============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TYR 12 0.840 -42.737-117.866 -8.295 -99.200 -91.000 TYR 21 0.840 -26.958-117.038 -11.947 -99.200 -91.000 TYR 23 0.840 -20.786-116.008 -10.371 -99.200 -91.000 PHE 36 1.000 -3.965-110.087 -20.494 -99.200 -91.000 TYR 45 0.840 -23.783-119.935 -6.075 -99.200 -91.000 PHE 47 1.000 -29.004-116.944 -5.470 -99.200 -91.000 HIS 81 0.900 -51.110 -90.355 5.867 -99.200 -91.000 PHE 85 1.000 -45.683 -80.301 -2.475 -99.200 -91.000 TYR 96 0.840 -41.903 -92.357 -1.892 -99.200 -91.000 PHE 97 1.000 -40.920 -87.508 -10.179 -99.200 -91.000 TYR 118 0.840 -36.101-100.097 -20.863 -99.200 -91.000 PHE 121 1.000 -34.331-101.818 -8.828 -99.200 -91.000 PHE 133 1.000 -39.303 -97.608 4.158 -99.200 -91.000 TRP 138 1.040 -31.963 -93.985 19.414 -99.200 -91.000 TRP6 138 1.020 -31.908 -95.581 17.665 -99.200 -91.000 TYR 146 0.840 -44.096 -77.110 12.066 -99.200 -91.000 TYR 157 0.840 -44.688 -71.351 5.521 -99.200 -91.000 TYR 177 0.840 -22.667 -84.181 22.530 -99.200 -91.000 TYR 178 0.840 -20.117 -91.951 24.275 -99.200 -91.000 PHE 181 1.000 -15.719 -90.719 20.034 -99.200 -91.000 TRP 208 1.040 -22.735-103.929 28.793 -99.200 -91.000 TRP6 208 1.020 -21.913-105.036 26.877 -99.200 -91.000 HIS 210 0.900 -23.553 -94.315 27.925 -99.200 -91.000 PHE 221 1.000 -39.680 -98.263 15.458 -99.200 -91.000 TRP 234 1.040 -24.038 -92.034 11.630 -99.200 -91.000 TRP6 234 1.020 -23.804 -91.754 13.967 -99.200 -91.000 TYR 241 0.840 -12.180 -92.105 9.032 -99.200 -91.000 HIS 263 0.900 -9.969 -97.906 24.207 -99.200 -91.000 PHE 272 1.000 -27.066 -94.707 18.470 -99.200 -91.000 TYR 283 0.840 -25.429 -99.099 12.420 -99.200 -91.000 PHE 292 1.000 -20.578-101.054 9.400 -99.200 -91.000 HIS 302 0.900 -20.901-115.095 17.748 -99.200 -91.000 PHE 306 1.000 -27.947-109.846 5.267 -99.200 -91.000 PHE 326 1.000 -17.793 -90.401 -22.456 -99.200 -91.000 TYR 340 0.840 -11.891 -76.504 -7.183 -99.200 -91.000 HIS 342 0.900 -20.058 -72.778 -2.701 -99.200 -91.000 TYR 349 0.840 -21.512 -74.625 11.771 -99.200 -91.000 TYR 361 0.840 -4.485 -93.078 -16.418 -99.200 -91.000 HIS 371 0.900 -7.486 -87.723 -7.578 -99.200 -91.000 TYR 377 0.840 -21.409 -73.791 6.877 -99.200 -91.000 TYR 391 0.840 -14.026 -84.973 -14.552 -99.200 -91.000 TYR 392 0.840 -5.582 -79.610 -19.465 -99.200 -91.000 HIS 400 0.900 -3.260 -81.098 -23.158 -99.200 -91.000 HIS 406 0.900 -21.940 -74.496 -11.533 -99.200 -91.000 PHE 428 1.000 -35.428-108.644 -3.383 -99.200 -91.000 TYR 434 0.840 -25.675-117.933 -0.511 -99.200 -91.000 PHE 447 1.000 -32.110-123.117 0.157 -99.200 -91.000 PHE 450 1.000 -27.658-112.012 -0.532 -99.200 -91.000 TYR 451 0.840 -18.668-111.284 4.978 -99.200 -91.000 PHE 456 1.000 -26.224-108.175 -4.999 -99.200 -91.000 TYR 459 0.840 -26.796 -96.746 -8.008 -99.200 -91.000 TRP 460 1.040 -28.756 -96.660 -3.614 -99.200 -91.000 TRP6 460 1.020 -29.108 -98.991 -3.786 -99.200 -91.000 PHE 470 1.000 -13.369-111.682 -1.587 -99.200 -91.000 HIS 471 0.900 -7.650-104.422 -2.909 -99.200 -91.000 PHE 486 1.000 -29.782-111.186 -5.775 -99.200 -91.000 PHE 501 1.000 -25.550-112.000 -31.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p1hA1 THR 10 HA 0.00 -0.09 0.18 -0.75 4.39 3.73 1p1hA1 THR 10 HB 0.00 0.01 0.02 -0.04 4.32 4.31 1p1hA1 THR 10 HG23 0.01 -0.02 0.03 -0.04 1.22 1.21 1p1hA1 SER 11 H -0.01 0.19 0.16 -0.55 8.46 8.26 1p1hA1 SER 11 HA -0.01 0.33 0.71 -0.75 4.49 4.76 1p1hA1 SER 11 HB2 -0.02 0.05 0.05 -0.04 3.95 3.98 1p1hA1 SER 11 HB3 -0.01 0.06 -0.15 -0.04 3.93 3.78 1p1hA1 VAL 12 H -0.02 0.41 0.20 -0.55 8.24 8.27 1p1hA1 VAL 12 HA -0.02 0.11 1.03 -0.75 4.13 4.50 1p1hA1 VAL 12 HB -0.03 0.14 0.09 -0.04 2.12 2.29 1p1hA1 VAL 12 HG13 -0.02 -0.03 -0.20 -0.04 0.97 0.68 1p1hA1 VAL 12 HG23 -0.03 0.01 -0.32 -0.04 0.95 0.58 1p1hA1 LYS 13 H -0.01 0.18 0.09 -0.55 8.42 8.12 1p1hA1 LYS 13 HA -0.01 0.22 0.96 -0.75 4.32 4.74 1p1hA1 LYS 13 HB2 -0.04 0.01 -0.13 -0.04 1.87 1.67 1p1hA1 LYS 13 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.76 1p1hA1 LYS 13 HG2 -0.04 -0.06 -0.05 -0.04 1.46 1.27 1p1hA1 LYS 13 HG3 -0.01 0.01 -0.27 -0.04 1.46 1.14 1p1hA1 LYS 13 HD2 -0.03 0.02 0.16 -0.04 1.69 1.80 1p1hA1 LYS 13 HD3 -0.12 0.01 0.03 -0.04 1.68 1.56 1p1hA1 LYS 13 HE2 -0.08 -0.07 -0.00 -0.04 2.99 2.79 1p1hA1 LYS 13 HE3 -0.00 0.08 0.02 -0.04 2.99 3.05 1p1hA1 VAL 14 H 0.04 0.25 0.11 -0.55 8.24 8.09 1p1hA1 VAL 14 HA 0.01 0.10 0.82 -0.75 4.13 4.30 1p1hA1 VAL 14 HB 0.05 0.10 0.11 -0.04 2.12 2.33 1p1hA1 VAL 14 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.71 1p1hA1 VAL 14 HG23 0.00 0.00 -0.11 -0.04 0.95 0.81 1p1hA1 VAL 15 H 0.02 0.16 0.13 -0.55 8.24 8.00 1p1hA1 VAL 15 HA 0.03 0.12 0.70 -0.75 4.13 4.23 1p1hA1 VAL 15 HB 0.02 -0.02 0.24 -0.04 2.12 2.32 1p1hA1 VAL 15 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.89 1p1hA1 VAL 15 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 1p1hA1 THR 16 H 0.05 0.38 0.20 -0.55 8.28 8.37 1p1hA1 THR 16 HA 0.03 0.15 0.84 -0.75 4.39 4.66 1p1hA1 THR 16 HB 0.04 0.15 -0.16 -0.04 4.32 4.31 1p1hA1 THR 16 HG23 0.05 0.04 -0.11 -0.04 1.22 1.16 1p1hA1 ASP 17 H 0.04 0.20 0.18 -0.55 8.40 8.26 1p1hA1 ASP 17 HA 0.04 0.21 0.72 -0.75 4.63 4.84 1p1hA1 ASP 17 HB2 0.03 0.02 0.17 -0.04 2.71 2.89 1p1hA1 ASP 17 HB3 0.03 -0.01 0.08 -0.04 2.70 2.75 1p1hA1 LYS 18 H 0.04 0.03 -0.20 -0.55 8.42 7.74 1p1hA1 LYS 18 HA 0.05 0.14 0.80 -0.75 4.32 4.56 1p1hA1 LYS 18 HB2 0.06 0.04 0.08 -0.04 1.87 2.01 1p1hA1 LYS 18 HB3 0.09 0.14 0.22 -0.04 1.79 2.19 1p1hA1 LYS 18 HG2 0.07 -0.01 0.02 -0.04 1.46 1.49 1p1hA1 LYS 18 HG3 0.05 -0.17 -0.01 -0.04 1.46 1.29 1p1hA1 LYS 18 HD2 0.06 0.11 0.09 -0.04 1.69 1.92 1p1hA1 LYS 18 HD3 0.10 0.12 0.06 -0.04 1.68 1.93 1p1hA1 LYS 18 HE2 0.05 -0.07 0.01 -0.04 2.99 2.94 1p1hA1 LYS 18 HE3 0.07 0.02 -0.01 -0.04 2.99 3.03 1p1hA1 CYS 19 H 0.03 0.09 -0.20 -0.55 8.50 7.88 1p1hA1 CYS 19 HA -0.05 0.50 1.22 -0.75 4.58 5.51 1p1hA1 CYS 19 HB2 0.03 -0.03 0.02 -0.04 2.97 2.96 1p1hA1 CYS 19 HB3 -0.24 0.02 -0.04 -0.04 2.97 2.66 1p1hA1 THR 20 H -0.13 0.62 0.33 -0.55 8.28 8.55 1p1hA1 THR 20 HA 0.04 0.13 0.94 -0.75 4.39 4.75 1p1hA1 THR 20 HB -0.01 -0.02 0.13 -0.04 4.32 4.38 1p1hA1 THR 20 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06 1p1hA1 TYR 21 H 0.25 0.16 0.17 -0.55 8.29 8.32 1p1hA1 TYR 21 HA -0.00 0.34 1.04 -0.75 4.56 5.19 1p1hA1 TYR 21 HB2 0.00 -0.04 0.17 -0.04 3.06 3.15 1p1hA1 TYR 21 HB3 -0.00 -0.05 -0.00 -0.04 2.98 2.88 1p1hA1 TYR 21 HD2 0.00 -0.03 -0.05 -0.04 7.15 7.03 1p1hA1 TYR 21 HE2 -0.00 0.05 -0.03 -0.04 6.85 6.83 1p1hA1 LYS 22 H 0.05 0.95 0.34 -0.55 8.42 9.20 1p1hA1 LYS 22 HA 0.05 0.05 0.82 -0.75 4.32 4.49 1p1hA1 LYS 22 HB2 0.03 0.04 -0.14 -0.04 1.87 1.75 1p1hA1 LYS 22 HB3 0.01 0.05 0.03 -0.04 1.79 1.83 1p1hA1 LYS 22 HG2 0.01 0.03 -0.33 -0.04 1.46 1.13 1p1hA1 LYS 22 HG3 0.02 -0.05 0.01 -0.04 1.46 1.40 1p1hA1 LYS 22 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1p1hA1 LYS 22 HD3 0.00 0.02 -0.06 -0.04 1.68 1.61 1p1hA1 LYS 22 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1p1hA1 LYS 22 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1p1hA1 ASP 23 H 0.03 0.14 0.11 -0.55 8.40 8.13 1p1hA1 ASP 23 HA 0.01 0.00 0.37 -0.75 4.63 4.26 1p1hA1 ASP 23 HB2 -0.00 0.14 -0.10 -0.04 2.71 2.71 1p1hA1 ASP 23 HB3 -0.00 0.03 0.15 -0.04 2.70 2.84 1p1hA1 ASN 24 H 0.03 0.06 -0.04 -0.55 8.53 8.04 1p1hA1 ASN 24 HA 0.04 0.03 0.25 -0.75 4.76 4.33 1p1hA1 ASN 24 HB2 0.00 0.12 -0.24 -0.04 2.88 2.73 1p1hA1 ASN 24 HB3 0.01 -0.08 0.23 -0.04 2.79 2.90 1p1hA1 ASN 24 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 1p1hA1 ASN 24 HD22 0.00 0.02 -0.03 -0.04 7.74 7.69 1p1hA1 GLU 25 H 0.04 0.04 -0.55 -0.55 8.60 7.58 1p1hA1 GLU 25 HA -0.03 0.21 1.00 -0.75 4.29 4.72 1p1hA1 GLU 25 HB2 -0.04 0.10 -0.06 -0.04 2.09 2.05 1p1hA1 GLU 25 HB3 -0.03 0.11 0.14 -0.04 1.99 2.17 1p1hA1 GLU 25 HG2 -0.11 -0.02 -0.16 -0.04 2.34 2.01 1p1hA1 GLU 25 HG3 -0.11 0.01 -0.02 -0.04 2.34 2.18 1p1hA1 LEU 26 H -0.07 0.55 0.32 -0.55 8.37 8.62 1p1hA1 LEU 26 HA -0.27 0.19 1.12 -0.75 4.35 4.64 1p1hA1 LEU 26 HB2 -0.25 -0.05 -0.03 -0.04 1.64 1.27 1p1hA1 LEU 26 HB3 -0.10 0.06 0.18 -0.04 1.64 1.73 1p1hA1 LEU 26 HG -0.19 -0.01 -0.37 -0.04 1.64 1.03 1p1hA1 LEU 26 HD13 -1.00 -0.00 -0.11 -0.04 0.93 -0.22 1p1hA1 LEU 26 HD23 -0.08 0.07 -0.07 -0.04 0.89 0.77 1p1hA1 LEU 27 H -0.17 0.59 0.36 -0.55 8.37 8.60 1p1hA1 LEU 27 HA 0.00 0.41 1.15 -0.75 4.35 5.16 1p1hA1 LEU 27 HB2 -0.02 0.02 0.23 -0.04 1.64 1.83 1p1hA1 LEU 27 HB3 0.05 -0.02 0.01 -0.04 1.64 1.64 1p1hA1 LEU 27 HG 0.03 -0.06 -0.04 -0.04 1.64 1.53 1p1hA1 LEU 27 HD13 0.04 0.04 -0.05 -0.04 0.93 0.91 1p1hA1 LEU 27 HD23 -0.09 0.00 -0.31 -0.04 0.89 0.45 1p1hA1 THR 28 H 0.13 0.64 0.39 -0.55 8.28 8.89 1p1hA1 THR 28 HA 0.05 0.45 1.25 -0.75 4.39 5.38 1p1hA1 THR 28 HB 0.14 -0.12 0.07 -0.04 4.32 4.36 1p1hA1 THR 28 HG23 0.09 0.03 -0.19 -0.04 1.22 1.11 1p1hA1 LYS 29 H 0.11 0.56 0.36 -0.55 8.42 8.89 1p1hA1 LYS 29 HA 0.19 0.23 0.96 -0.75 4.32 4.95 1p1hA1 LYS 29 HB2 0.10 -0.04 0.23 -0.04 1.87 2.12 1p1hA1 LYS 29 HB3 0.10 -0.06 0.07 -0.04 1.79 1.86 1p1hA1 LYS 29 HG2 0.08 0.01 0.04 -0.04 1.46 1.55 1p1hA1 LYS 29 HG3 0.08 0.06 0.02 -0.04 1.46 1.58 1p1hA1 LYS 29 HD2 0.05 0.02 0.05 -0.04 1.69 1.78 1p1hA1 LYS 29 HD3 0.05 -0.05 0.01 -0.04 1.68 1.64 1p1hA1 LYS 29 HE2 0.04 0.05 -0.03 -0.04 2.99 3.01 1p1hA1 LYS 29 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 1p1hA1 TYR 30 H 0.31 0.56 0.33 -0.55 8.29 8.94 1p1hA1 TYR 30 HA 0.16 0.11 0.70 -0.75 4.56 4.77 1p1hA1 TYR 30 HB2 0.24 0.15 -0.25 -0.04 3.06 3.17 1p1hA1 TYR 30 HB3 0.46 -0.05 -0.05 -0.04 2.98 3.30 1p1hA1 TYR 30 HD2 0.29 0.02 -0.10 -0.04 7.15 7.31 1p1hA1 TYR 30 HE2 0.27 -0.04 -0.05 -0.04 6.85 6.99 1p1hA1 SER 31 H -0.36 0.23 0.10 -0.55 8.46 7.87 1p1hA1 SER 31 HA -0.06 0.11 0.89 -0.75 4.49 4.68 1p1hA1 SER 31 HB2 -0.06 0.01 0.01 -0.04 3.95 3.86 1p1hA1 SER 31 HB3 -0.15 0.00 0.16 -0.04 3.93 3.90 1p1hA1 TYR 32 H 0.19 0.74 0.29 -0.55 8.29 8.96 1p1hA1 TYR 32 HA -0.12 0.06 0.64 -0.75 4.56 4.39 1p1hA1 TYR 32 HB2 0.54 -0.01 0.02 -0.04 3.06 3.57 1p1hA1 TYR 32 HB3 0.39 0.08 0.20 -0.04 2.98 3.60 1p1hA1 TYR 32 HD2 0.34 -0.03 -0.07 -0.04 7.15 7.35 1p1hA1 TYR 32 HE2 0.11 -0.03 -0.09 -0.04 6.85 6.80 1p1hA1 GLU 33 H -0.21 0.18 0.26 -0.55 8.60 8.28 1p1hA1 GLU 33 HA -0.22 0.30 1.10 -0.75 4.29 4.72 1p1hA1 GLU 33 HB2 -0.11 -0.04 0.14 -0.04 2.09 2.03 1p1hA1 GLU 33 HB3 -0.11 0.03 0.06 -0.04 1.99 1.92 1p1hA1 GLU 33 HG2 -0.09 0.01 -0.06 -0.04 2.34 2.15 1p1hA1 GLU 33 HG3 -0.11 0.08 -0.07 -0.04 2.34 2.20 1p1hA1 ASN 34 H -0.19 0.67 0.40 -0.55 8.53 8.87 1p1hA1 ASN 34 HA -0.14 0.11 0.58 -0.75 4.76 4.56 1p1hA1 ASN 34 HB2 -0.45 0.04 -0.35 -0.04 2.88 2.07 1p1hA1 ASN 34 HB3 -0.08 -0.01 -0.09 -0.04 2.79 2.57 1p1hA1 ASN 34 HD21 0.11 0.00 0.01 -0.04 7.03 7.11 1p1hA1 ASN 34 HD22 0.17 -0.01 -0.06 -0.04 7.74 7.81 1p1hA1 ALA 35 H -0.02 0.29 0.16 -0.55 8.40 8.29 1p1hA1 ALA 35 HA -0.01 0.15 0.67 -0.75 4.34 4.39 1p1hA1 ALA 35 HB3 -0.01 0.01 -0.19 -0.04 1.41 1.18 1p1hA1 VAL 36 H 0.01 0.64 0.18 -0.55 8.24 8.52 1p1hA1 VAL 36 HA 0.03 0.13 0.87 -0.75 4.13 4.40 1p1hA1 VAL 36 HB 0.02 0.00 0.13 -0.04 2.12 2.24 1p1hA1 VAL 36 HG13 0.03 0.02 0.00 -0.04 0.97 0.98 1p1hA1 VAL 36 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 1p1hA1 VAL 37 H 0.04 0.18 0.18 -0.55 8.24 8.08 1p1hA1 VAL 37 HA 0.06 0.35 1.13 -0.75 4.13 4.92 1p1hA1 VAL 37 HB 0.06 0.00 0.01 -0.04 2.12 2.15 1p1hA1 VAL 37 HG13 0.17 -0.01 -0.25 -0.04 0.97 0.84 1p1hA1 VAL 37 HG23 0.01 0.01 -0.25 -0.04 0.95 0.67 1p1hA1 THR 38 H 0.11 0.45 0.16 -0.55 8.28 8.45 1p1hA1 THR 38 HA 0.06 0.12 0.80 -0.75 4.39 4.61 1p1hA1 THR 38 HB 0.03 0.01 0.15 -0.04 4.32 4.47 1p1hA1 THR 38 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.03 1p1hA1 LYS 39 H 0.06 0.20 0.13 -0.55 8.42 8.25 1p1hA1 LYS 39 HA -0.19 0.43 0.96 -0.75 4.32 4.76 1p1hA1 LYS 39 HB2 -0.29 -0.03 -0.06 -0.04 1.87 1.45 1p1hA1 LYS 39 HB3 -0.07 -0.01 0.05 -0.04 1.79 1.72 1p1hA1 LYS 39 HG2 -0.33 -0.02 -0.32 -0.04 1.46 0.74 1p1hA1 LYS 39 HG3 -1.04 0.01 -0.40 -0.04 1.46 -0.00 1p1hA1 LYS 39 HD2 -0.57 0.01 -0.11 -0.04 1.69 0.99 1p1hA1 LYS 39 HD3 -0.15 -0.01 -0.11 -0.04 1.68 1.37 1p1hA1 LYS 39 HE2 -0.12 0.01 -0.06 -0.04 2.99 2.78 1p1hA1 LYS 39 HE3 -0.23 -0.05 -0.09 -0.04 2.99 2.58 1p1hA1 THR 40 H -0.16 0.46 0.24 -0.55 8.28 8.28 1p1hA1 THR 40 HA -0.07 0.11 0.53 -0.75 4.39 4.20 1p1hA1 THR 40 HB -0.04 -0.08 0.05 -0.04 4.32 4.22 1p1hA1 THR 40 HG23 -0.02 0.09 -0.02 -0.04 1.22 1.22 1p1hA1 ALA 41 H -0.04 0.16 0.15 -0.55 8.40 8.12 1p1hA1 ALA 41 HA -0.04 0.07 0.37 -0.75 4.34 4.00 1p1hA1 ALA 41 HB3 -0.03 0.07 0.08 -0.04 1.41 1.48 1p1hA1 SER 42 H -0.04 0.15 0.18 -0.55 8.46 8.20 1p1hA1 SER 42 HA -0.04 0.11 0.44 -0.75 4.49 4.24 1p1hA1 SER 42 HB2 -0.03 0.04 0.19 -0.04 3.95 4.12 1p1hA1 SER 42 HB3 -0.03 -0.02 0.14 -0.04 3.93 3.98 1p1hA1 GLY 43 H -0.10 0.42 -0.98 -0.55 8.43 7.22 1p1hA1 GLY 43 HA2 -0.23 -0.02 0.14 -0.51 4.01 3.39 1p1hA1 GLY 43 HA3 -0.14 0.05 0.35 -0.51 4.01 3.76 1p1hA1 ARG 44 H -0.15 0.32 -0.08 -0.55 8.46 8.00 1p1hA1 ARG 44 HA -0.09 0.17 0.81 -0.75 4.34 4.48 1p1hA1 ARG 44 HB2 -0.02 0.04 -0.03 -0.04 1.90 1.85 1p1hA1 ARG 44 HB3 -0.04 0.00 -0.05 -0.04 1.80 1.66 1p1hA1 ARG 44 HG2 -0.06 0.07 0.09 -0.04 1.67 1.72 1p1hA1 ARG 44 HG3 -0.05 -0.01 -0.05 -0.04 1.67 1.52 1p1hA1 ARG 44 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 1p1hA1 ARG 44 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.08 1p1hA1 PHE 45 H 0.11 0.20 0.13 -0.55 8.34 8.23 1p1hA1 PHE 45 HA 0.00 0.11 0.64 -0.75 4.62 4.62 1p1hA1 PHE 45 HB2 0.00 0.01 0.15 -0.04 3.15 3.27 1p1hA1 PHE 45 HB3 0.00 -0.01 -0.11 -0.04 3.06 2.91 1p1hA1 PHE 45 HD2 0.00 -0.01 -0.07 -0.04 7.28 7.16 1p1hA1 PHE 45 HE2 0.00 0.01 -0.05 -0.04 7.38 7.31 1p1hA1 PHE 45 HZ 0.01 0.01 -0.05 -0.04 7.32 7.24 1p1hA1 ASP 46 H 0.09 0.92 0.29 -0.55 8.40 9.15 1p1hA1 ASP 46 HA 0.06 0.10 0.76 -0.75 4.63 4.79 1p1hA1 ASP 46 HB2 0.04 0.04 0.25 -0.04 2.71 3.00 1p1hA1 ASP 46 HB3 0.03 0.00 0.01 -0.04 2.70 2.70 1p1hA1 VAL 47 H 0.05 0.23 0.14 -0.55 8.24 8.11 1p1hA1 VAL 47 HA 0.04 0.28 1.03 -0.75 4.13 4.74 1p1hA1 VAL 47 HB 0.02 -0.00 -0.12 -0.04 2.12 1.97 1p1hA1 VAL 47 HG13 0.05 0.02 -0.20 -0.04 0.97 0.79 1p1hA1 VAL 47 HG23 0.01 -0.00 -0.08 -0.04 0.95 0.84 1p1hA1 THR 48 H 0.02 0.80 0.26 -0.55 8.28 8.81 1p1hA1 THR 48 HA 0.01 0.21 1.01 -0.75 4.39 4.86 1p1hA1 THR 48 HB 0.01 -0.03 0.20 -0.04 4.32 4.47 1p1hA1 THR 48 HG23 0.01 0.02 -0.06 -0.04 1.22 1.14 1p1hA1 PRO 49 HA -0.02 0.09 0.74 -0.51 4.44 4.74 1p1hA1 PRO 49 HB2 -0.02 0.03 0.00 -0.04 2.28 2.25 1p1hA1 PRO 49 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 1p1hA1 PRO 49 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 1p1hA1 PRO 49 HG3 -0.01 0.02 0.06 -0.04 2.03 2.07 1p1hA1 PRO 49 HD2 0.00 0.15 0.27 -0.04 3.68 4.06 1p1hA1 PRO 49 HD3 0.00 0.10 -0.07 -0.04 3.65 3.64 1p1hA1 THR 50 H -0.04 0.83 0.40 -0.55 8.28 8.91 1p1hA1 THR 50 HA -0.01 0.17 0.93 -0.75 4.39 4.71 1p1hA1 THR 50 HB 0.01 0.03 0.01 -0.04 4.32 4.33 1p1hA1 THR 50 HG23 0.01 0.01 -0.16 -0.04 1.22 1.03 1p1hA1 VAL 51 H -0.02 0.24 0.20 -0.55 8.24 8.11 1p1hA1 VAL 51 HA -0.06 0.35 0.98 -0.75 4.13 4.64 1p1hA1 VAL 51 HB -0.03 -0.03 0.01 -0.04 2.12 2.03 1p1hA1 VAL 51 HG13 -0.04 -0.00 -0.17 -0.04 0.97 0.71 1p1hA1 VAL 51 HG23 -0.04 -0.00 -0.22 -0.04 0.95 0.64 1p1hA1 GLN 52 H 0.02 0.52 0.16 -0.55 8.47 8.63 1p1hA1 GLN 52 HA -0.06 0.09 0.74 -0.75 4.36 4.38 1p1hA1 GLN 52 HB2 0.07 0.03 -0.14 -0.04 2.15 2.08 1p1hA1 GLN 52 HB3 0.28 -0.00 0.06 -0.04 2.02 2.32 1p1hA1 GLN 52 HG2 0.01 -0.04 -0.05 -0.04 2.40 2.28 1p1hA1 GLN 52 HG3 -0.73 0.01 -0.21 -0.04 2.39 1.42 1p1hA1 GLN 52 HE21 -0.06 0.00 0.03 -0.04 6.97 6.89 1p1hA1 GLN 52 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.60 1p1hA1 ASP 53 H -0.12 0.20 0.20 -0.55 8.40 8.13 1p1hA1 ASP 53 HA 0.00 0.14 1.03 -0.75 4.63 5.05 1p1hA1 ASP 53 HB2 -0.07 0.02 0.15 -0.04 2.71 2.78 1p1hA1 ASP 53 HB3 -0.02 0.09 0.05 -0.04 2.70 2.78 1p1hA1 TYR 54 H 0.21 0.78 0.53 -0.55 8.29 9.26 1p1hA1 TYR 54 HA -0.01 0.18 1.07 -0.75 4.56 5.05 1p1hA1 TYR 54 HB2 0.30 0.03 0.05 -0.04 3.06 3.39 1p1hA1 TYR 54 HB3 -0.28 -0.02 -0.01 -0.04 2.98 2.63 1p1hA1 TYR 54 HD2 0.14 -0.01 -0.19 -0.04 7.15 7.05 1p1hA1 TYR 54 HE2 0.12 -0.02 -0.09 -0.04 6.85 6.82 1p1hA1 VAL 55 H 0.03 0.33 0.28 -0.55 8.24 8.33 1p1hA1 VAL 55 HA 0.17 0.31 0.97 -0.75 4.13 4.83 1p1hA1 VAL 55 HB -0.07 -0.03 0.12 -0.04 2.12 2.10 1p1hA1 VAL 55 HG13 0.32 -0.01 -0.22 -0.04 0.97 1.02 1p1hA1 VAL 55 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.81 1p1hA1 PHE 56 H 0.35 0.77 0.37 -0.55 8.34 9.26 1p1hA1 PHE 56 HA 0.29 0.22 1.16 -0.75 4.62 5.53 1p1hA1 PHE 56 HB2 0.09 0.02 0.13 -0.04 3.15 3.34 1p1hA1 PHE 56 HB3 0.07 0.07 0.02 -0.04 3.06 3.18 1p1hA1 PHE 56 HD2 0.20 0.11 -0.11 -0.04 7.28 7.44 1p1hA1 PHE 56 HE2 0.12 -0.03 -0.14 -0.04 7.38 7.29 1p1hA1 PHE 56 HZ -0.26 -0.04 -0.11 -0.04 7.32 6.87 1p1hA1 LYS 57 H 0.21 0.88 0.47 -0.55 8.42 9.42 1p1hA1 LYS 57 HA -0.06 0.37 1.10 -0.75 4.32 4.98 1p1hA1 LYS 57 HB2 -0.80 -0.06 -0.09 -0.04 1.87 0.89 1p1hA1 LYS 57 HB3 -0.41 -0.05 0.10 -0.04 1.79 1.39 1p1hA1 LYS 57 HG2 -0.23 0.04 -0.17 -0.04 1.46 1.05 1p1hA1 LYS 57 HG3 -0.35 -0.02 -0.05 -0.04 1.46 0.99 1p1hA1 LYS 57 HD2 -0.42 0.01 -0.08 -0.04 1.69 1.16 1p1hA1 LYS 57 HD3 -0.32 -0.00 -0.08 -0.04 1.68 1.25 1p1hA1 LYS 57 HE2 -0.76 -0.01 -0.07 -0.04 2.99 2.11 1p1hA1 LYS 57 HE3 -2.50 -0.02 -0.08 -0.04 2.99 0.35 1p1hA1 LEU 58 H -0.08 0.51 0.35 -0.55 8.37 8.60 1p1hA1 LEU 58 HA -0.09 0.45 1.19 -0.75 4.35 5.15 1p1hA1 LEU 58 HB2 -0.09 -0.02 -0.08 -0.04 1.64 1.42 1p1hA1 LEU 58 HB3 -0.07 -0.08 0.12 -0.04 1.64 1.57 1p1hA1 LEU 58 HG -0.09 0.03 -0.58 -0.04 1.64 0.95 1p1hA1 LEU 58 HD13 -0.41 0.05 -0.12 -0.04 0.93 0.40 1p1hA1 LEU 58 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 1p1hA1 ASP 59 H -0.09 0.66 0.30 -0.55 8.40 8.73 1p1hA1 ASP 59 HA -0.05 0.04 0.70 -0.75 4.63 4.57 1p1hA1 ASP 59 HB2 -0.07 -0.00 0.21 -0.04 2.71 2.81 1p1hA1 ASP 59 HB3 -0.06 0.04 0.30 -0.04 2.70 2.93 1p1hA1 LEU 60 H -0.01 0.60 0.37 -0.55 8.37 8.79 1p1hA1 LEU 60 HA 0.02 0.11 0.38 -0.75 4.35 4.11 1p1hA1 LEU 60 HB2 0.04 -0.11 -0.04 -0.04 1.64 1.49 1p1hA1 LEU 60 HB3 0.06 -0.04 0.05 -0.04 1.64 1.67 1p1hA1 LEU 60 HG 0.05 0.09 -0.21 -0.04 1.64 1.53 1p1hA1 LEU 60 HD13 0.28 -0.06 -0.19 -0.04 0.93 0.93 1p1hA1 LEU 60 HD23 0.11 0.01 -0.09 -0.04 0.89 0.88 1p1hA1 LYS 61 H -0.01 0.11 -0.26 -0.55 8.42 7.71 1p1hA1 LYS 61 HA 0.01 0.03 0.61 -0.75 4.32 4.22 1p1hA1 LYS 61 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.86 1p1hA1 LYS 61 HB3 -0.01 0.01 0.14 -0.04 1.79 1.89 1p1hA1 LYS 61 HG2 -0.00 0.03 -0.25 -0.04 1.46 1.19 1p1hA1 LYS 61 HG3 0.00 -0.00 -0.03 -0.04 1.46 1.39 1p1hA1 LYS 61 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.59 1p1hA1 LYS 61 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1p1hA1 LYS 61 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1p1hA1 LYS 61 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1p1hA1 LYS 62 H 0.02 0.14 0.13 -0.55 8.42 8.16 1p1hA1 LYS 62 HA 0.02 0.23 0.75 -0.75 4.32 4.56 1p1hA1 LYS 62 HB2 0.06 -0.02 -0.12 -0.04 1.87 1.75 1p1hA1 LYS 62 HB3 0.06 0.10 -0.19 -0.04 1.79 1.71 1p1hA1 LYS 62 HG2 0.03 -0.00 0.01 -0.04 1.46 1.47 1p1hA1 LYS 62 HG3 0.03 -0.00 -0.24 -0.04 1.46 1.22 1p1hA1 LYS 62 HD2 0.06 -0.05 -0.48 -0.04 1.69 1.18 1p1hA1 LYS 62 HD3 0.07 -0.05 -0.37 -0.04 1.68 1.29 1p1hA1 LYS 62 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.90 1p1hA1 LYS 62 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.86 1p1hA1 PRO 63 HA 0.01 -0.02 0.45 -0.51 4.44 4.37 1p1hA1 PRO 63 HB2 0.05 -0.02 -0.11 -0.04 2.28 2.16 1p1hA1 PRO 63 HB3 0.02 0.08 0.12 -0.04 2.02 2.19 1p1hA1 PRO 63 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 1p1hA1 PRO 63 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1p1hA1 PRO 63 HD2 0.05 0.05 0.10 -0.04 3.68 3.84 1p1hA1 PRO 63 HD3 0.03 0.24 0.19 -0.04 3.65 4.06 1p1hA1 GLU 64 H 0.01 0.11 0.22 -0.55 8.60 8.39 1p1hA1 GLU 64 HA 0.02 0.08 0.45 -0.75 4.29 4.08 1p1hA1 GLU 64 HB2 0.00 0.02 0.10 -0.04 2.09 2.16 1p1hA1 GLU 64 HB3 0.00 -0.01 0.10 -0.04 1.99 2.05 1p1hA1 GLU 64 HG2 0.00 0.01 0.14 -0.04 2.34 2.46 1p1hA1 GLU 64 HG3 -0.00 -0.01 0.08 -0.04 2.34 2.37 1p1hA1 LYS 65 H 0.02 0.09 -0.10 -0.55 8.42 7.86 1p1hA1 LYS 65 HA 0.06 0.31 