============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. TRP 4 1.040 87.113 81.937 21.352 -99.200 -91.000 TRP6 4 1.020 84.938 81.236 21.999 -99.200 -91.000 TYR 11 0.840 96.668 84.778 27.854 -99.200 -91.000 PHE 21 1.000 98.204 83.683 8.961 -99.200 -91.000 HIS 33 0.900 92.599 85.328 28.171 -99.200 -91.000 PHE 41 1.000 83.766 75.244 18.940 -99.200 -91.000 PHE 55 1.000 95.398 76.269 19.489 -99.200 -91.000 TRP 56 1.040 89.050 71.599 26.112 -99.200 -91.000 TRP6 56 1.020 89.184 73.440 27.581 -99.200 -91.000 HIS 58 0.900 92.310 63.057 23.119 -99.200 -91.000 PHE 61 1.000 89.203 69.986 19.747 -99.200 -91.000 TYR 64 0.840 83.871 71.138 21.448 -99.200 -91.000 PHE 79 1.000 101.381 69.522 9.260 -99.200 -91.000 TYR 84 0.840 106.920 62.090 18.277 -99.200 -91.000 PHE 86 1.000 101.672 59.179 20.654 -99.200 -91.000 TRP 88 1.040 98.955 62.828 12.514 -99.200 -91.000 TRP6 88 1.020 97.867 64.848 11.932 -99.200 -91.000 TYR 93 0.840 84.066 61.523 17.502 -99.200 -91.000 TYR 100 0.840 96.056 70.821 11.180 -99.200 -91.000 TYR 111 0.840 113.466 59.137 40.191 -99.200 -91.000 TRP 123 1.040 103.496 48.528 38.110 -99.200 -91.000 TRP6 123 1.020 102.493 49.853 39.794 -99.200 -91.000 PHE 143 1.000 98.860 54.393 42.213 -99.200 -91.000 TYR 149 0.840 94.332 60.157 33.864 -99.200 -91.000 PHE 150 1.000 95.508 60.264 39.013 -99.200 -91.000 TRP 152 1.040 93.031 51.345 31.597 -99.200 -91.000 TRP6 152 1.020 91.556 49.533 31.987 -99.200 -91.000 TYR 161 0.840 90.785 45.345 24.664 -99.200 -91.000 PHE 163 1.000 84.623 51.597 25.031 -99.200 -91.000 TYR 165 0.840 91.735 53.869 17.065 -99.200 -91.000 TYR 170 0.840 88.364 54.296 20.262 -99.200 -91.000 PHE 188 1.000 102.270 43.547 41.771 -99.200 -91.000 HIS 197 0.900 104.238 45.483 50.619 -99.200 -91.000 TYR 204 0.840 96.005 64.886 42.642 -99.200 -91.000 PHE 211 1.000 107.389 62.498 45.240 -99.200 -91.000 TRP 224 1.040 98.078 66.932 37.112 -99.200 -91.000 TRP6 224 1.020 97.690 65.369 35.371 -99.200 -91.000 TRP 226 1.040 105.995 67.118 36.341 -99.200 -91.000 TRP6 226 1.020 106.757 67.385 34.110 -99.200 -91.000 TYR 236 0.840 110.175 67.126 40.573 -99.200 -91.000 PHE 244 1.000 101.282 42.822 36.458 -99.200 -91.000 PHE 252 1.000 92.484 55.300 29.687 -99.200 -91.000 PHE 273 1.000 98.113 81.003 13.778 -99.200 -91.000 TYR 277 0.840 102.930 81.811 8.861 -99.200 -91.000 TYR 301 0.840 109.974 73.537 20.753 -99.200 -91.000 PHE 333 1.000 87.526 52.127 30.883 -99.200 -91.000 TRP 334 1.040 86.256 57.970 32.299 -99.200 -91.000 TRP6 334 1.020 88.479 57.174 32.522 -99.200 -91.000 TYR 335 0.840 78.235 53.600 37.734 -99.200 -91.000 TRP 386 1.040 72.209 59.984 15.247 -99.200 -91.000 TRP6 386 1.020 70.837 61.578 14.164 -99.200 -91.000 TYR 390 0.840 76.317 49.871 17.775 -99.200 -91.000 TYR 396 0.840 65.460 53.243 7.400 -99.200 -91.000 TYR 397 0.840 71.247 56.524 12.581 -99.200 -91.000 TYR 401 0.840 59.355 66.689 13.560 -99.200 -91.000 PHE 413 1.000 63.824 64.094 10.017 -99.200 -91.000 TYR 433 0.840 57.493 70.611 18.831 -99.200 -91.000 TYR 438 0.840 61.534 54.607 16.538 -99.200 -91.000 TYR 440 0.840 63.565 51.128 11.301 -99.200 -91.000 TYR 442 0.840 72.437 48.175 5.516 -99.200 -91.000 TYR 443 0.840 70.053 41.715 7.141 -99.200 -91.000 TYR 444 0.840 63.553 44.228 4.830 -99.200 -91.000 TYR 445 0.840 66.797 43.717 13.146 -99.200 -91.000 TYR 446 0.840 62.274 49.616 16.662 -99.200 -91.000 TYR 447 0.840 70.921 47.223 14.734 -99.200 -91.000 TYR 455 0.840 65.813 72.323 23.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2obgA1 LEU 7 HA -0.08 -0.15 0.24 -0.75 4.35 3.60 2obgA1 LEU 7 HB2 -0.16 0.06 -0.05 -0.04 1.64 1.45 2obgA1 LEU 7 HB3 -0.30 -0.05 -0.19 -0.04 1.64 1.06 2obgA1 LEU 7 HG -0.06 0.01 -0.07 -0.04 1.64 1.47 2obgA1 LEU 7 HD13 -0.50 0.00 -0.26 -0.04 0.93 0.14 2obgA1 LEU 7 HD23 -0.14 -0.02 -0.05 -0.04 0.89 0.64 2obgA1 VAL 8 H -0.09 0.05 0.19 -0.55 8.24 7.84 2obgA1 VAL 8 HA -0.02 0.36 1.05 -0.75 4.13 4.77 2obgA1 VAL 8 HB -0.10 -0.11 0.20 -0.04 2.12 2.07 2obgA1 VAL 8 HG13 0.00 0.00 -0.13 -0.04 0.97 0.80 2obgA1 VAL 8 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.86 2obgA1 ILE 9 H 0.07 0.71 0.38 -0.55 8.25 8.86 2obgA1 ILE 9 HA 0.07 0.26 1.08 -0.75 4.18 4.84 2obgA1 ILE 9 HB 0.05 -0.01 -0.01 -0.04 1.89 1.88 2obgA1 ILE 9 HG12 -0.10 0.01 -0.21 -0.04 1.49 1.15 2obgA1 ILE 9 HG13 -0.18 -0.06 -0.60 -0.04 1.21 0.33 2obgA1 ILE 9 HG23 0.32 -0.01 -0.27 -0.04 0.93 0.92 2obgA1 ILE 9 HD13 -0.54 0.00 -0.22 -0.04 0.88 0.08 2obgA1 TRP 10 H 0.32 0.64 0.38 -0.55 7.97 8.76 2obgA1 TRP 10 HA 0.09 0.42 1.12 -0.75 4.62 5.50 2obgA1 TRP 10 HB2 0.08 0.02 0.24 -0.04 3.23 3.53 2obgA1 TRP 10 HB3 0.11 -0.05 0.04 -0.04 3.23 3.29 2obgA1 TRP 10 HD1 0.02 0.11 -0.37 -0.04 7.22 6.95 2obgA1 TRP 10 HE1 -0.01 0.01 -0.12 -0.04 10.20 10.04 2obgA1 TRP 10 HE3 0.09 -0.02 -0.03 -0.04 7.59 7.58 2obgA1 TRP 10 HZ2 -0.02 0.02 -0.07 -0.04 7.44 7.32 2obgA1 TRP 10 HZ3 0.05 -0.02 -0.14 -0.04 7.13 6.97 2obgA1 TRP 10 HH2 -0.03 0.03 -0.11 -0.04 7.19 7.04 2obgA1 ILE 11 H 0.21 0.65 0.32 -0.55 8.25 8.88 2obgA1 ILE 11 HA 0.33 0.14 0.81 -0.75 4.18 4.71 2obgA1 ILE 11 HB -0.04 -0.00 -0.17 -0.04 1.89 1.64 2obgA1 ILE 11 HG12 0.00 0.04 -0.06 -0.04 1.49 1.43 2obgA1 ILE 11 HG13 0.05 -0.04 0.09 -0.04 1.21 1.27 2obgA1 ILE 11 HG23 0.08 0.05 -0.21 -0.04 0.93 0.81 2obgA1 ILE 11 HD13 -0.59 -0.00 -0.14 -0.04 0.88 0.11 2obgA1 ASN 12 H 0.19 0.11 0.12 -0.55 8.53 8.41 2obgA1 ASN 12 HA 0.20 0.13 0.53 -0.75 4.76 4.85 2obgA1 ASN 12 HB2 0.13 0.07 0.15 -0.04 2.88 3.18 2obgA1 ASN 12 HB3 0.02 -0.04 0.03 -0.04 2.79 2.76 2obgA1 ASN 12 HD21 0.07 0.05 0.05 -0.04 7.03 7.16 2obgA1 ASN 12 HD22 -0.05 0.03 0.01 -0.04 7.74 7.69 2obgA1 GLY 13 H 0.09 0.13 0.19 -0.55 8.43 8.29 2obgA1 GLY 13 HA2 -0.14 0.14 0.46 -0.51 4.01 3.95 2obgA1 GLY 13 HA3 0.02 0.06 0.36 -0.51 4.01 3.93 2obgA1 ASP 14 H 0.05 -0.05 -0.18 -0.55 8.40 7.68 2obgA1 ASP 14 HA 0.03 0.19 0.60 -0.75 4.63 4.70 2obgA1 ASP 14 HB2 -0.01 0.06 0.09 -0.04 2.71 2.82 2obgA1 ASP 14 HB3 0.01 -0.03 0.06 -0.04 2.70 2.70 2obgA1 LYS 15 H 0.07 0.21 -0.57 -0.55 8.42 7.58 2obgA1 LYS 15 HA -0.02 0.22 0.59 -0.75 4.32 4.35 2obgA1 LYS 15 HB2 0.03 0.15 -0.07 -0.04 1.87 1.95 2obgA1 LYS 15 HB3 -0.04 -0.03 -0.01 -0.04 1.79 1.67 2obgA1 LYS 15 HG2 -0.03 -0.15 -0.17 -0.04 1.46 1.07 2obgA1 LYS 15 HG3 -0.01 -0.10 -0.03 -0.04 1.46 1.27 2obgA1 LYS 15 HD2 -0.04 0.01 -0.08 -0.04 1.69 1.54 2obgA1 LYS 15 HD3 -0.04 0.15 -0.11 -0.04 1.68 1.63 2obgA1 LYS 15 HE2 -0.18 -0.10 -0.08 -0.04 2.99 2.60 2obgA1 LYS 15 HE3 -0.11 0.02 -0.09 -0.04 2.99 2.77 2obgA1 GLY 16 H -0.05 0.21 0.03 -0.55 8.43 8.07 2obgA1 GLY 16 HA2 -0.16 0.14 0.41 -0.51 4.01 3.89 2obgA1 GLY 16 HA3 -0.07 0.18 0.48 -0.51 4.01 4.09 2obgA1 TYR 17 H -0.21 0.66 0.05 -0.55 8.29 8.24 2obgA1 TYR 17 HA -0.05 0.02 0.21 -0.75 4.56 3.98 2obgA1 TYR 17 HB2 0.01 -0.00 -0.08 -0.04 3.06 2.94 2obgA1 TYR 17 HB3 -0.05 0.08 -0.11 -0.04 2.98 2.85 2obgA1 TYR 17 HD2 -0.10 0.07 -0.09 -0.04 7.15 6.98 2obgA1 TYR 17 HE2 -0.18 0.11 0.07 -0.04 6.85 6.81 2obgA1 ASN 18 H -0.42 0.17 -0.11 -0.55 8.53 7.61 2obgA1 ASN 18 HA 0.04 0.12 0.57 -0.75 4.76 4.74 2obgA1 ASN 18 HB2 -0.18 0.01 0.05 -0.04 2.88 2.72 2obgA1 ASN 18 HB3 -0.05 0.05 -0.01 -0.04 2.79 2.74 2obgA1 ASN 18 HD21 0.13 0.04 -0.01 -0.04 7.03 7.14 2obgA1 ASN 18 HD22 0.08 -0.00 0.03 -0.04 7.74 7.80 2obgA1 GLY 19 H -0.08 0.12 -0.21 -0.55 8.43 7.72 2obgA1 GLY 19 HA2 -0.01 0.09 0.44 -0.51 4.01 4.02 2obgA1 GLY 19 HA3 -0.03 0.21 0.17 -0.51 4.01 3.85 2obgA1 LEU 20 H 0.00 0.42 -0.16 -0.55 8.37 8.08 2obgA1 LEU 20 HA 0.07 0.06 0.47 -0.75 4.35 4.19 2obgA1 LEU 20 HB2 -0.05 0.02 0.00 -0.04 1.64 1.57 2obgA1 LEU 20 HB3 0.04 0.13 0.01 -0.04 1.64 1.78 2obgA1 LEU 20 HG 0.12 0.01 -0.20 -0.04 1.64 1.53 2obgA1 LEU 20 HD13 0.27 -0.01 -0.04 -0.04 0.93 1.10 2obgA1 LEU 20 HD23 -0.23 -0.01 -0.16 -0.04 0.89 0.46 2obgA1 ALA 21 H 0.07 0.33 -0.39 -0.55 8.40 7.86 2obgA1 ALA 21 HA 0.10 0.04 0.48 -0.75 4.34 4.21 2obgA1 ALA 21 HB3 0.09 0.06 0.14 -0.04 1.41 1.66 2obgA1 GLU 22 H 0.05 0.33 -0.37 -0.55 8.60 8.07 2obgA1 GLU 22 HA 0.06 0.06 0.60 -0.75 4.29 4.25 2obgA1 GLU 22 HB2 0.03 0.19 0.14 -0.04 2.09 2.41 2obgA1 GLU 22 HB3 0.04 -0.04 0.04 -0.04 1.99 1.99 2obgA1 GLU 22 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 2obgA1 GLU 22 HG3 0.03 0.20 0.08 -0.04 2.34 2.61 2obgA1 VAL 23 H 0.09 0.34 -0.21 -0.55 8.24 7.90 2obgA1 VAL 23 HA 0.08 0.06 0.50 -0.75 4.13 4.01 2obgA1 VAL 23 HB 0.15 0.14 0.08 -0.04 2.12 2.45 2obgA1 VAL 23 HG13 -0.24 -0.01 -0.18 -0.04 0.97 0.49 2obgA1 VAL 23 HG23 0.00 0.07 0.09 -0.04 0.95 1.07 2obgA1 GLY 24 H 0.22 0.42 -0.23 -0.55 8.43 8.29 2obgA1 GLY 24 HA2 0.42 0.02 0.43 -0.51 4.01 4.37 2obgA1 GLY 24 HA3 0.18 0.12 0.26 -0.51 4.01 4.06 2obgA1 LYS 25 H 0.11 0.42 -0.24 -0.55 8.42 8.16 2obgA1 LYS 25 HA 0.08 0.03 0.48 -0.75 4.32 4.15 2obgA1 LYS 26 H 0.11 0.44 -0.23 -0.55 8.42 8.19 2obgA1 LYS 26 HA 0.07 0.03 0.50 -0.75 4.32 4.17 2obgA1 PHE 27 H 0.17 0.51 -0.17 -0.55 8.34 8.30 2obgA1 PHE 27 HA -0.62 0.04 0.46 -0.75 4.62 3.75 2obgA1 PHE 27 HB2 -0.22 0.03 0.08 -0.04 3.15 3.01 2obgA1 PHE 27 HB3 0.05 0.11 0.11 -0.04 3.06 3.28 2obgA1 PHE 27 HD2 -0.70 0.09 -0.16 -0.04 7.28 6.47 2obgA1 PHE 27 HE2 -0.01 -0.02 -0.18 -0.04 7.38 7.13 2obgA1 PHE 27 HZ 0.02 -0.04 -0.01 -0.04 7.32 7.24 2obgA1 GLU 28 H 0.12 0.55 -0.23 -0.55 8.60 8.50 2obgA1 GLU 28 HA -0.04 -0.03 0.61 -0.75 4.29 4.07 2obgA1 GLU 28 HB2 0.09 0.10 0.18 -0.04 2.09 2.42 2obgA1 GLU 28 HB3 0.05 0.14 0.16 -0.04 1.99 2.29 2obgA1 GLU 28 HG2 0.01 -0.06 -0.15 -0.04 2.34 2.10 2obgA1 GLU 28 HG3 0.03 -0.02 -0.38 -0.04 2.34 1.92 2obgA1 LYS 29 H 0.01 0.35 -0.26 -0.55 8.42 7.97 2obgA1 LYS 29 HA -0.00 -0.01 0.31 -0.75 4.32 3.87 2obgA1 LYS 29 HB2 0.03 0.16 0.23 -0.04 1.87 2.25 2obgA1 LYS 29 HB3 0.03 0.05 0.05 -0.04 1.79 1.88 2obgA1 LYS 29 HG2 0.03 -0.05 0.03 -0.04 1.46 1.42 2obgA1 LYS 29 HG3 0.01 -0.03 0.13 -0.04 1.46 1.53 2obgA1 ASP 30 H -0.11 0.22 -0.65 -0.55 8.40 7.31 2obgA1 ASP 30 HA -0.04 0.13 0.52 -0.75 4.63 4.48 2obgA1 ASP 30 HB2 -0.01 -0.05 0.18 -0.04 2.71 2.79 2obgA1 ASP 30 HB3 0.01 0.03 -0.10 -0.04 2.70 2.59 2obgA1 THR 31 H -0.16 0.12 0.02 -0.55 8.28 7.71 2obgA1 THR 31 HA -0.14 0.16 0.63 -0.75 4.39 4.28 2obgA1 THR 31 HB -0.40 -0.14 0.06 -0.04 4.32 3.79 2obgA1 THR 31 HG23 -0.19 -0.01 0.10 -0.04 1.22 1.07 2obgA1 GLY 32 H -0.09 0.37 0.24 -0.55 8.43 8.40 2obgA1 GLY 32 HA2 -0.03 0.05 0.34 -0.51 4.01 3.86 2obgA1 GLY 32 HA3 -0.03 0.07 0.56 -0.51 4.01 4.10 2obgA1 ILE 33 H -0.09 0.04 -0.31 -0.55 8.25 7.34 2obgA1 ILE 33 HA 0.03 0.11 0.68 -0.75 4.18 4.24 2obgA1 ILE 33 HB 0.07 -0.02 -0.01 -0.04 1.89 1.89 2obgA1 ILE 33 HG12 -0.04 0.10 -0.20 -0.04 1.49 1.31 2obgA1 ILE 33 HG13 0.06 -0.05 -0.05 -0.04 1.21 1.13 2obgA1 ILE 33 HG23 0.20 -0.00 -0.23 -0.04 0.93 0.87 2obgA1 ILE 33 HD13 0.03 0.01 -0.06 -0.04 0.88 0.82 2obgA1 LYS 34 H 0.03 0.15 0.12 -0.55 8.42 8.17 2obgA1 LYS 34 HA 0.05 0.02 0.49 -0.75 4.32 4.13 2obgA1 LYS 34 HB2 0.02 0.01 0.06 -0.04 1.87 1.92 2obgA1 LYS 34 HB3 0.02 0.01 0.10 -0.04 1.79 1.88 2obgA1 VAL 35 H 0.06 0.15 0.13 -0.55 8.24 8.02 2obgA1 VAL 35 HA -0.05 0.48 1.01 -0.75 4.13 4.82 2obgA1 VAL 35 HB 0.05 -0.09 0.13 -0.04 2.12 2.17 2obgA1 VAL 35 HG13 -0.25 -0.03 -0.23 -0.04 0.97 0.41 2obgA1 VAL 35 HG23 -0.03 0.03 -0.16 -0.04 0.95 0.76 2obgA1 THR 36 H -0.02 0.76 0.26 -0.55 8.28 8.73 2obgA1 THR 36 HA 0.03 0.15 1.06 -0.75 4.39 4.88 2obgA1 THR 36 HB 0.04 -0.01 -0.02 -0.04 4.32 4.29 2obgA1 THR 36 HG23 0.02 0.01 -0.18 -0.04 1.22 1.04 2obgA1 VAL 37 H 0.06 0.21 0.13 -0.55 8.24 8.10 2obgA1 VAL 37 HA 0.10 0.17 0.86 -0.75 4.13 4.51 2obgA1 VAL 37 HB 0.11 -0.01 0.12 -0.04 2.12 2.30 2obgA1 VAL 37 HG13 0.13 -0.00 -0.19 -0.04 0.97 0.87 2obgA1 VAL 37 HG23 0.06 -0.00 -0.25 -0.04 0.95 0.72 2obgA1 GLU 38 H 0.20 0.80 0.42 -0.55 8.60 9.48 2obgA1 GLU 38 HA -0.08 0.15 0.94 -0.75 4.29 4.53 2obgA1 GLU 38 HB2 0.14 0.02 0.07 -0.04 2.09 2.27 2obgA1 GLU 38 HB3 -0.21 -0.05 0.03 -0.04 1.99 1.71 2obgA1 GLU 38 HG2 -0.01 0.02 -0.09 -0.04 2.34 2.22 2obgA1 GLU 38 HG3 0.11 -0.04 -0.41 -0.04 2.34 1.95 2obgA1 HIS 39 H -0.59 0.15 0.02 -0.55 8.41 7.45 2obgA1 HIS 39 HA -0.19 0.34 0.88 -0.75 4.63 4.90 2obgA1 HIS 39 HB2 -0.21 -0.17 0.05 -0.04 3.26 2.90 2obgA1 HIS 39 HB3 -0.29 0.10 -0.13 -0.04 3.20 2.84 2obgA1 HIS 39 HD2 -0.60 0.04 -0.10 -0.04 6.97 6.26 2obgA1 HIS 39 HE1 -0.19 0.00 0.03 -0.04 7.75 7.56 2obgA1 PRO 40 HA -0.35 0.07 0.50 -0.51 4.44 4.15 2obgA1 PRO 40 HB2 -0.53 0.15 -0.05 -0.04 2.28 1.81 2obgA1 PRO 40 HB3 -0.56 0.04 0.07 -0.04 2.02 1.53 2obgA1 PRO 40 HG2 -1.22 -0.05 -0.03 -0.04 2.03 0.68 2obgA1 PRO 40 HG3 -2.33 0.08 -0.02 -0.04 2.03 -0.29 2obgA1 PRO 40 HD2 -0.68 0.13 -0.01 -0.04 3.68 3.08 2obgA1 PRO 40 HD3 -0.91 0.07 -0.22 -0.04 3.65 2.55 2obgA1 ASP 41 H -0.17 0.13 0.17 -0.55 8.40 7.98 2obgA1 ASP 41 HA -0.05 0.02 0.59 -0.75 4.63 4.44 2obgA1 ASP 41 HB2 -0.08 0.03 0.10 -0.04 2.71 2.71 2obgA1 ASP 41 HB3 -0.04 0.01 0.02 -0.04 2.70 2.64 2obgA1 LYS 42 H -0.01 0.12 0.18 -0.55 8.42 8.16 2obgA1 LYS 42 HA -0.03 -0.01 0.36 -0.75 4.32 3.89 2obgA1 LYS 42 HB2 -0.05 0.18 -0.15 -0.04 1.87 1.81 2obgA1 LYS 42 HB3 -0.05 -0.05 0.19 -0.04 1.79 1.84 2obgA1 LYS 42 HG2 -0.02 -0.06 0.00 -0.04 1.46 1.35 2obgA1 LYS 42 HG3 -0.02 0.08 -0.04 -0.04 1.46 1.43 2obgA1 LYS 42 HD2 -0.01 0.05 0.02 -0.04 1.69 1.71 2obgA1 LYS 42 HD3 -0.00 -0.07 0.07 -0.04 1.68 1.64 2obgA1 LYS 42 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 2obgA1 LYS 42 HE3 -0.00 0.05 0.01 -0.04 2.99 3.00 2obgA1 LEU 43 H -0.08 0.17 -0.16 -0.55 8.37 7.76 2obgA1 LEU 43 HA -0.18 0.13 0.20 -0.75 4.35 3.75 2obgA1 LEU 43 HB2 -0.15 0.03 -0.01 -0.04 1.64 1.47 2obgA1 LEU 43 HB3 -0.23 0.24 -0.07 -0.04 1.64 1.54 2obgA1 LEU 43 HG 0.02 -0.19 -0.03 -0.04 1.64 1.39 2obgA1 LEU 43 HD13 0.27 0.04 -0.34 -0.04 0.93 0.87 2obgA1 LEU 43 HD23 0.24 0.02 -0.25 -0.04 0.89 0.86 2obgA1 GLU 44 H -0.55 0.01 -0.21 -0.55 8.60 7.31 2obgA1 GLU 44 HA -0.35 0.13 0.43 -0.75 4.29 3.74 2obgA1 GLU 44 HB2 -1.18 0.05 0.05 -0.04 2.09 0.97 2obgA1 GLU 44 HB3 -2.64 -0.06 0.06 -0.04 1.99 -0.69 2obgA1 GLU 44 HG2 -0.25 0.13 -0.36 -0.04 2.34 1.81 2obgA1 GLU 44 HG3 -0.28 0.02 -0.07 -0.04 2.34 1.97 2obgA1 GLU 45 H -0.13 0.17 -0.34 -0.55 8.60 7.75 2obgA1 GLU 45 HA 0.00 0.16 0.71 -0.75 4.29 4.41 2obgA1 GLU 45 HB2 -0.04 0.11 0.13 -0.04 2.09 2.24 2obgA1 GLU 45 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.95 2obgA1 GLU 45 HG2 -0.02 0.05 -0.01 -0.04 2.34 2.33 2obgA1 GLU 45 HG3 -0.05 -0.13 -0.05 -0.04 2.34 2.07 2obgA1 LYS 46 H -0.01 0.43 0.07 -0.55 8.42 8.36 2obgA1 LYS 46 HA 0.05 0.03 0.41 -0.75 4.32 4.06 2obgA1 LYS 46 HB2 -0.05 0.09 0.08 -0.04 1.87 1.95 2obgA1 LYS 46 HB3 0.26 0.02 0.03 -0.04 1.79 2.06 2obgA1 LYS 46 HG2 -0.15 -0.03 -0.05 -0.04 1.46 1.19 2obgA1 LYS 46 HG3 0.12 -0.02 -0.02 -0.04 1.46 1.51 2obgA1 LYS 46 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 2obgA1 LYS 46 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2obgA1 LYS 46 HE2 -0.13 0.33 -0.05 -0.04 2.99 3.10 2obgA1 LYS 46 HE3 -0.12 -0.09 -0.02 -0.04 2.99 2.71 2obgA1 PHE 47 H 0.28 0.69 -0.09 -0.55 8.34 8.67 2obgA1 PHE 47 HA 0.05 -0.04 0.16 -0.75 4.62 4.03 2obgA1 PHE 47 HB2 0.08 -0.02 0.05 -0.04 3.15 3.21 2obgA1 PHE 47 HB3 -0.29 0.06 0.03 -0.04 3.06 2.82 2obgA1 PHE 47 HD2 -1.02 -0.00 -0.11 -0.04 7.28 6.10 2obgA1 PHE 47 HE2 -0.54 0.04 -0.14 -0.04 7.38 6.69 2obgA1 PHE 47 HZ -0.34 0.13 -0.10 -0.04 7.32 6.97 2obgA1 PRO 48 HA -0.45 0.01 0.51 -0.51 4.44 4.00 2obgA1 PRO 48 HB2 -0.04 0.10 -0.01 -0.04 2.28 2.29 2obgA1 PRO 48 HB3 0.02 -0.02 0.06 -0.04 2.02 2.03 2obgA1 PRO 48 HG2 0.03 0.16 0.02 -0.04 2.03 2.19 2obgA1 PRO 48 HG3 0.20 0.00 0.03 -0.04 2.03 2.22 2obgA1 PRO 48 HD2 0.09 0.06 -0.63 -0.04 3.68 3.15 2obgA1 PRO 48 HD3 0.12 0.06 -0.01 -0.04 3.65 3.78 2obgA1 GLN 49 H -0.06 0.37 -0.26 -0.55 8.47 7.97 2obgA1 GLN 49 HA -0.06 0.06 0.45 -0.75 4.36 4.05 2obgA1 GLN 49 HB2 -0.00 0.14 0.17 -0.04 2.15 2.42 2obgA1 GLN 49 HB3 -0.02 -0.08 0.04 -0.04 2.02 1.93 2obgA1 GLN 49 HG2 -0.01 -0.05 0.03 -0.04 2.40 2.34 2obgA1 GLN 49 HG3 -0.01 0.12 0.08 -0.04 2.39 2.54 2obgA1 GLN 49 HE21 -0.00 -0.10 -0.10 -0.04 6.97 6.72 2obgA1 GLN 49 HE22 0.00 0.01 -0.05 -0.04 7.69 7.62 2obgA1 VAL 50 H -0.16 0.36 -0.23 -0.55 8.24 7.67 2obgA1 VAL 50 HA -0.11 0.17 0.66 -0.75 4.13 4.10 2obgA1 VAL 50 HB -0.12 -0.12 -0.10 -0.04 2.12 1.74 2obgA1 VAL 50 HG13 0.05 -0.00 -0.10 -0.04 0.97 0.88 2obgA1 VAL 50 HG23 -0.14 0.06 -0.15 -0.04 0.95 0.68 2obgA1 ALA 51 H -0.48 0.36 -0.12 -0.55 8.40 7.62 2obgA1 ALA 51 HA -0.48 0.23 0.09 -0.75 4.34 3.43 2obgA1 ALA 51 HB3 -1.04 -0.02 0.05 -0.04 1.41 0.35 2obgA1 ALA 52 H -0.28 0.25 -0.03 -0.55 8.40 7.80 2obgA1 ALA 52 HA -0.17 0.08 0.40 -0.75 4.34 3.90 2obgA1 ALA 52 HB3 -0.14 0.03 -0.01 -0.04 1.41 1.24 2obgA1 THR 53 H -0.15 0.15 -0.48 -0.55 8.28 7.26 2obgA1 THR 53 HA -0.09 0.09 0.57 -0.75 4.39 4.21 2obgA1 THR 53 HB -0.07 -0.04 0.16 -0.04 4.32 4.33 2obgA1 THR 53 HG23 -0.07 -0.01 -0.02 -0.04 1.22 1.08 2obgA1 GLY 54 H -0.13 0.38 -0.71 -0.55 8.43 7.43 2obgA1 GLY 54 HA2 -0.10 0.02 0.30 -0.51 4.01 3.71 2obgA1 GLY 54 HA3 -0.08 -0.08 0.02 -0.51 4.01 3.36 2obgA1 ASP 55 