============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. PHE 20 1.000 30.134 -4.208 105.816 -99.200 -91.000 TRP 23 1.040 22.250 5.077 100.165 -99.200 -91.000 TRP6 23 1.020 24.243 4.744 98.960 -99.200 -91.000 TYR 25 0.840 15.899 -3.421 100.754 -99.200 -91.000 HIS 26 0.900 12.925 -3.986 106.791 -99.200 -91.000 PHE 36 1.000 17.625 -7.500 114.691 -99.200 -91.000 TYR 45 0.840 20.925 -5.668 99.431 -99.200 -91.000 PHE 51 1.000 21.817 -5.176 123.233 -99.200 -91.000 TYR 79 0.840 23.191 -14.052 110.207 -99.200 -91.000 HIS 84 0.900 19.154 -20.608 109.367 -99.200 -91.000 TRP 101 1.040 24.660 3.701 115.159 -99.200 -91.000 TRP6 101 1.020 22.971 5.228 114.536 -99.200 -91.000 HIS 129 0.900 13.742 9.530 91.380 -99.200 -91.000 HIS 136 0.900 12.264 -8.166 90.524 -99.200 -91.000 TRP 149 1.040 31.872 -10.096 81.373 -99.200 -91.000 TRP6 149 1.020 33.704 -8.742 80.754 -99.200 -91.000 TYR 150 0.840 29.590 -13.941 81.754 -99.200 -91.000 PHE 151 1.000 23.985 -11.640 74.250 -99.200 -91.000 TYR 154 0.840 29.704 -16.209 70.746 -99.200 -91.000 TYR 155 0.840 28.734 -10.926 69.442 -99.200 -91.000 HIS 156 0.900 38.599 -9.936 73.390 -99.200 -91.000 HIS 159 0.900 39.898 -14.745 67.915 -99.200 -91.000 PHE 160 1.000 31.540 -12.481 65.446 -99.200 -91.000 PHE 174 1.000 11.752 8.491 67.862 -99.200 -91.000 TYR 178 0.840 24.549 16.296 61.839 -99.200 -91.000 PHE 179 1.000 26.132 20.712 63.634 -99.200 -91.000 TYR 184 0.840 15.147 11.912 58.262 -99.200 -91.000 TYR 192 0.840 25.949 3.555 58.644 -99.200 -91.000 PHE 204 1.000 30.663 -6.795 69.152 -99.200 -91.000 TYR 210 0.840 17.790 6.230 69.116 -99.200 -91.000 HIS 220 0.900 7.298 -3.661 68.637 -99.200 -91.000 TYR 224 0.840 15.679 -1.703 69.437 -99.200 -91.000 HIS 226 0.900 19.119 -3.465 66.339 -99.200 -91.000 PHE 233 1.000 34.933 -14.531 51.724 -99.200 -91.000 PHE 236 1.000 18.628 -19.507 56.383 -99.200 -91.000 HIS 242 0.900 27.446 -16.337 65.077 -99.200 -91.000 HIS 258 0.900 25.952 -13.633 87.977 -99.200 -91.000 HIS 268 0.900 6.699 -20.841 85.977 -99.200 -91.000 PHE 276 1.000 18.631 -22.590 69.367 -99.200 -91.000 TYR 281 0.840 4.309 -17.195 55.590 -99.200 -91.000 TYR 287 0.840 1.954 -25.698 65.642 -99.200 -91.000 HIS 291 0.900 -1.629 -27.418 66.380 -99.200 -91.000 PHE 300 1.000 -2.405 -16.318 60.714 -99.200 -91.000 TYR 302 0.840 2.333 -19.346 51.339 -99.200 -91.000 PHE 323 1.000 17.837 -20.883 64.605 -99.200 -91.000 HIS 326 0.900 14.166 -21.233 53.677 -99.200 -91.000 PHE 327 1.000 9.248 -15.400 58.380 -99.200 -91.000 PHE 334 1.000 17.133 -2.425 50.722 -99.200 -91.000 TYR 335 0.840 17.915 -6.171 54.954 -99.200 -91.000 HIS 342 0.900 10.580 -22.597 46.467 -99.200 -91.000 TRP 367 1.040 26.427 -13.200 47.078 -99.200 -91.000 TRP6 367 1.020 28.309 -13.766 45.762 -99.200 -91.000 TYR 369 0.840 26.357 -2.422 40.845 -99.200 -91.000 TYR 376 0.840 19.091 -0.068 46.797 -99.200 -91.000 TYR 386 0.840 20.078 3.718 51.181 -99.200 -91.000 TYR 387 0.840 28.064 7.298 48.922 -99.200 -91.000 TRP 388 1.040 26.925 4.596 52.405 -99.200 -91.000 TRP6 388 1.020 26.205 3.006 53.987 -99.200 -91.000 TYR 389 0.840 23.705 -2.311 51.806 -99.200 -91.000 TYR 395 0.840 34.494 -0.663 43.312 -99.200 -91.000 HIS 400 0.900 27.159 -9.524 52.595 -99.200 -91.000 TYR 403 0.840 23.706 -12.408 64.794 -99.200 -91.000 TRP 413 1.040 13.213 -16.639 77.358 -99.200 -91.000 TRP6 413 1.020 15.305 -17.713 77.522 -99.200 -91.000 HIS 419 0.900 3.947 -5.756 82.113 -99.200 -91.000 TYR 426 0.840 16.417 6.564 85.346 -99.200 -91.000 TYR 429 0.840 7.114 3.522 77.862 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m4pB1 THR 11 HA -0.01 -0.03 0.18 -0.75 4.39 3.78 3m4pB1 THR 11 HB -0.01 -0.04 0.10 -0.04 4.32 4.32 3m4pB1 THR 11 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 3m4pB1 PRO 12 HA -0.01 0.03 0.45 -0.51 4.44 4.40 3m4pB1 PRO 12 HB2 -0.01 0.08 -0.06 -0.04 2.28 2.24 3m4pB1 PRO 12 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 3m4pB1 PRO 12 HG2 -0.02 -0.02 0.02 -0.04 2.03 1.97 3m4pB1 PRO 12 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 3m4pB1 PRO 12 HD2 -0.01 0.05 0.15 -0.04 3.68 3.82 3m4pB1 PRO 12 HD3 -0.01 0.14 0.12 -0.04 3.65 3.86 3m4pB1 ILE 13 H -0.01 0.09 0.16 -0.55 8.25 7.94 3m4pB1 ILE 13 HA -0.01 0.10 0.67 -0.75 4.18 4.18 3m4pB1 ILE 13 HB -0.01 -0.03 0.06 -0.04 1.89 1.87 3m4pB1 ILE 13 HG12 -0.01 0.03 0.01 -0.04 1.49 1.49 3m4pB1 ILE 13 HG13 -0.01 0.01 0.06 -0.04 1.21 1.23 3m4pB1 ILE 13 HG23 -0.01 0.04 -0.05 -0.04 0.93 0.87 3m4pB1 ILE 13 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.84 3m4pB1 VAL 14 H -0.02 0.09 0.05 -0.55 8.24 7.82 3m4pB1 VAL 14 HA -0.03 0.09 0.18 -0.75 4.13 3.62 3m4pB1 VAL 14 HB -0.03 -0.03 -0.09 -0.04 2.12 1.93 3m4pB1 VAL 14 HG13 -0.06 0.01 -0.48 -0.04 0.97 0.39 3m4pB1 VAL 14 HG23 -0.03 0.00 -0.07 -0.04 0.95 0.81 3m4pB1 CYS 15 H -0.04 0.53 0.20 -0.55 8.50 8.65 3m4pB1 CYS 15 HA -0.01 0.09 0.65 -0.75 4.58 4.55 3m4pB1 CYS 15 HB2 -0.03 -0.03 0.18 -0.04 2.97 3.05 3m4pB1 CYS 15 HB3 -0.00 0.01 -0.07 -0.04 2.97 2.87 3m4pB1 ASN 16 H 0.00 0.19 0.15 -0.55 8.53 8.33 3m4pB1 ASN 16 HA 0.01 0.20 0.86 -0.75 4.76 5.07 3m4pB1 ASN 16 HB2 0.01 -0.03 0.18 -0.04 2.88 3.01 3m4pB1 ASN 16 HB3 0.02 0.02 0.03 -0.04 2.79 2.82 3m4pB1 ASN 16 HD21 -0.00 0.00 -0.01 -0.04 7.03 6.97 3m4pB1 ASN 16 HD22 0.00 -0.02 0.05 -0.04 7.74 7.73 3m4pB1 ILE 17 H 0.11 0.50 0.29 -0.55 8.25 8.60 3m4pB1 ILE 17 HA 0.08 0.12 0.73 -0.75 4.18 4.36 3m4pB1 ILE 17 HB 0.12 0.02 0.09 -0.04 1.89 2.09 3m4pB1 ILE 17 HG12 0.06 0.01 -0.29 -0.04 1.49 1.22 3m4pB1 ILE 17 HG13 0.29 -0.00 -0.18 -0.04 1.21 1.27 3m4pB1 ILE 17 HG23 0.05 -0.00 -0.24 -0.04 0.93 0.69 3m4pB1 ILE 17 HD13 0.15 0.02 -0.20 -0.04 0.88 0.80 3m4pB1 ARG 18 H 0.07 0.11 0.15 -0.55 8.46 8.24 3m4pB1 ARG 18 HA -0.01 0.19 0.80 -0.75 4.34 4.57 3m4pB1 ARG 18 HB2 -0.05 -0.10 0.16 -0.04 1.90 1.87 3m4pB1 ARG 18 HB3 0.01 0.13 0.13 -0.04 1.80 2.02 3m4pB1 ARG 18 HG2 0.02 0.03 0.10 -0.04 1.67 1.78 3m4pB1 ARG 18 HG3 -0.01 -0.27 -0.10 -0.04 1.67 1.26 3m4pB1 ARG 18 HD2 -0.02 0.03 0.03 -0.04 3.22 3.22 3m4pB1 ARG 18 HD3 0.00 0.07 0.03 -0.04 3.22 3.28 3m4pB1 ASP 19 H -0.26 0.10 0.04 -0.55 8.40 7.73 3m4pB1 ASP 19 HA -0.13 0.14 0.45 -0.75 4.63 4.35 3m4pB1 ASP 19 HB2 -0.15 0.17 -0.06 -0.04 2.71 2.63 3m4pB1 ASP 19 HB3 -0.70 0.01 -0.11 -0.04 2.70 1.86 3m4pB1 ALA 20 H -0.06 -0.05 -0.22 -0.55 8.40 7.52 3m4pB1 ALA 20 HA 0.00 0.17 0.47 -0.75 4.34 4.23 3m4pB1 ALA 20 HB3 -0.01 0.03 0.05 -0.04 1.41 1.45 3m4pB1 ALA 21 H 0.02 -0.03 -0.44 -0.55 8.40 7.41 3m4pB1 ALA 21 HA 0.03 0.11 0.28 -0.75 4.34 4.01 3m4pB1 ALA 21 HB3 0.05 -0.00 0.03 -0.04 1.41 1.44 3m4pB1 GLY 22 H 0.10 0.09 -0.39 -0.55 8.43 7.68 3m4pB1 GLY 22 HA2 0.10 -0.09 0.26 -0.51 4.01 3.78 3m4pB1 GLY 22 HA3 0.17 -0.02 0.22 -0.51 4.01 3.87 3m4pB1 LEU 23 H 0.05 0.07 0.01 -0.55 8.37 7.96 3m4pB1 LEU 23 HA 0.05 0.02 0.26 -0.75 4.35 3.93 3m4pB1 LEU 23 HB2 0.04 0.24 0.06 -0.04 1.64 1.94 3m4pB1 LEU 23 HB3 0.03 -0.01 0.11 -0.04 1.64 1.73 3m4pB1 LEU 23 HG 0.03 -0.06 0.02 -0.04 1.64 1.58 3m4pB1 LEU 23 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.87 3m4pB1 LEU 23 HD23 0.03 -0.00 0.02 -0.04 0.89 0.89 3m4pB1 GLU 24 H 0.03 0.29 0.06 -0.55 8.60 8.44 3m4pB1 GLU 24 HA 0.01 0.09 0.67 -0.75 4.29 4.31 3m4pB1 GLU 24 HB2 0.01 -0.06 -0.04 -0.04 2.09 1.96 3m4pB1 GLU 24 HB3 0.02 0.21 -0.15 -0.04 1.99 2.02 3m4pB1 GLU 24 HG2 0.04 -0.15 -0.08 -0.04 2.34 2.11 3m4pB1 GLU 24 HG3 0.01 0.00 -0.13 -0.04 2.34 2.18 3m4pB1 GLY 25 H 0.00 0.13 0.13 -0.55 8.43 8.15 3m4pB1 GLY 25 HA2 -0.01 0.46 0.76 -0.51 4.01 4.71 3m4pB1 GLY 25 HA3 -0.01 -0.04 0.43 -0.51 4.01 3.88 3m4pB1 LYS 26 H -0.01 0.09 -0.51 -0.55 8.42 7.43 3m4pB1 LYS 26 HA -0.02 0.18 0.52 -0.75 4.32 4.25 3m4pB1 LYS 26 HB2 -0.02 0.03 -0.04 -0.04 1.87 1.80 3m4pB1 LYS 26 HB3 -0.02 -0.04 0.15 -0.04 1.79 1.84 3m4pB1 LYS 26 HG2 -0.01 0.04 -0.10 -0.04 1.46 1.36 3m4pB1 LYS 26 HG3 -0.00 -0.13 -0.07 -0.04 1.46 1.21 3m4pB1 LYS 26 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 3m4pB1 LYS 26 HD3 -0.01 0.03 0.01 -0.04 1.68 1.66 3m4pB1 LYS 26 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 3m4pB1 LYS 26 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 3m4pB1 LEU 27 H -0.03 0.13 0.14 -0.55 8.37 8.07 3m4pB1 LEU 27 HA -0.06 0.22 0.78 -0.75 4.35 4.54 3m4pB1 LEU 27 HB2 -0.03 -0.01 0.06 -0.04 1.64 1.62 3m4pB1 LEU 27 HB3 -0.04 -0.04 -0.09 -0.04 1.64 1.43 3m4pB1 LEU 27 HG -0.04 -0.01 -0.09 -0.04 1.64 1.46 3m4pB1 LEU 27 HD13 -0.03 0.01 -0.16 -0.04 0.93 0.71 3m4pB1 LEU 27 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.70 3m4pB1 VAL 28 H -0.12 0.71 0.44 -0.55 8.24 8.71 3m4pB1 VAL 28 HA -0.14 0.21 0.97 -0.75 4.13 4.42 3m4pB1 VAL 28 HB -0.31 0.01 -0.03 -0.04 2.12 1.75 3m4pB1 VAL 28 HG13 -0.77 -0.01 -0.24 -0.04 0.97 -0.09 3m4pB1 VAL 28 HG23 -0.08 -0.01 -0.34 -0.04 0.95 0.48 3m4pB1 THR 29 H -0.17 0.71 0.28 -0.55 8.28 8.55 3m4pB1 THR 29 HA -0.17 0.25 0.99 -0.75 4.39 4.70 3m4pB1 THR 29 HB -0.04 -0.01 -0.09 -0.04 4.32 4.13 3m4pB1 THR 29 HG23 -0.00 -0.01 -0.28 -0.04 1.22 0.88 3m4pB1 PHE 30 H -0.07 0.71 0.29 -0.55 8.34 8.72 3m4pB1 PHE 30 HA -0.00 0.29 0.99 -0.75 4.62 5.14 3m4pB1 PHE 30 HB2 0.01 -0.02 -0.00 -0.04 3.15 3.10 3m4pB1 PHE 30 HB3 0.00 -0.02 -0.07 -0.04 3.06 2.93 3m4pB1 PHE 30 HD2 0.02 0.19 -0.13 -0.04 7.28 7.31 3m4pB1 PHE 30 HE2 0.02 0.04 -0.33 -0.04 7.38 7.07 3m4pB1 PHE 30 HZ 0.02 0.03 -0.18 -0.04 7.32 7.16 3m4pB1 LYS 31 H 0.11 0.26 0.20 -0.55 8.42 8.44 3m4pB1 LYS 31 HA -0.03 0.35 1.01 -0.75 4.32 4.90 3m4pB1 LYS 31 HB2 -0.02 -0.02 0.16 -0.04 1.87 1.94 3m4pB1 LYS 31 HB3 -0.12 0.02 0.05 -0.04 1.79 1.70 3m4pB1 LYS 31 HG2 -0.03 0.00 0.06 -0.04 1.46 1.44 3m4pB1 LYS 31 HG3 0.01 -0.03 -0.30 -0.04 1.46 1.09 3m4pB1 LYS 31 HD2 0.00 -0.00 -0.05 -0.04 1.69 1.60 3m4pB1 LYS 31 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.59 3m4pB1 LYS 31 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.88 3m4pB1 LYS 31 HE3 -0.00 -0.00 -0.08 -0.04 2.99 2.86 3m4pB1 GLY 32 H -0.22 0.55 0.31 -0.55 8.43 8.52 3m4pB1 GLY 32 HA2 -0.41 0.09 0.57 -0.51 4.01 3.75 3m4pB1 GLY 32 HA3 -0.03 0.02 0.36 -0.51 4.01 3.86 3m4pB1 TRP 33 H 0.33 0.61 0.43 -0.55 7.97 8.80 3m4pB1 TRP 33 HA 0.05 0.34 1.04 -0.75 4.62 5.31 3m4pB1 TRP 33 HB2 0.03 0.00 0.16 -0.04 3.23 3.39 3m4pB1 TRP 33 HB3 0.07 0.03 -0.06 -0.04 3.23 3.24 3m4pB1 TRP 33 HD1 0.05 0.23 -0.30 -0.04 7.22 7.16 3m4pB1 TRP 33 HE1 0.04 0.01 -0.07 -0.04 10.20 10.14 3m4pB1 TRP 33 HE3 -0.02 0.16 0.15 -0.04 7.59 7.83 3m4pB1 TRP 33 HZ2 0.03 -0.01 -0.04 -0.04 7.44 7.38 3m4pB1 TRP 33 HZ3 -0.02 0.04 0.01 -0.04 7.13 7.11 3m4pB1 TRP 33 HH2 0.01 -0.00 -0.03 -0.04 7.19 7.13 3m4pB1 ALA 34 H 0.19 0.75 0.22 -0.55 8.40 9.02 3m4pB1 ALA 34 HA 0.14 0.06 0.55 -0.75 4.34 4.34 3m4pB1 ALA 34 HB3 0.07 -0.00 0.05 -0.04 1.41 1.48 3m4pB1 TYR 35 H 0.34 0.58 0.36 -0.55 8.29 9.03 3m4pB1 TYR 35 HA 0.16 0.05 0.49 -0.75 4.56 4.51 3m4pB1 TYR 35 HB2 0.27 -0.02 0.13 -0.04 3.06 3.41 3m4pB1 TYR 35 HB3 0.26 0.17 0.22 -0.04 2.98 3.59 3m4pB1 TYR 35 HD2 0.12 0.04 0.02 -0.04 7.15 7.28 3m4pB1 TYR 35 HE2 -0.02 -0.04 0.04 -0.04 6.85 6.78 3m4pB1 HIS 36 H 0.21 0.26 0.18 -0.55 8.41 8.52 3m4pB1 HIS 36 HA -0.15 0.18 0.70 -0.75 4.63 4.60 3m4pB1 HIS 36 HB2 -0.43 0.06 -0.12 -0.04 3.26 2.73 3m4pB1 HIS 36 HB3 -0.02 -0.06 0.02 -0.04 3.20 3.09 3m4pB1 HIS 36 HD2 -0.16 0.07 0.08 -0.04 6.97 6.92 3m4pB1 HIS 36 HE1 -0.04 -0.02 -0.08 -0.04 7.75 7.57 3m4pB1 ILE 37 H -0.63 0.26 0.08 -0.55 8.25 7.41 3m4pB1 ILE 37 HA -0.11 0.26 0.96 -0.75 4.18 4.54 3m4pB1 ILE 37 HB -0.13 -0.03 0.05 -0.04 1.89 1.74 3m4pB1 ILE 37 HG12 -0.06 0.01 -0.17 -0.04 1.49 1.24 3m4pB1 ILE 37 HG13 -0.04 -0.12 -0.75 -0.04 1.21 0.25 3m4pB1 ILE 37 HG23 -0.09 0.02 -0.26 -0.04 0.93 0.56 3m4pB1 ILE 37 HD13 -0.03 0.03 -0.48 -0.04 0.88 0.37 3m4pB1 ARG 38 H -0.03 0.71 0.28 -0.55 8.46 8.86 3m4pB1 ARG 38 HA -0.09 0.16 0.94 -0.75 4.34 4.60 3m4pB1 ARG 38 HB2 0.03 0.03 0.03 -0.04 1.90 1.95 3m4pB1 ARG 38 HB3 0.10 -0.01 0.23 -0.04 1.80 2.08 3m4pB1 ARG 38 HG2 0.09 -0.15 -0.11 -0.04 1.67 1.46 3m4pB1 ARG 38 HG3 0.03 0.05 0.00 -0.04 1.67 1.71 3m4pB1 ARG 38 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.16 3m4pB1 ARG 38 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 3m4pB1 LYS 39 H -0.01 0.24 0.03 -0.55 8.42 8.12 3m4pB1 LYS 39 HA 0.03 0.12 0.76 -0.75 4.32 4.47 3m4pB1 LYS 39 HB2 -0.00 -0.02 0.12 -0.04 1.87 1.93 3m4pB1 LYS 39 HB3 0.01 0.05 0.09 -0.04 1.79 1.91 3m4pB1 LYS 39 HG2 -0.02 0.04 -0.06 -0.04 1.46 1.37 3m4pB1 LYS 39 HG3 -0.04 -0.05 -0.16 -0.04 1.46 1.17 3m4pB1 LYS 39 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.59 3m4pB1 LYS 39 HD3 -0.01 0.06 -0.05 -0.04 1.68 1.64 3m4pB1 LYS 39 HE2 -0.02 0.12 -0.02 -0.04 2.99 3.03 3m4pB1 LYS 39 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 3m4pB1 ALA 40 H 0.17 0.25 -0.23 -0.55 8.40 8.04 3m4pB1 ALA 40 HA 0.07 -0.01 0.19 -0.75 4.34 3.83 3m4pB1 ALA 40 HB3 0.18 -0.00 0.04 -0.04 1.41 1.59 3m4pB1 ARG 41 H 0.09 0.54 -0.04 -0.55 8.46 8.49 3m4pB1 ARG 41 HA 0.05 0.18 0.77 -0.75 4.34 4.59 3m4pB1 ARG 41 HB2 0.09 -0.06 0.02 -0.04 1.90 1.92 3m4pB1 ARG 41 HB3 0.06 -0.11 0.13 -0.04 1.80 1.84 3m4pB1 ARG 41 HG2 0.06 0.09 -0.02 -0.04 1.67 1.76 3m4pB1 ARG 41 HG3 0.10 -0.05 -0.49 -0.04 1.67 1.19 3m4pB1 ARG 41 HD2 0.09 0.03 -0.07 -0.04 3.22 3.22 3m4pB1 ARG 41 HD3 0.12 -0.03 -0.07 -0.04 3.22 3.20 3m4pB1 LYS 42 H 0.03 0.14 0.14 -0.55 8.42 8.18 3m4pB1 LYS 42 HA 0.02 0.15 0.40 -0.75 4.32 4.13 3m4pB1 THR 43 H 0.02 -0.01 -0.27 -0.55 8.28 7.47 3m4pB1 THR 43 HA -0.05 0.29 0.56 -0.75 4.39 4.44 3m4pB1 THR 43 HB -0.04 -0.01 -0.08 -0.04 4.32 4.15 3m4pB1 THR 43 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.06 3m4pB1 LEU 44 H 0.04 0.33 -0.45 -0.55 8.37 7.75 3m4pB1 LEU 44 HA 0.10 0.29 0.89 -0.75 4.35 4.88 3m4pB1 LEU 44 HB2 0.32 -0.00 -0.13 -0.04 1.64 1.78 3m4pB1 LEU 44 HB3 0.13 -0.13 0.01 -0.04 1.64 1.61 3m4pB1 LEU 44 HG -0.06 -0.01 -0.37 -0.04 1.64 1.16 3m4pB1 LEU 44 HD13 -0.20 0.06 -0.04 -0.04 0.93 0.71 3m4pB1 LEU 44 HD23 0.15 -0.01 -0.09 -0.04 0.89 0.90 3m4pB1 ILE 45 H -0.14 0.81 0.30 -0.55 8.25 8.68 3m4pB1 ILE 45 HA 0.00 0.14 1.10 -0.75 4.18 4.68 3m4pB1 ILE 45 HB -0.18 -0.05 -0.00 -0.04 1.89 1.63 3m4pB1 ILE 45 HG12 -0.02 0.10 -0.28 -0.04 1.49 1.25 3m4pB1 ILE 45 HG13 -0.04 -0.09 -0.45 -0.04 1.21 0.59 3m4pB1 ILE 45 HG23 -0.10 -0.00 -0.23 -0.04 0.93 0.56 3m4pB1 ILE 45 HD13 -0.06 0.02 -0.12 -0.04 0.88 0.69 3m4pB1 PHE 46 H 0.18 0.75 0.39 -0.55 8.34 9.11 3m4pB1 PHE 46 HA -0.01 0.23 1.03 -0.75 4.62 5.12 3m4pB1 PHE 46 HB2 0.01 -0.05 0.25 -0.04 3.15 3.33 3m4pB1 PHE 46 HB3 0.05 0.01 -0.04 -0.04 3.06 3.04 3m4pB1 PHE 46 HD2 0.04 0.01 -0.06 -0.04 7.28 7.22 3m4pB1 PHE 46 HE2 0.03 -0.00 -0.10 -0.04 7.38 7.27 3m4pB1 PHE 46 HZ 0.01 -0.01 -0.08 -0.04 7.32 7.20 3m4pB1 VAL 47 H 0.03 0.80 0.36 -0.55 8.24 8.88 3m4pB1 VAL 47 HA 0.03 0.22 1.06 -0.75 4.13 4.69 3m4pB1 VAL 47 HB -0.04 -0.03 0.12 -0.04 2.12 2.13 3m4pB1 VAL 47 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.75 3m4pB1 VAL 47 HG23 -0.21 0.01 -0.18 -0.04 0.95 0.53 3m4pB1 GLU 48 H 0.14 0.72 0.28 -0.55 8.60 9.20 3m4pB1 GLU 48 HA 0.21 0.20 0.93 -0.75 4.29 4.87 3m4pB1 GLU 48 HB2 0.36 -0.17 0.27 -0.04 2.09 2.50 3m4pB1 GLU 48 HB3 0.31 0.05 0.02 -0.04 1.99 2.32 3m4pB1 GLU 48 HG2 0.24 0.03 -0.14 -0.04 2.34 2.43 3m4pB1 GLU 48 HG3 0.24 0.00 -0.06 -0.04 2.34 2.48 3m4pB1 LEU 49 H 0.16 0.58 0.27 -0.55 8.37 8.83 3m4pB1 LEU 49 HA 0.16 0.28 0.59 -0.75 4.35 4.62 3m4pB1 LEU 49 HB2 0.11 0.01 -0.02 -0.04 1.64 1.70 3m4pB1 LEU 49 HB3 0.08 -0.05 0.05 -0.04 1.64 1.67 3m4pB1 LEU 49 HG 0.04 0.00 -0.26 -0.04 1.64 1.38 3m4pB1 LEU 49 HD13 0.04 0.02 -0.36 -0.04 0.93 0.58 3m4pB1 LEU 49 HD23 0.11 -0.02 -0.31 -0.04 0.89 0.63 3m4pB1 ARG 50 H 0.16 0.54 0.47 -0.55 8.46 9.08 3m4pB1 ARG 50 HA -0.47 0.25 1.08 -0.75 4.34 4.45 3m4pB1 ARG 50 HB2 -0.19 0.04 0.11 -0.04 1.90 1.82 3m4pB1 ARG 50 HB3 0.10 -0.00 0.27 -0.04 1.80 2.12 3m4pB1 ARG 50 HG2 -0.21 -0.13 -0.18 -0.04 1.67 1.10 3m4pB1 ARG 50 HG3 -0.93 0.05 0.09 -0.04 1.67 0.84 3m4pB1 ARG 50 HD2 -0.18 0.03 -0.01 -0.04 3.22 3.03 3m4pB1 ARG 50 HD3 -0.09 0.06 0.02 -0.04 3.22 3.17 3m4pB1 ASP 51 H -0.24 0.31 0.28 -0.55 8.40 8.20 3m4pB1 ASP 51 HA 0.19 0.26 1.12 -0.75 4.63 5.44 3m4pB1 ASP 51 HB2 -0.00 0.16 0.32 -0.04 2.71 3.14 3m4pB1 ASP 51 HB3 -0.08 0.02 -0.03 -0.04 2.70 2.57 3m4pB1 GLY 52 H -0.20 0.17 0.15 -0.55 8.43 8.00 3m4pB1 GLY 52 HA2 -0.12 0.09 0.36 -0.51 4.01 3.83 3m4pB1 GLY 52 HA3 -0.04 0.20 0.63 -0.51 4.01 4.29 3m4pB1 SER 53 H -0.10 -0.03 -0.31 -0.55 8.46 7.48 3m4pB1 SER 53 HA -0.05 0.27 0.85 -0.75 4.49 4.80 3m4pB1 SER 53 HB2 -0.07 -0.27 -0.03 -0.04 3.95 3.54 3m4pB1 SER 53 HB3 -0.04 0.08 0.13 -0.04 3.93 4.06 3m4pB1 GLY 54 H -0.19 -0.02 0.14 -0.55 8.43 7.82 3m4pB1 GLY 54 HA2 0.02 0.13 0.26 -0.51 4.01 3.90 3m4pB1 GLY 54 HA3 -0.02 0.21 0.56 -0.51 4.01 4.25 3m4pB1 TYR 55 H 0.14 0.74 0.32 -0.55 8.29 8.94 3m4pB1 TYR 55 HA -0.05 0.22 0.97 -0.75 4.56 4.95 3m4pB1 TYR 55 HB2 -0.01 0.00 -0.13 -0.04 3.06 2.89 3m4pB1 TYR 55 HB3 0.03 -0.02 0.02 -0.04 2.98 2.97 3m4pB1 TYR 55 HD2 -0.03 0.04 -0.26 -0.04 7.15 6.86 3m4pB1 TYR 55 HE2 -0.34 0.01 -0.08 -0.04 6.85 6.39 3m4pB1 CYS 56 H 0.13 0.53 0.30 -0.55 8.50 8.92 3m4pB1 CYS 56 HA 0.15 0.12 0.68 -0.75 4.58 4.77 3m4pB1 CYS 56 HB2 -0.05 0.04 -0.11 -0.04 2.97 2.80 3m4pB1 CYS 56 HB3 0.08 -0.08 -0.04 -0.04 2.97 2.90 3m4pB1 GLN 57 H 0.21 0.31 0.23 -0.55 