 HIS 315 HD2 -0.00 -0.12 -0.07 -0.04 6.97 6.73 1a0sR1 HIS 315 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.68 1a0sR1 GLY 316 H -0.54 0.63 0.24 -0.55 8.43 8.21 1a0sR1 GLY 316 HA2 -0.22 0.22 0.46 -0.51 4.01 3.96 1a0sR1 GLY 316 HA3 -0.11 0.04 0.77 -0.51 4.01 4.20 1a0sR1 LEU 317 H -0.03 0.70 0.44 -0.55 8.37 8.94 1a0sR1 LEU 317 HA -0.03 0.12 0.33 -0.75 4.35 4.02 1a0sR1 LEU 317 HB2 0.04 -0.04 -0.39 -0.04 1.64 1.21 1a0sR1 LEU 317 HB3 0.10 -0.04 -0.19 -0.04 1.64 1.46 1a0sR1 LEU 317 HG 0.03 -0.02 -0.24 -0.04 1.64 1.37 1a0sR1 LEU 317 HD13 0.17 0.01 -0.40 -0.04 0.93 0.67 1a0sR1 LEU 317 HD23 0.03 0.04 -0.08 -0.04 0.89 0.84 1a0sR1 GLY 318 H -0.03 0.23 -0.30 -0.55 8.43 7.79 1a0sR1 GLY 318 HA2 0.02 0.06 0.30 -0.51 4.01 3.88 1a0sR1 GLY 318 HA3 -0.01 0.13 0.09 -0.51 4.01 3.71 1a0sR1 ALA 319 H -0.13 0.56 -0.86 -0.55 8.40 7.43 1a0sR1 ALA 319 HA -0.25 0.04 -0.02 -0.75 4.34 3.36 1a0sR1 ALA 319 HB3 -0.21 0.04 -0.25 -0.04 1.41 0.95 1a0sR1 GLU 320 H -0.05 0.25 -0.70 -0.55 8.60 7.55 1a0sR1 GLU 320 HA -0.05 0.10 0.58 -0.75 4.29 4.17 1a0sR1 GLU 320 HB2 -0.03 0.01 -0.04 -0.04 2.09 1.99 1a0sR1 GLU 320 HB3 -0.01 0.02 0.04 -0.04 1.99 1.99 1a0sR1 GLU 320 HG2 0.00 0.03 -0.12 -0.04 2.34 2.21 1a0sR1 GLU 320 HG3 -0.00 0.04 -0.28 -0.04 2.34 2.06 1a0sR1 VAL 321 H -0.03 0.22 -0.23 -0.55 8.24 7.65 1a0sR1 VAL 321 HA 0.23 0.19 0.34 -0.75 4.13 4.14 1a0sR1 VAL 321 HB -0.00 0.00 -0.07 -0.04 2.12 2.01 1a0sR1 VAL 321 HG13 -0.24 0.04 -0.33 -0.04 0.97 0.40 1a0sR1 VAL 321 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.76 1a0sR1 LYS 322 H 0.03 0.01 -0.35 -0.55 8.42 7.55 1a0sR1 LYS 322 HA 0.01 0.22 0.56 -0.75 4.32 4.35 1a0sR1 LYS 322 HB2 0.03 0.09 -0.10 -0.04 1.87 1.84 1a0sR1 LYS 322 HB3 -0.00 -0.10 -0.02 -0.04 1.79 1.63 1a0sR1 LYS 322 HG2 -0.06 -0.05 -0.40 -0.04 1.46 0.90 1a0sR1 LYS 322 HG3 -0.04 0.02 -0.49 -0.04 1.46 0.91 1a0sR1 LYS 322 HD2 -0.08 -0.17 -0.10 -0.04 1.69 1.30 1a0sR1 LYS 322 HD3 0.01 0.10 -0.10 -0.04 1.68 1.65 1a0sR1 LYS 322 HE2 -0.05 -0.02 -0.10 -0.04 2.99 2.78 1a0sR1 LYS 322 HE3 -0.17 -0.04 -0.13 -0.04 2.99 2.61 1a0sR1 GLY 323 H -0.01 0.08 -0.17 -0.55 8.43 7.79 1a0sR1 GLY 323 HA2 0.13 0.27 0.56 -0.51 4.01 4.46 1a0sR1 GLY 323 HA3 0.04 -0.01 0.25 -0.51 4.01 3.77 1a0sR1 ILE 324 H -0.12 0.38 -0.15 -0.55 8.25 7.81 1a0sR1 ILE 324 HA -0.12 0.12 0.19 -0.75 4.18 3.61 1a0sR1 ILE 324 HB -0.25 -0.05 -0.00 -0.04 1.89 1.55 1a0sR1 ILE 324 HG12 -0.80 0.08 -0.15 -0.04 1.49 0.59 1a0sR1 ILE 324 HG13 -0.29 0.13 -0.15 -0.04 1.21 0.87 1a0sR1 ILE 324 HG23 -0.20 -0.01 -0.29 -0.04 0.93 0.38 1a0sR1 ILE 324 HD13 -0.41 -0.04 -0.17 -0.04 0.88 0.23 1a0sR1 GLY 325 H -0.01 0.20 0.08 -0.55 8.43 8.14 1a0sR1 GLY 325 HA2 0.09 -0.00 0.18 -0.51 4.01 3.76 1a0sR1 GLY 325 HA3 -0.05 0.06 0.31 -0.51 4.01 3.82 1a0sR1 SER 326 H 0.05 0.44 -0.14 -0.55 8.46 8.26 1a0sR1 SER 326 HA 0.12 0.20 0.74 -0.75 4.49 4.79 1a0sR1 SER 326 HB2 0.04 -0.06 0.06 -0.04 3.95 3.95 1a0sR1 SER 326 HB3 0.03 0.05 -0.18 -0.04 3.93 3.78 1a0sR1 ASP 327 H 0.15 0.15 -0.17 -0.55 8.40 7.98 1a0sR1 ASP 327 HA 0.02 0.17 0.93 -0.75 4.63 5.00 1a0sR1 ASP 327 HB2 0.03 0.04 -0.09 -0.04 2.71 2.65 1a0sR1 ASP 327 HB3 0.01 0.02 0.09 -0.04 2.70 2.77 1a0sR1 GLY 328 H -0.28 0.22 0.02 -0.55 8.43 7.85 1a0sR1 GLY 328 HA2 -1.36 0.16 0.40 -0.51 4.01 2.70 1a0sR1 GLY 328 HA3 -1.17 0.03 0.26 -0.51 4.01 2.61 1a0sR1 ALA 329 H -0.11 0.04 -0.26 -0.55 8.40 7.53 1a0sR1 ALA 329 HA -0.07 0.16 0.59 -0.75 4.34 4.26 1a0sR1 ALA 329 HB3 0.01 0.00 0.01 -0.04 1.41 1.40 1a0sR1 LEU 330 H -0.08 0.14 -0.40 -0.55 8.37 7.48 1a0sR1 LEU 330 HA -0.12 0.15 0.35 -0.75 4.35 3.98 1a0sR1 LEU 330 HB2 -0.10 -0.04 -0.07 -0.04 1.64 1.39 1a0sR1 LEU 330 HB3 -0.16 0.16 -0.09 -0.04 1.64 1.51 1a0sR1 LEU 330 HG -0.05 -0.16 -0.12 -0.04 1.64 1.27 1a0sR1 LEU 330 HD13 -0.07 0.03 -0.06 -0.04 0.93 0.78 1a0sR1 LEU 330 HD23 -0.34 0.00 -0.20 -0.04 0.89 0.31 1a0sR1 ARG 331 H -0.13 0.67 0.36 -0.55 8.46 8.80 1a0sR1 ARG 331 HA -0.06 0.28 0.58 -0.75 4.34 4.39 1a0sR1 ARG 331 HB2 -0.10 0.18 0.07 -0.04 1.90 2.01 1a0sR1 ARG 331 HB3 -0.05 -0.11 0.11 -0.04 1.80 1.70 1a0sR1 ARG 331 HG2 -0.02 0.05 -0.08 -0.04 1.67 1.58 1a0sR1 ARG 331 HG3 -0.05 0.11 -0.11 -0.04 1.67 1.57 1a0sR1 ARG 331 HD2 -0.01 -0.02 -0.71 -0.04 3.22 2.44 1a0sR1 ARG 331 HD3 -0.04 0.04 -0.60 -0.04 3.22 2.58 1a0sR1 PRO 332 HA -0.09 -0.01 0.55 -0.51 4.44 4.38 1a0sR1 PRO 332 HB2 -0.02 0.02 0.10 -0.04 2.28 2.33 1a0sR1 PRO 332 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.08 1a0sR1 PRO 332 HG2 -0.01 0.06 0.04 -0.04 2.03 2.07 1a0sR1 PRO 332 HG3 -0.02 -0.07 0.00 -0.04 2.03 1.90 1a0sR1 PRO 332 HD2 -0.03 0.05 0.24 -0.04 3.68 3.89 1a0sR1 PRO 332 HD3 -0.04 0.53 0.18 -0.04 3.65 4.28 1a0sR1 GLY 333 H -0.09 0.13 -0.20 -0.55 8.43 7.72 1a0sR1 GLY 333 HA2 -0.15 0.12 0.54 -0.51 4.01 4.02 1a0sR1 GLY 333 HA3 -0.04 -0.04 0.29 -0.51 4.01 3.71 1a0sR1 ALA 334 H -0.25 0.34 -0.47 -0.55 8.40 7.47 1a0sR1 ALA 334 HA -0.15 0.21 0.29 -0.75 4.34 3.93 1a0sR1 ALA 334 HB3 -0.23 -0.00 0.13 -0.04 1.41 1.27 1a0sR1 ASP 335 H -0.07 0.48 0.33 -0.55 8.40 8.58 1a0sR1 ASP 335 HA -0.05 0.26 1.08 -0.75 4.63 5.17 1a0sR1 ASP 335 HB2 0.20 0.13 -0.04 -0.04 2.71 2.95 1a0sR1 ASP 335 HB3 0.12 -0.11 0.22 -0.04 2.70 2.89 1a0sR1 THR 336 H -0.37 0.63 0.41 -0.55 8.28 8.40 1a0sR1 THR 336 HA -0.04 0.35 1.33 -0.75 4.39 5.28 1a0sR1 THR 336 HB -0.25 -0.07 0.07 -0.04 4.32 4.03 1a0sR1 THR 336 HG23 -0.10 -0.02 -0.08 -0.04 1.22 0.98 1a0sR1 TRP 337 H 0.10 0.47 0.41 -0.55 7.97 8.40 1a0sR1 TRP 337 HA 0.05 0.33 1.03 -0.75 4.62 5.28 1a0sR1 TRP 337 HB2 -0.02 -0.03 0.25 -0.04 3.23 3.39 1a0sR1 TRP 337 HB3 -0.01 -0.00 0.07 -0.04 3.23 3.24 1a0sR1 TRP 337 HD1 0.07 0.00 -0.10 -0.04 7.22 7.15 1a0sR1 TRP 337 HE1 0.03 -0.03 -0.04 -0.04 10.20 10.12 1a0sR1 TRP 337 HE3 0.03 0.05 0.06 -0.04 7.59 7.69 1a0sR1 TRP 337 HZ2 -0.35 -0.02 -0.02 -0.04 7.44 7.00 1a0sR1 TRP 337 HZ3 -0.02 -0.02 -0.07 -0.04 7.13 6.98 1a0sR1 TRP 337 HH2 -0.19 -0.02 -0.03 -0.04 7.19 6.90 1a0sR1 ARG 338 H 0.13 0.71 0.44 -0.55 8.46 9.18 1a0sR1 ARG 338 HA -0.01 0.30 1.15 -0.75 4.34 5.03 1a0sR1 ARG 338 HB2 -0.04 -0.05 -0.08 -0.04 1.90 1.69 1a0sR1 ARG 338 HB3 0.01 -0.06 0.07 -0.04 1.80 1.78 1a0sR1 ARG 338 HG2 0.05 0.02 -0.14 -0.04 1.67 1.56 1a0sR1 ARG 338 HG3 -0.07 0.08 0.03 -0.04 1.67 1.67 1a0sR1 ARG 338 HD2 0.05 -0.01 -0.12 -0.04 3.22 3.10 1a0sR1 ARG 