H -0.14 0.37 -0.54 -0.55 8.40 7.55 2obgA1 ASP 55 HA -0.11 0.14 0.87 -0.75 4.63 4.78 2obgA1 ASP 55 HB2 -0.09 0.06 0.11 -0.04 2.71 2.75 2obgA1 ASP 55 HB3 -0.08 -0.31 0.19 -0.04 2.70 2.46 2obgA1 GLY 56 H -0.18 -0.02 0.03 -0.55 8.43 7.71 2obgA1 GLY 56 HA2 -0.72 -0.08 0.23 -0.51 4.01 2.93 2obgA1 GLY 56 HA3 -0.50 0.17 0.38 -0.51 4.01 3.56 2obgA1 PRO 57 HA -0.36 0.07 0.39 -0.51 4.44 4.03 2obgA1 PRO 57 HB2 -0.32 0.18 -0.00 -0.04 2.28 2.10 2obgA1 PRO 57 HB3 -1.05 -0.05 -0.16 -0.04 2.02 0.72 2obgA1 PRO 57 HG2 -0.33 0.02 -0.29 -0.04 2.03 1.39 2obgA1 PRO 57 HG3 -1.03 -0.04 -0.03 -0.04 2.03 0.89 2obgA1 PRO 57 HD2 -0.37 0.15 0.06 -0.04 3.68 3.47 2obgA1 PRO 57 HD3 -1.94 0.04 0.09 -0.04 3.65 1.81 2obgA1 ASP 58 H -0.16 0.28 0.34 -0.55 8.40 8.32 2obgA1 ASP 58 HA -0.11 0.10 0.69 -0.75 4.63 4.55 2obgA1 ASP 58 HB2 -0.11 0.03 0.21 -0.04 2.71 2.79 2obgA1 ASP 58 HB3 -0.09 -0.04 0.07 -0.04 2.70 2.61 2obgA1 ILE 59 H -0.11 0.47 0.27 -0.55 8.25 8.33 2obgA1 ILE 59 HA -0.10 0.28 1.07 -0.75 4.18 4.67 2obgA1 ILE 59 HB -0.08 0.14 0.00 -0.04 1.89 1.91 2obgA1 ILE 59 HG12 0.07 -0.04 -0.16 -0.04 1.49 1.31 2obgA1 ILE 59 HG13 0.10 -0.12 -0.38 -0.04 1.21 0.77 2obgA1 ILE 59 HG23 -0.10 0.01 -0.22 -0.04 0.93 0.58 2obgA1 ILE 59 HD13 -0.55 0.03 -0.24 -0.04 0.88 0.08 2obgA1 ILE 60 H -0.16 0.72 0.28 -0.55 8.25 8.53 2obgA1 ILE 60 HA 0.17 0.16 1.09 -0.75 4.18 4.84 2obgA1 ILE 60 HB -0.48 0.03 -0.11 -0.04 1.89 1.29 2obgA1 ILE 60 HG12 0.27 0.02 -0.33 -0.04 1.49 1.41 2obgA1 ILE 60 HG13 0.23 -0.00 0.01 -0.04 1.21 1.40 2obgA1 ILE 60 HG23 -0.71 -0.00 -0.09 -0.04 0.93 0.09 2obgA1 ILE 60 HD13 -0.42 -0.02 -0.15 -0.04 0.88 0.24 2obgA1 PHE 61 H 0.53 0.82 0.38 -0.55 8.34 9.52 2obgA1 PHE 61 HA 0.28 0.39 1.18 -0.75 4.62 5.71 2obgA1 PHE 61 HB2 0.21 0.01 0.32 -0.04 3.15 3.65 2obgA1 PHE 61 HB3 0.14 -0.09 -0.02 -0.04 3.06 3.04 2obgA1 PHE 61 HD2 0.12 0.03 -0.21 -0.04 7.28 7.19 2obgA1 PHE 61 HE2 0.10 0.01 -0.18 -0.04 7.38 7.27 2obgA1 PHE 61 HZ 0.18 0.01 -0.14 -0.04 7.32 7.32 2obgA1 TRP 62 H 0.20 0.76 0.37 -0.55 7.97 8.75 2obgA1 TRP 62 HA 0.08 -0.01 0.51 -0.75 4.62 4.44 2obgA1 TRP 62 HB2 0.29 0.10 -0.33 -0.04 3.23 3.25 2obgA1 TRP 62 HB3 0.27 0.07 -0.11 -0.04 3.23 3.42 2obgA1 TRP 62 HD1 -0.05 0.23 0.05 -0.04 7.22 7.41 2obgA1 TRP 62 HE1 -0.03 0.02 0.00 -0.04 10.20 10.15 2obgA1 TRP 62 HE3 0.14 0.28 0.13 -0.04 7.59 8.11 2obgA1 TRP 62 HZ2 -0.01 0.04 0.01 -0.04 7.44 7.45 2obgA1 TRP 62 HZ3 0.05 -0.04 0.04 -0.04 7.13 7.15 2obgA1 TRP 62 HH2 0.01 -0.02 0.04 -0.04 7.19 7.19 2obgA1 ALA 63 H -1.18 0.10 0.14 -0.55 8.40 6.92 2obgA1 ALA 63 HA -0.20 0.13 0.50 -0.75 4.34 4.01 2obgA1 ALA 63 HB3 -0.27 0.01 0.08 -0.04 1.41 1.19 2obgA1 HIS 64 H 0.07 0.37 0.28 -0.55 8.41 8.59 2obgA1 HIS 64 HA -0.40 0.07 0.41 -0.75 4.63 3.96 2obgA1 HIS 64 HB2 -0.03 0.20 0.09 -0.04 3.26 3.48 2obgA1 HIS 64 HB3 -0.14 0.16 0.18 -0.04 3.20 3.36 2obgA1 HIS 64 HD2 0.07 0.22 0.05 -0.04 6.97 7.27 2obgA1 HIS 64 HE1 0.08 0.24 0.33 -0.04 7.75 8.35 2obgA1 ASP 65 H -0.29 0.01 -0.37 -0.55 8.40 7.21 2obgA1 ASP 65 HA -0.30 0.18 0.44 -0.75 4.63 4.21 2obgA1 ASP 65 HB2 -0.09 0.07 0.09 -0.04 2.71 2.74 2obgA1 ASP 65 HB3 -0.29 0.05 0.03 -0.04 2.70 2.45 2obgA1 ARG 66 H 0.01 0.24 -0.48 -0.55 8.46 7.67 2obgA1 ARG 66 HA -0.15 0.19 0.78 -0.75 4.34 4.41 2obgA1 ARG 66 HB2 0.26 -0.08 -0.02 -0.04 1.90 2.02 2obgA1 ARG 66 HB3 0.05 0.08 -0.03 -0.04 1.80 1.86 2obgA1 ARG 66 HG2 -0.44 -0.05 -0.01 -0.04 1.67 1.13 2obgA1 ARG 66 HG3 -0.57 0.04 0.03 -0.04 1.67 1.13 2obgA1 ARG 66 HD2 -0.09 0.06 0.03 -0.04 3.22 3.18 2obgA1 ARG 66 HD3 0.03 -0.07 -0.06 -0.04 3.22 3.08 2obgA1 PHE 67 H 0.13 0.14 -0.09 -0.55 8.34 7.97 2obgA1 PHE 67 HA -0.21 0.03 0.24 -0.75 4.62 3.93 2obgA1 PHE 67 HB2 0.04 0.12 0.12 -0.04 3.15 3.38 2obgA1 PHE 67 HB3 0.01 0.07 -0.07 -0.04 3.06 3.03 2obgA1 PHE 67 HD2 0.03 -0.05 -0.18 -0.04 7.28 7.03 2obgA1 PHE 67 HE2 0.16 -0.08 -0.29 -0.04 7.38 7.13 2obgA1 PHE 67 HZ 0.05 0.18 -0.06 -0.04 7.32 7.45 2obgA1 GLY 68 H -0.04 0.22 -0.35 -0.55 8.43 7.71 2obgA1 GLY 68 HA2 -1.00 0.05 0.44 -0.51 4.01 2.99 2obgA1 GLY 68 HA3 -0.11 0.27 0.26 -0.51 4.01 3.92 2obgA1 GLY 69 H -0.20 0.25 -0.21 -0.55 8.43 7.72 2obgA1 GLY 69 HA2 -0.09 0.05 0.43 -0.51 4.01 3.89 2obgA1 GLY 69 HA3 -0.12 0.08 0.28 -0.51 4.01 3.74 2obgA1 TYR 70 H -0.27 0.31 -0.19 -0.55 8.29 7.59 2obgA1 TYR 70 HA -0.04 0.08 0.41 -0.75 4.56 4.26 2obgA1 TYR 70 HB2 -0.18 0.13 0.03 -0.04 3.06 3.00 2obgA1 TYR 70 HB3 -0.01 -0.04 -0.09 -0.04 2.98 2.81 2obgA1 TYR 70 HD2 -0.29 0.00 -0.14 -0.04 7.15 6.68 2obgA1 TYR 70 HE2 -0.00 0.01 -0.08 -0.04 6.85 6.74 2obgA1 ALA 71 H -0.22 0.49 -0.27 -0.55 8.40 7.85 2obgA1 ALA 71 HA -0.08 -0.02 0.45 -0.75 4.34 3.94 2obgA1 ALA 71 HB3 -0.40 0.03 0.06 -0.04 1.41 1.05 2obgA1 GLN 72 H -0.24 0.46 -0.13 -0.55 8.47 8.01 2obgA1 GLN 72 HA -0.00 0.02 0.43 -0.75 4.36 4.05 2obgA1 GLN 72 HB2 0.07 -0.13 0.09 -0.04 2.15 2.14 2obgA1 GLN 72 HB3 -0.06 0.08 0.13 -0.04 2.02 2.13 2obgA1 GLN 72 HG2 -0.09 0.04 -0.50 -0.04 2.40 1.81 2obgA1 GLN 72 HG3 -0.12 0.17 -0.07 -0.04 2.39 2.33 2obgA1 GLN 72 HE21 0.04 0.41 -0.02 -0.04 6.97 7.37 2obgA1 GLN 72 HE22 -0.02 -0.06 -0.37 -0.04 7.69 7.20 2obgA1 SER 73 H -0.07 0.23 -0.47 -0.55 8.46 7.61 2obgA1 SER 73 HA -0.13 0.12 0.56 -0.75 4.49 4.29 2obgA1 SER 73 HB2 -0.04 0.04 0.03 -0.04 3.95 3.94 2obgA1 SER 73 HB3 -0.08 -0.05 0.05 -0.04 3.93 3.81 2obgA1 GLY 74 H -0.08 0.36 -0.59 -0.55 8.43 7.57 2obgA1 GLY 74 HA2 -0.06 0.08 0.32 -0.51 4.01 3.85 2obgA1 GLY 74 HA3 -0.08 0.02 0.39 -0.51 4.01 3.82 2obgA1 LEU 75 H -0.04 0.63 -0.01 -0.55 8.37 8.40 2obgA1 LEU 75 HA -0.10 0.13 0.52 -0.75 4.35 4.15 2obgA1 LEU 75 HB2 0.04 -0.04 -0.02 -0.04 1.64 1.58 2obgA1 LEU 75 HB3 -0.19 -0.09 0.05 -0.04 1.64 1.37 2obgA1 LEU 75 HG -0.06 0.06 -0.12 -0.04 1.64 1.48 2obgA1 LEU 75 HD13 -0.15 -0.03 0.00 -0.04 0.93 0.71 2obgA1 LEU 75 HD23 -0.18 0.01 -0.13 -0.04 0.89 0.55 2obgA1 LEU 76 H -0.04 0.15 -0.28 -0.55 8.37 7.66 2obgA1 LEU 76 HA -0.05 0.23 0.99 -0.75 4.35 4.77 2obgA1 LEU 76 HB2 -0.06 -0.06 -0.02 -0.04 1.64 1.46 2obgA1 LEU 76 HB3 -0.09 0.21 0.04 -0.04 1.64 1.76 2obgA1 LEU 76 HG -0.08 -0.14 -0.38 -0.04 1.64 1.01 2obgA1 LEU 76 HD13 -0.44 0.02 -0.05 -0.04 0.93 0.42 2obgA1 LEU 76 HD23 -0.35 -0.00 -0.23 -0.04 0.89 0.27 2obgA1 ALA 77 H -0.03 0.69 0.09 -0.55 8.40 8.60 2obgA1 ALA 77 HA -0.02 0.04 0.50 -0.75 4.34 4.10 2obgA1 ALA 77 HB3 -0.01 0.01 -0.09 -0.04 1.41 1.29 2obgA1 GLU 78 H -0.00 0.10 0.16 -0.55 8.60 8.31 2obgA1 GLU 78 HA 0.01 0.24 0.80 -0.75 4.29 4.59 2obgA1 GLU 78 HB2 0.01 -0.01 0.14 -0.04 2.09 2.19 2obgA1 GLU 78 HB3 0.00 -0.09 0.17 -0.04 1.99 2.03 2obgA1 GLU 78 HG2 -0.00 0.03 -0.22 -0.04 2.34 2.11 2obgA1 GLU 78 HG3 0.01 0.13 0.15 -0.04 2.34 2.59 2obgA1 ILE 79 H -0.01 0.38 0.21 -0.55 8.25 8.29 2obgA1 ILE 79 HA 0.02 0.06 0.62 -0.75 4.18 4.12 2obgA1 ILE 79 HB -0.13 -0.09 -0.02 -0.04 1.89 1.61 2obgA1 ILE 79 HG12 -0.06 0.01 -0.32 -0.04 1.49 1.08 2obgA1 ILE 79 HG13 -0.09 0.01 -0.21 -0.04 1.21 0.89 2obgA1 ILE 79 HG23 0.00 0.03 -0.15 -0.04 0.93 0.77 2obgA1 ILE 79 HD13 -0.41 -0.02 -0.22 -0.04 0.88 0.19 2obgA1 THR 80 H 0.01 0.08 -0.03 -0.55 8.28 7.79 2obgA1 THR 80 HA -0.05 0.22 0.72 -0.75 4.39 4.53 2obgA1 THR 80 HB -0.02 -0.04 0.11 -0.04 4.32 4.33 2obgA1 THR 80 HG23 -0.02 0.03 -0.16 -0.04 1.22 1.03 2obgA1 PRO 81 HA 0.00 0.05 0.61 -0.51 4.44 4.59 2obgA1 PRO 81 HB2 0.24 0.02 -0.02 -0.04 2.28 2.47 2obgA1 PRO 81 HB3 0.16 0.01 0.05 -0.04 2.02 2.20 2obgA1 PRO 81 HG2 -0.39 0.06 -0.02 -0.04 2.03 1.64 2obgA1 PRO 81 HG3 -0.12 0.06 -0.03 -0.04 2.03 1.90 2obgA1 PRO 81 HD2 -0.16 0.19 -0.04 -0.04 3.68 3.64 2obgA1 PRO 81 HD3 -0.13 0.03 -0.18 -0.04 3.65 3.34 2obgA1 ASP 82 H 0.05 0.08 0.17 -0.55 8.40 8.16 2obgA1 ASP 82 HA -0.00 0.16 0.47 -0.75 4.63 4.51 2obgA1 ASP 82 HB2 0.10 0.04 0.18 -0.04 2.71 3.00 2obgA1 ASP 82 HB3 0.06 -0.26 0.07 -0.04 2.70 2.53 2obgA1 LYS 83 H -0.02 0.19 0.19 -0.55 8.42 8.22 2obgA1 LYS 83 HA -0.10 0.16 0.57 -0.75 4.32 4.20 2obgA1 LYS 83 HB2 -0.05 0.09 0.14 -0.04 1.87 2.00 2obgA1 LYS 83 HB3 -0.02 -0.05 0.17 -0.04 1.79 1.84 2obgA1 ALA 84 H 0.02 0.06 -0.07 -0.55 8.40 7.86 2obgA1 ALA 84 HA 0.01 0.14 0.44 -0.75 4.34 4.17 2obgA1 ALA 84 HB3 0.04 0.02 0.05 -0.04 1.41 1.47 2obgA1 PHE 85 H 0.17 -0.01 -0.32 -0.55 8.34 7.64 2obgA1 PHE 85 HA 0.07 0.14 0.58 -0.75 4.62 4.65 2obgA1 PHE 85 HB2 0.07 -0.03 0.09 -0.04 3.15 3.24 2obgA1 PHE 85 HB3 0.07 -0.00 0.09 -0.04 3.06 3.17 2obgA1 PHE 85 HD2 0.20 0.01 -0.11 -0.04 7.28 7.34 2obgA1 PHE 85 HE2 0.42 0.16 0.03 -0.04 7.38 7.95 2obgA1 PHE 85 HZ 0.15 0.02 -0.00 -0.04 7.32 7.43 2obgA1 GLN 86 H 0.04 0.51 -0.17 -0.55 8.47 8.30 2obgA1 GLN 86 HA 0.17 0.02 0.43 -0.75 4.36 4.22 2obgA1 GLN 86 HB2 -0.23 0.12 0.14 -0.04 2.15 2.13 2obgA1 GLN 86 HB3 -0.59 -0.02 -0.01 -0.04 2.02 1.37 2obgA1 GLN 86 HG2 -1.67 -0.05 -0.01 -0.04 2.40 0.63 2obgA1 GLN 86 HG3 -0.37 0.17 -0.05 -0.04 2.39 2.10 2obgA1 GLN 86 HE21 -0.36 -0.02 -0.04 -0.04 6.97 6.51 2obgA1 GLN 86 HE22 -0.70 -0.02 -0.05 -0.04 7.69 6.88 2obgA1 ASP 87 H -0.03 0.29 -0.39 -0.55 8.40 7.72 2obgA1 ASP 87 HA 0.01 0.06 0.39 -0.75 4.63 4.34 2obgA1 ASP 87 HB2 -0.02 0.19 0.10 -0.04 2.71 2.94 2obgA1 ASP 87 HB3 -0.02 -0.05 -0.00 -0.04 2.70 2.58 2obgA1 LYS 88 H -0.13 0.35 -0.45 -0.55 8.42 7.63 2obgA1 LYS 88 HA -0.12 -0.03 0.49 -0.75 4.32 3.91 2obgA1 LYS 88 HB2 -0.47 0.20 0.11 -0.04 1.87 1.68 2obgA1 LYS 88 HB3 -0.19 -0.16 0.13 -0.04 1.79 1.52 2obgA1 LEU 89 H 0.02 0.49 -0.40 -0.55 8.37 7.94 2obgA1 LEU 89 HA -0.21 0.16 0.94 -0.75 4.35 4.49 2obgA1 LEU 89 HB2 0.20 0.10 0.03 -0.04 1.64 1.93 2obgA1 LEU 89 HB3 -0.30 -0.04 -0.06 -0.04 1.64 1.21 2obgA1 LEU 89 HG -0.15 -0.09 -0.42 -0.04 1.64 0.94 2obgA1 LEU 89 HD13 -0.24 -0.00 -0.27 -0.04 0.93 0.38 2obgA1 LEU 89 HD23 -0.34 0.00 -0.06 -0.04 0.89 0.45 2obgA1 TYR 90 H -0.11 0.34 0.24 -0.55 8.29 8.21 2obgA1 TYR 90 HA 0.06 0.17 0.52 -0.75 4.56 4.56 2obgA1 TYR 90 HB2 -0.30 -0.07 0.15 -0.04 3.06 2.80 2obgA1 TYR 90 HB3 0.12 -0.04 0.04 -0.04 2.98 3.05 2obgA1 TYR 90 HD2 0.05 0.01 0.06 -0.04 7.15 7.23 2obgA1 TYR 90 HE2 0.05 0.02 -0.10 -0.04 6.85 6.78 2obgA1 PRO 91 HA 0.36 0.11 0.30 -0.51 4.44 4.70 2obgA1 PRO 91 HB2 0.22 0.02 0.03 -0.04 2.28 2.51 2obgA1 PRO 91 HB3 0.17 0.03 0.09 -0.04 2.02 2.27 2obgA1 PRO 91 HG2 0.17 0.04 0.10 -0.04 2.03 2.29 2obgA1 PRO 91 HG3 0.14 0.10 0.12 -0.04 2.03 2.35 2obgA1 PRO 91 HD2 0.35 0.06 0.21 -0.04 3.68 4.25 2obgA1 PRO 91 HD3 0.15 0.26 0.30 -0.04 3.65 4.32 2obgA1 PHE 92 H 0.38 0.13 -0.32 -0.55 8.34 7.98 2obgA1 PHE 92 HA 0.09 0.11 0.48 -0.75 4.62 4.54 2obgA1 PHE 92 HB2 0.03 0.04 0.05 -0.04 3.15 3.23 2obgA1 PHE 92 HB3 0.06 0.06 0.04 -0.04 3.06 3.18 2obgA1 PHE 92 HD2 0.03 -0.05 -0.16 -0.04 7.28 7.07 2obgA1 PHE 92 HE2 -0.13 -0.02 -0.16 -0.04 7.38 7.03 2obgA1 PHE 92 HZ -0.12 -0.02 -0.19 -0.04 7.32 6.96 2obgA1 THR 93 H -0.62 0.45 -0.21 -0.55 8.28 7.35 2obgA1 THR 93 HA -0.48 0.03 0.38 -0.75 4.39 3.57 2obgA1 THR 93 HB -0.50 -0.08 -0.03 -0.04 4.32 3.67 2obgA1 THR 93 HG23 -0.69 -0.03 -0.07 -0.04 1.22 0.39 2obgA1 TRP 94 H 0.00 0.34 -0.39 -0.55 7.97 7.38 2obgA1 TRP 94 HA -0.02 0.06 0.35 -0.75 4.62 4.25 2obgA1 TRP 94 HB2 0.01 0.19 0.05 -0.04 3.23 3.44 2obgA1 TRP 94 HB3 0.01 -0.01 -0.02 -0.04 3.23 3.17 2obgA1 TRP 94 HD1 -0.02 0.03 -0.15 -0.04 7.22 7.04 2obgA1 TRP 94 HE1 -0.06 0.34 0.05 -0.04 10.20 10.49 2obgA1 TRP 94 HE3 -0.02 -0.01 0.03 -0.04 7.59 7.55 2obgA1 TRP 94 HZ2 0.10 0.03 -0.07 -0.04 7.44 7.46 2obgA1 TRP 94 HZ3 -0.18 0.06 0.03 -0.04 7.13 7.00 2obgA1 TRP 94 HH2 0.29 -0.05 -0.04 -0.04 7.19 7.35 2obgA1 ASP 95 H 0.13 0.27 -0.40 -0.55 8.40 7.85 2obgA1 ASP 95 HA 0.17 0.05 0.42 -0.75 4.63 4.52 2obgA1 ASP 95 HB2 0.03 0.20 0.09 -0.04 2.71 3.00 2obgA1 ASP 95 HB3 -0.16 -0.05 -0.01 -0.04 2.70 2.44 2obgA1 ALA 96 H -0.07 0.29 -0.32 -0.55 8.40 7.75 2obgA1 ALA 96 HA -0.06 0.06 0.34 -0.75 4.34 3.92 2obgA1 ALA 96 HB3 -0.50 0.01 0.07 -0.04 1.41 0.96 2obgA1 VAL 97 H 0.04 0.27 -0.44 -0.55 8.24 7.56 2obgA1 VAL 97 HA 0.17 0.11 0.63 -0.75 4.13 4.29 2obgA1 VAL 97 HB 0.14 -0.13 0.14 -0.04 2.12 2.22 2obgA1 VAL 97 HG13 -0.02 -0.04 -0.34 -0.04 0.97 0.53 2obgA1 VAL 97 HG23 0.09 0.06 0.02 -0.04 0.95 1.07 2obgA1 ARG 98 H 0.16 0.35 -0.52 -0.55 8.46 7.90 2obgA1 ARG 98 HA 0.17 0.26 0.89 -0.75 4.34 4.91 2obgA1 ARG 98 HB2 0.18 0.11 0.00 -0.04 1.90 2.14 2obgA1 ARG 98 HB3 0.17 0.02 0.11 -0.04 1.80 2.06 2obgA1 ARG 98 HG2 0.09 -0.14 -0.29 -0.04 1.67 1.29 2obgA1 ARG 98 HG3 0.10 0.04 -0.44 -0.04 1.67 1.32 2obgA1 ARG 98 HD2 0.09 0.01 0.05 -0.04 3.22 3.33 2obgA1 ARG 98 HD3 0.04 0.06 -0.08 -0.04 3.22 3.20 2obgA1 TYR 99 H 0.20 0.93 0.26 -0.55 8.29 9.13 2obgA1 TYR 99 HA 0.10 0.05 0.79 -0.75 4.56 4.74 2obgA1 TYR 99 HB2 0.10 0.02 -0.24 -0.04 3.06 2.89 2obgA1 TYR 99 HB3 0.06 0.05 -0.03 -0.04 2.98 3.02 2obgA1 TYR 99 HD2 0.06 0.09 -0.12 -0.04 7.15 7.15 2obgA1 TYR 99 HE2 0.01 0.00 -0.08 -0.04 6.85 6.75 2obgA1 ASN 100 H -0.29 0.10 0.14 -0.55 8.53 7.93 2obgA1 ASN 100 HA -0.06 0.01 0.36 -0.75 4.76 4.31 2obgA1 ASN 100 HB2 0.12 0.03 -0.14 -0.04 2.88 2.85 2obgA1 ASN 100 HB3 0.04 0.06 0.33 -0.04 2.79 3.19 2obgA1 ASN 100 HD21 0.04 0.05 0.10 -0.04 7.03 7.17 2obgA1 ASN 100 HD22 0.03 0.03 0.11 -0.04 7.74 7.87 2obgA1 GLY 101 H -0.01 0.12 -0.21 -0.55 8.43 7.79 2obgA1 GLY 101 HA2 -0.00 0.05 0.27 -0.51 4.01 3.82 2obgA1 GLY 101 HA3 -0.00 0.07 0.39 -0.51 4.01 3.95 2obgA1 LYS 102 H 0.06 0.36 -0.78 -0.55 8.42 7.51 2obgA1 LYS 102 HA 0.03 0.10 0.81 -0.75 4.32 4.51 2obgA1 LYS 102 HB2 0.07 0.16 0.09 -0.04 1.87 2.15 2obgA1 LYS 102 HB3 0.04 0.02 -0.02 -0.04 1.79 1.80 2obgA1 LEU 103 H 0.03 0.17 0.20 -0.55 8.37 8.23 2obgA1 LEU 103 HA 0.13 0.24 0.85 -0.75 4.35 4.81 2obgA1 LEU 103 HB2 -0.01 0.04 0.23 -0.04 1.64 1.87 2obgA1 LEU 103 HB3 0.03 -0.07 0.04 -0.04 1.64 1.60 2obgA1 LEU 103 HG 0.34 0.02 0.04 -0.04 1.64 2.00 2obgA1 LEU 103 HD13 0.18 0.02 -0.10 -0.04 0.93 0.98 2obgA1 LEU 103 HD23 -0.29 -0.02 -0.00 -0.04 0.89 0.54 2obgA1 ILE 104 H 0.13 0.62 0.35 -0.55 8.25 8.81 2obgA1 ILE 104 HA 0.04 0.25 0.98 -0.75 4.18 4.70 2obgA1 ILE 104 HB 0.03 -0.09 0.07 -0.04 1.89 1.86 2obgA1 ILE 104 HG12 0.16 -0.06 -0.10 -0.04 1.49 1.44 2obgA1 ILE 104 HG13 0.17 0.19 0.05 -0.04 1.21 1.58 2obgA1 ILE 104 HG23 0.05 0.02 -0.27 -0.04 0.93 0.69 2obgA1 ILE 104 HD13 0.21 -0.03 -0.27 -0.04 0.88 0.75 2obgA1 ALA 105 H 0.08 0.25 0.12 -0.55 8.40 8.30 2obgA1 ALA 105 HA 0.12 0.10 0.47 -0.75 4.34 4.27 2obgA1 ALA 105 HB3 0.33 0.01 -0.21 -0.04 1.41 1.50 2obgA1 TYR 106 H 0.27 0.67 0.22 -0.55 8.29 8.90 2obgA1 TYR 106 HA 0.01 0.22 0.88 -0.75 4.56 4.91 2obgA1 TYR 106 HB2 0.03 -0.01 0.17 -0.04 3.06 3.21 2obgA1 TYR 106 HB3 0.08 0.08 -0.07 -0.04 2.98 3.03 2obgA1 TYR 106 HD2 0.29 0.09 -0.02 -0.04 7.15 7.47 2obgA1 TYR 106 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.72 2obgA1 PRO 107 HA -0.15 0.04 0.47 -0.51 4.44 4.29 2obgA1 PRO 107 HB2 -0.45 -0.03 -0.06 -0.04 2.28 1.69 2obgA1 PRO 107 HB3 -0.36 0.02 -0.05 -0.04 2.02 1.58 2obgA1 PRO 107 HG2 -1.34 -0.00 -0.22 -0.04 2.03 0.43 2obgA1 PRO 107 HG3 -0.51 0.15 -0.12 -0.04 2.03 1.51 2obgA1 PRO 107 HD2 -0.95 0.08 0.15 -0.04 3.68 2.91 2obgA1 PRO 107 HD3 -0.58 0.34 0.21 -0.04 3.65 3.58 2obgA1 ILE 108 H -0.04 0.65 0.36 -0.55 8.25 8.68 2obgA1 ILE 108 HA 0.05 0.15 0.90 -0.75 4.18 4.53 2obgA1 ILE 108 HB 0.12 0.00 0.06 -0.04 1.89 2.03 2obgA1 ILE 108 HG12 0.10 0.07 -0.06 -0.04 1.49 1.56 2obgA1 ILE 108 HG13 0.42 -0.07 -0.22 -0.04 1.21 1.30 2obgA1 ILE 108 HG23 0.15 -0.02 -0.14 -0.04 0.93 0.89 2obgA1 ILE 108 HD13 0.17 0.02 -0.24 -0.04 0.88 0.79 2obgA1 ALA 109 H 0.00 0.32 0.35 -0.55 8.40 8.52 2obgA1 ALA 109 HA 0.02 0.12 1.08 -0.75 4.34 4.81 2obgA1 ALA 109 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 2obgA1 VAL 110 H 0.02 0.98 0.28 -0.55 8.24 8.97 2obgA1 VAL 110 HA 0.02 0.19 0.96 -0.75 4.13 4.55 2obgA1 VAL 110 HB 0.05 -0.03 -0.16 -0.04 2.12 1.95 2obgA1 VAL 110 HG13 0.19 0.01 -0.20 -0.04 0.97 0.93 2obgA1 VAL 110 HG23 -0.05 -0.02 -0.43 -0.04 0.95 0.40 2obgA1 GLU 111 H 0.09 0.64 0.38 -0.55 8.60 9.16 2obgA1 GLU 111 HA 0.04 0.12 0.91 -0.75 4.29 4.61 2obgA1 GLU 111 HB2 0.05 0.01 -0.15 -0.04 2.09 1.97 2obgA1 GLU 111 HB3 0.14 -0.08 0.09 -0.04 1.99 2.09 2obgA1 GLU 111 HG2 0.22 0.01 -0.05 -0.04 2.34 2.49 2obgA1 GLU 111 HG3 -0.00 0.03 0.14 -0.04 2.34 2.47 2obgA1 ALA 112 H 0.03 0.28 0.24 -0.55 8.40 8.40 2obgA1 ALA 112 HA 0.17 0.13 0.57 -0.75 4.34 4.46 2obgA1 ALA 112 HB3 0.06 0.06 -0.10 -0.04 1.41 1.39 2obgA1 LEU 113 H 0.03 0.14 0.09 -0.55 8.37 8.09 2obgA1 LEU 113 HA -0.09 0.01 0.38 -0.75 4.35 3.90 2obgA1 LEU 113 HB2 -0.04 0.03 0.02 -0.04 1.64 1.61 2obgA1 LEU 113 HB3 0.00 0.05 -0.04 -0.04 1.64 1.62 2obgA1 LEU 113 HG -0.02 -0.04 -0.00 -0.04 1.64 1.53 2obgA1 LEU 113 HD13 -0.21 0.01 -0.03 -0.04 0.93 0.66 2obgA1 LEU 113 HD23 0.11 -0.02 -0.22 -0.04 0.89 0.71 2obgA1 SER 114 H -0.02 0.55 0.35 -0.55 8.46 8.79 2obgA1 SER 114 HA -0.01 0.13 0.59 -0.75 4.49 4.45 2obgA1 SER 114 HB2 0.11 -0.07 -0.06 -0.04 3.95 3.90 2obgA1 SER 114 HB3 0.05 0.21 0.07 -0.04 3.93 4.21 2obgA1 LEU 115 H -0.03 0.45 0.05 -0.55 8.37 8.29 2obgA1 LEU 115 HA -0.09 0.12 0.82 -0.75 4.35 4.45 2obgA1 LEU 115 HB2 -0.11 0.07 -0.18 -0.04 1.64 1.37 2obgA1 LEU 115 HB3 -0.05 -0.06 -0.09 -0.04 1.64 1.41 2obgA1 LEU 