============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. TYR 3 0.840 1.045 63.108 -19.575 -99.200 -91.000 PHE 17 1.000 20.742 67.965 -17.680 -99.200 -91.000 PHE 33 1.000 25.517 64.096 -11.145 -99.200 -91.000 TYR 42 0.840 15.427 70.570 -7.047 -99.200 -91.000 PHE 49 1.000 13.333 60.555 -16.478 -99.200 -91.000 PHE 52 1.000 23.000 56.269 -11.786 -99.200 -91.000 TRP 56 1.040 24.745 41.531 -19.043 -99.200 -91.000 TRP6 56 1.020 24.832 40.664 -21.237 -99.200 -91.000 TYR 66 0.840 22.474 37.742 -11.519 -99.200 -91.000 TYR 70 0.840 26.681 48.279 -10.946 -99.200 -91.000 TRP 80 1.040 23.951 60.354 -3.492 -99.200 -91.000 TRP6 80 1.020 25.707 60.476 -5.061 -99.200 -91.000 TYR 81 0.840 19.955 61.306 -9.536 -99.200 -91.000 TYR 86 0.840 16.478 65.264 -9.391 -99.200 -91.000 HIS 93 0.900 24.160 54.243 -22.515 -99.200 -91.000 TYR 97 0.840 27.821 42.525 -27.152 -99.200 -91.000 TRP 112 1.040 30.283 37.091 -18.398 -99.200 -91.000 TRP6 112 1.020 28.168 36.399 -19.181 -99.200 -91.000 TYR 115 0.840 30.812 34.037 -26.401 -99.200 -91.000 TRP 127 1.040 30.704 57.617 -30.757 -99.200 -91.000 TRP6 127 1.020 28.780 56.274 -30.478 -99.200 -91.000 TYR 130 0.840 36.088 51.715 -33.236 -99.200 -91.000 TYR 131 0.840 26.774 50.651 -32.530 -99.200 -91.000 PHE 140 1.000 25.706 45.073 -30.924 -99.200 -91.000 PHE 143 1.000 22.303 40.437 -26.346 -99.200 -91.000 TRP 144 1.040 20.725 41.324 -31.402 -99.200 -91.000 TRP6 144 1.020 19.251 42.062 -29.704 -99.200 -91.000 HIS 150 0.900 27.909 32.170 -28.154 -99.200 -91.000 HIS 156 0.900 24.118 33.809 -18.619 -99.200 -91.000 TYR 157 0.840 20.325 42.871 -21.844 -99.200 -91.000 TRP 161 1.040 17.322 44.984 -17.895 -99.200 -91.000 TRP6 161 1.020 17.001 46.862 -16.498 -99.200 -91.000 PHE 168 1.000 18.094 49.785 -7.583 -99.200 -91.000 TYR 177 0.840 13.258 48.356 -13.265 -99.200 -91.000 PHE 184 1.000 24.610 47.670 -35.242 -99.200 -91.000 PHE 193 1.000 17.718 44.499 -33.760 -99.200 -91.000 TYR 202 0.840 13.122 45.974 -26.270 -99.200 -91.000 TRP 217 1.040 4.805 52.930 -16.886 -99.200 -91.000 TRP6 217 1.020 3.847 53.659 -14.870 -99.200 -91.000 TYR 250 0.840 8.763 53.997 -29.149 -99.200 -91.000 HIS 253 0.900 18.321 57.079 -27.134 -99.200 -91.000 TYR 255 0.840 21.289 61.776 -30.157 -99.200 -91.000 HIS 260 0.900 18.250 74.040 -35.894 -99.200 -91.000 TRP 275 1.040 12.024 61.204 -32.785 -99.200 -91.000 TRP6 275 1.020 10.864 62.159 -30.971 -99.200 -91.000 HIS 281 0.900 2.393 53.352 -36.609 -99.200 -91.000 PHE 296 1.000 16.943 67.505 -26.915 -99.200 -91.000 TYR 308 0.840 17.785 69.955 -32.071 -99.200 -91.000 TYR 313 0.840 14.005 70.188 -23.165 -99.200 -91.000 TYR 325 0.840 20.884 68.229 -23.604 -99.200 -91.000 TRP 326 1.040 24.778 61.911 -24.418 -99.200 -91.000 TRP6 326 1.020 24.802 59.917 -23.160 -99.200 -91.000 TRP 333 1.040 27.617 67.483 -27.546 -99.200 -91.000 TRP6 333 1.020 26.152 65.823 -28.373 -99.200 -91.000 TYR 336 0.840 26.161 72.912 -14.316 -99.200 -91.000 TYR 353 0.840 9.612 70.654 -14.504 -99.200 -91.000 TRP 364 1.040 2.756 71.385 -19.840 -99.200 -91.000 TRP6 364 1.020 4.938 72.251 -19.547 -99.200 -91.000 TYR 388 0.840 12.025 74.778 -11.099 -99.200 -91.000 PHE 394 1.000 6.842 82.321 -11.205 -99.200 -91.000 HIS 399 0.900 -2.848 86.658 -8.957 -99.200 -91.000 TRP 408 1.040 5.901 80.212 -3.256 -99.200 -91.000 TRP6 408 1.020 7.229 79.003 -4.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oylA1 PRO 43 HA -0.06 -0.11 0.20 -0.51 4.44 3.96 2oylA1 PRO 43 HB2 -0.23 -0.02 -0.17 -0.04 2.28 1.83 2oylA1 PRO 43 HB3 -0.16 0.27 0.03 -0.04 2.02 2.11 2oylA1 PRO 43 HG2 0.04 0.06 -0.19 -0.04 2.03 1.89 2oylA1 PRO 43 HG3 -0.02 -0.03 -0.04 -0.04 2.03 1.90 2oylA1 PRO 43 HD2 0.09 0.00 0.05 -0.04 3.68 3.78 2oylA1 PRO 43 HD3 0.03 -0.07 0.05 -0.04 3.65 3.62 2oylA1 SER 44 H -0.13 0.17 0.07 -0.55 8.46 8.02 2oylA1 SER 44 HA 0.07 0.00 0.86 -0.75 4.49 4.67 2oylA1 SER 44 HB2 -0.03 0.00 -0.24 -0.04 3.95 3.64 2oylA1 SER 44 HB3 0.05 0.00 0.06 -0.04 3.93 4.00 2oylA1 TYR 45 H 0.17 0.20 0.20 -0.55 8.29 8.31 2oylA1 TYR 45 HA -0.12 0.19 1.00 -0.75 4.56 4.88 2oylA1 TYR 45 HB2 -0.04 -0.08 0.07 -0.04 3.06 2.97 2oylA1 TYR 45 HB3 -0.11 0.09 0.13 -0.04 2.98 3.05 2oylA1 TYR 45 HD2 -0.03 0.07 -0.07 -0.04 7.15 7.08 2oylA1 TYR 45 HE2 0.05 0.03 -0.10 -0.04 6.85 6.79 2oylA1 LEU 46 H -0.30 0.14 0.18 -0.55 8.37 7.84 2oylA1 LEU 46 HA -1.29 0.10 0.68 -0.75 4.35 3.09 2oylA1 LEU 46 HB2 -0.51 -0.01 0.07 -0.04 1.64 1.16 2oylA1 LEU 46 HB3 -1.00 0.06 0.01 -0.04 1.64 0.66 2oylA1 LEU 46 HG -2.27 0.05 -0.00 -0.04 1.64 -0.63 2oylA1 LEU 46 HD13 -0.44 -0.02 -0.08 -0.04 0.93 0.35 2oylA1 LEU 46 HD23 -0.43 -0.01 -0.12 -0.04 0.89 0.30 2oylA1 LYS 47 H -0.46 0.20 0.19 -0.55 8.42 7.80 2oylA1 LYS 47 HA -0.03 0.37 1.00 -0.75 4.32 4.90 2oylA1 LYS 47 HB2 0.26 -0.02 -0.02 -0.04 1.87 2.05 2oylA1 LYS 47 HB3 0.09 -0.06 -0.16 -0.04 1.79 1.61 2oylA1 LYS 47 HG2 0.18 0.01 -0.23 -0.04 1.46 1.39 2oylA1 LYS 47 HG3 0.18 -0.05 -0.07 -0.04 1.46 1.48 2oylA1 LYS 47 HD2 0.04 0.17 -0.37 -0.04 1.69 1.49 2oylA1 LYS 47 HD3 0.03 0.03 -0.36 -0.04 1.68 1.34 2oylA1 LYS 47 HE2 0.06 -0.05 -0.06 -0.04 2.99 2.91 2oylA1 LYS 47 HE3 0.13 0.07 -0.03 -0.04 2.99 3.11 2oylA1 ASP 48 H 0.01 0.40 0.15 -0.55 8.40 8.41 2oylA1 ASP 48 HA 0.08 0.22 0.72 -0.75 4.63 4.89 2oylA1 ASP 48 HB2 0.04 -0.04 0.17 -0.04 2.71 2.83 2oylA1 ASP 48 HB3 0.02 0.13 0.05 -0.04 2.70 2.86 2oylA1 ASP 49 H 0.06 0.21 0.14 -0.55 8.40 8.25 2oylA1 ASP 49 HA 0.07 0.18 0.42 -0.75 4.63 4.54 2oylA1 ASP 49 HB2 0.04 -0.02 0.10 -0.04 2.71 2.80 2oylA1 ASP 49 HB3 0.04 0.01 0.08 -0.04 2.70 2.79 2oylA1 ASP 50 H 0.03 0.03 -0.32 -0.55 8.40 7.59 2oylA1 ASP 50 HA 0.02 0.19 0.72 -0.75 4.63 4.80 2oylA1 ASP 50 HB2 0.01 -0.01 -0.02 -0.04 2.71 2.65 2oylA1 ASP 50 HB3 0.01 -0.05 0.13 -0.04 2.70 2.74 2oylA1 GLY 51 H 0.05 0.47 -0.41 -0.55 8.43 8.00 2oylA1 GLY 51 HA2 0.06 0.10 0.22 -0.51 4.01 3.88 2oylA1 GLY 51 HA3 0.03 0.06 0.44 -0.51 4.01 4.03 2oylA1 ARG 52 H 0.01 -0.12 -0.32 -0.55 8.46 7.47 2oylA1 ARG 52 HA -0.04 0.19 0.54 -0.75 4.34 4.28 2oylA1 ARG 52 HB2 -0.03 -0.15 -0.09 -0.04 1.90 1.59 2oylA1 ARG 52 HB3 -0.06 0.02 -0.31 -0.04 1.80 1.40 2oylA1 ARG 52 HG2 -0.04 0.04 -0.44 -0.04 1.67 1.19 2oylA1 ARG 52 HG3 -0.02 -0.10 -0.27 -0.04 1.67 1.24 2oylA1 ARG 52 HD2 -0.05 0.10 -0.33 -0.04 3.22 2.90 2oylA1 ARG 52 HD3 -0.03 0.10 -0.36 -0.04 3.22 2.89 2oylA1 SER 53 H -0.10 0.58 0.38 -0.55 8.46 8.77 2oylA1 SER 53 HA -0.06 0.21 0.64 -0.75 4.49 4.52 2oylA1 SER 53 HB2 -0.31 0.09 0.27 -0.04 3.95 3.96 2oylA1 SER 53 HB3 -0.53 0.04 0.04 -0.04 3.93 3.44 2oylA1 LEU 54 H -0.05 0.61 0.29 -0.55 8.37 8.67 2oylA1 LEU 54 HA -0.07 0.21 0.64 -0.75 4.35 4.39 2oylA1 LEU 54 HB2 -0.13 -0.04 0.02 -0.04 1.64 1.45 2oylA1 LEU 54 HB3 -0.08 -0.00 -0.15 -0.04 1.64 1.37 2oylA1 LEU 54 HG -0.07 0.00 -0.17 -0.04 1.64 1.36 2oylA1 LEU 54 HD13 -0.09 -0.03 -0.28 -0.04 0.93 0.48 2oylA1 LEU 54 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.73 2oylA1 ILE 55 H -0.03 0.60 0.17 -0.55 8.25 8.44 2oylA1 ILE 55 HA 0.13 0.11 0.77 -0.75 4.18 4.43 2oylA1 ILE 55 HB -0.01 0.33 0.23 -0.04 1.89 2.40 2oylA1 ILE 55 HG12 0.29 0.03 -0.09 -0.04 1.49 1.69 2oylA1 ILE 55 HG13 -0.05 -0.07 -0.32 -0.04 1.21 0.74 2oylA1 ILE 55 HG23 0.22 -0.03 -0.14 -0.04 0.93 0.94 2oylA1 ILE 55 HD13 -0.31 -0.03 -0.06 -0.04 0.88 0.44 2oylA1 LEU 56 H -0.03 0.19 0.03 -0.55 8.37 8.01 2oylA1 LEU 56 HA 0.00 0.16 0.54 -0.75 4.35 4.30 2oylA1 LEU 56 HB2 -0.51 -0.09 0.08 -0.04 1.64 1.08 2oylA1 LEU 56 HB3 -1.01 -0.05 -0.15 -0.04 1.64 0.38 2oylA1 LEU 56 HG -0.21 0.06 -0.36 -0.04 1.64 1.10 2oylA1 LEU 56 HD13 -0.60 -0.02 -0.15 -0.04 0.93 0.13 2oylA1 LEU 56 HD23 -0.06 0.03 -0.18 -0.04 0.89 0.64 2oylA1 ARG 57 H 0.13 0.18 0.13 -0.55 8.46 8.35 2oylA1 ARG 57 HA 0.09 0.20 0.94 -0.75 4.34 4.82 2oylA1 ARG 57 HB2 -0.41 0.00 0.15 -0.04 1.90 1.60 2oylA1 ARG 57 HB3 -0.24 0.03 0.02 -0.04 1.80 1.57 2oylA1 ARG 57 HG2 -0.16 -0.03 -0.58 -0.04 1.67 0.86 2oylA1 ARG 57 HG3 -0.83 0.09 -0.12 -0.04 1.67 0.77 2oylA1 ARG 57 HD2 0.05 -0.03 -0.00 -0.04 3.22 3.19 2oylA1 ARG 57 HD3 0.13 0.05 0.09 -0.04 3.22 3.44 2oylA1 GLY 58 H 0.17 0.61 0.26 -0.55 8.43 8.92 2oylA1 GLY 58 HA2 0.09 0.05 0.43 -0.51 4.01 4.07 2oylA1 GLY 58 HA3 0.25 0.32 0.52 -0.51 4.01 4.59 2oylA1 PHE 59 H 0.24 0.31 0.24 -0.55 8.34 8.58 2oylA1 PHE 59 HA 0.15 0.20 0.95 -0.75 4.62 5.17 2oylA1 PHE 59 HB2 0.04 -0.03 -0.02 -0.04 3.15 3.10 2oylA1 PHE 59 HB3 -0.02 0.00 -0.02 -0.04 3.06 2.98 2oylA1 PHE 59 HD2 0.17 -0.01 -0.18 -0.04 7.28 7.23 2oylA1 PHE 59 HE2 -0.06 0.04 -0.13 -0.04 7.38 7.19 2oylA1 PHE 59 HZ -0.13 0.01 -0.11 -0.04 7.32 7.04 2oylA1 ASN 60 H 0.15 0.80 0.24 -0.55 8.53 9.18 2oylA1 ASN 60 HA -0.03 0.29 0.89 -0.75 4.76 5.17 2oylA1 ASN 60 HB2 -0.20 -0.07 0.29 -0.04 2.88 2.85 2oylA1 ASN 60 HB3 -0.26 -0.12 -0.02 -0.04 2.79 2.34 2oylA1 ASN 60 HD21 0.26 0.66 0.11 -0.04 7.03 8.01 2oylA1 ASN 60 HD22 0.24 0.05 -0.61 -0.04 7.74 7.38 2oylA1 THR 61 H -0.21 0.73 0.20 -0.55 8.28 8.45 2oylA1 THR 61 HA -0.38 -0.05 0.86 -0.75 4.39 4.06 2oylA1 THR 61 HB -0.21 0.06 0.04 -0.04 4.32 4.16 2oylA1 THR 61 HG23 -0.77 -0.01 -0.15 -0.04 1.22 0.26 2oylA1 ALA 62 H -0.41 0.34 0.22 -0.55 8.40 8.00 2oylA1 ALA 62 HA -0.44 0.15 0.21 -0.75 4.34 3.50 2oylA1 ALA 62 HB3 -0.24 0.02 0.05 -0.04 1.41 1.19 2oylA1 SER 63 H -0.46 0.18 0.09 -0.55 8.46 7.72 2oylA1 SER 63 HA -0.08 0.14 0.39 -0.75 4.49 4.20 2oylA1 SER 63 HB2 -0.17 0.01 0.09 -0.04 3.95 3.83 2oylA1 SER 63 HB3 -0.13 0.03 0.01 -0.04 3.93 3.80 2oylA1 SER 64 H -0.15 0.02 -0.27 -0.55 8.46 7.52 2oylA1 SER 64 HA -0.08 0.14 0.32 -0.75 4.49 4.12 2oylA1 SER 64 HB2 -0.04 0.08 0.09 -0.04 3.95 4.05 2oylA1 SER 64 HB3 -0.06 0.08 0.10 -0.04 3.93 4.01 2oylA1 ALA 65 H -0.14 0.31 -0.46 -0.55 8.40 7.56 2oylA1 ALA 65 HA -0.05 0.21 0.10 -0.75 4.34 3.85 2oylA1 ALA 65 HB3 -0.15 0.06 -0.10 -0.04 1.41 1.18 2oylA1 LYS 66 H -0.10 0.47 -0.30 -0.55 8.42 7.95 2oylA1 LYS 66 HA -0.06 0.01 0.13 -0.75 4.32 3.65 2oylA1 LYS 66 HB2 -0.09 0.07 0.03 -0.04 1.87 1.84 2oylA1 LYS 66 HB3 -0.08 -0.01 -0.12 -0.04 1.79 1.54 2oylA1 LYS 66 HG2 -0.02 -0.05 -0.13 -0.04 1.46 1.22 2oylA1 LYS 66 HG3 -0.10 -0.03 0.03 -0.04 1.46 1.32 2oylA1 LYS 66 HD2 -0.08 0.05 0.01 -0.04 1.69 1.64 2oylA1 LYS 66 HD3 -0.11 0.03 -0.13 -0.04 1.68 1.43 2oylA1 LYS 66 HE2 0.08 -0.01 -0.18 -0.04 2.99 2.83 2oylA1 LYS 66 HE3 0.02 -0.08 -0.08 -0.04 2.99 2.81 2oylA1 SER 67 H -0.07 0.12 -0.35 -0.55 8.46 7.61 2oylA1 SER 67 HA -0.07 0.20 0.65 -0.75 4.49 4.51 2oylA1 SER 67 HB2 -0.06 -0.00 0.06 -0.04 3.95 3.90 2oylA1 SER 67 HB3 -0.08 0.04 -0.06 -0.04 3.93 3.78 2oylA1 ALA 68 H -0.05 0.19 -0.32 -0.55 8.40 7.68 2oylA1 ALA 68 HA -0.02 0.07 0.38 -0.75 4.34 4.01 2oylA1 ALA 68 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 2oylA1 PRO 69 HA -0.04 0.13 0.44 -0.51 4.44 4.45 2oylA1 PRO 69 HB2 -0.00 -0.05 0.08 -0.04 2.28 2.26 2oylA1 PRO 69 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 2oylA1 PRO 69 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 2oylA1 PRO 69 HG3 -0.02 0.09 0.13 -0.04 2.03 2.19 2oylA1 PRO 69 HD2 -0.01 0.00 0.22 -0.04 3.68 3.86 2oylA1 PRO 69 HD3 -0.02 0.29 0.28 -0.04 3.65 4.16 2oylA1 ASP 70 H 0.02 0.07 -0.26 -0.55 8.40 7.67 2oylA1 ASP 70 HA 0.04 0.18 0.58 -0.75 4.63 4.68 2oylA1 ASP 70 HB2 0.08 0.00 0.12 -0.04 2.71 2.87 2oylA1 ASP 70 HB3 0.04 -0.01 0.02 -0.04 2.70 2.71 2oylA1 GLY 71 H 0.01 0.52 -0.49 -0.55 8.43 7.92 2oylA1 GLY 71 HA2 -0.01 0.21 0.24 -0.51 4.01 3.94 2oylA1 GLY 71 HA3 0.06 -0.02 0.25 -0.51 4.01 3.80 2oylA1 MET 72 H 0.08 -0.07 -0.51 -0.55 8.47 7.43 2oylA1 MET 72 HA 0.11 0.22 0.75 -0.75 4.52 4.85 2oylA1 MET 72 HB2 0.09 -0.11 -0.05 -0.04 2.15 2.04 2oylA1 MET 72 HB3 0.11 0.12 -0.01 -0.04 2.03 2.21 2oylA1 MET 72 HG2 0.12 0.10 -0.12 -0.04 2.63 2.69 2oylA1 MET 72 HG3 0.07 -0.05 -0.04 -0.04 2.56 2.50 2oylA1 MET 72 HE3 0.13 0.02 -0.22 -0.04 2.10 1.99 2oylA1 PRO 73 HA -0.03 -0.00 0.29 -0.51 4.44 4.19 2oylA1 PRO 73 HB2 0.01 0.01 -0.22 -0.04 2.28 2.04 2oylA1 PRO 73 HB3 -0.20 -0.10 0.00 -0.04 2.02 1.69 2oylA1 PRO 73 HG2 0.22 0.06 -0.03 -0.04 2.03 2.24 2oylA1 PRO 73 HG3 -0.19 0.11 -0.08 -0.04 2.03 1.82 2oylA1 PRO 73 HD2 0.17 0.09 0.20 -0.04 3.68 4.10 2oylA1 PRO 73 HD3 -0.13 0.29 0.20 -0.04 3.65 3.98 2oylA1 GLN 74 H 0.02 0.05 -0.05 -0.55 8.47 7.94 2oylA1 GLN 74 HA 0.08 0.13 0.58 -0.75 4.36 4.39 2oylA1 GLN 74 HB2 0.02 -0.06 0.20 -0.04 2.15 2.27 2oylA1 GLN 74 HB3 0.03 0.03 0.09 -0.04 2.02 2.12 2oylA1 GLN 74 HG2 0.02 0.04 -0.02 -0.04 2.40 2.41 2oylA1 GLN 74 HG3 0.01 0.02 -0.00 -0.04 2.39 2.37 2oylA1 GLN 74 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 2oylA1 GLN 74 HE22 -0.01 0.06 -0.00 -0.04 7.69 7.69 2oylA1 PHE 75 H 0.24 0.54 -0.13 -0.55 8.34 8.44 2oylA1 PHE 75 HA 0.03 0.06 0.66 -0.75 4.62 4.62 2oylA1 PHE 75 HB2 0.04 -0.05 -0.49 -0.04 3.15 2.61 2oylA1 PHE 75 HB3 0.18 0.05 -0.16 -0.04 3.06 3.08 2oylA1 PHE 75 HD2 0.18 0.02 -0.16 -0.04 7.28 7.28 2oylA1 PHE 75 HE2 -0.01 0.05 -0.11 -0.04 7.38 7.27 2oylA1 PHE 75 HZ 0.04 0.06 -0.18 -0.04 7.32 7.19 2oylA1 THR 76 H -0.44 0.10 0.12 -0.55 8.28 7.51 2oylA1 THR 76 HA -0.08 0.30 0.80 -0.75 4.39 4.65 2oylA1 THR 76 HB -0.32 -0.04 0.16 -0.04 4.32 4.07 2oylA1 THR 76 HG23 -0.09 0.05 -0.09 -0.04 1.22 1.06 2oylA1 GLU 77 H -1.11 0.21 0.16 -0.55 8.60 7.32 2oylA1 GLU 77 HA -0.96 0.16 0.50 -0.75 4.29 3.23 2oylA1 GLU 77 HB2 -1.99 0.05 0.14 -0.04 2.09 0.25 2oylA1 GLU 77 HB3 -0.75 -0.01 0.09 -0.04 1.99 1.28 2oylA1 GLU 77 HG2 -0.47 0.01 -0.06 -0.04 2.34 1.78 2oylA1 GLU 77 HG3 -0.74 0.03 0.08 -0.04 2.34 1.67 2oylA1 ALA 78 H -0.43 0.08 -0.08 -0.55 8.40 7.42 2oylA1 ALA 78 HA -0.25 0.14 0.46 -0.75 4.34 3.94 2oylA1 ALA 78 HB3 -0.22 0.02 0.03 -0.04 1.41 1.21 2oylA1 ASP 79 H -0.46 -0.02 -0.35 -0.55 8.40 7.02 2oylA1 ASP 79 HA -0.36 0.10 0.44 -0.75 4.63 4.06 2oylA1 ASP 79 HB2 -1.30 0.11 0.13 -0.04 2.71 1.61 2oylA1 ASP 79 HB3 -0.84 0.08 0.01 -0.04 2.70 1.91 2oylA1 LEU 80 H -0.50 0.35 -0.24 -0.55 8.37 7.43 2oylA1 LEU 80 HA 0.12 0.03 0.42 -0.75 4.35 4.16 2oylA1 LEU 80 HB2 0.00 -0.03 0.02 -0.04 1.64 1.60 2oylA1 LEU 80 HB3 -0.21 0.11 0.10 -0.04 1.64 1.61 2oylA1 LEU 80 HG -0.12 0.05 -0.24 -0.04 1.64 1.29 2oylA1 LEU 80 HD13 -0.30 -0.01 -0.04 -0.04 0.93 0.53 2oylA1 LEU 80 HD23 -0.64 0.01 -0.26 -0.04 0.89 -0.03 2oylA1 ALA 81 H -0.18 0.48 -0.11 -0.55 8.40 8.04 2oylA1 ALA 81 HA 0.05 0.07 0.43 -0.75 4.34 4.14 2oylA1 ALA 81 HB3 -0.09 0.03 0.09 -0.04 1.41 1.40 2oylA1 ARG 82 H -0.11 0.40 -0.30 -0.55 8.46 7.90 2oylA1 ARG 82 HA -0.01 0.03 0.44 -0.75 4.34 4.05 2oylA1 ARG 82 HB2 -0.17 -0.01 0.10 -0.04 1.90 1.78 2oylA1 ARG 82 HB3 -0.20 0.12 0.15 -0.04 1.80 1.82 2oylA1 ARG 82 HG2 -0.11 0.01 -0.22 -0.04 1.67 1.30 2oylA1 ARG 82 HG3 -0.11 -0.02 0.01 -0.04 1.67 1.52 2oylA1 ARG 82 HD2 -0.65 0.04 -0.03 -0.04 3.22 2.54 2oylA1 ARG 82 HD3 -0.33 -0.04 -0.02 -0.04 3.22 2.79 2oylA1 GLU 83 H 0.06 0.53 -0.05 -0.55 8.60 8.59 2oylA1 GLU 83 HA 0.27 -0.00 0.42 -0.75 4.29 4.23 2oylA1 GLU 83 HB2 0.26 -0.02 0.12 -0.04 2.09 2.41 2oylA1 GLU 83 HB3 0.30 0.13 0.18 -0.04 1.99 2.55 2oylA1 GLU 83 HG2 0.41 0.00 -0.22 -0.04 2.34 2.49 2oylA1 GLU 83 HG3 0.29 -0.04 0.00 -0.04 2.34 2.55 2oylA1 TYR 84 H 0.31 0.65 -0.13 -0.55 8.29 8.57 2oylA1 TYR 84 HA 0.19 -0.04 0.40 -0.75 4.56 4.36 2oylA1 TYR 84 HB2 0.33 0.01 0.08 -0.04 3.06 3.43 2oylA1 TYR 84 HB3 0.13 0.02 0.11 -0.04 2.98 3.20 2oylA1 TYR 84 HD2 0.06 0.00 -0.06 -0.04 7.15 7.12 2oylA1 TYR 84 HE2 -0.05 0.06 -0.03 -0.04 6.85 6.79 2oylA1 ALA 85 H 0.16 0.53 -0.09 -0.55 8.40 8.45 2oylA1 ALA 85 HA 0.02 0.07 0.45 -0.75 4.34 4.13 2oylA1 ALA 85 HB3 0.07 -0.02 0.12 -0.04 1.41 1.54 2oylA1 ASP 86 H 0.10 0.45 -0.26 -0.55 8.40 8.14 2oylA1 ASP 86 HA 0.08 0.05 0.54 -0.75 4.63 4.55 2oylA1 ASP 86 HB2 0.20 0.07 0.10 -0.04 2.71 3.03 2oylA1 ASP 86 HB3 0.12 -0.10 0.02 -0.04 2.70 2.70 2oylA1 MET 87 H 0.02 0.31 -0.03 -0.55 8.47 8.22 2oylA1 MET 87 HA 0.05 0.18 0.85 -0.75 4.52 4.85 2oylA1 MET 87 HB2 0.16 0.04 0.01 -0.04 2.15 2.32 2oylA1 MET 87 HB3 0.06 0.01 -0.05 -0.04 2.03 2.00 2oylA1 MET 87 HG2 0.04 0.14 -0.06 -0.04 2.63 2.71 2oylA1 MET 87 HG3 0.08 -0.08 -0.50 -0.04 2.56 2.01 2oylA1 MET 87 HE3 0.09 0.00 -0.03 -0.04 2.10 2.12 2oylA1 GLY 88 H -0.31 0.36 0.16 -0.55 8.43 8.10 2oylA1 GLY 88 HA2 -1.15 0.10 0.38 -0.51 4.01 2.83 2oylA1 GLY 88 HA3 -1.62 0.01 0.30 -0.51 4.01 2.19 2oylA1 THR 89 H 0.05 -0.08 -0.26 -0.55 8.28 