============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 4 0.840 46.706 114.093 103.600 -99.200 -91.000 TRP 40 1.040 33.467 93.471 95.487 -99.200 -91.000 TRP6 40 1.020 33.997 94.308 93.354 -99.200 -91.000 TYR 47 0.840 26.635 85.445 104.435 -99.200 -91.000 TYR 57 0.840 38.077 77.504 95.936 -99.200 -91.000 PHE 58 1.000 32.686 71.778 92.555 -99.200 -91.000 HIS 61 0.900 38.043 76.098 91.075 -99.200 -91.000 PHE 64 1.000 35.315 84.404 85.966 -99.200 -91.000 HIS 85 0.900 44.087 91.414 81.874 -99.200 -91.000 TYR 89 0.840 38.008 89.550 95.799 -99.200 -91.000 HIS 94 0.900 32.514 90.888 102.139 -99.200 -91.000 TYR 97 0.840 31.767 85.386 90.491 -99.200 -91.000 TYR 98 0.840 38.477 91.871 90.249 -99.200 -91.000 PHE 150 1.000 47.406 84.736 108.843 -99.200 -91.000 TYR 152 0.840 46.288 73.977 110.754 -99.200 -91.000 HIS 154 0.900 40.212 83.096 109.632 -99.200 -91.000 PHE 158 1.000 36.441 83.720 114.150 -99.200 -91.000 TYR 185 0.840 26.962 79.844 97.762 -99.200 -91.000 HIS 189 0.900 23.962 81.765 100.106 -99.200 -91.000 TYR 190 0.840 26.402 84.145 93.444 -99.200 -91.000 HIS 205 0.900 26.069 106.435 89.468 -99.200 -91.000 HIS 215 0.900 22.952 94.497 79.676 -99.200 -91.000 PHE 216 1.000 24.083 93.022 86.542 -99.200 -91.000 TYR 223 0.840 15.109 85.098 93.955 -99.200 -91.000 PHE 236 1.000 39.067 85.081 119.788 -99.200 -91.000 HIS 243 0.900 49.896 70.016 111.085 -99.200 -91.000 HIS 252 0.900 54.719 80.073 107.903 -99.200 -91.000 TRP 262 1.040 33.818 93.528 107.739 -99.200 -91.000 TRP6 262 1.020 35.512 93.862 106.114 -99.200 -91.000 HIS 264 0.900 33.725 98.881 117.973 -99.200 -91.000 HIS 279 0.900 55.439 96.092 106.864 -99.200 -91.000 TYR 280 0.840 62.889 92.255 109.527 -99.200 -91.000 TYR 284 0.840 60.498 94.943 105.095 -99.200 -91.000 HIS 289 0.900 70.749 102.390 111.862 -99.200 -91.000 PHE 307 1.000 57.578 92.003 112.730 -99.200 -91.000 PHE 310 1.000 46.522 88.891 111.961 -99.200 -91.000 TYR 314 0.840 36.450 87.202 109.126 -99.200 -91.000 HIS 323 0.900 52.441 84.681 109.417 -99.200 -91.000 PHE 324 1.000 56.426 84.420 115.626 -99.200 -91.000 HIS 328 0.900 65.704 74.297 115.901 -99.200 -91.000 PHE 336 1.000 60.591 89.209 126.419 -99.200 -91.000 TRP 342 1.040 50.258 92.856 120.297 -99.200 -91.000 TRP6 342 1.020 50.063 90.517 120.371 -99.200 -91.000 HIS 368 0.900 44.273 99.147 98.712 -99.200 -91.000 TYR 386 0.840 33.607 100.436 106.158 -99.200 -91.000 TRP 395 1.040 38.350 106.089 105.160 -99.200 -91.000 TRP6 395 1.020 37.408 104.522 106.649 -99.200 -91.000 TYR 414 0.840 38.886 96.151 120.540 -99.200 -91.000 PHE 415 1.000 46.372 93.795 120.481 -99.200 -91.000 TYR 416 0.840 47.186 94.638 130.830 -99.200 -91.000 PHE 425 1.000 52.176 73.390 108.957 -99.200 -91.000 TYR 434 0.840 46.159 79.814 125.370 -99.200 -91.000 PHE 442 1.000 48.965 88.921 133.512 -99.200 -91.000 TRP 443 1.040 53.396 95.025 131.419 -99.200 -91.000 TRP6 443 1.020 54.635 95.253 129.454 -99.200 -91.000 PHE 446 1.000 48.473 99.239 133.412 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nu1A1 THR 1 HA 0.01 -0.08 0.19 -0.75 4.39 3.75 1nu1A1 THR 1 HB 0.01 -0.03 -0.02 -0.04 4.32 4.25 1nu1A1 THR 1 HG23 0.01 0.02 -0.14 -0.04 1.22 1.08 1nu1A1 ALA 2 H 0.01 0.08 0.05 -0.55 8.40 7.99 1nu1A1 ALA 2 HA 0.01 -0.05 0.38 -0.75 4.34 3.92 1nu1A1 ALA 2 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1nu1A1 THR 3 H 0.02 0.03 0.20 -0.55 8.28 7.98 1nu1A1 THR 3 HA 0.05 0.18 0.35 -0.75 4.39 4.22 1nu1A1 THR 3 HB 0.06 0.00 0.17 -0.04 4.32 4.51 1nu1A1 THR 3 HG23 0.02 0.06 0.13 -0.04 1.22 1.39 1nu1A1 TYR 4 H 0.17 0.16 0.15 -0.55 8.29 8.23 1nu1A1 TYR 4 HA 0.01 0.16 0.40 -0.75 4.56 4.38 1nu1A1 TYR 4 HB2 0.01 0.08 0.08 -0.04 3.06 3.20 1nu1A1 TYR 4 HB3 0.01 -0.06 0.15 -0.04 2.98 3.05 1nu1A1 TYR 4 HD2 0.02 -0.02 -0.05 -0.04 7.15 7.06 1nu1A1 TYR 4 HE2 0.03 0.03 -0.07 -0.04 6.85 6.80 1nu1A1 ALA 5 H 0.10 0.09 -0.01 -0.55 8.40 8.03 1nu1A1 ALA 5 HA -0.28 0.11 0.42 -0.75 4.34 3.84 1nu1A1 ALA 5 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 1nu1A1 GLN 6 H -0.03 0.05 -0.19 -0.55 8.47 7.75 1nu1A1 GLN 6 HA -0.04 0.02 0.21 -0.75 4.36 3.80 1nu1A1 GLN 6 HB2 -0.01 -0.00 0.02 -0.04 2.15 2.13 1nu1A1 GLN 6 HB3 -0.01 0.06 -0.08 -0.04 2.02 1.95 1nu1A1 GLN 6 HG2 -0.01 0.04 0.03 -0.04 2.40 2.42 1nu1A1 GLN 6 HG3 -0.01 -0.05 0.06 -0.04 2.39 2.35 1nu1A1 GLN 6 HE21 -0.00 0.04 -0.02 -0.04 6.97 6.95 1nu1A1 GLN 6 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 1nu1A1 ALA 7 H -0.06 0.39 -0.57 -0.55 8.40 7.62 1nu1A1 ALA 7 HA -0.03 -0.03 0.37 -0.75 4.34 3.91 1nu1A1 ALA 7 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1nu1A1 LEU 8 H -0.22 0.81 0.03 -0.55 8.37 8.45 1nu1A1 LEU 8 HA -0.09 0.03 0.51 -0.75 4.35 4.04 1nu1A1 LEU 8 HB2 -0.20 0.11 0.17 -0.04 1.64 1.68 1nu1A1 LEU 8 HB3 -0.11 -0.20 0.06 -0.04 1.64 1.36 1nu1A1 LEU 8 HG -0.61 0.24 0.08 -0.04 1.64 1.31 1nu1A1 LEU 8 HD13 -0.41 -0.04 -0.07 -0.04 0.93 0.37 1nu1A1 LEU 8 HD23 -0.05 -0.03 -0.04 -0.04 0.89 0.73 1nu1A1 GLN 9 H -0.07 0.35 -0.25 -0.55 8.47 7.95 1nu1A1 GLN 9 HA -0.04 0.05 0.47 -0.75 4.36 4.09 1nu1A1 GLN 9 HB2 -0.04 0.09 0.08 -0.04 2.15 2.24 1nu1A1 GLN 9 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 1nu1A1 GLN 9 HG2 -0.04 -0.00 0.01 -0.04 2.40 2.33 1nu1A1 GLN 9 HG3 -0.05 -0.05 -0.06 -0.04 2.39 2.19 1nu1A1 GLN 9 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1nu1A1 GLN 9 HE22 -0.03 0.03 -0.00 -0.04 7.69 7.65 1nu1A1 SER 10 H -0.04 0.29 -0.42 -0.55 8.46 7.74 1nu1A1 SER 10 HA -0.02 -0.00 0.35 -0.75 4.49 4.07 1nu1A1 SER 10 HB2 -0.01 -0.10 0.07 -0.04 3.95 3.87 1nu1A1 SER 10 HB3 -0.02 -0.03 0.11 -0.04 3.93 3.95 1nu1A1 VAL 11 H -0.02 0.22 -0.31 -0.55 8.24 7.58 1nu1A1 VAL 11 HA -0.00 0.02 0.43 -0.75 4.13 3.82 1nu1A1 VAL 11 HB -0.00 -0.01 0.12 -0.04 2.12 2.18 1nu1A1 VAL 11 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 1nu1A1 VAL 11 HG23 0.00 -0.00 0.11 -0.04 0.95 1.01 1nu1A1 PRO 12 HA -0.02 0.02 0.33 -0.51 4.44 4.26 1nu1A1 PRO 12 HB2 -0.01 0.02 0.06 -0.04 2.28 2.31 1nu1A1 PRO 12 HB3 -0.01 -0.04 0.14 -0.04 2.02 2.07 1nu1A1 PRO 12 HG2 -0.00 0.13 0.18 -0.04 2.03 2.29 1nu1A1 PRO 12 HG3 -0.01 0.05 0.18 -0.04 2.03 2.21 1nu1A1 PRO 12 HD2 -0.00 0.05 0.19 -0.04 3.68 3.88 1nu1A1 PRO 12 HD3 -0.00 0.11 0.32 -0.04 3.65 4.03 1nu1A1 GLU 13 H -0.02 0.06 0.20 -0.55 8.60 8.29 1nu1A1 GLU 13 HA -0.03 0.02 0.49 -0.75 4.29 4.02 1nu1A1 GLU 13 HB2 -0.03 0.01 0.19 -0.04 2.09 2.22 1nu1A1 GLU 13 HB3 -0.04 -0.06 0.09 -0.04 1.99 1.94 1nu1A1 GLU 13 HG2 -0.05 0.12 -0.01 -0.04 2.34 2.37 1nu1A1 GLU 13 HG3 -0.04 -0.01 0.10 -0.04 2.34 2.34 1nu1A1 THR 14 H -0.03 0.10 0.22 -0.55 8.28 8.02 1nu1A1 THR 14 HA -0.03 0.13 0.72 -0.75 4.39 4.45 1nu1A1 THR 14 HB -0.03 -0.04 0.18 -0.04 4.32 4.39 1nu1A1 THR 14 HG23 -0.03 0.00 -0.13 -0.04 1.22 1.03 1nu1A1 GLN 15 H -0.09 0.30 0.34 -0.55 8.47 8.48 1nu1A1 GLN 15 HA -0.20 0.09 0.68 -0.75 4.36 4.18 1nu1A1 GLN 15 HB2 -0.58 -0.11 0.18 -0.04 2.15 1.60 1nu1A1 GLN 15 HB3 -0.83 0.02 0.03 -0.04 2.02 1.20 1nu1A1 GLN 15 HG2 -0.12 0.20 0.11 -0.04 2.40 2.55 1nu1A1 GLN 15 HG3 -0.12 -0.17 0.08 -0.04 2.39 2.14 1nu1A1 GLN 15 HE21 -0.09 -0.02 -0.02 -0.04 6.97 6.80 1nu1A1 GLN 15 HE22 -0.13 0.08 -0.15 -0.04 7.69 7.45 1nu1A1 VAL 16 H -0.13 0.20 0.25 -0.55 8.24 8.01 1nu1A1 VAL 16 HA 0.01 0.21 0.98 -0.75 4.13 4.58 1nu1A1 VAL 16 HB -0.03 -0.03 0.02 -0.04 2.12 2.05 1nu1A1 VAL 16 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.84 1nu1A1 VAL 16 HG23 -0.04 0.03 -0.11 -0.04 0.95 0.79 1nu1A1 SER 17 H 0.07 0.39 0.18 -0.55 8.46 8.56 1nu1A1 SER 17 HA 0.05 0.09 0.79 -0.75 4.49 4.66 1nu1A1 SER 17 HB2 0.38 -0.01 -0.31 -0.04 3.95 3.97 1nu1A1 SER 17 HB3 0.19 0.04 0.02 -0.04 3.93 4.14 1nu1A1 GLN 18 H 0.03 0.16 0.15 -0.55 8.47 8.26 1nu1A1 GLN 18 HA 0.01 0.27 1.06 -0.75 4.36 4.95 1nu1A1 GLN 18 HB2 0.01 -0.03 0.02 -0.04 2.15 2.11 1nu1A1 GLN 18 HB3 0.01 -0.03 0.03 -0.04 2.02 1.99 1nu1A1 GLN 18 HG2 0.01 0.01 -0.06 -0.04 2.40 2.31 1nu1A1 GLN 18 HG3 0.01 0.11 -0.05 -0.04 2.39 2.42 1nu1A1 GLN 18 HE21 0.01 0.03 -0.02 -0.04 6.97 6.95 1nu1A1 GLN 18 HE22 0.01 0.02 -0.06 -0.04 7.69 7.61 1nu1A1 LEU 19 H 0.01 0.83 0.33 -0.55 8.37 8.99 1nu1A1 LEU 19 HA 0.02 0.10 0.57 -0.75 4.35 4.28 1nu1A1 LEU 19 HB2 0.01 0.17 0.11 -0.04 1.64 1.89 1nu1A1 LEU 19 HB3 0.03 -0.23 -0.04 -0.04 1.64 1.36 1nu1A1 LEU 19 HG 0.04 -0.02 -0.07 -0.04 1.64 1.55 1nu1A1 LEU 19 HD13 0.01 0.01 -0.21 -0.04 0.93 0.70 1nu1A1 LEU 19 HD23 0.07 0.04 -0.26 -0.04 0.89 0.69 1nu1A1 ASP 20 H 0.02 0.18 0.08 -0.55 8.40 8.13 1nu1A1 ASP 20 HA 0.02 0.12 0.51 -0.75 4.63 4.52 1nu1A1 ASP 20 HB2 0.02 -0.02 0.21 -0.04 2.71 2.89 1nu1A1 ASP 20 HB3 0.02 0.04 0.13 -0.04 2.70 2.85 1nu1A1 ASN 21 H 0.02 0.42 -0.06 -0.55 8.53 8.36 1nu1A1 ASN 21 HA 0.04 0.09 0.64 -0.75 4.76 4.77 1nu1A1 ASN 21 HB2 0.04 -0.05 -0.66 -0.04 2.88 2.17 1nu1A1 ASN 21 HB3 0.04 -0.33 -0.00 -0.04 2.79 2.46 1nu1A1 ASN 21 HD21 0.09 -0.31 0.27 -0.04 7.03 7.04 1nu1A1 ASN 21 HD22 0.06 0.06 -0.09 -0.04 7.74 7.74 1nu1A1 GLY 22 H 0.02 0.19 0.13 -0.55 8.43 8.23 1nu1A1 GLY 22 HA2 0.01 0.08 0.28 -0.51 4.01 3.87 1nu1A1 GLY 22 HA3 0.00 0.14 0.60 -0.51 4.01 4.24 1nu1A1 LEU 23 H 0.02 -0.14 0.06 -0.55 8.37 7.76 1nu1A1 LEU 23 HA -0.01 0.53 0.62 -0.75 4.35 4.74 1nu1A1 LEU 23 HB2 0.03 -0.12 0.10 -0.04 1.64 1.61 1nu1A1 LEU 23 HB3 -0.02 -0.09 -0.02 -0.04 1.64 1.47 1nu1A1 LEU 23 HG 0.03 -0.00 -0.03 -0.04 1.64 1.59 1nu1A1 LEU 23 HD13 -0.29 -0.01 -0.11 -0.04 0.93 0.48 1nu1A1 LEU 23 HD23 -0.09 0.16 -0.08 -0.04 0.89 0.84 1nu1A1 ARG 24 H -0.01 0.44 0.36 -0.55 8.46 8.70 1nu1A1 ARG 24 HA 0.00 0.16 0.98 -0.75 4.34 4.72 1nu1A1 ARG 24 HB2 -0.01 -0.04 0.18 -0.04 1.90 1.99 1nu1A1 ARG 24 HB3 -0.00 -0.03 0.02 -0.04 1.80 1.74 1nu1A1 ARG 24 HG2 0.00 -0.06 -0.13 -0.04 1.67 1.44 1nu1A1 ARG 24 HG3 -0.00 0.18 0.05 -0.04 1.67 1.86 1nu1A1 ARG 24 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.10 1nu1A1 ARG 24 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 1nu1A1 VAL 25 H 0.01 0.79 0.29 -0.55 8.24 8.77 1nu1A1 VAL 25 HA -0.04 0.22 1.13 -0.75 4.13 4.69 1nu1A1 VAL 25 HB -0.09 -0.03 -0.02 -0.04 2.12 1.94 1nu1A1 VAL 25 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 1nu1A1 VAL 25 HG23 -0.12 -0.03 -0.28 -0.04 0.95 0.48 1nu1A1 ALA 26 H -0.00 1.10 0.47 -0.55 8.40 9.42 1nu1A1 ALA 26 HA 0.18 0.35 1.25 -0.75 4.34 5.37 1nu1A1 ALA 26 HB3 -0.00 -0.03 -0.01 -0.04 1.41 1.33 1nu1A1 SER 27 H 0.08 0.59 0.34 -0.55 8.46 8.92 1nu1A1 SER 27 HA 0.04 0.22 0.81 -0.75 4.49 4.80 1nu1A1 SER 27 HB2 0.09 -0.07 -0.10 -0.04 3.95 3.83 1nu1A1 SER 27 HB3 0.25 0.03 -0.30 -0.04 3.93 3.87 1nu1A1 GLU 28 H 0.02 0.22 -0.03 -0.55 8.60 8.26 1nu1A1 GLU 28 HA -0.00 0.17 0.77 -0.75 4.29 4.47 1nu1A1 GLU 28 HB2 -0.02 0.01 -0.06 -0.04 2.09 1.98 1nu1A1 GLU 28 HB3 -0.01 -0.09 0.24 -0.04 1.99 2.09 1nu1A1 GLU 28 HG2 -0.01 0.10 -0.03 -0.04 2.34 2.37 1nu1A1 GLU 28 HG3 -0.01 0.07 0.01 -0.04 2.34 2.37 1nu1A1 GLN 29 H 0.02 0.09 0.08 -0.55 8.47 8.12 1nu1A1 GLN 29 HA 0.02 -0.01 0.58 -0.75 4.36 4.19 1nu1A1 GLN 29 HB2 0.03 0.13 0.29 -0.04 2.15 2.56 1nu1A1 GLN 29 HB3 0.02 -0.06 0.22 -0.04 2.02 2.16 1nu1A1 GLN 29 HG2 0.01 -0.05 -0.22 -0.04 2.40 2.09 1nu1A1 GLN 29 HG3 0.01 0.16 0.21 -0.04 2.39 2.74 1nu1A1 GLN 29 HE21 0.01 -0.09 -0.06 -0.04 6.97 6.79 1nu1A1 GLN 29 HE22 0.01 0.17 -0.02 -0.04 7.69 7.81 1nu1A1 SER 30 H 0.01 1.06 0.56 -0.55 8.46 9.54 1nu1A1 SER 30 HA 0.00 0.20 0.55 -0.75 4.49 4.48 1nu1A1 SER 30 HB2 0.00 -0.05 0.27 -0.04 3.95 4.12 1nu1A1 SER 30 HB3 -0.00 0.17 0.03 -0.04 3.93 4.09 1nu1A1 SER 31 H 0.00 0.13 0.18 -0.55 8.46 8.22 1nu1A1 SER 31 HA 0.01 0.22 0.78 -0.75 4.49 4.74 1nu1A1 SER 31 HB2 0.00 0.04 0.07 -0.04 3.95 4.02 1nu1A1 SER 31 HB3 0.00 -0.01 0.14 -0.04 3.93 4.02 1nu1A1 GLN 32 H 0.00 -0.04 -0.09 -0.55 8.47 7.79 1nu1A1 GLN 32 HA 0.00 0.14 0.33 -0.75 4.36 4.08 1nu1A1 GLN 32 HB2 0.00 -0.07 0.16 -0.04 2.15 2.20 1nu1A1 GLN 32 HB3 0.00 0.05 0.20 -0.04 2.02 2.23 1nu1A1 GLN 32 HG2 -0.00 0.01 0.10 -0.04 2.40 2.47 1nu1A1 GLN 32 HG3 -0.00 0.06 0.10 -0.04 2.39 2.50 1nu1A1 GLN 32 HE21 -0.01 -0.00 0.04 -0.04 6.97 6.96 1nu1A1 GLN 32 HE22 -0.01 -0.03 0.06 -0.04 7.69 7.67 1nu1A1 PRO 33 HA 0.01 0.19 0.84 -0.51 4.44 4.97 1nu1A1 PRO 33 HB2 0.01 -0.01 0.18 -0.04 2.28 2.42 1nu1A1 PRO 33 HB3 0.01 0.05 0.22 -0.04 2.02 2.26 1nu1A1 PRO 33 HG2 0.00 0.04 0.10 -0.04 2.03 2.14 1nu1A1 PRO 33 HG3 0.00 0.09 0.10 -0.04 2.03 2.19 1nu1A1 PRO 33 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 1nu1A1 PRO 33 HD3 0.00 0.10 0.24 -0.04 3.65 3.95 1nu1A1 THR 34 H 0.01 0.21 -0.24 -0.55 8.28 7.70 1nu1A1 THR 34 HA 0.01 0.10 0.90 -0.75 4.39 4.65 1nu1A1 THR 34 HB 0.00 -0.10 -0.19 -0.04 4.32 4.00 1nu1A1 THR 34 HG23 -0.00 0.00 -0.10 -0.04 1.22 1.09 1nu1A1 CYS 35 H 0.02 0.81 0.36 -0.55 8.50 9.14 1nu1A1 CYS 35 HA 0.02 0.08 0.87 -0.75 4.58 4.79 1nu1A1 CYS 35 HB2 0.03 0.00 0.03 -0.04 2.97 2.99 1nu1A1 CYS 35 HB3 0.02 -0.14 -0.29 -0.04 2.97 2.52 1nu1A1 THR 36 H 0.04 0.42 0.28 -0.55 8.28 8.46 1nu1A1 THR 36 HA 0.10 0.38 1.14 -0.75 4.39 5.26 1nu1A1 THR 36 HB 0.03 -0.05 -0.10 -0.04 4.32 4.16 1nu1A1 THR 36 HG23 0.12 0.04 -0.24 -0.04 1.22 1.10 1nu1A1 VAL 37 H 0.14 0.49 0.33 -0.55 8.24 8.64 1nu1A1 VAL 37 HA 0.14 0.45 1.20 -0.75 4.13 5.16 1nu1A1 VAL 37 HB 0.10 -0.03 -0.01 -0.04 2.12 2.14 1nu1A1 VAL 37 HG13 0.08 0.01 -0.04 -0.04 0.97 0.99 1nu1A1 VAL 37 HG23 0.06 -0.03 -0.14 -0.04 0.95 0.80 1nu1A1 GLY 38 H 0.27 0.49 0.41 -0.55 8.43 9.06 1nu1A1 GLY 38 HA2 0.17 0.04 0.59 -0.51 4.01 4.30 1nu1A1 GLY 38 HA3 0.28 0.06 0.50 -0.51 4.01 4.34 1nu1A1 VAL 39 H -0.01 0.55 0.38 -0.55 8.24 8.62 1nu1A1 VAL 39 HA 0.19 0.45 1.31 -0.75 4.13 5.33 1nu1A1 VAL 39 HB 0.08 -0.05 0.19 -0.04 2.12 2.30 1nu1A1 VAL 39 HG13 0.02 0.00 -0.22 -0.04 0.97 0.72 1nu1A1 VAL 39 HG23 0.13 -0.01 -0.13 -0.04 0.95 0.89 1nu1A1 TRP 40 H 0.41 0.55 0.36 -0.55 7.97 8.75 1nu1A1 TRP 40 HA -0.07 0.25 1.08 -0.75 4.62 5.13 1nu1A1 TRP 40 HB2 -0.05 -0.05 0.12 -0.04 3.23 3.21 1nu1A1 TRP 40 HB3 -0.06 0.08 -0.04 -0.04 3.23 3.17 1nu1A1 TRP 40 HD1 -0.07 0.03 -0.08 -0.04 7.22 7.06 1nu1A1 TRP 40 HE1 0.20 0.00 -0.07 -0.04 10.20 10.29 1nu1A1 TRP 40 HE3 -0.00 0.09 -0.42 -0.04 7.59 7.21 1nu1A1 TRP 40 HZ2 0.02 -0.02 -0.16 -0.04 7.44 7.24 1nu1A1 TRP 40 HZ3 0.05 -0.03 -0.26 -0.04 7.13 6.85 1nu1A1 TRP 40 HH2 -0.06 -0.03 -0.35 -0.04 7.19 6.71 1nu1A1 ILE 41 H -0.10 0.68 0.40 -0.55 8.25 8.68 1nu1A1 ILE 41 HA -0.04 0.35 1.09 -0.75 4.18 4.83 1nu1A1 ILE 41 HB -0.20 -0.10 0.13 -0.04 1.89 1.67 1nu1A1 ILE 41 HG12 -0.20 0.03 -0.24 -0.04 1.49 1.05 1nu1A1 ILE 41 HG13 -0.23 0.01 -0.23 -0.04 1.21 0.72 1nu1A1 ILE 41 HG23 -0.25 0.00 -0.10 -0.04 0.93 0.55 1nu1A1 ILE 41 HD13 -0.85 -0.00 -0.10 -0.04 0.88 -0.12 1nu1A1 ASP 42 H -0.05 0.71 0.31 -0.55 8.40 8.82 1nu1A1 ASP 42 HA 0.02 0.13 0.80 -0.75 4.63 4.82 1nu1A1 ASP 42 HB2 -0.01 0.12 0.26 -0.04 2.71 3.04 1nu1A1 ASP 42 HB3 -0.09 -0.03 0.31 -0.04 2.70 2.85 1nu1A1 ALA 43 H -0.11 0.16 -0.69 -0.55 8.40 7.22 1nu1A1 ALA 43 HA -0.58 0.13 0.72 -0.75 4.34 3.86 1nu1A1 ALA 43 HB3 -0.02 -0.00 -0.09 -0.04 1.41 1.26 1nu1A1 GLY 44 H -0.00 0.08 -0.11 -0.55 8.43 7.85 1nu1A1 GLY 44 HA2 0.11 0.24 0.35 -0.51 4.01 4.20 1nu1A1 GLY 44 HA3 0.17 0.02 -0.11 -0.51 4.01 3.58 1nu1A1 SER 45 H 0.12 0.57 0.36 -0.55 8.46 8.97 1nu1A1 SER 45 HA 0.11 0.09 0.68 -0.75 4.49 4.61 1nu1A1 SER 45 HB2 0.04 -0.06 0.04 -0.04 3.95 3.93 1nu1A1 SER 45 HB3 0.05 -0.00 -0.28 -0.04 3.93 3.66 1nu1A1 ARG 46 H 0.04 0.38 0.34 -0.55 8.46 8.67 1nu1A1 ARG 46 HA -0.09 0.10 0.33 -0.75 4.34 3.93 1nu1A1 ARG 46 HB2 -0.17 -0.02 0.07 -0.04 1.90 1.74 1nu1A1 ARG 46 HB3 -0.17 0.05 0.13 -0.04 1.80 1.76 1nu1A1 ARG 46 HG2 -0.25 0.07 -0.01 -0.04 1.67 1.43 1nu1A1 ARG 46 HG3 -0.22 -0.11 0.04 -0.04 1.67 1.33 1nu1A1 ARG 46 HD2 -0.22 -0.06 -0.01 -0.04 3.22 2.89 1nu1A1 ARG 46 HD3 -0.25 0.04 -0.02 -0.04 3.22 2.95 1nu1A1 TYR 47 H 0.21 -0.09 -0.35 -0.55 8.29 7.51 1nu1A1 TYR 47 HA 0.03 0.17 0.39 -0.75 4.56 4.41 1nu1A1 TYR 47 HB2 -0.09 -0.18 -0.14 -0.04 3.06 2.60 1nu1A1 TYR 47 HB3 0.01 0.09 -0.02 -0.04 2.98 3.02 1nu1A1 TYR 47 HD2 0.04 -0.10 -0.01 -0.04 7.15 7.03 1nu1A1 TYR 47 HE2 -0.01 0.04 -0.03 -0.04 6.85 6.80 1nu1A1 GLU 48 H 0.12 0.18 -0.60 -0.55 8.60 7.76 1nu1A1 GLU 48 HA 0.18 0.23 0.89 -0.75 4.29 4.83 1nu1A1 GLU 48 HB2 0.11 -0.12 -0.04 -0.04 2.09 2.00 1nu1A1 GLU 48 HB3 0.21 0.02 -0.06 -0.04 1.99 2.12 1nu1A1 GLU 48 HG2 0.10 0.02 0.10 -0.04 2.34 2.51 1nu1A1 GLU 48 HG3 0.06 0.03 -0.07 -0.04 2.34 2.32 1nu1A1 SER 49 H 0.10 0.07 0.15 -0.55 8.46 8.23 1nu1A1 SER 49 HA 0.04 0.26 0.80 -0.75 4.49 4.83 1nu1A1 SER 49 HB2 0.04 -0.05 0.02 -0.04 3.95 3.92 1nu1A1 SER 49 HB3 0.05 0.15 0.04 -0.04 3.93 4.14 1nu1A1 GLU 50 H 0.02 0.25 0.14 -0.55 8.60 8.46 1nu1A1 GLU 50 HA 0.02 0.08 0.36 -0.75 4.29 3.99 1nu1A1 GLU 50 HB2 0.01 0.07 0.16 -0.04 2.09 2.29 1nu1A1 GLU 50 HB3 0.01 -0.05 0.07 -0.04 1.99 1.98 1nu1A1 GLU 50 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.23 1nu1A1 GLU 50 HG3 0.01 -0.00 0.04 -0.04 2.34 2.34 1nu1A1 LYS 51 H 0.02 -0.03 -0.27 -0.55 8.42 7.60 1nu1A1 LYS 51 HA 0.02 0.21 0.89 -0.75 4.32 4.68 