============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TRP 6 1.040 92.908 98.774 275.417 -99.200 -91.000 TRP6 6 1.020 93.503 100.996 275.922 -99.200 -91.000 PHE 26 1.000 77.599 91.580 281.269 -99.200 -91.000 TYR 29 0.840 83.781 92.422 278.447 -99.200 -91.000 PHE 31 1.000 94.774 87.737 277.161 -99.200 -91.000 PHE 40 1.000 92.087 84.832 288.938 -99.200 -91.000 PHE 45 1.000 92.908 70.534 291.983 -99.200 -91.000 TRP 50 1.040 87.827 71.527 300.996 -99.200 -91.000 TRP6 50 1.020 87.882 70.336 303.025 -99.200 -91.000 PHE 54 1.000 81.607 73.664 299.084 -99.200 -91.000 PHE 69 1.000 83.027 82.995 288.393 -99.200 -91.000 TYR 76 0.840 93.857 95.534 267.217 -99.200 -91.000 PHE 94 1.000 90.005 89.658 275.970 -99.200 -91.000 TRP 117 1.040 82.370 72.558 305.888 -99.200 -91.000 TRP6 117 1.020 81.930 73.048 303.628 -99.200 -91.000 HIS 120 0.900 84.975 71.487 312.639 -99.200 -91.000 TRP 141 1.040 90.531 52.687 307.831 -99.200 -91.000 TRP6 141 1.020 91.243 54.948 307.934 -99.200 -91.000 PHE 147 1.000 93.728 57.610 318.779 -99.200 -91.000 TYR 161 0.840 78.147 66.399 307.496 -99.200 -91.000 PHE 165 1.000 84.707 67.113 307.517 -99.200 -91.000 TYR 166 0.840 88.538 57.529 304.008 -99.200 -91.000 HIS 171 0.900 89.999 63.321 296.390 -99.200 -91.000 TYR 173 0.840 95.317 65.167 305.093 -99.200 -91.000 HIS 191 0.900 96.622 56.465 292.745 -99.200 -91.000 PHE 200 1.000 109.019 67.359 291.695 -99.200 -91.000 PHE 243 1.000 124.496 102.380 305.825 -99.200 -91.000 TYR 252 0.840 124.051 104.339 324.843 -99.200 -91.000 PHE 256 1.000 129.384 102.775 335.970 -99.200 -91.000 TRP 264 1.040 127.780 108.714 322.543 -99.200 -91.000 TRP6 264 1.020 126.532 108.385 324.525 -99.200 -91.000 PHE 268 1.000 130.777 119.307 333.622 -99.200 -91.000 TYR 280 0.840 112.581 122.302 339.164 -99.200 -91.000 TYR 285 0.840 115.471 122.244 344.342 -99.200 -91.000 TYR 318 0.840 116.922 107.310 352.070 -99.200 -91.000 PHE 331 1.000 119.226 114.707 330.769 -99.200 -91.000 PHE 375 1.000 117.091 107.290 343.107 -99.200 -91.000 HIS 379 0.900 111.930 104.588 332.717 -99.200 -91.000 PHE 384 1.000 120.325 117.860 321.498 -99.200 -91.000 TYR 394 0.840 132.729 125.063 324.201 -99.200 -91.000 TYR 396 0.840 129.501 119.806 327.883 -99.200 -91.000 PHE 401 1.000 120.436 112.261 344.025 -99.200 -91.000 PHE 412 1.000 134.682 113.430 351.565 -99.200 -91.000 TYR 434 0.840 132.493 107.136 312.081 -99.200 -91.000 HIS 471 0.900 124.093 97.233 304.838 -99.200 -91.000 HIS 505 0.900 152.272 84.277 302.097 -99.200 -91.000 TYR 520 0.840 148.945 78.616 298.331 -99.200 -91.000 TRP 524 1.040 142.630 76.573 300.512 -99.200 -91.000 TRP6 524 1.020 140.671 77.493 299.584 -99.200 -91.000 PHE 534 1.000 130.663 89.057 308.434 -99.200 -91.000 PHE 595 1.000 100.839 57.826 317.855 -99.200 -91.000 PHE 596 1.000 101.402 56.181 312.502 -99.200 -91.000 TRP 603 1.040 91.558 53.664 321.773 -99.200 -91.000 TRP6 603 1.020 93.580 54.741 322.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iylR1 PRO 43 HA 0.03 -0.01 0.22 -0.51 4.44 4.16 3iylR1 PRO 43 HB2 -0.41 -0.08 -0.10 -0.04 2.28 1.66 3iylR1 PRO 43 HB3 -0.13 0.15 0.16 -0.04 2.02 2.15 3iylR1 PRO 43 HG2 -0.30 -0.09 -0.01 -0.04 2.03 1.58 3iylR1 PRO 43 HG3 -0.18 0.06 -0.00 -0.04 2.03 1.87 3iylR1 PRO 43 HD2 0.03 -0.05 0.05 -0.04 3.68 3.67 3iylR1 PRO 43 HD3 -0.01 0.05 0.06 -0.04 3.65 3.71 3iylR1 THR 44 H 0.11 0.48 0.14 -0.55 8.28 8.47 3iylR1 THR 44 HA 0.33 0.04 0.46 -0.75 4.39 4.46 3iylR1 THR 44 HB 0.10 -0.03 -0.14 -0.04 4.32 4.20 3iylR1 THR 44 HG23 0.09 -0.01 0.07 -0.04 1.22 1.33 3iylR1 GLY 45 H 0.18 0.11 0.09 -0.55 8.43 8.26 3iylR1 GLY 45 HA2 0.19 -0.00 0.31 -0.51 4.01 3.99 3iylR1 GLY 45 HA3 0.25 0.22 0.38 -0.51 4.01 4.35 3iylR1 LYS 46 H 0.31 0.13 0.20 -0.55 8.42 8.49 3iylR1 LYS 46 HA 0.26 0.06 0.73 -0.75 4.32 4.61 3iylR1 LYS 46 HB2 -0.14 -0.03 -0.06 -0.04 1.87 1.60 3iylR1 LYS 46 HB3 0.01 0.05 -0.04 -0.04 1.79 1.77 3iylR1 LYS 46 HG2 0.13 -0.11 0.08 -0.04 1.46 1.52 3iylR1 LYS 46 HG3 0.08 0.03 0.09 -0.04 1.46 1.62 3iylR1 LYS 46 HD2 0.00 0.01 0.00 -0.04 1.69 1.67 3iylR1 LYS 46 HD3 -0.08 -0.03 -0.04 -0.04 1.68 1.49 3iylR1 LYS 46 HE2 -0.01 -0.01 -0.11 -0.04 2.99 2.82 3iylR1 LYS 46 HE3 0.07 -0.02 -0.12 -0.04 2.99 2.89 3iylR1 LEU 47 H 0.24 0.66 0.26 -0.55 8.37 8.99 3iylR1 LEU 47 HA 0.49 0.12 0.69 -0.75 4.35 4.90 3iylR1 LEU 47 HB2 0.03 -0.01 -0.19 -0.04 1.64 1.43 3iylR1 LEU 47 HB3 -0.13 -0.00 -0.05 -0.04 1.64 1.42 3iylR1 LEU 47 HG -0.04 -0.01 -0.69 -0.04 1.64 0.86 3iylR1 LEU 47 HD13 -0.30 0.01 -0.34 -0.04 0.93 0.25 3iylR1 LEU 47 HD23 -0.42 -0.02 -0.10 -0.04 0.89 0.30 3iylR1 TRP 48 H 0.59 1.06 0.43 -0.55 7.97 9.50 3iylR1 TRP 48 HA 0.04 0.03 0.95 -0.75 4.62 4.88 3iylR1 TRP 48 HB2 0.10 0.04 -0.10 -0.04 3.23 3.23 3iylR1 TRP 48 HB3 0.06 -0.22 -0.17 -0.04 3.23 2.86 3iylR1 TRP 48 HD1 0.09 -0.01 0.01 -0.04 7.22 7.27 3iylR1 TRP 48 HE1 0.08 0.52 -0.07 -0.04 10.20 10.69 3iylR1 TRP 48 HE3 0.03 -0.03 -0.21 -0.04 7.59 7.34 3iylR1 TRP 48 HZ2 0.04 0.28 -0.63 -0.04 7.44 7.09 3iylR1 TRP 48 HZ3 0.02 0.07 -0.02 -0.04 7.13 7.16 3iylR1 TRP 48 HH2 0.03 0.12 0.03 -0.04 7.19 7.33 3iylR1 ARG 49 H 0.21 0.50 0.28 -0.55 8.46 8.89 3iylR1 ARG 49 HA 0.17 0.12 0.75 -0.75 4.34 4.64 3iylR1 ARG 49 HB2 0.04 -0.04 -0.04 -0.04 1.90 1.82 3iylR1 ARG 49 HB3 0.04 0.08 -0.04 -0.04 1.80 1.83 3iylR1 ARG 49 HG2 -0.02 -0.03 0.30 -0.04 1.67 1.88 3iylR1 ARG 49 HG3 -0.04 -0.03 -0.16 -0.04 1.67 1.41 3iylR1 ARG 49 HD2 -0.03 -0.01 0.05 -0.04 3.22 3.20 3iylR1 ARG 49 HD3 -0.09 0.19 0.17 -0.04 3.22 3.45 3iylR1 PRO 50 HA 0.11 0.40 0.62 -0.51 4.44 5.06 3iylR1 PRO 50 HB2 0.07 -0.12 0.01 -0.04 2.28 2.20 3iylR1 PRO 50 HB3 0.08 0.18 -0.23 -0.04 2.02 2.02 3iylR1 PRO 50 HG2 0.17 0.13 0.00 -0.04 2.03 2.29 3iylR1 PRO 50 HG3 0.28 -0.01 0.01 -0.04 2.03 2.26 3iylR1 PRO 50 HD2 0.08 0.12 0.16 -0.04 3.68 4.00 3iylR1 PRO 50 HD3 0.18 0.09 0.25 -0.04 3.65 4.12 3iylR1 VAL 51 H 0.08 0.24 0.26 -0.55 8.24 8.27 3iylR1 VAL 51 HA 0.04 0.05 0.39 -0.75 4.13 3.86 3iylR1 VAL 51 HB 0.06 0.05 -0.04 -0.04 2.12 2.15 3iylR1 VAL 51 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.78 3iylR1 VAL 51 HG23 0.03 0.00 -0.01 -0.04 0.95 0.93 3iylR1 GLY 52 H 0.04 0.22 -0.08 -0.55 8.43 8.07 3iylR1 GLY 52 HA2 0.02 0.08 0.49 -0.51 4.01 4.09 3iylR1 GLY 52 HA3 0.03 -0.03 0.33 -0.51 4.01 3.82 3iylR1 THR 53 H 0.04 0.26 -0.78 -0.55 8.28 7.25 3iylR1 THR 53 HA 0.03 0.08 0.29 -0.75 4.39 4.04 3iylR1 THR 53 HB 0.02 0.21 0.11 -0.04 4.32 4.61 3iylR1 THR 53 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.16 3iylR1 SER 54 H 0.03 0.11 0.08 -0.55 8.46 8.13 3iylR1 SER 54 HA 0.03 0.01 0.36 -0.75 4.49 4.13 3iylR1 SER 54 HB2 0.02 0.09 -0.00 -0.04 3.95 4.02 3iylR1 SER 54 HB3 0.02 -0.00 0.09 -0.04 3.93 3.99 3iylR1 VAL 55 H 0.02 0.16 0.25 -0.55 8.24 8.13 3iylR1 VAL 55 HA 0.03 -0.02 0.42 -0.75 4.13 3.80 3iylR1 VAL 55 HB 0.01 -0.01 0.13 -0.04 2.12 2.20 3iylR1 VAL 55 HG13 0.01 0.02 0.11 -0.04 0.97 1.07 3iylR1 VAL 55 HG23 -0.00 -0.03 -0.16 -0.04 0.95 0.72 3iylR1 ALA 56 H 0.03 0.18 0.20 -0.55 8.40 8.27 3iylR1 ALA 56 HA 0.02 0.07 0.79 -0.75 4.34 4.47 3iylR1 ALA 56 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 3iylR1 THR 57 H -0.02 0.09 0.03 -0.55 8.28 7.83 3iylR1 THR 57 HA -0.08 0.30 0.79 -0.75 4.39 4.64 3iylR1 THR 57 HB -0.02 -0.10 -0.03 -0.04 4.32 4.13 3iylR1 THR 57 HG23 -0.04 -0.06 0.05 -0.04 1.22 1.14 3iylR1 ILE 58 H -0.06 0.23 0.05 -0.55 8.25 7.92 3iylR1 ILE 58 HA -0.10 0.15 0.32 -0.75 4.18 3.79 3iylR1 ILE 58 HB -0.05 0.02 0.15 -0.04 1.89 1.97 3iylR1 ILE 58 HG12 -0.12 0.14 0.04 -0.04 1.49 1.51 3iylR1 ILE 58 HG13 -0.09 -0.04 0.04 -0.04 1.21 1.08 3iylR1 ILE 58 HG23 -0.07 -0.01 0.07 -0.04 0.93 0.88 3iylR1 ILE 58 HD13 -0.07 0.01 0.04 -0.04 0.88 0.82 3iylR1 ASP 59 H -0.02 0.21 -0.40 -0.55 8.40 7.65 3iylR1 ASP 59 HA 0.03 0.07 0.41 -0.75 4.63 4.39 3iylR1 ASP 59 HB2 0.02 0.04 -0.01 -0.04 2.71 2.72 3iylR1 ASP 59 HB3 0.01 0.19 0.11 -0.04 2.70 2.97 3iylR1 SER 60 H 0.00 0.03 -0.04 -0.55 8.46 7.90 3iylR1 SER 60 HA 0.04 0.23 0.70 -0.75 4.49 4.70 3iylR1 SER 60 HB2 0.03 0.08 0.18 -0.04 3.95 4.19 3iylR1 SER 60 HB3 0.01 -0.06 0.12 -0.04 3.93 3.96 3iylR1 LEU 61 H 0.07 -0.06 -0.58 -0.55 8.37 7.26 3iylR1 LEU 61 HA 0.16 0.19 0.55 -0.75 4.35 4.49 3iylR1 LEU 61 HB2 0.15 -0.08 -0.10 -0.04 1.64 1.57 3iylR1 LEU 61 HB3 0.33 -0.10 -0.05 -0.04 1.64 1.78 3iylR1 LEU 61 HG -0.04 0.20 -0.04 -0.04 1.64 1.72 3iylR1 LEU 61 HD13 -0.20 0.00 -0.17 -0.04 0.93 0.52 3iylR1 LEU 61 HD23 0.08 0.01 -0.27 -0.04 0.89 0.67 3iylR1 ALA 62 H 0.36 0.12 0.07 -0.55 8.40 8.39 3iylR1 ALA 62 HA 0.20 -0.02 0.36 -0.75 4.34 4.12 3iylR1 ALA 62 HB3 0.05 0.11 0.04 -0.04 1.41 1.57 3iylR1 ILE 63 H -0.47 0.11 0.09 -0.55 8.25 7.43 3iylR1 ILE 63 HA -0.88 0.09 0.35 -0.75 4.18 2.98 3iylR1 ILE 63 HB -0.39 -0.02 0.13 -0.04 1.89 1.56 3iylR1 ILE 63 HG12 -1.72 -0.13 0.07 -0.04 1.49 -0.34 3iylR1 ILE 63 HG13 -0.67 0.03 0.03 -0.04 1.21 0.56 3iylR1 ILE 63 HG23 -0.36 0.02 -0.21 -0.04 0.93 0.34 3iylR1 ILE 63 HD13 -1.48 0.03 -0.11 -0.04 0.88 -0.72 3iylR1 VAL 64 H -0.11 0.40 0.43 -0.55 8.24 8.41 3iylR1 VAL 64 HA -0.01 0.09 0.45 -0.75 4.13 3.91 3iylR1 VAL 64 HB 0.00 -0.04 0.19 -0.04 2.12 2.23 3iylR1 VAL 64 HG13 -0.02 -0.00 -0.04 -0.04 0.97 0.87 3iylR1 VAL 64 HG23 0.01 -0.02 -0.12 -0.04 0.95 0.77 3iylR1 SER 65 H -0.04 0.40 0.33 -0.55 8.46 8.60 3iylR1 SER 65 HA 0.02 0.12 0.72 -0.75 4.49 4.59 3iylR1 SER 65 HB2 -0.08 -0.03 -0.02 -0.04 3.95 3.78 3iylR1 SER 65 HB3 -0.04 0.03 0.05 -0.04 3.93 3.94 3iylR1 ASP 66 H 0.02 0.28 0.27 -0.55 8.40 8.42 3iylR1 ASP 66 HA 0.02 0.11 0.32 -0.75 4.63 4.33 3iylR1 ASP 66 HB2 0.07 -0.06 0.24 -0.04 2.71 2.92 3iylR1 ASP 66 HB3 0.11 0.39 -0.08 -0.04 2.70 3.08 3iylR1 ARG 67 H -0.02 0.22 0.15 -0.55 8.46 8.27 3iylR1 ARG 67 HA -0.10 0.09 0.34 -0.75 4.34 3.92 3iylR1 ARG 67 HB2 -0.26 0.06 0.13 -0.04 1.90 1.79 3iylR1 ARG 67 HB3 -0.12 0.02 0.16 -0.04 1.80 1.82 3iylR1 ARG 67 HG2 -0.08 -0.03 0.05 -0.04 1.67 1.56 3iylR1 ARG 67 HG3 -0.63 0.02 -0.23 -0.04 1.67 0.79 3iylR1 ARG 67 HD2 -0.14 0.02 0.01 -0.04 3.22 3.06 3iylR1 ARG 67 HD3 -0.39 0.02 -0.05 -0.04 3.22 2.76 3iylR1 PHE 68 H 0.12 0.03 -0.61 -0.55 8.34 7.33 3iylR1 PHE 68 HA -0.03 0.25 0.91 -0.75 4.62 5.00 3iylR1 PHE 68 HB2 0.01 0.03 -0.06 -0.04 3.15 3.08 3iylR1 PHE 68 HB3 -0.11 -0.14 -0.02 -0.04 3.06 2.75 3iylR1 PHE 68 HD2 0.09 -0.03 -0.03 -0.04 7.28 7.26 3iylR1 PHE 68 HE2 0.05 0.03 -0.04 -0.04 7.38 7.37 3iylR1 PHE 68 HZ 0.04 0.04 -0.04 -0.04 7.32 7.31 3iylR1 GLY 69 H 0.01 0.66 0.15 -0.55 8.43 8.70 3iylR1 GLY 69 HA2 -0.04 0.12 0.35 -0.51 4.01 3.93 3iylR1 GLY 69 HA3 -0.06 0.03 0.93 -0.51 4.01 4.40 3iylR1 GLN 70 H -0.10 0.19 0.20 -0.55 8.47 8.21 3iylR1 GLN 70 HA -0.10 0.30 1.06 -0.75 4.36 4.87 3iylR1 GLN 70 HB2 -0.07 -0.02 0.09 -0.04 2.15 2.12 3iylR1 GLN 70 HB3 -0.07 0.09 -0.15 -0.04 2.02 1.86 3iylR1 GLN 70 HG2 -0.09 0.09 -0.24 -0.04 2.40 2.11 3iylR1 GLN 70 HG3 -0.07 -0.11 -0.21 -0.04 2.39 1.96 3iylR1 GLN 70 HE21 -0.11 0.02 -0.02 -0.04 6.97 6.83 3iylR1 GLN 70 HE22 -0.09 -0.01 -0.04 -0.04 7.69 7.51 3iylR1 TYR 71 H 0.10 0.34 0.10 -0.55 8.29 8.27 3iylR1 TYR 71 HA 0.10 0.06 0.20 -0.75 4.56 4.17 3iylR1 TYR 71 HB2 -0.12 0.03 0.07 -0.04 3.06 3.00 3iylR1 TYR 71 HB3 0.04 -0.01 -0.22 -0.04 2.98 2.74 3iylR1 TYR 71 HD2 0.01 0.14 -0.10 -0.04 7.15 7.15 3iylR1 TYR 71 HE2 -0.03 0.05 -0.12 -0.04 6.85 6.72 3iylR1 SER 72 H 0.18 0.54 0.23 -0.55 8.46 8.87 3iylR1 SER 72 HA 0.30 0.05 0.87 -0.75 4.49 4.96 3iylR1 SER 72 HB2 0.16 -0.03 -0.09 -0.04 3.95 3.94 3iylR1 SER 72 HB3 0.11 0.01 0.00 -0.04 3.93 4.00 3iylR1 PHE 73 H 0.47 0.78 0.14 -0.55 8.34 9.18 3iylR1 PHE 73 HA -0.42 -0.01 0.29 -0.75 4.62 3.73 3iylR1 PHE 73 HB2 0.07 0.01 -0.15 -0.04 3.15 3.05 3iylR1 PHE 73 HB3 0.03 -0.03 -0.14 -0.04 3.06 2.89 3iylR1 PHE 73 HD2 -0.73 -0.01 -0.41 -0.04 7.28 6.10 3iylR1 PHE 73 HE2 -0.21 -0.03 -0.08 -0.04 7.38 7.02 3iylR1 PHE 73 HZ -0.11 0.01 -0.07 -0.04 7.32 7.11 3iylR1 VAL 74 H -0.83 0.42 0.13 -0.55 8.24 7.41 3iylR1 VAL 74 HA -0.32 0.14 0.90 -0.75 4.13 4.09 3iylR1 VAL 74 HB -0.27 0.24 0.22 -0.04 2.12 2.27 3iylR1 VAL 74 HG13 -0.17 -0.01 -0.14 -0.04 0.97 0.61 3iylR1 VAL 74 HG23 0.01 -0.03 -0.11 -0.04 0.95 0.79 3iylR1 ASN 75 H -0.58 0.19 -0.11 -0.55 8.53 7.49 3iylR1 ASN 75 HA -0.59 0.09 0.35 -0.75 4.76 3.86 3iylR1 ASN 75 HB2 -0.04 0.02 0.14 -0.04 2.88 2.96 3iylR1 ASN 75 HB3 -0.06 0.23 0.16 -0.04 2.79 3.08 3iylR1 ASN 75 HD21 -0.10 0.00 0.05 -0.04 7.03 6.94 3iylR1 ASN 75 HD22 -0.08 0.09 0.10 -0.04 7.74 7.80 3iylR1 GLU 76 H -0.09 0.19 0.18 -0.55 8.60 8.33 3iylR1 GLU 76 HA -0.11 0.12 0.39 -0.75 4.29 3.93 3iylR1 GLU 76 HB2 -0.03 0.03 0.21 -0.04 2.09 2.26 3iylR1 GLU 76 HB3 -0.05 -0.00 0.08 -0.04 1.99 1.97 3iylR1 GLU 76 HG2 -0.03 0.04 0.09 -0.04 2.34 2.39 3iylR1 GLU 76 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 3iylR1 GLY 77 H -0.09 0.13 -0.11 -0.55 8.43 7.81 3iylR1 GLY 77 HA2 -0.09 0.10 0.43 -0.51 4.01 3.94 3iylR1 GLY 77 HA3 -0.09 0.09 0.31 -0.51 4.01 3.81 3iylR1 MET 78 H -0.19 0.25 -0.22 -0.55 8.47 7.77 3iylR1 MET 78 HA -0.32 0.05 0.48 -0.75 4.52 3.97 3iylR1 MET 78 HB2 -0.20 -0.03 0.09 -0.04 2.15 1.97 3iylR1 MET 78 HB3 -0.26 0.13 0.02 -0.04 2.03 1.88 3iylR1 MET 78 HG2 -0.79 -0.07 0.17 -0.04 2.63 1.90 3iylR1 MET 78 HG3 -0.27 0.01 0.07 -0.04 2.56 2.33 3iylR1 MET 78 HE3 0.13 0.00 0.00 -0.04 2.10 2.19 3iylR1 ARG 79 H -0.19 0.40 -0.53 -0.55 8.46 7.58 3iylR1 ARG 79 HA -0.15 0.07 0.63 -0.75 4.34 4.14 3iylR1 ARG 79 HB2 -0.08 0.01 0.02 -0.04 1.90 1.80 3iylR1 ARG 79 HB3 -0.12 0.21 0.07 -0.04 1.80 1.92 3iylR1 ARG 79 HG2 -0.05 0.03 -0.46 -0.04 1.67 1.15 3iylR1 ARG 79 HG3 -0.01 -0.10 -0.02 -0.04 1.67 1.49 3iylR1 ARG 79 HD2 -0.05 0.04 -0.01 -0.04 3.22 3.16 3iylR1 ARG 79 HD3 -0.03 -0.03 -0.05 -0.04 3.22 3.08 3iylR1 GLU 80 H -0.14 0.30 -0.19 -0.55 8.60 8.03 3iylR1 GLU 80 HA -0.06 0.05 0.45 -0.75 4.29 3.98 3iylR1 GLU 80 HB2 -0.10 0.16 0.30 -0.04 2.09 2.41 3iylR1 GLU 80 HB3 -0.08 -0.00 -0.02 -0.04 1.99 1.85 3iylR1 GLU 80 HG2 -0.07 -0.01 0.05 -0.04 2.34 2.28 3iylR1 GLU 80 HG3 -0.06 -0.01 0.07 -0.04 2.34 2.30 3iylR1 THR 81 H -0.21 0.26 -0.24 -0.55 8.28 7.54 3iylR1 THR 81 HA -0.03 0.12 0.48 -0.75 4.39 4.20 3iylR1 THR 81 HB -0.47 0.02 0.14 -0.04 4.32 3.97 3iylR1 THR 81 HG23 0.04 0.01 -0.07 -0.04 1.22 1.16 3iylR1 PHE 82 H -0.43 0.36 -0.03 -0.55 8.34 7.69 3iylR1 PHE 82 HA 0.00 0.05 0.38 -0.75 4.62 4.29 3iylR1 PHE 82 HB2 -0.01 0.06 0.08 -0.04 3.15 3.24 3iylR1 PHE 82 HB3 -0.01 -0.02 0.11 -0.04 3.06 3.09 3iylR1 PHE 82 HD2 -0.03 -0.04 -0.04 -0.04 7.28 7.13 3iylR1 PHE 82 HE2 -0.04 -0.01 -0.01 -0.04 7.38 7.28 3iylR1 PHE 82 HZ -0.04 -0.01 0.01 -0.04 7.32 7.24 3iylR1 SER 83 H 0.07 0.36 -0.65 -0.55 8.46 7.69 3iylR1 SER 83 HA 0.13 0.04 0.78 -0.75 4.49 4.68 3iylR1 SER 83 HB2 0.04 0.26 0.15 -0.04 3.95 4.35 3iylR1 SER 83 HB3 0.02 0.06 0.07 -0.04 3.93 4.04 3iylR1 LYS 84 H 0.06 0.51 -0.04 -0.55 8.42 8.40 3iylR1 LYS 84 HA 0.13 -0.01 0.47 -0.75 4.32 4.16 3iylR1 LYS 84 HB2 0.02 0.41 0.35 -0.04 1.87 2.61 3iylR1 LYS 84 HB3 0.07 -0.00 0.08 -0.04 1.79 1.90 3iylR1 LYS 84 HG2 0.09 -0.03 0.09 -0.04 1.46 1.57 3iylR1 LYS 84 HG3 0.00 -0.04 0.09 -0.04 1.46 1.47 3iylR1 LYS 84 HD2 0.03 -0.00 0.00 -0.04 1.69 1.67 3iylR1 LYS 84 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 3iylR1 LYS 84 HE2 -0.02 0.13 -0.08 -0.04 2.99 2.99 3iylR1 LYS 84 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 3iylR1 ALA 85 H 0.15 0.49 -0.20 -0.55 8.40 8.29 3iylR1 ALA 85 HA 0.12 0.10 0.51 -0.75 4.34 4.32 3iylR1 ALA 85 HB3 0.12 0.00 0.02 -0.04 1.41 1.52 3iylR1 LEU 86 H 0.15 0.39 -0.13 -0.55 8.37 8.23 3iylR1 LEU 86 HA 0.11 0.03 0.48 -0.75 4.35 4.21 3iylR1 LEU 86 HB2 0.15 0.05 0.24 -0.04 1.64 2.03 3iylR1 LEU 86 HB3 0.12 0.06 0.13 -0.04 1.64 1.92 3iylR1 LEU 86 HG 0.11 0.29 0.23 -0.04 1.64 2.23 3iylR1 LEU 86 HD13 0.17 -0.00 -0.06 -0.04 0.93 1.00 3iylR1 LEU 86 HD23 0.07 -0.02 0.00 -0.04 0.89 0.90 3iylR1 PHE 87 H 0.26 0.69 -0.20 -0.55 8.34 8.53 3iylR1 PHE 87 HA 0.06 -0.03 0.42 -0.75 4.62 4.31 3iylR1 PHE 87 HB2 0.04 0.03 0.13 -0.04 3.15 3.30 3iylR1 PHE 87 HB3 0.04 0.08 0.16 -0.04 3.06 3.30 3iylR1 PHE 87 HD2 0.02 0.02 -0.03 -0.04 7.28 7.24 3iylR1 PHE 87 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.24 3iylR1 PHE 87 HZ -0.06 0.00 0.03 -0.04 7.32 7.25 3iylR1 ASP 88 H 0.17 0.37 -0.39 -0.55 8.40 8.01 3iylR1 ASP 88 HA -0.12 0.03 0.39 -0.75 4.63 4.18 3iylR1 ASP 88 HB2 0.15 0.05 0.14 -0.04 2.71 3.01 3iylR1 ASP 88 HB3 0.14 0.14 0.09 -0.04 2.70 3.03 3iylR1 ILE 89 H 0.10 0.30 -0.62 -0.55 8.25 7.49 3iylR1 ILE 89 HA 0.39 0.14 0.76 -0.75 4.18 4.72 3iylR1 ILE 89 HB 0.14 0.05 0.16 -0.04 1.89 2.20 3iylR1 ILE 89 HG12 0.15 -0.01 -0.11 -0.04 1.49 1.48 3iylR1 ILE 89 HG13 0.13 0.29 -0.00 -0.04 1.21 1.59 3iylR1 ILE 89 HG23 0.25 -0.02 -0.12 -0.04 0.93 0.99 3iylR1 ILE 89 HD13 0.06 -0.03 -0.05 -0.04 0.88 0.82 3iylR1 ASN 90 H 0.07 0.70 0.17 -0.55 8.53 8.92 3iylR1 ASN 90 HA 0.13 -0.06 0.34 -0.75 4.76 4.42 3iylR1 ASN 90 HB2 -0.06 0.12 0.14 -0.04 2.88 3.04 3iylR1 ASN 90 HB3 0.03 -0.05 0.02 -0.04 2.79 2.75 3iylR1 ASN 90 HD21 0.11 0.01 -0.12 -0.04 7.03 7.00 3iylR1 ASN 90 HD22 0.12 -0.02 -0.08 -0.04 7.74 7.72 3iylR1 MET 91 H -0.16 0.40 -0.42 -0.55 8.47 7.74 3iylR1 MET 91 HA -0.15 -0.01 0.35 -0.75 4.52 3.96 3iylR1 MET 91 HB2 -0.41 0.11 0.07 -0.04 2.15 1.88 3iylR1 MET 91 HB3 -0.33 0.09 -0.07 -0.04 2.03 1.69 3iylR1 MET 91 HG2 -0.26 0.00 -0.00 -0.04 2.63 2.32 3iylR1 MET 91 HG3 -0.22 -0.06 0.07 -0.04 2.56 2.31 3iylR1 MET 91 HE3 -0.23 -0.00 -0.01 -0.04 2.10 1.82 3iylR1 TRP 92 H 0.31 0.47 -0.45 -0.55 7.97 7.76 3iylR1 TRP 92 HA -0.04 0.05 0.49 -0.75 4.62 4.37 3iylR1 TRP 92 HB2 0.18 0.18 0.10 -0.04 3.23 3.65 3iylR1 TRP 92 HB3 -0.12 -0.13 0.18 -0.04 3.23 3.11 3iylR1 TRP 92 HD1 0.09 0.23 0.16 -0.04 7.22 7.66 3iylR1 TRP 92 HE1 0.07 0.04 -0.00 -0.04 10.20 10.27 3iylR1 TRP 92 HE3 -0.14 -0.04 0.02 -0.04 7.59 7.38 3iylR1 TRP 92 HZ2 0.15 0.05 -0.02 -0.04 7.44 7.58 3iylR1 TRP 92 HZ3 0.25 -0.03 -0.09 -0.04 7.13 7.22 3iylR1 TRP 92 HH2 0.31 -0.02 -0.08 -0.04 7.19 7.36 3iylR1 GLN 93 H 0.12 0.51 -0.63 -0.55 8.47 7.92 3iylR1 GLN 93 HA 0.35 -0.04 0.35 -0.75 4.36 4.26 3iylR1 GLN 93 HB2 0.10 0.30 0.17 -0.04 2.15 2.68 3iylR1 GLN 93 HB3 0.06 0.02 0.09 -0.04 2.02 2.15 3iylR1 GLN 93 HG2 0.06 -0.01 -0.00 -0.04 2.40 2.41 3iylR1 GLN 93 HG3 0.06 -0.05 -0.13 -0.04 2.39 2.24 3iylR1 GLN 93 HE21 0.06 -0.10 -0.10 -0.04 6.97 6.78 3iylR1 GLN 93 HE22 0.06 0.03 -0.04 -0.04 7.69 7.70 3iylR1 PRO 94 HA -0.05 0.02 0.42 -0.51 4.44 4.32 3iylR1 PRO 94 HB2 -0.11 0.04 -0.00 -0.04 2.28 2.17 3iylR1 PRO 94 HB3 -0.06 0.02 0.06 -0.04 2.02 1.99 3iylR1 PRO 94 HG2 -0.15 0.07 -0.11 -0.04 2.03 1.80 3iylR1 PRO 94 HG3 -0.15 0.05 -0.22 -0.04 2.03 1.67 3iylR1 PRO 94 HD2 -0.02 0.04 -0.23 -0.04 3.68 3.43 3iylR1 PRO 94 HD3 -0.01 0.16 0.12 -0.04 3.65 3.88 3iylR1 LEU 95 H -0.19 0.31 -0.54 -0.55 8.37 7.41 3iylR1 LEU 95 HA -0.63 0.16 0.87 -0.75 4.35 4.00 3iylR1 LEU 95 HB2 -0.39 -0.00 0.05 -0.04 1.64 1.26 3iylR1 LEU 95 HB3 -1.23 0.04 -0.04 -0.04 1.64 0.37 3iylR1 LEU 95 HG -1.92 -0.02 0.02 -0.04 1.64 -0.32 3iylR1 LEU 95 HD13 -1.01 0.02 -0.03 -0.04 0.93 -0.13 3iylR1 LEU 95 HD23 -1.64 -0.00 -0.05 -0.04 0.89 -0.83 3iylR1 PHE 96 H -0.13 0.42 -0.06 -0.55 8.34 8.01 3iylR1 PHE 96 HA -0.15 0.04 0.36 -0.75 4.62 4.12 3iylR1 PHE 96 HB2 0.03 0.15 0.14 -0.04 3.15 3.42 3iylR1 PHE 96 HB3 0.05 -0.05 -0.20 -0.04 3.06 2.82 3iylR1 PHE 96 HD2 0.28 -0.00 -0.17 -0.04 7.28 7.34 3iylR1 PHE 96 HE2 0.24 0.03 -0.04 -0.04 7.38 7.57 3iylR1 PHE 96 HZ 0.09 0.02 0.00 -0.04 7.32 7.39 3iylR1 GLN 97 H 0.02 0.35 -0.08 -0.55 8.47 8.21 3iylR1 GLN 97 HA 0.04 0.11 0.41 -0.75 4.36 4.16 3iylR1 GLN 97 HB2 -0.02 0.02 0.04 -0.04 2.15 2.15 3iylR1 GLN 97 HB3 0.01 0.00 0.00 -0.04 2.02 2.00 3iylR1 GLN 97 HG2 0.04 -0.03 -0.03 -0.04 2.40 2.34 3iylR1 GLN 97 HG3 0.06 0.15 0.06 -0.04 2.39 2.61 3iylR1 GLN 97 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 3iylR1 GLN 97 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.62 3iylR1 ALA 98 H -0.16 0.24 -0.24 -0.55 8.40 7.70 3iylR1 ALA 98 HA -0.03 0.00 0.34 -0.75 4.34 3.90 3iylR1 ALA 98 HB3 -0.28 0.03 0.12 -0.04 1.41 1.23 3iylR1 THR 99 H -0.36 0.35 -0.47 -0.55 8.28 7.25 3iylR1 THR 99 HA -0.02 0.21 0.83 -0.75 4.39 4.65 3iylR1 THR 99 HB 0.00 -0.04 0.19 -0.04 4.32 4.43 3iylR1 THR 99 HG23 -0.73 0.01 -0.01 -0.04 1.22 0.44 3iylR1 LYS 100 H 0.00 0.73 -0.40 -0.55 8.42 8.20 3iylR1 LYS 100 HA 0.05 -0.00 0.34 -0.75 4.32 3.95 3iylR1 LYS 100 HB2 0.05 0.00 -0.31 -0.04 1.87 1.58 3iylR1 LYS 100 HB3 0.05 -0.07 0.14 -0.04 1.79 1.87 3iylR1 LYS 100 HG2 0.03 0.09 -0.01 -0.04 1.46 1.53 3iylR1 LYS 100 HG3 0.03 -0.09 0.01 -0.04 1.46 1.37 3iylR1 LYS 100 HD2 0.03 -0.10 0.04 -0.04 1.69 1.61 3iylR1 LYS 100 HD3 0.03 0.03 0.10 -0.04 1.68 1.81 3iylR1 LYS 100 HE2 0.02 -0.14 0.02 -0.04 2.99 2.86 3iylR1 LYS 100 HE3 0.02 0.17 0.13 -0.04 2.99 3.28 3iylR1 THR 101 H 0.16 0.09 -0.64 -0.55 8.28 7.34 3iylR1 THR 101 HA 0.14 0.09 0.63 -0.75 4.39 4.49 3iylR1 THR 101 HB 0.27 0.09 0.13 -0.04 4.32 4.76 3iylR1 THR 101 HG23 0.78 -0.01 -0.01 -0.04 1.22 1.95 3iylR1 GLY 102 H 0.25 0.04 0.10 -0.55 8.43 8.28 3iylR1 GLY 102 HA2 -0.31 -0.01 0.29 -0.51 4.01 3.47 3iylR1 GLY 102 HA3 -0.26 -0.04 0.29 -0.51 4.01 3.48 3iylR1 CYS 103 H -0.14 -0.12 0.18 -0.55 8.50 7.87 3iylR1 CYS 103 HA -0.02 0.09 0.32 -0.75 4.58 4.22 3iylR1 CYS 103 HB2 -0.03 -0.06 0.16 -0.04 2.97 2.99 3iylR1 CYS 103 HB3 -0.02 0.23 0.20 -0.04 2.97 3.33 3iylR1 GLY 104 H -0.06 -0.06 0.12 -0.55 8.43 7.89 3iylR1 GLY 104 HA2 -0.01 0.02 0.33 -0.51 4.01 3.84 3iylR1 GLY 104 HA3 -0.02 0.22 0.75 -0.51 4.01 4.45 3iylR1 PRO 105 HA 0.00 0.05 0.50 -0.51 4.44 4.48 3iylR1 PRO 105 HB2 0.02 -0.01 -0.00 -0.04 2.28 2.24 3iylR1 PRO 105 HB3 0.03 0.04 0.04 -0.04 2.02 2.10 3iylR1 PRO 105 HG2 0.02 0.05 0.06 -0.04 2.03 2.12 3iylR1 PRO 105 HG3 0.03 0.06 0.03 -0.04 2.03 2.11 3iylR1 PRO 105 HD2 -0.00 0.12 0.19 -0.04 3.68 3.95 3iylR1 PRO 105 HD3 0.01 0.08 0.19 -0.04 3.65 3.89 3iylR1 ILE 106 H 0.02 0.13 0.09 -0.55 8.25 7.94 3iylR1 ILE 106 HA 0.01 0.16 0.55 -0.75 4.18 4.15 3iylR1 ILE 106 HB 0.09 -0.04 0.16 -0.04 1.89 2.06 3iylR1 ILE 106 HG12 0.02 0.05 -0.11 -0.04 1.49 1.41 3iylR1 ILE 106 HG13 -0.03 0.02 -0.01 -0.04 1.21 1.14 3iylR1 ILE 106 HG23 0.24 -0.01 -0.20 -0.04 0.93 0.92 3iylR1 ILE 106 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.76 3iylR1 VAL 107 H -0.02 0.28 0.13 -0.55 8.24 8.09 3iylR1 VAL 107 HA 0.06 0.13 0.62 -0.75 4.13 4.18 3iylR1 VAL 107 HB -0.03 0.00 0.04 -0.04 2.12 2.09 3iylR1 VAL 107 