============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. PHE 24 1.000 -42.845 36.343 7.492 -99.200 -91.000 TYR 30 0.840 -39.598 29.581 13.676 -99.200 -91.000 PHE 47 1.000 -48.001 37.884 10.945 -99.200 -91.000 TYR 49 0.840 -49.085 24.887 4.982 -99.200 -91.000 TRP 54 1.040 -50.761 33.812 8.188 -99.200 -91.000 TRP6 54 1.020 -50.951 36.013 7.333 -99.200 -91.000 HIS 59 0.900 -53.516 33.907 3.297 -99.200 -91.000 PHE 77 1.000 -50.398 43.652 2.467 -99.200 -91.000 TRP 83 1.040 -54.546 39.550 10.442 -99.200 -91.000 TRP6 83 1.020 -55.499 39.537 12.598 -99.200 -91.000 PHE 93 1.000 -40.464 41.436 15.498 -99.200 -91.000 PHE 104 1.000 -54.669 47.890 0.391 -99.200 -91.000 TYR 106 0.840 -58.519 34.334 -1.508 -99.200 -91.000 TRP 111 1.040 -56.786 43.558 -2.556 -99.200 -91.000 TRP6 111 1.020 -55.167 44.922 -3.632 -99.200 -91.000 HIS 116 0.900 -55.730 41.733 -7.531 -99.200 -91.000 PHE 119 1.000 -44.393 46.137 -4.403 -99.200 -91.000 PHE 134 1.000 -48.208 48.654 -8.267 -99.200 -91.000 TYR 140 0.840 -57.780 50.266 -5.534 -99.200 -91.000 PHE 150 1.000 -51.155 50.953 8.744 -99.200 -91.000 PHE 160 1.000 -48.315 52.312 -13.817 -99.200 -91.000 TYR 162 0.840 -56.419 40.924 -14.247 -99.200 -91.000 TRP 166 1.040 -50.561 47.771 -16.246 -99.200 -91.000 TRP6 166 1.020 -48.248 48.186 -16.476 -99.200 -91.000 HIS 171 0.900 -48.222 43.508 -18.889 -99.200 -91.000 PHE 174 1.000 -39.027 46.778 -11.115 -99.200 -91.000 PHE 189 1.000 -39.105 47.668 -16.613 -99.200 -91.000 TYR 195 0.840 -47.201 52.886 -20.312 -99.200 -91.000 PHE 205 1.000 -48.121 56.708 -7.049 -99.200 -91.000 PHE 215 1.000 -34.517 48.049 -21.130 -99.200 -91.000 TRP 222 1.040 -36.483 43.453 -23.252 -99.200 -91.000 TRP6 222 1.020 -34.578 43.039 -21.901 -99.200 -91.000 HIS 227 0.900 -35.750 37.652 -22.888 -99.200 -91.000 PHE 245 1.000 -29.372 41.067 -15.290 -99.200 -91.000 TYR 251 0.840 -29.735 44.695 -24.932 -99.200 -91.000 PHE 261 1.000 -35.924 56.347 -16.853 -99.200 -91.000 PHE 271 1.000 -23.228 39.000 -15.366 -99.200 -91.000 TRP 277 1.040 -25.542 34.346 -17.413 -99.200 -91.000 TRP6 277 1.020 -25.175 34.165 -15.084 -99.200 -91.000 HIS 282 0.900 -27.842 30.010 -14.984 -99.200 -91.000 PHE 300 1.000 -26.024 34.519 -6.225 -99.200 -91.000 TYR 306 0.840 -19.395 33.230 -13.573 -99.200 -91.000 PHE 316 1.000 -22.435 47.647 -15.460 -99.200 -91.000 PHE 326 1.000 -22.985 31.352 -1.668 -99.200 -91.000 TYR 328 0.840 -28.531 23.543 -12.089 -99.200 -91.000 TRP 332 1.040 -25.849 26.739 -3.773 -99.200 -91.000 TRP6 332 1.020 -26.722 27.732 -1.840 -99.200 -91.000 HIS 337 0.900 -31.071 24.581 -2.670 -99.200 -91.000 PHE 340 1.000 -33.149 36.635 -0.318 -99.200 -91.000 PHE 355 1.000 -32.222 32.355 4.034 -99.200 -91.000 TRP 361 1.040 -23.794 26.704 2.753 -99.200 -91.000 TRP6 361 1.020 -21.773 25.800 3.611 -99.200 -91.000 PHE 371 1.000 -18.517 39.177 -3.036 -99.200 -91.000 TRP 387 1.040 -37.367 26.409 7.375 -99.200 -91.000 TRP6 387 1.020 -38.191 28.550 7.892 -99.200 -91.000 TYR 395 0.840 -39.450 38.533 2.636 -99.200 -91.000 TYR 400 0.840 -34.067 45.274 16.311 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c4dA1 SER 1 HA 0.01 -0.07 0.29 -0.75 4.49 3.96 2c4dA1 SER 1 HB2 0.01 0.10 0.16 -0.04 3.95 4.17 2c4dA1 SER 1 HB3 0.02 -0.04 0.09 -0.04 3.93 3.96 2c4dA1 VAL 2 H 0.01 0.13 0.12 -0.55 8.24 7.95 2c4dA1 VAL 2 HA 0.01 0.05 0.57 -0.75 4.13 4.01 2c4dA1 VAL 2 HB 0.01 0.03 0.16 -0.04 2.12 2.28 2c4dA1 VAL 2 HG13 0.01 0.01 0.05 -0.04 0.97 1.00 2c4dA1 VAL 2 HG23 0.01 -0.00 0.04 -0.04 0.95 0.96 2c4dA1 VAL 3 H 0.01 0.03 -0.29 -0.55 8.24 7.44 2c4dA1 VAL 3 HA 0.01 0.07 0.52 -0.75 4.13 3.97 2c4dA1 VAL 3 HB 0.01 -0.01 0.05 -0.04 2.12 2.14 2c4dA1 VAL 3 HG13 -0.00 -0.01 -0.18 -0.04 0.97 0.73 2c4dA1 VAL 3 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.89 2c4dA1 VAL 4 H 0.02 0.21 0.27 -0.55 8.24 8.19 2c4dA1 VAL 4 HA 0.03 0.27 1.04 -0.75 4.13 4.72 2c4dA1 VAL 4 HB 0.05 -0.03 0.19 -0.04 2.12 2.29 2c4dA1 VAL 4 HG13 0.11 0.04 -0.05 -0.04 0.97 1.03 2c4dA1 VAL 4 HG23 0.03 0.04 -0.17 -0.04 0.95 0.81 2c4dA1 ILE 5 H -0.00 0.66 0.37 -0.55 8.25 8.73 2c4dA1 ILE 5 HA -0.15 0.30 1.07 -0.75 4.18 4.64 2c4dA1 ILE 5 HB -0.30 -0.13 0.13 -0.04 1.89 1.55 2c4dA1 ILE 5 HG12 -0.16 0.16 -0.00 -0.04 1.49 1.46 2c4dA1 ILE 5 HG13 -0.09 -0.13 -0.39 -0.04 1.21 0.57 2c4dA1 ILE 5 HG23 -1.07 0.02 -0.02 -0.04 0.93 -0.19 2c4dA1 ILE 5 HD13 -0.08 -0.02 -0.02 -0.04 0.88 0.72 2c4dA1 SER 6 H -0.18 0.56 0.14 -0.55 8.46 8.43 2c4dA1 SER 6 HA -0.29 0.20 1.00 -0.75 4.49 4.64 2c4dA1 SER 6 HB2 -0.13 0.01 0.11 -0.04 3.95 3.91 2c4dA1 SER 6 HB3 0.21 0.06 -0.21 -0.04 3.93 3.96 2c4dA1 GLN 7 H -0.20 0.29 0.20 -0.55 8.47 8.21 2c4dA1 GLN 7 HA 0.20 0.08 0.49 -0.75 4.36 4.38 2c4dA1 GLN 7 HB2 -0.09 -0.05 0.22 -0.04 2.15 2.19 2c4dA1 GLN 7 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 2c4dA1 GLN 7 HG2 -0.01 0.02 0.09 -0.04 2.40 2.45 2c4dA1 GLN 7 HG3 -0.09 0.09 0.20 -0.04 2.39 2.55 2c4dA1 GLN 7 HE21 0.02 0.15 0.11 -0.04 6.97 7.21 2c4dA1 GLN 7 HE22 0.01 0.00 0.07 -0.04 7.69 7.73 2c4dA1 ALA 8 H 0.01 0.05 -0.12 -0.55 8.40 7.80 2c4dA1 ALA 8 HA 0.10 0.08 0.24 -0.75 4.34 4.01 2c4dA1 ALA 8 HB3 0.10 -0.00 0.07 -0.04 1.41 1.53 2c4dA1 LEU 9 H 0.09 0.05 -0.56 -0.55 8.37 7.40 2c4dA1 LEU 9 HA 0.21 0.18 0.87 -0.75 4.35 4.85 2c4dA1 LEU 9 HB2 0.12 -0.08 0.13 -0.04 1.64 1.78 2c4dA1 LEU 9 HB3 0.12 0.02 0.12 -0.04 1.64 1.86 2c4dA1 LEU 9 HG 0.18 -0.04 -0.37 -0.04 1.64 1.38 2c4dA1 LEU 9 HD13 0.16 -0.02 0.04 -0.04 0.93 1.07 2c4dA1 LEU 9 HD23 0.38 0.04 0.10 -0.04 0.89 1.36 2c4dA1 PRO 10 HA -0.14 -0.05 0.70 -0.51 4.44 4.44 2c4dA1 PRO 10 HB2 0.18 -0.07 0.11 -0.04 2.28 2.47 2c4dA1 PRO 10 HB3 0.35 0.04 0.13 -0.04 2.02 2.50 2c4dA1 PRO 10 HG2 0.17 -0.03 0.07 -0.04 2.03 2.20 2c4dA1 PRO 10 HG3 0.26 0.07 0.10 -0.04 2.03 2.41 2c4dA1 PRO 10 HD2 0.28 0.10 0.18 -0.04 3.68 4.20 2c4dA1 PRO 10 HD3 0.20 0.41 -0.18 -0.04 3.65 4.03 2c4dA1 VAL 11 H -0.00 0.15 -0.23 -0.55 8.24 7.60 2c4dA1 VAL 11 HA -0.11 0.22 1.04 -0.75 4.13 4.52 2c4dA1 VAL 11 HB -0.34 0.01 0.21 -0.04 2.12 1.96 2c4dA1 VAL 11 HG13 -0.19 0.03 -0.01 -0.04 0.97 0.76 2c4dA1 VAL 11 HG23 -0.57 0.00 -0.00 -0.04 0.95 0.34 2c4dA1 PRO 12 HA 0.01 0.07 0.56 -0.51 4.44 4.56 2c4dA1 PRO 12 HB2 -0.00 0.01 0.03 -0.04 2.28 2.27 2c4dA1 PRO 12 HB3 -0.01 0.24 0.20 -0.04 2.02 2.41 2c4dA1 PRO 12 HG2 -0.03 -0.07 0.04 -0.04 2.03 1.93 2c4dA1 PRO 12 HG3 -0.04 0.01 0.01 -0.04 2.03 1.96 2c4dA1 PRO 12 HD2 -0.06 0.06 0.27 -0.04 3.68 3.90 2c4dA1 PRO 12 HD3 -0.08 0.24 -0.03 -0.04 3.65 3.74 2c4dA1 THR 13 H 0.02 0.17 0.23 -0.55 8.28 8.15 2c4dA1 THR 13 HA -0.01 0.07 0.79 -0.75 4.39 4.49 2c4dA1 THR 13 HB 0.02 -0.04 -0.00 -0.04 4.32 4.25 2c4dA1 THR 13 HG23 -0.02 -0.00 -0.24 -0.04 1.22 0.92 2c4dA1 ARG 14 H 0.01 0.05 0.07 -0.55 8.46 8.03 2c4dA1 ARG 14 HA 0.01 0.17 0.71 -0.75 4.34 4.48 2c4dA1 ARG 14 HB2 0.01 -0.10 0.05 -0.04 1.90 1.82 2c4dA1 ARG 14 HB3 0.01 0.23 -0.07 -0.04 1.80 1.93 2c4dA1 ARG 14 HG2 0.00 -0.07 -0.08 -0.04 1.67 1.48 2c4dA1 ARG 14 HG3 0.01 0.05 -0.03 -0.04 1.67 1.65 2c4dA1 ARG 14 HD2 0.01 0.04 -0.17 -0.04 3.22 3.06 2c4dA1 ARG 14 HD3 0.00 -0.03 -0.09 -0.04 3.22 3.06 2c4dA1 ILE 15 H 0.01 0.29 0.05 -0.55 8.25 8.06 2c4dA1 ILE 15 HA 0.02 -0.06 0.62 -0.75 4.18 4.01 2c4dA1 ILE 15 HB 0.02 0.03 0.17 -0.04 1.89 2.06 2c4dA1 ILE 15 HG12 0.03 0.01 -0.42 -0.04 1.49 1.07 2c4dA1 ILE 15 HG13 0.03 -0.02 -0.01 -0.04 1.21 1.17 2c4dA1 ILE 15 HG23 0.02 0.00 -0.05 -0.04 0.93 0.86 2c4dA1 ILE 15 HD13 0.03 0.01 -0.04 -0.04 0.88 0.84 2c4dA1 PRO 16 HA 0.01 -0.12 0.28 -0.51 4.44 4.10 2c4dA1 PRO 16 HB2 0.01 0.16 -0.12 -0.04 2.28 2.29 2c4dA1 PRO 16 HB3 0.00 -0.02 -0.13 -0.04 2.02 1.84 2c4dA1 PRO 16 HG2 0.01 0.04 0.01 -0.04 2.03 2.04 2c4dA1 PRO 16 HG3 0.00 0.08 0.03 -0.04 2.03 2.10 2c4dA1 PRO 16 HD2 0.01 0.11 0.33 -0.04 3.68 4.09 2c4dA1 PRO 16 HD3 0.00 0.14 0.21 -0.04 3.65 3.96 2c4dA1 GLY 17 H 0.01 0.02 0.10 -0.55 8.43 8.02 2c4dA1 GLY 17 HA2 0.02 0.13 0.39 -0.51 4.01 4.04 2c4dA1 GLY 17 HA3 0.02 0.14 0.19 -0.51 4.01 3.85 2c4dA1 VAL 18 H 0.03 0.24 -0.02 -0.55 8.24 7.93 2c4dA1 VAL 18 HA 0.03 0.01 0.49 -0.75 4.13 3.90 2c4dA1 VAL 18 HB 0.03 0.13 -0.01 -0.04 2.12 2.23 2c4dA1 VAL 18 HG13 0.02 -0.04 -0.44 -0.04 0.97 0.47 2c4dA1 VAL 18 HG23 0.04 -0.01 0.09 -0.04 0.95 1.03 2c4dA1 ALA 19 H 0.03 0.41 0.09 -0.55 8.40 8.38 2c4dA1 ALA 19 HA 0.03 -0.07 0.13 -0.75 4.34 3.68 2c4dA1 ALA 19 HB3 0.02 -0.02 -0.11 -0.04 1.41 1.26 2c4dA1 ASP 20 H 0.03 0.57 0.44 -0.55 8.40 8.90 2c4dA1 ASP 20 HA 0.05 0.18 0.93 -0.75 4.63 5.03 2c4dA1 ASP 20 HB2 0.04 -0.00 0.09 -0.04 2.71 2.80 2c4dA1 ASP 20 HB3 0.07 0.16 0.23 -0.04 2.70 3.11 2c4dA1 LEU 21 H 0.05 0.48 0.35 -0.55 8.37 8.70 2c4dA1 LEU 21 HA 0.12 0.31 1.08 -0.75 4.35 5.10 2c4dA1 LEU 21 HB2 0.08 -0.10 0.08 -0.04 1.64 1.67 2c4dA1 LEU 21 HB3 0.30 0.05 -0.02 -0.04 1.64 1.93 2c4dA1 LEU 21 HG 0.03 -0.02 -0.22 -0.04 1.64 1.39 2c4dA1 LEU 21 HD13 -0.13 -0.01 -0.13 -0.04 0.93 0.63 2c4dA1 LEU 21 HD23 0.11 0.05 -0.12 -0.04 0.89 0.89 2c4dA1 VAL 22 H 0.09 0.76 0.31 -0.55 8.24 8.86 2c4dA1 VAL 22 HA -0.03 0.25 1.14 -0.75 4.13 4.73 2c4dA1 VAL 22 HB 0.08 -0.03 -0.03 -0.04 2.12 2.10 2c4dA1 VAL 22 HG13 -0.33 0.01 -0.23 -0.04 0.97 0.38 2c4dA1 VAL 22 HG23 -0.03 -0.01 -0.34 -0.04 0.95 0.52 2c4dA1 GLY 23 H -0.01 0.64 0.32 -0.55 8.43 8.83 2c4dA1 GLY 23 HA2 0.12 0.30 1.04 -0.51 4.01 4.95 2c4dA1 GLY 23 HA3 0.07 -0.06 0.28 -0.51 4.01 3.79 2c4dA1 PHE 24 H 0.46 0.89 0.30 -0.55 8.34 9.44 2c4dA1 PHE 24 HA 0.11 0.12 0.82 -0.75 4.62 4.91 2c4dA1 PHE 24 HB2 0.08 -0.11 0.35 -0.04 3.15 3.43 2c4dA1 PHE 24 HB3 0.02 0.17 0.17 -0.04 3.06 3.39 2c4dA1 PHE 24 HD2 -0.03 0.14 -0.07 -0.04 7.28 7.28 2c4dA1 PHE 24 HE2 -0.22 -0.03 -0.20 -0.04 7.38 6.90 2c4dA1 PHE 24 HZ -0.26 0.05 -0.17 -0.04 7.32 6.91 2c4dA1 GLY 25 H 0.28 0.50 0.15 -0.55 8.43 8.81 2c4dA1 GLY 25 HA2 -0.93 0.14 0.60 -0.51 4.01 3.30 2c4dA1 GLY 25 HA3 -0.82 -0.05 0.28 -0.51 4.01 2.92 2c4dA1 ASN 26 H -0.48 0.18 0.13 -0.55 8.53 7.82 2c4dA1 ASN 26 HA 0.01 0.01 0.49 -0.75 4.76 4.51 2c4dA1 ASN 26 HB2 -0.15 0.00 0.16 -0.04 2.88 2.86 2c4dA1 ASN 26 HB3 -0.03 -0.00 0.03 -0.04 2.79 2.75 2c4dA1 ASN 26 HD21 -0.27 0.06 0.04 -0.04 7.03 6.83 2c4dA1 ASN 26 HD22 -0.14 -0.01 0.03 -0.04 7.74 7.58 2c4dA1 GLY 27 H 0.06 0.12 -0.08 -0.55 8.43 7.99 2c4dA1 GLY 27 HA2 0.04 0.08 0.46 -0.51 4.01 4.07 2c4dA1 GLY 27 HA3 0.09 0.05 0.26 -0.51 4.01 3.90 2c4dA1 GLY 28 H 0.10 0.24 -0.46 -0.55 8.43 7.76 2c4dA1 GLY 28 HA2 -0.04 0.17 0.17 -0.51 4.01 3.80 2c4dA1 GLY 28 HA3 -0.17 0.22 1.05 -0.51 4.01 4.60 2c4dA1 VAL 29 H -0.27 0.56 0.44 -0.55 8.24 8.43 2c4dA1 VAL 29 HA -0.20 0.28 0.93 -0.75 4.13 4.39 2c4dA1 VAL 29 HB -0.29 -0.14 0.18 -0.04 2.12 1.82 2c4dA1 VAL 29 HG13 -0.62 0.00 -0.18 -0.04 0.97 0.14 2c4dA1 VAL 29 HG23 -0.21 0.08 -0.05 -0.04 0.95 0.73 2c4dA1 TYR 30 H 0.08 0.79 0.47 -0.55 8.29 9.07 2c4dA1 TYR 30 HA -0.00 0.29 1.05 -0.75 4.56 5.14 2c4dA1 TYR 30 HB2 0.16 -0.03 0.07 -0.04 3.06 3.22 2c4dA1 TYR 30 HB3 0.08 -0.03 -0.08 -0.04 2.98 2.91 2c4dA1 TYR 30 HD2 0.18 0.06 -0.18 -0.04 7.15 7.17 2c4dA1 TYR 30 HE2 0.02 -0.06 -0.18 -0.04 6.85 6.59 2c4dA1 ILE 31 H 0.10 0.61 0.37 -0.55 8.25 8.78 2c4dA1 ILE 31 HA 0.03 0.29 1.13 -0.75 4.18 4.87 2c4dA1 ILE 31 HB 0.06 0.01 0.02 -0.04 1.89 1.94 2c4dA1 ILE 31 HG12 0.09 0.12 0.07 -0.04 1.49 1.73 2c4dA1 ILE 31 HG13 0.09 -0.04 -0.22 -0.04 1.21 1.00 2c4dA1 ILE 31 HG23 -0.04 -0.01 -0.25 -0.04 0.93 0.59 2c4dA1 ILE 31 HD13 0.21 -0.01 -0.09 -0.04 0.88 0.95 2c4dA1 ILE 32 H 0.05 0.69 0.29 -0.55 8.25 8.72 2c4dA1 ILE 32 HA 0.04 0.36 0.92 -0.75 4.18 4.75 2c4dA1 ILE 32 HB 0.03 -0.10 0.18 -0.04 1.89 1.96 2c4dA1 ILE 32 HG12 0.01 0.09 -0.26 -0.04 1.49 1.29 2c4dA1 ILE 32 HG13 0.02 -0.10 -0.41 -0.04 1.21 0.69 2c4dA1 ILE 32 HG23 0.00 0.02 -0.16 -0.04 0.93 0.75 2c4dA1 ILE 32 HD13 -0.02 -0.01 -0.21 -0.04 0.88 0.59 2c4dA1 ARG 33 H 0.05 0.25 0.08 -0.55 8.46 8.28 2c4dA1 ARG 33 HA 0.09 -0.02 0.52 -0.75 4.34 4.18 2c4dA1 ARG 33 HB2 0.09 -0.03 0.04 -0.04 1.90 1.96 2c4dA1 ARG 33 HB3 0.04 0.05 0.13 -0.04 1.80 1.98 2c4dA1 ARG 33 HG2 0.02 -0.02 -0.07 -0.04 1.67 1.57 2c4dA1 ARG 33 HG3 0.04 0.11 -0.32 -0.04 1.67 1.46 2c4dA1 ARG 33 HD2 0.15 -0.05 0.08 -0.04 3.22 3.36 2c4dA1 ARG 33 HD3 0.20 -0.07 -0.02 -0.04 3.22 3.29 2c4dA1 ASN 34 H 0.06 0.08 0.20 -0.55 8.53 8.32 2c4dA1 ASN 34 HA 0.02 0.02 0.41 -0.75 4.76 4.46 2c4dA1 ASN 34 HB2 0.04 0.18 -0.02 -0.04 2.88 3.04 2c4dA1 ASN 34 HB3 0.04 -0.01 0.09 -0.04 2.79 2.87 2c4dA1 ASN 34 HD21 0.02 0.10 0.13 -0.04 7.03 7.24 2c4dA1 ASN 34 HD22 0.03 0.53 0.01 -0.04 7.74 8.27 2c4dA1 SER 35 H 0.01 0.32 0.26 -0.55 8.46 8.50 2c4dA1 SER 35 HA 0.01 0.06 0.52 -0.75 4.49 4.32 2c4dA1 SER 35 HB2 -0.00 -0.14 0.11 -0.04 3.95 3.88 2c4dA1 SER 35 HB3 0.01 0.11 -0.45 -0.04 3.93 3.56 2c4dA1 LEU 36 H -0.00 0.14 0.12 -0.55 8.37 8.08 2c4dA1 LEU 36 HA 0.00 0.09 0.42 -0.75 4.35 4.10 2c4dA1 LEU 36 HB2 -0.00 -0.01 0.01 -0.04 1.64 1.60 2c4dA1 LEU 36 HB3 -0.00 0.02 0.06 -0.04 1.64 1.67 2c4dA1 LEU 36 HG -0.00 -0.06 0.11 -0.04 1.64 1.65 2c4dA1 LEU 36 HD13 -0.00 0.01 0.02 -0.04 0.93 0.91 2c4dA1 LEU 36 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 2c4dA1 LEU 37 H 0.00 0.07 -0.32 -0.55 8.37 7.58 2c4dA1 LEU 37 HA -0.00 0.15 0.83 -0.75 4.35 4.57 2c4dA1 LEU 37 HB2 -0.00 -0.01 -0.02 -0.04 1.64 1.57 2c4dA1 LEU 37 HB3 0.00 -0.03 0.08 -0.04 1.64 1.66 2c4dA1 LEU 37 HG 0.01 -0.02 -0.29 -0.04 1.64 1.30 2c4dA1 LEU 37 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 2c4dA1 LEU 37 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80 2c4dA1 ILE 38 H -0.01 0.22 0.06 -0.55 8.25 7.97 2c4dA1 ILE 38 HA -0.00 0.20 0.94 -0.75 4.18 4.56 2c4dA1 ILE 38 HB -0.02 0.03 0.19 -0.04 1.89 2.05 2c4dA1 ILE 38 HG12 -0.01 0.00 -0.10 -0.04 1.49 1.34 2c4dA1 ILE 38 HG13 -0.01 -0.02 -0.45 -0.04 1.21 0.70 2c4dA1 ILE 38 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.63 2c4dA1 ILE 38 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.80 2c4dA1 GLN 39 H 0.01 0.34 0.16 -0.55 8.47 8.43 2c4dA1 GLN 39 HA -0.00 0.08 0.68 -0.75 4.36 4.36 2c4dA1 GLN 39 HB2 0.02 0.06 0.02 -0.04 2.15 2.22 2c4dA1 GLN 39 HB3 0.01 0.03 -0.20 -0.04 2.02 1.81 2c4dA1 GLN 39 HG2 0.02 -0.03 -0.19 -0.04 2.40 2.16 2c4dA1 GLN 39 HG3 0.03 0.02 -0.25 -0.04 2.39 2.15 2c4dA1 GLN 39 HE21 0.02 -0.00 -0.07 -0.04 6.97 6.88 2c4dA1 GLN 39 HE22 0.03 -0.01 -0.11 -0.04 7.69 7.56 2c4dA1 VAL 40 H 0.02 0.10 0.11 -0.55 8.24 7.92 2c4dA1 VAL 40 HA 0.06 0.30 0.86 -0.75 4.13 4.59 2c4dA1 VAL 40 HB 0.04 -0.00 0.05 -0.04 2.12 2.16 2c4dA1 VAL 40 HG13 0.12 -0.01 -0.20 -0.04 0.97 0.83 2c4dA1 VAL 40 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.72 2c4dA1 VAL 41 H 0.13 0.36 0.27 -0.55 8.24 8.45 2c4dA1 VAL 41 HA 0.10 0.15 0.91 -0.75 4.13 4.54 2c4dA1 VAL 41 HB 0.08 -0.06 0.14 -0.04 2.12 2.24 2c4dA1 VAL 41 HG13 0.06 0.04 -0.14 -0.04 0.97 0.90 2c4dA1 VAL 41 HG23 0.06 0.01 -0.19 -0.04 0.95 0.79 2c4dA1 LYS 42 H 0.11 0.14 0.13 -0.55 8.42 8.25 2c4dA1 LYS 42 HA -0.32 0.14 0.68 -0.75 4.32 