1nu1A1 LYS 51 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 1nu1A1 LYS 51 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 1nu1A1 LYS 51 HG2 0.02 -0.05 0.00 -0.04 1.46 1.40 1nu1A1 LYS 51 HG3 0.02 0.06 -0.29 -0.04 1.46 1.21 1nu1A1 LYS 51 HD2 0.01 0.01 -0.06 -0.04 1.69 1.60 1nu1A1 LYS 51 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.62 1nu1A1 LYS 51 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1nu1A1 LYS 51 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 1nu1A1 ASN 52 H 0.04 0.08 0.14 -0.55 8.53 8.24 1nu1A1 ASN 52 HA 0.03 0.03 0.47 -0.75 4.76 4.53 1nu1A1 ASN 52 HB2 0.08 -0.09 0.29 -0.04 2.88 3.12 1nu1A1 ASN 52 HB3 0.09 -0.05 -0.12 -0.04 2.79 2.67 1nu1A1 ASN 52 HD21 0.09 0.07 0.05 -0.04 7.03 7.20 1nu1A1 ASN 52 HD22 0.06 -0.06 0.09 -0.04 7.74 7.79 1nu1A1 ASN 53 H 0.03 0.32 -0.46 -0.55 8.53 7.88 1nu1A1 ASN 53 HA 0.02 -0.15 0.23 -0.75 4.76 4.10 1nu1A1 ASN 53 HB2 0.02 0.09 -0.17 -0.04 2.88 2.78 1nu1A1 ASN 53 HB3 0.02 0.02 -0.06 -0.04 2.79 2.73 1nu1A1 ASN 53 HD21 0.00 0.01 -0.04 -0.04 7.03 6.96 1nu1A1 ASN 53 HD22 0.01 0.03 -0.04 -0.04 7.74 7.70 1nu1A1 GLY 54 H 0.01 0.11 0.03 -0.55 8.43 8.03 1nu1A1 GLY 54 HA2 0.07 0.09 0.13 -0.51 4.01 3.79 1nu1A1 GLY 54 HA3 0.08 0.32 0.57 -0.51 4.01 4.47 1nu1A1 ALA 55 H -0.06 0.14 -0.18 -0.55 8.40 7.75 1nu1A1 ALA 55 HA -0.10 0.11 0.22 -0.75 4.34 3.82 1nu1A1 ALA 55 HB3 -0.32 0.06 0.00 -0.04 1.41 1.12 1nu1A1 GLY 56 H -0.54 0.15 -0.07 -0.55 8.43 7.42 1nu1A1 GLY 56 HA2 -0.40 0.09 0.34 -0.51 4.01 3.53 1nu1A1 GLY 56 HA3 -0.21 0.15 0.19 -0.51 4.01 3.63 1nu1A1 TYR 57 H 0.08 0.11 -0.36 -0.55 8.29 7.57 1nu1A1 TYR 57 HA 0.02 0.00 0.25 -0.75 4.56 4.07 1nu1A1 TYR 57 HB2 -0.01 0.10 -0.08 -0.04 3.06 3.03 1nu1A1 TYR 57 HB3 -0.02 0.14 0.09 -0.04 2.98 3.14 1nu1A1 TYR 57 HD2 -0.04 0.06 -0.07 -0.04 7.15 7.06 1nu1A1 TYR 57 HE2 -0.03 0.01 -0.03 -0.04 6.85 6.76 1nu1A1 PHE 58 H 0.13 0.75 -0.20 -0.55 8.34 8.47 1nu1A1 PHE 58 HA -0.23 -0.02 0.32 -0.75 4.62 3.93 1nu1A1 PHE 58 HB2 -0.08 0.19 0.04 -0.04 3.15 3.26 1nu1A1 PHE 58 HB3 -0.11 0.03 0.01 -0.04 3.06 2.95 1nu1A1 PHE 58 HD2 -0.07 -0.03 -0.09 -0.04 7.28 7.04 1nu1A1 PHE 58 HE2 -0.06 0.13 0.03 -0.04 7.38 7.44 1nu1A1 PHE 58 HZ -0.05 0.18 0.05 -0.04 7.32 7.45 1nu1A1 VAL 59 H 0.00 0.58 -0.14 -0.55 8.24 8.13 1nu1A1 VAL 59 HA 0.05 -0.02 0.36 -0.75 4.13 3.77 1nu1A1 VAL 59 HB -0.02 0.04 0.14 -0.04 2.12 2.24 1nu1A1 VAL 59 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.79 1nu1A1 VAL 59 HG23 -0.09 0.04 -0.09 -0.04 0.95 0.77 1nu1A1 GLU 60 H -0.01 0.77 -0.13 -0.55 8.60 8.69 1nu1A1 GLU 60 HA 0.15 0.01 0.29 -0.75 4.29 3.97 1nu1A1 GLU 60 HB2 -0.06 -0.01 -0.04 -0.04 2.09 1.93 1nu1A1 GLU 60 HB3 -0.19 0.14 0.03 -0.04 1.99 1.93 1nu1A1 GLU 60 HG2 -0.25 -0.04 -0.06 -0.04 2.34 1.95 1nu1A1 GLU 60 HG3 -0.26 -0.03 -0.18 -0.04 2.34 1.83 1nu1A1 HIS 61 H -0.03 0.43 -0.34 -0.55 8.41 7.93 1nu1A1 HIS 61 HA -0.25 0.01 0.43 -0.75 4.63 4.07 1nu1A1 HIS 61 HB2 -0.27 0.25 0.12 -0.04 3.26 3.32 1nu1A1 HIS 61 HB3 -0.21 -0.07 -0.13 -0.04 3.20 2.75 1nu1A1 HIS 61 HD2 -1.02 0.23 -0.01 -0.04 6.97 6.12 1nu1A1 HIS 61 HE1 -0.13 -0.08 -0.09 -0.04 7.75 7.41 1nu1A1 LEU 62 H 0.04 0.35 -0.40 -0.55 8.37 7.81 1nu1A1 LEU 62 HA 0.03 0.05 0.63 -0.75 4.35 4.30 1nu1A1 LEU 62 HB2 0.06 0.12 0.11 -0.04 1.64 1.89 1nu1A1 LEU 62 HB3 0.03 -0.06 -0.03 -0.04 1.64 1.54 1nu1A1 LEU 62 HG 0.19 0.06 -0.11 -0.04 1.64 1.74 1nu1A1 LEU 62 HD13 0.15 -0.01 -0.13 -0.04 0.93 0.90 1nu1A1 LEU 62 HD23 0.09 -0.03 -0.11 -0.04 0.89 0.80 1nu1A1 ALA 63 H -0.08 0.33 -0.30 -0.55 8.40 7.81 1nu1A1 ALA 63 HA -0.05 0.05 0.12 -0.75 4.34 3.70 1nu1A1 ALA 63 HB3 -0.26 0.04 -0.01 -0.04 1.41 1.14 1nu1A1 PHE 64 H -0.10 0.22 -0.35 -0.55 8.34 7.56 1nu1A1 PHE 64 HA -0.07 0.19 0.87 -0.75 4.62 4.86 1nu1A1 PHE 64 HB2 -0.05 0.05 -0.02 -0.04 3.15 3.09 1nu1A1 PHE 64 HB3 -0.05 -0.08 0.12 -0.04 3.06 3.00 1nu1A1 PHE 64 HD2 -0.09 0.09 -0.41 -0.04 7.28 6.84 1nu1A1 PHE 64 HE2 -0.07 -0.01 -0.23 -0.04 7.38 7.03 1nu1A1 PHE 64 HZ 0.04 0.08 -0.33 -0.04 7.32 7.06 1nu1A1 LYS 65 H 0.05 0.61 -0.25 -0.55 8.42 8.28 1nu1A1 LYS 65 HA 0.04 0.11 0.75 -0.75 4.32 4.47 1nu1A1 LYS 65 HB2 0.02 0.16 0.13 -0.04 1.87 2.14 1nu1A1 LYS 65 HB3 0.02 -0.11 0.23 -0.04 1.79 1.89 1nu1A1 LYS 65 HG2 0.01 -0.07 -0.12 -0.04 1.46 1.23 1nu1A1 LYS 65 HG3 0.01 0.01 0.08 -0.04 1.46 1.52 1nu1A1 LYS 65 HD2 0.01 -0.08 0.04 -0.04 1.69 1.63 1nu1A1 LYS 65 HD3 0.03 0.01 -0.07 -0.04 1.68 1.61 1nu1A1 LYS 65 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 1nu1A1 LYS 65 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 1nu1A1 GLY 66 H 0.03 0.05 -0.41 -0.55 8.43 7.55 1nu1A1 GLY 66 HA2 -0.00 0.16 0.31 -0.51 4.01 3.96 1nu1A1 GLY 66 HA3 0.00 0.09 0.81 -0.51 4.01 4.40 1nu1A1 THR 67 H -0.01 1.12 0.42 -0.55 8.28 9.25 1nu1A1 THR 67 HA -0.01 -0.01 1.09 -0.75 4.39 4.71 1nu1A1 THR 67 HB -0.03 0.28 0.18 -0.04 4.32 4.71 1nu1A1 THR 67 HG23 -0.03 0.05 -0.09 -0.04 1.22 1.11 1nu1A1 LYS 68 H -0.02 0.51 0.27 -0.55 8.42 8.63 1nu1A1 LYS 68 HA -0.01 0.07 0.47 -0.75 4.32 4.09 1nu1A1 LYS 68 HB2 -0.02 -0.01 0.17 -0.04 1.87 1.97 1nu1A1 LYS 68 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.75 1nu1A1 LYS 68 HG2 -0.01 -0.04 -0.04 -0.04 1.46 1.33 1nu1A1 LYS 68 HG3 -0.01 0.06 -0.15 -0.04 1.46 1.31 1nu1A1 LYS 68 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 1nu1A1 LYS 68 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1nu1A1 LYS 68 HE2 -0.01 -0.06 -0.07 -0.04 2.99 2.81 1nu1A1 LYS 68 HE3 -0.01 0.07 -0.09 -0.04 2.99 2.92 1nu1A1 ASN 69 H -0.02 0.06 -0.03 -0.55 8.53 8.00 1nu1A1 ASN 69 HA -0.01 0.14 0.43 -0.75 4.76 4.56 1nu1A1 ASN 69 HB2 -0.03 -0.01 -0.00 -0.04 2.88 2.80 1nu1A1 ASN 69 HB3 -0.02 0.01 0.02 -0.04 2.79 2.76 1nu1A1 ASN 69 HD21 -0.01 0.04 -0.02 -0.04 7.03 6.99 1nu1A1 ASN 69 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 1nu1A1 ARG 70 H -0.02 0.06 -0.18 -0.55 8.46 7.76 1nu1A1 ARG 70 HA -0.02 0.18 0.80 -0.75 4.34 4.55 1nu1A1 ARG 70 HB2 -0.03 -0.01 0.10 -0.04 1.90 1.92 1nu1A1 ARG 70 HB3 -0.03 -0.09 -0.07 -0.04 1.80 1.57 1nu1A1 ARG 70 HG2 -0.03 0.01 -0.10 -0.04 1.67 1.51 1nu1A1 ARG 70 HG3 -0.03 0.02 -0.32 -0.04 1.67 1.30 1nu1A1 ARG 70 HD2 -0.05 -0.00 -0.07 -0.04 3.22 3.06 1nu1A1 ARG 70 HD3 -0.05 0.01 -0.08 -0.04 3.22 3.05 1nu1A1 PRO 71 HA -0.01 0.38 0.40 -0.51 4.44 4.71 1nu1A1 PRO 71 HB2 -0.01 -0.22 0.23 -0.04 2.28 2.24 1nu1A1 PRO 71 HB3 -0.01 0.11 0.13 -0.04 2.02 2.21 1nu1A1 PRO 71 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.03 1nu1A1 PRO 71 HG3 -0.01 0.23 -0.07 -0.04 2.03 2.14 1nu1A1 PRO 71 HD2 -0.01 -0.06 0.06 -0.04 3.68 3.62 1nu1A1 PRO 71 HD3 -0.01 0.39 0.16 -0.04 3.65 4.15 1nu1A1 GLY 72 H -0.00 0.11 0.14 -0.55 8.43 8.13 1nu1A1 GLY 72 HA2 0.00 0.12 0.42 -0.51 4.01 4.04 1nu1A1 GLY 72 HA3 -0.00 -0.04 0.39 -0.51 4.01 3.85 1nu1A1 ASN 73 H -0.01 -0.14 0.00 -0.55 8.53 7.84 1nu1A1 ASN 73 HA -0.00 0.34 1.00 -0.75 4.76 5.34 1nu1A1 ASN 73 HB2 -0.01 0.01 0.12 -0.04 2.88 2.96 1nu1A1 ASN 73 HB3 -0.00 0.06 -0.27 -0.04 2.79 2.54 1nu1A1 ASN 73 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.94 1nu1A1 ASN 73 HD22 -0.01 0.04 -0.03 -0.04 7.74 7.70 1nu1A1 ALA 74 H -0.01 0.02 -0.03 -0.55 8.40 7.83 1nu1A1 ALA 74 HA -0.02 0.02 0.27 -0.75 4.34 3.86 1nu1A1 ALA 74 HB3 -0.02 0.03 0.02 -0.04 1.41 1.41 1nu1A1 LEU 75 H -0.02 0.20 -0.54 -0.55 8.37 7.46 1nu1A1 LEU 75 HA -0.05 0.03 0.34 -0.75 4.35 3.92 1nu1A1 LEU 75 HB2 -0.03 0.03 -0.01 -0.04 1.64 1.58 1nu1A1 LEU 75 HB3 -0.03 0.08 0.01 -0.04 1.64 1.65 1nu1A1 LEU 75 HG -0.13 0.03 -0.14 -0.04 1.64 1.36 1nu1A1 LEU 75 HD13 -0.11 -0.03 -0.01 -0.04 0.93 0.74 1nu1A1 LEU 75 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.74 1nu1A1 GLU 76 H -0.03 0.29 -0.10 -0.55 8.60 8.21 1nu1A1 GLU 76 HA -0.07 0.03 0.42 -0.75 4.29 3.92 1nu1A1 GLU 76 HB2 -0.02 -0.08 0.23 -0.04 2.09 2.18 1nu1A1 GLU 76 HB3 -0.03 -0.03 0.07 -0.04 1.99 1.95 1nu1A1 GLU 76 HG2 -0.01 0.02 0.10 -0.04 2.34 2.41 1nu1A1 GLU 76 HG3 -0.01 0.08 0.19 -0.04 2.34 2.56 1nu1A1 LYS 77 H -0.03 0.28 -0.04 -0.55 8.42 8.08 1nu1A1 LYS 77 HA -0.03 -0.03 0.29 -0.75 4.32 3.79 1nu1A1 LYS 77 HB2 -0.02 -0.05 0.10 -0.04 1.87 1.85 1nu1A1 LYS 77 HB3 -0.02 0.03 -0.04 -0.04 1.79 1.72 1nu1A1 LYS 77 HG2 -0.02 0.00 0.03 -0.04 1.46 1.44 1nu1A1 LYS 77 HG3 -0.02 -0.02 -0.07 -0.04 1.46 1.31 1nu1A1 LYS 77 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.63 1nu1A1 LYS 77 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1nu1A1 LYS 77 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1nu1A1 LYS 77 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1nu1A1 GLU 78 H -0.04 0.72 -0.40 -0.55 8.60 8.33 1nu1A1 GLU 78 HA -0.03 -0.04 0.36 -0.75 4.29 3.83 1nu1A1 GLU 78 HB2 -0.04 0.09 0.09 -0.04 2.09 2.20 1nu1A1 GLU 78 HB3 -0.05 0.03 0.03 -0.04 1.99 1.97 1nu1A1 GLU 78 HG2 -0.03 -0.02 -0.08 -0.04 2.34 2.17 1nu1A1 GLU 78 HG3 -0.02 -0.04 -0.00 -0.04 2.34 2.23 1nu1A1 VAL 79 H -0.06 0.66 0.18 -0.55 8.24 8.47 1nu1A1 VAL 79 HA -0.05 -0.04 0.41 -0.75 4.13 3.69 1nu1A1 VAL 79 HB -0.10 0.03 0.25 -0.04 2.12 2.26 1nu1A1 VAL 79 HG13 -0.10 -0.01 -0.26 -0.04 0.97 0.55 1nu1A1 VAL 79 HG23 -0.13 0.02 0.01 -0.04 0.95 0.81 1nu1A1 GLU 80 H -0.06 0.46 -0.05 -0.55 8.60 8.40 1nu1A1 GLU 80 HA -0.08 0.09 0.45 -0.75 4.29 4.00 1nu1A1 GLU 80 HB2 -0.05 0.02 -0.10 -0.04 2.09 1.92 1nu1A1 GLU 80 HB3 -0.04 -0.01 -0.02 -0.04 1.99 1.87 1nu1A1 GLU 80 HG2 -0.09 0.01 0.04 -0.04 2.34 2.26 1nu1A1 GLU 80 HG3 -0.08 -0.01 0.03 -0.04 2.34 2.24 1nu1A1 SER 81 H -0.03 0.80 -0.01 -0.55 8.46 8.67 1nu1A1 SER 81 HA -0.02 -0.06 0.20 -0.75 4.49 3.86 1nu1A1 SER 81 HB2 -0.02 0.27 0.20 -0.04 3.95 4.35 1nu1A1 SER 81 HB3 -0.01 -0.08 0.13 -0.04 3.93 3.93 1nu1A1 MET 82 H -0.02 0.43 -0.71 -0.55 8.47 7.62 1nu1A1 MET 82 HA 0.00 0.12 1.00 -0.75 4.52 4.89 1nu1A1 MET 82 HB2 0.00 -0.14 0.20 -0.04 2.15 2.17 1nu1A1 MET 82 HB3 -0.01 -0.03 0.03 -0.04 2.03 1.98 1nu1A1 MET 82 HG2 -0.02 0.42 0.18 -0.04 2.63 3.17 1nu1A1 MET 82 HG3 -0.00 -0.07 -0.08 -0.04 2.56 2.37 1nu1A1 MET 82 HE3 -0.03 -0.01 -0.18 -0.04 2.10 1.84 1nu1A1 GLY 83 H -0.01 1.07 0.25 -0.55 8.43 9.19 1nu1A1 GLY 83 HA2 0.01 0.01 0.41 -0.51 4.01 3.93 1nu1A1 GLY 83 HA3 0.04 -0.09 0.32 -0.51 4.01 3.77 1nu1A1 ALA 84 H 0.00 0.49 -0.09 -0.55 8.40 8.26 1nu1A1 ALA 84 HA 0.13 0.13 0.99 -0.75 4.34 4.83 1nu1A1 ALA 84 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 1nu1A1 HIS 85 H 0.20 0.82 0.41 -0.55 8.41 9.30 1nu1A1 HIS 85 HA -0.01 0.17 1.01 -0.75 4.63 5.05 1nu1A1 HIS 85 HB2 0.06 -0.09 0.20 -0.04 3.26 3.39 1nu1A1 HIS 85 HB3 0.04 0.03 -0.01 -0.04 3.20 3.22 1nu1A1 HIS 85 HD2 0.02 0.07 -0.49 -0.04 6.97 6.53 1nu1A1 HIS 85 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.66 1nu1A1 LEU 86 H -0.08 0.19 0.14 -0.55 8.37 8.07 1nu1A1 LEU 86 HA -0.13 0.19 0.93 -0.75 4.35 4.59 1nu1A1 LEU 86 HB2 -0.25 -0.03 -0.02 -0.04 1.64 1.30 1nu1A1 LEU 86 HB3 -0.28 -0.02 0.11 -0.04 1.64 1.41 1nu1A1 LEU 86 HG -1.70 0.00 -0.18 -0.04 1.64 -0.28 1nu1A1 LEU 86 HD13 -0.46 0.00 -0.05 -0.04 0.93 0.39 1nu1A1 LEU 86 HD23 -0.73 -0.00 -0.09 -0.04 0.89 0.03 1nu1A1 ASN 87 H -0.20 0.63 0.37 -0.55 8.53 8.78 1nu1A1 ASN 87 HA 0.08 0.18 0.92 -0.75 4.76 5.18 1nu1A1 ASN 87 HB2 -0.07 -0.02 -0.35 -0.04 2.88 2.39 1nu1A1 ASN 87 HB3 -1.06 -0.03 -0.11 -0.04 2.79 1.54 1nu1A1 ASN 87 HD21 0.07 -0.02 0.00 -0.04 7.03 7.05 1nu1A1 ASN 87 HD22 0.07 0.05 -0.03 -0.04 7.74 7.79 1nu1A1 ALA 88 H -0.05 0.21 0.17 -0.55 8.40 8.18 1nu1A1 ALA 88 HA -0.34 0.16 0.82 -0.75 4.34 4.22 1nu1A1 ALA 88 HB3 -0.12 0.02 -0.01 -0.04 1.41 1.25 1nu1A1 TYR 89 H -0.55 0.49 0.35 -0.55 8.29 8.04 1nu1A1 TYR 89 HA -0.05 0.19 0.93 -0.75 4.56 4.87 1nu1A1 TYR 89 HB2 0.04 -0.03 0.04 -0.04 3.06 3.07 1nu1A1 TYR 89 HB3 0.04 0.01 -0.12 -0.04 2.98 2.87 1nu1A1 TYR 89 HD2 0.16 -0.02 -0.33 -0.04 7.15 6.92 1nu1A1 TYR 89 HE2 0.30 -0.01 -0.18 -0.04 6.85 6.92 1nu1A1 SER 90 H 0.22 0.26 0.18 -0.55 8.46 8.57 1nu1A1 SER 90 HA 0.03 0.30 1.08 -0.75 4.49 5.15 1nu1A1 SER 90 HB2 0.08 0.06 -0.08 -0.04 3.95 3.98 1nu1A1 SER 90 HB3 -0.06 0.02 -0.08 -0.04 3.93 3.77 1nu1A1 THR 91 H 0.19 0.96 0.41 -0.55 8.28 9.29 1nu1A1 THR 91 HA 0.15 0.24 0.96 -0.75 4.39 4.98 1nu1A1 THR 91 HB 0.26 -0.17 0.25 -0.04 4.32 4.62 1nu1A1 THR 91 HG23 0.24 0.03 -0.12 -0.04 1.22 1.33 1nu1A1 ARG 92 H 0.19 0.22 0.14 -0.55 8.46 8.46 1nu1A1 ARG 92 HA 0.06 0.06 0.33 -0.75 4.34 4.04 1nu1A1 ARG 92 HB2 0.26 0.01 0.10 -0.04 1.90 2.24 1nu1A1 ARG 92 HB3 -0.08 0.01 0.03 -0.04 1.80 1.72 1nu1A1 ARG 92 HG2 -0.03 -0.02 -0.04 -0.04 1.67 1.54 1nu1A1 ARG 92 HG3 0.01 -0.05 0.06 -0.04 1.67 1.65 1nu1A1 ARG 92 HD2 -0.19 -0.07 -0.00 -0.04 3.22 2.92 1nu1A1 ARG 92 HD3 -0.17 -0.00 0.03 -0.04 3.22 3.03 1nu1A1 GLU 93 H 0.24 -0.02 -0.27 -0.55 8.60 8.01 1nu1A1 GLU 93 HA 0.11 0.13 0.90 -0.75 4.29 4.67 1nu1A1 GLU 93 HB2 0.40 -0.08 -0.05 -0.04 2.09 2.33 1nu1A1 GLU 93 HB3 -0.12 0.10 -0.05 -0.04 1.99 1.88 1nu1A1 GLU 93 HG2 -0.10 0.13 0.03 -0.04 2.34 2.36 1nu1A1 GLU 93 HG3 0.10 -0.00 0.04 -0.04 2.34 2.44 1nu1A1 HIS 94 H 0.18 -0.14 -0.01 -0.55 8.41 7.89 1nu1A1 HIS 94 HA 0.06 0.41 1.03 -0.75 4.63 5.38 1nu1A1 HIS 94 HB2 0.23 -0.15 -0.03 -0.04 3.26 3.28 1nu1A1 HIS 94 HB3 0.15 0.11 0.02 -0.04 3.20 3.43 1nu1A1 HIS 94 HD2 0.31 -0.10 -0.10 -0.04 6.97 7.02 1nu1A1 HIS 94 HE1 -0.26 0.09 -0.16 -0.04 7.75 7.39 1nu1A1 THR 95 H 0.00 0.52 0.43 -0.55 8.28 8.68 1nu1A1 THR 95 HA -0.21 0.13 1.12 -0.75 4.39 4.68 1nu1A1 THR 95 HB -0.13 -0.05 0.09 -0.04 4.32 4.18 1nu1A1 THR 95 HG23 -0.30 -0.01 -0.09 -0.04 1.22 0.78 1nu1A1 ALA 96 H -0.76 0.65 0.37 -0.55 8.40 8.12 1nu1A1 ALA 96 HA -0.84 0.36 0.98 -0.75 4.34 4.08 1nu1A1 ALA 96 HB3 -1.69 -0.03 -0.06 -0.04 1.41 -0.41 1nu1A1 TYR 97 H -0.37 0.47 0.31 -0.55 8.29 8.14 1nu1A1 TYR 97 HA -0.19 0.24 1.01 -0.75 4.56 4.87 1nu1A1 TYR 97 HB2 -0.06 -0.05 0.21 -0.04 3.06 3.12 1nu1A1 TYR 97 HB3 0.12 0.03 0.08 -0.04 2.98 3.16 1nu1A1 TYR 97 HD2 -0.05 0.01 -0.05 -0.04 7.15 7.03 1nu1A1 TYR 97 HE2 -0.10 0.02 -0.10 -0.04 6.85 6.63 1nu1A1 TYR 98 H -0.46 0.78 0.31 -0.55 8.29 8.38 1nu1A1 TYR 98 HA -0.01 0.14 0.95 -0.75 4.56 4.89 1nu1A1 TYR 98 HB2 0.17 0.07 -0.13 -0.04 3.06 3.12 1nu1A1 TYR 98 HB3 -0.16 -0.01 -0.18 -0.04 2.98 2.59 1nu1A1 TYR 98 HD2 -0.12 0.01 -0.39 -0.04 7.15 6.62 1nu1A1 TYR 98 HE2 0.31 -0.01 -0.19 -0.04 6.85 6.91 1nu1A1 ILE 99 H 0.20 0.86 0.43 -0.55 8.25 9.18 1nu1A1 ILE 99 HA 0.07 0.35 1.35 -0.75 4.18 5.20 1nu1A1 ILE 99 HB 0.06 -0.05 0.10 -0.04 1.89 1.97 1nu1A1 ILE 99 HG12 -0.09 0.00 -0.06 -0.04 1.49 1.30 1nu1A1 ILE 99 HG13 -0.03 -0.07 -0.26 -0.04 1.21 0.80 1nu1A1 ILE 99 HG23 0.03 -0.02 -0.25 -0.04 0.93 0.64 1nu1A1 ILE 99 HD13 -0.05 0.01 -0.06 -0.04 0.88 0.74 1nu1A1 LYS 100 H 0.15 0.99 0.45 -0.55 8.42 9.46 1nu1A1 LYS 100 HA 0.11 0.18 1.04 -0.75 4.32 4.90 1nu1A1 LYS 100 HB2 0.20 0.05 0.12 -0.04 1.87 2.20 1nu1A1 LYS 100 HB3 0.09 -0.06 0.21 -0.04 1.79 1.99 1nu1A1 LYS 100 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1nu1A1 LYS 100 HG3 0.07 -0.01 0.07 -0.04 1.46 1.55 1nu1A1 LYS 100 HD2 0.13 0.00 -0.06 -0.04 1.69 1.73 1nu1A1 LYS 100 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1nu1A1 LYS 100 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 1nu1A1 LYS 100 HE3 -0.06 0.03 -0.03 -0.04 2.99 2.89 1nu1A1 ALA 101 H 0.06 0.62 0.34 -0.55 8.40 8.88 1nu1A1 ALA 101 HA 0.06 0.17 0.64 -0.75 4.34 4.45 1nu1A1 ALA 101 HB3 0.04 0.01 -0.12 -0.04 1.41 1.30 1nu1A1 LEU 102 H 0.03 0.25 0.17 -0.55 8.37 8.27 1nu1A1 LEU 102 HA 0.02 0.10 0.59 -0.75 4.35 4.30 1nu1A1 LEU 102 HB2 0.02 0.16 0.22 -0.04 1.64 2.00 1nu1A1 LEU 102 HB3 0.02 -0.18 0.04 -0.04 1.64 1.47 1nu1A1 LEU 102 HG 0.01 -0.06 0.14 -0.04 1.64 1.69 1nu1A1 LEU 102 HD13 0.02 0.03 0.14 -0.04 0.93 1.08 1nu1A1 LEU 102 HD23 0.02 0.03 0.07 -0.04 0.89 0.96 1nu1A1 SER 103 H 0.01 0.70 0.34 -0.55 8.46 8.97 1nu1A1 SER 103 HA 0.02 0.05 0.18 -0.75 4.49 3.99 1nu1A1 SER 103 HB2 0.01 0.06 -0.11 -0.04 3.95 3.88 1nu1A1 SER 103 HB3 0.01 0.16 -0.04 -0.04 3.93 4.03 1nu1A1 LYS 104 H 0.01 0.14 -0.07 -0.55 8.42 7.94 1nu1A1 LYS 104 HA 0.01 0.06 0.32 -0.75 4.32 3.97 1nu1A1 LYS 104 HB2 0.01 0.02 0.10 -0.04 1.87 1.95 1nu1A1 LYS 104 HB3 0.01 0.01 0.13 -0.04 1.79 1.90 1nu1A1 LYS 104 HG2 0.01 -0.07 0.01 -0.04 1.46 1.38 1nu1A1 LYS 104 HG3 0.01 0.05 -0.20 -0.04 1.46 1.29 1nu1A1 LYS 104 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1nu1A1 LYS 104 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1nu1A1 LYS 104 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1nu1A1 LYS 104 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1nu1A1 ASP 105 H 0.02 0.25 -0.67 -0.55 8.40 7.45 1nu1A1 ASP 105 HA 0.01 0.05 0.36 -0.75 4.63 4.30 1nu1A1 ASP 105 HB2 0.02 0.20 0.02 -0.04 2.71 2.90 1nu1A1 ASP 105 HB3 0.01 -0.07 0.10 -0.04 2.70 2.69 1nu1A1 LEU 106 H 0.02 0.54 -0.46 -0.55 8.37 7.92 1nu1A1 LEU 106 HA 0.03 -0.01 0.28 -0.75 4.35 3.90 1nu1A1 LEU 106 HB2 0.02 0.15 0.04 -0.04 1.64 1.81 1nu1A1 LEU 106 HB3 0.02 0.02 0.01 -0.04 1.64 1.65 1nu1A1 LEU 106 HG 0.03 -0.02 -0.23 -0.04 1.64 1.38 1nu1A1 LEU 106 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.83 1nu1A1 LEU 106 