HG13 0.02 -0.11 -0.02 -0.04 0.97 0.82 3iylR1 VAL 107 HG23 0.00 0.07 -0.04 -0.04 0.95 0.94 3iylR1 LEU 108 H 0.10 0.24 0.17 -0.55 8.37 8.33 3iylR1 LEU 108 HA 0.30 0.11 0.40 -0.75 4.35 4.40 3iylR1 LEU 108 HB2 0.16 0.12 0.07 -0.04 1.64 1.94 3iylR1 LEU 108 HB3 0.11 0.01 0.05 -0.04 1.64 1.76 3iylR1 LEU 108 HG 0.15 -0.02 -0.09 -0.04 1.64 1.64 3iylR1 LEU 108 HD13 0.24 -0.01 0.08 -0.04 0.93 1.20 3iylR1 LEU 108 HD23 0.20 0.02 -0.12 -0.04 0.89 0.95 3iylR1 SER 109 H 0.04 0.06 -0.47 -0.55 8.46 7.54 3iylR1 SER 109 HA 0.04 0.09 0.43 -0.75 4.49 4.30 3iylR1 SER 109 HB2 0.01 0.05 0.10 -0.04 3.95 4.06 3iylR1 SER 109 HB3 0.02 -0.01 0.03 -0.04 3.93 3.93 3iylR1 SER 110 H -0.10 0.32 -0.67 -0.55 8.46 7.46 3iylR1 SER 110 HA -0.16 0.22 0.84 -0.75 4.49 4.64 3iylR1 SER 110 HB2 -0.28 0.00 0.09 -0.04 3.95 3.72 3iylR1 SER 110 HB3 -0.25 -0.01 0.04 -0.04 3.93 3.66 3iylR1 PHE 111 H 0.03 0.25 -0.06 -0.55 8.34 8.00 3iylR1 PHE 111 HA -0.03 0.20 0.90 -0.75 4.62 4.94 3iylR1 PHE 111 HB2 -0.01 0.09 0.06 -0.04 3.15 3.24 3iylR1 PHE 111 HB3 -0.04 -0.08 0.05 -0.04 3.06 2.96 3iylR1 PHE 111 HD2 -0.03 0.02 0.04 -0.04 7.28 7.27 3iylR1 PHE 111 HE2 -0.03 0.01 -0.14 -0.04 7.38 7.18 3iylR1 PHE 111 HZ -0.04 0.02 -0.15 -0.04 7.32 7.11 3iylR1 THR 112 H 0.08 0.04 -0.15 -0.55 8.28 7.70 3iylR1 THR 112 HA 0.13 0.13 0.81 -0.75 4.39 4.71 3iylR1 THR 112 HB 0.10 -0.05 0.08 -0.04 4.32 4.41 3iylR1 THR 112 HG23 0.11 -0.00 -0.16 -0.04 1.22 1.13 3iylR1 THR 113 H 0.14 0.33 0.28 -0.55 8.28 8.48 3iylR1 THR 113 HA 0.04 0.17 0.53 -0.75 4.39 4.38 3iylR1 THR 113 HB 0.00 -0.05 0.09 -0.04 4.32 4.32 3iylR1 THR 113 HG23 0.10 0.03 -0.29 -0.04 1.22 1.02 3iylR1 THR 114 H 0.03 0.15 0.02 -0.55 8.28 7.93 3iylR1 THR 114 HA 0.15 0.52 1.08 -0.75 4.39 5.39 3iylR1 THR 114 HB 0.03 -0.07 0.17 -0.04 4.32 4.41 3iylR1 THR 114 HG23 0.05 0.04 0.06 -0.04 1.22 1.34 3iylR1 THR 115 H 0.17 0.01 -0.17 -0.55 8.28 7.75 3iylR1 THR 115 HA -0.11 0.15 0.59 -0.75 4.39 4.27 3iylR1 THR 115 HB -0.66 -0.00 -0.14 -0.04 4.32 3.47 3iylR1 THR 115 HG23 -0.35 -0.00 0.04 -0.04 1.22 0.86 3iylR1 SER 116 H -0.17 0.30 0.16 -0.55 8.46 8.21 3iylR1 SER 116 HA 0.06 0.07 0.56 -0.75 4.49 4.42 3iylR1 SER 116 HB2 -0.06 0.17 0.17 -0.04 3.95 4.20 3iylR1 SER 116 HB3 0.01 -1.33 0.33 -0.04 3.93 2.90 3iylR1 GLY 117 H -0.07 0.60 0.33 -0.55 8.43 8.74 3iylR1 GLY 117 HA2 -0.30 0.03 0.41 -0.51 4.01 3.63 3iylR1 GLY 117 HA3 -0.13 0.14 0.53 -0.51 4.01 4.04 3iylR1 TYR 118 H 0.06 0.47 0.28 -0.55 8.29 8.55 3iylR1 TYR 118 HA -0.01 0.16 0.75 -0.75 4.56 4.71 3iylR1 TYR 118 HB2 0.01 -0.14 -0.03 -0.04 3.06 2.86 3iylR1 TYR 118 HB3 -0.08 0.44 -0.15 -0.04 2.98 3.14 3iylR1 TYR 118 HD2 -0.01 -0.04 -0.12 -0.04 7.15 6.95 3iylR1 TYR 118 HE2 -0.01 0.02 0.02 -0.04 6.85 6.84 3iylR1 VAL 119 H 0.07 0.48 0.16 -0.55 8.24 8.40 3iylR1 VAL 119 HA 0.33 0.13 1.28 -0.75 4.13 5.12 3iylR1 VAL 119 HB 0.36 -0.10 -0.22 -0.04 2.12 2.12 3iylR1 VAL 119 HG13 -0.30 0.00 0.07 -0.04 0.97 0.70 3iylR1 VAL 119 HG23 0.27 0.06 -0.55 -0.04 0.95 0.70 3iylR1 GLY 120 H -0.03 0.21 0.07 -0.55 8.43 8.14 3iylR1 GLY 120 HA2 0.02 0.30 0.78 -0.51 4.01 4.60 3iylR1 GLY 120 HA3 -0.21 -0.15 0.17 -0.51 4.01 3.30 3iylR1 ALA 121 H -0.04 0.10 0.07 -0.55 8.40 7.98 3iylR1 ALA 121 HA 0.29 0.16 0.79 -0.75 4.34 4.83 3iylR1 ALA 121 HB3 0.08 0.02 0.03 -0.04 1.41 1.51 3iylR1 THR 122 H -0.27 0.06 0.02 -0.55 8.28 7.54 3iylR1 THR 122 HA 0.15 0.22 0.55 -0.75 4.39 4.55 3iylR1 THR 122 HB 0.09 0.09 0.09 -0.04 4.32 4.55 3iylR1 THR 122 HG23 0.06 0.09 -0.30 -0.04 1.22 1.03 3iylR1 ALA 123 H -0.43 0.25 0.01 -0.55 8.40 7.69 3iylR1 ALA 123 HA -0.75 0.04 0.17 -0.75 4.34 3.04 3iylR1 ALA 123 HB3 0.04 0.02 -0.07 -0.04 1.41 1.36 3iylR1 GLY 124 H -0.16 0.08 -0.33 -0.55 8.43 7.47 3iylR1 GLY 124 HA2 -0.13 0.06 0.35 -0.51 4.01 3.78 3iylR1 GLY 124 HA3 -0.11 0.06 0.28 -0.51 4.01 3.73 3iylR1 ASP 125 H -0.21 0.14 -0.03 -0.55 8.40 7.75 3iylR1 ASP 125 HA -0.13 0.20 0.62 -0.75 4.63 4.56 3iylR1 ASP 125 HB2 -0.08 0.09 0.09 -0.04 2.71 2.78 3iylR1 ASP 125 HB3 -0.09 0.00 0.08 -0.04 2.70 2.65 3iylR1 ALA 126 H -0.47 0.60 -0.25 -0.55 8.40 7.74 3iylR1 ALA 126 HA -0.24 0.15 0.14 -0.75 4.34 3.64 3iylR1 ALA 126 HB3 -0.89 -0.03 -0.30 -0.04 1.41 0.15 3iylR1 LEU 127 H -0.28 0.30 -0.56 -0.55 8.37 7.28 3iylR1 LEU 127 HA -0.50 0.02 0.28 -0.75 4.35 3.39 3iylR1 LEU 127 HB2 -0.26 0.08 -0.02 -0.04 1.64 1.40 3iylR1 LEU 127 HB3 -0.20 0.12 -0.03 -0.04 1.64 1.49 3iylR1 LEU 127 HG -0.24 0.01 -0.06 -0.04 1.64 1.31 3iylR1 LEU 127 HD13 -0.63 0.04 -0.05 -0.04 0.93 0.25 3iylR1 LEU 127 HD23 -0.16 0.01 -0.32 -0.04 0.89 0.38 3iylR1 ASP 128 H -0.13 0.28 -0.62 -0.55 8.40 7.38 3iylR1 ASP 128 HA -0.06 0.17 0.73 -0.75 4.63 4.72 3iylR1 ASP 128 HB2 -0.06 0.08 0.09 -0.04 2.71 2.78 3iylR1 ASP 128 HB3 -0.04 -0.01 0.19 -0.04 2.70 2.79 3iylR1 ASN 129 H 0.03 0.24 -0.55 -0.55 8.53 7.71 3iylR1 ASN 129 HA 0.00 0.20 0.72 -0.75 4.76 4.92 3iylR1 ASN 129 HB2 -0.01 -0.05 0.08 -0.04 2.88 2.86 3iylR1 ASN 129 HB3 -0.05 -0.06 0.25 -0.04 2.79 2.89 3iylR1 ASN 129 HD21 -0.04 -0.07 -0.06 -0.04 7.03 6.81 3iylR1 ASN 129 HD22 -0.07 -0.10 -0.12 -0.04 7.74 7.41 3iylR1 PRO 130 HA -0.02 0.04 0.48 -0.51 4.44 4.43 3iylR1 PRO 130 HB2 0.03 0.00 0.01 -0.04 2.28 2.28 3iylR1 PRO 130 HB3 0.49 0.01 0.07 -0.04 2.02 2.56 3iylR1 PRO 130 HG2 0.07 0.02 0.07 -0.04 2.03 2.15 3iylR1 PRO 130 HG3 0.16 0.06 0.06 -0.04 2.03 2.26 3iylR1 PRO 130 HD2 0.05 0.15 -0.11 -0.04 3.68 3.72 3iylR1 PRO 130 HD3 0.10 0.12 -0.10 -0.04 3.65 3.72 3iylR1 VAL 131 H -0.09 0.62 0.55 -0.55 8.24 8.77 3iylR1 VAL 131 HA -0.06 0.18 0.98 -0.75 4.13 4.48 3iylR1 VAL 131 HB -0.21 0.10 0.03 -0.04 2.12 2.00 3iylR1 VAL 131 HG13 0.05 -0.01 -0.03 -0.04 0.97 0.93 3iylR1 VAL 131 HG23 -0.19 -0.00 -0.08 -0.04 0.95 0.64 3iylR1 THR 132 H -0.02 0.24 0.11 -0.55 8.28 8.05 3iylR1 THR 132 HA -0.02 0.10 1.01 -0.75 4.39 4.72 3iylR1 THR 132 HB -0.01 0.03 0.08 -0.04 4.32 4.37 3iylR1 THR 132 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.08 3iylR1 ASN 133 H 0.03 0.08 0.11 -0.55 8.53 8.21 3iylR1 ASN 133 HA 0.08 0.23 0.16 -0.75 4.76 4.48 3iylR1 ASN 133 HB2 0.03 0.07 -0.16 -0.04 2.88 2.77 3iylR1 ASN 133 HB3 0.04 -0.01 0.21 -0.04 2.79 3.00 3iylR1 ASN 133 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.94 3iylR1 ASN 133 HD22 0.01 0.00 -0.13 -0.04 7.74 7.58 3iylR1 GLY 134 H 0.26 0.01 -0.25 -0.55 8.43 7.90 3iylR1 GLY 134 HA2 0.12 0.12 0.44 -0.51 4.01 4.19 3iylR1 GLY 134 HA3 0.08 -0.08 0.12 -0.51 4.01 3.62 3iylR1 VAL 135 H 0.09 0.13 0.05 -0.55 8.24 7.95 3iylR1 VAL 135 HA 0.15 0.50 1.08 -0.75 4.13 5.10 3iylR1 VAL 135 HB 0.03 0.06 0.02 -0.04 2.12 2.20 3iylR1 VAL 135 HG13 -0.11 -0.03 0.14 -0.04 0.97 0.94 3iylR1 VAL 135 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.85 3iylR1 PHE 136 H 0.49 0.23 0.01 -0.55 8.34 8.52 3iylR1 PHE 136 HA 0.17 0.19 0.85 -0.75 4.62 5.08 3iylR1 PHE 136 HB2 0.24 -0.08 -0.23 -0.04 3.15 3.04 3iylR1 PHE 136 HB3 0.27 0.01 -0.40 -0.04 3.06 2.90 3iylR1 PHE 136 HD2 0.20 0.01 -0.56 -0.04 7.28 6.90 3iylR1 PHE 136 HE2 0.09 0.12 -0.36 -0.04 7.38 7.18 3iylR1 PHE 136 HZ -0.08 0.05 -0.27 -0.04 7.32 6.98 3iylR1 ILE 137 H 0.24 0.64 0.18 -0.55 8.25 8.75 3iylR1 ILE 137 HA 0.16 0.22 0.93 -0.75 4.18 4.73 3iylR1 ILE 137 HB 0.12 0.00 -0.12 -0.04 1.89 1.85 3iylR1 ILE 137 HG12 0.03 0.03 -0.28 -0.04 1.49 1.23 3iylR1 ILE 137 HG13 0.08 0.26 -0.03 -0.04 1.21 1.48 3iylR1 ILE 137 HG23 0.11 0.00 0.04 -0.04 0.93 1.04 3iylR1 ILE 137 HD13 -0.04 -0.02 -0.23 -0.04 0.88 0.56 3iylR1 SER 138 H 0.03 0.24 0.04 -0.55 8.46 8.23 3iylR1 SER 138 HA -0.44 0.06 0.14 -0.75 4.49 3.50 3iylR1 SER 138 HB2 -0.50 0.00 -0.25 -0.04 3.95 3.16 3iylR1 SER 138 HB3 -0.59 0.05 -0.08 -0.04 3.93 3.26 3iylR1 THR 139 H -0.20 0.07 -0.07 -0.55 8.28 7.54 3iylR1 THR 139 HA -0.04 0.12 0.40 -0.75 4.39 4.11 3iylR1 THR 139 HB -0.05 0.02 0.33 -0.04 4.32 4.59 3iylR1 THR 139 HG23 -0.03 0.03 -0.11 -0.04 1.22 1.07 3iylR1 VAL 140 H 0.01 0.69 0.13 -0.55 8.24 8.53 3iylR1 VAL 140 HA 0.02 0.05 0.38 -0.75 4.13 3.82 3iylR1 VAL 140 HB 0.09 0.05 0.13 -0.04 2.12 2.35 3iylR1 VAL 140 HG13 0.32 0.04 -0.03 -0.04 0.97 1.26 3iylR1 VAL 140 HG23 0.09 -0.00 0.05 -0.04 0.95 1.05 3iylR1 GLN 141 H -0.01 0.20 -0.66 -0.55 8.47 7.46 3iylR1 GLN 141 HA 0.09 0.08 0.74 -0.75 4.36 4.51 3iylR1 GLN 141 HB2 0.01 0.02 0.16 -0.04 2.15 2.30 3iylR1 GLN 141 HB3 0.12 0.06 0.10 -0.04 2.02 2.25 3iylR1 GLN 141 HG2 -0.06 -0.12 -0.01 -0.04 2.40 2.17 3iylR1 GLN 141 HG3 0.02 0.25 0.09 -0.04 2.39 2.70 3iylR1 GLN 141 HE21 0.12 0.02 -0.00 -0.04 6.97 7.07 3iylR1 GLN 141 HE22 0.09 -0.12 -0.37 -0.04 7.69 7.25 3iylR1 ILE 142 H -0.03 0.69 0.09 -0.55 8.25 8.45 3iylR1 ILE 142 HA -0.14 -0.03 0.31 -0.75 4.18 3.57 3iylR1 ILE 142 HB -0.04 0.09 0.12 -0.04 1.89 2.03 3iylR1 ILE 142 HG12 0.01 -0.05 -0.01 -0.04 1.49 1.40 3iylR1 ILE 142 HG13 0.00 0.08 -0.18 -0.04 1.21 1.08 3iylR1 ILE 142 HG23 -0.05 -0.02 0.02 -0.04 0.93 0.84 3iylR1 ILE 142 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.83 3iylR1 MET 143 H -0.05 0.08 -1.29 -0.55 8.47 6.67 3iylR1 MET 143 HA -0.08 0.10 0.66 -0.75 4.52 4.45 3iylR1 MET 143 HB2 -0.01 0.15 0.09 -0.04 2.15 2.34 3iylR1 MET 143 HB3 -0.02 -0.02 -0.03 -0.04 2.03 1.92 3iylR1 MET 143 HG2 -0.02 -0.00 -0.08 -0.04 2.63 2.48 3iylR1 MET 143 HG3 -0.02 -0.02 -0.00 -0.04 2.56 2.48 3iylR1 MET 143 HE3 -0.04 -0.00 -0.14 -0.04 2.10 1.88 3iylR1 ASN 144 H -0.04 0.34 0.13 -0.55 8.53 8.40 3iylR1 ASN 144 HA -0.05 0.05 0.54 -0.75 4.76 4.54 3iylR1 ASN 144 HB2 0.20 0.02 0.21 -0.04 2.88 3.27 3iylR1 ASN 144 HB3 0.20 -0.01 0.03 -0.04 2.79 2.97 3iylR1 ASN 144 HD21 0.05 0.03 0.05 -0.04 7.03 7.11 3iylR1 ASN 144 HD22 0.01 -0.10 -0.11 -0.04 7.74 7.49 3iylR1 LEU 145 H -0.61 0.56 0.08 -0.55 8.37 7.86 3iylR1 LEU 145 HA -1.52 0.01 0.30 -0.75 4.35 2.38 3iylR1 LEU 145 HB2 -1.28 -0.01 0.06 -0.04 1.64 0.36 3iylR1 LEU 145 HB3 -0.61 0.06 -0.03 -0.04 1.64 1.02 3iylR1 LEU 145 HG -0.69 0.03 -0.17 -0.04 1.64 0.77 3iylR1 LEU 145 HD13 -0.38 -0.01 0.07 -0.04 0.93 0.56 3iylR1 LEU 145 HD23 -0.79 -0.01 -0.03 -0.04 0.89 0.02 3iylR1 GLN 146 H -0.31 0.09 -1.29 -0.55 8.47 6.42 3iylR1 GLN 146 HA -0.24 0.06 0.56 -0.75 4.36 3.98 3iylR1 GLN 146 HB2 -0.19 0.26 0.10 -0.04 2.15 2.28 3iylR1 GLN 146 HB3 -0.13 0.20 0.24 -0.04 2.02 2.28 3iylR1 GLN 146 HG2 -0.12 -0.05 0.02 -0.04 2.40 2.20 3iylR1 GLN 146 HG3 -0.09 -0.00 0.04 -0.04 2.39 2.29 3iylR1 GLN 146 HE21 -0.05 -0.03 -0.05 -0.04 6.97 6.80 3iylR1 GLN 146 HE22 -0.06 0.00 0.00 -0.04 7.69 7.60 3iylR1 ARG 147 H -0.12 0.74 0.28 -0.55 8.46 8.81 3iylR1 ARG 147 HA -0.07 0.01 0.42 -0.75 4.34 3.95 3iylR1 ARG 147 HB2 -0.05 0.11 0.18 -0.04 1.90 2.09 3iylR1 ARG 147 HB3 -0.04 -0.03 0.09 -0.04 1.80 1.79 3iylR1 ARG 147 HG2 -0.04 -0.02 0.08 -0.04 1.67 1.65 3iylR1 ARG 147 HG3 -0.05 0.01 0.07 -0.04 1.67 1.66 3iylR1 ARG 147 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.18 3iylR1 ARG 147 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.17 3iylR1 THR 148 H -0.15 0.81 -0.47 -0.55 8.28 7.93 3iylR1 THR 148 HA -0.02 0.08 0.66 -0.75 4.39 4.36 3iylR1 THR 148 HB -0.13 0.06 -0.01 -0.04 4.32 4.19 3iylR1 THR 148 HG23 0.07 -0.00 -0.23 -0.04 1.22 1.01 3iylR1 ILE 149 H -0.15 0.38 -0.07 -0.55 8.25 7.86 3iylR1 ILE 149 HA -0.03 -0.02 0.33 -0.75 4.18 3.70 3iylR1 ILE 149 HB -0.15 0.27 0.25 -0.04 1.89 2.21 3iylR1 ILE 149 HG12 -0.02 -0.05 -0.01 -0.04 1.49 1.37 3iylR1 ILE 149 HG13 -0.12 -0.04 0.10 -0.04 1.21 1.11 3iylR1 ILE 149 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.69 3iylR1 ILE 149 HD13 -0.13 0.01 0.05 -0.04 0.88 0.77 3iylR1 ALA 150 H -0.08 0.30 -0.63 -0.55 8.40 7.45 3iylR1 ALA 150 HA -0.05 0.08 0.55 -0.75 4.34 4.17 3iylR1 ALA 150 HB3 -0.06 0.00 0.02 -0.04 1.41 1.33 3iylR1 ALA 151 H -0.05 0.52 -0.08 -0.55 8.40 8.25 3iylR1 ALA 151 HA -0.05 -0.00 0.43 -0.75 4.34 3.97 3iylR1 ALA 151 HB3 -0.03 0.01 0.19 -0.04 1.41 1.54 3iylR1 ARG 152 H -0.03 0.80 -0.01 -0.55 8.46 8.68 3iylR1 ARG 152 HA 0.03 -0.02 0.41 -0.75 4.34 4.01 3iylR1 ARG 152 HB2 0.01 0.07 -0.01 -0.04 1.90 1.93 3iylR1 ARG 152 HB3 0.10 -0.04 -0.06 -0.04 1.80 1.76 3iylR1 ARG 152 HG2 -0.05 0.05 -0.00 -0.04 1.67 1.63 3iylR1 ARG 152 HG3 -0.06 -0.04 -0.09 -0.04 1.67 1.45 3iylR1 ARG 152 HD2 -0.53 -0.00 -0.03 -0.04 3.22 2.61 3iylR1 ARG 152 HD3 -0.10 -0.03 0.04 -0.04 3.22 3.09 3iylR1 MET 153 H -0.03 0.33 -0.53 -0.55 8.47 7.69 3iylR1 MET 153 HA -0.04 -0.04 0.37 -0.75 4.52 4.05 3iylR1 MET 153 HB2 -0.03 0.66 0.39 -0.04 2.15 3.13 3iylR1 MET 153 HB3 -0.05 -0.03 0.01 -0.04 2.03 1.91 3iylR1 MET 153 HG2 -0.00 -0.02 0.04 -0.04 2.63 2.60 3iylR1 MET 153 HG3 -0.02 -0.06 0.03 -0.04 2.56 2.47 3iylR1 MET 153 HE3 0.06 -0.00 -0.01 -0.04 2.10 2.11 3iylR1 ARG 154 H -0.10 0.50 -0.26 -0.55 8.46 8.05 3iylR1 ARG 154 HA -0.16 0.02 0.51 -0.75 4.34 3.97 3iylR1 ARG 154 HB2 -0.10 0.01 0.12 -0.04 1.90 1.89 3iylR1 ARG 154 HB3 -0.13 0.10 0.20 -0.04 1.80 1.93 3iylR1 ARG 154 HG2 -0.18 -0.02 -0.21 -0.04 1.67 1.22 3iylR1 ARG 154 HG3 -0.12 -0.03 0.01 -0.04 1.67 1.49 3iylR1 ARG 154 HD2 -0.08 -0.02 -0.02 -0.04 3.22 3.06 3iylR1 ARG 154 HD3 -0.07 -0.01 0.01 -0.04 3.22 3.11 3iylR1 ASP 155 H -0.21 0.45 0.04 -0.55 8.40 8.13 3iylR1 ASP 155 HA -0.64 -0.02 0.35 -0.75 4.63 3.57 3iylR1 ASP 155 HB2 -0.13 0.15 0.23 -0.04 2.71 2.92 3iylR1 ASP 155 HB3 -0.64 -0.06 0.05 -0.04 2.70 2.01 3iylR1 VAL 156 H -0.43 0.63 -0.11 -0.55 8.24 7.79 3iylR1 VAL 156 HA -1.01 -0.04 0.52 -0.75 4.13 2.85 3iylR1 VAL 156 HB -0.42 -0.01 0.10 -0.04 2.12 1.75 3iylR1 VAL 156 HG13 -0.15 0.10 0.05 -0.04 0.97 0.93 3iylR1 VAL 156 HG23 -1.70 -0.00 -0.07 -0.04 0.95 -0.87 3iylR1 ALA 157 H -0.33 0.64 -0.04 -0.55 8.40 8.13 3iylR1 ALA 157 HA -0.18 -0.07 0.32 -0.75 4.34 3.66 3iylR1 ALA 157 HB3 -0.15 0.01 0.16 -0.04 1.41 1.39 3iylR1 LEU 158 H -0.50 0.46 -0.63 -0.55 8.37 7.15 3iylR1 LEU 158 HA -0.21 0.05 0.53 -0.75 4.35 3.98 3iylR1 LEU 158 HB2 -0.61 0.14 0.19 -0.04 1.64 1.32 3iylR1 LEU 158 HB3 -0.16 -0.05 0.02 -0.04 1.64 1.40 3iylR1 LEU 158 HG -0.31 0.05 -0.07 -0.04 1.64 1.27 3iylR1 LEU 158 HD13 -0.10 -0.02 -0.01 -0.04 0.93 0.76 3iylR1 LEU 158 HD23 -0.18 -0.03 -0.13 -0.04 0.89 0.51 3iylR1 TRP 159 H -0.74 0.40 0.18 -0.55 7.97 7.27 3iylR1 TRP 159 HA 0.31 -0.00 0.40 -0.75 4.62 4.58 3iylR1 TRP 159 HB2 -0.76 0.01 0.20 -0.04 3.23 2.64 3iylR1 TRP 159 HB3 0.01 -0.07 0.03 -0.04 3.23 3.16 3iylR1 TRP 159 HD1 0.09 -0.05 0.04 -0.04 7.22 7.26 3iylR1 TRP 159 HE1 -0.10 -0.00 0.04 -0.04 10.20 10.10 3iylR1 TRP 159 HE3 -0.91 -0.04 0.00 -0.04 7.59 6.60 3iylR1 TRP 159 HZ2 -0.13 0.00 0.00 -0.04 7.44 7.27 3iylR1 TRP 159 HZ3 -2.13 -0.00 -0.11 -0.04 7.13 4.85 3iylR1 TRP 159 HH2 -0.45 -0.09 -0.08 -0.04 7.19 6.53 3iylR1 GLN 160 H -0.50 0.74 -0.02 -0.55 8.47 8.14 3iylR1 GLN 160 HA 0.53 -0.08 0.30 -0.75 4.36 4.37 3iylR1 GLN 160 HB2 -0.60 -0.04 -0.02 -0.04 2.15 1.45 3iylR1 GLN 160 HB3 -0.14 0.13 -0.14 -0.04 2.02 1.84 3iylR1 GLN 160 HG2 0.67 -0.08 0.05 -0.04 2.40 3.00 3iylR1 GLN 160 HG3 0.50 0.00 -0.05 -0.04 2.39 2.80 3iylR1 GLN 160 HE21 0.06 -0.02 -0.09 -0.04 6.97 6.88 3iylR1 GLN 160 HE22 0.04 -0.00 -0.09 -0.04 7.69 7.59 3iylR1 LYS 161 H -0.05 0.52 -0.84 -0.55 8.42 7.50 3iylR1 LYS 161 HA 0.02 0.03 0.68 -0.75 4.32 4.30 3iylR1 LYS 161 HB2 -0.09 0.09 0.17 -0.04 1.87 2.00 3iylR1 LYS 161 HB3 -0.22 0.28 0.26 -0.04 1.79 2.07 3iylR1 LYS 161 HG2 -0.18 -0.06 -0.17 -0.04 1.46 1.02 3iylR1 LYS 161 HG3 -0.06 -0.07 0.08 -0.04 1.46 1.37 3iylR1 LYS 161 HD2 -0.09 -0.05 0.01 -0.04 1.69 1.52 3iylR1 LYS 161 HD3 -0.10 0.02 0.04 -0.04 1.68 1.60 3iylR1 LYS 161 HE2 -0.26 0.10 0.06 -0.04 2.99 2.85 3iylR1 LYS 161 HE3 -0.26 -0.03 -0.02 -0.04 2.99 2.64 3iylR1 HIS 162 H 0.00 0.50 0.14 -0.55 8.41 8.51 3iylR1 HIS 162 HA -0.02 0.04 0.45 -0.75 4.63 4.36 3iylR1 HIS 162 HB2 0.02 0.15 0.15 -0.04 3.26 3.55 3iylR1 HIS 162 HB3 -0.19 -0.30 -0.07 -0.04 3.20 2.60 3iylR1 HIS 162 HD2 0.29 -0.06 -0.09 -0.04 6.97 7.06 3iylR1 HIS 162 HE1 0.04 0.14 0.08 -0.04 7.75 7.96 3iylR1 LEU 163 H 0.21 0.60 -0.06 -0.55 8.37 8.58 3iylR1 LEU 163 HA -0.17 -0.02 0.32 -0.75 4.35 3.73 3iylR1 LEU 163 HB2 0.70 -0.03 -0.01 -0.04 1.64 2.26 3iylR1 LEU 163 HB3 0.53 0.13 -0.00 -0.04 1.64 2.26 3iylR1 LEU 163 HG 0.24 0.00 -0.27 -0.04 1.64 1.57 3iylR1 LEU 163 HD13 0.20 -0.02 0.00 -0.04 0.93 1.07 3iylR1 LEU 163 HD23 0.35 -0.00 -0.09 -0.04 0.89 1.11 3iylR1 ASP 164 H 0.14 0.31 -0.61 -0.55 8.40 7.69 3iylR1 ASP 164 HA 0.09 -0.03 0.50 -0.75 4.63 4.43 3iylR1 ASP 164 HB2 0.17 0.15 0.15 -0.04 2.71 3.13 3iylR1 ASP 164 HB3 0.08 0.22 0.20 -0.04 2.70 3.16 3iylR1 THR 165 H 0.02 0.55 0.08 -0.55 8.28 8.39 3iylR1 THR 165 HA 0.02 0.00 0.30 -0.75 4.39 3.95 3iylR1 THR 165 HB 0.00 -0.02 0.12 -0.04 4.32 4.38 3iylR1 THR 165 HG23 -0.00 0.08 0.11 -0.04 1.22 1.37 3iylR1 ALA 166 H -0.01 0.11 -1.06 -0.55 8.40 6.89 3iylR1 ALA 166 HA -0.04 0.14 0.77 -0.75 4.34 4.46 3iylR1 ALA 166 HB3 -0.07 0.00 0.02 -0.04 1.41 1.33 3iylR1 MET 167 H -0.04 0.35 0.23 -0.55 8.47 8.46 3iylR1 MET 167 HA -0.12 0.07 0.45 -0.75 4.52 4.17 3iylR1 MET 167 HB2 -0.23 0.17 0.14 -0.04 2.15 2.19 3iylR1 MET 167 HB3 -0.18 -0.12 0.17 -0.04 2.03 1.86 3iylR1 MET 167 HG2 -2.66 -0.03 -0.05 -0.04 2.63 -0.15 3iylR1 MET 167 HG3 -0.67 -0.00 -0.13 -0.04 2.56 1.71 3iylR1 MET 167 HE3 -0.04 0.02 -0.01 -0.04 2.10 2.02 3iylR1 THR 168 H 0.01 0.30 0.11 -0.55 8.28 8.15 3iylR1 THR 168 HA 0.06 -0.00 0.35 -0.75 4.39 4.04 3iylR1 THR 168 HB 0.06 -0.04 0.07 -0.04 4.32 4.37 3iylR1 THR 168 HG23 0.09 -0.01 0.04 -0.04 1.22 1.30 3iylR1 MET 169 H 0.03 0.13 -1.28 -0.55 8.47 6.79 3iylR1 MET 169 HA 0.06 -0.01 0.40 -0.75 4.52 4.22 3iylR1 MET 169 HB2 0.02 0.39 0.11 -0.04 2.15 2.62 3iylR1 MET 169 HB3 0.02 0.17 0.09 -0.04 2.03 2.27 3iylR1 MET 169 HG2 0.10 -0.05 0.21 -0.04 2.63 2.84 3iylR1 MET 169 HG3 0.01 -0.05 0.10 -0.04 2.56 2.58 3iylR1 MET 169 HE3 0.04 0.04 0.10 -0.04 2.10 2.24 3iylR1 LEU 170 H 0.12 0.12 -1.21 -0.55 8.37 6.85 3iylR1 LEU 170 HA 0.35 -0.03 0.27 -0.75 4.35 4.18 3iylR1 LEU 170 HB2 0.28 -0.10 0.14 -0.04 1.64 1.92 3iylR1 LEU 170 HB3 0.24 0.24 0.13 -0.04 1.64 2.21 3iylR1 LEU 170 HG 0.10 0.27 -0.10 -0.04 1.64 1.87 3iylR1 LEU 170 HD13 0.10 -0.05 -0.01 -0.04 0.93 0.94 3iylR1 LEU 170 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.86 3iylR1 THR 171 H 0.13 0.30 0.11 -0.55 8.28 8.27 3iylR1 THR 171 HA 0.12 0.02 0.41 -0.75 4.39 4.19 3iylR1 THR 171 HB 0.12 0.02 0.14 -0.04 4.32 4.57 3iylR1 THR 171 HG23 0.06 -0.02 0.06 -0.04 1.22 1.28 3iylR1 PRO 172 HA 0.20 0.17 0.49 -0.51 4.44 4.78 3iylR1 PRO 172 HB2 0.16 -0.11 0.13 -0.04 2.28 2.41 3iylR1 PRO 172 HB3 0.07 0.08 0.03 -0.04 2.02 2.15 3iylR1 PRO 172 HG2 0.22 0.01 -0.16 -0.04 2.03 2.05 3iylR1 PRO 172 HG3 -0.05 -0.03 -0.15 -0.04 2.03 1.76 3iylR1 PRO 172 HD2 0.11 -0.01 0.01 -0.04 3.68 3.76 3iylR1 PRO 172 HD3 0.08 0.35 -0.31 -0.04 3.65 3.73 3iylR1 ASP 173 H 0.15 0.11 -0.94 -0.55 8.40 7.17 3iylR1 ASP 173 HA 0.12 0.18 1.00 -0.75 4.63 5.17 3iylR1 ASP 173 HB2 0.12 -0.09 -0.12 -0.04 2.71 2.58 3iylR1 ASP 173 HB3 0.08 -0.01 -0.06 -0.04 2.70 2.67 3iylR1 ILE 174 H 0.09 0.19 0.10 -0.55 8.25 8.09 3iylR1 ILE 174 HA 0.06 0.14 0.77 -0.75 4.18 4.40 3iylR1 ILE 174 HB 0.06 -0.07 0.11 -0.04 1.89 1.95 3iylR1 ILE 174 HG12 0.08 -0.03 0.01 -0.04 1.49 1.50 3iylR1 ILE 174 HG13 0.05 -0.05 -0.33 -0.04 1.21 0.84 3iylR1 ILE 174 HG23 0.16 0.03 -0.15 -0.04 0.93 0.92 3iylR1 ILE 174 HD13 0.09 0.05 -0.15 -0.04 0.88 0.83 3iylR1 SER 175 H 0.03 0.13 0.14 -0.55 8.46 8.22 3iylR1 SER 175 HA 0.03 0.22 0.95 -0.75 4.49 4.94 3iylR1 SER 175 HB2 0.02 -0.00 0.25 -0.04 3.95 4.18 3iylR1 SER 175 HB3 0.03 0.06 -0.08 -0.04 3.93 3.89 3iylR1 ALA 176 H 0.03 0.24 -0.02 -0.55 8.40 8.10 3iylR1 ALA 176 HA 0.01 0.05 0.59 -0.75 4.34 4.24 3iylR1 ALA 176 HB3 0.01 0.03 -0.19 -0.04 1.41 1.22 3iylR1 GLY 177 H 0.01 0.06 0.10 -0.55 8.43 8.06 3iylR1 GLY 177 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 3iylR1 GLY 177 HA3 0.02 0.07 0.44 -0.51 4.01 4.03 3iylR1 SER 178 H 0.02 0.02 0.11 -0.55 8.46 8.07 3iylR1 SER 178 HA 0.04 0.28 0.87 -0.75 4.49 4.92 3iylR1 SER 178 HB2 0.02 -0.05 0.09 -0.04 3.95 3.98 3iylR1 SER 178 HB3 0.03 -0.28 0.18 -0.04 3.93 3.82 3iylR1 ALA 179 H 0.05 0.09 -0.00 -0.55 8.40 7.99 3iylR1 ALA 179 HA 0.09 -0.08 0.38 -0.75 4.34 3.98 3iylR1 ALA 179 HB3 0.20 0.10 0.19 -0.04 1.41 1.86 3iylR1 SER 180 H 0.05 0.05 0.12 -0.55 8.46 8.13 3iylR1 SER 180 HA -0.09 0.26 0.75 -0.75 4.49 4.66 3iylR1 SER 180 HB2 -0.03 -0.14 0.13 -0.04 3.95 3.86 3iylR1 SER 180 HB3 -0.02 0.02 0.07 -0.04 3.93 3.97 3iylR1 CYS 181 H -0.10 0.09 -0.06 -0.55 8.50 7.88 3iylR1 CYS 181 HA -0.07 0.09 0.41 -0.75 4.58 4.26 3iylR1 CYS 181 HB2 -0.61 0.15 -0.02 -0.04 2.97 2.44 3iylR1 CYS 181 HB3 -0.60 -0.01 -0.07 -0.04 2.97 2.25 3iylR1 ASN 182 H -0.01 0.15 0.06 -0.55 8.53 8.18 3iylR1 ASN 182 HA 0.06 -0.08 0.39 -0.75 4.76 4.38 3iylR1 ASN 182 HB2 0.03 0.01 0.14 -0.04 2.88 3.03 3iylR1 ASN 182 HB3 0.01 0.05 0.18 -0.04 2.79 3.00 3iylR1 ASN 182 HD21 0.01 0.15 0.13 -0.04 7.03 7.28 3iylR1 ASN 182 HD22 0.01 0.04 0.09 -0.04 7.74 7.84 3iylR1 TRP 183 H 0.25 0.07 0.15 -0.55 7.97 7.89 3iylR1 TRP 183 HA -0.08 0.14 0.43 -0.75 4.62 4.36 3iylR1 TRP 183 HB2 -0.05 0.03 0.16 -0.04 3.23 3.33 3iylR1 TRP 183 HB3 -0.04 -0.06 0.12 -0.04 3.23 3.21 3iylR1 TRP 183 HD1 -0.07 -0.01 -0.07 -0.04 7.22 7.03 3iylR1 TRP 183 HE1 -0.22 -0.00 -0.04 -0.04 10.20 9.90 3iylR1 TRP 183 HE3 -0.07 0.05 0.04 -0.04 7.59 7.57 3iylR1 TRP 183 HZ2 -0.63 -0.02 -0.03 -0.04 7.44 6.73 3iylR1 TRP 183 HZ3 -0.02 0.06 -0.03 -0.04 7.13 7.10 3iylR1 TRP 183 HH2 0.01 0.01 -0.03 -0.04 7.19 7.14 3iylR1 LYS 184 H 0.09 0.04 -0.13 -0.55 8.42 7.87 3iylR1 LYS 184 HA -0.18 0.02 0.40 -0.75 4.32 3.81 3iylR1 LYS 184 HB2 0.00 -0.07 0.13 -0.04 1.87 1.90 3iylR1 LYS 184 HB3 -0.03 0.10 0.00 -0.04 1.79 1.83 3iylR1 LYS 184 HG2 0.06 -0.07 0.08 -0.04 1.46 1.49 3iylR1 LYS 184 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 3iylR1 LYS 184 HD2 -0.01 0.05 0.02 -0.04 1.69 1.71 3iylR1 LYS 184 HD3 -0.02 -0.01 0.05 -0.04 1.68 1.65 3iylR1 LYS 184 HE2 0.06 -0.02 0.02 -0.04 2.99 3.01 3iylR1 LYS 184 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 3iylR1 SER 185 H -0.03 0.06 -0.05 -0.55 8.46 7.89 3iylR1 SER 185 HA 0.03 0.21 0.38 -0.75 4.49 4.36 3iylR1 SER 185 HB2 -0.03 -0.04 0.08 -0.04 3.95 3.92 3iylR1 SER 185 HB3 0.03 0.31 -0.01 -0.04 3.93 4.22 3iylR1 LEU 186 H -0.13 0.32 -0.20 -0.55 8.37 7.81 3iylR1 LEU 186 HA -0.17 -0.00 0.31 -0.75 4.35 3.73 3iylR1 LEU 186 HB2 -0.12 0.11 0.01 -0.04 1.64 1.60 3iylR1 LEU 186 HB3 -0.43 0.03 0.13 -0.04 1.64 1.33 3iylR1 LEU 186 HG -0.17 -0.03 -0.14 -0.04 1.64 1.26 3iylR1 LEU 186 HD13 -0.14 0.01 0.01 -0.04 0.93 0.77 3iylR1 LEU 