338 HD3 0.12 0.01 -0.10 -0.04 3.22 3.22 1a0sR1 ILE 339 H 0.02 0.64 0.43 -0.55 8.25 8.79 1a0sR1 ILE 339 HA 0.10 0.33 1.27 -0.75 4.18 5.12 1a0sR1 ILE 339 HB 0.07 -0.03 0.05 -0.04 1.89 1.94 1a0sR1 ILE 339 HG12 0.09 0.01 -0.13 -0.04 1.49 1.42 1a0sR1 ILE 339 HG13 0.09 0.11 0.15 -0.04 1.21 1.52 1a0sR1 ILE 339 HG23 0.05 -0.00 0.07 -0.04 0.93 1.01 1a0sR1 ILE 339 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.83 1a0sR1 ALA 340 H 0.10 0.67 0.42 -0.55 8.40 9.04 1a0sR1 ALA 340 HA 0.14 0.31 1.11 -0.75 4.34 5.15 1a0sR1 ALA 340 HB3 0.11 -0.02 0.08 -0.04 1.41 1.54 1a0sR1 SER 341 H 0.20 0.59 0.40 -0.55 8.46 9.11 1a0sR1 SER 341 HA 0.19 0.32 0.83 -0.75 4.49 5.07 1a0sR1 SER 341 HB2 0.15 0.02 -0.11 -0.04 3.95 3.96 1a0sR1 SER 341 HB3 0.18 -0.06 0.07 -0.04 3.93 4.08 1a0sR1 TYR 342 H 0.06 0.56 0.48 -0.55 8.29 8.84 1a0sR1 TYR 342 HA 0.22 0.21 0.71 -0.75 4.56 4.95 1a0sR1 TYR 342 HB2 0.30 0.14 0.26 -0.04 3.06 3.72 1a0sR1 TYR 342 HB3 0.26 -0.05 -0.02 -0.04 2.98 3.13 1a0sR1 TYR 342 HD2 0.32 0.04 -0.16 -0.04 7.15 7.32 1a0sR1 TYR 342 HE2 0.38 0.01 -0.11 -0.04 6.85 7.08 1a0sR1 GLY 343 H 0.32 0.60 0.38 -0.55 8.43 9.19 1a0sR1 GLY 343 HA2 -0.17 0.15 0.96 -0.51 4.01 4.45 1a0sR1 GLY 343 HA3 -0.06 -0.01 0.43 -0.51 4.01 3.86 1a0sR1 THR 344 H 0.33 0.65 0.42 -0.55 8.28 9.13 1a0sR1 THR 344 HA 0.16 0.29 1.09 -0.75 4.39 5.17 1a0sR1 THR 344 HB 0.38 -0.06 0.09 -0.04 4.32 4.69 1a0sR1 THR 344 HG23 0.34 -0.03 -0.09 -0.04 1.22 1.40 1a0sR1 THR 345 H 0.09 0.51 0.36 -0.55 8.28 8.68 1a0sR1 THR 345 HA 0.02 0.09 0.51 -0.75 4.39 4.25 1a0sR1 THR 345 HB -0.75 0.02 0.00 -0.04 4.32 3.55 1a0sR1 THR 345 HG23 -0.72 -0.02 -0.10 -0.04 1.22 0.33 1a0sR1 PRO 346 HA 0.04 0.11 1.01 -0.51 4.44 5.09 1a0sR1 PRO 346 HB2 0.03 0.10 0.10 -0.04 2.28 2.46 1a0sR1 PRO 346 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 1a0sR1 PRO 346 HG2 0.02 0.01 0.16 -0.04 2.03 2.18 1a0sR1 PRO 346 HG3 0.03 -0.00 0.05 -0.04 2.03 2.07 1a0sR1 PRO 346 HD2 0.01 0.27 0.19 -0.04 3.68 4.11 1a0sR1 PRO 346 HD3 0.06 0.07 0.03 -0.04 3.65 3.77 1a0sR1 LEU 347 H 0.09 0.80 0.45 -0.55 8.37 9.16 1a0sR1 LEU 347 HA -0.01 0.13 0.77 -0.75 4.35 4.49 1a0sR1 LEU 347 HB2 0.14 0.03 0.01 -0.04 1.64 1.78 1a0sR1 LEU 347 HB3 0.02 -0.06 -0.03 -0.04 1.64 1.54 1a0sR1 LEU 347 HG -0.06 -0.01 0.03 -0.04 1.64 1.56 1a0sR1 LEU 347 HD13 -0.06 0.03 -0.13 -0.04 0.93 0.73 1a0sR1 LEU 347 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.68 1a0sR1 SER 348 H 0.10 0.47 0.30 -0.55 8.46 8.78 1a0sR1 SER 348 HA 0.05 0.15 0.30 -0.75 4.49 4.23 1a0sR1 SER 348 HB2 0.08 -0.05 0.24 -0.04 3.95 4.18 1a0sR1 SER 348 HB3 0.07 0.29 0.20 -0.04 3.93 4.46 1a0sR1 GLU 349 H 0.05 0.20 0.14 -0.55 8.60 8.44 1a0sR1 GLU 349 HA 0.02 0.16 0.59 -0.75 4.29 4.30 1a0sR1 GLU 349 HB2 0.01 0.03 0.16 -0.04 2.09 2.26 1a0sR1 GLU 349 HB3 0.02 -0.00 0.12 -0.04 1.99 2.10 1a0sR1 GLU 349 HG2 0.02 0.05 -0.24 -0.04 2.34 2.13 1a0sR1 GLU 349 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 1a0sR1 ASN 350 H 0.08 -0.20 -0.53 -0.55 8.53 7.33 1a0sR1 ASN 350 HA -0.08 0.19 0.81 -0.75 4.76 4.91 1a0sR1 ASN 350 HB2 -0.13 0.15 0.09 -0.04 2.88 2.95 1a0sR1 ASN 350 HB3 -0.02 0.06 -0.12 -0.04 2.79 2.68 1a0sR1 ASN 350 HD21 0.39 -0.01 -0.03 -0.04 7.03 7.34 1a0sR1 ASN 350 HD22 0.09 0.08 -0.06 -0.04 7.74 7.81 1a0sR1 TRP 351 H 0.22 -0.13 0.04 -0.55 7.97 7.55 1a0sR1 TRP 351 HA -0.02 0.48 1.19 -0.75 4.62 5.51 1a0sR1 TRP 351 HB2 -0.02 -0.11 0.09 -0.04 3.23 3.15 1a0sR1 TRP 351 HB3 -0.01 0.06 -0.05 -0.04 3.23 3.18 1a0sR1 TRP 351 HD1 -0.01 -0.09 -0.07 -0.04 7.22 7.02 1a0sR1 TRP 351 HE1 0.01 0.01 -0.05 -0.04 10.20 10.13 1a0sR1 TRP 351 HE3 0.01 0.05 -0.06 -0.04 7.59 7.55 1a0sR1 TRP 351 HZ2 -0.00 -0.01 -0.05 -0.04 7.44 7.34 1a0sR1 TRP 351 HZ3 -0.03 -0.02 -0.12 -0.04 7.13 6.92 1a0sR1 TRP 351 HH2 -0.32 -0.00 -0.07 -0.04 7.19 6.75 1a0sR1 SER 352 H 0.08 0.66 0.43 -0.55 8.46 9.08 1a0sR1 SER 352 HA 0.09 0.11 1.14 -0.75 4.49 5.07 1a0sR1 SER 352 HB2 -0.36 -0.01 0.12 -0.04 3.95 3.66 1a0sR1 SER 352 HB3 -0.21 0.03 0.04 -0.04 3.93 3.75 1a0sR1 VAL 353 H 0.15 0.73 0.43 -0.55 8.24 8.99 1a0sR1 VAL 353 HA 0.22 0.28 1.18 -0.75 4.13 5.06 1a0sR1 VAL 353 HB 0.10 -0.06 -0.09 -0.04 2.12 2.04 1a0sR1 VAL 353 HG13 -0.06 0.02 -0.00 -0.04 0.97 0.88 1a0sR1 VAL 353 HG23 0.05 -0.00 -0.04 -0.04 0.95 0.92 1a0sR1 ALA 354 H -0.23 0.73 0.31 -0.55 8.40 8.67 1a0sR1 ALA 354 HA -0.27 0.43 1.12 -0.75 4.34 4.87 1a0sR1 ALA 354 HB3 -1.93 -0.05 0.15 -0.04 1.41 -0.46 1a0sR1 PRO 355 HA -0.21 0.21 0.99 -0.51 4.44 4.92 1a0sR1 PRO 355 HB2 0.19 0.04 0.07 -0.04 2.28 2.53 1a0sR1 PRO 355 HB3 0.16 -0.01 0.11 -0.04 2.02 2.24 1a0sR1 PRO 355 HG2 0.35 -0.06 0.08 -0.04 2.03 2.36 1a0sR1 PRO 355 HG3 0.46 0.03 0.00 -0.04 2.03 2.49 1a0sR1 PRO 355 HD2 0.30 0.36 0.20 -0.04 3.68 4.50 1a0sR1 PRO 355 HD3 0.13 0.06 -0.12 -0.04 3.65 3.68 1a0sR1 ALA 356 H -0.34 0.56 0.47 -0.55 8.40 8.55 1a0sR1 ALA 356 HA 0.20 0.20 0.90 -0.75 4.34 4.89 1a0sR1 ALA 356 HB3 0.15 -0.02 -0.02 -0.04 1.41 1.47 1a0sR1 MET 357 H 0.20 0.81 0.48 -0.55 8.47 9.41 1a0sR1 MET 357 HA 0.18 0.27 1.06 -0.75 4.52 5.27 1a0sR1 MET 357 HB2 0.26 0.09 0.19 -0.04 2.15 2.65 1a0sR1 MET 357 HB3 0.26 -0.07 -0.15 -0.04 2.03 2.03 1a0sR1 MET 357 HG2 0.16 -0.05 0.02 -0.04 2.63 2.72 1a0sR1 MET 357 HG3 0.16 0.03 -0.34 -0.04 2.56 2.36 1a0sR1 MET 357 HE3 0.13 0.00 -0.11 -0.04 2.10 2.08 1a0sR1 LEU 358 H 0.21 0.52 0.38 -0.55 8.37 8.94 1a0sR1 LEU 358 HA 0.19 0.32 1.07 -0.75 4.35 5.18 1a0sR1 LEU 358 HB2 0.16 -0.07 0.02 -0.04 1.64 1.72 1a0sR1 LEU 358 HB3 0.45 -0.03 0.05 -0.04 1.64 2.06 1a0sR1 LEU 358 HG 0.13 -0.05 -0.02 -0.04 1.64 1.66 1a0sR1 LEU 358 HD13 0.19 0.00 -0.04 -0.04 0.93 1.04 1a0sR1 LEU 358 HD23 0.20 0.04 0.09 -0.04 0.89 1.18 1a0sR1 ALA 359 H 0.09 0.57 0.43 -0.55 8.40 8.94 1a0sR1 ALA 359 HA -0.03 0.24 1.11 -0.75 4.34 4.91 1a0sR1 ALA 359 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 1a0sR1 GLN 360 H -0.83 0.60 0.46 -0.55 8.47 8.16 1a0sR1 GLN 360 HA -0.30 0.30 1.09 -0.75 4.36 4.70 1a0sR1 GLN 360 HB2 -0.71 0.01 -0.17 -0.04 2.15 1.24 1a0sR1 GLN 360 HB3 -1.87 -0.06 -0.02 -0.04 2.02 0.03 1a0sR1 GLN 360 HG2 -0.31 -0.03 -0.23 -0.04 2.40 1.79 1a0sR1 GLN 360 HG3 -0.19 0.10 0.04 -0.04 2.39 2.29 1a0sR1 GLN 360 HE21 0.29 0.33 0.01 -0.04 6.97 7.56 1a0sR1 GLN 360 HE22 -0.11 -0.12 -0.14 -0.04 7.69 7.28 1a0sR1 ARG 361 H -0.10 0.56 0.39 -0.55 8.46 