============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TYR 11 0.840 -56.232 105.921 130.360 -99.200 -91.000 PHE 33 1.000 -53.380 112.972 118.448 -99.200 -91.000 TYR 34 0.840 -59.062 105.835 112.377 -99.200 -91.000 PHE 47 1.000 -56.503 119.161 127.731 -99.200 -91.000 PHE 56 1.000 -45.794 116.952 119.470 -99.200 -91.000 PHE 64 1.000 -54.982 101.544 111.144 -99.200 -91.000 TYR 73 0.840 -41.085 104.932 116.670 -99.200 -91.000 PHE 76 1.000 -52.617 98.711 116.635 -99.200 -91.000 PHE 78 1.000 -57.574 99.531 118.488 -99.200 -91.000 TYR 96 0.840 -73.223 82.092 133.065 -99.200 -91.000 PHE 109 1.000 -63.459 83.116 125.128 -99.200 -91.000 PHE 116 1.000 -57.496 87.557 119.444 -99.200 -91.000 TYR 122 0.840 -57.398 99.452 113.277 -99.200 -91.000 PHE 137 1.000 -49.747 102.055 126.070 -99.200 -91.000 HIS 143 0.900 -55.426 86.072 124.273 -99.200 -91.000 PHE 147 1.000 -54.495 87.642 116.252 -99.200 -91.000 TYR 151 0.840 -51.146 81.787 116.861 -99.200 -91.000 TYR 154 0.840 -45.804 94.512 111.531 -99.200 -91.000 PHE 157 1.000 -49.013 94.446 118.196 -99.200 -91.000 PHE 167 1.000 -42.531 96.350 142.363 -99.200 -91.000 PHE 174 1.000 -34.912 100.621 148.385 -99.200 -91.000 PHE 182 1.000 -31.486 94.573 135.239 -99.200 -91.000 TYR 185 0.840 -42.329 92.375 135.465 -99.200 -91.000 TYR 186 0.840 -40.129 84.793 136.249 -99.200 -91.000 HIS 190 0.900 -53.009 93.453 132.655 -99.200 -91.000 PHE 193 1.000 -46.022 84.865 138.970 -99.200 -91.000 PHE 198 1.000 -30.047 92.470 141.591 -99.200 -91.000 PHE 209 1.000 -39.815 89.052 148.850 -99.200 -91.000 PHE 218 1.000 -51.633 87.835 146.922 -99.200 -91.000 TRP 221 1.040 -49.965 82.980 155.462 -99.200 -91.000 TRP6 221 1.020 -50.173 81.753 153.450 -99.200 -91.000 PHE 222 1.000 -48.636 84.892 148.006 -99.200 -91.000 TYR 223 0.840 -46.075 89.594 149.623 -99.200 -91.000 TYR 233 0.840 -55.054 93.391 137.007 -99.200 -91.000 TYR 236 0.840 -59.211 90.237 139.834 -99.200 -91.000 TYR 237 0.840 -55.257 83.890 137.308 -99.200 -91.000 PHE 242 1.000 -68.957 85.490 142.364 -99.200 -91.000 HIS 248 0.900 -68.156 96.296 146.638 -99.200 -91.000 PHE 262 1.000 -64.294 113.278 125.723 -99.200 -91.000 TYR 265 0.840 -59.782 115.531 128.730 -99.200 -91.000 TYR 276 0.840 -51.594 105.542 128.201 -99.200 -91.000 HIS 282 0.900 -39.485 107.941 129.899 -99.200 -91.000 HIS 295 0.900 -37.715 101.597 128.060 -99.200 -91.000 TYR 312 0.840 -44.989 79.347 126.697 -99.200 -91.000 TYR 319 0.840 -28.857 97.408 125.173 -99.200 -91.000 HIS 326 0.900 -30.681 93.367 120.390 -99.200 -91.000 HIS 335 0.900 -39.969 74.047 139.409 -99.200 -91.000 PHE 336 1.000 -47.334 80.354 143.369 -99.200 -91.000 PHE 340 1.000 -50.814 80.845 139.463 -99.200 -91.000 HIS 342 0.900 -45.292 75.896 130.992 -99.200 -91.000 TYR 346 0.840 -57.647 82.221 127.853 -99.200 -91.000 TYR 354 0.840 -60.106 86.173 115.014 -99.200 -91.000 HIS 369 0.900 -58.407 82.151 132.286 -99.200 -91.000 TYR 392 0.840 -67.986 95.573 118.590 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1up4H1 ARG 2 HA -0.07 -0.01 0.39 -0.75 4.34 3.89 1up4H1 ARG 2 HB2 -0.05 -0.06 0.05 -0.04 1.90 1.80 1up4H1 ARG 2 HB3 -0.06 0.18 0.04 -0.04 1.80 1.93 1up4H1 ARG 2 HG2 -0.09 -0.03 -0.46 -0.04 1.67 1.05 1up4H1 ARG 2 HG3 -0.08 0.00 -0.14 -0.04 1.67 1.41 1up4H1 ARG 2 HD2 -0.06 -0.01 -0.36 -0.04 3.22 2.75 1up4H1 ARG 2 HD3 -0.07 0.00 -0.20 -0.04 3.22 2.91 1up4H1 ILE 3 H -0.14 0.53 0.37 -0.55 8.25 8.47 1up4H1 ILE 3 HA -0.01 0.19 1.06 -0.75 4.18 4.67 1up4H1 ILE 3 HB -0.21 -0.04 0.16 -0.04 1.89 1.76 1up4H1 ILE 3 HG12 0.02 0.01 -0.03 -0.04 1.49 1.45 1up4H1 ILE 3 HG13 -0.05 0.01 -0.15 -0.04 1.21 0.98 1up4H1 ILE 3 HG23 -0.10 -0.03 -0.27 -0.04 0.93 0.49 1up4H1 ILE 3 HD13 -0.20 -0.00 -0.09 -0.04 0.88 0.55 1up4H1 ALA 4 H -0.05 0.72 0.40 -0.55 8.40 8.92 1up4H1 ALA 4 HA -0.15 0.24 1.03 -0.75 4.34 4.71 1up4H1 ALA 4 HB3 -0.10 0.02 -0.06 -0.04 1.41 1.23 1up4H1 VAL 5 H -0.11 0.75 0.34 -0.55 8.24 8.67 1up4H1 VAL 5 HA 0.13 0.15 0.96 -0.75 4.13 4.62 1up4H1 VAL 5 HB -0.15 -0.01 0.08 -0.04 2.12 2.00 1up4H1 VAL 5 HG13 0.36 -0.03 -0.26 -0.04 0.97 1.00 1up4H1 VAL 5 HG23 -0.08 0.02 -0.26 -0.04 0.95 0.60 1up4H1 ILE 6 H 0.33 0.85 0.25 -0.55 8.25 9.13 1up4H1 ILE 6 HA 0.34 0.06 0.83 -0.75 4.18 4.66 1up4H1 ILE 6 HB 0.59 -0.01 0.20 -0.04 1.89 2.63 1up4H1 ILE 6 HG12 0.32 0.09 -0.21 -0.04 1.49 1.64 1up4H1 ILE 6 HG13 0.48 0.03 -0.14 -0.04 1.21 1.53 1up4H1 ILE 6 HG23 0.19 -0.03 -0.10 -0.04 0.93 0.95 1up4H1 ILE 6 HD13 -0.02 0.01 -0.27 -0.04 0.88 0.56 1up4H1 GLY 7 H 0.25 0.71 0.43 -0.55 8.43 9.26 1up4H1 GLY 7 HA2 0.19 -0.14 0.43 -0.51 4.01 3.98 1up4H1 GLY 7 HA3 0.33 0.16 0.69 -0.51 4.01 4.69 1up4H1 GLY 8 H 0.19 0.44 0.13 -0.55 8.43 8.64 1up4H1 GLY 8 HA2 0.32 0.13 0.21 -0.51 4.01 4.16 1up4H1 GLY 8 HA3 0.20 0.02 0.23 -0.51 4.01 3.95 1up4H1 GLY 9 H 0.10 -0.07 -0.29 -0.55 8.43 7.63 1up4H1 GLY 9 HA2 0.14 0.16 0.27 -0.51 4.01 4.07 1up4H1 GLY 9 HA3 0.15 -0.11 0.15 -0.51 4.01 3.68 1up4H1 SER 10 H 0.17 0.45 -0.45 -0.55 8.46 8.08 1up4H1 SER 10 HA 0.12 -0.00 0.42 -0.75 4.49 4.27 1up4H1 SER 10 HB2 0.16 0.07 0.15 -0.04 3.95 4.29 1up4H1 SER 10 HB3 0.21 0.20 0.14 -0.04 3.93 4.44 1up4H1 SER 11 H 0.03 0.12 0.19 -0.55 8.46 8.26 1up4H1 SER 11 HA 0.29 0.18 0.47 -0.75 4.49 4.67 1up4H1 SER 11 HB2 0.06 0.06 0.12 -0.04 3.95 4.15 1up4H1 SER 11 HB3 0.21 0.04 0.14 -0.04 3.93 4.27 1up4H1 TYR 12 H 0.11 -0.03 -0.57 -0.55 8.29 7.25 1up4H1 TYR 12 HA 0.14 0.20 0.63 -0.75 4.56 4.77 1up4H1 TYR 12 HB2 -0.02 -0.02 -0.03 -0.04 3.06 2.95 1up4H1 TYR 12 HB3 0.11 -0.00 -0.06 -0.04 2.98 2.99 1up4H1 TYR 12 HD2 -0.10 0.04 -0.05 -0.04 7.15 7.00 1up4H1 TYR 12 HE2 -0.08 0.03 -0.16 -0.04 6.85 6.60 1up4H1 THR 13 H 0.19 0.46 -0.29 -0.55 8.28 8.09 1up4H1 THR 13 HA 0.23 -0.06 0.16 -0.75 4.39 3.96 1up4H1 THR 13 HB -0.02 0.07 0.04 -0.04 4.32 4.38 1up4H1 THR 13 HG23 0.04 -0.03 -0.10 -0.04 1.22 1.09 1up4H1 PRO 14 HA -0.17 0.06 0.39 -0.51 4.44 4.21 1up4H1 PRO 14 HB2 0.09 0.03 0.00 -0.04 2.28 2.36 1up4H1 PRO 14 HB3 -0.07 0.07 -0.00 -0.04 2.02 1.97 1up4H1 PRO 14 HG2 -0.28 0.10 -0.00 -0.04 2.03 1.80 1up4H1 PRO 14 HG3 -0.27 0.06 0.00 -0.04 2.03 1.79 1up4H1 PRO 14 HD2 0.07 0.15 -0.53 -0.04 3.68 3.33 1up4H1 PRO 14 HD3 -0.11 0.12 -0.02 -0.04 3.65 3.61 1up4H1 GLU 15 H 0.13 0.32 -0.20 -0.55 8.60 8.31 1up4H1 GLU 15 HA 0.03 0.04 0.36 -0.75 4.29 3.96 1up4H1 GLU 15 HB2 0.17 0.06 0.12 -0.04 2.09 2.40 1up4H1 GLU 15 HB3 0.04 -0.01 0.07 -0.04 1.99 2.04 1up4H1 GLU 15 HG2 0.15 -0.08 0.06 -0.04 2.34 2.43 1up4H1 GLU 15 HG3 0.26 0.00 0.12 -0.04 2.34 2.69 1up4H1 LEU 16 H 0.08 0.41 -0.16 -0.55 8.37 8.16 1up4H1 LEU 16 HA -0.19 -0.05 0.44 -0.75 4.35 3.80 1up4H1 LEU 16 HB2 0.04 -0.05 -0.02 -0.04 1.64 1.57 1up4H1 LEU 16 HB3 0.13 0.19 0.09 -0.04 1.64 2.00 1up4H1 LEU 16 HG 0.05 0.03 -0.26 -0.04 1.64 1.42 1up4H1 LEU 16 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.76 1up4H1 LEU 16 HD23 0.20 -0.01 -0.13 -0.04 0.89 0.91 1up4H1 VAL 17 H 0.06 0.64 -0.18 -0.55 8.24 8.21 1up4H1 VAL 17 HA 0.13 -0.03 0.30 -0.75 4.13 3.78 1up4H1 VAL 17 HB 0.00 0.16 0.12 -0.04 2.12 2.36 1up4H1 VAL 17 HG13 0.12 -0.00 -0.13 -0.04 0.97 0.92 1up4H1 VAL 17 HG23 0.25 0.00 -0.07 -0.04 0.95 1.10 1up4H1 LYS 18 H -0.01 0.57 -0.09 -0.55 8.42 8.33 1up4H1 LYS 18 HA -0.02 0.05 0.39 -0.75 4.32 3.99 1up4H1 GLY 19 H -0.05 0.58 -0.19 -0.55 8.43 8.23 1up4H1 GLY 19 HA2 -0.07 -0.05 0.31 -0.51 4.01 3.70 1up4H1 GLY 19 HA3 -0.10 0.04 0.22 -0.51 4.01 3.66 1up4H1 LEU 20 H 0.01 0.58 -0.08 -0.55 8.37 8.32 1up4H1 LEU 20 HA -0.02 -0.02 0.38 -0.75 4.35 3.93 1up4H1 LEU 20 HB2 0.10 0.08 0.10 -0.04 1.64 1.87 1up4H1 LEU 20 HB3 -0.08 -0.01 -0.07 -0.04 1.64 1.45 1up4H1 LEU 20 HG -0.04 0.08 -0.07 -0.04 1.64 1.57 1up4H1 LEU 20 HD13 -0.11 -0.03 -0.16 -0.04 0.93 0.60 1up4H1 LEU 20 HD23 -0.13 -0.01 -0.09 -0.04 0.89 0.62 1up4H1 LEU 21 H 0.12 0.69 -0.15 -0.55 8.37 8.49 1up4H1 LEU 21 HA 0.21 0.03 0.45 -0.75 4.35 4.27 1up4H1 LEU 21 HB2 0.01 0.10 0.15 -0.04 1.64 1.86 1up4H1 LEU 21 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.57 1up4H1 LEU 21 HG 0.13 -0.03 -0.01 -0.04 1.64 1.69 1up4H1 LEU 21 HD13 -0.07 -0.02 -0.19 -0.04 0.93 0.62 1up4H1 LEU 21 HD23 -0.36 -0.01 -0.01 -0.04 0.89 0.47 1up4H1 ASP 22 H 0.02 0.56 -0.07 -0.55 8.40 8.36 1up4H1 ASP 22 HA 0.02 0.02 0.33 -0.75 4.63 4.25 1up4H1 ASP 22 HB2 0.01 0.06 0.13 -0.04 2.71 2.87 1up4H1 ASP 22 HB3 0.03 -0.08 0.05 -0.04 2.70 2.66 1up4H1 ILE 23 H 0.03 0.44 -0.26 -0.55 8.25 7.91 1up4H1 ILE 23 HA 0.04 0.03 0.60 -0.75 4.18 4.09 1up4H1 ILE 23 HB 0.01 -0.07 0.07 -0.04 1.89 1.86 1up4H1 ILE 23 HG12 -0.01 0.09 0.06 -0.04 1.49 1.59 1up4H1 ILE 23 HG13 -0.01 0.18 -0.18 -0.04 1.21 1.17 1up4H1 ILE 23 HG23 0.09 0.02 -0.13 -0.04 0.93 0.87 1up4H1 ILE 23 HD13 -0.08 0.01 -0.06 -0.04 0.88 0.71 1up4H1 SER 24 H 0.07 0.42 -0.32 -0.55 8.46 8.09 1up4H1 SER 24 HA 0.04 0.18 0.41 -0.75 4.49 4.37 1up4H1 SER 24 HB2 0.17 -0.04 0.16 -0.04 3.95 4.20 1up4H1 SER 24 HB3 0.21 0.03 0.10 -0.04 3.93 4.24 1up4H1 GLU 25 H 0.03 0.12 -0.70 -0.55 8.60 7.51 1up4H1 GLU 25 HA 0.02 0.14 0.73 -0.75 4.29 4.43 1up4H1 GLU 25 HB2 0.02 0.06 0.05 -0.04 2.09 2.17 1up4H1 GLU 25 HB3 0.02 -0.00 0.02 -0.04 1.99 1.98 1up4H1 GLU 25 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.23 1up4H1 GLU 25 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 1up4H1 ASP 26 H 0.01 0.30 0.02 -0.55 8.40 8.19 1up4H1 ASP 26 HA 0.00 0.13 0.82 -0.75 4.63 4.83 1up4H1 ASP 26 HB2 -0.00 0.02 0.01 -0.04 2.71 2.70 1up4H1 ASP 26 HB3 -0.00 -0.06 0.12 -0.04 2.70 2.71 1up4H1 VAL 27 H 0.01 0.42 -0.01 -0.55 8.24 8.12 1up4H1 VAL 27 HA -0.00 0.08 0.75 -0.75 4.13 4.20 1up4H1 VAL 27 HB -0.02 -0.07 -0.15 -0.04 2.12 1.84 1up4H1 VAL 27 HG13 -0.04 0.03 -0.29 -0.04 0.97 0.63 1up4H1 VAL 27 HG23 -0.01 0.01 0.03 -0.04 0.95 0.93 1up4H1 ARG 28 H 0.00 0.11 0.09 -0.55 8.46 8.11 1up4H1 ARG 28 HA 0.02 0.17 0.52 -0.75 4.34 4.30 1up4H1 ARG 28 HB2 0.01 0.01 0.04 -0.04 1.90 1.92 1up4H1 ARG 28 HB3 0.01 -0.02 0.13 -0.04 1.80 1.88 1up4H1 ARG 28 HG2 0.01 -0.05 -0.23 -0.04 1.67 1.36 1up4H1 ARG 28 HG3 0.02 0.06 -0.04 -0.04 1.67 1.67 1up4H1 ARG 28 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1up4H1 ARG 28 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1up4H1 ILE 29 H 0.03 0.34 0.18 -0.55 8.25 8.25 1up4H1 ILE 29 HA -0.06 0.12 0.76 -0.75 4.18 4.25 1up4H1 ILE 29 HB -0.02 0.08 0.07 -0.04 1.89 1.98 1up4H1 ILE 29 HG12 -0.16 -0.04 -0.11 -0.04 1.49 1.14 1up4H1 ILE 29 HG13 -0.06 0.08 -0.65 -0.04 1.21 0.54 1up4H1 ILE 29 HG23 -0.53 -0.03 -0.26 -0.04 0.93 0.07 1up4H1 ILE 29 HD13 -0.11 -0.01 -0.16 -0.04 0.88 0.56 1up4H1 ASP 30 H -0.03 0.20 0.13 -0.55 8.40 8.15 1up4H1 ASP 30 HA 0.05 0.21 0.78 -0.75 4.63 4.92 1up4H1 ASP 30 HB2 -0.01 0.06 0.12 -0.04 2.71 2.84 1up4H1 ASP 30 HB3 0.02 -0.03 0.08 -0.04 2.70 2.73 1up4H1 GLU 31 H -0.08 0.17 0.12 -0.55 8.60 8.27 1up4H1 GLU 31 HA 0.04 0.17 0.84 -0.75 4.29 4.59 1up4H1 GLU 31 HB2 -0.02 0.01 -0.15 -0.04 2.09 1.88 1up4H1 GLU 31 HB3 0.02 0.04 -0.11 -0.04 1.99 1.90 1up4H1 GLU 31 HG2 -0.02 -0.15 -0.09 -0.04 2.34 2.03 1up4H1 GLU 31 HG3 -0.05 0.01 -0.01 -0.04 2.34 2.26 1up4H1 VAL 32 H -0.04 0.67 0.27 -0.55 8.24 8.59 1up4H1 VAL 32 HA -0.27 0.30 1.03 -0.75 4.13 4.43 1up4H1 VAL 32 HB -0.15 -0.03 0.09 -0.04 2.12 1.99 1up4H1 VAL 32 HG13 -0.65 -0.01 -0.17 -0.04 0.97 0.11 1up4H1 VAL 32 HG23 -0.68 -0.01 -0.15 -0.04 0.95 0.08 1up4H1 ILE 33 H -0.27 0.70 0.32 -0.55 8.25 8.45 1up4H1 ILE 33 HA -0.07 0.24 0.96 -0.75 4.18 4.55 1up4H1 ILE 33 HB -0.06 0.00 -0.16 -0.04 1.89 1.63 1up4H1 ILE 33 HG12 -0.04 -0.08 -0.19 -0.04 1.49 1.14 1up4H1 ILE 33 HG13 0.03 -0.02 -0.24 -0.04 1.21 0.94 1up4H1 ILE 33 HG23 -0.11 0.03 -0.03 -0.04 0.93 0.78 1up4H1 ILE 33 HD13 -0.01 0.00 -0.24 -0.04 0.88 0.60 1up4H1 PHE 34 H 0.20 0.71 0.45 -0.55 8.34 9.15 1up4H1 PHE 34 HA 0.10 0.24 1.06 -0.75 4.62 5.26 1up4H1 PHE 34 HB2 0.07 0.02 0.13 -0.04 3.15 3.32 1up4H1 PHE 34 HB3 0.08 -0.16 0.07 -0.04 3.06 3.01 1up4H1 PHE 34 HD2 0.07 0.04 -0.02 -0.04 7.28 7.33 1up4H1 PHE 34 HE2 0.07 0.01 -0.09 -0.04 7.38 7.33 1up4H1 PHE 34 HZ 0.07 0.03 -0.12 -0.04 7.32 7.25 1up4H1 TYR 35 H 0.31 0.57 0.44 -0.55 8.29 9.06 1up4H1 TYR 35 HA 0.11 0.26 0.74 -0.75 4.56 4.91 1up4H1 TYR 35 HB2 0.02 0.14 -0.10 -0.04 3.06 3.08 1up4H1 TYR 35 HB3 0.04 -0.01 0.02 -0.04 2.98 2.99 1up4H1 TYR 35 HD2 0.08 0.13 -0.23 -0.04 7.15 7.09 1up4H1 TYR 35 HE2 0.08 0.13 -0.19 -0.04 6.85 6.83 1up4H1 ASP 36 H -0.50 0.49 0.14 -0.55 8.40 7.98 1up4H1 ASP 36 HA -0.27 0.04 0.64 -0.75 4.63 4.28 1up4H1 ASP 36 HB2 -0.00 -0.04 -0.20 -0.04 2.71 2.42 1up4H1 ASP 36 HB3 -0.07 0.12 -0.17 -0.04 2.70 2.54 1up4H1 ILE 37 H -0.16 0.14 0.13 -0.55 8.25 7.81 1up4H1 ILE 37 HA -0.13 0.22 0.71 -0.75 4.18 4.23 1up4H1 ILE 37 HB 0.00 0.08 0.16 -0.04 1.89 2.09 1up4H1 ILE 37 HG12 -0.00 -0.07 0.10 -0.04 1.49 1.47 1up4H1 ILE 37 HG13 -0.00 -0.02 -0.04 -0.04 1.21 1.11 1up4H1 ILE 37 HG23 0.04 0.02 0.02 -0.04 0.93 0.97 1up4H1 ILE 37 HD13 0.05 0.03 0.02 -0.04 0.88 0.93 1up4H1 ASP 38 H -0.05 -0.02 -0.28 -0.55 8.40 7.50 1up4H1 ASP 38 HA -0.01 0.27 0.95 -0.75 4.63 5.08 1up4H1 ASP 38 HB2 -0.01 0.06 0.02 -0.04 2.71 2.75 1up4H1 ASP 38 HB3 0.00 -0.06 0.19 -0.04 2.70 2.79 1up4H1 GLU 39 H -0.01 0.34 -0.04 -0.55 8.60 8.34 1up4H1 GLU 39 HA 0.00 0.05 0.20 -0.75 4.29 3.79 1up4H1 GLU 39 HB2 0.02 0.04 0.01 -0.04 2.09 2.11 1up4H1 GLU 39 HB3 0.02 0.06 0.06 -0.04 1.99 2.09 1up4H1 GLU 39 HG2 0.02 0.07 0.05 -0.04 2.34 2.44 1up4H1 GLU 39 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.32 1up4H1 GLU 40 H 0.02 0.08 -0.18 -0.55 8.60 7.97 1up4H1 GLU 40 HA 0.04 0.14 0.43 -0.75 4.29 4.15 1up4H1 LYS 41 H 0.03 0.05 -0.18 -0.55 8.42 7.77 1up4H1 LYS 41 HA 0.20 0.11 0.44 -0.75 4.32 4.32 1up4H1 LYS 41 HB2 0.01 -0.08 0.15 -0.04 1.87 1.91 1up4H1 LYS 41 HB3 0.12 -0.03 0.03 -0.04 1.79 1.87 1up4H1 GLN 42 H 0.07 0.39 -0.21 -0.55 8.47 8.18 1up4H1 GLN 42 HA 0.07 0.03 0.14 -0.75 4.36 3.84 1up4H1 GLN 42 HB2 0.03 -0.15 -0.04 -0.04 2.15 1.96 1up4H1 GLN 42 HB3 0.03 0.17 0.01 -0.04 2.02 2.19 1up4H1 GLN 42 HG2 -0.01 0.09 -0.28 -0.04 2.40 2.16 1up4H1 GLN 42 HG3 -0.01 -0.06 -0.26 -0.04 2.39 2.03 1up4H1 GLN 42 HE21 0.08 0.07 -0.13 -0.04 6.97 6.95 1up4H1 GLN 42 HE22 0.05 0.10 -0.12 -0.04 7.69 7.68 1up4H1 LYS 43 H 0.05 0.51 -0.14 -0.55 8.42 8.28 1up4H1 LYS 43 HA 0.01 -0.01 0.34 -0.75 4.32 3.91 1up4H1 ILE 44 H 0.10 0.36 -0.30 -0.55 8.25 7.86 1up4H1 ILE 44 HA 0.02 0.08 0.44 -0.75 4.18 3.97 1up4H1 ILE 44 HB 0.24 0.13 0.18 -0.04 1.89 2.40 1up4H1 ILE 44 HG12 0.10 0.01 0.02 -0.04 1.49 1.58 1up4H1 ILE 44 HG13 0.07 -0.03 -0.02 -0.04 1.21 1.19 1up4H1 ILE 44 HG23 -0.11 0.01 -0.12 -0.04 0.93 0.66 1up4H1 ILE 44 HD13 0.16 0.05 0.03 -0.04 0.88 1.07 1up4H1 VAL 45 H -0.03 0.31 -0.06 -0.55 8.24 7.91 1up4H1 VAL 45 HA -0.22 0.07 0.40 -0.75 4.13 3.63 1up4H1 VAL 45 HB -0.07 -0.02 0.09 -0.04 2.12 2.08 1up4H1 VAL 45 HG13 -0.19 0.03 -0.10 -0.04 0.97 0.67 1up4H1 VAL 45 HG23 -0.12 0.04 -0.05 -0.04 0.95 0.78 1up4H1 VAL 46 H -0.12 0.84 -0.03 -0.55 8.24 8.38 1up4H1 VAL 46 HA -0.34 -0.01 0.34 -0.75 4.13 3.37 1up4H1 VAL 46 HB -0.10 0.08 -0.02 -0.04 2.12 2.04 