7.44 2oylA1 THR 89 HA 0.04 0.16 0.47 -0.75 4.39 4.31 2oylA1 THR 89 HB 0.36 0.02 0.25 -0.04 4.32 4.92 2oylA1 THR 89 HG23 0.14 -0.02 -0.15 -0.04 1.22 1.15 2oylA1 ASN 90 H 0.14 0.44 0.40 -0.55 8.53 8.96 2oylA1 ASN 90 HA -0.59 0.20 0.78 -0.75 4.76 4.40 2oylA1 ASN 90 HB2 0.01 0.04 0.20 -0.04 2.88 3.08 2oylA1 ASN 90 HB3 0.08 0.12 -0.07 -0.04 2.79 2.89 2oylA1 ASN 90 HD21 0.17 0.53 0.22 -0.04 7.03 7.91 2oylA1 ASN 90 HD22 0.07 -0.08 0.08 -0.04 7.74 7.77 2oylA1 PHE 91 H 0.39 0.32 0.18 -0.55 8.34 8.68 2oylA1 PHE 91 HA 0.18 0.38 0.88 -0.75 4.62 5.30 2oylA1 PHE 91 HB2 0.09 -0.02 -0.29 -0.04 3.15 2.89 2oylA1 PHE 91 HB3 0.11 -0.06 -0.52 -0.04 3.06 2.55 2oylA1 PHE 91 HD2 0.07 0.13 -0.32 -0.04 7.28 7.12 2oylA1 PHE 91 HE2 0.05 -0.03 -0.40 -0.04 7.38 6.96 2oylA1 PHE 91 HZ 0.06 -0.04 -0.27 -0.04 7.32 7.04 2oylA1 VAL 92 H -0.49 0.50 0.27 -0.55 8.24 7.97 2oylA1 VAL 92 HA -0.24 0.16 0.52 -0.75 4.13 3.82 2oylA1 VAL 92 HB -0.32 0.06 -0.06 -0.04 2.12 1.75 2oylA1 VAL 92 HG13 -0.89 0.00 -0.10 -0.04 0.97 -0.06 2oylA1 VAL 92 HG23 -0.21 -0.01 -0.19 -0.04 0.95 0.50 2oylA1 ARG 93 H -0.25 0.57 0.15 -0.55 8.46 8.37 2oylA1 ARG 93 HA -0.17 0.23 0.84 -0.75 4.34 4.48 2oylA1 ARG 93 HB2 -0.01 0.04 -0.02 -0.04 1.90 1.87 2oylA1 ARG 93 HB3 0.03 -0.08 0.17 -0.04 1.80 1.87 2oylA1 ARG 93 HG2 0.15 -0.11 -0.22 -0.04 1.67 1.45 2oylA1 ARG 93 HG3 0.14 0.03 -0.14 -0.04 1.67 1.67 2oylA1 ARG 93 HD2 0.23 0.01 -0.07 -0.04 3.22 3.35 2oylA1 ARG 93 HD3 0.24 0.15 -0.03 -0.04 3.22 3.53 2oylA1 PHE 94 H 0.02 0.72 0.13 -0.55 8.34 8.66 2oylA1 PHE 94 HA -0.17 0.23 0.75 -0.75 4.62 4.68 2oylA1 PHE 94 HB2 -0.34 -0.03 -0.07 -0.04 3.15 2.67 2oylA1 PHE 94 HB3 -0.17 -0.04 0.03 -0.04 3.06 2.83 2oylA1 PHE 94 HD2 -0.16 -0.07 -0.20 -0.04 7.28 6.81 2oylA1 PHE 94 HE2 -0.04 -0.04 -0.05 -0.04 7.38 7.21 2oylA1 PHE 94 HZ -0.10 -0.04 0.02 -0.04 7.32 7.16 2oylA1 LEU 95 H -0.59 0.36 0.21 -0.55 8.37 7.80 2oylA1 LEU 95 HA -0.01 0.11 0.52 -0.75 4.35 4.22 2oylA1 LEU 95 HB2 -0.35 -0.11 0.15 -0.04 1.64 1.28 2oylA1 LEU 95 HB3 -0.16 0.07 -0.05 -0.04 1.64 1.45 2oylA1 LEU 95 HG -0.13 0.05 -0.10 -0.04 1.64 1.42 2oylA1 LEU 95 HD13 -0.10 -0.04 -0.31 -0.04 0.93 0.45 2oylA1 LEU 95 HD23 -0.44 0.00 -0.25 -0.04 0.89 0.16 2oylA1 ILE 96 H 0.09 0.63 0.41 -0.55 8.25 8.83 2oylA1 ILE 96 HA 0.17 0.23 0.68 -0.75 4.18 4.51 2oylA1 ILE 96 HB 0.21 -0.08 0.11 -0.04 1.89 2.09 2oylA1 ILE 96 HG12 0.05 0.03 -0.33 -0.04 1.49 1.19 2oylA1 ILE 96 HG13 -0.08 -0.07 -0.35 -0.04 1.21 0.67 2oylA1 ILE 96 HG23 0.18 0.03 -0.15 -0.04 0.93 0.95 2oylA1 ILE 96 HD13 -0.34 0.00 -0.17 -0.04 0.88 0.33 2oylA1 SER 97 H 0.10 0.23 0.15 -0.55 8.46 8.38 2oylA1 SER 97 HA 0.04 0.19 0.89 -0.75 4.49 4.85 2oylA1 SER 97 HB2 -0.05 0.02 0.13 -0.04 3.95 4.01 2oylA1 SER 97 HB3 -0.01 0.15 -0.20 -0.04 3.93 3.83 2oylA1 TRP 98 H 0.16 0.28 0.12 -0.55 7.97 7.97 2oylA1 TRP 98 HA -0.17 0.04 0.41 -0.75 4.62 4.15 2oylA1 TRP 98 HB2 -0.11 0.04 0.05 -0.04 3.23 3.17 2oylA1 TRP 98 HB3 -0.16 0.08 -0.01 -0.04 3.23 3.09 2oylA1 TRP 98 HD1 -0.01 -0.09 0.09 -0.04 7.22 7.18 2oylA1 TRP 98 HE1 0.32 0.01 -0.10 -0.04 10.20 10.39 2oylA1 TRP 98 HE3 -0.21 -0.01 -0.04 -0.04 7.59 7.29 2oylA1 TRP 98 HZ2 0.30 -0.04 -0.08 -0.04 7.44 7.58 2oylA1 TRP 98 HZ3 -0.25 0.02 -0.01 -0.04 7.13 6.84 2oylA1 TRP 98 HH2 0.25 0.01 0.02 -0.04 7.19 7.42 2oylA1 ARG 99 H -0.11 0.62 0.02 -0.55 8.46 8.44 2oylA1 ARG 99 HA -0.34 0.05 0.31 -0.75 4.34 3.60 2oylA1 ARG 99 HB2 -0.22 -0.03 -0.03 -0.04 1.90 1.59 2oylA1 ARG 99 HB3 -0.30 0.03 -0.43 -0.04 1.80 1.05 2oylA1 ARG 99 HG2 -0.16 -0.10 -0.07 -0.04 1.67 1.29 2oylA1 ARG 99 HG3 -0.15 -0.15 -0.03 -0.04 1.67 1.29 2oylA1 ARG 99 HD2 -0.18 0.02 -0.37 -0.04 3.22 2.64 2oylA1 ARG 99 HD3 -0.15 -0.01 -0.12 -0.04 3.22 2.90 2oylA1 SER 100 H -0.22 0.13 -0.51 -0.55 8.46 7.31 2oylA1 SER 100 HA -0.31 0.13 0.55 -0.75 4.49 4.11 2oylA1 SER 100 HB2 -0.86 0.02 0.10 -0.04 3.95 3.17 2oylA1 SER 100 HB3 -2.10 -0.04 -0.03 -0.04 3.93 1.73 2oylA1 VAL 101 H -0.08 0.41 0.03 -0.55 8.24 8.05 2oylA1 VAL 101 HA 0.23 -0.01 0.58 -0.75 4.13 4.18 2oylA1 VAL 101 HB 0.18 0.04 0.15 -0.04 2.12 2.45 2oylA1 VAL 101 HG13 0.11 0.01 -0.08 -0.04 0.97 0.96 2oylA1 VAL 101 HG23 0.08 0.03 -0.02 -0.04 0.95 1.00 2oylA1 GLU 102 H 0.16 0.63 -0.15 -0.55 8.60 8.69 2oylA1 GLU 102 HA 0.25 0.32 0.90 -0.75 4.29 5.01 2oylA1 GLU 102 HB2 0.65 -0.07 -0.10 -0.04 2.09 2.52 2oylA1 GLU 102 HB3 0.50 -0.02 0.12 -0.04 1.99 2.55 2oylA1 GLU 102 HG2 0.33 0.13 -0.13 -0.04 2.34 2.63 2oylA1 GLU 102 HG3 0.18 0.02 -0.13 -0.04 2.34 2.37 2oylA1 PRO 103 HA 0.06 0.09 0.53 -0.51 4.44 4.61 2oylA1 PRO 103 HB2 0.01 -0.06 0.01 -0.04 2.28 2.20 2oylA1 PRO 103 HB3 -0.01 0.09 0.15 -0.04 2.02 2.20 2oylA1 PRO 103 HG2 0.01 -0.01 0.00 -0.04 2.03 1.99 2oylA1 PRO 103 HG3 0.02 -0.05 0.03 -0.04 2.03 1.99 2oylA1 PRO 103 HD2 0.09 0.30 0.20 -0.04 3.68 4.23 2oylA1 PRO 103 HD3 0.05 0.21 -0.36 -0.04 3.65 3.51 2oylA1 ALA 104 H 0.01 0.36 -0.15 -0.55 8.40 8.07 2oylA1 ALA 104 HA -0.42 0.11 0.58 -0.75 4.34 3.86 2oylA1 ALA 104 HB3 -0.17 0.01 -0.02 -0.04 1.41 1.18 2oylA1 PRO 105 HA -1.07 0.01 0.31 -0.51 4.44 3.17 2oylA1 PRO 105 HB2 -0.42 0.03 0.06 -0.04 2.28 1.91 2oylA1 PRO 105 HB3 -0.93 0.03 0.04 -0.04 2.02 1.12 2oylA1 PRO 105 HG2 -0.55 0.04 0.07 -0.04 2.03 1.54 2oylA1 PRO 105 HG3 -1.50 0.05 0.03 -0.04 2.03 0.57 2oylA1 PRO 105 HD2 -0.59 0.10 0.16 -0.04 3.68 3.30 2oylA1 PRO 105 HD3 -1.57 0.12 0.15 -0.04 3.65 2.31 2oylA1 GLY 106 H 0.04 0.12 0.15 -0.55 8.43 8.20 2oylA1 GLY 106 HA2 -0.16 -0.00 0.30 -0.51 4.01 3.64 2oylA1 GLY 106 HA3 -0.13 0.07 0.39 -0.51 4.01 3.82 2oylA1 VAL 107 H -0.30 0.52 -0.29 -0.55 8.24 7.62 2oylA1 VAL 107 HA -0.29 0.11 0.85 -0.75 4.13 4.04 2oylA1 VAL 107 HB -0.15 -0.03 0.01 -0.04 2.12 1.91 2oylA1 VAL 107 HG13 -0.07 -0.01 -0.15 -0.04 0.97 0.70 2oylA1 VAL 107 HG23 -0.15 0.05 -0.22 -0.04 0.95 0.59 2oylA1 TYR 108 H -0.19 0.15 0.16 -0.55 8.29 7.86 2oylA1 TYR 108 HA 0.09 0.45 0.98 -0.75 4.56 5.33 2oylA1 TYR 108 HB2 0.05 -0.07 0.06 -0.04 3.06 3.07 2oylA1 TYR 108 HB3 0.08 0.05 0.05 -0.04 2.98 3.12 2oylA1 TYR 108 HD2 0.10 0.06 -0.10 -0.04 7.15 7.17 2oylA1 TYR 108 HE2 0.14 -0.01 -0.11 -0.04 6.85 6.84 2oylA1 ASP 109 H 0.21 0.70 0.33 -0.55 8.40 9.09 2oylA1 ASP 109 HA 0.10 0.06 0.70 -0.75 4.63 4.73 2oylA1 ASP 109 HB2 0.08 0.14 0.15 -0.04 2.71 3.04 2oylA1 ASP 109 HB3 0.17 0.17 0.37 -0.04 2.70 3.38 2oylA1 GLN 110 H 0.08 0.32 0.25 -0.55 8.47 8.58 2oylA1 GLN 110 HA 0.06 0.14 0.44 -0.75 4.36 4.25 2oylA1 GLN 110 HB2 0.04 -0.00 0.12 -0.04 2.15 2.26 2oylA1 GLN 110 HB3 0.02 0.03 0.09 -0.04 2.02 2.11 2oylA1 GLN 110 HG2 0.08 0.12 0.05 -0.04 2.40 2.61 2oylA1 GLN 110 HG3 0.04 0.03 0.04 -0.04 2.39 2.47 2oylA1 GLN 110 HE21 0.06 0.06 -0.06 -0.04 6.97 6.99 2oylA1 GLN 110 HE22 0.15 0.03 -0.05 -0.04 7.69 7.78 2oylA1 GLN 111 H 0.07 0.10 -0.12 -0.55 8.47 7.97 2oylA1 GLN 111 HA 0.03 0.00 0.56 -0.75 4.36 4.19 2oylA1 GLN 111 HB2 0.06 0.00 0.07 -0.04 2.15 2.24 2oylA1 GLN 111 HB3 0.05 0.00 0.02 -0.04 2.02 2.05 2oylA1 GLN 111 HG2 0.02 0.00 0.02 -0.04 2.40 2.41 2oylA1 GLN 111 HG3 0.03 0.00 0.04 -0.04 2.39 2.42 2oylA1 GLN 111 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 2oylA1 GLN 111 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 2oylA1 TYR 112 H 0.19 0.17 -0.20 -0.55 8.29 7.90 2oylA1 TYR 112 HA 0.03 0.12 0.55 -0.75 4.56 4.51 2oylA1 TYR 112 HB2 0.03 0.04 0.12 -0.04 3.06 3.21 2oylA1 TYR 112 HB3 0.05 0.20 0.19 -0.04 2.98 3.38 2oylA1 TYR 112 HD2 0.04 0.10 -0.07 -0.04 7.15 7.18 2oylA1 TYR 112 HE2 0.02 0.06 -0.05 -0.04 6.85 6.84 2oylA1 LEU 113 H 0.08 0.41 -0.12 -0.55 8.37 8.19 2oylA1 LEU 113 HA -0.20 0.02 0.40 -0.75 4.35 3.82 2oylA1 LEU 113 HB2 -0.02 0.06 0.12 -0.04 1.64 1.77 2oylA1 LEU 113 HB3 -0.07 0.01 0.04 -0.04 1.64 1.58 2oylA1 LEU 113 HG 0.14 0.16 0.06 -0.04 1.64 1.96 2oylA1 LEU 113 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.81 2oylA1 LEU 113 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.90 2oylA1 ASP 114 H -0.03 0.37 -0.28 -0.55 8.40 7.91 2oylA1 ASP 114 HA -0.07 0.05 0.51 -0.75 4.63 4.37 2oylA1 ASP 114 HB2 -0.01 0.16 0.19 -0.04 2.71 3.01 2oylA1 ASP 114 HB3 -0.02 -0.05 0.01 -0.04 2.70 2.59 2oylA1 ARG 115 H -0.07 0.44 -0.21 -0.55 8.46 8.07 2oylA1 ARG 115 HA -0.07 -0.03 0.42 -0.75 4.34 3.91 2oylA1 ARG 115 HB2 -0.06 0.21 0.22 -0.04 1.90 2.22 2oylA1 ARG 115 HB3 -0.02 -0.05 0.05 -0.04 1.80 1.73 2oylA1 ARG 115 HG2 0.01 -0.09 0.04 -0.04 1.67 1.60 2oylA1 ARG 115 HG3 0.03 0.22 0.14 -0.04 1.67 2.02 2oylA1 ARG 115 HD2 0.06 -0.04 0.02 -0.04 3.22 3.22 2oylA1 ARG 115 HD3 0.06 -0.07 0.01 -0.04 3.22 3.18 2oylA1 VAL 116 H -0.27 0.54 -0.05 -0.55 8.24 7.92 2oylA1 VAL 116 HA -0.22 0.03 0.43 -0.75 4.13 3.62 2oylA1 VAL 116 HB -0.02 0.09 0.12 -0.04 2.12 2.26 2oylA1 VAL 116 HG13 -0.25 -0.01 -0.12 -0.04 0.97 0.55 2oylA1 VAL 116 HG23 -0.53 0.06 -0.00 -0.04 0.95 0.43 2oylA1 GLU 117 H 0.02 0.68 -0.17 -0.55 8.60 8.58 2oylA1 GLU 117 HA 0.26 -0.00 0.36 -0.75 4.29 4.15 2oylA1 GLU 117 HB2 -0.12 0.13 0.13 -0.04 2.09 2.20 2oylA1 GLU 117 HB3 -0.06 0.07 0.13 -0.04 1.99 2.09 2oylA1 GLU 117 HG2 -0.02 -0.06 -0.08 -0.04 2.34 2.14 2oylA1 GLU 117 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 2oylA1 ASP 118 H -0.13 0.58 -0.20 -0.55 8.40 8.11 2oylA1 ASP 118 HA -0.12 0.00 0.46 -0.75 4.63 4.22 2oylA1 ASP 118 HB2 -0.07 0.00 0.12 -0.04 2.71 2.72 2oylA1 ASP 118 HB3 -0.21 0.00 0.20 -0.04 2.70 2.66 2oylA1 ARG 119 H -0.49 0.58 -0.10 -0.55 8.46 7.89 2oylA1 ARG 119 HA -1.97 -0.02 0.43 -0.75 4.34 2.02 2oylA1 ARG 119 HB2 -0.61 0.16 0.20 -0.04 1.90 1.61 2oylA1 ARG 119 HB3 -0.67 -0.03 -0.05 -0.04 1.80 1.01 2oylA1 ARG 119 HG2 -0.02 0.02 0.02 -0.04 1.67 1.64 2oylA1 ARG 119 HG3 -0.99 -0.05 0.01 -0.04 1.67 0.60 2oylA1 ARG 119 HD2 -1.02 -0.15 -0.05 -0.04 3.22 1.97 2oylA1 ARG 119 HD3 -0.34 0.29 0.06 -0.04 3.22 3.19 2oylA1 VAL 120 H -0.38 0.70 -0.04 -0.55 8.24 7.97 2oylA1 VAL 120 HA -0.11 -0.00 0.33 -0.75 4.13 3.59 2oylA1 VAL 120 HB -0.01 0.12 0.10 -0.04 2.12 2.29 2oylA1 VAL 120 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 2oylA1 VAL 120 HG23 -0.45 0.04 -0.07 -0.04 0.95 0.43 2oylA1 GLY 121 H -0.12 0.52 -0.34 -0.55 8.43 7.95 2oylA1 GLY 121 HA2 0.06 -0.02 0.43 -0.51 4.01 3.97 2oylA1 GLY 121 HA3 0.04 0.08 0.29 -0.51 4.01 3.90 2oylA1 TRP 122 H -0.08 0.40 -0.18 -0.55 7.97 7.56 2oylA1 TRP 122 HA -0.07 0.01 0.46 -0.75 4.62 4.26 2oylA1 TRP 122 HB2 -0.27 0.14 0.07 -0.04 3.23 3.13 2oylA1 TRP 122 HB3 -0.22 -0.08 0.00 -0.04 3.23 2.90 2oylA1 TRP 122 HD1 -0.04 -0.02 -0.03 -0.04 7.22 7.09 2oylA1 TRP 122 HE1 -0.02 -0.04 -0.04 -0.04 10.20 10.06 2oylA1 TRP 122 HE3 -0.06 0.06 -0.16 -0.04 7.59 7.38 2oylA1 TRP 122 HZ2 -0.00 -0.00 -0.01 -0.04 7.44 7.38 2oylA1 TRP 122 HZ3 0.16 0.17 -0.29 -0.04 7.13 7.12 2oylA1 TRP 122 HH2 0.04 0.08 0.08 -0.04 7.19 7.35 2oylA1 TYR 123 H 0.16 0.38 -0.18 -0.55 8.29 8.10 2oylA1 TYR 123 HA -0.07 0.04 0.39 -0.75 4.56 4.16 2oylA1 TYR 123 HB2 -0.04 0.11 0.06 -0.04 3.06 3.15 2oylA1 TYR 123 HB3 0.05 0.03 -0.21 -0.04 2.98 2.81 2oylA1 TYR 123 HD2 -0.55 0.10 -0.19 -0.04 7.15 6.47 2oylA1 TYR 123 HE2 -0.10 -0.01 -0.13 -0.04 6.85 6.56 2oylA1 ALA 124 H 0.17 0.61 -0.08 -0.55 8.40 8.55 2oylA1 ALA 124 HA 0.15 0.15 0.34 -0.75 4.34 4.23 2oylA1 ALA 124 HB3 0.09 -0.01 0.07 -0.04 1.41 1.53 2oylA1 GLU 125 H 0.11 0.49 -0.27 -0.55 8.60 8.39 2oylA1 GLU 125 HA 0.05 -0.01 0.34 -0.75 4.29 3.91 2oylA1 GLU 125 HB2 0.07 0.01 0.13 -0.04 2.09 2.26 2oylA1 GLU 125 HB3 0.06 0.14 0.10 -0.04 1.99 2.25 2oylA1 GLU 125 HG2 -0.00 0.02 -0.09 -0.04 2.34 2.22 2oylA1 GLU 125 HG3 0.02 -0.04 0.06 -0.04 2.34 2.34 2oylA1 ARG 126 H 0.12 0.35 -0.46 -0.55 8.46 7.92 2oylA1 ARG 126 HA -0.09 0.11 0.76 -0.75 4.34 4.37 2oylA1 ARG 126 HB2 0.20 0.04 0.05 -0.04 1.90 2.16 2oylA1 ARG 126 HB3 -0.20 0.02 0.13 -0.04 1.80 1.70 2oylA1 ARG 126 HG2 -0.09 -0.02 -0.05 -0.04 1.67 1.47 2oylA1 ARG 126 HG3 -0.02 -0.06 -0.23 -0.04 1.67 1.31 2oylA1 ARG 126 HD2 -0.06 0.06 -0.10 -0.04 3.22 3.08 2oylA1 ARG 126 HD3 0.03 -0.00 -0.14 -0.04 3.22 3.07 2oylA1 GLY 127 H 0.09 0.39 -0.28 -0.55 8.43 8.08 2oylA1 GLY 127 HA2 0.05 0.01 0.26 -0.51 4.01 3.82 2oylA1 GLY 127 HA3 -0.02 0.02 0.30 -0.51 4.01 3.80 2oylA1 TYR 128 H 0.41 0.38 -0.17 -0.55 8.29 8.36 2oylA1 TYR 128 HA 0.17 0.20 0.52 -0.75 4.56 4.69 2oylA1 TYR 128 HB2 0.30 -0.12 -0.19 -0.04 3.06 3.01 2oylA1 TYR 128 HB3 0.21 0.01 -0.36 -0.04 2.98 2.79 2oylA1 TYR 128 HD2 0.18 -0.02 -0.37 -0.04 7.15 6.91 2oylA1 TYR 128 HE2 0.17 -0.06 -0.14 -0.04 6.85 6.79 2oylA1 LYS 129 H 0.27 0.69 0.29 -0.55 8.42 9.12 2oylA1 LYS 129 HA 0.15 0.37 0.88 -0.75 4.32 4.97 2oylA1 LYS 129 HB2 0.24 -0.01 0.10 -0.04 1.87 2.16 2oylA1 LYS 129 HB3 0.17 -0.11 0.02 -0.04 1.79 1.82 2oylA1 LYS 129 HG2 0.09 0.10 -0.08 -0.04 1.46 1.53 2oylA1 LYS 129 HG3 0.06 -0.06 -0.07 -0.04 1.46 1.35 2oylA1 LYS 129 HD2 0.09 -0.01 -0.06 -0.04 1.69 1.67 2oylA1 LYS 129 HD3 0.11 0.16 -0.07 -0.04 1.68 1.83 2oylA1 LYS 129 HE2 0.05 0.03 -0.10 -0.04 2.99 2.93 2oylA1 LYS 129 HE3 0.05 -0.11 -0.04 -0.04 2.99 2.85 2oylA1 VAL 130 H 0.09 0.53 0.35 -0.55 8.24 8.66 2oylA1 VAL 130 HA -0.16 0.16 0.90 -0.75 4.13 4.28 2oylA1 VAL 130 HB -0.06 -0.03 -0.06 -0.04 2.12 1.93 2oylA1 VAL 130 HG13 -0.21 -0.03 -0.27 -0.04 0.97 0.42 2oylA1 VAL 130 HG23 -0.18 0.02 -0.28 -0.04 0.95 0.48 2oylA1 MET 131 H -0.22 0.82 0.37 -0.55 8.47 8.89 2oylA1 MET 131 HA 0.11 0.27 0.94 -0.75 4.52 5.09 2oylA1 MET 131 HB2 0.39 0.01 -0.06 -0.04 2.15 2.44 2oylA1 MET 131 HB3 0.01 -0.02 0.15 -0.04 2.03 2.12 2oylA1 MET 131 HG2 0.20 -0.06 -0.46 -0.04 2.63 2.27 2oylA1 MET 131 HG3 0.19 0.00 -0.40 -0.04 2.56 2.31 2oylA1 MET 131 HE3 0.27 -0.01 -0.20 -0.04 2.10 2.12 2oylA1 LEU 132 H 0.21 0.56 0.21 -0.55 8.37 8.81 2oylA1 LEU 132 HA 0.17 0.18 0.75 -0.75 4.35 4.70 2oylA1 LEU 132 HB2 0.54 0.01 0.14 -0.04 1.64 2.30 2oylA1 LEU 132 HB3 0.20 -0.01 -0.06 -0.04 1.64 1.72 2oylA1 LEU 132 HG -0.03 0.01 -0.07 -0.04 1.64 1.51 2oylA1 LEU 132 HD13 -0.38 -0.00 -0.08 -0.04 0.93 0.43 2oylA1 LEU 132 HD23 -0.17 -0.00 -0.12 -0.04 0.89 0.56 2oylA1 ASP 133 H 0.20 0.70 0.22 -0.55 8.40 8.98 2oylA1 ASP 133 HA 0.37 0.23 0.72 -0.75 4.63 5.19 2oylA1 ASP 133 HB2 0.26 0.02 -0.21 -0.04 2.71 2.74 2oylA1 ASP 133 HB3 0.19 0.04 -0.21 -0.04 2.70 2.68 2oylA1 MET 134 H 0.54 0.60 0.04 -0.55 8.47 9.10 2oylA1 MET 134 HA 0.03 0.01 0.47 -0.75 4.52 4.27 2oylA1 MET 134 HB2 -0.17 0.00 0.00 -0.04 2.15 1.94 2oylA1 MET 134 HB3 0.44 0.22 0.11 -0.04 2.03 2.76 2oylA1 MET 134 HG2 -0.41 0.06 -0.01 -0.04 2.63 2.23 2oylA1 MET 134 HG3 0.04 -0.05 -0.16 -0.04 2.56 2.34 2oylA1 MET 134 HE3 -1.61 0.03 -0.14 -0.04 2.10 0.33 2oylA1 HIS 135 H 0.19 0.68 0.30 -0.55 8.41 9.04 2oylA1 HIS 135 HA 0.16 -0.04 0.31 -0.75 4.63 4.31 2oylA1 HIS 135 HB2 0.10 0.05 -0.01 -0.04 3.26 3.37 2oylA1 HIS 135 HB3 0.05 0.02 0.00 -0.04 3.20 3.24 2oylA1 HIS 135 HD2 0.01 -0.06 -0.41 -0.04 6.97 6.47 2oylA1 HIS 135 HE1 -0.01 -0.01 -0.11 -0.04 7.75 7.57 2oylA1 GLN 136 H -0.23 0.27 0.22 -0.55 8.47 8.19 2oylA1 GLN 136 HA 0.03 0.15 0.27 -0.75 4.36 4.05 2oylA1 GLN 136 HB2 -0.04 0.07 0.14 -0.04 2.15 2.29 2oylA1 GLN 136 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.97 2oylA1 GLN 136 HG2 0.07 -0.00 -0.02 -0.04 2.40 2.40 2oylA1 GLN 136 HG3 0.08 0.07 0.06 -0.04 2.39 2.55 2oylA1 GLN 136 HE21 0.44 -0.11 -0.03 -0.04 6.97 7.23 2oylA1 GLN 136 HE22 0.24 0.52 -0.09 -0.04 7.69 8.33 2oylA1 ASP 137 H -0.02 0.44 0.07 -0.55 8.40 8.34 2oylA1 ASP 137 HA 0.17 0.13 0.35 -0.75 4.63 4.53 2oylA1 ASP 137 HB2 -0.23 0.04 0.01 -0.04 2.71 2.50 2oylA1 ASP 137 HB3 -0.14 -0.02 -0.01 -0.04 2.70 2.49 2oylA1 VAL 138 H -0.09 0.20 0.05 -0.55 8.24 7.84 2oylA1 VAL 138 HA -0.46 0.05 0.29 -0.75 4.13 3.26 2oylA1 VAL 138 HB -0.16 0.10 0.06 -0.04 2.12 2.08 2oylA1 VAL 138 HG13 -0.12 -0.00 -0.08 -0.04 0.97 0.72 2oylA1 VAL 138 HG23 -0.32 -0.00 -0.23 -0.04 0.95 0.36 2oylA1 TYR 139 H 0.31 0.06 -0.32 -0.55 8.29 7.80 2oylA1 TYR 139 HA -0.20 0.02 0.31 -0.75 4.56 3.93 2oylA1 TYR 139 HB2 -0.85 -0.03 -0.24 -0.04 3.06 1.89 2oylA1 TYR 139 HB3 -0.30 0.13 0.00 -0.04 2.98 2.77 2oylA1 TYR 139 HD2 -1.01 -0.02 -0.16 -0.04 7.15 5.92 2oylA1 TYR 139 HE2 -0.58 0.01 -0.17 -0.04 6.85 6.08 2oylA1 SER 140 H -0.04 0.72 0.17 -0.55 8.46 8.76 2oylA1 SER 140 HA -0.20 -0.03 0.27 -0.75 4.49 3.77 2oylA1 SER 140 HB2 -0.32 0.09 -0.36 -0.04 3.95 3.32 2oylA1 SER 140 HB3 -0.01 -0.01 -0.25 -0.04 3.93 3.63 2oylA1 GLY 141 H -0.15 0.16 -0.08 -0.55 8.43 7.81 2oylA1 