8.76 1a0sR1 ARG 361 HA -0.10 0.20 1.05 -0.75 4.34 4.73 1a0sR1 ARG 361 HB2 -0.04 -0.01 0.02 -0.04 1.90 1.83 1a0sR1 ARG 361 HB3 0.08 -0.01 0.28 -0.04 1.80 2.10 1a0sR1 ARG 361 HG2 0.06 -0.00 -0.09 -0.04 1.67 1.60 1a0sR1 ARG 361 HG3 0.00 0.00 0.07 -0.04 1.67 1.71 1a0sR1 ARG 361 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 1a0sR1 ARG 361 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 1a0sR1 SER 362 H 0.00 0.76 0.42 -0.55 8.46 9.09 1a0sR1 SER 362 HA -0.00 0.40 1.24 -0.75 4.49 5.37 1a0sR1 SER 362 HB2 -0.05 -0.00 -0.01 -0.04 3.95 3.85 1a0sR1 SER 362 HB3 0.07 -0.13 0.16 -0.04 3.93 3.99 1a0sR1 LYS 363 H 0.02 0.68 0.38 -0.55 8.42 8.95 1a0sR1 LYS 363 HA 0.03 0.24 1.06 -0.75 4.32 4.90 1a0sR1 LYS 363 HB2 0.06 0.05 0.16 -0.04 1.87 2.09 1a0sR1 LYS 363 HB3 0.03 -0.00 0.04 -0.04 1.79 1.82 1a0sR1 LYS 363 HG2 0.05 -0.08 -0.22 -0.04 1.46 1.17 1a0sR1 LYS 363 HG3 0.06 0.00 -0.01 -0.04 1.46 1.47 1a0sR1 LYS 363 HD2 0.02 -0.00 0.04 -0.04 1.69 1.71 1a0sR1 LYS 363 HD3 0.01 0.08 0.14 -0.04 1.68 1.88 1a0sR1 LYS 363 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1a0sR1 LYS 363 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1a0sR1 ASP 364 H -0.00 0.54 0.21 -0.55 8.40 8.61 1a0sR1 ASP 364 HA -0.02 0.08 0.37 -0.75 4.63 4.30 1a0sR1 ASP 364 HB2 -0.03 0.33 -0.06 -0.04 2.71 2.91 1a0sR1 ASP 364 HB3 -0.03 -0.08 0.08 -0.04 2.70 2.63 1a0sR1 ARG 365 H -0.04 0.04 -0.43 -0.55 8.46 7.48 1a0sR1 ARG 365 HA -0.27 0.10 0.32 -0.75 4.34 3.74 1a0sR1 ARG 365 HB2 -0.13 0.03 -0.20 -0.04 1.90 1.56 1a0sR1 ARG 365 HB3 -0.25 -0.14 0.01 -0.04 1.80 1.38 1a0sR1 ARG 365 HG2 -1.28 -0.00 -0.27 -0.04 1.67 0.08 1a0sR1 ARG 365 HG3 -0.44 0.05 -0.14 -0.04 1.67 1.10 1a0sR1 ARG 365 HD2 -0.31 0.02 -0.09 -0.04 3.22 2.79 1a0sR1 ARG 365 HD3 -0.72 -0.04 -0.11 -0.04 3.22 2.31 1a0sR1 TYR 366 H -0.15 0.02 0.02 -0.55 8.29 7.62 1a0sR1 TYR 366 HA -0.25 0.30 0.85 -0.75 4.56 4.71 1a0sR1 TYR 366 HB2 -0.79 -0.01 0.00 -0.04 3.06 2.22 1a0sR1 TYR 366 HB3 -1.33 0.04 -0.00 -0.04 2.98 1.65 1a0sR1 TYR 366 HD2 -0.27 0.11 -0.20 -0.04 7.15 6.75 1a0sR1 TYR 366 HE2 -0.21 -0.03 -0.19 -0.04 6.85 6.38 1a0sR1 ALA 367 H 0.00 -0.00 0.03 -0.55 8.40 7.89 1a0sR1 ALA 367 HA 0.03 0.20 0.83 -0.75 4.34 4.65 1a0sR1 ALA 367 HB3 0.08 0.03 0.04 -0.04 1.41 1.53 1a0sR1 ASP 368 H 0.02 0.18 0.11 -0.55 8.40 8.16 1a0sR1 ASP 368 HA -0.00 0.01 0.47 -0.75 4.63 4.35 1a0sR1 ASP 368 HB2 0.01 0.03 0.16 -0.04 2.71 2.87 1a0sR1 ASP 368 HB3 0.01 0.03 0.14 -0.04 2.70 2.84 1a0sR1 GLY 369 H 0.00 0.11 0.26 -0.55 8.43 8.26 1a0sR1 GLY 369 HA2 0.00 0.01 0.40 -0.51 4.01 3.91 1a0sR1 GLY 369 HA3 0.00 0.10 0.45 -0.51 4.01 4.05 1a0sR1 ASP 370 H -0.01 0.30 -0.17 -0.55 8.40 7.98 1a0sR1 ASP 370 HA -0.06 0.23 0.68 -0.75 4.63 4.73 1a0sR1 ASP 370 HB2 -0.14 0.16 0.22 -0.04 2.71 2.92 1a0sR1 ASP 370 HB3 0.00 0.06 -0.04 -0.04 2.70 2.68 1a0sR1 SER 371 H -0.27 0.57 0.30 -0.55 8.46 8.52 1a0sR1 SER 371 HA -0.00 0.27 0.85 -0.75 4.49 4.86 1a0sR1 SER 371 HB2 -0.01 0.07 0.04 -0.04 3.95 4.00 1a0sR1 SER 371 HB3 -0.05 -0.02 -0.05 -0.04 3.93 3.77 1a0sR1 TYR 372 H 0.13 0.69 0.38 -0.55 8.29 8.95 1a0sR1 TYR 372 HA 0.08 0.10 0.96 -0.75 4.56 4.94 1a0sR1 TYR 372 HB2 0.03 -0.00 0.20 -0.04 3.06 3.24 1a0sR1 TYR 372 HB3 0.17 0.02 0.03 -0.04 2.98 3.16 1a0sR1 TYR 372 HD2 0.08 0.02 -0.09 -0.04 7.15 7.12 1a0sR1 TYR 372 HE2 0.19 -0.06 -0.10 -0.04 6.85 6.85 1a0sR1 GLN 373 H 0.12 0.41 0.23 -0.55 8.47 8.67 1a0sR1 GLN 373 HA -0.20 0.43 1.04 -0.75 4.36 4.88 1a0sR1 GLN 373 HB2 0.05 0.02 0.21 -0.04 2.15 2.38 1a0sR1 GLN 373 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1a0sR1 GLN 373 HG2 -0.04 0.04 0.24 -0.04 2.40 2.61 1a0sR1 GLN 373 HG3 0.00 -0.08 -0.29 -0.04 2.39 1.98 1a0sR1 GLN 373 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1a0sR1 GLN 373 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 1a0sR1 TRP 374 H -0.49 0.57 0.44 -0.55 7.97 7.93 1a0sR1 TRP 374 HA 0.02 0.23 0.73 -0.75 4.62 4.85 1a0sR1 TRP 374 HB2 -0.06 0.03 0.14 -0.04 3.23 3.30 1a0sR1 TRP 374 HB3 -0.07 -0.04 0.16 -0.04 3.23 3.24 1a0sR1 TRP 374 HD1 0.01 -0.06 -0.24 -0.04 7.22 6.88 1a0sR1 TRP 374 HE1 -0.02 0.02 -0.20 -0.04 10.20 9.96 1a0sR1 TRP 374 HE3 -0.00 0.07 -0.54 -0.04 7.59 7.07 1a0sR1 TRP 374 HZ2 -0.02 0.23 -0.38 -0.04 7.44 7.23 1a0sR1 TRP 374 HZ3 0.00 0.00 -0.42 -0.04 7.13 6.67 1a0sR1 TRP 374 HH2 -0.01 0.07 -0.27 -0.04 7.19 6.95 1a0sR1 ALA 375 H 0.35 0.53 0.41 -0.55 8.40 9.14 1a0sR1 ALA 375 HA 0.36 0.26 1.08 -0.75 4.34 5.29 1a0sR1 ALA 375 HB3 0.20 -0.01 0.08 -0.04 1.41 1.64 1a0sR1 THR 376 H 0.34 0.93 0.52 -0.55 8.28 9.52 1a0sR1 THR 376 HA 0.12 0.26 1.27 -0.75 4.39 5.29 1a0sR1 THR 376 HB 0.12 -0.07 0.22 -0.04 4.32 4.54 1a0sR1 THR 376 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.10 1a0sR1 PHE 377 H 0.25 0.66 0.45 -0.55 8.34 9.15 1a0sR1 PHE 377 HA 0.13 0.31 1.06 -0.75 4.62 5.37 1a0sR1 PHE 377 HB2 0.18 -0.00 0.04 -0.04 3.15 3.32 1a0sR1 PHE 377 HB3 0.25 -0.06 0.22 -0.04 3.06 3.43 1a0sR1 PHE 377 HD2 0.12 -0.02 -0.01 -0.04 7.28 7.33 1a0sR1 PHE 377 HE2 0.07 -0.03 -0.06 -0.04 7.38 7.31 1a0sR1 PHE 377 HZ 0.05 -0.03 -0.03 -0.04 7.32 7.28 1a0sR1 ASN 378 H -0.35 0.60 0.35 -0.55 8.53 8.58 1a0sR1 ASN 378 HA -0.11 0.34 1.19 -0.75 4.76 5.42 1a0sR1 ASN 378 HB2 -0.04 -0.02 -0.08 -0.04 2.88 2.69 1a0sR1 ASN 378 HB3 -0.07 -0.03 -0.02 -0.04 2.79 2.63 1a0sR1 ASN 378 HD21 0.06 -0.02 -0.13 -0.04 7.03 6.90 1a0sR1 ASN 378 HD22 0.01 0.00 -0.22 -0.04 7.74 7.49 1a0sR1 LEU 379 H -0.09 0.35 0.29 -0.55 8.37 8.37 1a0sR1 LEU 379 HA -0.24 0.20 1.01 -0.75 4.35 4.57 1a0sR1 LEU 379 HB2 -0.15 0.02 -0.16 -0.04 1.64 1.31 1a0sR1 LEU 379 HB3 0.05 -0.06 0.23 -0.04 1.64 1.82 1a0sR1 LEU 379 HG 0.22 -0.01 -0.03 -0.04 1.64 1.77 1a0sR1 LEU 379 HD13 0.09 -0.00 -0.18 -0.04 0.93 0.79 1a0sR1 LEU 379 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 1a0sR1 ARG 380 H -0.33 0.62 0.29 -0.55 8.46 8.49 1a0sR1 ARG 380 HA 0.01 0.30 1.16 -0.75 4.34 5.05 1a0sR1 ARG 380 HB2 -0.36 -0.09 0.11 -0.04 1.90 1.52 1a0sR1 ARG 380 HB3 -0.86 -0.02 0.19 -0.04 1.80 1.07 1a0sR1 ARG 380 HG2 0.05 -0.02 -0.05 -0.04 1.67 1.61 1a0sR1 ARG 380 HG3 0.13 0.09 -0.03 -0.04 1.67 1.82 1a0sR1 ARG 380 HD2 0.12 0.09 -0.03 -0.04 3.22 3.37 1a0sR1 ARG 380 HD3 0.13 -0.10 0.02 -0.04 3.22 3.22 1a0sR1 LEU 381 H 0.20 0.69 0.42 -0.55 8.37 9.13 1a0sR1 LEU 381 HA 0.29 0.31 1.13 -0.75 4.35 5.32 