HD23 0.02 -0.02 -0.16 -0.04 0.89 0.69 1nu1A1 PRO 107 HA 0.05 0.05 0.37 -0.51 4.44 4.41 1nu1A1 PRO 107 HB2 0.02 -0.13 0.14 -0.04 2.28 2.26 1nu1A1 PRO 107 HB3 0.05 0.05 0.05 -0.04 2.02 2.12 1nu1A1 PRO 107 HG2 0.02 0.10 0.08 -0.04 2.03 2.19 1nu1A1 PRO 107 HG3 0.03 0.01 0.05 -0.04 2.03 2.09 1nu1A1 PRO 107 HD2 0.02 0.20 -0.09 -0.04 3.68 3.77 1nu1A1 PRO 107 HD3 0.02 0.09 0.05 -0.04 3.65 3.77 1nu1A1 LYS 108 H -0.00 0.20 -0.04 -0.55 8.42 8.02 1nu1A1 LYS 108 HA -0.07 0.00 0.28 -0.75 4.32 3.77 1nu1A1 LYS 108 HB2 -0.02 -0.00 0.08 -0.04 1.87 1.88 1nu1A1 LYS 108 HB3 -0.02 0.09 -0.08 -0.04 1.79 1.74 1nu1A1 LYS 108 HG2 -0.04 0.05 -0.07 -0.04 1.46 1.37 1nu1A1 LYS 108 HG3 -0.06 -0.08 0.06 -0.04 1.46 1.34 1nu1A1 LYS 108 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.59 1nu1A1 LYS 108 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1nu1A1 LYS 108 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.93 1nu1A1 LYS 108 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 1nu1A1 ALA 109 H -0.01 0.50 -0.45 -0.55 8.40 7.90 1nu1A1 ALA 109 HA -0.01 0.00 0.36 -0.75 4.34 3.94 1nu1A1 ALA 109 HB3 0.03 0.06 -0.02 -0.04 1.41 1.44 1nu1A1 VAL 110 H 0.01 0.68 -0.06 -0.55 8.24 8.33 1nu1A1 VAL 110 HA 0.10 -0.02 0.26 -0.75 4.13 3.71 1nu1A1 VAL 110 HB 0.06 0.14 0.18 -0.04 2.12 2.46 1nu1A1 VAL 110 HG13 0.29 -0.03 -0.26 -0.04 0.97 0.94 1nu1A1 VAL 110 HG23 0.07 0.02 -0.02 -0.04 0.95 0.97 1nu1A1 GLU 111 H -0.21 0.57 -0.04 -0.55 8.60 8.37 1nu1A1 GLU 111 HA -0.68 0.00 0.27 -0.75 4.29 3.13 1nu1A1 GLU 111 HB2 -0.40 -0.01 0.01 -0.04 2.09 1.64 1nu1A1 GLU 111 HB3 -0.18 0.05 0.10 -0.04 1.99 1.92 1nu1A1 GLU 111 HG2 -0.16 -0.02 -0.10 -0.04 2.34 2.02 1nu1A1 GLU 111 HG3 -0.29 0.01 -0.01 -0.04 2.34 2.01 1nu1A1 LEU 112 H -0.10 0.81 -0.21 -0.55 8.37 8.32 1nu1A1 LEU 112 HA -0.09 -0.09 0.27 -0.75 4.35 3.69 1nu1A1 LEU 112 HB2 -0.06 0.22 0.19 -0.04 1.64 1.95 1nu1A1 LEU 112 HB3 -0.09 -0.07 -0.03 -0.04 1.64 1.40 1nu1A1 LEU 112 HG -0.07 0.04 0.04 -0.04 1.64 1.61 1nu1A1 LEU 112 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1nu1A1 LEU 112 HD23 -0.07 -0.03 -0.02 -0.04 0.89 0.73 1nu1A1 LEU 113 H -0.01 0.64 -0.07 -0.55 8.37 8.38 1nu1A1 LEU 113 HA 0.01 -0.05 0.29 -0.75 4.35 3.84 1nu1A1 LEU 113 HB2 0.11 0.14 0.12 -0.04 1.64 1.98 1nu1A1 LEU 113 HB3 0.32 -0.00 -0.07 -0.04 1.64 1.84 1nu1A1 LEU 113 HG 0.14 -0.05 -0.03 -0.04 1.64 1.66 1nu1A1 LEU 113 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.83 1nu1A1 LEU 113 HD23 0.11 0.02 -0.22 -0.04 0.89 0.75 1nu1A1 ALA 114 H -0.02 0.68 -0.17 -0.55 8.40 8.34 1nu1A1 ALA 114 HA -0.65 -0.01 0.31 -0.75 4.34 3.24 1nu1A1 ALA 114 HB3 -0.55 0.06 0.05 -0.04 1.41 0.93 1nu1A1 ASP 115 H -0.15 0.59 0.03 -0.55 8.40 8.33 1nu1A1 ASP 115 HA -0.09 -0.08 0.33 -0.75 4.63 4.03 1nu1A1 ASP 115 HB2 -0.09 0.04 0.09 -0.04 2.71 2.72 1nu1A1 ASP 115 HB3 -0.08 0.12 0.09 -0.04 2.70 2.79 1nu1A1 ILE 116 H -0.08 0.58 -0.35 -0.55 8.25 7.85 1nu1A1 ILE 116 HA -0.05 -0.01 0.30 -0.75 4.18 3.67 1nu1A1 ILE 116 HB -0.08 0.13 0.17 -0.04 1.89 2.07 1nu1A1 ILE 116 HG12 -0.05 0.01 -0.01 -0.04 1.49 1.40 1nu1A1 ILE 116 HG13 -0.08 0.03 -0.00 -0.04 1.21 1.11 1nu1A1 ILE 116 HG23 -0.14 0.04 -0.12 -0.04 0.93 0.67 1nu1A1 ILE 116 HD13 -0.20 -0.05 -0.17 -0.04 0.88 0.41 1nu1A1 VAL 117 H -0.04 0.71 0.06 -0.55 8.24 8.42 1nu1A1 VAL 117 HA 0.02 -0.02 0.07 -0.75 4.13 3.45 1nu1A1 VAL 117 HB 0.07 0.03 0.12 -0.04 2.12 2.30 1nu1A1 VAL 117 HG13 0.18 0.01 -0.10 -0.04 0.97 1.02 1nu1A1 VAL 117 HG23 0.06 -0.03 0.02 -0.04 0.95 0.95 1nu1A1 GLN 118 H -0.03 0.26 -0.55 -0.55 8.47 7.61 1nu1A1 GLN 118 HA 0.07 0.19 1.00 -0.75 4.36 4.87 1nu1A1 GLN 118 HB2 -0.09 0.05 -0.04 -0.04 2.15 2.02 1nu1A1 GLN 118 HB3 -0.02 -0.06 -0.08 -0.04 2.02 1.81 1nu1A1 GLN 118 HG2 0.03 0.00 -0.06 -0.04 2.40 2.33 1nu1A1 GLN 118 HG3 0.01 -0.00 -0.32 -0.04 2.39 2.04 1nu1A1 GLN 118 HE21 -0.66 0.39 0.07 -0.04 6.97 6.73 1nu1A1 GLN 118 HE22 -0.41 0.09 -0.09 -0.04 7.69 7.25 1nu1A1 ASN 119 H -0.04 0.37 0.14 -0.55 8.53 8.46 1nu1A1 ASN 119 HA -0.01 0.19 0.75 -0.75 4.76 4.93 1nu1A1 ASN 119 HB2 -0.03 -0.02 0.31 -0.04 2.88 3.10 1nu1A1 ASN 119 HB3 -0.02 -0.18 0.24 -0.04 2.79 2.79 1nu1A1 ASN 119 HD21 -0.03 0.07 -0.01 -0.04 7.03 7.02 1nu1A1 ASN 119 HD22 -0.04 -0.12 0.06 -0.04 7.74 7.61 1nu1A1 CYS 120 H -0.00 0.35 -0.31 -0.55 8.50 7.98 1nu1A1 CYS 120 HA -0.01 0.10 0.45 -0.75 4.58 4.36 1nu1A1 CYS 120 HB2 -0.01 0.27 0.02 -0.04 2.97 3.21 1nu1A1 CYS 120 HB3 -0.01 -0.07 0.09 -0.04 2.97 2.95 1nu1A1 SER 121 H -0.01 0.29 0.39 -0.55 8.46 8.59 1nu1A1 SER 121 HA -0.01 -0.01 0.37 -0.75 4.49 4.09 1nu1A1 SER 121 HB2 -0.01 0.20 -0.50 -0.04 3.95 3.60 1nu1A1 SER 121 HB3 -0.00 -0.17 -0.08 -0.04 3.93 3.63 1nu1A1 LEU 122 H -0.01 0.29 0.11 -0.55 8.37 8.20 1nu1A1 LEU 122 HA 0.00 0.17 0.48 -0.75 4.35 4.25 1nu1A1 LEU 122 HB2 -0.03 -0.09 0.23 -0.04 1.64 1.71 1nu1A1 LEU 122 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.61 1nu1A1 LEU 122 HG -0.02 0.20 -0.10 -0.04 1.64 1.68 1nu1A1 LEU 122 HD13 -0.03 -0.03 0.04 -0.04 0.93 0.87 1nu1A1 LEU 122 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 1nu1A1 GLU 123 H 0.00 0.54 -0.07 -0.55 8.60 8.53 1nu1A1 GLU 123 HA -0.01 0.08 0.39 -0.75 4.29 4.00 1nu1A1 GLU 123 HB2 0.00 0.02 0.12 -0.04 2.09 2.20 1nu1A1 GLU 123 HB3 -0.00 -0.13 0.08 -0.04 1.99 1.91 1nu1A1 GLU 123 HG2 -0.01 -0.01 -0.14 -0.04 2.34 2.15 1nu1A1 GLU 123 HG3 -0.00 0.20 -0.05 -0.04 2.34 2.45 1nu1A1 ASP 124 H -0.01 0.17 0.18 -0.55 8.40 8.20 1nu1A1 ASP 124 HA -0.01 0.10 0.39 -0.75 4.63 4.35 1nu1A1 ASP 124 HB2 -0.01 -0.03 0.14 -0.04 2.71 2.78 1nu1A1 ASP 124 HB3 -0.01 0.06 0.03 -0.04 2.70 2.74 1nu1A1 SER 125 H 0.00 0.05 -0.19 -0.55 8.46 7.78 1nu1A1 SER 125 HA 0.01 0.08 0.38 -0.75 4.49 4.21 1nu1A1 SER 125 HB2 0.01 0.07 0.04 -0.04 3.95 4.03 1nu1A1 SER 125 HB3 0.00 0.03 0.10 -0.04 3.93 4.02 1nu1A1 GLN 126 H 0.02 0.08 -0.24 -0.55 8.47 7.77 1nu1A1 GLN 126 HA 0.03 0.01 0.31 -0.75 4.36 3.95 1nu1A1 GLN 126 HB2 0.03 0.06 0.20 -0.04 2.15 2.40 1nu1A1 GLN 126 HB3 0.05 0.05 -0.01 -0.04 2.02 2.06 1nu1A1 GLN 126 HG2 0.02 -0.11 0.10 -0.04 2.40 2.37 1nu1A1 GLN 126 HG3 0.02 0.20 0.11 -0.04 2.39 2.68 1nu1A1 GLN 126 HE21 0.01 -0.03 0.04 -0.04 6.97 6.94 1nu1A1 GLN 126 HE22 0.01 0.00 0.07 -0.04 7.69 7.74 1nu1A1 ILE 127 H 0.04 0.56 -0.02 -0.55 8.25 8.28 1nu1A1 ILE 127 HA 0.27 0.02 0.21 -0.75 4.18 3.93 1nu1A1 ILE 127 HB 0.01 -0.00 -0.04 -0.04 1.89 1.82 1nu1A1 ILE 127 HG12 -0.18 0.04 -0.01 -0.04 1.49 1.31 1nu1A1 ILE 127 HG13 -0.26 -0.07 -0.11 -0.04 1.21 0.73 1nu1A1 ILE 127 HG23 -0.01 0.07 -0.09 -0.04 0.93 0.86 1nu1A1 ILE 127 HD13 -0.13 0.02 -0.16 -0.04 0.88 0.57 1nu1A1 GLU 128 H 0.05 0.43 -0.69 -0.55 8.60 7.84 1nu1A1 GLU 128 HA 0.08 0.05 0.46 -0.75 4.29 4.12 1nu1A1 GLU 128 HB2 0.02 0.26 0.18 -0.04 2.09 2.51 1nu1A1 GLU 128 HB3 0.03 -0.03 0.15 -0.04 1.99 2.10 1nu1A1 GLU 128 HG2 0.02 -0.07 0.02 -0.04 2.34 2.27 1nu1A1 GLU 128 HG3 0.03 -0.04 0.03 -0.04 2.34 2.32 1nu1A1 LYS 129 H 0.03 0.60 0.29 -0.55 8.42 8.79 1nu1A1 LYS 129 HA 0.01 -0.07 0.39 -0.75 4.32 3.90 1nu1A1 LYS 129 HB2 0.02 0.11 0.26 -0.04 1.87 2.22 1nu1A1 LYS 129 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 1nu1A1 LYS 129 HG2 0.01 -0.05 0.07 -0.04 1.46 1.45 1nu1A1 LYS 129 HG3 0.01 -0.02 0.10 -0.04 1.46 1.51 1nu1A1 LYS 129 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1nu1A1 LYS 129 HD3 0.01 0.01 0.00 -0.04 1.68 1.67 1nu1A1 LYS 129 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1nu1A1 LYS 129 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1nu1A1 GLU 130 H 0.04 0.81 -0.31 -0.55 8.60 8.60 1nu1A1 GLU 130 HA -0.07 -0.08 0.27 -0.75 4.29 3.67 1nu1A1 GLU 130 HB2 0.13 0.14 -0.12 -0.04 2.09 2.19 1nu1A1 GLU 130 HB3 -0.29 -0.04 -0.08 -0.04 1.99 1.54 1nu1A1 GLU 130 HG2 0.04 -0.02 -0.20 -0.04 2.34 2.13 1nu1A1 GLU 130 HG3 0.06 0.03 -0.25 -0.04 2.34 2.14 1nu1A1 ARG 131 H 0.03 0.66 -0.17 -0.55 8.46 8.43 1nu1A1 ARG 131 HA -0.39 0.02 0.55 -0.75 4.34 3.77 1nu1A1 ARG 131 HB2 0.13 0.20 0.16 -0.04 1.90 2.35 1nu1A1 ARG 131 HB3 0.33 0.14 0.21 -0.04 1.80 2.43 1nu1A1 ARG 131 HG2 0.04 0.01 0.13 -0.04 1.67 1.82 1nu1A1 ARG 131 HG3 0.03 -0.13 -0.09 -0.04 1.67 1.44 1nu1A1 ARG 131 HD2 0.08 -0.07 0.10 -0.04 3.22 3.30 1nu1A1 ARG 131 HD3 0.05 -0.11 0.07 -0.04 3.22 3.19 1nu1A1 ASP 132 H -0.03 0.41 -0.07 -0.55 8.40 8.17 1nu1A1 ASP 132 HA -0.02 0.01 0.29 -0.75 4.63 4.15 1nu1A1 ASP 132 HB2 -0.02 0.28 0.20 -0.04 2.71 3.13 1nu1A1 ASP 132 HB3 -0.01 -0.06 -0.04 -0.04 2.70 2.54 1nu1A1 VAL 133 H -0.07 0.33 -0.24 -0.55 8.24 7.71 1nu1A1 VAL 133 HA -0.02 0.02 0.52 -0.75 4.13 3.90 1nu1A1 VAL 133 HB -0.06 0.18 0.16 -0.04 2.12 2.36 1nu1A1 VAL 133 HG13 0.10 -0.00 -0.13 -0.04 0.97 0.89 1nu1A1 VAL 133 HG23 0.00 0.00 0.01 -0.04 0.95 0.93 1nu1A1 ILE 134 H -0.29 0.63 0.03 -0.55 8.25 8.07 1nu1A1 ILE 134 HA -0.10 -0.07 0.29 -0.75 4.18 3.54 1nu1A1 ILE 134 HB -0.38 0.13 0.07 -0.04 1.89 1.67 1nu1A1 ILE 134 HG12 -1.82 -0.10 0.03 -0.04 1.49 -0.44 1nu1A1 ILE 134 HG13 -0.77 0.39 0.22 -0.04 1.21 1.02 1nu1A1 ILE 134 HG23 -0.03 -0.02 -0.02 -0.04 0.93 0.82 1nu1A1 ILE 134 HD13 -1.35 -0.01 -0.06 -0.04 0.88 -0.58 1nu1A1 LEU 135 H -0.10 0.59 -0.42 -0.55 8.37 7.89 1nu1A1 LEU 135 HA -0.03 -0.01 0.50 -0.75 4.35 4.06 1nu1A1 LEU 135 HB2 -0.03 0.19 0.12 -0.04 1.64 1.87 1nu1A1 LEU 135 HB3 -0.02 -0.09 -0.04 -0.04 1.64 1.46 1nu1A1 LEU 135 HG -0.03 0.20 -0.08 -0.04 1.64 1.69 1nu1A1 LEU 135 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.81 1nu1A1 LEU 135 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.79 1nu1A1 GLN 136 H -0.02 0.45 -0.12 -0.55 8.47 8.23 1nu1A1 GLN 136 HA -0.00 -0.02 0.36 -0.75 4.36 3.95 1nu1A1 GLN 136 HB2 0.00 0.17 0.29 -0.04 2.15 2.57 1nu1A1 GLN 136 HB3 0.01 -0.10 0.03 -0.04 2.02 1.92 1nu1A1 GLN 136 HG2 -0.01 0.37 0.20 -0.04 2.40 2.92 1nu1A1 GLN 136 HG3 -0.00 -0.07 0.06 -0.04 2.39 2.34 1nu1A1 GLN 136 HE21 0.00 -0.02 0.00 -0.04 6.97 6.91 1nu1A1 GLN 136 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1nu1A1 GLU 137 H 0.02 0.63 -0.02 -0.55 8.60 8.68 1nu1A1 GLU 137 HA 0.04 -0.03 0.37 -0.75 4.29 3.91 1nu1A1 GLU 137 HB2 0.09 0.08 0.10 -0.04 2.09 2.32 1nu1A1 GLU 137 HB3 0.11 0.01 0.00 -0.04 1.99 2.06 1nu1A1 GLU 137 HG2 0.15 -0.03 0.01 -0.04 2.34 2.43 1nu1A1 GLU 137 HG3 0.08 -0.04 0.04 -0.04 2.34 2.38 1nu1A1 LEU 138 H 0.00 0.54 -0.36 -0.55 8.37 8.00 1nu1A1 LEU 138 HA -0.03 -0.06 0.30 -0.75 4.35 3.81 1nu1A1 LEU 138 HB2 -0.01 0.31 0.14 -0.04 1.64 2.03 1nu1A1 LEU 138 HB3 -0.02 -0.11 0.02 -0.04 1.64 1.50 1nu1A1 LEU 138 HG -0.02 0.29 0.07 -0.04 1.64 1.93 1nu1A1 LEU 138 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1nu1A1 LEU 138 HD23 -0.07 -0.05 -0.05 -0.04 0.89 0.69 1nu1A1 GLN 139 H 0.00 0.59 -0.23 -0.55 8.47 8.28 1nu1A1 GLN 139 HA 0.00 0.01 0.50 -0.75 4.36 4.12 1nu1A1 GLN 139 HB2 0.00 0.07 0.15 -0.04 2.15 2.33 1nu1A1 GLN 139 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 1nu1A1 GLN 139 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.31 1nu1A1 GLN 139 HG3 0.01 -0.03 0.05 -0.04 2.39 2.38 1nu1A1 GLN 139 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1nu1A1 GLN 139 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.63 1nu1A1 GLU 140 H 0.00 0.49 -0.03 -0.55 8.60 8.52 1nu1A1 GLU 140 HA 0.00 0.06 0.51 -0.75 4.29 4.11 1nu1A1 GLU 140 HB2 0.01 0.14 0.15 -0.04 2.09 2.34 1nu1A1 GLU 140 HB3 0.00 -0.06 -0.03 -0.04 1.99 1.86 1nu1A1 GLU 140 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.26 1nu1A1 GLU 140 HG3 0.01 0.09 -0.03 -0.04 2.34 2.37 1nu1A1 ASN 141 H -0.00 0.84 0.08 -0.55 8.53 8.91 1nu1A1 ASN 141 HA -0.01 -0.04 0.39 -0.75 4.76 4.35 1nu1A1 ASN 141 HB2 -0.03 0.09 0.12 -0.04 2.88 3.02 1nu1A1 ASN 141 HB3 -0.04 -0.06 -0.01 -0.04 2.79 2.64 1nu1A1 ASN 141 HD21 -0.02 -0.04 -0.09 -0.04 7.03 6.84 1nu1A1 ASN 141 HD22 -0.06 -0.02 -0.18 -0.04 7.74 7.44 1nu1A1 ASP 142 H -0.01 0.38 -0.54 -0.55 8.40 7.69 1nu1A1 ASP 142 HA -0.01 -0.04 0.17 -0.75 4.63 4.00 1nu1A1 ASP 142 HB2 0.01 0.24 0.03 -0.04 2.71 2.95 1nu1A1 ASP 142 HB3 0.03 -0.07 -0.01 -0.04 2.70 2.61 1nu1A1 THR 143 H -0.00 0.57 -0.53 -0.55 8.28 7.77 1nu1A1 THR 143 HA -0.00 0.11 0.87 -0.75 4.39 4.61 1nu1A1 THR 143 HB -0.01 -0.07 -0.02 -0.04 4.32 4.18 1nu1A1 THR 143 HG23 -0.01 -0.02 0.07 -0.04 1.22 1.22 1nu1A1 SER 144 H -0.01 0.54 -0.01 -0.55 8.46 8.44 1nu1A1 SER 144 HA -0.03 0.11 0.81 -0.75 4.49 4.63 1nu1A1 SER 144 HB2 -0.01 0.06 0.12 -0.04 3.95 4.07 1nu1A1 SER 144 HB3 -0.02 0.21 0.27 -0.04 3.93 4.35 1nu1A1 MET 145 H -0.15 0.38 0.13 -0.55 8.47 8.28 1nu1A1 MET 145 HA -0.06 0.08 0.20 -0.75 4.52 3.98 1nu1A1 MET 145 HB2 -0.76 -0.02 0.11 -0.04 2.15 1.44 1nu1A1 MET 145 HB3 -1.23 -0.01 -0.01 -0.04 2.03 0.74 1nu1A1 MET 145 HG2 -0.75 0.00 0.06 -0.04 2.63 1.89 1nu1A1 MET 145 HG3 -0.35 0.12 0.11 -0.04 2.56 2.41 1nu1A1 MET 145 HE3 -0.61 -0.06 -0.02 -0.04 2.10 1.37 1nu1A1 ARG 146 H -0.02 0.08 -0.33 -0.55 8.46 7.63 1nu1A1 ARG 146 HA 0.37 0.08 0.24 -0.75 4.34 4.27 1nu1A1 ARG 146 HB2 0.28 0.02 0.01 -0.04 1.90 2.17 1nu1A1 ARG 146 HB3 0.05 -0.06 0.02 -0.04 1.80 1.77 1nu1A1 ARG 146 HG2 -0.13 -0.01 -0.29 -0.04 1.67 1.20 1nu1A1 ARG 146 HG3 -0.01 0.05 -0.08 -0.04 1.67 1.58 1nu1A1 ARG 146 HD2 -0.03 0.01 -0.08 -0.04 3.22 3.08 1nu1A1 ARG 146 HD3 -0.10 -0.02 -0.13 -0.04 3.22 2.93 1nu1A1 ASP 147 H -0.01 0.09 -0.16 -0.55 8.40 7.77 1nu1A1 ASP 147 HA -0.03 -0.00 0.30 -0.75 4.63 4.14 1nu1A1 ASP 147 HB2 -0.03 0.21 0.19 -0.04 2.71 3.04 1nu1A1 ASP 147 HB3 -0.04 -0.02 -0.01 -0.04 2.70 2.58 1nu1A1 VAL 148 H -0.04 0.56 -0.24 -0.55 8.24 7.97 1nu1A1 VAL 148 HA -0.24 -0.00 0.35 -0.75 4.13 3.49 1nu1A1 VAL 148 HB 0.03 0.11 0.11 -0.04 2.12 2.34 1nu1A1 VAL 148 HG13 -1.09 -0.02 -0.15 -0.04 0.97 -0.34 1nu1A1 VAL 148 HG23 -0.05 0.03 -0.09 -0.04 0.95 0.80 1nu1A1 VAL 149 H 0.03 0.72 -0.03 -0.55 8.24 8.41 1nu1A1 VAL 149 HA -0.07 -0.07 -0.01 -0.75 4.13 3.23 1nu1A1 VAL 149 HB 0.05 0.04 -0.18 -0.04 2.12 1.99 1nu1A1 VAL 149 HG13 0.16 -0.03 -0.25 -0.04 0.97 0.81 1nu1A1 VAL 149 HG23 0.28 0.01 0.05 -0.04 0.95 1.24 1nu1A1 PHE 150 H 0.21 0.51 -0.32 -0.55 8.34 8.19 1nu1A1 PHE 150 HA -0.01 0.08 0.67 -0.75 4.62 4.60 1nu1A1 PHE 150 HB2 -0.08 0.12 0.06 -0.04 3.15 3.20 1nu1A1 PHE 150 HB3 0.01 -0.05 -0.03 -0.04 3.06 2.95 1nu1A1 PHE 150 HD2 -0.22 0.05 -0.07 -0.04 7.28 7.00 1nu1A1 PHE 150 HE2 -1.12 -0.02 -0.13 -0.04 7.38 6.07 1nu1A1 PHE 150 HZ -0.35 0.06 -0.18 -0.04 7.32 6.81 1nu1A1 ASN 151 H 0.04 0.65 0.06 -0.55 8.53 8.73 1nu1A1 ASN 151 HA 0.12 0.04 0.52 -0.75 4.76 4.69 1nu1A1 ASN 151 HB2 -0.08 0.24 0.26 -0.04 2.88 3.26 1nu1A1 ASN 151 HB3 0.03 -0.06 0.02 -0.04 2.79 2.73 1nu1A1 ASN 151 HD21 -0.06 -0.11 -0.01 -0.04 7.03 6.80 1nu1A1 ASN 151 HD22 -0.07 0.04 -0.05 -0.04 7.74 7.62 1nu1A1 TYR 152 H 0.02 0.45 -0.24 -0.55 8.29 7.96 1nu1A1 TYR 152 HA -0.01 0.04 0.23 -0.75 4.56 4.07 1nu1A1 TYR 152 HB2 -0.02 0.11 -0.05 -0.04 3.06 3.06 1nu1A1 TYR 152 HB3 -0.03 -0.02 -0.12 -0.04 2.98 2.77 1nu1A1 TYR 152 HD2 -0.04 0.01 -0.16 -0.04 7.15 6.92 1nu1A1 TYR 152 HE2 -0.15 -0.01 -0.05 -0.04 6.85 6.60 1nu1A1 LEU 153 H 0.07 0.38 -0.33 -0.55 8.37 7.94 1nu1A1 LEU 153 HA -0.04 0.02 0.29 -0.75 4.35 3.87 1nu1A1 LEU 153 HB2 -0.15 0.12 0.12 -0.04 1.64 1.68 1nu1A1 LEU 153 HB3 -0.13 0.06 0.13 -0.04 1.64 1.66 1nu1A1 LEU 153 HG -0.17 -0.08 -0.29 -0.04 1.64 1.06 1nu1A1 LEU 153 HD13 -0.04 0.05 -0.06 -0.04 0.93 0.84 1nu1A1 LEU 153 HD23 -0.17 -0.01 -0.16 -0.04 0.89 0.51 1nu1A1 HIS 154 H 0.18 0.53 -0.24 -0.55 8.41 8.33 1nu1A1 HIS 154 HA 0.02 -0.06 0.30 -0.75 4.63 4.13 1nu1A1 HIS 154 HB2 0.11 0.11 0.20 -0.04 3.26 3.64 1nu1A1 HIS 154 HB3 0.15 0.15 -0.10 -0.04 3.20 3.36 1nu1A1 HIS 154 HD2 0.37 0.10 -0.07 -0.04 6.97 7.32 1nu1A1 HIS 154 HE1 0.30 -0.06 -0.06 -0.04 7.75 7.89 1nu1A1 ALA 155 H 0.18 0.99 -0.01 -0.55 8.40 9.01 1nu1A1 ALA 155 HA 0.10 0.20 0.33 -0.75 4.34 4.22 1nu1A1 ALA 155 HB3 0.08 -0.04 0.05 -0.04 1.41 1.47 1nu1A1 THR 156 H -0.03 0.61 -0.30 -0.55 8.28 8.01 1nu1A1 THR 156 HA -0.09 0.12 0.80 -0.75 4.39 4.47 1nu1A1 THR 156 HB -0.10 0.01 -0.04 -0.04 4.32 4.15 1nu1A1 THR 156 HG23 -0.12 -0.01 -0.27 -0.04 1.22 0.77 1nu1A1 ALA 157 H -0.23 0.98 0.06 -0.55 8.40 8.66 1nu1A1 ALA 157 HA -0.66 -0.18 0.48 -0.75 4.34 3.23 1nu1A1 ALA 157 HB3 -0.69 -0.01 0.04 -0.04 1.41 0.71 1nu1A1 PHE 158 H -0.15 0.65 -0.32 -0.55 8.34 7.97 1nu1A1 PHE 158 HA -0.05 0.30 0.66 -0.75 4.62 4.78 1nu1A1 PHE 158 HB2 0.02 0.20 -0.25 -0.04 3.15 3.07 1nu1A1 PHE 158 HB3 -0.00 -0.22 -0.08 -0.04 3.06 2.72 1nu1A1 PHE 158 HD2 0.10 0.17 -0.36 -0.04 7.28 7.15 1nu1A1 PHE 158 HE2 0.17 0.00 -0.18 -0.04 7.38 7.33 1nu1A1 PHE 158 HZ 0.23 -0.07 -0.24 -0.04 7.32 7.20 1nu1A1 GLN 159 H -0.07 0.33 -0.60 -0.55 8.47 7.58 1nu1A1 GLN 159 HA -0.01 0.06 0.40 -0.75 4.36 4.06 1nu1A1 GLN 159 HB2 -0.06 0.03 0.10 -0.04 2.15 2.18 1nu1A1 GLN 159 HB3 -0.04 -0.06 0.00 -0.04 2.02 1.89 1nu1A1 GLN 159 HG2 -0.07 -0.05 0.11 -0.04 2.40 2.35 1nu1A1 GLN 159 HG3 -0.11 0.35 0.20 -0.04 2.39 2.79 1nu1A1 GLN 159 HE21 -0.12 -0.04 -0.01 -0.04 6.97 6.77 1nu1A1 GLN 159 HE22 -0.13 -0.03 0.02 -0.04 7.69 7.51 1nu1A1 GLY 160 H 0.02 0.12 0.21 -0.55 8.43 8.24 1nu1A1 