8.47 8.67 3m4pB1 GLN 57 HA 0.19 0.19 0.88 -0.75 4.36 4.86 3m4pB1 GLN 57 HB2 0.24 0.00 0.11 -0.04 2.15 2.46 3m4pB1 GLN 57 HB3 0.28 0.03 0.20 -0.04 2.02 2.49 3m4pB1 GLN 57 HG2 0.32 -0.02 -0.26 -0.04 2.40 2.40 3m4pB1 GLN 57 HG3 0.27 -0.00 -0.09 -0.04 2.39 2.52 3m4pB1 GLN 57 HE21 0.04 0.03 -0.04 -0.04 6.97 6.96 3m4pB1 GLN 57 HE22 0.14 -0.03 -0.07 -0.04 7.69 7.68 3m4pB1 CYS 58 H 0.12 0.83 0.42 -0.55 8.50 9.32 3m4pB1 CYS 58 HA 0.05 0.14 0.95 -0.75 4.58 4.95 3m4pB1 CYS 58 HB2 0.01 -0.04 0.14 -0.04 2.97 3.04 3m4pB1 CYS 58 HB3 0.01 0.00 -0.10 -0.04 2.97 2.83 3m4pB1 VAL 59 H -0.05 0.65 0.28 -0.55 8.24 8.57 3m4pB1 VAL 59 HA -0.33 0.23 1.08 -0.75 4.13 4.35 3m4pB1 VAL 59 HB -0.64 0.01 0.03 -0.04 2.12 1.48 3m4pB1 VAL 59 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 3m4pB1 VAL 59 HG23 -0.15 0.01 0.01 -0.04 0.95 0.78 3m4pB1 ILE 60 H -0.23 0.67 0.35 -0.55 8.25 8.49 3m4pB1 ILE 60 HA -0.05 0.11 0.81 -0.75 4.18 4.29 3m4pB1 ILE 60 HB -0.23 -0.05 0.05 -0.04 1.89 1.61 3m4pB1 ILE 60 HG12 -0.36 -0.02 -0.15 -0.04 1.49 0.91 3m4pB1 ILE 60 HG13 -0.33 0.03 -0.12 -0.04 1.21 0.75 3m4pB1 ILE 60 HG23 -0.05 0.02 -0.18 -0.04 0.93 0.68 3m4pB1 ILE 60 HD13 -1.28 0.01 -0.13 -0.04 0.88 -0.56 3m4pB1 PHE 61 H 0.10 0.30 0.15 -0.55 8.34 8.33 3m4pB1 PHE 61 HA -0.07 0.25 0.94 -0.75 4.62 4.99 3m4pB1 PHE 61 HB2 -0.11 0.01 -0.26 -0.04 3.15 2.75 3m4pB1 PHE 61 HB3 -0.05 0.03 -0.01 -0.04 3.06 2.98 3m4pB1 PHE 61 HD2 -0.04 0.03 0.00 -0.04 7.28 7.23 3m4pB1 PHE 61 HE2 -0.01 -0.03 -0.04 -0.04 7.38 7.26 3m4pB1 PHE 61 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 3m4pB1 GLY 62 H -0.84 0.55 0.24 -0.55 8.43 7.84 3m4pB1 GLY 62 HA2 -0.70 -0.00 0.40 -0.51 4.01 3.20 3m4pB1 GLY 62 HA3 -0.35 0.13 0.70 -0.51 4.01 3.99 3m4pB1 LYS 63 H -0.18 0.16 0.16 -0.55 8.42 8.00 3m4pB1 LYS 63 HA -0.07 0.17 0.37 -0.75 4.32 4.03 3m4pB1 GLU 64 H -0.06 0.06 -0.13 -0.55 8.60 7.92 3m4pB1 GLU 64 HA -0.03 0.10 0.42 -0.75 4.29 4.03 3m4pB1 GLU 64 HB2 -0.03 -0.03 0.09 -0.04 2.09 2.08 3m4pB1 GLU 64 HB3 -0.02 0.04 0.08 -0.04 1.99 2.04 3m4pB1 GLU 64 HG2 -0.03 0.07 -0.12 -0.04 2.34 2.21 3m4pB1 GLU 64 HG3 -0.04 -0.01 0.07 -0.04 2.34 2.32 3m4pB1 LEU 65 H 0.01 0.13 -0.24 -0.55 8.37 7.72 3m4pB1 LEU 65 HA 0.12 0.15 0.63 -0.75 4.35 4.49 3m4pB1 LEU 65 HB2 0.14 0.14 -0.08 -0.04 1.64 1.80 3m4pB1 LEU 65 HB3 0.49 -0.04 0.02 -0.04 1.64 2.07 3m4pB1 LEU 65 HG 0.06 -0.13 -0.05 -0.04 1.64 1.49 3m4pB1 LEU 65 HD13 0.12 0.05 -0.02 -0.04 0.93 1.04 3m4pB1 LEU 65 HD23 0.10 0.05 -0.09 -0.04 0.89 0.91 3m4pB1 CYS 66 H 0.05 0.14 -0.65 -0.55 8.50 7.48 3m4pB1 CYS 66 HA 0.21 0.17 0.64 -0.75 4.58 4.85 3m4pB1 CYS 66 HB2 -0.01 0.01 0.02 -0.04 2.97 2.95 3m4pB1 CYS 66 HB3 0.03 0.08 0.14 -0.04 2.97 3.19 3m4pB1 GLU 67 H 0.06 0.20 -0.30 -0.55 8.60 8.02 3m4pB1 GLU 67 HA 0.01 0.11 0.53 -0.75 4.29 4.20 3m4pB1 GLU 67 HB2 -0.01 0.17 0.17 -0.04 2.09 2.38 3m4pB1 GLU 67 HB3 -0.01 -0.07 0.12 -0.04 1.99 2.00 3m4pB1 GLU 67 HG2 -0.00 -0.14 -0.08 -0.04 2.34 2.08 3m4pB1 GLU 67 HG3 -0.01 0.05 0.06 -0.04 2.34 2.40 3m4pB1 PRO 68 HA 0.05 0.12 0.18 -0.51 4.44 4.28 3m4pB1 PRO 68 HB2 0.02 0.02 -0.00 -0.04 2.28 2.27 3m4pB1 PRO 68 HB3 0.02 0.08 0.13 -0.04 2.02 2.22 3m4pB1 PRO 68 HG2 0.01 -0.03 0.12 -0.04 2.03 2.08 3m4pB1 PRO 68 HG3 0.01 0.06 0.12 -0.04 2.03 2.17 3m4pB1 PRO 68 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 3m4pB1 PRO 68 HD3 0.01 0.25 0.31 -0.04 3.65 4.18 3m4pB1 GLU 69 H 0.02 0.12 -0.15 -0.55 8.60 8.05 3m4pB1 GLU 69 HA 0.02 0.09 0.43 -0.75 4.29 4.07 3m4pB1 GLU 69 HB2 0.00 0.03 0.07 -0.04 2.09 2.16 3m4pB1 GLU 69 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 3m4pB1 GLU 69 HG2 -0.01 -0.07 -0.04 -0.04 2.34 2.18 3m4pB1 GLU 69 HG3 -0.01 0.06 -0.18 -0.04 2.34 2.16 3m4pB1 LYS 70 H 0.02 0.27 -0.27 -0.55 8.42 7.89 3m4pB1 LYS 70 HA -0.00 0.08 0.68 -0.75 4.32 4.33 3m4pB1 LYS 70 HB2 -0.07 -0.07 0.06 -0.04 1.87 1.74 3m4pB1 LYS 70 HB3 0.03 0.14 -0.02 -0.04 1.79 1.90 3m4pB1 LYS 70 HG2 -0.31 -0.05 -0.02 -0.04 1.46 1.04 3m4pB1 LYS 70 HG3 -0.26 -0.03 0.05 -0.04 1.46 1.18 3m4pB1 LYS 70 HD2 -0.41 -0.02 0.02 -0.04 1.69 1.24 3m4pB1 LYS 70 HD3 -0.59 0.06 -0.07 -0.04 1.68 1.04 3m4pB1 LYS 70 HE2 -2.35 0.05 0.04 -0.04 2.99 0.68 3m4pB1 LYS 70 HE3 -1.27 -0.14 0.04 -0.04 2.99 1.58 3m4pB1 VAL 71 H 0.13 0.36 -0.18 -0.55 8.24 8.00 3m4pB1 VAL 71 HA 0.33 0.03 0.31 -0.75 4.13 4.05 3m4pB1 VAL 71 HB 0.09 0.05 0.01 -0.04 2.12 2.23 3m4pB1 VAL 71 HG13 0.03 -0.00 -0.12 -0.04 0.97 0.84 3m4pB1 VAL 71 HG23 0.16 0.04 -0.21 -0.04 0.95 0.91 3m4pB1 LYS 72 H 0.08 0.34 -0.34 -0.55 8.42 7.95 3m4pB1 LYS 72 HA 0.05 0.09 0.27 -0.75 4.32 3.98 3m4pB1 LYS 72 HB2 0.03 -0.05 0.07 -0.04 1.87 1.88 3m4pB1 LYS 72 HB3 0.04 -0.00 0.05 -0.04 1.79 1.83 3m4pB1 LYS 72 HG2 0.04 0.17 0.01 -0.04 1.46 1.64 3m4pB1 LYS 72 HG3 0.03 -0.03 -0.14 -0.04 1.46 1.29 3m4pB1 LYS 72 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.61 3m4pB1 LYS 72 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 3m4pB1 LYS 72 HE2 0.02 0.11 0.11 -0.04 2.99 3.19 3m4pB1 LYS 72 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 3m4pB1 LEU 73 H 0.10 0.31 -0.51 -0.55 8.37 7.73 3m4pB1 LEU 73 HA 0.06 0.07 0.68 -0.75 4.35 4.41 3m4pB1 LEU 73 HB2 0.12 0.14 0.01 -0.04 1.64 1.88 3m4pB1 LEU 73 HB3 0.08 -0.10 0.06 -0.04 1.64 1.65 3m4pB1 LEU 73 HG 0.05 0.09 0.01 -0.04 1.64 1.74 3m4pB1 LEU 73 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 3m4pB1 LEU 73 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.82 3m4pB1 LEU 74 H 0.13 0.47 -0.33 -0.55 8.37 8.09 3m4pB1 LEU 74 HA 0.08 0.01 0.54 -0.75 4.35 4.22 3m4pB1 LEU 74 HB2 0.06 -0.05 0.02 -0.04 1.64 1.63 3m4pB1 LEU 74 HB3 0.01 0.21 0.22 -0.04 1.64 2.03 3m4pB1 LEU 74 HG -0.09 -0.01 -0.25 -0.04 1.64 1.25 3m4pB1 LEU 74 HD13 -0.20 -0.01 -0.15 -0.04 0.93 0.53 3m4pB1 LEU 74 HD23 -0.36 -0.01 -0.11 -0.04 0.89 0.37 3m4pB1 THR 75 H 0.05 0.26 0.19 -0.55 8.28 8.24 3m4pB1 THR 75 HA 0.01 0.15 0.84 -0.75 4.39 4.64 3m4pB1 THR 75 HB 0.03 -0.03 0.08 -0.04 4.32 4.37 3m4pB1 THR 75 HG23 0.04 -0.03 -0.29 -0.04 1.22 0.89 3m4pB1 ARG 76 H 0.02 0.09 0.13 -0.55 8.46 8.14 3m4pB1 ARG 76 HA 0.04 0.10 0.38 -0.75 4.34 4.11 3m4pB1 ARG 76 HB2 -0.01 -0.06 0.13 -0.04 1.90 1.92 3m4pB1 ARG 76 HB3 0.02 -0.04 0.13 -0.04 1.80 1.87 3m4pB1 ARG 76 HG2 0.05 0.00 -0.13 -0.04 1.67 1.55 3m4pB1 ARG 76 HG3 0.02 0.20 0.06 -0.04 1.67 1.91 3m4pB1 ARG 76 HD2 -0.02 -0.02 0.09 -0.04 3.22 3.23 3m4pB1 ARG 76 HD3 0.00 -0.08 0.04 -0.04 3.22 3.15 3m4pB1 GLU 77 H 0.14 0.90 0.34 -0.55 8.60 9.43 3m4pB1 GLU 77 HA 0.29 -0.04 0.27 -0.75 4.29 4.05 3m4pB1 GLU 77 HB2 0.11 0.13 -0.04 -0.04 2.09 2.25 3m4pB1 GLU 77 HB3 0.15 -0.04 0.21 -0.04 1.99 2.26 3m4pB1 GLU 77 HG2 0.11 0.01 -0.06 -0.04 2.34 2.36 3m4pB1 GLU 77 HG3 0.07 -0.01 -0.01 -0.04 2.34 2.34 3m4pB1 CYS 78 H 0.13 0.40 -0.24 -0.55 8.50 8.24 3m4pB1 CYS 78 HA 0.15 0.20 0.66 -0.75 4.58 4.83 3m4pB1 CYS 78 HB2 0.08 0.08 0.25 -0.04 2.97 3.34 3m4pB1 CYS 78 HB3 0.08 -0.00 0.17 -0.04 2.97 3.18 3m4pB1 SER 79 H -0.00 0.51 0.37 -0.55 8.46 8.79 3m4pB1 SER 79 HA -0.54 0.33 1.08 -0.75 4.49 4.62 3m4pB1 SER 79 HB2 -0.73 0.04 0.10 -0.04 3.95 3.31 3m4pB1 SER 79 HB3 -0.59 0.07 0.04 -0.04 3.93 3.41 3m4pB1 LEU 80 H -0.31 0.66 0.40 -0.55 8.37 8.58 3m4pB1 LEU 80 HA 0.01 0.24 0.99 -0.75 4.35 4.83 3m4pB1 LEU 80 HB2 -0.01 -0.06 -0.14 -0.04 1.64 1.39 3m4pB1 LEU 80 HB3 0.09 0.02 -0.23 -0.04 1.64 1.49 3m4pB1 LEU 80 HG -0.01 -0.00 -0.52 -0.04 1.64 1.06 3m4pB1 LEU 80 HD13 -0.01 -0.01 -0.25 -0.04 0.93 0.62 3m4pB1 LEU 80 HD23 0.14 0.02 -0.28 -0.04 0.89 0.73 3m4pB1 GLU 81 H 0.03 0.54 0.26 -0.55 8.60 8.88 3m4pB1 GLU 81 HA 0.00 0.25 0.95 -0.75 4.29 4.73 3m4pB1 GLU 81 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.11 3m4pB1 GLU 81 HB3 0.01 -0.01 0.19 -0.04 1.99 2.14 3m4pB1 GLU 81 HG2 0.01 -0.04 -0.21 -0.04 2.34 2.05 3m4pB1 GLU 81 HG3 0.00 0.07 -0.08 -0.04 2.34 2.30 3m4pB1 ILE 82 H 0.07 0.81 0.21 -0.55 8.25 8.80 3m4pB1 ILE 82 HA 0.16 0.16 1.08 -0.75 4.18 4.83 3m4pB1 ILE 82 HB 0.10 -0.05 -0.23 -0.04 1.89 1.68 3m4pB1 ILE 82 HG12 0.06 0.02 -0.21 -0.04 1.49 1.32 3m4pB1 ILE 82 HG13 0.15 0.03 -0.01 -0.04 1.21 1.35 3m4pB1 ILE 82 HG23 0.14 0.00 -0.10 -0.04 0.93 0.93 3m4pB1 ILE 82 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.64 3m4pB1 THR 83 H 0.08 0.76 0.44 -0.55 8.28 9.01 3m4pB1 THR 83 HA -0.09 0.34 1.22 -0.75 4.39 5.10 3m4pB1 THR 83 HB 0.01 -0.06 0.13 -0.04 4.32 4.35 3m4pB1 THR 83 HG23 -0.05 0.02 -0.10 -0.04 1.22 1.05 3m4pB1 GLY 84 H -0.12 0.69 0.41 -0.55 8.43 8.86 3m4pB1 GLY 84 HA2 -0.02 0.03 0.53 -0.51 4.01 4.03 3m4pB1 GLY 84 HA3 -0.04 0.04 0.19 -0.51 4.01 3.69 3m4pB1 ARG 85 H -0.04 0.47 0.26 -0.55 8.46 8.61 3m4pB1 ARG 85 HA -0.05 0.27 0.93 -0.75 4.34 4.73 3m4pB1 ARG 85 HB2 -0.03 -0.04 0.03 -0.04 1.90 1.81 3m4pB1 ARG 85 HB3 -0.03 -0.05 0.13 -0.04 1.80 1.82 3m4pB1 ARG 85 HG2 -0.03 0.07 -0.32 -0.04 1.67 1.35 3m4pB1 ARG 85 HG3 -0.03 0.04 -0.22 -0.04 1.67 1.42 3m4pB1 ARG 85 HD2 -0.02 -0.06 -0.04 -0.04 3.22 3.07 3m4pB1 ARG 85 HD3 -0.02 0.07 -0.03 -0.04 3.22 3.20 3m4pB1 LEU 86 H -0.05 0.59 0.16 -0.55 8.37 8.53 3m4pB1 LEU 86 HA -0.03 0.12 0.49 -0.75 4.35 4.16 3m4pB1 LEU 86 HB2 -0.01 0.10 0.21 -0.04 1.64 1.90 3m4pB1 LEU 86 HB3 0.01 -0.00 -0.05 -0.04 1.64 1.56 3m4pB1 LEU 86 HG -0.07 0.01 -0.08 -0.04 1.64 1.45 3m4pB1 LEU 86 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.83 3m4pB1 LEU 86 HD23 0.04 -0.02 -0.31 -0.04 0.89 0.56 3m4pB1 ASN 87 H -0.08 0.74 0.44 -0.55 8.53 9.08 3m4pB1 ASN 87 HA -0.05 0.12 0.89 -0.75 4.76 4.97 3m4pB1 ASN 87 HB2 -0.11 0.02 0.08 -0.04 2.88 2.83 3m4pB1 ASN 87 HB3 -0.08 0.09 0.10 -0.04 2.79 2.86 3m4pB1 ASN 87 HD21 -0.04 -0.04 -0.01 -0.04 7.03 6.90 3m4pB1 ASN 87 HD22 -0.06 -0.00 0.01 -0.04 7.74 7.64 3m4pB1 ALA 88 H -0.04 0.09 0.15 -0.55 8.40 8.05 3m4pB1 ALA 88 HA -0.03 0.15 0.79 -0.75 4.34 4.50 3m4pB1 ALA 88 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 3m4pB1 TYR 89 H 0.17 0.16 0.08 -0.55 8.29 8.15 3m4pB1 TYR 89 HA -0.02 -0.04 0.48 -0.75 4.56 4.23 3m4pB1 TYR 89 HB2 -0.08 -0.02 0.09 -0.04 3.06 3.01 3m4pB1 TYR 89 HB3 -0.09 0.47 0.06 -0.04 2.98 3.37 3m4pB1 TYR 89 HD2 0.01 0.02 -0.20 -0.04 7.15 6.94 3m4pB1 TYR 89 HE2 0.06 0.04 -0.17 -0.04 6.85 6.74 3m4pB1 ALA 90 H 0.07 0.01 0.09 -0.55 8.40 8.02 3m4pB1 ALA 90 HA 0.00 0.11 0.36 -0.75 4.34 4.06 3m4pB1 ALA 90 HB3 0.01 -0.06 0.12 -0.04 1.41 1.44 3m4pB1 GLY 91 H 0.00 0.04 0.10 -0.55 8.43 8.03 3m4pB1 GLY 91 HA2 -0.01 0.11 0.29 -0.51 4.01 3.89 3m4pB1 GLY 91 HA3 0.00 -0.04 0.35 -0.51 4.01 3.81 3m4pB1 LYS 92 H 0.02 -0.04 -0.02 -0.55 8.42 7.82 3m4pB1 LYS 92 HA 0.08 0.14 0.31 -0.75 4.32 4.09 3m4pB1 ASN 93 H 0.03 -0.09 -0.19 -0.55 8.53 7.74 3m4pB1 ASN 93 HA 0.08 0.05 0.33 -0.75 4.76 4.46 3m4pB1 ASN 93 HB2 0.10 0.11 -0.05 -0.04 2.88 2.99 3m4pB1 ASN 93 HB3 0.06 -0.05 0.01 -0.04 2.79 2.76 3m4pB1 ASN 93 HD21 0.15 -0.08 -0.02 -0.04 7.03 7.04 3m4pB1 ASN 93 HD22 0.29 0.11 -0.13 -0.04 7.74 7.96 3m4pB1 HIS 94 H 0.11 0.07 0.16 -0.55 8.41 8.21 3m4pB1 HIS 94 HA -0.27 0.18 0.70 -0.75 4.63 4.49 3m4pB1 HIS 94 HB2 -0.12 -0.08 0.06 -0.04 3.26 3.09 3m4pB1 HIS 94 HB3 -0.17 0.10 0.08 -0.04 3.20 3.16 3m4pB1 HIS 94 HD2 -0.07 -0.02 0.00 -0.04 6.97 6.84 3m4pB1 HIS 94 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.66 3m4pB1 PRO 95 HA -0.48 0.06 0.49 -0.51 4.44 3.99 3m4pB1 PRO 95 HB2 -0.13 0.10 -0.08 -0.04 2.28 2.13 3m4pB1 PRO 95 HB3 -0.21 0.07 0.06 -0.04 2.02 1.89 3m4pB1 PRO 95 HG2 -0.14 0.05 0.02 -0.04 2.03 1.91 3m4pB1 PRO 95 HG3 -0.54 0.00 0.04 -0.04 2.03 1.49 3m4pB1 PRO 95 HD2 -0.12 0.09 0.14 -0.04 3.68 3.76 3m4pB1 PRO 95 HD3 -0.38 0.12 0.19 -0.04 3.65 3.54 3m4pB1 PRO 96 HA -0.06 0.06 0.29 -0.51 4.44 4.22 3m4pB1 PRO 96 HB2 -0.02 0.02 -0.14 -0.04 2.28 2.10 3m4pB1 PRO 96 HB3 -0.01 0.01 0.04 -0.04 2.02 2.02 3m4pB1 PRO 96 HG2 0.04 0.01 -0.03 -0.04 2.03 2.01 3m4pB1 PRO 96 HG3 0.09 -0.01 -0.01 -0.04 2.03 2.07 3m4pB1 PRO 96 HD2 0.06 0.11 0.18 -0.04 3.68 3.99 3m4pB1 PRO 96 HD3 0.07 0.13 0.15 -0.04 3.65 3.96 3m4pB1 GLU 97 H -0.06 0.10 0.05 -0.55 8.60 8.14 3m4pB1 GLU 97 HA -0.06 0.17 0.48 -0.75 4.29 4.12 3m4pB1 GLU 97 HB2 -0.06 -0.00 0.12 -0.04 2.09 2.10 3m4pB1 GLU 97 HB3 -0.06 -0.04 0.22 -0.04 1.99 2.07 3m4pB1 GLU 97 HG2 -0.06 -0.02 0.03 -0.04 2.34 2.26 3m4pB1 GLU 97 HG3 -0.06 0.02 -0.05 -0.04 2.34 2.21 3m4pB1 ILE 98 H -0.08 0.61 0.03 -0.55 8.25 8.27 3m4pB1 ILE 98 HA -0.17 0.12 0.79 -0.75 4.18 4.16 3m4pB1 ILE 98 HB -0.20 -0.00 -0.13 -0.04 1.89 1.52 3m4pB1 ILE 98 HG12 -0.09 0.09 -0.20 -0.04 1.49 1.25 3m4pB1 ILE 98 HG13 -0.07 -0.13 -0.61 -0.04 1.21 0.36 3m4pB1 ILE 98 HG23 -0.89 0.06 -0.08 -0.04 0.93 -0.02 3m4pB1 ILE 98 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.70 3m4pB1 ALA 99 H -0.20 0.10 0.07 -0.55 8.40 7.82 3m4pB1 ALA 99 HA -0.05 0.09 0.48 -0.75 4.34 4.10 3m4pB1 ALA 99 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 3m4pB1 ASP 100 H 0.01 0.16 0.16 -0.55 8.40 8.18 3m4pB1 ASP 100 HA 0.04 0.08 0.32 -0.75 4.63 4.32 3m4pB1 ASP 100 HB2 0.20 0.07 -0.03 -0.04 2.71 2.91 3m4pB1 ASP 100 HB3 0.06 0.04 0.25 -0.04 2.70 3.02 3m4pB1 ILE 101 H 0.02 0.19 -0.28 -0.55 8.25 7.62 3m4pB1 ILE 101 HA 0.12 -0.00 0.50 -0.75 4.18 4.05 3m4pB1 ILE 101 HB -0.02 0.01 -0.08 -0.04 1.89 1.76 3m4pB1 ILE 101 HG12 0.04 0.00 -0.07 -0.04 1.49 1.43 3m4pB1 ILE 101 HG13 0.11 0.20 -0.16 -0.04 1.21 1.32 3m4pB1 ILE 101 HG23 -0.00 0.03 -0.04 -0.04 0.93 0.88 3m4pB1 ILE 101 HD13 0.13 -0.04 -0.22 -0.04 0.88 0.71 3m4pB1 LEU 102 H 0.11 0.40 0.33 -0.55 8.37 8.65 3m4pB1 LEU 102 HA 0.08 0.08 0.50 -0.75 4.35 4.26 3m4pB1 LEU 102 HB2 0.06 0.08 0.24 -0.04 1.64 1.97 3m4pB1 LEU 102 HB3 0.13 -0.06 0.30 -0.04 1.64 1.97 3m4pB1 LEU 102 HG 0.12 -0.08 -0.16 -0.04 1.64 1.48 3m4pB1 LEU 102 HD13 0.07 0.12 0.05 -0.04 0.93 1.13 3m4pB1 LEU 102 HD23 0.19 -0.05 -0.07 -0.04 0.89 0.92 3m4pB1 ASN 103 H 0.09 0.19 0.16 -0.55 8.53 8.43 3m4pB1 ASN 103 HA 0.18 0.11 0.55 -0.75 4.76 4.84 3m4pB1 ASN 103 HB2 0.07 0.05 0.17 -0.04 2.88 3.12 3m4pB1 ASN 103 HB3 0.08 -0.01 0.20 -0.04 2.79 3.02 3m4pB1 ASN 103 HD21 0.05 -0.00 0.07 -0.04 7.03 7.11 3m4pB1 ASN 103 HD22 0.06 -0.01 0.09 -0.04 7.74 7.84 3m4pB1 LEU 104 H 0.23 0.56 -0.77 -0.55 8.37 7.84 3m4pB1 LEU 104 HA 0.01 0.09 0.58 -0.75 4.35 4.28 3m4pB1 LEU 104 HB2 0.09 -0.09 -0.17 -0.04 1.64 1.43 3m4pB1 LEU 104 HB3 0.01 0.06 -0.10 -0.04 1.64 1.58 3m4pB1 LEU 104 HG 0.07 -0.02 -0.51 -0.04 1.64 1.14 3m4pB1 LEU 104 HD13 0.05 0.01 -0.17 -0.04 0.93 0.78 3m4pB1 LEU 104 HD23 0.03 0.01 -0.13 -0.04 0.89 0.76 3m4pB1 GLU 105 H -0.26 0.90 0.26 -0.55 8.60 8.95 3m4pB1 GLU 105 HA -0.09 0.20 0.97 -0.75 4.29 4.62 3m4pB1 GLU 105 HB2 -1.26 -0.02 -0.14 -0.04 2.09 0.63 3m4pB1 GLU 105 HB3 -0.42 -0.01 -0.06 -0.04 1.99 1.45 3m4pB1 GLU 105 HG2 -0.11 0.03 -0.23 -0.04 2.34 1.99 3m4pB1 GLU 105 HG3 -0.03 0.07 0.02 -0.04 2.34 2.36 3m4pB1 MET 106 H 0.03 0.56 0.30 -0.55 8.47 8.81 3m4pB1 MET 106 HA -0.03 0.21 0.59 -0.75 4.52 4.54 3m4pB1 MET 106 HB2 0.07 0.02 -0.15 -0.04 2.15 2.04 3m4pB1 MET 106 HB3 0.05 -0.08 0.04 -0.04 2.03 1.99 3m4pB1 MET 106 HG2 -0.03 -0.02 -0.63 -0.04 2.63 1.91 3m4pB1 MET 106 HG3 -0.08 0.00 -0.43 -0.04 2.56 2.02 3m4pB1 MET 106 HE3 -0.42 0.02 -0.23 -0.04 2.10 1.43 3m4pB1 GLN 107 H -0.04 0.65 0.24 -0.55 8.47 8.77 3m4pB1 GLN 107 HA -0.04 0.18 0.91 -0.75 4.36 4.65 3m4pB1 GLN 107 HB2 -0.03 -0.07 0.30 -0.04 2.15 2.31 3m4pB1 GLN 107 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 3m4pB1 GLN 107 HG2 -0.06 0.06 -0.03 -0.04 2.40 2.32 3m4pB1 GLN 107 HG3 -0.05 -0.02 0.04 -0.04 2.39 2.31 3m4pB1 GLN 107 HE21 -0.11 -0.05 -0.06 -0.04 6.97 6.72 3m4pB1 GLN 107 HE22 -0.09 0.02 -0.17 -0.04 7.69 7.41 3m4pB1 VAL 108 H -0.02 0.56 0.09 -0.55 8.24 8.33 3m4pB1 VAL 108 HA 0.02 0.05 0.30 -0.75 4.13 3.75 3m4pB1 VAL 108 HB 0.02 -0.04 0.11 -0.04 2.12 2.18 3m4pB1 VAL 108 HG13 0.18 0.01 -0.18 -0.04 0.97 0.95 3m4pB1 VAL 108 HG23 -0.05 0.01 -0.29 -0.04 0.95 0.58 3m4pB1 THR 109 H 0.04 0.53 0.59 -0.55 8.28 8.89 3m4pB1 THR 109 HA 0.05 0.16 0.96 -0.75 4.39 4.81 3m4pB1 THR 109 HB 0.01 -0.03 0.08 -0.04 4.32 4.35 3m4pB1 THR 109 HG23 0.01 0.02 0.02 -0.04 1.22 1.22 3m4pB1 GLU 110 H 0.08 0.44 0.35 -0.55 8.60 8.93 3m4pB1 GLU 110 HA 0.07 0.11 0.34 -0.75 4.29 4.05 3m4pB1 GLU 110 HB2 -0.06 -0.00 0.12 -0.04 2.09 2.10 3m4pB1 GLU 110 HB3 -0.02 0.14 0.05 -0.04 1.99 2.12 3m4pB1 GLU 110 HG2 0.01 -0.08 -0.08 -0.04 2.34 2.15 3m4pB1 GLU 110 HG3 0.01 -0.01 -0.19 -0.04 2.34 2.11 3m4pB1 TRP 111 H -0.24 0.34 0.22 -0.55 7.97 7.73 3m4pB1 TRP 111 HA -0.02 0.26 0.84 -0.75 4.62 4.94 3m4pB1 TRP 111 HB2 -0.01 0.00 -0.00 -0.04 3.23 3.18 3m4pB1 TRP 111 HB3 -0.01 0.01 -0.20 -0.04 3.23 2.99 3m4pB1 TRP 111 HD1 -0.02 -0.07 -0.23 -0.04 7.22 6.86 3m4pB1 TRP 111 HE1 -0.02 0.24 0.06 -0.04 10.20 10.43 3m4pB1 TRP 111 HE3 -0.01 -0.01 -0.39 -0.04 7.59 7.13 3m4pB1 TRP 111 HZ2 -0.02 0.13 -0.10 -0.04 7.44 7.41 3m4pB1 TRP 111 HZ3 -0.01 -0.02 -0.18 -0.04 7.13 6.88 3m4pB1 TRP 111 HH2 -0.01 0.05 -0.32 -0.04 7.19 6.87 3m4pB1 LYS 112 H 0.20 0.49 0.27 -0.55 8.42 8.83 3m4pB1 LYS 112 HA -0.25 0.08 0.61 -0.75 4.32 4.01 3m4pB1 LYS 112 HB2 -0.13 0.05 0.10 -0.04 1.87 1.85 3m4pB1 LYS 112 HB3 -0.16 0.02 -0.18 -0.04 1.79 1.43 3m4pB1 LYS 112 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 3m4pB1 LYS 112 HG3 -0.02 0.09 -0.30 -0.04 1.46 1.19 3m4pB1 LYS 112 HD2 -0.05 0.04 -0.05 -0.04 1.69 1.59 3m4pB1 LYS 112 HD3 -0.07 -0.01 -0.07 -0.04 1.68 1.48 3m4pB1 LYS 112 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.85 