1up4H1 VAL 46 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.68 1up4H1 VAL 46 HG23 -0.55 -0.02 -0.09 -0.04 0.95 0.26 1up4H1 ASP 47 H -0.04 0.50 -0.31 -0.55 8.40 8.01 1up4H1 ASP 47 HA -0.01 -0.03 0.50 -0.75 4.63 4.34 1up4H1 ASP 47 HB2 0.01 0.17 0.18 -0.04 2.71 3.03 1up4H1 ASP 47 HB3 0.02 0.02 0.01 -0.04 2.70 2.70 1up4H1 PHE 48 H 0.05 0.33 -0.32 -0.55 8.34 7.84 1up4H1 PHE 48 HA -0.09 0.15 0.48 -0.75 4.62 4.41 1up4H1 PHE 48 HB2 -0.15 0.18 0.14 -0.04 3.15 3.27 1up4H1 PHE 48 HB3 -0.31 0.09 0.23 -0.04 3.06 3.03 1up4H1 PHE 48 HD2 -0.46 0.06 0.03 -0.04 7.28 6.86 1up4H1 PHE 48 HE2 -0.17 -0.03 -0.35 -0.04 7.38 6.78 1up4H1 PHE 48 HZ -0.02 -0.05 -0.40 -0.04 7.32 6.81 1up4H1 VAL 49 H -0.19 0.53 -0.03 -0.55 8.24 8.01 1up4H1 VAL 49 HA -0.39 -0.00 0.35 -0.75 4.13 3.34 1up4H1 VAL 49 HB -0.23 0.08 0.18 -0.04 2.12 2.11 1up4H1 VAL 49 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.76 1up4H1 VAL 49 HG23 -0.26 0.00 -0.09 -0.04 0.95 0.56 1up4H1 LYS 50 H -0.08 0.54 -0.25 -0.55 8.42 8.08 1up4H1 LYS 50 HA -0.05 -0.07 0.38 -0.75 4.32 3.83 1up4H1 LYS 50 HB2 -0.02 0.22 0.16 -0.04 1.87 2.19 1up4H1 LYS 50 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.71 1up4H1 LYS 50 HG2 0.02 -0.09 0.08 -0.04 1.46 1.43 1up4H1 LYS 50 HG3 -0.00 0.14 0.05 -0.04 1.46 1.60 1up4H1 LYS 50 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 1up4H1 LYS 50 HD3 0.03 -0.02 0.04 -0.04 1.68 1.68 1up4H1 LYS 50 HE2 0.02 -0.05 -0.09 -0.04 2.99 2.83 1up4H1 LYS 50 HE3 0.00 0.06 -0.06 -0.04 2.99 2.95 1up4H1 ARG 51 H -0.07 0.40 -0.30 -0.55 8.46 7.94 1up4H1 ARG 51 HA -0.03 -0.03 0.52 -0.75 4.34 4.04 1up4H1 ARG 51 HB2 0.03 0.25 0.21 -0.04 1.90 2.35 1up4H1 ARG 51 HB3 0.02 0.00 0.04 -0.04 1.80 1.82 1up4H1 ARG 51 HG2 0.02 -0.10 0.08 -0.04 1.67 1.62 1up4H1 ARG 51 HG3 0.02 -0.03 0.07 -0.04 1.67 1.69 1up4H1 ARG 51 HD2 0.13 0.23 0.04 -0.04 3.22 3.58 1up4H1 ARG 51 HD3 0.05 -0.11 -0.00 -0.04 3.22 3.11 1up4H1 LEU 52 H -0.22 0.31 -0.18 -0.55 8.37 7.73 1up4H1 LEU 52 HA -0.13 0.11 0.56 -0.75 4.35 4.14 1up4H1 LEU 52 HB2 -0.27 0.05 0.11 -0.04 1.64 1.49 1up4H1 LEU 52 HB3 -0.19 -0.08 -0.02 -0.04 1.64 1.30 1up4H1 LEU 52 HG -0.68 0.21 -0.07 -0.04 1.64 1.06 1up4H1 LEU 52 HD13 -0.77 -0.05 -0.10 -0.04 0.93 -0.04 1up4H1 LEU 52 HD23 -0.19 0.01 -0.11 -0.04 0.89 0.56 1up4H1 VAL 53 H -0.16 0.58 0.02 -0.55 8.24 8.13 1up4H1 VAL 53 HA -0.29 0.04 0.34 -0.75 4.13 3.47 1up4H1 VAL 53 HB -0.16 0.01 0.13 -0.04 2.12 2.06 1up4H1 VAL 53 HG13 -0.64 -0.03 -0.10 -0.04 0.97 0.16 1up4H1 VAL 53 HG23 -0.12 0.07 -0.05 -0.04 0.95 0.81 1up4H1 LYS 54 H -0.11 0.45 -0.14 -0.55 8.42 8.07 1up4H1 LYS 54 HA -0.07 0.03 0.32 -0.75 4.32 3.85 1up4H1 LYS 54 HB2 -0.09 0.16 -0.37 -0.04 1.87 1.53 1up4H1 LYS 54 HB3 -0.06 -0.08 0.22 -0.04 1.79 1.83 1up4H1 ASP 55 H -0.11 0.07 -0.12 -0.55 8.40 7.70 1up4H1 ASP 55 HA -0.06 0.03 0.26 -0.75 4.63 4.11 1up4H1 ARG 56 H -0.24 0.26 -0.51 -0.55 8.46 7.42 1up4H1 ARG 56 HA -0.07 0.07 0.57 -0.75 4.34 4.16 1up4H1 ARG 56 HB2 -0.33 0.13 0.10 -0.04 1.90 1.76 1up4H1 ARG 56 HB3 -0.19 -0.04 -0.07 -0.04 1.80 1.47 1up4H1 ARG 56 HG2 -0.05 -0.05 0.05 -0.04 1.67 1.58 1up4H1 ARG 56 HG3 -0.08 0.01 0.03 -0.04 1.67 1.59 1up4H1 ARG 56 HD2 -0.07 -0.07 0.02 -0.04 3.22 3.06 1up4H1 ARG 56 HD3 -0.13 0.23 0.07 -0.04 3.22 3.35 1up4H1 PHE 57 H -0.53 0.06 -0.08 -0.55 8.34 7.24 1up4H1 PHE 57 HA -0.00 0.22 0.09 -0.75 4.62 4.17 1up4H1 PHE 57 HB2 -0.01 -0.11 -0.31 -0.04 3.15 2.69 1up4H1 PHE 57 HB3 -0.01 0.35 0.07 -0.04 3.06 3.43 1up4H1 PHE 57 HD2 0.00 0.10 -0.36 -0.04 7.28 6.98 1up4H1 PHE 57 HE2 0.02 0.00 -0.26 -0.04 7.38 7.10 1up4H1 PHE 57 HZ 0.00 -0.01 -0.13 -0.04 7.32 7.14 1up4H1 LYS 58 H 0.20 0.64 0.24 -0.55 8.42 8.95 1up4H1 LYS 58 HA 0.10 0.07 0.70 -0.75 4.32 4.44 1up4H1 LYS 58 HB2 0.08 0.21 0.22 -0.04 1.87 2.34 1up4H1 LYS 58 HB3 0.07 -0.07 -0.04 -0.04 1.79 1.71 1up4H1 VAL 59 H 0.12 0.18 0.19 -0.55 8.24 8.18 1up4H1 VAL 59 HA 0.24 0.28 0.97 -0.75 4.13 4.87 1up4H1 VAL 59 HB 0.12 -0.03 0.17 -0.04 2.12 2.35 1up4H1 VAL 59 HG13 0.32 -0.00 -0.13 -0.04 0.97 1.11 1up4H1 VAL 59 HG23 0.23 0.02 -0.13 -0.04 0.95 1.03 1up4H1 LEU 60 H 0.15 0.71 0.38 -0.55 8.37 9.06 1up4H1 LEU 60 HA 0.10 0.16 0.94 -0.75 4.35 4.80 1up4H1 LEU 60 HB2 0.03 -0.04 -0.07 -0.04 1.64 1.52 1up4H1 LEU 60 HB3 0.05 0.02 -0.04 -0.04 1.64 1.63 1up4H1 LEU 60 HG 0.06 -0.04 -0.53 -0.04 1.64 1.09 1up4H1 LEU 60 HD13 0.01 0.01 -0.18 -0.04 0.93 0.72 1up4H1 LEU 60 HD23 0.04 0.03 -0.12 -0.04 0.89 0.80 1up4H1 ILE 61 H 0.10 0.23 0.18 -0.55 8.25 8.21 1up4H1 ILE 61 HA 0.19 0.17 1.02 -0.75 4.18 4.81 1up4H1 ILE 61 HB 0.09 -0.00 0.08 -0.04 1.89 2.02 1up4H1 ILE 61 HG12 0.11 -0.06 -0.08 -0.04 1.49 1.41 1up4H1 ILE 61 HG13 0.17 0.02 -0.33 -0.04 1.21 1.03 1up4H1 ILE 61 HG23 0.10 -0.02 -0.20 -0.04 0.93 0.77 1up4H1 ILE 61 HD13 0.05 0.01 -0.10 -0.04 0.88 0.80 1up4H1 SER 62 H 0.16 0.67 0.27 -0.55 8.46 9.01 1up4H1 SER 62 HA 0.07 0.17 0.94 -0.75 4.49 4.92 1up4H1 SER 62 HB2 0.01 0.12 -0.22 -0.04 3.95 3.83 1up4H1 SER 62 HB3 0.07 0.05 -0.05 -0.04 3.93 3.96 1up4H1 ASP 63 H 0.08 0.18 0.12 -0.55 8.40 8.23 1up4H1 ASP 63 HA 0.15 0.12 0.59 -0.75 4.63 4.74 1up4H1 ASP 63 HB2 0.06 0.00 0.12 -0.04 2.71 2.85 1up4H1 ASP 63 HB3 0.08 0.01 0.04 -0.04 2.70 2.80 1up4H1 THR 64 H 0.06 0.07 -0.10 -0.55 8.28 7.76 1up4H1 THR 64 HA 0.12 0.29 0.94 -0.75 4.39 4.99 1up4H1 THR 64 HB -0.00 -0.01 0.11 -0.04 4.32 4.37 1up4H1 THR 64 HG23 0.04 0.05 -0.12 -0.04 1.22 1.15 1up4H1 PHE 65 H -0.26 0.21 0.09 -0.55 8.34 7.83 1up4H1 PHE 65 HA -1.14 0.09 0.42 -0.75 4.62 3.23 1up4H1 PHE 65 HB2 -0.69 0.01 0.07 -0.04 3.15 2.50 1up4H1 PHE 65 HB3 -0.31 0.00 0.10 -0.04 3.06 2.81 1up4H1 PHE 65 HD2 -0.52 -0.04 -0.13 -0.04 7.28 6.55 1up4H1 PHE 65 HE2 -0.33 0.06 -0.06 -0.04 7.38 7.01 1up4H1 PHE 65 HZ 0.04 0.08 -0.10 -0.04 7.32 7.30 1up4H1 GLU 66 H -0.02 0.10 -0.08 -0.55 8.60 8.06 1up4H1 GLU 66 HA -0.16 0.13 0.29 -0.75 4.29 3.80 1up4H1 GLU 66 HB2 0.04 0.05 0.06 -0.04 2.09 2.19 1up4H1 GLU 66 HB3 -0.02 -0.07 0.03 -0.04 1.99 1.89 1up4H1 GLU 66 HG2 -0.04 0.01 -0.25 -0.04 2.34 2.02 1up4H1 GLU 66 HG3 -0.04 0.06 -0.03 -0.04 2.34 2.29 1up4H1 GLY 67 H -0.11 -0.01 -0.35 -0.55 8.43 7.41 1up4H1 GLY 67 HA2 -0.07 0.10 0.31 -0.51 4.01 3.84 1up4H1 GLY 67 HA3 -0.06 -0.05 0.21 -0.51 4.01 3.59 1up4H1 ALA 68 H -0.29 0.30 -0.53 -0.55 8.40 7.33 1up4H1 ALA 68 HA -0.11 0.07 0.36 -0.75 4.34 3.90 1up4H1 ALA 68 HB3 -0.23 0.01 -0.05 -0.04 1.41 1.10 1up4H1 VAL 69 H -0.45 0.35 -0.06 -0.55 8.24 7.54 1up4H1 VAL 69 HA -0.20 0.12 0.33 -0.75 4.13 3.62 1up4H1 VAL 69 HB -0.19 0.02 0.01 -0.04 2.12 1.92 1up4H1 VAL 69 HG13 -0.67 -0.01 -0.10 -0.04 0.97 0.15 1up4H1 VAL 69 HG23 -0.37 0.03 -0.14 -0.04 0.95 0.44 1up4H1 VAL 70 H -0.15 0.34 -0.27 -0.55 8.24 7.60 1up4H1 VAL 70 HA -0.07 -0.03 0.20 -0.75 4.13 3.47 1up4H1 VAL 70 HB -0.07 0.06 0.02 -0.04 2.12 2.09 1up4H1 VAL 70 HG13 -0.06 0.02 -0.08 -0.04 0.97 0.81 1up4H1 VAL 70 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 1up4H1 ASP 71 H -0.08 0.12 -0.31 -0.55 8.40 7.59 1up4H1 ASP 71 HA -0.05 0.29 0.93 -0.75 4.63 5.04 1up4H1 ASP 71 HB2 -0.05 -0.04 0.00 -0.04 2.71 2.59 1up4H1 ASP 71 HB3 -0.04 0.02 0.15 -0.04 2.70 2.79 1up4H1 ALA 72 H -0.08 0.40 -0.33 -0.55 8.40 7.84 1up4H1 ALA 72 HA -0.07 0.20 0.59 -0.75 4.34 4.31 1up4H1 ALA 72 HB3 -0.08 0.02 -0.00 -0.04 1.41 1.30 1up4H1 LYS 73 H -0.08 0.64 0.39 -0.55 8.42 8.81 1up4H1 LYS 73 HA -0.23 0.19 0.86 -0.75 4.32 4.37 1up4H1 LYS 73 HB2 -0.13 0.09 0.17 -0.04 1.87 1.96 1up4H1 LYS 73 HB3 -0.35 -0.04 0.05 -0.04 1.79 1.42 1up4H1 LYS 73 HG2 -0.40 -0.03 0.15 -0.04 1.46 1.14 1up4H1 LYS 73 HG3 -0.17 0.02 0.07 -0.04 1.46 1.33 1up4H1 LYS 73 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 1up4H1 LYS 73 HD3 -0.35 -0.04 -0.03 -0.04 1.68 1.22 1up4H1 LYS 73 HE2 -0.11 -0.00 0.01 -0.04 2.99 2.84 1up4H1 LYS 73 HE3 -0.10 0.00 0.03 -0.04 2.99 2.88 1up4H1 TYR 74 H -0.02 0.31 0.29 -0.55 8.29 8.32 1up4H1 TYR 74 HA -0.06 0.34 0.92 -0.75 4.56 5.00 1up4H1 TYR 74 HB2 -0.08 -0.07 0.08 -0.04 3.06 2.95 1up4H1 TYR 74 HB3 -0.08 -0.03 0.00 -0.04 2.98 2.84 1up4H1 TYR 74 HD2 -0.08 0.00 -0.05 -0.04 7.15 6.98 1up4H1 TYR 74 HE2 -0.06 0.01 -0.07 -0.04 6.85 6.68 1up4H1 VAL 75 H 0.02 0.75 0.29 -0.55 8.24 8.76 1up4H1 VAL 75 HA 0.03 0.19 0.95 -0.75 4.13 4.54 1up4H1 VAL 75 HB -0.01 0.05 -0.02 -0.04 2.12 2.09 1up4H1 VAL 75 HG13 0.24 -0.05 -0.26 -0.04 0.97 0.86 1up4H1 VAL 75 HG23 -0.04 0.00 -0.24 -0.04 0.95 0.63 1up4H1 ILE 76 H 0.11 0.71 0.28 -0.55 8.25 8.79 1up4H1 ILE 76 HA 0.02 0.35 1.12 -0.75 4.18 4.92 1up4H1 ILE 76 HB 0.17 -0.05 0.19 -0.04 1.89 2.15 1up4H1 ILE 76 HG12 0.02 0.03 -0.06 -0.04 1.49 1.44 1up4H1 ILE 76 HG13 0.03 -0.01 -0.22 -0.04 1.21 0.97 1up4H1 ILE 76 HG23 0.33 -0.02 -0.27 -0.04 0.93 0.93 1up4H1 ILE 76 HD13 0.05 -0.00 -0.13 -0.04 0.88 0.75 1up4H1 PHE 77 H 0.12 0.59 0.26 -0.55 8.34 8.76 1up4H1 PHE 77 HA 0.44 0.07 0.85 -0.75 4.62 5.23 1up4H1 PHE 77 HB2 0.09 -0.04 0.25 -0.04 3.15 3.41 1up4H1 PHE 77 HB3 0.02 -0.07 0.07 -0.04 3.06 3.05 1up4H1 PHE 77 HD2 0.41 -0.02 -0.21 -0.04 7.28 7.42 1up4H1 PHE 77 HE2 0.49 0.03 -0.12 -0.04 7.38 7.73 1up4H1 PHE 77 HZ 0.42 0.03 -0.21 -0.04 7.32 7.53 1up4H1 GLN 78 H 0.50 0.62 0.29 -0.55 8.47 9.32 1up4H1 GLN 78 HA 0.25 0.05 0.67 -0.75 4.36 4.58 1up4H1 GLN 78 HB2 0.28 -0.05 0.09 -0.04 2.15 2.43 1up4H1 GLN 78 HB3 0.47 0.03 -0.29 -0.04 2.02 2.19 1up4H1 GLN 78 HG2 0.36 0.06 -0.24 -0.04 2.40 2.54 1up4H1 GLN 78 HG3 0.31 0.01 -0.07 -0.04 2.39 2.60 1up4H1 GLN 78 HE21 0.28 -0.05 -0.09 -0.04 6.97 7.07 1up4H1 GLN 78 HE22 0.27 0.50 -0.10 -0.04 7.69 8.32 1up4H1 PHE 79 H -0.17 0.05 0.11 -0.55 8.34 7.77 1up4H1 PHE 79 HA 0.13 0.13 0.82 -0.75 4.62 4.94 1up4H1 PHE 79 HB2 0.10 -0.06 0.02 -0.04 3.15 3.17 1up4H1 PHE 79 HB3 0.16 -0.02 -0.05 -0.04 3.06 3.11 1up4H1 PHE 79 HD2 0.10 0.01 -0.13 -0.04 7.28 7.23 1up4H1 PHE 79 HE2 -0.47 0.06 -0.04 -0.04 7.38 6.90 1up4H1 PHE 79 HZ -0.30 0.06 -0.11 -0.04 7.32 6.93 1up4H1 ARG 80 H 0.21 0.09 0.06 -0.55 8.46 8.27 1up4H1 ARG 80 HA -0.01 0.28 0.82 -0.75 4.34 4.68 1up4H1 ARG 80 HB2 0.05 0.01 -0.04 -0.04 1.90 1.88 1up4H1 ARG 80 HB3 0.04 -0.16 0.20 -0.04 1.80 1.83 1up4H1 ARG 80 HG2 -0.02 0.08 -0.17 -0.04 1.67 1.51 1up4H1 ARG 80 HG3 -0.01 0.10 -0.03 -0.04 1.67 1.69 1up4H1 ARG 80 HD2 -0.01 -0.13 -0.17 -0.04 3.22 2.88 1up4H1 ARG 80 HD3 -0.00 0.04 -0.09 -0.04 3.22 3.12 1up4H1 PRO 81 HA 0.03 -0.07 0.46 -0.51 4.44 4.35 1up4H1 PRO 81 HB2 -0.18 0.09 -0.04 -0.04 2.28 2.11 1up4H1 PRO 81 HB3 -0.05 0.14 0.02 -0.04 2.02 2.09 1up4H1 PRO 81 HG2 -0.03 0.13 -0.02 -0.04 2.03 2.07 1up4H1 PRO 81 HG3 0.30 -0.02 -0.00 -0.04 2.03 2.26 1up4H1 PRO 81 HD2 -0.06 0.20 0.17 -0.04 3.68 3.95 1up4H1 PRO 81 HD3 0.00 0.17 -0.19 -0.04 3.65 3.59 1up4H1 GLY 82 H -0.14 0.10 0.23 -0.55 8.43 8.08 1up4H1 GLY 82 HA2 -0.36 0.03 0.37 -0.51 4.01 3.54 1up4H1 GLY 82 HA3 -0.51 0.19 0.61 -0.51 4.01 3.79 1up4H1 GLY 83 H -0.05 0.54 -0.24 -0.55 8.43 8.14 1up4H1 GLY 83 HA2 -0.01 0.09 0.33 -0.51 4.01 3.91 1up4H1 GLY 83 HA3 -0.01 -0.02 0.39 -0.51 4.01 3.86 1up4H1 LEU 84 H -0.03 0.16 0.20 -0.55 8.37 8.15 1up4H1 LEU 84 HA -0.03 0.09 0.46 -0.75 4.35 4.12 1up4H1 LEU 84 HB2 -0.04 0.01 0.13 -0.04 1.64 1.70 1up4H1 LEU 84 HB3 -0.03 0.10 0.03 -0.04 1.64 1.69 1up4H1 LEU 84 HG -0.03 -0.08 0.04 -0.04 1.64 1.53 1up4H1 LEU 84 HD13 -0.05 0.03 0.02 -0.04 0.93 0.89 1up4H1 LEU 84 HD23 -0.03 0.03 0.04 -0.04 0.89 0.89 1up4H1 LYS 85 H -0.02 0.10 -0.01 -0.55 8.42 7.93 1up4H1 LYS 85 HA -0.02 0.06 0.51 -0.75 4.32 4.12 1up4H1 GLY 86 H -0.05 0.39 -0.44 -0.55 8.43 7.79 1up4H1 GLY 86 HA2 -0.06 0.07 0.42 -0.51 4.01 3.93 1up4H1 GLY 86 HA3 -0.12 0.14 0.18 -0.51 4.01 3.70 1up4H1 ARG 87 H -0.05 0.39 -0.11 -0.55 8.46 8.13 1up4H1 ARG 87 HA -0.05 0.07 0.44 -0.75 4.34 4.04 1up4H1 ARG 87 HB2 -0.04 0.05 0.09 -0.04 1.90 1.96 1up4H1 ARG 87 HB3 -0.03 0.11 0.15 -0.04 1.80 1.99 1up4H1 ARG 87 HG2 -0.03 -0.09 -0.13 -0.04 1.67 1.38 1up4H1 ARG 87 HG3 -0.03 -0.01 0.05 -0.04 1.67 1.64 1up4H1 ARG 87 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.19 1up4H1 ARG 87 HD3 -0.02 0.02 0.01 -0.04 3.22 3.19 1up4H1 GLU 88 H -0.03 0.51 -0.33 -0.55 8.60 8.21 1up4H1 GLU 88 HA -0.02 -0.09 0.41 -0.75 4.29 3.83 1up4H1 GLU 88 HB2 -0.02 0.09 0.11 -0.04 2.09 2.23 1up4H1 GLU 88 HB3 -0.02 0.13 0.07 -0.04 1.99 2.13 1up4H1 GLU 88 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.29 1up4H1 GLU 88 HG3 -0.02 -0.12 -0.02 -0.04 2.34 2.14 1up4H1 ASN 89 H -0.02 0.54 -0.09 -0.55 8.53 8.41 1up4H1 ASN 89 HA 0.00 0.00 0.54 -0.75 4.76 4.55 1up4H1 ASN 89 HB2 -0.02 0.18 0.18 -0.04 2.88 3.19 1up4H1 ASN 89 HB3 0.00 -0.02 -0.03 -0.04 2.79 2.70 1up4H1 ASN 89 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 1up4H1 ASN 89 HD22 0.01 0.03 -0.02 -0.04 7.74 7.71 1up4H1 ASP 90 H -0.03 0.60 -0.14 -0.55 8.40 8.28 1up4H1 ASP 90 HA -0.01 0.02 0.37 -0.75 4.63 4.26 1up4H1 ASP 90 HB2 -0.04 0.09 0.11 -0.04 2.71 2.83 1up4H1 ASP 90 HB3 -0.03 -0.04 -0.05 -0.04 2.70 2.54 1up4H1 GLU 91 H -0.03 0.44 -0.27 -0.55 8.60 8.20 1up4H1 GLU 91 HA -0.05 -0.07 0.22 -0.75 4.29 3.63 1up4H1 GLU 91 HB2 -0.03 0.05 0.11 -0.04 2.09 2.18 1up4H1 GLU 91 HB3 -0.04 0.03 0.01 -0.04 1.99 1.94 1up4H1 GLU 91 HG2 -0.07 -0.12 -0.12 -0.04 2.34 1.99 1up4H1 GLU 91 HG3 -0.04 0.24 -0.03 -0.04 2.34 2.46 1up4H1 GLY 92 H -0.01 0.42 -0.16 -0.55 8.43 8.13 1up4H1 GLY 92 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 1up4H1 GLY 92 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 1up4H1 ILE 93 H 0.03 0.65 0.05 -0.55 8.25 8.43 1up4H1 ILE 93 HA 0.06 -0.00 0.31 -0.75 4.18 3.79 1up4H1 ILE 93 HB 0.06 0.18 0.10 -0.04 1.89 2.19 1up4H1 ILE 93 HG12 0.07 -0.04 0.01 -0.04 1.49 1.49 1up4H1 ILE 93 HG13 0.04 -0.04 0.07 -0.04 1.21 1.23 1up4H1 ILE 93 HG23 0.17 -0.02 -0.19 -0.04 0.93 0.85 1up4H1 ILE 93 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.77 1up4H1 PRO 94 HA 0.26 0.00 0.32 -0.51 4.44 4.51 1up4H1 PRO 94 HB2 0.05 0.16 -0.45 -0.04 2.28 2.01 1up4H1 PRO 94 HB3 0.03 -0.05 -0.07 -0.04 2.02 1.89 1up4H1 PRO 94 HG2 -0.00 0.07 0.08 -0.04 2.03 2.13 1up4H1 PRO 94 HG3 0.03 -0.08 -0.05 -0.04 2.03 1.89 1up4H1 PRO 94 HD2 0.03 0.18 -0.53 -0.04 3.68 3.32 1up4H1 PRO 94 HD3 0.05 0.10 0.01 -0.04 3.65 3.76 1up4H1 LEU 95 H 0.08 0.29 -0.48 -0.55 8.37 7.72 1up4H1 LEU 95 HA 0.30 0.18 0.40 -0.75 4.35 4.47 1up4H1 LEU 95 HB2 0.02 0.30 0.19 -0.04 1.64 2.12 1up4H1 LEU 95 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.58 1up4H1 LEU 95 HG -0.14 -0.03 0.05 -0.04 1.64 1.49 1up4H1 LEU 95 HD13 0.07 0.05 0.11 -0.04 0.93 1.12 1up4H1 LEU 95 HD23 -0.05 0.03 0.04 -0.04 0.89 0.86 1up4H1 LYS 96 H -0.04 0.36 -0.16 -0.55 8.42 8.03 1up4H1 LYS 96 HA -0.08 0.05 0.39 -0.75 4.32 3.93 1up4H1 LYS 96 HB2 -0.74 -0.00 -0.02 -0.04 1.87 1.07 1up4H1 LYS 96 HB3 -0.25 -0.05 0.13 -0.04 1.79 1.58 1up4H1 LYS 96 HG2 -0.09 -0.02 0.07 -0.04 1.46 1.38 1up4H1 LYS 96 HG3 -0.11 0.30 0.16 -0.04 1.46 1.77 1up4H1 LYS 96 HD2 -0.18 -0.03 0.02 -0.04 1.69 1.46 1up4H1 LYS 96 HD3 -0.10 -0.05 0.02 -0.04 1.68 1.51 1up4H1 LYS 96 HE2 -0.02 0.08 -0.03 -0.04 2.99 2.99 1up4H1 LYS 96 HE3 0.01 -0.02 0.03 -0.04 2.99 2.98 1up4H1 TYR 97 H 0.08 0.44 -0.44 -0.55 8.29 7.82 1up4H1 TYR 97 HA -0.01 0.15 0.83 -0.75 4.56 4.77 1up4H1 TYR 97 HB2 -0.02 0.09 0.06 -0.04 3.06 3.14 1up4H1 TYR 97 HB3 -0.03 -0.09 0.13 -0.04 2.98 2.95 1up4H1 TYR 97 HD2 -0.00 0.05 0.01 -0.04 7.15 7.16 1up4H1 TYR 97 HE2 0.00 -0.00 -0.08 -0.04 6.85 6.72 1up4H1 GLY 98 H 0.07 0.52 -0.18 -0.55 8.43 8.29 1up4H1 GLY 98 HA2 -0.69 0.06 0.30 -0.51 4.01 3.17 1up4H1 GLY 98 HA3 -0.32 0.02 0.55 -0.51 4.01 3.75 1up4H1 LEU 99 H 0.07 0.27 -0.10 -0.55 8.37 8.07 1up4H1 LEU 99 HA -0.08 0.21 0.81 -0.75 4.35 4.54 1up4H1 LEU 99 HB2 0.07 0.07 0.00 -0.04 1.64 1.75 1up4H1 LEU 99 HB3 -0.01 0.00 -0.09 -0.04 1.64 1.50 1up4H1 LEU 99 HG -0.07 0.20 -0.07 -0.04 1.64 1.66 1up4H1 LEU 99 HD13 -0.05 0.04 -0.24 -0.04 0.93 0.64 1up4H1 LEU 99 HD23 -0.05 -0.06 -0.10 -0.04 0.89 0.64 1up4H1 ILE 100 H -0.01 0.20 0.15 -0.55 8.25 8.04 1up4H1 ILE 100 HA 0.15 0.08 0.45 -0.75 4.18 4.11 1up4H1 ILE 100 HB -0.12 -0.08 0.16 -0.04 1.89 1.80 1up4H1 ILE 100 HG12 0.02 0.01 0.15 -0.04 1.49 1.62 1up4H1 ILE 100 HG13 0.01 0.07 0.11 -0.04 1.21 1.35 1up4H1 ILE 100 HG23 -0.25 -0.03 -0.19 -0.04 0.93 0.41 1up4H1 ILE 100 HD13 0.20 0.02 0.08 -0.04 0.88 1.14 1up4H1 GLY 101 H 0.01 0.20 0.22 -0.55 8.43 8.31 1up4H1 GLY 101 HA2 -0.05 0.09 0.93 -0.51 4.01 4.47 1up4H1 GLY 101 HA3 -0.02 0.34 0.48 -0.51 4.01 4.29 1up4H1 GLN 102 H -0.14 0.28 0.11 -0.55 8.47 8.18 1up4H1 GLN 102 HA -0.17 0.11 0.79 -0.75 4.36 4.33 1up4H1 GLN 102 HB2 -0.52 0.10 -0.28 -0.04 2.15 1.41 1up4H1 GLN 102 HB3 -0.35 -0.16 0.02 -0.04 2.02 1.48 1up4H1 GLN 102 HG2 -0.37 0.09 0.12 -0.04 2.40 2.20 1up4H1 GLN 102 HG3 -1.30 0.08 -0.01 -0.04 2.39 1.13 1up4H1 GLN 102 HE21 -0.11 -0.02 0.02 -0.04 6.97 6.81 1up4H1 GLN 102 HE22 -0.17 0.11 0.05 -0.04 7.69 7.63 1up4H1 GLU 103 H -0.10 0.16 0.10 -0.55 8.60 8.21 1up4H1 GLU 103 HA -0.04 0.11 0.27 -0.75 4.29 3.87 1up4H1 GLU 103 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.13 1up4H1 GLU 103 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.97 1up4H1 GLU 103 HG2 -0.01 0.04 -0.11 -0.04 2.34 2.23 1up4H1 GLU 103 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.29 1up4H1 THR 104 H -0.05 -0.00 -0.27 -0.55 8.28 7.41 1up4H1 THR 104 HA 0.05 0.27 0.91 -0.75 4.39 4.86 1up4H1 THR 104 HB 0.09 -0.06 0.06 -0.04 4.32 4.38 1up4H1 THR 104 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.99 1up4H1 THR 105 H -0.08 0.14 -0.13 -0.55 8.28 7.66 1up4H1 THR 105 HA 0.12 0.19 0.88 -0.75 4.39 4.83 1up4H1 THR 105 HB -0.29 -0.07 0.06 -0.04 4.32 3.98 1up4H1 THR 105 HG23 -0.05 0.04 -0.14 -0.04 1.22 1.03 1up4H1 GLY 106 H -0.07 0.17 0.12 -0.55 8.43 8.10 1up4H1 GLY 106 HA2 -1.24 0.07 0.28 -0.51 4.01 2.61 1up4H1 GLY 106 HA3 -0.38 0.21 0.49 -0.51 4.01 3.82 1up4H1 VAL 107 H -0.25 0.37 0.17 -0.55 8.24 7.97 1up4H1 VAL 107 HA -0.07 0.01 0.24 -0.75 4.13 3.56 1up4H1 VAL 107 HB -0.08 0.13 0.14 -0.04 2.12 2.28 1up4H1 VAL 107 HG13 -0.00 -0.00 -0.08 -0.04 0.97 0.84 1up4H1 VAL 107 HG23 -0.18 0.04 0.06 -0.04 0.95 0.83 1up4H1 GLY 108 H -0.08 0.21 -0.26 -0.55 8.43 7.75 1up4H1 GLY 108 HA2 -0.00 0.05 0.42 -0.51 4.01 3.97 1up4H1 GLY 108 HA3 -0.05 0.23 0.21 -0.51 4.01 3.89 1up4H1 GLY 109 H -0.01 0.27 -0.60 -0.55 8.43 7.55 1up4H1 GLY 109 HA2 0.03 0.12 0.39 -0.51 4.01 4.04 1up4H1 GLY 109 HA3 0.12 0.07 -0.01 -0.51 4.01 3.67 1up4H1 PHE 110 H 0.24 0.37 -0.37 -0.55 8.34 8.03 1up4H1 PHE 110 HA 0.19 0.02 0.40 -0.75 4.62 4.46 1up4H1 PHE 110 HB2 0.26 -0.01 -0.02 -0.04 3.15 3.34 1up4H1 PHE 110 HB3 0.04 0.26 0.15 -0.04 3.06 3.47 1up4H1 PHE 110 HD2 0.13 0.03 -0.07 -0.04 7.28 7.33 1up4H1 PHE 110 HE2 0.04 -0.02 -0.06 -0.04 7.38 7.30 1up4H1 PHE 110 HZ 0.04 -0.05 -0.04 -0.04 7.32 7.23 1up4H1 SER 111 H 0.12 0.51 -0.08 -0.55 8.46 8.46 1up4H1 SER 111 HA -0.30 0.02 0.35 -0.75 4.49 3.81 1up4H1 SER 111 HB2 -0.06 -0.01 -0.01 -0.04 3.95 3.83 1up4H1 SER 111 HB3 0.06 -0.01 0.05 -0.04 3.93 3.99 1up4H1 ALA 112 H -0.08 0.48 -0.23 -0.55 8.40 8.02 1up4H1 ALA 112 HA -0.18 0.01 0.42 -0.75 4.34 3.84 1up4H1 ALA 112 HB3 -0.08 0.02 0.08 -0.04 1.41 1.39 1up4H1 ALA 113 H -0.27 0.60 -0.23 -0.55 8.40 7.95 1up4H1 ALA 113 HA -0.71 -0.02 0.43 -0.75 4.34 3.29 1up4H1 ALA 113 HB3 -0.74 0.02 0.10 -0.04 1.41 0.76 1up4H1 LEU 114 H -0.58 0.57 -0.08 -0.55 8.37 7.74 1up4H1 LEU 114 HA -0.57 -0.01 0.35 -0.75 4.35 3.37 1up4H1 LEU 114 HB2 -0.36 0.12 0.05 -0.04 1.64 1.41 1up4H1 LEU 114 HB3 -0.22 -0.04 -0.06 -0.04 1.64 1.29 1up4H1 LEU 114 HG -0.82 0.15 -0.01 -0.04 1.64 0.92 1up4H1 LEU 114 HD13 -0.42 -0.02 -0.12 -0.04 0.93 0.32 1up4H1 LEU 114 HD23 -0.15 -0.02 -0.06 -0.04 0.89 0.62 1up4H1 ARG 115 H -0.34 0.45 -0.37 -0.55 8.46 7.64 1up4H1 ARG 115 HA -0.13 0.07 0.47 -0.75 4.34 3.99 1up4H1 ARG 115 HB2 -0.26 0.17 0.13 -0.04 1.90 1.90 1up4H1 ARG 115 HB3 -0.30 -0.11 -0.08 -0.04 1.80 1.27 1up4H1 ARG 115 HG2 -0.20 -0.06 -0.01 -0.04 1.67 1.35 1up4H1 ARG 115 HG3 -0.17 0.05 -0.04 -0.04 1.67 1.47 1up4H1 ARG 115 HD2 -1.01 -0.15 -0.14 -0.04 3.22 1.88 1up4H1 ARG 115 HD3 -0.29 -0.02 -0.05 -0.04 3.22 2.82 1up4H1 ALA 116 H -0.48 0.39 -0.31 -0.55 8.40 7.45 1up4H1 ALA 116 HA -0.10 -0.05 0.39 -0.75 4.34 3.83 1up4H1 ALA 116 HB3 -0.26 0.03 0.07 -0.04 1.41 1.20 1up4H1 PHE 117 H -0.76 0.55 0.03 -0.55 8.34 7.61 1up4H1 PHE 117 HA -0.33 -0.07 0.20 -0.75 4.62 3.67 1up4H1 PHE 117 HB2 -1.49 0.13 0.08 -0.04 3.15 1.83 1up4H1 PHE 117 HB3 -1.59 -0.04 -0.04 -0.04 3.06 1.36 1up4H1 PHE 117 HD2 -0.79 -0.05 -0.05 -0.04 7.28 6.35 1up4H1 PHE 117 HE2 -0.45 -0.03 -0.19 -0.04 7.38 6.67 1up4H1 PHE 117 HZ -1.02 -0.02 -0.11 -0.04 7.32 6.13 1up4H1 PRO 118 HA 0.20 0.04 0.44 -0.51 4.44 4.61 1up4H1 PRO 118 HB2 0.01 0.01 0.09 -0.04 2.28 2.35 1up4H1 PRO 118 HB3 0.09 -0.00 0.11 -0.04 2.02 2.18 1up4H1 PRO 118 HG2 0.06 0.34 0.15 -0.04 2.03 2.53 1up4H1 PRO 118 HG3 0.29 -0.03 0.10 -0.04 2.03 2.35 1up4H1 PRO 118 HD2 -0.15 0.21 -0.54 -0.04 3.68 3.16 1up4H1 PRO 118 HD3 -0.38 0.13 0.02 -0.04 3.65 3.38 1up4H1 ILE 119 H -0.08 0.37 -0.15 -0.55 8.25 7.85 1up4H1 ILE 119 HA -0.36 -0.00 0.43 -0.75 4.18 3.50 1up4H1 ILE 119 HB -0.10 0.22 0.20 -0.04 1.89 2.17 1up4H1 ILE 119 HG12 -0.28 -0.11 0.05 -0.04 1.49 1.10 1up4H1 ILE 119 HG13 -0.14 0.02 0.05 -0.04 1.21 1.10 1up4H1 ILE 119 HG23 -0.95 -0.05 -0.14 -0.04 0.93 -0.24 1up4H1 ILE 119 HD13 0.02 0.07 0.10 -0.04 0.88 1.03 1up4H1 VAL 120 H 0.03 0.68 -0.03 -0.55 8.24 8.37 1up4H1 VAL 120 HA 0.07 -0.04 0.47 -0.75 4.13 3.87 1up4H1 VAL 120 HB 0.48 -0.06 0.02 -0.04 2.12 2.52 1up4H1 VAL 120 HG13 0.23 0.04 -0.13 -0.04 0.97 1.07 1up4H1 VAL 120 HG23 0.33 0.01 -0.16 -0.04 0.95 1.09 1up4H1 GLU 121 H 0.16 0.68 -0.20 -0.55 8.60 8.69 1up4H1 GLU 121 HA 0.06 0.01 0.42 -0.75 4.29 4.03 1up4H1 GLU 121 HB2 0.33 0.12 0.11 -0.04 2.09 2.61 1up4H1 GLU 121 HB3 0.14 0.12 0.16 -0.04 1.99 2.36 1up4H1 GLU 121 HG2 0.09 -0.02 -0.09 -0.04 2.34 2.27 1up4H1 GLU 121 HG3 0.08 -0.03 0.03 -0.04 2.34 2.38 1up4H1 GLU 122 H -0.03 0.52 -0.07 -0.55 8.60 8.47 1up4H1 GLU 122 HA 0.00 0.04 0.43 -0.75 4.29 4.01 1up4H1 GLU 122 HB2 -0.08 0.14 0.18 -0.04 2.09 2.29 1up4H1 GLU 122 HB3 -0.24 0.04 0.16 -0.04 1.99 1.91 1up4H1 GLU 122 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.24 1up4H1 GLU 122 HG3 -0.02 0.02 0.04 -0.04 2.34 2.34 1up4H1 TYR 123 H -0.11 0.59 -0.12 -0.55 8.29 8.10 1up4H1 TYR 123 HA -0.56 -0.06 0.31 -0.75 4.56 3.50 1up4H1 TYR 123 HB2 -0.18 0.11 0.15 -0.04 3.06 3.10 1up4H1 TYR 123 HB3 -0.05 -0.04 -0.07 -0.04 2.98 2.78 1up4H1 TYR 123 HD2 -0.97 -0.02 -0.11 -0.04 7.15 6.01 1up4H1 TYR 123 HE2 -1.03 -0.06 -0.05 -0.04 6.85 5.66 1up4H1 VAL 124 H 0.18 0.79 -0.08 -0.55 8.24 8.58 1up4H1 VAL 124 HA 0.09 -0.01 0.39 -0.75 4.13 3.84 1up4H1 VAL 124 HB 0.01 0.19 0.17 -0.04 2.12 2.45 1up4H1 VAL 124 HG13 -0.23 -0.00 -0.20 -0.04 0.97 0.50 1up4H1 VAL 124 HG23 0.06 -0.03 -0.01 -0.04 0.95 0.92 1up4H1 ASP 125 H 0.03 0.53 -0.23 -0.55 8.40 8.19 1up4H1 ASP 125 HA -0.01 0.05 0.37 -0.75 4.63 4.28 1up4H1 ASP 125 HB2 0.01 0.12 0.14 -0.04 2.71 2.95 1up4H1 ASP 125 HB3 0.03 0.06 0.15 -0.04 2.70 2.90 1up4H1 THR 126 H 0.10 0.48 -0.16 -0.55 8.28 8.15 1up4H1 THR 126 HA 0.07 0.04 0.41 -0.75 4.39 4.16 1up4H1 THR 126 HB 0.39 0.09 0.08 -0.04 4.32 4.83 1up4H1 THR 126 HG23 0.16 -0.05 -0.09 -0.04 1.22 1.20 1up4H1 VAL 127 H 0.16 0.55 -0.17 -0.55 8.24 8.23 1up4H1 VAL 127 HA 0.03 -0.05 0.39 -0.75 4.13 3.75 1up4H1 VAL 127 HB -0.07 0.15 0.13 -0.04 2.12 2.29 1up4H1 VAL 127 HG13 0.02 0.00 -0.15 -0.04 0.97 0.80 1up4H1 VAL 127 HG23 0.26 0.04 -0.03 -0.04 0.95 1.18 1up4H1 ARG 128 H -0.09 0.58 -0.19 -0.55 8.46 8.22 1up4H1 ARG 128 HA 0.12 0.02 0.38 -0.75 4.34 4.10 1up4H1 ARG 128 HB2 0.15 -0.05 0.08 -0.04 1.90 2.03 1up4H1 ARG 128 HB3 -0.15 0.21 0.14 -0.04 1.80 1.96 1up4H1 ARG 128 HG2 0.03 0.11 -0.11 -0.04 1.67 1.66 1up4H1 ARG 128 HG3 0.08 -0.05 -0.10 -0.04 1.67 1.57 1up4H1 ARG 128 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.09 1up4H1 ARG 128 HD3 0.04 -0.05 -0.02 -0.04 3.22 3.14 1up4H1 LYS 129 H 0.03 0.32 -0.32 -0.55 8.42 7.89 1up4H1 LYS 129 HA 0.03 0.12 0.64 -0.75 4.32 4.35 1up4H1 LYS 129 HB2 0.03 0.02 0.10 -0.04 1.87 1.97 1up4H1 LYS 129 HB3 0.02 -0.08 0.14 -0.04 1.79 1.82 1up4H1 LYS 129 HG2 0.03 0.00 -0.03 -0.04 1.46 1.42 1up4H1 LYS 129 HG3 0.03 0.18 0.02 -0.04 1.46 1.65 1up4H1 LYS 129 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 1up4H1 LYS 129 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1up4H1 LYS 129 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 1up4H1 LYS 129 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 1up4H1 THR 130 H 0.02 0.25 -0.52 -0.55 8.28 7.48 1up4H1 THR 130 HA 0.00 0.16 0.98 -0.75 4.39 4.78 1up4H1 THR 130 HB -0.02 0.08 0.12 -0.04 4.32 4.45 1up4H1 THR 130 HG23 -0.00 -0.04 -0.12 -0.04 1.22 1.02 1up4H1 SER 131 H -0.01 0.06 0.19 -0.55 8.46 8.15 1up4H1 SER 131 HA -0.02 0.10 0.32 -0.75 4.49 4.14 1up4H1 SER 131 HB2 -0.05 0.25 0.06 -0.04 3.95 4.16 1up4H1 SER 131 HB3 -0.05 0.12 0.08 -0.04 3.93 4.03 1up4H1 ASN 132 H 0.05 0.41 -0.12 -0.55 8.53 8.31 1up4H1 ASN 132 HA 0.20 -0.05 0.19 -0.75 4.76 4.35 1up4H1 ASN 132 HB2 0.04 0.04 -0.23 -0.04 2.88 2.69 1up4H1 ASN 132 HB3 0.03 0.01 0.25 -0.04 2.79 3.03 1up4H1 ASN 132 HD21 0.14 -0.09 0.08 -0.04 7.03 7.13 1up4H1 ASN 132 HD22 0.09 0.16 0.03 -0.04 7.74 7.97 1up4H1 ALA 133 H 0.04 -0.09 -0.28 -0.55 8.40 7.52 1up4H1 ALA 133 HA -0.10 0.20 0.32 -0.75 4.34 4.02 1up4H1 ALA 133 HB3 -0.06 0.03 -0.36 -0.04 1.41 0.98 1up4H1 THR 134 H -0.21 0.49 0.28 -0.55 8.28 8.30 1up4H1 THR 134 HA 0.02 0.21 0.87 -0.75 4.39 4.74 1up4H1 THR 134 HB 0.04 -0.06 0.18 -0.04 4.32 4.43 1up4H1 THR 134 HG23 0.00 -0.03 -0.19 -0.04 1.22 0.97 1up4H1 ILE 135 H 0.05 0.72 0.30 -0.55 8.25 8.77 1up4H1 ILE 135 HA -0.18 0.21 1.02 -0.75 4.18 4.48 1up4H1 ILE 135 HB -0.22 -0.04 0.17 -0.04 1.89 1.76 1up4H1 ILE 135 HG12 -0.02 -0.04 -0.22 -0.04 1.49 1.17 1up4H1 ILE 135 HG13 0.23 0.25 -0.05 -0.04 1.21 1.60 1up4H1 ILE 135 HG23 -1.06 -0.04 -0.19 -0.04 0.93 -0.39 1up4H1 ILE 135 HD13 0.09 -0.03 -0.09 -0.04 0.88 0.80 1up4H1 VAL 136 H -0.21 0.63 0.33 -0.55 8.24 8.44 1up4H1 VAL 136 HA -0.38 0.28 1.01 -0.75 4.13 4.29 1up4H1 VAL 136 HB -0.17 -0.06 0.11 -0.04 2.12 1.96 1up4H1 VAL 136 HG13 -0.38 -0.01 -0.14 -0.04 0.97 0.39 1up4H1 VAL 136 HG23 -0.12 0.02 -0.17 -0.04 0.95 0.64 1up4H1 ASN 137 H -0.50 0.73 0.35 -0.55 8.53 8.57 1up4H1 ASN 137 HA -0.18 0.07 1.05 -0.75 4.76 4.94 1up4H1 ASN 137 HB2 -0.67 0.02 -0.12 -0.04 2.88 2.07 1up4H1 ASN 137 HB3 -0.28 0.00 0.08 -0.04 2.79 2.55 1up4H1 ASN 137 HD21 0.17 0.45 -0.20 -0.04 7.03 7.41 1up4H1 ASN 137 HD22 0.08 -0.14 -0.20 -0.04 7.74 7.45 1up4H1 PHE 138 H 0.10 0.68 0.42 -0.55 8.34 8.99 1up4H1 PHE 138 HA 0.06 0.21 0.90 -0.75 4.62 5.04 1up4H1 PHE 138 HB2 0.10 0.10 0.18 -0.04 3.15 3.49 1up4H1 PHE 138 HB3 0.01 -0.08 0.01 -0.04 3.06 2.96 1up4H1 PHE 138 HD2 0.17 0.02 -0.11 -0.04 7.28 7.32 1up4H1 PHE 138 HE2 0.06 -0.04 -0.17 -0.04 7.38 7.18 1up4H1 PHE 138 HZ -0.05 0.01 -0.07 -0.04 7.32 7.17 1up4H1 THR 139 H 0.11 0.07 0.07 -0.55 8.28 7.98 1up4H1 THR 139 HA -0.05 0.06 0.34 -0.75 4.39 3.99 1up4H1 THR 139 HB -0.03 -0.04 0.02 -0.04 4.32 4.23 1up4H1 THR 139 HG23 -0.39 0.09 -0.07 -0.04 1.22 0.81 1up4H1 ASN 140 H 0.00 0.10 0.18 -0.55 8.53 8.27 1up4H1 ASN 140 HA 0.11 -0.08 0.77 -0.75 4.76 4.81 1up4H1 ASN 140 HB2 0.05 0.01 0.12 -0.04 2.88 3.01 1up4H1 ASN 140 HB3 0.06 0.08 -0.00 -0.04 2.79 2.89 1up4H1 ASN 140 HD21 0.18 -0.05 0.02 -0.04 7.03 7.14 1up4H1 ASN 140 HD22 0.08 0.01 -0.01 -0.04 7.74 7.79 1up4H1 PRO 141 HA 0.15 -0.02 0.43 -0.51 4.44 4.50 1up4H1 PRO 141 HB2 0.24 -0.15 0.11 -0.04 2.28 2.44 1up4H1 PRO 141 HB3 0.21 0.12 0.12 -0.04 2.02 2.42 1up4H1 PRO 141 HG2 0.00 0.10 0.10 -0.04 2.03 2.19 1up4H1 PRO 141 HG3 0.04 0.09 0.11 -0.04 2.03 2.22 1up4H1 PRO 141 HD2 -0.14 0.02 0.12 -0.04 3.68 3.63 1up4H1 PRO 141 HD3 -0.14 0.21 0.12 -0.04 3.65 3.80 1up4H1 SER 142 H 0.19 0.12 0.14 -0.55 8.46 8.36 1up4H1 SER 142 HA 0.17 0.30 0.17 -0.75 4.49 4.38 1up4H1 SER 142 HB2 0.14 0.17 0.00 -0.04 3.95 4.23 1up4H1 SER 142 HB3 0.10 -0.18 0.09 -0.04 3.93 3.89 1up4H1 GLY 143 H 0.15 0.06 -0.05 -0.55 8.43 8.05 1up4H1 GLY 143 HA2 0.15 0.12 0.39 -0.51 4.01 4.16 1up4H1 GLY 143 HA3 0.14 -0.03 0.27 -0.51 4.01 3.88 1up4H1 HIS 144 H 0.31 0.07 -0.22 -0.55 8.41 8.02 1up4H1 HIS 144 HA 0.18 0.07 0.41 -0.75 4.63 4.53 1up4H1 HIS 144 HB2 0.20 -0.04 0.07 -0.04 3.26 3.45 1up4H1 HIS 144 HB3 0.17 0.13 0.06 -0.04 3.20 3.51 1up4H1 HIS 144 HD2 0.19 -0.09 0.03 -0.04 6.97 7.06 1up4H1 HIS 144 HE1 -0.07 0.02 -0.01 -0.04 7.75 7.64 1up4H1 ILE 145 H 0.29 0.63 -0.14 -0.55 8.25 8.48 1up4H1 ILE 145 HA 0.44 0.02 0.47 -0.75 4.18 4.35 1up4H1 ILE 145 HB 0.30 0.14 0.01 -0.04 1.89 2.31 1up4H1 ILE 145 HG12 0.18 -0.06 -0.10 -0.04 1.49 1.47 1up4H1 ILE 145 HG13 0.10 0.02 -0.06 -0.04 1.21 1.23 1up4H1 ILE 145 HG23 0.38 -0.02 -0.17 -0.04 0.93 1.08 1up4H1 ILE 145 HD13 0.08 0.03 -0.46 -0.04 0.88 0.48 1up4H1 THR 146 H 0.30 0.44 -0.24 -0.55 8.28 8.24 1up4H1 THR 146 HA 0.31 0.01 0.34 -0.75 4.39 4.30 1up4H1 THR 146 HB 0.21 0.06 0.13 -0.04 4.32 4.68 1up4H1 THR 146 HG23 0.25 0.04 -0.09 -0.04 1.22 1.38 1up4H1 GLU 147 H 0.23 0.61 -0.07 -0.55 8.60 8.83 1up4H1 GLU 147 HA 0.16 -0.00 0.48 -0.75 4.29 4.17 1up4H1 GLU 147 HB2 0.14 -0.03 0.14 -0.04 2.09 2.31 1up4H1 GLU 147 HB3 0.26 0.19 0.16 -0.04 1.99 2.55 1up4H1 GLU 147 HG2 0.12 -0.02 -0.04 -0.04 2.34 2.36 1up4H1 GLU 147 HG3 0.30 0.00 -0.26 -0.04 2.34 2.34 1up4H1 PHE 148 H 0.35 0.47 -0.28 -0.55 8.34 8.32 1up4H1 PHE 148 HA 0.06 -0.00 0.38 -0.75 4.62 4.31 1up4H1 PHE 148 HB2 -0.24 0.02 0.11 -0.04 3.15 3.00 1up4H1 PHE 148 HB3 -0.03 0.18 0.24 -0.04 3.06 3.42 1up4H1 PHE 148 HD2 -0.25 -0.01 -0.01 -0.04 7.28 6.97 1up4H1 PHE 148 HE2 -0.10 0.02 -0.05 -0.04 7.38 7.21 1up4H1 PHE 148 HZ 0.03 0.04 -0.07 -0.04 7.32 7.27 1up4H1 VAL 149 H -0.08 0.68 0.04 -0.55 8.24 8.33 1up4H1 VAL 149 HA -0.48 -0.04 0.45 -0.75 4.13 3.30 1up4H1 VAL 149 HB -0.74 0.09 0.09 -0.04 2.12 1.52 1up4H1 VAL 149 HG13 -0.36 0.02 -0.08 -0.04 0.97 0.51 1up4H1 VAL 149 HG23 -0.77 0.03 -0.04 -0.04 0.95 0.14 1up4H1 ARG 150 H 0.00 0.71 -0.07 -0.55 8.46 8.54 1up4H1 ARG 150 HA 0.00 0.12 0.30 -0.75 4.34 4.02 1up4H1 ARG 150 HB2 0.07 0.04 0.13 -0.04 