115 HG -0.27 -0.07 -0.04 -0.04 1.64 1.23 2obgA1 LEU 115 HD13 -0.19 0.03 -0.16 -0.04 0.93 0.57 2obgA1 LEU 115 HD23 -0.15 0.00 -0.07 -0.04 0.89 0.63 2obgA1 ILE 116 H -0.10 0.70 0.37 -0.55 8.25 8.67 2obgA1 ILE 116 HA 0.02 0.27 1.06 -0.75 4.18 4.78 2obgA1 ILE 116 HB -0.46 -0.09 0.08 -0.04 1.89 1.38 2obgA1 ILE 116 HG12 0.03 0.02 -0.14 -0.04 1.49 1.36 2obgA1 ILE 116 HG13 -0.03 0.03 -0.27 -0.04 1.21 0.89 2obgA1 ILE 116 HG23 -0.31 0.02 -0.12 -0.04 0.93 0.48 2obgA1 ILE 116 HD13 -0.04 -0.03 -0.23 -0.04 0.88 0.54 2obgA1 TYR 117 H 0.05 0.48 0.24 -0.55 8.29 8.51 2obgA1 TYR 117 HA 0.25 0.31 1.14 -0.75 4.56 5.50 2obgA1 TYR 117 HB2 0.06 0.14 0.04 -0.04 3.06 3.25 2obgA1 TYR 117 HB3 0.00 -0.07 -0.18 -0.04 2.98 2.70 2obgA1 TYR 117 HD2 -0.00 0.17 -0.30 -0.04 7.15 6.98 2obgA1 TYR 117 HE2 -0.04 0.03 -0.21 -0.04 6.85 6.59 2obgA1 ASN 118 H 0.30 0.77 0.32 -0.55 8.53 9.37 2obgA1 ASN 118 HA -0.01 0.11 0.78 -0.75 4.76 4.88 2obgA1 ASN 118 HB2 -0.33 0.12 0.10 -0.04 2.88 2.73 2obgA1 ASN 118 HB3 -0.02 -0.01 0.25 -0.04 2.79 2.97 2obgA1 ASN 118 HD21 -0.18 0.01 0.01 -0.04 7.03 6.83 2obgA1 ASN 118 HD22 -0.44 0.13 0.01 -0.04 7.74 7.41 2obgA1 LYS 119 H -0.11 0.82 0.37 -0.55 8.42 8.95 2obgA1 LYS 119 HA 0.12 0.17 0.06 -0.75 4.32 3.92 2obgA1 LYS 119 HB2 -0.09 0.07 -0.01 -0.04 1.87 1.79 2obgA1 LYS 119 HB3 -0.02 -0.03 -0.04 -0.04 1.79 1.66 2obgA1 LYS 119 HG2 -0.02 0.06 -0.08 -0.04 1.46 1.38 2obgA1 LYS 119 HG3 -0.46 -0.06 -0.17 -0.04 1.46 0.73 2obgA1 LYS 119 HD2 -0.22 -0.05 -0.15 -0.04 1.69 1.23 2obgA1 LYS 119 HD3 -0.20 0.02 -0.28 -0.04 1.68 1.18 2obgA1 LYS 119 HE2 -0.07 -0.04 -0.04 -0.04 2.99 2.80 2obgA1 LYS 119 HE3 -0.05 -0.01 -0.06 -0.04 2.99 2.82 2obgA1 ASP 120 H -0.03 0.11 -0.12 -0.55 8.40 7.81 2obgA1 ASP 120 HA -0.01 0.09 0.57 -0.75 4.63 4.52 2obgA1 ASP 120 HB2 -0.04 -0.05 0.10 -0.04 2.71 2.67 2obgA1 ASP 120 HB3 -0.03 0.07 -0.04 -0.04 2.70 2.65 2obgA1 LEU 121 H -0.01 0.05 -0.16 -0.55 8.37 7.70 2obgA1 LEU 121 HA -0.00 0.06 0.38 -0.75 4.35 4.04 2obgA1 LEU 121 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.67 2obgA1 LEU 121 HB3 0.02 -0.01 -0.13 -0.04 1.64 1.49 2obgA1 LEU 121 HG -0.01 -0.02 -0.12 -0.04 1.64 1.45 2obgA1 LEU 121 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 2obgA1 LEU 121 HD23 -0.07 0.03 -0.09 -0.04 0.89 0.72 2obgA1 LEU 122 H 0.07 0.32 -0.47 -0.55 8.37 7.74 2obgA1 LEU 122 HA 0.03 0.10 0.68 -0.75 4.35 4.41 2obgA1 LEU 122 HB2 0.06 -0.03 -0.35 -0.04 1.64 1.28 2obgA1 LEU 122 HB3 0.16 0.05 0.04 -0.04 1.64 1.85 2obgA1 LEU 122 HG -0.02 -0.05 -0.41 -0.04 1.64 1.12 2obgA1 LEU 122 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 2obgA1 LEU 122 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.76 2obgA1 PRO 123 HA 0.14 0.04 0.43 -0.51 4.44 4.54 2obgA1 PRO 123 HB2 0.02 -0.05 -0.05 -0.04 2.28 2.16 2obgA1 PRO 123 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 2obgA1 PRO 123 HG2 0.00 -0.06 0.04 -0.04 2.03 1.97 2obgA1 PRO 123 HG3 0.01 0.03 0.04 -0.04 2.03 2.06 2obgA1 PRO 123 HD2 0.02 0.11 0.03 -0.04 3.68 3.80 2obgA1 PRO 123 HD3 0.03 0.32 -0.16 -0.04 3.65 3.80 2obgA1 ASN 124 H -0.02 0.11 -0.30 -0.55 8.53 7.78 2obgA1 ASN 124 HA -0.12 0.23 0.84 -0.75 4.76 4.96 2obgA1 ASN 124 HB2 -0.05 -0.05 0.09 -0.04 2.88 2.84 2obgA1 ASN 124 HB3 -0.07 0.00 -0.01 -0.04 2.79 2.67 2obgA1 ASN 124 HD21 -0.02 -0.00 -0.10 -0.04 7.03 6.87 2obgA1 ASN 124 HD22 -0.02 -0.00 -0.06 -0.04 7.74 7.62 2obgA1 PRO 125 HA -0.17 0.08 0.36 -0.51 4.44 4.21 2obgA1 PRO 125 HB2 -0.37 0.07 -0.14 -0.04 2.28 1.79 2obgA1 PRO 125 HB3 -0.50 0.03 -0.05 -0.04 2.02 1.47 2obgA1 PRO 125 HG2 -0.53 -0.01 -0.05 -0.04 2.03 1.40 2obgA1 PRO 125 HG3 -1.82 -0.01 -0.09 -0.04 2.03 0.07 2obgA1 PRO 125 HD2 -0.36 0.06 0.10 -0.04 3.68 3.44 2obgA1 PRO 125 HD3 -0.61 0.31 -0.24 -0.04 3.65 3.06 2obgA1 PRO 126 HA -0.10 0.00 0.33 -0.51 4.44 4.15 2obgA1 PRO 126 HB2 -0.12 0.05 -0.04 -0.04 2.28 2.13 2obgA1 PRO 126 HB3 -0.08 -0.00 0.05 -0.04 2.02 1.95 2obgA1 PRO 126 HG2 -0.19 0.03 -0.03 -0.04 2.03 1.80 2obgA1 PRO 126 HG3 -0.10 0.00 -0.03 -0.04 2.03 1.86 2obgA1 PRO 126 HD2 -0.13 0.11 0.11 -0.04 3.68 3.73 2obgA1 PRO 126 HD3 -0.09 0.17 0.13 -0.04 3.65 3.81 2obgA1 LYS 127 H -0.09 0.05 0.17 -0.55 8.42 8.00 2obgA1 LYS 127 HA -0.13 0.26 0.58 -0.75 4.32 4.29 2obgA1 LYS 127 HB2 -0.07 -0.07 0.09 -0.04 1.87 1.78 2obgA1 LYS 127 HB3 -0.07 -0.02 0.03 -0.04 1.79 1.69 2obgA1 LYS 127 HG2 -0.09 0.08 -0.04 -0.04 1.46 1.37 2obgA1 LYS 127 HG3 -0.07 -0.03 -0.01 -0.04 1.46 1.32 2obgA1 LYS 127 HD2 -0.08 -0.04 0.00 -0.04 1.69 1.54 2obgA1 LYS 127 HD3 -0.11 0.12 -0.09 -0.04 1.68 1.57 2obgA1 LYS 127 HE2 -0.10 0.08 -0.06 -0.04 2.99 2.88 2obgA1 LYS 127 HE3 -0.07 -0.05 -0.03 -0.04 2.99 2.81 2obgA1 THR 128 H -0.08 0.07 0.04 -0.55 8.28 7.76 2obgA1 THR 128 HA -0.02 0.23 0.98 -0.75 4.39 4.82 2obgA1 THR 128 HB 0.02 -0.04 0.05 -0.04 4.32 4.31 2obgA1 THR 128 HG23 -0.03 0.03 -0.16 -0.04 1.22 1.03 2obgA1 TRP 129 H 0.23 0.91 0.22 -0.55 7.97 8.79 2obgA1 TRP 129 HA 0.01 0.11 0.46 -0.75 4.62 4.45 2obgA1 TRP 129 HB2 -0.15 0.00 0.17 -0.04 3.23 3.21 2obgA1 TRP 129 HB3 -0.33 -0.02 -0.03 -0.04 3.23 2.81 2obgA1 TRP 129 HD1 -0.03 0.17 -0.59 -0.04 7.22 6.72 2obgA1 TRP 129 HE1 -0.10 0.07 -0.14 -0.04 10.20 9.99 2obgA1 TRP 129 HE3 0.23 -0.04 -0.02 -0.04 7.59 7.72 2obgA1 TRP 129 HZ2 -0.18 -0.01 -0.10 -0.04 7.44 7.11 2obgA1 TRP 129 HZ3 0.18 -0.01 -0.10 -0.04 7.13 7.17 2obgA1 TRP 129 HH2 -0.29 -0.01 -0.11 -0.04 7.19 6.74 2obgA1 GLU 130 H 0.11 0.06 -0.19 -0.55 8.60 8.02 2obgA1 GLU 130 HA 0.36 0.13 0.35 -0.75 4.29 4.37 2obgA1 GLU 130 HB2 0.05 -0.04 0.01 -0.04 2.09 2.07 2obgA1 GLU 130 HB3 0.10 0.07 0.01 -0.04 1.99 2.12 2obgA1 GLU 130 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 2obgA1 GLU 130 HG3 0.06 0.06 0.02 -0.04 2.34 2.44 2obgA1 GLU 131 H 0.07 0.20 -0.46 -0.55 8.60 7.86 2obgA1 GLU 131 HA 0.04 0.08 0.49 -0.75 4.29 4.14 2obgA1 GLU 131 HB2 -0.02 0.20 0.09 -0.04 2.09 2.33 2obgA1 GLU 131 HB3 -0.02 0.04 -0.04 -0.04 1.99 1.93 2obgA1 GLU 131 HG2 -0.01 0.06 0.03 -0.04 2.34 2.38 2obgA1 GLU 131 HG3 0.00 -0.06 -0.01 -0.04 2.34 2.23 2obgA1 ILE 132 H 0.13 0.37 -0.31 -0.55 8.25 7.89 2obgA1 ILE 132 HA 0.00 0.01 0.17 -0.75 4.18 3.61 2obgA1 ILE 132 HB 0.24 0.15 0.11 -0.04 1.89 2.35 2obgA1 ILE 132 HG12 -0.08 -0.01 -0.04 -0.04 1.49 1.32 2obgA1 ILE 132 HG13 -0.01 0.02 0.09 -0.04 1.21 1.27 2obgA1 ILE 132 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.84 2obgA1 ILE 132 HD13 -0.28 0.00 -0.06 -0.04 0.88 0.50 2obgA1 PRO 133 HA -0.83 0.07 0.47 -0.51 4.44 3.63 2obgA1 PRO 133 HB2 -0.07 -0.01 0.07 -0.04 2.28 2.23 2obgA1 PRO 133 HB3 -0.27 0.06 0.07 -0.04 2.02 1.84 2obgA1 PRO 133 HG2 0.09 0.06 0.05 -0.04 2.03 2.19 2obgA1 PRO 133 HG3 -0.08 0.03 0.05 -0.04 2.03 1.99 2obgA1 PRO 133 HD2 0.16 0.21 -0.36 -0.04 3.68 3.65 2obgA1 PRO 133 HD3 0.26 0.18 0.10 -0.04 3.65 4.15 2obgA1 ALA 134 H -0.03 0.23 -0.15 -0.55 8.40 7.90 2obgA1 ALA 134 HA -0.01 0.04 0.42 -0.75 4.34 4.04 2obgA1 ALA 134 HB3 0.01 0.03 0.09 -0.04 1.41 1.49 2obgA1 LEU 135 H -0.02 0.43 -0.13 -0.55 8.37 8.10 2obgA1 LEU 135 HA -0.00 0.03 0.47 -0.75 4.35 4.09 2obgA1 LEU 135 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.62 2obgA1 LEU 135 HB3 -0.01 0.05 0.11 -0.04 1.64 1.75 2obgA1 LEU 135 HG 0.00 -0.03 -0.22 -0.04 1.64 1.36 2obgA1 LEU 135 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 2obgA1 LEU 135 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2obgA1 ASP 136 H -0.05 0.75 -0.02 -0.55 8.40 8.54 2obgA1 ASP 136 HA 0.04 -0.09 0.55 -0.75 4.63 4.38 2obgA1 ASP 136 HB2 0.00 -0.02 0.21 -0.04 2.71 2.86 2obgA1 ASP 136 HB3 -0.02 0.16 0.27 -0.04 2.70 3.06 2obgA1 LYS 137 H 0.03 0.55 0.04 -0.55 8.42 8.48 2obgA1 LYS 137 HA 0.09 0.03 0.45 -0.75 4.32 4.13 2obgA1 LYS 137 HB2 0.13 0.03 0.16 -0.04 1.87 2.15 2obgA1 LYS 137 HB3 0.05 0.10 0.14 -0.04 1.79 2.03 2obgA1 LYS 137 HG2 0.05 -0.03 0.08 -0.04 1.46 1.51 2obgA1 LYS 137 HG3 0.07 -0.00 0.06 -0.04 1.46 1.55 2obgA1 LYS 137 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 2obgA1 LYS 137 HD3 0.03 0.03 -0.07 -0.04 1.68 1.63 2obgA1 LYS 137 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 2obgA1 LYS 137 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.94 2obgA1 GLU 138 H 0.02 0.39 -0.29 -0.55 8.60 8.18 2obgA1 GLU 138 HA 0.02 0.06 0.67 -0.75 4.29 4.28 2obgA1 GLU 138 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 2obgA1 GLU 138 HB3 0.01 -0.03 0.09 -0.04 1.99 2.02 2obgA1 GLU 138 HG2 0.01 0.03 0.16 -0.04 2.34 2.50 2obgA1 GLU 138 HG3 0.01 0.14 -0.02 -0.04 2.34 2.43 2obgA1 LEU 139 H 0.03 0.41 -0.14 -0.55 8.37 8.12 2obgA1 LEU 139 HA 0.02 0.09 0.53 -0.75 4.35 4.24 2obgA1 LEU 139 HB2 0.03 0.03 0.04 -0.04 1.64 1.71 2obgA1 LEU 139 HB3 0.03 -0.08 -0.37 -0.04 1.64 1.18 2obgA1 LEU 139 HG 0.02 0.02 -0.06 -0.04 1.64 1.58 2obgA1 LEU 139 HD13 0.03 -0.01 -0.23 -0.04 0.93 0.69 2obgA1 LEU 139 HD23 0.02 0.02 -0.06 -0.04 0.89 0.82 2obgA1 LYS 140 H 0.04 0.56 0.00 -0.55 8.42 8.47 2obgA1 LYS 140 HA 0.03 0.23 0.61 -0.75 4.32 4.44 2obgA1 LYS 140 HB2 0.04 0.08 0.20 -0.04 1.87 2.15 2obgA1 LYS 140 HB3 0.03 -0.07 0.05 -0.04 1.79 1.75 2obgA1 LYS 140 HG2 0.07 0.15 0.09 -0.04 1.46 1.73 2obgA1 LYS 140 HG3 0.06 -0.05 0.02 -0.04 1.46 1.45 2obgA1 LYS 140 HD2 0.03 -0.07 0.04 -0.04 1.69 1.65 2obgA1 LYS 140 HD3 0.03 0.12 0.08 -0.04 1.68 1.88 2obgA1 LYS 140 HE2 0.04 -0.07 -0.01 -0.04 2.99 2.91 2obgA1 LYS 140 HE3 0.07 -0.11 0.16 -0.04 2.99 3.07 2obgA1 ALA 141 H 0.02 0.37 -0.21 -0.55 8.40 8.04 2obgA1 ALA 141 HA 0.01 0.00 0.42 -0.75 4.34 4.02 2obgA1 ALA 141 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 2obgA1 LYS 142 H 0.01 0.27 -1.02 -0.55 8.42 7.13 2obgA1 LYS 142 HA 0.00 0.11 0.83 -0.75 4.32 4.51 2obgA1 LYS 142 HB2 0.01 0.09 0.10 -0.04 1.87 2.02 2obgA1 LYS 142 HB3 0.00 -0.05 0.19 -0.04 1.79 1.89 2obgA1 GLY 143 H 0.01 0.58 0.03 -0.55 8.43 8.51 2obgA1 GLY 143 HA2 0.01 -0.03 0.37 -0.51 4.01 3.84 2obgA1 GLY 143 HA3 0.00 0.01 0.47 -0.51 4.01 3.99 2obgA1 LYS 144 H 0.02 0.56 0.08 -0.55 8.42 8.52 2obgA1 LYS 144 HA 0.01 0.28 0.98 -0.75 4.32 4.84 2obgA1 LYS 144 HB2 0.01 -0.06 -0.10 -0.04 1.87 1.68 2obgA1 LYS 144 HB3 0.01 -0.04 0.01 -0.04 1.79 1.73 2obgA1 LYS 144 HG2 0.00 0.09 -0.43 -0.04 1.46 1.08 2obgA1 LYS 144 HG3 -0.00 -0.08 -0.12 -0.04 1.46 1.23 2obgA1 LYS 144 HD2 -0.02 0.00 -0.08 -0.04 1.69 1.55 2obgA1 LYS 144 HD3 -0.01 0.14 -0.00 -0.04 1.68 1.77 2obgA1 LYS 144 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2obgA1 LYS 144 HE3 -0.02 -0.10 -0.02 -0.04 2.99 2.81 2obgA1 SER 145 H 0.03 0.42 0.32 -0.55 8.46 8.69 2obgA1 SER 145 HA 0.06 0.21 0.78 -0.75 4.49 4.78 2obgA1 SER 145 HB2 0.07 0.01 0.13 -0.04 3.95 4.13 2obgA1 SER 145 HB3 0.05 0.07 -0.04 -0.04 3.93 3.97 2obgA1 ALA 146 H 0.07 0.19 0.18 -0.55 8.40 8.30 2obgA1 ALA 146 HA 0.05 0.12 0.51 -0.75 4.34 4.27 2obgA1 ALA 146 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 2obgA1 LEU 147 H 0.11 0.25 0.04 -0.55 8.37 8.23 2obgA1 LEU 147 HA 0.13 0.25 0.91 -0.75 4.35 4.89 2obgA1 LEU 147 HB2 0.06 0.04 -0.34 -0.04 1.64 1.36 2obgA1 LEU 147 HB3 0.18 -0.01 -0.04 -0.04 1.64 1.73 2obgA1 LEU 147 HG 0.42 -0.05 -0.44 -0.04 1.64 1.53 2obgA1 LEU 147 HD13 0.00 0.03 -0.32 -0.04 0.93 0.60 2obgA1 LEU 147 HD23 0.18 -0.00 -0.16 -0.04 0.89 0.87 2obgA1 MET 148 H 0.17 0.71 0.26 -0.55 8.47 9.06 2obgA1 MET 148 HA 0.15 0.10 0.71 -0.75 4.52 4.72 2obgA1 MET 148 HB2 0.12 0.06 0.11 -0.04 2.15 2.39 2obgA1 MET 148 HB3 0.06 -0.08 0.04 -0.04 2.03 2.00 2obgA1 MET 148 HG2 0.07 0.10 0.03 -0.04 2.63 2.79 2obgA1 MET 148 HG3 0.10 -0.05 -0.41 -0.04 2.56 2.16 2obgA1 MET 148 HE3 0.02 -0.03 -0.08 -0.04 2.10 1.97 2obgA1 PHE 149 H 0.01 0.31 0.14 -0.55 8.34 8.25 2obgA1 PHE 149 HA -0.03 0.08 0.46 -0.75 4.62 4.37 2obgA1 PHE 149 HB2 0.12 0.08 0.24 -0.04 3.15 3.55 2obgA1 PHE 149 HB3 0.08 -0.02 -0.06 -0.04 3.06 3.02 2obgA1 PHE 149 HD2 0.22 -0.05 -0.27 -0.04 7.28 7.14 2obgA1 PHE 149 HE2 0.30 0.04 -0.29 -0.04 7.38 7.39 2obgA1 PHE 149 HZ 0.17 -0.00 -0.12 -0.04 7.32 7.33 2obgA1 ASN 150 H 0.04 0.21 0.10 -0.55 8.53 8.33 2obgA1 ASN 150 HA -0.16 0.03 0.15 -0.75 4.76 4.03 2obgA1 ASN 150 HB2 -0.40 0.02 0.05 -0.04 2.88 2.50 2obgA1 ASN 150 HB3 -1.00 0.05 0.20 -0.04 2.79 2.00 2obgA1 ASN 150 HD21 -0.06 0.03 0.02 -0.04 7.03 6.97 2obgA1 ASN 150 HD22 -0.73 0.06 0.04 -0.04 7.74 7.07 2obgA1 LEU 151 H -0.20 0.56 0.34 -0.55 8.37 8.52 2obgA1 LEU 151 HA -0.19 0.08 0.40 -0.75 4.35 3.88 2obgA1 LEU 151 HB2 -0.14 0.20 0.11 -0.04 1.64 1.76 2obgA1 LEU 151 HB3 -0.13 -0.03 0.06 -0.04 1.64 1.50 2obgA1 LEU 151 HG -0.43 0.18 0.09 -0.04 1.64 1.44 2obgA1 LEU 151 HD13 -0.14 0.04 -0.05 -0.04 0.93 0.74 2obgA1 LEU 151 HD23 -0.78 -0.03 -0.18 -0.04 0.89 -0.14 2obgA1 GLN 152 H -0.05 -0.02 -0.11 -0.55 8.47 7.75 2obgA1 GLN 152 HA -0.00 0.19 0.41 -0.75 4.36 4.21 2obgA1 GLN 152 HB2 -0.00 -0.12 0.03 -0.04 2.15 2.01 2obgA1 GLN 152 HB3 -0.01 0.03 0.09 -0.04 2.02 2.10 2obgA1 GLN 152 HG2 -0.04 -0.03 0.00 -0.04 2.40 2.29 2obgA1 GLN 152 HG3 -0.02 -0.05 -0.02 -0.04 2.39 2.26 2obgA1 GLN 152 HE21 -0.04 0.66 0.08 -0.04 6.97 7.63 2obgA1 GLN 152 HE22 -0.06 0.27 -0.34 -0.04 7.69 7.52 2obgA1 GLU 153 H 0.12 0.20 -0.39 -0.55 8.60 7.99 2obgA1 GLU 153 HA 0.11 0.30 0.84 -0.75 4.29 4.79 2obgA1 GLU 153 HB2 0.42 0.01 0.09 -0.04 2.09 2.56 2obgA1 GLU 153 HB3 0.30 -0.12 -0.01 -0.04 1.99 2.13 2obgA1 GLU 153 HG2 0.05 -0.08 -0.16 -0.04 2.34 2.11 2obgA1 GLU 153 HG3 0.11 -0.01 -0.02 -0.04 2.34 2.38 2obgA1 PRO 154 HA 0.35 0.10 0.37 -0.51 4.44 4.75 2obgA1 PRO 154 HB2 0.62 0.04 -0.08 -0.04 2.28 2.81 2obgA1 PRO 154 HB3 0.24 0.09 -0.08 -0.04 2.02 2.22 2obgA1 PRO 154 HG2 0.38 -0.02 0.09 -0.04 2.03 2.43 2obgA1 PRO 154 HG3 0.24 0.17 0.11 -0.04 2.03 2.51 2obgA1 PRO 154 HD2 0.07 0.06 0.27 -0.04 3.68 4.04 2obgA1 PRO 154 HD3 0.12 0.27 0.23 -0.04 3.65 4.23 2obgA1 TYR 155 H 0.26 0.11 -0.27 -0.55 8.29 7.83 2obgA1 TYR 155 HA 0.61 0.09 0.39 -0.75 4.56 4.91 2obgA1 TYR 155 HB2 -0.36 0.02 0.06 -0.04 3.06 2.74 2obgA1 TYR 155 HB3 -0.03 -0.04 0.02 -0.04 2.98 2.89 2obgA1 TYR 155 HD2 -0.48 0.00 -0.12 -0.04 7.15 6.51 2obgA1 TYR 155 HE2 0.04 -0.00 -0.09 -0.04 6.85 6.76 2obgA1 PHE 156 H 0.63 0.27 -0.27 -0.55 8.34 8.42 2obgA1 PHE 156 HA 0.26 0.08 0.50 -0.75 4.62 4.71 2obgA1 PHE 156 HB2 0.35 0.25 0.17 -0.04 3.15 3.88 2obgA1 PHE 156 HB3 0.56 -0.01 0.01 -0.04 3.06 3.59 2obgA1 PHE 156 HD2 0.37 0.04 0.02 -0.04 7.28 7.66 2obgA1 PHE 156 HE2 0.34 -0.01 0.05 -0.04 7.38 7.72 2obgA1 PHE 156 HZ 0.56 -0.03 0.02 -0.04 7.32 7.83 2obgA1 THR 157 H 0.45 0.21 -0.11 -0.55 8.28 8.28 2obgA1 THR 157 HA 0.45 0.13 0.57 -0.75 4.39 4.79 2obgA1 THR 157 HB 0.18 -0.05 0.01 -0.04 4.32 4.42 2obgA1 THR 157 HG23 0.22 0.05 -0.07 -0.04 1.22 1.37 2obgA1 TRP 158 H 0.46 0.42 -0.19 -0.55 7.97 8.12 2obgA1 TRP 158 HA 0.06 -0.04 0.29 -0.75 4.62 4.17 2obgA1 TRP 158 HB2 0.36 0.08 0.07 -0.04 3.23 3.70 2obgA1 TRP 158 HB3 0.04 0.05 0.05 -0.04 3.23 3.33 2obgA1 TRP 158 HD1 -0.96 0.10 -0.14 -0.04 7.22 6.18 2obgA1 TRP 158 HE1 -0.18 0.04 -0.15 -0.04 10.20 9.87 2obgA1 TRP 158 HE3 0.13 -0.01 -0.07 -0.04 7.59 7.60 2obgA1 TRP 158 HZ2 0.10 -0.15 -0.50 -0.04 7.44 6.85 2obgA1 TRP 158 HZ3 0.01 0.00 -0.06 -0.04 7.13 7.04 2obgA1 TRP 158 HH2 0.08 0.05 -0.17 -0.04 7.19 7.11 2obgA1 PRO 159 HA -0.17 0.23 0.03 -0.51 4.44 4.03 2obgA1 PRO 159 HB2 0.05 0.03 -0.14 -0.04 2.28 2.18 2obgA1 PRO 159 HB3 -0.01 0.04 -0.26 -0.04 2.02 1.75 2obgA1 PRO 159 HG2 0.02 0.09 -0.07 -0.04 2.03 2.03 2obgA1 PRO 159 HG3 -0.05 -0.05 -0.06 -0.04 2.03 1.83 2obgA1 PRO 159 HD2 0.15 0.16 -0.71 -0.04 3.68 3.24 2obgA1 PRO 159 HD3 0.14 0.16 -0.15 -0.04 3.65 3.76 2obgA1 LEU 160 H -0.13 0.25 -0.32 -0.55 8.37 7.62 2obgA1 LEU 160 HA -0.39 0.10 0.51 -0.75 4.35 3.81 2obgA1 LEU 160 HB2 -0.77 -0.00 0.01 -0.04 1.64 0.84 2obgA1 LEU 160 HB3 -0.43 0.12 0.05 -0.04 1.64 1.35 2obgA1 LEU 160 HG -0.82 0.04 -0.20 -0.04 1.64 0.62 2obgA1 LEU 160 HD13 -1.88 -0.01 -0.01 -0.04 0.93 -1.01 2obgA1 LEU 160 HD23 -1.33 -0.01 -0.07 -0.04 0.89 -0.56 2obgA1 ILE 161 H -0.35 0.35 -0.10 -0.55 8.25 7.60 2obgA1 ILE 161 HA -0.38 -0.12 0.41 -0.75 4.18 3.33 2obgA1 ILE 161 HB -0.70 0.09 0.06 -0.04 1.89 1.30 2obgA1 ILE 161 HG12 -0.14 -0.08 -0.07 -0.04 1.49 1.16 2obgA1 ILE 161 HG13 -0.17 0.08 -0.05 -0.04 1.21 1.03 2obgA1 ILE 161 HG23 -0.39 0.01 -0.02 -0.04 0.93 0.48 2obgA1 ILE 161 HD13 0.17 -0.02 -0.16 -0.04 0.88 0.83 2obgA1 ALA 162 H -0.79 0.61 -0.29 -0.55 8.40 7.38 2obgA1 ALA 162 HA -0.58 -0.09 0.44 -0.75 4.34 3.35 2obgA1 ALA 162 HB3 -0.70 0.00 -0.04 -0.04 1.41 0.62 2obgA1 ALA 163 H -0.26 0.15 -0.36 -0.55 8.40 7.38 2obgA1 ALA 163 HA -0.05 0.26 0.29 -0.75 4.34 4.08 2obgA1 ALA 163 HB3 0.06 -0.04 0.05 -0.04 1.41 1.45 2obgA1 ASP 164 H 0.04 -0.02 -0.19 -0.55 8.40 7.69 2obgA1 ASP 164 HA -0.01 0.17 0.77 -0.75 4.63 4.81 2obgA1 ASP 164 HB2 0.02 -0.00 0.24 -0.04 2.71 2.93 2obgA1 ASP 164 HB3 0.00 -0.17 0.26 -0.04 2.70 2.75 2obgA1 GLY 165 H 0.01 -0.18 0.13 -0.55 8.43 7.84 2obgA1 GLY 165 HA2 0.09 0.15 0.28 -0.51 4.01 4.03 2obgA1 GLY 165 HA3 0.06 -0.25 0.29 -0.51 4.01 3.60 2obgA1 GLY 166 H -0.08 -0.03 -0.36 -0.55 8.43 7.41 2obgA1 GLY 166 HA2 -0.05 0.10 0.31 -0.51 4.01 3.86 2obgA1 GLY 166 HA3 -0.34 0.10 0.19 -0.51 4.01 3.45 2obgA1 