GLY 160 HA2 0.01 -0.09 0.41 -0.51 4.01 3.83 1nu1A1 GLY 160 HA3 0.01 0.17 0.81 -0.51 4.01 4.49 1nu1A1 THR 161 H 0.06 0.63 -0.18 -0.55 8.28 8.24 1nu1A1 THR 161 HA -0.00 0.13 0.59 -0.75 4.39 4.34 1nu1A1 THR 161 HB -0.06 -0.01 0.17 -0.04 4.32 4.38 1nu1A1 THR 161 HG23 0.10 0.06 -0.09 -0.04 1.22 1.25 1nu1A1 PRO 162 HA -0.02 0.09 0.57 -0.51 4.44 4.58 1nu1A1 PRO 162 HB2 -0.09 -0.05 0.16 -0.04 2.28 2.26 1nu1A1 PRO 162 HB3 -0.03 0.22 0.20 -0.04 2.02 2.36 1nu1A1 PRO 162 HG2 -0.08 0.11 0.16 -0.04 2.03 2.18 1nu1A1 PRO 162 HG3 -0.03 0.02 0.14 -0.04 2.03 2.12 1nu1A1 PRO 162 HD2 -0.10 0.02 0.24 -0.04 3.68 3.79 1nu1A1 PRO 162 HD3 -0.04 0.17 0.26 -0.04 3.65 4.01 1nu1A1 LEU 163 H -0.16 0.16 -0.06 -0.55 8.37 7.76 1nu1A1 LEU 163 HA -0.22 -0.00 0.27 -0.75 4.35 3.64 1nu1A1 LEU 163 HB2 -0.46 -0.01 0.07 -0.04 1.64 1.19 1nu1A1 LEU 163 HB3 -0.76 0.08 -0.15 -0.04 1.64 0.78 1nu1A1 LEU 163 HG -0.95 0.02 -0.08 -0.04 1.64 0.59 1nu1A1 LEU 163 HD13 -0.64 -0.01 -0.01 -0.04 0.93 0.23 1nu1A1 LEU 163 HD23 -1.07 0.00 -0.11 -0.04 0.89 -0.33 1nu1A1 ALA 164 H 0.04 0.17 -0.91 -0.55 8.40 7.15 1nu1A1 ALA 164 HA 0.26 0.10 0.05 -0.75 4.34 3.99 1nu1A1 ALA 164 HB3 0.09 0.13 -0.15 -0.04 1.41 1.43 1nu1A1 GLN 165 H 0.02 0.61 -0.43 -0.55 8.47 8.12 1nu1A1 GLN 165 HA 0.03 0.01 0.53 -0.75 4.36 4.17 1nu1A1 GLN 165 HB2 0.00 0.10 -0.06 -0.04 2.15 2.15 1nu1A1 GLN 165 HB3 0.01 -0.13 0.04 -0.04 2.02 1.89 1nu1A1 GLN 165 HG2 0.01 -0.08 -0.02 -0.04 2.40 2.27 1nu1A1 GLN 165 HG3 0.01 0.10 0.06 -0.04 2.39 2.52 1nu1A1 GLN 165 HE21 0.02 -0.17 -0.17 -0.04 6.97 6.61 1nu1A1 GLN 165 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1nu1A1 SER 166 H -0.00 0.04 0.09 -0.55 8.46 8.04 1nu1A1 SER 166 HA -0.05 0.20 0.57 -0.75 4.49 4.46 1nu1A1 SER 166 HB2 -0.06 -0.06 0.07 -0.04 3.95 3.87 1nu1A1 SER 166 HB3 -0.01 0.12 0.03 -0.04 3.93 4.03 1nu1A1 VAL 167 H -0.09 0.16 0.09 -0.55 8.24 7.85 1nu1A1 VAL 167 HA -0.02 0.14 0.22 -0.75 4.13 3.72 1nu1A1 VAL 167 HB -0.10 -0.01 0.09 -0.04 2.12 2.06 1nu1A1 VAL 167 HG13 -0.07 0.03 -0.22 -0.04 0.97 0.68 1nu1A1 VAL 167 HG23 0.03 0.05 -0.28 -0.04 0.95 0.70 1nu1A1 GLU 168 H -0.21 0.05 -0.10 -0.55 8.60 7.80 1nu1A1 GLU 168 HA -0.19 0.11 0.55 -0.75 4.29 4.00 1nu1A1 GLU 168 HB2 -0.22 0.10 -0.04 -0.04 2.09 1.89 1nu1A1 GLU 168 HB3 -0.33 0.05 0.05 -0.04 1.99 1.71 1nu1A1 GLU 168 HG2 -0.73 0.04 -0.04 -0.04 2.34 1.57 1nu1A1 GLU 168 HG3 -1.40 -0.01 -0.12 -0.04 2.34 0.77 1nu1A1 GLY 169 H -0.06 -0.05 -0.46 -0.55 8.43 7.32 1nu1A1 GLY 169 HA2 -0.01 0.01 0.14 -0.51 4.01 3.64 1nu1A1 GLY 169 HA3 0.01 0.23 0.19 -0.51 4.01 3.93 1nu1A1 PRO 170 HA -0.00 0.13 0.54 -0.51 4.44 4.60 1nu1A1 PRO 170 HB2 0.01 -0.16 -0.10 -0.04 2.28 1.99 1nu1A1 PRO 170 HB3 0.00 0.09 0.07 -0.04 2.02 2.14 1nu1A1 PRO 170 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1nu1A1 PRO 170 HG3 0.01 0.10 0.07 -0.04 2.03 2.16 1nu1A1 PRO 170 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 1nu1A1 PRO 170 HD3 0.01 0.14 0.16 -0.04 3.65 3.92 1nu1A1 SER 171 H 0.00 0.17 0.12 -0.55 8.46 8.21 1nu1A1 SER 171 HA 0.00 0.13 0.22 -0.75 4.49 4.09 1nu1A1 SER 171 HB2 0.01 0.04 -0.02 -0.04 3.95 3.94 1nu1A1 SER 171 HB3 0.00 0.08 0.10 -0.04 3.93 4.07 1nu1A1 GLU 172 H 0.01 0.03 -0.38 -0.55 8.60 7.71 1nu1A1 GLU 172 HA 0.01 0.04 0.22 -0.75 4.29 3.81 1nu1A1 GLU 172 HB2 0.01 0.00 0.06 -0.04 2.09 2.12 1nu1A1 GLU 172 HB3 0.01 0.05 -0.00 -0.04 1.99 2.00 1nu1A1 GLU 172 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 1nu1A1 GLU 172 HG3 0.01 0.03 0.02 -0.04 2.34 2.35 1nu1A1 ASN 173 H 0.02 0.31 -0.05 -0.55 8.53 8.27 1nu1A1 ASN 173 HA 0.02 -0.02 0.49 -0.75 4.76 4.50 1nu1A1 ASN 173 HB2 0.04 0.10 0.16 -0.04 2.88 3.13 1nu1A1 ASN 173 HB3 0.03 0.12 0.08 -0.04 2.79 2.98 1nu1A1 ASN 173 HD21 0.01 0.10 0.18 -0.04 7.03 7.29 1nu1A1 ASN 173 HD22 0.02 0.05 0.03 -0.04 7.74 7.80 1nu1A1 VAL 174 H 0.05 0.31 -0.13 -0.55 8.24 7.92 1nu1A1 VAL 174 HA 0.26 0.02 0.31 -0.75 4.13 3.96 1nu1A1 VAL 174 HB 0.03 0.06 0.06 -0.04 2.12 2.23 1nu1A1 VAL 174 HG13 -0.05 -0.03 -0.19 -0.04 0.97 0.66 1nu1A1 VAL 174 HG23 0.03 0.01 -0.03 -0.04 0.95 0.92 1nu1A1 ARG 175 H 0.05 0.43 -0.33 -0.55 8.46 8.06 1nu1A1 ARG 175 HA 0.08 0.19 0.90 -0.75 4.34 4.75 1nu1A1 ARG 175 HB2 0.03 -0.06 0.04 -0.04 1.90 1.87 1nu1A1 ARG 175 HB3 0.03 -0.07 -0.03 -0.04 1.80 1.68 1nu1A1 ARG 175 HG2 0.02 0.02 -0.25 -0.04 1.67 1.42 1nu1A1 ARG 175 HG3 0.02 0.17 0.03 -0.04 1.67 1.85 1nu1A1 ARG 175 HD2 0.01 -0.10 -0.10 -0.04 3.22 2.98 1nu1A1 ARG 175 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.11 1nu1A1 LYS 176 H 0.03 0.34 0.03 -0.55 8.42 8.27 1nu1A1 LYS 176 HA 0.01 0.12 0.70 -0.75 4.32 4.40 1nu1A1 LYS 176 HB2 -0.00 -0.10 0.06 -0.04 1.87 1.80 1nu1A1 LYS 176 HB3 0.01 -0.02 0.05 -0.04 1.79 1.78 1nu1A1 LYS 176 HG2 0.01 0.05 0.05 -0.04 1.46 1.53 1nu1A1 LYS 176 HG3 -0.00 -0.01 -0.18 -0.04 1.46 1.22 1nu1A1 LYS 176 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.57 1nu1A1 LYS 176 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.52 1nu1A1 LYS 176 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.86 1nu1A1 LYS 176 HE3 0.00 -0.06 -0.04 -0.04 2.99 2.85 1nu1A1 LEU 177 H 0.01 0.97 0.15 -0.55 8.37 8.95 1nu1A1 LEU 177 HA -0.07 -0.15 0.33 -0.75 4.35 3.71 1nu1A1 LEU 177 HB2 -0.01 0.34 0.10 -0.04 1.64 2.03 1nu1A1 LEU 177 HB3 -0.33 -0.09 -0.14 -0.04 1.64 1.04 1nu1A1 LEU 177 HG -0.04 -0.05 0.05 -0.04 1.64 1.56 1nu1A1 LEU 177 HD13 0.05 0.02 -0.26 -0.04 0.93 0.70 1nu1A1 LEU 177 HD23 -0.15 -0.03 -0.10 -0.04 0.89 0.57 1nu1A1 SER 178 H -0.10 0.00 0.20 -0.55 8.46 8.02 1nu1A1 SER 178 HA -0.14 0.36 1.00 -0.75 4.49 4.95 1nu1A1 SER 178 HB2 -0.06 -0.05 0.17 -0.04 3.95 3.97 1nu1A1 SER 178 HB3 -0.06 0.22 0.05 -0.04 3.93 4.11 1nu1A1 ARG 179 H -0.10 0.22 0.16 -0.55 8.46 8.19 1nu1A1 ARG 179 HA -0.13 0.11 0.33 -0.75 4.34 3.89 1nu1A1 ARG 179 HB2 -0.07 0.07 0.14 -0.04 1.90 1.99 1nu1A1 ARG 179 HB3 -0.05 -0.03 0.14 -0.04 1.80 1.81 1nu1A1 ARG 179 HG2 -0.04 -0.03 -0.18 -0.04 1.67 1.38 1nu1A1 ARG 179 HG3 -0.06 0.02 0.10 -0.04 1.67 1.70 1nu1A1 ARG 179 HD2 -0.03 0.17 0.07 -0.04 3.22 3.39 1nu1A1 ARG 179 HD3 -0.03 -0.05 0.01 -0.04 3.22 3.11 1nu1A1 ALA 180 H -0.05 0.08 -0.18 -0.55 8.40 7.70 1nu1A1 ALA 180 HA -0.03 0.08 0.35 -0.75 4.34 3.99 1nu1A1 ALA 180 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 1nu1A1 ASP 181 H -0.06 0.05 -0.26 -0.55 8.40 7.58 1nu1A1 ASP 181 HA -0.01 0.02 0.39 -0.75 4.63 4.28 1nu1A1 ASP 181 HB2 -0.10 0.33 0.20 -0.04 2.71 3.10 1nu1A1 ASP 181 HB3 -0.05 0.05 0.00 -0.04 2.70 2.66 1nu1A1 LEU 182 H -0.10 0.37 -0.20 -0.55 8.37 7.88 1nu1A1 LEU 182 HA -0.06 0.00 0.40 -0.75 4.35 3.94 1nu1A1 LEU 182 HB2 -0.10 0.00 0.21 -0.04 1.64 1.72 1nu1A1 LEU 182 HB3 -0.09 0.01 -0.01 -0.04 1.64 1.50 1nu1A1 LEU 182 HG -0.26 0.14 -0.12 -0.04 1.64 1.36 1nu1A1 LEU 182 HD13 -0.40 -0.00 -0.15 -0.04 0.93 0.34 1nu1A1 LEU 182 HD23 -0.26 0.00 -0.13 -0.04 0.89 0.46 1nu1A1 THR 183 H -0.04 0.40 0.14 -0.55 8.28 8.23 1nu1A1 THR 183 HA -0.02 0.02 0.41 -0.75 4.39 4.05 1nu1A1 THR 183 HB -0.01 0.06 0.11 -0.04 4.32 4.44 1nu1A1 THR 183 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 1nu1A1 GLU 184 H 0.01 0.52 -0.41 -0.55 8.60 8.17 1nu1A1 GLU 184 HA 0.01 -0.02 0.38 -0.75 4.29 3.91 1nu1A1 GLU 184 HB2 0.02 0.32 0.20 -0.04 2.09 2.59 1nu1A1 GLU 184 HB3 0.05 0.01 0.06 -0.04 1.99 2.07 1nu1A1 GLU 184 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 1nu1A1 GLU 184 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1nu1A1 TYR 185 H 0.15 0.56 0.08 -0.55 8.29 8.53 1nu1A1 TYR 185 HA 0.15 -0.01 0.40 -0.75 4.56 4.34 1nu1A1 TYR 185 HB2 0.05 -0.03 0.12 -0.04 3.06 3.16 1nu1A1 TYR 185 HB3 -0.02 0.11 0.16 -0.04 2.98 3.19 1nu1A1 TYR 185 HD2 -0.05 0.04 -0.20 -0.04 7.15 6.89 1nu1A1 TYR 185 HE2 -0.09 0.02 -0.13 -0.04 6.85 6.61 1nu1A1 LEU 186 H 0.09 0.48 -0.15 -0.55 8.37 8.24 1nu1A1 LEU 186 HA -0.40 -0.03 0.45 -0.75 4.35 3.60 1nu1A1 LEU 186 HB2 -0.04 0.16 0.16 -0.04 1.64 1.88 1nu1A1 LEU 186 HB3 -0.09 0.06 0.02 -0.04 1.64 1.60 1nu1A1 LEU 186 HG -0.26 -0.09 -0.04 -0.04 1.64 1.22 1nu1A1 LEU 186 HD13 -0.04 0.01 -0.24 -0.04 0.93 0.62 1nu1A1 LEU 186 HD23 -0.18 0.02 -0.02 -0.04 0.89 0.66 1nu1A1 SER 187 H 0.00 0.60 -0.01 -0.55 8.46 8.51 1nu1A1 SER 187 HA 0.12 0.03 0.27 -0.75 4.49 4.16 1nu1A1 SER 187 HB2 0.03 0.04 0.03 -0.04 3.95 4.01 1nu1A1 SER 187 HB3 0.11 -0.05 0.02 -0.04 3.93 3.96 1nu1A1 ARG 188 H -0.08 0.60 -0.11 -0.55 8.46 8.31 1nu1A1 ARG 188 HA -0.16 0.05 0.49 -0.75 4.34 3.97 1nu1A1 ARG 188 HB2 -0.28 0.03 0.19 -0.04 1.90 1.81 1nu1A1 ARG 188 HB3 -0.79 -0.04 0.03 -0.04 1.80 0.95 1nu1A1 ARG 188 HG2 -0.07 -0.01 0.05 -0.04 1.67 1.60 1nu1A1 ARG 188 HG3 -0.09 -0.13 0.01 -0.04 1.67 1.42 1nu1A1 ARG 188 HD2 -0.17 0.09 0.16 -0.04 3.22 3.26 1nu1A1 ARG 188 HD3 -0.06 -0.02 0.07 -0.04 3.22 3.18 1nu1A1 HIS 189 H -0.21 0.51 -0.15 -0.55 8.41 8.02 1nu1A1 HIS 189 HA -0.14 0.23 0.90 -0.75 4.63 4.87 1nu1A1 HIS 189 HB2 -0.38 0.02 0.06 -0.04 3.26 2.93 1nu1A1 HIS 189 HB3 -0.23 -0.10 -0.04 -0.04 3.20 2.79 1nu1A1 HIS 189 HD2 -0.27 0.07 -0.04 -0.04 6.97 6.68 1nu1A1 HIS 189 HE1 -0.04 -0.08 -0.04 -0.04 7.75 7.55 1nu1A1 TYR 190 H 0.15 0.81 0.22 -0.55 8.29 8.92 1nu1A1 TYR 190 HA -0.00 -0.01 0.44 -0.75 4.56 4.24 1nu1A1 TYR 190 HB2 0.05 0.09 0.22 -0.04 3.06 3.38 1nu1A1 TYR 190 HB3 0.06 0.03 0.18 -0.04 2.98 3.20 1nu1A1 TYR 190 HD2 0.04 0.09 -0.08 -0.04 7.15 7.15 1nu1A1 TYR 190 HE2 0.19 -0.04 -0.11 -0.04 6.85 6.85 1nu1A1 LYS 191 H -0.02 0.66 0.17 -0.55 8.42 8.67 1nu1A1 LYS 191 HA -0.06 0.11 1.00 -0.75 4.32 4.62 1nu1A1 LYS 191 HB2 -0.33 -0.14 -0.04 -0.04 1.87 1.32 1nu1A1 LYS 191 HB3 -0.58 0.05 -0.05 -0.04 1.79 1.17 1nu1A1 LYS 191 HG2 -0.16 -0.01 -0.54 -0.04 1.46 0.71 1nu1A1 LYS 191 HG3 -0.20 -0.04 -0.03 -0.04 1.46 1.16 1nu1A1 LYS 191 HD2 -1.07 -0.20 -0.06 -0.04 1.69 0.32 1nu1A1 LYS 191 HD3 -0.30 0.46 -0.13 -0.04 1.68 1.68 1nu1A1 LYS 191 HE2 -0.16 0.27 0.09 -0.04 2.99 3.14 1nu1A1 LYS 191 HE3 -0.20 -0.13 0.01 -0.04 2.99 2.63 1nu1A1 ALA 192 H -0.02 -0.00 0.15 -0.55 8.40 7.98 1nu1A1 ALA 192 HA 0.02 0.08 0.22 -0.75 4.34 3.90 1nu1A1 ALA 192 HB3 0.03 -0.02 -0.10 -0.04 1.41 1.27 1nu1A1 PRO 193 HA -0.01 0.32 0.55 -0.51 4.44 4.80 1nu1A1 PRO 193 HB2 -0.02 0.07 0.08 -0.04 2.28 2.37 1nu1A1 PRO 193 HB3 -0.01 0.00 0.22 -0.04 2.02 2.19 1nu1A1 PRO 193 HG2 -0.02 0.04 0.12 -0.04 2.03 2.12 1nu1A1 PRO 193 HG3 -0.01 0.00 0.26 -0.04 2.03 2.24 1nu1A1 PRO 193 HD2 -0.07 0.19 -0.08 -0.04 3.68 3.68 1nu1A1 PRO 193 HD3 -0.04 -0.05 0.11 -0.04 3.65 3.64 1nu1A1 ARG 194 H -0.03 0.49 -0.41 -0.55 8.46 7.95 1nu1A1 ARG 194 HA -0.01 0.18 0.95 -0.75 4.34 4.69 1nu1A1 ARG 194 HB2 -0.05 0.19 0.19 -0.04 1.90 2.18 1nu1A1 ARG 194 HB3 -0.06 -0.18 0.23 -0.04 1.80 1.75 1nu1A1 ARG 194 HG2 -0.02 0.01 0.02 -0.04 1.67 1.64 1nu1A1 ARG 194 HG3 -0.04 -0.10 -0.17 -0.04 1.67 1.33 1nu1A1 ARG 194 HD2 -0.04 -0.03 0.03 -0.04 3.22 3.15 1nu1A1 ARG 194 HD3 -0.07 0.12 0.12 -0.04 3.22 3.35 1nu1A1 MET 195 H -0.01 0.69 -0.00 -0.55 8.47 8.60 1nu1A1 MET 195 HA 0.01 0.32 1.09 -0.75 4.52 5.19 1nu1A1 MET 195 HB2 -0.00 -0.05 -0.07 -0.04 2.15 1.99 1nu1A1 MET 195 HB3 -0.06 -0.03 0.04 -0.04 2.03 1.93 1nu1A1 MET 195 HG2 -0.02 0.01 -0.45 -0.04 2.63 2.12 1nu1A1 MET 195 HG3 0.02 -0.05 -0.16 -0.04 2.56 2.32 1nu1A1 MET 195 HE3 0.18 -0.02 -0.15 -0.04 2.10 2.07 1nu1A1 VAL 196 H 0.09 0.75 0.41 -0.55 8.24 8.93 1nu1A1 VAL 196 HA -0.00 0.15 1.10 -0.75 4.13 4.62 1nu1A1 VAL 196 HB 0.11 -0.15 0.14 -0.04 2.12 2.18 1nu1A1 VAL 196 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.75 1nu1A1 VAL 196 HG23 0.01 0.04 -0.16 -0.04 0.95 0.80 1nu1A1 LEU 197 H -0.05 0.57 0.37 -0.55 8.37 8.70 1nu1A1 LEU 197 HA 0.00 0.29 1.06 -0.75 4.35 4.94 1nu1A1 LEU 197 HB2 -0.31 -0.00 0.06 -0.04 1.64 1.34 1nu1A1 LEU 197 HB3 -0.13 -0.12 0.21 -0.04 1.64 1.55 1nu1A1 LEU 197 HG -0.06 0.05 -0.01 -0.04 1.64 1.58 1nu1A1 LEU 197 HD13 -0.53 0.01 -0.09 -0.04 0.93 0.29 1nu1A1 LEU 197 HD23 -0.14 -0.04 -0.09 -0.04 0.89 0.58 1nu1A1 ALA 198 H 0.18 0.60 0.39 -0.55 8.40 9.02 1nu1A1 ALA 198 HA -0.02 0.32 1.12 -0.75 4.34 5.00 1nu1A1 ALA 198 HB3 -0.22 -0.00 0.01 -0.04 1.41 1.16 1nu1A1 ALA 199 H -0.02 0.36 0.32 -0.55 8.40 8.52 1nu1A1 ALA 199 HA 0.04 0.51 1.01 -0.75 4.34 5.15 1nu1A1 ALA 199 HB3 0.03 -0.04 -0.10 -0.04 1.41 1.27 1nu1A1 ALA 200 H 0.02 0.22 0.15 -0.55 8.40 8.25 1nu1A1 ALA 200 HA 0.00 0.09 0.60 -0.75 4.34 4.27 1nu1A1 ALA 200 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.37 1nu1A1 GLY 201 H 0.01 0.42 0.23 -0.55 8.43 8.54 1nu1A1 GLY 201 HA2 0.00 0.01 0.37 -0.51 4.01 3.89 1nu1A1 GLY 201 HA3 0.01 0.18 0.83 -0.51 4.01 4.52 1nu1A1 GLY 202 H 0.01 0.24 -0.06 -0.55 8.43 8.08 1nu1A1 GLY 202 HA2 0.01 0.33 0.80 -0.51 4.01 4.64 1nu1A1 GLY 202 HA3 0.01 0.29 0.36 -0.51 4.01 4.16 1nu1A1 LEU 203 H 0.02 0.38 0.01 -0.55 8.37 8.23 1nu1A1 LEU 203 HA 0.02 0.12 0.35 -0.75 4.35 4.08 1nu1A1 LEU 203 HB2 0.02 0.03 -0.21 -0.04 1.64 1.44 1nu1A1 LEU 203 HB3 0.02 0.12 -0.02 -0.04 1.64 1.72 1nu1A1 LEU 203 HG 0.02 -0.05 -0.40 -0.04 1.64 1.17 1nu1A1 LEU 203 HD13 0.02 -0.01 -0.30 -0.04 0.93 0.60 1nu1A1 LEU 203 HD23 0.02 0.02 -0.54 -0.04 0.89 0.35 1nu1A1 GLU 204 H 0.02 0.17 0.08 -0.55 8.60 8.32 1nu1A1 GLU 204 HA 0.04 0.18 0.76 -0.75 4.29 4.51 1nu1A1 GLU 204 HB2 0.02 -0.00 0.16 -0.04 2.09 2.22 1nu1A1 GLU 204 HB3 0.03 -0.08 0.06 -0.04 1.99 1.95 1nu1A1 GLU 204 HG2 0.02 0.05 0.06 -0.04 2.34 2.43 1nu1A1 GLU 204 HG3 0.02 0.04 -0.03 -0.04 2.34 2.33 1nu1A1 HIS 205 H 0.12 0.24 0.11 -0.55 8.41 8.34 1nu1A1 HIS 205 HA 0.00 0.06 0.25 -0.75 4.63 4.19 1nu1A1 HIS 205 HB2 -0.01 0.03 0.08 -0.04 3.26 3.33 1nu1A1 HIS 205 HB3 -0.00 0.01 0.07 -0.04 3.20 3.23 1nu1A1 HIS 205 HD2 -0.00 -0.02 -0.27 -0.04 6.97 6.63 1nu1A1 HIS 205 HE1 -0.02 0.38 -0.09 -0.04 7.75 7.99 1nu1A1 ARG 206 H 0.07 0.07 -0.32 -0.55 8.46 7.73 1nu1A1 ARG 206 HA -0.00 0.09 0.30 -0.75 4.34 3.98 1nu1A1 ARG 206 HB2 0.02 -0.06 0.02 -0.04 1.90 1.84 1nu1A1 ARG 206 HB3 0.01 0.06 -0.08 -0.04 1.80 1.74 1nu1A1 ARG 206 HG2 0.04 0.05 0.01 -0.04 1.67 1.72 1nu1A1 ARG 206 HG3 0.06 -0.03 0.01 -0.04 1.67 1.67 1nu1A1 ARG 206 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 1nu1A1 ARG 206 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 1nu1A1 GLN 207 H -0.01 0.25 -0.27 -0.55 8.47 7.89 1nu1A1 GLN 207 HA -0.01 0.03 0.28 -0.75 4.36 3.91 1nu1A1 GLN 207 HB2 -0.01 0.09 0.03 -0.04 2.15 2.22 1nu1A1 GLN 207 HB3 0.01 0.01 -0.10 -0.04 2.02 1.89 1nu1A1 GLN 207 HG2 0.01 0.02 0.02 -0.04 2.40 2.41 1nu1A1 GLN 207 HG3 0.01 -0.07 0.08 -0.04 2.39 2.36 1nu1A1 GLN 207 HE21 0.01 0.06 0.00 -0.04 6.97 7.01 1nu1A1 GLN 207 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 1nu1A1 LEU 208 H -0.09 0.23 -0.28 -0.55 8.37 7.68 1nu1A1 LEU 208 HA -0.04 0.01 0.30 -0.75 4.35 3.87 1nu1A1 LEU 208 HB2 -0.23 0.07 0.02 -0.04 1.64 1.45 1nu1A1 LEU 208 HB3 -0.23 0.05 -0.16 -0.04 1.64 1.27 1nu1A1 LEU 208 HG -0.03 -0.06 -0.15 -0.04 1.64 1.35 1nu1A1 LEU 208 HD13 -0.04 0.01 -0.27 -0.04 0.93 0.59 1nu1A1 LEU 208 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 1nu1A1 LEU 209 H -0.27 0.40 -0.20 -0.55 8.37 7.76 1nu1A1 LEU 209 HA -0.08 -0.00 0.25 -0.75 4.35 3.76 1nu1A1 LEU 209 HB2 -0.13 0.09 0.11 -0.04 1.64 1.67 1nu1A1 LEU 209 HB3 -0.04 0.01 -0.06 -0.04 1.64 1.51 1nu1A1 LEU 209 HG -0.07 0.03 -0.07 -0.04 1.64 1.49 1nu1A1 LEU 209 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.85 1nu1A1 LEU 209 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 1nu1A1 ASP 210 H -0.04 0.53 -0.12 -0.55 8.40 8.22 1nu1A1 ASP 210 HA -0.01 -0.01 0.27 -0.75 4.63 4.13 1nu1A1 ASP 210 HB2 -0.00 0.08 0.15 -0.04 2.71 2.89 1nu1A1 ASP 210 HB3 0.00 -0.02 -0.00 -0.04 2.70 2.63 1nu1A1 LEU 211 H 0.02 0.63 -0.19 -0.55 8.37 8.29 1nu1A1 LEU 211 HA 0.11 -0.01 0.41 -0.75 4.35 4.10 1nu1A1 LEU 211 HB2 0.10 0.09 0.12 -0.04 1.64 1.90 1nu1A1 LEU 211 HB3 0.25 -0.06 0.01 -0.04 1.64 1.79 1nu1A1 LEU 211 HG 0.05 0.35 0.02 -0.04 1.64 2.02 1nu1A1 LEU 211 HD13 0.06 -0.02 -0.19 -0.04 0.93 0.74 1nu1A1 LEU 211 HD23 0.13 -0.03 -0.07 -0.04 0.89 0.87 1nu1A1 ALA 212 H 0.03 1.06 0.11 -0.55 8.40 9.06 1nu1A1 ALA 212 HA 0.07 -0.04 0.22 -0.75 4.34 3.84 1nu1A1 ALA 212 HB3 -0.06 -0.01 -0.00 -0.04 1.41 1.30 1nu1A1 GLN 213 H 0.03 0.96 -0.25 -0.55 8.47 8.66 1nu1A1 GLN 213 HA 0.05 -0.07 0.30 -0.75 4.36 3.89 1nu1A1 GLN 213 HB2 0.00 0.15 0.02 -0.04 2.15 2.28 1nu1A1 GLN 213 HB3 -0.00 -0.00 -0.09 -0.04 2.02 1.89 1nu1A1 GLN 213 HG2 0.01 -0.05 -0.04 -0.04 2.40 2.28 1nu1A1 GLN 213 HG3 0.01 -0.03 -0.04 -0.04 2.39 2.29 1nu1A1 GLN 213 HE21 0.02 0.02 0.05 -0.04 6.97 7.01 1nu1A1 GLN 213 HE22 0.02 -0.04 0.04 -0.04 7.69 7.67 1nu1A1 LYS 214 H -0.01 0.37 -0.12 -0.55 8.42 8.10 1nu1A1 LYS 214 HA -0.14 0.01 0.46 -0.75 4.32 3.90 1nu1A1 LYS 214 HB2 -0.16 0.08 0.14 -0.04 1.87 1.89 1nu1A1 LYS 214 HB3 -0.50 -0.05 0.19 -0.04 1.79 1.39 1nu1A1 LYS 214 HG2 -0.91 -0.01 -0.12 -0.04 1.46 0.38 1nu1A1 LYS 214 HG3 -0.25 -0.02 0.08 -0.04 1.46 1.23 1nu1A1 LYS 214 HD2 -0.09 -0.01 -0.03 -0.04 1.69 1.52 1nu1A1 LYS 214 HD3 -0.09 -0.05 -0.04 -0.04 1.68 1.46 1nu1A1 LYS 214 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1nu1A1 