1.90 2.11 1up4H1 ARG 150 HB3 0.04 -0.06 0.02 -0.04 1.80 1.76 1up4H1 ARG 150 HG2 0.15 0.04 0.12 -0.04 1.67 1.94 1up4H1 ARG 150 HG3 0.11 -0.13 0.08 -0.04 1.67 1.68 1up4H1 ARG 150 HD2 0.08 0.16 0.03 -0.04 3.22 3.45 1up4H1 ARG 150 HD3 0.15 0.15 0.19 -0.04 3.22 3.66 1up4H1 ASN 151 H 0.05 0.50 -0.09 -0.55 8.53 8.45 1up4H1 ASN 151 HA -0.12 0.20 0.82 -0.75 4.76 4.91 1up4H1 ASN 151 HB2 -0.01 0.15 0.12 -0.04 2.88 3.10 1up4H1 ASN 151 HB3 -0.33 -0.07 0.11 -0.04 2.79 2.46 1up4H1 ASN 151 HD21 0.07 0.37 0.13 -0.04 7.03 7.56 1up4H1 ASN 151 HD22 0.08 -0.09 0.07 -0.04 7.74 7.75 1up4H1 TYR 152 H 0.02 0.27 -0.04 -0.55 8.29 7.99 1up4H1 TYR 152 HA -0.04 0.20 1.00 -0.75 4.56 4.96 1up4H1 TYR 152 HB2 -0.14 0.14 0.18 -0.04 3.06 3.20 1up4H1 TYR 152 HB3 -0.01 -0.04 0.01 -0.04 2.98 2.90 1up4H1 TYR 152 HD2 0.05 0.06 -0.03 -0.04 7.15 7.19 1up4H1 TYR 152 HE2 0.04 -0.03 -0.08 -0.04 6.85 6.74 1up4H1 LEU 153 H -0.25 0.38 0.25 -0.55 8.37 8.20 1up4H1 LEU 153 HA -0.11 0.10 0.66 -0.75 4.35 4.25 1up4H1 LEU 153 HB2 -0.26 0.05 0.14 -0.04 1.64 1.53 1up4H1 LEU 153 HB3 -0.15 -0.01 0.04 -0.04 1.64 1.47 1up4H1 LEU 153 HG -1.13 0.01 -0.10 -0.04 1.64 0.38 1up4H1 LEU 153 HD13 -0.30 -0.02 -0.07 -0.04 0.93 0.50 1up4H1 LEU 153 HD23 -0.21 0.00 -0.09 -0.04 0.89 0.55 1up4H1 GLU 154 H -0.08 0.07 -0.24 -0.55 8.60 7.81 1up4H1 GLU 154 HA -0.03 0.25 0.17 -0.75 4.29 3.92 1up4H1 GLU 154 HB2 -0.04 0.02 -0.60 -0.04 2.09 1.43 1up4H1 GLU 154 HB3 -0.01 0.02 0.05 -0.04 1.99 2.00 1up4H1 GLU 154 HG2 -0.03 -0.08 0.01 -0.04 2.34 2.21 1up4H1 GLU 154 HG3 -0.05 0.15 -0.00 -0.04 2.34 2.40 1up4H1 TYR 155 H 0.05 0.39 -0.13 -0.55 8.29 8.04 1up4H1 TYR 155 HA -0.01 0.13 0.83 -0.75 4.56 4.75 1up4H1 TYR 155 HB2 -0.03 0.06 -0.12 -0.04 3.06 2.93 1up4H1 TYR 155 HB3 -0.05 -0.07 -0.02 -0.04 2.98 2.80 1up4H1 TYR 155 HD2 0.09 0.01 -0.17 -0.04 7.15 7.03 1up4H1 TYR 155 HE2 0.05 0.11 -0.03 -0.04 6.85 6.94 1up4H1 GLU 156 H -0.33 0.19 0.07 -0.55 8.60 7.98 1up4H1 GLU 156 HA -0.07 0.08 0.24 -0.75 4.29 3.79 1up4H1 GLU 156 HB2 -0.13 0.03 0.10 -0.04 2.09 2.05 1up4H1 GLU 156 HB3 -0.20 0.03 0.08 -0.04 1.99 1.86 1up4H1 GLU 156 HG2 -0.07 -0.01 0.06 -0.04 2.34 2.28 1up4H1 GLU 156 HG3 -0.06 -0.01 0.05 -0.04 2.34 2.27 1up4H1 LYS 157 H -0.67 0.10 -0.16 -0.55 8.42 7.14 1up4H1 LYS 157 HA -0.07 0.16 0.54 -0.75 4.32 4.19 1up4H1 LYS 157 HB2 -0.16 0.11 0.20 -0.04 1.87 1.98 1up4H1 LYS 157 HB3 -0.07 -0.03 0.15 -0.04 1.79 1.81 1up4H1 LYS 157 HG2 -0.12 0.06 0.00 -0.04 1.46 1.37 1up4H1 LYS 157 HG3 -0.26 -0.16 0.00 -0.04 1.46 1.00 1up4H1 LYS 157 HD2 -0.16 -0.04 0.02 -0.04 1.69 1.46 1up4H1 LYS 157 HD3 -0.14 0.12 -0.08 -0.04 1.68 1.54 1up4H1 LYS 157 HE2 -0.09 0.02 -0.04 -0.04 2.99 2.84 1up4H1 LYS 157 HE3 -0.08 -0.01 0.04 -0.04 2.99 2.89 1up4H1 PHE 158 H 0.13 0.57 -0.08 -0.55 8.34 8.41 1up4H1 PHE 158 HA 0.02 0.17 0.95 -0.75 4.62 5.01 1up4H1 PHE 158 HB2 0.23 0.01 -0.24 -0.04 3.15 3.11 1up4H1 PHE 158 HB3 0.08 0.03 0.07 -0.04 3.06 3.20 1up4H1 PHE 158 HD2 0.04 0.02 -0.14 -0.04 7.28 7.16 1up4H1 PHE 158 HE2 -0.02 -0.06 -0.18 -0.04 7.38 7.08 1up4H1 PHE 158 HZ 0.24 -0.08 -0.14 -0.04 7.32 7.30 1up4H1 ILE 159 H -0.39 0.78 0.31 -0.55 8.25 8.41 1up4H1 ILE 159 HA -0.03 0.27 1.01 -0.75 4.18 4.69 1up4H1 ILE 159 HB -0.17 -0.05 0.12 -0.04 1.89 1.74 1up4H1 ILE 159 HG12 -0.03 0.08 -0.16 -0.04 1.49 1.34 1up4H1 ILE 159 HG13 -0.06 -0.08 -0.34 -0.04 1.21 0.69 1up4H1 ILE 159 HG23 -0.08 0.01 -0.14 -0.04 0.93 0.67 1up4H1 ILE 159 HD13 -0.05 0.00 -0.16 -0.04 0.88 0.63 1up4H1 GLY 160 H 0.01 0.51 0.31 -0.55 8.43 8.72 1up4H1 GLY 160 HA2 -0.13 0.08 0.76 -0.51 4.01 4.22 1up4H1 GLY 160 HA3 0.04 -0.02 0.33 -0.51 4.01 3.85 1up4H1 LEU 161 H -0.16 0.63 0.39 -0.55 8.37 8.68 1up4H1 LEU 161 HA -0.05 0.14 0.96 -0.75 4.35 4.65 1up4H1 LEU 161 HB2 -0.51 0.04 -0.07 -0.04 1.64 1.06 1up4H1 LEU 161 HB3 -0.45 -0.04 -0.10 -0.04 1.64 1.01 1up4H1 LEU 161 HG 0.09 -0.05 -0.04 -0.04 1.64 1.60 1up4H1 LEU 161 HD13 -0.05 0.00 0.02 -0.04 0.93 0.86 1up4H1 LEU 161 HD23 -0.20 0.02 -0.22 -0.04 0.89 0.44 1up4H1 CYS 162 H 0.07 0.35 0.23 -0.55 8.50 8.60 1up4H1 CYS 162 HA 0.17 0.19 0.67 -0.75 4.58 4.86 1up4H1 CYS 162 HB2 -0.06 0.06 -0.20 -0.04 2.97 2.72 1up4H1 CYS 162 HB3 -0.04 -0.00 -0.03 -0.04 2.97 2.86 1up4H1 ASN 163 H 0.09 0.16 0.17 -0.55 8.53 8.41 1up4H1 ASN 163 HA 0.09 0.21 0.69 -0.75 4.76 4.99 1up4H1 ASN 163 HB2 0.04 0.10 0.18 -0.04 2.88 3.15 1up4H1 ASN 163 HB3 0.04 0.03 0.08 -0.04 2.79 2.91 1up4H1 ASN 163 HD21 0.06 -0.00 -0.03 -0.04 7.03 7.02 1up4H1 ASN 163 HD22 0.04 0.07 0.00 -0.04 7.74 7.81 1up4H1 VAL 164 H 0.03 0.01 -0.12 -0.55 8.24 7.60 1up4H1 VAL 164 HA 0.08 0.19 0.51 -0.75 4.13 4.16 1up4H1 VAL 164 HB 0.05 0.06 0.05 -0.04 2.12 2.24 1up4H1 VAL 164 HG13 -0.04 -0.02 0.05 -0.04 0.97 0.92 1up4H1 VAL 164 HG23 0.09 0.01 -0.16 -0.04 0.95 0.85 1up4H1 PRO 165 HA -0.04 0.08 0.38 -0.51 4.44 4.35 1up4H1 PRO 165 HB2 -0.09 0.07 0.04 -0.04 2.28 2.26 1up4H1 PRO 165 HB3 -0.36 0.07 -0.02 -0.04 2.02 1.67 1up4H1 PRO 165 HG2 -0.08 0.15 -0.08 -0.04 2.03 1.98 1up4H1 PRO 165 HG3 -0.16 0.04 -0.09 -0.04 2.03 1.77 1up4H1 PRO 165 HD2 0.01 0.15 -0.26 -0.04 3.68 3.54 1up4H1 PRO 165 HD3 0.02 -0.01 0.01 -0.04 3.65 3.64 1up4H1 ILE 166 H 0.02 0.19 -0.25 -0.55 8.25 7.66 1up4H1 ILE 166 HA 0.03 0.07 0.37 -0.75 4.18 3.89 1up4H1 ILE 166 HB 0.04 0.02 0.06 -0.04 1.89 1.98 1up4H1 ILE 166 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.36 1up4H1 ILE 166 HG13 0.04 -0.01 0.04 -0.04 1.21 1.24 1up4H1 ILE 166 HG23 0.04 -0.01 -0.03 -0.04 0.93 0.89 1up4H1 ILE 166 HD13 0.09 0.01 -0.09 -0.04 0.88 0.85 1up4H1 ASN 167 H 0.07 0.30 -0.28 -0.55 8.53 8.06 1up4H1 ASN 167 HA 0.03 0.07 0.53 -0.75 4.76 4.64 1up4H1 ASN 167 HB2 0.08 0.02 0.19 -0.04 2.88 3.13 1up4H1 ASN 167 HB3 0.06 -0.01 0.02 -0.04 2.79 2.82 1up4H1 ASN 167 HD21 0.04 -0.05 0.03 -0.04 7.03 7.02 1up4H1 ASN 167 HD22 0.06 0.10 -0.03 -0.04 7.74 7.83 1up4H1 PHE 168 H 0.20 0.55 -0.10 -0.55 8.34 8.45 1up4H1 PHE 168 HA 0.02 0.06 0.47 -0.75 4.62 4.43 1up4H1 PHE 168 HB2 0.05 -0.01 0.05 -0.04 3.15 3.20 1up4H1 PHE 168 HB3 0.04 0.07 0.07 -0.04 3.06 3.20 1up4H1 PHE 168 HD2 0.02 0.01 -0.19 -0.04 7.28 7.08 1up4H1 PHE 168 HE2 -0.02 0.01 -0.11 -0.04 7.38 7.22 1up4H1 PHE 168 HZ -0.08 0.01 -0.11 -0.04 7.32 7.11 1up4H1 ILE 169 H 0.15 0.56 -0.04 -0.55 8.25 8.37 1up4H1 ILE 169 HA 0.08 0.02 0.37 -0.75 4.18 3.89 1up4H1 ILE 169 HB 0.04 0.03 0.15 -0.04 1.89 2.07 1up4H1 ILE 169 HG12 0.02 0.13 0.00 -0.04 1.49 1.60 1up4H1 ILE 169 HG13 0.08 -0.07 -0.02 -0.04 1.21 1.16 1up4H1 ILE 169 HG23 0.02 0.02 -0.08 -0.04 0.93 0.84 1up4H1 ILE 169 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.66 1up4H1 ARG 170 H 0.01 0.50 -0.23 -0.55 8.46 8.19 1up4H1 ARG 170 HA -0.00 -0.02 0.29 -0.75 4.34 3.86 1up4H1 ARG 170 HB2 0.01 0.08 0.13 -0.04 1.90 2.07 1up4H1 ARG 170 HB3 -0.01 0.10 0.09 -0.04 1.80 1.94 1up4H1 GLU 171 H -0.11 0.40 -0.28 -0.55 8.60 8.07 1up4H1 GLU 171 HA -0.10 -0.01 0.45 -0.75 4.29 3.88 1up4H1 GLU 171 HB2 -0.28 0.15 0.25 -0.04 2.09 2.16 1up4H1 GLU 171 HB3 -0.39 -0.00 -0.01 -0.04 1.99 1.54 1up4H1 GLU 171 HG2 -0.11 -0.01 0.03 -0.04 2.34 2.20 1up4H1 GLU 171 HG3 -0.08 -0.02 0.03 -0.04 2.34 2.23 1up4H1 ILE 172 H -0.25 0.51 -0.09 -0.55 8.25 7.87 1up4H1 ILE 172 HA 0.00 0.01 0.36 -0.75 4.18 3.80 1up4H1 ILE 172 HB -0.02 0.13 0.12 -0.04 1.89 2.08 1up4H1 ILE 172 HG12 -0.67 0.20 0.03 -0.04 1.49 1.00 1up4H1 ILE 172 HG13 0.04 -0.11 -0.10 -0.04 1.21 1.00 1up4H1 ILE 172 HG23 0.10 -0.02 -0.19 -0.04 0.93 0.77 1up4H1 ILE 172 HD13 -0.07 -0.02 -0.09 -0.04 0.88 0.66 1up4H1 ALA 173 H -0.00 0.59 -0.11 -0.55 8.40 8.33 1up4H1 ALA 173 HA 0.08 -0.06 0.23 -0.75 4.34 3.84 1up4H1 ALA 173 HB3 0.02 0.06 -0.08 -0.04 1.41 1.37 1up4H1 GLU 174 H -0.01 0.45 -0.26 -0.55 8.60 8.23 1up4H1 GLU 174 HA 0.00 0.04 0.52 -0.75 4.29 4.09 1up4H1 GLU 174 HB2 -0.02 -0.07 0.12 -0.04 2.09 2.07 1up4H1 GLU 174 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.91 1up4H1 GLU 174 HG2 -0.04 0.27 0.18 -0.04 2.34 2.70 1up4H1 GLU 174 HG3 -0.04 -0.06 0.08 -0.04 2.34 2.28 1up4H1 PHE 176 HA -0.01 -0.11 0.26 -0.75 4.62 4.00 1up4H1 PHE 176 HB2 -0.01 0.13 0.00 -0.04 3.15 3.22 1up4H1 PHE 176 HB3 -0.00 -0.10 0.03 -0.04 3.06 2.94 1up4H1 PHE 176 HD2 -0.02 0.14 0.03 -0.04 7.28 7.38 1up4H1 PHE 176 HE2 -0.03 -0.04 -0.05 -0.04 7.38 7.21 1up4H1 PHE 176 HZ -0.03 -0.08 -0.10 -0.04 7.32 7.07 1up4H1 SER 177 H 0.03 0.34 -1.18 -0.55 8.46 7.10 1up4H1 SER 177 HA 0.03 -0.01 0.27 -0.75 4.49 4.02 1up4H1 SER 177 HB2 0.03 0.04 -0.10 -0.04 3.95 3.88 1up4H1 SER 177 HB3 0.02 -0.11 0.14 -0.04 3.93 3.95 1up4H1 ALA 178 H 0.06 0.69 0.04 -0.55 8.40 8.65 1up4H1 ALA 178 HA 0.04 0.09 0.81 -0.75 4.34 4.52 1up4H1 ALA 178 HB3 0.06 0.00 -0.12 -0.04 1.41 1.31 1up4H1 ARG 179 H 0.02 0.08 0.11 -0.55 8.46 8.12 1up4H1 ARG 179 HA 0.02 0.18 0.58 -0.75 4.34 4.36 1up4H1 ARG 179 HB2 0.01 -0.09 0.04 -0.04 1.90 1.81 1up4H1 ARG 179 HB3 0.00 -0.04 0.13 -0.04 1.80 1.85 1up4H1 ARG 179 HG2 0.01 0.06 0.00 -0.04 1.67 1.70 1up4H1 ARG 179 HG3 0.01 0.01 0.06 -0.04 1.67 1.71 1up4H1 LEU 180 H 0.01 0.16 0.13 -0.55 8.37 8.13 1up4H1 LEU 180 HA 0.02 0.14 0.30 -0.75 4.35 4.05 1up4H1 LEU 180 HB2 0.01 -0.04 0.15 -0.04 1.64 1.72 1up4H1 LEU 180 HB3 -0.00 0.06 -0.07 -0.04 1.64 1.59 1up4H1 LEU 180 HG 0.04 -0.01 -0.02 -0.04 1.64 1.60 1up4H1 LEU 180 HD13 0.02 0.02 -0.07 -0.04 0.93 0.86 1up4H1 LEU 180 HD23 0.10 0.01 -0.01 -0.04 0.89 0.94 1up4H1 GLU 181 H -0.01 0.04 -0.15 -0.55 8.60 7.93 1up4H1 GLU 181 HA -0.01 0.21 0.47 -0.75 4.29 4.20 1up4H1 GLU 181 HB2 -0.02 0.05 0.12 -0.04 2.09 2.19 1up4H1 GLU 181 HB3 -0.06 0.00 0.07 -0.04 1.99 1.96 1up4H1 GLU 181 HG2 -0.02 -0.12 -0.01 -0.04 2.34 2.15 1up4H1 GLU 181 HG3 -0.01 0.04 -0.16 -0.04 2.34 2.16 1up4H1 ASP 182 H 0.02 0.18 -0.55 -0.55 8.40 7.50 1up4H1 ASP 182 HA 0.03 0.06 0.54 -0.75 4.63 4.51 1up4H1 ASP 182 HB2 0.03 0.34 0.00 -0.04 2.71 3.04 1up4H1 ASP 182 HB3 0.02 -0.12 0.09 -0.04 2.70 2.66 1up4H1 VAL 183 H 0.04 0.39 -0.45 -0.55 8.24 7.67 1up4H1 VAL 183 HA 0.08 0.25 0.91 -0.75 4.13 4.61 1up4H1 VAL 183 HB 0.04 0.15 0.17 -0.04 2.12 2.43 1up4H1 VAL 183 HG13 0.08 -0.04 -0.19 -0.04 0.97 0.78 1up4H1 VAL 183 HG23 0.04 0.03 -0.12 -0.04 0.95 0.85 1up4H1 PHE 184 H 0.24 0.65 0.29 -0.55 8.34 8.98 1up4H1 PHE 184 HA 0.05 0.14 0.89 -0.75 4.62 4.95 1up4H1 PHE 184 HB2 0.01 0.06 -0.19 -0.04 3.15 2.99 1up4H1 PHE 184 HB3 0.06 -0.09 0.02 -0.04 3.06 3.01 1up4H1 PHE 184 HD2 -0.01 -0.03 -0.18 -0.04 7.28 7.02 1up4H1 PHE 184 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.23 1up4H1 PHE 184 HZ -0.00 0.03 -0.05 -0.04 7.32 7.26 1up4H1 LEU 185 H -0.52 0.20 0.13 -0.55 8.37 7.62 1up4H1 LEU 185 HA 0.10 0.22 0.96 -0.75 4.35 4.88 1up4H1 LEU 185 HB2 -0.11 -0.02 0.03 -0.04 1.64 1.49 1up4H1 LEU 185 HB3 0.06 -0.01 -0.22 -0.04 1.64 1.43 1up4H1 LEU 185 HG 0.06 -0.00 -0.08 -0.04 1.64 1.58 1up4H1 LEU 185 HD13 0.14 0.00 -0.19 -0.04 0.93 0.84 1up4H1 LEU 185 HD23 0.04 -0.00 -0.12 -0.04 0.89 0.77 1up4H1 LYS 186 H 0.14 0.44 0.29 -0.55 8.42 8.74 1up4H1 LYS 186 HA 0.12 0.27 0.93 -0.75 4.32 4.89 1up4H1 LYS 186 HB2 0.23 0.07 0.15 -0.04 1.87 2.28 1up4H1 LYS 186 HB3 0.16 -0.26 0.30 -0.04 1.79 1.96 1up4H1 LYS 186 HG2 0.31 -0.06 -0.23 -0.04 1.46 1.45 1up4H1 LYS 186 HG3 0.19 0.12 0.07 -0.04 1.46 1.80 1up4H1 LYS 186 HD2 0.16 0.06 0.04 -0.04 1.69 1.90 1up4H1 LYS 186 HD3 0.19 -0.13 -0.00 -0.04 1.68 1.70 1up4H1 LYS 186 HE2 0.21 -0.13 -0.08 -0.04 2.99 2.95 1up4H1 LYS 186 HE3 0.06 0.07 -0.14 -0.04 2.99 2.94 1up4H1 TYR 187 H 0.21 0.40 0.09 -0.55 8.29 8.44 1up4H1 TYR 187 HA -0.09 0.28 1.04 -0.75 4.56 5.04 1up4H1 TYR 187 HB2 -0.09 -0.07 -0.25 -0.04 3.06 2.62 1up4H1 TYR 187 HB3 -0.04 0.03 0.03 -0.04 2.98 2.95 1up4H1 TYR 187 HD2 -0.09 0.09 -0.31 -0.04 7.15 6.80 1up4H1 TYR 187 HE2 -0.10 -0.02 -0.26 -0.04 6.85 6.43 1up4H1 TYR 188 H -0.55 0.55 0.42 -0.55 8.29 8.16 1up4H1 TYR 188 HA 0.13 0.41 0.60 -0.75 4.56 4.94 1up4H1 TYR 188 HB2 0.06 -0.06 0.08 -0.04 3.06 3.10 1up4H1 TYR 188 HB3 0.07 0.18 -0.07 -0.04 2.98 3.12 1up4H1 TYR 188 HD2 0.05 0.02 -0.37 -0.04 7.15 6.81 1up4H1 TYR 188 HE2 -0.05 0.00 -0.09 -0.04 6.85 6.68 1up4H1 GLY 189 H 0.25 0.29 0.26 -0.55 8.43 8.68 1up4H1 GLY 189 HA2 0.27 0.01 0.38 -0.51 4.01 4.17 1up4H1 GLY 189 HA3 0.12 0.18 0.93 -0.51 4.01 4.73 1up4H1 LEU 190 H 0.10 0.52 0.14 -0.55 8.37 8.58 1up4H1 LEU 190 HA 0.10 0.16 0.73 -0.75 4.35 4.59 1up4H1 LEU 190 HB2 0.10 0.05 0.05 -0.04 1.64 1.80 1up4H1 LEU 190 HB3 0.10 0.06 -0.09 -0.04 1.64 1.66 1up4H1 LEU 190 HG 0.08 -0.02 0.00 -0.04 1.64 1.66 1up4H1 LEU 190 HD13 0.10 0.01 -0.07 -0.04 0.93 0.93 1up4H1 LEU 190 HD23 0.07 0.02 -0.08 -0.04 0.89 0.86 1up4H1 ASN 191 H 0.07 0.15 0.00 -0.55 8.53 8.21 1up4H1 ASN 191 HA -0.09 0.03 0.42 -0.75 4.76 4.36 1up4H1 ASN 191 HB2 0.03 0.07 0.07 -0.04 2.88 3.01 1up4H1 ASN 191 HB3 0.07 -0.02 0.09 -0.04 2.79 2.88 1up4H1 ASN 191 HD21 -0.27 -0.01 -0.06 -0.04 7.03 6.64 1up4H1 ASN 191 HD22 -0.13 0.06 -0.09 -0.04 7.74 7.54 1up4H1 HIS 192 H -0.29 0.08 0.12 -0.55 8.41 7.78 1up4H1 HIS 192 HA -0.19 -0.06 0.30 -0.75 4.63 3.93 1up4H1 HIS 192 HB2 0.08 0.27 0.09 -0.04 3.26 3.66 1up4H1 HIS 192 HB3 -0.11 -0.03 0.15 -0.04 3.20 3.18 1up4H1 HIS 192 HD2 -0.64 0.00 0.03 -0.04 6.97 6.31 1up4H1 HIS 192 HE1 0.05 0.00 0.01 -0.04 7.75 7.76 1up4H1 LEU 193 H -0.05 0.38 -0.32 -0.55 8.37 7.83 1up4H1 LEU 193 HA -0.15 0.10 0.55 -0.75 4.35 4.10 1up4H1 LEU 193 HB2 0.09 0.09 -0.57 -0.04 1.64 1.21 1up4H1 LEU 193 HB3 0.04 -0.22 0.09 -0.04 1.64 1.51 1up4H1 LEU 193 HG 0.01 0.04 -0.07 -0.04 1.64 1.58 1up4H1 LEU 193 HD13 0.09 -0.00 -0.09 -0.04 0.93 0.89 1up4H1 LEU 193 HD23 -0.38 0.02 0.01 -0.04 0.89 0.50 1up4H1 SER 194 H -0.34 0.04 0.09 -0.55 8.46 7.70 1up4H1 SER 194 HA -0.24 0.25 0.91 -0.75 4.49 4.66 1up4H1 SER 194 HB2 -0.81 0.11 -0.11 -0.04 3.95 3.10 1up4H1 SER 194 HB3 -0.14 0.06 -0.22 -0.04 3.93 3.59 1up4H1 PHE 195 H -0.50 0.68 0.42 -0.55 8.34 8.38 1up4H1 PHE 195 HA -0.32 0.23 1.01 -0.75 4.62 4.79 1up4H1 PHE 195 HB2 -0.76 -0.01 0.10 -0.04 3.15 2.44 1up4H1 PHE 195 HB3 -0.29 0.04 0.02 -0.04 3.06 2.79 1up4H1 PHE 195 HD2 -0.11 0.09 -0.02 -0.04 7.28 7.19 1up4H1 PHE 195 HE2 0.07 0.05 -0.06 -0.04 7.38 7.40 1up4H1 PHE 195 HZ -0.28 0.03 -0.05 -0.04 7.32 6.98 1up4H1 ILE 196 H -0.19 0.82 0.37 -0.55 8.25 8.69 1up4H1 ILE 196 HA -0.20 0.29 1.07 -0.75 4.18 4.58 1up4H1 ILE 196 HB -0.34 -0.02 0.12 -0.04 1.89 1.61 1up4H1 ILE 196 HG12 -0.01 0.03 -0.05 -0.04 1.49 1.42 1up4H1 ILE 196 HG13 -0.44 -0.08 -0.36 -0.04 1.21 0.29 1up4H1 ILE 196 HG23 -0.16 0.01 -0.18 -0.04 0.93 0.56 1up4H1 ILE 196 HD13 -0.81 -0.00 -0.15 -0.04 0.88 -0.12 1up4H1 GLU 197 H -0.01 0.61 0.37 -0.55 8.60 9.02 1up4H1 GLU 197 HA 0.06 0.20 0.90 -0.75 4.29 4.70 1up4H1 GLU 197 HB2 0.16 -0.04 0.04 -0.04 2.09 2.20 1up4H1 GLU 197 HB3 0.14 0.01 0.05 -0.04 1.99 2.15 1up4H1 GLU 197 HG2 0.10 0.01 0.09 -0.04 2.34 2.50 1up4H1 GLU 197 HG3 0.11 0.03 0.11 -0.04 2.34 2.55 1up4H1 LYS 198 H 0.03 0.22 0.32 -0.55 8.42 8.44 1up4H1 LYS 198 HA -0.09 0.12 0.86 -0.75 4.32 4.46 1up4H1 LYS 198 HB2 0.16 -0.02 0.02 -0.04 1.87 1.99 1up4H1 LYS 198 HB3 0.24 0.02 -0.05 -0.04 1.79 1.96 1up4H1 LYS 198 HG2 0.24 0.04 -0.02 -0.04 