4.07 2c4dA1 LYS 42 HB2 0.01 -0.04 0.03 -0.04 1.87 1.84 2c4dA1 LYS 42 HB3 -0.02 0.01 0.08 -0.04 1.79 1.82 2c4dA1 LYS 42 HG2 -0.20 -0.04 -0.29 -0.04 1.46 0.89 2c4dA1 LYS 42 HG3 -0.68 0.04 -0.08 -0.04 1.46 0.70 2c4dA1 LYS 42 HD2 -0.10 -0.05 -0.13 -0.04 1.69 1.37 2c4dA1 LYS 42 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.51 2c4dA1 LYS 42 HE2 -0.07 -0.05 -0.10 -0.04 2.99 2.74 2c4dA1 LYS 42 HE3 -0.17 0.06 -0.08 -0.04 2.99 2.76 2c4dA1 VAL 43 H -0.22 0.55 0.41 -0.55 8.24 8.43 2c4dA1 VAL 43 HA 0.02 0.23 0.98 -0.75 4.13 4.61 2c4dA1 VAL 43 HB 0.25 -0.14 0.01 -0.04 2.12 2.19 2c4dA1 VAL 43 HG13 0.13 0.05 -0.24 -0.04 0.97 0.86 2c4dA1 VAL 43 HG23 -0.25 0.01 -0.20 -0.04 0.95 0.47 2c4dA1 ILE 44 H -0.19 0.22 0.28 -0.55 8.25 8.00 2c4dA1 ILE 44 HA -0.01 0.23 0.85 -0.75 4.18 4.49 2c4dA1 ILE 44 HB -0.07 -0.07 0.12 -0.04 1.89 1.83 2c4dA1 ILE 44 HG12 0.07 0.24 -0.15 -0.04 1.49 1.60 2c4dA1 ILE 44 HG13 -0.15 -0.16 -0.62 -0.04 1.21 0.24 2c4dA1 ILE 44 HG23 0.14 -0.00 -0.17 -0.04 0.93 0.87 2c4dA1 ILE 44 HD13 -0.23 -0.01 -0.11 -0.04 0.88 0.49 2c4dA1 ASN 45 H -0.04 0.22 0.03 -0.55 8.53 8.20 2c4dA1 ASN 45 HA -0.09 0.24 0.94 -0.75 4.76 5.09 2c4dA1 ASN 45 HB2 -0.04 -0.01 0.09 -0.04 2.88 2.87 2c4dA1 ASN 45 HB3 -0.04 -0.00 0.21 -0.04 2.79 2.91 2c4dA1 ASN 45 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.97 2c4dA1 ASN 45 HD22 -0.03 -0.01 0.05 -0.04 7.74 7.71 2c4dA1 ASN 46 H -0.07 0.49 -0.01 -0.55 8.53 8.39 2c4dA1 ASN 46 HA -0.15 0.27 0.48 -0.75 4.76 4.61 2c4dA1 ASN 46 HB2 -0.17 0.00 -0.58 -0.04 2.88 2.10 2c4dA1 ASN 46 HB3 -0.44 -0.02 -0.16 -0.04 2.79 2.13 2c4dA1 ASN 46 HD21 -0.42 -0.02 0.02 -0.04 7.03 6.58 2c4dA1 ASN 46 HD22 -0.25 -0.03 0.01 -0.04 7.74 7.43 2c4dA1 PHE 47 H -0.69 0.20 0.15 -0.55 8.34 7.45 2c4dA1 PHE 47 HA -2.34 0.00 0.20 -0.75 4.62 1.73 2c4dA1 PHE 47 HB2 -0.19 0.19 -0.05 -0.04 3.15 3.06 2c4dA1 PHE 47 HB3 -0.40 -0.00 0.11 -0.04 3.06 2.72 2c4dA1 PHE 47 HD2 -0.98 0.02 -0.25 -0.04 7.28 6.02 2c4dA1 PHE 47 HE2 -0.11 0.02 -0.11 -0.04 7.38 7.13 2c4dA1 PHE 47 HZ 0.07 -0.02 -0.45 -0.04 7.32 6.87 2c4dA1 GLY 48 H -0.04 0.43 -0.28 -0.55 8.43 8.00 2c4dA1 GLY 48 HA2 0.11 0.33 0.69 -0.51 4.01 4.62 2c4dA1 GLY 48 HA3 0.06 -0.01 0.08 -0.51 4.01 3.63 2c4dA1 TYR 49 H 0.21 0.30 0.11 -0.55 8.29 8.36 2c4dA1 TYR 49 HA 0.11 0.43 0.40 -0.75 4.56 4.75 2c4dA1 TYR 49 HB2 0.00 0.24 0.20 -0.04 3.06 3.46 2c4dA1 TYR 49 HB3 -0.03 -0.18 0.16 -0.04 2.98 2.89 2c4dA1 TYR 49 HD2 0.01 0.03 -0.06 -0.04 7.15 7.08 2c4dA1 TYR 49 HE2 -0.00 -0.02 -0.00 -0.04 6.85 6.78 2c4dA1 ASP 50 H 0.17 0.34 -0.01 -0.55 8.40 8.35 2c4dA1 ASP 50 HA 0.04 0.14 0.78 -0.75 4.63 4.83 2c4dA1 ASP 50 HB2 0.06 0.03 -0.07 -0.04 2.71 2.69 2c4dA1 ASP 50 HB3 0.05 -0.01 0.03 -0.04 2.70 2.73 2c4dA1 ALA 51 H 0.06 0.25 -0.19 -0.55 8.40 7.98 2c4dA1 ALA 51 HA -0.01 0.16 0.54 -0.75 4.34 4.27 2c4dA1 ALA 51 HB3 -0.02 0.02 -0.23 -0.04 1.41 1.14 2c4dA1 GLY 52 H -0.03 0.35 0.03 -0.55 8.43 8.23 2c4dA1 GLY 52 HA2 -0.11 0.02 0.30 -0.51 4.01 3.71 2c4dA1 GLY 52 HA3 0.10 0.08 0.93 -0.51 4.01 4.60 2c4dA1 GLY 53 H -0.04 0.12 -0.30 -0.55 8.43 7.66 2c4dA1 GLY 53 HA2 -0.20 0.25 0.30 -0.51 4.01 3.85 2c4dA1 GLY 53 HA3 -0.23 -0.04 0.36 -0.51 4.01 3.59 2c4dA1 TRP 54 H 0.29 0.43 -0.52 -0.55 7.97 7.62 2c4dA1 TRP 54 HA -0.19 0.02 0.23 -0.75 4.62 3.93 2c4dA1 TRP 54 HB2 -0.00 -0.02 -0.65 -0.04 3.23 2.51 2c4dA1 TRP 54 HB3 0.01 0.01 -0.35 -0.04 3.23 2.87 2c4dA1 TRP 54 HD1 -0.21 0.10 -0.48 -0.04 7.22 6.59 2c4dA1 TRP 54 HE1 -0.57 -0.02 0.04 -0.04 10.20 9.61 2c4dA1 TRP 54 HE3 0.04 0.04 -0.29 -0.04 7.59 7.34 2c4dA1 TRP 54 HZ2 -0.71 -0.01 -0.06 -0.04 7.44 6.62 2c4dA1 TRP 54 HZ3 0.16 0.05 -0.44 -0.04 7.13 6.86 2c4dA1 TRP 54 HH2 0.24 0.04 -0.24 -0.04 7.19 7.18 2c4dA1 ARG 55 H 0.67 0.14 0.03 -0.55 8.46 8.75 2c4dA1 ARG 55 HA 0.15 0.20 0.87 -0.75 4.34 4.81 2c4dA1 ARG 55 HB2 -0.05 -0.04 0.08 -0.04 1.90 1.85 2c4dA1 ARG 55 HB3 -0.02 -0.09 -0.03 -0.04 1.80 1.62 2c4dA1 ARG 55 HG2 -0.09 0.25 -0.40 -0.04 1.67 1.39 2c4dA1 ARG 55 HG3 -0.11 -0.03 -0.07 -0.04 1.67 1.42 2c4dA1 ARG 55 HD2 -0.01 -0.07 -0.01 -0.04 3.22 3.08 2c4dA1 ARG 55 HD3 -0.07 0.10 0.01 -0.04 3.22 3.22 2c4dA1 VAL 56 H 0.17 0.29 0.09 -0.55 8.24 8.25 2c4dA1 VAL 56 HA 0.13 0.12 0.46 -0.75 4.13 4.10 2c4dA1 VAL 56 HB 0.10 0.05 0.21 -0.04 2.12 2.43 2c4dA1 VAL 56 HG13 0.07 0.00 -0.05 -0.04 0.97 0.95 2c4dA1 VAL 56 HG23 0.10 0.04 -0.11 -0.04 0.95 0.95 2c4dA1 GLU 57 H 0.05 0.07 -0.21 -0.55 8.60 7.96 2c4dA1 GLU 57 HA 0.03 0.15 0.45 -0.75 4.29 4.18 2c4dA1 GLU 57 HB2 0.01 -0.01 0.15 -0.04 2.09 2.19 2c4dA1 GLU 57 HB3 0.03 0.02 0.07 -0.04 1.99 2.06 2c4dA1 GLU 57 HG2 -0.04 0.01 -0.14 -0.04 2.34 2.14 2c4dA1 GLU 57 HG3 -0.00 0.00 -0.02 -0.04 2.34 2.28 2c4dA1 LYS 58 H -0.08 0.43 -0.33 -0.55 8.42 7.88 2c4dA1 LYS 58 HA -0.07 0.09 0.90 -0.75 4.32 4.49 2c4dA1 LYS 58 HB2 -0.84 0.00 0.01 -0.04 1.87 1.01 2c4dA1 LYS 58 HB3 -0.99 -0.04 0.03 -0.04 1.79 0.76 2c4dA1 LYS 58 HG2 -0.43 0.05 -0.02 -0.04 1.46 1.01 2c4dA1 LYS 58 HG3 -0.25 -0.09 -0.31 -0.04 1.46 0.78 2c4dA1 LYS 58 HD2 -0.29 -0.01 -0.05 -0.04 1.69 1.30 2c4dA1 LYS 58 HD3 -0.39 0.03 -0.03 -0.04 1.68 1.24 2c4dA1 LYS 58 HE2 -1.77 0.01 0.02 -0.04 2.99 1.22 2c4dA1 LYS 58 HE3 -0.64 -0.01 -0.01 -0.04 2.99 2.29 2c4dA1 HIS 59 H 0.01 0.49 0.23 -0.55 8.41 8.59 2c4dA1 HIS 59 HA 0.20 0.29 0.93 -0.75 4.63 5.29 2c4dA1 HIS 59 HB2 0.33 -0.09 -0.13 -0.04 3.26 3.34 2c4dA1 HIS 59 HB3 0.35 0.06 -0.01 -0.04 3.20 3.56 2c4dA1 HIS 59 HD2 -0.13 0.19 -0.51 -0.04 6.97 6.48 2c4dA1 HIS 59 HE1 -0.33 0.15 -0.01 -0.04 7.75 7.52 2c4dA1 VAL 60 H 0.52 0.41 0.28 -0.55 8.24 8.91 2c4dA1 VAL 60 HA 0.22 0.20 0.92 -0.75 4.13 4.71 2c4dA1 VAL 60 HB 0.26 -0.06 0.11 -0.04 2.12 2.40 2c4dA1 VAL 60 HG13 0.18 0.02 -0.12 -0.04 0.97 1.01 2c4dA1 VAL 60 HG23 0.10 0.01 -0.15 -0.04 0.95 0.87 2c4dA1 ARG 61 H 0.07 0.26 0.16 -0.55 8.46 8.40 2c4dA1 ARG 61 HA -0.16 0.23 1.08 -0.75 4.34 4.74 2c4dA1 ARG 61 HB2 -0.56 0.00 0.07 -0.04 1.90 1.37 2c4dA1 ARG 61 HB3 -1.84 0.02 -0.05 -0.04 1.80 -0.11 2c4dA1 ARG 61 HG2 -0.76 -0.02 -0.04 -0.04 1.67 0.80 2c4dA1 ARG 61 HG3 -0.17 -0.06 -0.37 -0.04 1.67 1.03 2c4dA1 ARG 61 HD2 -0.62 0.11 -0.01 -0.04 3.22 2.65 2c4dA1 ARG 61 HD3 -0.63 -0.10 -0.16 -0.04 3.22 2.29 2c4dA1 LEU 62 H -0.13 0.68 0.34 -0.55 8.37 8.71 2c4dA1 LEU 62 HA -0.18 0.19 0.85 -0.75 4.35 4.45 2c4dA1 LEU 62 HB2 0.01 -0.05 -0.18 -0.04 1.64 1.38 2c4dA1 LEU 62 HB3 -0.06 0.03 0.02 -0.04 1.64 1.60 2c4dA1 LEU 62 HG 0.18 -0.10 -0.49 -0.04 1.64 1.18 2c4dA1 LEU 62 HD13 0.25 0.03 -0.17 -0.04 0.93 1.00 2c4dA1 LEU 62 HD23 0.10 0.08 -0.10 -0.04 0.89 0.94 2c4dA1 LEU 63 H -0.22 0.28 0.17 -0.55 8.37 8.05 2c4dA1 LEU 63 HA -0.06 0.34 1.00 -0.75 4.35 4.88 2c4dA1 LEU 63 HB2 -0.14 0.01 -0.04 -0.04 1.64 1.43 2c4dA1 LEU 63 HB3 -0.07 -0.04 -0.15 -0.04 1.64 1.34 2c4dA1 LEU 63 HG 0.04 0.01 -0.84 -0.04 1.64 0.81 2c4dA1 LEU 63 HD13 -0.03 -0.00 -0.24 -0.04 0.93 0.62 2c4dA1 LEU 63 HD23 -0.14 0.00 -0.26 -0.04 0.89 0.46 2c4dA1 ALA 64 H -0.03 0.54 0.23 -0.55 8.40 8.59 2c4dA1 ALA 64 HA -0.03 0.10 0.49 -0.75 4.34 4.15 2c4dA1 ALA 64 HB3 0.00 0.06 -0.19 -0.04 1.41 1.24 2c4dA1 ASP 65 H -0.01 0.24 0.08 -0.55 8.40 8.17 2c4dA1 ASP 65 HA 0.00 0.16 0.84 -0.75 4.63 4.88 2c4dA1 ASP 65 HB2 -0.02 0.09 -0.01 -0.04 2.71 2.74 2c4dA1 ASP 65 HB3 -0.00 0.08 0.20 -0.04 2.70 2.93 2c4dA1 THR 66 H 0.04 0.24 0.28 -0.55 8.28 8.29 2c4dA1 THR 66 HA 0.07 0.09 0.70 -0.75 4.39 4.49 2c4dA1 THR 66 HB 0.27 0.06 0.08 -0.04 4.32 4.69 2c4dA1 THR 66 HG23 0.09 0.08 -0.13 -0.04 1.22 1.22 2c4dA1 THR 67 H 0.01 -0.10 -0.03 -0.55 8.28 7.61 2c4dA1 THR 67 HA -0.03 0.17 0.91 -0.75 4.39 4.69 2c4dA1 THR 67 HB -0.01 0.08 0.03 -0.04 4.32 4.38 2c4dA1 THR 67 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.14 2c4dA1 GLY 68 H -0.01 -0.16 0.11 -0.55 8.43 7.82 2c4dA1 GLY 68 HA2 -0.01 0.32 0.26 -0.51 4.01 4.08 2c4dA1 GLY 68 HA3 -0.02 0.24 0.46 -0.51 4.01 4.19 2c4dA1 ASP 69 H -0.01 -0.08 0.10 -0.55 8.40 7.86 2c4dA1 ASP 69 HA -0.00 0.32 0.82 -0.75 4.63 5.02 2c4dA1 ASP 69 HB2 0.01 0.08 0.15 -0.04 2.71 2.90 2c4dA1 ASP 69 HB3 -0.00 0.08 -0.04 -0.04 2.70 2.69 2c4dA1 ASN 70 H -0.01 0.08 -0.17 -0.55 8.53 7.89 2c4dA1 ASN 70 HA -0.01 0.03 0.26 -0.75 4.76 4.29 2c4dA1 ASN 70 HB2 0.02 0.22 0.01 -0.04 2.88 3.08 2c4dA1 ASN 70 HB3 0.01 -0.17 0.24 -0.04 2.79 2.83 2c4dA1 ASN 70 HD21 0.00 0.03 -0.05 -0.04 7.03 6.97 2c4dA1 ASN 70 HD22 0.01 0.04 -0.12 -0.04 7.74 7.62 2c4dA1 GLN 71 H -0.02 -0.04 -0.31 -0.55 8.47 7.55 2c4dA1 GLN 71 HA -0.17 0.43 0.97 -0.75 4.36 4.84 2c4dA1 GLN 71 HB2 -0.05 -0.13 0.01 -0.04 2.15 1.94 2c4dA1 GLN 71 HB3 -0.18 0.02 0.00 -0.04 2.02 1.82 2c4dA1 GLN 71 HG2 0.16 0.04 0.02 -0.04 2.40 2.59 2c4dA1 GLN 71 HG3 0.05 0.10 -0.20 -0.04 2.39 2.30 2c4dA1 GLN 71 HE21 0.05 0.04 -0.03 -0.04 6.97 6.98 2c4dA1 GLN 71 HE22 0.09 0.06 -0.02 -0.04 7.69 7.77 2c4dA1 SER 72 H -0.22 0.55 0.23 -0.55 8.46 8.47 2c4dA1 SER 72 HA -0.03 -0.05 0.28 -0.75 4.49 3.93 2c4dA1 SER 72 HB2 -0.08 0.28 0.02 -0.04 3.95 4.12 2c4dA1 SER 72 HB3 -0.06 -0.05 -0.01 -0.04 3.93 3.78 2c4dA1 ASP 73 H 0.02 0.48 0.14 -0.55 8.40 8.49 2c4dA1 ASP 73 HA 0.25 0.14 0.73 -0.75 4.63 4.99 2c4dA1 ASP 73 HB2 0.05 0.12 0.09 -0.04 2.71 2.93 2c4dA1 ASP 73 HB3 0.09 0.07 -0.02 -0.04 2.70 2.80 2c4dA1 VAL 74 H 0.04 0.59 0.27 -0.55 8.24 8.59 2c4dA1 VAL 74 HA -0.16 0.23 0.78 -0.75 4.13 4.22 2c4dA1 VAL 74 HB -0.37 -0.04 0.18 -0.04 2.12 1.85 2c4dA1 VAL 74 HG13 -0.80 0.01 -0.15 -0.04 0.97 -0.01 2c4dA1 VAL 74 HG23 -0.60 0.00 -0.10 -0.04 0.95 0.21 2c4dA1 VAL 75 H -0.19 0.72 0.32 -0.55 8.24 8.54 2c4dA1 VAL 75 HA -0.11 0.21 0.99 -0.75 4.13 4.46 2c4dA1 VAL 75 HB -0.10 -0.02 -0.14 -0.04 2.12 1.82 2c4dA1 VAL 75 HG13 -0.35 -0.01 -0.35 -0.04 0.97 0.22 2c4dA1 VAL 75 HG23 -0.06 -0.01 -0.37 -0.04 0.95 0.47 2c4dA1 GLY 76 H 0.09 0.61 0.30 -0.55 8.43 8.88 2c4dA1 GLY 76 HA2 0.08 0.33 1.12 -0.51 4.01 5.02 2c4dA1 GLY 76 HA3 0.27 -0.05 0.28 -0.51 4.01 4.01 2c4dA1 PHE 77 H 0.53 0.90 0.34 -0.55 8.34 9.55 2c4dA1 PHE 77 HA 0.20 0.08 0.85 -0.75 4.62 5.00 2c4dA1 PHE 77 HB2 0.17 -0.12 0.32 -0.04 3.15 3.48 2c4dA1 PHE 77 HB3 0.08 0.23 0.17 -0.04 3.06 3.51 2c4dA1 PHE 77 HD2 -0.04 0.14 -0.05 -0.04 7.28 7.29 2c4dA1 PHE 77 HE2 -0.31 -0.03 -0.24 -0.04 7.38 6.75 2c4dA1 PHE 77 HZ -0.27 0.01 -0.21 -0.04 7.32 6.82 2c4dA1 GLY 78 H 0.36 0.56 0.27 -0.55 8.43 9.08 2c4dA1 GLY 78 HA2 -0.67 0.11 0.30 -0.51 4.01 3.24 2c4dA1 GLY 78 HA3 -0.16 -0.06 0.35 -0.51 4.01 3.63 2c4dA1 GLU 79 H -0.38 0.16 0.14 -0.55 8.60 7.98 2c4dA1 GLU 79 HA 0.20 0.13 0.64 -0.75 4.29 4.51 2c4dA1 GLU 79 HB2 -0.18 0.09 0.11 -0.04 2.09 2.06 2c4dA1 GLU 79 HB3 -0.06 -0.02 0.05 -0.04 1.99 1.92 2c4dA1 GLU 79 HG2 -0.04 0.04 -0.04 -0.04 2.34 2.27 2c4dA1 GLU 79 HG3 0.06 -0.05 -0.09 -0.04 2.34 2.22 2c4dA1 ASN 80 H 0.15 0.06 -0.01 -0.55 8.53 8.18 2c4dA1 ASN 80 HA 0.08 0.17 0.75 -0.75 4.76 5.00 2c4dA1 ASN 80 HB2 0.14 0.00 -0.04 -0.04 2.88 2.94 2c4dA1 ASN 80 HB3 0.05 0.05 0.06 -0.04 2.79 2.91 2c4dA1 ASN 80 HD21 0.03 0.05 -0.08 -0.04 7.03 6.98 2c4dA1 ASN 80 HD22 0.10 0.01 -0.06 -0.04 7.74 7.75 2c4dA1 GLY 81 H 0.14 0.13 -0.09 -0.55 8.43 8.06 2c4dA1 GLY 81 HA2 -0.04 0.13 0.47 -0.51 4.01 4.06 2c4dA1 GLY 81 HA3 -0.21 0.05 0.37 -0.51 4.01 3.72 2c4dA1 VAL 82 H -0.25 0.37 0.32 -0.55 8.24 8.14 2c4dA1 VAL 82 HA -0.06 0.28 1.12 -0.75 4.13 4.72 2c4dA1 VAL 82 HB -0.28 -0.06 0.15 -0.04 2.12 1.88 2c4dA1 VAL 82 HG13 -0.53 -0.00 -0.24 -0.04 0.97 0.16 2c4dA1 VAL 82 HG23 -0.16 0.05 -0.10 -0.04 0.95 0.70 2c4dA1 TRP 83 H 0.30 0.74 0.37 -0.55 7.97 8.83 2c4dA1 TRP 83 HA 0.06 0.24 0.54 -0.75 4.62 4.71 2c4dA1 TRP 83 HB2 0.39 0.00 0.11 -0.04 3.23 3.70 2c4dA1 TRP 83 HB3 0.15 0.02 -0.21 -0.04 3.23 3.15 2c4dA1 TRP 83 HD1 0.16 0.05 -0.08 -0.04 7.22 7.30 2c4dA1 TRP 83 HE1 -0.07 -0.14 -0.12 -0.04 10.20 9.83 2c4dA1 TRP 83 HE3 0.03 0.02 -0.64 -0.04 7.59 6.96 2c4dA1 TRP 83 HZ2 -0.03 -0.01 -0.08 -0.04 7.44 7.27 2c4dA1 TRP 83 HZ3 0.01 0.21 -0.01 -0.04 7.13 7.30 2c4dA1 TRP 83 HH2 -0.01 0.03 -0.03 -0.04 7.19 7.14 2c4dA1 ILE 84 H 0.22 0.57 0.27 -0.55 8.25 8.76 2c4dA1 ILE 84 HA 0.14 0.35 1.09 -0.75 4.18 5.01 2c4dA1 ILE 84 HB 0.10 0.02 0.14 -0.04 1.89 2.12 2c4dA1 ILE 84 HG12 -0.07 0.04 -0.16 -0.04 1.49 1.26 2c4dA1 ILE 84 HG13 -0.09 -0.04 -0.34 -0.04 1.21 0.71 2c4dA1 ILE 84 HG23 0.09 -0.01 -0.16 -0.04 0.93 0.81 2c4dA1 ILE 84 HD13 -0.06 -0.00 -0.10 -0.04 0.88 0.67 2c4dA1 SER 85 H 0.11 0.57 0.20 -0.55 8.46 8.79 2c4dA1 SER 85 HA 0.21 0.14 0.74 -0.75 4.49 4.82 2c4dA1 SER 85 HB2 0.09 -0.09 0.16 -0.04 3.95 4.06 2c4dA1 SER 85 HB3 0.22 0.08 -0.01 -0.04 3.93 4.18 2c4dA1 THR 86 H 0.14 0.17 0.01 -0.55 8.28 8.05 2c4dA1 THR 86 HA 0.12 -0.00 0.47 -0.75 4.39 4.22 2c4dA1 THR 86 HB 0.03 0.00 0.05 -0.04 4.32 4.36 2c4dA1 THR 86 HG23 0.08 0.01 -0.03 -0.04 1.22 1.24 2c4dA1 ASN 87 H -0.02 0.06 0.09 -0.55 8.53 8.12 2c4dA1 ASN 87 HA -1.07 0.14 0.56 -0.75 4.76 3.65 2c4dA1 ASN 87 HB2 -0.20 0.27 -0.06 -0.04 2.88 2.86 2c4dA1 ASN 87 HB3 -0.18 -0.06 0.02 -0.04 2.79 2.52 2c4dA1 ASN 87 HD21 -1.09 -0.05 -0.02 -0.04 7.03 5.83 2c4dA1 ASN 87 HD22 -0.46 0.06 0.09 -0.04 7.74 7.39 2c4dA1 ASN 88 H -0.42 0.78 0.47 -0.55 8.53 8.81 2c4dA1 ASN 88 HA -0.07 0.14 0.54 -0.75 4.76 4.61 2c4dA1 ASN 88 HB2 -0.10 0.05 -0.10 -0.04 2.88 2.69 2c4dA1 ASN 88 HB3 -0.05 0.01 0.05 -0.04 2.79 2.76 2c4dA1 ASN 88 HD21 0.02 0.03 -0.39 -0.04 7.03 6.65 2c4dA1 ASN 88 HD22 -0.01 -0.03 -0.44 -0.04 7.74 7.22 2c4dA1 GLY 89 H -0.09 0.03 -0.26 -0.55 8.43 7.56 2c4dA1 GLY 89 HA2 0.20 0.00 0.23 -0.51 4.01 3.93 2c4dA1 GLY 89 HA3 0.01 0.20 0.42 -0.51 4.01 4.13 2c4dA1 ASN 90 H -0.03 -0.04 -0.21 -0.55 8.53 7.71 2c4dA1 ASN 90 HA -0.12 0.21 0.73 -0.75 4.76 4.83 2c4dA1 ASN 90 HB2 -0.04 0.04 0.08 -0.04 2.88 2.92 2c4dA1 ASN 90 HB3 -0.05 0.09 -0.23 -0.04 2.79 2.56 2c4dA1 ASN 90 HD21 -0.01 0.00 -0.10 -0.04 7.03 6.88 2c4dA1 ASN 90 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.67 2c4dA1 ASN 91 H 0.11 0.11 -0.04 -0.55 8.53 8.16 2c4dA1 ASN 91 HA 0.20 -0.01 0.24 -0.75 4.76 4.44 2c4dA1 ASN 91 HB2 0.03 0.23 -0.04 -0.04 2.88 3.06 2c4dA1 ASN 91 HB3 0.09 0.00 0.16 -0.04 2.79 3.01 2c4dA1 ASN 91 HD21 -0.02 0.01 -0.08 -0.04 7.03 6.90 2c4dA1 ASN 91 HD22 0.00 0.05 -0.10 -0.04 7.74 7.66 2c4dA1 THR 92 H -0.05 -0.11 -0.32 -0.55 8.28 7.25 2c4dA1 THR 92 HA 0.17 0.26 0.68 -0.75 4.39 4.74 2c4dA1 THR 92 HB 0.05 0.08 0.02 -0.04 4.32 4.44 2c4dA1 THR 92 HG23 0.03 0.08 -0.22 -0.04 1.22 1.07 2c4dA1 PHE 93 H 0.25 0.42 0.13 -0.55 8.34 8.58 2c4dA1 PHE 93 HA 0.02 0.04 0.99 -0.75 4.62 4.92 2c4dA1 PHE 93 HB2 -0.00 0.05 -0.10 -0.04 3.15 3.05 2c4dA1 PHE 93 HB3 0.01 0.12 -0.21 -0.04 3.06 2.94 2c4dA1 PHE 93 HD2 -0.02 0.09 -0.36 -0.04 7.28 6.95 2c4dA1 PHE 93 HE2 -0.05 0.10 -0.07 -0.04 7.38 7.31 2c4dA1 PHE 93 HZ -0.13 -0.00 -0.08 -0.04 7.32 7.07 2c4dA1 VAL 94 H 0.08 0.30 0.10 -0.55 8.24 8.17 2c4dA1 VAL 94 HA 0.07 0.00 0.43 -0.75 4.13 3.88 2c4dA1 VAL 94 HB 0.13 -0.22 0.13 -0.04 2.12 2.12 2c4dA1 VAL 94 HG13 0.10 0.05 -0.12 -0.04 0.97 0.96 2c4dA1 VAL 94 HG23 0.05 0.01 0.01 -0.04 0.95 0.98 2c4dA1 ASP 95 H 0.07 0.18 0.18 -0.55 8.40 8.29 2c4dA1 ASP 95 HA 0.09 -0.01 0.55 -0.75 4.63 4.51 2c4dA1 ASP 95 HB2 0.08 0.21 -0.01 -0.04 2.71 2.95 2c4dA1 ASP 95 HB3 0.04 -0.02 0.16 -0.04 2.70 2.85 2c4dA1 PRO 96 HA 0.02 0.03 0.29 -0.51 4.44 4.27 2c4dA1 PRO 96 HB2 0.01 0.13 0.02 -0.04 2.28 2.40 2c4dA1 PRO 96 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.04 2c4dA1 PRO 96 HG2 0.09 0.06 -0.05 -0.04 2.03 2.09 2c4dA1 PRO 96 HG3 0.04 0.00 0.07 -0.04 2.03 2.10 2c4dA1 PRO 96 HD2 0.06 0.05 -0.01 -0.04 3.68 3.73 2c4dA1 PRO 96 HD3 0.03 0.10 0.49 -0.04 3.65 4.23 2c4dA1 PRO 97 HA 0.24 0.16 0.52 -0.51 4.44 4.85 2c4dA1 PRO 97 HB2 0.54 -0.06 -0.42 -0.04 2.28 2.30 2c4dA1 PRO 97 HB3 0.48 -0.02 -0.38 -0.04 2.02 2.06 2c4dA1 PRO 97 HG2 -0.13 0.00 -0.12 -0.04 2.03 1.75 2c4dA1 PRO 97 HG3 -0.57 -0.01 -0.11 -0.04 2.03 1.30 2c4dA1 PRO 97 HD2 -0.14 0.10 0.12 -0.04 3.68 3.72 2c4dA1 PRO 97 HD3 -0.06 0.09 0.07 -0.04 3.65 3.71 2c4dA1 LYS 98 H 0.24 0.60 0.35 -0.55 8.42 9.05 2c4dA1 LYS 98 HA 0.21 0.15 0.92 -0.75 4.32 4.85 2c4dA1 LYS 98 HB2 0.09 -0.05 0.15 -0.04 1.87 2.02 2c4dA1 LYS 98 HB3 0.04 0.10 -0.02 -0.04 1.79 1.86 2c4dA1 LYS 98 HG2 0.14 0.07 -0.25 -0.04 1.46 1.38 2c4dA1 LYS 98 HG3 0.10 -0.05 0.01 -0.04 1.46 1.48 2c4dA1 LYS 98 HD2 0.06 -0.00 -0.01 -0.04 1.69 1.69 2c4dA1 LYS 98 HD3 0.06 0.02 -0.00 -0.04 1.68 1.71 2c4dA1 LYS 98 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.96 2c4dA1 LYS 98 HE3 0.08 0.03 -0.06 -0.04 2.99 3.00 2c4dA1 MET 99 H -0.41 0.18 0.10 -0.55 8.47 7.79 2c4dA1 MET 99 HA -1.02 0.14 0.56 -0.75 4.52 3.44 2c4dA1 MET 99 HB2 -1.85 0.01 0.07 -0.04 2.15 0.34 2c4dA1 MET 99 HB3 -0.59 0.03 0.09 -0.04 2.03 1.52 2c4dA1 MET 99 HG2 -1.73 -0.06 -0.22 -0.04 2.63 0.58 2c4dA1 MET 99 HG3 -0.74 0.02 -0.15 -0.04 2.56 1.65 2c4dA1 MET 99 HE3 -0.21 0.01 -0.18 -0.04 2.10 1.69 2c4dA1 VAL 100 H -0.32 0.71 0.43 -0.55 8.24 8.51 2c4dA1 VAL 100 HA -0.07 0.23 0.90 -0.75 4.13 4.44 2c4dA1 VAL 100 HB 0.16 0.05 0.15 -0.04 2.12 2.44 2c4dA1 VAL 100 HG13 0.04 0.04 0.01 -0.04 0.97 1.02 2c4dA1 VAL 100 HG23 -0.53 0.01 -0.12 -0.04 0.95 0.28 2c4dA1 LEU 101 H -0.25 0.06 0.07 -0.55 8.37 7.71 2c4dA1 LEU 101 HA -0.06 0.13 0.51 -0.75 4.35 4.17 2c4dA1 LEU 101 HB2 -0.05 0.20 -0.31 -0.04 1.64 1.44 2c4dA1 LEU 101 HB3 -0.08 -0.09 -0.02 -0.04 1.64 1.40 2c4dA1 LEU 101 HG 0.00 -0.05 -0.28 -0.04 1.64 1.28 2c4dA1 LEU 101 HD13 0.07 0.01 -0.12 -0.04 0.93 0.86 2c4dA1 LEU 101 HD23 0.20 -0.03 -0.17 -0.04 0.89 0.85 2c4dA1 ALA 102 H -0.06 0.22 0.04 -0.55 8.40 8.05 2c4dA1 ALA 102 HA -0.08 0.18 0.78 -0.75 4.34 4.47 2c4dA1 ALA 102 HB3 -0.05 0.01 0.18 -0.04 1.41 1.51 2c4dA1 ASN 103 H -0.03 0.51 -0.02 -0.55 8.53 8.45 2c4dA1 ASN 103 HA -0.06 0.18 0.43 -0.75 4.76 4.55 2c4dA1 ASN 103 HB2 -0.09 -0.00 -0.47 -0.04 2.88 2.27 2c4dA1 ASN 103 HB3 -0.17 0.01 -0.21 -0.04 2.79 2.37 2c4dA1 ASN 103 HD21 -0.24 0.02 -0.01 -0.04 7.03 6.76 2c4dA1 ASN 103 HD22 -0.16 -0.06 -0.03 -0.04 7.74 7.45 2c4dA1 PHE 104 H -0.43 0.12 0.11 -0.55 8.34 7.60 2c4dA1 PHE 104 HA -2.17 -0.02 0.22 -0.75 4.62 1.89 2c4dA1 PHE 104 HB2 -0.13 0.16 -0.36 -0.04 3.15 2.77 2c4dA1 PHE 104 HB3 -0.47 0.00 0.08 -0.04 3.06 2.62 2c4dA1 PHE 104 HD2 -1.08 0.02 -0.22 -0.04 7.28 5.96 2c4dA1 PHE 104 HE2 -0.02 0.00 -0.16 -0.04 7.38 7.16 2c4dA1 PHE 104 HZ 0.09 -0.03 -0.52 -0.04 7.32 6.82 2c4dA1 ALA 105 H 0.06 0.57 -0.21 -0.55 8.40 8.27 2c4dA1 ALA 105 HA 0.20 0.30 0.69 -0.75 4.34 4.78 2c4dA1 ALA 105 HB3 0.13 0.01 -0.50 -0.04 1.41 1.01 2c4dA1 TYR 106 H 0.33 0.48 0.17 -0.55 8.29 8.72 2c4dA1 TYR 106 HA 0.15 0.27 0.32 -0.75 4.56 4.55 2c4dA1 TYR 106 HB2 0.03 0.19 0.23 -0.04 3.06 3.47 2c4dA1 TYR 106 HB3 0.05 -0.07 0.25 -0.04 2.98 3.17 2c4dA1 TYR 106 HD2 -0.01 0.07 -0.01 -0.04 7.15 7.16 2c4dA1 TYR 106 HE2 -0.03 -0.04 0.04 -0.04 6.85 6.78 2c4dA1 ALA 107 H 0.23 0.73 0.07 -0.55 8.40 8.88 2c4dA1 ALA 107 HA 0.07 0.13 0.72 -0.75 4.34 4.50 2c4dA1 ALA 107 HB3 0.12 0.01 0.09 -0.04 1.41 1.60 2c4dA1 ALA 108 H 0.12 0.19 -0.69 -0.55 8.40 7.47 2c4dA1 ALA 108 HA 0.03 0.15 0.63 -0.75 4.34 4.39 2c4dA1 ALA 108 HB3 0.03 0.07 -0.27 -0.04 1.41 1.19 2c4dA1 GLY 109 H 0.02 0.23 -0.06 -0.55 8.43 8.08 2c4dA1 GLY 109 HA2 -0.00 0.04 0.30 -0.51 4.01 3.84 2c4dA1 GLY 109 HA3 0.31 0.03 0.84 -0.51 4.01 4.68 2c4dA1 GLY 110 H 0.04 0.15 -0.22 -0.55 8.43 7.85 2c4dA1 GLY 110 HA2 -0.15 0.24 0.31 -0.51 4.01 3.89 2c4dA1 GLY 110 HA3 -0.15 -0.01 0.48 -0.51 4.01 3.81 2c4dA1 TRP 111 H 0.40 0.25 -0.48 -0.55 7.97 7.60 2c4dA1 TRP 111 HA 0.16 0.02 0.24 -0.75 4.62 4.28 2c4dA1 TRP 111 HB2 0.08 -0.01 -0.55 -0.04 3.23 2.71 2c4dA1 TRP 111 HB3 0.11 0.03 -0.33 -0.04 3.23 3.00 2c4dA1 TRP 111 HD1 -0.11 0.06 -0.30 -0.04 7.22 6.84 2c4dA1 TRP 111 HE1 -0.43 -0.05 0.02 -0.04 10.20 9.69 2c4dA1 TRP 111 HE3 0.04 0.04 -0.29 -0.04 7.59 7.35 2c4dA1 TRP 111 HZ2 -0.51 -0.03 -0.08 -0.04 7.44 6.78 2c4dA1 TRP 111 HZ3 0.05 0.15 -0.35 -0.04 7.13 6.94 2c4dA1 TRP 111 HH2 0.23 -0.00 -0.25 -0.04 7.19 7.13 2c4dA1 ARG 112 H 0.59 0.16 0.05 -0.55 8.46 8.71 2c4dA1 ARG 112 HA 0.09 0.22 0.86 -0.75 4.34 4.76 2c4dA1 ARG 112 HB2 -0.43 -0.05 0.08 -0.04 1.90 1.46 2c4dA1 ARG 112 HB3 -0.14 -0.09 -0.03 -0.04 1.80 1.49 2c4dA1 ARG 112 HG2 -0.16 0.23 -0.53 -0.04 1.67 1.16 2c4dA1 ARG 112 HG3 -0.21 -0.03 -0.08 -0.04 1.67 1.31 2c4dA1 ARG 112 HD2 -0.06 -0.07 0.00 -0.04 3.22 3.05 2c4dA1 ARG 112 HD3 -0.13 0.11 0.05 -0.04 3.22 3.21 2c4dA1 VAL 113 H 0.11 0.29 0.07 -0.55 8.24 8.16 2c4dA1 VAL 113 HA 0.11 0.11 0.23 -0.75 4.13 3.82 2c4dA1 VAL 113 HB 0.06 0.03 0.03 -0.04 2.12 2.20 2c4dA1 VAL 113 HG13 0.06 0.02 -0.08 -0.04 0.97 0.93 2c4dA1 VAL 113 HG23 0.10 0.04 -0.23 -0.04 0.95 0.82 2c4dA1 GLU 114 H -0.01 0.03 -0.29 -0.55 8.60 7.78 2c4dA1 GLU 114 HA 0.01 0.17 0.51 -0.75 4.29 4.22 2c4dA1 GLU 114 HB2 -0.00 -0.01 0.13 -0.04 2.09 2.17 2c4dA1 GLU 114 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 2c4dA1 GLU 114 HG2 -0.07 0.03 -0.17 -0.04 2.34 2.08 2c4dA1 GLU 114 HG3 -0.02 0.00 -0.01 -0.04 2.34 2.27 2c4dA1 LYS 115 H -0.20 0.35 -0.28 -0.55 8.42 7.74 2c4dA1 LYS 115 HA -0.02 0.14 0.92 -0.75 4.32 4.61 2c4dA1 LYS 115 HB2 -1.04 -0.01 0.06 -0.04 1.87 0.83 2c4dA1 LYS 115 HB3 -0.88 -0.03 0.01 -0.04 1.79 0.86 2c4dA1 LYS 115 HG2 -0.52 0.03 -0.01 -0.04 1.46 0.92 2c4dA1 LYS 115 HG3 -0.29 -0.08 -0.30 -0.04 1.46 0.76 2c4dA1 LYS 115 HD2 -0.34 -0.01 -0.05 -0.04 1.69 1.25 2c4dA1 LYS 115 HD3 -0.45 0.02 -0.04 -0.04 1.68 1.17 2c4dA1 LYS 115 HE2 -1.22 -0.01 -0.01 -0.04 2.99 1.71 2c4dA1 LYS 115 HE3 -0.73 -0.01 -0.02 -0.04 2.99 2.20 2c4dA1 HIS 116 H -0.05 0.42 0.13 -0.55 8.41 8.37 2c4dA1 HIS 116 HA 0.13 0.30 0.93 -0.75 4.63 5.23 2c4dA1 HIS 116 HB2 0.28 -0.05 -0.17 -0.04 3.26 3.28 2c4dA1 HIS 116 HB3 0.24 0.07 0.02 -0.04 3.20 3.49 2c4dA1 HIS 116 HD2 -0.06 0.30 -0.34 -0.04 6.97 6.82 2c4dA1 HIS 116 HE1 -0.41 0.32 -0.02 -0.04 7.75 7.60 2c4dA1 ILE 117 H 0.40 0.43 0.25 -0.55 8.25 8.78 2c4dA1 ILE 117 HA 0.01 0.22 0.88 -0.75 4.18 4.53 2c4dA1 ILE 117 HB -0.00 -0.07 0.04 -0.04 1.89 1.81 2c4dA1 ILE 117 HG12 -0.06 0.10 -0.08 -0.04 1.49 1.40 2c4dA1 ILE 117 HG13 0.02 -0.00 -0.50 -0.04 1.21 0.69 2c4dA1 ILE 117 HG23 -0.73 -0.00 -0.24 -0.04 0.93 -0.08 2c4dA1 ILE 117 HD13 -0.22 -0.01 -0.09 -0.04 0.88 0.52 2c4dA1 ARG 118 H -0.25 0.29 0.13 -0.55 8.46 8.08 2c4dA1 ARG 118 HA -0.37 0.28 1.05 -0.75 4.34 4.54 2c4dA1 ARG 118 HB2 -0.58 -0.00 0.03 -0.04 1.90 1.30 2c4dA1 ARG 118 HB3 -1.55 0.02 -0.06 -0.04 1.80 0.17 2c4dA1 ARG 118 HG2 -0.97 -0.03 -0.10 -0.04 1.67 0.53 2c4dA1 ARG 118 HG3 -0.18 -0.05 -0.63 -0.04 1.67 0.76 2c4dA1 ARG 118 HD2 -1.01 0.03 -0.06 -0.04 3.22 2.14 2c4dA1 ARG 118 HD3 -0.74 -0.00 -0.17 -0.04 3.22 2.26 2c4dA1 PHE 119 H -0.12 0.64 0.32 -0.55 8.34 8.62 2c4dA1 PHE 119 HA 0.02 0.23 0.91 -0.75 4.62 5.03 2c4dA1 PHE 119 HB2 0.05 -0.07 -0.14 -0.04 3.15 2.95 2c4dA1 PHE 119 HB3 0.05 0.08 -0.04 -0.04 3.06 3.11 2c4dA1 PHE 119 HD2 0.13 0.04 -0.13 -0.04 7.28 7.28 2c4dA1 PHE 119 HE2 0.07 0.05 -0.31 -0.04 7.38 7.16 2c4dA1 PHE 119 HZ -0.12 -0.01 -0.28 -0.04 7.32 6.87 2c4dA1 MET 120 H 0.19 0.33 0.16 -0.55 8.47 8.60 2c4dA1 MET 120 HA 0.11 0.26 0.86 -0.75 4.52 4.99 2c4dA1 MET 120 HB2 0.06 0.06 0.02 -0.04 2.15 2.25 2c4dA1 MET 120 HB3 0.06 -0.06 -0.14 -0.04 2.03 1.85 2c4dA1 MET 120 HG2 0.19 -0.02 -0.38 -0.04 2.63 2.38 2c4dA1 MET 120 HG3 0.03 -0.03 -0.27 -0.04 2.56 2.25 2c4dA1 MET 120 HE3 0.05 -0.01 -0.31 -0.04 2.10 1.78 2c4dA1 ALA 121 H 0.08 0.62 0.17 -0.55 8.40 8.72 2c4dA1 ALA 121 HA 0.03 0.12 0.70 -0.75 4.34 4.43 2c4dA1 ALA 121 HB3 0.07 0.04 -0.22 -0.04 1.41 1.26 2c4dA1 ASP 122 H 0.02 0.23 0.06 -0.55 8.40 8.16 2c4dA1 ASP 122 HA 0.02 0.25 0.81 -0.75 4.63 4.96 2c4dA1 ASP 122 HB2 0.01 0.04 -0.07 -0.04 2.71 2.65 2c4dA1 ASP 122 HB3 0.01 0.07 0.21 -0.04 2.70 2.95 2c4dA1 LEU 123 H 0.03 0.35 0.18 -0.55 8.37 8.38 2c4dA1 LEU 123 HA 0.03 0.12 0.30 -0.75 4.35 4.04 2c4dA1 LEU 123 HB2 0.01 -0.00 0.00 -0.04 1.64 1.61 2c4dA1 LEU 123 HB3 -0.02 -0.01 0.07 -0.04 1.64 1.63 2c4dA1 LEU 123 HG 0.08 0.09 -0.14 -0.04 1.64 1.63 2c4dA1 LEU 123 HD13 0.15 0.00 -0.15 -0.04 0.93 0.89 2c4dA1 LEU 123 HD23 0.13 0.03 -0.19 -0.04 0.89 0.82 2c4dA1 ARG 124 H -0.01 -0.01 -0.20 -0.55 8.46 7.68 2c4dA1 ARG 124 HA -0.03 0.24 0.85 -0.75 4.34 4.64 2c4dA1 ARG 124 HB2 -0.02 -0.08 -0.01 -0.04 1.90 1.75 2c4dA1 ARG 124 HB3 -0.03 0.16 0.10 -0.04 1.80 1.99 2c4dA1 ARG 124 HG2 -0.05 0.07 -0.35 -0.04 1.67 1.30 2c4dA1 ARG 124 HG3 -0.03 -0.18 -0.45 -0.04 1.67 0.96 2c4dA1 ARG 124 HD2 -0.03 0.13 -0.08 -0.04 3.22 3.20 2c4dA1 ARG 124 HD3 -0.03 -0.02 -0.27 -0.04 3.22 2.87 2c4dA1 LYS 125 H -0.00 0.13 -0.07 -0.55 8.42 7.92 2c4dA1 LYS 125 HA -0.00 0.01 0.32 -0.75 4.32 3.89 2c4dA1 LYS 125 HB2 -0.01 0.05 -0.39 -0.04 1.87 1.48 2c4dA1 LYS 125 HB3 -0.01 0.05 0.30 -0.04 1.79 2.09 2c4dA1 LYS 125 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.47 2c4dA1 LYS 125 HG3 -0.00 0.01 0.02 -0.04 1.46 1.44 2c4dA1 LYS 125 HD2 0.00 0.04 -0.05 -0.04 1.69 1.64 2c4dA1 LYS 125 HD3 -0.00 -0.08 -0.17 -0.04 1.68 1.39 2c4dA1 LYS 125 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2c4dA1 LYS 125 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 2c4dA1 THR 126 H -0.01 -0.06 -0.07 -0.55 8.28 7.59 2c4dA1 THR 126 HA -0.02 0.28 0.56 -0.75 4.39 4.46 2c4dA1 THR 126 HB -0.03 0.09 0.08 -0.04 4.32 4.42 2c4dA1 THR 126 HG23 -0.02 0.00 -0.11 -0.04 1.22 1.05 2c4dA1 GLY 127 H -0.01 0.04 -0.24 -0.55 8.43 7.68 2c4dA1 GLY 127 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 2c4dA1 GLY 127 HA3 -0.01 0.22 0.66 -0.51 4.01 4.37 2c4dA1 ARG 128 H -0.01 0.00 -0.32 -0.55 8.46 7.57 2c4dA1 ARG 128 HA -0.01 0.19 0.75 -0.75 4.34 4.52 2c4dA1 ARG 128 HB2 -0.04 -0.00 -0.18 -0.04 1.90 1.63 2c4dA1 ARG 128 HB3 -0.04 0.06 -0.23 -0.04 1.80 1.54 2c4dA1 ARG 128 HG2 -0.03 -0.09 -0.75 -0.04 1.67 0.76 2c4dA1 ARG 128 HG3 -0.03 0.13 -0.38 -0.04 1.67 1.34 2c4dA1 ARG 128 HD2 -0.09 0.03 -0.18 -0.04 3.22 2.93 2c4dA1 ARG 128 HD3 -0.06 0.12 -0.14 -0.04 3.22 3.10 2c4dA1 ALA 129 H 0.03 0.39 0.20 -0.55 8.40 8.47 2c4dA1 ALA 129 HA 0.04 -0.01 0.29 -0.75 4.34 3.91 2c4dA1 ALA 129 HB3 0.06 -0.02 -0.20 -0.04 1.41 1.21 2c4dA1 ASP 130 H 0.06 0.45 0.23 -0.55 8.40 8.60 2c4dA1 ASP 130 HA 0.15 0.15 0.66 -0.75 4.63 4.83 2c4dA1 ASP 130 HB2 0.06 0.02 0.08 -0.04 2.71 2.83 2c4dA1 ASP 130 HB3 0.07 0.07 -0.05 -0.04 2.70 2.75 2c4dA1 ILE 131 H 0.13 0.49 0.20 -0.55 8.25 8.53 2c4dA1 ILE 131 HA -0.03 0.21 0.83 -0.75 4.18 4.44 2c4dA1 ILE 131 HB -0.20 -0.11 0.11 -0.04 1.89 1.65 2c4dA1 ILE 131 HG12 -0.22 0.02 -0.13 -0.04 1.49 1.13 2c4dA1 ILE 131 HG13 -0.05 0.04 -0.04 -0.04 1.21 1.12 2c4dA1 ILE 131 HG23 -0.71 0.02 -0.22 -0.04 0.93 -0.03 2c4dA1 ILE 131 HD13 -0.44 0.00 -0.12 -0.04 0.88 0.27 2c4dA1 VAL 132 H -0.12 0.62 0.25 -0.55 8.24 8.45 2c4dA1 VAL 132 HA -0.03 0.28 1.02 -0.75 4.13 4.65 2c4dA1 VAL 132 HB 0.13 -0.05 -0.04 -0.04 2.12 2.11 2c4dA1 VAL 132 HG13 -0.07 -0.00 -0.26 -0.04 0.97 0.59 2c4dA1 VAL 132 HG23 0.09 0.01 -0.31 -0.04 0.95 0.71 2c4dA1 GLY 133 H 0.14 0.82 0.34 -0.55 8.43 9.19 2c4dA1 GLY 133 HA2 0.02 0.37 1.21 -0.51 4.01 5.09 2c4dA1 GLY 133 HA3 0.35 -0.05 0.28 -0.51 4.01 4.08 2c4dA1 PHE 134 H 0.36 0.58 0.20 -0.55 8.34 8.93 2c4dA1 PHE 134 HA 0.12 0.04 0.68 -0.75 4.62 4.70 2c4dA1 PHE 134 HB2 0.03 -0.07 0.26 -0.04 3.15 3.32 2c4dA1 PHE 134 HB3 0.04 0.17 0.07 -0.04 3.06 3.29 2c4dA1 PHE 134 HD2 -0.21 0.09 -0.14 -0.04 7.28 6.98 2c4dA1 PHE 134 HE2 -0.20 -0.02 -0.21 -0.04 7.38 6.91 2c4dA1 PHE 134 HZ -0.17 0.06 -0.18 -0.04 7.32 6.98 2c4dA1 GLY 135 H 0.28 0.52 0.23 -0.55 8.43 8.91 2c4dA1 GLY 135 HA2 -0.92 0.14 0.44 -0.51 4.01 3.16 2c4dA1 GLY 135 HA3 -0.33 -0.09 0.34 -0.51 4.01 3.41 2c4dA1 ASP 136 H -0.28 0.13 0.13 -0.55 8.40 7.83 2c4dA1 ASP 136 HA 0.14 0.07 0.87 -0.75 4.63 4.95 2c4dA1 ASP 136 HB2 -0.22 0.04 0.15 -0.04 2.71 2.64 2c4dA1 ASP 136 HB3 -0.01 0.04 0.04 -0.04 2.70 2.73 2c4dA1 GLY 137 H 0.15 0.13 0.08 -0.55 8.43 8.25 2c4dA1 GLY 137 HA2 0.05 0.13 0.44 -0.51 4.01 4.13 2c4dA1 GLY 137 HA3 0.08 0.07 0.29 -0.51 4.01 3.94 2c4dA1 GLY 138 H 0.06 0.08 -0.66 -0.55 8.43 7.36 2c4dA1 GLY 138 HA2 -0.03 -0.03 0.05 -0.51 4.01 3.49 2c4dA1 GLY 138 HA3 -0.15 0.27 0.82 -0.51 4.01 4.44 2c4dA1 ILE 139 H -0.16 0.62 0.36 -0.55 8.25 8.52 2c4dA1 ILE 139 HA -0.11 0.24 0.93 -0.75 4.18 4.48 2c4dA1 ILE 139 HB -0.11 -0.09 0.13 -0.04 1.89 1.78 2c4dA1 ILE 139 HG12 -0.98 0.01 -0.12 -0.04 1.49 0.36 2c4dA1 ILE 139 HG13 -0.12 0.12 -0.09 -0.04 1.21 1.08 2c4dA1 ILE 139 HG23 -0.21 -0.01 -0.28 -0.04 0.93 0.39 2c4dA1 ILE 139 HD13 -0.42 -0.02 -0.13 -0.04 0.88 0.27 2c4dA1 TYR 140 H 0.36 0.82 0.42 -0.55 8.29 9.34 2c4dA1 TYR 140 HA 0.14 0.23 1.00 -0.75 4.56 5.18 2c4dA1 TYR 140 HB2 0.47 -0.03 0.03 -0.04 3.06 3.49 2c4dA1 TYR 140 HB3 0.20 0.04 -0.11 -0.04 2.98 3.07 2c4dA1 TYR 140 HD2 0.15 0.09 -0.17 -0.04 7.15 7.18 2c4dA1 TYR 140 HE2 -0.07 -0.11 -0.08 -0.04 6.85 6.55 2c4dA1 ILE 141 H 0.27 0.71 0.36 -0.55 8.25 9.05 2c4dA1 ILE 141 HA 0.18 0.44 1.09 -0.75 4.18 5.13 2c4dA1 ILE 141 HB 0.11 0.12 0.07 -0.04 1.89 2.15 2c4dA1 ILE 141 HG12 0.11 0.09 -0.14 -0.04 1.49 1.51 2c4dA1 ILE 141 HG13 0.14 -0.10 -0.50 -0.04 1.21 0.72 2c4dA1 ILE 141 HG23 0.08 -0.04 -0.23 -0.04 0.93 0.69 2c4dA1 ILE 141 HD13 0.08 -0.02 -0.18 -0.04 0.88 0.72 2c4dA1 SER 142 H 0.13 0.58 0.23 -0.55 8.46 8.86 2c4dA1 SER 142 HA 0.20 0.23 0.65 -0.75 4.49 4.81 2c4dA1 SER 142 HB2 0.38 -0.02 -0.05 -0.04 3.95 4.22 2c4dA1 SER 142 HB3 0.20 -0.11 0.10 -0.04 3.93 4.08 2c4dA1 ARG 143 H 0.10 0.24 -0.02 -0.55 8.46 8.23 2c4dA1 ARG 143 HA 0.04 -0.04 0.30 -0.75 4.34 3.88 2c4dA1 ARG 143 HB2 0.04 0.06 0.08 -0.04 1.90 2.04 2c4dA1 ARG 143 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.76 2c4dA1 ARG 143 HG2 -0.02 0.06 -0.13 -0.04 1.67 1.53 2c4dA1 ARG 143 HG3 0.00 -0.04 -0.07 -0.04 1.67 1.52 2c4dA1 ARG 143 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 2c4dA1 ARG 143 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.11 2c4dA1 ASN 144 H -0.02 0.08 0.12 -0.55 8.53 8.16 2c4dA1 ASN 144 HA -0.62 0.16 0.86 -0.75 4.76 4.41 2c4dA1 ASN 144 HB2 -0.06 0.17 -0.03 -0.04 2.88 2.92 2c4dA1 ASN 144 HB3 -0.12 -0.10 -0.07 -0.04 2.79 2.46 2c4dA1 ASN 144 HD21 -0.13 0.34 0.16 -0.04 7.03 7.35 2c4dA1 ASN 144 HD22 0.03 0.32 0.04 -0.04 7.74 8.09 2c4dA1 ASN 145 H -0.31 0.69 0.23 -0.55 8.53 8.59 2c4dA1 ASN 145 HA -0.09 0.08 0.47 -0.75 4.76 4.47 2c4dA1 ASN 145 HB2 -0.10 0.24 0.05 -0.04 2.88 3.03 2c4dA1 ASN 145 HB3 -0.06 -0.03 0.13 -0.04 2.79 2.79 2c4dA1 ASN 145 HD21 -0.01 -0.04 -0.06 -0.04 7.03 6.87 2c4dA1 ASN 145 HD22 -0.02 0.04 -0.12 -0.04 7.74 7.60 2c4dA1 GLY 146 H -0.25 -0.03 -0.33 -0.55 8.43 7.27 2c4dA1 GLY 146 HA2 -0.11 -0.01 0.35 -0.51 4.01 3.72 2c4dA1 GLY 146 HA3 -0.08 0.22 0.63 -0.51 4.01 4.26 2c4dA1 GLY 147 H -0.06 0.15 0.17 -0.55 8.43 8.15 2c4dA1 GLY 147 HA2 -0.02 0.02 0.32 -0.51 4.01 3.82 2c4dA1 GLY 147 HA3 -0.03 0.13 0.32 -0.51 4.01 3.92 2c4dA1 GLY 148 H -0.07 0.06 -0.16 -0.55 8.43 7.72 2c4dA1 GLY 148 HA2 0.13 -0.02 0.21 -0.51 4.01 3.82 2c4dA1 GLY 148 HA3 0.08 0.07 0.41 -0.51 4.01 4.06 2c4dA1 GLN 149 H -0.13 0.30 -0.59 -0.55 8.47 7.51 2c4dA1 GLN 149 HA 0.06 0.18 0.96 -0.75 4.36 4.80 2c4dA1 GLN 149 HB2 -0.05 0.06 0.02 -0.04 2.15 2.14 2c4dA1 GLN 149 HB3 -0.01 -0.02 -0.01 -0.04 2.02 1.94 2c4dA1 GLN 149 HG2 -0.02 0.15 -0.19 -0.04 2.40 2.30 2c4dA1 GLN 149 HG3 -0.01 -0.06 -0.05 -0.04 2.39 2.23 2c4dA1 GLN 149 HE21 0.02 -0.09 -0.04 -0.04 6.97 6.83 2c4dA1 GLN 149 HE22 0.02 0.45 -0.01 -0.04 7.69 8.10 2c4dA1 PHE 150 H 0.20 0.33 0.16 -0.55 8.34 8.48 2c4dA1 PHE 150 HA 0.01 0.18 0.83 -0.75 4.62 4.89 2c4dA1 PHE 150 HB2 -0.01 0.12 0.03 -0.04 3.15 3.26 2c4dA1 PHE 150 HB3 0.02 0.03 -0.14 -0.04 3.06 2.93 2c4dA1 PHE 150 HD2 -0.01 0.17 -0.23 -0.04 7.28 7.17 2c4dA1 PHE 150 HE2 -0.02 0.03 -0.08 -0.04 7.38 7.27 2c4dA1 PHE 150 HZ -0.03 -0.05 -0.06 -0.04 7.32 7.14 2c4dA1 ALA 151 H 0.11 0.50 0.17 -0.55 8.40 8.63 2c4dA1 ALA 151 HA 0.06 0.11 0.33 -0.75 4.34 4.09 2c4dA1 ALA 151 HB3 0.05 -0.04 0.09 -0.04 1.41 1.46 2c4dA1 PRO 152 HA 0.06 0.01 0.49 -0.51 4.44 4.49 2c4dA1 PRO 152 HB2 0.04 0.06 -0.02 -0.04 2.28 2.32 2c4dA1 PRO 152 HB3 0.03 -0.00 0.11 -0.04 2.02 2.11 2c4dA1 PRO 152 HG2 0.03 0.03 0.08 -0.04 2.03 2.12 2c4dA1 PRO 152 HG3 0.03 0.05 0.10 -0.04 2.03 2.16 2c4dA1 PRO 152 HD2 0.04 0.07 0.18 -0.04 3.68 3.94 2c4dA1 PRO 152 HD3 0.04 0.14 0.21 -0.04 3.65 3.99 2c4dA1 ALA 153 H 0.04 0.02 0.13 -0.55 8.40 8.04 2c4dA1 ALA 153 HA 0.21 0.26 0.39 -0.75 4.34 4.45 2c4dA1 ALA 153 HB3 -0.02 -0.04 -0.04 -0.04 1.41 1.27 2c4dA1 GLN 154 H 0.18 0.68 0.44 -0.55 8.47 9.23 2c4dA1 GLN 154 HA 0.13 0.11 0.85 -0.75 4.36 4.70 2c4dA1 GLN 154 HB2 0.08 0.01 0.10 -0.04 2.15 2.30 2c4dA1 GLN 154 HB3 0.06 0.06 0.02 -0.04 2.02 2.12 2c4dA1 GLN 154 HG2 0.05 -0.05 0.01 -0.04 2.40 2.38 2c4dA1 GLN 154 HG3 0.07 0.13 -0.38 -0.04 2.39 2.17 2c4dA1 GLN 154 HE21 0.03 -0.05 -0.01 -0.04 6.97 6.90 2c4dA1 GLN 154 HE22 0.04 0.00 -0.04 -0.04 7.69 7.65 2c4dA1 LEU 155 H 0.08 0.14 0.13 -0.55 8.37 8.17 2c4dA1 LEU 155 HA -0.23 0.09 0.58 -0.75 4.35 4.04 2c4dA1 LEU 155 HB2 -0.05 -0.02 0.08 -0.04 1.64 1.62 2c4dA1 LEU 155 HB3 -0.03 0.03 0.12 -0.04 1.64 1.72 2c4dA1 LEU 155 HG -0.11 -0.08 -0.26 -0.04 1.64 1.15 2c4dA1 LEU 155 HD13 -0.58 0.10 -0.22 -0.04 0.93 0.19 2c4dA1 LEU 155 HD23 -0.07 0.01 -0.06 -0.04 0.89 0.73 2c4dA1 ALA 156 H -0.04 0.65 0.45 -0.55 8.40 8.92 2c4dA1 ALA 156 HA 0.03 0.36 0.95 -0.75 4.34 4.93 2c4dA1 ALA 156 HB3 0.16 -0.06 -0.15 -0.04 1.41 1.33 2c4dA1 LEU 157 H -0.05 0.28 0.16 -0.55 8.37 8.22 2c4dA1 LEU 157 HA 0.04 0.14 0.48 -0.75 4.35 4.26 2c4dA1 LEU 157 HB2 0.26 0.15 -0.13 -0.04 1.64 1.88 2c4dA1 LEU 157 HB3 0.06 -0.07 -0.00 -0.04 1.64 1.59 2c4dA1 LEU 157 HG 0.02 -0.14 -0.26 -0.04 1.64 1.22 2c4dA1 LEU 157 HD13 0.09 0.06 -0.11 -0.04 0.93 0.93 2c4dA1 LEU 157 HD23 0.19 -0.01 -0.16 -0.04 0.89 0.86 2c4dA1 ASN 158 H -0.02 0.23 0.08 -0.55 8.53 8.28 2c4dA1 ASN 158 HA -0.08 0.27 0.65 -0.75 4.76 4.85 2c4dA1 ASN 158 HB2 -0.03 0.06 0.24 -0.04 2.88 3.11 2c4dA1 ASN 158 HB3 -0.03 -0.01 0.14 -0.04 2.79 2.85 2c4dA1 ASN 158 HD21 -0.01 0.00 0.06 -0.04 7.03 7.04 2c4dA1 ASN 158 HD22 -0.01 0.02 0.10 -0.04 7.74 7.81 2c4dA1 ASN 159 H -0.05 0.45 -0.51 -0.55 8.53 7.86 2c4dA1 ASN 159 HA -0.14 0.15 0.59 -0.75 4.76 4.60 2c4dA1 ASN 159 HB2 -0.16 -0.01 -0.29 -0.04 2.88 2.38 2c4dA1 ASN 159 HB3 -0.49 0.02 -0.09 -0.04 2.79 2.20 2c4dA1 ASN 159 HD21 -0.26 0.03 0.03 -0.04 7.03 6.80 2c4dA1 ASN 159 HD22 -0.21 -0.07 0.02 -0.04 7.74 7.44 2c4dA1 PHE 160 H -0.60 0.19 0.08 -0.55 8.34 7.45 2c4dA1 PHE 160 HA -2.19 0.04 0.22 -0.75 4.62 1.95 2c4dA1 PHE 160 HB2 -0.20 0.16 0.04 -0.04 3.15 3.12 2c4dA1 PHE 160 HB3 -0.66 0.02 0.07 -0.04 3.06 2.46 2c4dA1 PHE 160 HD2 -1.26 0.07 -0.25 -0.04 7.28 5.79 2c4dA1 PHE 160 HE2 -0.13 0.02 -0.13 -0.04 7.38 7.09 2c4dA1 PHE 160 HZ -0.03 0.02 -0.33 -0.04 7.32 6.93 2c4dA1 GLY 161 H -0.03 -0.07 -0.69 -0.55 8.43 7.09 2c4dA1 GLY 161 HA2 0.17 0.36 0.41 -0.51 4.01 4.44 2c4dA1 GLY 161 HA3 0.10 -0.08 -0.05 -0.51 4.01 3.48 2c4dA1 TYR 162 H 0.28 0.34 0.39 -0.55 8.29 8.75 2c4dA1 TYR 162 HA 0.20 0.25 0.49 -0.75 4.56 4.75 2c4dA1 TYR 162 HB2 0.16 0.17 0.16 -0.04 3.06 3.52 2c4dA1 TYR 162 HB3 0.09 -0.13 0.13 -0.04 2.98 3.03 2c4dA1 TYR 162 HD2 0.05 0.11 -0.01 -0.04 7.15 7.25 2c4dA1 TYR 162 HE2 -0.00 -0.02 0.06 -0.04 6.85 6.84 2c4dA1 ALA 163 H 0.18 0.61 0.07 -0.55 8.40 8.71 2c4dA1 ALA 163 HA 0.10 0.09 0.52 -0.75 4.34 4.29 2c4dA1 ALA 163 HB3 0.07 -0.02 0.00 -0.04 1.41 1.43 2c4dA1 GLN 164 H 0.15 0.13 -0.49 -0.55 8.47 7.72 2c4dA1 GLN 164 HA 0.03 0.18 0.59 -0.75 4.36 4.40 2c4dA1 GLN 164 HB2 0.27 -0.08 0.01 -0.04 2.15 2.31 2c4dA1 GLN 164 HB3 0.10 -0.01 0.16 -0.04 2.02 2.23 2c4dA1 GLN 164 HG2 -0.01 0.08 0.06 -0.04 2.40 2.49 2c4dA1 GLN 164 HG3 0.03 0.06 -0.17 -0.04 2.39 2.27 2c4dA1 GLN 164 HE21 0.01 0.12 -0.47 -0.04 6.97 6.59 2c4dA1 GLN 164 HE22 0.01 0.03 -0.12 -0.04 7.69 7.57 2c4dA1 GLY 165 H 0.01 0.32 -0.72 -0.55 8.43 7.49 2c4dA1 GLY 165 HA2 -0.14 0.07 0.19 -0.51 4.01 3.62 2c4dA1 GLY 165 HA3 -0.16 0.03 0.30 -0.51 4.01 3.67 2c4dA1 TRP 166 H 0.39 0.28 -0.24 -0.55 7.97 7.86 2c4dA1 TRP 166 HA 0.40 -0.02 0.35 -0.75 4.62 4.60 2c4dA1 TRP 166 HB2 0.11 0.14 -0.31 -0.04 3.23 3.12 2c4dA1 TRP 166 HB3 0.16 0.00 -0.17 -0.04 3.23 3.18 2c4dA1 TRP 166 HD1 -0.06 0.07 -0.35 -0.04 7.22 6.84 2c4dA1 TRP 166 HE1 -0.38 -0.07 -0.00 -0.04 10.20 9.70 2c4dA1 TRP 166 HE3 0.18 0.06 -0.22 -0.04 7.59 7.57 2c4dA1 TRP 166 HZ2 -0.64 -0.04 -0.02 -0.04 7.44 6.70 2c4dA1 TRP 166 HZ3 0.22 0.13 -0.46 -0.04 7.13 6.98 2c4dA1 TRP 166 HH2 0.27 0.04 -0.16 -0.04 7.19 7.30 2c4dA1 ARG 167 H 0.37 0.17 0.17 -0.55 8.46 8.62 2c4dA1 ARG 167 HA 0.06 0.27 0.95 -0.75 4.34 4.86 2c4dA1 ARG 167 HB2 -0.40 -0.09 0.06 -0.04 1.90 1.43 2c4dA1 ARG 167 HB3 -0.10 -0.10 0.02 -0.04 1.80 1.58 2c4dA1 ARG 167 HG2 -0.09 0.33 -0.26 -0.04 1.67 1.61 2c4dA1 ARG 167 HG3 -0.12 -0.06 -0.06 -0.04 1.67 1.40 2c4dA1 ARG 167 HD2 -0.05 -0.08 0.04 -0.04 3.22 3.09 2c4dA1 ARG 167 HD3 -0.30 0.43 -0.12 -0.04 3.22 3.20 2c4dA1 LEU 168 H 0.06 0.29 0.17 -0.55 8.37 8.34 2c4dA1 LEU 168 HA 0.06 0.17 0.26 -0.75 4.35 4.09 2c4dA1 LEU 168 HB2 0.04 0.03 0.10 -0.04 1.64 1.77 2c4dA1 LEU 168 HB3 0.04 0.02 0.06 -0.04 1.64 1.71 2c4dA1 LEU 168 HG 0.09 -0.01 -0.18 -0.04 1.64 1.50 2c4dA1 LEU 168 HD13 0.04 0.04 -0.11 -0.04 0.93 0.86 2c4dA1 LEU 168 HD23 0.05 -0.00 -0.12 -0.04 0.89 0.77 2c4dA1 ASP 169 H -0.04 0.04 -0.21 -0.55 8.40 7.63 2c4dA1 ASP 169 HA -0.01 0.21 0.73 -0.75 4.63 4.81 2c4dA1 ASP 169 HB2 -0.02 -0.02 0.16 -0.04 2.71 2.79 2c4dA1 ASP 169 HB3 -0.01 0.02 0.05 -0.04 2.70 2.73 2c4dA1 ARG 170 H -0.21 0.24 -0.30 -0.55 8.46 7.64 2c4dA1 ARG 170 HA -0.07 0.15 1.07 -0.75 4.34 4.74 2c4dA1 ARG 170 HB2 -0.98 -0.00 0.05 -0.04 1.90 0.93 2c4dA1 ARG 170 HB3 -0.43 -0.01 -0.02 -0.04 1.80 1.30 2c4dA1 ARG 170 HG2 -0.08 0.03 -0.04 -0.04 1.67 1.54 2c4dA1 ARG 170 HG3 -0.15 -0.10 -0.37 -0.04 1.67 1.01 2c4dA1 ARG 170 HD2 -0.08 -0.01 -0.05 -0.04 3.22 3.03 2c4dA1 ARG 170 HD3 -0.19 0.05 -0.03 -0.04 3.22 3.01 2c4dA1 HIS 171 H -0.15 0.42 0.24 -0.55 8.41 8.37 2c4dA1 HIS 171 HA 0.16 0.36 0.95 -0.75 4.63 5.35 2c4dA1 HIS 171 HB2 0.35 -0.08 -0.05 -0.04 3.26 3.44 2c4dA1 HIS 171 HB3 0.21 0.10 0.01 -0.04 3.20 3.48 2c4dA1 HIS 171 HD2 -0.05 0.35 -0.50 -0.04 6.97 6.72 2c4dA1 HIS 171 HE1 -0.27 0.45 0.06 -0.04 7.75 7.94 2c4dA1 LEU 172 H 0.53 0.40 0.24 -0.55 8.37 9.00 2c4dA1 LEU 172 HA 0.11 0.18 0.91 -0.75 4.35 4.80 2c4dA1 LEU 172 HB2 0.31 -0.04 0.09 -0.04 1.64 1.96 2c4dA1 LEU 172 HB3 0.20 -0.01 0.02 -0.04 1.64 1.81 2c4dA1 LEU 172 HG 0.10 0.06 -0.38 -0.04 1.64 1.38 2c4dA1 LEU 172 HD13 -0.13 0.03 -0.02 -0.04 0.93 0.76 2c4dA1 LEU 172 HD23 0.01 0.00 0.07 -0.04 0.89 0.93 2c4dA1 ARG 173 H -0.17 0.28 0.24 -0.55 8.46 8.25 2c4dA1 ARG 173 HA 0.05 0.20 0.97 -0.75 4.34 4.80 2c4dA1 ARG 173 HB2 -0.48 -0.00 -0.06 -0.04 1.90 1.31 2c4dA1 ARG 173 HB3 -0.94 0.03 -0.11 -0.04 1.80 0.74 2c4dA1 ARG 173 HG2 -0.67 -0.05 -0.05 -0.04 1.67 0.86 2c4dA1 ARG 173 HG3 -0.09 0.10 -0.31 -0.04 1.67 1.33 2c4dA1 ARG 173 HD2 -0.99 0.01 -0.09 -0.04 3.22 2.11 2c4dA1 ARG 173 HD3 -0.69 -0.01 -0.08 -0.04 3.22 2.39 2c4dA1 PHE 174 H 0.08 0.35 0.28 -0.55 8.34 8.49 2c4dA1 PHE 174 HA 0.05 0.23 0.94 -0.75 4.62 5.09 2c4dA1 PHE 174 HB2 0.04 0.03 0.07 -0.04 3.15 3.24 2c4dA1 PHE 174 HB3 0.03 0.05 0.01 -0.04 3.06 3.11 2c4dA1 PHE 174 HD2 0.16 0.09 -0.15 -0.04 7.28 7.34 2c4dA1 PHE 174 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.30 2c4dA1 PHE 174 HZ -0.04 0.35 0.13 -0.04 7.32 7.72 2c4dA1 LEU 175 H 0.09 0.62 0.33 -0.55 8.37 8.87 2c4dA1 LEU 175 HA 0.10 0.33 0.72 -0.75 4.35 4.75 2c4dA1 LEU 175 HB2 -0.01 -0.07 0.12 -0.04 1.64 1.64 2c4dA1 LEU 175 HB3 0.09 -0.03 -0.06 -0.04 1.64 1.60 2c4dA1 LEU 175 HG 0.28 -0.03 -0.37 -0.04 1.64 1.48 2c4dA1 LEU 175 HD13 0.18 -0.01 -0.19 -0.04 0.93 0.87 2c4dA1 LEU 175 HD23 0.15 0.04 -0.14 -0.04 0.89 0.90 2c4dA1 ALA 176 H 0.07 0.70 0.26 -0.55 8.40 8.89 2c4dA1 ALA 176 HA 0.05 0.29 0.57 -0.75 4.34 4.50 2c4dA1 ALA 176 HB3 0.04 0.02 -0.11 -0.04 1.41 1.32 2c4dA1 ASP 177 H 0.04 0.41 0.11 -0.55 8.40 8.41 2c4dA1 ASP 177 HA 0.05 0.10 0.81 -0.75 4.63 4.84 2c4dA1 ASP 177 HB2 0.03 0.07 -0.05 -0.04 2.71 2.72 2c4dA1 ASP 177 HB3 0.02 0.32 0.26 -0.04 2.70 3.26 2c4dA1 VAL 178 H 0.06 0.21 0.24 -0.55 8.24 8.21 2c4dA1 VAL 178 HA 0.04 0.08 0.89 -0.75 4.13 4.38 2c4dA1 VAL 178 HB 0.17 -0.03 0.12 -0.04 2.12 2.34 2c4dA1 VAL 178 HG13 0.18 0.04 -0.23 -0.04 0.97 0.92 2c4dA1 VAL 178 HG23 0.12 0.03 -0.04 -0.04 0.95 1.01 2c4dA1 THR 179 H 0.03 0.02 0.03 -0.55 8.28 7.80 2c4dA1 THR 179 HA -0.02 0.24 0.82 -0.75 4.39 4.69 2c4dA1 THR 179 HB 0.01 0.11 0.10 -0.04 4.32 4.50 2c4dA1 THR 179 HG23 0.04 0.01 -0.08 -0.04 1.22 1.16 2c4dA1 GLY 180 H 0.00 0.02 -0.11 -0.55 8.43 7.80 2c4dA1 GLY 180 HA2 -0.00 0.16 0.27 -0.51 4.01 3.92 2c4dA1 GLY 180 HA3 -0.01 0.21 0.52 -0.51 4.01 4.22 2c4dA1 ASP 181 H 0.01 0.03 -0.28 -0.55 8.40 7.60 2c4dA1 ASP 181 HA 0.00 0.22 0.64 -0.75 4.63 4.73 2c4dA1 ASP 181 HB2 0.00 0.05 0.15 -0.04 2.71 2.87 2c4dA1 ASP 181 HB3 0.00 0.06 0.07 -0.04 2.70 2.79 2c4dA1 GLY 182 H 0.01 0.02 -0.43 -0.55 8.43 7.48 2c4dA1 GLY 182 HA2 0.01 0.26 0.28 -0.51 4.01 4.05 2c4dA1 GLY 182 HA3 0.01 0.11 0.39 -0.51 4.01 4.01 2c4dA1 LEU 183 H 0.01 0.02 -0.55 -0.55 8.37 7.30 2c4dA1 LEU 183 HA 0.02 0.12 0.69 -0.75 4.35 4.42 2c4dA1 LEU 183 HB2 0.02 -0.07 0.02 -0.04 1.64 1.57 2c4dA1 LEU 183 HB3 0.01 0.01 -0.04 -0.04 1.64 1.57 2c4dA1 LEU 183 HG -0.00 0.11 -0.13 -0.04 1.64 1.58 2c4dA1 LEU 183 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 2c4dA1 LEU 183 HD23 -0.01 0.05 -0.17 -0.04 0.89 0.72 2c4dA1 LEU 184 H 0.05 0.15 0.09 -0.55 8.37 8.11 2c4dA1 LEU 184 HA 0.07 0.04 0.09 -0.75 4.35 3.80 2c4dA1 LEU 184 HB2 0.09 -0.06 -0.01 -0.04 1.64 1.62 2c4dA1 LEU 184 HB3 0.09 -0.01 -0.15 -0.04 1.64 1.52 2c4dA1 LEU 184 HG 0.04 0.05 -0.06 -0.04 1.64 1.63 2c4dA1 LEU 184 HD13 0.03 -0.03 -0.17 -0.04 0.93 0.71 2c4dA1 LEU 184 HD23 0.03 0.00 -0.20 -0.04 0.89 0.69 2c4dA1 ASP 185 H 0.10 0.64 0.29 -0.55 8.40 8.88 2c4dA1 ASP 185 HA 0.28 0.15 0.87 -0.75 4.63 5.18 2c4dA1 ASP 185 HB2 0.09 0.02 0.06 -0.04 2.71 2.83 2c4dA1 ASP 185 HB3 0.12 0.18 0.09 -0.04 2.70 3.05 2c4dA1 VAL 186 H -0.07 0.47 0.27 -0.55 8.24 8.36 2c4dA1 VAL 186 HA -0.13 0.33 0.80 -0.75 4.13 4.38 2c4dA1 VAL 186 HB -0.51 -0.10 0.08 -0.04 2.12 1.55 2c4dA1 VAL 186 HG13 -0.95 0.01 -0.21 -0.04 0.97 -0.22 2c4dA1 VAL 186 HG23 -0.96 0.02 -0.06 -0.04 0.95 -0.09 2c4dA1 VAL 187 H -0.01 0.38 0.09 -0.55 8.24 8.15 2c4dA1 VAL 187 HA -0.08 0.29 0.88 -0.75 4.13 4.48 2c4dA1 VAL 187 HB 0.01 -0.06 0.04 -0.04 2.12 2.07 2c4dA1 VAL 187 HG13 -0.36 0.01 -0.21 -0.04 0.97 0.37 2c4dA1 VAL 187 HG23 -0.02 0.02 -0.24 -0.04 0.95 0.67 2c4dA1 GLY 188 H 0.06 0.39 -0.07 -0.55 8.43 8.27 2c4dA1 GLY 188 HA2 0.21 0.28 1.06 -0.51 4.01 5.05 2c4dA1 GLY 188 HA3 0.22 -0.06 0.28 -0.51 4.01 3.94 2c4dA1 PHE 189 H 0.72 0.39 0.10 -0.55 8.34 8.99 2c4dA1 PHE 189 HA 0.21 0.04 0.77 -0.75 4.62 4.87 2c4dA1 PHE 189 HB2 0.26 -0.13 0.31 -0.04 3.15 3.55 2c4dA1 PHE 189 HB3 0.14 0.19 0.16 -0.04 3.06 3.51 2c4dA1 PHE 189 HD2 0.14 0.09 -0.09 -0.04 7.28 7.38 2c4dA1 PHE 189 HE2 -0.58 -0.04 -0.18 -0.04 7.38 6.54 2c4dA1 PHE 189 HZ -0.50 0.01 -0.16 -0.04 7.32 6.62 2c4dA1 GLY 190 H 0.45 0.23 0.08 -0.55 8.43 8.64 2c4dA1 GLY 190 HA2 -1.34 0.03 0.33 -0.51 4.01 2.52 2c4dA1 GLY 190 HA3 -0.47 -0.12 0.35 -0.51 4.01 3.26 2c4dA1 GLU 191 H -0.55 0.06 0.12 -0.55 8.60 7.69 2c4dA1 GLU 191 HA -0.05 0.13 0.42 -0.75 4.29 4.04 2c4dA1 GLU 191 HB2 -0.30 0.08 0.10 -0.04 2.09 1.92 2c4dA1 GLU 191 HB3 -0.17 -0.08 0.15 -0.04 1.99 1.85 2c4dA1 GLU 191 HG2 -0.05 0.03 -0.01 -0.04 2.34 2.27 2c4dA1 GLU 191 HG3 -0.02 -0.00 -0.19 -0.04 2.34 2.08 2c4dA1 ASN 192 H -0.05 -0.09 0.05 -0.55 8.53 7.89 2c4dA1 ASN 192 HA 0.00 0.24 0.54 -0.75 4.76 4.79 2c4dA1 ASN 192 HB2 -0.02 -0.10 0.10 -0.04 2.88 2.82 2c4dA1 ASN 192 HB3 -0.02 0.06 -0.02 -0.04 2.79 2.76 2c4dA1 ASN 192 HD21 -0.02 0.04 -0.02 -0.04 7.03 6.98 2c4dA1 ASN 192 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 2c4dA1 GLN 193 H -0.05 -0.09 0.07 -0.55 8.47 7.85 2c4dA1 GLN 193 HA -0.14 0.29 0.92 -0.75 4.36 4.67 2c4dA1 GLN 193 HB2 -1.32 -0.07 -0.12 -0.04 2.15 0.60 2c4dA1 GLN 193 HB3 -0.50 0.01 0.07 -0.04 2.02 1.56 2c4dA1 GLN 193 HG2 -0.18 -0.10 0.02 -0.04 2.40 2.09 2c4dA1 GLN 193 HG3 -0.45 0.00 -0.01 -0.04 2.39 1.88 2c4dA1 GLN 193 HE21 -0.06 0.06 -0.09 -0.04 6.97 6.85 2c4dA1 GLN 193 HE22 -0.06 -0.04 -0.07 -0.04 7.69 7.48 2c4dA1 VAL 194 H -0.18 0.61 0.37 -0.55 8.24 8.49 2c4dA1 VAL 194 HA -0.01 0.17 0.88 -0.75 4.13 4.41 2c4dA1 VAL 194 HB -0.26 -0.14 0.20 -0.04 2.12 1.88 2c4dA1 VAL 194 HG13 -0.69 0.01 -0.27 -0.04 0.97 -0.03 2c4dA1 VAL 194 HG23 -0.15 0.05 -0.07 -0.04 0.95 0.74 2c4dA1 TYR 195 H 0.45 0.68 0.26 -0.55 8.29 9.12 2c4dA1 TYR 195 HA 0.05 0.20 0.92 -0.75 4.56 4.97 2c4dA1 TYR 195 HB2 0.42 -0.01 0.00 -0.04 3.06 3.43 2c4dA1 TYR 195 HB3 0.17 -0.11 0.05 -0.04 2.98 3.06 2c4dA1 TYR 195 HD2 0.18 0.06 -0.10 -0.04 7.15 7.25 2c4dA1 TYR 195 HE2 -0.03 -0.02 -0.01 -0.04 6.85 6.75 2c4dA1 ILE 196 H 0.27 0.24 0.33 -0.55 8.25 8.54 2c4dA1 ILE 196 HA 0.08 0.30 0.89 -0.75 