186 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 3iylR1 LEU 187 H -0.66 0.63 -0.06 -0.55 8.37 7.74 3iylR1 LEU 187 HA -0.48 -0.02 0.48 -0.75 4.35 3.57 3iylR1 LEU 187 HB2 -0.76 0.19 0.24 -0.04 1.64 1.26 3iylR1 LEU 187 HB3 -0.41 -0.04 0.05 -0.04 1.64 1.20 3iylR1 LEU 187 HG -1.63 -0.01 0.04 -0.04 1.64 -0.01 3iylR1 LEU 187 HD13 -0.85 -0.02 -0.03 -0.04 0.93 -0.01 3iylR1 LEU 187 HD23 -0.32 -0.01 0.01 -0.04 0.89 0.52 3iylR1 ALA 188 H -0.22 0.61 0.13 -0.55 8.40 8.38 3iylR1 ALA 188 HA -0.11 -0.09 0.32 -0.75 4.34 3.71 3iylR1 ALA 188 HB3 0.00 0.01 0.04 -0.04 1.41 1.41 3iylR1 PHE 189 H -0.10 0.40 -0.87 -0.55 8.34 7.22 3iylR1 PHE 189 HA -1.02 0.01 0.67 -0.75 4.62 3.52 3iylR1 PHE 189 HB2 -0.56 0.01 0.05 -0.04 3.15 2.61 3iylR1 PHE 189 HB3 -0.40 0.28 0.23 -0.04 3.06 3.14 3iylR1 PHE 189 HD2 -1.91 0.05 0.07 -0.04 7.28 5.45 3iylR1 PHE 189 HE2 -0.46 0.06 0.04 -0.04 7.38 6.98 3iylR1 PHE 189 HZ -0.10 -0.01 0.02 -0.04 7.32 7.19 3iylR1 ALA 190 H -0.20 0.65 0.30 -0.55 8.40 8.61 3iylR1 ALA 190 HA -0.71 -0.06 0.46 -0.75 4.34 3.27 3iylR1 ALA 190 HB3 -0.18 0.00 0.13 -0.04 1.41 1.33 3iylR1 LYS 191 H -0.27 0.55 -0.44 -0.55 8.42 7.70 3iylR1 LYS 191 HA -0.16 -0.05 0.34 -0.75 4.32 3.69 3iylR1 LYS 191 HB2 -0.15 0.10 -0.05 -0.04 1.87 1.73 3iylR1 LYS 191 HB3 -0.10 -0.02 -0.10 -0.04 1.79 1.52 3iylR1 LYS 191 HG2 -0.10 -0.04 0.02 -0.04 1.46 1.30 3iylR1 LYS 191 HG3 -0.14 -0.03 -0.06 -0.04 1.46 1.19 3iylR1 LYS 191 HD2 -0.12 -0.02 -0.14 -0.04 1.69 1.37 3iylR1 LYS 191 HD3 -0.07 0.01 -0.02 -0.04 1.68 1.57 3iylR1 LYS 191 HE2 -0.10 -0.03 -0.06 -0.04 2.99 2.75 3iylR1 LYS 191 HE3 -0.07 -0.04 -0.03 -0.04 2.99 2.80 3iylR1 ASP 192 H -0.40 0.52 -0.65 -0.55 8.40 7.32 3iylR1 ASP 192 HA -0.12 0.04 0.59 -0.75 4.63 4.39 3iylR1 ASP 192 HB2 -0.52 0.12 0.32 -0.04 2.71 2.59 3iylR1 ASP 192 HB3 -0.09 -0.10 0.07 -0.04 2.70 2.55 3iylR1 ILE 193 H -0.60 0.18 0.12 -0.55 8.25 7.40 3iylR1 ILE 193 HA -0.19 -0.07 0.29 -0.75 4.18 3.46 3iylR1 ILE 193 HB -0.44 -0.03 0.15 -0.04 1.89 1.53 3iylR1 ILE 193 HG12 -0.92 -0.02 0.18 -0.04 1.49 0.68 3iylR1 ILE 193 HG13 -1.98 0.04 -0.01 -0.04 1.21 -0.78 3iylR1 ILE 193 HG23 -0.12 -0.01 -0.02 -0.04 0.93 0.74 3iylR1 ILE 193 HD13 -0.12 -0.01 0.04 -0.04 0.88 0.75 3iylR1 LEU 194 H -0.26 0.15 -0.09 -0.55 8.37 7.62 3iylR1 LEU 194 HA -0.09 -0.04 0.35 -0.75 4.35 3.81 3iylR1 LEU 194 HB2 -0.15 0.26 0.03 -0.04 1.64 1.75 3iylR1 LEU 194 HB3 -0.10 -0.16 -0.04 -0.04 1.64 1.30 3iylR1 LEU 194 HG -0.16 0.09 0.07 -0.04 1.64 1.60 3iylR1 LEU 194 HD13 -0.10 -0.05 -0.06 -0.04 0.93 0.67 3iylR1 LEU 194 HD23 -0.09 -0.03 0.02 -0.04 0.89 0.76 3iylR1 PRO 195 HA -0.04 0.11 0.52 -0.51 4.44 4.53 3iylR1 PRO 195 HB2 -0.01 -0.11 -0.00 -0.04 2.28 2.12 3iylR1 PRO 195 HB3 -0.02 0.06 0.14 -0.04 2.02 2.17 3iylR1 PRO 195 HG2 0.00 -0.08 0.08 -0.04 2.03 1.99 3iylR1 PRO 195 HG3 -0.01 0.04 0.08 -0.04 2.03 2.11 3iylR1 PRO 195 HD2 -0.04 0.01 0.20 -0.04 3.68 3.81 3iylR1 PRO 195 HD3 -0.04 0.21 0.14 -0.04 3.65 3.91 3iylR1 LEU 196 H -0.03 0.15 0.18 -0.55 8.37 8.13 3iylR1 LEU 196 HA -0.04 0.11 0.28 -0.75 4.35 3.95 3iylR1 LEU 196 HB2 -0.02 -0.04 0.10 -0.04 1.64 1.64 3iylR1 LEU 196 HB3 -0.02 -0.01 0.15 -0.04 1.64 1.72 3iylR1 LEU 196 HG -0.02 -0.03 0.07 -0.04 1.64 1.61 3iylR1 LEU 196 HD13 -0.04 0.03 0.06 -0.04 0.93 0.94 3iylR1 LEU 196 HD23 -0.02 0.00 0.11 -0.04 0.89 0.94 3iylR1 ASP 197 H -0.01 0.17 -0.66 -0.55 8.40 7.35 3iylR1 ASP 197 HA -0.02 0.21 0.97 -0.75 4.63 5.04 3iylR1 ASP 197 HB2 0.03 -0.02 0.02 -0.04 2.71 2.70 3iylR1 ASP 197 HB3 0.04 0.01 0.19 -0.04 2.70 2.90 3iylR1 ASN 198 H -0.04 0.34 -0.06 -0.55 8.53 8.22 3iylR1 ASN 198 HA 0.10 0.14 0.54 -0.75 4.76 4.78 3iylR1 ASN 198 HB2 -0.05 0.29 0.11 -0.04 2.88 3.18 3iylR1 ASN 198 HB3 -0.11 -0.64 0.25 -0.04 2.79 2.26 3iylR1 ASN 198 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 3iylR1 ASN 198 HD22 0.03 0.05 0.02 -0.04 7.74 7.80 3iylR1 LEU 199 H -0.23 -0.40 0.24 -0.55 8.37 7.43 3iylR1 LEU 199 HA -0.01 0.13 0.31 -0.75 4.35 4.02 3iylR1 LEU 199 HB2 -0.78 0.10 -0.19 -0.04 1.64 0.73 3iylR1 LEU 199 HB3 0.39 -0.04 -0.02 -0.04 1.64 1.93 3iylR1 LEU 199 HG 0.41 -0.02 0.03 -0.04 1.64 2.02 3iylR1 LEU 199 HD13 0.50 -0.01 0.05 -0.04 0.93 1.43 3iylR1 LEU 199 HD23 0.10 0.05 0.05 -0.04 0.89 1.06 3iylR1 CYS 200 H -0.20 -0.13 0.17 -0.55 8.50 7.79 3iylR1 CYS 200 HA -0.10 0.10 0.50 -0.75 4.58 4.32 3iylR1 CYS 200 HB2 -0.44 0.02 -0.06 -0.04 2.97 2.45 3iylR1 CYS 200 HB3 -0.17 0.08 0.02 -0.04 2.97 2.86 3iylR1 LEU 201 H -0.05 -0.09 -0.22 -0.55 8.37 7.46 3iylR1 LEU 201 HA -0.05 0.25 0.79 -0.75 4.35 4.59 3iylR1 LEU 201 HB2 -0.06 -0.04 -0.10 -0.04 1.64 1.40 3iylR1 LEU 201 HB3 -0.06 0.07 -0.02 -0.04 1.64 1.59 3iylR1 LEU 201 HG -0.08 -0.19 -0.15 -0.04 1.64 1.17 3iylR1 LEU 201 HD13 -0.07 0.08 -0.15 -0.04 0.93 0.75 3iylR1 LEU 201 HD23 -0.09 0.07 -0.08 -0.04 0.89 0.75 3iylR1 THR 202 H -0.01 -0.09 -0.29 -0.55 8.28 7.34 3iylR1 THR 202 HA -0.19 0.18 0.59 -0.75 4.39 4.22 3iylR1 THR 202 HB -0.13 0.03 -0.01 -0.04 4.32 4.17 3iylR1 THR 202 HG23 -0.49 0.01 0.01 -0.04 1.22 0.70 3iylR1 TYR 203 H 0.18 0.04 -0.40 -0.55 8.29 7.56 3iylR1 TYR 203 HA 0.03 0.20 0.57 -0.75 4.56 4.60 3iylR1 TYR 203 HB2 0.12 0.05 -0.05 -0.04 3.06 3.14 3iylR1 TYR 203 HB3 -0.08 -0.11 0.04 -0.04 2.98 2.80 3iylR1 TYR 203 HD2 0.01 0.04 -0.05 -0.04 7.15 7.11 3iylR1 TYR 203 HE2 -0.04 0.04 -0.09 -0.04 6.85 6.72 3iylR1 PRO 204 HA 0.13 0.16 0.39 -0.51 4.44 4.61 3iylR1 PRO 204 HB2 0.04 -0.05 0.03 -0.04 2.28 2.26 3iylR1 PRO 204 HB3 0.01 0.10 0.07 -0.04 2.02 2.17 3iylR1 PRO 204 HG2 0.01 0.01 -0.12 -0.04 2.03 1.90 3iylR1 PRO 204 HG3 -0.01 0.14 -0.02 -0.04 2.03 2.10 3iylR1 PRO 204 HD2 0.00 0.20 -0.62 -0.04 3.68 3.22 3iylR1 PRO 204 HD3 0.03 0.21 -0.33 -0.04 3.65 3.53 3iylR1 ASN 205 H 0.10 0.23 -0.21 -0.55 8.53 8.11 3iylR1 ASN 205 HA 0.27 0.02 1.03 -0.75 4.76 5.33 3iylR1 ASN 205 HB2 0.18 0.01 0.15 -0.04 2.88 3.18 3iylR1 ASN 205 HB3 0.10 0.03 0.02 -0.04 2.79 2.91 3iylR1 ASN 205 HD21 0.04 0.05 -0.03 -0.04 7.03 7.05 3iylR1 ASN 205 HD22 0.05 -0.06 -0.01 -0.04 7.74 7.69 3iylR1 GLU 206 H 0.18 -0.31 -0.05 -0.55 8.60 7.87 3iylR1 GLU 206 HA -0.02 0.11 0.55 -0.75 4.29 4.18 3iylR1 GLU 206 HB2 0.12 -0.03 -0.10 -0.04 2.09 2.04 3iylR1 GLU 206 HB3 -0.00 -0.00 -0.00 -0.04 1.99 1.94 3iylR1 GLU 206 HG2 -0.22 -0.04 0.11 -0.04 2.34 2.15 3iylR1 GLU 206 HG3 -0.12 0.07 0.18 -0.04 2.34 2.42 3iylR1 PHE 207 H 0.24 -0.15 0.08 -0.55 8.34 7.96 3iylR1 PHE 207 HA 0.07 0.15 0.68 -0.75 4.62 4.77 3iylR1 PHE 207 HB2 0.12 0.05 -0.05 -0.04 3.15 3.23 3iylR1 PHE 207 HB3 0.14 0.05 -0.07 -0.04 3.06 3.14 3iylR1 PHE 207 HD2 0.25 -0.03 -0.06 -0.04 7.28 7.39 3iylR1 PHE 207 HE2 0.28 0.11 -0.14 -0.04 7.38 7.58 3iylR1 PHE 207 HZ 0.22 0.00 -0.03 -0.04 7.32 7.48 3iylR1 TYR 208 H 0.32 0.33 0.29 -0.55 8.29 8.68 3iylR1 TYR 208 HA 0.11 0.09 0.46 -0.75 4.56 4.46 3iylR1 TYR 208 HB2 0.15 0.33 0.29 -0.04 3.06 3.78 3iylR1 TYR 208 HB3 0.07 -0.16 0.25 -0.04 2.98 3.11 3iylR1 TYR 208 HD2 0.11 0.00 -0.01 -0.04 7.15 7.22 3iylR1 TYR 208 HE2 -0.12 0.01 -0.06 -0.04 6.85 6.63 3iylR1 ASN 209 H 0.01 0.05 -0.41 -0.55 8.53 7.63 3iylR1 ASN 209 HA -0.36 0.09 0.34 -0.75 4.76 4.08 3iylR1 ASN 209 HB2 -0.12 0.02 -0.17 -0.04 2.88 2.57 3iylR1 ASN 209 HB3 -0.17 0.05 -0.04 -0.04 2.79 2.58 3iylR1 ASN 209 HD21 0.02 0.03 -0.04 -0.04 7.03 7.01 3iylR1 ASN 209 HD22 -0.06 0.02 -0.03 -0.04 7.74 7.63 3iylR1 VAL 210 H -0.16 0.07 -0.59 -0.55 8.24 7.01 3iylR1 VAL 210 HA -0.43 0.18 0.50 -0.75 4.13 3.62 3iylR1 VAL 210 HB -0.20 0.08 0.10 -0.04 2.12 2.06 3iylR1 VAL 210 HG13 -1.80 0.00 -0.17 -0.04 0.97 -1.04 3iylR1 VAL 210 HG23 -0.12 0.02 0.01 -0.04 0.95 0.82 3iylR1 ALA 211 H -0.08 0.78 -0.03 -0.55 8.40 8.52 3iylR1 ALA 211 HA 0.13 -0.02 0.35 -0.75 4.34 4.05 3iylR1 ALA 211 HB3 0.11 0.01 0.11 -0.04 1.41 1.60 3iylR1 ILE 212 H -0.37 0.81 0.04 -0.55 8.25 8.18 3iylR1 ILE 212 HA -0.16 0.11 0.36 -0.75 4.18 3.74 3iylR1 ILE 212 HB -0.48 0.04 0.06 -0.04 1.89 1.46 3iylR1 ILE 212 HG12 -0.36 0.12 -0.01 -0.04 1.49 1.19 3iylR1 ILE 212 HG13 -0.89 -0.02 0.03 -0.04 1.21 0.29 3iylR1 ILE 212 HG23 -0.05 -0.00 -0.17 -0.04 0.93 0.66 3iylR1 ILE 212 HD13 -0.60 -0.04 -0.10 -0.04 0.88 0.10 3iylR1 HIS 213 H -0.29 0.37 -0.77 -0.55 8.41 7.17 3iylR1 HIS 213 HA -0.09 0.02 0.74 -0.75 4.63 4.54 3iylR1 HIS 213 HB2 -0.23 0.27 0.10 -0.04 3.26 3.36 3iylR1 HIS 213 HB3 -0.14 -0.23 0.24 -0.04 3.20 3.03 3iylR1 HIS 213 HD2 -0.19 0.03 0.13 -0.04 6.97 6.89 3iylR1 HIS 213 HE1 -0.07 -0.05 -0.01 -0.04 7.75 7.58 3iylR1 ARG 214 H -0.10 1.03 0.04 -0.55 8.46 8.88 3iylR1 ARG 214 HA -0.23 0.11 1.03 -0.75 4.34 4.49 3iylR1 ARG 214 HB2 -0.55 0.03 0.05 -0.04 1.90 1.39 3iylR1 ARG 214 HB3 -0.60 -0.05 0.06 -0.04 1.80 1.16 3iylR1 ARG 214 HG2 -0.20 -0.03 -0.08 -0.04 1.67 1.31 3iylR1 ARG 214 HG3 -0.25 0.04 -0.35 -0.04 1.67 1.06 3iylR1 ARG 214 HD2 -0.58 -0.01 -0.17 -0.04 3.22 2.42 3iylR1 ARG 214 HD3 -0.05 -0.03 -0.12 -0.04 3.22 2.98 3iylR1 TYR 215 H -0.02 0.37 -0.00 -0.55 8.29 8.08 3iylR1 TYR 215 HA 0.02 0.28 0.95 -0.75 4.56 5.05 3iylR1 TYR 215 HB2 0.01 -0.02 0.15 -0.04 3.06 3.16 3iylR1 TYR 215 HB3 0.03 -0.01 0.09 -0.04 2.98 3.05 3iylR1 TYR 215 HD2 0.02 0.07 -0.03 -0.04 7.15 7.17 3iylR1 TYR 215 HE2 0.05 -0.02 -0.07 -0.04 6.85 6.77 3iylR1 PRO 216 HA -0.03 0.14 0.29 -0.51 4.44 4.34 3iylR1 PRO 216 HB2 -0.03 0.01 0.08 -0.04 2.28 2.30 3iylR1 PRO 216 HB3 -0.03 0.03 -0.03 -0.04 2.02 1.95 3iylR1 PRO 216 HG2 0.02 0.06 -0.08 -0.04 2.03 1.98 3iylR1 PRO 216 HG3 -0.01 0.02 -0.04 -0.04 2.03 1.97 3iylR1 PRO 216 HD2 -0.00 0.15 0.14 -0.04 3.68 3.93 3iylR1 PRO 216 HD3 -0.05 0.09 -0.17 -0.04 3.65 3.48 3iylR1 ALA 217 H 0.11 -0.11 -1.21 -0.55 8.40 6.65 3iylR1 ALA 217 HA 0.02 0.11 0.66 -0.75 4.34 4.37 3iylR1 ALA 217 HB3 0.09 0.04 0.07 -0.04 1.41 1.56 3iylR1 LEU 218 H 0.07 0.15 0.03 -0.55 8.37 8.06 3iylR1 LEU 218 HA -0.13 0.02 0.43 -0.75 4.35 3.91 3iylR1 LEU 218 HB2 -0.06 0.03 0.15 -0.04 1.64 1.71 3iylR1 LEU 218 HB3 -0.06 -0.04 -0.03 -0.04 1.64 1.47 3iylR1 LEU 218 HG 0.11 -0.03 0.07 -0.04 1.64 1.74 3iylR1 LEU 218 HD13 0.10 -0.00 -0.10 -0.04 0.93 0.89 3iylR1 LEU 218 HD23 0.30 0.01 -0.03 -0.04 0.89 1.13 3iylR1 LYS 219 H -0.18 0.18 0.14 -0.55 8.42 8.00 3iylR1 LYS 219 HA -0.11 0.19 0.71 -0.75 4.32 4.35 3iylR1 LYS 219 HB2 -0.12 -0.14 0.09 -0.04 1.87 1.67 3iylR1 LYS 219 HB3 -0.10 0.03 -0.05 -0.04 1.79 1.63 3iylR1 LYS 219 HG2 -0.10 0.06 -0.27 -0.04 1.46 1.11 3iylR1 LYS 219 HG3 -0.09 0.19 -0.09 -0.04 1.46 1.42 3iylR1 LYS 219 HD2 -0.07 -0.23 -0.02 -0.04 1.69 1.33 3iylR1 LYS 219 HD3 -0.10 0.11 -0.31 -0.04 1.68 1.35 3iylR1 LYS 219 HE2 -0.06 -0.06 0.02 -0.04 2.99 2.86 3iylR1 LYS 219 HE3 -0.05 -0.00 0.02 -0.04 2.99 2.91 3iylR1 PRO 220 HA -0.08 0.00 0.36 -0.51 4.44 4.21 3iylR1 PRO 220 HB2 -0.01 0.07 -0.14 -0.04 2.28 2.16 3iylR1 PRO 220 HB3 -0.09 -0.01 -0.01 -0.04 2.02 1.87 3iylR1 PRO 220 HG2 -0.03 0.01 -0.05 -0.04 2.03 1.93 3iylR1 PRO 220 HG3 -0.08 0.04 -0.00 -0.04 2.03 1.94 3iylR1 PRO 220 HD2 -0.06 0.05 0.12 -0.04 3.68 3.76 3iylR1 PRO 220 HD3 -0.12 0.27 0.16 -0.04 3.65 3.91 3iylR1 GLY 221 H -0.07 0.07 0.07 -0.55 8.43 7.95 3iylR1 GLY 221 HA2 -0.05 0.09 0.21 -0.51 4.01 3.75 3iylR1 GLY 221 HA3 -0.04 -0.02 0.14 -0.51 4.01 3.57 3iylR1 ASN 222 H -0.01 0.60 0.25 -0.55 8.53 8.82 3iylR1 ASN 222 HA 0.00 0.07 0.31 -0.75 4.76 4.39 3iylR1 ASN 222 HB2 0.01 0.18 0.17 -0.04 2.88 3.20 3iylR1 ASN 222 HB3 0.00 -0.10 0.07 -0.04 2.79 2.73 3iylR1 ASN 222 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.90 3iylR1 ASN 222 HD22 0.00 0.07 -0.05 -0.04 7.74 7.73 3iylR1 PRO 223 HA 0.01 0.10 0.53 -0.51 4.44 4.57 3iylR1 PRO 223 HB2 0.01 -0.04 0.14 -0.04 2.28 2.35 3iylR1 PRO 223 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 3iylR1 PRO 223 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 3iylR1 PRO 223 HG3 0.02 0.07 0.08 -0.04 2.03 2.15 3iylR1 PRO 223 HD2 0.01 0.06 0.19 -0.04 3.68 3.89 3iylR1 PRO 223 HD3 0.01 0.32 0.14 -0.04 3.65 4.08 3iylR1 ASP 224 H 0.00 0.15 -0.11 -0.55 8.40 7.90 3iylR1 ASP 224 HA 0.00 0.22 0.85 -0.75 4.63 4.95 3iylR1 ASP 224 HB2 0.00 -0.01 0.14 -0.04 2.71 2.81 3iylR1 ASP 224 HB3 0.00 0.02 0.20 -0.04 2.70 2.89 3iylR1 THR 225 H 0.00 -0.22 -0.12 -0.55 8.28 7.40 3iylR1 THR 225 HA 0.00 0.03 0.25 -0.75 4.39 3.92 3iylR1 THR 225 HB 0.00 0.14 0.03 -0.04 4.32 4.45 3iylR1 THR 225 HG23 0.00 -0.01 -0.20 -0.04 1.22 0.97 3iylR1 LYS 226 H 0.00 -0.19 -0.02 -0.55 8.42 7.66 3iylR1 LYS 226 HA 0.00 0.29 0.28 -0.75 4.32 4.14 3iylR1 LYS 226 HB2 0.01 -0.06 -0.12 -0.04 1.87 1.66 3iylR1 LYS 226 HB3 0.01 -0.03 0.20 -0.04 1.79 1.93 3iylR1 LYS 226 HG2 0.01 -0.06 0.07 -0.04 1.46 1.44 3iylR1 LYS 226 HG3 0.01 0.13 0.14 -0.04 1.46 1.71 3iylR1 LYS 226 HD2 0.01 0.18 0.20 -0.04 1.69 2.04 3iylR1 LYS 226 HD3 0.01 -0.07 0.02 -0.04 1.68 1.59 3iylR1 LYS 226 HE2 0.01 -0.02 0.06 -0.04 2.99 3.00 3iylR1 LYS 226 HE3 0.01 0.02 0.08 -0.04 2.99 3.06 3iylR1 LEU 227 H -0.00 0.15 -0.25 -0.55 8.37 7.72 3iylR1 LEU 227 HA -0.01 0.09 0.71 -0.75 4.35 4.39 3iylR1 LEU 227 HB2 -0.00 0.18 -0.06 -0.04 1.64 1.72 3iylR1 LEU 227 HB3 -0.01 -0.01 -0.14 -0.04 1.64 1.44 3iylR1 LEU 227 HG -0.01 -0.06 0.03 -0.04 1.64 1.56 3iylR1 LEU 227 HD13 -0.00 0.01 0.06 -0.04 0.93 0.96 3iylR1 LEU 227 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 3iylR1 PRO 228 HA -0.05 0.19 0.26 -0.51 4.44 4.33 3iylR1 PRO 228 HB2 -0.03 -0.10 0.18 -0.04 2.28 2.28 3iylR1 PRO 228 HB3 -0.06 0.10 0.14 -0.04 2.02 2.16 3iylR1 PRO 228 HG2 -0.04 0.00 0.10 -0.04 2.03 2.05 3iylR1 PRO 228 HG3 -0.07 0.11 0.04 -0.04 2.03 2.07 3iylR1 PRO 228 HD2 -0.02 0.09 0.20 -0.04 3.68 3.91 3iylR1 PRO 228 HD3 -0.04 0.13 0.02 -0.04 3.65 3.73 3iylR1 ASP 229 H -0.03 -0.15 0.16 -0.55 8.40 7.83 3iylR1 ASP 229 HA 0.02 0.08 0.53 -0.75 4.63 4.50 3iylR1 ASP 229 HB2 0.01 0.02 -0.31 -0.04 2.71 2.39 3iylR1 ASP 229 HB3 -0.00 0.35 -0.05 -0.04 2.70 2.96 3iylR1 ALA 230 H -0.03 -0.10 0.10 -0.55 8.40 7.82 3iylR1 ALA 230 HA -0.03 -0.02 0.39 -0.75 4.34 3.93 3iylR1 ALA 230 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 3iylR1 GLN 231 H -0.02 0.43 0.26 -0.55 8.47 8.60 3iylR1 GLN 231 HA -0.10 0.04 0.49 -0.75 4.36 4.03 3iylR1 GLN 231 HB2 0.03 0.01 -0.03 -0.04 2.15 2.12 3iylR1 GLN 231 HB3 -0.08 0.03 -0.01 -0.04 2.02 1.92 3iylR1 GLN 231 HG2 0.04 0.04 0.13 -0.04 2.40 2.56 3iylR1 GLN 231 HG3 0.09 -0.02 0.03 -0.04 2.39 2.44 3iylR1 GLN 231 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.88 3iylR1 GLN 231 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.63 3iylR1 ALA 232 H -0.22 0.19 0.16 -0.55 8.40 7.97 3iylR1 ALA 232 HA -0.34 0.13 0.78 -0.75 4.34 4.16 3iylR1 ALA 232 HB3 -0.12 0.01 0.01 -0.04 1.41 1.28 3iylR1 HIS 233 H -0.25 0.18 -0.04 -0.55 8.41 7.76 3iylR1 HIS 233 HA -0.01 0.23 0.90 -0.75 4.63 4.99 3iylR1 HIS 233 HB2 -0.02 0.00 0.14 -0.04 3.26 3.35 3iylR1 HIS 233 HB3 -0.02 -0.02 0.01 -0.04 3.20 3.13 3iylR1 HIS 233 HD2 -0.02 0.04 -0.19 -0.04 6.97 6.75 3iylR1 HIS 233 HE1 -0.02 0.05 -0.09 -0.04 7.75 7.64 3iylR1 PRO 234 HA 0.04 0.17 0.66 -0.51 4.44 4.80 3iylR1 PRO 234 HB2 -0.03 0.04 -0.33 -0.04 2.28 1.92 3iylR1 PRO 234 HB3 -0.02 0.14 -0.32 -0.04 2.02 1.77 3iylR1 PRO 234 HG2 -0.00 -0.12 -0.16 -0.04 2.03 1.71 3iylR1 PRO 234 HG3 -0.02 0.06 -0.14 -0.04 2.03 1.89 3iylR1 PRO 234 HD2 -0.02 0.20 0.11 -0.04 3.68 3.94 3iylR1 PRO 234 HD3 -0.05 0.06 -0.47 -0.04 3.65 3.14 3iylR1 LEU 235 H -0.02 0.22 0.25 -0.55 8.37 8.27 3iylR1 LEU 235 HA 0.05 0.02 0.35 -0.75 4.35 4.02 3iylR1 LEU 235 HB2 -0.03 0.15 0.22 -0.04 1.64 1.94 3iylR1 LEU 235 HB3 0.36 -0.03 0.00 -0.04 1.64 1.93 3iylR1 LEU 235 HG -0.18 0.01 0.07 -0.04 1.64 1.49 3iylR1 LEU 235 HD13 0.30 -0.02 0.07 -0.04 0.93 1.25 3iylR1 LEU 235 HD23 -0.65 0.01 0.08 -0.04 0.89 0.30 3iylR1 GLY 236 H 0.04 0.24 -0.49 -0.55 8.43 7.66 3iylR1 GLY 236 HA2 0.08 0.08 0.57 -0.51 4.01 4.23 3iylR1 GLY 236 HA3 0.05 0.04 0.30 -0.51 4.01 3.88 3iylR1 GLU 237 H 0.03 0.38 -0.75 -0.55 8.60 7.72 3iylR1 GLU 237 HA 0.02 0.11 0.29 -0.75 4.29 3.96 3iylR1 GLU 237 HB2 0.03 0.14 0.04 -0.04 2.09 2.26 3iylR1 GLU 237 HB3 0.02 -0.15 0.07 -0.04 1.99 1.88 3iylR1 GLU 237 HG2 0.03 -0.05 -0.05 -0.04 2.34 2.23 3iylR1 GLU 237 HG3 0.03 -0.03 -0.12 -0.04 2.34 2.18 3iylR1 VAL 238 H 0.03 0.09 -0.13 -0.55 8.24 7.68 3iylR1 VAL 238 HA 0.12 0.12 0.54 -0.75 4.13 4.15 3iylR1 VAL 238 HB 0.05 -0.05 0.11 -0.04 2.12 2.19 3iylR1 VAL 238 HG13 0.21 0.00 -0.09 -0.04 0.97 1.06 3iylR1 VAL 238 HG23 0.03 0.01 0.03 -0.04 0.95 0.99 3iylR1 ALA 239 H 0.06 0.09 0.02 -0.55 8.40 8.02 3iylR1 ALA 239 HA 0.11 0.02 0.38 -0.75 4.34 4.09 3iylR1 ALA 239 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 3iylR1 GLY 240 H 0.05 0.73 -0.20 -0.55 8.43 8.46 3iylR1 GLY 240 HA2 0.03 0.02 0.35 -0.51 4.01 3.90 3iylR1 GLY 240 HA3 0.01 0.08 0.18 -0.51 4.01 3.78 3iylR1 ALA 241 H 0.05 0.37 -0.40 -0.55 8.40 7.87 3iylR1 ALA 241 HA -0.07 0.05 0.62 -0.75 4.34 4.18 3iylR1 ALA 241 HB3 -0.10 0.03 0.20 -0.04 1.41 1.50 3iylR1 PHE 242 H 0.20 0.53 0.00 -0.55 8.34 8.52 3iylR1 PHE 242 HA 0.00 0.09 0.66 -0.75 4.62 4.61 3iylR1 PHE 242 HB2 -0.00 0.08 0.13 -0.04 3.15 3.31 3iylR1 PHE 242 HB3 -0.00 -0.08 0.24 -0.04 3.06 3.17 3iylR1 PHE 242 HD2 -0.00 0.04 0.02 -0.04 7.28 7.30 3iylR1 PHE 242 HE2 -0.01 -0.03 -0.00 -0.04 7.38 7.30 3iylR1 PHE 242 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 3iylR1 ASN 243 H 0.03 0.13 -0.60 -0.55 8.53 7.55 3iylR1 ASN 243 HA 0.07 0.01 0.94 -0.75 4.76 5.02 3iylR1 ASN 243 HB2 0.04 0.09 0.01 -0.04 2.88 2.98 3iylR1 ASN 243 HB3 0.04 -0.06 0.02 -0.04 2.79 2.76 3iylR1 ASN 243 HD21 0.06 -0.12 -0.12 -0.04 7.03 6.80 3iylR1 ASN 243 HD22 0.05 -0.03 -0.21 -0.04 7.74 7.51 3iylR1 ALA 244 H -0.01 0.10 0.00 -0.55 8.40 7.95 3iylR1 ALA 244 HA 0.01 0.05 0.41 -0.75 4.34 4.06 3iylR1 ALA 244 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 3iylR1 ALA 245 H 0.01 0.13 0.19 -0.55 8.40 8.18 3iylR1 ALA 245 HA 0.01 0.10 0.73 -0.75 4.34 4.43 3iylR1 ALA 245 HB3 0.01 0.02 0.21 -0.04 1.41 1.61 3iylR1 THR 246 H -0.00 0.23 0.21 -0.55 8.28 8.17 3iylR1 THR 246 HA -0.02 -0.03 0.39 -0.75 4.39 3.98 3iylR1 THR 246 HB -0.02 -0.18 0.02 -0.04 4.32 4.10 3iylR1 THR 246 HG23 -0.06 0.04 0.04 -0.04 1.22 1.20 3iylR1 SER 247 H -0.01 0.10 0.20 -0.55 8.46 8.20 3iylR1 SER 247 HA 0.00 0.15 0.25 -0.75 4.49 4.14 3iylR1 SER 247 HB2 -0.00 -0.00 0.11 -0.04 3.95 4.02 3iylR1 SER 247 HB3 -0.00 0.04 0.17 -0.04 3.93 4.10 3iylR1 GLU 248 H -0.00 -0.00 -0.45 -0.55 8.60 7.60 3iylR1 GLU 248 HA -0.00 0.06 0.45 -0.75 4.29 4.05 3iylR1 GLU 248 HB2 0.00 -0.03 0.03 -0.04 2.09 2.04 3iylR1 GLU 248 HB3 0.00 -0.00 -0.03 -0.04 1.99 1.92 3iylR1 GLU 248 HG2 -0.00 0.01 -0.00 -0.04 2.34 2.30 3iylR1 GLU 248 HG3 -0.00 0.02 0.01 -0.04 2.34 2.32 3iylR1 VAL 249 H 0.00 0.27 -0.19 -0.55 8.24 7.77 3iylR1 VAL 249 HA 0.01 0.15 0.52 -0.75 4.13 4.05 3iylR1 VAL 249 HB 0.01 -0.16 -0.18 -0.04 2.12 1.75 3iylR1 VAL 249 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.72 3iylR1 VAL 249 HG23 0.02 -0.03 -0.04 -0.04 0.95 0.86 3iylR1 GLY 250 H 0.01 0.29 -0.09 -0.55 8.43 8.09 3iylR1 GLY 250 HA2 0.01 0.06 0.27 -0.51 4.01 3.84 3iylR1 GLY 250 HA3 0.01 -0.06 0.34 -0.51 4.01 3.80 3iylR1 SER 251 H 0.02 0.02 0.00 -0.55 8.46 7.96 3iylR1 SER 251 HA 0.03 0.19 0.78 -0.75 4.49 4.73 3iylR1 SER 251 HB2 0.02 0.21 -0.01 -0.04 3.95 4.13 3iylR1 SER 251 HB3 0.02 -0.11 0.07 -0.04 3.93 3.88 3iylR1 LEU 252 H 0.05 0.29 0.13 -0.55 8.37 8.30 3iylR1 LEU 252 HA 0.05 0.05 0.35 -0.75 4.35 4.03 3iylR1 LEU 252 HB2 0.15 0.15 0.14 -0.04 1.64 2.03 3iylR1 LEU 252 HB3 0.09 -0.01 0.06 -0.04 1.64 1.74 3iylR1 LEU 252 HG 0.08 0.07 0.13 -0.04 1.64 1.88 3iylR1 LEU 252 HD13 0.23 0.01 0.03 -0.04 0.93 1.15 3iylR1 LEU 252 HD23 0.05 -0.03 -0.07 -0.04 0.89 0.80 3iylR1 VAL 253 H 0.07 0.25 -0.08 -0.55 8.24 7.93 3iylR1 VAL 253 HA 0.03 0.04 0.38 -0.75 4.13 3.83 3iylR1 VAL 253 HB 0.06 0.15 0.18 -0.04 2.12 2.47 3iylR1 VAL 253 HG13 0.04 0.00 -0.05 -0.04 0.97 0.93 3iylR1 VAL 253 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 3iylR1 GLY 254 H 0.03 0.18 -0.40 -0.55 8.43 7.69 3iylR1 GLY 254 HA2 0.02 0.10 0.63 -0.51 4.01 4.26 3iylR1 GLY 254 HA3 0.02 0.03 0.37 -0.51 4.01 3.93 3iylR1 SER 255 H 0.02 0.30 0.18 -0.55 8.46 8.41 3iylR1 SER 255 HA 0.01 0.03 0.29 -0.75 4.49 4.07 3iylR1 SER 255 HB2 0.01 -0.13 0.11 -0.04 3.95 3.90 3iylR1 SER 255 HB3 0.02 -0.11 0.15 -0.04 3.93 3.94 3iylR1 SER 256 H 0.02 0.42 -0.59 -0.55 8.46 7.76 3iylR1 SER 256 HA 0.01 0.01 0.50 -0.75 4.49 4.25 3iylR1 SER 256 HB2 0.00 -0.08 0.10 -0.04 3.95 3.93 3iylR1 SER 256 HB3 0.02 0.40 0.19 -0.04 3.93 4.49 3iylR1 SER 257 H 0.01 0.47 0.05 -0.55 8.46 8.45 3iylR1 SER 257 HA 0.01 -0.02 0.54 -0.75 4.49 4.26 3iylR1 SER 257 HB2 0.01 -0.07 0.09 -0.04 3.95 3.94 3iylR1 SER 257 HB3 0.01 0.09 0.23 -0.04 3.93 4.22 3iylR1 THR 258 H 0.01 0.54 -0.02 -0.55 8.28 8.26 3iylR1 THR 258 HA 0.01 0.01 0.31 -0.75 4.39 3.96 3iylR1 THR 258 HB 0.01 -0.02 0.01 -0.04 4.32 4.28 3iylR1 THR 258 HG23 0.01 0.05 -0.14 -0.04 1.22 1.10 3iylR1 LEU 259 H 0.01 0.21 -1.07 -0.55 8.37 6.98 3iylR1 LEU 259 HA 0.01 0.08 0.79 -0.75 4.35 4.47 3iylR1 LEU 259 HB2 0.01 0.28 0.20 -0.04 1.64 2.09 3iylR1 LEU 259 HB3 0.00 -0.03 0.03 -0.04 1.64 1.61 3iylR1 LEU 259 HG 0.01 0.02 -0.04 -0.04 1.64 1.58 3iylR1 LEU 259 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 3iylR1 LEU 259 HD23 0.01 0.02 0.14 -0.04 0.89 1.02 3iylR1 SER 260 H 0.00 0.51 0.28 -0.55 8.46 8.71 3iylR1 SER 260 HA 0.00 0.00 0.41 -0.75 4.49 4.15 3iylR1 SER 260 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.95 3iylR1 SER 260 HB3 -0.00 0.03 0.17 -0.04 3.93 4.08 3iylR1 GLN 261 H 0.01 0.92 -0.22 -0.55 8.47 8.64 3iylR1 GLN 261 HA 0.01 -0.00 0.41 -0.75 4.36 4.02 3iylR1 GLN 261 HB2 0.01 -0.04 -0.01 -0.04 2.15 2.07 3iylR1 GLN 261 HB3 0.01 0.06 0.01 -0.04 2.02 2.06 3iylR1 GLN 261 HG2 0.01 -0.01 -0.06 -0.04 2.40 2.31 3iylR1 GLN 261 HG3 0.01 0.04 -0.21 -0.04 2.39 2.19 3iylR1 GLN 261 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 3iylR1 GLN 261 HE22 0.01 0.04 -0.22 -0.04 7.69 7.47 3iylR1 ALA 262 H 0.01 0.37 -0.18 -0.55 8.40 8.05 3iylR1 ALA 262 HA 0.01 -0.03 0.44 -0.75 4.34 4.00 3iylR1 ALA 262 HB3 0.01 0.03 0.22 -0.04 1.41 1.63 3iylR1 ILE 263 H 0.00 0.69 -0.20 -0.55 8.25 8.19 3iylR1 ILE 263 HA -0.00 -0.04 0.29 -0.75 4.18 3.68 3iylR1 ILE 263 HB -0.00 0.13 0.09 -0.04 1.89 2.07 3iylR1 ILE 263 HG12 -0.00 -0.09 -0.13 -0.04 1.49 1.23 3iylR1 ILE 263 HG13 0.00 0.31 -0.07 -0.04 1.21 1.41 3iylR1 ILE 263 HG23 -0.00 -0.03 -0.10 -0.04 0.93 0.76 3iylR1 ILE 263 HD13 -0.00 0.00 -0.09 -0.04 0.88 0.75 3iylR1 SER 264 H 0.00 0.54 -0.28 -0.55 8.46 8.19 3iylR1 SER 264 