1.46 1.68 1up4H1 LYS 198 HG3 -0.17 -0.05 0.05 -0.04 1.46 1.26 1up4H1 LYS 198 HD2 0.01 0.12 0.16 -0.04 1.69 1.94 1up4H1 LYS 198 HD3 0.08 -0.02 -0.20 -0.04 1.68 1.50 1up4H1 LYS 198 HE2 0.07 0.03 0.02 -0.04 2.99 3.06 1up4H1 LYS 198 HE3 0.11 -0.01 0.01 -0.04 2.99 3.06 1up4H1 VAL 199 H -0.29 0.12 0.18 -0.55 8.24 7.69 1up4H1 VAL 199 HA 0.01 0.25 0.97 -0.75 4.13 4.61 1up4H1 VAL 199 HB -0.15 -0.12 -0.09 -0.04 2.12 1.72 1up4H1 VAL 199 HG13 0.02 0.03 -0.19 -0.04 0.97 0.79 1up4H1 VAL 199 HG23 -0.04 0.01 -0.23 -0.04 0.95 0.65 1up4H1 PHE 200 H 0.23 0.71 0.29 -0.55 8.34 9.02 1up4H1 PHE 200 HA -0.04 0.31 1.06 -0.75 4.62 5.21 1up4H1 PHE 200 HB2 0.17 0.05 0.10 -0.04 3.15 3.43 1up4H1 PHE 200 HB3 0.03 -0.06 -0.18 -0.04 3.06 2.81 1up4H1 PHE 200 HD2 0.10 0.14 -0.39 -0.04 7.28 7.09 1up4H1 PHE 200 HE2 0.06 -0.01 -0.10 -0.04 7.38 7.30 1up4H1 PHE 200 HZ 0.05 0.00 -0.05 -0.04 7.32 7.28 1up4H1 VAL 201 H -0.04 0.59 0.20 -0.55 8.24 8.44 1up4H1 VAL 201 HA 0.00 0.37 0.92 -0.75 4.13 4.67 1up4H1 VAL 201 HB -0.41 -0.04 0.05 -0.04 2.12 1.67 1up4H1 VAL 201 HG13 -0.06 0.02 -0.18 -0.04 0.97 0.71 1up4H1 VAL 201 HG23 -0.27 -0.00 -0.26 -0.04 0.95 0.38 1up4H1 LYS 202 H 0.02 0.74 0.24 -0.55 8.42 8.87 1up4H1 LYS 202 HA 0.01 0.05 0.35 -0.75 4.32 3.97 1up4H1 LYS 202 HB2 0.00 0.08 0.05 -0.04 1.87 1.97 1up4H1 LYS 202 HB3 0.00 -0.01 0.21 -0.04 1.79 1.96 1up4H1 LYS 202 HG2 0.01 -0.03 0.11 -0.04 1.46 1.51 1up4H1 LYS 202 HG3 0.01 0.03 -0.10 -0.04 1.46 1.36 1up4H1 LYS 202 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 1up4H1 LYS 202 HD3 0.01 -0.04 0.05 -0.04 1.68 1.65 1up4H1 LYS 202 HE2 0.03 -0.12 0.05 -0.04 2.99 2.91 1up4H1 LYS 202 HE3 0.04 0.09 -0.06 -0.04 2.99 3.02 1up4H1 GLY 203 H 0.05 0.11 -0.43 -0.55 8.43 7.62 1up4H1 GLY 203 HA2 -0.02 -0.01 0.23 -0.51 4.01 3.69 1up4H1 GLY 203 HA3 -0.00 0.14 0.47 -0.51 4.01 4.11 1up4H1 GLU 204 H 0.04 0.56 -0.49 -0.55 8.60 8.16 1up4H1 GLU 204 HA 0.08 0.03 0.52 -0.75 4.29 4.16 1up4H1 GLU 204 HB2 0.00 0.11 0.09 -0.04 2.09 2.24 1up4H1 GLU 204 HB3 -0.06 -0.03 0.03 -0.04 1.99 1.89 1up4H1 GLU 204 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 1up4H1 GLU 204 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 1up4H1 ASP 205 H 0.06 0.16 0.20 -0.55 8.40 8.26 1up4H1 ASP 205 HA -0.56 0.17 0.80 -0.75 4.63 4.28 1up4H1 ASP 205 HB2 0.02 0.07 0.17 -0.04 2.71 2.93 1up4H1 ASP 205 HB3 -0.05 -0.00 0.26 -0.04 2.70 2.87 1up4H1 VAL 206 H -0.31 0.70 0.37 -0.55 8.24 8.45 1up4H1 VAL 206 HA -0.09 0.18 0.89 -0.75 4.13 4.35 1up4H1 VAL 206 HB -0.21 -0.05 0.11 -0.04 2.12 1.93 1up4H1 VAL 206 HG13 -0.38 0.04 -0.17 -0.04 0.97 0.41 1up4H1 VAL 206 HG23 -0.46 0.03 -0.21 -0.04 0.95 0.27 1up4H1 THR 207 H -0.23 0.17 0.03 -0.55 8.28 7.70 1up4H1 THR 207 HA -0.21 0.07 0.39 -0.75 4.39 3.89 1up4H1 THR 207 HB -0.03 0.03 0.09 -0.04 4.32 4.37 1up4H1 THR 207 HG23 -0.18 0.07 -0.01 -0.04 1.22 1.06 1up4H1 GLU 208 H 0.01 0.14 -0.14 -0.55 8.60 8.07 1up4H1 GLU 208 HA 0.23 0.09 0.39 -0.75 4.29 4.25 1up4H1 GLU 208 HB2 0.05 -0.00 0.09 -0.04 2.09 2.19 1up4H1 GLU 208 HB3 0.06 0.05 -0.04 -0.04 1.99 2.02 1up4H1 GLU 208 HG2 0.05 0.03 0.00 -0.04 2.34 2.38 1up4H1 GLU 208 HG3 0.08 0.01 0.00 -0.04 2.34 2.39 1up4H1 LYS 209 H 0.05 0.11 -0.27 -0.55 8.42 7.76 1up4H1 LYS 209 HA 0.08 0.03 0.38 -0.75 4.32 4.06 1up4H1 VAL 210 H 0.02 0.48 -0.20 -0.55 8.24 8.00 1up4H1 VAL 210 HA 0.05 0.08 0.45 -0.75 4.13 3.96 1up4H1 VAL 210 HB -0.15 0.06 0.10 -0.04 2.12 2.09 1up4H1 VAL 210 HG13 -0.07 -0.01 -0.17 -0.04 0.97 0.67 1up4H1 VAL 210 HG23 0.12 0.01 -0.08 -0.04 0.95 0.97 1up4H1 PHE 211 H 0.01 0.47 -0.13 -0.55 8.34 8.14 1up4H1 PHE 211 HA -0.15 0.03 0.37 -0.75 4.62 4.11 1up4H1 PHE 211 HB2 -0.01 0.11 0.16 -0.04 3.15 3.37 1up4H1 PHE 211 HB3 -0.02 -0.03 -0.08 -0.04 3.06 2.89 1up4H1 PHE 211 HD2 -0.13 -0.04 -0.11 -0.04 7.28 6.96 1up4H1 PHE 211 HE2 0.02 0.03 -0.24 -0.04 7.38 7.14 1up4H1 PHE 211 HZ -0.00 0.06 -0.49 -0.04 7.32 6.85 1up4H1 GLU 212 H 0.13 0.51 -0.10 -0.55 8.60 8.59 1up4H1 GLU 212 HA 0.07 0.01 0.36 -0.75 4.29 3.98 1up4H1 GLU 212 HB2 0.06 0.08 0.10 -0.04 2.09 2.28 1up4H1 GLU 212 HB3 0.04 -0.03 0.01 -0.04 1.99 1.97 1up4H1 ASN 213 H 0.03 0.38 -0.37 -0.55 8.53 8.01 1up4H1 ASN 213 HA -0.00 0.06 0.60 -0.75 4.76 4.66 1up4H1 ASN 213 HB2 -0.03 0.09 0.10 -0.04 2.88 3.00 1up4H1 ASN 213 HB3 -0.06 -0.03 0.06 -0.04 2.79 2.73 1up4H1 ASN 213 HD21 -0.04 -0.12 -0.02 -0.04 7.03 6.81 1up4H1 ASN 213 HD22 -0.03 0.07 -0.06 -0.04 7.74 7.68 1up4H1 LEU 214 H -0.01 0.37 -0.27 -0.55 8.37 7.91 1up4H1 LEU 214 HA -0.02 0.06 0.50 -0.75 4.35 4.13 1up4H1 LEU 214 HB2 -0.12 0.18 0.19 -0.04 1.64 1.85 1up4H1 LEU 214 HB3 -0.26 -0.02 -0.01 -0.04 1.64 1.31 1up4H1 LEU 214 HG -0.03 0.00 0.11 -0.04 1.64 1.69 1up4H1 LEU 214 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.84 1up4H1 LEU 214 HD23 -0.41 -0.03 -0.01 -0.04 0.89 0.40 1up4H1 LYS 215 H 0.03 0.26 -0.53 -0.55 8.42 7.62 1up4H1 LYS 215 HA 0.09 0.17 0.71 -0.75 4.32 4.54 1up4H1 LEU 216 H 0.02 0.40 -0.54 -0.55 8.37 7.71 1up4H1 LEU 216 HA 0.02 0.19 0.77 -0.75 4.35 4.57 1up4H1 LEU 216 HB2 0.00 0.12 0.05 -0.04 1.64 1.78 1up4H1 LEU 216 HB3 0.00 -0.04 0.06 -0.04 1.64 1.62 1up4H1 LEU 216 HG 0.01 -0.01 -0.04 -0.04 1.64 1.56 1up4H1 LEU 216 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1up4H1 LEU 216 HD23 0.03 0.10 -0.23 -0.04 0.89 0.75 1up4H1 ASP 223 HA -0.04 0.01 0.18 -0.75 4.63 4.03 1up4H1 GLU 224 H -0.08 0.18 0.11 -0.55 8.60 8.27 1up4H1 GLU 224 HA -0.15 0.18 0.86 -0.75 4.29 4.43 1up4H1 GLU 224 HB2 -0.10 -0.02 0.03 -0.04 2.09 1.97 1up4H1 GLU 224 HB3 -0.12 -0.02 0.13 -0.04 1.99 1.94 1up4H1 GLU 224 HG2 -0.06 0.04 -0.21 -0.04 2.34 2.07 1up4H1 GLU 224 HG3 -0.06 0.01 -0.01 -0.04 2.34 2.25 1up4H1 ASP 225 H -0.12 0.16 -0.01 -0.55 8.40 7.88 1up4H1 ASP 225 HA -0.38 0.17 0.55 -0.75 4.63 4.22 1up4H1 ASP 225 HB2 0.01 0.08 0.05 -0.04 2.71 2.81 1up4H1 ASP 225 HB3 -0.06 -0.01 0.16 -0.04 2.70 2.74 1up4H1 PHE 226 H -0.22 0.06 0.06 -0.55 8.34 7.69 1up4H1 PHE 226 HA -0.40 0.08 0.24 -0.75 4.62 3.78 1up4H1 PHE 226 HB2 -0.64 -0.00 0.06 -0.04 3.15 2.52 1up4H1 PHE 226 HB3 -1.02 -0.00 0.02 -0.04 3.06 2.01 1up4H1 PHE 226 HD2 -0.71 0.01 0.02 -0.04 7.28 6.56 1up4H1 PHE 226 HE2 -0.30 0.01 -0.08 -0.04 7.38 6.97 1up4H1 PHE 226 HZ -0.21 -0.06 -0.35 -0.04 7.32 6.66 1up4H1 PRO 227 HA -0.08 0.19 0.52 -0.51 4.44 4.57 1up4H1 PRO 227 HB2 -0.36 -0.16 0.07 -0.04 2.28 1.80 1up4H1 PRO 227 HB3 -0.08 0.14 0.14 -0.04 2.02 2.18 1up4H1 PRO 227 HG2 -1.37 -0.18 0.03 -0.04 2.03 0.46 1up4H1 PRO 227 HG3 -0.35 0.11 0.07 -0.04 2.03 1.81 1up4H1 PRO 227 HD2 -0.36 0.05 0.19 -0.04 3.68 3.52 1up4H1 PRO 227 HD3 -0.23 0.27 0.14 -0.04 3.65 3.79 1up4H1 THR 228 H 0.01 0.19 0.16 -0.55 8.28 8.09 1up4H1 THR 228 HA 0.16 0.16 0.43 -0.75 4.39 4.38 1up4H1 THR 228 HB 0.11 -0.07 0.19 -0.04 4.32 4.51 1up4H1 THR 228 HG23 0.11 0.01 -0.09 -0.04 1.22 1.21 1up4H1 TRP 229 H 0.10 0.12 -0.08 -0.55 7.97 7.57 1up4H1 TRP 229 HA 0.02 0.08 0.34 -0.75 4.62 4.30 1up4H1 TRP 229 HB2 0.01 0.04 0.05 -0.04 3.23 3.29 1up4H1 TRP 229 HB3 0.03 0.02 0.08 -0.04 3.23 3.32 1up4H1 TRP 229 HD1 0.05 -0.00 0.03 -0.04 7.22 7.25 1up4H1 TRP 229 HE1 0.06 0.05 0.01 -0.04 10.20 10.27 1up4H1 TRP 229 HE3 -0.02 -0.06 -0.43 -0.04 7.59 7.04 1up4H1 TRP 229 HZ2 0.10 0.05 -0.01 -0.04 7.44 7.54 1up4H1 TRP 229 HZ3 0.02 0.01 -0.06 -0.04 7.13 7.06 1up4H1 TRP 229 HH2 0.16 0.05 -0.02 -0.04 7.19 7.34 1up4H1 PHE 230 H -0.79 0.22 -0.52 -0.55 8.34 6.70 1up4H1 PHE 230 HA -0.60 0.02 0.37 -0.75 4.62 3.66 1up4H1 PHE 230 HB2 -1.11 -0.02 0.07 -0.04 3.15 2.04 1up4H1 PHE 230 HB3 -0.79 0.27 0.04 -0.04 3.06 2.53 1up4H1 PHE 230 HD2 -0.80 0.04 -0.13 -0.04 7.28 6.35 1up4H1 PHE 230 HE2 -0.34 0.04 -0.04 -0.04 7.38 7.00 1up4H1 PHE 230 HZ -0.40 -0.02 -0.06 -0.04 7.32 6.80 1up4H1 TYR 231 H -0.10 0.40 -0.16 -0.55 8.29 7.87 1up4H1 TYR 231 HA -0.17 0.02 0.45 -0.75 4.56 4.10 1up4H1 TYR 231 HB2 -0.01 0.12 0.07 -0.04 3.06 3.21 1up4H1 TYR 231 HB3 -0.12 -0.03 -0.02 -0.04 2.98 2.77 1up4H1 TYR 231 HD2 0.16 0.06 -0.01 -0.04 7.15 7.32 1up4H1 TYR 231 HE2 0.10 0.01 -0.01 -0.04 6.85 6.92 1up4H1 ASP 232 H 0.02 0.34 -0.15 -0.55 8.40 8.06 1up4H1 ASP 232 HA -0.14 0.04 0.50 -0.75 4.63 4.28 1up4H1 ASP 232 HB2 0.10 0.02 0.14 -0.04 2.71 2.93 1up4H1 ASP 232 HB3 0.03 -0.02 -0.04 -0.04 2.70 2.63 1up4H1 SER 233 H -0.05 0.43 -0.24 -0.55 8.46 8.05 1up4H1 SER 233 HA -0.05 0.07 0.48 -0.75 4.49 4.23 1up4H1 SER 233 HB2 0.03 0.04 0.18 -0.04 3.95 4.15 1up4H1 SER 233 HB3 -0.01 -0.05 -0.05 -0.04 3.93 3.78 1up4H1 VAL 234 H -0.52 0.64 0.17 -0.55 8.24 7.98 1up4H1 VAL 234 HA -0.44 0.04 0.49 -0.75 4.13 3.47 1up4H1 VAL 234 HB -1.06 0.06 0.12 -0.04 2.12 1.19 1up4H1 VAL 234 HG13 -1.02 -0.03 -0.03 -0.04 0.97 -0.15 1up4H1 VAL 234 HG23 -1.07 0.01 0.05 -0.04 0.95 -0.11 1up4H1 ARG 235 H -0.29 0.30 -0.18 -0.55 8.46 7.73 1up4H1 ARG 235 HA -0.39 0.16 0.30 -0.75 4.34 3.66 1up4H1 ARG 235 HB2 -0.09 0.14 -0.07 -0.04 1.90 1.83 1up4H1 ARG 235 HB3 -0.04 -0.09 0.25 -0.04 1.80 1.88 1up4H1 ARG 235 HG2 -0.26 0.03 -0.00 -0.04 1.67 1.40 1up4H1 ARG 235 HG3 -0.15 0.16 -0.28 -0.04 1.67 1.35 1up4H1 ARG 235 HD2 -0.06 -0.01 -0.01 -0.04 3.22 3.10 1up4H1 ARG 235 HD3 -0.04 -0.07 0.03 -0.04 3.22 3.10 1up4H1 LEU 236 H 0.02 0.14 -0.17 -0.55 8.37 7.81 1up4H1 LEU 236 HA 0.21 0.25 0.68 -0.75 4.35 4.74 1up4H1 LEU 236 HB2 0.12 -0.09 -0.11 -0.04 1.64 1.52 1up4H1 LEU 236 HB3 0.17 -0.01 -0.04 -0.04 1.64 1.73 1up4H1 LEU 236 HG -0.02 0.24 -0.41 -0.04 1.64 1.40 1up4H1 LEU 236 HD13 -0.01 -0.07 -0.07 -0.04 0.93 0.75 1up4H1 LEU 236 HD23 0.05 0.01 0.04 -0.04 0.89 0.95 1up4H1 ILE 237 H 0.04 0.68 0.26 -0.55 8.25 8.68 1up4H1 ILE 237 HA 0.21 0.14 0.86 -0.75 4.18 4.64 1up4H1 ILE 237 HB -0.24 -0.06 0.12 -0.04 1.89 1.67 1up4H1 ILE 237 HG12 -0.21 0.06 -0.07 -0.04 1.49 1.23 1up4H1 ILE 237 HG13 -0.21 -0.00 -0.17 -0.04 1.21 0.79 1up4H1 ILE 237 HG23 -0.11 0.01 -0.15 -0.04 0.93 0.63 1up4H1 ILE 237 HD13 -0.46 0.00 -0.16 -0.04 0.88 0.22 1up4H1 VAL 238 H 0.12 0.25 0.11 -0.55 8.24 8.17 1up4H1 VAL 238 HA -0.23 0.15 0.71 -0.75 4.13 4.00 1up4H1 VAL 238 HB -0.07 0.03 0.00 -0.04 2.12 2.04 1up4H1 VAL 238 HG13 -0.22 -0.01 -0.21 -0.04 0.97 0.48 1up4H1 VAL 238 HG23 0.16 0.00 -0.19 -0.04 0.95 0.88 1up4H1 ASN 239 H -0.40 0.50 0.25 -0.55 8.53 8.34 1up4H1 ASN 239 HA -0.04 0.13 0.48 -0.75 4.76 4.57 1up4H1 ASN 239 HB2 -0.25 0.08 0.14 -0.04 2.88 2.81 1up4H1 ASN 239 HB3 -0.19 -0.03 0.06 -0.04 2.79 2.59 1up4H1 ASN 239 HD21 -0.08 -0.04 0.02 -0.04 7.03 6.89 1up4H1 ASN 239 HD22 -0.09 0.02 -0.00 -0.04 7.74 7.62 1up4H1 PRO 240 HA 0.17 0.15 0.29 -0.51 4.44 4.54 1up4H1 PRO 240 HB2 0.26 -0.01 -0.00 -0.04 2.28 2.49 1up4H1 PRO 240 HB3 0.11 0.11 0.12 -0.04 2.02 2.31 1up4H1 PRO 240 HG2 0.17 0.03 0.08 -0.04 2.03 2.26 1up4H1 PRO 240 HG3 0.14 0.14 0.11 -0.04 2.03 2.37 1up4H1 PRO 240 HD2 0.12 -0.01 0.17 -0.04 3.68 3.92 1up4H1 PRO 240 HD3 0.09 0.19 0.24 -0.04 3.65 4.13 1up4H1 TYR 241 H 0.41 0.03 -0.39 -0.55 8.29 7.79 1up4H1 TYR 241 HA 0.10 0.11 0.49 -0.75 4.56 4.50 1up4H1 TYR 241 HB2 0.17 -0.01 0.02 -0.04 3.06 3.20 1up4H1 TYR 241 HB3 0.29 0.08 0.07 -0.04 2.98 3.37 1up4H1 TYR 241 HD2 0.09 -0.03 -0.05 -0.04 7.15 7.11 1up4H1 TYR 241 HE2 -0.10 -0.01 -0.03 -0.04 6.85 6.66 1up4H1 LEU 242 H 0.13 0.53 -0.25 -0.55 8.37 8.23 1up4H1 LEU 242 HA 0.25 0.05 0.46 -0.75 4.35 4.35 1up4H1 LEU 242 HB2 -0.04 0.27 0.06 -0.04 1.64 1.90 1up4H1 LEU 242 HB3 0.09 0.01 -0.10 -0.04 1.64 1.59 1up4H1 LEU 242 HG -0.21 0.01 -0.03 -0.04 1.64 1.37 1up4H1 LEU 242 HD13 -0.77 0.00 0.03 -0.04 0.93 0.14 1up4H1 LEU 242 HD23 -0.61 -0.01 -0.03 -0.04 0.89 0.19 1up4H1 ARG 243 H 0.04 0.42 -0.50 -0.55 8.46 7.86 1up4H1 ARG 243 HA -0.11 0.00 0.41 -0.75 4.34 3.89 1up4H1 ARG 243 HB2 -0.36 0.21 0.17 -0.04 1.90 1.89 1up4H1 ARG 243 HB3 -0.43 0.02 -0.05 -0.04 1.80 1.30 1up4H1 ARG 243 HG2 -0.63 0.03 -0.00 -0.04 1.67 1.03 1up4H1 ARG 243 HG3 -0.77 -0.12 0.02 -0.04 1.67 0.76 1up4H1 ARG 243 HD2 -0.35 0.44 0.19 -0.04 3.22 3.46 1up4H1 ARG 243 HD3 -0.32 -0.16 0.12 -0.04 3.22 2.83 1up4H1 TYR 244 H -0.08 0.40 -0.26 -0.55 8.29 7.80 1up4H1 TYR 244 HA -0.05 0.12 0.34 -0.75 4.56 4.21 1up4H1 TYR 244 HB2 -0.10 0.08 0.09 -0.04 3.06 3.09 1up4H1 TYR 244 HB3 -0.18 -0.02 0.02 -0.04 2.98 2.75 1up4H1 TYR 244 HD2 -0.10 0.11 0.07 -0.04 7.15 7.19 1up4H1 TYR 244 HE2 -0.46 -0.04 -0.02 -0.04 6.85 6.29 1up4H1 TYR 245 H 0.34 0.12 -0.38 -0.55 8.29 7.81 1up4H1 TYR 245 HA 0.19 0.11 0.63 -0.75 4.56 4.73 1up4H1 TYR 245 HB2 0.06 0.06 0.16 -0.04 3.06 3.31 1up4H1 TYR 245 HB3 0.35 -0.01 -0.02 -0.04 2.98 3.25 1up4H1 TYR 245 HD2 0.21 0.04 0.02 -0.04 7.15 7.38 1up4H1 TYR 245 HE2 0.17 -0.01 -0.03 -0.04 6.85 6.95 1up4H1 LEU 246 H 0.26 0.51 0.04 -0.55 8.37 8.63 1up4H1 LEU 246 HA 0.31 0.10 0.31 -0.75 4.35 4.31 1up4H1 LEU 246 HB2 0.34 0.12 0.08 -0.04 1.64 2.14 1up4H1 LEU 246 HB3 0.35 -0.04 0.08 -0.04 1.64 1.99 1up4H1 LEU 246 HG 0.56 -0.05 -0.01 -0.04 1.64 2.10 1up4H1 LEU 246 HD13 0.56 -0.01 -0.11 -0.04 0.93 1.33 1up4H1 LEU 246 HD23 0.26 -0.02 -0.04 -0.04 0.89 1.05 1up4H1 GLU 248 HA 0.09 0.03 0.27 -0.75 4.29 3.93 1up4H1 GLU 248 HB2 0.08 0.16 0.04 -0.04 2.09 2.32 1up4H1 GLU 248 HB3 0.06 -0.13 0.06 -0.04 1.99 1.94 1up4H1 GLU 248 HG2 0.04 -0.02 -0.15 -0.04 2.34 2.16 1up4H1 GLU 248 HG3 0.05 -0.01 0.11 -0.04 2.34 2.44 1up4H1 LYS 249 H 0.06 0.15 0.18 -0.55 8.42 8.26 1up4H1 LYS 249 HA 0.09 0.06 0.41 -0.75 4.32 4.13 1up4H1 LYS 249 HB2 0.05 -0.03 0.18 -0.04 1.87 2.03 1up4H1 LYS 249 HB3 0.06 -0.02 0.01 -0.04 1.79 1.80 1up4H1 LYS 249 HG2 0.03 0.03 0.07 -0.04 1.46 1.55 1up4H1 LYS 249 HG3 0.05 0.03 0.11 -0.04 1.46 1.61 1up4H1 LYS 249 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 1up4H1 LYS 249 HD3 0.03 -0.01 0.03 -0.04 1.68 1.68 1up4H1 LYS 249 HE2 0.03 -0.02 0.03 -0.04 2.99 2.99 1up4H1 LYS 249 HE3 0.05 0.04 0.05 -0.04 2.99 3.09 1up4H1 LYS 250 H 0.03 0.13 -0.15 -0.55 8.42 7.88 1up4H1 LYS 250 HA 0.02 0.02 0.20 -0.75 4.32 3.81 1up4H1 LYS 250 HB2 -0.02 0.00 0.04 -0.04 1.87 1.85 1up4H1 LYS 250 HB3 -0.06 0.06 0.02 -0.04 1.79 1.77 1up4H1 PHE 252 HA 0.02 -0.16 0.31 -0.75 4.62 4.04 1up4H1 PHE 252 HB2 0.01 0.03 0.02 -0.04 3.15 3.18 1up4H1 PHE 252 HB3 0.01 0.09 0.07 -0.04 3.06 3.19 1up4H1 PHE 252 HD2 -0.00 -0.02 -0.25 -0.04 7.28 6.97 1up4H1 PHE 252 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 1up4H1 PHE 252 HZ -0.02 0.09 0.05 -0.04 7.32 7.41 1up4H1 LYS 253 H 0.11 0.64 -0.55 -0.55 8.42 8.06 1up4H1 LYS 253 HA -0.11 0.01 0.43 -0.75 4.32 3.90 1up4H1 LYS 254 H -0.01 0.38 0.22 -0.55 8.42 8.45 1up4H1 LYS 254 HA 0.13 0.06 0.44 -0.75 4.32 4.20 1up4H1 LYS 254 HB2 -0.00 0.19 0.12 -0.04 1.87 2.13 1up4H1 LYS 254 HB3 -0.00 -0.07 0.05 -0.04 1.79 1.72 1up4H1 LYS 254 HG2 -0.09 -0.03 -0.13 -0.04 1.46 1.16 1up4H1 LYS 254 HG3 -0.03 -0.01 -0.00 -0.04 1.46 1.38 1up4H1 LYS 254 HD2 -0.09 -0.00 -0.02 -0.04 1.69 1.53 1up4H1 LYS 254 HD3 -0.07 0.03 -0.05 -0.04 1.68 1.55 1up4H1 LYS 254 HE2 -0.10 -0.02 -0.04 -0.04 2.99 2.79 1up4H1 LYS 254 HE3 -0.09 -0.02 -0.08 -0.04 2.99 2.76 1up4H1 ILE 255 H -0.04 0.16 -0.07 -0.55 8.25 7.75 1up4H1 ILE 255 HA -0.01 -0.00 0.34 -0.75 4.18 3.75 1up4H1 ILE 255 HB -0.11 0.10 0.18 -0.04 1.89 