4.18 4.70 2c4dA1 ILE 196 HB 0.13 0.12 0.14 -0.04 1.89 2.24 2c4dA1 ILE 196 HG12 0.02 -0.05 -0.30 -0.04 1.49 1.12 2c4dA1 ILE 196 HG13 0.22 0.09 -0.03 -0.04 1.21 1.45 2c4dA1 ILE 196 HG23 0.13 -0.01 -0.14 -0.04 0.93 0.87 2c4dA1 ILE 196 HD13 0.01 0.01 0.08 -0.04 0.88 0.94 2c4dA1 ALA 197 H 0.05 0.52 0.23 -0.55 8.40 8.65 2c4dA1 ALA 197 HA 0.17 0.26 0.35 -0.75 4.34 4.37 2c4dA1 ALA 197 HB3 0.13 -0.01 0.02 -0.04 1.41 1.52 2c4dA1 ARG 198 H 0.15 0.28 0.04 -0.55 8.46 8.39 2c4dA1 ARG 198 HA 0.14 -0.00 0.47 -0.75 4.34 4.20 2c4dA1 ARG 198 HB2 0.10 0.06 0.09 -0.04 1.90 2.10 2c4dA1 ARG 198 HB3 0.09 0.00 0.03 -0.04 1.80 1.88 2c4dA1 ARG 198 HG2 0.07 0.03 0.02 -0.04 1.67 1.74 2c4dA1 ARG 198 HG3 0.08 -0.04 0.02 -0.04 1.67 1.69 2c4dA1 ARG 198 HD2 0.05 0.08 0.00 -0.04 3.22 3.31 2c4dA1 ARG 198 HD3 0.05 -0.00 -0.01 -0.04 3.22 3.21 2c4dA1 ASN 199 H 0.14 0.12 0.17 -0.55 8.53 8.40 2c4dA1 ASN 199 HA -0.15 0.11 0.64 -0.75 4.76 4.61 2c4dA1 ASN 199 HB2 0.20 0.29 0.06 -0.04 2.88 3.38 2c4dA1 ASN 199 HB3 0.04 -0.07 -0.00 -0.04 2.79 2.72 2c4dA1 ASN 199 HD21 -0.04 0.19 0.17 -0.04 7.03 7.30 2c4dA1 ASN 199 HD22 0.07 0.25 0.08 -0.04 7.74 8.10 2c4dA1 SER 200 H -0.20 0.71 0.40 -0.55 8.46 8.82 2c4dA1 SER 200 HA -0.03 0.16 0.56 -0.75 4.49 4.43 2c4dA1 SER 200 HB2 -0.08 -0.06 0.02 -0.04 3.95 3.79 2c4dA1 SER 200 HB3 -0.03 0.02 0.12 -0.04 3.93 4.00 2c4dA1 GLY 201 H -0.11 0.07 -0.51 -0.55 8.43 7.34 2c4dA1 GLY 201 HA2 -0.07 0.08 0.35 -0.51 4.01 3.86 2c4dA1 GLY 201 HA3 -0.05 0.11 0.37 -0.51 4.01 3.93 2c4dA1 ASN 202 H -0.13 -0.06 -0.37 -0.55 8.53 7.43 2c4dA1 ASN 202 HA -0.05 0.20 0.77 -0.75 4.76 4.92 2c4dA1 ASN 202 HB2 -0.04 -0.01 0.11 -0.04 2.88 2.91 2c4dA1 ASN 202 HB3 -0.04 0.11 -0.17 -0.04 2.79 2.65 2c4dA1 ASN 202 HD21 -0.04 -0.01 -0.13 -0.04 7.03 6.81 2c4dA1 ASN 202 HD22 -0.03 0.01 -0.05 -0.04 7.74 7.63 2c4dA1 GLY 203 H -0.15 0.11 -0.05 -0.55 8.43 7.80 2c4dA1 GLY 203 HA2 -0.12 -0.04 0.24 -0.51 4.01 3.57 2c4dA1 GLY 203 HA3 -0.05 0.13 0.60 -0.51 4.01 4.18 2c4dA1 THR 204 H -0.30 0.02 -0.01 -0.55 8.28 7.44 2c4dA1 THR 204 HA -0.09 0.21 0.65 -0.75 4.39 4.40 2c4dA1 THR 204 HB -0.02 0.11 0.06 -0.04 4.32 4.43 2c4dA1 THR 204 HG23 -0.02 0.04 -0.13 -0.04 1.22 1.07 2c4dA1 PHE 205 H 0.15 0.69 0.26 -0.55 8.34 8.89 2c4dA1 PHE 205 HA 0.02 0.13 1.02 -0.75 4.62 5.04 2c4dA1 PHE 205 HB2 0.04 -0.04 -0.06 -0.04 3.15 3.05 2c4dA1 PHE 205 HB3 0.05 0.07 -0.16 -0.04 3.06 2.98 2c4dA1 PHE 205 HD2 -0.00 0.07 -0.35 -0.04 7.28 6.96 2c4dA1 PHE 205 HE2 -0.03 0.10 -0.12 -0.04 7.38 7.28 2c4dA1 PHE 205 HZ -0.03 -0.01 -0.17 -0.04 7.32 7.07 2c4dA1 GLN 206 H 0.15 0.55 0.22 -0.55 8.47 8.85 2c4dA1 GLN 206 HA 0.08 0.07 0.55 -0.75 4.36 4.31 2c4dA1 GLN 206 HB2 0.10 -0.10 0.09 -0.04 2.15 2.20 2c4dA1 GLN 206 HB3 0.07 0.06 0.09 -0.04 2.02 2.20 2c4dA1 GLN 206 HG2 0.04 0.01 0.02 -0.04 2.40 2.43 2c4dA1 GLN 206 HG3 0.06 -0.02 0.00 -0.04 2.39 2.39 2c4dA1 GLN 206 HE21 0.04 0.00 -0.05 -0.04 6.97 6.91 2c4dA1 GLN 206 HE22 0.03 0.01 -0.12 -0.04 7.69 7.57 2c4dA1 PRO 207 HA 0.06 -0.08 0.32 -0.51 4.44 4.23 2c4dA1 PRO 207 HB2 0.05 0.11 0.08 -0.04 2.28 2.47 2c4dA1 PRO 207 HB3 0.03 -0.03 0.14 -0.04 2.02 2.13 2c4dA1 PRO 207 HG2 0.04 0.03 0.12 -0.04 2.03 2.17 2c4dA1 PRO 207 HG3 0.04 0.02 0.14 -0.04 2.03 2.18 2c4dA1 PRO 207 HD2 0.05 0.09 0.21 -0.04 3.68 3.99 2c4dA1 PRO 207 HD3 0.05 0.13 0.27 -0.04 3.65 4.06 2c4dA1 ALA 208 H 0.02 -0.04 0.16 -0.55 8.40 7.99 2c4dA1 ALA 208 HA 0.19 0.36 0.64 -0.75 4.34 4.77 2c4dA1 ALA 208 HB3 -0.06 -0.06 0.08 -0.04 1.41 1.33 2c4dA1 GLN 209 H 0.27 0.14 0.28 -0.55 8.47 8.61 2c4dA1 GLN 209 HA 0.13 0.07 0.68 -0.75 4.36 4.48 2c4dA1 GLN 209 HB2 0.12 -0.06 0.12 -0.04 2.15 2.29 2c4dA1 GLN 209 HB3 0.08 0.05 0.03 -0.04 2.02 2.15 2c4dA1 GLN 209 HG2 0.08 -0.02 0.01 -0.04 2.40 2.43 2c4dA1 GLN 209 HG3 0.10 0.28 -0.46 -0.04 2.39 2.27 2c4dA1 GLN 209 HE21 0.06 -0.01 -0.02 -0.04 6.97 6.96 2c4dA1 GLN 209 HE22 0.07 0.02 -0.01 -0.04 7.69 7.72 2c4dA1 ALA 210 H 0.04 0.12 0.12 -0.55 8.40 8.13 2c4dA1 ALA 210 HA -0.29 0.07 0.54 -0.75 4.34 3.90 2c4dA1 ALA 210 HB3 -0.28 -0.01 0.06 -0.04 1.41 1.14 2c4dA1 VAL 211 H -0.15 0.45 0.44 -0.55 8.24 8.42 2c4dA1 VAL 211 HA 0.02 0.19 1.01 -0.75 4.13 4.60 2c4dA1 VAL 211 HB 0.19 -0.12 0.02 -0.04 2.12 2.17 2c4dA1 VAL 211 HG13 0.14 0.06 -0.11 -0.04 0.97 1.02 2c4dA1 VAL 211 HG23 -0.21 0.00 -0.15 -0.04 0.95 0.55 2c4dA1 VAL 212 H -0.14 0.17 0.28 -0.55 8.24 8.01 2c4dA1 VAL 212 HA -0.02 0.20 0.55 -0.75 4.13 4.10 2c4dA1 VAL 212 HB -0.10 -0.04 0.03 -0.04 2.12 1.98 2c4dA1 VAL 212 HG13 0.08 -0.03 -0.22 -0.04 0.97 0.76 2c4dA1 VAL 212 HG23 -0.05 0.03 -0.25 -0.04 0.95 0.63 2c4dA1 ASN 213 H -0.03 0.21 0.04 -0.55 8.53 8.20 2c4dA1 ASN 213 HA -0.07 0.23 1.05 -0.75 4.76 5.22 2c4dA1 ASN 213 HB2 -0.05 -0.05 0.05 -0.04 2.88 2.79 2c4dA1 ASN 213 HB3 -0.03 -0.00 0.21 -0.04 2.79 2.93 2c4dA1 ASN 213 HD21 -0.02 0.02 0.02 -0.04 7.03 7.00 2c4dA1 ASN 213 HD22 -0.02 -0.03 0.07 -0.04 7.74 7.71 2c4dA1 ASN 214 H -0.03 0.44 -0.25 -0.55 8.53 8.14 2c4dA1 ASN 214 HA -0.03 0.31 0.54 -0.75 4.76 4.83 2c4dA1 ASN 214 HB2 -0.12 -0.02 -0.46 -0.04 2.88 2.24 2c4dA1 ASN 214 HB3 -0.36 -0.02 -0.17 -0.04 2.79 2.19 2c4dA1 ASN 214 HD21 -0.15 -0.02 0.01 -0.04 7.03 6.83 2c4dA1 ASN 214 HD22 -0.13 -0.01 -0.03 -0.04 7.74 7.53 2c4dA1 PHE 215 H -0.38 0.11 0.12 -0.55 8.34 7.64 2c4dA1 PHE 215 HA -2.24 -0.01 0.24 -0.75 4.62 1.86 2c4dA1 PHE 215 HB2 -0.15 0.15 -0.20 -0.04 3.15 2.91 2c4dA1 PHE 215 HB3 -0.27 0.03 0.08 -0.04 3.06 2.86 2c4dA1 PHE 215 HD2 -1.15 0.05 -0.20 -0.04 7.28 5.94 2c4dA1 PHE 215 HE2 -0.17 -0.00 -0.24 -0.04 7.38 6.93 2c4dA1 PHE 215 HZ 0.02 -0.09 -0.52 -0.04 7.32 6.70 2c4dA1 CYS 216 H 0.17 0.23 -0.58 -0.55 8.50 7.77 2c4dA1 CYS 216 HA 0.27 0.33 0.82 -0.75 4.58 5.24 2c4dA1 CYS 216 HB2 0.11 -0.05 -0.40 -0.04 2.97 2.59 2c4dA1 CYS 216 HB3 0.14 0.10 -0.12 -0.04 2.97 3.06 2c4dA1 ILE 217 H 0.19 0.35 0.19 -0.55 8.25 8.43 2c4dA1 ILE 217 HA 0.20 0.10 0.48 -0.75 4.18 4.20 2c4dA1 ILE 217 HB 0.16 0.24 0.23 -0.04 1.89 2.48 2c4dA1 ILE 217 HG12 0.07 -0.06 -0.09 -0.04 1.49 1.36 2c4dA1 ILE 217 HG13 0.10 -0.05 0.01 -0.04 1.21 1.23 2c4dA1 ILE 217 HG23 0.12 0.01 0.15 -0.04 0.93 1.17 2c4dA1 ILE 217 HD13 0.04 -0.02 0.08 -0.04 0.88 0.94 2c4dA1 GLY 218 H 0.08 0.62 0.16 -0.55 8.43 8.75 2c4dA1 GLY 218 HA2 0.04 0.11 0.78 -0.51 4.01 4.43 2c4dA1 GLY 218 HA3 0.03 0.00 0.36 -0.51 4.01 3.90 2c4dA1 ALA 219 H 0.12 0.16 -0.90 -0.55 8.40 7.23 2c4dA1 ALA 219 HA 0.04 0.07 0.30 -0.75 4.34 3.99 2c4dA1 ALA 219 HB3 0.03 0.03 -0.09 -0.04 1.41 1.34 2c4dA1 GLY 220 H 0.05 0.16 0.02 -0.55 8.43 8.11 2c4dA1 GLY 220 HA2 -0.01 0.02 0.34 -0.51 4.01 3.85 2c4dA1 GLY 220 HA3 0.26 0.10 0.83 -0.51 4.01 4.69 2c4dA1 GLY 221 H 0.08 0.03 0.00 -0.55 8.43 7.99 2c4dA1 GLY 221 HA2 0.05 0.20 0.37 -0.51 4.01 4.12 2c4dA1 GLY 221 HA3 -0.06 -0.00 0.52 -0.51 4.01 3.95 2c4dA1 TRP 222 H 0.36 0.78 -0.18 -0.55 7.97 8.39 2c4dA1 TRP 222 HA 0.25 0.03 0.53 -0.75 4.62 4.68 2c4dA1 TRP 222 HB2 0.13 -0.06 -0.60 -0.04 3.23 2.66 2c4dA1 TRP 222 HB3 0.17 0.14 -0.24 -0.04 3.23 3.26 2c4dA1 TRP 222 HD1 -0.05 0.07 -0.23 -0.04 7.22 6.97 2c4dA1 TRP 222 HE1 -0.41 -0.08 0.03 -0.04 10.20 9.70 2c4dA1 TRP 222 HE3 0.23 0.33 -0.12 -0.04 7.59 7.98 2c4dA1 TRP 222 HZ2 -0.49 -0.07 -0.06 -0.04 7.44 6.78 2c4dA1 TRP 222 HZ3 0.26 0.12 -0.52 -0.04 7.13 6.95 2c4dA1 TRP 222 HH2 0.33 -0.03 -0.37 -0.04 7.19 7.09 2c4dA1 THR 223 H 0.62 0.15 0.17 -0.55 8.28 8.68 2c4dA1 THR 223 HA 0.15 0.34 1.01 -0.75 4.39 5.14 2c4dA1 THR 223 HB 0.01 -0.04 0.14 -0.04 4.32 4.39 2c4dA1 THR 223 HG23 0.07 0.07 -0.10 -0.04 1.22 1.22 2c4dA1 ILE 224 H 0.07 0.30 0.11 -0.55 8.25 8.18 2c4dA1 ILE 224 HA 0.09 0.14 0.33 -0.75 4.18 3.99 2c4dA1 ILE 224 HB 0.03 -0.01 0.08 -0.04 1.89 1.95 2c4dA1 ILE 224 HG12 0.06 0.02 -0.24 -0.04 1.49 1.30 2c4dA1 ILE 224 HG13 0.03 0.02 -0.37 -0.04 1.21 0.85 2c4dA1 ILE 224 HG23 0.04 0.01 -0.07 -0.04 0.93 0.87 2c4dA1 ILE 224 HD13 0.09 0.00 -0.26 -0.04 0.88 0.67 2c4dA1 SER 225 H -0.01 0.04 -0.14 -0.55 8.46 7.80 2c4dA1 SER 225 HA -0.00 0.15 0.40 -0.75 4.49 4.29 2c4dA1 SER 225 HB2 -0.02 0.01 0.10 -0.04 3.95 3.99 2c4dA1 SER 225 HB3 -0.01 0.02 0.08 -0.04 3.93 3.97 2c4dA1 ALA 226 H -0.17 0.06 -0.50 -0.55 8.40 7.25 2c4dA1 ALA 226 HA -0.10 0.16 1.12 -0.75 4.34 4.77 2c4dA1 ALA 226 HB3 -0.60 -0.01 -0.02 -0.04 1.41 0.74 2c4dA1 HIS 227 H -0.02 0.54 0.04 -0.55 8.41 8.43 2c4dA1 HIS 227 HA 0.22 0.48 0.92 -0.75 4.63 5.50 2c4dA1 HIS 227 HB2 0.34 -0.05 0.22 -0.04 3.26 3.73 2c4dA1 HIS 227 HB3 -0.03 -0.01 0.01 -0.04 3.20 3.13 2c4dA1 HIS 227 HD2 -0.06 0.25 -0.25 -0.04 6.97 6.86 2c4dA1 HIS 227 HE1 -0.13 0.08 0.09 -0.04 7.75 7.75 2c4dA1 PRO 228 HA 0.20 0.07 0.42 -0.51 4.44 4.63 2c4dA1 PRO 228 HB2 0.21 -0.02 -0.06 -0.04 2.28 2.36 2c4dA1 PRO 228 HB3 0.12 0.03 0.09 -0.04 2.02 2.22 2c4dA1 PRO 228 HG2 -0.07 0.00 0.02 -0.04 2.03 1.94 2c4dA1 PRO 228 HG3 0.07 0.04 -0.01 -0.04 2.03 2.10 2c4dA1 PRO 228 HD2 0.31 0.20 0.27 -0.04 3.68 4.41 2c4dA1 PRO 228 HD3 0.17 0.20 -0.30 -0.04 3.65 3.68 2c4dA1 ARG 229 H 0.11 0.23 0.23 -0.55 8.46 8.48 2c4dA1 ARG 229 HA 0.00 0.13 1.04 -0.75 4.34 4.75 2c4dA1 ARG 229 HB2 -0.40 -0.02 0.07 -0.04 1.90 1.50 2c4dA1 ARG 229 HB3 -0.81 -0.01 -0.11 -0.04 1.80 0.83 2c4dA1 ARG 229 HG2 -0.72 -0.11 -0.08 -0.04 1.67 0.73 2c4dA1 ARG 229 HG3 -0.15 0.11 -0.25 -0.04 1.67 1.35 2c4dA1 ARG 229 HD2 -0.82 -0.04 -0.03 -0.04 3.22 2.28 2c4dA1 ARG 229 HD3 -0.56 0.00 -0.02 -0.04 3.22 2.60 2c4dA1 VAL 230 H -0.11 0.73 0.33 -0.55 8.24 8.64 2c4dA1 VAL 230 HA 0.04 0.18 0.98 -0.75 4.13 4.57 2c4dA1 VAL 230 HB 0.08 -0.01 0.06 -0.04 2.12 2.21 2c4dA1 VAL 230 HG13 0.21 -0.01 -0.16 -0.04 0.97 0.97 2c4dA1 VAL 230 HG23 -0.00 -0.00 -0.25 -0.04 0.95 0.66 2c4dA1 VAL 231 H -0.14 0.23 0.11 -0.55 8.24 7.89 2c4dA1 VAL 231 HA -0.18 0.32 0.90 -0.75 4.13 4.41 2c4dA1 VAL 231 HB -0.40 -0.02 0.05 -0.04 2.12 1.70 2c4dA1 VAL 231 HG13 -0.09 0.01 -0.20 -0.04 0.97 0.64 2c4dA1 VAL 231 HG23 -0.65 -0.01 -0.27 -0.04 0.95 -0.02 2c4dA1 ALA 232 H -0.04 0.55 0.11 -0.55 8.40 8.47 2c4dA1 ALA 232 HA 0.01 0.14 0.68 -0.75 4.34 4.42 2c4dA1 ALA 232 HB3 0.02 0.04 -0.24 -0.04 1.41 1.19 2c4dA1 ASP 233 H 0.01 0.25 0.08 -0.55 8.40 8.19 2c4dA1 ASP 233 HA 0.00 0.12 0.85 -0.75 4.63 4.86 2c4dA1 ASP 233 HB2 0.00 0.12 0.01 -0.04 2.71 2.80 2c4dA1 ASP 233 HB3 0.01 0.06 0.17 -0.04 2.70 2.89 2c4dA1 LEU 234 H 0.00 0.14 0.25 -0.55 8.37 8.21 2c4dA1 LEU 234 HA 0.00 0.08 0.84 -0.75 4.35 4.51 2c4dA1 LEU 234 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.58 2c4dA1 LEU 234 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.60 2c4dA1 LEU 234 HG 0.03 0.10 -0.22 -0.04 1.64 1.52 2c4dA1 LEU 234 HD13 0.08 0.00 -0.08 -0.04 0.93 0.89 2c4dA1 LEU 234 HD23 0.14 0.00 -0.14 -0.04 0.89 0.84 2c4dA1 THR 235 H -0.02 -0.14 0.10 -0.55 8.28 7.67 2c4dA1 THR 235 HA -0.05 0.23 0.64 -0.75 4.39 4.45 2c4dA1 THR 235 HB -0.03 0.11 0.08 -0.04 4.32 4.44 2c4dA1 THR 235 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.10 2c4dA1 GLY 236 H -0.02 -0.23 0.13 -0.55 8.43 7.76 2c4dA1 GLY 236 HA2 -0.02 0.16 0.28 -0.51 4.01 3.93 2c4dA1 GLY 236 HA3 -0.02 0.33 0.73 -0.51 4.01 4.54 2c4dA1 ASP 237 H -0.02 -0.09 0.11 -0.55 8.40 7.85 2c4dA1 ASP 237 HA -0.02 0.33 0.79 -0.75 4.63 4.98 2c4dA1 ASP 237 HB2 -0.02 0.08 0.15 -0.04 2.71 2.88 2c4dA1 ASP 237 HB3 -0.03 0.06 -0.04 -0.04 2.70 2.65 2c4dA1 ARG 238 H -0.01 0.07 -0.24 -0.55 8.46 7.72 2c4dA1 ARG 238 HA -0.00 -0.02 0.23 -0.75 4.34 3.80 2c4dA1 ARG 238 HB2 -0.01 0.23 0.05 -0.04 1.90 2.13 2c4dA1 ARG 238 HB3 -0.00 0.02 0.06 -0.04 1.80 1.83 2c4dA1 ARG 238 HG2 -0.00 -0.08 0.01 -0.04 1.67 1.57 2c4dA1 ARG 238 HG3 -0.01 0.01 -0.16 -0.04 1.67 1.47 2c4dA1 ARG 238 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.16 2c4dA1 ARG 238 HD3 -0.00 0.07 -0.08 -0.04 3.22 3.16 2c4dA1 LYS 239 H -0.02 -0.10 -0.47 -0.55 8.42 7.28 2c4dA1 LYS 239 HA -0.01 0.33 0.78 -0.75 4.32 4.68 2c4dA1 LYS 239 HB2 -0.05 -0.08 -0.06 -0.04 1.87 1.64 2c4dA1 LYS 239 HB3 -0.06 -0.01 -0.08 -0.04 1.79 1.60 2c4dA1 LYS 239 HG2 -0.03 -0.20 -0.37 -0.04 1.46 0.82 2c4dA1 LYS 239 HG3 -0.02 0.12 -0.27 -0.04 1.46 1.25 2c4dA1 LYS 239 HD2 -0.05 -0.06 -0.08 -0.04 1.69 1.47 2c4dA1 LYS 239 HD3 -0.06 -0.05 -0.17 -0.04 1.68 1.35 2c4dA1 LYS 239 HE2 -0.03 0.25 -0.31 -0.04 2.99 2.86 2c4dA1 LYS 239 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 2c4dA1 ALA 240 H 0.01 0.31 0.20 -0.55 8.40 8.38 2c4dA1 ALA 240 HA 0.02 -0.01 0.23 -0.75 4.34 3.82 2c4dA1 ALA 240 HB3 0.04 0.02 -0.20 -0.04 1.41 1.22 2c4dA1 ASP 241 H 0.03 0.52 0.02 -0.55 8.40 8.42 2c4dA1 ASP 241 HA 0.26 0.17 0.87 -0.75 4.63 5.18 2c4dA1 ASP 241 HB2 0.04 0.15 0.09 -0.04 2.71 2.95 2c4dA1 ASP 241 HB3 0.08 0.00 0.13 -0.04 2.70 2.87 2c4dA1 ILE 242 H 0.07 0.29 0.21 -0.55 8.25 8.27 2c4dA1 ILE 242 HA -0.19 0.29 0.91 -0.75 4.18 4.43 2c4dA1 ILE 242 HB -0.21 -0.07 0.09 -0.04 1.89 1.66 2c4dA1 ILE 242 HG12 -0.38 0.07 -0.18 -0.04 1.49 0.97 2c4dA1 ILE 242 HG13 -0.22 -0.06 -0.33 -0.04 1.21 0.55 2c4dA1 ILE 242 HG23 -0.78 0.01 -0.18 -0.04 0.93 -0.07 2c4dA1 ILE 242 HD13 -0.84 0.00 -0.17 -0.04 0.88 -0.18 2c4dA1 LEU 243 H -0.29 0.58 0.24 -0.55 8.37 8.36 2c4dA1 LEU 243 HA -0.15 0.20 0.78 -0.75 4.35 4.44 2c4dA1 LEU 243 HB2 -0.09 0.03 -0.13 -0.04 1.64 1.42 2c4dA1 LEU 243 HB3 -0.15 -0.06 -0.10 -0.04 1.64 1.29 2c4dA1 LEU 243 HG -0.29 0.14 -0.01 -0.04 1.64 1.44 2c4dA1 LEU 243 HD13 -0.23 -0.01 -0.18 -0.04 0.93 0.47 2c4dA1 LEU 243 HD23 -0.75 -0.02 -0.55 -0.04 0.89 -0.47 2c4dA1 GLY 244 H 0.01 0.53 0.28 -0.55 8.43 8.71 2c4dA1 GLY 244 HA2 -0.03 0.24 1.02 -0.51 4.01 4.73 2c4dA1 GLY 244 HA3 -0.22 -0.02 0.26 -0.51 4.01 3.52 2c4dA1 PHE 245 H 0.69 0.82 0.14 -0.55 8.34 9.44 2c4dA1 PHE 245 HA 0.27 0.04 0.77 -0.75 4.62 4.95 2c4dA1 PHE 245 HB2 0.21 0.01 0.23 -0.04 3.15 3.55 2c4dA1 PHE 245 HB3 0.11 0.31 0.12 -0.04 3.06 3.56 2c4dA1 PHE 245 HD2 -0.00 0.13 -0.11 -0.04 7.28 7.26 2c4dA1 PHE 245 HE2 -0.32 -0.04 -0.23 -0.04 7.38 6.75 2c4dA1 PHE 245 HZ -0.21 0.03 -0.35 -0.04 7.32 6.75 2c4dA1 GLY 246 H 0.51 0.35 -0.03 -0.55 8.43 8.72 2c4dA1 GLY 246 HA2 -0.83 0.17 0.48 -0.51 4.01 3.32 2c4dA1 GLY 246 HA3 -0.32 -0.08 0.32 -0.51 4.01 3.42 2c4dA1 VAL 247 H -0.30 0.14 0.14 -0.55 8.24 7.68 2c4dA1 VAL 247 HA 0.01 0.03 0.51 -0.75 4.13 3.93 2c4dA1 VAL 247 HB -0.10 -0.03 0.16 -0.04 2.12 2.11 2c4dA1 VAL 247 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.86 2c4dA1 VAL 247 HG23 -0.25 0.04 0.06 -0.04 0.95 0.75 2c4dA1 ALA 248 H 0.11 0.07 0.04 -0.55 8.40 8.08 2c4dA1 ALA 248 HA 0.03 0.09 0.47 -0.75 4.34 4.17 2c4dA1 ALA 248 HB3 0.03 0.00 0.04 -0.04 1.41 1.44 2c4dA1 GLY 249 H -0.06 0.11 -0.16 -0.55 8.43 7.77 2c4dA1 GLY 249 HA2 0.08 0.02 -0.20 -0.51 4.01 3.39 2c4dA1 GLY 249 HA3 -0.03 0.13 0.68 -0.51 4.01 4.29 2c4dA1 VAL 250 H -0.09 0.52 0.32 -0.55 8.24 8.44 2c4dA1 VAL 250 HA -0.00 0.22 0.49 -0.75 4.13 4.08 2c4dA1 VAL 250 HB -0.20 -0.09 0.10 -0.04 2.12 1.88 2c4dA1 VAL 250 HG13 -0.36 0.02 -0.15 -0.04 0.97 0.43 2c4dA1 VAL 250 HG23 -0.15 0.07 -0.02 -0.04 0.95 0.81 2c4dA1 TYR 251 H 0.34 0.57 0.44 -0.55 8.29 