LYS 214 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 1nu1A1 HIS 215 H 0.13 0.52 -0.06 -0.55 8.41 8.46 1nu1A1 HIS 215 HA -0.05 0.26 0.97 -0.75 4.63 5.06 1nu1A1 HIS 215 HB2 -0.10 0.01 -0.13 -0.04 3.26 3.00 1nu1A1 HIS 215 HB3 -0.15 -0.02 0.08 -0.04 3.20 3.06 1nu1A1 HIS 215 HD2 0.11 0.04 -0.08 -0.04 6.97 7.00 1nu1A1 HIS 215 HE1 0.00 -0.02 -0.07 -0.04 7.75 7.61 1nu1A1 PHE 216 H 0.28 0.38 -0.07 -0.55 8.34 8.38 1nu1A1 PHE 216 HA 0.06 0.24 0.83 -0.75 4.62 4.99 1nu1A1 PHE 216 HB2 0.04 0.25 0.07 -0.04 3.15 3.47 1nu1A1 PHE 216 HB3 0.04 -0.12 0.07 -0.04 3.06 3.01 1nu1A1 PHE 216 HD2 0.07 0.01 -0.14 -0.04 7.28 7.18 1nu1A1 PHE 216 HE2 0.05 -0.00 -0.19 -0.04 7.38 7.20 1nu1A1 PHE 216 HZ 0.03 -0.04 -0.27 -0.04 7.32 6.99 1nu1A1 SER 217 H 0.08 0.22 -0.19 -0.55 8.46 8.02 1nu1A1 SER 217 HA 0.08 -0.09 0.56 -0.75 4.49 4.29 1nu1A1 SER 217 HB2 0.04 0.27 0.22 -0.04 3.95 4.42 1nu1A1 SER 217 HB3 0.02 0.04 0.15 -0.04 3.93 4.10 1nu1A1 GLY 218 H 0.07 -0.11 0.20 -0.55 8.43 8.05 1nu1A1 GLY 218 HA2 0.05 -0.02 0.29 -0.51 4.01 3.81 1nu1A1 GLY 218 HA3 0.04 0.24 0.85 -0.51 4.01 4.62 1nu1A1 LEU 219 H 0.10 -0.11 0.11 -0.55 8.37 7.92 1nu1A1 LEU 219 HA 0.18 0.37 0.92 -0.75 4.35 5.08 1nu1A1 LEU 219 HB2 0.09 -0.09 0.23 -0.04 1.64 1.83 1nu1A1 LEU 219 HB3 0.08 -0.14 0.31 -0.04 1.64 1.84 1nu1A1 LEU 219 HG 0.15 0.13 -0.07 -0.04 1.64 1.81 1nu1A1 LEU 219 HD13 0.14 0.02 -0.01 -0.04 0.93 1.04 1nu1A1 LEU 219 HD23 0.12 0.10 -0.08 -0.04 0.89 0.99 1nu1A1 SER 220 H 0.03 0.02 0.15 -0.55 8.46 8.12 1nu1A1 SER 220 HA 0.15 0.05 0.16 -0.75 4.49 4.10 1nu1A1 SER 220 HB2 -0.12 -0.00 0.13 -0.04 3.95 3.91 1nu1A1 SER 220 HB3 -0.01 0.10 0.13 -0.04 3.93 4.12 1nu1A1 GLY 221 H 0.09 -0.05 -0.66 -0.55 8.43 7.27 1nu1A1 GLY 221 HA2 0.05 0.04 0.35 -0.51 4.01 3.94 1nu1A1 GLY 221 HA3 0.06 -0.03 0.31 -0.51 4.01 3.84 1nu1A1 THR 222 H 0.07 0.21 -0.13 -0.55 8.28 7.88 1nu1A1 THR 222 HA 0.05 0.14 0.78 -0.75 4.39 4.60 1nu1A1 THR 222 HB 0.01 -0.01 0.16 -0.04 4.32 4.44 1nu1A1 THR 222 HG23 -0.00 -0.00 -0.01 -0.04 1.22 1.16 1nu1A1 TYR 223 H 0.13 0.27 -0.30 -0.55 8.29 7.84 1nu1A1 TYR 223 HA 0.00 0.09 0.42 -0.75 4.56 4.32 1nu1A1 TYR 223 HB2 0.01 0.06 -0.65 -0.04 3.06 2.44 1nu1A1 TYR 223 HB3 0.01 -0.28 0.11 -0.04 2.98 2.77 1nu1A1 TYR 223 HD2 0.01 0.04 -0.28 -0.04 7.15 6.88 1nu1A1 TYR 223 HE2 0.00 0.04 -0.04 -0.04 6.85 6.81 1nu1A1 ASP 224 H 0.08 0.05 0.07 -0.55 8.40 8.05 1nu1A1 ASP 224 HA -0.03 0.08 0.32 -0.75 4.63 4.25 1nu1A1 ASP 224 HB2 -0.00 0.06 0.17 -0.04 2.71 2.89 1nu1A1 ASP 224 HB3 -0.04 -0.01 0.15 -0.04 2.70 2.76 1nu1A1 GLU 225 H 0.04 -0.01 0.19 -0.55 8.60 8.27 1nu1A1 GLU 225 HA 0.03 -0.07 0.35 -0.75 4.29 3.84 1nu1A1 GLU 225 HB2 0.05 0.27 -0.09 -0.04 2.09 2.29 1nu1A1 GLU 225 HB3 0.03 -0.35 0.29 -0.04 1.99 1.92 1nu1A1 GLU 225 HG2 0.02 -0.09 0.09 -0.04 2.34 2.32 1nu1A1 GLU 225 HG3 0.03 -0.04 0.12 -0.04 2.34 2.41 1nu1A1 ASP 226 H 0.02 0.03 0.17 -0.55 8.40 8.07 1nu1A1 ASP 226 HA 0.01 0.04 0.50 -0.75 4.63 4.43 1nu1A1 ASP 226 HB2 0.01 -0.03 0.15 -0.04 2.71 2.80 1nu1A1 ASP 226 HB3 0.01 0.04 0.02 -0.04 2.70 2.74 1nu1A1 ALA 227 H 0.01 0.04 0.14 -0.55 8.40 8.04 1nu1A1 ALA 227 HA 0.00 -0.06 0.30 -0.75 4.34 3.83 1nu1A1 ALA 227 HB3 0.01 0.06 0.15 -0.04 1.41 1.60 1nu1A1 VAL 228 H 0.00 0.04 -0.11 -0.55 8.24 7.63 1nu1A1 VAL 228 HA -0.03 0.27 0.85 -0.75 4.13 4.46 1nu1A1 VAL 228 HB -0.00 -0.08 0.14 -0.04 2.12 2.13 1nu1A1 VAL 228 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.87 1nu1A1 VAL 228 HG23 -0.03 0.04 -0.18 -0.04 0.95 0.74 1nu1A1 PRO 229 HA 0.02 0.01 0.61 -0.51 4.44 4.58 1nu1A1 PRO 229 HB2 0.05 0.14 -0.02 -0.04 2.28 2.42 1nu1A1 PRO 229 HB3 0.03 -0.06 0.08 -0.04 2.02 2.03 1nu1A1 PRO 229 HG2 0.03 0.04 0.02 -0.04 2.03 2.08 1nu1A1 PRO 229 HG3 0.01 -0.06 -0.07 -0.04 2.03 1.87 1nu1A1 PRO 229 HD2 0.01 0.14 0.15 -0.04 3.68 3.94 1nu1A1 PRO 229 HD3 -0.02 0.41 -0.12 -0.04 3.65 3.87 1nu1A1 THR 230 H 0.03 0.02 0.15 -0.55 8.28 7.93 1nu1A1 THR 230 HA 0.07 0.19 0.61 -0.75 4.39 4.51 1nu1A1 THR 230 HB 0.03 -0.01 0.01 -0.04 4.32 4.31 1nu1A1 THR 230 HG23 0.04 -0.03 0.11 -0.04 1.22 1.30 1nu1A1 LEU 231 H 0.03 0.13 0.13 -0.55 8.37 8.12 1nu1A1 LEU 231 HA -0.08 0.15 0.76 -0.75 4.35 4.41 1nu1A1 LEU 231 HB2 -0.01 -0.01 0.15 -0.04 1.64 1.73 1nu1A1 LEU 231 HB3 -0.06 -0.01 -0.11 -0.04 1.64 1.41 1nu1A1 LEU 231 HG -0.34 0.07 -0.02 -0.04 1.64 1.32 1nu1A1 LEU 231 HD13 -0.18 -0.02 -0.01 -0.04 0.93 0.68 1nu1A1 LEU 231 HD23 -0.54 0.01 -0.05 -0.04 0.89 0.27 1nu1A1 SER 232 H -0.07 0.16 0.16 -0.55 8.46 8.17 1nu1A1 SER 232 HA -0.01 0.12 0.61 -0.75 4.49 4.46 1nu1A1 SER 232 HB2 -0.01 0.07 0.10 -0.04 3.95 4.06 1nu1A1 SER 232 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 1nu1A1 PRO 233 HA -0.00 -0.02 0.51 -0.51 4.44 4.42 1nu1A1 PRO 233 HB2 0.02 0.00 -0.03 -0.04 2.28 2.23 1nu1A1 PRO 233 HB3 0.03 0.05 0.06 -0.04 2.02 2.11 1nu1A1 PRO 233 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 1nu1A1 PRO 233 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 1nu1A1 PRO 233 HD2 0.00 0.06 0.24 -0.04 3.68 3.95 1nu1A1 PRO 233 HD3 0.01 0.29 0.28 -0.04 3.65 4.19 1nu1A1 CYS 234 H -0.00 0.15 0.11 -0.55 8.50 8.21 1nu1A1 CYS 234 HA -0.02 0.19 0.96 -0.75 4.58 4.96 1nu1A1 CYS 234 HB2 -0.21 -0.05 0.06 -0.04 2.97 2.72 1nu1A1 CYS 234 HB3 -0.21 0.02 -0.05 -0.04 2.97 2.68 1nu1A1 ARG 235 H 0.06 0.17 0.09 -0.55 8.46 8.22 1nu1A1 ARG 235 HA 0.14 0.05 0.60 -0.75 4.34 4.37 1nu1A1 ARG 235 HB2 0.06 -0.05 0.05 -0.04 1.90 1.92 1nu1A1 ARG 235 HB3 0.07 0.02 0.09 -0.04 1.80 1.94 1nu1A1 ARG 235 HG2 0.11 0.19 -0.08 -0.04 1.67 1.85 1nu1A1 ARG 235 HG3 0.06 -0.08 -0.01 -0.04 1.67 1.60 1nu1A1 ARG 235 HD2 0.04 0.12 -0.32 -0.04 3.22 3.02 1nu1A1 ARG 235 HD3 0.04 -0.06 -0.05 -0.04 3.22 3.11 1nu1A1 PHE 236 H 0.32 0.11 0.24 -0.55 8.34 8.46 1nu1A1 PHE 236 HA 0.13 0.19 0.53 -0.75 4.62 4.72 1nu1A1 PHE 236 HB2 0.18 -0.03 0.11 -0.04 3.15 3.36 1nu1A1 PHE 236 HB3 0.06 0.00 0.16 -0.04 3.06 3.24 1nu1A1 PHE 236 HD2 -0.10 0.02 -0.18 -0.04 7.28 6.97 1nu1A1 PHE 236 HE2 -0.11 0.10 -0.12 -0.04 7.38 7.21 1nu1A1 PHE 236 HZ -0.07 0.16 0.06 -0.04 7.32 7.43 1nu1A1 THR 237 H -0.71 0.44 0.40 -0.55 8.28 7.86 1nu1A1 THR 237 HA -0.05 0.25 1.19 -0.75 4.39 5.03 1nu1A1 THR 237 HB -0.22 0.11 0.11 -0.04 4.32 4.27 1nu1A1 THR 237 HG23 -0.11 -0.02 -0.16 -0.04 1.22 0.89 1nu1A1 GLY 238 H -0.84 -0.01 0.13 -0.55 8.43 7.16 1nu1A1 GLY 238 HA2 -0.11 0.03 0.11 -0.51 4.01 3.52 1nu1A1 GLY 238 HA3 0.03 0.12 0.46 -0.51 4.01 4.11 1nu1A1 SER 239 H -0.15 0.01 0.19 -0.55 8.46 7.97 1nu1A1 SER 239 HA -0.37 0.16 0.76 -0.75 4.49 4.28 1nu1A1 SER 239 HB2 -0.16 -0.19 0.19 -0.04 3.95 3.74 1nu1A1 SER 239 HB3 -0.18 0.11 -0.13 -0.04 3.93 3.69 1nu1A1 GLN 240 H -0.14 0.36 0.23 -0.55 8.47 8.37 1nu1A1 GLN 240 HA 0.03 0.32 0.93 -0.75 4.36 4.89 1nu1A1 GLN 240 HB2 0.20 0.10 -0.29 -0.04 2.15 2.12 1nu1A1 GLN 240 HB3 -0.04 -0.05 -0.06 -0.04 2.02 1.84 1nu1A1 GLN 240 HG2 0.05 -0.06 -0.29 -0.04 2.40 2.06 1nu1A1 GLN 240 HG3 0.10 0.00 -0.10 -0.04 2.39 2.35 1nu1A1 GLN 240 HE21 0.11 0.07 -0.12 -0.04 6.97 6.98 1nu1A1 GLN 240 HE22 0.08 -0.04 -0.16 -0.04 7.69 7.53 1nu1A1 ILE 241 H 0.01 0.51 0.22 -0.55 8.25 8.43 1nu1A1 ILE 241 HA -0.08 0.09 0.63 -0.75 4.18 4.06 1nu1A1 ILE 241 HB -0.14 0.10 0.05 -0.04 1.89 1.86 1nu1A1 ILE 241 HG12 -0.28 -0.05 -0.26 -0.04 1.49 0.86 1nu1A1 ILE 241 HG13 -0.26 0.00 -0.01 -0.04 1.21 0.90 1nu1A1 ILE 241 HG23 -0.05 0.01 0.03 -0.04 0.93 0.88 1nu1A1 ILE 241 HD13 -0.60 -0.00 -0.05 -0.04 0.88 0.19 1nu1A1 CYS 242 H -0.03 0.26 0.08 -0.55 8.50 8.26 1nu1A1 CYS 242 HA 0.10 0.25 1.05 -0.75 4.58 5.22 1nu1A1 CYS 242 HB2 0.04 -0.00 0.12 -0.04 2.97 3.09 1nu1A1 CYS 242 HB3 0.09 -0.02 -0.10 -0.04 2.97 2.90 1nu1A1 HIS 243 H 0.23 0.75 0.17 -0.55 8.41 9.02 1nu1A1 HIS 243 HA -0.00 0.12 0.68 -0.75 4.63 4.66 1nu1A1 HIS 243 HB2 -0.10 0.01 0.04 -0.04 3.26 3.18 1nu1A1 HIS 243 HB3 0.06 -0.02 0.36 -0.04 3.20 3.55 1nu1A1 HIS 243 HD2 0.10 0.14 -0.32 -0.04 6.97 6.84 1nu1A1 HIS 243 HE1 -0.04 0.01 -0.00 -0.04 7.75 7.68 1nu1A1 ARG 244 H 0.16 0.24 0.02 -0.55 8.46 8.33 1nu1A1 ARG 244 HA 0.17 0.06 0.41 -0.75 4.34 4.23 1nu1A1 ARG 244 HB2 0.10 0.02 -0.01 -0.04 1.90 1.96 1nu1A1 ARG 244 HB3 0.10 0.05 0.14 -0.04 1.80 2.05 1nu1A1 ARG 244 HG2 0.07 0.04 -0.04 -0.04 1.67 1.70 1nu1A1 ARG 244 HG3 0.09 -0.03 -0.30 -0.04 1.67 1.39 1nu1A1 ARG 244 HD2 0.07 -0.09 0.03 -0.04 3.22 3.19 1nu1A1 ARG 244 HD3 0.08 -0.03 -0.09 -0.04 3.22 3.14 1nu1A1 GLU 245 H 0.11 0.57 0.23 -0.55 8.60 8.97 1nu1A1 GLU 245 HA 0.10 0.12 0.65 -0.75 4.29 4.41 1nu1A1 GLU 245 HB2 0.20 0.15 -0.23 -0.04 2.09 2.17 1nu1A1 GLU 245 HB3 0.02 -0.09 0.30 -0.04 1.99 2.17 1nu1A1 GLU 245 HG2 0.14 0.10 0.08 -0.04 2.34 2.63 1nu1A1 GLU 245 HG3 0.10 0.04 0.06 -0.04 2.34 2.50 1nu1A1 ASP 246 H 0.04 0.19 0.04 -0.55 8.40 8.12 1nu1A1 ASP 246 HA -0.01 0.08 0.20 -0.75 4.63 4.14 1nu1A1 ASP 246 HB2 0.00 0.02 0.06 -0.04 2.71 2.75 1nu1A1 ASP 246 HB3 -0.03 0.07 0.12 -0.04 2.70 2.82 1nu1A1 GLY 247 H 0.00 0.01 -0.62 -0.55 8.43 7.28 1nu1A1 GLY 247 HA2 -0.02 0.08 0.53 -0.51 4.01 4.09 1nu1A1 GLY 247 HA3 -0.01 -0.02 0.27 -0.51 4.01 3.74 1nu1A1 LEU 248 H -0.06 0.45 0.07 -0.55 8.37 8.28 1nu1A1 LEU 248 HA -0.08 0.12 0.67 -0.75 4.35 4.31 1nu1A1 LEU 248 HB2 -0.19 -0.06 0.15 -0.04 1.64 1.51 1nu1A1 LEU 248 HB3 -0.20 0.00 0.17 -0.04 1.64 1.57 1nu1A1 LEU 248 HG -0.17 0.05 0.17 -0.04 1.64 1.65 1nu1A1 LEU 248 HD13 -0.66 -0.01 0.09 -0.04 0.93 0.30 1nu1A1 LEU 248 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.65 1nu1A1 PRO 249 HA -0.02 0.15 0.52 -0.51 4.44 4.58 1nu1A1 PRO 249 HB2 0.00 -0.02 0.04 -0.04 2.28 2.26 1nu1A1 PRO 249 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 1nu1A1 PRO 249 HG2 -0.01 -0.00 -0.04 -0.04 2.03 1.94 1nu1A1 PRO 249 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 1nu1A1 PRO 249 HD2 -0.06 0.05 0.24 -0.04 3.68 3.86 1nu1A1 PRO 249 HD3 -0.05 0.19 0.29 -0.04 3.65 4.05 1nu1A1 LEU 250 H -0.02 0.19 -0.07 -0.55 8.37 7.93 1nu1A1 LEU 250 HA 0.06 0.18 0.62 -0.75 4.35 4.45 1nu1A1 LEU 250 HB2 0.07 -0.03 -0.03 -0.04 1.64 1.61 1nu1A1 LEU 250 HB3 0.08 -0.03 -0.04 -0.04 1.64 1.61 1nu1A1 LEU 250 HG 0.03 0.01 -0.30 -0.04 1.64 1.34 1nu1A1 LEU 250 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 1nu1A1 LEU 250 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 1nu1A1 ALA 251 H 0.11 0.64 0.24 -0.55 8.40 8.85 1nu1A1 ALA 251 HA 0.08 0.19 1.05 -0.75 4.34 4.90 1nu1A1 ALA 251 HB3 0.12 0.00 -0.11 -0.04 1.41 1.39 1nu1A1 HIS 252 H 0.20 0.44 0.30 -0.55 8.41 8.81 1nu1A1 HIS 252 HA 0.06 0.33 1.11 -0.75 4.63 5.38 1nu1A1 HIS 252 HB2 0.11 -0.06 0.15 -0.04 3.26 3.43 1nu1A1 HIS 252 HB3 0.19 0.06 -0.05 -0.04 3.20 3.36 1nu1A1 HIS 252 HD2 0.00 -0.07 -0.48 -0.04 6.97 6.38 1nu1A1 HIS 252 HE1 0.12 -0.06 -0.08 -0.04 7.75 7.68 1nu1A1 VAL 253 H -0.31 0.49 0.31 -0.55 8.24 8.18 1nu1A1 VAL 253 HA -0.04 0.23 1.02 -0.75 4.13 4.58 1nu1A1 VAL 253 HB -1.55 -0.06 0.05 -0.04 2.12 0.52 1nu1A1 VAL 253 HG13 -0.14 -0.00 -0.09 -0.04 0.97 0.70 1nu1A1 VAL 253 HG23 -0.01 -0.01 -0.24 -0.04 0.95 0.65 1nu1A1 ALA 254 H -0.03 0.54 0.25 -0.55 8.40 8.62 1nu1A1 ALA 254 HA 0.04 0.10 0.86 -0.75 4.34 4.58 1nu1A1 ALA 254 HB3 -0.24 0.02 0.03 -0.04 1.41 1.19 1nu1A1 ILE 255 H 0.13 0.16 0.15 -0.55 8.25 8.14 1nu1A1 ILE 255 HA 0.11 0.29 0.99 -0.75 4.18 4.82 1nu1A1 ILE 255 HB 0.15 -0.11 0.02 -0.04 1.89 1.91 1nu1A1 ILE 255 HG12 0.21 0.06 -0.03 -0.04 1.49 1.69 1nu1A1 ILE 255 HG13 0.14 -0.03 -0.08 -0.04 1.21 1.21 1nu1A1 ILE 255 HG23 0.45 0.00 -0.04 -0.04 0.93 1.30 1nu1A1 ILE 255 HD13 0.34 0.01 -0.08 -0.04 0.88 1.11 1nu1A1 ALA 256 H 0.13 0.42 0.34 -0.55 8.40 8.74 1nu1A1 ALA 256 HA 0.03 0.22 0.61 -0.75 4.34 4.44 1nu1A1 ALA 256 HB3 0.14 -0.03 -0.13 -0.04 1.41 1.35 1nu1A1 VAL 257 H -0.16 0.66 0.38 -0.55 8.24 8.57 1nu1A1 VAL 257 HA 0.03 0.14 0.96 -0.75 4.13 4.50 1nu1A1 VAL 257 HB -0.22 0.08 0.13 -0.04 2.12 2.07 1nu1A1 VAL 257 HG13 -0.16 -0.01 -0.10 -0.04 0.97 0.66 1nu1A1 VAL 257 HG23 -0.54 0.11 -0.12 -0.04 0.95 0.36 1nu1A1 GLU 258 H -1.07 0.16 0.18 -0.55 8.60 7.32 1nu1A1 GLU 258 HA -0.58 0.07 0.58 -0.75 4.29 3.61 1nu1A1 GLU 258 HB2 -2.43 -0.07 0.17 -0.04 2.09 -0.27 1nu1A1 GLU 258 HB3 -0.65 0.04 0.17 -0.04 1.99 1.50 1nu1A1 GLU 258 HG2 -0.18 0.20 -0.04 -0.04 2.34 2.27 1nu1A1 GLU 258 HG3 -0.14 -0.12 0.13 -0.04 2.34 2.18 1nu1A1 GLY 259 H -0.17 0.90 0.42 -0.55 8.43 9.03 1nu1A1 GLY 259 HA2 -0.32 0.20 0.81 -0.51 4.01 4.18 1nu1A1 GLY 259 HA3 -0.33 -0.01 0.13 -0.51 4.01 3.30 1nu1A1 PRO 260 HA 0.01 0.12 0.43 -0.51 4.44 4.48 1nu1A1 PRO 260 HB2 -0.04 0.02 -0.09 -0.04 2.28 2.12 1nu1A1 PRO 260 HB3 -0.15 0.03 0.02 -0.04 2.02 1.87 1nu1A1 PRO 260 HG2 -0.34 0.03 -0.16 -0.04 2.03 1.52 1nu1A1 PRO 260 HG3 -0.55 0.01 -0.04 -0.04 2.03 1.40 1nu1A1 PRO 260 HD2 -0.55 0.09 0.03 -0.04 3.68 3.21 1nu1A1 PRO 260 HD3 -1.22 0.18 0.13 -0.04 3.65 2.69 1nu1A1 GLY 261 H 0.11 0.06 -0.12 -0.55 8.43 7.94 1nu1A1 GLY 261 HA2 -0.04 0.20 0.34 -0.51 4.01 4.01 1nu1A1 GLY 261 HA3 0.16 0.19 0.27 -0.51 4.01 4.12 1nu1A1 TRP 262 H -0.01 0.22 -0.02 -0.55 7.97 7.62 1nu1A1 TRP 262 HA 0.13 0.01 0.30 -0.75 4.62 4.30 1nu1A1 TRP 262 HB2 0.12 0.01 0.06 -0.04 3.23 3.38 1nu1A1 TRP 262 HB3 0.05 0.03 -0.12 -0.04 3.23 3.14 1nu1A1 TRP 262 HD1 0.13 0.03 -0.50 -0.04 7.22 6.84 1nu1A1 TRP 262 HE1 0.22 -0.15 -0.09 -0.04 10.20 10.13 1nu1A1 TRP 262 HE3 -0.09 0.02 -0.07 -0.04 7.59 7.40 1nu1A1 TRP 262 HZ2 0.21 -0.09 0.01 -0.04 7.44 7.53 1nu1A1 TRP 262 HZ3 -0.08 -0.01 -0.05 -0.04 7.13 6.94 1nu1A1 TRP 262 HH2 -0.00 -0.05 -0.02 -0.04 7.19 7.07 1nu1A1 ALA 263 H 0.42 0.11 -0.19 -0.55 8.40 8.19 1nu1A1 ALA 263 HA 0.46 0.11 0.29 -0.75 4.34 4.44 1nu1A1 ALA 263 HB3 0.24 0.02 0.08 -0.04 1.41 1.72 1nu1A1 HIS 264 H 0.29 0.41 -0.36 -0.55 8.41 8.21 1nu1A1 HIS 264 HA 0.09 0.03 0.32 -0.75 4.63 4.32 1nu1A1 HIS 264 HB2 0.08 0.04 -0.02 -0.04 3.26 3.32 1nu1A1 HIS 264 HB3 0.05 -0.01 -0.12 -0.04 3.20 3.07 1nu1A1 HIS 264 HD2 0.09 -0.00 0.00 -0.04 6.97 7.02 1nu1A1 HIS 264 HE1 0.09 -0.00 0.02 -0.04 7.75 7.81 1nu1A1 PRO 265 HA 0.11 0.13 0.55 -0.51 4.44 4.72 1nu1A1 PRO 265 HB2 0.09 -0.01 0.04 -0.04 2.28 2.36 1nu1A1 PRO 265 HB3 0.04 0.02 0.13 -0.04 2.02 2.17 1nu1A1 PRO 265 HG2 -0.04 0.02 0.10 -0.04 2.03 2.07 1nu1A1 PRO 265 HG3 -0.02 0.11 0.12 -0.04 2.03 2.20 1nu1A1 PRO 265 HD2 -0.29 0.04 0.21 -0.04 3.68 3.60 1nu1A1 PRO 265 HD3 -0.20 0.18 0.23 -0.04 3.65 3.83 1nu1A1 ASP 266 H 0.56 0.16 -0.20 -0.55 8.40 8.37 1nu1A1 ASP 266 HA 0.11 0.18 1.02 -0.75 4.63 5.18 1nu1A1 ASP 266 HB2 0.11 -0.02 0.18 -0.04 2.71 2.94 1nu1A1 ASP 266 HB3 0.14 0.00 0.02 -0.04 2.70 2.82 1nu1A1 ASN 267 H 0.10 0.36 -0.72 -0.55 8.53 7.72 1nu1A1 ASN 267 HA -0.10 0.13 0.52 -0.75 4.76 4.55 1nu1A1 ASN 267 HB2 0.11 0.17 0.02 -0.04 2.88 3.14 1nu1A1 ASN 267 HB3 0.02 -0.06 -0.11 -0.04 2.79 2.60 1nu1A1 ASN 267 HD21 0.02 0.22 -0.32 -0.04 7.03 6.90 1nu1A1 ASN 267 HD22 0.15 0.24 -0.09 -0.04 7.74 8.00 1nu1A1 VAL 268 H 0.11 0.31 0.04 -0.55 8.24 8.15 1nu1A1 VAL 268 HA 0.06 0.06 0.33 -0.75 4.13 3.83 1nu1A1 VAL 268 HB 0.11 0.05 0.10 -0.04 2.12 2.35 1nu1A1 VAL 268 HG13 0.12 -0.00 -0.14 -0.04 0.97 0.90 1nu1A1 VAL 268 HG23 0.27 0.02 0.06 -0.04 0.95 1.25 1nu1A1 ALA 269 H 0.06 0.16 -0.30 -0.55 8.40 7.77 1nu1A1 ALA 269 HA 0.05 0.03 0.26 -0.75 4.34 3.92 1nu1A1 ALA 269 HB3 0.05 0.04 -0.02 -0.04 1.41 1.44 1nu1A1 LEU 270 H -0.02 0.29 -0.40 -0.55 8.37 7.69 1nu1A1 LEU 270 HA 0.01 0.00 0.33 -0.75 4.35 3.93 1nu1A1 LEU 270 HB2 -0.14 0.07 0.23 -0.04 1.64 1.76 1nu1A1 LEU 270 HB3 -0.13 -0.04 -0.04 -0.04 1.64 1.39 1nu1A1 LEU 270 HG -0.27 0.08 0.04 -0.04 1.64 1.45 1nu1A1 LEU 270 HD13 -0.67 0.00 -0.04 -0.04 0.93 0.17 1nu1A1 LEU 270 HD23 -0.19 -0.02 -0.05 -0.04 0.89 0.60 1nu1A1 GLN 271 H -0.01 0.81 -0.15 -0.55 8.47 8.58 1nu1A1 GLN 271 HA 0.02 -0.01 0.39 -0.75 4.36 4.01 1nu1A1 GLN 271 HB2 0.00 0.15 0.12 -0.04 2.15 2.39 1nu1A1 GLN 271 HB3 -0.00 -0.07 -0.04 -0.04 2.02 1.87 1nu1A1 GLN 271 HG2 -0.03 0.07 -0.06 -0.04 2.40 2.34 1nu1A1 GLN 271 HG3 -0.04 -0.02 -0.06 -0.04 2.39 2.23 1nu1A1 GLN 271 HE21 0.04 -0.03 -0.05 -0.04 6.97 6.89 1nu1A1 GLN 271 HE22 0.02 -0.01 0.03 -0.04 7.69 7.68 1nu1A1 VAL 272 H 0.03 0.56 -0.11 -0.55 8.24 8.17 1nu1A1 VAL 272 HA 0.03 0.06 0.34 -0.75 4.13 3.81 1nu1A1 VAL 272 HB 0.04 0.15 0.12 -0.04 2.12 2.39 1nu1A1 VAL 272 HG13 0.03 -0.06 -0.21 -0.04 0.97 0.70 1nu1A1 VAL 272 HG23 0.04 0.06 -0.06 -0.04 0.95 0.94 1nu1A1 ALA 273 H 0.05 0.61 -0.17 -0.55 8.40 8.34 1nu1A1 ALA 273 HA 0.05 -0.07 0.25 -0.75 4.34 3.82 1nu1A1 ALA 273 HB3 0.09 0.06 0.06 -0.04 1.41 1.57 1nu1A1 ASN 274 H 0.07 0.47 -0.34 -0.55 8.53 8.18 1nu1A1 ASN 274 HA 0.12 -0.00 0.48 -0.75 4.76 4.60 1nu1A1 ASN 274 HB2 0.06 0.12 0.22 -0.04 2.88 3.24 1nu1A1 ASN 274 HB3 0.09 -0.06 -0.02 -0.04 2.79 2.76 1nu1A1 ASN 274 HD21 0.02 0.21 -0.19 -0.04 7.03 7.02 1nu1A1 ASN 274 HD22 0.04 -0.05 -0.22 -0.04 7.74 7.47 1nu1A1 ALA 275 H 0.06 0.77 0.05 -0.55 8.40 8.72 1nu1A1 ALA 275 HA 0.05 -0.06 0.34 -0.75 4.34 3.93 1nu1A1 ALA 275 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 1nu1A1 ILE 276 H 0.04 0.52 -0.40 -0.55 8.25 7.86 1nu1A1 ILE 276 HA 0.01 -0.07 0.34 -0.75 4.18 3.71 1nu1A1 