0.73 -0.75 4.32 4.67 1p1hA1 LYS 65 HB2 -0.00 -0.09 -0.06 -0.04 1.87 1.68 1p1hA1 LYS 65 HB3 -0.00 -0.01 -0.10 -0.04 1.79 1.63 1p1hA1 LYS 65 HG2 0.00 -0.04 -0.06 -0.04 1.46 1.32 1p1hA1 LYS 65 HG3 0.04 0.13 -0.02 -0.04 1.46 1.58 1p1hA1 LYS 65 HD2 0.02 0.33 -0.27 -0.04 1.69 1.73 1p1hA1 LYS 65 HD3 0.00 -0.11 -0.08 -0.04 1.68 1.46 1p1hA1 LYS 65 HE2 0.03 -0.03 0.17 -0.04 2.99 3.12 1p1hA1 LYS 65 HE3 0.00 -0.05 0.07 -0.04 2.99 2.97 1p1hA1 LEU 66 H 0.14 0.67 0.19 -0.55 8.37 8.82 1p1hA1 LEU 66 HA 0.02 0.18 1.01 -0.75 4.35 4.81 1p1hA1 LEU 66 HB2 0.09 0.01 -0.14 -0.04 1.64 1.55 1p1hA1 LEU 66 HB3 0.16 -0.05 -0.05 -0.04 1.64 1.65 1p1hA1 LEU 66 HG -0.17 0.08 -0.39 -0.04 1.64 1.11 1p1hA1 LEU 66 HD13 -0.00 0.02 -0.16 -0.04 0.93 0.75 1p1hA1 LEU 66 HD23 -0.14 -0.02 -0.19 -0.04 0.89 0.49 1p1hA1 GLY 67 H 0.02 0.63 0.29 -0.55 8.43 8.82 1p1hA1 GLY 67 HA2 0.20 0.22 0.73 -0.51 4.01 4.65 1p1hA1 GLY 67 HA3 0.22 0.02 0.36 -0.51 4.01 4.10 1p1hA1 ILE 68 H 0.17 0.84 0.42 -0.55 8.25 9.14 1p1hA1 ILE 68 HA -0.11 0.25 0.99 -0.75 4.18 4.56 1p1hA1 ILE 68 HB -0.10 -0.08 0.01 -0.04 1.89 1.68 1p1hA1 ILE 68 HG12 -0.30 0.12 -0.34 -0.04 1.49 0.92 1p1hA1 ILE 68 HG13 -0.70 -0.06 -0.17 -0.04 1.21 0.24 1p1hA1 ILE 68 HG23 -0.16 -0.03 -0.20 -0.04 0.93 0.50 1p1hA1 ILE 68 HD13 -0.63 0.07 -0.25 -0.04 0.88 0.03 1p1hA1 MET 69 H -0.10 0.65 0.28 -0.55 8.47 8.75 1p1hA1 MET 69 HA -0.46 0.27 0.82 -0.75 4.52 4.39 1p1hA1 MET 69 HB2 -0.01 0.03 0.06 -0.04 2.15 2.18 1p1hA1 MET 69 HB3 -0.59 -0.10 -0.10 -0.04 2.03 1.20 1p1hA1 MET 69 HG2 -1.25 0.04 -0.27 -0.04 2.63 1.11 1p1hA1 MET 69 HG3 -0.41 0.05 -0.34 -0.04 2.56 1.82 1p1hA1 MET 69 HE3 0.24 0.00 -0.09 -0.04 2.10 2.21 1p1hA1 LEU 70 H -0.23 0.65 0.40 -0.55 8.37 8.65 1p1hA1 LEU 70 HA -0.04 0.31 1.05 -0.75 4.35 4.91 1p1hA1 LEU 70 HB2 -0.12 -0.05 0.03 -0.04 1.64 1.45 1p1hA1 LEU 70 HB3 -0.12 -0.03 -0.12 -0.04 1.64 1.33 1p1hA1 LEU 70 HG -0.12 0.08 -0.15 -0.04 1.64 1.42 1p1hA1 LEU 70 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.71 1p1hA1 LEU 70 HD23 -0.08 0.01 -0.17 -0.04 0.89 0.60 1p1hA1 ILE 71 H -0.13 0.49 0.31 -0.55 8.25 8.38 1p1hA1 ILE 71 HA -0.04 0.11 0.84 -0.75 4.18 4.34 1p1hA1 ILE 71 HB -0.67 -0.17 0.24 -0.04 1.89 1.24 1p1hA1 ILE 71 HG12 -1.85 0.01 -0.03 -0.04 1.49 -0.42 1p1hA1 ILE 71 HG13 -0.16 0.07 -0.13 -0.04 1.21 0.94 1p1hA1 ILE 71 HG23 -0.98 -0.01 -0.04 -0.04 0.93 -0.14 1p1hA1 ILE 71 HD13 0.06 0.04 -0.16 -0.04 0.88 0.78 1p1hA1 GLY 72 H -0.19 0.74 0.33 -0.55 8.43 8.77 1p1hA1 GLY 72 HA2 -0.24 -0.06 0.36 -0.51 4.01 3.55 1p1hA1 GLY 72 HA3 -0.35 0.16 0.58 -0.51 4.01 3.89 1p1hA1 LEU 73 H -0.12 0.44 0.03 -0.55 8.37 8.17 1p1hA1 LEU 73 HA -0.11 0.00 0.19 -0.75 4.35 3.68 1p1hA1 LEU 73 HB2 -0.14 0.10 -0.03 -0.04 1.64 1.53 1p1hA1 LEU 73 HB3 -0.11 0.00 -0.21 -0.04 1.64 1.28 1p1hA1 LEU 73 HG -0.09 0.01 -0.37 -0.04 1.64 1.15 1p1hA1 LEU 73 HD13 -0.11 0.03 -0.14 -0.04 0.93 0.67 1p1hA1 LEU 73 HD23 -0.16 -0.00 -0.37 -0.04 0.89 0.32 1p1hA1 GLY 74 H -0.09 -0.02 -0.46 -0.55 8.43 7.31 1p1hA1 GLY 74 HA2 -0.06 0.21 0.45 -0.51 4.01 4.09 1p1hA1 GLY 74 HA3 -0.06 0.06 0.21 -0.51 4.01 3.70 1p1hA1 GLY 75 H -0.09 0.50 -0.31 -0.55 8.43 7.99 1p1hA1 GLY 75 HA2 -0.05 0.19 0.63 -0.51 4.01 4.27 1p1hA1 GLY 75 HA3 -0.07 -0.02 0.36 -0.51 4.01 3.77 1p1hA1 ASN 76 H -0.03 0.09 0.15 -0.55 8.53 8.20 1p1hA1 ASN 76 HA -0.03 0.16 0.42 -0.75 4.76 4.56 1p1hA1 ASN 76 HB2 -0.00 -0.08 0.21 -0.04 2.88 2.97 1p1hA1 ASN 76 HB3 -0.00 0.00 0.04 -0.04 2.79 2.79 1p1hA1 ASN 76 HD21 0.02 0.09 0.13 -0.04 7.03 7.23 1p1hA1 ASN 76 HD22 0.02 -0.07 0.10 -0.04 7.74 7.75 1p1hA1 ASN 77 H -0.03 0.10 -0.02 -0.55 8.53 8.03 1p1hA1 ASN 77 HA -0.01 0.09 0.39 -0.75 4.76 4.47 1p1hA1 ASN 77 HB2 -0.04 0.05 0.06 -0.04 2.88 2.92 1p1hA1 ASN 77 HB3 -0.02 0.09 -0.07 -0.04 2.79 2.75 1p1hA1 ASN 77 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1p1hA1 ASN 77 HD22 -0.01 0.09 0.01 -0.04 7.74 7.79 1p1hA1 GLY 78 H -0.06 0.05 -0.30 -0.55 8.43 7.58 1p1hA1 GLY 78 HA2 -0.06 0.03 0.28 -0.51 4.01 3.76 1p1hA1 GLY 78 HA3 -0.08 0.13 0.19 -0.51 4.01 3.74 1p1hA1 SER 79 H -0.05 0.53 -0.31 -0.55 8.46 8.09 1p1hA1 SER 79 HA -0.04 0.07 0.36 -0.75 4.49 4.13 1p1hA1 SER 79 HB2 -0.04 0.33 0.09 -0.04 3.95 4.29 1p1hA1 SER 79 HB3 -0.04 -0.11 -0.15 -0.04 3.93 3.58 1p1hA1 THR 80 H -0.03 0.49 -0.19 -0.55 8.28 8.01 1p1hA1 THR 80 HA -0.03 -0.00 0.41 -0.75 4.39 4.01 1p1hA1 THR 80 HB -0.01 0.06 0.10 -0.04 4.32 4.43 1p1hA1 THR 80 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.03 1p1hA1 LEU 81 H -0.01 0.67 -0.13 -0.55 8.37 8.36 1p1hA1 LEU 81 HA 0.05 -0.01 0.39 -0.75 4.35 4.02 1p1hA1 LEU 81 HB2 0.01 0.02 0.09 -0.04 1.64 1.72 1p1hA1 LEU 81 HB3 0.00 0.10 0.11 -0.04 1.64 1.81 1p1hA1 LEU 81 HG 0.03 -0.05 -0.10 -0.04 1.64 1.48 1p1hA1 LEU 81 HD13 0.10 0.01 -0.24 -0.04 0.93 0.75 1p1hA1 LEU 81 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.91 1p1hA1 VAL 82 H -0.00 0.56 -0.14 -0.55 8.24 8.11 1p1hA1 VAL 82 HA 0.04 0.05 0.35 -0.75 4.13 3.81 1p1hA1 VAL 82 HB -0.01 0.10 0.12 -0.04 2.12 2.28 1p1hA1 VAL 82 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.83 1p1hA1 VAL 82 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.91 1p1hA1 ALA 83 H -0.01 0.43 -0.23 -0.55 8.40 8.04 1p1hA1 ALA 83 HA -0.02 0.02 0.41 -0.75 4.34 3.99 1p1hA1 ALA 83 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 1p1hA1 SER 84 H 0.00 0.60 -0.16 -0.55 8.46 8.36 1p1hA1 SER 84 HA -0.08 -0.01 0.40 -0.75 4.49 4.03 1p1hA1 SER 84 HB2 0.03 -0.03 0.02 -0.04 3.95 3.93 1p1hA1 SER 84 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 1p1hA1 VAL 85 H 0.06 0.46 -0.18 -0.55 8.24 8.03 1p1hA1 VAL 85 HA 0.13 -0.00 0.40 -0.75 4.13 3.90 1p1hA1 VAL 85 HB 0.08 0.06 0.16 -0.04 2.12 2.37 1p1hA1 VAL 85 HG13 0.05 0.03 -0.04 -0.04 0.97 0.98 1p1hA1 VAL 85 HG23 0.09 0.01 0.00 -0.04 0.95 1.01 1p1hA1 LEU 86 H 0.04 0.49 -0.07 -0.55 8.37 8.28 1p1hA1 LEU 86 HA 0.15 0.08 0.40 -0.75 4.35 4.23 1p1hA1 LEU 86 HB2 0.02 0.04 0.16 -0.04 1.64 1.82 1p1hA1 LEU 86 HB3 0.07 -0.04 -0.01 -0.04 1.64 1.61 1p1hA1 LEU 86 HG 0.05 0.14 0.09 -0.04 1.64 1.88 1p1hA1 LEU 86 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.79 1p1hA1 LEU 86 HD23 0.11 0.00 0.00 -0.04 0.89 0.96 1p1hA1 ALA 87 H -0.02 0.65 -0.07 -0.55 8.40 8.41 1p1hA1 ALA 87 HA -0.00 0.01 0.40 -0.75 4.34 3.99 1p1hA1 ALA 87 HB3 -0.10 0.00 0.09 -0.04 1.41 1.36 1p1hA1 ASN 88 H -0.10 0.53 -0.25 -0.55 8.53 8.16 1p1hA1 ASN 88 HA -0.13 0.03 0.46 -0.75 4.76 4.36 1p1hA1 ASN 88 HB2 -0.19 0.18 0.14 -0.04 2.88 2.98 1p1hA1 ASN 88 HB3 -0.18 -0.04 -0.09 -0.04 2.79 2.44 1p1hA1 ASN 88 HD21 -0.67 0.08 -0.08 -0.04 7.03 6.33 1p1hA1 ASN 88 HD22 -0.49 0.53 0.11 -0.04 7.74 7.85 1p1hA1 LYS 89 H -0.03 0.76 0.06 -0.55 8.42 8.65 1p1hA1 LYS 89 HA -0.10 -0.04 0.42 -0.75 4.32 3.85 1p1hA1 LYS 89 HB2 -0.08 0.01 0.24 -0.04 1.87 1.99 1p1hA1 LYS 89 HB3 -0.15 0.02 0.20 -0.04 1.79 1.82 1p1hA1 LYS 89 HG2 -0.75 -0.05 -0.20 -0.04 1.46 0.42 1p1hA1 LYS 89 HG3 -0.22 -0.05 0.09 -0.04 1.46 1.24 1p1hA1 LYS 89 HD2 -0.08 0.37 0.14 -0.04 1.69 2.07 1p1hA1 LYS 89 HD3 -0.10 -0.08 0.01 -0.04 1.68 1.46 1p1hA1 LYS 89 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 1p1hA1 LYS 89 HE3 -0.21 -0.07 -0.02 -0.04 2.99 2.64 1p1hA1 HIS 90 H 0.02 0.51 -0.34 -0.55 8.41 8.05 1p1hA1 HIS 90 HA -0.01 0.19 0.88 -0.75 4.63 4.93 1p1hA1 HIS 90 HB2 -0.02 0.13 0.09 -0.04 3.26 3.42 1p1hA1 HIS 90 HB3 -0.01 -0.08 0.16 -0.04 3.20 3.22 1p1hA1 HIS 90 HD2 -0.01 -0.02 -0.00 -0.04 6.97 6.90 1p1hA1 HIS 90 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 1p1hA1 ASN 91 H -0.01 0.47 -0.39 -0.55 8.53 8.05 1p1hA1 ASN 91 HA -0.01 0.03 0.35 -0.75 4.76 4.38 1p1hA1 ASN 91 HB2 0.02 0.07 -0.03 -0.04 2.88 2.89 1p1hA1 ASN 91 HB3 -0.00 -0.11 0.20 -0.04 2.79 2.84 1p1hA1 ASN 91 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.95 1p1hA1 ASN 91 HD22 0.00 -0.02 -0.13 -0.04 7.74 7.55 1p1hA1 VAL 92 H 0.03 0.58 -0.07 -0.55 8.24 8.23 1p1hA1 VAL 92 HA 0.04 0.09 0.61 -0.75 4.13 4.12 1p1hA1 VAL 92 HB 0.02 -0.12 0.22 -0.04 2.12 2.19 1p1hA1 VAL 92 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 1p1hA1 VAL 92 HG23 0.04 0.00 -0.09 -0.04 0.95 0.85 1p1hA1 GLU 93 H 0.04 0.24 0.28 -0.55 8.60 8.62 1p1hA1 GLU 93 HA 0.08 0.17 0.69 -0.75 4.29 4.47 1p1hA1 GLU 93 HB2 -0.08 -0.05 0.04 -0.04 2.09 1.95 1p1hA1 GLU 93 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.97 1p1hA1 GLU 93 HG2 0.00 0.13 0.16 -0.04 2.34 2.59 1p1hA1 GLU 93 HG3 0.01 -0.07 -0.05 -0.04 2.34 2.18 1p1hA1 PHE 94 H -0.39 0.51 0.37 -0.55 8.34 8.28 1p1hA1 PHE 94 HA -0.02 0.15 0.69 -0.75 4.62 4.68 1p1hA1 PHE 94 HB2 -0.02 -0.15 -0.11 -0.04 3.15 2.84 1p1hA1 PHE 94 HB3 -0.03 0.18 -0.23 -0.04 3.06 2.93 1p1hA1 PHE 94 HD2 -0.03 0.14 -0.17 -0.04 7.28 7.17 1p1hA1 PHE 94 HE2 -0.06 -0.02 -0.20 -0.04 7.38 7.06 1p1hA1 PHE 94 HZ -0.07 -0.00 -0.13 -0.04 7.32 7.07 1p1hA1 GLN 95 H 0.13 0.13 0.10 -0.55 8.47 8.28 1p1hA1 GLN 95 HA -0.06 0.18 0.71 -0.75 4.36 4.43 1p1hA1 GLN 95 HB2 0.06 -0.05 0.10 -0.04 2.15 2.22 1p1hA1 GLN 95 HB3 0.03 0.06 -0.04 -0.04 2.02 2.02 1p1hA1 GLN 95 HG2 0.01 -0.02 -0.10 -0.04 2.40 2.25 1p1hA1 GLN 95 HG3 0.02 0.03 -0.02 -0.04 2.39 2.38 1p1hA1 GLN 95 HE21 -0.02 -0.00 -0.03 -0.04 6.97 6.88 1p1hA1 GLN 95 HE22 -0.01 0.03 -0.05 -0.04 7.69 7.62 1p1hA1 THR 96 H -0.03 0.43 0.18 -0.55 8.28 8.31 1p1hA1 THR 96 HA 0.08 0.08 0.73 -0.75 4.39 4.53 1p1hA1 THR 96 HB 0.04 -0.08 0.14 -0.04 4.32 4.38 1p1hA1 THR 96 HG23 0.03 0.02 -0.23 -0.04 1.22 1.01 1p1hA1 LYS 97 H 0.03 0.18 0.16 -0.55 8.42 8.23 1p1hA1 LYS 97 HA 0.01 0.13 0.51 -0.75 4.32 4.21 1p1hA1 LYS 97 HB2 0.01 0.06 0.15 -0.04 1.87 2.05 1p1hA1 LYS 97 HB3 0.02 -0.02 0.14 -0.04 1.79 1.89 1p1hA1 LYS 97 HG2 0.02 -0.07 0.04 -0.04 1.46 1.41 1p1hA1 LYS 97 HG3 0.01 0.08 -0.33 -0.04 1.46 1.17 1p1hA1 LYS 97 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1p1hA1 LYS 97 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 1p1hA1 LYS 97 HE2 0.01 -0.00 0.03 -0.04 2.99 3.00 1p1hA1 LYS 97 HE3 0.02 -0.04 0.04 -0.04 2.99 2.97 1p1hA1 GLU 98 H -0.00 -0.01 -0.41 -0.55 8.60 7.63 1p1hA1 GLU 98 HA -0.01 0.20 0.76 -0.75 4.29 4.49 1p1hA1 GLU 98 HB2 -0.02 0.02 -0.03 -0.04 2.09 2.02 1p1hA1 GLU 98 HB3 -0.01 0.05 0.14 -0.04 1.99 2.12 1p1hA1 GLU 98 HG2 0.01 0.04 -0.00 -0.04 2.34 2.34 1p1hA1 GLU 98 HG3 0.00 0.03 -0.12 -0.04 2.34 2.22 1p1hA1 GLY 99 H -0.02 0.31 -0.38 -0.55 8.43 7.79 1p1hA1 GLY 99 HA2 -0.04 0.01 0.29 -0.51 4.01 3.76 1p1hA1 GLY 99 HA3 -0.04 0.23 0.73 -0.51 4.01 4.41 1p1hA1 VAL 100 H -0.07 0.11 0.15 -0.55 8.24 7.88 1p1hA1 VAL 100 HA -0.17 0.16 0.60 -0.75 4.13 3.97 1p1hA1 VAL 100 HB -0.08 -0.00 0.08 -0.04 2.12 2.08 1p1hA1 VAL 100 HG13 -0.11 0.01 -0.16 -0.04 0.97 0.66 1p1hA1 VAL 100 HG23 -0.05 -0.02 0.01 -0.04 0.95 0.85 1p1hA1 LYS 101 H -0.53 0.63 0.40 -0.55 8.42 8.37 1p1hA1 LYS 101 HA -0.25 0.19 0.97 -0.75 4.32 4.48 1p1hA1 LYS 101 HB2 -1.18 -0.06 0.00 -0.04 1.87 0.60 1p1hA1 LYS 101 HB3 -0.40 0.07 -0.04 -0.04 1.79 1.38 1p1hA1 LYS 101 HG2 -0.17 0.06 -0.13 -0.04 1.46 1.18 1p1hA1 LYS 101 HG3 -0.26 0.09 -0.45 -0.04 1.46 0.80 1p1hA1 LYS 101 HD2 -0.15 -0.08 -0.10 -0.04 1.69 1.32 1p1hA1 LYS 101 HD3 -0.09 0.02 -0.07 -0.04 1.68 1.50 1p1hA1 LYS 101 HE2 -0.06 -0.08 -0.15 -0.04 2.99 2.66 1p1hA1 LYS 101 HE3 0.00 -0.06 -0.06 -0.04 2.99 2.83 1p1hA1 GLN 102 H -0.17 0.16 0.14 -0.55 8.47 8.06 1p1hA1 GLN 102 HA -0.07 0.15 0.71 -0.75 4.36 4.40 1p1hA1 GLN 102 HB2 -0.09 -0.03 0.07 -0.04 2.15 2.06 1p1hA1 GLN 102 HB3 -0.06 0.12 0.04 -0.04 2.02 2.08 1p1hA1 GLN 102 HG2 -0.09 -0.09 -0.05 -0.04 2.40 2.13 1p1hA1 GLN 102 HG3 -0.05 0.02 -0.01 -0.04 2.39 2.31 1p1hA1 GLN 102 HE21 -0.05 0.01 -0.07 -0.04 6.97 6.82 1p1hA1 GLN 102 HE22 -0.07 -0.03 -0.16 -0.04 7.69 7.38 1p1hA1 PRO 103 HA 0.02 -0.01 0.43 -0.51 4.44 4.37 1p1hA1 PRO 103 HB2 -0.16 0.01 -0.19 -0.04 2.28 1.90 1p1hA1 PRO 103 HB3 0.01 0.02 -0.04 -0.04 2.02 1.98 1p1hA1 PRO 103 HG2 -0.07 0.02 -0.06 -0.04 2.03 1.88 1p1hA1 PRO 103 HG3 -0.01 0.22 -0.18 -0.04 2.03 2.02 1p1hA1 PRO 103 HD2 -0.00 0.05 -0.02 -0.04 3.68 3.66 1p1hA1 PRO 103 HD3 0.14 0.33 -0.22 -0.04 3.65 3.86 1p1hA1 ASN 104 H -0.26 0.26 0.23 -0.55 8.53 8.22 1p1hA1 ASN 104 HA -0.30 0.18 0.49 -0.75 4.76 4.37 1p1hA1 ASN 104 HB2 -0.40 -0.10 0.12 -0.04 2.88 2.46 1p1hA1 ASN 104 HB3 -0.41 0.23 -0.18 -0.04 2.79 2.38 1p1hA1 ASN 104 HD21 -0.82 -0.05 -0.04 -0.04 7.03 6.08 1p1hA1 ASN 104 HD22 -0.69 0.15 -0.11 -0.04 7.74 7.05 1p1hA1 TYR 105 H 0.04 0.20 0.03 -0.55 8.29 8.01 1p1hA1 TYR 105 HA -0.00 0.24 0.83 -0.75 4.56 4.87 1p1hA1 TYR 105 HB2 0.03 0.03 0.04 -0.04 3.06 3.11 1p1hA1 TYR 105 HB3 0.01 -0.08 0.14 -0.04 2.98 3.02 1p1hA1 TYR 105 HD2 -0.03 0.01 -0.06 -0.04 7.15 7.03 1p1hA1 TYR 105 HE2 -0.08 0.02 -0.17 -0.04 6.85 6.57 1p1hA1 PHE 106 H 0.03 0.09 -0.19 -0.55 8.34 7.72 1p1hA1 PHE 106 HA 0.05 0.05 0.42 -0.75 4.62 4.38 1p1hA1 PHE 106 HB2 0.04 0.01 0.03 -0.04 3.15 3.19 1p1hA1 PHE 106 HB3 0.03 0.01 -0.00 -0.04 3.06 3.06 1p1hA1 PHE 106 HD2 0.03 -0.05 -0.03 -0.04 7.28 7.19 1p1hA1 PHE 106 HE2 0.01 0.03 -0.01 -0.04 7.38 7.37 1p1hA1 PHE 106 HZ 0.00 0.04 -0.01 -0.04 7.32 7.31 1p1hA1 GLY 107 H 0.12 0.16 0.14 -0.55 8.43 8.30 1p1hA1 GLY 107 HA2 0.09 -0.02 0.30 -0.51 4.01 3.87 1p1hA1 GLY 107 HA3 0.12 0.22 0.71 -0.51 4.01 4.56 1p1hA1 SER 108 H 0.13 0.35 -0.09 -0.55 8.46 8.31 1p1hA1 SER 108 HA 0.07 0.17 0.79 -0.75 4.49 4.77 1p1hA1 SER 108 HB2 0.05 0.06 0.04 -0.04 3.95 4.06 1p1hA1 SER 108 HB3 0.09 0.20 0.17 -0.04 3.93 4.35 1p1hA1 MET 109 H 0.06 0.24 0.11 -0.55 8.47 8.32 1p1hA1 MET 109 HA -0.11 0.10 0.47 -0.75 4.52 4.22 1p1hA1 MET 109 HB2 -0.14 0.04 0.03 -0.04 2.15 2.04 1p1hA1 MET 109 HB3 -0.05 -0.01 0.10 -0.04 2.03 2.02 1p1hA1 MET 109 HG2 -1.10 0.05 -0.41 -0.04 2.63 1.13 1p1hA1 MET 109 HG3 -0.42 -0.01 -0.03 -0.04 2.56 2.06 1p1hA1 MET 109 HE3 -1.06 -0.01 -0.05 -0.04 2.10 0.95 1p1hA1 THR 110 H -0.15 0.07 -0.02 -0.55 8.28 7.63 1p1hA1 THR 110 HA -0.25 0.14 0.35 -0.75 4.39 3.88 1p1hA1 THR 110 HB 0.07 0.13 -0.03 -0.04 4.32 4.45 1p1hA1 THR 110 HG23 -0.05 -0.00 -0.00 -0.04 1.22 1.13 1p1hA1 GLN 111 H -0.05 -0.10 -0.48 -0.55 8.47 7.30 1p1hA1 GLN 111 HA 0.01 0.28 0.80 -0.75 4.36 4.70 1p1hA1 GLN 111 HB2 0.04 -0.01 0.03 -0.04 2.15 2.16 1p1hA1 GLN 111 HB3 0.09 0.01 -0.03 -0.04 2.02 2.05 1p1hA1 GLN 111 HG2 -0.22 -0.09 -0.08 -0.04 2.40 1.96 1p1hA1 GLN 111 HG3 -0.52 -0.01 -0.02 -0.04 2.39 1.80 1p1hA1 GLN 111 HE21 -0.09 0.08 -0.01 -0.04 6.97 6.90 1p1hA1 GLN 111 HE22 -0.07 -0.04 -0.00 -0.04 7.69 7.54 1p1hA1 CYS 112 H 0.02 0.40 -0.05 -0.55 8.50 8.33 1p1hA1 CYS 112 HA 0.07 0.32 1.12 -0.75 4.58 5.34 1p1hA1 CYS 112 HB2 0.07 0.02 0.10 -0.04 2.97 3.12 1p1hA1 CYS 112 HB3 0.02 -0.04 0.14 -0.04 2.97 3.05 1p1hA1 SER 113 H -0.01 0.33 0.02 -0.55 8.46 8.26 1p1hA1 SER 113 HA -0.01 0.17 0.92 -0.75 4.49 4.82 1p1hA1 SER 113 HB2 -0.02 -0.03 0.15 -0.04 3.95 4.01 1p1hA1 SER 113 HB3 -0.07 -0.12 0.08 -0.04 3.93 3.78 1p1hA1 THR 114 H 0.06 0.15 0.15 -0.55 8.28 8.10 1p1hA1 THR 114 HA 0.14 0.18 0.95 -0.75 4.39 4.90 1p1hA1 THR 114 HB 0.21 0.01 -0.14 -0.04 4.32 4.36 1p1hA1 THR 114 HG23 0.05 0.00 -0.40 -0.04 1.22 0.82 1p1hA1 LEU 115 H 0.13 0.74 0.25 -0.55 8.37 8.95 1p1hA1 LEU 115 HA 0.12 0.10 0.82 -0.75 4.35 4.64 1p1hA1 LEU 115 HB2 -0.03 0.07 -0.08 -0.04 1.64 1.56 1p1hA1 LEU 115 HB3 -0.04 0.06 -0.07 -0.04 1.64 1.55 1p1hA1 LEU 115 HG 0.18 -0.09 -0.41 -0.04 1.64 1.28 1p1hA1 LEU 115 HD13 -0.31 0.03 -0.05 -0.04 0.93 0.56 1p1hA1 LEU 115 HD23 0.15 0.03 -0.01 -0.04 0.89 1.02 1p1hA1 LYS 116 H -0.16 0.13 0.09 -0.55 8.42 7.93 1p1hA1 LYS 116 HA -0.72 0.13 0.64 -0.75 4.32 3.62 1p1hA1 LYS 116 HB2 -0.85 -0.03 0.04 -0.04 1.87 0.99 1p1hA1 LYS 116 HB3 -0.27 -0.01 0.14 -0.04 1.79 1.61 1p1hA1 LYS 116 HG2 -0.25 0.02 -0.25 -0.04 1.46 0.94 1p1hA1 LYS 116 HG3 -0.52 -0.03 0.01 -0.04 1.46 0.87 1p1hA1 LYS 116 HD2 -0.18 -0.02 -0.02 -0.04 1.69 1.43 1p1hA1 LYS 116 HD3 -0.14 -0.03 -0.04 -0.04 1.68 1.42 1p1hA1 LYS 116 HE2 -0.10 -0.02 -0.12 -0.04 2.99 2.71 1p1hA1 LYS 116 HE3 -0.10 0.04 -0.02 -0.04 2.99 2.87 1p1hA1 LEU 117 H -0.19 0.65 0.43 -0.55 8.37 8.72 1p1hA1 LEU 117 HA -0.09 0.14 0.57 -0.75 4.35 4.22 1p1hA1 LEU 117 HB2 -0.06 0.00 0.02 -0.04 1.64 1.55 1p1hA1 LEU 117 HB3 -0.05 -0.00 -0.04 -0.04 1.64 1.51 1p1hA1 LEU 117 HG -0.05 -0.01 -0.09 -0.04 1.64 1.44 1p1hA1 LEU 117 HD13 -0.03 -0.00 -0.14 -0.04 0.93 0.72 1p1hA1 LEU 117 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.66 1p1hA1 GLY 118 H -0.14 0.22 0.13 -0.55 8.43 8.10 1p1hA1 GLY 118 HA2 -0.07 0.02 0.23 -0.51 4.01 3.68 1p1hA1 GLY 118 HA3 -0.05 0.14 0.55 -0.51 4.01 4.14 1p1hA1 ILE 119 H -0.03 0.32 0.16 -0.55 8.25 8.16 1p1hA1 ILE 119 HA -0.02 0.30 0.74 -0.75 4.18 4.45 1p1hA1 ILE 119 HB -0.00 -0.11 -0.30 -0.04 1.89 1.44 1p1hA1 ILE 119 HG12 -0.01 -0.09 0.03 -0.04 1.49 1.37 1p1hA1 ILE 119 HG13 -0.00 0.15 -0.22 -0.04 1.21 1.10 1p1hA1 ILE 119 HG23 -0.02 -0.03 -0.42 -0.04 0.93 0.43 1p1hA1 ILE 119 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.76 1p1hA1 ASP 120 H 0.01 0.27 0.06 -0.55 8.40 8.18 1p1hA1 ASP 120 HA 0.00 0.28 0.82 -0.75 4.63 4.98 1p1hA1 ASP 120 HB2 0.01 -0.09 0.23 -0.04 2.71 2.81 1p1hA1 ASP 120 HB3 0.01 0.10 0.03 -0.04 2.70 2.80 1p1hA1 ALA 121 H 0.01 0.14 0.16 -0.55 8.40 8.15 1p1hA1 ALA 121 HA 0.01 0.20 0.52 -0.75 4.34 4.32 1p1hA1 ALA 121 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 1p1hA1 GLU 122 H 0.01 0.03 -0.01 -0.55 8.60 8.08 1p1hA1 GLU 122 HA 0.01 0.21 0.60 -0.75 4.29 4.36 1p1hA1 GLU 122 HB2 0.01 -0.08 0.06 -0.04 2.09 2.03 1p1hA1 GLU 122 HB3 0.01 0.06 0.11 -0.04 1.99 2.13 1p1hA1 GLU 122 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 1p1hA1 GLU 122 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 1p1hA1 GLY 123 H 0.01 0.10 -0.64 -0.55 8.43 7.35 1p1hA1 GLY 123 HA2 0.01 0.07 0.14 -0.51 4.01 3.73 1p1hA1 GLY 123 HA3 0.01 0.20 0.48 -0.51 4.01 4.20 1p1hA1 ASN 124 H 0.02 -0.09 -0.21 -0.55 8.53 7.70 1p1hA1 ASN 124 HA 0.03 0.18 0.71 -0.75 4.76 4.92 1p1hA1 ASN 124 HB2 0.04 0.08 0.02 -0.04 2.88 2.98 1p1hA1 ASN 124 HB3 0.02 0.06 -0.03 -0.04 2.79 2.80 1p1hA1 ASN 124 HD21 0.02 -0.05 -0.01 -0.04 7.03 6.94 1p1hA1 ASN 124 HD22 0.02 0.10 -0.06 -0.04 7.74 7.76 1p1hA1 ASP 125 H 0.05 0.09 0.14 -0.55 8.40 8.14 1p1hA1 ASP 125 HA -0.02 0.28 0.51 -0.75 4.63 4.64 1p1hA1 ASP 125 HB2 0.24 -0.04 0.04 -0.04 2.71 2.91 1p1hA1 ASP 125 HB3 -0.10 0.00 -0.01 -0.04 2.70 2.56 1p1hA1 VAL 126 H -0.10 0.58 0.27 -0.55 8.24 8.44 1p1hA1 VAL 126 HA 0.08 0.15 0.86 -0.75 4.13 4.46 1p1hA1 VAL 126 HB -0.04 -0.09 -0.10 -0.04 2.12 1.86 1p1hA1 VAL 126 HG13 0.01 0.02 -0.17 -0.04 0.97 0.79 1p1hA1 VAL 126 HG23 0.01 0.02 -0.25 -0.04 0.95 0.70 1p1hA1 TYR 127 H 0.24 0.20 0.09 -0.55 8.29 8.27 1p1hA1 TYR 127 HA -0.00 0.25 0.98 -0.75 4.56 5.03 1p1hA1 TYR 127 HB2 0.00 -0.00 -0.03 -0.04 3.06 2.99 1p1hA1 TYR 127 HB3 0.00 0.02 -0.18 -0.04 2.98 2.78 1p1hA1 TYR 127 HD2 0.00 0.01 -0.41 -0.04 7.15 6.70 1p1hA1 TYR 127 HE2 -0.00 0.01 -0.14 -0.04 6.85 6.68 1p1hA1 ALA 128 H 0.07 0.67 0.33 -0.55 8.40 8.91 1p1hA1 ALA 128 HA 0.05 0.20 0.82 -0.75 4.34 4.66 1p1hA1 ALA 128 HB3 -0.00 0.02 -0.10 -0.04 1.41 1.29 1p1hA1 PRO 129 HA 0.09 0.15 0.49 -0.51 4.44 4.66 1p1hA1 PRO 129 HB2 0.04 0.00 -0.05 -0.04 2.28 2.23 1p1hA1 PRO 129 HB3 0.06 0.11 0.03 -0.04 2.02 2.17 1p1hA1 PRO 129 HG2 0.03 0.13 0.02 -0.04 2.03 2.17 1p1hA1 PRO 129 HG3 0.04 0.02 0.00 -0.04 2.03 2.05 1p1hA1 PRO 129 HD2 0.02 0.14 0.08 -0.04 3.68 3.89 1p1hA1 PRO 129 HD3 0.04 0.12 0.16 -0.04 3.65 3.93 1p1hA1 PHE 130 H 0.20 0.62 0.22 -0.55 8.34 8.83 1p1hA1 PHE 130 HA -0.04 0.00 0.27 -0.75 4.62 4.10 1p1hA1 PHE 130 HB2 -0.02 -0.02 -0.13 -0.04 3.15 2.94 1p1hA1 PHE 130 HB3 -0.02 0.10 0.07 -0.04 3.06 3.17 1p1hA1 PHE 130 HD2 -0.05 0.04 -0.20 -0.04 7.28 7.02 1p1hA1 PHE 130 HE2 -0.08 -0.01 -0.13 -0.04 7.38 7.12 1p1hA1 PHE 130 HZ -0.04 -0.00 -0.11 -0.04 7.32 7.13 1p1hA1 ASN 131 H 0.14 0.15 -0.26 -0.55 8.53 8.01 1p1hA1 ASN 131 HA -0.08 0.15 0.68 -0.75 4.76 4.76 1p1hA1 ASN 131 HB2 0.02 0.01 0.13 -0.04 2.88 3.00 1p1hA1 ASN 131 HB3 0.12 0.01 0.05 -0.04 2.79 2.93 1p1hA1 ASN 131 HD21 0.03 -0.04 0.01 -0.04 7.03 6.99 1p1hA1 ASN 131 HD22 0.01 -0.07 -0.04 -0.04 7.74 7.60 1p1hA1 SER 132 H -0.04 0.50 -0.53 -0.55 8.46 7.84 1p1hA1 SER 132 HA -0.01 0.27 0.71 -0.75 4.49 4.70 1p1hA1 SER 132 HB2 -0.01 0.02 -0.24 -0.04 3.95 3.68 1p1hA1 SER 132 HB3 0.01 -0.08 -0.11 -0.04 3.93 3.71 1p1hA1 LEU 133 H -0.13 0.15 -0.20 -0.55 8.37 7.65 1p1hA1 LEU 133 HA -0.06 