2.02 1up4H1 ILE 255 HG12 -0.01 -0.06 0.10 -0.04 1.49 1.48 1up4H1 ILE 255 HG13 0.04 -0.06 0.04 -0.04 1.21 1.19 1up4H1 ILE 255 HG23 -0.08 -0.01 0.02 -0.04 0.93 0.82 1up4H1 ILE 255 HD13 0.09 0.02 0.03 -0.04 0.88 0.99 1up4H1 SER 256 H -0.34 0.53 -0.26 -0.55 8.46 7.85 1up4H1 SER 256 HA -0.20 0.06 0.32 -0.75 4.49 3.92 1up4H1 SER 256 HB2 -0.34 -0.08 0.13 -0.04 3.95 3.62 1up4H1 SER 256 HB3 -0.87 -0.01 0.10 -0.04 3.93 3.11 1up4H1 THR 257 H -0.12 0.37 -0.53 -0.55 8.28 7.45 1up4H1 THR 257 HA -0.17 0.14 0.93 -0.75 4.39 4.53 1up4H1 THR 257 HB -0.25 -0.12 0.19 -0.04 4.32 4.10 1up4H1 THR 257 HG23 -0.14 0.00 -0.07 -0.04 1.22 0.97 1up4H1 HIS 258 H -0.04 0.44 -0.10 -0.55 8.41 8.16 1up4H1 HIS 258 HA -0.05 0.05 0.78 -0.75 4.63 4.66 1up4H1 HIS 258 HB2 -0.06 0.09 0.02 -0.04 3.26 3.28 1up4H1 HIS 258 HB3 -0.04 -0.08 0.07 -0.04 3.20 3.10 1up4H1 HIS 258 HD2 -0.03 -0.08 0.04 -0.04 6.97 6.86 1up4H1 HIS 258 HE1 -0.05 -0.05 -0.01 -0.04 7.75 7.60 1up4H1 GLU 259 H 0.05 0.07 0.09 -0.55 8.60 8.27 1up4H1 GLU 259 HA -0.01 -0.01 0.47 -0.75 4.29 3.99 1up4H1 GLU 259 HB2 0.01 0.00 0.13 -0.04 2.09 2.19 1up4H1 GLU 259 HB3 0.01 -0.01 -0.00 -0.04 1.99 1.94 1up4H1 GLU 259 HG2 -0.01 0.07 -0.07 -0.04 2.34 2.28 1up4H1 GLU 259 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.33 1up4H1 LEU 260 H -0.02 0.06 0.18 -0.55 8.37 8.05 1up4H1 LEU 260 HA -0.02 0.22 0.58 -0.75 4.35 4.37 1up4H1 LEU 260 HB2 -0.02 -0.09 0.13 -0.04 1.64 1.61 1up4H1 LEU 260 HB3 -0.03 -0.12 0.06 -0.04 1.64 1.52 1up4H1 LEU 260 HG -0.03 0.03 0.11 -0.04 1.64 1.72 1up4H1 LEU 260 HD13 -0.02 0.00 0.03 -0.04 0.93 0.90 1up4H1 LEU 260 HD23 -0.04 0.06 -0.03 -0.04 0.89 0.85 1up4H1 ARG 261 H -0.03 0.22 0.19 -0.55 8.46 8.28 1up4H1 ARG 261 HA -0.02 0.15 0.27 -0.75 4.34 3.99 1up4H1 ARG 261 HB2 -0.03 0.13 0.11 -0.04 1.90 2.07 1up4H1 ARG 261 HB3 -0.03 -0.02 0.16 -0.04 1.80 1.87 1up4H1 ARG 261 HG2 -0.01 0.00 -0.03 -0.04 1.67 1.60 1up4H1 ARG 261 HG3 -0.01 -0.06 -0.35 -0.04 1.67 1.21 1up4H1 ARG 261 HD2 -0.01 -0.08 -0.01 -0.04 3.22 3.08 1up4H1 ARG 261 HD3 -0.02 0.07 0.03 -0.04 3.22 3.26 1up4H1 ALA 262 H -0.03 0.14 -0.18 -0.55 8.40 7.78 1up4H1 ALA 262 HA -0.02 0.02 0.30 -0.75 4.34 3.88 1up4H1 ALA 262 HB3 -0.03 0.03 -0.07 -0.04 1.41 1.30 1up4H1 ARG 263 H -0.02 0.24 -0.52 -0.55 8.46 7.61 1up4H1 ARG 263 HA -0.03 0.04 0.40 -0.75 4.34 4.00 1up4H1 ARG 263 HB2 -0.02 0.03 0.08 -0.04 1.90 1.95 1up4H1 ARG 263 HB3 -0.02 0.05 -0.05 -0.04 1.80 1.73 1up4H1 ARG 263 HG2 -0.02 0.02 0.06 -0.04 1.67 1.69 1up4H1 ARG 263 HG3 -0.02 -0.06 -0.00 -0.04 1.67 1.54 1up4H1 ARG 263 HD2 -0.02 0.02 0.01 -0.04 3.22 3.19 1up4H1 ARG 263 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 1up4H1 GLU 264 H -0.02 0.28 -0.16 -0.55 8.60 8.15 1up4H1 GLU 264 HA -0.02 0.09 0.59 -0.75 4.29 4.19 1up4H1 GLU 264 HB2 -0.02 0.05 0.12 -0.04 2.09 2.20 1up4H1 GLU 264 HB3 -0.02 -0.03 -0.05 -0.04 1.99 1.85 1up4H1 VAL 265 H -0.02 0.42 -0.13 -0.55 8.24 7.96 1up4H1 VAL 265 HA -0.03 0.02 0.31 -0.75 4.13 3.68 1up4H1 VAL 265 HB -0.03 0.14 0.14 -0.04 2.12 2.33 1up4H1 VAL 265 HG13 -0.05 -0.03 0.08 -0.04 0.97 0.93 1up4H1 VAL 265 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.91 1up4H1 LYS 267 HA -0.04 -0.12 0.36 -0.75 4.32 3.77 1up4H1 ILE 268 H -0.03 0.53 -1.00 -0.55 8.25 7.20 1up4H1 ILE 268 HA -0.04 0.03 0.53 -0.75 4.18 3.94 1up4H1 ILE 268 HB -0.03 0.05 0.18 -0.04 1.89 2.04 1up4H1 ILE 268 HG12 -0.02 -0.06 0.01 -0.04 1.49 1.39 1up4H1 ILE 268 HG13 -0.02 0.08 -0.03 -0.04 1.21 1.20 1up4H1 ILE 268 HG23 -0.03 -0.03 -0.09 -0.04 0.93 0.74 1up4H1 ILE 268 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.66 1up4H1 GLU 269 H -0.05 0.85 0.37 -0.55 8.60 9.22 1up4H1 GLU 269 HA -0.03 0.04 0.46 -0.75 4.29 4.00 1up4H1 GLU 269 HB2 -0.06 0.08 0.11 -0.04 2.09 2.18 1up4H1 GLU 269 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.91 1up4H1 LYS 270 H -0.05 0.22 -0.18 -0.55 8.42 7.86 1up4H1 LYS 270 HA -0.05 0.02 0.48 -0.75 4.32 4.01 1up4H1 LYS 270 HB2 -0.05 0.04 0.11 -0.04 1.87 1.92 1up4H1 LYS 270 HB3 -0.04 0.10 -0.02 -0.04 1.79 1.79 1up4H1 LYS 270 HG2 -0.06 -0.03 0.08 -0.04 1.46 1.41 1up4H1 LYS 270 HG3 -0.08 -0.03 0.03 -0.04 1.46 1.34 1up4H1 LYS 270 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.61 1up4H1 LYS 270 HD3 -0.04 0.06 0.01 -0.04 1.68 1.66 1up4H1 LYS 270 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 1up4H1 LYS 270 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.89 1up4H1 GLU 271 H -0.05 0.41 -0.38 -0.55 8.60 8.03 1up4H1 GLU 271 HA -0.06 0.03 0.47 -0.75 4.29 3.98 1up4H1 GLU 271 HB2 -0.05 0.29 0.23 -0.04 2.09 2.52 1up4H1 GLU 271 HB3 -0.07 0.01 0.05 -0.04 1.99 1.94 1up4H1 GLU 271 HG2 -0.05 -0.05 0.04 -0.04 2.34 2.24 1up4H1 GLU 271 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.28 1up4H1 LEU 272 H -0.11 0.46 -0.00 -0.55 8.37 8.17 1up4H1 LEU 272 HA -0.34 0.03 0.50 -0.75 4.35 3.79 1up4H1 LEU 272 HB2 -0.16 0.03 0.22 -0.04 1.64 1.68 1up4H1 LEU 272 HB3 -0.60 0.00 0.03 -0.04 1.64 1.04 1up4H1 LEU 272 HG -0.11 -0.00 0.06 -0.04 1.64 1.55 1up4H1 LEU 272 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.83 1up4H1 LEU 272 HD23 -0.05 0.01 0.05 -0.04 0.89 0.85 1up4H1 PHE 273 H -0.01 0.50 -0.21 -0.55 8.34 8.07 1up4H1 PHE 273 HA -0.34 0.04 0.49 -0.75 4.62 4.06 1up4H1 PHE 273 HB2 -0.12 0.21 0.21 -0.04 3.15 3.41 1up4H1 PHE 273 HB3 -0.08 0.01 -0.04 -0.04 3.06 2.90 1up4H1 PHE 273 HD2 -0.02 0.03 0.01 -0.04 7.28 7.26 1up4H1 PHE 273 HE2 0.06 0.05 0.05 -0.04 7.38 7.50 1up4H1 PHE 273 HZ 0.06 -0.03 0.02 -0.04 7.32 7.33 1up4H1 GLU 274 H -0.03 0.40 -0.16 -0.55 8.60 8.27 1up4H1 GLU 274 HA -0.01 0.03 0.55 -0.75 4.29 4.11 1up4H1 LYS 275 H -0.22 0.35 -0.28 -0.55 8.42 7.72 1up4H1 LYS 275 HA -0.12 0.02 0.45 -0.75 4.32 3.92 1up4H1 TYR 276 H -0.41 0.37 -0.21 -0.55 8.29 7.49 1up4H1 TYR 276 HA -0.79 0.03 0.34 -0.75 4.56 3.38 1up4H1 TYR 276 HB2 -0.45 0.09 0.07 -0.04 3.06 2.73 1up4H1 TYR 276 HB3 -0.38 0.02 -0.02 -0.04 2.98 2.56 1up4H1 TYR 276 HD2 -0.82 -0.05 -0.05 -0.04 7.15 6.19 1up4H1 TYR 276 HE2 -0.11 -0.06 0.01 -0.04 6.85 6.65 1up4H1 ARG 277 H -0.08 0.30 -0.30 -0.55 8.46 7.82 1up4H1 ARG 277 HA -0.02 0.00 0.38 -0.75 4.34 3.95 1up4H1 ARG 277 HB2 -0.03 0.12 0.10 -0.04 1.90 2.04 1up4H1 ARG 277 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.74 1up4H1 ARG 277 HG2 0.02 -0.05 0.08 -0.04 1.67 1.67 1up4H1 ARG 277 HG3 -0.00 0.12 0.15 -0.04 1.67 1.90 1up4H1 ARG 277 HD2 0.02 -0.02 0.05 -0.04 3.22 3.22 1up4H1 ARG 277 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1up4H1 THR 278 H -0.09 0.23 -0.38 -0.55 8.28 7.49 1up4H1 THR 278 HA -0.01 0.20 0.86 -0.75 4.39 4.68 1up4H1 THR 278 HB -0.03 -0.04 -0.05 -0.04 4.32 4.16 1up4H1 THR 278 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 1up4H1 ALA 279 H -0.20 0.20 0.08 -0.55 8.40 7.93 1up4H1 ALA 279 HA -0.04 -0.12 0.29 -0.75 4.34 3.72 1up4H1 ALA 279 HB3 -0.38 0.07 0.05 -0.04 1.41 1.11 1up4H1 VAL 280 H 0.06 -0.04 0.23 -0.55 8.24 7.94 1up4H1 VAL 280 HA 0.15 0.25 0.92 -0.75 4.13 4.69 1up4H1 VAL 280 HB 0.05 -0.01 -0.03 -0.04 2.12 2.09 1up4H1 VAL 280 HG13 0.04 0.02 0.03 -0.04 0.97 1.03 1up4H1 VAL 280 HG23 0.03 -0.03 0.11 -0.04 0.95 1.03 1up4H1 GLU 281 H 0.10 -0.04 0.12 -0.55 8.60 8.23 1up4H1 GLU 281 HA 0.09 0.23 0.80 -0.75 4.29 4.66 1up4H1 ILE 282 H 0.11 0.12 0.07 -0.55 8.25 7.99 1up4H1 ILE 282 HA 0.38 0.13 0.56 -0.75 4.18 4.50 1up4H1 ILE 282 HB 0.08 -0.04 0.10 -0.04 1.89 2.00 1up4H1 ILE 282 HG12 0.14 -0.05 -0.08 -0.04 1.49 1.46 1up4H1 ILE 282 HG13 0.11 0.03 -0.11 -0.04 1.21 1.20 1up4H1 ILE 282 HG23 0.13 0.01 -0.15 -0.04 0.93 0.89 1up4H1 ILE 282 HD13 -0.03 0.01 -0.08 -0.04 0.88 0.74 1up4H1 PRO 283 HA 0.05 0.09 0.45 -0.51 4.44 4.52 1up4H1 PRO 283 HB2 0.01 -0.12 0.03 -0.04 2.28 2.16 1up4H1 PRO 283 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 1up4H1 PRO 283 HG2 0.11 0.02 0.06 -0.04 2.03 2.17 1up4H1 PRO 283 HG3 0.03 0.06 0.07 -0.04 2.03 2.16 1up4H1 PRO 283 HD2 0.28 0.07 0.18 -0.04 3.68 4.17 1up4H1 PRO 283 HD3 0.19 0.25 0.23 -0.04 3.65 4.29 1up4H1 GLU 284 H 0.02 0.11 0.12 -0.55 8.60 8.31 1up4H1 GLU 284 HA 0.04 0.15 0.34 -0.75 4.29 4.06 1up4H1 GLU 285 H 0.03 0.04 -0.58 -0.55 8.60 7.54 1up4H1 GLU 285 HA 0.01 0.16 0.18 -0.75 4.29 3.89 1up4H1 GLU 285 HB2 -0.01 -0.01 0.00 -0.04 2.09 2.03 1up4H1 GLU 285 HB3 -0.01 0.02 0.03 -0.04 1.99 1.99 1up4H1 SER 292 HA -0.06 -0.06 0.09 -0.75 4.49 3.70 1up4H1 SER 292 HB2 0.21 0.02 0.76 -0.04 3.95 4.90 1up4H1 SER 292 HB3 0.20 -0.01 4.48 -0.04 3.93 8.56 1up4H1 TYR 294 HA -0.10 -0.04 0.19 -0.75 4.56 3.85 1up4H1 SER 295 H -0.41 0.40 0.66 -0.55 8.46 8.56 1up4H1 SER 295 HA -0.89 0.03 0.34 -0.75 4.49 3.21 1up4H1 SER 295 HB2 -0.23 0.12 -0.20 -0.04 3.95 3.61 1up4H1 SER 295 HB3 -0.38 -0.07 -0.31 -0.04 3.93 3.13 1up4H1 THR 296 H -0.19 0.20 -0.06 -0.55 8.28 7.68 1up4H1 THR 296 HA -0.32 0.10 0.45 -0.75 4.39 3.86 1up4H1 THR 296 HB -0.14 0.02 0.04 -0.04 4.32 4.21 1up4H1 THR 296 HG23 -0.11 -0.01 -0.20 -0.04 1.22 0.86 1up4H1 ALA 297 H -0.08 0.09 -0.43 -0.55 8.40 7.43 1up4H1 ALA 297 HA 0.06 0.05 0.35 -0.75 4.34 4.05 1up4H1 ALA 297 HB3 0.11 0.06 0.03 -0.04 1.41 1.57 1up4H1 ALA 298 H 0.02 0.47 -0.18 -0.55 8.40 8.17 1up4H1 ALA 298 HA -0.02 0.04 0.33 -0.75 4.34 3.93 1up4H1 ALA 298 HB3 0.20 0.02 0.01 -0.04 1.41 1.60 1up4H1 ALA 299 H -0.12 0.54 -0.11 -0.55 8.40 8.15 1up4H1 ALA 299 HA -0.11 0.03 0.29 -0.75 4.34 3.80 1up4H1 ALA 299 HB3 -0.12 0.03 -0.07 -0.04 1.41 1.21 1up4H1 HIS 300 H -0.07 0.63 -0.17 -0.55 8.41 8.25 1up4H1 HIS 300 HA -0.03 0.02 0.35 -0.75 4.63 4.22 1up4H1 HIS 300 HB2 0.07 0.14 0.10 -0.04 3.26 3.53 1up4H1 HIS 300 HB3 0.27 -0.04 -0.08 -0.04 3.20 3.31 1up4H1 HIS 300 HD2 0.04 -0.05 -0.08 -0.04 6.97 6.83 1up4H1 HIS 300 HE1 -0.00 0.02 -0.05 -0.04 7.75 7.68 1up4H1 LEU 301 H -0.09 0.51 -0.25 -0.55 8.37 7.99 1up4H1 LEU 301 HA -0.67 0.02 0.43 -0.75 4.35 3.38 1up4H1 LEU 301 HB2 -0.24 0.03 0.05 -0.04 1.64 1.44 1up4H1 LEU 301 HB3 -0.18 0.09 0.10 -0.04 1.64 1.61 1up4H1 LEU 301 HG -0.20 0.00 -0.31 -0.04 1.64 1.09 1up4H1 LEU 301 HD13 -0.25 -0.01 -0.11 -0.04 0.93 0.52 1up4H1 LEU 301 HD23 -0.15 -0.01 -0.13 -0.04 0.89 0.56 1up4H1 ILE 302 H -0.20 0.61 -0.12 -0.55 8.25 7.98 1up4H1 ILE 302 HA -0.47 0.01 0.34 -0.75 4.18 3.31 1up4H1 ILE 302 HB -0.28 0.09 0.10 -0.04 1.89 1.76 1up4H1 ILE 302 HG12 -0.64 -0.02 -0.05 -0.04 1.49 0.74 1up4H1 ILE 302 HG13 -0.28 0.02 0.00 -0.04 1.21 0.91 1up4H1 ILE 302 HG23 -0.79 -0.00 -0.15 -0.04 0.93 -0.06 1up4H1 ILE 302 HD13 -0.18 -0.03 -0.16 -0.04 0.88 0.47 1up4H1 ARG 303 H -0.12 0.64 -0.19 -0.55 8.46 8.23 1up4H1 ARG 303 HA -0.08 0.02 0.33 -0.75 4.34 3.85 1up4H1 ARG 303 HB2 0.01 0.18 0.16 -0.04 1.90 2.20 1up4H1 ARG 303 HB3 -0.02 0.10 0.05 -0.04 1.80 1.88 1up4H1 ARG 303 HG2 -0.02 -0.01 0.03 -0.04 1.67 1.63 1up4H1 ARG 303 HG3 0.02 -0.02 0.02 -0.04 1.67 1.65 1up4H1 ARG 303 HD2 -0.03 0.01 -0.14 -0.04 3.22 3.02 1up4H1 ARG 303 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.09 1up4H1 ASP 304 H -0.13 0.42 -0.44 -0.55 8.40 7.71 1up4H1 ASP 304 HA -0.05 -0.02 0.38 -0.75 4.63 4.18 1up4H1 ASP 304 HB2 -0.16 0.10 0.05 -0.04 2.71 2.67 1up4H1 ASP 304 HB3 -0.02 -0.02 0.00 -0.04 2.70 2.63 1up4H1 LEU 305 H -0.12 0.55 -0.11 -0.55 8.37 8.14 1up4H1 LEU 305 HA -0.01 -0.08 0.56 -0.75 4.35 4.06 1up4H1 LEU 305 HB2 -0.09 0.14 0.12 -0.04 1.64 1.77 1up4H1 LEU 305 HB3 0.17 0.01 -0.07 -0.04 1.64 1.72 1up4H1 LEU 305 HG 0.10 0.01 -0.09 -0.04 1.64 1.63 1up4H1 LEU 305 HD13 -0.02 -0.05 -0.23 -0.04 0.93 0.59 1up4H1 LEU 305 HD23 -0.06 0.02 -0.21 -0.04 0.89 0.61 1up4H1 GLU 306 H -0.05 0.33 -0.41 -0.55 8.60 7.92 1up4H1 GLU 306 HA 0.07 0.08 0.63 -0.75 4.29 4.31 1up4H1 GLU 306 HB2 -0.04 0.13 0.15 -0.04 2.09 2.29 1up4H1 GLU 306 HB3 0.01 -0.08 0.00 -0.04 1.99 1.89 1up4H1 GLU 306 HG2 0.10 -0.01 -0.08 -0.04 2.34 2.32 1up4H1 GLU 306 HG3 -0.01 -0.03 -0.06 -0.04 2.34 2.20 1up4H1 THR 307 H -0.03 0.39 0.14 -0.55 8.28 8.24 1up4H1 THR 307 HA -0.01 0.15 0.69 -0.75 4.39 4.47 1up4H1 THR 307 HB -0.02 -0.10 0.20 -0.04 4.32 4.37 1up4H1 THR 307 HG23 -0.02 0.10 0.07 -0.04 1.22 1.33 1up4H1 ASP 308 H -0.01 0.16 0.16 -0.55 8.40 8.16 1up4H1 ASP 308 HA -0.02 0.15 0.77 -0.75 4.63 4.78 1up4H1 ASP 308 HB2 0.00 0.05 0.05 -0.04 2.71 2.78 1up4H1 ASP 308 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.75 1up4H1 GLU 309 H -0.03 0.04 -0.22 -0.55 8.60 7.84 1up4H1 GLU 309 HA -0.01 0.05 0.41 -0.75 4.29 3.99 1up4H1 GLU 309 HB2 -0.04 -0.03 0.06 -0.04 2.09 2.03 1up4H1 GLU 309 HB3 -0.03 0.07 -0.07 -0.04 1.99 1.93 1up4H1 GLY 310 H -0.12 0.09 -0.06 -0.55 8.43 7.79 1up4H1 GLY 310 HA2 -0.59 0.20 0.35 -0.51 4.01 3.46 1up4H1 GLY 310 HA3 -0.26 0.12 0.70 -0.51 4.01 4.07 1up4H1 LYS 311 H -0.31 0.57 0.35 -0.55 8.42 8.47 1up4H1 LYS 311 HA -0.04 0.16 0.88 -0.75 4.32 4.56 1up4H1 LYS 311 HB2 0.08 0.02 -0.02 -0.04 1.87 1.90 1up4H1 LYS 311 HB3 -0.09 0.01 0.02 -0.04 1.79 1.69 1up4H1 LYS 311 HG2 -0.06 0.04 -0.73 -0.04 1.46 0.67 1up4H1 LYS 311 HG3 -0.02 -0.02 -0.13 -0.04 1.46 1.25 1up4H1 LYS 311 HD2 -0.05 -0.03 -0.07 -0.04 1.69 1.50 1up4H1 LYS 311 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.53 1up4H1 LYS 311 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.84 1up4H1 LYS 311 HE3 -0.03 0.23 -0.05 -0.04 2.99 3.10 1up4H1 ILE 312 H -0.05 0.13 0.17 -0.55 8.25 7.95 1up4H1 ILE 312 HA 0.07 0.46 0.88 -0.75 4.18 4.83 1up4H1 ILE 312 HB 0.03 -0.01 0.14 -0.04 1.89 2.01 1up4H1 ILE 312 HG12 0.16 -0.03 -0.00 -0.04 1.49 1.58 1up4H1 ILE 312 HG13 0.41 0.00 -0.04 -0.04 1.21 1.54 1up4H1 ILE 312 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 1up4H1 ILE 312 HD13 0.28 0.01 -0.25 -0.04 0.88 0.88 1up4H1 HIS 313 H 0.09 0.63 0.35 -0.55 8.41 8.94 1up4H1 HIS 313 HA -0.03 0.09 0.69 -0.75 4.63 4.62 1up4H1 HIS 313 HB2 -0.02 0.03 -0.03 -0.04 3.26 3.20 1up4H1 HIS 313 HB3 -0.03 0.01 -0.11 -0.04 3.20 3.03 1up4H1 HIS 313 HD2 -0.05 0.09 -0.43 -0.04 6.97 6.54 1up4H1 HIS 313 HE1 0.04 -0.08 -0.24 -0.04 7.75 7.42 1up4H1 ILE 314 H -0.05 0.12 0.04 -0.55 8.25 7.80 1up4H1 ILE 314 HA -0.06 0.30 0.62 -0.75 4.18 4.28 1up4H1 ILE 314 HB -0.24 -0.10 0.05 -0.04 1.89 1.55 1up4H1 ILE 314 HG12 -0.30 0.07 -0.20 -0.04 1.49 1.02 1up4H1 ILE 314 HG13 -0.20 -0.02 -0.14 -0.04 1.21 0.80 1up4H1 ILE 314 HG23 -0.44 -0.02 -0.40 -0.04 0.93 0.03 1up4H1 ILE 314 HD13 -0.55 -0.01 -0.09 -0.04 0.88 0.18 1up4H1 VAL 315 H 0.01 0.73 0.31 -0.55 8.24 8.74 1up4H1 VAL 315 HA -0.01 0.09 0.83 -0.75 4.13 4.29 1up4H1 VAL 315 HB -0.02 0.06 0.09 -0.04 2.12 2.20 1up4H1 VAL 315 HG13 -0.00 -0.02 -0.39 -0.04 0.97 0.52 1up4H1 VAL 315 HG23 0.02 0.02 -0.25 -0.04 0.95 0.70 1up4H1 ASN 316 H 0.01 0.73 0.29 -0.55 8.53 9.02 1up4H1 ASN 316 HA 0.07 0.39 1.00 -0.75 4.76 5.47 1up4H1 ASN 316 HB2 0.06 -0.09 0.20 -0.04 2.88 3.00 1up4H1 ASN 316 HB3 0.10 0.01 -0.05 -0.04 2.79 2.82 1up4H1 ASN 316 HD21 0.01 -0.14 -0.29 -0.04 7.03 6.56 1up4H1 ASN 316 HD22 0.01 0.29 -0.39 -0.04 7.74 7.61 1up4H1 THR 317 H 0.08 0.71 0.40 -0.55 8.28 8.93 1up4H1 THR 317 HA 0.08 0.11 0.67 -0.75 4.39 4.50 1up4H1 THR 317 HB 0.04 0.06 -0.14 -0.04 4.32 4.25 1up4H1 THR 317 HG23 0.05 0.03 -0.26 -0.04 1.22 1.01 1up4H1 ARG 318 H 