ILE 276 HB 0.02 0.25 0.09 -0.04 1.89 2.21 1nu1A1 ILE 276 HG12 0.02 -0.06 -0.09 -0.04 1.49 1.32 1nu1A1 ILE 276 HG13 0.03 0.37 -0.02 -0.04 1.21 1.55 1nu1A1 ILE 276 HG23 0.01 -0.05 -0.06 -0.04 0.93 0.78 1nu1A1 ILE 276 HD13 0.02 -0.05 -0.22 -0.04 0.88 0.59 1nu1A1 ILE 277 H 0.04 0.47 -0.12 -0.55 8.25 8.10 1nu1A1 ILE 277 HA -0.01 -0.11 0.51 -0.75 4.18 3.82 1nu1A1 ILE 277 HB 0.05 0.13 0.21 -0.04 1.89 2.23 1nu1A1 ILE 277 HG12 -0.13 -0.12 -0.05 -0.04 1.49 1.14 1nu1A1 ILE 277 HG13 -0.01 0.01 -0.04 -0.04 1.21 1.13 1nu1A1 ILE 277 HG23 -0.14 -0.04 -0.07 -0.04 0.93 0.64 1nu1A1 ILE 277 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 1nu1A1 GLY 278 H 0.09 0.85 0.09 -0.55 8.43 8.91 1nu1A1 GLY 278 HA2 0.02 -0.02 0.26 -0.51 4.01 3.76 1nu1A1 GLY 278 HA3 -0.04 0.02 0.41 -0.51 4.01 3.89 1nu1A1 HIS 279 H -0.51 0.16 0.21 -0.55 8.41 7.73 1nu1A1 HIS 279 HA -0.24 0.08 0.53 -0.75 4.63 4.25 1nu1A1 HIS 279 HB2 -0.11 0.06 0.30 -0.04 3.26 3.48 1nu1A1 HIS 279 HB3 0.05 0.01 0.13 -0.04 3.20 3.35 1nu1A1 HIS 279 HD2 0.08 0.03 -0.14 -0.04 6.97 6.90 1nu1A1 HIS 279 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 1nu1A1 TYR 280 H -0.41 0.66 0.33 -0.55 8.29 8.31 1nu1A1 TYR 280 HA -0.58 0.12 0.49 -0.75 4.56 3.83 1nu1A1 TYR 280 HB2 -0.69 0.17 -0.14 -0.04 3.06 2.36 1nu1A1 TYR 280 HB3 -1.04 -0.21 -0.15 -0.04 2.98 1.54 1nu1A1 TYR 280 HD2 -0.12 -0.06 -0.15 -0.04 7.15 6.78 1nu1A1 TYR 280 HE2 -0.04 0.07 -0.16 -0.04 6.85 6.68 1nu1A1 ASP 281 H -2.31 0.50 0.27 -0.55 8.40 6.31 1nu1A1 ASP 281 HA -0.55 0.22 0.83 -0.75 4.63 4.37 1nu1A1 ASP 281 HB2 -0.53 0.20 -0.17 -0.04 2.71 2.17 1nu1A1 ASP 281 HB3 -1.39 -0.04 -0.10 -0.04 2.70 1.14 1nu1A1 CYS 282 H -0.30 0.32 0.27 -0.55 8.50 8.25 1nu1A1 CYS 282 HA -0.33 0.15 0.33 -0.75 4.58 3.97 1nu1A1 CYS 282 HB2 -0.03 0.02 0.20 -0.04 2.97 3.12 1nu1A1 CYS 282 HB3 -0.05 0.05 0.18 -0.04 2.97 3.11 1nu1A1 THR 283 H -0.18 0.01 -0.38 -0.55 8.28 7.17 1nu1A1 THR 283 HA -0.01 0.20 0.70 -0.75 4.39 4.53 1nu1A1 THR 283 HB 0.01 0.02 0.12 -0.04 4.32 4.43 1nu1A1 THR 283 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.10 1nu1A1 TYR 284 H -0.10 0.29 -0.33 -0.55 8.29 7.61 1nu1A1 TYR 284 HA -0.06 0.01 0.50 -0.75 4.56 4.25 1nu1A1 TYR 284 HB2 -0.19 0.08 0.12 -0.04 3.06 3.03 1nu1A1 TYR 284 HB3 -0.00 0.16 0.02 -0.04 2.98 3.11 1nu1A1 TYR 284 HD2 -0.04 -0.01 -0.12 -0.04 7.15 6.93 1nu1A1 TYR 284 HE2 0.05 0.02 -0.16 -0.04 6.85 6.72 1nu1A1 GLY 285 H 0.00 0.12 0.19 -0.55 8.43 8.20 1nu1A1 GLY 285 HA2 0.05 0.11 0.77 -0.51 4.01 4.43 1nu1A1 GLY 285 HA3 0.02 -0.02 0.31 -0.51 4.01 3.82 1nu1A1 GLY 286 H 0.05 0.09 0.01 -0.55 8.43 8.03 1nu1A1 GLY 286 HA2 0.06 -0.11 0.33 -0.51 4.01 3.78 1nu1A1 GLY 286 HA3 0.07 0.16 0.52 -0.51 4.01 4.25 1nu1A1 GLY 287 H -0.04 0.01 -0.02 -0.55 8.43 7.83 1nu1A1 GLY 287 HA2 0.09 0.33 0.87 -0.51 4.01 4.78 1nu1A1 GLY 287 HA3 0.00 0.06 0.33 -0.51 4.01 3.89 1nu1A1 ALA 288 H -0.16 0.15 0.10 -0.55 8.40 7.94 1nu1A1 ALA 288 HA -0.12 0.11 0.24 -0.75 4.34 3.82 1nu1A1 ALA 288 HB3 -0.35 0.01 0.10 -0.04 1.41 1.12 1nu1A1 HIS 289 H -0.28 -0.16 -0.56 -0.55 8.41 6.87 1nu1A1 HIS 289 HA 0.00 0.28 0.53 -0.75 4.63 4.69 1nu1A1 HIS 289 HB2 0.01 -0.04 -0.03 -0.04 3.26 3.16 1nu1A1 HIS 289 HB3 0.00 0.03 0.07 -0.04 3.20 3.26 1nu1A1 HIS 289 HD2 -0.00 0.12 -0.23 -0.04 6.97 6.81 1nu1A1 HIS 289 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 1nu1A1 LEU 290 H 0.04 0.74 -0.31 -0.55 8.37 8.29 1nu1A1 LEU 290 HA 0.06 -0.04 0.37 -0.75 4.35 3.98 1nu1A1 LEU 290 HB2 0.04 0.05 -0.15 -0.04 1.64 1.54 1nu1A1 LEU 290 HB3 0.06 -0.13 -0.04 -0.04 1.64 1.50 1nu1A1 LEU 290 HG 0.10 0.09 -0.19 -0.04 1.64 1.61 1nu1A1 LEU 290 HD13 0.25 0.00 -0.04 -0.04 0.93 1.09 1nu1A1 LEU 290 HD23 0.09 -0.01 0.02 -0.04 0.89 0.95 1nu1A1 SER 291 H 0.03 0.05 0.15 -0.55 8.46 8.15 1nu1A1 SER 291 HA 0.02 0.12 0.52 -0.75 4.49 4.40 1nu1A1 SER 291 HB2 0.01 -0.03 0.17 -0.04 3.95 4.06 1nu1A1 SER 291 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 1nu1A1 SER 292 H 0.02 0.04 -0.01 -0.55 8.46 7.96 1nu1A1 SER 292 HA 0.00 0.14 0.31 -0.75 4.49 4.19 1nu1A1 SER 292 HB2 0.03 0.30 0.09 -0.04 3.95 4.33 1nu1A1 SER 292 HB3 0.06 -0.11 0.14 -0.04 3.93 3.98 1nu1A1 PRO 293 HA -0.04 0.11 0.28 -0.51 4.44 4.28 1nu1A1 PRO 293 HB2 -0.08 -0.00 0.02 -0.04 2.28 2.17 1nu1A1 PRO 293 HB3 -0.05 0.02 0.07 -0.04 2.02 2.03 1nu1A1 PRO 293 HG2 -0.04 0.02 0.07 -0.04 2.03 2.05 1nu1A1 PRO 293 HG3 -0.02 0.08 0.12 -0.04 2.03 2.16 1nu1A1 PRO 293 HD2 -0.03 0.12 0.16 -0.04 3.68 3.89 1nu1A1 PRO 293 HD3 -0.01 0.19 0.18 -0.04 3.65 3.97 1nu1A1 LEU 294 H -0.09 0.19 -0.21 -0.55 8.37 7.71 1nu1A1 LEU 294 HA -0.21 0.04 0.38 -0.75 4.35 3.81 1nu1A1 LEU 294 HB2 -0.32 0.03 0.01 -0.04 1.64 1.32 1nu1A1 LEU 294 HB3 -0.16 0.09 0.07 -0.04 1.64 1.60 1nu1A1 LEU 294 HG -1.17 0.01 -0.25 -0.04 1.64 0.19 1nu1A1 LEU 294 HD13 -0.50 -0.03 -0.12 -0.04 0.93 0.25 1nu1A1 LEU 294 HD23 -0.91 0.02 -0.10 -0.04 0.89 -0.14 1nu1A1 ALA 295 H 0.11 0.21 -0.16 -0.55 8.40 8.01 1nu1A1 ALA 295 HA 0.14 -0.06 0.13 -0.75 4.34 3.80 1nu1A1 ALA 295 HB3 0.13 0.07 0.06 -0.04 1.41 1.63 1nu1A1 SER 296 H -0.03 0.72 -0.39 -0.55 8.46 8.22 1nu1A1 SER 296 HA -0.07 0.06 0.25 -0.75 4.49 3.98 1nu1A1 SER 296 HB2 -0.02 0.23 -0.17 -0.04 3.95 3.95 1nu1A1 SER 296 HB3 -0.04 -0.03 0.01 -0.04 3.93 3.83 1nu1A1 ILE 297 H -0.09 0.68 -0.04 -0.55 8.25 8.26 1nu1A1 ILE 297 HA -0.08 -0.05 0.21 -0.75 4.18 3.51 1nu1A1 ILE 297 HB -0.11 0.15 0.22 -0.04 1.89 2.11 1nu1A1 ILE 297 HG12 -0.05 -0.08 0.03 -0.04 1.49 1.36 1nu1A1 ILE 297 HG13 -0.06 0.05 0.10 -0.04 1.21 1.27 1nu1A1 ILE 297 HG23 -0.07 -0.04 -0.14 -0.04 0.93 0.64 1nu1A1 ILE 297 HD13 -0.06 -0.02 -0.04 -0.04 0.88 0.72 1nu1A1 ALA 298 H -0.16 0.97 -0.28 -0.55 8.40 8.38 1nu1A1 ALA 298 HA -0.15 -0.13 0.18 -0.75 4.34 3.49 1nu1A1 ALA 298 HB3 -0.23 0.02 -0.13 -0.04 1.41 1.03 1nu1A1 ALA 299 H -0.38 0.68 -0.14 -0.55 8.40 8.01 1nu1A1 ALA 299 HA -0.16 -0.03 0.26 -0.75 4.34 3.66 1nu1A1 ALA 299 HB3 -0.18 0.00 0.10 -0.04 1.41 1.29 1nu1A1 THR 300 H -0.11 0.58 -0.29 -0.55 8.28 7.91 1nu1A1 THR 300 HA -0.06 0.01 0.52 -0.75 4.39 4.11 1nu1A1 THR 300 HB -0.06 0.02 -0.09 -0.04 4.32 4.15 1nu1A1 THR 300 HG23 -0.06 -0.04 0.03 -0.04 1.22 1.11 1nu1A1 ASN 301 H -0.07 0.65 0.07 -0.55 8.53 8.64 1nu1A1 ASN 301 HA -0.04 0.15 0.87 -0.75 4.76 4.99 1nu1A1 ASN 301 HB2 -0.07 0.07 0.03 -0.04 2.88 2.87 1nu1A1 ASN 301 HB3 -0.05 -0.06 0.11 -0.04 2.79 2.75 1nu1A1 ASN 301 HD21 -0.04 -0.04 -0.02 -0.04 7.03 6.89 1nu1A1 ASN 301 HD22 -0.06 0.11 0.03 -0.04 7.74 7.79 1nu1A1 LYS 302 H -0.06 0.29 -0.34 -0.55 8.42 7.75 1nu1A1 LYS 302 HA -0.02 0.08 0.32 -0.75 4.32 3.94 1nu1A1 LYS 302 HB2 -0.02 0.10 -0.16 -0.04 1.87 1.75 1nu1A1 LYS 302 HB3 -0.01 -0.10 0.18 -0.04 1.79 1.83 1nu1A1 LYS 302 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 1nu1A1 LYS 302 HG3 -0.01 0.15 -0.09 -0.04 1.46 1.47 1nu1A1 LYS 302 HD2 -0.01 0.04 -0.14 -0.04 1.69 1.54 1nu1A1 LYS 302 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.53 1nu1A1 LYS 302 HE2 0.01 -0.03 0.02 -0.04 2.99 2.94 1nu1A1 LYS 302 HE3 -0.00 0.07 0.02 -0.04 2.99 3.03 1nu1A1 LEU 303 H -0.08 0.36 -0.04 -0.55 8.37 8.06 1nu1A1 LEU 303 HA -0.08 0.11 0.41 -0.75 4.35 4.04 1nu1A1 LEU 303 HB2 -0.14 -0.03 -0.09 -0.04 1.64 1.33 1nu1A1 LEU 303 HB3 -0.16 -0.07 0.05 -0.04 1.64 1.42 1nu1A1 LEU 303 HG -0.09 0.08 -0.19 -0.04 1.64 1.40 1nu1A1 LEU 303 HD13 -0.10 -0.03 -0.21 -0.04 0.93 0.55 1nu1A1 LEU 303 HD23 -0.07 0.01 -0.15 -0.04 0.89 0.63 1nu1A1 CYS 304 H -0.01 0.31 -0.45 -0.55 8.50 7.80 1nu1A1 CYS 304 HA 0.01 0.01 0.31 -0.75 4.58 4.16 1nu1A1 CYS 304 HB2 0.06 0.14 0.28 -0.04 2.97 3.41 1nu1A1 CYS 304 HB3 -0.11 0.26 0.09 -0.04 2.97 3.17 1nu1A1 GLN 305 H 0.06 0.59 0.34 -0.55 8.47 8.90 1nu1A1 GLN 305 HA 0.04 0.15 0.73 -0.75 4.36 4.53 1nu1A1 GLN 305 HB2 0.03 -0.05 -0.00 -0.04 2.15 2.08 1nu1A1 GLN 305 HB3 0.00 0.04 -0.02 -0.04 2.02 1.99 1nu1A1 GLN 305 HG2 0.01 0.00 0.00 -0.04 2.40 2.37 1nu1A1 GLN 305 HG3 -0.02 -0.06 0.12 -0.04 2.39 2.39 1nu1A1 GLN 305 HE21 0.01 0.05 0.05 -0.04 6.97 7.03 1nu1A1 GLN 305 HE22 -0.01 -0.06 0.08 -0.04 7.69 7.66 1nu1A1 SER 306 H 0.07 0.10 0.10 -0.55 8.46 8.19 1nu1A1 SER 306 HA -0.09 0.00 0.12 -0.75 4.49 3.77 1nu1A1 SER 306 HB2 -0.18 0.23 0.30 -0.04 3.95 4.26 1nu1A1 SER 306 HB3 -0.14 0.14 0.11 -0.04 3.93 4.00 1nu1A1 PHE 307 H -0.27 0.24 0.17 -0.55 8.34 7.93 1nu1A1 PHE 307 HA 0.01 0.27 1.02 -0.75 4.62 5.16 1nu1A1 PHE 307 HB2 0.12 0.04 0.12 -0.04 3.15 3.39 1nu1A1 PHE 307 HB3 0.05 -0.09 -0.10 -0.04 3.06 2.88 1nu1A1 PHE 307 HD2 0.03 -0.04 -0.21 -0.04 7.28 7.03 1nu1A1 PHE 307 HE2 -0.06 0.13 -0.46 -0.04 7.38 6.94 1nu1A1 PHE 307 HZ -0.03 0.06 -0.21 -0.04 7.32 7.10 1nu1A1 GLN 308 H 0.52 0.28 0.25 -0.55 8.47 8.98 1nu1A1 GLN 308 HA 0.31 0.00 0.59 -0.75 4.36 4.50 1nu1A1 GLN 308 HB2 0.23 0.12 0.05 -0.04 2.15 2.51 1nu1A1 GLN 308 HB3 0.11 0.08 0.29 -0.04 2.02 2.46 1nu1A1 GLN 308 HG2 0.17 -0.02 -0.26 -0.04 2.40 2.25 1nu1A1 GLN 308 HG3 0.36 0.04 0.07 -0.04 2.39 2.82 1nu1A1 GLN 308 HE21 0.13 -0.07 -0.12 -0.04 6.97 6.87 1nu1A1 GLN 308 HE22 0.26 0.23 -0.16 -0.04 7.69 7.98 1nu1A1 THR 309 H 0.37 0.40 0.25 -0.55 8.28 8.74 1nu1A1 THR 309 HA 0.29 0.07 0.86 -0.75 4.39 4.86 1nu1A1 THR 309 HB 0.17 0.05 0.22 -0.04 4.32 4.72 1nu1A1 THR 309 HG23 0.20 0.02 0.03 -0.04 1.22 1.43 1nu1A1 PHE 310 H -0.06 0.71 0.44 -0.55 8.34 8.88 1nu1A1 PHE 310 HA 0.11 0.05 0.44 -0.75 4.62 4.46 1nu1A1 PHE 310 HB2 0.12 -0.11 -0.01 -0.04 3.15 3.10 1nu1A1 PHE 310 HB3 0.19 0.17 -0.28 -0.04 3.06 3.10 1nu1A1 PHE 310 HD2 0.22 0.01 -0.41 -0.04 7.28 7.07 1nu1A1 PHE 310 HE2 0.12 0.10 -0.41 -0.04 7.38 7.15 1nu1A1 PHE 310 HZ -0.01 0.07 -0.30 -0.04 7.32 7.03 1nu1A1 ASN 311 H 0.24 0.17 -0.01 -0.55 8.53 8.38 1nu1A1 ASN 311 HA 0.00 0.20 0.85 -0.75 4.76 5.06 1nu1A1 ASN 311 HB2 -0.04 0.01 -0.23 -0.04 2.88 2.58 1nu1A1 ASN 311 HB3 -0.04 -0.05 0.07 -0.04 2.79 2.72 1nu1A1 ASN 311 HD21 -0.20 0.09 -0.19 -0.04 7.03 6.69 1nu1A1 ASN 311 HD22 -0.13 -0.08 -0.12 -0.04 7.74 7.37 1nu1A1 ILE 312 H 0.26 0.54 0.17 -0.55 8.25 8.67 1nu1A1 ILE 312 HA -0.16 0.07 0.71 -0.75 4.18 4.04 1nu1A1 ILE 312 HB 0.12 -0.12 0.17 -0.04 1.89 2.02 1nu1A1 ILE 312 HG12 0.04 0.02 -0.09 -0.04 1.49 1.41 1nu1A1 ILE 312 HG13 0.37 -0.05 -0.11 -0.04 1.21 1.38 1nu1A1 ILE 312 HG23 -0.24 0.00 -0.12 -0.04 0.93 0.53 1nu1A1 ILE 312 HD13 0.09 0.00 -0.09 -0.04 0.88 0.85 1nu1A1 CYS 313 H -0.67 0.13 0.20 -0.55 8.50 7.62 1nu1A1 CYS 313 HA -0.51 0.28 0.95 -0.75 4.58 4.55 1nu1A1 CYS 313 HB2 -2.03 -0.06 0.09 -0.04 2.97 0.93 1nu1A1 CYS 313 HB3 -1.34 -0.10 -0.05 -0.04 2.97 1.45 1nu1A1 TYR 314 H -0.20 0.83 0.42 -0.55 8.29 8.78 1nu1A1 TYR 314 HA 0.35 0.14 0.77 -0.75 4.56 5.07 1nu1A1 TYR 314 HB2 0.03 0.07 -0.21 -0.04 3.06 2.91 1nu1A1 TYR 314 HB3 0.07 -0.09 0.04 -0.04 2.98 2.97 1nu1A1 TYR 314 HD2 0.24 -0.02 -0.10 -0.04 7.15 7.22 1nu1A1 TYR 314 HE2 0.38 -0.09 -0.08 -0.04 6.85 7.02 1nu1A1 ALA 315 H 0.48 0.15 0.11 -0.55 8.40 8.60 1nu1A1 ALA 315 HA 0.43 0.09 0.43 -0.75 4.34 4.54 1nu1A1 ALA 315 HB3 0.13 0.01 0.10 -0.04 1.41 1.61 1nu1A1 ASP 316 H 0.12 0.07 -0.05 -0.55 8.40 8.00 1nu1A1 ASP 316 HA 0.15 0.24 1.14 -0.75 4.63 5.41 1nu1A1 ASP 316 HB2 0.08 -0.04 0.10 -0.04 2.71 2.80 1nu1A1 ASP 316 HB3 0.09 0.02 0.27 -0.04 2.70 3.04 1nu1A1 THR 317 H 0.14 0.44 -0.15 -0.55 8.28 8.17 1nu1A1 THR 317 HA 0.07 0.30 0.68 -0.75 4.39 4.68 1nu1A1 THR 317 HB 0.12 0.14 -0.16 -0.04 4.32 4.38 1nu1A1 THR 317 HG23 0.07 -0.06 -0.24 -0.04 1.22 0.95 1nu1A1 GLY 318 H 0.18 0.28 0.23 -0.55 8.43 8.57 1nu1A1 GLY 318 HA2 0.36 -0.12 0.29 -0.51 4.01 4.03 1nu1A1 GLY 318 HA3 -0.03 0.30 0.50 -0.51 4.01 4.27 1nu1A1 LEU 319 H 0.16 0.16 0.19 -0.55 8.37 8.33 1nu1A1 LEU 319 HA 0.05 0.24 0.93 -0.75 4.35 4.82 1nu1A1 LEU 319 HB2 0.27 -0.08 0.01 -0.04 1.64 1.80 1nu1A1 LEU 319 HB3 0.20 0.04 -0.07 -0.04 1.64 1.77 1nu1A1 LEU 319 HG 0.16 -0.08 -0.17 -0.04 1.64 1.51 1nu1A1 LEU 319 HD13 -0.35 0.00 -0.17 -0.04 0.93 0.37 1nu1A1 LEU 319 HD23 -0.09 0.03 -0.19 -0.04 0.89 0.61 1nu1A1 LEU 320 H -0.09 0.42 0.19 -0.55 8.37 8.35 1nu1A1 LEU 320 HA -0.25 0.10 0.95 -0.75 4.35 4.39 1nu1A1 LEU 320 HB2 -0.31 -0.02 -0.11 -0.04 1.64 1.17 1nu1A1 LEU 320 HB3 -0.38 0.24 0.03 -0.04 1.64 1.49 1nu1A1 LEU 320 HG -0.29 -0.02 -0.33 -0.04 1.64 0.96 1nu1A1 LEU 320 HD13 -0.15 0.01 -0.02 -0.04 0.93 0.73 1nu1A1 LEU 320 HD23 -1.11 0.01 -0.11 -0.04 0.89 -0.36 1nu1A1 GLY 321 H -0.97 0.46 0.22 -0.55 8.43 7.59 1nu1A1 GLY 321 HA2 0.17 0.02 0.40 -0.51 4.01 4.09 1nu1A1 GLY 321 HA3 -0.07 0.32 0.70 -0.51 4.01 4.44 1nu1A1 ALA 322 H 0.27 0.44 0.33 -0.55 8.40 8.89 1nu1A1 ALA 322 HA 0.37 0.21 0.97 -0.75 4.34 5.14 1nu1A1 ALA 322 HB3 0.16 -0.03 -0.08 -0.04 1.41 1.43 1nu1A1 HIS 323 H 0.44 0.43 0.29 -0.55 8.41 9.03 1nu1A1 HIS 323 HA 0.05 0.09 0.84 -0.75 4.63 4.86 1nu1A1 HIS 323 HB2 0.17 0.01 0.09 -0.04 3.26 3.49 1nu1A1 HIS 323 HB3 0.49 0.04 -0.02 -0.04 3.20 3.66 1nu1A1 HIS 323 HD2 -0.01 0.29 0.08 -0.04 6.97 7.29 1nu1A1 HIS 323 HE1 0.05 -0.09 -0.13 -0.04 7.75 7.53 1nu1A1 PHE 324 H -0.54 0.47 0.33 -0.55 8.34 8.05 1nu1A1 PHE 324 HA -0.26 0.26 1.05 -0.75 4.62 4.92 1nu1A1 PHE 324 HB2 0.00 -0.06 0.18 -0.04 3.15 3.23 1nu1A1 PHE 324 HB3 0.02 -0.04 -0.08 -0.04 3.06 2.92 1nu1A1 PHE 324 HD2 -0.06 -0.00 -0.28 -0.04 7.28 6.89 1nu1A1 PHE 324 HE2 -0.03 -0.01 -0.17 -0.04 7.38 7.12 1nu1A1 PHE 324 HZ -0.00 0.04 -0.08 -0.04 7.32 7.24 1nu1A1 VAL 325 H 0.22 0.23 0.31 -0.55 8.24 8.45 1nu1A1 VAL 325 HA -0.03 0.47 1.00 -0.75 4.13 4.82 1nu1A1 VAL 325 HB -0.10 0.02 0.04 -0.04 2.12 2.04 1nu1A1 VAL 325 HG13 0.01 -0.05 -0.21 -0.04 0.97 0.69 1nu1A1 VAL 325 HG23 -0.75 -0.00 -0.25 -0.04 0.95 -0.09 1nu1A1 CYS 326 H 0.11 0.41 0.31 -0.55 8.50 8.78 1nu1A1 CYS 326 HA 0.06 0.02 0.58 -0.75 4.58 4.48 1nu1A1 CYS 326 HB2 0.02 -0.05 -0.00 -0.04 2.97 2.89 1nu1A1 CYS 326 HB3 0.05 0.14 -0.25 -0.04 2.97 2.88 1nu1A1 ASP 327 H 0.04 0.19 0.12 -0.55 8.40 8.19 1nu1A1 ASP 327 HA 0.09 0.17 0.43 -0.75 4.63 4.56 1nu1A1 ASP 327 HB2 0.04 0.11 0.15 -0.04 2.71 2.96 1nu1A1 ASP 327 HB3 0.00 0.03 0.07 -0.04 2.70 2.77 1nu1A1 HIS 328 H 0.27 0.24 0.24 -0.55 8.41 8.61 1nu1A1 HIS 328 HA 0.05 0.13 0.50 -0.75 4.63 4.56 1nu1A1 HIS 328 HB2 0.03 0.06 0.20 -0.04 3.26 3.51 1nu1A1 HIS 328 HB3 0.02 0.08 0.20 -0.04 3.20 3.46 1nu1A1 HIS 328 HD2 0.01 -0.00 0.12 -0.04 6.97 7.06 1nu1A1 HIS 328 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 1nu1A1 MET 329 H -0.30 0.09 -0.26 -0.55 8.47 7.44 1nu1A1 MET 329 HA -0.19 0.22 0.91 -0.75 4.52 4.71 1nu1A1 MET 329 HB2 -0.24 0.03 0.08 -0.04 2.15 1.98 1nu1A1 MET 329 HB3 -0.17 0.03 0.19 -0.04 2.03 2.04 1nu1A1 MET 329 HG2 -1.34 -0.08 -0.08 -0.04 2.63 1.08 1nu1A1 MET 329 HG3 -0.31 0.05 0.01 -0.04 2.56 2.26 1nu1A1 MET 329 HE3 -0.08 0.00 0.02 -0.04 2.10 1.99 1nu1A1 SER 330 H -0.03 0.50 -0.40 -0.55 8.46 7.98 1nu1A1 SER 330 HA -0.07 0.21 1.03 -0.75 4.49 4.91 1nu1A1 SER 330 HB2 -0.03 0.00 -0.04 -0.04 3.95 3.84 1nu1A1 SER 330 HB3 -0.08 0.08 0.14 -0.04 3.93 4.02 1nu1A1 ILE 331 H 0.02 0.20 -0.15 -0.55 8.25 7.77 1nu1A1 ILE 331 HA 0.07 0.14 0.08 -0.75 4.18 3.71 1nu1A1 ILE 331 HB 0.10 0.02 -0.26 -0.04 1.89 1.72 1nu1A1 ILE 331 HG12 0.16 0.07 -0.17 -0.04 1.49 1.50 1nu1A1 ILE 331 HG13 0.08 0.07 -0.02 -0.04 1.21 1.30 1nu1A1 ILE 331 HG23 0.33 0.01 -0.11 -0.04 0.93 1.11 1nu1A1 ILE 331 HD13 0.14 -0.02 -0.15 -0.04 0.88 0.81 1nu1A1 ASP 332 H -0.00 0.08 -0.29 -0.55 8.40 7.64 1nu1A1 ASP 332 HA 0.03 0.14 0.35 -0.75 4.63 4.39 1nu1A1 ASP 332 HB2 -0.01 0.06 0.05 -0.04 2.71 2.77 1nu1A1 ASP 332 HB3 -0.04 -0.09 0.07 -0.04 2.70 2.60 1nu1A1 ASP 333 H -0.05 0.14 -0.13 -0.55 8.40 7.82 1nu1A1 ASP 333 HA 0.01 0.03 0.28 -0.75 4.63 4.19 1nu1A1 ASP 333 HB2 -0.08 0.07 0.10 -0.04 2.71 2.76 1nu1A1 ASP 333 HB3 -0.06 0.03 -0.01 -0.04 2.70 2.63 1nu1A1 MET 334 H -0.16 0.52 -0.30 -0.55 8.47 7.97 1nu1A1 MET 334 HA -0.33 -0.04 0.22 -0.75 4.52 3.62 1nu1A1 MET 334 HB2 -0.41 0.30 0.14 -0.04 2.15 2.14 1nu1A1 MET 334 HB3 -0.79 0.02 0.01 -0.04 2.03 1.23 1nu1A1 MET 334 HG2 -1.35 -0.06 -0.06 -0.04 2.63 1.12 1nu1A1 MET 334 HG3 -1.45 -0.07 -0.15 -0.04 2.56 0.85 1nu1A1 MET 334 HE3 -0.41 -0.03 -0.13 -0.04 2.10 1.49 1nu1A1 MET 335 H -0.12 0.49 -0.34 -0.55 8.47 7.95 1nu1A1 MET 335 HA -0.07 -0.03 0.39 -0.75 4.52 4.05 1nu1A1 MET 335 HB2 0.13 0.05 0.14 -0.04 2.15 2.43 1nu1A1 MET 335 HB3 0.04 0.09 0.18 -0.04 2.03 2.30 1nu1A1 MET 335 HG2 0.05 -0.03 -0.05 -0.04 2.63 2.56 1nu1A1 MET 335 HG3 -0.00 -0.02 -0.13 -0.04 2.56 2.37 1nu1A1 MET 335 HE3 0.09 0.01 -0.05 -0.04 2.10 2.11 1nu1A1 PHE 336 H 0.07 0.74 -0.00 -0.55 8.34 8.59 1nu1A1 PHE 336 HA -0.08 0.01 0.29 -0.75 4.62 4.09 1nu1A1 PHE 336 HB2 -0.07 -0.05 -0.00 -0.04 3.15 2.99 1nu1A1 PHE 336 HB3 -0.11 0.11 0.17 -0.04 3.06 3.20 1nu1A1 PHE 336 HD2 -0.06 0.01 -0.05 -0.04 7.28 7.14 1nu1A1 PHE 336 HE2 -0.03 -0.00 -0.05 -0.04 7.38 7.26 1nu1A1 PHE 336 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.20 1nu1A1 VAL 337 H -0.08 0.63 -0.13 -0.55 8.24 8.11 1nu1A1 VAL 337 HA -0.45 0.01 0.37 -0.75 4.13 3.31 1nu1A1 VAL 337 HB -0.25 0.10 0.08 -0.04 2.12 2.00 1nu1A1 VAL 337 HG13 -0.23 -0.01 -0.14 -0.04 0.97 0.55 1nu1A1 VAL 337 