HA 0.00 -0.02 0.41 -0.75 4.49 4.13 3iylR1 SER 264 HB2 0.00 0.12 0.25 -0.04 3.95 4.28 3iylR1 SER 264 HB3 0.00 -0.09 0.07 -0.04 3.93 3.87 3iylR1 THR 265 H 0.00 0.42 -0.01 -0.55 8.28 8.15 3iylR1 THR 265 HA 0.00 -0.07 0.36 -0.75 4.39 3.93 3iylR1 THR 265 HB 0.00 0.06 0.12 -0.04 4.32 4.46 3iylR1 THR 265 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 3iylR1 MET 266 H -0.00 0.67 -0.08 -0.55 8.47 8.51 3iylR1 MET 266 HA -0.02 -0.13 0.27 -0.75 4.52 3.89 3iylR1 MET 266 HB2 -0.00 0.16 0.11 -0.04 2.15 2.38 3iylR1 MET 266 HB3 -0.01 -0.06 -0.06 -0.04 2.03 1.85 3iylR1 MET 266 HG2 -0.00 0.09 -0.02 -0.04 2.63 2.65 3iylR1 MET 266 HG3 -0.01 0.02 -0.07 -0.04 2.56 2.46 3iylR1 MET 266 HE3 -0.02 0.01 -0.26 -0.04 2.10 1.79 3iylR1 ALA 267 H -0.00 0.55 -0.30 -0.55 8.40 8.09 3iylR1 ALA 267 HA -0.01 0.03 0.76 -0.75 4.34 4.37 3iylR1 ALA 267 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 3iylR1 GLY 268 H 0.00 0.63 0.12 -0.55 8.43 8.63 3iylR1 GLY 268 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 3iylR1 GLY 268 HA3 0.01 -0.07 0.37 -0.51 4.01 3.81 3iylR1 LYS 269 H 0.02 0.07 0.10 -0.55 8.42 8.06 3iylR1 LYS 269 HA 0.05 0.02 0.26 -0.75 4.32 3.89 3iylR1 LYS 269 HB2 0.02 -0.07 0.03 -0.04 1.87 1.81 3iylR1 LYS 269 HB3 0.12 0.07 -0.08 -0.04 1.79 1.86 3iylR1 LYS 269 HG2 0.05 0.00 0.01 -0.04 1.46 1.49 3iylR1 LYS 269 HG3 0.06 0.06 0.02 -0.04 1.46 1.56 3iylR1 LYS 269 HD2 0.02 -0.05 0.07 -0.04 1.69 1.69 3iylR1 LYS 269 HD3 0.02 -0.04 0.09 -0.04 1.68 1.71 3iylR1 LYS 269 HE2 0.03 0.06 0.00 -0.04 2.99 3.05 3iylR1 LYS 269 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 3iylR1 ASP 270 H 0.02 -0.07 -0.69 -0.55 8.40 7.11 3iylR1 ASP 270 HA 0.01 0.04 0.22 -0.75 4.63 4.15 3iylR1 ASP 270 HB2 -0.00 0.30 0.42 -0.04 2.71 3.39 3iylR1 ASP 270 HB3 0.03 -0.03 0.33 -0.04 2.70 2.99 3iylR1 LEU 271 H -0.04 0.15 0.00 -0.55 8.37 7.94 3iylR1 LEU 271 HA -0.34 0.08 0.39 -0.75 4.35 3.72 3iylR1 LEU 271 HB2 -0.06 0.07 0.09 -0.04 1.64 1.69 3iylR1 LEU 271 HB3 -0.08 -0.09 -0.08 -0.04 1.64 1.35 3iylR1 LEU 271 HG -0.10 -0.12 -0.00 -0.04 1.64 1.38 3iylR1 LEU 271 HD13 -0.37 0.01 -0.11 -0.04 0.93 0.42 3iylR1 LEU 271 HD23 -0.04 0.01 -0.30 -0.04 0.89 0.52 3iylR1 ASP 272 H -0.02 0.25 -0.09 -0.55 8.40 7.99 3iylR1 ASP 272 HA -0.02 -0.08 0.42 -0.75 4.63 4.19 3iylR1 ASP 272 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.69 3iylR1 ASP 272 HB3 -0.01 0.12 0.05 -0.04 2.70 2.82 3iylR1 LEU 273 H -0.01 0.04 0.15 -0.55 8.37 8.01 3iylR1 LEU 273 HA 0.00 -0.10 0.32 -0.75 4.35 3.83 3iylR1 LEU 273 HB2 -0.01 -0.09 0.04 -0.04 1.64 1.53 3iylR1 LEU 273 HB3 -0.01 0.01 -0.72 -0.04 1.64 0.89 3iylR1 LEU 273 HG -0.04 -0.15 0.16 -0.04 1.64 1.58 3iylR1 LEU 273 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.82 3iylR1 LEU 273 HD23 -0.02 0.02 -0.13 -0.04 0.89 0.73 3iylR1 ILE 274 H 0.02 0.08 -0.16 -0.55 8.25 7.64 3iylR1 ILE 274 HA 0.21 0.22 0.25 -0.75 4.18 4.10 3iylR1 ILE 274 HB -0.01 0.12 0.07 -0.04 1.89 2.03 3iylR1 ILE 274 HG12 0.06 -0.02 -0.60 -0.04 1.49 0.90 3iylR1 ILE 274 HG13 0.17 0.01 -0.04 -0.04 1.21 1.30 3iylR1 ILE 274 HG23 -0.02 -0.05 0.00 -0.04 0.93 0.82 3iylR1 ILE 274 HD13 0.06 -0.02 -0.09 -0.04 0.88 0.78 3iylR1 GLU 275 H 0.03 0.01 -0.30 -0.55 8.60 7.79 3iylR1 GLU 275 HA 0.06 0.23 0.80 -0.75 4.29 4.64 3iylR1 GLU 275 HB2 0.03 -0.02 -0.15 -0.04 2.09 1.91 3iylR1 GLU 275 HB3 0.01 -0.07 0.07 -0.04 1.99 1.96 3iylR1 GLU 275 HG2 0.02 -0.07 0.19 -0.04 2.34 2.44 3iylR1 GLU 275 HG3 0.04 0.05 0.01 -0.04 2.34 2.40 3iylR1 ALA 276 H 0.03 0.42 -0.36 -0.55 8.40 7.94 3iylR1 ALA 276 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 3iylR1 ALA 276 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 3iylR1 ASP 277 H 0.01 0.13 0.11 -0.55 8.40 8.10 3iylR1 ASP 277 HA 0.02 0.14 0.81 -0.75 4.63 4.85 3iylR1 ASP 277 HB2 0.01 0.03 0.15 -0.04 2.71 2.87 3iylR1 ASP 277 HB3 0.01 -0.02 0.27 -0.04 2.70 2.92 3iylR1 THR 278 H 0.02 0.33 -0.21 -0.55 8.28 7.87 3iylR1 THR 278 HA 0.01 0.03 0.37 -0.75 4.39 4.06 3iylR1 THR 278 HB 0.01 -0.01 0.16 -0.04 4.32 4.43 3iylR1 THR 278 HG23 0.00 0.24 -0.48 -0.04 1.22 0.94 3iylR1 PRO 279 HA 0.03 0.27 0.37 -0.51 4.44 4.60 3iylR1 PRO 279 HB2 0.01 0.00 0.06 -0.04 2.28 2.31 3iylR1 PRO 279 HB3 0.02 -0.03 -0.01 -0.04 2.02 1.95 3iylR1 PRO 279 HG2 0.02 0.02 0.05 -0.04 2.03 2.07 3iylR1 PRO 279 HG3 0.02 0.03 0.02 -0.04 2.03 2.05 3iylR1 PRO 279 HD2 0.01 0.10 0.16 -0.04 3.68 3.91 3iylR1 PRO 279 HD3 0.02 0.10 0.15 -0.04 3.65 3.88 3iylR1 LEU 280 H 0.06 0.35 0.29 -0.55 8.37 8.51 3iylR1 LEU 280 HA -0.00 0.18 0.90 -0.75 4.35 4.68 3iylR1 LEU 280 HB2 0.11 -0.13 0.09 -0.04 1.64 1.67 3iylR1 LEU 280 HB3 -0.10 0.06 0.01 -0.04 1.64 1.57 3iylR1 LEU 280 HG -0.00 0.30 -0.42 -0.04 1.64 1.48 3iylR1 LEU 280 HD13 -0.03 -0.04 -0.06 -0.04 0.93 0.75 3iylR1 LEU 280 HD23 -0.08 -0.01 0.04 -0.04 0.89 0.79 3iylR1 PRO 281 HA 0.05 0.30 0.66 -0.51 4.44 4.93 3iylR1 PRO 281 HB2 0.01 -0.09 0.14 -0.04 2.28 2.30 3iylR1 PRO 281 HB3 0.02 0.04 0.18 -0.04 2.02 2.22 3iylR1 PRO 281 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 3iylR1 PRO 281 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 3iylR1 PRO 281 HD2 -0.02 0.14 0.23 -0.04 3.68 3.98 3iylR1 PRO 281 HD3 0.00 0.22 0.16 -0.04 3.65 3.99 3iylR1 VAL 282 H 0.07 0.49 0.32 -0.55 8.24 8.57 3iylR1 VAL 282 HA 0.27 0.05 0.32 -0.75 4.13 4.02 3iylR1 VAL 282 HB 0.04 0.08 0.07 -0.04 2.12 2.27 3iylR1 VAL 282 HG13 0.00 0.03 -0.17 -0.04 0.97 0.79 3iylR1 VAL 282 HG23 -0.00 0.01 -0.09 -0.04 0.95 0.82 3iylR1 SER 283 H 0.05 0.05 -0.30 -0.55 8.46 7.72 3iylR1 SER 283 HA 0.04 0.07 0.33 -0.75 4.49 4.18 3iylR1 SER 283 HB2 0.01 0.03 0.02 -0.04 3.95 3.97 3iylR1 SER 283 HB3 0.02 -0.03 0.08 -0.04 3.93 3.96 3iylR1 VAL 284 H -0.00 0.33 -0.32 -0.55 8.24 7.70 3iylR1 VAL 284 HA -0.10 0.02 0.36 -0.75 4.13 3.65 3iylR1 VAL 284 HB -0.34 0.12 -0.05 -0.04 2.12 1.81 3iylR1 VAL 284 HG13 -0.34 0.01 0.08 -0.04 0.97 0.68 3iylR1 VAL 284 HG23 -0.08 -0.05 0.08 -0.04 0.95 0.86 3iylR1 PHE 285 H 0.13 0.48 -0.77 -0.55 8.34 7.63 3iylR1 PHE 285 HA -0.16 0.21 0.81 -0.75 4.62 4.73 3iylR1 PHE 285 HB2 -0.07 0.17 0.05 -0.04 3.15 3.26 3iylR1 PHE 285 HB3 -0.09 -0.08 0.09 -0.04 3.06 2.94 3iylR1 PHE 285 HD2 -0.24 0.05 -0.05 -0.04 7.28 6.99 3iylR1 PHE 285 HE2 -0.16 -0.02 -0.11 -0.04 7.38 7.04 3iylR1 PHE 285 HZ -0.11 -0.06 -0.07 -0.04 7.32 7.04 3iylR1 THR 286 H 0.05 0.63 -0.05 -0.55 8.28 8.37 3iylR1 THR 286 HA 0.04 -0.03 0.31 -0.75 4.39 3.96 3iylR1 THR 286 HB 0.04 -0.09 0.12 -0.04 4.32 4.35 3iylR1 THR 286 HG23 0.02 0.00 0.01 -0.04 1.22 1.21 3iylR1 PRO 287 HA 0.04 0.08 0.51 -0.51 4.44 4.55 3iylR1 PRO 287 HB2 -0.00 -0.02 -0.04 -0.04 2.28 2.18 3iylR1 PRO 287 HB3 0.00 0.01 0.00 -0.04 2.02 2.00 3iylR1 PRO 287 HG2 0.02 -0.08 0.03 -0.04 2.03 1.96 3iylR1 PRO 287 HG3 0.02 0.03 -0.11 -0.04 2.03 1.93 3iylR1 PRO 287 HD2 0.06 -0.02 -0.03 -0.04 3.68 3.64 3iylR1 PRO 287 HD3 0.12 0.17 -0.38 -0.04 3.65 3.51 3iylR1 SER 288 H 0.02 0.31 0.25 -0.55 8.46 8.49 3iylR1 SER 288 HA 0.00 0.08 0.74 -0.75 4.49 4.56 3iylR1 SER 288 HB2 0.01 -0.09 0.05 -0.04 3.95 3.87 3iylR1 SER 288 HB3 0.01 0.05 -0.20 -0.04 3.93 3.75 3iylR1 LEU 289 H -0.00 0.11 0.11 -0.55 8.37 8.04 3iylR1 LEU 289 HA -0.01 0.01 0.32 -0.75 4.35 3.91 3iylR1 LEU 289 HB2 -0.00 -0.04 0.03 -0.04 1.64 1.59 3iylR1 LEU 289 HB3 -0.00 0.11 -0.23 -0.04 1.64 1.48 3iylR1 LEU 289 HG -0.01 0.04 0.19 -0.04 1.64 1.82 3iylR1 LEU 289 HD13 -0.01 0.00 0.00 -0.04 0.93 0.88 3iylR1 LEU 289 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 3iylR1 ALA 290 H -0.02 0.03 -0.33 -0.55 8.40 7.54 3iylR1 ALA 290 HA -0.02 0.31 1.01 -0.75 4.34 4.87 3iylR1 ALA 290 HB3 -0.02 0.00 -0.07 -0.04 1.41 1.28 3iylR1 PRO 291 HA -0.08 0.22 1.04 -0.51 4.44 5.10 3iylR1 PRO 291 HB2 -0.08 0.09 -0.00 -0.04 2.28 2.24 3iylR1 PRO 291 HB3 -0.06 -0.03 -0.06 -0.04 2.02 1.83 3iylR1 PRO 291 HG2 -0.05 0.04 0.04 -0.04 2.03 2.02 3iylR1 PRO 291 HG3 -0.04 -0.02 -0.09 -0.04 2.03 1.84 3iylR1 PRO 291 HD2 -0.04 0.16 -0.03 -0.04 3.68 3.73 3iylR1 PRO 291 HD3 -0.03 -0.05 -0.64 -0.04 3.65 2.89 3iylR1 ARG 292 H -0.12 0.03 0.06 -0.55 8.46 7.88 3iylR1 ARG 292 HA -0.14 0.10 0.61 -0.75 4.34 4.16 3iylR1 ARG 292 HB2 -0.12 -0.17 0.12 -0.04 1.90 1.69 3iylR1 ARG 292 HB3 -0.15 0.13 0.00 -0.04 1.80 1.74 3iylR1 ARG 292 HG2 -0.04 0.06 0.00 -0.04 1.67 1.66 3iylR1 ARG 292 HG3 -0.06 -0.02 -0.11 -0.04 1.67 1.44 3iylR1 ARG 292 HD2 -0.00 0.04 -0.04 -0.04 3.22 3.17 3iylR1 ARG 292 HD3 -0.02 -0.16 -0.03 -0.04 3.22 2.96 3iylR1 SER 293 H -0.22 0.14 0.24 -0.55 8.46 8.07 3iylR1 SER 293 HA -0.51 0.09 1.13 -0.75 4.49 4.45 3iylR1 SER 293 HB2 -0.16 0.13 -0.05 -0.04 3.95 3.83 3iylR1 SER 293 HB3 -0.17 -0.01 -0.01 -0.04 3.93 3.71 3iylR1 TYR 294 H -0.23 0.80 0.31 -0.55 8.29 8.63 3iylR1 TYR 294 HA 0.07 0.26 1.05 -0.75 4.56 5.18 3iylR1 TYR 294 HB2 0.17 0.01 0.16 -0.04 3.06 3.35 3iylR1 TYR 294 HB3 0.18 -0.11 0.17 -0.04 2.98 3.17 3iylR1 TYR 294 HD2 0.15 0.02 -0.07 -0.04 7.15 7.21 3iylR1 TYR 294 HE2 -0.27 0.05 -0.08 -0.04 6.85 6.52 3iylR1 ARG 295 H 0.36 0.04 0.07 -0.55 8.46 8.37 3iylR1 ARG 295 HA 0.10 0.32 0.48 -0.75 4.34 4.49 3iylR1 ARG 295 HB2 0.21 -0.11 -0.02 -0.04 1.90 1.94 3iylR1 ARG 295 HB3 0.28 0.02 0.17 -0.04 1.80 2.23 3iylR1 ARG 295 HG2 0.10 0.26 0.20 -0.04 1.67 2.19 3iylR1 ARG 295 HG3 0.13 -0.10 -0.07 -0.04 1.67 1.59 3iylR1 ARG 295 HD2 0.22 -0.14 0.03 -0.04 3.22 3.29 3iylR1 ARG 295 HD3 0.08 0.29 -0.07 -0.04 3.22 3.48 3iylR1 PRO 296 HA -0.03 -0.14 0.42 -0.51 4.44 4.18 3iylR1 PRO 296 HB2 -0.02 -0.02 0.07 -0.04 2.28 2.26 3iylR1 PRO 296 HB3 0.04 0.05 0.09 -0.04 2.02 2.16 3iylR1 PRO 296 HG2 0.04 0.11 0.02 -0.04 2.03 2.15 3iylR1 PRO 296 HG3 0.17 -0.05 0.06 -0.04 2.03 2.17 3iylR1 PRO 296 HD2 0.09 0.45 0.22 -0.04 3.68 4.40 3iylR1 PRO 296 HD3 0.27 -0.02 0.17 -0.04 3.65 4.04 3iylR1 ALA 297 H -0.10 0.20 0.05 -0.55 8.40 8.00 3iylR1 ALA 297 HA -0.11 -0.11 0.31 -0.75 4.34 3.66 3iylR1 ALA 297 HB3 -0.28 0.09 -0.12 -0.04 1.41 1.06 3iylR1 PHE 298 H -0.02 -0.29 -0.61 -0.55 8.34 6.86 3iylR1 PHE 298 HA -0.03 0.11 0.63 -0.75 4.62 4.58 3iylR1 PHE 298 HB2 -0.00 0.40 0.05 -0.04 3.15 3.56 3iylR1 PHE 298 HB3 -0.01 -0.12 -0.07 -0.04 3.06 2.82 3iylR1 PHE 298 HD2 0.00 0.01 0.14 -0.04 7.28 7.39 3iylR1 PHE 298 HE2 0.00 -0.03 0.03 -0.04 7.38 7.34 3iylR1 PHE 298 HZ -0.00 -0.07 0.02 -0.04 7.32 7.23 3iylR1 ILE 299 H 0.03 -0.01 0.02 -0.55 8.25 7.74 3iylR1 ILE 299 HA -0.02 0.03 0.36 -0.75 4.18 3.79 3iylR1 ILE 299 HB -0.29 -0.06 0.02 -0.04 1.89 1.52 3iylR1 ILE 299 HG12 -0.02 0.06 -0.06 -0.04 1.49 1.43 3iylR1 ILE 299 HG13 0.01 -0.02 -0.07 -0.04 1.21 1.09 3iylR1 ILE 299 HG23 -0.27 0.08 -0.23 -0.04 0.93 0.47 3iylR1 ILE 299 HD13 -0.16 -0.00 -0.06 -0.04 0.88 0.62 3iylR1 LYS 300 H -0.06 0.07 0.15 -0.55 8.42 8.03 3iylR1 LYS 300 HA -0.08 0.14 0.35 -0.75 4.32 3.98 3iylR1 LYS 300 HB2 -0.06 -0.03 0.12 -0.04 1.87 1.85 3iylR1 LYS 300 HB3 -0.07 -0.15 -0.01 -0.04 1.79 1.51 3iylR1 LYS 300 HG2 -0.04 0.04 0.03 -0.04 1.46 1.45 3iylR1 LYS 300 HG3 -0.03 0.11 0.04 -0.04 1.46 1.54 3iylR1 LYS 300 HD2 -0.04 -0.05 -0.00 -0.04 1.69 1.56 3iylR1 LYS 300 HD3 -0.03 0.04 0.00 -0.04 1.68 1.65 3iylR1 LYS 300 HE2 -0.03 0.05 0.01 -0.04 2.99 2.99 3iylR1 LYS 300 HE3 -0.04 -0.07 0.00 -0.04 2.99 2.85 3iylR1 PRO 301 HA -0.23 0.47 0.41 -0.51 4.44 4.58 3iylR1 PRO 301 HB2 -0.13 0.01 0.01 -0.04 2.28 2.14 3iylR1 PRO 301 HB3 -0.15 0.00 0.19 -0.04 2.02 2.02 3iylR1 PRO 301 HG2 -0.09 -0.04 0.07 -0.04 2.03 1.93 3iylR1 PRO 301 HG3 -0.09 0.05 0.08 -0.04 2.03 2.03 3iylR1 PRO 301 HD2 -0.08 0.01 0.14 -0.04 3.68 3.71 3iylR1 PRO 301 HD3 -0.09 0.17 0.17 -0.04 3.65 3.85 3iylR1 GLU 302 H -0.09 0.09 -0.20 -0.55 8.60 7.84 3iylR1 GLU 302 HA -0.09 0.16 0.45 -0.75 4.29 4.06 3iylR1 GLU 302 HB2 -0.05 0.04 0.07 -0.04 2.09 2.10 3iylR1 GLU 302 HB3 -0.06 -0.01 0.05 -0.04 1.99 1.93 3iylR1 GLU 302 HG2 -0.05 0.03 -0.52 -0.04 2.34 1.76 3iylR1 GLU 302 HG3 -0.04 0.01 -0.08 -0.04 2.34 2.19 3iylR1 ASP 303 H -0.11 0.23 -0.56 -0.55 8.40 7.42 3iylR1 ASP 303 HA -0.05 0.03 0.44 -0.75 4.63 4.30 3iylR1 ASP 303 HB2 -0.10 0.17 -0.04 -0.04 2.71 2.71 3iylR1 ASP 303 HB3 -0.05 0.00 -0.07 -0.04 2.70 2.54 3iylR1 ALA 304 H -0.18 0.31 -0.72 -0.55 8.40 7.26 3iylR1 ALA 304 HA -0.06 -0.05 0.32 -0.75 4.34 3.80 3iylR1 ALA 304 HB3 -0.31 0.05 -0.10 -0.04 1.41 1.00 3iylR1 LYS 305 H -0.07 0.10 -0.02 -0.55 8.42 7.89 3iylR1 LYS 305 HA -0.10 0.14 0.28 -0.75 4.32 3.88 3iylR1 LYS 305 HB2 0.02 -0.20 -0.17 -0.04 1.87 1.49 3iylR1 LYS 305 HB3 0.00 0.06 -0.10 -0.04 1.79 1.71 3iylR1 LYS 305 HG2 -0.06 -0.04 0.01 -0.04 1.46 1.32 3iylR1 LYS 305 HG3 -0.06 0.27 -0.26 -0.04 1.46 1.37 3iylR1 LYS 305 HD2 -0.03 0.01 0.04 -0.04 1.69 1.67 3iylR1 LYS 305 HD3 -0.06 0.01 0.04 -0.04 1.68 1.63 3iylR1 LYS 305 HE2 -0.06 -0.01 0.04 -0.04 2.99 2.91 3iylR1 LYS 305 HE3 -0.06 0.07 0.06 -0.04 2.99 3.03 3iylR1 TRP 306 H 0.08 -0.02 -0.46 -0.55 7.97 7.03 3iylR1 TRP 306 HA -0.03 0.17 0.51 -0.75 4.62 4.51 3iylR1 TRP 306 HB2 -0.04 0.13 0.25 -0.04 3.23 3.53 3iylR1 TRP 306 HB3 -0.03 -0.12 0.05 -0.04 3.23 3.09 3iylR1 TRP 306 HD1 -0.06 -0.19 -0.13 -0.04 7.22 6.81 3iylR1 TRP 306 HE1 -0.17 0.34 -0.11 -0.04 10.20 10.22 3iylR1 TRP 306 HE3 -0.04 0.02 0.17 -0.04 7.59 7.69 3iylR1 TRP 306 HZ2 -0.99 0.13 -0.13 -0.04 7.44 6.41 3iylR1 TRP 306 HZ3 -0.01 -0.09 -0.00 -0.04 7.13 6.99 3iylR1 TRP 306 HH2 -0.45 -0.07 -0.05 -0.04 7.19 6.58 3iylR1 ILE 307 H -0.28 0.37 -0.66 -0.55 8.25 7.13 3iylR1 ILE 307 HA -0.17 -0.09 0.76 -0.75 4.18 3.93 3iylR1 ILE 307 HB -1.07 0.07 -0.11 -0.04 1.89 0.73 3iylR1 ILE 307 HG12 -0.32 -0.02 -0.35 -0.04 1.49 0.76 3iylR1 ILE 307 HG13 -0.25 0.05 -0.40 -0.04 1.21 0.57 3iylR1 ILE 307 HG23 -1.02 0.00 -0.14 -0.04 0.93 -0.27 3iylR1 ILE 307 HD13 -0.38 -0.05 -0.12 -0.04 0.88 0.29 3iylR1 ALA 308 H -0.08 0.14 0.20 -0.55 8.40 8.11 3iylR1 ALA 308 HA -0.18 0.11 0.76 -0.75 4.34 4.28 3iylR1 ALA 308 HB3 -0.17 0.00 0.06 -0.04 1.41 1.26 3iylR1 GLU 309 H -0.23 0.17 0.19 -0.55 8.60 8.18 3iylR1 GLU 309 HA -0.30 0.23 1.11 -0.75 4.29 4.58 3iylR1 GLU 309 HB2 -0.08 0.18 -0.29 -0.04 2.09 1.85 3iylR1 GLU 309 HB3 -0.13 -0.04 -0.22 -0.04 1.99 1.56 3iylR1 GLU 309 HG2 -0.12 0.02 -0.01 -0.04 2.34 2.19 3iylR1 GLU 309 HG3 -0.14 -0.06 0.15 -0.04 2.34 2.25 3iylR1 PHE 310 H -0.03 0.54 0.17 -0.55 8.34 8.47 3iylR1 PHE 310 HA -0.15 -0.14 0.56 -0.75 4.62 4.14 3iylR1 PHE 310 HB2 -0.10 0.19 0.23 -0.04 3.15 3.44 3iylR1 PHE 310 HB3 -0.09 0.05 0.19 -0.04 3.06 3.16 3iylR1 PHE 310 HD2 -0.13 0.10 0.04 -0.04 7.28 7.25 3iylR1 PHE 310 HE2 -0.11 -0.03 -0.11 -0.04 7.38 7.09 3iylR1 PHE 310 HZ -0.05 0.00 -0.11 -0.04 7.32 7.12 3iylR1 ASN 311 H -0.05 0.30 -0.11 -0.55 8.53 8.12 3iylR1 ASN 311 HA 0.00 0.15 0.52 -0.75 4.76 4.68 3iylR1 ASN 311 HB2 -0.02 0.01 0.04 -0.04 2.88 2.87 3iylR1 ASN 311 HB3 -0.03 -0.05 0.03 -0.04 2.79 2.70 3iylR1 ASN 311 HD21 -0.05 0.01 0.07 -0.04 7.03 7.02 3iylR1 ASN 311 HD22 -0.03 0.00 0.06 -0.04 7.74 7.72 3iylR1 ASN 312 H 0.02 0.57 0.27 -0.55 8.53 8.84 3iylR1 ASN 312 HA -0.00 0.02 0.82 -0.75 4.76 4.85 3iylR1 ASN 312 HB2 -0.01 -0.12 0.01 -0.04 2.88 2.72 3iylR1 ASN 312 HB3 0.02 -0.02 -0.15 -0.04 2.79 2.60 3iylR1 ASN 312 HD21 -0.02 0.07 0.10 -0.04 7.03 7.14 3iylR1 ASN 312 HD22 0.06 0.31 0.10 -0.04 7.74 8.17 3iylR1 SER 313 H -0.01 0.01 0.08 -0.55 8.46 7.99 3iylR1 SER 313 HA -0.01 0.04 0.34 -0.75 4.49 4.10 3iylR1 SER 313 HB2 -0.01 -0.10 0.19 -0.04 3.95 3.98 3iylR1 SER 313 HB3 -0.01 -0.00 0.05 -0.04 3.93 3.92 3iylR1 SER 314 H -0.02 -0.05 0.01 -0.55 8.46 7.85 3iylR1 SER 314 HA -0.04 0.13 0.57 -0.75 4.49 4.40 3iylR1 SER 314 HB2 -0.05 -0.16 0.23 -0.04 3.95 3.94 3iylR1 SER 314 HB3 -0.03 -0.06 0.11 -0.04 3.93 3.91 3iylR1 LEU 315 H -0.06 -0.02 0.14 -0.55 8.37 7.88 3iylR1 LEU 315 HA -0.07 0.40 0.57 -0.75 4.35 4.50 3iylR1 LEU 315 HB2 -0.08 -0.10 -0.05 -0.04 1.64 1.37 3iylR1 LEU 315 HB3 -0.09 -0.02 -0.04 -0.04 1.64 1.46 3iylR1 LEU 315 HG -0.10 -0.07 0.10 -0.04 1.64 1.53 3iylR1 LEU 315 HD13 -0.14 -0.01 0.05 -0.04 0.93 0.78 3iylR1 LEU 315 HD23 -0.12 -0.00 -0.10 -0.04 0.89 0.63 3iylR1 ILE 316 H -0.10 0.39 -0.01 -0.55 8.25 7.97 3iylR1 ILE 316 HA -0.08 0.10 0.97 -0.75 4.18 4.42 3iylR1 ILE 316 HB -0.21 0.02 0.11 -0.04 1.89 1.77 3iylR1 ILE 316 HG12 -0.08 0.11 -0.25 -0.04 1.49 1.23 3iylR1 ILE 316 HG13 -0.11 0.13 -0.25 -0.04 1.21 0.94 3iylR1 ILE 316 HG23 -0.12 -0.08 -0.11 -0.04 0.93 0.58 3iylR1 ILE 316 HD13 -0.16 -0.04 -0.12 -0.04 0.88 0.52 3iylR1 ARG 317 H -0.06 0.05 -0.14 -0.55 8.46 7.75 3iylR1 ARG 317 HA -0.05 0.27 0.57 -0.75 4.34 4.37 3iylR1 ARG 317 HB2 -0.04 -0.07 0.11 -0.04 1.90 1.86 3iylR1 ARG 317 HB3 -0.03 0.06 0.00 -0.04 1.80 1.80 3iylR1 ARG 317 HG2 -0.05 0.01 0.03 -0.04 1.67 1.61 3iylR1 ARG 317 HG3 -0.06 -0.07 0.02 -0.04 1.67 1.52 3iylR1 ARG 317 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 3iylR1 ARG 317 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 3iylR1 LYS 318 H -0.04 0.43 0.34 -0.55 8.42 8.60 3iylR1 LYS 318 HA -0.02 0.11 0.79 -0.75 4.32 4.44 3iylR1 LYS 318 HB2 -0.06 0.07 -0.00 -0.04 1.87 1.84 3iylR1 LYS 318 HB3 -0.03 -0.10 0.03 -0.04 1.79 1.65 3iylR1 LYS 318 HG2 -0.01 -0.00 -0.03 -0.04 1.46 1.38 3iylR1 LYS 318 HG3 -0.00 -0.03 0.20 -0.04 1.46 1.58 3iylR1 LYS 318 HD2 -0.01 -0.08 0.10 -0.04 1.69 1.66 3iylR1 LYS 318 HD3 -0.03 -0.04 0.05 -0.04 1.68 1.62 3iylR1 LYS 318 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 3iylR1 LYS 318 HE3 0.00 0.20 0.01 -0.04 2.99 3.16 3iylR1 THR 319 H 0.00 0.22 0.21 -0.55 8.28 8.16 3iylR1 THR 319 HA 0.03 0.37 1.05 -0.75 4.39 5.09 3iylR1 THR 319 HB 0.01 -0.06 0.01 -0.04 4.32 4.24 3iylR1 THR 319 HG23 0.01 0.04 -0.17 -0.04 1.22 1.06 3iylR1 LEU 320 H 0.05 0.34 0.18 -0.55 8.37 8.39 3iylR1 LEU 320 HA 0.05 0.02 0.50 -0.75 4.35 4.16 3iylR1 LEU 320 HB2 0.08 0.06 0.07 -0.04 1.64 1.81 3iylR1 LEU 320 HB3 0.05 0.16 -0.20 -0.04 1.64 1.61 3iylR1 LEU 320 HG 0.18 -0.03 -0.23 -0.04 1.64 1.52 3iylR1 LEU 320 HD13 0.04 0.03 -0.21 -0.04 0.93 0.75 3iylR1 LEU 320 HD23 0.14 -0.03 -0.13 -0.04 0.89 0.83 3iylR1 THR 321 H 0.05 0.14 0.12 -0.55 8.28 8.04 3iylR1 THR 321 HA 0.01 0.22 0.57 -0.75 4.39 4.44 3iylR1 THR 321 HB 0.02 -0.06 0.21 -0.04 4.32 4.45 3iylR1 THR 321 HG23 -0.01 0.09 -0.11 -0.04 1.22 1.14 3iylR1 TYR 322 H 0.16 0.65 0.21 -0.55 8.29 8.76 3iylR1 TYR 322 HA 0.08 0.08 0.90 -0.75 4.56 4.86 3iylR1 TYR 322 HB2 0.14 -0.04 -0.08 -0.04 3.06 3.04 3iylR1 TYR 322 HB3 0.37 0.08 0.09 -0.04 2.98 3.48 3iylR1 TYR 322 HD2 0.24 0.01 -0.02 -0.04 7.15 7.34 3iylR1 TYR 322 HE2 0.04 0.02 -0.07 -0.04 6.85 6.79 3iylR1 SER 323 H -0.17 0.15 0.05 -0.55 8.46 7.95 3iylR1 SER 323 HA -0.21 0.01 0.31 -0.75 4.49 3.84 3iylR1 SER 323 HB2 -0.84 -0.03 -0.10 -0.04 3.95 2.94 3iylR1 SER 323 HB3 -0.57 0.32 0.13 -0.04 3.93 3.77 3iylR1 GLY 324 H -0.07 0.08 -0.25 -0.55 8.43 7.64 3iylR1 GLY 324 HA2 -0.05 -0.02 0.28 -0.51 4.01 3.71 3iylR1 GLY 324 HA3 -0.06 0.10 0.55 -0.51 4.01 4.08 3iylR1 ALA 325 H -0.10 0.40 -0.03 -0.55 8.40 8.13 3iylR1 ALA 325 HA -0.18 -0.05 0.34 -0.75 4.34 3.70 3iylR1 ALA 325 HB3 -0.27 0.04 0.05 -0.04 1.41 1.19 3iylR1 THR 326 H -0.24 0.11 0.18 -0.55 8.28 7.78 3iylR1 THR 326 HA -0.14 0.16 0.89 -0.75 4.39 4.55 3iylR1 THR 326 HB -0.10 -0.01 0.16 -0.04 4.32 4.34 3iylR1 THR 326 HG23 -0.02 -0.03 -0.19 -0.04 1.22 0.93 3iylR1 TYR 327 H 0.05 0.42 0.27 -0.55 8.29 8.48 3iylR1 TYR 327 HA 0.05 0.28 0.83 -0.75 4.56 4.96 3iylR1 TYR 327 HB2 0.07 -0.05 -0.08 -0.04 3.06 2.97 3iylR1 TYR 327 HB3 0.06 -0.08 -0.33 -0.04 2.98 2.59 3iylR1 TYR 327 HD2 0.16 -0.04 -0.21 -0.04 7.15 7.03 3iylR1 TYR 327 HE2 0.25 0.09 -0.01 -0.04 6.85 7.14 3iylR1 THR 328 H 0.18 0.78 0.16 -0.55 8.28 8.84 3iylR1 THR 328 HA 0.06 0.31 1.17 -0.75 4.39 5.18 3iylR1 VAL 329 H 0.02 0.23 -0.04 -0.55 8.24 7.91 3iylR1 VAL 329 HA 0.01 -0.15 0.61 -0.75 4.13 3.84 3iylR1 VAL 329 HB -0.03 0.07 -0.01 -0.04 2.12 2.11 3iylR1 VAL 329 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.75 3iylR1 VAL 329 HG23 -0.00 0.02 -0.14 -0.04 0.95 0.79 3iylR1 GLN 330 H -0.02 -0.07 0.15 -0.55 8.47 7.99 3iylR1 GLN 330 HA -0.05 0.26 0.66 -0.75 4.36 4.48 3iylR1 GLN 330 HB2 -0.01 -0.04 0.17 -0.04 2.15 2.22 3iylR1 GLN 330 HB3 -0.04 -0.21 0.09 -0.04 2.02 1.82 3iylR1 GLN 330 HG2 -0.04 0.10 -0.04 -0.04 2.40 2.37 3iylR1 GLN 330 HG3 -0.04 -0.00 0.04 -0.04 2.39 2.34 3iylR1 GLN 330 HE21 -0.10 0.04 0.04 -0.04 6.97 6.92 3iylR1 GLN 330 HE22 -0.07 0.00 0.04 -0.04 7.69 7.63 3iylR1 LEU 331 H -0.07 -0.03 0.08 -0.55 8.37 7.81 3iylR1 LEU 331 HA -0.11 0.00 0.24 -0.75 4.35 3.74 3iylR1 LEU 331 HB2 -0.21 0.26 0.10 -0.04 1.64 1.74 3iylR1 LEU 331 HB3 -0.27 0.15 0.23 -0.04 1.64 1.71 3iylR1 LEU 331 HG -0.53 -0.01 -0.05 -0.04 1.64 1.00 3iylR1 LEU 331 HD13 -0.23 -0.01 -0.35 -0.04 0.93 0.30 3iylR1 LEU 331 HD23 -0.99 0.03 -0.08 -0.04 0.89 -0.20 3iylR1 GLY 332 H -0.05 -0.23 -0.14 -0.55 8.43 7.46 3iylR1 GLY 332 HA2 -0.07 0.04 0.12 -0.51 4.01 3.59 3iylR1 GLY 332 HA3 -0.04 -0.20 0.26 -0.51 4.01 3.52 3iylR1 PRO 333 HA -0.03 0.14 0.32 -0.51 4.44 4.36 3iylR1 PRO 333 HB2 0.04 0.05 -0.08 -0.04 2.28 2.24 3iylR1 PRO 333 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 3iylR1 PRO 333 HG2 0.02 0.06 -0.34 -0.04 2.03 1.72 3iylR1 PRO 333 HG3 0.03 -0.19 -0.28 -0.04 2.03 1.55 3iylR1 PRO 333 HD2 -0.05 -0.19 -0.02 -0.04 3.68 3.38 3iylR1 PRO 333 HD3 -0.10 0.23 -0.10 -0.04 3.65 3.64 3iylR1 GLY 334 H 0.01 -0.08 -0.28 -0.55 8.43 7.53 3iylR1 GLY 334 HA2 0.01 0.11 0.47 -0.51 4.01 4.09 3iylR1 GLY 334 HA3 0.02 -0.07 0.28 -0.51 4.01 3.72 3iylR1 PRO 335 HA 0.02 0.32 0.32 -0.51 4.44 4.59 3iylR1 PRO 335 HB2 -0.01 -0.05 -0.12 -0.04 2.28 2.05 3iylR1 PRO 335 HB3 -0.02 -0.04 -0.11 -0.04 2.02 1.81 3iylR1 PRO 335 HG2 -0.01 0.00 -0.00 -0.04 2.03 1.98 3iylR1 PRO 335 HG3 -0.00 0.11 -0.04 -0.04 2.03 2.05 3iylR1 PRO 335 HD2 0.01 0.06 0.14 -0.04 3.68 3.85 3iylR1 PRO 335 HD3 0.01 0.16 0.14 -0.04 3.65 3.92 3iylR1 THR 336 H 0.01 0.06 -0.32 -0.55 8.28 7.47 3iylR1 THR 336 HA 0.00 -0.03 0.24 -0.75 4.39 3.85 3iylR1 THR 336 HB 0.10 -0.06 0.01 -0.04 4.32 4.32 3iylR1 THR 336 HG23 -0.00 -0.05 -0.18 -0.04 1.22 0.95 3iylR1 ARG 337 H -0.04 0.06 -0.05 -0.55 8.46 7.88 3iylR1 ARG 337 HA -0.11 0.09 0.41 -0.75 4.34 3.98 3iylR1 ARG 337 HB2 -0.10 -0.29 0.05 -0.04 1.90 1.52 3iylR1 ARG 337 HB3 -0.14 0.20 -0.15 -0.04 1.80 1.66 3iylR1 ARG 337 HG2 -0.06 -0.03 -0.21 -0.04 1.67 1.33 3iylR1 ARG 337 HG3 -0.05 -0.03 -0.17 -0.04 1.67 1.38 3iylR1 ARG 337 HD2 -0.08 0.05 -0.38 -0.04 3.22 2.77 3iylR1 ARG 337 HD3 -0.11 0.05 -0.16 -0.04 3.22 2.96 3iylR1 VAL 338 H -0.16 0.75 0.38 -0.55 8.24 8.66 3iylR1 VAL 338 HA 0.02 0.04 0.99 -0.75 4.13 4.44 3iylR1 VAL 338 HB 0.08 