TYR 167 H -0.00 0.37 0.24 -0.55 8.29 8.35 2obgA1 TYR 167 HA 0.57 0.13 0.23 -0.75 4.56 4.73 2obgA1 TYR 167 HB2 0.18 -0.13 0.01 -0.04 3.06 3.08 2obgA1 TYR 167 HB3 0.16 0.31 0.10 -0.04 2.98 3.51 2obgA1 TYR 167 HD2 0.09 0.26 -0.42 -0.04 7.15 7.04 2obgA1 TYR 167 HE2 0.08 0.03 -0.25 -0.04 6.85 6.67 2obgA1 ALA 168 H 0.20 0.20 0.05 -0.55 8.40 8.30 2obgA1 ALA 168 HA -0.48 0.09 0.65 -0.75 4.34 3.84 2obgA1 ALA 168 HB3 -1.03 0.00 0.11 -0.04 1.41 0.44 2obgA1 PHE 169 H 0.12 0.20 0.11 -0.55 8.34 8.22 2obgA1 PHE 169 HA 0.20 0.48 0.92 -0.75 4.62 5.46 2obgA1 PHE 169 HB2 -0.18 -0.08 0.01 -0.04 3.15 2.86 2obgA1 PHE 169 HB3 0.06 0.04 -0.14 -0.04 3.06 2.98 2obgA1 PHE 169 HD2 -0.24 0.05 -0.08 -0.04 7.28 6.97 2obgA1 PHE 169 HE2 -0.24 0.06 -0.11 -0.04 7.38 7.05 2obgA1 PHE 169 HZ -0.10 0.10 -0.23 -0.04 7.32 7.04 2obgA1 LYS 170 H 0.37 0.52 0.20 -0.55 8.42 8.96 2obgA1 LYS 170 HA -0.09 0.06 0.37 -0.75 4.32 3.90 2obgA1 LYS 170 HB2 0.08 0.04 0.10 -0.04 1.87 2.04 2obgA1 LYS 170 HB3 0.11 -0.09 0.15 -0.04 1.79 1.92 2obgA1 LYS 170 HG2 -0.02 -0.02 -0.07 -0.04 1.46 1.31 2obgA1 LYS 170 HG3 -0.06 0.04 -0.16 -0.04 1.46 1.24 2obgA1 LYS 170 HD2 -0.74 -0.01 -0.04 -0.04 1.69 0.86 2obgA1 LYS 170 HD3 -0.15 -0.02 -0.04 -0.04 1.68 1.43 2obgA1 LYS 170 HE2 -0.17 0.03 -0.01 -0.04 2.99 2.79 2obgA1 LYS 170 HE3 -0.27 0.05 -0.02 -0.04 2.99 2.71 2obgA1 TYR 171 H 0.13 0.23 0.17 -0.55 8.29 8.27 2obgA1 TYR 171 HA -0.11 0.17 0.87 -0.75 4.56 4.73 2obgA1 TYR 171 HB2 0.02 0.07 0.03 -0.04 3.06 3.14 2obgA1 TYR 171 HB3 -0.03 0.05 0.18 -0.04 2.98 3.14 2obgA1 TYR 171 HD2 -0.85 0.02 -0.18 -0.04 7.15 6.10 2obgA1 TYR 171 HE2 -0.33 0.04 -0.19 -0.04 6.85 6.33 2obgA1 GLU 172 H -0.30 0.47 0.17 -0.55 8.60 8.39 2obgA1 GLU 172 HA -0.09 0.16 0.33 -0.75 4.29 3.94 2obgA1 GLU 172 HB2 -0.06 -0.01 -0.03 -0.04 2.09 1.95 2obgA1 GLU 172 HB3 -0.11 -0.02 0.03 -0.04 1.99 1.84 2obgA1 GLU 172 HG2 -0.03 -0.01 -0.05 -0.04 2.34 2.20 2obgA1 GLU 172 HG3 -0.05 0.03 -0.08 -0.04 2.34 2.20 2obgA1 ASN 173 H -0.30 0.08 0.04 -0.55 8.53 7.80 2obgA1 ASN 173 HA -0.20 0.13 0.20 -0.75 4.76 4.14 2obgA1 ASN 173 HB2 -0.09 0.01 0.14 -0.04 2.88 2.90 2obgA1 ASN 173 HB3 -0.08 0.11 0.24 -0.04 2.79 3.03 2obgA1 ASN 173 HD21 -0.04 -0.03 -0.06 -0.04 7.03 6.85 2obgA1 ASN 173 HD22 -0.05 0.06 -0.01 -0.04 7.74 7.70 2obgA1 GLY 174 H -0.60 0.20 -0.06 -0.55 8.43 7.43 2obgA1 GLY 174 HA2 -0.11 0.06 0.26 -0.51 4.01 3.71 2obgA1 GLY 174 HA3 -0.13 0.17 0.51 -0.51 4.01 4.05 2obgA1 LYS 175 H -0.75 -0.05 -0.30 -0.55 8.42 6.77 2obgA1 LYS 175 HA -0.19 0.13 0.84 -0.75 4.32 4.35 2obgA1 TYR 176 H 0.01 0.12 0.15 -0.55 8.29 8.02 2obgA1 TYR 176 HA 0.12 0.32 0.79 -0.75 4.56 5.03 2obgA1 TYR 176 HB2 -0.09 -0.07 0.10 -0.04 3.06 2.97 2obgA1 TYR 176 HB3 -0.03 0.00 -0.12 -0.04 2.98 2.79 2obgA1 TYR 176 HD2 0.10 0.09 -0.14 -0.04 7.15 7.16 2obgA1 TYR 176 HE2 0.03 0.06 0.00 -0.04 6.85 6.90 2obgA1 ASP 177 H 0.22 0.75 0.22 -0.55 8.40 9.04 2obgA1 ASP 177 HA 0.06 0.16 0.88 -0.75 4.63 4.98 2obgA1 ASP 177 HB2 0.07 0.06 0.08 -0.04 2.71 2.88 2obgA1 ASP 177 HB3 0.14 0.00 0.29 -0.04 2.70 3.09 2obgA1 ILE 178 H -0.01 0.26 -0.03 -0.55 8.25 7.92 2obgA1 ILE 178 HA 0.18 0.10 0.20 -0.75 4.18 3.91 2obgA1 ILE 178 HB -0.18 0.05 0.07 -0.04 1.89 1.80 2obgA1 ILE 178 HG12 -0.33 0.01 0.00 -0.04 1.49 1.12 2obgA1 ILE 178 HG13 -0.04 0.08 -0.23 -0.04 1.21 0.98 2obgA1 ILE 178 HG23 -0.35 -0.00 -0.04 -0.04 0.93 0.49 2obgA1 ILE 178 HD13 -0.40 0.00 -0.05 -0.04 0.88 0.40 2obgA1 LYS 179 H 0.14 -0.02 -0.39 -0.55 8.42 7.60 2obgA1 LYS 179 HA 0.16 0.26 0.79 -0.75 4.32 4.78 2obgA1 LYS 179 HB2 0.14 -0.06 0.00 -0.04 1.87 1.91 2obgA1 LYS 179 HB3 0.12 0.02 0.05 -0.04 1.79 1.94 2obgA1 LYS 179 HG2 0.16 0.12 -0.01 -0.04 1.46 1.70 2obgA1 LYS 179 HG3 0.25 -0.09 -0.11 -0.04 1.46 1.48 2obgA1 LYS 179 HD2 0.15 -0.03 -0.02 -0.04 1.69 1.74 2obgA1 LYS 179 HD3 0.09 0.01 -0.01 -0.04 1.68 1.74 2obgA1 LYS 179 HE2 0.07 0.07 -0.03 -0.04 2.99 3.06 2obgA1 LYS 179 HE3 0.05 -0.03 -0.04 -0.04 2.99 2.93 2obgA1 ASP 180 H 0.20 0.33 -0.20 -0.55 8.40 8.19 2obgA1 ASP 180 HA 0.16 0.13 0.85 -0.75 4.63 5.01 2obgA1 ASP 180 HB2 0.15 -0.03 0.05 -0.04 2.71 2.84 2obgA1 ASP 180 HB3 0.21 -0.02 0.27 -0.04 2.70 3.13 2obgA1 VAL 181 H 0.09 0.27 0.14 -0.55 8.24 8.18 2obgA1 VAL 181 HA -0.07 0.45 0.88 -0.75 4.13 4.64 2obgA1 VAL 181 HB -0.01 -0.05 0.11 -0.04 2.12 2.13 2obgA1 VAL 181 HG13 -0.15 -0.03 0.04 -0.04 0.97 0.79 2obgA1 VAL 181 HG23 0.03 0.02 -0.27 -0.04 0.95 0.69 2obgA1 GLY 182 H -0.47 0.53 -0.00 -0.55 8.43 7.95 2obgA1 GLY 182 HA2 -0.47 0.07 0.72 -0.51 4.01 3.83 2obgA1 GLY 182 HA3 -1.64 0.06 0.31 -0.51 4.01 2.23 2obgA1 VAL 183 H -0.08 0.19 -0.21 -0.55 8.24 7.59 2obgA1 VAL 183 HA 0.26 0.16 0.62 -0.75 4.13 4.42 2obgA1 VAL 183 HB 0.00 -0.00 0.04 -0.04 2.12 2.12 2obgA1 VAL 183 HG13 0.03 0.02 -0.11 -0.04 0.97 0.88 2obgA1 VAL 183 HG23 0.08 0.03 -0.02 -0.04 0.95 0.99 2obgA1 ASP 184 H -0.03 0.06 -0.01 -0.55 8.40 7.87 2obgA1 ASP 184 HA 0.01 0.16 0.38 -0.75 4.63 4.43 2obgA1 ASP 184 HB2 -0.00 -0.01 0.08 -0.04 2.71 2.74 2obgA1 ASP 184 HB3 -0.00 0.01 -0.11 -0.04 2.70 2.56 2obgA1 ASN 185 H -0.04 0.04 -0.28 -0.55 8.53 7.70 2obgA1 ASN 185 HA 0.01 0.14 0.33 -0.75 4.76 4.49 2obgA1 ASN 185 HB2 0.02 -0.03 0.10 -0.04 2.88 2.93 2obgA1 ASN 185 HB3 -0.01 0.10 0.06 -0.04 2.79 2.90 2obgA1 ASN 185 HD21 -0.10 0.29 -0.37 -0.04 7.03 6.81 2obgA1 ASN 185 HD22 -0.10 0.02 -0.05 -0.04 7.74 7.57 2obgA1 ALA 186 H 0.01 0.21 0.17 -0.55 8.40 8.24 2obgA1 ALA 186 HA 0.01 0.11 0.34 -0.75 4.34 4.04 2obgA1 ALA 186 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2obgA1 GLY 187 H 0.01 0.09 -0.23 -0.55 8.43 7.76 2obgA1 GLY 187 HA2 0.02 0.15 0.55 -0.51 4.01 4.22 2obgA1 GLY 187 HA3 0.00 -0.31 0.41 -0.51 4.01 3.59 2obgA1 ALA 188 H -0.03 0.21 -0.24 -0.55 8.40 7.78 2obgA1 ALA 188 HA -0.18 0.36 0.58 -0.75 4.34 4.35 2obgA1 ALA 188 HB3 -0.04 0.05 -0.03 -0.04 1.41 1.35 2obgA1 LYS 189 H -0.01 0.36 -0.23 -0.55 8.42 7.98 2obgA1 LYS 189 HA -0.01 0.04 0.52 -0.75 4.32 4.11 2obgA1 LYS 189 HB2 0.01 0.04 0.07 -0.04 1.87 1.95 2obgA1 LYS 189 HB3 0.01 -0.05 -0.04 -0.04 1.79 1.67 2obgA1 LYS 189 HG2 0.01 -0.13 -0.09 -0.04 1.46 1.20 2obgA1 LYS 189 HG3 0.00 0.03 -0.12 -0.04 1.46 1.33 2obgA1 LYS 189 HD2 0.01 0.13 -0.07 -0.04 1.69 1.71 2obgA1 LYS 189 HD3 0.01 0.01 -0.31 -0.04 1.68 1.35 2obgA1 LYS 189 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 2obgA1 LYS 189 HE3 0.01 -0.12 -0.01 -0.04 2.99 2.83 2obgA1 ALA 190 H 0.03 0.39 -0.26 -0.55 8.40 8.01 2obgA1 ALA 190 HA 0.10 0.02 0.43 -0.75 4.34 4.14 2obgA1 ALA 190 HB3 0.17 0.03 0.12 -0.04 1.41 1.69 2obgA1 GLY 191 H -0.03 0.49 -0.02 -0.55 8.43 8.32 2obgA1 GLY 191 HA2 -0.98 0.01 0.35 -0.51 4.01 2.87 2obgA1 GLY 191 HA3 -0.41 0.24 0.21 -0.51 4.01 3.54 2obgA1 LEU 192 H -0.13 0.46 -0.23 -0.55 8.37 7.93 2obgA1 LEU 192 HA -0.12 0.05 0.47 -0.75 4.35 4.00 2obgA1 LEU 192 HB2 -0.06 0.06 0.10 -0.04 1.64 1.71 2obgA1 LEU 192 HB3 -0.04 0.05 0.12 -0.04 1.64 1.73 2obgA1 LEU 192 HG -0.02 -0.06 -0.13 -0.04 1.64 1.38 2obgA1 LEU 192 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 2obgA1 LEU 192 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 2obgA1 THR 193 H -0.03 0.60 -0.14 -0.55 8.28 8.17 2obgA1 THR 193 HA -0.01 -0.05 0.45 -0.75 4.39 4.02 2obgA1 THR 193 HB 0.07 0.13 0.17 -0.04 4.32 4.65 2obgA1 THR 193 HG23 0.03 -0.03 -0.04 -0.04 1.22 1.14 2obgA1 PHE 194 H 0.04 0.55 -0.24 -0.55 8.34 8.14 2obgA1 PHE 194 HA -0.03 -0.00 0.41 -0.75 4.62 4.24 2obgA1 PHE 194 HB2 -0.09 0.04 0.09 -0.04 3.15 3.15 2obgA1 PHE 194 HB3 -0.57 0.13 0.07 -0.04 3.06 2.65 2obgA1 PHE 194 HD2 -0.08 0.02 -0.14 -0.04 7.28 7.04 2obgA1 PHE 194 HE2 0.24 0.02 -0.06 -0.04 7.38 7.54 2obgA1 PHE 194 HZ 0.19 0.12 -0.13 -0.04 7.32 7.46 2obgA1 LEU 195 H -0.11 0.47 -0.20 -0.55 8.37 7.99 2obgA1 LEU 195 HA -0.06 0.00 0.43 -0.75 4.35 3.97 2obgA1 LEU 195 HB2 -0.15 0.11 0.17 -0.04 1.64 1.73 2obgA1 LEU 195 HB3 -0.06 0.06 0.10 -0.04 1.64 1.69 2obgA1 LEU 195 HG -0.00 -0.03 0.01 -0.04 1.64 1.58 2obgA1 LEU 195 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.88 2obgA1 LEU 195 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.71 2obgA1 VAL 196 H -0.06 0.72 -0.04 -0.55 8.24 8.31 2obgA1 VAL 196 HA -0.04 0.01 0.35 -0.75 4.13 3.70 2obgA1 VAL 196 HB -0.03 0.05 0.15 -0.04 2.12 2.25 2obgA1 VAL 196 HG13 -0.03 -0.00 -0.05 -0.04 0.97 0.85 2obgA1 VAL 196 HG23 -0.03 0.02 -0.11 -0.04 0.95 0.79 2obgA1 ASP 197 H -0.10 0.63 -0.17 -0.55 8.40 8.22 2obgA1 ASP 197 HA -0.07 -0.01 0.47 -0.75 4.63 4.27 2obgA1 ASP 197 HB2 -0.21 0.10 0.15 -0.04 2.71 2.71 2obgA1 ASP 197 HB3 -0.13 -0.05 0.03 -0.04 2.70 2.51 2obgA1 LEU 198 H -0.18 0.52 -0.23 -0.55 8.37 7.93 2obgA1 LEU 198 HA 0.05 0.01 0.48 -0.75 4.35 4.14 2obgA1 LEU 198 HB2 -0.00 0.24 0.14 -0.04 1.64 1.98 2obgA1 LEU 198 HB3 0.10 -0.09 -0.11 -0.04 1.64 1.51 2obgA1 LEU 198 HG -0.35 0.22 0.05 -0.04 1.64 1.52 2obgA1 LEU 198 HD13 0.37 -0.02 -0.06 -0.04 0.93 1.18 2obgA1 LEU 198 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 2obgA1 ILE 199 H -0.03 0.42 -0.16 -0.55 8.25 7.92 2obgA1 ILE 199 HA -0.02 0.15 0.54 -0.75 4.18 4.09 2obgA1 ILE 199 HB -0.03 0.18 0.21 -0.04 1.89 2.21 2obgA1 ILE 199 HG12 -0.03 -0.15 -0.31 -0.04 1.49 0.96 2obgA1 ILE 199 HG13 -0.02 -0.02 -0.09 -0.04 1.21 1.04 2obgA1 ILE 199 HG23 -0.03 0.01 -0.02 -0.04 0.93 0.86 2obgA1 ILE 199 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.73 2obgA1 LYS 200 H -0.05 0.67 0.09 -0.55 8.42 8.58 2obgA1 LYS 200 HA -0.04 0.03 0.47 -0.75 4.32 4.02 2obgA1 LYS 200 HB2 -0.05 0.00 0.23 -0.04 1.87 2.01 2obgA1 LYS 200 HB3 -0.04 -0.03 -0.00 -0.04 1.79 1.68 2obgA1 LYS 200 HG2 -0.03 -0.04 0.05 -0.04 1.46 1.41 2obgA1 LYS 200 HG3 -0.03 0.03 0.05 -0.04 1.46 1.48 2obgA1 LYS 200 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 2obgA1 LYS 200 HD3 -0.03 -0.02 -0.19 -0.04 1.68 1.40 2obgA1 LYS 200 HE2 -0.02 -0.00 0.00 -0.04 2.99 2.93 2obgA1 LYS 200 HE3 -0.02 -0.07 -0.01 -0.04 2.99 2.86 2obgA1 ASN 201 H -0.07 0.59 -0.21 -0.55 8.53 8.30 2obgA1 ASN 201 HA -0.13 0.10 0.64 -0.75 4.76 4.62 2obgA1 ASN 201 HB2 -0.01 0.05 0.15 -0.04 2.88 3.04 2obgA1 ASN 201 HB3 -0.18 -0.06 0.19 -0.04 2.79 2.70 2obgA1 ASN 201 HD21 -0.01 -0.06 -0.02 -0.04 7.03 6.90 2obgA1 ASN 201 HD22 -0.04 0.04 0.03 -0.04 7.74 7.72 2obgA1 LYS 202 H -0.12 0.40 -0.65 -0.55 8.42 7.50 2obgA1 LYS 202 HA -0.09 0.14 0.37 -0.75 4.32 3.99 2obgA1 LYS 202 HB2 -0.17 0.12 -0.12 -0.04 1.87 1.67 2obgA1 LYS 202 HB3 -0.08 -0.07 0.19 -0.04 1.79 1.78 2obgA1 LYS 202 HG2 -0.09 0.13 -0.13 -0.04 1.46 1.33 2obgA1 LYS 202 HG3 -0.07 -0.07 -0.04 -0.04 1.46 1.24 2obgA1 LYS 202 HD2 -0.04 -0.07 0.05 -0.04 1.69 1.59 2obgA1 LYS 202 HD3 -0.05 0.13 0.10 -0.04 1.68 1.81 2obgA1 LYS 202 HE2 -0.03 -0.06 0.04 -0.04 2.99 2.90 2obgA1 LYS 202 HE3 -0.04 0.06 0.05 -0.04 2.99 3.02 2obgA1 HIS 203 H -0.13 0.53 -0.10 -0.55 8.41 8.16 2obgA1 HIS 203 HA 0.03 0.11 0.77 -0.75 4.63 4.79 2obgA1 HIS 203 HB2 0.02 -0.01 0.08 -0.04 3.26 3.31 2obgA1 HIS 203 HB3 0.05 -0.12 0.11 -0.04 3.20 3.21 2obgA1 HIS 203 HD2 -0.04 -0.04 0.04 -0.04 6.97 6.89 2obgA1 HIS 203 HE1 0.01 -0.04 0.03 -0.04 7.75 7.71 2obgA1 MET 204 H 0.03 0.34 -0.01 -0.55 8.47 8.29 2obgA1 MET 204 HA 0.06 0.16 0.56 -0.75 4.52 4.54 2obgA1 MET 204 HB2 0.06 -0.05 -0.26 -0.04 2.15 1.85 2obgA1 MET 204 HB3 0.01 -0.05 -0.02 -0.04 2.03 1.93 2obgA1 MET 204 HG2 0.13 0.22 0.16 -0.04 2.63 3.10 2obgA1 MET 204 HG3 0.18 -0.03 -0.34 -0.04 2.56 2.33 2obgA1 MET 204 HE3 0.20 -0.01 -0.11 -0.04 2.10 2.14 2obgA1 ASN 205 H -0.01 0.18 0.15 -0.55 8.53 8.30 2obgA1 ASN 205 HA -0.02 0.26 1.00 -0.75 4.76 5.24 2obgA1 ASN 205 HB2 -0.01 0.08 -0.04 -0.04 2.88 2.87 2obgA1 ASN 205 HB3 -0.02 -0.14 0.05 -0.04 2.79 2.63 2obgA1 ASN 205 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.00 2obgA1 ASN 205 HD22 -0.01 0.06 -0.09 -0.04 7.74 7.66 2obgA1 ALA 206 H -0.03 0.27 0.16 -0.55 8.40 8.26 2obgA1 ALA 206 HA -0.05 0.09 0.27 -0.75 4.34 3.90 2obgA1 ALA 206 HB3 -0.03 0.05 0.03 -0.04 1.41 1.42 2obgA1 ASP 207 H -0.03 0.04 -0.36 -0.55 8.40 7.51 2obgA1 ASP 207 HA -0.03 0.19 0.58 -0.75 4.63 4.61 2obgA1 ASP 207 HB2 -0.02 0.05 0.01 -0.04 2.71 2.70 2obgA1 ASP 207 HB3 -0.02 -0.01 0.01 -0.04 2.70 2.64 2obgA1 THR 208 H -0.05 0.43 -0.27 -0.55 8.28 7.84 2obgA1 THR 208 HA -0.04 -0.05 0.40 -0.75 4.39 3.95 2obgA1 THR 208 HB -0.11 0.08 0.22 -0.04 4.32 4.47 2obgA1 THR 208 HG23 -0.05 -0.02 -0.08 -0.04 1.22 1.02 2obgA1 ASP 209 H -0.04 0.03 0.19 -0.55 8.40 8.04 2obgA1 ASP 209 HA -0.06 0.12 0.92 -0.75 4.63 4.85 2obgA1 ASP 209 HB2 0.00 -0.14 0.24 -0.04 2.71 2.78 2obgA1 ASP 209 HB3 -0.02 0.24 0.01 -0.04 2.70 2.90 2obgA1 TYR 210 H 0.07 0.22 0.19 -0.55 8.29 8.22 2obgA1 TYR 210 HA -0.14 0.11 0.35 -0.75 4.56 4.13 2obgA1 TYR 210 HB2 -0.15 0.02 0.15 -0.04 3.06 3.04 2obgA1 TYR 210 HB3 -0.05 0.01 0.15 -0.04 2.98 3.05 2obgA1 TYR 210 HD2 -0.19 -0.01 -0.07 -0.04 7.15 6.85 2obgA1 TYR 210 HE2 0.35 0.03 -0.00 -0.04 6.85 7.18 2obgA1 SER 211 H 0.10 0.09 0.04 -0.55 8.46 8.14 2obgA1 SER 211 HA 0.05 0.13 0.40 -0.75 4.49 4.32 2obgA1 SER 211 HB2 0.08 -0.01 0.12 -0.04 3.95 4.10 2obgA1 SER 211 HB3 0.03 0.02 0.01 -0.04 3.93 3.95 2obgA1 ILE 212 H -0.01 -0.03 -0.31 -0.55 8.25 7.36 2obgA1 ILE 212 HA -0.01 0.15 0.45 -0.75 4.18 4.02 2obgA1 ILE 212 HB -0.02 -0.19 0.09 -0.04 1.89 1.72 2obgA1 ILE 212 HG12 -0.00 0.10 -0.01 -0.04 1.49 1.53 2obgA1 ILE 212 HG13 -0.00 -0.12 -0.01 -0.04 1.21 1.04 2obgA1 ILE 212 HG23 -0.01 0.04 -0.10 -0.04 0.93 0.82 2obgA1 ILE 212 HD13 -0.01 0.03 -0.01 -0.04 0.88 0.85 2obgA1 ALA 213 H -0.07 0.35 -0.27 -0.55 8.40 7.86 2obgA1 ALA 213 HA 0.00 0.07 0.35 -0.75 4.34 4.01 2obgA1 ALA 213 HB3 -0.08 0.05 -0.12 -0.04 1.41 1.22 2obgA1 GLU 214 H -0.20 0.51 -0.09 -0.55 8.60 8.28 2obgA1 GLU 214 HA -0.06 0.04 0.31 -0.75 4.29 3.83 2obgA1 GLU 214 HB2 -0.38 -0.03 0.10 -0.04 2.09 1.74 2obgA1 GLU 214 HB3 -0.11 0.02 0.11 -0.04 1.99 1.97 2obgA1 GLU 214 HG2 0.02 0.05 -0.22 -0.04 2.34 2.15 2obgA1 GLU 214 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.29 2obgA1 ALA 215 H -0.01 0.40 -0.25 -0.55 8.40 7.98 2obgA1 ALA 215 HA 0.02 0.06 0.37 -0.75 4.34 4.03 2obgA1 ALA 215 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 2obgA1 ALA 216 H 0.02 0.43 -0.14 -0.55 8.40 8.17 2obgA1 ALA 216 HA 0.02 0.04 0.43 -0.75 4.34 4.08 2obgA1 ALA 216 HB3 0.04 0.03 0.06 -0.04 1.41 1.51 2obgA1 PHE 217 H 0.16 0.50 -0.19 -0.55 8.34 8.27 2obgA1 PHE 217 HA -0.00 0.08 0.38 -0.75 4.62 4.32 2obgA1 PHE 217 HB2 -0.01 0.03 -0.03 -0.04 3.15 3.10 2obgA1 PHE 217 HB3 -0.04 0.00 0.02 -0.04 3.06 3.01 2obgA1 PHE 217 HD2 -0.03 0.01 -0.42 -0.04 7.28 6.80 2obgA1 PHE 217 HE2 -0.06 0.07 -0.30 -0.04 7.38 7.05 2obgA1 PHE 217 HZ -0.02 0.07 -0.64 -0.04 7.32 6.69 2obgA1 ASN 218 H 0.11 0.52 -0.10 -0.55 8.53 8.52 2obgA1 ASN 218 HA -0.01 0.04 0.40 -0.75 4.76 4.43 2obgA1 ASN 218 HB2 0.04 0.06 0.09 -0.04 2.88 3.03 2obgA1 ASN 218 HB3 0.03 -0.01 0.08 -0.04 2.79 2.86 2obgA1 ASN 218 HD21 0.05 -0.12 -0.19 -0.04 7.03 6.73 2obgA1 ASN 218 HD22 0.05 0.00 -0.12 -0.04 7.74 7.64 2obgA1 LYS 219 H -0.02 0.31 -0.38 -0.55 8.42 7.78 2obgA1 LYS 219 HA -0.03 0.13 0.75 -0.75 4.32 4.41 2obgA1 LYS 219 HB2 -0.02 0.05 0.11 -0.04 1.87 1.98 2obgA1 LYS 219 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.74 2obgA1 LYS 219 HG2 -0.01 0.00 0.01 -0.04 1.46 1.42 2obgA1 LYS 219 HG3 0.00 0.07 0.01 -0.04 1.46 1.51 2obgA1 LYS 219 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 2obgA1 LYS 219 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 2obgA1 LYS 219 HE2 0.01 -0.06 -0.07 -0.04 2.99 2.82 2obgA1 LYS 219 HE3 0.00 0.01 -0.16 -0.04 2.99 2.79 2obgA1 GLY 220 H -0.15 0.22 -0.31 -0.55 8.43 7.65 2obgA1 GLY 220 HA2 -0.24 0.06 0.29 -0.51 4.01 3.61 2obgA1 GLY 220 HA3 -0.12 0.08 0.60 -0.51 4.01 4.07 2obgA1 GLU 221 H -0.06 0.60 0.19 -0.55 8.60 8.78 2obgA1 GLU 221 HA -0.02 0.22 0.67 -0.75 4.29 4.40 2obgA1 GLU 221 HB2 0.00 -0.07 0.11 -0.04 2.09 2.09 2obgA1 GLU 221 HB3 0.00 -0.03 0.06 -0.04 1.99 1.98 2obgA1 GLU 221 HG2 -0.01 0.04 -0.03 -0.04 2.34 2.30 2obgA1 GLU 221 HG3 -0.02 0.03 -0.24 -0.04 2.34 2.07 2obgA1 THR 222 H -0.02 0.19 -0.07 -0.55 8.28 7.83 2obgA1 THR 222 HA 0.05 0.19 0.86 -0.75 4.39 4.73 2obgA1 THR 222 HB 0.08 -0.04 -0.24 -0.04 4.32 4.07 2obgA1 THR 222 HG23 0.22 -0.02 -0.26 -0.04 1.22 1.13 2obgA1 ALA 223 H 0.09 0.61 0.22 -0.55 8.40 8.77 2obgA1 ALA 223 HA 0.06 0.03 0.48 -0.75 4.34 4.15 2obgA1 ALA 223 HB3 0.07 0.02 0.10 -0.04 1.41 1.56 2obgA1 MET 224 H 0.19 0.21 0.11 -0.55 8.47 8.43 2obgA1 MET 224 HA 0.27 0.29 1.11 -0.75 4.52 5.44 2obgA1 MET 224 HB2 0.04 -0.03 0.07 -0.04 2.15 2.18 2obgA1 MET 224 HB3 -0.01 -0.01 0.05 -0.04 2.03 2.02 2obgA1 MET 224 HG2 0.11 0.02 -0.06 -0.04 2.63 2.66 2obgA1 MET 224 HG3 0.10 -0.04 -0.41 -0.04 2.56 2.17 2obgA1 MET 224 HE3 -0.03 -0.02 -0.15 -0.04 2.10 1.86 2obgA1 THR 225 H -0.20 0.82 0.43 -0.55 8.28 8.78 2obgA1 THR 225 HA 0.04 0.23 0.53 -0.75 4.39 4.44 2obgA1 THR 225 HB -0.12 0.06 0.03 -0.04 4.32 4.25 2obgA1 THR 225 HG23 -0.73 -0.02 -0.16 -0.04 1.22 0.27 2obgA1 ILE 226 H 0.11 0.18 0.19 -0.55 8.25 8.17 2obgA1 ILE 226 HA -0.06 0.36 1.11 -0.75 4.18 4.85 2obgA1 ILE 226 HB -0.22 -0.10 0.12 -0.04 1.89 1.64 