9.09 2c4dA1 TYR 251 HA 0.13 0.19 0.86 -0.75 4.56 4.99 2c4dA1 TYR 251 HB2 0.49 0.02 0.05 -0.04 3.06 3.57 2c4dA1 TYR 251 HB3 0.18 -0.06 -0.04 -0.04 2.98 3.02 2c4dA1 TYR 251 HD2 0.24 0.01 -0.09 -0.04 7.15 7.27 2c4dA1 TYR 251 HE2 -0.00 -0.09 -0.01 -0.04 6.85 6.71 2c4dA1 THR 252 H 0.30 0.16 0.32 -0.55 8.28 8.51 2c4dA1 THR 252 HA 0.17 0.22 0.84 -0.75 4.39 4.87 2c4dA1 THR 252 HB 0.11 0.02 0.07 -0.04 4.32 4.47 2c4dA1 THR 252 HG23 0.11 0.01 -0.21 -0.04 1.22 1.09 2c4dA1 SER 253 H 0.11 0.38 0.10 -0.55 8.46 8.51 2c4dA1 SER 253 HA 0.18 0.21 0.51 -0.75 4.49 4.65 2c4dA1 SER 253 HB2 0.29 0.02 -0.30 -0.04 3.95 3.93 2c4dA1 SER 253 HB3 0.23 -0.04 -0.09 -0.04 3.93 3.98 2c4dA1 LEU 254 H 0.11 0.17 0.08 -0.55 8.37 8.19 2c4dA1 LEU 254 HA 0.07 -0.00 0.38 -0.75 4.35 4.04 2c4dA1 LEU 254 HB2 0.01 0.01 0.05 -0.04 1.64 1.67 2c4dA1 LEU 254 HB3 -0.01 0.08 0.09 -0.04 1.64 1.75 2c4dA1 LEU 254 HG 0.05 -0.03 0.06 -0.04 1.64 1.68 2c4dA1 LEU 254 HD13 0.00 0.02 0.06 -0.04 0.93 0.97 2c4dA1 LEU 254 HD23 0.05 -0.03 -0.03 -0.04 0.89 0.85 2c4dA1 ASN 255 H -0.09 0.07 0.15 -0.55 8.53 8.11 2c4dA1 ASN 255 HA -1.00 0.12 0.61 -0.75 4.76 3.74 2c4dA1 ASN 255 HB2 -0.27 0.21 -0.00 -0.04 2.88 2.78 2c4dA1 ASN 255 HB3 -0.21 -0.03 -0.09 -0.04 2.79 2.42 2c4dA1 ASN 255 HD21 -0.18 0.37 0.21 -0.04 7.03 7.38 2c4dA1 ASN 255 HD22 -0.15 0.13 0.08 -0.04 7.74 7.76 2c4dA1 ASN 256 H -0.37 0.65 0.41 -0.55 8.53 8.68 2c4dA1 ASN 256 HA -0.10 0.12 0.61 -0.75 4.76 4.64 2c4dA1 ASN 256 HB2 -0.13 -0.17 0.19 -0.04 2.88 2.73 2c4dA1 ASN 256 HB3 -0.07 0.03 0.01 -0.04 2.79 2.72 2c4dA1 ASN 256 HD21 -0.01 0.07 -0.20 -0.04 7.03 6.85 2c4dA1 ASN 256 HD22 -0.03 -0.07 -0.13 -0.04 7.74 7.47 2c4dA1 GLY 257 H -0.20 -0.13 0.12 -0.55 8.43 7.67 2c4dA1 GLY 257 HA2 -0.10 0.03 0.22 -0.51 4.01 3.66 2c4dA1 GLY 257 HA3 -0.07 0.25 0.65 -0.51 4.01 4.33 2c4dA1 ASN 258 H -0.11 -0.09 0.16 -0.55 8.53 7.95 2c4dA1 ASN 258 HA -0.04 0.31 0.89 -0.75 4.76 5.18 2c4dA1 ASN 258 HB2 -0.01 0.04 0.15 -0.04 2.88 3.02 2c4dA1 ASN 258 HB3 -0.03 0.08 -0.03 -0.04 2.79 2.77 2c4dA1 ASN 258 HD21 -0.02 0.00 -0.05 -0.04 7.03 6.92 2c4dA1 ASN 258 HD22 -0.01 0.05 -0.04 -0.04 7.74 7.70 2c4dA1 GLY 259 H -0.18 -0.18 0.18 -0.55 8.43 7.70 2c4dA1 GLY 259 HA2 -0.21 0.04 0.36 -0.51 4.01 3.70 2c4dA1 GLY 259 HA3 0.02 0.08 0.48 -0.51 4.01 4.08 2c4dA1 THR 260 H -0.14 -0.12 0.10 -0.55 8.28 7.57 2c4dA1 THR 260 HA 0.16 0.24 0.62 -0.75 4.39 4.66 2c4dA1 THR 260 HB 0.04 0.07 0.11 -0.04 4.32 4.49 2c4dA1 THR 260 HG23 0.04 0.03 -0.04 -0.04 1.22 1.21 2c4dA1 PHE 261 H 0.19 0.35 0.22 -0.55 8.34 8.54 2c4dA1 PHE 261 HA -0.00 0.12 1.05 -0.75 4.62 5.03 2c4dA1 PHE 261 HB2 -0.01 0.17 -0.07 -0.04 3.15 3.19 2c4dA1 PHE 261 HB3 0.00 -0.02 -0.24 -0.04 3.06 2.76 2c4dA1 PHE 261 HD2 -0.03 0.10 -0.39 -0.04 7.28 6.92 2c4dA1 PHE 261 HE2 -0.05 0.02 -0.10 -0.04 7.38 7.20 2c4dA1 PHE 261 HZ -0.06 0.02 -0.09 -0.04 7.32 7.15 2c4dA1 GLY 262 H 0.12 0.53 0.08 -0.55 8.43 8.61 2c4dA1 GLY 262 HA2 0.05 0.05 0.20 -0.51 4.01 3.81 2c4dA1 GLY 262 HA3 0.07 -0.05 0.42 -0.51 4.01 3.94 2c4dA1 ALA 263 H 0.08 0.18 0.23 -0.55 8.40 8.34 2c4dA1 ALA 263 HA 0.07 0.22 1.02 -0.75 4.34 4.90 2c4dA1 ALA 263 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 2c4dA1 VAL 264 H 0.04 0.11 0.16 -0.55 8.24 8.00 2c4dA1 VAL 264 HA 0.16 0.31 0.37 -0.75 4.13 4.22 2c4dA1 VAL 264 HB -0.04 0.00 0.07 -0.04 2.12 2.11 2c4dA1 VAL 264 HG13 -0.13 -0.02 -0.13 -0.04 0.97 0.65 2c4dA1 VAL 264 HG23 -0.10 0.00 -0.06 -0.04 0.95 0.75 2c4dA1 ASN 265 H 0.24 0.06 0.29 -0.55 8.53 8.58 2c4dA1 ASN 265 HA 0.13 0.14 0.96 -0.75 4.76 5.24 2c4dA1 ASN 265 HB2 0.11 0.05 0.15 -0.04 2.88 3.15 2c4dA1 ASN 265 HB3 0.08 0.02 -0.12 -0.04 2.79 2.72 2c4dA1 ASN 265 HD21 0.05 -0.03 -0.08 -0.04 7.03 6.93 2c4dA1 ASN 265 HD22 0.06 -0.03 0.00 -0.04 7.74 7.73 2c4dA1 LEU 266 H 0.08 0.17 0.12 -0.55 8.37 8.19 2c4dA1 LEU 266 HA -0.57 0.11 0.43 -0.75 4.35 3.57 2c4dA1 LEU 266 HB2 -0.27 -0.04 0.08 -0.04 1.64 1.37 2c4dA1 LEU 266 HB3 -0.08 0.02 0.18 -0.04 1.64 1.72 2c4dA1 LEU 266 HG -0.19 -0.01 -0.31 -0.04 1.64 1.10 2c4dA1 LEU 266 HD13 -0.57 0.05 -0.28 -0.04 0.93 0.09 2c4dA1 LEU 266 HD23 -0.07 0.00 -0.12 -0.04 0.89 0.66 2c4dA1 VAL 267 H -0.06 0.34 0.54 -0.55 8.24 8.52 2c4dA1 VAL 267 HA 0.03 0.11 0.80 -0.75 4.13 4.31 2c4dA1 VAL 267 HB 0.17 -0.07 0.20 -0.04 2.12 2.38 2c4dA1 VAL 267 HG13 0.10 0.06 0.06 -0.04 0.97 1.15 2c4dA1 VAL 267 HG23 0.13 0.02 -0.16 -0.04 0.95 0.90 2c4dA1 LEU 268 H -0.13 0.27 -0.05 -0.55 8.37 7.91 2c4dA1 LEU 268 HA -0.01 0.10 0.44 -0.75 4.35 4.12 2c4dA1 LEU 268 HB2 -0.05 0.20 -0.14 -0.04 1.64 1.61 2c4dA1 LEU 268 HB3 -0.12 -0.08 -0.00 -0.04 1.64 1.40 2c4dA1 LEU 268 HG -0.01 -0.11 -0.35 -0.04 1.64 1.14 2c4dA1 LEU 268 HD13 0.03 -0.02 0.00 -0.04 0.93 0.90 2c4dA1 LEU 268 HD23 0.05 0.01 -0.15 -0.04 0.89 0.75 2c4dA1 LYS 269 H -0.03 0.22 0.01 -0.55 8.42 8.07 2c4dA1 LYS 269 HA -0.05 0.09 0.35 -0.75 4.32 3.95 2c4dA1 LYS 269 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.91 2c4dA1 LYS 269 HB3 -0.02 0.03 0.24 -0.04 1.79 1.99 2c4dA1 LYS 269 HG2 -0.02 0.06 -0.07 -0.04 1.46 1.38 2c4dA1 LYS 269 HG3 -0.03 -0.04 -0.10 -0.04 1.46 1.25 2c4dA1 LYS 269 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 2c4dA1 LYS 269 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 2c4dA1 LYS 269 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.87 2c4dA1 LYS 269 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2c4dA1 ASP 270 H -0.04 0.48 -0.03 -0.55 8.40 8.27 2c4dA1 ASP 270 HA -0.08 0.09 0.45 -0.75 4.63 4.33 2c4dA1 ASP 270 HB2 -0.15 0.09 -0.38 -0.04 2.71 2.23 2c4dA1 ASP 270 HB3 -0.40 0.00 -0.18 -0.04 2.70 2.07 2c4dA1 PHE 271 H -0.42 0.19 0.08 -0.55 8.34 7.64 2c4dA1 PHE 271 HA -2.01 0.04 0.20 -0.75 4.62 2.10 2c4dA1 PHE 271 HB2 -0.10 0.15 0.09 -0.04 3.15 3.25 2c4dA1 PHE 271 HB3 -0.35 0.03 0.09 -0.04 3.06 2.79 2c4dA1 PHE 271 HD2 -1.07 0.04 -0.22 -0.04 7.28 5.99 2c4dA1 PHE 271 HE2 -0.17 0.01 -0.15 -0.04 7.38 7.03 2c4dA1 PHE 271 HZ 0.00 -0.03 -0.48 -0.04 7.32 6.77 2c4dA1 GLY 272 H 0.14 -0.03 -0.30 -0.55 8.43 7.70 2c4dA1 GLY 272 HA2 0.23 0.39 0.61 -0.51 4.01 4.73 2c4dA1 GLY 272 HA3 0.14 -0.00 -0.23 -0.51 4.01 3.41 2c4dA1 VAL 273 H 0.15 0.38 0.26 -0.55 8.24 8.49 2c4dA1 VAL 273 HA 0.17 0.19 0.47 -0.75 4.13 4.20 2c4dA1 VAL 273 HB 0.09 -0.12 0.21 -0.04 2.12 2.26 2c4dA1 VAL 273 HG13 0.07 -0.00 -0.08 -0.04 0.97 0.91 2c4dA1 VAL 273 HG23 0.20 0.07 0.04 -0.04 0.95 1.21 2c4dA1 ASN 274 H 0.07 0.91 0.17 -0.55 8.53 9.14 2c4dA1 ASN 274 HA 0.03 0.02 0.36 -0.75 4.76 4.41 2c4dA1 ASN 274 HB2 0.03 0.14 0.15 -0.04 2.88 3.17 2c4dA1 ASN 274 HB3 0.02 -0.03 0.04 -0.04 2.79 2.78 2c4dA1 ASN 274 HD21 0.01 -0.06 -0.09 -0.04 7.03 6.85 2c4dA1 ASN 274 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2c4dA1 SER 275 H 0.13 0.11 -0.64 -0.55 8.46 7.51 2c4dA1 SER 275 HA 0.02 0.15 0.60 -0.75 4.49 4.51 2c4dA1 SER 275 HB2 0.28 -0.16 0.11 -0.04 3.95 4.13 2c4dA1 SER 275 HB3 0.03 0.06 0.15 -0.04 3.93 4.14 2c4dA1 GLY 276 H 0.07 0.59 -0.48 -0.55 8.43 8.06 2c4dA1 GLY 276 HA2 -0.05 0.02 0.25 -0.51 4.01 3.71 2c4dA1 GLY 276 HA3 -0.21 0.03 0.57 -0.51 4.01 3.89 2c4dA1 TRP 277 H 0.28 0.48 -0.00 -0.55 7.97 8.18 2c4dA1 TRP 277 HA 0.03 0.03 0.24 -0.75 4.62 4.17 2c4dA1 TRP 277 HB2 0.07 0.07 -0.44 -0.04 3.23 2.88 2c4dA1 TRP 277 HB3 0.06 0.03 -0.29 -0.04 3.23 2.99 2c4dA1 TRP 277 HD1 -0.09 0.08 -0.29 -0.04 7.22 6.88 2c4dA1 TRP 277 HE1 -0.42 -0.03 -0.01 -0.04 10.20 9.70 2c4dA1 TRP 277 HE3 -0.02 0.07 -0.24 -0.04 7.59 7.36 2c4dA1 TRP 277 HZ2 -0.55 -0.03 -0.08 -0.04 7.44 6.74 2c4dA1 TRP 277 HZ3 0.09 0.15 -0.63 -0.04 7.13 6.70 2c4dA1 TRP 277 HH2 0.19 0.09 -0.30 -0.04 7.19 7.13 2c4dA1 ARG 278 H 0.84 0.17 0.18 -0.55 8.46 9.10 2c4dA1 ARG 278 HA 0.13 0.25 1.03 -0.75 4.34 5.01 2c4dA1 ARG 278 HB2 -0.13 -0.08 0.10 -0.04 1.90 1.75 2c4dA1 ARG 278 HB3 -0.02 -0.06 0.04 -0.04 1.80 1.72 2c4dA1 ARG 278 HG2 0.02 0.04 -0.14 -0.04 1.67 1.55 2c4dA1 ARG 278 HG3 0.08 0.03 -0.56 -0.04 1.67 1.19 2c4dA1 ARG 278 HD2 -0.05 0.05 -0.07 -0.04 3.22 3.12 2c4dA1 ARG 278 HD3 -0.15 -0.04 -0.01 -0.04 3.22 2.98 2c4dA1 VAL 279 H 0.07 0.29 0.22 -0.55 8.24 8.27 2c4dA1 VAL 279 HA 0.10 0.25 0.50 -0.75 4.13 4.22 2c4dA1 VAL 279 HB 0.03 0.07 0.18 -0.04 2.12 2.35 2c4dA1 VAL 279 HG13 0.04 0.01 0.00 -0.04 0.97 0.99 2c4dA1 VAL 279 HG23 0.06 0.01 -0.12 -0.04 0.95 0.87 2c4dA1 GLU 280 H -0.00 0.08 -0.05 -0.55 8.60 8.08 2c4dA1 GLU 280 HA 0.00 0.05 0.39 -0.75 4.29 3.98 2c4dA1 GLU 280 HB2 -0.09 -0.01 -0.10 -0.04 2.09 1.85 2c4dA1 GLU 280 HB3 -0.03 -0.00 0.01 -0.04 1.99 1.93 2c4dA1 GLU 280 HG2 -0.03 0.01 0.03 -0.04 2.34 2.32 2c4dA1 GLU 280 HG3 -0.01 0.02 0.09 -0.04 2.34 2.40 2c4dA1 LYS 281 H -0.15 0.25 -0.42 -0.55 8.42 7.55 2c4dA1 LYS 281 HA -0.01 0.12 1.01 -0.75 4.32 4.69 2c4dA1 LYS 281 HB2 -1.28 0.02 0.01 -0.04 1.87 0.59 2c4dA1 LYS 281 HB3 -0.75 -0.04 0.05 -0.04 1.79 1.00 2c4dA1 LYS 281 HG2 -0.40 0.03 -0.13 -0.04 1.46 0.92 2c4dA1 LYS 281 HG3 -0.32 -0.09 -0.12 -0.04 1.46 0.89 2c4dA1 LYS 281 HD2 -0.37 -0.01 -0.03 -0.04 1.69 1.25 2c4dA1 LYS 281 HD3 -0.56 0.03 -0.00 -0.04 1.68 1.11 2c4dA1 LYS 281 HE2 -1.70 -0.00 0.00 -0.04 2.99 1.25 2c4dA1 LYS 281 HE3 -1.15 0.01 -0.02 -0.04 2.99 1.78 2c4dA1 HIS 282 H 0.02 0.58 0.23 -0.55 8.41 8.70 2c4dA1 HIS 282 HA 0.22 0.26 1.03 -0.75 4.63 5.38 2c4dA1 HIS 282 HB2 0.35 -0.05 -0.06 -0.04 3.26 3.45 2c4dA1 HIS 282 HB3 0.53 0.14 0.02 -0.04 3.20 3.84 2c4dA1 HIS 282 HD2 -0.04 0.15 -0.13 -0.04 6.97 6.90 2c4dA1 HIS 282 HE1 -0.32 0.28 0.12 -0.04 7.75 7.79 2c4dA1 VAL 283 H 0.41 0.32 0.32 -0.55 8.24 8.74 2c4dA1 VAL 283 HA 0.11 0.19 0.85 -0.75 4.13 4.53 2c4dA1 VAL 283 HB 0.10 -0.12 0.10 -0.04 2.12 2.17 2c4dA1 VAL 283 HG13 -0.07 0.02 -0.11 -0.04 0.97 0.77 2c4dA1 VAL 283 HG23 -0.04 0.03 -0.04 -0.04 0.95 0.86 2c4dA1 ARG 284 H -0.03 0.26 0.17 -0.55 8.46 8.31 2c4dA1 ARG 284 HA -0.15 0.19 1.18 -0.75 4.34 4.80 2c4dA1 ARG 284 HB2 -0.66 0.01 0.04 -0.04 1.90 1.25 2c4dA1 ARG 284 HB3 -1.54 0.03 -0.07 -0.04 1.80 0.17 2c4dA1 ARG 284 HG2 -0.73 -0.04 -0.08 -0.04 1.67 0.78 2c4dA1 ARG 284 HG3 -0.04 -0.06 -0.59 -0.04 1.67 0.95 2c4dA1 ARG 284 HD2 -0.94 0.08 -0.07 -0.04 3.22 2.26 2c4dA1 ARG 284 HD3 -0.48 -0.08 -0.17 -0.04 3.22 2.44 2c4dA1 CYS 285 H -0.08 1.02 0.45 -0.55 8.50 9.34 2c4dA1 CYS 285 HA 0.09 0.20 1.03 -0.75 4.58 5.15 2c4dA1 CYS 285 HB2 0.08 -0.04 -0.11 -0.04 2.97 2.86 2c4dA1 CYS 285 HB3 0.10 -0.00 -0.04 -0.04 2.97 2.99 2c4dA1 VAL 286 H 0.11 0.24 0.14 -0.55 8.24 8.18 2c4dA1 VAL 286 HA 0.05 0.37 0.85 -0.75 4.13 4.64 2c4dA1 VAL 286 HB 0.07 -0.04 0.02 -0.04 2.12 2.13 2c4dA1 VAL 286 HG13 0.05 0.01 -0.30 -0.04 0.97 0.70 2c4dA1 VAL 286 HG23 0.04 -0.00 -0.33 -0.04 0.95 0.62 2c4dA1 SER 287 H 0.06 0.56 0.20 -0.55 8.46 8.74 2c4dA1 SER 287 HA 0.06 0.11 0.60 -0.75 4.49 4.51 2c4dA1 SER 287 HB2 0.09 0.15 -0.12 -0.04 3.95 4.03 2c4dA1 SER 287 HB3 0.08 -0.06 -0.27 -0.04 3.93 3.65 2c4dA1 SER 288 H 0.05 0.18 0.08 -0.55 8.46 8.22 2c4dA1 SER 288 HA 0.04 0.21 0.69 -0.75 4.49 4.68 2c4dA1 SER 288 HB2 0.02 0.07 0.18 -0.04 3.95 4.18 2c4dA1 SER 288 HB3 0.02 -0.03 0.11 -0.04 3.93 3.98 2c4dA1 LEU 289 H 0.05 0.19 0.23 -0.55 8.37 8.30 2c4dA1 LEU 289 HA 0.03 -0.03 0.91 -0.75 4.35 4.50 2c4dA1 LEU 289 HB2 0.06 0.02 -0.04 -0.04 1.64 1.65 2c4dA1 LEU 289 HB3 0.07 0.00 0.09 -0.04 1.64 1.76 2c4dA1 LEU 289 HG 0.09 0.06 -0.07 -0.04 1.64 1.68 2c4dA1 LEU 289 HD13 0.17 0.01 -0.16 -0.04 0.93 0.91 2c4dA1 LEU 289 HD23 0.15 0.01 -0.41 -0.04 0.89 0.61 2c4dA1 THR 290 H 0.01 0.13 0.00 -0.55 8.28 7.88 2c4dA1 THR 290 HA -0.02 0.30 0.58 -0.75 4.39 4.49 2c4dA1 THR 290 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 2c4dA1 THR 290 HG23 0.01 0.01 -0.33 -0.04 1.22 0.87 2c4dA1 ASN 291 H -0.01 0.25 0.13 -0.55 8.53 8.35 2c4dA1 ASN 291 HA -0.01 0.14 0.38 -0.75 4.76 4.52 2c4dA1 ASN 291 HB2 -0.01 0.04 0.15 -0.04 2.88 3.02 2c4dA1 ASN 291 HB3 -0.01 0.05 0.12 -0.04 2.79 2.91 2c4dA1 ASN 291 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.00 2c4dA1 ASN 291 HD22 -0.01 0.03 0.05 -0.04 7.74 7.76 2c4dA1 LYS 292 H -0.01 -0.03 -0.53 -0.55 8.42 7.30 2c4dA1 LYS 292 HA -0.01 0.15 0.38 -0.75 4.32 4.08 2c4dA1 LYS 292 HB2 -0.02 -0.08 -0.10 -0.04 1.87 1.62 2c4dA1 LYS 292 HB3 -0.03 0.09 0.03 -0.04 1.79 1.84 2c4dA1 LYS 292 HG2 -0.02 0.00 -0.04 -0.04 1.46 1.36 2c4dA1 LYS 292 HG3 -0.02 -0.13 -0.03 -0.04 1.46 1.24 2c4dA1 LYS 292 HD2 -0.04 0.10 -0.15 -0.04 1.69 1.57 2c4dA1 LYS 292 HD3 -0.03 0.04 0.08 -0.04 1.68 1.73 2c4dA1 LYS 292 HE2 -0.02 -0.09 -0.06 -0.04 2.99 2.78 2c4dA1 LYS 292 HE3 -0.03 0.13 0.09 -0.04 2.99 3.14 2c4dA1 LYS 293 H -0.00 0.29 -0.45 -0.55 8.42 7.70 2c4dA1 LYS 293 HA 0.00 -0.01 0.29 -0.75 4.32 3.85 2c4dA1 LYS 293 HB2 -0.00 0.13 -0.06 -0.04 1.87 1.89 2c4dA1 LYS 293 HB3 0.00 -0.07 0.21 -0.04 1.79 1.88 2c4dA1 LYS 293 HG2 -0.00 0.07 -0.06 -0.04 1.46 1.43 2c4dA1 LYS 293 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.42 2c4dA1 LYS 293 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.60 2c4dA1 LYS 293 HD3 0.01 -0.07 0.03 -0.04 1.68 1.60 2c4dA1 LYS 293 HE2 0.01 0.16 0.09 -0.04 2.99 3.21 2c4dA1 LYS 293 HE3 0.00 -0.02 0.12 -0.04 2.99 3.05 2c4dA1 VAL 294 H 0.00 0.07 -0.14 -0.55 8.24 7.63 2c4dA1 VAL 294 HA 0.00 0.18 0.56 -0.75 4.13 4.11 2c4dA1 VAL 294 HB -0.03 -0.00 -0.25 -0.04 2.12 1.80 2c4dA1 VAL 294 HG13 -0.03 0.06 -0.55 -0.04 0.97 0.42 2c4dA1 VAL 294 HG23 -0.04 -0.04 -0.34 -0.04 0.95 0.49 2c4dA1 GLY 295 H 0.02 0.55 0.22 -0.55 8.43 8.68 2c4dA1 GLY 295 HA2 0.06 -0.04 0.16 -0.51 4.01 3.68 2c4dA1 GLY 295 HA3 0.06 0.02 0.17 -0.51 4.01 3.76 2c4dA1 ASP 296 H 0.08 0.34 0.26 -0.55 8.40 8.53 2c4dA1 ASP 296 HA 0.26 0.12 0.83 -0.75 4.63 5.09 2c4dA1 ASP 296 HB2 0.09 0.08 0.09 -0.04 2.71 2.92 2c4dA1 ASP 296 HB3 0.12 0.04 0.11 -0.04 2.70 2.93 2c4dA1 ILE 297 H 0.10 0.54 0.27 -0.55 8.25 8.61 2c4dA1 ILE 297 HA -0.09 0.31 1.02 -0.75 4.18 4.66 2c4dA1 ILE 297 HB -0.29 -0.03 0.11 -0.04 1.89 1.63 2c4dA1 ILE 297 HG12 -0.28 0.06 -0.17 -0.04 1.49 1.05 2c4dA1 ILE 297 HG13 -0.13 -0.06 -0.44 -0.04 1.21 0.53 2c4dA1 ILE 297 HG23 -1.04 0.01 -0.23 -0.04 0.93 -0.36 2c4dA1 ILE 297 HD13 -0.95 -0.00 -0.16 -0.04 0.88 -0.27 2c4dA1 ILE 298 H -0.18 0.76 0.34 -0.55 8.25 8.63 2c4dA1 ILE 298 HA -0.13 0.32 0.99 -0.75 4.18 4.60 2c4dA1 ILE 298 HB -0.03 -0.06 -0.05 -0.04 1.89 1.71 2c4dA1 ILE 298 HG12 0.01 0.00 -0.26 -0.04 1.49 1.20 2c4dA1 ILE 298 HG13 -0.01 0.05 -0.68 -0.04 1.21 0.53 2c4dA1 ILE 298 HG23 -0.31 -0.00 -0.19 -0.04 0.93 0.39 2c4dA1 ILE 298 HD13 0.04 0.05 -0.25 -0.04 0.88 0.68 2c4dA1 GLY 299 H -0.02 0.51 0.35 -0.55 8.43 8.72 2c4dA1 GLY 299 HA2 0.01 0.28 1.09 -0.51 4.01 4.89 2c4dA1 GLY 299 HA3 -0.20 -0.03 0.29 -0.51 4.01 3.57 2c4dA1 PHE 300 H 0.64 0.87 0.35 -0.55 8.34 9.65 2c4dA1 PHE 300 HA 0.22 0.08 0.87 -0.75 4.62 5.03 2c4dA1 PHE 300 HB2 0.18 -0.17 0.33 -0.04 3.15 3.45 2c4dA1 PHE 300 HB3 0.12 0.31 0.17 -0.04 3.06 3.63 2c4dA1 PHE 300 HD2 -0.02 0.22 -0.01 -0.04 7.28 7.42 2c4dA1 PHE 300 HE2 -0.33 -0.04 -0.22 -0.04 7.38 6.75 2c4dA1 PHE 300 HZ -0.25 -0.00 -0.24 -0.04 7.32 6.79 