0.20 -0.14 -0.04 2.12 2.22 3iylR1 VAL 338 HG13 0.21 0.01 -0.17 -0.04 0.97 0.98 3iylR1 VAL 338 HG23 -0.35 -0.02 -0.08 -0.04 0.95 0.46 3iylR1 ILE 339 H 0.13 0.19 0.24 -0.55 8.25 8.25 3iylR1 ILE 339 HA 0.13 0.13 0.59 -0.75 4.18 4.28 3iylR1 ILE 339 HB 0.26 -0.12 0.18 -0.04 1.89 2.17 3iylR1 ILE 339 HG12 0.52 0.09 0.06 -0.04 1.49 2.12 3iylR1 ILE 339 HG13 0.24 -0.07 0.08 -0.04 1.21 1.42 3iylR1 ILE 339 HG23 0.25 0.06 -0.09 -0.04 0.93 1.11 3iylR1 ILE 339 HD13 0.29 -0.03 -0.06 -0.04 0.88 1.03 3iylR1 ASP 340 H 0.11 0.30 0.15 -0.55 8.40 8.42 3iylR1 ASP 340 HA 0.24 0.01 0.68 -0.75 4.63 4.80 3iylR1 ASP 340 HB2 0.09 -0.11 0.07 -0.04 2.71 2.72 3iylR1 ASP 340 HB3 0.07 0.30 -0.01 -0.04 2.70 3.01 3iylR1 MET 341 H -0.25 0.39 0.33 -0.55 8.47 8.40 3iylR1 MET 341 HA -0.47 0.12 0.63 -0.75 4.52 4.05 3iylR1 MET 341 HB2 -0.19 0.07 -0.03 -0.04 2.15 1.96 3iylR1 MET 341 HB3 -0.33 -0.07 -0.14 -0.04 2.03 1.45 3iylR1 MET 341 HG2 -0.15 0.01 -0.44 -0.04 2.63 2.00 3iylR1 MET 341 HG3 -0.08 -0.08 -0.38 -0.04 2.56 1.98 3iylR1 MET 341 HE3 -0.18 0.03 -0.39 -0.04 2.10 1.52 3iylR1 ASN 342 H -0.13 0.06 0.09 -0.55 8.53 8.01 3iylR1 ASN 342 HA 0.04 0.03 0.59 -0.75 4.76 4.67 3iylR1 ASN 342 HB2 -0.03 0.03 0.10 -0.04 2.88 2.94 3iylR1 ASN 342 HB3 0.01 -0.05 0.10 -0.04 2.79 2.81 3iylR1 ASN 342 HD21 -0.12 0.30 -0.01 -0.04 7.03 7.16 3iylR1 ASN 342 HD22 -0.10 0.05 0.13 -0.04 7.74 7.78 3iylR1 ALA 343 H 0.06 0.02 0.07 -0.55 8.40 8.01 3iylR1 ALA 343 HA 0.07 -0.12 0.15 -0.75 4.34 3.68 3iylR1 ALA 343 HB3 0.08 0.16 0.05 -0.04 1.41 1.67 3iylR1 MET 344 H 0.10 -0.08 -0.13 -0.55 8.47 7.81 3iylR1 MET 344 HA -0.00 0.11 0.31 -0.75 4.52 4.18 3iylR1 MET 344 HB2 -0.24 0.35 -0.59 -0.04 2.15 1.63 3iylR1 MET 344 HB3 -0.42 -0.18 0.02 -0.04 2.03 1.40 3iylR1 MET 344 HG2 0.06 0.22 0.06 -0.04 2.63 2.93 3iylR1 MET 344 HG3 -0.18 0.13 0.05 -0.04 2.56 2.52 3iylR1 MET 344 HE3 -0.26 0.02 -0.03 -0.04 2.10 1.79 3iylR1 ILE 345 H 0.08 0.03 -0.08 -0.55 8.25 7.73 3iylR1 ILE 345 HA 0.09 -0.10 0.30 -0.75 4.18 3.71 3iylR1 ILE 345 HB 0.02 0.10 -0.12 -0.04 1.89 1.84 3iylR1 ILE 345 HG12 -0.02 -0.13 -0.23 -0.04 1.49 1.07 3iylR1 ILE 345 HG13 -0.00 -0.03 -0.29 -0.04 1.21 0.84 3iylR1 ILE 345 HG23 0.02 0.00 -0.14 -0.04 0.93 0.77 3iylR1 ILE 345 HD13 -0.05 0.07 -0.06 -0.04 0.88 0.80 3iylR1 ASP 346 H 0.05 -0.09 0.06 -0.55 8.40 7.87 3iylR1 ASP 346 HA -0.03 0.04 0.20 -0.75 4.63 4.09 3iylR1 ASP 346 HB2 -0.13 0.27 0.27 -0.04 2.71 3.07 3iylR1 ASP 346 HB3 -0.25 -1.09 0.36 -0.04 2.70 1.68 3iylR1 SER 347 H 0.21 0.00 0.14 -0.55 8.46 8.26 3iylR1 SER 347 HA 0.01 -0.09 0.97 -0.75 4.49 4.62 3iylR1 SER 347 HB2 -0.02 -0.31 -0.21 -0.04 3.95 3.37 3iylR1 SER 347 HB3 0.00 0.16 -0.16 -0.04 3.93 3.89 3iylR1 VAL 348 H -0.02 0.20 0.02 -0.55 8.24 7.89 3iylR1 VAL 348 HA -0.01 0.18 0.85 -0.75 4.13 4.40 3iylR1 VAL 348 HB -0.03 -0.00 0.21 -0.04 2.12 2.25 3iylR1 VAL 348 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.88 3iylR1 VAL 348 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.80 3iylR1 LEU 349 H -0.02 0.05 -0.17 -0.55 8.37 7.68 3iylR1 LEU 349 HA -0.11 0.05 0.41 -0.75 4.35 3.95 3iylR1 LEU 349 HB2 -0.14 -0.10 0.02 -0.04 1.64 1.38 3iylR1 LEU 349 HB3 -0.36 -0.04 -0.15 -0.04 1.64 1.05 3iylR1 LEU 349 HG -0.06 0.03 -0.08 -0.04 1.64 1.48 3iylR1 LEU 349 HD13 0.04 0.00 -0.10 -0.04 0.93 0.83 3iylR1 LEU 349 HD23 0.00 0.00 -0.10 -0.04 0.89 0.76 3iylR1 THR 350 H -0.15 0.24 -0.06 -0.55 8.28 7.76 3iylR1 THR 350 HA -0.16 0.21 0.97 -0.75 4.39 4.66 3iylR1 THR 350 HB -0.07 0.04 -0.13 -0.04 4.32 4.12 3iylR1 THR 350 HG23 -0.13 0.08 0.21 -0.04 1.22 1.34 3iylR1 LEU 351 H -0.24 0.13 -0.12 -0.55 8.37 7.59 3iylR1 LEU 351 HA -0.12 -0.02 0.54 -0.75 4.35 4.00 3iylR1 LEU 351 HB2 -0.11 -0.08 -0.06 -0.04 1.64 1.35 3iylR1 LEU 351 HB3 -0.12 -0.05 0.01 -0.04 1.64 1.44 3iylR1 LEU 351 HG -0.01 0.02 -0.45 -0.04 1.64 1.16 3iylR1 LEU 351 HD13 -0.01 0.04 -0.26 -0.04 0.93 0.65 3iylR1 LEU 351 HD23 0.13 -0.02 -0.18 -0.04 0.89 0.78 3iylR1 ASP 352 H -0.16 0.37 0.06 -0.55 8.40 8.12 3iylR1 ASP 352 HA -0.05 0.16 0.80 -0.75 4.63 4.78 3iylR1 ASP 352 HB2 -0.85 -0.00 0.02 -0.04 2.71 1.83 3iylR1 ASP 352 HB3 -0.22 0.27 0.20 -0.04 2.70 2.91 3iylR1 VAL 353 H 0.11 0.58 0.22 -0.55 8.24 8.61 3iylR1 VAL 353 HA -0.02 0.13 0.96 -0.75 4.13 4.45 3iylR1 VAL 353 HB 0.20 0.03 0.22 -0.04 2.12 2.53 3iylR1 VAL 353 HG13 -0.34 -0.01 -0.06 -0.04 0.97 0.52 3iylR1 VAL 353 HG23 -0.01 0.04 -0.18 -0.04 0.95 0.76 3iylR1 SER 354 H 0.04 0.25 0.06 -0.55 8.46 8.27 3iylR1 SER 354 HA 0.18 0.30 0.83 -0.75 4.49 5.05 3iylR1 SER 354 HB2 0.09 0.04 0.14 -0.04 3.95 4.18 3iylR1 SER 354 HB3 0.12 -0.10 -0.20 -0.04 3.93 3.72 3iylR1 GLY 355 H 0.12 0.58 0.26 -0.55 8.43 8.85 3iylR1 GLY 355 HA2 0.06 -0.01 0.36 -0.51 4.01 3.92 3iylR1 GLY 355 HA3 0.05 0.11 0.50 -0.51 4.01 4.15 3iylR1 THR 356 H 0.03 -0.04 -1.03 -0.55 8.28 6.68 3iylR1 THR 356 HA -0.00 0.08 0.48 -0.75 4.39 4.19 3iylR1 THR 356 HB -0.09 -0.08 -0.09 -0.04 4.32 4.02 3iylR1 THR 356 HG23 -0.27 -0.01 -0.24 -0.04 1.22 0.66 3iylR1 ILE 357 H -0.01 0.07 0.09 -0.55 8.25 7.86 3iylR1 ILE 357 HA 0.03 0.12 0.21 -0.75 4.18 3.78 3iylR1 ILE 357 HB 0.01 -0.01 0.08 -0.04 1.89 1.93 3iylR1 ILE 357 HG12 0.02 0.04 0.02 -0.04 1.49 1.53 3iylR1 ILE 357 HG13 0.02 -0.02 -0.00 -0.04 1.21 1.17 3iylR1 ILE 357 HG23 0.02 -0.04 -0.20 -0.04 0.93 0.67 3iylR1 ILE 357 HD13 0.03 0.02 -0.15 -0.04 0.88 0.74 3iylR1 LEU 358 H 0.03 0.31 -0.02 -0.55 8.37 8.15 3iylR1 LEU 358 HA 0.13 0.11 0.50 -0.75 4.35 4.34 3iylR1 LEU 358 HB2 0.70 0.13 -0.28 -0.04 1.64 2.15 3iylR1 LEU 358 HB3 0.16 0.15 -0.11 -0.04 1.64 1.80 3iylR1 LEU 358 HG -0.13 -0.19 -0.07 -0.04 1.64 1.20 3iylR1 LEU 358 HD13 0.83 0.02 -0.11 -0.04 0.93 1.62 3iylR1 LEU 358 HD23 -0.37 -0.01 -0.20 -0.04 0.89 0.27 3iylR1 PRO 359 HA 0.09 0.06 0.49 -0.51 4.44 4.57 3iylR1 PRO 359 HB2 0.05 -0.09 0.22 -0.04 2.28 2.42 3iylR1 PRO 359 HB3 0.04 0.06 0.09 -0.04 2.02 2.17 3iylR1 PRO 359 HG2 -0.00 0.01 -0.05 -0.04 2.03 1.95 3iylR1 PRO 359 HG3 0.01 0.09 0.00 -0.04 2.03 2.09 3iylR1 PRO 359 HD2 0.02 0.19 -0.05 -0.04 3.68 3.81 3iylR1 PRO 359 HD3 0.02 0.13 -0.16 -0.04 3.65 3.60 3iylR1 TYR 360 H 0.09 0.61 -0.12 -0.55 8.29 8.31 3iylR1 TYR 360 HA 0.01 0.10 0.31 -0.75 4.56 4.23 3iylR1 TYR 360 HB2 0.04 -0.03 0.14 -0.04 3.06 3.17 3iylR1 TYR 360 HB3 0.09 0.05 -0.02 -0.04 2.98 3.05 3iylR1 TYR 360 HD2 0.05 0.10 0.05 -0.04 7.15 7.31 3iylR1 TYR 360 HE2 0.03 -0.07 -0.01 -0.04 6.85 6.76 3iylR1 ASP 361 H 0.43 -0.04 -0.56 -0.55 8.40 7.69 3iylR1 ASP 361 HA 0.01 0.09 0.37 -0.75 4.63 4.34 3iylR1 ASP 361 HB2 0.10 0.01 -0.01 -0.04 2.71 2.77 3iylR1 ASP 361 HB3 0.27 0.02 0.06 -0.04 2.70 3.01 3iylR1 THR 362 H 0.09 0.09 -0.20 -0.55 8.28 7.71 3iylR1 THR 362 HA 0.03 0.11 0.55 -0.75 4.39 4.33 3iylR1 THR 362 HB 0.03 0.00 0.08 -0.04 4.32 4.40 3iylR1 THR 362 HG23 0.03 -0.00 0.00 -0.04 1.22 1.21 3iylR1 ASN 363 H 0.04 0.13 0.05 -0.55 8.53 8.20 3iylR1 ASN 363 HA 0.03 0.07 0.45 -0.75 4.76 4.55 3iylR1 ASN 363 HB2 0.01 -0.19 -0.15 -0.04 2.88 2.51 3iylR1 ASN 363 HB3 0.04 0.15 0.00 -0.04 2.79 2.94 3iylR1 ASN 363 HD21 -0.10 0.09 -0.05 -0.04 7.03 6.93 3iylR1 ASN 363 HD22 -0.04 -0.08 -0.09 -0.04 7.74 7.49 3iylR1 PRO 364 HA 0.01 0.25 0.40 -0.51 4.44 4.58 3iylR1 PRO 364 HB2 -0.00 0.01 0.04 -0.04 2.28 2.28 3iylR1 PRO 364 HB3 -0.01 0.12 0.14 -0.04 2.02 2.22 3iylR1 PRO 364 HG2 0.01 -0.05 0.00 -0.04 2.03 1.95 3iylR1 PRO 364 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 3iylR1 PRO 364 HD2 0.02 -0.16 0.27 -0.04 3.68 3.77 3iylR1 PRO 364 HD3 0.01 0.46 0.36 -0.04 3.65 4.45 3iylR1 ASP 365 H 0.01 -0.09 -0.56 -0.55 8.40 7.22 3iylR1 ASP 365 HA 0.02 0.15 0.32 -0.75 4.63 4.37 3iylR1 ASP 365 HB2 0.00 -0.14 0.05 -0.04 2.71 2.58 3iylR1 ASP 365 HB3 -0.02 -0.05 -0.05 -0.04 2.70 2.55 3iylR1 LEU 366 H -0.01 0.30 -0.30 -0.55 8.37 7.81 3iylR1 LEU 366 HA -0.17 -0.04 0.31 -0.75 4.35 3.70 3iylR1 LEU 366 HB2 -0.12 -0.09 -0.02 -0.04 1.64 1.37 3iylR1 LEU 366 HB3 0.02 0.04 -0.10 -0.04 1.64 1.55 3iylR1 LEU 366 HG -0.28 0.05 -0.22 -0.04 1.64 1.15 3iylR1 LEU 366 HD13 -1.31 -0.01 -0.06 -0.04 0.93 -0.50 3iylR1 LEU 366 HD23 -0.13 -0.02 -0.27 -0.04 0.89 0.42 3iylR1 SER 367 H 0.10 0.12 -0.15 -0.55 8.46 7.98 3iylR1 SER 367 HA 0.24 0.20 0.54 -0.75 4.49 4.72 3iylR1 SER 367 HB2 0.17 -0.05 0.18 -0.04 3.95 4.21 3iylR1 SER 367 HB3 0.05 0.13 0.10 -0.04 3.93 4.16 3iylR1 THR 368 H 0.13 0.04 -0.01 -0.55 8.28 7.90 3iylR1 THR 368 HA 0.09 -0.09 0.32 -0.75 4.39 3.96 3iylR1 THR 368 HB 0.09 0.38 0.38 -0.04 4.32 5.13 3iylR1 THR 368 HG23 0.10 -0.03 0.04 -0.04 1.22 1.29 3iylR1 SER 369 H 0.17 0.44 -0.54 -0.55 8.46 7.98 3iylR1 SER 369 HA 0.09 0.10 0.81 -0.75 4.49 4.74 3iylR1 SER 369 HB2 0.19 0.24 -0.55 -0.04 3.95 3.79 3iylR1 SER 369 HB3 0.15 -0.07 0.06 -0.04 3.93 4.03 3iylR1 VAL 370 H -0.13 0.13 0.18 -0.55 8.24 7.87 3iylR1 VAL 370 HA -0.04 0.10 0.42 -0.75 4.13 3.85 3iylR1 VAL 370 HB -0.07 0.39 0.01 -0.04 2.12 2.41 3iylR1 VAL 370 HG13 0.01 -0.05 -0.17 -0.04 0.97 0.71 3iylR1 VAL 370 HG23 -0.30 -0.04 0.02 -0.04 0.95 0.59 3iylR1 PRO 371 HA -0.38 0.07 0.54 -0.51 4.44 4.16 3iylR1 PRO 371 HB2 -0.16 -0.01 0.00 -0.04 2.28 2.07 3iylR1 PRO 371 HB3 -0.55 -0.00 0.12 -0.04 2.02 1.55 3iylR1 PRO 371 HG2 -0.07 -0.04 0.09 -0.04 2.03 1.96 3iylR1 PRO 371 HG3 -0.07 0.01 0.06 -0.04 2.03 1.99 3iylR1 PRO 371 HD2 -0.09 0.20 0.19 -0.04 3.68 3.94 3iylR1 PRO 371 HD3 -0.10 0.12 0.22 -0.04 3.65 3.85 3iylR1 ALA 372 H -0.14 0.33 -0.01 -0.55 8.40 8.04 3iylR1 ALA 372 HA -0.04 0.11 0.56 -0.75 4.34 4.22 3iylR1 ALA 372 HB3 -0.18 -0.01 -0.28 -0.04 1.41 0.89 3iylR1 PHE 373 H 0.14 0.38 0.13 -0.55 8.34 8.44 3iylR1 PHE 373 HA -0.02 0.02 0.60 -0.75 4.62 4.46 3iylR1 PHE 373 HB2 -0.01 0.04 0.00 -0.04 3.15 3.13 3iylR1 PHE 373 HB3 -0.01 0.01 0.03 -0.04 3.06 3.04 3iylR1 PHE 373 HD2 0.01 -0.01 -0.23 -0.04 7.28 7.01 3iylR1 PHE 373 HE2 0.04 -0.00 -0.23 -0.04 7.38 7.15 3iylR1 PHE 373 HZ 0.03 0.05 -0.15 -0.04 7.32 7.21 3iylR1 VAL 374 H -0.51 0.84 0.43 -0.55 8.24 8.44 3iylR1 VAL 374 HA -0.17 -0.06 1.13 -0.75 4.13 4.27 3iylR1 VAL 374 HB -0.11 -0.01 -0.19 -0.04 2.12 1.77 3iylR1 VAL 374 HG13 -0.13 -0.02 -0.25 -0.04 0.97 0.53 3iylR1 VAL 374 HG23 -0.09 0.06 -0.27 -0.04 0.95 0.61 3iylR1 LEU 375 H -0.09 0.30 0.32 -0.55 8.37 8.36 3iylR1 LEU 375 HA -0.11 0.21 0.74 -0.75 4.35 4.44 3iylR1 LEU 375 HB2 0.02 -0.02 0.14 -0.04 1.64 1.74 3iylR1 LEU 375 HB3 0.02 -0.01 -0.06 -0.04 1.64 1.55 3iylR1 LEU 375 HG 0.03 0.04 -0.19 -0.04 1.64 1.48 3iylR1 LEU 375 HD13 0.11 -0.02 -0.10 -0.04 0.93 0.88 3iylR1 LEU 375 HD23 0.12 0.00 -0.12 -0.04 0.89 0.86 3iylR1 ILE 376 H 0.06 0.34 0.24 -0.55 8.25 8.34 3iylR1 ILE 376 HA 0.06 0.22 0.99 -0.75 4.18 4.69 3iylR1 ILE 376 HB 0.28 -0.03 0.11 -0.04 1.89 2.20 3iylR1 ILE 376 HG12 0.01 0.04 -0.14 -0.04 1.49 1.37 3iylR1 ILE 376 HG13 0.01 0.06 -0.60 -0.04 1.21 0.64 3iylR1 ILE 376 HG23 0.15 0.01 -0.26 -0.04 0.93 0.78 3iylR1 ILE 376 HD13 -0.01 -0.03 -0.14 -0.04 0.88 0.66 3iylR1 GLN 377 H 0.07 0.37 0.15 -0.55 8.47 8.51 3iylR1 GLN 377 HA 0.08 0.18 0.90 -0.75 4.36 4.77 3iylR1 GLN 377 HB2 0.04 -0.04 0.09 -0.04 2.15 2.20 3iylR1 GLN 377 HB3 0.06 -0.13 0.19 -0.04 2.02 2.09 3iylR1 GLN 377 HG2 0.08 -0.06 -0.26 -0.04 2.40 2.12 3iylR1 GLN 377 HG3 0.05 0.32 0.11 -0.04 2.39 2.83 3iylR1 GLN 377 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 3iylR1 GLN 377 HE22 0.03 0.07 -0.03 -0.04 7.69 7.72 3iylR1 THR 378 H 0.23 0.29 0.07 -0.55 8.28 8.32 3iylR1 THR 378 HA 0.14 -0.08 1.00 -0.75 4.39 4.70 3iylR1 THR 378 HB 0.16 0.15 -0.19 -0.04 4.32 4.40 3iylR1 THR 378 HG23 0.31 -0.02 -0.25 -0.04 1.22 1.21 3iylR1 SER 379 H 0.10 0.69 0.33 -0.55 8.46 9.02 3iylR1 SER 379 HA 0.14 0.03 0.52 -0.75 4.49 4.42 3iylR1 SER 379 HB2 0.06 -0.11 0.31 -0.04 3.95 4.17 3iylR1 SER 379 HB3 0.07 -0.04 0.08 -0.04 3.93 4.00 3iylR1 VAL 380 H 0.04 0.04 0.09 -0.55 8.24 7.86 3iylR1 VAL 380 HA -0.03 0.08 0.43 -0.75 4.13 3.85 3iylR1 VAL 380 HB -0.01 -0.12 0.04 -0.04 2.12 1.98 3iylR1 VAL 380 HG13 -0.08 0.10 -0.28 -0.04 0.97 0.67 3iylR1 VAL 380 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94 3iylR1 PRO 381 HA -1.26 -0.00 0.31 -0.51 4.44 2.97 3iylR1 PRO 381 HB2 -0.29 0.12 -0.07 -0.04 2.28 2.00 3iylR1 PRO 381 HB3 -0.54 0.00 0.05 -0.04 2.02 1.49 3iylR1 PRO 381 HG2 -0.18 0.01 0.05 -0.04 2.03 1.87 3iylR1 PRO 381 HG3 -0.79 0.05 0.06 -0.04 2.03 1.32 3iylR1 PRO 381 HD2 -0.18 0.07 0.12 -0.04 3.68 3.64 3iylR1 PRO 381 HD3 -0.17 0.11 0.21 -0.04 3.65 3.76 3iylR1 ILE 382 H -0.04 0.05 0.06 -0.55 8.25 7.76 3iylR1 ILE 382 HA -0.16 -0.00 0.27 -0.75 4.18 3.54 3iylR1 ILE 382 HB -0.95 0.01 0.02 -0.04 1.89 0.93 3iylR1 ILE 382 HG12 -0.63 -0.02 -0.12 -0.04 1.49 0.68 3iylR1 ILE 382 HG13 -1.02 0.02 -0.03 -0.04 1.21 0.13 3iylR1 ILE 382 HG23 -0.36 0.01 -0.23 -0.04 0.93 0.31 3iylR1 ILE 382 HD13 -1.83 -0.01 -0.31 -0.04 0.88 -1.30 3iylR1 GLN 383 H -0.19 0.15 0.14 -0.55 8.47 8.01 3iylR1 GLN 383 HA -0.10 0.05 0.38 -0.75 4.36 3.94 3iylR1 GLN 383 HB2 -0.12 0.30 -0.02 -0.04 2.15 2.26 3iylR1 GLN 383 HB3 -0.09 -0.03 0.25 -0.04 2.02 2.11 3iylR1 GLN 383 HG2 -0.13 0.00 0.14 -0.04 2.40 2.37 3iylR1 GLN 383 HG3 -0.23 0.01 -0.04 -0.04 2.39 2.09 3iylR1 GLN 383 HE21 -0.07 -0.00 -0.01 -0.04 6.97 6.85 3iylR1 GLN 383 HE22 -0.08 0.03 0.03 -0.04 7.69 7.63 3iylR1 GLN 384 H -0.06 -0.63 -0.11 -0.55 8.47 7.13 3iylR1 GLN 384 HA -0.04 0.00 0.24 -0.75 4.36 3.80 3iylR1 GLN 384 HB2 -0.07 0.16 0.03 -0.04 2.15 2.23 3iylR1 GLN 384 HB3 -0.11 0.46 -0.33 -0.04 2.02 2.00 3iylR1 GLN 384 HG2 -0.06 -0.07 -0.06 -0.04 2.40 2.17 3iylR1 GLN 384 HG3 -0.04 -0.10 0.15 -0.04 2.39 2.36 3iylR1 GLN 384 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.90 3iylR1 GLN 384 HE22 -0.03 -0.06 0.03 -0.04 7.69 7.59 3iylR1 VAL 385 H -0.02 -0.39 -0.00 -0.55 8.24 7.28 3iylR1 VAL 385 HA 0.01 0.08 0.57 -0.75 4.13 4.03 3iylR1 VAL 385 HB 0.07 0.17 -0.21 -0.04 2.12 2.11 3iylR1 VAL 385 HG13 0.19 -0.03 0.07 -0.04 0.97 1.15 3iylR1 VAL 385 HG23 0.09 0.00 -0.33 -0.04 0.95 0.67 3iylR1 THR 386 H -0.00 0.17 0.05 -0.55 8.28 7.95 3iylR1 THR 386 HA -0.00 0.17 0.51 -0.75 4.39 4.31 3iylR1 THR 386 HB -0.01 -0.07 0.14 -0.04 4.32 4.34 3iylR1 THR 386 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.97 3iylR1 THR 387 H -0.01 0.08 0.08 -0.55 8.28 7.88 3iylR1 THR 387 HA -0.04 0.39 0.99 -0.75 4.39 4.98 3iylR1 THR 387 HB -0.02 0.00 0.05 -0.04 4.32 4.30 3iylR1 THR 387 HG23 -0.02 0.03 -0.21 -0.04 1.22 0.97 3iylR1 ALA 388 H -0.04 0.26 0.06 -0.55 8.40 8.14 3iylR1 ALA 388 HA -0.04 0.09 0.25 -0.75 4.34 3.88 3iylR1 ALA 388 HB3 -0.03 0.04 -0.00 -0.04 1.41 1.38 3iylR1 ALA 389 H -0.01 0.03 -0.32 -0.55 8.40 7.55 3iylR1 ALA 389 HA 0.00 0.11 0.39 -0.75 4.34 4.09 3iylR1 ALA 389 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 3iylR1 ASN 390 H -0.00 0.83 -0.24 -0.55 8.53 8.57 3iylR1 ASN 390 HA 0.02 0.04 0.56 -0.75 4.76 4.62 3iylR1 ASN 390 HB2 0.00 0.18 0.08 -0.04 2.88 3.11 3iylR1 ASN 390 HB3 0.03 0.01 -0.19 -0.04 2.79 2.59 3iylR1 ASN 390 HD21 -0.00 0.21 0.14 -0.04 7.03 7.34 3iylR1 ASN 390 HD22 0.01 -0.32 0.16 -0.04 7.74 7.54 3iylR1 ILE 391 H 0.01 0.25 -0.22 -0.55 8.25 7.74 3iylR1 ILE 391 HA 0.08 -0.06 0.50 -0.75 4.18 3.94 3iylR1 ILE 391 HB -0.01 0.11 0.10 -0.04 1.89 2.06 3iylR1 ILE 391 HG12 0.00 -0.02 -0.17 -0.04 1.49 1.26 3iylR1 ILE 391 HG13 -0.04 -0.10 -0.17 -0.04 1.21 0.87 3iylR1 ILE 391 HG23 0.03 -0.02 -0.32 -0.04 0.93 0.58 3iylR1 ILE 391 HD13 -0.16 0.01 -0.12 -0.04 0.88 0.56 3iylR1 THR 392 H 0.08 -0.01 0.36 -0.55 8.28 8.16 3iylR1 THR 392 HA 0.04 -0.00 0.29 -0.75 4.39 3.97 3iylR1 THR 392 HB 0.07 0.08 0.04 -0.04 4.32 4.46 3iylR1 THR 392 HG23 0.04 -0.02 -0.14 -0.04 1.22 1.05 3iylR1 ALA 393 H 0.05 0.34 0.17 -0.55 8.40 8.42 3iylR1 ALA 393 HA 0.03 0.23 0.68 -0.75 4.34 4.53 3iylR1 ALA 393 HB3 0.03 -0.02 -0.03 -0.04 1.41 1.35 3iylR1 ILE 394 H 0.03 0.23 0.10 -0.55 8.25 8.06 3iylR1 ILE 394 HA 0.02 0.18 0.90 -0.75 4.18 4.54 3iylR1 ILE 394 HB 0.02 0.01 0.03 -0.04 1.89 1.91 3iylR1 ILE 394 HG12 0.02 0.05 0.00 -0.04 1.49 1.52 3iylR1 ILE 394 HG13 0.01 -0.01 -0.58 -0.04 1.21 0.60 3iylR1 ILE 394 HG23 -0.01 0.01 -0.26 -0.04 0.93 0.63 3iylR1 ILE 394 HD13 -0.03 -0.02 -0.14 -0.04 0.88 0.66 3iylR1 THR 395 H 0.01 0.30 0.09 -0.55 8.28 8.13 3iylR1 THR 395 HA 0.04 0.19 0.90 -0.75 4.39 4.78 3iylR1 THR 395 HB 0.03 -0.07 0.08 -0.04 4.32 4.32 3iylR1 THR 395 HG23 0.05 -0.01 -0.31 -0.04 1.22 0.91 3iylR1 VAL 396 H 0.04 0.22 0.05 -0.55 8.24 8.00 3iylR1 VAL 396 HA -0.10 0.12 0.52 -0.75 4.13 3.92 3iylR1 VAL 396 HB -0.11 -0.01 0.15 -0.04 2.12 2.11 3iylR1 VAL 396 HG13 -0.58 0.00 -0.21 -0.04 0.97 0.14 3iylR1 VAL 396 HG23 -0.20 0.03 -0.13 -0.04 0.95 0.61 3iylR1 VAL 397 H -0.00 0.23 0.22 -0.55 8.24 8.14 3iylR1 VAL 397 HA 0.08 0.05 0.31 -0.75 4.13 3.81 3iylR1 VAL 397 HB 0.11 -0.08 0.05 -0.04 2.12 2.16 3iylR1 VAL 397 HG13 0.37 0.06 -0.29 -0.04 0.97 1.07 3iylR1 VAL 397 HG23 0.15 -0.01 0.05 -0.04 0.95 1.10 3iylR1 SER 398 H 0.02 0.15 -0.56 -0.55 8.46 7.52 3iylR1 SER 398 HA 0.05 0.06 0.37 -0.75 4.49 4.22 3iylR1 SER 398 HB2 0.09 0.34 -0.12 -0.04 3.95 4.22 3iylR1 SER 398 HB3 0.13 -0.20 -0.07 -0.04 3.93 3.75 3iylR1 ALA 399 H -0.01 0.12 0.03 -0.55 8.40 7.99 3iylR1 ALA 399 HA -0.12 0.13 0.72 -0.75 4.34 4.31 3iylR1 ALA 399 HB3 -0.28 0.00 -0.07 -0.04 1.41 1.02 3iylR1 ALA 400 H -0.07 0.43 0.04 -0.55 8.40 8.26 3iylR1 ALA 400 HA 0.00 0.07 0.86 -0.75 4.34 4.52 3iylR1 ALA 400 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 3iylR1 GLY 401 H 0.03 0.11 0.07 -0.55 8.43 8.09 3iylR1 GLY 401 HA2 0.06 -0.03 0.39 -0.51 4.01 3.92 3iylR1 GLY 401 HA3 0.03 -0.02 0.31 -0.51 4.01 3.82 3iylR1 ALA 402 H 0.04 0.01 0.12 -0.55 8.40 8.02 3iylR1 ALA 402 HA 0.03 -0.13 0.42 -0.75 4.34 3.90 3iylR1 ALA 402 HB3 -0.00 0.07 0.12 -0.04 1.41 1.56 3iylR1 SER 403 H 0.04 0.02 0.07 -0.55 8.46 8.04 3iylR1 SER 403 HA 0.04 0.18 -0.10 -0.75 4.49 3.85 3iylR1 SER 403 HB2 0.09 -0.32 -0.11 -0.04 3.95 3.56 3iylR1 SER 403 HB3 0.08 0.18 0.08 -0.04 3.93 4.22 3iylR1 ALA 404 H 0.13 0.14 -0.16 -0.55 8.40 7.96 3iylR1 ALA 404 HA -0.03 0.08 0.66 -0.75 4.34 4.30 3iylR1 ALA 404 HB3 0.33 0.08 0.15 -0.04 1.41 1.93 3iylR1 ILE 405 H 0.04 0.14 0.07 -0.55 8.25 7.95 3iylR1 ILE 405 HA 0.41 0.05 0.30 -0.75 4.18 4.18 3iylR1 ILE 405 HB 0.22 0.22 0.14 -0.04 1.89 2.43 3iylR1 ILE 405 HG12 0.06 0.01 0.15 -0.04 1.49 1.67 3iylR1 ILE 405 HG13 0.00 0.00 0.09 -0.04 1.21 1.27 3iylR1 ILE 405 HG23 0.07 -0.02 -0.23 -0.04 0.93 0.70 3iylR1 ILE 405 HD13 -0.07 0.01 0.01 -0.04 0.88 0.79 3iylR1 ASN 406 H -0.02 -0.48 0.35 -0.55 8.53 7.83 3iylR1 ASN 406 HA 0.01 0.12 0.52 -0.75 4.76 4.65 3iylR1 ASN 406 HB2 0.01 0.01 -0.12 -0.04 2.88 2.75 3iylR1 ASN 406 HB3 -0.02 0.12 -0.05 -0.04 2.79 2.80 3iylR1 ASN 406 HD21 -0.01 -0.02 -0.00 -0.04 7.03 6.97 3iylR1 ASN 406 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.66 3iylR1 LEU 407 H -0.11 -0.35 0.33 -0.55 8.37 7.69 3iylR1 LEU 407 HA -0.16 0.22 0.76 -0.75 4.35 4.41 3iylR1 LEU 407 HB2 -0.44 -0.11 0.15 -0.04 1.64 1.20 3iylR1 LEU 407 HB3 -0.64 0.03 0.14 -0.04 1.64 1.12 3iylR1 LEU 407 HG -0.18 0.02 0.06 -0.04 1.64 1.50 3iylR1 LEU 407 HD13 -0.09 0.07 -0.09 -0.04 0.93 0.79 3iylR1 LEU 407 HD23 -0.20 0.02 -0.01 -0.04 0.89 0.66 3iylR1 ALA 408 H -0.12 -0.29 -0.07 -0.55 8.40 7.38 3iylR1 ALA 408 HA -0.18 0.51 0.61 -0.75 4.34 4.52 3iylR1 ALA 408 HB3 -0.19 -0.05 -0.05 -0.04 1.41 1.09 3iylR1 ILE 409 H -0.04 0.15 -0.08 -0.55 8.25 7.73 3iylR1 ILE 409 HA 0.02 0.02 0.34 -0.75 4.18 3.80 3iylR1 ILE 409 HB -0.00 0.17 0.04 -0.04 1.89 2.06 3iylR1 ILE 409 HG12 0.02 -0.01 -0.61 -0.04 1.49 0.85 3iylR1 ILE 409 HG13 0.01 0.00 -0.10 -0.04 1.21 1.09 3iylR1 ILE 409 HG23 0.00 -0.02 -0.46 -0.04 0.93 0.41 3iylR1 ILE 409 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.72 3iylR1 ASN 410 H 0.04 0.15 0.06 -0.55 8.53 8.24 3iylR1 ASN 410 HA 0.04 0.05 0.38 -0.75 4.76 4.47 3iylR1 ASN 410 HB2 0.07 0.04 0.07 -0.04 2.88 3.03 3iylR1 ASN 410 HB3 0.04 0.03 0.12 -0.04 2.79 2.94 3iylR1 ASN 410 HD21 0.05 -0.21 0.03 -0.04 7.03 6.86 3iylR1 ASN 410 HD22 0.08 0.13 -0.01 -0.04 7.74 7.90 3iylR1 VAL 411 H 0.03 0.28 -0.15 -0.55 8.24 7.86 3iylR1 VAL 411 HA 0.02 0.18 0.79 -0.75 4.13 4.37 3iylR1 VAL 411 HB 0.03 0.11 0.11 -0.04 2.12 2.32 3iylR1 VAL 411 HG13 0.02 -0.00 0.10 -0.04 0.97 1.05 3iylR1 VAL 411 HG23 0.03 0.04 -0.19 -0.04 0.95 0.79 3iylR1 ARG 412 H 0.03 0.05 -0.27 -0.55 8.46 7.71 3iylR1 ARG 412 HA 0.02 0.00 0.26 -0.75 4.34 3.88 3iylR1 ARG 412 HB2 0.02 0.48 0.77 -0.04 1.90 3.13 3iylR1 ARG 412 HB3 0.02 -0.05 0.21 -0.04 1.80 1.94 3iylR1 ARG 412 HG2 0.02 -0.04 -0.03 -0.04 1.67 1.58 3iylR1 ARG 412 HG3 0.02 -0.06 -0.40 -0.04 1.67 1.19 3iylR1 ARG 412 HD2 0.01 -0.04 0.02 -0.04 3.22 3.18 3iylR1 ARG 412 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 3iylR1 GLY 413 H 0.04 0.08 -0.02 -0.55 8.43 7.98 3iylR1 GLY 413 HA2 0.04 0.02 0.34 -0.51 4.01 3.91 3iylR1 GLY 413 HA3 0.04 0.14 0.50 -0.51 4.01 4.17 3iylR1 GLN 414 H 0.03 0.51 -0.00 -0.55 8.47 8.46 3iylR1 GLN 414 HA 0.05 0.02 0.31 -0.75 4.36 3.99 3iylR1 GLN 414 HB2 0.03 0.11 0.07 -0.04 2.15 2.32 3iylR1 GLN 414 HB3 0.03 0.02 -0.04 -0.04 2.02 1.99 3iylR1 GLN 414 HG2 0.03 -0.03 -0.00 -0.04 2.40 2.35 3iylR1 GLN 414 HG3 0.03 -0.02 0.05 -0.04 2.39 2.40 3iylR1 GLN 414 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 3iylR1 GLN 414 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.64 3iylR1 PRO 415 HA 0.01 -0.02 0.36 -0.51 4.44 4.28 3iylR1 PRO 415 HB2 -0.31 0.07 0.00 -0.04 2.28 2.00 3iylR1 PRO 415 HB3 0.02 -0.05 0.03 -0.04 2.02 1.97 3iylR1 PRO 415 HG2 -0.13 0.27 0.17 -0.04 2.03 2.30 3iylR1 PRO 415 HG3 0.19 -0.04 0.13 -0.04 2.03 2.26 3iylR1 PRO 415 HD2 0.06 -0.05 0.19 -0.04 3.68 3.84 3iylR1 PRO 415 HD3 0.10 0.57 0.43 -0.04 3.65 4.71 3iylR1 ARG 416 H 0.02 0.42 0.22 -0.55 8.46 8.57 3iylR1 ARG 416 HA 0.10 0.22 0.52 -0.75 4.34 4.42 3iylR1 ARG 416 HB2 0.06 -0.01 -0.06 -0.04 1.90 1.84 3iylR1 ARG 416 HB3 0.08 -0.15 -0.05 -0.04 1.80 1.63 3iylR1 ARG 416 HG2 0.04 0.01 0.02 -0.04 1.67 1.69 3iylR1 ARG 416 HG3 0.04 -0.03 -0.01 -0.04 1.67 1.63 3iylR1 ARG 416 HD2 0.04 0.37 -0.27 -0.04 3.22 3.32 3iylR1 ARG 416 HD3 0.04 -0.09 -0.42 -0.04 3.22 2.71 3iylR1 PHE 417 H 0.23 0.08 -0.01 -0.55 8.34 8.09 3iylR1 PHE 417 HA -0.03 0.25 0.87 -0.75 4.62 4.96 3iylR1 PHE 417 HB2 -0.00 -0.10 -0.02 -0.04 3.15 2.98 3iylR1 PHE 417 HB3 -0.01 0.28 -0.04 -0.04 3.06 3.25 3iylR1 PHE 417 HD2 -0.04 0.09 -0.25 -0.04 7.28 7.04 3iylR1 PHE 417 HE2 -0.05 -0.06 -0.06 -0.04 7.38 7.16 3iylR1 PHE 417 HZ -0.10 -0.01 -0.04 -0.04 7.32 7.12 3iylR1 ASN 418 H -0.11 1.10 0.31 -0.55 8.53 9.27 3iylR1 ASN 418 HA 0.01 -0.10 0.41 -0.75 4.76 4.32 3iylR1 ASN 418 HB2 -0.09 0.14 0.23 -0.04 2.88 3.11 3iylR1 ASN 418 HB3 -0.04 -0.01 -0.02 -0.04 2.79 2.68 3iylR1 ASN 418 HD21 -0.02 -0.10 -0.00 -0.04 7.03 6.87 3iylR1 ASN 418 HD22 -0.04 0.06 0.05 -0.04 7.74 7.77 3iylR1 MET 419 H 0.04 0.03 0.23 -0.55 8.47 8.22 3iylR1 MET 419 HA 0.09 -0.01 0.30 -0.75 4.52 4.15 3iylR1 MET 419 HB2 0.03 -0.03 0.17 -0.04 2.15 2.28 3iylR1 MET 419 HB3 -0.00 -0.00 0.13 -0.04 2.03 2.11 3iylR1 MET 419 HG2 0.12 -0.01 -0.05 -0.04 2.63 2.65 3iylR1 MET 419 HG3 0.07 -0.01 -0.01 -0.04 2.56 2.57 3iylR1 MET 419 HE3 -0.10 0.00 -0.08 -0.04 2.10 1.88 3iylR1 LEU 420 H 0.13 0.26 0.17 -0.55 8.37 8.38 3iylR1 LEU 420 HA -0.05 0.10 0.77 -0.75 4.35 4.41 3iylR1 LEU 420 HB2 -0.00 -0.06 0.06 -0.04 1.64 1.60 3iylR1 LEU 420 HB3 -0.01 0.16 -0.12 -0.04 1.64 1.62 3iylR1 LEU 420 HG 0.10 -0.08 0.03 -0.04 1.64 1.65 3iylR1 LEU 420 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.73 3iylR1 LEU 420 HD23 -0.05 0.07 0.04 -0.04 0.89 0.91 3iylR1 HIS 421 H 0.02 0.17 0.07 -0.55 8.41 8.13 3iylR1 HIS 421 HA -0.01 0.21 1.18 -0.75 4.63 5.26 3iylR1 HIS 421 HB2 -0.02 -0.04 0.10 -0.04 3.26 3.27 3iylR1 HIS 421 HB3 -0.03 0.12 -0.15 -0.04 3.20 3.10 3iylR1 HIS 421 HD2 -0.02 0.01 -0.06 -0.04 6.97 6.85 3iylR1 HIS 421 HE1 -0.00 -0.02 -0.12 -0.04 7.75 7.56 3iylR1 LEU 422 H 0.05 0.31 0.15 -0.55 8.37 8.34 3iylR1 LEU 422 HA 0.03 0.12 0.55 -0.75 4.35 4.31 3iylR1 LEU 422 HB2 0.05 -0.13 -0.00 -0.04 1.64 1.52 3iylR1 LEU 422 HB3 0.05 0.09 0.05 -0.04 1.64 1.79 3iylR1 LEU 422 HG 0.04 0.18 0.10 -0.04 1.64 1.92 3iylR1 LEU 422 HD13 0.04 -0.04 -0.16 -0.04 0.93 0.73 3iylR1 LEU 422 HD23 0.04 0.01 -0.19 -0.04 0.89 0.70 3iylR1 GLN 423 H 0.01 0.14 0.04 -0.55 8.47 8.12 3iylR1 GLN 423 HA -0.19 -0.12 0.54 -0.75 4.36 3.83 3iylR1 GLN 423 HB2 -0.06 0.15 0.08 -0.04 2.15 2.27 3iylR1 GLN 423 HB3 -0.03 0.21 -0.52 -0.04 2.02 1.65 3iylR1 GLN 423 HG2 0.01 -0.07 -0.03 -0.04 2.40 2.27 3iylR1 GLN 423 HG3 -0.00 0.01 -0.00 -0.04 2.39 2.35 3iylR1 GLN 423 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.87 3iylR1 GLN 423 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.60 3iylR1 ALA 424 H -0.25 0.05 0.11 -0.55 8.40 7.76 3iylR1 ALA 424 HA 0.07 0.23 0.64 -0.75 4.34 4.52 3iylR1 ALA 424 HB3 0.18 -0.06 0.03 -0.04 1.41 1.52 3iylR1 THR 425 H 0.09 0.10 -0.03 -0.55 8.28 7.89 3iylR1 THR 425 HA 0.03 0.20 0.78 -0.75 4.39 4.64 3iylR1 THR 425 HB 0.02 -0.08 0.14 -0.04 4.32 4.35 3iylR1 THR 425 HG23 -0.01 0.01 0.07 -0.04 1.22 1.25 3iylR1 PHE 426 H 0.21 0.01 -0.07 -0.55 8.34 7.93 3iylR1 PHE 426 HA 0.04 -0.03 0.35 -0.75 4.62 4.22 3iylR1 PHE 426 HB2 0.07 -0.04 0.03 -0.04 3.15 3.17 3iylR1 PHE 426 HB3 0.02 -0.01 0.02 -0.04 3.06 3.04 3iylR1 PHE 426 HD2 0.03 0.02 -0.15 -0.04 7.28 7.14 3iylR1 PHE 426 HE2 0.01 -0.08 -0.31 -0.04 7.38 6.96 3iylR1 PHE 426 HZ 0.00 0.05 -0.23 -0.04 7.32 7.11 3iylR1 GLU 427 H -0.79 0.12 0.10 -0.55 8.60 7.48 3iylR1 GLU 427 HA -0.43 0.19 0.98 -0.75 4.29 4.28 3iylR1 GLU 427 HB2 -0.22 -0.09 0.18 -0.04 2.09 1.91 3iylR1 GLU 427 HB3 -0.20 -0.07 0.05 -0.04 1.99 1.73 3iylR1 GLU 427 HG2 -0.12 0.31 -0.19 -0.04 2.34 2.30 3iylR1 GLU 427 HG3 -0.09 -0.05 0.00 -0.04 2.34 2.16 3iylR1 ARG 428 H -0.37 0.16 0.13 -0.55 8.46 7.83 3iylR1 ARG 428 HA -0.10 0.08 0.29 -0.75 4.34 3.85 3iylR1 ARG 428 HB2 -0.10 -0.01 0.12 -0.04 1.90 1.88 3iylR1 ARG 428 HB3 -0.04 0.07 -0.03 -0.04 1.80 1.75 3iylR1 ARG 428 HG2 0.03 0.00 0.10 -0.04 1.67 1.76 3iylR1 ARG 428 HG3 -0.02 0.09 0.08 -0.04 1.67 1.78 3iylR1 ARG 428 HD2 0.03 0.03 0.02 -0.04 3.22 3.26 3iylR1 ARG 428 HD3 0.01 0.04 -0.01 -0.04 3.22 3.21 3iylR1 GLU 429 H -0.13 0.05 -0.19 -0.55 8.60 7.79 3iylR1 GLU 429 HA -0.04 0.12 0.49 -0.75 4.29 4.11 3iylR1 GLU 429 HB2 -0.03 0.01 0.09 -0.04 2.09 2.12 3iylR1 GLU 429 HB3 -0.05 -0.02 0.06 -0.04 1.99 1.93 3iylR1 GLU 429 HG2 -0.07 -0.03 -0.03 -0.04 2.34 2.17 3iylR1 GLU 429 HG3 -0.04 0.03 -0.26 -0.04 2.34 2.03 3iylR1 THR 430 H -0.16 0.49 0.05 -0.55 8.28 8.11 3iylR1 THR 430 HA -0.03 0.04 0.45 -0.75 4.39 4.10 3iylR1 THR 430 HB -0.01 -0.00 0.12 -0.04 4.32 4.38 3iylR1 THR 430 HG23 -0.08 0.00 0.08 -0.04 1.22 1.18 3iylR1 ILE 431 H -0.01 0.22 -0.68 -0.55 8.25 7.23 3iylR1 ILE 431 HA 0.05 0.15 0.73 -0.75 4.18 4.36 3iylR1 ILE 431 HB 0.27 0.06 -0.09 -0.04 1.89 2.10 3iylR1 ILE 431 HG12 0.09 0.02 -0.09 -0.04 1.49 1.47 3iylR1 ILE 431 HG13 0.29 -0.08 -0.23 -0.04 1.21 1.16 3iylR1 ILE 431 HG23 0.04 -0.00 -0.00 -0.04 0.93 0.93 3iylR1 ILE 431 HD13 0.10 -0.00 -0.20 -0.04 0.88 0.74 3iylR1 THR 432 H -0.00 0.45 -0.21 -0.55 8.28 7.97 3iylR1 THR 432 HA -0.00 0.04 0.45 -0.75 4.39 4.12 3iylR1 THR 432 HB -0.01 -0.02 0.05 -0.04 4.32 4.30 3iylR1 THR 432 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.16 3iylR1 GLY 433 H -0.02 0.12 0.06 -0.55 8.43 8.04 3iylR1 GLY 433 HA2 -0.03 -0.02 0.37 -0.51 4.01 3.81 3iylR1 GLY 433 HA3 -0.02 0.05 0.42 -0.51 4.01 3.95 3iylR1 ILE 434 H -0.03 0.54 -0.10 -0.55 8.25 8.11 3iylR1 ILE 434 HA -0.06 -0.00 0.32 -0.75 4.18 3.68 3iylR1 ILE 434 HB -0.02 0.07 -0.13 -0.04 1.89 1.77 3iylR1 ILE 434 HG12 -0.01 -0.04 0.05 -0.04 1.49 1.44 3iylR1 ILE 434 HG13 -0.00 0.20 0.01 -0.04 1.21 1.38 3iylR1 ILE 434 HG23 -0.03 -0.03 -0.19 -0.04 0.93 0.63 3iylR1 ILE 434 HD13 0.01 -0.02 -0.00 -0.04 0.88 0.83 3iylR1 PRO 435 HA -0.35 0.02 0.45 -0.51 4.44 4.06 3iylR1 PRO 435 HB2 -1.35 0.05 0.09 -0.04 2.28 1.03 3iylR1 PRO 435 HB3 -0.67 -0.04 0.14 -0.04 2.02 1.41 3iylR1 PRO 435 HG2 -0.17 -0.03 0.11 -0.04 2.03 1.90 3iylR1 PRO 435 HG3 -0.19 0.06 0.17 -0.04 2.03 2.04 3iylR1 PRO 435 HD2 -0.14 0.04 0.20 -0.04 3.68 3.74 3iylR1 PRO 435 HD3 -0.11 0.10 -0.02 -0.04 3.65 3.58 3iylR1 TYR 436 H -0.25 0.18 -0.11 -0.55 8.29 7.56 3iylR1 TYR 436 HA -0.20 0.14 1.07 -0.75 4.56 4.82 3iylR1 TYR 436 HB2 0.07 0.31 0.07 -0.04 3.06 3.47 3iylR1 TYR 436 HB3 0.15 -0.15 0.02 -0.04 2.98 2.96 3iylR1 TYR 436 HD2 0.04 0.22 -0.02 -0.04 7.15 7.36 3iylR1 TYR 436 HE2 0.02 -0.00 0.01 -0.04 6.85 6.84 3iylR1 ILE 437 H -0.67 0.29 0.20 -0.55 8.25 7.53 3iylR1 ILE 437 HA -0.10 0.21 0.65 -0.75 4.18 4.18 3iylR1 ILE 437 HB -0.06 0.13 -0.18 -0.04 1.89 1.74 3iylR1 ILE 437 HG12 -0.05 -0.03 -0.30 -0.04 1.49 1.06 3iylR1 ILE 437 HG13 -0.00 -0.07 -0.22 -0.04 1.21 0.88 3iylR1 ILE 437 HG23 -0.12 -0.00 -0.14 -0.04 0.93 0.63 3iylR1 ILE 437 HD13 0.04 -0.00 -0.13 -0.04 0.88 0.75 3iylR1 TYR 438 H 0.07 0.35 0.22 -0.55 8.29 8.38 3iylR1 TYR 438 HA -0.02 0.14 0.99 -0.75 4.56 4.91 3iylR1 TYR 438 HB2 0.04 -0.04 -0.05 -0.04 3.06 2.97 3iylR1 TYR 438 HB3 -0.06 0.18 -0.15 -0.04 2.98 2.91 3iylR1 TYR 438 HD2 -0.01 0.13 -0.05 -0.04 7.15 7.18 3iylR1 TYR 438 HE2 -0.01 0.03 -0.05 -0.04 6.85 6.78 3iylR1 GLY 439 H 0.09 0.82 0.18 -0.55 8.43 8.98 3iylR1 GLY 439 HA2 -0.18 0.04 0.68 -0.51 4.01 4.05 3iylR1 GLY 439 HA3 0.17 -0.01 0.24 -0.51 4.01 3.90 3iylR1 LEU 440 H -0.60 0.52 0.16 -0.55 8.37 7.91 3iylR1 LEU 440 HA 0.01 0.08 0.83 -0.75 4.35 4.51 3iylR1 LEU 440 HB2 0.04 0.07 -0.27 -0.04 1.64 1.44 3iylR1 LEU 440 HB3 -0.08 -0.01 0.07 -0.04 1.64 1.58 3iylR1 LEU 440 HG 0.11 0.10 -0.11 -0.04 1.64 1.70 3iylR1 LEU 440 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.78 3iylR1 LEU 440 HD23 0.01 -0.06 -0.25 -0.04 0.89 0.55 3iylR1 GLY 441 H 0.11 0.21 0.00 -0.55 8.43 8.21 3iylR1 GLY 441 HA2 0.11 0.10 0.73 -0.51 4.01 4.44 3iylR1 GLY 441 HA3 0.23 0.07 0.26 -0.51 4.01 4.06 3iylR1 THR 442 H -0.06 0.35 -0.08 -0.55 8.28 7.94 3iylR1 THR 442 HA 0.04 0.06 0.80 -0.75 4.39 4.53 3iylR1 THR 442 HB -0.01 0.01 -0.06 -0.04 4.32 4.23 3iylR1 THR 442 HG23 -0.04 0.05 -0.01 -0.04 1.22 1.18 3iylR1 PHE 443 H 0.14 -0.15 0.15 -0.55 8.34 7.93 3iylR1 PHE 443 HA 0.00 0.29 1.16 -0.75 4.62 5.31 3iylR1 PHE 443 HB2 -0.01 -0.12 0.08 -0.04 3.15 3.06 3iylR1 PHE 443 HB3 0.00 -0.02 -0.20 -0.04 3.06 2.81 3iylR1 PHE 443 HD2 0.02 0.17 -0.14 -0.04 7.28 7.28 3iylR1 PHE 443 HE2 0.04 0.04 -0.07 -0.04 7.38 7.36 3iylR1 PHE 443 HZ 0.30 -0.03 -0.08 -0.04 7.32 7.47 3iylR1 LEU 444 H 0.08 -0.16 0.07 -0.55 8.37 7.82 3iylR1 LEU 444 HA 0.04 -0.05 0.08 -0.75 4.35 3.67 3iylR1 LEU 444 HB2 -0.19 0.63 0.05 -0.04 1.64 2.08 3iylR1 LEU 444 HB3 -0.34 -0.05 0.05 -0.04 1.64 1.26 3iylR1 LEU 444 HG -0.10 -0.12 -0.27 -0.04 1.64 1.12 3iylR1 LEU 444 HD13 -0.33 0.02 -0.22 -0.04 0.93 0.36 3iylR1 LEU 444 HD23 0.01 -0.02 -0.20 -0.04 0.89 0.64 3iylR1 ILE 445 H 0.10 0.24 0.08 -0.55 8.25 8.12 3iylR1 ILE 445 HA 0.14 0.24 0.50 -0.75 4.18 4.31 3iylR1 ILE 445 HB 0.06 -0.00 0.09 -0.04 1.89 2.00 3iylR1 ILE 445 HG12 0.03 0.14 -0.11 -0.04 1.49 1.51 3iylR1 ILE 445 HG13 0.06 -0.13 0.06 -0.04 1.21 1.16 3iylR1 ILE 445 HG23 0.04 -0.06 -0.16 -0.04 0.93 0.71 3iylR1 ILE 445 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.71 3iylR1 PRO 446 HA 0.34 0.13 0.50 -0.51 4.44 4.89 3iylR1 PRO 446 HB2 0.14 -0.02 0.07 -0.04 2.28 2.43 3iylR1 PRO 446 HB3 0.41 0.03 0.08 -0.04 2.02 2.50 3iylR1 PRO 446 HG2 0.11 0.05 -0.10 -0.04 2.03 2.05 3iylR1 PRO 446 HG3 0.15 0.04 -0.17 -0.04 2.03 2.01 3iylR1 PRO 446 HD2 0.11 0.18 0.09 -0.04 3.68 4.02 3iylR1 PRO 446 HD3 0.16 0.12 0.06 -0.04 3.65 3.95 3iylR1 SER 447 H 0.09 0.01 -0.59 -0.55 8.46 7.42 3iylR1 SER 447 HA 0.03 0.10 0.36 -0.75 4.49 4.23 3iylR1 SER 447 HB2 0.02 -0.03 0.02 -0.04 3.95 3.92 3iylR1 SER 447 HB3 0.03 0.21 0.08 -0.04 3.93 4.21 3iylR1 PRO 448 HA -0.01 -0.05 0.44 -0.51 4.44 4.32 3iylR1 PRO 448 HB2 -0.02 0.04 -0.03 -0.04 2.28 2.22 3iylR1 PRO 448 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 3iylR1 PRO 448 HG2 -0.01 0.02 0.04 -0.04 2.03 2.03 3iylR1 PRO 448 HG3 -0.00 0.07 0.00 -0.04 2.03 2.06 3iylR1 PRO 448 HD2 0.02 0.14 0.08 -0.04 3.68 3.88 3iylR1 PRO 448 HD3 0.03 0.16 0.05 -0.04 3.65 3.85 3iylR1 THR 449 H -0.02 0.09 0.21 -0.55 8.28 8.01 3iylR1 THR 449 HA -0.01 0.26 0.78 -0.75 4.39 4.66 3iylR1 THR 449 HB -0.00 -0.16 0.06 -0.04 4.32 4.18 3iylR1 THR 449 HG23 0.00 -0.03 0.14 -0.04 1.22 1.29 3iylR1 SER 450 H -0.00 0.21 0.13 -0.55 8.46 8.25 3iylR1 SER 450 HA -0.04 0.15 0.38 -0.75 4.49 4.21 3iylR1 SER 450 HB2 0.02 -0.02 0.06 -0.04 3.95 3.98 3iylR1 SER 450 HB3 0.04 0.05 0.03 -0.04 3.93 4.01 3iylR1 SER 451 H 0.02 0.05 -0.18 -0.55 8.46 7.80 3iylR1 SER 451 HA 0.09 0.13 0.43 -0.75 4.49 4.39 3iylR1 SER 451 HB2 0.04 -0.03 0.08 -0.04 3.95 3.99 3iylR1 SER 451 HB3 0.03 0.10 0.11 -0.04 3.93 4.13 3iylR1 SER 452 H -0.01 0.13 -0.33 -0.55 8.46 7.70 3iylR1 SER 452 HA -0.01 0.07 0.70 -0.75 4.49 4.50 3iylR1 SER 452 HB2 -0.04 0.00 0.18 -0.04 3.95 4.04 3iylR1 SER 452 HB3 -0.07 -0.04 0.19 -0.04 3.93 3.97 3iylR1 ASN 453 H -0.07 0.41 -0.41 -0.55 8.53 7.92 3iylR1 ASN 453 HA -0.30 0.18 0.90 -0.75 4.76 4.78 3iylR1 ASN 453 HB2 -0.37 0.49 0.11 -0.04 2.88 3.07 3iylR1 ASN 453 HB3 -1.37 -0.02 0.04 -0.04 2.79 1.41 3iylR1 ASN 453 HD21 -0.18 -0.03 0.03 -0.04 7.03 6.81 3iylR1 ASN 453 HD22 -0.35 0.00 0.14 -0.04 7.74 7.49 3iylR1 PHE 454 H 0.01 0.00 0.11 -0.55 8.34 7.91 3iylR1 PHE 454 HA -0.02 0.22 0.71 -0.75 4.62 4.78 3iylR1 PHE 454 HB2 -0.01 0.01 0.05 -0.04 3.15 3.15 3iylR1 PHE 454 HB3 -0.01 0.04 0.16 -0.04 3.06 3.21 3iylR1 PHE 454 HD2 -0.01 0.03 0.01 -0.04 7.28 7.28 3iylR1 PHE 454 HE2 -0.01 0.02 -0.00 -0.04 7.38 7.35 3iylR1 PHE 454 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 3iylR1 SER 455 H 0.00 -0.08 -0.06 -0.55 8.46 7.78 3iylR1 SER 455 HA 0.04 0.22 0.65 -0.75 4.49 4.65 3iylR1 SER 455 HB2 -0.05 -0.11 0.11 -0.04 3.95 3.86 3iylR1 SER 455 HB3 -0.06 0.08 -0.13 -0.04 3.93 3.78 3iylR1 ASN 456 H -0.04 0.03 -0.02 -0.55 8.53 7.96 3iylR1 ASN 456 HA -0.03 -0.13 0.36 -0.75 4.76 4.21 3iylR1 ASN 456 HB2 -0.01 -0.06 -0.34 -0.04 2.88 2.43 3iylR1 ASN 456 HB3 0.00 0.37 0.23 -0.04 2.79 3.35 3iylR1 ASN 456 HD21 -0.00 0.07 -0.39 -0.04 7.03 6.67 3iylR1 ASN 456 HD22 -0.01 -0.12 -0.61 -0.04 7.74 6.96 3iylR1 PRO 457 HA -0.00 0.25 0.18 -0.51 4.44 4.36 3iylR1 PRO 457 HB2 0.31 -0.03 0.14 -0.04 2.28 2.66 3iylR1 PRO 457 HB3 -0.25 0.11 0.04 -0.04 2.02 1.88 3iylR1 PRO 457 HG2 0.04 -0.13 0.07 -0.04 2.03 1.97 3iylR1 PRO 457 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 3iylR1 PRO 457 HD2 -0.03 -0.09 0.20 -0.04 3.68 3.72 3iylR1 PRO 457 HD3 -0.06 0.11 0.15 -0.04 3.65 3.80 3iylR1 THR 458 H 0.02 0.29 -0.45 -0.55 8.28 7.59 3iylR1 THR 458 HA 0.04 -0.02 0.43 -0.75 4.39 4.08 3iylR1 THR 458 HB 0.00 -0.04 0.00 -0.04 4.32 4.24 3iylR1 THR 458 HG23 -0.03 0.04 0.09 -0.04 1.22 1.28 3iylR1 LEU 459 H 0.02 0.65 0.51 -0.55 8.37 9.00 3iylR1 LEU 459 HA -0.07 0.12 0.59 -0.75 4.35 4.24 3iylR1 LEU 459 HB2 -0.06 0.17 0.04 -0.04 1.64 1.75 3iylR1 LEU 459 HB3 -0.13 -0.08 0.12 -0.04 1.64 1.51 3iylR1 LEU 459 HG -0.22 0.09 -0.12 -0.04 1.64 1.35 3iylR1 LEU 459 HD13 -0.34 -0.02 -0.02 -0.04 0.93 0.51 3iylR1 LEU 459 HD23 -0.20 -0.01 -0.13 -0.04 0.89 0.50 3iylR1 MET 460 H -0.04 -0.01 -0.59 -0.55 8.47 7.29 3iylR1 MET 460 HA -0.01 0.06 0.35 -0.75 4.52 4.17 3iylR1 MET 460 HB2 -0.10 0.02 -0.16 -0.04 2.15 1.88 3iylR1 MET 460 HB3 -0.05 -0.04 -0.21 -0.04 2.03 1.69 3iylR1 MET 460 HG2 0.01 -0.07 -0.03 -0.04 2.63 2.50 3iylR1 MET 460 HG3 0.01 0.26 0.04 -0.04 2.56 2.83 3iylR1 MET 460 HE3 0.15 0.07 0.06 -0.04 2.10 2.33 3iylR1 ASP 461 H -0.16 0.14 -0.44 -0.55 8.40 7.39 3iylR1 ASP 461 HA -0.48 0.19 0.32 -0.75 4.63 3.90 3iylR1 ASP 461 HB2 -0.15 -0.03 0.08 -0.04 2.71 2.57 3iylR1 ASP 461 HB3 -0.26 -0.01 0.06 -0.04 2.70 2.45 3iylR1 GLY 462 H -0.09 0.20 -0.69 -0.55 8.43 7.31 3iylR1 GLY 462 HA2 -0.03 -0.04 0.54 -0.51 4.01 3.97 3iylR1 GLY 462 HA3 -0.05 0.15 0.36 -0.51 4.01 3.97 3iylR1 LEU 463 H -0.01 0.06 0.19 -0.55 8.37 8.07 3iylR1 LEU 463 HA 0.03 0.32 0.73 -0.75 4.35 4.67 3iylR1 LEU 463 HB2 0.01 -0.03 0.19 -0.04 1.64 1.76 3iylR1 LEU 463 HB3 -0.03 -0.11 0.27 -0.04 1.64 1.73 3iylR1 LEU 463 HG 0.01 0.39 0.08 -0.04 1.64 2.07 3iylR1 LEU 463 HD13 0.00 -0.04 0.02 -0.04 0.93 0.88 3iylR1 LEU 463 HD23 -0.07 -0.03 -0.20 -0.04 0.89 0.54 3iylR1 LEU 464 H 0.04 0.29 0.10 -0.55 8.37 8.26 3iylR1 LEU 464 HA -0.08 -0.01 0.55 -0.75 4.35 4.06 3iylR1 LEU 464 HB2 0.03 -0.03 0.00 -0.04 1.64 1.60 3iylR1 LEU 464 HB3 0.14 0.05 0.11 -0.04 1.64 1.90 3iylR1 LEU 464 HG 0.05 -0.03 -0.53 -0.04 1.64 1.09 3iylR1 LEU 464 HD13 -0.08 -0.03 -0.26 -0.04 0.93 0.52 3iylR1 LEU 464 HD23 0.33 -0.00 -0.05 -0.04 0.89 1.12 3iylR1 THR 465 H -0.14 0.38 0.06 -0.55 8.28 8.02 3iylR1 THR 465 HA -0.25 0.16 1.17 -0.75 4.39 4.72 3iylR1 THR 465 HB -0.15 0.00 0.22 -0.04 4.32 4.35 3iylR1 THR 465 HG23 -0.14 -0.00 -0.30 -0.04 1.22 0.73 3iylR1 VAL 466 H -0.25 0.19 0.09 -0.55 8.24 7.72 3iylR1 VAL 466 HA -0.11 0.03 0.46 -0.75 4.13 3.76 3iylR1 VAL 466 HB -0.11 -0.08 -0.02 -0.04 2.12 1.87 3iylR1 VAL 466 HG13 -0.18 0.02 0.06 -0.04 0.97 0.82 3iylR1 VAL 466 HG23 -0.13 -0.02 -0.31 -0.04 0.95 0.45 3iylR1 THR 467 H -0.07 0.07 0.00 -0.55 8.28 7.73 3iylR1 THR 467 HA -0.08 0.21 0.85 -0.75 4.39 4.61 3iylR1 THR 467 HB -0.05 -0.01 -0.07 -0.04 4.32 4.16 3iylR1 THR 467 HG23 -0.07 0.00 -0.24 -0.04 1.22 0.87 3iylR1 PRO 468 HA -0.02 0.07 0.26 -0.51 4.44 4.24 3iylR1 PRO 468 HB2 -0.03 -0.07 -0.10 -0.04 2.28 2.04 3iylR1 PRO 468 HB3 -0.04 0.20 0.05 -0.04 2.02 2.19 3iylR1 PRO 468 HG2 -0.03 -0.12 0.03 -0.04 2.03 1.87 3iylR1 PRO 468 HG3 -0.04 0.05 -0.07 -0.04 2.03 1.92 3iylR1 PRO 468 HD2 -0.06 0.10 0.15 -0.04 3.68 3.82 3iylR1 PRO 468 HD3 -0.07 0.16 0.06 -0.04 3.65 3.76 3iylR1 VAL 469 H -0.01 0.36 0.24 -0.55 8.24 8.28 3iylR1 VAL 469 HA -0.02 0.13 0.92 -0.75 4.13 4.40 3iylR1 VAL 469 HB -0.02 0.05 0.00 -0.04 2.12 2.11 3iylR1 VAL 469 HG13 -0.02 -0.03 0.11 -0.04 0.97 1.00 3iylR1 VAL 469 HG23 -0.02 -0.03 0.04 -0.04 0.95 0.90 3iylR1 LEU 470 H -0.01 0.22 -0.38 -0.55 8.37 7.65 3iylR1 LEU 470 HA -0.01 -0.04 0.37 -0.75 4.35 3.91 3iylR1 LEU 470 HB2 -0.02 0.58 0.45 -0.04 1.64 2.61 3iylR1 LEU 470 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.50 3iylR1 LEU 470 HG -0.02 -0.00 0.09 -0.04 1.64 1.67 3iylR1 LEU 470 HD13 -0.01 -0.06 0.01 -0.04 0.93 0.83 3iylR1 LEU 470 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 3iylR1 LEU 471 H -0.01 0.15 0.08 -0.55 8.37 8.04 3iylR1 LEU 471 HA -0.01 0.15 0.27 -0.75 4.35 4.01 3iylR1 LEU 471 HB2 0.00 -0.11 0.10 -0.04 1.64 1.59 3iylR1 LEU 471 HB3 0.01 0.06 -0.08 -0.04 1.64 1.58 3iylR1 LEU 471 HG -0.00 -0.02 0.06 -0.04 1.64 1.64 3iylR1 LEU 471 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 3iylR1 LEU 471 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.83 3iylR1 ARG 472 H 0.00 0.02 -0.19 -0.55 8.46 7.74 3iylR1 ARG 472 HA 0.01 -0.04 0.29 -0.75 4.34 3.85 3iylR1 ARG 472 HB2 0.01 -0.00 0.02 -0.04 1.90 1.88 3iylR1 ARG 472 HB3 0.00 -0.02 0.10 -0.04 1.80 1.84 3iylR1 ARG 472 HG2 -0.00 -0.08 -0.06 -0.04 1.67 1.48 3iylR1 ARG 472 HG3 -0.00 0.05 -0.04 -0.04 1.67 1.63 3iylR1 ARG 472 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 3iylR1 ARG 472 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 3iylR1 GLU 473 H 0.00 0.26 -0.31 -0.55 8.60 8.00 3iylR1 GLU 473 HA 0.01 0.16 1.08 -0.75 4.29 4.78 3iylR1 GLU 473 HB2 0.00 0.02 0.13 -0.04 2.09 2.21 3iylR1 GLU 473 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 3iylR1 GLU 473 HG2 0.01 0.03 -0.09 -0.04 2.34 2.24 3iylR1 GLU 473 HG3 0.00 -0.06 -0.04 -0.04 2.34 2.20 3iylR1 THR 474 H 0.00 0.34 0.28 -0.55 8.28 8.35 3iylR1 THR 474 HA -0.02 0.42 0.82 -0.75 4.39 4.86 3iylR1 THR 474 HB -0.05 0.09 -0.08 -0.04 4.32 4.24 3iylR1 THR 474 HG23 -0.01 -0.02 -0.33 -0.04 1.22 0.81 3iylR1 THR 475 H 0.01 0.14 0.33 -0.55 8.28 8.20 3iylR1 THR 475 HA 0.06 0.28 1.08 -0.75 4.39 5.05 3iylR1 THR 475 HB 0.02 0.03 0.05 -0.04 4.32 4.38 3iylR1 THR 475 HG23 0.08 -0.01 -0.31 -0.04 1.22 0.93 3iylR1 TYR 476 H 0.13 0.89 0.31 -0.55 8.29 9.07 3iylR1 TYR 476 HA 0.02 0.06 0.85 -0.75 4.56 4.74 3iylR1 TYR 476 HB2 -0.01 -0.06 -0.14 -0.04 3.06 2.81 3iylR1 TYR 476 HB3 0.01 0.07 0.05 -0.04 2.98 3.07 3iylR1 TYR 476 HD2 0.01 -0.03 0.07 -0.04 7.15 7.16 3iylR1 TYR 476 HE2 0.02 0.05 -0.04 -0.04 6.85 6.83 3iylR1 LYS 477 H -0.33 0.18 0.15 -0.55 8.42 7.86 3iylR1 LYS 477 HA -0.26 0.06 0.35 -0.75 4.32 3.72 3iylR1 LYS 477 HB2 -0.29 0.17 -0.03 -0.04 1.87 1.68 3iylR1 LYS 477 HB3 -0.21 0.05 0.24 -0.04 1.79 1.82 3iylR1 LYS 477 HG2 -1.85 -0.11 -0.11 -0.04 1.46 -0.66 3iylR1 LYS 477 HG3 -0.43 0.06 -0.04 -0.04 1.46 1.01 3iylR1 LYS 477 HD2 -0.22 0.03 0.07 -0.04 1.69 1.53 3iylR1 LYS 477 HD3 -0.37 -0.06 0.09 -0.04 1.68 1.30 3iylR1 LYS 477 HE2 -0.28 -0.05 -0.03 -0.04 2.99 2.59 3iylR1 LYS 477 HE3 -0.14 0.03 0.00 -0.04 2.99 2.85 3iylR1 GLY 478 H 0.01 -0.04 -0.48 -0.55 8.43 7.38 3iylR1 GLY 478 HA2 0.07 0.02 0.16 -0.51 4.01 3.75 3iylR1 GLY 478 HA3 0.01 0.27 0.76 -0.51 4.01 4.54 3iylR1 GLU 479 H 0.03 0.43 -0.18 -0.55 8.60 8.33 3iylR1 GLU 479 HA 0.04 0.21 1.01 -0.75 4.29 4.79 3iylR1 GLU 479 HB2 0.04 0.09 0.06 -0.04 2.09 2.24 3iylR1 GLU 479 HB3 0.04 0.05 -0.02 -0.04 1.99 2.02 3iylR1 GLU 479 HG2 0.03 -0.00 -0.01 -0.04 2.34 2.31 3iylR1 GLU 479 HG3 0.02 0.03 -0.01 -0.04 2.34 2.34 3iylR1 VAL 480 H 0.04 0.18 0.20 -0.55 8.24 8.12 3iylR1 VAL 480 HA 0.05 0.25 1.00 -0.75 4.13 4.67 3iylR1 VAL 480 HB 0.04 -0.02 0.18 -0.04 2.12 2.28 3iylR1 VAL 480 HG13 0.03 0.06 -0.02 -0.04 0.97 1.00 3iylR1 VAL 480 HG23 0.06 -0.02 0.03 -0.04 0.95 0.98 3iylR1 VAL 481 H 0.04 0.52 0.18 -0.55 8.24 8.43 3iylR1 VAL 481 HA 0.03 0.22 0.92 -0.75 4.13 4.54 3iylR1 VAL 481 HB 0.03 0.01 -0.06 -0.04 2.12 2.07 3iylR1 VAL 481 HG13 0.03 -0.13 0.18 -0.04 0.97 1.01 3iylR1 VAL 481 HG23 0.07 0.04 -0.33 -0.04 0.95 0.70 3iylR1 ASP 482 H 0.02 0.11 0.23 -0.55 8.40 8.21 3iylR1 ASP 482 HA 0.02 0.32 1.06 -0.75 4.63 5.27 3iylR1 ASP 482 HB2 0.02 -0.01 0.09 -0.04 2.71 2.76 3iylR1 ASP 482 HB3 0.02 -0.01 0.16 -0.04 2.70 2.82 3iylR1 ALA 483 H 0.02 0.07 0.16 -0.55 8.40 8.10 3iylR1 ALA 483 HA 0.06 0.31 0.71 -0.75 4.34 4.65 3iylR1 ALA 483 HB3 0.03 -0.01 -0.19 -0.04 1.41 1.20 3iylR1 ILE 484 H 0.10 0.60 0.24 -0.55 8.25 8.65 3iylR1 ILE 484 HA -0.06 0.12 0.79 -0.75 4.18 4.28 3iylR1 ILE 484 HB 0.07 0.14 0.04 -0.04 1.89 2.10 3iylR1 ILE 484 HG12 -0.19 -0.08 -0.11 -0.04 1.49 1.06 3iylR1 ILE 484 HG13 -0.07 -0.04 -0.18 -0.04 1.21 0.88 3iylR1 ILE 484 HG23 -0.24 -0.03 0.05 -0.04 0.93 0.67 3iylR1 ILE 484 HD13 -0.73 0.03 -0.06 -0.04 0.88 0.08 3iylR1 VAL 485 H -0.10 0.10 -0.02 -0.55 8.24 7.67 3iylR1 VAL 485 HA 0.02 0.29 0.53 -0.75 4.13 4.22 3iylR1 VAL 485 HB -0.00 -0.02 0.05 -0.04 2.12 2.11 3iylR1 VAL 485 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.89 3iylR1 VAL 485 HG23 0.02 0.01 -0.29 -0.04 0.95 0.65 3iylR1 PRO 486 HA 0.03 -0.02 0.35 -0.51 4.44 4.30 3iylR1 PRO 486 HB2 0.06 0.11 -0.06 -0.04 2.28 2.35 3iylR1 PRO 486 HB3 0.12 0.24 0.04 -0.04 2.02 2.38 3iylR1 PRO 486 HG2 0.06 0.13 -0.07 -0.04 2.03 2.12 3iylR1 PRO 486 HG3 0.21 0.10 -0.02 -0.04 2.03 2.29 3iylR1 PRO 486 HD2 0.09 0.25 -0.44 -0.04 3.68 3.54 3iylR1 PRO 486 HD3 0.20 0.01 -0.05 -0.04 3.65 3.77 3iylR1 ALA 487 H 0.03 0.43 -0.19 -0.55 8.40 8.12 3iylR1 ALA 487 HA 0.03 0.02 0.34 -0.75 4.34 3.98 3iylR1 ALA 487 HB3 0.02 0.06 -0.01 -0.04 1.41 1.44 3iylR1 THR 488 H 0.01 0.75 -0.28 -0.55 8.28 8.20 3iylR1 THR 488 HA 0.05 0.07 0.45 -0.75 4.39 4.20 3iylR1 THR 488 HB -0.02 -0.11 -0.04 -0.04 4.32 4.11 3iylR1 THR 488 HG23 0.18 -0.01 -0.22 -0.04 1.22 1.13 3iylR1 VAL 489 H -0.05 0.32 -0.13 -0.55 8.24 7.83 3iylR1 VAL 489 HA 0.12 0.03 0.43 -0.75 4.13 3.96 3iylR1 VAL 489 HB -0.06 0.13 0.00 -0.04 2.12 2.16 3iylR1 VAL 489 HG13 0.03 -0.03 0.00 -0.04 0.97 0.93 3iylR1 VAL 489 HG23 -0.53 -0.06 -0.07 -0.04 0.95 0.25 3iylR1 MET 490 H 0.04 0.28 -0.58 -0.55 8.47 7.67 3iylR1 MET 490 HA 0.06 0.10 0.67 -0.75 4.52 4.60 3iylR1 MET 490 HB2 0.04 0.06 0.02 -0.04 2.15 2.24 3iylR1 MET 490 HB3 0.05 0.07 0.07 -0.04 2.03 2.18 3iylR1 MET 490 HG2 0.04 -0.02 -0.05 -0.04 2.63 2.56 3iylR1 MET 490 HG3 0.04 -0.05 -0.01 -0.04 2.56 2.50 3iylR1 MET 490 HE3 0.09 -0.02 -0.06 -0.04 2.10 2.07 3iylR1 ALA 491 H 0.06 0.23 -0.01 -0.55 8.40 8.13 3iylR1 ALA 491 HA 0.05 -0.05 -0.50 -0.75 4.34 3.08 3iylR1 ALA 491 HB3 0.04 -0.03 -0.04 -0.04 1.41 1.34 3iylR1 ASN 492 H 0.07 0.21 -0.09 -0.55 8.53 8.16 3iylR1 ASN 492 HA 0.05 0.08 0.86 -0.75 4.76 4.99 3iylR1 ASN 492 HB2 0.09 0.43 -0.29 -0.04 2.88 3.06 3iylR1 ASN 492 HB3 0.14 -0.15 -0.11 -0.04 2.79 2.63 3iylR1 ASN 492 HD21 0.06 -0.19 0.07 -0.04 7.03 6.93 3iylR1 ASN 492 HD22 0.06 0.20 0.05 -0.04 7.74 8.01 3iylR1 GLN 493 H 0.06 0.40 0.24 -0.55 8.47 8.63 3iylR1 GLN 493 HA 0.04 0.13 0.77 -0.75 4.36 4.55 3iylR1 GLN 493 HB2 0.06 0.05 -0.18 -0.04 2.15 2.04 3iylR1 GLN 493 HB3 0.05 -0.11 -0.24 -0.04 2.02 1.68 3iylR1 GLN 493 HG2 0.10 -0.01 -0.04 -0.04 2.40 2.41 3iylR1 GLN 493 HG3 0.10 0.16 -0.03 -0.04 2.39 2.58 3iylR1 GLN 493 HE21 0.23 0.02 -0.14 -0.04 