GLY 141 HA2 -0.12 0.23 0.45 -0.51 4.01 4.06 2oylA1 GLY 141 HA3 -0.12 0.14 0.25 -0.51 4.01 3.77 2oylA1 ALA 142 H -0.14 0.02 -0.42 -0.55 8.40 7.32 2oylA1 ALA 142 HA -0.09 0.22 0.29 -0.75 4.34 4.00 2oylA1 ALA 142 HB3 -0.14 -0.01 -0.02 -0.04 1.41 1.21 2oylA1 ILE 143 H -0.08 0.26 -0.62 -0.55 8.25 7.26 2oylA1 ILE 143 HA -0.04 0.05 0.36 -0.75 4.18 3.79 2oylA1 ILE 143 HB 0.01 -0.06 0.04 -0.04 1.89 1.84 2oylA1 ILE 143 HG12 -0.10 0.19 0.14 -0.04 1.49 1.68 2oylA1 ILE 143 HG13 -0.08 0.00 -0.13 -0.04 1.21 0.95 2oylA1 ILE 143 HG23 -0.02 0.02 0.01 -0.04 0.93 0.91 2oylA1 ILE 143 HD13 -0.09 0.01 0.04 -0.04 0.88 0.81 2oylA1 THR 144 H -0.06 0.33 -0.10 -0.55 8.28 7.90 2oylA1 THR 144 HA -0.01 0.19 0.55 -0.75 4.39 4.36 2oylA1 THR 144 HB 0.00 -0.01 0.10 -0.04 4.32 4.37 2oylA1 THR 144 HG23 0.04 0.00 -0.14 -0.04 1.22 1.07 2oylA1 PRO 145 HA -0.04 0.16 0.50 -0.51 4.44 4.56 2oylA1 PRO 145 HB2 -0.01 0.01 0.07 -0.04 2.28 2.30 2oylA1 PRO 145 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 2oylA1 PRO 145 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 2oylA1 PRO 145 HG3 -0.02 0.05 0.01 -0.04 2.03 2.03 2oylA1 PRO 145 HD2 -0.00 0.09 0.16 -0.04 3.68 3.88 2oylA1 PRO 145 HD3 -0.01 0.16 0.05 -0.04 3.65 3.81 2oylA1 ALA 155 HA -0.09 -0.06 0.20 -0.75 4.34 3.65 2oylA1 ALA 155 HB3 -0.08 -0.03 -1.45 -0.04 1.41 -0.19 2oylA1 ILE 156 H -0.17 0.07 0.20 -0.55 8.25 7.80 2oylA1 ILE 156 HA -0.22 0.12 0.83 -0.75 4.18 4.16 2oylA1 ILE 156 HB -0.39 -0.06 0.16 -0.04 1.89 1.56 2oylA1 ILE 156 HG12 -0.21 0.00 -0.06 -0.04 1.49 1.18 2oylA1 ILE 156 HG13 -0.50 -0.01 -0.03 -0.04 1.21 0.63 2oylA1 ILE 156 HG23 -1.00 -0.02 -0.08 -0.04 0.93 -0.21 2oylA1 ILE 156 HD13 -0.18 0.02 -0.10 -0.04 0.88 0.58 2oylA1 GLY 157 H -0.19 0.02 0.15 -0.55 8.43 7.86 2oylA1 GLY 157 HA2 -0.17 0.13 0.56 -0.51 4.01 4.02 2oylA1 GLY 157 HA3 -0.13 0.12 0.26 -0.51 4.01 3.75 2oylA1 ASN 158 H -0.10 0.53 -0.00 -0.55 8.53 8.41 2oylA1 ASN 158 HA -0.12 0.01 0.37 -0.75 4.76 4.27 2oylA1 ASN 158 HB2 -0.07 0.11 0.03 -0.04 2.88 2.91 2oylA1 ASN 158 HB3 -0.10 0.21 -0.30 -0.04 2.79 2.56 2oylA1 ASN 158 HD21 -0.06 -0.04 -0.21 -0.04 7.03 6.68 2oylA1 ASN 158 HD22 -0.15 0.15 -0.32 -0.04 7.74 7.38 2oylA1 GLY 159 H -0.12 0.20 0.06 -0.55 8.43 8.02 2oylA1 GLY 159 HA2 -0.03 0.16 0.45 -0.51 4.01 4.08 2oylA1 GLY 159 HA3 -0.10 0.21 1.00 -0.51 4.01 4.60 2oylA1 ALA 160 H -0.42 0.74 0.31 -0.55 8.40 8.48 2oylA1 ALA 160 HA -0.44 0.03 0.37 -0.75 4.34 3.55 2oylA1 ALA 160 HB3 -0.89 0.00 -0.03 -0.04 1.41 0.45 2oylA1 PRO 161 HA -0.45 0.12 0.65 -0.51 4.44 4.25 2oylA1 PRO 161 HB2 -0.86 -0.08 0.02 -0.04 2.28 1.31 2oylA1 PRO 161 HB3 -0.44 0.19 0.15 -0.04 2.02 1.88 2oylA1 PRO 161 HG2 -2.64 -0.12 -0.03 -0.04 2.03 -0.81 2oylA1 PRO 161 HG3 -1.14 0.36 -0.02 -0.04 2.03 1.19 2oylA1 PRO 161 HD2 -2.40 0.07 0.12 -0.04 3.68 1.43 2oylA1 PRO 161 HD3 -1.35 0.09 -0.16 -0.04 3.65 2.19 2oylA1 ALA 162 H -0.29 0.22 0.16 -0.55 8.40 7.94 2oylA1 ALA 162 HA -0.28 0.06 0.32 -0.75 4.34 3.69 2oylA1 ALA 162 HB3 -0.13 0.03 0.10 -0.04 1.41 1.38 2oylA1 TRP 163 H -0.19 0.13 -0.16 -0.55 7.97 7.20 2oylA1 TRP 163 HA -0.25 0.09 0.33 -0.75 4.62 4.03 2oylA1 TRP 163 HB2 -0.15 0.01 0.06 -0.04 3.23 3.11 2oylA1 TRP 163 HB3 -0.16 0.02 0.10 -0.04 3.23 3.14 2oylA1 TRP 163 HD1 -0.20 0.16 -0.01 -0.04 7.22 7.14 2oylA1 TRP 163 HE1 -0.24 0.44 -0.35 -0.04 10.20 10.01 2oylA1 TRP 163 HE3 -0.15 0.01 -0.43 -0.04 7.59 6.98 2oylA1 TRP 163 HZ2 -0.07 0.09 -0.14 -0.04 7.44 7.28 2oylA1 TRP 163 HZ3 -0.33 -0.02 -0.11 -0.04 7.13 6.63 2oylA1 TRP 163 HH2 -0.03 -0.03 -0.07 -0.04 7.19 7.03 2oylA1 ALA 164 H -1.21 0.28 -0.58 -0.55 8.40 6.35 2oylA1 ALA 164 HA -0.33 0.11 0.63 -0.75 4.34 4.00 2oylA1 ALA 164 HB3 -1.54 0.00 0.02 -0.04 1.41 -0.15 2oylA1 THR 165 H -0.51 0.53 -0.38 -0.55 8.28 7.38 2oylA1 THR 165 HA -0.12 0.06 0.63 -0.75 4.39 4.21 2oylA1 THR 165 HB -0.24 0.13 0.13 -0.04 4.32 4.29 2oylA1 THR 165 HG23 -0.12 -0.05 -0.30 -0.04 1.22 0.72 2oylA1 TYR 166 H -0.14 0.25 0.07 -0.55 8.29 7.91 2oylA1 TYR 166 HA -0.08 0.14 0.90 -0.75 4.56 4.76 2oylA1 TYR 166 HB2 -0.25 0.01 0.13 -0.04 3.06 2.91 2oylA1 TYR 166 HB3 -0.05 -0.04 0.00 -0.04 2.98 2.85 2oylA1 TYR 166 HD2 -0.21 -0.01 -0.11 -0.04 7.15 6.79 2oylA1 TYR 166 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.75 2oylA1 MET 167 H -0.02 0.23 0.03 -0.55 8.47 8.16 2oylA1 MET 167 HA -0.01 0.22 0.70 -0.75 4.52 4.67 2oylA1 MET 167 HB2 -0.01 -0.04 0.01 -0.04 2.15 2.07 2oylA1 MET 167 HB3 -0.00 0.03 0.13 -0.04 2.03 2.14 2oylA1 MET 167 HG2 -0.08 0.12 -0.13 -0.04 2.63 2.50 2oylA1 MET 167 HG3 -0.08 -0.01 -0.18 -0.04 2.56 2.25 2oylA1 MET 167 HE3 -0.03 0.02 -0.05 -0.04 2.10 2.00 2oylA1 ASP 168 H 0.08 0.06 -0.09 -0.55 8.40 7.90 2oylA1 ASP 168 HA 0.08 0.04 0.26 -0.75 4.63 4.25 2oylA1 ASP 168 HB2 0.05 0.13 -0.23 -0.04 2.71 2.63 2oylA1 ASP 168 HB3 0.05 0.02 0.13 -0.04 2.70 2.86 2oylA1 GLY 169 H 0.03 0.02 -0.27 -0.55 8.43 7.66 2oylA1 GLY 169 HA2 0.02 -0.00 0.23 -0.51 4.01 3.74 2oylA1 GLY 169 HA3 0.02 0.07 0.39 -0.51 4.01 3.98 2oylA1 LEU 170 H 0.02 0.43 -0.48 -0.55 8.37 7.80 2oylA1 LEU 170 HA 0.02 0.09 0.45 -0.75 4.35 4.16 2oylA1 LEU 170 HB2 0.03 0.13 -0.02 -0.04 1.64 1.74 2oylA1 LEU 170 HB3 0.03 -0.11 -0.18 -0.04 1.64 1.33 2oylA1 LEU 170 HG 0.03 0.11 -0.05 -0.04 1.64 1.68 2oylA1 LEU 170 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.88 2oylA1 LEU 170 HD23 0.02 -0.02 0.00 -0.04 0.89 0.86 2oylA1 PRO 171 HA 0.02 0.12 0.29 -0.51 4.44 4.35 2oylA1 PRO 171 HB2 0.01 -0.03 0.01 -0.04 2.28 2.23 2oylA1 PRO 171 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 2oylA1 PRO 171 HG2 0.01 -0.02 0.14 -0.04 2.03 2.12 2oylA1 PRO 171 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 2oylA1 PRO 171 HD2 0.02 0.05 0.21 -0.04 3.68 3.91 2oylA1 PRO 171 HD3 0.02 0.20 0.24 -0.04 3.65 4.07 2oylA1 VAL 172 H 0.03 0.23 0.06 -0.55 8.24 8.01 2oylA1 VAL 172 HA 0.04 0.04 0.64 -0.75 4.13 4.10 2oylA1 VAL 172 HB 0.07 0.12 0.25 -0.04 2.12 2.52 2oylA1 VAL 172 HG13 0.22 -0.01 -0.05 -0.04 0.97 1.10 2oylA1 VAL 172 HG23 0.05 -0.01 -0.11 -0.04 0.95 0.84 2oylA1 GLU 173 H -0.02 0.10 -0.00 -0.55 8.60 8.13 2oylA1 GLU 173 HA 0.02 0.14 0.59 -0.75 4.29 4.29 2oylA1 GLU 173 HB2 -0.04 -0.03 0.06 -0.04 2.09 2.04 2oylA1 GLU 173 HB3 -0.03 0.11 0.05 -0.04 1.99 2.08 2oylA1 GLU 173 HG2 -0.00 -0.12 -0.03 -0.04 2.34 2.15 2oylA1 GLU 173 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 2oylA1 PRO 174 HA 0.09 0.02 0.38 -0.51 4.44 4.43 2oylA1 PRO 174 HB2 0.02 0.00 -0.01 -0.04 2.28 2.25 2oylA1 PRO 174 HB3 0.09 0.04 0.05 -0.04 2.02 2.16 2oylA1 PRO 174 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 2oylA1 PRO 174 HG3 0.07 0.06 0.10 -0.04 2.03 2.21 2oylA1 PRO 174 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 2oylA1 PRO 174 HD3 0.03 0.16 0.26 -0.04 3.65 4.06 2oylA1 GLN 175 H -0.26 0.15 0.15 -0.55 8.47 7.97 2oylA1 GLN 175 HA -0.15 0.22 0.84 -0.75 4.36 4.52 2oylA1 GLN 175 HB2 -0.59 -0.01 -0.06 -0.04 2.15 1.45 2oylA1 GLN 175 HB3 -0.22 -0.07 0.02 -0.04 2.02 1.71 2oylA1 GLN 175 HG2 -0.77 0.20 -0.21 -0.04 2.40 1.57 2oylA1 GLN 175 HG3 -0.44 -0.01 -0.35 -0.04 2.39 1.55 2oylA1 GLN 175 HE21 -0.11 -0.09 -0.14 -0.04 6.97 6.59 2oylA1 GLN 175 HE22 -0.21 0.40 -0.32 -0.04 7.69 7.51 2oylA1 PRO 176 HA 0.02 0.12 0.38 -0.51 4.44 4.45 2oylA1 PRO 176 HB2 -0.01 0.02 0.02 -0.04 2.28 2.28 2oylA1 PRO 176 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 2oylA1 PRO 176 HG2 -0.04 0.00 0.03 -0.04 2.03 1.98 2oylA1 PRO 176 HG3 -0.03 0.06 0.06 -0.04 2.03 2.07 2oylA1 PRO 176 HD2 -0.09 0.08 0.18 -0.04 3.68 3.81 2oylA1 PRO 176 HD3 -0.06 0.19 0.17 -0.04 3.65 3.91 2oylA1 ARG 177 H -0.02 0.17 -0.27 -0.55 8.46 7.78 2oylA1 ARG 177 HA 0.07 0.20 0.60 -0.75 4.34 4.46 2oylA1 ARG 177 HB2 -0.12 -0.13 -0.01 -0.04 1.90 1.60 2oylA1 ARG 177 HB3 -0.13 -0.00 0.08 -0.04 1.80 1.71 2oylA1 ARG 177 HG2 -0.01 0.15 -0.10 -0.04 1.67 1.68 2oylA1 ARG 177 HG3 -0.03 -0.08 -0.41 -0.04 1.67 1.11 2oylA1 ARG 177 HD2 -0.06 -0.03 -0.06 -0.04 3.22 3.04 2oylA1 ARG 177 HD3 -0.07 -0.00 -0.03 -0.04 3.22 3.08 2oylA1 TRP 178 H 0.25 0.23 0.09 -0.55 7.97 8.00 2oylA1 TRP 178 HA 0.24 0.11 0.28 -0.75 4.62 4.50 2oylA1 TRP 178 HB2 -0.08 0.10 0.03 -0.04 3.23 3.24 2oylA1 TRP 178 HB3 -0.02 0.07 0.11 -0.04 3.23 3.34 2oylA1 TRP 178 HD1 -0.04 0.03 0.05 -0.04 7.22 7.22 2oylA1 TRP 178 HE1 -0.11 0.04 -0.02 -0.04 10.20 10.07 2oylA1 TRP 178 HE3 -0.13 -0.01 -0.36 -0.04 7.59 7.04 2oylA1 TRP 178 HZ2 -0.21 0.04 -0.05 -0.04 7.44 7.18 2oylA1 TRP 178 HZ3 0.06 -0.08 -0.08 -0.04 7.13 6.99 2oylA1 TRP 178 HH2 -0.05 0.02 -0.05 -0.04 7.19 7.08 2oylA1 GLU 179 H -0.95 0.10 -0.24 -0.55 8.60 6.97 2oylA1 GLU 179 HA -0.60 0.07 0.30 -0.75 4.29 3.30 2oylA1 GLU 179 HB2 -0.50 0.01 -0.02 -0.04 2.09 1.53 2oylA1 GLU 179 HB3 -0.41 0.02 -0.01 -0.04 1.99 1.54 2oylA1 GLU 179 HG2 -0.76 0.05 -0.01 -0.04 2.34 1.58 2oylA1 GLU 179 HG3 -2.62 0.00 -0.01 -0.04 2.34 -0.33 2oylA1 LEU 180 H -0.13 0.29 -0.36 -0.55 8.37 7.63 2oylA1 LEU 180 HA -0.07 0.06 0.45 -0.75 4.35 4.03 2oylA1 LEU 180 HB2 -0.12 0.13 0.07 -0.04 1.64 1.67 2oylA1 LEU 180 HB3 -0.12 0.02 0.04 -0.04 1.64 1.54 2oylA1 LEU 180 HG -0.11 -0.06 -0.03 -0.04 1.64 1.40 2oylA1 LEU 180 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.81 2oylA1 LEU 180 HD23 -0.07 0.01 -0.01 -0.04 0.89 0.78 2oylA1 TYR 181 H 0.18 0.46 -0.30 -0.55 8.29 8.08 2oylA1 TYR 181 HA -0.02 0.08 0.54 -0.75 4.56 4.40 2oylA1 TYR 181 HB2 -0.04 0.20 0.10 -0.04 3.06 3.28 2oylA1 TYR 181 HB3 -0.05 -0.03 0.01 -0.04 2.98 2.87 2oylA1 TYR 181 HD2 0.02 0.04 0.02 -0.04 7.15 7.18 2oylA1 TYR 181 HE2 0.02 0.07 -0.16 -0.04 6.85 6.73 2oylA1 TYR 182 H 0.01 0.38 -0.29 -0.55 8.29 7.84 2oylA1 TYR 182 HA -0.13 -0.01 0.35 -0.75 4.56 4.02 2oylA1 TYR 182 HB2 -0.34 0.27 0.16 -0.04 3.06 3.11 2oylA1 TYR 182 HB3 -1.02 -0.04 -0.05 -0.04 2.98 1.83 2oylA1 TYR 182 HD2 -0.70 0.10 0.10 -0.04 7.15 6.61 2oylA1 TYR 182 HE2 0.06 0.02 0.04 -0.04 6.85 6.93 2oylA1 ILE 183 H 0.04 0.29 -0.40 -0.55 8.25 7.63 2oylA1 ILE 183 HA 0.18 0.14 0.68 -0.75 4.18 4.43 2oylA1 ILE 183 HB 0.07 -0.01 0.11 -0.04 1.89 2.02 2oylA1 ILE 183 HG12 -0.00 0.10 0.06 -0.04 1.49 1.61 2oylA1 ILE 183 HG13 0.00 0.04 -0.20 -0.04 1.21 1.01 2oylA1 ILE 183 HG23 0.10 -0.01 -0.08 -0.04 0.93 0.90 2oylA1 ILE 183 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.81 2oylA1 GLN 184 H 0.06 0.35 -0.25 -0.55 8.47 8.07 2oylA1 GLN 184 HA 0.02 0.13 0.63 -0.75 4.36 4.38 2oylA1 GLN 184 HB2 0.06 0.01 0.20 -0.04 2.15 2.38 2oylA1 GLN 184 HB3 0.02 0.04 0.21 -0.04 2.02 2.25 2oylA1 GLN 184 HG2 -0.08 0.03 0.15 -0.04 2.40 2.46 2oylA1 GLN 184 HG3 -0.12 0.05 0.05 -0.04 2.39 2.34 2oylA1 GLN 184 HE21 -0.07 -0.04 -0.09 -0.04 6.97 6.73 2oylA1 GLN 184 HE22 -0.09 0.31 -0.03 -0.04 7.69 7.84 2oylA1 PRO 185 HA 0.06 0.03 0.33 -0.51 4.44 4.34 2oylA1 PRO 185 HB2 0.03 0.05 0.10 -0.04 2.28 2.41 2oylA1 PRO 185 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 2oylA1 PRO 185 HG2 0.02 0.02 0.14 -0.04 2.03 2.16 2oylA1 PRO 185 HG3 0.02 0.04 0.14 -0.04 2.03 2.19 2oylA1 PRO 185 HD2 0.02 0.19 0.22 -0.04 3.68 4.07 2oylA1 PRO 185 HD3 0.01 0.12 0.29 -0.04 3.65 4.03 2oylA1 GLY 186 H 0.04 0.69 -0.20 -0.55 8.43 8.42 2oylA1 GLY 186 HA2 0.03 0.08 0.43 -0.51 4.01 4.03 2oylA1 GLY 186 HA3 0.03 0.20 0.11 -0.51 4.01 3.85 2oylA1 VAL 187 H 0.08 0.21 -0.25 -0.55 8.24 7.74 2oylA1 VAL 187 HA 0.04 0.02 0.48 -0.75 4.13 3.92 2oylA1 VAL 187 HB 0.16 0.19 0.10 -0.04 2.12 2.52 2oylA1 VAL 187 HG13 0.30 -0.04 -0.12 -0.04 0.97 1.06 2oylA1 VAL 187 HG23 0.09 -0.01 0.01 -0.04 0.95 1.00 2oylA1 MET 188 H 0.17 0.70 -0.08 -0.55 8.47 8.72 2oylA1 MET 188 HA 0.37 -0.04 0.49 -0.75 4.52 4.58 2oylA1 MET 188 HB2 0.12 0.12 0.04 -0.04 2.15 2.39 2oylA1 MET 188 HB3 0.13 -0.15 -0.02 -0.04 2.03 1.95 2oylA1 MET 188 HG2 0.21 0.17 -0.06 -0.04 2.63 2.90 2oylA1 MET 188 HG3 0.12 0.07 -0.17 -0.04 2.56 2.54 2oylA1 MET 188 HE3 0.04 -0.01 -0.22 -0.04 2.10 1.87 2oylA1 ARG 189 H 0.09 0.56 -0.25 -0.55 8.46 8.31 2oylA1 ARG 189 HA 0.08 -0.06 0.48 -0.75 4.34 4.09 2oylA1 ARG 189 HB2 0.05 0.02 0.11 -0.04 1.90 2.04 2oylA1 ARG 189 HB3 0.04 0.12 0.20 -0.04 1.80 2.12 2oylA1 ARG 189 HG2 0.05 0.06 -0.20 -0.04 1.67 1.53 2oylA1 ARG 189 HG3 0.05 0.18 -0.21 -0.04 1.67 1.65 2oylA1 ARG 189 HD2 0.07 -0.03 -0.07 -0.04 3.22 3.15 2oylA1 ARG 189 HD3 0.07 -0.14 0.06 -0.04 3.22 3.17 2oylA1 ALA 190 H -0.04 0.54 -0.12 -0.55 8.40 8.24 2oylA1 ALA 190 HA -0.25 0.09 0.40 -0.75 4.34 3.83 2oylA1 ALA 190 HB3 -0.59 0.03 0.03 -0.04 1.41 0.84 2oylA1 PHE 191 H 0.10 0.57 -0.18 -0.55 8.34 8.28 2oylA1 PHE 191 HA -0.08 0.03 0.54 -0.75 4.62 4.35 2oylA1 PHE 191 HB2 0.24 0.09 0.14 -0.04 3.15 3.57 2oylA1 PHE 191 HB3 0.36 -0.00 -0.11 -0.04 3.06 3.27 2oylA1 PHE 191 HD2 0.32 0.15 0.03 -0.04 7.28 7.74 2oylA1 PHE 191 HE2 0.28 -0.03 -0.02 -0.04 7.38 7.57 2oylA1 PHE 191 HZ 0.40 -0.20 0.03 -0.04 7.32 7.51 2oylA1 ASP 192 H 0.22 0.69 0.02 -0.55 8.40 8.79 2oylA1 ASP 192 HA 0.28 -0.01 0.48 -0.75 4.63 4.62 2oylA1 ASP 192 HB2 0.11 0.15 0.21 -0.04 2.71 3.14 2oylA1 ASP 192 HB3 0.11 -0.11 -0.00 -0.04 2.70 2.66 2oylA1 ASN 193 H 0.07 0.82 -0.18 -0.55 8.53 8.70 2oylA1 ASN 193 HA 0.14 -0.17 0.60 -0.75 4.76 4.58 2oylA1 ASN 193 HB2 0.00 0.23 0.24 -0.04 2.88 3.32 2oylA1 ASN 193 HB3 -0.04 -0.04 0.04 -0.04 2.79 2.71 2oylA1 ASN 193 HD21 0.11 -0.11 -0.10 -0.04 7.03 6.89 2oylA1 ASN 193 HD22 0.08 0.48 0.03 -0.04 7.74 8.29 2oylA1 PHE 194 H 0.05 0.58 0.04 -0.55 8.34 8.45 2oylA1 PHE 194 HA -0.01 -0.01 0.44 -0.75 4.62 4.29 2oylA1 PHE 194 HB2 -0.07 0.07 0.19 -0.04 3.15 3.29 2oylA1 PHE 194 HB3 -0.40 0.06 0.25 -0.04 3.06 2.92 2oylA1 PHE 194 HD2 -1.02 0.03 -0.07 -0.04 7.28 6.19 2oylA1 PHE 194 HE2 -1.05 0.01 -0.07 -0.04 7.38 6.22 2oylA1 PHE 194 HZ -1.20 0.01 -0.03 -0.04 7.32 6.05 2oylA1 TRP 195 H 0.14 0.66 -0.05 -0.55 7.97 8.17 2oylA1 TRP 195 HA -0.02 0.09 0.55 -0.75 4.62 4.49 2oylA1 TRP 195 HB2 0.14 -0.03 0.08 -0.04 3.23 3.37 2oylA1 TRP 195 HB3 0.15 -0.04 0.15 -0.04 3.23 3.44 2oylA1 TRP 195 HD1 0.16 -0.01 -0.19 -0.04 7.22 7.13 2oylA1 TRP 195 HE1 0.21 0.41 0.15 -0.04 10.20 10.93 2oylA1 TRP 195 HE3 0.12 0.04 -0.05 -0.04 7.59 7.66 2oylA1 TRP 195 HZ2 0.42 -0.10 -0.04 -0.04 7.44 7.68 2oylA1 TRP 195 HZ3 0.07 0.06 -0.04 -0.04 7.13 7.17 2oylA1 TRP 195 HH2 0.12 0.02 -0.06 -0.04 7.19 7.24 2oylA1 ASN 196 H 0.12 0.40 -0.76 -0.55 8.53 7.75 2oylA1 ASN 196 HA 0.11 -0.10 0.32 -0.75 4.76 4.33 2oylA1 ASN 196 HB2 0.06 0.13 -0.24 -0.04 2.88 2.78 2oylA1 ASN 196 HB3 0.09 0.16 0.11 -0.04 2.79 3.11 2oylA1 ASN 196 HD21 0.03 0.06 -0.04 -0.04 7.03 7.04 2oylA1 ASN 196 HD22 0.05 0.08 0.01 -0.04 7.74 7.84 2oylA1 THR 197 H 0.21 0.33 -0.19 -0.55 8.28 8.09 2oylA1 THR 197 HA 0.10 0.11 0.50 -0.75 4.39 4.34 2oylA1 THR 197 HB 0.14 -0.04 0.14 -0.04 4.32 4.51 2oylA1 THR 197 HG23 0.05 -0.01 -0.02 -0.04 1.22 1.19 2oylA1 THR 198 H 0.10 0.23 -0.22 -0.55 8.28 7.85 2oylA1 THR 198 HA 0.05 0.14 0.46 -0.75 4.39 4.28 2oylA1 THR 198 HB 0.04 0.05 0.03 -0.04 4.32 4.40 2oylA1 THR 198 HG23 0.08 0.01 -0.14 -0.04 1.22 1.13 2oylA1 GLY 199 H 0.05 0.25 -0.52 -0.55 8.43 7.66 2oylA1 GLY 199 HA2 0.02 0.11 0.28 -0.51 4.01 3.91 2oylA1 GLY 199 HA3 0.01 0.13 0.47 -0.51 4.01 4.10 2oylA1 LYS 200 H -0.01 -0.04 -0.31 -0.55 8.42 7.51 2oylA1 LYS 200 HA -0.16 0.22 0.57 -0.75 4.32 4.19 2oylA1 LYS 200 HB2 -0.13 -0.04 -0.05 -0.04 1.87 1.61 2oylA1 LYS 200 HB3 -0.38 0.01 0.04 -0.04 1.79 1.42 2oylA1 LYS 200 HG2 -0.07 0.06 -0.17 -0.04 1.46 1.24 2oylA1 LYS 200 HG3 -0.02 0.06 -0.20 -0.04 1.46 1.25 2oylA1 LYS 200 HD2 -0.08 -0.02 -0.02 -0.04 1.69 1.53 2oylA1 LYS 200 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 2oylA1 LYS 200 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.93 2oylA1 LYS 200 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.90 2oylA1 HIS 201 H 0.02 0.02 -0.09 -0.55 8.41 7.80 2oylA1 HIS 201 HA -0.03 0.20 0.89 -0.75 4.63 4.94 2oylA1 HIS 201 HB2 -0.03 0.17 0.14 -0.04 3.26 3.51 2oylA1 HIS 201 HB3 0.01 -0.08 0.15 -0.04 3.20 3.23 2oylA1 HIS 201 HD2 -0.15 -0.08 -0.11 -0.04 6.97 6.59 2oylA1 HIS 201 HE1 -1.10 0.00 -0.03 -0.04 7.75 6.58 2oylA1 PRO 202 HA 0.05 0.14 0.47 -0.51 4.44 4.59 2oylA1 PRO 202 HB2 0.05 0.03 -0.02 -0.04 2.28 2.30 2oylA1 PRO 202 HB3 0.03 0.07 0.08 -0.04 2.02 2.17 2oylA1 PRO 202 HG2 0.04 0.00 0.00 -0.04 2.03 2.03 2oylA1 PRO 202 HG3 0.01 0.10 0.00 -0.04 2.03 2.11 2oylA1 PRO 202 HD2 -0.03 0.23 -0.15 -0.04 3.68 3.68 2oylA1 PRO 202 HD3 -0.01 0.18 -0.22 -0.04 3.65 3.56 2oylA1 GLU 203 H 0.14 0.12 -0.38 -0.55 8.60 7.93 2oylA1 GLU 203 HA 0.17 0.09 0.39 -0.75 4.29 4.19 2oylA1 GLU 203 HB2 0.35 0.00 0.06 -0.04 2.09 2.45 2oylA1 GLU 203 HB3 0.18 0.03 0.05 -0.04 1.99 2.21 2oylA1 GLU 203 HG2 0.39 0.03 -0.29 -0.04 2.34 2.43 2oylA1 GLU 203 HG3 0.31 0.03 -0.05 -0.04 2.34 2.58 2oylA1 LEU 204 H 0.17 0.42 -0.26 -0.55 8.37 8.15 2oylA1 LEU 204 HA 0.46 0.02 0.26 -0.75 4.35 4.33 2oylA1 LEU 204 HB2 -0.04 0.25 0.24 -0.04 1.64 2.05 2oylA1 LEU 204 HB3 0.23 -0.02 0.08 -0.04 1.64 1.89 2oylA1 LEU 204 HG 0.25 -0.09 0.04 -0.04 1.64 1.80 2oylA1 LEU 204 HD13 0.17 0.04 -0.08 -0.04 0.93 1.02 2oylA1 LEU 204 HD23 0.39 -0.00 0.02 -0.04 0.89 1.25 2oylA1 VAL 205 H -0.15 0.29 -0.01 -0.55 8.24 7.82 2oylA1 VAL 205 HA -0.26 0.04 0.50 -0.75 4.13 3.66 2oylA1 VAL 205 HB -0.06 0.07 0.11 -0.04 2.12 2.20 2oylA1 VAL 205 HG13 0.06 -0.00 -0.08 -0.04 0.97 0.90 2oylA1 VAL 205 HG23 -0.41 0.07 0.08 -0.04 0.95 0.65 2oylA1 GLU 206 H 0.10 0.22 -0.30 -0.55 8.60 8.09 2oylA1 GLU 206 HA 0.10 0.04 0.44 -0.75 4.29 4.12 2oylA1 GLU 206 HB2 0.08 0.05 0.11 -0.04 2.09 2.29 2oylA1 GLU 206 HB3 0.12 0.10 0.12 -0.04 1.99 2.29 2oylA1 GLU 206 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.31 2oylA1 GLU 206 HG3 0.03 -0.03 -0.09 -0.04 2.34 2.21 2oylA1 HIS 207 H 0.41 0.63 -0.02 -0.55 8.41 8.88 2oylA1 HIS 207 HA 0.32 -0.01 0.48 -0.75 4.63 4.68 2oylA1 HIS 207 HB2 0.67 0.16 0.16 -0.04 3.26 4.22 2oylA1 HIS 207 HB3 0.95 -0.05 -0.05 -0.04 3.20 4.01 2oylA1 HIS 207 HD2 0.31 0.17 -0.07 -0.04 6.97 7.33 2oylA1 HIS 207 HE1 -0.16 -0.04 -0.08 -0.04 7.75 7.43 2oylA1 TYR 208 H 0.31 0.53 -0.18 -0.55 8.29 8.40 2oylA1 TYR 208 HA -0.69 -0.02 0.43 -0.75 4.56 3.52 2oylA1 TYR 208 HB2 -0.35 0.09 0.16 -0.04 3.06 2.91 2oylA1 TYR 208 HB3 -0.07 0.11 0.20 -0.04 2.98 3.18 2oylA1 TYR 208 HD2 -1.17 -0.00 -0.06 -0.04 7.15 5.87 2oylA1 TYR 208 HE2 -0.01 -0.00 -0.04 -0.04 6.85 6.77 2oylA1 ALA 209 H 0.20 0.69 -0.01 -0.55 8.40 8.73 2oylA1 ALA 209 HA 0.19 -0.00 0.44 -0.75 4.34 4.21 2oylA1 ALA 209 HB3 0.13 0.05 0.01 -0.04 1.41 1.55 2oylA1 LYS 210 H 0.13 0.51 -0.19 -0.55 8.42 8.32 2oylA1 LYS 210 HA 0.06 0.04 0.49 -0.75 4.32 4.15 2oylA1 LYS 210 HB2 0.18 0.06 0.12 -0.04 1.87 2.18 2oylA1 LYS 210 HB3 0.17 -0.05 0.05 -0.04 1.79 1.92 2oylA1 LYS 210 HG2 0.07 -0.02 0.01 -0.04 1.46 1.48 2oylA1 LYS 210 HG3 0.08 0.11 0.06 -0.04 1.46 1.66 2oylA1 LYS 210 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.60 2oylA1 LYS 210 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.67 2oylA1 LYS 210 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 2oylA1 LYS 210 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2oylA1 ALA 211 H 0.11 0.61 -0.17 -0.55 8.40 8.40 2oylA1 ALA 211 HA -0.15 0.00 0.54 -0.75 4.34 3.98 2oylA1 ALA 211 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 2oylA1 TRP 212 H -0.05 0.58 -0.10 -0.55 7.97 7.85 2oylA1 TRP 212 HA -0.21 -0.03 0.50 -0.75 4.62 4.13 2oylA1 TRP 212 HB2 -0.19 0.14 0.20 -0.04 3.23 3.34 2oylA1 TRP 212 HB3 -0.14 0.03 -0.03 -0.04 3.23 3.05 2oylA1 TRP 212 HD1 -0.42 0.01 -0.02 -0.04 7.22 6.75 2oylA1 TRP 212 HE1 0.00 0.48 0.15 -0.04 10.20 10.80 2oylA1 TRP 212 HE3 -0.39 -0.07 0.05 -0.04 7.59 7.14 2oylA1 TRP 212 HZ2 0.09 0.09 -0.19 -0.04 7.44 7.39 2oylA1 TRP 212 HZ3 -0.59 -0.01 -0.09 -0.04 7.13 6.40 2oylA1 TRP 212 HH2 0.13 0.10 -0.13 -0.04 7.19 7.25 2oylA1 ARG 213 H 0.07 0.49 -0.14 -0.55 8.46 8.34 2oylA1 ARG 213 HA 0.04 0.04 0.36 -0.75 4.34 4.03 2oylA1 ARG 213 HB2 0.04 0.02 -0.01 -0.04 1.90 1.90 2oylA1 ARG 213 HB3 -0.02 0.10 0.11 -0.04 1.80 1.95 2oylA1 ARG 213 HG2 -0.00 -0.07 -0.15 -0.04 1.67 1.41 2oylA1 ARG 213 HG3 0.02 0.13 -0.01 -0.04 1.67 1.77 2oylA1 ARG 213 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.18 2oylA1 ARG 213 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 2oylA1 ALA 214 H -0.24 0.50 -0.28 -0.55 8.40 7.83 2oylA1 ALA 214 HA -0.17 0.01 0.41 -0.75 4.34 3.84 2oylA1 ALA 214 HB3 -0.68 0.03 0.10 -0.04 1.41 0.82 2oylA1 VAL 215 H -0.12 0.48 -0.14 -0.55 8.24 7.91 2oylA1 VAL 215 HA 0.07 -0.03 0.45 -0.75 4.13 3.87 2oylA1 VAL 215 HB -0.08 0.16 0.13 -0.04 2.12 2.29 2oylA1 VAL 215 HG13 0.07 -0.02 -0.14 -0.04 0.97 0.84 2oylA1 VAL 215 HG23 -0.26 0.04 0.01 -0.04 0.95 0.69 2oylA1 ALA 216 H 0.05 0.71 -0.11 -0.55 8.40 8.49 2oylA1 ALA 216 HA 0.12 -0.03 0.30 -0.75 4.34 3.98 2oylA1 ALA 216 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 2oylA1 ASP 217 H 0.02 0.57 -0.25 -0.55 8.40 8.19 2oylA1 ASP 217 HA 0.03 0.07 0.41 -0.75 4.63 4.39 2oylA1 ASP 217 HB2 -0.01 0.14 0.12 -0.04 2.71 2.92 2oylA1 ASP 217 HB3 -0.02 0.04 0.09 -0.04 2.70 2.77 2oylA1 ARG 218 H -0.03 0.40 -0.22 -0.55 8.46 8.06 2oylA1 ARG 218 HA -0.17 0.03 0.56 -0.75 4.34 4.00 2oylA1 ARG 218 HB2 -0.18 -0.03 0.11 -0.04 1.90 1.75 2oylA1 ARG 218 HB3 -0.29 0.16 0.15 -0.04 1.80 1.78 2oylA1 ARG 218 HG2 -0.59 -0.07 -0.04 -0.04 1.67 0.93 2oylA1 ARG 218 HG3 -1.35 -0.00 -0.22 -0.04 1.67 0.05 2oylA1 ARG 218 HD2 -0.33 -0.04 -0.01 -0.04 3.22 2.79 2oylA1 ARG 218 HD3 -0.26 0.05 0.12 -0.04 3.22 3.09 2oylA1 PHE 219 H 0.18 0.41 -0.18 -0.55 8.34 8.20 2oylA1 PHE 219 HA 0.07 0.11 0.72 -0.75 4.62 4.76 2oylA1 PHE 219 HB2 0.27 0.10 0.02 -0.04 3.15 3.50 2oylA1 PHE 219 HB3 0.19 -0.04 0.10 -0.04 3.06 3.26 2oylA1 PHE 219 HD2 0.05 0.12 0.00 -0.04 7.28 7.41 2oylA1 PHE 219 HE2 -0.07 -0.05 -0.05 -0.04 7.38 7.17 2oylA1 PHE 219 HZ -0.13 -0.08 -0.16 -0.04 7.32 6.91 2oylA1 ALA 220 H 0.13 0.39 -0.21 -0.55 8.40 8.17 2oylA1 ALA 220 HA 0.19 -0.02 0.33 -0.75 4.34 4.09 2oylA1 ALA 220 HB3 0.09 0.01 0.15 -0.04 1.41 1.62 2oylA1 ASP 221 H 0.06 0.15 -0.31 -0.55 8.40 7.76 2oylA1 ASP 221 HA 0.06 0.21 0.77 -0.75 4.63 4.91 2oylA1 ASP 221 HB2 0.02 0.02 0.05 -0.04 2.71 2.76 2oylA1 ASP 221 HB3 0.03 -0.04 0.17 -0.04 2.70 2.81 2oylA1 ASN 222 H 0.14 0.58 -0.41 -0.55 8.53 8.29 2oylA1 ASN 222 HA 0.09 0.05 0.76 -0.75 4.76 4.90 2oylA1 ASN 222 HB2 0.23 0.03 0.11 -0.04 2.88 3.20 2oylA1 ASN 222 HB3 0.27 0.08 0.21 -0.04 2.79 3.31 2oylA1 ASN 222 HD21 0.16 -0.01 -0.04 -0.04 7.03 7.10 2oylA1 ASN 222 HD22 0.22 0.06 0.00 -0.04 7.74 7.98 2oylA1 ASP 223 H 0.07 0.17 0.18 -0.55 8.40 8.27 2oylA1 ASP 223 HA 0.07 0.14 0.27 -0.75 4.63 4.36 2oylA1 ASP 223 HB2 0.06 -0.04 0.06 -0.04 2.71 2.76 2oylA1 ASP 223 HB3 0.06 0.02 0.05 -0.04 2.70 2.79 2oylA1 ALA 224 H 0.09 -0.05 -0.34 -0.55 8.40 7.56 2oylA1 ALA 224 HA 0.09 0.26 0.70 -0.75 4.34 4.64 2oylA1 ALA 224 HB3 0.10 -0.01 -0.00 -0.04 1.41 1.45 2oylA1 VAL 225 H 0.09 0.32 -0.17 -0.55 8.24 7.93 2oylA1 VAL 225 HA 0.02 0.04 0.74 -0.75 4.13 4.18 2oylA1 VAL 225 HB 0.11 0.21 0.15 -0.04 2.12 2.55 2oylA1 VAL 225 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 2oylA1 VAL 225 HG23 -0.03 -0.05 -0.04 -0.04 0.95 0.79 2oylA1 VAL 226 H 0.06 0.44 0.37 -0.55 8.24 8.56 2oylA1 VAL 226 HA 0.11 0.00 0.94 -0.75 4.13 4.42 2oylA1 VAL 226 HB 0.08 0.00 -0.06 -0.04 2.12 2.11 2oylA1 VAL 226 HG13 0.05 0.00 0.01 -0.04 0.97 0.99 2oylA1 VAL 226 HG23 0.09 -0.01 -0.19 -0.04 0.95 0.80 2oylA1 ALA 227 H -0.02 0.31 0.30 -0.55 8.40 8.44 2oylA1 ALA 227 HA -0.01 0.40 0.91 -0.75 4.34 4.88 2oylA1 ALA 227 HB3 0.13 -0.00 -0.20 -0.04 1.41 1.30 2oylA1 TYR 228 H -0.01 0.77 0.27 -0.55 8.29 8.76 2oylA1 TYR 228 HA 0.14 0.15 0.89 -0.75 4.56 4.99 2oylA1 TYR 228 HB2 -0.39 0.00 0.17 -0.04 3.06 2.80 2oylA1 TYR 228 HB3 -1.12 -0.01 -0.04 -0.04 2.98 1.77 2oylA1 TYR 228 HD2 0.08 0.02 -0.06 -0.04 7.15 7.15 2oylA1 TYR 228 HE2 0.12 0.00 -0.13 -0.04 6.85 6.80 2oylA1 ASP 229 H 0.34 0.74 0.09 -0.55 8.40 9.02 2oylA1 ASP 229 HA 0.12 0.21 0.73 -0.75 4.63 4.93 2oylA1 ASP 229 HB2 0.22 0.00 -0.16 -0.04 2.71 2.74 2oylA1 ASP 229 HB3 0.30 -0.07 0.01 -0.04 2.70 2.89 2oylA1 LEU 230 H 0.03 0.63 0.26 -0.55 8.37 8.75 2oylA1 LEU 230 HA 0.07 0.00 0.01 -0.75 4.35 3.68 2oylA1 LEU 230 HB2 0.15 -0.01 0.13 -0.04 1.64 1.87 2oylA1 LEU 230 HB3 0.26 -0.04 -0.01 -0.04 1.64 1.81 2oylA1 LEU 230 HG -0.22 0.17 0.04 -0.04 1.64 1.59 2oylA1 LEU 230 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.79 2oylA1 LEU 230 HD23 -1.02 -0.02 -0.12 -0.04 0.89 -0.32 2oylA1 MET 231 H 0.34 0.14 -0.14 -0.55 8.47 8.26 2oylA1 MET 231 HA 0.41 0.27 0.61 -0.75 4.52 5.06 2oylA1 MET 231 HB2 0.44 0.08 -0.11 -0.04 2.15 2.51 2oylA1 MET 231 HB3 0.45 -0.08 -0.03 -0.04 2.03 2.32 2oylA1 MET 231 HG2 0.27 0.08 -0.52 -0.04 2.63 2.43 2oylA1 MET 231 HG3 0.21 0.03 -0.03 -0.04 2.56 2.73 2oylA1 MET 231 HE3 -0.57 0.01 -0.03 -0.04 2.10 1.46 2oylA1 ASN 232 H 0.18 0.44 0.08 -0.55 8.53 8.69 2oylA1 ASN 232 HA 0.15 0.05 0.54 -0.75 4.76 4.74 2oylA1 ASN 232 HB2 -0.12 -0.00 -0.01 -0.04 2.88 2.72 2oylA1 ASN 232 HB3 -0.28 -0.19 0.20 -0.04 2.79 2.49 2oylA1 ASN 232 HD21 -0.14 -0.09 -0.07 -0.04 7.03 6.69 2oylA1 ASN 232 HD22 -0.40 0.51 0.05 -0.04 7.74 7.86 2oylA1 GLU 233 H 0.01 0.14 0.13 -0.55 8.60 8.34 2oylA1 GLU 233 HA 0.03 0.08 0.35 -0.75 4.29 4.00 2oylA1 GLU 233 HB2 0.12 0.06 -0.14 -0.04 2.09 2.10 2oylA1 GLU 233 HB3 0.08 -0.10 0.08 -0.04 1.99 2.01 2oylA1 GLU 233 HG2 -0.04 0.07 0.06 -0.04 2.34 2.39 2oylA1 GLU 233 HG3 0.19 -0.00 -0.04 -0.04 2.34 2.44 2oylA1 PRO 234 HA 0.44 0.06 0.38 -0.51 4.44 4.80 2oylA1 PRO 234 HB2 0.26 -0.14 -0.10 -0.04 2.28 2.26 2oylA1 PRO 234 HB3 0.38 0.03 -0.04 -0.04 2.02 2.35 2oylA1 PRO 234 HG2 0.23 0.16 -0.23 -0.04 2.03 2.14 2oylA1 PRO 234 HG3 0.32 0.06 -0.09 -0.04 2.03 2.28 2oylA1 PRO 234 HD2 0.12 0.24 0.08 -0.04 3.68 4.09 2oylA1 PRO 234 HD3 0.19 0.29 -0.27 -0.04 3.65 3.81 2oylA1 PHE 235 H 0.42 0.26 0.23 -0.55 8.34 8.69 2oylA1 PHE 235 HA -0.27 0.04 0.90 -0.75 4.62 4.55 2oylA1 PHE 235 HB2 -0.53 0.11 0.06 -0.04 3.15 2.74 2oylA1 PHE 235 HB3 -1.03 0.01 0.18 -0.04 3.06 2.18 2oylA1 PHE 235 HD2 -0.97 0.00 0.03 -0.04 7.28 6.30 2oylA1 PHE 235 HE2 -0.13 0.06 0.01 -0.04 7.38 7.27 2oylA1 PHE 235 HZ -0.07 0.07 -0.12 -0.04 7.32 7.16 2oylA1 GLY 236 H -1.26 0.16 0.16 -0.55 8.43 6.94 2oylA1 GLY 236 HA2 -1.86 0.11 0.32 -0.51 4.01 2.07 2oylA1 GLY 236 HA3 -2.10 0.18 0.33 -0.51 4.01 1.91 2oylA1 GLY 237 H -1.73 0.02 -0.25 -0.55 8.43 5.92 2oylA1 GLY 237 HA2 -0.15 0.09 0.33 -0.51 4.01 3.77 2oylA1 GLY 237 HA3 -0.01 0.06 0.52 -0.51 4.01 4.07 2oylA1 SER 238 H -0.03 0.15 0.23 -0.55 8.46 8.26 2oylA1 SER 238 HA -0.07 0.00 0.38 -0.75 4.49 4.04 2oylA1 SER 238 HB2 -0.00 0.00 0.06 -0.04 3.95 3.96 2oylA1 SER 238 HB3 -0.02 0.00 0.10 -0.04 3.93 3.98 2oylA1 LEU 239 H -0.24 0.48 -0.34 -0.55 8.37 7.73 2oylA1 LEU 239 HA -0.10 0.15 0.81 -0.75 4.35 4.45 2oylA1 LEU 239 HB2 -0.29 0.08 0.10 -0.04 1.64 1.49 2oylA1 LEU 239 HB3 -0.06 -0.06 -0.17 -0.04 1.64 1.30 2oylA1 LEU 239 HG -0.04 -0.06 -0.04 -0.04 1.64 1.45 2oylA1 LEU 239 HD13 0.00 0.04 -0.00 -0.04 0.93 0.93 2oylA1 LEU 239 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.78 2oylA1 GLN 240 H -0.09 0.29 0.10 -0.55 8.47 8.22 2oylA1 GLN 240 HA -0.16 0.08 0.78 -0.75 4.36 4.30 2oylA1 GLN 240 HB2 -0.09 0.03 -0.04 -0.04 2.15 2.01 2oylA1 GLN 240 HB3 -0.09 -0.02 0.01 -0.04 2.02 1.88 2oylA1 GLN 240 HG2 -0.24 0.06 -0.70 -0.04 2.40 1.47 2oylA1 GLN 240 HG3 -0.14 0.01 -0.13 -0.04 2.39 2.08 2oylA1 GLN 240 HE21 -1.37 -0.27 0.06 -0.04 6.97 5.35 2oylA1 GLN 240 HE22 -0.67 0.59 -0.07 -0.04 7.69 7.50 2oylA1 GLY 241 H 0.02 0.14 0.15 -0.55 8.43 8.19 2oylA1 GLY 241 HA2 0.00 0.12 0.35 -0.51 4.01 3.97 2oylA1 GLY 241 HA3 -0.01 0.21 0.58 -0.51 4.01 4.27 2oylA1 PRO 242 HA -0.05 -0.01 0.43 -0.51 4.44 4.29 2oylA1 PRO 242 HB2 -0.03 0.05 0.05 -0.04 2.28 2.32 2oylA1 PRO 242 HB3 -0.03 0.14 0.10 -0.04 2.02 2.19 2oylA1 PRO 242 HG2 -0.02 0.11 0.08 -0.04 2.03 2.16 2oylA1 PRO 242 HG3 -0.02 0.06 0.08 -0.04 2.03 2.10 2oylA1 PRO 242 HD2 -0.02 0.18 0.24 -0.04 3.68 4.05 2oylA1 PRO 242 HD3 -0.01 0.14 0.20 -0.04 3.65 3.94 2oylA1 ALA 243 H -0.02 0.21 -0.24 -0.55 8.40 7.80 2oylA1 ALA 243 HA -0.03 0.11 0.37 -0.75 4.34 4.04 2oylA1 ALA 243 HB3 -0.02 0.03 0.02 -0.04 1.41 1.39 2oylA1 PHE 244 H 0.04 0.30 -0.55 -0.55 8.34 7.58 2oylA1 PHE 244 HA -0.27 0.16 0.64 -0.75 4.62 4.40 2oylA1 PHE 244 HB2 -0.27 -0.01 -0.41 -0.04 3.15 2.42 2oylA1 PHE 244 HB3 -0.23 0.04 -0.08 -0.04 3.06 2.75 2oylA1 PHE 244 HD2 -0.47 -0.02 -0.00 -0.04 7.28 6.75 2oylA1 PHE 244 HE2 -1.57 0.05 -0.24 -0.04 7.38 5.59 2oylA1 PHE 244 HZ -0.43 0.02 -0.31 -0.04 7.32 6.56 2oylA1 GLU 245 H -0.16 0.49 -0.00 -0.55 8.60 8.37 2oylA1 GLU 245 HA -0.73 0.03 0.17 -0.75 4.29 2.99 2oylA1 GLU 245 HB2 -0.13 0.00 -0.16 -0.04 2.09 1.76 2oylA1 GLU 245 HB3 -0.16 0.03 -0.17 -0.04 1.99 1.65 2oylA1 GLU 245 HG2 -0.25 0.00 0.02 -0.04 2.34 2.07 2oylA1 GLU 245 HG3 -0.10 0.08 -0.00 -0.04 2.34 2.27 2oylA1 ALA 246 H -0.14 0.54 -0.08 -0.55 8.40 8.18 2oylA1 ALA 246 HA -0.10 0.05 0.67 -0.75 4.34 4.21 2oylA1 ALA 246 HB3 -0.06 0.08 0.09 -0.04 1.41 1.47 2oylA1 GLY 247 H -0.18 0.08 -0.78 -0.55 8.43 7.01 2oylA1 GLY 247 HA2 -0.06 0.14 0.72 -0.51 4.01 4.30 2oylA1 GLY 247 HA3 -0.08 0.20 0.39 -0.51 4.01 4.01 2oylA1 PRO 248 HA 0.01 0.06 0.36 -0.51 4.44 4.36 2oylA1 PRO 248 HB2 0.17 -0.01 0.05 -0.04 2.28 2.46 2oylA1 PRO 248 HB3 0.15 0.15 0.16 -0.04 2.02 2.44 2oylA1 PRO 248 HG2 -0.15 -0.03 0.14 -0.04 2.03 1.95 2oylA1 PRO 248 HG3 0.03 0.03 0.12 -0.04 2.03 2.18 2oylA1 PRO 248 HD2 -0.10 0.22 0.40 -0.04 3.68 4.16 2oylA1 PRO 248 HD3 -0.02 0.12 0.25 -0.04 3.65 3.96 2oylA1 LEU 249 H -0.65 0.49 -0.18 -0.55 8.37 7.48 2oylA1 LEU 249 HA -0.61 0.03 0.39 -0.75 4.35 3.41 2oylA1 LEU 249 HB2 -1.89 -0.07 -0.08 -0.04 1.64 -0.45 2oylA1 LEU 249 HB3 -0.84 0.09 0.11 -0.04 1.64 0.97 2oylA1 LEU 249 HG -0.62 0.08 -0.19 -0.04 1.64 0.87 2oylA1 LEU 249 HD13 -0.51 -0.01 -0.03 -0.04 0.93 0.34 2oylA1 LEU 249 HD23 -0.43 0.01 -0.10 -0.04 0.89 0.32 2oylA1 ALA 250 H -0.29 0.36 -0.14 -0.55 8.40 7.79 2oylA1 ALA 250 HA 0.04 0.01 0.41 -0.75 4.34 4.05 2oylA1 ALA 250 HB3 -0.05 0.07 0.04 -0.04 1.41 1.43 2oylA1 ALA 251 H -0.07 0.50 -0.30 -0.55 8.40 7.99 2oylA1 ALA 251 HA 0.03 0.02 0.41 -0.75 4.34 4.04 2oylA1 ALA 251 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 2oylA1 MET 252 H 0.05 0.64 -0.12 -0.55 8.47 8.49 2oylA1 MET 252 HA 0.13 -0.02 0.52 -0.75 4.52 4.40 2oylA1 MET 252 HB2 0.36 0.03 0.16 -0.04 2.15 2.65 2oylA1 MET 252 HB3 0.20 0.12 0.20 -0.04 2.03 2.51 2oylA1 MET 252 HG2 0.21 -0.07 0.06 -0.04 2.63 2.79 2oylA1 MET 252 HG3 0.17 -0.03 0.01 -0.04 2.56 2.67 2oylA1 MET 252 HE3 0.20 0.00 -0.07 -0.04 2.10 2.19 2oylA1 TYR 253 H -0.01 0.64 -0.03 -0.55 8.29 8.33 2oylA1 TYR 253 HA 0.08 -0.03 0.41 -0.75 4.56 4.27 2oylA1 TYR 253 HB2 0.02 0.16 0.16 -0.04 3.06 3.35 2oylA1 TYR 253 HB3 0.02 -0.02 -0.02 -0.04 2.98 2.93 2oylA1 TYR 253 HD2 0.06 -0.00 -0.05 -0.04 7.15 7.11 2oylA1 TYR 253 HE2 0.10 0.04 -0.04 -0.04 6.85 6.91 2oylA1 GLN 254 H 0.13 0.55 -0.22 -0.55 8.47 8.39 2oylA1 GLN 254 HA 0.06 0.06 0.53 -0.75 4.36 4.26 2oylA1 GLN 254 HB2 0.05 0.09 0.14 -0.04 2.15 2.39 2oylA1 GLN 254 HB3 0.05 0.08 0.14 -0.04 2.02 2.25 2oylA1 GLN 254 HG2 0.02 -0.02 0.02 -0.04 2.40 2.39 2oylA1 GLN 254 HG3 0.03 -0.03 -0.08 -0.04 2.39 2.27 2oylA1 GLN 254 HE21 0.01 0.55 0.19 -0.04 6.97 7.67 2oylA1 GLN 254 HE22 0.02 -0.11 0.12 -0.04 7.69 7.68 2oylA1 ARG 255 H 0.09 0.56 -0.03 -0.55 8.46 8.52 2oylA1 ARG 255 HA 0.06 0.02 0.44 -0.75 4.34 4.10 2oylA1 ARG 255 HB2 0.07 0.06 0.15 -0.04 1.90 2.14 2oylA1 ARG 255 HB3 0.11 0.08 0.17 -0.04 1.80 2.11 2oylA1 ARG 255 HG2 0.08 -0.04 -0.10 -0.04 1.67 1.58 2oylA1 ARG 255 HG3 0.06 -0.02 0.05 -0.04 1.67 1.72 2oylA1 ARG 255 HD2 0.09 0.01 -0.16 -0.04 3.22 3.12 2oylA1 ARG 255 HD3 0.07 -0.06 -0.06 -0.04 3.22 3.13 2oylA1 THR 256 H 0.13 0.63 -0.14 -0.55 8.28 8.35 2oylA1 THR 256 HA 0.10 -0.03 0.47 -0.75 4.39 4.18 2oylA1 THR 256 HB 0.14 0.08 0.11 -0.04 4.32 4.61 2oylA1 THR 256 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.09 2oylA1 THR 257 H 0.05 0.65 -0.04 -0.55 8.28 8.39 2oylA1 THR 257 HA -0.05 -0.00 0.51 -0.75 4.39 4.09 2oylA1 THR 257 HB 0.01 0.09 0.23 -0.04 4.32 4.62 2oylA1 THR 257 HG23 -0.03 0.00 -0.03 -0.04 1.22 1.12 2oylA1 ASP 258 H 0.03 0.63 -0.13 -0.55 8.40 8.38 2oylA1 ASP 258 HA 0.01 0.01 0.38 -0.75 4.63 4.27 2oylA1 ASP 258 HB2 0.03 0.10 0.18 -0.04 2.71 2.99 2oylA1 ASP 258 HB3 0.02 -0.08 0.00 -0.04 2.70 2.60 2oylA1 ALA 259 H 0.04 0.46 -0.22 -0.55 8.40 8.14 2oylA1 ALA 259 HA 0.03 -0.00 0.39 -0.75 4.34 4.01 2oylA1 ALA 259 HB3 0.06 0.00 0.05 -0.04 1.41 1.48 2oylA1 ILE 260 H 0.01 0.71 -0.02 -0.55 8.25 8.41 2oylA1 ILE 260 HA 0.03 -0.06 0.43 -0.75 4.18 3.83 2oylA1 ILE 260 HB -0.03 0.15 0.19 -0.04 