0.02 0.46 -0.75 4.35 4.02 1p1hA1 LEU 133 HB2 -0.23 0.05 0.07 -0.04 1.64 1.49 1p1hA1 LEU 133 HB3 -0.15 0.05 -0.15 -0.04 1.64 1.36 1p1hA1 LEU 133 HG -0.10 -0.02 -0.12 -0.04 1.64 1.37 1p1hA1 LEU 133 HD13 -0.12 -0.01 -0.19 -0.04 0.93 0.57 1p1hA1 LEU 133 HD23 -0.19 0.01 -0.19 -0.04 0.89 0.47 1p1hA1 LEU 134 H -0.13 0.13 -0.06 -0.55 8.37 7.77 1p1hA1 LEU 134 HA 0.06 0.21 0.73 -0.75 4.35 4.58 1p1hA1 LEU 134 HB2 0.05 -0.07 -0.08 -0.04 1.64 1.49 1p1hA1 LEU 134 HB3 0.27 0.10 -0.05 -0.04 1.64 1.92 1p1hA1 LEU 134 HG -0.04 -0.10 -0.45 -0.04 1.64 1.00 1p1hA1 LEU 134 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.79 1p1hA1 LEU 134 HD23 0.07 0.04 -0.09 -0.04 0.89 0.87 1p1hA1 PRO 135 HA 0.06 0.04 0.45 -0.51 4.44 4.48 1p1hA1 PRO 135 HB2 0.07 0.02 -0.02 -0.04 2.28 2.32 1p1hA1 PRO 135 HB3 0.05 -0.02 0.10 -0.04 2.02 2.12 1p1hA1 PRO 135 HG2 0.11 0.05 0.07 -0.04 2.03 2.22 1p1hA1 PRO 135 HG3 0.07 0.06 0.13 -0.04 2.03 2.25 1p1hA1 PRO 135 HD2 0.13 0.06 0.14 -0.04 3.68 3.97 1p1hA1 PRO 135 HD3 0.08 0.11 0.13 -0.04 3.65 3.92 1p1hA1 MET 136 H 0.06 0.24 0.23 -0.55 8.47 8.46 1p1hA1 MET 136 HA 0.21 0.16 0.86 -0.75 4.52 5.00 1p1hA1 MET 136 HB2 0.04 -0.01 -0.01 -0.04 2.15 2.13 1p1hA1 MET 136 HB3 0.07 -0.06 0.02 -0.04 2.03 2.02 1p1hA1 MET 136 HG2 -0.07 0.05 -0.28 -0.04 2.63 2.30 1p1hA1 MET 136 HG3 -0.05 0.33 -0.13 -0.04 2.56 2.68 1p1hA1 MET 136 HE3 -0.56 -0.01 -0.11 -0.04 2.10 1.38 1p1hA1 VAL 137 H 0.13 0.12 0.09 -0.55 8.24 8.03 1p1hA1 VAL 137 HA 0.06 0.15 0.51 -0.75 4.13 4.09 1p1hA1 VAL 137 HB 0.12 0.05 -0.01 -0.04 2.12 2.24 1p1hA1 VAL 137 HG13 0.22 -0.02 -0.07 -0.04 0.97 1.06 1p1hA1 VAL 137 HG23 0.17 0.04 -0.20 -0.04 0.95 0.93 1p1hA1 SER 138 H -0.01 0.20 0.13 -0.55 8.46 8.24 1p1hA1 SER 138 HA -0.16 0.20 0.65 -0.75 4.49 4.42 1p1hA1 SER 138 HB2 -0.05 0.14 0.07 -0.04 3.95 4.06 1p1hA1 SER 138 HB3 -0.06 0.05 0.12 -0.04 3.93 4.00 1p1hA1 PRO 139 HA -2.64 0.10 0.36 -0.51 4.44 1.75 1p1hA1 PRO 139 HB2 -0.66 0.03 -0.04 -0.04 2.28 1.58 1p1hA1 PRO 139 HB3 -0.86 0.00 0.07 -0.04 2.02 1.19 1p1hA1 PRO 139 HG2 -1.02 0.04 0.02 -0.04 2.03 1.03 1p1hA1 PRO 139 HG3 -1.13 -0.01 0.02 -0.04 2.03 0.86 1p1hA1 PRO 139 HD2 -0.35 0.13 0.20 -0.04 3.68 3.62 1p1hA1 PRO 139 HD3 -0.43 0.20 0.13 -0.04 3.65 3.50 1p1hA1 ASN 140 H -0.23 0.07 -0.42 -0.55 8.53 7.40 1p1hA1 ASN 140 HA -0.03 0.08 0.42 -0.75 4.76 4.47 1p1hA1 ASN 140 HB2 -0.05 -0.01 -0.02 -0.04 2.88 2.76 1p1hA1 ASN 140 HB3 -0.05 0.08 0.06 -0.04 2.79 2.84 1p1hA1 ASN 140 HD21 0.08 -0.00 -0.09 -0.04 7.03 6.98 1p1hA1 ASN 140 HD22 0.01 0.04 -0.03 -0.04 7.74 7.72 1p1hA1 ASP 141 H -0.16 0.50 -0.49 -0.55 8.40 7.71 1p1hA1 ASP 141 HA 0.02 0.21 0.82 -0.75 4.63 4.92 1p1hA1 ASP 141 HB2 0.04 0.02 0.06 -0.04 2.71 2.79 1p1hA1 ASP 141 HB3 0.06 0.07 0.21 -0.04 2.70 3.00 1p1hA1 PHE 142 H 0.04 0.38 -0.35 -0.55 8.34 7.85 1p1hA1 PHE 142 HA 0.02 0.21 0.63 -0.75 4.62 4.72 1p1hA1 PHE 142 HB2 0.01 0.09 0.10 -0.04 3.15 3.31 1p1hA1 PHE 142 HB3 0.01 -0.08 -0.13 -0.04 3.06 2.83 1p1hA1 PHE 142 HD2 -0.02 -0.01 -0.19 -0.04 7.28 7.02 1p1hA1 PHE 142 HE2 -0.05 -0.03 -0.21 -0.04 7.38 7.04 1p1hA1 PHE 142 HZ -0.08 -0.01 -0.18 -0.04 7.32 7.01 1p1hA1 VAL 143 H 0.15 0.78 0.26 -0.55 8.24 8.88 1p1hA1 VAL 143 HA 0.12 0.11 0.73 -0.75 4.13 4.34 1p1hA1 VAL 143 HB 0.07 -0.06 0.03 -0.04 2.12 2.12 1p1hA1 VAL 143 HG13 0.07 0.00 -0.10 -0.04 0.97 0.90 1p1hA1 VAL 143 HG23 0.03 0.04 -0.18 -0.04 0.95 0.80 1p1hA1 VAL 144 H 0.11 0.20 0.04 -0.55 8.24 8.03 1p1hA1 VAL 144 HA -0.00 0.29 1.13 -0.75 4.13 4.79 1p1hA1 VAL 144 HB 0.03 -0.02 0.05 -0.04 2.12 2.14 1p1hA1 VAL 144 HG13 -0.07 -0.02 -0.11 -0.04 0.97 0.73 1p1hA1 VAL 144 HG23 0.11 0.01 -0.21 -0.04 0.95 0.81 1p1hA1 SER 145 H -0.35 0.82 0.48 -0.55 8.46 8.87 1p1hA1 SER 145 HA -0.23 0.13 0.62 -0.75 4.49 4.26 1p1hA1 SER 145 HB2 -0.25 0.10 -0.16 -0.04 3.95 3.59 1p1hA1 SER 145 HB3 -1.17 -0.00 0.04 -0.04 3.93 2.75 1p1hA1 GLY 146 H -0.60 0.30 0.26 -0.55 8.43 7.85 1p1hA1 GLY 146 HA2 -1.10 -0.01 0.33 -0.51 4.01 2.73 1p1hA1 GLY 146 HA3 -0.38 0.18 0.89 -0.51 4.01 4.19 1p1hA1 TRP 147 H 0.13 0.48 0.40 -0.55 7.97 8.43 1p1hA1 TRP 147 HA -0.06 0.39 0.98 -0.75 4.62 5.18 1p1hA1 TRP 147 HB2 -0.13 -0.21 0.04 -0.04 3.23 2.88 1p1hA1 TRP 147 HB3 0.04 0.08 -0.12 -0.04 3.23 3.19 1p1hA1 TRP 147 HD1 0.08 0.45 -0.09 -0.04 7.22 7.61 1p1hA1 TRP 147 HE1 0.06 0.04 -0.06 -0.04 10.20 10.20 1p1hA1 TRP 147 HE3 -0.18 -0.07 -0.26 -0.04 7.59 7.04 1p1hA1 TRP 147 HZ2 0.08 0.11 -0.08 -0.04 7.44 7.50 1p1hA1 TRP 147 HZ3 -0.02 0.06 -0.29 -0.04 7.13 6.83 1p1hA1 TRP 147 HH2 0.09 0.09 -0.13 -0.04 7.19 7.20 1p1hA1 ASP 148 H 0.12 0.90 0.11 -0.55 8.40 8.98 1p1hA1 ASP 148 HA -0.06 -0.14 0.55 -0.75 4.63 4.23 1p1hA1 ASP 148 HB2 -0.06 -0.04 -0.27 -0.04 2.71 2.30 1p1hA1 ASP 148 HB3 -0.04 0.48 0.01 -0.04 2.70 3.12 1p1hA1 ILE 149 H -0.07 0.06 0.08 -0.55 8.25 7.77 1p1hA1 ILE 149 HA -0.02 0.20 0.40 -0.75 4.18 4.01 1p1hA1 ILE 149 HB -0.24 -0.03 0.01 -0.04 1.89 1.58 1p1hA1 ILE 149 HG12 -0.12 -0.11 0.04 -0.04 1.49 1.27 1p1hA1 ILE 149 HG13 -0.14 0.11 -0.28 -0.04 1.21 0.87 1p1hA1 ILE 149 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1p1hA1 ILE 149 HD13 -0.23 0.01 -0.08 -0.04 0.88 0.53 1p1hA1 ASN 150 H -0.06 -0.04 -0.42 -0.55 8.53 7.47 1p1hA1 ASN 150 HA -0.05 0.22 0.90 -0.75 4.76 5.07 1p1hA1 ASN 150 HB2 -0.06 -0.02 -0.06 -0.04 2.88 2.70 1p1hA1 ASN 150 HB3 -0.05 -0.06 0.01 -0.04 2.79 2.65 1p1hA1 ASN 150 HD21 -0.03 -0.02 0.04 -0.04 7.03 6.99 1p1hA1 ASN 150 HD22 -0.05 0.19 0.17 -0.04 7.74 8.01 1p1hA1 ASN 151 H -0.02 0.16 0.03 -0.55 8.53 8.15 1p1hA1 ASN 151 HA -0.02 0.29 0.56 -0.75 4.76 4.83 1p1hA1 ASN 151 HB2 -0.01 0.04 0.09 -0.04 2.88 2.97 1p1hA1 ASN 151 HB3 -0.00 0.04 -0.02 -0.04 2.79 2.76 1p1hA1 ASN 151 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.95 1p1hA1 ASN 151 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 1p1hA1 ALA 152 H -0.03 -0.05 -0.28 -0.55 8.40 7.49 1p1hA1 ALA 152 HA -0.01 -0.01 0.38 -0.75 4.34 3.94 1p1hA1 ALA 152 HB3 -0.03 -0.02 -0.01 -0.04 1.41 1.31 1p1hA1 ASP 153 H 0.00 -0.01 0.23 -0.55 8.40 8.08 1p1hA1 ASP 153 HA -0.01 0.30 0.69 -0.75 4.63 4.85 1p1hA1 ASP 153 HB2 0.02 0.27 0.24 -0.04 2.71 3.20 1p1hA1 ASP 153 HB3 0.01 0.07 0.17 -0.04 2.70 2.91 1p1hA1 LEU 154 H -0.00 0.73 0.32 -0.55 8.37 8.87 1p1hA1 LEU 154 HA -0.03 0.01 0.35 -0.75 4.35 3.92 1p1hA1 LEU 154 HB2 -0.00 0.22 0.24 -0.04 1.64 2.06 1p1hA1 LEU 154 HB3 -0.01 -0.07 0.07 -0.04 1.64 1.59 1p1hA1 LEU 154 HG -0.03 0.04 -0.04 -0.04 1.64 1.56 1p1hA1 LEU 154 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 1p1hA1 LEU 154 HD23 -0.05 0.02 -0.22 -0.04 0.89 0.60 1p1hA1 TYR 155 H 0.11 0.25 -0.47 -0.55 8.29 7.64 1p1hA1 TYR 155 HA -0.05 0.12 0.48 -0.75 4.56 4.35 1p1hA1 TYR 155 HB2 -0.05 0.07 -0.08 -0.04 3.06 2.96 1p1hA1 TYR 155 HB3 -0.04 -0.02 -0.00 -0.04 2.98 2.88 1p1hA1 TYR 155 HD2 -0.05 0.03 -0.05 -0.04 7.15 7.03 1p1hA1 TYR 155 HE2 -0.07 0.02 -0.14 -0.04 6.85 6.62 1p1hA1 GLU 156 H 0.02 0.16 -0.13 -0.55 8.60 8.11 1p1hA1 GLU 156 HA -0.29 0.03 0.35 -0.75 4.29 3.63 1p1hA1 GLU 156 HB2 -0.04 0.13 0.06 -0.04 2.09 2.20 1p1hA1 GLU 156 HB3 -0.06 -0.01 0.02 -0.04 1.99 1.90 1p1hA1 GLU 156 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 1p1hA1 GLU 156 HG3 0.08 -0.04 0.07 -0.04 2.34 2.42 1p1hA1 ALA 157 H -0.07 0.50 -0.38 -0.55 8.40 7.91 1p1hA1 ALA 157 HA -0.07 0.01 0.35 -0.75 4.34 3.88 1p1hA1 ALA 157 HB3 -0.05 0.08 -0.03 -0.04 1.41 1.37 1p1hA1 MET 158 H -0.12 0.50 -0.31 -0.55 8.47 7.99 1p1hA1 MET 158 HA -0.08 -0.08 0.35 -0.75 4.52 3.96 1p1hA1 MET 158 HB2 -0.18 0.24 0.19 -0.04 2.15 2.36 1p1hA1 MET 158 HB3 -0.11 -0.12 -0.06 -0.04 2.03 1.71 1p1hA1 MET 158 HG2 -0.06 -0.13 -0.03 -0.04 2.63 2.37 1p1hA1 MET 158 HG3 -0.04 0.35 0.13 -0.04 2.56 2.95 1p1hA1 MET 158 HE3 0.08 0.02 -0.02 -0.04 2.10 2.13 1p1hA1 GLN 159 H -0.29 0.52 -0.17 -0.55 8.47 7.98 1p1hA1 GLN 159 HA -0.12 -0.01 0.38 -0.75 4.36 3.85 1p1hA1 GLN 159 HB2 -0.24 0.16 0.15 -0.04 2.15 2.18 1p1hA1 GLN 159 HB3 -0.13 -0.02 -0.04 -0.04 2.02 1.79 1p1hA1 GLN 159 HG2 -0.20 -0.04 0.01 -0.04 2.40 2.13 1p1hA1 GLN 159 HG3 -0.70 0.09 0.00 -0.04 2.39 1.74 1p1hA1 GLN 159 HE21 0.07 -0.00 -0.04 -0.04 6.97 6.95 1p1hA1 GLN 159 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.57 1p1hA1 ARG 160 H -0.11 0.53 -0.23 -0.55 8.46 8.10 1p1hA1 ARG 160 HA -0.05 0.03 0.44 -0.75 4.34 4.01 1p1hA1 ARG 160 HB2 -0.05 -0.01 0.09 -0.04 1.90 1.88 1p1hA1 ARG 160 HB3 -0.06 0.15 0.16 -0.04 1.80 2.01 1p1hA1 ARG 160 HG2 -0.03 -0.07 -0.24 -0.04 1.67 1.29 1p1hA1 ARG 160 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.60 1p1hA1 ARG 160 HD2 -0.02 -0.09 -0.03 -0.04 3.22 3.04 1p1hA1 ARG 160 HD3 -0.03 0.00 -0.02 -0.04 3.22 3.13 1p1hA1 SER 161 H -0.06 0.52 -0.20 -0.55 8.46 8.18 1p1hA1 SER 161 HA -0.02 -0.04 0.52 -0.75 4.49 4.20 1p1hA1 SER 161 HB2 -0.04 0.10 0.13 -0.04 3.95 4.09 1p1hA1 SER 161 HB3 -0.02 -0.19 0.06 -0.04 3.93 3.73 1p1hA1 GLN 162 H -0.04 0.52 -0.15 -0.55 8.47 8.26 1p1hA1 GLN 162 HA -0.01 0.08 0.28 -0.75 4.36 3.95 1p1hA1 GLN 162 HB2 -0.01 -0.00 0.02 -0.04 2.15 2.12 1p1hA1 GLN 162 HB3 -0.00 -0.05 0.16 -0.04 2.02 2.09 1p1hA1 GLN 162 HG2 -0.01 0.17 0.00 -0.04 2.40 2.52 1p1hA1 GLN 162 HG3 -0.02 0.14 -0.48 -0.04 2.39 1.99 1p1hA1 GLN 162 HE21 -0.02 -0.06 0.01 -0.04 6.97 6.86 1p1hA1 GLN 162 HE22 -0.02 0.09 0.02 -0.04 7.69 7.74 1p1hA1 VAL 163 H -0.02 0.07 -0.24 -0.55 8.24 7.49 1p1hA1 VAL 163 HA -0.00 0.13 0.77 -0.75 4.13 4.28 1p1hA1 VAL 163 HB -0.03 0.02 0.01 -0.04 2.12 2.09 1p1hA1 VAL 163 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 1p1hA1 VAL 163 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.80 1p1hA1 LEU 164 H -0.04 0.06 0.01 -0.55 8.37 7.85 1p1hA1 LEU 164 HA -0.05 0.16 0.72 -0.75 4.35 4.42 1p1hA1 LEU 164 HB2 -0.09 0.02 -0.05 -0.04 1.64 1.47 1p1hA1 LEU 164 HB3 -0.16 0.03 -0.03 -0.04 1.64 1.44 1p1hA1 LEU 164 HG -0.06 -0.13 -0.07 -0.04 1.64 1.33 1p1hA1 LEU 164 HD13 -0.10 0.03 -0.08 -0.04 0.93 0.74 1p1hA1 LEU 164 HD23 -0.10 0.03 -0.11 -0.04 0.89 0.67 1p1hA1 GLU 165 H -0.06 0.15 0.11 -0.55 8.60 8.25 1p1hA1 GLU 165 HA 0.06 0.07 0.37 -0.75 4.29 4.04 1p1hA1 GLU 165 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.14 1p1hA1 GLU 165 HB3 0.15 -0.01 0.06 -0.04 1.99 2.15 1p1hA1 GLU 165 HG2 0.11 0.02 0.10 -0.04 2.34 2.53 1p1hA1 GLU 165 HG3 0.35 0.08 0.01 -0.04 2.34 2.74 1p1hA1 TYR 166 H 0.17 0.16 0.20 -0.55 8.29 8.27 1p1hA1 TYR 166 HA 0.00 0.13 0.38 -0.75 4.56 4.32 1p1hA1 TYR 166 HB2 0.01 0.06 0.16 -0.04 3.06 3.25 1p1hA1 TYR 166 HB3 0.02 -0.04 0.15 -0.04 2.98 3.07 1p1hA1 TYR 166 HD2 0.01 0.00 -0.06 -0.04 7.15 7.07 1p1hA1 TYR 166 HE2 0.03 0.03 -0.04 -0.04 6.85 6.83 1p1hA1 ASP 167 H 0.15 0.13 -0.14 -0.55 8.40 8.00 1p1hA1 ASP 167 HA -0.06 0.08 0.41 -0.75 4.63 4.31 1p1hA1 ASP 167 HB2 0.14 0.00 0.11 -0.04 2.71 2.92 1p1hA1 ASP 167 HB3 0.16 0.21 0.13 -0.04 2.70 3.16 1p1hA1 LEU 168 H -0.05 0.19 -0.36 -0.55 8.37 7.60 1p1hA1 LEU 168 HA -0.10 0.15 0.48 -0.75 4.35 4.12 1p1hA1 LEU 168 HB2 -0.86 -0.02 0.01 -0.04 1.64 0.72 1p1hA1 LEU 168 HB3 -0.33 0.04 0.01 -0.04 1.64 1.32 1p1hA1 LEU 168 HG -0.28 -0.02 -0.25 -0.04 1.64 1.06 1p1hA1 LEU 168 HD13 -0.39 0.02 -0.02 -0.04 0.93 0.50 1p1hA1 LEU 168 HD23 -0.69 -0.02 -0.07 -0.04 0.89 0.07 1p1hA1 GLN 169 H -0.14 0.46 -0.19 -0.55 8.47 8.04 1p1hA1 GLN 169 HA -0.06 0.04 0.34 -0.75 4.36 3.93 1p1hA1 GLN 169 HB2 -0.20 0.15 0.07 -0.04 2.15 2.13 1p1hA1 GLN 169 HB3 -0.04 -0.04 -0.03 -0.04 2.02 1.87 1p1hA1 GLN 169 HG2 -0.09 -0.09 -0.10 -0.04 2.40 2.08 1p1hA1 GLN 169 HG3 -0.09 0.23 -0.22 -0.04 2.39 2.27 1p1hA1 GLN 169 HE21 -0.03 0.01 -0.11 -0.04 6.97 6.80 1p1hA1 GLN 169 HE22 -0.03 0.33 -0.12 -0.04 7.69 7.84 1p1hA1 GLN 170 H -0.22 0.37 -0.26 -0.55 8.47 7.81 1p1hA1 GLN 170 HA -0.10 0.03 0.48 -0.75 4.36 4.02 1p1hA1 GLN 170 HB2 -0.16 0.09 0.14 -0.04 2.15 2.18 1p1hA1 GLN 170 HB3 -0.11 -0.01 0.03 -0.04 2.02 1.89 1p1hA1 GLN 170 HG2 -0.91 0.21 0.02 -0.04 2.40 1.68 1p1hA1 GLN 170 HG3 -0.30 -0.04 -0.01 -0.04 2.39 2.00 1p1hA1 GLN 170 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.92 1p1hA1 GLN 170 HE22 -0.06 0.02 0.03 -0.04 7.69 7.63 1p1hA1 ARG 171 H -0.07 0.42 -0.14 -0.55 8.46 8.11 1p1hA1 ARG 171 HA -0.06 0.05 0.51 -0.75 4.34 4.09 1p1hA1 ARG 171 HB2 -0.03 0.08 0.13 -0.04 1.90 2.04 1p1hA1 ARG 171 HB3 -0.02 0.02 0.09 -0.04 1.80 1.86 1p1hA1 ARG 171 HG2 -0.01 -0.06 0.07 -0.04 1.67 1.63 1p1hA1 ARG 171 HG3 -0.00 0.14 0.16 -0.04 1.67 1.92 1p1hA1 ARG 171 HD2 0.09 0.03 0.09 -0.04 3.22 3.39 1p1hA1 ARG 171 HD3 0.04 0.06 0.08 -0.04 3.22 3.36 1p1hA1 LEU 172 H -0.07 0.31 -0.47 -0.55 8.37 7.60 1p1hA1 LEU 172 HA -0.06 0.16 0.74 -0.75 4.35 4.44 1p1hA1 LEU 172 HB2 -0.04 0.06 0.06 -0.04 1.64 1.69 1p1hA1 LEU 172 HB3 -0.03 -0.11 0.12 -0.04 1.64 1.58 1p1hA1 LEU 172 HG -0.08 0.08 -0.06 -0.04 1.64 1.54 1p1hA1 LEU 172 HD13 -0.10 -0.03 -0.04 -0.04 0.93 0.73 1p1hA1 LEU 172 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.74 1p1hA1 LYS 173 H -0.11 0.32 -0.40 -0.55 8.42 7.67 1p1hA1 LYS 173 HA -0.27 -0.03 0.37 -0.75 4.32 3.63 1p1hA1 LYS 173 HB2 -0.37 0.06 0.22 -0.04 1.87 1.73 1p1hA1 LYS 173 HB3 -0.28 0.06 0.18 -0.04 1.79 1.71 1p1hA1 LYS 173 HG2 -0.54 0.00 -0.24 -0.04 1.46 0.64 1p1hA1 LYS 173 HG3 -1.93 -0.08 -0.01 -0.04 1.46 -0.60 1p1hA1 LYS 173 HD2 -0.45 -0.02 0.01 -0.04 1.69 1.18 1p1hA1 LYS 173 HD3 -0.28 0.04 0.02 -0.04 1.68 1.42 1p1hA1 LYS 173 HE2 -0.28 0.01 -0.05 -0.04 2.99 2.64 1p1hA1 LYS 173 HE3 -0.44 -0.04 -0.04 -0.04 2.99 2.43 1p1hA1 ALA 174 H -0.16 0.23 -0.13 -0.55 8.40 7.79 1p1hA1 ALA 174 HA -0.13 0.03 0.33 -0.75 4.34 3.81 1p1hA1 ALA 174 HB3 -0.09 0.03 0.04 -0.04 1.41 1.35 1p1hA1 LYS 175 H -0.09 0.14 -0.36 -0.55 8.42 7.56 1p1hA1 LYS 175 HA -0.05 0.15 0.68 -0.75 4.32 4.33 1p1hA1 LYS 175 HB2 -0.06 0.03 0.11 -0.04 1.87 1.91 1p1hA1 LYS 175 HB3 -0.04 0.02 -0.02 -0.04 1.79 1.71 1p1hA1 LYS 175 HG2 -0.09 0.02 -0.02 -0.04 1.46 1.32 1p1hA1 LYS 175 HG3 -0.12 -0.03 -0.01 -0.04 1.46 1.26 1p1hA1 LYS 175 HD2 -0.15 0.01 0.00 -0.04 1.69 1.51 1p1hA1 LYS 175 HD3 -0.10 0.02 -0.00 -0.04 1.68 1.56 1p1hA1 LYS 175 HE2 -0.89 0.05 0.00 -0.04 2.99 2.11 1p1hA1 LYS 175 HE3 -0.26 -0.01 -0.01 -0.04 2.99 2.67 1p1hA1 MET 176 H -0.03 0.74 0.11 -0.55 8.47 8.74 1p1hA1 MET 176 HA 0.01 0.06 0.36 -0.75 4.52 4.20 1p1hA1 MET 176 HB2 0.12 -0.00 -0.06 -0.04 2.15 2.16 1p1hA1 MET 176 HB3 0.06 -0.14 -0.31 -0.04 2.03 1.60 1p1hA1 MET 176 HG2 -0.00 0.20 0.12 -0.04 2.63 2.91 1p1hA1 MET 176 HG3 0.05 -0.06 -0.11 -0.04 2.56 2.40 1p1hA1 MET 176 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.00 1p1hA1 SER 177 H -0.04 0.64 -0.29 -0.55 8.46 8.22 1p1hA1 SER 177 HA 0.06 -0.19 0.48 -0.75 4.49 4.09 1p1hA1 SER 177 HB2 -0.07 0.17 0.01 -0.04 3.95 4.02 1p1hA1 SER 177 HB3 -0.03 -0.05 0.03 -0.04 3.93 3.83 1p1hA1 LEU 178 H -0.02 0.37 -0.37 -0.55 8.37 7.80 1p1hA1 LEU 178 HA -0.01 0.05 0.51 -0.75 4.35 4.14 1p1hA1 LEU 178 HB2 -0.02 0.19 0.13 -0.04 1.64 1.90 1p1hA1 LEU 178 HB3 -0.02 -0.05 0.14 -0.04 1.64 1.67 1p1hA1 LEU 178 HG -0.04 0.24 0.17 -0.04 1.64 1.96 1p1hA1 LEU 178 HD13 -0.03 -0.03 0.06 -0.04 0.93 0.89 1p1hA1 LEU 178 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.78 1p1hA1 VAL 179 H -0.00 0.26 -0.41 -0.55 8.24 7.54 1p1hA1 VAL 179 HA -0.02 0.17 0.83 -0.75 4.13 4.35 1p1hA1 VAL 179 HB -0.01 -0.11 0.20 -0.04 2.12 2.16 1p1hA1 VAL 179 HG13 -0.04 0.00 -0.16 -0.04 0.97 0.73 1p1hA1 VAL 179 HG23 -0.01 0.05 -0.02 -0.04 0.95 0.93 1p1hA1 LYS 180 H -0.04 0.28 0.17 -0.55 8.42 8.27 1p1hA1 LYS 180 HA -0.03 0.17 0.90 -0.75 4.32 4.60 1p1hA1 LYS 180 HB2 -0.02 0.00 -0.11 -0.04 1.87 1.71 1p1hA1 LYS 180 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.77 1p1hA1 LYS 180 HG2 -0.01 -0.08 -0.04 -0.04 1.46 1.28 1p1hA1 LYS 180 HG3 -0.03 0.02 -0.28 -0.04 1.46 1.13 1p1hA1 LYS 180 HD2 -0.03 0.10 -0.01 -0.04 1.69 1.70 1p1hA1 LYS 180 HD3 -0.02 0.05 0.01 -0.04 1.68 1.68 1p1hA1 LYS 180 HE2 -0.01 -0.17 0.09 -0.04 2.99 2.85 1p1hA1 LYS 180 HE3 -0.01 -0.11 0.02 -0.04 2.99 2.85 1p1hA1 PRO 181 HA -0.14 0.08 0.54 -0.51 4.44 4.41 1p1hA1 PRO 181 HB2 -0.04 -0.03 -0.17 -0.04 2.28 2.00 1p1hA1 PRO 181 HB3 -0.09 -0.14 -0.22 -0.04 2.02 1.54 1p1hA1 PRO 181 HG2 -0.03 0.10 0.03 -0.04 2.03 2.09 1p1hA1 PRO 181 HG3 -0.05 -0.05 -0.07 -0.04 2.03 1.82 1p1hA1 PRO 181 HD2 -0.04 0.24 0.06 -0.04 3.68 3.90 1p1hA1 PRO 181 HD3 -0.05 0.03 -0.08 -0.04 3.65 3.51 1p1hA1 LEU 182 H -0.22 0.55 0.43 -0.55 8.37 8.58 1p1hA1 LEU 182 HA -0.03 0.11 0.51 -0.75 4.35 4.19 1p1hA1 LEU 182 HB2 -0.29 -0.12 0.08 -0.04 1.64 1.27 1p1hA1 LEU 182 HB3 0.04 0.04 0.11 -0.04 1.64 1.78 1p1hA1 LEU 182 HG -0.34 0.03 0.20 -0.04 1.64 1.50 1p1hA1 LEU 182 HD13 -0.52 -0.03 -0.01 -0.04 0.93 0.33 1p1hA1 LEU 182 HD23 -0.07 0.01 0.04 -0.04 0.89 0.83 1p1hA1 PRO 183 HA 0.07 0.32 0.40 -0.51 4.44 4.73 1p1hA1 PRO 183 HB2 0.08 -0.08 -0.25 -0.04 2.28 1.99 1p1hA1 PRO 183 HB3 0.05 -0.02 -0.49 -0.04 2.02 1.52 1p1hA1 PRO 183 HG2 0.05 0.03 -0.03 -0.04 2.03 2.04 1p1hA1 PRO 183 HG3 0.04 0.08 -0.01 -0.04 2.03 2.10 1p1hA1 PRO 183 HD2 0.10 0.05 0.14 -0.04 3.68 3.92 1p1hA1 PRO 183 HD3 0.04 0.16 0.21 -0.04 3.65 4.02 1p1hA1 SER 184 H 0.09 0.54 0.32 -0.55 8.46 8.87 1p1hA1 SER 184 HA 0.19 0.27 0.88 -0.75 4.49 5.07 1p1hA1 SER 184 HB2 0.25 -0.01 -0.26 -0.04 3.95 3.90 1p1hA1 SER 184 HB3 0.09 -0.05 -0.24 -0.04 3.93 3.70 1p1hA1 ILE 185 H 0.13 0.15 0.08 -0.55 8.25 8.06 1p1hA1 ILE 185 HA -0.17 0.11 0.78 -0.75 4.18 4.13 1p1hA1 ILE 185 HB -0.15 -0.07 0.14 -0.04 1.89 1.77 1p1hA1 ILE 185 HG12 -0.32 0.05 -0.09 -0.04 1.49 1.08 1p1hA1 ILE 185 HG13 -0.42 -0.02 -0.06 -0.04 1.21 0.67 1p1hA1 ILE 185 HG23 -0.81 0.01 -0.20 -0.04 0.93 -0.10 1p1hA1 ILE 185 HD13 -0.47 0.03 -0.12 -0.04 0.88 0.28 1p1hA1 TYR 186 H 0.02 0.30 0.12 -0.55 8.29 8.18 1p1hA1 TYR 186 HA -0.01 0.10 0.92 -0.75 4.56 4.81 1p1hA1 TYR 186 HB2 0.02 -0.05 -0.16 -0.04 3.06 2.83 1p1hA1 TYR 186 HB3 0.03 0.09 0.09 -0.04 2.98 3.15 1p1hA1 TYR 186 HD2 0.07 0.03 -0.07 -0.04 7.15 7.14 1p1hA1 TYR 186 HE2 0.07 0.05 -0.07 -0.04 6.85 6.86 1p1hA1 TYR 187 H 0.06 0.17 -0.04 -0.55 8.29 7.93 1p1hA1 TYR 187 HA -0.08 0.25 0.78 -0.75 4.56 4.75 1p1hA1 TYR 187 HB2 0.20 -0.08 0.18 -0.04 3.06 3.32 1p1hA1 TYR 187 HB3 0.35 0.03 0.08 -0.04 2.98 3.40 1p1hA1 TYR 187 HD2 -0.13 0.13 -0.13 -0.04 7.15 6.97 1p1hA1 TYR 187 HE2 0.04 0.10 -0.13 -0.04 6.85 6.81 1p1hA1 PRO 188 HA -0.28 0.03 0.31 -0.51 4.44 3.99 1p1hA1 PRO 188 HB2 -0.07 0.07 -0.01 -0.04 2.28 2.23 1p1hA1 PRO 188 HB3 -0.21 0.03 0.07 -0.04 2.02 1.88 1p1hA1 PRO 188 HG2 -0.09 -0.03 0.02 -0.04 2.03 1.89 1p1hA1 PRO 188 HG3 -0.14 0.06 0.04 -0.04 2.03 1.95 1p1hA1 PRO 188 HD2 -0.12 0.21 0.18 -0.04 3.68 3.90 1p1hA1 PRO 188 HD3 -0.90 0.19 -0.09 -0.04 3.65 2.81 1p1hA1 ASP 189 H -0.03 0.07 -0.24 -0.55 8.40 7.65 1p1hA1 ASP 189 HA -0.07 0.09 0.35 -0.75 4.63 4.26 1p1hA1 ASP 189 HB2 -0.28 0.05 0.10 -0.04 2.71 2.53 1p1hA1 ASP 189 HB3 -0.12 -0.02 0.10 -0.04 2.70 2.61 1p1hA1 PHE 190 H 0.25 0.46 -0.37 -0.55 8.34 8.13 1p1hA1 PHE 190 HA 0.06 0.23 0.96 -0.75 4.62 5.12 1p1hA1 PHE 190 HB2 0.12 0.05 0.11 -0.04 3.15 3.39 1p1hA1 PHE 190 HB3 0.09 -0.16 0.09 -0.04 3.06 3.04 1p1hA1 PHE 190 HD2 0.11 0.11 0.05 -0.04 7.28 7.51 1p1hA1 PHE 190 HE2 0.05 0.01 -0.09 -0.04 7.38 7.31 1p1hA1 PHE 190 HZ 0.06 0.14 -0.33 -0.04 7.32 7.15 1p1hA1 ILE 191 H 0.21 0.30 0.01 -0.55 8.25 8.22 1p1hA1 ILE 191 HA 0.16 0.25 0.96 -0.75 4.18 4.80 1p1hA1 ILE 191 HB 0.16 0.19 -0.07 -0.04 1.89 2.13 1p1hA1 ILE 191 HG12 0.29 -0.06 -0.18 -0.04 1.49 1.50 1p1hA1 ILE 191 HG13 0.33 0.06 -0.03 -0.04 1.21 1.53 1p1hA1 ILE 191 HG23 0.14 -0.04 -0.01 -0.04 0.93 0.97 1p1hA1 ILE 191 HD13 0.30 -0.03 -0.06 -0.04 0.88 1.04 1p1hA1 ALA 192 H 0.05 0.08 0.12 -0.55 8.40 8.10 1p1hA1 ALA 192 HA -0.01 0.03 0.42 -0.75 4.34 4.03 1p1hA1 ALA 192 HB3 -0.09 0.02 0.17 -0.04 1.41 1.48 1p1hA1 ALA 193 H -0.03 0.11 0.15 -0.55 8.40 8.09 1p1hA1 ALA 193 HA 0.01 0.06 0.33 -0.75 4.34 3.99 1p1hA1 ALA 193 HB3 -0.03 -0.02 0.13 -0.04 1.41 1.46 1p1hA1 ASN 194 H -0.07 0.07 -0.04 -0.55 8.53 7.93 1p1hA1 ASN 194 HA 0.02 -0.09 0.39 -0.75 4.76 4.33 1p1hA1 ASN 194 HB2 -0.07 0.02 0.08 -0.04 2.88 2.87 1p1hA1 ASN 194 HB3 0.05 -0.01 0.07 -0.04 2.79 2.87 1p1hA1 ASN 194 HD21 -0.05 0.03 0.04 -0.04 7.03 7.02 1p1hA1 ASN 194 HD22 0.04 0.01 0.04 -0.04 7.74 7.79 1p1hA1 GLN 195 H 0.06 -0.09 0.34 -0.55 8.47 8.23 1p1hA1 GLN 195 HA 0.00 -0.02 0.51 -0.75 4.36 4.10 1p1hA1 GLN 195 HB2 0.08 0.44 -0.53 -0.04 2.15 2.10 1p1hA1 GLN 195 HB3 0.21 -0.02 -0.06 -0.04 2.02 2.11 1p1hA1 GLN 195 HG2 0.09 -0.01 -0.02 -0.04 2.40 2.41 1p1hA1 GLN 195 HG3 -0.15 -0.13 -0.00 -0.04 2.39 2.07 1p1hA1 GLN 195 HE21 0.00 -0.08 0.07 -0.04 6.97 6.91 1p1hA1 GLN 195 HE22 0.02 0.01 0.06 -0.04 7.69 7.74 1p1hA1 ASP 196 H 0.12 0.21 0.24 -0.55 8.40 8.42 1p1hA1 ASP 196 HA 0.17 0.08 0.38 -0.75 4.63 4.51 1p1hA1 ASP 196 HB2 0.09 -0.04 0.12 -0.04 2.71 2.83 1p1hA1 ASP 196 HB3 0.11 0.09 0.11 -0.04 2.70 2.96 1p1hA1 GLU 197 H 0.02 -0.16 -0.73 -0.55 8.60 7.19 1p1hA1 GLU 197 HA 0.01 0.22 0.63 -0.75 4.29 4.40 1p1hA1 GLU 197 HB2 0.02 -0.11 -0.00 -0.04 2.09 1.96 1p1hA1 GLU 197 HB3 0.01 0.06 -0.09 -0.04 1.99 1.93 1p1hA1 GLU 197 HG2 0.03 -0.08 -0.08 -0.04 2.34 2.17 1p1hA1 GLU 197 HG3 0.03 0.00 -0.03 -0.04 2.34 2.30 1p1hA1 ARG 198 H -0.04 0.08 -0.00 -0.55 8.46 7.95 1p1hA1 ARG 198 HA -0.04 0.08 0.43 -0.75 4.34 4.06 1p1hA1 ARG 198 HB2 -0.02 -0.03 0.07 -0.04 1.90 1.87 1p1hA1 ARG 198 HB3 -0.09 0.03 0.07 -0.04 1.80 1.77 1p1hA1 ARG 198 HG2 -0.08 -0.09 -0.18 -0.04 1.67 1.28 1p1hA1 ARG 198 HG3 -0.04 0.03 0.03 -0.04 1.67 1.64 1p1hA1 ARG 198 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.18 1p1hA1 ARG 198 HD3 -0.04 -0.03 -0.03 -0.04 3.22 3.08 1p1hA1 ALA 199 H -0.19 0.40 -0.19 -0.55 8.40 7.88 1p1hA1 ALA 199 HA -0.22 0.01 0.33 -0.75 4.34 3.71 1p1hA1 ALA 199 HB3 -0.62 -0.02 -0.00 -0.04 1.41 0.73 1p1hA1 ASN 200 H -0.06 0.76 0.51 -0.55 8.53 9.19 1p1hA1 ASN 200 HA 0.00 0.12 0.62 -0.75 4.76 4.74 1p1hA1 ASN 200 HB2 -0.00 -0.01 0.17 -0.04 2.88 2.99 1p1hA1 ASN 200 HB3 -0.02 0.13 -0.31 -0.04 2.79 2.55 1p1hA1 ASN 200 HD21 -0.01 -0.09 0.01 -0.04 7.03 6.91 1p1hA1 ASN 200 HD22 -0.00 0.04 0.05 -0.04 7.74 7.79 1p1hA1 ASN 201 H -0.02 0.23 0.12 -0.55 8.53 8.32 1p1hA1 ASN 201 HA 0.02 0.20 0.68 -0.75 4.76 4.90 1p1hA1 ASN 201 HB2 -0.01 -0.14 -0.44 -0.04 2.88 2.25 1p1hA1 ASN 201 HB3 0.00 0.03 -0.25 -0.04 2.79 2.52 1p1hA1 ASN 201 HD21 0.02 0.22 -0.47 -0.04 7.03 6.75 1p1hA1 ASN 201 HD22 0.02 0.25 -0.29 -0.04 7.74 7.68 1p1hA1 CYS 202 H 0.03 0.27 -0.04 -0.55 8.50 8.22 1p1hA1 CYS 202 HA 0.05 0.17 1.07 -0.75 4.58 5.11 1p1hA1 CYS 202 HB2 0.07 0.12 -0.11 -0.04 2.97 3.02 1p1hA1 CYS 202 HB3 0.08 -0.07 0.07 -0.04 2.97 3.02 1p1hA1 ILE 203 H -0.01 0.42 0.16 -0.55 8.25 8.28 1p1hA1 ILE 203 HA 0.02 0.21 0.68 -0.75 4.18 4.33 1p1hA1 ILE 203 HB 0.00 0.01 -0.02 -0.04 1.89 1.84 1p1hA1 ILE 203 HG12 -0.11 0.02 -0.22 -0.04 1.49 1.14 1p1hA1 ILE 203 HG13 -0.22 0.04 -0.26 -0.04 1.21 0.72 1p1hA1 ILE 203 HG23 0.06 0.00 -0.23 -0.04 0.93 0.71 1p1hA1 ILE 203 HD13 -0.10 -0.00 -0.13 -0.04 0.88 0.61 1p1hA1 ASN 204 H -0.11 -0.02 0.03 -0.55 8.53 7.88 1p1hA1 ASN 204 HA -0.10 0.11 0.55 -0.75 4.76 4.57 1p1hA1 ASN 204 HB2 -0.06 0.24 0.15 -0.04 2.88 3.17 1p1hA1 ASN 204 HB3 -1.05 -0.14 0.05 -0.04 2.79 1.61 1p1hA1 ASN 204 HD21 0.16 0.34 0.16 -0.04 7.03 7.64 1p1hA1 ASN 204 HD22 0.28 0.41 0.18 -0.04 7.74 8.57 1p1hA1 LEU 205 H 0.04 0.43 0.14 -0.55 8.37 8.43 1p1hA1 LEU 205 HA 0.06 0.66 0.90 -0.75 4.35 5.21 1p1hA1 LEU 205 HB2 0.04 0.00 -0.02 -0.04 1.64 1.62 1p1hA1 LEU 205 HB3 0.04 -0.19 -0.05 -0.04 1.64 1.41 1p1hA1 LEU 205 HG 0.04 -0.04 -0.50 -0.04 1.64 1.09 1p1hA1 LEU 205 HD13 0.04 0.00 -0.04 -0.04 0.93 0.89 1p1hA1 LEU 205 HD23 0.06 0.07 -0.33 -0.04 0.89 0.64 1p1hA1 ASP 206 H 0.05 0.06 0.15 -0.55 8.40 8.12 1p1hA1 ASP 206 HA 0.05 0.27 0.75 -0.75 4.63 4.96 1p1hA1 ASP 206 HB2 0.03 -0.06 0.17 -0.04 2.71 2.81 1p1hA1 ASP 206 HB3 0.04 0.08 -0.02 -0.04 2.70 2.76 1p1hA1 GLU 207 H 0.03 0.15 0.15 -0.55 8.60 8.38 1p1hA1 GLU 207 HA 0.03 0.15 0.38 -0.75 4.29 4.09 1p1hA1 GLU 207 HB2 0.02 0.06 0.00 -0.04 2.09 2.14 1p1hA1 GLU 207 HB3 0.02 0.05 0.13 -0.04 1.99 2.15 1p1hA1 GLU 207 HG2 0.02 0.05 0.09 -0.04 2.34 2.46 1p1hA1 GLU 207 HG3 0.02 -0.23 0.17 -0.04 2.34 2.27 1p1hA1 LYS 208 H 0.03 -0.06 -0.32 -0.55 8.42 7.51 1p1hA1 LYS 208 HA 0.02 0.20 0.61 -0.75 4.32 4.40 1p1hA1 LYS 208 HB2 0.02 -0.10 -0.05 -0.04 1.87 1.70 1p1hA1 LYS 208 HB3 0.02 0.06 0.07 -0.04 1.79 1.90 1p1hA1 LYS 208 HG2 0.02 0.08 -0.03 -0.04 1.46 1.48 1p1hA1 LYS 208 HG3 0.02 -0.10 -0.04 -0.04 1.46 1.29 1p1hA1 LYS 208 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.60 1p1hA1 LYS 208 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 1p1hA1 LYS 208 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 1p1hA1 LYS 208 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1p1hA1 GLY 209 H 0.03 0.51 -0.41 -0.55 8.43 8.02 1p1hA1 GLY 209 HA2 0.04 0.10 0.26 -0.51 4.01 3.90 1p1hA1 GLY 209 HA3 0.03 0.12 0.52 -0.51 4.01 4.17 1p1hA1 ASN 210 H 0.04 -0.19 0.00 -0.55 8.53 7.84 1p1hA1 ASN 210 HA 0.05 0.35 0.96 -0.75 4.76 5.37 1p1hA1 ASN 210 HB2 0.04 -0.07 -0.02 -0.04 2.88 2.78 1p1hA1 ASN 210 HB3 0.04 -0.05 0.15 -0.04 2.79 2.89 1p1hA1 ASN 210 HD21 0.03 0.06 -0.11 -0.04 7.03 6.96 1p1hA1 ASN 210 HD22 0.03 0.01 -0.04 -0.04 7.74 7.70 1p1hA1 VAL 211 H 0.05 0.08 0.13 -0.55 8.24 7.95 1p1hA1 VAL 211 HA 0.07 0.09 0.34 -0.75 4.13 3.87 1p1hA1 VAL 211 HB 0.03 -0.17 0.20 -0.04 2.12 2.14 1p1hA1 VAL 211 HG13 0.01 0.03 0.05 -0.04 0.97 1.01 1p1hA1 VAL 211 HG23 0.04 0.01 0.13 -0.04 0.95 1.08 1p1hA1 THR 212 H 0.03 -0.05 0.09 -0.55 8.28 7.81 1p1hA1 THR 212 HA 0.04 -0.17 0.44 -0.75 4.39 3.95 1p1hA1 THR 212 HB 0.10 0.71 0.25 -0.04 4.32 5.34 1p1hA1 THR 212 HG23 0.14 -0.02 -0.19 -0.04 1.22 1.11 1p1hA1 THR 213 H -0.00 0.09 0.16 -0.55 8.28 7.98 1p1hA1 THR 213 HA -0.12 0.22 0.75 -0.75 4.39 4.49 1p1hA1 THR 213 HB -0.35 0.07 0.15 -0.04 4.32 4.15 1p1hA1 THR 213 HG23 -0.28 -0.01 -0.01 -0.04 1.22 0.88 1p1hA1 ARG 214 H 0.05 -0.03 -0.06 -0.55 8.46 7.87 1p1hA1 ARG 214 HA -0.04 0.14 0.70 -0.75 4.34 4.39 1p1hA1 ARG 214 HB2 -0.01 0.04 0.08 -0.04 1.90 1.97 1p1hA1 ARG 214 HB3 0.03 -0.05 0.10 -0.04 1.80 1.84 1p1hA1 ARG 214 HG2 0.02 0.04 -0.33 -0.04 1.67 1.36 1p1hA1 ARG 214 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.64 1p1hA1 ARG 214 HD2 -0.00 0.03 0.01 -0.04 3.22 3.22 1p1hA1 ARG 214 HD3 0.02 -0.05 -0.00 -0.04 3.22 3.14 1p1hA1 GLY 215 H -0.07 0.19 0.19 -0.55 8.43 8.20 1p1hA1 GLY 215 HA2 -0.07 0.06 0.35 -0.51 4.01 3.83 1p1hA1 GLY 215 HA3 -0.12 0.22 0.61 -0.51 4.01 4.20 1p1hA1 LYS 216 H -0.18 0.21 0.01 -0.55 8.42 7.91 1p1hA1 LYS 216 HA -0.35 0.04 0.25 -0.75 4.32 3.50 1p1hA1 LYS 216 HB2 0.03 0.25 0.18 -0.04 1.87 2.29 1p1hA1 LYS 216 HB3 0.09 -0.05 0.03 -0.04 1.79 1.82 1p1hA1 LYS 216 HG2 0.07 -0.04 -0.02 -0.04 1.46 1.43 1p1hA1 LYS 216 HG3 -0.08 0.10 0.16 -0.04 1.46 1.60 1p1hA1 LYS 216 HD2 0.02 -0.10 0.06 -0.04 1.69 1.62 1p1hA1 LYS 216 HD3 0.11 -0.05 -0.01 -0.04 1.68 1.69 1p1hA1 LYS 216 HE2 -0.79 -0.12 0.05 -0.04 2.99 2.09 1p1hA1 LYS 216 HE3 -0.19 0.10 0.02 -0.04 2.99 2.88 1p1hA1 TRP 217 H 0.13 0.15 -0.33 -0.55 7.97 7.37 1p1hA1 TRP 217 HA -0.07 0.09 0.45 -0.75 4.62 4.34 1p1hA1 TRP 217 HB2 -0.06 0.02 -0.02 -0.04 3.23 3.13 1p1hA1 TRP 217 HB3 -0.06 0.02 0.01 -0.04 3.23 3.15 1p1hA1 TRP 217 HD1 -0.03 0.00 -0.16 -0.04 7.22 6.99 1p1hA1 TRP 217 HE1 -0.02 0.04 -0.03 -0.04 10.20 10.15 1p1hA1 TRP 217 HE3 -0.05 -0.10 -0.08 -0.04 7.59 7.32 1p1hA1 TRP 217 HZ2 -0.03 0.04 -0.02 -0.04 7.44 7.39 1p1hA1 TRP 217 HZ3 -0.04 -0.02 0.06 -0.04 7.13 7.08 1p1hA1 TRP 217 HH2 -0.04 0.02 -0.01 -0.04 7.19 7.11 1p1hA1 THR 218 H -0.02 0.33 -0.17 -0.55 8.28 7.87 1p1hA1 THR 218 HA 0.01 0.08 0.49 -0.75 4.39 4.23 1p1hA1 THR 218 HB -0.01 0.18 0.21 -0.04 4.32 4.65 1p1hA1 THR 218 HG23 0.10 0.01 -0.14 -0.04 1.22 1.15 1p1hA1 HIS 219 H -0.17 0.45 -0.15 -0.55 8.41 8.00 1p1hA1 HIS 219 HA -0.07 0.05 0.30 -0.75 4.63 4.15 1p1hA1 HIS 219 HB2 -0.05 0.17 0.07 -0.04 3.26 3.41 1p1hA1 HIS 219 HB3 -0.13 -0.09 -0.06 -0.04 3.20 2.88 1p1hA1 HIS 219 HD2 0.03 -0.04 -0.17 -0.04 6.97 6.74 1p1hA1 HIS 219 HE1 0.22 0.02 -0.40 -0.04 7.75 7.54 1p1hA1 LEU 220 H -0.15 0.49 -0.26 -0.55 8.37 7.91 1p1hA1 LEU 220 HA -0.32 -0.02 0.29 -0.75 4.35 3.55 1p1hA1 LEU 220 HB2 -0.32 0.05 0.14 -0.04 1.64 1.47 1p1hA1 LEU 220 HB3 -0.74 0.22 0.14 -0.04 1.64 1.22 1p1hA1 LEU 220 HG -0.82 -0.03 -0.04 -0.04 1.64 0.71 1p1hA1 LEU 220 HD13 -0.64 0.01 -0.22 -0.04 0.93 0.03 1p1hA1 LEU 220 HD23 -0.29 -0.03 -0.01 -0.04 0.89 0.52 1p1hA1 GLN 221 H -0.33 0.42 -0.33 -0.55 8.47 7.68 1p1hA1 GLN 221 HA -0.24 0.04 0.37 -0.75 4.36 3.77 1p1hA1 GLN 221 HB2 -0.09 0.10 0.13 -0.04 2.15 2.26 1p1hA1 GLN 221 HB3 -0.08 -0.03 0.03 -0.04 2.02 1.89 1p1hA1 GLN 221 HG2 -0.33 -0.04 0.03 -0.04 2.40 2.02 1p1hA1 GLN 221 HG3 -0.48 0.52 0.21 -0.04 2.39 2.59 1p1hA1 GLN 221 HE21 0.19 -0.03 -0.03 -0.04 6.97 7.07 1p1hA1 GLN 221 HE22 0.16 0.02 -0.02 -0.04 7.69 7.81 1p1hA1 ARG 222 H -0.07 0.61 -0.18 -0.55 8.46 8.26 1p1hA1 ARG 222 HA 0.00 0.00 0.39 -0.75 4.34 3.98 1p1hA1 ARG 222 HB2 0.02 0.04 0.09 -0.04 1.90 2.01 1p1hA1 ARG 222 HB3 -0.04 0.13 0.19 -0.04 1.80 2.04 1p1hA1 ARG 222 HG2 0.02 -0.04 -0.06 -0.04 1.67 1.55 1p1hA1 ARG 222 HG3 0.04 -0.02 -0.22 -0.04 1.67 1.44 1p1hA1 ARG 222 HD2 0.05 -0.05 0.07 -0.04 3.22 3.25 1p1hA1 ARG 222 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 1p1hA1 ILE 223 H -0.15 0.62 -0.13 -0.55 8.25 8.03 1p1hA1 ILE 223 HA 0.07 -0.02 0.35 -0.75 4.18 3.83 1p1hA1 ILE 223 HB -0.34 0.19 0.07 -0.04 1.89 1.77 1p1hA1 ILE 223 HG12 -0.65 -0.04 -0.03 -0.04 1.49 0.72 1p1hA1 ILE 223 HG13 -0.39 0.14 -0.01 -0.04 1.21 0.90 1p1hA1 ILE 223 HG23 -0.38 -0.02 -0.17 -0.04 0.93 0.32 1p1hA1 ILE 223 HD13 -1.40 -0.05 -0.15 -0.04 0.88 -0.76 1p1hA1 ARG 224 H -0.10 0.45 -0.25 -0.55 8.46 8.01 1p1hA1 ARG 224 HA 0.02 0.05 0.42 -0.75 4.34 4.09 1p1hA1 ARG 224 HB2 -0.08 0.10 0.13 -0.04 1.90 2.00 1p1hA1 ARG 224 HB3 -0.04 0.00 0.02 -0.04 1.80 1.74 1p1hA1 ARG 224 HG2 -0.09 0.10 0.06 -0.04 1.67 1.69 1p1hA1 ARG 224 HG3 -0.19 0.21 0.07 -0.04 1.67 1.72 1p1hA1 ARG 224 HD2 -0.22 -0.07 -0.06 -0.04 3.22 2.83 1p1hA1 ARG 224 HD3 -0.22 -0.06 -0.08 -0.04 3.22 2.82 1p1hA1 ARG 225 H 0.01 0.52 -0.19 -0.55 8.46 8.25 1p1hA1 ARG 225 HA 0.04 0.03 0.48 -0.75 4.34 4.13 1p1hA1 ARG 225 HB2 0.04 0.23 0.22 -0.04 1.90 2.35 1p1hA1 ARG 225 HB3 0.04 -0.07 0.00 -0.04 1.80 1.73 1p1hA1 ARG 225 HG2 0.00 0.14 0.03 -0.04 1.67 1.80 1p1hA1 ARG 225 HG3 0.02 -0.06 -0.01 -0.04 1.67 1.58 1p1hA1 ARG 225 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 1p1hA1 ARG 225 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1p1hA1 ASP 226 H 0.13 0.50 -0.12 -0.55 8.40 8.37 1p1hA1 ASP 226 HA 0.12 -0.00 0.37 -0.75 4.63 4.36 1p1hA1 ASP 226 HB2 0.49 0.23 0.17 -0.04 2.71 3.56 1p1hA1 ASP 226 HB3 0.27 -0.07 -0.04 -0.04 2.70 2.82 1p1hA1 ILE 227 H 0.23 0.50 -0.17 -0.55 8.25 8.26 1p1hA1 ILE 227 HA 0.22 -0.03 0.33 -0.75 4.18 3.95 1p1hA1 ILE 227 HB 0.14 0.15 0.10 -0.04 1.89 2.24 1p1hA1 ILE 227 HG12 0.39 -0.09 -0.07 -0.04 1.49 1.68 1p1hA1 ILE 227 HG13 0.39 0.13 0.03 -0.04 1.21 1.72 1p1hA1 ILE 227 HG23 0.16 0.01 -0.17 -0.04 0.93 0.88 1p1hA1 ILE 227 HD13 0.19 0.00 -0.16 -0.04 0.88 0.88 1p1hA1 GLN 228 H 0.10 0.47 -0.22 -0.55 8.47 8.27 1p1hA1 GLN 228 HA 0.06 0.06 0.40 -0.75 4.36 4.12 1p1hA1 GLN 228 HB2 0.05 0.07 0.17 -0.04 2.15 2.39 1p1hA1 GLN 228 HB3 0.03 -0.07 0.05 -0.04 2.02 1.99 1p1hA1 GLN 228 HG2 0.03 -0.01 0.05 -0.04 2.40 2.43 1p1hA1 GLN 228 HG3 0.05 0.27 0.16 -0.04 2.39 2.83 1p1hA1 GLN 228 HE21 0.01 -0.09 -0.09 -0.04 6.97 6.76 1p1hA1 GLN 228 HE22 0.01 0.04 -0.06 -0.04 7.69 7.64 1p1hA1 ASN 229 H 0.08 0.75 -0.10 -0.55 8.53 8.71 1p1hA1 ASN 229 HA 0.03 -0.01 0.45 -0.75 4.76 4.48 1p1hA1 ASN 229 HB2 0.08 0.08 0.19 -0.04 2.88 3.18 1p1hA1 ASN 229 HB3 0.05 -0.06 -0.01 -0.04 2.79 2.73 1p1hA1 ASN 229 HD21 0.04 -0.07 -0.09 -0.04 7.03 6.87 1p1hA1 ASN 229 HD22 0.05 -0.04 -0.10 -0.04 7.74 7.62 1p1hA1 PHE 230 H 0.19 0.74 0.01 -0.55 8.34 8.72 1p1hA1 PHE 230 HA -0.05 -0.02 0.32 -0.75 4.62 4.11 1p1hA1 PHE 230 HB2 -0.11 -0.06 0.06 -0.04 3.15 3.00 1p1hA1 PHE 230 HB3 -0.04 0.12 0.09 -0.04 3.06 3.19 1p1hA1 PHE 230 HD2 -0.07 0.02 -0.12 -0.04 7.28 7.08 1p1hA1 PHE 230 HE2 -0.07 -0.04 -0.23 -0.04 7.38 7.00 1p1hA1 PHE 230 HZ -0.06 0.36 0.01 -0.04 7.32 7.59 1p1hA1 LYS 231 H 0.08 0.52 -0.34 -0.55 8.42 8.11 1p1hA1 LYS 231 HA -0.26 -0.02 0.33 -0.75 4.32 3.62 1p1hA1 LYS 231 HB2 0.05 0.16 0.10 -0.04 1.87 2.14 1p1hA1 LYS 231 HB3 -0.00 0.04 0.13 -0.04 1.79 1.92 1p1hA1 LYS 231 HG2 -0.03 0.10 -0.03 -0.04 1.46 1.46 1p1hA1 LYS 231 HG3 -0.04 -0.09 -0.15 -0.04 1.46 1.15 1p1hA1 LYS 231 HD2 0.05 -0.06 -0.09 -0.04 1.69 1.54 1p1hA1 LYS 231 HD3 0.02 -0.07 -0.01 -0.04 1.68 1.57 1p1hA1 LYS 231 HE2 0.01 0.09 -0.11 -0.04 2.99 2.94 1p1hA1 LYS 231 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 1p1hA1 GLU 232 H -0.03 0.54 -0.03 -0.55 8.60 8.53 1p1hA1 GLU 232 HA -0.05 0.04 0.52 -0.75 4.29 4.05 1p1hA1 GLU 232 HB2 -0.01 0.04 0.15 -0.04 2.09 2.22 1p1hA1 GLU 232 HB3 -0.01 0.05 0.18 -0.04 1.99 2.17 1p1hA1 GLU 232 HG2 -0.02 -0.03 0.06 -0.04 2.34 2.32 1p1hA1 GLU 232 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 1p1hA1 GLU 233 H -0.06 0.74 -0.00 -0.55 8.60 8.74 1p1hA1 GLU 233 HA -0.04 0.01 0.42 -0.75 4.29 3.93 1p1hA1 GLU 233 HB2 -0.03 0.13 0.05 -0.04 2.09 2.20 1p1hA1 GLU 233 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.90 1p1hA1 GLU 233 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 1p1hA1 GLU 233 HG3 -0.01 0.00 0.05 -0.04 2.34 2.35 1p1hA1 ASN 234 H -0.20 0.31 -0.51 -0.55 8.53 7.58 1p1hA1 ASN 234 HA -0.11 0.14 0.81 -0.75 4.76 4.85 1p1hA1 ASN 234 HB2 -0.48 0.16 0.01 -0.04 2.88 2.52 1p1hA1 ASN 234 HB3 -0.23 -0.05 0.04 -0.04 2.79 2.51 1p1hA1 ASN 234 HD21 -0.03 -0.12 -0.08 -0.04 7.03 6.76 1p1hA1 ASN 234 HD22 -0.63 0.60 0.08 -0.04 7.74 7.74 1p1hA1 ALA 235 H -0.10 0.33 -0.33 -0.55 8.40 7.76 1p1hA1 ALA 235 HA -0.06 0.01 0.34 -0.75 4.34 3.88 1p1hA1 ALA 235 HB3 -0.05 0.01 0.02 -0.04 1.41 1.36 1p1hA1 LEU 236 H -0.13 0.77 0.06 -0.55 8.37 8.53 1p1hA1 LEU 236 HA -0.08 0.12 0.89 -0.75 4.35 4.53 1p1hA1 LEU 236 HB2 -0.21 -0.03 0.01 -0.04 1.64 1.37 1p1hA1 LEU 236 HB3 -0.11 0.02 -0.08 -0.04 1.64 1.43 1p1hA1 LEU 236 HG -0.32 -0.03 -0.29 -0.04 1.64 0.97 1p1hA1 LEU 236 HD13 -0.65 -0.03 -0.10 -0.04 0.93 0.10 1p1hA1 LEU 236 HD23 -0.10 0.02 -0.22 -0.04 0.89 0.54 1p1hA1 ASP 237 H -0.03 0.11 0.21 -0.55 8.40 8.13 1p1hA1 ASP 237 HA -0.02 0.13 0.63 -0.75 4.63 4.62 1p1hA1 ASP 237 HB2 -0.01 -0.02 0.15 -0.04 2.71 2.78 1p1hA1 ASP 237 HB3 -0.01 0.02 0.07 -0.04 2.70 2.74 1p1hA1 LYS 238 H -0.01 0.05 0.19 -0.55 8.42 8.09 1p1hA1 LYS 238 HA 0.01 0.26 0.96 -0.75 4.32 4.79 1p1hA1 LYS 238 HB2 0.01 -0.05 0.19 -0.04 1.87 1.98 1p1hA1 LYS 238 HB3 0.01 0.01 -0.04 -0.04 1.79 1.73 1p1hA1 LYS 238 HG2 -0.00 -0.04 -0.06 -0.04 1.46 1.32 1p1hA1 LYS 238 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1p1hA1 LYS 238 HD2 -0.00 0.09 0.10 -0.04 1.69 1.84 1p1hA1 LYS 238 HD3 -0.01 0.04 0.04 -0.04 1.68 1.71 1p1hA1 LYS 238 HE2 0.02 -0.05 0.02 -0.04 2.99 2.94 1p1hA1 LYS 238 HE3 0.02 -0.04 0.02 -0.04 2.99 2.94 1p1hA1 VAL 239 H 0.03 0.34 0.23 -0.55 8.24 8.30 1p1hA1 VAL 239 HA 0.08 0.25 0.88 -0.75 4.13 4.58 1p1hA1 VAL 239 HB 0.11 0.03 -0.06 -0.04 2.12 2.17 1p1hA1 VAL 239 HG13 0.21 -0.03 -0.25 -0.04 0.97 0.85 1p1hA1 VAL 239 HG23 0.11 0.00 -0.34 -0.04 0.95 0.68 1p1hA1 ILE 240 H 0.03 0.50 0.25 -0.55 8.25 8.47 1p1hA1 ILE 240 HA 0.06 0.26 0.85 -0.75 4.18 4.59 1p1hA1 ILE 240 HB -0.09 -0.07 0.00 -0.04 1.89 1.70 1p1hA1 ILE 240 HG12 0.03 0.10 -0.06 -0.04 1.49 1.52 1p1hA1 ILE 240 HG13 -0.02 -0.04 -0.43 -0.04 1.21 0.69 1p1hA1 ILE 240 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.70 1p1hA1 ILE 240 HD13 -0.04 -0.03 -0.09 -0.04 0.88 0.68 1p1hA1 VAL 241 H 0.08 0.80 0.24 -0.55 8.24 8.81 1p1hA1 VAL 241 HA 0.06 0.26 1.09 -0.75 4.13 4.78 1p1hA1 VAL 241 HB 0.24 0.10 0.12 -0.04 2.12 2.54 1p1hA1 VAL 241 HG13 0.20 -0.03 -0.15 -0.04 0.97 0.95 1p1hA1 VAL 241 HG23 0.30 0.00 -0.16 -0.04 0.95 1.05 1p1hA1 LEU 242 H -0.03 0.55 0.31 -0.55 8.37 8.65 1p1hA1 LEU 242 HA -0.23 0.23 0.97 -0.75 4.35 4.56 1p1hA1 LEU 242 HB2 -0.09 0.09 -0.30 -0.04 1.64 1.31 1p1hA1 LEU 242 HB3 -0.08 -0.05 -0.03 -0.04 1.64 1.44 1p1hA1 LEU 242 HG -0.04 0.02 -0.09 -0.04 1.64 1.48 1p1hA1 LEU 242 HD13 -0.06 0.01 -0.14 -0.04 0.93 0.70 1p1hA1 LEU 242 HD23 -0.04 -0.04 -0.49 -0.04 0.89 0.28 1p1hA1 TRP 243 H -0.09 0.74 0.40 -0.55 7.97 8.47 1p1hA1 TRP 243 HA -0.17 0.00 0.80 -0.75 4.62 4.49 1p1hA1 TRP 243 HB2 -0.13 0.07 0.14 -0.04 3.23 3.27 1p1hA1 TRP 243 HB3 -0.14 -0.09 0.39 -0.04 3.23 3.35 1p1hA1 TRP 243 HD1 -0.05 -0.12 -0.18 -0.04 7.22 6.83 1p1hA1 TRP 243 HE1 -0.03 0.17 -0.28 -0.04 10.20 10.01 1p1hA1 TRP 243 HE3 -0.25 0.08 -0.00 -0.04 7.59 7.37 1p1hA1 TRP 243 HZ2 -0.03 0.43 -0.11 -0.04 7.44 7.68 1p1hA1 TRP 243 HZ3 -0.24 0.03 -0.15 -0.04 7.13 6.73 1p1hA1 TRP 243 HH2 -0.07 0.03 -0.06 -0.04 7.19 7.05 1p1hA1 THR 244 H -0.52 0.69 0.32 -0.55 8.28 8.22 1p1hA1 THR 244 HA -0.08 0.11 0.66 -0.75 4.39 4.33 1p1hA1 THR 244 HB -0.08 0.07 -0.16 -0.04 4.32 4.11 1p1hA1 THR 244 HG23 -0.16 0.02 -0.16 -0.04 1.22 0.87 1p1hA1 ALA 245 H -1.59 -0.01 -0.02 -0.55 8.40 6.23 1p1hA1 ALA 245 HA -0.42 0.10 0.74 -0.75 4.34 4.01 1p1hA1 ALA 245 HB3 -1.40 -0.03 -0.10 -0.04 1.41 -0.16 1p1hA1 ASN 246 H -0.14 0.06 0.11 -0.55 8.53 8.02 1p1hA1 ASN 246 HA 0.06 0.02 0.41 -0.75 4.76 4.49 1p1hA1 ASN 246 HB2 0.08 -0.04 0.08 -0.04 2.88 2.96 1p1hA1 ASN 246 HB3 0.09 0.14 0.04 -0.04 2.79 3.02 1p1hA1 ASN 246 HD21 0.01 -0.00 0.02 -0.04 7.03 7.01 1p1hA1 ASN 246 HD22 0.02 0.06 0.09 -0.04 7.74 7.86 1p1hA1 THR 247 H 0.14 0.08 0.18 -0.55 8.28 8.14 1p1hA1 THR 247 HA 0.27 -0.06 0.44 -0.75 4.39 4.28 1p1hA1 THR 247 HB 0.11 0.04 0.09 -0.04 4.32 4.52 1p1hA1 THR 247 HG23 0.13 0.03 -0.02 -0.04 1.22 1.32 1p1hA1 GLU 248 H 0.10 -0.05 0.17 -0.55 8.60 8.27 1p1hA1 GLU 248 HA 0.20 0.35 0.83 -0.75 4.29 4.91 1p1hA1 GLU 248 HB2 -0.02 -0.13 -0.06 -0.04 2.09 1.84 1p1hA1 GLU 248 HB3 0.20 0.10 0.08 -0.04 1.99 2.34 1p1hA1 GLU 248 HG2 0.24 0.07 -0.13 -0.04 2.34 2.48 1p1hA1 GLU 248 HG3 0.12 0.01 -0.04 -0.04 2.34 2.39 1p1hA1 ARG 249 H 0.21 0.59 0.30 -0.55 8.46 9.01 1p1hA1 ARG 249 HA 0.15 0.01 0.59 -0.75 4.34 4.34 1p1hA1 ARG 249 HB2 0.06 0.03 0.06 -0.04 1.90 2.01 1p1hA1 ARG 249 HB3 0.06 0.01 0.22 -0.04 1.80 2.06 1p1hA1 ARG 249 HG2 0.06 0.15 -0.16 -0.04 1.67 1.69 1p1hA1 ARG 249 HG3 0.05 -0.07 0.03 -0.04 1.67 1.63 1p1hA1 ARG 249 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 1p1hA1 ARG 249 HD3 -0.07 0.06 0.04 -0.04 3.22 3.22 1p1hA1 TYR 250 H 0.41 0.11 0.14 -0.55 8.29 8.41 1p1hA1 TYR 250 HA 0.02 -0.18 0.33 -0.75 4.56 3.97 1p1hA1 TYR 250 HB2 0.01 0.00 0.07 -0.04 3.06 3.11 1p1hA1 TYR 250 HB3 0.02 0.10 -0.11 -0.04 2.98 2.95 1p1hA1 TYR 250 HD2 0.01 0.02 0.06 -0.04 7.15 7.20 1p1hA1 TYR 250 HE2 0.01 0.01 -0.13 -0.04 6.85 6.70 1p1hA1 VAL 251 H -0.03 0.06 0.16 -0.55 8.24 7.88 1p1hA1 VAL 251 HA 0.13 0.17 0.83 -0.75 4.13 4.51 1p1hA1 VAL 251 HB -0.02 -0.07 0.11 -0.04 2.12 2.09 1p1hA1 VAL 251 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.82 1p1hA1 VAL 251 HG23 0.20 -0.00 -0.02 -0.04 0.95 1.09 1p1hA1 GLU 252 H 0.07 0.13 0.14 -0.55 8.60 8.39 1p1hA1 GLU 252 HA 0.06 0.11 0.55 -0.75 4.29 4.25 1p1hA1 GLU 252 HB2 0.05 -0.05 0.07 -0.04 2.09 2.12 1p1hA1 GLU 252 HB3 0.04 0.03 -0.08 -0.04 1.99 1.94 1p1hA1 GLU 252 HG2 0.04 0.01 -0.02 -0.04 2.34 2.33 1p1hA1 GLU 252 HG3 0.05 0.03 -0.03 -0.04 2.34 2.35 1p1hA1 VAL 253 H 0.03 0.21 0.13 -0.55 8.24 8.07 1p1hA1 VAL 253 HA -0.01 0.07 0.80 -0.75 4.13 4.25 1p1hA1 VAL 253 HB 0.01 0.06 0.06 -0.04 2.12 2.20 1p1hA1 VAL 253 HG13 0.03 0.01 0.16 -0.04 0.97 1.13 1p1hA1 VAL 253 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.79 1p1hA1 SER 254 H -0.02 0.13 0.10 -0.55 8.46 8.12 1p1hA1 SER 254 HA 0.01 0.30 0.93 -0.75 4.49 4.98 1p1hA1 SER 254 HB2 -0.01 -0.09 0.02 -0.04 3.95 3.83 1p1hA1 SER 254 HB3 0.02 0.12 0.02 -0.04 3.93 4.05 1p1hA1 PRO 255 HA 0.00 -0.05 0.47 -0.51 4.44 4.35 1p1hA1 PRO 255 HB2 0.01 0.06 0.01 -0.04 2.28 2.32 1p1hA1 PRO 255 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 1p1hA1 PRO 255 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1p1hA1 PRO 255 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 1p1hA1 PRO 255 HD2 0.01 0.10 0.22 -0.04 3.68 3.98 1p1hA1 PRO 255 HD3 0.01 0.20 0.19 -0.04 3.65 4.01 1p1hA1 GLY 256 H -0.00 0.09 0.14 -0.55 8.43 8.11 1p1hA1 GLY 256 HA2 -0.00 0.01 0.35 -0.51 4.01 3.86 1p1hA1 GLY 256 HA3 0.01 0.20 0.48 -0.51 4.01 4.18 1p1hA1 VAL 257 H -0.03 0.28 -0.50 -0.55 8.24 7.45 1p1hA1 VAL 257 HA -0.04 0.31 0.99 -0.75 4.13 4.63 1p1hA1 VAL 257 HB -0.08 0.07 -0.07 -0.04 2.12 1.99 1p1hA1 VAL 257 HG13 -0.11 0.02 0.06 -0.04 0.97 0.90 1p1hA1 VAL 257 