2obgA1 ILE 226 HG12 -0.22 0.08 -0.08 -0.04 1.49 1.23 2obgA1 ILE 226 HG13 -0.26 -0.07 -0.41 -0.04 1.21 0.43 2obgA1 ILE 226 HG23 0.03 0.02 -0.10 -0.04 0.93 0.83 2obgA1 ILE 226 HD13 -0.75 0.00 -0.12 -0.04 0.88 -0.03 2obgA1 ASN 227 H 0.01 0.62 0.33 -0.55 8.53 8.94 2obgA1 ASN 227 HA 0.37 0.04 0.65 -0.75 4.76 5.07 2obgA1 ASN 227 HB2 0.00 0.01 -0.49 -0.04 2.88 2.36 2obgA1 ASN 227 HB3 -0.10 0.07 -0.12 -0.04 2.79 2.60 2obgA1 ASN 227 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.95 2obgA1 ASN 227 HD22 -0.07 0.05 -0.06 -0.04 7.74 7.61 2obgA1 GLY 228 H -0.88 0.08 0.15 -0.55 8.43 7.24 2obgA1 GLY 228 HA2 -0.64 0.35 0.77 -0.51 4.01 3.99 2obgA1 GLY 228 HA3 -2.24 0.00 0.26 -0.51 4.01 1.52 2obgA1 PRO 229 HA -2.99 0.10 0.33 -0.51 4.44 1.36 2obgA1 PRO 229 HB2 -0.58 0.04 0.02 -0.04 2.28 1.72 2obgA1 PRO 229 HB3 -1.46 0.06 0.10 -0.04 2.02 0.68 2obgA1 PRO 229 HG2 -0.32 0.06 0.17 -0.04 2.03 1.90 2obgA1 PRO 229 HG3 -0.57 0.11 0.16 -0.04 2.03 1.69 2obgA1 PRO 229 HD2 -0.50 0.04 0.18 -0.04 3.68 3.35 2obgA1 PRO 229 HD3 -0.46 0.42 0.29 -0.04 3.65 3.87 2obgA1 TRP 230 H -0.52 0.08 -0.37 -0.55 7.97 6.62 2obgA1 TRP 230 HA -0.16 0.11 0.36 -0.75 4.62 4.17 2obgA1 TRP 230 HB2 -0.06 0.04 0.05 -0.04 3.23 3.21 2obgA1 TRP 230 HB3 -0.12 0.01 0.04 -0.04 3.23 3.12 2obgA1 TRP 230 HD1 0.10 0.04 -0.30 -0.04 7.22 7.03 2obgA1 TRP 230 HE1 0.38 0.01 -0.01 -0.04 10.20 10.54 2obgA1 TRP 230 HE3 -0.13 0.04 -0.04 -0.04 7.59 7.42 2obgA1 TRP 230 HZ2 0.24 0.03 0.00 -0.04 7.44 7.68 2obgA1 TRP 230 HZ3 -0.03 0.05 -0.08 -0.04 7.13 7.02 2obgA1 TRP 230 HH2 0.10 0.06 -0.09 -0.04 7.19 7.22 2obgA1 ALA 231 H -0.67 0.57 -0.35 -0.55 8.40 7.41 2obgA1 ALA 231 HA 0.17 0.11 0.56 -0.75 4.34 4.43 2obgA1 ALA 231 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 2obgA1 TRP 232 H -0.10 0.41 -0.17 -0.55 7.97 7.56 2obgA1 TRP 232 HA -0.22 0.06 0.22 -0.75 4.62 3.92 2obgA1 TRP 232 HB2 0.01 0.09 0.10 -0.04 3.23 3.38 2obgA1 TRP 232 HB3 0.09 0.01 -0.00 -0.04 3.23 3.29 2obgA1 TRP 232 HD1 -0.20 -0.05 -0.17 -0.04 7.22 6.75 2obgA1 TRP 232 HE1 -0.13 0.06 -0.23 -0.04 10.20 9.85 2obgA1 TRP 232 HE3 0.03 0.04 -0.01 -0.04 7.59 7.61 2obgA1 TRP 232 HZ2 -0.05 0.09 -0.07 -0.04 7.44 7.37 2obgA1 TRP 232 HZ3 0.00 -0.01 -0.06 -0.04 7.13 7.02 2obgA1 TRP 232 HH2 -0.02 0.01 -0.39 -0.04 7.19 6.76 2obgA1 SER 233 H 0.17 0.20 -0.24 -0.55 8.46 8.04 2obgA1 SER 233 HA 0.15 0.08 0.39 -0.75 4.49 4.36 2obgA1 SER 233 HB2 0.11 0.03 0.08 -0.04 3.95 4.13 2obgA1 SER 233 HB3 0.10 0.02 0.04 -0.04 3.93 4.06 2obgA1 ASN 234 H 0.10 0.20 -0.20 -0.55 8.53 8.09 2obgA1 ASN 234 HA 0.07 0.08 0.54 -0.75 4.76 4.69 2obgA1 ASN 234 HB2 0.09 0.12 0.11 -0.04 2.88 3.16 2obgA1 ASN 234 HB3 0.07 0.02 -0.02 -0.04 2.79 2.82 2obgA1 ASN 234 HD21 0.11 -0.03 0.00 -0.04 7.03 7.08 2obgA1 ASN 234 HD22 0.13 -0.01 0.01 -0.04 7.74 7.83 2obgA1 ILE 235 H 0.02 0.27 -0.23 -0.55 8.25 7.76 2obgA1 ILE 235 HA 0.00 0.09 0.57 -0.75 4.18 4.09 2obgA1 ILE 235 HB -0.61 0.08 0.04 -0.04 1.89 1.36 2obgA1 ILE 235 HG12 -0.03 -0.02 -0.08 -0.04 1.49 1.31 2obgA1 ILE 235 HG13 -0.07 0.23 0.00 -0.04 1.21 1.33 2obgA1 ILE 235 HG23 -0.16 0.02 -0.08 -0.04 0.93 0.67 2obgA1 ILE 235 HD13 -0.38 -0.03 -0.18 -0.04 0.88 0.26 2obgA1 ASP 236 H 0.09 0.59 0.01 -0.55 8.40 8.55 2obgA1 ASP 236 HA 0.20 0.05 0.42 -0.75 4.63 4.54 2obgA1 ASP 236 HB2 0.11 0.14 0.18 -0.04 2.71 3.10 2obgA1 ASP 236 HB3 0.10 -0.02 0.03 -0.04 2.70 2.77 2obgA1 THR 237 H 0.07 0.26 -0.35 -0.55 8.28 7.71 2obgA1 THR 237 HA 0.04 0.04 0.40 -0.75 4.39 4.12 2obgA1 THR 237 HB 0.05 0.10 0.12 -0.04 4.32 4.54 2obgA1 THR 237 HG23 0.03 -0.02 -0.03 -0.04 1.22 1.16 2obgA1 SER 238 H 0.04 0.25 -0.23 -0.55 8.46 7.98 2obgA1 SER 238 HA 0.02 0.01 0.44 -0.75 4.49 4.20 2obgA1 SER 238 HB2 0.00 0.21 0.22 -0.04 3.95 4.35 2obgA1 SER 238 HB3 0.03 0.00 0.23 -0.04 3.93 4.15 2obgA1 LYS 239 H 0.05 0.29 -0.57 -0.55 8.42 7.63 2obgA1 LYS 239 HA 0.03 0.06 0.24 -0.75 4.32 3.90 2obgA1 VAL 240 H 0.04 0.14 -0.28 -0.55 8.24 7.58 2obgA1 VAL 240 HA -0.04 0.07 0.52 -0.75 4.13 3.93 2obgA1 VAL 240 HB 0.01 -0.06 0.03 -0.04 2.12 2.06 2obgA1 VAL 240 HG13 -0.22 -0.03 -0.29 -0.04 0.97 0.39 2obgA1 VAL 240 HG23 -0.15 0.06 -0.06 -0.04 0.95 0.77 2obgA1 ASN 241 H -0.04 0.15 0.14 -0.55 8.53 8.23 2obgA1 ASN 241 HA -0.06 0.13 0.63 -0.75 4.76 4.71 2obgA1 ASN 241 HB2 -0.05 0.09 0.13 -0.04 2.88 3.02 2obgA1 ASN 241 HB3 -0.06 -0.16 0.24 -0.04 2.79 2.77 2obgA1 ASN 241 HD21 -0.06 0.02 -0.04 -0.04 7.03 6.90 2obgA1 ASN 241 HD22 -0.05 0.00 -0.01 -0.04 7.74 7.64 2obgA1 TYR 242 H -0.07 0.33 0.20 -0.55 8.29 8.20 2obgA1 TYR 242 HA -0.19 0.20 1.03 -0.75 4.56 4.84 2obgA1 TYR 242 HB2 0.07 0.10 0.02 -0.04 3.06 3.21 2obgA1 TYR 242 HB3 0.09 -0.03 -0.18 -0.04 2.98 2.81 2obgA1 TYR 242 HD2 -0.14 0.25 -0.16 -0.04 7.15 7.06 2obgA1 TYR 242 HE2 -0.39 -0.04 -0.14 -0.04 6.85 6.24 2obgA1 GLY 243 H -0.68 0.55 0.33 -0.55 8.43 8.09 2obgA1 GLY 243 HA2 -0.44 0.12 0.72 -0.51 4.01 3.90 2obgA1 GLY 243 HA3 -0.66 0.07 0.34 -0.51 4.01 3.26 2obgA1 VAL 244 H -0.12 0.23 0.14 -0.55 8.24 7.94 2obgA1 VAL 244 HA 0.05 0.32 1.01 -0.75 4.13 4.75 2obgA1 VAL 244 HB -0.24 -0.12 0.12 -0.04 2.12 1.83 2obgA1 VAL 244 HG13 0.13 0.00 -0.11 -0.04 0.97 0.95 2obgA1 VAL 244 HG23 -0.40 -0.01 -0.21 -0.04 0.95 0.28 2obgA1 THR 245 H 0.07 0.71 0.30 -0.55 8.28 8.82 2obgA1 THR 245 HA 0.01 0.12 0.91 -0.75 4.39 4.68 2obgA1 THR 245 HB 0.11 -0.04 -0.34 -0.04 4.32 4.01 2obgA1 THR 245 HG23 -0.12 0.12 -0.17 -0.04 1.22 1.00 2obgA1 VAL 246 H -0.05 0.11 0.15 -0.55 8.24 7.90 2obgA1 VAL 246 HA -0.04 0.02 0.53 -0.75 4.13 3.89 2obgA1 VAL 246 HB -0.04 -0.05 0.13 -0.04 2.12 2.11 2obgA1 VAL 246 HG13 -0.07 0.02 -0.04 -0.04 0.97 0.84 2obgA1 VAL 246 HG23 -0.05 0.06 0.01 -0.04 0.95 0.93 2obgA1 LEU 247 H -0.05 0.09 0.17 -0.55 8.37 8.03 2obgA1 LEU 247 HA -0.15 0.06 0.49 -0.75 4.35 3.99 2obgA1 LEU 247 HB2 -0.02 0.04 0.03 -0.04 1.64 1.65 2obgA1 LEU 247 HB3 -0.03 0.04 -0.00 -0.04 1.64 1.61 2obgA1 LEU 247 HG -0.04 -0.06 0.00 -0.04 1.64 1.50 2obgA1 LEU 247 HD13 -0.01 0.02 -0.16 -0.04 0.93 0.73 2obgA1 LEU 247 HD23 -0.06 -0.01 -0.27 -0.04 0.89 0.50 2obgA1 PRO 248 HA -0.19 0.25 0.24 -0.51 4.44 4.23 2obgA1 PRO 248 HB2 -1.07 -0.05 -0.26 -0.04 2.28 0.86 2obgA1 PRO 248 HB3 -0.44 -0.08 -0.62 -0.04 2.02 0.85 2obgA1 PRO 248 HG2 -1.54 -0.04 -0.11 -0.04 2.03 0.30 2obgA1 PRO 248 HG3 -0.57 0.17 -0.14 -0.04 2.03 1.45 2obgA1 PRO 248 HD2 -0.55 0.02 0.06 -0.04 3.68 3.17 2obgA1 PRO 248 HD3 -0.40 0.11 0.12 -0.04 3.65 3.44 2obgA1 THR 249 H -0.04 0.67 0.40 -0.55 8.28 8.77 2obgA1 THR 249 HA 0.11 0.25 0.62 -0.75 4.39 4.61 2obgA1 THR 249 HB 0.02 -0.04 -0.37 -0.04 4.32 3.88 2obgA1 THR 249 HG23 -0.02 0.05 -0.13 -0.04 1.22 1.08 2obgA1 PHE 250 H 0.14 1.02 0.17 -0.55 8.34 9.12 2obgA1 PHE 250 HA -0.05 -0.09 0.62 -0.75 4.62 4.35 2obgA1 PHE 250 HB2 -0.16 0.04 -0.03 -0.04 3.15 2.95 2obgA1 PHE 250 HB3 -0.14 0.14 0.07 -0.04 3.06 3.10 2obgA1 PHE 250 HD2 -0.39 -0.03 -0.02 -0.04 7.28 6.80 2obgA1 PHE 250 HE2 -0.33 -0.05 -0.12 -0.04 7.38 6.84 2obgA1 PHE 250 HZ -0.07 0.04 -0.22 -0.04 7.32 7.03 2obgA1 LYS 251 H -0.46 0.10 0.07 -0.55 8.42 7.57 2obgA1 LYS 251 HA -0.32 0.02 0.30 -0.75 4.32 3.57 2obgA1 LYS 251 HB2 -0.53 0.20 0.06 -0.04 1.87 1.56 2obgA1 LYS 251 HB3 -0.30 0.03 0.23 -0.04 1.79 1.71 2obgA1 LYS 251 HG2 -0.43 0.02 0.03 -0.04 1.46 1.04 2obgA1 LYS 251 HG3 -1.30 -0.07 -0.04 -0.04 1.46 0.01 2obgA1 LYS 251 HD2 -0.52 -0.01 -0.05 -0.04 1.69 1.07 2obgA1 LYS 251 HD3 -0.67 0.04 -0.09 -0.04 1.68 0.93 2obgA1 LYS 251 HE2 -0.14 -0.02 0.02 -0.04 2.99 2.81 2obgA1 LYS 251 HE3 -0.20 0.03 0.03 -0.04 2.99 2.80 2obgA1 GLY 252 H -0.10 -0.01 -0.24 -0.55 8.43 7.53 2obgA1 GLY 252 HA2 -0.05 -0.02 0.22 -0.51 4.01 3.65 2obgA1 GLY 252 HA3 -0.07 0.12 0.43 -0.51 4.01 3.98 2obgA1 GLN 253 H -0.06 0.23 -0.76 -0.55 8.47 7.33 2obgA1 GLN 253 HA -0.02 0.19 0.66 -0.75 4.36 4.43 2obgA1 GLN 253 HB2 -0.00 -0.04 -0.11 -0.04 2.15 1.96 2obgA1 GLN 253 HB3 -0.02 0.25 0.04 -0.04 2.02 2.25 2obgA1 GLN 253 HG2 -0.09 0.08 -0.09 -0.04 2.40 2.26 2obgA1 GLN 253 HG3 -0.05 -0.07 -0.03 -0.04 2.39 2.21 2obgA1 GLN 253 HE21 -0.04 -0.07 -0.05 -0.04 6.97 6.77 2obgA1 GLN 253 HE22 -0.07 0.25 0.05 -0.04 7.69 7.88 2obgA1 PRO 254 HA 0.02 -0.04 0.40 -0.51 4.44 4.30 2obgA1 PRO 254 HB2 -0.02 0.23 -0.02 -0.04 2.28 2.42 2obgA1 PRO 254 HB3 -0.02 -0.06 0.10 -0.04 2.02 2.00 2obgA1 PRO 254 HG2 -0.02 0.15 0.09 -0.04 2.03 2.21 2obgA1 PRO 254 HG3 -0.03 -0.01 0.11 -0.04 2.03 2.06 2obgA1 PRO 254 HD2 -0.02 0.10 0.26 -0.04 3.68 3.98 2obgA1 PRO 254 HD3 -0.02 0.10 0.22 -0.04 3.65 3.91 2obgA1 SER 255 H 0.06 0.14 0.05 -0.55 8.46 8.16 2obgA1 SER 255 HA 0.03 0.14 0.57 -0.75 4.49 4.48 2obgA1 SER 255 HB2 0.07 -0.07 -0.03 -0.04 3.95 3.88 2obgA1 SER 255 HB3 0.09 -0.15 -0.20 -0.04 3.93 3.62 2obgA1 LYS 256 H -0.10 0.36 0.12 -0.55 8.42 8.24 2obgA1 LYS 256 HA -0.05 0.34 0.70 -0.75 4.32 4.55 2obgA1 LYS 256 HB2 -0.14 -0.12 0.03 -0.04 1.87 1.60 2obgA1 LYS 256 HB3 -0.05 -0.09 -0.05 -0.04 1.79 1.56 2obgA1 LYS 256 HG2 -0.04 0.32 -0.15 -0.04 1.46 1.55 2obgA1 LYS 256 HG3 -0.05 0.12 -0.27 -0.04 1.46 1.21 2obgA1 LYS 256 HD2 -0.02 0.12 -0.07 -0.04 1.69 1.67 2obgA1 LYS 256 HD3 -0.03 -0.02 -0.15 -0.04 1.68 1.43 2obgA1 LYS 256 HE2 0.01 -0.12 -0.17 -0.04 2.99 2.67 2obgA1 LYS 256 HE3 -0.01 0.11 -0.05 -0.04 2.99 2.99 2obgA1 PRO 257 HA -0.11 0.01 0.55 -0.51 4.44 4.38 2obgA1 PRO 257 HB2 -0.02 -0.02 0.02 -0.04 2.28 2.21 2obgA1 PRO 257 HB3 -0.05 -0.04 0.04 -0.04 2.02 1.92 2obgA1 PRO 257 HG2 -0.01 0.07 -0.11 -0.04 2.03 1.94 2obgA1 PRO 257 HG3 -0.02 0.08 -0.07 -0.04 2.03 1.99 2obgA1 PRO 257 HD2 -0.04 0.30 0.08 -0.04 3.68 3.98 2obgA1 PRO 257 HD3 -0.03 0.07 -0.30 -0.04 3.65 3.35 2obgA1 PHE 258 H -0.08 0.06 0.18 -0.55 8.34 7.95 2obgA1 PHE 258 HA 0.14 0.44 0.70 -0.75 4.62 5.15 2obgA1 PHE 258 HB2 0.12 -0.08 0.14 -0.04 3.15 3.29 2obgA1 PHE 258 HB3 0.29 -0.04 -0.01 -0.04 3.06 3.25 2obgA1 PHE 258 HD2 0.24 0.09 -0.03 -0.04 7.28 7.54 2obgA1 PHE 258 HE2 -0.06 -0.03 -0.05 -0.04 7.38 7.20 2obgA1 PHE 258 HZ -1.25 -0.06 -0.06 -0.04 7.32 5.92 2obgA1 VAL 259 H 0.35 0.35 0.34 -0.55 8.24 8.73 2obgA1 VAL 259 HA 0.22 0.32 1.07 -0.75 4.13 4.98 2obgA1 VAL 259 HB 0.20 -0.14 -0.02 -0.04 2.12 2.12 2obgA1 VAL 259 HG13 0.24 -0.00 -0.15 -0.04 0.97 1.01 2obgA1 VAL 259 HG23 0.08 0.12 -0.29 -0.04 0.95 0.82 2obgA1 GLY 260 H 0.20 0.74 0.38 -0.55 8.43 9.21 2obgA1 GLY 260 HA2 0.36 0.09 0.93 -0.51 4.01 4.89 2obgA1 GLY 260 HA3 0.18 -0.02 0.34 -0.51 4.01 3.99 2obgA1 VAL 261 H 0.40 0.10 0.18 -0.55 8.24 8.37 2obgA1 VAL 261 HA -0.03 0.40 1.17 -0.75 4.13 4.92 2obgA1 VAL 261 HB -0.33 -0.05 0.10 -0.04 2.12 1.80 2obgA1 VAL 261 HG13 -0.18 0.05 -0.15 -0.04 0.97 0.65 2obgA1 VAL 261 HG23 -0.18 0.02 -0.21 -0.04 0.95 0.53 2obgA1 LEU 262 H -0.03 0.40 0.14 -0.55 8.37 8.33 2obgA1 LEU 262 HA -0.11 -0.01 0.46 -0.75 4.35 3.93 2obgA1 LEU 262 HB2 -0.05 0.04 0.04 -0.04 1.64 1.63 2obgA1 LEU 262 HB3 0.01 -0.13 0.19 -0.04 1.64 1.67 2obgA1 LEU 262 HG -0.03 0.04 -0.08 -0.04 1.64 1.53 2obgA1 LEU 262 HD13 0.20 0.02 -0.21 -0.04 0.93 0.90 2obgA1 LEU 262 HD23 -0.06 0.01 -0.22 -0.04 0.89 0.58 2obgA1 SER 263 H -0.18 0.69 0.34 -0.55 8.46 8.76 2obgA1 SER 263 HA -0.03 0.21 0.94 -0.75 4.49 4.85 2obgA1 SER 263 HB2 -0.64 0.01 -0.04 -0.04 3.95 3.24 2obgA1 SER 263 HB3 -0.00 0.01 -0.23 -0.04 3.93 3.67 2obgA1 ALA 264 H 0.03 0.76 0.25 -0.55 8.40 8.90 2obgA1 ALA 264 HA -0.45 0.25 0.96 -0.75 4.34 4.35 2obgA1 ALA 264 HB3 -0.50 -0.02 0.03 -0.04 1.41 0.89 2obgA1 GLY 265 H 0.11 0.72 0.33 -0.55 8.43 9.04 2obgA1 GLY 265 HA2 0.06 0.13 0.90 -0.51 4.01 4.59 2obgA1 GLY 265 HA3 -0.24 0.07 0.35 -0.51 4.01 3.67 2obgA1 ILE 266 H -0.03 0.31 0.17 -0.55 8.25 8.15 2obgA1 ILE 266 HA -0.07 0.22 1.16 -0.75 4.18 4.74 2obgA1 ILE 266 HB 0.01 0.01 0.04 -0.04 1.89 1.91 2obgA1 ILE 266 HG12 0.02 0.00 -0.21 -0.04 1.49 1.26 2obgA1 ILE 266 HG13 0.11 -0.05 -0.21 -0.04 1.21 1.02 2obgA1 ILE 266 HG23 -0.02 0.07 -0.03 -0.04 0.93 0.90 2obgA1 ILE 266 HD13 0.11 -0.00 -0.15 -0.04 0.88 0.80 2obgA1 ASN 267 H -0.06 0.66 0.24 -0.55 8.53 8.82 2obgA1 ASN 267 HA 0.03 0.18 0.57 -0.75 4.76 4.78 2obgA1 ASN 267 HB2 -0.03 0.13 0.08 -0.04 2.88 3.02 2obgA1 ASN 267 HB3 -0.07 -0.15 0.21 -0.04 2.79 2.73 2obgA1 ASN 267 HD21 -0.28 0.18 -0.04 -0.04 7.03 6.86 2obgA1 ASN 267 HD22 -0.16 0.40 -0.07 -0.04 7.74 7.87 2obgA1 ALA 268 H -0.04 0.65 0.10 -0.55 8.40 8.57 2obgA1 ALA 268 HA -0.04 0.02 0.39 -0.75 4.34 3.95 2obgA1 ALA 268 HB3 -0.06 -0.01 -0.21 -0.04 1.41 1.09 2obgA1 ALA 269 H -0.10 0.09 -0.21 -0.55 8.40 7.63 2obgA1 ALA 269 HA -0.08 0.11 0.45 -0.75 4.34 4.06 2obgA1 ALA 269 HB3 -0.12 0.02 0.03 -0.04 1.41 1.30 2obgA1 SER 270 H -0.07 0.20 -0.57 -0.55 8.46 7.48 2obgA1 SER 270 HA -0.07 0.13 0.29 -0.75 4.49 4.08 2obgA1 SER 270 HB2 -0.08 0.08 0.14 -0.04 3.95 4.04 2obgA1 SER 270 HB3 -0.05 0.17 0.08 -0.04 3.93 4.09 2obgA1 PRO 271 HA -0.03 0.20 0.79 -0.51 4.44 4.89 2obgA1 PRO 271 HB2 -0.02 -0.03 0.08 -0.04 2.28 2.27 2obgA1 PRO 271 HB3 -0.03 0.07 0.14 -0.04 2.02 2.16 2obgA1 PRO 271 HG2 -0.03 -0.00 0.06 -0.04 2.03 2.01 2obgA1 PRO 271 HG3 -0.04 0.12 0.09 -0.04 2.03 2.16 2obgA1 PRO 271 HD2 -0.05 -0.02 0.19 -0.04 3.68 3.76 2obgA1 PRO 271 HD3 -0.06 0.28 0.21 -0.04 3.65 4.04 2obgA1 ASN 272 H -0.03 0.15 -0.17 -0.55 8.53 7.93 2obgA1 ASN 272 HA -0.00 0.21 0.84 -0.75 4.76 5.05 2obgA1 ASN 272 HB2 -0.04 -0.00 0.13 -0.04 2.88 2.93 2obgA1 ASN 272 HB3 -0.00 -0.05 0.17 -0.04 2.79 2.87 2obgA1 ASN 272 HD21 -0.01 0.06 -0.06 -0.04 7.03 6.98 2obgA1 ASN 272 HD22 0.00 -0.01 -0.05 -0.04 7.74 7.65 2obgA1 LYS 273 H -0.01 0.33 -0.46 -0.55 8.42 7.73 2obgA1 LYS 273 HA -0.00 0.07 0.21 -0.75 4.32 3.85 2obgA1 LYS 273 HB2 0.00 0.00 0.02 -0.04 1.87 1.85 2obgA1 LYS 273 HB3 0.01 0.01 -0.05 -0.04 1.79 1.72 2obgA1 LYS 273 HG2 -0.02 -0.00 -0.04 -0.04 1.46 1.36 2obgA1 LYS 273 HG3 -0.02 0.24 -0.05 -0.04 1.46 1.58 2obgA1 LYS 273 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.58 2obgA1 LYS 273 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.53 2obgA1 LYS 273 HE2 -0.02 -0.09 0.05 -0.04 2.99 2.88 2obgA1 LYS 273 HE3 -0.03 0.11 0.05 -0.04 2.99 3.08 2obgA1 GLU 274 H 0.02 0.16 -0.15 -0.55 8.60 8.09 2obgA1 GLU 274 HA 0.04 0.12 0.54 -0.75 4.29 4.24 2obgA1 GLU 274 HB2 0.03 0.01 0.04 -0.04 2.09 2.13 2obgA1 GLU 274 HB3 0.04 0.03 -0.02 -0.04 1.99 2.00 2obgA1 LEU 275 H 0.05 0.11 -0.22 -0.55 8.37 7.76 2obgA1 LEU 275 HA 0.19 0.09 0.48 -0.75 4.35 4.35 2obgA1 LEU 275 HB2 0.05 0.12 0.11 -0.04 1.64 1.87 2obgA1 LEU 275 HB3 0.16 0.03 -0.05 -0.04 1.64 1.74 2obgA1 LEU 275 HG 0.07 -0.08 0.02 -0.04 1.64 1.62 2obgA1 LEU 275 HD13 0.06 0.02 0.01 -0.04 0.93 0.98 2obgA1 LEU 275 HD23 0.16 0.01 -0.01 -0.04 0.89 1.02 2obgA1 ALA 276 H 0.01 0.58 -0.14 -0.55 8.40 8.29 2obgA1 ALA 276 HA -0.08 0.01 0.39 -0.75 4.34 3.91 2obgA1 ALA 276 HB3 -0.03 0.03 -0.03 -0.04 1.41 1.34 2obgA1 LYS 277 H 0.03 0.54 -0.18 -0.55 8.42 8.26 2obgA1 LYS 277 HA 0.01 -0.00 0.43 -0.75 4.32 4.01 2obgA1 LYS 277 HB2 0.04 0.11 0.22 -0.04 1.87 2.20 2obgA1 LYS 277 HB3 0.03 -0.04 -0.06 -0.04 1.79 1.68 2obgA1 LYS 277 HG2 0.15 -0.08 0.04 -0.04 1.46 1.53 2obgA1 LYS 277 HG3 0.07 0.15 0.04 -0.04 1.46 1.67 2obgA1 LYS 277 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.65 2obgA1 LYS 277 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 2obgA1 LYS 277 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 2obgA1 LYS 277 HE3 0.09 -0.07 -0.06 -0.04 2.99 2.90 2obgA1 GLU 278 H 0.09 0.33 -0.58 -0.55 8.60 7.90 2obgA1 GLU 278 HA 0.07 0.02 0.48 -0.75 4.29 4.10 2obgA1 GLU 278 HB2 0.29 0.12 0.08 -0.04 2.09 2.53 2obgA1 GLU 278 HB3 0.29 -0.01 -0.02 -0.04 1.99 2.20 2obgA1 GLU 278 HG2 0.07 -0.07 -0.09 -0.04 2.34 2.21 2obgA1 GLU 278 HG3 0.09 0.27 0.02 -0.04 2.34 2.68 2obgA1 PHE 279 H 0.08 0.59 0.02 -0.55 8.34 8.48 2obgA1 PHE 279 HA -0.13 0.08 0.48 -0.75 4.62 4.29 2obgA1 PHE 279 HB2 -1.16 0.09 0.05 -0.04 3.15 2.08 2obgA1 PHE 279 HB3 -0.33 0.05 0.10 -0.04 3.06 2.84 2obgA1 PHE 279 HD2 -0.59 0.04 -0.20 -0.04 7.28 6.49 2obgA1 PHE 279 HE2 0.01 -0.02 -0.27 -0.04 7.38 7.07 2obgA1 PHE 279 HZ 0.00 0.04 -0.15 -0.04 7.32 7.18 2obgA1 LEU 280 H 0.04 0.59 -0.25 -0.55 8.37 8.20 2obgA1 LEU 280 HA -0.04 -0.04 0.34 -0.75 4.35 3.85 2obgA1 LEU 280 HB2 -0.40 0.11 0.09 -0.04 1.64 1.39 2obgA1 LEU 280 HB3 -0.44 -0.02 -0.04 -0.04 1.64 1.10 2obgA1 LEU 280 HG 0.11 0.10 -0.02 -0.04 1.64 1.78 2obgA1 LEU 280 HD13 -0.03 0.00 -0.16 -0.04 0.93 0.70 2obgA1 LEU 280 HD23 0.21 -0.03 -0.12 -0.04 0.89 0.91 2obgA1 GLU 281 H -0.26 0.59 -0.02 -0.55 8.60 8.36 2obgA1 GLU 281 HA -0.28 0.03 0.33 -0.75 4.29 3.62 2obgA1 GLU 281 HB2 -0.22 0.18 0.21 -0.04 2.09 2.22 2obgA1 GLU 281 HB3 -0.40 -0.05 -0.00 -0.04 1.99 1.50 2obgA1 GLU 281 HG2 -1.36 -0.04 0.04 -0.04 2.34 0.94 2obgA1 GLU 281 HG3 -0.52 0.06 0.11 -0.04 2.34 1.95 2obgA1 ASN 282 H 0.01 0.41 -0.18 -0.55 8.53 8.21 2obgA1 ASN 282 HA -0.04 0.15 0.56 -0.75 4.76 4.68 2obgA1 ASN 282 HB2 0.04 0.14 0.03 -0.04 2.88 3.05 2obgA1 ASN 282 HB3 -0.13 -0.04 0.10 -0.04 2.79 2.69 2obgA1 ASN 282 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.93 2obgA1 ASN 282 HD22 0.08 0.04 0.00 -0.04 7.74 7.83 2obgA1 TYR 283 H -0.02 0.13 -0.43 -0.55 8.29 7.41 2obgA1 TYR 283 HA -0.08 0.13 0.86 -0.75 