3m4pB1 LYS 112 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.85 3m4pB1 VAL 113 H 0.05 0.13 0.10 -0.55 8.24 7.97 3m4pB1 VAL 113 HA 0.10 0.18 0.67 -0.75 4.13 4.33 3m4pB1 VAL 113 HB 0.06 -0.03 0.04 -0.04 2.12 2.15 3m4pB1 VAL 113 HG13 0.06 0.02 -0.30 -0.04 0.97 0.70 3m4pB1 VAL 113 HG23 0.25 0.00 -0.16 -0.04 0.95 1.00 3m4pB1 ILE 114 H -0.01 0.72 0.32 -0.55 8.25 8.72 3m4pB1 ILE 114 HA -0.02 0.15 0.81 -0.75 4.18 4.37 3m4pB1 ILE 114 HB -0.10 -0.05 -0.05 -0.04 1.89 1.65 3m4pB1 ILE 114 HG12 -0.04 0.00 -0.06 -0.04 1.49 1.35 3m4pB1 ILE 114 HG13 -0.03 0.04 -0.28 -0.04 1.21 0.90 3m4pB1 ILE 114 HG23 -0.04 -0.00 -0.14 -0.04 0.93 0.71 3m4pB1 ILE 114 HD13 -0.09 -0.03 -0.27 -0.04 0.88 0.44 3m4pB1 GLY 115 H -0.03 0.16 0.24 -0.55 8.43 8.26 3m4pB1 GLY 115 HA2 0.04 0.15 0.92 -0.51 4.01 4.61 3m4pB1 GLY 115 HA3 0.05 0.05 0.39 -0.51 4.01 3.99 3m4pB1 GLU 116 H 0.05 0.11 0.11 -0.55 8.60 8.31 3m4pB1 GLU 116 HA 0.06 0.14 0.59 -0.75 4.29 4.33 3m4pB1 GLU 116 HB2 0.04 -0.02 0.08 -0.04 2.09 2.15 3m4pB1 GLU 116 HB3 0.05 -0.03 0.06 -0.04 1.99 2.03 3m4pB1 GLU 116 HG2 0.05 0.08 0.06 -0.04 2.34 2.48 3m4pB1 GLU 116 HG3 0.04 -0.03 -0.03 -0.04 2.34 2.28 3m4pB1 SER 117 H 0.06 0.17 0.04 -0.55 8.46 8.19 3m4pB1 SER 117 HA 0.08 0.15 0.75 -0.75 4.49 4.71 3m4pB1 SER 117 HB2 0.12 0.07 -0.46 -0.04 3.95 3.64 3m4pB1 SER 117 HB3 0.09 -0.06 -0.10 -0.04 3.93 3.81 3m4pB1 PRO 118 HA 0.04 0.04 0.41 -0.51 4.44 4.41 3m4pB1 PRO 118 HB2 0.04 -0.03 -0.01 -0.04 2.28 2.24 3m4pB1 PRO 118 HB3 0.03 -0.00 0.09 -0.04 2.02 2.10 3m4pB1 PRO 118 HG2 0.04 0.06 0.04 -0.04 2.03 2.12 3m4pB1 PRO 118 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 3m4pB1 PRO 118 HD2 0.06 0.15 0.12 -0.04 3.68 3.97 3m4pB1 PRO 118 HD3 0.05 0.17 -0.11 -0.04 3.65 3.73 3m4pB1 ILE 119 H 0.03 0.14 0.21 -0.55 8.25 8.07 3m4pB1 ILE 119 HA 0.03 0.20 0.35 -0.75 4.18 4.00 3m4pB1 ILE 119 HB 0.02 0.03 0.19 -0.04 1.89 2.09 3m4pB1 ILE 119 HG12 0.01 0.02 0.07 -0.04 1.49 1.56 3m4pB1 ILE 119 HG13 0.02 -0.04 0.15 -0.04 1.21 1.29 3m4pB1 ILE 119 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.81 3m4pB1 ILE 119 HD13 0.02 0.04 0.06 -0.04 0.88 0.96 3m4pB1 ASP 120 H 0.02 0.06 -0.23 -0.55 8.40 7.71 3m4pB1 ASP 120 HA 0.02 0.05 0.46 -0.75 4.63 4.41 3m4pB1 ASP 120 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 3m4pB1 ASP 120 HB3 0.02 0.00 0.07 -0.04 2.70 2.75 3m4pB1 LEU 121 H 0.03 0.42 -0.55 -0.55 8.37 7.72 3m4pB1 LEU 121 HA 0.02 0.01 0.50 -0.75 4.35 4.13 3m4pB1 LEU 121 HB2 0.04 0.11 0.05 -0.04 1.64 1.81 3m4pB1 LEU 121 HB3 0.03 0.02 0.03 -0.04 1.64 1.68 3m4pB1 LEU 121 HG 0.02 -0.03 -0.19 -0.04 1.64 1.40 3m4pB1 LEU 121 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 3m4pB1 LEU 121 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 3m4pB1 GLU 122 H 0.02 0.47 -0.13 -0.55 8.60 8.41 3m4pB1 GLU 122 HA 0.01 0.12 0.34 -0.75 4.29 4.01 3m4pB1 GLU 122 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 3m4pB1 GLU 122 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 3m4pB1 GLU 122 HG2 0.01 0.13 0.17 -0.04 2.34 2.61 3m4pB1 GLU 122 HG3 0.01 -0.05 0.08 -0.04 2.34 2.34 3m4pB1 ASN 123 H 0.01 0.19 -0.40 -0.55 8.53 7.79 3m4pB1 ASN 123 HA 0.01 0.05 0.51 -0.75 4.76 4.58 3m4pB1 ASN 123 HB2 0.02 0.18 0.10 -0.04 2.88 3.14 3m4pB1 ASN 123 HB3 0.01 -0.03 -0.01 -0.04 2.79 2.72 3m4pB1 ASN 123 HD21 0.01 -0.04 -0.00 -0.04 7.03 6.96 3m4pB1 ASN 123 HD22 0.02 0.03 0.07 -0.04 7.74 7.82 3m4pB1 ILE 124 H 0.01 0.27 -0.20 -0.55 8.25 7.79 3m4pB1 ILE 124 HA 0.01 -0.04 0.23 -0.75 4.18 3.64 3m4pB1 ILE 124 HB -0.01 0.11 0.18 -0.04 1.89 2.13 3m4pB1 ILE 124 HG12 0.03 -0.06 0.02 -0.04 1.49 1.43 3m4pB1 ILE 124 HG13 0.02 0.10 0.11 -0.04 1.21 1.39 3m4pB1 ILE 124 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 3m4pB1 ILE 124 HD13 0.03 -0.01 0.01 -0.04 0.88 0.87 3m4pB1 ILE 125 H -0.00 0.28 -0.04 -0.55 8.25 7.94 3m4pB1 ILE 125 HA 0.00 0.13 0.90 -0.75 4.18 4.46 3m4pB1 ILE 125 HB -0.01 -0.00 0.05 -0.04 1.89 1.89 3m4pB1 ILE 125 HG12 -0.04 -0.09 -0.22 -0.04 1.49 1.10 3m4pB1 ILE 125 HG13 -0.03 -0.03 -0.10 -0.04 1.21 1.00 3m4pB1 ILE 125 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 3m4pB1 ILE 125 HD13 -0.00 0.06 -0.07 -0.04 0.88 0.83 3m4pB1 ASN 126 H 0.01 0.17 0.08 -0.55 8.53 8.24 3m4pB1 ASN 126 HA 0.01 0.15 0.45 -0.75 4.76 4.61 3m4pB1 ASN 126 HB2 0.01 -0.20 0.19 -0.04 2.88 2.84 3m4pB1 ASN 126 HB3 0.01 0.42 -0.09 -0.04 2.79 3.09 3m4pB1 ASN 126 HD21 0.01 -0.04 -0.10 -0.04 7.03 6.86 3m4pB1 ASN 126 HD22 0.01 0.19 -0.07 -0.04 7.74 7.83 3m4pB1 LYS 127 H 0.00 0.15 0.14 -0.55 8.42 8.16 3m4pB1 LYS 127 HA 0.00 0.11 0.47 -0.75 4.32 4.15 3m4pB1 ASP 128 H 0.00 0.07 -0.10 -0.55 8.40 7.82 3m4pB1 ASP 128 HA 0.00 0.23 0.64 -0.75 4.63 4.75 3m4pB1 ASP 128 HB2 0.00 0.00 0.15 -0.04 2.71 2.83 3m4pB1 ASP 128 HB3 0.00 -0.00 0.02 -0.04 2.70 2.68 3m4pB1 SER 129 H 0.01 0.34 -0.64 -0.55 8.46 7.62 3m4pB1 SER 129 HA 0.01 0.05 0.76 -0.75 4.49 4.55 3m4pB1 SER 129 HB2 0.01 0.15 0.13 -0.04 3.95 4.20 3m4pB1 SER 129 HB3 0.01 0.05 0.01 -0.04 3.93 3.96 3m4pB1 SER 130 H 0.01 0.07 0.15 -0.55 8.46 8.15 3m4pB1 SER 130 HA 0.01 0.16 0.47 -0.75 4.49 4.37 3m4pB1 SER 130 HB2 0.01 -0.03 0.17 -0.04 3.95 4.06 3m4pB1 SER 130 HB3 0.01 0.09 0.14 -0.04 3.93 4.13 3m4pB1 ILE 131 H 0.01 0.14 0.17 -0.55 8.25 8.02 3m4pB1 ILE 131 HA 0.02 0.15 0.42 -0.75 4.18 4.01 3m4pB1 ILE 131 HB 0.00 0.01 0.13 -0.04 1.89 1.99 3m4pB1 ILE 131 HG12 -0.02 0.06 0.03 -0.04 1.49 1.51 3m4pB1 ILE 131 HG13 -0.01 -0.02 0.09 -0.04 1.21 1.23 3m4pB1 ILE 131 HG23 0.01 0.01 -0.10 -0.04 0.93 0.80 3m4pB1 ILE 131 HD13 -0.07 0.00 0.02 -0.04 0.88 0.79 3m4pB1 PRO 132 HA 0.05 0.11 0.52 -0.51 4.44 4.61 3m4pB1 PRO 132 HB2 0.02 -0.02 0.06 -0.04 2.28 2.30 3m4pB1 PRO 132 HB3 0.03 0.09 0.07 -0.04 2.02 2.17 3m4pB1 PRO 132 HG2 0.02 0.06 0.08 -0.04 2.03 2.15 3m4pB1 PRO 132 HG3 0.04 0.10 0.07 -0.04 2.03 2.20 3m4pB1 PRO 132 HD2 0.02 -0.02 0.13 -0.04 3.68 3.77 3m4pB1 PRO 132 HD3 0.02 0.14 0.12 -0.04 3.65 3.89 3m4pB1 GLN 133 H 0.02 0.08 -0.26 -0.55 8.47 7.76 3m4pB1 GLN 133 HA 0.03 0.02 0.37 -0.75 4.36 4.02 3m4pB1 GLN 133 HB2 0.02 -0.09 0.12 -0.04 2.15 2.16 3m4pB1 GLN 133 HB3 0.02 0.13 0.06 -0.04 2.02 2.19 3m4pB1 GLN 133 HG2 0.01 0.07 0.08 -0.04 2.40 2.52 3m4pB1 GLN 133 HG3 0.02 0.05 -0.05 -0.04 2.39 2.36 3m4pB1 GLN 133 HE21 0.02 -0.07 0.02 -0.04 6.97 6.91 3m4pB1 GLN 133 HE22 0.02 0.10 0.07 -0.04 7.69 7.84 3m4pB1 LYS 134 H 0.03 0.33 -0.38 -0.55 8.42 7.84 3m4pB1 LYS 134 HA 0.03 0.07 0.27 -0.75 4.32 3.93 3m4pB1 LYS 134 HB2 0.03 0.03 0.10 -0.04 1.87 1.99 3m4pB1 LYS 134 HB3 0.04 -0.03 -0.04 -0.04 1.79 1.71 3m4pB1 LYS 134 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.38 3m4pB1 LYS 134 HG3 0.02 0.10 -0.09 -0.04 1.46 1.45 3m4pB1 LYS 134 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 3m4pB1 LYS 134 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 3m4pB1 LYS 134 HE2 0.01 0.24 -0.11 -0.04 2.99 3.09 3m4pB1 LYS 134 HE3 0.02 -0.09 -0.10 -0.04 2.99 2.78 3m4pB1 MET 135 H 0.05 0.41 -0.18 -0.55 8.47 8.21 3m4pB1 MET 135 HA 0.09 0.11 0.65 -0.75 4.52 4.62 3m4pB1 MET 135 HB2 0.07 0.00 0.14 -0.04 2.15 2.32 3m4pB1 MET 135 HB3 0.08 0.03 0.01 -0.04 2.03 2.11 3m4pB1 MET 135 HG2 0.08 0.12 -0.01 -0.04 2.63 2.78 3m4pB1 MET 135 HG3 0.16 -0.08 -0.06 -0.04 2.56 2.53 3m4pB1 MET 135 HE3 0.08 0.01 -0.22 -0.04 2.10 1.92 3m4pB1 GLN 136 H 0.04 0.64 0.08 -0.55 8.47 8.68 3m4pB1 GLN 136 HA 0.01 0.03 0.40 -0.75 4.36 4.05 3m4pB1 GLN 136 HB2 0.02 0.02 0.10 -0.04 2.15 2.25 3m4pB1 GLN 136 HB3 0.04 0.07 0.11 -0.04 2.02 2.19 3m4pB1 GLN 136 HG2 0.02 -0.03 -0.03 -0.04 2.40 2.31 3m4pB1 GLN 136 HG3 0.02 -0.02 -0.12 -0.04 2.39 2.23 3m4pB1 GLN 136 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.88 3m4pB1 GLN 136 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.62 3m4pB1 ASN 137 H 0.06 0.58 -0.27 -0.55 8.53 8.35 3m4pB1 ASN 137 HA 0.27 0.08 0.78 -0.75 4.76 5.14 3m4pB1 ASN 137 HB2 0.01 0.20 0.12 -0.04 2.88 3.17 3m4pB1 ASN 137 HB3 -0.06 -0.12 0.14 -0.04 2.79 2.71 3m4pB1 ASN 137 HD21 0.04 -0.08 -0.01 -0.04 7.03 6.94 3m4pB1 ASN 137 HD22 0.04 0.35 0.13 -0.04 7.74 8.22 3m4pB1 ARG 138 H 0.15 0.50 -0.52 -0.55 8.46 8.04 3m4pB1 ARG 138 HA 0.08 0.11 0.61 -0.75 4.34 4.39 3m4pB1 ARG 138 HB2 0.15 0.08 0.28 -0.04 1.90 2.37 3m4pB1 ARG 138 HB3 0.34 0.04 0.16 -0.04 1.80 2.30 3m4pB1 ARG 138 HG2 0.14 0.01 0.03 -0.04 1.67 1.81 3m4pB1 ARG 138 HG3 0.09 -0.16 0.18 -0.04 1.67 1.74 3m4pB1 ARG 138 HD2 0.11 -0.11 0.05 -0.04 3.22 3.23 3m4pB1 ARG 138 HD3 0.17 0.03 0.11 -0.04 3.22 3.50 3m4pB1 HIS 139 H 0.40 0.15 -0.16 -0.55 8.41 8.26 3m4pB1 HIS 139 HA 0.23 0.10 0.54 -0.75 4.63 4.75 3m4pB1 HIS 139 HB2 0.08 0.02 0.06 -0.04 3.26 3.38 3m4pB1 HIS 139 HB3 0.04 0.02 0.10 -0.04 3.20 3.32 3m4pB1 HIS 139 HD2 0.01 0.01 -0.13 -0.04 6.97 6.82 3m4pB1 HIS 139 HE1 -0.00 0.02 0.02 -0.04 7.75 7.74 3m4pB1 ILE 140 H -0.48 0.30 -0.37 -0.55 8.25 7.14 3m4pB1 ILE 140 HA -0.16 0.13 0.72 -0.75 4.18 4.12 3m4pB1 ILE 140 HB -0.18 0.18 0.07 -0.04 1.89 1.91 3m4pB1 ILE 140 HG12 -0.96 -0.05 -0.01 -0.04 1.49 0.43 3m4pB1 ILE 140 HG13 -0.20 -0.01 0.01 -0.04 1.21 0.97 3m4pB1 ILE 140 HG23 -0.06 -0.01 -0.02 -0.04 0.93 0.80 3m4pB1 ILE 140 HD13 -0.15 0.01 -0.10 -0.04 0.88 0.60 3m4pB1 VAL 141 H -0.03 0.23 -0.03 -0.55 8.24 7.85 3m4pB1 VAL 141 HA 0.01 0.02 0.53 -0.75 4.13 3.94 3m4pB1 VAL 141 HB 0.04 0.15 0.20 -0.04 2.12 2.47 3m4pB1 VAL 141 HG13 0.05 -0.03 -0.03 -0.04 0.97 0.92 3m4pB1 VAL 141 HG23 0.02 0.04 0.09 -0.04 0.95 1.06 3m4pB1 ILE 142 H 0.02 0.58 -0.09 -0.55 8.25 8.21 3m4pB1 ILE 142 HA -0.02 -0.01 0.29 -0.75 4.18 3.69 3m4pB1 ILE 142 HB -0.07 -0.05 0.02 -0.04 1.89 1.76 3m4pB1 ILE 142 HG12 0.05 0.06 0.10 -0.04 1.49 1.66 3m4pB1 ILE 142 HG13 -0.03 0.03 -0.16 -0.04 1.21 1.00 3m4pB1 ILE 142 HG23 -0.09 0.04 0.04 -0.04 0.93 0.88 3m4pB1 ILE 142 HD13 -0.01 -0.03 -0.01 -0.04 0.88 0.80 3m4pB1 ARG 143 H -0.02 0.21 -0.73 -0.55 8.46 7.37 3m4pB1 ARG 143 HA -0.06 0.04 0.48 -0.75 4.34 4.04 3m4pB1 ARG 143 HB2 0.00 0.21 0.05 -0.04 1.90 2.12 3m4pB1 ARG 143 HB3 -0.01 -0.09 0.07 -0.04 1.80 1.73 3m4pB1 ARG 143 HG2 -0.14 -0.06 -0.03 -0.04 1.67 1.41 3m4pB1 ARG 143 HG3 -0.06 0.17 0.08 -0.04 1.67 1.82 3m4pB1 ARG 143 HD2 -0.05 -0.00 0.05 -0.04 3.22 3.18 3m4pB1 ARG 143 HD3 -0.16 -0.06 0.03 -0.04 3.22 2.99 3m4pB1 SER 144 H 0.04 0.49 -0.21 -0.55 8.46 8.24 3m4pB1 SER 144 HA 0.23 0.04 0.54 -0.75 4.49 4.54 3m4pB1 SER 144 HB2 0.11 -0.12 0.11 -0.04 3.95 4.02 3m4pB1 SER 144 HB3 0.08 0.07 0.16 -0.04 3.93 4.21 3m4pB1 GLU 145 H 0.12 0.13 0.17 -0.55 8.60 8.47 3m4pB1 GLU 145 HA -0.10 0.11 0.33 -0.75 4.29 3.88 3m4pB1 GLU 145 HB2 -0.32 0.03 0.15 -0.04 2.09 1.92 3m4pB1 GLU 145 HB3 -0.01 -0.05 0.17 -0.04 1.99 2.07 3m4pB1 GLU 145 HG2 -0.09 0.03 -0.23 -0.04 2.34 2.01 3m4pB1 GLU 145 HG3 -0.29 0.02 0.03 -0.04 2.34 2.06 3m4pB1 HIS 146 H 0.12 0.08 -0.08 -0.55 8.41 7.98 3m4pB1 HIS 146 HA -0.03 0.07 0.25 -0.75 4.63 4.16 3m4pB1 HIS 146 HB2 -0.01 0.01 0.11 -0.04 3.26 3.32 3m4pB1 HIS 146 HB3 0.00 -0.03 0.09 -0.04 3.20 3.21 3m4pB1 HIS 146 HD2 0.00 -0.00 -0.13 -0.04 6.97 6.80 3m4pB1 HIS 146 HE1 -0.03 0.16 0.00 -0.04 7.75 7.84 3m4pB1 THR 147 H 0.08 0.12 -0.22 -0.55 8.28 7.70 3m4pB1 THR 147 HA -0.07 0.08 0.36 -0.75 4.39 4.00 3m4pB1 THR 147 HB 0.01 0.19 0.03 -0.04 4.32 4.51 3m4pB1 THR 147 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.10 3m4pB1 GLN 148 H -0.03 0.55 -0.08 -0.55 8.47 8.36 3m4pB1 GLN 148 HA -0.06 0.00 0.52 -0.75 4.36 4.06 3m4pB1 GLN 148 HB2 -0.05 0.23 0.10 -0.04 2.15 2.40 3m4pB1 GLN 148 HB3 -0.03 0.11 0.13 -0.04 2.02 2.19 3m4pB1 GLN 148 HG2 -0.05 -0.09 -0.17 -0.04 2.40 2.04 3m4pB1 GLN 148 HG3 -0.08 -0.02 0.02 -0.04 2.39 2.27 3m4pB1 GLN 148 HE21 -0.24 -0.10 -0.06 -0.04 6.97 6.54 3m4pB1 GLN 148 HE22 -0.13 -0.01 -0.01 -0.04 7.69 7.50 3m4pB1 GLN 149 H -0.09 0.55 -0.27 -0.55 8.47 8.11 3m4pB1 GLN 149 HA -0.08 -0.03 0.29 -0.75 4.36 3.79 3m4pB1 GLN 149 HB2 -0.15 0.17 0.11 -0.04 2.15 2.24 3m4pB1 GLN 149 HB3 -0.10 -0.06 0.01 -0.04 2.02 1.83 3m4pB1 GLN 149 HG2 -0.04 0.20 0.04 -0.04 2.40 2.55 3m4pB1 GLN 149 HG3 -0.06 -0.10 -0.07 -0.04 2.39 2.12 3m4pB1 GLN 149 HE21 0.07 -0.01 -0.17 -0.04 6.97 6.82 3m4pB1 GLN 149 HE22 0.08 0.03 -0.12 -0.04 7.69 7.64 3m4pB1 VAL 150 H -0.20 0.49 -0.08 -0.55 8.24 7.91 3m4pB1 VAL 150 HA -0.13 0.02 0.49 -0.75 4.13 3.76 3m4pB1 VAL 150 HB -0.14 0.13 0.20 -0.04 2.12 2.27 3m4pB1 VAL 150 HG13 -0.04 0.00 -0.11 -0.04 0.97 0.78 3m4pB1 VAL 150 HG23 -0.37 0.04 0.01 -0.04 0.95 0.60 3m4pB1 LEU 151 H -0.08 0.67 -0.09 -0.55 8.37 8.32 3m4pB1 LEU 151 HA -0.04 0.01 0.41 -0.75 4.35 3.99 3m4pB1 LEU 151 HB2 -0.07 0.16 0.17 -0.04 1.64 1.86 3m4pB1 LEU 151 HB3 -0.06 -0.10 -0.00 -0.04 1.64 1.44 3m4pB1 LEU 151 HG -0.06 0.19 0.01 -0.04 1.64 1.74 3m4pB1 LEU 151 HD13 -0.10 -0.01 -0.05 -0.04 0.93 0.73 3m4pB1 LEU 151 HD23 -0.05 0.00 -0.26 -0.04 0.89 0.54 3m4pB1 GLN 152 H -0.07 0.62 -0.09 -0.55 8.47 8.39 3m4pB1 GLN 152 HA -0.04 0.01 0.52 -0.75 4.36 4.09 3m4pB1 GLN 152 HB2 -0.08 0.08 0.13 -0.04 2.15 2.23 3m4pB1 GLN 152 HB3 -0.08 -0.05 0.01 -0.04 2.02 1.86 3m4pB1 GLN 152 HG2 -0.06 -0.06 0.05 -0.04 2.40 2.29 3m4pB1 GLN 152 HG3 -0.06 0.20 0.07 -0.04 2.39 2.56 3m4pB1 GLN 152 HE21 -0.07 0.14 0.03 -0.04 6.97 7.03 3m4pB1 GLN 152 HE22 -0.06 -0.06 0.06 -0.04 7.69 7.58 3m4pB1 LEU 153 H -0.08 0.60 -0.16 -0.55 8.37 8.18 3m4pB1 LEU 153 HA -0.13 -0.01 0.44 -0.75 4.35 3.91 3m4pB1 LEU 153 HB2 -0.07 0.17 0.20 -0.04 1.64 1.89 3m4pB1 LEU 153 HB3 -0.04 -0.06 -0.01 -0.04 1.64 1.48 3m4pB1 LEU 153 HG -0.16 0.01 0.06 -0.04 1.64 1.51 3m4pB1 LEU 153 HD13 -0.09 0.00 -0.08 -0.04 0.93 0.72 3m4pB1 LEU 153 HD23 -0.24 -0.03 0.00 -0.04 0.89 0.58 3m4pB1 ARG 154 H -0.02 0.71 -0.15 -0.55 8.46 8.45 3m4pB1 ARG 154 HA 0.07 -0.04 0.47 -0.75 4.34 4.09 3m4pB1 ARG 154 HB2 0.03 0.06 0.13 -0.04 1.90 2.07 3m4pB1 ARG 154 HB3 0.01 0.17 0.23 -0.04 1.80 2.16 3m4pB1 ARG 154 HG2 0.05 -0.01 -0.20 -0.04 1.67 1.47 3m4pB1 ARG 154 HG3 0.08 -0.13 -0.02 -0.04 1.67 1.56 3m4pB1 ARG 154 HD2 0.04 0.08 0.06 -0.04 3.22 3.37 3m4pB1 ARG 154 HD3 0.02 0.04 0.02 -0.04 3.22 3.26 3m4pB1 SER 155 H 0.02 0.56 -0.22 -0.55 8.46 8.28 3m4pB1 SER 155 HA 0.08 -0.05 0.36 -0.75 4.49 4.13 3m4pB1 SER 155 HB2 0.01 0.05 0.17 -0.04 3.95 4.14 3m4pB1 SER 155 HB3 0.01 0.23 0.20 -0.04 3.93 4.33 3m4pB1 GLU 156 H 0.07 0.46 -0.24 -0.55 8.60 8.35 3m4pB1 GLU 156 HA 0.21 -0.01 0.52 -0.75 4.29 4.26 3m4pB1 GLU 156 HB2 0.10 0.13 0.18 -0.04 2.09 2.47 3m4pB1 GLU 156 HB3 0.45 -0.05 0.03 -0.04 1.99 2.38 3m4pB1 GLU 156 HG2 0.03 0.08 0.04 -0.04 2.34 2.45 3m4pB1 GLU 156 HG3 -0.02 -0.01 -0.00 -0.04 2.34 2.27 3m4pB1 ILE 157 H 0.16 0.73 -0.02 -0.55 8.25 8.57 3m4pB1 ILE 157 HA 0.21 0.01 0.43 -0.75 4.18 4.08 3m4pB1 ILE 157 HB 0.17 0.12 0.19 -0.04 1.89 2.32 3m4pB1 ILE 157 HG12 0.11 -0.04 -0.01 -0.04 1.49 1.51 3m4pB1 ILE 157 HG13 0.12 0.09 0.04 -0.04 1.21 1.42 3m4pB1 ILE 157 HG23 0.25 -0.03 -0.12 -0.04 0.93 0.98 3m4pB1 ILE 157 HD13 0.09 -0.02 -0.10 -0.04 0.88 0.81 3m4pB1 GLN 158 H 0.21 0.63 -0.18 -0.55 8.47 8.59 3m4pB1 GLN 158 HA 0.35 -0.03 0.43 -0.75 4.36 4.36 3m4pB1 GLN 158 HB2 0.18 0.17 0.14 -0.04 2.15 2.59 3m4pB1 GLN 158 HB3 0.18 -0.06 0.02 -0.04 2.02 2.11 3m4pB1 GLN 158 HG2 0.17 -0.09 -0.01 -0.04 2.40 2.42 3m4pB1 GLN 158 HG3 0.17 0.15 0.00 -0.04 2.39 2.67 3m4pB1 GLN 158 HE21 0.08 -0.03 -0.03 -0.04 6.97 6.94 3m4pB1 GLN 158 HE22 0.12 0.04 -0.02 -0.04 7.69 7.79 3m4pB1 TRP 159 H 0.32 0.52 -0.13 -0.55 7.97 8.12 3m4pB1 TRP 159 HA -0.01 -0.02 0.42 -0.75 4.62 4.25 3m4pB1 TRP 159 HB2 -0.08 0.02 0.15 -0.04 3.23 3.27 3m4pB1 TRP 159 HB3 -0.17 0.17 0.24 -0.04 3.23 3.43 3m4pB1 TRP 159 HD1 -1.72 0.05 -0.09 -0.04 7.22 5.42 3m4pB1 TRP 159 HE1 -0.40 0.01 -0.06 -0.04 10.20 9.70 3m4pB1 TRP 159 HE3 -0.05 0.01 0.04 -0.04 7.59 7.54 3m4pB1 TRP 159 HZ2 -0.08 0.01 -0.02 -0.04 7.44 7.31 3m4pB1 TRP 159 HZ3 -0.04 -0.00 -0.01 -0.04 7.13 7.03 3m4pB1 TRP 159 HH2 -0.06 0.00 -0.01 -0.04 7.19 7.07 3m4pB1 TYR 160 H 0.21 0.59 -0.18 -0.55 8.29 8.36 3m4pB1 TYR 160 HA -0.29 -0.01 0.43 -0.75 4.56 3.93 3m4pB1 TYR 160 HB2 -0.03 0.14 0.13 -0.04 3.06 3.26 3m4pB1 TYR 160 HB3 -0.12 -0.04 0.11 -0.04 2.98 2.89 3m4pB1 TYR 160 HD2 0.10 0.07 -0.02 -0.04 7.15 7.26 3m4pB1 TYR 160 HE2 0.20 -0.02 -0.04 -0.04 6.85 6.95 3m4pB1 PHE 161 H 0.17 0.42 -0.26 -0.55 8.34 8.11 3m4pB1 PHE 161 HA -0.02 0.05 0.72 -0.75 4.62 4.61 3m4pB1 PHE 161 HB2 0.09 0.15 0.19 -0.04 3.15 3.54 3m4pB1 PHE 161 HB3 0.15 -0.06 -0.05 -0.04 3.06 3.06 3m4pB1 PHE 161 HD2 0.04 0.02 -0.04 -0.04 7.28 7.26 3m4pB1 PHE 161 HE2 0.00 -0.03 -0.10 -0.04 7.38 7.22 3m4pB1 PHE 161 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.20 3m4pB1 ARG 162 H 0.10 0.60 -0.00 -0.55 8.46 8.60 3m4pB1 ARG 162 HA 0.05 -0.01 0.38 -0.75 4.34 4.00 3m4pB1 ARG 162 HB2 -0.20 0.17 0.19 -0.04 1.90 2.02 3m4pB1 ARG 162 HB3 -0.04 -0.05 0.02 -0.04 1.80 1.70 3m4pB1 ARG 162 HG2 0.19 -0.08 0.02 -0.04 1.67 1.76 3m4pB1 ARG 162 HG3 0.14 0.24 0.08 -0.04 1.67 2.09 3m4pB1 ARG 162 HD2 0.16 0.00 -0.04 -0.04 3.22 3.31 3m4pB1 ARG 162 HD3 0.13 -0.02 -0.00 -0.04 3.22 3.28 3m4pB1 LYS 163 H -0.46 0.58 -0.12 -0.55 8.42 7.87 3m4pB1 LYS 163 HA -0.35 0.01 0.37 -0.75 4.32 3.60 3m4pB1 LYS 163 HB2 -1.04 0.10 0.07 -0.04 1.87 0.97 3m4pB1 LYS 163 HB3 -0.24 0.06 0.04 -0.04 1.79 1.61 3m4pB1 LYS 163 HG2 -0.11 -0.04 -0.06 -0.04 1.46 1.21 3m4pB1 LYS 163 HG3 -0.29 -0.02 0.03 -0.04 1.46 1.14 3m4pB1 LYS 163 HD2 0.00 0.00 -0.04 -0.04 1.69 1.61 3m4pB1 LYS 163 HD3 0.10 0.02 -0.05 -0.04 1.68 1.72 3m4pB1 LYS 163 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 3m4pB1 LYS 163 HE3 0.15 -0.01 -0.02 -0.04 2.99 3.07 3m4pB1 TYR 164 H -0.03 0.39 -0.34 -0.55 8.29 7.76 3m4pB1 TYR 164 HA -0.15 0.01 0.37 -0.75 4.56 4.03 3m4pB1 TYR 164 HB2 -0.22 0.06 0.15 -0.04 3.06 3.01 3m4pB1 TYR 164 HB3 -0.39 0.15 0.20 -0.04 2.98 2.90 3m4pB1 TYR 164 HD2 -0.72 0.01 -0.10 -0.04 7.15 6.29 3m4pB1 TYR 164 HE2 -0.20 -0.00 -0.14 -0.04 6.85 6.47 3m4pB1 TYR 165 H -0.12 0.47 -0.13 -0.55 8.29 7.96 3m4pB1 TYR 165 HA -0.28 -0.01 0.21 -0.75 4.56 3.73 3m4pB1 TYR 165 HB2 -0.71 0.10 0.03 -0.04 3.06 2.44 3m4pB1 TYR 165 HB3 -0.71 -0.02 -0.08 -0.04 2.98 2.13 3m4pB1 TYR 165 HD2 -1.03 0.10 -0.13 -0.04 7.15 6.05 3m4pB1 TYR 165 HE2 -0.21 -0.05 -0.11 -0.04 6.85 6.44 3m4pB1 HIS 166 H 0.04 0.44 -0.35 -0.55 8.41 8.00 3m4pB1 HIS 166 HA 0.05 0.10 0.67 -0.75 4.63 4.70 3m4pB1 HIS 166 HB2 -0.04 0.03 0.10 -0.04 3.26 3.32 3m4pB1 HIS 166 HB3 -0.11 0.05 0.16 -0.04 3.20 3.25 3m4pB1 HIS 166 HD2 0.07 0.02 0.05 -0.04 6.97 7.07 3m4pB1 HIS 166 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.68 3m4pB1 ASP 167 H -0.10 0.85 0.12 -0.55 8.40 8.73 3m4pB1 ASP 167 HA -0.26 -0.03 0.35 -0.75 4.63 3.93 3m4pB1 ASP 167 HB2 -0.21 0.09 0.17 -0.04 2.71 2.71 3m4pB1 ASP 167 HB3 -0.16 -0.08 0.05 -0.04 2.70 2.48 3m4pB1 ASN 168 H -0.27 0.50 -0.36 -0.55 8.53 7.85 3m4pB1 ASN 168 HA -0.16 0.10 0.67 -0.75 4.76 4.62 3m4pB1 ASN 168 HB2 -0.19 0.02 -0.07 -0.04 2.88 2.60 3m4pB1 ASN 168 HB3 0.10 -0.06 0.09 -0.04 2.79 2.87 3m4pB1 ASN 168 HD21 -0.92 -0.09 -0.07 -0.04 7.03 5.91 3m4pB1 ASN 168 HD22 -1.18 0.53 -0.01 -0.04 7.74 7.03 3m4pB1 HIS 169 H -0.35 0.52 -0.46 -0.55 8.41 7.57 3m4pB1 HIS 169 HA -0.03 0.07 0.33 -0.75 4.63 4.25 3m4pB1 HIS 169 HB2 -0.07 0.07 -0.11 -0.04 3.26 3.11 3m4pB1 HIS 169 HB3 -0.05 -0.06 0.13 -0.04 3.20 3.18 3m4pB1 HIS 169 HD2 -0.05 -0.04 -0.13 -0.04 6.97 6.70 3m4pB1 HIS 169 HE1 -0.07 -0.08 0.02 -0.04 7.75 7.57 3m4pB1 PHE 170 H 0.43 0.60 -0.01 -0.55 8.34 8.81 3m4pB1 PHE 170 HA 0.15 0.21 0.71 -0.75 4.62 4.93 3m4pB1 PHE 170 HB2 0.27 0.02 -0.01 -0.04 3.15 3.39 3m4pB1 PHE 170 HB3 0.39 -0.09 -0.27 -0.04 3.06 3.06 3m4pB1 PHE 170 HD2 0.14 0.03 -0.34 -0.04 7.28 7.08 3m4pB1 PHE 170 HE2 0.11 -0.04 -0.12 -0.04 7.38 7.29 3m4pB1 PHE 170 HZ -0.08 -0.07 -0.10 -0.04 7.32 7.03 3m4pB1 THR 171 H 0.17 0.65 0.25 -0.55 8.28 8.80 3m4pB1 THR 171 HA 0.16 0.09 0.84 -0.75 4.39 4.73 3m4pB1 THR 171 HB 0.06 -0.00 0.13 -0.04 4.32 4.46 3m4pB1 THR 171 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.09 3m4pB1 GLU 172 H 0.09 0.14 0.15 -0.55 8.60 8.43 3m4pB1 GLU 172 HA -0.70 0.26 0.77 -0.75 4.29 3.87 3m4pB1 GLU 172 HB2 -0.24 -0.00 0.06 -0.04 2.09 1.86 3m4pB1 GLU 172 HB3 -0.09 -0.05 0.11 -0.04 1.99 1.92 3m4pB1 GLU 172 HG2 -0.27 -0.01 -0.31 -0.04 2.34 1.71 3m4pB1 GLU 172 HG3 -0.79 0.02 0.08 -0.04 2.34 1.61 3m4pB1 ILE 173 H -0.34 0.56 0.41 -0.55 8.25 8.32 3m4pB1 ILE 173 HA -0.11 0.17 0.84 -0.75 4.18 4.33 3m4pB1 ILE 173 HB -0.09 -0.05 -0.05 -0.04 1.89 1.66 3m4pB1 ILE 173 HG12 -0.13 0.09 -0.09 -0.04 1.49 1.32 3m4pB1 ILE 173 HG13 -0.14 -0.06 -0.21 -0.04 1.21 0.76 3m4pB1 ILE 173 HG23 -0.06 0.04 -0.17 -0.04 0.93 0.69 3m4pB1 ILE 173 HD13 -0.04 -0.02 -0.22 -0.04 0.88 0.57 3m4pB1 GLN 174 H -0.10 0.19 0.03 -0.55 8.47 8.04 3m4pB1 GLN 174 HA -0.11 0.16 0.82 -0.75 4.36 4.48 3m4pB1 GLN 174 HB2 -0.08 0.01 0.00 -0.04 2.15 2.04 3m4pB1 GLN 174 HB3 -0.08 -0.02 0.19 -0.04 2.02 2.07 3m4pB1 GLN 174 HG2 -0.05 -0.04 0.01 -0.04 2.40 2.28 3m4pB1 GLN 174 HG3 -0.07 0.05 -0.10 -0.04 2.39 2.23 3m4pB1 GLN 174 HE21 -0.04 -0.05 0.02 -0.04 6.97 6.86 3m4pB1 GLN 174 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.57 3m4pB1 PRO 175 HA -0.27 0.14 0.55 -0.51 4.44 4.35 3m4pB1 PRO 175 HB2 -0.15 0.07 -0.01 -0.04 2.28 2.15 3m4pB1 PRO 175 HB3 -0.10 -0.01 -0.02 -0.04 2.02 1.86 3m4pB1 PRO 175 HG2 -0.06 0.03 -0.11 -0.04 2.03 1.85 3m4pB1 PRO 175 HG3 -0.05 -0.02 -0.05 -0.04 2.03 1.87 3m4pB1 PRO 175 HD2 -0.10 0.07 0.10 -0.04 3.68 3.71 3m4pB1 PRO 175 HD3 -0.12 0.21 -0.25 -0.04 3.65 3.45 3m4pB1 PRO 176 HA -0.14 0.07 0.53 -0.51 4.44 4.40 3m4pB1 PRO 176 HB2 -0.18 0.12 0.01 -0.04 2.28 2.19 3m4pB1 PRO 176 HB3 -0.22 0.04 0.11 -0.04 2.02 1.92 3m4pB1 PRO 176 HG2 -0.76 -0.01 0.08 -0.04 2.03 1.30 3m4pB1 PRO 176 HG3 -0.57 0.05 0.08 -0.04 2.03 1.56 3m4pB1 PRO 176 HD2 -1.18 0.03 0.20 -0.04 3.68 2.68 3m4pB1 PRO 176 HD3 -0.53 0.18 0.19 -0.04 3.65 3.45 3m4pB1 THR 177 H -0.04 0.11 0.19 -0.55 8.28 7.99 3m4pB1 THR 177 HA 0.08 0.17 0.78 -0.75 4.39 4.66 3m4pB1 THR 177 HB 0.18 -0.03 0.08 -0.04 4.32 4.52 3m4pB1 THR 177 HG23 0.05 0.04 -0.01 -0.04 1.22 1.26 3m4pB1 ILE 178 H -0.07 0.05 0.05 -0.55 8.25 7.72 3m4pB1 ILE 178 HA -0.07 0.25 0.91 -0.75 4.18 4.52 3m4pB1 ILE 178 HB -0.25 -0.03 0.09 -0.04 1.89 1.65 3m4pB1 ILE 178 HG12 -0.10 0.06 -0.12 -0.04 1.49 1.29 3m4pB1 ILE 178 HG13 -0.07 -0.11 -0.08 -0.04 1.21 0.90 3m4pB1 ILE 178 HG23 -0.42 0.01 -0.18 -0.04 0.93 0.29 3m4pB1 ILE 178 HD13 -0.04 0.01 -0.06 -0.04 0.88 0.74 3m4pB1 VAL 179 H -0.03 0.82 0.36 -0.55 8.24 8.84 3m4pB1 VAL 179 HA -0.01 0.17 0.81 -0.75 4.13 4.34 3m4pB1 VAL 179 HB 0.19 -0.19 0.10 -0.04 2.12 2.18 3m4pB1 VAL 179 HG13 0.21 0.00 -0.38 -0.04 0.97 0.76 3m4pB1 VAL 179 HG23 0.17 0.03 -0.20 -0.04 0.95 0.91 3m4pB1 LYS 180 H 0.08 0.15 0.08 -0.55 8.42 8.18 3m4pB1 LYS 180 HA -0.06 0.17 0.48 -0.75 4.32 4.15 3m4pB1 LYS 180 HB2 -0.04 0.04 0.23 -0.04 1.87 2.06 3m4pB1 LYS 180 HB3 -0.16 0.12 0.15 -0.04 1.79 1.86 3m4pB1 LYS 180 HG2 0.03 -0.08 0.01 -0.04 1.46 1.37 3m4pB1 LYS 180 HG3 0.05 -0.01 0.03 -0.04 1.46 1.50 3m4pB1 LYS 180 HD2 -0.01 0.06 0.05 -0.04 1.69 1.75 3m4pB1 LYS 180 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 3m4pB1 LYS 180 HE2 0.07 -0.02 0.00 -0.04 2.99 3.01 3m4pB1 LYS 180 HE3 0.05 -0.02 0.02 -0.04 2.99 3.00 3m4pB1 THR 181 H 0.22 -0.00 -0.11 -0.55 8.28 7.84 3m4pB1 THR 181 HA 0.20 0.19 0.44 -0.75 4.39 4.47 3m4pB1 THR 181 HB 0.23 -0.01 0.03 -0.04 4.32 4.53 3m4pB1 THR 181 HG23 0.28 0.01 0.00 -0.04 1.22 1.48 3m4pB1 THR 188 HA -0.11 -0.04 0.40 -0.75 4.39 3.89 3m4pB1 THR 188 HB -0.14 -0.02 0.13 -0.04 4.32 4.26 3m4pB1 THR 188 HG23 -0.08 -0.01 0.03 -0.04 1.22 1.13 3m4pB1 LEU 189 H -0.20 0.13 0.17 -0.55 8.37 7.92 3m4pB1 LEU 189 HA -0.16 0.16 0.76 -0.75 4.35 4.36 3m4pB1 LEU 189 HB2 -0.19 -0.02 -0.17 -0.04 1.64 1.22 3m4pB1 LEU 189 HB3 0.05 0.16 -0.04 -0.04 1.64 1.76 3m4pB1 LEU 189 HG -0.13 -0.03 -1.74 -0.04 1.64 -0.30 3m4pB1 LEU 189 HD13 0.09 0.02 -0.16 -0.04 0.93 0.84 3m4pB1 LEU 189 HD23 -0.01 0.01 -0.58 -0.04 0.89 0.27 3m4pB1 PHE 190 H 0.05 0.19 0.10 -0.55 8.34 8.12 3m4pB1 PHE 190 HA 0.02 0.10 0.57 -0.75 4.62 4.55 3m4pB1 PHE 190 HB2 -0.05 -0.07 0.15 -0.04 3.15 3.13 3m4pB1 PHE 190 HB3 -0.02 0.05 -0.06 -0.04 3.06 2.99 3m4pB1 PHE 190 HD2 0.04 0.01 -0.03 -0.04 7.28 7.26 3m4pB1 PHE 190 HE2 0.14 0.05 -0.10 -0.04 7.38 7.43 3m4pB1 PHE 190 HZ 0.11 0.04 -0.07 -0.04 7.32 7.36 3m4pB1 LYS 191 H 0.17 0.15 0.19 -0.55 8.42 8.39 3m4pB1 LYS 191 HA 0.37 0.18 0.68 -0.75 4.32 4.79 3m4pB1 LEU 192 H 0.09 0.85 0.48 -0.55 8.37 9.25 3m4pB1 LEU 192 HA 0.03 0.16 0.89 -0.75 4.35 4.67 3m4pB1 LEU 192 HB2 -0.02 -0.02 0.00 -0.04 1.64 1.56 3m4pB1 LEU 192 HB3 -0.01 -0.01 -0.10 -0.04 1.64 1.48 3m4pB1 LEU 192 HG -0.01 -0.07 -0.40 -0.04 1.64 1.12 3m4pB1 LEU 192 HD13 -0.02 0.00 -0.22 -0.04 0.93 0.65 3m4pB1 LEU 192 HD23 -0.04 0.05 -0.37 -0.04 0.89 0.48 3m4pB1 GLN 193 H -0.01 0.17 0.06 -0.55 8.47 8.15 3m4pB1 GLN 193 HA 0.02 0.14 0.76 -0.75 4.36 4.52 3m4pB1 GLN 193 HB2 0.01 -0.01 -0.00 -0.04 2.15 2.10 3m4pB1 GLN 193 HB3 -0.02 -0.04 0.15 -0.04 2.02 2.08 3m4pB1 GLN 193 HG2 0.00 -0.04 -0.06 -0.04 2.40 2.27 3m4pB1 GLN 193 HG3 0.00 0.14 -0.37 -0.04 2.39 2.12 3m4pB1 GLN 193 HE21 0.02 -0.00 -0.07 -0.04 6.97 6.88 3m4pB1 GLN 193 HE22 0.02 0.01 -0.07 -0.04 7.69 7.60 3m4pB1 TYR 194 H 0.09 0.31 -0.06 -0.55 8.29 8.07 3m4pB1 TYR 194 HA -0.26 0.01 0.48 -0.75 4.56 4.03 3m4pB1 TYR 194 HB2 -0.09 -0.07 -0.09 -0.04 3.06 2.77 3m4pB1 TYR 194 HB3 -0.04 0.21 0.04 -0.04 2.98 3.15 3m4pB1 TYR 194 HD2 -0.07 0.01 -0.06 -0.04 7.15 6.99 3m4pB1 TYR 194 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 3m4pB1 PHE 195 H -0.50 0.24 0.10 -0.55 8.34 7.64 3m4pB1 PHE 195 HA -0.11 0.02 0.33 -0.75 4.62 4.10 3m4pB1 PHE 195 HB2 -0.26 0.07 0.15 -0.04 3.15 3.06 3m4pB1 PHE 195 HB3 -0.15 -0.01 0.10 -0.04 3.06 2.97 3m4pB1 PHE 195 HD2 -0.57 0.03 -0.08 -0.04 7.28 6.62 3m4pB1 PHE 195 HE2 -0.29 0.00 -0.02 -0.04 7.38 7.03 3m4pB1 PHE 195 HZ -0.12 0.00 -0.01 -0.04 7.32 7.14 3m4pB1 ASN 196 H 0.12 0.12 0.30 -0.55 8.53 8.52 3m4pB1 ASN 196 HA 0.04 0.18 0.80 -0.75 4.76 5.03 3m4pB1 ASN 196 HB2 0.03 -0.05 0.11 -0.04 2.88 2.94 3m4pB1 ASN 196 HB3 0.02 0.00 -0.01 -0.04 2.79 2.77 3m4pB1 ASN 196 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 3m4pB1 ASN 196 HD22 -0.00 -0.00 -0.01 -0.04 7.74 7.68 3m4pB1 GLU 197 H 0.08 0.01 0.17 -0.55 8.60 8.31 3m4pB1 GLU 197 HA 0.04 0.10 0.67 -0.75 4.29 4.34 3m4pB1 GLU 197 HB2 0.04 0.12 0.09 -0.04 2.09 2.30 3m4pB1 GLU 197 HB3 0.05 -0.07 0.13 -0.04 1.99 2.07 3m4pB1 GLU 197 HG2 0.14 -0.10 0.17 -0.04 2.34 2.52 3m4pB1 GLU 197 HG3 0.22 0.05 0.02 -0.04 2.34 2.59 3m4pB1 PRO 198 HA -0.01 0.05 0.74 -0.51 4.44 4.72 3m4pB1 PRO 198 HB2 -0.04 -0.02 0.02 -0.04 2.28 2.20 3m4pB1 PRO 198 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 3m4pB1 PRO 198 HG2 0.03 -0.00 0.08 -0.04 2.03 2.10 3m4pB1 PRO 198 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 3m4pB1 PRO 198 HD2 0.01 0.03 0.25 -0.04 3.68 3.93 3m4pB1 PRO 198 HD3 0.02 0.30 0.24 -0.04 3.65 4.17 3m4pB1 ALA 199 H -0.12 0.74 0.40 -0.55 8.40 8.87 3m4pB1 ALA 199 HA -0.63 0.13 0.67 -0.75 4.34 3.75 3m4pB1 ALA 199 HB3 -0.17 0.01 -0.09 -0.04 1.41 1.12 3m4pB1 TYR 200 H -0.19 0.88 0.42 -0.55 8.29 8.85 3m4pB1 TYR 200 HA 0.02 0.30 1.09 -0.75 4.56 5.21 3m4pB1 TYR 200 HB2 0.04 -0.08 -0.16 -0.04 3.06 2.82 3m4pB1 TYR 200 HB3 0.04 0.01 -0.12 -0.04 2.98 2.87 3m4pB1 TYR 200 HD2 0.04 0.03 -0.26 -0.04 7.15 6.91 3m4pB1 TYR 200 HE2 0.03 0.04 -0.12 -0.04 6.85 6.76 3m4pB1 LEU 201 H 0.15 0.43 0.26 -0.55 8.37 8.66 3m4pB1 LEU 201 HA -0.02 0.19 0.83 -0.75 4.35 4.60 3m4pB1 LEU 201 HB2 0.01 -0.09 0.15 -0.04 1.64 1.67 3m4pB1 LEU 201 HB3 -0.57 0.05 0.04 -0.04 1.64 1.13 3m4pB1 LEU 201 HG -0.09 0.03 -0.01 -0.04 1.64 1.53 3m4pB1 LEU 201 HD13 -0.72 -0.01 -0.05 -0.04 0.93 0.11 3m4pB1 LEU 201 HD23 -0.21 -0.01 -0.10 -0.04 0.89 0.53 3m4pB1 THR 202 H 0.15 0.55 0.32 -0.55 8.28 8.75 3m4pB1 THR 202 HA 0.18 -0.03 0.24 -0.75 4.39 4.02 3m4pB1 THR 202 HB 0.17 0.09 0.08 -0.04 4.32 4.63 3m4pB1 THR 202 HG23 0.21 0.01 -0.00 -0.04 1.22 1.39 3m4pB1 GLN 203 H 0.16 0.02 0.24 -0.55 8.47 8.34 3m4pB1 GLN 203 HA 0.21 0.16 0.99 -0.75 4.36 4.96 3m4pB1 GLN 203 HB2 0.15 0.02 0.18 -0.04 2.15 2.45 3m4pB1 GLN 203 HB3 0.13 0.13 0.09 -0.04 2.02 2.33 3m4pB1 GLN 203 HG2 0.12 -0.09 0.10 -0.04 2.40 2.48 3m4pB1 GLN 203 HG3 0.12 -0.05 -0.13 -0.04 2.39 2.29 3m4pB1 GLN 203 HE21 0.07 0.03 -0.01 -0.04 6.97 7.02 3m4pB1 GLN 203 HE22 0.09 -0.08 -0.01 -0.04 7.69 7.65 3m4pB1 SER 204 H 0.14 0.13 0.20 -0.55 8.46 8.39 3m4pB1 SER 204 HA 0.12 0.16 0.46 -0.75 4.49 4.47 3m4pB1 SER 204 HB2 0.21 0.26 -0.05 -0.04 3.95 4.33 3m4pB1 SER 204 HB3 0.08 -0.05 -0.04 -0.04 3.93 3.88 3m4pB1 SER 205 H -0.12 0.26 0.05 -0.55 8.46 8.11 3m4pB1 SER 205 HA 0.16 0.21 0.83 -0.75 4.49 4.94 3m4pB1 SER 205 HB2 -0.07 0.05 -0.00 -0.04 3.95 3.89 3m4pB1 SER 205 HB3 0.06 -0.00 0.09 -0.04 3.93 4.04 3m4pB1 GLN 206 H -0.06 0.12 -0.30 -0.55 8.47 7.68 3m4pB1 GLN 206 HA -0.07 0.12 0.22 -0.75 4.36 3.87 3m4pB1 GLN 206 HB2 -0.13 0.05 0.00 -0.04 2.15 2.04 3m4pB1 GLN 206 HB3 -0.19 -0.02 -0.00 -0.04 2.02 1.76 3m4pB1 GLN 206 HG2 -0.21 0.00 -0.36 -0.04 2.40 1.79 3m4pB1 GLN 206 HG3 -0.15 0.04 -0.10 -0.04 2.39 2.14 3m4pB1 GLN 206 HE21 -2.51 -0.02 -0.15 -0.04 6.97 4.26 3m4pB1 GLN 206 HE22 -0.64 0.02 -0.17 -0.04 7.69 6.86 3m4pB1 LEU 207 H -0.13 0.12 -0.24 -0.55 8.37 7.58 3m4pB1 LEU 207 HA -0.02 0.10 0.23 -0.75 4.35 3.90 3m4pB1 LEU 207 HB2 -0.22 -0.00 0.02 -0.04 1.64 1.40 3m4pB1 LEU 207 HB3 -0.30 0.06 -0.07 -0.04 1.64 1.29 3m4pB1 LEU 207 HG -1.27 0.05 -0.04 -0.04 1.64 0.34 3m4pB1 LEU 207 HD13 -0.37 -0.01 -0.11 -0.04 0.93 0.40 3m4pB1 LEU 207 HD23 -0.40 0.02 -0.03 -0.04 0.89 0.43 3m4pB1 TYR 208 H 0.01 0.07 -0.32 -0.55 8.29 7.49 3m4pB1 TYR 208 HA 0.19 0.09 0.45 -0.75 4.56 4.54 3m4pB1 TYR 208 HB2 -0.01 0.09 0.06 -0.04 3.06 3.16 3m4pB1 TYR 208 HB3 -0.07 0.04 -0.02 -0.04 2.98 2.90 3m4pB1 TYR 208 HD2 -0.30 0.02 0.01 -0.04 7.15 6.83 3m4pB1 TYR 208 HE2 -0.56 0.03 -0.02 -0.04 6.85 6.26 3m4pB1 LEU 209 H 0.11 0.43 -0.21 -0.55 8.37 8.15 3m4pB1 LEU 209 HA 0.05 0.07 0.35 -0.75 4.35 4.06 3m4pB1 LEU 209 HB2 0.01 0.07 0.08 -0.04 1.64 1.75 3m4pB1 LEU 209 HB3 0.01 -0.02 -0.15 -0.04 1.64 1.45 3m4pB1 LEU 209 HG -0.02 0.05 -0.15 -0.04 1.64 1.48 3m4pB1 LEU 209 HD13 -0.07 -0.03 -0.31 -0.04 0.93 0.47 3m4pB1 LEU 209 HD23 -0.03 0.01 -0.27 -0.04 0.89 0.56 3m4pB1 GLU 210 H 0.11 0.57 -0.13 -0.55 8.60 8.60 3m4pB1 GLU 210 HA -0.04 -0.01 0.30 -0.75 4.29 3.79 3m4pB1 GLU 210 HB2 0.30 0.11 0.08 -0.04 2.09 2.54 3m4pB1 GLU 210 HB3 0.02 0.01 -0.03 -0.04 1.99 1.95 3m4pB1 GLU 210 HG2 0.17 -0.04 -0.08 -0.04 2.34 2.35 3m4pB1 GLU 210 HG3 0.09 0.11 -0.05 -0.04 2.34 2.45 3m4pB1 SER 211 H 0.24 0.30 -0.48 -0.55 8.46 7.97 3m4pB1 SER 211 HA 0.15 0.07 0.45 -0.75 4.49 4.41 3m4pB1 SER 211 HB2 0.42 0.01 0.10 -0.04 3.95 4.44 3m4pB1 SER 211 HB3 0.63 0.01 0.09 -0.04 3.93 4.62 3m4pB1 VAL 212 H 0.05 0.44 -0.46 -0.55 8.24 7.72 3m4pB1 VAL 212 HA 0.03 0.14 0.66 -0.75 4.13 4.21 3m4pB1 VAL 212 HB 0.04 0.16 0.05 -0.04 2.12 2.33 3m4pB1 VAL 212 HG13 0.01 0.02 -0.15 -0.04 0.97 0.81 3m4pB1 VAL 212 HG23 0.00 -0.03 -0.01 -0.04 0.95 0.87 3m4pB1 ILE 213 H -0.03 0.27 -0.01 -0.55 8.25 7.93 3m4pB1 ILE 213 HA -0.03 0.31 0.32 -0.75 4.18 4.03 3m4pB1 ILE 213 HB -0.09 -0.04 -0.12 -0.04 1.89 1.59 3m4pB1 ILE 213 HG12 -0.18 0.21 0.07 -0.04 1.49 1.54 3m4pB1 ILE 213 HG13 -0.21 0.03 -0.15 -0.04 1.21 0.84 3m4pB1 ILE 213 HG23 -0.03 0.07 -0.14 -0.04 0.93 0.78 3m4pB1 ILE 213 HD13 -0.39 -0.04 -0.16 -0.04 0.88 0.25 3m4pB1 ALA 214 H -0.06 0.18 -0.30 -0.55 8.40 7.68 3m4pB1 ALA 214 HA -0.05 0.03 0.35 -0.75 4.34 3.92 3m4pB1 ALA 214 HB3 -0.01 0.03 0.06 -0.04 1.41 1.44 3m4pB1 SER 215 H -0.00 0.35 -0.57 -0.55 8.46 7.69 3m4pB1 SER 215 HA 0.01 0.14 0.82 -0.75 4.49 4.71 3m4pB1 SER 215 HB2 0.02 -0.05 -0.02 -0.04 3.95 3.86 3m4pB1 SER 215 HB3 0.01 0.09 0.16 -0.04 3.93 4.14 3m4pB1 LEU 216 H -0.00 0.48 0.22 -0.55 8.37 8.52 3m4pB1 LEU 216 HA 0.00 0.07 0.57 -0.75 4.35 4.24 3m4pB1 LEU 216 HB2 0.00 0.11 -0.05 -0.04 1.64 1.66 3m4pB1 LEU 216 HB3 0.01 -0.03 0.08 -0.04 1.64 1.65 3m4pB1 LEU 216 HG 0.00 0.01 0.06 -0.04 1.64 1.67 3m4pB1 LEU 216 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3m4pB1 LEU 216 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 3m4pB1 GLY 217 H -0.01 0.32 -0.07 -0.55 8.43 8.12 3m4pB1 GLY 217 HA2 -0.02 0.03 0.34 -0.51 4.01 3.85 3m4pB1 GLY 217 HA3 -0.03 0.07 0.67 -0.51 4.01 4.22 3m4pB1 LYS 218 H -0.12 0.08 0.23 -0.55 8.42 8.06 3m4pB1 LYS 218 HA -0.13 0.07 0.63 -0.75 4.32 4.14 3m4pB1 LYS 218 HB2 -0.49 0.16 0.24 -0.04 1.87 1.74 3m4pB1 LYS 218 HB3 -1.28 -0.03 0.05 -0.04 1.79 0.49 3m4pB1 LYS 218 HG2 -0.30 -0.08 0.17 -0.04 1.46 1.20 3m4pB1 LYS 218 HG3 -0.24 -0.02 0.20 -0.04 1.46 1.36 3m4pB1 LYS 218 HD2 -1.13 -0.04 -0.01 -0.04 1.69 0.47 3m4pB1 LYS 218 HD3 -0.28 -0.07 0.03 -0.04 1.68 1.33 3m4pB1 LYS 218 HE2 -0.21 -0.08 0.08 -0.04 2.99 2.74 3m4pB1 LYS 218 HE3 -0.49 0.19 -0.03 -0.04 2.99 2.62 3m4pB1 SER 219 H 0.11 0.44 0.47 -0.55 8.46 8.93 3m4pB1 SER 219 HA 0.23 0.17 0.94 -0.75 4.49 5.08 3m4pB1 SER 219 HB2 0.04 -0.12 0.06 -0.04 3.95 3.90 3m4pB1 SER 219 HB3 0.03 -0.03 0.09 -0.04 3.93 3.97 3m4pB1 PHE 220 H 0.09 0.69 0.31 -0.55 8.34 8.87 3m4pB1 PHE 220 HA -0.12 0.06 0.83 -0.75 4.62 4.64 3m4pB1 PHE 220 HB2 -0.55 0.14 0.24 -0.04 3.15 2.94 3m4pB1 PHE 220 HB3 -0.20 -0.04 -0.23 -0.04 3.06 2.55 3m4pB1 PHE 220 HD2 -0.19 0.04 -0.30 -0.04 7.28 6.79 3m4pB1 PHE 220 HE2 -0.03 0.03 -0.18 -0.04 7.38 7.15 3m4pB1 PHE 220 HZ -0.00 -0.00 -0.07 -0.04 7.32 7.21 3m4pB1 CYS 221 H -0.10 0.61 0.40 -0.55 8.50 8.86 3m4pB1 CYS 221 HA -0.55 0.18 0.63 -0.75 4.58 4.09 3m4pB1 CYS 221 HB2 -0.18 0.06 0.17 -0.04 2.97 2.98 3m4pB1 CYS 221 HB3 -0.20 0.04 -0.02 -0.04 2.97 2.74 3m4pB1 MET 222 H -0.14 0.26 0.09 -0.55 8.47 8.12 3m4pB1 MET 222 HA -0.02 0.28 1.01 -0.75 4.52 5.03 3m4pB1 MET 222 HB2 0.17 0.01 -0.15 -0.04 2.15 2.14 3m4pB1 MET 222 HB3 0.08 0.01 0.17 -0.04 2.03 2.25 3m4pB1 MET 222 HG2 0.04 -0.02 -0.15 -0.04 2.63 2.45 3m4pB1 MET 222 HG3 0.01 -0.02 -0.07 -0.04 2.56 2.44 3m4pB1 MET 222 HE3 0.09 -0.01 -0.05 -0.04 2.10 2.09 3m4pB1 LEU 223 H -0.05 0.52 0.25 -0.55 8.37 8.54 3m4pB1 LEU 223 HA -0.03 0.11 0.66 -0.75 4.35 4.34 3m4pB1 LEU 223 HB2 -0.04 -0.11 0.18 -0.04 1.64 1.64 3m4pB1 LEU 223 HB3 -0.05 0.10 -0.15 -0.04 1.64 1.50 3m4pB1 LEU 223 HG -0.05 0.13 -0.21 -0.04 1.64 1.47 3m4pB1 LEU 223 HD13 -0.04 -0.00 -0.07 -0.04 0.93 0.78 3m4pB1 LEU 223 HD23 -0.09 -0.01 -0.13 -0.04 0.89 0.62 3m4pB1 SER 224 H -0.07 0.11 0.14 -0.55 8.46 8.10 3m4pB1 SER 224 HA -0.29 0.15 0.46 -0.75 4.49 4.06 3m4pB1 SER 224 HB2 -0.07 -0.04 0.11 -0.04 3.95 3.91 3m4pB1 SER 224 HB3 -0.75 0.08 -0.04 -0.04 3.93 3.18 3m4pB1 SER 225 H -0.67 0.55 0.43 -0.55 8.46 8.22 3m4pB1 SER 225 HA -0.08 0.12 0.25 -0.75 4.49 4.03 3m4pB1 SER 225 HB2 -0.87 -0.05 0.03 -0.04 3.95 3.03 3m4pB1 SER 225 HB3 -0.01 0.15 -0.02 -0.04 3.93 4.00 3m4pB1 TYR 226 H 0.25 0.47 0.32 -0.55 8.29 8.79 3m4pB1 TYR 226 HA 0.24 0.34 1.11 -0.75 4.56 5.50 3m4pB1 TYR 226 HB2 0.29 0.08 0.01 -0.04 3.06 3.40 3m4pB1 TYR 226 HB3 0.56 -0.00 0.05 -0.04 2.98 3.55 3m4pB1 TYR 226 HD2 0.06 0.16 -0.11 -0.04 7.15 7.23 3m4pB1 TYR 226 HE2 -0.01 -0.01 -0.10 -0.04 6.85 6.70 3m4pB1 ARG 227 H 0.43 0.60 0.26 -0.55 8.46 9.20 3m4pB1 ARG 227 HA 0.07 0.13 0.86 -0.75 4.34 4.65 3m4pB1 ALA 228 H -0.26 0.41 0.12 -0.55 8.40 8.12 3m4pB1 ALA 228 HA -0.42 0.14 0.73 -0.75 4.34 4.04 3m4pB1 ALA 228 HB3 -1.15 0.02 -0.17 -0.04 1.41 0.06 3m4pB1 GLU 229 H -0.09 0.04 -0.22 -0.55 8.60 7.78 3m4pB1 GLU 229 HA -0.07 0.06 0.59 -0.75 4.29 4.11 3m4pB1 GLU 229 HB2 -0.08 0.02 -0.05 -0.04 2.09 1.94 3m4pB1 GLU 229 HB3 -0.09 0.06 0.09 -0.04 1.99 2.01 3m4pB1 GLU 229 HG2 -0.08 -0.02 0.03 -0.04 2.34 2.23 3m4pB1 GLU 229 HG3 -0.05 0.02 -0.00 -0.04 2.34 2.26 3m4pB1 GLN 230 H -0.03 0.12 0.19 -0.55 8.47 8.20 3m4pB1 GLN 230 HA 0.04 0.09 0.63 -0.75 4.36 4.37 3m4pB1 GLN 230 HB2 0.02 0.06 0.09 -0.04 2.15 2.27 3m4pB1 GLN 230 HB3 0.00 -0.02 0.09 -0.04 2.02 2.05 3m4pB1 GLN 230 HG2 0.02 0.00 -0.14 -0.04 2.40 2.24 3m4pB1 GLN 230 HG3 0.04 -0.10 0.06 -0.04 2.39 2.35 3m4pB1 GLN 230 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.95 3m4pB1 GLN 230 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 3m4pB1 SER 231 H 0.04 0.12 0.14 -0.55 8.46 8.21 3m4pB1 SER 231 HA 0.01 0.09 0.41 -0.75 4.49 4.24 3m4pB1 SER 231 HB2 0.04 0.05 -0.35 -0.04 3.95 3.65 3m4pB1 SER 231 HB3 0.04 0.11 -0.05 -0.04 3.93 3.99 3m4pB1 ARG 232 H 0.01 0.12 0.21 -0.55 8.46 8.25 3m4pB1 ARG 232 HA 0.01 0.16 0.74 -0.75 4.34 4.50 3m4pB1 THR 233 H 0.02 0.05 0.16 -0.55 8.28 7.97 3m4pB1 THR 233 HA 0.03 0.13 0.77 -0.75 4.39 4.57 3m4pB1 THR 233 HB 0.03 -0.04 0.10 -0.04 4.32 4.37 3m4pB1 THR 233 HG23 0.05 0.00 0.03 -0.04 1.22 1.26 3m4pB1 VAL 234 H 0.03 0.10 0.04 -0.55 8.24 7.87 3m4pB1 VAL 234 HA 0.12 0.25 0.80 -0.75 4.13 4.55 3m4pB1 VAL 234 HB -0.05 -0.08 0.15 -0.04 2.12 2.10 3m4pB1 VAL 234 HG13 0.00 0.05 -0.31 -0.04 0.97 0.67 3m4pB1 VAL 234 HG23 -0.02 0.02 0.03 -0.04 0.95 0.93 3m4pB1 ARG 235 H -0.06 0.15 0.09 -0.55 8.46 8.08 3m4pB1 ARG 235 HA -0.09 -0.07 0.27 -0.75 4.34 3.70 3m4pB1 ARG 235 HB2 -0.20 0.23 0.33 -0.04 1.90 2.22 3m4pB1 ARG 235 HB3 -0.15 0.01 0.22 -0.04 1.80 1.84 3m4pB1 ARG 235 HG2 -0.04 -0.09 -0.11 -0.04 1.67 1.39 3m4pB1 ARG 235 HG3 -0.05 0.13 0.01 -0.04 1.67 1.72 3m4pB1 ARG 235 HD2 -0.02 0.12 0.02 -0.04 3.22 3.29 3m4pB1 ARG 235 HD3 -0.03 -0.13 0.11 -0.04 3.22 3.13 3m4pB1 HIS 236 H 0.02 -0.02 -0.52 -0.55 8.41 7.35 3m4pB1 HIS 236 HA -0.09 0.13 0.78 -0.75 4.63 4.70 3m4pB1 HIS 236 HB2 -0.01 -0.03 0.09 -0.04 3.26 3.27 3m4pB1 HIS 236 HB3 -0.02 0.12 -0.00 -0.04 3.20 3.26 3m4pB1 HIS 236 HD2 -0.13 0.01 -0.03 -0.04 6.97 6.77 3m4pB1 HIS 236 HE1 -0.03 -0.11 -0.05 -0.04 7.75 7.51 3m4pB1 LEU 237 H 0.01 0.13 -0.04 -0.55 8.37 7.92 3m4pB1 LEU 237 HA 0.21 0.08 0.67 -0.75 4.35 4.56 3m4pB1 LEU 237 HB2 0.17 -0.06 -0.15 -0.04 1.64 1.57 3m4pB1 LEU 237 HB3 0.20 0.12 0.18 -0.04 1.64 2.10 3m4pB1 LEU 237 HG 0.06 -0.09 -0.11 -0.04 1.64 1.46 3m4pB1 LEU 237 HD13 0.10 0.01 0.01 -0.04 0.93 1.01 3m4pB1 LEU 237 HD23 0.19 -0.01 -0.06 -0.04 0.89 0.98 3m4pB1 ALA 238 H 0.26 0.65 0.27 -0.55 8.40 9.03 3m4pB1 ALA 238 HA 0.35 0.36 0.82 -0.75 4.34 5.12 3m4pB1 ALA 238 HB3 0.32 -0.05 -0.08 -0.04 1.41 1.55 3m4pB1 GLU 239 H 0.18 0.20 0.16 -0.55 8.60 8.59 3m4pB1 GLU 239 HA -0.08 0.36 0.97 -0.75 4.29 4.79 3m4pB1 GLU 239 HB2 0.15 0.02 -0.02 -0.04 2.09 2.19 3m4pB1 GLU 239 HB3 0.07 -0.06 0.13 -0.04 1.99 2.09 3m4pB1 GLU 239 HG2 -0.11 -0.06 -0.26 -0.04 2.34 1.88 3m4pB1 GLU 239 HG3 -0.54 0.06 0.03 -0.04 2.34 1.84 3m4pB1 TYR 240 H -0.29 0.62 0.27 -0.55 8.29 8.34 3m4pB1 TYR 240 HA -0.02 0.09 0.73 -0.75 4.56 4.62 3m4pB1 TYR 240 HB2 -0.02 -0.08 0.04 -0.04 3.06 2.97 3m4pB1 TYR 240 HB3 0.00 0.02 -0.29 -0.04 2.98 2.67 3m4pB1 TYR 240 HD2 -0.04 0.03 -0.34 -0.04 7.15 6.76 3m4pB1 TYR 240 HE2 -0.31 0.03 -0.22 -0.04 6.85 6.30 3m4pB1 LEU 241 H 0.09 0.11 0.13 -0.55 8.37 8.15 3m4pB1 LEU 241 HA -0.08 0.11 0.40 -0.75 4.35 4.02 3m4pB1 LEU 241 HB2 0.03 0.03 0.07 -0.04 1.64 1.72 3m4pB1 LEU 241 HB3 0.06 -0.12 0.14 -0.04 1.64 1.68 3m4pB1 LEU 241 HG 0.02 0.02 -0.30 -0.04 1.64 1.35 3m4pB1 LEU 241 HD13 -0.01 0.03 -0.19 -0.04 0.93 0.72 3m4pB1 LEU 241 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 3m4pB1 HIS 242 H -0.05 0.77 0.27 -0.55 8.41 8.84 3m4pB1 HIS 242 HA 0.08 0.12 0.74 -0.75 4.63 4.82 3m4pB1 HIS 242 HB2 -0.49 -0.00 0.02 -0.04 3.26 2.75 3m4pB1 HIS 242 HB3 -0.14 0.02 0.10 -0.04 3.20 3.14 3m4pB1 HIS 242 HD2 0.10 0.14 0.02 -0.04 6.97 7.19 3m4pB1 HIS 242 HE1 0.12 0.01 0.07 -0.04 7.75 7.91 3m4pB1 LEU 243 H 0.19 0.67 0.45 -0.55 8.37 9.14 3m4pB1 LEU 243 HA -0.02 0.20 1.09 -0.75 4.35 4.87 3m4pB1 LEU 243 HB2 -0.12 -0.02 0.07 -0.04 1.64 1.54 3m4pB1 LEU 243 HB3 -0.06 -0.03 0.21 -0.04 1.64 1.72 3m4pB1 LEU 243 HG -0.00 -0.04 -0.30 -0.04 1.64 1.25 3m4pB1 LEU 243 HD13 -0.17 0.03 0.01 -0.04 0.93 0.76 3m4pB1 LEU 243 HD23 -0.33 -0.00 -0.07 -0.04 0.89 0.44 3m4pB1 GLU 244 H -0.09 0.79 0.49 -0.55 8.60 9.25 3m4pB1 GLU 244 HA -0.19 0.28 1.14 -0.75 4.29 4.76 3m4pB1 GLU 244 HB2 -0.22 0.01 0.03 -0.04 2.09 1.86 3m4pB1 GLU 244 HB3 -0.19 -0.02 0.02 -0.04 1.99 1.76 3m4pB1 GLU 244 HG2 -0.24 0.08 0.09 -0.04 2.34 2.23 3m4pB1 GLU 244 HG3 -0.57 -0.01 -0.52 -0.04 2.34 1.20 3m4pB1 ALA 245 H -0.42 0.49 0.43 -0.55 8.40 8.36 3m4pB1 ALA 245 HA -0.04 0.21 0.82 -0.75 4.34 4.58 3m4pB1 ALA 245 HB3 -0.20 0.02 0.02 -0.04 1.41 1.21 3m4pB1 GLU 246 H 0.10 0.73 0.39 -0.55 8.60 9.28 3m4pB1 GLU 246 HA 0.04 0.13 0.99 -0.75 4.29 4.70 3m4pB1 GLU 246 HB2 0.01 -0.11 -0.21 -0.04 2.09 1.74 3m4pB1 GLU 246 HB3 0.02 0.06 -0.11 -0.04 1.99 1.93 3m4pB1 GLU 246 HG2 0.06 -0.02 -0.22 -0.04 2.34 2.12 3m4pB1 GLU 246 HG3 0.10 0.09 -0.14 -0.04 2.34 2.35 3m4pB1 LEU 247 H 0.07 0.72 0.37 -0.55 8.37 8.99 3m4pB1 LEU 247 HA -0.03 0.20 0.98 -0.75 4.35 4.74 3m4pB1 LEU 247 HB2 0.03 -0.11 0.07 -0.04 1.64 1.59 3m4pB1 LEU 247 HB3 -0.03 0.14 0.01 -0.04 1.64 1.71 3m4pB1 LEU 247 HG 0.09 0.10 -0.22 -0.04 1.64 1.57 3m4pB1 LEU 247 HD13 0.18 -0.09 -0.19 -0.04 0.93 0.79 3m4pB1 LEU 247 HD23 -0.17 -0.00 -0.09 -0.04 0.89 0.58 3m4pB1 PRO 248 HA -0.15 0.07 0.73 -0.51 4.44 4.58 3m4pB1 PRO 248 HB2 -0.46 0.06 -0.05 -0.04 2.28 1.79 3m4pB1 PRO 248 HB3 -0.24 0.01 -0.04 -0.04 2.02 1.70 3m4pB1 PRO 248 HG2 0.04 0.06 0.01 -0.04 2.03 2.10 3m4pB1 PRO 248 HG3 -0.05 0.11 -0.02 -0.04 2.03 2.03 3m4pB1 PRO 248 HD2 -0.07 0.08 0.24 -0.04 3.68 3.89 3m4pB1 PRO 248 HD3 -0.06 0.18 -0.07 -0.04 3.65 3.66 3m4pB1 PHE 249 H -0.50 0.29 0.21 -0.55 8.34 7.79 3m4pB1 PHE 249 HA -0.15 0.03 0.45 -0.75 4.62 4.20 3m4pB1 PHE 249 HB2 -0.07 0.14 0.01 -0.04 3.15 3.19 3m4pB1 PHE 249 HB3 -0.08 -0.05 0.19 -0.04 3.06 3.08 3m4pB1 PHE 249 HD2 -0.10 0.01 -0.02 -0.04 7.28 7.13 3m4pB1 PHE 249 HE2 -0.07 0.03 0.02 -0.04 7.38 7.32 3m4pB1 PHE 249 HZ -0.04 0.04 -0.00 -0.04 7.32 7.28 3m4pB1 ILE 250 H -0.06 0.30 -0.02 -0.55 8.25 7.92 3m4pB1 ILE 250 HA 0.03 0.17 0.67 -0.75 4.18 4.28 3m4pB1 ILE 250 HB 0.02 -0.17 0.04 -0.04 1.89 1.74 3m4pB1 ILE 250 HG12 -0.00 0.15 -0.19 -0.04 1.49 1.41 3m4pB1 ILE 250 HG13 0.01 -0.11 -0.42 -0.04 1.21 0.65 3m4pB1 ILE 250 HG23 0.02 0.09 -0.37 -0.04 0.93 0.62 3m4pB1 ILE 250 HD13 0.04 -0.03 -0.13 -0.04 0.88 0.72 3m4pB1 SER 251 H 0.03 0.13 0.16 -0.55 8.46 8.22 3m4pB1 SER 251 HA 0.05 0.27 0.80 -0.75 4.49 4.86 3m4pB1 SER 251 HB2 0.08 -0.04 0.14 -0.04 3.95 4.10 3m4pB1 SER 251 HB3 0.04 0.17 -0.04 -0.04 3.93 4.06 3m4pB1 PHE 252 H 0.22 0.25 0.13 -0.55 8.34 8.38 3m4pB1 PHE 252 HA 0.00 0.10 0.32 -0.75 4.62 4.29 3m4pB1 PHE 252 HB2 0.03 0.06 0.13 -0.04 3.15 3.32 3m4pB1 PHE 252 HB3 0.04 0.02 0.04 -0.04 3.06 3.11 3m4pB1 PHE 252 HD2 0.05 0.02 -0.09 -0.04 7.28 7.21 3m4pB1 PHE 252 HE2 0.03 0.02 -0.30 -0.04 7.38 7.09 3m4pB1 PHE 252 HZ 0.06 0.15 -0.21 -0.04 7.32 7.27 3m4pB1 GLU 253 H 0.11 0.08 -0.25 -0.55 8.60 8.00 3m4pB1 GLU 253 HA -0.09 0.11 0.50 -0.75 4.29 4.05 3m4pB1 GLU 253 HB2 0.03 -0.05 0.04 -0.04 2.09 2.07 3m4pB1 GLU 253 HB3 0.00 0.09 -0.08 -0.04 1.99 1.96 3m4pB1 GLU 253 HG2 0.10 -0.06 0.00 -0.04 2.34 2.34 3m4pB1 GLU 253 HG3 0.04 0.08 -0.01 -0.04 2.34 2.41 3m4pB1 ASP 254 H 0.00 0.05 -0.18 -0.55 8.40 7.72 3m4pB1 ASP 254 HA 0.00 0.10 0.38 -0.75 4.63 4.37 3m4pB1 ASP 254 HB2 0.02 -0.03 0.16 -0.04 2.71 2.82 3m4pB1 ASP 254 HB3 0.03 0.13 0.04 -0.04 2.70 2.85 3m4pB1 LEU 255 H -0.06 0.37 -0.32 -0.55 8.37 7.82 3m4pB1 LEU 255 HA 0.05 0.10 0.27 -0.75 4.35 4.01 3m4pB1 LEU 255 HB2 0.00 0.02 -0.09 -0.04 1.64 1.53 3m4pB1 LEU 255 HB3 -0.24 0.08 0.05 -0.04 1.64 1.49 3m4pB1 LEU 255 HG -0.12 -0.02 -0.35 -0.04 1.64 1.12 3m4pB1 LEU 255 HD13 0.22 0.00 -0.19 -0.04 0.93 0.92 3m4pB1 LEU 255 HD23 0.07 0.00 -0.20 -0.04 0.89 0.72 3m4pB1 LEU 256 H -0.40 0.49 -0.08 -0.55 8.37 7.84 3m4pB1 LEU 256 HA -0.64 0.01 0.39 -0.75 4.35 3.35 3m4pB1 LEU 256 HB2 -0.39 0.08 0.11 -0.04 1.64 1.40 3m4pB1 LEU 256 HB3 -0.66 -0.00 -0.02 -0.04 1.64 0.92 3m4pB1 LEU 256 HG -1.10 0.13 0.04 -0.04 1.64 0.67 3m4pB1 LEU 256 HD13 -0.47 -0.01 -0.08 -0.04 0.93 0.33 3m4pB1 LEU 256 HD23 -1.27 -0.01 -0.09 -0.04 0.89 -0.53 3m4pB1 ASN 257 H -0.12 0.53 -0.22 -0.55 8.53 8.17 3m4pB1 ASN 257 HA -0.09 0.01 0.47 -0.75 4.76 4.40 3m4pB1 ASN 257 HB2 -0.02 0.09 0.08 -0.04 2.88 2.99 3m4pB1 ASN 257 HB3 -0.02 -0.01 -0.00 -0.04 2.79 2.72 3m4pB1 ASN 257 HD21 -0.02 -0.09 -0.06 -0.04 7.03 6.82 3m4pB1 ASN 257 HD22 -0.02 -0.03 -0.20 -0.04 7.74 7.45 3m4pB1 HIS 258 H 0.06 0.42 -0.34 -0.55 8.41 8.01 3m4pB1 HIS 258 HA 0.03 0.07 0.62 -0.75 4.63 4.60 3m4pB1 HIS 258 HB2 0.10 0.03 0.06 -0.04 3.26 3.40 3m4pB1 HIS 258 HB3 0.03 0.08 0.16 -0.04 3.20 3.43 3m4pB1 HIS 258 HD2 0.07 -0.03 -0.22 -0.04 6.97 6.74 3m4pB1 HIS 258 HE1 0.37 0.05 -0.11 -0.04 7.75 8.01 3m4pB1 LEU 259 H -0.09 0.63 -0.03 -0.55 8.37 8.33 3m4pB1 LEU 259 HA -0.40 0.02 0.46 -0.75 4.35 3.68 3m4pB1 LEU 259 HB2 -0.04 0.09 0.12 -0.04 1.64 1.77 3m4pB1 LEU 259 HB3 0.10 -0.04 -0.08 -0.04 1.64 1.58 3m4pB1 LEU 259 HG -0.26 0.11 -0.06 -0.04 1.64 1.39 3m4pB1 LEU 259 HD13 -0.13 -0.03 -0.17 -0.04 0.93 0.55 3m4pB1 LEU 259 HD23 -0.78 -0.01 -0.10 -0.04 0.89 -0.04 3m4pB1 GLU 260 H -0.09 0.58 -0.17 -0.55 8.60 8.37 3m4pB1 GLU 260 HA -0.63 0.01 0.39 -0.75 4.29 3.31 3m4pB1 GLU 260 HB2 -0.25 0.10 0.14 -0.04 2.09 2.04 3m4pB1 GLU 260 HB3 -0.47 -0.00 -0.07 -0.04 1.99 1.41 3m4pB1 GLU 260 HG2 -2.39 -0.00 0.02 -0.04 2.34 -0.07 3m4pB1 GLU 260 HG3 -0.25 0.09 0.03 -0.04 2.34 2.16 3m4pB1 ASP 261 H -0.17 0.45 -0.27 -0.55 8.40 7.86 3m4pB1 ASP 261 HA -0.10 -0.00 0.36 -0.75 4.63 4.13 3m4pB1 ASP 261 HB2 -0.02 0.06 0.14 -0.04 2.71 2.86 3m4pB1 ASP 261 HB3 -0.04 0.10 0.16 -0.04 2.70 2.88 3m4pB1 LEU 262 H -0.42 0.61 -0.21 -0.55 8.37 7.81 3m4pB1 LEU 262 HA -1.21 0.01 0.39 -0.75 4.35 2.79 3m4pB1 LEU 262 HB2 -0.73 0.05 0.07 -0.04 1.64 0.99 3m4pB1 LEU 262 HB3 -0.39 0.09 0.17 -0.04 1.64 1.46 3m4pB1 LEU 262 HG -0.12 -0.02 -0.25 -0.04 1.64 1.22 3m4pB1 LEU 262 HD13 -0.65 -0.01 -0.04 -0.04 0.93 0.19 3m4pB1 LEU 262 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 3m4pB1 VAL 263 H -0.16 0.57 -0.08 -0.55 8.24 8.02 3m4pB1 VAL 263 HA -0.07 -0.00 0.19 -0.75 4.13 3.49 3m4pB1 VAL 263 HB 0.14 0.05 0.09 -0.04 2.12 2.36 3m4pB1 VAL 263 HG13 -0.08 -0.01 -0.09 -0.04 0.97 0.75 3m4pB1 VAL 263 HG23 0.00 0.05 0.01 -0.04 0.95 0.97 3m4pB1 CYS 264 H -0.06 0.52 -0.14 -0.55 8.50 8.27 3m4pB1 CYS 264 HA 0.01 0.07 0.39 -0.75 4.58 4.29 3m4pB1 CYS 264 HB2 -0.05 0.08 0.02 -0.04 2.97 2.98 3m4pB1 CYS 264 HB3 -0.00 -0.01 -0.00 -0.04 2.97 2.91 3m4pB1 THR 265 H -0.14 0.49 -0.21 -0.55 8.28 7.87 3m4pB1 THR 265 HA -0.06 0.03 0.58 -0.75 4.39 4.19 3m4pB1 THR 265 HB -0.16 0.14 0.22 -0.04 4.32 4.47 3m4pB1 THR 265 HG23 0.08 -0.02 -0.12 -0.04 1.22 1.12 3m4pB1 VAL 266 H -0.29 0.62 0.06 -0.55 8.24 8.08 3m4pB1 VAL 266 HA -0.20 0.03 0.36 -0.75 4.13 3.57 3m4pB1 VAL 266 HB -0.53 0.10 0.08 -0.04 2.12 1.73 3m4pB1 VAL 266 HG13 -0.93 -0.04 -0.22 -0.04 0.97 -0.26 3m4pB1 VAL 266 HG23 -0.50 0.06 0.08 -0.04 0.95 0.55 3m4pB1 ILE 267 H -0.14 0.45 -0.32 -0.55 8.25 7.70 3m4pB1 ILE 267 HA -0.06 0.02 0.52 -0.75 4.18 3.90 3m4pB1 ILE 267 HB 0.00 0.11 0.16 -0.04 1.89 2.12 3m4pB1 ILE 267 HG12 0.15 -0.06 0.01 -0.04 1.49 1.56 3m4pB1 ILE 267 HG13 -0.02 -0.00 0.05 -0.04 1.21 1.20 3m4pB1 ILE 267 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.85 3m4pB1 ILE 267 HD13 0.17 -0.01 -0.04 -0.04 0.88 0.95 3m4pB1 ASP 268 H -0.07 0.54 -0.10 -0.55 8.40 8.21 3m4pB1 ASP 268 HA -0.06 -0.01 0.42 -0.75 4.63 4.22 3m4pB1 ASP 268 HB2 -0.06 0.13 0.28 -0.04 2.71 3.01 3m4pB1 ASP 268 HB3 -0.05 -0.08 0.02 -0.04 2.70 2.54 3m4pB1 ASN 269 H -0.16 0.58 -0.26 -0.55 8.53 8.15 3m4pB1 ASN 269 HA -0.21 0.04 0.51 -0.75 4.76 4.34 3m4pB1 ASN 269 HB2 -0.29 0.10 0.11 -0.04 2.88 2.75 3m4pB1 ASN 269 HB3 -0.49 -0.05 -0.01 -0.04 2.79 2.19 3m4pB1 ASN 269 HD21 0.03 -0.03 -0.05 -0.04 7.03 6.93 3m4pB1 ASN 269 HD22 0.09 -0.02 -0.03 -0.04 7.74 7.73 3m4pB1 VAL 270 H -0.30 0.51 -0.09 -0.55 8.24 7.82 3m4pB1 VAL 270 HA -0.36 0.02 0.43 -0.75 4.13 3.46 3m4pB1 VAL 270 HB -0.07 0.12 0.19 -0.04 2.12 2.31 3m4pB1 VAL 270 HG13 0.10 -0.02 -0.17 -0.04 0.97 0.84 3m4pB1 VAL 270 HG23 0.01 0.09 0.06 -0.04 0.95 1.07 3m4pB1 MET 271 H -0.11 0.75 -0.08 -0.55 8.47 8.48 3m4pB1 MET 271 HA -0.04 -0.03 0.26 -0.75 4.52 3.96 3m4pB1 MET 271 HB2 -0.06 0.10 0.11 -0.04 2.15 2.26 3m4pB1 MET 271 HB3 -0.05 -0.06 -0.02 -0.04 2.03 1.86 3m4pB1 MET 271 HG2 -0.04 0.06 0.03 -0.04 2.63 2.65 3m4pB1 MET 271 HG3 -0.03 -0.02 -0.07 -0.04 2.56 2.40 3m4pB1 MET 271 HE3 -0.06 0.02 -0.09 -0.04 2.10 1.93 3m4pB1 ALA 272 H -0.13 0.55 -0.26 -0.55 8.40 8.02 3m4pB1 ALA 272 HA -0.07 -0.03 0.42 -0.75 4.34 3.91 3m4pB1 ALA 272 HB3 -0.10 0.04 0.14 -0.04 1.41 1.45 3m4pB1 VAL 273 H -0.21 0.33 -0.46 -0.55 8.24 7.35 3m4pB1 VAL 273 HA -0.16 0.13 0.87 -0.75 4.13 4.22 3m4pB1 VAL 273 HB -0.50 0.06 0.10 -0.04 2.12 1.74 3m4pB1 VAL 273 HG13 -0.35 -0.03 -0.00 -0.04 0.97 0.54 3m4pB1 VAL 273 HG23 -0.08 0.05 -0.01 -0.04 0.95 0.87 3m4pB1 HIS 274 H -0.12 0.81 0.20 -0.55 8.41 8.76 3m4pB1 HIS 274 HA -0.01 0.14 0.92 -0.75 4.63 4.93 3m4pB1 HIS 274 HB2 -0.01 0.07 0.04 -0.04 3.26 3.33 3m4pB1 HIS 274 HB3 -0.01 -0.10 0.16 -0.04 3.20 3.21 3m4pB1 HIS 274 HD2 0.11 0.00 -0.01 -0.04 6.97 7.02 3m4pB1 HIS 274 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.69 3m4pB1 GLY 275 H -0.03 0.48 -0.09 -0.55 8.43 8.25 3m4pB1 GLY 275 HA2 -0.02 0.00 0.39 -0.51 4.01 3.87 3m4pB1 GLY 275 HA3 -0.03 0.14 0.37 -0.51 4.01 3.99 3m4pB1 ASP 276 H -0.01 0.17 -0.06 -0.55 8.40 7.95 3m4pB1 ASP 276 HA -0.02 0.08 0.29 -0.75 4.63 4.22 3m4pB1 ASP 276 HB2 -0.00 -0.02 0.06 -0.04 2.71 2.71 3m4pB1 ASP 276 HB3 -0.01 0.03 -0.05 -0.04 2.70 2.63 3m4pB1 LYS 277 H 0.02 0.09 -0.31 -0.55 8.42 7.66 3m4pB1 LYS 277 HA -0.01 0.01 0.38 -0.75 4.32 3.94 3m4pB1 LYS 277 HB2 0.04 -0.05 0.09 -0.04 1.87 1.92 3m4pB1 LYS 277 HB3 0.02 0.15 0.07 -0.04 1.79 1.99 3m4pB1 LYS 277 HG2 -0.04 0.03 -0.05 -0.04 1.46 1.35 3m4pB1 LYS 277 HG3 -0.02 -0.07 0.05 -0.04 1.46 1.38 3m4pB1 LYS 277 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 3m4pB1 LYS 277 HD3 -0.04 0.05 0.01 -0.04 1.68 1.66 3m4pB1 LYS 277 HE2 -0.08 0.04 -0.02 -0.04 2.99 2.89 3m4pB1 LYS 277 HE3 -0.03 -0.10 -0.02 -0.04 2.99 2.80 3m4pB1 ILE 278 H -0.00 0.57 -0.10 -0.55 8.25 8.17 3m4pB1 ILE 278 HA -0.05 -0.00 0.39 -0.75 4.18 3.77 3m4pB1 ILE 278 HB -0.03 0.08 0.10 -0.04 1.89 2.00 3m4pB1 ILE 278 HG12 -0.03 -0.05 -0.04 -0.04 1.49 1.33 3m4pB1 ILE 278 HG13 0.01 0.01 0.04 -0.04 1.21 1.23 3m4pB1 ILE 278 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.66 3m4pB1 ILE 278 HD13 0.03 -0.03 -0.16 -0.04 0.88 0.68 3m4pB1 ARG 279 H -0.04 0.72 0.02 -0.55 8.46 8.60 3m4pB1 ARG 279 HA -0.09 0.17 0.41 -0.75 4.34 4.08 3m4pB1 ARG 279 HB2 -0.05 0.01 0.06 -0.04 1.90 1.87 3m4pB1 ARG 279 HB3 -0.06 -0.04 -0.01 -0.04 1.80 1.65 3m4pB1 ARG 279 HG2 -0.07 0.05 0.02 -0.04 1.67 1.63 3m4pB1 ARG 279 HG3 -0.05 0.04 -0.05 -0.04 1.67 1.58 3m4pB1 ARG 279 HD2 -0.04 -0.09 -0.07 -0.04 3.22 2.97 3m4pB1 ARG 279 HD3 -0.05 0.00 -0.01 -0.04 3.22 3.12 3m4pB1 LYS 280 H -0.05 0.35 -0.44 -0.55 8.42 7.73 3m4pB1 LYS 280 HA -0.06 0.03 0.52 -0.75 4.32 4.06 3m4pB1 LYS 280 HB2 -0.04 0.00 0.07 -0.04 1.87 1.87 3m4pB1 LYS 280 HB3 -0.04 0.15 0.09 -0.04 1.79 1.95 3m4pB1 LYS 280 HG2 -0.03 -0.00 -0.13 -0.04 1.46 1.26 3m4pB1 LYS 280 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.37 3m4pB1 LYS 280 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.56 3m4pB1 LYS 280 HD3 -0.04 -0.03 -0.06 -0.04 1.68 1.52 3m4pB1 LYS 280 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.86 3m4pB1 LYS 280 HE3 -0.04 -0.05 -0.08 -0.04 2.99 2.78 3m4pB1 MET 281 H -0.05 0.27 -0.15 -0.55 8.47 7.99 3m4pB1 MET 281 HA -0.00 -0.02 0.52 -0.75 4.52 4.27 3m4pB1 MET 281 HB2 -0.05 0.08 0.16 -0.04 2.15 2.30 3m4pB1 MET 281 HB3 0.00 0.05 0.03 -0.04 2.03 2.08 3m4pB1 MET 281 HG2 0.02 -0.09 0.00 -0.04 2.63 2.52 3m4pB1 MET 281 HG3 -0.03 0.13 0.05 -0.04 2.56 2.66 3m4pB1 MET 281 HE3 -0.12 0.01 -0.03 -0.04 2.10 1.93 3m4pB1 ASN 282 H -0.08 0.58 -0.16 -0.55 8.53 8.32 3m4pB1 ASN 282 HA -0.06 0.15 0.78 -0.75 4.76 4.86 3m4pB1 ASN 282 HB2 -0.13 -0.00 -0.48 -0.04 2.88 2.23 3m4pB1 ASN 282 HB3 -0.17 0.06 0.12 -0.04 2.79 2.75 3m4pB1 ASN 282 HD21 -0.42 -0.03 -0.05 -0.04 7.03 6.49 3m4pB1 