0.06 0.16 0.15 -0.55 8.46 8.27 1up4H1 ARG 318 HA 0.09 0.12 0.42 -0.75 4.34 4.21 1up4H1 ARG 318 HB2 0.03 -0.01 0.14 -0.04 1.90 2.02 1up4H1 ARG 318 HB3 0.04 0.06 0.01 -0.04 1.80 1.87 1up4H1 ARG 318 HG2 0.06 0.11 -0.04 -0.04 1.67 1.76 1up4H1 ARG 318 HG3 0.04 -0.02 0.04 -0.04 1.67 1.70 1up4H1 ARG 318 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 1up4H1 ARG 318 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.12 1up4H1 ASN 319 H 0.09 0.66 0.23 -0.55 8.53 8.97 1up4H1 ASN 319 HA 0.06 -0.02 0.39 -0.75 4.76 4.44 1up4H1 ASN 319 HB2 0.07 0.09 0.11 -0.04 2.88 3.10 1up4H1 ASN 319 HB3 0.03 0.05 0.16 -0.04 2.79 2.98 1up4H1 ASN 319 HD21 -0.07 0.35 -0.01 -0.04 7.03 7.26 1up4H1 ASN 319 HD22 -0.08 0.31 -0.44 -0.04 7.74 7.49 1up4H1 ASN 320 H 0.03 0.55 0.06 -0.55 8.53 8.62 1up4H1 ASN 320 HA 0.01 -0.06 0.34 -0.75 4.76 4.30 1up4H1 ASN 320 HB2 0.02 0.14 -0.07 -0.04 2.88 2.93 1up4H1 ASN 320 HB3 0.01 -0.03 0.20 -0.04 2.79 2.93 1up4H1 ASN 320 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.98 1up4H1 ASN 320 HD22 -0.00 0.03 0.01 -0.04 7.74 7.73 1up4H1 GLY 321 H -0.01 0.08 -0.27 -0.55 8.43 7.69 1up4H1 GLY 321 HA2 -0.01 -0.02 0.12 -0.51 4.01 3.59 1up4H1 GLY 321 HA3 0.00 0.15 0.33 -0.51 4.01 3.98 1up4H1 SER 322 H 0.02 0.61 -0.47 -0.55 8.46 8.08 1up4H1 SER 322 HA 0.03 0.29 0.49 -0.75 4.49 4.54 1up4H1 SER 322 HB2 0.05 0.11 0.13 -0.04 3.95 4.20 1up4H1 SER 322 HB3 0.04 -0.16 0.12 -0.04 3.93 3.90 1up4H1 ILE 323 H -0.03 0.13 -0.17 -0.55 8.25 7.63 1up4H1 ILE 323 HA -0.11 0.41 0.88 -0.75 4.18 4.61 1up4H1 ILE 323 HB -0.10 -0.00 0.08 -0.04 1.89 1.83 1up4H1 ILE 323 HG12 -0.06 0.03 -0.20 -0.04 1.49 1.22 1up4H1 ILE 323 HG13 -0.33 -0.07 -0.10 -0.04 1.21 0.67 1up4H1 ILE 323 HG23 -0.24 -0.05 -0.13 -0.04 0.93 0.47 1up4H1 ILE 323 HD13 -0.34 0.06 -0.24 -0.04 0.88 0.32 1up4H1 GLU 324 H -0.07 0.51 0.06 -0.55 8.60 8.56 1up4H1 GLU 324 HA -0.04 0.09 0.19 -0.75 4.29 3.78 1up4H1 GLU 324 HB2 -0.03 0.01 0.07 -0.04 2.09 2.10 1up4H1 GLU 324 HB3 -0.03 0.07 0.05 -0.04 1.99 2.03 1up4H1 GLU 324 HG2 -0.05 0.01 -0.32 -0.04 2.34 1.94 1up4H1 GLU 324 HG3 -0.03 0.00 -0.26 -0.04 2.34 2.01 1up4H1 ASN 325 H -0.10 0.01 -0.51 -0.55 8.53 7.38 1up4H1 ASN 325 HA -0.03 0.11 0.39 -0.75 4.76 4.48 1up4H1 ASN 325 HB2 -0.12 -0.23 0.10 -0.04 2.88 2.59 1up4H1 ASN 325 HB3 -0.08 0.06 -0.08 -0.04 2.79 2.66 1up4H1 ASN 325 HD21 0.04 0.01 0.02 -0.04 7.03 7.05 1up4H1 ASN 325 HD22 0.01 0.07 0.09 -0.04 7.74 7.87 1up4H1 LEU 326 H -0.10 0.43 -0.46 -0.55 8.37 7.69 1up4H1 LEU 326 HA -0.22 0.19 0.85 -0.75 4.35 4.42 1up4H1 LEU 326 HB2 -0.15 -0.07 -0.07 -0.04 1.64 1.31 1up4H1 LEU 326 HB3 -0.23 0.08 -0.12 -0.04 1.64 1.33 1up4H1 LEU 326 HG -0.32 0.02 -0.05 -0.04 1.64 1.26 1up4H1 LEU 326 HD13 -0.35 0.00 -0.10 -0.04 0.93 0.44 1up4H1 LEU 326 HD23 -0.07 -0.04 -0.12 -0.04 0.89 0.63 1up4H1 PRO 327 HA -0.11 0.08 0.43 -0.51 4.44 4.33 1up4H1 PRO 327 HB2 -0.17 -0.10 0.06 -0.04 2.28 2.03 1up4H1 PRO 327 HB3 -0.05 0.05 0.12 -0.04 2.02 2.10 1up4H1 PRO 327 HG2 -0.24 0.07 0.08 -0.04 2.03 1.90 1up4H1 PRO 327 HG3 -0.11 0.08 0.08 -0.04 2.03 2.04 1up4H1 PRO 327 HD2 -1.56 0.07 0.17 -0.04 3.68 2.32 1up4H1 PRO 327 HD3 -0.31 0.20 0.22 -0.04 3.65 3.71 1up4H1 ASP 328 H -0.03 0.17 0.19 -0.55 8.40 8.18 1up4H1 ASP 328 HA -0.01 -0.03 0.40 -0.75 4.63 4.23 1up4H1 ASP 328 HB2 -0.00 0.02 0.13 -0.04 2.71 2.82 1up4H1 ASP 328 HB3 0.00 0.03 0.07 -0.04 2.70 2.76 1up4H1 ASP 329 H 0.05 0.01 -0.37 -0.55 8.40 7.55 1up4H1 ASP 329 HA 0.06 0.19 0.51 -0.75 4.63 4.64 1up4H1 ASP 329 HB2 0.04 0.08 0.08 -0.04 2.71 2.87 1up4H1 ASP 329 HB3 0.03 -0.02 0.00 -0.04 2.70 2.68 1up4H1 TYR 330 H 0.25 0.24 -0.23 -0.55 8.29 8.00 1up4H1 TYR 330 HA 0.06 0.03 0.47 -0.75 4.56 4.36 1up4H1 TYR 330 HB2 0.03 0.05 0.03 -0.04 3.06 3.12 1up4H1 TYR 330 HB3 0.04 0.08 -0.20 -0.04 2.98 2.86 1up4H1 TYR 330 HD2 0.02 -0.07 -0.07 -0.04 7.15 6.98 1up4H1 TYR 330 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 1up4H1 VAL 331 H 0.10 0.11 0.19 -0.55 8.24 8.10 1up4H1 VAL 331 HA 0.12 0.21 0.52 -0.75 4.13 4.22 1up4H1 VAL 331 HB 0.11 -0.08 0.12 -0.04 2.12 2.23 1up4H1 VAL 331 HG13 0.13 -0.03 -0.28 -0.04 0.97 0.74 1up4H1 VAL 331 HG23 0.11 0.02 -0.20 -0.04 0.95 0.85 1up4H1 LEU 332 H 0.12 0.73 0.32 -0.55 8.37 9.00 1up4H1 LEU 332 HA 0.14 0.12 0.83 -0.75 4.35 4.69 1up4H1 LEU 332 HB2 0.13 0.05 -0.03 -0.04 1.64 1.75 1up4H1 LEU 332 HB3 0.17 -0.03 0.08 -0.04 1.64 1.82 1up4H1 LEU 332 HG 0.18 0.06 -0.40 -0.04 1.64 1.44 1up4H1 LEU 332 HD13 0.09 -0.03 -0.05 -0.04 0.93 0.90 1up4H1 LEU 332 HD23 0.21 0.01 -0.13 -0.04 0.89 0.94 1up4H1 GLU 333 H 0.15 0.70 0.19 -0.55 8.60 9.09 1up4H1 GLU 333 HA 0.10 0.30 0.70 -0.75 4.29 4.65 1up4H1 GLU 333 HB2 0.10 -0.16 -0.27 -0.04 2.09 1.72 1up4H1 GLU 333 HB3 0.21 -0.02 -0.25 -0.04 1.99 1.89 1up4H1 GLU 333 HG2 0.16 0.03 -0.39 -0.04 2.34 2.10 1up4H1 GLU 333 HG3 0.05 0.08 -0.38 -0.04 2.34 2.05 1up4H1 ILE 334 H 0.09 0.75 0.23 -0.55 8.25 8.77 1up4H1 ILE 334 HA 0.22 0.21 0.77 -0.75 4.18 4.64 1up4H1 ILE 334 HB 0.11 0.14 0.01 -0.04 1.89 2.11 1up4H1 ILE 334 HG12 0.11 -0.03 -0.26 -0.04 1.49 1.26 1up4H1 ILE 334 HG13 0.08 0.03 -0.14 -0.04 1.21 1.13 1up4H1 ILE 334 HG23 0.18 0.00 -0.12 -0.04 0.93 0.95 1up4H1 ILE 334 HD13 0.08 0.00 -0.14 -0.04 0.88 0.78 1up4H1 PRO 335 HA -0.04 0.05 0.48 -0.51 4.44 4.42 1up4H1 PRO 335 HB2 -0.06 0.05 0.00 -0.04 2.28 2.24 1up4H1 PRO 335 HB3 -0.19 -0.04 0.02 -0.04 2.02 1.78 1up4H1 PRO 335 HG2 -0.06 0.11 0.19 -0.04 2.03 2.22 1up4H1 PRO 335 HG3 -0.11 -0.06 0.10 -0.04 2.03 1.93 1up4H1 PRO 335 HD2 0.10 0.14 0.29 -0.04 3.68 4.17 1up4H1 PRO 335 HD3 0.15 0.23 0.29 -0.04 3.65 4.29 1up4H1 CYS 336 H 0.06 0.54 0.34 -0.55 8.50 8.89 1up4H1 CYS 336 HA 0.13 0.18 0.96 -0.75 4.58 5.09 1up4H1 CYS 336 HB2 0.09 -0.04 -0.02 -0.04 2.97 2.96 1up4H1 CYS 336 HB3 0.11 0.07 -0.18 -0.04 2.97 2.93 1up4H1 TYR 337 H 0.27 0.73 0.26 -0.55 8.29 9.00 1up4H1 TYR 337 HA 0.08 0.10 0.65 -0.75 4.56 4.63 1up4H1 TYR 337 HB2 0.05 -0.02 0.02 -0.04 3.06 3.07 1up4H1 TYR 337 HB3 0.07 -0.03 0.15 -0.04 2.98 3.13 1up4H1 TYR 337 HD2 -0.08 -0.03 -0.18 -0.04 7.15 6.82 1up4H1 TYR 337 HE2 -0.07 0.05 -0.14 -0.04 6.85 6.65 1up4H1 VAL 338 H -0.21 0.64 0.33 -0.55 8.24 8.45 1up4H1 VAL 338 HA 0.01 0.29 0.97 -0.75 4.13 4.65 1up4H1 VAL 338 HB 0.08 0.04 0.09 -0.04 2.12 2.29 1up4H1 VAL 338 HG13 -0.09 0.03 -0.37 -0.04 0.97 0.50 1up4H1 VAL 338 HG23 0.04 -0.01 -0.21 -0.04 0.95 0.73 1up4H1 ARG 339 H -0.01 0.65 0.22 -0.55 8.46 8.77 1up4H1 ARG 339 HA -0.10 0.19 0.76 -0.75 4.34 4.44 1up4H1 ARG 339 HB2 -0.42 -0.04 -0.43 -0.04 1.90 0.97 1up4H1 ARG 339 HB3 -0.04 -0.02 -0.12 -0.04 1.80 1.59 1up4H1 ARG 339 HG2 0.00 0.02 -0.24 -0.04 1.67 1.41 1up4H1 ARG 339 HG3 -0.06 -0.11 -0.15 -0.04 1.67 1.31 1up4H1 ARG 339 HD2 -0.01 0.03 -0.34 -0.04 3.22 2.86 1up4H1 ARG 339 HD3 0.16 -0.07 -0.15 -0.04 3.22 3.11 1up4H1 SER 340 H -0.02 0.64 0.18 -0.55 8.46 8.71 1up4H1 SER 340 HA 0.01 0.27 0.30 -0.75 4.49 4.32 1up4H1 SER 340 HB2 0.03 -0.01 -0.10 -0.04 3.95 3.83 1up4H1 SER 340 HB3 0.02 -0.02 0.15 -0.04 3.93 4.04 1up4H1 GLY 341 H 0.03 0.26 0.10 -0.55 8.43 8.27 1up4H1 GLY 341 HA2 0.04 -0.05 0.32 -0.51 4.01 3.82 1up4H1 GLY 341 HA3 0.01 0.05 0.30 -0.51 4.01 3.86 1up4H1 ARG 342 H 0.04 0.39 -0.49 -0.55 8.46 7.85 1up4H1 ARG 342 HA -0.01 0.13 0.91 -0.75 4.34 4.62 1up4H1 ARG 342 HB2 0.17 0.30 0.08 -0.04 1.90 2.41 1up4H1 ARG 342 HB3 0.16 -0.09 -0.11 -0.04 1.80 1.71 1up4H1 ARG 342 HG2 -0.01 -0.06 -0.00 -0.04 1.67 1.55 1up4H1 ARG 342 HG3 0.04 0.09 -0.15 -0.04 1.67 1.60 1up4H1 ARG 342 HD2 0.12 -0.08 -0.02 -0.04 3.22 3.20 1up4H1 ARG 342 HD3 0.09 0.02 -0.01 -0.04 3.22 3.28 1up4H1 VAL 343 H -0.06 0.21 0.10 -0.55 8.24 7.94 1up4H1 VAL 343 HA 0.09 0.24 0.97 -0.75 4.13 4.67 1up4H1 VAL 343 HB -0.01 -0.01 0.12 -0.04 2.12 2.17 1up4H1 VAL 343 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.74 1up4H1 VAL 343 HG23 -0.01 0.00 -0.26 -0.04 0.95 0.65 1up4H1 HIS 344 H 0.33 0.88 0.26 -0.55 8.41 9.33 1up4H1 HIS 344 HA 0.06 0.13 0.97 -0.75 4.63 5.04 1up4H1 HIS 344 HB2 0.21 -0.04 0.14 -0.04 3.26 3.54 1up4H1 HIS 344 HB3 0.08 0.06 0.03 -0.04 3.20 3.32 1up4H1 HIS 344 HD2 0.12 0.10 -0.27 -0.04 6.97 6.87 1up4H1 HIS 344 HE1 0.04 -0.03 -0.04 -0.04 7.75 7.68 1up4H1 THR 345 H 0.07 0.13 0.17 -0.55 8.28 8.11 1up4H1 THR 345 HA 0.10 0.14 0.80 -0.75 4.39 4.68 1up4H1 THR 345 HB 0.07 -0.01 0.12 -0.04 4.32 4.46 1up4H1 THR 345 HG23 0.05 0.05 -0.06 -0.04 1.22 1.22 1up4H1 LEU 346 H 0.09 0.31 0.25 -0.55 8.37 8.47 1up4H1 LEU 346 HA 0.06 0.07 0.77 -0.75 4.35 4.50 1up4H1 LEU 346 HB2 0.12 0.12 0.12 -0.04 1.64 1.96 1up4H1 LEU 346 HB3 0.13 0.14 -0.10 -0.04 1.64 1.77 1up4H1 LEU 346 HG 0.10 -0.03 -0.02 -0.04 1.64 1.65 1up4H1 LEU 346 HD13 0.15 0.01 -0.21 -0.04 0.93 0.84 1up4H1 LEU 346 HD23 0.31 -0.01 -0.13 -0.04 0.89 1.02 1up4H1 SER 347 H 0.03 0.08 0.13 -0.55 8.46 8.15 1up4H1 SER 347 HA 0.02 0.16 0.62 -0.75 4.49 4.54 1up4H1 SER 347 HB2 0.02 -0.02 0.14 -0.04 3.95 4.04 1up4H1 SER 347 HB3 0.01 -0.06 -0.03 -0.04 3.93 3.81 1up4H1 GLN 348 H 0.02 0.32 0.47 -0.55 8.47 8.73 1up4H1 GLN 348 HA 0.08 0.15 0.82 -0.75 4.36 4.65 1up4H1 GLN 348 HB2 0.01 0.19 0.06 -0.04 2.15 2.37 1up4H1 GLN 348 HB3 0.08 -0.15 0.09 -0.04 2.02 1.99 1up4H1 GLN 348 HG2 0.11 0.08 -0.06 -0.04 2.40 2.49 1up4H1 GLN 348 HG3 0.08 0.20 -0.16 -0.04 2.39 2.46 1up4H1 GLN 348 HE21 0.21 0.40 0.18 -0.04 6.97 7.72 1up4H1 GLN 348 HE22 0.10 -0.04 -0.04 -0.04 7.69 7.67 1up4H1 GLY 349 H -0.00 0.04 0.26 -0.55 8.43 8.18 1up4H1 GLY 349 HA2 -0.02 0.00 0.38 -0.51 4.01 3.86 1up4H1 GLY 349 HA3 -0.00 0.15 0.83 -0.51 4.01 4.47 1up4H1 LYS 350 H -0.04 0.16 0.16 -0.55 8.42 8.15 1up4H1 LYS 350 HA -0.10 -0.07 0.57 -0.75 4.32 3.96 1up4H1 LYS 350 HB2 -0.05 0.02 0.09 -0.04 1.87 1.88 1up4H1 LYS 350 HB3 -0.08 0.13 -0.02 -0.04 1.79 1.78 1up4H1 LYS 350 HG2 -0.04 0.03 -0.04 -0.04 1.46 1.37 1up4H1 LYS 350 HG3 -0.04 -0.08 -0.09 -0.04 1.46 1.22 1up4H1 LYS 350 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 1up4H1 LYS 350 HD3 -0.03 0.03 -0.01 -0.04 1.68 1.63 1up4H1 LYS 350 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1up4H1 LYS 350 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1up4H1 GLY 351 H -0.19 0.03 0.12 -0.55 8.43 7.84 1up4H1 GLY 351 HA2 -0.47 0.16 0.72 -0.51 4.01 3.91 1up4H1 GLY 351 HA3 -0.44 0.02 0.25 -0.51 4.01 3.33 1up4H1 ASP 352 H 0.20 0.14 0.10 -0.55 8.40 8.28 1up4H1 ASP 352 HA -0.10 0.13 0.48 -0.75 4.63 4.38 1up4H1 ASP 352 HB2 0.08 0.15 0.14 -0.04 2.71 3.03 1up4H1 ASP 352 HB3 0.04 -0.17 0.11 -0.04 2.70 2.64 1up4H1 HIS 353 H -0.22 0.22 0.17 -0.55 8.41 8.04 1up4H1 HIS 353 HA 0.02 0.11 0.36 -0.75 4.63 4.37 1up4H1 HIS 353 HB2 0.05 0.01 0.08 -0.04 3.26 3.37 1up4H1 HIS 353 HB3 0.03 0.04 0.02 -0.04 3.20 3.25 1up4H1 HIS 353 HD2 0.02 0.02 0.04 -0.04 6.97 7.01 1up4H1 HIS 353 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 1up4H1 PHE 354 H 0.22 0.10 -0.22 -0.55 8.34 7.89 1up4H1 PHE 354 HA 0.04 0.12 0.41 -0.75 4.62 4.44 1up4H1 PHE 354 HB2 0.02 0.06 0.08 -0.04 3.15 3.26 1up4H1 PHE 354 HB3 -0.06 -0.04 0.05 -0.04 3.06 2.97 1up4H1 PHE 354 HD2 0.02 -0.02 -0.13 -0.04 7.28 7.12 1up4H1 PHE 354 HE2 0.26 0.01 -0.06 -0.04 7.38 7.55 1up4H1 PHE 354 HZ 0.39 0.03 -0.05 -0.04 7.32 7.66 1up4H1 ALA 355 H -0.02 0.08 -0.20 -0.55 8.40 7.71 1up4H1 ALA 355 HA -1.04 0.06 0.36 -0.75 4.34 2.97 1up4H1 ALA 355 HB3 -0.43 0.05 0.04 -0.04 1.41 1.02 1up4H1 LEU 356 H -0.00 0.50 -0.27 -0.55 8.37 8.04 1up4H1 LEU 356 HA -0.02 -0.05 0.29 -0.75 4.35 3.81 1up4H1 LEU 356 HB2 0.09 0.08 0.06 -0.04 1.64 1.82 1up4H1 LEU 356 HB3 0.14 0.02 -0.07 -0.04 1.64 1.70 1up4H1 LEU 356 HG -0.11 0.00 -0.04 -0.04 1.64 1.45 1up4H1 LEU 356 HD13 -0.05 -0.01 -0.18 -0.04 0.93 0.65 1up4H1 LEU 356 HD23 0.07 0.01 -0.13 -0.04 0.89 0.79 1up4H1 SER 357 H -0.07 0.46 -0.26 -0.55 8.46 8.05 1up4H1 SER 357 HA -0.02 0.01 0.44 -0.75 4.49 4.16 1up4H1 SER 357 HB2 -0.28 -0.02 0.08 -0.04 3.95 3.68 1up4H1 SER 357 HB3 -0.17 0.02 0.14 -0.04 3.93 3.88 1up4H1 PHE 358 H -0.06 0.32 -0.17 -0.55 8.34 7.88 1up4H1 PHE 358 HA -0.08 0.07 0.58 -0.75 4.62 4.44 1up4H1 PHE 358 HB2 0.08 0.10 0.16 -0.04 3.15 3.45 1up4H1 PHE 358 HB3 -0.13 -0.06 0.04 -0.04 3.06 2.87 1up4H1 PHE 358 HD2 -0.34 0.06 0.05 -0.04 7.28 7.01 1up4H1 PHE 358 HE2 -0.71 0.01 -0.05 -0.04 7.38 6.58 1up4H1 PHE 358 HZ -0.02 0.03 -0.06 -0.04 7.32 7.22 1up4H1 ILE 359 H 0.14 0.52 -0.01 -0.55 8.25 8.35 1up4H1 ILE 359 HA 0.13 -0.03 0.28 -0.75 4.18 3.81 1up4H1 ILE 359 HB 0.02 0.01 0.11 -0.04 1.89 1.98 1up4H1 ILE 359 HG12 0.25 -0.08 0.06 -0.04 1.49 1.68 1up4H1 ILE 359 HG13 0.21 0.38 0.09 -0.04 1.21 1.86 1up4H1 ILE 359 HG23 0.16 -0.02 -0.13 -0.04 0.93 0.91 1up4H1 ILE 359 HD13 0.24 -0.03 -0.18 -0.04 0.88 0.87 1up4H1 HIS 360 H 0.07 0.63 0.00 -0.55 8.41 8.57 1up4H1 HIS 360 HA 0.21 -0.04 0.46 -0.75 4.63 4.50 1up4H1 HIS 360 HB2 0.04 0.16 0.16 -0.04 3.26 3.57 1up4H1 HIS 360 HB3 0.07 -0.01 -0.03 -0.04 3.20 3.19 1up4H1 HIS 360 HD2 0.02 -0.01 -0.09 -0.04 6.97 6.85 1up4H1 HIS 360 HE1 -0.06 -0.03 0.06 -0.04 7.75 7.68 1up4H1 ALA 361 H 0.09 0.42 -0.16 -0.55 8.40 8.20 1up4H1 ALA 361 HA 0.05 0.01 0.40 -0.75 4.34 4.04 1up4H1 ALA 361 HB3 -0.02 0.01 0.21 -0.04 1.41 1.57 1up4H1 VAL 362 H 0.05 0.48 -0.06 -0.55 8.24 8.16 1up4H1 VAL 362 HA 0.03 0.18 0.64 -0.75 4.13 4.23 1up4H1 VAL 362 HB -0.18 -0.07 0.10 -0.04 2.12 1.93 1up4H1 VAL 362 HG13 0.02 0.05 0.08 -0.04 0.97 1.08 1up4H1 VAL 362 HG23 0.14 -0.03 -0.08 -0.04 0.95 0.93 1up4H1 LYS 363 H 0.02 0.57 -0.11 -0.55 8.42 8.34 1up4H1 LYS 363 HA -0.09 -0.05 0.53 -0.75 4.32 3.96 1up4H1 LYS 363 HB2 -0.28 -0.01 0.12 -0.04 1.87 1.65 1up4H1 LYS 363 HB3 -0.29 0.14 0.18 -0.04 1.79 1.78 1up4H1 LYS 363 HG2 -1.05 -0.01 0.07 -0.04 1.46 0.43 1up4H1 LYS 363 HG3 -0.30 -0.08 0.16 -0.04 1.46 1.20 1up4H1 LYS 363 HD2 -0.84 0.01 0.04 -0.04 1.69 0.86 1up4H1 LYS 363 HD3 -0.48 -0.05 0.08 -0.04 1.68 1.18 1up4H1 LYS 363 HE2 -0.08 -0.04 0.09 -0.04 2.99 2.91 1up4H1 LYS 363 HE3 -0.13 0.02 0.07 -0.04 2.99 2.91 1up4H1 TYR 365 HA 0.05 -0.07 0.32 -0.75 4.56 4.11 1up4H1 TYR 365 HB2 0.01 0.06 -0.07 -0.04 3.06 3.01 1up4H1 TYR 365 HB3 -0.06 0.04 0.17 -0.04 2.98 3.10 1up4H1 TYR 365 HD2 0.09 0.22 -0.05 -0.04 7.15 7.37 1up4H1 TYR 365 HE2 0.25 -0.03 -0.13 -0.04 6.85 6.90 1up4H1 GLU 366 H -0.02 0.67 -0.94 -0.55 8.60 7.76 1up4H1 GLU 366 HA -0.72 -0.05 0.35 -0.75 4.29 3.13 1up4H1 GLU 366 HB2 -0.16 0.16 0.24 -0.04 2.09 2.29 1up4H1 GLU 366 HB3 -0.38 -0.10 0.04 -0.04 1.99 1.51 1up4H1 GLU 366 HG2 -0.78 -0.12 0.02 -0.04 2.34 1.42 1up4H1 GLU 366 HG3 0.02 0.29 0.02 -0.04 2.34 2.63 1up4H1 ARG 367 H -0.06 0.65 0.22 -0.55 8.46 8.72 1up4H1 ARG 367 HA -0.02 0.02 0.47 -0.75 4.34 4.06 1up4H1 ARG 367 HB2 0.06 0.03 -0.01 -0.04 1.90 1.94 1up4H1 ARG 367 HB3 0.19 -0.02 0.06 -0.04 1.80 1.98 1up4H1 ARG 367 HG2 0.02 -0.08 0.07 -0.04 1.67 1.64 1up4H1 ARG 367 HG3 -0.01 0.15 0.09 -0.04 1.67 1.87 1up4H1 ARG 367 HD2 0.26 -0.00 -0.01 -0.04 3.22 3.42 1up4H1 ARG 367 HD3 0.11 -0.02 0.00 -0.04 3.22 3.27 1up4H1 LEU 368 H -0.03 0.24 -0.24 -0.55 8.37 7.79 1up4H1 LEU 368 HA 0.02 0.02 0.45 -0.75 4.35 4.08 1up4H1 LEU 368 HB2 0.01 0.16 0.10 -0.04 1.64 1.87 1up4H1 LEU 368 