1a0sR1 LEU 381 HB2 0.41 -0.04 0.17 -0.04 1.64 2.13 1a0sR1 LEU 381 HB3 0.64 0.03 0.02 -0.04 1.64 2.28 1a0sR1 LEU 381 HG 0.15 -0.05 -0.27 -0.04 1.64 1.43 1a0sR1 LEU 381 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.91 1a0sR1 LEU 381 HD23 0.20 0.01 -0.00 -0.04 0.89 1.06 1a0sR1 ILE 382 H 0.15 0.56 0.38 -0.55 8.25 8.78 1a0sR1 ILE 382 HA -0.07 0.26 1.20 -0.75 4.18 4.81 1a0sR1 ILE 382 HB -0.27 0.01 -0.13 -0.04 1.89 1.46 1a0sR1 ILE 382 HG12 0.05 -0.04 -0.22 -0.04 1.49 1.24 1a0sR1 ILE 382 HG13 -0.26 -0.02 0.03 -0.04 1.21 0.92 1a0sR1 ILE 382 HG23 -0.18 -0.00 -0.11 -0.04 0.93 0.60 1a0sR1 ILE 382 HD13 -0.94 0.02 -0.15 -0.04 0.88 -0.22 1a0sR1 GLN 383 H -0.40 0.50 0.23 -0.55 8.47 8.26 1a0sR1 GLN 383 HA -0.95 0.31 1.08 -0.75 4.36 4.04 1a0sR1 GLN 383 HB2 -2.70 -0.04 -0.03 -0.04 2.15 -0.66 1a0sR1 GLN 383 HB3 -0.63 0.02 0.21 -0.04 2.02 1.58 1a0sR1 GLN 383 HG2 -0.46 0.13 -0.28 -0.04 2.40 1.75 1a0sR1 GLN 383 HG3 -1.08 -0.04 -0.04 -0.04 2.39 1.19 1a0sR1 GLN 383 HE21 0.26 -0.03 -0.03 -0.04 6.97 7.13 1a0sR1 GLN 383 HE22 0.17 0.00 -0.04 -0.04 7.69 7.78 1a0sR1 ALA 384 H -0.36 0.65 0.28 -0.55 8.40 8.43 1a0sR1 ALA 384 HA -0.25 0.06 0.73 -0.75 4.34 4.13 1a0sR1 ALA 384 HB3 -0.14 0.01 0.11 -0.04 1.41 1.34 1a0sR1 ILE 385 H -0.14 0.45 0.49 -0.55 8.25 8.50 1a0sR1 ILE 385 HA -0.03 0.14 0.86 -0.75 4.18 4.39 1a0sR1 ILE 385 HB 0.04 0.05 0.01 -0.04 1.89 1.95 1a0sR1 ILE 385 HG12 -0.02 0.01 -0.04 -0.04 1.49 1.40 1a0sR1 ILE 385 HG13 -0.17 0.08 -0.44 -0.04 1.21 0.64 1a0sR1 ILE 385 HG23 0.16 -0.03 -0.08 -0.04 0.93 0.94 1a0sR1 ILE 385 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76 1a0sR1 ASN 386 H -0.01 0.43 0.40 -0.55 8.53 8.80 1a0sR1 ASN 386 HA 0.03 0.25 0.92 -0.75 4.76 5.20 1a0sR1 ASN 386 HB2 0.11 -0.58 0.23 -0.04 2.88 2.60 1a0sR1 ASN 386 HB3 0.06 -0.25 0.29 -0.04 2.79 2.85 1a0sR1 ASN 386 HD21 0.01 0.07 0.00 -0.04 7.03 7.08 1a0sR1 ASN 386 HD22 0.11 -0.03 0.04 -0.04 7.74 7.81 1a0sR1 GLN 387 H 0.03 0.15 0.25 -0.55 8.47 8.34 1a0sR1 GLN 387 HA -0.00 0.11 0.47 -0.75 4.36 4.18 1a0sR1 GLN 387 HB2 0.01 -0.01 0.15 -0.04 2.15 2.26 1a0sR1 GLN 387 HB3 0.02 -0.04 0.18 -0.04 2.02 2.14 1a0sR1 GLN 387 HG2 0.01 0.15 0.08 -0.04 2.40 2.60 1a0sR1 GLN 387 HG3 0.01 -0.02 0.09 -0.04 2.39 2.43 1a0sR1 GLN 387 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 1a0sR1 GLN 387 HE22 0.01 0.10 0.04 -0.04 7.69 7.80 1a0sR1 ASN 388 H 0.06 -0.19 0.00 -0.55 8.53 7.86 1a0sR1 ASN 388 HA 0.06 0.56 1.08 -0.75 4.76 5.70 1a0sR1 ASN 388 HB2 0.15 -0.08 0.09 -0.04 2.88 3.00 1a0sR1 ASN 388 HB3 0.18 0.02 0.17 -0.04 2.79 3.13 1a0sR1 ASN 388 HD21 0.04 -0.05 -0.03 -0.04 7.03 6.94 1a0sR1 ASN 388 HD22 0.05 0.39 0.01 -0.04 7.74 8.15 1a0sR1 PHE 389 H 0.10 -0.14 0.03 -0.55 8.34 7.78 1a0sR1 PHE 389 HA -0.34 0.45 1.25 -0.75 4.62 5.23 1a0sR1 PHE 389 HB2 -0.15 -0.03 -0.01 -0.04 3.15 2.92 1a0sR1 PHE 389 HB3 -0.13 -0.13 0.11 -0.04 3.06 2.87 1a0sR1 PHE 389 HD2 -0.86 -0.01 -0.05 -0.04 7.28 6.33 1a0sR1 PHE 389 HE2 -0.40 -0.02 -0.06 -0.04 7.38 6.85 1a0sR1 PHE 389 HZ -0.17 -0.03 0.02 -0.04 7.32 7.10 1a0sR1 ALA 390 H -0.89 0.80 0.49 -0.55 8.40 8.26 1a0sR1 ALA 390 HA -0.51 0.18 0.97 -0.75 4.34 4.23 1a0sR1 ALA 390 HB3 -0.32 -0.01 -0.12 -0.04 1.41 0.93 1a0sR1 LEU 391 H -0.44 0.59 0.30 -0.55 8.37 8.28 1a0sR1 LEU 391 HA -0.58 0.13 1.01 -0.75 4.35 4.16 1a0sR1 LEU 391 HB2 -0.18 -0.01 0.22 -0.04 1.64 1.62 1a0sR1 LEU 391 HB3 -0.29 0.02 0.02 -0.04 1.64 1.36 1a0sR1 LEU 391 HG -0.29 -0.01 -0.14 -0.04 1.64 1.15 1a0sR1 LEU 391 HD13 0.24 -0.01 -0.03 -0.04 0.93 1.09 1a0sR1 LEU 391 HD23 -0.22 0.03 0.01 -0.04 0.89 0.67 1a0sR1 ALA 392 H -0.43 0.60 0.24 -0.55 8.40 8.26 1a0sR1 ALA 392 HA -0.09 0.30 1.12 -0.75 4.34 4.92 1a0sR1 ALA 392 HB3 -0.07 0.00 0.08 -0.04 1.41 1.39 1a0sR1 TYR 393 H 0.24 0.69 0.50 -0.55 8.29 9.17 1a0sR1 TYR 393 HA 0.17 0.28 1.09 -0.75 4.56 5.35 1a0sR1 TYR 393 HB2 0.21 -0.07 0.13 -0.04 3.06 3.29 1a0sR1 TYR 393 HB3 0.20 0.02 0.11 -0.04 2.98 3.27 1a0sR1 TYR 393 HD2 0.25 0.06 -0.05 -0.04 7.15 7.37 1a0sR1 TYR 393 HE2 0.12 0.01 -0.07 -0.04 6.85 6.86 1a0sR1 GLU 394 H 0.23 0.64 0.43 -0.55 8.60 9.35 1a0sR1 GLU 394 HA 0.13 0.40 1.09 -0.75 4.29 5.16 1a0sR1 GLU 394 HB2 0.10 -0.01 -0.09 -0.04 2.09 2.05 1a0sR1 GLU 394 HB3 0.10 -0.02 0.03 -0.04 1.99 2.06 1a0sR1 GLU 394 HG2 0.08 -0.01 -0.23 -0.04 2.34 2.13 1a0sR1 GLU 394 HG3 0.05 0.05 0.00 -0.04 2.34 2.40 1a0sR1 GLY 395 H 0.09 0.44 0.36 -0.55 8.43 8.77 1a0sR1 GLY 395 HA2 0.17 0.41 1.24 -0.51 4.01 5.32 1a0sR1 GLY 395 HA3 0.17 -0.01 0.46 -0.51 4.01 4.12 1a0sR1 SER 396 H 0.19 0.62 0.44 -0.55 8.46 9.17 1a0sR1 SER 396 HA 0.14 0.39 1.36 -0.75 4.49 5.63 1a0sR1 SER 396 HB2 0.17 -0.01 0.16 -0.04 3.95 4.23 1a0sR1 SER 396 HB3 0.10 0.04 0.10 -0.04 3.93 4.13 1a0sR1 TYR 397 H 0.27 0.61 0.48 -0.55 8.29 9.11 1a0sR1 TYR 397 HA 0.12 0.31 1.07 -0.75 4.56 5.32 1a0sR1 TYR 397 HB2 0.27 0.01 0.03 -0.04 3.06 3.33 1a0sR1 TYR 397 HB3 0.29 -0.01 0.18 -0.04 2.98 3.40 1a0sR1 TYR 397 HD2 0.11 0.01 -0.01 -0.04 7.15 7.21 1a0sR1 TYR 397 HE2 -0.04 -0.04 -0.06 -0.04 6.85 6.68 1a0sR1 GLN 398 H -0.78 0.45 0.42 -0.55 8.47 8.01 1a0sR1 GLN 398 HA -0.18 0.43 1.08 -0.75 4.36 4.93 1a0sR1 GLN 398 HB2 -0.13 0.05 -0.04 -0.04 2.15 1.99 1a0sR1 GLN 398 HB3 -0.16 -0.11 0.10 -0.04 2.02 1.81 1a0sR1 GLN 398 HG2 -0.15 -0.08 -0.33 -0.04 2.40 1.79 1a0sR1 GLN 398 HG3 -0.05 0.11 -0.05 -0.04 2.39 2.36 1a0sR1 GLN 398 HE21 -0.59 0.40 -0.18 -0.04 6.97 6.56 1a0sR1 GLN 398 HE22 -0.36 -0.02 -0.22 -0.04 7.69 7.05 1a0sR1 TYR 399 H 0.05 0.57 0.44 -0.55 8.29 8.80 1a0sR1 TYR 399 HA -0.12 0.26 1.21 -0.75 4.56 5.16 1a0sR1 TYR 399 HB2 0.09 -0.01 0.05 -0.04 3.06 3.14 1a0sR1 TYR 399 HB3 0.09 -0.01 0.16 -0.04 2.98 3.18 1a0sR1 TYR 399 HD2 0.08 -0.04 -0.14 -0.04 7.15 7.01 1a0sR1 TYR 399 HE2 0.06 -0.04 -0.07 -0.04 6.85 6.76 1a0sR1 MET 400 H -0.86 0.56 0.43 -0.55 8.47 8.07 1a0sR1 MET 400 HA -0.05 0.31 1.00 -0.75 4.52 5.02 1a0sR1 MET 400 HB2 -0.02 0.02 0.07 -0.04 2.15 2.18 1a0sR1 MET 400 HB3 -0.07 -0.01 -0.11 -0.04 2.03 1.80 1a0sR1 MET 400 HG2 -0.26 0.13 0.10 -0.04 2.63 2.56 1a0sR1 MET 400 HG3 -0.18 -0.00 -0.17 -0.04 2.56 2.16 1a0sR1 MET 400 HE3 -0.17 0.01 -0.17 -0.04 2.10 1.73 1a0sR1 ASP 401 H -0.00 0.74 0.30 -0.55 8.40 8.89 1a0sR1 ASP 401 HA -0.06 0.17 0.95 -0.75 4.63 4.93 1a0sR1 ASP 401 HB2 0.13 -0.03 0.00 -0.04 2.71 2.77 1a0sR1 ASP 401 HB3 0.07 -0.03 