1.89 2.16 2oylA1 ILE 260 HG12 -0.05 -0.05 -0.14 -0.04 1.49 1.22 2oylA1 ILE 260 HG13 -0.03 0.09 -0.00 -0.04 1.21 1.22 2oylA1 ILE 260 HG23 0.10 0.00 -0.12 -0.04 0.93 0.87 2oylA1 ILE 260 HD13 -0.54 -0.03 -0.09 -0.04 0.88 0.18 2oylA1 ARG 261 H 0.01 0.55 -0.31 -0.55 8.46 8.16 2oylA1 ARG 261 HA 0.01 0.20 0.39 -0.75 4.34 4.19 2oylA1 ARG 261 HB2 -0.00 0.11 0.09 -0.04 1.90 2.06 2oylA1 ARG 261 HB3 -0.01 -0.11 0.05 -0.04 1.80 1.69 2oylA1 ARG 261 HG2 -0.01 0.07 0.05 -0.04 1.67 1.74 2oylA1 ARG 261 HG3 -0.03 -0.11 0.01 -0.04 1.67 1.50 2oylA1 ARG 261 HD2 -0.04 -0.13 0.05 -0.04 3.22 3.06 2oylA1 ARG 261 HD3 -0.02 0.26 0.13 -0.04 3.22 3.56 2oylA1 GLN 262 H 0.02 0.43 -0.47 -0.55 8.47 7.91 2oylA1 GLN 262 HA 0.01 0.04 0.67 -0.75 4.36 4.34 2oylA1 GLN 262 HB2 0.02 0.18 0.12 -0.04 2.15 2.43 2oylA1 GLN 262 HB3 0.02 -0.11 0.06 -0.04 2.02 1.95 2oylA1 GLN 262 HG2 0.02 -0.07 0.03 -0.04 2.40 2.34 2oylA1 GLN 262 HG3 0.02 0.24 0.10 -0.04 2.39 2.71 2oylA1 GLN 262 HE21 0.03 -0.07 0.00 -0.04 6.97 6.89 2oylA1 GLN 262 HE22 0.02 -0.00 0.01 -0.04 7.69 7.68 2oylA1 VAL 263 H 0.03 0.40 -0.18 -0.55 8.24 7.95 2oylA1 VAL 263 HA 0.03 0.16 0.90 -0.75 4.13 4.47 2oylA1 VAL 263 HB 0.03 -0.05 0.07 -0.04 2.12 2.13 2oylA1 VAL 263 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.75 2oylA1 VAL 263 HG23 0.04 0.06 -0.10 -0.04 0.95 0.91 2oylA1 ASP 264 H 0.05 0.41 0.10 -0.55 8.40 8.41 2oylA1 ASP 264 HA 0.06 0.06 0.78 -0.75 4.63 4.79 2oylA1 ASP 264 HB2 0.17 0.13 -0.17 -0.04 2.71 2.80 2oylA1 ASP 264 HB3 0.18 0.06 0.06 -0.04 2.70 2.97 2oylA1 GLN 265 H 0.01 0.13 0.10 -0.55 8.47 8.17 2oylA1 GLN 265 HA -0.03 0.00 0.62 -0.75 4.36 4.20 2oylA1 GLN 265 HB2 -0.02 0.00 0.07 -0.04 2.15 2.16 2oylA1 GLN 265 HB3 -0.04 0.00 0.08 -0.04 2.02 2.02 2oylA1 GLN 265 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.29 2oylA1 GLN 265 HG3 -0.01 0.00 -0.09 -0.04 2.39 2.25 2oylA1 GLN 265 HE21 0.02 0.03 -0.50 -0.04 6.97 6.48 2oylA1 GLN 265 HE22 0.01 0.00 -0.42 -0.04 7.69 7.24 2oylA1 ASP 266 H -0.02 -0.00 -0.03 -0.55 8.40 7.81 2oylA1 ASP 266 HA -0.19 0.28 0.71 -0.75 4.63 4.67 2oylA1 ASP 266 HB2 -0.01 0.03 0.02 -0.04 2.71 2.71 2oylA1 ASP 266 HB3 -0.06 0.05 0.02 -0.04 2.70 2.68 2oylA1 THR 267 H -0.03 -0.07 -0.12 -0.55 8.28 7.52 2oylA1 THR 267 HA 0.00 0.13 0.44 -0.75 4.39 4.21 2oylA1 THR 267 HB -0.17 -0.03 -0.12 -0.04 4.32 3.95 2oylA1 THR 267 HG23 -0.86 0.01 -0.47 -0.04 1.22 -0.14 2oylA1 TRP 268 H 0.36 0.53 0.27 -0.55 7.97 8.58 2oylA1 TRP 268 HA -0.05 0.25 0.60 -0.75 4.62 4.67 2oylA1 TRP 268 HB2 -0.05 0.15 0.21 -0.04 3.23 3.50 2oylA1 TRP 268 HB3 -0.04 -0.11 -0.19 -0.04 3.23 2.85 2oylA1 TRP 268 HD1 -0.02 -0.04 -0.65 -0.04 7.22 6.47 2oylA1 TRP 268 HE1 -0.01 0.10 -0.05 -0.04 10.20 10.20 2oylA1 TRP 268 HE3 -0.03 0.09 0.19 -0.04 7.59 7.80 2oylA1 TRP 268 HZ2 0.01 0.09 0.09 -0.04 7.44 7.59 2oylA1 TRP 268 HZ3 -0.00 0.12 0.13 -0.04 7.13 7.34 2oylA1 TRP 268 HH2 0.01 0.02 0.12 -0.04 7.19 7.29 2oylA1 VAL 269 H -0.00 0.67 0.37 -0.55 8.24 8.73 2oylA1 VAL 269 HA -0.01 0.08 0.93 -0.75 4.13 4.38 2oylA1 VAL 269 HB -0.05 0.04 0.25 -0.04 2.12 2.32 2oylA1 VAL 269 HG13 -0.13 -0.03 -0.10 -0.04 0.97 0.67 2oylA1 VAL 269 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.90 2oylA1 CYS 270 H -0.02 0.81 0.35 -0.55 8.50 9.09 2oylA1 CYS 270 HA 0.04 0.29 0.83 -0.75 4.58 4.99 2oylA1 CYS 270 HB2 0.09 -0.07 -0.11 -0.04 2.97 2.84 2oylA1 CYS 270 HB3 0.07 0.01 -0.24 -0.04 2.97 2.77 2oylA1 VAL 271 H -0.03 0.72 0.39 -0.55 8.24 8.78 2oylA1 VAL 271 HA -0.43 0.04 0.97 -0.75 4.13 3.95 2oylA1 VAL 271 HB -0.83 0.01 0.01 -0.04 2.12 1.26 2oylA1 VAL 271 HG13 -0.58 0.01 -0.16 -0.04 0.97 0.20 2oylA1 VAL 271 HG23 -0.03 0.05 0.01 -0.04 0.95 0.94 2oylA1 ALA 272 H 0.05 0.15 0.18 -0.55 8.40 8.23 2oylA1 ALA 272 HA -0.01 0.12 0.72 -0.75 4.34 4.41 2oylA1 ALA 272 HB3 0.06 0.03 0.04 -0.04 1.41 1.50 2oylA1 PRO 273 HA 0.13 0.04 0.59 -0.51 4.44 4.69 2oylA1 PRO 273 HB2 0.10 0.05 0.10 -0.04 2.28 2.49 2oylA1 PRO 273 HB3 0.23 -0.00 0.09 -0.04 2.02 2.30 2oylA1 PRO 273 HG2 0.06 0.08 -0.11 -0.04 2.03 2.01 2oylA1 PRO 273 HG3 0.08 0.08 0.03 -0.04 2.03 2.18 2oylA1 PRO 273 HD2 -0.07 0.07 0.11 -0.04 3.68 3.75 2oylA1 PRO 273 HD3 -0.18 0.18 0.09 -0.04 3.65 3.69 2oylA1 GLN 274 H 0.03 -0.03 0.12 -0.55 8.47 8.04 2oylA1 GLN 274 HA 0.15 0.25 0.60 -0.75 4.36 4.61 2oylA1 GLN 274 HB2 0.20 0.04 0.13 -0.04 2.15 2.47 2oylA1 GLN 274 HB3 0.15 -0.06 0.10 -0.04 2.02 2.17 2oylA1 GLN 274 HG2 0.06 -0.06 0.07 -0.04 2.40 2.42 2oylA1 GLN 274 HG3 0.07 0.12 -0.31 -0.04 2.39 2.23 2oylA1 GLN 274 HE21 -0.02 -0.11 0.07 -0.04 6.97 6.87 2oylA1 GLN 274 HE22 0.02 0.59 0.08 -0.04 7.69 8.34 2oylA1 ALA 275 H 0.09 0.37 0.15 -0.55 8.40 8.46 2oylA1 ALA 275 HA 0.07 0.14 0.39 -0.75 4.34 4.17 2oylA1 ALA 275 HB3 0.04 -0.00 0.05 -0.04 1.41 1.46 2oylA1 ILE 276 H 0.03 0.10 0.06 -0.55 8.25 7.89 2oylA1 ILE 276 HA 0.01 0.06 0.41 -0.75 4.18 3.91 2oylA1 ILE 276 HB -0.03 0.03 0.11 -0.04 1.89 1.96 2oylA1 ILE 276 HG12 0.01 0.03 -0.01 -0.04 1.49 1.48 2oylA1 ILE 276 HG13 0.00 0.03 -0.12 -0.04 1.21 1.08 2oylA1 ILE 276 HG23 0.02 0.00 0.06 -0.04 0.93 0.97 2oylA1 ILE 276 HD13 -0.03 -0.01 0.03 -0.04 0.88 0.83 2oylA1 GLY 277 H 0.04 0.15 0.13 -0.55 8.43 8.20 2oylA1 GLY 277 HA2 0.04 0.03 0.38 -0.51 4.01 3.95 2oylA1 GLY 277 HA3 0.04 0.16 0.59 -0.51 4.01 4.29 2oylA1 VAL 278 H 0.07 0.38 -0.60 -0.55 8.24 7.55 2oylA1 VAL 278 HA 0.11 0.27 0.38 -0.75 4.13 4.13 2oylA1 VAL 278 HB 0.10 0.24 0.08 -0.04 2.12 2.50 2oylA1 VAL 278 HG13 0.11 0.02 -0.04 -0.04 0.97 1.03 2oylA1 VAL 278 HG23 0.06 -0.01 -0.13 -0.04 0.95 0.83 2oylA1 ASN 279 H 0.14 0.64 -0.01 -0.55 8.53 8.75 2oylA1 ASN 279 HA 0.27 0.26 0.42 -0.75 4.76 4.95 2oylA1 ASN 279 HB2 0.15 -0.01 0.03 -0.04 2.88 3.01 2oylA1 ASN 279 HB3 0.26 -0.01 -0.11 -0.04 2.79 2.89 2oylA1 ASN 279 HD21 0.28 -0.03 -0.06 -0.04 7.03 7.17 2oylA1 ASN 279 HD22 0.17 -0.00 -0.10 -0.04 7.74 7.77 2oylA1 GLN 280 H 0.13 0.13 -0.62 -0.55 8.47 7.57 2oylA1 GLN 280 HA 0.11 0.14 0.51 -0.75 4.36 4.38 2oylA1 GLN 280 HB2 0.07 0.04 0.08 -0.04 2.15 2.30 2oylA1 GLN 280 HB3 0.07 -0.06 0.17 -0.04 2.02 2.16 2oylA1 GLN 280 HG2 0.04 -0.05 0.04 -0.04 2.40 2.39 2oylA1 GLN 280 HG3 0.08 0.30 -0.03 -0.04 2.39 2.70 2oylA1 GLN 280 HE21 0.03 -0.06 -0.06 -0.04 6.97 6.84 2oylA1 GLN 280 HE22 0.05 0.14 -0.07 -0.04 7.69 7.77 2oylA1 GLY 281 H 0.21 0.42 -0.22 -0.55 8.43 8.30 2oylA1 GLY 281 HA2 0.27 0.05 0.21 -0.51 4.01 4.03 2oylA1 GLY 281 HA3 0.15 0.09 0.67 -0.51 4.01 4.41 2oylA1 LEU 282 H 0.10 0.35 0.04 -0.55 8.37 8.31 2oylA1 LEU 282 HA 0.04 0.14 0.69 -0.75 4.35 4.46 2oylA1 LEU 282 HB2 0.05 -0.10 -0.31 -0.04 1.64 1.24 2oylA1 LEU 282 HB3 0.03 0.08 -0.04 -0.04 1.64 1.67 2oylA1 LEU 282 HG 0.03 0.03 -0.01 -0.04 1.64 1.65 2oylA1 LEU 282 HD13 0.05 -0.00 -0.14 -0.04 0.93 0.79 2oylA1 LEU 282 HD23 0.02 -0.04 -0.01 -0.04 0.89 0.82 2oylA1 PRO 283 HA 0.01 0.09 0.52 -0.51 4.44 4.55 2oylA1 PRO 283 HB2 -0.02 0.08 -0.04 -0.04 2.28 2.25 2oylA1 PRO 283 HB3 -0.04 0.06 0.11 -0.04 2.02 2.10 2oylA1 PRO 283 HG2 -0.01 -0.04 0.03 -0.04 2.03 1.97 2oylA1 PRO 283 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 2oylA1 PRO 283 HD2 0.01 0.02 0.20 -0.04 3.68 3.86 2oylA1 PRO 283 HD3 -0.00 0.20 0.18 -0.04 3.65 3.99 2oylA1 SER 284 H 0.04 0.21 0.19 -0.55 8.46 8.35 2oylA1 SER 284 HA 0.03 0.07 0.85 -0.75 4.49 4.68 2oylA1 SER 284 HB2 0.10 0.10 0.09 -0.04 3.95 4.20 2oylA1 SER 284 HB3 0.05 0.11 0.13 -0.04 3.93 4.19 2oylA1 GLY 285 H -0.01 0.05 0.06 -0.55 8.43 7.98 2oylA1 GLY 285 HA2 -0.01 0.28 0.75 -0.51 4.01 4.53 2oylA1 GLY 285 HA3 -0.03 -0.10 0.32 -0.51 4.01 3.69 2oylA1 LEU 286 H -0.03 -0.03 -0.27 -0.55 8.37 7.50 2oylA1 LEU 286 HA -0.07 0.04 0.24 -0.75 4.35 3.80 2oylA1 LEU 286 HB2 0.02 -0.16 0.02 -0.04 1.64 1.48 2oylA1 LEU 286 HB3 -0.06 0.04 -0.07 -0.04 1.64 1.51 2oylA1 LEU 286 HG -0.00 0.26 -0.19 -0.04 1.64 1.66 2oylA1 LEU 286 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.98 2oylA1 LEU 286 HD23 0.11 0.00 -0.28 -0.04 0.89 0.68 2oylA1 THR 287 H -0.04 0.13 0.11 -0.55 8.28 7.93 2oylA1 THR 287 HA -0.07 0.17 0.71 -0.75 4.39 4.45 2oylA1 THR 287 HB -0.04 0.01 0.09 -0.04 4.32 4.33 2oylA1 THR 287 HG23 -0.04 0.03 -0.03 -0.04 1.22 1.13 2oylA1 LYS 288 H -0.05 0.09 0.08 -0.55 8.42 7.98 2oylA1 LYS 288 HA -0.06 0.04 0.24 -0.75 4.32 3.79 2oylA1 LYS 288 HB2 -0.06 0.23 0.12 -0.04 1.87 2.12 2oylA1 LYS 288 HB3 -0.04 -0.12 0.07 -0.04 1.79 1.66 2oylA1 LYS 288 HG2 -0.03 -0.05 -0.37 -0.04 1.46 0.96 2oylA1 LYS 288 HG3 -0.05 0.15 0.02 -0.04 1.46 1.54 2oylA1 LYS 288 HD2 -0.05 0.12 -0.06 -0.04 1.69 1.66 2oylA1 LYS 288 HD3 -0.04 -0.13 -0.06 -0.04 1.68 1.42 2oylA1 LYS 288 HE2 -0.03 -0.09 -0.06 -0.04 2.99 2.77 2oylA1 LYS 288 HE3 -0.04 0.21 -0.05 -0.04 2.99 3.08 2oylA1 ILE 289 H -0.03 0.20 0.19 -0.55 8.25 8.06 2oylA1 ILE 289 HA 0.01 0.09 0.81 -0.75 4.18 4.33 2oylA1 ILE 289 HB -0.02 0.01 0.07 -0.04 1.89 1.90 2oylA1 ILE 289 HG12 0.01 0.07 -0.01 -0.04 1.49 1.51 2oylA1 ILE 289 HG13 0.01 -0.06 -0.05 -0.04 1.21 1.08 2oylA1 ILE 289 HG23 0.02 0.02 -0.15 -0.04 0.93 0.78 2oylA1 ILE 289 HD13 0.11 0.00 -0.12 -0.04 0.88 0.83 2oylA1 ASP 290 H -0.00 0.11 0.13 -0.55 8.40 8.09 2oylA1 ASP 290 HA -0.02 0.12 0.60 -0.75 4.63 4.57 2oylA1 ASP 290 HB2 -0.00 -0.03 0.08 -0.04 2.71 2.71 2oylA1 ASP 290 HB3 -0.01 0.04 -0.08 -0.04 2.70 2.61 2oylA1 ASP 291 H -0.03 0.20 0.15 -0.55 8.40 8.17 2oylA1 ASP 291 HA -0.04 0.21 0.85 -0.75 4.63 4.90 2oylA1 ASP 291 HB2 -0.06 0.04 0.01 -0.04 2.71 2.66 2oylA1 ASP 291 HB3 -0.07 -0.01 0.20 -0.04 2.70 2.78 2oylA1 PRO 292 HA -0.02 0.09 0.40 -0.51 4.44 4.40 2oylA1 PRO 292 HB2 -0.01 0.02 0.00 -0.04 2.28 2.25 2oylA1 PRO 292 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.97 2oylA1 PRO 292 HG2 -0.02 0.07 -0.02 -0.04 2.03 2.01 2oylA1 PRO 292 HG3 -0.01 0.01 0.00 -0.04 2.03 2.00 2oylA1 PRO 292 HD2 -0.03 0.10 0.15 -0.04 3.68 3.86 2oylA1 PRO 292 HD3 -0.02 0.22 0.04 -0.04 3.65 3.86 2oylA1 ARG 293 H -0.06 -0.00 -0.41 -0.55 8.46 7.44 2oylA1 ARG 293 HA -0.04 -0.04 0.35 -0.75 4.34 3.86 2oylA1 ARG 293 HB2 -0.08 0.01 0.08 -0.04 1.90 1.86 2oylA1 ARG 293 HB3 -0.09 -0.01 0.10 -0.04 1.80 1.76 2oylA1 ARG 293 HG2 -0.10 -0.16 -0.19 -0.04 1.67 1.18 2oylA1 ARG 293 HG3 -0.10 0.13 -0.62 -0.04 1.67 1.04 2oylA1 ARG 293 HD2 -0.22 -0.06 0.01 -0.04 3.22 2.91 2oylA1 ARG 293 HD3 -0.23 0.12 -0.06 -0.04 3.22 3.01 2oylA1 ALA 294 H -0.04 0.02 0.15 -0.55 8.40 7.99 2oylA1 ALA 294 HA -0.03 0.05 0.54 -0.75 4.34 4.15 2oylA1 ALA 294 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.42 2oylA1 GLY 295 H -0.03 0.06 0.18 -0.55 8.43 8.09 2oylA1 GLY 295 HA2 -0.02 -0.06 0.31 -0.51 4.01 3.73 2oylA1 GLY 295 HA3 -0.04 0.10 0.66 -0.51 4.01 4.22 2oylA1 GLN 296 H -0.04 0.08 0.13 -0.55 8.47 8.09 2oylA1 GLN 296 HA -0.03 -0.00 0.30 -0.75 4.36 3.88 2oylA1 GLN 296 HB2 -0.03 0.04 0.08 -0.04 2.15 2.21 2oylA1 GLN 296 HB3 -0.00 0.09 0.09 -0.04 2.02 2.16 2oylA1 GLN 296 HG2 -0.00 -0.01 0.05 -0.04 2.40 2.40 2oylA1 GLN 296 HG3 -0.01 -0.10 0.10 -0.04 2.39 2.33 2oylA1 GLN 296 HE21 0.03 0.01 0.03 -0.04 6.97 6.99 2oylA1 GLN 296 HE22 0.01 -0.05 0.03 -0.04 7.69 7.63 2oylA1 GLN 297 H -0.04 0.04 0.20 -0.55 8.47 8.12 2oylA1 GLN 297 HA -0.10 0.00 0.46 -0.75 4.36 3.97 2oylA1 GLN 297 HB2 -0.04 0.00 0.22 -0.04 2.15 2.30 2oylA1 GLN 297 HB3 -0.02 0.05 0.15 -0.04 2.02 2.16 2oylA1 GLN 297 HG2 -0.04 -0.14 -0.04 -0.04 2.40 2.14 2oylA1 GLN 297 HG3 -0.05 -0.08 0.12 -0.04 2.39 2.34 2oylA1 GLN 297 HE21 -0.03 0.68 0.28 -0.04 6.97 7.87 2oylA1 GLN 297 HE22 -0.00 -0.16 0.04 -0.04 7.69 7.52 2oylA1 ARG 298 H -0.21 0.14 0.05 -0.55 8.46 7.89 2oylA1 ARG 298 HA -0.46 0.22 0.75 -0.75 4.34 4.09 2oylA1 ARG 298 HB2 -0.60 0.02 0.09 -0.04 1.90 1.37 2oylA1 ARG 298 HB3 -1.68 -0.05 0.07 -0.04 1.80 0.11 2oylA1 ARG 298 HG2 -1.07 0.04 -0.01 -0.04 1.67 0.58 2oylA1 ARG 298 HG3 -0.53 0.12 -0.30 -0.04 1.67 0.91 2oylA1 ARG 298 HD2 -0.70 0.02 -0.01 -0.04 3.22 2.49 2oylA1 ARG 298 HD3 -2.15 0.02 0.00 -0.04 3.22 1.05 2oylA1 ILE 299 H 0.02 0.24 -0.08 -0.55 8.25 7.88 2oylA1 ILE 299 HA 0.05 0.29 0.97 -0.75 4.18 4.74 2oylA1 ILE 299 HB 0.02 0.05 0.07 -0.04 1.89 1.98 2oylA1 ILE 299 HG12 -0.05 -0.19 -0.10 -0.04 1.49 1.11 2oylA1 ILE 299 HG13 -0.03 0.15 -0.04 -0.04 1.21 1.25 2oylA1 ILE 299 HG23 -0.01 0.00 -0.01 -0.04 0.93 0.87 2oylA1 ILE 299 HD13 -0.05 0.02 -0.07 -0.04 0.88 0.74 2oylA1 ALA 300 H 0.14 0.53 0.26 -0.55 8.40 8.79 2oylA1 ALA 300 HA 0.12 0.27 0.75 -0.75 4.34 4.73 2oylA1 ALA 300 HB3 0.07 -0.01 -0.18 -0.04 1.41 1.24 2oylA1 TYR 301 H 0.13 0.77 0.26 -0.55 8.29 8.89 2oylA1 TYR 301 HA -0.03 0.21 0.93 -0.75 4.56 4.92 2oylA1 TYR 301 HB2 -0.05 0.01 -0.06 -0.04 3.06 2.92 2oylA1 TYR 301 HB3 -0.06 0.04 0.13 -0.04 2.98 3.05 2oylA1 TYR 301 HD2 -0.08 0.14 0.01 -0.04 7.15 7.17 2oylA1 TYR 301 HE2 -0.10 -0.06 -0.06 -0.04 6.85 6.59 2oylA1 CYS 302 H -0.10 0.56 0.13 -0.55 8.50 8.53 2oylA1 CYS 302 HA -0.03 0.56 1.12 -0.75 4.58 5.47 2oylA1 CYS 302 HB2 0.14 -0.05 -0.01 -0.04 2.97 3.01 2oylA1 CYS 302 HB3 0.08 -0.02 -0.28 -0.04 2.97 2.71 2oylA1 PRO 303 HA -0.11 0.01 0.56 -0.51 4.44 4.39 2oylA1 PRO 303 HB2 0.22 0.16 0.02 -0.04 2.28 2.64 2oylA1 PRO 303 HB3 -0.34 -0.04 0.10 -0.04 2.02 1.70 2oylA1 PRO 303 HG2 0.11 0.04 -0.07 -0.04 2.03 2.06 2oylA1 PRO 303 HG3 -0.53 0.03 -0.01 -0.04 2.03 1.48 2oylA1 PRO 303 HD2 -0.21 0.33 0.01 -0.04 3.68 3.77 2oylA1 PRO 303 HD3 -1.29 0.02 -0.26 -0.04 3.65 2.07 2oylA1 HIS 304 H 0.19 0.09 0.18 -0.55 8.41 8.33 2oylA1 HIS 304 HA 0.10 0.18 0.94 -0.75 4.63 5.10 2oylA1 HIS 304 HB2 0.24 -0.08 0.04 -0.04 3.26 3.41 2oylA1 HIS 304 HB3 0.21 0.05 0.06 -0.04 3.20 3.48 2oylA1 HIS 304 HD2 0.14 0.17 -0.55 -0.04 6.97 6.69 2oylA1 HIS 304 HE1 0.12 -0.06 -0.06 -0.04 7.75 7.70 2oylA1 LEU 305 H -0.23 0.60 0.27 -0.55 8.37 8.47 2oylA1 LEU 305 HA -0.29 0.26 0.96 -0.75 4.35 4.53 2oylA1 LEU 305 HB2 -1.64 0.05 -0.09 -0.04 1.64 -0.09 2oylA1 LEU 305 HB3 -0.67 -0.02 0.20 -0.04 1.64 1.11 2oylA1 LEU 305 HG -0.38 -0.06 -0.18 -0.04 1.64 0.98 2oylA1 LEU 305 HD13 -0.58 0.01 -0.05 -0.04 0.93 0.27 2oylA1 LEU 305 HD23 -1.06 -0.00 -0.03 -0.04 0.89 -0.24 2oylA1 TYR 306 H 0.08 0.77 0.10 -0.55 8.29 8.69 2oylA1 TYR 306 HA 0.05 0.15 0.78 -0.75 4.56 4.78 2oylA1 TYR 306 HB2 0.08 -0.08 -0.04 -0.04 3.06 2.98 2oylA1 TYR 306 HB3 0.07 -0.00 0.01 -0.04 2.98 3.01 2oylA1 TYR 306 HD2 0.13 0.00 -0.09 -0.04 7.15 7.16 2oylA1 TYR 306 HE2 0.18 0.03 -0.09 -0.04 6.85 6.93 2oylA1 PRO 307 HA 0.05 0.07 0.47 -0.51 4.44 4.52 2oylA1 PRO 307 HB2 -0.07 -0.11 0.05 -0.04 2.28 2.11 2oylA1 PRO 307 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 2oylA1 PRO 307 HG2 0.07 0.04 0.03 -0.04 2.03 2.13 2oylA1 PRO 307 HG3 0.02 0.09 0.01 -0.04 2.03 2.12 2oylA1 PRO 307 HD2 0.00 0.09 0.11 -0.04 3.68 3.84 2oylA1 PRO 307 HD3 -0.02 0.17 -0.22 -0.04 3.65 3.54 2oylA1 LEU 308 H 0.04 0.16 0.21 -0.55 8.37 8.24 2oylA1 LEU 308 HA 0.03 0.08 0.35 -0.75 4.35 4.05 2oylA1 LEU 308 HB2 0.03 0.01 0.15 -0.04 1.64 1.79 2oylA1 LEU 308 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.58 2oylA1 LEU 308 HG 0.04 0.04 0.14 -0.04 1.64 1.82 2oylA1 LEU 308 HD13 0.02 -0.00 0.04 -0.04 0.93 0.95 2oylA1 LEU 308 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 2oylA1 PRO 309 HA 0.00 0.05 0.42 -0.51 4.44 4.40 2oylA1 PRO 309 HB2 -0.00 0.06 -0.02 -0.04 2.28 2.28 2oylA1 PRO 309 HB3 0.00 -0.06 0.11 -0.04 2.02 2.03 2oylA1 PRO 309 HG2 0.02 0.05 -0.01 -0.04 2.03 2.05 2oylA1 PRO 309 HG3 0.01 0.00 0.05 -0.04 2.03 2.05 2oylA1 PRO 309 HD2 0.01 0.05 -0.17 -0.04 3.68 3.53 2oylA1 PRO 309 HD3 0.02 0.07 0.08 -0.04 3.65 3.78 2oylA1 LEU 310 H -0.04 0.21 -0.43 -0.55 8.37 7.57 2oylA1 LEU 310 HA -0.05 0.09 0.65 -0.75 4.35 4.28 2oylA1 LEU 310 HB2 -0.10 0.18 0.05 -0.04 1.64 1.72 2oylA1 LEU 310 HB3 -0.17 -0.05 0.05 -0.04 1.64 1.44 2oylA1 LEU 310 HG -0.23 -0.08 -0.05 -0.04 1.64 1.24 2oylA1 LEU 310 HD13 -0.92 0.00 -0.06 -0.04 0.93 -0.09 2oylA1 LEU 310 HD23 -0.21 -0.00 -0.22 -0.04 0.89 0.42 2oylA1 HIS 316 HA -0.04 -0.11 0.07 -0.75 4.63 3.79 2oylA1 HIS 316 HB2 -0.08 0.00 -0.09 -0.04 3.26 3.05 2oylA1 HIS 316 HB3 -0.00 -0.07 0.08 -0.04 3.20 3.17 2oylA1 HIS 316 HD2 0.07 0.02 0.08 -0.04 6.97 7.10 2oylA1 HIS 316 HE1 0.08 0.03 -0.03 -0.04 7.75 7.78 2oylA1 GLU 317 H -0.04 0.23 0.12 -0.55 8.60 8.36 2oylA1 GLU 317 HA -0.12 0.13 0.57 -0.75 4.29 4.11 2oylA1 GLU 317 HB2 -0.03 -0.07 0.06 -0.04 2.09 2.01 2oylA1 GLU 317 HB3 -0.03 0.10 0.01 -0.04 1.99 2.03 2oylA1 GLU 317 HG2 -0.00 0.17 -0.21 -0.04 2.34 2.26 2oylA1 GLU 317 HG3 -0.01 -0.07 -0.04 -0.04 2.34 2.18 2oylA1 GLY 318 H -0.06 0.19 0.14 -0.55 8.43 8.16 2oylA1 GLY 318 HA2 -0.03 0.11 0.35 -0.51 4.01 3.93 2oylA1 GLY 318 HA3 -0.03 0.06 0.42 -0.51 4.01 3.95 2oylA1 LEU 319 H -0.02 0.19 0.22 -0.55 8.37 8.22 2oylA1 LEU 319 HA -0.02 0.08 0.49 -0.75 4.35 4.14 2oylA1 LEU 319 HB2 -0.01 0.03 0.16 -0.04 1.64 1.77 2oylA1 LEU 319 HB3 -0.01 0.03 0.13 -0.04 1.64 1.74 2oylA1 LEU 319 HG -0.00 -0.01 -0.11 -0.04 1.64 1.48 2oylA1 LEU 319 HD13 -0.00 0.00 0.06 -0.04 0.93 0.94 2oylA1 LEU 319 HD23 -0.00 0.02 0.00 -0.04 0.89 0.87 2oylA1 ALA 320 H -0.02 0.19 -0.03 -0.55 8.40 7.99 2oylA1 ALA 320 HA -0.00 0.04 0.47 -0.75 4.34 4.10 2oylA1 ALA 320 HB3 -0.01 0.07 0.09 -0.04 1.41 1.53 2oylA1 ARG 321 H -0.09 0.27 -0.69 -0.55 8.46 7.40 2oylA1 ARG 321 HA -0.27 0.07 0.31 -0.75 4.34 3.69 2oylA1 ARG 321 HB2 -0.38 -0.02 -0.48 -0.04 1.90 0.98 2oylA1 ARG 321 HB3 -0.17 0.18 -0.13 -0.04 1.80 1.64 2oylA1 ARG 321 HG2 -0.16 -0.00 -0.25 -0.04 1.67 1.21 2oylA1 ARG 321 HG3 -0.55 -0.02 -0.10 -0.04 1.67 0.97 2oylA1 ARG 321 HD2 -0.48 0.28 -0.10 -0.04 3.22 2.88 2oylA1 ARG 321 HD3 -0.17 -0.10 -0.04 -0.04 3.22 2.87 2oylA1 THR 322 H -0.05 0.33 -0.18 -0.55 8.28 7.83 2oylA1 THR 322 HA -0.01 0.04 0.40 -0.75 4.39 4.07 2oylA1 THR 322 HB -0.01 0.10 0.16 -0.04 4.32 4.53 2oylA1 THR 322 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.09 2oylA1 LEU 323 H 0.00 0.60 -0.11 -0.55 8.37 8.32 2oylA1 LEU 323 HA 0.02 0.02 0.46 -0.75 4.35 4.10 2oylA1 LEU 323 HB2 0.01 0.10 0.18 -0.04 1.64 1.89 2oylA1 LEU 323 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 2oylA1 LEU 323 HG 0.01 0.06 0.06 -0.04 1.64 1.73 2oylA1 LEU 323 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 2oylA1 LEU 323 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 2oylA1 THR 324 H 0.05 0.53 -0.18 -0.55 8.28 8.14 2oylA1 THR 324 HA 0.06 -0.01 0.48 -0.75 4.39 4.17 2oylA1 THR 324 HB 0.25 0.09 0.15 -0.04 4.32 4.77 2oylA1 THR 324 HG23 0.04 -0.00 -0.09 -0.04 1.22 1.12 2oylA1 ASP 325 H 0.10 0.59 -0.11 -0.55 8.40 8.44 2oylA1 ASP 325 HA 0.11 0.04 0.45 -0.75 4.63 4.47 2oylA1 ASP 325 HB2 0.05 0.08 0.18 -0.04 2.71 2.97 2oylA1 ASP 325 HB3 0.05 -0.03 0.00 -0.04 2.70 2.68 2oylA1 VAL 326 H 0.05 0.55 -0.07 -0.55 8.24 8.22 2oylA1 VAL 326 HA 0.04 0.03 0.55 -0.75 4.13 4.00 2oylA1 VAL 326 HB 0.03 -0.04 0.09 -0.04 2.12 2.17 2oylA1 VAL 326 HG13 0.02 0.03 0.05 -0.04 0.97 1.04 2oylA1 VAL 326 HG23 0.03 0.03 0.07 -0.04 0.95 1.04 2oylA1 THR 327 H 0.06 0.48 -0.22 -0.55 8.28 8.06 2oylA1 THR 327 HA 0.09 0.04 0.57 -0.75 4.39 4.33 2oylA1 THR 327 HB 0.07 0.17 0.23 -0.04 4.32 4.75 2oylA1 THR 327 HG23 0.08 0.00 -0.13 -0.04 1.22 1.13 2oylA1 ILE 328 H 0.08 0.48 -0.13 -0.55 8.25 8.13 2oylA1 ILE 328 HA 0.08 0.01 0.38 -0.75 4.18 3.90 2oylA1 ILE 328 HB 0.04 0.15 0.17 -0.04 1.89 2.21 2oylA1 ILE 328 HG12 -0.14 -0.03 0.01 -0.04 1.49 1.29 2oylA1 ILE 328 HG13 0.06 0.16 0.10 -0.04 1.21 1.49 2oylA1 ILE 328 HG23 -0.02 -0.00 -0.10 -0.04 0.93 0.76 2oylA1 ILE 328 HD13 -0.05 -0.02 -0.06 -0.04 0.88 0.71 2oylA1 ASP 329 H 0.08 0.40 -0.16 -0.55 8.40 8.17 2oylA1 ASP 329 HA 0.07 0.03 0.40 -0.75 4.63 4.37 2oylA1 ASP 329 HB2 0.05 0.13 0.22 -0.04 2.71 3.06 2oylA1 ASP 329 HB3 0.04 -0.05 0.03 -0.04 2.70 2.68 2oylA1 ALA 330 H 0.09 0.59 -0.09 -0.55 8.40 8.45 2oylA1 ALA 330 HA 0.05 -0.05 0.46 -0.75 4.34 4.04 2oylA1 ALA 330 HB3 0.08 0.04 0.19 -0.04 1.41 1.68 2oylA1 TRP 331 H 0.29 0.79 -0.00 -0.55 7.97 8.49 2oylA1 TRP 331 HA 0.02 -0.01 0.43 -0.75 4.62 4.31 2oylA1 TRP 331 HB2 0.02 -0.00 0.07 -0.04 3.23 3.27 2oylA1 TRP 331 HB3 -0.01 0.08 0.15 -0.04 3.23 3.40 2oylA1 TRP 331 HD1 0.03 0.08 0.07 -0.04 7.22 7.36 2oylA1 TRP 331 HE1 0.00 0.19 -0.11 -0.04 10.20 10.24 2oylA1 TRP 331 HE3 -0.06 0.09 -0.18 -0.04 7.59 7.40 2oylA1 TRP 331 HZ2 -0.06 0.01 -0.25 -0.04 7.44 7.10 2oylA1 TRP 331 HZ3 -0.11 0.03 -0.13 -0.04 7.13 6.88 2oylA1 TRP 331 HH2 -0.10 0.03 -0.14 -0.04 7.19 6.94 2oylA1 ARG 332 H 0.30 0.69 -0.13 -0.55 8.46 8.76 2oylA1 ARG 332 HA -0.19 0.01 0.43 -0.75 4.34 3.84 2oylA1 ARG 332 HB2 0.21 0.00 0.09 -0.04 1.90 2.16 2oylA1 ARG 332 HB3 0.09 0.12 0.18 -0.04 1.80 2.14 2oylA1 ARG 332 HG2 -0.01 -0.02 -0.28 -0.04 1.67 1.32 2oylA1 ARG 332 HG3 -0.01 -0.02 -0.00 -0.04 1.67 1.60 2oylA1 ARG 332 HD2 0.05 -0.00 -0.01 -0.04 3.22 3.22 2oylA1 ARG 332 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.14 2oylA1 ALA 333 H 0.00 0.51 -0.09 -0.55 8.40 8.28 2oylA1 ALA 333 HA -0.04 0.02 0.44 -0.75 4.34 4.01 2oylA1 ALA 333 HB3 -0.02 0.01 0.13 -0.04 1.41 1.50 2oylA1 ASN 334 H -0.08 0.62 -0.09 -0.55 8.53 8.43 2oylA1 ASN 334 HA -0.03 -0.03 0.46 -0.75 4.76 4.40 2oylA1 ASN 334 HB2 -0.11 0.16 0.08 -0.04 2.88 2.97 2oylA1 ASN 334 HB3 -0.04 -0.15 -0.01 -0.04 2.79 2.54 2oylA1 ASN 334 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.87 2oylA1 ASN 334 HD22 0.03 0.06 -0.47 -0.04 7.74 7.32 2oylA1 THR 335 H -0.41 0.72 -0.07 -0.55 8.28 7.98 2oylA1 THR 335 HA -0.04 -0.06 0.44 -0.75 4.39 3.97 2oylA1 THR 335 HB -0.78 0.11 0.17 -0.04 4.32 3.78 2oylA1 THR 335 HG23 -0.36 -0.01 -0.13 -0.04 1.22 0.68 2oylA1 ALA 336 H -0.18 0.65 -0.09 -0.55 8.40 8.23 2oylA1 ALA 336 HA -0.09 0.05 0.42 -0.75 4.34 3.97 2oylA1 ALA 336 HB3 -0.06 0.03 0.12 -0.04 1.41 1.45 2oylA1 HIS 337 H 0.01 0.49 -0.20 -0.55 8.41 8.17 2oylA1 HIS 337 HA -0.08 -0.00 0.46 -0.75 4.63 4.25 2oylA1 HIS 337 HB2 -0.07 0.01 0.15 -0.04 3.26 3.31 2oylA1 HIS 337 HB3 -0.09 0.12 0.26 -0.04 3.20 3.44 2oylA1 HIS 337 HD2 -0.08 0.02 -0.04 -0.04 6.97 6.82 2oylA1 HIS 337 HE1 -0.05 -0.03 0.00 -0.04 7.75 7.63 2oylA1 THR 338 H -0.09 0.66 0.04 -0.55 8.28 8.34 2oylA1 THR 338 HA -0.39 0.01 0.47 -0.75 4.39 3.72 2oylA1 THR 338 HB -0.42 0.11 0.13 -0.04 4.32 4.10 2oylA1 THR 338 HG23 -0.66 -0.01 -0.12 -0.04 1.22 0.39 2oylA1 ALA 339 H -0.23 0.69 -0.16 -0.55 8.40 8.16 2oylA1 ALA 339 HA -0.25 -0.02 0.40 -0.75 4.34 3.72 2oylA1 ALA 339 HB3 -0.05 0.08 0.06 -0.04 1.41 1.46 2oylA1 ARG 340 H -0.19 0.49 -0.27 -0.55 8.46 7.93 2oylA1 ARG 340 HA -0.11 -0.08 0.64 -0.75 4.34 4.04 2oylA1 ARG 340 HB2 -0.20 0.20 0.27 -0.04 1.90 2.13 2oylA1 ARG 340 HB3 -0.12 -0.08 0.06 -0.04 1.80 1.62 2oylA1 ARG 340 HG2 -0.07 -0.05 0.07 -0.04 1.67 1.58 2oylA1 ARG 340 HG3 -0.08 0.26 0.10 -0.04 1.67 1.90 2oylA1 ARG 340 HD2 -0.04 -0.06 0.02 -0.04 3.22 3.10 2oylA1 ARG 340 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.15 2oylA1 VAL 341 H -0.36 0.58 0.07 -0.55 8.24 7.98 2oylA1 VAL 341 HA -0.18 -0.03 0.38 -0.75 4.13 3.54 2oylA1 VAL 341 HB -0.30 0.14 0.16 -0.04 2.12 2.09 2oylA1 VAL 341 HG13 -0.13 0.00 -0.08 -0.04 0.97 0.72 2oylA1 VAL 341 HG23 -0.48 0.04 0.05 -0.04 0.95 0.52 2oylA1 LEU 342 H -0.22 0.51 -0.35 -0.55 8.37 7.77 2oylA1 LEU 342 HA -0.11 -0.07 0.36 -0.75 4.35 3.78 2oylA1 LEU 342 HB2 -0.16 0.10 -0.04 -0.04 1.64 1.50 2oylA1 LEU 342 HB3 -0.09 -0.04 0.01 -0.04 1.64 1.48 2oylA1 LEU 342 HG -0.31 0.14 -0.13 -0.04 1.64 1.30 2oylA1 LEU 342 HD13 -0.27 -0.02 -0.19 -0.04 0.93 0.41 2oylA1 LEU 342 HD23 -0.10 -0.06 -0.25 -0.04 0.89 0.44 2oylA1 GLY 343 H -0.10 0.38 -0.47 -0.55 8.43 7.69 2oylA1 GLY 343 HA2 -0.05 -0.02 0.24 -0.51 4.01 3.67 2oylA1 GLY 343 HA3 -0.04 0.10 0.83 -0.51 4.01 4.39 2oylA1 ASP 344 H -0.08 0.19 0.34 -0.55 8.40 8.31 2oylA1 ASP 344 HA -0.05 -0.03 0.24 -0.75 4.63 4.03 2oylA1 ASP 344 HB2 -0.01 0.13 0.07 -0.04 2.71 2.86 2oylA1 ASP 344 HB3 -0.02 -0.02 0.16 -0.04 2.70 2.78 2oylA1 VAL 345 H -0.05 0.40 -0.03 -0.55 8.24 8.01 2oylA1 VAL 345 HA 0.04 0.18 0.35 -0.75 4.13 3.94 2oylA1 VAL 345 HB 0.07 0.26 0.09 -0.04 2.12 2.50 2oylA1 VAL 345 HG13 -0.00 -0.06 -0.39 -0.04 0.97 0.47 2oylA1 VAL 345 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 2oylA1 PRO 346 HA -0.13 0.26 0.64 -0.51 4.44 4.70 2oylA1 PRO 346 HB2 -0.17 -0.10 -0.13 -0.04 2.28 1.84 2oylA1 PRO 346 HB3 -0.21 0.08 0.01 -0.04 2.02 1.86 2oylA1 PRO 346 HG2 -0.09 0.01 -0.23 -0.04 2.03 1.68 2oylA1 PRO 346 HG3 -0.02 -0.00 -0.40 -0.04 2.03 1.56 2oylA1 PRO 346 HD2 0.15 0.23 0.23 -0.04 3.68 4.25 2oylA1 PRO 346 HD3 0.13 0.18 0.15 -0.04 3.65 4.06 2oylA1 ILE 347 H -0.14 0.39 0.25 -0.55 8.25 8.20 2oylA1 ILE 347 HA 0.02 0.21 0.95 -0.75 4.18 4.61 2oylA1 ILE 347 HB -0.06 0.09 0.04 -0.04 1.89 1.92 2oylA1 ILE 347 HG12 0.06 -0.05 -0.09 -0.04 1.49 1.37 2oylA1 ILE 347 HG13 -0.02 0.06 -0.30 -0.04 1.21 0.91 2oylA1 ILE 347 HG23 -0.01 -0.03 -0.21 -0.04 0.93 0.64 2oylA1 ILE 347 HD13 -0.07 0.02 -0.07 -0.04 0.88 0.72 2oylA1 ILE 348 H -0.00 0.80 0.30 -0.55 8.25 8.80 2oylA1 ILE 348 HA -0.02 0.10 0.75 -0.75 4.18 4.26 2oylA1 ILE 348 HB 0.06 -0.04 -0.08 -0.04 1.89 1.79 2oylA1 ILE 348 HG12 -0.18 0.02 -0.08 -0.04 1.49 1.21 2oylA1 ILE 348 HG13 -0.09 0.00 -0.50 -0.04 1.21 0.58 2oylA1 ILE 348 HG23 0.13 -0.04 -0.49 -0.04 0.93 0.49 2oylA1 ILE 348 HD13 -0.06 -0.02 -0.24 -0.04 0.88 0.53 2oylA1 LEU 349 H 0.07 0.79 0.05 -0.55 8.37 8.73 2oylA1 LEU 349 HA 0.22 0.20 0.65 -0.75 4.35 4.66 2oylA1 LEU 349 HB2 0.13 0.02 0.02 -0.04 1.64 1.77 2oylA1 LEU 349 HB3 0.01 0.09 0.20 -0.04 1.64 1.89 2oylA1 LEU 349 HG 0.00 -0.12 -0.33 -0.04 1.64 1.15 2oylA1 LEU 349 HD13 -0.11 0.03 -0.10 -0.04 0.93 0.71 2oylA1 LEU 349 HD23 -0.59 -0.01 -0.10 -0.04 0.89 0.16 2oylA1 GLY 350 H 0.26 0.61 0.02 -0.55 8.43 8.77 2oylA1 GLY 350 HA2 0.24 -0.04 0.08 -0.51 4.01 3.78 2oylA1 GLY 350 HA3 0.30 0.03 0.11 -0.51 4.01 3.94 2oylA1 GLU 351 H 0.01 0.22 -0.03 -0.55 8.60 8.25 2oylA1 GLU 351 HA 0.05 0.35 0.46 -0.75 4.29 4.40 2oylA1 GLU 351 HB2 -0.68 -0.11 0.02 -0.04 2.09 1.28 2oylA1 GLU 351 HB3 0.07 -0.02 -0.03 -0.04 1.99 1.96 2oylA1 GLU 351 HG2 0.26 0.10 0.06 -0.04 2.34 2.72 2oylA1 GLU 351 HG3 -0.49 -0.02 -0.38 -0.04 2.34 1.41 2oylA1 PHE 352 H -0.09 0.33 0.26 -0.55 8.34 8.29 2oylA1 PHE 352 HA -0.89 0.18 0.18 -0.75 4.62 3.34 2oylA1 PHE 352 HB2 -0.47 0.19 0.31 -0.04 3.15 3.14 2oylA1 PHE 352 HB3 -0.42 0.03 0.17 -0.04 3.06 2.79 2oylA1 PHE 352 HD2 -0.19 0.00 -0.10 -0.04 7.28 6.95 2oylA1 PHE 352 HE2 -0.36 -0.00 -0.12 -0.04 7.38 6.86 2oylA1 PHE 352 HZ 0.03 0.04 -0.03 -0.04 7.32 7.32 2oylA1 GLY 353 H -0.24 0.33 0.24 -0.55 8.43 8.21 2oylA1 GLY 353 HA2 -0.91 0.03 0.36 -0.51 4.01 2.98 2oylA1 GLY 353 HA3 -0.44 0.29 0.65 -0.51 4.01 4.00 2oylA1 LEU 354 H -0.33 0.39 0.26 -0.55 8.37 8.15 2oylA1 LEU 354 HA -2.00 0.09 0.50 -0.75 4.35 2.18 2oylA1 LEU 354 HB2 -0.48 -0.01 0.12 -0.04 1.64 1.23 2oylA1 LEU 354 HB3 -0.37 0.09 -0.24 -0.04 1.64 1.08 2oylA1 LEU 354 HG -0.22 0.07 -0.56 -0.04 1.64 0.89 2oylA1 LEU 354 HD13 -0.22 -0.01 -0.15 -0.04 0.93 0.51 2oylA1 LEU 354 HD23 0.09 -0.00 -0.12 -0.04 0.89 0.82 2oylA1 ASP 355 H -0.85 0.18 0.12 -0.55 8.40 7.31 2oylA1 ASP 355 HA -0.18 0.04 0.40 -0.75 4.63 4.14 2oylA1 ASP 355 HB2 0.10 0.05 0.12 -0.04 2.71 2.93 2oylA1 ASP 355 HB3 -0.08 0.05 0.20 -0.04 2.70 2.83 2oylA1 THR 356 H 0.01 0.69 0.31 -0.55 8.28 8.74 2oylA1 THR 356 HA -0.02 0.06 0.27 -0.75 4.39 3.95 2oylA1 THR 356 HB 0.01 -0.14 0.13 -0.04 4.32 4.27 2oylA1 THR 356 HG23 0.03 0.03 0.10 -0.04 1.22 1.34 2oylA1 THR 357 H 0.02 0.02 -0.43 -0.55 8.28 7.34 2oylA1 THR 357 HA 0.02 0.14 0.67 -0.75 4.39 4.47 2oylA1 THR 357 HB 0.04 0.02 0.13 -0.04 4.32 4.46 2oylA1 THR 357 HG23 0.05 -0.01 0.02 -0.04 1.22 1.24 2oylA1 LEU 358 H -0.01 0.40 -0.24 -0.55 8.37 7.97 2oylA1 LEU 358 HA 0.02 0.09 0.66 -0.75 4.35 4.37 2oylA1 LEU 358 HB2 -0.03 0.01 0.08 -0.04 1.64 1.66 2oylA1 LEU 358 HB3 -0.00 0.14 0.04 -0.04 1.64 1.77 2oylA1 LEU 358 HG -0.03 -0.09 0.09 -0.04 1.64 1.57 2oylA1 LEU 358 HD13 -0.08 0.00 0.13 -0.04 0.93 0.95 2oylA1 LEU 358 HD23 0.02 -0.00 0.04 -0.04 0.89 0.91 2oylA1 PRO 359 HA 0.03 -0.04 0.52 -0.51 4.44 4.44 2oylA1 PRO 359 HB2 0.02 0.04 0.01 -0.04 2.28 2.31 2oylA1 PRO 359 HB3 0.02 -0.01 0.08 -0.04 2.02 2.08 2oylA1 PRO 359 HG2 0.02 0.01 0.10 -0.04 2.03 2.11 2oylA1 PRO 359 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 2oylA1 PRO 359 HD2 0.02 0.08 0.23 -0.04 3.68 3.98 2oylA1 PRO 359 HD3 0.02 0.24 0.30 -0.04 3.65 4.17 2oylA1 GLY 360 H 0.06 0.07 0.19 -0.55 8.43 8.20 2oylA1 GLY 360 HA2 0.12 -0.07 0.37 -0.51 4.01 3.92 2oylA1 GLY 360 HA3 0.16 0.41 0.63 -0.51 4.01 4.70 2oylA1 ALA 361 H 0.05 0.50 -0.16 -0.55 8.40 8.25 2oylA1 ALA 361 HA 0.04 0.05 0.22 -0.75 4.34 3.90 2oylA1 ALA 361 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 2oylA1 ARG 362 H 0.06 0.10 -0.10 -0.55 8.46 7.97 2oylA1 ARG 362 HA 0.06 0.11 0.37 -0.75 4.34 4.12 2oylA1 ARG 362 HB2 0.03 0.02 0.09 -0.04 1.90 2.00 2oylA1 ARG 362 HB3 0.04 -0.05 0.04 -0.04 1.80 1.80 2oylA1 ARG 362 HG2 0.03 0.01 -0.15 -0.04 1.67 1.52 2oylA1 ARG 362 HG3 0.03 0.02 0.04 -0.04 1.67 1.72 2oylA1 ARG 362 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 2oylA1 ARG 362 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 2oylA1 ASP 363 H 0.10 0.06 -0.26 -0.55 8.40 7.75 2oylA1 ASP 363 HA 0.07 0.06 0.41 -0.75 4.63 4.42 2oylA1 ASP 363 HB2 0.22 0.15 0.14 -0.04 2.71 3.17 2oylA1 ASP 363 HB3 0.16 0.01 -0.01 -0.04 2.70 2.82 2oylA1 TYR 364 H 0.12 0.49 -0.14 -0.55 8.29 8.20 2oylA1 TYR 364 HA -0.19 0.01 0.43 -0.75 4.56 4.06 2oylA1 TYR 364 HB2 -1.04 -0.00 0.04 -0.04 3.06 2.02 2oylA1 TYR 364 HB3 -0.23 0.12 0.11 -0.04 2.98 2.95 2oylA1 TYR 364 HD2 -0.16 0.00 -0.10 -0.04 7.15 6.85 2oylA1 TYR 364 HE2 -0.00 -0.01 -0.09 -0.04 6.85 6.70 2oylA1 ILE 365 H 0.12 0.66 -0.04 -0.55 8.25 8.43 2oylA1 ILE 365 HA 0.14 -0.01 0.34 -0.75 4.18 3.89 2oylA1 ILE 365 HB 0.12 0.06 0.15 -0.04 1.89 2.17 2oylA1 ILE 365 HG12 0.33 -0.04 -0.02 -0.04 1.49 1.72 2oylA1 ILE 365 HG13 0.26 0.04 0.03 -0.04 1.21 1.51 2oylA1 ILE 365 HG23 0.32 0.00 -0.14 -0.04 0.93 1.07 2oylA1 ILE 365 HD13 0.08 -0.03 -0.14 -0.04 0.88 0.75 2oylA1 GLU 366 H 0.04 0.66 -0.13 -0.55 8.60 8.63 2oylA1 GLU 366 HA 0.07 0.07 0.37 -0.75 4.29 4.05 2oylA1 GLU 366 HB2 0.02 0.03 0.14 -0.04 2.09 2.24 2oylA1 GLU 366 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 2oylA1 GLU 366 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 2oylA1 GLU 366 HG3 0.03 0.08 0.07 -0.04 2.34 2.49 2oylA1 ARG 367 H -0.06 0.51 -0.20 -0.55 8.46 8.16 2oylA1 ARG 367 HA -0.06 0.01 0.49 -0.75 4.34 4.02 2oylA1 ARG 367 HB2 -0.01 -0.01 0.12 -0.04 1.90 1.97 2oylA1 ARG 367 HB3 -0.11 0.10 0.18 -0.04 1.80 1.93 2oylA1 ARG 367 HG2 -0.09 -0.01 -0.12 -0.04 1.67 1.41 2oylA1 ARG 367 HG3 -0.07 -0.04 0.04 -0.04 1.67 1.57 2oylA1 ARG 367 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 2oylA1 ARG 367 HD3 0.05 -0.04 -0.01 -0.04 3.22 3.18 2oylA1 VAL 368 H -0.41 0.63 -0.05 -0.55 8.24 7.85 2oylA1 VAL 368 HA -0.49 -0.01 0.47 -0.75 4.13 3.35 2oylA1 VAL 368 HB -1.04 0.11 0.13 -0.04 2.12 1.28 2oylA1 VAL 368 HG13 -1.74 -0.01 -0.13 -0.04 0.97 -0.95 2oylA1 VAL 368 HG23 -1.11 0.01 0.00 -0.04 0.95 -0.19 2oylA1 TYR 369 H -0.08 0.60 -0.08 -0.55 8.29 8.18 2oylA1 TYR 369 HA -0.14 0.02 0.43 -0.75 4.56 4.12 2oylA1 TYR 369 HB2 -0.07 0.07 0.11 -0.04 3.06 3.13 2oylA1 TYR 369 HB3 -0.05 0.03 -0.01 -0.04 2.98 2.92 2oylA1 TYR 369 HD2 0.03 0.13 -0.02 -0.04 7.15 7.25 2oylA1 TYR 369 HE2 0.17 -0.04 -0.04 -0.04 6.85 6.89 2oylA1 GLY 370 H -0.05 0.53 -0.17 -0.55 8.43 8.20 2oylA1 GLY 370 HA2 -0.14 0.04 0.50 -0.51 4.01 3.90 2oylA1 GLY 370 HA3 -0.09 0.03 0.34 -0.51 4.01 3.78 2oylA1 THR 371 H -0.13 0.55 -0.13 -0.55 8.28 8.03 2oylA1 THR 371 HA -0.05 -0.01 0.46 -0.75 4.39 4.04 2oylA1 THR 371 HB -0.15 0.13 0.20 -0.04 4.32 4.45 2oylA1 THR 371 HG23 0.10 -0.02 -0.08 -0.04 1.22 1.17 2oylA1 ALA 372 H -0.15 0.63 -0.06 -0.55 8.40 8.28 2oylA1 ALA 372 HA 0.01 -0.04 0.35 -0.75 4.34 3.91 2oylA1 ALA 372 HB3 -0.10 0.05 0.01 -0.04 1.41 1.33 2oylA1 ARG 373 H -0.06 0.53 -0.22 -0.55 8.46 8.16 2oylA1 ARG 373 HA 0.09 0.05 0.40 -0.75 4.34 4.13 2oylA1 ARG 373 HB2 -0.32 0.02 0.12 -0.04 1.90 1.68 2oylA1 ARG 373 HB3 -0.30 0.09 0.23 -0.04 1.80 1.78 2oylA1 ARG 373 HG2 -0.61 -0.01 -0.22 -0.04 1.67 0.79 2oylA1 ARG 373 HG3 -1.18 -0.03 -0.00 -0.04 1.67 0.41 2oylA1 ARG 373 HD2 -1.59 0.19 -0.05 -0.04 3.22 1.73 2oylA1 ARG 373 HD3 -2.49 -0.02 -0.06 -0.04 3.22 0.62 2oylA1 GLU 374 H -0.10 0.53 -0.09 -0.55 8.60 8.39 2oylA1 GLU 374 HA -0.07 0.03 0.48 -0.75 4.29 3.98 2oylA1 GLU 374 HB2 -0.04 0.08 0.19 -0.04 2.09 2.28 2oylA1 GLU 374 HB3 -0.04 -0.08 0.08 -0.04 1.99 1.91 2oylA1 GLU 374 HG2 -0.09 -0.05 0.09 -0.04 2.34 2.24 2oylA1 GLU 374 HG3 -0.12 0.23 0.14 -0.04 2.34 2.55 2oylA1 MET 375 H -0.01 0.41 -0.29 -0.55 8.47 8.04 2oylA1 MET 375 HA -0.02 0.05 0.56 -0.75 4.52 4.35 2oylA1 MET 375 HB2 0.02 