ASN 282 HD22 -0.40 0.29 -0.13 -0.04 7.74 7.45 3m4pB1 PRO 283 HA -0.15 0.23 0.51 -0.51 4.44 4.52 3m4pB1 PRO 283 HB2 -0.57 -0.05 0.02 -0.04 2.28 1.63 3m4pB1 PRO 283 HB3 -0.23 -0.02 0.09 -0.04 2.02 1.81 3m4pB1 PRO 283 HG2 -0.14 -0.05 0.04 -0.04 2.03 1.83 3m4pB1 PRO 283 HG3 -0.12 0.13 0.01 -0.04 2.03 2.01 3m4pB1 PRO 283 HD2 -0.06 0.02 0.10 -0.04 3.68 3.70 3m4pB1 PRO 283 HD3 -0.07 0.31 -0.46 -0.04 3.65 3.39 3m4pB1 HIS 284 H -0.10 0.11 -0.22 -0.55 8.41 7.66 3m4pB1 HIS 284 HA -0.06 0.11 0.35 -0.75 4.63 4.28 3m4pB1 HIS 284 HB2 -0.08 0.03 -0.01 -0.04 3.26 3.16 3m4pB1 HIS 284 HB3 -0.05 -0.01 0.10 -0.04 3.20 3.20 3m4pB1 HIS 284 HD2 -0.03 0.01 -0.03 -0.04 6.97 6.87 3m4pB1 HIS 284 HE1 -0.04 -0.01 -0.00 -0.04 7.75 7.65 3m4pB1 LEU 285 H -0.12 0.33 -0.65 -0.55 8.37 7.39 3m4pB1 LEU 285 HA -0.24 -0.02 0.32 -0.75 4.35 3.66 3m4pB1 LEU 285 HB2 -0.27 0.08 0.05 -0.04 1.64 1.47 3m4pB1 LEU 285 HB3 -0.17 0.03 0.06 -0.04 1.64 1.53 3m4pB1 LEU 285 HG -0.24 -0.09 -0.41 -0.04 1.64 0.86 3m4pB1 LEU 285 HD13 -0.93 0.02 -0.04 -0.04 0.93 -0.06 3m4pB1 LEU 285 HD23 -0.21 0.00 -0.07 -0.04 0.89 0.57 3m4pB1 LYS 286 H -0.03 0.18 0.18 -0.55 8.42 8.20 3m4pB1 LYS 286 HA -0.00 0.11 0.85 -0.75 4.32 4.52 3m4pB1 LEU 287 H 0.02 0.11 0.06 -0.55 8.37 8.01 3m4pB1 LEU 287 HA 0.18 0.11 0.53 -0.75 4.35 4.42 3m4pB1 LEU 287 HB2 0.02 -0.04 0.03 -0.04 1.64 1.61 3m4pB1 LEU 287 HB3 0.05 0.07 -0.00 -0.04 1.64 1.73 3m4pB1 LEU 287 HG -0.01 0.01 -0.03 -0.04 1.64 1.57 3m4pB1 LEU 287 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 3m4pB1 LEU 287 HD23 -0.00 -0.00 -0.13 -0.04 0.89 0.71 3m4pB1 PRO 288 HA -0.04 0.09 0.53 -0.51 4.44 4.51 3m4pB1 PRO 288 HB2 0.01 -0.00 -0.08 -0.04 2.28 2.16 3m4pB1 PRO 288 HB3 -0.28 0.02 0.07 -0.04 2.02 1.79 3m4pB1 PRO 288 HG2 0.07 -0.02 0.01 -0.04 2.03 2.06 3m4pB1 PRO 288 HG3 -0.02 0.01 -0.03 -0.04 2.03 1.94 3m4pB1 PRO 288 HD2 0.13 0.06 0.18 -0.04 3.68 4.00 3m4pB1 PRO 288 HD3 0.33 0.19 0.19 -0.04 3.65 4.32 3m4pB1 THR 289 H 0.04 0.18 0.16 -0.55 8.28 8.12 3m4pB1 THR 289 HA 0.06 0.15 0.83 -0.75 4.39 4.67 3m4pB1 THR 289 HB 0.04 0.03 -0.07 -0.04 4.32 4.28 3m4pB1 THR 289 HG23 0.02 0.04 0.03 -0.04 1.22 1.27 3m4pB1 ARG 290 H 0.02 0.14 0.10 -0.55 8.46 8.17 3m4pB1 ARG 290 HA -0.05 0.00 0.61 -0.75 4.34 4.15 3m4pB1 ARG 290 HB2 -0.03 0.02 0.04 -0.04 1.90 1.89 3m4pB1 ARG 290 HB3 -0.09 -0.03 0.03 -0.04 1.80 1.67 3m4pB1 ARG 290 HG2 -0.03 -0.01 -0.07 -0.04 1.67 1.52 3m4pB1 ARG 290 HG3 -0.05 0.02 -0.03 -0.04 1.67 1.57 3m4pB1 ARG 290 HD2 -0.28 -0.07 -0.08 -0.04 3.22 2.75 3m4pB1 ARG 290 HD3 -0.18 0.09 -0.21 -0.04 3.22 2.87 3m4pB1 PRO 291 HA -0.10 -0.05 0.39 -0.51 4.44 4.17 3m4pB1 PRO 291 HB2 0.01 0.12 -0.04 -0.04 2.28 2.34 3m4pB1 PRO 291 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.98 3m4pB1 PRO 291 HG2 0.02 0.05 -0.02 -0.04 2.03 2.03 3m4pB1 PRO 291 HG3 0.00 -0.01 0.03 -0.04 2.03 2.01 3m4pB1 PRO 291 HD2 0.01 0.11 0.30 -0.04 3.68 4.06 3m4pB1 PRO 291 HD3 -0.00 0.08 0.11 -0.04 3.65 3.80 3m4pB1 PHE 292 H -0.12 -0.01 0.10 -0.55 8.34 7.76 3m4pB1 PHE 292 HA -0.17 0.21 0.55 -0.75 4.62 4.45 3m4pB1 PHE 292 HB2 -0.60 -0.10 -0.00 -0.04 3.15 2.41 3m4pB1 PHE 292 HB3 -0.57 0.03 -0.08 -0.04 3.06 2.40 3m4pB1 PHE 292 HD2 -0.93 0.09 -0.13 -0.04 7.28 6.27 3m4pB1 PHE 292 HE2 -0.21 0.02 -0.23 -0.04 7.38 6.92 3m4pB1 PHE 292 HZ -0.18 0.01 -0.07 -0.04 7.32 7.04 3m4pB1 LYS 293 H -0.05 0.30 0.16 -0.55 8.42 8.28 3m4pB1 LYS 293 HA 0.01 0.03 0.51 -0.75 4.32 4.12 3m4pB1 LYS 293 HB2 -0.06 0.08 0.14 -0.04 1.87 1.99 3m4pB1 LYS 293 HB3 -0.09 0.03 0.13 -0.04 1.79 1.82 3m4pB1 LYS 293 HG2 -0.05 0.11 -0.07 -0.04 1.46 1.41 3m4pB1 LYS 293 HG3 -0.03 -0.04 0.09 -0.04 1.46 1.43 3m4pB1 LYS 293 HD2 -0.10 0.08 -0.04 -0.04 1.69 1.60 3m4pB1 LYS 293 HD3 -0.13 -0.06 -0.09 -0.04 1.68 1.35 3m4pB1 LYS 293 HE2 -0.05 0.02 0.00 -0.04 2.99 2.92 3m4pB1 LYS 293 HE3 -0.10 -0.00 -0.02 -0.04 2.99 2.82 3m4pB1 ARG 294 H 0.03 0.15 0.22 -0.55 8.46 8.31 3m4pB1 ARG 294 HA 0.12 0.30 0.95 -0.75 4.34 4.96 3m4pB1 ARG 294 HB2 0.03 -0.02 0.04 -0.04 1.90 1.91 3m4pB1 ARG 294 HB3 0.05 -0.10 0.02 -0.04 1.80 1.72 3m4pB1 ARG 294 HG2 0.25 0.01 -0.12 -0.04 1.67 1.78 3m4pB1 ARG 294 HG3 0.12 0.14 -0.11 -0.04 1.67 1.77 3m4pB1 ARG 294 HD2 0.04 0.00 -0.04 -0.04 3.22 3.19 3m4pB1 ARG 294 HD3 0.05 -0.07 -0.06 -0.04 3.22 3.10 3m4pB1 MET 295 H 0.01 0.25 0.12 -0.55 8.47 8.30 3m4pB1 MET 295 HA -0.06 0.03 0.74 -0.75 4.52 4.48 3m4pB1 MET 295 HB2 -0.08 0.10 -0.49 -0.04 2.15 1.65 3m4pB1 MET 295 HB3 -0.07 -0.01 0.02 -0.04 2.03 1.93 3m4pB1 MET 295 HG2 -0.11 -0.06 -0.18 -0.04 2.63 2.24 3m4pB1 MET 295 HG3 -0.10 -0.03 0.00 -0.04 2.56 2.40 3m4pB1 MET 295 HE3 -0.33 -0.02 -0.21 -0.04 2.10 1.50 3m4pB1 THR 296 H -0.07 0.13 0.16 -0.55 8.28 7.94 3m4pB1 THR 296 HA -0.14 0.27 0.67 -0.75 4.39 4.44 3m4pB1 THR 296 HB -0.03 0.07 0.18 -0.04 4.32 4.50 3m4pB1 THR 296 HG23 -0.15 0.03 0.01 -0.04 1.22 1.07 3m4pB1 TYR 297 H -0.18 0.66 0.26 -0.55 8.29 8.48 3m4pB1 TYR 297 HA -0.28 0.05 0.44 -0.75 4.56 4.02 3m4pB1 TYR 297 HB2 -0.68 0.04 0.09 -0.04 3.06 2.46 3m4pB1 TYR 297 HB3 -0.18 0.15 0.23 -0.04 2.98 3.14 3m4pB1 TYR 297 HD2 0.04 0.00 -0.01 -0.04 7.15 7.15 3m4pB1 TYR 297 HE2 -0.62 -0.02 0.01 -0.04 6.85 6.18 3m4pB1 ALA 298 H 0.08 0.14 -0.18 -0.55 8.40 7.90 3m4pB1 ALA 298 HA 0.04 0.06 0.45 -0.75 4.34 4.14 3m4pB1 ALA 298 HB3 0.05 0.01 0.04 -0.04 1.41 1.48 3m4pB1 ASP 299 H -0.05 0.01 -0.17 -0.55 8.40 7.64 3m4pB1 ASP 299 HA -0.02 0.05 0.39 -0.75 4.63 4.29 3m4pB1 ASP 299 HB2 -0.07 0.10 0.14 -0.04 2.71 2.84 3m4pB1 ASP 299 HB3 -0.04 0.09 0.03 -0.04 2.70 2.74 3m4pB1 ALA 300 H -0.14 0.52 -0.26 -0.55 8.40 7.98 3m4pB1 ALA 300 HA -0.07 0.05 0.38 -0.75 4.34 3.95 3m4pB1 ALA 300 HB3 -0.15 0.03 0.03 -0.04 1.41 1.29 3m4pB1 ILE 301 H -0.38 0.64 0.03 -0.55 8.25 8.00 3m4pB1 ILE 301 HA -0.34 -0.02 0.31 -0.75 4.18 3.37 3m4pB1 ILE 301 HB -0.21 0.10 0.12 -0.04 1.89 1.86 3m4pB1 ILE 301 HG12 -1.08 0.11 0.07 -0.04 1.49 0.55 3m4pB1 ILE 301 HG13 -0.73 -0.12 -0.02 -0.04 1.21 0.30 3m4pB1 ILE 301 HG23 0.05 -0.03 -0.31 -0.04 0.93 0.60 3m4pB1 ILE 301 HD13 -0.16 0.02 -0.10 -0.04 0.88 0.60 3m4pB1 LYS 302 H -0.06 0.46 -0.40 -0.55 8.42 7.87 3m4pB1 LYS 302 HA 0.01 0.01 0.49 -0.75 4.32 4.08 3m4pB1 LYS 302 HB2 0.00 -0.00 0.07 -0.04 1.87 1.90 3m4pB1 LYS 302 HB3 0.03 0.17 0.11 -0.04 1.79 2.06 3m4pB1 LYS 302 HG2 0.03 -0.00 -0.11 -0.04 1.46 1.34 3m4pB1 LYS 302 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 3m4pB1 LYS 302 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 3m4pB1 LYS 302 HD3 0.03 0.02 -0.02 -0.04 1.68 1.66 3m4pB1 LYS 302 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 3m4pB1 LYS 302 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3m4pB1 TYR 303 H 0.10 0.51 0.01 -0.55 8.29 8.36 3m4pB1 TYR 303 HA 0.09 0.01 0.43 -0.75 4.56 4.34 3m4pB1 TYR 303 HB2 -0.06 0.09 0.13 -0.04 3.06 3.19 3m4pB1 TYR 303 HB3 -0.09 0.02 0.12 -0.04 2.98 2.99 3m4pB1 TYR 303 HD2 -0.08 -0.03 -0.10 -0.04 7.15 6.90 3m4pB1 TYR 303 HE2 -0.21 0.02 -0.03 -0.04 6.85 6.59 3m4pB1 CYS 304 H 0.00 0.67 -0.17 -0.55 8.50 8.46 3m4pB1 CYS 304 HA 0.04 0.03 0.44 -0.75 4.58 4.34 3m4pB1 CYS 304 HB2 -0.29 0.07 0.02 -0.04 2.97 2.73 3m4pB1 CYS 304 HB3 -0.00 0.11 0.11 -0.04 2.97 3.15 3m4pB1 ASN 305 H 0.03 0.37 -0.47 -0.55 8.53 7.92 3m4pB1 ASN 305 HA 0.07 0.05 0.84 -0.75 4.76 4.96 3m4pB1 ASN 305 HB2 0.03 0.15 0.20 -0.04 2.88 3.21 3m4pB1 ASN 305 HB3 0.02 -0.03 0.02 -0.04 2.79 2.75 3m4pB1 ASN 305 HD21 0.09 0.18 0.02 -0.04 7.03 7.28 3m4pB1 ASN 305 HD22 0.05 -0.05 0.01 -0.04 7.74 7.70 3m4pB1 ASP 306 H -0.01 0.51 0.05 -0.55 8.40 8.40 3m4pB1 ASP 306 HA -0.12 0.08 0.47 -0.75 4.63 4.31 3m4pB1 ASP 306 HB2 -0.08 0.07 0.09 -0.04 2.71 2.75 3m4pB1 ASP 306 HB3 -0.23 -0.02 0.14 -0.04 2.70 2.55 3m4pB1 HIS 307 H -0.01 0.11 -0.49 -0.55 8.41 7.48 3m4pB1 HIS 307 HA -0.12 0.19 0.62 -0.75 4.63 4.57 3m4pB1 HIS 307 HB2 -0.30 0.05 0.05 -0.04 3.26 3.03 3m4pB1 HIS 307 HB3 -0.15 -0.02 0.15 -0.04 3.20 3.13 3m4pB1 HIS 307 HD2 -0.14 -0.01 0.01 -0.04 6.97 6.78 3m4pB1 HIS 307 HE1 -0.38 -0.05 -0.05 -0.04 7.75 7.22 3m4pB1 GLY 308 H -0.01 0.33 -0.38 -0.55 8.43 7.82 3m4pB1 GLY 308 HA2 0.03 0.05 0.25 -0.51 4.01 3.82 3m4pB1 GLY 308 HA3 0.01 0.02 0.21 -0.51 4.01 3.74 3m4pB1 ILE 309 H 0.08 0.14 -0.47 -0.55 8.25 7.45 3m4pB1 ILE 309 HA 0.09 0.09 0.54 -0.75 4.18 4.15 3m4pB1 ILE 309 HB 0.10 -0.07 0.20 -0.04 1.89 2.08 3m4pB1 ILE 309 HG12 0.07 0.05 -0.06 -0.04 1.49 1.50 3m4pB1 ILE 309 HG13 0.06 0.09 -0.14 -0.04 1.21 1.18 3m4pB1 ILE 309 HG23 0.12 -0.02 0.02 -0.04 0.93 1.01 3m4pB1 ILE 309 HD13 0.09 -0.01 -0.13 -0.04 0.88 0.79 3m4pB1 LEU 310 H 0.08 0.48 0.04 -0.55 8.37 8.42 3m4pB1 LEU 310 HA 0.11 -0.11 -0.14 -0.75 4.35 3.46 3m4pB1 ASN 311 H -0.40 0.12 0.04 -0.55 8.53 7.75 3m4pB1 ASN 311 HA -0.46 0.02 0.15 -0.75 4.76 3.71 3m4pB1 ASN 311 HB2 -2.52 0.00 -0.06 -0.04 2.88 0.27 3m4pB1 ASN 311 HB3 -0.62 0.16 -0.07 -0.04 2.79 2.22 3m4pB1 ASN 311 HD21 -0.15 0.02 -0.02 -0.04 7.03 6.84 3m4pB1 ASN 311 HD22 -0.32 0.03 -0.04 -0.04 7.74 7.37 3m4pB1 LYS 312 H -0.03 0.09 0.01 -0.55 8.42 7.93 3m4pB1 LYS 312 HA -0.01 0.05 0.35 -0.75 4.32 3.95 3m4pB1 ASP 313 H -0.07 0.19 0.32 -0.55 8.40 8.29 3m4pB1 ASP 313 HA -0.03 0.13 0.63 -0.75 4.63 4.61 3m4pB1 LYS 314 H -0.07 0.05 0.14 -0.55 8.42 7.98 3m4pB1 LYS 314 HA -0.03 0.13 0.35 -0.75 4.32 4.01 3m4pB1 PRO 315 HA 0.01 -0.03 0.48 -0.51 4.44 4.38 3m4pB1 PRO 315 HB2 0.04 0.11 -0.07 -0.04 2.28 2.32 3m4pB1 PRO 315 HB3 0.04 0.07 0.09 -0.04 2.02 2.17 3m4pB1 PRO 315 HG2 0.01 0.06 0.05 -0.04 2.03 2.10 3m4pB1 PRO 315 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 3m4pB1 PRO 315 HD2 -0.02 0.10 0.15 -0.04 3.68 3.87 3m4pB1 PRO 315 HD3 -0.02 0.11 0.20 -0.04 3.65 3.90 3m4pB1 PHE 316 H 0.25 0.17 0.05 -0.55 8.34 8.25 3m4pB1 PHE 316 HA 0.02 0.03 0.37 -0.75 4.62 4.29 3m4pB1 PHE 316 HB2 0.01 0.06 0.03 -0.04 3.15 3.21 3m4pB1 PHE 316 HB3 0.01 0.05 -0.13 -0.04 3.06 2.94 3m4pB1 PHE 316 HD2 0.03 0.12 -0.01 -0.04 7.28 7.38 3m4pB1 PHE 316 HE2 0.04 0.12 -0.04 -0.04 7.38 7.46 3m4pB1 PHE 316 HZ 0.04 -0.10 0.03 -0.04 7.32 7.24 3m4pB1 GLU 317 H 0.13 0.14 0.18 -0.55 8.60 8.51 3m4pB1 GLU 317 HA 0.12 0.18 0.80 -0.75 4.29 4.64 3m4pB1 GLU 317 HB2 0.08 -0.03 -0.05 -0.04 2.09 2.06 3m4pB1 GLU 317 HB3 0.09 0.03 0.07 -0.04 1.99 2.14 3m4pB1 GLU 317 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.28 3m4pB1 GLU 317 HG3 0.03 -0.00 -0.02 -0.04 2.34 2.30 3m4pB1 TYR 318 H 0.22 0.16 0.09 -0.55 8.29 8.21 3m4pB1 TYR 318 HA 0.10 0.03 0.42 -0.75 4.56 4.37 3m4pB1 TYR 318 HB2 0.04 0.02 0.09 -0.04 3.06 3.16 3m4pB1 TYR 318 HB3 0.06 0.02 0.13 -0.04 2.98 3.15 3m4pB1 TYR 318 HD2 0.02 0.01 -0.12 -0.04 7.15 7.03 3m4pB1 TYR 318 HE2 0.09 -0.04 -0.05 -0.04 6.85 6.80 3m4pB1 GLY 319 H -0.10 0.18 0.14 -0.55 8.43 8.11 3m4pB1 GLY 319 HA2 -0.20 -0.03 0.33 -0.51 4.01 3.60 3m4pB1 GLY 319 HA3 0.00 0.19 0.78 -0.51 4.01 4.47 3m4pB1 GLU 320 H 0.11 0.28 -0.15 -0.55 8.60 8.30 3m4pB1 GLU 320 HA 0.06 0.05 0.43 -0.75 4.29 4.07 3m4pB1 GLU 320 HB2 0.22 0.03 0.09 -0.04 2.09 2.39 3m4pB1 GLU 320 HB3 0.10 0.03 0.04 -0.04 1.99 2.12 3m4pB1 GLU 320 HG2 0.03 0.02 0.02 -0.04 2.34 2.36 3m4pB1 GLU 320 HG3 0.06 0.00 -0.05 -0.04 2.34 2.32 3m4pB1 ASP 321 H 0.07 0.09 0.16 -0.55 8.40 8.17 3m4pB1 ASP 321 HA 0.09 0.10 0.49 -0.75 4.63 4.55 3m4pB1 ASP 321 HB2 0.01 0.06 0.12 -0.04 2.71 2.86 3m4pB1 ASP 321 HB3 0.04 -0.08 0.03 -0.04 2.70 2.66 3m4pB1 ILE 322 H 0.20 0.19 0.12 -0.55 8.25 8.21 3m4pB1 ILE 322 HA 0.31 0.06 0.79 -0.75 4.18 4.58 3m4pB1 ILE 322 HB 0.20 -0.00 0.17 -0.04 1.89 2.22 3m4pB1 ILE 322 HG12 -0.35 0.00 -0.07 -0.04 1.49 1.04 3m4pB1 ILE 322 HG13 0.17 0.05 -0.03 -0.04 1.21 1.36 3m4pB1 ILE 322 HG23 0.03 0.01 -0.13 -0.04 0.93 0.79 3m4pB1 ILE 322 HD13 -0.24 -0.00 -0.10 -0.04 0.88 0.50 3m4pB1 SER 323 H 0.18 0.13 0.02 -0.55 8.46 8.25 3m4pB1 SER 323 HA 0.05 0.18 0.41 -0.75 4.49 4.38 3m4pB1 SER 323 HB2 0.05 -0.04 0.15 -0.04 3.95 4.06 3m4pB1 SER 323 HB3 0.06 0.10 0.06 -0.04 3.93 4.11 3m4pB1 GLU 324 H 0.05 0.18 0.14 -0.55 8.60 8.42 3m4pB1 GLU 324 HA 0.03 0.11 0.24 -0.75 4.29 3.92 3m4pB1 GLU 324 HB2 0.06 0.04 0.14 -0.04 2.09 2.28 3m4pB1 GLU 324 HB3 0.05 -0.01 0.07 -0.04 1.99 2.06 3m4pB1 GLU 324 HG2 -0.00 0.05 -0.04 -0.04 2.34 2.31 3m4pB1 GLU 324 HG3 0.00 -0.07 0.11 -0.04 2.34 2.35 3m4pB1 LYS 325 H 0.05 0.03 -0.21 -0.55 8.42 7.74 3m4pB1 LYS 325 HA 0.03 0.16 0.35 -0.75 4.32 4.11 3m4pB1 PRO 326 HA 0.09 0.10 0.48 -0.51 4.44 4.60 3m4pB1 PRO 326 HB2 0.22 0.10 -0.08 -0.04 2.28 2.48 3m4pB1 PRO 326 HB3 0.27 0.05 0.01 -0.04 2.02 2.31 3m4pB1 PRO 326 HG2 0.27 0.01 0.04 -0.04 2.03 2.32 3m4pB1 PRO 326 HG3 0.14 -0.04 0.04 -0.04 2.03 2.13 3m4pB1 PRO 326 HD2 0.12 0.22 -0.15 -0.04 3.68 3.82 3m4pB1 PRO 326 HD3 0.08 0.06 0.10 -0.04 3.65 3.85 3m4pB1 GLU 327 H 0.07 0.37 -0.40 -0.55 8.60 8.09 3m4pB1 GLU 327 HA 0.01 0.03 0.43 -0.75 4.29 4.01 3m4pB1 GLU 327 HB2 0.05 0.08 -0.07 -0.04 2.09 2.10 3m4pB1 GLU 327 HB3 0.03 0.08 -0.03 -0.04 1.99 2.03 3m4pB1 GLU 327 HG2 0.01 -0.02 -0.23 -0.04 2.34 2.06 3m4pB1 GLU 327 HG3 0.02 -0.04 -0.01 -0.04 2.34 2.27 3m4pB1 ARG 328 H 0.02 0.38 -0.31 -0.55 8.46 8.00 3m4pB1 ARG 328 HA -0.01 0.00 0.46 -0.75 4.34 4.04 3m4pB1 ARG 328 HB2 0.01 0.12 0.14 -0.04 1.90 2.13 3m4pB1 ARG 328 HB3 0.01 0.12 0.22 -0.04 1.80 2.11 3m4pB1 ARG 328 HG2 0.00 -0.03 -0.15 -0.04 1.67 1.45 3m4pB1 ARG 328 HG3 -0.00 -0.07 -0.09 -0.04 1.67 1.46 3m4pB1 ARG 328 HD2 -0.00 0.10 -0.00 -0.04 3.22 3.28 3m4pB1 ARG 328 HD3 -0.01 0.05 -0.08 -0.04 3.22 3.14 3m4pB1 GLN 329 H 0.03 0.41 0.00 -0.55 8.47 8.37 3m4pB1 GLN 329 HA 0.02 0.04 0.35 -0.75 4.36 4.02 3m4pB1 GLN 329 HB2 0.05 0.07 0.15 -0.04 2.15 2.39 3m4pB1 GLN 329 HB3 0.04 0.03 -0.03 -0.04 2.02 2.03 3m4pB1 GLN 329 HG2 0.03 0.02 0.05 -0.04 2.40 2.46 3m4pB1 GLN 329 HG3 0.04 0.07 0.06 -0.04 2.39 2.51 3m4pB1 GLN 329 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.96 3m4pB1 GLN 329 HE22 0.03 0.03 -0.00 -0.04 7.69 7.71 3m4pB1 MET 330 H 0.03 0.37 -0.43 -0.55 8.47 7.89 3m4pB1 MET 330 HA 0.10 0.05 0.35 -0.75 4.52 4.25 3m4pB1 MET 330 HB2 0.06 -0.03 0.03 -0.04 2.15 2.17 3m4pB1 MET 330 HB3 -0.01 0.09 0.10 -0.04 2.03 2.17 3m4pB1 MET 330 HG2 -0.15 0.05 -0.35 -0.04 2.63 2.14 3m4pB1 MET 330 HG3 -0.12 -0.01 -0.10 -0.04 2.56 2.28 3m4pB1 MET 330 HE3 -0.15 -0.01 -0.11 -0.04 2.10 1.79 3m4pB1 THR 331 H -0.03 0.47 -0.12 -0.55 8.28 8.04 3m4pB1 THR 331 HA -0.11 0.03 0.29 -0.75 4.39 3.86 3m4pB1 THR 331 HB -0.05 -0.00 -0.06 -0.04 4.32 4.17 3m4pB1 THR 331 HG23 -0.11 -0.03 -0.29 -0.04 1.22 0.75 3m4pB1 ASP 332 H -0.02 0.67 -0.18 -0.55 8.40 8.33 3m4pB1 ASP 332 HA -0.01 -0.01 0.44 -0.75 4.63 4.29 3m4pB1 ASP 332 HB2 0.00 0.09 0.09 -0.04 2.71 2.85 3m4pB1 ASP 332 HB3 -0.01 0.01 -0.02 -0.04 2.70 2.64 3m4pB1 GLU 333 H 0.01 0.46 -0.13 -0.55 8.60 8.40 3m4pB1 GLU 333 HA 0.01 0.01 0.35 -0.75 4.29 3.91 3m4pB1 GLU 333 HB2 0.07 0.07 0.18 -0.04 2.09 2.37 3m4pB1 GLU 333 HB3 0.05 -0.05 -0.01 -0.04 1.99 1.94 3m4pB1 GLU 333 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 3m4pB1 GLU 333 HG3 0.03 0.10 0.09 -0.04 2.34 2.52 3m4pB1 ILE 334 H -0.05 0.51 -0.10 -0.55 8.25 8.06 3m4pB1 ILE 334 HA -0.05 -0.00 0.48 -0.75 4.18 3.85 3m4pB1 ILE 334 HB -0.17 0.03 0.06 -0.04 1.89 1.77 3m4pB1 ILE 334 HG12 -0.32 -0.03 -0.01 -0.04 1.49 1.08 3m4pB1 ILE 334 HG13 -0.36 0.11 0.02 -0.04 1.21 0.94 3m4pB1 ILE 334 HG23 -0.15 -0.02 -0.14 -0.04 0.93 0.58 3m4pB1 ILE 334 HD13 -0.77 -0.04 -0.09 -0.04 0.88 -0.06 3m4pB1 GLY 335 H -0.05 0.61 -0.16 -0.55 8.43 8.28 3m4pB1 GLY 335 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.79 3m4pB1 GLY 335 HA3 -0.02 0.03 0.09 -0.51 4.01 3.60 3m4pB1 CYS 336 H -0.09 0.28 0.03 -0.55 8.50 8.17 3m4pB1 CYS 336 HA -0.07 0.09 0.42 -0.75 4.58 4.27 3m4pB1 CYS 336 HB2 -0.11 -0.05 0.18 -0.04 2.97 2.95 3m4pB1 CYS 336 HB3 -0.06 0.16 -0.04 -0.04 2.97 2.99 3m4pB1 PRO 337 HA -0.37 0.28 0.72 -0.51 4.44 4.56 3m4pB1 PRO 337 HB2 -1.07 -0.07 0.03 -0.04 2.28 1.13 3m4pB1 PRO 337 HB3 -0.89 -0.01 0.07 -0.04 2.02 1.15 3m4pB1 PRO 337 HG2 -0.62 -0.03 0.09 -0.04 2.03 1.43 3m4pB1 PRO 337 HG3 -0.49 0.08 0.07 -0.04 2.03 1.65 3m4pB1 PRO 337 HD2 -0.24 0.09 0.23 -0.04 3.68 3.72 3m4pB1 PRO 337 HD3 -0.16 0.20 0.15 -0.04 3.65 3.80 3m4pB1 ILE 338 H -0.30 0.46 0.27 -0.55 8.25 8.14 3m4pB1 ILE 338 HA -0.17 0.21 0.73 -0.75 4.18 4.19 3m4pB1 ILE 338 HB -0.11 -0.11 0.05 -0.04 1.89 1.68 3m4pB1 ILE 338 HG12 -0.15 0.11 -0.22 -0.04 1.49 1.19 3m4pB1 ILE 338 HG13 -0.17 0.23 -0.44 -0.04 1.21 0.79 3m4pB1 ILE 338 HG23 -0.07 -0.02 -0.38 -0.04 0.93 0.42 3m4pB1 ILE 338 HD13 -0.18 -0.04 -0.14 -0.04 0.88 0.48 3m4pB1 PHE 339 H -0.08 0.55 0.14 -0.55 8.34 8.39 3m4pB1 PHE 339 HA 0.03 0.03 0.71 -0.75 4.62 4.64 3m4pB1 PHE 339 HB2 0.02 0.10 0.17 -0.04 3.15 3.40 3m4pB1 PHE 339 HB3 0.03 -0.09 -0.09 -0.04 3.06 2.87 3m4pB1 PHE 339 HD2 0.03 0.02 -0.10 -0.04 7.28 7.19 3m4pB1 PHE 339 HE2 -0.08 -0.01 -0.09 -0.04 7.38 7.16 3m4pB1 PHE 339 HZ -0.16 0.02 -0.05 -0.04 7.32 7.10 3m4pB1 MET 340 H 0.21 0.62 0.28 -0.55 8.47 9.04 3m4pB1 MET 340 HA 0.02 0.35 0.99 -0.75 4.52 5.13 3m4pB1 MET 340 HB2 0.10 0.05 0.05 -0.04 2.15 2.31 3m4pB1 MET 340 HB3 0.30 -0.07 0.22 -0.04 2.03 2.44 3m4pB1 MET 340 HG2 -0.22 -0.07 -0.16 -0.04 2.63 2.14 3m4pB1 MET 340 HG3 -0.06 0.10 -0.06 -0.04 2.56 2.50 3m4pB1 MET 340 HE3 0.18 -0.03 -0.03 -0.04 2.10 2.17 3m4pB1 ILE 341 H -0.09 0.54 0.24 -0.55 8.25 8.39 3m4pB1 ILE 341 HA 0.17 0.36 1.06 -0.75 4.18 5.01 3m4pB1 ILE 341 HB 0.30 -0.01 0.15 -0.04 1.89 2.28 