0.25 -0.04 2.70 2.95 1a0sR1 LEU 402 H -0.01 0.88 0.35 -0.55 8.37 9.05 1a0sR1 LEU 402 HA -0.02 0.18 1.15 -0.75 4.35 4.91 1a0sR1 LEU 402 HB2 0.11 -0.01 0.14 -0.04 1.64 1.84 1a0sR1 LEU 402 HB3 0.19 0.02 0.05 -0.04 1.64 1.85 1a0sR1 LEU 402 HG -0.01 -0.09 -0.19 -0.04 1.64 1.31 1a0sR1 LEU 402 HD13 -0.38 0.00 -0.20 -0.04 0.93 0.31 1a0sR1 LEU 402 HD23 0.36 0.00 -0.08 -0.04 0.89 1.13 1a0sR1 LYS 403 H -0.28 0.79 0.32 -0.55 8.42 8.69 1a0sR1 LYS 403 HA -0.04 0.07 0.86 -0.75 4.32 4.45 1a0sR1 LYS 403 HB2 -0.10 0.04 0.25 -0.04 1.87 2.02 1a0sR1 LYS 403 HB3 -0.05 -0.01 0.17 -0.04 1.79 1.86 1a0sR1 LYS 403 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.42 1a0sR1 LYS 403 HG3 -0.02 -0.01 -0.53 -0.04 1.46 0.85 1a0sR1 LYS 403 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 1a0sR1 LYS 403 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 1a0sR1 LYS 403 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.89 1a0sR1 LYS 403 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 1a0sR1 PRO 404 HA -0.11 0.05 0.47 -0.51 4.44 4.34 1a0sR1 PRO 404 HB2 0.10 0.09 -0.12 -0.04 2.28 2.31 1a0sR1 PRO 404 HB3 0.19 0.05 -0.05 -0.04 2.02 2.17 1a0sR1 PRO 404 HG2 -0.00 0.01 -0.29 -0.04 2.03 1.71 1a0sR1 PRO 404 HG3 -0.03 0.12 -0.53 -0.04 2.03 1.54 1a0sR1 PRO 404 HD2 0.01 0.09 -0.03 -0.04 3.68 3.72 1a0sR1 PRO 404 HD3 0.09 0.12 -0.34 -0.04 3.65 3.48 1a0sR1 GLU 405 H -0.01 0.08 -0.22 -0.55 8.60 7.90 1a0sR1 GLU 405 HA 0.01 0.03 0.28 -0.75 4.29 3.86 1a0sR1 GLU 405 HB2 0.03 0.07 -0.04 -0.04 2.09 2.11 1a0sR1 GLU 405 HB3 0.02 0.02 0.14 -0.04 1.99 2.14 1a0sR1 GLU 405 HG2 -0.03 0.01 -0.29 -0.04 2.34 1.99 1a0sR1 GLU 405 HG3 -0.00 0.12 -0.38 -0.04 2.34 2.04 1a0sR1 GLY 406 H 0.02 0.17 -0.11 -0.55 8.43 7.96 1a0sR1 GLY 406 HA2 -0.00 0.08 0.31 -0.51 4.01 3.88 1a0sR1 GLY 406 HA3 0.02 0.10 0.36 -0.51 4.01 3.99 1a0sR1 TYR 407 H 0.18 0.39 -0.68 -0.55 8.29 7.62 1a0sR1 TYR 407 HA -0.01 0.01 0.39 -0.75 4.56 4.19 1a0sR1 TYR 407 HB2 0.09 0.09 0.04 -0.04 3.06 3.23 1a0sR1 TYR 407 HB3 0.11 -0.04 0.04 -0.04 2.98 3.04 1a0sR1 TYR 407 HD2 0.02 0.01 -0.11 -0.04 7.15 7.03 1a0sR1 TYR 407 HE2 -0.33 0.03 -0.05 -0.04 6.85 6.47 1a0sR1 ASN 408 H -0.49 0.14 0.20 -0.55 8.53 7.83 1a0sR1 ASN 408 HA -0.34 0.02 0.34 -0.75 4.76 4.02 1a0sR1 ASN 408 HB2 -0.38 0.04 -0.44 -0.04 2.88 2.06 1a0sR1 ASN 408 HB3 -0.23 0.02 0.18 -0.04 2.79 2.72 1a0sR1 ASN 408 HD21 -0.22 -0.01 -0.02 -0.04 7.03 6.75 1a0sR1 ASN 408 HD22 -0.17 0.01 -0.02 -0.04 7.74 7.52 1a0sR1 ASP 409 H -0.12 0.45 -0.23 -0.55 8.40 7.95 1a0sR1 ASP 409 HA -0.08 0.02 0.25 -0.75 4.63 4.07 1a0sR1 ASP 409 HB2 -0.11 0.14 -0.16 -0.04 2.71 2.54 1a0sR1 ASP 409 HB3 -0.08 -0.04 0.23 -0.04 2.70 2.77 1a0sR1 ARG 410 H -0.11 0.28 -0.51 -0.55 8.46 7.56 1a0sR1 ARG 410 HA -0.34 0.39 0.76 -0.75 4.34 4.40 1a0sR1 ARG 410 HB2 -0.11 -0.12 -0.04 -0.04 1.90 1.59 1a0sR1 ARG 410 HB3 -0.69 -0.02 -0.02 -0.04 1.80 1.03 1a0sR1 ARG 410 HG2 -0.17 0.11 -0.08 -0.04 1.67 1.49 1a0sR1 ARG 410 HG3 -0.14 -0.12 -0.07 -0.04 1.67 1.29 1a0sR1 ARG 410 HD2 -1.19 -0.04 -0.12 -0.04 3.22 1.82 1a0sR1 ARG 410 HD3 -0.37 0.11 -0.14 -0.04 3.22 2.78 1a0sR1 GLN 411 H -0.19 0.68 0.35 -0.55 8.47 8.76 1a0sR1 GLN 411 HA -0.02 -0.02 0.86 -0.75 4.36 4.42 1a0sR1 GLN 411 HB2 0.00 0.36 0.12 -0.04 2.15 2.60 1a0sR1 GLN 411 HB3 0.02 -0.03 0.01 -0.04 2.02 1.97 1a0sR1 GLN 411 HG2 -0.04 0.10 -0.17 -0.04 2.40 2.25 1a0sR1 GLN 411 HG3 -0.00 -0.03 -0.02 -0.04 2.39 2.30 1a0sR1 GLN 411 HE21 -0.02 -0.11 -0.06 -0.04 6.97 6.74 1a0sR1 GLN 411 HE22 -0.04 0.08 -0.43 -0.04 7.69 7.25 1a0sR1 ALA 412 H 0.02 0.02 0.14 -0.55 8.40 8.04 1a0sR1 ALA 412 HA 0.07 0.11 0.50 -0.75 4.34 4.27 1a0sR1 ALA 412 HB3 0.02 -0.03 0.19 -0.04 1.41 1.55 1a0sR1 VAL 413 H 0.09 0.49 0.45 -0.55 8.24 8.71 1a0sR1 VAL 413 HA 0.06 0.11 0.66 -0.75 4.13 4.21 1a0sR1 VAL 413 HB 0.20 0.20 -0.21 -0.04 2.12 2.27 1a0sR1 VAL 413 HG13 -0.02 -0.04 -0.14 -0.04 0.97 0.73 1a0sR1 VAL 413 HG23 0.09 -0.02 -0.09 -0.04 0.95 0.88 1a0sR1 ASN 414 H 0.02 0.29 0.19 -0.55 8.53 8.49 1a0sR1 ASN 414 HA -0.14 0.33 0.64 -0.75 4.76 4.84 1a0sR1 ASN 414 HB2 -0.03 0.07 0.34 -0.04 2.88 3.22 1a0sR1 ASN 414 HB3 0.01 0.02 0.02 -0.04 2.79 2.80 1a0sR1 ASN 414 HD21 0.06 0.00 0.00 -0.04 7.03 7.06 1a0sR1 ASN 414 HD22 0.04 -0.07 -0.06 -0.04 7.74 7.62 1a0sR1 GLY 415 H -0.40 0.57 0.46 -0.55 8.43 8.51 1a0sR1 GLY 415 HA2 0.11 0.03 0.42 -0.51 4.01 4.06 1a0sR1 GLY 415 HA3 0.03 0.06 0.77 -0.51 4.01 4.36 1a0sR1 SER 416 H 0.07 0.10 0.36 -0.55 8.46 8.44 1a0sR1 SER 416 HA -0.15 0.40 1.36 -0.75 4.49 5.35 1a0sR1 SER 416 HB2 -0.38 0.08 0.14 -0.04 3.95 3.76 1a0sR1 SER 416 HB3 0.19 -0.01 0.04 -0.04 3.93 4.12 1a0sR1 PHE 417 H -0.27 0.58 0.49 -0.55 8.34 8.58 1a0sR1 PHE 417 HA -0.02 0.21 1.07 -0.75 4.62 5.12 1a0sR1 PHE 417 HB2 -0.19 -0.06 -0.00 -0.04 3.15 2.86 1a0sR1 PHE 417 HB3 -0.23 -0.04 0.10 -0.04 3.06 2.86 1a0sR1 PHE 417 HD2 -0.18 -0.06 -0.22 -0.04 7.28 6.78 1a0sR1 PHE 417 HE2 -0.37 0.00 -0.17 -0.04 7.38 6.80 1a0sR1 PHE 417 HZ -0.07 0.02 -0.12 -0.04 7.32 7.11 1a0sR1 TYR 418 H -0.53 0.68 0.44 -0.55 8.29 8.33 1a0sR1 TYR 418 HA 0.13 0.36 1.20 -0.75 4.56 5.49 1a0sR1 TYR 418 HB2 -0.05 -0.07 0.10 -0.04 3.06 2.99 1a0sR1 TYR 418 HB3 0.13 0.04 0.05 -0.04 2.98 3.15 1a0sR1 TYR 418 HD2 0.17 0.05 -0.07 -0.04 7.15 7.25 1a0sR1 TYR 418 HE2 0.17 -0.02 -0.07 -0.04 6.85 6.88 1a0sR1 LYS 419 H 0.24 0.58 0.43 -0.55 8.42 9.12 1a0sR1 LYS 419 HA 0.06 0.36 1.11 -0.75 4.32 5.09 1a0sR1 LYS 419 HB2 0.30 0.01 -0.10 -0.04 1.87 2.03 1a0sR1 LYS 419 HB3 0.18 -0.16 0.12 -0.04 1.79 1.88 1a0sR1 LYS 419 HG2 0.12 -0.02 -0.27 -0.04 1.46 1.25 1a0sR1 LYS 419 HG3 0.10 0.09 0.01 -0.04 1.46 1.62 1a0sR1 LYS 419 HD2 0.07 0.07 -0.21 -0.04 1.69 1.58 1a0sR1 LYS 419 HD3 0.15 -0.03 -0.13 -0.04 1.68 1.63 1a0sR1 LYS 419 HE2 0.02 0.31 -0.32 -0.04 2.99 2.95 1a0sR1 LYS 419 HE3 0.08 -0.19 -0.16 -0.04 2.99 2.67 1a0sR1 LEU 420 H 0.18 0.62 0.39 -0.55 8.37 9.02 1a0sR1 LEU 420 HA 0.19 0.30 1.12 -0.75 4.35 5.21 1a0sR1 LEU 420 HB2 0.25 -0.05 0.24 -0.04 1.64 2.04 1a0sR1 LEU 420 HB3 0.16 0.01 0.09 -0.04 1.64 1.86 1a0sR1 LEU 420 HG 0.26 -0.06 -0.19 -0.04 1.64 1.61 1a0sR1 LEU 420 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1a0sR1 LEU 420 HD23 0.16 0.06 0.16 -0.04 0.89 1.23 1a0sR1 THR 421 H 0.19 0.59 0.39 -0.55 8.28 8.90 1a0sR1 THR 421 HA 0.20 0.35 1.22 -0.75 4.39 5.40 1a0sR1 THR 421 