HB3 0.04 -0.04 -0.06 -0.04 1.64 1.54 1up4H1 LEU 368 HG 0.03 -0.03 -0.04 -0.04 1.64 1.55 1up4H1 LEU 368 HD13 0.06 0.05 -0.04 -0.04 0.93 0.95 1up4H1 LEU 368 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.81 1up4H1 THR 369 H -0.12 0.59 -0.25 -0.55 8.28 7.96 1up4H1 THR 369 HA 0.14 -0.01 0.41 -0.75 4.39 4.17 1up4H1 THR 369 HB 0.13 0.17 0.15 -0.04 4.32 4.73 1up4H1 THR 369 HG23 0.10 -0.03 -0.07 -0.04 1.22 1.17 1up4H1 ILE 370 H -0.02 0.50 -0.07 -0.55 8.25 8.11 1up4H1 ILE 370 HA -0.32 0.00 0.44 -0.75 4.18 3.54 1up4H1 ILE 370 HB -0.38 0.07 0.15 -0.04 1.89 1.69 1up4H1 ILE 370 HG12 -1.01 -0.06 0.01 -0.04 1.49 0.40 1up4H1 ILE 370 HG13 -0.06 0.01 0.04 -0.04 1.21 1.16 1up4H1 ILE 370 HG23 -0.75 -0.00 -0.14 -0.04 0.93 0.00 1up4H1 ILE 370 HD13 0.08 0.02 -0.11 -0.04 0.88 0.83 1up4H1 GLU 371 H -0.10 0.68 -0.15 -0.55 8.60 8.49 1up4H1 GLU 371 HA -0.05 0.01 0.42 -0.75 4.29 3.92 1up4H1 GLU 371 HB2 0.00 0.20 0.19 -0.04 2.09 2.44 1up4H1 GLU 371 HB3 0.02 -0.06 -0.05 -0.04 1.99 1.86 1up4H1 GLU 371 HG2 0.05 -0.05 0.00 -0.04 2.34 2.30 1up4H1 GLU 371 HG3 0.05 -0.02 0.03 -0.04 2.34 2.37 1up4H1 ALA 372 H 0.03 0.59 -0.26 -0.55 8.40 8.22 1up4H1 ALA 372 HA 0.03 -0.10 0.37 -0.75 4.34 3.89 1up4H1 ALA 372 HB3 0.10 0.08 -0.09 -0.04 1.41 1.45 1up4H1 TYR 373 H 0.10 0.50 -0.21 -0.55 8.29 8.12 1up4H1 TYR 373 HA -0.02 -0.00 0.45 -0.75 4.56 4.23 1up4H1 TYR 373 HB2 0.04 -0.03 0.07 -0.04 3.06 3.10 1up4H1 TYR 373 HB3 -0.19 0.13 0.19 -0.04 2.98 3.07 1up4H1 TYR 373 HD2 -0.17 0.01 -0.03 -0.04 7.15 6.92 1up4H1 TYR 373 HE2 0.06 0.01 -0.06 -0.04 6.85 6.82 1up4H1 LEU 374 H -0.06 0.66 -0.02 -0.55 8.37 8.40 1up4H1 LEU 374 HA -0.36 0.03 0.34 -0.75 4.35 3.61 1up4H1 LEU 374 HB2 -0.04 0.04 0.12 -0.04 1.64 1.73 1up4H1 LEU 374 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.57 1up4H1 LEU 374 HG 0.05 0.09 0.02 -0.04 1.64 1.77 1up4H1 LEU 374 HD13 0.10 -0.02 -0.05 -0.04 0.93 0.92 1up4H1 LEU 374 HD23 0.17 -0.01 -0.04 -0.04 0.89 0.97 1up4H1 LYS 375 H -0.07 0.43 -0.28 -0.55 8.42 7.93 1up4H1 LYS 375 HA -0.06 0.13 0.70 -0.75 4.32 4.34 1up4H1 LYS 375 HB2 -0.02 0.05 0.06 -0.04 1.87 1.92 1up4H1 LYS 375 HB3 -0.02 -0.09 0.10 -0.04 1.79 1.74 1up4H1 LYS 375 HG2 -0.02 0.03 -0.09 -0.04 1.46 1.34 1up4H1 LYS 375 HG3 -0.00 0.07 0.00 -0.04 1.46 1.48 1up4H1 LYS 375 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.58 1up4H1 LYS 375 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1up4H1 LYS 375 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1up4H1 LYS 375 HE3 0.02 0.03 -0.02 -0.04 2.99 2.97 1up4H1 ARG 376 H -0.16 0.35 -0.55 -0.55 8.46 7.54 1up4H1 ARG 376 HA -0.08 0.06 0.39 -0.75 4.34 3.96 1up4H1 ARG 376 HB2 -0.10 0.03 -0.28 -0.04 1.90 1.51 1up4H1 ARG 376 HB3 -0.05 -0.16 0.33 -0.04 1.80 1.89 1up4H1 ARG 376 HG2 -0.04 0.14 0.23 -0.04 1.67 1.96 1up4H1 ARG 376 HG3 -0.10 0.01 0.17 -0.04 1.67 1.72 1up4H1 ARG 376 HD2 -0.10 -0.06 0.01 -0.04 3.22 3.03 1up4H1 ARG 376 HD3 -0.08 -0.06 0.07 -0.04 3.22 3.11 1up4H1 SER 377 H -0.00 0.61 0.01 -0.55 8.46 8.53 1up4H1 SER 377 HA 0.01 0.23 0.78 -0.75 4.49 4.76 1up4H1 SER 377 HB2 0.00 0.21 -0.10 -0.04 3.95 4.02 1up4H1 SER 377 HB3 0.01 0.06 0.04 -0.04 3.93 4.00 1up4H1 LYS 378 H 0.02 0.42 0.12 -0.55 8.42 8.42 1up4H1 LYS 378 HA 0.05 0.10 0.46 -0.75 4.32 4.18 1up4H1 LYS 378 HB2 0.02 0.10 0.08 -0.04 1.87 2.03 1up4H1 LYS 378 HB3 0.02 0.01 -0.06 -0.04 1.79 1.72 1up4H1 LYS 378 HG2 0.03 -0.01 -0.05 -0.04 1.46 1.38 1up4H1 LYS 378 HG3 0.04 0.00 -0.04 -0.04 1.46 1.43 1up4H1 LYS 378 HD2 0.02 0.15 -0.07 -0.04 1.69 1.75 1up4H1 LYS 378 HD3 0.02 -0.08 -0.06 -0.04 1.68 1.52 1up4H1 LYS 378 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1up4H1 LYS 378 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.92 1up4H1 LYS 379 H 0.02 0.20 -0.04 -0.55 8.42 8.05 1up4H1 LYS 379 HA 0.02 0.07 0.36 -0.75 4.32 4.02 1up4H1 LYS 379 HB2 0.02 -0.02 0.08 -0.04 1.87 1.90 1up4H1 LYS 379 HB3 0.02 0.06 -0.09 -0.04 1.79 1.73 1up4H1 LYS 379 HG2 0.01 0.02 0.02 -0.04 1.46 1.48 1up4H1 LYS 379 HG3 0.01 -0.02 0.05 -0.04 1.46 1.47 1up4H1 LYS 379 HD2 0.01 0.01 0.01 -0.04 1.69 1.69 1up4H1 LYS 379 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 1up4H1 LYS 379 HE2 0.01 0.01 0.04 -0.04 2.99 3.00 1up4H1 LYS 379 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 1up4H1 LEU 380 H 0.03 0.10 -0.33 -0.55 8.37 7.63 1up4H1 LEU 380 HA 0.04 0.06 0.32 -0.75 4.35 4.01 1up4H1 LEU 380 HB2 0.04 0.09 0.05 -0.04 1.64 1.77 1up4H1 LEU 380 HB3 0.04 0.06 -0.03 -0.04 1.64 1.67 1up4H1 LEU 380 HG 0.02 -0.06 -0.02 -0.04 1.64 1.54 1up4H1 LEU 380 HD13 0.02 0.03 -0.12 -0.04 0.93 0.81 1up4H1 LEU 380 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.79 1up4H1 ALA 381 H 0.07 0.36 -0.37 -0.55 8.40 7.92 1up4H1 ALA 381 HA 0.22 0.04 0.46 -0.75 4.34 4.31 1up4H1 ALA 381 HB3 0.20 0.05 0.08 -0.04 1.41 1.70 1up4H1 LEU 382 H 0.05 0.52 -0.10 -0.55 8.37 8.29 1up4H1 LEU 382 HA -0.03 0.01 0.43 -0.75 4.35 4.01 1up4H1 LEU 382 HB2 0.02 0.17 0.19 -0.04 1.64 1.98 1up4H1 LEU 382 HB3 0.00 0.01 -0.09 -0.04 1.64 1.52 1up4H1 LEU 382 HG -0.01 -0.04 -0.06 -0.04 1.64 1.49 1up4H1 LEU 382 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.71 1up4H1 LEU 382 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 1up4H1 LYS 383 H 0.03 0.43 -0.14 -0.55 8.42 8.18 1up4H1 LYS 383 HA 0.02 0.00 0.41 -0.75 4.32 4.00 1up4H1 LYS 383 HB2 0.03 -0.01 0.10 -0.04 1.87 1.95 1up4H1 LYS 383 HB3 0.04 0.22 0.14 -0.04 1.79 2.14 1up4H1 LYS 383 HG2 0.03 0.03 -0.11 -0.04 1.46 1.37 1up4H1 LYS 383 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 1up4H1 LYS 383 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 1up4H1 LYS 383 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 1up4H1 LYS 383 HE2 0.03 0.01 -0.04 -0.04 2.99 2.94 1up4H1 LYS 383 HE3 0.03 0.02 -0.05 -0.04 2.99 2.95 1up4H1 ALA 384 H 0.06 0.49 -0.26 -0.55 8.40 8.15 1up4H1 ALA 384 HA 0.09 0.02 0.36 -0.75 4.34 4.05 1up4H1 ALA 384 HB3 0.15 0.03 -0.10 -0.04 1.41 1.46 1up4H1 LEU 385 H -0.11 0.69 -0.01 -0.55 8.37 8.39 1up4H1 LEU 385 HA -0.31 -0.05 0.47 -0.75 4.35 3.70 1up4H1 LEU 385 HB2 -0.34 0.18 0.19 -0.04 1.64 1.63 1up4H1 LEU 385 HB3 -0.17 0.03 0.10 -0.04 1.64 1.56 1up4H1 LEU 385 HG -0.27 -0.01 0.01 -0.04 1.64 1.33 1up4H1 LEU 385 HD13 -1.07 -0.01 0.03 -0.04 0.93 -0.16 1up4H1 LEU 385 HD23 -0.20 -0.01 -0.04 -0.04 0.89 0.60 1up4H1 LEU 386 H -0.04 0.70 -0.11 -0.55 8.37 8.38 1up4H1 LEU 386 HA -0.02 0.09 0.44 -0.75 4.35 4.10 1up4H1 LEU 386 HB2 0.00 0.10 0.09 -0.04 1.64 1.80 1up4H1 LEU 386 HB3 0.00 -0.07 0.04 -0.04 1.64 1.57 1up4H1 LEU 386 HG -0.03 0.08 0.03 -0.04 1.64 1.68 1up4H1 LEU 386 HD13 -0.01 -0.04 -0.08 -0.04 0.93 0.76 1up4H1 LEU 386 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 1up4H1 SER 387 H 0.08 0.38 -0.49 -0.55 8.46 7.88 1up4H1 SER 387 HA 0.05 0.04 0.43 -0.75 4.49 4.26 1up4H1 SER 387 HB2 0.09 -0.04 0.15 -0.04 3.95 4.10 1up4H1 SER 387 HB3 0.07 -0.02 0.10 -0.04 3.93 4.05 1up4H1 HIS 388 H 0.15 0.32 -0.20 -0.55 8.41 8.13 1up4H1 HIS 388 HA -0.02 0.16 0.57 -0.75 4.63 4.59 1up4H1 HIS 388 HB2 -0.23 0.09 0.10 -0.04 3.26 3.17 1up4H1 HIS 388 HB3 -0.15 -0.04 0.08 -0.04 3.20 3.04 1up4H1 HIS 388 HD2 -2.35 0.06 -0.06 -0.04 6.97 4.58 1up4H1 HIS 388 HE1 0.00 0.05 0.01 -0.04 7.75 7.77 1up4H1 PRO 389 HA 0.09 0.12 0.41 -0.51 4.44 4.54 1up4H1 PRO 389 HB2 0.39 -0.05 0.05 -0.04 2.28 2.63 1up4H1 PRO 389 HB3 0.20 0.04 0.12 -0.04 2.02 2.34 1up4H1 PRO 389 HG2 0.07 -0.02 0.09 -0.04 2.03 2.12 1up4H1 PRO 389 HG3 0.02 0.09 0.12 -0.04 2.03 2.21 1up4H1 PRO 389 HD2 -0.77 -0.04 0.20 -0.04 3.68 3.03 1up4H1 PRO 389 HD3 -0.18 0.39 0.26 -0.04 3.65 4.08 1up4H1 LEU 390 H 0.78 -0.04 -0.45 -0.55 8.37 8.11 1up4H1 LEU 390 HA 0.02 0.29 0.87 -0.75 4.35 4.78 1up4H1 LEU 390 HB2 -0.25 -0.18 0.06 -0.04 1.64 1.23 1up4H1 LEU 390 HB3 -0.14 -0.01 0.22 -0.04 1.64 1.67 1up4H1 LEU 390 HG -0.13 -0.09 -0.17 -0.04 1.64 1.20 1up4H1 LEU 390 HD13 -0.54 -0.04 -0.14 -0.04 0.93 0.16 1up4H1 LEU 390 HD23 -0.08 0.07 -0.02 -0.04 0.89 0.81 1up4H1 GLY 391 H 0.06 0.70 -0.24 -0.55 8.43 8.40 1up4H1 GLY 391 HA2 -0.13 -0.09 0.49 -0.51 4.01 3.77 1up4H1 GLY 391 HA3 -0.05 0.27 0.38 -0.51 4.01 4.10 1up4H1 PRO 392 HA -0.06 0.11 0.55 -0.51 4.44 4.53 1up4H1 PRO 392 HB2 -0.11 0.01 -0.12 -0.04 2.28 2.03 1up4H1 PRO 392 HB3 -0.16 0.03 -0.02 -0.04 2.02 1.82 1up4H1 PRO 392 HG2 -0.10 -0.01 -0.10 -0.04 2.03 1.78 1up4H1 PRO 392 HG3 -0.17 -0.02 -0.03 -0.04 2.03 1.78 1up4H1 PRO 392 HD2 -0.12 0.33 0.04 -0.04 3.68 3.89 1up4H1 PRO 392 HD3 -0.16 0.05 0.14 -0.04 3.65 3.64 1up4H1 ASP 393 H -0.03 0.15 0.16 -0.55 8.40 8.12 1up4H1 ASP 393 HA -0.02 0.20 0.71 -0.75 4.63 4.76 1up4H1 ASP 393 HB2 -0.02 0.01 0.13 -0.04 2.71 2.80 1up4H1 ASP 393 HB3 -0.01 -0.17 0.05 -0.04 2.70 2.53 1up4H1 VAL 394 H -0.01 0.23 0.14 -0.55 8.24 8.04 1up4H1 VAL 394 HA -0.02 0.08 0.36 -0.75 4.13 3.80 1up4H1 VAL 394 HB -0.01 -0.03 0.12 -0.04 2.12 2.16 1up4H1 VAL 394 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 1up4H1 VAL 394 HG23 -0.01 0.03 0.09 -0.04 0.95 1.02 1up4H1 GLU 395 H -0.01 0.09 -0.27 -0.55 8.60 7.87 1up4H1 GLU 395 HA -0.00 0.07 0.37 -0.75 4.29 3.98 1up4H1 GLU 395 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 1up4H1 GLU 395 HB3 0.00 -0.02 0.08 -0.04 1.99 2.01 1up4H1 GLU 395 HG2 -0.00 -0.09 -0.03 -0.04 2.34 2.18 1up4H1 GLU 395 HG3 0.01 0.08 -0.26 -0.04 2.34 2.13 1up4H1 ASP 396 H -0.03 0.53 -0.31 -0.55 8.40 8.04 1up4H1 ASP 396 HA -0.00 0.16 0.85 -0.75 4.63 4.87 1up4H1 ASP 396 HB2 -0.05 0.03 0.10 -0.04 2.71 2.75 1up4H1 ASP 396 HB3 -0.11 -0.01 0.08 -0.04 2.70 2.62 1up4H1 ALA 397 H -0.06 0.35 -0.09 -0.55 8.40 8.06 1up4H1 ALA 397 HA -0.15 0.06 0.22 -0.75 4.34 3.72 1up4H1 ALA 397 HB3 -0.06 0.04 0.00 -0.04 1.41 1.35 1up4H1 LYS 398 H -0.04 0.22 -0.12 -0.55 8.42 7.93 1up4H1 LYS 398 HA -0.02 0.04 0.32 -0.75 4.32 3.91 1up4H1 LYS 398 HB2 -0.01 0.06 0.09 -0.04 1.87 1.97 1up4H1 LYS 398 HB3 -0.01 0.04 -0.04 -0.04 1.79 1.74 1up4H1 LYS 398 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.41 1up4H1 LYS 398 HG3 -0.01 -0.00 0.01 -0.04 1.46 1.42 1up4H1 LYS 398 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1up4H1 LYS 398 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1up4H1 LYS 398 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1up4H1 LYS 398 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 1up4H1 ASP 399 H -0.03 0.16 -0.18 -0.55 8.40 7.81 1up4H1 ASP 399 HA 0.02 0.03 0.47 -0.75 4.63 4.40 1up4H1 ASP 399 HB2 0.04 0.08 0.11 -0.04 2.71 2.90 1up4H1 ASP 399 HB3 0.16 0.04 -0.03 -0.04 2.70 2.82 1up4H1 LEU 400 H -0.26 0.57 -0.15 -0.55 8.37 7.98 1up4H1 LEU 400 HA -0.35 0.03 0.39 -0.75 4.35 3.67 1up4H1 LEU 400 HB2 -1.03 0.03 0.06 -0.04 1.64 0.66 1up4H1 LEU 400 HB3 -0.34 0.08 0.11 -0.04 1.64 1.45 1up4H1 LEU 400 HG -0.17 -0.03 -0.23 -0.04 1.64 1.17 1up4H1 LEU 400 HD13 -0.12 -0.01 -0.09 -0.04 0.93 0.67 1up4H1 LEU 400 HD23 -0.23 0.00 -0.04 -0.04 0.89 0.58 1up4H1 LEU 401 H -0.09 0.67 -0.05 -0.55 8.37 8.35 1up4H1 LEU 401 HA 0.04 0.01 0.34 -0.75 4.35 3.99 1up4H1 LEU 401 HB2 -0.01 0.04 0.07 -0.04 1.64 1.70 1up4H1 LEU 401 HB3 0.01 0.06 0.10 -0.04 1.64 1.77 1up4H1 LEU 401 HG 0.07 -0.03 -0.19 -0.04 1.64 1.45 1up4H1 LEU 401 HD13 0.22 -0.01 -0.03 -0.04 0.93 1.07 1up4H1 LEU 401 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.81 1up4H1 GLU 402 H 0.00 0.56 -0.15 -0.55 8.60 8.46 1up4H1 GLU 402 HA 0.03 -0.03 0.34 -0.75 4.29 3.88 1up4H1 GLU 403 H 0.04 0.51 -0.29 -0.55 8.60 8.31 1up4H1 GLU 403 HA 0.06 -0.01 0.49 -0.75 4.29 4.07 1up4H1 GLU 403 HB2 0.13 0.06 0.12 -0.04 2.09 2.36 1up4H1 GLU 403 HB3 0.10 0.16 0.15 -0.04 1.99 2.36 1up4H1 GLU 403 HG2 0.11 -0.02 -0.09 -0.04 2.34 2.30 1up4H1 GLU 403 HG3 0.07 -0.07 0.06 -0.04 2.34 2.37 1up4H1 ILE 404 H 0.05 0.56 -0.07 -0.55 8.25 8.24 1up4H1 ILE 404 HA 0.05 0.01 0.42 -0.75 4.18 3.91 1up4H1 ILE 404 HB 0.11 0.11 0.16 -0.04 1.89 2.23 1up4H1 ILE 404 HG12 0.08 -0.04 -0.03 -0.04 1.49 1.47 1up4H1 ILE 404 HG13 0.07 0.04 -0.02 -0.04 1.21 1.26 1up4H1 ILE 404 HG23 0.08 -0.02 -0.20 -0.04 0.93 0.74 1up4H1 ILE 404 HD13 0.16 -0.02 -0.10 -0.04 0.88 0.89 1up4H1 LEU 405 H 0.05 0.65 -0.06 -0.55 8.37 8.47 1up4H1 LEU 405 HA 0.03 0.04 0.32 -0.75 4.35 3.99 1up4H1 LEU 405 HB2 0.04 0.06 0.08 -0.04 1.64 1.77 1up4H1 LEU 405 HB3 0.03 -0.02 -0.00 -0.04 1.64 1.61 1up4H1 LEU 405 HG 0.07 0.22 0.01 -0.04 1.64 1.90 1up4H1 LEU 405 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.83 1up4H1 LEU 405 HD23 0.04 -0.02 -0.14 -0.04 0.89 0.73 1up4H1 GLU 406 H 0.03 0.53 -0.18 -0.55 8.60 8.44 1up4H1 GLU 406 HA 0.02 0.02 0.51 -0.75 4.29 4.09 1up4H1 GLU 406 HB2 0.03 0.14 0.20 -0.04 2.09 2.42 1up4H1 GLU 406 HB3 0.02 -0.05 0.03 -0.04 1.99 1.95 1up4H1 GLU 406 HG2 0.02 -0.04 0.06 -0.04 2.34 2.34 1up4H1 GLU 406 HG3 0.02 0.07 0.07 -0.04 2.34 2.47 1up4H1 ALA 407 H 0.04 0.49 -0.21 -0.55 8.40 8.17 1up4H1 ALA 407 HA 0.03 -0.02 0.35 -0.75 4.34 3.95 1up4H1 ALA 407 HB3 0.03 0.03 0.12 -0.04 1.41 1.54 1up4H1 ASN 408 H 0.04 0.42 -0.38 -0.55 8.53 8.07 1up4H1 ASN 408 HA 0.14 0.08 0.74 -0.75 4.76 4.97 1up4H1 ASN 408 HB2 0.02 0.12 0.04 -0.04 2.88 3.02 1up4H1 ASN 408 HB3 0.05 -0.10 0.12 -0.04 2.79 2.81 1up4H1 ASN 408 HD21 -0.01 -0.11 -0.06 -0.04 7.03 6.80 1up4H1 ASN 408 HD22 0.01 0.39 0.02 -0.04 7.74 8.12 1up4H1 ARG 409 H 0.04 0.40 -0.41 -0.55 8.46 7.94 1up4H1 ARG 409 HA 0.02 0.14 0.43 -0.75 4.34 4.18 1up4H1 ARG 409 HB2 0.01 0.19 0.16 -0.04 1.90 2.22 1up4H1 ARG 409 HB3 -0.01 -0.08 -0.04 -0.04 1.80 1.62 1up4H1 GLU 410 H -0.01 0.11 -0.30 -0.55 8.60 7.85 1up4H1 GLU 410 HA -0.15 0.09 0.35 -0.75 4.29 3.83 1up4H1 GLU 410 HB2 -0.19 0.00 0.06 -0.04 2.09 1.92 1up4H1 GLU 410 HB3 -0.73 -0.02 -0.01 -0.04 1.99 1.18 1up4H1 GLU 410 HG2 -0.22 -0.04 0.05 -0.04 2.34 2.09 1up4H1 GLU 410 HG3 -0.14 0.04 0.03 -0.04 2.34 2.23 1up4H1 TYR 411 H 0.07 0.62 -0.30 -0.55 8.29 8.12 1up4H1 TYR 411 HA -0.03 0.14 0.99 -0.75 4.56 4.90 1up4H1 TYR 411 HB2 -0.05 0.09 0.06 -0.04 3.06 3.12 1up4H1 TYR 411 HB3 -0.06 0.04 0.08 -0.04 2.98 2.99 1up4H1 TYR 411 HD2 -0.04 0.06 -0.01 -0.04 7.15 7.12 1up4H1 TYR 411 HE2 -0.02 -0.04 0.02 -0.04 6.85 6.76 1up4H1 VAL 412 H 0.06 0.47 0.10 -0.55 8.24 8.33 1up4H1 VAL 412 HA 0.07 0.09 0.76 -0.75 4.13 4.30 1up4H1 VAL 412 HB 0.04 0.16 -0.05 -0.04 2.12 2.22 1up4H1 VAL 412 HG13 0.01 -0.01 -0.29 -0.04 0.97 0.64 1up4H1 VAL 412 HG23 0.02 -0.03 -0.30 -0.04 0.95 0.60 1up4H1 LYS 413 H 0.04 0.23 0.09 -0.55 8.42 8.22 1up4H1 LYS 413 HA 0.02 0.15 0.80 -0.75 4.32 4.53 1up4H1 LYS 413 HB2 0.00 0.03 -0.06 -0.04 1.87 1.80 1up4H1 LYS 413 HB3 0.00 -0.02 0.08 -0.04 1.79 1.82 1up4H1 LEU 414 H 0.02 0.19 0.03 -0.55 8.37 8.07 1up4H1 LEU 414 HA 0.01 0.27 0.80 -0.75 4.35 4.67 1up4H1 LEU 414 HB2 0.03 -0.01 -0.06 -0.04 1.64 1.57 1up4H1 LEU 414 HB3 0.03 -0.12 -0.29 -0.04 1.64 1.22 1up4H1 LEU 414 HG 0.03 -0.02 -0.48 -0.04 1.64 1.13 1up4H1 LEU 414 HD13 0.05 0.06 -0.35 -0.04 0.93 0.66 1up4H1 LEU 414 HD23 0.06 -0.01 -0.21 -0.04 0.89 0.69 1up4H1 GLY 415 H -0.00 0.88 0.22 -0.55 8.43 8.98 1up4H1 GLY 415 HA2 0.00 0.17 0.37 -0.51 4.01 4.04 1up4H1 GLY 415 HA3 -0.00 0.13 0.24 -0.51 4.01 3.86