3m4pB1 ILE 341 HG12 -0.08 -0.02 -0.21 -0.04 1.49 1.14 3m4pB1 ILE 341 HG13 -0.37 -0.04 -0.25 -0.04 1.21 0.50 3m4pB1 ILE 341 HG23 0.19 -0.00 -0.25 -0.04 0.93 0.83 3m4pB1 ILE 341 HD13 -0.12 0.01 -0.10 -0.04 0.88 0.62 3m4pB1 HIS 342 H 0.27 0.35 0.35 -0.55 8.41 8.83 3m4pB1 HIS 342 HA -0.10 0.45 0.60 -0.75 4.63 4.82 3m4pB1 HIS 342 HB2 -0.09 -0.04 -0.06 -0.04 3.26 3.03 3m4pB1 HIS 342 HB3 -0.08 -0.02 0.19 -0.04 3.20 3.25 3m4pB1 HIS 342 HD2 -0.03 -0.00 -0.02 -0.04 6.97 6.87 3m4pB1 HIS 342 HE1 -0.49 -0.02 -0.02 -0.04 7.75 7.18 3m4pB1 PHE 343 H 0.19 0.09 0.08 -0.55 8.34 8.15 3m4pB1 PHE 343 HA -0.10 0.11 0.76 -0.75 4.62 4.63 3m4pB1 PHE 343 HB2 -0.06 -0.05 0.02 -0.04 3.15 3.03 3m4pB1 PHE 343 HB3 -0.17 0.13 -0.03 -0.04 3.06 2.94 3m4pB1 PHE 343 HD2 -0.09 -0.03 -0.07 -0.04 7.28 7.05 3m4pB1 PHE 343 HE2 0.13 0.06 -0.07 -0.04 7.38 7.46 3m4pB1 PHE 343 HZ 0.07 0.02 -0.06 -0.04 7.32 7.30 3m4pB1 PRO 344 HA -0.05 0.16 0.62 -0.51 4.44 4.66 3m4pB1 PRO 344 HB2 -0.17 -0.03 0.00 -0.04 2.28 2.04 3m4pB1 PRO 344 HB3 -0.09 0.07 0.13 -0.04 2.02 2.08 3m4pB1 PRO 344 HG2 -0.65 0.09 0.07 -0.04 2.03 1.50 3m4pB1 PRO 344 HG3 -0.24 0.03 0.09 -0.04 2.03 1.87 3m4pB1 PRO 344 HD2 -0.58 0.10 0.23 -0.04 3.68 3.39 3m4pB1 PRO 344 HD3 -0.34 0.15 0.25 -0.04 3.65 3.67 3m4pB1 SER 345 H -0.04 0.67 0.26 -0.55 8.46 8.80 3m4pB1 SER 345 HA -0.07 0.08 0.30 -0.75 4.49 4.05 3m4pB1 SER 345 HB2 -0.04 -0.05 0.03 -0.04 3.95 3.84 3m4pB1 SER 345 HB3 -0.05 0.06 -0.03 -0.04 3.93 3.87 3m4pB1 LYS 346 H -0.05 0.08 -0.09 -0.55 8.42 7.81 3m4pB1 LYS 346 HA -0.04 0.14 0.37 -0.75 4.32 4.03 3m4pB1 MET 347 H -0.09 0.26 -0.83 -0.55 8.47 7.26 3m4pB1 MET 347 HA -0.09 0.13 0.66 -0.75 4.52 4.47 3m4pB1 MET 347 HB2 -0.16 -0.09 -0.05 -0.04 2.15 1.81 3m4pB1 MET 347 HB3 -0.15 -0.00 -0.08 -0.04 2.03 1.76 3m4pB1 MET 347 HG2 -0.13 -0.06 0.06 -0.04 2.63 2.45 3m4pB1 MET 347 HG3 -0.10 0.04 -0.01 -0.04 2.56 2.45 3m4pB1 MET 347 HE3 -0.20 -0.06 0.03 -0.04 2.10 1.84 3m4pB1 LYS 348 H -0.10 0.50 -0.15 -0.55 8.42 8.12 3m4pB1 LYS 348 HA -0.14 0.12 0.84 -0.75 4.32 4.38 3m4pB1 LYS 348 HB2 -0.11 0.10 -0.04 -0.04 1.87 1.79 3m4pB1 LYS 348 HB3 -0.16 -0.14 0.07 -0.04 1.79 1.52 3m4pB1 LYS 348 HG2 -0.14 -0.01 -0.52 -0.04 1.46 0.75 3m4pB1 LYS 348 HG3 -0.03 -0.07 -0.15 -0.04 1.46 1.17 3m4pB1 LYS 348 HD2 -0.12 -0.05 -0.02 -0.04 1.69 1.45 3m4pB1 LYS 348 HD3 -0.19 0.07 0.04 -0.04 1.68 1.56 3m4pB1 LYS 348 HE2 -0.68 0.04 -0.08 -0.04 2.99 2.23 3m4pB1 LYS 348 HE3 -0.60 -0.09 -0.08 -0.04 2.99 2.18 3m4pB1 ALA 349 H -0.27 0.04 0.10 -0.55 8.40 7.71 3m4pB1 ALA 349 HA -0.17 0.15 0.38 -0.75 4.34 3.95 3m4pB1 ALA 349 HB3 -0.72 -0.01 0.07 -0.04 1.41 0.70 3m4pB1 PHE 350 H 0.06 0.13 0.13 -0.55 8.34 8.11 3m4pB1 PHE 350 HA -0.19 0.19 0.32 -0.75 4.62 4.19 3m4pB1 PHE 350 HB2 -0.19 0.08 -0.06 -0.04 3.15 2.94 3m4pB1 PHE 350 HB3 -0.14 0.06 0.09 -0.04 3.06 3.03 3m4pB1 PHE 350 HD2 -0.28 0.00 -0.14 -0.04 7.28 6.82 3m4pB1 PHE 350 HE2 -0.33 -0.01 -0.09 -0.04 7.38 6.91 3m4pB1 PHE 350 HZ -0.44 -0.02 -0.08 -0.04 7.32 6.74 3m4pB1 TYR 351 H -1.36 0.00 -0.33 -0.55 8.29 6.05 3m4pB1 TYR 351 HA -0.51 0.12 0.25 -0.75 4.56 3.67 3m4pB1 TYR 351 HB2 -0.26 0.00 0.03 -0.04 3.06 2.79 3m4pB1 TYR 351 HB3 -1.00 -0.00 -0.01 -0.04 2.98 1.92 3m4pB1 TYR 351 HD2 -0.51 0.02 -0.24 -0.04 7.15 6.38 3m4pB1 TYR 351 HE2 -0.11 0.02 -0.11 -0.04 6.85 6.61 3m4pB1 MET 352 H -0.43 0.31 -0.47 -0.55 8.47 7.33 3m4pB1 MET 352 HA 0.03 0.13 0.39 -0.75 4.52 4.32 3m4pB1 MET 352 HB2 -0.17 0.11 0.01 -0.04 2.15 2.06 3m4pB1 MET 352 HB3 -0.06 -0.01 -0.04 -0.04 2.03 1.87 3m4pB1 MET 352 HG2 -0.03 -0.00 -0.10 -0.04 2.63 2.46 3m4pB1 MET 352 HG3 -0.58 -0.03 -0.06 -0.04 2.56 1.86 3m4pB1 MET 352 HE3 0.01 -0.01 -0.08 -0.04 2.10 1.98 3m4pB1 SER 353 H 0.00 0.34 0.15 -0.55 8.46 8.40 3m4pB1 SER 353 HA -0.03 0.07 0.58 -0.75 4.49 4.35 3m4pB1 SER 353 HB2 0.03 0.02 -0.02 -0.04 3.95 3.95 3m4pB1 SER 353 HB3 0.05 0.01 -0.41 -0.04 3.93 3.54 3m4pB1 LYS 354 H -0.04 0.07 0.16 -0.55 8.42 8.05 3m4pB1 LYS 354 HA -0.09 0.16 0.78 -0.75 4.32 4.41 3m4pB1 LYS 354 HB2 -0.04 -0.14 -0.00 -0.04 1.87 1.64 3m4pB1 LYS 354 HB3 -0.05 0.25 0.21 -0.04 1.79 2.17 3m4pB1 LYS 354 HG2 -0.05 -0.14 0.09 -0.04 1.46 1.32 3m4pB1 LYS 354 HG3 -0.04 0.05 0.11 -0.04 1.46 1.54 3m4pB1 LYS 354 HD2 -0.05 0.09 -0.14 -0.04 1.69 1.55 3m4pB1 LYS 354 HD3 -0.07 -0.06 -0.40 -0.04 1.68 1.11 3m4pB1 LYS 354 HE2 -0.05 -0.09 0.00 -0.04 2.99 2.81 3m4pB1 LYS 354 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.85 3m4pB1 VAL 355 H -0.14 0.42 -0.01 -0.55 8.24 7.97 3m4pB1 VAL 355 HA -0.18 0.04 0.42 -0.75 4.13 3.65 3m4pB1 VAL 355 HB -0.08 0.04 0.05 -0.04 2.12 2.09 3m4pB1 VAL 355 HG13 -0.07 0.00 -0.18 -0.04 0.97 0.68 3m4pB1 VAL 355 HG23 -0.65 -0.02 -0.24 -0.04 0.95 -0.00 3m4pB1 PRO 356 HA -0.03 0.03 0.45 -0.51 4.44 4.39 3m4pB1 PRO 356 HB2 -0.00 0.04 0.04 -0.04 2.28 2.32 3m4pB1 PRO 356 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 3m4pB1 PRO 356 HG2 0.00 0.02 0.14 -0.04 2.03 2.15 3m4pB1 PRO 356 HG3 0.02 0.03 0.11 -0.04 2.03 2.15 3m4pB1 PRO 356 HD2 -0.06 0.02 0.20 -0.04 3.68 3.80 3m4pB1 PRO 356 HD3 -0.04 0.22 0.24 -0.04 3.65 4.03 3m4pB1 GLY 357 H -0.04 0.15 0.09 -0.55 8.43 8.08 3m4pB1 GLY 357 HA2 -0.09 0.00 0.38 -0.51 4.01 3.79 3m4pB1 GLY 357 HA3 -0.12 0.18 0.74 -0.51 4.01 4.30 3m4pB1 HIS 358 H 0.00 0.37 -0.51 -0.55 8.41 7.73 3m4pB1 HIS 358 HA -0.02 0.19 0.88 -0.75 4.63 4.92 3m4pB1 HIS 358 HB2 -0.06 0.01 0.04 -0.04 3.26 3.21 3m4pB1 HIS 358 HB3 -0.03 -0.15 0.10 -0.04 3.20 3.07 3m4pB1 HIS 358 HD2 -0.00 -0.01 0.04 -0.04 6.97 6.95 3m4pB1 HIS 358 HE1 0.01 0.00 -0.05 -0.04 7.75 7.67 3m4pB1 PRO 359 HA -0.01 0.11 0.50 -0.51 4.44 4.53 3m4pB1 PRO 359 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 3m4pB1 PRO 359 HB3 -0.02 0.03 0.08 -0.04 2.02 2.08 3m4pB1 PRO 359 HG2 -0.01 0.06 0.03 -0.04 2.03 2.07 3m4pB1 PRO 359 HG3 -0.02 0.01 0.01 -0.04 2.03 1.98 3m4pB1 PRO 359 HD2 0.02 0.11 0.12 -0.04 3.68 3.90 3m4pB1 PRO 359 HD3 -0.02 0.12 -0.44 -0.04 3.65 3.27 3m4pB1 ASP 360 H 0.06 0.07 -0.28 -0.55 8.40 7.69 3m4pB1 ASP 360 HA 0.00 0.14 0.53 -0.75 4.63 4.56 3m4pB1 ASP 360 HB2 0.03 -0.03 0.11 -0.04 2.71 2.78 3m4pB1 ASP 360 HB3 0.03 0.04 0.06 -0.04 2.70 2.79 3m4pB1 LEU 361 H 0.00 0.37 -0.34 -0.55 8.37 7.87 3m4pB1 LEU 361 HA -0.04 0.08 0.83 -0.75 4.35 4.46 3m4pB1 LEU 361 HB2 -0.09 0.03 0.02 -0.04 1.64 1.56 3m4pB1 LEU 361 HB3 -0.11 0.01 -0.07 -0.04 1.64 1.44 3m4pB1 LEU 361 HG -0.09 -0.11 -0.24 -0.04 1.64 1.15 3m4pB1 LEU 361 HD13 -0.32 -0.00 -0.03 -0.04 0.93 0.54 3m4pB1 LEU 361 HD23 0.03 0.05 -0.14 -0.04 0.89 0.79 3m4pB1 THR 362 H -0.06 0.50 0.13 -0.55 8.28 8.29 3m4pB1 THR 362 HA -0.11 0.23 1.01 -0.75 4.39 4.76 3m4pB1 THR 362 HB -0.05 -0.00 -0.10 -0.04 4.32 4.12 3m4pB1 THR 362 HG23 -0.07 0.02 -0.27 -0.04 1.22 0.85 3m4pB1 GLU 363 H -0.14 0.80 0.17 -0.55 8.60 8.88 3m4pB1 GLU 363 HA -0.61 0.05 0.69 -0.75 4.29 3.67 3m4pB1 GLU 363 HB2 -0.14 0.08 0.13 -0.04 2.09 2.12 3m4pB1 GLU 363 HB3 -0.46 -0.10 0.15 -0.04 1.99 1.54 3m4pB1 GLU 363 HG2 -0.51 -0.03 -0.16 -0.04 2.34 1.60 3m4pB1 GLU 363 HG3 -0.21 0.16 -0.48 -0.04 2.34 1.77 3m4pB1 SER 364 H 0.02 0.30 0.14 -0.55 8.46 8.36 3m4pB1 SER 364 HA 0.25 0.20 1.04 -0.75 4.49 5.22 3m4pB1 SER 364 HB2 0.20 0.14 0.09 -0.04 3.95 4.34 3m4pB1 SER 364 HB3 0.10 0.01 -0.05 -0.04 3.93 3.95 3m4pB1 VAL 365 H 0.25 0.69 0.32 -0.55 8.24 8.95 3m4pB1 VAL 365 HA 0.30 0.28 0.85 -0.75 4.13 4.80 3m4pB1 VAL 365 HB 0.03 -0.01 -0.17 -0.04 2.12 1.93 3m4pB1 VAL 365 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 3m4pB1 VAL 365 HG23 -0.07 -0.01 -0.22 -0.04 0.95 0.61 3m4pB1 ASP 366 H 0.30 0.61 0.32 -0.55 8.40 9.09 3m4pB1 ASP 366 HA 0.14 0.25 1.02 -0.75 4.63 5.28 3m4pB1 ASP 366 HB2 0.29 -0.02 0.22 -0.04 2.71 3.16 3m4pB1 ASP 366 HB3 0.09 0.02 0.09 -0.04 2.70 2.87 3m4pB1 LEU 367 H 0.12 0.51 0.23 -0.55 8.37 8.68 3m4pB1 LEU 367 HA 0.11 0.19 0.75 -0.75 4.35 4.65 3m4pB1 LEU 367 HB2 0.25 -0.04 0.01 -0.04 1.64 1.82 3m4pB1 LEU 367 HB3 0.04 -0.11 0.20 -0.04 1.64 1.73 3m4pB1 LEU 367 HG -0.21 0.03 -0.29 -0.04 1.64 1.13 3m4pB1 LEU 367 HD13 -0.47 0.03 -0.18 -0.04 0.93 0.27 3m4pB1 LEU 367 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.75 3m4pB1 LEU 368 H -0.07 0.78 0.40 -0.55 8.37 8.93 3m4pB1 LEU 368 HA -0.09 0.06 0.46 -0.75 4.35 4.04 3m4pB1 LEU 368 HB2 -0.09 0.04 0.10 -0.04 1.64 1.65 3m4pB1 LEU 368 HB3 -0.06 -0.03 -0.08 -0.04 1.64 1.43 3m4pB1 LEU 368 HG 0.03 0.19 0.04 -0.04 1.64 1.86 3m4pB1 LEU 368 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 3m4pB1 LEU 368 HD23 0.03 -0.04 -0.28 -0.04 0.89 0.56 3m4pB1 MET 369 H -0.16 0.40 0.12 -0.55 8.47 8.28 3m4pB1 MET 369 HA -0.33 0.23 0.83 -0.75 4.52 4.49 3m4pB1 MET 369 HB2 -0.45 -0.04 -0.09 -0.04 2.15 1.52 3m4pB1 MET 369 HB3 -0.49 -0.06 -0.03 -0.04 2.03 1.40 3m4pB1 MET 369 HG2 -1.91 -0.01 -0.07 -0.04 2.63 0.60 3m4pB1 MET 369 HG3 -1.02 0.14 -0.04 -0.04 2.56 1.59 3m4pB1 MET 369 HE3 -1.06 0.01 -0.05 -0.04 2.10 0.96 3m4pB1 PRO 370 HA -0.00 -0.07 0.22 -0.51 4.44 4.08 3m4pB1 PRO 370 HB2 0.16 0.07 0.03 -0.04 2.28 2.50 3m4pB1 PRO 370 HB3 0.03 0.09 -0.00 -0.04 2.02 2.10 3m4pB1 PRO 370 HG2 0.03 0.11 -0.16 -0.04 2.03 1.97 3m4pB1 PRO 370 HG3 -0.04 0.07 -0.11 -0.04 2.03 1.91 3m4pB1 PRO 370 HD2 -0.16 0.10 0.02 -0.04 3.68 3.59 3m4pB1 PRO 370 HD3 -0.17 0.29 -0.19 -0.04 3.65 3.54 3m4pB1 GLY 371 H 0.02 0.09 0.07 -0.55 8.43 8.06 3m4pB1 GLY 371 HA2 0.03 -0.01 0.35 -0.51 4.01 3.88 3m4pB1 GLY 371 HA3 0.13 0.26 0.79 -0.51 4.01 4.68 3m4pB1 VAL 372 H 0.12 0.29 -0.28 -0.55 8.24 7.81 3m4pB1 VAL 372 HA 0.02 0.10 0.43 -0.75 4.13 3.93 3m4pB1 VAL 372 HB 0.01 -0.07 -0.06 -0.04 2.12 1.96 3m4pB1 VAL 372 HG13 0.19 0.04 -0.09 -0.04 0.97 1.07 3m4pB1 VAL 372 HG23 -0.06 0.06 -0.17 -0.04 0.95 0.75 3m4pB1 GLY 373 H -0.04 0.57 0.02 -0.55 8.43 8.42 3m4pB1 GLY 373 HA2 -0.05 -0.02 0.24 -0.51 4.01 3.67 3m4pB1 GLY 373 HA3 -0.04 0.10 0.68 -0.51 4.01 4.24 3m4pB1 GLU 374 H -0.03 0.11 0.11 -0.55 8.60 8.24 3m4pB1 GLU 374 HA -0.04 0.14 0.30 -0.75 4.29 3.94 3m4pB1 GLU 374 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.08 3m4pB1 GLU 374 HB3 -0.02 0.01 0.12 -0.04 1.99 2.05 3m4pB1 GLU 374 HG2 0.01 -0.03 -0.26 -0.04 2.34 2.01 3m4pB1 GLU 374 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.28 3m4pB1 ILE 375 H -0.07 0.52 0.42 -0.55 8.25 8.57 3m4pB1 ILE 375 HA -0.04 0.15 0.93 -0.75 4.18 4.47 3m4pB1 ILE 375 HB -0.05 -0.08 0.08 -0.04 1.89 1.80 3m4pB1 ILE 375 HG12 -0.18 0.16 0.03 -0.04 1.49 1.46 3m4pB1 ILE 375 HG13 -0.09 -0.06 -0.22 -0.04 1.21 0.80 3m4pB1 ILE 375 HG23 -0.13 0.07 -0.21 -0.04 0.93 0.62 3m4pB1 ILE 375 HD13 -0.33 -0.00 -0.09 -0.04 0.88 0.41 3m4pB1 VAL 376 H 0.01 0.26 0.31 -0.55 8.24 8.27 3m4pB1 VAL 376 HA 0.10 0.34 0.83 -0.75 4.13 4.64 3m4pB1 VAL 376 HB 0.07 -0.13 0.08 -0.04 2.12 2.11 3m4pB1 VAL 376 HG13 0.11 0.01 -0.15 -0.04 0.97 0.90 3m4pB1 VAL 376 HG23 0.03 0.00 -0.17 -0.04 0.95 0.77 3m4pB1 GLY 377 H 0.16 0.62 0.35 -0.55 8.43 9.02 3m4pB1 GLY 377 HA2 0.12 0.23 0.97 -0.51 4.01 4.82 3m4pB1 GLY 377 HA3 0.10 0.01 0.46 -0.51 4.01 4.07 3m4pB1 GLY 378 H 0.16 0.70 0.45 -0.55 8.43 9.19 3m4pB1 GLY 378 HA2 0.19 0.10 0.86 -0.51 4.01 4.64 3m4pB1 GLY 378 HA3 0.22 0.06 0.55 -0.51 4.01 4.33 3m4pB1 SER 379 H 0.17 0.62 0.45 -0.55 8.46 9.16 3m4pB1 SER 379 HA 0.26 0.03 0.55 -0.75 4.49 4.57 3m4pB1 SER 379 HB2 0.12 0.12 0.17 -0.04 3.95 4.32 3m4pB1 SER 379 HB3 0.16 0.03 0.12 -0.04 3.93 4.20 3m4pB1 MET 380 H 0.17 0.47 0.35 -0.55 8.47 8.91 3m4pB1 MET 380 HA 0.04 0.12 0.97 -0.75 4.52 4.89 3m4pB1 MET 380 HB2 0.05 -0.03 0.12 -0.04 2.15 2.26 3m4pB1 MET 380 HB3 0.03 0.10 0.12 -0.04 2.03 2.24 3m4pB1 MET 380 HG2 0.35 -0.00 0.01 -0.04 2.63 2.95 3m4pB1 MET 380 HG3 0.17 -0.10 0.01 -0.04 2.56 2.60 3m4pB1 MET 380 HE3 -0.02 0.04 -0.23 -0.04 2.10 1.86 3m4pB1 ARG 381 H -0.19 0.63 0.38 -0.55 8.46 8.73 3m4pB1 ARG 381 HA 0.02 0.17 0.86 -0.75 4.34 4.64 3m4pB1 ARG 381 HB2 -0.58 0.05 -0.06 -0.04 1.90 1.27 3m4pB1 ARG 381 HB3 -0.04 0.04 0.01 -0.04 1.80 1.77 3m4pB1 ARG 381 HG2 -0.19 0.05 -0.09 -0.04 1.67 1.40 3m4pB1 ARG 381 HG3 0.01 -0.00 -0.15 -0.04 1.67 1.49 3m4pB1 ARG 381 HD2 -0.07 -0.01 -0.21 -0.04 3.22 2.89 3m4pB1 ARG 381 HD3 0.04 -0.01 -0.60 -0.04 3.22 2.61 3m4pB1 ILE 382 H -0.00 0.69 0.23 -0.55 8.25 8.62 3m4pB1 ILE 382 HA 0.04 -0.08 0.51 -0.75 4.18 3.89 3m4pB1 ILE 382 HB -0.03 0.03 0.07 -0.04 1.89 1.92 3m4pB1 ILE 382 HG12 -0.05 -0.13 -0.04 -0.04 1.49 1.23 3m4pB1 ILE 382 HG13 -0.04 0.14 -0.46 -0.04 1.21 0.80 3m4pB1 ILE 382 HG23 -0.08 -0.03 -0.13 -0.04 0.93 0.65 3m4pB1 ILE 382 HD13 -0.06 0.02 -0.12 -0.04 0.88 0.68 3m4pB1 TRP 383 H 0.01 0.01 0.24 -0.55 7.97 7.68 3m4pB1 TRP 383 HA 0.00 0.25 0.82 -0.75 4.62 4.95 3m4pB1 TRP 383 HB2 0.05 0.07 0.00 -0.04 3.23 3.31 3m4pB1 TRP 383 HB3 -0.03 0.08 0.00 -0.04 3.23 3.24 3m4pB1 TRP 383 HD1 -0.07 0.10 0.16 -0.04 7.22 7.37 3m4pB1 TRP 383 HE1 -0.01 -0.02 0.04 -0.04 10.20 10.17 3m4pB1 TRP 383 HE3 0.02 0.02 -0.34 -0.04 7.59 7.25 3m4pB1 TRP 383 HZ2 0.02 -0.02 0.01 -0.04 7.44 7.41 3m4pB1 TRP 383 HZ3 0.04 0.11 -0.02 -0.04 7.13 7.22 3m4pB1 TRP 383 HH2 0.04 -0.00 0.01 -0.04 7.19 7.19 3m4pB1 ASN 384 H -0.30 -0.01 0.07 -0.55 8.53 7.75 3m4pB1 ASN 384 HA -0.30 0.26 0.84 -0.75 4.76 4.81 3m4pB1 ASN 384 HB2 -0.57 0.09 0.09 -0.04 2.88 2.45 3m4pB1 ASN 384 HB3 -0.26 -0.08 0.14 -0.04 2.79 2.55 3m4pB1 ASN 384 HD21 -0.16 0.03 0.04 -0.04 7.03 6.91 3m4pB1 ASN 384 HD22 -0.35 0.08 0.05 -0.04 7.74 7.47 3m4pB1 TYR 385 H 0.04 0.28 0.13 -0.55 8.29 8.18 3m4pB1 TYR 385 HA -0.04 0.12 0.20 -0.75 4.56 4.09 3m4pB1 TYR 385 HB2 -0.07 0.19 -0.08 -0.04 3.06 3.06 3m4pB1 TYR 385 HB3 -0.07 -0.07 0.10 -0.04 2.98 2.91 3m4pB1 TYR 385 HD2 -0.05 0.01 -0.14 -0.04 7.15 6.93 3m4pB1 TYR 385 HE2 -0.02 0.00 -0.12 -0.04 6.85 6.67 3m4pB1 ASP 386 H 0.06 0.11 -0.05 -0.55 8.40 7.97 3m4pB1 ASP 386 HA -0.02 0.10 0.37 -0.75 4.63 4.32 3m4pB1 ASP 386 HB2 -0.02 -0.04 0.09 -0.04 2.71 2.70 3m4pB1 ASP 386 HB3 -0.01 0.05 -0.03 -0.04 2.70 2.66 3m4pB1 GLU 387 H -0.09 0.06 -0.30 -0.55 8.60 7.72 3m4pB1 GLU 387 HA -0.06 0.06 0.32 -0.75 4.29 3.86 3m4pB1 GLU 387 HB2 -0.11 -0.05 0.09 -0.04 2.09 1.97 3m4pB1 GLU 387 HB3 -0.11 0.05 0.04 -0.04 1.99 1.93 3m4pB1 GLU 387 HG2 -0.06 0.04 0.00 -0.04 2.34 2.27 3m4pB1 GLU 387 HG3 -0.07 0.01 0.06 -0.04 2.34 2.30 3m4pB1 LEU 388 H -0.10 0.43 -0.29 -0.55 8.37 7.87 3m4pB1 LEU 388 HA -0.07 0.07 0.42 -0.75 4.35 4.02 3m4pB1 LEU 388 HB2 -0.07 0.08 0.00 -0.04 1.64 1.61 3m4pB1 LEU 388 HB3 -0.09 0.07 0.06 -0.04 1.64 1.64 3m4pB1 LEU 388 HG -0.08 -0.06 -0.15 -0.04 1.64 1.31 3m4pB1 LEU 388 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 3m4pB1 LEU 388 HD23 0.06 0.01 -0.10 -0.04 0.89 0.82 3m4pB1 MET 389 H -0.13 0.42 -0.03 -0.55 8.47 8.18 3m4pB1 MET 389 HA 0.20 0.01 0.45 -0.75 4.52 4.43 3m4pB1 MET 389 HB2 -0.07 0.12 0.12 -0.04 2.15 2.28 3m4pB1 MET 389 HB3 -0.02 -0.03 0.03 -0.04 2.03 1.97 3m4pB1 MET 389 HG2 -0.50 0.19 0.06 -0.04 2.63 2.34 3m4pB1 MET 389 HG3 -0.19 -0.03 0.00 -0.04 2.56 2.30 3m4pB1 MET 389 HE3 -0.07 -0.00 -0.04 -0.04 2.10 1.94 3m4pB1 GLY 390 H -0.03 0.42 -0.30 -0.55 8.43 7.97 3m4pB1 GLY 390 HA2 0.00 -0.00 0.49 -0.51 4.01 3.99 3m4pB1 GLY 390 HA3 -0.02 0.05 0.29 -0.51 4.01 3.82 3m4pB1 ALA 391 H -0.03 0.52 -0.02 -0.55 8.40 8.33 3m4pB1 ALA 391 HA -0.01 -0.01 0.43 -0.75 4.34 3.99 3m4pB1 ALA 391 HB3 -0.02 0.05 0.14 -0.04 1.41 1.54 3m4pB1 TYR 392 H -0.03 0.60 -0.11 -0.55 8.29 8.20 3m4pB1 TYR 392 HA -0.21 -0.03 0.40 -0.75 4.56 3.96 3m4pB1 TYR 392 HB2 -0.06 0.11 0.15 -0.04 3.06 3.22 3m4pB1 TYR 392 HB3 -0.09 0.19 -0.01 -0.04 2.98 3.03 3m4pB1 TYR 392 HD2 -0.21 -0.01 -0.16 -0.04 7.15 6.72 3m4pB1 TYR 392 HE2 -0.21 -0.04 -0.13 -0.04 6.85 6.43 3m4pB1 LYS 393 H 0.07 0.43 -0.22 -0.55 8.42 8.15 3m4pB1 LYS 393 HA 0.02 0.01 0.38 -0.75 4.32 3.98 3m4pB1 LYS 393 HB2 0.03 0.09 0.17 -0.04 1.87 2.11 3m4pB1 LYS 393 HB3 0.01 0.07 0.19 -0.04 1.79 2.02 3m4pB1 LYS 393 HG2 0.00 -0.00 -0.08 -0.04 1.46 1.34 3m4pB1 LYS 393 HG3 0.00 -0.04 0.04 -0.04 1.46 1.43 3m4pB1 LYS 393 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 3m4pB1 LYS 393 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 3m4pB1 LYS 393 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 3m4pB1 LYS 393 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3m4pB1 ALA 394 H 0.01 0.63 0.01 -0.55 8.40 8.50 3m4pB1 ALA 394 HA -0.00 0.01 0.45 -0.75 4.34 4.05 3m4pB1 ALA 394 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 3m4pB1 ASN 395 H -0.01 0.44 -0.28 -0.55 8.53 8.13 3m4pB1 ASN 395 HA -0.01 0.12 0.66 -0.75 4.76 4.77 3m4pB1 ASN 395 HB2 -0.06 0.10 0.11 -0.04 2.88 2.98 3m4pB1 ASN 395 HB3 -0.03 -0.09 0.12 -0.04 2.79 2.75 3m4pB1 ASN 395 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 3m4pB1 ASN 395 HD22 0.02 0.73 0.18 -0.04 7.74 8.64 3m4pB1 GLY 396 H -0.01 0.33 -0.54 -0.55 8.43 7.67 3m4pB1 GLY 396 HA2 -0.01 0.02 0.28 -0.51 4.01 3.80 3m4pB1 GLY 396 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.81 3m4pB1 LEU 397 H -0.00 0.64 -0.06 -0.55 8.37 8.41 3m4pB1 LEU 397 HA -0.01 0.13 0.92 -0.75 4.35 4.63 3m4pB1 LEU 397 HB2 -0.01 -0.04 0.01 -0.04 1.64 1.56 3m4pB1 LEU 397 HB3 0.02 -0.03 -0.10 -0.04 1.64 1.48 3m4pB1 LEU 397 HG -0.10 0.20 -0.26 -0.04 1.64 1.43 3m4pB1 LEU 397 HD13 -0.51 -0.04 -0.06 -0.04 0.93 0.29 3m4pB1 LEU 397 HD23 -0.02 0.02 -0.05 -0.04 0.89 0.81 3m4pB1 ASN 398 H -0.03 0.16 0.10 -0.55 8.53 8.22 3m4pB1 ASN 398 HA -0.10 0.13 0.50 -0.75 4.76 4.54 3m4pB1 ASN 398 HB2 -0.05 0.07 0.10 -0.04 