HB 0.10 -0.14 0.00 -0.04 4.32 4.24 1a0sR1 THR 421 HG23 0.06 0.00 -0.40 -0.04 1.22 0.84 1a0sR1 PHE 422 H 0.32 0.61 0.37 -0.55 8.34 9.09 1a0sR1 PHE 422 HA -0.05 0.18 1.01 -0.75 4.62 5.01 1a0sR1 PHE 422 HB2 0.17 -0.03 0.04 -0.04 3.15 3.29 1a0sR1 PHE 422 HB3 0.16 0.01 0.24 -0.04 3.06 3.42 1a0sR1 PHE 422 HD2 -0.16 0.00 0.02 -0.04 7.28 7.10 1a0sR1 PHE 422 HE2 -0.03 -0.02 -0.04 -0.04 7.38 7.25 1a0sR1 PHE 422 HZ 0.04 -0.02 -0.02 -0.04 7.32 7.28 1a0sR1 ALA 423 H -0.48 0.87 0.29 -0.55 8.40 8.52 1a0sR1 ALA 423 HA -0.17 0.36 1.34 -0.75 4.34 5.11 1a0sR1 ALA 423 HB3 0.04 -0.04 -0.09 -0.04 1.41 1.28 1a0sR1 PRO 424 HA -0.46 0.09 0.75 -0.51 4.44 4.31 1a0sR1 PRO 424 HB2 0.15 -0.05 0.23 -0.04 2.28 2.56 1a0sR1 PRO 424 HB3 0.18 0.02 0.15 -0.04 2.02 2.32 1a0sR1 PRO 424 HG2 0.06 0.00 0.07 -0.04 2.03 2.12 1a0sR1 PRO 424 HG3 -0.26 0.01 0.08 -0.04 2.03 1.81 1a0sR1 PRO 424 HD2 -0.02 0.19 0.10 -0.04 3.68 3.91 1a0sR1 PRO 424 HD3 -0.75 0.09 -0.04 -0.04 3.65 2.90 1a0sR1 THR 425 H -0.55 0.72 0.52 -0.55 8.28 8.42 1a0sR1 THR 425 HA 0.04 0.25 1.21 -0.75 4.39 5.13 1a0sR1 THR 425 HB -0.24 -0.11 0.02 -0.04 4.32 3.95 1a0sR1 THR 425 HG23 -0.03 0.01 -0.21 -0.04 1.22 0.95 1a0sR1 PHE 426 H 0.26 0.70 0.43 -0.55 8.34 9.18 1a0sR1 PHE 426 HA 0.13 0.34 1.15 -0.75 4.62 5.48 1a0sR1 PHE 426 HB2 0.12 -0.01 0.23 -0.04 3.15 3.45 1a0sR1 PHE 426 HB3 0.09 -0.02 0.06 -0.04 3.06 3.15 1a0sR1 PHE 426 HD2 0.23 0.08 -0.02 -0.04 7.28 7.53 1a0sR1 PHE 426 HE2 -0.05 -0.03 -0.05 -0.04 7.38 7.21 1a0sR1 PHE 426 HZ -0.27 -0.03 -0.04 -0.04 7.32 6.94 1a0sR1 LYS 427 H 0.14 0.68 0.42 -0.55 8.42 9.10 1a0sR1 LYS 427 HA 0.05 0.05 0.48 -0.75 4.32 4.16 1a0sR1 LYS 427 HB2 -0.02 -0.09 0.10 -0.04 1.87 1.82 1a0sR1 LYS 427 HB3 -0.01 0.10 0.03 -0.04 1.79 1.87 1a0sR1 LYS 427 HG2 -0.04 -0.05 -0.31 -0.04 1.46 1.02 1a0sR1 LYS 427 HG3 -0.03 0.10 -0.36 -0.04 1.46 1.14 1a0sR1 LYS 427 HD2 -0.07 -0.04 -0.25 -0.04 1.69 1.29 1a0sR1 LYS 427 HD3 -0.09 -0.07 -0.26 -0.04 1.68 1.22 1a0sR1 LYS 427 HE2 -0.05 -0.14 -0.45 -0.04 2.99 2.30 1a0sR1 LYS 427 HE3 -0.06 0.10 -0.24 -0.04 2.99 2.74 1a0sR1 VAL 428 H 0.00 0.09 0.19 -0.55 8.24 7.97 1a0sR1 VAL 428 HA 0.03 0.23 1.04 -0.75 4.13 4.67 1a0sR1 VAL 428 HB 0.01 -0.01 0.08 -0.04 2.12 2.15 1a0sR1 VAL 428 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.87 1a0sR1 VAL 428 HG23 -0.00 0.00 0.04 -0.04 0.95 0.95 1a0sR1 GLY 429 H -0.01 -0.01 0.09 -0.55 8.43 7.95 1a0sR1 GLY 429 HA2 0.00 0.06 0.33 -0.51 4.01 3.89 1a0sR1 GLY 429 HA3 -0.01 -0.02 0.31 -0.51 4.01 3.78 1a0sR1 SER 430 H 0.00 0.06 0.12 -0.55 8.46 8.10 1a0sR1 SER 430 HA -0.02 0.08 0.44 -0.75 4.49 4.24 1a0sR1 SER 430 HB2 0.01 0.06 0.14 -0.04 3.95 4.12 1a0sR1 SER 430 HB3 0.02 -0.03 0.19 -0.04 3.93 4.06 1a0sR1 ILE 431 H -0.06 0.24 0.21 -0.55 8.25 8.10 1a0sR1 ILE 431 HA -0.11 0.16 0.25 -0.75 4.18 3.72 1a0sR1 ILE 431 HB -0.11 -0.04 0.05 -0.04 1.89 1.75 1a0sR1 ILE 431 HG12 -0.10 0.01 -0.20 -0.04 1.49 1.16 1a0sR1 ILE 431 HG13 -0.06 0.18 -0.01 -0.04 1.21 1.28 1a0sR1 ILE 431 HG23 -0.20 -0.02 -0.20 -0.04 0.93 0.47 1a0sR1 ILE 431 HD13 -0.11 -0.02 -0.29 -0.04 0.88 0.42 1a0sR1 GLY 432 H -0.08 0.01 -0.33 -0.55 8.43 7.48 1a0sR1 GLY 432 HA2 -0.22 0.12 0.29 -0.51 4.01 3.69 1a0sR1 GLY 432 HA3 -0.09 -0.01 0.14 -0.51 4.01 3.53 1a0sR1 ASP 433 H -0.07 0.34 -0.54 -0.55 8.40 7.58 1a0sR1 ASP 433 HA 0.05 0.07 0.68 -0.75 4.63 4.68 1a0sR1 ASP 433 HB2 0.06 -0.03 0.04 -0.04 2.71 2.74 1a0sR1 ASP 433 HB3 0.04 0.13 0.16 -0.04 2.70 2.99 1a0sR1 PHE 434 H 0.13 0.17 0.07 -0.55 8.34 8.16 1a0sR1 PHE 434 HA -0.01 0.19 0.36 -0.75 4.62 4.42 1a0sR1 PHE 434 HB2 -0.16 -0.05 0.04 -0.04 3.15 2.94 1a0sR1 PHE 434 HB3 0.06 -0.03 -0.02 -0.04 3.06 3.03 1a0sR1 PHE 434 HD2 0.13 -0.01 -0.04 -0.04 7.28 7.32 1a0sR1 PHE 434 HE2 -0.08 -0.00 -0.24 -0.04 7.38 7.01 1a0sR1 PHE 434 HZ -0.11 0.08 -0.46 -0.04 7.32 6.79 1a0sR1 PHE 435 H 0.20 -0.08 -0.50 -0.55 8.34 7.40 1a0sR1 PHE 435 HA 0.34 0.29 0.76 -0.75 4.62 5.26 1a0sR1 PHE 435 HB2 0.24 -0.02 -0.07 -0.04 3.15 3.26 1a0sR1 PHE 435 HB3 0.42 0.01 0.02 -0.04 3.06 3.47 1a0sR1 PHE 435 HD2 0.22 0.02 -0.11 -0.04 7.28 7.37 1a0sR1 PHE 435 HE2 0.00 -0.04 -0.11 -0.04 7.38 7.19 1a0sR1 PHE 435 HZ 0.06 -0.01 -0.10 -0.04 7.32 7.22 1a0sR1 SER 436 H 0.09 0.27 -0.28 -0.55 8.46 8.00 1a0sR1 SER 436 HA 0.05 -0.02 0.47 -0.75 4.49 4.24 1a0sR1 SER 436 HB2 -0.02 -0.11 -0.05 -0.04 3.95 3.74 1a0sR1 SER 436 HB3 0.04 -0.13 0.08 -0.04 3.93 3.89 1a0sR1 ARG 437 H -0.23 0.05 0.17 -0.55 8.46 7.90 1a0sR1 ARG 437 HA -0.41 0.44 1.17 -0.75 4.34 4.79 1a0sR1 ARG 437 HB2 -1.57 0.07 0.07 -0.04 1.90 0.43 1a0sR1 ARG 437 HB3 -0.73 -0.16 0.02 -0.04 1.80 0.89 1a0sR1 ARG 437 HG2 -3.83 0.02 -0.21 -0.04 1.67 -2.39 1a0sR1 ARG 437 HG3 -1.36 -0.16 -0.32 -0.04 1.67 -0.21 1a0sR1 ARG 437 HD2 -0.50 -0.08 -0.19 -0.04 3.22 2.40 1a0sR1 ARG 437 HD3 -0.43 0.13 -0.04 -0.04 3.22 2.84 1a0sR1 PRO 438 HA -0.10 0.10 0.59 -0.51 4.44 4.51 1a0sR1 PRO 438 HB2 -0.04 -0.10 0.22 -0.04 2.28 2.31 1a0sR1 PRO 438 HB3 -0.05 0.04 0.15 -0.04 2.02 2.12 1a0sR1 PRO 438 HG2 -0.04 0.01 0.12 -0.04 2.03 2.09 1a0sR1 PRO 438 HG3 -0.05 0.05 0.14 -0.04 2.03 2.13 1a0sR1 PRO 438 HD2 -0.08 0.00 0.11 -0.04 3.68 3.67 1a0sR1 PRO 438 HD3 -0.13 0.08 0.27 -0.04 3.65 3.83 1a0sR1 GLU 439 H -0.09 0.43 0.57 -0.55 8.60 8.96 1a0sR1 GLU 439 HA 0.01 0.17 0.45 -0.75 4.29 4.16 1a0sR1 GLU 439 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 1a0sR1 GLU 439 HB3 -0.07 0.07 -0.02 -0.04 1.99 1.93 1a0sR1 GLU 439 HG2 -0.10 0.16 0.10 -0.04 2.34 2.46 1a0sR1 GLU 439 HG3 -0.01 -0.13 -0.09 -0.04 2.34 2.08 1a0sR1 ILE 440 H 0.11 0.65 0.35 -0.55 8.25 8.81 1a0sR1 ILE 440 HA 0.01 0.24 1.07 -0.75 4.18 4.74 1a0sR1 ILE 440 HB 0.14 -0.04 0.20 -0.04 1.89 2.14 1a0sR1 ILE 440 HG12 -0.02 0.04 0.06 -0.04 1.49 1.53 1a0sR1 ILE 440 HG13 0.01 -0.05 -0.21 -0.04 1.21 0.93 1a0sR1 ILE 440 HG23 -0.05 -0.00 -0.11 -0.04 0.93 0.72 1a0sR1 ILE 440 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 1a0sR1 ARG 441 H 0.01 0.59 0.34 -0.55 8.46 8.85 1a0sR1 ARG 441 HA 0.20 0.30 1.25 -0.75 4.34 5.33 1a0sR1 ARG 441 HB2 0.14 0.12 0.00 -0.04 1.90 2.13 1a0sR1 ARG 441 HB3 0.08 -0.04 -0.14 -0.04 1.80 1.66 1a0sR1 ARG 441 HG2 0.26 -0.05 -0.04 -0.04 1.67 1.81 1a0sR1 ARG 441 HG3 0.16 -0.07 -0.12 -0.04 1.67 1.60 1a0sR1 ARG 441 HD2 0.06 -0.05 -0.19 -0.04 3.22 3.01 1a0sR1 ARG 441 HD3 0.10 -0.01 -0.18 -0.04 