HG23 -0.59 -0.01 -0.14 -0.04 0.95 0.17 1p1hA1 ASN 258 H -0.06 0.32 0.13 -0.55 8.53 8.36 1p1hA1 ASN 258 HA -0.04 0.22 0.86 -0.75 4.76 5.04 1p1hA1 ASN 258 HB2 -0.04 -0.06 0.18 -0.04 2.88 2.92 1p1hA1 ASN 258 HB3 -0.08 0.09 -0.05 -0.04 2.79 2.70 1p1hA1 ASN 258 HD21 -0.06 0.33 0.27 -0.04 7.03 7.53 1p1hA1 ASN 258 HD22 -0.13 -0.01 0.01 -0.04 7.74 7.57 1p1hA1 ASP 259 H -0.02 0.06 -0.14 -0.55 8.40 7.76 1p1hA1 ASP 259 HA 0.00 0.16 0.55 -0.75 4.63 4.59 1p1hA1 ASP 259 HB2 0.01 0.12 0.03 -0.04 2.71 2.82 1p1hA1 ASP 259 HB3 -0.00 0.06 -0.03 -0.04 2.70 2.69 1p1hA1 THR 260 H -0.00 0.07 -0.17 -0.55 8.28 7.63 1p1hA1 THR 260 HA 0.02 0.35 0.65 -0.75 4.39 4.65 1p1hA1 THR 260 HB 0.02 -0.01 0.07 -0.04 4.32 4.36 1p1hA1 THR 260 HG23 0.02 0.04 -0.21 -0.04 1.22 1.02 1p1hA1 MET 261 H 0.02 0.24 0.13 -0.55 8.47 8.32 1p1hA1 MET 261 HA 0.01 0.24 0.42 -0.75 4.52 4.44 1p1hA1 MET 261 HB2 0.02 0.04 0.03 -0.04 2.15 2.20 1p1hA1 MET 261 HB3 0.01 -0.08 0.13 -0.04 2.03 2.05 1p1hA1 MET 261 HG2 -0.06 -0.01 -0.24 -0.04 2.63 2.28 1p1hA1 MET 261 HG3 -0.05 0.02 0.03 -0.04 2.56 2.52 1p1hA1 MET 261 HE3 -0.47 0.01 -0.05 -0.04 2.10 1.55 1p1hA1 GLU 262 H 0.00 0.11 -0.07 -0.55 8.60 8.09 1p1hA1 GLU 262 HA -0.02 0.13 0.35 -0.75 4.29 4.00 1p1hA1 GLU 262 HB2 -0.00 -0.06 0.00 -0.04 2.09 1.99 1p1hA1 GLU 262 HB3 -0.02 0.08 0.01 -0.04 1.99 2.02 1p1hA1 GLU 262 HG2 0.00 0.10 0.02 -0.04 2.34 2.42 1p1hA1 GLU 262 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 1p1hA1 ASN 263 H -0.00 -0.03 -0.32 -0.55 8.53 7.63 1p1hA1 ASN 263 HA -0.01 0.10 0.36 -0.75 4.76 4.45 1p1hA1 ASN 263 HB2 -0.01 -0.24 -0.07 -0.04 2.88 2.52 1p1hA1 ASN 263 HB3 -0.01 0.11 -0.48 -0.04 2.79 2.37 1p1hA1 ASN 263 HD21 -0.00 0.06 0.02 -0.04 7.03 7.07 1p1hA1 ASN 263 HD22 -0.01 -0.23 -0.07 -0.04 7.74 7.40 1p1hA1 LEU 264 H -0.00 0.60 -0.05 -0.55 8.37 8.37 1p1hA1 LEU 264 HA -0.02 0.15 0.55 -0.75 4.35 4.27 1p1hA1 LEU 264 HB2 -0.01 -0.16 0.05 -0.04 1.64 1.48 1p1hA1 LEU 264 HB3 0.01 0.17 0.11 -0.04 1.64 1.88 1p1hA1 LEU 264 HG 0.01 -0.01 -0.26 -0.04 1.64 1.34 1p1hA1 LEU 264 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.81 1p1hA1 LEU 264 HD23 -0.01 -0.01 -0.24 -0.04 0.89 0.59 1p1hA1 LEU 265 H 0.03 0.65 -0.06 -0.55 8.37 8.44 1p1hA1 LEU 265 HA 0.21 -0.04 0.34 -0.75 4.35 4.10 1p1hA1 LEU 265 HB2 0.02 0.13 0.17 -0.04 1.64 1.92 1p1hA1 LEU 265 HB3 0.04 -0.03 -0.01 -0.04 1.64 1.59 1p1hA1 LEU 265 HG 0.08 -0.02 0.06 -0.04 1.64 1.72 1p1hA1 LEU 265 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 1p1hA1 LEU 265 HD23 0.40 -0.01 0.01 -0.04 0.89 1.25 1p1hA1 GLN 266 H -0.02 0.45 -0.33 -0.55 8.47 8.02 1p1hA1 GLN 266 HA -0.17 0.05 0.63 -0.75 4.36 4.12 1p1hA1 GLN 266 HB2 -0.08 0.04 0.10 -0.04 2.15 2.17 1p1hA1 GLN 266 HB3 -0.04 0.11 0.15 -0.04 2.02 2.20 1p1hA1 GLN 266 HG2 -0.06 -0.01 0.00 -0.04 2.40 2.29 1p1hA1 GLN 266 HG3 -0.06 -0.03 -0.09 -0.04 2.39 2.17 1p1hA1 GLN 266 HE21 -0.18 0.01 0.00 -0.04 6.97 6.77 1p1hA1 GLN 266 HE22 -0.11 -0.03 -0.01 -0.04 7.69 7.50 1p1hA1 SER 267 H -0.00 0.71 0.11 -0.55 8.46 8.74 1p1hA1 SER 267 HA 0.06 -0.01 0.43 -0.75 4.49 4.21 1p1hA1 SER 267 HB2 -0.01 0.10 0.16 -0.04 3.95 4.15 1p1hA1 SER 267 HB3 -0.03 -0.20 0.03 -0.04 3.93 3.70 1p1hA1 ILE 268 H 0.08 0.67 -0.18 -0.55 8.25 8.27 1p1hA1 ILE 268 HA 0.10 -0.02 0.38 -0.75 4.18 3.89 1p1hA1 ILE 268 HB 0.36 0.18 0.04 -0.04 1.89 2.43 1p1hA1 ILE 268 HG12 0.06 -0.09 -0.08 -0.04 1.49 1.34 1p1hA1 ILE 268 HG13 0.08 0.21 -0.07 -0.04 1.21 1.39 1p1hA1 ILE 268 HG23 0.22 -0.03 -0.27 -0.04 0.93 0.81 1p1hA1 ILE 268 HD13 0.05 -0.00 -0.13 -0.04 0.88 0.76 1p1hA1 LYS 269 H 0.04 0.42 -0.22 -0.55 8.42 8.11 1p1hA1 LYS 269 HA 0.05 -0.12 0.41 -0.75 4.32 3.91 1p1hA1 LYS 269 HB2 -0.22 0.22 0.24 -0.04 1.87 2.07 1p1hA1 LYS 269 HB3 -0.31 -0.06 0.07 -0.04 1.79 1.45 1p1hA1 LYS 269 HG2 -1.50 -0.09 0.08 -0.04 1.46 -0.10 1p1hA1 LYS 269 HG3 -0.79 0.19 0.19 -0.04 1.46 1.01 1p1hA1 LYS 269 HD2 -0.45 -0.00 0.01 -0.04 1.69 1.21 1p1hA1 LYS 269 HD3 -0.52 -0.05 0.04 -0.04 1.68 1.11 1p1hA1 LYS 269 HE2 -1.57 0.03 -0.02 -0.04 2.99 1.39 1p1hA1 LYS 269 HE3 -0.55 -0.03 -0.04 -0.04 2.99 2.34 1p1hA1 ASN 270 H -0.00 0.43 -0.41 -0.55 8.53 8.01 1p1hA1 ASN 270 HA -0.03 0.06 0.55 -0.75 4.76 4.59 1p1hA1 ASN 270 HB2 0.04 0.03 0.15 -0.04 2.88 3.06 1p1hA1 ASN 270 HB3 0.00 -0.08 0.09 -0.04 2.79 2.77 1p1hA1 ASN 270 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.93 1p1hA1 ASN 270 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.66 1p1hA1 ASP 271 H 0.04 0.47 -0.39 -0.55 8.40 7.97 1p1hA1 ASP 271 HA 0.00 0.00 0.40 -0.75 4.63 4.29 1p1hA1 ASP 271 HB2 -0.03 0.21 0.09 -0.04 2.71 2.94 1p1hA1 ASP 271 HB3 -0.06 0.05 0.28 -0.04 2.70 2.93 1p1hA1 HIS 272 H 0.13 0.40 -0.03 -0.55 8.41 8.37 1p1hA1 HIS 272 HA -0.01 0.10 0.38 -0.75 4.63 4.35 1p1hA1 HIS 272 HB2 0.00 0.14 0.08 -0.04 3.26 3.44 1p1hA1 HIS 272 HB3 0.02 -0.08 -0.07 -0.04 3.20 3.03 1p1hA1 HIS 272 HD2 -0.00 0.08 0.01 -0.04 6.97 7.01 1p1hA1 HIS 272 HE1 0.02 0.07 -0.02 -0.04 7.75 7.76 1p1hA1 GLU 273 H -0.29 0.15 0.16 -0.55 8.60 8.08 1p1hA1 GLU 273 HA 0.11 0.17 0.43 -0.75 4.29 4.24 1p1hA1 GLU 273 HB2 0.05 -0.02 0.05 -0.04 2.09 2.13 1p1hA1 GLU 273 HB3 0.02 0.03 0.11 -0.04 1.99 2.10 1p1hA1 GLU 273 HG2 -0.07 0.04 0.06 -0.04 2.34 2.34 1p1hA1 GLU 273 HG3 -0.19 -0.01 0.12 -0.04 2.34 2.22 1p1hA1 GLU 274 H 0.71 0.04 -0.37 -0.55 8.60 8.44 1p1hA1 GLU 274 HA 0.22 0.23 0.81 -0.75 4.29 4.79 1p1hA1 GLU 274 HB2 -0.23 -0.05 0.01 -0.04 2.09 1.77 1p1hA1 GLU 274 HB3 -0.01 0.06 0.18 -0.04 1.99 2.19 1p1hA1 GLU 274 HG2 0.09 -0.04 0.03 -0.04 2.34 2.39 1p1hA1 GLU 274 HG3 0.23 -0.07 -0.12 -0.04 2.34 2.34 1p1hA1 ILE 275 H 0.21 0.41 -0.50 -0.55 8.25 7.82 1p1hA1 ILE 275 HA -0.01 0.08 0.80 -0.75 4.18 4.29 1p1hA1 ILE 275 HB 0.09 0.24 0.09 -0.04 1.89 2.27 1p1hA1 ILE 275 HG12 0.04 -0.14 -0.29 -0.04 1.49 1.06 1p1hA1 ILE 275 HG13 0.06 -0.01 -0.27 -0.04 1.21 0.95 1p1hA1 ILE 275 HG23 0.06 -0.02 -0.14 -0.04 0.93 0.79 1p1hA1 ILE 275 HD13 -0.02 0.03 -0.12 -0.04 0.88 0.73 1p1hA1 ALA 276 H -0.18 0.14 0.01 -0.55 8.40 7.83 1p1hA1 ALA 276 HA -1.37 0.24 0.55 -0.75 4.34 3.01 1p1hA1 ALA 276 HB3 -0.55 0.00 0.03 -0.04 1.41 0.85 1p1hA1 PRO 277 HA -0.28 0.12 0.40 -0.51 4.44 4.17 1p1hA1 PRO 277 HB2 0.15 -0.03 0.07 -0.04 2.28 2.43 1p1hA1 PRO 277 HB3 -0.02 0.14 0.07 -0.04 2.02 2.16 1p1hA1 PRO 277 HG2 -0.08 -0.02 0.06 -0.04 2.03 1.95 1p1hA1 PRO 277 HG3 -0.87 0.07 -0.07 -0.04 2.03 1.12 1p1hA1 PRO 277 HD2 -0.38 0.09 0.18 -0.04 3.68 3.54 1p1hA1 PRO 277 HD3 -0.65 0.24 0.19 -0.04 3.65 3.39 1p1hA1 SER 278 H -0.31 0.16 -0.14 -0.55 8.46 7.62 1p1hA1 SER 278 HA 0.07 0.08 0.38 -0.75 4.49 4.27 1p1hA1 SER 278 HB2 -0.76 0.04 -0.02 -0.04 3.95 3.16 1p1hA1 SER 278 HB3 -1.88 0.03 0.04 -0.04 3.93 2.07 1p1hA1 THR 279 H -0.27 0.07 -0.36 -0.55 8.28 7.17 1p1hA1 THR 279 HA -0.24 0.08 0.32 -0.75 4.39 3.79 1p1hA1 THR 279 HB -0.13 0.26 0.05 -0.04 4.32 4.45 1p1hA1 THR 279 HG23 -0.09 0.02 -0.05 -0.04 1.22 1.06 1p1hA1 ILE 280 H -0.15 0.32 -0.35 -0.55 8.25 7.52 1p1hA1 ILE 280 HA -0.18 0.06 0.42 -0.75 4.18 3.72 1p1hA1 ILE 280 HB -0.33 0.09 0.06 -0.04 1.89 1.67 1p1hA1 ILE 280 HG12 -0.05 -0.02 -0.07 -0.04 1.49 1.31 1p1hA1 ILE 280 HG13 -0.07 0.10 -0.06 -0.04 1.21 1.15 1p1hA1 ILE 280 HG23 -0.30 -0.00 -0.13 -0.04 0.93 0.46 1p1hA1 ILE 280 HD13 0.08 0.00 -0.08 -0.04 0.88 0.84 1p1hA1 PHE 281 H -0.05 0.40 -0.10 -0.55 8.34 8.03 1p1hA1 PHE 281 HA -0.26 0.06 0.36 -0.75 4.62 4.03 1p1hA1 PHE 281 HB2 0.00 -0.01 0.18 -0.04 3.15 3.28 1p1hA1 PHE 281 HB3 0.13 -0.00 -0.07 -0.04 3.06 3.07 1p1hA1 PHE 281 HD2 -0.48 0.12 -0.15 -0.04 7.28 6.72 1p1hA1 PHE 281 HE2 -1.58 0.02 -0.03 -0.04 7.38 5.75 1p1hA1 PHE 281 HZ -0.51 -0.10 0.02 -0.04 7.32 6.69 1p1hA1 ALA 282 H -0.33 0.74 -0.09 -0.55 8.40 8.18 1p1hA1 ALA 282 HA -1.33 0.07 0.38 -0.75 4.34 2.71 1p1hA1 ALA 282 HB3 -0.71 -0.00 -0.02 -0.04 1.41 0.64 1p1hA1 ALA 283 H -0.22 0.53 -0.16 -0.55 8.40 8.00 1p1hA1 ALA 283 HA -0.09 0.01 0.37 -0.75 4.34 3.88 1p1hA1 ALA 283 HB3 -0.12 0.00 0.09 -0.04 1.41 1.34 1p1hA1 ALA 284 H -0.19 0.64 -0.19 -0.55 8.40 8.12 1p1hA1 ALA 284 HA -0.15 0.02 0.38 -0.75 4.34 3.83 1p1hA1 ALA 284 HB3 -0.19 -0.00 0.01 -0.04 1.41 1.19 1p1hA1 SER 285 H -0.03 0.38 -0.34 -0.55 8.46 7.93 1p1hA1 SER 285 HA 0.11 0.03 0.40 -0.75 4.49 4.27 1p1hA1 SER 285 HB2 0.16 0.05 0.11 -0.04 3.95 4.23 1p1hA1 SER 285 HB3 0.25 0.15 -0.06 -0.04 3.93 4.23 1p1hA1 ILE 286 H -0.00 0.49 -0.09 -0.55 8.25 8.11 1p1hA1 ILE 286 HA 0.05 0.11 0.31 -0.75 4.18 3.89 1p1hA1 ILE 286 HB -0.02 0.05 0.12 -0.04 1.89 2.00 1p1hA1 ILE 286 HG12 0.06 0.05 -0.07 -0.04 1.49 1.49 1p1hA1 ILE 286 HG13 0.03 0.13 0.04 -0.04 1.21 1.37 1p1hA1 ILE 286 HG23 0.02 -0.03 -0.31 -0.04 0.93 0.57 1p1hA1 ILE 286 HD13 0.03 -0.07 -0.14 -0.04 0.88 0.65 1p1hA1 LEU 287 H -0.03 0.53 -0.18 -0.55 8.37 8.14 1p1hA1 LEU 287 HA -0.00 0.02 0.39 -0.75 4.35 4.01 1p1hA1 LEU 287 HB2 -0.07 0.08 0.09 -0.04 1.64 1.70 1p1hA1 LEU 287 HB3 -0.04 -0.05 0.02 -0.04 1.64 1.54 1p1hA1 LEU 287 HG -0.06 0.13 0.05 -0.04 1.64 1.73 1p1hA1 LEU 287 HD13 -0.14 -0.05 -0.07 -0.04 0.93 0.63 1p1hA1 LEU 287 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1p1hA1 GLU 288 H 0.02 0.25 -0.64 -0.55 8.60 7.68 1p1hA1 GLU 288 HA 0.02 0.07 0.68 -0.75 4.29 4.31 1p1hA1 GLU 288 HB2 0.06 0.07 0.16 -0.04 2.09 2.34 1p1hA1 GLU 288 HB3 0.06 -0.05 0.08 -0.04 1.99 2.04 1p1hA1 GLU 288 HG2 0.01 0.15 0.04 -0.04 2.34 2.50 1p1hA1 GLU 288 HG3 0.06 -0.12 0.04 -0.04 2.34 2.29 1p1hA1 GLY 289 H 0.03 0.28 -0.32 -0.55 8.43 7.87 1p1hA1 GLY 289 HA2 0.02 0.03 0.27 -0.51 4.01 3.82 1p1hA1 GLY 289 HA3 0.01 0.05 0.45 -0.51 4.01 4.01 1p1hA1 VAL 290 H 0.07 0.45 -0.10 -0.55 8.24 8.11 1p1hA1 VAL 290 HA 0.05 0.27 0.92 -0.75 4.13 4.62 1p1hA1 VAL 290 HB 0.10 0.10 -0.12 -0.04 2.12 2.16 1p1hA1 VAL 290 HG13 0.09 0.00 -0.19 -0.04 0.97 0.83 1p1hA1 VAL 290 HG23 0.16 -0.00 -0.10 -0.04 0.95 0.97 1p1hA1 PRO 291 HA 0.18 0.35 0.49 -0.51 4.44 4.95 1p1hA1 PRO 291 HB2 0.11 -0.10 0.06 -0.04 2.28 2.30 1p1hA1 PRO 291 HB3 0.20 -0.03 0.00 -0.04 2.02 2.16 1p1hA1 PRO 291 HG2 0.08 0.04 0.08 -0.04 2.03 2.18 1p1hA1 PRO 291 HG3 0.05 0.01 0.13 -0.04 2.03 2.18 1p1hA1 PRO 291 HD2 0.06 0.30 0.41 -0.04 3.68 4.41 1p1hA1 PRO 291 HD3 0.03 0.30 0.37 -0.04 3.65 4.30 1p1hA1 TYR 292 H 0.28 0.48 0.32 -0.55 8.29 8.82 1p1hA1 TYR 292 HA 0.14 0.26 1.04 -0.75 4.56 5.24 1p1hA1 TYR 292 HB2 0.14 0.14 -0.05 -0.04 3.06 3.25 1p1hA1 TYR 292 HB3 0.22 -0.02 0.17 -0.04 2.98 3.30 1p1hA1 TYR 292 HD2 0.24 0.05 -0.24 -0.04 7.15 7.16 1p1hA1 TYR 292 HE2 -0.07 -0.09 -0.26 -0.04 6.85 6.39 1p1hA1 ILE 293 H -0.34 0.59 0.31 -0.55 8.25 8.26 1p1hA1 ILE 293 HA 0.19 0.34 1.08 -0.75 4.18 5.04 1p1hA1 ILE 293 HB -0.05 -0.08 0.07 -0.04 1.89 1.79 1p1hA1 ILE 293 HG12 0.08 0.02 -0.28 -0.04 1.49 1.28 1p1hA1 ILE 293 HG13 0.04 -0.01 -0.45 -0.04 1.21 0.75 1p1hA1 ILE 293 HG23 0.07 -0.02 -0.28 -0.04 0.93 0.66 1p1hA1 ILE 293 HD13 -0.01 0.00 -0.24 -0.04 0.88 0.60 1p1hA1 ASN 294 H 0.25 0.76 0.41 -0.55 8.53 9.39 1p1hA1 ASN 294 HA 0.05 0.01 0.96 -0.75 4.76 5.03 1p1hA1 ASN 294 HB2 -0.20 0.03 0.04 -0.04 2.88 2.71 1p1hA1 ASN 294 HB3 0.08 0.05 0.24 -0.04 2.79 3.11 1p1hA1 ASN 294 HD21 -0.20 0.29 0.02 -0.04 7.03 7.10 1p1hA1 ASN 294 HD22 -0.12 0.01 0.05 -0.04 7.74 7.64 1p1hA1 GLY 295 H 0.23 0.47 0.32 -0.55 8.43 8.90 1p1hA1 GLY 295 HA2 0.12 0.14 0.58 -0.51 4.01 4.34 1p1hA1 GLY 295 HA3 0.12 0.14 0.41 -0.51 4.01 4.17 1p1hA1 SER 296 H 0.17 0.06 -0.14 -0.55 8.46 8.00 1p1hA1 SER 296 HA 0.16 0.24 0.93 -0.75 4.49 5.07 1p1hA1 SER 296 HB2 0.05 -0.06 0.02 -0.04 3.95 3.91 1p1hA1 SER 296 HB3 0.21 -0.04 0.10 -0.04 3.93 4.15 1p1hA1 PRO 297 HA 0.07 0.17 0.42 -0.51 4.44 4.59 1p1hA1 PRO 297 HB2 0.17 0.08 -0.01 -0.04 2.28 2.48 1p1hA1 PRO 297 HB3 0.10 0.05 0.05 -0.04 2.02 2.17 1p1hA1 PRO 297 HG2 0.14 0.03 0.08 -0.04 2.03 2.23 1p1hA1 PRO 297 HG3 0.10 0.08 0.07 -0.04 2.03 2.24 1p1hA1 PRO 297 HD2 0.13 0.03 0.27 -0.04 3.68 4.07 1p1hA1 PRO 297 HD3 0.10 0.16 0.21 -0.04 3.65 4.08 1p1hA1 GLN 298 H -0.00 -0.06 -0.15 -0.55 8.47 7.71 1p1hA1 GLN 298 HA -0.31 0.10 0.32 -0.75 4.36 3.72 1p1hA1 GLN 298 HB2 -0.17 0.01 -0.14 -0.04 2.15 1.81 1p1hA1 GLN 298 HB3 -0.02 0.11 0.07 -0.04 2.02 2.14 1p1hA1 GLN 298 HG2 -0.39 -0.04 -0.33 -0.04 2.40 1.59 1p1hA1 GLN 298 HG3 -0.36 0.00 -0.18 -0.04 2.39 1.81 1p1hA1 GLN 298 HE21 -1.14 0.06 -0.06 -0.04 6.97 5.80 1p1hA1 GLN 298 HE22 -1.31 -0.04 -0.07 -0.04 7.69 6.24 1p1hA1 ASN 299 H -0.87 0.09 0.08 -0.55 8.53 7.28 1p1hA1 ASN 299 HA -0.27 0.22 0.72 -0.75 4.76 4.68 1p1hA1 ASN 299 HB2 -0.18 0.05 0.04 -0.04 2.88 2.74 1p1hA1 ASN 299 HB3 -0.44 0.11 0.06 -0.04 2.79 2.48 1p1hA1 ASN 299 HD21 -0.01 0.17 0.10 -0.04 7.03 7.25 1p1hA1 ASN 299 HD22 -0.06 0.04 0.05 -0.04 7.74 7.73 1p1hA1 THR 300 H -0.38 0.34 -0.13 -0.55 8.28 7.56 1p1hA1 THR 300 HA -0.29 0.07 0.37 -0.75 4.39 3.79 1p1hA1 THR 300 HB -0.45 -0.07 -0.13 -0.04 4.32 3.63 1p1hA1 THR 300 HG23 -0.59 0.02 -0.13 -0.04 1.22 0.48 1p1hA1 PHE 301 H -0.19 0.11 -0.26 -0.55 8.34 7.45 1p1hA1 PHE 301 HA -0.07 0.09 0.47 -0.75 4.62 4.35 1p1hA1 PHE 301 HB2 -0.02 0.03 0.05 -0.04 3.15 3.16 1p1hA1 PHE 301 HB3 -0.00 0.07 0.04 -0.04 3.06 3.12 1p1hA1 PHE 301 HD2 -0.01 0.04 -0.16 -0.04 7.28 7.11 1p1hA1 PHE 301 HE2 0.06 0.07 -0.23 -0.04 7.38 7.23 1p1hA1 PHE 301 HZ 0.33 0.12 -0.02 -0.04 7.32 7.70 1p1hA1 VAL 302 H -0.01 0.44 -0.10 -0.55 8.24 8.02 1p1hA1 VAL 302 HA 0.02 0.16 0.38 -0.75 4.13 3.93 1p1hA1 VAL 302 HB -0.01 0.05 0.15 -0.04 2.12 2.27 1p1hA1 VAL 302 HG13 -0.05 0.04 0.00 -0.04 0.97 0.92 1p1hA1 VAL 302 HG23 -0.02 -0.07 0.05 -0.04 0.95 0.86 1p1hA1 PRO 303 HA 0.04 0.10 0.41 -0.51 4.44 4.49 1p1hA1 PRO 303 HB2 0.03 0.17 0.07 -0.04 2.28 2.50 1p1hA1 PRO 303 HB3 0.03 0.07 0.14 -0.04 2.02 2.22 1p1hA1 PRO 303 HG2 0.01 0.10 0.21 -0.04 2.03 2.31 1p1hA1 PRO 303 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 1p1hA1 PRO 303 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 1p1hA1 PRO 303 HD3 0.03 0.19 0.19 -0.04 3.65 4.01 1p1hA1 GLY 304 H 0.01 0.48 -0.27 -0.55 8.43 8.11 1p1hA1 GLY 304 HA2 0.02 -0.07 -0.02 -0.51 4.01 3.42 1p1hA1 GLY 304 HA3 0.00 0.03 -0.20 -0.51 4.01 3.33 1p1hA1 LEU 305 H 0.03 0.28 -0.32 -0.55 8.37 7.81 1p1hA1 LEU 305 HA 0.02 0.09 0.50 -0.75 4.35 4.20 1p1hA1 LEU 305 HB2 0.01 -0.06 0.12 -0.04 1.64 1.67 1p1hA1 LEU 305 HB3 0.13 0.07 0.00 -0.04 1.64 1.80 1p1hA1 LEU 305 HG 0.06 0.04 -0.13 -0.04 1.64 1.57 1p1hA1 LEU 305 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.81 1p1hA1 LEU 305 HD23 -0.12 -0.02 -0.02 -0.04 0.89 0.68 1p1hA1 VAL 306 H 0.06 0.49 -0.18 -0.55 8.24 8.06 1p1hA1 VAL 306 HA -0.02 0.08 0.26 -0.75 4.13 3.70 1p1hA1 VAL 306 HB 0.05 0.05 0.00 -0.04 2.12 2.18 1p1hA1 VAL 306 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 1p1hA1 VAL 306 HG23 0.03 0.06 -0.14 -0.04 0.95 0.85 1p1hA1 GLN 307 H 0.04 0.28 -0.49 -0.55 8.47 7.75 1p1hA1 GLN 307 HA 0.05 0.10 0.48 -0.75 4.36 4.24 1p1hA1 GLN 307 HB2 0.05 0.20 0.16 -0.04 2.15 2.52 1p1hA1 GLN 307 HB3 0.04 -0.06 0.10 -0.04 2.02 2.06 1p1hA1 GLN 307 HG2 0.08 0.03 0.01 -0.04 2.40 2.48 1p1hA1 GLN 307 HG3 0.06 0.08 0.08 -0.04 2.39 2.57 1p1hA1 GLN 307 HE21 0.05 -0.06 0.06 -0.04 6.97 6.98 1p1hA1 GLN 307 HE22 0.10 0.13 0.02 -0.04 7.69 7.89 1p1hA1 LEU 308 H 0.03 0.31 -0.28 -0.55 8.37 7.87 1p1hA1 LEU 308 HA 0.01 -0.03 0.37 -0.75 4.35 3.95 1p1hA1 LEU 308 HB2 0.01 0.08 0.25 -0.04 1.64 1.94 1p1hA1 LEU 308 HB3 0.01 0.13 0.07 -0.04 1.64 1.81 1p1hA1 LEU 308 HG -0.02 -0.08 0.05 -0.04 1.64 1.54 1p1hA1 LEU 308 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 1p1hA1 LEU 308 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.77 1p1hA1 ALA 309 H 0.02 0.44 -0.25 -0.55 8.40 8.06 1p1hA1 ALA 309 HA 0.03 0.05 0.37 -0.75 4.34 4.04 1p1hA1 ALA 309 HB3 -0.02 0.09 0.03 -0.04 1.41 1.47 1p1hA1 GLU 310 H -0.01 0.33 -0.23 -0.55 8.60 8.15 1p1hA1 GLU 310 HA -0.07 0.05 0.46 -0.75 4.29 3.98 1p1hA1 GLU 310 HB2 0.04 0.05 0.24 -0.04 2.09 2.37 1p1hA1 GLU 310 HB3 0.02 -0.04 0.06 -0.04 1.99 2.00 1p1hA1 GLU 310 HG2 -0.25 -0.06 0.07 -0.04 2.34 2.06 1p1hA1 GLU 310 HG3 -0.08 0.35 0.18 -0.04 2.34 2.75 1p1hA1 HIS 311 H 0.13 0.72 -0.01 -0.55 8.41 8.71 1p1hA1 HIS 311 HA 0.01 -0.03 0.38 -0.75 4.63 4.25 1p1hA1 HIS 311 HB2 0.02 -0.10 0.10 -0.04 3.26 3.23 1p1hA1 HIS 311 HB3 0.01 0.11 0.19 -0.04 3.20 3.47 1p1hA1 HIS 311 HD2 0.02 -0.11 0.00 -0.04 6.97 6.84 1p1hA1 HIS 311 HE1 0.02 0.01 -0.05 -0.04 7.75 7.68 1p1hA1 GLU 312 H 0.14 0.71 -0.04 -0.55 8.60 8.87 1p1hA1 GLU 312 HA 0.16 -0.01 0.40 -0.75 4.29 4.09 1p1hA1 GLU 312 HB2 0.05 -0.05 0.05 -0.04 2.09 2.10 1p1hA1 GLU 312 HB3 0.05 0.07 0.01 -0.04 1.99 2.08 1p1hA1 GLU 312 HG2 0.04 0.20 0.06 -0.04 2.34 2.59 1p1hA1 GLU 312 HG3 0.02 -0.08 -0.21 -0.04 2.34 2.03 1p1hA1 GLY 313 H 0.04 0.36 -0.39 -0.55 8.43 7.89 1p1hA1 GLY 313 HA2 0.02 -0.04 0.35 -0.51 4.01 3.84 1p1hA1 GLY 313 HA3 0.01 0.01 0.51 -0.51 4.01 4.02 1p1hA1 THR 314 H 0.04 0.36 0.10 -0.55 8.28 8.23 1p1hA1 THR 314 HA -0.09 0.21 0.83 -0.75 4.39 4.59 1p1hA1 THR 314 HB 0.01 0.12 -0.17 -0.04 4.32 4.23 1p1hA1 THR 314 HG23 0.05 -0.05 -0.04 -0.04 1.22 1.13 1p1hA1 PHE 315 H -0.00 0.16 0.07 -0.55 8.34 8.02 1p1hA1 PHE 315 HA 0.00 0.27 0.64 -0.75 4.62 4.77 1p1hA1 PHE 315 HB2 0.08 -0.03 0.11 -0.04 3.15 3.26 1p1hA1 PHE 315 HB3 0.07 -0.06 0.00 -0.04 3.06 3.03 1p1hA1 PHE 315 HD2 0.09 -0.02 -0.22 -0.04 7.28 7.08 1p1hA1 PHE 315 HE2 0.22 0.13 -0.37 -0.04 7.38 7.32 1p1hA1 PHE 315 HZ 0.29 -0.09 0.01 -0.04 7.32 7.48 1p1hA1 ILE 316 H 0.04 0.71 0.52 -0.55 8.25 8.98 1p1hA1 ILE 316 HA 0.21 0.21 0.91 -0.75 4.18 4.75 1p1hA1 ILE 316 HB -0.41 -0.13 0.09 -0.04 1.89 1.41 1p1hA1 ILE 316 HG12 -0.15 0.26 -0.01 -0.04 1.49 1.54 1p1hA1 ILE 316 HG13 -0.38 -0.09 -0.16 -0.04 1.21 0.53 1p1hA1 ILE 316 HG23 0.13 0.01 -0.19 -0.04 0.93 0.84 1p1hA1 ILE 316 HD13 -0.53 -0.04 -0.14 -0.04 0.88 0.13 1p1hA1 ALA 317 H 0.27 0.45 0.42 -0.55 8.40 8.99 1p1hA1 ALA 317 HA -0.06 0.07 0.47 -0.75 4.34 4.06 1p1hA1 ALA 317 HB3 0.07 0.03 -0.03 -0.04 1.41 1.44 1p1hA1 GLY 318 H 0.12 0.20 0.13 -0.55 8.43 8.34 1p1hA1 GLY 318 HA2 0.17 0.07 0.14 -0.51 4.01 3.88 1p1hA1 GLY 318 HA3 0.24 0.05 1.18 -0.51 4.01 4.97 1p1hA1 ASP 319 H 0.14 0.63 0.24 -0.55 8.40 8.86 1p1hA1 ASP 319 HA 0.05 0.07 0.40 -0.75 4.63 4.39 1p1hA1 ASP 319 HB2 0.12 0.59 0.82 -0.04 2.71 4.20 1p1hA1 ASP 319 HB3 0.08 -0.03 0.20 -0.04 2.70 2.90 1p1hA1 ASP 320 H 0.08 0.21 -0.32 -0.55 8.40 7.83 1p1hA1 ASP 320 HA 0.10 -0.02 -0.15 -0.75 4.63 3.80 1p1hA1 ASP 320 HB2 0.08 0.00 -0.53 -0.04 2.71 2.22 1p1hA1 ASP 320 HB3 0.07 -0.02 0.07 -0.04 2.70 2.78 1p1hA1 LEU 321 H 0.10 0.50 0.18 -0.55 8.37 8.59 1p1hA1 LEU 321 HA 0.13 0.23 0.54 -0.75 4.35 4.49 1p1hA1 LEU 321 HB2 0.08 -0.10 0.14 -0.04 1.64 1.71 1p1hA1 LEU 321 HB3 0.10 0.06 -0.02 -0.04 1.64 1.74 1p1hA1 LEU 321 HG 0.09 0.07 0.23 -0.04 1.64 1.99 1p1hA1 LEU 321 HD13 0.05 -0.02 0.01 -0.04 0.93 0.93 1p1hA1 LEU 321 HD23 0.08 0.02 -0.04 -0.04 0.89 0.92 1p1hA1 LYS 322 H 0.13 0.69 0.11 -0.55 8.42 8.79 1p1hA1 LYS 322 HA 0.04 -0.03 0.44 -0.75 4.32 4.01 1p1hA1 LYS 322 HB2 0.04 0.00 -0.53 -0.04 1.87 1.34 1p1hA1 LYS 322 HB3 0.03 0.04 -0.05 -0.04 1.79 1.76 1p1hA1 LYS 322 HG2 -0.04 -0.03 -0.20 -0.04 1.46 1.15 1p1hA1 LYS 322 HG3 -0.02 -0.05 -0.13 -0.04 1.46 1.23 1p1hA1 LYS 322 HD2 -0.24 0.15 -0.06 -0.04 1.69 1.50 1p1hA1 LYS 322 HD3 -0.14 -0.15 -0.12 -0.04 1.68 1.22 1p1hA1 LYS 322 HE2 -0.05 0.01 -0.28 -0.04 2.99 2.62 1p1hA1 LYS 322 HE3 -0.06 -0.02 -0.52 -0.04 2.99 2.35 1p1hA1 SER 323 H 0.03 0.11 0.17 -0.55 8.46 8.22 1p1hA1 SER 323 HA 0.05 0.16 0.45 -0.75 4.49 4.39 1p1hA1 SER 323 HB2 0.03 -0.06 0.11 -0.04 3.95 3.98 1p1hA1 SER 323 HB3 0.03 0.14 0.09 -0.04 3.93 4.16 1p1hA1 GLY 324 H 0.03 0.16 0.12 -0.55 8.43 8.19 1p1hA1 GLY 324 HA2 0.02 0.16 0.37 -0.51 4.01 4.05 1p1hA1 GLY 324 HA3 0.02 0.09 0.30 -0.51 4.01 3.91 1p1hA1 GLN 325 H 0.01 0.08 -0.16 -0.55 8.47 7.85 1p1hA1 GLN 325 HA 0.01 0.11 0.29 -0.75 4.36 4.02 1p1hA1 GLN 325 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.11 1p1hA1 GLN 325 HB3 -0.00 -0.00 -0.05 -0.04 2.02 1.92 1p1hA1 GLN 325 HG2 -0.01 0.06 -0.08 -0.04 2.40 2.33 1p1hA1 GLN 325 HG3 0.01 0.02 -0.15 -0.04 2.39 2.22 1p1hA1 GLN 325 HE21 0.02 0.11 -0.27 -0.04 6.97 6.78 1p1hA1 GLN 325 HE22 0.01 0.01 -0.19 -0.04 7.69 7.47 1p1hA1 THR 326 H 0.01 0.03 -0.41 -0.55 8.28 7.36 1p1hA1 THR 326 HA 0.01 0.08 0.36 -0.75 4.39 4.09 1p1hA1 THR 326 HB -0.01 0.14 0.06 -0.04 4.32 4.47 1p1hA1 THR 326 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 