4.56 4.71 2obgA1 TYR 283 HB2 -0.39 0.15 0.22 -0.04 3.06 3.00 2obgA1 TYR 283 HB3 -0.35 -0.07 -0.02 -0.04 2.98 2.49 2obgA1 TYR 283 HD2 0.10 0.08 -0.17 -0.04 7.15 7.12 2obgA1 TYR 283 HE2 0.08 -0.02 -0.15 -0.04 6.85 6.72 2obgA1 LEU 284 H -0.26 0.65 0.25 -0.55 8.37 8.47 2obgA1 LEU 284 HA -0.15 0.03 0.58 -0.75 4.35 4.06 2obgA1 LEU 284 HB2 -0.29 -0.01 -0.02 -0.04 1.64 1.28 2obgA1 LEU 284 HB3 -0.04 0.06 0.14 -0.04 1.64 1.75 2obgA1 LEU 284 HG 0.08 0.00 -0.27 -0.04 1.64 1.41 2obgA1 LEU 284 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.77 2obgA1 LEU 284 HD23 0.43 -0.01 -0.12 -0.04 0.89 1.15 2obgA1 LEU 285 H -0.01 0.77 0.08 -0.55 8.37 8.65 2obgA1 LEU 285 HA 0.04 0.03 0.48 -0.75 4.35 4.15 2obgA1 LEU 285 HB2 0.23 0.19 0.19 -0.04 1.64 2.21 2obgA1 LEU 285 HB3 0.19 -0.06 0.18 -0.04 1.64 1.91 2obgA1 LEU 285 HG 0.08 -0.07 -0.06 -0.04 1.64 1.55 2obgA1 LEU 285 HD13 0.27 -0.01 -0.11 -0.04 0.93 1.03 2obgA1 LEU 285 HD23 0.08 -0.00 -0.02 -0.04 0.89 0.91 2obgA1 THR 286 H -0.04 0.54 -0.48 -0.55 8.28 7.74 2obgA1 THR 286 HA -0.01 0.20 0.62 -0.75 4.39 4.45 2obgA1 THR 286 HB -0.05 -0.12 0.12 -0.04 4.32 4.22 2obgA1 THR 286 HG23 -0.05 0.05 -0.34 -0.04 1.22 0.84 2obgA1 ASP 287 H -0.03 0.22 0.12 -0.55 8.40 8.16 2obgA1 ASP 287 HA -0.19 0.08 0.45 -0.75 4.63 4.21 2obgA1 ASP 287 HB2 0.00 0.03 0.06 -0.04 2.71 2.76 2obgA1 ASP 287 HB3 0.08 0.06 0.03 -0.04 2.70 2.84 2obgA1 GLU 288 H -0.07 0.09 -0.10 -0.55 8.60 7.97 2obgA1 GLU 288 HA -0.08 0.12 0.55 -0.75 4.29 4.13 2obgA1 GLU 288 HB2 -0.04 0.11 -0.04 -0.04 2.09 2.07 2obgA1 GLU 288 HB3 -0.03 0.05 0.06 -0.04 1.99 2.02 2obgA1 GLU 288 HG2 -0.02 0.07 0.01 -0.04 2.34 2.36 2obgA1 GLU 288 HG3 -0.03 -0.05 -0.00 -0.04 2.34 2.22 2obgA1 GLY 289 H -0.10 0.01 -0.25 -0.55 8.43 7.55 2obgA1 GLY 289 HA2 -0.06 0.03 0.54 -0.51 4.01 4.02 2obgA1 GLY 289 HA3 -0.09 0.31 0.52 -0.51 4.01 4.25 2obgA1 LEU 290 H -0.20 0.58 0.08 -0.55 8.37 8.30 2obgA1 LEU 290 HA -0.10 0.02 0.38 -0.75 4.35 3.90 2obgA1 LEU 290 HB2 -0.55 0.03 0.08 -0.04 1.64 1.15 2obgA1 LEU 290 HB3 -0.13 -0.06 0.03 -0.04 1.64 1.44 2obgA1 LEU 290 HG -0.07 0.25 0.17 -0.04 1.64 1.95 2obgA1 LEU 290 HD13 0.08 -0.03 -0.00 -0.04 0.93 0.93 2obgA1 LEU 290 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.81 2obgA1 GLU 291 H -0.42 0.32 -0.39 -0.55 8.60 7.57 2obgA1 GLU 291 HA -0.13 0.04 0.54 -0.75 4.29 3.98 2obgA1 GLU 291 HB2 -0.31 0.13 0.16 -0.04 2.09 2.04 2obgA1 GLU 291 HB3 -0.12 0.04 0.13 -0.04 1.99 2.00 2obgA1 GLU 291 HG2 0.03 -0.01 -0.15 -0.04 2.34 2.17 2obgA1 GLU 291 HG3 0.16 -0.04 0.03 -0.04 2.34 2.45 2obgA1 ALA 292 H -0.09 0.46 -0.18 -0.55 8.40 8.05 2obgA1 ALA 292 HA -0.01 0.02 0.39 -0.75 4.34 3.98 2obgA1 ALA 292 HB3 -0.02 0.05 0.13 -0.04 1.41 1.54 2obgA1 VAL 293 H -0.05 0.38 -0.30 -0.55 8.24 7.72 2obgA1 VAL 293 HA -0.03 -0.07 0.56 -0.75 4.13 3.84 2obgA1 VAL 293 HB -0.03 0.11 0.06 -0.04 2.12 2.22 2obgA1 VAL 293 HG13 -0.05 0.03 -0.03 -0.04 0.97 0.88 2obgA1 VAL 293 HG23 -0.03 0.04 -0.13 -0.04 0.95 0.79 2obgA1 ASN 294 H -0.00 0.46 -0.20 -0.55 8.53 8.25 2obgA1 ASN 294 HA 0.05 0.07 0.25 -0.75 4.76 4.37 2obgA1 ASN 294 HB2 0.17 0.12 0.16 -0.04 2.88 3.29 2obgA1 ASN 294 HB3 0.17 0.07 0.12 -0.04 2.79 3.11 2obgA1 ASN 294 HD21 0.10 -0.04 -0.01 -0.04 7.03 7.04 2obgA1 ASN 294 HD22 0.14 0.08 -0.18 -0.04 7.74 7.74 2obgA1 LYS 295 H 0.02 0.52 -0.26 -0.55 8.42 8.15 2obgA1 LYS 295 HA 0.03 0.04 0.43 -0.75 4.32 4.07 2obgA1 LYS 295 HB2 0.03 0.11 0.06 -0.04 1.87 2.03 2obgA1 LYS 295 HB3 0.00 0.01 -0.01 -0.04 1.79 1.75 2obgA1 ASP 296 H -0.02 0.23 -0.28 -0.55 8.40 7.78 2obgA1 ASP 296 HA -0.05 0.03 0.52 -0.75 4.63 4.38 2obgA1 ASP 296 HB2 -0.06 0.03 0.18 -0.04 2.71 2.82 2obgA1 ASP 296 HB3 -0.07 0.11 0.28 -0.04 2.70 2.98 2obgA1 LYS 297 H -0.04 0.47 0.08 -0.55 8.42 8.38 2obgA1 LYS 297 HA -0.01 0.21 0.52 -0.75 4.32 4.29 2obgA1 LYS 297 HB2 -0.06 -0.21 -0.20 -0.04 1.87 1.35 2obgA1 LYS 297 HB3 -0.02 0.06 -0.09 -0.04 1.79 1.70 2obgA1 LYS 297 HG2 -0.02 -0.01 0.07 -0.04 1.46 1.46 2obgA1 LYS 297 HG3 -0.06 0.18 -0.09 -0.04 1.46 1.45 2obgA1 LYS 297 HD2 -0.03 0.26 -0.16 -0.04 1.69 1.71 2obgA1 LYS 297 HD3 -0.03 -0.06 -0.04 -0.04 1.68 1.51 2obgA1 LYS 297 HE2 -0.15 -0.02 -0.11 -0.04 2.99 2.67 2obgA1 LYS 297 HE3 -0.17 -0.14 -0.35 -0.04 2.99 2.29 2obgA1 PRO 298 HA 0.06 0.05 0.41 -0.51 4.44 4.45 2obgA1 PRO 298 HB2 0.07 -0.06 0.06 -0.04 2.28 2.31 2obgA1 PRO 298 HB3 0.08 -0.00 0.12 -0.04 2.02 2.18 2obgA1 PRO 298 HG2 0.07 -0.01 0.08 -0.04 2.03 2.13 2obgA1 PRO 298 HG3 0.06 0.14 0.09 -0.04 2.03 2.28 2obgA1 PRO 298 HD2 0.03 0.04 0.15 -0.04 3.68 3.86 2obgA1 PRO 298 HD3 0.02 0.24 0.14 -0.04 3.65 4.01 2obgA1 LEU 299 H 0.07 0.15 0.20 -0.55 8.37 8.25 2obgA1 LEU 299 HA 0.01 0.10 0.54 -0.75 4.35 4.25 2obgA1 LEU 299 HB2 0.09 0.08 -0.02 -0.04 1.64 1.75 2obgA1 LEU 299 HB3 0.05 -0.06 -0.01 -0.04 1.64 1.58 2obgA1 LEU 299 HG 0.04 0.10 -0.06 -0.04 1.64 1.68 2obgA1 LEU 299 HD13 0.07 -0.00 -0.02 -0.04 0.93 0.93 2obgA1 LEU 299 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 2obgA1 GLY 300 H 0.06 0.00 -0.24 -0.55 8.43 7.71 2obgA1 GLY 300 HA2 0.07 -0.01 0.27 -0.51 4.01 3.83 2obgA1 GLY 300 HA3 -0.01 0.11 0.72 -0.51 4.01 4.32 2obgA1 ALA 301 H 0.04 0.16 0.21 -0.55 8.40 8.26 2obgA1 ALA 301 HA 0.06 0.04 0.57 -0.75 4.34 4.25 2obgA1 ALA 301 HB3 0.05 0.08 0.08 -0.04 1.41 1.57 2obgA1 VAL 302 H 0.08 0.14 0.18 -0.55 8.24 8.10 2obgA1 VAL 302 HA 0.06 0.17 1.09 -0.75 4.13 4.69 2obgA1 VAL 302 HB 0.12 0.04 0.16 -0.04 2.12 2.39 2obgA1 VAL 302 HG13 0.15 0.05 -0.16 -0.04 0.97 0.97 2obgA1 VAL 302 HG23 0.21 0.00 -0.09 -0.04 0.95 1.03 2obgA1 ALA 303 H 0.02 0.58 0.03 -0.55 8.40 8.49 2obgA1 ALA 303 HA 0.11 0.06 0.41 -0.75 4.34 4.16 2obgA1 ALA 303 HB3 -0.16 0.04 -0.18 -0.04 1.41 1.07 2obgA1 LEU 304 H 0.06 0.09 -0.15 -0.55 8.37 7.83 2obgA1 LEU 304 HA -0.08 0.25 0.56 -0.75 4.35 4.32 2obgA1 LEU 304 HB2 0.01 0.10 0.03 -0.04 1.64 1.74 2obgA1 LEU 304 HB3 0.08 -0.11 0.08 -0.04 1.64 1.66 2obgA1 LEU 304 HG 0.01 -0.24 -0.14 -0.04 1.64 1.23 2obgA1 LEU 304 HD13 -0.08 0.10 -0.02 -0.04 0.93 0.89 2obgA1 LEU 304 HD23 0.02 -0.02 -0.32 -0.04 0.89 0.54 2obgA1 LYS 305 H -0.26 0.68 0.44 -0.55 8.42 8.73 2obgA1 LYS 305 HA -0.19 0.03 0.29 -0.75 4.32 3.70 2obgA1 LYS 305 HB2 -0.20 0.02 0.17 -0.04 1.87 1.82 2obgA1 LYS 305 HB3 -0.20 -0.04 0.00 -0.04 1.79 1.51 2obgA1 LYS 305 HG2 -1.58 -0.08 -0.03 -0.04 1.46 -0.26 2obgA1 LYS 305 HG3 -0.72 0.07 -0.06 -0.04 1.46 0.70 2obgA1 LYS 305 HD2 -0.21 0.14 -0.06 -0.04 1.69 1.52 2obgA1 LYS 305 HD3 -0.21 -0.10 -0.03 -0.04 1.68 1.30 2obgA1 LYS 305 HE2 -0.24 -0.14 -0.08 -0.04 2.99 2.48 2obgA1 LYS 305 HE3 -0.25 0.18 -0.52 -0.04 2.99 2.37 2obgA1 SER 306 H -0.04 0.20 -0.12 -0.55 8.46 7.96 2obgA1 SER 306 HA 0.02 0.09 0.30 -0.75 4.49 4.14 2obgA1 SER 306 HB2 0.05 -0.01 -0.05 -0.04 3.95 3.90 2obgA1 SER 306 HB3 0.01 0.06 0.09 -0.04 3.93 4.04 2obgA1 TYR 307 H 0.15 0.20 -0.24 -0.55 8.29 7.85 2obgA1 TYR 307 HA 0.02 0.14 0.70 -0.75 4.56 4.67 2obgA1 TYR 307 HB2 0.01 -0.07 0.01 -0.04 3.06 2.97 2obgA1 TYR 307 HB3 0.02 0.05 0.01 -0.04 2.98 3.03 2obgA1 TYR 307 HD2 0.02 -0.00 -0.03 -0.04 7.15 7.10 2obgA1 TYR 307 HE2 0.02 0.03 -0.05 -0.04 6.85 6.81 2obgA1 GLU 308 H 0.12 0.61 -0.06 -0.55 8.60 8.73 2obgA1 GLU 308 HA -0.01 -0.04 0.57 -0.75 4.29 4.06 2obgA1 GLU 308 HB2 0.21 0.09 -0.00 -0.04 2.09 2.34 2obgA1 GLU 308 HB3 0.27 0.13 0.06 -0.04 1.99 2.41 2obgA1 GLU 308 HG2 0.14 0.08 -0.03 -0.04 2.34 2.50 2obgA1 GLU 308 HG3 0.11 0.01 -0.19 -0.04 2.34 2.22 2obgA1 GLU 309 H 0.06 0.60 -0.15 -0.55 8.60 8.56 2obgA1 GLU 309 HA 0.03 0.03 0.36 -0.75 4.29 3.96 2obgA1 GLU 309 HB2 0.02 0.14 0.02 -0.04 2.09 2.23 2obgA1 GLU 309 HB3 0.02 -0.03 0.02 -0.04 1.99 1.96 2obgA1 GLU 309 HG2 0.07 -0.04 -0.00 -0.04 2.34 2.33 2obgA1 GLU 309 HG3 0.08 0.22 0.04 -0.04 2.34 2.64 2obgA1 GLU 310 H -0.09 0.18 -0.63 -0.55 8.60 7.52 2obgA1 GLU 310 HA -0.06 0.11 0.59 -0.75 4.29 4.18 2obgA1 GLU 310 HB2 -0.10 0.04 0.16 -0.04 2.09 2.15 2obgA1 GLU 310 HB3 -0.31 0.02 0.02 -0.04 1.99 1.68 2obgA1 GLU 310 HG2 0.02 -0.03 0.02 -0.04 2.34 2.31 2obgA1 GLU 310 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.29 2obgA1 LEU 311 H -0.27 0.43 0.07 -0.55 8.37 8.05 2obgA1 LEU 311 HA -0.15 0.04 0.51 -0.75 4.35 4.00 2obgA1 LEU 311 HB2 -0.11 0.05 0.17 -0.04 1.64 1.71 2obgA1 LEU 311 HB3 -0.06 -0.07 0.03 -0.04 1.64 1.50 2obgA1 LEU 311 HG -0.79 0.11 0.08 -0.04 1.64 0.99 2obgA1 LEU 311 HD13 0.01 0.02 -0.00 -0.04 0.93 0.92 2obgA1 LEU 311 HD23 -0.09 -0.02 0.03 -0.04 0.89 0.77 2obgA1 ALA 312 H -0.05 0.54 -0.25 -0.55 8.40 8.10 2obgA1 ALA 312 HA -0.01 -0.01 0.28 -0.75 4.34 3.85 2obgA1 ALA 312 HB3 -0.00 0.03 -0.01 -0.04 1.41 1.38 2obgA1 LYS 313 H -0.05 0.32 -0.70 -0.55 8.42 7.44 2obgA1 LYS 313 HA -0.03 0.02 0.46 -0.75 4.32 4.02 2obgA1 LYS 313 HB2 -0.04 0.25 0.12 -0.04 1.87 2.16 2obgA1 LYS 313 HB3 -0.03 -0.06 -0.04 -0.04 1.79 1.61 2obgA1 LYS 313 HG2 -0.02 -0.06 0.05 -0.04 1.46 1.39 2obgA1 LYS 313 HG3 -0.02 -0.03 0.08 -0.04 1.46 1.44 2obgA1 LYS 313 HD2 -0.02 -0.05 0.05 -0.04 1.69 1.63 2obgA1 LYS 313 HD3 -0.04 0.16 0.12 -0.04 1.68 1.89 2obgA1 LYS 313 HE2 -0.03 -0.07 0.10 -0.04 2.99 2.95 2obgA1 LYS 313 HE3 -0.03 0.01 0.07 -0.04 2.99 3.00 2obgA1 ASP 314 H -0.04 0.53 -0.17 -0.55 8.40 8.17 2obgA1 ASP 314 HA -0.07 0.15 0.76 -0.75 4.63 4.72 2obgA1 ASP 314 HB2 -0.03 0.05 0.15 -0.04 2.71 2.84 2obgA1 ASP 314 HB3 -0.01 0.08 0.27 -0.04 2.70 3.00 2obgA1 PRO 315 HA -0.04 0.11 0.38 -0.51 4.44 4.38 2obgA1 PRO 315 HB2 -0.07 0.06 0.08 -0.04 2.28 2.31 2obgA1 PRO 315 HB3 -0.05 0.08 0.14 -0.04 2.02 2.15 2obgA1 PRO 315 HG2 -0.14 -0.03 0.11 -0.04 2.03 1.94 2obgA1 PRO 315 HG3 -0.08 0.08 0.13 -0.04 2.03 2.11 2obgA1 PRO 315 HD2 -0.10 0.02 0.31 -0.04 3.68 3.87 2obgA1 PRO 315 HD3 -0.07 0.42 0.24 -0.04 3.65 4.20 2obgA1 ARG 316 H -0.18 0.11 -0.35 -0.55 8.46 7.48 2obgA1 ARG 316 HA -0.20 0.18 0.60 -0.75 4.34 4.16 2obgA1 ARG 316 HB2 -0.61 -0.02 0.04 -0.04 1.90 1.27 2obgA1 ARG 316 HB3 -1.55 -0.01 -0.01 -0.04 1.80 0.20 2obgA1 ARG 316 HG2 -0.57 0.00 -0.01 -0.04 1.67 1.06 2obgA1 ARG 316 HG3 -0.41 -0.00 0.04 -0.04 1.67 1.25 2obgA1 ARG 316 HD2 -1.17 -0.03 -0.05 -0.04 3.22 1.93 2obgA1 ARG 316 HD3 -0.65 0.10 -0.03 -0.04 3.22 2.61 2obgA1 ILE 317 H 0.02 0.24 -0.07 -0.55 8.25 7.89 2obgA1 ILE 317 HA 0.31 -0.01 0.47 -0.75 4.18 4.19 2obgA1 ILE 317 HB 0.05 0.29 -0.05 -0.04 1.89 2.14 2obgA1 ILE 317 HG12 0.15 -0.09 0.06 -0.04 1.49 1.57 2obgA1 ILE 317 HG13 0.09 0.10 0.02 -0.04 1.21 1.39 2obgA1 ILE 317 HG23 0.07 -0.03 -0.25 -0.04 0.93 0.68 2obgA1 ILE 317 HD13 0.31 -0.02 -0.06 -0.04 0.88 1.07 2obgA1 ALA 318 H 0.01 0.36 -0.29 -0.55 8.40 7.93 2obgA1 ALA 318 HA 0.01 0.02 0.44 -0.75 4.34 4.06 2obgA1 ALA 318 HB3 -0.01 0.06 0.07 -0.04 1.41 1.49 2obgA1 ALA 319 H 0.02 0.46 -0.24 -0.55 8.40 8.09 2obgA1 ALA 319 HA 0.00 -0.00 0.42 -0.75 4.34 4.01 2obgA1 ALA 319 HB3 0.03 0.08 -0.09 -0.04 1.41 1.39 2obgA1 THR 320 H 0.15 0.47 -0.22 -0.55 8.28 8.13 2obgA1 THR 320 HA 0.07 0.10 0.34 -0.75 4.39 4.15 2obgA1 THR 320 HB 0.12 0.10 0.13 -0.04 4.32 4.63 2obgA1 THR 320 HG23 0.02 0.00 0.02 -0.04 1.22 1.22 2obgA1 MET 321 H 0.04 0.43 -0.29 -0.55 8.47 8.10 2obgA1 MET 321 HA 0.00 -0.01 0.42 -0.75 4.52 4.18 2obgA1 MET 321 HB2 -0.01 -0.02 0.08 -0.04 2.15 2.16 2obgA1 MET 321 HB3 -0.03 0.12 0.12 -0.04 2.03 2.20 2obgA1 MET 321 HG2 -0.18 -0.01 -0.06 -0.04 2.63 2.35 2obgA1 MET 321 HG3 -0.16 0.03 -0.24 -0.04 2.56 2.15 2obgA1 MET 321 HE3 -0.07 -0.01 -0.11 -0.04 2.10 1.86 2obgA1 GLU 322 H -0.02 0.68 -0.05 -0.55 8.60 8.66 2obgA1 GLU 322 HA -0.08 0.01 0.43 -0.75 4.29 3.90 2obgA1 GLU 322 HB2 -0.03 0.02 0.11 -0.04 2.09 2.14 2obgA1 GLU 322 HB3 -0.03 0.04 0.17 -0.04 1.99 2.13 2obgA1 GLU 322 HG2 -0.05 0.02 -0.25 -0.04 2.34 2.02 2obgA1 GLU 322 HG3 -0.05 -0.02 0.02 -0.04 2.34 2.25 2obgA1 ASN 323 H -0.02 0.68 -0.10 -0.55 8.53 8.54 2obgA1 ASN 323 HA -0.05 0.05 0.51 -0.75 4.76 4.51 2obgA1 ASN 323 HB2 -0.00 0.08 0.09 -0.04 2.88 3.01 2obgA1 ASN 323 HB3 -0.02 0.01 0.03 -0.04 2.79 2.77 2obgA1 ASN 323 HD21 -0.01 0.10 0.12 -0.04 7.03 7.21 2obgA1 ASN 323 HD22 0.02 0.04 -0.11 -0.04 7.74 7.65 2obgA1 ALA 324 H -0.04 0.42 -0.35 -0.55 8.40 7.89 2obgA1 ALA 324 HA -0.03 0.02 0.30 -0.75 4.34 3.88 2obgA1 ALA 324 HB3 0.06 -0.01 -0.03 -0.04 1.41 1.38 2obgA1 GLN 325 H -0.22 0.55 -0.18 -0.55 8.47 8.07 2obgA1 GLN 325 HA -0.93 -0.04 0.32 -0.75 4.36 2.95 2obgA1 GLN 325 HB2 -0.19 0.13 0.11 -0.04 2.15 2.15 2obgA1 GLN 325 HB3 -0.24 -0.06 0.03 -0.04 2.02 1.72 2obgA1 GLN 325 HG2 -0.43 -0.12 -0.03 -0.04 2.40 1.78 2obgA1 GLN 325 HG3 -0.24 0.20 0.01 -0.04 2.39 2.32 2obgA1 GLN 325 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 2obgA1 GLN 325 HE22 0.07 -0.08 -0.01 -0.04 7.69 7.62 2obgA1 LYS 326 H -0.15 0.31 -0.32 -0.55 8.42 7.71 2obgA1 LYS 326 HA -0.10 0.04 0.69 -0.75 4.32 4.20 2obgA1 LYS 326 HB2 -0.07 0.07 0.13 -0.04 1.87 1.96 2obgA1 LYS 326 HB3 -0.05 0.00 0.08 -0.04 1.79 1.78 2obgA1 LYS 326 HG2 -0.05 -0.06 0.04 -0.04 1.46 1.34 2obgA1 LYS 326 HG3 -0.08 -0.01 -0.01 -0.04 1.46 1.31 2obgA1 LYS 326 HD2 -0.05 -0.00 -0.11 -0.04 1.69 1.48 2obgA1 LYS 326 HD3 -0.04 0.00 0.01 -0.04 1.68 1.61 2obgA1 LYS 326 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2obgA1 LYS 326 HE3 -0.04 0.00 0.01 -0.04 2.99 2.93 2obgA1 GLY 327 H -0.15 0.16 -0.56 -0.55 8.43 7.34 2obgA1 GLY 327 HA2 -0.05 -0.07 0.35 -0.51 4.01 3.73 2obgA1 GLY 327 HA3 -0.04 0.09 0.29 -0.51 4.01 3.84 2obgA1 GLU 328 H 0.02 0.61 -0.01 -0.55 8.60 8.68 2obgA1 GLU 328 HA 0.08 0.09 0.75 -0.75 4.29 4.45 2obgA1 GLU 328 HB2 0.09 0.11 -0.09 -0.04 2.09 2.15 2obgA1 GLU 328 HB3 0.02 -0.01 -0.06 -0.04 1.99 1.90 2obgA1 GLU 328 HG2 0.35 0.08 -0.18 -0.04 2.34 2.54 2obgA1 GLU 328 HG3 0.20 -0.01 0.02 -0.04 2.34 2.51 2obgA1 ILE 329 H 0.11 0.17 0.08 -0.55 8.25 8.06 2obgA1 ILE 329 HA 0.19 0.00 0.58 -0.75 4.18 4.19 2obgA1 ILE 329 HB 0.02 -0.03 0.04 -0.04 1.89 1.88 2obgA1 ILE 329 HG12 0.18 0.04 0.02 -0.04 1.49 1.69 2obgA1 ILE 329 HG13 0.05 0.01 -0.00 -0.04 1.21 1.23 2obgA1 ILE 329 HG23 0.05 -0.01 -0.29 -0.04 0.93 0.64 2obgA1 ILE 329 HD13 0.11 -0.02 -0.08 -0.04 0.88 0.85 2obgA1 MET 330 H 0.32 0.48 0.34 -0.55 8.47 9.07 2obgA1 MET 330 HA 0.07 0.08 0.58 -0.75 4.52 4.50 2obgA1 MET 330 HB2 0.27 -0.06 0.03 -0.04 2.15 2.34 2obgA1 MET 330 HB3 0.37 0.01 0.19 -0.04 2.03 2.56 2obgA1 MET 330 HG2 -0.01 -0.14 -0.08 -0.04 2.63 2.36 2obgA1 MET 330 HG3 -0.07 0.21 -0.40 -0.04 2.56 2.27 2obgA1 MET 330 HE3 0.31 -0.03 -0.06 -0.04 2.10 2.28 2obgA1 PRO 331 HA 0.03 0.07 0.57 -0.51 4.44 4.60 2obgA1 PRO 331 HB2 -0.37 -0.05 0.11 -0.04 2.28 1.93 2obgA1 PRO 331 HB3 -0.79 -0.02 0.11 -0.04 2.02 1.27 2obgA1 PRO 331 HG2 -0.26 -0.07 0.12 -0.04 2.03 1.78 2obgA1 PRO 331 HG3 -0.10 0.13 0.11 -0.04 2.03 2.13 2obgA1 PRO 331 HD2 -0.50 -0.01 0.24 -0.04 3.68 3.38 2obgA1 PRO 331 HD3 0.07 0.45 0.35 -0.04 3.65 4.47 2obgA1 ASN 332 H 0.10 0.19 0.17 -0.55 8.53 8.45 2obgA1 ASN 332 HA -0.04 0.22 0.87 -0.75 4.76 5.05 2obgA1 ASN 332 HB2 -0.01 -0.08 0.20 -0.04 2.88 2.94 2obgA1 ASN 332 HB3 -0.09 0.05 -0.07 -0.04 2.79 2.64 2obgA1 ASN 332 HD21 0.34 0.07 -0.04 -0.04 7.03 7.37 2obgA1 ASN 332 HD22 0.13 0.35 0.16 -0.04 7.74 8.35 2obgA1 ILE 333 H -0.15 0.01 -0.19 -0.55 8.25 7.36 2obgA1 ILE 333 HA 0.08 0.23 0.65 -0.75 4.18 4.38 2obgA1 ILE 333 HB -0.24 -0.00 0.11 -0.04 1.89 1.71 2obgA1 ILE 333 HG12 -0.53 -0.02 0.02 -0.04 1.49 0.92 2obgA1 ILE 333 HG13 -0.50 -0.21 -0.08 -0.04 1.21 0.37 2obgA1 ILE 333 HG23 -0.13 0.01 0.04 -0.04 0.93 0.81 2obgA1 ILE 333 HD13 -1.01 0.03 -0.03 -0.04 0.88 -0.18 2obgA1 PRO 334 HA -0.01 0.13 0.38 -0.51 4.44 4.44 2obgA1 PRO 334 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.25 2obgA1 PRO 334 HB3 0.01 0.11 0.11 -0.04 2.02 2.21 2obgA1 PRO 334 HG2 -0.04 -0.01 0.06 -0.04 2.03 2.00 2obgA1 PRO 334 HG3 0.03 0.12 0.05 -0.04 2.03 2.18 2obgA1 PRO 334 HD2 -0.03 0.03 0.23 -0.04 3.68 3.87 2obgA1 PRO 334 HD3 0.09 0.24 0.17 -0.04 3.65 4.11 2obgA1 GLN 335 H -0.19 0.06 -0.40 -0.55 8.47 7.39 2obgA1 GLN 335 HA -0.02 0.13 0.43 -0.75 4.36 4.14 2obgA1 GLN 335 HB2 -0.58 -0.05 0.00 -0.04 2.15 1.48 2obgA1 GLN 335 HB3 -0.11 0.10 0.03 -0.04 2.02 2.00 2obgA1 GLN 335 HG2 -0.12 0.13 0.02 -0.04 2.40 2.39 2obgA1 GLN 335 HG3 -0.05 0.05 0.01 -0.04 2.39 2.36 2obgA1 GLN 335 HE21 -0.12 -0.08 0.02 -0.04 6.97 6.74 2obgA1 GLN 335 HE22 -0.07 0.13 -0.00 -0.04 7.69 7.71 2obgA1 MET 336 H -0.16 0.37 -0.29 -0.55 8.47 7.84 2obgA1 MET 336 HA -0.09 0.01 0.46 -0.75 4.52 4.14 2obgA1 MET 336 HB2 -0.13 0.23 0.04 -0.04 2.15 2.25 2obgA1 MET 336 HB3 -0.31 -0.04 -0.07 -0.04 2.03 1.57 2obgA1 MET 336 HG2 -0.30 -0.13 -0.02 -0.04 2.63 2.13 2obgA1 MET 336 HG3 -0.35 0.29 0.08 -0.04 2.56 2.53 2obgA1 MET 336 HE3 -1.66 0.01 0.03 -0.04 2.10 0.43 2obgA1 SER 337 H 0.04 0.39 -0.31 -0.55 8.46 8.04 2obgA1 SER 337 HA 0.30 -0.00 0.42 -0.75 4.49 4.45 2obgA1 SER 337 HB2 0.14 -0.03 0.10 -0.04 3.95 4.12 2obgA1 SER 337 HB3 0.09 0.09 0.14 -0.04 3.93 4.21 2obgA1 ALA 338 H 0.09 0.31 -0.17 -0.55 8.40 8.07 2obgA1 ALA 338 HA 0.10 0.04 0.55 -0.75 4.34 4.28 2obgA1 ALA 338 HB3 0.10 0.06 0.12 -0.04 1.41 1.65 2obgA1 PHE 339 H 0.16 0.32 -0.11 -0.55 8.34 8.17 2obgA1 PHE 339 HA -0.15 0.04 0.47 -0.75 4.62 4.22 2obgA1 PHE 339 HB2 -0.33 0.02 0.09 -0.04 3.15 2.89 2obgA1 PHE 339 HB3 -0.50 0.16 0.24 -0.04 3.06 2.91 2obgA1 PHE 339 HD2 -1.05 0.04 -0.05 -0.04 7.28 6.18 2obgA1 PHE 339 HE2 -0.87 0.03 -0.13 -0.04 7.38 6.37 2obgA1 PHE 339 HZ -2.82 0.04 -0.13 -0.04 7.32 4.37 2obgA1 TRP 340 H 0.11 0.62 -0.06 -0.55 7.97 8.10 2obgA1 TRP 340 HA -0.09 -0.03 0.32 -0.75 4.62 4.06 2obgA1 TRP 340 HB2 0.08 0.12 0.16 -0.04 3.23 3.55 2obgA1 TRP 340 HB3 0.05 -0.05 0.01 -0.04 3.23 3.20 2obgA1 TRP 340 HD1 0.03 -0.01 -0.12 -0.04 7.22 7.08 2obgA1 TRP 340 HE1 -0.07 0.02 -0.06 -0.04 10.20 10.05 2obgA1 TRP 340 HE3 0.07 -0.02 -0.03 -0.04 7.59 7.57 2obgA1 TRP 340 HZ2 -0.24 0.02 -0.02 -0.04 7.44 7.16 2obgA1 TRP 340 HZ3 0.39 -0.00 -0.30 -0.04 7.13 7.17 2obgA1 TRP 340 HH2 -0.05 0.03 -0.03 -0.04 7.19 7.10 2obgA1 TYR 341 H 0.33 0.49 -0.08 -0.55 8.29 8.49 2obgA1 TYR 341 HA 0.08 -0.01 0.42 -0.75 4.56 4.30 2obgA1 TYR 341 HB2 0.08 -0.01 0.15 -0.04 3.06 3.24 2obgA1 TYR 341 HB3 0.06 0.12 0.19 -0.04 2.98 3.31 2obgA1 TYR 341 HD2 0.03 0.02 -0.08 -0.04 7.15 7.08 2obgA1 TYR 341 HE2 0.02 0.00 -0.03 -0.04 6.85 6.80 2obgA1 ALA 342 H 0.16 0.57 -0.12 -0.55 8.40 8.45 2obgA1 ALA 342 HA -0.04 0.04 0.47 -0.75 4.34 4.04 2obgA1 ALA 342 HB3 0.04 0.00 0.13 -0.04 1.41 1.54 2obgA1 VAL 343 H -0.23 0.68 -0.00 -0.55 8.24 8.14 2obgA1 VAL 343 HA -0.11 0.01 0.53 -0.75 4.13 3.80 2obgA1 VAL 343 HB -0.51 0.09 0.09 -0.04 2.12 1.75 2obgA1 VAL 343 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.83 2obgA1 VAL 343 HG23 -0.91 0.01 0.03 -0.04 0.95 0.04 2obgA1 ARG 344 H -0.02 0.69 -0.07 -0.55 8.46 8.51 2obgA1 ARG 344 HA 0.04 -0.02 0.52 -0.75 4.34 4.13 2obgA1 ARG 344 HB2 0.05 -0.02 0.21 -0.04 1.90 2.10 2obgA1 ARG 344 HB3 -0.06 0.09 0.22 -0.04 1.80 2.01 2obgA1 ARG 344 HG2 -0.05 -0.02 -0.10 -0.04 1.67 1.46 2obgA1 ARG 344 HG3 0.00 0.08 0.14 -0.04 1.67 1.85 2obgA1 ARG 344 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.19 2obgA1 ARG 344 HD3 0.01 -0.08 0.12 -0.04 3.22 3.23 2obgA1 THR 345 H -0.18 0.53 -0.11 -0.55 8.28 7.97 2obgA1 THR 345 HA -0.11 -0.01 0.40 -0.75 4.39 3.92 2obgA1 THR 345 HB -0.17 0.16 0.14 -0.04 4.32 4.41 2obgA1 THR 345 HG23 -0.10 -0.03 -0.07 -0.04 1.22 0.98 2obgA1 ALA 346 H -0.06 0.44 -0.24 -0.55 8.40 7.99 2obgA1 ALA 346 HA -0.02 -0.00 0.33 -0.75 4.34 3.89 2obgA1 ALA 346 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 2obgA1 VAL 347 H 0.01 0.61 -0.11 -0.55 8.24 8.19 2obgA1 VAL 347 HA 0.02 -0.03 0.36 -0.75 4.13 3.72 2obgA1 VAL 347 HB 0.05 0.13 0.11 -0.04 2.12 2.37 2obgA1 VAL 347 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 2obgA1 VAL 347 HG23 0.10 0.05 0.02 -0.04 0.95 1.08 2obgA1 ILE 348 H -0.01 0.53 -0.08 -0.55 8.25 8.13 2obgA1 ILE 348 HA -0.02 0.04 0.38 -0.75 4.18 3.84 2obgA1 ILE 348 HB -0.03 0.10 0.13 -0.04 1.89 2.05 2obgA1 ILE 348 HG12 -0.01 -0.03 0.05 -0.04 1.49 1.45 2obgA1 ILE 348 HG13 -0.01 0.08 0.11 -0.04 1.21 1.36 2obgA1 ILE 348 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 2obgA1 ILE 348 HD13 -0.02 -0.01 -0.00 -0.04 0.88 0.80 2obgA1 ASN 349 H -0.02 0.57 -0.26 -0.55 8.53 8.28 2obgA1 ASN 349 HA -0.02 0.01 0.42 -0.75 4.76 4.42 2obgA1 ASN 349 HB2 -0.02 0.17 0.13 -0.04 2.88 3.12 2obgA1 ASN 349 HB3 -0.01 -0.11 -0.08 -0.04 2.79 2.55 2obgA1 ASN 349 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 2obgA1 ASN 349 HD22 -0.02 -0.02 -0.08 -0.04 7.74 7.58 2obgA1 ALA 350 H -0.01 0.58 -0.12 -0.55 8.40 8.31 2obgA1 ALA 350 HA -0.01 0.26 0.53 -0.75 4.34 4.36 2obgA1 ALA 350 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.38 2obgA1 ALA 351 H -0.02 0.72 0.00 -0.55 8.40 8.56 2obgA1 ALA 351 HA -0.02 0.00 0.41 -0.75 4.34 3.98 2obgA1 ALA 351 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.41 2obgA1 SER 352 H -0.02 0.32 -0.35 -0.55 8.46 7.87 2obgA1 SER 352 HA -0.02 0.09 0.69 -0.75 4.49 4.50 2obgA1 SER 352 HB2 -0.02 -0.05 0.09 -0.04 3.95 3.92 2obgA1 SER 352 HB3 -0.01 -0.06 0.10 -0.04 3.93 3.92 2obgA1 GLY 353 H -0.02 0.30 -0.44 -0.55 8.43 7.73 2obgA1 GLY 353 HA2 -0.01 0.08 0.31 -0.51 4.01 3.87 2obgA1 GLY 353 HA3 -0.01 0.07 0.53 -0.51 4.01 4.08 2obgA1 ARG 354 H -0.01 0.16 -0.15 -0.55 8.46 7.91 2obgA1 ARG 354 HA -0.01 0.06 0.47 -0.75 4.34 4.12 2obgA1 ARG 354 HB2 -0.01 0.02 0.09 -0.04 1.90 1.96 2obgA1 ARG 354 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.72 2obgA1 ARG 354 HG2 -0.01 -0.01 -0.01 -0.04 1.67 1.60 2obgA1 ARG 354 HG3 -0.01 0.02 -0.07 -0.04 1.67 1.57 2obgA1 ARG 354 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2obgA1 ARG 354 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2obgA1 GLN 355 H -0.01 0.53 -0.03 -0.55 8.47 8.41 2obgA1 GLN 355 HA -0.00 0.12 0.63 -0.75 4.36 4.35 2obgA1 GLN 355 HB2 -0.01 -0.04 -0.25 -0.04 2.15 1.82 2obgA1 GLN 355 HB3 -0.00 -0.05 -0.09 -0.04 2.02 1.83 2obgA1 GLN 355 HG2 -0.00 0.07 -0.04 -0.04 2.40 2.39 2obgA1 GLN 355 HG3 -0.01 -0.02 -0.38 -0.04 2.39 1.94 2obgA1 GLN 355 HE21 0.00 0.03 -0.07 -0.04 6.97 6.89 2obgA1 GLN 355 HE22 0.00 -0.01 -0.07 -0.04 7.69 7.58 2obgA1 THR 356 H -0.00 0.10 0.08 -0.55 8.28 7.91 2obgA1 THR 356 HA -0.00 0.23 0.72 -0.75 4.39 4.59 2obgA1 THR 356 HB 0.00 -0.05 0.13 -0.04 4.32 4.36 2obgA1 THR 356 HG23 -0.00 0.06 0.05 -0.04 1.22 1.29 2obgA1 VAL 357 H -0.00 0.23 0.15 -0.55 8.24 8.07 2obgA1 VAL 357 HA -0.00 0.13 0.43 -0.75 4.13 3.93 2obgA1 VAL 357 HB -0.00 -0.04 0.16 -0.04 2.12 2.20 2obgA1 VAL 357 HG13 -0.00 0.04 -0.05 -0.04 0.97 0.92 2obgA1 VAL 357 HG23 -0.01 0.03 -0.00 -0.04 0.95 0.93 2obgA1 ASP 358 H 0.00 0.11 -0.12 -0.55 8.40 7.84 2obgA1 ASP 358 HA 0.01 0.11 0.34 -0.75 4.63 4.33 2obgA1 ASP 358 HB2 0.01 -0.04 0.07 -0.04 2.71 2.70 2obgA1 ASP 358 HB3 0.01 0.07 -0.02 -0.04 2.70 2.71 2obgA1 GLU 359 H 0.00 0.06 -0.23 -0.55 8.60 7.89 2obgA1 GLU 359 HA 0.01 0.08 0.51 -0.75 4.29 4.13 2obgA1 ALA 360 H 0.00 0.54 -0.25 -0.55 8.40 8.14 2obgA1 ALA 360 HA -0.00 0.08 0.55 -0.75 4.34 4.21 2obgA1 ALA 360 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 2obgA1 LEU 361 H 0.01 0.53 -0.04 -0.55 8.37 8.32 2obgA1 LEU 361 HA 0.01 0.06 0.44 -0.75 4.35 4.11 2obgA1 LEU 361 HB2 0.01 0.05 0.06 -0.04 1.64 1.72 2obgA1 LEU 361 HB3 0.02 0.12 -0.02 -0.04 1.64 1.72 2obgA1 LEU 361 HG 0.01 -0.03 -0.03 -0.04 1.64 1.56 2obgA1 LEU 361 HD13 0.01 0.01 -0.17 -0.04 0.93 0.74 2obgA1 LEU 361 HD23 0.07 0.02 -0.02 -0.04 0.89 0.92 2obgA1 LYS 362 H 0.01 0.38 -0.18 -0.55 8.42 8.07 2obgA1 LYS 362 HA 0.01 0.03 0.57 -0.75 4.32 4.17 2obgA1 LYS 362 HB2 0.01 0.15 0.17 -0.04 1.87 2.16 2obgA1 LYS 362 HB3 0.01 0.02 0.16 -0.04 1.79 1.93 2obgA1 ASP 363 H 0.01 0.44 -0.22 -0.55 8.40 8.08 2obgA1 ASP 363 HA 0.02 0.01 0.33 -0.75 4.63 4.24 2obgA1 ASP 363 HB2 0.01 0.16 0.13 -0.04 2.71 2.97 2obgA1 ASP 363 HB3 0.02 -0.03 0.00 -0.04 2.70 2.65 2obgA1 ALA 364 H 0.00 0.23 -0.51 -0.55 8.40 7.58 2obgA1 ALA 364 HA 0.01 0.06 0.45 -0.75 4.34 4.10 2obgA1 ALA 364 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.33 2obgA1 GLN 365 H 0.01 0.59 -0.15 -0.55 8.47 8.37 2obgA1 GLN 365 HA 0.00 -0.02 0.49 -0.75 4.36 4.08 2obgA1 GLN 365 HB2 0.01 -0.02 0.11 -0.04 2.15 2.21 2obgA1 GLN 365 HB3 0.01 0.13 0.22 -0.04 2.02 2.34 2obgA1 GLN 365 HG2 0.01 0.00 0.00 -0.04 2.40 2.37 2obgA1 GLN 365 HG3 0.02 0.03 -0.13 -0.04 2.39 2.27 2obgA1 GLN 365 HE21 -0.02 0.48 0.18 -0.04 6.97 7.56 2obgA1 GLN 365 HE22 0.02 0.04 0.07 -0.04 7.69 7.78 2obgA1 THR 366 H 0.02 0.62 -0.09 -0.55 8.28 8.28 2obgA1 THR 366 HA 0.03 0.03 0.38 -0.75 4.39 4.07 2obgA1 THR 366 HB 0.03 -0.04 0.05 -0.04 4.32 4.31 2obgA1 THR 366 HG23 0.02 0.11 0.00 -0.04 1.22 1.31 2obgA1 ARG 367 H 0.04 0.23 -0.56 -0.55 8.46 7.62 2obgA1 ARG 367 HA 0.05 0.06 0.65 -0.75 4.34 4.35 2obgA1 ARG 367 HB2 0.06 0.26 0.22 -0.04 1.90 2.40 2obgA1 ARG 367 HB3 0.07 0.03 0.11 -0.04 1.80 1.97 2obgA1 ARG 367 HG2 0.15 -0.04 -0.01 -0.04 1.67 1.73 2obgA1 ARG 367 HG3 0.09 -0.01 0.08 -0.04 1.67 1.78 2obgA1 ARG 367 HD2 0.33 -0.05 -0.01 -0.04 3.22 3.45 2obgA1 ARG 367 HD3 0.12 0.00 -0.00 -0.04 3.22 3.29 2obgA1 ILE 368 H 0.04 0.51 -0.02 -0.55 8.25 8.23 2obgA1 ILE 368 HA 0.08 -0.01 0.41 -0.75 4.18 3.90 2obgA1 ILE 368 HB 0.03 0.07 0.12 -0.04 1.89 2.08 2obgA1 ILE 368 HG12 -0.01 0.36 0.12 -0.04 1.49 1.93 2obgA1 ILE 368 HG13 -0.03 -0.11 0.01 -0.04 1.21 1.04 2obgA1 ILE 368 HG23 0.08 -0.02 -0.07 -0.04 0.93 0.88 2obgA1 ILE 368 HD13 0.01 -0.08 -0.18 -0.04 0.88 0.59 2obgA1 THR 369 H 0.06 0.37 -0.16 -0.55 8.28 7.99 2obgA1 THR 369 HA 0.10 0.13 0.45 -0.75 4.39 4.31 2obgA1 THR 369 HB 0.07 -0.05 0.10 -0.04 4.32 4.40 2obgA1 THR 369 HG23 0.07 -0.01 0.01 -0.04 1.22 1.25 2obgA1 LYS 370 H 0.06 0.12 -0.60 -0.55 8.42 7.44 2obgA1 LYS 370 HA 0.04 -0.11 0.40 -0.75 4.32 3.90 2obgA1 LYS 370 HB2 0.04 0.18 0.22 -0.04 1.87 2.27 2obgA1 LYS 370 HB3 0.04 0.03 0.00 -0.04 1.79 1.83 2obgA1 GLY 1001 H 0.04 -0.01 0.17 -0.55 8.43 8.08 2obgA1 GLY 1001 HA2 0.04 0.02 0.46 -0.51 4.01 4.02 2obgA1 GLY 1001 HA3 0.03 -0.05 0.34 -0.51 4.01 3.82 2obgA1 SER 1002 H 0.04 0.17 0.18 -0.55 8.46 8.31 2obgA1 SER 1002 HA 0.03 0.10 0.77 -0.75 4.49 4.64 2obgA1 SER 1002 HB2 0.06 0.28 -0.19 -0.04 3.95 4.06 2obgA1 SER 1002 HB3 0.08 0.02 -0.02 -0.04 3.93 3.96 2obgA1 SER 1003 H 0.03 0.01 0.15 -0.55 8.46 8.11 2obgA1 SER 1003 HA 0.01 0.36 0.77 -0.75 4.49 4.88 2obgA1 SER 1003 HB2 0.03 -0.22 0.16 -0.04 3.95 3.88 2obgA1 SER 1003 HB3 0.00 0.21 0.03 -0.04 3.93 4.13 2obgA1 VAL 1004 H 0.02 0.86 0.22 -0.55 8.24 8.79 2obgA1 VAL 1004 HA 0.14 -0.12 0.56 -0.75 4.13 3.95 2obgA1 VAL 1004 HB 0.09 0.08 -0.06 -0.04 2.12 2.18 2obgA1 VAL 1004 HG13 0.05 -0.05 -0.09 -0.04 0.97 0.84 2obgA1 VAL 1004 HG23 0.01 0.04 -0.28 -0.04 0.95 0.67 2obgA1 PRO 1005 HA 0.21 0.01 0.29 -0.51 4.44 4.44 2obgA1 PRO 1005 HB2 0.21 0.08 0.04 -0.04 2.28 2.57 2obgA1 PRO 1005 HB3 0.26 0.08 0.07 -0.04 2.02 2.38 2obgA1 PRO 1005 HG2 -0.25 -0.02 -0.12 -0.04 2.03 1.61 2obgA1 PRO 1005 HG3 -0.92 0.06 -0.08 -0.04 2.03 1.05 2obgA1 PRO 1005 HD2 -0.16 0.20 0.30 -0.04 3.68 3.98 2obgA1 PRO 1005 HD3 0.09 0.03 -0.06 -0.04 3.65 3.67 2obgA1 THR 1006 H 0.14 0.08 0.13 -0.55 8.28 8.08 2obgA1 THR 1006 HA 0.05 0.26 0.94 -0.75 4.39 4.89 2obgA1 THR 1006 HB 0.07 0.26 0.01 -0.04 4.32 4.62 2obgA1 THR 1006 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 2obgA1 ASN 1007 H 0.04 0.15 0.14 -0.55 8.53 8.32 2obgA1 ASN 1007 HA 0.04 0.08 0.35 -0.75 4.76 4.48 2obgA1 ASN 1007 HB2 0.03 0.08 0.08 -0.04 2.88 3.03 2obgA1 ASN 1007 HB3 0.03 -0.06 0.10 -0.04 2.79 2.82 2obgA1 ASN 1007 HD21 0.05 -0.01 -0.02 -0.04 7.03 7.02 2obgA1 ASN 1007 HD22 0.07 0.03 -0.27 -0.04 7.74 7.53 2obgA1 LEU 1008 H 0.06 0.03 -0.15 -0.55 8.37 7.76 2obgA1 LEU 1008 HA 0.19 0.34 0.72 -0.75 4.35 4.86 2obgA1 LEU 1008 HB2 0.04 0.00 -0.09 -0.04 1.64 1.55 2obgA1 LEU 1008 HB3 0.03 -0.06 -0.05 -0.04 1.64 1.51 2obgA1 LEU 1008 HG 0.05 -0.04 -0.37 -0.04 1.64 1.24 2obgA1 LEU 1008 HD13 0.17 0.03 -0.14 -0.04 0.93 0.95 2obgA1 LEU 1008 HD23 -0.04 -0.02 -0.27 -0.04 0.89 0.52 2obgA1 GLU 1009 H 0.10 0.59 0.35 -0.55 8.60 9.09 2obgA1 GLU 1009 HA 0.02 0.04 0.63 -0.75 4.29 4.22 2obgA1 GLU 1009 HB2 0.00 0.04 0.01 -0.04 2.09 2.10 2obgA1 GLU 1009 HB3 0.03 0.03 -0.33 -0.04 1.99 1.67 2obgA1 GLU 1009 HG2 0.01 0.11 -0.07 -0.04 2.34 2.36 2obgA1 GLU 1009 HG3 -0.02 -0.03 -0.36 -0.04 2.34 1.90 2obgA1 VAL 1010 H -0.07 0.12 0.13 -0.55 8.24 7.87 2obgA1 VAL 1010 HA -0.15 0.24 0.92 -0.75 4.13 4.38 2obgA1 VAL 1010 HB -0.42 -0.02 0.10 -0.04 2.12 1.75 2obgA1 VAL 1010 HG13 -0.53 -0.00 -0.11 -0.04 0.97 0.29 2obgA1 VAL 1010 HG23 -0.59 -0.01 -0.07 -0.04 0.95 0.24 2obgA1 VAL 1011 H -0.11 0.78 0.37 -0.55 8.24 8.73 2obgA1 VAL 1011 HA -0.07 0.18 0.90 -0.75 4.13 4.38 2obgA1 VAL 1011 HB -0.08 -0.03 0.06 -0.04 2.12 2.04 2obgA1 VAL 1011 HG13 -0.08 0.02 -0.19 -0.04 0.97 0.68 2obgA1 VAL 1011 HG23 -0.10 0.01 -0.14 -0.04 0.95 0.68 2obgA1 ALA 1012 H -0.12 0.23 0.24 -0.55 8.40 8.20 2obgA1 ALA 1012 HA -0.07 0.11 0.44 -0.75 4.34 4.07 2obgA1 ALA 1012 HB3 -0.09 0.05 -0.09 -0.04 1.41 1.23 2obgA1 ALA 1013 H -0.03 0.26 0.10 -0.55 8.40 8.18 2obgA1 ALA 1013 HA -0.06 0.09 0.89 -0.75 4.34 4.51 2obgA1 ALA 1013 HB3 0.01 0.04 -0.02 -0.04 1.41 1.40 2obgA1 THR 1014 H -0.04 0.09 0.15 -0.55 8.28 7.93 2obgA1 THR 1014 HA -0.01 0.20 0.79 -0.75 4.39 4.62 2obgA1 THR 1014 HB -0.02 0.06 0.18 -0.04 4.32 4.51 2obgA1 THR 1014 HG23 -0.04 0.02 0.02 -0.04 1.22 1.18 2obgA1 PRO 1015 HA 0.03 0.23 0.44 -0.51 4.44 4.62 2obgA1 PRO 1015 HB2 0.02 -0.02 0.09 -0.04 2.28 2.32 2obgA1 PRO 1015 HB3 0.02 0.09 0.12 -0.04 2.02 2.21 2obgA1 PRO 1015 HG2 0.00 0.02 0.00 -0.04 2.03 2.01 2obgA1 PRO 1015 HG3 0.00 0.04 0.07 -0.04 2.03 2.11 2obgA1 PRO 1015 HD2 -0.01 0.05 0.20 -0.04 3.68 3.89 2obgA1 PRO 1015 HD3 0.00 0.17 0.19 -0.04 3.65 3.97 2obgA1 THR 1016 H -0.02 -0.04 -0.49 -0.55 8.28 7.19 2obgA1 THR 1016 HA -0.01 0.30 0.70 -0.75 4.39 4.62 2obgA1 THR 1016 HB -0.02 -0.10 0.12 -0.04 4.32 4.27 2obgA1 THR 1016 HG23 0.00 0.04 -0.14 -0.04 1.22 1.08 2obgA1 SER 1017 H -0.04 0.26 -0.07 -0.55 8.46 8.06 2obgA1 SER 1017 HA -0.13 0.34 1.02 -0.75 4.49 4.97 2obgA1 SER 1017 HB2 -0.10 0.11 0.02 -0.04 3.95 3.94 2obgA1 SER 1017 HB3 -0.08 -0.09 -0.15 -0.04 3.93 3.57 2obgA1 LEU 1018 H -0.15 0.67 0.39 -0.55 8.37 8.73 2obgA1 LEU 1018 HA -0.12 0.21 1.03 -0.75 4.35 4.70 2obgA1 LEU 1018 HB2 -0.15 -0.06 0.02 -0.04 1.64 1.41 2obgA1 LEU 1018 HB3 -0.19 0.04 -0.05 -0.04 1.64 1.40 2obgA1 LEU 1018 HG -0.14 -0.05 -0.37 -0.04 1.64 1.04 2obgA1 LEU 1018 HD13 -0.11 -0.01 -0.17 -0.04 0.93 0.61 2obgA1 LEU 1018 HD23 -0.13 0.02 -0.14 -0.04 0.89 0.60 2obgA1 LEU 1019 H -0.12 0.75 0.41 -0.55 8.37 8.87 2obgA1 LEU 1019 HA -0.07 0.26 1.03 -0.75 4.35 4.83 2obgA1 LEU 1019 HB2 -0.09 -0.01 0.09 -0.04 1.64 1.60 2obgA1 LEU 1019 HB3 -0.10 -0.16 0.18 -0.04 1.64 1.52 2obgA1 LEU 1019 HG -0.08 -0.03 0.03 -0.04 1.64 1.52 2obgA1 LEU 1019 HD13 -0.10 0.00 -0.05 -0.04 0.93 0.75 2obgA1 LEU 1019 HD23 -0.09 0.02 -0.01 -0.04 0.89 0.76 2obgA1 ILE 1020 H 0.00 0.64 0.32 -0.55 8.25 8.66 2obgA1 ILE 1020 HA -0.02 0.29 1.22 -0.75 4.18 4.91 2obgA1 ILE 1020 HB 0.18 0.04 -0.03 -0.04 1.89 2.05 2obgA1 ILE 1020 HG12 0.17 0.02 -0.14 -0.04 1.49 1.50 2obgA1 ILE 1020 HG13 0.40 -0.06 -0.14 -0.04 1.21 1.37 2obgA1 ILE 1020 HG23 -0.02 -0.03 -0.29 -0.04 0.93 0.55 2obgA1 ILE 1020 HD13 0.25 -0.01 -0.25 -0.04 0.88 0.83 2obgA1 SER 1021 H 0.04 0.56 0.39 -0.55 8.46 8.90 2obgA1 SER 1021 HA -0.54 0.26 0.90 -0.75 4.49 4.37 2obgA1 SER 1021 HB2 -0.28 0.36 0.14 -0.04 3.95 4.13 2obgA1 SER 1021 HB3 -0.17 -0.08 -0.07 -0.04 3.93 3.56 2obgA1 TRP 1022 H -0.80 0.69 0.34 -0.55 7.97 7.64 2obgA1 TRP 1022 HA -0.04 0.30 0.52 -0.75 4.62 4.65 2obgA1 TRP 1022 HB2 -0.08 -0.01 -0.07 -0.04 3.23 3.03 2obgA1 TRP 1022 HB3 -0.09 -0.05 -0.20 -0.04 3.23 2.85 2obgA1 TRP 1022 HD1 -0.24 0.21 -0.26 -0.04 7.22 6.89 2obgA1 TRP 1022 HE1 -1.30 0.16 -0.09 -0.04 10.20 8.94 2obgA1 TRP 1022 HE3 -0.09 -0.03 -0.57 -0.04 7.59 6.86 2obgA1 TRP 1022 HZ2 -0.21 0.07 -0.34 -0.04 7.44 6.91 2obgA1 TRP 1022 HZ3 -0.02 -0.04 -0.42 -0.04 7.13 6.62 2obgA1 TRP 1022 HH2 0.03 0.03 -0.44 -0.04 7.19 6.76 2obgA1 ASP 1023 H 0.20 0.81 0.24 -0.55 8.40 9.11 2obgA1 ASP 1023 HA 0.06 0.06 0.59 -0.75 4.63 4.58 2obgA1 ASP 1023 HB2 0.06 0.06 0.06 -0.04 2.71 2.85 2obgA1 ASP 1023 HB3 0.10 -0.15 0.18 -0.04 2.70 2.79 2obgA1 ALA 1024 H 0.04 0.13 0.22 -0.55 8.40 8.24 2obgA1 ALA 1024 HA 0.23 0.26 0.75 -0.75 4.34 4.82 2obgA1 ALA 1024 HB3 0.04 0.05 0.15 -0.04 1.41 1.61 2obgA1 SER 1025 H -0.02 0.12 -0.22 -0.55 8.46 7.79 2obgA1 SER 1025 HA -0.14 0.06 0.32 -0.75 4.49 3.98 2obgA1 SER 1025 HB2 -0.50 0.04 0.07 -0.04 3.95 3.52 2obgA1 SER 1025 HB3 -0.52 -0.01 0.04 -0.04 3.93 3.41 2obgA1 TYR 1026 H 0.10 0.14 -0.27 -0.55 8.29 7.70 2obgA1 TYR 1026 HA 0.01 0.16 0.68 -0.75 4.56 4.66 2obgA1 TYR 1026 HB2 0.03 0.07 0.01 -0.04 3.06 3.12 2obgA1 TYR 1026 HB3 -0.10 -0.02 0.10 -0.04 2.98 2.93 2obgA1 TYR 1026 HD2 -0.03 0.01 -0.03 -0.04 7.15 7.06 2obgA1 TYR 1026 HE2 -0.03 0.04 -0.06 -0.04 6.85 6.76 2obgA1 SER 1027 H 0.13 0.44 -0.35 -0.55 8.46 8.13 2obgA1 SER 1027 HA 0.18 0.14 0.26 -0.75 4.49 4.32 2obgA1 SER 1027 HB2 0.18 0.34 0.22 -0.04 3.95 4.65 2obgA1 SER 1027 HB3 0.16 0.08 0.18 -0.04 3.93 4.31 2obgA1 SER 1028 H 0.10 0.07 -0.24 -0.55 8.46 7.84 2obgA1 SER 1028 HA 0.11 0.12 0.46 -0.75 4.49 4.43 2obgA1 SER 1028 HB2 0.06 -0.00 0.02 -0.04 3.95 3.98 2obgA1 SER 1028 HB3 0.05 0.01 0.06 -0.04 3.93 4.02 2obgA1 SER 1029 H 0.15 0.24 -0.23 -0.55 8.46 8.08 2obgA1 SER 1029 HA 0.21 0.08 0.64 -0.75 4.49 4.66 2obgA1 SER 1029 HB2 0.03 0.08 0.06 -0.04 3.95 4.08 2obgA1 SER 1029 HB3 0.14 -0.08 0.09 -0.04 3.93 4.04 2obgA1 VAL 1030 H 0.11 0.32 -0.34 -0.55 8.24 7.79 2obgA1 VAL 1030 HA -0.09 0.20 0.82 -0.75 4.13 4.30 2obgA1 VAL 1030 HB -0.11 0.08 -0.00 -0.04 2.12 2.05 2obgA1 VAL 1030 HG13 -0.80 -0.01 -0.25 -0.04 0.97 -0.12 2obgA1 VAL 1030 HG23 0.07 -0.00 -0.23 -0.04 0.95 0.74 2obgA1 SER 1031 H -0.54 0.56 0.23 -0.55 8.46 8.17 2obgA1 SER 1031 HA -0.81 0.05 0.53 -0.75 4.49 3.51 2obgA1 SER 1031 HB2 -1.63 -0.10 -0.14 -0.04 3.95 2.03 2obgA1 SER 1031 HB3 -0.58 0.16 -0.04 -0.04 3.93 3.44 2obgA1 TYR 1032 H -0.47 0.36 0.17 -0.55 8.29 7.79 2obgA1 TYR 1032 HA -0.11 0.05 0.31 -0.75 4.56 4.05 2obgA1 TYR 1032 HB2 -0.03 0.15 0.03 -0.04 3.06 3.18 2obgA1 TYR 1032 HB3 -0.11 0.09 -0.04 -0.04 2.98 2.89 2obgA1 TYR 1032 HD2 -0.15 0.08 -0.42 -0.04 7.15 6.62 2obgA1 TYR 1032 HE2 -0.36 -0.01 -0.14 -0.04 6.85 6.30 2obgA1 TYR 1033 H 0.29 0.70 0.23 -0.55 8.29 8.96 2obgA1 TYR 1033 HA -0.03 0.27 1.12 -0.75 4.56 5.18 2obgA1 TYR 1033 HB2 0.04 -0.03 0.05 -0.04 3.06 3.07 2obgA1 TYR 1033 HB3 -0.31 -0.00 -0.06 -0.04 2.98 2.56 2obgA1 TYR 1033 HD2 0.06 0.06 -0.21 -0.04 7.15 7.02 2obgA1 TYR 1033 HE2 0.21 0.11 -0.10 -0.04 6.85 7.04 2obgA1 ARG 1034 H 0.20 0.59 0.34 -0.55 8.46 9.03 2obgA1 ARG 1034 HA 0.07 0.18 1.00 -0.75 4.34 4.84 2obgA1 ARG 1034 HB2 0.23 -0.02 -0.03 -0.04 1.90 2.04 2obgA1 ARG 1034 HB3 0.28 -0.07 0.15 -0.04 1.80 2.11 2obgA1 ARG 1034 HG2 -0.02 0.03 -0.25 -0.04 1.67 1.39 2obgA1 ARG 1034 HG3 -0.01 0.04 -0.06 -0.04 1.67 1.60 2obgA1 ARG 1034 HD2 -0.08 -0.01 -0.09 -0.04 3.22 3.00 2obgA1 ARG 1034 HD3 0.04 -0.04 -0.08 -0.04 3.22 3.10 2obgA1 ILE 1035 H -0.31 0.66 0.36 -0.55 8.25 8.41 2obgA1 ILE 1035 HA -0.15 0.31 1.14 -0.75 4.18 4.72 2obgA1 ILE 1035 HB -1.26 -0.04 0.04 -0.04 1.89 0.59 2obgA1 ILE 1035 HG12 -0.29 -0.00 -0.20 -0.04 1.49 0.96 2obgA1 ILE 1035 HG13 -0.40 -0.01 -0.30 -0.04 1.21 0.45 2obgA1 ILE 1035 HG23 -0.09 0.00 -0.20 -0.04 0.93 0.61 2obgA1 ILE 1035 HD13 -0.16 0.01 -0.22 -0.04 0.88 0.46 2obgA1 THR 1036 H 0.01 0.67 0.41 -0.55 8.28 8.82 2obgA1 THR 1036 HA 0.01 0.35 1.14 -0.75 4.39 5.13 2obgA1 THR 1036 HB 0.02 0.02 0.05 -0.04 4.32 4.37 2obgA1 THR 1036 HG23 0.05 -0.01 -0.18 -0.04 1.22 1.04 2obgA1 TYR 1037 H -0.16 0.64 0.33 -0.55 8.29 8.56 2obgA1 TYR 1037 HA 0.10 0.46 0.82 -0.75 4.56 5.18 2obgA1 TYR 1037 HB2 0.14 -0.05 -0.05 -0.04 3.06 3.07 2obgA1 TYR 1037 HB3 0.09 0.04 -0.15 -0.04 2.98 2.92 2obgA1 TYR 1037 HD2 0.13 -0.02 -0.30 -0.04 7.15 6.92 2obgA1 TYR 1037 HE2 0.24 0.03 -0.17 -0.04 6.85 6.92 2obgA1 GLY 1038 H 0.28 0.43 0.26 -0.55 8.43 8.87 2obgA1 GLY 1038 HA2 0.17 0.07 0.50 -0.51 4.01 4.23 2obgA1 GLY 1038 HA3 0.05 0.11 0.28 -0.51 4.01 3.94 2obgA1 GLU 1039 H -0.05 0.13 0.11 -0.55 8.60 8.25 2obgA1 GLU 1039 HA -0.52 0.27 0.69 -0.75 4.29 3.97 2obgA1 GLU 1039 HB2 -0.12 -0.09 0.16 -0.04 2.09 2.00 2obgA1 GLU 1039 HB3 -0.21 0.08 0.10 -0.04 1.99 1.92 2obgA1 GLU 1039 HG2 -0.64 0.06 0.04 -0.04 2.34 1.76 2obgA1 GLU 1039 HG3 -0.23 -0.06 0.08 -0.04 2.34 2.10 2obgA1 THR 1040 H -0.14 0.44 0.13 -0.55 8.28 8.16 2obgA1 THR 1040 HA -0.01 0.06 0.36 -0.75 4.39 4.04 2obgA1 THR 1040 HB -0.04 -0.02 -0.01 -0.04 4.32 4.21 2obgA1 THR 1040 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 2obgA1 GLY 1041 H -0.01 0.14 0.13 -0.55 8.43 8.14 2obgA1 GLY 1041 HA2 -0.01 0.00 0.36 -0.51 4.01 3.86 2obgA1 GLY 1041 HA3 -0.02 0.02 0.32 -0.51 4.01 3.82 2obgA1 GLY 1042 H -0.04 0.29 -1.12 -0.55 8.43 7.02 2obgA1 GLY 1042 HA2 -0.02 0.05 0.50 -0.51 4.01 4.02 2obgA1 GLY 1042 HA3 -0.03 -0.03 0.25 -0.51 4.01 3.69 2obgA1 ASN 1043 H -0.01 0.03 0.14 -0.55 8.53 8.14 2obgA1 ASN 1043 HA -0.00 0.24 0.76 -0.75 4.76 4.99 2obgA1 ASN 1043 HB2 -0.01 0.01 -0.12 -0.04 2.88 2.73 2obgA1 ASN 1043 HB3 -0.01 -0.02 0.00 -0.04 2.79 2.72 2obgA1 ASN 1043 HD21 0.00 -0.04 -0.00 -0.04 7.03 6.94 2obgA1 ASN 1043 HD22 -0.00 0.12 -0.03 -0.04 7.74 7.79 2obgA1 SER 1044 H -0.01 -0.06 0.01 -0.55 8.46 7.86 2obgA1 SER 1044 HA -0.01 0.09 0.52 -0.75 4.49 4.34 2obgA1 SER 1044 HB2 -0.01 -0.05 -0.02 -0.04 3.95 3.83 2obgA1 SER 1044 HB3 -0.00 0.14 0.06 -0.04 3.93 4.08 2obgA1 PRO 1045 HA -0.01 0.03 0.55 -0.51 4.44 4.50 2obgA1 PRO 1045 HB2 -0.02 0.07 0.04 -0.04 2.28 2.33 2obgA1 PRO 1045 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 2obgA1 PRO 1045 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 2obgA1 PRO 1045 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 2obgA1 PRO 1045 HD2 -0.01 0.07 0.21 -0.04 3.68 3.91 2obgA1 PRO 1045 HD3 -0.00 0.09 0.25 -0.04 3.65 3.94 2obgA1 VAL 1046 H -0.02 0.05 0.11 -0.55 8.24 7.83 2obgA1 VAL 1046 HA -0.06 0.03 0.29 -0.75 4.13 3.63 2obgA1 VAL 1046 HB -0.06 0.12 -0.01 -0.04 2.12 2.13 2obgA1 VAL 1046 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 2obgA1 VAL 1046 HG23 -0.01 -0.02 -0.03 -0.04 0.95 0.84 2obgA1 GLN 1047 H -0.32 0.52 0.39 -0.55 8.47 8.52 2obgA1 GLN 1047 HA -0.15 0.11 0.83 -0.75 4.36 4.39 2obgA1 GLN 1047 HB2 -1.63 -0.00 0.16 -0.04 2.15 0.64 2obgA1 GLN 1047 HB3 -0.35 -0.01 0.10 -0.04 2.02 1.72 2obgA1 GLN 1047 HG2 -0.17 0.02 0.07 -0.04 2.40 2.28 2obgA1 GLN 1047 HG3 -0.15 -0.02 0.04 -0.04 2.39 2.22 2obgA1 GLN 1047 HE21 0.00 -0.04 0.02 -0.04 6.97 6.91 2obgA1 GLN 1047 HE22 -0.02 0.04 -0.01 -0.04 7.69 7.66 2obgA1 GLU 1048 H -0.01 0.23 0.20 -0.55 8.60 8.47 2obgA1 GLU 1048 HA -0.01 0.33 1.05 -0.75 4.29 4.90 2obgA1 GLU 1048 HB2 -0.04 0.01 -0.26 -0.04 2.09 1.76 2obgA1 GLU 1048 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.89 2obgA1 GLU 1048 HG2 -0.01 -0.03 -0.30 -0.04 2.34 1.96 2obgA1 GLU 1048 HG3 -0.06 0.09 -0.04 -0.04 2.34 2.29 2obgA1 PHE 1049 H -0.23 0.59 0.37 -0.55 8.34 8.51 2obgA1 PHE 1049 HA 0.04 0.08 0.45 -0.75 4.62 4.44 2obgA1 PHE 1049 HB2 0.06 0.01 0.21 -0.04 3.15 3.39 2obgA1 PHE 1049 HB3 0.09 0.04 0.07 -0.04 3.06 3.23 2obgA1 PHE 1049 HD2 0.20 0.04 -0.24 -0.04 7.28 7.24 2obgA1 PHE 1049 HE2 0.12 -0.03 -0.16 -0.04 7.38 7.27 2obgA1 PHE 1049 HZ 0.07 -0.04 -0.24 -0.04 7.32 7.07 2obgA1 THR 1050 H 0.19 0.18 0.22 -0.55 8.28 8.32 2obgA1 THR 1050 HA 0.03 0.25 1.20 -0.75 4.39 5.12 2obgA1 THR 1050 HB 0.10 0.12 0.07 -0.04 4.32 4.56 2obgA1 THR 1050 HG23 -0.09 -0.03 -0.13 -0.04 1.22 0.93 2obgA1 VAL 1051 H 0.25 0.67 0.36 -0.55 8.24 8.97 2obgA1 VAL 1051 HA 0.24 0.14 0.85 -0.75 4.13 4.61 2obgA1 VAL 1051 HB 0.41 -0.04 -0.00 -0.04 2.12 2.45 2obgA1 VAL 1051 HG13 0.48 0.01 -0.09 -0.04 0.97 1.33 2obgA1 VAL 1051 HG23 0.40 0.01 0.00 -0.04 0.95 1.32 2obgA1 PRO 1052 HA 0.14 0.16 0.61 -0.51 4.44 4.84 2obgA1 PRO 1052 HB2 0.14 -0.09 0.09 -0.04 2.28 2.38 2obgA1 PRO 1052 HB3 0.10 0.06 0.18 -0.04 2.02 2.33 2obgA1 PRO 1052 HG2 0.09 0.04 0.14 -0.04 2.03 2.26 2obgA1 PRO 1052 HG3 0.08 0.07 0.14 -0.04 2.03 2.27 2obgA1 PRO 1052 HD2 0.17 0.11 0.28 -0.04 3.68 4.19 2obgA1 PRO 1052 HD3 0.14 0.19 0.24 -0.04 3.65 4.18 2obgA1 GLY 1053 H 0.09 0.36 0.16 -0.55 8.43 8.50 2obgA1 GLY 1053 HA2 -0.00 -0.00 0.09 -0.51 4.01 3.58 2obgA1 GLY 1053 HA3 -0.01 0.39 0.09 -0.51 4.01 3.97 2obgA1 SER 1054 H 0.15 -0.04 -0.29 -0.55 8.46 7.73 2obgA1 SER 1054 HA 0.14 0.10 0.63 -0.75 4.49 4.60 2obgA1 SER 1054 HB2 0.08 0.01 0.07 -0.04 3.95 4.07 2obgA1 SER 1054 HB3 0.09 -0.01 0.07 -0.04 3.93 4.04 2obgA1 LYS 1055 H 0.24 0.22 -0.24 -0.55 8.42 8.08 2obgA1 LYS 1055 HA 0.05 0.02 0.37 -0.75 4.32 4.00 2obgA1 LYS 1055 HB2 0.31 0.21 0.08 -0.04 1.87 2.43 2obgA1 LYS 1055 HB3 0.12 0.00 0.13 -0.04 1.79 2.00 2obgA1 LYS 1055 HG2 0.11 -0.10 0.01 -0.04 1.46 1.43 2obgA1 LYS 1055 HG3 0.15 -0.03 0.11 -0.04 1.46 1.64 2obgA1 SER 1056 H -0.23 -0.01 0.24 -0.55 8.46 7.91 2obgA1 SER 1056 HA -1.28 0.12 0.58 -0.75 4.49 3.15 2obgA1 SER 1056 HB2 -0.62 0.18 0.21 -0.04 3.95 3.67 2obgA1 SER 1056 HB3 -0.19 0.05 -0.16 -0.04 3.93 3.58 2obgA1 THR 1057 H -0.42 0.00 0.25 -0.55 8.28 7.56 2obgA1 THR 1057 HA -0.73 0.31 0.87 -0.75 4.39 4.08 2obgA1 THR 1057 HB -0.19 0.03 0.17 -0.04 4.32 4.29 2obgA1 THR 1057 HG23 -0.27 0.01 -0.14 -0.04 1.22 0.78 2obgA1 ALA 1058 H -0.03 0.58 0.33 -0.55 8.40 8.73 2obgA1 ALA 1058 HA 0.12 0.06 0.61 -0.75 4.34 4.37 2obgA1 ALA 1058 HB3 0.56 0.03 -0.17 -0.04 1.41 1.79 2obgA1 THR 1059 H -0.04 0.17 0.16 -0.55 8.28 8.03 2obgA1 THR 1059 HA -0.07 0.32 1.12 -0.75 4.39 5.01 2obgA1 THR 1059 HB -0.14 -0.03 0.07 -0.04 4.32 4.17 2obgA1 THR 1059 HG23 -0.10 -0.00 -0.09 -0.04 1.22 0.99 2obgA1 ILE 1060 H -0.13 0.69 0.30 -0.55 8.25 8.56 2obgA1 ILE 1060 HA -0.32 0.17 0.86 -0.75 4.18 4.14 2obgA1 ILE 1060 HB -0.27 -0.08 0.11 -0.04 1.89 1.62 2obgA1 ILE 1060 HG12 0.01 0.06 -0.17 -0.04 1.49 1.35 2obgA1 ILE 1060 HG13 0.02 -0.04 -0.46 -0.04 1.21 0.69 2obgA1 ILE 1060 HG23 -0.97 0.01 -0.19 -0.04 0.93 -0.26 2obgA1 ILE 1060 HD13 -0.09 -0.01 -0.20 -0.04 0.88 0.54 2obgA1 SER 1061 H -0.20 0.21 0.09 -0.55 8.46 8.01 2obgA1 SER 1061 HA -0.13 0.27 1.07 -0.75 4.49 4.95 2obgA1 SER 1061 HB2 -0.06 -0.02 0.08 -0.04 3.95 3.91 2obgA1 SER 1061 HB3 -0.09 0.00 -0.02 -0.04 3.93 3.78 2obgA1 GLY 1062 H -0.05 0.14 0.18 -0.55 8.43 8.16 2obgA1 GLY 1062 HA2 0.00 -0.01 0.35 -0.51 4.01 3.85 2obgA1 GLY 1062 HA3 0.02 0.05 0.48 -0.51 4.01 4.05 2obgA1 LEU 1063 H -0.07 0.47 -0.03 -0.55 8.37 8.20 2obgA1 LEU 1063 HA 0.03 0.08 0.42 -0.75 4.35 4.12 2obgA1 LEU 1063 HB2 -0.14 -0.01 -0.28 -0.04 1.64 1.17 2obgA1 LEU 1063 HB3 -0.39 -0.05 -0.02 -0.04 1.64 1.14 2obgA1 LEU 1063 HG -0.26 0.05 -0.35 -0.04 1.64 1.04 2obgA1 LEU 1063 HD13 -0.47 -0.02 -0.28 -0.04 0.93 0.11 2obgA1 LEU 1063 HD23 -0.57 -0.01 -0.24 -0.04 0.89 0.03 2obgA1 LYS 1064 H 0.34 0.07 0.10 -0.55 8.42 8.37 2obgA1 LYS 1064 HA 0.09 0.20 0.83 -0.75 4.32 4.69 2obgA1 LYS 1064 HB2 0.22 -0.09 0.04 -0.04 1.87 2.00 2obgA1 LYS 1064 HB3 0.10 0.10 0.01 -0.04 1.79 1.96 2obgA1 LYS 1064 HG2 0.09 0.04 -0.02 -0.04 1.46 1.54 2obgA1 LYS 1064 HG3 0.19 -0.03 -0.06 -0.04 1.46 1.52 2obgA1 PRO 1065 HA 0.06 0.15 0.69 -0.51 4.44 4.83 2obgA1 PRO 1065 HB2 0.03 -0.02 -0.00 -0.04 2.28 2.25 2obgA1 PRO 1065 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 2obgA1 PRO 1065 HG2 0.03 -0.02 0.06 -0.04 2.03 2.06 2obgA1 PRO 1065 HG3 0.03 0.06 -0.02 -0.04 2.03 2.06 2obgA1 PRO 1065 HD2 0.05 0.05 0.20 -0.04 3.68 3.94 2obgA1 PRO 1065 HD3 0.05 0.22 0.26 -0.04 3.65 4.14 2obgA1 GLY 1066 H 0.05 0.12 0.16 -0.55 8.43 8.21 2obgA1 GLY 1066 HA2 0.01 -0.05 0.26 -0.51 4.01 3.72 2obgA1 GLY 1066 HA3 0.02 0.08 0.40 -0.51 4.01 4.00 2obgA1 VAL 1067 H 0.11 0.09 -0.01 -0.55 8.24 7.88 2obgA1 VAL 1067 HA -0.01 0.15 0.82 -0.75 4.13 4.34 2obgA1 VAL 1067 HB 0.19 0.07 -0.08 -0.04 2.12 2.27 2obgA1 VAL 1067 HG13 -0.28 0.02 -0.07 -0.04 0.97 0.60 2obgA1 VAL 1067 HG23 0.03 0.05 -0.31 -0.04 0.95 0.68 2obgA1 ASP 1068 H -0.05 0.16 0.12 -0.55 8.40 8.09 2obgA1 ASP 1068 HA 0.06 0.13 0.57 -0.75 4.63 4.63 2obgA1 ASP 1068 HB2 -0.04 0.03 0.14 -0.04 2.71 2.80 2obgA1 ASP 1068 HB3 -0.01 -0.02 -0.06 -0.04 2.70 2.58 2obgA1 TYR 1069 H 0.24 0.64 0.38 -0.55 8.29 8.99 2obgA1 TYR 1069 HA 0.08 0.16 0.98 -0.75 4.56 5.03 2obgA1 TYR 1069 HB2 0.13 0.09 0.08 -0.04 3.06 3.31 2obgA1 TYR 1069 HB3 0.14 0.00 -0.12 -0.04 2.98 2.96 2obgA1 TYR 1069 HD2 0.15 0.05 -0.24 -0.04 7.15 7.08 2obgA1 TYR 1069 HE2 0.12 0.09 -0.07 -0.04 6.85 6.95 2obgA1 THR 1070 H 0.14 0.75 0.29 -0.55 8.28 8.91 2obgA1 THR 1070 HA 0.10 0.26 1.09 -0.75 4.39 5.08 2obgA1 THR 1070 HB 0.06 0.02 0.08 -0.04 4.32 4.45 2obgA1 THR 1070 HG23 0.03 0.00 -0.22 -0.04 1.22 1.00 2obgA1 ILE 1071 H 0.09 0.71 0.31 -0.55 8.25 8.81 2obgA1 ILE 1071 HA 0.13 0.35 1.06 -0.75 4.18 4.98 2obgA1 ILE 1071 HB 0.05 -0.04 0.09 -0.04 1.89 1.95 2obgA1 ILE 1071 HG12 0.04 -0.00 -0.16 -0.04 1.49 1.33 2obgA1 ILE 1071 HG13 0.17 -0.02 -0.28 -0.04 1.21 1.04 2obgA1 ILE 1071 HG23 0.04 0.01 -0.24 -0.04 0.93 0.69 2obgA1 ILE 1071 HD13 0.10 0.02 -0.19 -0.04 0.88 0.77 2obgA1 THR 1072 H 0.02 0.64 0.34 -0.55 8.28 8.74 2obgA1 THR 1072 HA -0.14 0.34 1.14 -0.75 4.39 4.98 2obgA1 THR 1072 HB -0.06 -0.07 0.02 -0.04 4.32 4.16 2obgA1 THR 1072 HG23 -0.53 -0.00 -0.27 -0.04 1.22 0.38 2obgA1 VAL 1073 H -0.27 0.67 0.33 -0.55 8.24 8.43 2obgA1 VAL 1073 HA -0.22 0.27 1.08 -0.75 4.13 4.51 2obgA1 VAL 1073 HB -0.45 -0.03 0.08 -0.04 2.12 1.67 2obgA1 VAL 1073 HG13 -0.88 0.00 -0.20 -0.04 0.97 -0.15 2obgA1 VAL 1073 HG23 -0.50 0.00 -0.23 -0.04 0.95 0.18 2obgA1 TYR 1074 H 0.09 0.78 0.36 -0.55 8.29 8.98 2obgA1 TYR 1074 HA -0.23 0.19 1.00 -0.75 4.56 4.77 2obgA1 TYR 1074 HB2 -0.00 -0.07 0.18 -0.04 3.06 3.13 2obgA1 TYR 1074 HB3 -0.44 -0.03 -0.02 -0.04 2.98 2.45 2obgA1 TYR 1074 HD2 -0.86 0.14 -0.04 -0.04 7.15 6.35 2obgA1 TYR 1074 HE2 -0.33 -0.01 -0.10 -0.04 6.85 6.38 2obgA1 ALA 1075 H -0.01 0.34 0.17 -0.55 8.40 8.36 2obgA1 ALA 1075 HA -0.09 0.20 1.01 -0.75 4.34 4.71 2obgA1 ALA 1075 HB3 0.15 0.02 -0.10 -0.04 1.41 1.44 2obgA1 TYR 1076 H -0.28 0.70 0.35 -0.55 8.29 8.52 2obgA1 TYR 1076 HA -0.39 0.08 0.92 -0.75 4.56 4.41 2obgA1 TYR 1076 HB2 -1.46 0.12 0.16 -0.04 3.06 1.84 2obgA1 TYR 1076 HB3 -0.76 0.09 0.02 -0.04 2.98 2.30 2obgA1 TYR 1076 HD2 -0.30 0.02 -0.27 -0.04 7.15 6.56 2obgA1 TYR 1076 HE2 -0.05 0.04 -0.16 -0.04 6.85 6.64 2obgA1 SER 1077 H -0.80 0.56 0.40 -0.55 8.46 8.07 2obgA1 SER 1077 HA -0.31 0.38 0.79 -0.75 4.49 4.60 2obgA1 SER 1077 HB2 -0.43 -0.02 0.24 -0.04 3.95 3.70 2obgA1 SER 1077 HB3 -1.48 0.08 0.15 -0.04 3.93 2.64 2obgA1 TYR 1078 H -0.23 0.24 0.20 -0.55 8.29 7.95 2obgA1 TYR 1078 HA -0.40 0.17 0.72 -0.75 4.56 4.30 2obgA1 TYR 1078 HB2 -0.77 0.00 0.13 -0.04 3.06 2.37 2obgA1 TYR 1078 HB3 -0.63 0.00 0.16 -0.04 2.98 2.48 2obgA1 TYR 1078 HD2 -0.17 0.00 0.02 -0.04 7.15 6.96 2obgA1 TYR 1078 HE2 -0.05 0.09 -0.21 -0.04 6.85 6.65 2obgA1 TYR 1079 H -0.44 -0.00 -0.29 -0.55 8.29 7.01 2obgA1 TYR 1079 HA -0.24 0.29 0.85 -0.75 4.56 4.70 2obgA1 TYR 1079 HB2 0.10 -0.02 0.09 -0.04 3.06 3.19 2obgA1 TYR 1079 HB3 0.19 0.05 0.15 -0.04 2.98 3.33 2obgA1 TYR 1079 HD2 0.08 0.03 -0.01 -0.04 7.15 7.20 2obgA1 TYR 1079 HE2 0.06 0.02 -0.02 -0.04 6.85 6.87 2obgA1 TYR 1080 H -0.38 0.21 -0.32 -0.55 8.29 7.25 2obgA1 TYR 1080 HA 0.06 0.05 0.21 -0.75 4.56 4.12 2obgA1 TYR 1080 HB2 0.11 0.16 0.04 -0.04 3.06 3.33 2obgA1 TYR 1080 HB3 0.07 -0.02 0.12 -0.04 2.98 3.12 2obgA1 TYR 1080 HD2 0.09 0.08 -0.20 -0.04 7.15 7.08 2obgA1 TYR 1080 HE2 0.08 -0.01 -0.03 -0.04 6.85 6.86 2obgA1 TYR 1081 H -0.32 0.04 -0.24 -0.55 8.29 7.22 2obgA1 TYR 1081 HA -0.08 0.19 0.78 -0.75 4.56 4.70 2obgA1 TYR 1081 HB2 -0.28 0.06 0.06 -0.04 3.06 2.86 2obgA1 TYR 1081 HB3 -0.07 0.07 -0.10 -0.04 2.98 2.83 2obgA1 TYR 1081 HD2 -0.17 0.25 -0.35 -0.04 7.15 6.84 2obgA1 TYR 1081 HE2 -0.17 0.00 -0.07 -0.04 6.85 6.57 2obgA1 TYR 1082 H -0.63 0.16 0.11 -0.55 8.29 7.38 2obgA1 TYR 1082 HA -0.74 0.20 0.97 -0.75 4.56 4.23 2obgA1 TYR 1082 HB2 -0.39 0.06 -0.04 -0.04 3.06 2.64 2obgA1 TYR 1082 HB3 -1.58 -0.05 -0.14 -0.04 2.98 1.18 2obgA1 TYR 1082 HD2 -0.20 0.13 -0.23 -0.04 7.15 6.81 2obgA1 TYR 1082 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.78 2obgA1 TYR 1083 H -0.11 0.63 0.28 -0.55 8.29 8.54 2obgA1 TYR 1083 HA 0.11 -0.03 0.51 -0.75 4.56 4.40 2obgA1 TYR 1083 HB2 -0.04 0.03 0.08 -0.04 3.06 3.08 2obgA1 TYR 1083 HB3 -0.05 0.04 -0.02 -0.04 2.98 2.91 2obgA1 TYR 1083 HD2 -0.04 0.02 -0.06 -0.04 7.15 7.04 2obgA1 TYR 1083 HE2 -0.02 0.06 -0.15 -0.04 6.85 6.70 2obgA1 SER 1084 H 0.17 0.04 0.16 -0.55 8.46 8.28 2obgA1 SER 1084 HA 0.15 -0.05 0.30 -0.75 4.49 4.14 2obgA1 SER 1084 HB2 0.07 -0.04 0.18 -0.04 3.95 4.12 2obgA1 SER 1084 HB3 0.05 0.05 -0.02 -0.04 3.93 3.97 2obgA1 SER 1085 H 0.13 0.01 0.18 -0.55 8.46 8.24 2obgA1 SER 1085 HA 0.01 -0.01 0.47 -0.75 4.49 4.21 2obgA1 SER 1085 HB2 0.03 0.52 0.35 -0.04 3.95 4.81 2obgA1 SER 1085 HB3 0.00 -0.04 0.09 -0.04 3.93 3.95 2obgA1 PRO 1086 HA -0.20 0.37 0.83 -0.51 4.44 4.92 2obgA1 PRO 1086 HB2 -0.78 -0.00 -0.09 -0.04 2.28 1.36 2obgA1 PRO 1086 HB3 -0.81 -0.05 0.19 -0.04 2.02 1.31 2obgA1 PRO 1086 HG2 -0.35 -0.02 0.02 -0.04 2.03 1.65 2obgA1 PRO 1086 HG3 -0.63 -0.01 0.04 -0.04 2.03 1.39 2obgA1 PRO 1086 HD2 -0.01 -0.03 0.28 -0.04 3.68 3.87 2obgA1 PRO 1086 HD3 0.01 0.16 0.13 -0.04 3.65 3.91 2obgA1 ILE 1087 H -0.25 0.49 0.30 -0.55 8.25 8.24 2obgA1 ILE 1087 HA -0.10 0.13 0.93 -0.75 4.18 4.39 2obgA1 ILE 1087 HB -0.06 0.16 -0.03 -0.04 1.89 1.92 2obgA1 ILE 1087 HG12 -0.03 0.02 -0.16 -0.04 1.49 1.28 2obgA1 ILE 1087 HG13 -0.03 0.01 0.11 -0.04 1.21 1.26 2obgA1 ILE 1087 HG23 -0.12 -0.01 -0.03 -0.04 0.93 0.73 2obgA1 ILE 1087 HD13 0.01 -0.04 0.01 -0.04 0.88 0.83 2obgA1 SER 1088 H -0.07 0.19 0.21 -0.55 8.46 8.25 2obgA1 SER 1088 HA -0.07 0.42 1.07 -0.75 4.49 5.15 2obgA1 SER 1088 HB2 -0.03 0.01 -0.05 -0.04 3.95 3.83 2obgA1 SER 1088 HB3 -0.10 -0.03 -0.12 -0.04 3.93 3.63 2obgA1 ILE 1089 H 0.01 0.66 0.35 -0.55 8.25 8.73 2obgA1 ILE 1089 HA 0.03 0.11 0.69 -0.75 4.18 4.25 2obgA1 ILE 1089 HB 0.07 0.07 0.07 -0.04 1.89 2.06 2obgA1 ILE 1089 HG12 0.03 0.02 -0.15 -0.04 1.49 1.35 2obgA1 ILE 1089 HG13 0.06 -0.08 -0.07 -0.04 1.21 1.07 2obgA1 ILE 1089 HG23 0.03 0.02 -0.13 -0.04 0.93 0.81 2obgA1 ILE 1089 HD13 0.03 0.02 -0.23 -0.04 0.88 0.65 2obgA1 ASN 1090 H 0.06 0.15 0.19 -0.55 8.53 8.38 2obgA1 ASN 1090 HA 0.11 0.40 1.11 -0.75 4.76 5.63 2obgA1 ASN 1090 HB2 0.05 -0.01 0.06 -0.04 2.88 2.94 2obgA1 ASN 1090 HB3 0.06 -0.05 0.05 -0.04 2.79 2.81 2obgA1 ASN 1090 HD21 0.02 0.03 -0.07 -0.04 7.03 6.96 2obgA1 ASN 1090 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 2obgA1 TYR 1091 H 0.19 0.39 0.30 -0.55 8.29 8.62 2obgA1 TYR 1091 HA 0.04 0.05 0.56 -0.75 4.56 4.46 2obgA1 TYR 1091 HB2 0.04 0.09 -0.29 -0.04 3.06 2.86 2obgA1 TYR 1091 HB3 0.06 -0.02 -0.08 -0.04 2.98 2.90 2obgA1 TYR 1091 HD2 0.03 -0.02 -0.21 -0.04 7.15 6.90 2obgA1 TYR 1091 HE2 0.00 0.01 -0.09 -0.04 6.85 6.73 2obgA1 ARG 1092 H -0.45 0.20 0.11 -0.55 8.46 7.78 2obgA1 ARG 1092 HA 0.07 0.41 0.87 -0.75 4.34 4.94 2obgA1 THR 1093 H 0.16 0.44 0.12 -0.55 8.28 8.46 2obgA1 THR 1093 HA 0.15 0.19 0.31 -0.75 4.39 4.29 2obgA1 THR 1093 HB 0.07 0.06 0.08 -0.04 4.32 4.50 2obgA1 THR 1093 HG23 0.07 0.03 -0.21 -0.04 1.22 1.06