6.97 7.04 3iylR1 GLN 493 HE22 0.08 -0.04 -0.02 -0.04 7.69 7.67 3iylR1 THR 494 H 0.02 0.04 0.12 -0.55 8.28 7.91 3iylR1 THR 494 HA 0.02 0.27 0.86 -0.75 4.39 4.79 3iylR1 THR 494 HB 0.00 0.07 0.14 -0.04 4.32 4.50 3iylR1 THR 494 HG23 0.00 0.05 -0.05 -0.04 1.22 1.18 3iylR1 SER 495 H 0.01 0.23 0.12 -0.55 8.46 8.28 3iylR1 SER 495 HA 0.02 0.11 0.32 -0.75 4.49 4.18 3iylR1 SER 495 HB2 0.01 -0.09 0.12 -0.04 3.95 3.94 3iylR1 SER 495 HB3 0.01 0.06 0.02 -0.04 3.93 3.98 3iylR1 GLU 496 H 0.01 0.06 -0.22 -0.55 8.60 7.90 3iylR1 GLU 496 HA 0.03 0.09 0.84 -0.75 4.29 4.49 3iylR1 GLU 496 HB2 0.01 0.06 0.09 -0.04 2.09 2.21 3iylR1 GLU 496 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 3iylR1 GLU 496 HG2 -0.01 -0.04 -0.11 -0.04 2.34 2.15 3iylR1 GLU 496 HG3 -0.01 0.04 -0.08 -0.04 2.34 2.25 3iylR1 GLU 497 H 0.02 0.09 -0.22 -0.55 8.60 7.94 3iylR1 GLU 497 HA 0.01 0.54 0.59 -0.75 4.29 4.68 3iylR1 GLU 497 HB2 0.00 0.00 0.17 -0.04 2.09 2.23 3iylR1 GLU 497 HB3 0.03 -0.46 0.23 -0.04 1.99 1.75 3iylR1 GLU 497 HG2 0.03 -0.03 0.17 -0.04 2.34 2.47 3iylR1 GLU 497 HG3 -0.01 0.16 0.02 -0.04 2.34 2.47 3iylR1 VAL 498 H 0.04 -0.07 -0.90 -0.55 8.24 6.76 3iylR1 VAL 498 HA 0.07 0.14 0.71 -0.75 4.13 4.30 3iylR1 VAL 498 HB 0.04 0.14 0.05 -0.04 2.12 2.31 3iylR1 VAL 498 HG13 0.04 0.00 -0.27 -0.04 0.97 0.71 3iylR1 VAL 498 HG23 0.05 -0.00 -0.23 -0.04 0.95 0.73 3iylR1 ALA 499 H 0.05 0.16 0.12 -0.55 8.40 8.18 3iylR1 ALA 499 HA 0.08 0.10 0.43 -0.75 4.34 4.20 3iylR1 ALA 499 HB3 0.06 0.01 0.13 -0.04 1.41 1.56 3iylR1 SER 500 H 0.08 0.16 -0.57 -0.55 8.46 7.57 3iylR1 SER 500 HA 0.11 0.15 0.65 -0.75 4.49 4.64 3iylR1 SER 500 HB2 0.02 -0.10 -0.01 -0.04 3.95 3.82 3iylR1 SER 500 HB3 0.03 0.19 0.03 -0.04 3.93 4.14 3iylR1 ALA 501 H 0.14 0.43 -0.53 -0.55 8.40 7.89 3iylR1 ALA 501 HA 0.19 -0.03 0.30 -0.75 4.34 4.04 3iylR1 ALA 501 HB3 0.10 -0.03 -0.00 -0.04 1.41 1.43 3iylR1 LEU 502 H 0.03 0.01 0.05 -0.55 8.37 7.91 3iylR1 LEU 502 HA -0.14 0.21 0.73 -0.75 4.35 4.40 3iylR1 LEU 502 HB2 -1.01 -0.01 -0.02 -0.04 1.64 0.56 3iylR1 LEU 502 HB3 -0.32 -0.09 0.00 -0.04 1.64 1.20 3iylR1 LEU 502 HG -2.11 0.05 -0.07 -0.04 1.64 -0.54 3iylR1 LEU 502 HD13 -0.30 0.01 -0.21 -0.04 0.93 0.39 3iylR1 LEU 502 HD23 -0.42 0.04 -0.18 -0.04 0.89 0.29 3iylR1 ALA 503 H 0.03 0.24 0.02 -0.55 8.40 8.14 3iylR1 ALA 503 HA -0.04 -0.10 0.30 -0.75 4.34 3.75 3iylR1 ALA 503 HB3 -0.12 0.07 0.15 -0.04 1.41 1.46 3iylR1 ASN 504 H -0.04 0.01 0.09 -0.55 8.53 8.03 3iylR1 ASN 504 HA -0.05 -0.03 0.30 -0.75 4.76 4.22 3iylR1 ASN 504 HB2 -0.04 0.03 -0.08 -0.04 2.88 2.75 3iylR1 ASN 504 HB3 -0.05 0.21 0.31 -0.04 2.79 3.22 3iylR1 ASN 504 HD21 -0.02 0.15 -0.04 -0.04 7.03 7.07 3iylR1 ASN 504 HD22 -0.03 0.03 0.07 -0.04 7.74 7.77 3iylR1 ASP 505 H -0.04 0.00 0.11 -0.55 8.40 7.92 3iylR1 ASP 505 HA -0.02 -0.08 0.90 -0.75 4.63 4.67 3iylR1 ASP 505 HB2 0.06 0.25 0.28 -0.04 2.71 3.26 3iylR1 ASP 505 HB3 -0.03 0.27 -0.02 -0.04 2.70 2.87 3iylR1 ALA 506 H 0.00 0.44 0.22 -0.55 8.40 8.51 3iylR1 ALA 506 HA -0.27 0.06 0.33 -0.75 4.34 3.70 3iylR1 ALA 506 HB3 -0.37 0.00 0.12 -0.04 1.41 1.12 3iylR1 ILE 507 H 0.10 0.10 -0.09 -0.55 8.25 7.81 3iylR1 ILE 507 HA 0.01 0.11 0.34 -0.75 4.18 3.88 3iylR1 ILE 507 HB 0.09 -0.10 0.09 -0.04 1.89 1.94 3iylR1 ILE 507 HG12 0.20 0.10 0.07 -0.04 1.49 1.82 3iylR1 ILE 507 HG13 0.33 -0.16 0.13 -0.04 1.21 1.47 3iylR1 ILE 507 HG23 0.07 0.05 -0.06 -0.04 0.93 0.95 3iylR1 ILE 507 HD13 0.15 0.06 0.11 -0.04 0.88 1.16 3iylR1 VAL 508 H 0.00 0.08 -0.17 -0.55 8.24 7.61 3iylR1 VAL 508 HA 0.01 0.10 0.37 -0.75 4.13 3.85 3iylR1 VAL 508 HB -0.03 -0.18 0.10 -0.04 2.12 1.96 3iylR1 VAL 508 HG13 -0.01 0.01 0.01 -0.04 0.97 0.94 3iylR1 VAL 508 HG23 0.03 0.01 -0.24 -0.04 0.95 0.71 3iylR1 LEU 509 H -0.14 0.60 -0.24 -0.55 8.37 8.04 3iylR1 LEU 509 HA -0.12 0.12 0.72 -0.75 4.35 4.32 3iylR1 LEU 509 HB2 -0.43 0.02 0.06 -0.04 1.64 1.26 3iylR1 LEU 509 HB3 -0.91 0.02 -0.04 -0.04 1.64 0.67 3iylR1 LEU 509 HG -0.16 -0.11 -0.18 -0.04 1.64 1.15 3iylR1 LEU 509 HD13 -0.26 -0.01 -0.19 -0.04 0.93 0.42 3iylR1 LEU 509 HD23 -0.09 0.03 -0.02 -0.04 0.89 0.76 3iylR1 VAL 510 H -0.17 0.87 0.17 -0.55 8.24 8.56 3iylR1 VAL 510 HA 0.08 0.07 0.48 -0.75 4.13 4.01 3iylR1 VAL 510 HB -0.03 0.05 0.00 -0.04 2.12 2.10 3iylR1 VAL 510 HG13 0.08 0.02 0.06 -0.04 0.97 1.09 3iylR1 VAL 510 HG23 -0.16 0.02 -0.00 -0.04 0.95 0.76 3iylR1 SER 511 H 0.01 -0.00 -1.01 -0.55 8.46 6.91 3iylR1 SER 511 HA 0.05 0.15 0.73 -0.75 4.49 4.67 3iylR1 SER 511 HB2 0.03 0.27 -0.01 -0.04 3.95 4.20 3iylR1 SER 511 HB3 0.02 0.06 -0.01 -0.04 3.93 3.96 3iylR1 ASN 512 H 0.04 0.24 -0.08 -0.55 8.53 8.19 3iylR1 ASN 512 HA 0.05 0.04 0.44 -0.75 4.76 4.53 3iylR1 ASN 512 HB2 0.05 0.08 0.29 -0.04 2.88 3.26 3iylR1 ASN 512 HB3 0.09 0.04 0.03 -0.04 2.79 2.91 3iylR1 ASN 512 HD21 0.01 0.00 0.04 -0.04 7.03 7.05 3iylR1 ASN 512 HD22 0.04 0.03 0.06 -0.04 7.74 7.83 3iylR1 HIS 513 H 0.22 0.22 -0.21 -0.55 8.41 8.09 3iylR1 HIS 513 HA 0.11 0.14 0.52 -0.75 4.63 4.66 3iylR1 HIS 513 HB2 0.30 0.22 0.13 -0.04 3.26 3.86 3iylR1 HIS 513 HB3 0.18 -0.05 0.01 -0.04 3.20 3.29 3iylR1 HIS 513 HD2 0.10 -0.01 -0.03 -0.04 6.97 6.99 3iylR1 HIS 513 HE1 -0.06 0.10 -0.48 -0.04 7.75 7.27 3iylR1 LEU 514 H 0.19 0.22 -0.31 -0.55 8.37 7.92 3iylR1 LEU 514 HA 0.17 -0.01 0.28 -0.75 4.35 4.03 3iylR1 LEU 514 HB2 0.08 0.08 -0.07 -0.04 1.64 1.69 3iylR1 LEU 514 HB3 0.22 -0.03 -0.06 -0.04 1.64 1.73 3iylR1 LEU 514 HG 0.16 0.23 0.01 -0.04 1.64 2.00 3iylR1 LEU 514 HD13 0.20 -0.00 -0.03 -0.04 0.93 1.07 3iylR1 LEU 514 HD23 0.20 -0.04 -0.06 -0.04 0.89 0.95 3iylR1 ASN 515 H 0.06 0.37 -0.66 -0.55 8.53 7.75 3iylR1 ASN 515 HA -0.04 0.03 0.31 -0.75 4.76 4.30 3iylR1 ASN 515 HB2 0.03 0.08 0.05 -0.04 2.88 3.00 3iylR1 ASN 515 HB3 0.01 0.01 -0.10 -0.04 2.79 2.67 3iylR1 ASN 515 HD21 -0.02 -0.03 -0.00 -0.04 7.03 6.94 3iylR1 ASN 515 HD22 -0.00 0.00 -0.01 -0.04 7.74 7.69 3iylR1 LYS 516 H 0.02 0.51 -0.32 -0.55 8.42 8.08 3iylR1 LYS 516 HA 0.01 0.07 0.53 -0.75 4.32 4.18 3iylR1 LYS 516 HB2 -0.06 0.05 0.13 -0.04 1.87 1.95 3iylR1 LYS 516 HB3 -0.01 -0.11 0.01 -0.04 1.79 1.64 3iylR1 LYS 516 HG2 0.06 0.35 0.20 -0.04 1.46 2.03 3iylR1 LYS 516 HG3 0.05 -0.03 0.04 -0.04 1.46 1.49 3iylR1 LYS 516 HD2 0.02 -0.09 0.03 -0.04 1.69 1.61 3iylR1 LYS 516 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.59 3iylR1 LYS 516 HE2 0.04 -0.06 0.01 -0.04 2.99 2.93 3iylR1 LYS 516 HE3 0.06 0.10 0.03 -0.04 2.99 3.13 3iylR1 LEU 517 H -0.02 0.48 -0.02 -0.55 8.37 8.26 3iylR1 LEU 517 HA 0.02 -0.05 0.37 -0.75 4.35 3.94 3iylR1 LEU 517 HB2 -0.06 0.02 0.07 -0.04 1.64 1.63 3iylR1 LEU 517 HB3 0.12 0.15 0.08 -0.04 1.64 1.94 3iylR1 LEU 517 HG -0.04 0.00 -0.02 -0.04 1.64 1.55 3iylR1 LEU 517 HD13 0.09 -0.01 -0.25 -0.04 0.93 0.73 3iylR1 LEU 517 HD23 0.00 -0.05 0.07 -0.04 0.89 0.87 3iylR1 ALA 518 H 0.08 0.55 -0.46 -0.55 8.40 8.02 3iylR1 ALA 518 HA 0.27 -0.05 0.58 -0.75 4.34 4.38 3iylR1 ALA 518 HB3 -0.18 0.08 0.04 -0.04 1.41 1.31 3iylR1 ASN 519 H 0.03 0.61 -0.25 -0.55 8.53 8.38 3iylR1 ASN 519 HA 0.02 0.08 0.73 -0.75 4.76 4.83 3iylR1 ASN 519 HB2 0.01 0.13 0.21 -0.04 2.88 3.20 3iylR1 ASN 519 HB3 0.01 -0.08 0.09 -0.04 2.79 2.77 3iylR1 ASN 519 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.95 3iylR1 ASN 519 HD22 0.00 0.04 0.04 -0.04 7.74 7.78 3iylR1 VAL 520 H 0.04 0.33 -0.12 -0.55 8.24 7.94 3iylR1 VAL 520 HA 0.02 0.08 0.63 -0.75 4.13 4.10 3iylR1 VAL 520 HB 0.02 0.06 0.13 -0.04 2.12 2.29 3iylR1 VAL 520 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.84 3iylR1 VAL 520 HG23 0.01 0.05 -0.02 -0.04 0.95 0.95 3iylR1 VAL 521 H 0.07 0.43 -0.12 -0.55 8.24 8.08 3iylR1 VAL 521 HA 0.04 -0.09 0.44 -0.75 4.13 3.77 3iylR1 VAL 521 HB 0.08 -0.06 -0.06 -0.04 2.12 2.04 3iylR1 VAL 521 HG13 0.04 -0.03 0.03 -0.04 0.97 0.98 3iylR1 VAL 521 HG23 0.19 0.11 0.17 -0.04 0.95 1.38 3iylR1 GLY 522 H 0.06 0.46 -0.12 -0.55 8.43 8.28 3iylR1 GLY 522 HA2 0.04 -0.07 0.28 -0.51 4.01 3.75 3iylR1 GLY 522 HA3 0.03 0.11 0.29 -0.51 4.01 3.93 3iylR1 ASP 523 H 0.03 0.21 -0.70 -0.55 8.40 7.39 3iylR1 ASP 523 HA 0.02 0.01 0.52 -0.75 4.63 4.41 3iylR1 ASP 523 HB2 0.02 0.64 0.34 -0.04 2.71 3.66 3iylR1 ASP 523 HB3 0.01 -0.09 0.18 -0.04 2.70 2.76 3iylR1 ALA 524 H 0.02 0.31 0.19 -0.55 8.40 8.37 3iylR1 ALA 524 HA 0.01 -0.00 0.42 -0.75 4.34 4.02 3iylR1 ALA 524 HB3 0.01 -0.02 0.19 -0.04 1.41 1.55 3iylR1 ILE 525 H 0.02 0.11 0.13 -0.55 8.25 7.96 3iylR1 ILE 525 HA 0.02 0.05 0.49 -0.75 4.18 3.98 3iylR1 ILE 525 HB 0.03 0.04 0.14 -0.04 1.89 2.06 3iylR1 ILE 525 HG12 0.02 0.02 -0.01 -0.04 1.49 1.48 3iylR1 ILE 525 HG13 0.02 0.08 0.05 -0.04 1.21 1.31 3iylR1 ILE 525 HG23 0.03 -0.09 -0.11 -0.04 0.93 0.71 3iylR1 ILE 525 HD13 0.01 -0.04 0.01 -0.04 0.88 0.83 3iylR1 PRO 526 HA 0.02 0.33 0.63 -0.51 4.44 4.92 3iylR1 PRO 526 HB2 0.01 -0.10 0.20 -0.04 2.28 2.35 3iylR1 PRO 526 HB3 0.01 0.15 0.10 -0.04 2.02 2.25 3iylR1 PRO 526 HG2 0.02 -0.13 0.07 -0.04 2.03 1.94 3iylR1 PRO 526 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 3iylR1 PRO 526 HD2 0.02 -0.11 0.19 -0.04 3.68 3.73 3iylR1 PRO 526 HD3 0.01 0.28 0.21 -0.04 3.65 4.11 3iylR1 VAL 527 H 0.04 0.55 -0.41 -0.55 8.24 7.87 3iylR1 VAL 527 HA 0.04 -0.06 0.37 -0.75 4.13 3.73 3iylR1 VAL 527 HB 0.06 0.14 -0.04 -0.04 2.12 2.24 3iylR1 VAL 527 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.91 3iylR1 VAL 527 HG23 0.06 0.04 -0.17 -0.04 0.95 0.83 3iylR1 ALA 528 H 0.02 0.12 -1.00 -0.55 8.40 7.00 3iylR1 ALA 528 HA 0.03 0.18 0.81 -0.75 4.34 4.60 3iylR1 ALA 528 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 3iylR1 SER 529 H 0.02 0.33 0.06 -0.55 8.46 8.33 3iylR1 SER 529 HA 0.01 0.15 0.48 -0.75 4.49 4.37 3iylR1 SER 529 HB2 0.00 -0.08 0.10 -0.04 3.95 3.94 3iylR1 SER 529 HB3 0.01 0.18 0.08 -0.04 3.93 4.16 3iylR1 ARG 530 H 0.00 0.19 0.10 -0.55 8.46 8.20 3iylR1 ARG 530 HA 0.01 0.11 0.46 -0.75 4.34 4.16 3iylR1 ARG 530 HB2 -0.01 0.00 0.17 -0.04 1.90 2.03 3iylR1 ARG 530 HB3 -0.02 0.03 0.23 -0.04 1.80 2.00 3iylR1 ARG 530 HG2 0.00 -0.01 0.08 -0.04 1.67 1.71 3iylR1 ARG 530 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 3iylR1 ARG 530 HD2 -0.01 0.00 0.04 -0.04 3.22 3.22 3iylR1 ARG 530 HD3 0.00 0.02 0.02 -0.04 3.22 3.23 3iylR1 THR 531 H -0.00 0.35 -0.78 -0.55 8.28 7.31 3iylR1 THR 531 HA -0.04 0.23 0.66 -0.75 4.39 4.48 3iylR1 THR 531 HB -0.02 0.03 0.12 -0.04 4.32 4.41 3iylR1 THR 531 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 3iylR1 ASP 532 H -0.02 0.13 -0.42 -0.55 8.40 7.54 3iylR1 ASP 532 HA 0.06 -0.04 0.23 -0.75 4.63 4.13 3iylR1 ASP 532 HB2 -0.25 0.05 -0.18 -0.04 2.71 2.28 3iylR1 ASP 532 HB3 -0.26 0.00 0.10 -0.04 2.70 2.50 3iylR1 ASP 533 H 0.03 -0.01 -0.42 -0.55 8.40 7.45 3iylR1 ASP 533 HA 0.02 0.21 0.31 -0.75 4.63 4.41 3iylR1 ASP 533 HB2 0.03 -0.07 0.06 -0.04 2.71 2.69 3iylR1 ASP 533 HB3 0.02 0.18 -0.05 -0.04 2.70 2.82 3iylR1 SER 534 H 0.03 0.22 0.11 -0.55 8.46 8.27 3iylR1 SER 534 HA 0.06 0.14 0.35 -0.75 4.49 4.29 3iylR1 SER 534 HB2 0.02 0.04 -0.06 -0.04 3.95 3.91 3iylR1 SER 534 HB3 0.02 0.10 0.08 -0.04 3.93 4.09 3iylR1 ALA 535 H 0.04 0.09 -0.33 -0.55 8.40 7.65 3iylR1 ALA 535 HA 0.00 0.11 0.50 -0.75 4.34 4.20 3iylR1 ALA 535 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 3iylR1 THR 536 H 0.07 0.14 -0.12 -0.55 8.28 7.81 3iylR1 THR 536 HA 0.05 0.05 0.34 -0.75 4.39 4.08 3iylR1 THR 536 HB 0.11 0.04 -0.00 -0.04 4.32 4.42 3iylR1 THR 536 HG23 0.07 -0.00 0.03 -0.04 1.22 1.28 3iylR1 SER 537 H 0.11 0.11 -1.16 -0.55 8.46 6.97 3iylR1 SER 537 HA 0.34 0.07 0.60 -0.75 4.49 4.74 3iylR1 SER 537 HB2 0.26 0.34 -0.10 -0.04 3.95 4.41 3iylR1 SER 537 HB3 0.13 0.04 0.01 -0.04 3.93 4.07 3iylR1 ALA 538 H 0.03 0.47 -0.00 -0.55 8.40 8.35 3iylR1 ALA 538 HA -0.02 0.07 0.39 -0.75 4.34 4.04 3iylR1 ALA 538 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 3iylR1 ILE 539 H -0.03 0.34 -0.27 -0.55 8.25 7.74 3iylR1 ILE 539 HA -0.06 0.01 0.41 -0.75 4.18 3.78 3iylR1 ILE 539 HB -0.03 0.13 0.05 -0.04 1.89 2.01 3iylR1 ILE 539 HG12 -0.06 -0.10 0.02 -0.04 1.49 1.31 3iylR1 ILE 539 HG13 -0.05 0.04 0.04 -0.04 1.21 1.20 3iylR1 ILE 539 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 3iylR1 ILE 539 HD13 -0.03 0.01 -0.04 -0.04 0.88 0.78 3iylR1 VAL 540 H -0.14 0.36 -0.30 -0.55 8.24 7.61 3iylR1 VAL 540 HA -0.28 -0.02 0.34 -0.75 4.13 3.41 3iylR1 VAL 540 HB -0.74 0.17 0.15 -0.04 2.12 1.66 3iylR1 VAL 540 HG13 -1.69 -0.02 -0.24 -0.04 0.97 -1.02 3iylR1 VAL 540 HG23 -0.39 0.06 0.06 -0.04 0.95 0.64 3iylR1 SER 541 H -0.21 0.47 -0.37 -0.55 8.46 7.81 3iylR1 SER 541 HA -0.21 0.00 0.41 -0.75 4.49 3.93 3iylR1 SER 541 HB2 -0.08 -0.04 0.04 -0.04 3.95 3.83 3iylR1 SER 541 HB3 -0.11 0.03 0.06 -0.04 3.93 3.87 3iylR1 ARG 542 H -0.10 0.34 -0.36 -0.55 8.46 7.79 3iylR1 ARG 542 HA -0.05 0.08 0.51 -0.75 4.34 4.12 3iylR1 ARG 542 HB2 -0.06 0.13 0.19 -0.04 1.90 2.12 3iylR1 ARG 542 HB3 -0.03 -0.07 -0.02 -0.04 1.80 1.63 3iylR1 ARG 542 HG2 -0.05 0.19 0.00 -0.04 1.67 1.77 3iylR1 ARG 542 HG3 -0.04 -0.14 -0.10 -0.04 1.67 1.35 3iylR1 ARG 542 HD2 -0.03 -0.05 -0.04 -0.04 3.22 3.05 3iylR1 ARG 542 HD3 -0.03 0.03 -0.05 -0.04 3.22 3.12 3iylR1 LEU 543 H -0.09 0.54 0.02 -0.55 8.37 8.29 3iylR1 LEU 543 HA -0.02 0.01 0.38 -0.75 4.35 3.96 3iylR1 LEU 543 HB2 -0.12 0.10 0.12 -0.04 1.64 1.70 3iylR1 LEU 543 HB3 -0.05 -0.05 0.03 -0.04 1.64 1.53 3iylR1 LEU 543 HG -0.07 0.13 -0.02 -0.04 1.64 1.64 3iylR1 LEU 543 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.81 3iylR1 LEU 543 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 3iylR1 ALA 544 H -0.11 0.55 -0.27 -0.55 8.40 8.03 3iylR1 ALA 544 HA 0.07 -0.01 0.42 -0.75 4.34 4.07 3iylR1 ALA 544 HB3 -0.07 0.03 0.09 -0.04 1.41 1.41 3iylR1 VAL 545 H -0.03 0.46 0.02 -0.55 8.24 8.14 3iylR1 VAL 545 HA 0.02 -0.01 0.32 -0.75 4.13 3.70 3iylR1 VAL 545 HB -0.02 0.12 0.16 -0.04 2.12 2.34 3iylR1 VAL 545 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.79 3iylR1 VAL 545 HG23 -0.02 -0.00 0.09 -0.04 0.95 0.97 3iylR1 GLN 546 H 0.01 0.35 -0.80 -0.55 8.47 7.49 3iylR1 GLN 546 HA 0.01 0.06 0.68 -0.75 4.36 4.36 3iylR1 GLN 546 HB2 0.00 0.02 0.04 -0.04 2.15 2.17 3iylR1 GLN 546 HB3 0.02 0.02 0.20 -0.04 2.02 2.22 3iylR1 GLN 546 HG2 0.01 -0.01 0.03 -0.04 2.40 2.38 3iylR1 GLN 546 HG3 0.01 -0.07 -0.01 -0.04 2.39 2.27 3iylR1 GLN 546 HE21 0.01 -0.00 -0.12 -0.04 6.97 6.82 3iylR1 GLN 546 HE22 0.00 -0.01 -0.13 -0.04 7.69 7.51 3iylR1 HIS 547 H 0.12 0.87 0.29 -0.55 8.41 9.14 3iylR1 HIS 547 HA -0.01 0.00 0.43 -0.75 4.63 4.30 3iylR1 HIS 547 HB2 -0.01 -0.08 0.16 -0.04 3.26 3.29 3iylR1 HIS 547 HB3 -0.01 0.14 0.23 -0.04 3.20 3.53 3iylR1 HIS 547 HD2 -0.02 -0.02 0.02 -0.04 6.97 6.90 3iylR1 HIS 547 HE1 -0.07 0.12 -0.03 -0.04 7.75 7.73 3iylR1 LYS 548 H 0.10 0.54 -0.49 -0.55 8.42 8.01 3iylR1 LYS 548 HA 0.06 0.10 0.54 -0.75 4.32 4.26 3iylR1 LYS 548 HB2 0.11 0.16 -0.10 -0.04 1.87 2.01 3iylR1 LYS 548 HB3 0.05 0.02 -0.07 -0.04 1.79 1.75 3iylR1 LYS 548 HG2 0.14 -0.01 0.01 -0.04 1.46 1.56 3iylR1 LYS 548 HG3 0.10 -0.05 -0.06 -0.04 1.46 1.41 3iylR1 LYS 548 HD2 0.03 0.00 -0.11 -0.04 1.69 1.57 3iylR1 LYS 548 HD3 0.03 0.01 0.09 -0.04 1.68 1.77 3iylR1 LYS 548 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.95 3iylR1 LYS 548 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 3iylR1 LEU 549 H -0.00 0.40 -0.08 -0.55 8.37 8.15 3iylR1 LEU 549 HA -0.02 0.07 0.69 -0.75 4.35 4.35 3iylR1 LEU 549 HB2 -0.01 -0.04 0.15 -0.04 1.64 1.69 3iylR1 LEU 549 HB3 -0.00 0.02 0.16 -0.04 1.64 1.77 3iylR1 LEU 549 HG -0.01 0.20 0.24 -0.04 1.64 2.02 3iylR1 LEU 549 HD13 -0.02 0.01 -0.34 -0.04 0.93 0.55 3iylR1 LEU 549 HD23 -0.00 -0.02 0.06 -0.04 0.89 0.88 3iylR1 SER 550 H -0.07 0.33 -0.18 -0.55 8.46 8.00 3iylR1 SER 550 HA -0.05 0.07 0.50 -0.75 4.49 4.26 3iylR1 SER 550 HB2 -0.06 -0.05 0.11 -0.04 3.95 3.92 3iylR1 SER 550 HB3 -0.05 0.01 0.09 -0.04 3.93 3.94 3iylR1 GLN 551 H -0.13 0.07 -0.74 -0.55 8.47 7.13 3iylR1 GLN 551 HA -0.11 0.07 0.68 -0.75 4.36 4.25 3iylR1 GLN 551 HB2 -0.31 0.07 0.10 -0.04 2.15 1.97 3iylR1 GLN 551 HB3 -0.10 0.11 0.08 -0.04 2.02 2.08 3iylR1 GLN 551 HG2 -0.05 0.11 0.01 -0.04 2.40 2.43 3iylR1 GLN 551 HG3 -0.05 -0.06 0.01 -0.04 2.39 2.25 3iylR1 GLN 551 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.83 3iylR1 GLN 551 HE22 -0.02 0.11 -0.01 -0.04 7.69 7.74 3iylR1 VAL 552 H -0.05 0.04 -0.22 -0.55 8.24 7.46 3iylR1 VAL 552 HA -0.02 -0.06 0.44 -0.75 4.13 3.74 3iylR1 VAL 552 HB -0.02 0.21 0.24 -0.04 2.12 2.51 3iylR1 VAL 552 HG13 -0.01 -0.05 -0.10 -0.04 0.97 0.77 3iylR1 VAL 552 HG23 -0.01 0.02 0.10 -0.04 0.95 1.02 3iylR1 GLY 553 H -0.01 -0.02 0.12 -0.55 8.43 7.97 3iylR1 GLY 553 HA2 -0.01 -0.13 0.40 -0.51 4.01 3.76 3iylR1 GLY 553 HA3 -0.01 0.05 0.45 -0.51 4.01 3.99 3iylR1 GLN 554 H -0.01 -0.02 0.06 -0.55 8.47 7.96 3iylR1 GLN 554 HA -0.01 -0.06 0.37 -0.75 4.36 3.91 3iylR1 GLN 554 HB2 -0.02 0.02 -0.01 -0.04 2.15 2.10 3iylR1 GLN 554 HB3 -0.02 0.25 0.32 -0.04 2.02 2.52 3iylR1 GLN 554 HG2 -0.01 -0.08 0.02 -0.04 2.40 2.29 3iylR1 GLN 554 HG3 -0.01 -0.06 0.10 -0.04 2.39 2.37 3iylR1 GLN 554 HE21 -0.01 0.01 0.01 -0.04 6.97 6.93 3iylR1 GLN 554 HE22 -0.01 -0.05 0.01 -0.04 7.69 7.61 3iylR1 ALA 555 H -0.01 0.10 0.11 -0.55 8.40 8.06 3iylR1 ALA 555 HA -0.01 -0.00 0.25 -0.75 4.34 3.82 3iylR1 ALA 555 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 3iylR1 SER 556 H -0.02 0.47 -0.39 -0.55 8.46 7.97 3iylR1 SER 556 HA -0.03 0.09 0.29 -0.75 4.49 4.09 3iylR1 SER 556 HB2 -0.01 -0.06 0.10 -0.04 3.95 3.94 3iylR1 SER 556 HB3 -0.01 0.11 0.02 -0.04 3.93 4.01 3iylR1 PRO 557 HA -0.00 0.11 0.33 -0.51 4.44 4.37 3iylR1 PRO 557 HB2 -0.00 -0.00 0.00 -0.04 2.28 2.23 3iylR1 PRO 557 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.98 3iylR1 PRO 557 HG2 -0.01 0.05 -0.10 -0.04 2.03 1.93 3iylR1 PRO 557 HG3 -0.01 -0.02 -0.05 -0.04 2.03 1.92 3iylR1 PRO 557 HD2 -0.02 0.14 -0.02 -0.04 3.68 3.74 3iylR1 PRO 557 HD3 -0.01 -0.09 -0.30 -0.04 3.65 3.20 3iylR1 THR 558 H -0.01 0.08 -0.65 -0.55 8.28 7.15 3iylR1 THR 558 HA 0.00 0.27 1.06 -0.75 4.39 4.97 3iylR1 THR 558 HB 0.03 -0.01 0.04 -0.04 4.32 4.34 3iylR1 THR 558 HG23 0.05 -0.01 -0.21 -0.04 1.22 1.01 3iylR1 PRO 559 HA 0.01 0.11 0.54 -0.51 4.44 4.58 3iylR1 PRO 559 HB2 -0.04 0.06 0.01 -0.04 2.28 2.27 3iylR1 PRO 559 HB3 -0.01 0.00 0.09 -0.04 2.02 2.07 3iylR1 PRO 559 HG2 -0.04 0.00 0.10 -0.04 2.03 2.05 3iylR1 PRO 559 HG3 -0.01 -0.00 0.08 -0.04 2.03 2.05 3iylR1 PRO 559 HD2 -0.01 0.03 0.19 -0.04 3.68 3.85 3iylR1 PRO 559 HD3 -0.01 0.23 0.06 -0.04 3.65 3.89 3iylR1 PRO 560 HA -0.26 -0.03 0.28 -0.51 4.44 3.92 3iylR1 PRO 560 HB2 -0.85 -0.07 -0.14 -0.04 2.28 1.18 3iylR1 PRO 560 HB3 -0.01 0.04 0.04 -0.04 2.02 2.04 3iylR1 PRO 560 HG2 -0.17 0.02 -0.03 -0.04 2.03 1.81 3iylR1 PRO 560 HG3 0.12 0.03 0.02 -0.04 2.03 2.16 3iylR1 PRO 560 HD2 -0.00 0.06 0.19 -0.04 3.68 3.89 3iylR1 PRO 560 HD3 0.09 0.20 0.22 -0.04 3.65 4.11 3iylR1 ASP 561 H -0.49 0.01 0.10 -0.55 8.40 7.47 3iylR1 ASP 561 HA -0.24 0.28 0.58 -0.75 4.63 4.50 3iylR1 ASP 561 HB2 -0.18 0.11 0.13 -0.04 2.71 2.73 3iylR1 ASP 561 HB3 -0.13 -0.39 0.19 -0.04 2.70 2.33 3iylR1 TYR 562 H -0.06 -0.02 0.09 -0.55 8.29 7.75 3iylR1 TYR 562 HA -0.09 -0.03 0.39 -0.75 4.56 4.07 3iylR1 TYR 562 HB2 0.09 0.40 0.56 -0.04 3.06 4.08 3iylR1 TYR 562 HB3 0.22 -0.04 0.03 -0.04 2.98 3.16 3iylR1 TYR 562 HD2 -0.05 -0.06 -0.06 -0.04 7.15 6.93 3iylR1 TYR 562 HE2 -0.04 -0.01 -0.09 -0.04 6.85 6.67 3iylR1 PRO 563 HA 0.25 0.12 0.53 -0.51 4.44 4.83 3iylR1 PRO 563 HB2 0.08 0.03 -0.02 -0.04 2.28 2.32 3iylR1 PRO 563 HB3 0.09 0.07 0.10 -0.04 2.02 2.24 3iylR1 PRO 563 HG2 0.07 0.09 0.04 -0.04 2.03 2.19 3iylR1 PRO 563 HG3 0.12 0.08 0.08 -0.04 2.03 2.27 3iylR1 PRO 563 HD2 0.06 -0.03 -0.45 -0.04 3.68 3.22 3iylR1 PRO 563 HD3 0.21 0.39 0.21 -0.04 3.65 4.43 3iylR1 LEU 564 H 0.07 0.14 -0.27 -0.55 8.37 7.77 3iylR1 LEU 564 HA 0.06 0.16 0.44 -0.75 4.35 4.26 3iylR1 LEU 564 HB2 0.01 0.09 0.04 -0.04 1.64 1.74 3iylR1 LEU 564 HB3 -0.02 -0.09 0.02 -0.04 1.64 1.51 3iylR1 LEU 564 HG 0.01 -0.00 0.04 -0.04 1.64 1.64 3iylR1 LEU 564 HD13 -0.00 0.03 -0.02 -0.04 0.93 0.90 3iylR1 LEU 564 HD23 -0.03 0.00 -0.31 -0.04 0.89 0.51 3iylR1 LEU 565 H 0.06 -0.09 -0.21 -0.55 8.37 7.58 3iylR1 LEU 565 HA -0.04 0.14 0.59 -0.75 4.35 4.29 3iylR1 LEU 565 HB2 -0.01 0.03 0.19 -0.04 1.64 1.80 3iylR1 LEU 565 HB3 -0.17 0.08 0.00 -0.04 1.64 1.52 3iylR1 LEU 565 HG -0.07 -0.16 0.08 -0.04 1.64 1.45 3iylR1 LEU 565 HD13 -0.12 0.04 -0.09 -0.04 0.93 0.71 3iylR1 LEU 565 HD23 -0.14 -0.00 -0.08 -0.04 0.89 0.63 3iylR1 TRP 566 H 0.21 0.84 0.00 -0.55 7.97 8.47 3iylR1 TRP 566 HA 0.01 0.04 0.46 -0.75 4.62 4.38 3iylR1 TRP 566 HB2 0.03 0.12 0.20 -0.04 3.23 3.54 3iylR1 TRP 566 HB3 0.01 -0.01 -0.01 -0.04 3.23 3.18 3iylR1 TRP 566 HD1 0.05 0.02 -0.20 -0.04 7.22 7.04 3iylR1 TRP 566 HE1 -0.09 0.01 -0.05 -0.04 10.20 10.03 3iylR1 TRP 566 HE3 -0.01 -0.05 0.01 -0.04 7.59 7.50 3iylR1 TRP 566 HZ2 -0.08 0.01 -0.04 -0.04 7.44 7.30 3iylR1 TRP 566 HZ3 -0.02 0.01 -0.05 -0.04 7.13 7.03 3iylR1 TRP 566 HH2 -0.04 0.03 -0.02 -0.04 7.19 7.12 3iylR1 ARG 567 H 0.21 0.37 -0.26 -0.55 8.46 8.23 3iylR1 ARG 567 HA 0.13 0.04 0.42 -0.75 4.34 4.17 3iylR1 ARG 567 HB2 0.10 0.06 0.12 -0.04 1.90 2.14 3iylR1 ARG 567 HB3 0.08 0.04 0.12 -0.04 1.80 2.00 3iylR1 ARG 567 HG2 0.05 0.00 -0.21 -0.04 1.67 1.48 3iylR1 ARG 567 HG3 0.06 -0.04 0.05 -0.04 1.67 1.70 3iylR1 ARG 567 HD2 0.04 0.00 -0.02 -0.04 3.22 3.20 3iylR1 ARG 567 HD3 0.04 0.00 0.00 -0.04 3.22 3.23 3iylR1 ARG 568 H 0.06 0.31 -0.38 -0.55 8.46 7.89 3iylR1 ARG 568 HA 0.03 0.09 0.52 -0.75 4.34 4.23 3iylR1 ARG 568 HB2 0.01 0.09 0.14 -0.04 1.90 2.10 3iylR1 ARG 568 HB3 -0.00 -0.00 0.17 -0.04 1.80 1.92 3iylR1 ARG 568 HG2 0.01 -0.06 -0.23 -0.04 1.67 1.36 3iylR1 ARG 568 HG3 0.02 0.01 0.04 -0.04 1.67 1.70 3iylR1 ARG 568 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 3iylR1 ARG 568 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 3iylR1 ALA 569 H 0.02 0.64 -0.10 -0.55 8.40 8.41 3iylR1 ALA 569 HA 0.01 0.02 0.54 -0.75 4.34 4.15 3iylR1 ALA 569 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 3iylR1 LYS 570 H 0.09 0.36 -0.34 -0.55 8.42 7.98 3iylR1 LYS 570 HA 0.10 -0.03 0.49 -0.75 4.32 4.12 3iylR1 LYS 570 HB2 0.14 0.12 0.11 -0.04 1.87 2.21 3iylR1 LYS 570 HB3 0.08 0.13 0.11 -0.04 1.79 2.08 3iylR1 LYS 570 HG2 0.06 0.02 -0.06 -0.04 1.46 1.44 3iylR1 LYS 570 HG3 0.07 -0.01 -0.06 -0.04 1.46 1.42 3iylR1 LYS 570 HD2 0.10 -0.07 0.03 -0.04 1.69 1.71 3iylR1 LYS 570 HD3 0.09 0.00 -0.00 -0.04 1.68 1.73 3iylR1 LYS 570 HE2 0.04 -0.25 0.06 -0.04 2.99 2.79 3iylR1 LYS 570 HE3 0.04 0.11 0.02 -0.04 2.99 3.12 3iylR1 ARG 571 H 0.06 0.41 -0.18 -0.55 8.46 8.19 3iylR1 ARG 571 HA 0.05 0.09 0.53 -0.75 4.34 4.26 3iylR1 ARG 571 HB2 0.04 -0.00 0.10 -0.04 1.90 1.99 3iylR1 ARG 571 HB3 0.04 0.05 0.12 -0.04 1.80 1.97 3iylR1 ARG 571 HG2 0.04 0.22 0.16 -0.04 1.67 2.05 3iylR1 ARG 571 HG3 0.04 -0.01 -0.27 -0.04 1.67 1.38 3iylR1 ARG 571 HD2 0.03 -0.00 0.03 -0.04 3.22 3.24 3iylR1 ARG 571 HD3 0.03 -0.02 0.01 -0.04 3.22 3.19 3iylR1 ALA 572 H 0.05 0.20 -0.41 -0.55 8.40 7.69 3iylR1 ALA 572 HA 0.05 0.13 0.50 -0.75 4.34 4.27 3iylR1 ALA 572 HB3 0.03 0.02 0.15 -0.04 1.41 1.57 3iylR1 ALA 573 H 0.05 0.64 -0.01 -0.55 8.40 8.53 3iylR1 ALA 573 HA 0.07 0.01 0.38 -0.75 4.34 4.05 3iylR1 ALA 573 HB3 0.05 -0.00 0.02 -0.04 1.41 1.44 3iylR1 SER 574 H 0.07 0.34 -0.39 -0.55 8.46 7.94 3iylR1 SER 574 HA 0.08 0.08 0.50 -0.75 4.49 4.40 3iylR1 SER 574 HB2 0.06 0.09 0.17 -0.04 3.95 4.23 3iylR1 SER 574 HB3 0.05 -0.07 0.22 -0.04 3.93 4.09 3iylR1 MET 575 H 0.07 0.77 -0.13 -0.55 8.47 8.63 3iylR1 MET 575 HA 0.03 -0.01 0.37 -0.75 4.52 4.16 3iylR1 MET 575 HB2 0.04 0.02 0.16 -0.04 2.15 2.34 3iylR1 MET 575 HB3 0.07 0.06 0.15 -0.04 2.03 2.27 3iylR1 MET 575 HG2 0.04 0.01 -0.14 -0.04 2.63 2.50 3iylR1 MET 575 HG3 0.02 -0.05 0.09 -0.04 2.56 2.59 3iylR1 MET 575 HE3 0.02 -0.01 0.02 -0.04 2.10 2.09 3iylR1 PHE 576 H 0.20 0.25 -0.65 -0.55 8.34 7.59 3iylR1 PHE 576 HA 0.02 0.08 0.32 -0.75 4.62 4.28 3iylR1 PHE 576 HB2 0.01 -0.03 0.04 -0.04 3.15 3.14 3iylR1 PHE 576 HB3 0.01 0.09 0.15 -0.04 3.06 3.28 3iylR1 PHE 576 HD2 0.01 -0.00 -0.08 -0.04 7.28 7.17 3iylR1 PHE 576 HE2 0.01 0.04 -0.13 -0.04 7.38 7.26 3iylR1 PHE 576 HZ 0.00 0.02 -0.09 -0.04 7.32 7.21 3iylR1 VAL 577 H 0.25 0.41 0.04 -0.55 8.24 8.40 3iylR1 VAL 577 HA -0.03 -0.02 0.38 -0.75 4.13 3.71 3iylR1 VAL 577 HB 0.07 0.09 0.12 -0.04 2.12 2.36 3iylR1 VAL 577 HG13 0.02 0.02 -0.11 -0.04 0.97 0.87 3iylR1 VAL 577 HG23 0.16 -0.02 0.05 -0.04 0.95 1.10 3iylR1 SER 578 H -0.01 0.40 -0.57 -0.55 8.46 7.74 3iylR1 SER 578 HA -0.03 -0.02 0.36 -0.75 4.49 4.04 3iylR1 SER 578 HB2 0.00 0.03 0.05 -0.04 3.95 4.00 3iylR1 SER 578 HB3 -0.01 0.08 0.14 -0.04 3.93 4.09 3iylR1 ASN 579 H -0.08 0.48 -0.03 -0.55 8.53 8.36 3iylR1 ASN 579 HA -0.09 0.20 0.93 -0.75 4.76 5.04 3iylR1 ASN 579 HB2 -0.03 0.02 -0.02 -0.04 2.88 2.81 3iylR1 ASN 579 HB3 -0.04 0.01 0.20 -0.04 2.79 2.93 3iylR1 ASN 579 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.93 3iylR1 ASN 579 HD22 -0.04 0.15 0.07 -0.04 7.74 7.88 3iylR1 PRO 580 HA -0.91 0.04 0.26 -0.51 4.44 3.32 3iylR1 PRO 580 HB2 -0.16 -0.01 -0.13 -0.04 2.28 1.93 3iylR1 PRO 580 HB3 -0.40 -0.01 -0.23 -0.04 2.02 1.34 3iylR1 PRO 580 HG2 -0.14 -0.00 0.01 -0.04 2.03 1.85 3iylR1 PRO 580 HG3 -0.32 0.12 -0.01 -0.04 2.03 1.78 3iylR1 PRO 580 HD2 -0.12 -0.03 0.09 -0.04 3.68 3.57 3iylR1 PRO 580 HD3 -0.16 0.51 -0.17 -0.04 3.65 3.79 3iylR1 SER 581 H -0.09 0.08 -0.42 -0.55 8.46 7.49 3iylR1 SER 581 HA 0.00 0.07 0.30 -0.75 4.49 4.11 3iylR1 SER 581 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 3iylR1 SER 581 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.89 3iylR1 LEU 582 H -0.02 0.27 -0.04 -0.55 8.37 8.03 3iylR1 LEU 582 HA 0.02 -0.06 0.33 -0.75 4.35 3.90 3iylR1 LEU 582 HB2 0.01 0.23 0.05 -0.04 1.64 1.88 3iylR1 LEU 582 HB3 0.04 -0.05 -0.08 -0.04 1.64 1.51 3iylR1 LEU 582 HG -0.00 0.04 0.11 -0.04 1.64 1.75 3iylR1 LEU 582 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 3iylR1 LEU 582 HD23 0.02 -0.02 0.04 -0.04 0.89 0.88 3iylR1 ALA 583 H 0.08 0.34 -0.40 -0.55 8.40 7.88 3iylR1 ALA 583 HA 0.09 -0.03 0.24 -0.75 4.34 3.88 3iylR1 ALA 583 HB3 0.21 0.02 0.07 -0.04 1.41 1.67 3iylR1 LEU 584 H 0.06 0.19 -0.81 -0.55 8.37 7.26 3iylR1 LEU 584 HA 0.06 0.11 1.07 -0.75 4.35 4.84 3iylR1 LEU 584 HB2 0.05 -0.05 -0.08 -0.04 1.64 1.52 3iylR1 LEU 584 HB3 0.06 -0.06 0.08 -0.04 1.64 1.68 3iylR1 LEU 584 HG 0.06 0.22 -0.02 -0.04 1.64 1.85 3iylR1 LEU 584 HD13 0.05 -0.04 -0.09 -0.04 0.93 0.81 3iylR1 LEU 584 HD23 0.07 0.09 -0.18 -0.04 0.89 0.82 3iylR1 GLN 585 H 0.05 0.56 0.15 -0.55 8.47 8.67 3iylR1 GLN 585 HA 0.04 0.23 0.48 -0.75 4.36 4.35 3iylR1 GLN 585 HB2 0.03 0.05 0.03 -0.04 2.15 2.22 3iylR1 GLN 585 HB3 0.03 -0.05 -0.22 -0.04 2.02 1.74 3iylR1 GLN 585 HG2 0.03 0.07 -0.40 -0.04 2.40 2.07 3iylR1 GLN 585 HG3 0.04 -0.07 -0.14 -0.04 2.39 2.17 3iylR1 GLN 585 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.93 3iylR1 GLN 585 HE22 0.02 -0.05 -0.08 -0.04 7.69 7.54 3iylR1 VAL 586 H 0.03 0.63 0.21 -0.55 8.24 8.56 3iylR1 VAL 586 HA 0.03 0.06 0.37 -0.75 4.13 3.83 3iylR1 VAL 586 HB 0.02 -0.12 0.06 -0.04 2.12 2.04 3iylR1 VAL 586 HG13 0.02 0.00 -0.08 -0.04 0.97 0.87 3iylR1 VAL 586 HG23 0.03 0.21 -0.28 -0.04 0.95 0.87 3iylR1 GLY 587 H 0.02 0.10 0.20 -0.55 8.43 8.20 3iylR1 GLY 587 HA2 0.02 -0.03 0.23 -0.51 4.01 3.72 3iylR1 GLY 587 HA3 0.02 0.15 0.76 -0.51 4.01 4.43 3iylR1 ILE 588 H 0.03 0.14 0.07 -0.55 8.25 7.94 3iylR1 ILE 588 HA 0.03 0.25 0.97 -0.75 4.18 4.68 3iylR1 ILE 588 HB 0.04 0.12 0.01 -0.04 1.89 2.02 3iylR1 ILE 588 HG12 0.03 0.03 -0.31 -0.04 1.49 1.19 3iylR1 ILE 588 HG13 0.03 -0.04 -0.09 -0.04 1.21 1.07 3iylR1 ILE 588 HG23 0.05 -0.05 -0.26 -0.04 0.93 0.63 3iylR1 ILE 588 HD13 0.02 0.02 0.02 -0.04 0.88 0.91 3iylR1 PRO 589 HA 0.02 -0.01 0.30 -0.51 4.44 4.24 3iylR1 PRO 589 HB2 0.02 0.00 -0.03 -0.04 2.28 2.23 3iylR1 PRO 589 HB3 0.02 0.04 0.07 -0.04 2.02 2.12 3iylR1 PRO 589 HG2 0.03 0.01 0.08 -0.04 2.03 2.10 3iylR1 PRO 589 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 3iylR1 PRO 589 HD2 0.03 0.11 0.20 -0.04 3.68 3.98 3iylR1 PRO 589 HD3 0.02 0.22 0.16 -0.04 3.65 4.01 3iylR1 VAL 590 H 0.02 0.15 0.11 -0.55 8.24 7.96 3iylR1 VAL 590 HA 0.01 -0.00 0.39 -0.75 4.13 3.77 3iylR1 VAL 590 HB 0.02 0.07 0.40 -0.04 2.12 2.58 3iylR1 VAL 590 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.83 3iylR1 VAL 590 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.68 3iylR1 LEU 591 H 0.03 0.37 0.22 -0.55 8.37 8.44 3iylR1 LEU 591 HA 0.03 -0.10 0.27 -0.75 4.35 3.79 3iylR1 LEU 591 HB2 0.06 0.08 -0.12 -0.04 1.64 1.63 3iylR1 LEU 591 HB3 0.09 0.05 -0.18 -0.04 1.64 1.56 3iylR1 LEU 591 HG 0.09 -0.00 0.06 -0.04 1.64 1.75 3iylR1 LEU 591 HD13 0.17 0.00 -0.16 -0.04 0.93 0.90 3iylR1 LEU 591 HD23 0.11 -0.02 -0.02 -0.04 0.89 0.92 3iylR1 THR 592 H 0.03 0.22 -0.56 -0.55 8.28 7.43 3iylR1 THR 592 HA 0.04 0.24 0.64 -0.75 4.39 4.55 3iylR1 THR 592 HB 0.03 0.02 0.09 -0.04 4.32 4.43 3iylR1 THR 592 HG23 0.05 0.04 -0.10 -0.04 1.22 1.16 3iylR1 GLN 593 H 0.01 0.62 -0.08 -0.55 8.47 8.48 3iylR1 GLN 593 HA 0.01 0.09 0.65 -0.75 4.36 4.36 3iylR1 GLN 593 HB2 0.00 -0.07 0.08 -0.04 2.15 2.12 3iylR1 GLN 593 HB3 0.00 -0.09 0.07 -0.04 2.02 1.96 3iylR1 GLN 593 HG2 0.01 0.04 0.03 -0.04 2.40 2.44 3iylR1 GLN 593 HG3 0.01 0.05 0.07 -0.04 2.39 2.48 3iylR1 GLN 593 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 3iylR1 GLN 593 HE22 0.01 0.05 0.01 -0.04 7.69 7.72 3iylR1 SER 594 H 0.01 0.11 0.13 -0.55 8.46 8.16 3iylR1 SER 594 HA 0.01 0.19 0.27 -0.75 4.49 4.20 3iylR1 SER 594 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 3iylR1 SER 594 HB3 0.01 0.07 0.13 -0.04 3.93 4.10 3iylR1 GLY 595 H -0.00 -0.04 -0.30 -0.55 8.43 7.54 3iylR1 GLY 595 HA2 -0.01 0.04 0.33 -0.51 4.01 3.86 3iylR1 GLY 595 HA3 -0.02 -0.08 0.27 -0.51 4.01 3.68 3iylR1 MET 596 H -0.02 0.04 -0.07 -0.55 8.47 7.86 3iylR1 MET 596 HA -0.05 -0.18 0.30 -0.75 4.52 3.84 3iylR1 MET 596 HB2 -0.02 0.33 -0.06 -0.04 2.15 2.35 3iylR1 MET 596 HB3 -0.05 -0.00 -0.01 -0.04 2.03 1.92 3iylR1 MET 596 HG2 -0.02 -0.00 -0.18 -0.04 2.63 2.39 3iylR1 MET 596 HG3 -0.04 -0.10 0.02 -0.04 2.56 2.39 3iylR1 MET 596 HE3 -0.01 0.05 -0.06 -0.04 2.10 2.04 3iylR1 LEU 597 H -0.12 -0.07 0.14 -0.55 8.37 7.78 3iylR1 LEU 597 HA -0.22 -0.05 0.39 -0.75 4.35 3.72 3iylR1 LEU 597 HB2 -0.04 0.49 0.31 -0.04 1.64 2.37 3iylR1 LEU 597 HB3 -0.06 -0.00 0.01 -0.04 1.64 1.55 3iylR1 LEU 597 HG -0.12 -0.16 -0.19 -0.04 1.64 1.13 3iylR1 LEU 597 HD13 0.05 0.06 -0.04 -0.04 0.93 0.96 3iylR1 LEU 597 HD23 -0.36 -0.02 -0.00 -0.04 0.89 0.47 3iylR1 SER 598 H -0.03 0.87 0.04 -0.55 8.46 8.79 3iylR1 SER 598 HA -0.02 -0.12 0.42 -0.75 4.49 4.02 3iylR1 SER 598 HB2 -0.01 0.16 0.16 -0.04 3.95 4.22 3iylR1 SER 598 HB3 -0.02 0.19 0.08 -0.04 3.93 4.13 3iylR1 ALA 599 H -0.05 0.34 -0.52 -0.55 8.40 7.63 3iylR1 ALA 599 HA -0.03 0.13 0.39 -0.75 4.34 4.08 3iylR1 ALA 599 HB3 -0.04 -0.04 -0.19 -0.04 1.41 1.09 3iylR1 LEU 600 H -0.09 -0.17 -0.07 -0.55 8.37 7.49 3iylR1 LEU 600 HA -0.08 0.02 0.33 -0.75 4.35 3.87 3iylR1 LEU 600 HB2 -0.17 -0.01 0.14 -0.04 1.64 1.56 3iylR1 LEU 600 HB3 -0.22 -0.06 0.24 -0.04 1.64 1.56 3iylR1 LEU 600 HG -0.17 0.09 -0.42 -0.04 1.64 1.10 3iylR1 LEU 600 HD13 -0.11 -0.01 -0.00 -0.04 0.93 0.77 3iylR1 LEU 600 HD23 -0.68 0.04 -0.00 -0.04 0.89 0.20 3iylR1 THR 601 H -0.13 0.47 -0.06 -0.55 8.28 8.02 3iylR1 THR 601 HA -0.07 -0.03 0.27 -0.75 4.39 3.81 3iylR1 THR 601 HB -0.05 -0.01 -0.08 -0.04 4.32 4.15 3iylR1 THR 601 HG23 -0.09 0.03 0.03 -0.04 1.22 1.14 3iylR1 SER 602 H -0.04 0.35 -0.16 -0.55 8.46 8.06 3iylR1 SER 602 HA -0.02 -0.05 0.33 -0.75 4.49 3.99 3iylR1 SER 602 HB2 -0.02 -0.06 0.15 -0.04 3.95 3.98 3iylR1 SER 602 HB3 -0.02 0.05 0.19 -0.04 3.93 4.10 3iylR1 GLY 603 H -0.03 0.63 -0.59 -0.55 8.43 7.89 3iylR1 GLY 603 HA2 -0.01 0.06 0.74 -0.51 4.01 4.29 3iylR1 GLY 603 HA3 -0.01 -0.01 0.36 -0.51 4.01 3.83 3iylR1 VAL 604 H -0.03 0.43 0.17 -0.55 8.24 8.26 3iylR1 VAL 604 HA -0.00 -0.11 0.28 -0.75 4.13 3.54 3iylR1 VAL 604 HB -0.02 0.14 0.07 -0.04 2.12 2.26 3iylR1 VAL 604 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.83 3iylR1 VAL 604 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 3iylR1 GLY 605 H -0.02 0.67 -0.62 -0.55 8.43 7.92 3iylR1 GLY 605 HA2 -0.01 -0.00 0.32 -0.51 4.01 3.81 3iylR1 GLY 605 HA3 -0.01 0.03 0.20 -0.51 4.01 3.71 3iylR1 THR 606 H -0.01 0.37 0.03 -0.55 8.28 8.13 3iylR1 THR 606 HA -0.00 -0.00 0.31 -0.75 4.39 3.94 3iylR1 THR 606 HB -0.00 -0.03 0.09 -0.04 4.32 4.34 3iylR1 THR 606 HG23 -0.01 0.08 0.18 -0.04 1.22 1.44 3iylR1 ALA 607 H -0.00 0.62 -0.58 -0.55 8.40 7.89 3iylR1 ALA 607 HA 0.01 -0.00 0.26 -0.75 4.34 3.85 3iylR1 ALA 607 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.32 3iylR1 LEU 608 H 0.00 0.69 -0.07 -0.55 8.37 8.44 3iylR1 LEU 608 HA 0.00 -0.01 0.52 -0.75 4.35 4.11 3iylR1 LEU 608 HB2 0.00 0.10 0.08 -0.04 1.64 1.79 3iylR1 LEU 608 HB3 0.00 -0.06 0.05 -0.04 1.64 1.59 3iylR1 LEU 608 HG 0.00 0.41 0.13 -0.04 1.64 2.14 3iylR1 LEU 608 HD13 0.00 -0.04 -0.13 -0.04 0.93 0.73 3iylR1 LEU 608 HD23 0.01 -0.05 -0.03 -0.04 0.89 0.78 3iylR1 ARG 609 H -0.00 0.36 -0.26 -0.55 8.46 8.01 3iylR1 ARG 609 HA -0.00 0.07 0.57 -0.75 4.34 4.23 3iylR1 ARG 609 HB2 -0.00 0.04 0.12 -0.04 1.90 2.02 3iylR1 ARG 609 HB3 -0.00 -0.04 0.23 -0.04 1.80 1.95 3iylR1 ARG 609 HG2 -0.00 -0.02 0.02 -0.04 1.67 1.62 3iylR1 ARG 609 HG3 -0.00 -0.01 -0.07 -0.04 1.67 1.54 3iylR1 ARG 609 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.16 3iylR1 ARG 609 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 3iylR1 THR 610 H 0.00 0.04 -0.62 -0.55 8.28 7.15 3iylR1 THR 610 HA -0.00 0.01 0.38 -0.75 4.39 4.03 3iylR1 THR 610 HB 0.00 -0.09 0.01 -0.04 4.32 4.20 3iylR1 THR 610 HG23 -0.00 0.10 0.17 -0.04 1.22 1.45 3iylR1 GLY 611 H 0.00 0.15 0.10 -0.55 8.43 8.13 3iylR1 GLY 611 HA2 0.00 0.03 0.33 -0.51 4.01 3.86 3iylR1 GLY 611 HA3 0.00 0.05 0.30 -0.51 4.01 3.86 3iylR1 SER 612 H 0.00 0.04 -0.88 -0.55 8.46 7.08 3iylR1 SER 612 HA 0.00 0.04 0.29 -0.75 4.49 4.06 3iylR1 SER 612 HB2 0.00 0.26 -0.04 -0.04 3.95 4.14 3iylR1 SER 612 HB3 0.01 -0.33 0.25 -0.04 3.93 3.81 3iylR1 LEU 613 H 0.01 -0.05 0.14 -0.55 8.37 7.93 3iylR1 LEU 613 HA 0.01 0.15 0.30 -0.75 4.35 4.06 3iylR1 LEU 613 HB2 0.01 0.09 -0.13 -0.04 1.64 1.57 3iylR1 LEU 613 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.54 3iylR1 LEU 613 HG 0.02 0.01 0.10 -0.04 1.64 1.72 3iylR1 LEU 613 HD13 -0.01 0.03 0.06 -0.04 0.93 0.97 3iylR1 LEU 613 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.84 3iylR1 GLY 614 H 0.01 0.13 0.13 -0.55 8.43 8.15 3iylR1 GLY 614 HA2 0.02 0.11 0.51 -0.51 4.01 4.14 3iylR1 GLY 614 HA3 0.02 0.09 0.37 -0.51 4.01 3.97 3iylR1 LYS 615 H 0.01 0.36 -0.57 -0.55 8.42 7.66 3iylR1 LYS 615 HA 0.01 0.13 0.55 -0.75 4.32 4.25 3iylR1 LYS 615 HB2 0.01 0.14 0.07 -0.04 1.87 2.04 3iylR1 LYS 615 HB3 0.01 0.04 0.02 -0.04 1.79 1.81 3iylR1 LYS 615 HG2 0.01 -0.06 -0.01 -0.04 1.46 1.35 3iylR1 LYS 615 HG3 0.01 -0.02 0.10 -0.04 1.46 1.50 3iylR1 LYS 615 HD2 0.01 0.09 0.00 -0.04 1.69 1.75 3iylR1 LYS 615 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 3iylR1 LYS 615 HE2 0.01 -0.13 -0.09 -0.04 2.99 2.74 3iylR1 LYS 615 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 3iylR1 GLY 616 H 0.01 0.10 -0.25 -0.55 8.43 7.75 3iylR1 GLY 616 HA2 0.01 0.19 0.39 -0.51 4.01 4.10 3iylR1 GLY 616 HA3 0.01 -0.06 0.23 -0.51 4.01 3.69 3iylR1 VAL 617 H 0.01 0.36 -0.78 -0.55 8.24 7.28 3iylR1 VAL 617 HA 0.00 0.10 0.46 -0.75 4.13 3.94 3iylR1 VAL 617 HB 0.00 0.09 0.14 -0.04 2.12 2.31 3iylR1 VAL 617 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.81 3iylR1 VAL 617 HG23 -0.00 0.03 0.12 -0.04 0.95 1.06 3iylR1 THR 618 H 0.00 0.35 -0.43 -0.55 8.28 7.66 3iylR1 THR 618 HA -0.00 -0.03 0.48 -0.75 4.39 4.09 3iylR1 THR 618 HB 0.00 0.06 0.11 -0.04 4.32 4.45 3iylR1 THR 618 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.12 3iylR1 ASP 619 H -0.00 0.14 0.27 -0.55 8.40 8.27 3iylR1 ASP 619 HA -0.00 -0.06 0.45 -0.75 4.63 4.26 3iylR1 ASP 619 HB2 0.00 0.30 -0.04 -0.04 2.71 2.94 3iylR1 ASP 619 HB3 0.00 -0.09 0.26 -0.04 2.70 2.83 3iylR1 ALA 620 H 0.00 0.46 -0.39 -0.55 8.40 7.92 3iylR1 ALA 620 HA 0.00 0.09 0.49 -0.75 4.34 4.17 3iylR1 ALA 620 HB3 0.00 0.13 0.08 -0.04 1.41 1.58 3iylR1 SER 621 H 0.00 -0.08 -0.58 -0.55 8.46 7.25 3iylR1 SER 621 HA 0.00 0.26 0.74 -0.75 4.49 4.74 3iylR1 SER 621 HB2 -0.00 0.08 0.08 -0.04 3.95 4.07 3iylR1 SER 621 HB3 -0.00 -0.09 0.15 -0.04 3.93 3.94 3iylR1 GLU 622 H 0.00 0.12 0.06 -0.55 8.60 8.24 3iylR1 GLU 622 HA 0.00 0.08 0.47 -0.75 4.29 4.09 3iylR1 GLU 622 HB2 0.00 0.07 0.12 -0.04 2.09 2.24 3iylR1 GLU 622 HB3 0.00 0.06 0.07 -0.04 1.99 2.08 3iylR1 GLU 622 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 3iylR1 GLU 622 HG3 0.00 -0.10 0.09 -0.04 2.34 2.30 3iylR1 LYS 623 H 0.00 0.30 -0.19 -0.55 8.42 7.98 3iylR1 LYS 623 HA 0.00 0.07 0.41 -0.75 4.32 4.05 3iylR1 LYS 623 HB2 0.01 0.34 0.24 -0.04 1.87 2.41 3iylR1 LYS 623 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 3iylR1 LYS 623 HG2 0.01 -0.03 -0.00 -0.04 1.46 1.40 3iylR1 LYS 623 HG3 0.01 -0.00 0.06 -0.04 1.46 1.48 3iylR1 LYS 623 HD2 0.01 -0.03 0.00 -0.04 1.69 1.62 3iylR1 LYS 623 HD3 0.01 -0.03 0.01 -0.04 1.68 1.64 3iylR1 LYS 623 HE2 0.01 0.01 -0.08 -0.04 2.99 2.88 3iylR1 LYS 623 HE3 0.01 -0.05 0.05 -0.04 2.99 2.95 3iylR1 LEU 624 H 0.00 0.15 -0.66 -0.55 8.37 7.32 3iylR1 LEU 624 HA 0.01 0.10 0.42 -0.75 4.35 4.12 3iylR1 LEU 624 HB2 0.00 0.41 0.24 -0.04 1.64 2.25 3iylR1 LEU 624 HB3 0.00 0.06 0.22 -0.04 1.64 1.89 3iylR1 LEU 624 HG 0.00 0.01 0.12 -0.04 1.64 1.74 3iylR1 LEU 624 HD13 0.00 0.01 0.06 -0.04 0.93 0.96 3iylR1 LEU 624 HD23 0.00 -0.04 -0.07 -0.04 0.89 0.74 3iylR1 ARG 625 H 0.00 0.66 0.02 -0.55 8.46 8.60 3iylR1 ARG 625 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 3iylR1 ARG 625 HB2 0.00 0.05 0.14 -0.04 1.90 2.05 3iylR1 ARG 625 HB3 0.00 0.03 0.13 -0.04 1.80 1.92 3iylR1 ARG 625 HG2 0.00 -0.03 0.10 -0.04 1.67 1.70 3iylR1 ARG 625 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 3iylR1 ARG 625 HD2 0.00 -0.02 -0.16 -0.04 3.22 3.00 3iylR1 ARG 625 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 3iylR1 ALA 626 H 0.00 0.38 -0.65 -0.55 8.40 7.59 3iylR1 ALA 626 HA 0.00 0.03 0.58 -0.75 4.34 4.21 3iylR1 ALA 626 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 3iylR1 ARG 627 H 0.01 0.47 -0.05 -0.55 8.46 8.33 3iylR1 ARG 627 HA 0.01 0.03 0.56 -0.75 4.34 4.18 3iylR1 ARG 627 HB2 0.01 0.18 0.24 -0.04 1.90 2.29 3iylR1 ARG 627 HB3 0.01 -0.06 -0.13 -0.04 1.80 1.59 3iylR1 ARG 627 HG2 0.01 -0.08 0.06 -0.04 1.67 1.62 3iylR1 ARG 627 HG3 0.01 0.19 0.10 -0.04 1.67 1.93 3iylR1 ARG 627 HD2 0.01 0.19 0.09 -0.04 3.22 3.47 3iylR1 ARG 627 HD3 0.01 -0.11 0.07 -0.04 3.22 3.15 3iylR1 GLN 628 H 0.01 0.53 -0.09 -0.55 8.47 8.37 3iylR1 GLN 628 HA 0.01 0.08 0.51 -0.75 4.36 4.20 3iylR1 GLN 628 HB2 0.01 0.09 0.10 -0.04 2.15 2.30 3iylR1 GLN 628 HB3 0.01 -0.02 -0.03 -0.04 2.02 1.93 3iylR1 GLN 628 HG2 0.01 -0.02 -0.05 -0.04 2.40 2.31 3iylR1 GLN 628 HG3 0.01 -0.00 -0.00 -0.04 2.39 2.35 3iylR1 GLN 628 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 3iylR1 GLN 628 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 3iylR1 SER 629 H 0.00 0.26 -0.50 -0.55 8.46 7.68 3iylR1 SER 629 HA 0.00 0.00 0.40 -0.75 4.49 4.14 3iylR1 SER 629 HB2 0.00 0.04 0.17 -0.04 3.95 4.12 3iylR1 SER 629 HB3 0.00 0.25 0.25 -0.04 3.93 4.39 3iylR1 LEU 630 H 0.00 0.33 -0.31 -0.55 8.37 7.85 3iylR1 LEU 630 HA -0.01 0.05 0.58 -0.75 4.35 4.21 3iylR1 LEU 630 HB2 0.00 0.11 0.23 -0.04 1.64 1.93 3iylR1 LEU 630 HB3 -0.01 -0.03 0.07 -0.04 1.64 1.63 3iylR1 LEU 630 HG -0.00 0.23 0.11 -0.04 1.64 1.93 3iylR1 LEU 630 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 3iylR1 LEU 630 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.82 3iylR1 THR 631 H 0.01 0.55 0.01 -0.55 8.28 8.30 3iylR1 THR 631 HA 0.01 0.01 0.45 -0.75 4.39 4.11 3iylR1 THR 631 HB 0.03 -0.19 0.22 -0.04 4.32 4.34 3iylR1 THR 631 HG23 0.02 0.09 0.17 -0.04 1.22 1.46 3iylR1 VAL 632 H 0.01 0.44 -0.41 -0.55 8.24 7.73 3iylR1 VAL 632 HA 0.02 0.05 0.52 -0.75 4.13 3.97 3iylR1 VAL 632 HB 0.01 0.16 0.15 -0.04 2.12 2.39 3iylR1 VAL 632 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.75 3iylR1 VAL 632 HG23 0.01 -0.00 0.03 -0.04 0.95 0.95 3iylR1 ALA 633 H -0.01 0.36 -0.18 -0.55 8.40 8.02 3iylR1 ALA 633 HA -0.00 0.05 0.61 -0.75 4.34 4.24 3iylR1 ALA 633 HB3 -0.02 0.03 0.15 -0.04 1.41 1.54 3iylR1 LYS 634 H -0.03 0.64 0.00 -0.55 8.42 8.48 3iylR1 LYS 634 HA -0.10 0.03 0.52 -0.75 4.32 4.02 3iylR1 LYS 634 HB2 -0.09 -0.00 0.08 -0.04 1.87 1.82 3iylR1 LYS 634 HB3 -0.07 0.04 0.13 -0.04 1.79 1.85 3iylR1 LYS 634 HG2 -0.52 0.02 -0.21 -0.04 1.46 0.71 3iylR1 LYS 634 HG3 -0.36 -0.07 0.05 -0.04 1.46 1.05 3iylR1 LYS 634 HD2 0.01 -0.05 -0.09 -0.04 1.69 1.52 3iylR1 LYS 634 HD3 -0.01 0.18 -0.06 -0.04 1.68 1.75 3iylR1 LYS 634 HE2 -0.06 -0.05 0.01 -0.04 2.99 2.85 3iylR1 LYS 634 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.85 3iylR1 GLN 635 H -0.02 0.45 -0.30 -0.55 8.47 8.05 3iylR1 GLN 635 HA 0.12 0.07 0.44 -0.75 4.36 4.23 3iylR1 GLN 635 HB2 0.08 0.11 0.20 -0.04 2.15 2.49 3iylR1 GLN 635 HB3 0.04 0.11 0.18 -0.04 2.02 2.31 3iylR1 GLN 635 HG2 0.06 -0.05 0.03 -0.04 2.40 2.40 3iylR1 GLN 635 HG3 0.06 -0.02 -0.19 -0.04 2.39 2.20 3iylR1 GLN 635 HE21 0.10 0.06 -0.02 -0.04 6.97 7.06 3iylR1 GLN 635 HE22 0.07 -0.03 -0.03 -0.04 7.69 7.66 3iylR1 ALA 636 H 0.01 0.27 -0.48 -0.55 8.40 7.64 3iylR1 ALA 636 HA 0.03 -0.02 0.36 -0.75 4.34 3.96 3iylR1 ALA 636 HB3 0.02 0.11 0.14 -0.04 1.41 1.64 3iylR1 PHE 637 H 0.05 0.29 -0.37 -0.55 8.34 7.76 3iylR1 PHE 637 HA -0.05 0.01 0.51 -0.75 4.62 4.33 3iylR1 PHE 637 HB2 -0.14 -0.01 0.13 -0.04 3.15 3.08 3iylR1 PHE 637 HB3 -0.35 0.24 0.24 -0.04 3.06 3.15 3iylR1 PHE 637 HD2 -0.30 0.01 0.01 -0.04 7.28 6.96 3iylR1 PHE 637 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.27 3iylR1 PHE 637 HZ -0.09 0.07 -0.03 -0.04 7.32 7.23 3iylR1 PHE 638 H -0.38 0.57 0.02 -0.55 8.34 8.00 3iylR1 PHE 638 HA -0.63 -0.02 0.34 -0.75 4.62 3.56 3iylR1 PHE 638 HB2 -0.07 0.15 0.14 -0.04 3.15 3.32 3iylR1 PHE 638 HB3 -0.12 -0.10 0.10 -0.04 3.06 2.90 3iylR1 PHE 638 HD2 -0.24 -0.06 -0.06 -0.04 7.28 6.88 3iylR1 PHE 638 HE2 0.07 0.02 -0.11 -0.04 7.38 7.31 3iylR1 PHE 638 HZ 0.10 0.23 -0.08 -0.04 7.32 7.53 3iylR1 ASP 639 H 0.03 0.37 -0.68 -0.55 8.40 7.57 3iylR1 ASP 639 HA 0.02 -0.02 0.46 -0.75 4.63 4.34 3iylR1 ASP 639 HB2 0.03 0.27 0.12 -0.04 2.71 3.08 3iylR1 ASP 639 HB3 0.02 -0.09 0.02 -0.04 2.70 2.61 3iylR1 GLN 640 H -0.03 0.67 -0.04 -0.55 8.47 8.52 3iylR1 GLN 640 HA 0.01 0.03 0.68 -0.75 4.36 4.33 3iylR1 GLN 640 HB2 0.08 0.11 0.19 -0.04 2.15 2.48 3iylR1 GLN 640 HB3 0.07 -0.08 0.06 -0.04 2.02 2.03 3iylR1 GLN 640 HG2 0.04 -0.07 0.05 -0.04 2.40 2.37 3iylR1 GLN 640 HG3 0.04 0.10 0.09 -0.04 2.39 2.58 3iylR1 GLN 640 HE21 0.07 -0.02 0.00 -0.04 6.97 6.98 3iylR1 GLN 640 HE22 0.05 -0.04 0.01 -0.04 7.69 7.67 3iylR1 ILE 641 H -0.24 0.46 0.01 -0.55 8.25 7.93 3iylR1 ILE 641 HA 0.02 0.00 0.34 -0.75 4.18 3.79 3iylR1 ILE 641 HB -0.37 0.08 0.06 -0.04 1.89 1.62 3iylR1 ILE 641 HG12 -0.86 -0.03 -0.01 -0.04 1.49 0.55 3iylR1 ILE 641 HG13 -1.13 0.02 -0.04 -0.04 1.21 0.01 3iylR1 ILE 641 HG23 -0.46 0.00 -0.21 -0.04 0.93 0.22 3iylR1 ILE 641 HD13 -1.43 0.00 0.01 -0.04 0.88 -0.58 3iylR1 GLY 642 H -0.06 0.30 -0.72 -0.55 8.43 7.40 3iylR1 GLY 642 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.80 3iylR1 GLY 642 HA3 -0.01 -0.01 0.19 -0.51 4.01 3.67 3iylR1 SER 643 H 0.02 0.29 -0.30 -0.55 8.46 7.93 3iylR1 SER 643 HA 0.01 0.12 0.84 -0.75 4.49 4.71 3iylR1 SER 643 HB2 -0.02 -0.06 0.01 -0.04 3.95 3.84 3iylR1 SER 643 HB3 -0.00 -0.00 0.05 -0.04 3.93 3.94 3iylR1 LEU 644 H -0.01 0.26 0.13 -0.55 8.37 8.20 3iylR1 LEU 644 HA -0.21 -0.05 0.34 -0.75 4.35 3.68 3iylR1 LEU 644 HB2 -0.22 0.03 0.05 -0.04 1.64 1.46 3iylR1 LEU 644 HB3 -0.73 -0.03 0.02 -0.04 1.64 0.86 3iylR1 LEU 644 HG -0.02 0.10 0.10 -0.04 1.64 1.77 3iylR1 LEU 644 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.78 3iylR1 LEU 644 HD23 -0.10 -0.04 0.04 -0.04 0.89 0.75 3iylR1 TRP 645 H 0.39 0.23 -0.30 -0.55 7.97 7.74 3iylR1 TRP 645 HA 0.02 0.14 0.85 -0.75 4.62 4.87 3iylR1 TRP 645 HB2 0.06 0.08 0.13 -0.04 3.23 3.45 3iylR1 TRP 645 HB3 0.05 0.04 -0.07 -0.04 3.23 3.21 3iylR1 TRP 645 HD1 0.04 0.06 -0.01 -0.04 7.22 7.27 3iylR1 TRP 645 HE1 0.04 -0.04 0.03 -0.04 10.20 10.19 3iylR1 TRP 645 HE3 -0.02 0.11 0.03 -0.04 7.59 7.67 3iylR1 TRP 645 HZ2 0.14 -0.02 0.01 -0.04 7.44 7.52 3iylR1 TRP 645 HZ3 0.03 -0.05 -0.06 -0.04 7.13 7.01 3iylR1 TRP 645 HH2 0.25 -0.03 -0.01 -0.04 7.19 7.35 3iylR1 PRO 646 HA 0.05 0.19 0.28 -0.51 4.44 4.44 3iylR1 PRO 646 HB2 0.01 -0.10 0.07 -0.04 2.28 2.22 3iylR1 PRO 646 HB3 0.01 0.09 0.07 -0.04 2.02 2.16 3iylR1 PRO 646 HG2 0.01 -0.08 0.06 -0.04 2.03 1.97 3iylR1 PRO 646 HG3 -0.02 -0.01 0.06 -0.04 2.03 2.02 3iylR1 PRO 646 HD2 0.02 -0.02 0.20 -0.04 3.68 3.83 3iylR1 PRO 646 HD3 -0.04 0.60 -0.15 -0.04 3.65 4.02