0.05 0.07 -0.04 2.15 2.25 2oylA1 MET 375 HB3 -0.03 -0.08 0.07 -0.04 2.03 1.95 2oylA1 MET 375 HG2 -0.01 -0.06 -0.00 -0.04 2.63 2.52 2oylA1 MET 375 HG3 0.02 0.12 0.01 -0.04 2.56 2.66 2oylA1 MET 375 HE3 -0.20 -0.00 -0.03 -0.04 2.10 1.83 2oylA1 GLY 376 H 0.04 0.37 -0.43 -0.55 8.43 7.87 2oylA1 GLY 376 HA2 0.17 0.04 0.29 -0.51 4.01 4.00 2oylA1 GLY 376 HA3 -0.23 0.00 0.44 -0.51 4.01 3.70 2oylA1 ALA 377 H 0.02 0.59 0.02 -0.55 8.40 8.48 2oylA1 ALA 377 HA -0.09 0.29 0.82 -0.75 4.34 4.61 2oylA1 ALA 377 HB3 0.02 -0.07 -0.06 -0.04 1.41 1.26 2oylA1 GLY 378 H -0.09 0.42 0.41 -0.55 8.43 8.63 2oylA1 GLY 378 HA2 -0.05 0.20 0.80 -0.51 4.01 4.44 2oylA1 GLY 378 HA3 -0.21 -0.08 0.36 -0.51 4.01 3.57 2oylA1 VAL 379 H 0.03 0.66 0.18 -0.55 8.24 8.56 2oylA1 VAL 379 HA 0.09 0.23 0.76 -0.75 4.13 4.46 2oylA1 VAL 379 HB 0.18 -0.01 0.09 -0.04 2.12 2.34 2oylA1 VAL 379 HG13 -0.00 -0.03 -0.24 -0.04 0.97 0.65 2oylA1 VAL 379 HG23 -0.13 0.03 -0.26 -0.04 0.95 0.54 2oylA1 SER 380 H 0.22 0.70 -0.04 -0.55 8.46 8.79 2oylA1 SER 380 HA 0.20 0.17 0.32 -0.75 4.49 4.42 2oylA1 SER 380 HB2 0.12 -0.09 -0.40 -0.04 3.95 3.53 2oylA1 SER 380 HB3 0.22 -0.05 -0.33 -0.04 3.93 3.73 2oylA1 TYR 381 H 0.07 0.65 0.17 -0.55 8.29 8.64 2oylA1 TYR 381 HA -0.04 0.07 0.53 -0.75 4.56 4.37 2oylA1 TYR 381 HB2 -0.11 0.07 0.08 -0.04 3.06 3.06 2oylA1 TYR 381 HB3 -0.37 -0.06 0.08 -0.04 2.98 2.59 2oylA1 TYR 381 HD2 -0.09 -0.09 -0.30 -0.04 7.15 6.63 2oylA1 TYR 381 HE2 -0.14 0.01 -0.09 -0.04 6.85 6.60 2oylA1 TRP 382 H -0.38 0.69 0.36 -0.55 7.97 8.09 2oylA1 TRP 382 HA 0.07 -0.01 0.94 -0.75 4.62 4.87 2oylA1 TRP 382 HB2 0.04 0.02 0.09 -0.04 3.23 3.34 2oylA1 TRP 382 HB3 0.12 0.01 0.02 -0.04 3.23 3.34 2oylA1 TRP 382 HD1 0.09 0.00 -0.26 -0.04 7.22 7.01 2oylA1 TRP 382 HE1 -0.31 -0.02 -0.12 -0.04 10.20 9.71 2oylA1 TRP 382 HE3 0.02 0.13 -0.00 -0.04 7.59 7.69 2oylA1 TRP 382 HZ2 -0.21 -0.01 -0.05 -0.04 7.44 7.12 2oylA1 TRP 382 HZ3 -0.12 0.04 -0.11 -0.04 7.13 6.89 2oylA1 TRP 382 HH2 -0.35 0.00 -0.12 -0.04 7.19 6.68 2oylA1 SER 383 H 0.18 0.29 0.04 -0.55 8.46 8.42 2oylA1 SER 383 HA -0.06 0.34 0.51 -0.75 4.49 4.53 2oylA1 SER 383 HB2 -0.97 0.10 0.24 -0.04 3.95 3.28 2oylA1 SER 383 HB3 -2.55 0.00 0.11 -0.04 3.93 1.46 2oylA1 SER 384 H -0.23 0.64 0.33 -0.55 8.46 8.65 2oylA1 SER 384 HA -0.41 0.14 0.60 -0.75 4.49 4.07 2oylA1 SER 384 HB2 -0.14 0.00 0.11 -0.04 3.95 3.88 2oylA1 SER 384 HB3 -0.28 0.03 0.05 -0.04 3.93 3.69 2oylA1 ASP 385 H -0.29 -0.10 -0.28 -0.55 8.40 7.18 2oylA1 ASP 385 HA -0.08 0.06 0.33 -0.75 4.63 4.19 2oylA1 ASP 385 HB2 -0.22 -0.00 -0.02 -0.04 2.71 2.43 2oylA1 ASP 385 HB3 -0.12 0.16 0.01 -0.04 2.70 2.71 2oylA1 PRO 386 HA 0.05 0.32 0.49 -0.51 4.44 4.79 2oylA1 PRO 386 HB2 0.02 -0.06 -0.04 -0.04 2.28 2.16 2oylA1 PRO 386 HB3 0.03 0.09 -0.04 -0.04 2.02 2.06 2oylA1 PRO 386 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 2oylA1 PRO 386 HG3 0.00 0.07 0.10 -0.04 2.03 2.17 2oylA1 PRO 386 HD2 -0.03 -0.03 0.22 -0.04 3.68 3.80 2oylA1 PRO 386 HD3 0.01 0.16 0.22 -0.04 3.65 4.00 2oylA1 GLY 387 H 0.07 0.62 0.38 -0.55 8.43 8.95 2oylA1 GLY 387 HA2 0.07 -0.02 0.37 -0.51 4.01 3.92 2oylA1 GLY 387 HA3 0.07 0.14 0.76 -0.51 4.01 4.47 2oylA1 PRO 388 HA 0.12 0.13 0.35 -0.51 4.44 4.53 2oylA1 PRO 388 HB2 0.17 -0.10 0.05 -0.04 2.28 2.36 2oylA1 PRO 388 HB3 0.12 0.05 0.12 -0.04 2.02 2.27 2oylA1 PRO 388 HG2 0.32 0.04 0.08 -0.04 2.03 2.43 2oylA1 PRO 388 HG3 0.16 0.08 0.10 -0.04 2.03 2.32 2oylA1 PRO 388 HD2 0.14 0.16 0.24 -0.04 3.68 4.19 2oylA1 PRO 388 HD3 0.11 0.12 0.21 -0.04 3.65 4.05 2oylA1 TRP 389 H 0.49 0.09 -0.26 -0.55 7.97 7.74 2oylA1 TRP 389 HA 0.15 0.20 0.80 -0.75 4.62 5.01 2oylA1 TRP 389 HB2 0.12 -0.03 -0.04 -0.04 3.23 3.24 2oylA1 TRP 389 HB3 0.21 0.13 -0.02 -0.04 3.23 3.50 2oylA1 TRP 389 HD1 0.10 -0.11 -0.08 -0.04 7.22 7.09 2oylA1 TRP 389 HE1 0.11 0.02 -0.02 -0.04 10.20 10.26 2oylA1 TRP 389 HE3 0.28 0.34 -0.07 -0.04 7.59 8.10 2oylA1 TRP 389 HZ2 0.12 0.02 -0.02 -0.04 7.44 7.52 2oylA1 TRP 389 HZ3 0.38 0.01 -0.18 -0.04 7.13 7.29 2oylA1 TRP 389 HH2 0.13 0.02 -0.06 -0.04 7.19 7.23 2oylA1 GLY 390 H 0.22 0.19 -0.27 -0.55 8.43 8.04 2oylA1 GLY 390 HA2 0.22 0.19 0.46 -0.51 4.01 4.37 2oylA1 GLY 390 HA3 0.07 0.21 0.29 -0.51 4.01 4.07 2oylA1 PRO 391 HA -0.25 -0.04 0.56 -0.51 4.44 4.20 2oylA1 PRO 391 HB2 -0.98 0.03 -0.02 -0.04 2.28 1.27 2oylA1 PRO 391 HB3 -0.23 0.05 0.02 -0.04 2.02 1.81 2oylA1 PRO 391 HG2 -0.26 0.05 0.06 -0.04 2.03 1.83 2oylA1 PRO 391 HG3 -1.03 0.03 0.03 -0.04 2.03 1.02 2oylA1 PRO 391 HD2 -0.17 0.20 0.21 -0.04 3.68 3.88 2oylA1 PRO 391 HD3 -0.23 0.19 0.14 -0.04 3.65 3.71 2oylA1 TYR 392 H -0.04 0.26 -0.15 -0.55 8.29 7.80 2oylA1 TYR 392 HA -0.00 0.24 0.85 -0.75 4.56 4.90 2oylA1 TYR 392 HB2 -0.03 -0.03 -0.06 -0.04 3.06 2.90 2oylA1 TYR 392 HB3 -0.02 -0.01 -0.18 -0.04 2.98 2.73 2oylA1 TYR 392 HD2 -0.05 0.08 -0.18 -0.04 7.15 6.97 2oylA1 TYR 392 HE2 -0.04 0.00 -0.07 -0.04 6.85 6.71 2oylA1 LEU 393 H 0.10 0.69 0.11 -0.55 8.37 8.72 2oylA1 LEU 393 HA 0.07 0.02 0.61 -0.75 4.35 4.30 2oylA1 LEU 393 HB2 0.06 -0.11 0.05 -0.04 1.64 1.60 2oylA1 LEU 393 HB3 0.05 -0.00 0.11 -0.04 1.64 1.75 2oylA1 LEU 393 HG 0.05 0.15 -0.12 -0.04 1.64 1.67 2oylA1 LEU 393 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.89 2oylA1 LEU 393 HD23 0.06 0.01 -0.20 -0.04 0.89 0.73 2oylA1 PRO 394 HA 0.02 0.12 0.37 -0.51 4.44 4.45 2oylA1 PRO 394 HB2 0.02 0.01 0.03 -0.04 2.28 2.30 2oylA1 PRO 394 HB3 0.01 0.07 0.08 -0.04 2.02 2.13 2oylA1 PRO 394 HG2 0.02 0.06 0.05 -0.04 2.03 2.12 2oylA1 PRO 394 HG3 0.02 0.10 -0.04 -0.04 2.03 2.08 2oylA1 PRO 394 HD2 0.04 0.09 0.17 -0.04 3.68 3.94 2oylA1 PRO 394 HD3 0.05 0.07 0.17 -0.04 3.65 3.90 2oylA1 ASP 395 H 0.03 0.04 -0.30 -0.55 8.40 7.62 2oylA1 ASP 395 HA -0.00 0.20 0.60 -0.75 4.63 4.67 2oylA1 ASP 395 HB2 0.00 0.05 0.13 -0.04 2.71 2.85 2oylA1 ASP 395 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 2oylA1 GLY 396 H 0.03 0.55 -0.47 -0.55 8.43 8.00 2oylA1 GLY 396 HA2 -0.03 0.05 0.21 -0.51 4.01 3.73 2oylA1 GLY 396 HA3 -0.04 0.13 0.58 -0.51 4.01 4.17 2oylA1 THR 397 H 0.06 -0.07 -0.28 -0.55 8.28 7.43 2oylA1 THR 397 HA 0.07 0.10 0.42 -0.75 4.39 4.23 2oylA1 THR 397 HB 0.05 -0.13 0.03 -0.04 4.32 4.23 2oylA1 THR 397 HG23 0.04 0.07 -0.06 -0.04 1.22 1.23 2oylA1 GLN 398 H 0.10 0.10 0.22 -0.55 8.47 8.33 2oylA1 GLN 398 HA -0.01 0.23 0.67 -0.75 4.36 4.50 2oylA1 GLN 398 HB2 0.03 -0.08 0.16 -0.04 2.15 2.22 2oylA1 GLN 398 HB3 -0.04 0.08 0.12 -0.04 2.02 2.14 2oylA1 GLN 398 HG2 0.17 0.06 0.07 -0.04 2.40 2.66 2oylA1 GLN 398 HG3 0.18 -0.02 0.13 -0.04 2.39 2.64 2oylA1 GLN 398 HE21 0.09 0.03 0.02 -0.04 6.97 7.07 2oylA1 GLN 398 HE22 0.19 0.01 0.02 -0.04 7.69 7.87 2oylA1 THR 399 H -0.13 0.66 0.24 -0.55 8.28 8.50 2oylA1 THR 399 HA -0.00 0.12 0.73 -0.75 4.39 4.48 2oylA1 THR 399 HB 0.00 -0.11 0.14 -0.04 4.32 4.31 2oylA1 THR 399 HG23 0.01 0.03 -0.27 -0.04 1.22 0.95 2oylA1 LEU 400 H -0.01 0.18 0.11 -0.55 8.37 8.11 2oylA1 LEU 400 HA -0.01 0.07 0.38 -0.75 4.35 4.04 2oylA1 LEU 400 HB2 0.01 0.02 0.14 -0.04 1.64 1.77 2oylA1 LEU 400 HB3 -0.00 0.04 0.06 -0.04 1.64 1.70 2oylA1 LEU 400 HG 0.00 0.00 -0.04 -0.04 1.64 1.56 2oylA1 LEU 400 HD13 0.01 -0.00 0.06 -0.04 0.93 0.95 2oylA1 LEU 400 HD23 0.02 0.00 0.05 -0.04 0.89 0.92 2oylA1 LEU 401 H -0.06 0.09 -0.49 -0.55 8.37 7.36 2oylA1 LEU 401 HA -0.09 0.05 0.25 -0.75 4.35 3.82 2oylA1 LEU 401 HB2 -0.11 0.06 -0.06 -0.04 1.64 1.49 2oylA1 LEU 401 HB3 -0.14 -0.01 -0.06 -0.04 1.64 1.40 2oylA1 LEU 401 HG -0.20 0.01 -0.11 -0.04 1.64 1.30 2oylA1 LEU 401 HD13 -0.37 -0.00 -0.04 -0.04 0.93 0.48 2oylA1 LEU 401 HD23 -0.41 0.04 -0.17 -0.04 0.89 0.31 2oylA1 VAL 402 H -0.11 0.31 -0.16 -0.55 8.24 7.74 2oylA1 VAL 402 HA -0.05 0.08 0.26 -0.75 4.13 3.66 2oylA1 VAL 402 HB -0.05 -0.01 0.14 -0.04 2.12 2.16 2oylA1 VAL 402 HG13 0.02 0.02 -0.11 -0.04 0.97 0.86 2oylA1 VAL 402 HG23 -0.28 -0.00 0.10 -0.04 0.95 0.73 2oylA1 ASP 403 H -0.02 0.12 -0.09 -0.55 8.40 7.86 2oylA1 ASP 403 HA 0.02 0.14 0.43 -0.75 4.63 4.46 2oylA1 ASP 403 HB2 -0.00 -0.01 0.08 -0.04 2.71 2.73 2oylA1 ASP 403 HB3 0.01 0.00 -0.01 -0.04 2.70 2.66 2oylA1 THR 404 H -0.03 0.25 -0.36 -0.55 8.28 7.59 2oylA1 THR 404 HA -0.02 0.01 0.45 -0.75 4.39 4.08 2oylA1 THR 404 HB -0.06 0.08 0.08 -0.04 4.32 4.37 2oylA1 THR 404 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.03 2oylA1 LEU 405 H -0.08 0.59 -0.04 -0.55 8.37 8.28 2oylA1 LEU 405 HA -0.29 0.07 0.51 -0.75 4.35 3.88 2oylA1 LEU 405 HB2 -0.08 0.05 0.05 -0.04 1.64 1.62 2oylA1 LEU 405 HB3 -0.20 -0.00 0.04 -0.04 1.64 1.44 2oylA1 LEU 405 HG -0.18 0.07 0.00 -0.04 1.64 1.49 2oylA1 LEU 405 HD13 -0.27 -0.03 -0.08 -0.04 0.93 0.51 2oylA1 LEU 405 HD23 -0.48 -0.03 -0.14 -0.04 0.89 0.20 2oylA1 ASN 406 H -0.00 0.23 -0.33 -0.55 8.53 7.88 2oylA1 ASN 406 HA 0.12 0.18 0.41 -0.75 4.76 4.72 2oylA1 ASN 406 HB2 0.07 0.12 0.23 -0.04 2.88 3.26 2oylA1 ASN 406 HB3 0.07 -0.12 0.25 -0.04 2.79 2.95 2oylA1 ASN 406 HD21 0.13 -0.18 0.02 -0.04 7.03 6.96 2oylA1 ASN 406 HD22 0.09 -0.10 0.08 -0.04 7.74 7.77 2oylA1 LYS 407 H 0.14 0.58 0.20 -0.55 8.42 8.79 2oylA1 LYS 407 HA 0.14 0.08 0.81 -0.75 4.32 4.59 2oylA1 LYS 407 HB2 0.12 0.04 -0.10 -0.04 1.87 1.88 2oylA1 LYS 407 HB3 0.15 0.01 -0.09 -0.04 1.79 1.82 2oylA1 LYS 407 HG2 0.03 0.05 -0.59 -0.04 1.46 0.90 2oylA1 LYS 407 HG3 0.03 -0.05 -0.13 -0.04 1.46 1.27 2oylA1 LYS 407 HD2 0.08 -0.14 -0.22 -0.04 1.69 1.36 2oylA1 LYS 407 HD3 0.07 0.20 -0.12 -0.04 1.68 1.80 2oylA1 LYS 407 HE2 0.02 0.17 -0.05 -0.04 2.99 3.09 2oylA1 LYS 407 HE3 0.03 -0.09 -0.03 -0.04 2.99 2.86 2oylA1 PRO 408 HA 0.04 0.24 0.52 -0.51 4.44 4.73 2oylA1 PRO 408 HB2 0.06 -0.07 -0.01 -0.04 2.28 2.22 2oylA1 PRO 408 HB3 -0.17 0.05 0.13 -0.04 2.02 2.00 2oylA1 PRO 408 HG2 0.19 0.09 0.05 -0.04 2.03 2.32 2oylA1 PRO 408 HG3 0.20 -0.00 0.04 -0.04 2.03 2.23 2oylA1 PRO 408 HD2 0.16 0.03 0.08 -0.04 3.68 3.91 2oylA1 PRO 408 HD3 0.15 0.04 0.17 -0.04 3.65 3.96 2oylA1 TYR 409 H 0.03 0.33 0.33 -0.55 8.29 8.43 2oylA1 TYR 409 HA -0.36 0.07 0.29 -0.75 4.56 3.80 2oylA1 TYR 409 HB2 -0.44 0.03 0.06 -0.04 3.06 2.66 2oylA1 TYR 409 HB3 0.12 0.11 -0.10 -0.04 2.98 3.06 2oylA1 TYR 409 HD2 0.04 0.20 -0.12 -0.04 7.15 7.22 2oylA1 TYR 409 HE2 -0.14 0.15 0.02 -0.04 6.85 6.83 2oylA1 PRO 410 HA -0.38 0.04 0.79 -0.51 4.44 4.38 2oylA1 PRO 410 HB2 -0.45 0.05 -0.09 -0.04 2.28 1.74 2oylA1 PRO 410 HB3 -0.36 -0.03 -0.04 -0.04 2.02 1.55 2oylA1 PRO 410 HG2 -1.26 0.05 -0.00 -0.04 2.03 0.78 2oylA1 PRO 410 HG3 -0.60 -0.01 -0.05 -0.04 2.03 1.34 2oylA1 PRO 410 HD2 -1.81 0.15 0.16 -0.04 3.68 2.13 2oylA1 PRO 410 HD3 -1.46 0.12 0.09 -0.04 3.65 2.36 2oylA1 ARG 411 H -0.31 0.56 0.46 -0.55 8.46 8.62 2oylA1 ARG 411 HA -0.12 0.26 0.76 -0.75 4.34 4.48 2oylA1 ARG 411 HB2 -0.17 -0.02 0.05 -0.04 1.90 1.72 2oylA1 ARG 411 HB3 -0.09 -0.02 -0.02 -0.04 1.80 1.63 2oylA1 ARG 411 HG2 -0.30 0.05 -0.01 -0.04 1.67 1.38 2oylA1 ARG 411 HG3 -0.72 -0.03 -0.04 -0.04 1.67 0.83 2oylA1 ARG 411 HD2 -0.09 0.10 -0.10 -0.04 3.22 3.09 2oylA1 ARG 411 HD3 -0.12 -0.11 -0.28 -0.04 3.22 2.68 2oylA1 ALA 412 H -0.15 0.36 0.21 -0.55 8.40 8.27 2oylA1 ALA 412 HA -0.10 0.31 0.69 -0.75 4.34 4.48 2oylA1 ALA 412 HB3 -0.06 -0.02 -0.06 -0.04 1.41 1.24 2oylA1 VAL 413 H -0.14 0.72 0.21 -0.55 8.24 8.48 2oylA1 VAL 413 HA -0.12 0.01 0.78 -0.75 4.13 4.04 2oylA1 VAL 413 HB -0.21 0.16 0.13 -0.04 2.12 2.15 2oylA1 VAL 413 HG13 -0.12 -0.03 -0.37 -0.04 0.97 0.41 2oylA1 VAL 413 HG23 -0.23 0.01 -0.19 -0.04 0.95 0.49 2oylA1 ALA 414 H -0.08 0.10 0.05 -0.55 8.40 7.92 2oylA1 ALA 414 HA -0.04 0.07 0.44 -0.75 4.34 4.05 2oylA1 ALA 414 HB3 -0.04 0.04 0.04 -0.04 1.41 1.41 2oylA1 GLY 415 H -0.06 0.39 0.16 -0.55 8.43 8.37 2oylA1 GLY 415 HA2 -0.03 -0.00 0.31 -0.51 4.01 3.78 2oylA1 GLY 415 HA3 -0.04 0.17 0.52 -0.51 4.01 4.16 2oylA1 THR 416 H -0.03 0.41 0.20 -0.55 8.28 8.31 2oylA1 THR 416 HA -0.17 0.20 0.67 -0.75 4.39 4.34 2oylA1 THR 416 HB 0.01 -0.12 0.17 -0.04 4.32 4.33 2oylA1 THR 416 HG23 0.09 0.04 -0.14 -0.04 1.22 1.17 2oylA1 PRO 417 HA -0.01 0.18 0.77 -0.51 4.44 4.88 2oylA1 PRO 417 HB2 0.14 0.02 -0.04 -0.04 2.28 2.36 2oylA1 PRO 417 HB3 -0.11 -0.04 0.01 -0.04 2.02 1.83 2oylA1 PRO 417 HG2 -0.32 0.09 0.05 -0.04 2.03 1.80 2oylA1 PRO 417 HG3 -0.38 0.04 -0.03 -0.04 2.03 1.62 2oylA1 PRO 417 HD2 -0.80 0.10 0.19 -0.04 3.68 3.13 2oylA1 PRO 417 HD3 -0.43 0.25 0.25 -0.04 3.65 3.67 2oylA1 THR 418 H 0.06 0.44 0.30 -0.55 8.28 8.53 2oylA1 THR 418 HA 0.09 0.17 0.55 -0.75 4.39 4.46 2oylA1 THR 418 HB 0.05 -0.03 0.01 -0.04 4.32 4.31 2oylA1 THR 418 HG23 0.04 0.01 -0.06 -0.04 1.22 1.17 2oylA1 GLU 419 H 0.13 0.24 0.20 -0.55 8.60 8.62 2oylA1 GLU 419 HA 0.09 0.19 0.26 -0.75 4.29 4.07 2oylA1 GLU 419 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 2oylA1 GLU 419 HB3 0.04 0.19 0.09 -0.04 1.99 2.27 2oylA1 GLU 419 HG2 0.05 -0.08 -0.15 -0.04 2.34 2.12 2oylA1 GLU 419 HG3 0.07 -0.05 -0.23 -0.04 2.34 2.09 2oylA1 TRP 420 H -0.11 0.34 0.20 -0.55 7.97 7.86 2oylA1 TRP 420 HA 0.01 0.11 0.52 -0.75 4.62 4.51 2oylA1 TRP 420 HB2 0.02 0.13 0.29 -0.04 3.23 3.62 2oylA1 TRP 420 HB3 0.01 -0.03 0.13 -0.04 3.23 3.29 2oylA1 TRP 420 HD1 0.04 -0.05 -0.25 -0.04 7.22 6.93 2oylA1 TRP 420 HE1 0.10 0.08 -0.03 -0.04 10.20 10.30 2oylA1 TRP 420 HE3 0.05 0.03 -0.24 -0.04 7.59 7.39 2oylA1 TRP 420 HZ2 0.10 0.03 -0.03 -0.04 7.44 7.50 2oylA1 TRP 420 HZ3 0.10 0.16 -0.05 -0.04 7.13 7.30 2oylA1 TRP 420 HH2 0.10 0.03 -0.03 -0.04 7.19 7.25 2oylA1 SER 421 H 0.34 0.65 0.43 -0.55 8.46 9.33 2oylA1 SER 421 HA -0.11 0.15 0.67 -0.75 4.49 4.44 2oylA1 SER 421 HB2 0.01 -0.01 0.06 -0.04 3.95 3.97 2oylA1 SER 421 HB3 -0.02 0.06 -0.08 -0.04 3.93 3.85 2oylA1 SER 422 H 0.08 0.28 0.23 -0.55 8.46 8.49 2oylA1 SER 422 HA 0.16 0.12 0.58 -0.75 4.49 4.59 2oylA1 SER 422 HB2 0.21 0.10 0.31 -0.04 3.95 4.53 2oylA1 SER 422 HB3 0.41 -0.03 -0.13 -0.04 3.93 4.15 2oylA1 THR 423 H 0.11 0.57 0.35 -0.55 8.28 8.77 2oylA1 THR 423 HA 0.06 0.20 0.67 -0.75 4.39 4.57 2oylA1 THR 423 HB 0.03 -0.11 0.21 -0.04 4.32 4.40 2oylA1 THR 423 HG23 0.03 0.01 -0.11 -0.04 1.22 1.12 2oylA1 SER 424 H 0.04 0.10 0.17 -0.55 8.46 8.22 2oylA1 SER 424 HA 0.09 0.00 0.42 -0.75 4.49 4.24 2oylA1 SER 424 HB2 0.02 0.00 0.09 -0.04 3.95 4.02 2oylA1 SER 424 HB3 0.03 0.00 0.15 -0.04 3.93 4.07 2oylA1 ASP 425 H -0.01 -0.02 -0.28 -0.55 8.40 7.54 2oylA1 ASP 425 HA -0.44 0.30 0.88 -0.75 4.63 4.60 2oylA1 ASP 425 HB2 -0.38 0.09 0.25 -0.04 2.71 2.63 2oylA1 ASP 425 HB3 -0.23 0.03 -0.03 -0.04 2.70 2.42 2oylA1 ARG 426 H 0.14 0.38 -0.07 -0.55 8.46 8.36 2oylA1 ARG 426 HA 0.18 0.38 0.68 -0.75 4.34 4.84 2oylA1 ARG 426 HB2 0.02 0.08 -0.15 -0.04 1.90 1.82 2oylA1 ARG 426 HB3 0.06 -0.17 -0.04 -0.04 1.80 1.60 2oylA1 ARG 426 HG2 0.07 -0.02 -0.26 -0.04 1.67 1.42 2oylA1 ARG 426 HG3 0.06 0.10 0.01 -0.04 1.67 1.80 2oylA1 ARG 426 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 2oylA1 ARG 426 HD3 0.04 -0.06 -0.13 -0.04 3.22 3.03 2oylA1 LEU 427 H 0.12 0.58 0.34 -0.55 8.37 8.87 2oylA1 LEU 427 HA 0.14 0.27 0.83 -0.75 4.35 4.84 2oylA1 LEU 427 HB2 0.03 0.07 -0.02 -0.04 1.64 1.68 2oylA1 LEU 427 HB3 -0.04 -0.10 0.05 -0.04 1.64 1.51 2oylA1 LEU 427 HG 0.14 0.18 0.02 -0.04 1.64 1.93 2oylA1 LEU 427 HD13 -0.09 0.03 -0.31 -0.04 0.93 0.52 2oylA1 LEU 427 HD23 -0.08 -0.03 -0.38 -0.04 0.89 0.35 2oylA1 GLN 428 H 0.16 0.64 0.33 -0.55 8.47 9.04 2oylA1 GLN 428 HA 0.04 0.37 1.05 -0.75 4.36 5.07 2oylA1 GLN 428 HB2 0.06 -0.06 -0.08 -0.04 2.15 2.03 2oylA1 GLN 428 HB3 0.08 -0.06 0.03 -0.04 2.02 2.03 2oylA1 GLN 428 HG2 0.06 -0.00 -0.22 -0.04 2.40 2.20 2oylA1 GLN 428 HG3 0.03 0.10 -0.07 -0.04 2.39 2.42 2oylA1 GLN 428 HE21 0.02 -0.04 -0.10 -0.04 6.97 6.81 2oylA1 GLN 428 HE22 0.02 0.01 -0.12 -0.04 7.69 7.56 2oylA1 LEU 429 H 0.04 0.64 0.34 -0.55 8.37 8.83 2oylA1 LEU 429 HA 0.19 0.22 1.05 -0.75 4.35 5.06 2oylA1 LEU 429 HB2 -0.02 0.05 -0.14 -0.04 1.64 1.48 2oylA1 LEU 429 HB3 -0.03 -0.04 0.02 -0.04 1.64 1.54 2oylA1 LEU 429 HG -0.03 -0.03 -0.42 -0.04 1.64 1.11 2oylA1 LEU 429 HD13 -0.06 0.04 -0.03 -0.04 0.93 0.83 2oylA1 LEU 429 HD23 -0.15 -0.02 -0.16 -0.04 0.89 0.52 2oylA1 THR 430 H 0.11 0.74 0.39 -0.55 8.28 8.97 2oylA1 THR 430 HA 0.02 0.33 1.11 -0.75 4.39 5.09 2oylA1 THR 430 HB 0.06 -0.06 0.12 -0.04 4.32 4.39 2oylA1 THR 430 HG23 0.02 -0.00 -0.24 -0.04 1.22 0.95 2oylA1 ILE 431 H 0.00 0.62 0.30 -0.55 8.25 8.62 2oylA1 ILE 431 HA -0.02 0.26 0.88 -0.75 4.18 4.55 2oylA1 ILE 431 HB -0.02 -0.04 