1p1hA1 LYS 327 H -0.02 0.51 -0.19 -0.55 8.42 8.16 1p1hA1 LYS 327 HA -0.09 0.00 0.33 -0.75 4.32 3.81 1p1hA1 LYS 327 HB2 -0.04 0.11 0.16 -0.04 1.87 2.06 1p1hA1 LYS 327 HB3 -0.11 -0.05 -0.01 -0.04 1.79 1.58 1p1hA1 LYS 327 HG2 -0.21 0.04 -0.03 -0.04 1.46 1.22 1p1hA1 LYS 327 HG3 -0.06 0.22 -0.11 -0.04 1.46 1.48 1p1hA1 LYS 327 HD2 -0.01 -0.10 -0.06 -0.04 1.69 1.49 1p1hA1 LYS 327 HD3 -0.11 -0.03 -0.04 -0.04 1.68 1.46 1p1hA1 LYS 327 HE2 0.04 0.19 -0.24 -0.04 2.99 2.93 1p1hA1 LYS 327 HE3 0.11 -0.06 -0.07 -0.04 2.99 2.93 1p1hA1 LEU 328 H -0.00 0.59 -0.08 -0.55 8.37 8.34 1p1hA1 LEU 328 HA -0.00 -0.02 0.34 -0.75 4.35 3.92 1p1hA1 LEU 328 HB2 0.02 0.10 0.10 -0.04 1.64 1.81 1p1hA1 LEU 328 HB3 0.05 0.02 -0.10 -0.04 1.64 1.57 1p1hA1 LEU 328 HG 0.00 -0.01 0.01 -0.04 1.64 1.60 1p1hA1 LEU 328 HD13 0.02 -0.00 -0.08 -0.04 0.93 0.83 1p1hA1 LEU 328 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1p1hA1 LYS 329 H 0.05 0.56 -0.32 -0.55 8.42 8.15 1p1hA1 LYS 329 HA 0.21 -0.02 0.38 -0.75 4.32 4.13 1p1hA1 LYS 329 HB2 0.06 0.20 0.22 -0.04 1.87 2.30 1p1hA1 LYS 329 HB3 0.14 -0.04 -0.02 -0.04 1.79 1.83 1p1hA1 LYS 329 HG2 0.15 -0.06 -0.02 -0.04 1.46 1.49 1p1hA1 LYS 329 HG3 0.07 0.17 0.04 -0.04 1.46 1.71 1p1hA1 LYS 329 HD2 -0.01 -0.06 -0.11 -0.04 1.69 1.47 1p1hA1 LYS 329 HD3 0.01 -0.06 -0.13 -0.04 1.68 1.47 1p1hA1 LYS 329 HE2 0.04 0.03 -0.05 -0.04 2.99 2.97 1p1hA1 LYS 329 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.86 1p1hA1 SER 330 H 0.02 0.62 -0.02 -0.55 8.46 8.53 1p1hA1 SER 330 HA 0.02 0.01 0.41 -0.75 4.49 4.18 1p1hA1 SER 330 HB2 -0.02 0.02 0.16 -0.04 3.95 4.06 1p1hA1 SER 330 HB3 -0.04 0.30 0.31 -0.04 3.93 4.45 1p1hA1 VAL 331 H -0.01 0.59 -0.02 -0.55 8.24 8.25 1p1hA1 VAL 331 HA 0.00 -0.08 0.40 -0.75 4.13 3.70 1p1hA1 VAL 331 HB -0.01 0.12 0.14 -0.04 2.12 2.32 1p1hA1 VAL 331 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.79 1p1hA1 VAL 331 HG23 -0.03 -0.00 0.00 -0.04 0.95 0.88 1p1hA1 LEU 332 H 0.01 0.71 -0.11 -0.55 8.37 8.43 1p1hA1 LEU 332 HA 0.04 -0.01 0.40 -0.75 4.35 4.03 1p1hA1 LEU 332 HB2 -0.01 0.24 0.15 -0.04 1.64 1.98 1p1hA1 LEU 332 HB3 -0.26 0.02 0.02 -0.04 1.64 1.38 1p1hA1 LEU 332 HG -0.05 -0.03 -0.07 -0.04 1.64 1.45 1p1hA1 LEU 332 HD13 -0.18 -0.02 -0.06 -0.04 0.93 0.63 1p1hA1 LEU 332 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1p1hA1 ALA 333 H -0.02 0.80 0.04 -0.55 8.40 8.67 1p1hA1 ALA 333 HA -0.12 0.00 0.43 -0.75 4.34 3.91 1p1hA1 ALA 333 HB3 0.06 0.01 0.08 -0.04 1.41 1.51 1p1hA1 GLN 334 H 0.02 0.60 -0.09 -0.55 8.47 8.45 1p1hA1 GLN 334 HA 0.01 0.02 0.40 -0.75 4.36 4.04 1p1hA1 GLN 334 HB2 0.02 0.04 0.15 -0.04 2.15 2.31 1p1hA1 GLN 334 HB3 0.04 0.09 0.13 -0.04 2.02 2.23 1p1hA1 GLN 334 HG2 0.02 -0.11 -0.01 -0.04 2.40 2.25 1p1hA1 GLN 334 HG3 0.03 0.02 -0.08 -0.04 2.39 2.31 1p1hA1 GLN 334 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 1p1hA1 GLN 334 HE22 0.00 -0.13 0.02 -0.04 7.69 7.55 1p1hA1 PHE 335 H 0.15 0.54 -0.12 -0.55 8.34 8.35 1p1hA1 PHE 335 HA -0.03 -0.01 0.39 -0.75 4.62 4.22 1p1hA1 PHE 335 HB2 -0.03 -0.04 0.10 -0.04 3.15 3.13 1p1hA1 PHE 335 HB3 -0.06 0.13 0.21 -0.04 3.06 3.30 1p1hA1 PHE 335 HD2 -0.05 0.01 -0.01 -0.04 7.28 7.19 1p1hA1 PHE 335 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.24 1p1hA1 PHE 335 HZ -0.02 -0.01 -0.06 -0.04 7.32 7.19 1p1hA1 LEU 336 H -0.09 0.50 -0.14 -0.55 8.37 8.10 1p1hA1 LEU 336 HA -0.61 -0.03 0.32 -0.75 4.35 3.28 1p1hA1 LEU 336 HB2 -0.11 0.14 0.14 -0.04 1.64 1.76 1p1hA1 LEU 336 HB3 -0.14 -0.04 -0.07 -0.04 1.64 1.35 1p1hA1 LEU 336 HG -0.09 0.32 0.09 -0.04 1.64 1.92 1p1hA1 LEU 336 HD13 -0.16 -0.04 -0.09 -0.04 0.93 0.61 1p1hA1 LEU 336 HD23 -0.16 -0.03 -0.07 -0.04 0.89 0.59 1p1hA1 VAL 337 H -0.08 0.47 -0.10 -0.55 8.24 7.98 1p1hA1 VAL 337 HA -0.05 0.16 0.49 -0.75 4.13 3.97 1p1hA1 VAL 337 HB -0.00 0.05 0.17 -0.04 2.12 2.29 1p1hA1 VAL 337 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.84 1p1hA1 VAL 337 HG23 0.08 0.01 0.03 -0.04 0.95 1.04 1p1hA1 ASP 338 H -0.07 0.69 -0.04 -0.55 8.40 8.43 1p1hA1 ASP 338 HA -0.03 -0.02 0.39 -0.75 4.63 4.22 1p1hA1 ASP 338 HB2 -0.03 0.14 0.15 -0.04 2.71 2.93 1p1hA1 ASP 338 HB3 -0.00 -0.06 -0.01 -0.04 2.70 2.59 1p1hA1 ALA 339 H -0.23 0.42 -0.44 -0.55 8.40 7.60 1p1hA1 ALA 339 HA -0.10 0.06 0.62 -0.75 4.34 4.18 1p1hA1 ALA 339 HB3 -0.31 -0.01 0.08 -0.04 1.41 1.13 1p1hA1 GLY 340 H -0.10 0.57 -0.37 -0.55 8.43 7.98 1p1hA1 GLY 340 HA2 -0.08 0.01 0.28 -0.51 4.01 3.71 1p1hA1 GLY 340 HA3 -0.08 0.01 0.51 -0.51 4.01 3.95 1p1hA1 ILE 341 H -0.14 0.59 0.00 -0.55 8.25 8.15 1p1hA1 ILE 341 HA -0.11 0.13 0.67 -0.75 4.18 4.12 1p1hA1 ILE 341 HB -0.16 -0.08 -0.06 -0.04 1.89 1.54 1p1hA1 ILE 341 HG12 -0.20 0.08 -0.17 -0.04 1.49 1.16 1p1hA1 ILE 341 HG13 -0.20 -0.09 -0.06 -0.04 1.21 0.81 1p1hA1 ILE 341 HG23 -0.08 -0.01 -0.24 -0.04 0.93 0.55 1p1hA1 ILE 341 HD13 -0.10 0.00 -0.13 -0.04 0.88 0.61 1p1hA1 LYS 342 H -0.11 0.36 0.11 -0.55 8.42 8.22 1p1hA1 LYS 342 HA -0.09 0.25 0.86 -0.75 4.32 4.59 1p1hA1 LYS 342 HB2 -0.26 0.00 -0.05 -0.04 1.87 1.52 1p1hA1 LYS 342 HB3 -0.15 -0.05 0.19 -0.04 1.79 1.74 1p1hA1 LYS 342 HG2 -0.10 0.01 -0.32 -0.04 1.46 1.01 1p1hA1 LYS 342 HG3 -0.84 0.01 -0.14 -0.04 1.46 0.45 1p1hA1 LYS 342 HD2 -0.34 0.05 -0.01 -0.04 1.69 1.35 1p1hA1 LYS 342 HD3 -0.15 -0.10 0.01 -0.04 1.68 1.39 1p1hA1 LYS 342 HE2 0.02 -0.05 -0.08 -0.04 2.99 2.84 1p1hA1 LYS 342 HE3 -0.42 0.04 -0.16 -0.04 2.99 2.41 1p1hA1 PRO 343 HA 0.08 -0.04 0.48 -0.51 4.44 4.45 1p1hA1 PRO 343 HB2 0.15 0.01 -0.01 -0.04 2.28 2.40 1p1hA1 PRO 343 HB3 0.18 -0.00 -0.01 -0.04 2.02 2.15 1p1hA1 PRO 343 HG2 0.06 0.04 0.02 -0.04 2.03 2.11 1p1hA1 PRO 343 HG3 0.03 -0.02 -0.09 -0.04 2.03 1.91 1p1hA1 PRO 343 HD2 0.23 0.09 0.16 -0.04 3.68 4.11 1p1hA1 PRO 343 HD3 0.02 0.56 -0.12 -0.04 3.65 4.07 1p1hA1 VAL 344 H 0.10 0.45 0.52 -0.55 8.24 8.76 1p1hA1 VAL 344 HA 0.12 0.30 1.06 -0.75 4.13 4.86 1p1hA1 VAL 344 HB 0.11 -0.07 0.15 -0.04 2.12 2.27 1p1hA1 VAL 344 HG13 0.06 0.03 0.02 -0.04 0.97 1.04 1p1hA1 VAL 344 HG23 0.14 0.03 0.03 -0.04 0.95 1.11 1p1hA1 SER 345 H 0.15 0.26 0.31 -0.55 8.46 8.63 1p1hA1 SER 345 HA 0.07 0.29 0.57 -0.75 4.49 4.66 1p1hA1 SER 345 HB2 0.08 0.03 0.17 -0.04 3.95 4.18 1p1hA1 SER 345 HB3 0.12 0.05 -0.08 -0.04 3.93 3.97 1p1hA1 ILE 346 H 0.07 0.41 0.16 -0.55 8.25 8.35 1p1hA1 ILE 346 HA -0.13 0.37 0.98 -0.75 4.18 4.65 1p1hA1 ILE 346 HB 0.12 -0.04 0.10 -0.04 1.89 2.03 1p1hA1 ILE 346 HG12 0.30 0.07 -0.09 -0.04 1.49 1.73 1p1hA1 ILE 346 HG13 0.14 -0.12 -0.80 -0.04 1.21 0.38 1p1hA1 ILE 346 HG23 -0.33 -0.01 -0.12 -0.04 0.93 0.43 1p1hA1 ILE 346 HD13 0.27 0.00 -0.12 -0.04 0.88 0.99 1p1hA1 ALA 347 H -0.06 0.36 0.19 -0.55 8.40 8.35 1p1hA1 ALA 347 HA -0.18 0.05 0.84 -0.75 4.34 4.29 1p1hA1 ALA 347 HB3 0.12 -0.00 0.14 -0.04 1.41 1.63 1p1hA1 SER 348 H -0.33 0.82 0.49 -0.55 8.46 8.89 1p1hA1 SER 348 HA -0.16 0.12 1.09 -0.75 4.49 4.78 1p1hA1 SER 348 HB2 -0.21 0.06 0.26 -0.04 3.95 4.03 1p1hA1 SER 348 HB3 -0.13 -0.04 0.05 -0.04 3.93 3.77 1p1hA1 TYR 349 H 0.04 0.79 0.56 -0.55 8.29 9.13 1p1hA1 TYR 349 HA -0.01 0.21 1.03 -0.75 4.56 5.03 1p1hA1 TYR 349 HB2 -0.00 0.00 0.09 -0.04 3.06 3.11 1p1hA1 TYR 349 HB3 0.02 -0.06 0.11 -0.04 2.98 3.02 1p1hA1 TYR 349 HD2 0.00 0.04 -0.07 -0.04 7.15 7.08 1p1hA1 TYR 349 HE2 -0.01 -0.01 -0.09 -0.04 6.85 6.70 1p1hA1 ASN 350 H 0.15 0.24 0.30 -0.55 8.53 8.67 1p1hA1 ASN 350 HA -0.12 0.26 0.67 -0.75 4.76 4.81 1p1hA1 ASN 350 HB2 -0.06 -0.03 0.17 -0.04 2.88 2.91 1p1hA1 ASN 350 HB3 -0.02 0.16 0.20 -0.04 2.79 3.09 1p1hA1 ASN 350 HD21 0.04 -0.03 -0.11 -0.04 7.03 6.88 1p1hA1 ASN 350 HD22 0.01 -0.02 -0.27 -0.04 7.74 7.42 1p1hA1 HIS 351 H -0.35 0.50 0.41 -0.55 8.41 8.42 1p1hA1 HIS 351 HA 0.06 0.35 0.87 -0.75 4.63 5.15 1p1hA1 HIS 351 HB2 0.01 -0.04 -0.12 -0.04 3.26 3.07 1p1hA1 HIS 351 HB3 0.04 -0.06 -0.07 -0.04 3.20 3.07 1p1hA1 HIS 351 HD2 0.02 -0.01 -0.13 -0.04 6.97 6.81 1p1hA1 HIS 351 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.70 1p1hA1 LEU 352 H 0.16 0.40 0.39 -0.55 8.37 8.78 1p1hA1 LEU 352 HA 0.07 0.34 0.88 -0.75 4.35 4.88 1p1hA1 LEU 352 HB2 0.07 0.03 0.11 -0.04 1.64 1.81 1p1hA1 LEU 352 HB3 0.04 0.02 -0.01 -0.04 1.64 1.66 1p1hA1 LEU 352 HG 0.09 -0.06 -0.03 -0.04 1.64 1.60 1p1hA1 LEU 352 HD13 0.09 0.02 -0.06 -0.04 0.93 0.94 1p1hA1 LEU 352 HD23 0.23 -0.07 -0.08 -0.04 0.89 0.94 1p1hA1 GLY 353 H 0.01 0.77 0.14 -0.55 8.43 8.81 1p1hA1 GLY 353 HA2 -0.46 0.08 0.63 -0.51 4.01 3.75 1p1hA1 GLY 353 HA3 -0.15 -0.00 0.38 -0.51 4.01 3.73 1p1hA1 ASN 354 H 0.15 0.02 -0.11 -0.55 8.53 8.04 1p1hA1 ASN 354 HA 0.10 0.31 0.70 -0.75 4.76 5.11 1p1hA1 ASN 354 HB2 0.06 -0.11 0.18 -0.04 2.88 2.98 1p1hA1 ASN 354 HB3 0.06 0.11 -0.04 -0.04 2.79 2.88 1p1hA1 ASN 354 HD21 0.06 0.02 0.04 -0.04 7.03 7.12 1p1hA1 ASN 354 HD22 0.05 0.02 0.11 -0.04 7.74 7.87 1p1hA1 ASN 355 H 0.08 0.21 0.16 -0.55 8.53 8.43 1p1hA1 ASN 355 HA 0.17 0.16 0.39 -0.75 4.76 4.73 1p1hA1 ASN 355 HB2 0.05 0.11 0.14 -0.04 2.88 3.14 1p1hA1 ASN 355 HB3 0.04 -0.06 0.07 -0.04 2.79 2.80 1p1hA1 ASN 355 HD21 0.03 0.06 0.00 -0.04 7.03 7.08 1p1hA1 ASN 355 HD22 0.01 -0.06 -0.02 -0.04 7.74 7.63 1p1hA1 ASP 356 H 0.08 0.05 -0.20 -0.55 8.40 7.78 1p1hA1 ASP 356 HA 0.05 0.09 0.42 -0.75 4.63 4.43 1p1hA1 ASP 356 HB2 0.05 -0.02 0.09 -0.04 2.71 2.79 1p1hA1 ASP 356 HB3 0.07 -0.06 0.07 -0.04 2.70 2.74 1p1hA1 GLY 357 H 0.15 0.07 -0.21 -0.55 8.43 7.90 1p1hA1 GLY 357 HA2 0.10 0.13 0.32 -0.51 4.01 4.05 1p1hA1 GLY 357 HA3 0.24 0.06 0.16 -0.51 4.01 3.96 1p1hA1 TYR 358 H 0.07 0.22 -0.49 -0.55 8.29 7.54 1p1hA1 TYR 358 HA -1.32 0.05 0.36 -0.75 4.56 2.91 1p1hA1 TYR 358 HB2 -0.54 0.08 -0.05 -0.04 3.06 2.51 1p1hA1 TYR 358 HB3 -0.21 0.04 0.11 -0.04 2.98 2.88 1p1hA1 TYR 358 HD2 -0.58 -0.01 0.00 -0.04 7.15 6.52 1p1hA1 TYR 358 HE2 -0.05 -0.01 -0.01 -0.04 6.85 6.75 1p1hA1 ASN 359 H -0.04 0.52 -0.17 -0.55 8.53 8.29 1p1hA1 ASN 359 HA -0.20 0.02 0.50 -0.75 4.76 4.32 1p1hA1 ASN 359 HB2 -0.02 -0.02 0.19 -0.04 2.88 2.99 1p1hA1 ASN 359 HB3 0.00 0.18 0.27 -0.04 2.79 3.20 1p1hA1 ASN 359 HD21 0.06 0.14 0.02 -0.04 7.03 7.21 1p1hA1 ASN 359 HD22 0.03 0.09 -0.21 -0.04 7.74 7.60 1p1hA1 LEU 360 H -0.03 0.31 -0.30 -0.55 8.37 7.80 1p1hA1 LEU 360 HA -0.01 0.06 0.50 -0.75 4.35 4.16 1p1hA1 LEU 360 HB2 0.04 -0.01 0.11 -0.04 1.64 1.75 1p1hA1 LEU 360 HB3 0.03 0.00 0.18 -0.04 1.64 1.81 1p1hA1 LEU 360 HG 0.04 0.20 0.05 -0.04 1.64 1.88 1p1hA1 LEU 360 HD13 0.06 -0.04 -0.08 -0.04 0.93 0.82 1p1hA1 LEU 360 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.87 1p1hA1 SER 361 H -0.14 0.24 -1.17 -0.55 8.46 6.84 1p1hA1 SER 361 HA 0.01 0.19 0.75 -0.75 4.49 4.69 1p1hA1 SER 361 HB2 -0.15 0.08 0.04 -0.04 3.95 3.89 1p1hA1 SER 361 HB3 -0.29 0.31 0.18 -0.04 3.93 4.09 1p1hA1 ILE 380 HA -0.01 -0.04 0.15 -0.75 4.18 3.53 1p1hA1 ILE 380 HB -0.01 0.06 -0.10 -0.04 1.89 1.80 1p1hA1 ILE 380 HG12 0.00 -0.03 0.03 -0.04 1.49 1.44 1p1hA1 ILE 380 HG13 -0.00 -0.01 0.02 -0.04 1.21 1.17 1p1hA1 ILE 380 HG23 0.02 0.01 0.03 -0.04 0.93 0.94 1p1hA1 ILE 380 HD13 0.01 0.00 -0.11 -0.04 0.88 0.75 1p1hA1 ILE 381 H -0.14 0.25 0.10 -0.55 8.25 7.91 1p1hA1 ILE 381 HA -0.25 0.11 0.44 -0.75 4.18 3.73 1p1hA1 ILE 381 HB -0.23 -0.06 0.11 -0.04 1.89 1.68 1p1hA1 ILE 381 HG12 -1.64 0.06 -0.06 -0.04 1.49 -0.19 1p1hA1 ILE 381 HG13 -0.48 -0.04 0.01 -0.04 1.21 0.66 1p1hA1 ILE 381 HG23 -0.22 0.06 -0.10 -0.04 0.93 0.63 1p1hA1 ILE 381 HD13 -0.38 0.05 -0.03 -0.04 0.88 0.47 1p1hA1 ALA 382 H -0.05 0.09 -0.16 -0.55 8.40 7.73 1p1hA1 ALA 382 HA -0.00 0.12 0.35 -0.75 4.34 4.06 1p1hA1 ALA 382 HB3 -0.02 0.00 0.02 -0.04 1.41 1.37 1p1hA1 SER 383 H 0.01 0.16 -0.40 -0.55 8.46 7.68 1p1hA1 SER 383 HA 0.02 0.10 0.51 -0.75 4.49 4.37 1p1hA1 SER 383 HB2 0.00 -0.02 0.07 -0.04 3.95 3.97 1p1hA1 SER 383 HB3 0.01 -0.06 0.03 -0.04 3.93 3.86 1p1hA1 ASN 384 H 0.08 0.37 -0.42 -0.55 8.53 8.01 1p1hA1 ASN 384 HA 0.04 0.13 1.00 -0.75 4.76 5.17 1p1hA1 ASN 384 HB2 0.06 0.05 -0.09 -0.04 2.88 2.86 1p1hA1 ASN 384 HB3 0.16 0.03 0.20 -0.04 2.79 3.14 1p1hA1 ASN 384 HD21 -0.03 0.03 0.00 -0.04 7.03 6.99 1p1hA1 ASN 384 HD22 0.00 0.06 -0.05 -0.04 7.74 7.72 1p1hA1 ASP 385 H 0.05 0.20 0.03 -0.55 8.40 8.13 1p1hA1 ASP 385 HA 0.07 0.55 0.63 -0.75 4.63 5.13 1p1hA1 ASP 385 HB2 0.04 -0.05 0.10 -0.04 2.71 2.76 1p1hA1 ASP 385 HB3 0.06 0.06 0.05 -0.04 2.70 2.82 1p1hA1 ILE 386 H 0.00 0.04 -0.24 -0.55 8.25 7.50 1p1hA1 ILE 386 HA -0.01 0.08 0.43 -0.75 4.18 3.92 1p1hA1 ILE 386 HB -0.04 0.01 0.01 -0.04 1.89 1.83 1p1hA1 ILE 386 HG12 0.01 0.01 -0.01 -0.04 1.49 1.46 1p1hA1 ILE 386 HG13 0.01 -0.10 0.05 -0.04 1.21 1.13 1p1hA1 ILE 386 HG23 -0.03 0.01 -0.05 -0.04 0.93 0.81 1p1hA1 ILE 386 HD13 -0.01 0.02 0.01 -0.04 0.88 0.86 1p1hA1 LEU 387 H -0.09 0.02 -0.22 -0.55 8.37 7.52 1p1hA1 LEU 387 HA -0.21 0.10 0.52 -0.75 4.35 4.01 1p1hA1 LEU 387 HB2 -0.49 0.06 0.01 -0.04 1.64 1.18 1p1hA1 LEU 387 HB3 -0.60 0.01 -0.09 -0.04 1.64 0.92 1p1hA1 LEU 387 HG -0.13 -0.13 -0.07 -0.04 1.64 1.27 1p1hA1 LEU 387 HD13 -0.13 -0.01 -0.27 -0.04 0.93 0.48 1p1hA1 LEU 387 HD23 -0.15 0.02 -0.15 -0.04 0.89 0.57 1p1hA1 TYR 388 H -0.04 0.39 0.02 -0.55 8.29 8.10 1p1hA1 TYR 388 HA -0.01 0.55 1.11 -0.75 4.56 5.45 1p1hA1 TYR 388 HB2 -0.01 0.22 0.29 -0.04 3.06 3.51 1p1hA1 TYR 388 HB3 -0.01 -0.08 0.10 -0.04 2.98 2.95 1p1hA1 TYR 388 HD2 -0.02 0.07 -0.06 -0.04 7.15 7.09 1p1hA1 TYR 388 HE2 -0.02 0.08 -0.12 -0.04 6.85 6.74 1p1hA1 ASN 389 H 0.05 0.38 -0.04 -0.55 8.53 8.37 1p1hA1 ASN 389 HA 0.05 0.16 0.58 -0.75 4.76 4.79 1p1hA1 ASN 389 HB2 0.02 -0.21 0.16 -0.04 2.88 2.81 1p1hA1 ASN 389 HB3 0.02 0.35 -0.06 -0.04 2.79 3.06 1p1hA1 ASN 389 HD21 -0.03 0.06 -0.11 -0.04 7.03 6.91 1p1hA1 ASN 389 HD22 -0.01 0.70 -0.13 -0.04 7.74 8.26 1p1hA1 ASP 390 H 0.02 0.21 0.10 -0.55 8.40 8.18 1p1hA1 ASP 390 HA 0.02 0.14 0.58 -0.75 4.63 4.61 1p1hA1 ASP 390 HB2 0.01 0.02 0.07 -0.04 2.71 2.77 1p1hA1 ASP 390 HB3 0.01 0.03 0.16 -0.04 2.70 2.86 1p1hA1 LYS 391 H 0.01 0.02 -0.34 -0.55 8.42 7.56 1p1hA1 LYS 391 HA 0.00 0.25 0.97 -0.75 4.32 4.79 1p1hA1 LYS 391 HB2 -0.01 0.00 0.06 -0.04 1.87 1.88 1p1hA1 LYS 391 HB3 -0.01 0.05 -0.03 -0.04 1.79 1.76 1p1hA1 LYS 391 HG2 -0.00 0.05 -0.02 -0.04 1.46 1.45 1p1hA1 LYS 391 HG3 0.00 -0.08 -0.12 -0.04 1.46 1.23 1p1hA1 LYS 391 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1p1hA1 LYS 391 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.64 1p1hA1 LYS 391 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1p1hA1 LYS 391 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1p1hA1 LEU 392 H -0.01 0.04 -0.02 -0.55 8.37 7.84 1p1hA1 LEU 392 HA -0.01 0.22 0.98 -0.75 4.35 4.78 1p1hA1 LEU 392 HB2 -0.04 0.02 0.18 -0.04 1.64 1.76 1p1hA1 LEU 392 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.54 1p1hA1 LEU 392 HG -0.06 0.14 -0.01 -0.04 1.64 1.68 1p1hA1 LEU 392 HD13 -0.11 0.01 0.10 -0.04 0.93 0.89 1p1hA1 LEU 392 HD23 -0.03 -0.04 -0.02 -0.04 0.89 0.76 1p1hA1 GLY 393 H 0.02 0.04 -0.14 -0.55 8.43 7.81 1p1hA1 GLY 393 HA2 0.04 -0.10 0.38 -0.51 4.01 3.82 1p1hA1 GLY 393 HA3 0.05 0.27 0.99 -0.51 4.01 4.80 1p1hA1 LYS 394 H 0.07 0.05 0.16 -0.55 8.42 8.14 1p1hA1 LYS 394 HA 0.24 0.17 0.82 -0.75 4.32 4.80 1p1hA1 LYS 394 HB2 0.06 0.00 -0.27 -0.04 1.87 1.63 1p1hA1 LYS 394 HB3 0.04 -0.05 -0.03 -0.04 1.79 1.71 1p1hA1 LYS 394 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.36 1p1hA1 LYS 394 HG3 0.04 0.09 -0.01 -0.04 1.46 1.54 1p1hA1 LYS 394 HD2 0.02 -0.04 -0.10 -0.04 1.69 1.53 1p1hA1 LYS 394 HD3 0.01 -0.00 -0.06 -0.04 1.68 1.58 1p1hA1 LYS 394 HE2 0.05 0.22 -0.15 -0.04 2.99 3.07 1p1hA1 LYS 394 HE3 0.04 -0.15 -0.28 -0.04 2.99 2.56 1p1hA1 LYS 395 H 0.09 0.08 0.02 -0.55 8.42 8.06 1p1hA1 LYS 395 HA -0.10 0.24 1.02 -0.75 4.32 4.73 1p1hA1 LYS 395 HB2 0.01 -0.03 0.02 -0.04 1.87 1.83 1p1hA1 LYS 395 HB3 -0.04 -0.00 -0.04 -0.04 1.79 1.66 1p1hA1 LYS 395 HG2 -0.04 0.08 -0.06 -0.04 1.46 1.39 1p1hA1 LYS 395 HG3 -0.01 -0.09 -0.30 -0.04 1.46 1.03 1p1hA1 LYS 395 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.60 1p1hA1 LYS 395 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.60 1p1hA1 LYS 395 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1p1hA1 LYS 395 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 1p1hA1 VAL 396 H -0.18 0.17 0.06 -0.55 8.24 7.74 1p1hA1 VAL 396 HA -0.01 0.32 0.78 -0.75 4.13 4.46 1p1hA1 VAL 396 HB -0.36 -0.08 0.07 -0.04 2.12 1.71 1p1hA1 VAL 396 HG13 -0.05 -0.04 -0.53 -0.04 0.97 0.32 1p1hA1 VAL 396 HG23 -0.21 0.08 -0.23 -0.04 0.95 0.55 1p1hA1 ASP 397 H 0.00 0.51 0.16 -0.55 8.40 8.53 1p1hA1 ASP 397 HA -0.00 0.01 0.52 -0.75 4.63 4.41 1p1hA1 ASP 397 HB2 0.03 0.00 0.14 -0.04 2.71 2.84 1p1hA1 ASP 397 HB3 0.05 0.07 0.29 -0.04 2.70 3.06 1p1hA1 HIS 398 H 0.24 0.26 0.29 -0.55 8.41 8.67 1p1hA1 HIS 398 HA -0.04 -0.01 1.00 -0.75 4.63 4.83 1p1hA1 HIS 398 HB2 -0.05 0.18 0.09 -0.04 3.26 3.43 1p1hA1 HIS 398 HB3 -0.01 -0.07 -0.17 -0.04 3.20 2.90 1p1hA1 HIS 398 HD2 -0.01 -0.03 -0.04 -0.04 6.97 6.85 1p1hA1 HIS 398 HE1 -0.03 -0.03 0.09 -0.04 7.75 7.74 1p1hA1 CYS 399 H -0.05 0.20 0.22 -0.55 8.50 8.32 1p1hA1 CYS 399 HA -0.10 0.19 1.01 -0.75 4.58 4.93 1p1hA1 CYS 399 HB2 -0.08 0.03 0.05 -0.04 2.97 2.92 1p1hA1 CYS 399 HB3 -0.04 -0.01 -0.02 -0.04 2.97 2.86 1p1hA1 ILE 400 H -0.14 0.22 0.19 -0.55 8.25 7.97 1p1hA1 ILE 400 HA -0.22 0.23 1.03 -0.75 4.18 4.46 1p1hA1 ILE 400 HB -0.12 -0.01 0.12 -0.04 1.89 1.85 1p1hA1 ILE 400 HG12 -0.17 0.04 -0.21 -0.04 1.49 1.10 1p1hA1 ILE 400 HG13 -0.24 -0.03 -0.47 -0.04 1.21 0.44 1p1hA1 ILE 400 HG23 -0.08 -0.01 -0.19 -0.04 0.93 0.60 1p1hA1 ILE 400 HD13 -0.15 -0.00 -0.94 -0.04 0.88 -0.26 1p1hA1 VAL 401 H -0.20 0.60 0.25 -0.55 8.24 8.33 1p1hA1 VAL 401 HA -0.01 0.17 1.02 -0.75 4.13 4.56 1p1hA1 VAL 401 HB 0.13 0.00 0.25 -0.04 2.12 2.46 1p1hA1 VAL 401 HG13 0.15 -0.01 -0.10 -0.04 0.97 0.97 1p1hA1 VAL 401 HG23 0.02 0.00 -0.13 -0.04 0.95 0.80 1p1hA1 ILE 402 H 0.04 0.25 0.14 -0.55 8.25 8.13 1p1hA1 ILE 402 HA 0.07 0.32 1.08 -0.75 4.18 4.89 1p1hA1 ILE 402 HB 0.04 0.05 0.19 -0.04 1.89 2.13 1p1hA1 ILE 402 HG12 0.02 0.01 -0.15 -0.04 1.49 1.33 1p1hA1 ILE 402 HG13 0.00 -0.07 -0.44 -0.04 1.21 0.66 1p1hA1 ILE 402 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.83 1p1hA1 ILE 402 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 1p1hA1 LYS 403 H 0.15 0.68 0.42 -0.55 8.42 9.11 1p1hA1 LYS 403 HA 0.12 0.22 0.97 -0.75 4.32 4.88 1p1hA1 LYS 403 HB2 0.17 -0.02 0.04 -0.04 1.87 2.02 1p1hA1 LYS 403 HB3 0.07 0.01 0.01 -0.04 1.79 1.84 1p1hA1 LYS 403 HG2 0.12 -0.07 -0.16 -0.04 1.46 1.31 1p1hA1 LYS 403 HG3 0.08 -0.00 -0.04 -0.04 1.46 1.46 1p1hA1 LYS 403 HD2 0.06 -0.00 0.05 -0.04 1.69 1.76 1p1hA1 LYS 403 HD3 0.08 0.12 -0.00 -0.04 1.68 1.84 1p1hA1 LYS 403 HE2 0.07 -0.02 -0.03 -0.04 2.99 2.97 1p1hA1 LYS 403 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 1p1hA1 TYR 404 H 0.20 0.21 0.19 -0.55 8.29 8.34 1p1hA1 TYR 404 HA 0.09 0.16 0.95 -0.75 4.56 5.02 1p1hA1 TYR 404 HB2 0.10 0.21 -0.11 -0.04 3.06 3.22 1p1hA1 TYR 404 HB3 0.09 -0.03 0.18 -0.04 2.98 3.19 1p1hA1 TYR 404 HD2 0.12 -0.03 -0.15 -0.04 7.15 7.05 1p1hA1 TYR 404 HE2 -0.01 0.08 -0.22 -0.04 6.85 6.66 1p1hA1 MET 405 H -0.17 0.48 -0.01 -0.55 8.47 8.22 1p1hA1 MET 405 HA -0.25 0.18 0.87 -0.75 4.52 4.57 1p1hA1 MET 405 HB2 -0.09 -0.01 -0.04 -0.04 2.15 1.97 1p1hA1 MET 405 HB3 -0.19 0.01 -0.01 -0.04 2.03 1.79 1p1hA1 MET 405 HG2 -0.22 -0.07 -0.45 -0.04 2.63 1.84 1p1hA1 MET 405 HG3 -0.68 0.02 -0.13 -0.04 2.56 1.73 1p1hA1 MET 405 HE3 -0.17 -0.00 -0.04 -0.04 2.10 1.85 1p1hA1 LYS 406 H -0.59 0.22 -0.03 -0.55 8.42 7.47 1p1hA1 LYS 406 HA -0.45 0.02 0.46 -0.75 4.32 3.60 1p1hA1 LYS 406 HB2 -0.25 0.00 0.14 -0.04 1.87 1.73 1p1hA1 LYS 406 HB3 -0.14 0.06 0.03 -0.04 1.79 1.70 1p1hA1 LYS 406 HG2 -0.03 -0.00 0.06 -0.04 1.46 1.45 1p1hA1 LYS 406 HG3 -0.07 0.00 0.02 -0.04 1.46 1.38 1p1hA1 LYS 406 HD2 -0.07 -0.00 -0.09 -0.04 1.69 1.48 1p1hA1 LYS 406 HD3 -0.09 -0.01 0.21 -0.04 1.68 1.75 1p1hA1 LYS 406 HE2 -0.02 -0.00 0.04 -0.04 2.99 2.97 1p1hA1 LYS 406 HE3 -0.06 -0.02 0.01 -0.04 2.99 2.88 1p1hA1 PRO 407 HA -0.06 0.09 0.44 -0.51 4.44 4.41 1p1hA1 PRO 407 HB2 -0.06 0.04 -0.05 -0.04 2.28 2.17 1p1hA1 PRO 407 HB3 -0.04 0.04 0.10 -0.04 2.02 2.07 1p1hA1 PRO 407 HG2 -0.07 0.05 0.01 -0.04 2.03 1.98 1p1hA1 PRO 407 HG3 -0.06 0.04 0.02 -0.04 2.03 1.99 1p1hA1 PRO 407 HD2 -0.14 0.08 -0.22 -0.04 3.68 3.36 1p1hA1 PRO 407 HD3 -0.14 0.04 0.05 -0.04 3.65 3.56 1p1hA1 VAL 