2c4dA1 GLY 301 H 0.36 0.63 0.23 -0.55 8.43 9.11 2c4dA1 GLY 301 HA2 -0.66 0.16 0.60 -0.51 4.01 3.61 2c4dA1 GLY 301 HA3 -0.37 -0.06 0.30 -0.51 4.01 3.37 2c4dA1 ASP 302 H -0.24 0.16 0.15 -0.55 8.40 7.92 2c4dA1 ASP 302 HA 0.20 0.02 0.53 -0.75 4.63 4.63 2c4dA1 ASP 302 HB2 -0.05 -0.03 0.18 -0.04 2.71 2.78 2c4dA1 ASP 302 HB3 0.05 0.04 0.04 -0.04 2.70 2.80 2c4dA1 ALA 303 H 0.11 0.08 0.07 -0.55 8.40 8.12 2c4dA1 ALA 303 HA 0.06 0.10 0.39 -0.75 4.34 4.13 2c4dA1 ALA 303 HB3 0.11 0.01 0.02 -0.04 1.41 1.51 2c4dA1 GLY 304 H 0.18 0.07 -0.23 -0.55 8.43 7.90 2c4dA1 GLY 304 HA2 -0.01 0.13 0.16 -0.51 4.01 3.78 2c4dA1 GLY 304 HA3 -0.13 0.23 0.63 -0.51 4.01 4.23 2c4dA1 VAL 305 H -0.22 0.40 0.31 -0.55 8.24 8.18 2c4dA1 VAL 305 HA -0.20 0.25 0.89 -0.75 4.13 4.32 2c4dA1 VAL 305 HB -0.39 -0.13 0.08 -0.04 2.12 1.64 2c4dA1 VAL 305 HG13 -0.64 0.00 -0.21 -0.04 0.97 0.08 2c4dA1 VAL 305 HG23 -0.51 0.07 -0.10 -0.04 0.95 0.37 2c4dA1 TYR 306 H 0.15 0.64 0.40 -0.55 8.29 8.93 2c4dA1 TYR 306 HA 0.07 0.30 0.98 -0.75 4.56 5.17 2c4dA1 TYR 306 HB2 0.49 0.02 0.13 -0.04 3.06 3.66 2c4dA1 TYR 306 HB3 0.22 -0.01 -0.09 -0.04 2.98 3.05 2c4dA1 TYR 306 HD2 0.17 0.07 -0.18 -0.04 7.15 7.17 2c4dA1 TYR 306 HE2 -0.01 -0.13 -0.11 -0.04 6.85 6.56 2c4dA1 VAL 307 H 0.15 0.52 0.41 -0.55 8.24 8.77 2c4dA1 VAL 307 HA 0.10 0.46 1.17 -0.75 4.13 5.11 2c4dA1 VAL 307 HB 0.10 -0.01 0.16 -0.04 2.12 2.34 2c4dA1 VAL 307 HG13 0.13 0.02 -0.12 -0.04 0.97 0.96 2c4dA1 VAL 307 HG23 -0.04 -0.02 -0.19 -0.04 0.95 0.66 2c4dA1 ALA 308 H 0.10 0.60 0.28 -0.55 8.40 8.83 2c4dA1 ALA 308 HA 0.19 0.26 0.64 -0.75 4.34 4.67 2c4dA1 ALA 308 HB3 0.21 0.00 -0.07 -0.04 1.41 1.51 2c4dA1 LEU 309 H 0.16 0.22 0.00 -0.55 8.37 8.20 2c4dA1 LEU 309 HA 0.14 0.02 0.41 -0.75 4.35 4.16 2c4dA1 LEU 309 HB2 0.07 -0.03 0.03 -0.04 1.64 1.67 2c4dA1 LEU 309 HB3 0.05 0.04 -0.03 -0.04 1.64 1.65 2c4dA1 LEU 309 HG 0.10 0.01 -0.05 -0.04 1.64 1.66 2c4dA1 LEU 309 HD13 0.05 0.02 -0.02 -0.04 0.93 0.94 2c4dA1 LEU 309 HD23 0.09 0.01 -0.10 -0.04 0.89 0.85 2c4dA1 ASN 310 H 0.03 0.12 0.11 -0.55 8.53 8.24 2c4dA1 ASN 310 HA -0.66 0.25 0.65 -0.75 4.76 4.25 2c4dA1 ASN 310 HB2 -0.16 0.25 0.05 -0.04 2.88 2.98 2c4dA1 ASN 310 HB3 -0.10 -0.08 -0.10 -0.04 2.79 2.48 2c4dA1 ASN 310 HD21 -0.15 0.37 0.09 -0.04 7.03 7.30 2c4dA1 ASN 310 HD22 -0.08 0.30 -0.01 -0.04 7.74 7.90 2c4dA1 ASN 311 H -0.21 0.48 0.31 -0.55 8.53 8.56 2c4dA1 ASN 311 HA -0.06 0.03 0.28 -0.75 4.76 4.26 2c4dA1 ASN 311 HB2 -0.10 -0.18 0.11 -0.04 2.88 2.66 2c4dA1 ASN 311 HB3 -0.05 0.04 0.02 -0.04 2.79 2.76 2c4dA1 ASN 311 HD21 -0.01 0.03 -0.18 -0.04 7.03 6.83 2c4dA1 ASN 311 HD22 -0.05 -0.06 -0.08 -0.04 7.74 7.51 2c4dA1 GLY 312 H -0.16 -0.28 -0.15 -0.55 8.43 7.29 2c4dA1 GLY 312 HA2 -0.07 0.09 0.19 -0.51 4.01 3.71 2c4dA1 GLY 312 HA3 -0.06 0.16 0.70 -0.51 4.01 4.30 2c4dA1 ASN 313 H -0.13 -0.27 0.19 -0.55 8.53 7.78 2c4dA1 ASN 313 HA -0.06 0.28 0.92 -0.75 4.76 5.15 2c4dA1 ASN 313 HB2 -0.04 0.03 0.11 -0.04 2.88 2.93 2c4dA1 ASN 313 HB3 -0.05 0.08 -0.09 -0.04 2.79 2.70 2c4dA1 ASN 313 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.90 2c4dA1 ASN 313 HD22 -0.03 0.05 -0.04 -0.04 7.74 7.68 2c4dA1 GLY 314 H -0.22 -0.06 0.12 -0.55 8.43 7.73 2c4dA1 GLY 314 HA2 -0.14 0.06 0.27 -0.51 4.01 3.69 2c4dA1 GLY 314 HA3 -0.05 0.20 0.86 -0.51 4.01 4.51 2c4dA1 THR 315 H -0.26 -0.16 0.18 -0.55 8.28 7.49 2c4dA1 THR 315 HA 0.01 0.25 0.64 -0.75 4.39 4.53 2c4dA1 THR 315 HB -0.01 0.08 0.06 -0.04 4.32 4.41 2c4dA1 THR 315 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.02 2c4dA1 PHE 316 H 0.19 0.27 0.20 -0.55 8.34 8.44 2c4dA1 PHE 316 HA 0.02 0.20 1.27 -0.75 4.62 5.36 2c4dA1 PHE 316 HB2 0.03 0.01 0.03 -0.04 3.15 3.19 2c4dA1 PHE 316 HB3 0.05 0.04 -0.24 -0.04 3.06 2.87 2c4dA1 PHE 316 HD2 0.01 0.05 -0.33 -0.04 7.28 6.97 2c4dA1 PHE 316 HE2 -0.03 0.07 -0.10 -0.04 7.38 7.29 2c4dA1 PHE 316 HZ -0.05 -0.00 -0.15 -0.04 7.32 7.08 2c4dA1 GLY 317 H 0.12 0.41 0.23 -0.55 8.43 8.63 2c4dA1 GLY 317 HA2 0.07 0.04 0.34 -0.51 4.01 3.95 2c4dA1 GLY 317 HA3 0.08 0.02 0.39 -0.51 4.01 3.99 2c4dA1 PRO 318 HA 0.07 0.01 0.37 -0.51 4.44 4.37 2c4dA1 PRO 318 HB2 0.06 0.13 -0.04 -0.04 2.28 2.39 2c4dA1 PRO 318 HB3 0.04 0.00 0.12 -0.04 2.02 2.15 2c4dA1 PRO 318 HG2 0.06 0.03 0.08 -0.04 2.03 2.15 2c4dA1 PRO 318 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 2c4dA1 PRO 318 HD2 0.06 0.04 0.21 -0.04 3.68 3.95 2c4dA1 PRO 318 HD3 0.05 0.12 0.21 -0.04 3.65 3.98 2c4dA1 VAL 319 H 0.07 0.05 0.18 -0.55 8.24 7.99 2c4dA1 VAL 319 HA 0.17 0.25 0.62 -0.75 4.13 4.42 2c4dA1 VAL 319 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 2c4dA1 VAL 319 HG13 0.06 -0.03 -0.22 -0.04 0.97 0.75 2c4dA1 VAL 319 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 2c4dA1 LYS 320 H 0.17 0.46 0.37 -0.55 8.42 8.86 2c4dA1 LYS 320 HA 0.10 0.15 0.83 -0.75 4.32 4.64 2c4dA1 LYS 320 HB2 0.06 -0.03 -0.02 -0.04 1.87 1.84 2c4dA1 LYS 320 HB3 0.04 -0.03 -0.01 -0.04 1.79 1.75 2c4dA1 LYS 320 HG2 0.07 0.12 -0.41 -0.04 1.46 1.19 2c4dA1 LYS 320 HG3 0.08 0.17 -0.20 -0.04 1.46 1.47 2c4dA1 LYS 320 HD2 0.05 -0.03 -0.07 -0.04 1.69 1.59 2c4dA1 LYS 320 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.61 2c4dA1 LYS 320 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.93 2c4dA1 LYS 320 HE3 0.06 0.07 -0.05 -0.04 2.99 3.03 2c4dA1 ARG 321 H -0.02 0.19 0.09 -0.55 8.46 8.18 2c4dA1 ARG 321 HA -0.49 0.32 0.77 -0.75 4.34 4.19 2c4dA1 ARG 321 HB2 -0.20 -0.03 0.03 -0.04 1.90 1.67 2c4dA1 ARG 321 HB3 -0.14 0.01 0.14 -0.04 1.80 1.76 2c4dA1 ARG 321 HG2 -0.34 0.03 -0.25 -0.04 1.67 1.06 2c4dA1 ARG 321 HG3 -1.13 0.01 -0.20 -0.04 1.67 0.31 2c4dA1 ARG 321 HD2 -0.15 -0.01 -0.36 -0.04 3.22 2.66 2c4dA1 ARG 321 HD3 -0.07 -0.04 -0.13 -0.04 3.22 2.93 2c4dA1 VAL 322 H -0.17 0.41 0.29 -0.55 8.24 8.22 2c4dA1 VAL 322 HA 0.00 0.05 0.34 -0.75 4.13 3.78 2c4dA1 VAL 322 HB 0.16 -0.09 0.05 -0.04 2.12 2.20 2c4dA1 VAL 322 HG13 0.08 0.06 0.03 -0.04 0.97 1.10 2c4dA1 VAL 322 HG23 -0.38 0.04 -0.14 -0.04 0.95 0.44 2c4dA1 ILE 323 H -0.20 0.23 0.00 -0.55 8.25 7.73 2c4dA1 ILE 323 HA -0.05 0.16 0.26 -0.75 4.18 3.80 2c4dA1 ILE 323 HB -0.00 0.28 0.02 -0.04 1.89 2.14 2c4dA1 ILE 323 HG12 -0.01 -0.11 -0.36 -0.04 1.49 0.96 2c4dA1 ILE 323 HG13 -0.02 -0.09 0.01 -0.04 1.21 1.08 2c4dA1 ILE 323 HG23 -0.12 -0.04 -0.19 -0.04 0.93 0.54 2c4dA1 ILE 323 HD13 0.10 0.04 -0.09 -0.04 0.88 0.89 2c4dA1 ASP 324 H -0.05 0.21 0.03 -0.55 8.40 8.04 2c4dA1 ASP 324 HA -0.08 0.19 0.56 -0.75 4.63 4.54 2c4dA1 ASP 324 HB2 -0.05 -0.02 0.20 -0.04 2.71 2.80 2c4dA1 ASP 324 HB3 -0.05 0.05 0.18 -0.04 2.70 2.85 2c4dA1 ASN 325 H -0.07 0.39 -0.26 -0.55 8.53 8.04 2c4dA1 ASN 325 HA -0.14 0.11 0.37 -0.75 4.76 4.35 2c4dA1 ASN 325 HB2 -0.19 0.07 -0.47 -0.04 2.88 2.24 2c4dA1 ASN 325 HB3 -0.37 -0.00 -0.14 -0.04 2.79 2.24 2c4dA1 ASN 325 HD21 -0.49 0.01 0.04 -0.04 7.03 6.55 2c4dA1 ASN 325 HD22 -0.34 0.00 0.01 -0.04 7.74 7.37 2c4dA1 PHE 326 H -0.75 0.18 0.06 -0.55 8.34 7.29 2c4dA1 PHE 326 HA -2.25 0.04 0.22 -0.75 4.62 1.88 2c4dA1 PHE 326 HB2 -0.18 0.14 -0.10 -0.04 3.15 2.97 2c4dA1 PHE 326 HB3 -0.21 0.03 0.07 -0.04 3.06 2.92 2c4dA1 PHE 326 HD2 -0.77 0.03 -0.30 -0.04 7.28 6.19 2c4dA1 PHE 326 HE2 -0.08 0.02 -0.20 -0.04 7.38 7.08 2c4dA1 PHE 326 HZ 0.08 -0.02 -0.51 -0.04 7.32 6.83 2c4dA1 GLY 327 H -0.03 -0.05 -0.44 -0.55 8.43 7.36 2c4dA1 GLY 327 HA2 0.25 0.34 0.67 -0.51 4.01 4.76 2c4dA1 GLY 327 HA3 0.14 0.04 -0.10 -0.51 4.01 3.58 2c4dA1 TYR 328 H 0.33 0.51 0.32 -0.55 8.29 8.90 2c4dA1 TYR 328 HA 0.16 0.23 0.40 -0.75 4.56 4.59 2c4dA1 TYR 328 HB2 0.09 0.17 0.12 -0.04 3.06 3.40 2c4dA1 TYR 328 HB3 0.07 -0.13 0.15 -0.04 2.98 3.02 2c4dA1 TYR 328 HD2 0.01 0.11 -0.02 -0.04 7.15 7.21 2c4dA1 TYR 328 HE2 -0.01 -0.02 0.00 -0.04 6.85 6.78 2c4dA1 ASN 329 H 0.19 0.67 0.04 -0.55 8.53 8.88 2c4dA1 ASN 329 HA 0.09 0.07 0.37 -0.75 4.76 4.53 2c4dA1 ASN 329 HB2 0.06 0.07 -0.03 -0.04 2.88 2.94 2c4dA1 ASN 329 HB3 0.05 -0.01 0.07 -0.04 2.79 2.85 2c4dA1 ASN 329 HD21 0.05 -0.09 -0.21 -0.04 7.03 6.74 2c4dA1 ASN 329 HD22 0.05 0.03 -0.23 -0.04 7.74 7.55 2c4dA1 GLN 330 H 0.13 0.28 -0.57 -0.55 8.47 7.76 2c4dA1 GLN 330 HA -0.03 0.22 0.89 -0.75 4.36 4.69 2c4dA1 GLN 330 HB2 0.21 -0.13 0.05 -0.04 2.15 2.24 2c4dA1 GLN 330 HB3 0.00 -0.02 0.19 -0.04 2.02 2.14 2c4dA1 GLN 330 HG2 -0.08 0.04 0.07 -0.04 2.40 2.39 2c4dA1 GLN 330 HG3 -0.03 0.08 -0.10 -0.04 2.39 2.30 2c4dA1 GLN 330 HE21 0.02 0.23 -0.05 -0.04 6.97 7.13 2c4dA1 GLN 330 HE22 -0.01 -0.01 -0.13 -0.04 7.69 7.50 2c4dA1 GLY 331 H -0.06 0.47 -0.28 -0.55 8.43 8.01 2c4dA1 GLY 331 HA2 -0.25 0.06 0.23 -0.51 4.01 3.54 2c4dA1 GLY 331 HA3 -0.28 0.05 0.47 -0.51 4.01 3.74 2c4dA1 TRP 332 H 0.19 0.37 -0.09 -0.55 7.97 7.89 2c4dA1 TRP 332 HA -0.19 0.02 0.44 -0.75 4.62 4.13 2c4dA1 TRP 332 HB2 0.05 0.02 -0.45 -0.04 3.23 2.80 2c4dA1 TRP 332 HB3 0.05 0.10 -0.24 -0.04 3.23 3.11 2c4dA1 TRP 332 HD1 -0.16 0.12 -0.25 -0.04 7.22 6.89 2c4dA1 TRP 332 HE1 -0.49 -0.01 -0.03 -0.04 10.20 9.63 2c4dA1 TRP 332 HE3 0.08 0.21 -0.14 -0.04 7.59 7.70 2c4dA1 TRP 332 HZ2 -0.62 -0.03 -0.04 -0.04 7.44 6.71 2c4dA1 TRP 332 HZ3 0.20 0.05 -0.51 -0.04 7.13 6.83 2c4dA1 TRP 332 HH2 0.37 0.06 -0.14 -0.04 7.19 7.43 2c4dA1 ARG 333 H 0.72 0.16 0.18 -0.55 8.46 8.96 2c4dA1 ARG 333 HA 0.16 0.24 0.86 -0.75 4.34 4.85 2c4dA1 ARG 333 HB2 0.01 -0.05 0.02 -0.04 1.90 1.84 2c4dA1 ARG 333 HB3 0.04 -0.06 0.03 -0.04 1.80 1.77 2c4dA1 ARG 333 HG2 -0.05 0.11 -0.44 -0.04 1.67 1.25 2c4dA1 ARG 333 HG3 -0.02 -0.01 -0.07 -0.04 1.67 1.53 2c4dA1 ARG 333 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 2c4dA1 ARG 333 HD3 -0.09 0.09 -0.07 -0.04 3.22 3.10 2c4dA1 VAL 334 H 0.13 0.29 0.15 -0.55 8.24 8.26 2c4dA1 VAL 334 HA 0.09 0.11 0.27 -0.75 4.13 3.85 2c4dA1 VAL 334 HB 0.06 0.03 0.11 -0.04 2.12 2.29 2c4dA1 VAL 334 HG13 0.04 0.01 -0.09 -0.04 0.97 0.89 2c4dA1 VAL 334 HG23 0.09 0.08 -0.29 -0.04 0.95 0.79 2c4dA1 ASP 335 H 0.03 0.07 -0.15 -0.55 8.40 7.81 2c4dA1 ASP 335 HA 0.00 0.21 0.49 -0.75 4.63 4.57 2c4dA1 ASP 335 HB2 -0.01 -0.02 0.17 -0.04 2.71 2.82 2c4dA1 ASP 335 HB3 0.01 0.04 0.04 -0.04 2.70 2.75 2c4dA1 LYS 336 H -0.05 0.25 -0.60 -0.55 8.42 7.46 2c4dA1 LYS 336 HA -0.17 0.06 0.81 -0.75 4.32 4.27 2c4dA1 LYS 336 HB2 -0.62 -0.04 -0.05 -0.04 1.87 1.11 2c4dA1 LYS 336 HB3 -0.89 -0.01 0.01 -0.04 1.79 0.86 2c4dA1 LYS 336 HG2 -0.16 0.06 0.02 -0.04 1.46 1.34 2c4dA1 LYS 336 HG3 -0.14 -0.09 -0.38 -0.04 1.46 0.81 2c4dA1 LYS 336 HD2 -0.18 0.01 -0.03 -0.04 1.69 1.46 2c4dA1 LYS 336 HD3 -0.20 -0.01 0.01 -0.04 1.68 1.44 2c4dA1 LYS 336 HE2 -0.07 -0.01 -0.00 -0.04 2.99 2.87 2c4dA1 LYS 336 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.84 2c4dA1 HIS 337 H 0.04 0.26 0.01 -0.55 8.41 8.19 2c4dA1 HIS 337 HA 0.13 0.45 0.96 -0.75 4.63 5.42 2c4dA1 HIS 337 HB2 0.23 0.01 0.16 -0.04 3.26 3.62 2c4dA1 HIS 337 HB3 0.22 -0.02 -0.01 -0.04 3.20 3.34 2c4dA1 HIS 337 HD2 -0.17 0.15 -0.28 -0.04 6.97 6.63 2c4dA1 HIS 337 HE1 -0.22 0.12 0.08 -0.04 7.75 7.68 2c4dA1 PRO 338 HA -0.07 0.06 0.49 -0.51 4.44 4.41 2c4dA1 PRO 338 HB2 0.17 -0.05 0.00 -0.04 2.28 2.36 2c4dA1 PRO 338 HB3 -0.10 0.09 0.10 -0.04 2.02 2.06 2c4dA1 PRO 338 HG2 -0.05 0.00 0.01 -0.04 2.03 1.95 2c4dA1 PRO 338 HG3 0.01 0.04 0.00 -0.04 2.03 2.05 2c4dA1 PRO 338 HD2 0.21 0.17 0.21 -0.04 3.68 4.23 2c4dA1 PRO 338 HD3 0.08 0.13 -0.25 -0.04 3.65 3.57 2c4dA1 ARG 339 H -0.39 0.20 0.28 -0.55 8.46 8.00 2c4dA1 ARG 339 HA -0.14 0.23 1.08 -0.75 4.34 4.75 2c4dA1 ARG 339 HB2 -0.62 -0.01 0.10 -0.04 1.90 1.32 2c4dA1 ARG 339 HB3 -0.99 -0.04 -0.02 -0.04 1.80 0.71 2c4dA1 ARG 339 HG2 -0.31 -0.08 -0.06 -0.04 1.67 1.18 2c4dA1 ARG 339 HG3 0.09 0.13 -0.36 -0.04 1.67 1.49 2c4dA1 ARG 339 HD2 -0.74 -0.00 -0.02 -0.04 3.22 2.42 2c4dA1 ARG 339 HD3 -0.33 -0.11 -0.09 -0.04 3.22 2.65 2c4dA1 PHE 340 H -0.01 0.64 0.36 -0.55 8.34 8.77 2c4dA1 PHE 340 HA 0.04 0.16 0.88 -0.75 4.62 4.94 2c4dA1 PHE 340 HB2 0.09 -0.04 -0.03 -0.04 3.15 3.13 2c4dA1 PHE 340 HB3 0.10 0.01 -0.06 -0.04 3.06 3.06 2c4dA1 PHE 340 HD2 0.22 -0.00 -0.10 -0.04 7.28 7.36 2c4dA1 PHE 340 HE2 0.18 0.04 -0.09 -0.04 7.38 7.46 2c4dA1 PHE 340 HZ 0.01 0.17 0.07 -0.04 7.32 7.53 2c4dA1 VAL 341 H 0.22 0.22 0.10 -0.55 8.24 8.23 2c4dA1 VAL 341 HA 0.14 0.34 1.03 -0.75 4.13 4.89 2c4dA1 VAL 341 HB 0.14 -0.02 0.04 -0.04 2.12 2.24 2c4dA1 VAL 341 HG13 0.11 -0.00 -0.29 -0.04 0.97 0.74 2c4dA1 VAL 341 HG23 0.20 0.00 -0.21 -0.04 0.95 0.89 2c4dA1 VAL 342 H 0.11 0.75 0.16 -0.55 8.24 8.71 2c4dA1 VAL 342 HA 0.08 0.10 0.63 -0.75 4.13 4.18 2c4dA1 VAL 342 HB 0.10 0.14 -0.41 -0.04 2.12 1.91 2c4dA1 VAL 342 HG13 0.10 -0.01 -0.35 -0.04 0.97 0.67 2c4dA1 VAL 342 HG23 0.04 0.01 -0.24 -0.04 0.95 0.72 2c4dA1 ASP 343 H 0.05 0.27 0.04 -0.55 8.40 8.21 2c4dA1 ASP 343 HA 0.04 0.02 0.56 -0.75 4.63 4.50 2c4dA1 ASP 343 HB2 0.03 0.08 -0.01 -0.04 2.71 2.77 2c4dA1 ASP 343 HB3 0.03 0.12 0.16 -0.04 2.70 2.97 2c4dA1 LEU 344 H 0.04 0.12 0.29 -0.55 8.37 8.27 2c4dA1 LEU 344 HA 0.03 0.07 0.87 -0.75 4.35 4.57 2c4dA1 LEU 344 HB2 0.04 -0.04 0.02 -0.04 1.64 1.62 2c4dA1 LEU 344 HB3 0.03 0.07 0.05 -0.04 1.64 1.75 2c4dA1 LEU 344 HG 0.05 0.10 -0.24 -0.04 1.64 1.51 2c4dA1 LEU 344 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.76 2c4dA1 LEU 344 HD23 0.03 0.00 -0.18 -0.04 0.89 0.70 2c4dA1 THR 345 H 0.02 -0.09 0.17 -0.55 8.28 7.83 2c4dA1 THR 345 HA 0.01 0.29 0.86 -0.75 4.39 4.79 2c4dA1 THR 345 HB 0.00 0.09 0.10 -0.04 4.32 4.47 2c4dA1 THR 345 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.11 2c4dA1 GLY 346 H 0.01 0.14 0.06 -0.55 8.43 8.10 2c4dA1 GLY 346 HA2 0.01 -0.12 0.17 -0.51 4.01 3.56 2c4dA1 GLY 346 HA3 0.01 0.19 0.27 -0.51 4.01 3.97 2c4dA1 ASP 347 H -0.00 0.02 -0.21 -0.55 8.40 7.66 2c4dA1 ASP 347 HA -0.01 0.27 0.59 -0.75 4.63 4.73 2c4dA1 ASP 347 HB2 -0.02 0.07 0.13 -0.04 2.71 2.84 2c4dA1 ASP 347 HB3 -0.01 0.08 -0.01 -0.04 2.70 2.71 2c4dA1 GLY 348 H 0.00 -0.06 -0.33 -0.55 8.43 7.49 2c4dA1 GLY 348 HA2 0.00 -0.06 0.27 -0.51 4.01 3.71 2c4dA1 GLY 348 HA3 -0.00 0.25 0.64 -0.51 4.01 4.39 2c4dA1 CYS 349 H -0.01 0.01 -0.39 -0.55 8.50 7.56 2c4dA1 CYS 349 HA -0.01 0.23 0.63 -0.75 4.58 4.68 2c4dA1 CYS 349 HB2 -0.06 -0.07 -0.05 -0.04 2.97 2.74 2c4dA1 CYS 349 HB3 -0.08 0.06 -0.21 -0.04 2.97 2.70 2c4dA1 ALA 350 H 0.03 0.54 0.33 -0.55 8.40 8.75 2c4dA1 ALA 350 HA 0.05 -0.14 -0.15 -0.75 4.34 3.35 2c4dA1 ALA 350 HB3 0.09 0.01 -0.20 -0.04 1.41 1.27 2c4dA1 ASP 351 H 0.09 0.47 -0.16 -0.55 8.40 8.25 2c4dA1 ASP 351 HA 0.29 0.14 0.90 -0.75 4.63 5.20 2c4dA1 ASP 351 HB2 0.08 0.11 0.17 -0.04 2.71 3.02 2c4dA1 ASP 351 HB3 0.12 0.11 0.28 -0.04 2.70 3.17 2c4dA1 ILE 352 H 0.11 0.45 0.31 -0.55 8.25 8.57 2c4dA1 ILE 352 HA 0.01 0.34 1.14 -0.75 4.18 4.92 2c4dA1 ILE 352 HB -0.26 0.00 0.10 -0.04 1.89 1.69 2c4dA1 ILE 352 HG12 -0.14 0.05 -0.17 -0.04 1.49 1.19 2c4dA1 ILE 352 HG13 -0.08 -0.05 -0.53 -0.04 1.21 0.50 2c4dA1 ILE 352 HG23 -0.86 -0.01 -0.32 -0.04 0.93 -0.29 2c4dA1 ILE 352 HD13 -0.82 -0.01 -0.20 -0.04 0.88 -0.19 2c4dA1 VAL 353 H 0.02 0.61 0.34 -0.55 8.24 8.66 2c4dA1 VAL 353 HA 0.03 0.31 