0.04 -0.04 1.89 1.83 2oylA1 ILE 431 HG12 -0.06 0.04 -0.38 -0.04 1.49 1.06 2oylA1 ILE 431 HG13 -0.03 0.01 -0.33 -0.04 1.21 0.82 2oylA1 ILE 431 HG23 -0.04 0.01 -0.51 -0.04 0.93 0.34 2oylA1 ILE 431 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.60 2oylA1 GLU 432 H -0.01 0.86 0.27 -0.55 8.60 9.17 2oylA1 GLU 432 HA 0.00 0.05 0.79 -0.75 4.29 4.38 2oylA1 GLU 432 HB2 0.02 0.01 0.14 -0.04 2.09 2.21 2oylA1 GLU 432 HB3 0.01 -0.08 0.26 -0.04 1.99 2.14 2oylA1 GLU 432 HG2 0.01 0.10 -0.06 -0.04 2.34 2.35 2oylA1 GLU 432 HG3 0.01 -0.07 0.06 -0.04 2.34 2.31 2oylA1 PRO 433 HA -0.02 0.16 0.17 -0.51 4.44 4.24 2oylA1 PRO 433 HB2 -0.01 -0.04 0.09 -0.04 2.28 2.28 2oylA1 PRO 433 HB3 -0.01 0.19 0.15 -0.04 2.02 2.31 2oylA1 PRO 433 HG2 -0.00 -0.03 0.04 -0.04 2.03 2.00 2oylA1 PRO 433 HG3 -0.00 0.07 -0.05 -0.04 2.03 2.00 2oylA1 PRO 433 HD2 0.00 -0.02 0.08 -0.04 3.68 3.70 2oylA1 PRO 433 HD3 -0.00 0.27 0.07 -0.04 3.65 3.95 2oylA1 ASP 434 H -0.01 0.32 0.07 -0.55 8.40 8.23 2oylA1 ASP 434 HA 0.00 0.08 0.72 -0.75 4.63 4.68 2oylA1 ASP 434 HB2 -0.00 0.12 -0.05 -0.04 2.71 2.74 2oylA1 ASP 434 HB3 -0.01 0.04 0.08 -0.04 2.70 2.77 2oylA1 ALA 435 H -0.00 0.19 0.10 -0.55 8.40 8.15 2oylA1 ALA 435 HA -0.00 0.11 0.35 -0.75 4.34 4.04 2oylA1 ALA 435 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 2oylA1 ALA 436 H 0.00 0.01 -0.36 -0.55 8.40 7.50 2oylA1 ALA 436 HA 0.00 0.06 0.39 -0.75 4.34 4.05 2oylA1 ALA 436 HB3 0.01 -0.00 0.03 -0.04 1.41 1.40 2oylA1 ILE 437 H -0.00 0.33 -0.30 -0.55 8.25 7.72 2oylA1 ILE 437 HA 0.00 0.08 0.55 -0.75 4.18 4.06 2oylA1 ILE 437 HB -0.01 0.11 0.08 -0.04 1.89 2.03 2oylA1 ILE 437 HG12 0.00 0.09 -0.06 -0.04 1.49 1.49 2oylA1 ILE 437 HG13 -0.00 -0.16 -0.04 -0.04 1.21 0.97 2oylA1 ILE 437 HG23 -0.01 0.03 -0.16 -0.04 0.93 0.75 2oylA1 ILE 437 HD13 -0.02 0.02 -0.14 -0.04 0.88 0.71 2oylA1 THR 438 H 0.00 0.09 0.24 -0.55 8.28 8.07 2oylA1 THR 438 HA -0.00 0.21 0.83 -0.75 4.39 4.66 2oylA1 THR 438 HB -0.00 -0.05 0.06 -0.04 4.32 4.29 2oylA1 THR 438 HG23 0.00 0.04 -0.06 -0.04 1.22 1.16 2oylA1 ALA 439 H -0.00 0.00 0.07 -0.55 8.40 7.93 2oylA1 ALA 439 HA -0.01 0.07 0.53 -0.75 4.34 4.18 2oylA1 ALA 439 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 2oylA1 PRO 440 HA -0.03 0.12 0.57 -0.51 4.44 4.59 2oylA1 PRO 440 HB2 -0.02 0.04 0.05 -0.04 2.28 2.30 2oylA1 PRO 440 HB3 -0.01 -0.03 -0.01 -0.04 2.02 1.92 2oylA1 PRO 440 HG2 -0.01 0.03 -0.06 -0.04 2.03 1.95 2oylA1 PRO 440 HG3 -0.00 -0.02 -0.00 -0.04 2.03 1.96 2oylA1 PRO 440 HD2 -0.01 0.03 0.16 -0.04 3.68 3.82 2oylA1 PRO 440 HD3 -0.01 0.13 0.18 -0.04 3.65 3.91 2oylA1 THR 441 H -0.05 0.31 0.30 -0.55 8.28 8.29 2oylA1 THR 441 HA -0.08 0.23 0.88 -0.75 4.39 4.68 2oylA1 THR 441 HB -0.08 -0.04 0.10 -0.04 4.32 4.26 2oylA1 THR 441 HG23 -0.13 0.02 -0.19 -0.04 1.22 0.88 2oylA1 GLU 442 H -0.10 0.69 0.37 -0.55 8.60 9.01 2oylA1 GLU 442 HA -0.06 0.28 0.94 -0.75 4.29 4.70 2oylA1 GLU 442 HB2 -0.04 0.04 -0.06 -0.04 2.09 1.99 2oylA1 GLU 442 HB3 -0.08 -0.09 0.19 -0.04 1.99 1.98 2oylA1 GLU 442 HG2 -0.05 0.04 -0.19 -0.04 2.34 2.10 2oylA1 GLU 442 HG3 -0.01 -0.03 -0.09 -0.04 2.34 2.16 2oylA1 ILE 443 H -0.08 0.64 0.37 -0.55 8.25 8.63 2oylA1 ILE 443 HA -0.27 0.09 1.08 -0.75 4.18 4.32 2oylA1 ILE 443 HB -0.19 -0.03 0.01 -0.04 1.89 1.63 2oylA1 ILE 443 HG12 -0.24 0.03 -0.21 -0.04 1.49 1.03 2oylA1 ILE 443 HG13 -0.18 -0.10 -0.64 -0.04 1.21 0.25 2oylA1 ILE 443 HG23 -0.28 0.01 -0.35 -0.04 0.93 0.27 2oylA1 ILE 443 HD13 -0.16 -0.01 -0.25 -0.04 0.88 0.41 2oylA1 TYR 444 H -0.34 0.62 0.36 -0.55 8.29 8.39 2oylA1 TYR 444 HA -0.09 0.31 0.98 -0.75 4.56 5.00 2oylA1 TYR 444 HB2 -0.29 0.03 0.10 -0.04 3.06 2.86 2oylA1 TYR 444 HB3 -0.55 -0.03 0.23 -0.04 2.98 2.58 2oylA1 TYR 444 HD2 0.12 0.08 -0.04 -0.04 7.15 7.27 2oylA1 TYR 444 HE2 -0.00 -0.01 -0.25 -0.04 6.85 6.54 2oylA1 LEU 445 H -0.31 0.61 0.22 -0.55 8.37 8.34 2oylA1 LEU 445 HA -0.60 0.16 0.81 -0.75 4.35 3.97 2oylA1 LEU 445 HB2 -0.33 -0.03 -0.00 -0.04 1.64 1.24 2oylA1 LEU 445 HB3 -1.07 0.04 -0.11 -0.04 1.64 0.46 2oylA1 LEU 445 HG -0.57 -0.03 -0.42 -0.04 1.64 0.58 2oylA1 LEU 445 HD13 -1.40 -0.03 -0.20 -0.04 0.93 -0.73 2oylA1 LEU 445 HD23 -0.91 0.05 -0.19 -0.04 0.89 -0.20 2oylA1 PRO 446 HA -0.10 0.11 0.43 -0.51 4.44 4.38 2oylA1 PRO 446 HB2 0.09 -0.21 -0.03 -0.04 2.28 2.09 2oylA1 PRO 446 HB3 0.13 0.14 -0.06 -0.04 2.02 2.20 2oylA1 PRO 446 HG2 0.12 0.01 0.08 -0.04 2.03 2.19 2oylA1 PRO 446 HG3 0.09 0.15 -0.26 -0.04 2.03 1.97 2oylA1 PRO 446 HD2 -0.09 0.08 0.13 -0.04 3.68 3.75 2oylA1 PRO 446 HD3 -0.42 0.23 -0.22 -0.04 3.65 3.20 2oylA1 GLU 447 H 0.09 0.19 0.14 -0.55 8.60 8.48 2oylA1 GLU 447 HA 0.18 0.30 0.24 -0.75 4.29 4.27 2oylA1 GLU 447 HB2 0.09 0.08 0.12 -0.04 2.09 2.34 2oylA1 GLU 447 HB3 0.08 -0.05 0.05 -0.04 1.99 2.02 2oylA1 GLU 447 HG2 0.07 -0.07 -0.09 -0.04 2.34 2.21 2oylA1 GLU 447 HG3 0.11 0.12 0.05 -0.04 2.34 2.58 2oylA1 ALA 448 H 0.09 0.09 -0.20 -0.55 8.40 7.83 2oylA1 ALA 448 HA 0.05 0.02 0.34 -0.75 4.34 4.00 2oylA1 ALA 448 HB3 0.05 0.00 0.06 -0.04 1.41 1.48 2oylA1 GLY 449 H 0.10 0.17 -0.25 -0.55 8.43 7.90 2oylA1 GLY 449 HA2 -0.11 -0.01 0.48 -0.51 4.01 3.86 2oylA1 GLY 449 HA3 -0.10 0.31 0.27 -0.51 4.01 3.98 2oylA1 PHE 450 H 0.23 0.28 -0.38 -0.55 8.34 7.91 2oylA1 PHE 450 HA 0.02 0.08 0.81 -0.75 4.62 4.77 2oylA1 PHE 450 HB2 0.05 0.17 -0.07 -0.04 3.15 3.25 2oylA1 PHE 450 HB3 0.02 -0.05 -0.07 -0.04 3.06 2.92 2oylA1 PHE 450 HD2 -0.13 0.06 -0.19 -0.04 7.28 6.98 2oylA1 PHE 450 HE2 -0.10 -0.02 -0.37 -0.04 7.38 6.84 2oylA1 PHE 450 HZ -0.08 -0.02 -0.44 -0.04 7.32 6.74 2oylA1 PRO 451 HA 0.12 0.13 0.44 -0.51 4.44 4.62 2oylA1 PRO 451 HB2 0.05 -0.09 0.03 -0.04 2.28 2.23 2oylA1 PRO 451 HB3 0.05 0.08 0.08 -0.04 2.02 2.19 2oylA1 PRO 451 HG2 0.04 -0.06 -0.02 -0.04 2.03 1.95 2oylA1 PRO 451 HG3 0.01 -0.00 0.01 -0.04 2.03 2.01 2oylA1 PRO 451 HD2 -0.02 0.08 0.04 -0.04 3.68 3.74 2oylA1 PRO 451 HD3 -0.02 0.22 -0.41 -0.04 3.65 3.40 2oylA1 GLY 452 H 0.18 0.09 -0.42 -0.55 8.43 7.73 2oylA1 GLY 452 HA2 0.15 0.16 0.81 -0.51 4.01 4.62 2oylA1 GLY 452 HA3 0.13 -0.10 0.34 -0.51 4.01 3.87 2oylA1 ASP 453 H 0.16 0.08 0.13 -0.55 8.40 8.21 2oylA1 ASP 453 HA 0.50 0.16 0.58 -0.75 4.63 5.12 2oylA1 ASP 453 HB2 0.16 -0.02 0.08 -0.04 2.71 2.88 2oylA1 ASP 453 HB3 0.11 -0.00 0.04 -0.04 2.70 2.81 2oylA1 VAL 454 H -0.04 0.12 0.16 -0.55 8.24 7.93 2oylA1 VAL 454 HA -0.03 0.26 0.95 -0.75 4.13 4.55 2oylA1 VAL 454 HB -0.31 0.06 -0.08 -0.04 2.12 1.76 2oylA1 VAL 454 HG13 -1.18 0.02 -0.21 -0.04 0.97 -0.44 2oylA1 VAL 454 HG23 -0.35 -0.03 -0.08 -0.04 0.95 0.45 2oylA1 HIS 455 H 0.08 0.95 0.24 -0.55 8.41 9.13 2oylA1 HIS 455 HA -0.03 0.08 0.78 -0.75 4.63 4.71 2oylA1 HIS 455 HB2 -0.01 -0.04 -0.12 -0.04 3.26 3.05 2oylA1 HIS 455 HB3 -0.01 0.05 -0.01 -0.04 3.20 3.19 2oylA1 HIS 455 HD2 -0.01 -0.01 0.04 -0.04 6.97 6.94 2oylA1 HIS 455 HE1 -0.01 -0.03 -0.09 -0.04 7.75 7.58 2oylA1 VAL 456 H -0.30 0.19 0.08 -0.55 8.24 7.66 2oylA1 VAL 456 HA -0.18 0.38 1.06 -0.75 4.13 4.64 2oylA1 VAL 456 HB -0.14 -0.04 0.04 -0.04 2.12 1.94 2oylA1 VAL 456 HG13 -0.11 -0.01 -0.30 -0.04 0.97 0.50 2oylA1 VAL 456 HG23 -0.17 -0.01 -0.28 -0.04 0.95 0.44 2oylA1 GLU 457 H -0.15 0.70 0.36 -0.55 8.60 8.97 2oylA1 GLU 457 HA -0.13 0.11 0.95 -0.75 4.29 4.47 2oylA1 GLU 457 HB2 -0.05 0.01 0.18 -0.04 2.09 2.19 2oylA1 GLU 457 HB3 -0.04 -0.00 0.09 -0.04 1.99 2.00 2oylA1 GLU 457 HG2 -0.16 0.03 -0.07 -0.04 2.34 2.10 2oylA1 GLU 457 HG3 -0.11 0.04 -0.12 -0.04 2.34 2.11 2oylA1 GLY 458 H -0.06 0.14 0.17 -0.55 8.43 8.13 2oylA1 GLY 458 HA2 -0.03 -0.03 0.37 -0.51 4.01 3.81 2oylA1 GLY 458 HA3 -0.03 0.40 0.63 -0.51 4.01 4.49 2oylA1 ALA 459 H -0.07 0.21 -0.28 -0.55 8.40 7.71 2oylA1 ALA 459 HA -0.04 0.17 0.55 -0.75 4.34 4.27 2oylA1 ALA 459 HB3 -0.06 0.01 -0.22 -0.04 1.41 1.11 2oylA1 ASP 460 H -0.03 0.64 0.29 -0.55 8.40 8.75 2oylA1 ASP 460 HA -0.04 0.11 0.85 -0.75 4.63 4.80 2oylA1 ASP 460 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.75 2oylA1 ASP 460 HB3 -0.02 0.08 -0.01 -0.04 2.70 2.71 2oylA1 VAL 461 H -0.03 0.14 0.13 -0.55 8.24 7.93 2oylA1 VAL 461 HA -0.03 0.13 0.62 -0.75 4.13 4.10 2oylA1 VAL 461 HB 0.00 -0.03 0.11 -0.04 2.12 2.16 2oylA1 VAL 461 HG13 0.04 0.02 -0.23 -0.04 0.97 0.76 2oylA1 VAL 461 HG23 -0.07 0.01 -0.03 -0.04 0.95 0.82 2oylA1 VAL 462 H 0.00 0.71 0.43 -0.55 8.24 8.83 2oylA1 VAL 462 HA 0.01 0.11 0.77 -0.75 4.13 4.26 2oylA1 VAL 462 HB 0.01 0.00 -0.07 -0.04 2.12 2.02 2oylA1 VAL 462 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 2oylA1 VAL 462 HG23 -0.01 0.01 -0.20 -0.04 0.95 0.71 2oylA1 GLY 463 H 0.05 0.46 0.33 -0.55 8.43 8.73 2oylA1 GLY 463 HA2 0.08 0.10 0.49 -0.51 4.01 4.16 2oylA1 GLY 463 HA3 0.06 0.04 0.33 -0.51 4.01 3.93 2oylA1 TRP 464 H 0.17 0.22 0.05 -0.55 7.97 7.87 2oylA1 TRP 464 HA -0.04 0.22 0.78 -0.75 4.62 4.82 2oylA1 TRP 464 HB2 -0.03 0.04 -0.03 -0.04 3.23 3.17 2oylA1 TRP 464 HB3 -0.01 -0.05 0.10 -0.04 3.23 3.23 2oylA1 TRP 464 HD1 0.01 -0.11 0.02 -0.04 7.22 7.10 2oylA1 TRP 464 HE1 0.03 0.55 0.14 -0.04 10.20 10.88 2oylA1 TRP 464 HE3 -0.07 0.03 -0.31 -0.04 7.59 7.21 2oylA1 TRP 464 HZ2 0.00 0.21 -0.13 -0.04 7.44 7.48 2oylA1 TRP 464 HZ3 -0.12 0.05 -0.74 -0.04 7.13 6.29 2oylA1 TRP 464 HH2 -0.15 0.21 -0.13 -0.04 7.19 7.09 2oylA1 ASP 465 H 0.05 0.77 0.10 -0.55 8.40 8.77 2oylA1 ASP 465 HA -0.30 0.07 0.79 -0.75 4.63 4.44 2oylA1 ASP 465 HB2 -0.06 0.08 0.08 -0.04 2.71 2.77 2oylA1 ASP 465 HB3 -0.07 0.01 0.24 -0.04 2.70 2.84 2oylA1 ARG 466 H -0.56 0.22 0.16 -0.55 8.46 7.73 2oylA1 ARG 466 HA -1.09 0.23 0.31 -0.75 4.34 3.04 2oylA1 ARG 466 HB2 -0.32 -0.07 0.04 -0.04 1.90 1.51 2oylA1 ARG 466 HB3 -0.30 0.12 0.09 -0.04 1.80 1.67 2oylA1 ARG 466 HG2 -1.29 0.12 -0.11 -0.04 1.67 0.35 2oylA1 ARG 466 HG3 -0.81 0.00 0.00 -0.04 1.67 0.82 2oylA1 ARG 466 HD2 -0.15 -0.08 -0.01 -0.04 3.22 2.94 2oylA1 ARG 466 HD3 -0.04 0.14 -0.05 -0.04 3.22 3.23 2oylA1 GLN 467 H -0.23 -0.08 -0.24 -0.55 8.47 7.37 2oylA1 GLN 467 HA -0.06 0.00 0.75 -0.75 4.36 4.29 2oylA1 GLN 467 HB2 -0.08 0.00 0.06 -0.04 2.15 2.09 2oylA1 GLN 467 HB3 -0.06 -0.10 0.10 -0.04 2.02 1.92 2oylA1 GLN 467 HG2 0.01 0.07 -0.22 -0.04 2.40 2.22 2oylA1 GLN 467 HG3 -0.01 0.03 0.02 -0.04 2.39 2.38 2oylA1 GLN 467 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 2oylA1 GLN 467 HE22 -0.00 0.05 -0.06 -0.04 7.69 7.64 2oylA1 SER 468 H -0.06 -0.02 -0.01 -0.55 8.46 7.83 2oylA1 SER 468 HA 0.21 0.18 0.57 -0.75 4.49 4.69 2oylA1 SER 468 HB2 0.11 0.14 0.07 -0.04 3.95 4.23 2oylA1 SER 468 HB3 0.03 -0.06 0.08 -0.04 3.93 3.94 2oylA1 ARG 469 H -0.11 0.04 -0.38 -0.55 8.46 7.45 2oylA1 ARG 469 HA -0.04 0.06 0.21 -0.75 4.34 3.82 2oylA1 ARG 469 HB2 0.35 0.20 0.10 -0.04 1.90 2.51 2oylA1 ARG 469 HB3 0.11 0.15 0.15 -0.04 1.80 2.17 2oylA1 ARG 469 HG2 0.12 0.04 -0.53 -0.04 1.67 1.25 2oylA1 ARG 469 HG3 0.18 -0.04 -0.10 -0.04 1.67 1.67 2oylA1 ARG 469 HD2 -0.06 -0.07 -0.25 -0.04 3.22 2.80 2oylA1 ARG 469 HD3 0.04 -0.05 -0.02 -0.04 3.22 3.15 2oylA1 LEU 470 H 0.08 -0.03 -0.15 -0.55 8.37 7.72 2oylA1 LEU 470 HA 0.17 0.42 0.91 -0.75 4.35 5.11 2oylA1 LEU 470 HB2 0.08 -0.18 0.06 -0.04 1.64 1.56 2oylA1 LEU 470 HB3 0.07 0.02 -0.08 -0.04 1.64 1.61 2oylA1 LEU 470 HG 0.16 -0.01 -0.29 -0.04 1.64 1.46 2oylA1 LEU 470 HD13 0.05 -0.00 -0.08 -0.04 0.93 0.85 2oylA1 LEU 470 HD23 0.16 0.05 -0.24 -0.04 0.89 0.82 2oylA1 LEU 471 H 0.12 0.75 0.32 -0.55 8.37 9.01 2oylA1 LEU 471 HA 0.34 0.09 0.94 -0.75 4.35 4.97 2oylA1 LEU 471 HB2 -0.45 -0.01 -0.00 -0.04 1.64 1.14 2oylA1 LEU 471 HB3 -0.21 0.04 0.08 -0.04 1.64 1.51 2oylA1 LEU 471 HG -0.12 0.00 -0.42 -0.04 1.64 1.06 2oylA1 LEU 471 HD13 -0.21 0.03 -0.00 -0.04 0.93 0.70 2oylA1 LEU 471 HD23 -0.34 -0.01 -0.20 -0.04 0.89 0.30 2oylA1 THR 472 H 0.08 0.69 0.37 -0.55 8.28 8.87 2oylA1 THR 472 HA -0.02 0.51 1.12 -0.75 4.39 5.24 2oylA1 THR 472 HB -0.00 0.01 -0.01 -0.04 4.32 4.29 2oylA1 THR 472 HG23 0.01 0.01 -0.19 -0.04 1.22 1.01 2oylA1 VAL 473 H -0.05 0.67 0.30 -0.55 8.24 8.61 2oylA1 VAL 473 HA -0.03 0.12 1.06 -0.75 4.13 4.52 2oylA1 VAL 473 HB -0.06 -0.01 -0.10 -0.04 2.12 1.91 2oylA1 VAL 473 HG13 -0.09 -0.02 -0.38 -0.04 0.97 0.44 2oylA1 VAL 473 HG23 -0.08 0.02 -0.20 -0.04 0.95 0.65 2oylA1 ARG 474 H -0.03 0.62 0.32 -0.55 8.46 8.81 2oylA1 ARG 474 HA -0.03 0.16 0.97 -0.75 4.34 4.69 2oylA1 ARG 474 HB2 -0.02 -0.01 -0.09 -0.04 1.90 1.75 2oylA1 ARG 474 HB3 -0.02 -0.08 0.06 -0.04 1.80 1.72 2oylA1 ARG 474 HG2 -0.02 -0.01 -0.14 -0.04 1.67 1.47 2oylA1 ARG 474 HG3 -0.02 0.10 0.04 -0.04 1.67 1.75 2oylA1 ARG 474 HD2 -0.01 -0.07 -0.06 -0.04 3.22 3.04 2oylA1 ARG 474 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 2oylA1 THR 475 H -0.03 0.28 0.18 -0.55 8.28 8.16 2oylA1 THR 475 HA -0.03 0.15 0.95 -0.75 4.39 4.71 2oylA1 THR 475 HB -0.02 0.12 0.06 -0.04 4.32 4.44 2oylA1 THR 475 HG23 -0.04 0.02 -0.16 -0.04 1.22 1.00 2oylA1 PRO 476 HA -0.01 0.07 0.58 -0.51 4.44 4.57 2oylA1 PRO 476 HB2 -0.01 -0.14 -0.01 -0.04 2.28 2.08 2oylA1 PRO 476 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 2oylA1 PRO 476 HG2 -0.01 0.08 0.04 -0.04 2.03 2.10 2oylA1 PRO 476 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 2oylA1 PRO 476 HD2 -0.02 0.20 0.25 -0.04 3.68 4.06 2oylA1 PRO 476 HD3 -0.02 0.10 0.16 -0.04 3.65 3.85 2oylA1 ALA 477 H -0.01 0.10 0.19 -0.55 8.40 8.14 2oylA1 ALA 477 HA -0.01 0.27 0.87 -0.75 4.34 4.72 2oylA1 ALA 477 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.38 2oylA1 ASP 478 H -0.00 0.06 0.01 -0.55 8.40 7.91 2oylA1 ASP 478 HA -0.00 0.24 0.83 -0.75 4.63 4.94 2oylA1 ASP 478 HB2 -0.00 0.03 0.17 -0.04 2.71 2.87 2oylA1 ASP 478 HB3 -0.00 -0.01 0.01 -0.04 2.70 2.66 2oylA1 SER 479 H -0.00 0.23 -0.31 -0.55 8.46 7.83 2oylA1 SER 479 HA -0.00 0.19 0.86 -0.75 4.49 4.78 2oylA1 SER 479 HB2 -0.01 0.05 -0.05 -0.04 3.95 3.90 2oylA1 SER 479 HB3 -0.00 0.03 0.12 -0.04 3.93 4.04 2oylA1 GLY 480 H -0.00 0.05 -0.15 -0.55 8.43 7.78 2oylA1 GLY 480 HA2 0.00 0.01 0.29 -0.51 4.01 3.80 2oylA1 GLY 480 HA3 0.00 0.09 0.57 -0.51 4.01 4.16 2oylA1 ASN 481 H 0.00 0.03 0.17 -0.55 8.53 8.19 2oylA1 ASN 481 HA 0.00 0.29 0.62 -0.75 4.76 4.91 2oylA1 ASN 481 HB2 0.01 -0.07 0.11 -0.04 2.88 2.89 2oylA1 ASN 481 HB3 0.01 0.01 -0.08 -0.04 2.79 2.68 2oylA1 ASN 481 HD21 0.02 0.02 -0.01 -0.04 7.03 7.01 2oylA1 ASN 481 HD22 0.02 -0.01 -0.05 -0.04 7.74 7.65 2oylA1 VAL 482 H -0.00 0.51 0.38 -0.55 8.24 8.58 2oylA1 VAL 482 HA -0.01 0.13 0.88 -0.75 4.13 4.39 2oylA1 VAL 482 HB -0.02 -0.03 0.15 -0.04 2.12 2.17 2oylA1 VAL 482 HG13 -0.02 -0.04 -0.08 -0.04 0.97 0.79 2oylA1 VAL 482 HG23 -0.01 0.06 -0.07 -0.04 0.95 0.89 2oylA1 THR 483 H -0.00 0.17 0.19 -0.55 8.28 8.09 2oylA1 THR 483 HA 0.01 0.32 1.17 -0.75 4.39 5.14 2oylA1 THR 483 HB 0.00 -0.05 0.11 -0.04 4.32 4.34 2oylA1 THR 483 HG23 0.02 -0.01 -0.25 -0.04 1.22 0.94 2oylA1 VAL 484 H -0.01 0.81 0.37 -0.55 8.24 8.86 2oylA1 VAL 484 HA -0.04 0.28 0.89 -0.75 4.13 4.52 2oylA1 VAL 484 HB -0.05 -0.03 0.05 -0.04 2.12 2.06 2oylA1 VAL 484 HG13 -0.08 -0.02 -0.27 -0.04 0.97 0.56 2oylA1 VAL 484 HG23 -0.04 0.03 -0.27 -0.04 0.95 0.63 2oylA1 THR 485 H -0.04 0.62 0.33 -0.55 8.28 8.64 2oylA1 THR 485 HA 0.00 0.30 1.15 -0.75 4.39 5.09 2oylA1 THR 485 HB -0.01 -0.10 0.14 -0.04 4.32 4.31 2oylA1 THR 485 HG23 0.03 0.00 -0.14 -0.04 1.22 1.08 2oylA1 VAL 486 H 0.01 0.82 0.37 -0.55 8.24 8.89 2oylA1 VAL 486 HA -0.05 0.26 1.05 -0.75 4.13 4.64 2oylA1 VAL 486 HB -0.10 -0.03 0.09 -0.04 2.12 2.05 2oylA1 VAL 486 HG13 -0.25 -0.00 -0.21 -0.04 0.97 0.47 2oylA1 VAL 486 HG23 -0.15 -0.00 -0.25 -0.04 0.95 0.51 2oylA1 THR 487 H 0.09 0.64 0.38 -0.55 8.28 8.84 2oylA1 THR 487 HA 0.13 0.28 0.82 -0.75 4.39 4.86 2oylA1 THR 487 HB 0.00 0.09 0.15 -0.04 4.32 4.52 2oylA1 THR 487 HG23 0.06 -0.03 -0.16 -0.04 1.22 1.05 2oylA1 PRO 488 HA 0.06 0.10 0.56 -0.51 4.44 4.66 2oylA1 PRO 488 HB2 -0.13 0.02 0.03 -0.04 2.28 2.17 2oylA1 PRO 488 HB3 -0.21 0.05 0.23 -0.04 2.02 2.04 2oylA1 PRO 488 HG2 -0.31 -0.05 0.18 -0.04 2.03 1.82 2oylA1 PRO 488 HG3 -0.93 0.20 0.18 -0.04 2.03 1.44 2oylA1 PRO 488 HD2 -0.14 -0.01 0.24 -0.04 3.68 3.72 2oylA1 PRO 488 HD3 -0.30 0.43 0.35 -0.04 3.65 4.09 2oylA1 ALA 489 H 0.06 0.52 0.14 -0.55 8.40 8.57 2oylA1 ALA 489 HA 0.03 -0.01 0.33 -0.75 4.34 3.93 2oylA1 ALA 489 HB3 0.05 -0.04 -0.11 -0.04 1.41 1.28 2oylA1 ALA 490 H -0.04 0.03 0.03 -0.55 8.40 7.88 2oylA1 ALA 490 HA -0.04 0.18 0.23 -0.75 4.34 3.95 2oylA1 ALA 490 HB3 -0.06 0.01 0.06 -0.04 1.41 1.38