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 1nu1A1 LEU 338 H -0.40 0.55 -0.10 -0.55 8.37 7.88 1nu1A1 LEU 338 HA -0.63 -0.05 0.28 -0.75 4.35 3.20 1nu1A1 LEU 338 HB2 -0.54 -0.05 0.07 -0.04 1.64 1.07 1nu1A1 LEU 338 HB3 -0.44 0.16 0.18 -0.04 1.64 1.51 1nu1A1 LEU 338 HG -1.50 0.06 -0.40 -0.04 1.64 -0.24 1nu1A1 LEU 338 HD13 -0.81 -0.03 -0.06 -0.04 0.93 -0.00 1nu1A1 LEU 338 HD23 -0.22 -0.01 -0.08 -0.04 0.89 0.53 1nu1A1 GLN 339 H -0.41 0.60 -0.29 -0.55 8.47 7.82 1nu1A1 GLN 339 HA -0.38 0.02 0.37 -0.75 4.36 3.61 1nu1A1 GLN 339 HB2 -0.19 0.09 0.17 -0.04 2.15 2.17 1nu1A1 GLN 339 HB3 -0.08 0.13 0.03 -0.04 2.02 2.06 1nu1A1 GLN 339 HG2 -0.16 -0.11 -0.02 -0.04 2.40 2.07 1nu1A1 GLN 339 HG3 -0.09 0.07 -0.01 -0.04 2.39 2.31 1nu1A1 GLN 339 HE21 0.10 0.23 -0.05 -0.04 6.97 7.21 1nu1A1 GLN 339 HE22 0.40 -0.09 -0.06 -0.04 7.69 7.90 1nu1A1 GLY 340 H -0.39 0.63 0.04 -0.55 8.43 8.17 1nu1A1 GLY 340 HA2 0.06 -0.01 0.37 -0.51 4.01 3.92 1nu1A1 GLY 340 HA3 -0.18 0.02 0.31 -0.51 4.01 3.65 1nu1A1 GLN 341 H -0.34 0.59 -0.38 -0.55 8.47 7.79 1nu1A1 GLN 341 HA -0.10 -0.02 0.59 -0.75 4.36 4.08 1nu1A1 GLN 341 HB2 -0.42 0.17 0.13 -0.04 2.15 1.99 1nu1A1 GLN 341 HB3 -0.23 -0.04 -0.00 -0.04 2.02 1.70 1nu1A1 GLN 341 HG2 -0.22 0.11 -0.06 -0.04 2.40 2.19 1nu1A1 GLN 341 HG3 -0.23 -0.13 -0.07 -0.04 2.39 1.91 1nu1A1 GLN 341 HE21 -0.05 -0.01 -0.03 -0.04 6.97 6.85 1nu1A1 GLN 341 HE22 -0.09 0.03 -0.10 -0.04 7.69 7.48 1nu1A1 TRP 342 H -0.42 0.56 0.01 -0.55 7.97 7.57 1nu1A1 TRP 342 HA -0.40 -0.02 0.27 -0.75 4.62 3.71 1nu1A1 TRP 342 HB2 -0.39 0.23 0.20 -0.04 3.23 3.23 1nu1A1 TRP 342 HB3 -0.57 -0.00 -0.10 -0.04 3.23 2.51 1nu1A1 TRP 342 HD1 -0.70 -0.05 -0.03 -0.04 7.22 6.40 1nu1A1 TRP 342 HE1 -0.38 -0.04 -0.07 -0.04 10.20 9.67 1nu1A1 TRP 342 HE3 -0.23 0.09 0.02 -0.04 7.59 7.42 1nu1A1 TRP 342 HZ2 -0.09 -0.14 -0.04 -0.04 7.44 7.14 1nu1A1 TRP 342 HZ3 -0.07 0.01 -0.08 -0.04 7.13 6.95 1nu1A1 TRP 342 HH2 -0.01 -0.09 -0.10 -0.04 7.19 6.96 1nu1A1 MET 343 H -0.23 0.51 -0.23 -0.55 8.47 7.98 1nu1A1 MET 343 HA -0.37 0.06 0.33 -0.75 4.52 3.79 1nu1A1 MET 343 HB2 -2.09 0.05 0.03 -0.04 2.15 0.10 1nu1A1 MET 343 HB3 -1.92 -0.11 -0.03 -0.04 2.03 -0.06 1nu1A1 MET 343 HG2 -0.34 0.23 0.01 -0.04 2.63 2.49 1nu1A1 MET 343 HG3 -0.71 -0.01 -0.13 -0.04 2.56 1.67 1nu1A1 MET 343 HE3 -0.01 0.04 -0.25 -0.04 2.10 1.84 1nu1A1 ARG 344 H -0.10 0.59 -0.20 -0.55 8.46 8.20 1nu1A1 ARG 344 HA 0.32 -0.05 0.34 -0.75 4.34 4.19 1nu1A1 ARG 344 HB2 0.21 0.24 0.21 -0.04 1.90 2.52 1nu1A1 ARG 344 HB3 0.04 0.07 0.13 -0.04 1.80 1.99 1nu1A1 ARG 344 HG2 0.09 -0.05 -0.06 -0.04 1.67 1.61 1nu1A1 ARG 344 HG3 0.17 -0.03 0.03 -0.04 1.67 1.80 1nu1A1 ARG 344 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.14 1nu1A1 ARG 344 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 1nu1A1 LEU 345 H -0.04 0.66 -0.24 -0.55 8.37 8.20 1nu1A1 LEU 345 HA -0.01 -0.11 0.33 -0.75 4.35 3.81 1nu1A1 LEU 345 HB2 -0.01 0.26 0.09 -0.04 1.64 1.94 1nu1A1 LEU 345 HB3 0.01 -0.07 -0.03 -0.04 1.64 1.51 1nu1A1 LEU 345 HG -0.02 0.09 -0.05 -0.04 1.64 1.62 1nu1A1 LEU 345 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 1nu1A1 LEU 345 HD23 0.00 -0.05 -0.07 -0.04 0.89 0.73 1nu1A1 CYS 346 H -0.15 0.31 -0.39 -0.55 8.50 7.72 1nu1A1 CYS 346 HA -0.10 0.05 0.54 -0.75 4.58 4.31 1nu1A1 CYS 346 HB2 -0.29 0.03 0.20 -0.04 2.97 2.87 1nu1A1 CYS 346 HB3 -0.41 -0.04 -0.03 -0.04 2.97 2.45 1nu1A1 THR 347 H -0.21 0.61 0.06 -0.55 8.28 8.20 1nu1A1 THR 347 HA -0.49 0.17 0.80 -0.75 4.39 4.11 1nu1A1 THR 347 HB -0.06 -0.07 -0.01 -0.04 4.32 4.14 1nu1A1 THR 347 HG23 -0.88 -0.00 -0.03 -0.04 1.22 0.27 1nu1A1 SER 348 H 0.01 0.83 0.16 -0.55 8.46 8.91 1nu1A1 SER 348 HA 0.02 0.20 0.78 -0.75 4.49 4.74 1nu1A1 SER 348 HB2 0.05 -0.08 0.13 -0.04 3.95 4.01 1nu1A1 SER 348 HB3 0.08 0.06 -0.20 -0.04 3.93 3.82 1nu1A1 ALA 349 H -0.00 0.23 -0.09 -0.55 8.40 7.99 1nu1A1 ALA 349 HA 0.01 -0.02 0.33 -0.75 4.34 3.91 1nu1A1 ALA 349 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1nu1A1 THR 350 H 0.01 0.08 0.22 -0.55 8.28 8.05 1nu1A1 THR 350 HA 0.02 0.21 0.82 -0.75 4.39 4.68 1nu1A1 THR 350 HB 0.01 -0.03 0.18 -0.04 4.32 4.44 1nu1A1 THR 350 HG23 0.01 0.06 0.09 -0.04 1.22 1.34 1nu1A1 GLU 351 H 0.01 0.21 0.19 -0.55 8.60 8.47 1nu1A1 GLU 351 HA 0.01 0.03 0.33 -0.75 4.29 3.90 1nu1A1 GLU 351 HB2 0.01 0.06 0.20 -0.04 2.09 2.31 1nu1A1 GLU 351 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 1nu1A1 GLU 351 HG2 0.01 0.07 0.06 -0.04 2.34 2.44 1nu1A1 GLU 351 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 1nu1A1 SER 352 H 0.01 0.09 -0.12 -0.55 8.46 7.89 1nu1A1 SER 352 HA 0.01 0.13 0.42 -0.75 4.49 4.29 1nu1A1 SER 352 HB2 0.01 0.02 0.10 -0.04 3.95 4.03 1nu1A1 SER 352 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 1nu1A1 GLU 353 H 0.01 0.14 -0.13 -0.55 8.60 8.07 1nu1A1 GLU 353 HA 0.01 0.08 0.41 -0.75 4.29 4.03 1nu1A1 GLU 353 HB2 0.01 0.06 0.05 -0.04 2.09 2.17 1nu1A1 GLU 353 HB3 0.01 0.03 0.09 -0.04 1.99 2.07 1nu1A1 GLU 353 HG2 0.01 0.00 0.10 -0.04 2.34 2.41 1nu1A1 GLU 353 HG3 0.01 0.06 -0.02 -0.04 2.34 2.35 1nu1A1 VAL 354 H 0.01 0.25 -0.38 -0.55 8.24 7.58 1nu1A1 VAL 354 HA 0.02 0.06 0.20 -0.75 4.13 3.66 1nu1A1 VAL 354 HB 0.02 0.09 -0.01 -0.04 2.12 2.18 1nu1A1 VAL 354 HG13 0.03 0.01 -0.28 -0.04 0.97 0.68 1nu1A1 VAL 354 HG23 0.02 0.04 -0.08 -0.04 0.95 0.89 1nu1A1 LEU 355 H 0.01 0.29 -0.37 -0.55 8.37 7.76 1nu1A1 LEU 355 HA 0.01 0.09 0.44 -0.75 4.35 4.14 1nu1A1 LEU 355 HB2 0.01 0.01 0.12 -0.04 1.64 1.75 1nu1A1 LEU 355 HB3 0.01 0.20 0.20 -0.04 1.64 2.00 1nu1A1 LEU 355 HG -0.00 -0.01 -0.13 -0.04 1.64 1.46 1nu1A1 LEU 355 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 1nu1A1 LEU 355 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 1nu1A1 ARG 356 H 0.01 0.32 -0.13 -0.55 8.46 8.10 1nu1A1 ARG 356 HA -0.00 0.00 0.33 -0.75 4.34 3.92 1nu1A1 ARG 356 HB2 0.00 -0.03 0.13 -0.04 1.90 1.95 1nu1A1 ARG 356 HB3 0.00 0.18 0.19 -0.04 1.80 2.14 1nu1A1 ARG 356 HG2 0.00 0.04 -0.29 -0.04 1.67 1.38 1nu1A1 ARG 356 HG3 -0.00 -0.06 0.01 -0.04 1.67 1.58 1nu1A1 ARG 356 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1nu1A1 ARG 356 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 1nu1A1 GLY 357 H 0.01 0.51 -0.14 -0.55 8.43 8.27 1nu1A1 GLY 357 HA2 0.02 0.00 0.30 -0.51 4.01 3.82 1nu1A1 GLY 357 HA3 0.02 0.15 0.24 -0.51 4.01 3.92 1nu1A1 LYS 358 H 0.02 0.54 -0.21 -0.55 8.42 8.21 1nu1A1 LYS 358 HA 0.03 0.03 0.54 -0.75 4.32 4.17 1nu1A1 LYS 358 HB2 0.02 0.07 0.16 -0.04 1.87 2.08 1nu1A1 LYS 358 HB3 0.03 -0.06 -0.00 -0.04 1.79 1.72 1nu1A1 LYS 358 HG2 0.04 -0.11 -0.00 -0.04 1.46 1.35 1nu1A1 LYS 358 HG3 0.03 0.38 0.04 -0.04 1.46 1.87 1nu1A1 LYS 358 HD2 0.04 -0.08 -0.19 -0.04 1.69 1.42 1nu1A1 LYS 358 HD3 0.04 0.21 -0.05 -0.04 1.68 1.83 1nu1A1 LYS 358 HE2 0.02 -0.16 -0.13 -0.04 2.99 2.69 1nu1A1 LYS 358 HE3 0.02 -0.13 -0.01 -0.04 2.99 2.83 1nu1A1 ASN 359 H 0.00 0.68 -0.13 -0.55 8.53 8.54 1nu1A1 ASN 359 HA -0.04 -0.04 0.34 -0.75 4.76 4.27 1nu1A1 ASN 359 HB2 -0.01 0.20 0.20 -0.04 2.88 3.22 1nu1A1 ASN 359 HB3 -0.03 -0.08 -0.01 -0.04 2.79 2.62 1nu1A1 ASN 359 HD21 -0.02 -0.07 -0.06 -0.04 7.03 6.84 1nu1A1 ASN 359 HD22 -0.02 -0.04 -0.13 -0.04 7.74 7.51 1nu1A1 LEU 360 H 0.00 0.51 -0.14 -0.55 8.37 8.19 1nu1A1 LEU 360 HA -0.00 0.03 0.56 -0.75 4.35 4.18 1nu1A1 LEU 360 HB2 0.01 0.06 0.13 -0.04 1.64 1.79 1nu1A1 LEU 360 HB3 0.02 -0.03 0.00 -0.04 1.64 1.59 1nu1A1 LEU 360 HG -0.00 0.05 -0.03 -0.04 1.64 1.61 1nu1A1 LEU 360 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1nu1A1 LEU 360 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 1nu1A1 LEU 361 H 0.01 0.50 -0.31 -0.55 8.37 8.02 1nu1A1 LEU 361 HA 0.01 0.02 0.36 -0.75 4.35 3.98 1nu1A1 LEU 361 HB2 0.02 0.11 0.10 -0.04 1.64 1.83 1nu1A1 LEU 361 HB3 0.03 0.14 0.18 -0.04 1.64 1.94 1nu1A1 LEU 361 HG -0.00 -0.05 -0.11 -0.04 1.64 1.44 1nu1A1 LEU 361 HD13 -0.04 -0.02 0.00 -0.04 0.93 0.84 1nu1A1 LEU 361 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.82 1nu1A1 ARG 362 H 0.01 0.51 -0.13 -0.55 8.46 8.30 1nu1A1 ARG 362 HA 0.06 0.02 0.43 -0.75 4.34 4.10 1nu1A1 ARG 362 HB2 -0.06 0.07 0.08 -0.04 1.90 1.95 1nu1A1 ARG 362 HB3 0.02 -0.07 -0.02 -0.04 1.80 1.69 1nu1A1 ARG 362 HG2 0.13 -0.07 -0.01 -0.04 1.67 1.68 1nu1A1 ARG 362 HG3 0.05 0.20 0.05 -0.04 1.67 1.93 1nu1A1 ARG 362 HD2 -0.04 0.02 -0.20 -0.04 3.22 2.96 1nu1A1 ARG 362 HD3 -0.18 -0.06 -0.04 -0.04 3.22 2.90 1nu1A1 ASN 363 H -0.01 0.53 -0.19 -0.55 8.53 8.31 1nu1A1 ASN 363 HA 0.00 -0.02 0.43 -0.75 4.76 4.42 1nu1A1 ASN 363 HB2 -0.01 0.16 0.16 -0.04 2.88 3.15 1nu1A1 ASN 363 HB3 -0.00 -0.03 -0.05 -0.04 2.79 2.66 1nu1A1 ASN 363 HD21 -0.06 -0.11 0.01 -0.04 7.03 6.83 1nu1A1 ASN 363 HD22 -0.03 0.35 0.06 -0.04 7.74 8.07 1nu1A1 ALA 364 H 0.01 0.45 -0.33 -0.55 8.40 7.99 1nu1A1 ALA 364 HA 0.03 0.04 0.57 -0.75 4.34 4.23 1nu1A1 ALA 364 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 1nu1A1 LEU 365 H 0.00 0.77 -0.03 -0.55 8.37 8.57 1nu1A1 LEU 365 HA -0.04 -0.00 0.24 -0.75 4.35 3.79 1nu1A1 LEU 365 HB2 -0.07 0.04 0.12 -0.04 1.64 1.68 1nu1A1 LEU 365 HB3 0.03 0.01 0.25 -0.04 1.64 1.89 1nu1A1 LEU 365 HG 0.04 -0.01 -0.24 -0.04 1.64 1.39 1nu1A1 LEU 365 HD13 -0.23 -0.01 -0.01 -0.04 0.93 0.65 1nu1A1 LEU 365 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 1nu1A1 VAL 366 H 0.06 0.73 -0.03 -0.55 8.24 8.45 1nu1A1 VAL 366 HA 0.07 0.00 0.35 -0.75 4.13 3.80 1nu1A1 VAL 366 HB 0.08 0.08 0.10 -0.04 2.12 2.35 1nu1A1 VAL 366 HG13 0.08 -0.01 -0.16 -0.04 0.97 0.83 1nu1A1 VAL 366 HG23 0.19 -0.02 0.01 -0.04 0.95 1.09 1nu1A1 SER 367 H 0.04 0.41 -0.28 -0.55 8.46 8.08 1nu1A1 SER 367 HA 0.02 -0.06 0.22 -0.75 4.49 3.91 1nu1A1 SER 367 HB2 0.02 0.04 0.19 -0.04 3.95 4.16 1nu1A1 SER 367 HB3 0.04 0.05 0.17 -0.04 3.93 4.14 1nu1A1 HIS 368 H 0.11 0.56 -0.49 -0.55 8.41 8.05 1nu1A1 HIS 368 HA -0.01 0.03 0.47 -0.75 4.63 4.37 1nu1A1 HIS 368 HB2 -0.02 -0.04 0.02 -0.04 3.26 3.18 1nu1A1 HIS 368 HB3 -0.03 0.13 0.05 -0.04 3.20 3.30 1nu1A1 HIS 368 HD2 -0.02 -0.02 -0.00 -0.04 6.97 6.88 1nu1A1 HIS 368 HE1 -0.03 0.01 -0.10 -0.04 7.75 7.59 1nu1A1 LEU 369 H 0.03 0.45 -0.14 -0.55 8.37 8.16 1nu1A1 LEU 369 HA -0.14 0.05 0.56 -0.75 4.35 4.07 1nu1A1 LEU 369 HB2 0.02 0.06 0.19 -0.04 1.64 1.87 1nu1A1 LEU 369 HB3 -0.00 -0.10 0.14 -0.04 1.64 1.63 1nu1A1 LEU 369 HG 0.11 0.02 -0.11 -0.04 1.64 1.62 1nu1A1 LEU 369 HD13 0.06 -0.00 -0.02 -0.04 0.93 0.93 1nu1A1 LEU 369 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.76 1nu1A1 ASP 370 H -0.15 0.50 -0.54 -0.55 8.40 7.66 1nu1A1 ASP 370 HA -0.04 0.07 0.90 -0.75 4.63 4.81 1nu1A1 ASP 370 HB2 -0.03 0.23 -0.13 -0.04 2.71 2.74 1nu1A1 ASP 370 HB3 -0.05 -0.02 0.17 -0.04 2.70 2.76 1nu1A1 GLY 371 H -0.04 0.16 -0.07 -0.55 8.43 7.93 1nu1A1 GLY 371 HA2 -0.03 -0.06 0.35 -0.51 4.01 3.77 1nu1A1 GLY 371 HA3 -0.05 0.27 0.88 -0.51 4.01 4.60 1nu1A1 THR 372 H -0.02 0.14 0.07 -0.55 8.28 7.92 1nu1A1 THR 372 HA -0.02 0.06 0.29 -0.75 4.39 3.96 1nu1A1 THR 372 HB 0.00 0.06 0.02 -0.04 4.32 4.36 1nu1A1 THR 372 HG23 -0.00 0.02 0.01 -0.04 1.22 1.20 1nu1A1 THR 373 H -0.03 0.09 -0.15 -0.55 8.28 7.64 1nu1A1 THR 373 HA -0.05 0.02 0.25 -0.75 4.39 3.85 1nu1A1 THR 373 HB -0.05 0.09 0.00 -0.04 4.32 4.32 1nu1A1 THR 373 HG23 -0.17 0.01 -0.21 -0.04 1.22 0.82 1nu1A1 PRO 374 HA -0.07 0.02 0.22 -0.51 4.44 4.10 1nu1A1 PRO 374 HB2 -0.23 0.04 -0.06 -0.04 2.28 1.99 1nu1A1 PRO 374 HB3 -0.47 0.10 0.05 -0.04 2.02 1.66 1nu1A1 PRO 374 HG2 -0.18 0.19 -0.10 -0.04 2.03 1.90 1nu1A1 PRO 374 HG3 -0.15 -0.02 -0.01 -0.04 2.03 1.81 1nu1A1 PRO 374 HD2 -0.08 0.35 -0.55 -0.04 3.68 3.36 1nu1A1 PRO 374 HD3 -0.07 -0.02 -0.07 -0.04 3.65 3.44 1nu1A1 VAL 375 H -0.08 0.48 -0.35 -0.55 8.24 7.73 1nu1A1 VAL 375 HA -0.06 0.07 0.45 -0.75 4.13 3.84 1nu1A1 VAL 375 HB -0.05 0.11 0.12 -0.04 2.12 2.26 1nu1A1 VAL 375 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 1nu1A1 VAL 375 HG23 -0.04 -0.00 -0.10 -0.04 0.95 0.77 1nu1A1 CYS 376 H -0.08 0.78 0.00 -0.55 8.50 8.65 1nu1A1 CYS 376 HA -0.14 0.02 0.12 -0.75 4.58 3.82 1nu1A1 CYS 376 HB2 -0.02 -0.04 -0.08 -0.04 2.97 2.79 1nu1A1 CYS 376 HB3 -0.03 0.10 -0.01 -0.04 2.97 2.98 1nu1A1 GLU 377 H -0.14 0.69 -0.27 -0.55 8.60 8.34 1nu1A1 GLU 377 HA -0.99 -0.00 0.35 -0.75 4.29 2.89 1nu1A1 GLU 377 HB2 0.14 -0.00 -0.08 -0.04 2.09 2.10 1nu1A1 GLU 377 HB3 0.02 0.12 -0.10 -0.04 1.99 1.98 1nu1A1 GLU 377 HG2 0.39 -0.08 0.07 -0.04 2.34 2.67 1nu1A1 GLU 377 HG3 0.76 -0.03 -0.10 -0.04 2.34 2.93 1nu1A1 ASP 378 H -0.17 0.40 -0.60 -0.55 8.40 7.47 1nu1A1 ASP 378 HA -0.11 0.06 0.73 -0.75 4.63 4.55 1nu1A1 ASP 378 HB2 0.01 0.13 0.07 -0.04 2.71 2.88 1nu1A1 ASP 378 HB3 -0.03 0.05 0.10 -0.04 2.70 2.77 1nu1A1 ILE 379 H -0.24 0.51 -0.11 -0.55 8.25 7.86 1nu1A1 ILE 379 HA -0.11 0.02 0.42 -0.75 4.18 3.76 1nu1A1 ILE 379 HB -0.27 0.13 0.18 -0.04 1.89 1.88 1nu1A1 ILE 379 HG12 -0.07 -0.04 -0.05 -0.04 1.49 1.29 1nu1A1 ILE 379 HG13 -0.11 0.22 -0.05 -0.04 1.21 1.23 1nu1A1 ILE 379 HG23 -0.11 -0.02 -0.22 -0.04 0.93 0.54 1nu1A1 ILE 379 HD13 -0.06 -0.01 -0.14 -0.04 0.88 0.64 1nu1A1 GLY 380 H -0.70 0.50 -0.08 -0.55 8.43 7.60 1nu1A1 GLY 380 HA2 -0.33 0.03 0.18 -0.51 4.01 3.38 1nu1A1 GLY 380 HA3 -1.21 0.05 0.22 -0.51 4.01 2.56 1nu1A1 ARG 381 H -0.83 0.33 -0.20 -0.55 8.46 7.20 1nu1A1 ARG 381 HA -0.37 0.00 0.26 -0.75 4.34 3.47 1nu1A1 ARG 381 HB2 -0.27 0.29 0.16 -0.04 1.90 2.03 1nu1A1 ARG 381 HB3 -0.27 0.02 0.03 -0.04 1.80 1.54 1nu1A1 ARG 381 HG2 -0.67 -0.03 -0.01 -0.04 1.67 0.92 1nu1A1 ARG 381 HG3 -0.08 -0.03 -0.02 -0.04 1.67 1.50 1nu1A1 ARG 381 HD2 -0.36 0.01 -0.09 -0.04 3.22 2.74 1nu1A1 ARG 381 HD3 -0.19 -0.05 -0.06 -0.04 3.22 2.88 1nu1A1 SER 382 H -0.22 0.48 -0.43 -0.55 8.46 7.74 1nu1A1 SER 382 HA -0.23 -0.14 0.24 -0.75 4.49 3.61 1nu1A1 SER 382 HB2 -0.02 0.36 0.34 -0.04 3.95 4.59 1nu1A1 SER 382 HB3 0.10 0.07 0.12 -0.04 3.93 4.18 1nu1A1 LEU 383 H -0.14 0.69 -0.07 -0.55 8.37 8.31 1nu1A1 LEU 383 HA -0.03 0.06 0.28 -0.75 4.35 3.91 1nu1A1 LEU 383 HB2 -0.09 0.08 0.07 -0.04 1.64 1.66 1nu1A1 LEU 383 HB3 -0.04 -0.05 -0.08 -0.04 1.64 1.43 1nu1A1 LEU 383 HG -0.04 0.06 -0.13 -0.04 1.64 1.49 1nu1A1 LEU 383 HD13 -0.07 -0.03 -0.22 -0.04 0.93 0.57 1nu1A1 LEU 383 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.69 1nu1A1 LEU 384 H -0.16 0.59 -0.10 -0.55 8.37 8.16 1nu1A1 LEU 384 HA -0.04 0.05 0.39 -0.75 4.35 4.00 1nu1A1 LEU 384 HB2 -0.20 0.07 0.08 -0.04 1.64 1.56 1nu1A1 LEU 384 HB3 0.02 -0.07 -0.07 -0.04 1.64 1.48 1nu1A1 LEU 384 HG 0.05 -0.04 -0.19 -0.04 1.64 1.42 1nu1A1 LEU 384 HD13 0.22 -0.05 -0.33 -0.04 0.93 0.73 1nu1A1 LEU 384 HD23 0.03 0.01 -0.16 -0.04 0.89 0.72 1nu1A1 THR 385 H -0.32 0.45 -0.21 -0.55 8.28 7.65 1nu1A1 THR 385 HA -0.26 0.23 1.01 -0.75 4.39 4.62 1nu1A1 THR 385 HB -0.82 -0.08 -0.10 -0.04 4.32 3.27 1nu1A1 THR 385 HG23 -1.30 -0.03 -0.16 -0.04 1.22 -0.31 1nu1A1 TYR 386 H -0.15 0.79 0.22 -0.55 8.29 8.59 1nu1A1 TYR 386 HA 0.06 0.13 0.75 -0.75 4.56 4.75 1nu1A1 TYR 386 HB2 0.03 0.22 -0.00 -0.04 3.06 3.27 1nu1A1 TYR 386 HB3 0.04 -0.12 0.01 -0.04 2.98 2.87 1nu1A1 TYR 386 HD2 0.18 0.00 -0.10 -0.04 7.15 7.19 1nu1A1 TYR 386 HE2 0.39 0.10 -0.20 -0.04 6.85 7.11 1nu1A1 GLY 387 H 0.03 0.34 -0.09 -0.55 8.43 8.16 1nu1A1 GLY 387 HA2 0.02 0.15 0.37 -0.51 4.01 4.04 1nu1A1 GLY 387 HA3 0.05 0.05 0.56 -0.51 4.01 4.16 1nu1A1 ARG 388 H 0.11 0.08 -0.92 -0.55 8.46 7.18 1nu1A1 ARG 388 HA 0.01 0.16 0.64 -0.75 4.34 4.40 1nu1A1 ARG 388 HB2 -0.00 -0.05 -0.21 -0.04 1.90 1.59 1nu1A1 ARG 388 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.73 1nu1A1 ARG 388 HG2 -0.02 -0.02 -0.10 -0.04 1.67 1.50 1nu1A1 ARG 388 HG3 0.03 0.14 -0.14 -0.04 1.67 1.67 1nu1A1 ARG 388 HD2 -0.05 0.01 -0.02 -0.04 3.22 3.12 1nu1A1 ARG 388 HD3 -0.07 0.02 -0.06 -0.04 3.22 3.07 1nu1A1 ARG 389 H -0.00 0.29 -0.01 -0.55 8.46 8.19 1nu1A1 ARG 389 HA 0.11 0.16 0.45 -0.75 4.34 4.31 1nu1A1 ARG 389 HB2 0.00 0.08 0.02 -0.04 1.90 1.97 1nu1A1 ARG 389 HB3 -0.00 -0.04 0.13 -0.04 1.80 1.85 1nu1A1 ARG 389 HG2 0.02 -0.08 -0.08 -0.04 1.67 1.49 1nu1A1 ARG 389 HG3 0.08 0.05 -0.39 -0.04 1.67 1.37 1nu1A1 ARG 389 HD2 0.05 0.09 -0.14 -0.04 3.22 3.19 1nu1A1 ARG 389 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 1nu1A1 ILE 390 H 0.20 0.19 -0.05 -0.55 8.25 8.03 1nu1A1 ILE 390 HA -0.21 0.14 0.63 -0.75 4.18 3.98 1nu1A1 ILE 390 HB -0.14 0.00 0.09 -0.04 1.89 1.80 1nu1A1 ILE 390 HG12 -0.33 0.02 -0.08 -0.04 1.49 1.06 1nu1A1 ILE 390 HG13 -0.14 -0.04 -0.09 -0.04 1.21 0.89 1nu1A1 ILE 390 HG23 -1.51 0.01 -0.15 -0.04 0.93 -0.77 1nu1A1 ILE 390 HD13 -0.80 0.02 -0.04 -0.04 0.88 0.03 1nu1A1 PRO 391 HA 0.05 0.10 0.43 -0.51 4.44 4.51 1nu1A1 PRO 391 HB2 -0.09 -0.16 0.06 -0.04 2.28 2.05 1nu1A1 PRO 391 HB3 -0.03 0.12 0.11 -0.04 2.02 2.17 1nu1A1 PRO 391 HG2 -0.08 0.03 0.13 -0.04 2.03 2.07 1nu1A1 PRO 391 HG3 -0.05 0.12 0.14 -0.04 2.03 2.19 1nu1A1 PRO 391 HD2 -0.22 0.02 0.23 -0.04 3.68 3.67 1nu1A1 PRO 391 HD3 -0.13 0.36 0.46 -0.04 3.65 4.29 1nu1A1 LEU 392 H 0.13 0.25 0.17 -0.55 8.37 8.37 1nu1A1 LEU 392 HA 0.49 0.09 0.37 -0.75 4.35 4.55 1nu1A1 LEU 392 HB2 0.06 0.02 0.21 -0.04 1.64 1.90 1nu1A1 LEU 392 HB3 0.10 0.00 