2.88 2.96 3m4pB1 ASN 398 HB3 -0.09 0.00 0.17 -0.04 2.79 2.84 3m4pB1 ASN 398 HD21 -0.06 -0.01 -0.00 -0.04 7.03 6.92 3m4pB1 ASN 398 HD22 -0.06 0.05 0.02 -0.04 7.74 7.72 3m4pB1 PRO 399 HA -0.60 0.12 0.38 -0.51 4.44 3.82 3m4pB1 PRO 399 HB2 -0.46 -0.02 -0.02 -0.04 2.28 1.73 3m4pB1 PRO 399 HB3 -1.26 0.06 0.03 -0.04 2.02 0.81 3m4pB1 PRO 399 HG2 -0.18 -0.00 0.00 -0.04 2.03 1.82 3m4pB1 PRO 399 HG3 -0.19 0.07 0.06 -0.04 2.03 1.93 3m4pB1 PRO 399 HD2 -0.14 0.03 0.20 -0.04 3.68 3.73 3m4pB1 PRO 399 HD3 -0.16 0.36 0.29 -0.04 3.65 4.11 3m4pB1 ASP 400 H -0.17 0.12 -0.23 -0.55 8.40 7.58 3m4pB1 ASP 400 HA -0.04 0.05 0.27 -0.75 4.63 4.16 3m4pB1 ASP 400 HB2 -0.07 0.04 0.05 -0.04 2.71 2.69 3m4pB1 ASP 400 HB3 -0.02 0.02 -0.00 -0.04 2.70 2.65 3m4pB1 PRO 401 HA 0.09 0.11 0.55 -0.51 4.44 4.68 3m4pB1 PRO 401 HB2 -0.66 0.01 -0.05 -0.04 2.28 1.54 3m4pB1 PRO 401 HB3 -0.11 0.05 0.09 -0.04 2.02 2.02 3m4pB1 PRO 401 HG2 -0.29 0.10 0.02 -0.04 2.03 1.82 3m4pB1 PRO 401 HG3 -0.12 0.04 0.01 -0.04 2.03 1.91 3m4pB1 PRO 401 HD2 -0.45 0.37 -0.24 -0.04 3.68 3.32 3m4pB1 PRO 401 HD3 -0.18 -0.04 -0.03 -0.04 3.65 3.37 3m4pB1 TYR 402 H -0.27 0.50 -0.61 -0.55 8.29 7.37 3m4pB1 TYR 402 HA -0.89 0.16 0.83 -0.75 4.56 3.90 3m4pB1 TYR 402 HB2 -0.24 0.15 0.07 -0.04 3.06 2.99 3m4pB1 TYR 402 HB3 -0.34 -0.11 0.15 -0.04 2.98 2.63 3m4pB1 TYR 402 HD2 -0.33 0.02 -0.08 -0.04 7.15 6.72 3m4pB1 TYR 402 HE2 -0.04 -0.01 -0.08 -0.04 6.85 6.68 3m4pB1 TYR 403 H 0.05 0.36 -0.21 -0.55 8.29 7.93 3m4pB1 TYR 403 HA 0.02 0.05 0.39 -0.75 4.56 4.26 3m4pB1 TYR 403 HB2 0.12 0.00 0.04 -0.04 3.06 3.18 3m4pB1 TYR 403 HB3 0.05 0.15 0.16 -0.04 2.98 3.30 3m4pB1 TYR 403 HD2 0.18 0.14 -0.05 -0.04 7.15 7.38 3m4pB1 TYR 403 HE2 0.25 0.03 -0.01 -0.04 6.85 7.08 3m4pB1 TRP 404 H -0.97 0.14 -0.27 -0.55 7.97 6.31 3m4pB1 TRP 404 HA 0.09 0.11 0.33 -0.75 4.62 4.40 3m4pB1 TRP 404 HB2 -0.00 0.08 0.02 -0.04 3.23 3.29 3m4pB1 TRP 404 HB3 -0.23 0.02 0.03 -0.04 3.23 3.01 3m4pB1 TRP 404 HD1 -1.59 -0.01 -0.03 -0.04 7.22 5.55 3m4pB1 TRP 404 HE1 -0.10 0.18 0.07 -0.04 10.20 10.31 3m4pB1 TRP 404 HE3 0.10 0.07 -0.37 -0.04 7.59 7.35 3m4pB1 TRP 404 HZ2 -0.10 -0.01 -0.03 -0.04 7.44 7.26 3m4pB1 TRP 404 HZ3 -0.02 0.18 -0.47 -0.04 7.13 6.78 3m4pB1 TRP 404 HH2 -0.80 -0.14 -0.19 -0.04 7.19 6.02 3m4pB1 TYR 405 H -0.69 0.23 -0.47 -0.55 8.29 6.80 3m4pB1 TYR 405 HA -0.11 0.18 0.70 -0.75 4.56 4.57 3m4pB1 TYR 405 HB2 -1.40 -0.05 0.01 -0.04 3.06 1.58 3m4pB1 TYR 405 HB3 -0.54 0.09 0.15 -0.04 2.98 2.64 3m4pB1 TYR 405 HD2 -0.06 0.08 -0.06 -0.04 7.15 7.07 3m4pB1 TYR 405 HE2 -0.06 -0.01 -0.07 -0.04 6.85 6.67 3m4pB1 THR 406 H 0.00 0.72 0.14 -0.55 8.28 8.59 3m4pB1 THR 406 HA 0.01 0.02 0.32 -0.75 4.39 3.99 3m4pB1 THR 406 HB 0.11 0.06 0.07 -0.04 4.32 4.52 3m4pB1 THR 406 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.05 3m4pB1 GLN 407 H 0.12 0.52 -0.26 -0.55 8.47 8.30 3m4pB1 GLN 407 HA 0.10 -0.04 0.39 -0.75 4.36 4.06 3m4pB1 GLN 407 HB2 0.26 0.11 0.04 -0.04 2.15 2.52 3m4pB1 GLN 407 HB3 0.36 -0.02 0.05 -0.04 2.02 2.37 3m4pB1 GLN 407 HG2 0.17 -0.06 0.02 -0.04 2.40 2.49 3m4pB1 GLN 407 HG3 0.22 -0.00 0.05 -0.04 2.39 2.62 3m4pB1 GLN 407 HE21 0.25 -0.02 -0.05 -0.04 6.97 7.11 3m4pB1 GLN 407 HE22 0.23 -0.03 -0.01 -0.04 7.69 7.83 3m4pB1 GLN 408 H 0.03 0.40 -0.53 -0.55 8.47 7.83 3m4pB1 GLN 408 HA 0.09 0.13 0.47 -0.75 4.36 4.30 3m4pB1 GLN 408 HB2 -0.13 0.04 0.01 -0.04 2.15 2.03 3m4pB1 GLN 408 HB3 -0.07 -0.01 0.03 -0.04 2.02 1.93 3m4pB1 GLN 408 HG2 0.03 0.06 0.09 -0.04 2.40 2.54 3m4pB1 GLN 408 HG3 -0.04 -0.07 -0.04 -0.04 2.39 2.21 3m4pB1 GLN 408 HE21 0.17 0.01 0.11 -0.04 6.97 7.22 3m4pB1 GLN 408 HE22 0.25 0.44 0.20 -0.04 7.69 8.54 3m4pB1 ARG 409 H 0.04 0.37 -0.29 -0.55 8.46 8.03 3m4pB1 ARG 409 HA 0.12 0.14 0.48 -0.75 4.34 4.33 3m4pB1 ARG 409 HB2 0.15 0.20 0.03 -0.04 1.90 2.24 3m4pB1 ARG 409 HB3 0.13 -0.22 -0.22 -0.04 1.80 1.44 3m4pB1 ARG 409 HG2 0.01 -0.08 -0.50 -0.04 1.67 1.05 3m4pB1 ARG 409 HG3 0.12 0.07 -0.24 -0.04 1.67 1.58 3m4pB1 ARG 409 HD2 -0.06 -0.08 -0.14 -0.04 3.22 2.90 3m4pB1 ARG 409 HD3 -0.10 0.00 -0.04 -0.04 3.22 3.04 3m4pB1 LYS 410 H 0.02 0.13 -0.31 -0.55 8.42 7.70 3m4pB1 LYS 410 HA -0.30 -0.01 0.50 -0.75 4.32 3.76 3m4pB1 LYS 410 HB2 -0.33 -0.05 0.08 -0.04 1.87 1.53 3m4pB1 LYS 410 HB3 -0.80 0.14 0.13 -0.04 1.79 1.22 3m4pB1 LYS 410 HG2 -0.96 0.02 -0.09 -0.04 1.46 0.39 3m4pB1 LYS 410 HG3 -0.69 -0.06 0.05 -0.04 1.46 0.72 3m4pB1 LYS 410 HD2 -0.40 -0.04 -0.02 -0.04 1.69 1.19 3m4pB1 LYS 410 HD3 -0.58 0.03 -0.01 -0.04 1.68 1.08 3m4pB1 LYS 410 HE2 -0.19 0.02 -0.02 -0.04 2.99 2.75 3m4pB1 LYS 410 HE3 -0.29 -0.03 -0.01 -0.04 2.99 2.62 3m4pB1 TYR 411 H -0.04 0.56 -0.15 -0.55 8.29 8.11 3m4pB1 TYR 411 HA 0.02 0.09 0.83 -0.75 4.56 4.75 3m4pB1 TYR 411 HB2 0.04 0.08 0.18 -0.04 3.06 3.32 3m4pB1 TYR 411 HB3 0.03 -0.01 0.04 -0.04 2.98 3.00 3m4pB1 TYR 411 HD2 0.04 0.07 -0.02 -0.04 7.15 7.20 3m4pB1 TYR 411 HE2 0.03 -0.03 -0.03 -0.04 6.85 6.79 3m4pB1 GLY 412 H 0.11 0.15 0.04 -0.55 8.43 8.18 3m4pB1 GLY 412 HA2 0.12 -0.03 0.32 -0.51 4.01 3.91 3m4pB1 GLY 412 HA3 0.11 0.06 0.40 -0.51 4.01 4.07 3m4pB1 SER 413 H 0.15 0.02 -0.02 -0.55 8.46 8.06 3m4pB1 SER 413 HA 0.10 0.18 0.49 -0.75 4.49 4.51 3m4pB1 SER 413 HB2 0.18 0.07 0.22 -0.04 3.95 4.38 3m4pB1 SER 413 HB3 0.41 -0.14 0.16 -0.04 3.93 4.32 3m4pB1 CYS 414 H -0.08 0.19 0.23 -0.55 8.50 8.29 3m4pB1 CYS 414 HA -0.41 0.18 0.88 -0.75 4.58 4.48 3m4pB1 CYS 414 HB2 -1.29 -0.03 0.15 -0.04 2.97 1.76 3m4pB1 CYS 414 HB3 -0.71 0.10 0.02 -0.04 2.97 2.34 3m4pB1 PRO 415 HA -1.13 0.08 0.76 -0.51 4.44 3.65 3m4pB1 PRO 415 HB2 -0.45 0.11 0.12 -0.04 2.28 2.02 3m4pB1 PRO 415 HB3 -1.30 -0.01 0.17 -0.04 2.02 0.84 3m4pB1 PRO 415 HG2 -0.33 -0.05 0.23 -0.04 2.03 1.84 3m4pB1 PRO 415 HG3 -0.49 0.04 0.13 -0.04 2.03 1.66 3m4pB1 PRO 415 HD2 -0.53 0.09 0.31 -0.04 3.68 3.51 3m4pB1 PRO 415 HD3 -1.41 0.16 0.19 -0.04 3.65 2.55 3m4pB1 HIS 416 H -0.40 0.28 0.32 -0.55 8.41 8.07 3m4pB1 HIS 416 HA -0.15 0.15 0.86 -0.75 4.63 4.74 3m4pB1 HIS 416 HB2 -0.11 0.10 -0.01 -0.04 3.26 3.21 3m4pB1 HIS 416 HB3 -0.23 -0.03 -0.23 -0.04 3.20 2.66 3m4pB1 HIS 416 HD2 -0.04 -0.05 -0.22 -0.04 6.97 6.62 3m4pB1 HIS 416 HE1 0.00 0.04 -0.05 -0.04 7.75 7.70 3m4pB1 GLY 417 H 0.07 0.65 0.37 -0.55 8.43 8.97 3m4pB1 GLY 417 HA2 0.00 0.09 0.80 -0.51 4.01 4.40 3m4pB1 GLY 417 HA3 0.05 -0.04 0.39 -0.51 4.01 3.91 3m4pB1 GLY 418 H 0.11 0.59 0.43 -0.55 8.43 9.01 3m4pB1 GLY 418 HA2 0.18 0.07 0.61 -0.51 4.01 4.37 3m4pB1 GLY 418 HA3 0.04 0.12 0.60 -0.51 4.01 4.26 3m4pB1 TYR 419 H -0.28 0.61 0.47 -0.55 8.29 8.54 3m4pB1 TYR 419 HA 0.09 0.13 1.04 -0.75 4.56 5.07 3m4pB1 TYR 419 HB2 0.11 0.00 -0.06 -0.04 3.06 3.07 3m4pB1 TYR 419 HB3 0.10 -0.02 -0.29 -0.04 2.98 2.73 3m4pB1 TYR 419 HD2 0.13 -0.03 -0.29 -0.04 7.15 6.92 3m4pB1 TYR 419 HE2 0.26 0.03 -0.17 -0.04 6.85 6.93 3m4pB1 GLY 420 H 0.27 0.53 0.39 -0.55 8.43 9.07 3m4pB1 GLY 420 HA2 0.10 0.33 1.13 -0.51 4.01 5.06 3m4pB1 GLY 420 HA3 0.28 -0.05 0.42 -0.51 4.01 4.15 3m4pB1 LEU 421 H 0.24 0.87 0.47 -0.55 8.37 9.41 3m4pB1 LEU 421 HA 0.13 0.28 1.09 -0.75 4.35 5.09 3m4pB1 LEU 421 HB2 0.17 -0.04 -0.08 -0.04 1.64 1.65 3m4pB1 LEU 421 HB3 0.06 -0.02 0.11 -0.04 1.64 1.75 3m4pB1 LEU 421 HG 0.03 0.20 0.02 -0.04 1.64 1.86 3m4pB1 LEU 421 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 3m4pB1 LEU 421 HD23 -0.14 -0.05 -0.48 -0.04 0.89 0.18 3m4pB1 GLY 422 H 0.04 0.49 0.22 -0.55 8.43 8.64 3m4pB1 GLY 422 HA2 0.12 0.15 0.83 -0.51 4.01 4.61 3m4pB1 GLY 422 HA3 -0.01 0.03 0.41 -0.51 4.01 3.94 3m4pB1 VAL 423 H 0.09 0.53 0.29 -0.55 8.24 8.60 3m4pB1 VAL 423 HA 0.03 0.08 0.25 -0.75 4.13 3.74 3m4pB1 VAL 423 HB 0.07 -0.04 0.13 -0.04 2.12 2.23 3m4pB1 VAL 423 HG13 0.10 0.01 -0.08 -0.04 0.97 0.97 3m4pB1 VAL 423 HG23 -0.04 0.05 -0.03 -0.04 0.95 0.88 3m4pB1 GLU 424 H 0.09 0.10 -0.02 -0.55 8.60 8.23 3m4pB1 GLU 424 HA 0.08 0.14 0.44 -0.75 4.29 4.20 3m4pB1 GLU 424 HB2 0.06 0.06 -0.05 -0.04 2.09 2.12 3m4pB1 GLU 424 HB3 0.07 0.10 0.06 -0.04 1.99 2.18 3m4pB1 GLU 424 HG2 0.08 -0.07 0.07 -0.04 2.34 2.38 3m4pB1 GLU 424 HG3 0.08 0.06 0.01 -0.04 2.34 2.46 3m4pB1 ARG 425 H 0.03 0.07 -0.25 -0.55 8.46 7.76 3m4pB1 ARG 425 HA 0.04 0.04 0.44 -0.75 4.34 4.10 3m4pB1 ARG 425 HB2 -0.01 0.03 0.15 -0.04 1.90 2.03 3m4pB1 ARG 425 HB3 -0.01 0.07 -0.06 -0.04 1.80 1.76 3m4pB1 ARG 425 HG2 -0.05 -0.03 0.04 -0.04 1.67 1.59 3m4pB1 ARG 425 HG3 -0.09 -0.09 0.05 -0.04 1.67 1.51 3m4pB1 ARG 425 HD2 -0.09 0.11 0.06 -0.04 3.22 3.26 3m4pB1 ARG 425 HD3 -0.09 0.07 -0.01 -0.04 3.22 3.15 3m4pB1 LEU 426 H 0.09 0.44 -0.18 -0.55 8.37 8.18 3m4pB1 LEU 426 HA 0.16 0.06 0.51 -0.75 4.35 4.33 3m4pB1 LEU 426 HB2 0.12 0.00 0.06 -0.04 1.64 1.78 3m4pB1 LEU 426 HB3 0.21 0.09 0.10 -0.04 1.64 2.00 3m4pB1 LEU 426 HG 0.29 -0.03 0.03 -0.04 1.64 1.89 3m4pB1 LEU 426 HD13 0.11 -0.01 -0.04 -0.04 0.93 0.95 3m4pB1 LEU 426 HD23 0.39 0.00 -0.15 -0.04 0.89 1.09 3m4pB1 VAL 427 H 0.15 0.47 -0.07 -0.55 8.24 8.24 3m4pB1 VAL 427 HA 0.15 0.03 0.40 -0.75 4.13 3.95 3m4pB1 VAL 427 HB 0.09 0.06 0.18 -0.04 2.12 2.41 3m4pB1 VAL 427 HG13 0.05 0.00 -0.10 -0.04 0.97 0.88 3m4pB1 VAL 427 HG23 0.13 0.08 0.05 -0.04 0.95 1.18 3m4pB1 MET 428 H 0.10 0.63 -0.09 -0.55 8.47 8.56 3m4pB1 MET 428 HA 0.05 -0.05 0.22 -0.75 4.52 3.98 3m4pB1 MET 428 HB2 0.06 -0.02 -0.00 -0.04 2.15 2.14 3m4pB1 MET 428 HB3 0.08 0.11 0.05 -0.04 2.03 2.23 3m4pB1 MET 428 HG2 0.05 0.17 -0.40 -0.04 2.63 2.40 3m4pB1 MET 428 HG3 0.03 -0.13 -0.36 -0.04 2.56 2.06 3m4pB1 MET 428 HE3 -0.03 -0.04 -0.53 -0.04 2.10 1.46 3m4pB1 TRP 429 H 0.28 0.40 -0.39 -0.55 7.97 7.71 3m4pB1 TRP 429 HA -0.02 0.04 0.49 -0.75 4.62 4.38 3m4pB1 TRP 429 HB2 -0.02 -0.06 0.08 -0.04 3.23 3.19 3m4pB1 TRP 429 HB3 -0.00 0.12 0.18 -0.04 3.23 3.49 3m4pB1 TRP 429 HD1 -0.04 -0.01 -0.01 -0.04 7.22 7.12 3m4pB1 TRP 429 HE1 -0.06 0.07 -0.02 -0.04 10.20 10.15 3m4pB1 TRP 429 HE3 -0.01 0.07 0.02 -0.04 7.59 7.62 3m4pB1 TRP 429 HZ2 -0.08 0.16 0.03 -0.04 7.44 7.52 3m4pB1 TRP 429 HZ3 -0.04 -0.05 -0.02 -0.04 7.13 6.98 3m4pB1 TRP 429 HH2 -0.07 -0.01 0.02 -0.04 7.19 7.09 3m4pB1 LEU 430 H 0.26 0.56 -0.01 -0.55 8.37 8.64 3m4pB1 LEU 430 HA -0.89 0.01 0.22 -0.75 4.35 2.94 3m4pB1 LEU 430 HB2 0.28 -0.00 0.11 -0.04 1.64 1.99 3m4pB1 LEU 430 HB3 0.06 0.02 0.13 -0.04 1.64 1.81 3m4pB1 LEU 430 HG -0.08 0.02 -0.17 -0.04 1.64 1.37 3m4pB1 LEU 430 HD13 -0.12 -0.01 -0.01 -0.04 0.93 0.75 3m4pB1 LEU 430 HD23 0.07 -0.03 -0.05 -0.04 0.89 0.85 3m4pB1 LEU 431 H -0.05 0.65 -0.14 -0.55 8.37 8.28 3m4pB1 LEU 431 HA -0.11 0.13 0.59 -0.75 4.35 4.22 3m4pB1 LEU 431 HB2 -0.03 -0.03 -0.08 -0.04 1.64 1.46 3m4pB1 LEU 431 HB3 -0.05 -0.03 0.06 -0.04 1.64 1.58 3m4pB1 LEU 431 HG -0.01 0.05 -0.03 -0.04 1.64 1.61 3m4pB1 LEU 431 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.78 3m4pB1 LEU 431 HD23 -0.05 0.00 -0.16 -0.04 0.89 0.64 3m4pB1 GLY 432 H -0.18 0.42 -0.55 -0.55 8.43 7.57 3m4pB1 GLY 432 HA2 -0.12 0.07 0.30 -0.51 4.01 3.75 3m4pB1 GLY 432 HA3 -0.09 -0.04 0.25 -0.51 4.01 3.62 3m4pB1 GLU 433 H -0.01 0.22 -0.20 -0.55 8.60 8.06 3m4pB1 GLU 433 HA 0.02 0.11 0.64 -0.75 4.29 4.31 3m4pB1 GLU 433 HB2 0.03 0.06 -0.07 -0.04 2.09 2.07 3m4pB1 GLU 433 HB3 0.03 -0.09 -0.14 -0.04 1.99 1.74 3m4pB1 GLU 433 HG2 0.08 -0.02 -0.15 -0.04 2.34 2.20 3m4pB1 GLU 433 HG3 0.07 -0.27 0.09 -0.04 2.34 2.19 3m4pB1 ASP 434 H -0.05 0.05 0.13 -0.55 8.40 7.98 3m4pB1 ASP 434 HA -0.15 0.29 0.72 -0.75 4.63 4.74 3m4pB1 ASP 434 HB2 -0.38 -0.03 0.08 -0.04 2.71 2.33 3m4pB1 ASP 434 HB3 -0.15 0.11 -0.04 -0.04 2.70 2.58 3m4pB1 HIS 435 H -0.01 0.17 0.02 -0.55 8.41 8.04 3m4pB1 HIS 435 HA -0.01 0.18 0.70 -0.75 4.63 4.74 3m4pB1 HIS 435 HB2 0.01 -0.04 0.05 -0.04 3.26 3.23 3m4pB1 HIS 435 HB3 -0.02 -0.07 0.05 -0.04 3.20 3.11 3m4pB1 HIS 435 HD2 0.00 0.00 -0.08 -0.04 6.97 6.85 3m4pB1 HIS 435 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 3m4pB1 ILE 436 H 0.05 0.19 0.07 -0.55 8.25 8.01 3m4pB1 ILE 436 HA 0.04 0.15 0.16 -0.75 4.18 3.78 3m4pB1 ILE 436 HB -0.01 0.07 0.07 -0.04 1.89 1.99 3m4pB1 ILE 436 HG12 0.04 -0.03 -0.10 -0.04 1.49 1.37 3m4pB1 ILE 436 HG13 0.03 0.07 -0.14 -0.04 1.21 1.13 3m4pB1 ILE 436 HG23 -0.00 -0.00 -0.17 -0.04 0.93 0.72 3m4pB1 ILE 436 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.73 3m4pB1 ARG 437 H 0.06 0.03 -0.34 -0.55 8.46 7.66 3m4pB1 ARG 437 HA 0.12 0.07 0.36 -0.75 4.34 4.13 3m4pB1 ARG 437 HB2 0.19 0.10 -0.01 -0.04 1.90 2.14 3m4pB1 ARG 437 HB3 0.04 -0.05 0.00 -0.04 1.80 1.76 3m4pB1 ARG 437 HG2 0.06 -0.14 -0.09 -0.04 1.67 1.46 3m4pB1 ARG 437 HG3 0.08 0.12 -0.26 -0.04 1.67 1.56 3m4pB1 ARG 437 HD2 0.07 0.07 -0.09 -0.04 3.22 3.23 3m4pB1 ARG 437 HD3 -0.04 -0.02 -0.06 -0.04 3.22 3.05 3m4pB1 LYS 438 H 0.10 0.29 -0.29 -0.55 8.42 7.96 3m4pB1 LYS 438 HA 0.08 0.13 0.41 -0.75 4.32 4.18 3m4pB1 LYS 438 HB2 0.10 0.09 0.07 -0.04 1.87 2.10 3m4pB1 LYS 438 HB3 0.11 0.03 0.08 -0.04 1.79 1.98 3m4pB1 LYS 438 HG2 0.10 0.05 0.02 -0.04 1.46 1.59 3m4pB1 LYS 438 HG3 0.13 -0.11 0.00 -0.04 1.46 1.44 3m4pB1 LYS 438 HD2 0.14 -0.18 0.07 -0.04 1.69 1.69 3m4pB1 LYS 438 HD3 0.11 0.07 0.04 -0.04 1.68 1.85 3m4pB1 LYS 438 HE2 0.23 -0.04 -0.02 -0.04 2.99 3.12 3m4pB1 LYS 438 HE3 0.16 0.02 0.01 -0.04 2.99 3.13 3m4pB1 VAL 439 H 0.06 0.28 -0.63 -0.55 8.24 7.41 3m4pB1 VAL 439 HA 0.02 0.18 0.71 -0.75 4.13 4.29 3m4pB1 VAL 439 HB 0.05 0.11 0.04 -0.04 2.12 2.28 3m4pB1 VAL 439 HG13 0.05 -0.01 0.07 -0.04 0.97 1.03 3m4pB1 VAL 439 HG23 0.04 -0.02 -0.19 -0.04 0.95 0.74 3m4pB1 CYS 440 H 0.05 0.35 -0.17 -0.55 8.50 8.18 3m4pB1 CYS 440 HA 0.02 0.11 0.82 -0.75 4.58 4.76 3m4pB1 CYS 440 HB2 0.07 0.13 -0.05 -0.04 2.97 3.07 3m4pB1 CYS 440 HB3 0.05 -0.12 -0.02 -0.04 2.97 2.84 3m4pB1 LEU 441 H -0.05 0.03 0.05 -0.55 8.37 7.85 3m4pB1 LEU 441 HA -0.24 0.17 0.61 -0.75 4.35 4.14 3m4pB1 LEU 441 HB2 -0.17 0.02 0.06 -0.04 1.64 1.51 3m4pB1 LEU 441 HB3 -0.18 -0.12 0.14 -0.04 1.64 1.45 3m4pB1 LEU 441 HG -1.45 0.05 -0.28 -0.04 1.64 -0.08 3m4pB1 LEU 441 HD13 -0.36 0.01 -0.01 -0.04 0.93 0.53 3m4pB1 LEU 441 HD23 -0.13 -0.01 -0.03 -0.04 0.89 0.69 3m4pB1 TYR 442 H -0.04 0.05 -0.04 -0.55 8.29 7.70 3m4pB1 TYR 442 HA 0.03 0.26 0.66 -0.75 4.56 4.75 3m4pB1 TYR 442 HB2 0.01 -0.07 0.10 -0.04 3.06 3.05 3m4pB1 TYR 442 HB3 0.00 0.16 -0.05 -0.04 2.98 3.05 3m4pB1 TYR 442 HD2 0.02 0.06 0.02 -0.04 7.15 7.21 3m4pB1 TYR 442 HE2 0.04 -0.07 -0.17 -0.04 6.85 6.61 3m4pB1 PRO 443 HA 0.10 -0.01 0.30 -0.51 4.44 4.32 3m4pB1 PRO 443 HB2 0.30 -0.01 -0.11 -0.04 2.28 2.42 3m4pB1 PRO 443 HB3 0.17 -0.02 0.04 -0.04 2.02 2.16 3m4pB1 PRO 443 HG2 0.18 0.03 -0.06 -0.04 2.03 2.14 3m4pB1 PRO 443 HG3 0.20 0.06 0.01 -0.04 2.03 2.26 3m4pB1 PRO 443 HD2 0.16 0.19 0.04 -0.04 3.68 4.02 3m4pB1 PRO 443 HD3 0.11 0.22 -0.30 -0.04 3.65 3.64 3m4pB1 ARG 444 H 0.11 0.12 0.25 -0.55 8.46 8.39 3m4pB1 ARG 444 HA -0.11 0.49 0.98 -0.75 4.34 4.94 3m4pB1 ARG 444 HB2 0.09 -0.24 0.23 -0.04 1.90 1.94 3m4pB1 ARG 444 HB3 0.02 0.02 0.07 -0.04 1.80 1.88 3m4pB1 ARG 444 HG2 0.04 0.05 -0.10 -0.04 1.67 1.61 3m4pB1 ARG 444 HG3 0.04 -0.06 -0.00 -0.04 1.67 1.61 3m4pB1 ARG 444 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.10 3m4pB1 ARG 444 HD3 -0.05 0.01 0.12 -0.04 3.22 3.26 3m4pB1 TYR 445 H -0.32 0.63 0.28 -0.55 8.29 8.33 3m4pB1 TYR 445 HA 0.13 0.02 0.25 -0.75 4.56 4.20 3m4pB1 TYR 445 HB2 0.08 -0.04 0.21 -0.04 3.06 3.26 3m4pB1 TYR 445 HB3 0.09 0.04 0.32 -0.04 2.98 3.39 3m4pB1 TYR 445 HD2 0.06 0.09 -0.30 -0.04 7.15 6.95 3m4pB1 TYR 445 HE2 0.04 0.01 -0.13 -0.04 6.85 6.73 3m4pB1 LEU 446 H 0.28 0.18 0.12 -0.55 8.37 8.40 3m4pB1 LEU 446 HA 0.13 -0.01 0.41 -0.75 4.35 4.13 3m4pB1 LEU 446 HB2 0.14 0.03 0.17 -0.04 1.64 1.94 3m4pB1 LEU 446 HB3 0.18 0.01 0.16 -0.04 1.64 1.95 3m4pB1 LEU 446 HG 0.10 0.02 -0.16 -0.04 1.64 1.56 3m4pB1 LEU 446 HD13 0.08 -0.01 0.04 -0.04 0.93 0.99 3m4pB1 LEU 446 HD23 0.07 -0.01 0.04 -0.04 0.89 0.94 3m4pB1 GLU 447 H 0.06 0.10 0.19 -0.55 8.60 8.41 3m4pB1 GLU 447 HA 0.02 -0.01 0.34 -0.75 4.29 3.88 3m4pB1 GLU 447 HB2 0.07 0.17 -0.05 -0.04 2.09 2.24 3m4pB1 GLU 447 HB3 0.03 -0.02 0.19 -0.04 1.99 2.15 3m4pB1 GLU 447 HG2 0.04 0.00 0.02 -0.04 2.34 2.37 3m4pB1 GLU 447 HG3 0.07 -0.07 -0.26 -0.04 2.34 2.04 3m4pB1 ARG 448 H -0.11 0.62 -0.32 -0.55 8.46 8.10 3m4pB1 ARG 448 HA -0.13 0.08 0.84 -0.75 4.34 4.37 3m4pB1 ARG 448 HB2 -0.37 0.01 -0.10 -0.04 1.90 1.40 3m4pB1 ARG 448 HB3 -1.15 -0.12 0.02 -0.04 1.80 0.51 3m4pB1 ARG 448 HG2 -0.55 -0.09 -0.08 -0.04 1.67 0.90 3m4pB1 ARG 448 HG3 -0.41 0.22 -0.09 -0.04 1.67 1.34 3m4pB1 ARG 448 HD2 -0.07 0.18 -0.03 -0.04 3.22 3.27 3m4pB1 ARG 448 HD3 -0.12 -0.15 0.04 -0.04 3.22 2.95 3m4pB1 CYS 449 H -0.08 0.09 0.04 -0.55 8.50 8.01 3m4pB1 CYS 449 HA -0.08 0.25 0.86 -0.75 4.58 4.85 3m4pB1 CYS 449 HB2 -0.05 -0.07 -0.12 -0.04 2.97 2.69 3m4pB1 CYS 449 HB3 -0.05 -0.01 -0.01 -0.04 2.97 2.86 3m4pB1 GLU 450 H -0.07 0.09 0.12 -0.55 8.60 8.20 3m4pB1 GLU 450 HA -0.09 0.08 0.79 -0.75 4.29 4.32 3m4pB1 GLU 450 HB2 -0.05 -0.03 0.07 -0.04 2.09 2.04 3m4pB1 GLU 450 HB3 -0.08 0.03 0.10 -0.04 1.99 2.00 3m4pB1 GLU 450 HG2 -0.07 0.04 0.02 -0.04 2.34 2.30 3m4pB1 GLU 450 HG3 -0.05 -0.09 -0.25 -0.04 2.34 1.90 3m4pB1 PRO 451 HA -0.19 0.07 0.21 -0.51 4.44 4.01 3m4pB1 PRO 451 HB2 -1.09 0.03 0.06 -0.04 2.28 1.25 3m4pB1 PRO 451 HB3 -0.51 0.01 0.09 -0.04 2.02 1.57 3m4pB1 PRO 451 HG2 -0.49 -0.07 0.12 -0.04 2.03 1.55 3m4pB1 PRO 451 HG3 -0.20 0.15 0.17 -0.04 2.03 2.11 3m4pB1 PRO 451 HD2 -0.06 0.10 0.43 -0.04 3.68 4.11 3m4pB1 PRO 451 HD3 -0.04 0.27 0.03 -0.04 3.65 3.86