408 H -0.09 0.52 -0.49 -0.55 8.24 7.63 1p1hA1 VAL 408 HA 0.00 0.10 0.66 -0.75 4.13 4.13 1p1hA1 VAL 408 HB 0.01 -0.10 0.02 -0.04 2.12 2.02 1p1hA1 VAL 408 HG13 0.06 0.05 0.02 -0.04 0.97 1.05 1p1hA1 VAL 408 HG23 0.06 0.02 -0.08 -0.04 0.95 0.90 1p1hA1 GLY 409 H -0.05 0.40 0.06 -0.55 8.43 8.28 1p1hA1 GLY 409 HA2 -0.01 0.17 0.25 -0.51 4.01 3.91 1p1hA1 GLY 409 HA3 -0.01 0.07 0.44 -0.51 4.01 4.01 1p1hA1 ASP 410 H 0.01 0.30 0.20 -0.55 8.40 8.36 1p1hA1 ASP 410 HA 0.03 -0.10 0.49 -0.75 4.63 4.30 1p1hA1 ASP 410 HB2 0.01 0.23 0.14 -0.04 2.71 3.05 1p1hA1 ASP 410 HB3 0.01 0.15 0.13 -0.04 2.70 2.95 1p1hA1 SER 411 H 0.01 0.18 -0.14 -0.55 8.46 7.97 1p1hA1 SER 411 HA 0.01 -0.04 0.38 -0.75 4.49 4.08 1p1hA1 SER 411 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 1p1hA1 SER 411 HB3 0.01 0.34 0.14 -0.04 3.93 4.38 1p1hA1 LYS 412 H -0.00 0.53 0.46 -0.55 8.42 8.85 1p1hA1 LYS 412 HA -0.02 0.29 1.12 -0.75 4.32 4.96 1p1hA1 LYS 412 HB2 0.01 -0.04 0.01 -0.04 1.87 1.81 1p1hA1 LYS 412 HB3 -0.01 -0.05 0.17 -0.04 1.79 1.87 1p1hA1 LYS 412 HG2 -0.07 0.04 -0.42 -0.04 1.46 0.97 1p1hA1 LYS 412 HG3 -0.03 0.04 -0.14 -0.04 1.46 1.28 1p1hA1 LYS 412 HD2 0.02 -0.05 -0.06 -0.04 1.69 1.56 1p1hA1 LYS 412 HD3 -0.00 -0.08 -0.06 -0.04 1.68 1.49 1p1hA1 LYS 412 HE2 -0.03 0.02 -0.14 -0.04 2.99 2.80 1p1hA1 LYS 412 HE3 -0.01 0.06 -0.13 -0.04 2.99 2.87 1p1hA1 VAL 413 H -0.20 0.51 0.34 -0.55 8.24 8.35 1p1hA1 VAL 413 HA -0.19 0.38 1.22 -0.75 4.13 4.78 1p1hA1 VAL 413 HB -0.60 -0.04 0.24 -0.04 2.12 1.68 1p1hA1 VAL 413 HG13 -0.23 0.00 -0.09 -0.04 0.97 0.61 1p1hA1 VAL 413 HG23 -0.03 0.00 -0.08 -0.04 0.95 0.80 1p1hA1 ALA 414 H -0.21 0.70 0.45 -0.55 8.40 8.79 1p1hA1 ALA 414 HA -0.11 0.27 1.19 -0.75 4.34 4.93 1p1hA1 ALA 414 HB3 -0.06 -0.03 0.08 -0.04 1.41 1.35 1p1hA1 MET 415 H 0.00 0.79 0.37 -0.55 8.47 9.08 1p1hA1 MET 415 HA 0.02 0.38 0.96 -0.75 4.52 5.12 1p1hA1 MET 415 HB2 0.02 -0.02 -0.21 -0.04 2.15 1.89 1p1hA1 MET 415 HB3 0.12 -0.05 0.05 -0.04 2.03 2.11 1p1hA1 MET 415 HG2 0.13 0.06 -0.10 -0.04 2.63 2.68 1p1hA1 MET 415 HG3 0.29 -0.03 -0.06 -0.04 2.56 2.72 1p1hA1 MET 415 HE3 0.14 0.01 -0.21 -0.04 2.10 1.99 1p1hA1 ASP 416 H 0.06 0.59 0.36 -0.55 8.40 8.86 1p1hA1 ASP 416 HA -0.04 0.28 1.10 -0.75 4.63 5.21 1p1hA1 ASP 416 HB2 0.02 -0.05 0.09 -0.04 2.71 2.73 1p1hA1 ASP 416 HB3 -0.27 0.05 -0.06 -0.04 2.70 2.38 1p1hA1 GLU 417 H -0.09 0.59 0.24 -0.55 8.60 8.79 1p1hA1 GLU 417 HA 0.04 0.30 1.27 -0.75 4.29 5.15 1p1hA1 GLU 417 HB2 0.08 -0.03 -0.02 -0.04 2.09 2.08 1p1hA1 GLU 417 HB3 0.06 -0.07 0.10 -0.04 1.99 2.03 1p1hA1 GLU 417 HG2 0.10 -0.01 -0.19 -0.04 2.34 2.20 1p1hA1 GLU 417 HG3 0.10 0.12 -0.06 -0.04 2.34 2.46 1p1hA1 TYR 418 H 0.24 0.83 0.40 -0.55 8.29 9.20 1p1hA1 TYR 418 HA 0.11 0.31 1.12 -0.75 4.56 5.34 1p1hA1 TYR 418 HB2 0.09 -0.08 0.17 -0.04 3.06 3.20 1p1hA1 TYR 418 HB3 0.08 0.03 -0.02 -0.04 2.98 3.04 1p1hA1 TYR 418 HD2 0.08 0.06 -0.09 -0.04 7.15 7.16 1p1hA1 TYR 418 HE2 0.06 -0.01 -0.12 -0.04 6.85 6.74 1p1hA1 TYR 419 H 0.26 0.47 0.27 -0.55 8.29 8.74 1p1hA1 TYR 419 HA 0.11 0.31 1.09 -0.75 4.56 5.31 1p1hA1 TYR 419 HB2 0.05 -0.04 -0.00 -0.04 3.06 3.03 1p1hA1 TYR 419 HB3 0.06 -0.05 0.21 -0.04 2.98 3.16 1p1hA1 TYR 419 HD2 0.03 -0.02 -0.05 -0.04 7.15 7.07 1p1hA1 TYR 419 HE2 -0.14 -0.01 -0.09 -0.04 6.85 6.57 1p1hA1 SER 420 H -0.06 0.87 0.38 -0.55 8.46 9.11 1p1hA1 SER 420 HA -0.03 0.08 1.17 -0.75 4.49 4.95 1p1hA1 SER 420 HB2 -0.03 -0.02 -0.14 -0.04 3.95 3.72 1p1hA1 SER 420 HB3 -0.03 0.08 -0.37 -0.04 3.93 3.57 1p1hA1 GLU 421 H -0.08 0.63 0.24 -0.55 8.60 8.83 1p1hA1 GLU 421 HA -0.37 0.17 0.88 -0.75 4.29 4.22 1p1hA1 GLU 421 HB2 -0.12 0.04 0.21 -0.04 2.09 2.18 1p1hA1 GLU 421 HB3 -0.19 0.09 0.07 -0.04 1.99 1.91 1p1hA1 GLU 421 HG2 -0.15 0.02 0.03 -0.04 2.34 2.20 1p1hA1 GLU 421 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.23 1p1hA1 LEU 422 H -0.30 0.75 0.07 -0.55 8.37 8.35 1p1hA1 LEU 422 HA -0.11 0.17 0.72 -0.75 4.35 4.37 1p1hA1 LEU 422 HB2 -0.12 -0.07 -0.24 -0.04 1.64 1.17 1p1hA1 LEU 422 HB3 -0.08 -0.08 0.07 -0.04 1.64 1.51 1p1hA1 LEU 422 HG -0.09 -0.04 -0.53 -0.04 1.64 0.93 1p1hA1 LEU 422 HD13 -0.02 -0.00 -0.15 -0.04 0.93 0.71 1p1hA1 LEU 422 HD23 -0.07 0.03 -0.17 -0.04 0.89 0.65 1p1hA1 MET 423 H -0.08 0.11 0.10 -0.55 8.47 8.06 1p1hA1 MET 423 HA -0.08 0.13 0.51 -0.75 4.52 4.32 1p1hA1 MET 423 HB2 -0.05 -0.02 0.11 -0.04 2.15 2.15 1p1hA1 MET 423 HB3 -0.06 0.07 0.11 -0.04 2.03 2.12 1p1hA1 MET 423 HG2 -0.04 0.01 0.07 -0.04 2.63 2.63 1p1hA1 MET 423 HG3 -0.04 -0.02 -0.06 -0.04 2.56 2.39 1p1hA1 MET 423 HE3 -0.03 0.01 0.02 -0.04 2.10 2.05 1p1hA1 LEU 424 H -0.06 0.15 0.19 -0.55 8.37 8.11 1p1hA1 LEU 424 HA -0.04 0.04 0.37 -0.75 4.35 3.96 1p1hA1 LEU 424 HB2 -0.03 0.11 -0.10 -0.04 1.64 1.58 1p1hA1 LEU 424 HB3 -0.02 0.02 0.19 -0.04 1.64 1.78 1p1hA1 LEU 424 HG -0.03 -0.09 -0.06 -0.04 1.64 1.41 1p1hA1 LEU 424 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 1p1hA1 LEU 424 HD23 -0.02 0.01 0.07 -0.04 0.89 0.90 1p1hA1 GLY 425 H -0.09 0.15 -0.10 -0.55 8.43 7.85 1p1hA1 GLY 425 HA2 -0.08 0.01 0.31 -0.51 4.01 3.74 1p1hA1 GLY 425 HA3 -0.03 0.08 0.54 -0.51 4.01 4.08 1p1hA1 GLY 426 H -0.12 0.33 -0.56 -0.55 8.43 7.53 1p1hA1 GLY 426 HA2 -0.04 0.07 0.48 -0.51 4.01 4.00 1p1hA1 GLY 426 HA3 -0.09 0.04 0.23 -0.51 4.01 3.67 1p1hA1 HIS 427 H 0.03 0.21 0.23 -0.55 8.41 8.33 1p1hA1 HIS 427 HA -0.16 0.26 0.98 -0.75 4.63 4.96 1p1hA1 HIS 427 HB2 0.03 -0.06 -0.00 -0.04 3.26 3.19 1p1hA1 HIS 427 HB3 -0.32 -0.04 0.01 -0.04 3.20 2.81 1p1hA1 HIS 427 HD2 -0.65 -0.01 -0.25 -0.04 6.97 6.01 1p1hA1 HIS 427 HE1 0.03 -0.02 -0.06 -0.04 7.75 7.67 1p1hA1 ASN 428 H -0.09 0.63 0.32 -0.55 8.53 8.85 1p1hA1 ASN 428 HA 0.07 0.11 0.83 -0.75 4.76 5.02 1p1hA1 ASN 428 HB2 -0.01 0.04 -0.26 -0.04 2.88 2.61 1p1hA1 ASN 428 HB3 -0.01 -0.04 -0.02 -0.04 2.79 2.67 1p1hA1 ASN 428 HD21 0.07 0.01 -0.11 -0.04 7.03 6.95 1p1hA1 ASN 428 HD22 0.07 -0.05 0.11 -0.04 7.74 7.83 1p1hA1 ARG 429 H 0.13 0.23 0.15 -0.55 8.46 8.42 1p1hA1 ARG 429 HA 0.25 0.46 1.19 -0.75 4.34 5.48 1p1hA1 ARG 429 HB2 0.31 -0.02 -0.04 -0.04 1.90 2.10 1p1hA1 ARG 429 HB3 0.15 -0.02 0.15 -0.04 1.80 2.03 1p1hA1 ARG 429 HG2 0.13 0.00 -0.25 -0.04 1.67 1.51 1p1hA1 ARG 429 HG3 0.17 -0.00 -0.07 -0.04 1.67 1.73 1p1hA1 ARG 429 HD2 0.07 -0.01 -0.06 -0.04 3.22 3.17 1p1hA1 ARG 429 HD3 0.04 -0.02 -0.09 -0.04 3.22 3.11 1p1hA1 ILE 430 H 0.22 0.68 0.36 -0.55 8.25 8.96 1p1hA1 ILE 430 HA 0.13 0.16 0.94 -0.75 4.18 4.65 1p1hA1 ILE 430 HB 0.23 -0.03 0.10 -0.04 1.89 2.15 1p1hA1 ILE 430 HG12 0.10 0.05 -0.09 -0.04 1.49 1.51 1p1hA1 ILE 430 HG13 0.12 -0.08 -0.34 -0.04 1.21 0.86 1p1hA1 ILE 430 HG23 0.13 0.00 -0.13 -0.04 0.93 0.89 1p1hA1 ILE 430 HD13 0.08 0.01 -0.09 -0.04 0.88 0.84 1p1hA1 SER 431 H 0.12 0.24 0.18 -0.55 8.46 8.45 1p1hA1 SER 431 HA 0.14 0.28 1.16 -0.75 4.49 5.32 1p1hA1 SER 431 HB2 0.08 -0.01 0.07 -0.04 3.95 4.05 1p1hA1 SER 431 HB3 0.09 0.01 -0.04 -0.04 3.93 3.95 1p1hA1 ILE 432 H 0.13 0.77 0.33 -0.55 8.25 8.93 1p1hA1 ILE 432 HA 0.11 0.19 1.05 -0.75 4.18 4.78 1p1hA1 ILE 432 HB 0.15 -0.04 0.14 -0.04 1.89 2.10 1p1hA1 ILE 432 HG12 0.11 0.07 -0.10 -0.04 1.49 1.53 1p1hA1 ILE 432 HG13 0.23 -0.03 -0.28 -0.04 1.21 1.09 1p1hA1 ILE 432 HG23 0.08 -0.01 -0.18 -0.04 0.93 0.77 1p1hA1 ILE 432 HD13 0.14 -0.01 -0.10 -0.04 0.88 0.87 1p1hA1 HIS 433 H 0.16 0.24 0.17 -0.55 8.41 8.44 1p1hA1 HIS 433 HA 0.02 0.26 0.97 -0.75 4.63 5.12 1p1hA1 HIS 433 HB2 0.03 -0.02 0.00 -0.04 3.26 3.23 1p1hA1 HIS 433 HB3 0.02 -0.01 0.10 -0.04 3.20 3.27 1p1hA1 HIS 433 HD2 0.01 -0.04 -0.15 -0.04 6.97 6.74 1p1hA1 HIS 433 HE1 0.00 -0.02 -0.07 -0.04 7.75 7.63 1p1hA1 ASN 434 H -0.32 0.76 0.39 -0.55 8.53 8.81 1p1hA1 ASN 434 HA -0.01 0.17 0.94 -0.75 4.76 5.11 1p1hA1 ASN 434 HB2 -0.02 0.02 -0.24 -0.04 2.88 2.60 1p1hA1 ASN 434 HB3 -0.06 -0.12 0.07 -0.04 2.79 2.64 1p1hA1 ASN 434 HD21 0.01 -0.00 -0.13 -0.04 7.03 6.87 1p1hA1 ASN 434 HD22 0.01 -0.00 -0.16 -0.04 7.74 7.55 1p1hA1 VAL 435 H 0.00 0.28 0.19 -0.55 8.24 8.15 1p1hA1 VAL 435 HA -0.05 0.50 1.16 -0.75 4.13 4.98 1p1hA1 VAL 435 HB 0.04 -0.01 0.11 -0.04 2.12 2.21 1p1hA1 VAL 435 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.86 1p1hA1 VAL 435 HG23 0.02 -0.01 -0.17 -0.04 0.95 0.75 1p1hA1 CYS 436 H -0.01 0.47 0.36 -0.55 8.50 8.77 1p1hA1 CYS 436 HA 0.02 0.10 0.37 -0.75 4.58 4.32 1p1hA1 CYS 436 HB2 0.03 -0.00 0.12 -0.04 2.97 3.08 1p1hA1 CYS 436 HB3 0.02 0.23 -0.09 -0.04 2.97 3.09 1p1hA1 GLU 437 H 0.03 0.24 0.13 -0.55 8.60 8.44 1p1hA1 GLU 437 HA 0.02 0.15 0.48 -0.75 4.29 4.19 1p1hA1 GLU 437 HB2 0.02 0.01 0.21 -0.04 2.09 2.29 1p1hA1 GLU 437 HB3 0.02 -0.05 0.05 -0.04 1.99 1.97 1p1hA1 GLU 437 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.29 1p1hA1 GLU 437 HG3 0.02 0.03 0.08 -0.04 2.34 2.44 1p1hA1 ASP 438 H 0.02 0.54 0.31 -0.55 8.40 8.72 1p1hA1 ASP 438 HA 0.03 0.04 0.35 -0.75 4.63 4.30 1p1hA1 ASP 438 HB2 0.03 0.25 0.26 -0.04 2.71 3.21 1p1hA1 ASP 438 HB3 0.03 -0.05 0.04 -0.04 2.70 2.68 1p1hA1 SER 439 H 0.02 0.17 -0.14 -0.55 8.46 7.96 1p1hA1 SER 439 HA 0.02 0.03 0.40 -0.75 4.49 4.19 1p1hA1 SER 439 HB2 0.01 0.07 -0.03 -0.04 3.95 3.96 1p1hA1 SER 439 HB3 0.01 0.09 -0.09 -0.04 3.93 3.89 1p1hA1 LEU 440 H 0.03 0.38 -0.33 -0.55 8.37 7.90 1p1hA1 LEU 440 HA 0.03 0.12 0.55 -0.75 4.35 4.30 1p1hA1 LEU 440 HB2 0.04 0.08 0.08 -0.04 1.64 1.80 1p1hA1 LEU 440 HB3 0.04 0.06 0.08 -0.04 1.64 1.79 1p1hA1 LEU 440 HG 0.02 -0.10 -0.02 -0.04 1.64 1.49 1p1hA1 LEU 440 HD13 0.03 0.02 0.02 -0.04 0.93 0.96 1p1hA1 LEU 440 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.75 1p1hA1 LEU 441 H 0.04 0.27 -0.29 -0.55 8.37 7.85 1p1hA1 LEU 441 HA 0.07 0.21 0.73 -0.75 4.35 4.61 1p1hA1 LEU 441 HB2 0.05 0.09 0.18 -0.04 1.64 1.92 1p1hA1 LEU 441 HB3 0.06 -0.03 -0.02 -0.04 1.64 1.61 1p1hA1 LEU 441 HG 0.05 0.01 -0.08 -0.04 1.64 1.58 1p1hA1 LEU 441 HD13 0.04 -0.03 -0.00 -0.04 0.93 0.90 1p1hA1 LEU 441 HD23 0.06 0.04 0.02 -0.04 0.89 0.96 1p1hA1 ALA 442 H 0.05 0.32 0.09 -0.55 8.40 8.31 1p1hA1 ALA 442 HA 0.07 0.10 0.40 -0.75 4.34 4.16 1p1hA1 ALA 442 HB3 0.04 -0.02 0.05 -0.04 1.41 1.45 1p1hA1 THR 443 H 0.04 0.43 -0.20 -0.55 8.28 8.01 1p1hA1 THR 443 HA 0.03 0.00 0.41 -0.75 4.39 4.08 1p1hA1 THR 443 HB 0.04 0.12 0.02 -0.04 4.32 4.46 1p1hA1 THR 443 HG23 0.05 0.01 -0.22 -0.04 1.22 1.01 1p1hA1 PRO 444 HA 0.05 0.05 0.45 -0.51 4.44 4.48 1p1hA1 PRO 444 HB2 0.10 0.04 -0.66 -0.04 2.28 1.72 1p1hA1 PRO 444 HB3 0.12 0.10 -0.17 -0.04 2.02 2.02 1p1hA1 PRO 444 HG2 0.10 0.25 0.01 -0.04 2.03 2.34 1p1hA1 PRO 444 HG3 0.10 0.17 0.09 -0.04 2.03 2.35 1p1hA1 PRO 444 HD2 0.07 -0.19 -0.64 -0.04 3.68 2.88 1p1hA1 PRO 444 HD3 0.08 0.14 -0.05 -0.04 3.65 3.78 1p1hA1 LEU 445 H 0.07 0.34 -0.45 -0.55 8.37 7.78 1p1hA1 LEU 445 HA 0.06 0.01 0.50 -0.75 4.35 4.17 1p1hA1 LEU 445 HB2 0.22 0.07 0.10 -0.04 1.64 2.00 1p1hA1 LEU 445 HB3 0.11 0.11 0.13 -0.04 1.64 1.96 1p1hA1 LEU 445 HG 0.37 -0.10 0.08 -0.04 1.64 1.96 1p1hA1 LEU 445 HD13 0.34 0.01 0.07 -0.04 0.93 1.31 1p1hA1 LEU 445 HD23 0.13 0.02 -0.14 -0.04 0.89 0.86 1p1hA1 ILE 446 H 0.00 0.44 -0.17 -0.55 8.25 7.97 1p1hA1 ILE 446 HA -0.07 0.02 0.43 -0.75 4.18 3.80 1p1hA1 ILE 446 HB 0.00 0.14 0.16 -0.04 1.89 2.15 1p1hA1 ILE 446 HG12 -0.01 -0.04 -0.04 -0.04 1.49 1.36 1p1hA1 ILE 446 HG13 0.01 0.11 0.01 -0.04 1.21 1.30 1p1hA1 ILE 446 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.63 1p1hA1 ILE 446 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.67 1p1hA1 ILE 447 H -0.02 0.47 -0.22 -0.55 8.25 7.93 1p1hA1 ILE 447 HA 0.13 0.06 0.35 -0.75 4.18 3.97 1p1hA1 ILE 447 HB -0.07 0.12 0.15 -0.04 1.89 2.05 1p1hA1 ILE 447 HG12 0.05 0.00 -0.01 -0.04 1.49 1.49 1p1hA1 ILE 447 HG13 0.04 0.18 0.05 -0.04 1.21 1.43 1p1hA1 ILE 447 HG23 -0.27 -0.01 -0.10 -0.04 0.93 0.51 1p1hA1 ILE 447 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.71 1p1hA1 ASP 448 H -0.23 0.38 -0.36 -0.55 8.40 7.65 1p1hA1 ASP 448 HA -0.31 -0.01 0.40 -0.75 4.63 3.96 1p1hA1 ASP 448 HB2 -0.84 0.19 0.22 -0.04 2.71 2.23 1p1hA1 ASP 448 HB3 -1.31 -0.00 -0.02 -0.04 2.70 1.33 1p1hA1 LEU 449 H -0.58 0.55 -0.13 -0.55 8.37 7.66 1p1hA1 LEU 449 HA -0.64 0.02 0.36 -0.75 4.35 3.34 1p1hA1 LEU 449 HB2 -0.20 0.11 0.10 -0.04 1.64 1.61 1p1hA1 LEU 449 HB3 -0.13 -0.04 -0.10 -0.04 1.64 1.34 1p1hA1 LEU 449 HG -0.40 0.10 0.04 -0.04 1.64 1.34 1p1hA1 LEU 449 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.79 1p1hA1 LEU 449 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.87 1p1hA1 LEU 450 H -0.16 0.44 -0.39 -0.55 8.37 7.71 1p1hA1 LEU 450 HA -0.09 0.05 0.39 -0.75 4.35 3.94 1p1hA1 LEU 450 HB2 0.02 0.09 0.07 -0.04 1.64 1.78 1p1hA1 LEU 450 HB3 -0.35 0.01 -0.10 -0.04 1.64 1.17 1p1hA1 LEU 450 HG -0.10 0.13 -0.04 -0.04 1.64 1.59 1p1hA1 LEU 450 HD13 -0.13 -0.03 -0.19 -0.04 0.93 0.53 1p1hA1 LEU 450 HD23 -0.16 -0.01 -0.19 -0.04 0.89 0.49 1p1hA1 VAL 451 H -0.01 0.55 -0.05 -0.55 8.24 8.18 1p1hA1 VAL 451 HA 0.14 0.07 0.38 -0.75 4.13 3.97 1p1hA1 VAL 451 HB -0.04 -0.04 0.12 -0.04 2.12 2.12 1p1hA1 VAL 451 HG13 0.06 0.00 -0.10 -0.04 0.97 0.90 1p1hA1 VAL 451 HG23 0.07 0.07 0.00 -0.04 0.95 1.05 1p1hA1 MET 452 H -0.13 0.56 -0.18 -0.55 8.47 8.16 1p1hA1 MET 452 HA 0.14 0.08 0.42 -0.75 4.52 4.41 1p1hA1 MET 452 HB2 -0.20 0.08 0.03 -0.04 2.15 2.02 1p1hA1 MET 452 HB3 0.15 -0.04 -0.06 -0.04 2.03 2.04 1p1hA1 MET 452 HG2 -0.11 0.04 0.02 -0.04 2.63 2.54 1p1hA1 MET 452 HG3 0.48 -0.04 -0.05 -0.04 2.56 2.91 1p1hA1 MET 452 HE3 0.10 0.00 -0.03 -0.04 2.10 2.14 1p1hA1 THR 453 H 0.01 0.32 -0.44 -0.55 8.28 7.62 1p1hA1 THR 453 HA 0.16 0.00 0.45 -0.75 4.39 4.24 1p1hA1 THR 453 HB 0.03 0.10 0.13 -0.04 4.32 4.54 1p1hA1 THR 453 HG23 0.15 -0.02 -0.17 -0.04 1.22 1.14 1p1hA1 GLU 454 H 0.09 0.49 -0.14 -0.55 8.60 8.49 1p1hA1 GLU 454 HA 0.10 0.04 0.39 -0.75 4.29 4.06 1p1hA1 GLU 454 HB2 0.06 0.04 0.08 -0.04 2.09 2.23 1p1hA1 GLU 454 HB3 0.13 0.06 0.12 -0.04 1.99 2.26 1p1hA1 GLU 454 HG2 0.05 -0.02 0.01 -0.04 2.34 2.34 1p1hA1 GLU 454 HG3 0.08 -0.03 -0.05 -0.04 2.34 2.30 1p1hA1 PHE 455 H 0.27 0.44 -0.20 -0.55 8.34 8.30 1p1hA1 PHE 455 HA 0.09 0.09 0.35 -0.75 4.62 4.40 1p1hA1 PHE 455 HB2 0.08 0.04 0.11 -0.04 3.15 3.34 1p1hA1 PHE 455 HB3 0.11 0.02 0.09 -0.04 3.06 3.23 1p1hA1 PHE 455 HD2 0.09 0.06 -0.12 -0.04 7.28 7.27 1p1hA1 PHE 455 HE2 -0.07 -0.01 -0.19 -0.04 7.38 7.08 1p1hA1 PHE 455 HZ -0.17 -0.01 -0.12 -0.04 7.32 6.97 1p1hA1 CYS 456 H 0.32 0.41 -0.30 -0.55 8.50 8.38 1p1hA1 CYS 456 HA 0.44 0.01 0.40 -0.75 4.58 4.68 1p1hA1 CYS 456 HB2 0.33 0.12 0.15 -0.04 2.97 3.54 1p1hA1 CYS 456 HB3 0.49 -0.07 0.02 -0.04 2.97 3.37 1p1hA1 THR 457 H 0.24 0.40 -0.25 -0.55 8.28 8.12 1p1hA1 THR 457 HA 0.10 -0.01 0.42 -0.75 4.39 4.14 1p1hA1 THR 457 HB -0.06 -0.03 0.13 -0.04 4.32 4.32 1p1hA1 THR 457 HG23 0.07 0.07 0.11 -0.04 1.22 1.43 1p1hA1 ARG 458 H -0.00 0.39 -0.34 -0.55 8.46 7.95 1p1hA1 ARG 458 HA -0.05 0.08 0.71 -0.75 4.34 4.32 1p1hA1 ARG 458 HB2 -0.17 0.15 0.14 -0.04 1.90 1.98 1p1hA1 ARG 458 HB3 -0.11 -0.11 0.27 -0.04 1.80 1.81 1p1hA1 ARG 458 HG2 -0.04 -0.07 0.06 -0.04 1.67 1.58 1p1hA1 ARG 458 HG3 -0.02 -0.02 -0.01 -0.04 1.67 1.59 1p1hA1 ARG 458 HD2 -0.04 0.34 -0.04 -0.04 3.22 3.44 1p1hA1 ARG 458 HD3 -0.01 0.09 0.03 -0.04 3.22 3.28 1p1hA1 VAL 459 H 0.09 0.53 -0.35 -0.55 8.24 7.97 1p1hA1 VAL 459 HA -0.00 0.27 1.21 -0.75 4.13 4.85 1p1hA1 VAL 459 HB 0.41 0.07 0.22 -0.04 2.12 2.78 1p1hA1 VAL 459 HG13 0.39 -0.05 -0.16 -0.04 0.97 1.12 1p1hA1 VAL 459 HG23 -0.06 0.02 -0.08 -0.04 0.95 0.79 1p1hA1 SER 460 H 0.06 0.71 0.49 -0.55 8.46 9.18 1p1hA1 SER 460 HA -0.02 0.27 0.98 -0.75 4.49 4.96 1p1hA1 SER 460 HB2 0.04 -0.11 0.06 -0.04 3.95 3.90 1p1hA1 SER 460 HB3 -0.04 0.05 -0.16 -0.04 3.93 3.74 1p1hA1 TYR 461 H -0.27 0.54 0.46 -0.55 8.29 8.47 1p1hA1 TYR 461 HA 0.08 0.34 0.97 -0.75 4.56 5.20 1p1hA1 TYR 461 HB2 -0.73 -0.10 0.06 -0.04 3.06 2.25 1p1hA1 TYR 461 HB3 -0.48 0.04 -0.23 -0.04 2.98 2.27 1p1hA1 TYR 461 HD2 -0.12 -0.03 -0.25 -0.04 7.15 6.71 1p1hA1 TYR 461 HE2 0.01 -0.03 -0.38 -0.04 6.85 6.42 1p1hA1 LYS 462 H -0.02 0.28 0.24 -0.55 8.42 8.37 1p1hA1 LYS 462 HA -0.19 0.09 0.60 -0.75 4.32 4.06 1p1hA1 LYS 462 HB2 -0.37 0.00 -0.13 -0.04 1.87 1.34 1p1hA1 LYS 462 HB3 -0.77 0.07 -0.36 -0.04 1.79 0.69 1p1hA1 LYS 462 HG2 -0.68 0.11 0.01 -0.04 1.46 0.85 1p1hA1 LYS 462 HG3 -0.33 -0.03 -0.13 -0.04 1.46 0.93 1p1hA1 LYS 462 HD2 -2.10 -0.02 -0.24 -0.04 1.69 -0.71 1p1hA1 LYS 462 HD3 -0.59 -0.00 -0.15 -0.04 1.68 0.90 1p1hA1 LYS 462 HE2 -0.27 0.02 -0.19 -0.04 2.99 2.50 1p1hA1 LYS 462 HE3 -0.41 -0.05 -0.39 -0.04 2.99 2.10 1p1hA1 LYS 463 H 0.04 0.14 0.12 -0.55 8.42 8.17 1p1hA1 LYS 463 HA -0.29 0.16 0.86 -0.75 4.32 4.30 1p1hA1 LYS 463 HB2 -0.27 0.08 0.01 -0.04 1.87 1.65 1p1hA1 LYS 463 HB3 -0.13 -0.03 0.06 -0.04 1.79 1.65 1p1hA1 LYS 463 HG2 0.09 -0.02 0.10 -0.04 1.46 1.58 1p1hA1 LYS 463 HG3 -0.04 -0.01 0.07 -0.04 1.46 1.44 1p1hA1 LYS 463 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.66 1p1hA1 LYS 463 HD3 -0.03 0.02 -0.05 -0.04 1.68 1.58 1p1hA1 LYS 463 HE2 0.02 0.03 -0.02 -0.04 2.99 2.97 1p1hA1 LYS 463 HE3 0.19 -0.01 -0.02 -0.04 2.99 3.11 1p1hA1 VAL 464 H -0.22 0.68 0.29 -0.55 8.24 8.44 1p1hA1 VAL 464 HA -0.10 0.08 0.52 -0.75 4.13 3.88 1p1hA1 VAL 464 HB -0.09 -0.10 0.06 -0.04 2.12 1.94 1p1hA1 VAL 464 HG13 -0.05 0.00 -0.30 -0.04 0.97 0.59 1p1hA1 VAL 464 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.69 1p1hA1 ASP 465 H -0.07 0.28 0.14 -0.55 8.40 8.21 1p1hA1 ASP 465 HA -0.05 0.09 0.66 -0.75 4.63 4.58 1p1hA1 ASP 465 HB2 -0.05 0.05 0.10 -0.04 2.71 2.77 1p1hA1 ASP 465 HB3 -0.04 0.33 0.20 -0.04 2.70 3.15 1p1hA1 PRO 466 HA -0.03 0.07 0.28 -0.51 4.44 4.26 1p1hA1 PRO 466 HB2 -0.02 -0.05 0.06 -0.04 2.28 2.23 1p1hA1 PRO 466 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 1p1hA1 PRO 466 HG2 -0.03 0.02 0.11 -0.04 2.03 2.09 1p1hA1 PRO 466 HG3 -0.04 0.06 0.10 -0.04 2.03 2.11 1p1hA1 PRO 466 HD2 -0.03 -0.01 0.20 -0.04 3.68 3.80 1p1hA1 PRO 466 HD3 -0.05 0.37 0.40 -0.04 3.65 4.33 1p1hA1 VAL 467 H -0.02 0.04 -0.21 -0.55 8.24 7.50 1p1hA1 VAL 467 HA -0.01 0.12 0.52 -0.75 4.13 3.99 1p1hA1 VAL 467 HB -0.02 -0.04 0.08 -0.04 2.12 2.10 1p1hA1 VAL 467 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.76 1p1hA1 VAL 467 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.89 1p1hA1 LYS 468 H -0.02 0.04 -0.15 -0.55 8.42 7.73 1p1hA1 LYS 468 HA -0.02 0.04 0.67 -0.75 4.32 4.26 1p1hA1 LYS 468 HB2 -0.02 -0.07 0.05 -0.04 1.87 1.79 1p1hA1 LYS 468 HB3 -0.03 0.06 0.17 -0.04 1.79 1.95 1p1hA1 LYS 468 HG2 -0.02 0.08 -0.16 -0.04 1.46 1.32 1p1hA1 LYS 468 HG3 -0.02 -0.04 -0.02 -0.04 1.46 1.33 1p1hA1 LYS 468 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 1p1hA1 LYS 468 HD3 -0.02 0.04 0.00 -0.04 1.68 1.66 1p1hA1 LYS 468 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.87 1p1hA1 LYS 468 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1p1hA1 GLU 469 H -0.02 0.17 0.11 -0.55 8.60 8.33 1p1hA1 GLU 469 HA -0.02 0.11 0.25 -0.75 4.29 3.88 1p1hA1 GLU 469 HB2 -0.01 -0.15 0.12 -0.04 2.09 2.01 1p1hA1 GLU 469 HB3 -0.01 0.01 0.03 -0.04 1.99 1.98 1p1hA1 GLU 469 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.33 1p1hA1 GLU 469 HG3 -0.01 0.14 0.11 -0.04 2.34 2.54 1p1hA1 ASP 470 H -0.02 -0.03 -0.15 -0.55 8.40 7.65 1p1hA1 ASP 470 HA -0.04 0.28 0.97 -0.75 4.63 5.09 1p1hA1 ASP 470 HB2 -0.02 -0.00 0.13 -0.04 2.71 2.78 1p1hA1 ASP 470 HB3 -0.02 -0.01 0.18 -0.04 2.70 2.81 1p1hA1 ALA 471 H -0.03 0.15 0.10 -0.55 8.40 8.07 1p1hA1 ALA 471 HA -0.02 0.00 0.35 -0.75 4.34 3.91 1p1hA1 ALA 471 HB3 -0.03 0.07 0.10 -0.04 1.41 1.51 1p1hA1 GLY 472 H -0.07 0.07 -0.65 -0.55 8.43 7.23 1p1hA1 GLY 472 HA2 -0.09 0.04 0.36 -0.51 4.01 3.81 1p1hA1 GLY 472 HA3 -0.14 0.05 0.20 -0.51 4.01 3.62 1p1hA1 LYS 473 H -0.13 0.22 0.19 -0.55 8.42 8.15 1p1hA1 LYS 473 HA -0.05 0.09 0.81 -0.75 4.32 4.42 1p1hA1 LYS 473 HB2 -0.05 -0.05 0.10 -0.04 1.87 1.83 1p1hA1 LYS 473 HB3 -0.02 0.14 0.01 -0.04 1.79 1.88 1p1hA1 LYS 473 HG2 0.02 -0.02 0.08 -0.04 1.46 1.50 1p1hA1 LYS 473 HG3 -0.02 0.06 -0.14 -0.04 1.46 1.33 1p1hA1 LYS 473 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.61 1p1hA1 LYS 473 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 1p1hA1 LYS 473 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1p1hA1 LYS 473 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 1p1hA1 PHE 474 H 0.21 0.06 0.08 -0.55 8.34 8.15 1p1hA1 PHE 474 HA -0.19 0.25 0.43 -0.75 4.62 4.36 1p1hA1 PHE 