0.97 -0.75 4.13 4.70 2c4dA1 VAL 353 HB 0.02 -0.04 -0.12 -0.04 2.12 1.94 2c4dA1 VAL 353 HG13 0.13 0.00 -0.10 -0.04 0.97 0.97 2c4dA1 VAL 353 HG23 -0.16 0.01 -0.13 -0.04 0.95 0.63 2c4dA1 GLY 354 H 0.26 0.60 0.33 -0.55 8.43 9.08 2c4dA1 GLY 354 HA2 0.20 0.33 0.98 -0.51 4.01 5.00 2c4dA1 GLY 354 HA3 0.27 -0.04 0.30 -0.51 4.01 4.04 2c4dA1 PHE 355 H 0.61 0.78 0.15 -0.55 8.34 9.32 2c4dA1 PHE 355 HA 0.19 -0.02 0.84 -0.75 4.62 4.88 2c4dA1 PHE 355 HB2 0.14 -0.01 0.24 -0.04 3.15 3.48 2c4dA1 PHE 355 HB3 0.02 0.29 0.15 -0.04 3.06 3.48 2c4dA1 PHE 355 HD2 0.04 0.19 -0.02 -0.04 7.28 7.44 2c4dA1 PHE 355 HE2 0.19 -0.05 -0.23 -0.04 7.38 7.25 2c4dA1 PHE 355 HZ 0.04 0.02 -0.18 -0.04 7.32 7.16 2c4dA1 GLY 356 H 0.29 0.48 0.30 -0.55 8.43 8.96 2c4dA1 GLY 356 HA2 -0.51 0.14 0.34 -0.51 4.01 3.46 2c4dA1 GLY 356 HA3 -0.22 -0.07 0.35 -0.51 4.01 3.56 2c4dA1 GLU 357 H -0.51 0.16 0.16 -0.55 8.60 7.86 2c4dA1 GLU 357 HA 0.12 0.08 0.47 -0.75 4.29 4.20 2c4dA1 GLU 357 HB2 -0.22 0.11 0.17 -0.04 2.09 2.10 2c4dA1 GLU 357 HB3 -0.10 -0.05 0.14 -0.04 1.99 1.93 2c4dA1 GLU 357 HG2 -0.05 0.05 0.01 -0.04 2.34 2.31 2c4dA1 GLU 357 HG3 -0.00 -0.04 -0.12 -0.04 2.34 2.13 2c4dA1 ASN 358 H 0.06 -0.02 0.01 -0.55 8.53 8.04 2c4dA1 ASN 358 HA 0.02 0.12 0.88 -0.75 4.76 5.03 2c4dA1 ASN 358 HB2 0.08 0.00 -0.02 -0.04 2.88 2.90 2c4dA1 ASN 358 HB3 0.02 0.04 0.02 -0.04 2.79 2.82 2c4dA1 ASN 358 HD21 0.01 0.03 -0.05 -0.04 7.03 6.98 2c4dA1 ASN 358 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 2c4dA1 SER 359 H 0.11 -0.01 0.04 -0.55 8.46 8.05 2c4dA1 SER 359 HA -0.18 0.21 0.76 -0.75 4.49 4.53 2c4dA1 SER 359 HB2 -1.25 -0.04 -0.10 -0.04 3.95 2.51 2c4dA1 SER 359 HB3 -0.66 0.07 0.04 -0.04 3.93 3.34 2c4dA1 VAL 360 H -0.24 0.63 0.35 -0.55 8.24 8.43 2c4dA1 VAL 360 HA -0.01 0.23 0.95 -0.75 4.13 4.55 2c4dA1 VAL 360 HB -0.18 -0.14 0.18 -0.04 2.12 1.93 2c4dA1 VAL 360 HG13 -0.33 0.01 -0.15 -0.04 0.97 0.45 2c4dA1 VAL 360 HG23 -0.10 0.03 -0.01 -0.04 0.95 0.83 2c4dA1 TRP 361 H 0.39 0.66 0.36 -0.55 7.97 8.83 2c4dA1 TRP 361 HA 0.10 0.29 1.17 -0.75 4.62 5.43 2c4dA1 TRP 361 HB2 0.28 -0.03 0.10 -0.04 3.23 3.54 2c4dA1 TRP 361 HB3 0.09 0.02 0.03 -0.04 3.23 3.33 2c4dA1 TRP 361 HD1 0.39 0.08 -0.05 -0.04 7.22 7.60 2c4dA1 TRP 361 HE1 -0.03 -0.16 -0.02 -0.04 10.20 9.95 2c4dA1 TRP 361 HE3 0.03 0.09 -0.26 -0.04 7.59 7.41 2c4dA1 TRP 361 HZ2 -0.02 -0.02 -0.06 -0.04 7.44 7.30 2c4dA1 TRP 361 HZ3 0.01 0.01 -0.20 -0.04 7.13 6.91 2c4dA1 TRP 361 HH2 -0.00 0.02 -0.06 -0.04 7.19 7.11 2c4dA1 ALA 362 H 0.30 0.62 0.41 -0.55 8.40 9.19 2c4dA1 ALA 362 HA 0.21 0.36 1.09 -0.75 4.34 5.24 2c4dA1 ALA 362 HB3 0.09 -0.02 0.01 -0.04 1.41 1.46 2c4dA1 CYS 363 H 0.11 0.54 0.25 -0.55 8.50 8.85 2c4dA1 CYS 363 HA 0.20 0.20 0.61 -0.75 4.58 4.83 2c4dA1 CYS 363 HB2 0.38 -0.00 -0.37 -0.04 2.97 2.93 2c4dA1 CYS 363 HB3 -0.05 -0.04 -0.03 -0.04 2.97 2.82 2c4dA1 MET 364 H 0.15 0.26 0.06 -0.55 8.47 8.39 2c4dA1 MET 364 HA 0.10 0.02 0.59 -0.75 4.52 4.48 2c4dA1 MET 364 HB2 0.04 0.02 0.08 -0.04 2.15 2.25 2c4dA1 MET 364 HB3 0.01 0.10 0.00 -0.04 2.03 2.10 2c4dA1 MET 364 HG2 0.08 0.01 -0.09 -0.04 2.63 2.58 2c4dA1 MET 364 HG3 0.04 0.07 -0.06 -0.04 2.56 2.57 2c4dA1 MET 364 HE3 0.04 0.03 -0.12 -0.04 2.10 2.01 2c4dA1 ASN 365 H -0.10 0.11 0.20 -0.55 8.53 8.20 2c4dA1 ASN 365 HA -1.33 0.14 0.59 -0.75 4.76 3.41 2c4dA1 ASN 365 HB2 -0.50 0.29 0.13 -0.04 2.88 2.76 2c4dA1 ASN 365 HB3 -0.23 -0.00 -0.01 -0.04 2.79 2.51 2c4dA1 ASN 365 HD21 -0.14 0.40 0.08 -0.04 7.03 7.33 2c4dA1 ASN 365 HD22 -0.12 0.32 -0.09 -0.04 7.74 7.82 2c4dA1 LYS 366 H -0.35 1.00 0.46 -0.55 8.42 8.97 2c4dA1 LYS 366 HA -0.09 0.13 0.51 -0.75 4.32 4.12 2c4dA1 LYS 366 HB2 -0.11 -0.04 0.00 -0.04 1.87 1.69 2c4dA1 LYS 366 HB3 -0.06 -0.01 0.04 -0.04 1.79 1.71 2c4dA1 LYS 366 HG2 -0.03 0.01 -0.01 -0.04 1.46 1.39 2c4dA1 LYS 366 HG3 -0.04 0.03 -0.17 -0.04 1.46 1.24 2c4dA1 LYS 366 HD2 -0.01 0.01 -0.27 -0.04 1.69 1.38 2c4dA1 LYS 366 HD3 -0.01 -0.04 -0.08 -0.04 1.68 1.50 2c4dA1 LYS 366 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 2c4dA1 LYS 366 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.86 2c4dA1 GLY 367 H -0.20 0.01 -0.32 -0.55 8.43 7.38 2c4dA1 GLY 367 HA2 -0.08 0.02 0.22 -0.51 4.01 3.66 2c4dA1 GLY 367 HA3 -0.06 0.27 0.81 -0.51 4.01 4.52 2c4dA1 ASP 368 H -0.10 0.00 -0.07 -0.55 8.40 7.68 2c4dA1 ASP 368 HA -0.04 0.22 0.90 -0.75 4.63 4.96 2c4dA1 ASP 368 HB2 -0.02 0.04 0.08 -0.04 2.71 2.77 2c4dA1 ASP 368 HB3 -0.03 0.07 -0.01 -0.04 2.70 2.69 2c4dA1 GLY 369 H -0.17 -0.06 0.10 -0.55 8.43 7.75 2c4dA1 GLY 369 HA2 -0.08 0.06 0.32 -0.51 4.01 3.80 2c4dA1 GLY 369 HA3 0.02 0.15 0.78 -0.51 4.01 4.45 2c4dA1 THR 370 H -0.11 -0.12 0.04 -0.55 8.28 7.55 2c4dA1 THR 370 HA 0.15 0.26 0.82 -0.75 4.39 4.86 2c4dA1 THR 370 HB 0.05 0.08 0.13 -0.04 4.32 4.55 2c4dA1 THR 370 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 2c4dA1 PHE 371 H 0.18 0.30 0.20 -0.55 8.34 8.47 2c4dA1 PHE 371 HA -0.00 0.15 0.94 -0.75 4.62 4.96 2c4dA1 PHE 371 HB2 -0.02 0.06 -0.06 -0.04 3.15 3.09 2c4dA1 PHE 371 HB3 -0.01 0.09 -0.16 -0.04 3.06 2.95 2c4dA1 PHE 371 HD2 -0.03 -0.00 -0.49 -0.04 7.28 6.72 2c4dA1 PHE 371 HE2 -0.04 0.01 -0.13 -0.04 7.38 7.18 2c4dA1 PHE 371 HZ -0.03 0.07 -0.16 -0.04 7.32 7.15 2c4dA1 GLY 372 H 0.15 0.37 0.16 -0.55 8.43 8.57 2c4dA1 GLY 372 HA2 0.06 0.10 0.66 -0.51 4.01 4.33 2c4dA1 GLY 372 HA3 0.07 0.02 0.41 -0.51 4.01 4.00 2c4dA1 PRO 373 HA 0.07 0.08 0.66 -0.51 4.44 4.74 2c4dA1 PRO 373 HB2 0.07 0.10 0.06 -0.04 2.28 2.48 2c4dA1 PRO 373 HB3 0.05 0.01 0.13 -0.04 2.02 2.17 2c4dA1 PRO 373 HG2 0.07 0.07 0.03 -0.04 2.03 2.15 2c4dA1 PRO 373 HG3 0.05 0.03 0.08 -0.04 2.03 2.15 2c4dA1 PRO 373 HD2 0.06 0.06 0.23 -0.04 3.68 3.99 2c4dA1 PRO 373 HD3 0.05 0.13 0.21 -0.04 3.65 4.00 2c4dA1 ILE 374 H 0.08 0.04 0.15 -0.55 8.25 7.98 2c4dA1 ILE 374 HA 0.23 0.21 0.42 -0.75 4.18 4.29 2c4dA1 ILE 374 HB 0.03 -0.05 0.08 -0.04 1.89 1.91 2c4dA1 ILE 374 HG12 0.48 0.01 0.01 -0.04 1.49 1.95 2c4dA1 ILE 374 HG13 0.35 0.12 -0.05 -0.04 1.21 1.59 2c4dA1 ILE 374 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.85 2c4dA1 ILE 374 HD13 -0.69 -0.02 -0.09 -0.04 0.88 0.04 2c4dA1 MET 375 H 0.34 0.63 0.42 -0.55 8.47 9.32 2c4dA1 MET 375 HA 0.17 0.16 0.85 -0.75 4.52 4.94 2c4dA1 MET 375 HB2 0.11 -0.13 0.00 -0.04 2.15 2.09 2c4dA1 MET 375 HB3 0.06 0.05 -0.01 -0.04 2.03 2.09 2c4dA1 MET 375 HG2 0.10 0.11 -0.20 -0.04 2.63 2.60 2c4dA1 MET 375 HG3 0.14 0.08 -0.19 -0.04 2.56 2.55 2c4dA1 MET 375 HE3 0.03 0.01 -0.05 -0.04 2.10 2.05 2c4dA1 LYS 376 H 0.01 0.22 0.10 -0.55 8.42 8.20 2c4dA1 LYS 376 HA -0.86 0.14 0.84 -0.75 4.32 3.68 2c4dA1 LYS 376 HB2 -0.64 -0.01 0.04 -0.04 1.87 1.21 2c4dA1 LYS 376 HB3 -0.19 0.02 0.17 -0.04 1.79 1.75 2c4dA1 LYS 376 HG2 -0.35 0.02 -0.32 -0.04 1.46 0.77 2c4dA1 LYS 376 HG3 -0.84 -0.03 -0.09 -0.04 1.46 0.47 2c4dA1 LYS 376 HD2 -0.13 0.02 -0.03 -0.04 1.69 1.51 2c4dA1 LYS 376 HD3 -0.18 -0.00 -0.10 -0.04 1.68 1.37 2c4dA1 LYS 376 HE2 -0.16 -0.02 -0.09 -0.04 2.99 2.68 2c4dA1 LYS 376 HE3 -0.25 -0.01 -0.05 -0.04 2.99 2.64 2c4dA1 LEU 377 H -0.31 0.60 0.26 -0.55 8.37 8.37 2c4dA1 LEU 377 HA -0.09 0.08 0.36 -0.75 4.35 3.95 2c4dA1 LEU 377 HB2 -0.15 0.03 0.09 -0.04 1.64 1.57 2c4dA1 LEU 377 HB3 -0.09 -0.01 -0.11 -0.04 1.64 1.40 2c4dA1 LEU 377 HG -0.03 -0.01 -0.16 -0.04 1.64 1.40 2c4dA1 LEU 377 HD13 -0.04 -0.00 -0.14 -0.04 0.93 0.70 2c4dA1 LEU 377 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 2c4dA1 ILE 378 H -0.24 0.26 0.22 -0.55 8.25 7.94 2c4dA1 ILE 378 HA -0.12 0.14 0.48 -0.75 4.18 3.92 2c4dA1 ILE 378 HB -0.08 0.24 -0.28 -0.04 1.89 1.73 2c4dA1 ILE 378 HG12 -0.07 -0.08 -0.19 -0.04 1.49 1.11 2c4dA1 ILE 378 HG13 -0.06 0.04 0.09 -0.04 1.21 1.24 2c4dA1 ILE 378 HG23 -0.10 -0.04 -0.23 -0.04 0.93 0.52 2c4dA1 ILE 378 HD13 -0.03 0.05 -0.15 -0.04 0.88 0.70 2c4dA1 ASP 379 H -0.09 0.22 0.05 -0.55 8.40 8.03 2c4dA1 ASP 379 HA -0.12 0.21 0.91 -0.75 4.63 4.87 2c4dA1 ASP 379 HB2 -0.06 -0.03 0.21 -0.04 2.71 2.79 2c4dA1 ASP 379 HB3 -0.05 0.08 0.20 -0.04 2.70 2.88 2c4dA1 ASP 380 H -0.11 0.34 -0.27 -0.55 8.40 7.81 2c4dA1 ASP 380 HA -0.06 0.12 0.49 -0.75 4.63 4.42 2c4dA1 ASP 380 HB2 -0.07 -0.04 -0.35 -0.04 2.71 2.22 2c4dA1 ASP 380 HB3 -0.12 0.02 -0.18 -0.04 2.70 2.38 2c4dA1 MET 381 H -0.37 0.15 0.01 -0.55 8.47 7.71 2c4dA1 MET 381 HA -2.47 0.01 0.18 -0.75 4.52 1.49 2c4dA1 MET 381 HB2 -0.20 0.13 -0.10 -0.04 2.15 1.94 2c4dA1 MET 381 HB3 -0.84 0.04 0.05 -0.04 2.03 1.24 2c4dA1 MET 381 HG2 -1.32 -0.00 -0.10 -0.04 2.63 1.16 2c4dA1 MET 381 HG3 -0.40 -0.08 -0.32 -0.04 2.56 1.72 2c4dA1 MET 381 HE3 -0.02 -0.00 -0.26 -0.04 2.10 1.77 2c4dA1 THR 382 H -0.17 -0.01 -0.25 -0.55 8.28 7.30 2c4dA1 THR 382 HA 0.05 0.40 0.56 -0.75 4.39 4.64 2c4dA1 THR 382 HB 0.04 0.12 -0.33 -0.04 4.32 4.11 2c4dA1 THR 382 HG23 -0.01 0.13 -0.79 -0.04 1.22 0.52 2c4dA1 VAL 383 H 0.08 0.40 0.17 -0.55 8.24 8.35 2c4dA1 VAL 383 HA 0.09 0.20 0.56 -0.75 4.13 4.23 2c4dA1 VAL 383 HB 0.04 0.01 0.29 -0.04 2.12 2.42 2c4dA1 VAL 383 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.86 2c4dA1 VAL 383 HG23 -0.07 0.04 0.12 -0.04 0.95 1.00 2c4dA1 SER 384 H 0.05 0.74 0.18 -0.55 8.46 8.88 2c4dA1 SER 384 HA 0.03 0.03 0.30 -0.75 4.49 4.09 2c4dA1 SER 384 HB2 0.02 -0.02 0.07 -0.04 3.95 3.97 2c4dA1 SER 384 HB3 0.02 0.08 0.17 -0.04 3.93 4.16 2c4dA1 LYS 385 H 0.10 -0.01 -0.59 -0.55 8.42 7.37 2c4dA1 LYS 385 HA 0.08 0.18 0.75 -0.75 4.32 4.58 2c4dA1 LYS 385 HB2 0.16 -0.22 -0.03 -0.04 1.87 1.74 2c4dA1 LYS 385 HB3 0.19 -0.02 0.13 -0.04 1.79 2.04 2c4dA1 LYS 385 HG2 0.03 -0.02 -0.18 -0.04 1.46 1.26 2c4dA1 LYS 385 HG3 0.01 -0.03 -0.08 -0.04 1.46 1.32 2c4dA1 LYS 385 HD2 0.02 0.02 0.10 -0.04 1.69 1.79 2c4dA1 LYS 385 HD3 0.05 -0.02 0.07 -0.04 1.68 1.74 2c4dA1 LYS 385 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2c4dA1 LYS 385 HE3 0.02 0.03 -0.07 -0.04 2.99 2.94 2c4dA1 GLY 386 H 0.17 0.49 -0.11 -0.55 8.43 8.43 2c4dA1 GLY 386 HA2 0.01 0.04 0.18 -0.51 4.01 3.73 2c4dA1 GLY 386 HA3 -0.04 0.09 0.57 -0.51 4.01 4.12 2c4dA1 TRP 387 H 0.41 0.50 0.11 -0.55 7.97 8.44 2c4dA1 TRP 387 HA -0.05 0.03 0.58 -0.75 4.62 4.42 2c4dA1 TRP 387 HB2 -0.02 0.06 -0.35 -0.04 3.23 2.88 2c4dA1 TRP 387 HB3 -0.05 0.06 -0.26 -0.04 3.23 2.95 2c4dA1 TRP 387 HD1 -0.05 0.07 -0.43 -0.04 7.22 6.78 2c4dA1 TRP 387 HE1 -0.15 0.02 -0.08 -0.04 10.20 9.95 2c4dA1 TRP 387 HE3 -0.06 0.10 -0.24 -0.04 7.59 7.36 2c4dA1 TRP 387 HZ2 -0.46 -0.01 -0.08 -0.04 7.44 6.84 2c4dA1 TRP 387 HZ3 0.01 0.01 -0.36 -0.04 7.13 6.74 2c4dA1 TRP 387 HH2 0.06 0.06 -0.22 -0.04 7.19 7.05 2c4dA1 THR 388 H 0.01 0.16 0.22 -0.55 8.28 8.12 2c4dA1 THR 388 HA 0.02 0.27 0.84 -0.75 4.39 4.76 2c4dA1 THR 388 HB -0.03 -0.02 0.15 -0.04 4.32 4.38 2c4dA1 THR 388 HG23 -0.04 0.06 -0.17 -0.04 1.22 1.03 2c4dA1 LEU 389 H -0.00 0.26 0.16 -0.55 8.37 8.24 2c4dA1 LEU 389 HA 0.04 0.23 0.57 -0.75 4.35 4.43 2c4dA1 LEU 389 HB2 0.01 -0.01 0.10 -0.04 1.64 1.69 2c4dA1 LEU 389 HB3 0.02 0.04 0.08 -0.04 1.64 1.74 2c4dA1 LEU 389 HG -0.01 0.00 -0.19 -0.04 1.64 1.41 2c4dA1 LEU 389 HD13 0.01 0.05 0.01 -0.04 0.93 0.95 2c4dA1 LEU 389 HD23 0.02 0.01 -0.05 -0.04 0.89 0.82 2c4dA1 GLN 390 H -0.00 0.01 -0.13 -0.55 8.47 7.80 2c4dA1 GLN 390 HA 0.03 0.14 0.41 -0.75 4.36 4.19 2c4dA1 GLN 390 HB2 -0.02 -0.03 0.04 -0.04 2.15 2.11 2c4dA1 GLN 390 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 2c4dA1 GLN 390 HG2 0.00 0.01 0.03 -0.04 2.40 2.40 2c4dA1 GLN 390 HG3 0.01 0.04 0.02 -0.04 2.39 2.42 2c4dA1 GLN 390 HE21 -0.01 0.10 0.07 -0.04 6.97 7.09 2c4dA1 GLN 390 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 2c4dA1 LYS 391 H -0.03 0.03 -0.22 -0.55 8.42 7.65 2c4dA1 LYS 391 HA 0.09 0.21 1.06 -0.75 4.32 4.93 2c4dA1 LYS 391 HB2 -0.22 -0.01 0.06 -0.04 1.87 1.66 2c4dA1 LYS 391 HB3 -0.38 -0.04 0.14 -0.04 1.79 1.47 2c4dA1 LYS 391 HG2 -0.46 0.05 -0.05 -0.04 1.46 0.97 2c4dA1 LYS 391 HG3 -0.17 -0.10 -0.17 -0.04 1.46 0.97 2c4dA1 LYS 391 HD2 -0.38 0.01 -0.02 -0.04 1.69 1.26 2c4dA1 LYS 391 HD3 -0.29 0.02 0.01 -0.04 1.68 1.38 2c4dA1 LYS 391 HE2 -0.51 -0.01 0.03 -0.04 2.99 2.46 2c4dA1 LYS 391 HE3 -1.74 0.00 0.02 -0.04 2.99 1.23 2c4dA1 THR 392 H 0.03 0.41 0.03 -0.55 8.28 8.20 2c4dA1 THR 392 HA 0.07 0.26 1.01 -0.75 4.39 4.98 2c4dA1 THR 392 HB 0.22 0.08 0.03 -0.04 4.32 4.61 2c4dA1 THR 392 HG23 -0.46 -0.08 -0.08 -0.04 1.22 0.57 2c4dA1 VAL 393 H 0.24 0.40 0.31 -0.55 8.24 8.64 2c4dA1 VAL 393 HA 0.01 0.22 0.97 -0.75 4.13 4.57 2c4dA1 VAL 393 HB 0.14 -0.08 0.09 -0.04 2.12 2.23 2c4dA1 VAL 393 HG13 -0.26 0.04 0.00 -0.04 0.97 0.71 2c4dA1 VAL 393 HG23 0.03 0.01 -0.12 -0.04 0.95 0.83 2c4dA1 ARG 394 H -0.19 0.28 0.18 -0.55 8.46 8.18 2c4dA1 ARG 394 HA -0.10 0.27 1.12 -0.75 4.34 4.87 2c4dA1 ARG 394 HB2 -0.33 0.00 0.02 -0.04 1.90 1.55 2c4dA1 ARG 394 HB3 -0.85 0.02 -0.05 -0.04 1.80 0.88 2c4dA1 ARG 394 HG2 -0.53 -0.03 -0.05 -0.04 1.67 1.01 2c4dA1 ARG 394 HG3 0.03 -0.04 -0.41 -0.04 1.67 1.21 2c4dA1 ARG 394 HD2 -1.10 0.07 -0.08 -0.04 3.22 2.07 2c4dA1 ARG 394 HD3 -0.66 -0.08 -0.16 -0.04 3.22 2.28 2c4dA1 TYR 395 H -0.01 0.67 0.38 -0.55 8.29 8.78 2c4dA1 TYR 395 HA -0.33 0.21 0.97 -0.75 4.56 4.65 2c4dA1 TYR 395 HB2 -0.02 -0.11 -0.10 -0.04 3.06 2.79 2c4dA1 TYR 395 HB3 -0.12 0.23 -0.05 -0.04 2.98 3.00 2c4dA1 TYR 395 HD2 0.11 -0.01 -0.05 -0.04 7.15 7.15 2c4dA1 TYR 395 HE2 0.10 0.05 -0.02 -0.04 6.85 6.94 2c4dA1 ALA 396 H -0.63 0.19 0.14 -0.55 8.40 7.55 2c4dA1 ALA 396 HA 0.02 0.31 0.79 -0.75 4.34 4.71 2c4dA1 ALA 396 HB3 -0.08 -0.01 0.01 -0.04 1.41 1.29 2c4dA1 ALA 397 H 0.01 0.69 0.15 -0.55 8.40 8.70 2c4dA1 ALA 397 HA -0.03 0.16 0.46 -0.75 4.34 4.18 2c4dA1 ALA 397 HB3 -0.04 0.03 -0.27 -0.04 1.41 1.09 2c4dA1 ASN 398 H -0.02 0.29 0.05 -0.55 8.53 8.31 2c4dA1 ASN 398 HA 0.01 0.08 0.91 -0.75 4.76 5.01 2c4dA1 ASN 398 HB2 -0.01 0.05 0.08 -0.04 2.88 2.96 2c4dA1 ASN 398 HB3 0.01 0.09 -0.07 -0.04 2.79 2.78 2c4dA1 ASN 398 HD21 0.02 0.05 -0.11 -0.04 7.03 6.95 2c4dA1 ASN 398 HD22 0.03 0.10 -0.22 -0.04 7.74 7.61 2c4dA1 LEU 399 H -0.01 0.23 0.13 -0.55 8.37 8.17 2c4dA1 LEU 399 HA -0.17 0.07 0.53 -0.75 4.35 4.02 2c4dA1 LEU 399 HB2 -0.05 0.03 0.09 -0.04 1.64 1.67 2c4dA1 LEU 399 HB3 -0.39 -0.01 0.06 -0.04 1.64 1.25 2c4dA1 LEU 399 HG -0.00 0.01 -0.13 -0.04 1.64 1.48 2c4dA1 LEU 399 HD13 0.12 0.01 -0.08 -0.04 0.93 0.93 2c4dA1 LEU 399 HD23 0.05 0.01 -0.17 -0.04 0.89 0.74 2c4dA1 TYR 400 H 0.04 0.08 -0.17 -0.55 8.29 7.69 2c4dA1 TYR 400 HA -0.00 0.19 0.96 -0.75 4.56 4.95 2c4dA1 TYR 400 HB2 0.00 0.01 0.08 -0.04 3.06 3.11 2c4dA1 TYR 400 HB3 -0.01 0.06 -0.05 -0.04 2.98 2.95 2c4dA1 TYR 400 HD2 -0.01 0.03 -0.05 -0.04 7.15 7.08 2c4dA1 TYR 400 HE2 -0.04 -0.03 -0.07 -0.04 6.85 6.67 2c4dA1 LEU 401 H 0.06 0.59 0.18 -0.55 8.37 8.65 2c4dA1 LEU 401 HA 0.05 0.20 0.74 -0.75 4.35 4.58 2c4dA1 LEU 401 HB2 0.01 0.10 0.09 -0.04 1.64 1.80 2c4dA1 LEU 401 HB3 0.02 0.01 0.05 -0.04 1.64 1.68 2c4dA1 LEU 401 HG 0.01 -0.09 -0.33 -0.04 1.64 1.19 2c4dA1 LEU 401 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 2c4dA1 LEU 401 HD23 0.02 0.00 -0.01 -0.04 0.89 0.85