3.22 3.09 1a0sR1 PHE 442 H 0.32 0.69 0.40 -0.55 8.34 9.20 1a0sR1 PHE 442 HA -0.24 0.23 0.99 -0.75 4.62 4.85 1a0sR1 PHE 442 HB2 0.06 0.01 0.23 -0.04 3.15 3.41 1a0sR1 PHE 442 HB3 0.01 -0.01 0.19 -0.04 3.06 3.21 1a0sR1 PHE 442 HD2 0.12 0.06 0.03 -0.04 7.28 7.45 1a0sR1 PHE 442 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.30 1a0sR1 PHE 442 HZ -0.06 -0.03 -0.03 -0.04 7.32 7.16 1a0sR1 TYR 443 H -0.26 0.40 0.40 -0.55 8.29 8.28 1a0sR1 TYR 443 HA 0.12 0.24 0.79 -0.75 4.56 4.96 1a0sR1 TYR 443 HB2 0.09 -0.04 -0.01 -0.04 3.06 3.06 1a0sR1 TYR 443 HB3 0.04 0.08 -0.12 -0.04 2.98 2.94 1a0sR1 TYR 443 HD2 0.07 0.03 -0.48 -0.04 7.15 6.73 1a0sR1 TYR 443 HE2 0.05 0.04 -0.30 -0.04 6.85 6.59 1a0sR1 THR 444 H 0.36 0.46 0.35 -0.55 8.28 8.90 1a0sR1 THR 444 HA 0.10 0.40 1.01 -0.75 4.39 5.15 1a0sR1 THR 444 HB 0.41 -0.07 0.20 -0.04 4.32 4.81 1a0sR1 THR 444 HG23 0.17 0.01 0.04 -0.04 1.22 1.41 1a0sR1 SER 445 H 0.08 0.42 0.42 -0.55 8.46 8.83 1a0sR1 SER 445 HA 0.16 0.34 1.24 -0.75 4.49 5.48 1a0sR1 SER 445 HB2 0.07 -0.03 0.03 -0.04 3.95 3.97 1a0sR1 SER 445 HB3 0.07 0.01 0.05 -0.04 3.93 4.01 1a0sR1 TRP 446 H 0.11 0.58 0.46 -0.55 7.97 8.57 1a0sR1 TRP 446 HA -0.67 0.31 0.99 -0.75 4.62 4.49 1a0sR1 TRP 446 HB2 -1.67 -0.01 0.06 -0.04 3.23 1.57 1a0sR1 TRP 446 HB3 -0.46 0.01 0.18 -0.04 3.23 2.92 1a0sR1 TRP 446 HD1 -0.18 -0.06 -0.12 -0.04 7.22 6.82 1a0sR1 TRP 446 HE1 -0.19 -0.03 -0.15 -0.04 10.20 9.79 1a0sR1 TRP 446 HE3 -1.91 0.04 -0.06 -0.04 7.59 5.62 1a0sR1 TRP 446 HZ2 -0.18 -0.02 -0.08 -0.04 7.44 7.12 1a0sR1 TRP 446 HZ3 -0.05 0.00 -0.03 -0.04 7.13 7.01 1a0sR1 TRP 446 HH2 -0.11 -0.05 0.02 -0.04 7.19 7.01 1a0sR1 MET 447 H -0.84 0.45 0.41 -0.55 8.47 7.94 1a0sR1 MET 447 HA -0.49 0.34 1.07 -0.75 4.52 4.69 1a0sR1 MET 447 HB2 -0.10 -0.02 0.09 -0.04 2.15 2.08 1a0sR1 MET 447 HB3 -0.19 0.01 0.06 -0.04 2.03 1.87 1a0sR1 MET 447 HG2 0.03 0.04 0.07 -0.04 2.63 2.73 1a0sR1 MET 447 HG3 0.00 -0.05 -0.32 -0.04 2.56 2.14 1a0sR1 MET 447 HE3 0.27 0.02 -0.10 -0.04 2.10 2.25 1a0sR1 ASP 448 H -0.50 0.52 0.40 -0.55 8.40 8.27 1a0sR1 ASP 448 HA -0.84 0.42 0.67 -0.75 4.63 4.12 1a0sR1 ASP 448 HB2 -0.85 -0.04 -0.31 -0.04 2.71 1.47 1a0sR1 ASP 448 HB3 -0.13 -0.05 -0.06 -0.04 2.70 2.42 1a0sR1 TRP 449 H -0.74 0.36 0.25 -0.55 7.97 7.29 1a0sR1 TRP 449 HA -0.11 0.17 0.73 -0.75 4.62 4.65 1a0sR1 TRP 449 HB2 0.01 -0.00 0.13 -0.04 3.23 3.32 1a0sR1 TRP 449 HB3 -0.24 0.01 -0.02 -0.04 3.23 2.95 1a0sR1 TRP 449 HD1 -0.00 0.20 -0.36 -0.04 7.22 7.02 1a0sR1 TRP 449 HE1 -0.02 0.01 -0.12 -0.04 10.20 10.03 1a0sR1 TRP 449 HE3 -0.61 -0.10 -0.45 -0.04 7.59 6.39 1a0sR1 TRP 449 HZ2 -0.19 0.06 -0.16 -0.04 7.44 7.11 1a0sR1 TRP 449 HZ3 -0.65 -0.02 -0.24 -0.04 7.13 6.18 1a0sR1 TRP 449 HH2 -1.17 -0.10 -0.26 -0.04 7.19 5.63 1a0sR1 SER 450 H 0.19 0.42 0.35 -0.55 8.46 8.87 1a0sR1 SER 450 HA 0.05 0.05 0.61 -0.75 4.49 4.44 1a0sR1 SER 450 HB2 0.13 -0.02 0.34 -0.04 3.95 4.36 1a0sR1 SER 450 HB3 0.10 0.02 0.23 -0.04 3.93 4.24 1a0sR1 LYS 451 H -0.03 0.15 0.30 -0.55 8.42 8.28 1a0sR1 LYS 451 HA 0.05 0.19 0.37 -0.75 4.32 4.17 1a0sR1 LYS 451 HB2 0.02 0.05 0.09 -0.04 1.87 1.98 1a0sR1 LYS 451 HB3 -0.08 0.06 0.18 -0.04 1.79 1.92 1a0sR1 LYS 451 HG2 -0.01 -0.03 0.16 -0.04 1.46 1.55 1a0sR1 LYS 451 HG3 0.03 -0.06 0.05 -0.04 1.46 1.44 1a0sR1 LYS 451 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 1a0sR1 LYS 451 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 1a0sR1 LYS 451 HE2 0.02 0.03 -0.05 -0.04 2.99 2.96 1a0sR1 LYS 451 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 1a0sR1 LYS 452 H 0.08 0.03 -0.25 -0.55 8.42 7.73 1a0sR1 LYS 452 HA 0.08 0.08 0.38 -0.75 4.32 4.11 1a0sR1 LYS 452 HB2 0.06 -0.03 0.15 -0.04 1.87 2.02 1a0sR1 LYS 452 HB3 0.08 0.10 0.14 -0.04 1.79 2.06 1a0sR1 LYS 452 HG2 0.07 -0.04 -0.02 -0.04 1.46 1.43 1a0sR1 LYS 452 HG3 0.06 0.02 0.13 -0.04 1.46 1.64 1a0sR1 LYS 452 HD2 0.05 -0.02 0.07 -0.04 1.69 1.75 1a0sR1 LYS 452 HD3 0.05 0.04 0.12 -0.04 1.68 1.85 1a0sR1 LYS 452 HE2 0.05 0.08 0.06 -0.04 2.99 3.14 1a0sR1 LYS 452 HE3 0.05 0.01 0.04 -0.04 2.99 3.05 1a0sR1 LEU 453 H 0.18 0.47 -0.28 -0.55 8.37 8.19 1a0sR1 LEU 453 HA 0.07 -0.04 0.29 -0.75 4.35 3.92 1a0sR1 LEU 453 HB2 0.29 0.15 -0.01 -0.04 1.64 2.03 1a0sR1 LEU 453 HB3 -0.03 -0.07 -0.00 -0.04 1.64 1.50 1a0sR1 LEU 453 HG 0.15 0.02 0.05 -0.04 1.64 1.82 1a0sR1 LEU 453 HD13 0.14 -0.02 -0.15 -0.04 0.93 0.86 1a0sR1 LEU 453 HD23 -0.05 -0.03 -0.21 -0.04 0.89 0.55 1a0sR1 ASN 454 H 0.22 0.45 -0.33 -0.55 8.53 8.33 1a0sR1 ASN 454 HA 0.13 0.25 0.40 -0.75 4.76 4.78 1a0sR1 ASN 454 HB2 0.15 0.04 0.08 -0.04 2.88 3.10 1a0sR1 ASN 454 HB3 0.15 -0.01 0.13 -0.04 2.79 3.01 1a0sR1 ASN 454 HD21 0.23 0.20 0.14 -0.04 7.03 7.56 1a0sR1 ASN 454 HD22 0.15 -0.07 0.09 -0.04 7.74 7.86 1a0sR1 ASN 455 H 0.11 0.51 -0.27 -0.55 8.53 8.34 1a0sR1 ASN 455 HA 0.07 0.15 0.55 -0.75 4.76 4.77 1a0sR1 ASN 455 HB2 0.07 0.10 0.08 -0.04 2.88 3.10 1a0sR1 ASN 455 HB3 0.05 -0.06 0.11 -0.04 2.79 2.84 1a0sR1 ASN 455 HD21 0.05 -0.08 0.01 -0.04 7.03 6.97 1a0sR1 ASN 455 HD22 0.06 -0.00 0.08 -0.04 7.74 7.83 1a0sR1 TYR 456 H 0.18 0.38 -0.25 -0.55 8.29 8.05 1a0sR1 TYR 456 HA 0.02 0.21 0.43 -0.75 4.56 4.47 1a0sR1 TYR 456 HB2 0.00 -0.04 0.14 -0.04 3.06 3.12 1a0sR1 TYR 456 HB3 -0.01 0.02 0.15 -0.04 2.98 3.10 1a0sR1 TYR 456 HD2 0.01 0.09 -0.03 -0.04 7.15 7.18 1a0sR1 TYR 456 HE2 0.09 -0.04 -0.08 -0.04 6.85 6.78 1a0sR1 ALA 457 H 0.11 0.36 -0.05 -0.55 8.40 8.28 1a0sR1 ALA 457 HA -0.10 0.27 0.72 -0.75 4.34 4.48 1a0sR1 ALA 457 HB3 -0.05 -0.04 -0.08 -0.04 1.41 1.20 1a0sR1 SER 458 H -0.03 0.14 0.14 -0.55 8.46 8.16 1a0sR1 SER 458 HA 0.02 0.31 0.81 -0.75 4.49 4.87 1a0sR1 SER 458 HB2 0.00 -0.00 0.06 -0.04 3.95 3.96 1a0sR1 SER 458 HB3 -0.00 0.06 0.01 -0.04 3.93 3.96 1a0sR1 ASP 459 H -0.02 0.04 -0.01 -0.55 8.40 7.86 1a0sR1 ASP 459 HA -0.01 0.22 0.76 -0.75 4.63 4.85 1a0sR1 ASP 459 HB2 -0.03 0.01 0.16 -0.04 2.71 2.81 1a0sR1 ASP 459 HB3 -0.03 0.00 0.03 -0.04 2.70 2.66 1a0sR1 ASP 460 H 0.01 0.11 -0.69 -0.55 8.40 7.28 1a0sR1 ASP 460 HA -0.01 0.07 0.37 -0.75 4.63 4.31 1a0sR1 ASP 460 HB2 0.04 0.14 -0.26 -0.04 2.71 2.58 1a0sR1 ASP 460 HB3 0.02 0.08 -0.37 -0.04 2.70 2.39 1a0sR1 ALA 461 H -0.07 0.14 0.07 -0.55 8.40 7.99 1a0sR1 ALA 461 HA -0.07 0.12 0.44 -0.75 4.34 4.08 1a0sR1 ALA 461 HB3 -0.19 0.02 0.02 -0.04 1.41 1.22 1a0sR1 LEU 462 H -0.09 0.05 0.01 -0.55 8.37 7.80 1a0sR1 LEU 462 HA 0.03 0.18 0.47 -0.75 4.35 4.27 1a0sR1 LEU 462 HB2 -0.16 0.01 0.06 -0.04 1.64 1.51 1a0sR1 LEU 462 HB3 -0.31 0.03 -0.10 -0.04 1.64 1.22 1a0sR1 LEU 462 HG -0.41 0.04 -0.01 -0.04 1.64 1.22 1a0sR1 LEU 462 HD13 -0.78 -0.01 -0.10 -0.04 0.93 0.00 1a0sR1 LEU 462 HD23 -1.22 0.00 -0.16 -0.04 0.89 -0.53 1a0sR1 GLY 463 H 0.32 0.76 0.38 -0.55 8.43 9.33 1a0sR1 GLY 463 HA2 0.21 -0.11 0.39 -0.51 4.01 3.99 1a0sR1 GLY 463 HA3 0.15 0.23 0.92 -0.51 4.01 4.80 1a0sR1 SER 464 H 0.15 0.41 -0.30 -0.55 8.46 8.17 1a0sR1 SER 464 HA 0.07 0.09 0.38 -0.75 4.49 4.27 1a0sR1 SER 464 HB2 0.04 -0.13 0.07 -0.04 3.95 3.89 1a0sR1 SER 464 HB3 0.04 0.36 0.03 -0.04 3.93 4.32 1a0sR1 ASP 465 H 0.06 0.13 0.10 -0.55 8.40 8.15 1a0sR1 ASP 465 HA 0.09 -0.00 0.36 -0.75 4.63 4.32 1a0sR1 ASP 465 HB2 0.05 0.02 0.16 -0.04 2.71 2.90 1a0sR1 ASP 465 HB3 0.06 0.01 0.12 -0.04 2.70 2.85 1a0sR1 GLY 466 H 0.11 0.11 0.21 -0.55 8.43 8.31 1a0sR1 GLY 466 HA2 0.12 -0.05 0.37 -0.51 4.01 3.94 1a0sR1 GLY 466 HA3 0.14 0.16 0.56 -0.51 4.01 4.36 1a0sR1 PHE 467 H 0.25 0.57 -0.25 -0.55 8.34 8.36 1a0sR1 PHE 467 HA 0.20 0.13 0.70 -0.75 4.62 4.90 1a0sR1 PHE 467 HB2 0.09 0.00 -0.30 -0.04 3.15 2.90 1a0sR1 PHE 467 HB3 0.09 0.14 0.11 -0.04 3.06 3.37 1a0sR1 PHE 467 HD2 0.01 0.06 -0.06 -0.04 7.28 7.25 1a0sR1 PHE 467 HE2 -0.11 -0.01 -0.11 -0.04 7.38 7.11 1a0sR1 PHE 467 HZ 0.04 0.03 -0.11 -0.04 7.32 7.24 1a0sR1 ASN 468 H 0.11 -0.09 0.02 -0.55 8.53 8.02 1a0sR1 ASN 468 HA 0.38 0.18 1.03 -0.75 4.76 5.59 1a0sR1 ASN 468 HB2 0.10 0.01 0.06 -0.04 2.88 3.00 1a0sR1 ASN 468 HB3 0.16 0.14 -0.03 -0.04 2.79 3.01 1a0sR1 ASN 468 HD21 0.04 -0.03 -0.00 -0.04 7.03 6.99 1a0sR1 ASN 468 HD22 0.01 0.07 -0.23 -0.04 7.74 7.55 1a0sR1 SER 469 H -0.05 -0.14 0.05 -0.55 8.46 7.78 1a0sR1 SER 469 HA -0.16 0.04 0.31 -0.75 4.49 3.93 1a0sR1 SER 469 HB2 -0.13 0.12 -0.03 -0.04 3.95 3.87 1a0sR1 SER 469 HB3 -0.13 -0.13 0.14 -0.04 3.93 3.77 1a0sR1 GLY 470 H -0.23 0.03 0.13 -0.55 8.43 7.81 1a0sR1 GLY 470 HA2 -0.64 0.11 0.61 -0.51 4.01 3.58 1a0sR1 GLY 470 HA3 -0.29 -0.06 0.47 -0.51 4.01 3.61 1a0sR1 GLY 471 H -0.18 0.01 0.14 -0.55 8.43 7.85 1a0sR1 GLY 471 HA2 -1.61 0.23 0.48 -0.51 4.01 2.60 1a0sR1 GLY 471 HA3 -0.49 -0.05 0.33 -0.51 4.01 3.29 1a0sR1 GLU 472 H -1.11 0.35 0.37 -0.55 8.60 7.67 1a0sR1 GLU 472 HA -0.06 0.07 0.91 -0.75 4.29 4.46 1a0sR1 GLU 472 HB2 -0.26 -0.01 0.16 -0.04 2.09 1.94 1a0sR1 GLU 472 HB3 0.02 0.02 0.02 -0.04 1.99 2.01 1a0sR1 GLU 472 HG2 -0.46 0.15 -0.47 -0.04 2.34 1.52 1a0sR1 GLU 472 HG3 -0.67 -0.02 -0.12 -0.04 2.34 1.49 1a0sR1 TRP 473 H 0.34 0.10 0.24 -0.55 7.97 8.10 1a0sR1 TRP 473 HA 0.09 0.43 1.14 -0.75 4.62 5.53 1a0sR1 TRP 473 HB2 0.20 -0.13 0.19 -0.04 3.23 3.44 1a0sR1 TRP 473 HB3 -0.02 0.07 0.06 -0.04 3.23 3.30 1a0sR1 TRP 473 HD1 0.25 -0.01 -0.03 -0.04 7.22 7.39 1a0sR1 TRP 473 HE1 0.32 -0.02 -0.03 -0.04 10.20 10.43 1a0sR1 TRP 473 HE3 -0.04 0.10 0.05 -0.04 7.59 7.66 1a0sR1 TRP 473 HZ2 -0.19 -0.02 -0.02 -0.04 7.44 7.17 1a0sR1 TRP 473 HZ3 0.10 0.01 -0.08 -0.04 7.13 7.12 1a0sR1 TRP 473 HH2 -0.08 -0.01 -0.03 -0.04 7.19 7.03 1a0sR1 SER 474 H 0.03 0.51 0.47 -0.55 8.46 8.93 1a0sR1 SER 474 HA 0.18 0.29 1.01 -0.75 4.49 5.21 1a0sR1 SER 474 HB2 0.18 0.02 0.04 -0.04 3.95 4.15 1a0sR1 SER 474 HB3 0.18 0.01 -0.11 -0.04 3.93 3.97 1a0sR1 PHE 475 H 0.36 0.60 0.43 -0.55 8.34 9.17 1a0sR1 PHE 475 HA 0.28 0.34 0.91 -0.75 4.62 5.40 1a0sR1 PHE 475 HB2 0.14 -0.06 0.01 -0.04 3.15 3.20 1a0sR1 PHE 475 HB3 0.13 0.03 0.20 -0.04 3.06 3.38 1a0sR1 PHE 475 HD2 0.19 0.07 -0.12 -0.04 7.28 7.37 1a0sR1 PHE 475 HE2 0.14 -0.07 -0.11 -0.04 7.38 7.30 1a0sR1 PHE 475 HZ -0.08 -0.03 -0.03 -0.04 7.32 7.13 1a0sR1 GLY 476 H 0.01 0.40 0.37 -0.55 8.43 8.66 1a0sR1 GLY 476 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.79 1a0sR1 GLY 476 HA3 0.02 0.41 0.61 -0.51 4.01 4.54 1a0sR1 VAL 477 H -0.18 0.27 0.37 -0.55 8.24 8.14 1a0sR1 VAL 477 HA -0.61 0.35 1.07 -0.75 4.13 4.18 1a0sR1 VAL 477 HB -0.26 -0.05 0.03 -0.04 2.12 1.80 1a0sR1 VAL 477 HG13 -0.93 0.00 0.08 -0.04 0.97 0.08 1a0sR1 VAL 477 HG23 -0.19 -0.00 -0.07 -0.04 0.95 0.64 1a0sR1 GLN 478 H -0.17 0.61 0.43 -0.55 8.47 8.79 1a0sR1 GLN 478 HA -0.02 0.14 0.88 -0.75 4.36 4.61 1a0sR1 GLN 478 HB2 0.10 0.09 -0.00 -0.04 2.15 2.29 1a0sR1 GLN 478 HB3 0.25 -0.04 -0.32 -0.04 2.02 1.86 1a0sR1 GLN 478 HG2 0.27 -0.09 -0.12 -0.04 2.40 2.42 1a0sR1 GLN 478 HG3 0.09 0.05 -0.56 -0.04 2.39 1.93 1a0sR1 GLN 478 HE21 0.09 -0.07 -0.08 -0.04 6.97 6.87 1a0sR1 GLN 478 HE22 0.09 0.06 -0.10 -0.04 7.69 7.70 1a0sR1 MET 479 H -0.00 0.67 0.48 -0.55 8.47 9.07 1a0sR1 MET 479 HA -0.01 0.29 1.18 -0.75 4.52 5.22 1a0sR1 MET 479 HB2 -0.03 0.03 0.15 -0.04 2.15 2.26 1a0sR1 MET 479 HB3 -0.04 -0.06 0.05 -0.04 2.03 1.94 1a0sR1 MET 479 HG2 -0.02 -0.04 -0.07 -0.04 2.63 2.47 1a0sR1 MET 479 HG3 -0.01 0.04 0.08 -0.04 2.56 2.62 1a0sR1 MET 479 HE3 -0.00 -0.01 -0.25 -0.04 2.10 1.79 1a0sR1 GLU 480 H -0.05 0.58 0.39 -0.55 8.60 8.98 1a0sR1 GLU 480 HA -0.09 0.35 0.77 -0.75 4.29 4.56 1a0sR1 GLU 480 HB2 0.05 -0.01 0.04 -0.04 2.09 2.13 1a0sR1 GLU 480 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 1a0sR1 GLU 480 HG2 -0.05 0.01 -0.15 -0.04 2.34 2.11 1a0sR1 GLU 480 HG3 0.02 -0.00 0.05 -0.04 2.34 2.37 1a0sR1 THR 481 H -0.21 0.58 0.35 -0.55 8.28 8.46 1a0sR1 THR 481 HA -0.35 0.15 0.27 -0.75 4.39 3.71 1a0sR1 THR 481 HB 0.08 -0.04 0.01 -0.04 4.32 4.34 1a0sR1 THR 481 HG23 -0.08 0.00 -0.10 -0.04 1.22 1.01 1a0sR1 TRP 482 H -0.09 0.42 0.20 -0.55 7.97 7.95 1a0sR1 TRP 482 HA -0.19 0.27 0.60 -0.75 4.62 4.55 1a0sR1 TRP 482 HB2 -0.01 0.01 0.19 -0.04 3.23 3.38 1a0sR1 TRP 482 HB3 0.21 0.05 0.11 -0.04 3.23 3.56 1a0sR1 TRP 482 HD1 0.03 -0.02 -0.25 -0.04 7.22 6.94 1a0sR1 TRP 482 HE1 0.07 0.08 0.00 -0.04 10.20 10.31 1a0sR1 TRP 482 HE3 0.48 0.02 -0.20 -0.04 7.59 7.84 1a0sR1 TRP 482 HZ2 0.20 -0.01 -0.04 -0.04 7.44 7.55 1a0sR1 TRP 482 HZ3 0.19 -0.01 -0.14 -0.04 7.13 7.13 1a0sR1 TRP 482 HH2 -0.75 0.01 -0.13 -0.04 7.19 6.28 1a0sR1 PHE 483 H -0.43 0.28 0.21 -0.55 8.34 7.85 1a0sR1 PHE 483 HA 0.17 0.15 0.38 -0.75 4.62 4.57 1a0sR1 PHE 483 HB2 0.05 0.05 0.11 -0.04 3.15 3.33 1a0sR1 PHE 483 HB3 0.04 0.10 -0.05 -0.04 3.06 3.11 1a0sR1 PHE 483 HD2 -0.07 0.07 -0.15 -0.04 7.28 7.09 1a0sR1 PHE 483 HE2 -0.63 0.05 -0.31 -0.04 7.38 6.44 1a0sR1 PHE 483 HZ -0.38 0.03 -0.19 -0.04 7.32 6.74