474 HB2 -0.09 -0.04 0.05 -0.04 3.15 3.04 1p1hA1 PHE 474 HB3 -0.14 0.02 0.03 -0.04 3.06 2.93 1p1hA1 PHE 474 HD2 -0.07 -0.03 -0.15 -0.04 7.28 6.98 1p1hA1 PHE 474 HE2 -0.02 0.04 -0.23 -0.04 7.38 7.13 1p1hA1 PHE 474 HZ -0.01 -0.02 -0.16 -0.04 7.32 7.09 1p1hA1 GLU 475 H -0.31 0.43 0.50 -0.55 8.60 8.68 1p1hA1 GLU 475 HA -0.09 0.13 0.79 -0.75 4.29 4.36 1p1hA1 GLU 475 HB2 -0.51 -0.05 0.08 -0.04 2.09 1.57 1p1hA1 GLU 475 HB3 -0.15 0.09 0.14 -0.04 1.99 2.04 1p1hA1 GLU 475 HG2 -0.07 -0.01 0.08 -0.04 2.34 2.30 1p1hA1 GLU 475 HG3 -0.13 0.19 -0.41 -0.04 2.34 1.95 1p1hA1 ASN 476 H -0.02 0.14 0.21 -0.55 8.53 8.31 1p1hA1 ASN 476 HA 0.00 0.26 0.90 -0.75 4.76 5.17 1p1hA1 ASN 476 HB2 0.18 0.05 0.06 -0.04 2.88 3.12 1p1hA1 ASN 476 HB3 0.30 0.02 0.16 -0.04 2.79 3.22 1p1hA1 ASN 476 HD21 -0.05 -0.03 -0.06 -0.04 7.03 6.85 1p1hA1 ASN 476 HD22 -0.00 0.22 -0.02 -0.04 7.74 7.90 1p1hA1 PHE 477 H 0.20 0.20 0.13 -0.55 8.34 8.31 1p1hA1 PHE 477 HA 0.34 -0.02 0.30 -0.75 4.62 4.48 1p1hA1 PHE 477 HB2 -0.28 0.05 -0.08 -0.04 3.15 2.80 1p1hA1 PHE 477 HB3 -0.07 -0.10 0.08 -0.04 3.06 2.93 1p1hA1 PHE 477 HD2 0.05 -0.01 0.01 -0.04 7.28 7.29 1p1hA1 PHE 477 HE2 0.15 0.03 0.03 -0.04 7.38 7.55 1p1hA1 PHE 477 HZ 0.40 0.01 -0.05 -0.04 7.32 7.63 1p1hA1 TYR 478 H 0.32 0.01 0.12 -0.55 8.29 8.19 1p1hA1 TYR 478 HA 0.12 0.15 0.44 -0.75 4.56 4.52 1p1hA1 TYR 478 HB2 0.03 0.01 0.14 -0.04 3.06 3.20 1p1hA1 TYR 478 HB3 -0.05 -0.00 0.15 -0.04 2.98 3.04 1p1hA1 TYR 478 HD2 -0.01 0.05 0.02 -0.04 7.15 7.17 1p1hA1 TYR 478 HE2 0.00 0.00 -0.02 -0.04 6.85 6.80 1p1hA1 PRO 479 HA 0.19 0.11 0.11 -0.51 4.44 4.35 1p1hA1 PRO 479 HB2 -0.20 -0.06 -0.09 -0.04 2.28 1.90 1p1hA1 PRO 479 HB3 -0.07 0.17 -0.12 -0.04 2.02 1.96 1p1hA1 PRO 479 HG2 -1.27 -0.05 -0.02 -0.04 2.03 0.65 1p1hA1 PRO 479 HG3 -0.41 -0.02 0.03 -0.04 2.03 1.59 1p1hA1 PRO 479 HD2 -0.94 -0.01 0.22 -0.04 3.68 2.91 1p1hA1 PRO 479 HD3 -0.17 0.25 0.16 -0.04 3.65 3.85 1p1hA1 VAL 480 H -0.17 0.00 -0.87 -0.55 8.24 6.65 1p1hA1 VAL 480 HA -0.13 0.28 0.96 -0.75 4.13 4.49 1p1hA1 VAL 480 HB 0.35 -0.07 0.07 -0.04 2.12 2.42 1p1hA1 VAL 480 HG13 -0.03 0.00 -0.17 -0.04 0.97 0.73 1p1hA1 VAL 480 HG23 -0.04 -0.01 -0.18 -0.04 0.95 0.68 1p1hA1 LEU 481 H -0.14 0.51 0.21 -0.55 8.37 8.40 1p1hA1 LEU 481 HA -0.28 0.12 0.56 -0.75 4.35 4.00 1p1hA1 LEU 481 HB2 -0.06 0.00 0.17 -0.04 1.64 1.71 1p1hA1 LEU 481 HB3 -0.08 -0.10 0.07 -0.04 1.64 1.49 1p1hA1 LEU 481 HG -0.54 0.07 -0.04 -0.04 1.64 1.08 1p1hA1 LEU 481 HD13 0.14 0.01 -0.05 -0.04 0.93 0.98 1p1hA1 LEU 481 HD23 -0.67 0.02 -0.06 -0.04 0.89 0.14 1p1hA1 THR 482 H -0.20 0.47 0.23 -0.55 8.28 8.22 1p1hA1 THR 482 HA -0.06 0.06 0.38 -0.75 4.39 4.01 1p1hA1 THR 482 HB -0.17 -0.00 0.08 -0.04 4.32 4.18 1p1hA1 THR 482 HG23 -0.12 0.05 -0.02 -0.04 1.22 1.08 1p1hA1 PHE 483 H -0.15 0.12 -0.41 -0.55 8.34 7.36 1p1hA1 PHE 483 HA -0.12 0.10 0.37 -0.75 4.62 4.22 1p1hA1 PHE 483 HB2 -0.28 0.00 -0.01 -0.04 3.15 2.82 1p1hA1 PHE 483 HB3 -0.05 0.04 -0.04 -0.04 3.06 2.96 1p1hA1 PHE 483 HD2 -0.55 0.00 -0.01 -0.04 7.28 6.68 1p1hA1 PHE 483 HE2 -0.73 0.01 -0.15 -0.04 7.38 6.47 1p1hA1 PHE 483 HZ -0.64 0.03 -0.07 -0.04 7.32 6.60 1p1hA1 LEU 484 H 0.13 0.39 -0.62 -0.55 8.37 7.72 1p1hA1 LEU 484 HA 0.71 0.14 0.65 -0.75 4.35 5.10 1p1hA1 LEU 484 HB2 0.18 0.12 0.01 -0.04 1.64 1.91 1p1hA1 LEU 484 HB3 0.34 -0.09 0.03 -0.04 1.64 1.87 1p1hA1 LEU 484 HG 0.16 -0.03 -0.15 -0.04 1.64 1.57 1p1hA1 LEU 484 HD13 0.08 0.00 -0.08 -0.04 0.93 0.90 1p1hA1 LEU 484 HD23 0.18 0.01 -0.18 -0.04 0.89 0.86 1p1hA1 SER 485 H 0.09 0.62 -0.26 -0.55 8.46 8.36 1p1hA1 SER 485 HA 0.09 0.00 0.31 -0.75 4.49 4.14 1p1hA1 SER 485 HB2 -0.01 0.06 0.09 -0.04 3.95 4.05 1p1hA1 SER 485 HB3 -0.00 0.03 0.04 -0.04 3.93 3.96 1p1hA1 TYR 486 H -0.02 0.19 -0.49 -0.55 8.29 7.43 1p1hA1 TYR 486 HA -0.27 0.01 0.26 -0.75 4.56 3.81 1p1hA1 TYR 486 HB2 -0.56 0.06 -0.08 -0.04 3.06 2.45 1p1hA1 TYR 486 HB3 -1.60 0.02 -0.06 -0.04 2.98 1.30 1p1hA1 TYR 486 HD2 -1.17 0.03 -0.32 -0.04 7.15 5.65 1p1hA1 TYR 486 HE2 -0.22 -0.02 -0.07 -0.04 6.85 6.50 1p1hA1 TRP 487 H 0.33 0.44 -0.35 -0.55 7.97 7.84 1p1hA1 TRP 487 HA 0.08 0.13 0.76 -0.75 4.62 4.84 1p1hA1 TRP 487 HB2 0.10 0.11 -0.01 -0.04 3.23 3.39 1p1hA1 TRP 487 HB3 0.09 -0.08 0.12 -0.04 3.23 3.32 1p1hA1 TRP 487 HD1 0.17 -0.01 0.01 -0.04 7.22 7.35 1p1hA1 TRP 487 HE1 -0.04 -0.10 -0.01 -0.04 10.20 10.01 1p1hA1 TRP 487 HE3 0.11 0.16 0.03 -0.04 7.59 7.85 1p1hA1 TRP 487 HZ2 -0.31 -0.09 -0.06 -0.04 7.44 6.94 1p1hA1 TRP 487 HZ3 0.06 0.13 -0.04 -0.04 7.13 7.23 1p1hA1 TRP 487 HH2 -0.06 0.05 -0.06 -0.04 7.19 7.08 1p1hA1 LEU 488 H 0.13 0.57 -0.30 -0.55 8.37 8.22 1p1hA1 LEU 488 HA 0.13 0.12 1.02 -0.75 4.35 4.86 1p1hA1 LEU 488 HB2 0.13 -0.03 -0.13 -0.04 1.64 1.57 1p1hA1 LEU 488 HB3 0.11 0.16 -0.44 -0.04 1.64 1.43 1p1hA1 LEU 488 HG 0.15 -0.23 -0.26 -0.04 1.64 1.25 1p1hA1 LEU 488 HD13 0.14 0.03 -0.41 -0.04 0.93 0.65 1p1hA1 LEU 488 HD23 0.24 -0.04 -0.46 -0.04 0.89 0.60 1p1hA1 LYS 489 H 0.07 0.50 -0.02 -0.55 8.42 8.42 1p1hA1 LYS 489 HA 0.01 -0.05 0.30 -0.75 4.32 3.83 1p1hA1 LYS 489 HB2 0.04 -0.06 -0.12 -0.04 1.87 1.70 1p1hA1 LYS 489 HB3 0.05 0.06 0.01 -0.04 1.79 1.87 1p1hA1 LYS 489 HG2 0.02 0.06 -0.15 -0.04 1.46 1.35 1p1hA1 LYS 489 HG3 0.01 -0.10 0.01 -0.04 1.46 1.34 1p1hA1 LYS 489 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.59 1p1hA1 LYS 489 HD3 0.04 0.03 -0.07 -0.04 1.68 1.64 1p1hA1 LYS 489 HE2 0.00 -0.09 -0.01 -0.04 2.99 2.86 1p1hA1 LYS 489 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1p1hA1 ALA 490 H 0.07 0.49 -0.12 -0.55 8.40 8.29 1p1hA1 ALA 490 HA 0.04 0.17 0.88 -0.75 4.34 4.68 1p1hA1 ALA 490 HB3 0.07 -0.02 0.02 -0.04 1.41 1.44 1p1hA1 PRO 491 HA 0.06 -0.01 0.35 -0.51 4.44 4.34 1p1hA1 PRO 491 HB2 0.02 -0.09 0.01 -0.04 2.28 2.18 1p1hA1 PRO 491 HB3 0.02 -0.00 0.00 -0.04 2.02 2.00 1p1hA1 PRO 491 HG2 0.01 -0.02 -0.09 -0.04 2.03 1.89 1p1hA1 PRO 491 HG3 0.03 0.18 0.01 -0.04 2.03 2.21 1p1hA1 PRO 491 HD2 0.03 -0.01 0.08 -0.04 3.68 3.74 1p1hA1 PRO 491 HD3 0.03 0.42 -0.29 -0.04 3.65 3.77 1p1hA1 LEU 492 H 0.07 0.14 0.20 -0.55 8.37 8.23 1p1hA1 LEU 492 HA 0.07 0.04 0.46 -0.75 4.35 4.16 1p1hA1 LEU 492 HB2 0.13 0.12 0.09 -0.04 1.64 1.94 1p1hA1 LEU 492 HB3 -0.01 -0.10 0.13 -0.04 1.64 1.61 1p1hA1 LEU 492 HG -0.12 -0.11 -0.10 -0.04 1.64 1.28 1p1hA1 LEU 492 HD13 -0.03 0.03 -0.33 -0.04 0.93 0.55 1p1hA1 LEU 492 HD23 0.14 0.02 -0.02 -0.04 0.89 0.98 1p1hA1 THR 493 H 0.05 0.18 0.24 -0.55 8.28 8.20 1p1hA1 THR 493 HA 0.01 -0.01 0.35 -0.75 4.39 4.00 1p1hA1 THR 493 HB 0.06 -0.01 0.07 -0.04 4.32 4.39 1p1hA1 THR 493 HG23 0.07 -0.03 0.04 -0.04 1.22 1.26 1p1hA1 ARG 494 H -0.02 0.09 0.07 -0.55 8.46 8.05 1p1hA1 ARG 494 HA 0.03 0.11 0.55 -0.75 4.34 4.28 1p1hA1 ARG 494 HB2 -0.20 0.03 0.07 -0.04 1.90 1.75 1p1hA1 ARG 494 HB3 -0.20 -0.02 0.06 -0.04 1.80 1.60 1p1hA1 ARG 494 HG2 -0.04 -0.08 -0.23 -0.04 1.67 1.27 1p1hA1 ARG 494 HG3 -0.70 0.01 0.01 -0.04 1.67 0.95 1p1hA1 ARG 494 HD2 -0.93 0.01 0.01 -0.04 3.22 2.27 1p1hA1 ARG 494 HD3 -0.70 0.00 -0.06 -0.04 3.22 2.42 1p1hA1 PRO 495 HA 0.00 0.05 0.36 -0.51 4.44 4.34 1p1hA1 PRO 495 HB2 0.01 -0.10 0.12 -0.04 2.28 2.26 1p1hA1 PRO 495 HB3 -0.01 0.02 0.07 -0.04 2.02 2.07 1p1hA1 PRO 495 HG2 0.07 0.03 0.07 -0.04 2.03 2.16 1p1hA1 PRO 495 HG3 0.05 0.04 0.11 -0.04 2.03 2.19 1p1hA1 PRO 495 HD2 -0.03 0.08 0.13 -0.04 3.68 3.82 1p1hA1 PRO 495 HD3 0.08 0.20 0.24 -0.04 3.65 4.13 1p1hA1 GLY 496 H -0.12 0.07 -0.04 -0.55 8.43 7.80 1p1hA1 GLY 496 HA2 -0.34 0.09 0.48 -0.51 4.01 3.73 1p1hA1 GLY 496 HA3 -0.62 -0.04 0.39 -0.51 4.01 3.23 1p1hA1 PHE 497 H -0.08 0.64 -0.33 -0.55 8.34 8.02 1p1hA1 PHE 497 HA -0.12 0.04 0.59 -0.75 4.62 4.37 1p1hA1 PHE 497 HB2 -0.09 -0.01 -0.14 -0.04 3.15 2.87 1p1hA1 PHE 497 HB3 -0.06 -0.01 0.05 -0.04 3.06 2.99 1p1hA1 PHE 497 HD2 -0.10 0.12 -0.20 -0.04 7.28 7.06 1p1hA1 PHE 497 HE2 -0.11 -0.06 -0.09 -0.04 7.38 7.08 1p1hA1 PHE 497 HZ -0.08 -0.02 -0.05 -0.04 7.32 7.12 1p1hA1 HIS 498 H 0.13 0.12 0.12 -0.55 8.41 8.23 1p1hA1 HIS 498 HA 0.05 0.21 0.87 -0.75 4.63 5.01 1p1hA1 HIS 498 HB2 0.03 -0.05 0.10 -0.04 3.26 3.30 1p1hA1 HIS 498 HB3 0.03 0.10 0.01 -0.04 3.20 3.29 1p1hA1 HIS 498 HD2 0.01 -0.01 -0.03 -0.04 6.97 6.89 1p1hA1 HIS 498 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 1p1hA1 PRO 499 HA 0.04 0.01 0.35 -0.51 4.44 4.33 1p1hA1 PRO 499 HB2 0.04 0.01 -0.04 -0.04 2.28 2.25 1p1hA1 PRO 499 HB3 0.06 0.15 0.10 -0.04 2.02 2.28 1p1hA1 PRO 499 HG2 0.06 -0.02 0.06 -0.04 2.03 2.09 1p1hA1 PRO 499 HG3 0.08 0.04 0.07 -0.04 2.03 2.18 1p1hA1 PRO 499 HD2 0.27 0.04 0.22 -0.04 3.68 4.18 1p1hA1 PRO 499 HD3 0.15 0.16 0.21 -0.04 3.65 4.13 1p1hA1 VAL 500 H 0.00 0.20 0.10 -0.55 8.24 7.98 1p1hA1 VAL 500 HA 0.01 0.11 0.87 -0.75 4.13 4.36 1p1hA1 VAL 500 HB -0.02 -0.02 0.13 -0.04 2.12 2.17 1p1hA1 VAL 500 HG13 -0.00 0.03 -0.14 -0.04 0.97 0.81 1p1hA1 VAL 500 HG23 0.02 0.04 -0.14 -0.04 0.95 0.83 1p1hA1 ASN 501 H -0.00 0.11 -0.04 -0.55 8.53 8.04 1p1hA1 ASN 501 HA -0.03 0.23 0.59 -0.75 4.76 4.79 1p1hA1 ASN 501 HB2 -0.01 -0.06 0.18 -0.04 2.88 2.95 1p1hA1 ASN 501 HB3 -0.04 -0.05 0.12 -0.04 2.79 2.79 1p1hA1 ASN 501 HD21 0.01 0.28 0.12 -0.04 7.03 7.40 1p1hA1 ASN 501 HD22 -0.02 -0.09 0.05 -0.04 7.74 7.64 1p1hA1 GLY 502 H -0.03 0.13 0.08 -0.55 8.43 8.06 1p1hA1 GLY 502 HA2 -0.02 0.01 0.37 -0.51 4.01 3.86 1p1hA1 GLY 502 HA3 -0.02 0.11 0.38 -0.51 4.01 3.98 1p1hA1 LEU 503 H -0.08 0.12 0.02 -0.55 8.37 7.89 1p1hA1 LEU 503 HA -0.21 0.15 0.24 -0.75 4.35 3.78 1p1hA1 LEU 503 HB2 -0.17 0.02 0.13 -0.04 1.64 1.58 1p1hA1 LEU 503 HB3 -0.10 -0.04 0.05 -0.04 1.64 1.51 1p1hA1 LEU 503 HG -0.35 -0.02 -0.08 -0.04 1.64 1.15 1p1hA1 LEU 503 HD13 -0.90 0.01 0.04 -0.04 0.93 0.04 1p1hA1 LEU 503 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.61 1p1hA1 ASN 504 H -0.02 0.08 -0.24 -0.55 8.53 7.80 1p1hA1 ASN 504 HA 0.04 0.05 0.39 -0.75 4.76 4.49 1p1hA1 ASN 504 HB2 0.01 0.00 0.03 -0.04 2.88 2.88 1p1hA1 ASN 504 HB3 0.02 0.07 -0.02 -0.04 2.79 2.82 1p1hA1 ASN 504 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 1p1hA1 ASN 504 HD22 0.01 -0.00 -0.00 -0.04 7.74 7.71 1p1hA1 LYS 505 H 0.00 0.20 -0.16 -0.55 8.42 7.91 1p1hA1 LYS 505 HA 0.02 0.02 0.44 -0.75 4.32 4.04 1p1hA1 LYS 505 HB2 -0.00 0.33 0.10 -0.04 1.87 2.26 1p1hA1 LYS 505 HB3 0.01 -0.01 0.05 -0.04 1.79 1.79 1p1hA1 LYS 505 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 1p1hA1 LYS 505 HG3 0.00 -0.15 0.05 -0.04 1.46 1.32 1p1hA1 LYS 505 HD2 0.00 0.03 -0.03 -0.04 1.69 1.66 1p1hA1 LYS 505 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 1p1hA1 LYS 505 HE2 -0.01 -0.23 0.01 -0.04 2.99 2.73 1p1hA1 LYS 505 HE3 -0.01 0.33 -0.14 -0.04 2.99 3.14 1p1hA1 GLN 506 H 0.01 0.37 -0.34 -0.55 8.47 7.96 1p1hA1 GLN 506 HA 0.02 0.08 0.48 -0.75 4.36 4.18 1p1hA1 GLN 506 HB2 -0.01 0.09 0.07 -0.04 2.15 2.27 1p1hA1 GLN 506 HB3 0.03 -0.14 -0.06 -0.04 2.02 1.81 1p1hA1 GLN 506 HG2 -0.03 -0.03 -0.06 -0.04 2.40 2.25 1p1hA1 GLN 506 HG3 -0.03 0.31 -0.14 -0.04 2.39 2.49 1p1hA1 GLN 506 HE21 -0.06 0.02 -0.13 -0.04 6.97 6.75 1p1hA1 GLN 506 HE22 -0.04 0.42 0.21 -0.04 7.69 8.24 1p1hA1 ARG 507 H 0.10 0.44 -0.01 -0.55 8.46 8.43 1p1hA1 ARG 507 HA -0.11 0.07 0.54 -0.75 4.34 4.09 1p1hA1 ARG 507 HB2 0.11 0.01 0.08 -0.04 1.90 2.05 1p1hA1 ARG 507 HB3 0.05 0.05 0.09 -0.04 1.80 1.94 1p1hA1 ARG 507 HG2 -0.00 0.00 -0.11 -0.04 1.67 1.52 1p1hA1 ARG 507 HG3 -0.21 -0.01 0.04 -0.04 1.67 1.44 1p1hA1 ARG 507 HD2 -0.11 -0.03 -0.03 -0.04 3.22 3.01 1p1hA1 ARG 507 HD3 0.00 0.00 -0.03 -0.04 3.22 3.16 1p1hA1 THR 508 H 0.04 0.47 -0.12 -0.55 8.28 8.12 1p1hA1 THR 508 HA 0.03 -0.01 0.38 -0.75 4.39 4.04 1p1hA1 THR 508 HB 0.04 0.15 0.14 -0.04 4.32 4.60 1p1hA1 THR 508 HG23 0.04 -0.01 -0.07 -0.04 1.22 1.13 1p1hA1 ALA 509 H 0.06 0.45 -0.24 -0.55 8.40 8.13 1p1hA1 ALA 509 HA 0.11 0.01 0.37 -0.75 4.34 4.08 1p1hA1 ALA 509 HB3 0.13 0.06 0.08 -0.04 1.41 1.64 1p1hA1 LEU 510 H 0.09 0.37 -0.20 -0.55 8.37 8.08 1p1hA1 LEU 510 HA -0.12 0.02 0.41 -0.75 4.35 3.91 1p1hA1 LEU 510 HB2 0.05 0.09 0.17 -0.04 1.64 1.91 1p1hA1 LEU 510 HB3 0.15 -0.04 0.01 -0.04 1.64 1.72 1p1hA1 LEU 510 HG 0.08 0.10 0.15 -0.04 1.64 1.93 1p1hA1 LEU 510 HD13 -0.26 -0.03 0.01 -0.04 0.93 0.61 1p1hA1 LEU 510 HD23 0.04 0.06 0.04 -0.04 0.89 1.00 1p1hA1 GLU 511 H 0.04 0.61 -0.17 -0.55 8.60 8.53 1p1hA1 GLU 511 HA -0.07 0.02 0.42 -0.75 4.29 3.90 1p1hA1 GLU 511 HB2 0.05 0.05 0.09 -0.04 2.09 2.24 1p1hA1 GLU 511 HB3 0.02 0.10 0.19 -0.04 1.99 2.26 1p1hA1 GLU 511 HG2 -0.03 0.01 -0.11 -0.04 2.34 2.17 1p1hA1 GLU 511 HG3 0.00 -0.02 0.03 -0.04 2.34 2.30 1p1hA1 ASN 512 H 0.03 0.78 -0.00 -0.55 8.53 8.79 1p1hA1 ASN 512 HA -0.02 0.01 0.43 -0.75 4.76 4.43 1p1hA1 ASN 512 HB2 0.07 0.14 0.11 -0.04 2.88 3.16 1p1hA1 ASN 512 HB3 0.05 -0.04 0.01 -0.04 2.79 2.77 1p1hA1 ASN 512 HD21 0.04 -0.03 0.02 -0.04 7.03 7.02 1p1hA1 ASN 512 HD22 0.07 0.03 -0.04 -0.04 7.74 7.76 1p1hA1 PHE 513 H 0.06 0.38 -0.43 -0.55 8.34 7.80 1p1hA1 PHE 513 HA -0.25 0.03 0.50 -0.75 4.62 4.14 1p1hA1 PHE 513 HB2 -0.24 0.04 0.06 -0.04 3.15 2.97 1p1hA1 PHE 513 HB3 -0.41 0.11 0.12 -0.04 3.06 2.84 1p1hA1 PHE 513 HD2 -0.40 -0.01 -0.05 -0.04 7.28 6.79 1p1hA1 PHE 513 HE2 -0.28 0.01 -0.09 -0.04 7.38 6.98 1p1hA1 PHE 513 HZ 0.38 0.05 -0.08 -0.04 7.32 7.63 1p1hA1 LEU 514 H -0.18 0.47 -0.04 -0.55 8.37 8.07 1p1hA1 LEU 514 HA -0.40 0.06 0.35 -0.75 4.35 3.60 1p1hA1 LEU 514 HB2 -0.31 0.06 0.11 -0.04 1.64 1.45 1p1hA1 LEU 514 HB3 -0.35 -0.03 -0.03 -0.04 1.64 1.19 1p1hA1 LEU 514 HG -0.38 0.15 0.08 -0.04 1.64 1.45 1p1hA1 LEU 514 HD13 -0.98 -0.02 -0.01 -0.04 0.93 -0.12 1p1hA1 LEU 514 HD23 -0.66 -0.02 -0.06 -0.04 0.89 0.11 1p1hA1 ARG 515 H -0.16 0.44 -0.27 -0.55 8.46 7.92 1p1hA1 ARG 515 HA -0.11 0.00 0.23 -0.75 4.34 3.70 1p1hA1 ARG 515 HB2 -0.08 -0.01 0.06 -0.04 1.90 1.83 1p1hA1 ARG 515 HB3 -0.05 0.13 -0.28 -0.04 1.80 1.55 1p1hA1 ARG 515 HG2 -0.07 -0.02 -0.07 -0.04 1.67 1.47 1p1hA1 ARG 515 HG3 -0.09 0.07 -0.02 -0.04 1.67 1.58 1p1hA1 ARG 515 HD2 -0.04 -0.13 -0.17 -0.04 3.22 2.84 1p1hA1 ARG 515 HD3 -0.03 0.13 -0.22 -0.04 3.22 3.06 1p1hA1 LEU 516 H -0.18 0.46 -0.21 -0.55 8.37 7.89 1p1hA1 LEU 516 HA -0.05 0.11 0.40 -0.75 4.35 4.06 1p1hA1 LEU 516 HB2 -0.43 -0.10 0.02 -0.04 1.64 1.10 1p1hA1 LEU 516 HB3 -0.33 0.09 0.14 -0.04 1.64 1.49 1p1hA1 LEU 516 HG -0.46 0.22 0.11 -0.04 1.64 1.46 1p1hA1 LEU 516 HD13 -0.57 -0.01 -0.40 -0.04 0.93 -0.09 1p1hA1 LEU 516 HD23 -0.79 -0.03 -0.06 -0.04 0.89 -0.03 1p1hA1 LEU 517 H -0.37 0.49 -0.33 -0.55 8.37 7.62 1p1hA1 LEU 517 HA -0.20 -0.03 0.30 -0.75 4.35 3.66 1p1hA1 LEU 517 HB2 -0.29 0.20 0.05 -0.04 1.64 1.57 1p1hA1 LEU 517 HB3 -0.18 -0.05 -0.04 -0.04 1.64 1.33 1p1hA1 LEU 517 HG -1.05 0.23 0.02 -0.04 1.64 0.80 1p1hA1 LEU 517 HD13 -0.48 -0.03 -0.11 -0.04 0.93 0.27 1p1hA1 LEU 517 HD23 -0.43 -0.03 -0.08 -0.04 0.89 0.31 1p1hA1 ILE 518 H -0.11 0.40 -0.60 -0.55 8.25 7.39 1p1hA1 ILE 518 HA -0.01 0.19 0.92 -0.75 4.18 4.52 1p1hA1 ILE 518 HB 0.02 -0.12 0.13 -0.04 1.89 1.87 1p1hA1 ILE 518 HG12 -0.09 0.23 0.01 -0.04 1.49 1.60 1p1hA1 ILE 518 HG13 -0.04 -0.01 -0.09 -0.04 1.21 1.03 1p1hA1 ILE 518 HG23 -0.00 0.02 -0.20 -0.04 0.93 0.71 1p1hA1 ILE 518 HD13 -0.05 -0.05 -0.11 -0.04 0.88 0.63 1p1hA1 GLY 519 H -0.01 0.62 -0.30 -0.55 8.43 8.19 1p1hA1 GLY 519 HA2 0.06 0.05 0.28 -0.51 4.01 3.89 1p1hA1 GLY 519 HA3 0.04 -0.06 0.41 -0.51 4.01 3.88 1p1hA1 LEU 520 H -0.01 0.56 -0.16 -0.55 8.37 8.21 1p1hA1 LEU 520 HA 0.02 0.15 0.87 -0.75 4.35 4.64 1p1hA1 LEU 520 HB2 -0.03 -0.03 -0.06 -0.04 1.64 1.47 1p1hA1 LEU 520 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.63 1p1hA1 LEU 520 HG -0.01 0.06 -0.27 -0.04 1.64 1.38 1p1hA1 LEU 520 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 1p1hA1 LEU 520 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 1p1hA1 PRO 521 HA 0.12 0.06 0.55 -0.51 4.44 4.67 1p1hA1 PRO 521 HB2 0.05 0.04 0.05 -0.04 2.28 2.37 1p1hA1 PRO 521 HB3 0.06 0.01 0.08 -0.04 2.02 2.13 1p1hA1 PRO 521 HG2 0.01 0.04 -0.00 -0.04 2.03 2.04 1p1hA1 PRO 521 HG3 0.02 -0.02 0.06 -0.04 2.03 2.06 1p1hA1 PRO 521 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 1p1hA1 PRO 521 HD3 0.03 0.19 0.20 -0.04 3.65 4.04 1p1hA1 SER 522 H 0.10 0.06 0.12 -0.55 8.46 8.20 1p1hA1 SER 522 HA 0.02 0.06 0.38 -0.75 4.49 4.20 1p1hA1 SER 522 HB2 0.04 0.03 0.06 -0.04 3.95 4.04 1p1hA1 SER 522 HB3 0.08 0.03 0.12 -0.04 3.93 4.12 1p1hA1 GLN 523 H 0.00 0.08 0.13 -0.55 8.47 8.13 1p1hA1 GLN 523 HA -0.03 0.06 0.47 -0.75 4.36 4.11 1p1hA1 GLN 523 HB2 -0.01 -0.00 0.09 -0.04 2.15 2.19 1p1hA1 GLN 523 HB3 -0.03 -0.09 0.01 -0.04 2.02 1.87 1p1hA1 GLN 523 HG2 -0.03 0.05 0.06 -0.04 2.40 2.44 1p1hA1 GLN 523 HG3 -0.03 -0.03 0.04 -0.04 2.39 2.33 1p1hA1 GLN 523 HE21 -0.14 0.01 -0.01 -0.04 6.97 6.79 1p1hA1 GLN 523 HE22 -0.09 -0.13 0.06 -0.04 7.69 7.50 1p1hA1 ASN 524 H -0.05 0.02 0.21 -0.55 8.53 8.16 1p1hA1 ASN 524 HA -0.04 0.32 0.98 -0.75 4.76 5.27 1p1hA1 ASN 524 HB2 -0.10 0.00 0.07 -0.04 2.88 2.81 1p1hA1 ASN 524 HB3 -0.05 0.14 -0.03 -0.04 2.79 2.81 1p1hA1 ASN 524 HD21 -0.08 -0.01 0.02 -0.04 7.03 6.92 1p1hA1 ASN 524 HD22 -0.06 0.12 -0.00 -0.04 7.74 7.76 1p1hA1 GLU 525 H -0.06 0.02 0.10 -0.55 8.60 8.12 1p1hA1 GLU 525 HA -0.05 0.00 0.30 -0.75 4.29 3.79 1p1hA1 GLU 525 HB2 -0.03 0.28 0.05 -0.04 2.09 2.35 1p1hA1 GLU 525 HB3 -0.02 0.00 0.14 -0.04 1.99 2.07 1p1hA1 GLU 525 HG2 -0.02 -0.03 -0.53 -0.04 2.34 1.72 1p1hA1 GLU 525 HG3 -0.01 0.04 -0.14 -0.04 2.34 2.19 1p1hA1 LEU 526 H -0.18 -0.01 -0.44 -0.55 8.37 7.19 1p1hA1 LEU 526 HA -0.20 0.21 0.42 -0.75 4.35 4.03 1p1hA1 LEU 526 HB2 -0.60 -0.08 0.02 -0.04 1.64 0.94 1p1hA1 LEU 526 HB3 -1.54 -0.01 0.01 -0.04 1.64 0.06 1p1hA1 LEU 526 HG -0.23 0.08 -0.09 -0.04 1.64 1.36 1p1hA1 LEU 526 HD13 -0.36 0.00 -0.01 -0.04 0.93 0.53 1p1hA1 LEU 526 HD23 -0.14 0.02 -0.03 -0.04 0.89 0.70 1p1hA1 ARG 527 H -0.13 0.01 -0.21 -0.55 8.46 7.57 1p1hA1 ARG 527 HA -0.03 0.01 0.26 -0.75 4.34 3.83 1p1hA1 ARG 527 HB2 0.02 0.16 -0.18 -0.04 1.90 1.85 1p1hA1 ARG 527 HB3 0.02 0.01 0.12 -0.04 1.80 1.92 1p1hA1 ARG 527 HG2 -0.01 0.02 -0.04 -0.04 1.67 1.60 1p1hA1 ARG 527 HG3 -0.03 -0.09 -0.25 -0.04 1.67 1.25 1p1hA1 ARG 527 HD2 0.01 0.10 -0.10 -0.04 3.22 3.19 1p1hA1 ARG 527 HD3 0.01 0.01 -0.04 -0.04 3.22 3.17 1p1hA1 PHE 528 H -0.09 0.06 -0.33 -0.55 8.34 7.43 1p1hA1 PHE 528 HA 0.00 0.07 0.40 -0.75 4.62 4.33 1p1hA1 PHE 528 HB2 0.00 -0.01 0.02 -0.04 3.15 3.13 1p1hA1 PHE 528 HB3 0.00 0.03 0.04 -0.04 3.06 3.09 1p1hA1 PHE 528 HD2 0.00 0.03 -0.02 -0.04 7.28 7.24 1p1hA1 PHE 528 HE2 0.00 0.04 -0.01 -0.04 7.38 7.37 1p1hA1 PHE 528 HZ 0.00 0.02 -0.01 -0.04 7.32 7.30 1p1hA1 GLU 529 H 0.10 -0.00 -0.62 -0.55 8.60 7.53 1p1hA1 GLU 529 HA 0.07 0.15 0.45 -0.75 4.29 4.21 1p1hA1 GLU 529 HB2 0.04 0.07 0.15 -0.04 2.09 2.31 1p1hA1 GLU 529 HB3 0.05 -0.04 0.02 -0.04 1.99 1.98 1p1hA1 GLU 529 HG2 0.04 0.09 -0.20 -0.04 2.34 2.23 1p1hA1 GLU 529 HG3 0.02 0.04 -0.04 -0.04 2.34 2.33 1p1hA1 GLU 530 H 0.11 -0.05 -0.76 -0.55 8.60 7.35 1p1hA1 GLU 530 HA 0.04 0.18 0.73 -0.75 4.29 4.48 1p1hA1 GLU 530 HB2 0.04 -0.00 -0.13 -0.04 2.09 1.95 1p1hA1 GLU 530 HB3 0.05 0.03 0.10 -0.04 1.99 2.13 1p1hA1 GLU 530 HG2 0.03 0.00 -0.21 -0.04 2.34 2.13 1p1hA1 GLU 530 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 1p1hA1 ARG 531 H 0.12 0.28 0.18 -0.55 8.46 8.49 1p1hA1 ARG 531 HA 0.05 0.05 0.43 -0.75 4.34 4.12 1p1hA1 ARG 531 HB2 0.25 -0.06 0.07 -0.04 1.90 2.12 1p1hA1 ARG 531 HB3 0.10 -0.03 0.06 -0.04 1.80 1.88 1p1hA1 ARG 531 HG2 0.08 -0.04 0.03 -0.04 1.67 1.71 1p1hA1 ARG 531 HG3 0.13 0.11 0.04 -0.04 1.67 1.92 1p1hA1 ARG 531 HD2 0.30 -0.04 0.02 -0.04 3.22 3.47 1p1hA1 ARG 531 HD3 0.12 -0.06 0.01 -0.04 3.22 3.25 1p1hA1 LEU 532 H 0.07 0.19 -0.07 -0.55 8.37 8.02 1p1hA1 LEU 532 HA -0.06 0.13 0.79 -0.75 4.35 4.46 1p1hA1 LEU 532 HB2 -0.05 0.26 0.17 -0.04 1.64 1.99 1p1hA1 LEU 532 HB3 -0.09 -0.05 0.03 -0.04 1.64 1.49 1p1hA1 LEU 532 HG -0.25 -0.01 0.03 -0.04 1.64 1.37 1p1hA1 LEU 532 HD13 -0.34 0.01 -0.21 -0.04 0.93 0.34 1p1hA1 LEU 532 HD23 -0.60 -0.02 0.01 -0.04 0.89 0.23 1p1hA1 LEU 533 H -0.05 0.07 0.04 -0.55 8.37 7.89 1p1hA1 LEU 533 HA -0.02 0.01 0.17 -0.75 4.35 3.76 1p1hA1 LEU 533 HB2 -0.00 0.11 -0.19 -0.04 1.64 1.52 1p1hA1 LEU 533 HB3 -0.01 0.00 0.03 -0.04 1.64 1.63 1p1hA1 LEU 533 HG -0.03 -0.01 0.03 -0.04 1.64 1.59 1p1hA1 LEU 533 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.73 1p1hA1 LEU 533 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82