0.03 -0.04 1.64 1.73 1nu1A1 LEU 392 HG 0.14 0.01 0.12 -0.04 1.64 1.88 1nu1A1 LEU 392 HD13 0.06 0.03 0.05 -0.04 0.93 1.03 1nu1A1 LEU 392 HD23 0.15 0.01 -0.02 -0.04 0.89 0.99 1nu1A1 ALA 393 H 0.01 0.21 -0.17 -0.55 8.40 7.90 1nu1A1 ALA 393 HA -0.03 0.01 0.27 -0.75 4.34 3.84 1nu1A1 ALA 393 HB3 -0.05 0.04 -0.02 -0.04 1.41 1.34 1nu1A1 GLU 394 H -0.13 0.35 -0.34 -0.55 8.60 7.93 1nu1A1 GLU 394 HA -0.13 -0.00 0.43 -0.75 4.29 3.83 1nu1A1 GLU 394 HB2 -0.25 -0.04 0.09 -0.04 2.09 1.85 1nu1A1 GLU 394 HB3 -0.55 0.16 0.05 -0.04 1.99 1.61 1nu1A1 GLU 394 HG2 -0.45 -0.01 -0.20 -0.04 2.34 1.63 1nu1A1 GLU 394 HG3 -0.23 -0.04 0.03 -0.04 2.34 2.07 1nu1A1 TRP 395 H -0.16 0.42 -0.04 -0.55 7.97 7.64 1nu1A1 TRP 395 HA -0.00 0.01 0.37 -0.75 4.62 4.24 1nu1A1 TRP 395 HB2 0.03 0.08 0.12 -0.04 3.23 3.42 1nu1A1 TRP 395 HB3 0.03 -0.04 0.03 -0.04 3.23 3.20 1nu1A1 TRP 395 HD1 0.02 -0.12 -0.16 -0.04 7.22 6.91 1nu1A1 TRP 395 HE1 0.03 0.26 -0.03 -0.04 10.20 10.42 1nu1A1 TRP 395 HE3 -0.01 -0.07 0.01 -0.04 7.59 7.48 1nu1A1 TRP 395 HZ2 -0.00 -0.02 -0.02 -0.04 7.44 7.36 1nu1A1 TRP 395 HZ3 -0.07 0.02 -0.03 -0.04 7.13 7.01 1nu1A1 TRP 395 HH2 -0.51 0.07 -0.05 -0.04 7.19 6.65 1nu1A1 GLU 396 H 0.18 0.57 -0.27 -0.55 8.60 8.54 1nu1A1 GLU 396 HA 0.18 -0.01 0.32 -0.75 4.29 4.04 1nu1A1 GLU 396 HB2 0.18 -0.04 0.02 -0.04 2.09 2.20 1nu1A1 GLU 396 HB3 0.07 0.19 0.13 -0.04 1.99 2.33 1nu1A1 GLU 396 HG2 0.11 -0.06 -0.05 -0.04 2.34 2.29 1nu1A1 GLU 396 HG3 0.09 0.04 -0.35 -0.04 2.34 2.09 1nu1A1 SER 397 H 0.03 0.60 -0.03 -0.55 8.46 8.52 1nu1A1 SER 397 HA 0.03 -0.05 0.37 -0.75 4.49 4.08 1nu1A1 SER 397 HB2 -0.02 -0.04 0.13 -0.04 3.95 3.99 1nu1A1 SER 397 HB3 -0.04 0.13 0.30 -0.04 3.93 4.28 1nu1A1 ARG 398 H 0.04 0.71 -0.18 -0.55 8.46 8.48 1nu1A1 ARG 398 HA 0.03 -0.03 0.36 -0.75 4.34 3.95 1nu1A1 ARG 398 HB2 0.06 0.14 0.16 -0.04 1.90 2.21 1nu1A1 ARG 398 HB3 0.19 -0.01 0.03 -0.04 1.80 1.97 1nu1A1 ARG 398 HG2 0.10 -0.04 0.02 -0.04 1.67 1.72 1nu1A1 ARG 398 HG3 0.02 -0.04 0.07 -0.04 1.67 1.67 1nu1A1 ARG 398 HD2 -0.18 0.04 -0.07 -0.04 3.22 2.96 1nu1A1 ARG 398 HD3 -0.06 0.01 -0.01 -0.04 3.22 3.11 1nu1A1 ILE 399 H 0.15 0.79 0.10 -0.55 8.25 8.75 1nu1A1 ILE 399 HA 0.09 -0.07 0.46 -0.75 4.18 3.91 1nu1A1 ILE 399 HB 0.12 0.09 0.21 -0.04 1.89 2.28 1nu1A1 ILE 399 HG12 0.09 -0.05 0.03 -0.04 1.49 1.52 1nu1A1 ILE 399 HG13 0.17 -0.03 0.09 -0.04 1.21 1.41 1nu1A1 ILE 399 HG23 0.07 -0.01 -0.07 -0.04 0.93 0.88 1nu1A1 ILE 399 HD13 0.14 -0.02 -0.21 -0.04 0.88 0.76 1nu1A1 ALA 400 H 0.08 0.78 -0.15 -0.55 8.40 8.56 1nu1A1 ALA 400 HA 0.05 -0.06 0.23 -0.75 4.34 3.80 1nu1A1 ALA 400 HB3 0.05 0.00 0.06 -0.04 1.41 1.48 1nu1A1 GLU 401 H 0.04 0.41 -0.15 -0.55 8.60 8.36 1nu1A1 GLU 401 HA 0.03 -0.08 0.36 -0.75 4.29 3.83 1nu1A1 GLU 401 HB2 0.04 0.22 0.20 -0.04 2.09 2.51 1nu1A1 GLU 401 HB3 0.03 -0.12 0.03 -0.04 1.99 1.89 1nu1A1 GLU 401 HG2 0.02 -0.08 0.06 -0.04 2.34 2.29 1nu1A1 GLU 401 HG3 0.02 0.17 0.11 -0.04 2.34 2.59 1nu1A1 VAL 402 H 0.05 0.30 -0.17 -0.55 8.24 7.87 1nu1A1 VAL 402 HA 0.04 -0.19 0.28 -0.75 4.13 3.51 1nu1A1 VAL 402 HB 0.05 0.21 0.12 -0.04 2.12 2.46 1nu1A1 VAL 402 HG13 0.04 -0.05 -0.09 -0.04 0.97 0.83 1nu1A1 VAL 402 HG23 0.06 0.02 0.03 -0.04 0.95 1.02 1nu1A1 ASP 403 H 0.03 -0.01 0.22 -0.55 8.40 8.09 1nu1A1 ASP 403 HA 0.02 0.22 0.59 -0.75 4.63 4.71 1nu1A1 ASP 403 HB2 0.02 -0.01 0.20 -0.04 2.71 2.89 1nu1A1 ASP 403 HB3 0.02 0.27 0.00 -0.04 2.70 2.95 1nu1A1 ALA 404 H 0.02 0.17 0.13 -0.55 8.40 8.17 1nu1A1 ALA 404 HA 0.02 0.07 0.19 -0.75 4.34 3.86 1nu1A1 ALA 404 HB3 0.02 0.03 -0.01 -0.04 1.41 1.40 1nu1A1 ARG 405 H 0.02 0.09 -0.05 -0.55 8.46 7.96 1nu1A1 ARG 405 HA 0.02 0.11 0.33 -0.75 4.34 4.04 1nu1A1 ARG 405 HB2 0.02 0.00 0.11 -0.04 1.90 1.99 1nu1A1 ARG 405 HB3 0.02 -0.06 0.07 -0.04 1.80 1.79 1nu1A1 ARG 405 HG2 0.02 0.02 -0.15 -0.04 1.67 1.52 1nu1A1 ARG 405 HG3 0.02 0.05 0.01 -0.04 1.67 1.71 1nu1A1 ARG 405 HD2 0.02 -0.03 0.00 -0.04 3.22 3.17 1nu1A1 ARG 405 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 1nu1A1 VAL 406 H 0.02 0.02 -0.28 -0.55 8.24 7.46 1nu1A1 VAL 406 HA 0.03 0.02 0.27 -0.75 4.13 3.69 1nu1A1 VAL 406 HB 0.03 0.08 0.20 -0.04 2.12 2.40 1nu1A1 VAL 406 HG13 0.04 0.01 -0.01 -0.04 0.97 0.97 1nu1A1 VAL 406 HG23 0.03 0.03 0.02 -0.04 0.95 0.99 1nu1A1 VAL 407 H 0.03 0.51 -0.18 -0.55 8.24 8.05 1nu1A1 VAL 407 HA 0.04 -0.03 0.43 -0.75 4.13 3.82 1nu1A1 VAL 407 HB 0.03 0.09 0.20 -0.04 2.12 2.39 1nu1A1 VAL 407 HG13 0.04 0.02 -0.07 -0.04 0.97 0.91 1nu1A1 VAL 407 HG23 0.04 -0.00 -0.05 -0.04 0.95 0.90 1nu1A1 ARG 408 H 0.01 0.33 0.11 -0.55 8.46 8.35 1nu1A1 ARG 408 HA -0.01 0.19 0.24 -0.75 4.34 4.00 1nu1A1 ARG 408 HB2 -0.04 0.20 0.04 -0.04 1.90 2.06 1nu1A1 ARG 408 HB3 -0.03 -0.04 -0.01 -0.04 1.80 1.69 1nu1A1 ARG 408 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.56 1nu1A1 ARG 408 HG3 0.01 -0.00 0.03 -0.04 1.67 1.66 1nu1A1 ARG 408 HD2 -0.00 0.18 -0.22 -0.04 3.22 3.13 1nu1A1 ARG 408 HD3 0.01 0.01 -0.11 -0.04 3.22 3.09 1nu1A1 GLU 409 H 0.02 0.52 -0.66 -0.55 8.60 7.94 1nu1A1 GLU 409 HA -0.00 0.03 0.44 -0.75 4.29 4.01 1nu1A1 GLU 409 HB2 0.02 0.19 0.02 -0.04 2.09 2.28 1nu1A1 GLU 409 HB3 0.02 -0.05 0.15 -0.04 1.99 2.08 1nu1A1 GLU 409 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.27 1nu1A1 GLU 409 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 1nu1A1 VAL 410 H 0.04 0.65 0.27 -0.55 8.24 8.65 1nu1A1 VAL 410 HA 0.05 -0.04 0.32 -0.75 4.13 3.71 1nu1A1 VAL 410 HB 0.07 0.04 0.14 -0.04 2.12 2.32 1nu1A1 VAL 410 HG13 0.15 -0.02 -0.01 -0.04 0.97 1.05 1nu1A1 VAL 410 HG23 0.07 0.01 0.13 -0.04 0.95 1.12 1nu1A1 CYS 411 H 0.06 0.78 -0.16 -0.55 8.50 8.63 1nu1A1 CYS 411 HA 0.17 -0.02 0.37 -0.75 4.58 4.34 1nu1A1 CYS 411 HB2 0.05 0.20 -0.18 -0.04 2.97 3.01 1nu1A1 CYS 411 HB3 0.12 -0.01 -0.21 -0.04 2.97 2.84 1nu1A1 SER 412 H -0.00 0.56 -0.10 -0.55 8.46 8.37 1nu1A1 SER 412 HA 0.01 -0.13 0.43 -0.75 4.49 4.04 1nu1A1 SER 412 HB2 -0.04 0.18 0.37 -0.04 3.95 4.42 1nu1A1 SER 412 HB3 -0.04 -0.10 0.08 -0.04 3.93 3.83 1nu1A1 LYS 413 H -0.05 0.52 -0.16 -0.55 8.42 8.18 1nu1A1 LYS 413 HA -0.14 -0.00 0.40 -0.75 4.32 3.82 1nu1A1 LYS 413 HB2 -0.13 -0.07 0.07 -0.04 1.87 1.69 1nu1A1 LYS 413 HB3 -0.26 0.14 0.16 -0.04 1.79 1.79 1nu1A1 LYS 413 HG2 -0.57 0.07 -0.10 -0.04 1.46 0.82 1nu1A1 LYS 413 HG3 -0.24 -0.07 0.03 -0.04 1.46 1.14 1nu1A1 LYS 413 HD2 -0.25 -0.04 0.02 -0.04 1.69 1.38 1nu1A1 LYS 413 HD3 -1.19 0.02 -0.05 -0.04 1.68 0.42 1nu1A1 LYS 413 HE2 -0.21 0.01 -0.01 -0.04 2.99 2.74 1nu1A1 LYS 413 HE3 -0.10 -0.03 -0.00 -0.04 2.99 2.81 1nu1A1 TYR 414 H -0.07 0.42 -0.08 -0.55 8.29 8.00 1nu1A1 TYR 414 HA -0.27 0.15 0.72 -0.75 4.56 4.41 1nu1A1 TYR 414 HB2 -0.50 -0.00 0.11 -0.04 3.06 2.63 1nu1A1 TYR 414 HB3 -0.64 -0.00 0.01 -0.04 2.98 2.31 1nu1A1 TYR 414 HD2 -0.26 0.25 0.09 -0.04 7.15 7.19 1nu1A1 TYR 414 HE2 -0.22 -0.08 -0.02 -0.04 6.85 6.49 1nu1A1 PHE 415 H -0.01 0.88 0.15 -0.55 8.34 8.81 1nu1A1 PHE 415 HA -0.28 0.14 0.82 -0.75 4.62 4.55 1nu1A1 PHE 415 HB2 -0.18 0.07 -0.04 -0.04 3.15 2.95 1nu1A1 PHE 415 HB3 -0.31 -0.09 -0.10 -0.04 3.06 2.52 1nu1A1 PHE 415 HD2 -0.60 0.01 -0.02 -0.04 7.28 6.63 1nu1A1 PHE 415 HE2 -0.68 -0.02 -0.07 -0.04 7.38 6.58 1nu1A1 PHE 415 HZ -0.35 -0.05 -0.13 -0.04 7.32 6.75 1nu1A1 TYR 416 H 0.12 0.35 0.07 -0.55 8.29 8.28 1nu1A1 TYR 416 HA -0.06 0.03 0.53 -0.75 4.56 4.31 1nu1A1 TYR 416 HB2 -0.09 -0.11 0.18 -0.04 3.06 3.01 1nu1A1 TYR 416 HB3 -0.03 0.07 0.10 -0.04 2.98 3.08 1nu1A1 TYR 416 HD2 -0.08 0.02 -0.05 -0.04 7.15 7.01 1nu1A1 TYR 416 HE2 -0.12 -0.07 0.03 -0.04 6.85 6.64 1nu1A1 ASP 417 H -0.44 0.85 0.53 -0.55 8.40 8.79 1nu1A1 ASP 417 HA -0.08 0.02 0.32 -0.75 4.63 4.14 1nu1A1 ASP 417 HB2 -0.54 -0.11 -0.01 -0.04 2.71 2.01 1nu1A1 ASP 417 HB3 -0.14 0.11 -0.05 -0.04 2.70 2.57 1nu1A1 GLN 418 H -0.06 0.31 -0.07 -0.55 8.47 8.10 1nu1A1 GLN 418 HA -0.02 0.08 0.66 -0.75 4.36 4.34 1nu1A1 GLN 418 HB2 -0.08 0.01 -0.07 -0.04 2.15 1.97 1nu1A1 GLN 418 HB3 -0.07 -0.09 0.08 -0.04 2.02 1.90 1nu1A1 GLN 418 HG2 -0.06 0.27 -0.76 -0.04 2.40 1.82 1nu1A1 GLN 418 HG3 -0.11 0.13 -0.38 -0.04 2.39 1.98 1nu1A1 GLN 418 HE21 -0.10 -0.19 0.06 -0.04 6.97 6.70 1nu1A1 GLN 418 HE22 -0.10 0.21 0.01 -0.04 7.69 7.77 1nu1A1 CYS 419 H 0.06 0.10 0.11 -0.55 8.50 8.23 1nu1A1 CYS 419 HA 0.09 0.11 0.61 -0.75 4.58 4.64 1nu1A1 CYS 419 HB2 0.18 0.02 0.11 -0.04 2.97 3.23 1nu1A1 CYS 419 HB3 0.23 0.01 0.11 -0.04 2.97 3.28 1nu1A1 PRO 420 HA 0.16 0.22 0.76 -0.51 4.44 5.06 1nu1A1 PRO 420 HB2 0.09 -0.09 -0.19 -0.04 2.28 2.05 1nu1A1 PRO 420 HB3 0.08 -0.01 -0.03 -0.04 2.02 2.02 1nu1A1 PRO 420 HG2 -0.11 -0.07 -0.10 -0.04 2.03 1.70 1nu1A1 PRO 420 HG3 0.01 0.15 -0.00 -0.04 2.03 2.14 1nu1A1 PRO 420 HD2 -0.07 0.01 0.17 -0.04 3.68 3.75 1nu1A1 PRO 420 HD3 -0.01 0.29 0.33 -0.04 3.65 4.22 1nu1A1 ALA 421 H 0.18 1.08 0.47 -0.55 8.40 9.59 1nu1A1 ALA 421 HA -0.03 -0.10 0.89 -0.75 4.34 4.35 1nu1A1 ALA 421 HB3 -0.23 -0.02 0.15 -0.04 1.41 1.27 1nu1A1 VAL 422 H 0.11 0.79 0.33 -0.55 8.24 8.92 1nu1A1 VAL 422 HA 0.08 0.17 0.95 -0.75 4.13 4.57 1nu1A1 VAL 422 HB 0.21 0.02 0.17 -0.04 2.12 2.49 1nu1A1 VAL 422 HG13 0.09 -0.04 -0.24 -0.04 0.97 0.75 1nu1A1 VAL 422 HG23 0.11 0.01 -0.17 -0.04 0.95 0.86 1nu1A1 ALA 423 H 0.03 0.27 0.11 -0.55 8.40 8.27 1nu1A1 ALA 423 HA 0.06 0.15 1.06 -0.75 4.34 4.85 1nu1A1 ALA 423 HB3 0.04 0.02 -0.02 -0.04 1.41 1.40 1nu1A1 GLY 424 H 0.11 0.91 0.44 -0.55 8.43 9.35 1nu1A1 GLY 424 HA2 0.13 0.29 1.15 -0.51 4.01 5.07 1nu1A1 GLY 424 HA3 0.12 -0.06 0.31 -0.51 4.01 3.87 1nu1A1 PHE 425 H 0.26 0.81 0.42 -0.55 8.34 9.27 1nu1A1 PHE 425 HA 0.10 0.18 0.84 -0.75 4.62 4.99 1nu1A1 PHE 425 HB2 0.10 0.01 -0.15 -0.04 3.15 3.07 1nu1A1 PHE 425 HB3 0.03 -0.03 0.12 -0.04 3.06 3.13 1nu1A1 PHE 425 HD2 -0.16 0.06 0.22 -0.04 7.28 7.36 1nu1A1 PHE 425 HE2 -0.35 0.03 0.02 -0.04 7.38 7.04 1nu1A1 PHE 425 HZ -0.22 0.05 0.04 -0.04 7.32 7.15 1nu1A1 GLY 426 H 0.33 0.33 0.29 -0.55 8.43 8.83 1nu1A1 GLY 426 HA2 -0.23 0.11 0.39 -0.51 4.01 3.78 1nu1A1 GLY 426 HA3 -0.07 0.22 0.96 -0.51 4.01 4.61 1nu1A1 PRO 427 HA 0.05 -0.01 0.49 -0.51 4.44 4.46 1nu1A1 PRO 427 HB2 0.10 -0.06 0.28 -0.04 2.28 2.56 1nu1A1 PRO 427 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 1nu1A1 PRO 427 HG2 0.06 -0.03 -0.14 -0.04 2.03 1.87 1nu1A1 PRO 427 HG3 -0.01 0.50 -0.04 -0.04 2.03 2.44 1nu1A1 PRO 427 HD2 0.06 0.04 -0.20 -0.04 3.68 3.54 1nu1A1 PRO 427 HD3 -0.03 0.25 -0.17 -0.04 3.65 3.67 1nu1A1 ILE 428 H 0.11 0.37 -0.34 -0.55 8.25 7.83 1nu1A1 ILE 428 HA 0.11 0.10 0.29 -0.75 4.18 3.93 1nu1A1 ILE 428 HB 0.11 0.03 0.03 -0.04 1.89 2.01 1nu1A1 ILE 428 HG12 0.13 0.03 -0.17 -0.04 1.49 1.43 1nu1A1 ILE 428 HG13 0.11 0.04 -0.23 -0.04 1.21 1.08 1nu1A1 ILE 428 HG23 0.13 -0.01 -0.38 -0.04 0.93 0.63 1nu1A1 ILE 428 HD13 0.18 -0.02 -0.56 -0.04 0.88 0.43 1nu1A1 GLU 429 H 0.09 0.17 -0.51 -0.55 8.60 7.80 1nu1A1 GLU 429 HA 0.07 0.05 0.25 -0.75 4.29 3.90 1nu1A1 GLU 429 HB2 0.07 -0.04 0.05 -0.04 2.09 2.12 1nu1A1 GLU 429 HB3 0.10 0.03 0.04 -0.04 1.99 2.11 1nu1A1 GLU 429 HG2 0.06 0.02 -0.20 -0.04 2.34 2.18 1nu1A1 GLU 429 HG3 0.05 0.01 0.06 -0.04 2.34 2.43 1nu1A1 GLN 430 H 0.08 0.06 -0.40 -0.55 8.47 7.67 1nu1A1 GLN 430 HA 0.05 0.27 0.81 -0.75 4.36 4.73 1nu1A1 GLN 430 HB2 0.02 0.02 -0.03 -0.04 2.15 2.13 1nu1A1 GLN 430 HB3 0.04 0.13 0.07 -0.04 2.02 2.22 1nu1A1 GLN 430 HG2 0.04 -0.11 -0.22 -0.04 2.40 2.07 1nu1A1 GLN 430 HG3 0.02 0.03 0.01 -0.04 2.39 2.41 1nu1A1 GLN 430 HE21 -0.05 0.07 -0.01 -0.04 6.97 6.94 1nu1A1 GLN 430 HE22 -0.02 0.05 -0.01 -0.04 7.69 7.67 1nu1A1 LEU 431 H 0.09 0.14 -0.23 -0.55 8.37 7.81 1nu1A1 LEU 431 HA 0.11 -0.02 0.24 -0.75 4.35 3.92 1nu1A1 LEU 431 HB2 0.10 -0.13 0.04 -0.04 1.64 1.61 1nu1A1 LEU 431 HB3 0.08 0.10 0.03 -0.04 1.64 1.81 1nu1A1 LEU 431 HG 0.09 0.13 -0.26 -0.04 1.64 1.56 1nu1A1 LEU 431 HD13 0.11 -0.00 -0.06 -0.04 0.93 0.93 1nu1A1 LEU 431 HD23 0.09 -0.03 -0.12 -0.04 0.89 0.79 1nu1A1 PRO 432 HA 0.04 0.03 0.33 -0.51 4.44 4.33 1nu1A1 PRO 432 HB2 0.03 0.01 -0.09 -0.04 2.28 2.19 1nu1A1 PRO 432 HB3 0.03 -0.03 0.02 -0.04 2.02 1.99 1nu1A1 PRO 432 HG2 0.05 0.04 0.01 -0.04 2.03 2.10 1nu1A1 PRO 432 HG3 0.04 0.00 0.06 -0.04 2.03 2.10 1nu1A1 PRO 432 HD2 0.09 0.06 0.08 -0.04 3.68 3.87 1nu1A1 PRO 432 HD3 0.08 0.07 0.02 -0.04 3.65 3.77 1nu1A1 ASP 433 H 0.04 0.06 0.13 -0.55 8.40 8.08 1nu1A1 ASP 433 HA 0.07 0.15 0.38 -0.75 4.63 4.47 1nu1A1 ASP 433 HB2 0.04 0.10 0.15 -0.04 2.71 2.96 1nu1A1 ASP 433 HB3 0.04 -0.12 0.11 -0.04 2.70 2.69 1nu1A1 TYR 434 H 0.17 0.17 0.13 -0.55 8.29 8.21 1nu1A1 TYR 434 HA 0.03 0.14 0.27 -0.75 4.56 4.24 1nu1A1 TYR 434 HB2 0.01 0.02 0.06 -0.04 3.06 3.11 1nu1A1 TYR 434 HB3 0.01 -0.02 0.03 -0.04 2.98 2.96 1nu1A1 TYR 434 HD2 0.02 -0.07 -0.22 -0.04 7.15 6.84 1nu1A1 TYR 434 HE2 0.02 0.12 -0.04 -0.04 6.85 6.90 1nu1A1 ASN 435 H 0.13 0.06 -0.19 -0.55 8.53 7.98 1nu1A1 ASN 435 HA 0.10 0.17 0.45 -0.75 4.76 4.71 1nu1A1 ASN 435 HB2 0.06 -0.09 0.07 -0.04 2.88 2.88 1nu1A1 ASN 435 HB3 0.06 0.06 -0.01 -0.04 2.79 2.85 1nu1A1 ASN 435 HD21 0.07 0.06 0.01 -0.04 7.03 7.13 1nu1A1 ASN 435 HD22 0.07 -0.06 0.03 -0.04 7.74 7.74 1nu1A1 ARG 436 H 0.02 0.03 -0.33 -0.55 8.46 7.62 1nu1A1 ARG 436 HA -0.02 0.06 0.27 -0.75 4.34 3.89 1nu1A1 ARG 436 HB2 0.01 -0.05 0.10 -0.04 1.90 1.92 1nu1A1 ARG 436 HB3 0.00 0.04 0.02 -0.04 1.80 1.82 1nu1A1 ARG 436 HG2 0.00 0.05 -0.00 -0.04 1.67 1.68 1nu1A1 ARG 436 HG3 0.02 -0.06 -0.07 -0.04 1.67 1.51 1nu1A1 ARG 436 HD2 0.02 0.02 -0.01 -0.04 3.22 3.20 1nu1A1 ARG 436 HD3 0.02 -0.04 0.02 -0.04 3.22 3.17 1nu1A1 ILE 437 H -0.09 0.45 -0.22 -0.55 8.25 7.84 1nu1A1 ILE 437 HA -0.05 0.00 0.22 -0.75 4.18 3.60 1nu1A1 ILE 437 HB -0.30 0.09 0.03 -0.04 1.89 1.67 1nu1A1 ILE 437 HG12 0.01 -0.06 -0.08 -0.04 1.49 1.32 1nu1A1 ILE 437 HG13 -0.02 0.06 -0.20 -0.04 1.21 1.01 1nu1A1 ILE 437 HG23 -0.05 -0.00 -0.11 -0.04 0.93 0.73 1nu1A1 ILE 437 HD13 0.03 -0.02 -0.16 -0.04 0.88 0.70 1nu1A1 ARG 438 H -0.24 0.39 -0.47 -0.55 8.46 7.59 1nu1A1 ARG 438 HA -0.15 0.10 0.34 -0.75 4.34 3.88 1nu1A1 ARG 438 HB2 -0.27 -0.00 0.10 -0.04 1.90 1.69 1nu1A1 ARG 438 HB3 -0.06 0.06 0.23 -0.04 1.80 1.99 1nu1A1 ARG 438 HG2 0.11 -0.08 -0.06 -0.04 1.67 1.60 1nu1A1 ARG 438 HG3 0.08 -0.01 -0.36 -0.04 1.67 1.33 1nu1A1 ARG 438 HD2 0.00 0.05 0.06 -0.04 3.22 3.30 1nu1A1 ARG 438 HD3 0.12 -0.04 -0.05 -0.04 3.22 3.21 1nu1A1 SER 439 H -0.08 0.63 0.00 -0.55 8.46 8.47 1nu1A1 SER 439 HA -0.17 0.03 0.47 -0.75 4.49 4.07 1nu1A1 SER 439 HB2 -0.06 0.03 0.10 -0.04 3.95 3.98 1nu1A1 SER 439 HB3 -0.12 -0.07 0.05 -0.04 3.93 3.75 1nu1A1 GLY 440 H -0.13 0.40 -0.43 -0.55 8.43 7.73 1nu1A1 GLY 440 HA2 -0.14 0.00 0.39 -0.51 4.01 3.76 1nu1A1 GLY 440 HA3 -0.07 -0.04 0.29 -0.51 4.01 3.68 1nu1A1 MET 441 H -0.20 0.45 -0.74 -0.55 8.47 7.44 1nu1A1 MET 441 HA -0.06 0.08 0.63 -0.75 4.52 4.41 1nu1A1 MET 441 HB2 -0.03 0.20 0.22 -0.04 2.15 2.50 1nu1A1 MET 441 HB3 -0.05 -0.06 0.35 -0.04 2.03 2.22 1nu1A1 MET 441 HG2 -0.04 0.17 0.09 -0.04 2.63 2.81 1nu1A1 MET 441 HG3 -0.02 0.09 0.14 -0.04 2.56 2.72 1nu1A1 MET 441 HE3 -0.11 0.06 0.07 -0.04 2.10 2.08 1nu1A1 PHE 442 H -0.40 0.46 -0.54 -0.55 8.34 7.30 1nu1A1 PHE 442 HA -0.63 0.00 0.46 -0.75 4.62 3.69 1nu1A1 PHE 442 HB2 -0.74 -0.02 0.08 -0.04 3.15 2.42 1nu1A1 PHE 442 HB3 -0.62 0.10 -0.12 -0.04 3.06 2.38 1nu1A1 PHE 442 HD2 0.00 0.01 -0.42 -0.04 7.28 6.84 1nu1A1 PHE 442 HE2 0.04 -0.09 -0.12 -0.04 7.38 7.18 1nu1A1 PHE 442 HZ 0.04 -0.09 -0.04 -0.04 7.32 7.19 1nu1A1 TRP 443 H 0.50 0.19 0.14 -0.55 7.97 8.25 1nu1A1 TRP 443 HA 0.08 0.31 0.85 -0.75 4.62 5.11 1nu1A1 TRP 443 HB2 0.10 -0.13 0.14 -0.04 3.23 3.30 1nu1A1 TRP 443 HB3 0.03 0.18 -0.04 -0.04 3.23 3.36 1nu1A1 TRP 443 HD1 0.31 -0.12 -0.04 -0.04 7.22 7.33 1nu1A1 TRP 443 HE1 0.02 0.04 -0.05 -0.04 10.20 10.17 1nu1A1 TRP 443 HE3 -0.02 0.05 -0.05 -0.04 7.59 7.53 1nu1A1 TRP 443 HZ2 -0.05 0.01 -0.19 -0.04 7.44 7.17 1nu1A1 TRP 443 HZ3 -0.12 -0.02 0.08 -0.04 7.13 7.03 1nu1A1 TRP 443 HH2 -0.07 0.06 0.01 -0.04 7.19 7.16 1nu1A1 LEU 444 H 0.39 0.18 0.12 -0.55 8.37 8.51 1nu1A1 LEU 444 HA 0.35 0.15 0.39 -0.75 4.35 4.49 1nu1A1 LEU 444 HB2 0.15 -0.03 0.05 -0.04 1.64 1.77 1nu1A1 LEU 444 HB3 0.16 0.04 0.06 -0.04 1.64 1.87 1nu1A1 LEU 444 HG 0.33 0.00 0.06 -0.04 1.64 1.99 1nu1A1 LEU 444 HD13 0.12 -0.00 0.02 -0.04 0.93 1.02 1nu1A1 LEU 444 HD23 0.23 0.01 -0.02 -0.04 0.89 1.08 1nu1A1 ARG 445 H 0.11 0.02 -0.20 -0.55 8.46 7.84 1nu1A1 ARG 445 HA 0.03 0.04 0.29 -0.75 4.34 3.95 1nu1A1 ARG 445 HB2 -0.19 -0.15 0.02 -0.04 1.90 1.53 1nu1A1 ARG 445 HB3 -0.01 0.09 -0.24 -0.04 1.80 1.59 1nu1A1 ARG 445 HG2 -0.18 0.03 -0.02 -0.04 1.67 1.46 1nu1A1 ARG 445 HG3 -0.27 -0.05 0.03 -0.04 1.67 1.34 1nu1A1 ARG 445 HD2 -1.15 -0.00 -0.04 -0.04 3.22 1.99 1nu1A1 ARG 445 HD3 -0.46 0.02 -0.04 -0.04 3.22 2.71 1nu1A1 PHE 446 H 0.57 0.06 -0.22 -0.55 8.34 8.21 1nu1A1 PHE 446 HA 0.12 0.11 0.40 -0.75 4.62 4.50 1nu1A1 PHE 446 HB2 0.29 -0.03 0.01 -0.04 3.15 3.38 1nu1A1 PHE 446 HB3 0.51 -0.00 0.04 -0.04 3.06 3.57 1nu1A1 PHE 446 HD2 0.05 -0.00 0.02 -0.04 7.28 7.31 1nu1A1 PHE 446 HE2 -0.14 0.02 0.03 -0.04 7.38 7.25 1nu1A1 PHE 446 HZ -0.12 0.01 0.02 -0.04 7.32 7.20